<?xml version="1.0" encoding="UTF-8"?>
<cml xmlns="http://www.xml-cml.org/schema" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="CMLComp" fileId="siesta.xml">
  <metadata content="625b1350-692f-11ef-5c78-b04cadffe8c7" name="UUID"/>
  <metadataList>
    <metadata content="Siesta" name="siesta:Program"/>
    <metadata content="                                       siesta-3.0-b" name="siesta:Version"/>
    <metadata content="x86_64-linux-gnu_4.4-shared" name="siesta:Arch"/>
    <metadata content="mpif90 -m64 -O2     " name="siesta:Flags"/>
    <metadata content="2024-09-02T16-29-07" name="siesta:StartTime"/>
    <metadata content="Parallel" name="siesta:Mode"/>
    <metadata content="16" name="siesta:Nodes"/>
    <metadata content="false" name="siesta:NetCDF"/>
  </metadataList>
  <module title="Initial System">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.320000000000e-3" y3="6.800000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230790000000e0" y3="7.083200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230890000000e0" y3="2.127720000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.440000000000e-3" y3="2.835270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454370000000e0" y3="6.900000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225840000000e0" y3="7.081800000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225760000000e0" y3="2.127740000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454190000000e0" y3="2.835370000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910940000000e0" y3="7.800000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="7.083200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682530000000e0" y3="2.127800000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910870000000e0" y3="2.835250000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367790000000e0" y3="6.500000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139510000000e0" y3="7.082500000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139480000000e0" y3="2.127710000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367750000000e0" y3="2.835260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824100000000e0" y3="7.100000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595740000000e0" y3="7.082200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595750000000e0" y3="2.127750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823990000000e0" y3="2.835380000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228028000000e1" y3="7.400000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105222000000e1" y3="7.083800000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217000000e1" y3="2.127730000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228025000000e1" y3="2.835280000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473733000000e1" y3="7.300000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350891000000e1" y3="7.082200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350889000000e1" y3="2.127740000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473728000000e1" y3="2.835180000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719404000000e1" y3="7.500000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596541000000e1" y3="7.081900000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596538000000e1" y3="2.127770000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719389000000e1" y3="2.835340000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965079000000e1" y3="7.400000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842243000000e1" y3="7.083200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842232000000e1" y3="2.127680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965055000000e1" y3="2.835320000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.440000000000e-3" y3="4.254730000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230890000000e0" y3="4.962280000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230790000000e0" y3="6.381680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.320000000000e-3" y3="7.089320000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454190000000e0" y3="4.254630000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225760000000e0" y3="4.962270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225840000000e0" y3="6.381820000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454370000000e0" y3="7.089310000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910870000000e0" y3="4.254750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682530000000e0" y3="4.962200000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="6.381680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910930000000e0" y3="7.089220000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367750000000e0" y3="4.254740000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139480000000e0" y3="4.962290000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139510000000e0" y3="6.381750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367790000000e0" y3="7.089350000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823990000000e0" y3="4.254620000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595750000000e0" y3="4.962250000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595740000000e0" y3="6.381780000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824100000000e0" y3="7.089290000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228025000000e1" y3="4.254720000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217000000e1" y3="4.962270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105222000000e1" y3="6.381620000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228028000000e1" y3="7.089260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473728000000e1" y3="4.254820000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350888000000e1" y3="4.962260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350891000000e1" y3="6.381780000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473733000000e1" y3="7.089270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719389000000e1" y3="4.254660000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596538000000e1" y3="4.962230000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596541000000e1" y3="6.381800000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719404000000e1" y3="7.089250000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965055000000e1" y3="4.254680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842232000000e1" y3="4.962320000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842243000000e1" y3="6.381680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965079000000e1" y3="7.089260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.350000000000e-3" y3="8.508960000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230770000000e0" y3="9.216390000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230860000000e0" y3="1.063573000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.380000000000e-3" y3="1.134337000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454400000000e0" y3="8.508680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225860000000e0" y3="9.216270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225860000000e0" y3="1.063576000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454320000000e0" y3="1.134326000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910950000000e0" y3="8.508810000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682620000000e0" y3="9.216040000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="1.063573000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910900000000e0" y3="1.134315000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367810000000e0" y3="8.508940000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="9.216330000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="1.063571000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367830000000e0" y3="1.134334000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="8.508610000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595820000000e0" y3="9.216240000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595900000000e0" y3="1.063569000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="1.134330000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228033000000e1" y3="8.508820000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105224000000e1" y3="9.216080000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105226000000e1" y3="1.063567000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228031000000e1" y3="1.134322000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473736000000e1" y3="8.508990000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350901000000e1" y3="9.216310000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350894000000e1" y3="1.063576000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473734000000e1" y3="1.134334000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719405000000e1" y3="8.508630000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596553000000e1" y3="9.216240000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596556000000e1" y3="1.063577000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719401000000e1" y3="1.134324000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965073000000e1" y3="8.508750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842242000000e1" y3="9.216010000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842237000000e1" y3="1.063564000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.134321000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.390000000000e-3" y3="1.276273000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230930000000e0" y3="1.347038000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230930000000e0" y3="1.488963000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.390000000000e-3" y3="1.559727000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454340000000e0" y3="1.276266000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225820000000e0" y3="1.347031000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225820000000e0" y3="1.488969000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454340000000e0" y3="1.559734000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910890000000e0" y3="1.276278000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682590000000e0" y3="1.347021000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682590000000e0" y3="1.488979000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910890000000e0" y3="1.559722000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367740000000e0" y3="1.276266000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139430000000e0" y3="1.347037000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139430000000e0" y3="1.488963000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367740000000e0" y3="1.559734000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824030000000e0" y3="1.276265000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595720000000e0" y3="1.347034000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595720000000e0" y3="1.488966000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824030000000e0" y3="1.559735000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023000000e1" y3="1.276278000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105215000000e1" y3="1.347028000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105215000000e1" y3="1.488972000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023000000e1" y3="1.559722000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473727000000e1" y3="1.276279000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350880000000e1" y3="1.347036000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350880000000e1" y3="1.488964000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473727000000e1" y3="1.559721000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719397000000e1" y3="1.276270000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596545000000e1" y3="1.347030000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596545000000e1" y3="1.488970000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719397000000e1" y3="1.559730000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.276274000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842232000000e1" y3="1.347025000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842233000000e1" y3="1.488975000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.559726000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.380000000000e-3" y3="1.701663000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230860000000e0" y3="1.772427000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230770000000e0" y3="1.914362000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.350000000000e-3" y3="1.985104000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454320000000e0" y3="1.701674000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225860000000e0" y3="1.772424000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225850000000e0" y3="1.914373000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454400000000e0" y3="1.985132000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910900000000e0" y3="1.701685000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="1.772427000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682620000000e0" y3="1.914395000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910950000000e0" y3="1.985119000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367820000000e0" y3="1.701666000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="1.772429000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="1.914367000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367810000000e0" y3="1.985106000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="1.701670000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595900000000e0" y3="1.772431000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595820000000e0" y3="1.914376000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="1.985139000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228031000000e1" y3="1.701678000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105226000000e1" y3="1.772433000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105224000000e1" y3="1.914392000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228033000000e1" y3="1.985118000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473734000000e1" y3="1.701666000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350894000000e1" y3="1.772424000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350901000000e1" y3="1.914369000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473736000000e1" y3="1.985101000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719401000000e1" y3="1.701676000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596556000000e1" y3="1.772423000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596553000000e1" y3="1.914376000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719405000000e1" y3="1.985137000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.701679000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842237000000e1" y3="1.772436000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842242000000e1" y3="1.914399000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965073000000e1" y3="1.985125000000e1" z3="0.000000000000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.721600000000e-1" y3="1.638574000000e1" z3="-5.702000000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.190360000000e0" y3="1.653800000000e1" z3="-4.223000000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340853000000e1" y3="1.649301000000e1" z3="-4.610400000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.473160000000e0" y3="1.421430000000e1" z3="-3.140700000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.892940000000e0" y3="1.419476000000e1" z3="-3.298300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718589000000e1" y3="1.421430000000e1" z3="-3.119100000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.485700000000e-1" y3="9.910870000000e0" z3="-1.068700000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.265760000000e0" y3="9.884840000000e0" z3="-1.106300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.454485000000e1" y3="9.962720000000e0" z3="-9.911000000000e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="3.731530000000e0" y3="7.763080000000e0" z3="-1.099200000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.094927000000e1" y3="7.810940000000e0" z3="-1.028000000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830610000000e1" y3="7.617790000000e0" z3="-1.313400000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.345770000000e0" y3="3.275000000000e0" z3="-1.444600000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.063070000000e0" y3="3.318070000000e0" z3="-1.381100000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347807000000e1" y3="3.439170000000e0" z3="-1.202300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.329630000000e0" y3="1.263390000000e0" z3="-1.274100000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.753760000000e0" y3="1.270070000000e0" z3="-1.264300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709411000000e1" y3="1.203500000000e0" z3="-1.362600000000e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0023,.0007,0;-1.2308,.7083,0;-1.2309,2.1277,0;-.0024,2.8353,0;2.4544,.0007,0;1.2258,.7082,0;1.2258,2.1277,0;2.4542,2.8354,0;4.9109,.0008,0;3.6827,.7083,0;3.6825,2.1278,0;4.9109,2.8352,0;7.3678,.0006,0;6.1395,.7083,0;6.1395,2.1277,0;7.3678,2.8353,0;9.8241,.0007,0;8.5957,.7082,0;8.5958,2.1277,0;9.824,2.8354,0;12.2803,.0007,0;11.0522,.7084,0;11.0522,2.1277,0;12.2803,2.8353,0;14.7373,.0007,0;13.5089,.7082,0;13.5089,2.1277,0;14.7373,2.8352,0;17.194,.0008,0;15.9654,.7082,0;15.9654,2.1278,0;17.1939,2.8353,0;19.6508,.0007,0;18.4224,.7083,0;18.4223,2.1277,0;19.6505,2.8353,0;-.0024,4.2547,0;-1.2309,4.9623,0;-1.2308,6.3817,0;-.0023,7.0893,0;2.4542,4.2546,0;1.2258,4.9623,0;1.2258,6.3818,0;2.4544,7.0893,0;4.9109,4.2547,0;3.6825,4.9622,0;3.6827,6.3817,0;4.9109,7.0892,0;7.3678,4.2547,0;6.1395,4.9623,0;6.1395,6.3818,0;7.3678,7.0893,0;9.824,4.2546,0;8.5958,4.9623,0;8.5957,6.3818,0;9.8241,7.0893,0;12.2803,4.2547,0;11.0522,4.9623,0;11.0522,6.3816,0;12.2803,7.0893,0;14.7373,4.2548,0;13.5089,4.9623,0;13.5089,6.3818,0;14.7373,7.0893,0;17.1939,4.2547,0;15.9654,4.9622,0;15.9654,6.3818,0;17.194,7.0892,0;19.6505,4.2547,0;18.4223,4.9623,0;18.4224,6.3817,0;19.6508,7.0893,0;-.0024,8.509,0;-1.2308,9.2164,0;-1.2309,10.6357,0;-.0024,11.3434,0;2.4544,8.5087,0;1.2259,9.2163,0;1.2259,10.6358,0;2.4543,11.3433,0;4.9109,8.5088,0;3.6826,9.216,0;3.6827,10.6357,0;4.9109,11.3431,0;7.3678,8.5089,0;6.1396,9.2163,0;6.1396,10.6357,0;7.3678,11.3433,0;9.8241,8.5086,0;8.5958,9.2162,0;8.5959,10.6357,0;9.8241,11.3433,0;12.2803,8.5088,0;11.0522,9.2161,0;11.0523,10.6357,0;12.2803,11.3432,0;14.7374,8.509,0;13.509,9.2163,0;13.5089,10.6358,0;14.7373,11.3433,0;17.1941,8.5086,0;15.9655,9.2162,0;15.9656,10.6358,0;17.194,11.3432,0;19.6507,8.5087,0;18.4224,9.216,0;18.4224,10.6356,0;19.6506,11.3432,0;-.0024,12.7627,0;-1.2309,13.4704,0;-1.2309,14.8896,0;-.0024,15.5973,0;2.4543,12.7627,0;1.2258,13.4703,0;1.2258,14.8897,0;2.4543,15.5973,0;4.9109,12.7628,0;3.6826,13.4702,0;3.6826,14.8898,0;4.9109,15.5972,0;7.3677,12.7627,0;6.1394,13.4704,0;6.1394,14.8896,0;7.3677,15.5973,0;9.824,12.7627,0;8.5957,13.4703,0;8.5957,14.8897,0;9.824,15.5974,0;12.2802,12.7628,0;11.0521,13.4703,0;11.0521,14.8897,0;12.2802,15.5972,0;14.7373,12.7628,0;13.5088,13.4704,0;13.5088,14.8896,0;14.7373,15.5972,0;17.194,12.7627,0;15.9655,13.4703,0;15.9655,14.8897,0;17.194,15.5973,0;19.6506,12.7627,0;18.4223,13.4703,0;18.4223,14.8897,0;19.6506,15.5973,0;-.0024,17.0166,0;-1.2309,17.7243,0;-1.2308,19.1436,0;-.0024,19.851,0;2.4543,17.0167,0;1.2259,17.7242,0;1.2259,19.1437,0;2.4544,19.8513,0;4.9109,17.0169,0;3.6827,17.7243,0;3.6826,19.144,0;4.9109,19.8512,0;7.3678,17.0167,0;6.1396,17.7243,0;6.1396,19.1437,0;7.3678,19.8511,0;9.8241,17.0167,0;8.5959,17.7243,0;8.5958,19.1438,0;9.8241,19.8514,0;12.2803,17.0168,0;11.0523,17.7243,0;11.0522,19.1439,0;12.2803,19.8512,0;14.7373,17.0167,0;13.5089,17.7242,0;13.509,19.1437,0;14.7374,19.851,0;17.194,17.0168,0;15.9656,17.7242,0;15.9655,19.1438,0;17.1941,19.8514,0;19.6506,17.0168,0;18.4224,17.7244,0;18.4224,19.144,0;19.6507,19.8513,0;-.9722,16.3857,-.5702;6.1904,16.538,-.4223;13.4085,16.493,-.461;2.4732,14.2143,-.3141;9.8929,14.1948,-.3298;17.1859,14.2143,-.3119;.1486,9.9109,-.1069;7.2658,9.8848,-.1106;14.5449,9.9627,-.0991;3.7315,7.7631,-.1099;10.9493,7.8109,-.1028;18.3061,7.6178,-.1313;-1.3458,3.275,-.1445;6.0631,3.3181,-.1381;13.4781,3.4392,-.1202;2.3296,1.2634,-.1274;9.7538,1.2701,-.1264;17.0941,1.2035,-.1363;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">4.178186126759e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">0.000000000000e0 4.019449069026e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:angstrom">0.000000000000e0 0.000000000000e0 3.779453755549e1</latticeVector>
    </lattice>
    <property dictRef="siesta:shape">
      <scalar dataType="xsd:string">slab</scalar>
    </property>
  </module>
  <parameterList title="Input Parameters">
    <parameter dictRef="siesta:sname" name="SystemName">
      <scalar dataType="xsd:string"/>
    </parameter>
    <parameter dictRef="siesta:slabel" name="SystemLabel">
      <scalar dataType="xsd:string">siesta</scalar>
    </parameter>
    <parameter dictRef="siesta:verbosity" name="LongOutput">
      <scalar dataType="xsd:boolean">true</scalar>
    </parameter>
    <parameter dictRef="siesta:ns" title="NumberOfSpecies">
      <scalar dataType="xsd:integer" units="cmlUnits:countable">2</scalar>
    </parameter>
    <parameter name="WriteDenChar">
      <scalar dataType="xsd:boolean">true</scalar>
    </parameter>
    <parameter name="WriteMullikenPop">
      <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">1</scalar>
    </parameter>
    <parameter dictRef="siesta:g2max" name="MeshCutOff">
      <scalar dataType="fpx:real" units="siestaUnits:Ry">2.000000000000e2</scalar>
    </parameter>
    <parameter dictRef="siesta:NetCharge" name="NetCharge">
      <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar>
    </parameter>
    <parameter dictRef="siesta:maxscf" name="MaxSCFIterations">
      <scalar dataType="xsd:integer" units="cmlUnits:countable">200</scalar>
    </parameter>
    <parameter dictRef="siesta:maxsav" name="DM.NumberPulay">
      <scalar dataType="xsd:integer" units="cmlUnits:countable">6</scalar>
    </parameter>
    <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden">
      <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
    </parameter>
    <parameter dictRef="siesta:mix" name="DM.MixSCF1">
      <scalar dataType="xsd:boolean">false</scalar>
    </parameter>
    <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile">
      <scalar dataType="xsd:boolean">false</scalar>
    </parameter>
    <parameter dictRef="siesta:wmix" name="DM.MixingWeight">
      <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-1</scalar>
    </parameter>
    <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance">
      <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar>
    </parameter>
    <parameter dictRef="siesta:nkick" name="DM.NumberKick">
      <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar>
    </parameter>
    <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight">
      <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar>
    </parameter>
    <parameter dictRef="siesta:dDtol" name="DM.Tolerance">
      <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar>
    </parameter>
    <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence">
      <scalar dataType="xsd:boolean">false</scalar>
    </parameter>
    <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance">
      <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-4</scalar>
    </parameter>
    <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence">
      <scalar dataType="xsd:boolean">false</scalar>
    </parameter>
    <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance">
      <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-6</scalar>
    </parameter>
    <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM">
      <scalar dataType="xsd:boolean">true</scalar>
    </parameter>
    <parameter dictRef="siesta:negl" name="NeglNonOverlapInt">
      <scalar dataType="xsd:boolean">false</scalar>
    </parameter>
    <parameter dictRef="siesta:SCFmethod" name="SolutionMethod">
      <scalar dataType="xsd:string">diagon</scalar>
    </parameter>
    <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer">
      <scalar dataType="xsd:boolean">false</scalar>
    </parameter>
    <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory">
      <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar>
    </parameter>
    <parameter dictRef="siesta:etemp" name="ElectronicTemperature">
      <scalar dataType="fpx:real" units="siestaUnits:Ry">1.900000000000e-3</scalar>
    </parameter>
    <parameter dictRef="siesta:fixspin" name="FixSpin">
      <scalar dataType="xsd:boolean">false</scalar>
    </parameter>
    <parameter dictRef="siesta:ts" name="TotalSpin">
      <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar>
    </parameter>
    <parameter name="MD.TypeOfRun">
      <scalar dataType="xsd:string">CG</scalar>
    </parameter>
    <parameter name="MD.UseSaveCG">
      <scalar dataType="xsd:boolean">true</scalar>
    </parameter>
    <parameter name="MD.NumCGSteps">
      <scalar dataType="xsd:integer" units="cmlUnits:countable">200</scalar>
    </parameter>
    <parameter name="MD.MaxCGDispl">
      <scalar dataType="fpx:real" units="siestaUnits:Bohr">2.000000000000e-1</scalar>
    </parameter>
    <parameter name="MD.MaxForceTol">
      <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr">3.889348769126e-4</scalar>
    </parameter>
    <parameter name="MD.BulkModulus">
      <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar>
    </parameter>
  </parameterList>
  <propertyList dictRef="siesta:kpoints" title="k-points">
    <property dictRef="siesta:nkpnt">
      <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
    </property>
    <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/>
    <property dictRef="siesta:kcutof">
      <scalar dataType="fpx:real" units="siestaUnits:angstrom">1.000000000000e1</scalar>
    </property>
  </propertyList>
  <property dictRef="siesta:kscell">
    <matrix columns="3" dataType="xsd:integer" rows="3" units="siestaUnits:Ang">1 0 0 0 1 0 0 0 1</matrix>
  </property>
  <property dictRef="siesta:kdispl">
    <array dataType="fpx:real" size="3" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array>
  </property>
  <module dictRef="CG" role="step" serial="1">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.320000000000e-3" y3="6.800000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230790000000e0" y3="7.083200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230890000000e0" y3="2.127720000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.440000000000e-3" y3="2.835270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454370000000e0" y3="6.900000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225840000000e0" y3="7.081800000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225760000000e0" y3="2.127740000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454190000000e0" y3="2.835370000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910940000000e0" y3="7.800000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="7.083200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682530000000e0" y3="2.127800000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910870000000e0" y3="2.835250000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367790000000e0" y3="6.500000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139510000000e0" y3="7.082500000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139480000000e0" y3="2.127710000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367750000000e0" y3="2.835260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824100000000e0" y3="7.100000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595740000000e0" y3="7.082200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595750000000e0" y3="2.127750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823990000000e0" y3="2.835380000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228028000000e1" y3="7.400000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105222000000e1" y3="7.083800000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217000000e1" y3="2.127730000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228025000000e1" y3="2.835280000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473733000000e1" y3="7.300000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350891000000e1" y3="7.082200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350889000000e1" y3="2.127740000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473728000000e1" y3="2.835180000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719404000000e1" y3="7.500000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596541000000e1" y3="7.081900000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596538000000e1" y3="2.127770000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719389000000e1" y3="2.835340000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965079000000e1" y3="7.400000000000e-4" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842243000000e1" y3="7.083200000000e-1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842232000000e1" y3="2.127680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965055000000e1" y3="2.835320000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.440000000000e-3" y3="4.254730000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230890000000e0" y3="4.962280000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230790000000e0" y3="6.381680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.320000000000e-3" y3="7.089320000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454190000000e0" y3="4.254630000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225760000000e0" y3="4.962270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225840000000e0" y3="6.381820000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454370000000e0" y3="7.089310000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910870000000e0" y3="4.254750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682530000000e0" y3="4.962200000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="6.381680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910930000000e0" y3="7.089220000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367750000000e0" y3="4.254740000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139480000000e0" y3="4.962290000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139510000000e0" y3="6.381750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367790000000e0" y3="7.089350000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823990000000e0" y3="4.254620000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595750000000e0" y3="4.962250000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595740000000e0" y3="6.381780000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824100000000e0" y3="7.089290000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228025000000e1" y3="4.254720000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217000000e1" y3="4.962270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105222000000e1" y3="6.381620000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228028000000e1" y3="7.089260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473728000000e1" y3="4.254820000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350888000000e1" y3="4.962260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350891000000e1" y3="6.381780000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473733000000e1" y3="7.089270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719389000000e1" y3="4.254660000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596538000000e1" y3="4.962230000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596541000000e1" y3="6.381800000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719404000000e1" y3="7.089250000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965055000000e1" y3="4.254680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842232000000e1" y3="4.962320000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842243000000e1" y3="6.381680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965079000000e1" y3="7.089260000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.350000000000e-3" y3="8.508960000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230770000000e0" y3="9.216390000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230860000000e0" y3="1.063573000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.380000000000e-3" y3="1.134337000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454400000000e0" y3="8.508680000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225860000000e0" y3="9.216270000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225860000000e0" y3="1.063576000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454320000000e0" y3="1.134326000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910950000000e0" y3="8.508810000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682620000000e0" y3="9.216040000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="1.063573000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910900000000e0" y3="1.134315000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367810000000e0" y3="8.508940000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="9.216330000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="1.063571000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367830000000e0" y3="1.134334000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="8.508610000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595820000000e0" y3="9.216240000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595900000000e0" y3="1.063569000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="1.134330000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228033000000e1" y3="8.508820000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105224000000e1" y3="9.216080000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105226000000e1" y3="1.063567000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228031000000e1" y3="1.134322000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473736000000e1" y3="8.508990000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350901000000e1" y3="9.216310000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350894000000e1" y3="1.063576000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473734000000e1" y3="1.134334000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719405000000e1" y3="8.508630000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596553000000e1" y3="9.216240000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596556000000e1" y3="1.063577000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719401000000e1" y3="1.134324000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965073000000e1" y3="8.508750000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842242000000e1" y3="9.216010000000e0" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842237000000e1" y3="1.063564000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.134321000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.390000000000e-3" y3="1.276273000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230930000000e0" y3="1.347038000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230930000000e0" y3="1.488963000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.390000000000e-3" y3="1.559727000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454340000000e0" y3="1.276266000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225820000000e0" y3="1.347031000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225820000000e0" y3="1.488969000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454340000000e0" y3="1.559734000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910890000000e0" y3="1.276278000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682590000000e0" y3="1.347021000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682590000000e0" y3="1.488979000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910890000000e0" y3="1.559722000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367740000000e0" y3="1.276266000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139430000000e0" y3="1.347037000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139430000000e0" y3="1.488963000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367740000000e0" y3="1.559734000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824030000000e0" y3="1.276265000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595720000000e0" y3="1.347034000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595720000000e0" y3="1.488966000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824030000000e0" y3="1.559735000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023000000e1" y3="1.276278000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105215000000e1" y3="1.347028000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105215000000e1" y3="1.488972000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023000000e1" y3="1.559722000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473727000000e1" y3="1.276279000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350880000000e1" y3="1.347036000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350880000000e1" y3="1.488964000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473727000000e1" y3="1.559721000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719397000000e1" y3="1.276270000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596545000000e1" y3="1.347030000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596545000000e1" y3="1.488970000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719397000000e1" y3="1.559730000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.276274000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842232000000e1" y3="1.347025000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842233000000e1" y3="1.488975000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.559726000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.380000000000e-3" y3="1.701663000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230860000000e0" y3="1.772427000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230770000000e0" y3="1.914362000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.350000000000e-3" y3="1.985104000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454320000000e0" y3="1.701674000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225860000000e0" y3="1.772424000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225850000000e0" y3="1.914373000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454400000000e0" y3="1.985132000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910900000000e0" y3="1.701685000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682660000000e0" y3="1.772427000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682620000000e0" y3="1.914395000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910950000000e0" y3="1.985119000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367820000000e0" y3="1.701666000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="1.772429000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139560000000e0" y3="1.914367000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367810000000e0" y3="1.985106000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="1.701670000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595900000000e0" y3="1.772431000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595820000000e0" y3="1.914376000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824130000000e0" y3="1.985139000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228031000000e1" y3="1.701678000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105226000000e1" y3="1.772433000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105224000000e1" y3="1.914392000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228033000000e1" y3="1.985118000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473734000000e1" y3="1.701666000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350894000000e1" y3="1.772424000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350901000000e1" y3="1.914369000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473736000000e1" y3="1.985101000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719401000000e1" y3="1.701676000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596556000000e1" y3="1.772423000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596553000000e1" y3="1.914376000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719405000000e1" y3="1.985137000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965059000000e1" y3="1.701679000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842237000000e1" y3="1.772436000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842242000000e1" y3="1.914399000000e1" z3="0.000000000000e0"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965073000000e1" y3="1.985125000000e1" z3="0.000000000000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.721600000000e-1" y3="1.638574000000e1" z3="-5.702000000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.190360000000e0" y3="1.653800000000e1" z3="-4.223000000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340853000000e1" y3="1.649301000000e1" z3="-4.610400000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.473160000000e0" y3="1.421430000000e1" z3="-3.140700000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.892940000000e0" y3="1.419476000000e1" z3="-3.298300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718589000000e1" y3="1.421430000000e1" z3="-3.119100000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.485700000000e-1" y3="9.910870000000e0" z3="-1.068700000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.265760000000e0" y3="9.884840000000e0" z3="-1.106300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.454485000000e1" y3="9.962720000000e0" z3="-9.911000000000e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="3.731530000000e0" y3="7.763080000000e0" z3="-1.099200000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.094927000000e1" y3="7.810940000000e0" z3="-1.028000000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830610000000e1" y3="7.617790000000e0" z3="-1.313400000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.345770000000e0" y3="3.275000000000e0" z3="-1.444600000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.063070000000e0" y3="3.318070000000e0" z3="-1.381100000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347807000000e1" y3="3.439170000000e0" z3="-1.202300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.329630000000e0" y3="1.263390000000e0" z3="-1.274100000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.753760000000e0" y3="1.270070000000e0" z3="-1.264300000000e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709411000000e1" y3="1.203500000000e0" z3="-1.362600000000e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0023,.0007,0;-1.2308,.7083,0;-1.2309,2.1277,0;-.0024,2.8353,0;2.4544,.0007,0;1.2258,.7082,0;1.2258,2.1277,0;2.4542,2.8354,0;4.9109,.0008,0;3.6827,.7083,0;3.6825,2.1278,0;4.9109,2.8352,0;7.3678,.0006,0;6.1395,.7083,0;6.1395,2.1277,0;7.3678,2.8353,0;9.8241,.0007,0;8.5957,.7082,0;8.5958,2.1277,0;9.824,2.8354,0;12.2803,.0007,0;11.0522,.7084,0;11.0522,2.1277,0;12.2803,2.8353,0;14.7373,.0007,0;13.5089,.7082,0;13.5089,2.1277,0;14.7373,2.8352,0;17.194,.0008,0;15.9654,.7082,0;15.9654,2.1278,0;17.1939,2.8353,0;19.6508,.0007,0;18.4224,.7083,0;18.4223,2.1277,0;19.6505,2.8353,0;-.0024,4.2547,0;-1.2309,4.9623,0;-1.2308,6.3817,0;-.0023,7.0893,0;2.4542,4.2546,0;1.2258,4.9623,0;1.2258,6.3818,0;2.4544,7.0893,0;4.9109,4.2547,0;3.6825,4.9622,0;3.6827,6.3817,0;4.9109,7.0892,0;7.3678,4.2547,0;6.1395,4.9623,0;6.1395,6.3818,0;7.3678,7.0893,0;9.824,4.2546,0;8.5958,4.9623,0;8.5957,6.3818,0;9.8241,7.0893,0;12.2803,4.2547,0;11.0522,4.9623,0;11.0522,6.3816,0;12.2803,7.0893,0;14.7373,4.2548,0;13.5089,4.9623,0;13.5089,6.3818,0;14.7373,7.0893,0;17.1939,4.2547,0;15.9654,4.9622,0;15.9654,6.3818,0;17.194,7.0892,0;19.6505,4.2547,0;18.4223,4.9623,0;18.4224,6.3817,0;19.6508,7.0893,0;-.0024,8.509,0;-1.2308,9.2164,0;-1.2309,10.6357,0;-.0024,11.3434,0;2.4544,8.5087,0;1.2259,9.2163,0;1.2259,10.6358,0;2.4543,11.3433,0;4.9109,8.5088,0;3.6826,9.216,0;3.6827,10.6357,0;4.9109,11.3431,0;7.3678,8.5089,0;6.1396,9.2163,0;6.1396,10.6357,0;7.3678,11.3433,0;9.8241,8.5086,0;8.5958,9.2162,0;8.5959,10.6357,0;9.8241,11.3433,0;12.2803,8.5088,0;11.0522,9.2161,0;11.0523,10.6357,0;12.2803,11.3432,0;14.7374,8.509,0;13.509,9.2163,0;13.5089,10.6358,0;14.7373,11.3433,0;17.1941,8.5086,0;15.9655,9.2162,0;15.9656,10.6358,0;17.194,11.3432,0;19.6507,8.5087,0;18.4224,9.216,0;18.4224,10.6356,0;19.6506,11.3432,0;-.0024,12.7627,0;-1.2309,13.4704,0;-1.2309,14.8896,0;-.0024,15.5973,0;2.4543,12.7627,0;1.2258,13.4703,0;1.2258,14.8897,0;2.4543,15.5973,0;4.9109,12.7628,0;3.6826,13.4702,0;3.6826,14.8898,0;4.9109,15.5972,0;7.3677,12.7627,0;6.1394,13.4704,0;6.1394,14.8896,0;7.3677,15.5973,0;9.824,12.7627,0;8.5957,13.4703,0;8.5957,14.8897,0;9.824,15.5974,0;12.2802,12.7628,0;11.0521,13.4703,0;11.0521,14.8897,0;12.2802,15.5972,0;14.7373,12.7628,0;13.5088,13.4704,0;13.5088,14.8896,0;14.7373,15.5972,0;17.194,12.7627,0;15.9655,13.4703,0;15.9655,14.8897,0;17.194,15.5973,0;19.6506,12.7627,0;18.4223,13.4703,0;18.4223,14.8897,0;19.6506,15.5973,0;-.0024,17.0166,0;-1.2309,17.7243,0;-1.2308,19.1436,0;-.0024,19.851,0;2.4543,17.0167,0;1.2259,17.7242,0;1.2259,19.1437,0;2.4544,19.8513,0;4.9109,17.0169,0;3.6827,17.7243,0;3.6826,19.144,0;4.9109,19.8512,0;7.3678,17.0167,0;6.1396,17.7243,0;6.1396,19.1437,0;7.3678,19.8511,0;9.8241,17.0167,0;8.5959,17.7243,0;8.5958,19.1438,0;9.8241,19.8514,0;12.2803,17.0168,0;11.0523,17.7243,0;11.0522,19.1439,0;12.2803,19.8512,0;14.7373,17.0167,0;13.5089,17.7242,0;13.509,19.1437,0;14.7374,19.851,0;17.194,17.0168,0;15.9656,17.7242,0;15.9655,19.1438,0;17.1941,19.8514,0;19.6506,17.0168,0;18.4224,17.7244,0;18.4224,19.144,0;19.6507,19.8513,0;-.9722,16.3857,-.5702;6.1904,16.538,-.4223;13.4085,16.493,-.461;2.4732,14.2143,-.3141;9.8929,14.1948,-.3298;17.1859,14.2143,-.3119;.1486,9.9109,-.1069;7.2658,9.8848,-.1106;14.5449,9.9627,-.0991;3.7315,7.7631,-.1099;10.9493,7.8109,-.1028;18.3061,7.6178,-.1313;-1.3458,3.275,-.1445;6.0631,3.3181,-.1381;13.4781,3.4392,-.1202;2.3296,1.2634,-.1274;9.7538,1.2701,-.1264;17.0941,1.2035,-.1363;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList>
        <property dictRef="siesta:ntm" title="Mesh">
          <array dataType="xsd:integer" size="3" units="cmlUnits:countable">192 192 180</array>
        </property>
        <property dictRef="siesta:g2max" title="Requested Cut-Off">
          <scalar dataType="fpx:real" units="siestaUnits:Ry">2.000000000000e2</scalar>
        </property>
        <property dictRef="siesta:g2mesh" title="Actual Cut-Off">
          <scalar dataType="fpx:real" units="siestaUnits:Ry">2.084138792891e2</scalar>
        </property>
      </propertyList>
      <propertyList title="Energy Decomposition">
        <property dictRef="siesta:Eions">
          <scalar dataType="fpx:real" units="siestaUnits:eV">70880.123670</scalar>
        </property>
        <property dictRef="siesta:Ena">
          <scalar dataType="fpx:real" units="siestaUnits:eV">20930.028460</scalar>
        </property>
        <property dictRef="siesta:Ekin">
          <scalar dataType="fpx:real" units="siestaUnits:eV">23002.252711</scalar>
        </property>
        <property dictRef="siesta:Enl">
          <scalar dataType="fpx:real" units="siestaUnits:eV">1314.292130</scalar>
        </property>
        <property dictRef="siesta:DEna">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-0.000227   </scalar>
        </property>
        <property dictRef="siesta:DUscf">
          <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000          </scalar>
        </property>
        <property dictRef="siesta:DUext">
          <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
        </property>
        <property dictRef="siesta:Exc">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-10686.705130</scalar>
        </property>
        <property dictRef="siesta:Ecorrec">
          <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
        </property>
        <property dictRef="siesta:Emad">
          <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
        </property>
        <property dictRef="siesta:Emeta">
          <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
        </property>
        <property dictRef="siesta:Emm">
          <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
        </property>
        <property dictRef="siesta:Ekinion">
          <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
        </property>
        <property dictRef="siesta:EharrsK">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35477.101618</scalar>
        </property>
        <property dictRef="siesta:EtotK">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36320.255726</scalar>
        </property>
        <property dictRef="siesta:FreeEK">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36320.255726</scalar>
        </property>
      </propertyList>
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35477.1016176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36320.2557260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0773918</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35991.8311354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35332.1337026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2538634</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35649.6321215</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35476.6326360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9926043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35476.5608939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35432.0220374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8119252</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35449.0958890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35396.7507859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5065945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35444.4323082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35390.5136243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4421284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35438.2487178</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35390.7846877</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.3591572</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.5228989</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35386.9841459</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.3034604</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.3435243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35396.8456592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.3621094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.0512001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35397.0734838</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.2898095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.2811818</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35404.8416921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.3746855</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.3300158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35411.4617350</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4222130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.0701941</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35416.5697502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4420595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.1012189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35421.0506496</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4734086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9706973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35424.4691168</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4861372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9653866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35426.2929486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5045173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9391095</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35427.5628883</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4954290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9357242</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35429.4706229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4976791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9383802</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35431.9724161</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4963219</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9341649</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.7283093</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4944669</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9310911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.8783751</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4918732</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9261807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.6918964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4904948</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9239613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.1253713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4875070</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9233066</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.1374168</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4856381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9228385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.2388939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4849721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9223856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.2146766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4842343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9218796</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.0905704</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4834641</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9228391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.9965197</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4829472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9222388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.9498716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4827997</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9221978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.7297725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4823575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9222266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.6062718</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4817217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9223230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.4719882</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4820398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9223103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.3832205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4819705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9221617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.2263827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4819232</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9224262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.2151979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4819272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9222808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.1477610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4820830</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9222763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.0793440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4821318</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9223373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.0454942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4821567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9222923</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35434.0150522</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4823802</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9221963</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9843565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4824819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9222302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9861736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4825433</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9224241</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9848989</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4826061</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9223056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9848970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4826545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9223235</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.9874695</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4826785</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.863873</scalar>
        </property>
        <property dictRef="siesta:E_KS_egg">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35433.863873</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.466007089708e-1 -1.047415278729e0 -6.268828160462e-1 -1.210002855345e0 9.112402210179e-1 -1.061695931396e0 1.061686492085e1 -2.387221585870e1 4.499565627538e0 9.823827567442e0 -2.952626628607e0 2.053940758836e0 5.177728326484e0 -1.588153387960e1 3.129111391378e0 -1.749397842411e1 -5.616379241696e0 3.535306701949e0 -6.267862247976e0 5.904335523318e0 1.831920314187e0 9.192038227636e-1 9.742910077943e0 8.634220699395e-1 5.299212433546e-1 -8.076464576499e-1 1.311010256599e-1 1.151491625063e1 -4.585407880845e0 1.605406008640e0 6.578672376281e0 2.354202006629e0 -1.472076846922e-2 -1.635481549729e1 6.636708481287e-3 3.172303675835e0 6.617246792384e-2 -7.813395892479e-1 -3.086498584803e-1 -8.583917803210e-1 1.871646262859e-1 -1.228460162603e0 6.651689416655e0 -2.089273745530e1 4.254668533024e0 9.449019429575e0 -2.536878543175e0 2.229003666793e0 4.191302607075e0 -1.628880309007e1 3.027069068466e0 -1.548666529504e1 
-3.951307156897e0 2.909129076617e0 -6.418961408153e0 4.707476651806e0 1.405633872257e0 4.134650624241e-1 9.838936150325e0 8.285034416839e-1 7.472538926963e-1 -7.326876056423e-1 -1.438160762193e-2 1.228245173272e1 -5.045060809033e0 1.951710487804e0 6.315918805629e0 3.410479942136e0 5.200944363030e-1 -1.183120591700e1 -3.127243333498e0 2.321476914397e0 1.487712645694e-1 -1.304097387670e0 -7.556785580184e-1 -8.914050843603e-2 -7.379751715220e-3 -7.717384193590e-1 1.469086912127e0 -1.474714069359e1 2.829003117336e0 8.404141380612e0 -2.820772989536e0 1.790834715280e0 7.511500043567e0 -1.930381632500e1 3.993726271858e0 -1.827327820768e1 -1.850669178315e0 3.643743318353e0 -6.602512737973e0 5.854962465461e0 1.680155753949e0 1.283692958352e-1 8.838627091072e0 8.196658479752e-1 3.363281736060e-1 -9.212150003617e-1 4.534799136488e-2 1.341423193156e1 -4.723012313733e0 2.215753853304e0 6.997334180064e0 2.138465791458e0 -2.698622984119e-1 -2.072763836579e1 1.582030100587e0 3.565828822793e0 6.145747619949e0 
4.354256834702e0 4.838337367937e-1 3.044449536520e-1 6.554633674371e0 4.193961483284e-1 3.881912195924e-1 -6.671465739624e-1 5.685282893271e-2 4.167882668735e-1 -2.794050930670e-1 -3.964878122605e-1 -3.336872329074e-1 2.012071326143e-1 8.101500646418e-2 1.874767487433e-1 1.441326641849e-1 1.240113119744e-1 -7.104707545740e-1 -5.871880983285e-1 -3.096977555984e-2 -1.076576158714e1 -5.621951701098e0 1.429299067706e0 -9.603317282763e0 8.261827397786e0 1.656012292725e0 -3.937087813455e-1 -4.791486706957e-1 -2.004303188490e-1 -1.319851193843e0 -1.256466486680e1 1.576122000739e0 1.188531554539e1 -6.176507947121e0 1.974473130894e0 7.158190040827e0 5.043774092600e0 7.424784526036e-1 -9.241711463825e-2 7.570111401819e0 5.379663488997e-1 8.034199152078e-1 -6.827006582628e-1 3.550983641537e-2 -1.440816828822e-1 -1.804703648207e-1 -3.615905608315e-1 -1.468170678723e-1 -2.265202891586e-2 -9.218660742660e-3 3.858068313144e-1 3.245077402587e-1 1.455380491784e-1 -9.358698590199e-1 -5.736490487262e-1 -2.134533382263e-1 
-1.149189866421e1 -8.293166771371e0 1.908181564936e0 -9.726472943994e0 7.063808008610e0 1.537073538337e0 -1.076315710698e0 -1.827843923588e-1 -1.512508757172e-1 1.818337334818e0 -1.194776252373e1 1.357993308175e0 9.189102042414e0 -5.260207797413e0 1.002774987408e0 9.254840308678e0 5.658552875850e0 1.220988341791e0 -2.527271653459e-1 9.927342744647e0 1.038486578223e0 6.196202383813e-1 -1.432224809164e-1 6.741357138575e-2 5.286726234431e-2 1.785863661993e-1 -5.932585747931e-2 -4.341715424509e-1 -2.758143555587e-1 4.585069545067e-3 6.864292596678e-1 3.481686447459e-1 -4.985283147151e-2 -4.225330049600e-2 -1.215668416271e0 -1.144322605562e0 -1.754230113122e1 -4.321164814720e0 3.834975467211e0 -9.501536679358e0 8.826576874596e0 2.056543874790e0 -1.430110849578e0 2.182013887440e-1 -7.665448113534e-1 5.748146550621e0 -1.683223016841e1 3.740640431662e0 1.185908298249e1 -3.556550413025e0 2.467879742473e0 -2.196916674691e0 -1.267189980115e1 1.707257712682e0 -8.464274102732e0 -3.534411542778e0 1.122121432925e0 
-8.999142876831e0 4.727502014779e0 8.615635756110e-1 -2.658477499402e0 1.126381208789e1 1.560496230283e0 -6.560811494722e0 3.714546220621e0 5.474457225059e-1 9.796172799754e0 -7.509869391006e0 2.364280298228e0 1.177855405489e1 9.204054940751e0 2.516231402511e0 9.353873438622e-1 -1.777170462719e-1 -1.045173271151e0 7.313589860692e0 4.572445813958e0 1.029932827245e0 -3.581898048512e-1 1.176989671024e1 1.370493480519e0 2.351090330474e-1 8.849754317257e-2 -1.659998800154e-1 -1.119057683598e0 5.153030695672e-1 -3.026310961539e-1 1.520666673170e0 -1.314937797276e1 1.915484424402e0 -9.130825491160e0 -5.152288020962e0 1.897629579889e0 -1.114933227453e1 8.053707787799e0 1.999861692375e0 1.915571847090e0 1.143872382328e1 1.328628769347e0 -9.827811640366e0 5.973649088838e0 1.712735962383e0 7.593946364548e0 -2.688110784985e0 6.379697405500e-1 8.768608046723e0 5.366318823103e0 8.591266616083e-1 7.311973644996e-1 1.612896507020e-1 -1.799764379094e-1 6.363758143355e0 3.657034603360e0 4.127353947704e-1 1.741865870540e0 
1.251211783656e1 1.670522062632e0 1.316513574692e-1 2.646469017040e-1 -3.031510565235e-1 -1.114761685312e0 1.134735236527e-1 -7.459988743494e-1 1.973114092514e0 -1.237634667135e1 1.636325659729e0 -8.618331562122e0 -9.521811699560e0 2.058641226954e0 -1.452715672521e1 1.171497681932e1 3.119699332442e0 3.835319710365e0 1.260768174171e1 1.917276662817e0 -8.292590074390e0 8.335429098171e0 2.538112928407e0 5.920329183989e0 -3.272185434727e0 5.297898105192e-1 8.562941434948e0 4.616307955468e0 6.964164060558e-1 3.623837453294e-1 -3.407646785624e-1 -3.930562872288e-1 6.729211422930e0 3.890317832122e0 8.178235704447e-1 4.232517724275e-1 9.051795237509e0 8.648016019075e-1 2.949301976559e-1 -1.795535448469e-3 -4.906657396668e-3 -5.016626053146e-1 3.067206961210e-1 -1.076765149095e-1 3.041576359918e-1 2.603709533622e-1 -3.886213575536e-1 -3.201712782963e-1 9.280648653044e-1 -6.988843228838e-2 -2.058408227481e0 -8.516519954649e0 3.840955492365e0 2.992863619442e0 -5.317782068551e0 4.614478877862e0 -5.369116258754e-1 
-9.902989895067e0 3.203559766425e0 -8.628728131858e0 -5.290861230703e0 3.505315089979e0 -6.693579394143e0 3.352360293217e0 2.615928229263e0 -3.038054608157e-1 1.089111928741e1 4.609285587141e0 2.791912550752e-1 -4.095103297835e-1 -3.295691158035e-1 9.455528304658e0 -6.149725790404e0 3.876860411258e0 9.654247874848e0 4.887894447469e0 4.558008197036e0 -5.271225354895e0 -4.087773186021e0 1.938487088654e0 -5.550200030125e-1 2.343735028689e-1 -1.483148402265e-1 7.280974519125e-2 9.001718334804e-1 9.296639799011e-2 -2.681830555658e-2 -7.139053047537e0 1.474440615863e0 6.273156555525e0 -6.142820562595e0 3.688100281962e0 -1.152964008396e0 -1.043778313677e1 3.755822065822e0 -8.053029278670e0 -4.690145385431e0 2.836421318545e0 -8.653806673760e0 4.204351214472e0 3.577460834772e0 -1.086291686832e0 1.030853170970e1 4.270217679188e0 8.396526726140e-1 -4.781953023804e-1 -5.641644712194e-1 8.968382974083e0 -6.402739435396e0 4.295956069888e0 8.273309374492e0 5.209599096044e0 4.510092081510e0 -5.248615417391e0 
-6.066788163336e0 3.631453312468e0 -1.079350176147e0 2.850321626146e-1 -7.463230025672e-1 -2.896703051593e-1 9.544682845587e-1 4.450003906686e-2 2.198646725229e-1 -7.562483540544e0 1.971761404609e0 5.198150790762e0 -3.135684719353e0 1.759064281238e0 9.252490637186e-2 -9.510472029865e0 3.627170221330e0 -7.849471200362e0 -5.704847573543e0 3.558119290386e0 -9.300053862390e0 4.815185177446e0 4.346999969220e0 2.104303333977e-1 1.123639245075e1 4.211179808854e0 3.230083852818e-1 -5.396383636849e-1 -5.662857373164e-1 8.828571775505e0 -5.477105886561e0 3.780423045895e0 1.010997283407e1 4.902714662902e0 4.454414277324e0 -3.958264472304e0 -2.040616911741e0 1.344884442420e0 6.524403004298e0 6.099344291808e0 7.863219770406e0 -3.424329443637e0 8.598708299300e0 5.958806566242e0 -4.710599738771e-3 2.096470353507e-1 -4.476171943879e-1 2.356399387072e-1 3.254202020921e-1 2.061598688143e-2 -4.777814419699e-1 3.373592003142e-1 -1.074913179399e0 1.803822213912e0 8.345533479031e-1 -1.734271084890e0 -5.963502903559e-1 
-4.102246170982e-1 -3.891085918002e-2 -7.106046394486e-1 -6.644580727948e-1 -5.676698100358e-1 -1.055427788525e1 2.587777319327e0 5.573035684378e0 -1.810416611984e-1 6.018990286789e-1 -4.947620389932e-1 2.669938382893e-1 2.667625920081e-1 -1.101478041063e-1 -4.813108746859e-2 -1.277093675945e-1 -1.595497674451e-2 1.060546781188e1 1.829723462002e0 6.266349930946e0 -2.150416708475e0 1.287804846899e1 8.678233066491e0 2.838271516088e-1 1.346448475204e0 -1.855116657104e0 2.639382582458e-2 -1.774956578291e-1 -5.172445411088e-2 1.237650602688e-1 1.478361437607e-1 -9.020542780168e-1 7.590536734823e-1 1.171124738987e0 -1.363929639437e0 -2.802010452533e-1 -1.047063207884e-1 -1.720060215698e-1 -9.124599481600e-1 -5.601036691782e-1 -4.068208087078e-1 -9.887916012914e0 2.337315311423e0 6.409358599234e0 -1.104299384633e0 1.281844819949e0 -1.398704489893e0 5.863002023314e-1 -1.198535829648e-2 -9.349004931015e-2 -2.615222529091e-2 -6.170843430618e-2 -1.395665466359e-1 9.540520612875e0 3.171587998952e0 5.078818271401e0 
3.609811430663e0 1.028928377594e1 7.205827993444e0 -4.915817512580e-1 1.217006053720e0 -1.423410161570e0 3.145643103679e-1 -3.623689265211e-1 -3.016536247242e-2 -2.770129441928e-1 1.362893025641e-1 -1.004378011156e0 1.757568547202e-1 2.556176275601e-1 -3.059295881165e-1 -4.095464076275e-1 1.026397192860e-1 -1.204167865059e-1 -1.219058405969e0 -4.165652352329e-1 -1.101306789791e0 -6.125724895391e0 3.044402432308e0 2.597358613646e0 5.872624158365e-1 -1.224461880388e-1 3.744026811254e-1 5.327548131500e-1 5.203847717026e-1 7.066907423268e-2 -3.757433395445e-1 -1.077627942404e-1 -1.710021387684e-1 2.847255901246e0 -1.584891249846e0 -2.453212605906e1 8.129915966745e-1 -1.507437469895e0 -2.489881338627e1 -1.942790094927e0 2.479654917809e-2 -2.410694967166e1 -1.883704338747e0 1.330317376545e0 -1.981432595544e1 9.464534692681e-1 1.117782818490e0 -2.026976525343e1 -1.253193270904e0 -1.468647100029e-1 -2.013390046804e1 -1.794564634403e0 -2.431729276255e-1 -8.669586150778e0 1.702061984942e0 -1.810889421651e0 
-8.258612932205e0 4.469885625355e0 -2.686079000307e0 -8.808363890730e0 -1.065919034759e0 3.064919675388e0 -7.854613498626e0 2.339077484818e0 2.279887149733e0 -7.692671892128e0 1.673812910386e0 3.950508740609e0 -1.213912937955e1 2.103624723030e0 7.319514317379e0 -1.191070333149e1 1.412858881952e0 4.769104512113e0 -1.121254937651e1 2.181187781000e0 1.749794177838e-1 -9.250002840933e0 2.986988773820e0 6.391445504339e0 -1.000417000788e1 3.438064372949e-1 5.579045509260e0 -9.728148383850e0 -1.977157572620e-1 7.017989629190e0 -1.129850534719e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.932759521021e-2 -1.130775695280e-1 3.343657987266e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.489881338627e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.902784096569e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.489881338627e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015070003346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661510747421e-1 5.255670627411e-1 4.369158295968e-1 8.234234184622e-1 4.087752110913e-1 5.088472363447e-1 1.890073602474e-1 4.709275375189e-1 4.936221531095e-2 4.208739010447e-2 1.925674538421e-3 4.586597726385e-2 4.621401538431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022604593669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612072000808e-1 5.236946786784e-1 4.111438994351e-1 8.379056764754e-1 4.382473128241e-1 4.561377442086e-1 1.916805852139e-1 5.138326919004e-1 4.935543038638e-2 4.610855825267e-2 1.682573372718e-3 3.802905183752e-2 5.357919100276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.281015587976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809264811475e-1 5.058687458724e-1 4.400303162470e-1 7.438905873117e-1 3.986067248710e-1 4.955284078545e-1 3.303794838002e-1 5.407086924949e-1 7.036922129918e-2 1.036170667174e-1 9.064476301341e-3 5.071391840621e-2 1.113114656521e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.124482784827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866182229878e-1 5.547472969005e-1 4.285821837324e-1 8.036960077508e-1 3.265184168296e-1 5.280079454941e-1 2.475032147275e-1 4.340703736230e-1 1.007810799964e-1 5.282321109411e-2 1.586525042625e-2 5.993683765763e-2 8.533274360694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.212853644630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704952862829e-1 5.169271315320e-1 3.903305738240e-1 7.869066482471e-1 3.939446448133e-1 5.066475158431e-1 3.107070934829e-1 5.106368402523e-1 6.632073181208e-2 8.101409736044e-2 1.093293456354e-2 5.214447298014e-2 1.158456736366e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.240484306012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722705198553e-1 5.139663409495e-1 3.961125403652e-1 7.991116464964e-1 3.806997795170e-1 5.293246050313e-1 3.314453275255e-1 4.946094799041e-1 9.726577295131e-2 6.129294252689e-2 1.034943130749e-2 7.596038146018e-2 7.807553812215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.140942325501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815940762921e-1 5.513841317313e-1 3.597697013258e-1 7.938154752514e-1 3.931858337687e-1 4.556213579024e-1 2.590435241308e-1 5.366903479740e-1 1.027096239698e-1 5.164653572320e-2 1.492988347046e-2 6.662094910490e-2 7.393088485632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075154325237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636117281577e-1 5.302156149195e-1 3.561755297376e-1 8.175596805066e-1 4.316449814820e-1 5.470828753978e-1 2.164274925505e-1 4.634044155851e-1 5.176151237556e-2 5.339189575404e-2 7.880742310774e-3 4.053045061545e-2 9.546740584389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031637515981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851647321153e-1 5.128686391328e-1 4.465176862554e-1 8.118772065618e-1 4.505031711020e-1 5.015138132919e-1 1.652714728345e-1 4.868099620398e-1 4.614337934649e-2 3.669796232483e-2 2.206135453576e-3 4.081100324430e-2 4.525235227854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112778071096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733359702442e-1 5.316745067759e-1 4.246256408443e-1 8.106960596758e-1 3.490870539804e-1 5.013852632344e-1 2.371018890737e-1 4.967789615332e-1 9.423690712851e-2 4.828698842960e-2 1.228132919770e-2 5.477846251381e-2 7.850903846416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063284629752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730283829467e-1 5.514912382300e-1 4.197874270454e-1 8.096981975521e-1 3.627452374079e-1 4.898999543299e-1 2.066589934167e-1 4.978472595057e-1 8.034672667964e-2 4.685521268178e-2 9.260327593555e-3 5.834505354756e-2 5.732061881528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.229005397286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780855920779e-1 5.162779964341e-1 4.250153543801e-1 7.846277289310e-1 3.705531736834e-1 5.424112803379e-1 3.025894285176e-1 4.734138919266e-1 1.130503814301e-1 6.043162476473e-2 1.123832011593e-2 7.504020003667e-2 7.627042465041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016968794322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701309196735e-1 5.219424323259e-1 4.383111687415e-1 8.137483551477e-1 4.189383375802e-1 5.071381149107e-1 1.829025661764e-1 4.808698321618e-1 4.863632846088e-2 4.031588231840e-2 1.852992321868e-3 4.579956867199e-2 4.638229583105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023634181404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629136413756e-1 5.229455375462e-1 4.111221092840e-1 8.335464304917e-1 4.390683759824e-1 4.622756135998e-1 1.895385053172e-1 5.136775115667e-1 4.897072026628e-2 4.751022649343e-2 1.592205903185e-3 3.740080419780e-2 5.307249937987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.265191530891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753124589765e-1 5.082944571001e-1 4.242157869672e-1 7.657590610843e-1 3.944782778205e-1 4.997107468771e-1 3.293954737119e-1 5.343800849382e-1 7.012046502796e-2 9.589768937854e-2 9.553324008053e-3 5.048884029628e-2 1.075848647043e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.140782218940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859613822698e-1 5.497301353266e-1 4.245898202265e-1 7.932984363535e-1 3.344645482526e-1 5.291494828797e-1 2.544400829768e-1 4.467857140809e-1 1.059205798636e-1 5.434748491534e-2 1.591326836396e-2 6.264470418454e-2 8.353657924596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.218807048817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732125878626e-1 5.152602476870e-1 3.899479303481e-1 7.826055839416e-1 4.020213507838e-1 5.087408654566e-1 3.048740473680e-1 5.174607421529e-1 6.643264166759e-2 8.114608823568e-2 1.102885803628e-2 5.150222930111e-2 1.145738759759e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.213009847723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710987155359e-1 5.161758522078e-1 4.066256820318e-1 8.079282063621e-1 3.683027151465e-1 5.263791466880e-1 3.091090151408e-1 4.901601446701e-1 1.013293420197e-1 5.717285248649e-2 1.114588912475e-2 6.953983038037e-2 7.804245592875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126766957008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831393014362e-1 5.547890241164e-1 3.761606976744e-1 7.922094307161e-1 3.856656240264e-1 4.648386934121e-1 2.418353047102e-1 5.261107963068e-1 1.030105663378e-1 5.118375510981e-2 1.504568434967e-2 6.317772665141e-2 6.960035216095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079156751003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667627381874e-1 5.317131860530e-1 3.589502501256e-1 8.058095355309e-1 4.357134315610e-1 5.482650032120e-1 2.145772825709e-1 4.656971842760e-1 5.111428407110e-2 5.399252534585e-2 8.290212115403e-3 4.098693384389e-2 9.728418410989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030166753948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834208987804e-1 5.156570302780e-1 4.454377103322e-1 8.072527911053e-1 4.468744734024e-1 5.045412659619e-1 1.657033667978e-1 4.883762530578e-1 4.696951818404e-2 3.730849967282e-2 2.177369117957e-3 4.113562051584e-2 4.531195674163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.136258218741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747894836777e-1 5.305860533066e-1 4.193073206191e-1 8.035556234790e-1 3.572801543959e-1 5.038044449051e-1 2.501796611425e-1 4.912224146120e-1 1.030018301249e-1 4.935395436696e-2 1.314016128302e-2 5.817126798264e-2 8.186584884510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085585507736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802438193821e-1 5.497922966123e-1 4.151985385281e-1 8.041337517804e-1 3.656764621930e-1 4.864421832779e-1 2.096233147710e-1 5.135368258232e-1 8.712655807222e-2 4.603707764741e-2 1.126173828303e-2 5.787891738305e-2 5.863402398197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.182294400002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835535486094e-1 5.307437067310e-1 4.126187897430e-1 7.912457517683e-1 3.633880535984e-1 5.119310371318e-1 2.768624332587e-1 4.885737997542e-1 1.110039749475e-1 5.296002456142e-2 1.341462345211e-2 6.867372090395e-2 7.732493554173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017652669842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669721770344e-1 5.218429335802e-1 4.367685387345e-1 8.230668532198e-1 4.167258432256e-1 5.076162528223e-1 1.876270098678e-1 4.726229696108e-1 4.990828813338e-2 3.990855606080e-2 1.812131922970e-3 4.586751660426e-2 4.691359902555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027069549389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697523103160e-1 5.198545470471e-1 4.203525100386e-1 8.291609777527e-1 4.374977984330e-1 4.725663069515e-1 1.847346526487e-1 5.087776023711e-1 4.704989996853e-2 4.624873622210e-2 1.726821868828e-3 3.744974394812e-2 5.189764182291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.208319545344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688753969572e-1 5.165952429354e-1 3.851663466467e-1 7.978576441438e-1 4.057802562859e-1 5.116659498512e-1 2.989800011014e-1 5.178122213115e-1 6.410508633746e-2 7.851652620065e-2 1.100941349697e-2 4.629973633955e-2 1.056557237359e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.149291917233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837275194132e-1 5.463229262500e-1 4.162184083134e-1 7.846027486471e-1 3.446818227039e-1 5.075191453580e-1 2.581488899469e-1 4.925437471630e-1 1.101783791832e-1 5.429117385969e-2 1.473606915767e-2 6.475162699377e-2 7.156946024320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.252007383902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738253998141e-1 5.097665535609e-1 4.107320940100e-1 7.698747174250e-1 3.986468281091e-1 5.023623517056e-1 3.233012253072e-1 5.326651085028e-1 6.966596582604e-2 9.096728254389e-2 9.693727648170e-3 5.165043847090e-2 1.088556909780e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.232011564302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694758708480e-1 5.139938097194e-1 4.081115137909e-1 7.908370345484e-1 3.744309847595e-1 5.362978299811e-1 3.262765218465e-1 4.836737888142e-1 1.056569271819e-1 6.051711485970e-2 9.985142510296e-3 7.537586345669e-2 7.737916198548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107776352051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805369259786e-1 5.561827964978e-1 3.671156065119e-1 7.960305578687e-1 3.922103672485e-1 4.511823046397e-1 2.391518002604e-1 5.254132087985e-1 1.099644656371e-1 4.933632925239e-2 1.469353196357e-2 6.271227559895e-2 6.324618179513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059552812295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642784290796e-1 5.333651645586e-1 3.705801346392e-1 8.052403862896e-1 4.386116339814e-1 5.459069525643e-1 2.013588695095e-1 4.672066794008e-1 4.944589134646e-2 5.271312944603e-2 6.878043132584e-3 3.978973039607e-2 8.417776795120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031632589649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857556187018e-1 5.156315991574e-1 4.477990733295e-1 8.092969478102e-1 4.465398265716e-1 5.054855955235e-1 1.631861040809e-1 4.862705241824e-1 4.658229509272e-2 3.671099229616e-2 2.348527633789e-3 4.047985988137e-2 4.554562538766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126654490959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757996588411e-1 5.315799338231e-1 4.245289845689e-1 8.027953674445e-1 3.504233119727e-1 5.078892736839e-1 2.450297420208e-1 4.810651526959e-1 9.890423986052e-2 5.071183214394e-2 1.340457520851e-2 5.661707159967e-2 8.790534709545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060376566233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705753302982e-1 5.499568082009e-1 4.166637420665e-1 8.203386472870e-1 3.673672959821e-1 4.868631269715e-1 2.077128458086e-1 4.893909947838e-1 8.133083050767e-2 4.492493184797e-2 9.396125249334e-3 5.718860871325e-2 5.866727851655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.257143035821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803856649855e-1 5.112071469605e-1 4.322542839640e-1 7.717935987732e-1 3.872620107853e-1 5.462892428193e-1 3.109652894917e-1 4.744724375651e-1 1.153099744168e-1 6.368680867173e-2 1.002828201795e-2 8.019966175926e-2 7.328863361037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050614330355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723493301508e-1 5.346912514390e-1 4.189818961956e-1 7.995866622401e-1 3.968147999294e-1 4.734062856836e-1 1.895792554130e-1 5.387103906055e-1 7.373723327984e-2 4.018725755764e-2 7.215585527392e-3 4.786629140504e-2 5.748809092784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047792684964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795891235094e-1 5.333193879087e-1 3.864915309549e-1 7.904211749221e-1 4.572363853924e-1 5.394978349394e-1 1.780499162359e-1 4.679669813524e-1 4.792280256309e-2 4.861739466123e-2 6.433784654907e-3 3.833909307326e-2 7.390727479671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034265334051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873627550450e-1 5.167996056225e-1 4.582670124090e-1 8.125026986026e-1 4.467149100744e-1 4.961692300839e-1 1.601506330697e-1 4.856168984954e-1 4.617143014822e-2 3.659707134469e-2 2.025311057854e-3 3.829677011770e-2 4.759100797967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027392888218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844934016226e-1 5.148128942204e-1 4.441388046095e-1 8.121477329016e-1 4.371001931093e-1 4.809380401050e-1 1.689108067137e-1 5.076145965997e-1 4.611852501464e-2 4.141563936078e-2 1.837344848206e-3 3.541586258367e-2 5.244904652908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025190159122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857174684706e-1 5.139989139826e-1 4.560520910266e-1 7.962647963991e-1 4.459081564130e-1 4.891574863146e-1 1.631109692867e-1 5.039146379916e-1 4.514732177680e-2 3.892344394066e-2 1.936421104201e-3 3.576291532957e-2 4.929553708572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025370065546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851350737964e-1 5.110046886151e-1 4.485248065339e-1 8.056387386819e-1 4.556369948538e-1 4.968705470335e-1 1.621238690542e-1 4.947239372844e-1 4.779863570338e-2 3.522835155431e-2 1.823167226501e-3 3.515049374957e-2 4.571076145864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029668523832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866449667313e-1 5.160443346472e-1 4.496695102049e-1 7.980857959450e-1 4.510423858469e-1 5.013652610599e-1 1.601705436480e-1 4.944709417374e-1 4.773700599885e-2 3.708973415352e-2 1.988870485296e-3 3.866119532039e-2 4.669797805371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.129365406820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723592708340e-1 5.280123632011e-1 4.151712940863e-1 7.965149962558e-1 3.810340442309e-1 4.930101699767e-1 2.392811742633e-1 5.062340699844e-1 1.057392734444e-1 4.759605126684e-2 1.165780864129e-2 5.587206757854e-2 7.688282305652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.101008155622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773347261819e-1 5.364565900788e-1 3.809763205296e-1 8.000890853059e-1 4.037855160680e-1 4.630782320936e-1 2.186790805819e-1 5.352466689039e-1 1.131223034253e-1 4.400815131806e-2 1.241742169484e-2 5.409285784058e-2 6.172120160014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035388655813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940158321724e-1 5.223440149492e-1 4.422029171495e-1 8.160932882533e-1 4.511880895334e-1 4.657905368386e-1 1.581453348553e-1 5.081915814240e-1 4.871372345397e-2 4.140106498571e-2 2.301095694957e-3 3.708113889483e-2 4.792003760814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.165612996337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800105746915e-1 5.264406192107e-1 3.636590981112e-1 7.773759005114e-1 4.268477159245e-1 5.221112383172e-1 2.531515919215e-1 5.097457682454e-1 6.169850772304e-2 6.811907901473e-2 1.272049019013e-2 4.554651305271e-2 1.181858994230e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.179700359653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746599060201e-1 5.200629796078e-1 4.079716776008e-1 7.963358381710e-1 3.878688795343e-1 5.005658044983e-1 2.692738572886e-1 5.049039636647e-1 1.147000429466e-1 5.042563337928e-2 1.190834031897e-2 6.294675238579e-2 7.807668423654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062780330964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713075511808e-1 5.347398106001e-1 4.121215190526e-1 8.016377429404e-1 3.892672936493e-1 4.736312261036e-1 1.998905337429e-1 5.399046696950e-1 8.213707908129e-2 4.155258902923e-2 8.466069119002e-3 4.929380547944e-2 5.883044129019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055394777875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773404352907e-1 5.361838342678e-1 3.772166148490e-1 7.863595302818e-1 4.563873857085e-1 5.412921813746e-1 1.839173044108e-1 4.706591219754e-1 4.865949469510e-2 5.053936393760e-2 7.443385428545e-3 3.918618797013e-2 8.020993768467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035591275535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848288100297e-1 5.186168162521e-1 4.556919630630e-1 8.133335518941e-1 4.442409966453e-1 4.925474910845e-1 1.600492363670e-1 4.912284437398e-1 4.608526035455e-2 3.742096485776e-2 1.949481088793e-3 4.142394375996e-2 4.817431639851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031424339717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815760771047e-1 5.125567261260e-1 4.447455183306e-1 8.190316102399e-1 4.348340833420e-1 4.861271563275e-1 1.690386275679e-1 5.070309760768e-1 4.639578365302e-2 4.250238379427e-2 1.891910937040e-3 3.537382278794e-2 5.031966342933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025977116463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855760456026e-1 5.136467035605e-1 4.565452609281e-1 7.968765702712e-1 4.453254319740e-1 4.915363647258e-1 1.632483971595e-1 5.023975927796e-1 4.508551609546e-2 3.795864344557e-2 1.934155556980e-3 3.622235162574e-2 4.962408273770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026929384878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852149960189e-1 5.115040597743e-1 4.455061353416e-1 8.064219401712e-1 4.560605746082e-1 4.950651706671e-1 1.641975365881e-1 4.950618954509e-1 4.728997633802e-2 3.635172739434e-2 1.966032669773e-3 3.603322225295e-2 4.625611760215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026895076053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784816716638e-1 5.213108124422e-1 4.424689012671e-1 8.075102738917e-1 4.374651546877e-1 5.002130821808e-1 1.691008989878e-1 4.909268692281e-1 4.907423250819e-2 3.810448614046e-2 1.863214107213e-3 4.249994111670e-2 4.787553783156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.185904456639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749848820977e-1 5.220615914146e-1 3.895730214360e-1 7.983468309629e-1 3.960564778354e-1 4.865966745333e-1 2.810232346917e-1 5.166008204385e-1 1.127864432962e-1 5.197693265755e-2 1.193385146170e-2 6.633844785111e-2 7.762524796268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.123082979749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777450664574e-1 5.381383181216e-1 3.962121217435e-1 7.852632810148e-1 3.876932706752e-1 4.752515325529e-1 2.357546531374e-1 5.323251902449e-1 1.089258254920e-1 4.671217461906e-2 1.312667558766e-2 5.821615281621e-2 6.771871728681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034976748332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936312178634e-1 5.207878532153e-1 4.481245457848e-1 8.162798816848e-1 4.447048645639e-1 4.751196357374e-1 1.603780301097e-1 5.010231751580e-1 4.785239922543e-2 4.038173962814e-2 2.196506803062e-3 3.706228277476e-2 4.743461578346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.132901832795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789842779166e-1 5.323476956189e-1 3.581697220979e-1 7.830589853330e-1 4.241165646660e-1 5.286059218874e-1 2.399439212476e-1 4.909202091992e-1 5.904332440226e-2 6.322242782112e-2 1.260505317932e-2 4.615261045390e-2 1.157311189720e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106697037214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724163690536e-1 5.298533861253e-1 4.157060078721e-1 8.091676074511e-1 3.805348667825e-1 4.889132599861e-1 2.216941798114e-1 5.208759693163e-1 9.190727151293e-2 4.483890089803e-2 1.040455049478e-2 5.234668824414e-2 6.803797966608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098696606874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717982633646e-1 5.335422886482e-1 4.048966994523e-1 7.979305570655e-1 3.784884190527e-1 4.743453342021e-1 2.271818517040e-1 5.369335477306e-1 9.781172765736e-2 4.484916711466e-2 1.058126997842e-2 5.491707375740e-2 6.542040714658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097250805849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738436274534e-1 5.326562960457e-1 3.596363721535e-1 7.923061662066e-1 4.452653708897e-1 5.412033223036e-1 2.146484362827e-1 4.795611554763e-1 5.323710855104e-2 5.771570680340e-2 1.017316173721e-2 4.044578408475e-2 9.655829786118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040047549663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919932905958e-1 5.131970421093e-1 4.579158127962e-1 8.186405967479e-1 4.563154273517e-1 4.801737672523e-1 1.587333821921e-1 4.901699607794e-1 4.550662842784e-2 3.912574060485e-2 1.932384653965e-3 3.944653219608e-2 4.689698395575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033407122037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858438057456e-1 5.112649842256e-1 4.517139242188e-1 8.206851469370e-1 4.326563011430e-1 4.909770626111e-1 1.666241611569e-1 5.005661747045e-1 4.608295938001e-2 4.005422400505e-2 2.051661857899e-3 3.662611308370e-2 4.826060296816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030401151322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836337211781e-1 5.112069673364e-1 4.562252242192e-1 8.129476835601e-1 4.417138446280e-1 4.922230492159e-1 1.658583251176e-1 4.986571436265e-1 4.437145737190e-2 3.717037662395e-2 2.033558850631e-3 3.653857968404e-2 4.782121991016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030378126126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865959058072e-1 5.126136227722e-1 4.429184017910e-1 8.106814939871e-1 4.545807739809e-1 4.947688679323e-1 1.652705696737e-1 4.923487197603e-1 4.614574720002e-2 3.788742158871e-2 2.066069368194e-3 3.822535939909e-2 4.627517286524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022086795463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698644715854e-1 5.255745885670e-1 4.381634508541e-1 8.209469272849e-1 4.223801317525e-1 5.056253912538e-1 1.815628872903e-1 4.718934667900e-1 5.142876377651e-2 3.967646898919e-2 1.682095517426e-3 4.494890818012e-2 4.833924362221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.230320135161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721741837189e-1 5.152447251353e-1 4.018031717721e-1 7.777451154626e-1 3.841494580895e-1 5.302927176666e-1 3.260919328281e-1 4.879974021694e-1 1.074135314405e-1 6.123941986513e-2 1.000826806063e-2 7.640605456691e-2 7.975415438554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.099098252540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779260282426e-1 5.381297956143e-1 3.728444037803e-1 8.065665210159e-1 4.036852633308e-1 4.623465593937e-1 2.215427471860e-1 5.290362817190e-1 1.175281381687e-1 4.311301322377e-2 1.282105839537e-2 5.491389061899e-2 5.864455185003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026590585372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822201014073e-1 5.328067057207e-1 4.179005070819e-1 8.213116208112e-1 4.517094827681e-1 4.394860629159e-1 1.716166870653e-1 5.192887619816e-1 5.167982573537e-2 4.727386640334e-2 2.215872190500e-3 3.892399617196e-2 5.015709511853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.233961486241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780800600882e-1 5.177276202208e-1 3.903621301854e-1 7.787123941343e-1 3.877764460872e-1 5.092093773251e-1 3.166730961365e-1 5.253049264281e-1 7.152789411436e-2 8.594231948289e-2 1.140744040863e-2 5.003216884833e-2 1.112056127811e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.110907584028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732431034083e-1 5.356364619191e-1 4.239557733572e-1 7.904785030215e-1 3.539410357771e-1 5.178948717690e-1 2.405275209943e-1 4.811064502313e-1 9.334001347510e-2 4.999195260655e-2 1.261961598313e-2 5.587658609282e-2 8.229569539290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.140907721378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729653561606e-1 5.271229432408e-1 3.625613100957e-1 7.985470111607e-1 4.073078854307e-1 5.282379273005e-1 2.584260145890e-1 4.890098886537e-1 6.038363493914e-2 6.606003313681e-2 1.153491981359e-2 4.444287555954e-2 1.143079212977e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088934644237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812858847017e-1 5.375593267258e-1 4.332015111040e-1 7.950771072063e-1 3.751810953103e-1 4.965400663375e-1 2.040766259942e-1 5.093792960378e-1 8.299336052060e-2 4.735302573859e-2 1.017437758184e-2 5.234081313520e-2 6.377215384339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083875433473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786318811082e-1 5.349390713771e-1 4.222815012858e-1 8.054860370703e-1 3.821101240283e-1 4.873760115968e-1 2.033517341169e-1 5.194899490361e-1 8.338714871166e-2 4.274492413779e-2 9.839266148179e-3 5.030497216919e-2 6.393281268710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.121043034871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727804140502e-1 5.312148734097e-1 3.538587426178e-1 7.986912446481e-1 4.123745990007e-1 5.289052789535e-1 2.460731028444e-1 4.860015540797e-1 5.861660601419e-2 6.377202278986e-2 1.145451320102e-2 4.531063993210e-2 1.119894433295e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.118741926037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811520071148e-1 5.602233492020e-1 4.153978540616e-1 7.943167900051e-1 3.595878771932e-1 4.897405553018e-1 2.309623514475e-1 4.930971522364e-1 9.968911425827e-2 4.947986835579e-2 1.445882611986e-2 6.387498952486e-2 6.676119121541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.219753566802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876376411816e-1 5.323249737938e-1 3.741898989224e-1 7.846713131176e-1 3.952362696599e-1 4.881217130722e-1 3.003353161923e-1 5.165175344990e-1 1.126546928573e-1 5.767821939824e-2 1.384715320484e-2 7.705422492401e-2 7.948461597870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.211403335444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704028088474e-1 5.176223083144e-1 3.839815311413e-1 8.011257873450e-1 3.955416992472e-1 4.916970416449e-1 3.067858180425e-1 5.282468604623e-1 1.029653212208e-1 5.398843860258e-2 1.084520976414e-2 7.259013555682e-2 7.561037525476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031876250647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771742194859e-1 5.260331035913e-1 4.420690972369e-1 8.245260439340e-1 4.314303891747e-1 4.805137185868e-1 1.768303301923e-1 4.855080729729e-1 4.766815090049e-2 4.364502157634e-2 1.863024060790e-3 4.377025494861e-2 5.084482398653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.162207815503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886367403122e-1 5.554268665067e-1 4.011050216147e-1 7.830743534224e-1 3.747522482423e-1 4.811636098821e-1 2.502037104180e-1 5.031434859503e-1 1.148330559255e-1 5.197606967282e-2 1.669861884554e-2 6.831954931523e-2 7.287448539546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.135554870145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691413062944e-1 5.222111203042e-1 3.609627994382e-1 8.117023641420e-1 4.255251234514e-1 5.332474629223e-1 2.416692691422e-1 4.821624331430e-1 5.556443454762e-2 6.255505435132e-2 1.048653651046e-2 4.207960889878e-2 1.182473569988e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031668245946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839995331028e-1 5.106037548122e-1 4.546751178592e-1 8.127639921508e-1 4.329004828976e-1 4.919848748163e-1 1.671795719508e-1 5.035153966514e-1 4.573082729129e-2 4.218542388113e-2 2.085606203735e-3 3.642532847307e-2 4.761833585599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030831182148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800813845190e-1 5.184897929004e-1 4.417491998492e-1 8.139203175526e-1 4.416840944668e-1 4.978306459115e-1 1.671347307701e-1 4.929129909051e-1 4.814521747908e-2 3.756473662445e-2 1.821926641614e-3 4.155903897913e-2 4.793710554901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.164692728111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701768074758e-1 5.202434647759e-1 3.699341012547e-1 7.944463452585e-1 4.135598096237e-1 5.247622368305e-1 2.657413746761e-1 4.954575717494e-1 6.060062889873e-2 7.029314400737e-2 1.096404286649e-2 4.420683172196e-2 1.243063689721e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.212323712951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920956162848e-1 5.398079244407e-1 4.009846751045e-1 7.665266289437e-1 3.830837934076e-1 5.042722446899e-1 2.753399062006e-1 5.102347204554e-1 1.165368319326e-1 5.662686596107e-2 1.569464888045e-2 7.409070051157e-2 7.702915613813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.177665429953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736530034220e-1 5.202561014944e-1 3.943403950078e-1 7.998216887927e-1 3.989834287506e-1 4.785556542145e-1 2.720156756598e-1 5.215179604039e-1 1.171290146762e-1 4.826164112472e-2 1.168968517509e-2 6.604581055084e-2 7.539537068037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.123366766941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781985794140e-1 5.293797371912e-1 3.584083596426e-1 7.915553695284e-1 4.327687839576e-1 5.323448367080e-1 2.280087513278e-1 4.887734786950e-1 5.651295148498e-2 6.032067806594e-2 1.178752336638e-2 4.386908351170e-2 1.114386340471e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.208908329586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885367471216e-1 5.303967635671e-1 3.963379770048e-1 7.895711957915e-1 3.887483237020e-1 5.053274586727e-1 2.779587826375e-1 5.089136853353e-1 1.048749079925e-1 5.451334134861e-2 1.391666400998e-2 7.248797820264e-2 7.732450419955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.113594837903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812201084789e-1 5.562776298112e-1 4.226013665125e-1 8.031600298175e-1 3.524053714374e-1 4.994976936048e-1 2.286623401491e-1 4.784006464528e-1 9.557765636325e-2 4.983100834793e-2 1.378491450465e-2 6.017702277890e-2 7.199904964440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098803100493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746929559269e-1 5.330311845004e-1 4.186716660644e-1 8.001051996753e-1 3.847657530432e-1 4.862675567404e-1 2.123797791895e-1 5.225307976068e-1 9.273798690728e-2 4.473214491985e-2 1.056874067126e-2 5.178850145023e-2 6.653083379752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040954375010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899798880784e-1 5.151436752971e-1 4.504026807354e-1 8.185545992084e-1 4.564311442755e-1 4.800646045650e-1 1.602945257240e-1 4.963185232274e-1 4.547308271271e-2 4.029936091805e-2 2.102628937288e-3 3.821351280596e-2 4.767614852427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104823040563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789280078302e-1 5.591298573500e-1 4.191833211918e-1 8.017776819117e-1 3.508735508813e-1 4.935721411341e-1 2.288315542647e-1 4.862435863780e-1 9.345220250939e-2 5.031669353227e-2 1.347681631059e-2 6.080816497927e-2 6.822946228994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.147947668129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708513842768e-1 5.225401523002e-1 3.624287719538e-1 8.052543792171e-1 4.098362480338e-1 5.284364290236e-1 2.601038106814e-1 4.847980527966e-1 5.905442974126e-2 6.669106923262e-2 1.077855401664e-2 4.527182111668e-2 1.219025657390e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031122678017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826484601013e-1 5.123502893536e-1 4.471477915217e-1 8.158456970361e-1 4.349836866923e-1 4.863598617548e-1 1.686530852628e-1 5.067491799628e-1 4.543371411020e-2 4.259360053859e-2 1.969694032249e-3 3.716476115487e-2 4.922285649581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025190142409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688995692118e-1 5.246499219468e-1 4.365786358976e-1 8.265942415353e-1 4.238602350507e-1 4.974569864413e-1 1.808159150493e-1 4.793719529617e-1 4.969169864878e-2 4.044422052225e-2 1.742006754054e-3 4.501381045464e-2 5.007094793441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.111758168264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714150038353e-1 5.301903689598e-1 3.639680441902e-1 8.005495622900e-1 4.141469536043e-1 5.296830359825e-1 2.340714040730e-1 4.793559181439e-1 5.766898734756e-2 6.215572771773e-2 1.103076381809e-2 4.307329327773e-2 1.144491050240e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.223849681929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852089727490e-1 5.266529324561e-1 3.745981052132e-1 7.824596704452e-1 4.087260177351e-1 4.867108810905e-1 2.958784261397e-1 5.240666728127e-1 1.110071435569e-1 5.601595565757e-2 1.267573549705e-2 7.961551039499e-2 8.023365818133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.246456046413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747696859000e-1 5.125937424917e-1 3.878067276713e-1 7.869656302047e-1 4.093153553334e-1 5.018474956202e-1 3.200829868510e-1 5.190239198202e-1 1.037190023199e-1 5.777090403351e-2 9.644456289016e-3 8.049264434994e-2 8.242349552769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.145439402683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759877288708e-1 5.301398219411e-1 3.659806974906e-1 7.929963689453e-1 4.054152773290e-1 5.128591926884e-1 2.567635610917e-1 4.917259990564e-1 6.300898844100e-2 6.731963342426e-2 1.282776318938e-2 4.594941636332e-2 1.244649538514e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.131483937365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805924629295e-1 5.373731603662e-1 3.753850668377e-1 8.052437297038e-1 4.086448817415e-1 4.553579523670e-1 2.419339730100e-1 5.303237431565e-1 1.087688170439e-1 4.770587202473e-2 1.333894702034e-2 6.186193932726e-2 6.495339183720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.074623214791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834115655589e-1 5.458990001192e-1 4.298419473601e-1 8.020031478840e-1 3.778050077179e-1 4.873468529780e-1 1.934630413010e-1 5.097572295588e-1 8.003343740213e-2 4.347737333918e-2 9.067715491242e-3 5.439187939608e-2 5.812501668446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075531444592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758026920645e-1 5.371286931382e-1 4.246525999183e-1 7.887773131319e-1 3.821709866949e-1 4.922147239849e-1 2.014355321072e-1 5.205465743723e-1 8.309004002469e-2 4.390100353441e-2 9.943120815683e-3 4.992347805152e-2 6.594468675324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036045897526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913248185166e-1 5.151014387248e-1 4.502033846397e-1 8.156583274275e-1 4.587827705756e-1 4.799629941915e-1 1.596869591435e-1 4.959661749299e-1 4.520215005626e-2 3.724289076886e-2 1.977097627325e-3 3.667258234544e-2 4.826430857896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072220509722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849271393408e-1 5.375926732971e-1 4.260262225299e-1 8.058872633713e-1 3.988798949755e-1 4.789949797034e-1 1.882229821729e-1 5.165248268741e-1 7.780701111773e-2 4.194676860107e-2 8.819557401372e-3 5.081115701866e-2 5.578003331842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066204712527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757726060278e-1 5.351428056527e-1 3.659130850888e-1 7.948618351860e-1 4.365942384083e-1 5.475523243825e-1 1.968144875148e-1 4.727408949989e-1 5.112930076762e-2 5.187064396761e-2 8.224879477610e-3 4.114586107936e-2 8.844174997493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023807672077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885040348345e-1 5.118296071233e-1 4.596582799864e-1 7.991148134808e-1 4.395299331946e-1 4.886584067372e-1 1.615268927553e-1 5.048959723732e-1 4.540147972656e-2 3.675290942110e-2 1.822117884958e-3 3.624883929696e-2 4.986438526214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028091106441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876728653515e-1 5.135766364260e-1 4.499586649151e-1 7.999442245408e-1 4.580714426695e-1 4.971404540400e-1 1.600393623855e-1 4.910983970339e-1 4.772769954155e-2 3.789770109223e-2 1.775286475110e-3 3.682306378588e-2 4.636530818426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038091290713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900717917053e-1 5.147937958941e-1 4.481749529248e-1 8.279870568090e-1 4.443984166295e-1 4.744911907542e-1 1.650881526273e-1 4.967617164202e-1 4.572705853918e-2 4.241972129925e-2 2.041071702397e-3 3.853491762386e-2 4.760144778432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032450598025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845082765115e-1 5.110821672772e-1 4.528623153490e-1 8.124240605748e-1 4.433158643785e-1 4.953360790509e-1 1.641692812436e-1 4.963915924631e-1 4.656244981644e-2 4.021878299360e-2 2.062094862164e-3 3.544342031185e-2 4.807421319183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043348947226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.556910247054e-1 5.400936130132e-1 3.731528447048e-1 7.855979646673e-1 4.321590373209e-1 5.378950668334e-1 2.035588220945e-1 4.759482726008e-1 5.004714736732e-2 5.892241875282e-2 1.042004227230e-2 3.951242765260e-2 8.035026524083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.119826169282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598609090571e-1 5.480598409748e-1 3.919378508960e-1 7.158102532005e-1 4.007554759799e-1 4.887374040442e-1 2.767277849678e-1 5.268101541462e-1 9.340090587087e-2 5.559884840126e-2 2.712415298684e-2 6.896057797441e-2 6.604201078186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106186323010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679613781932e-1 5.361402248389e-1 3.609967640814e-1 7.820023526074e-1 4.302991033723e-1 5.310758001804e-1 2.378220527903e-1 4.859598517856e-1 5.194065122079e-2 6.241769073429e-2 1.397420660988e-2 4.396932420740e-2 1.016269223886e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.105985534231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667301337480e-1 5.322557720882e-1 4.089300237529e-1 7.824983059493e-1 3.835361823147e-1 4.891270476262e-1 2.355226972572e-1 5.278711868119e-1 9.301649544655e-2 5.059306431928e-2 1.311855266510e-2 5.684636032083e-2 6.593971193042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.128575508613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730861020474e-1 5.432992861353e-1 4.082386860362e-1 7.895279309431e-1 3.668299005376e-1 4.976495407606e-1 2.573606268528e-1 5.035971011640e-1 9.528875782488e-2 5.100873641435e-2 1.586873973288e-2 5.951588695904e-2 6.730421320444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.137190098264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691318243736e-1 5.275116673496e-1 3.771423793501e-1 7.791459525410e-1 4.183984735436e-1 5.245001833916e-1 2.604991702902e-1 4.885292241800e-1 5.670359906158e-2 6.959649293745e-2 1.532221156343e-2 4.424724367959e-2 1.064616760026e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026942892567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839767151820e-1 5.159658232137e-1 4.432854709660e-1 8.074450690424e-1 4.480775886678e-1 4.976762061525e-1 1.665090881710e-1 4.908000087846e-1 4.802761871686e-2 3.749112866152e-2 1.968984283933e-3 3.903254353498e-2 4.668664718966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.117311786410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694834801096e-1 5.333355155999e-1 4.035099387751e-1 7.849578726772e-1 3.795148545085e-1 4.876077368486e-1 2.463198242156e-1 5.278603560071e-1 9.545986775805e-2 4.737066337654e-2 1.450605680452e-2 6.030988501244e-2 6.707573471656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.132510540066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750436160622e-1 5.357706912681e-1 4.104462247713e-1 7.660936282596e-1 3.795176607452e-1 5.015676100406e-1 2.506706767985e-1 5.153257079102e-1 9.615753916908e-2 4.839965236388e-2 1.622617269784e-2 6.854090975330e-2 6.875045022637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061895541680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724175218269e-1 5.413045201642e-1 4.143684100151e-1 8.127701338383e-1 3.934788379501e-1 4.800520850889e-1 1.970869072225e-1 5.156116358204e-1 7.398252122952e-2 4.479782610872e-2 1.022312392493e-2 5.199270923348e-2 5.380930925660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031522526793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931646424793e-1 5.169252306260e-1 4.541674974803e-1 8.094320588735e-1 4.464648012255e-1 4.821304514123e-1 1.602019275187e-1 4.943439410845e-1 4.683416450271e-2 4.051358850725e-2 2.119264655060e-3 3.812220900076e-2 4.710274942761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024080688257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828689784446e-1 5.126460239237e-1 4.539063010756e-1 8.016336406661e-1 4.434424648826e-1 4.975244887357e-1 1.652648275484e-1 4.979877880891e-1 4.583802163009e-2 3.751151492234e-2 1.866320453155e-3 3.505353823892e-2 4.853677964642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044702144555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702384754391e-1 5.349964097575e-1 3.824924431218e-1 7.946058517062e-1 4.476825160982e-1 5.425553460828e-1 1.865795746043e-1 4.692440019377e-1 4.678779368755e-2 4.823142735636e-2 7.385317489852e-3 4.140074396711e-2 7.250224330660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069499919133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715323062056e-1 5.417554032604e-1 3.988374485711e-1 7.976547838166e-1 3.939898856224e-1 4.752220830736e-1 2.086530313621e-1 5.278743679660e-1 8.420490566031e-2 4.881338165316e-2 1.290233619608e-2 5.201512844958e-2 5.604485729612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106697057857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673932411375e-1 5.363005690224e-1 3.694358943141e-1 7.704612296803e-1 4.262620860750e-1 5.327885702665e-1 2.380502734881e-1 4.872070315776e-1 5.493989420422e-2 6.395283872853e-2 1.412688519698e-2 4.476509277322e-2 1.010134513923e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093579494344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693299469938e-1 5.361530264441e-1 4.136345790207e-1 7.947674407198e-1 3.749991920838e-1 4.930056760207e-1 2.262525566073e-1 5.226852966605e-1 8.796183858952e-2 4.488851515824e-2 1.248196639306e-2 5.334237460157e-2 6.407708505070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097290139633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752526486878e-1 5.414512474098e-1 4.173894142777e-1 7.741732734536e-1 3.819124868277e-1 4.948704113788e-1 2.199223734095e-1 5.173786182837e-1 8.815235054324e-2 4.797405739875e-2 1.366959305308e-2 6.174973008029e-2 6.339393482948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.128873881288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679486343754e-1 5.278877489362e-1 3.755055437469e-1 7.940013611425e-1 4.203852022074e-1 5.233110183000e-1 2.516707993642e-1 4.847985988645e-1 5.505978374675e-2 6.753904835946e-2 1.485762294940e-2 4.164561081564e-2 1.042629084794e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030907427288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802434397882e-1 5.157851230894e-1 4.365863861303e-1 8.225194495254e-1 4.430516839105e-1 4.948752815481e-1 1.735837074546e-1 4.897560627189e-1 4.689869994416e-2 3.879834886793e-2 1.985857268022e-3 3.951932166857e-2 4.730406537348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.132569740522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663725975457e-1 5.321975768824e-1 3.973356720421e-1 7.675959022358e-1 3.835975596932e-1 4.888181927910e-1 2.676089222431e-1 5.276851362826e-1 1.004738225684e-1 5.101807451933e-2 1.598475883750e-2 6.458051646597e-2 6.930100841481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.151254835477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760780542789e-1 5.375432251764e-1 3.997767984438e-1 7.656776999362e-1 3.825877932211e-1 4.945009641974e-1 2.669143552683e-1 5.208353836447e-1 1.004962964538e-1 5.080494848114e-2 1.776875405018e-2 6.959571192849e-2 6.867485039638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080140181726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646850264056e-1 5.540174692975e-1 3.908162437944e-1 7.753389803969e-1 3.912751213401e-1 4.752386595105e-1 2.301035411180e-1 5.208095384241e-1 9.178830163615e-2 5.242149674449e-2 1.565642408343e-2 5.926986081041e-2 5.871951816410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034625796123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903250338601e-1 5.239439702185e-1 4.415068810117e-1 8.253035516184e-1 4.417199343857e-1 4.707744934860e-1 1.666072527218e-1 4.952854061052e-1 4.821197296153e-2 4.249378540718e-2 2.201414655109e-3 3.837931741919e-2 4.787278227275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029037120334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828936545171e-1 5.110975711745e-1 4.542890641163e-1 8.100861030021e-1 4.429454972076e-1 4.967888833198e-1 1.663268110468e-1 4.948941375079e-1 4.528815828594e-2 3.810521404376e-2 2.047901135159e-3 3.703152231018e-2 4.724260266686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047075371689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650935954264e-1 5.364153764845e-1 3.775115839871e-1 7.894737443235e-1 4.451198781951e-1 5.421315413252e-1 1.935796045430e-1 4.710961370347e-1 4.750463714234e-2 5.257191717172e-2 8.466072553901e-3 4.132712987753e-2 7.678415362399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059474497328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740163338433e-1 5.390996388655e-1 4.239137375489e-1 8.175563297261e-1 3.871551814086e-1 4.847137608726e-1 1.929268689472e-1 5.153767133457e-1 6.981247990957e-2 4.188410548351e-2 9.298523938690e-3 5.152230398594e-2 5.219851945203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095838840518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682560358016e-1 5.376650726366e-1 3.674461573285e-1 7.563666154603e-1 4.306293328427e-1 5.383337001630e-1 2.352726024587e-1 4.870140787392e-1 5.446767821398e-2 6.250773782716e-2 1.373038225933e-2 4.338562126662e-2 1.007638255202e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.111036064268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703209419111e-1 5.396617642613e-1 4.020093950150e-1 7.710456544618e-1 3.799052870215e-1 4.918660625184e-1 2.463153469497e-1 5.256464563425e-1 9.839940909830e-2 4.635544514944e-2 1.498667014599e-2 5.979435045906e-2 6.472928093362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126018865021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724771246469e-1 5.348203802010e-1 4.075781270700e-1 7.669387050609e-1 3.825422060242e-1 4.983639757444e-1 2.520004257010e-1 5.148081840383e-1 9.704571440432e-2 5.087723971407e-2 1.543637592169e-2 6.424486762499e-2 6.888553886902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.130669151456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686699481619e-1 5.316802900410e-1 3.752119902590e-1 7.651591864195e-1 4.152000905684e-1 5.286364581722e-1 2.616193922161e-1 4.949169823456e-1 5.743333643178e-2 6.958552679636e-2 1.542902974980e-2 4.249643123567e-2 1.046304890585e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029998217208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857455174017e-1 5.120999663774e-1 4.461854428603e-1 8.158366221183e-1 4.492345699663e-1 4.993553140867e-1 1.651123498854e-1 4.867301828964e-1 4.849287725636e-2 3.611118116040e-2 1.736774716381e-3 3.770139343037e-2 4.565602505148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.100354292005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708920026234e-1 5.370165286227e-1 4.073998222510e-1 7.719366739317e-1 3.776690338305e-1 4.911077401794e-1 2.383457610905e-1 5.301200162592e-1 9.142114437684e-2 4.512803336598e-2 1.414946869963e-2 5.889243622184e-2 6.627563055193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.113249003500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710828962759e-1 5.383027701440e-1 4.135665832057e-1 7.624260373223e-1 3.744120396265e-1 5.030265132580e-1 2.432412861133e-1 5.170149713362e-1 9.321438804272e-2 4.917959296223e-2 1.538137030954e-2 6.324009752942e-2 6.916045737466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047229914691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764472308077e-1 5.357855802377e-1 4.379028930076e-1 8.110814164329e-1 4.050792294910e-1 4.924363985668e-1 1.784349175748e-1 5.047457604972e-1 5.960771991165e-2 4.240473940897e-2 6.328103682161e-3 4.823159226522e-2 4.874433280752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.167413913285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577614993578e-1 5.262157166325e-1 3.989898176837e-1 6.965718575445e-1 4.167051509839e-1 5.107956960424e-1 3.079065144326e-1 5.284079001768e-1 9.249891125948e-2 5.368954127513e-2 3.311330188734e-2 7.122303512596e-2 7.353497088269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063539426168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.528696236625e-1 5.477983911019e-1 3.846552187838e-1 7.241129891506e-1 4.209383235939e-1 5.275879980559e-1 2.305459456516e-1 4.940270147917e-1 5.362041238386e-2 7.197781725651e-2 1.717087620203e-2 4.295735162867e-2 9.527746390468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033044351204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845475824581e-1 5.113738032867e-1 4.484515562094e-1 8.189060739218e-1 4.477050347758e-1 4.899934031198e-1 1.660369245289e-1 4.980943070607e-1 4.609699357706e-2 3.614100103890e-2 1.906199085773e-3 3.598802207203e-2 4.780345006873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022194219916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816523107855e-1 5.089296759268e-1 4.415746763257e-1 8.135424957483e-1 4.420779326314e-1 4.872806563178e-1 1.716512833139e-1 5.077304696755e-1 4.459929477608e-2 3.751523429831e-2 1.734457605645e-3 3.634863090169e-2 4.755710160989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034839366786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819952518173e-1 5.119991274442e-1 4.419057790591e-1 8.197566609149e-1 4.480404806009e-1 4.831780607058e-1 1.700588938860e-1 5.006679378516e-1 4.487979891042e-2 4.203767427338e-2 1.727921505919e-3 3.877651871720e-2 4.981526109959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035892733411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793453650099e-1 5.100132788829e-1 4.427408581899e-1 8.315236194871e-1 4.415284620301e-1 4.960845705362e-1 1.765874410363e-1 4.870677917985e-1 4.840812754603e-2 3.705468419813e-2 1.708635059458e-3 3.614683689812e-2 4.768306273847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017553629815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792800947558e-1 5.126031836894e-1 4.447491870408e-1 7.969182527760e-1 4.455344162614e-1 4.971690535906e-1 1.717415067097e-1 4.999652803961e-1 4.648846768610e-2 3.883810483587e-2 1.752203228290e-3 3.622932997692e-2 4.628454886795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012151464245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709125243684e-1 5.249595737732e-1 4.196488738927e-1 8.048324255309e-1 4.472421749595e-1 4.660980343469e-1 1.808479347893e-1 5.172307846799e-1 4.645159806666e-2 4.606233860115e-2 1.684647682701e-3 3.589136068126e-2 5.028919287209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104347877124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627138291770e-1 5.357572930609e-1 4.203412008119e-1 7.583391821438e-1 3.716377821482e-1 5.218205859167e-1 2.536364556076e-1 4.865742262454e-1 8.862332154302e-2 4.583427286227e-2 1.792628168397e-2 6.706689371368e-2 7.407655220924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029878961130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831926905816e-1 5.120779579455e-1 4.458958657820e-1 8.200580655718e-1 4.368498001694e-1 4.978061773422e-1 1.693356062812e-1 4.927181200800e-1 4.723708121089e-2 3.687952951437e-2 1.896475505801e-3 3.905378022993e-2 4.687781091556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012222347004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790101277309e-1 5.134720331233e-1 4.428002279600e-1 7.939810340279e-1 4.353815414992e-1 4.999840738618e-1 1.738264450488e-1 5.059663393012e-1 4.776221937526e-2 3.714927967772e-2 1.779314176771e-3 3.522742433246e-2 4.588228688903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015650283605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793792354095e-1 5.134114938399e-1 4.440512418473e-1 7.928232357667e-1 4.459500620499e-1 4.983148506749e-1 1.715993735341e-1 5.007596811493e-1 4.755653286550e-2 3.706151536224e-2 1.714251991888e-3 3.698003735387e-2 4.604877175966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.148795740081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657526760884e-1 5.260800946699e-1 4.147365691133e-1 7.451139587470e-1 3.783754133731e-1 5.303125161781e-1 2.923282434334e-1 4.842088738581e-1 9.573244292206e-2 5.029835658850e-2 2.228317796967e-2 6.988210491038e-2 7.369131222884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.197444929086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727165247058e-1 5.160778982589e-1 4.204105132612e-1 7.178175304942e-1 3.953519538924e-1 5.059985110969e-1 3.154679154348e-1 5.261055931111e-1 6.482464495871e-2 8.114098362890e-2 2.686165672777e-2 4.835998075540e-2 1.063112227598e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027488402278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762684791284e-1 5.155306326055e-1 4.286545341666e-1 8.265083467815e-1 4.488021515033e-1 4.704554552621e-1 1.791287311085e-1 5.086152685910e-1 4.690271614080e-2 3.829466570195e-2 1.506451581429e-3 3.729473760246e-2 4.952623210460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020233722419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809132532863e-1 5.101230900290e-1 4.416508730086e-1 8.069799706834e-1 4.402553187551e-1 4.913170854474e-1 1.733338031287e-1 5.069138781954e-1 4.553414261100e-2 3.661875925426e-2 1.853984769202e-3 3.798730091183e-2 4.675226233836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035244613377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806318750646e-1 5.117634251717e-1 4.452402792246e-1 8.206571423803e-1 4.445869498186e-1 4.878284384901e-1 1.712037270150e-1 4.959601229104e-1 4.497748220562e-2 4.350606889159e-2 1.765077883477e-3 3.807604159435e-2 4.904798272697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034075160687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775451618134e-1 5.136410935566e-1 4.412266378876e-1 8.292112970449e-1 4.385946774928e-1 5.027737663159e-1 1.758793882758e-1 4.800375002371e-1 4.851919141938e-2 3.840119806637e-2 1.738203400206e-3 3.995479090624e-2 4.655225427098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020814243933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793973950507e-1 5.113346859757e-1 4.441573569191e-1 8.033984210203e-1 4.459145040916e-1 4.973823129183e-1 1.714933093939e-1 4.989129035817e-1 4.660150026500e-2 3.863761758776e-2 1.783128059121e-3 3.577541388790e-2 4.602569518231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013353833710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714737186840e-1 5.246368562219e-1 4.204090490913e-1 8.055240168004e-1 4.478013959267e-1 4.675114902972e-1 1.792500796788e-1 5.153606152731e-1 4.726929867725e-2 4.624632389324e-2 1.644987659502e-3 3.625884494234e-2 4.996715656374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.156410480942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621979012764e-1 5.248650606149e-1 4.087242314571e-1 7.301497823993e-1 3.921807204614e-1 5.280581890694e-1 3.002609451369e-1 4.958309024658e-1 9.640937772757e-2 5.055784848365e-2 2.442170783074e-2 6.995963932713e-2 7.279417469211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028294318710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789398034577e-1 5.133991681456e-1 4.433871835403e-1 8.227414293645e-1 4.304563549680e-1 4.993337633479e-1 1.777502774576e-1 4.873381553725e-1 4.827969317664e-2 3.825253634123e-2 1.780719507908e-3 3.933666141918e-2 4.729857261102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014757607327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794730190364e-1 5.129356450787e-1 4.427322289249e-1 7.968951388513e-1 4.365241372860e-1 4.977290168317e-1 1.733998837915e-1 5.066141003611e-1 4.721821581364e-2 3.732898102290e-2 1.826873157769e-3 3.575871245546e-2 4.632165471602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019512232101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808767472514e-1 5.117725756241e-1 4.451516409072e-1 7.996223679296e-1 4.483203042831e-1 4.959788244910e-1 1.694157683761e-1 5.000316288765e-1 4.709502113769e-2 3.599877567905e-2 1.705656854852e-3 3.717791443849e-2 4.636500625241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070844785750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.613144371640e-1 5.436355066345e-1 4.261687388085e-1 7.482151326710e-1 3.684583134344e-1 5.103086487907e-1 2.267460578080e-1 5.096540689355e-1 8.303398036089e-2 4.473647497421e-2 1.494469771423e-2 6.354369442362e-2 7.008503403053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.157728526286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648379962781e-1 5.260463305687e-1 4.062728441561e-1 7.137135683754e-1 4.043821253128e-1 5.129130319515e-1 2.932106967108e-1 5.192078362101e-1 6.092921351648e-2 7.954283392903e-2 2.473217856885e-2 4.490787029718e-2 1.070320004106e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031496034496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792191433628e-1 5.137218491248e-1 4.339044047713e-1 8.290007659902e-1 4.483606847196e-1 4.738510446455e-1 1.760742269671e-1 5.062376337905e-1 4.636826083244e-2 3.681473264778e-2 1.642913978732e-3 3.703211136940e-2 4.926826229621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016440712454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806282372743e-1 5.119336724831e-1 4.416274256295e-1 7.978538657408e-1 4.410475420387e-1 4.910539835971e-1 1.731653768027e-1 5.081461353497e-1 4.577093181531e-2 3.749692690626e-2 1.818108968580e-3 3.904595103405e-2 4.685255481376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029259416545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817554554518e-1 5.144739092651e-1 4.383317549055e-1 8.189722365083e-1 4.473588517606e-1 4.799055975265e-1 1.699496496087e-1 5.056392788940e-1 4.522426915636e-2 3.877596737252e-2 1.572916269228e-3 3.633839756051e-2 5.096113226555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031063618018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844313582128e-1 5.115113690691e-1 4.470458735910e-1 8.093943121914e-1 4.516798682384e-1 5.005811487793e-1 1.642626412061e-1 4.910226233408e-1 4.708889806717e-2 3.855788340887e-2 1.977795530426e-3 3.708192090931e-2 4.642792547292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025041467736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801362532396e-1 5.088751677932e-1 4.448795484656e-1 8.168079718339e-1 4.450788489270e-1 4.965345029664e-1 1.704415238715e-1 4.967940464549e-1 4.678331712706e-2 3.607679087809e-2 1.679681268598e-3 3.547374672905e-2 4.548006818097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010961393125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.672035658835e-1 5.262188946981e-1 4.136074969454e-1 8.115121408401e-1 4.504241483429e-1 4.522823244291e-1 1.832555419339e-1 5.206782581348e-1 4.822170478899e-2 4.635528051686e-2 1.572340234467e-3 3.874617649135e-2 5.088351988546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041974086958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682525415523e-1 5.358717470242e-1 4.338751165014e-1 8.005085804146e-1 3.950188342449e-1 4.921012528407e-1 1.856602379141e-1 5.176885613737e-1 6.300736855721e-2 3.990858410394e-2 7.520802275462e-3 4.925575210911e-2 5.330470804592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016464465054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843353279243e-1 5.121590065393e-1 4.484188242426e-1 7.947021141265e-1 4.472260772996e-1 4.948702857373e-1 1.646803403556e-1 4.996501483069e-1 4.647766832065e-2 3.670923060510e-2 1.944831763977e-3 3.905360911951e-2 4.623700071252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014370046649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788883848472e-1 5.119573575446e-1 4.419857784939e-1 8.043674924226e-1 4.325520273929e-1 4.993183892999e-1 1.754652047930e-1 5.047830564736e-1 4.795964207669e-2 3.516979664199e-2 1.680655346827e-3 3.476348212383e-2 4.547877919228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011564782758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800153057418e-1 5.146327243303e-1 4.441031474573e-1 7.856424800954e-1 4.489398189621e-1 4.976417935032e-1 1.689906132980e-1 5.026871451231e-1 4.761947501712e-2 3.606221752752e-2 1.589298535570e-3 3.677382374294e-2 4.686693942381e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.458543200182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.271514045201e-1 6.509100311269e-1 4.896200860915e-1 1.506150685565e0 6.779027671222e-1 5.462929728830e-1 1.422045590346e-1 4.617006836402e-1 4.345795219492e-2 2.299955909046e-2 2.621049660372e-2 2.232442346053e-2 4.161757884869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.284472729699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.948501899087e-1 7.421813354725e-1 4.394083256664e-1 1.430319093679e0 2.628075731892e-1 6.074258124773e-1 2.260680887999e-1 6.909238702566e-1 5.264883053517e-2 3.083921315915e-2 2.534166633410e-2 3.286488222431e-2 4.879384799644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.335053276718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.604635565241e-1 7.089457242231e-1 4.338967909650e-1 1.476825213231e0 3.691385829140e-1 5.836132319692e-1 1.898782860752e-1 6.329954825713e-1 4.893832556064e-2 2.872009122327e-2 2.579524538498e-2 2.905785678209e-2 4.678488929441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.150731398722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.782331772776e-1 8.072049424642e-1 1.421721143182e-1 1.462962950650e0 1.485722052135e-1 7.276678760777e-1 2.334181593786e-1 7.431698951659e-1 5.362556009439e-2 3.907735485399e-2 2.257692792013e-2 3.807737685941e-2 5.397285844848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.168216916397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.887595317427e-1 7.964456512486e-1 1.563910225339e-1 1.454895967781e0 1.852963774677e-1 7.232981056980e-1 2.321926257314e-1 7.252530428741e-1 5.305321455920e-2 3.862294688825e-2 2.303976102438e-2 3.699509112281e-2 5.397357772495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.149938760602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.780294447667e-1 8.088043342414e-1 1.371071454665e-1 1.462443750335e0 1.527776906085e-1 7.244379964762e-1 2.336296603024e-1 7.446713495809e-1 5.383215262569e-2 3.969271821528e-2 2.228095587805e-2 3.903849109087e-2 5.319307101418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.011118335959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977537170032e-1 8.878150916344e-1 -5.208482738760e-2 1.321232349388e0 6.507330636915e-2 8.760855212552e-1 3.228554470752e-1 8.513941152466e-1 5.857728468881e-2 5.184997190189e-2 1.762971979331e-2 5.041065117454e-2 6.252598781564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.018636881668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026384507069e-1 8.837412912876e-1 -1.679925261275e-2 1.345208285848e0 4.338942603277e-2 8.614843359955e-1 2.919442001756e-1 8.739465563932e-1 5.783440535607e-2 4.967279564606e-2 1.712627157949e-2 4.895930704315e-2 5.949080821677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.026121148731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788860421656e-1 8.743568258934e-1 -3.893119786653e-2 1.273361742341e0 1.017182017295e-1 9.136979283749e-1 3.362639308894e-1 8.454789887504e-1 5.768537990981e-2 5.288089885803e-2 1.715888258759e-2 5.086080988900e-2 6.270271520928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.015131178063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039963826103e-1 8.885236732257e-1 -1.464094310406e-2 1.366482476525e0 2.470502277547e-2 8.519523768747e-1 2.783702210568e-1 8.847471898939e-1 5.805380208667e-2 4.925253097139e-2 1.690156263674e-2 4.863901435459e-2 5.814786815583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.008671680352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012806046654e-1 8.912610448280e-1 -2.906816365604e-2 1.349033534689e0 2.785961481675e-2 8.721364723669e-1 2.983396591742e-1 8.617470509297e-1 5.848397267481e-2 5.044098508473e-2 1.719219035779e-2 5.000452483006e-2 5.996018959014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.037571397304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833511311016e-1 8.647290173753e-1 7.089275165693e-2 1.268371883980e0 2.312791077779e-2 8.477569144054e-1 3.447298925270e-1 8.930066033302e-1 6.266577788193e-2 5.025364456550e-2 1.801309174482e-2 5.106734124586e-2 5.960543671193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.053090819882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.297639465158e-1 8.477247588855e-1 1.793925663407e-1 1.157099988729e0 4.746873690028e-3 8.589199872232e-1 3.841215075728e-1 9.513494240892e-1 6.430538005558e-2 4.959399719006e-2 1.756017355275e-2 5.124039913048e-2 5.727181690674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.049203210369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681970103978e-1 8.541778364375e-1 1.491367429296e-1 1.232473776362e0 -4.438431799055e-3 8.363148996392e-1 3.501668669779e-1 9.252877903688e-1 6.328506115122e-2 4.997535586753e-2 1.782261818381e-2 5.044426579124e-2 5.635941806091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.014168870029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102339659014e-1 8.901346614363e-1 1.131450335445e-2 1.351501873787e0 1.400578255765e-3 8.193978724347e-1 3.010991344059e-1 8.928470724713e-1 6.018668636887e-2 5.055707105529e-2 1.772921153868e-2 4.945803544454e-2 5.830820357411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.034751205349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866631477053e-1 8.699458462764e-1 4.030596200364e-2 1.290593582940e0 3.191514856770e-2 8.523641787634e-1 3.404731469701e-1 8.824844507030e-1 6.009221132382e-2 5.026502661377e-2 1.782453430789e-2 5.263948969407e-2 5.918447948025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.031436607742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009285107943e-1 8.761350605881e-1 5.132896035168e-2 1.318367677338e0 6.439281586097e-3 8.360361694049e-1 3.192415310412e-1 8.863071495419e-1 6.073530414102e-2 4.923673407734e-2 1.782955985197e-2 5.119100312117e-2 5.765966590439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.052541165840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695638549643e-1 8.537338279790e-1 1.141174909908e-1 1.253045789661e0 1.700636527683e-2 8.413371348749e-1 3.494441851256e-1 9.153541102407e-1 6.175823597692e-2 4.959693710607e-2 1.757584734559e-2 5.185988488790e-2 5.814750141013e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.212150805673e-3" y3="-9.054807394719e-5" z3="-4.611765326560e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231680158267e0" y3="7.089903686794e-1" z3="-7.810538681924e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223079530760e0" y3="2.110158016397e0" z3="3.310178587529e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.787058421441e-3" y3="2.833097852230e0" z3="1.511014902937e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458179080000e0" y3="-1.099350852883e-2" z3="2.301981654038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212970270434e0" y3="7.040482193251e-1" z3="2.600805836350e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221148945263e0" y3="2.132083620394e0" z3="1.347681954225e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454866227232e0" y3="2.842537530155e0" z3="6.351904793702e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911329845176e0" y3="1.858417563588e-4" z3="9.644660037552e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691131135297e0" y3="7.049466701636e-1" z3="1.181043023702e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687369707260e0" y3="2.129531906970e0" z3="-1.082957258820e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898838314157e0" y3="2.835254882402e0" z3="2.333756760124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367838680852e0" y3="7.519483167703e-5" z3="-2.270632850274e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138878510135e0" y3="7.083876906994e-1" z3="-9.037366853801e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144373423433e0" y3="2.112339918111e0" z3="3.130016059518e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374701324723e0" y3="2.833393704067e0" z3="1.639802776558e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827183399886e0" y3="-1.127312274305e-2" z3="2.226912560644e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584346982963e0" y3="7.053131566675e-1" z3="2.140148088704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591027786710e0" y3="2.131213131712e0" z3="1.034077404578e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824294172293e0" y3="2.842618173296e0" z3="6.095020229446e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228082972947e1" y3="2.009864541809e-4" z3="-1.058006339834e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106125578525e1" y3="7.046685190160e-1" z3="1.435807542454e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105681640833e1" y3="2.130238975002e0" z3="3.826159254144e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227154618107e1" y3="2.832979392613e0" z3="1.707832224171e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473743944600e1" y3="-2.293804393689e-4" z3="-5.559272136177e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350884442234e1" y3="7.082145709657e-1" z3="-5.677419116417e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350997075766e1" y3="2.116891026256e0" z3="2.081202124433e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474346264320e1" y3="2.833104852503e0" z3="1.317456665604e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719956595710e1" y3="-1.345116623381e-2" z3="2.938049643870e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595196696588e1" y3="7.068285251391e-1" z3="2.680578995681e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596052275419e1" y3="2.132077298301e0" z3="1.236033888782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719398443696e1" y3="2.841842279678e0" z3="6.030005034910e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965103742529e1" y3="6.229321202803e-5" z3="3.336098691056e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843229839775e1" y3="7.048454392260e-1" z3="1.630055335909e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842746770262e1" y3="2.129253197117e0" z3="-1.985285860300e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963530137594e1" y3="2.836483846157e0" z3="2.623259930640e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.081219126443e-3" y3="4.257933279812e0" z3="3.559401524575e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230666030122e0" y3="4.967102022798e0" z3="3.085355931676e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230504420820e0" y3="6.381189202779e0" z3="4.182470766105e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.013382937212e-3" y3="7.089114451102e0" z3="-2.916827033989e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453944517564e0" y3="4.254778021297e0" z3="5.960000628171e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225897920317e0" y3="4.962376033537e0" z3="9.123093727016e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225317330642e0" y3="6.381388025532e0" z3="-2.278341875744e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446449992507e0" y3="7.085174119855e0" z3="1.051487090251e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903805163554e0" y3="4.260827947609e0" z3="1.218272359117e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682240361736e0" y3="4.961847506493e0" z3="-1.474498217528e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681689030017e0" y3="6.372436600071e0" z3="1.159499767322e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919673625559e0" y3="7.084676151539e0" z3="1.452553250815e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373016038849e0" y3="4.258450534390e0" z3="5.462163415216e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139412011848e0" y3="4.967859075493e0" z3="3.957636883970e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140101048919e0" y3="6.381247760164e0" z3="2.612338831762e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367684003968e0" y3="7.089217234043e0" z3="-2.660099731831e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823881991638e0" y3="4.254603335667e0" z3="-6.781857610719e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596033825066e0" y3="4.962488729394e0" z3="1.070674313788e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595051512127e0" y3="6.381357985754e0" z3="-1.570304176272e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815645797964e0" y3="7.083188997072e0" z3="1.403784782849e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227309456209e1" y3="4.259916605173e0" z3="1.130773131282e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105137819085e1" y3="4.962135531691e0" z3="-1.112701650755e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105355768941e1" y3="6.372830434307e0" z3="9.990298492852e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228704011227e1" y3="7.085390242637e0" z3="7.377077180770e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474408847370e1" y3="4.258982806394e0" z3="8.982399189564e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350869407715e1" y3="4.969563211044e0" z3="7.639795302976e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350936583370e1" y3="6.381674636054e0" z3="4.959388949552e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473736889266e1" y3="7.089401379963e0" z3="-4.364403130670e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719357059465e1" y3="4.254457092686e0" z3="3.373080934196e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596588498284e1" y3="4.962486135922e0" z3="-3.667504575436e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596537891567e1" y3="6.380905673771e0" z3="-8.418395240141e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718113472105e1" y3="7.086071064870e0" z3="2.821262034177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964356004011e1" y3="4.261173414740e0" z3="1.512929927498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842126791571e1" y3="4.962480523398e0" z3="-5.639211494981e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842665871744e1" y3="6.369297096294e0" z3="2.751862932002e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965951432715e1" y3="7.086643565882e0" z3="1.815535844201e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.966197459292e-3" y3="8.499637710949e0" z3="1.255971885225e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236996880818e0" y3="9.213789852702e0" z3="8.255068705176e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237480365725e0" y3="1.063920786370e1" z3="6.338232478105e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.335752181964e-3" y3="1.135165640644e1" z3="1.148004415313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449573432388e0" y3="8.511412666302e0" z3="4.027373436633e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233066713742e0" y3="9.210745242521e0" z3="1.739321229190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234525084733e0" y3="1.064253111262e1" z3="1.851106528791e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455008132903e0" y3="1.134312925957e1" z3="-7.688987046322e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916330361252e0" y3="8.512173794081e0" z3="7.576868243623e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682356491848e0" y3="9.224698715817e0" z3="1.008225804241e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682832961782e0" y3="1.063579510466e1" z3="-1.221205098102e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910076747026e0" y3="1.134352909108e1" z3="-2.226354846962e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368928703154e0" y3="8.499266446371e0" z3="1.409157250113e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132842759820e0" y3="9.212539635575e0" z3="1.396022043543e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131357812497e0" y3="1.064163484103e1" z3="1.471230758722e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369239221564e0" y3="1.135175508310e1" z3="9.774273490200e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816900010631e0" y3="8.513004612045e0" z3="1.260002048658e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601406610071e0" y3="9.214262447610e0" z3="4.693328088684e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602350769030e0" y3="1.063963781966e1" z3="6.320304924160e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824667917226e0" y3="1.134341865535e1" z3="-1.324025917927e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228501160211e1" y3="8.511510356946e0" z3="3.036355015522e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105352143194e1" y3="9.225284742852e0" z3="1.228946707184e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105235685146e1" y3="1.063586469179e1" z3="-2.230180019932e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227948990745e1" y3="1.134330347864e1" z3="-5.488061969980e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473881155345e1" y3="8.499885139412e0" z3="1.203789567577e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350266978431e1" y3="9.209305124461e0" z3="1.514472878707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349825286104e1" y3="1.064437831311e1" z3="2.295057519903e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474016151528e1" y3="1.135261504599e1" z3="1.410475739432e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718794942133e1" y3="8.514762093896e0" z3="1.867204028968e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596988538639e1" y3="9.213832763601e0" z3="3.897484850401e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597185946704e1" y3="1.063916606198e1" z3="5.123300483098e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719427659349e1" y3="1.134298931093e1" z3="-2.891582462351e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965568045376e1" y3="8.511611975544e0" z3="6.016452020823e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842273137205e1" y3="9.222669100290e0" z3="6.362053544847e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842258697019e1" y3="1.063563867909e1" z3="-3.609662264150e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965022094375e1" y3="1.134343564407e1" z3="-7.921397831200e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.166241491460e-3" y3="1.276292154612e1" z3="-2.858956181364e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231165539205e0" y3="1.347106274600e1" z3="-5.141456114366e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232444301469e0" y3="1.488336468367e1" z3="2.825661336877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.882512338881e-4" y3="1.559335788719e1" z3="3.394716387871e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453945012236e0" y3="1.275537470453e1" z3="2.356750811187e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219472135903e0" y3="1.346641769194e1" z3="2.578742019536e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220895759525e0" y3="1.489215621834e1" z3="1.924450119812e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454116500575e0" y3="1.560535222892e1" z3="3.390895859143e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911095391585e0" y3="1.276247873707e1" z3="-2.424528766881e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689546113083e0" y3="1.346568585427e1" z3="2.852075374042e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689692304364e0" y3="1.489338585900e1" z3="3.353172813676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907012137392e0" y3="1.559421276322e1" z3="1.426079533942e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367331690514e0" y3="1.276283242068e1" z3="-1.091102228459e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139483563672e0" y3="1.347103222604e1" z3="6.839224170955e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139410270678e0" y3="1.488437803959e1" z3="1.084696203861e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372354949581e0" y3="1.559282093421e1" z3="2.713210916914e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823181803288e0" y3="1.275497127519e1" z3="2.763031547927e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589795658121e0" y3="1.346688961832e1" z3="2.086659444725e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589353686466e0" y3="1.489275299931e1" z3="2.631817209313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823230851865e0" y3="1.560493363890e1" z3="3.141455041622e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228084770414e1" y3="1.276242820785e1" z3="-4.150367628923e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105874773670e1" y3="1.346556972067e1" z3="3.160389907078e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105823639451e1" y3="1.489355252625e1" z3="3.317922544485e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227636877076e1" y3="1.559275686868e1" z3="2.671537653095e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473647595850e1" y3="1.276299968854e1" z3="-5.490446471896e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350858689933e1" y3="1.347106217011e1" z3="3.273717702034e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350896174702e1" y3="1.488407653607e1" z3="1.450558325299e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474109410412e1" y3="1.559490318257e1" z3="1.294084229421e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719403806745e1" y3="1.275570346667e1" z3="2.668386727485e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595967540893e1" y3="1.346610313616e1" z3="2.617588287818e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595860826422e1" y3="1.489324236924e1" z3="3.197941181264e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719412480649e1" y3="1.560556623474e1" z3="3.098022872739e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965082762637e1" y3="1.276234300627e1" z3="-4.165973067746e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842881488232e1" y3="1.346622067803e1" z3="2.781129658769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842976756584e1" y3="1.489335676173e1" z3="3.276962262877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964767803841e1" y3="1.559575878700e1" z3="9.893860991275e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.419783114410e-3" y3="1.702111708176e1" z3="5.784705428838e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233379163613e0" y3="1.773059577952e1" z3="4.383692901840e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230773465429e0" y3="1.914377423025e1" z3="-3.292968643916e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.176647649119e-3" y3="1.985127940066e1" z3="1.516648583100e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453968512317e0" y3="1.701698818378e1" z3="-7.907773515121e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227187011130e0" y3="1.772485395273e1" z3="-1.275844711552e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225411285216e0" y3="1.914342821159e1" z3="-2.862540599292e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453877232147e0" y3="1.985083118062e1" z3="-4.176155223666e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903135573930e0" y3="1.701875374045e1" z3="4.099894282475e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682526813759e0" y3="1.772471279680e1" z3="-3.639797355936e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682816418357e0" y3="1.914414624824e1" z3="-8.103202237666e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910914591583e0" y3="1.985109604853e1" z3="-1.173753796610e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375622084772e0" y3="1.701800606580e1" z3="4.609942176737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137978010997e0" y3="1.773376394567e1" z3="6.384283206911e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139768802057e0" y3="1.914466053671e1" z3="-1.364746720913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367829417047e0" y3="1.985092942243e1" z3="-3.805193536940e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824221049778e0" y3="1.701680875806e1" z3="-6.636108911504e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596458410172e0" y3="1.772517155695e1" z3="-1.003397007864e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595613865547e0" y3="1.914368297109e1" z3="-1.265390254655e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823458734008e0" y3="1.985097795063e1" z3="-2.992843401826e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227303579387e1" y3="1.701849948400e1" z3="4.715148827952e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105144760421e1" y3="1.772527300998e1" z3="-1.028979691814e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105267132127e1" y3="1.914391118278e1" z3="-6.877747431430e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228031076069e1" y3="1.985113460319e1" z3="-1.026743984757e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474435863906e1" y3="1.701899323026e1" z3="3.736315209862e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351159561645e1" y3="1.773180947885e1" z3="5.301084483208e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350864835989e1" y3="1.914458531028e1" z3="-1.047154820737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473759141435e1" y3="1.985074341741e1" z3="-2.219163919516e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719380621093e1" y3="1.701686026344e1" z3="-7.388870085516e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596568929839e1" y3="1.772441804926e1" z3="-2.250620739205e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596522871053e1" y3="1.914383550858e1" z3="-8.858656618573e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719315317987e1" y3="1.985106354701e1" z3="-8.101942399848e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964608351092e1" y3="1.701902966413e1" z3="1.910789080263e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842280202914e1" y3="1.772426992047e1" z3="2.754354177190e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842281192974e1" y3="1.914437282952e1" z3="5.198885307814e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965045357831e1" y3="1.985117072255e1" z3="-1.258005027660e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.700653699184e-1" y3="1.638457404899e1" z3="-5.882474572679e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.190958090482e0" y3="1.653689102912e1" z3="-4.406172167601e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340710075489e1" y3="1.649302824198e1" z3="-4.787746693479e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.471774222286e0" y3="1.421527866960e1" z3="-3.286467309410e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.893636273878e0" y3="1.419558231510e1" z3="-3.447417822630e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718496806800e1" y3="1.421419195659e1" z3="-3.267218311254e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.472497993588e-1" y3="9.910691105883e0" z3="-1.132479219628e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.267012149564e0" y3="9.883507789764e0" z3="-1.167055828348e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.454813834401e1" y3="9.960743942325e0" z3="-1.055900160628e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.730745839337e0" y3="7.765334757975e0" z3="-1.156983740851e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095099078037e1" y3="7.812617236038e0" z3="-1.084592391102e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830733136767e1" y3="7.620696255965e0" z3="-1.402703478312e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.344222434281e0" y3="3.280384719675e0" z3="-1.532223024963e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.064109392600e0" y3="3.321578469249e0" z3="-1.463586941919e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347967462624e1" y3="3.439298726453e0" z3="-1.270349149347e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.331827426840e0" y3="1.268091970769e0" z3="-1.347697302689e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.754012926794e0" y3="1.274174315508e0" z3="-1.335866704749e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709396454719e1" y3="1.208662898138e0" z3="-1.445719290988e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0022,-.0001,-.0005;-1.2317,.709,-.0008;-1.2231,2.1102,.0033;.0048,2.8331,.0015;2.4582,-.011,.0023;1.213,.704,.0026;1.2211,2.1321,.0013;2.4549,2.8425,.0006;4.9113,.0002,.0001;3.6911,.7049,.0012;3.6874,2.1295,0;4.8988,2.8353,.0023;7.3678,.0001,-.0002;6.1389,.7084,-.0009;6.1444,2.1123,.0031;7.3747,2.8334,.0016;9.8272,-.0113,.0022;8.5843,.7053,.0021;8.591,2.1312,.001;9.8243,2.8426,.0006;12.2808,.0002,0;11.0613,.7047,.0014;11.0568,2.1302,.0004;12.2715,2.833,.0017;14.7374,-.0002,-.0006;13.5088,.7082,-.0006;13.51,2.1169,.0021;14.7435,2.8331,.0013;17.1996,-.0135,.0029;15.952,.7068,.0027;15.9605,2.1321,.0012;17.194,2.8418,.0006;19.651,.0001,0;18.4323,.7048,.0016;18.4275,2.1293,-.0002;19.6353,2.8365,.0026;.0021,4.2579,.0004;-1.2307,4.9671,.0003;-1.2305,6.3812,0;-.002,7.0891,-.0003;2.4539,4.2548,.0001;1.2259,4.9624,.0001;1.2253,6.3814,0;2.4464,7.0852,.0011;4.9038,4.2608,.0012;3.6822,4.9618,-.0001;3.6817,6.3724,.0012;4.9197,7.0847,.0015;7.373,4.2585,.0005;6.1394,4.9679,.0004;6.1401,6.3812,0;7.3677,7.0892,-.0003;9.8239,4.2546,0;8.596,4.9625,.0001;8.5951,6.3814,-.0002;9.8156,7.0832,.0014;12.2731,4.2599,.0011;11.0514,4.9621,-.0001;11.0536,6.3728,.001;12.287,7.0854,.0007;14.7441,4.259,.0009;13.5087,4.9696,.0008;13.5094,6.3817,0;14.7374,7.0894,0;17.1936,4.2545,0;15.9659,4.9625,0;15.9654,6.3809,-.0008;17.1811,7.0861,.0028;19.6436,4.2612,.0015;18.4213,4.9625,-.0006;18.4267,6.3693,.0028;19.6595,7.0866,.0018;-.004,8.4996,.0013;-1.237,9.2138,.0008;-1.2375,10.6392,.0006;-.0043,11.3517,.0011;2.4496,8.5114,.0004;1.2331,9.2107,.0017;1.2345,10.6425,.0019;2.455,11.3431,-.0008;4.9163,8.5122,.0008;3.6824,9.2247,.001;3.6828,10.6358,-.0001;4.9101,11.3435,-.0002;7.3689,8.4993,.0014;6.1328,9.2125,.0014;6.1314,10.6416,.0015;7.3692,11.3518,.001;9.8169,8.513,.0013;8.6014,9.2143,.0005;8.6024,10.6396,.0006;9.8247,11.3434,-.0001;12.285,8.5115,.0003;11.0535,9.2253,.0012;11.0524,10.6359,-.0002;12.2795,11.3433,-.0005;14.7388,8.4999,.0012;13.5027,9.2093,.0015;13.4983,10.6444,.0023;14.7402,11.3526,.0014;17.1879,8.5148,.0019;15.9699,9.2138,.0004;15.9719,10.6392,.0005;17.1943,11.343,-.0003;19.6557,8.5116,.0006;18.4227,9.2227,.0006;18.4226,10.6356,0;19.6502,11.3434,-.0001;-.0022,12.7629,-.0003;-1.2312,13.4711,-.0001;-1.2324,14.8834,.0028;-.0002,15.5934,.0034;2.4539,12.7554,.0024;1.2195,13.4664,.0026;1.2209,14.8922,.0019;2.4541,15.6054,.0034;4.9111,12.7625,-.0002;3.6895,13.4657,.0029;3.6897,14.8934,.0034;4.907,15.5942,.0014;7.3673,12.7628,-.0001;6.1395,13.471,.0001;6.1394,14.8844,.0011;7.3724,15.5928,.0027;9.8232,12.755,.0028;8.5898,13.4669,.0021;8.5894,14.8928,.0026;9.8232,15.6049,.0031;12.2808,12.7624,-.0004;11.0587,13.4656,.0032;11.0582,14.8936,.0033;12.2764,15.5928,.0027;14.7365,12.763,-.0005;13.5086,13.4711,0;13.509,14.8841,.0015;14.7411,15.5949,.0013;17.194,12.7557,.0027;15.9597,13.4661,.0026;15.9586,14.8932,.0032;17.1941,15.6056,.0031;19.6508,12.7623,-.0004;18.4288,13.4662,.0028;18.4298,14.8934,.0033;19.6477,15.5958,.001;.0024,17.0211,.0058;-1.2334,17.7306,.0044;-1.2308,19.1438,-.0003;-.0022,19.8513,0;2.454,17.017,-.0008;1.2272,17.7249,-.0013;1.2254,19.1434,0;2.4539,19.8508,-.0004;4.9031,17.0188,.0041;3.6825,17.7247,-.0004;3.6828,19.1441,-.0001;4.9109,19.8511,0;7.3756,17.018,.0046;6.138,17.7338,.0064;6.1398,19.1447,-.0014;7.3678,19.8509,0;9.8242,17.0168,-.0007;8.5965,17.7252,-.001;8.5956,19.1437,-.0001;9.8235,19.851,-.0003;12.273,17.0185,.0047;11.0514,17.7253,-.001;11.0527,19.1439,-.0001;12.2803,19.8511,-.0001;14.7444,17.019,.0037;13.5116,17.7318,.0053;13.5086,19.1446,-.001;14.7376,19.8507,0;17.1938,17.0169,-.0007;15.9657,17.7244,-.0002;15.9652,19.1438,-.0001;17.1932,19.8511,-.0008;19.6461,17.019,.0019;18.4228,17.7243,.0003;18.4228,19.1444,.0001;19.6505,19.8512,-.0001;-.9701,16.3846,-.5882;6.191,16.5369,-.4406;13.4071,16.493,-.4788;2.4718,14.2153,-.3286;9.8936,14.1956,-.3447;17.185,14.2142,-.3267;.1472,9.9107,-.1132;7.267,9.8835,-.1167;14.5481,9.9607,-.1056;3.7307,7.7653,-.1157;10.951,7.8126,-.1085;18.3073,7.6207,-.1403;-1.3442,3.2804,-.1532;6.0641,3.3216,-.1464;13.4797,3.4393,-.127;2.3318,1.2681,-.1348;9.754,1.2742,-.1336;17.094,1.2087,-.1446;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="2">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.212150805673e-3" y3="-9.054807394719e-5" z3="-4.611765326560e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231680158267e0" y3="7.089903686794e-1" z3="-7.810538681924e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223079530760e0" y3="2.110158016397e0" z3="3.310178587529e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.787058421441e-3" y3="2.833097852230e0" z3="1.511014902937e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458179080000e0" y3="-1.099350852883e-2" z3="2.301981654038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212970270434e0" y3="7.040482193251e-1" z3="2.600805836350e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221148945263e0" y3="2.132083620394e0" z3="1.347681954225e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454866227232e0" y3="2.842537530155e0" z3="6.351904793702e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911329845176e0" y3="1.858417563588e-4" z3="9.644660037552e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691131135297e0" y3="7.049466701636e-1" z3="1.181043023702e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687369707260e0" y3="2.129531906970e0" z3="-1.082957258820e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898838314157e0" y3="2.835254882402e0" z3="2.333756760124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367838680852e0" y3="7.519483167703e-5" z3="-2.270632850274e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138878510135e0" y3="7.083876906994e-1" z3="-9.037366853801e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144373423433e0" y3="2.112339918111e0" z3="3.130016059518e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374701324723e0" y3="2.833393704067e0" z3="1.639802776558e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827183399886e0" y3="-1.127312274305e-2" z3="2.226912560644e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584346982963e0" y3="7.053131566675e-1" z3="2.140148088704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591027786710e0" y3="2.131213131712e0" z3="1.034077404578e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824294172293e0" y3="2.842618173296e0" z3="6.095020229446e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228082972947e1" y3="2.009864541809e-4" z3="-1.058006339834e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106125578525e1" y3="7.046685190160e-1" z3="1.435807542454e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105681640833e1" y3="2.130238975002e0" z3="3.826159254144e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227154618107e1" y3="2.832979392613e0" z3="1.707832224171e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473743944600e1" y3="-2.293804393689e-4" z3="-5.559272136177e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350884442234e1" y3="7.082145709657e-1" z3="-5.677419116417e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350997075766e1" y3="2.116891026256e0" z3="2.081202124433e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474346264320e1" y3="2.833104852503e0" z3="1.317456665604e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719956595710e1" y3="-1.345116623381e-2" z3="2.938049643870e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595196696588e1" y3="7.068285251391e-1" z3="2.680578995681e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596052275419e1" y3="2.132077298301e0" z3="1.236033888782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719398443696e1" y3="2.841842279678e0" z3="6.030005034910e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965103742529e1" y3="6.229321202803e-5" z3="3.336098691056e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843229839775e1" y3="7.048454392260e-1" z3="1.630055335909e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842746770262e1" y3="2.129253197117e0" z3="-1.985285860300e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963530137594e1" y3="2.836483846157e0" z3="2.623259930640e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.081219126443e-3" y3="4.257933279812e0" z3="3.559401524575e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230666030122e0" y3="4.967102022798e0" z3="3.085355931676e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230504420820e0" y3="6.381189202779e0" z3="4.182470766105e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.013382937212e-3" y3="7.089114451102e0" z3="-2.916827033989e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453944517564e0" y3="4.254778021297e0" z3="5.960000628171e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225897920317e0" y3="4.962376033537e0" z3="9.123093727016e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225317330642e0" y3="6.381388025532e0" z3="-2.278341875744e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446449992507e0" y3="7.085174119855e0" z3="1.051487090251e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903805163554e0" y3="4.260827947609e0" z3="1.218272359117e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682240361736e0" y3="4.961847506493e0" z3="-1.474498217528e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681689030017e0" y3="6.372436600071e0" z3="1.159499767322e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919673625559e0" y3="7.084676151539e0" z3="1.452553250815e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373016038849e0" y3="4.258450534390e0" z3="5.462163415216e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139412011848e0" y3="4.967859075493e0" z3="3.957636883970e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140101048919e0" y3="6.381247760164e0" z3="2.612338831762e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367684003968e0" y3="7.089217234043e0" z3="-2.660099731831e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823881991638e0" y3="4.254603335667e0" z3="-6.781857610719e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596033825066e0" y3="4.962488729394e0" z3="1.070674313788e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595051512127e0" y3="6.381357985754e0" z3="-1.570304176272e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815645797964e0" y3="7.083188997072e0" z3="1.403784782849e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227309456209e1" y3="4.259916605173e0" z3="1.130773131282e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105137819085e1" y3="4.962135531691e0" z3="-1.112701650755e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105355768941e1" y3="6.372830434307e0" z3="9.990298492852e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228704011227e1" y3="7.085390242637e0" z3="7.377077180770e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474408847370e1" y3="4.258982806394e0" z3="8.982399189564e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350869407715e1" y3="4.969563211044e0" z3="7.639795302976e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350936583370e1" y3="6.381674636054e0" z3="4.959388949552e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473736889266e1" y3="7.089401379963e0" z3="-4.364403130670e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719357059465e1" y3="4.254457092686e0" z3="3.373080934196e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596588498284e1" y3="4.962486135922e0" z3="-3.667504575436e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596537891567e1" y3="6.380905673771e0" z3="-8.418395240141e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718113472105e1" y3="7.086071064870e0" z3="2.821262034177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964356004011e1" y3="4.261173414740e0" z3="1.512929927498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842126791571e1" y3="4.962480523398e0" z3="-5.639211494981e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842665871744e1" y3="6.369297096294e0" z3="2.751862932002e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965951432715e1" y3="7.086643565882e0" z3="1.815535844201e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.966197459292e-3" y3="8.499637710949e0" z3="1.255971885225e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236996880818e0" y3="9.213789852702e0" z3="8.255068705176e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237480365725e0" y3="1.063920786370e1" z3="6.338232478105e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.335752181964e-3" y3="1.135165640644e1" z3="1.148004415313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449573432388e0" y3="8.511412666302e0" z3="4.027373436633e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233066713742e0" y3="9.210745242521e0" z3="1.739321229190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234525084733e0" y3="1.064253111262e1" z3="1.851106528791e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455008132903e0" y3="1.134312925957e1" z3="-7.688987046322e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916330361252e0" y3="8.512173794081e0" z3="7.576868243623e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682356491848e0" y3="9.224698715817e0" z3="1.008225804241e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682832961782e0" y3="1.063579510466e1" z3="-1.221205098102e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910076747026e0" y3="1.134352909108e1" z3="-2.226354846962e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368928703154e0" y3="8.499266446371e0" z3="1.409157250113e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132842759820e0" y3="9.212539635575e0" z3="1.396022043543e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131357812497e0" y3="1.064163484103e1" z3="1.471230758722e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369239221564e0" y3="1.135175508310e1" z3="9.774273490200e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816900010631e0" y3="8.513004612045e0" z3="1.260002048658e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601406610071e0" y3="9.214262447610e0" z3="4.693328088684e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602350769030e0" y3="1.063963781966e1" z3="6.320304924160e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824667917226e0" y3="1.134341865535e1" z3="-1.324025917927e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228501160211e1" y3="8.511510356946e0" z3="3.036355015522e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105352143194e1" y3="9.225284742852e0" z3="1.228946707184e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105235685146e1" y3="1.063586469179e1" z3="-2.230180019932e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227948990745e1" y3="1.134330347864e1" z3="-5.488061969980e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473881155345e1" y3="8.499885139412e0" z3="1.203789567577e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350266978431e1" y3="9.209305124461e0" z3="1.514472878707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349825286104e1" y3="1.064437831311e1" z3="2.295057519903e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474016151528e1" y3="1.135261504599e1" z3="1.410475739432e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718794942133e1" y3="8.514762093896e0" z3="1.867204028968e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596988538639e1" y3="9.213832763601e0" z3="3.897484850401e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597185946704e1" y3="1.063916606198e1" z3="5.123300483098e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719427659349e1" y3="1.134298931093e1" z3="-2.891582462351e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965568045376e1" y3="8.511611975544e0" z3="6.016452020823e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842273137205e1" y3="9.222669100290e0" z3="6.362053544847e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842258697019e1" y3="1.063563867909e1" z3="-3.609662264150e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965022094375e1" y3="1.134343564407e1" z3="-7.921397831200e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.166241491460e-3" y3="1.276292154612e1" z3="-2.858956181364e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231165539205e0" y3="1.347106274600e1" z3="-5.141456114366e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232444301469e0" y3="1.488336468367e1" z3="2.825661336877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.882512338881e-4" y3="1.559335788719e1" z3="3.394716387871e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453945012236e0" y3="1.275537470453e1" z3="2.356750811187e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219472135903e0" y3="1.346641769194e1" z3="2.578742019536e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220895759525e0" y3="1.489215621834e1" z3="1.924450119812e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454116500575e0" y3="1.560535222892e1" z3="3.390895859143e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911095391585e0" y3="1.276247873707e1" z3="-2.424528766881e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689546113083e0" y3="1.346568585427e1" z3="2.852075374042e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689692304364e0" y3="1.489338585900e1" z3="3.353172813676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907012137392e0" y3="1.559421276322e1" z3="1.426079533942e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367331690514e0" y3="1.276283242068e1" z3="-1.091102228459e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139483563672e0" y3="1.347103222604e1" z3="6.839224170955e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139410270678e0" y3="1.488437803959e1" z3="1.084696203861e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372354949581e0" y3="1.559282093421e1" z3="2.713210916914e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823181803288e0" y3="1.275497127519e1" z3="2.763031547927e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589795658121e0" y3="1.346688961832e1" z3="2.086659444725e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589353686466e0" y3="1.489275299931e1" z3="2.631817209313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823230851865e0" y3="1.560493363890e1" z3="3.141455041622e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228084770414e1" y3="1.276242820785e1" z3="-4.150367628923e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105874773670e1" y3="1.346556972067e1" z3="3.160389907078e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105823639451e1" y3="1.489355252625e1" z3="3.317922544485e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227636877076e1" y3="1.559275686868e1" z3="2.671537653095e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473647595850e1" y3="1.276299968854e1" z3="-5.490446471896e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350858689933e1" y3="1.347106217011e1" z3="3.273717702034e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350896174702e1" y3="1.488407653607e1" z3="1.450558325299e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474109410412e1" y3="1.559490318257e1" z3="1.294084229421e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719403806745e1" y3="1.275570346667e1" z3="2.668386727485e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595967540893e1" y3="1.346610313616e1" z3="2.617588287818e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595860826422e1" y3="1.489324236924e1" z3="3.197941181264e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719412480649e1" y3="1.560556623474e1" z3="3.098022872739e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965082762637e1" y3="1.276234300627e1" z3="-4.165973067746e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842881488232e1" y3="1.346622067803e1" z3="2.781129658769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842976756584e1" y3="1.489335676173e1" z3="3.276962262877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964767803841e1" y3="1.559575878700e1" z3="9.893860991275e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.419783114410e-3" y3="1.702111708176e1" z3="5.784705428838e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233379163613e0" y3="1.773059577952e1" z3="4.383692901840e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230773465429e0" y3="1.914377423025e1" z3="-3.292968643916e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.176647649119e-3" y3="1.985127940066e1" z3="1.516648583100e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453968512317e0" y3="1.701698818378e1" z3="-7.907773515121e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227187011130e0" y3="1.772485395273e1" z3="-1.275844711552e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225411285216e0" y3="1.914342821159e1" z3="-2.862540599292e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453877232147e0" y3="1.985083118062e1" z3="-4.176155223666e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903135573930e0" y3="1.701875374045e1" z3="4.099894282475e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682526813759e0" y3="1.772471279680e1" z3="-3.639797355936e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682816418357e0" y3="1.914414624824e1" z3="-8.103202237666e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910914591583e0" y3="1.985109604853e1" z3="-1.173753796610e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375622084772e0" y3="1.701800606580e1" z3="4.609942176737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137978010997e0" y3="1.773376394567e1" z3="6.384283206911e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139768802057e0" y3="1.914466053671e1" z3="-1.364746720913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367829417047e0" y3="1.985092942243e1" z3="-3.805193536940e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824221049778e0" y3="1.701680875806e1" z3="-6.636108911504e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596458410172e0" y3="1.772517155695e1" z3="-1.003397007864e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595613865547e0" y3="1.914368297109e1" z3="-1.265390254655e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823458734008e0" y3="1.985097795063e1" z3="-2.992843401826e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227303579387e1" y3="1.701849948400e1" z3="4.715148827952e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105144760421e1" y3="1.772527300998e1" z3="-1.028979691814e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105267132127e1" y3="1.914391118278e1" z3="-6.877747431430e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228031076069e1" y3="1.985113460319e1" z3="-1.026743984757e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474435863906e1" y3="1.701899323026e1" z3="3.736315209862e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351159561645e1" y3="1.773180947885e1" z3="5.301084483208e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350864835989e1" y3="1.914458531028e1" z3="-1.047154820737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473759141435e1" y3="1.985074341741e1" z3="-2.219163919516e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719380621093e1" y3="1.701686026344e1" z3="-7.388870085516e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596568929839e1" y3="1.772441804926e1" z3="-2.250620739205e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596522871053e1" y3="1.914383550858e1" z3="-8.858656618573e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719315317987e1" y3="1.985106354701e1" z3="-8.101942399848e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964608351092e1" y3="1.701902966413e1" z3="1.910789080263e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842280202914e1" y3="1.772426992047e1" z3="2.754354177190e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842281192974e1" y3="1.914437282952e1" z3="5.198885307814e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965045357831e1" y3="1.985117072255e1" z3="-1.258005027660e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.700653699184e-1" y3="1.638457404899e1" z3="-5.882474572679e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.190958090482e0" y3="1.653689102912e1" z3="-4.406172167601e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340710075489e1" y3="1.649302824198e1" z3="-4.787746693479e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.471774222286e0" y3="1.421527866960e1" z3="-3.286467309410e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.893636273878e0" y3="1.419558231510e1" z3="-3.447417822630e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718496806800e1" y3="1.421419195659e1" z3="-3.267218311254e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.472497993588e-1" y3="9.910691105883e0" z3="-1.132479219628e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.267012149564e0" y3="9.883507789764e0" z3="-1.167055828348e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.454813834401e1" y3="9.960743942325e0" z3="-1.055900160628e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.730745839337e0" y3="7.765334757975e0" z3="-1.156983740851e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095099078037e1" y3="7.812617236038e0" z3="-1.084592391102e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830733136767e1" y3="7.620696255965e0" z3="-1.402703478312e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.344222434281e0" y3="3.280384719675e0" z3="-1.532223024963e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.064109392600e0" y3="3.321578469249e0" z3="-1.463586941919e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347967462624e1" y3="3.439298726453e0" z3="-1.270349149347e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.331827426840e0" y3="1.268091970769e0" z3="-1.347697302689e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.754012926794e0" y3="1.274174315508e0" z3="-1.335866704749e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709396454719e1" y3="1.208662898138e0" z3="-1.445719290988e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0022,-.0001,-.0005;-1.2317,.709,-.0008;-1.2231,2.1102,.0033;.0048,2.8331,.0015;2.4582,-.011,.0023;1.213,.704,.0026;1.2211,2.1321,.0013;2.4549,2.8425,.0006;4.9113,.0002,.0001;3.6911,.7049,.0012;3.6874,2.1295,0;4.8988,2.8353,.0023;7.3678,.0001,-.0002;6.1389,.7084,-.0009;6.1444,2.1123,.0031;7.3747,2.8334,.0016;9.8272,-.0113,.0022;8.5843,.7053,.0021;8.591,2.1312,.001;9.8243,2.8426,.0006;12.2808,.0002,0;11.0613,.7047,.0014;11.0568,2.1302,.0004;12.2715,2.833,.0017;14.7374,-.0002,-.0006;13.5088,.7082,-.0006;13.51,2.1169,.0021;14.7435,2.8331,.0013;17.1996,-.0135,.0029;15.952,.7068,.0027;15.9605,2.1321,.0012;17.194,2.8418,.0006;19.651,.0001,0;18.4323,.7048,.0016;18.4275,2.1293,-.0002;19.6353,2.8365,.0026;.0021,4.2579,.0004;-1.2307,4.9671,.0003;-1.2305,6.3812,0;-.002,7.0891,-.0003;2.4539,4.2548,.0001;1.2259,4.9624,.0001;1.2253,6.3814,0;2.4464,7.0852,.0011;4.9038,4.2608,.0012;3.6822,4.9618,-.0001;3.6817,6.3724,.0012;4.9197,7.0847,.0015;7.373,4.2585,.0005;6.1394,4.9679,.0004;6.1401,6.3812,0;7.3677,7.0892,-.0003;9.8239,4.2546,0;8.596,4.9625,.0001;8.5951,6.3814,-.0002;9.8156,7.0832,.0014;12.2731,4.2599,.0011;11.0514,4.9621,-.0001;11.0536,6.3728,.001;12.287,7.0854,.0007;14.7441,4.259,.0009;13.5087,4.9696,.0008;13.5094,6.3817,0;14.7374,7.0894,0;17.1936,4.2545,0;15.9659,4.9625,0;15.9654,6.3809,-.0008;17.1811,7.0861,.0028;19.6436,4.2612,.0015;18.4213,4.9625,-.0006;18.4267,6.3693,.0028;19.6595,7.0866,.0018;-.004,8.4996,.0013;-1.237,9.2138,.0008;-1.2375,10.6392,.0006;-.0043,11.3517,.0011;2.4496,8.5114,.0004;1.2331,9.2107,.0017;1.2345,10.6425,.0019;2.455,11.3431,-.0008;4.9163,8.5122,.0008;3.6824,9.2247,.001;3.6828,10.6358,-.0001;4.9101,11.3435,-.0002;7.3689,8.4993,.0014;6.1328,9.2125,.0014;6.1314,10.6416,.0015;7.3692,11.3518,.001;9.8169,8.513,.0013;8.6014,9.2143,.0005;8.6024,10.6396,.0006;9.8247,11.3434,-.0001;12.285,8.5115,.0003;11.0535,9.2253,.0012;11.0524,10.6359,-.0002;12.2795,11.3433,-.0005;14.7388,8.4999,.0012;13.5027,9.2093,.0015;13.4983,10.6444,.0023;14.7402,11.3526,.0014;17.1879,8.5148,.0019;15.9699,9.2138,.0004;15.9719,10.6392,.0005;17.1943,11.343,-.0003;19.6557,8.5116,.0006;18.4227,9.2227,.0006;18.4226,10.6356,0;19.6502,11.3434,-.0001;-.0022,12.7629,-.0003;-1.2312,13.4711,-.0001;-1.2324,14.8834,.0028;-.0002,15.5934,.0034;2.4539,12.7554,.0024;1.2195,13.4664,.0026;1.2209,14.8922,.0019;2.4541,15.6054,.0034;4.9111,12.7625,-.0002;3.6895,13.4657,.0029;3.6897,14.8934,.0034;4.907,15.5942,.0014;7.3673,12.7628,-.0001;6.1395,13.471,.0001;6.1394,14.8844,.0011;7.3724,15.5928,.0027;9.8232,12.755,.0028;8.5898,13.4669,.0021;8.5894,14.8928,.0026;9.8232,15.6049,.0031;12.2808,12.7624,-.0004;11.0587,13.4656,.0032;11.0582,14.8936,.0033;12.2764,15.5928,.0027;14.7365,12.763,-.0005;13.5086,13.4711,0;13.509,14.8841,.0015;14.7411,15.5949,.0013;17.194,12.7557,.0027;15.9597,13.4661,.0026;15.9586,14.8932,.0032;17.1941,15.6056,.0031;19.6508,12.7623,-.0004;18.4288,13.4662,.0028;18.4298,14.8934,.0033;19.6477,15.5958,.001;.0024,17.0211,.0058;-1.2334,17.7306,.0044;-1.2308,19.1438,-.0003;-.0022,19.8513,0;2.454,17.017,-.0008;1.2272,17.7249,-.0013;1.2254,19.1434,0;2.4539,19.8508,-.0004;4.9031,17.0188,.0041;3.6825,17.7247,-.0004;3.6828,19.1441,-.0001;4.9109,19.8511,0;7.3756,17.018,.0046;6.138,17.7338,.0064;6.1398,19.1447,-.0014;7.3678,19.8509,0;9.8242,17.0168,-.0007;8.5965,17.7252,-.001;8.5956,19.1437,-.0001;9.8235,19.851,-.0003;12.273,17.0185,.0047;11.0514,17.7253,-.001;11.0527,19.1439,-.0001;12.2803,19.8511,-.0001;14.7444,17.019,.0037;13.5116,17.7318,.0053;13.5086,19.1446,-.001;14.7376,19.8507,0;17.1938,17.0169,-.0007;15.9657,17.7244,-.0002;15.9652,19.1438,-.0001;17.1932,19.8511,-.0008;19.6461,17.019,.0019;18.4228,17.7243,.0003;18.4228,19.1444,.0001;19.6505,19.8512,-.0001;-.9701,16.3846,-.5882;6.191,16.5369,-.4406;13.4071,16.493,-.4788;2.4718,14.2153,-.3286;9.8936,14.1956,-.3447;17.185,14.2142,-.3267;.1472,9.9107,-.1132;7.267,9.8835,-.1167;14.5481,9.9607,-.1056;3.7307,7.7653,-.1157;10.951,7.8126,-.1085;18.3073,7.6207,-.1403;-1.3442,3.2804,-.1532;6.0641,3.3216,-.1464;13.4797,3.4393,-.127;2.3318,1.2681,-.1348;9.754,1.2742,-.1336;17.094,1.2087,-.1446;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.7568566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35432.0720140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5354321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35452.9488176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35447.9226470</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.2917339</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.6419144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35436.3094260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5055458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5769789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35438.6849426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4871890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5655140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35441.1052005</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4811862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5682909</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35444.1531310</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4960563</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5504791</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35447.2020582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4889826</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5474527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.0394915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4931656</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5444614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.1729665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4934407</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5448420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.3754514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4947609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5444562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.3599231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4940297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5428514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.6627550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4948664</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5429434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.7344423</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4954811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5425606</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.7962080</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4950886</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5426865</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.8342089</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4951922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5422194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.8600305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4949627</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5423698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.8560406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4949573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5424150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.8241001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4948464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5422483</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.8265609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4949236</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5423675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.8038555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4949863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5422651</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.7844392</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4949168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5422458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.7588660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4950151</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5423444</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.7368212</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4950029</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5421904</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.7092778</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4950418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5422393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.6916581</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4949774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.5423540</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.6848385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4950189</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35448.548720</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.735657769694e-1 -1.169791027719e0 -6.993509260884e-1 -1.141050963112e0 4.150423229792e-1 -1.069926911321e0 9.910760460184e0 -1.984053723456e1 4.255971307450e0 9.158500849716e0 -2.844866551905e0 2.132207748033e0 4.638712411584e0 -1.403118631312e1 3.246136510611e0 -1.523503889598e1 -5.043231493288e0 3.617168926516e0 -5.613197777586e0 5.487625474456e0 1.997262898294e0 9.039367491944e-1 9.133934294952e0 9.327688254826e-1 6.623731212603e-1 -9.308436621933e-1 6.684392557003e-2 1.060050022190e1 -4.369630208440e0 1.685211203994e0 5.955047970874e0 2.112863317625e0 5.897067704728e-2 -1.436271786979e1 5.186017194201e-1 3.187975743263e0 -1.635209727538e-1 -8.734658295180e-1 -3.550603216242e-1 -8.062354604542e-1 -1.970981507641e-1 -1.257128162180e0 6.209139241647e0 -1.805615152423e1 4.226002825958e0 8.694659445023e0 -2.344968965456e0 2.304764161178e0 3.854962271756e0 -1.442446897330e1 3.113863701397e0 -1.385308260979e1 
-3.687907799202e0 3.004136005704e0 -5.798818000563e0 4.400797680854e0 1.526888145801e0 4.149394967063e-1 9.183594919233e0 8.932171611688e-1 9.032772972505e-1 -8.225506548369e-1 -6.110431523111e-2 1.123246996704e1 -4.792634072861e0 2.032814069520e0 5.664220246864e0 3.091175217293e0 5.748962801301e-1 -1.067627277326e1 -2.695584519411e0 2.409183694085e0 -6.625515877359e-2 -1.390453948525e0 -8.172669559126e-1 -8.578998344366e-2 -2.768839333742e-1 -8.103490503613e-1 1.297578097603e0 -1.340372164745e1 2.952264074953e0 7.593369707536e0 -2.492820128251e0 1.861490516055e0 7.134235248995e0 -1.642659215845e1 3.953738508598e0 -1.617683498562e1 -1.367289924469e0 3.672300818028e0 -6.010301478692e0 5.432920477449e0 1.794500709402e0 1.507550965385e-1 8.286363146638e0 8.844754606803e-1 5.220776505063e-1 -9.916463593776e-1 3.494786852477e-3 1.240940714115e1 -4.620759448775e0 2.277754946194e0 6.308200352328e0 1.834108100829e0 -1.881130578552e-1 -1.795176158692e1 2.331736193786e0 3.480352155899e0 5.694825230862e0 
4.110598222745e0 5.301845917528e-1 2.684871783012e-1 6.055589731579e0 4.813878866944e-1 5.594400517452e-1 -5.571293483428e-1 1.626280681052e-2 3.950018452065e-1 -4.605102268723e-1 -4.221030160595e-1 -3.891436239546e-1 3.031128166237e-1 5.541354008217e-2 3.192303283283e-1 2.013959772371e-1 1.143871550704e-1 -8.114894360922e-1 -6.495159423815e-1 -3.378401020889e-2 -9.889318663461e0 -5.349971179078e0 1.513264293034e0 -8.903511724366e0 7.722080948159e0 1.782453917430e0 -5.656971657647e-1 -4.485219676924e-1 -2.494310684846e-1 -1.255648259203e0 -1.144912289481e1 1.642686460192e0 1.081496461964e1 -5.796599667256e0 2.063553951083e0 6.634504197063e0 4.743288993072e0 7.939960591152e-1 -1.101050832255e-1 6.949737645046e0 6.094950144116e-1 8.900153560597e-1 -5.826195956472e-1 8.045424652082e-3 -8.496853181631e-2 -3.458312280451e-1 -4.276532980856e-1 -2.118303933752e-1 1.282004838562e-1 -3.191882768694e-2 4.857566865673e-1 3.479559234162e-1 1.359314530378e-1 -1.038951976281e0 -6.573456821782e-1 -2.449510853126e-1 
-1.042456814096e1 -7.705529988087e0 2.014725322448e0 -8.896253056074e0 6.565401667585e0 1.600295880257e0 -1.177211276722e0 -2.408023561794e-1 -1.805840220180e-1 1.636584612677e0 -1.095721871590e1 1.464640169591e0 8.401740732356e0 -4.927019895616e0 1.067168121084e0 8.499574635370e0 5.325030141794e0 1.286381133581e0 -2.773184188563e-1 9.074612476100e0 1.094802066365e0 7.520698854926e-1 -3.637990527706e-2 4.125645714682e-2 8.223409412718e-2 -2.456173302561e-2 -7.133772267513e-2 -4.587008266663e-1 -1.815486377648e-1 -1.517480494503e-2 7.850493606043e-1 3.612664471485e-1 -7.233322419182e-2 -2.299145997471e-1 -1.304669960721e0 -1.164260759136e0 -1.549190604833e1 -3.370414108940e0 3.865256651862e0 -8.907965935009e0 8.240022404091e0 2.164910878869e0 -1.580641635188e0 1.403768426143e-1 -8.121055316016e-1 5.472981609584e0 -1.465938219741e1 3.742875531151e0 1.102304098421e1 -3.397631725394e0 2.555610498626e0 -2.082225882069e0 -1.173732975504e1 1.815257179223e0 -7.597942067757e0 -3.140999325095e0 1.172220554926e0 
-8.297676923757e0 4.409858540710e0 9.505336537804e-1 -2.460954483604e0 1.031500649947e1 1.664218892630e0 -5.971437145636e0 3.381354685393e0 6.152697049891e-1 8.627006571950e0 -6.781754458200e0 2.443258565752e0 1.050107887993e1 8.447265408643e0 2.628932266676e0 1.080034121858e0 -2.163960884801e-1 -1.107417400036e0 6.642074861223e0 4.165794424678e0 1.099606308445e0 -3.116790307869e-1 1.095105950751e1 1.458751111508e0 2.339404692105e-1 2.119911458702e-1 -2.009064190992e-1 -1.177878862451e0 5.791926168562e-1 -3.145768261364e-1 1.414304413333e0 -1.211346579359e1 2.018745508979e0 -8.248721460415e0 -4.643889774611e0 1.985753678450e0 -1.013314207705e1 7.553917632535e0 2.078848369785e0 1.750041078534e0 1.046707285697e1 1.388024473129e0 -8.864026727592e0 5.346336351007e0 1.825273452951e0 6.922237314345e0 -2.390782055767e0 7.072636338405e-1 8.018002052332e0 5.063266190434e0 9.078516100279e-1 8.248738832071e-1 6.522423566642e-2 -1.899554019952e-1 5.801909349211e0 3.264267669394e0 4.560836129209e-1 1.574727901613e0 
1.156902893096e1 1.782420500771e0 1.110619145248e-1 4.163614427837e-1 -3.505191934234e-1 -1.258525899296e0 2.317179789913e-1 -7.836651314023e-1 1.839785293767e0 -1.162250665013e1 1.746857188142e0 -7.437805564395e0 -8.530120173417e0 2.118286161746e0 -1.261580725335e1 1.058714641390e1 3.184960170519e0 3.468861552034e0 1.154386267174e1 2.019715792207e0 -7.582034419486e0 7.563977175894e0 2.621943549780e0 5.273714342713e0 -2.843250257275e0 5.375546162447e-1 7.881609139261e0 4.337888384260e0 7.541388909750e-1 5.202801099657e-1 -4.003793966309e-1 -4.075053716544e-1 6.027590817516e0 3.465599254542e0 8.722190706823e-1 4.111385521842e-1 8.397334960611e0 9.534460694259e-1 3.089689476059e-1 1.412672733785e-1 -3.504006344540e-2 -6.364472496026e-1 3.904592104398e-1 -1.274054650149e-1 8.874557947784e-2 3.933976872820e-1 -4.396325646077e-1 -3.287467881524e-1 8.076584156677e-1 -8.160561461166e-2 -1.957166802458e0 -7.872237771276e0 3.801116694981e0 2.247550254762e0 -4.583058118754e0 4.368648716157e0 -4.893576933536e-1 
-8.886781141406e0 3.233581804812e0 -7.764607357463e0 -4.877729011955e0 3.561560438370e0 -5.962363663437e0 2.892981594021e0 2.670629201407e0 -1.835594683819e-1 9.900932241360e0 4.618033608759e0 3.814793825594e-1 -4.243362511750e-1 -3.502929866478e-1 8.576160988950e0 -5.597549486378e0 3.883285787834e0 8.630639226430e0 4.307035182446e0 4.562630543569e0 -4.636836453535e0 -3.630950829087e0 1.965150864376e0 -6.498256189011e-1 3.719661708404e-1 -1.848673978960e-1 3.547394560952e-2 7.744816564373e-1 8.393401647108e-2 -8.996833634814e-3 -6.580079900092e0 1.504004444967e0 5.595324788803e0 -5.581552759438e0 3.720535047292e0 -1.049286027163e0 -9.459450625371e0 3.787383396582e0 -7.222473066535e0 -4.260232227074e0 2.836655618604e0 -7.805055018355e0 3.691451272019e0 3.632805525901e0 -1.020850632767e0 9.338017363432e0 4.270963580728e0 8.723525450000e-1 -4.616896169830e-1 -5.777180643327e-1 8.022804397029e0 -5.910154572761e0 4.274398249036e0 7.328399293679e0 4.628465901053e0 4.529568963010e0 -4.600533936956e0 
-5.516512813598e0 3.624804853531e0 -1.132371095687e0 4.255994994950e-1 -8.164299899459e-1 -2.869398509466e-1 8.233518522533e-1 3.497436583857e-2 2.378952187676e-1 -6.952993693403e0 1.980033617595e0 4.551337886149e0 -2.740852271001e0 1.760761112449e0 1.224876974118e-1 -8.580687242778e0 3.654318718684e0 -7.044937764376e0 -5.163867414598e0 3.587933011598e0 -8.311217005487e0 4.305124622857e0 4.392081315813e0 2.182258921106e-1 1.014824872879e1 4.201903927120e0 4.222362359547e-1 -5.978143166297e-1 -5.763369082230e-1 8.008806818269e0 -4.987717787607e0 3.799799508066e0 9.117971067936e0 4.398647530963e0 4.475412228959e0 -3.440742329451e0 -1.741110254109e0 1.345208293295e0 5.282109257989e0 5.344643281628e0 7.386199311899e0 -3.134740394568e0 7.757982501703e0 5.805315031560e0 -5.602964228837e-2 3.402871884766e-1 -3.965926779350e-1 2.466586331020e-1 2.569070569224e-1 1.577408094614e-2 -4.637147694494e-1 4.980777166485e-1 -1.106319963305e0 1.817575911583e0 9.189814725312e-1 -1.666195116620e0 -6.254419260572e-1 
-4.222172832147e-1 -5.592228873758e-2 -6.054437748740e-1 -9.026156675036e-1 -5.833549059819e-1 -9.513462947258e0 2.392612500748e0 5.524663085509e0 -3.048269348714e-1 6.160958796755e-1 -4.856650072258e-1 2.969536848519e-1 2.458723308310e-1 -1.104031874319e-1 -1.099729329399e-1 -1.191537366417e-1 -1.315924445748e-2 9.226452351751e0 1.457554651842e0 6.041165839084e0 -2.057605387829e0 1.076624721171e1 8.260850662270e0 3.108680660985e-1 1.558542319344e0 -1.786204665728e0 2.203864668644e-2 -2.086681537826e-1 -7.500533929687e-2 9.013009488595e-2 3.380688478759e-1 -9.283988482131e-1 8.894621654333e-1 1.228629491279e0 -1.356684311078e0 -3.240435446915e-1 -1.407783099731e-1 -1.813071596611e-1 -8.253788429376e-1 -7.885884800488e-1 -4.137897249014e-1 -8.593550542678e0 1.989557303749e0 6.203328947184e0 -1.181731043210e0 1.318532892970e0 -1.370953694350e0 5.803616463919e-1 -4.864802363640e-2 -1.022408705281e-1 -6.663017737250e-2 -7.457180494453e-2 -1.444341355501e-1 8.644994407986e0 2.873053441838e0 4.994623566225e0 
3.304927238820e0 8.865286300613e0 6.954356288463e0 -4.223247087442e-1 1.368598068256e0 -1.372155532255e0 3.056866874544e-1 -3.877730589530e-1 -4.112723801366e-2 -2.431659350736e-1 3.072163474088e-1 -1.010098118138e0 2.960070993967e-1 3.489166845607e-1 -3.087575923681e-1 -4.607587876075e-1 4.787869161478e-2 -1.300066263206e-1 -1.161418892682e0 -7.540953664639e-1 -1.087054800623e0 -5.554094503763e0 2.800508953374e0 2.557230670739e0 4.710624322485e-1 -1.989335901605e-2 3.577757498870e-1 5.398800931882e-1 4.450992907033e-1 6.768319788059e-2 -3.940332401878e-1 -1.400504242067e-1 -1.733669483271e-1 3.526620972084e0 -1.262080076142e0 -2.369095291460e1 1.091332096944e0 -2.549407980785e-1 -2.431849447394e1 -2.145014898568e0 7.053048118832e-1 -2.361678436856e1 -1.765138848945e0 1.337877710911e0 -1.985579712815e1 1.094941896934e0 1.153203392563e0 -2.025086814046e1 -1.209610088964e0 -1.072178622069e-1 -2.017723351681e1 -1.165576697318e0 -2.058737361315e-1 -9.071369625285e0 1.349712005250e0 -1.842186890889e0 
-8.624967658143e0 3.141113394635e0 -2.241129418600e0 -9.110725573167e0 -8.729112877728e-1 2.785890322459e0 -8.243463849895e0 1.928517729951e0 2.215985851508e0 -8.116417394363e0 7.764018068787e-1 2.452076097686e0 -1.238061865214e1 8.794784537750e-1 4.095559290040e0 -1.184602625509e1 7.157548861363e-1 2.922539004857e0 -1.143667133147e1 2.051259454792e0 -1.419526617942e-1 -9.614986637407e0 2.073653255912e0 5.147930770500e0 -1.041217233460e1 4.129941503916e-2 4.552460961824e0 -1.010700066103e1 -1.006213920392e0 4.916415864088e0 -1.152456613361e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-3.358518885474e-2 -1.466391592551e-1 1.040330129489e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.431849447394e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.447466885849e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.431849447394e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017685823397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633298349207e-1 5.266110690079e-1 4.335089010298e-1 8.171272242581e-1 4.123179007793e-1 5.123475916083e-1 1.913719276083e-1 4.746122910597e-1 4.962981722795e-2 4.243754073816e-2 1.934597217942e-3 4.594000238645e-2 4.651712555396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026627453588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.580919477032e-1 5.244615233078e-1 4.162180786073e-1 8.283989942935e-1 4.354326419817e-1 4.645050652904e-1 1.949036569541e-1 5.148877967539e-1 5.014220758169e-2 4.687941653409e-2 1.738976310299e-3 3.769718948464e-2 5.326995878557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.258142953840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766216776883e-1 5.071979025242e-1 4.230879222008e-1 7.524554481969e-1 3.980016548977e-1 5.065650527269e-1 3.208691183959e-1 5.353199635424e-1 7.075143490238e-2 9.985145497309e-2 9.978597929341e-3 4.759540711763e-2 1.098473187446e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.121514037891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815355439213e-1 5.555694504247e-1 4.250783507578e-1 7.979807162157e-1 3.306482594923e-1 5.270171484439e-1 2.456469748797e-1 4.434954753098e-1 9.948635691262e-2 5.234757486920e-2 1.571686404420e-2 6.039521035069e-2 8.659611226938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.198080561869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704619534363e-1 5.174960481814e-1 3.842241679997e-1 7.925707150038e-1 3.912215843346e-1 5.120072045892e-1 3.029545883124e-1 5.044247085691e-1 6.639011320502e-2 7.912405566588e-2 1.144176147643e-2 5.032914240591e-2 1.154345186891e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.225562271288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707299494281e-1 5.146055605809e-1 3.936998603506e-1 8.048129871564e-1 3.751359216272e-1 5.254871342111e-1 3.240198717358e-1 4.987157595021e-1 9.579696412930e-2 5.919465600735e-2 1.096990638423e-2 7.397213969497e-2 7.842156048019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.138201804664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769630263969e-1 5.514258101683e-1 3.594999025829e-1 7.910874446245e-1 3.912874617707e-1 4.612970971312e-1 2.583411525454e-1 5.391507524685e-1 1.023315385771e-1 5.171947923735e-2 1.478876546211e-2 6.635802484449e-2 7.395134885464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071569696733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642639920320e-1 5.300970731092e-1 3.549622125544e-1 8.217723559956e-1 4.280908903748e-1 5.483932936239e-1 2.153365108684e-1 4.613310252539e-1 5.207117100338e-2 5.314136672660e-2 7.898071476887e-3 3.992880503183e-2 9.428292868194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031197498923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818917472392e-1 5.143187959642e-1 4.437555623875e-1 8.077789331128e-1 4.493360715953e-1 5.044449268849e-1 1.681887708560e-1 4.892737329738e-1 4.647742437785e-2 3.686852363919e-2 2.213353407895e-3 4.108796635868e-2 4.556169012535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107479716826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728857071600e-1 5.318609137762e-1 4.224205314988e-1 8.120707681352e-1 3.488683514283e-1 4.996011161816e-1 2.344560611780e-1 5.011207681004e-1 9.238519695662e-2 4.751660050886e-2 1.216115814472e-2 5.455935749707e-2 7.757318626034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066878810361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697930138392e-1 5.508163774349e-1 4.170151744673e-1 8.076025696089e-1 3.677569679785e-1 4.929333885509e-1 2.089743274842e-1 4.995522018641e-1 8.029343783709e-2 4.693775741723e-2 9.067981103510e-3 5.832472069237e-2 5.781089208328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.216402148012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757575717313e-1 5.176270088315e-1 4.228841735846e-1 7.846698285922e-1 3.665502993206e-1 5.413936290957e-1 2.969575032616e-1 4.769141764090e-1 1.114336682528e-1 5.897549669317e-2 1.172666864432e-2 7.414683809001e-2 7.736528550466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018957955755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676018907764e-1 5.228792518185e-1 4.352086573117e-1 8.089121831476e-1 4.214169175462e-1 5.103530582133e-1 1.851606957436e-1 4.835445302493e-1 4.886192324090e-2 4.050869938816e-2 1.870560161594e-3 4.599885272805e-2 4.664073542938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027386935416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599732389297e-1 5.235542407987e-1 4.154743016683e-1 8.261905918605e-1 4.362362156605e-1 4.694904710422e-1 1.924873260197e-1 5.145931496042e-1 4.960293259354e-2 4.838122260578e-2 1.634225855863e-3 3.706787397202e-2 5.270114480528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.246743640387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725056243865e-1 5.090721861770e-1 4.116152096585e-1 7.740302630945e-1 3.936631491227e-1 5.081275623639e-1 3.211981319077e-1 5.279350270901e-1 7.033738026931e-2 9.315791799155e-2 1.034118890937e-2 4.778765870026e-2 1.069723407162e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.136983444894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816390977860e-1 5.506749177197e-1 4.213471320263e-1 7.894457662666e-1 3.372525895754e-1 5.286067725664e-1 2.526064235113e-1 4.535057794016e-1 1.047347193359e-1 5.401052997276e-2 1.582018184331e-2 6.294389722083e-2 8.439563766773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.204382482067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727975274346e-1 5.155943707282e-1 3.838258987823e-1 7.892030194854e-1 4.001638459295e-1 5.138906721310e-1 2.972189339938e-1 5.104889039561e-1 6.637647856802e-2 7.925462397992e-2 1.148111424455e-2 4.975788170006e-2 1.143292111338e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.201749734538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705254061769e-1 5.164492830242e-1 4.049709931127e-1 8.121054476185e-1 3.651181282315e-1 5.230522843193e-1 3.025232520431e-1 4.937086556346e-1 9.963598531325e-2 5.565283672123e-2 1.154243356861e-2 6.826882038556e-2 7.819620838863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.125222919329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785275392440e-1 5.548495708823e-1 3.754296221456e-1 7.898544980260e-1 3.847374125242e-1 4.696293462557e-1 2.424594561739e-1 5.280835028927e-1 1.027404246582e-1 5.124597282698e-2 1.485869246547e-2 6.306649013819e-2 6.974039109543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075169887799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669070851219e-1 5.316092141898e-1 3.577721351954e-1 8.092973804821e-1 4.327187392814e-1 5.496586330757e-1 2.136559758907e-1 4.635305742760e-1 5.146601066909e-2 5.375348464633e-2 8.254357615121e-3 4.045594797964e-2 9.609034937584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030301175872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801348277113e-1 5.169013438838e-1 4.427730583702e-1 8.033311764587e-1 4.460436773980e-1 5.071258579049e-1 1.687913287202e-1 4.912168917328e-1 4.720598198042e-2 3.745990346252e-2 2.179636874385e-3 4.145847335217e-2 4.567901802302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.128693809281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740430208067e-1 5.308165751442e-1 4.169556545494e-1 8.057236539244e-1 3.561991610941e-1 5.015573761154e-1 2.463538831235e-1 4.962074771317e-1 1.006642356461e-1 4.840794977117e-2 1.303018015833e-2 5.775800531076e-2 8.097663650567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.086157855440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768218870814e-1 5.495005284363e-1 4.129757708252e-1 8.029399556744e-1 3.681013042046e-1 4.888232842479e-1 2.111424441348e-1 5.152720199457e-1 8.667786387652e-2 4.604525123708e-2 1.099419636812e-2 5.789916429920e-2 5.896418510886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.174597034025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805145561921e-1 5.317037454027e-1 4.110346189086e-1 7.903738265967e-1 3.629999605241e-1 5.121385612356e-1 2.730440555394e-1 4.911436119478e-1 1.098831709615e-1 5.210290299302e-2 1.355939294260e-2 6.824108667354e-2 7.785754410775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020473121095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640524064852e-1 5.229114947677e-1 4.335227241546e-1 8.168855235882e-1 4.204997379072e-1 5.115271617750e-1 1.903326850160e-1 4.752225383493e-1 5.013468211057e-2 4.017247601951e-2 1.822370844903e-3 4.599843397613e-2 4.739088610035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028596228912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675215596734e-1 5.204544896215e-1 4.227395574906e-1 8.241432444129e-1 4.348376792053e-1 4.780998751564e-1 1.865479829138e-1 5.095714579151e-1 4.750838598179e-2 4.675383956423e-2 1.773844150732e-3 3.716232123553e-2 5.148199159079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.197581723923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684533103433e-1 5.167391815783e-1 3.802595575322e-1 8.017924367942e-1 4.048003780357e-1 5.164391268643e-1 2.929277816865e-1 5.124297838747e-1 6.422495897971e-2 7.761724645897e-2 1.138038474611e-2 4.460531255182e-2 1.059122644770e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.145877308609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801132505753e-1 5.472405762748e-1 4.138314218568e-1 7.815614813732e-1 3.464537174349e-1 5.082599185777e-1 2.568479959846e-1 4.962551809795e-1 1.095176214643e-1 5.404930691525e-2 1.476311300508e-2 6.477797713433e-2 7.220574703304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.232977690918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721069307711e-1 5.103917599710e-1 4.007360950121e-1 7.772877287372e-1 3.972344806926e-1 5.088354025827e-1 3.141019704300e-1 5.254561294961e-1 6.974340347397e-2 8.805285104681e-2 1.041912686264e-2 4.910450394845e-2 1.095073078929e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.218397962797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690618134575e-1 5.142407106478e-1 4.070615152148e-1 7.950465817076e-1 3.687960672819e-1 5.333458961306e-1 3.181606722261e-1 4.884388543995e-1 1.034376776684e-1 5.859311750964e-2 1.057885950640e-2 7.379971096448e-2 7.783648608203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106957039059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760086445141e-1 5.569866947616e-1 3.667539133198e-1 7.921363111466e-1 3.911810263187e-1 4.559043825267e-1 2.398445035590e-1 5.276828687594e-1 1.103092042287e-1 4.953724254414e-2 1.461825304157e-2 6.260316141807e-2 6.339083292095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056123173467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650455001919e-1 5.333594402823e-1 3.695727455895e-1 8.084059902823e-1 4.352295035670e-1 5.474510202680e-1 1.999923276206e-1 4.652953439892e-1 4.979427605995e-2 5.234465364428e-2 6.935411269508e-3 3.913334295674e-2 8.356361774541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031681502613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825958792018e-1 5.170505190389e-1 4.449074980858e-1 8.047621722009e-1 4.460685986723e-1 5.083523608881e-1 1.658901253522e-1 4.895188196477e-1 4.688870533573e-2 3.684623238952e-2 2.379668608907e-3 4.038282990519e-2 4.603809328620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.118665549327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752877444833e-1 5.326783526738e-1 4.225186455192e-1 8.013050053862e-1 3.505172167955e-1 5.051490773047e-1 2.397513534638e-1 4.882112431732e-1 9.665558213585e-2 4.963106464996e-2 1.338786804125e-2 5.626048411685e-2 8.731191158300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065007844885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671984800669e-1 5.490050365267e-1 4.145239445407e-1 8.171508328575e-1 3.741247051322e-1 4.909845412268e-1 2.096241125965e-1 4.912644368806e-1 8.097543056901e-2 4.481133924634e-2 9.141047820247e-3 5.694580172059e-2 5.925813570081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.240319348068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773741193866e-1 5.129045205416e-1 4.301246153544e-1 7.727730708433e-1 3.795309695427e-1 5.452914855798e-1 3.035305474652e-1 4.797881443781e-1 1.130740647466e-1 6.177981228195e-2 1.068372812038e-2 7.866948771422e-2 7.479478211296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049722304902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732610740519e-1 5.340607041978e-1 4.178669745822e-1 8.032576229638e-1 3.965975417944e-1 4.725245012313e-1 1.886257095118e-1 5.383305912027e-1 7.322361596432e-2 3.951304482445e-2 7.227649143291e-3 4.780108855131e-2 5.743218688282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048109962298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797155373299e-1 5.326172639772e-1 3.869879714765e-1 7.950361653057e-1 4.552039367975e-1 5.389763992959e-1 1.776739267742e-1 4.671421505824e-1 4.798867206528e-2 4.810234282567e-2 6.436719591949e-3 3.824070417191e-2 7.398817210378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034721097677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834424259666e-1 5.189777411100e-1 4.551934649941e-1 8.046024486645e-1 4.458830923623e-1 5.009369164821e-1 1.640264898981e-1 4.894372561478e-1 4.657068390920e-2 3.737001761402e-2 2.064681268749e-3 3.841726082490e-2 4.779861843443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027577504361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819862071249e-1 5.157118730652e-1 4.425508447433e-1 8.092661519433e-1 4.346960939391e-1 4.856098359649e-1 1.715204197444e-1 5.088690251615e-1 4.650241524782e-2 4.174222035932e-2 1.909660339727e-3 3.511940207860e-2 5.209335464953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024398050444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831469252234e-1 5.153988512528e-1 4.539176472755e-1 7.931317518251e-1 4.438354092478e-1 4.923814801074e-1 1.656081798094e-1 5.051695494380e-1 4.548602522551e-2 3.965123058568e-2 1.983909201746e-3 3.547578519015e-2 4.921130606189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024756437000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828652543721e-1 5.122850810503e-1 4.468872087195e-1 8.026144340730e-1 4.540157247440e-1 4.982206122821e-1 1.642042783239e-1 4.972513218293e-1 4.776936278845e-2 3.529451143187e-2 1.853570001336e-3 3.558261060336e-2 4.591246678086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029824803492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836611547081e-1 5.172742845597e-1 4.470921090836e-1 7.942835238504e-1 4.500764461796e-1 5.035806534359e-1 1.632115022697e-1 4.973937277266e-1 4.777053438020e-2 3.718071491477e-2 2.005681748456e-3 3.933172409446e-2 4.696274654040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.122845142010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722895343794e-1 5.277090026920e-1 4.124584867993e-1 8.021399053811e-1 3.790498214037e-1 4.907802436348e-1 2.358865639962e-1 5.087416747224e-1 1.038484822142e-1 4.680903866058e-2 1.155282586321e-2 5.541177590636e-2 7.616778635647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.096016316321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761663481246e-1 5.364598769836e-1 3.789811592119e-1 8.020512662032e-1 4.017358130885e-1 4.649895007120e-1 2.170106388327e-1 5.364964752654e-1 1.112555165741e-1 4.367670300326e-2 1.224035385838e-2 5.364983772838e-2 6.130282673497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036949308963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875476766339e-1 5.246177995406e-1 4.407313671149e-1 8.072847127140e-1 4.476602193000e-1 4.729997900896e-1 1.639670843960e-1 5.126800848414e-1 4.926167579423e-2 4.215316064897e-2 2.310347648076e-3 3.756561282539e-2 4.816977741594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.156269899145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801654738340e-1 5.257801605715e-1 3.615883211174e-1 7.828188365142e-1 4.251216634860e-1 5.250959212358e-1 2.479241794531e-1 5.047992786984e-1 6.143268577931e-2 6.711398125781e-2 1.265348036779e-2 4.496873725903e-2 1.168071795710e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.170047062385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744566189514e-1 5.198637946589e-1 4.045074951062e-1 8.026736668039e-1 3.848030482576e-1 4.986814693433e-1 2.643769193897e-1 5.072080198177e-1 1.126858462026e-1 4.936563328461e-2 1.201778482115e-2 6.192238573161e-2 7.748438001602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061409608583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718545172315e-1 5.339763565755e-1 4.109698682333e-1 8.062000706620e-1 3.890107301934e-1 4.726803491471e-1 1.986718015292e-1 5.395677979483e-1 8.111514064788e-2 4.109318745553e-2 8.392925199780e-3 4.921237899245e-2 5.866448476710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054999383387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774029576843e-1 5.351861747767e-1 3.774370637219e-1 7.923400631979e-1 4.541605987004e-1 5.407468837231e-1 1.833537511719e-1 4.694317225843e-1 4.859669911798e-2 5.003834537251e-2 7.336363312561e-3 3.916459259039e-2 7.980416743289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036426772589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799383628667e-1 5.208876968115e-1 4.526356906279e-1 8.049792047305e-1 4.429177942881e-1 4.974568324320e-1 1.651239482273e-1 4.951785634677e-1 4.655908734866e-2 3.844851552655e-2 1.974033456574e-3 4.197061153946e-2 4.835643126609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031675160763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786655200607e-1 5.134593363806e-1 4.429131506076e-1 8.160074416554e-1 4.325839997237e-1 4.906152748594e-1 1.723261634448e-1 5.082371693028e-1 4.677803221856e-2 4.291475557994e-2 1.947782155263e-3 3.516964537661e-2 5.005688939727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025203401708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828088877038e-1 5.150666310336e-1 4.542655588939e-1 7.935778138379e-1 4.433761406889e-1 4.949759733713e-1 1.659378466250e-1 5.036596174412e-1 4.542176162784e-2 3.860449213942e-2 1.977421074121e-3 3.607058644300e-2 4.946067082828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026691594252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827242643093e-1 5.127554578304e-1 4.438676769082e-1 8.041960655665e-1 4.542212735498e-1 4.962400485957e-1 1.664717780480e-1 4.975517186451e-1 4.728799006682e-2 3.641412636658e-2 1.992274880611e-3 3.652053017234e-2 4.644838931226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027979270144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757869990422e-1 5.221658385993e-1 4.403155576383e-1 8.031181074164e-1 4.370502680667e-1 5.024668954576e-1 1.720738586215e-1 4.946920961426e-1 4.911198947871e-2 3.827039274546e-2 1.881483622174e-3 4.295047788992e-2 4.809530542361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.175489357101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746893574149e-1 5.220253452011e-1 3.872405088802e-1 8.032825961934e-1 3.926145287133e-1 4.849102502947e-1 2.749071091597e-1 5.190890928042e-1 1.117363300930e-1 5.068136306209e-2 1.207255184872e-2 6.532471223830e-2 7.691561119765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.115756779233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771967754383e-1 5.376433070854e-1 3.939293498958e-1 7.886021088025e-1 3.863980315273e-1 4.753955142619e-1 2.323506232210e-1 5.332931231998e-1 1.073071719400e-1 4.599072997485e-2 1.293739452757e-2 5.751949467661e-2 6.719315468198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036362457673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874538817433e-1 5.229419296257e-1 4.459114233488e-1 8.080391563111e-1 4.421067406553e-1 4.816417622384e-1 1.661006165402e-1 5.054310144585e-1 4.833896859897e-2 4.106716575758e-2 2.212940172290e-3 3.745922106671e-2 4.765763715660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.125130712317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789572941723e-1 5.316727507070e-1 3.568527719904e-1 7.870482547549e-1 4.223599362307e-1 5.315672131554e-1 2.357848824554e-1 4.878358861850e-1 5.876748461810e-2 6.254202154747e-2 1.241696044439e-2 4.547100960195e-2 1.138542464539e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.101082052196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727214259628e-1 5.294383343383e-1 4.128182174724e-1 8.129971323925e-1 3.794744047085e-1 4.876890771657e-1 2.192892293045e-1 5.219369273983e-1 9.074969701643e-2 4.427322483459e-2 1.026989028618e-2 5.187634240012e-2 6.754814891579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094536667549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716279828769e-1 5.328787760571e-1 4.027651011739e-1 8.028742556529e-1 3.776329915821e-1 4.733889748915e-1 2.250734775427e-1 5.374796113673e-1 9.656063914240e-2 4.423364945255e-2 1.041608268942e-2 5.455396645409e-2 6.505115866629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092646598551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739590716442e-1 5.322169955539e-1 3.595518689380e-1 7.956681050347e-1 4.434466109551e-1 5.423523149973e-1 2.119332889358e-1 4.774931141990e-1 5.315216592311e-2 5.725504822155e-2 9.989004076993e-3 4.016309609629e-2 9.546591397500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040438228900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868554530657e-1 5.157492633318e-1 4.549395906280e-1 8.107792292625e-1 4.539913721958e-1 4.855516936623e-1 1.637204528959e-1 4.940855039047e-1 4.599400805397e-2 3.979625898155e-2 1.975705259534e-3 3.994350257048e-2 4.705619508775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032612456387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833531450240e-1 5.122427548918e-1 4.492836734517e-1 8.178176659134e-1 4.306218758044e-1 4.950809147491e-1 1.693016360734e-1 5.015202175048e-1 4.643821382538e-2 4.052846340195e-2 2.109178783307e-3 3.635754330653e-2 4.795717365705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029008964383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812970316019e-1 5.127706522370e-1 4.541425227621e-1 8.085117924668e-1 4.404654544788e-1 4.954339024179e-1 1.679464387820e-1 4.997409580202e-1 4.476883400923e-2 3.773397210281e-2 2.080983160496e-3 3.641367114416e-2 4.770275119948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030571551978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834715095915e-1 5.140120313947e-1 4.415771874061e-1 8.076670264594e-1 4.526330459652e-1 4.964258126568e-1 1.680677539165e-1 4.951138046464e-1 4.625937082070e-2 3.815358707444e-2 2.110733249882e-3 3.856461306415e-2 4.651507573242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025894108025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674660060487e-1 5.258076449469e-1 4.356157082972e-1 8.165658072481e-1 4.242995454860e-1 5.086431230973e-1 1.847649122190e-1 4.759638302386e-1 5.139936749718e-2 3.991226494603e-2 1.707746633763e-3 4.503477389549e-2 4.871337747053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.214471047134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713607283334e-1 5.153943815528e-1 4.009097664872e-1 7.825414716290e-1 3.763662977285e-1 5.276258720043e-1 3.172999070197e-1 4.917386901616e-1 1.065729079423e-1 5.904688385808e-2 1.062198132204e-2 7.490527610959e-2 8.008688298564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094290020656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770944402303e-1 5.382992071650e-1 3.710307041132e-1 8.073212376703e-1 4.014928938191e-1 4.651822005699e-1 2.193783637618e-1 5.303324375400e-1 1.159859816133e-1 4.284930516844e-2 1.268661240261e-2 5.437062403998e-2 5.826601256237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031200221935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757332308927e-1 5.345070078359e-1 4.194967734348e-1 8.123423430135e-1 4.479981096533e-1 4.478030933543e-1 1.775136297592e-1 5.233672278768e-1 5.250674995159e-2 4.809789151893e-2 2.221830742984e-3 3.915549645368e-2 5.045683744696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.219604533080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776541796819e-1 5.170610528958e-1 3.836224682815e-1 7.850150698299e-1 3.875324601508e-1 5.138076396450e-1 3.083916009571e-1 5.206989957284e-1 7.151390328952e-2 8.413826906173e-2 1.191597334980e-2 4.787044528458e-2 1.103824749235e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.103929469819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729479812652e-1 5.359691462143e-1 4.210455541559e-1 7.905574364811e-1 3.537152195623e-1 5.159556759445e-1 2.363717224110e-1 4.857903193723e-1 9.210016831058e-2 4.915398342551e-2 1.261410359382e-2 5.545584607724e-2 8.225231300507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.133026986942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726224797045e-1 5.273024835507e-1 3.609605251537e-1 8.009252784172e-1 4.047449397555e-1 5.316454210294e-1 2.545777570969e-1 4.863573253922e-1 6.046656510919e-2 6.567779280252e-2 1.157840946097e-2 4.334213461750e-2 1.128258748520e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.086345187135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786727610989e-1 5.380454445365e-1 4.320700410138e-1 7.953746700474e-1 3.746115208196e-1 4.962803602300e-1 2.045557133730e-1 5.113437514210e-1 8.224438155336e-2 4.720525968651e-2 9.971160650886e-3 5.225173689064e-2 6.371838581359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080474223723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784798904262e-1 5.342341133833e-1 4.204980176276e-1 8.101009811823e-1 3.810732609180e-1 4.859001484713e-1 2.018629939869e-1 5.204379773657e-1 8.236894101229e-2 4.222739986542e-2 9.614882183712e-3 5.002420366317e-2 6.365141363679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.114416360683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730077435230e-1 5.308969747633e-1 3.531617089843e-1 8.013740613976e-1 4.104616412172e-1 5.311911802111e-1 2.422485394452e-1 4.835166479586e-1 5.849823398996e-2 6.338258973363e-2 1.137617853213e-2 4.472460686442e-2 1.105762540626e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.119221280330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764428503457e-1 5.596938768823e-1 4.156442552627e-1 7.937433271343e-1 3.613371137619e-1 4.905450870116e-1 2.319827269450e-1 4.959573663814e-1 9.932782400934e-2 4.942398049434e-2 1.415206585932e-2 6.385015087675e-2 6.712065536576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.211090084891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832872584969e-1 5.336075440379e-1 3.732745203984e-1 7.835509317296e-1 3.936073095202e-1 4.880204142181e-1 2.970735938735e-1 5.185797814122e-1 1.129157518925e-1 5.682742256142e-2 1.403438277661e-2 7.644396883807e-2 7.986720513617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.199332551365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700001556097e-1 5.175988149811e-1 3.803056843047e-1 8.056672465398e-1 3.921942629377e-1 4.908601912859e-1 3.005548487277e-1 5.299348851605e-1 1.021082539404e-1 5.257607626776e-2 1.112003058973e-2 7.130903399022e-2 7.510306702930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035263701174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722724438500e-1 5.273091756834e-1 4.407103454477e-1 8.171215182553e-1 4.303271758753e-1 4.860802023420e-1 1.819864118432e-1 4.900523028494e-1 4.817969444643e-2 4.436258798910e-2 1.891544043882e-3 4.399487696436e-2 5.097542158395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.159846913541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833975142299e-1 5.554794635942e-1 4.011340984020e-1 7.820581618683e-1 3.751661430616e-1 4.830523427942e-1 2.502346239653e-1 5.048984079065e-1 1.144388730967e-1 5.195357729159e-2 1.643997115610e-2 6.823569973788e-2 7.335803643710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.128892799677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688697977115e-1 5.222103077337e-1 3.591665445996e-1 8.149041972483e-1 4.227400601368e-1 5.358137767971e-1 2.395380615864e-1 4.795519356906e-1 5.583978209383e-2 6.228442003639e-2 1.048061722316e-2 4.135373279004e-2 1.161395660298e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030803385645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809912722030e-1 5.119029676060e-1 4.522003230836e-1 8.087189015791e-1 4.311659852014e-1 4.956965989505e-1 1.701880322683e-1 5.050493568171e-1 4.605035591346e-2 4.286202267032e-2 2.127237792574e-3 3.636282767353e-2 4.748750388643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031843535888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772181961026e-1 5.193393075036e-1 4.399729436457e-1 8.105386988737e-1 4.404233680493e-1 4.999893787614e-1 1.703800925698e-1 4.960158814370e-1 4.821002716792e-2 3.790942908959e-2 1.827384037871e-3 4.191831582931e-2 4.810051281974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.155623663226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696310181630e-1 5.205888673481e-1 3.674399164593e-1 7.962700324454e-1 4.111498268476e-1 5.281187928057e-1 2.623372051428e-1 4.924947285259e-1 6.078369874044e-2 6.999899371243e-2 1.108075128128e-2 4.319076043820e-2 1.225390713155e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.206431308448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871053595877e-1 5.404049762404e-1 4.004404184853e-1 7.670404189806e-1 3.824035875896e-1 5.046810272423e-1 2.738692800083e-1 5.113989635658e-1 1.161962493266e-1 5.596667470367e-2 1.566828251881e-2 7.361426481366e-2 7.764180538533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.167541550080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732947795838e-1 5.203884051643e-1 3.910716911096e-1 8.052685160809e-1 3.955850144160e-1 4.771738210451e-1 2.668169399449e-1 5.237955311583e-1 1.153568758185e-1 4.731709334128e-2 1.177133726172e-2 6.504963182852e-2 7.465191332669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116483550283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782433954822e-1 5.289257227148e-1 3.578848940974e-1 7.952700343504e-1 4.310349006337e-1 5.346088708700e-1 2.243801674010e-1 4.854149622189e-1 5.634796514215e-2 5.977561526099e-2 1.156694372731e-2 4.349056616107e-2 1.095395122225e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.201687959390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844639286277e-1 5.313695862513e-1 3.957458385152e-1 7.889972413303e-1 3.875487386594e-1 5.056380731186e-1 2.753474777493e-1 5.101372161621e-1 1.049724506963e-1 5.374236873368e-2 1.397192717881e-2 7.204647137394e-2 7.770664099274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.113177404501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770765261730e-1 5.562203353781e-1 4.223106835316e-1 8.010216400354e-1 3.541515939859e-1 5.002344777571e-1 2.291897618124e-1 4.818371911446e-1 9.519205315366e-2 4.969532607023e-2 1.357056544030e-2 6.027160825420e-2 7.240564176442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093936220908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749189267464e-1 5.323796158397e-1 4.158579786182e-1 8.049557454842e-1 3.838934878707e-1 4.849097301311e-1 2.102704444290e-1 5.234808267094e-1 9.143702851058e-2 4.403945935776e-2 1.037381613246e-2 5.139534648864e-2 6.602381459003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041779619553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850717835741e-1 5.172482158862e-1 4.485480205450e-1 8.114569255526e-1 4.538277196157e-1 4.856821312240e-1 1.650135135293e-1 4.996400079240e-1 4.591902649619e-2 4.079538431269e-2 2.137451451235e-3 3.865179455791e-2 4.778764488443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.105708217341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746566586742e-1 5.589124866794e-1 4.192440345129e-1 8.001099449789e-1 3.524383378981e-1 4.937230974227e-1 2.301147533096e-1 4.901001029426e-1 9.328371460651e-2 5.014398830255e-2 1.328946010611e-2 6.084091804585e-2 6.885071986207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.140255737393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702948185226e-1 5.228007002056e-1 3.603316822192e-1 8.075035049735e-1 4.070105893120e-1 5.318522191568e-1 2.572157365512e-1 4.823867649647e-1 5.929427355776e-2 6.647156079363e-2 1.083385028874e-2 4.424405687023e-2 1.200159799771e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030782038404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797221764382e-1 5.134690235867e-1 4.451840012277e-1 8.121855438736e-1 4.331160479527e-1 4.902821555129e-1 1.716807167382e-1 5.082182798496e-1 4.576383913696e-2 4.307550745124e-2 2.019318008185e-3 3.698355232600e-2 4.908187630222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027887167376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660256570047e-1 5.254092416673e-1 4.353702274914e-1 8.196040271331e-1 4.243781554503e-1 5.000347417765e-1 1.839796008905e-1 4.848809728066e-1 4.974945018813e-2 4.081185356367e-2 1.757465813980e-3 4.549827200240e-2 5.038750158717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106112185596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706274459088e-1 5.306591633139e-1 3.626804823213e-1 8.018829937823e-1 4.112015685858e-1 5.336632309363e-1 2.320593866800e-1 4.775118208775e-1 5.782881462086e-2 6.207663576080e-2 1.100392697424e-2 4.219001887988e-2 1.127266969546e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.214897240127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817058469103e-1 5.276849844661e-1 3.732806118287e-1 7.815157086572e-1 4.067232285273e-1 4.882677800675e-1 2.919280027727e-1 5.254657845674e-1 1.111143221800e-1 5.527246303801e-2 1.288516018385e-2 7.880752036549e-2 8.024582656264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.230481116055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735505136673e-1 5.127112026601e-1 3.836372409020e-1 7.944852515818e-1 4.034496524235e-1 4.992301812494e-1 3.117570212554e-1 5.220796043297e-1 1.034630154765e-1 5.559301675709e-2 1.017699950511e-2 7.830400685133e-2 8.204340939529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.137500858048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760699609854e-1 5.298839275723e-1 3.642849417029e-1 7.958196806077e-1 4.040426542039e-1 5.167574282990e-1 2.513840191463e-1 4.888926068129e-1 6.283237405101e-2 6.666020929265e-2 1.279924983406e-2 4.520442353363e-2 1.228693820062e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126305521463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776396147376e-1 5.392569485298e-1 3.761529552718e-1 8.006451312541e-1 4.067228580417e-1 4.576770532826e-1 2.398344987194e-1 5.321111027120e-1 1.088513877072e-1 4.751331803638e-2 1.342490226987e-2 6.179575492130e-2 6.467999597968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075309253184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803936871866e-1 5.464615106443e-1 4.291269952144e-1 8.014886069646e-1 3.775319406191e-1 4.873183066377e-1 1.951071643610e-1 5.126755235186e-1 8.021675819441e-2 4.325383520802e-2 9.001131244148e-3 5.423375070498e-2 5.850004268579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071801879884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760422159172e-1 5.367152569933e-1 4.218461979765e-1 7.915659155661e-1 3.817962684754e-1 4.911432768028e-1 2.001621188893e-1 5.217849078569e-1 8.222633592649e-2 4.345021452202e-2 9.800034679616e-3 4.971445427047e-2 6.555468200785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036862996782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867049048359e-1 5.170830728965e-1 4.483197399140e-1 8.091998705052e-1 4.561809547624e-1 4.852984070027e-1 1.642912895646e-1 4.990578263922e-1 4.564223995148e-2 3.750391290905e-2 2.016120230887e-3 3.716190695113e-2 4.840275086585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071277273885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823062115917e-1 5.383603230612e-1 4.253918311325e-1 8.041977222068e-1 3.983637275351e-1 4.796898064096e-1 1.896453705825e-1 5.182253250807e-1 7.746764365863e-2 4.173438874978e-2 8.711546694044e-3 5.106064981710e-2 5.612272736541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063808198350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758546434951e-1 5.343657969452e-1 3.665407925520e-1 7.987681578363e-1 4.338539691770e-1 5.481898422543e-1 1.960751898769e-1 4.713308303510e-1 5.132531803134e-2 5.176348045060e-2 8.143833041230e-3 4.025294674967e-2 8.734339758964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022979797744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862055194613e-1 5.128597706538e-1 4.572747717655e-1 7.970652664626e-1 4.374868160546e-1 4.917406664204e-1 1.638375317159e-1 5.060183557194e-1 4.567993481144e-2 3.732826711833e-2 1.868453470313e-3 3.602126284278e-2 4.959318124796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027732452335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850920811289e-1 5.148917870288e-1 4.479802643159e-1 7.963927105072e-1 4.563064619391e-1 4.994400757862e-1 1.625512870737e-1 4.935246576599e-1 4.773650158747e-2 3.818523129104e-2 1.791481557340e-3 3.730752315784e-2 4.653238930169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039700326774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851512973091e-1 5.168247766235e-1 4.459717205786e-1 8.211468551819e-1 4.422838039235e-1 4.797865617833e-1 1.699815803719e-1 5.008667173528e-1 4.619164433207e-2 4.295397927141e-2 2.076866902693e-3 3.863188607632e-2 4.783263706661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031711036758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827631598325e-1 5.117272536000e-1 4.511107167554e-1 8.112540399166e-1 4.421634757768e-1 4.981845839899e-1 1.659150393586e-1 4.963105477595e-1 4.680448966683e-2 4.034896008104e-2 2.069563830446e-3 3.527030351358e-2 4.778890267695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037644276513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.552737905570e-1 5.411016721407e-1 3.738883958508e-1 7.835849452434e-1 4.316512645019e-1 5.399026790760e-1 2.018272801563e-1 4.743360993097e-1 5.005711585875e-2 5.911124577756e-2 1.016627130516e-2 3.877513792465e-2 7.796837881119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112357163765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551655295339e-1 5.504150428664e-1 3.908343843887e-1 7.126452647615e-1 4.000201625313e-1 4.908624887819e-1 2.741338061478e-1 5.286452300934e-1 9.230219276778e-2 5.571244776121e-2 2.714975445466e-2 6.896242693325e-2 6.550843274355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.099189676168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677671485845e-1 5.357049823195e-1 3.609041267812e-1 7.861866659073e-1 4.290809231831e-1 5.320457463964e-1 2.339200614540e-1 4.833747208932e-1 5.160501382740e-2 6.198179379345e-2 1.384300037969e-2 4.279826031773e-2 9.997723233034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097426348471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660407603541e-1 5.331774824776e-1 4.076386233735e-1 7.801222916677e-1 3.840544370694e-1 4.882895746212e-1 2.320289990973e-1 5.289164343993e-1 9.171307196757e-2 5.021642510735e-2 1.310932190481e-2 5.675039933203e-2 6.536852709932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.123524981681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704385383429e-1 5.430788695074e-1 4.079896638236e-1 7.875568912161e-1 3.677270550346e-1 4.976487518784e-1 2.558044684483e-1 5.061778503050e-1 9.447143991884e-2 5.024347405762e-2 1.584672982028e-2 5.927063708177e-2 6.727061224612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.127969078392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681891494806e-1 5.281835924993e-1 3.752099848738e-1 7.805164705805e-1 4.179196727597e-1 5.274297100301e-1 2.560218884419e-1 4.851104944874e-1 5.656201128476e-2 6.945211906405e-2 1.544482301555e-2 4.302317596786e-2 1.049059859061e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028290968680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814542160702e-1 5.165603421150e-1 4.418573883227e-1 8.061452299507e-1 4.470441329091e-1 4.987739878088e-1 1.690849106793e-1 4.937746261327e-1 4.798310855449e-2 3.759362004032e-2 2.009751450408e-3 3.907339930705e-2 4.693625533900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107930414228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687186653669e-1 5.339398876987e-1 4.034389872177e-1 7.853676467411e-1 3.791788915465e-1 4.865919626995e-1 2.411980580065e-1 5.286712998018e-1 9.354587501300e-2 4.647829502653e-2 1.439180738475e-2 6.011869809594e-2 6.629033962904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.123405644621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716537141446e-1 5.369580408288e-1 4.095041967977e-1 7.642615555020e-1 3.795425736505e-1 5.009877940906e-1 2.472181418186e-1 5.177616631456e-1 9.480960433718e-2 4.762944823548e-2 1.618006983955e-2 6.835818340253e-2 6.854065882822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060551925829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698948651782e-1 5.414901406796e-1 4.145962291690e-1 8.087865135324e-1 3.950080905048e-1 4.819477719783e-1 1.974134547393e-1 5.183799992922e-1 7.299776471056e-2 4.429387207244e-2 9.982937779905e-3 5.191153292484e-2 5.384875326753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032775544724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879656597649e-1 5.188687319589e-1 4.515694671370e-1 8.026895357595e-1 4.442802193215e-1 4.877209754703e-1 1.651205328540e-1 4.984011890717e-1 4.727952589289e-2 4.108426602541e-2 2.138124522032e-3 3.829999873179e-2 4.735731821384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023154268837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812340327552e-1 5.134396473091e-1 4.521122190400e-1 7.997430619345e-1 4.424365563861e-1 5.005036379537e-1 1.667610788042e-1 4.979871682106e-1 4.616107847341e-2 3.774120088341e-2 1.879196842459e-3 3.494097009972e-2 4.821442014412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040785645539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706930644920e-1 5.350123383001e-1 3.837892098127e-1 7.941724925740e-1 4.464674139222e-1 5.429171659179e-1 1.851607801335e-1 4.680784811562e-1 4.694654686478e-2 4.822836937254e-2 7.289833381822e-3 4.065909956350e-2 7.137085004822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065464806864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681454265547e-1 5.427527851998e-1 3.990273732623e-1 7.924684642302e-1 3.944252616428e-1 4.780892657485e-1 2.082522848596e-1 5.303125417406e-1 8.287310227975e-2 4.878298553415e-2 1.262356250871e-2 5.194442766711e-2 5.576732563559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098368259722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666131908012e-1 5.369433690811e-1 3.688574241354e-1 7.716455865297e-1 4.252236014400e-1 5.349577930185e-1 2.338783191882e-1 4.846944824458e-1 5.460697427006e-2 6.352086219423e-2 1.403505809328e-2 4.380705450244e-2 9.958454402253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085571816943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693604973781e-1 5.362354451106e-1 4.124495818376e-1 7.947610796166e-1 3.757375487132e-1 4.921351494952e-1 2.224933033057e-1 5.231862442292e-1 8.632560875491e-2 4.441489247259e-2 1.228903316763e-2 5.278917972121e-2 6.339425314002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.091826689788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719110973461e-1 5.419459468319e-1 4.163955834774e-1 7.729340580649e-1 3.828953560830e-1 4.946595275243e-1 2.185399614060e-1 5.203917126774e-1 8.659780124483e-2 4.734056657906e-2 1.344390329641e-2 6.155336112634e-2 6.321781413086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.119134821992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671011795242e-1 5.288465608620e-1 3.740642551856e-1 7.937344278505e-1 4.196839232349e-1 5.259967764057e-1 2.472558807664e-1 4.816736968340e-1 5.490134841673e-2 6.746510176950e-2 1.491909391735e-2 4.072312111134e-2 1.027694561141e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032493130806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781192579518e-1 5.161286133862e-1 4.355712936416e-1 8.217234470840e-1 4.421731387934e-1 4.957613544536e-1 1.757945381749e-1 4.925794318940e-1 4.692596054440e-2 3.863297780882e-2 2.028761602303e-3 3.952941640320e-2 4.752493906739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.122405440599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654688650713e-1 5.330193749063e-1 3.964898256818e-1 7.678062683804e-1 3.831807485151e-1 4.871275822305e-1 2.620216408015e-1 5.290368248358e-1 9.887457079795e-2 5.029166276725e-2 1.606463793009e-2 6.435756950119e-2 6.866586917955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.143826441548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722607659250e-1 5.381271908920e-1 3.987683658462e-1 7.645174425038e-1 3.828329882793e-1 4.947000872139e-1 2.645716321979e-1 5.231155029014e-1 9.907740894822e-2 4.995950040050e-2 1.785280471898e-2 6.948819172458e-2 6.855455999610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076216413059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604401592099e-1 5.546743848644e-1 3.911985377186e-1 7.714291775417e-1 3.918985327205e-1 4.777246816159e-1 2.296396812557e-1 5.234450336629e-1 9.041669166214e-2 5.224523627853e-2 1.536080624032e-2 5.926326254122e-2 5.848022774769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036721720228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851007115431e-1 5.257256547656e-1 4.400611502531e-1 8.182710922711e-1 4.394651482726e-1 4.768103613583e-1 1.714847271006e-1 4.992222088163e-1 4.880190156316e-2 4.298490545296e-2 2.224110721701e-3 3.845502925872e-2 4.811471885041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028114168776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808954410985e-1 5.121044043431e-1 4.524315168729e-1 8.073106998700e-1 4.420453640735e-1 5.000848924165e-1 1.680319821753e-1 4.951381660136e-1 4.565860354791e-2 3.837501128955e-2 2.057663859815e-3 3.697175817078e-2 4.700866504388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042299007513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655291922357e-1 5.365951021748e-1 3.788555772983e-1 7.887774245270e-1 4.441275894414e-1 5.426357545682e-1 1.916129060459e-1 4.698374002575e-1 4.760687833855e-2 5.254003589181e-2 8.304179789454e-3 4.075122677457e-2 7.512574016988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058473752816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721962952157e-1 5.389691237282e-1 4.234406379523e-1 8.152279036103e-1 3.894603460236e-1 4.860306052259e-1 1.930451961432e-1 5.172440263779e-1 6.884417684977e-2 4.157318741495e-2 9.023769825470e-3 5.127882589113e-2 5.213965855817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088242301668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677198448549e-1 5.380544240132e-1 3.673820531075e-1 7.561784870539e-1 4.297701475394e-1 5.398404324042e-1 2.316073185876e-1 4.855372566403e-1 5.418950478853e-2 6.221635154123e-2 1.368427832285e-2 4.251791634124e-2 9.954428647369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102537631023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701063835017e-1 5.398474355458e-1 4.009047790650e-1 7.708144654257e-1 3.800210411333e-1 4.912044965027e-1 2.422666470560e-1 5.261197708756e-1 9.701130259882e-2 4.564105518768e-2 1.496188286981e-2 5.939117358059e-2 6.424719768024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.117765543910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694728461341e-1 5.360210170224e-1 4.064014384417e-1 7.644854572269e-1 3.829606915386e-1 4.976787103505e-1 2.487755506169e-1 5.174791793787e-1 9.587946454495e-2 5.027532069170e-2 1.548196989436e-2 6.414107405948e-2 6.871282400985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120721432217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679800843931e-1 5.322820914487e-1 3.734821491638e-1 7.658455823693e-1 4.151030187679e-1 5.316005783539e-1 2.562459598072e-1 4.915519800135e-1 5.721443063049e-2 6.931239345957e-2 1.551736706463e-2 4.123422245427e-2 1.033515742911e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031030331499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834209435782e-1 5.128134548747e-1 4.444632411656e-1 8.141307174367e-1 4.483680643893e-1 5.007071432773e-1 1.673066014351e-1 4.897732695584e-1 4.843088445951e-2 3.612557309798e-2 1.784610591939e-3 3.781087502142e-2 4.589495261242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092369827432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703125038116e-1 5.373137833858e-1 4.075131236842e-1 7.723077248837e-1 3.777902584165e-1 4.899352594114e-1 2.337790661708e-1 5.306126231490e-1 9.010267874767e-2 4.433158694050e-2 1.401119635921e-2 5.868275647133e-2 6.567726600061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104420158780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685360015969e-1 5.391744582357e-1 4.130944269053e-1 7.610745011600e-1 3.746120791436e-1 5.024235247196e-1 2.393672145317e-1 5.192149596630e-1 9.171878264432e-2 4.832956602549e-2 1.526500441792e-2 6.291157661214e-2 6.869806312415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047050072909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747715655439e-1 5.356840907454e-1 4.370055162686e-1 8.075690742318e-1 4.068610401208e-1 4.936289645529e-1 1.796014204602e-1 5.074593293466e-1 5.923454902874e-2 4.198139834782e-2 6.177377722329e-3 4.818218494801e-2 4.889356159175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.152915711732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547342404070e-1 5.297355395272e-1 3.989840600222e-1 6.961956556846e-1 4.150844556741e-1 5.076313576266e-1 3.004596114640e-1 5.295265256449e-1 9.096511581416e-2 5.298761175775e-2 3.296469000142e-2 7.119428815254e-2 7.245255995597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053958986107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.508532189727e-1 5.498589759934e-1 3.837262381716e-1 7.223788282541e-1 4.218715472910e-1 5.304667161052e-1 2.259464404820e-1 4.921624067595e-1 5.336212792471e-2 7.202480516017e-2 1.670171923162e-2 4.205700694318e-2 9.254895481785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033931019468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827771206553e-1 5.117116263115e-1 4.484487587808e-1 8.169611313065e-1 4.464918306292e-1 4.927001556243e-1 1.677001524759e-1 4.990707572457e-1 4.638064186285e-2 3.610412127063e-2 1.917471123839e-3 3.594197064130e-2 4.772528154007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021337254789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812776078176e-1 5.091933514294e-1 4.411560180421e-1 8.136494781389e-1 4.419238528773e-1 4.874400918818e-1 1.714052947049e-1 5.076811433772e-1 4.462445861835e-2 3.741012861042e-2 1.737770132171e-3 3.630566383936e-2 4.753239531951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035529154503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798450543540e-1 5.128585940635e-1 4.422265499874e-1 8.158914218117e-1 4.469109767343e-1 4.864171916518e-1 1.719816209456e-1 5.015198567131e-1 4.520711572288e-2 4.236851509587e-2 1.759876830586e-3 3.891380475845e-2 4.962857583365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037376714247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774957117332e-1 5.104172431486e-1 4.415995388070e-1 8.290234802907e-1 4.415623792121e-1 4.978258001420e-1 1.782330816697e-1 4.902902682930e-1 4.849627636973e-2 3.704643221451e-2 1.729160292424e-3 3.591018329532e-2 4.774715877851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016499556314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791495106427e-1 5.128067028150e-1 4.444617337873e-1 7.961733775181e-1 4.453429452323e-1 4.977022379133e-1 1.715050927548e-1 4.998835064879e-1 4.657550943322e-2 3.899328693022e-2 1.752894116777e-3 3.597648313983e-2 4.617627554239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015373970251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686126927882e-1 5.257709408462e-1 4.221528339847e-1 7.985491659189e-1 4.454479572797e-1 4.718138963182e-1 1.832065023368e-1 5.187800614027e-1 4.679274829626e-2 4.644445397877e-2 1.722257279126e-3 3.578064273047e-2 5.029981709105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093577292627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611680418013e-1 5.376649224920e-1 4.204248010575e-1 7.551311602002e-1 3.720271780860e-1 5.189900351671e-1 2.473663707853e-1 4.906739520450e-1 8.650557572748e-2 4.486461846650e-2 1.773465382237e-2 6.759938723160e-2 7.342659574436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031674187723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814369768861e-1 5.121468384490e-1 4.437279809272e-1 8.197202467936e-1 4.374086443115e-1 4.996605891539e-1 1.710306039369e-1 4.948569012970e-1 4.730035812722e-2 3.670534244860e-2 1.914493360340e-3 3.876229518215e-2 4.700291684962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010746244801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791116216872e-1 5.138041203347e-1 4.426157217367e-1 7.929782772065e-1 4.352936668672e-1 5.002216971729e-1 1.731552314326e-1 5.058735356257e-1 4.772035974507e-2 3.733768422159e-2 1.786118162527e-3 3.490533391595e-2 4.594287669256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014614250390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793088195077e-1 5.136328401005e-1 4.437371617535e-1 7.917117221436e-1 4.455941627674e-1 4.982973850345e-1 1.714120594532e-1 5.016377269850e-1 4.740727326626e-2 3.693106761836e-2 1.723792670883e-3 3.707857632431e-2 4.614166276459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.136118577048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646521522763e-1 5.275764835245e-1 4.147549123895e-1 7.438689328277e-1 3.772366796853e-1 5.279790813208e-1 2.850946548052e-1 4.862902977812e-1 9.394642467958e-2 4.917731063070e-2 2.253851279692e-2 6.968422446233e-2 7.331890986780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.180937397097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700065347263e-1 5.184483573285e-1 4.155231435110e-1 7.184659141428e-1 3.974161726114e-1 5.092804627781e-1 3.068547611010e-1 5.212901793709e-1 6.412834241851e-2 8.069904378029e-2 2.715643840238e-2 4.643811529195e-2 1.052299316334e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031106075438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742583350068e-1 5.156891847900e-1 4.308365074364e-1 8.231584527883e-1 4.470939745434e-1 4.755842810583e-1 1.812155861939e-1 5.096414556614e-1 4.723348398009e-2 3.803869622326e-2 1.521988654490e-3 3.735580000246e-2 4.947832909935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019387884944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806736822299e-1 5.103354577583e-1 4.414200095546e-1 8.068105800063e-1 4.402138480831e-1 4.910792689927e-1 1.730014830523e-1 5.071408468562e-1 4.548264686273e-2 3.647590562304e-2 1.853168881656e-3 3.807652293262e-2 4.682446411022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035656028785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786766939465e-1 5.125963774918e-1 4.451176253554e-1 8.169408524822e-1 4.436845097367e-1 4.912170245552e-1 1.729256372961e-1 4.966279300788e-1 4.531109164295e-2 4.373725631434e-2 1.789270851719e-3 3.812801666983e-2 4.890374236341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035618248579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757924314156e-1 5.139119904382e-1 4.393181739862e-1 8.261991129603e-1 4.396832686323e-1 5.050688676677e-1 1.775539931401e-1 4.828927183920e-1 4.859551481445e-2 3.844441662830e-2 1.762285577502e-3 3.959672457538e-2 4.679875035072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019777695222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791361307765e-1 5.115557993992e-1 4.440459336610e-1 8.025731277643e-1 4.455462007259e-1 4.977859135310e-1 1.713110426271e-1 4.991428007460e-1 4.664384198557e-2 3.867040616897e-2 1.778572260847e-3 3.561094680481e-2 4.597697877054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016564177107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689862729736e-1 5.254938687602e-1 4.230160953902e-1 7.991300616071e-1 4.460171162416e-1 4.731700510724e-1 1.817315425493e-1 5.168516783324e-1 4.764576969281e-2 4.681010563339e-2 1.676422510727e-3 3.608192543050e-2 4.995326691287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.144013982691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608837325202e-1 5.267355725634e-1 4.091580374769e-1 7.293194430353e-1 3.911053323123e-1 5.252372718994e-1 2.931042820470e-1 4.972656113295e-1 9.463956285128e-2 4.957347154810e-2 2.467873787369e-2 6.994701085724e-2 7.236591637712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030112454692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772132248135e-1 5.137729174368e-1 4.413508386517e-1 8.205477268649e-1 4.318443133930e-1 5.016629953384e-1 1.793974308435e-1 4.895023661809e-1 4.838843005780e-2 3.819586024362e-2 1.797648418982e-3 3.900192940626e-2 4.743677304309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013005715623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794551605237e-1 5.133836412162e-1 4.424062976105e-1 7.954352012649e-1 4.364208296593e-1 4.982011903971e-1 1.729082726781e-1 5.064439339981e-1 4.723397094167e-2 3.746119053849e-2 1.834173069165e-3 3.547023148951e-2 4.635162223666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018533277748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804719708339e-1 5.120933049005e-1 4.446787561016e-1 7.984239150544e-1 4.479354177935e-1 4.962071683854e-1 1.695503682101e-1 5.008598063452e-1 4.700884315496e-2 3.594724558019e-2 1.714095397759e-3 3.721952175066e-2 4.642286423998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062032017330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601008127117e-1 5.450266432275e-1 4.260599400852e-1 7.458225150126e-1 3.691906394399e-1 5.086217699472e-1 2.225816372487e-1 5.123824265759e-1 8.096231300528e-2 4.404316346357e-2 1.461728662533e-2 6.353018342928e-2 6.909268655796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.144057211532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628644192007e-1 5.281824855941e-1 4.033614162529e-1 7.134388145604e-1 4.054420786393e-1 5.154505756512e-1 2.860270237087e-1 5.153706738328e-1 6.040045388298e-2 7.952690090902e-2 2.483946197486e-2 4.350967033768e-2 1.056432369870e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033853690515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775160256128e-1 5.139470033128e-1 4.351253723179e-1 8.263191167801e-1 4.468386556053e-1 4.779155775961e-1 1.778843376551e-1 5.072367451015e-1 4.659721085064e-2 3.656230732910e-2 1.664127498579e-3 3.702368671078e-2 4.922352414397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015405059502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804262744961e-1 5.122523415490e-1 4.415983338925e-1 7.969194268840e-1 4.409720241538e-1 4.909095438442e-1 1.727701088109e-1 5.085062191128e-1 4.569511810401e-2 3.731368346480e-2 1.819017969318e-3 3.924831382891e-2 4.697465339187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030152589087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797862903118e-1 5.150949030368e-1 4.392676476479e-1 8.153554717997e-1 4.460245498445e-1 4.836865691337e-1 1.717041933699e-1 5.060998517511e-1 4.562278584872e-2 3.888627116447e-2 1.613090196753e-3 3.632900946612e-2 5.068195551552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031492673550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821028454439e-1 5.122207198711e-1 4.451232405279e-1 8.072558338132e-1 4.510352618208e-1 5.025660186799e-1 1.662440161443e-1 4.935283149404e-1 4.715961166400e-2 3.867231442676e-2 1.987843709808e-3 3.696640568212e-2 4.663024682528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024561897372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800823868269e-1 5.088365810970e-1 4.447496060151e-1 8.175791873505e-1 4.448925680444e-1 4.964629936794e-1 1.700260984268e-1 4.967529961411e-1 4.675436730992e-2 3.608998567277e-2 1.679801194347e-3 3.518091409803e-2 4.547441151571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015539364017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645767427757e-1 5.270606675770e-1 4.181430860557e-1 8.031719728463e-1 4.483452181566e-1 4.593990162668e-1 1.858165075336e-1 5.221614052396e-1 4.870908152945e-2 4.684153176665e-2 1.613294892193e-3 3.882238490016e-2 5.087845447720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038175805660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687250503093e-1 5.358313705475e-1 4.343931311729e-1 7.979630490460e-1 3.970634784300e-1 4.910983492194e-1 1.839776068682e-1 5.185180035180e-1 6.199148965666e-2 3.954646974679e-2 7.216563090883e-3 4.900175561979e-2 5.284948843430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016115774772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828159351179e-1 5.127672897402e-1 4.469588577766e-1 7.932041565646e-1 4.464256909924e-1 4.963621359258e-1 1.657133722309e-1 5.014533873738e-1 4.652108077321e-2 3.658748256358e-2 1.940217961368e-3 3.900773729390e-2 4.635843045804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012907561138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793009252216e-1 5.120656946395e-1 4.413991148296e-1 8.041529639321e-1 4.326228779892e-1 4.994016458859e-1 1.747228398447e-1 5.045087587057e-1 4.789272561700e-2 3.510759182499e-2 1.688767037606e-3 3.447134641730e-2 4.557230919288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010834246332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799132310043e-1 5.148285945781e-1 4.437818193265e-1 7.847349359846e-1 4.484833179022e-1 4.979008817767e-1 1.688516291362e-1 5.036091243035e-1 4.745402911662e-2 3.590829616415e-2 1.597262612761e-3 3.682305282586e-2 4.694807160041e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.501379077365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.682296048115e-1 6.261887547760e-1 5.388992535705e-1 1.534082371239e0 7.204959567621e-1 5.124753213804e-1 1.202068039242e-1 4.306660996472e-1 4.182368034503e-2 2.164114496343e-2 2.550176545950e-2 2.118037461442e-2 3.998794587175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.333702889105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.458107513701e-1 7.130341464097e-1 4.856350985804e-1 1.466063435888e0 3.187671910678e-1 5.698089520163e-1 1.995750723361e-1 6.524016514785e-1 5.078035170741e-2 2.884771091251e-2 2.505732425155e-2 3.068814568524e-2 4.723305740116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.381648015238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.075475552315e-1 6.809120235411e-1 4.798349336075e-1 1.507600682998e0 4.205095885805e-1 5.495866582792e-1 1.668935736720e-1 5.965734851609e-1 4.733082916583e-2 2.697227926683e-2 2.540388503918e-2 2.723476560184e-2 4.524775509345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.197720487852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.327029390983e-1 7.735679579722e-1 1.868420765604e-1 1.488157618875e0 1.919626958295e-1 6.970670739428e-1 2.151854342123e-1 7.115965125220e-1 5.226125527564e-2 3.706154924338e-2 2.252850296916e-2 3.608607909652e-2 5.270079225502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.215706509785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.426195547812e-1 7.632939626538e-1 2.030332880654e-1 1.480370014809e0 2.291840951997e-1 6.929056755063e-1 2.135671915702e-1 6.918639391803e-1 5.166185820072e-2 3.653955211176e-2 2.295345096923e-2 3.501834925631e-2 5.269557748178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.198808975160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.342637513703e-1 7.734938927174e-1 1.824820620137e-1 1.488429311277e0 1.994588580863e-1 6.936544194166e-1 2.141700559377e-1 7.120336714725e-1 5.238834660780e-2 3.756719271608e-2 2.219880439175e-2 3.693375779229e-2 5.173485136075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.046047680030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.412499741668e-1 8.643674260253e-1 -1.741130787654e-2 1.344443706070e0 9.507858680776e-2 8.524756780134e-1 3.059801717113e-1 8.242507224000e-1 5.787252721067e-2 4.995469751868e-2 1.758724574845e-2 4.856400690574e-2 6.163424532860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.052253278080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.465805515378e-1 8.601527966706e-1 1.657799800160e-2 1.364343106890e0 7.092856584384e-2 8.378274525199e-1 2.774278422378e-1 8.502676816278e-1 5.717822630030e-2 4.792909343972e-2 1.714038523753e-2 4.719194159993e-2 5.870763617268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.061484683128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.235732060788e-1 8.526579899307e-1 -1.697230173701e-3 1.302175270364e0 1.314448684363e-1 8.870822050802e-1 3.159212204962e-1 8.147140344049e-1 5.704224018404e-2 5.075921563292e-2 1.716027069346e-2 4.884288479736e-2 6.180850720310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.048645378128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.498915035549e-1 8.642965459742e-1 1.638038436162e-2 1.385154254631e0 5.245894638712e-2 8.288841444808e-1 2.643694821586e-1 8.612275681514e-1 5.737217087078e-2 4.748513363580e-2 1.692075479503e-2 4.682700120096e-2 5.737748792643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.042930632211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.460953066127e-1 8.671219053753e-1 3.923685229019e-3 1.369595825649e0 5.601722673047e-2 8.481485185420e-1 2.828196018387e-1 8.383788317102e-1 5.775032991174e-2 4.862883324707e-2 1.716702791096e-2 4.813521054398e-2 5.914832891027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.076582772421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.299128455951e-1 8.413166680583e-1 1.073862299499e-1 1.302103539971e0 6.300404027767e-2 8.134058788501e-1 3.209507976730e-1 8.633536250149e-1 6.165397146759e-2 4.811029150144e-2 1.800179408655e-2 4.865546124290e-2 5.872762873206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.094706720690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808043242812e-1 8.255837191063e-1 2.196989969301e-1 1.205763634178e0 4.900913952053e-2 8.133174235754e-1 3.525035882874e-1 9.148802252559e-1 6.308799916593e-2 4.702023859972e-2 1.765461588796e-2 4.848647305454e-2 5.689634284673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.086119679749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.137762891112e-1 8.335877870375e-1 1.842730321405e-1 1.268111146725e0 3.305582839996e-2 7.996034355421e-1 3.264734729962e-1 8.954490929490e-1 6.227780383999e-2 4.771956850950e-2 1.786955299711e-2 4.809270226630e-2 5.582996723451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.048903708314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.547505504339e-1 8.652967049966e-1 4.477738013499e-2 1.371823018349e0 3.106087990778e-2 7.961325997825e-1 2.852923938689e-1 8.689978168205e-1 5.935088676415e-2 4.870679413024e-2 1.767252633502e-2 4.761154614266e-2 5.743061064766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.068657965550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.327807778528e-1 8.495102658387e-1 7.214537421835e-2 1.321867223480e0 6.269104546274e-2 8.238728254096e-1 3.196707844275e-1 8.516868357035e-1 5.947945275335e-2 4.823072400911e-2 1.786232385680e-2 5.039334895720e-2 5.846698357975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.065336764742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.468328129723e-1 8.542281127628e-1 8.161186250602e-2 1.345182994093e0 3.730938101679e-2 8.094933764131e-1 3.006584820783e-1 8.589306319114e-1 5.999011985237e-2 4.728709871926e-2 1.783286088756e-2 4.910093810095e-2 5.687809342873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.090483288082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.182392971306e-1 8.321626460325e-1 1.489425933846e-1 1.289646147012e0 5.595528572760e-2 8.060729408573e-1 3.241226208367e-1 8.827107791183e-1 6.080878448310e-2 4.732596876250e-2 1.765758571554e-2 4.930091513420e-2 5.753772388788e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.039592094750e-3" y3="-1.323424992263e-3" z3="-1.199058984906e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233104411495e0" y3="7.100629585665e-1" z3="-2.030740057300e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210582779976e0" y3="2.082058842632e0" z3="8.606464327575e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.635035189575e-2" y3="2.829622415798e0" z3="3.928638747636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464273607999e0" y3="-2.968712217496e-2" z3="5.985152300500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.192378703129e0" y3="6.974373702453e-1" z3="6.762095174509e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213771257683e0" y3="2.139033413024e0" z3="3.503973080984e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455948190804e0" y3="2.854005578403e0" z3="1.651495246363e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911953597457e0" y3="-7.648114334671e-4" z3="2.507611609764e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704684951773e0" y3="6.995493424253e-1" z3="3.070711861624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695113238876e0" y3="2.132302958122e0" z3="-2.815688872932e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.879587616807e0" y3="2.835262694246e0" z3="6.067767576322e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367916570214e0" y3="-8.444934376397e-4" z3="-5.903645410714e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137868126351e0" y3="7.086079958185e-1" z3="-2.349715381988e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152202900925e0" y3="2.087747787089e0" z3="8.138041754747e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385823444279e0" y3="2.830407630573e0" z3="4.263487219050e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832116839704e0" y3="-3.044611913194e-2" z3="5.789972657675e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.566118155705e0" y3="7.006622073355e-1" z3="5.564385030631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583472245445e0" y3="2.136754142451e0" z3="2.688601251902e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824780847963e0" y3="2.854199250570e0" z3="1.584705259656e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228170929663e1" y3="-6.614352191296e-4" z3="-2.750816483568e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107571304165e1" y3="6.987301494416e-1" z3="3.733099610379e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106425066165e1" y3="2.134253335004e0" z3="9.948014060774e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225762007078e1" y3="2.829298420794e0" z3="4.440363782844e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473761455960e1" y3="-1.764389142359e-3" z3="-1.445410755406e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350873949807e1" y3="7.082058845108e-1" z3="-1.476128970268e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351169996993e1" y3="2.099532668266e0" z3="5.411125523526e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475335487233e1" y3="2.829784616507e0" z3="3.425387330572e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720840748845e1" y3="-3.617303220790e-2" z3="7.638929074062e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593045811129e1" y3="7.046501653618e-1" z3="6.969505388770e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595275116090e1" y3="2.138968975583e0" z3="3.213688110832e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719413553609e1" y3="2.852245927163e0" z3="1.567801309077e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965143330575e1" y3="-1.022037648727e-3" z3="8.673856596745e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844808783415e1" y3="6.992861419876e-1" z3="4.238143873364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843570402681e1" y3="2.131770312504e0" z3="-5.161743236780e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961090357744e1" y3="2.838346000008e0" z3="6.820475819664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.315169728752e-3" y3="4.263058527512e0" z3="9.254443963896e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230307678316e0" y3="4.974817259275e0" z3="8.021925422357e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230047494132e0" y3="6.380403927226e0" z3="1.087442399187e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.522795636751e-3" y3="7.088785572865e0" z3="-7.583750288370e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453551745665e0" y3="4.255014855373e0" z3="1.549600163324e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226118592825e0" y3="4.962545687196e0" z3="2.372004369024e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224481059669e0" y3="6.380696866382e0" z3="-5.923688876934e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433777980519e0" y3="7.078556711622e0" z3="2.733866434653e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892501425239e0" y3="4.270552663783e0" z3="3.167508133704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681776940513e0" y3="4.961283516881e0" z3="-3.833695365573e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680135478044e0" y3="6.357647160185e0" z3="3.014699395038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933663426453e0" y3="7.077405994001e0" z3="3.776638452119e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381441701008e0" y3="4.264387389414e0" z3="1.420162487956e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139303230804e0" y3="4.976769596283e0" z3="1.028985589832e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141046727189e0" y3="6.380444176428e0" z3="6.792080962582e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367514410317e0" y3="7.089004808511e0" z3="-6.916259302760e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823709178258e0" y3="4.254576672734e0" z3="-1.763282978787e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596487945172e0" y3="4.962870696423e0" z3="2.783753215850e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593949931530e0" y3="6.380682762959e0" z3="-4.082790858307e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.802119074707e0" y3="7.073427392387e0" z3="3.649840435407e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226164586143e1" y3="4.268231173450e0" z3="2.940010141334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105011129622e1" y3="4.961920382396e0" z3="-2.893024291962e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105569799248e1" y3="6.358767129197e0" z3="2.597477608142e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229785629191e1" y3="7.079198630857e0" z3="1.918040067000e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475498203161e1" y3="4.265643296625e0" z3="2.335423789287e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350839660060e1" y3="4.981248348714e0" z3="1.986346778774e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351009516762e1" y3="6.381506053741e0" z3="1.289441126884e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473743112092e1" y3="7.089611587904e0" z3="-1.134744813974e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719305954608e1" y3="4.254132440985e0" z3="8.770010428909e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596669295539e1" y3="4.962895953398e0" z3="-9.535511896132e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596532918075e1" y3="6.379474751804e0" z3="-2.188782762437e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716048627473e1" y3="7.080984768662e0" z3="7.335281288860e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963237610428e1" y3="4.271562878325e0" z3="3.933617811495e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841958458084e1" y3="4.962737360835e0" z3="-1.466194988695e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843342466534e1" y3="6.349484450365e0" z3="7.154843623205e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967347325058e1" y3="7.082457271294e0" z3="4.720393194923e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.552113394160e-3" y3="8.484722048467e0" z3="3.265526901585e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246959890126e0" y3="9.209629617025e0" z3="2.146317863346e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248072950884e0" y3="1.064477244561e1" z3="1.647940444307e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.464955673106e-3" y3="1.136491465674e1" z3="2.984811479813e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.441850924208e0" y3="8.515784932384e0" z3="1.047117093525e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244597455729e0" y3="9.201905630554e0" z3="4.522235195895e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248389220306e0" y3="1.065336489280e1" z3="4.812876974858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456109145547e0" y3="1.134292007487e1" z3="-1.999136632044e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924938939256e0" y3="8.517555864611e0" z3="1.969985743342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681934878805e0" y3="9.238552661124e0" z3="2.621387091027e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683109700632e0" y3="1.063589927211e1" z3="-3.175133255065e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908759542269e0" y3="1.134413563680e1" z3="-5.788522602101e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370718628201e0" y3="8.483788760565e0" z3="3.663808850293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122095175531e0" y3="9.206475052494e0" z3="3.629657313211e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118234312491e0" y3="1.065111458669e1" z3="3.825199972676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371493976066e0" y3="1.136521921606e1" z3="2.541311107452e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805332027639e0" y3="8.520035991317e0" z3="3.276005326512e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610345186185e0" y3="9.211098363786e0" z3="1.220265303058e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612671999478e0" y3="1.064595433113e1" z3="1.643279280282e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825528584787e0" y3="1.134360850392e1" z3="-3.442467386610e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229250216549e1" y3="8.515814928058e0" z3="7.894523040356e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105557172304e1" y3="9.240012331415e0" z3="3.195261438678e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105251181380e1" y3="1.063617619867e1" z3="-5.798468051823e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227817775936e1" y3="1.134343704447e1" z3="-1.426896112195e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474113403898e1" y3="8.485317362472e0" z3="3.129852875701e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349252543920e1" y3="9.198097323597e0" z3="3.937629484637e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348115343870e1" y3="1.065816761408e1" z3="5.967149551747e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474467593973e1" y3="1.136745511958e1" z3="3.667236922523e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717818849545e1" y3="8.524573444129e0" z3="4.854730475317e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597685400461e1" y3="9.209981185361e0" z3="1.013346061104e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598193861432e1" y3="1.064459976114e1" z3="1.332058125606e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719470314308e1" y3="1.134258820841e1" z3="-7.518114402112e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966360117977e1" y3="8.516191136416e0" z3="1.564277525414e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842322956732e1" y3="9.233323660753e0" z3="1.654133921660e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842293412250e1" y3="1.063563656562e1" z3="-9.385121886791e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964963045375e1" y3="1.134379667457e1" z3="-2.059563436112e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.808227877797e-3" y3="1.276322801992e1" z3="-7.433286071547e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231542401932e0" y3="1.347215513961e1" z3="-1.336778589735e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234867183819e0" y3="1.487334017755e1" z3="7.346719475881e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.334546791891e-3" y3="1.558709850669e1" z3="8.826262608464e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453313031813e0" y3="1.274371823177e1" z3="6.127552109086e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209315553347e0" y3="1.346018999905e1" z3="6.704729250793e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213016974764e0" y3="1.489610216768e1" z3="5.003570311511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453758901495e0" y3="1.561817179520e1" z3="8.816329233772e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911424018120e0" y3="1.276199671638e1" z3="-6.303774793891e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700675894015e0" y3="1.345844722110e1" z3="7.415395972509e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701055991347e0" y3="1.489913923339e1" z3="8.718249315557e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900807557219e0" y3="1.558940118436e1" z3="3.707806788250e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366678395336e0" y3="1.276310829376e1" z3="-2.836865793993e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139569265548e0" y3="1.347209178770e1" z3="1.778198284448e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139378703762e0" y3="1.487597490294e1" z3="2.820210130038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379738868910e0" y3="1.558559042895e1" z3="7.054348383977e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821824688548e0" y3="1.274268531548e1" z3="7.183882024609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580316711115e0" y3="1.346136900762e1" z3="5.425314556284e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579167584811e0" y3="1.489770179820e1" z3="6.842724744214e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821952214848e0" y3="1.561706746114e1" z3="8.167783108216e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228183603075e1" y3="1.276186534042e1" z3="-1.079095583520e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106930411543e1" y3="1.345803327374e1" z3="8.217013758403e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106797462573e1" y3="1.489968456825e1" z3="8.626598615660e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227019080398e1" y3="1.558561585857e1" z3="6.945997898048e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473520549210e1" y3="1.276333519021e1" z3="-1.427516082693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350824593826e1" y3="1.347218564228e1" z3="8.511666025288e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350922054225e1" y3="1.487517499377e1" z3="3.771451645776e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474721267070e1" y3="1.559121227468e1" z3="3.364618996494e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719414697537e1" y3="1.274450901335e1" z3="6.937805491461e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595043606322e1" y3="1.345938815401e1" z3="6.805729548326e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594766148697e1" y3="1.489891016002e1" z3="8.314647071286e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719437249689e1" y3="1.561879221032e1" z3="8.054859469121e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965120782856e1" y3="1.276170781629e1" z3="-1.083152997614e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843920669404e1" y3="1.345977376288e1" z3="7.230937112798e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844166767118e1" y3="1.489912758049e1" z3="8.520101883480e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964301889985e1" y3="1.559335684620e1" z3="2.572403857731e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.009943609747e-2" y3="1.702829641259e1" z3="1.504023411498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237409825393e0" y3="1.774071702675e1" z3="1.139760154478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230779010116e0" y3="1.914402099865e1" z3="-8.561718474183e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.899283887711e-3" y3="1.985166244172e1" z3="3.943286316059e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453406132023e0" y3="1.701738527783e1" z3="-2.056021113932e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229310228938e0" y3="1.772583627711e1" z3="-3.317196250034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224709341562e0" y3="1.914294535014e1" z3="-7.442605558159e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453040803583e0" y3="1.985004906961e1" z3="-1.085800358153e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890712492218e0" y3="1.702179972516e1" z3="1.065972513444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682313715774e0" y3="1.772542127169e1" z3="-9.463473125435e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683130687727e0" y3="1.914446024542e1" z3="-2.106832581793e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910857938116e0" y3="1.985094572617e1" z3="-3.051759871186e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388105420406e0" y3="1.702015977109e1" z3="1.198584965952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135446828591e0" y3="1.774892225874e1" z3="1.659913633797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140102885349e0" y3="1.914624539543e1" z3="-3.548341474373e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367860484322e0" y3="1.985072049833e1" z3="-9.893503196044e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824366729423e0" y3="1.701698277096e1" z3="-1.725388316991e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597351866448e0" y3="1.772655004807e1" z3="-2.608832220446e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595284050422e0" y3="1.914355972484e1" z3="-3.290014662102e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822384708422e0" y3="1.985031867164e1" z3="-7.781392844746e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226139706407e1" y3="1.702125065840e1" z3="1.225938695267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105014777094e1" y3="1.772678182594e1" z3="-2.675347198718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105336143531e1" y3="1.914389707522e1" z3="-1.788214332172e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228027997780e1" y3="1.985106196829e1" z3="-2.669534360369e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475558846154e1" y3="1.702272639868e1" z3="9.714419545640e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351584460277e1" y3="1.774392064500e1" z3="1.378281965634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350806973573e1" y3="1.914601780674e1" z3="-2.722602533916e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473796167730e1" y3="1.985031688526e1" z3="-5.769826190741e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719348014841e1" y3="1.701702068495e1" z3="-1.921106222234e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596589617581e1" y3="1.772471892808e1" z3="-5.851613921932e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596474664737e1" y3="1.914395632230e1" z3="-2.303250720829e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719171826766e1" y3="1.985057322224e1" z3="-2.106505023961e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963887312838e1" y3="1.702261312674e1" z3="4.968051608684e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842349327577e1" y3="1.772412579323e1" z3="7.161320860693e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842343901732e1" y3="1.914498535674e1" z3="1.351710180032e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965001130359e1" y3="1.985104387863e1" z3="-3.270813071916e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.667139617879e-1" y3="1.638270852738e1" z3="-6.171233888966e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.191915035253e0" y3="1.653511667572e1" z3="-4.699247635764e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340481396271e1" y3="1.649305742916e1" z3="-5.071501403047e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.469556977945e0" y3="1.421684454096e1" z3="-3.519695004466e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.894750312082e0" y3="1.419689801926e1" z3="-3.686006338839e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718349297680e1" y3="1.421401908713e1" z3="-3.504207609260e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.451374783328e-1" y3="9.910404875297e0" z3="-1.234525971033e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.269015588866e0" y3="9.881376253386e0" z3="-1.264265153706e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.455339969443e1" y3="9.957582250046e0" z3="-1.159580417634e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.729491182277e0" y3="7.768942370735e0" z3="-1.249437726213e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095374402896e1" y3="7.815300813698e0" z3="-1.175140216865e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830930155595e1" y3="7.625346265508e0" z3="-1.545589043612e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.341746329131e0" y3="3.289000271156e0" z3="-1.672419864903e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.065772420761e0" y3="3.327192020047e0" z3="-1.595566048988e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348224202823e1" y3="3.439504688777e0" z3="-1.379227788303e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.335343309785e0" y3="1.275615123998e0" z3="-1.465452986993e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.754417609663e0" y3="1.280741220320e0" z3="-1.450373432348e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709373182269e1" y3="1.216923535158e0" z3="-1.578710156568e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.002,-.0013,-.0012;-1.2331,.7101,-.002;-1.2106,2.0821,.0086;.0164,2.8296,.0039;2.4643,-.0297,.006;1.1924,.6974,.0068;1.2138,2.139,.0035;2.4559,2.854,.0017;4.912,-.0008,.0003;3.7047,.6995,.0031;3.6951,2.1323,0;4.8796,2.8353,.0061;7.3679,-.0008,-.0006;6.1379,.7086,-.0023;6.1522,2.0877,.0081;7.3858,2.8304,.0043;9.8321,-.0304,.0058;8.5661,.7007,.0056;8.5835,2.1368,.0027;9.8248,2.8542,.0016;12.2817,-.0007,0;11.0757,.6987,.0037;11.0643,2.1343,.001;12.2576,2.8293,.0044;14.7376,-.0018,-.0014;13.5087,.7082,-.0015;13.5117,2.0995,.0054;14.7534,2.8298,.0034;17.2084,-.0362,.0076;15.9305,.7047,.007;15.9528,2.139,.0032;17.1941,2.8522,.0016;19.6514,-.001,.0001;18.4481,.6993,.0042;18.4357,2.1318,-.0005;19.6109,2.8383,.0068;.0093,4.2631,.0009;-1.2303,4.9748,.0008;-1.23,6.3804,.0001;-.0015,7.0888,-.0008;2.4536,4.255,.0002;1.2261,4.9625,.0002;1.2245,6.3807,-.0001;2.4338,7.0786,.0027;4.8925,4.2706,.0032;3.6818,4.9613,-.0004;3.6801,6.3576,.003;4.9337,7.0774,.0038;7.3814,4.2644,.0014;6.1393,4.9768,.001;6.141,6.3804,.0001;7.3675,7.089,-.0007;9.8237,4.2546,0;8.5965,4.9629,.0003;8.5939,6.3807,-.0004;9.8021,7.0734,.0036;12.2616,4.2682,.0029;11.0501,4.9619,-.0003;11.0557,6.3588,.0026;12.2979,7.0792,.0019;14.755,4.2656,.0023;13.5084,4.9812,.002;13.5101,6.3815,.0001;14.7374,7.0896,-.0001;17.1931,4.2541,0;15.9667,4.9629,-.0001;15.9653,6.3795,-.0022;17.1605,7.081,.0073;19.6324,4.2716,.0039;18.4196,4.9627,-.0015;18.4334,6.3495,.0072;19.6735,7.0825,.0047;-.0066,8.4847,.0033;-1.247,9.2096,.0021;-1.2481,10.6448,.0016;-.0075,11.3649,.003;2.4419,8.5158,.001;1.2446,9.2019,.0045;1.2484,10.6534,.0048;2.4561,11.3429,-.002;4.9249,8.5176,.002;3.6819,9.2386,.0026;3.6831,10.6359,-.0003;4.9088,11.3441,-.0006;7.3707,8.4838,.0037;6.1221,9.2065,.0036;6.1182,10.6511,.0038;7.3715,11.3652,.0025;9.8053,8.52,.0033;8.6103,9.2111,.0012;8.6127,10.646,.0016;9.8255,11.3436,-.0003;12.2925,8.5158,.0008;11.0556,9.24,.0032;11.0525,10.6362,-.0006;12.2782,11.3434,-.0014;14.7411,8.4853,.0031;13.4925,9.1981,.0039;13.4812,10.6582,.006;14.7447,11.3675,.0037;17.1782,8.5246,.0049;15.9769,9.21,.001;15.9819,10.6446,.0013;17.1947,11.3426,-.0008;19.6636,8.5162,.0016;18.4232,9.2333,.0017;18.4229,10.6356,0;19.6496,11.3438,-.0002;-.0018,12.7632,-.0007;-1.2315,13.4722,-.0001;-1.2349,14.8733,.0073;.0033,15.5871,.0088;2.4533,12.7437,.0061;1.2093,13.4602,.0067;1.213,14.8961,.005;2.4538,15.6182,.0088;4.9114,12.762,-.0006;3.7007,13.4584,.0074;3.7011,14.8991,.0087;4.9008,15.5894,.0037;7.3667,12.7631,-.0003;6.1396,13.4721,.0002;6.1394,14.876,.0028;7.3797,15.5856,.0071;9.8218,12.7427,.0072;8.5803,13.4614,.0054;8.5792,14.8977,.0068;9.822,15.6171,.0082;12.2818,12.7619,-.0011;11.0693,13.458,.0082;11.068,14.8997,.0086;12.2702,15.5856,.0069;14.7352,12.7633,-.0014;13.5082,13.4722,.0001;13.5092,14.8752,.0038;14.7472,15.5912,.0034;17.1941,12.7445,.0069;15.9504,13.4594,.0068;15.9477,14.8989,.0083;17.1944,15.6188,.0081;19.6512,12.7617,-.0011;18.4392,13.4598,.0072;18.4417,14.8991,.0085;19.643,15.5934,.0026;.0101,17.0283,.015;-1.2374,17.7407,.0114;-1.2308,19.144,-.0009;-.0019,19.8517,0;2.4534,17.0174,-.0021;1.2293,17.7258,-.0033;1.2247,19.1429,-.0001;2.453,19.85,-.0011;4.8907,17.0218,.0107;3.6823,17.7254,-.0009;3.6831,19.1445,-.0002;4.9109,19.8509,0;7.3881,17.0202,.012;6.1354,17.7489,.0166;6.1401,19.1462,-.0035;7.3679,19.8507,-.0001;9.8244,17.017,-.0017;8.5974,17.7266,-.0026;8.5953,19.1436,-.0003;9.8224,19.8503,-.0008;12.2614,17.0213,.0123;11.0501,17.7268,-.0027;11.0534,19.1439,-.0002;12.2803,19.8511,-.0003;14.7556,17.0227,.0097;13.5158,17.7439,.0138;13.5081,19.146,-.0027;14.738,19.8503,-.0001;17.1935,17.017,-.0019;15.9659,17.7247,-.0006;15.9647,19.144,-.0002;17.1917,19.8506,-.0021;19.6389,17.0226,.005;18.4235,17.7241,.0007;18.4234,19.145,.0001;19.65,19.851,-.0003;-.9667,16.3827,-.6171;6.1919,16.5351,-.4699;13.4048,16.4931,-.5072;2.4696,14.2168,-.352;9.8948,14.1969,-.3686;17.1835,14.214,-.3504;.1451,9.9104,-.1235;7.269,9.8814,-.1264;14.5534,9.9576,-.116;3.7295,7.7689,-.1249;10.9537,7.8153,-.1175;18.3093,7.6253,-.1546;-1.3417,3.289,-.1672;6.0658,3.3272,-.1596;13.4822,3.4395,-.1379;2.3353,1.2756,-.1465;9.7544,1.2807,-.145;17.0937,1.2169,-.1579;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="3">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.039592094750e-3" y3="-1.323424992263e-3" z3="-1.199058984906e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233104411495e0" y3="7.100629585665e-1" z3="-2.030740057300e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210582779976e0" y3="2.082058842632e0" z3="8.606464327575e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.635035189575e-2" y3="2.829622415798e0" z3="3.928638747636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464273607999e0" y3="-2.968712217496e-2" z3="5.985152300500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.192378703129e0" y3="6.974373702453e-1" z3="6.762095174509e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213771257683e0" y3="2.139033413024e0" z3="3.503973080984e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455948190804e0" y3="2.854005578403e0" z3="1.651495246363e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911953597457e0" y3="-7.648114334671e-4" z3="2.507611609764e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704684951773e0" y3="6.995493424253e-1" z3="3.070711861624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695113238876e0" y3="2.132302958122e0" z3="-2.815688872932e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.879587616807e0" y3="2.835262694246e0" z3="6.067767576322e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367916570214e0" y3="-8.444934376397e-4" z3="-5.903645410714e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137868126351e0" y3="7.086079958185e-1" z3="-2.349715381988e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152202900925e0" y3="2.087747787089e0" z3="8.138041754747e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385823444279e0" y3="2.830407630573e0" z3="4.263487219050e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832116839704e0" y3="-3.044611913194e-2" z3="5.789972657675e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.566118155705e0" y3="7.006622073355e-1" z3="5.564385030631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583472245445e0" y3="2.136754142451e0" z3="2.688601251902e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824780847963e0" y3="2.854199250570e0" z3="1.584705259656e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228170929663e1" y3="-6.614352191296e-4" z3="-2.750816483568e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107571304165e1" y3="6.987301494416e-1" z3="3.733099610379e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106425066165e1" y3="2.134253335004e0" z3="9.948014060774e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225762007078e1" y3="2.829298420794e0" z3="4.440363782844e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473761455960e1" y3="-1.764389142359e-3" z3="-1.445410755406e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350873949807e1" y3="7.082058845108e-1" z3="-1.476128970268e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351169996993e1" y3="2.099532668266e0" z3="5.411125523526e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475335487233e1" y3="2.829784616507e0" z3="3.425387330572e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720840748845e1" y3="-3.617303220790e-2" z3="7.638929074062e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593045811129e1" y3="7.046501653618e-1" z3="6.969505388770e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595275116090e1" y3="2.138968975583e0" z3="3.213688110832e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719413553609e1" y3="2.852245927163e0" z3="1.567801309077e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965143330575e1" y3="-1.022037648727e-3" z3="8.673856596745e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844808783415e1" y3="6.992861419876e-1" z3="4.238143873364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843570402681e1" y3="2.131770312504e0" z3="-5.161743236780e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961090357744e1" y3="2.838346000008e0" z3="6.820475819664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.315169728752e-3" y3="4.263058527512e0" z3="9.254443963896e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230307678316e0" y3="4.974817259275e0" z3="8.021925422357e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230047494132e0" y3="6.380403927226e0" z3="1.087442399187e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.522795636751e-3" y3="7.088785572865e0" z3="-7.583750288370e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453551745665e0" y3="4.255014855373e0" z3="1.549600163324e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226118592825e0" y3="4.962545687196e0" z3="2.372004369024e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224481059669e0" y3="6.380696866382e0" z3="-5.923688876934e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433777980519e0" y3="7.078556711622e0" z3="2.733866434653e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892501425239e0" y3="4.270552663783e0" z3="3.167508133704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681776940513e0" y3="4.961283516881e0" z3="-3.833695365573e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680135478044e0" y3="6.357647160185e0" z3="3.014699395038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933663426453e0" y3="7.077405994001e0" z3="3.776638452119e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381441701008e0" y3="4.264387389414e0" z3="1.420162487956e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139303230804e0" y3="4.976769596283e0" z3="1.028985589832e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141046727189e0" y3="6.380444176428e0" z3="6.792080962582e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367514410317e0" y3="7.089004808511e0" z3="-6.916259302760e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823709178258e0" y3="4.254576672734e0" z3="-1.763282978787e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596487945172e0" y3="4.962870696423e0" z3="2.783753215850e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593949931530e0" y3="6.380682762959e0" z3="-4.082790858307e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.802119074707e0" y3="7.073427392387e0" z3="3.649840435407e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226164586143e1" y3="4.268231173450e0" z3="2.940010141334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105011129622e1" y3="4.961920382396e0" z3="-2.893024291962e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105569799248e1" y3="6.358767129197e0" z3="2.597477608142e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229785629191e1" y3="7.079198630857e0" z3="1.918040067000e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475498203161e1" y3="4.265643296625e0" z3="2.335423789287e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350839660060e1" y3="4.981248348714e0" z3="1.986346778774e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351009516762e1" y3="6.381506053741e0" z3="1.289441126884e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473743112092e1" y3="7.089611587904e0" z3="-1.134744813974e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719305954608e1" y3="4.254132440985e0" z3="8.770010428909e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596669295539e1" y3="4.962895953398e0" z3="-9.535511896132e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596532918075e1" y3="6.379474751804e0" z3="-2.188782762437e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716048627473e1" y3="7.080984768662e0" z3="7.335281288860e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963237610428e1" y3="4.271562878325e0" z3="3.933617811495e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841958458084e1" y3="4.962737360835e0" z3="-1.466194988695e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843342466534e1" y3="6.349484450365e0" z3="7.154843623205e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967347325058e1" y3="7.082457271294e0" z3="4.720393194923e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.552113394160e-3" y3="8.484722048467e0" z3="3.265526901585e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246959890126e0" y3="9.209629617025e0" z3="2.146317863346e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248072950884e0" y3="1.064477244561e1" z3="1.647940444307e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.464955673106e-3" y3="1.136491465674e1" z3="2.984811479813e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.441850924208e0" y3="8.515784932384e0" z3="1.047117093525e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244597455729e0" y3="9.201905630554e0" z3="4.522235195895e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248389220306e0" y3="1.065336489280e1" z3="4.812876974858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456109145547e0" y3="1.134292007487e1" z3="-1.999136632044e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924938939256e0" y3="8.517555864611e0" z3="1.969985743342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681934878805e0" y3="9.238552661124e0" z3="2.621387091027e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683109700632e0" y3="1.063589927211e1" z3="-3.175133255065e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908759542269e0" y3="1.134413563680e1" z3="-5.788522602101e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370718628201e0" y3="8.483788760565e0" z3="3.663808850293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122095175531e0" y3="9.206475052494e0" z3="3.629657313211e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118234312491e0" y3="1.065111458669e1" z3="3.825199972676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371493976066e0" y3="1.136521921606e1" z3="2.541311107452e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805332027639e0" y3="8.520035991317e0" z3="3.276005326512e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610345186185e0" y3="9.211098363786e0" z3="1.220265303058e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612671999478e0" y3="1.064595433113e1" z3="1.643279280282e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825528584787e0" y3="1.134360850392e1" z3="-3.442467386610e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229250216549e1" y3="8.515814928058e0" z3="7.894523040356e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105557172304e1" y3="9.240012331415e0" z3="3.195261438678e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105251181380e1" y3="1.063617619867e1" z3="-5.798468051823e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227817775936e1" y3="1.134343704447e1" z3="-1.426896112195e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474113403898e1" y3="8.485317362472e0" z3="3.129852875701e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349252543920e1" y3="9.198097323597e0" z3="3.937629484637e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348115343870e1" y3="1.065816761408e1" z3="5.967149551747e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474467593973e1" y3="1.136745511958e1" z3="3.667236922523e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717818849545e1" y3="8.524573444129e0" z3="4.854730475317e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597685400461e1" y3="9.209981185361e0" z3="1.013346061104e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598193861432e1" y3="1.064459976114e1" z3="1.332058125606e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719470314308e1" y3="1.134258820841e1" z3="-7.518114402112e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966360117977e1" y3="8.516191136416e0" z3="1.564277525414e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842322956732e1" y3="9.233323660753e0" z3="1.654133921660e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842293412250e1" y3="1.063563656562e1" z3="-9.385121886791e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964963045375e1" y3="1.134379667457e1" z3="-2.059563436112e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.808227877797e-3" y3="1.276322801992e1" z3="-7.433286071547e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231542401932e0" y3="1.347215513961e1" z3="-1.336778589735e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234867183819e0" y3="1.487334017755e1" z3="7.346719475881e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.334546791891e-3" y3="1.558709850669e1" z3="8.826262608464e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453313031813e0" y3="1.274371823177e1" z3="6.127552109086e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209315553347e0" y3="1.346018999905e1" z3="6.704729250793e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213016974764e0" y3="1.489610216768e1" z3="5.003570311511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453758901495e0" y3="1.561817179520e1" z3="8.816329233772e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911424018120e0" y3="1.276199671638e1" z3="-6.303774793891e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700675894015e0" y3="1.345844722110e1" z3="7.415395972509e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701055991347e0" y3="1.489913923339e1" z3="8.718249315557e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900807557219e0" y3="1.558940118436e1" z3="3.707806788250e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366678395336e0" y3="1.276310829376e1" z3="-2.836865793993e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139569265548e0" y3="1.347209178770e1" z3="1.778198284448e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139378703762e0" y3="1.487597490294e1" z3="2.820210130038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379738868910e0" y3="1.558559042895e1" z3="7.054348383977e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821824688548e0" y3="1.274268531548e1" z3="7.183882024609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580316711115e0" y3="1.346136900762e1" z3="5.425314556284e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579167584811e0" y3="1.489770179820e1" z3="6.842724744214e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821952214848e0" y3="1.561706746114e1" z3="8.167783108216e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228183603075e1" y3="1.276186534042e1" z3="-1.079095583520e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106930411543e1" y3="1.345803327374e1" z3="8.217013758403e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106797462573e1" y3="1.489968456825e1" z3="8.626598615660e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227019080398e1" y3="1.558561585857e1" z3="6.945997898048e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473520549210e1" y3="1.276333519021e1" z3="-1.427516082693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350824593826e1" y3="1.347218564228e1" z3="8.511666025288e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350922054225e1" y3="1.487517499377e1" z3="3.771451645776e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474721267070e1" y3="1.559121227468e1" z3="3.364618996494e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719414697537e1" y3="1.274450901335e1" z3="6.937805491461e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595043606322e1" y3="1.345938815401e1" z3="6.805729548326e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594766148697e1" y3="1.489891016002e1" z3="8.314647071286e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719437249689e1" y3="1.561879221032e1" z3="8.054859469121e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965120782856e1" y3="1.276170781629e1" z3="-1.083152997614e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843920669404e1" y3="1.345977376288e1" z3="7.230937112798e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844166767118e1" y3="1.489912758049e1" z3="8.520101883480e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964301889985e1" y3="1.559335684620e1" z3="2.572403857731e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.009943609747e-2" y3="1.702829641259e1" z3="1.504023411498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237409825393e0" y3="1.774071702675e1" z3="1.139760154478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230779010116e0" y3="1.914402099865e1" z3="-8.561718474183e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.899283887711e-3" y3="1.985166244172e1" z3="3.943286316059e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453406132023e0" y3="1.701738527783e1" z3="-2.056021113932e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229310228938e0" y3="1.772583627711e1" z3="-3.317196250034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224709341562e0" y3="1.914294535014e1" z3="-7.442605558159e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453040803583e0" y3="1.985004906961e1" z3="-1.085800358153e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890712492218e0" y3="1.702179972516e1" z3="1.065972513444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682313715774e0" y3="1.772542127169e1" z3="-9.463473125435e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683130687727e0" y3="1.914446024542e1" z3="-2.106832581793e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910857938116e0" y3="1.985094572617e1" z3="-3.051759871186e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388105420406e0" y3="1.702015977109e1" z3="1.198584965952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135446828591e0" y3="1.774892225874e1" z3="1.659913633797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140102885349e0" y3="1.914624539543e1" z3="-3.548341474373e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367860484322e0" y3="1.985072049833e1" z3="-9.893503196044e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824366729423e0" y3="1.701698277096e1" z3="-1.725388316991e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597351866448e0" y3="1.772655004807e1" z3="-2.608832220446e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595284050422e0" y3="1.914355972484e1" z3="-3.290014662102e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822384708422e0" y3="1.985031867164e1" z3="-7.781392844746e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226139706407e1" y3="1.702125065840e1" z3="1.225938695267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105014777094e1" y3="1.772678182594e1" z3="-2.675347198718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105336143531e1" y3="1.914389707522e1" z3="-1.788214332172e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228027997780e1" y3="1.985106196829e1" z3="-2.669534360369e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475558846154e1" y3="1.702272639868e1" z3="9.714419545640e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351584460277e1" y3="1.774392064500e1" z3="1.378281965634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350806973573e1" y3="1.914601780674e1" z3="-2.722602533916e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473796167730e1" y3="1.985031688526e1" z3="-5.769826190741e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719348014841e1" y3="1.701702068495e1" z3="-1.921106222234e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596589617581e1" y3="1.772471892808e1" z3="-5.851613921932e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596474664737e1" y3="1.914395632230e1" z3="-2.303250720829e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719171826766e1" y3="1.985057322224e1" z3="-2.106505023961e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963887312838e1" y3="1.702261312674e1" z3="4.968051608684e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842349327577e1" y3="1.772412579323e1" z3="7.161320860693e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842343901732e1" y3="1.914498535674e1" z3="1.351710180032e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965001130359e1" y3="1.985104387863e1" z3="-3.270813071916e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.667139617879e-1" y3="1.638270852738e1" z3="-6.171233888966e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.191915035253e0" y3="1.653511667572e1" z3="-4.699247635764e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340481396271e1" y3="1.649305742916e1" z3="-5.071501403047e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.469556977945e0" y3="1.421684454096e1" z3="-3.519695004466e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.894750312082e0" y3="1.419689801926e1" z3="-3.686006338839e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718349297680e1" y3="1.421401908713e1" z3="-3.504207609260e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.451374783328e-1" y3="9.910404875297e0" z3="-1.234525971033e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.269015588866e0" y3="9.881376253386e0" z3="-1.264265153706e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.455339969443e1" y3="9.957582250046e0" z3="-1.159580417634e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.729491182277e0" y3="7.768942370735e0" z3="-1.249437726213e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095374402896e1" y3="7.815300813698e0" z3="-1.175140216865e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830930155595e1" y3="7.625346265508e0" z3="-1.545589043612e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.341746329131e0" y3="3.289000271156e0" z3="-1.672419864903e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.065772420761e0" y3="3.327192020047e0" z3="-1.595566048988e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348224202823e1" y3="3.439504688777e0" z3="-1.379227788303e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.335343309785e0" y3="1.275615123998e0" z3="-1.465452986993e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.754417609663e0" y3="1.280741220320e0" z3="-1.450373432348e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709373182269e1" y3="1.216923535158e0" z3="-1.578710156568e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.002,-.0013,-.0012;-1.2331,.7101,-.002;-1.2106,2.0821,.0086;.0164,2.8296,.0039;2.4643,-.0297,.006;1.1924,.6974,.0068;1.2138,2.139,.0035;2.4559,2.854,.0017;4.912,-.0008,.0003;3.7047,.6995,.0031;3.6951,2.1323,0;4.8796,2.8353,.0061;7.3679,-.0008,-.0006;6.1379,.7086,-.0023;6.1522,2.0877,.0081;7.3858,2.8304,.0043;9.8321,-.0304,.0058;8.5661,.7007,.0056;8.5835,2.1368,.0027;9.8248,2.8542,.0016;12.2817,-.0007,0;11.0757,.6987,.0037;11.0643,2.1343,.001;12.2576,2.8293,.0044;14.7376,-.0018,-.0014;13.5087,.7082,-.0015;13.5117,2.0995,.0054;14.7534,2.8298,.0034;17.2084,-.0362,.0076;15.9305,.7047,.007;15.9528,2.139,.0032;17.1941,2.8522,.0016;19.6514,-.001,.0001;18.4481,.6993,.0042;18.4357,2.1318,-.0005;19.6109,2.8383,.0068;.0093,4.2631,.0009;-1.2303,4.9748,.0008;-1.23,6.3804,.0001;-.0015,7.0888,-.0008;2.4536,4.255,.0002;1.2261,4.9625,.0002;1.2245,6.3807,-.0001;2.4338,7.0786,.0027;4.8925,4.2706,.0032;3.6818,4.9613,-.0004;3.6801,6.3576,.003;4.9337,7.0774,.0038;7.3814,4.2644,.0014;6.1393,4.9768,.001;6.141,6.3804,.0001;7.3675,7.089,-.0007;9.8237,4.2546,0;8.5965,4.9629,.0003;8.5939,6.3807,-.0004;9.8021,7.0734,.0036;12.2616,4.2682,.0029;11.0501,4.9619,-.0003;11.0557,6.3588,.0026;12.2979,7.0792,.0019;14.755,4.2656,.0023;13.5084,4.9812,.002;13.5101,6.3815,.0001;14.7374,7.0896,-.0001;17.1931,4.2541,0;15.9667,4.9629,-.0001;15.9653,6.3795,-.0022;17.1605,7.081,.0073;19.6324,4.2716,.0039;18.4196,4.9627,-.0015;18.4334,6.3495,.0072;19.6735,7.0825,.0047;-.0066,8.4847,.0033;-1.247,9.2096,.0021;-1.2481,10.6448,.0016;-.0075,11.3649,.003;2.4419,8.5158,.001;1.2446,9.2019,.0045;1.2484,10.6534,.0048;2.4561,11.3429,-.002;4.9249,8.5176,.002;3.6819,9.2386,.0026;3.6831,10.6359,-.0003;4.9088,11.3441,-.0006;7.3707,8.4838,.0037;6.1221,9.2065,.0036;6.1182,10.6511,.0038;7.3715,11.3652,.0025;9.8053,8.52,.0033;8.6103,9.2111,.0012;8.6127,10.646,.0016;9.8255,11.3436,-.0003;12.2925,8.5158,.0008;11.0556,9.24,.0032;11.0525,10.6362,-.0006;12.2782,11.3434,-.0014;14.7411,8.4853,.0031;13.4925,9.1981,.0039;13.4812,10.6582,.006;14.7447,11.3675,.0037;17.1782,8.5246,.0049;15.9769,9.21,.001;15.9819,10.6446,.0013;17.1947,11.3426,-.0008;19.6636,8.5162,.0016;18.4232,9.2333,.0017;18.4229,10.6356,0;19.6496,11.3438,-.0002;-.0018,12.7632,-.0007;-1.2315,13.4722,-.0001;-1.2349,14.8733,.0073;.0033,15.5871,.0088;2.4533,12.7437,.0061;1.2093,13.4602,.0067;1.213,14.8961,.005;2.4538,15.6182,.0088;4.9114,12.762,-.0006;3.7007,13.4584,.0074;3.7011,14.8991,.0087;4.9008,15.5894,.0037;7.3667,12.7631,-.0003;6.1396,13.4721,.0002;6.1394,14.876,.0028;7.3797,15.5856,.0071;9.8218,12.7427,.0072;8.5803,13.4614,.0054;8.5792,14.8977,.0068;9.822,15.6171,.0082;12.2818,12.7619,-.0011;11.0693,13.458,.0082;11.068,14.8997,.0086;12.2702,15.5856,.0069;14.7352,12.7633,-.0014;13.5082,13.4722,.0001;13.5092,14.8752,.0038;14.7472,15.5912,.0034;17.1941,12.7445,.0069;15.9504,13.4594,.0068;15.9477,14.8989,.0083;17.1944,15.6188,.0081;19.6512,12.7617,-.0011;18.4392,13.4598,.0072;18.4417,14.8991,.0085;19.643,15.5934,.0026;.0101,17.0283,.015;-1.2374,17.7407,.0114;-1.2308,19.144,-.0009;-.0019,19.8517,0;2.4534,17.0174,-.0021;1.2293,17.7258,-.0033;1.2247,19.1429,-.0001;2.453,19.85,-.0011;4.8907,17.0218,.0107;3.6823,17.7254,-.0009;3.6831,19.1445,-.0002;4.9109,19.8509,0;7.3881,17.0202,.012;6.1354,17.7489,.0166;6.1401,19.1462,-.0035;7.3679,19.8507,-.0001;9.8244,17.017,-.0017;8.5974,17.7266,-.0026;8.5953,19.1436,-.0003;9.8224,19.8503,-.0008;12.2614,17.0213,.0123;11.0501,17.7268,-.0027;11.0534,19.1439,-.0002;12.2803,19.8511,-.0003;14.7556,17.0227,.0097;13.5158,17.7439,.0138;13.5081,19.146,-.0027;14.738,19.8503,-.0001;17.1935,17.017,-.0019;15.9659,17.7247,-.0006;15.9647,19.144,-.0002;17.1917,19.8506,-.0021;19.6389,17.0226,.005;18.4235,17.7241,.0007;18.4234,19.145,.0001;19.65,19.851,-.0003;-.9667,16.3827,-.6171;6.1919,16.5351,-.4699;13.4048,16.4931,-.5072;2.4696,14.2168,-.352;9.8948,14.1969,-.3686;17.1835,14.214,-.3504;.1451,9.9104,-.1235;7.269,9.8814,-.1264;14.5534,9.9576,-.116;3.7295,7.7689,-.1249;10.9537,7.8153,-.1175;18.3093,7.6253,-.1546;-1.3417,3.289,-.1672;6.0658,3.3272,-.1596;13.4822,3.4395,-.1379;2.3353,1.2756,-.1465;9.7544,1.2807,-.145;17.0937,1.2169,-.1579;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.5368186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35460.8010947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5395403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35471.0499990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.3316670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4447951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4969916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35463.1660313</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5125252</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4796497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35464.7319831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5088351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4876120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35466.1796516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5115312</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4737436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35467.8517284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5059601</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4684192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35468.9327179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5148965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4661390</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.3748632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5139199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4648267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4003764</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5144713</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4642022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4472294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5144593</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4643720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.5137254</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5154185</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4641940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.5830014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5158434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4637309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6158727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5154568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4638049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6350699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5158278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4639293</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6446620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5156215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4635718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6492543</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5155469</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4636312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6516866</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5154945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4637036</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6441058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5156402</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4637307</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6423841</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5155883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4636407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6400069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5154925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4636890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6316029</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5156082</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4636859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6243243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5155717</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4636298</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6183379</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5155768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.4636903</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.6116451</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5155882</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35469.474119</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.236782301580e-1 -1.415175475728e0 -8.170128696062e-1 -1.031883522582e0 -5.226956202134e-1 -1.071493060859e0 8.946122710315e0 -1.424850145987e1 3.866006842956e0 8.043131710342e0 -2.575294514061e0 2.238015748553e0 3.896338598829e0 -1.132723288853e1 3.405604743199e0 -1.185483232078e1 -4.122781517978e0 3.715498274580e0 -4.555414962799e0 4.812180306558e0 2.253536324612e0 8.660218031106e-1 8.131896173543e0 1.042394262481e0 8.881772241901e-1 -1.141184846109e0 -4.677976184807e-2 9.144639711689e0 -3.995191708561e0 1.812150622363e0 4.903703564082e0 1.672830982407e0 1.960833737414e-1 -1.137219529227e1 1.370932588601e0 3.173941340507e0 -5.746630425267e-1 -1.066747995817e0 -4.310738586566e-1 -7.280386240408e-1 -9.136970065405e-1 -1.283317445208e0 5.606566587097e0 -1.373884875970e1 4.115453003613e0 7.456207547297e0 -1.980697903851e0 2.400514317410e0 3.381334880366e0 -1.167533008970e1 3.229636693548e0 -1.138804866668e1 
-3.265193718614e0 3.123856039257e0 -4.780484954382e0 3.874301244214e0 1.712345974923e0 4.128498429211e-1 8.109801506308e0 9.953576054443e-1 1.184739031012e0 -9.907284358816e-1 -1.394394753201e-1 9.575570637437e0 -4.364192573613e0 2.149257384265e0 4.580004347162e0 2.558743995929e0 6.692341410188e-1 -8.819096765367e0 -1.978264014710e0 2.523277250852e0 -4.834709304629e-1 -1.564911138355e0 -9.026475628457e-1 -8.184279589590e-2 -7.648479197467e-1 -8.689718323370e-1 1.043371714986e0 -1.129214284219e1 3.120349515299e0 6.273246919038e0 -1.933723105130e0 1.964791631228e0 6.586438118398e0 -1.218568926823e1 3.831848072436e0 -1.301999905057e1 -5.892776525591e-1 3.661623506079e0 -5.036445780910e0 4.739534121926e0 1.955123656184e0 1.762706800729e-1 7.391229794343e0 9.873024387888e-1 8.396592680624e-1 -1.133961962205e0 -6.661756218519e-2 1.079400245629e1 -4.405148977909e0 2.354685631765e0 5.096543482432e0 1.289377176613e0 -3.556727007213e-2 -1.379837447695e1 3.552646235412e0 3.286345214481e0 4.986392474702e0 
3.735242856113e0 6.165512548705e-1 2.285264815926e-1 5.252725696892e0 5.921498895128e-1 8.647436155481e-1 -3.921065402475e-1 -5.550355533726e-2 3.511898685711e-1 -7.850399350915e-1 -4.688609009254e-1 -4.677155497164e-1 4.834479035748e-1 6.150012447447e-3 5.200029547971e-1 2.937499249023e-1 9.071852415043e-2 -9.893441488915e-1 -7.573643427951e-1 -4.519863677790e-2 -8.512874961270e0 -4.911478814076e0 1.654555831124e0 -7.713564671667e0 6.825192719423e0 1.972261212134e0 -8.774266392454e-1 -4.344663882262e-1 -3.424536457623e-1 -1.173414052590e0 -9.684113958659e0 1.756080861052e0 9.152815859153e0 -5.174071089333e0 2.201105696598e0 5.798717541888e0 4.276480399610e0 8.820528354998e-1 -1.248072639051e-1 5.940128579001e0 7.286134775297e-1 1.054593905402e0 -4.305459537312e-1 -4.833384399993e-2 1.280699849998e-2 -6.350460007323e-1 -5.287171275593e-1 -3.164101192053e-1 3.847314362317e-1 -7.239088156554e-2 6.478810914811e-1 3.866362452312e-1 1.131147879110e-1 -1.238834432023e0 -8.178564257459e-1 -3.034251914626e-1 
-8.745413995480e0 -6.775221712434e0 2.176981204312e0 -7.550133230188e0 5.769973909664e0 1.687244374314e0 -1.351181945991e0 -3.650531239174e-1 -2.358221029803e-1 1.375357758582e0 -9.391366194190e0 1.643937526449e0 7.136567071247e0 -4.407249059154e0 1.172681056185e0 7.299852556605e0 4.825953879949e0 1.390646500145e0 -3.043562797843e-1 7.727562968192e0 1.186929565996e0 9.754461158680e-1 1.488744273607e-1 -6.991993302246e-3 1.318568003105e-1 -3.817717557839e-1 -9.704797019304e-2 -4.911041715982e-1 -1.158716800141e-2 -4.656502527216e-2 9.557384185269e-1 3.926869841339e-1 -1.170203160208e-1 -6.100039787207e-1 -1.480771389801e0 -1.190257913739e0 -1.243794933093e1 -1.921205934948e0 3.868606209799e0 -7.895882272058e0 7.262956835195e0 2.316549493665e0 -1.832816242900e0 -6.879366736208e-2 -8.880131467217e-1 5.119104369627e0 -1.138761148122e1 3.696841720502e0 9.673975975068e0 -3.128841235852e0 2.663387271824e0 -1.892952143641e0 -1.028861271467e1 1.995033729181e0 -6.197268963073e0 -2.480564656581e0 1.254254717194e0 
-7.190878507429e0 3.910131169291e0 1.111207358906e0 -2.172321739914e0 8.834535281589e0 1.834103474806e0 -4.938532025382e0 2.770610895270e0 7.334781229779e-1 6.798014412447e0 -5.654580425182e0 2.555013248609e0 8.553908631371e0 7.302665218182e0 2.800624324301e0 1.363301821448e0 -2.763109377254e-1 -1.197183878919e0 5.508971477312e0 3.450113735282e0 1.214389376286e0 -2.387482829963e-1 9.689388495666e0 1.602775968444e0 2.246395499051e-1 4.242845445575e-1 -2.658293676092e-1 -1.296783971369e0 7.080370853841e-1 -3.434631692995e-1 1.234369508307e0 -1.051267743112e1 2.171581596158e0 -6.789246084251e0 -3.801824748632e0 2.116080758072e0 -8.534001444869e0 6.767182351355e0 2.211080257200e0 1.514557527059e0 8.918062264634e0 1.493029695474e0 -7.297068024986e0 4.297355404634e0 2.000541678259e0 5.802470402628e0 -1.861459174054e0 8.239359441895e-1 6.839789663827e0 4.599494647971e0 9.909617321371e-1 9.861467440261e-1 -1.207858185923e-1 -2.176800242146e-1 4.861549641461e0 2.605796043229e0 5.446539598965e-1 1.324430876473e0 
1.011834282407e1 1.964026015441e0 7.600214660832e-2 6.754595940181e-1 -4.386474163056e-1 -1.558506851658e0 4.764055109811e-1 -8.373568426989e-1 1.639659431643e0 -1.041150523261e1 1.910716896052e0 -5.600663468896e0 -7.007381593112e0 2.189556517919e0 -9.743636577014e0 8.893336637697e0 3.250693981796e0 2.928230185922e0 9.881218041460e0 2.166819344206e0 -6.378901016066e0 6.294769309419e0 2.735979824108e0 4.186916692986e0 -2.145982360359e0 5.512165611642e-1 6.793929304201e0 3.898784990478e0 8.497396936808e-1 7.825412340109e-1 -5.154356059504e-1 -4.327219206367e-1 4.884312556172e0 2.771105915094e0 9.543757153308e-1 3.873831066076e-1 7.383807614785e0 1.093045692014e0 3.271131680088e-1 3.793639961197e-1 -9.407945553591e-2 -8.584192247933e-1 5.353733139627e-1 -1.642831823115e-1 -3.033566777409e-1 6.161571752268e-1 -5.298441844220e-1 -3.349762089114e-1 5.794963126898e-1 -1.027526238235e-1 -1.784317901709e0 -6.799676453320e0 3.718205100261e0 1.050900873671e0 -3.419178078466e0 3.970955375588e0 -4.305767381039e-1 
-7.256015346348e0 3.251404962271e0 -6.351062704291e0 -4.211597698871e0 3.623326649347e0 -4.742767723067e0 2.133355981871e0 2.733363895269e0 -2.285424735654e-5 8.346895559390e0 4.602537693682e0 5.833525970379e-1 -4.673832392835e-1 -3.835309186942e-1 7.184980354465e0 -4.711061344044e0 3.862145527698e0 6.978820824996e0 3.359927295199e0 4.543818000875e0 -3.547483793221e0 -2.846037801317e0 1.992772552161e0 -8.358485745249e-1 6.118192546055e-1 -2.469369256243e-1 -2.454779658963e-2 5.426083826585e-1 6.622232579255e-2 3.209041827082e-2 -5.674021766115e0 1.544108275080e0 4.431731747787e0 -4.655681807973e0 3.746546908278e0 -8.917814921043e-1 -7.859168149965e0 3.804107860184e0 -5.885867765591e0 -3.585766210171e0 2.813973504807e0 -6.360947241663e0 2.839717517113e0 3.683534264614e0 -9.256806613195e-1 7.832833258210e0 4.243176685983e0 9.567750071320e-1 -4.595278619998e-1 -5.923860164559e-1 6.555125183930e0 -5.141219553985e0 4.216770203493e0 5.762999734383e0 3.665993061610e0 4.508556639734e0 -3.483797393710e0 
-4.578126276625e0 3.583649278553e0 -1.231989260558e0 6.643074613677e-1 -9.353212008129e-1 -2.841728652868e-1 5.893345300958e-1 1.967910382513e-2 2.690405178243e-1 -5.964001361165e0 1.987935786282e0 3.455814307303e0 -2.079736031946e0 1.760827990445e0 1.746839911507e-1 -7.082249714506e0 3.668323964932e0 -5.741914134867e0 -4.287018227564e0 3.604630630441e0 -6.724044324329e0 3.480241729347e0 4.443134966648e0 2.235100333761e-1 8.442839468637e0 4.153500000937e0 6.050148901683e-1 -7.043207926390e-1 -5.883850630279e-1 6.709312967246e0 -4.212293852080e0 3.798516622110e0 7.531444290510e0 3.572720186801e0 4.479780617412e0 -2.556863445825e0 -1.213707667259e0 1.348030369463e0 3.502572990422e0 4.221252422775e0 6.658692885355e0 -2.696649412088e0 6.426978262532e0 5.534653168951e0 -1.263614203185e-1 5.621055024141e-1 -3.168737937381e-1 2.617984050457e-1 1.351883936999e-1 1.985678783764e-3 -4.331493869244e-1 7.742580289839e-1 -1.142075409375e0 1.840051401056e0 1.068768654905e0 -1.553695964780e0 -6.768516743265e-1 
-4.352097780295e-1 -8.620425921976e-2 -4.412586368547e-1 -1.331336143517e0 -5.959217527504e-1 -7.875086149967e0 2.071868716780e0 5.410773191895e0 -5.357475963730e-1 6.727577151449e-1 -4.744671203299e-1 3.614818839704e-1 2.064738142071e-1 -1.093131510914e-1 -2.154006878369e-1 -1.112538374522e-1 -8.700432416090e-3 7.096367409252e0 8.709551843579e-1 5.630837135156e0 -1.923057606299e0 7.697339175427e0 7.576854875229e0 3.439122798096e-1 1.924774850124e0 -1.664789589791e0 2.815418260286e-2 -2.602998410374e-1 -1.125557777721e-1 3.704545117239e-2 6.624254662907e-1 -9.595908182997e-1 1.109797394297e0 1.333953668376e0 -1.330627774271e0 -4.036169525960e-1 -1.877559535257e-1 -1.947403137331e-1 -6.796966117961e-1 -1.227522984946e0 -4.242510233715e-1 -6.580837454147e0 1.428931449383e0 5.824157882630e0 -1.315942301360e0 1.393538497868e0 -1.315783270376e0 5.706432981291e-1 -1.059936652954e-1 -1.164775196012e-1 -1.271513273956e-1 -1.001836098062e-1 -1.488123431580e-1 7.224915877296e0 2.392090534820e0 4.826142052161e0 
2.848909709422e0 6.691993585325e0 6.511645717977e0 -3.133286822900e-1 1.629454030738e0 -1.283400868549e0 2.975917482667e-1 -4.308864171991e-1 -5.991688539217e-2 -1.887346870841e-1 6.206530916250e-1 -1.015990387879e0 5.179093326939e-1 5.095307612958e-1 -3.076784181826e-1 -5.435935810768e-1 -2.712668256282e-2 -1.439978013013e-1 -1.057561708267e0 -1.385409630887e0 -1.052379212434e0 -4.639302379283e0 2.394146313728e0 2.488752013027e0 2.676556239868e-1 1.536902311022e-1 3.280937506114e-1 5.616058397255e-1 3.237460868962e-1 6.210764729251e-2 -4.284543237416e-1 -1.926587678119e-1 -1.739288400021e-1 4.394003804871e0 -8.210183487267e-1 -2.231863200029e1 1.499265995066e0 1.432296068000e0 -2.328424330654e1 -2.442556556834e0 1.693181447720e0 -2.267812084888e1 -1.634044908036e0 1.304307048213e0 -1.977389282857e1 1.316202254589e0 1.170944405940e0 -2.011097322788e1 -1.174934551968e0 -7.348461358186e-2 -2.009473362060e1 -3.421313898532e-1 -1.850127177321e-1 -9.697357280619e0 8.329561571417e-1 -1.858021779852e0 
-9.193369718433e0 1.318053216086e0 -1.631087443051e0 -9.502508801879e0 -6.171611925278e-1 2.399210523986e0 -8.865825519958e0 1.325413291824e0 2.174705616987e0 -8.777615213605e0 -5.229515972418e-1 4.022749309166e-1 -1.262591158816e1 -8.636974920293e-1 -3.418418846218e-2 -1.165057692793e1 -2.498898713220e-1 3.057801340992e-1 -1.167193656434e1 1.845902720277e0 -5.975762523670e-1 -1.012221252329e1 8.167929730640e-1 3.493259127748e0 -1.101370812183e1 -3.113529821862e-1 3.229529068312e0 -1.063041724755e1 -2.089711006650e0 2.002288535449e0 -1.173699381600e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.614850391419e-1 3.438614026337e-2 1.274138295120e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.328424330654e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.790813100624e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.328424330654e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021668970074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586482864274e-1 5.285060138379e-1 4.283902777797e-1 8.066739106280e-1 4.182495712481e-1 5.178245055835e-1 1.954058941696e-1 4.802047154228e-1 5.001503636965e-2 4.298901080862e-2 1.919410941479e-3 4.593866817031e-2 4.690366868724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032416923966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.537440551076e-1 5.254023622429e-1 4.227289657859e-1 8.127030110890e-1 4.294004046312e-1 4.788938212997e-1 2.009832089548e-1 5.174720560819e-1 5.143571525308e-2 4.796877985523e-2 1.827610371243e-3 3.717819563959e-2 5.267873765350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.221853456818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704689540233e-1 5.085327035773e-1 4.014774115008e-1 7.636997932692e-1 3.982416900884e-1 5.194859581980e-1 3.064158172769e-1 5.263245539744e-1 7.134580044844e-2 9.441102617693e-2 1.115151635301e-2 4.304240274135e-2 1.072558291902e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116570919909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739226718168e-1 5.559004888623e-1 4.193955566848e-1 7.893116327848e-1 3.379974258894e-1 5.255701762461e-1 2.430343860283e-1 4.576505294322e-1 9.732656454036e-2 5.146937656415e-2 1.539124087725e-2 6.093616383658e-2 8.866470634606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.175929719071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709461136600e-1 5.180801137819e-1 3.779085108668e-1 8.007417830112e-1 3.886579059279e-1 5.183794829429e-1 2.906014560716e-1 4.940872115111e-1 6.648333062862e-2 7.636185220925e-2 1.206822061702e-2 4.729634327785e-2 1.143173945652e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.201364816347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688502676554e-1 5.153521217429e-1 3.907551277521e-1 8.123171943278e-1 3.681863405628e-1 5.190083359513e-1 3.120345157466e-1 5.033841708343e-1 9.386533018256e-2 5.600165818447e-2 1.182112293560e-2 7.091585955207e-2 7.887277091901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.134778459989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707504480942e-1 5.508019018781e-1 3.613491234761e-1 7.860633636871e-1 3.883427374114e-1 4.692448551700e-1 2.572100463822e-1 5.430435990485e-1 1.018179135478e-1 5.163986603848e-2 1.452333430974e-2 6.594237249962e-2 7.404889844606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065163584677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656331399624e-1 5.294962241713e-1 3.535889114497e-1 8.274145688447e-1 4.213249224165e-1 5.502238726684e-1 2.137537493573e-1 4.589228908243e-1 5.257369877253e-2 5.285231215549e-2 7.924445293008e-3 3.891670508769e-2 9.253814367361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030876707798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774500691480e-1 5.163840809066e-1 4.400149572444e-1 8.010035920439e-1 4.471301331827e-1 5.086420897856e-1 1.729948215765e-1 4.934768158696e-1 4.692999111972e-2 3.718334574092e-2 2.214008718276e-3 4.143695263222e-2 4.601584982961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097588631680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717333061517e-1 5.319673860824e-1 4.188723872726e-1 8.131759610921e-1 3.489830666626e-1 4.969222827312e-1 2.305005129938e-1 5.073466057075e-1 8.944738494461e-2 4.631819811747e-2 1.191450269692e-2 5.420043718034e-2 7.620660004669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072623889098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643718878964e-1 5.501035935381e-1 4.130456866392e-1 8.031512485985e-1 3.761710305096e-1 4.976941135825e-1 2.131962952556e-1 5.019401082833e-1 8.011904064170e-2 4.702323066994e-2 8.732030457374e-3 5.824977203097e-2 5.882585099491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.197588232613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725120520908e-1 5.193414423900e-1 4.208497105618e-1 7.837478642681e-1 3.627460711012e-1 5.399631047735e-1 2.883633957617e-1 4.807335933019e-1 1.084332891952e-1 5.683954555098e-2 1.240595375662e-2 7.260914895707e-2 7.904306090413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022047238680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633590640968e-1 5.246449173530e-1 4.303381274296e-1 8.011489211742e-1 4.255303039201e-1 5.154615848496e-1 1.890911299399e-1 4.873928768648e-1 4.919239810004e-2 4.081096056731e-2 1.881681483057e-3 4.620807313067e-2 4.698719977035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032926202710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.558299092808e-1 5.243310200380e-1 4.210846889542e-1 8.138561492323e-1 4.306500428868e-1 4.819215017177e-1 1.978320229458e-1 5.168013462503e-1 5.058403914131e-2 4.965859257628e-2 1.702506374221e-3 3.657467676563e-2 5.209970654650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.216765777293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683793555928e-1 5.099465358148e-1 3.955389290054e-1 7.853572306765e-1 3.924103468100e-1 5.181101125055e-1 3.086700841021e-1 5.174746438665e-1 7.061553784416e-2 8.918611231377e-2 1.138597481416e-2 4.371525351556e-2 1.059756604318e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.130847258299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753085948214e-1 5.514811819558e-1 4.161469974815e-1 7.832519448699e-1 3.425584976276e-1 5.279241795454e-1 2.499023887631e-1 4.635469199907e-1 1.026691508119e-1 5.330384642845e-2 1.562107476841e-2 6.329771601515e-2 8.583476521964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.182334047384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725617923197e-1 5.159165065486e-1 3.773807237831e-1 7.985321468056e-1 3.984018972844e-1 5.199021586545e-1 2.852850896574e-1 4.991364568368e-1 6.628685760559e-2 7.646462642965e-2 1.202617686950e-2 4.697604140603e-2 1.134635731834e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.183251529823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699312918783e-1 5.167011250171e-1 4.025836699520e-1 8.175558780828e-1 3.610238437416e-1 5.177585413091e-1 2.922334345439e-1 4.981829660444e-1 9.713494983415e-2 5.332179454394e-2 1.209052059071e-2 6.628625365495e-2 7.844726063006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.123431685963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719888575356e-1 5.545497812939e-1 3.756558111232e-1 7.855844362791e-1 3.834220740353e-1 4.763341801288e-1 2.436354799305e-1 5.312962478463e-1 1.022752564699e-1 5.117897780149e-2 1.453553583447e-2 6.284811075354e-2 7.012693693080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.068185662095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673928089388e-1 5.312016960070e-1 3.563324534756e-1 8.135589259999e-1 4.274873036768e-1 5.516610431634e-1 2.123114444065e-1 4.606525891345e-1 5.204830238275e-2 5.350772258087e-2 8.200958362573e-3 3.953209221579e-2 9.429832175054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031049589404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757807557436e-1 5.185583319613e-1 4.390555656303e-1 7.968333693013e-1 4.444477932185e-1 5.109510989212e-1 1.738164430238e-1 4.960389027197e-1 4.749956088576e-2 3.769491943308e-2 2.178665965532e-3 4.193905187059e-2 4.625513072911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.115597786523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725857662306e-1 5.308361945589e-1 4.134518308063e-1 8.086666483584e-1 3.550797276909e-1 4.978773076865e-1 2.405818003370e-1 5.031746438389e-1 9.704930186379e-2 4.685923608810e-2 1.278052222234e-2 5.706442113402e-2 7.959038570732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087098312061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712312068305e-1 5.493162386099e-1 4.100968871585e-1 7.997844180012e-1 3.723702416202e-1 4.924771830347e-1 2.139029635646e-1 5.178117502504e-1 8.598167359848e-2 4.603026877805e-2 1.054865151777e-2 5.791963261578e-2 5.962719648103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.162979998980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755808658608e-1 5.331983631587e-1 4.094976967688e-1 7.884516410582e-1 3.638179858724e-1 5.120096806021e-1 2.674024513189e-1 4.946059381620e-1 1.077653687629e-1 5.077942462682e-2 1.370680756569e-2 6.750764986264e-2 7.865612535999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025224151321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593121211295e-1 5.249465059167e-1 4.287064005757e-1 8.064359843590e-1 4.270510454817e-1 5.178022022484e-1 1.947265388155e-1 4.791042992504e-1 5.045378659974e-2 4.059680194361e-2 1.828872710915e-3 4.610981447160e-2 4.814977781835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030252661160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643625518630e-1 5.211539858792e-1 4.255375968710e-1 8.157376839858e-1 4.292502969421e-1 4.875359223067e-1 1.898116009563e-1 5.116950330560e-1 4.823048907836e-2 4.753448866759e-2 1.848045649415e-3 3.669222425999e-2 5.086274164489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.179943696070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675426245324e-1 5.169048352473e-1 3.739490608827e-1 8.074800041785e-1 4.030418985829e-1 5.226720925803e-1 2.838179918053e-1 5.037322485741e-1 6.440811080459e-2 7.624748697588e-2 1.187399786548e-2 4.199897619338e-2 1.062743678473e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.140508413377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748496569377e-1 5.480407866823e-1 4.100834261713e-1 7.764626293776e-1 3.498257558374e-1 5.095580100004e-1 2.551836779543e-1 5.018692850934e-1 1.081981994048e-1 5.354717773533e-2 1.475562655363e-2 6.476982781859e-2 7.336435380983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.203702198675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702639664240e-1 5.110770480032e-1 3.894409604243e-1 7.873048260508e-1 3.963688639120e-1 5.159239172190e-1 2.998128088369e-1 5.134805258270e-1 6.983801314721e-2 8.382313643582e-2 1.135476112935e-2 4.527983981238e-2 1.097335314531e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.196521392236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690961907776e-1 5.140595190832e-1 4.058654423427e-1 8.009957373170e-1 3.616686306320e-1 5.286039583839e-1 3.054094866953e-1 4.937238429164e-1 1.001342601587e-1 5.566228010994e-2 1.144697957649e-2 7.119670794131e-2 7.865835630152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106305662762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695510910943e-1 5.578514988654e-1 3.676878900112e-1 7.852632688486e-1 3.899549283674e-1 4.626546700664e-1 2.410848125720e-1 5.310524099143e-1 1.108449227813e-1 4.971189937755e-2 1.446098078797e-2 6.242201143134e-2 6.376527864439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049888695936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669863803428e-1 5.327387255807e-1 3.686950269650e-1 8.121449102075e-1 4.284228779417e-1 5.496176365385e-1 1.980490630752e-1 4.632783496223e-1 5.035652439013e-2 5.185853579150e-2 7.024991406165e-3 3.806196136229e-2 8.265371271193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031857240909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782076927931e-1 5.190949508819e-1 4.409190216560e-1 7.970999830418e-1 4.446396599570e-1 5.124222026880e-1 1.705961287666e-1 4.950776208284e-1 4.729598102171e-2 3.711025398517e-2 2.411975182394e-3 4.025684599822e-2 4.672492410876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104707468274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736384658842e-1 5.339362849216e-1 4.191930011055e-1 7.990146276291e-1 3.511104623927e-1 5.010420831591e-1 2.322553929519e-1 4.983511613681e-1 9.314950699989e-2 4.791144893911e-2 1.322725088156e-2 5.561768240566e-2 8.626009963545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072514398880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617599517629e-1 5.479282885641e-1 4.118675595140e-1 8.109346655147e-1 3.848373512775e-1 4.968935356936e-1 2.132889374074e-1 4.945230735376e-1 8.034179848869e-2 4.464033271267e-2 8.712549824401e-3 5.646489991043e-2 6.032145467169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.215404153792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739982485442e-1 5.146098507152e-1 4.284753610586e-1 7.734096279467e-1 3.706717912993e-1 5.436463188235e-1 2.922010866301e-1 4.851430586847e-1 1.092784234548e-1 5.902965588167e-2 1.163098892641e-2 7.612746033729e-2 7.718228148979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048304162256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747386988994e-1 5.330354609306e-1 4.169553676800e-1 8.083364745075e-1 3.961534020752e-1 4.709628204030e-1 1.869780195044e-1 5.377995667437e-1 7.254422809336e-2 3.851151374514e-2 7.204089891002e-3 4.772066055351e-2 5.736385922957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048482512857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803182156205e-1 5.311868583515e-1 3.876872363044e-1 8.022205112376e-1 4.517359964231e-1 5.382059991668e-1 1.771225402378e-1 4.659960478149e-1 4.813345532436e-2 4.739815967260e-2 6.425172757192e-3 3.803809457650e-2 7.401422536989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035956835944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773874833883e-1 5.221328815422e-1 4.507895597165e-1 7.924956131824e-1 4.443727314265e-1 5.078773246345e-1 1.703807569548e-1 4.958428017862e-1 4.716732301885e-2 3.863911851085e-2 2.143295409272e-3 3.857586540677e-2 4.815208096654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028484280115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775991156478e-1 5.175047327052e-1 4.405854235398e-1 8.044356130183e-1 4.320550558088e-1 4.930504929413e-1 1.758391846848e-1 5.097878620125e-1 4.716645249393e-2 4.224937454409e-2 2.000102705992e-3 3.468062048077e-2 5.153024953175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023225507259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792580430440e-1 5.173049834670e-1 4.505290888566e-1 7.887172770579e-1 4.401547211246e-1 4.973560764105e-1 1.697109468483e-1 5.072937784004e-1 4.603457878658e-2 4.075375599705e-2 2.052753149343e-3 3.502370595437e-2 4.903579816275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023905363357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793744214322e-1 5.142422893076e-1 4.441029233895e-1 7.978014382654e-1 4.515860221627e-1 5.004465923972e-1 1.675204976788e-1 5.012453805935e-1 4.773817550987e-2 3.538251946936e-2 1.895872481933e-3 3.630851836235e-2 4.626071230627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030060674750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788371218817e-1 5.192889258885e-1 4.432312851308e-1 7.879673724717e-1 4.480174747970e-1 5.069716111102e-1 1.682296417619e-1 5.025255219509e-1 4.783675136869e-2 3.733674089111e-2 2.036460738343e-3 4.038628588770e-2 4.739548087138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112496237674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721089481232e-1 5.272505491180e-1 4.094255540302e-1 8.104766478041e-1 3.758228519031e-1 4.863560500430e-1 2.308083241618e-1 5.127372553804e-1 1.008437738851e-1 4.560174321541e-2 1.134079894309e-2 5.469930862129e-2 7.502443244586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087631927958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739422360607e-1 5.366144154187e-1 3.770608315580e-1 8.046742598104e-1 3.990267710747e-1 4.666829727284e-1 2.146025694355e-1 5.380857906712e-1 1.083419132252e-1 4.301992288052e-2 1.192007526055e-2 5.300728955428e-2 6.065288028000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039983701982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774980374202e-1 5.282714656817e-1 4.380440631154e-1 7.930013257334e-1 4.430563738034e-1 4.844192858944e-1 1.735343454295e-1 5.194244384395e-1 5.009042361000e-2 4.336694073491e-2 2.315110596283e-3 3.836940243643e-2 4.859248908692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.141129140815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802937309145e-1 5.248989895551e-1 3.587965966261e-1 7.911967895186e-1 4.231813848640e-1 5.292998088478e-1 2.400829581608e-1 4.959314386854e-1 6.100983651532e-2 6.556004845607e-2 1.246050453314e-2 4.394939007357e-2 1.144676640640e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.154558114235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741591284858e-1 5.195572030923e-1 4.005441200110e-1 8.119716933106e-1 3.798784267862e-1 4.948709302489e-1 2.569373497865e-1 5.107453175152e-1 1.092449531354e-1 4.771429724997e-2 1.211474805312e-2 6.037407407556e-2 7.644587248404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059110097121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729132340040e-1 5.327126299441e-1 4.098316386556e-1 8.124137344576e-1 3.885951168131e-1 4.709352258547e-1 1.967250680936e-1 5.391092854888e-1 7.963080613006e-2 4.039200921614e-2 8.251027439549e-3 4.915178984726e-2 5.844853117612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054022276828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779874534496e-1 5.332975736388e-1 3.778590595598e-1 8.014064299667e-1 4.503854021907e-1 5.398382427444e-1 1.824614086696e-1 4.675680908793e-1 4.851725209763e-2 4.936050333826e-2 7.170191701724e-3 3.903787082194e-2 7.913279776965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038453377721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724382727474e-1 5.241550986932e-1 4.483197079917e-1 7.923061188834e-1 4.406005407633e-1 5.047722851594e-1 1.734677317758e-1 5.016058967534e-1 4.729411652516e-2 4.008666801431e-2 2.023754275200e-3 4.275526650928e-2 4.862791962952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032471491055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735929819437e-1 5.154496479804e-1 4.406038515159e-1 8.102793951899e-1 4.302581628157e-1 4.977379351363e-1 1.777498550671e-1 5.092301927925e-1 4.742718568573e-2 4.356349127652e-2 2.019907108977e-3 3.492376174672e-2 4.963512279572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023946431145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785553585241e-1 5.170705914517e-1 4.505414879608e-1 7.888954320679e-1 4.398778835458e-1 5.003611827249e-1 1.703635118144e-1 5.057720458640e-1 4.596838159684e-2 3.954046145445e-2 2.037413902836e-3 3.580047493806e-2 4.916220529909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026312783552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789222693149e-1 5.146249839148e-1 4.408144049768e-1 8.006719228808e-1 4.513318087365e-1 4.983660068901e-1 1.701413860718e-1 5.015541263378e-1 4.728464708686e-2 3.650668142850e-2 2.024579901309e-3 3.730012827132e-2 4.676983774066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029678268908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712105335657e-1 5.236617899337e-1 4.372723011169e-1 7.960833948670e-1 4.359107389856e-1 5.057930171338e-1 1.770899727711e-1 5.010095225781e-1 4.919712987096e-2 3.853329528312e-2 1.912766274004e-3 4.357025458134e-2 4.843355194617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.158907438325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743588613439e-1 5.219285570365e-1 3.849348839705e-1 8.098493706521e-1 3.874911525069e-1 4.816762550803e-1 2.654791944866e-1 5.228170708054e-1 1.098885370299e-1 4.866702792164e-2 1.222528392110e-2 6.385330977312e-2 7.573793379659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104098651719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761678041457e-1 5.368326464122e-1 3.908594039517e-1 7.939443017778e-1 3.851371327303e-1 4.749869238070e-1 2.271839632932e-1 5.342824173791e-1 1.045876422429e-1 4.481988840650e-2 1.257470767201e-2 5.635344186521e-2 6.636837803581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038843931181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777723682010e-1 5.265313933121e-1 4.421948041232e-1 7.942033486263e-1 4.387589539563e-1 4.920426063046e-1 1.754171445502e-1 5.122242119170e-1 4.907733196408e-2 4.223527641738e-2 2.227039663749e-3 3.814451173118e-2 4.801494041354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112852341987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788100612488e-1 5.306337126512e-1 3.552201509214e-1 7.935912793904e-1 4.205107750750e-1 5.356581038346e-1 2.295545178511e-1 4.820209282734e-1 5.833478757314e-2 6.145805263081e-2 1.205931481767e-2 4.429019327747e-2 1.107104644424e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.091915016434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730447905723e-1 5.288765934878e-1 4.097582906360e-1 8.185498279464e-1 3.773533769198e-1 4.846736393223e-1 2.156647670570e-1 5.237205812525e-1 8.896098822526e-2 4.334579992916e-2 1.001747606527e-2 5.116058850151e-2 6.678829651862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087820997666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716493012727e-1 5.316266656815e-1 3.997970356707e-1 8.102422220922e-1 3.764179257705e-1 4.714868818492e-1 2.218120552544e-1 5.382983381436e-1 9.459584746590e-2 4.327686182295e-2 1.013952696632e-2 5.398671250972e-2 6.449162316630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084899845782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744092005573e-1 5.314093623882e-1 3.600793783287e-1 8.004970678204e-1 4.405305816641e-1 5.434887624447e-1 2.076818948028e-1 4.740835094336e-1 5.303949212645e-2 5.652941267343e-2 9.680404222443e-3 3.968759605379e-2 9.378318326561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041488689399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789794460121e-1 5.195996862586e-1 4.502719957072e-1 7.981127544378e-1 4.501650371573e-1 4.943086968300e-1 1.717917369504e-1 5.005921196961e-1 4.677409955880e-2 4.086012914481e-2 2.052152301653e-3 4.067550288012e-2 4.730533246435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031689151162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788792522175e-1 5.143734642537e-1 4.460407122482e-1 8.125286664218e-1 4.284630399131e-1 5.015990422096e-1 1.737556300359e-1 5.020587497681e-1 4.704202999300e-2 4.132775899929e-2 2.164686584641e-3 3.594034981108e-2 4.751576870594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026734130688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777390609358e-1 5.149853462954e-1 4.508437890476e-1 8.018357763272e-1 4.381646860004e-1 5.003205252420e-1 1.714159206829e-1 5.016351953243e-1 4.540800967856e-2 3.854397788563e-2 2.152073777087e-3 3.620225606065e-2 4.748751343020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030804910461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786592063861e-1 5.161638263791e-1 4.390574024566e-1 8.024692297201e-1 4.495258487144e-1 4.993243262442e-1 1.726402234491e-1 4.997125296286e-1 4.642383283479e-2 3.860665726284e-2 2.167054548130e-3 3.913184570442e-2 4.692292713251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031806662256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633195712038e-1 5.262125178488e-1 4.318048249948e-1 8.094347813842e-1 4.271831210852e-1 5.129495361095e-1 1.903329545777e-1 4.827603919364e-1 5.130121229667e-2 4.026404170448e-2 1.768605720955e-3 4.510968510965e-2 4.936541828448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.190239839417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704478259643e-1 5.152310068515e-1 4.007536648001e-1 7.892301084236e-1 3.660576731998e-1 5.229538748599e-1 3.037372489997e-1 4.964868260669e-1 1.049643178894e-1 5.576268429583e-2 1.148245121296e-2 7.263604835759e-2 8.049610849565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085846902936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754133771228e-1 5.385041426509e-1 3.696382870837e-1 8.082590900751e-1 3.977768008091e-1 4.680469017205e-1 2.162237415405e-1 5.325310918755e-1 1.134267057234e-1 4.233601021688e-2 1.241943793682e-2 5.356865754445e-2 5.770265863642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039143452350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659149745418e-1 5.371619381983e-1 4.217578412287e-1 7.975299874247e-1 4.432768846054e-1 4.611208728592e-1 1.872620709019e-1 5.292637409831e-1 5.376420681945e-2 4.938163704286e-2 2.217540562094e-3 3.953041667515e-2 5.096134050695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.196762069501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769797657981e-1 5.159435193720e-1 3.751330319541e-1 7.944431622113e-1 3.884387651852e-1 5.193089362350e-1 2.954070357777e-1 5.121366435571e-1 7.136403885869e-2 8.137499908158e-2 1.260531550279e-2 4.461145067073e-2 1.090154052970e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092814175704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721684441311e-1 5.365093478276e-1 4.176110981168e-1 7.905429237704e-1 3.536156783760e-1 5.120285586230e-1 2.301128331340e-1 4.928130881757e-1 9.015329938821e-2 4.782273692614e-2 1.252726712800e-2 5.478230385516e-2 8.212659625163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120341885644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718350180229e-1 5.276552211677e-1 3.588899478808e-1 8.043427705156e-1 4.027316884921e-1 5.364537981732e-1 2.486377150045e-1 4.805843443951e-1 6.055301871422e-2 6.513683904545e-2 1.159978353179e-2 4.153191150756e-2 1.103898291935e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082361793313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747855212142e-1 5.385028358968e-1 4.299854459055e-1 7.952215608219e-1 3.742391976952e-1 4.961499687710e-1 2.056311373555e-1 5.145069501233e-1 8.101597842853e-2 4.687522384341e-2 9.646833909374e-3 5.211736478124e-2 6.368377456679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.074915610257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782124706136e-1 5.332263545749e-1 4.184368569079e-1 8.166407258340e-1 3.794576528132e-1 4.831080977204e-1 1.996123226403e-1 5.219351265052e-1 8.082031838143e-2 4.142936497402e-2 9.260372221460e-3 4.954076875368e-2 6.323517831714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.103707020319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732523597965e-1 5.305531982508e-1 3.525047309996e-1 8.050588207057e-1 4.084932618896e-1 5.345254490732e-1 2.362301477290e-1 4.786716802187e-1 5.832947797348e-2 6.278293136385e-2 1.121851428705e-2 4.369556776928e-2 1.083908802626e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.119852497299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699325366813e-1 5.582036271399e-1 4.147814710666e-1 7.918635540039e-1 3.640234088941e-1 4.928029621162e-1 2.342827151304e-1 5.010406137926e-1 9.851423906349e-2 4.927442376276e-2 1.365040971321e-2 6.379103353456e-2 6.769150239946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.197197868906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774320341459e-1 5.348631303145e-1 3.711880303788e-1 7.808920355787e-1 3.915059025428e-1 4.884840716663e-1 2.921794675249e-1 5.218322372835e-1 1.131440191737e-1 5.546814559123e-2 1.426739181285e-2 7.555184210536e-2 8.038956078741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.180193875043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695650273299e-1 5.174456272586e-1 3.762726067229e-1 8.117896388887e-1 3.871210554078e-1 4.886037979197e-1 2.907407827745e-1 5.324108473833e-1 1.007519280551e-1 5.034666209250e-2 1.150748657863e-2 6.936492566543e-2 7.427348896637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041244087013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648284811345e-1 5.293037473224e-1 4.389053963780e-1 8.050345638466e-1 4.287241898892e-1 4.946580917389e-1 1.904125746199e-1 4.974234493383e-1 4.901976513130e-2 4.548738669270e-2 1.954806668817e-3 4.430060417886e-2 5.119103007306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.155599489864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761428403884e-1 5.549549904433e-1 3.995826568018e-1 7.797147100492e-1 3.757961495797e-1 4.870266847460e-1 2.508988660743e-1 5.079723113243e-1 1.134494110137e-1 5.179721755137e-2 1.598872943358e-2 6.808021757737e-2 7.419470488108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.117829867847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680171344029e-1 5.226026862210e-1 3.566602887732e-1 8.189056242177e-1 4.199924795208e-1 5.395565749549e-1 2.364576591070e-1 4.740806855343e-1 5.625649630580e-2 6.194129182552e-2 1.044813877855e-2 4.015760927937e-2 1.127531989256e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030046654197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758576580274e-1 5.143537632573e-1 4.486162421756e-1 8.021254356741e-1 4.296782750752e-1 5.017173992607e-1 1.751048276202e-1 5.064237434344e-1 4.658916225309e-2 4.385154920595e-2 2.174718484323e-3 3.626640675489e-2 4.728747297384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033283507483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724822685666e-1 5.208728190874e-1 4.372800432653e-1 8.046261366208e-1 4.380931573730e-1 5.033255796601e-1 1.757759828230e-1 5.013270769654e-1 4.834043743938e-2 3.845486665183e-2 1.849991687285e-3 4.247647291418e-2 4.837867442839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.140899910145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683592278122e-1 5.212896171448e-1 3.639966003227e-1 7.989607169707e-1 4.089285768739e-1 5.328028794467e-1 2.573487254474e-1 4.862687747344e-1 6.103318888313e-2 6.950593228591e-2 1.121714927389e-2 4.154032993132e-2 1.196481910180e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.197125004971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801910800096e-1 5.405856984791e-1 3.985831983440e-1 7.673425520081e-1 3.815001563936e-1 5.062271717691e-1 2.721193493384e-1 5.134062697502e-1 1.152269174553e-1 5.488390421766e-2 1.558481600727e-2 7.286345379448e-2 7.861043740452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.151500181162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728881658337e-1 5.205710868283e-1 3.870600303322e-1 8.129769288366e-1 3.905435641846e-1 4.744031248544e-1 2.589388180689e-1 5.271446756718e-1 1.122751639691e-1 4.586573347765e-2 1.185067018896e-2 6.352084247589e-2 7.346137644027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.105490471985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782184529213e-1 5.283265097446e-1 3.573686639658e-1 8.012100579796e-1 4.289673595981e-1 5.378067744775e-1 2.189372761737e-1 4.790805078090e-1 5.613786440150e-2 5.892854756213e-2 1.117287324301e-2 4.275195578793e-2 1.065836283212e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.190188226726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787104063619e-1 5.323079456558e-1 3.941607225885e-1 7.871836983329e-1 3.861755031691e-1 5.065266089067e-1 2.716523568373e-1 5.123027457917e-1 1.050010768754e-1 5.244042379848e-2 1.401935487582e-2 7.134784107107e-2 7.835954246177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112130810151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713630824687e-1 5.555470174474e-1 4.205181003033e-1 7.966653058130e-1 3.569217195804e-1 5.026510268799e-1 2.305958869439e-1 4.874758869824e-1 9.435430588214e-2 4.937076788933e-2 1.319337781461e-2 6.045791997974e-2 7.301641216596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085722070819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751717416673e-1 5.315695111419e-1 4.126342651249e-1 8.116035899038e-1 3.822593401729e-1 4.817702720738e-1 2.070937220786e-1 5.252481889111e-1 8.933147357196e-2 4.292911441567e-2 1.005484295923e-2 5.084175012082e-2 6.521425867683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043617829105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775276026745e-1 5.204194516962e-1 4.454731821537e-1 8.003791472948e-1 4.495939411673e-1 4.947178618605e-1 1.728109537791e-1 5.050615442298e-1 4.664422834743e-2 4.153190369638e-2 2.195630257006e-3 3.930189295078e-2 4.796048899790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106649470790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687870606646e-1 5.580488105469e-1 4.179231979594e-1 7.963652170989e-1 3.549006558769e-1 4.949230859546e-1 2.326283561172e-1 4.966503291021e-1 9.285630275641e-2 4.981298401615e-2 1.296560974659e-2 6.093165431141e-2 6.985620663922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.127672089463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689716197916e-1 5.234422835948e-1 3.574826745970e-1 8.103673009116e-1 4.044188653539e-1 5.366088667888e-1 2.529308296701e-1 4.773234342971e-1 5.964321440231e-2 6.616527318999e-2 1.089340240066e-2 4.252416632429e-2 1.169001581406e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030572701517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745833113483e-1 5.157214884586e-1 4.425283171220e-1 8.058699254964e-1 4.312015314884e-1 4.965934370474e-1 1.766966969380e-1 5.095606113799e-1 4.635207430765e-2 4.379712480767e-2 2.074988148220e-3 3.671211171574e-2 4.888108325878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032177369498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610101629044e-1 5.267966260507e-1 4.339212632027e-1 8.077926771678e-1 4.254033192629e-1 5.037594115962e-1 1.894014073712e-1 4.939809699580e-1 4.986596095133e-2 4.141124153859e-2 1.797179321583e-3 4.617656211965e-2 5.086058805266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097036977738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691121841258e-1 5.313727099889e-1 3.607046982170e-1 8.040454676413e-1 4.081870976112e-1 5.395650103894e-1 2.292175307919e-1 4.732122108000e-1 5.807329801620e-2 6.193601833846e-2 1.092728196065e-2 4.076752347183e-2 1.099159463850e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.201210867166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769457995319e-1 5.284400221427e-1 3.720448219493e-1 7.796921245390e-1 4.039576540223e-1 4.905832322693e-1 2.860278507705e-1 5.276695989864e-1 1.110492626209e-1 5.394097742753e-2 1.317160931448e-2 7.757303821453e-2 8.011487537727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.205622951047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721277870195e-1 5.126895659715e-1 3.789416892340e-1 8.050885236367e-1 3.954627517451e-1 4.936544111738e-1 2.988455260046e-1 5.262704066550e-1 1.030720463256e-1 5.225988409990e-2 1.092572097609e-2 7.500101970491e-2 8.128361850042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.124687518274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759918321530e-1 5.294910565761e-1 3.623282181784e-1 8.000172572278e-1 4.029020360751e-1 5.223237250804e-1 2.430817792005e-1 4.836570553626e-1 6.253364322968e-2 6.561164332789e-2 1.267040296543e-2 4.393238534113e-2 1.201464835564e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.117834860323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728612863944e-1 5.419150771436e-1 3.772102089176e-1 7.927872054785e-1 4.041776847654e-1 4.613696523150e-1 2.371076387705e-1 5.348712406131e-1 1.088907405449e-1 4.712137458233e-2 1.351793146797e-2 6.171645930704e-2 6.428836002316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076087743994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761317223986e-1 5.471007159918e-1 4.266619165914e-1 7.997198435399e-1 3.776250803872e-1 4.882664149245e-1 1.982540918041e-1 5.169926586500e-1 8.041628838441e-2 4.295735970058e-2 8.889728489377e-3 5.398908956658e-2 5.908283356514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065785358976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761035454832e-1 5.360614823137e-1 4.186909588505e-1 7.961872729558e-1 3.806451332190e-1 4.883233512449e-1 1.983713216265e-1 5.239606541313e-1 8.085089511315e-2 4.272254486631e-2 9.530931036527e-3 4.933919208454e-2 6.499807605096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038677721791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797926500795e-1 5.199656317322e-1 4.454158987381e-1 7.985999430563e-1 4.522230371428e-1 4.937812735482e-1 1.717802197958e-1 5.041478658350e-1 4.633938316650e-2 3.796880588555e-2 2.086328782619e-3 3.796599528249e-2 4.861068874627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069465087362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784205412667e-1 5.392727068077e-1 4.236074053295e-1 8.006105459883e-1 3.980746647593e-1 4.815935500870e-1 1.921869236197e-1 5.208225765111e-1 7.687994473848e-2 4.137247521796e-2 8.528659316458e-3 5.148196146868e-2 5.661313225109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059389147820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754430193414e-1 5.335581311709e-1 3.675365791667e-1 8.042015947687e-1 4.311341102828e-1 5.490653288546e-1 1.949378246824e-1 4.678704278889e-1 5.160059055944e-2 5.164309617828e-2 8.011420506433e-3 3.879617525321e-2 8.559084916654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022102097392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824157939329e-1 5.147016405447e-1 4.534066894829e-1 7.936368570119e-1 4.350222299705e-1 4.970736591167e-1 1.676203085528e-1 5.071083314945e-1 4.617273335078e-2 3.821628735918e-2 1.927709423189e-3 3.561097805439e-2 4.918887909793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027006157647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809776433368e-1 5.170621046189e-1 4.450319752360e-1 7.899870402119e-1 4.533008491456e-1 5.030438762703e-1 1.666018380547e-1 4.978569822130e-1 4.776130680255e-2 3.869258889122e-2 1.819664057415e-3 3.805184443307e-2 4.681844437552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042348868220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772087023674e-1 5.203442606747e-1 4.425188875406e-1 8.095472336749e-1 4.394729662668e-1 4.882583719383e-1 1.779708126477e-1 5.072674781008e-1 4.692667848009e-2 4.378697199251e-2 2.123809705222e-3 3.873992420808e-2 4.818277062246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029984450765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800306726329e-1 5.127228865593e-1 4.479621668231e-1 8.090118503658e-1 4.397734535557e-1 5.029295955626e-1 1.688699233606e-1 4.965417350547e-1 4.718993543424e-2 4.051255742635e-2 2.079044176079e-3 3.503532729988e-2 4.732530251359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028517225954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546000046793e-1 5.426851610744e-1 3.754254531391e-1 7.800326282733e-1 4.307196520594e-1 5.426162077296e-1 1.994334594497e-1 4.718313016738e-1 5.011270709081e-2 5.932902713374e-2 9.758264883834e-3 3.765600560438e-2 7.431735316225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.100734212161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.475861224831e-1 5.543695005351e-1 3.895887472543e-1 7.075378428044e-1 3.996197036087e-1 4.936737274090e-1 2.701302801424e-1 5.313132388238e-1 9.037697615127e-2 5.586802963932e-2 2.704486184650e-2 6.897928793686e-2 6.464589352616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087457841756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676814114353e-1 5.348733987468e-1 3.609610639619e-1 7.923529345904e-1 4.273495585461e-1 5.330407786699e-1 2.277024899432e-1 4.792460562032e-1 5.108576546782e-2 6.133930172410e-2 1.355722063379e-2 4.095192164050e-2 9.731594019307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083483720662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648305289435e-1 5.348254452438e-1 4.059307011857e-1 7.757073273279e-1 3.855640451096e-1 4.867855257368e-1 2.265585067320e-1 5.299827185536e-1 8.963662292699e-2 4.957416911695e-2 1.303566397677e-2 5.660580965915e-2 6.444665614972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.115254622044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660524843451e-1 5.431053932553e-1 4.080289837954e-1 7.838661810503e-1 3.695425569830e-1 4.974078248812e-1 2.532827886265e-1 5.098840813140e-1 9.317009026995e-2 4.898354305985e-2 1.578433125489e-2 5.893190230285e-2 6.721446090605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112870463462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666179638624e-1 5.291500146607e-1 3.727669931769e-1 7.824548229351e-1 4.173555468405e-1 5.312513913872e-1 2.491343443995e-1 4.796249969601e-1 5.633034299627e-2 6.930340454661e-2 1.551971060090e-2 4.103641511597e-2 1.023245159802e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030183024150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775941465937e-1 5.174879300378e-1 4.392137749898e-1 8.036862738398e-1 4.450856758947e-1 5.007181155423e-1 1.733250391572e-1 4.988638123580e-1 4.789878362171e-2 3.771209184413e-2 2.057243760495e-3 3.917106174101e-2 4.736907476991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093364650478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680525861200e-1 5.346145182316e-1 4.039619708765e-1 7.858037483017e-1 3.791184014437e-1 4.842103823186e-1 2.333680543976e-1 5.296307452310e-1 9.051467098899e-2 4.506293259449e-2 1.411315075415e-2 5.981766877781e-2 6.509582044182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.109289779608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.664909796216e-1 5.387158912683e-1 4.088411116982e-1 7.607029540169e-1 3.807086547638e-1 4.995294008304e-1 2.421507638929e-1 5.209593033186e-1 9.250290228492e-2 4.645449533742e-2 1.597978848414e-2 6.808094009454e-2 6.817259399621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058567623392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662800818939e-1 5.417869907137e-1 4.153818179130e-1 8.021259172406e-1 3.971342270125e-1 4.843673486435e-1 1.983845125548e-1 5.229025354622e-1 7.149250678842e-2 4.344324657249e-2 9.568793193824e-3 5.174727865279e-2 5.395236674992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034969823047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797002466951e-1 5.221834396434e-1 4.473684794983e-1 7.914218299349e-1 4.414011367263e-1 4.965852689209e-1 1.730646929995e-1 5.047728083339e-1 4.796157170498e-2 4.200657379448e-2 2.166087108103e-3 3.857491656663e-2 4.776277112009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021399171248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786369068823e-1 5.146051761509e-1 4.489960747619e-1 7.969183844472e-1 4.404507140446e-1 5.053883944387e-1 1.692382839177e-1 4.981189003365e-1 4.669839185122e-2 3.800758987901e-2 1.892873661407e-3 3.473936790309e-2 4.770811297305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034141940805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715952031169e-1 5.349633016041e-1 3.862428805378e-1 7.924104339347e-1 4.444139488351e-1 5.432743506580e-1 1.829905197579e-1 4.664567812600e-1 4.723116133526e-2 4.832995705207e-2 7.123943237202e-3 3.948655872428e-2 6.962290075173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059717180972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626685305371e-1 5.444119219176e-1 3.997301801373e-1 7.840619662323e-1 3.961803214617e-1 4.819800768207e-1 2.080709097785e-1 5.338186274457e-1 8.075728620751e-2 4.863011603277e-2 1.212133469772e-2 5.189082319478e-2 5.539508650825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084692350274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655312447411e-1 5.378411239387e-1 3.686144271854e-1 7.728091655670e-1 4.239754189131e-1 5.374363297957e-1 2.274077444480e-1 4.807912460564e-1 5.408718247291e-2 6.289291399169e-2 1.379983775018e-2 4.230030210354e-2 9.720541331059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072672986359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694292189798e-1 5.364580532760e-1 4.111465263163e-1 7.943972856086e-1 3.774302184031e-1 4.903074415860e-1 2.166041308796e-1 5.234251540823e-1 8.379026104667e-2 4.358423430028e-2 1.194980628015e-2 5.184060790171e-2 6.231004769844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083356709760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666806960242e-1 5.428213495796e-1 4.157822641665e-1 7.703426499387e-1 3.851866516957e-1 4.937314979691e-1 2.167357608213e-1 5.245048022525e-1 8.413331203061e-2 4.633974031359e-2 1.301331802321e-2 6.115715626434e-2 6.292751068113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.103172631850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656970276551e-1 5.303326725543e-1 3.725960127072e-1 7.926845537545e-1 4.185383820488e-1 5.294391949787e-1 2.403970360274e-1 4.769924649182e-1 5.466627532527e-2 6.743114073191e-2 1.490398952882e-2 3.925694785098e-2 1.002369337689e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034594270096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748635970537e-1 5.166092586742e-1 4.330060009551e-1 8.203527848066e-1 4.404268920564e-1 4.976882342404e-1 1.794485822121e-1 4.974013724382e-1 4.697114775567e-2 3.831889908024e-2 2.073583650621e-3 3.954326689839e-2 4.789065027406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106101517996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643656538458e-1 5.341667698754e-1 3.954973035502e-1 7.677979009576e-1 3.829923824623e-1 4.839179299347e-1 2.533609210846e-1 5.308030196848e-1 9.626341484184e-2 4.912302349473e-2 1.607852704824e-2 6.410810164970e-2 6.762656956649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.131946967260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663189561784e-1 5.390396921387e-1 3.977051171040e-1 7.625205150506e-1 3.835923781721e-1 4.944689327719e-1 2.611452654630e-1 5.263179183058e-1 9.677405957000e-2 4.857303321482e-2 1.787564984466e-2 6.930497971421e-2 6.831046973173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070259367963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542466975787e-1 5.557309472989e-1 3.924610602839e-1 7.647752863261e-1 3.929082710716e-1 4.807081128945e-1 2.292418963211e-1 5.278711881317e-1 8.815538590926e-2 5.187004262159e-2 1.483107664184e-2 5.932447516993e-2 5.813492771428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040332921965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767653463901e-1 5.286559240227e-1 4.378683943892e-1 8.064711578384e-1 4.365222140794e-1 4.864191957122e-1 1.794546246898e-1 5.053817541298e-1 4.973538380970e-2 4.376823424193e-2 2.254168959396e-3 3.854484701501e-2 4.849167668697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026360784964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777312465495e-1 5.136543092632e-1 4.491897621525e-1 8.029040340006e-1 4.402693208349e-1 5.055086011821e-1 1.708304865634e-1 4.956812394262e-1 4.627178548308e-2 3.878253857309e-2 2.067247896941e-3 3.683476460701e-2 4.663544843186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034543900361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662981750748e-1 5.367253395251e-1 3.812725988966e-1 7.873427244066e-1 4.422825982754e-1 5.431922527855e-1 1.886900662610e-1 4.680352919058e-1 4.778857766942e-2 5.251748103698e-2 8.024986320372e-3 3.979958182389e-2 7.257422637941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057267519561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691892966647e-1 5.389218023367e-1 4.227602433367e-1 8.110882198120e-1 3.935743446095e-1 4.880593914995e-1 1.935445131865e-1 5.200758272724e-1 6.738230638791e-2 4.109733203327e-2 8.570512416131e-3 5.090141419307e-2 5.210231581265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075877608111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669492955986e-1 5.385237176828e-1 3.677825269460e-1 7.559696172131e-1 4.285780249189e-1 5.413918813503e-1 2.259251258014e-1 4.831277115841e-1 5.377294051134e-2 6.174697775172e-2 1.354033171912e-2 4.112427998519e-2 9.744517704852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088546241166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695599668460e-1 5.402309756719e-1 3.996450366711e-1 7.699153023303e-1 3.807433984786e-1 4.898315132338e-1 2.359736799256e-1 5.263979034274e-1 9.466954179033e-2 4.454546125613e-2 1.485128794688e-2 5.869206542491e-2 6.349010816302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104965798993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645505966205e-1 5.380822246740e-1 4.054890236331e-1 7.604615897572e-1 3.845713562257e-1 4.959092154241e-1 2.439486577671e-1 5.209037673943e-1 9.389207032337e-2 4.935264551502e-2 1.544514606165e-2 6.398491663338e-2 6.837458896331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104396342914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668694191812e-1 5.331381425742e-1 3.714447865619e-1 7.667583268815e-1 4.149349946796e-1 5.352932287980e-1 2.481513704176e-1 4.862524667458e-1 5.686434325095e-2 6.888067274256e-2 1.551455761085e-2 3.927530335010e-2 1.010187301195e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032811989929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798876111336e-1 5.138656473141e-1 4.416050796253e-1 8.117172386054e-1 4.467336052366e-1 5.028127113439e-1 1.709768240433e-1 4.946890152958e-1 4.833297682850e-2 3.607343996597e-2 1.850402564019e-3 3.798485790533e-2 4.628258006701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079974532734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698140811979e-1 5.375855801627e-1 4.082974911923e-1 7.726775321194e-1 3.785422612927e-1 4.873084514273e-1 2.267743700836e-1 5.310022935222e-1 8.795854852140e-2 4.307673846517e-2 1.371198757184e-2 5.847305440316e-2 6.475214277401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090834418801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646847149738e-1 5.403350585245e-1 4.131749702382e-1 7.585706455205e-1 3.757883653484e-1 5.008957248784e-1 2.337587398535e-1 5.220256404880e-1 8.922331767291e-2 4.700733003585e-2 1.497984827957e-2 6.243407401534e-2 6.795598897246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046789525531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722784592956e-1 5.354981990414e-1 4.355951208397e-1 8.015731052137e-1 4.091690678114e-1 4.954755105954e-1 1.819107863213e-1 5.120982490871e-1 5.865669990036e-2 4.127158491104e-2 5.931207385843e-3 4.812614621848e-2 4.920538890954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.129321494238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.499654416966e-1 5.354028318972e-1 3.994054284579e-1 6.952781179520e-1 4.128747092078e-1 5.023815542860e-1 2.886847626002e-1 5.306116205537e-1 8.835346066665e-2 5.200612745661e-2 3.250647501568e-2 7.124083271818e-2 7.061013172912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039529082760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.479787365702e-1 5.528590579732e-1 3.827109058686e-1 7.200504285524e-1 4.236433155148e-1 5.345075401198e-1 2.191743316832e-1 4.890055711732e-1 5.301652317870e-2 7.193264935090e-2 1.590742652428e-2 4.060922720452e-2 8.813336904673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035306377571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797380567639e-1 5.123594912620e-1 4.485599075715e-1 8.136906783083e-1 4.446251273890e-1 4.967637327248e-1 1.705457053921e-1 5.006488364149e-1 4.684877696261e-2 3.611139947599e-2 1.933878534457e-3 3.588816916718e-2 4.759261760457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019711830857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806039282002e-1 5.096598867361e-1 4.400847324050e-1 8.137963171117e-1 4.415450552710e-1 4.879786765963e-1 1.711319198536e-1 5.076016653627e-1 4.463188736192e-2 3.723846369997e-2 1.745422252549e-3 3.620681036530e-2 4.748706564044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036582439474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766216043024e-1 5.140468079627e-1 4.424987089906e-1 8.097196395036e-1 4.445793467058e-1 4.919588076391e-1 1.753007629442e-1 5.030042940836e-1 4.575060484464e-2 4.290285617673e-2 1.807870249196e-3 3.911492549073e-2 4.927621058067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039722484927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747639387010e-1 5.110532643939e-1 4.397154972310e-1 8.251115027678e-1 4.411817476261e-1 5.005369393389e-1 1.810752229451e-1 4.954260110670e-1 4.858285406852e-2 3.704578822754e-2 1.769314957065e-3 3.560194551803e-2 4.785845808456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014298730125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787262184023e-1 5.132750074125e-1 4.436023306775e-1 7.945987586740e-1 4.448119309568e-1 4.987576822198e-1 1.712270182094e-1 4.999447730304e-1 4.671093723508e-2 3.926255278481e-2 1.757478281818e-3 3.560987307877e-2 4.601416916192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020911325409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646663379858e-1 5.271746290349e-1 4.259658589640e-1 7.886886850976e-1 4.425470003586e-1 4.813317015456e-1 1.873496591946e-1 5.211494106744e-1 4.738939546558e-2 4.702867316072e-2 1.778640380831e-3 3.556444641962e-2 5.027688712629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076301305946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589631365658e-1 5.406181889312e-1 4.207168650496e-1 7.498304666211e-1 3.728400145614e-1 5.146080165742e-1 2.379796691198e-1 4.961638179785e-1 8.318811433080e-2 4.346848900777e-2 1.729909823815e-2 6.833549227513e-2 7.228993669219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034231067920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781776569140e-1 5.126955654216e-1 4.399685163795e-1 8.186948442190e-1 4.384885358841e-1 5.028972038463e-1 1.740637187134e-1 4.979182672504e-1 4.740187768783e-2 3.647372861465e-2 1.937655417528e-3 3.830468093481e-2 4.720881663677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008111787972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792478202201e-1 5.143513535443e-1 4.423139821288e-1 7.913824046600e-1 4.347977483014e-1 5.003985675155e-1 1.721626074821e-1 5.059317718130e-1 4.764829306509e-2 3.763106454519e-2 1.790345995814e-3 3.444176044395e-2 4.601406825667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012911711597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790768006782e-1 5.140146085527e-1 4.428156559548e-1 7.902183773821e-1 4.448069413504e-1 4.984980379581e-1 1.712236090593e-1 5.031112630675e-1 4.716566862450e-2 3.671637305806e-2 1.746112424223e-3 3.723144296676e-2 4.628682052034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.115411961912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625722489464e-1 5.299735010337e-1 4.151835241094e-1 7.419659637276e-1 3.758076715379e-1 5.241186529020e-1 2.738653454163e-1 4.886450994586e-1 9.103490195046e-2 4.751801257299e-2 2.269890023561e-2 6.943808479640e-2 7.259005522448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.154870931289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656812338680e-1 5.224953345509e-1 4.093589762478e-1 7.191484560620e-1 4.015138038835e-1 5.131842499947e-1 2.931460781487e-1 5.133221259531e-1 6.296814099686e-2 8.045650171525e-2 2.724271307492e-2 4.351361213610e-2 1.028397046568e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036671769896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707446067880e-1 5.162290437383e-1 4.337228594136e-1 8.177580998504e-1 4.443775825173e-1 4.836391860193e-1 1.849111415615e-1 5.113828549852e-1 4.778607540491e-2 3.768169082357e-2 1.563294206477e-3 3.747784574026e-2 4.939748884690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017686690282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802529199990e-1 5.107195760325e-1 4.408358990814e-1 8.063014411681e-1 4.398635292333e-1 4.907751235545e-1 1.725973028644e-1 5.076777915982e-1 4.538688643515e-2 3.628543936055e-2 1.852917164766e-3 3.821217655242e-2 4.692568723731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036180136124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757713761387e-1 5.137641952762e-1 4.446124518585e-1 8.110954844270e-1 4.415817550223e-1 4.969019159626e-1 1.759236117398e-1 4.979828966333e-1 4.587818587500e-2 4.403592813014e-2 1.823551417284e-3 3.818093070444e-2 4.862785293887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037892130007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732595707468e-1 5.143785367748e-1 4.364492646289e-1 8.210364163181e-1 4.408436469762e-1 5.085161288249e-1 1.804037183033e-1 4.877320423681e-1 4.867480746928e-2 3.851043842964e-2 1.806474276129e-3 3.908468108828e-2 4.719640380216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017735814431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785443959463e-1 5.120148972559e-1 4.433489634844e-1 8.011337257916e-1 4.447697804992e-1 4.986901362671e-1 1.711643577326e-1 4.996092563970e-1 4.671212011993e-2 3.870450499123e-2 1.772401959715e-3 3.536231321614e-2 4.590896076963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022033734905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647836286280e-1 5.269910050250e-1 4.268558996018e-1 7.889606170421e-1 4.431675311917e-1 4.826174046570e-1 1.861208559597e-1 5.191860893573e-1 4.826935323088e-2 4.761860360269e-2 1.722856500829e-3 3.583296513194e-2 4.990692497650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.124011120998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589188010300e-1 5.297790826971e-1 4.099398083143e-1 7.280095396881e-1 3.896719156555e-1 5.207297523890e-1 2.818666630833e-1 4.988063508009e-1 9.170349623736e-2 4.810281742954e-2 2.487986855503e-2 7.004058654096e-2 7.156243857736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032679382503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740314844026e-1 5.147971623000e-1 4.378216723563e-1 8.166712539379e-1 4.340762375559e-1 5.056174258906e-1 1.821656515848e-1 4.927995186632e-1 4.855153807884e-2 3.814056782342e-2 1.830559761635e-3 3.851512362547e-2 4.766118652252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010010466746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793739250305e-1 5.140798782204e-1 4.418801024382e-1 7.933468053271e-1 4.358868504081e-1 4.987464866260e-1 1.721980365789e-1 5.063816129138e-1 4.724493005514e-2 3.764540993333e-2 1.839098411746e-3 3.502809737452e-2 4.635923342859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016857638504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797060201056e-1 5.126990527621e-1 4.438925965866e-1 7.964102232378e-1 4.470306475794e-1 4.966144884967e-1 1.698212469323e-1 5.023959924588e-1 4.688597738451e-2 3.586375610291e-2 1.734649880536e-3 3.729573103686e-2 4.650725593929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047659842469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.580238146019e-1 5.470286058620e-1 4.258467235729e-1 7.424092010987e-1 3.710564005167e-1 5.058999774257e-1 2.163361202576e-1 5.155319017831e-1 7.772482991805e-2 4.298736427316e-2 1.401814943880e-2 6.333974007764e-2 6.745701364318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.122420895796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596019699059e-1 5.317805035323e-1 3.994237846740e-1 7.129349414839e-1 4.077970837894e-1 5.186798085803e-1 2.747004678143e-1 5.090610089385e-1 5.958528174725e-2 7.966910004329e-2 2.475898704092e-2 4.142870805835e-2 1.029992501875e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037527556300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745495538947e-1 5.145406210186e-1 4.369263737072e-1 8.218720877649e-1 4.444183256434e-1 4.842227552017e-1 1.809888338616e-1 5.088913752699e-1 4.699266436248e-2 3.621684614005e-2 1.710638127412e-3 3.703360150839e-2 4.916387979941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013474977981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800922953815e-1 5.127237134293e-1 4.413303177924e-1 7.955050732731e-1 4.404809109666e-1 4.907314079957e-1 1.722656202783e-1 5.092532946416e-1 4.558176150718e-2 3.698449433864e-2 1.820280234096e-3 3.955090322886e-2 4.715490491430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031464720890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767977239397e-1 5.160471430355e-1 4.402938702193e-1 8.094140495341e-1 4.436593590182e-1 4.899848343340e-1 1.747739992038e-1 5.069294792290e-1 4.628007628974e-2 3.909562951577e-2 1.671946036309e-3 3.630954555245e-2 5.020706498237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032292883286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786410851199e-1 5.133266861255e-1 4.421726247134e-1 8.035653667496e-1 4.496789367577e-1 5.055571122985e-1 1.696296648872e-1 4.978734545740e-1 4.722957488165e-2 3.882451437692e-2 1.997939711735e-3 3.684492209488e-2 4.695100099492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023252309578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798248325602e-1 5.088950663498e-1 4.439534783511e-1 8.184153880922e-1 4.444189970856e-1 4.966728850447e-1 1.695513559416e-1 4.967729148875e-1 4.672179578625e-2 3.612192413622e-2 1.681810690943e-3 3.476135611663e-2 4.546050453564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023046046168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600110157366e-1 5.285829285370e-1 4.246052362732e-1 7.899274676365e-1 4.448668077725e-1 4.713454766663e-1 1.906050033243e-1 5.246296459383e-1 4.949563283067e-2 4.751147273064e-2 1.669833386766e-3 3.894889338075e-2 5.084663195496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032156781069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693665255574e-1 5.358991946008e-1 4.352454750376e-1 7.933528805711e-1 4.005738276698e-1 4.895704878731e-1 1.815414648086e-1 5.195436793723e-1 6.044113672279e-2 3.900850799310e-2 6.775609942421e-3 4.860137871393e-2 5.223661220635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015549641563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800320210062e-1 5.140185389270e-1 4.441007766326e-1 7.907531272711e-1 4.455051210770e-1 4.990706247464e-1 1.675752648882e-1 5.040981174112e-1 4.659352860480e-2 3.635921583343e-2 1.936120696611e-3 3.892954142007e-2 4.657764304870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010028638792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799283692440e-1 5.123384026171e-1 4.404994800780e-1 8.033492034402e-1 4.322677969998e-1 4.992976996644e-1 1.736465117047e-1 5.044625956765e-1 4.777128968650e-2 3.504645979145e-2 1.692933509991e-3 3.405213194844e-2 4.567576443078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009701800836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795242716642e-1 5.152643592152e-1 4.430411292505e-1 7.835263004937e-1 4.474485105550e-1 4.984248458172e-1 1.687915550451e-1 5.052282569569e-1 4.719387052141e-2 3.567044948071e-2 1.618676223246e-3 3.689637498587e-2 4.707320062737e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.569349877774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.332423241493e-1 5.866656989971e-1 6.163398070944e-1 1.577518801994e0 7.865289553701e-1 4.593487080121e-1 8.591375890181e-2 3.835666182849e-1 3.919468919093e-2 1.976794977557e-2 2.422806296543e-2 1.957477432026e-2 3.745972871725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.412952400102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.270580436173e-1 6.652307360452e-1 5.576044261730e-1 1.521839551443e0 4.092873900700e-1 5.124626235257e-1 1.580819436287e-1 5.910279760879e-1 4.780649785307e-2 2.597371048161e-2 2.439483947200e-2 2.753302822227e-2 4.465163348212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.456850817368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.824080033708e-1 6.353702787474e-1 5.526492612854e-1 1.556304101725e0 5.029408392662e-1 4.964010510534e-1 1.305931700128e-1 5.389512434935e-1 4.476835015275e-2 2.447234050146e-2 2.458713568459e-2 2.461893652041e-2 4.278610555404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.273330746751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.181447620621e-1 7.198843807166e-1 2.597134680575e-1 1.528353452116e0 2.623672852622e-1 6.477651785216e-1 1.861767678459e-1 6.607327984942e-1 5.003457245026e-2 3.402611363433e-2 2.233583606522e-2 3.310033093493e-2 5.069580058931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.292396331323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.271915207133e-1 7.102436618312e-1 2.794193364242e-1 1.521403119978e0 3.002975572975e-1 6.433899647405e-1 1.837539699035e-1 6.384792155755e-1 4.942029679920e-2 3.342675198831e-2 2.267396435108e-2 3.206666112526e-2 5.063031059539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.277250247033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.225315136197e-1 7.172066949263e-1 2.558296288875e-1 1.529890539345e0 2.754160777230e-1 6.439076204041e-1 1.834025430671e-1 6.594120109478e-1 5.008298676563e-2 3.436951428260e-2 2.195651564191e-2 3.378690245742e-2 4.945769896458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.101869662069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.102951913960e-1 8.264053409611e-1 3.857547352815e-2 1.380060734801e0 1.422751794997e-1 8.151826644445e-1 2.799129559856e-1 7.821429113713e-1 5.671619398027e-2 4.697216704060e-2 1.746562254843e-2 4.564214412224e-2 6.022308239087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.105815385039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.162014610398e-1 8.221184243807e-1 7.040122688931e-2 1.393790460856e0 1.143989348205e-1 8.006468336856e-1 2.553957226027e-1 8.124460828616e-1 5.617388609955e-2 4.521122461148e-2 1.710909087225e-2 4.442700696489e-2 5.749502935436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.117567337233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.949114796583e-1 8.172494001594e-1 5.754542194036e-2 1.345571928041e0 1.767278281444e-1 8.452022962966e-1 2.852318728977e-1 7.686318258957e-1 5.594575318313e-2 4.744444553904e-2 1.709099220627e-2 4.565284556398e-2 6.036124770746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.102070156623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.226794796073e-1 8.250133123299e-1 6.616654096914e-2 1.413988097435e0 9.627491751788e-2 7.927666250759e-1 2.431796709442e-1 8.238280987153e-1 5.632983755879e-2 4.474360724223e-2 1.689720174686e-2 4.400941498262e-2 5.619335249789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.097616055223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.171954114208e-1 8.279867421685e-1 5.676097146467e-2 1.400999908669e0 1.011493299083e-1 8.099766419733e-1 2.592300060730e-1 8.017346199942e-1 5.659606156987e-2 4.578800737327e-2 1.706829037688e-2 4.521993669950e-2 5.791012753174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.139006427090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.043748795380e-1 8.032216956961e-1 1.640207448846e-1 1.353488544123e0 1.262884824261e-1 7.614346539261e-1 2.847155262094e-1 8.166573583857e-1 5.995061298297e-2 4.479404447852e-2 1.789460257207e-2 4.496286895715e-2 5.720241291035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.159971723703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.618608020409e-1 7.899135263071e-1 2.797898416410e-1 1.277267329053e0 1.175081184301e-1 7.461619833313e-1 3.060548690543e-1 8.590716320176e-1 6.111563739838e-2 4.315377737309e-2 1.768080120593e-2 4.432357721015e-2 5.606982863955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.144793174363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.865572258660e-1 7.996673570931e-1 2.381965834809e-1 1.321814494375e0 9.181489089348e-2 7.452158320265e-1 2.907384225067e-1 8.486729974004e-1 6.063410340868e-2 4.426703845703e-2 1.785679695331e-2 4.446755291264e-2 5.488987898934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.104402034820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.251790828796e-1 8.252874992830e-1 9.883044353099e-2 1.403051516366e0 7.830956153709e-2 7.600167888364e-1 2.610700655154e-1 8.304534811835e-1 5.804379561176e-2 4.581449597220e-2 1.755377491761e-2 4.470179448094e-2 5.608973470515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.123011724593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.066490838345e-1 8.152297419976e-1 1.218602133888e-1 1.368770289895e0 1.112831026834e-1 7.808769847773e-1 2.881439406153e-1 8.046735221136e-1 5.844926701945e-2 4.506857412759e-2 1.783709379899e-2 4.684299863164e-2 5.732691170955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.119877048644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.203212433234e-1 8.175621091911e-1 1.294029805828e-1 1.385591731349e0 8.688099933894e-2 7.692538516970e-1 2.724276552824e-1 8.161090693094e-1 5.880877344821e-2 4.426038842592e-2 1.777719735152e-2 4.585209672127e-2 5.562895262337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.150650643618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.957681222810e-1 7.964361836532e-1 2.018834162469e-1 1.344372411303e0 1.173680177119e-1 7.539037934541e-1 2.862169542881e-1 8.320804476188e-1 5.928075773379e-2 4.382951648997e-2 1.768058204519e-2 4.537409399507e-2 5.645634679727e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.763498157272e-3" y3="-3.296028061567e-3" z3="-2.379670908505e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235383216659e0" y3="7.117791023858e-1" z3="-4.030237959873e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190587978721e0" y3="2.037100164608e0" z3="1.708052151165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.485162145463e-2" y3="2.824061717508e0" z3="7.796836899154e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474024852798e0" y3="-5.959690400876e-2" z3="1.187822533484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.159432195440e0" y3="6.868600117175e-1" z3="1.342015811556e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201966957555e0" y3="2.150153081232e0" z3="6.954038883799e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457679332520e0" y3="2.872354455600e0" z3="3.277582873550e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912951601107e0" y3="-2.285856537189e-3" z3="4.976644579377e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726371058134e0" y3="6.909136180441e-1" z3="6.094182002300e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707502889461e0" y3="2.136736639966e0" z3="-5.588059455512e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.848786501048e0" y3="2.835275193197e0" z3="1.204218488224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368041193194e0" y3="-2.315994668547e-3" z3="-1.171646550742e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136251512296e0" y3="7.089604840089e-1" z3="-4.663281296561e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164730064912e0" y3="2.048400377454e0" z3="1.615088286711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403618835570e0" y3="2.825629912984e0" z3="8.461382327039e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840010343413e0" y3="-6.112291335415e-2" z3="1.149086881292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536952032091e0" y3="6.932206884043e-1" z3="1.104316413771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.571383379421e0" y3="2.145619759633e0" z3="5.335839407621e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825559529034e0" y3="2.872728974207e0" z3="3.145030438394e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228311660407e1" y3="-2.041309896426e-3" z3="-5.459312713544e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109884465189e1" y3="6.892287581226e-1" z3="7.408766919061e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107614546696e1" y3="2.140676311008e0" z3="1.974298175138e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223533829432e1" y3="2.823408865884e0" z3="8.812414276721e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473789474135e1" y3="-4.220403067144e-3" z3="-2.868584422267e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350857161925e1" y3="7.081919861830e-1" z3="-2.929548264071e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351446670955e1" y3="2.071759295483e0" z3="1.073900296208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476918243893e1" y3="2.824472238915e0" z3="6.798076394519e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722255393861e1" y3="-7.252801776645e-2" z3="1.516033616237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589604394395e1" y3="7.011647897180e-1" z3="1.383178761771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594031661162e1" y3="2.149995659235e0" z3="6.377934866114e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719437729471e1" y3="2.868891763139e0" z3="3.111482598014e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965206671448e1" y3="-2.756967025935e-3" z3="1.721426924585e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847335093238e1" y3="6.903912664061e-1" z3="8.411085533292e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844888214552e1" y3="2.135797697124e0" z3="-1.024407503915e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957186709985e1" y3="2.841325446170e0" z3="1.353602124210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.088949069245e-2" y3="4.271258923831e0" z3="1.836651186681e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229734315427e0" y3="4.987161637639e0" z3="1.592043660745e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229316411430e0" y3="6.379147486342e0" z3="2.158154915310e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.378559560132e-4" y3="7.088259367686e0" z3="-1.505082749538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452923310628e0" y3="4.255393789895e0" z3="3.075360324136e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226471668838e0" y3="4.962817133051e0" z3="4.707516363140e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223143026112e0" y3="6.379591011743e0" z3="-1.175624407884e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.413502761337e0" y3="7.067968858451e0" z3="5.425673385697e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.874415443936e0" y3="4.286112209661e0" z3="6.286285373043e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681035466557e0" y3="4.960381133502e0" z3="-7.608410802446e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677649794888e0" y3="6.333984056367e0" z3="5.983018799382e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956047107883e0" y3="7.065773741941e0" z3="7.495174774206e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394922760461e0" y3="4.273886357453e0" z3="2.818476322251e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139129181133e0" y3="4.991026429546e0" z3="2.042140632129e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142559812422e0" y3="6.379158442449e0" z3="1.347966837189e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367243060476e0" y3="7.088664927661e0" z3="-1.372611461625e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823432676851e0" y3="4.254534012040e0" z3="-3.499438527131e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597214537341e0" y3="4.963481843670e0" z3="5.524679459148e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592187402576e0" y3="6.379602406488e0" z3="-8.102769549564e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.780476317496e0" y3="7.057808824890e0" z3="7.243529479500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224332794038e1" y3="4.281534482693e0" z3="5.834789357416e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104808426480e1" y3="4.961576143525e0" z3="-5.741540517895e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105912247738e1" y3="6.336265841022e0" z3="5.154994022312e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231516217933e1" y3="7.069292052008e0" z3="3.806571825277e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477241172427e1" y3="4.276300080995e0" z3="4.634917981815e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350792063811e1" y3="4.999944568987e0" z3="3.942134376336e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351126210189e1" y3="6.381236322039e0" z3="2.559044697969e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473753068613e1" y3="7.089947920609e0" z3="-2.252032015425e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719224186838e1" y3="4.253612998262e0" z3="1.740509762045e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596798571146e1" y3="4.963551661360e0" z3="-1.892432360925e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596524960487e1" y3="6.377185276657e0" z3="-4.343891943913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712744876061e1" y3="7.072846694729e0" z3="1.455771209635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961448180696e1" y3="4.288186020061e0" z3="7.806718425890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841689124506e1" y3="4.963148300735e0" z3="-2.909833131410e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844425018198e1" y3="6.317784216878e0" z3="1.419961272913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969580752808e1" y3="7.075759199953e0" z3="9.368164956078e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.068957888995e-2" y3="8.460856988495e0" z3="6.480814927762e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262900705019e0" y3="9.202973239943e0" z3="4.259615451871e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.265021087140e0" y3="1.065367577667e1" z3="3.270527958702e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247168125893e-2" y3="1.138612785722e1" z3="5.923702783014e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.429494911121e0" y3="8.522780558116e0" z3="2.078124693303e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263046642909e0" y3="9.187762251408e0" z3="8.974897542622e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270571837223e0" y3="1.067069894109e1" z3="9.551709688564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457870765779e0" y3="1.134258537936e1" z3="-3.967517315902e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938712664062e0" y3="8.526167177459e0" z3="3.909664013709e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681260297937e0" y3="9.260718973614e0" z3="5.202445149885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683552482793e0" y3="1.063606594003e1" z3="-6.301418306206e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906652014657e0" y3="1.134510610997e1" z3="-1.148799101032e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373582508276e0" y3="8.459024463275e0" z3="7.271251410581e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.104899040670e0" y3="9.196771719566e0" z3="7.203473744680e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.097236712483e0" y3="1.066628217974e1" z3="7.591550715004e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375101583270e0" y3="1.138676182879e1" z3="5.043525120943e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.786823254854e0" y3="8.531286198151e0" z3="6.501610571077e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624646907967e0" y3="9.206035829667e0" z3="2.421757293761e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629185968195e0" y3="1.065606074946e1" z3="3.261277340867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826905652885e0" y3="1.134391226162e1" z3="-6.831973736504e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230448706689e1" y3="8.522702241839e0" z3="1.566759188009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105885218881e1" y3="9.263576473116e0" z3="6.341365009068e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105275975354e1" y3="1.063667460966e1" z3="-1.150772890285e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227607832243e1" y3="1.134365074979e1" z3="-2.831839976510e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474485001581e1" y3="8.462008919368e0" z3="6.211554168700e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347629448703e1" y3="9.180164842217e0" z3="7.814680054126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345379436296e1" y3="1.068023049563e1" z3="1.184249680270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475189901886e1" y3="1.139119923732e1" z3="7.278054815470e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716257101405e1" y3="8.540271604503e0" z3="9.634772789474e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598800379377e1" y3="9.203818660179e0" z3="2.011102182807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599806524995e1" y3="1.065329367981e1" z3="2.643623049279e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719538562242e1" y3="1.134194644438e1" z3="-1.492056550573e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967627434138e1" y3="8.523517793809e0" z3="3.104489242744e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842402667976e1" y3="9.250370957495e0" z3="3.282819629141e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842348956620e1" y3="1.063563318408e1" z3="-1.862585728302e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964868566975e1" y3="1.134437432338e1" z3="-4.087441280899e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235406095936e-3" y3="1.276371837800e1" z3="-1.475221389584e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232145382297e0" y3="1.347390296937e1" z3="-2.652991355013e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238743795579e0" y3="1.485730096775e1" z3="1.458041249829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.971023633138e-3" y3="1.557708349789e1" z3="1.751673656141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452301863136e0" y3="1.272506787535e1" z3="1.216083418573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.193065021259e0" y3="1.345022569041e1" z3="1.330630882080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200410919147e0" y3="1.490241568662e1" z3="9.930162618230e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453186742966e0" y3="1.563868310124e1" z3="1.749702263318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911949820577e0" y3="1.276122548328e1" z3="-1.251056843711e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718483543506e0" y3="1.344686540802e1" z3="1.471670893006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719237890520e0" y3="1.490834463242e1" z3="1.730237171857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890880228942e0" y3="1.558170265819e1" z3="7.358570395143e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365633123051e0" y3="1.276354969069e1" z3="-5.630087498848e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139706388550e0" y3="1.347378708637e1" z3="3.529039672213e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139328196697e0" y3="1.486252988429e1" z3="5.597032411922e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391553139837e0" y3="1.557402162053e1" z3="1.400016833128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819653304964e0" y3="1.272302777995e1" z3="1.425724278730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565150395906e0" y3="1.345253603051e1" z3="1.076716273478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.562869822164e0" y3="1.490561987642e1" z3="1.358017680005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819906395621e0" y3="1.563648157673e1" z3="1.620990801477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228341735334e1" y3="1.276096475252e1" z3="-2.141589696524e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108619432138e1" y3="1.344597495864e1" z3="1.630761192052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108355579568e1" y3="1.490949583545e1" z3="1.712048032954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226030605712e1" y3="1.557419024239e1" z3="1.378513428997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473317274586e1" y3="1.276387199288e1" z3="-2.833070379498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350770040055e1" y3="1.347398319775e1" z3="1.689238334249e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350963461462e1" y3="1.486093252610e1" z3="7.484880958541e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475700237725e1" y3="1.558530682206e1" z3="6.677474623811e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719432122805e1" y3="1.272659788803e1" z3="1.376887551382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593565311008e1" y3="1.344864418258e1" z3="1.350675556514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593014664336e1" y3="1.490797862527e1" z3="1.650137649532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719476880151e1" y3="1.563995377124e1" z3="1.598579802333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965181615206e1" y3="1.276069151234e1" z3="-2.149642102957e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845583359278e1" y3="1.344945869865e1" z3="1.435062903925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846070783972e1" y3="1.490836089052e1" z3="1.690912527644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963556427817e1" y3="1.558951374093e1" z3="5.105232271498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.238688087035e-2" y3="1.703978334190e1" z3="2.984908001281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243858884241e0" y3="1.775691102232e1" z3="2.261985537350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230787881615e0" y3="1.914441582809e1" z3="-1.699171820261e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.455501869456e-3" y3="1.985227530741e1" z3="7.825906688794e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452506323554e0" y3="1.701802062830e1" z3="-4.080411133803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232707377431e0" y3="1.772740799611e1" z3="-6.583358711607e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223586231715e0" y3="1.914217277182e1" z3="-1.477070949235e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451702517879e0" y3="1.984879769199e1" z3="-2.154896095412e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.870835561478e0" y3="1.702667330070e1" z3="2.115545449757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681972758998e0" y3="1.772655483151e1" z3="-1.878135435663e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683633518721e0" y3="1.914496264090e1" z3="-4.181252354636e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910767292569e0" y3="1.985070521040e1" z3="-6.056569590509e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408078757422e0" y3="1.702360569955e1" z3="2.378730163196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131396936743e0" y3="1.777317555965e1" z3="3.294290134766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140637418615e0" y3="1.914878116940e1" z3="-7.042093079909e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367910191962e0" y3="1.985038621976e1" z3="-1.963479865061e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824599816856e0" y3="1.701726119160e1" z3="-3.424232198336e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598781396488e0" y3="1.772875563386e1" z3="-5.177528560578e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594756346222e0" y3="1.914336253084e1" z3="-6.529413714018e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820666267484e0" y3="1.984926382526e1" z3="-1.544307195342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224277509638e1" y3="1.702565253743e1" z3="2.433016795223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104806803772e1" y3="1.772919593148e1" z3="-5.309535209762e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105446561777e1" y3="1.914387450313e1" z3="-3.548917674618e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023072516e1" y3="1.985094575245e1" z3="-5.297998961349e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477355617753e1" y3="1.702869946815e1" z3="1.927938648289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352264298089e1" y3="1.776329851085e1" z3="2.735359593335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350714393706e1" y3="1.914830980107e1" z3="-5.403318875003e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473855409803e1" y3="1.984963443383e1" z3="-1.145088582470e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719295844837e1" y3="1.701727735935e1" z3="-3.812656964126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596622717968e1" y3="1.772520033419e1" z3="-1.161320301430e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596397534633e1" y3="1.914414962426e1" z3="-4.571066815184e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718942240813e1" y3="1.984978870259e1" z3="-4.180602278322e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962733651633e1" y3="1.702834666692e1" z3="9.859671654157e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842459927037e1" y3="1.772389518963e1" z3="1.421246755430e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842444235745e1" y3="1.914596540030e1" z3="2.682624818832e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964930366405e1" y3="1.985084092835e1" z3="-6.491305942725e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.613517087790e-1" y3="1.637972369280e1" z3="-6.633248795026e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.193446146887e0" y3="1.653227771028e1" z3="-5.168168384823e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340115509523e1" y3="1.649310412864e1" z3="-5.525508938354e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.466009386998e0" y3="1.421934993514e1" z3="-3.892859316556e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.896532773210e0" y3="1.419900314591e1" z3="-4.067747964773e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718113283089e1" y3="1.421374249600e1" z3="-3.883390486071e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417577646912e-1" y3="9.909946906358e0" z3="-1.397800773282e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.272221091749e0" y3="9.877965795181e0" z3="-1.419800074277e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.456181785510e1" y3="9.952523542398e0" z3="-1.325468828843e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.727483730980e0" y3="7.774714551150e0" z3="-1.397364102792e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095814922671e1" y3="7.819594537955e0" z3="-1.320016738086e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.831245385719e1" y3="7.632786280777e0" z3="-1.774205948092e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.337784560891e0" y3="3.302785153524e0" z3="-1.896734808808e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.068433265818e0" y3="3.336173701324e0" z3="-1.806732620300e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348634987141e1" y3="3.439834228496e0" z3="-1.553433610632e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.340968722497e0" y3="1.287652169166e0" z3="-1.653862081877e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.755065102255e0" y3="1.291248268020e0" z3="-1.633584196505e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709335946350e1" y3="1.230140554390e0" z3="-1.791495541496e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0018,-.0033,-.0024;-1.2354,.7118,-.004;-1.1906,2.0371,.0171;.0349,2.8241,.0078;2.474,-.0596,.0119;1.1594,.6869,.0134;1.202,2.1502,.007;2.4577,2.8724,.0033;4.913,-.0023,.0005;3.7264,.6909,.0061;3.7075,2.1367,-.0001;4.8488,2.8353,.012;7.368,-.0023,-.0012;6.1363,.709,-.0047;6.1647,2.0484,.0162;7.4036,2.8256,.0085;9.84,-.0611,.0115;8.537,.6932,.011;8.5714,2.1456,.0053;9.8256,2.8727,.0031;12.2831,-.002,-.0001;11.0988,.6892,.0074;11.0761,2.1407,.002;12.2353,2.8234,.0088;14.7379,-.0042,-.0029;13.5086,.7082,-.0029;13.5145,2.0718,.0107;14.7692,2.8245,.0068;17.2226,-.0725,.0152;15.896,.7012,.0138;15.9403,2.15,.0064;17.1944,2.8689,.0031;19.6521,-.0028,.0002;18.4734,.6904,.0084;18.4489,2.1358,-.001;19.5719,2.8413,.0135;.0209,4.2713,.0018;-1.2297,4.9872,.0016;-1.2293,6.3791,.0002;-.0007,7.0883,-.0015;2.4529,4.2554,.0003;1.2265,4.9628,.0005;1.2231,6.3796,-.0001;2.4135,7.068,.0054;4.8744,4.2861,.0063;3.681,4.9604,-.0008;3.6776,6.334,.006;4.956,7.0658,.0075;7.3949,4.2739,.0028;6.1391,4.991,.002;6.1426,6.3792,.0001;7.3672,7.0887,-.0014;9.8234,4.2545,0;8.5972,4.9635,.0006;8.5922,6.3796,-.0008;9.7805,7.0578,.0072;12.2433,4.2815,.0058;11.0481,4.9616,-.0006;11.0591,6.3363,.0052;12.3152,7.0693,.0038;14.7724,4.2763,.0046;13.5079,4.9999,.0039;13.5113,6.3812,.0003;14.7375,7.0899,-.0002;17.1922,4.2536,0;15.968,4.9636,-.0002;15.9652,6.3772,-.0043;17.1274,7.0728,.0146;19.6145,4.2882,.0078;18.4169,4.9631,-.0029;18.4443,6.3178,.0142;19.6958,7.0758,.0094;-.0107,8.4609,.0065;-1.2629,9.203,.0043;-1.265,10.6537,.0033;-.0125,11.3861,.0059;2.4295,8.5228,.0021;1.263,9.1878,.009;1.2706,10.6707,.0096;2.4579,11.3426,-.004;4.9387,8.5262,.0039;3.6813,9.2607,.0052;3.6836,10.6361,-.0006;4.9067,11.3451,-.0011;7.3736,8.459,.0073;6.1049,9.1968,.0072;6.0972,10.6663,.0076;7.3751,11.3868,.005;9.7868,8.5313,.0065;8.6246,9.206,.0024;8.6292,10.6561,.0033;9.8269,11.3439,-.0007;12.3045,8.5227,.0016;11.0589,9.2636,.0063;11.0528,10.6367,-.0012;12.2761,11.3437,-.0028;14.7449,8.462,.0062;13.4763,9.1802,.0078;13.4538,10.6802,.0118;14.7519,11.3912,.0073;17.1626,8.5403,.0096;15.988,9.2038,.002;15.9981,10.6533,.0026;17.1954,11.3419,-.0015;19.6763,8.5235,.0031;18.424,9.2504,.0033;18.4235,10.6356,0;19.6487,11.3444,-.0004;-.0012,12.7637,-.0015;-1.2321,13.4739,-.0003;-1.2387,14.8573,.0146;.009,15.5771,.0175;2.4523,12.7251,.0122;1.1931,13.4502,.0133;1.2004,14.9024,.0099;2.4532,15.6387,.0175;4.9119,12.7612,-.0013;3.7185,13.4469,.0147;3.7192,14.9083,.0173;4.8909,15.5817,.0074;7.3656,12.7635,-.0006;6.1397,13.4738,.0004;6.1393,14.8625,.0056;7.3916,15.574,.014;9.8197,12.723,.0143;8.5652,13.4525,.0108;8.5629,14.9056,.0136;9.8199,15.6365,.0162;12.2834,12.761,-.0021;11.0862,13.446,.0163;11.0836,14.9095,.0171;12.2603,15.5742,.0138;14.7332,12.7639,-.0028;13.5077,13.474,.0002;13.5096,14.8609,.0075;14.757,15.5853,.0067;17.1943,12.7266,.0138;15.9357,13.4486,.0135;15.9301,14.908,.0165;17.1948,15.64,.016;19.6518,12.7607,-.0021;18.4558,13.4495,.0144;18.4607,14.9084,.0169;19.6356,15.5895,.0051;.0224,17.0398,.0298;-1.2439,17.7569,.0226;-1.2308,19.1444,-.0017;-.0015,19.8523,.0001;2.4525,17.018,-.0041;1.2327,17.7274,-.0066;1.2236,19.1422,-.0001;2.4517,19.8488,-.0022;4.8708,17.0267,.0212;3.682,17.7266,-.0019;3.6836,19.145,-.0004;4.9108,19.8507,-.0001;7.4081,17.0236,.0238;6.1314,17.7732,.0329;6.1406,19.1488,-.007;7.3679,19.8504,-.0002;9.8246,17.0173,-.0034;8.5988,17.7288,-.0052;8.5948,19.1434,-.0007;9.8207,19.8493,-.0015;12.2428,17.0257,.0243;11.0481,17.7292,-.0053;11.0545,19.1439,-.0004;12.2802,19.8509,-.0005;14.7736,17.0287,.0193;13.5226,17.7633,.0274;13.5071,19.1483,-.0054;14.7386,19.8496,-.0001;17.193,17.0173,-.0038;15.9662,17.7252,-.0012;15.964,19.1441,-.0005;17.1894,19.8498,-.0042;19.6273,17.0283,.0099;18.4246,17.7239,.0014;18.4244,19.146,.0003;19.6493,19.8508,-.0006;-.9614,16.3797,-.6633;6.1934,16.5323,-.5168;13.4012,16.4931,-.5526;2.466,14.2193,-.3893;9.8965,14.199,-.4068;17.1811,14.2137,-.3883;.1418,9.9099,-.1398;7.2722,9.878,-.142;14.5618,9.9525,-.1325;3.7275,7.7747,-.1397;10.9581,7.8196,-.132;18.3125,7.6328,-.1774;-1.3378,3.3028,-.1897;6.0684,3.3362,-.1807;13.4863,3.4398,-.1553;2.341,1.2877,-.1654;9.7551,1.2912,-.1634;17.0934,1.2301,-.1791;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="4">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.763498157272e-3" y3="-3.296028061567e-3" z3="-2.379670908505e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235383216659e0" y3="7.117791023858e-1" z3="-4.030237959873e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190587978721e0" y3="2.037100164608e0" z3="1.708052151165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.485162145463e-2" y3="2.824061717508e0" z3="7.796836899154e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474024852798e0" y3="-5.959690400876e-2" z3="1.187822533484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.159432195440e0" y3="6.868600117175e-1" z3="1.342015811556e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201966957555e0" y3="2.150153081232e0" z3="6.954038883799e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457679332520e0" y3="2.872354455600e0" z3="3.277582873550e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912951601107e0" y3="-2.285856537189e-3" z3="4.976644579377e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726371058134e0" y3="6.909136180441e-1" z3="6.094182002300e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707502889461e0" y3="2.136736639966e0" z3="-5.588059455512e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.848786501048e0" y3="2.835275193197e0" z3="1.204218488224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368041193194e0" y3="-2.315994668547e-3" z3="-1.171646550742e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136251512296e0" y3="7.089604840089e-1" z3="-4.663281296561e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164730064912e0" y3="2.048400377454e0" z3="1.615088286711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403618835570e0" y3="2.825629912984e0" z3="8.461382327039e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840010343413e0" y3="-6.112291335415e-2" z3="1.149086881292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536952032091e0" y3="6.932206884043e-1" z3="1.104316413771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.571383379421e0" y3="2.145619759633e0" z3="5.335839407621e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825559529034e0" y3="2.872728974207e0" z3="3.145030438394e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228311660407e1" y3="-2.041309896426e-3" z3="-5.459312713544e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109884465189e1" y3="6.892287581226e-1" z3="7.408766919061e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107614546696e1" y3="2.140676311008e0" z3="1.974298175138e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223533829432e1" y3="2.823408865884e0" z3="8.812414276721e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473789474135e1" y3="-4.220403067144e-3" z3="-2.868584422267e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350857161925e1" y3="7.081919861830e-1" z3="-2.929548264071e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351446670955e1" y3="2.071759295483e0" z3="1.073900296208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476918243893e1" y3="2.824472238915e0" z3="6.798076394519e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722255393861e1" y3="-7.252801776645e-2" z3="1.516033616237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589604394395e1" y3="7.011647897180e-1" z3="1.383178761771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594031661162e1" y3="2.149995659235e0" z3="6.377934866114e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719437729471e1" y3="2.868891763139e0" z3="3.111482598014e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965206671448e1" y3="-2.756967025935e-3" z3="1.721426924585e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847335093238e1" y3="6.903912664061e-1" z3="8.411085533292e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844888214552e1" y3="2.135797697124e0" z3="-1.024407503915e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957186709985e1" y3="2.841325446170e0" z3="1.353602124210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.088949069245e-2" y3="4.271258923831e0" z3="1.836651186681e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229734315427e0" y3="4.987161637639e0" z3="1.592043660745e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229316411430e0" y3="6.379147486342e0" z3="2.158154915310e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.378559560132e-4" y3="7.088259367686e0" z3="-1.505082749538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452923310628e0" y3="4.255393789895e0" z3="3.075360324136e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226471668838e0" y3="4.962817133051e0" z3="4.707516363140e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223143026112e0" y3="6.379591011743e0" z3="-1.175624407884e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.413502761337e0" y3="7.067968858451e0" z3="5.425673385697e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.874415443936e0" y3="4.286112209661e0" z3="6.286285373043e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681035466557e0" y3="4.960381133502e0" z3="-7.608410802446e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677649794888e0" y3="6.333984056367e0" z3="5.983018799382e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956047107883e0" y3="7.065773741941e0" z3="7.495174774206e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394922760461e0" y3="4.273886357453e0" z3="2.818476322251e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139129181133e0" y3="4.991026429546e0" z3="2.042140632129e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142559812422e0" y3="6.379158442449e0" z3="1.347966837189e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367243060476e0" y3="7.088664927661e0" z3="-1.372611461625e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823432676851e0" y3="4.254534012040e0" z3="-3.499438527131e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597214537341e0" y3="4.963481843670e0" z3="5.524679459148e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592187402576e0" y3="6.379602406488e0" z3="-8.102769549564e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.780476317496e0" y3="7.057808824890e0" z3="7.243529479500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224332794038e1" y3="4.281534482693e0" z3="5.834789357416e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104808426480e1" y3="4.961576143525e0" z3="-5.741540517895e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105912247738e1" y3="6.336265841022e0" z3="5.154994022312e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231516217933e1" y3="7.069292052008e0" z3="3.806571825277e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477241172427e1" y3="4.276300080995e0" z3="4.634917981815e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350792063811e1" y3="4.999944568987e0" z3="3.942134376336e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351126210189e1" y3="6.381236322039e0" z3="2.559044697969e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473753068613e1" y3="7.089947920609e0" z3="-2.252032015425e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719224186838e1" y3="4.253612998262e0" z3="1.740509762045e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596798571146e1" y3="4.963551661360e0" z3="-1.892432360925e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596524960487e1" y3="6.377185276657e0" z3="-4.343891943913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712744876061e1" y3="7.072846694729e0" z3="1.455771209635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961448180696e1" y3="4.288186020061e0" z3="7.806718425890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841689124506e1" y3="4.963148300735e0" z3="-2.909833131410e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844425018198e1" y3="6.317784216878e0" z3="1.419961272913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969580752808e1" y3="7.075759199953e0" z3="9.368164956078e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.068957888995e-2" y3="8.460856988495e0" z3="6.480814927762e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262900705019e0" y3="9.202973239943e0" z3="4.259615451871e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.265021087140e0" y3="1.065367577667e1" z3="3.270527958702e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247168125893e-2" y3="1.138612785722e1" z3="5.923702783014e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.429494911121e0" y3="8.522780558116e0" z3="2.078124693303e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263046642909e0" y3="9.187762251408e0" z3="8.974897542622e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270571837223e0" y3="1.067069894109e1" z3="9.551709688564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457870765779e0" y3="1.134258537936e1" z3="-3.967517315902e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938712664062e0" y3="8.526167177459e0" z3="3.909664013709e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681260297937e0" y3="9.260718973614e0" z3="5.202445149885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683552482793e0" y3="1.063606594003e1" z3="-6.301418306206e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906652014657e0" y3="1.134510610997e1" z3="-1.148799101032e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373582508276e0" y3="8.459024463275e0" z3="7.271251410581e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.104899040670e0" y3="9.196771719566e0" z3="7.203473744680e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.097236712483e0" y3="1.066628217974e1" z3="7.591550715004e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375101583270e0" y3="1.138676182879e1" z3="5.043525120943e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.786823254854e0" y3="8.531286198151e0" z3="6.501610571077e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624646907967e0" y3="9.206035829667e0" z3="2.421757293761e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629185968195e0" y3="1.065606074946e1" z3="3.261277340867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826905652885e0" y3="1.134391226162e1" z3="-6.831973736504e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230448706689e1" y3="8.522702241839e0" z3="1.566759188009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105885218881e1" y3="9.263576473116e0" z3="6.341365009068e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105275975354e1" y3="1.063667460966e1" z3="-1.150772890285e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227607832243e1" y3="1.134365074979e1" z3="-2.831839976510e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474485001581e1" y3="8.462008919368e0" z3="6.211554168700e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347629448703e1" y3="9.180164842217e0" z3="7.814680054126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345379436296e1" y3="1.068023049563e1" z3="1.184249680270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475189901886e1" y3="1.139119923732e1" z3="7.278054815470e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716257101405e1" y3="8.540271604503e0" z3="9.634772789474e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598800379377e1" y3="9.203818660179e0" z3="2.011102182807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599806524995e1" y3="1.065329367981e1" z3="2.643623049279e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719538562242e1" y3="1.134194644438e1" z3="-1.492056550573e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967627434138e1" y3="8.523517793809e0" z3="3.104489242744e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842402667976e1" y3="9.250370957495e0" z3="3.282819629141e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842348956620e1" y3="1.063563318408e1" z3="-1.862585728302e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964868566975e1" y3="1.134437432338e1" z3="-4.087441280899e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235406095936e-3" y3="1.276371837800e1" z3="-1.475221389584e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232145382297e0" y3="1.347390296937e1" z3="-2.652991355013e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238743795579e0" y3="1.485730096775e1" z3="1.458041249829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.971023633138e-3" y3="1.557708349789e1" z3="1.751673656141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452301863136e0" y3="1.272506787535e1" z3="1.216083418573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.193065021259e0" y3="1.345022569041e1" z3="1.330630882080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200410919147e0" y3="1.490241568662e1" z3="9.930162618230e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453186742966e0" y3="1.563868310124e1" z3="1.749702263318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911949820577e0" y3="1.276122548328e1" z3="-1.251056843711e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718483543506e0" y3="1.344686540802e1" z3="1.471670893006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719237890520e0" y3="1.490834463242e1" z3="1.730237171857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890880228942e0" y3="1.558170265819e1" z3="7.358570395143e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365633123051e0" y3="1.276354969069e1" z3="-5.630087498848e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139706388550e0" y3="1.347378708637e1" z3="3.529039672213e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139328196697e0" y3="1.486252988429e1" z3="5.597032411922e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391553139837e0" y3="1.557402162053e1" z3="1.400016833128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819653304964e0" y3="1.272302777995e1" z3="1.425724278730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565150395906e0" y3="1.345253603051e1" z3="1.076716273478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.562869822164e0" y3="1.490561987642e1" z3="1.358017680005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819906395621e0" y3="1.563648157673e1" z3="1.620990801477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228341735334e1" y3="1.276096475252e1" z3="-2.141589696524e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108619432138e1" y3="1.344597495864e1" z3="1.630761192052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108355579568e1" y3="1.490949583545e1" z3="1.712048032954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226030605712e1" y3="1.557419024239e1" z3="1.378513428997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473317274586e1" y3="1.276387199288e1" z3="-2.833070379498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350770040055e1" y3="1.347398319775e1" z3="1.689238334249e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350963461462e1" y3="1.486093252610e1" z3="7.484880958541e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475700237725e1" y3="1.558530682206e1" z3="6.677474623811e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719432122805e1" y3="1.272659788803e1" z3="1.376887551382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593565311008e1" y3="1.344864418258e1" z3="1.350675556514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593014664336e1" y3="1.490797862527e1" z3="1.650137649532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719476880151e1" y3="1.563995377124e1" z3="1.598579802333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965181615206e1" y3="1.276069151234e1" z3="-2.149642102957e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845583359278e1" y3="1.344945869865e1" z3="1.435062903925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846070783972e1" y3="1.490836089052e1" z3="1.690912527644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963556427817e1" y3="1.558951374093e1" z3="5.105232271498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.238688087035e-2" y3="1.703978334190e1" z3="2.984908001281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243858884241e0" y3="1.775691102232e1" z3="2.261985537350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230787881615e0" y3="1.914441582809e1" z3="-1.699171820261e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.455501869456e-3" y3="1.985227530741e1" z3="7.825906688794e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452506323554e0" y3="1.701802062830e1" z3="-4.080411133803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232707377431e0" y3="1.772740799611e1" z3="-6.583358711607e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223586231715e0" y3="1.914217277182e1" z3="-1.477070949235e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451702517879e0" y3="1.984879769199e1" z3="-2.154896095412e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.870835561478e0" y3="1.702667330070e1" z3="2.115545449757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681972758998e0" y3="1.772655483151e1" z3="-1.878135435663e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683633518721e0" y3="1.914496264090e1" z3="-4.181252354636e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910767292569e0" y3="1.985070521040e1" z3="-6.056569590509e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408078757422e0" y3="1.702360569955e1" z3="2.378730163196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131396936743e0" y3="1.777317555965e1" z3="3.294290134766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140637418615e0" y3="1.914878116940e1" z3="-7.042093079909e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367910191962e0" y3="1.985038621976e1" z3="-1.963479865061e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824599816856e0" y3="1.701726119160e1" z3="-3.424232198336e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598781396488e0" y3="1.772875563386e1" z3="-5.177528560578e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594756346222e0" y3="1.914336253084e1" z3="-6.529413714018e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820666267484e0" y3="1.984926382526e1" z3="-1.544307195342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224277509638e1" y3="1.702565253743e1" z3="2.433016795223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104806803772e1" y3="1.772919593148e1" z3="-5.309535209762e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105446561777e1" y3="1.914387450313e1" z3="-3.548917674618e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023072516e1" y3="1.985094575245e1" z3="-5.297998961349e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477355617753e1" y3="1.702869946815e1" z3="1.927938648289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352264298089e1" y3="1.776329851085e1" z3="2.735359593335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350714393706e1" y3="1.914830980107e1" z3="-5.403318875003e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473855409803e1" y3="1.984963443383e1" z3="-1.145088582470e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719295844837e1" y3="1.701727735935e1" z3="-3.812656964126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596622717968e1" y3="1.772520033419e1" z3="-1.161320301430e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596397534633e1" y3="1.914414962426e1" z3="-4.571066815184e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718942240813e1" y3="1.984978870259e1" z3="-4.180602278322e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962733651633e1" y3="1.702834666692e1" z3="9.859671654157e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842459927037e1" y3="1.772389518963e1" z3="1.421246755430e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842444235745e1" y3="1.914596540030e1" z3="2.682624818832e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964930366405e1" y3="1.985084092835e1" z3="-6.491305942725e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.613517087790e-1" y3="1.637972369280e1" z3="-6.633248795026e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.193446146887e0" y3="1.653227771028e1" z3="-5.168168384823e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.340115509523e1" y3="1.649310412864e1" z3="-5.525508938354e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.466009386998e0" y3="1.421934993514e1" z3="-3.892859316556e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.896532773210e0" y3="1.419900314591e1" z3="-4.067747964773e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.718113283089e1" y3="1.421374249600e1" z3="-3.883390486071e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417577646912e-1" y3="9.909946906358e0" z3="-1.397800773282e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.272221091749e0" y3="9.877965795181e0" z3="-1.419800074277e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.456181785510e1" y3="9.952523542398e0" z3="-1.325468828843e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.727483730980e0" y3="7.774714551150e0" z3="-1.397364102792e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095814922671e1" y3="7.819594537955e0" z3="-1.320016738086e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.831245385719e1" y3="7.632786280777e0" z3="-1.774205948092e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.337784560891e0" y3="3.302785153524e0" z3="-1.896734808808e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.068433265818e0" y3="3.336173701324e0" z3="-1.806732620300e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348634987141e1" y3="3.439834228496e0" z3="-1.553433610632e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.340968722497e0" y3="1.287652169166e0" z3="-1.653862081877e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.755065102255e0" y3="1.291248268020e0" z3="-1.633584196505e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709335946350e1" y3="1.230140554390e0" z3="-1.791495541496e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0018,-.0033,-.0024;-1.2354,.7118,-.004;-1.1906,2.0371,.0171;.0349,2.8241,.0078;2.474,-.0596,.0119;1.1594,.6869,.0134;1.202,2.1502,.007;2.4577,2.8724,.0033;4.913,-.0023,.0005;3.7264,.6909,.0061;3.7075,2.1367,-.0001;4.8488,2.8353,.012;7.368,-.0023,-.0012;6.1363,.709,-.0047;6.1647,2.0484,.0162;7.4036,2.8256,.0085;9.84,-.0611,.0115;8.537,.6932,.011;8.5714,2.1456,.0053;9.8256,2.8727,.0031;12.2831,-.002,-.0001;11.0988,.6892,.0074;11.0761,2.1407,.002;12.2353,2.8234,.0088;14.7379,-.0042,-.0029;13.5086,.7082,-.0029;13.5145,2.0718,.0107;14.7692,2.8245,.0068;17.2226,-.0725,.0152;15.896,.7012,.0138;15.9403,2.15,.0064;17.1944,2.8689,.0031;19.6521,-.0028,.0002;18.4734,.6904,.0084;18.4489,2.1358,-.001;19.5719,2.8413,.0135;.0209,4.2713,.0018;-1.2297,4.9872,.0016;-1.2293,6.3791,.0002;-.0007,7.0883,-.0015;2.4529,4.2554,.0003;1.2265,4.9628,.0005;1.2231,6.3796,-.0001;2.4135,7.068,.0054;4.8744,4.2861,.0063;3.681,4.9604,-.0008;3.6776,6.334,.006;4.956,7.0658,.0075;7.3949,4.2739,.0028;6.1391,4.991,.002;6.1426,6.3792,.0001;7.3672,7.0887,-.0014;9.8234,4.2545,0;8.5972,4.9635,.0006;8.5922,6.3796,-.0008;9.7805,7.0578,.0072;12.2433,4.2815,.0058;11.0481,4.9616,-.0006;11.0591,6.3363,.0052;12.3152,7.0693,.0038;14.7724,4.2763,.0046;13.5079,4.9999,.0039;13.5113,6.3812,.0003;14.7375,7.0899,-.0002;17.1922,4.2536,0;15.968,4.9636,-.0002;15.9652,6.3772,-.0043;17.1274,7.0728,.0146;19.6145,4.2882,.0078;18.4169,4.9631,-.0029;18.4443,6.3178,.0142;19.6958,7.0758,.0094;-.0107,8.4609,.0065;-1.2629,9.203,.0043;-1.265,10.6537,.0033;-.0125,11.3861,.0059;2.4295,8.5228,.0021;1.263,9.1878,.009;1.2706,10.6707,.0096;2.4579,11.3426,-.004;4.9387,8.5262,.0039;3.6813,9.2607,.0052;3.6836,10.6361,-.0006;4.9067,11.3451,-.0011;7.3736,8.459,.0073;6.1049,9.1968,.0072;6.0972,10.6663,.0076;7.3751,11.3868,.005;9.7868,8.5313,.0065;8.6246,9.206,.0024;8.6292,10.6561,.0033;9.8269,11.3439,-.0007;12.3045,8.5227,.0016;11.0589,9.2636,.0063;11.0528,10.6367,-.0012;12.2761,11.3437,-.0028;14.7449,8.462,.0062;13.4763,9.1802,.0078;13.4538,10.6802,.0118;14.7519,11.3912,.0073;17.1626,8.5403,.0096;15.988,9.2038,.002;15.9981,10.6533,.0026;17.1954,11.3419,-.0015;19.6763,8.5235,.0031;18.424,9.2504,.0033;18.4235,10.6356,0;19.6487,11.3444,-.0004;-.0012,12.7637,-.0015;-1.2321,13.4739,-.0003;-1.2387,14.8573,.0146;.009,15.5771,.0175;2.4523,12.7251,.0122;1.1931,13.4502,.0133;1.2004,14.9024,.0099;2.4532,15.6387,.0175;4.9119,12.7612,-.0013;3.7185,13.4469,.0147;3.7192,14.9083,.0173;4.8909,15.5817,.0074;7.3656,12.7635,-.0006;6.1397,13.4738,.0004;6.1393,14.8625,.0056;7.3916,15.574,.014;9.8197,12.723,.0143;8.5652,13.4525,.0108;8.5629,14.9056,.0136;9.8199,15.6365,.0162;12.2834,12.761,-.0021;11.0862,13.446,.0163;11.0836,14.9095,.0171;12.2603,15.5742,.0138;14.7332,12.7639,-.0028;13.5077,13.474,.0002;13.5096,14.8609,.0075;14.757,15.5853,.0067;17.1943,12.7266,.0138;15.9357,13.4486,.0135;15.9301,14.908,.0165;17.1948,15.64,.016;19.6518,12.7607,-.0021;18.4558,13.4495,.0144;18.4607,14.9084,.0169;19.6356,15.5895,.0051;.0224,17.0398,.0298;-1.2439,17.7569,.0226;-1.2308,19.1444,-.0017;-.0015,19.8523,.0001;2.4525,17.018,-.0041;1.2327,17.7274,-.0066;1.2236,19.1422,-.0001;2.4517,19.8488,-.0022;4.8708,17.0267,.0212;3.682,17.7266,-.0019;3.6836,19.145,-.0004;4.9108,19.8507,-.0001;7.4081,17.0236,.0238;6.1314,17.7732,.0329;6.1406,19.1488,-.007;7.3679,19.8504,-.0002;9.8246,17.0173,-.0034;8.5988,17.7288,-.0052;8.5948,19.1434,-.0007;9.8207,19.8493,-.0015;12.2428,17.0257,.0243;11.0481,17.7292,-.0053;11.0545,19.1439,-.0004;12.2802,19.8509,-.0005;14.7736,17.0287,.0193;13.5226,17.7633,.0274;13.5071,19.1483,-.0054;14.7386,19.8496,-.0001;17.193,17.0173,-.0038;15.9662,17.7252,-.0012;15.964,19.1441,-.0005;17.1894,19.8498,-.0042;19.6273,17.0283,.0099;18.4246,17.7239,.0014;18.4244,19.146,.0003;19.6493,19.8508,-.0006;-.9614,16.3797,-.6633;6.1934,16.5323,-.5168;13.4012,16.4931,-.5526;2.466,14.2193,-.3893;9.8965,14.199,-.4068;17.1811,14.2137,-.3883;.1418,9.9099,-.1398;7.2722,9.878,-.142;14.5618,9.9525,-.1325;3.7275,7.7747,-.1397;10.9581,7.8196,-.132;18.3125,7.6328,-.1774;-1.3378,3.3028,-.1897;6.0684,3.3362,-.1807;13.4863,3.4398,-.1553;2.341,1.2877,-.1654;9.7551,1.2912,-.1634;17.0934,1.2301,-.1791;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.3045429</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35484.8299437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5928318</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35504.0308373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.1000887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4906293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.1315311</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35487.2911086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5548297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.0044260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35489.7537808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5444061</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9581244</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35491.9048557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5416584</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9167279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35493.3794260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5382848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.8361720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35495.5696942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5497293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.8054673</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.4221127</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5503860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7974246</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.5254682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5532409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7929261</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.6216104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5501386</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7914422</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7258334</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5533026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7851983</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9584004</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5540585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7803421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.0993824</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5536214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7799293</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.1402853</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5540815</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7796993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.1737898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5538869</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7800083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.1714512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5537551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7823801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.1322053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5532777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7840461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.0652839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5539018</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7853684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.0306295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5538553</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7862499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9874464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5537380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7869546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9757607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5540186</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7876733</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9448182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5540049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7879773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9318051</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5540261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7881989</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9205416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5540312</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.7883317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.9154926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5539911</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35496.786642</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.687645227524e0 -1.962834926828e0 -9.783392656562e-1 -8.830676358242e-1 -2.344064290879e0 -1.051327353499e0 7.541981105008e0 -6.328168786232e0 3.174439667190e0 6.003737007535e0 -1.902241997219e0 2.339245296290e0 2.905387453033e0 -7.499900011714e0 3.538958952516e0 -7.132651665578e0 -2.702493503745e0 3.795915329843e0 -2.822887369850e0 3.591032869162e0 2.581005666883e0 8.033319437754e-1 6.495691165683e0 1.212154755188e0 1.292609821784e0 -1.502551244255e0 -2.276352459783e-1 6.780102393655e0 -3.334172948262e0 1.988351208015e0 3.040580929311e0 7.614097664516e-1 4.405406028070e-1 -6.950247690555e0 2.744958095431e0 3.050295709404e0 -1.314486407163e0 -1.495972754222e0 -5.497674696569e-1 -6.325509287753e-1 -2.281902791974e0 -1.277330048562e0 4.770081041250e0 -7.503997660484e0 3.820680433973e0 5.267359946349e0 -1.261258976421e0 2.479529207274e0 2.703733507048e0 -7.742777513382e0 3.339264811538e0 -7.668235802965e0 -2.486217316922e0 
3.231775743939e0 -3.047605591120e0 2.918874582905e0 1.969323904729e0 4.278602852594e-1 6.364634225338e0 1.150296187911e0 1.710146914493e0 -1.308571742269e0 -2.660531679336e-1 6.950711198276e0 -3.623731785356e0 2.295203041672e0 2.722198083313e0 1.587500860923e0 8.258073169478e-1 -5.824973025731e0 -7.619880324474e-1 2.641466357592e0 -1.290412256252e0 -1.945216464548e0 -1.005897692967e0 -8.716751632744e-2 -1.655094126201e0 -9.493316248142e-1 6.850529427359e-1 -7.965764378660e0 3.312320411738e0 4.055549447410e0 -9.567404676414e-1 2.097858280879e0 5.715296472643e0 -6.360783828588e0 3.572074136510e0 -8.387814230653e0 5.076174056646e-1 3.549444736730e0 -3.337898713631e0 3.536037721526e0 2.153925137827e0 1.753578856918e-1 5.947244405475e0 1.153155738603e0 1.407702032751e0 -1.423509523138e0 -1.815131764029e-1 8.126048717601e0 -3.881935973669e0 2.425621815433e0 2.915942664127e0 1.767237135480e-1 2.349560288647e-1 -7.738966394451e0 5.398840989020e0 2.885476481089e0 3.878023770425e0 3.154252799056e0 7.792894270034e-1 
1.458370620170e-1 3.946009187059e0 7.849553874818e-1 1.428904098990e0 -1.454332548419e-1 -1.673516079645e-1 2.559361401062e-1 -1.377122694260e0 -5.508353870271e-1 -5.630754485306e-1 8.180509769691e-1 -8.295779306577e-2 8.132686475110e-1 4.541560871065e-1 3.917964257609e-2 -1.323104040613e0 -9.719288731308e-1 -8.671176052618e-2 -6.323968714855e0 -4.152076196227e0 1.866478633887e0 -5.753057122978e0 5.367157837460e0 2.214115695440e0 -1.473997610332e0 -5.081281093789e-1 -5.073145235382e-1 -1.029758980509e0 -6.895650063975e0 1.938998584449e0 6.563994680499e0 -4.157312466783e0 2.373114629917e0 4.482667193715e0 3.544751471378e0 1.037257609417e0 -1.659600834487e-1 4.321364701220e0 9.266117996841e-1 1.431840021434e0 -2.058360951665e-1 -1.645768586401e-1 1.490105465485e-1 -1.181281885045e0 -6.584468274153e-1 -4.677964044404e-1 8.360895718141e-1 -1.397013400635e-1 9.002914053452e-1 4.522104911194e-1 5.549720835458e-2 -1.636129512102e0 -1.116772018959e0 -4.092928424534e-1 -6.158403269393e0 -5.298449373742e0 
2.395363933668e0 -5.411745184538e0 4.519151189710e0 1.794390376702e0 -1.705547535585e0 -6.757842134636e-1 -3.342312232925e-1 1.033356103406e0 -6.846995255001e0 1.902526589065e0 5.116419522302e0 -3.599740937259e0 1.326951637774e0 5.388670526954e0 4.068790391856e0 1.552552036344e0 -3.404309885852e-1 5.587633702816e0 1.339448652585e0 1.388180043094e0 4.931123057772e-1 -1.016421030405e-1 2.023166907945e-1 -1.048479865560e0 -1.552994681071e-1 -5.273346155862e-1 2.987341782675e-1 -9.638501497037e-2 1.257465076758e0 4.610424479244e-1 -2.056188710727e-1 -1.399961810761e0 -1.823144072717e0 -1.221519039804e0 -7.977469790593e0 5.220949020600e-2 3.816749921588e0 -6.184442256104e0 5.646781294629e0 2.491527140412e0 -2.297139102430e0 -5.971397976479e-1 -1.029520835715e0 4.521890178155e0 -6.600828846986e0 3.565792151623e0 7.446864008358e0 -2.623952891898e0 2.767976963877e0 -1.596696424663e0 -8.028444054528e0 2.257544569462e0 -3.900824058538e0 -1.353730056496e0 1.377965940298e0 -5.489436911976e0 3.132020883093e0 
1.370623661267e0 -1.751940757816e0 6.521481416021e0 2.085986059529e0 -3.025358986550e0 1.630887885471e0 9.206353615754e-1 3.841419241190e0 -3.842923042493e0 2.678454163791e0 5.516454205074e0 5.502570024757e0 3.013967200493e0 1.924298367730e0 -3.717450653562e-1 -1.321463096437e0 3.506280377369e0 2.170842932306e0 1.386420141302e0 -1.312233002133e-1 7.654467347500e0 1.818821716641e0 2.106089419855e-1 8.225888561065e-1 -3.851143612183e-1 -1.565792406458e0 9.510032998415e-1 -4.161370544412e-1 9.751920330044e-1 -7.984108449385e0 2.361724318969e0 -4.246333865396e0 -2.321735012528e0 2.278385280660e0 -6.085888609064e0 5.495146183458e0 2.429727601137e0 1.213334994988e0 6.475295424068e0 1.690150018532e0 -4.661728698138e0 2.535424775771e0 2.239420788259e0 3.812661202237e0 -8.898785543372e-1 1.000995943762e0 4.982027490595e0 3.862010775825e0 1.131602579523e0 1.278583315812e0 -4.827679125078e-1 -2.843236805597e-1 3.192632857220e0 1.458417606009e0 7.200040353898e-1 9.850039561787e-1 7.862190996691e0 2.216853536219e0 
1.675616957889e-2 1.126137546284e0 -5.969820638970e-1 -2.177339691695e0 9.793951901561e-1 -9.033659634812e-1 1.363591714958e0 -8.364242929075e0 2.135794913066e0 -2.754546931142e0 -4.698042612225e0 2.258003442636e0 -5.679044135421e0 6.467632249661e0 3.298786928639e0 2.159804427714e0 7.292679058310e0 2.361586609461e0 -4.213805672377e0 4.220065525403e0 2.862974799346e0 2.294670987982e0 -9.745972526834e-1 5.806894054282e-1 5.066297197003e0 3.185201050385e0 1.004623937071e0 1.239689515925e0 -7.561449224443e-1 -4.847276729687e-1 2.965688463521e0 1.598450381609e0 1.069681634846e0 3.460555076054e-1 5.796913071217e0 1.298555957296e0 3.495419244630e-1 7.878616834348e-1 -1.949400084091e-1 -1.230513994366e0 7.837440750200e-1 -2.276249624571e-1 -1.024499516568e0 9.929357014846e-1 -6.803043345754e-1 -3.545542280320e-1 1.359142489851e-1 -1.440859038001e-1 -1.496489634873e0 -5.039056409791e0 3.559047658834e0 -8.721351982314e-1 -1.613372458795e0 3.329022532096e0 -3.941434818176e-1 -4.683972486732e0 3.218031421243e0 
-4.106244246032e0 -3.152798659350e0 3.671705361042e0 -2.726964440715e0 9.016293318396e-1 2.745444920058e0 2.375678365660e-1 5.928027367251e0 4.521291022607e0 9.776519016325e-1 -5.634246274058e-1 -4.342172804860e-1 4.986353113370e0 -3.318525235435e0 3.766263290176e0 4.283821898970e0 1.810868762870e0 4.464392661147e0 -1.644727093130e0 -1.500546667254e0 2.006828501542e0 -1.199354728018e0 1.026577629664e0 -3.675358239804e-1 -1.208086455808e-1 1.249647064281e-1 2.675012476668e-2 1.041437482256e-1 -4.220415539661e0 1.590956400414e0 2.389025607557e0 -3.082519958380e0 3.735258810716e0 -6.814934362428e-1 -5.267141387093e0 3.777375118968e0 -3.787859620908e0 -2.544998653455e0 2.730326470297e0 -3.949272322770e0 1.445117480055e0 3.698359160685e0 -7.938926443032e-1 5.440025048617e0 4.121198820671e0 1.183419233366e0 -4.903906068252e-1 -6.096167153518e-1 4.315558389549e0 -3.965371525305e0 4.079445144199e0 3.160382448575e0 2.094154491113e0 4.387152092208e0 -1.529369210311e0 -2.967818675978e0 3.478215612837e0 
-1.454747527981e0 1.087415938299e0 -1.132042560979e0 -3.025016643432e-1 1.459760622196e-1 -1.193045751972e-2 3.093583165508e-1 -4.371861336428e0 1.985886288203e0 1.592927008874e0 -9.643827758756e-1 1.755756657559e0 2.345398436896e-1 -4.686975978434e0 3.629895225038e0 -3.686684498852e0 -2.892606860125e0 3.569888649066e0 -4.193040711049e0 2.126455847834e0 4.476448348004e0 2.040720144857e-1 5.807590878142e0 4.010874059312e0 9.631275076488e-1 -8.836948203731e-1 -5.996971941516e-1 4.679974371894e0 -3.007345354153e0 3.736035141035e0 4.915404739964e0 2.184145749479e0 4.397719112637e0 -1.016588385988e0 -3.009949721219e-1 1.360895783424e0 9.938025580159e-1 2.604226415659e0 5.528622274471e0 -2.062603950703e0 4.385584184305e0 5.088432004037e0 -2.204422460713e-1 9.488956269238e-1 -1.993518545953e-1 2.859964573762e-1 -7.543097375787e-2 -2.879357210298e-2 -3.636952661691e-1 1.288859242207e0 -1.175657516941e0 1.868544035077e0 1.311186228197e0 -1.371817080191e0 -7.627670339374e-1 -4.296985616311e-1 -1.304754419867e-1 
-1.986418005157e-1 -2.161733912245e0 -5.974274329088e-1 -5.288033470299e0 1.498193230126e0 5.125369436377e0 -9.815943902858e-1 8.360508867320e-1 -4.659159930648e-1 4.909480652082e-1 1.320429356269e-1 -1.041081252338e-1 -3.935801720085e-1 -1.208348141526e-1 -7.999748632781e-3 3.916619968174e0 1.668446046084e-2 4.909902386107e0 -1.688833354312e0 3.548980481597e0 6.551214249890e0 3.741625337422e-1 2.554958019483e0 -1.461095964331e0 6.319627056388e-2 -3.336527996601e-1 -1.751834555112e-1 -2.825141194947e-2 1.242222633350e0 -9.889489530117e-1 1.486584978099e0 1.522038513809e0 -1.263139825827e0 -5.382010331372e-1 -2.453831914762e-1 -2.137980611626e-1 -4.672369910039e-1 -2.102566711473e0 -4.372495349475e-1 -3.582930015609e0 5.264922627503e-1 5.126321493623e0 -1.559372316561e0 1.542592302228e0 -1.217738706757e0 5.718785981391e-1 -1.842800599017e-1 -1.386096093929e-1 -2.239881699146e-1 -1.611635642377e-1 -1.509033291906e-1 4.985651806318e0 1.647116234863e0 4.506216340777e0 2.201103469845e0 3.459991222022e0 
5.734335386976e0 -1.648632252328e-1 2.066991179477e0 -1.130316909891e0 3.011773178105e-1 -4.986786307705e-1 -9.765196259092e-2 -9.218405485459e-2 1.214201843089e0 -1.018918148480e0 9.383715464711e-1 7.881246872542e-1 -2.948406590447e-1 -6.918027442205e-1 -1.087772929339e-1 -1.654225341698e-1 -8.823128791977e-1 -2.609227326560e0 -9.867666535665e-1 -3.175674845544e0 1.755659337437e0 2.361515437188e0 -9.945928648053e-2 4.592260020055e-1 2.757172741527e-1 6.231361943618e-1 1.241642068274e-1 5.310926029904e-2 -4.867107622907e-1 -2.897968056155e-1 -1.697677215305e-1 5.463898289208e0 -3.201461241262e-1 -2.007167612808e1 2.033165773618e0 3.331018056975e0 -2.145142622478e1 -2.876425087094e0 3.012982234892e0 -2.089949914044e1 -1.453315792352e0 1.235297147453e0 -1.937680870624e1 1.577281483751e0 1.154037899850e0 -1.955082874744e1 -1.057598198732e0 -1.537183538359e-1 -1.968621921262e1 7.275134853293e-1 -9.789952470089e-2 -1.053959241403e1 5.601396240568e-2 -1.896379593845e0 -9.971468235127e0 -8.050956109329e-1 
-9.791338729689e-1 -9.988781554099e0 -3.397174043344e-1 1.955695459400e0 -9.732896763560e0 4.844288680130e-1 2.132564888603e0 -9.676551882917e0 -2.006172899918e0 -1.874645307849e0 -1.276565691256e1 -2.981227335494e0 -5.097979000292e0 -1.108697342044e1 -1.408397166946e0 -2.936373013974e0 -1.173774649719e1 1.531453233011e0 -1.311389867697e0 -1.074075600730e1 -6.147922749755e-1 1.526637862317e0 -1.171559255551e1 -8.305530537252e-1 1.619110457552e0 -1.124380558569e1 -3.286885532677e0 -1.414131089058e0 -1.183257818781e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.534188922290e-1 1.057434875829e-2 -8.440118727723e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.145142622478e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.924759782465e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.145142622478e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027508202630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.530231488142e-1 5.305112155129e-1 4.197647699705e-1 7.891134213786e-1 4.258381453487e-1 5.259828578795e-1 2.029086573157e-1 4.911111514979e-1 5.041989206380e-2 4.383412726990e-2 1.915879644708e-3 4.557858686886e-2 4.750634906477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041515220063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.472055071045e-1 5.272850914930e-1 4.317597567170e-1 7.862604288705e-1 4.207397852025e-1 5.016316449265e-1 2.132417009638e-1 5.205444004403e-1 5.364787640009e-2 4.925259645388e-2 1.895218470888e-3 3.645567843920e-2 5.159553458067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.167823684036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.623209083064e-1 5.093834692558e-1 3.806083520363e-1 7.746077734812e-1 4.049998263390e-1 5.302838255052e-1 2.860630032797e-1 5.089735196424e-1 7.217361624230e-2 8.695327804540e-2 1.235588917336e-2 3.682499183021e-2 1.022752308987e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.108986110205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.618524704275e-1 5.554513847059e-1 4.124452496184e-1 7.769591829136e-1 3.502223478796e-1 5.227635363772e-1 2.400452260661e-1 4.777358648184e-1 9.398371225176e-2 4.982628595459e-2 1.457956791841e-2 6.133309269227e-2 9.178818858167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.143208238530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721997975712e-1 5.181884346534e-1 3.723323620991e-1 8.102815461609e-1 3.904135850959e-1 5.255966008150e-1 2.714356297888e-1 4.772741235397e-1 6.655848620996e-2 7.263727664989e-2 1.264844418899e-2 4.238391532766e-2 1.112580364297e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.161435144302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658087878352e-1 5.165875342491e-1 3.889464730553e-1 8.196604671100e-1 3.623622647819e-1 5.079974122283e-1 2.933337464565e-1 5.052795787572e-1 9.201586373651e-2 5.139320948610e-2 1.271770636217e-2 6.632034711191e-2 7.901175313175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.129366984169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612986775997e-1 5.493912949349e-1 3.660191189395e-1 7.766968132042e-1 3.867397082075e-1 4.806096688353e-1 2.557195930031e-1 5.470401389464e-1 1.014384040958e-1 5.107443208232e-2 1.408765717312e-2 6.519259291335e-2 7.405888423351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054002169706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668994687802e-1 5.292993900109e-1 3.524683717919e-1 8.327399674793e-1 4.126004326861e-1 5.527392274260e-1 2.115858983511e-1 4.542672694284e-1 5.344110034189e-2 5.271357954653e-2 7.914303060856e-3 3.722160319942e-2 9.011155760343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029864438978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704190314253e-1 5.196618847816e-1 4.329116999359e-1 7.899398189460e-1 4.440266124511e-1 5.159038376480e-1 1.809218525084e-1 5.002358694546e-1 4.762257104800e-2 3.768915015902e-2 2.197005091540e-3 4.170351199698e-2 4.663159353118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080615361317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688734502894e-1 5.324152002584e-1 4.149368395933e-1 8.120526050994e-1 3.503503672376e-1 4.922857459823e-1 2.247933802780e-1 5.157971886061e-1 8.521678859607e-2 4.445557289450e-2 1.136736528815e-2 5.356552273009e-2 7.450533446325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082483511107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561017193777e-1 5.487640920798e-1 4.096157961317e-1 7.931040643914e-1 3.902567203624e-1 5.033668967773e-1 2.211406285866e-1 5.060829864572e-1 7.974181081634e-2 4.692184483499e-2 8.330337513862e-3 5.806352180454e-2 6.099309197308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.168699753080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682388132353e-1 5.207282236071e-1 4.195669732723e-1 7.808181899766e-1 3.607384785416e-1 5.382376969700e-1 2.760981640985e-1 4.828160581756e-1 1.032332317561e-1 5.372119243776e-2 1.313575674587e-2 6.996447716759e-2 8.140249709579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026666682598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.574142777959e-1 5.270966836628e-1 4.229694586113e-1 7.884637542143e-1 4.301957977743e-1 5.225343297230e-1 1.964552781536e-1 4.949982669011e-1 4.962398186380e-2 4.129826910256e-2 1.907674551343e-3 4.622203572709e-2 4.748687451657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041520365882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.491097148158e-1 5.261408206025e-1 4.287530906274e-1 7.927884246202e-1 4.226218449268e-1 5.019296408052e-1 2.082595252813e-1 5.196172175665e-1 5.217504337000e-2 5.127345964227e-2 1.756430660741e-3 3.594521402730e-2 5.114993893592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.170891917638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626442594804e-1 5.109256327056e-1 3.794866994389e-1 7.975665837804e-1 3.952426222799e-1 5.271793414323e-1 2.905871464607e-1 4.985060015795e-1 7.089008440637e-2 8.373733447636e-2 1.253522881190e-2 3.799620062489e-2 1.035947821602e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120547357717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651965581357e-1 5.519987275982e-1 4.093146949165e-1 7.734832303104e-1 3.518815707865e-1 5.264190767795e-1 2.465670837288e-1 4.777512917351e-1 9.927598030896e-2 5.181770666579e-2 1.510241648533e-2 6.360779330747e-2 8.813122695903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.149038901493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726434161539e-1 5.159145613885e-1 3.714412654238e-1 8.098838642509e-1 3.997729605813e-1 5.265310992128e-1 2.676071664339e-1 4.804427900749e-1 6.617143105307e-2 7.263461287236e-2 1.250865129917e-2 4.258289945572e-2 1.109041832924e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.152401456142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683209428745e-1 5.175329728189e-1 4.001193632571e-1 8.227003879282e-1 3.577177945865e-1 5.095038097283e-1 2.770918298425e-1 5.012895946532e-1 9.372815702873e-2 4.989821496655e-2 1.264811005582e-2 6.332111949072e-2 7.852915891122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120759756421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624430968435e-1 5.536288269118e-1 3.769725285816e-1 7.775744689383e-1 3.844398307558e-1 4.856031266087e-1 2.461431193384e-1 5.344927504467e-1 1.014533596705e-1 5.067690173536e-2 1.402586722604e-2 6.244507879608e-2 7.086080056775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055748509800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676931705117e-1 5.308480349369e-1 3.548961354733e-1 8.174861644655e-1 4.187570713990e-1 5.543576919912e-1 2.105684082898e-1 4.568724443553e-1 5.301531249921e-2 5.344531912204e-2 8.081999670036e-3 3.790589388354e-2 9.182086320213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031507880749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681646443841e-1 5.217590577720e-1 4.322588616080e-1 7.856929897478e-1 4.419028156947e-1 5.177968511606e-1 1.820848493560e-1 5.039618046304e-1 4.796533455439e-2 3.806820454076e-2 2.167067553619e-3 4.260598441343e-2 4.707941533288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094949040329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697758726954e-1 5.309069281649e-1 4.099747281630e-1 8.115695068914e-1 3.553930173260e-1 4.911297044205e-1 2.322421951855e-1 5.120308917666e-1 9.187522607843e-2 4.440094192020e-2 1.221226009424e-2 5.584589521915e-2 7.759187240400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.089037074450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624416792947e-1 5.489063391644e-1 4.079626852076e-1 7.916586638715e-1 3.809397883037e-1 4.973231488383e-1 2.192329009676e-1 5.209754252520e-1 8.495476810683e-2 4.589587538735e-2 9.930911757001e-3 5.795610554361e-2 6.085878275538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.144348936957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688287763295e-1 5.344519537935e-1 4.079305052213e-1 7.841837625363e-1 3.660156271264e-1 5.114434413617e-1 2.601144341245e-1 4.992669298815e-1 1.037205733696e-1 4.876537821973e-2 1.369654739736e-2 6.616994069776e-2 7.976106689775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033130221841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532789092502e-1 5.272626736440e-1 4.227102683165e-1 7.892219384332e-1 4.347741945831e-1 5.256483845392e-1 2.025582682394e-1 4.881633920140e-1 5.086927667561e-2 4.124616991074e-2 1.889412147384e-3 4.611727759444e-2 4.939005649330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033596614150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585875144335e-1 5.231705617143e-1 4.296100390048e-1 8.020220830804e-1 4.227521863091e-1 5.024900921148e-1 1.962227614866e-1 5.128795034482e-1 4.933143658575e-2 4.858900927074e-2 1.888463448455e-3 3.602396387178e-2 5.002899938188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.151775883796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662617731831e-1 5.169926505534e-1 3.683948612301e-1 8.139115594586e-1 4.009578724703e-1 5.291897979660e-1 2.710430118658e-1 4.892418368952e-1 6.470762294317e-2 7.432065978126e-2 1.241148508961e-2 3.818437239545e-2 1.061583799639e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.131225197124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665116335151e-1 5.484350543432e-1 4.046762718327e-1 7.681292990631e-1 3.554923507409e-1 5.112295439427e-1 2.540161045088e-1 5.102160807356e-1 1.057256682450e-1 5.238948705137e-2 1.453880514963e-2 6.465717635654e-2 7.520772163906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.159599546017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683179589780e-1 5.116760748961e-1 3.784321256044e-1 7.990221974248e-1 4.003912542047e-1 5.222017521002e-1 2.789754382491e-1 4.924275630717e-1 6.987362684686e-2 7.802545653726e-2 1.235605304269e-2 3.977985380692e-2 1.081201912539e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.161457376880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682812315241e-1 5.135171053298e-1 4.059535061488e-1 8.080715230177e-1 3.562849806843e-1 5.211264018873e-1 2.866880237299e-1 4.953579010002e-1 9.555941876138e-2 5.140845074377e-2 1.245621600846e-2 6.708855659029e-2 7.966406145360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104863738025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589402758556e-1 5.591645533568e-1 3.691379096027e-1 7.731723104414e-1 3.903476338404e-1 4.735531616540e-1 2.438300778319e-1 5.347179952707e-1 1.115038048752e-1 4.964625716499e-2 1.418414402547e-2 6.220633789516e-2 6.445927621113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039326473501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690467509692e-1 5.328234300884e-1 3.673844852684e-1 8.153054802883e-1 4.214022076851e-1 5.530869523040e-1 1.955813886135e-1 4.573358682379e-1 5.127804069073e-2 5.134778310424e-2 7.123416926640e-3 3.639333367561e-2 8.121733564943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030502942461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700749760470e-1 5.229059417809e-1 4.324924855026e-1 7.840308626823e-1 4.431783991974e-1 5.201447166900e-1 1.790387222331e-1 5.030604600612e-1 4.795148369030e-2 3.760197722404e-2 2.421405600257e-3 4.005308623753e-2 4.754842551438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083561914876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691640229815e-1 5.359552521844e-1 4.158525943498e-1 7.953349583495e-1 3.540579205712e-1 4.943245405326e-1 2.226181512434e-1 5.112639158315e-1 8.807633770496e-2 4.534991215333e-2 1.262448469753e-2 5.444481752316e-2 8.449500675300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084870342194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538897321369e-1 5.455961975245e-1 4.105779479681e-1 7.983287256580e-1 4.008410286746e-1 5.035561599566e-1 2.211566355969e-1 5.012878401026e-1 7.917169401126e-2 4.437654906043e-2 8.157565721776e-3 5.553134472217e-2 6.239892105971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.177015773478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688843435126e-1 5.157390043443e-1 4.287648161456e-1 7.722421762232e-1 3.653218634394e-1 5.408812306599e-1 2.764847500408e-1 4.855159328479e-1 1.027795293773e-1 5.522682951455e-2 1.265334940319e-2 7.194327553782e-2 8.057867243168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044512199351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768039060202e-1 5.315849648038e-1 4.162018869861e-1 8.138976583395e-1 3.950003403785e-1 4.689481823923e-1 1.841650205094e-1 5.370630024374e-1 7.167640438922e-2 3.716146288862e-2 7.141926431606e-3 4.766552468306e-2 5.720191909129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049010660522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818735466808e-1 5.286170884466e-1 3.898123608014e-1 8.123930215362e-1 4.469190155692e-1 5.364519719636e-1 1.762907380761e-1 4.638319311951e-1 4.838832140254e-2 4.659810757761e-2 6.377931330310e-3 3.752696724223e-2 7.392965869980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038601101984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675953408247e-1 5.267721063589e-1 4.435018034690e-1 7.744661540107e-1 4.425845175788e-1 5.184308909996e-1 1.810691724538e-1 5.055900106029e-1 4.812360511929e-2 4.065757778352e-2 2.271124219675e-3 3.881657845585e-2 4.872222010776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030058262471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706696714208e-1 5.205117637998e-1 4.378805081017e-1 7.961025049001e-1 4.286698750803e-1 5.044954514580e-1 1.832408249163e-1 5.103681470046e-1 4.828583218904e-2 4.298237060235e-2 2.083752874816e-3 3.411258766352e-2 5.065497245938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021881855932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735686032771e-1 5.196880034509e-1 4.455451370040e-1 7.828462715258e-1 4.334606186640e-1 5.048620496830e-1 1.765920980360e-1 5.110202528724e-1 4.685994624915e-2 4.221396619272e-2 2.164859700308e-3 3.446005743362e-2 4.859999184344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022719840868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744375727901e-1 5.168422616674e-1 4.388372266688e-1 7.912881476725e-1 4.474112594333e-1 5.041820979133e-1 1.727901473694e-1 5.076306682629e-1 4.762918260108e-2 3.548534521872e-2 1.921583381085e-3 3.744862856623e-2 4.681571932324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030861574917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710184763824e-1 5.225329898206e-1 4.372195115410e-1 7.775983351966e-1 4.458359028748e-1 5.122923372563e-1 1.765908580687e-1 5.101085055877e-1 4.798541020885e-2 3.770131003118e-2 2.101549342751e-3 4.185164321557e-2 4.802474539054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095834279163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715011743919e-1 5.268088034081e-1 4.047674218948e-1 8.208456298043e-1 3.726021222749e-1 4.798185659560e-1 2.236217204684e-1 5.180379533458e-1 9.626385406467e-2 4.377124090318e-2 1.089873231818e-2 5.362264773208e-2 7.327441260031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072651664512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702157808401e-1 5.371256307288e-1 3.752125239347e-1 8.064578865399e-1 3.954891750835e-1 4.681135420899e-1 2.111639115733e-1 5.398282598770e-1 1.041081270547e-1 4.176821072475e-2 1.138412248184e-2 5.206672486069e-2 5.971776872239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046998468787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629004633307e-1 5.337657794864e-1 4.341647343517e-1 7.702463878176e-1 4.377192272902e-1 5.016353455370e-1 1.892987679326e-1 5.294771430300e-1 5.133795154410e-2 4.519067365944e-2 2.306460844475e-3 3.964100450596e-2 4.931452945685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116384841855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807400014082e-1 5.235104130114e-1 3.573137788437e-1 8.027119099612e-1 4.187307039905e-1 5.332381380372e-1 2.287594396952e-1 4.833876661050e-1 6.040117589887e-2 6.326260462608e-2 1.199080272961e-2 4.197742460357e-2 1.103607829443e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.129587532746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733669779700e-1 5.192911855732e-1 3.953914367377e-1 8.234958401103e-1 3.751651932852e-1 4.886274941477e-1 2.458513602866e-1 5.143961485699e-1 1.039763108476e-1 4.517103955268e-2 1.206459756294e-2 5.811974869873e-2 7.467019940337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053988737190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744291031715e-1 5.310288459634e-1 4.088462022329e-1 8.192363843760e-1 3.877475549010e-1 4.682270025375e-1 1.935866935951e-1 5.386776237180e-1 7.754313515524e-2 3.927862231435e-2 8.030439100655e-3 4.915637251911e-2 5.820075760506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051950609456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796601595797e-1 5.300337708217e-1 3.801504997257e-1 8.137640863838e-1 4.449515485223e-1 5.375316538199e-1 1.809143012753e-1 4.642757904845e-1 4.849696008323e-2 4.863332858615e-2 6.918975227644e-3 3.852310372892e-2 7.809643121716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043559292371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608700173191e-1 5.287652836318e-1 4.415728117343e-1 7.736767495822e-1 4.385658064513e-1 5.159775380938e-1 1.872729403536e-1 5.111099298352e-1 4.847643539493e-2 4.256638390242e-2 2.119722409884e-3 4.365493772450e-2 4.893073593811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033214748610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656932700000e-1 5.189882166972e-1 4.372230060579e-1 7.990285480782e-1 4.275845310451e-1 5.089055796137e-1 1.868123549540e-1 5.101604732617e-1 4.848177532637e-2 4.458027607220e-2 2.088870651343e-3 3.471032726666e-2 4.895751958606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022616418738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721575102094e-1 5.196528848953e-1 4.454260908026e-1 7.826351892802e-1 4.333088385361e-1 5.083639587945e-1 1.777628598503e-1 5.095303927094e-1 4.683052034267e-2 4.080193389032e-2 2.126884839543e-3 3.539625554362e-2 4.862309904409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025702025746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736895217564e-1 5.170981141190e-1 4.355015248484e-1 7.952745505308e-1 4.460999727076e-1 5.019752583902e-1 1.759978927277e-1 5.084401169524e-1 4.720355159223e-2 3.660680672388e-2 2.033909312212e-3 3.849219987916e-2 4.728860620641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032582944444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637899012109e-1 5.259726289806e-1 4.321768395152e-1 7.846268890529e-1 4.346935079081e-1 5.112335589679e-1 1.858063191739e-1 5.107857152924e-1 4.937343953699e-2 3.895674535172e-2 1.980272421110e-3 4.427350143104e-2 4.891362560161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.133030168341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739089999313e-1 5.217539455977e-1 3.836186350036e-1 8.168257986954e-1 3.823299952781e-1 4.758545318854e-1 2.516375866796e-1 5.271408220882e-1 1.064507260385e-1 4.565374680302e-2 1.227677900265e-2 6.181652721384e-2 7.376207412394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085179853434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746784920267e-1 5.356465914379e-1 3.876691832078e-1 8.016419199060e-1 3.834124140735e-1 4.725708588532e-1 2.197366379718e-1 5.352856057344e-1 1.001330444724e-1 4.291709513440e-2 1.190364987643e-2 5.447112151418e-2 6.511323922491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044428850711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634952589696e-1 5.320477121115e-1 4.372089760852e-1 7.715068564884e-1 4.344430919147e-1 5.077730801411e-1 1.906169091561e-1 5.226699388747e-1 5.025023361009e-2 4.426518031334e-2 2.238682303294e-3 3.928955721108e-2 4.862337353168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093956975859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786729508589e-1 5.288917319493e-1 3.546905209473e-1 8.043669081185e-1 4.171881656766e-1 5.398792221515e-1 2.206548556086e-1 4.728533018219e-1 5.773334874801e-2 5.976830303645e-2 1.138743801490e-2 4.215561751292e-2 1.057146114137e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076024238427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731625267846e-1 5.281798260242e-1 4.039474204838e-1 8.254720173083e-1 3.754528285774e-1 4.804551039324e-1 2.103974721445e-1 5.255139787137e-1 8.627232912946e-2 4.183461930465e-2 9.528222238816e-3 5.015957830027e-2 6.564831548471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076215835817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717828533847e-1 5.296893899860e-1 3.956922234472e-1 8.196978190689e-1 3.750887446517e-1 4.681272070401e-1 2.170016513841e-1 5.393361433212e-1 9.146961824471e-2 4.183821314285e-2 9.682828963202e-3 5.310781310768e-2 6.370133007463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072703700792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759643434202e-1 5.298328943528e-1 3.632648075704e-1 8.067266553131e-1 4.364438777731e-1 5.434506997491e-1 2.013051545649e-1 4.681892860787e-1 5.294094158364e-2 5.549094476084e-2 9.161994257709e-3 3.877654779392e-2 9.115555357334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044997360829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668416027546e-1 5.253167969642e-1 4.433451387038e-1 7.783014525702e-1 4.456887564382e-1 5.082763170169e-1 1.850517284909e-1 5.100844133522e-1 4.801494683899e-2 4.250515945790e-2 2.177498017748e-3 4.166686095088e-2 4.772668927248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029342732106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718441026974e-1 5.179732268073e-1 4.412943487430e-1 8.025062486776e-1 4.245570518764e-1 5.119602863872e-1 1.813458987411e-1 5.028030268079e-1 4.799823860462e-2 4.263279402390e-2 2.202857073367e-3 3.537158509450e-2 4.685306657208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022870649889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723852477294e-1 5.180460838921e-1 4.456402053576e-1 7.920731548507e-1 4.329744700268e-1 5.078697225313e-1 1.774288880333e-1 5.053893001421e-1 4.633652690919e-2 3.963126760571e-2 2.265616615997e-3 3.582156881140e-2 4.700859738317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030371069563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715677781877e-1 5.193665024714e-1 4.341030159416e-1 7.932632124969e-1 4.438177959582e-1 5.044992601232e-1 1.802031161454e-1 5.078866622089e-1 4.654542075210e-2 3.929559162503e-2 2.203773027049e-3 4.005873107187e-2 4.756020955395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040488231170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.568136169478e-1 5.268623841226e-1 4.254330687726e-1 7.972239319968e-1 4.296466392542e-1 5.197543297254e-1 2.003174582468e-1 4.952216579190e-1 5.108896011848e-2 4.075169058203e-2 1.879047170536e-3 4.509527837042e-2 5.040016794386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.155324041647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697793125934e-1 5.139639663862e-1 4.027633001307e-1 7.972557609591e-1 3.584110639619e-1 5.149899997007e-1 2.836491987103e-1 4.989093520106e-1 1.017861650765e-1 5.108301553873e-2 1.252364728969e-2 6.933874377496e-2 8.087051551443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070276334732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719343382942e-1 5.393351692637e-1 3.672260670895e-1 8.080917072527e-1 3.928415415252e-1 4.717175112860e-1 2.119028220932e-1 5.350187162239e-1 1.095554333904e-1 4.138188846718e-2 1.192610144347e-2 5.241565729864e-2 5.692938110365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053528600160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.524278561184e-1 5.405520737339e-1 4.255316450388e-1 7.727734299463e-1 4.371857541021e-1 4.826365459513e-1 2.037222392723e-1 5.376210089864e-1 5.571278533118e-2 5.126349999182e-2 2.232050236528e-3 4.011170898057e-2 5.175800247085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.160073213619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760996630419e-1 5.137660907874e-1 3.664362761145e-1 8.066339389536e-1 3.908629790418e-1 5.237085433881e-1 2.759955347354e-1 4.983876351259e-1 7.097108808737e-2 7.734327162141e-2 1.337228906516e-2 3.988200540656e-2 1.066138982502e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076291262399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707281591697e-1 5.368746589505e-1 4.133987046305e-1 7.907723839291e-1 3.558787693199e-1 5.050648616215e-1 2.213624661591e-1 5.017324855474e-1 8.711113503864e-2 4.571207570185e-2 1.221949872467e-2 5.368831134201e-2 8.174775226432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.100369623457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709113176116e-1 5.281584864078e-1 3.559868693268e-1 8.083369008854e-1 4.008119564309e-1 5.436753233562e-1 2.399719463973e-1 4.705569769821e-1 6.077755057517e-2 6.443637411718e-2 1.151681841088e-2 3.861906030463e-2 1.066100426511e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076330278007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695015837994e-1 5.385932501126e-1 4.263197463423e-1 7.927279527082e-1 3.759743099509e-1 4.964193606068e-1 2.082016277382e-1 5.186128180731e-1 7.906151324346e-2 4.611808315173e-2 9.090308483824e-3 5.191816488110e-2 6.379155891509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066044046520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777284731907e-1 5.318592343919e-1 4.162662119490e-1 8.244882218283e-1 3.784392476182e-1 4.782103942487e-1 1.962733201210e-1 5.239175364845e-1 7.855574167613e-2 4.019921924657e-2 8.732634676105e-3 4.865007677915e-2 6.272373431019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.086598991057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736517975156e-1 5.302274177716e-1 3.542250267716e-1 8.086140363866e-1 4.053441364012e-1 5.378438049595e-1 2.270227771937e-1 4.715887499551e-1 5.818167539251e-2 6.194672140452e-2 1.090567638163e-2 4.179658951048e-2 1.052505814129e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120036211216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596765923605e-1 5.558088983921e-1 4.140135343148e-1 7.857764441278e-1 3.703586510499e-1 4.957875990999e-1 2.394367118307e-1 5.081063094088e-1 9.699731010841e-2 4.880093391424e-2 1.289118472353e-2 6.368545097394e-2 6.869659091137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.176475496392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692425410078e-1 5.356763863192e-1 3.696610306316e-1 7.753583311150e-1 3.898870621323e-1 4.886491643495e-1 2.855374641399e-1 5.265268964346e-1 1.130418835840e-1 5.316126143083e-2 1.445827275362e-2 7.423438604718e-2 8.104081644630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.149861767218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690320335065e-1 5.170496368082e-1 3.727107487588e-1 8.179951188551e-1 3.819323683882e-1 4.837287050190e-1 2.756879576217e-1 5.346554547375e-1 9.865972700338e-2 4.699667082731e-2 1.198851658663e-2 6.652599615201e-2 7.289883295331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051877822781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531554869395e-1 5.327320487070e-1 4.359096415473e-1 7.847306827082e-1 4.278124794103e-1 5.084314731528e-1 2.044912632712e-1 5.087963122680e-1 5.048014122983e-2 4.703169178933e-2 2.064547564780e-3 4.470466570533e-2 5.153738848755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.148950395469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649506473853e-1 5.536065432852e-1 3.976672775007e-1 7.741254404215e-1 3.797940019669e-1 4.926893157114e-1 2.533048527203e-1 5.116993732771e-1 1.114398564875e-1 5.117782496228e-2 1.520778968275e-2 6.773151711040e-2 7.555595495746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098181922601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659480041549e-1 5.241573294706e-1 3.513539634573e-1 8.216072730645e-1 4.168769104808e-1 5.463941130079e-1 2.323761045435e-1 4.644474629622e-1 5.701272278315e-2 6.164579807656e-2 1.030899313797e-2 3.814998884539e-2 1.079032586165e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029048760436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679528500400e-1 5.182009965015e-1 4.432637883683e-1 7.916632520522e-1 4.280895644456e-1 5.112501530102e-1 1.833279376591e-1 5.075293790761e-1 4.748151984739e-2 4.505438874998e-2 2.220660937204e-3 3.609070972756e-2 4.692356002113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035473504307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647579040021e-1 5.235946442351e-1 4.328286243837e-1 7.932720092016e-1 4.358872140037e-1 5.088499898391e-1 1.847203988953e-1 5.097922640286e-1 4.856822965125e-2 3.924490134226e-2 1.911338982172e-3 4.326593422956e-2 4.878005151246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116821208168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660124366382e-1 5.226636231224e-1 3.578312363775e-1 8.026531950052e-1 4.061465277343e-1 5.402530359962e-1 2.506543509643e-1 4.750572180010e-1 6.151156755360e-2 6.865980356143e-2 1.129185647168e-2 3.886402195954e-2 1.152223347830e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.182455892595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706768809489e-1 5.396377844092e-1 3.963409599486e-1 7.659961936139e-1 3.806826457373e-1 5.084893323962e-1 2.706252716719e-1 5.169333024209e-1 1.129530948883e-1 5.308388234422e-2 1.532177598919e-2 7.172682151277e-2 7.998794671379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126312262716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722681444375e-1 5.209577407287e-1 3.828940987284e-1 8.217151993938e-1 3.854441454906e-1 4.691584514394e-1 2.473361346333e-1 5.309017877598e-1 1.073137453748e-1 4.364152909968e-2 1.186137951267e-2 6.119982948847e-2 7.162007662845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088024352305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780110728298e-1 5.276706678765e-1 3.590541751371e-1 8.095557624895e-1 4.249706556726e-1 5.407621754933e-1 2.111590088417e-1 4.696305123908e-1 5.594701167778e-2 5.764875737997e-2 1.047863431542e-2 4.114803482046e-2 1.019878833804e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.171966042082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705619345088e-1 5.327843472920e-1 3.926489045820e-1 7.821991842188e-1 3.849256218260e-1 5.073408948598e-1 2.672492929873e-1 5.160304357799e-1 1.044910808720e-1 5.023501376001e-2 1.394455323348e-2 7.015452657862e-2 7.940025158321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.110668698160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619862712410e-1 5.545230354024e-1 4.180644547884e-1 7.874637828387e-1 3.648739829581e-1 5.063801582989e-1 2.342701966718e-1 4.943811039338e-1 9.270395369846e-2 4.858894336686e-2 1.254679665126e-2 6.075581146417e-2 7.413020684602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070802061111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751389614758e-1 5.307770491260e-1 4.070256504684e-1 8.187634302523e-1 3.809224745487e-1 4.773452154119e-1 2.025321930771e-1 5.274019063688e-1 8.603136110083e-2 4.120613573680e-2 9.500984940286e-3 5.013429299936e-2 6.402240560514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048113703880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655979514503e-1 5.252639539629e-1 4.404451328435e-1 7.833692442472e-1 4.442929641849e-1 5.092277122303e-1 1.859177090187e-1 5.129066321199e-1 4.791227135191e-2 4.254605230913e-2 2.281193654683e-3 4.015844186217e-2 4.819444464416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.108313133457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.587820890811e-1 5.565598193932e-1 4.169981643924e-1 7.878990263498e-1 3.625150003681e-1 4.961742730302e-1 2.378539178755e-1 5.053346836688e-1 9.198992616755e-2 4.911580791434e-2 1.238629452688e-2 6.115795205428e-2 7.154617863499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106425940663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665642532600e-1 5.249420711972e-1 3.526758492136e-1 8.124847435521e-1 4.015357671096e-1 5.439769268031e-1 2.468993226727e-1 4.683822557940e-1 6.026624963875e-2 6.574308506342e-2 1.087876536086e-2 3.969882927081e-2 1.123778217263e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029938392554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666624458013e-1 5.194122194336e-1 4.388011587811e-1 7.946459556147e-1 4.286146876414e-1 5.067170930698e-1 1.851638673865e-1 5.108137398628e-1 4.737585131469e-2 4.476284274242e-2 2.128448374494e-3 3.635283628018e-2 4.848724625122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038624978330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536164240297e-1 5.287509477932e-1 4.307922518559e-1 7.874465506706e-1 4.260498845770e-1 5.102458109126e-1 1.992579508681e-1 5.097268513710e-1 5.008510303375e-2 4.235370558692e-2 1.877057011621e-3 4.701082851080e-2 5.141161210885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082301916717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667192326411e-1 5.324993057326e-1 3.569300982455e-1 8.069924718187e-1 4.050313955209e-1 5.485746883035e-1 2.257155938941e-1 4.646997939804e-1 5.859036606430e-2 6.166610024846e-2 1.070562130987e-2 3.851754616580e-2 1.056597027915e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.181036261022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705461329068e-1 5.282527311225e-1 3.733949293999e-1 7.756705432064e-1 3.997716014186e-1 4.929352576735e-1 2.780954657224e-1 5.316115492457e-1 1.103100657962e-1 5.151019544786e-2 1.343715084782e-2 7.580126950304e-2 7.969936873081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.167079725630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705303158301e-1 5.120897721131e-1 3.750414130139e-1 8.177169755772e-1 3.883759316827e-1 4.818556828277e-1 2.799376476121e-1 5.302865816987e-1 1.021354934508e-1 4.738193863198e-2 1.181254170985e-2 7.020680930451e-2 7.970862217725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104179849797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758356786997e-1 5.286218990766e-1 3.620043897360e-1 8.052199979188e-1 4.013609716893e-1 5.286217541321e-1 2.310138559115e-1 4.758290819031e-1 6.212336623548e-2 6.405627897772e-2 1.227903726846e-2 4.163110884778e-2 1.155824294007e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104688395864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651042483200e-1 5.454695796515e-1 3.800020162482e-1 7.791231503507e-1 4.011510135881e-1 4.662487188466e-1 2.345677761582e-1 5.391029055901e-1 1.085679465075e-1 4.632116124523e-2 1.349886130181e-2 6.162219013193e-2 6.390882792441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077197037772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687096568084e-1 5.482018491606e-1 4.228868925281e-1 7.945170655429e-1 3.806333974752e-1 4.898818247924e-1 2.046537973723e-1 5.221287542230e-1 8.058908876575e-2 4.251685704605e-2 8.683978445001e-3 5.367996034037e-2 6.011391527202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055182589591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758511778715e-1 5.349620704410e-1 4.132865029285e-1 8.024050922734e-1 3.795864201582e-1 4.838265313235e-1 1.961168234425e-1 5.268459747793e-1 7.869485712442e-2 4.157746959132e-2 9.038526318577e-3 4.871040554546e-2 6.428073779336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042743241442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690049535762e-1 5.244249902229e-1 4.408253208715e-1 7.814498702891e-1 4.470095193153e-1 5.072711189701e-1 1.841226852770e-1 5.119836897724e-1 4.754423237815e-2 3.875848619699e-2 2.193923686862e-3 3.920349104433e-2 4.895095984161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066621475238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728721928255e-1 5.401135411974e-1 4.203822014120e-1 7.926120946003e-1 3.995347173676e-1 4.854358215034e-1 1.970353577707e-1 5.241951761621e-1 7.599031572079e-2 4.078579535800e-2 8.206833432603e-3 5.210815495147e-2 5.734927293585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051200984298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749337128270e-1 5.327087917683e-1 3.688048780609e-1 8.102120945437e-1 4.281145158266e-1 5.507938408876e-1 1.933117362427e-1 4.613372130674e-1 5.215558173256e-2 5.155469191631e-2 7.803593789654e-3 3.646990873292e-2 8.300042490280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020796736681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762125223703e-1 5.177947946275e-1 4.477535923909e-1 7.876430995425e-1 4.319773041005e-1 5.055706312073e-1 1.738217083130e-1 5.080038057915e-1 4.704443405716e-2 3.946428405632e-2 1.999282425061e-3 3.494544443041e-2 4.856583336889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025770850222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741691800399e-1 5.206639447071e-1 4.404395287186e-1 7.786085207721e-1 4.498138734586e-1 5.086626479489e-1 1.730688378172e-1 5.047328311084e-1 4.780942024818e-2 3.953906820331e-2 1.871351665894e-3 3.910954128942e-2 4.728210424465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047502589353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653640220551e-1 5.257183757337e-1 4.376145130490e-1 7.904521792525e-1 4.352283039113e-1 5.017599679889e-1 1.911091231313e-1 5.174174372620e-1 4.813957404331e-2 4.495712198747e-2 2.188161341478e-3 3.885158386255e-2 4.870222573457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026688366023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757112418140e-1 5.142209751692e-1 4.434580555102e-1 8.050130147829e-1 4.344754078637e-1 5.100670751522e-1 1.739105725732e-1 4.979553714894e-1 4.784685374413e-2 4.064437096446e-2 2.070834237121e-3 3.475877443913e-2 4.655581828346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014028747727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.539895607340e-1 5.446952769570e-1 3.790194633036e-1 7.732419489783e-1 4.279337821866e-1 5.459661073884e-1 1.966151765365e-1 4.686635163043e-1 5.029432022110e-2 5.950286050855e-2 9.147130166410e-3 3.601020746300e-2 6.894939697884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082447262306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.355869527237e-1 5.608426631650e-1 3.892427393397e-1 6.989023431982e-1 3.998482617195e-1 4.964839174267e-1 2.644993816105e-1 5.353009647860e-1 8.692151659909e-2 5.592305190952e-2 2.659871249074e-2 6.896066009042e-2 6.333609724667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067693874113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680844022355e-1 5.337044066274e-1 3.631119734591e-1 7.992184913863e-1 4.251654459661e-1 5.327322787570e-1 2.179556498832e-1 4.728994999717e-1 5.037028289187e-2 6.039548855388e-2 1.293056197146e-2 3.820238548497e-2 9.292300692412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060854662553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628866900189e-1 5.376214207491e-1 4.046062552509e-1 7.675853321617e-1 3.887852993006e-1 4.837406403753e-1 2.183502077728e-1 5.304474949857e-1 8.625572946919e-2 4.847657605027e-2 1.279137737879e-2 5.627197871770e-2 6.303566032237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.101540550478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.595725852702e-1 5.433532071697e-1 4.093097248947e-1 7.769590099174e-1 3.723296543263e-1 4.962930602257e-1 2.495394681023e-1 5.150281263384e-1 9.100524686527e-2 4.689671460303e-2 1.563650259734e-2 5.848162849996e-2 6.713562166767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088913560086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642458018190e-1 5.307277794103e-1 3.720837907601e-1 7.840286127684e-1 4.175258399277e-1 5.343250569661e-1 2.390248559390e-1 4.706253210372e-1 5.601891381989e-2 6.914920673980e-2 1.539718771869e-2 3.797393370601e-2 9.778725947380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032475627608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721240353609e-1 5.188696956930e-1 4.340669000730e-1 7.984659953548e-1 4.414188224234e-1 5.044902955858e-1 1.802848731337e-1 5.077119807373e-1 4.771076761090e-2 3.769841885237e-2 2.082894381412e-3 3.945647046495e-2 4.809447793623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070640705515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677646654496e-1 5.350535089923e-1 4.064036164663e-1 7.858324877805e-1 3.804930893394e-1 4.788697899867e-1 2.218817543051e-1 5.300063986799e-1 8.559482840958e-2 4.280935932504e-2 1.345101303139e-2 5.913771756578e-2 6.334247618360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087654740749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591100293658e-1 5.409169706956e-1 4.093682949028e-1 7.537192808303e-1 3.849062729390e-1 4.962874439148e-1 2.355149147560e-1 5.242706224199e-1 8.841878498168e-2 4.458278062764e-2 1.535490727202e-2 6.767872588921e-2 6.752571215466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056004803721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612312865516e-1 5.421107175606e-1 4.171896328249e-1 7.907801326050e-1 4.008187954342e-1 4.871858229209e-1 2.012884712135e-1 5.297405512772e-1 6.922150301262e-2 4.197308303338e-2 8.856692644887e-3 5.141209480439e-2 5.419601983818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039613810749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673267511681e-1 5.274387745022e-1 4.413100106425e-1 7.726454671520e-1 4.374078814544e-1 5.104061311360e-1 1.859918701417e-1 5.149751409994e-1 4.905556136117e-2 4.343354101205e-2 2.198572478488e-3 3.900825948589e-2 4.841584921487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018322979762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745141536363e-1 5.161741849499e-1 4.445252995458e-1 7.929924508502e-1 4.356197509116e-1 5.127514083169e-1 1.734961020036e-1 4.992807103005e-1 4.760694197685e-2 3.817138349308e-2 1.900550985656e-3 3.438548011109e-2 4.690456268084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022900607489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733762965264e-1 5.348845111364e-1 3.920759555689e-1 7.869270538285e-1 4.397045958116e-1 5.428300813829e-1 1.797703573334e-1 4.652343657803e-1 4.770839775664e-2 4.871876807051e-2 6.853586944086e-3 3.774700388398e-2 6.706963346492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052291514893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542074305428e-1 5.466537863496e-1 4.024205101069e-1 7.709546522815e-1 4.006608262437e-1 4.858937524789e-1 2.091716741659e-1 5.385476801691e-1 7.745941141834e-2 4.816155904973e-2 1.125140095273e-2 5.187567843375e-2 5.503315270050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063000695486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645812876018e-1 5.389997345637e-1 3.706316974802e-1 7.726520456725e-1 4.231505882261e-1 5.390727612633e-1 2.175282610651e-1 4.746793096702e-1 5.332851998152e-2 6.203727914906e-2 1.323512399109e-2 4.003218009626e-2 9.307190672538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051894546312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699180727750e-1 5.367829105440e-1 4.104535073097e-1 7.927105070635e-1 3.811110570518e-1 4.866536695319e-1 2.077667966016e-1 5.222310929594e-1 7.986221814528e-2 4.213463729959e-2 1.135918801282e-2 5.023300448501e-2 6.067788453277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070700477398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592737372003e-1 5.438997411927e-1 4.166982727588e-1 7.650744600675e-1 3.899687275681e-1 4.910782742755e-1 2.151408800055e-1 5.294089830193e-1 8.028068271138e-2 4.469605222419e-2 1.221667626178e-2 6.044279814329e-2 6.252119197024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078073921571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636278095741e-1 5.328329462304e-1 3.735206175625e-1 7.892733058985e-1 4.173836226503e-1 5.322951142072e-1 2.301634549519e-1 4.695956960502e-1 5.441080320738e-2 6.751204773512e-2 1.464237734196e-2 3.699480796306e-2 9.582131819839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037201693300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703064377372e-1 5.172562154709e-1 4.285227951449e-1 8.174798524832e-1 4.365285988883e-1 5.005832454410e-1 1.855920646931e-1 5.060648473924e-1 4.692844247348e-2 3.772347141927e-2 2.090321610743e-3 3.965573299635e-2 4.846966754945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080348179135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632377442901e-1 5.354625774514e-1 3.952495887443e-1 7.673861980943e-1 3.837738492233e-1 4.774592448794e-1 2.405133572753e-1 5.324688784412e-1 9.193221854308e-2 4.725311465570e-2 1.583597091514e-2 6.378061829882e-2 6.599481832257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112975015357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.573186557798e-1 5.401753875273e-1 3.979160404327e-1 7.585777283244e-1 3.858460996060e-1 4.926393323634e-1 2.567579161866e-1 5.302019442095e-1 9.284132008021e-2 4.640352918595e-2 1.760923547225e-2 6.892176700397e-2 6.776605918529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061499878651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.454154710719e-1 5.574675841035e-1 3.956219370751e-1 7.530504524608e-1 3.950168481030e-1 4.833889898255e-1 2.297874030790e-1 5.351740623183e-1 8.436267119155e-2 5.113756595620e-2 1.387702441754e-2 5.947769899055e-2 5.772217005828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047230493740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646669553288e-1 5.327702894637e-1 4.347228796620e-1 7.868250674933e-1 4.324278213165e-1 5.019013681313e-1 1.925770379677e-1 5.151286279931e-1 5.125170014778e-2 4.494123925277e-2 2.293799315182e-3 3.862598914586e-2 4.909771852219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023164764762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726896250431e-1 5.158996036156e-1 4.442758756576e-1 7.961969651892e-1 4.359524541030e-1 5.138863971707e-1 1.755672407316e-1 4.975040393469e-1 4.725367044829e-2 3.932134201332e-2 2.071301732292e-3 3.654663271185e-2 4.599961699831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022295882397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678966058755e-1 5.365804305781e-1 3.864303647452e-1 7.839025444714e-1 4.382031146024e-1 5.432204582531e-1 1.847303682330e-1 4.660070200716e-1 4.809089190641e-2 5.257562572337e-2 7.561614285557e-3 3.827584329241e-2 6.882100035898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056517150089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643367434848e-1 5.388268992273e-1 4.232814133553e-1 8.036085951207e-1 4.006637147140e-1 4.901532577625e-1 1.954583630459e-1 5.242790617723e-1 6.522116856935e-2 4.028499649131e-2 7.860993659016e-3 5.033552495106e-2 5.220641793530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056149244736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662183374712e-1 5.390434620281e-1 3.699421506026e-1 7.552668108684e-1 4.276042458376e-1 5.418451949456e-1 2.172503808526e-1 4.789798284060e-1 5.315143858332e-2 6.100760071157e-2 1.315864220702e-2 3.891975242132e-2 9.376139980054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065130334925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688480463267e-1 5.408581655053e-1 3.991768477051e-1 7.669945431300e-1 3.821439795383e-1 4.867529317810e-1 2.264367706970e-1 5.259803479003e-1 9.076006007632e-2 4.290287391621e-2 1.453160485268e-2 5.745138859779e-2 6.229277489769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085470070430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.570964692086e-1 5.412139505449e-1 4.061007259167e-1 7.536216461962e-1 3.886543815245e-1 4.919781542366e-1 2.373324242405e-1 5.243203578033e-1 9.047039240902e-2 4.793949670364e-2 1.516065044216e-2 6.378600099834e-2 6.779542020586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079274056214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654682088694e-1 5.343500796596e-1 3.714571162061e-1 7.674913259630e-1 4.158603589941e-1 5.380823654918e-1 2.364715833698e-1 4.773914739355e-1 5.642790231176e-2 6.815939966552e-2 1.520568663723e-2 3.633171142517e-2 9.657684368546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035446385977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749302628159e-1 5.152629062268e-1 4.362659853313e-1 8.079794057448e-1 4.431065235776e-1 5.065027260178e-1 1.771275317956e-1 5.031980120179e-1 4.809963730453e-2 3.586479494234e-2 1.911349569707e-3 3.828388344475e-2 4.691336718762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060256195462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697067248296e-1 5.375611363661e-1 4.107609395895e-1 7.724371155652e-1 3.808113439394e-1 4.817449108989e-1 2.164239324360e-1 5.306006382087e-1 8.437652010038e-2 4.114941825621e-2 1.304887589722e-2 5.829550924068e-2 6.333913013417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070070788294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591896588975e-1 5.415721910179e-1 4.149931253934e-1 7.539086355401e-1 3.797597299746e-1 4.972346889593e-1 2.263736170413e-1 5.244357566262e-1 8.497199388851e-2 4.492243710793e-2 1.428845767061e-2 6.167197387238e-2 6.674852230465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047065472607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685723421369e-1 5.353319616078e-1 4.343500364920e-1 7.907170883815e-1 4.127844891246e-1 4.977923633072e-1 1.867418635014e-1 5.195416301552e-1 5.773206971055e-2 4.014803153292e-2 5.542310710834e-3 4.801993458454e-2 4.979135136148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092286886848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.428496612595e-1 5.442973198304e-1 4.020366251985e-1 6.929980175245e-1 4.109347891996e-1 4.929942130674e-1 2.705241793223e-1 5.308733623214e-1 8.377962295991e-2 5.063014467805e-2 3.145999728697e-2 7.127573933518e-2 6.763321486421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019367338800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.452690989468e-1 5.562088524866e-1 3.847337985055e-1 7.169542925435e-1 4.263651806186e-1 5.382470689875e-1 2.098428396813e-1 4.839839328098e-1 5.254597494725e-2 7.120215493740e-2 1.462798519386e-2 3.833211578174e-2 8.105404336006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037314253370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750098973888e-1 5.133831645226e-1 4.484037006400e-1 8.083442268463e-1 4.413323254662e-1 5.031725038897e-1 1.753969830008e-1 5.034002996859e-1 4.759857851268e-2 3.621954424965e-2 1.941251658395e-3 3.581876416247e-2 4.729301334680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016556966967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798330798144e-1 5.102019057572e-1 4.378947589998e-1 8.140611821497e-1 4.402407310914e-1 4.890539133045e-1 1.708712272923e-1 5.077361104064e-1 4.460112427311e-2 3.697931082503e-2 1.755505310430e-3 3.596813758972e-2 4.735998015343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037770211838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712276580066e-1 5.159499324423e-1 4.424696050499e-1 7.995171579937e-1 4.398335373044e-1 5.015656869780e-1 1.813050428320e-1 5.056537744610e-1 4.670497290420e-2 4.364659927971e-2 1.873609288662e-3 3.939792509764e-2 4.862471020039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042793952470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707138351370e-1 5.121577011556e-1 4.370277221913e-1 8.185045321476e-1 4.391034162874e-1 5.044688258982e-1 1.860602781172e-1 5.038178575841e-1 4.867051635558e-2 3.706339766153e-2 1.867102045949e-3 3.528038034751e-2 4.805838754125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010015700393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776252329451e-1 5.144592454624e-1 4.414692308827e-1 7.912520162220e-1 4.443500476561e-1 5.006831910962e-1 1.709257999906e-1 5.000508165580e-1 4.685848415737e-2 3.963782857358e-2 1.757545142339e-3 3.513417440893e-2 4.581208729755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029364397915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585303782481e-1 5.292797709323e-1 4.302160081190e-1 7.732922744550e-1 4.374987360241e-1 4.970096448770e-1 1.950244439366e-1 5.250995236469e-1 4.850251854398e-2 4.776382736387e-2 1.847053175841e-3 3.514682234447e-2 5.015339624761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048229463903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.558810865174e-1 5.452017999370e-1 4.209393407620e-1 7.410111648827e-1 3.758604525916e-1 5.082462394231e-1 2.247198705768e-1 5.012561076102e-1 7.809747822552e-2 4.146291284265e-2 1.635798687800e-2 6.905734693899e-2 7.013767671667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037992773255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727827642148e-1 5.140205797695e-1 4.346768829649e-1 8.157635328187e-1 4.397235347098e-1 5.077563187870e-1 1.796478579450e-1 5.027690423481e-1 4.758647089913e-2 3.615208541765e-2 1.945496540390e-3 3.760104055151e-2 4.756716628856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002966049495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797447124255e-1 5.149887741536e-1 4.403388785273e-1 7.885256626818e-1 4.337219982684e-1 5.013769933591e-1 1.707321895941e-1 5.063421959366e-1 4.742415811567e-2 3.803097462956e-2 1.798375560275e-3 3.383067913866e-2 4.611045710488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010010677556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785876113086e-1 5.147029183377e-1 4.406937402347e-1 7.883419383934e-1 4.441464202782e-1 4.988828541218e-1 1.710614203344e-1 5.047506196120e-1 4.679952167579e-2 3.637826265058e-2 1.759685241193e-3 3.740688762648e-2 4.649879774141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082429430516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.587521604992e-1 5.340328861838e-1 4.178455551656e-1 7.389900651833e-1 3.752841692953e-1 5.168994729350e-1 2.570533477282e-1 4.899074754378e-1 8.614683060388e-2 4.514840028119e-2 2.240480123940e-2 6.897417506581e-2 7.099009089754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.115321004687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591715224813e-1 5.293033237988e-1 4.032728655484e-1 7.190022947871e-1 4.104408207331e-1 5.168160537503e-1 2.719169509965e-1 4.997457788326e-1 6.118950094876e-2 8.088659732886e-2 2.660757519571e-2 3.929487554426e-2 9.767284474094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044504852243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648437497880e-1 5.174152193719e-1 4.366109062664e-1 8.090136572863e-1 4.394556240841e-1 4.965348609863e-1 1.915756570757e-1 5.145963358726e-1 4.870658167676e-2 3.719493230594e-2 1.669859988811e-3 3.771296537141e-2 4.917450216911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014006039069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795109674227e-1 5.114572642579e-1 4.389727628433e-1 8.050343838011e-1 4.388054213759e-1 4.907527639324e-1 1.722244495345e-1 5.088204987287e-1 4.515784372738e-2 3.605731508629e-2 1.844367826249e-3 3.835724355575e-2 4.701075697659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036205962386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709455861945e-1 5.155343024683e-1 4.431865207933e-1 8.017838254576e-1 4.363500850445e-1 5.066045546118e-1 1.814381683436e-1 5.010015121625e-1 4.687858018442e-2 4.431786410099e-2 1.865357019023e-3 3.818464417105e-2 4.811496183406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040795654658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695095522133e-1 5.153217791238e-1 4.319154026976e-1 8.121199551866e-1 4.416747859897e-1 5.137945705966e-1 1.854028748648e-1 4.956083468278e-1 4.873777383470e-2 3.859842999986e-2 1.881085616105e-3 3.844219848072e-2 4.778889922639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013791954122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771721608942e-1 5.131561084755e-1 4.413397505475e-1 7.983684721560e-1 4.438683635486e-1 5.003943484900e-1 1.712264203479e-1 5.001645984082e-1 4.678196411213e-2 3.873632011191e-2 1.759331844762e-3 3.500630386303e-2 4.581781132188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030407707235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.583203686071e-1 5.292408275659e-1 4.310091481840e-1 7.728363181408e-1 4.383316004677e-1 4.982457081071e-1 1.942900234868e-1 5.230880426989e-1 4.927991906003e-2 4.868511576288e-2 1.787702849555e-3 3.555617694523e-2 4.973675535924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.091118272090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.556944052310e-1 5.348891254704e-1 4.110316077220e-1 7.258901657254e-1 3.889343831117e-1 5.138482465642e-1 2.649437367326e-1 4.983950399881e-1 8.674148143493e-2 4.595328520943e-2 2.472345029022e-2 7.015048508905e-2 6.992285952139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036325568593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688902192361e-1 5.167626617495e-1 4.328240281713e-1 8.091473568628e-1 4.374025159992e-1 5.116916782313e-1 1.869447665813e-1 4.978702758799e-1 4.881480931073e-2 3.822562079649e-2 1.882438690219e-3 3.785038431050e-2 4.801881277367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005001384362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794070046438e-1 5.147562660007e-1 4.395542824619e-1 7.914176534254e-1 4.345387742927e-1 5.000982187190e-1 1.713122836669e-1 5.064140572633e-1 4.715935124826e-2 3.779827043567e-2 1.845019189548e-3 3.439818263315e-2 4.630202038150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013559535366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782198248905e-1 5.138574128500e-1 4.421602200044e-1 7.932571062754e-1 4.456211044082e-1 4.972444778863e-1 1.703279408366e-1 5.046514349833e-1 4.662323907352e-2 3.569412195366e-2 1.748977803213e-3 3.750866814296e-2 4.664500625794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025549900698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.556376313366e-1 5.492443233149e-1 4.264870029698e-1 7.372292305072e-1 3.752657328595e-1 5.009267662759e-1 2.076411435727e-1 5.185076658891e-1 7.282180663899e-2 4.138802894758e-2 1.295068213011e-2 6.261693233017e-2 6.483295392551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.089334040067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549097543075e-1 5.375661140766e-1 3.962286105745e-1 7.114978715706e-1 4.132695900470e-1 5.214415028637e-1 2.575054307738e-1 4.983203535246e-1 5.835391805958e-2 8.001981428526e-2 2.412455575231e-2 3.842300992273e-2 9.767351430842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042756068637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693104593829e-1 5.158895452054e-1 4.389836910958e-1 8.146323307437e-1 4.400983047642e-1 4.940608712645e-1 1.864450212997e-1 5.119641456103e-1 4.767180194670e-2 3.580104888528e-2 1.787189277369e-3 3.708006136011e-2 4.903159780127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009471174766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793102509803e-1 5.136195508522e-1 4.399407408405e-1 7.932314258695e-1 4.390169912445e-1 4.909214943229e-1 1.717685099323e-1 5.107204673042e-1 4.535203101725e-2 3.646117307415e-2 1.806376162739e-3 3.993847265672e-2 4.738369050824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033099703510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717790794782e-1 5.177646056483e-1 4.414087232418e-1 7.993950325135e-1 4.387827851475e-1 5.003835094045e-1 1.803378085954e-1 5.089091677515e-1 4.740872567862e-2 3.946234546268e-2 1.748891547294e-3 3.625948784415e-2 4.945954119663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033321256332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736375242894e-1 5.149834965255e-1 4.376236868249e-1 7.971090333035e-1 4.466850231662e-1 5.099612651462e-1 1.755250687020e-1 5.054233217906e-1 4.727489586687e-2 3.891548472891e-2 1.995580242036e-3 3.675321782255e-2 4.743365792306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020058916397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789620287992e-1 5.095734429477e-1 4.419192022981e-1 8.182313117783e-1 4.439426277065e-1 4.973058607529e-1 1.692347599424e-1 4.967839475543e-1 4.664438837352e-2 3.618266274459e-2 1.686118726342e-3 3.418098896750e-2 4.541157580565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034306494647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531155615936e-1 5.308248496626e-1 4.322335815771e-1 7.688340243456e-1 4.385761729743e-1 4.907378287594e-1 2.000764514521e-1 5.291610167889e-1 5.071456599157e-2 4.838928415740e-2 1.753307842152e-3 3.917598374682e-2 5.071386575506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022204818571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708254747275e-1 5.356599801598e-1 4.357383200599e-1 7.852670352119e-1 4.061004330782e-1 4.876563775993e-1 1.784617069778e-1 5.205679921828e-1 5.819820473673e-2 3.814646946039e-2 6.170574178320e-3 4.789154612816e-2 5.152070407059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014864773338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755804323803e-1 5.160700862875e-1 4.399945541193e-1 7.865802247290e-1 4.443929186658e-1 5.029876413942e-1 1.708264720967e-1 5.080606668678e-1 4.669063378787e-2 3.605576876748e-2 1.909203434457e-3 3.874281080730e-2 4.697335999995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004593977196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810451336658e-1 5.125860109642e-1 4.370472039613e-1 8.024376553537e-1 4.313879438175e-1 5.000176151711e-1 1.721957438564e-1 5.045065711264e-1 4.748309956528e-2 3.496048910119e-2 1.703395493053e-3 3.343126819850e-2 4.579184692179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007635800814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787540290809e-1 5.160492591984e-1 4.412406115535e-1 7.820528339521e-1 4.460437132547e-1 4.991494705488e-1 1.688759763775e-1 5.074480259651e-1 4.676759965199e-2 3.528110831739e-2 1.632721698881e-3 3.705900108183e-2 4.728145013315e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.674966519594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.035599594161e0 5.233823952666e-1 7.358242666842e-1 1.642174217443e0 8.866712189269e-1 3.778724019894e-1 3.380382857262e-2 3.141406334439e-1 3.502148639019e-2 1.743652712277e-2 2.191846963321e-2 1.753060782315e-2 3.359087213735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.539052012401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.561419556889e-1 5.864734960932e-1 6.682810248829e-1 1.607492737610e0 5.528017855037e-1 4.267755352826e-1 9.425117612950e-2 4.950017362054e-1 4.315917653738e-2 2.214618799914e-2 2.283503427228e-2 2.329494686619e-2 4.039721933009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.575950865141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.000286969914e0 5.614644111239e-1 6.659691044195e-1 1.631863112251e0 6.326606471038e-1 4.151910060545e-1 7.399599741217e-2 4.498433526946e-1 4.066935998251e-2 2.113114828461e-2 2.285780845023e-2 2.113616403062e-2 3.888178341915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.393901320327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.490097685944e-1 6.353146296317e-1 3.785449239620e-1 1.592324444618e0 3.766778581487e-1 5.681676270754e-1 1.402566469534e-1 5.792930596751e-1 4.650902402451e-2 2.965186188293e-2 2.173965175428e-2 2.885535493547e-2 4.755646907125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.414419561711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.570627472572e-1 6.263416831646e-1 4.045677266388e-1 1.587268552887e0 4.139365025339e-1 5.627144280900e-1 1.363223417955e-1 5.543354052826e-1 4.588015906302e-2 2.898349632531e-2 2.186643463614e-2 2.787783565744e-2 4.726224837956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.402376353345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.578748462539e-1 6.288328251812e-1 3.743966333707e-1 1.596081551430e0 3.992148964747e-1 5.631160751881e-1 1.349740831780e-1 5.750670477137e-1 4.648634141804e-2 2.978102139698e-2 2.128315651592e-2 2.931778609883e-2 4.595008912454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.189970881612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.191469289471e-1 7.647615360765e-1 1.284846803036e-1 1.433106328143e0 2.150646375082e-1 7.564763358701e-1 2.405280460583e-1 7.189349367361e-1 5.484330762340e-2 4.240457380198e-2 1.714747605738e-2 4.110426201462e-2 5.796783247140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.190659284090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.250860167946e-1 7.609612587636e-1 1.567503397045e-1 1.438504624944e0 1.828025326482e-1 7.421370598997e-1 2.225207506560e-1 7.535484121220e-1 5.464679338311e-2 4.102180867618e-2 1.691021278915e-2 4.020348534008e-2 5.556598836843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.205250339227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.085729238764e-1 7.584608564099e-1 1.506050659208e-1 1.408691419223e0 2.439285187610e-1 7.801934448221e-1 2.405120986054e-1 7.021789004120e-1 5.411258345789e-2 4.239654019043e-2 1.682339462571e-2 4.072886845121e-2 5.804572447091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.186406317521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.363122417004e-1 7.614472221917e-1 1.454304445879e-1 1.457523736527e0 1.657489823016e-1 7.367048795101e-1 2.117101700376e-1 7.653210940649e-1 5.473016685279e-2 4.061232345469e-2 1.671740381019e-2 3.977298850438e-2 5.437466397810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.183854703090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.285802333566e-1 7.648512496789e-1 1.410883931900e-1 1.447638363515e0 1.717916855723e-1 7.502245271738e-1 2.243404614544e-1 7.454603142175e-1 5.484430635874e-2 4.143921032033e-2 1.678756477189e-2 4.080241261792e-2 5.600598086199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.237447843003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.241513162931e-1 7.395521420015e-1 2.498745797007e-1 1.429104411404e0 2.250169402587e-1 6.856759196535e-1 2.312884889636e-1 7.442371901190e-1 5.715612891027e-2 3.978467289580e-2 1.754355299825e-2 3.950544466223e-2 5.455705514323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.262329619473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.913688795808e-1 7.301428784926e-1 3.664443148171e-1 1.377548044558e0 2.221548226248e-1 6.526283574135e-1 2.407250776762e-1 7.759596155633e-1 5.787249482626e-2 3.751369745014e-2 1.740978556422e-2 3.833173305515e-2 5.422991785152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.238390854862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.030099413938e-1 7.420306337427e-1 3.203562321417e-1 1.399780554020e0 1.845061966231e-1 6.671938756675e-1 2.382636669361e-1 7.764372522408e-1 5.788992693839e-2 3.909839613930e-2 1.759781580103e-2 3.910533692753e-2 5.312102629002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.193153026180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.353876283768e-1 7.608676997251e-1 1.879790045477e-1 1.450230347447e0 1.523725688736e-1 7.030876888101e-1 2.248585592233e-1 7.693268800961e-1 5.603885737871e-2 4.139674888182e-2 1.728156770728e-2 4.022789083267e-2 5.409758427988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.211397847303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.246091572590e-1 7.560078862845e-1 2.011055541719e-1 1.435912773487e0 1.913476165716e-1 7.151347893611e-1 2.417776844062e-1 7.341675741861e-1 5.653869103668e-2 4.028502664517e-2 1.758536540167e-2 4.146351942895e-2 5.546220906270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.207916961220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.367665360950e-1 7.555984002761e-1 2.063083898279e-1 1.443842552031e0 1.686769733449e-1 7.078310843588e-1 2.310895208983e-1 7.490298521397e-1 5.691443748277e-2 3.971717602502e-2 1.752287904684e-2 4.096498503848e-2 5.365417465600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.245695625262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">7.188132030658e-1 7.359491243289e-1 2.806374918669e-1 1.422728283114e0 2.154808953263e-1 6.796700175467e-1 2.318982790573e-1 7.536883534022e-1 5.669611531781e-2 3.859745620076e-2 1.746415310504e-2 3.959871230055e-2 5.447354062993e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.321747857309e-3" y3="-6.452192972455e-3" z3="-4.268649986264e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239029304922e0" y3="7.145249324967e-1" z3="-7.229434603989e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158596296714e0" y3="1.965166279769e0" z3="3.063901300617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.445365274886e-2" y3="2.815164600243e0" z3="1.398595394158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489626844476e0" y3="-1.074525549428e-1" z3="2.130714218978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106717783139e0" y3="6.699362380731e-1" z3="2.407305882125e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.183080077351e0" y3="2.167944550365e0" z3="1.247414416830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460449159264e0" y3="2.901712659116e0" z3="5.879323077051e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914548406947e0" y3="-4.719528703143e-3" z3="8.927097330758e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.761068828312e0" y3="6.770964590342e-1" z3="1.093173422738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727326330398e0" y3="2.143830530916e0" z3="-1.002385238764e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.799504715834e0" y3="2.835295191517e0" z3="2.160125257171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368240589962e0" y3="-4.670396637997e-3" z3="-2.101697766214e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133664929809e0" y3="7.095244651137e-1" z3="-8.364986759878e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184773527291e0" y3="1.985444522037e0" z3="2.897142864690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432091461635e0" y3="2.817985564840e0" z3="1.517801449982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852639949346e0" y3="-1.102057841097e-1" z3="2.061230266132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.490286234309e0" y3="6.813142581145e-1" z3="1.980921070905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.552041193784e0" y3="2.159804747125e0" z3="9.571420456771e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826805418748e0" y3="2.902376532028e0" z3="5.641550724375e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228536829599e1" y3="-4.249109380101e-3" z3="-9.792906681504e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113585522827e1" y3="6.740265320121e-1" z3="1.328983461295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109517715546e1" y3="2.150953072615e0" z3="3.541493005636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219968745197e1" y3="2.813985578027e0" z3="1.580769506693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473834303217e1" y3="-8.150025346799e-3" z3="-5.145662289246e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350830301314e1" y3="7.081697488586e-1" z3="-5.255019134155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351889349294e1" y3="2.027321899028e0" z3="1.926360686375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479450654549e1" y3="2.815972434766e0" z3="1.219437889684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724518825887e1" y3="-1.306959946601e-1" z3="2.719458750366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.584098127620e1" y3="6.955881886879e-1" z3="2.481143918402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592042133279e1" y3="2.167638353077e0" z3="1.144072967456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719476410849e1" y3="2.895525100700e0" z3="5.581372660313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965308016846e1" y3="-5.532854029469e-3" z3="3.087892948441e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851377188956e1" y3="6.761594654757e-1" z3="1.508779218918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846996713546e1" y3="2.142241512515e0" z3="-1.837580592294e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.950940873570e1" y3="2.846092560029e0" z3="2.428089391800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.940840423436e-2" y3="4.284379557943e0" z3="3.294582051147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228816934805e0" y3="5.006912643020e0" z3="2.855805450359e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228146679108e0" y3="6.377137180926e0" z3="3.871294941107e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="5.180475331669e-4" y3="7.087417439400e0" z3="-2.699815102660e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451917814568e0" y3="4.256000085129e0" z3="5.516576581435e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227036590458e0" y3="4.963251446419e0" z3="8.444335553726e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221002172420e0" y3="6.377821644321e0" z3="-2.108833240189e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.381062410647e0" y3="7.051028293376e0" z3="9.732564507366e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.845477873852e0" y3="4.311007483066e0" z3="1.127632895599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679849108227e0" y3="4.958937320095e0" z3="-1.364795550144e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673672701838e0" y3="6.296123090258e0" z3="1.073232984633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991860998172e0" y3="7.047162138644e0" z3="1.344483288954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416492455587e0" y3="4.289084706315e0" z3="5.055778457124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138850701661e0" y3="5.013837362767e0" z3="3.663188699803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144980748794e0" y3="6.377101268082e0" z3="2.417980822679e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366808900729e0" y3="7.088121118301e0" z3="-2.462188311783e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822990274599e0" y3="4.254465754931e0" z3="-6.277287404481e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598377084812e0" y3="4.964459679266e0" z3="9.910161448426e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589367356248e0" y3="6.377873836134e0" z3="-1.453473545557e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.745847905957e0" y3="7.032819116896e0" z3="1.299343195005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221401926670e1" y3="4.302819777482e0" z3="1.046643610315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104484101454e1" y3="4.961025361331e0" z3="-1.029916647939e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106460165322e1" y3="6.300263779942e0" z3="9.247020284984e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234285159919e1" y3="7.053441525849e0" z3="6.828222638521e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480029923253e1" y3="4.293350935986e0" z3="8.314108689860e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350715909813e1" y3="5.029858521424e0" z3="7.071394532434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351312919672e1" y3="6.380804751316e0" z3="4.590410411705e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473768999047e1" y3="7.090486052937e0" z3="-4.039691537748e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719093358406e1" y3="4.252781889905e0" z3="3.122123712692e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597005412118e1" y3="4.964600794098e0" z3="-3.394642235023e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596512228347e1" y3="6.373522116422e0" z3="-7.792066634274e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.707458873803e1" y3="7.059825776437e0" z3="2.611360138834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958585093125e1" y3="4.314783046838e0" z3="1.400367940892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841258190780e1" y3="4.963805804573e0" z3="-5.219654159754e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846157100860e1" y3="6.267063843299e0" z3="2.547124329861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.973154237208e1" y3="7.065042285807e0" z3="1.680459977393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.730952368321e-2" y3="8.422672892541e0" z3="1.162527576964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.288406008848e0" y3="9.192323036610e0" z3="7.640891593511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.292138105149e0" y3="1.066792110637e1" z3="5.866667981734e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.048244219626e-2" y3="1.142006897800e1" z3="1.062592886814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.409725290182e0" y3="8.533973559287e0" z3="3.727736852947e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292565342397e0" y3="9.165132844774e0" z3="1.609915729738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.306064024289e0" y3="1.069843341837e1" z3="1.713384203049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460689358148e0" y3="1.134204986655e1" z3="-7.116926410076e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960750623752e0" y3="8.539945278016e0" z3="7.013149246297e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680180968547e0" y3="9.296185073600e0" z3="9.332138044058e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684260934250e0" y3="1.063633260870e1" z3="-1.130347438803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903279970477e0" y3="1.134665886702e1" z3="-2.060714046348e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378164716396e0" y3="8.419401587611e0" z3="1.304315950704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.077385224891e0" y3="9.181246386880e0" z3="1.292158003503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.063640552470e0" y3="1.069055032862e1" z3="1.361771190273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380873754797e0" y3="1.142123000917e1" z3="9.047067542529e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.757209218396e0" y3="8.549286529087e0" z3="1.166257896238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647529662819e0" y3="9.197935775077e0" z3="4.344144478885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655608318142e0" y3="1.067223101881e1" z3="5.850074237803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829108961841e0" y3="1.134439827395e1" z3="-1.225518389633e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232366290914e1" y3="8.533721943888e0" z3="2.810450202367e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106410093403e1" y3="9.301279099838e0" z3="1.137513072169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105315645712e1" y3="1.063747206725e1" z3="-2.064254626449e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227271922333e1" y3="1.134399267831e1" z3="-5.079750159413e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475079557875e1" y3="8.424715410401e0" z3="1.114227623750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345032496356e1" y3="9.151472872007e0" z3="1.401796096531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341001984177e1" y3="1.071553110611e1" z3="2.124305240422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476345594545e1" y3="1.142918982570e1" z3="1.305536344418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713758304381e1" y3="8.565388661100e0" z3="1.728284049213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600584345643e1" y3="9.193958619886e0" z3="3.607511977532e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602386786696e1" y3="1.066720394967e1" z3="4.742126927156e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719647758936e1" y3="1.134091962193e1" z3="-2.676448727152e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969655139997e1" y3="8.535240445639e0" z3="5.568827990473e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842530205966e1" y3="9.277646632282e0" z3="5.888716761110e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842437827611e1" y3="1.063562777361e1" z3="-3.341103391698e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964717401536e1" y3="1.134529856147e1" z3="-7.332045832559e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.188912449584e-4" y3="1.276450295092e1" z3="-2.646249841471e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233110150879e0" y3="1.347669949700e1" z3="-4.758931779457e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244946374396e0" y3="1.483163823207e1" z3="2.615432133414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.798938657913e-2" y3="1.556105948382e1" z3="3.142149488613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450683993254e0" y3="1.269522730509e1" z3="2.181408550835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.167064169917e0" y3="1.343428279660e1" z3="2.386883613282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.180241230161e0" y3="1.491251731693e1" z3="1.781271030898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452271289321e0" y3="1.567150119091e1" z3="3.138613207223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912791104507e0" y3="1.275999151032e1" z3="-2.244143826625e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.746975782693e0" y3="1.342833450710e1" z3="2.639880966213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.748328929196e0" y3="1.492307327086e1" z3="3.103696756338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.874996503699e0" y3="1.556938501632e1" z3="1.319979216617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363960687395e0" y3="1.276425592578e1" z3="-1.009924222662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139925785352e0" y3="1.347649956423e1" z3="6.330385892636e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139247385392e0" y3="1.484101785445e1" z3="1.003994806294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410455973319e0" y3="1.555551152706e1" z3="2.511348024696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816179091229e0" y3="1.269157572311e1" z3="2.557462000761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540884291571e0" y3="1.343840326713e1" z3="1.931411982037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536793401929e0" y3="1.491828880158e1" z3="2.436010008940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816633084858e0" y3="1.566754416168e1" z3="2.907730786525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228594746948e1" y3="1.275952381189e1" z3="-3.841580277331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111321865092e1" y3="1.342668165450e1" z3="2.925256897992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110848566760e1" y3="1.492519386296e1" z3="3.071069107175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224449046215e1" y3="1.555590925651e1" z3="2.472775251705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472992035187e1" y3="1.276473087716e1" z3="-5.081957254387e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350682754022e1" y3="1.347685928651e1" z3="3.030153105002e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351029713042e1" y3="1.483814457783e1" z3="1.342636785896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477266590771e1" y3="1.557585809787e1" z3="1.197804362752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719460003233e1" y3="1.269794008752e1" z3="2.469858754960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591200038506e1" y3="1.343145382829e1" z3="2.422839719204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590212289360e1" y3="1.492248816968e1" z3="2.960014357378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719540288892e1" y3="1.567381226873e1" z3="2.867529971007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965278946967e1" y3="1.275906542601e1" z3="-3.856024671506e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848243663077e1" y3="1.343295459587e1" z3="2.574213612156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849117210939e1" y3="1.492313418655e1" z3="3.033156270519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962363688348e1" y3="1.558336477249e1" z3="9.157757733524e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.204679250698e-2" y3="1.705816242881e1" z3="5.354323344933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254177378397e0" y3="1.778282141523e1" z3="4.057546149943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230802076013e0" y3="1.914504755519e1" z3="-3.047971776809e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.454506402494e-4" y3="1.985325589252e1" z3="1.403809928517e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451066630002e0" y3="1.701903718906e1" z3="-7.319435165596e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238142815020e0" y3="1.772992274651e1" z3="-1.180921865012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221789255960e0" y3="1.914093664650e1" z3="-2.649567578704e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449561260754e0" y3="1.984679548781e1" z3="-3.865449275025e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.839032472295e0" y3="1.703447102156e1" z3="3.794862147859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681427228157e0" y3="1.772836852721e1" z3="-3.368996432655e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684438048310e0" y3="1.914576647368e1" z3="-7.500323991184e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910622259694e0" y3="1.985032038518e1" z3="-1.086426514142e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.440036096646e0" y3="1.702911918508e1" z3="4.266962478787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124917109785e0" y3="1.781198084112e1" z3="5.909292536317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141492671842e0" y3="1.915283840774e1" z3="-1.263209564877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367989724187e0" y3="1.984985137405e1" z3="-3.522087137792e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824972756747e0" y3="1.701770666462e1" z3="-6.142382408488e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601068644554e0" y3="1.773228457112e1" z3="-9.287442704788e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593912019501e0" y3="1.914304702044e1" z3="-1.171245219708e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817916761982e0" y3="1.984757607105e1" z3="-2.770175852730e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221297994808e1" y3="1.703269554389e1" z3="4.364341755152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104474046456e1" y3="1.773305850034e1" z3="-9.524236027434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105623230971e1" y3="1.914383838778e1" z3="-6.366043022531e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228015192095e1" y3="1.985075980710e1" z3="-9.503542322915e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480230452310e1" y3="1.703825637929e1" z3="3.458333358248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353352038587e1" y3="1.779430309620e1" z3="4.906683797657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350566265919e1" y3="1.915197699199e1" z3="-9.692465020742e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473950197120e1" y3="1.984854251154e1" z3="-2.054058123904e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719212372832e1" y3="1.701768803841e1" z3="-6.839138151154e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596675678587e1" y3="1.772597058397e1" z3="-2.083174556208e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596274126465e1" y3="1.914445890740e1" z3="-8.199572566151e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718574903287e1" y3="1.984853347116e1" z3="-7.499157885299e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960887793704e1" y3="1.703752033120e1" z3="1.768626372691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842636886173e1" y3="1.772352622389e1" z3="2.549430226407e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604770165e1" y3="1.914753346999e1" z3="4.812088240912e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964817144079e1" y3="1.985051620791e1" z3="-1.164409453602e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.527721039648e-1" y3="1.637494795747e1" z3="-7.372472644720e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.195895925502e0" y3="1.652773536557e1" z3="-5.918441583319e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.339530090726e1" y3="1.649317884781e1" z3="-6.251920994846e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.460333241483e0" y3="1.422335856582e1" z3="-4.489922215899e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.899384711013e0" y3="1.420237134855e1" z3="-4.678534566268e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.717735659742e1" y3="1.421329995019e1" z3="-4.490083088967e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.363502228648e-1" y3="9.909214156057e0" z3="-1.659040456879e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.277349896361e0" y3="9.872509062053e0" z3="-1.668655947192e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.457528691217e1" y3="9.944429610163e0" z3="-1.590890286777e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.724271808905e0" y3="7.783950039815e0" z3="-1.634046305319e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096519754310e1" y3="7.826464496766e0" z3="-1.551819172039e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.831749753918e1" y3="7.644690305208e0" z3="-2.139992995260e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.331445731707e0" y3="3.324840965314e0" z3="-2.255638719055e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.072690617909e0" y3="3.350544391368e0" z3="-2.144599134398e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349292242051e1" y3="3.440361492046e0" z3="-1.832162926359e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.349969382835e0" y3="1.306911441434e0" z3="-1.955316633693e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.756101090402e0" y3="1.308059544340e0" z3="-1.926721419158e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709276368879e1" y3="1.251287785161e0" z3="-2.131952157382e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0013,-.0065,-.0043;-1.239,.7145,-.0072;-1.1586,1.9652,.0306;.0645,2.8152,.014;2.4896,-.1075,.0213;1.1067,.6699,.0241;1.1831,2.1679,.0125;2.4604,2.9017,.0059;4.9145,-.0047,.0009;3.7611,.6771,.0109;3.7273,2.1438,-.0001;4.7995,2.8353,.0216;7.3682,-.0047,-.0021;6.1337,.7095,-.0084;6.1848,1.9854,.029;7.4321,2.818,.0152;9.8526,-.1102,.0206;8.4903,.6813,.0198;8.552,2.1598,.0096;9.8268,2.9024,.0056;12.2854,-.0042,-.0001;11.1359,.674,.0133;11.0952,2.151,.0035;12.1997,2.814,.0158;14.7383,-.0082,-.0051;13.5083,.7082,-.0053;13.5189,2.0273,.0193;14.7945,2.816,.0122;17.2452,-.1307,.0272;15.841,.6956,.0248;15.9204,2.1676,.0114;17.1948,2.8955,.0056;19.6531,-.0055,.0003;18.5138,.6762,.0151;18.47,2.1422,-.0018;19.5094,2.8461,.0243;.0394,4.2844,.0033;-1.2288,5.0069,.0029;-1.2281,6.3771,.0004;.0005,7.0874,-.0027;2.4519,4.256,.0006;1.227,4.9633,.0008;1.221,6.3778,-.0002;2.3811,7.051,.0097;4.8455,4.311,.0113;3.6798,4.9589,-.0014;3.6737,6.2961,.0107;4.9919,7.0472,.0134;7.4165,4.2891,.0051;6.1389,5.0138,.0037;6.145,6.3771,.0002;7.3668,7.0881,-.0025;9.823,4.2545,-.0001;8.5984,4.9645,.001;8.5894,6.3779,-.0015;9.7458,7.0328,.013;12.214,4.3028,.0105;11.0448,4.961,-.001;11.0646,6.3003,.0092;12.3429,7.0534,.0068;14.8003,4.2934,.0083;13.5072,5.0299,.0071;13.5131,6.3808,.0005;14.7377,7.0905,-.0004;17.1909,4.2528,0;15.9701,4.9646,-.0003;15.9651,6.3735,-.0078;17.0746,7.0598,.0261;19.5859,4.3148,.014;18.4126,4.9638,-.0052;18.4616,6.2671,.0255;19.7315,7.065,.0168;-.0173,8.4227,.0116;-1.2884,9.1923,.0076;-1.2921,10.6679,.0059;-.0205,11.4201,.0106;2.4097,8.534,.0037;1.2926,9.1651,.0161;1.3061,10.6984,.0171;2.4607,11.342,-.0071;4.9608,8.5399,.007;3.6802,9.2962,.0093;3.6843,10.6363,-.0011;4.9033,11.3467,-.0021;7.3782,8.4194,.013;6.0774,9.1812,.0129;6.0636,10.6906,.0136;7.3809,11.4212,.009;9.7572,8.5493,.0117;8.6475,9.1979,.0043;8.6556,10.6722,.0059;9.8291,11.3444,-.0012;12.3237,8.5337,.0028;11.0641,9.3013,.0114;11.0532,10.6375,-.0021;12.2727,11.344,-.0051;14.7508,8.4247,.0111;13.4503,9.1515,.014;13.41,10.7155,.0212;14.7635,11.4292,.0131;17.1376,8.5654,.0173;16.0058,9.194,.0036;16.0239,10.6672,.0047;17.1965,11.3409,-.0027;19.6966,8.5352,.0056;18.4253,9.2776,.0059;18.4244,10.6356,0;19.6472,11.3453,-.0007;-.0003,12.7645,-.0026;-1.2331,13.4767,-.0005;-1.2449,14.8316,.0262;.018,15.5611,.0314;2.4507,12.6952,.0218;1.1671,13.4343,.0239;1.1802,14.9125,.0178;2.4523,15.6715,.0314;4.9128,12.76,-.0022;3.747,13.4283,.0264;3.7483,14.9231,.031;4.875,15.5694,.0132;7.364,12.7643,-.001;6.1399,13.4765,.0006;6.1392,14.841,.01;7.4105,15.5555,.0251;9.8162,12.6916,.0256;8.5409,13.4384,.0193;8.5368,14.9183,.0244;9.8166,15.6675,.0291;12.2859,12.7595,-.0038;11.1132,13.4267,.0293;11.1085,14.9252,.0307;12.2445,15.5559,.0247;14.7299,12.7647,-.0051;13.5068,13.4769,.0003;13.5103,14.8381,.0134;14.7727,15.5759,.012;17.1946,12.6979,.0247;15.912,13.4315,.0242;15.9021,14.9225,.0296;17.1954,15.6738,.0287;19.6528,12.7591,-.0039;18.4824,13.433,.0257;18.4912,14.9231,.0303;19.6236,15.5834,.0092;.042,17.0582,.0535;-1.2542,17.7828,.0406;-1.2308,19.145,-.003;-.0007,19.8533,.0001;2.4511,17.019,-.0073;1.2381,17.7299,-.0118;1.2218,19.1409,-.0003;2.4496,19.8468,-.0039;4.839,17.0345,.0379;3.6814,17.7284,-.0034;3.6844,19.1458,-.0008;4.9106,19.8503,-.0001;7.44,17.0291,.0427;6.1249,17.812,.0591;6.1415,19.1528,-.0126;7.368,19.8499,-.0004;9.825,17.0177,-.0061;8.6011,17.7323,-.0093;8.5939,19.143,-.0012;9.8179,19.8476,-.0028;12.213,17.0327,.0436;11.0447,17.7331,-.0095;11.0562,19.1438,-.0006;12.2802,19.8508,-.001;14.8023,17.0383,.0346;13.5335,17.7943,.0491;13.5057,19.152,-.0097;14.7395,19.8485,-.0002;17.1921,17.0177,-.0068;15.9668,17.726,-.0021;15.9627,19.1445,-.0008;17.1857,19.8485,-.0075;19.6089,17.0375,.0177;18.4264,17.7235,.0025;18.426,19.1475,.0005;19.6482,19.8505,-.0012;-.9528,16.3749,-.7372;6.1959,16.5277,-.5918;13.3953,16.4932,-.6252;2.4603,14.2234,-.449;9.8994,14.2024,-.4679;17.1774,14.2133,-.449;.1364,9.9092,-.1659;7.2773,9.8725,-.1669;14.5753,9.9444,-.1591;3.7243,7.784,-.1634;10.9652,7.8265,-.1552;18.3175,7.6447,-.214;-1.3314,3.3248,-.2256;6.0727,3.3505,-.2145;13.4929,3.4404,-.1832;2.35,1.3069,-.1955;9.7561,1.3081,-.1927;17.0928,1.2513,-.2132;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="5">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.321747857309e-3" y3="-6.452192972455e-3" z3="-4.268649986264e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239029304922e0" y3="7.145249324967e-1" z3="-7.229434603989e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158596296714e0" y3="1.965166279769e0" z3="3.063901300617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.445365274886e-2" y3="2.815164600243e0" z3="1.398595394158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489626844476e0" y3="-1.074525549428e-1" z3="2.130714218978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106717783139e0" y3="6.699362380731e-1" z3="2.407305882125e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.183080077351e0" y3="2.167944550365e0" z3="1.247414416830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460449159264e0" y3="2.901712659116e0" z3="5.879323077051e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914548406947e0" y3="-4.719528703143e-3" z3="8.927097330758e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.761068828312e0" y3="6.770964590342e-1" z3="1.093173422738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727326330398e0" y3="2.143830530916e0" z3="-1.002385238764e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.799504715834e0" y3="2.835295191517e0" z3="2.160125257171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368240589962e0" y3="-4.670396637997e-3" z3="-2.101697766214e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133664929809e0" y3="7.095244651137e-1" z3="-8.364986759878e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184773527291e0" y3="1.985444522037e0" z3="2.897142864690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432091461635e0" y3="2.817985564840e0" z3="1.517801449982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852639949346e0" y3="-1.102057841097e-1" z3="2.061230266132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.490286234309e0" y3="6.813142581145e-1" z3="1.980921070905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.552041193784e0" y3="2.159804747125e0" z3="9.571420456771e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826805418748e0" y3="2.902376532028e0" z3="5.641550724375e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228536829599e1" y3="-4.249109380101e-3" z3="-9.792906681504e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113585522827e1" y3="6.740265320121e-1" z3="1.328983461295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109517715546e1" y3="2.150953072615e0" z3="3.541493005636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219968745197e1" y3="2.813985578027e0" z3="1.580769506693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473834303217e1" y3="-8.150025346799e-3" z3="-5.145662289246e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350830301314e1" y3="7.081697488586e-1" z3="-5.255019134155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351889349294e1" y3="2.027321899028e0" z3="1.926360686375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479450654549e1" y3="2.815972434766e0" z3="1.219437889684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724518825887e1" y3="-1.306959946601e-1" z3="2.719458750366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.584098127620e1" y3="6.955881886879e-1" z3="2.481143918402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592042133279e1" y3="2.167638353077e0" z3="1.144072967456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719476410849e1" y3="2.895525100700e0" z3="5.581372660313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965308016846e1" y3="-5.532854029469e-3" z3="3.087892948441e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851377188956e1" y3="6.761594654757e-1" z3="1.508779218918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846996713546e1" y3="2.142241512515e0" z3="-1.837580592294e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.950940873570e1" y3="2.846092560029e0" z3="2.428089391800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.940840423436e-2" y3="4.284379557943e0" z3="3.294582051147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228816934805e0" y3="5.006912643020e0" z3="2.855805450359e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228146679108e0" y3="6.377137180926e0" z3="3.871294941107e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="5.180475331669e-4" y3="7.087417439400e0" z3="-2.699815102660e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451917814568e0" y3="4.256000085129e0" z3="5.516576581435e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227036590458e0" y3="4.963251446419e0" z3="8.444335553726e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221002172420e0" y3="6.377821644321e0" z3="-2.108833240189e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.381062410647e0" y3="7.051028293376e0" z3="9.732564507366e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.845477873852e0" y3="4.311007483066e0" z3="1.127632895599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679849108227e0" y3="4.958937320095e0" z3="-1.364795550144e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673672701838e0" y3="6.296123090258e0" z3="1.073232984633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991860998172e0" y3="7.047162138644e0" z3="1.344483288954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416492455587e0" y3="4.289084706315e0" z3="5.055778457124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138850701661e0" y3="5.013837362767e0" z3="3.663188699803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144980748794e0" y3="6.377101268082e0" z3="2.417980822679e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366808900729e0" y3="7.088121118301e0" z3="-2.462188311783e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822990274599e0" y3="4.254465754931e0" z3="-6.277287404481e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598377084812e0" y3="4.964459679266e0" z3="9.910161448426e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589367356248e0" y3="6.377873836134e0" z3="-1.453473545557e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.745847905957e0" y3="7.032819116896e0" z3="1.299343195005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221401926670e1" y3="4.302819777482e0" z3="1.046643610315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104484101454e1" y3="4.961025361331e0" z3="-1.029916647939e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106460165322e1" y3="6.300263779942e0" z3="9.247020284984e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234285159919e1" y3="7.053441525849e0" z3="6.828222638521e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480029923253e1" y3="4.293350935986e0" z3="8.314108689860e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350715909813e1" y3="5.029858521424e0" z3="7.071394532434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351312919672e1" y3="6.380804751316e0" z3="4.590410411705e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473768999047e1" y3="7.090486052937e0" z3="-4.039691537748e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719093358406e1" y3="4.252781889905e0" z3="3.122123712692e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597005412118e1" y3="4.964600794098e0" z3="-3.394642235023e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596512228347e1" y3="6.373522116422e0" z3="-7.792066634274e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.707458873803e1" y3="7.059825776437e0" z3="2.611360138834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958585093125e1" y3="4.314783046838e0" z3="1.400367940892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841258190780e1" y3="4.963805804573e0" z3="-5.219654159754e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846157100860e1" y3="6.267063843299e0" z3="2.547124329861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.973154237208e1" y3="7.065042285807e0" z3="1.680459977393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.730952368321e-2" y3="8.422672892541e0" z3="1.162527576964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.288406008848e0" y3="9.192323036610e0" z3="7.640891593511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.292138105149e0" y3="1.066792110637e1" z3="5.866667981734e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.048244219626e-2" y3="1.142006897800e1" z3="1.062592886814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.409725290182e0" y3="8.533973559287e0" z3="3.727736852947e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292565342397e0" y3="9.165132844774e0" z3="1.609915729738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.306064024289e0" y3="1.069843341837e1" z3="1.713384203049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460689358148e0" y3="1.134204986655e1" z3="-7.116926410076e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960750623752e0" y3="8.539945278016e0" z3="7.013149246297e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680180968547e0" y3="9.296185073600e0" z3="9.332138044058e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684260934250e0" y3="1.063633260870e1" z3="-1.130347438803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903279970477e0" y3="1.134665886702e1" z3="-2.060714046348e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378164716396e0" y3="8.419401587611e0" z3="1.304315950704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.077385224891e0" y3="9.181246386880e0" z3="1.292158003503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.063640552470e0" y3="1.069055032862e1" z3="1.361771190273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380873754797e0" y3="1.142123000917e1" z3="9.047067542529e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.757209218396e0" y3="8.549286529087e0" z3="1.166257896238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647529662819e0" y3="9.197935775077e0" z3="4.344144478885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655608318142e0" y3="1.067223101881e1" z3="5.850074237803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829108961841e0" y3="1.134439827395e1" z3="-1.225518389633e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232366290914e1" y3="8.533721943888e0" z3="2.810450202367e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106410093403e1" y3="9.301279099838e0" z3="1.137513072169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105315645712e1" y3="1.063747206725e1" z3="-2.064254626449e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227271922333e1" y3="1.134399267831e1" z3="-5.079750159413e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475079557875e1" y3="8.424715410401e0" z3="1.114227623750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345032496356e1" y3="9.151472872007e0" z3="1.401796096531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341001984177e1" y3="1.071553110611e1" z3="2.124305240422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476345594545e1" y3="1.142918982570e1" z3="1.305536344418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713758304381e1" y3="8.565388661100e0" z3="1.728284049213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600584345643e1" y3="9.193958619886e0" z3="3.607511977532e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602386786696e1" y3="1.066720394967e1" z3="4.742126927156e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719647758936e1" y3="1.134091962193e1" z3="-2.676448727152e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969655139997e1" y3="8.535240445639e0" z3="5.568827990473e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842530205966e1" y3="9.277646632282e0" z3="5.888716761110e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842437827611e1" y3="1.063562777361e1" z3="-3.341103391698e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964717401536e1" y3="1.134529856147e1" z3="-7.332045832559e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.188912449584e-4" y3="1.276450295092e1" z3="-2.646249841471e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233110150879e0" y3="1.347669949700e1" z3="-4.758931779457e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244946374396e0" y3="1.483163823207e1" z3="2.615432133414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.798938657913e-2" y3="1.556105948382e1" z3="3.142149488613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450683993254e0" y3="1.269522730509e1" z3="2.181408550835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.167064169917e0" y3="1.343428279660e1" z3="2.386883613282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.180241230161e0" y3="1.491251731693e1" z3="1.781271030898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452271289321e0" y3="1.567150119091e1" z3="3.138613207223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912791104507e0" y3="1.275999151032e1" z3="-2.244143826625e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.746975782693e0" y3="1.342833450710e1" z3="2.639880966213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.748328929196e0" y3="1.492307327086e1" z3="3.103696756338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.874996503699e0" y3="1.556938501632e1" z3="1.319979216617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363960687395e0" y3="1.276425592578e1" z3="-1.009924222662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139925785352e0" y3="1.347649956423e1" z3="6.330385892636e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139247385392e0" y3="1.484101785445e1" z3="1.003994806294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410455973319e0" y3="1.555551152706e1" z3="2.511348024696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816179091229e0" y3="1.269157572311e1" z3="2.557462000761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540884291571e0" y3="1.343840326713e1" z3="1.931411982037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536793401929e0" y3="1.491828880158e1" z3="2.436010008940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816633084858e0" y3="1.566754416168e1" z3="2.907730786525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228594746948e1" y3="1.275952381189e1" z3="-3.841580277331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111321865092e1" y3="1.342668165450e1" z3="2.925256897992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110848566760e1" y3="1.492519386296e1" z3="3.071069107175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224449046215e1" y3="1.555590925651e1" z3="2.472775251705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472992035187e1" y3="1.276473087716e1" z3="-5.081957254387e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350682754022e1" y3="1.347685928651e1" z3="3.030153105002e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351029713042e1" y3="1.483814457783e1" z3="1.342636785896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477266590771e1" y3="1.557585809787e1" z3="1.197804362752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719460003233e1" y3="1.269794008752e1" z3="2.469858754960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591200038506e1" y3="1.343145382829e1" z3="2.422839719204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590212289360e1" y3="1.492248816968e1" z3="2.960014357378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719540288892e1" y3="1.567381226873e1" z3="2.867529971007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965278946967e1" y3="1.275906542601e1" z3="-3.856024671506e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848243663077e1" y3="1.343295459587e1" z3="2.574213612156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849117210939e1" y3="1.492313418655e1" z3="3.033156270519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962363688348e1" y3="1.558336477249e1" z3="9.157757733524e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.204679250698e-2" y3="1.705816242881e1" z3="5.354323344933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254177378397e0" y3="1.778282141523e1" z3="4.057546149943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230802076013e0" y3="1.914504755519e1" z3="-3.047971776809e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.454506402494e-4" y3="1.985325589252e1" z3="1.403809928517e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451066630002e0" y3="1.701903718906e1" z3="-7.319435165596e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238142815020e0" y3="1.772992274651e1" z3="-1.180921865012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221789255960e0" y3="1.914093664650e1" z3="-2.649567578704e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449561260754e0" y3="1.984679548781e1" z3="-3.865449275025e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.839032472295e0" y3="1.703447102156e1" z3="3.794862147859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681427228157e0" y3="1.772836852721e1" z3="-3.368996432655e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684438048310e0" y3="1.914576647368e1" z3="-7.500323991184e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910622259694e0" y3="1.985032038518e1" z3="-1.086426514142e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.440036096646e0" y3="1.702911918508e1" z3="4.266962478787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124917109785e0" y3="1.781198084112e1" z3="5.909292536317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141492671842e0" y3="1.915283840774e1" z3="-1.263209564877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367989724187e0" y3="1.984985137405e1" z3="-3.522087137792e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824972756747e0" y3="1.701770666462e1" z3="-6.142382408488e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601068644554e0" y3="1.773228457112e1" z3="-9.287442704788e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593912019501e0" y3="1.914304702044e1" z3="-1.171245219708e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817916761982e0" y3="1.984757607105e1" z3="-2.770175852730e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221297994808e1" y3="1.703269554389e1" z3="4.364341755152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104474046456e1" y3="1.773305850034e1" z3="-9.524236027434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105623230971e1" y3="1.914383838778e1" z3="-6.366043022531e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228015192095e1" y3="1.985075980710e1" z3="-9.503542322915e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480230452310e1" y3="1.703825637929e1" z3="3.458333358248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353352038587e1" y3="1.779430309620e1" z3="4.906683797657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350566265919e1" y3="1.915197699199e1" z3="-9.692465020742e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473950197120e1" y3="1.984854251154e1" z3="-2.054058123904e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719212372832e1" y3="1.701768803841e1" z3="-6.839138151154e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596675678587e1" y3="1.772597058397e1" z3="-2.083174556208e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596274126465e1" y3="1.914445890740e1" z3="-8.199572566151e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718574903287e1" y3="1.984853347116e1" z3="-7.499157885299e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960887793704e1" y3="1.703752033120e1" z3="1.768626372691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842636886173e1" y3="1.772352622389e1" z3="2.549430226407e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604770165e1" y3="1.914753346999e1" z3="4.812088240912e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964817144079e1" y3="1.985051620791e1" z3="-1.164409453602e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.527721039648e-1" y3="1.637494795747e1" z3="-7.372472644720e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.195895925502e0" y3="1.652773536557e1" z3="-5.918441583319e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.339530090726e1" y3="1.649317884781e1" z3="-6.251920994846e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.460333241483e0" y3="1.422335856582e1" z3="-4.489922215899e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.899384711013e0" y3="1.420237134855e1" z3="-4.678534566268e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.717735659742e1" y3="1.421329995019e1" z3="-4.490083088967e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.363502228648e-1" y3="9.909214156057e0" z3="-1.659040456879e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.277349896361e0" y3="9.872509062053e0" z3="-1.668655947192e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.457528691217e1" y3="9.944429610163e0" z3="-1.590890286777e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.724271808905e0" y3="7.783950039815e0" z3="-1.634046305319e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096519754310e1" y3="7.826464496766e0" z3="-1.551819172039e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.831749753918e1" y3="7.644690305208e0" z3="-2.139992995260e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.331445731707e0" y3="3.324840965314e0" z3="-2.255638719055e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.072690617909e0" y3="3.350544391368e0" z3="-2.144599134398e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349292242051e1" y3="3.440361492046e0" z3="-1.832162926359e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.349969382835e0" y3="1.306911441434e0" z3="-1.955316633693e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.756101090402e0" y3="1.308059544340e0" z3="-1.926721419158e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709276368879e1" y3="1.251287785161e0" z3="-2.131952157382e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0013,-.0065,-.0043;-1.239,.7145,-.0072;-1.1586,1.9652,.0306;.0645,2.8152,.014;2.4896,-.1075,.0213;1.1067,.6699,.0241;1.1831,2.1679,.0125;2.4604,2.9017,.0059;4.9145,-.0047,.0009;3.7611,.6771,.0109;3.7273,2.1438,-.0001;4.7995,2.8353,.0216;7.3682,-.0047,-.0021;6.1337,.7095,-.0084;6.1848,1.9854,.029;7.4321,2.818,.0152;9.8526,-.1102,.0206;8.4903,.6813,.0198;8.552,2.1598,.0096;9.8268,2.9024,.0056;12.2854,-.0042,-.0001;11.1359,.674,.0133;11.0952,2.151,.0035;12.1997,2.814,.0158;14.7383,-.0082,-.0051;13.5083,.7082,-.0053;13.5189,2.0273,.0193;14.7945,2.816,.0122;17.2452,-.1307,.0272;15.841,.6956,.0248;15.9204,2.1676,.0114;17.1948,2.8955,.0056;19.6531,-.0055,.0003;18.5138,.6762,.0151;18.47,2.1422,-.0018;19.5094,2.8461,.0243;.0394,4.2844,.0033;-1.2288,5.0069,.0029;-1.2281,6.3771,.0004;.0005,7.0874,-.0027;2.4519,4.256,.0006;1.227,4.9633,.0008;1.221,6.3778,-.0002;2.3811,7.051,.0097;4.8455,4.311,.0113;3.6798,4.9589,-.0014;3.6737,6.2961,.0107;4.9919,7.0472,.0134;7.4165,4.2891,.0051;6.1389,5.0138,.0037;6.145,6.3771,.0002;7.3668,7.0881,-.0025;9.823,4.2545,-.0001;8.5984,4.9645,.001;8.5894,6.3779,-.0015;9.7458,7.0328,.013;12.214,4.3028,.0105;11.0448,4.961,-.001;11.0646,6.3003,.0092;12.3429,7.0534,.0068;14.8003,4.2934,.0083;13.5072,5.0299,.0071;13.5131,6.3808,.0005;14.7377,7.0905,-.0004;17.1909,4.2528,0;15.9701,4.9646,-.0003;15.9651,6.3735,-.0078;17.0746,7.0598,.0261;19.5859,4.3148,.014;18.4126,4.9638,-.0052;18.4616,6.2671,.0255;19.7315,7.065,.0168;-.0173,8.4227,.0116;-1.2884,9.1923,.0076;-1.2921,10.6679,.0059;-.0205,11.4201,.0106;2.4097,8.534,.0037;1.2926,9.1651,.0161;1.3061,10.6984,.0171;2.4607,11.342,-.0071;4.9608,8.5399,.007;3.6802,9.2962,.0093;3.6843,10.6363,-.0011;4.9033,11.3467,-.0021;7.3782,8.4194,.013;6.0774,9.1812,.0129;6.0636,10.6906,.0136;7.3809,11.4212,.009;9.7572,8.5493,.0117;8.6475,9.1979,.0043;8.6556,10.6722,.0059;9.8291,11.3444,-.0012;12.3237,8.5337,.0028;11.0641,9.3013,.0114;11.0532,10.6375,-.0021;12.2727,11.344,-.0051;14.7508,8.4247,.0111;13.4503,9.1515,.014;13.41,10.7155,.0212;14.7635,11.4292,.0131;17.1376,8.5654,.0173;16.0058,9.194,.0036;16.0239,10.6672,.0047;17.1965,11.3409,-.0027;19.6966,8.5352,.0056;18.4253,9.2776,.0059;18.4244,10.6356,0;19.6472,11.3453,-.0007;-.0003,12.7645,-.0026;-1.2331,13.4767,-.0005;-1.2449,14.8316,.0262;.018,15.5611,.0314;2.4507,12.6952,.0218;1.1671,13.4343,.0239;1.1802,14.9125,.0178;2.4523,15.6715,.0314;4.9128,12.76,-.0022;3.747,13.4283,.0264;3.7483,14.9231,.031;4.875,15.5694,.0132;7.364,12.7643,-.001;6.1399,13.4765,.0006;6.1392,14.841,.01;7.4105,15.5555,.0251;9.8162,12.6916,.0256;8.5409,13.4384,.0193;8.5368,14.9183,.0244;9.8166,15.6675,.0291;12.2859,12.7595,-.0038;11.1132,13.4267,.0293;11.1085,14.9252,.0307;12.2445,15.5559,.0247;14.7299,12.7647,-.0051;13.5068,13.4769,.0003;13.5103,14.8381,.0134;14.7727,15.5759,.012;17.1946,12.6979,.0247;15.912,13.4315,.0242;15.9021,14.9225,.0296;17.1954,15.6738,.0287;19.6528,12.7591,-.0039;18.4824,13.433,.0257;18.4912,14.9231,.0303;19.6236,15.5834,.0092;.042,17.0582,.0535;-1.2542,17.7828,.0406;-1.2308,19.145,-.003;-.0007,19.8533,.0001;2.4511,17.019,-.0073;1.2381,17.7299,-.0118;1.2218,19.1409,-.0003;2.4496,19.8468,-.0039;4.839,17.0345,.0379;3.6814,17.7284,-.0034;3.6844,19.1458,-.0008;4.9106,19.8503,-.0001;7.44,17.0291,.0427;6.1249,17.812,.0591;6.1415,19.1528,-.0126;7.368,19.8499,-.0004;9.825,17.0177,-.0061;8.6011,17.7323,-.0093;8.5939,19.143,-.0012;9.8179,19.8476,-.0028;12.213,17.0327,.0436;11.0447,17.7331,-.0095;11.0562,19.1438,-.0006;12.2802,19.8508,-.001;14.8023,17.0383,.0346;13.5335,17.7943,.0491;13.5057,19.152,-.0097;14.7395,19.8485,-.0002;17.1921,17.0177,-.0068;15.9668,17.726,-.0021;15.9627,19.1445,-.0008;17.1857,19.8485,-.0075;19.6089,17.0375,.0177;18.4264,17.7235,.0025;18.426,19.1475,.0005;19.6482,19.8505,-.0012;-.9528,16.3749,-.7372;6.1959,16.5277,-.5918;13.3953,16.4932,-.6252;2.4603,14.2234,-.449;9.8994,14.2024,-.4679;17.1774,14.2133,-.449;.1364,9.9092,-.1659;7.2773,9.8725,-.1669;14.5753,9.9444,-.1591;3.7243,7.784,-.1634;10.9652,7.8265,-.1552;18.3175,7.6447,-.214;-1.3314,3.3248,-.2256;6.0727,3.3505,-.2145;13.4929,3.4404,-.1832;2.35,1.3069,-.1955;9.7561,1.3081,-.1927;17.0928,1.2513,-.2132;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.5375256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35509.8108831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7161209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35570.5690885</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35521.9444905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6611992</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2242447</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35512.0658653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6635692</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2344990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35515.8920692</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6210577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2375732</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35517.6603271</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6102198</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2061034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35519.5215735</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6170787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2052191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35522.3094920</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6272978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1940841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.3751943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6300359</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1941571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.6795360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6357192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1989992</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.7927896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6318624</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1885638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.5524842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6362310</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1692650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35522.9957219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6397932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1699922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.0875041</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6348523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1650793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.0560394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6346304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1634210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.2406045</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1778200</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35524.4316733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6312966</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1763209</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1144190</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6328711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1746278</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2301110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6329221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1744913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2571630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6335055</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1750097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2646019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6336763</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1743460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2660236</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6337848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1746376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2874029</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6339752</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1746618</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2854638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6339216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1748690</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2910967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6339535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1748211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2954310</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338911</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1748538</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2976697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1750090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2998321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1748708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2998121</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1750146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.3003592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338453</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1749989</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.3012349</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338389</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.1749839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.3014745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6338392</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.178561</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.554729848047e0 -3.244320070903e0 -1.124728043382e0 -8.615316452778e-1 -6.741020043867e0 -1.028978732007e0 6.100707596736e0 4.465228897236e0 2.260067650116e0 1.824057588527e0 -2.075980671912e-1 2.289994868913e0 1.773379871901e0 -1.763915599906e0 3.412935634032e0 -4.128714756548e-1 -2.406235033137e-1 3.704228164904e0 5.518842183920e-1 9.798853879763e-1 2.820838654747e0 6.477749092376e-1 3.791088418794e0 1.467645301970e0 2.071501853773e0 -2.149540042653e0 -4.658685864680e-1 3.107006004647e0 -2.294760725894e0 2.149744450915e0 -7.038164245917e-1 -1.416494397732e0 8.107029513395e-1 -3.007786561406e-2 5.469491846606e0 2.637769250360e0 -2.673297343203e0 -2.488152564960e0 -7.220003132071e-1 -5.822936928346e-1 -5.347717755512e0 -1.213920852335e0 3.941896396836e0 1.143648420835e0 3.294246360853e0 1.236978927772e0 2.476711730506e-1 2.452450661456e0 1.903780295358e0 -1.780277465446e0 3.315247134853e0 -2.049633405066e0 
-9.741469106680e-1 3.235772122604e0 2.015833830013e-1 8.947402427784e-1 2.229463450665e0 4.045399045321e-1 3.560629578790e0 1.363858980593e0 2.674483174820e0 -1.924463351576e0 -4.553915273998e-1 2.853750918844e0 -2.351885029503e0 2.428039311459e0 -7.579756907099e-1 -4.369861279151e-1 1.058120919975e0 -7.139705340018e-1 1.478631485891e0 2.674949202606e0 -2.840225096454e0 -2.812125491525e0 -1.095476228113e0 -1.095148356749e-1 -3.288264650157e0 -1.018733616241e0 1.796478372014e-1 -2.943526300519e0 3.458740960801e0 8.815804102528e-2 8.131019800677e-1 2.206364295693e0 4.737041753207e0 1.453995799809e0 3.125123496782e0 -1.910407030124e0 2.267500994736e0 3.215977012960e0 -7.451165844546e-2 1.257052497348e0 2.316807161965e0 7.886900852886e-2 3.589494679632e0 1.404230918577e0 2.467984274485e0 -2.050282016666e0 -3.723493822894e-1 3.767318793270e0 -2.768536080507e0 2.430078351174e0 -1.697716584525e0 -2.647430061054e0 6.161482606282e-1 1.036155450425e0 8.811189789067e0 2.230954442058e0 2.208752629915e0 2.217876057652e0 
1.080528058030e0 -4.571468913633e-2 1.804387514365e0 1.105298669913e0 2.526512034345e0 1.962416887764e-1 -3.643684338832e-1 7.576895976885e-2 -2.494609982984e0 -6.850069383185e-1 -6.545167632019e-1 1.498966833348e0 -2.433750006852e-1 1.248312068975e0 7.490959121088e-1 -5.091904177660e-2 -1.997554863780e0 -1.446449255563e0 -2.043250972655e-1 -2.893310779554e0 -2.833406295629e0 2.118943669116e0 -2.471196049775e0 3.036570222941e0 2.435020707236e0 -2.696811492002e0 -8.895812878686e-1 -7.777022341491e-1 -6.549186757760e-1 -2.368575649041e0 2.207015809247e0 2.451754876462e0 -2.587434524036e0 2.524532426673e0 2.487541060478e0 2.422016717137e0 1.320819454230e0 -2.997440961540e-1 1.687469592270e0 1.243235052247e0 2.355636603321e0 1.371821256716e-1 -3.915758592802e-1 2.875834133654e-1 -2.298410277680e0 -8.092546547545e-1 -6.525531442146e-1 1.664414481787e0 -2.481931106329e-1 1.310301621140e0 6.033799995421e-1 -6.335053458523e-2 -2.474813706608e0 -1.698213397136e0 -5.866657533553e-1 -2.208349179544e0 -3.038843573474e0 
2.635476308260e0 -1.967357451208e0 2.596370767696e0 1.926630078087e0 -2.474041750692e0 -1.384938347196e0 -5.259812768337e-1 5.854584837815e-1 -2.612513002406e0 2.190401320043e0 1.885688949571e0 -2.385826180326e0 1.527368854860e0 2.425785830078e0 2.905487294034e0 1.806012381120e0 -4.404076417068e-1 2.220443244197e0 1.603518097567e0 2.208628627529e0 1.174955691992e0 -3.121207881973e-1 2.636857330778e-1 -2.329218402799e0 -3.100264544116e-1 -5.447423382603e-1 9.368863343842e-1 -1.925195662787e-1 1.839902875196e0 5.984908477611e-1 -3.585036779788e-1 -3.070082463991e0 -2.535935347888e0 -1.236683315485e0 -1.720096260103e0 2.720745649783e0 3.650018132412e0 -3.185909660502e0 2.990775483203e0 2.610551926588e0 -3.258555635127e0 -1.899719782287e0 -1.306858643210e0 3.628581703878e0 4.767308356212e-1 3.305538249572e0 3.650697802677e0 -1.661777100944e0 2.833204448867e0 -1.135178774815e0 -4.314969153568e0 2.536865077013e0 -3.784209913930e-2 6.757538809535e-1 1.531629612388e0 -2.910829687330e0 1.870499426142e0 
1.705428304448e0 -9.909506117836e-1 2.807071896631e0 2.393408973737e0 7.644724110803e-1 -6.221807956629e-1 1.160282618592e0 -1.337476685612e0 -5.873322978092e-1 2.685008089687e0 7.713687904694e-1 2.707279774082e0 3.176997902696e0 3.090980357146e0 -5.506651936324e-1 -1.475633635131e0 -1.530421975521e-1 -2.568039015864e-1 1.586334470651e0 -4.025999853354e-2 4.338482498623e0 2.070922143787e0 2.239623109984e-1 1.659180012119e0 -5.838680531976e-1 -2.205084807777e0 1.414953366517e0 -5.712360990023e-1 6.638626329240e-1 -3.995513719961e0 2.530048520022e0 2.455012068969e-1 4.233901064844e-1 2.416195327361e0 -2.400539980702e0 3.478772908140e0 2.696370676988e0 8.056902330072e-1 2.622095511689e0 2.002745981741e0 3.668849472135e-2 -5.389477469955e-1 2.439753380193e0 6.380579300489e-2 1.059396610221e0 1.236730623093e0 2.050384569368e0 2.638004708473e0 1.348649721785e0 1.893701460657e0 -1.177082185248e0 -4.225059879625e-1 -2.116663303963e-1 -6.613046728824e-1 1.000809797430e0 5.153962150836e-1 4.321641285266e0 
2.431128893299e0 -9.789467950306e-2 2.012727937921e0 -8.174964331831e-1 -3.649100941136e0 2.043990996610e0 -9.916878633307e-1 9.843562062433e-1 -4.911940690801e0 2.419393103247e0 2.085262515582e0 -9.327502092688e-1 2.273358423410e0 2.898533592265e-1 2.881638397398e0 3.250247819290e0 1.010192844111e0 3.120197725719e0 2.592741860791e0 -1.012474177461e-1 7.265698616384e-1 2.916087280797e0 -1.244786553267e0 1.053204554538e0 6.427617830300e-1 2.271149380267e0 2.016941871347e0 1.233880458673e0 2.097397375693e0 -1.268299077120e0 -6.058722248621e-1 -4.249296583719e-1 -4.715652135191e-1 1.225098355503e0 2.749512312579e-1 3.308032344737e0 1.572527448694e0 3.784123974629e-1 1.533323912222e0 -3.439049948349e-1 -1.895655040647e0 1.190329463267e0 -3.321354582273e-1 -2.355076636058e0 1.662445336870e0 -9.094447368093e-1 -4.132599984222e-1 -7.600633365102e-1 -2.300549819585e-1 -1.073300835414e0 -2.183233203022e0 3.276714060313e0 -3.945713556162e0 1.128919775253e0 2.349096981150e0 -3.614522209513e-1 -7.415643732774e-1 
3.078012358150e0 -5.738427676398e-1 -1.504579046543e0 3.675385475426e0 7.225251726618e-1 -1.095202182460e0 2.576093718305e0 5.244726010064e-1 2.116195926063e0 4.261721409453e0 1.778407387327e0 -7.677433503567e-1 -4.875762612133e-1 1.624825114311e0 -1.224002350223e0 3.536018913450e0 -3.643184940195e-1 -8.366066552593e-1 4.224522858096e0 1.838078188609e0 8.511345828715e-1 1.991874775602e0 -1.940819767021e0 1.784128691271e0 -5.820805145657e-1 -2.856733886466e-1 -6.797166873402e-1 -6.944530943198e-2 1.914153410106e-1 -1.856885698993e0 1.618806679956e0 -1.444693991509e0 -2.894365332689e-1 3.625918612470e0 -4.539633370209e-1 -1.223916061965e0 3.645608950146e0 -4.820723632125e-1 -9.442381022033e-1 2.533455514655e0 2.862397950825e-1 -9.566586662834e-1 3.624360355443e0 -5.626766300074e-1 1.693705580166e0 3.785192092161e0 1.744511587179e0 -5.980909390178e-1 -6.238581354809e-1 8.570351706154e-1 -2.059839042808e0 3.733215139179e0 -1.297641602172e0 -5.519573942858e-1 4.074316890650e0 2.051603227763e0 -2.363927524533e-1 
3.275232377363e0 -1.990496784500e0 1.895549099328e0 -1.424667195283e0 -3.708501586016e-1 -7.272937332337e-1 -8.483754579630e-2 3.221348880562e-1 -1.766054400361e0 1.936616934179e0 -1.741729221888e0 1.005871637725e0 1.719264722884e0 2.820355155192e-1 -9.673703830510e-1 3.475992042354e0 -4.455724001249e-1 -7.206062061196e-1 3.390942005455e0 1.070514102637e-1 -1.919300866447e-1 4.394177998801e0 1.416546734695e-1 1.729909174182e0 3.657888564391e0 1.709971260976e0 -1.198058401827e0 -6.013807098194e-1 1.589663752979e0 -1.178400547893e0 3.558181550630e0 5.875262210150e-1 -1.250091530153e-1 4.126528669051e0 1.778280482429e0 1.311352651346e0 1.383055835305e0 -2.368038073905e0 3.818843873719e-1 3.860153675271e0 -1.162362353969e0 1.372438155934e0 4.415259937764e0 -3.469057999825e-1 1.670350197416e0 -5.410116990238e-2 3.631697663651e-1 -4.638935295820e-1 -7.832577930132e-2 -2.060388327747e-1 2.291120381624e0 -1.192291373292e0 1.915524351176e0 1.682982812820e0 -1.088440935766e0 -9.447329135166e-1 -3.548147272355e-1 
-1.784746503009e-1 1.194821775892e-1 -3.843011331372e0 -5.782763088201e-1 -1.238561551835e0 5.416272195494e-1 4.512899590598e0 -1.875903336243e0 1.267277252297e0 -4.875231922741e-1 7.244357638968e-1 1.317618758543e-2 -9.259479747404e-2 -6.748080971191e-1 -1.571360787229e-1 -3.517637327008e-2 -5.986461139319e-1 -1.061162601931e0 3.838365083709e0 -1.212296400191e0 -2.102806704328e0 5.066394437811e0 3.644453689820e-1 3.644624396022e0 -1.159454401834e0 1.831990818730e-1 -4.278928145539e-1 -2.748452721399e-1 -9.381871009002e-2 2.355366708491e0 -1.024250706525e0 2.180672595290e0 1.889957857648e0 -1.143931110503e0 -7.936325210606e-1 -3.171492230530e-1 -2.424317012392e-1 -1.564877884569e-1 -3.913894593750e0 -4.572953558737e-1 6.502154985013e-1 -7.298433969326e-1 3.995175081423e0 -2.030167441057e0 1.835480116492e0 -1.066143177375e0 6.017119642869e-1 -2.548598196927e-1 -1.762192068313e-1 -4.018007722047e-1 -2.907005106894e-1 -1.579306701905e-1 1.557374495793e0 5.453694410231e-1 3.969176219267e0 1.314806322100e0 
-8.700922684783e-1 4.580076844272e0 3.671981043124e-2 2.801191552646e0 -8.827489149367e-1 3.766933110972e-1 -6.326730375578e-1 -1.850867117064e-1 9.413737245930e-2 2.361538728646e0 -1.008047804341e0 1.731917683261e0 1.293351986120e0 -2.660702065059e-1 -9.977395816693e-1 -1.683614558158e-1 -2.011241120433e-1 -6.456679602021e-1 -5.198884644723e0 -9.123774800540e-1 -8.892701233352e-1 7.738844721253e-1 2.136980633380e0 -7.885032101381e-1 1.012767911672e0 1.838395182378e-1 7.734804760656e-1 -1.945741632867e-1 3.597122487171e-2 -5.870134194812e-1 -4.656281645541e-1 -1.641512330473e-1 6.461719390910e0 2.055448117119e-1 -1.654953984831e1 2.333212016914e0 5.062723958718e0 -1.828935660700e1 -3.306099069755e0 4.239317919947e0 -1.793832183923e1 -1.315057012798e0 1.351590995064e0 -1.802066400624e1 1.950599804285e0 1.110471020626e0 -1.801341020765e1 -9.811333012588e-1 -2.150169031869e-1 -1.827236736095e1 2.141407499195e0 -1.487377481952e-1 -1.121741760065e1 -1.007172894479e0 -2.102485313109e0 -1.077331670477e1 
-3.030258136836e0 -3.685639474798e-1 -1.037739063271e1 -1.331651732955e-1 1.539755845476e0 -1.059312051017e1 -6.063748760948e-1 2.126345054012e0 -1.050153236226e1 -3.424013270214e0 -3.936464159981e0 -1.245682094145e1 -4.853477526582e0 -9.468887018749e0 -9.937001427261e0 -2.753943996568e0 -6.088266911800e0 -1.127217625760e1 1.126179792366e0 -2.224658897943e0 -1.127666483291e1 -2.057014821196e0 -5.784093799566e-1 -1.197937430094e1 -1.445192549393e0 -3.719000768619e-1 -1.161227255652e1 -4.332640384605e0 -4.601171845479e0 -1.147786611522e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.358078090897e-1 -2.489947164497e-1 -5.598256298736e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.828935660700e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.192672803989e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.828935660700e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031488444052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.463387764159e-1 5.322999931890e-1 4.011041777658e-1 7.592516019593e-1 4.303949660096e-1 5.415859496236e-1 2.189183756092e-1 5.112726795371e-1 5.062904128330e-2 4.501661181952e-2 1.839905694933e-3 4.432559229604e-2 4.851077284885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051408584486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.376356415948e-1 5.291971408556e-1 4.459831510537e-1 7.406235360922e-1 3.991767298915e-1 5.341039856039e-1 2.395308358556e-1 5.294651825156e-1 5.827131732949e-2 5.021449201309e-2 1.941291273169e-3 3.567039471521e-2 4.959488569179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.086647103448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.458514495620e-1 5.129908216612e-1 3.739075256370e-1 7.732387118714e-1 4.243413117290e-1 5.270485244422e-1 2.640372573296e-1 4.803553441925e-1 7.320425677539e-2 7.775121097899e-2 1.270499287332e-2 2.922421037146e-2 9.199148602434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.103554258192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.452910883557e-1 5.539429649489e-1 4.088213425785e-1 7.589896010315e-1 3.751138211448e-1 5.160649796808e-1 2.396046129836e-1 4.990898294150e-1 8.962215122297e-2 4.705648647953e-2 1.307982571976e-2 6.106647264156e-2 9.581108198988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093268030104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723308345301e-1 5.182956716102e-1 3.736855692987e-1 8.156743069568e-1 4.013342470626e-1 5.300894016139e-1 2.446156526235e-1 4.516287003272e-1 6.630118861576e-2 6.784559461361e-2 1.252102937812e-2 3.506299420868e-2 1.038828392644e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102248971547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614426605291e-1 5.172161080893e-1 3.936233827001e-1 8.201460583927e-1 3.668608585219e-1 4.903006594059e-1 2.673811092565e-1 4.996800082639e-1 8.945744459570e-2 4.545002192048e-2 1.292159347956e-2 5.981881560495e-2 7.795025078704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120548300970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.457441496330e-1 5.479578568575e-1 3.737578962881e-1 7.596113182967e-1 3.959362540014e-1 4.940335501215e-1 2.565403525683e-1 5.446650439261e-1 1.015141818488e-1 4.937071122248e-2 1.327025661066e-2 6.384599308941e-2 7.430073650603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029864990268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666761707973e-1 5.302238645840e-1 3.510049305458e-1 8.325694688159e-1 3.971232646537e-1 5.563284851054e-1 2.093421417027e-1 4.493501948257e-1 5.507107288648e-2 5.324539726615e-2 7.825188560080e-3 3.449752090031e-2 8.660728962424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027243722207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.572211350223e-1 5.260618074053e-1 4.194111179857e-1 7.716274738204e-1 4.431332184966e-1 5.282839741933e-1 1.942767259599e-1 5.091890083120e-1 4.852914584114e-2 3.842077889827e-2 2.124012352089e-3 4.147418876315e-2 4.749113515689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054279973654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637622095546e-1 5.342137728937e-1 4.109510153628e-1 8.056682858222e-1 3.576393636677e-1 4.850741311229e-1 2.170270130897e-1 5.234724963311e-1 7.980581066486e-2 4.155101673523e-2 1.023269026570e-2 5.216706197053e-2 7.271510617347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095087633284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.449989139723e-1 5.458688839386e-1 4.063318280323e-1 7.698471561170e-1 4.089646577643e-1 5.112860620285e-1 2.373574327622e-1 5.137963465572e-1 7.898169409416e-2 4.625291239911e-2 7.862462789007e-3 5.800371196960e-2 6.553557085998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.130394465245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600849015264e-1 5.200473352500e-1 4.231996235459e-1 7.742055158140e-1 3.773081062006e-1 5.336020379766e-1 2.623760386044e-1 4.724132757955e-1 9.459079192900e-2 4.924657322767e-2 1.329281997842e-2 6.568397557986e-2 8.434346981635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032170875927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.517958518272e-1 5.290848434074e-1 4.086041562364e-1 7.664770030301e-1 4.326762434607e-1 5.346252321815e-1 2.111427183989e-1 5.099502893137e-1 4.997410946816e-2 4.208428695922e-2 1.930480533251e-3 4.549253643888e-2 4.833312467149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051924606772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.398820629711e-1 5.280044539579e-1 4.411510820583e-1 7.557541173042e-1 4.051369374989e-1 5.306618192281e-1 2.302482259746e-1 5.265892265748e-1 5.522625523894e-2 5.267013405184e-2 1.844261122928e-3 3.528270922285e-2 4.947332156718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.100184621946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.526942511993e-1 5.130125506379e-1 3.698031128063e-1 8.011356097996e-1 4.043019463226e-1 5.305281266758e-1 2.689431407093e-1 4.701587070000e-1 7.128983775491e-2 7.720491358380e-2 1.308693449910e-2 3.072783048507e-2 9.729766047205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.108843292032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.490940246849e-1 5.523570356394e-1 4.047058585465e-1 7.581756847824e-1 3.737841221587e-1 5.221550291189e-1 2.449202200787e-1 4.916805191313e-1 9.432014405454e-2 4.892824481289e-2 1.392108892681e-2 6.352136235208e-2 9.127995774490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098127583353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716583688222e-1 5.159333772145e-1 3.732296379980e-1 8.183625471020e-1 4.067495048905e-1 5.295622023989e-1 2.440901436665e-1 4.529734377222e-1 6.599469967351e-2 6.759307460867e-2 1.223610044098e-2 3.584588703566e-2 1.038986017797e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.103197047775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648166164734e-1 5.179217928620e-1 4.014279341818e-1 8.221621523955e-1 3.621180002673e-1 4.961278341021e-1 2.570378286846e-1 4.982181655745e-1 8.893297068473e-2 4.523128687735e-2 1.261815334108e-2 5.892490064820e-2 7.765941168214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.115287899265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.464871713208e-1 5.528304054117e-1 3.778392737131e-1 7.625238243000e-1 3.931042486080e-1 4.991894623620e-1 2.523391609649e-1 5.342303738060e-1 1.004419974163e-1 4.922461916900e-2 1.310958166643e-2 6.166746101889e-2 7.230031950785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032579366767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661959368078e-1 5.314605717360e-1 3.536355991779e-1 8.173265958662e-1 4.079439638639e-1 5.573347300557e-1 2.087930319402e-1 4.502922924206e-1 5.467097637019e-2 5.397615650218e-2 7.870656633267e-3 3.519507712563e-2 8.788377826788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031995051452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.553498736178e-1 5.275748385318e-1 4.202911149834e-1 7.657416179017e-1 4.427292656600e-1 5.297943842196e-1 1.961084712780e-1 5.134320431700e-1 4.855100027021e-2 3.879134399401e-2 2.084121653704e-3 4.332660534600e-2 4.822037082612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063325587370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654972697390e-1 5.317989228359e-1 4.060467612390e-1 8.110209393900e-1 3.622048522812e-1 4.814121208743e-1 2.211126139373e-1 5.188401866206e-1 8.502810221334e-2 4.084731493713e-2 1.095813039539e-2 5.355712970229e-2 7.500124320462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092639760406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.499293179184e-1 5.472096973483e-1 4.082019553108e-1 7.724939335383e-1 3.977643530123e-1 5.024567438970e-1 2.306663714391e-1 5.245254516282e-1 8.344019185575e-2 4.527498084507e-2 9.057383477987e-3 5.814914319368e-2 6.347023694140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.117007751112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.572566261962e-1 5.350041061226e-1 4.089955376418e-1 7.747647906537e-1 3.797875465148e-1 5.082170302581e-1 2.538407552047e-1 4.995141063770e-1 9.636590396926e-2 4.560827326800e-2 1.302208351743e-2 6.371113627880e-2 8.091985510943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044401327797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.468838000664e-1 5.288003221631e-1 4.119109899811e-1 7.614533363846e-1 4.409471652481e-1 5.389051169423e-1 2.181386284193e-1 5.050894987958e-1 5.113695006840e-2 4.220843700632e-2 1.952245982083e-3 4.575208074115e-2 5.122275599821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034878576416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.506787782078e-1 5.255718987261e-1 4.338451234737e-1 7.800775532232e-1 4.040226131936e-1 5.253684430875e-1 2.099063669048e-1 5.193016715403e-1 5.102060193940e-2 4.948437268776e-2 1.907334747961e-3 3.522680179428e-2 4.846701688971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106209736724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619882609289e-1 5.181342826850e-1 3.657172300205e-1 8.157346359251e-1 4.006213355683e-1 5.353197933236e-1 2.553800123275e-1 4.661551068124e-1 6.539096597943e-2 7.204768276663e-2 1.260971419554e-2 3.297063028734e-2 1.041400859039e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.118985398567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.511649281513e-1 5.486942384931e-1 4.017183915534e-1 7.548413752299e-1 3.701828854697e-1 5.107698172463e-1 2.563756256371e-1 5.175113796445e-1 1.013624922100e-1 4.988073432159e-2 1.393997249296e-2 6.428505360697e-2 7.825850450971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094033345540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660056029083e-1 5.129176156822e-1 3.749270225397e-1 8.076862628284e-1 4.122819471268e-1 5.227968926261e-1 2.527659282770e-1 4.580572691431e-1 6.989485658921e-2 7.101195701989e-2 1.265342055676e-2 3.229090620355e-2 1.007436640394e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.108034121937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656928111874e-1 5.113151863976e-1 4.089380947571e-1 8.117023587810e-1 3.607252485095e-1 5.100956945113e-1 2.627944691568e-1 4.875379693653e-1 8.887976259579e-2 4.588698030998e-2 1.297721553868e-2 6.125500597130e-2 8.023332485576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104142943093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.422933385726e-1 5.599520498404e-1 3.738416797251e-1 7.529645610609e-1 4.004262155642e-1 4.876250460395e-1 2.509243259341e-1 5.337370511230e-1 1.117740076244e-1 4.882836094760e-2 1.351094247288e-2 6.226697369461e-2 6.599839049349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015354806124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722502564434e-1 5.322789333906e-1 3.654183543665e-1 8.144671880660e-1 4.008637826575e-1 5.581464737467e-1 1.933340934866e-1 4.543875263042e-1 5.280881180160e-2 5.115772577682e-2 7.220752456633e-3 3.392696008143e-2 7.909394754657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027919537315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.557150304624e-1 5.299406659939e-1 4.183141550222e-1 7.616907401458e-1 4.445351130851e-1 5.327023994880e-1 1.947107858314e-1 5.124857500345e-1 4.885680866462e-2 3.846739661253e-2 2.385863033410e-3 3.954366878306e-2 4.857116015833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051270922558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.618550013350e-1 5.389447240122e-1 4.131526031867e-1 7.883404263070e-1 3.639847516102e-1 4.834408714109e-1 2.122877907799e-1 5.217059385857e-1 8.107044809062e-2 4.185621528040e-2 1.106897625601e-2 5.218826235446e-2 8.137491334873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.099475960919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.414607493836e-1 5.420233191299e-1 4.066737041514e-1 7.718772486518e-1 4.230170122038e-1 5.156516696171e-1 2.395212698090e-1 5.101307461080e-1 7.726320699355e-2 4.402547041166e-2 7.356664515536e-3 5.394766847539e-2 6.652723146830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.129314223172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585247150969e-1 5.156082263257e-1 4.346388466349e-1 7.640401695933e-1 3.866744537136e-1 5.363237563564e-1 2.601651082482e-1 4.673782627917e-1 9.152927351195e-2 5.057483706343e-2 1.291259427683e-2 6.575607707271e-2 8.518790248618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035969212489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793462437034e-1 5.294912849171e-1 4.170343499497e-1 8.172601504699e-1 3.924025842051e-1 4.660905814457e-1 1.801131839291e-1 5.363477431693e-1 7.073320229793e-2 3.549391348478e-2 7.111291681594e-3 4.774909048395e-2 5.679559275133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045260014312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825525654367e-1 5.260823115688e-1 3.922912275420e-1 8.224367201703e-1 4.402836738720e-1 5.336735756228e-1 1.751249679500e-1 4.608623434669e-1 4.890661176294e-2 4.615132349601e-2 6.306521187083e-3 3.649169194863e-2 7.409648028733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044951898349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532244480054e-1 5.329709835678e-1 4.313839937713e-1 7.481615341364e-1 4.376986286446e-1 5.354939724817e-1 2.000000396411e-1 5.214474093326e-1 4.964641230918e-2 4.354641938831e-2 2.420295100773e-3 3.932913922047e-2 4.962862274911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031289630669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.609395327317e-1 5.245286090081e-1 4.347739300336e-1 7.806440626322e-1 4.189266718992e-1 5.220473058662e-1 1.968029420555e-1 5.136344383199e-1 5.011605178038e-2 4.396177144351e-2 2.126027848198e-3 3.358315296990e-2 4.920513408012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022366197895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651234713013e-1 5.231107857592e-1 4.361618569793e-1 7.750607636897e-1 4.262572727973e-1 5.186251458847e-1 1.883113058727e-1 5.138249648615e-1 4.820338571447e-2 4.374479647023e-2 2.236640957301e-3 3.399228232045e-2 4.771352528704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021992206561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670477695397e-1 5.203616365138e-1 4.300724746675e-1 7.837945725065e-1 4.401299393144e-1 5.094636712572e-1 1.813603326251e-1 5.181065612812e-1 4.733079997069e-2 3.562792318592e-2 1.954262003555e-3 3.911033548538e-2 4.763192821014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032415622009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.602930826018e-1 5.268071188815e-1 4.272658054612e-1 7.607823796410e-1 4.396621285881e-1 5.214073542622e-1 1.908569936713e-1 5.241595709243e-1 4.814699191997e-2 3.851023735923e-2 2.176403984918e-3 4.346354582473e-2 4.888400888888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066890719603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710491408208e-1 5.261313686979e-1 3.964165149882e-1 8.287541269647e-1 3.732924029841e-1 4.715267135206e-1 2.144449286320e-1 5.220659694027e-1 8.947468611444e-2 4.093873465292e-2 9.965809617267e-3 5.197759773547e-2 7.085272547170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045422465208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650460874757e-1 5.378887762690e-1 3.718616861176e-1 8.035542046580e-1 3.948152222715e-1 4.699860111177e-1 2.065915057107e-1 5.385050009558e-1 9.803723369498e-2 3.953655720497e-2 1.037442068239e-2 5.072411538352e-2 5.850164366670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061660287768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.437296959425e-1 5.403234145100e-1 4.301430565955e-1 7.337174644840e-1 4.297074306532e-1 5.257939713626e-1 2.161459801543e-1 5.468462795996e-1 5.322666575938e-2 4.761038147455e-2 2.318157523835e-3 4.158609985195e-2 5.051168985636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078474966081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823913958341e-1 5.210145192833e-1 3.593977866908e-1 8.146217312246e-1 4.153230759779e-1 5.347032355637e-1 2.133489145581e-1 4.658730685045e-1 5.970299348700e-2 6.020248747932e-2 1.101487384994e-2 3.823483238680e-2 1.026460512413e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.089196467924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720842746331e-1 5.187312334160e-1 3.881236839181e-1 8.336227892854e-1 3.764960623519e-1 4.791795967035e-1 2.301622395991e-1 5.142720927972e-1 9.679674202147e-2 4.141184274217e-2 1.147559299540e-2 5.494249051014e-2 7.189782695032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043270551236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767994754285e-1 5.288605862891e-1 4.088835837299e-1 8.226443038417e-1 3.879819216497e-1 4.645208737241e-1 1.888755159932e-1 5.374980760396e-1 7.477248202436e-2 3.747661741590e-2 7.804227379498e-3 4.926950161762e-2 5.788338610307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045286458880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816541674486e-1 5.258595859612e-1 3.849263344180e-1 8.269323010714e-1 4.383584343794e-1 5.329240520588e-1 1.782176438770e-1 4.589779941490e-1 4.875134435046e-2 4.821931293040e-2 6.598708395653e-3 3.707682375085e-2 7.678975608890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054983796345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453494570140e-1 5.342590503938e-1 4.312743382095e-1 7.454852086959e-1 4.333896732722e-1 5.339251475206e-1 2.105534198988e-1 5.284462041692e-1 5.033877210039e-2 4.597593505961e-2 2.244618575112e-3 4.439205278785e-2 4.934991864831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032408739103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.548672478559e-1 5.239955068554e-1 4.335073307408e-1 7.776447907731e-1 4.179535157915e-1 5.265253798610e-1 2.025268987836e-1 5.146830972154e-1 5.014890332579e-2 4.597581943539e-2 2.101648594061e-3 3.463630704718e-2 4.784229282384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022900730722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624568966031e-1 5.235807313176e-1 4.367362616082e-1 7.736356827470e-1 4.252892522241e-1 5.223045337588e-1 1.903801860952e-1 5.131302880259e-1 4.829949586061e-2 4.226770352228e-2 2.203211691703e-3 3.499270793201e-2 4.762377933577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024181673526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652461363616e-1 5.208711164576e-1 4.255689899579e-1 7.867442576626e-1 4.390301638624e-1 5.083626316023e-1 1.855517836919e-1 5.190417236901e-1 4.695171693934e-2 3.666518936612e-2 2.014918933367e-3 4.009084209625e-2 4.804220290503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036534941072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.540149301846e-1 5.289839483354e-1 4.225683299759e-1 7.650736681805e-1 4.298616336227e-1 5.207502981407e-1 2.014758103308e-1 5.279653385387e-1 4.962751345551e-2 3.960104495450e-2 2.048244485168e-3 4.487136876272e-2 4.969281210472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092221056866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731245835114e-1 5.214433154498e-1 3.848071302709e-1 8.208076315605e-1 3.822377544400e-1 4.642363277725e-1 2.333373827844e-1 5.291739832046e-1 1.002229147424e-1 4.125839524543e-2 1.175324001666e-2 5.896032799124e-2 7.085806987597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051587745347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741915968538e-1 5.335093011441e-1 3.805181236495e-1 8.097323279303e-1 3.844426116079e-1 4.682331128671e-1 2.096026306205e-1 5.330465138803e-1 9.294024382394e-2 3.982476363143e-2 1.060611477413e-2 5.178684046602e-2 6.315356409799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058278316658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.442013913534e-1 5.390562036718e-1 4.328074006463e-1 7.354610443347e-1 4.285923076574e-1 5.303367611099e-1 2.159809087551e-1 5.392686411538e-1 5.218389801823e-2 4.752458714774e-2 2.279014658339e-3 4.101629148389e-2 4.956986666768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065407941202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799537018396e-1 5.252163240057e-1 3.569155196531e-1 8.192152151732e-1 4.128584208905e-1 5.425397285001e-1 2.086494624384e-1 4.591313189345e-1 5.710667207802e-2 5.728917588785e-2 1.018273778347e-2 3.826824623217e-2 9.808141778517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048497551868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740526835493e-1 5.268399784015e-1 3.926706238776e-1 8.304019396596e-1 3.779205589447e-1 4.754222908584e-1 2.030459584160e-1 5.249759331075e-1 8.204709823622e-2 3.942257616790e-2 8.676506300138e-3 4.890939444011e-2 6.411200990881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055933590675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711326814596e-1 5.280708441025e-1 3.915207490938e-1 8.277418784987e-1 3.759991123317e-1 4.619726538639e-1 2.106537456776e-1 5.390860747983e-1 8.652469303781e-2 3.972258860880e-2 9.028844995263e-3 5.179444675844e-2 6.268527744822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053828896988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785580416719e-1 5.274237004111e-1 3.729846824431e-1 8.122417227971e-1 4.330566069358e-1 5.394683191258e-1 1.923766887800e-1 4.581727824639e-1 5.302698928047e-2 5.429149082914e-2 8.334084930239e-3 3.686451163316e-2 8.702927568604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054529454806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.503819764663e-1 5.324223721873e-1 4.339975728147e-1 7.483717734011e-1 4.388497199884e-1 5.301208511228e-1 2.074441003593e-1 5.247133739733e-1 4.989320466812e-2 4.482017946710e-2 2.285246088718e-3 4.287632932148e-2 4.835275494678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022040894091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620443863242e-1 5.223973528860e-1 4.361148008817e-1 7.843836432121e-1 4.070597860939e-1 5.276203048426e-1 1.949691624066e-1 5.108907940907e-1 4.952393739558e-2 4.431661637318e-2 2.185593559268e-3 3.486123386457e-2 4.567328216075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018302476678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641531543718e-1 5.224755178186e-1 4.359976769673e-1 7.787076697500e-1 4.251924556957e-1 5.210720347519e-1 1.882328779209e-1 5.101735962275e-1 4.786916038135e-2 4.091895598430e-2 2.329619294018e-3 3.518015451159e-2 4.599960300257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028790587777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592722093163e-1 5.248625751325e-1 4.248102671298e-1 7.770903055053e-1 4.376123588673e-1 5.129858785265e-1 1.931028447583e-1 5.200116437604e-1 4.656685829359e-2 4.011926287545e-2 2.196857720338e-3 4.154662619413e-2 4.861289969730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051454196706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.454047580564e-1 5.288075824126e-1 4.091563376269e-1 7.751566578571e-1 4.373765060500e-1 5.349391563104e-1 2.192312116685e-1 5.106667622550e-1 5.054847665274e-2 4.140334820000e-2 1.924482976975e-3 4.482383395354e-2 5.201508268556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.103080980571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659498841207e-1 5.144229701458e-1 4.097417516867e-1 8.030369490171e-1 3.619242066575e-1 4.996928905480e-1 2.569202002179e-1 4.919668512191e-1 9.532526363799e-2 4.505908501026e-2 1.330850708934e-2 6.492463562812e-2 8.080778559266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040247417284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666346412122e-1 5.400300639858e-1 3.603175598840e-1 8.051015259857e-1 3.883777503824e-1 4.773644762386e-1 2.068357467745e-1 5.346808547393e-1 1.034783875947e-1 3.953967264756e-2 1.093242848184e-2 5.078467440164e-2 5.616963495524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079679496478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.353285975075e-1 5.438133652688e-1 4.322641223463e-1 7.307281219011e-1 4.292328353525e-1 5.156484472497e-1 2.327585419684e-1 5.509198322680e-1 5.868657683692e-2 5.385008572380e-2 2.256370920968e-3 4.118780218488e-2 5.300479694924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102382296600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725083725323e-1 5.117490337275e-1 3.632185362753e-1 8.180556684944e-1 4.011438378980e-1 5.221017130223e-1 2.503202949153e-1 4.733805318714e-1 6.999833719231e-2 7.211091608208e-2 1.369677023130e-2 3.330288805949e-2 1.007953962976e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051143691993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687655024247e-1 5.357102746743e-1 4.069292172797e-1 7.910927750951e-1 3.656919301555e-1 4.953656564121e-1 2.110154516796e-1 5.082853207640e-1 8.231214004153e-2 4.260747553866e-2 1.132886652253e-2 5.183362811659e-2 8.020545328862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.068234646803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695429289957e-1 5.283528353009e-1 3.542828471866e-1 8.103350439041e-1 3.971899720399e-1 5.519391193241e-1 2.292516277305e-1 4.561900954672e-1 6.158179497152e-2 6.363561532786e-2 1.095666304967e-2 3.425325222023e-2 1.007228512842e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.068758698190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604021177989e-1 5.386362058213e-1 4.244645541511e-1 7.826552060439e-1 3.871140324229e-1 4.950297937508e-1 2.146143723926e-1 5.205378799582e-1 7.632711445879e-2 4.444016681850e-2 8.263920302479e-3 5.167615741091e-2 6.459717685931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050914861452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780748080244e-1 5.295072418303e-1 4.124336023889e-1 8.298596877334e-1 3.814545580085e-1 4.718110988434e-1 1.918141957803e-1 5.248427100835e-1 7.533706578173e-2 3.827843691259e-2 7.900215029921e-3 4.716620858984e-2 6.243503244527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059035343224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749469324587e-1 5.289490072450e-1 3.598857403480e-1 8.090908846175e-1 4.030227112831e-1 5.403863686210e-1 2.137468194686e-1 4.610564825642e-1 5.814915350852e-2 6.087424520398e-2 1.028258096273e-2 3.827565645090e-2 1.003687604923e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.119662725705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.446683037439e-1 5.522607771610e-1 4.144875653680e-1 7.686938143095e-1 3.823144345677e-1 4.988956228143e-1 2.511233655203e-1 5.186345269646e-1 9.495170769781e-2 4.735008700710e-2 1.176615514146e-2 6.364768046406e-2 7.086868494506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.149225263079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551262723412e-1 5.352127639292e-1 3.752108178945e-1 7.642689074408e-1 3.996325409817e-1 4.852139456275e-1 2.791918090695e-1 5.271034051257e-1 1.111715521862e-1 4.913743301952e-2 1.432341484976e-2 7.217060918443e-2 8.146179142879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.099932894753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669507211059e-1 5.165972864399e-1 3.700632081054e-1 8.205014433913e-1 3.826237530315e-1 4.721916686303e-1 2.543821866767e-1 5.330121653007e-1 9.575401906883e-2 4.221601402455e-2 1.215858458208e-2 6.259584821188e-2 7.088599618364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069428287951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.375317617026e-1 5.372188067034e-1 4.296493802659e-1 7.499769115537e-1 4.239564272742e-1 5.313685020125e-1 2.289843929752e-1 5.296234166103e-1 5.297335422757e-2 4.861658693674e-2 2.202120127039e-3 4.531036357664e-2 5.201626398481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.140017866208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.488239705158e-1 5.500100128105e-1 3.983604733403e-1 7.614270807927e-1 3.896487113568e-1 4.980660004775e-1 2.602837057651e-1 5.173972800268e-1 1.080561331261e-1 4.940937270023e-2 1.385302996244e-2 6.698906031904e-2 7.769303501499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063711794286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632426583667e-1 5.264555613990e-1 3.455711648946e-1 8.176237630807e-1 4.086160624435e-1 5.551970569118e-1 2.279411656430e-1 4.534132802271e-1 5.856671565280e-2 6.148602438157e-2 9.892400140109e-3 3.487487484494e-2 1.008310662997e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026391109557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569435253501e-1 5.236522087181e-1 4.363365403252e-1 7.745040039171e-1 4.201713076761e-1 5.261261568609e-1 1.977565505887e-1 5.116906720992e-1 4.895663296577e-2 4.605189106024e-2 2.182528608862e-3 3.578278857564e-2 4.623630281076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037398722678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546263328533e-1 5.274045190440e-1 4.246059017530e-1 7.703915400582e-1 4.301345060704e-1 5.187972765267e-1 2.000784979008e-1 5.268156201166e-1 4.879355834849e-2 4.013192949744e-2 2.010051415047e-3 4.417750975884e-2 4.943147933492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077245404602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617588730978e-1 5.244971238825e-1 3.514543634739e-1 8.048270251979e-1 3.988321912745e-1 5.485888369519e-1 2.430870859796e-1 4.603080262668e-1 6.268131264204e-2 6.728342113407e-2 1.101707524388e-2 3.468420774510e-2 1.082258617124e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.161929769850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.550130221979e-1 5.371195360772e-1 3.986821361763e-1 7.585424981984e-1 3.912699829798e-1 5.081226876233e-1 2.712549313547e-1 5.169246635278e-1 1.085878855632e-1 4.981791297305e-2 1.466617067419e-2 7.018756032892e-2 8.174078217527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085115311700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710252648822e-1 5.220065226953e-1 3.789629485329e-1 8.258198273475e-1 3.849219835851e-1 4.594547312811e-1 2.315564486263e-1 5.324720850510e-1 1.003618860456e-1 4.023648836626e-2 1.141323117281e-2 5.775267605991e-2 6.913121805411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061050980445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791124155742e-1 5.259268676000e-1 3.652635177713e-1 8.173571662268e-1 4.203911041558e-1 5.423729692884e-1 2.006988117635e-1 4.563907109060e-1 5.605512736913e-2 5.590856026348e-2 9.317059697240e-3 3.773051207908e-2 9.452615775038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.147245094206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563275093455e-1 5.325672130013e-1 3.958288787802e-1 7.692636276188e-1 3.959892608624e-1 5.058973678847e-1 2.645303375525e-1 5.153786380961e-1 1.019907945193e-1 4.682705338522e-2 1.345043578375e-2 6.806809715372e-2 8.112588022272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.108494826329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.481634232172e-1 5.525626434187e-1 4.167445006570e-1 7.683363876871e-1 3.784934451727e-1 5.096076014133e-1 2.437761045250e-1 5.052007028133e-1 8.973237931930e-2 4.696095005877e-2 1.145334645152e-2 6.089619469885e-2 7.656714689624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044386759678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755702474783e-1 5.294450930336e-1 3.960584551104e-1 8.225171283893e-1 3.838350790335e-1 4.732346692611e-1 1.962368563124e-1 5.273218278582e-1 8.107469359965e-2 3.870125187412e-2 8.541008192118e-3 4.923396799854e-2 6.261648153684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057639480960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.486969585641e-1 5.313862114858e-1 4.326474887242e-1 7.568092776815e-1 4.362846937745e-1 5.319493828705e-1 2.085578291229e-1 5.256140071345e-1 5.006602951854e-2 4.379498768008e-2 2.331059978517e-3 4.113823566157e-2 4.836331876354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.111375609179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.446449375115e-1 5.529807036494e-1 4.171219735278e-1 7.692446252060e-1 3.756864392527e-1 4.977384252882e-1 2.494435454271e-1 5.191326491593e-1 9.051539226038e-2 4.743971873694e-2 1.132838380019e-2 6.176296695920e-2 7.433584840039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071041848480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619662463083e-1 5.271472628966e-1 3.480086236879e-1 8.109685406822e-1 3.959444186509e-1 5.527323994947e-1 2.396279388042e-1 4.559770989563e-1 6.158647043484e-2 6.503028352323e-2 1.055979855927e-2 3.540187890500e-2 1.060908875767e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026281923333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.556369623213e-1 5.245991776566e-1 4.342007930607e-1 7.745061894558e-1 4.168381175416e-1 5.231107412731e-1 2.000660885378e-1 5.166220418122e-1 4.918686881235e-2 4.592930141441e-2 2.128713076882e-3 3.593620522561e-2 4.752072314510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047115736194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.421470974092e-1 5.322224083878e-1 4.209847258690e-1 7.523973810952e-1 4.276188946453e-1 5.239406597165e-1 2.188302481683e-1 5.331838912571e-1 5.049307355768e-2 4.345695063487e-2 1.910437300141e-3 4.797072017206e-2 5.195924798088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057405238142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619177669714e-1 5.341922381758e-1 3.541902159311e-1 8.068461201825e-1 3.992368527665e-1 5.593945125388e-1 2.226756087487e-1 4.532130611254e-1 5.984996743251e-2 6.131705994911e-2 1.014851167676e-2 3.511640523314e-2 9.930691741031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.153286591901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585718325047e-1 5.268458145545e-1 3.841612849717e-1 7.664651084700e-1 4.047873638527e-1 4.894212739947e-1 2.701132083568e-1 5.326230643008e-1 1.076993929793e-1 4.695053772918e-2 1.336704445396e-2 7.342736925361e-2 7.885329647869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107527772741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661807393793e-1 5.130419693806e-1 3.768717531583e-1 8.260299677509e-1 3.892933621451e-1 4.569133082651e-1 2.558497704213e-1 5.307987530343e-1 9.897546907692e-2 4.076496882181e-2 1.223875428813e-2 6.383965219913e-2 7.672930481995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072128671890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748045545060e-1 5.271546789654e-1 3.646920106851e-1 8.084496007845e-1 4.032761145921e-1 5.352456327572e-1 2.155403062145e-1 4.628080296218e-1 6.158174583310e-2 6.209303688348e-2 1.131869472929e-2 3.754844294603e-2 1.076158233714e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087491143058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.524195634317e-1 5.488566299476e-1 3.882272962850e-1 7.558582903176e-1 4.050644187362e-1 4.698243051980e-1 2.354905687016e-1 5.421117823629e-1 1.063793754854e-1 4.459148697968e-2 1.293778616576e-2 6.168020532924e-2 6.404943411710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078811951892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564872957417e-1 5.490859763465e-1 4.191551269656e-1 7.809045417256e-1 3.884793238376e-1 4.909561790918e-1 2.185033149132e-1 5.289736107468e-1 8.068108014550e-2 4.167694181625e-2 8.302526505143e-3 5.349681769299e-2 6.210921636307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035572989344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755367833817e-1 5.329549241235e-1 4.023173337393e-1 8.070473371853e-1 3.812823380559e-1 4.788794141964e-1 1.937552243015e-1 5.288593662177e-1 7.554783524383e-2 3.983948419961e-2 8.188539649291e-3 4.780902982379e-2 6.355537922566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050750264044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.521021676272e-1 5.311570534910e-1 4.325726683054e-1 7.544967708493e-1 4.391891892196e-1 5.292048164240e-1 2.049497595671e-1 5.249206892045e-1 4.965850926036e-2 3.983237099516e-2 2.317273528529e-3 4.094259109981e-2 4.940640447176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063017580836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626892995873e-1 5.417358413961e-1 4.190008594090e-1 7.754073688563e-1 4.045240255031e-1 4.896569166874e-1 2.070269376755e-1 5.287344470297e-1 7.497001748024e-2 3.988376149818e-2 7.651026470779e-3 5.291903760580e-2 5.881804163671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035130610301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756536167763e-1 5.312483581770e-1 3.721326598845e-1 8.138634655784e-1 4.210161050562e-1 5.520684280061e-1 1.914632176682e-1 4.526394569360e-1 5.331353488072e-2 5.159804200532e-2 7.463156380235e-3 3.305653852361e-2 7.961403042893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018212725782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666657155518e-1 5.228062734988e-1 4.402826107236e-1 7.766122213199e-1 4.259118857134e-1 5.184301595006e-1 1.841626449071e-1 5.102501693190e-1 4.844258317651e-2 4.099103267325e-2 1.997436670803e-3 3.415303084264e-2 4.750696188434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023636005006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.638700759150e-1 5.259338135153e-1 4.326503626032e-1 7.604036819005e-1 4.427851300961e-1 5.174629799607e-1 1.839029059218e-1 5.176742226110e-1 4.780392106209e-2 4.074765983463e-2 1.932062804623e-3 4.038213656778e-2 4.808705221368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060026454241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.484353726300e-1 5.326859598607e-1 4.333827868022e-1 7.594604189736e-1 4.304142736307e-1 5.217767771146e-1 2.134554055585e-1 5.328680715359e-1 5.036668111684e-2 4.639781160989e-2 2.267977813650e-3 3.899629128134e-2 4.951862631266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022471186178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688676750690e-1 5.166361667830e-1 4.374996608499e-1 7.980828976232e-1 4.267929953729e-1 5.209272405672e-1 1.828086339518e-1 4.993735837999e-1 4.907791138781e-2 4.069283177196e-2 2.049449931239e-3 3.439653289315e-2 4.526560617684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991594120070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.537879663915e-1 5.464272029907e-1 3.864277298488e-1 7.607829565971e-1 4.213986106259e-1 5.494255526175e-1 1.944875702022e-1 4.650047646554e-1 5.099156775187e-2 5.934594364020e-2 8.382665105339e-3 3.361003871644e-2 6.152155092739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054143517526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203013876827e-1 5.696007486840e-1 3.909766292040e-1 6.833582618226e-1 4.036688170731e-1 4.968251158183e-1 2.581380251915e-1 5.400080764389e-1 8.055891278663e-2 5.504626527393e-2 2.549030248238e-2 6.857485693331e-2 6.159611813507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036192955300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703446141816e-1 5.319443361671e-1 3.711766463457e-1 8.018261770853e-1 4.260473193263e-1 5.286974959593e-1 2.035048318661e-1 4.624294855855e-1 4.953824918635e-2 5.897736233173e-2 1.173861365890e-2 3.437408791410e-2 8.559373569188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022992747933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611494929001e-1 5.413200227432e-1 4.037174347623e-1 7.534875283621e-1 3.946907898691e-1 4.776019694752e-1 2.071146352279e-1 5.284869297508e-1 8.059934678402e-2 4.650111863335e-2 1.213870201699e-2 5.535774201503e-2 6.082703539293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077735427695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.509986894293e-1 5.439044207738e-1 4.114492349510e-1 7.637489630679e-1 3.769136811008e-1 4.938083725324e-1 2.449069176867e-1 5.212001100276e-1 8.730069856462e-2 4.358064763010e-2 1.520438955345e-2 5.780409414664e-2 6.691520823096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052464623074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616877955196e-1 5.326618397967e-1 3.757105763802e-1 7.828551896872e-1 4.212310189484e-1 5.349250210861e-1 2.253594015853e-1 4.555461447623e-1 5.581197941542e-2 6.877782227382e-2 1.472446072363e-2 3.361328027971e-2 8.956009261510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034156354363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621646640129e-1 5.221327298196e-1 4.248553215048e-1 7.859546590434e-1 4.391999296292e-1 5.114328524439e-1 1.921557050056e-1 5.202338112588e-1 4.730060790250e-2 3.719848723681e-2 2.034803239849e-3 4.021613738276e-2 4.927664588289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037395479661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686756811433e-1 5.352180506276e-1 4.146121479781e-1 7.832450014114e-1 3.869432719708e-1 4.675858202687e-1 2.065279912538e-1 5.269930546829e-1 7.773042177709e-2 3.932732656111e-2 1.208689179930e-2 5.744571826438e-2 6.100410192260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056839228804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.473927172603e-1 5.443165645984e-1 4.148401211824e-1 7.411307803482e-1 3.983372143339e-1 4.879997003893e-1 2.294105909165e-1 5.237897355694e-1 8.130405806803e-2 4.126194841352e-2 1.378923643913e-2 6.691756496571e-2 6.634899631949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052955050715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.511487077974e-1 5.433666154664e-1 4.183762204714e-1 7.702103684125e-1 4.153824183785e-1 4.922587591384e-1 2.094063121973e-1 5.339402586628e-1 6.583827395532e-2 3.965922280326e-2 7.733370024471e-3 5.087520133605e-2 5.475932207097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050564739552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.492569597172e-1 5.346852280745e-1 4.357161077706e-1 7.416666503379e-1 4.323717671162e-1 5.307471587351e-1 2.076299137860e-1 5.308403852010e-1 5.093142954677e-2 4.543256271799e-2 2.218638197912e-3 3.962160180102e-2 4.944633655021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014223551119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678252382465e-1 5.184975617466e-1 4.371133522047e-1 7.882676267011e-1 4.268489729358e-1 5.246969721565e-1 1.812595135663e-1 5.013184104064e-1 4.924697324992e-2 3.779568043068e-2 1.922615978575e-3 3.388583067344e-2 4.554480282218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001900546252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744134728336e-1 5.358682889291e-1 4.009598754796e-1 7.721101824736e-1 4.334660453417e-1 5.424249686774e-1 1.757591227680e-1 4.633444534214e-1 4.864142914308e-2 4.982587132870e-2 6.432750503465e-3 3.534872265177e-2 6.330536270020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044678727568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.420456849601e-1 5.483226626546e-1 4.093447132704e-1 7.500542310905e-1 4.142434059459e-1 4.867323700016e-1 2.155481473870e-1 5.424621265475e-1 7.212177695147e-2 4.682843924997e-2 9.866661337564e-3 5.213737698939e-2 5.497113118209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031767235553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651170792617e-1 5.394528708839e-1 3.795161007873e-1 7.685032104982e-1 4.265755463330e-1 5.369953747911e-1 2.034618607241e-1 4.645541175835e-1 5.244427907049e-2 6.090919598908e-2 1.208437824791e-2 3.655567560048e-2 8.559754578194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017784943196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731115467612e-1 5.367685491912e-1 4.088145642728e-1 7.861186051648e-1 3.890366662786e-1 4.810378869673e-1 1.949822040801e-1 5.170846943556e-1 7.421438146118e-2 3.980901555060e-2 1.035486800940e-2 4.795134075248e-2 5.850062035025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053550414290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.497294260352e-1 5.444483775064e-1 4.200982908064e-1 7.552998457441e-1 4.031799023218e-1 4.847756726976e-1 2.166337659062e-1 5.311146720472e-1 7.423813379937e-2 4.166346600131e-2 1.077266741323e-2 5.955690596192e-2 6.203928804918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039878742994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.615372929112e-1 5.359340229780e-1 3.787987171715e-1 7.805036122815e-1 4.191187905521e-1 5.331107256373e-1 2.163233496190e-1 4.574256917254e-1 5.434253845085e-2 6.741124046010e-2 1.382661493871e-2 3.360526708840e-2 8.794087917946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036861284713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617649158605e-1 5.195540073359e-1 4.172139473975e-1 8.082650390090e-1 4.331158043990e-1 5.070412420448e-1 1.965373690609e-1 5.185876922808e-1 4.653773364629e-2 3.677689795927e-2 2.045595193860e-3 4.008400453434e-2 4.933703599092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041551918922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617602172709e-1 5.377633500290e-1 3.998375253293e-1 7.648741139352e-1 3.880183409641e-1 4.642690771109e-1 2.228397205804e-1 5.315929305901e-1 8.488256124561e-2 4.449042154053e-2 1.502255943049e-2 6.270839150524e-2 6.349270938999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084586392120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.428859418556e-1 5.422230637649e-1 4.032829495898e-1 7.494465701328e-1 3.952376384648e-1 4.855432914446e-1 2.530464529993e-1 5.319501039571e-1 8.635529734303e-2 4.328322085932e-2 1.658837734822e-2 6.803604595401e-2 6.670743840646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049253806421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.323785022225e-1 5.599987476846e-1 3.987698539341e-1 7.314971329623e-1 4.066679073868e-1 4.867584420317e-1 2.341989391970e-1 5.417873254735e-1 7.820826166942e-2 4.967506931281e-2 1.232825517859e-2 5.960288386070e-2 5.738248550680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061575990298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.471107470316e-1 5.380382748830e-1 4.335072640541e-1 7.543438120861e-1 4.277790449951e-1 5.241201262657e-1 2.149782514126e-1 5.303098861549e-1 5.379595262723e-2 4.647657786933e-2 2.363150171160e-3 3.880274570648e-2 4.995015704032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018109544503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642707969176e-1 5.195317369256e-1 4.366888780972e-1 7.864724694936e-1 4.278462497093e-1 5.267440893783e-1 1.842200792267e-1 5.007550708304e-1 4.892334934596e-2 3.975978666427e-2 2.040979863440e-3 3.598833302862e-2 4.486772502180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003089006146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694436016424e-1 5.367676901249e-1 3.954880915744e-1 7.745007573537e-1 4.344417622215e-1 5.431329966586e-1 1.801744641905e-1 4.611298019911e-1 4.884749493667e-2 5.286659476793e-2 6.872755944434e-3 3.597390760467e-2 6.344908713475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057734111099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.575463132732e-1 5.373292417704e-1 4.258083713823e-1 7.887914769271e-1 4.150131630475e-1 4.913079686484e-1 2.023367833208e-1 5.293009902265e-1 6.221985281867e-2 3.866178212401e-2 6.840846136892e-3 4.973618004866e-2 5.284114137436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026014578532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663491121674e-1 5.392785848825e-1 3.766171913490e-1 7.514799516449e-1 4.302902890732e-1 5.389730808950e-1 2.043118046249e-1 4.710328267996e-1 5.237860748131e-2 5.996004516589e-2 1.233993416978e-2 3.561344126992e-2 8.738970900834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025127394558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693129369959e-1 5.416196375182e-1 3.981244693672e-1 7.598045502226e-1 3.860755105860e-1 4.812012907348e-1 2.125252561110e-1 5.222930496248e-1 8.424396299807e-2 4.034642445521e-2 1.373566591179e-2 5.546244027686e-2 6.038219975542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056331191002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.471969260249e-1 5.449450913405e-1 4.102893067262e-1 7.413638246954e-1 3.998841413419e-1 4.833647589487e-1 2.305382905034e-1 5.243752019373e-1 8.433370338590e-2 4.560501559117e-2 1.416682177097e-2 6.354617306283e-2 6.672193567311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042876515121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.639892283706e-1 5.358007203986e-1 3.781437529548e-1 7.661038056544e-1 4.216077378722e-1 5.368442582090e-1 2.208518967730e-1 4.619863446753e-1 5.617741620822e-2 6.678162295010e-2 1.419652731545e-2 3.216168576746e-2 8.823151797230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038419630545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659159306573e-1 5.181972968286e-1 4.268312685637e-1 7.995998845559e-1 4.397672203935e-1 5.129515264580e-1 1.877703017853e-1 5.155454902332e-1 4.763914249111e-2 3.554672253795e-2 1.914506066728e-3 3.879722950354e-2 4.794311046962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031115804959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697481112157e-1 5.378174403542e-1 4.184521031878e-1 7.700795336767e-1 3.871670891725e-1 4.704270598158e-1 2.021753607847e-1 5.275886058355e-1 7.844773911966e-2 3.835503415343e-2 1.180412759707e-2 5.773048588656e-2 6.132311415970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040394297290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.510045199183e-1 5.432048623628e-1 4.223449835905e-1 7.451765993397e-1 3.921909804468e-1 4.882312622494e-1 2.188615676582e-1 5.222208912869e-1 7.782921408090e-2 4.165444953802e-2 1.279791461903e-2 5.999911926661e-2 6.487793293325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047940311916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614439980102e-1 5.354844932061e-1 4.317858768593e-1 7.694903812817e-1 4.243249214368e-1 5.020642677071e-1 1.976430639468e-1 5.271205080532e-1 5.614800571042e-2 3.867086266284e-2 4.924988599758e-3 4.790781352312e-2 5.093113091823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037612821212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.351824467205e-1 5.568575110594e-1 4.102982076930e-1 6.874172331865e-1 4.120067655187e-1 4.765239869252e-1 2.439095048091e-1 5.284433803556e-1 7.554367263839e-2 4.840219168637e-2 2.931238137930e-2 7.046936416545e-2 6.324617507404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993425270949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.447633023531e-1 5.584891704437e-1 3.940569711291e-1 7.131050672436e-1 4.312153753404e-1 5.389194392473e-1 1.981919246242e-1 4.751148137738e-1 5.201272767597e-2 6.892135365938e-2 1.274186675528e-2 3.501968297550e-2 7.087357572723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041235494401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678292644528e-1 5.149968255179e-1 4.492925538772e-1 7.998235023329e-1 4.358263396219e-1 5.119462804083e-1 1.839463011782e-1 5.077655414652e-1 4.885847445414e-2 3.643906007829e-2 1.928055277004e-3 3.576170842792e-2 4.682158730963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010815141868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790941332587e-1 5.110401681514e-1 4.351443169499e-1 8.138515516711e-1 4.367829003975e-1 4.895250761855e-1 1.709006176713e-1 5.087749015483e-1 4.445814400230e-2 3.665795563923e-2 1.756453940264e-3 3.556904148413e-2 4.725988096873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039734967030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621016318435e-1 5.195445776340e-1 4.418675311874e-1 7.821455357119e-1 4.342581768178e-1 5.178245216343e-1 1.925601613370e-1 5.074917782292e-1 4.836238319241e-2 4.450919415502e-2 1.886384175767e-3 3.974994226065e-2 4.743314885085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044165990111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624377547981e-1 5.152962130932e-1 4.305287180725e-1 8.070783378458e-1 4.352966840124e-1 5.116469618159e-1 1.950399228970e-1 5.153104625229e-1 4.882087185006e-2 3.716736055265e-2 2.030478070682e-3 3.507040224553e-2 4.844182233460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001642879906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758353709851e-1 5.166327214021e-1 4.364816839440e-1 7.853706032725e-1 4.426796067092e-1 5.038649488854e-1 1.708105706374e-1 5.010397958854e-1 4.698134474108e-2 4.011097360900e-2 1.732408967607e-3 3.451113292537e-2 4.559171794173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042359646347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.491451077109e-1 5.318979219863e-1 4.385108745544e-1 7.482899975697e-1 4.282801265331e-1 5.192668748272e-1 2.100483143504e-1 5.315505953258e-1 5.074433755693e-2 4.830571551026e-2 1.943834219712e-3 3.454421651208e-2 4.983172968980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005631786144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.529015549413e-1 5.511062670822e-1 4.230713178135e-1 7.270506012609e-1 3.858178511860e-1 4.983042445375e-1 2.083410319750e-1 5.007338390390e-1 7.064319836224e-2 3.859264330777e-2 1.454721981298e-2 6.846290904233e-2 6.605910778362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042603423733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649053340880e-1 5.160966648407e-1 4.274212630549e-1 8.078948373127e-1 4.391416755144e-1 5.138725970009e-1 1.902865709129e-1 5.127094574356e-1 4.781037775618e-2 3.564761084335e-2 1.944823783380e-3 3.669068959224e-2 4.818152159760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992505371103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801636163362e-1 5.163112827362e-1 4.337475196339e-1 7.829577945154e-1 4.320746779412e-1 5.044991800280e-1 1.689668301418e-1 5.071974617096e-1 4.697285070557e-2 3.847195178806e-2 1.802358205467e-3 3.312214714482e-2 4.621770021631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003777959312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777130337638e-1 5.157369209441e-1 4.354007965159e-1 7.864863509895e-1 4.419458388716e-1 4.999243245938e-1 1.710476490778e-1 5.074974433397e-1 4.613075617052e-2 3.583647707204e-2 1.756874521980e-3 3.748179097610e-2 4.681970247558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032650451022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.540726999323e-1 5.410737676015e-1 4.230912036617e-1 7.326072325643e-1 3.816491293738e-1 5.056436503765e-1 2.330329442138e-1 4.851423325434e-1 7.811136377313e-2 4.195489342381e-2 2.109899655417e-2 6.763463153818e-2 6.753760546578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055430345846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.505803187335e-1 5.402273026134e-1 4.024340565521e-1 7.146833282535e-1 4.304195797467e-1 5.155712139109e-1 2.412248960598e-1 4.748799593839e-1 5.889753010904e-2 8.181320555797e-2 2.441077352826e-2 3.364371568446e-2 8.664446571290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055951128021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.554447961545e-1 5.193769845070e-1 4.404023365395e-1 7.950754014964e-1 4.314917174233e-1 5.147614063969e-1 2.038147139472e-1 5.199676673411e-1 5.030429665477e-2 3.648751068730e-2 1.874136955673e-3 3.822454892591e-2 4.872561099124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006288974307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784053842988e-1 5.126397969458e-1 4.348760096612e-1 8.024313495393e-1 4.355698437307e-1 4.907281622605e-1 1.722003008008e-1 5.115136346197e-1 4.475037694536e-2 3.580566546263e-2 1.833055015286e-3 3.838603277762e-2 4.714936224961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034908901274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627637637572e-1 5.185759763518e-1 4.403631635248e-1 7.860374087106e-1 4.270511590461e-1 5.227166308987e-1 1.919231268960e-1 5.053666536163e-1 4.867737998973e-2 4.443791640042e-2 1.852171154583e-3 3.809456364821e-2 4.704898727977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042918710157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608211781429e-1 5.188036345809e-1 4.214119789044e-1 7.970378634226e-1 4.454610211745e-1 5.242732737417e-1 1.945078631405e-1 5.047752648559e-1 4.890495090947e-2 3.874055554656e-2 1.911718674697e-3 3.760561717338e-2 4.866378988987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005603603176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747122342115e-1 5.154072574681e-1 4.365236060373e-1 7.928303005851e-1 4.418560005704e-1 5.033690386804e-1 1.719500227474e-1 5.014519963405e-1 4.683084326033e-2 3.879265140089e-2 1.734098344537e-3 3.448692853131e-2 4.565862499836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043720540961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.483152228646e-1 5.321658821501e-1 4.394518655880e-1 7.462097561749e-1 4.295968974753e-1 5.202015203528e-1 2.103773657814e-1 5.297262767672e-1 5.117546210918e-2 4.989968811877e-2 1.884037196168e-3 3.534836258951e-2 4.936820379360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039115381415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.504068590384e-1 5.435036627184e-1 4.168272319094e-1 7.223721465890e-1 3.922387848219e-1 5.010738072877e-1 2.411224473171e-1 4.908236018740e-1 7.848069671331e-2 4.294280186656e-2 2.359964924664e-2 6.929796498600e-2 6.642572704637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040388651015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.615672222151e-1 5.195789264767e-1 4.263375999628e-1 7.943626795724e-1 4.394262312033e-1 5.195434318879e-1 1.955824352281e-1 5.084848304652e-1 4.917523380762e-2 3.860515648638e-2 1.977414361371e-3 3.711702697000e-2 4.863046237789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996124212353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792355990440e-1 5.155734010911e-1 4.323926052092e-1 7.901700776102e-1 4.323757447880e-1 5.035151426284e-1 1.705330618568e-1 5.060692720498e-1 4.687773552957e-2 3.781586598940e-2 1.842659312623e-3 3.362570591424e-2 4.609734133010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007814260820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761477023791e-1 5.154038478940e-1 4.377620498096e-1 7.895347972575e-1 4.429546376979e-1 4.986158212237e-1 1.713544227510e-1 5.080697141862e-1 4.610800236737e-2 3.527842453692e-2 1.756153324723e-3 3.797541306795e-2 4.685327432436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996027927210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538053657375e-1 5.517913785670e-1 4.294600513389e-1 7.286099282374e-1 3.856030919038e-1 4.926616470435e-1 1.969594251111e-1 5.188205570310e-1 6.601207847528e-2 3.908286501624e-2 1.130361717437e-2 6.074048356610e-2 6.117743800738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039735864539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.490338413968e-1 5.461428931827e-1 3.970377583189e-1 7.082784174456e-1 4.260986561972e-1 5.206973395222e-1 2.329348555887e-1 4.792222986797e-1 5.675057289413e-2 7.991541346778e-2 2.231010938810e-2 3.423293421672e-2 8.708077424076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050278170476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614581824633e-1 5.178853395256e-1 4.403419723584e-1 8.029674376183e-1 4.332258565524e-1 5.089798324154e-1 1.962444584757e-1 5.170278368911e-1 4.884655963424e-2 3.536729176654e-2 1.917243132843e-3 3.726574011838e-2 4.875041952408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001871425369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778830815915e-1 5.150377836284e-1 4.363446050339e-1 7.896878967812e-1 4.357546619127e-1 4.915324774870e-1 1.717006093112e-1 5.134859872897e-1 4.487261521402e-2 3.577347181440e-2 1.810669062175e-3 4.024029374356e-2 4.774727249940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034379707077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635156135750e-1 5.204719722543e-1 4.423415037062e-1 7.827814221706e-1 4.280934745966e-1 5.173566757260e-1 1.909247127493e-1 5.134258536868e-1 4.941113578141e-2 3.996309966637e-2 1.824156480792e-3 3.615326280212e-2 4.811682388165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033753015165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.639830434568e-1 5.185622739949e-1 4.282928416443e-1 7.856434185496e-1 4.462949426245e-1 5.178597768583e-1 1.862666127521e-1 5.141096922930e-1 4.724882709834e-2 3.865491142813e-2 1.895425815804e-3 3.674492769491e-2 4.819632095448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011316935829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767454363684e-1 5.118277580802e-1 4.362343192511e-1 8.136127475841e-1 4.425343711715e-1 4.995849914170e-1 1.696791233617e-1 4.977453773418e-1 4.653459590608e-2 3.632090590011e-2 1.687485956456e-3 3.345732368985e-2 4.535249980100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051707625491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.421242259277e-1 5.336148836934e-1 4.460463556159e-1 7.344166201134e-1 4.268008062121e-1 5.169377460339e-1 2.199133155605e-1 5.377017635392e-1 5.286155931889e-2 4.956990739563e-2 1.851163489393e-3 3.947243224736e-2 5.039684634383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006395099720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724493467287e-1 5.354437287036e-1 4.364833576348e-1 7.728706382194e-1 4.133401270594e-1 4.844482904068e-1 1.757952677212e-1 5.210040053321e-1 5.501541036383e-2 3.668002524674e-2 5.365671426907e-3 4.655944189867e-2 5.093978897806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013991296135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687937756360e-1 5.192945312776e-1 4.348301572330e-1 7.788737335332e-1 4.425071563828e-1 5.077835873673e-1 1.766550925462e-1 5.147206799535e-1 4.681387153579e-2 3.592327444504e-2 1.810121448105e-3 3.843668794008e-2 4.754862683622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994535623091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828702734237e-1 5.125434023262e-1 4.273307426898e-1 8.033835858487e-1 4.292265205662e-1 5.026502926601e-1 1.705576409656e-1 5.042940914141e-1 4.690495442020e-2 3.476315659622e-2 1.700859388955e-3 3.253845476874e-2 4.577164802241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003361222372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774077236842e-1 5.173038048074e-1 4.366953658791e-1 7.806890581852e-1 4.434032525713e-1 5.004827984412e-1 1.693092484014e-1 5.107525011100e-1 4.596877356396e-2 3.463633642267e-2 1.638695915716e-3 3.744298366795e-2 4.763067972151e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.831161213690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190683896351e0 4.267762962847e-1 9.086506705079e-1 1.729392025580e0 1.031077815329e0 2.628134408659e-1 -4.110368019735e-2 2.178980666779e-1 2.872838565723e-2 1.517222830514e-2 1.788973210340e-2 1.534073817892e-2 2.784159804624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.735694173223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.156748171458e0 4.591865190814e-1 8.351246173149e-1 1.735904249960e0 7.721378579451e-1 3.024917567824e-1 -1.962060526983e-3 3.509812532238e-1 3.612122333902e-2 1.778218866977e-2 1.937322375655e-2 1.836241359651e-2 3.344275862229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.754503759340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176914333740e0 4.477140874175e-1 8.323810749861e-1 1.743520296881e0 8.239328648772e-1 2.984416934365e-1 -1.142347244758e-2 3.219166040042e-1 3.435661334454e-2 1.736614950453e-2 1.940015206453e-2 1.717773976862e-2 3.280562176376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.581480010882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.136646543285e0 5.094761956271e-1 5.720257825858e-1 1.693392637183e0 5.602241884110e-1 4.397097593071e-1 6.831250000201e-2 4.506968153148e-1 4.107603830313e-2 2.387283584526e-2 2.006861693929e-2 2.331294941155e-2 4.266514866714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.601425708659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.142241104301e0 5.020569777128e-1 6.054817261751e-1 1.691881750751e0 5.903137282126e-1 4.329209124144e-1 6.150461144951e-2 4.270582317520e-1 4.039575348090e-2 2.319215566909e-2 1.984732094981e-2 2.253581403805e-2 4.199562175230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.597445380150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.152560495745e0 4.973461138537e-1 5.660807498750e-1 1.701643983526e0 5.990427745329e-1 4.320273707046e-1 5.896655087737e-2 4.416136621085e-1 4.088331894251e-2 2.375274877909e-2 1.944630523635e-2 2.347811237197e-2 4.060319359693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.328615230027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.859888577654e-1 6.655624190341e-1 2.745907448938e-1 1.509243726788e0 3.309698664866e-1 6.611024862066e-1 1.830169240794e-1 6.251318862753e-1 5.182332970078e-2 3.578097900932e-2 1.645541120730e-2 3.439460885581e-2 5.455398972522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.323547147217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.887183100271e-1 6.644512067490e-1 2.955695068233e-1 1.504523166428e0 2.931102564755e-1 6.481816004124e-1 1.745216347243e-1 6.642854419446e-1 5.228111791610e-2 3.478415991550e-2 1.633422421300e-2 3.404797225317e-2 5.273854933489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.343316665581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.871550221049e-1 6.589289973064e-1 3.020512806243e-1 1.495151769910e0 3.474727759499e-1 6.750642997079e-1 1.789730278294e-1 6.079357663826e-1 5.106472612437e-2 3.517532365363e-2 1.614190936968e-2 3.360801991805e-2 5.459374669933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.318246536838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.057171924895e-1 6.608378304402e-1 2.730004132186e-1 1.520168256805e0 2.803821356893e-1 6.467632589856e-1 1.665466468866e-1 6.760119393152e-1 5.230793951763e-2 3.469344711940e-2 1.616753044232e-2 3.378175885842e-2 5.186818707023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.318119887489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.969325255791e-1 6.646529263606e-1 2.787963997042e-1 1.513926490000e0 2.831403120150e-1 6.560475817132e-1 1.747714175331e-1 6.586524061008e-1 5.220974044573e-2 3.514781731523e-2 1.615286991353e-2 3.445999142001e-2 5.322940938854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.394988451427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.151837384236e-1 6.310004228583e-1 3.870120987399e-1 1.532850471241e0 3.847055741896e-1 5.738300808781e-1 1.576663215171e-1 6.284490392406e-1 5.263357136027e-2 3.267233093992e-2 1.667282044193e-2 3.199551686387e-2 5.031646473269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.422162231408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.003859917348e-1 6.234957526016e-1 4.898122460611e-1 1.506352128303e0 3.885804251329e-1 5.285473867189e-1 1.563193160206e-1 6.492686861436e-1 5.248187875896e-2 2.981297381644e-2 1.634200726153e-2 3.048190414387e-2 5.028153471064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.387740737680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">8.896564125478e-1 6.411041288184e-1 4.477169757403e-1 1.505005775860e0 3.354931710919e-1 5.564723525734e-1 1.660676132453e-1 6.627597257139e-1 5.341936152843e-2 3.184626456866e-2 1.669646227719e-2 3.180240861732e-2 4.970008509781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.334814736583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.011030759267e-1 6.597992541755e-1 3.369750610080e-1 1.519699551221e0 2.744773371067e-1 6.113216761028e-1 1.724028056566e-1 6.696714288490e-1 5.291586576045e-2 3.496647230911e-2 1.661989739222e-2 3.374459233457e-2 5.111771874022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.356654453137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.130036808959e-1 6.506439010886e-1 3.310243009500e-1 1.525970146491e0 3.262376069080e-1 6.140282513440e-1 1.767300126857e-1 6.294571937010e-1 5.312999746864e-2 3.340331898270e-2 1.679155052626e-2 3.398240033133e-2 5.225209176385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.350814214157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.193353344650e-1 6.502439653973e-1 3.332739542220e-1 1.524263487419e0 3.041414375721e-1 6.122983848140e-1 1.724117699854e-1 6.467001044705e-1 5.374340898313e-2 3.316595491005e-2 1.677993863684e-2 3.399286627673e-2 5.046360700501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.396383315412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.154796382432e-1 6.293737341201e-1 4.043194074011e-1 1.525603082814e0 3.713957009707e-1 5.724427861173e-1 1.599606024953e-1 6.344735661929e-1 5.267810952030e-2 3.131370366709e-2 1.660935823139e-2 3.174622022540e-2 5.098740541389e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-6.986039173342e-4" y3="-1.090435755037e-2" z3="-6.933290768943e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244172567543e0" y3="7.183982686189e-1" z3="-1.174230081309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113468035852e0" y3="1.863694555992e0" z3="4.976495771000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.062110129894e-1" y3="2.802614105750e0" z3="2.271647609199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511635401270e0" y3="-1.749589242097e-1" z3="3.460780638664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.032357524463e0" y3="6.460631428226e-1" z3="3.910030502447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.156437775252e0" y3="2.193041638413e0" z3="2.026094172417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464356345633e0" y3="2.943126069838e0" z3="9.549402398633e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916800900906e0" y3="-8.152527078524e-3" z3="1.449970405538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.810014364328e0" y3="6.576056315115e-1" z3="1.775570549264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.755289768319e0" y3="2.153837349602e0" z3="-1.628109202022e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.729986606146e0" y3="2.835323401645e0" z3="3.508551076686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368521863993e0" y3="-7.991574506237e-3" z3="-3.413651100112e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130016232338e0" y3="7.103200308614e-1" z3="-1.358670438458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213047332921e0" y3="1.896637429451e0" z3="4.705640880536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.472255654821e0" y3="2.807202257572e0" z3="2.465266258914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870455585018e0" y3="-1.794433001236e-1" z3="3.347922369562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.424458301438e0" y3="6.645187519598e-1" z3="3.217481362751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.524756626537e0" y3="2.179814442635e0" z3="1.554623623678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828562901709e0" y3="2.944198113116e0" z3="9.163204218126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228854458851e1" y3="-7.363486142368e-3" z3="-1.590598191805e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.118806326614e1" y3="6.525818944519e-1" z3="2.158581470471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112202372773e1" y3="2.165449727667e0" z3="5.752216940547e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214939748870e1" y3="2.800692854235e0" z3="2.567541181368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473897540231e1" y3="-1.369324809086e-2" z3="-8.357764858897e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350792411069e1" y3="7.081383803366e-1" z3="-8.535386075388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352513802350e1" y3="1.964637404392e0" z3="3.128862475837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483022935890e1" y3="2.803982400020e0" z3="1.980653717463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727711679295e1" y3="-2.127491869383e-1" z3="4.417040120672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576330851010e1" y3="6.877216968308e-1" z3="4.029960826311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589235655854e1" y3="2.192525575006e0" z3="1.858243371977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719530975762e1" y3="2.933094747860e0" z3="9.065460899419e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965450977180e1" y3="-9.448589150527e-3" z3="5.015463845433e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.857079069524e1" y3="6.560837337662e-1" z3="2.450612035317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849971014571e1" y3="2.151331318479e0" z3="-2.984662738509e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.942130341664e1" y3="2.852817169187e0" z3="3.943787806569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.553164342515e-2" y3="4.302887850151e0" z3="5.351175522999e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227522854925e0" y3="5.034773901548e0" z3="4.638499204804e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226496625656e0" y3="6.374301394199e0" z3="6.287892791727e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.289656173931e-3" y3="7.086229794458e0" z3="-4.385134220271e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450499436864e0" y3="4.256855340238e0" z3="8.960216839355e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227833482919e0" y3="4.963864099638e0" z3="1.371558547384e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217982231055e0" y3="6.375325730708e0" z3="-3.425240786780e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.335301246603e0" y3="7.027131511716e0" z3="1.580797204601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.804657819089e0" y3="4.346125373779e0" z3="1.831540831637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678175601715e0" y3="4.956900641060e0" z3="-2.216748719094e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.668062515647e0" y3="6.242715471533e0" z3="1.743182591505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.042380960925e0" y3="7.020908148984e0" z3="2.183756833262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.446919203019e0" y3="4.310523874532e0" z3="8.211772391599e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138457871603e0" y3="5.046015031471e0" z3="5.949879348031e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148395781743e0" y3="6.374199366850e0" z3="3.927369114664e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366196464213e0" y3="7.087354007316e0" z3="-3.999172466334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822366210999e0" y3="4.254369469759e0" z3="-1.019578999345e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600017003136e0" y3="4.965839038433e0" z3="1.609643121601e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585389328888e0" y3="6.375435471880e0" z3="-2.360782624189e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.697000208960e0" y3="6.997568014408e0" z3="2.110438712147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217267572399e1" y3="4.332845342737e0" z3="1.699995198745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104026600520e1" y3="4.960248414294e0" z3="-1.672826680780e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107233071469e1" y3="6.249478378799e0" z3="1.501933411932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238191098227e1" y3="7.031082380147e0" z3="1.109063829086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483963804402e1" y3="4.317403295339e0" z3="1.350406644182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350608485093e1" y3="5.072055885371e0" z3="1.148560659531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351576296704e1" y3="6.380195966941e0" z3="7.455905317971e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473791470912e1" y3="7.091245155759e0" z3="-6.561408440180e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718908808572e1" y3="4.251609507824e0" z3="5.071062651274e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597297187128e1" y3="4.966080726785e0" z3="-5.513696777128e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596494268073e1" y3="6.368354771653e0" z3="-1.265614745652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700002307788e1" y3="7.041458145838e0" z3="4.241462570890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954546350718e1" y3="4.352301473104e0" z3="2.274526641668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840650304969e1" y3="4.964733295812e0" z3="-8.477945045707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848600419664e1" y3="6.195516425150e0" z3="4.137128520821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978195083017e1" y3="7.049924740655e0" z3="2.729461934412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.664778215463e-2" y3="8.368809458834e0" z3="1.888217994904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.324384423621e0" y3="9.177299595389e0" z3="1.241060366211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.330390043956e0" y3="1.068801592209e1" z3="9.528847549718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.178262044875e-2" y3="1.146794716558e1" z3="1.725900572077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.381837772086e0" y3="8.549762684615e0" z3="6.054720718438e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.334205152722e0" y3="9.133211241980e0" z3="2.614881497357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356130184491e0" y3="1.073755636054e1" z3="2.782938614523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464665334520e0" y3="1.134129445887e1" z3="-1.155956106521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991837916802e0" y3="8.559381008715e0" z3="1.139100256218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678658439715e0" y3="9.346214434717e0" z3="1.515758536389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685260293463e0" y3="1.063670877814e1" z3="-1.835949887757e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898523281243e0" y3="1.134884922468e1" z3="-3.347083907313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384628492927e0" y3="8.363508575526e0" z3="2.118515636068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.038573553299e0" y3="9.159345967163e0" z3="2.098768272530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.016248975100e0" y3="1.072478358191e1" z3="2.211836447897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389016123251e0" y3="1.146985168011e1" z3="1.469456387394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.715434923375e0" y3="8.574678242779e0" z3="1.894276910081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.679808644897e0" y3="9.186509636981e0" z3="7.055911567202e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.692880340936e0" y3="1.069504120218e1" z3="9.501895409816e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832217004154e0" y3="1.134508385500e1" z3="-1.990529878382e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235071282828e1" y3="8.549266609172e0" z3="4.564831622960e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107150494434e1" y3="9.354463361093e0" z3="1.847588560365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105371605705e1" y3="1.063859698073e1" z3="-3.352834641482e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226798079476e1" y3="1.134447501117e1" z3="-8.250708069796e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475918253744e1" y3="8.372108260808e0" z3="1.809767519732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341369170903e1" y3="9.110999266526e0" z3="2.276846302061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.334827041544e1" y3="1.076532702363e1" z3="3.450370951292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477975843302e1" y3="1.148278029283e1" z3="2.120497842269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710233439265e1" y3="8.600819404690e0" z3="2.807139466360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603100852745e1" y3="9.180049802266e0" z3="5.859447266269e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606026567909e1" y3="1.068682612168e1" z3="7.702328594523e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719801794504e1" y3="1.133947116069e1" z3="-4.347181735028e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972515472221e1" y3="8.551776709336e0" z3="9.045085407431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842710114220e1" y3="9.316122376279e0" z3="9.564659949191e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842563191238e1" y3="1.063562014147e1" z3="-5.426737113206e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964504163813e1" y3="1.134660231467e1" z3="-1.190896556334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.739673571308e-4" y3="1.276560968896e1" z3="-4.298131647530e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234471077394e0" y3="1.348064434829e1" z3="-7.729623624030e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.253695886059e0" y3="1.479543774002e1" z3="4.248076447061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.071091323967e-2" y3="1.553845561175e1" z3="5.103589217702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448401785833e0" y3="1.265313345586e1" z3="3.543120147463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.130386723520e0" y3="1.341179335480e1" z3="3.876859938333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.151789366145e0" y3="1.492676692743e1" z3="2.893202777284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450979927682e0" y3="1.571779520293e1" z3="5.097845465650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913977840505e0" y3="1.275825083743e1" z3="-3.645016978996e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.787167642634e0" y3="1.340219435822e1" z3="4.287787097338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.789365470564e0" y3="1.494384985391e1" z3="5.041132943569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852590526544e0" y3="1.555200944490e1" z3="2.143956460993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361601508140e0" y3="1.276525215854e1" z3="-1.640354283636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140235271929e0" y3="1.348032585284e1" z3="1.028203441709e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139133390960e0" y3="1.481067245111e1" z3="1.630723517961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437120779510e0" y3="1.552940072967e1" z3="4.079019393312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811278279085e0" y3="1.264720867091e1" z3="4.153919327857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.506653922368e0" y3="1.341846724025e1" z3="3.137066967115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.500009356174e0" y3="1.493615990193e1" z3="3.956652750258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812015671433e0" y3="1.571136181515e1" z3="4.722838153904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228951651412e1" y3="1.275749118526e1" z3="-6.239629194403e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115133984106e1" y3="1.339946604070e1" z3="4.751304677802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114365236383e1" y3="1.494733789029e1" z3="4.988137973383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222218059126e1" y3="1.553012164399e1" z3="4.016368144844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472533244417e1" y3="1.276594244063e1" z3="-8.254292910731e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350559626176e1" y3="1.348091636871e1" z3="4.921680770034e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351123169164e1" y3="1.480599933227e1" z3="2.180757678342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479476127264e1" y3="1.556252949295e1" z3="1.945515785551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719499332057e1" y3="1.265751468267e1" z3="4.011631068714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587863526394e1" y3="1.340720468775e1" z3="3.935261104528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.586259189647e1" y3="1.494295569323e1" z3="4.807758960324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719629734835e1" y3="1.572157390584e1" z3="4.657542581760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965416245565e1" y3="1.275677162826e1" z3="-6.263090285172e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851996353660e1" y3="1.340967349876e1" z3="4.181127881622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.853414576449e1" y3="1.494397376471e1" z3="4.926558616617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960681180442e1" y3="1.557469088495e1" z3="1.487435075782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.977955193647e-2" y3="1.708408842507e1" z3="8.696679451541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268732902421e0" y3="1.781937125872e1" z3="6.590408526464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230822098984e0" y3="1.914593868512e1" z3="-4.950622480680e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.561652513258e-4" y3="1.985463913021e1" z3="2.280117238485e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449035762537e0" y3="1.702047117490e1" z3="-1.188848287651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245810178222e0" y3="1.773347011586e1" z3="-1.918094641603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219254397349e0" y3="1.913919293745e1" z3="-4.303520432511e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446540750295e0" y3="1.984397112888e1" z3="-6.278398056199e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.794170245153e0" y3="1.704547068020e1" z3="6.163747972738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680657688808e0" y3="1.773092697140e1" z3="-5.472041966967e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685572937721e0" y3="1.914690038015e1" z3="-1.218228884062e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910417672720e0" y3="1.984977754115e1" z3="-1.764611984088e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.485115912726e0" y3="1.703689664466e1" z3="6.930549860214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115776505011e0" y3="1.786672053452e1" z3="9.598079843715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142699113276e0" y3="1.915856164888e1" z3="-2.051749204921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368101914317e0" y3="1.984909690742e1" z3="-5.720697250523e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825498835017e0" y3="1.701833505993e1" z3="-9.976672575436e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604295093457e0" y3="1.773726257763e1" z3="-1.508498962890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592720991269e0" y3="1.914260195363e1" z3="-1.902377495485e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814038241263e0" y3="1.984519528306e1" z3="-4.499416614125e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217095017220e1" y3="1.704263058365e1" z3="7.088716690495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104004650725e1" y3="1.773850713587e1" z3="-1.546959763456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105872444921e1" y3="1.914378744257e1" z3="-1.033994997595e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228004075777e1" y3="1.985049750798e1" z3="-1.543598619511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484285765307e1" y3="1.705173759542e1" z3="5.617146129532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354886432338e1" y3="1.783803893402e1" z3="7.969607625336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350357313185e1" y3="1.915715002255e1" z3="-1.574284105581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474083906462e1" y3="1.984700221885e1" z3="-3.336273125031e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719094625150e1" y3="1.701826735247e1" z3="-1.110836764867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596750386151e1" y3="1.772705711743e1" z3="-3.383565053853e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596100043841e1" y3="1.914489518986e1" z3="-1.331803285936e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718056727855e1" y3="1.984676281054e1" z3="-1.218039481061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958283980685e1" y3="1.705046092978e1" z3="2.872664880689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842886509124e1" y3="1.772300575164e1" z3="4.140873838729e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842831224004e1" y3="1.914974542803e1" z3="7.815962209931e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964657429855e1" y3="1.985005814920e1" z3="-1.891274604830e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.406695004176e-1" y3="1.636821118665e1" z3="-8.415240158992e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.199351644033e0" y3="1.652132782136e1" z3="-6.976795583319e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.338704284437e1" y3="1.649328424852e1" z3="-7.276615875562e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.452326329705e0" y3="1.422901323978e1" z3="-5.332153964333e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.903407725281e0" y3="1.420712261882e1" z3="-5.540125309659e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.717202974875e1" y3="1.421267568408e1" z3="-5.345898736298e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287222101173e-1" y3="9.908180520290e0" z3="-2.027551640070e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.284584715475e0" y3="9.864811658834e0" z3="-2.019698219595e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.459428669846e1" y3="9.933012108412e0" z3="-1.965300384663e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.719740991887e0" y3="7.796977849405e0" z3="-1.967916096050e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.097514007319e1" y3="7.836155431218e0" z3="-1.878805440076e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.832461228221e1" y3="7.661482417598e0" z3="-2.655981284985e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.322504021893e0" y3="3.355953440979e0" z3="-2.761917484960e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.078696144462e0" y3="3.370816043509e0" z3="-2.621202027023e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350219382142e1" y3="3.441105263100e0" z3="-2.225345418827e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.362665937758e0" y3="1.334079049023e0" z3="-2.380555908364e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.757562481001e0" y3="1.331773948073e0" z3="-2.340228062825e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709192327419e1" y3="1.281118593886e0" z3="-2.612208711890e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0007,-.0109,-.0069;-1.2442,.7184,-.0117;-1.1135,1.8637,.0498;.1062,2.8026,.0227;2.5116,-.175,.0346;1.0324,.6461,.0391;1.1564,2.193,.0203;2.4644,2.9431,.0095;4.9168,-.0082,.0014;3.81,.6576,.0178;3.7553,2.1538,-.0002;4.73,2.8353,.0351;7.3685,-.008,-.0034;6.13,.7103,-.0136;6.213,1.8966,.0471;7.4723,2.8072,.0247;9.8705,-.1794,.0335;8.4245,.6645,.0322;8.5248,2.1798,.0155;9.8286,2.9442,.0092;12.2885,-.0074,-.0002;11.1881,.6526,.0216;11.122,2.1654,.0058;12.1494,2.8007,.0257;14.739,-.0137,-.0084;13.5079,.7081,-.0085;13.5251,1.9646,.0313;14.8302,2.804,.0198;17.2771,-.2127,.0442;15.7633,.6877,.0403;15.8924,2.1925,.0186;17.1953,2.9331,.0091;19.6545,-.0094,.0005;18.5708,.6561,.0245;18.4997,2.1513,-.003;19.4213,2.8528,.0394;.0655,4.3029,.0054;-1.2275,5.0348,.0046;-1.2265,6.3743,.0006;.0023,7.0862,-.0044;2.4505,4.2569,.0009;1.2278,4.9639,.0014;1.218,6.3753,-.0003;2.3353,7.0271,.0158;4.8047,4.3461,.0183;3.6782,4.9569,-.0022;3.6681,6.2427,.0174;5.0424,7.0209,.0218;7.4469,4.3105,.0082;6.1385,5.046,.0059;6.1484,6.3742,.0004;7.3662,7.0874,-.004;9.8224,4.2544,-.0001;8.6,4.9658,.0016;8.5854,6.3754,-.0024;9.697,6.9976,.0211;12.1727,4.3328,.017;11.0403,4.9602,-.0017;11.0723,6.2495,.015;12.3819,7.0311,.0111;14.8396,4.3174,.0135;13.5061,5.0721,.0115;13.5158,6.3802,.0007;14.7379,7.0912,-.0007;17.1891,4.2516,.0001;15.973,4.9661,-.0006;15.9649,6.3684,-.0127;17,7.0415,.0424;19.5455,4.3523,.0227;18.4065,4.9647,-.0085;18.486,6.1955,.0414;19.782,7.0499,.0273;-.0266,8.3688,.0189;-1.3244,9.1773,.0124;-1.3304,10.688,.0095;-.0318,11.4679,.0173;2.3818,8.5498,.0061;1.3342,9.1332,.0261;1.3561,10.7376,.0278;2.4647,11.3413,-.0116;4.9918,8.5594,.0114;3.6787,9.3462,.0152;3.6853,10.6367,-.0018;4.8985,11.3488,-.0033;7.3846,8.3635,.0212;6.0386,9.1593,.021;6.0162,10.7248,.0221;7.389,11.4699,.0147;9.7154,8.5747,.0189;8.6798,9.1865,.0071;8.6929,10.695,.0095;9.8322,11.3451,-.002;12.3507,8.5493,.0046;11.0715,9.3545,.0185;11.0537,10.6386,-.0034;12.268,11.3445,-.0083;14.7592,8.3721,.0181;13.4137,9.111,.0228;13.3483,10.7653,.0345;14.7798,11.4828,.0212;17.1023,8.6008,.0281;16.031,9.18,.0059;16.0603,10.6868,.0077;17.198,11.3395,-.0043;19.7252,8.5518,.009;18.4271,9.3161,.0096;18.4256,10.6356,-.0001;19.645,11.3466,-.0012;.001,12.7656,-.0043;-1.2345,13.4806,-.0008;-1.2537,14.7954,.0425;.0307,15.5385,.051;2.4484,12.6531,.0354;1.1304,13.4118,.0388;1.1518,14.9268,.0289;2.451,15.7178,.051;4.914,12.7583,-.0036;3.7872,13.4022,.0429;3.7894,14.9438,.0504;4.8526,15.552,.0214;7.3616,12.7653,-.0016;6.1402,13.4803,.001;6.1391,14.8107,.0163;7.4371,15.5294,.0408;9.8113,12.6472,.0415;8.5067,13.4185,.0314;8.5,14.9362,.0396;9.812,15.7114,.0472;12.2895,12.7575,-.0062;11.1513,13.3995,.0475;11.1437,14.9473,.0499;12.2222,15.5301,.0402;14.7253,12.7659,-.0083;13.5056,13.4809,.0005;13.5112,14.806,.0218;14.7948,15.5625,.0195;17.195,12.6575,.0401;15.8786,13.4072,.0394;15.8626,14.943,.0481;17.1963,15.7216,.0466;19.6542,12.7568,-.0063;18.52,13.4097,.0418;18.5341,14.944,.0493;19.6068,15.5747,.0149;.0698,17.0841,.087;-1.2687,17.8194,.0659;-1.2308,19.1459,-.005;.0003,19.8546,.0002;2.449,17.0205,-.0119;1.2458,17.7335,-.0192;1.2193,19.1392,-.0004;2.4465,19.844,-.0063;4.7942,17.0455,.0616;3.6807,17.7309,-.0055;3.6856,19.1469,-.0012;4.9104,19.8498,-.0002;7.4851,17.0369,.0693;6.1158,17.8667,.096;6.1427,19.1586,-.0205;7.3681,19.8491,-.0006;9.8255,17.0183,-.01;8.6043,17.7373,-.0151;8.5927,19.1426,-.0019;9.814,19.8452,-.0045;12.171,17.0426,.0709;11.04,17.7385,-.0155;11.0587,19.1438,-.001;12.28,19.8505,-.0015;14.8429,17.0517,.0562;13.5489,17.838,.0797;13.5036,19.1572,-.0157;14.7408,19.847,-.0003;17.1909,17.0183,-.0111;15.9675,17.7271,-.0034;15.961,19.1449,-.0013;17.1806,19.8468,-.0122;19.5828,17.0505,.0287;18.4289,17.723,.0041;18.4283,19.1497,.0008;19.6466,19.8501,-.0019;-.9407,16.3682,-.8415;6.1994,16.5213,-.6977;13.387,16.4933,-.7277;2.4523,14.229,-.5332;9.9034,14.2071,-.554;17.172,14.2127,-.5346;.1287,9.9082,-.2028;7.2846,9.8648,-.202;14.5943,9.933,-.1965;3.7197,7.797,-.1968;10.9751,7.8362,-.1879;18.3246,7.6615,-.2656;-1.3225,3.356,-.2762;6.0787,3.3708,-.2621;13.5022,3.4411,-.2225;2.3627,1.3341,-.2381;9.7576,1.3318,-.234;17.0919,1.2811,-.2612;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="6">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-6.986039173342e-4" y3="-1.090435755037e-2" z3="-6.933290768943e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244172567543e0" y3="7.183982686189e-1" z3="-1.174230081309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113468035852e0" y3="1.863694555992e0" z3="4.976495771000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.062110129894e-1" y3="2.802614105750e0" z3="2.271647609199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511635401270e0" y3="-1.749589242097e-1" z3="3.460780638664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.032357524463e0" y3="6.460631428226e-1" z3="3.910030502447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.156437775252e0" y3="2.193041638413e0" z3="2.026094172417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464356345633e0" y3="2.943126069838e0" z3="9.549402398633e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916800900906e0" y3="-8.152527078524e-3" z3="1.449970405538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.810014364328e0" y3="6.576056315115e-1" z3="1.775570549264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.755289768319e0" y3="2.153837349602e0" z3="-1.628109202022e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.729986606146e0" y3="2.835323401645e0" z3="3.508551076686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368521863993e0" y3="-7.991574506237e-3" z3="-3.413651100112e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130016232338e0" y3="7.103200308614e-1" z3="-1.358670438458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213047332921e0" y3="1.896637429451e0" z3="4.705640880536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.472255654821e0" y3="2.807202257572e0" z3="2.465266258914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870455585018e0" y3="-1.794433001236e-1" z3="3.347922369562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.424458301438e0" y3="6.645187519598e-1" z3="3.217481362751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.524756626537e0" y3="2.179814442635e0" z3="1.554623623678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828562901709e0" y3="2.944198113116e0" z3="9.163204218126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228854458851e1" y3="-7.363486142368e-3" z3="-1.590598191805e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.118806326614e1" y3="6.525818944519e-1" z3="2.158581470471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112202372773e1" y3="2.165449727667e0" z3="5.752216940547e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214939748870e1" y3="2.800692854235e0" z3="2.567541181368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473897540231e1" y3="-1.369324809086e-2" z3="-8.357764858897e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350792411069e1" y3="7.081383803366e-1" z3="-8.535386075388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352513802350e1" y3="1.964637404392e0" z3="3.128862475837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483022935890e1" y3="2.803982400020e0" z3="1.980653717463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727711679295e1" y3="-2.127491869383e-1" z3="4.417040120672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576330851010e1" y3="6.877216968308e-1" z3="4.029960826311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589235655854e1" y3="2.192525575006e0" z3="1.858243371977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719530975762e1" y3="2.933094747860e0" z3="9.065460899419e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965450977180e1" y3="-9.448589150527e-3" z3="5.015463845433e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.857079069524e1" y3="6.560837337662e-1" z3="2.450612035317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849971014571e1" y3="2.151331318479e0" z3="-2.984662738509e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.942130341664e1" y3="2.852817169187e0" z3="3.943787806569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.553164342515e-2" y3="4.302887850151e0" z3="5.351175522999e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227522854925e0" y3="5.034773901548e0" z3="4.638499204804e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226496625656e0" y3="6.374301394199e0" z3="6.287892791727e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.289656173931e-3" y3="7.086229794458e0" z3="-4.385134220271e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450499436864e0" y3="4.256855340238e0" z3="8.960216839355e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227833482919e0" y3="4.963864099638e0" z3="1.371558547384e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217982231055e0" y3="6.375325730708e0" z3="-3.425240786780e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.335301246603e0" y3="7.027131511716e0" z3="1.580797204601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.804657819089e0" y3="4.346125373779e0" z3="1.831540831637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678175601715e0" y3="4.956900641060e0" z3="-2.216748719094e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.668062515647e0" y3="6.242715471533e0" z3="1.743182591505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.042380960925e0" y3="7.020908148984e0" z3="2.183756833262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.446919203019e0" y3="4.310523874532e0" z3="8.211772391599e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138457871603e0" y3="5.046015031471e0" z3="5.949879348031e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148395781743e0" y3="6.374199366850e0" z3="3.927369114664e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366196464213e0" y3="7.087354007316e0" z3="-3.999172466334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822366210999e0" y3="4.254369469759e0" z3="-1.019578999345e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600017003136e0" y3="4.965839038433e0" z3="1.609643121601e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585389328888e0" y3="6.375435471880e0" z3="-2.360782624189e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.697000208960e0" y3="6.997568014408e0" z3="2.110438712147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217267572399e1" y3="4.332845342737e0" z3="1.699995198745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104026600520e1" y3="4.960248414294e0" z3="-1.672826680780e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107233071469e1" y3="6.249478378799e0" z3="1.501933411932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238191098227e1" y3="7.031082380147e0" z3="1.109063829086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483963804402e1" y3="4.317403295339e0" z3="1.350406644182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350608485093e1" y3="5.072055885371e0" z3="1.148560659531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351576296704e1" y3="6.380195966941e0" z3="7.455905317971e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473791470912e1" y3="7.091245155759e0" z3="-6.561408440180e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718908808572e1" y3="4.251609507824e0" z3="5.071062651274e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597297187128e1" y3="4.966080726785e0" z3="-5.513696777128e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596494268073e1" y3="6.368354771653e0" z3="-1.265614745652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700002307788e1" y3="7.041458145838e0" z3="4.241462570890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954546350718e1" y3="4.352301473104e0" z3="2.274526641668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840650304969e1" y3="4.964733295812e0" z3="-8.477945045707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848600419664e1" y3="6.195516425150e0" z3="4.137128520821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978195083017e1" y3="7.049924740655e0" z3="2.729461934412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.664778215463e-2" y3="8.368809458834e0" z3="1.888217994904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.324384423621e0" y3="9.177299595389e0" z3="1.241060366211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.330390043956e0" y3="1.068801592209e1" z3="9.528847549718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.178262044875e-2" y3="1.146794716558e1" z3="1.725900572077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.381837772086e0" y3="8.549762684615e0" z3="6.054720718438e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.334205152722e0" y3="9.133211241980e0" z3="2.614881497357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356130184491e0" y3="1.073755636054e1" z3="2.782938614523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464665334520e0" y3="1.134129445887e1" z3="-1.155956106521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991837916802e0" y3="8.559381008715e0" z3="1.139100256218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678658439715e0" y3="9.346214434717e0" z3="1.515758536389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685260293463e0" y3="1.063670877814e1" z3="-1.835949887757e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898523281243e0" y3="1.134884922468e1" z3="-3.347083907313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384628492927e0" y3="8.363508575526e0" z3="2.118515636068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.038573553299e0" y3="9.159345967163e0" z3="2.098768272530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.016248975100e0" y3="1.072478358191e1" z3="2.211836447897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389016123251e0" y3="1.146985168011e1" z3="1.469456387394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.715434923375e0" y3="8.574678242779e0" z3="1.894276910081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.679808644897e0" y3="9.186509636981e0" z3="7.055911567202e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.692880340936e0" y3="1.069504120218e1" z3="9.501895409816e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832217004154e0" y3="1.134508385500e1" z3="-1.990529878382e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235071282828e1" y3="8.549266609172e0" z3="4.564831622960e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107150494434e1" y3="9.354463361093e0" z3="1.847588560365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105371605705e1" y3="1.063859698073e1" z3="-3.352834641482e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226798079476e1" y3="1.134447501117e1" z3="-8.250708069796e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475918253744e1" y3="8.372108260808e0" z3="1.809767519732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341369170903e1" y3="9.110999266526e0" z3="2.276846302061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.334827041544e1" y3="1.076532702363e1" z3="3.450370951292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477975843302e1" y3="1.148278029283e1" z3="2.120497842269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710233439265e1" y3="8.600819404690e0" z3="2.807139466360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603100852745e1" y3="9.180049802266e0" z3="5.859447266269e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606026567909e1" y3="1.068682612168e1" z3="7.702328594523e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719801794504e1" y3="1.133947116069e1" z3="-4.347181735028e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972515472221e1" y3="8.551776709336e0" z3="9.045085407431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842710114220e1" y3="9.316122376279e0" z3="9.564659949191e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842563191238e1" y3="1.063562014147e1" z3="-5.426737113206e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964504163813e1" y3="1.134660231467e1" z3="-1.190896556334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.739673571308e-4" y3="1.276560968896e1" z3="-4.298131647530e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234471077394e0" y3="1.348064434829e1" z3="-7.729623624030e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.253695886059e0" y3="1.479543774002e1" z3="4.248076447061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.071091323967e-2" y3="1.553845561175e1" z3="5.103589217702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448401785833e0" y3="1.265313345586e1" z3="3.543120147463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.130386723520e0" y3="1.341179335480e1" z3="3.876859938333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.151789366145e0" y3="1.492676692743e1" z3="2.893202777284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450979927682e0" y3="1.571779520293e1" z3="5.097845465650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913977840505e0" y3="1.275825083743e1" z3="-3.645016978996e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.787167642634e0" y3="1.340219435822e1" z3="4.287787097338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.789365470564e0" y3="1.494384985391e1" z3="5.041132943569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852590526544e0" y3="1.555200944490e1" z3="2.143956460993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361601508140e0" y3="1.276525215854e1" z3="-1.640354283636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140235271929e0" y3="1.348032585284e1" z3="1.028203441709e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139133390960e0" y3="1.481067245111e1" z3="1.630723517961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437120779510e0" y3="1.552940072967e1" z3="4.079019393312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811278279085e0" y3="1.264720867091e1" z3="4.153919327857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.506653922368e0" y3="1.341846724025e1" z3="3.137066967115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.500009356174e0" y3="1.493615990193e1" z3="3.956652750258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812015671433e0" y3="1.571136181515e1" z3="4.722838153904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228951651412e1" y3="1.275749118526e1" z3="-6.239629194403e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115133984106e1" y3="1.339946604070e1" z3="4.751304677802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114365236383e1" y3="1.494733789029e1" z3="4.988137973383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222218059126e1" y3="1.553012164399e1" z3="4.016368144844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472533244417e1" y3="1.276594244063e1" z3="-8.254292910731e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350559626176e1" y3="1.348091636871e1" z3="4.921680770034e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351123169164e1" y3="1.480599933227e1" z3="2.180757678342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479476127264e1" y3="1.556252949295e1" z3="1.945515785551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719499332057e1" y3="1.265751468267e1" z3="4.011631068714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587863526394e1" y3="1.340720468775e1" z3="3.935261104528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.586259189647e1" y3="1.494295569323e1" z3="4.807758960324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719629734835e1" y3="1.572157390584e1" z3="4.657542581760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965416245565e1" y3="1.275677162826e1" z3="-6.263090285172e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851996353660e1" y3="1.340967349876e1" z3="4.181127881622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.853414576449e1" y3="1.494397376471e1" z3="4.926558616617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960681180442e1" y3="1.557469088495e1" z3="1.487435075782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.977955193647e-2" y3="1.708408842507e1" z3="8.696679451541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268732902421e0" y3="1.781937125872e1" z3="6.590408526464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230822098984e0" y3="1.914593868512e1" z3="-4.950622480680e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.561652513258e-4" y3="1.985463913021e1" z3="2.280117238485e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449035762537e0" y3="1.702047117490e1" z3="-1.188848287651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245810178222e0" y3="1.773347011586e1" z3="-1.918094641603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219254397349e0" y3="1.913919293745e1" z3="-4.303520432511e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446540750295e0" y3="1.984397112888e1" z3="-6.278398056199e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.794170245153e0" y3="1.704547068020e1" z3="6.163747972738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680657688808e0" y3="1.773092697140e1" z3="-5.472041966967e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685572937721e0" y3="1.914690038015e1" z3="-1.218228884062e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910417672720e0" y3="1.984977754115e1" z3="-1.764611984088e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.485115912726e0" y3="1.703689664466e1" z3="6.930549860214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115776505011e0" y3="1.786672053452e1" z3="9.598079843715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142699113276e0" y3="1.915856164888e1" z3="-2.051749204921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368101914317e0" y3="1.984909690742e1" z3="-5.720697250523e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825498835017e0" y3="1.701833505993e1" z3="-9.976672575436e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604295093457e0" y3="1.773726257763e1" z3="-1.508498962890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592720991269e0" y3="1.914260195363e1" z3="-1.902377495485e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814038241263e0" y3="1.984519528306e1" z3="-4.499416614125e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217095017220e1" y3="1.704263058365e1" z3="7.088716690495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104004650725e1" y3="1.773850713587e1" z3="-1.546959763456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105872444921e1" y3="1.914378744257e1" z3="-1.033994997595e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228004075777e1" y3="1.985049750798e1" z3="-1.543598619511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484285765307e1" y3="1.705173759542e1" z3="5.617146129532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354886432338e1" y3="1.783803893402e1" z3="7.969607625336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350357313185e1" y3="1.915715002255e1" z3="-1.574284105581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474083906462e1" y3="1.984700221885e1" z3="-3.336273125031e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719094625150e1" y3="1.701826735247e1" z3="-1.110836764867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596750386151e1" y3="1.772705711743e1" z3="-3.383565053853e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596100043841e1" y3="1.914489518986e1" z3="-1.331803285936e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718056727855e1" y3="1.984676281054e1" z3="-1.218039481061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958283980685e1" y3="1.705046092978e1" z3="2.872664880689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842886509124e1" y3="1.772300575164e1" z3="4.140873838729e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842831224004e1" y3="1.914974542803e1" z3="7.815962209931e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964657429855e1" y3="1.985005814920e1" z3="-1.891274604830e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.406695004176e-1" y3="1.636821118665e1" z3="-8.415240158992e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.199351644033e0" y3="1.652132782136e1" z3="-6.976795583319e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.338704284437e1" y3="1.649328424852e1" z3="-7.276615875562e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.452326329705e0" y3="1.422901323978e1" z3="-5.332153964333e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.903407725281e0" y3="1.420712261882e1" z3="-5.540125309659e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.717202974875e1" y3="1.421267568408e1" z3="-5.345898736298e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287222101173e-1" y3="9.908180520290e0" z3="-2.027551640070e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.284584715475e0" y3="9.864811658834e0" z3="-2.019698219595e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.459428669846e1" y3="9.933012108412e0" z3="-1.965300384663e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.719740991887e0" y3="7.796977849405e0" z3="-1.967916096050e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.097514007319e1" y3="7.836155431218e0" z3="-1.878805440076e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.832461228221e1" y3="7.661482417598e0" z3="-2.655981284985e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.322504021893e0" y3="3.355953440979e0" z3="-2.761917484960e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.078696144462e0" y3="3.370816043509e0" z3="-2.621202027023e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350219382142e1" y3="3.441105263100e0" z3="-2.225345418827e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.362665937758e0" y3="1.334079049023e0" z3="-2.380555908364e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.757562481001e0" y3="1.331773948073e0" z3="-2.340228062825e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709192327419e1" y3="1.281118593886e0" z3="-2.612208711890e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0007,-.0109,-.0069;-1.2442,.7184,-.0117;-1.1135,1.8637,.0498;.1062,2.8026,.0227;2.5116,-.175,.0346;1.0324,.6461,.0391;1.1564,2.193,.0203;2.4644,2.9431,.0095;4.9168,-.0082,.0014;3.81,.6576,.0178;3.7553,2.1538,-.0002;4.73,2.8353,.0351;7.3685,-.008,-.0034;6.13,.7103,-.0136;6.213,1.8966,.0471;7.4723,2.8072,.0247;9.8705,-.1794,.0335;8.4245,.6645,.0322;8.5248,2.1798,.0155;9.8286,2.9442,.0092;12.2885,-.0074,-.0002;11.1881,.6526,.0216;11.122,2.1654,.0058;12.1494,2.8007,.0257;14.739,-.0137,-.0084;13.5079,.7081,-.0085;13.5251,1.9646,.0313;14.8302,2.804,.0198;17.2771,-.2127,.0442;15.7633,.6877,.0403;15.8924,2.1925,.0186;17.1953,2.9331,.0091;19.6545,-.0094,.0005;18.5708,.6561,.0245;18.4997,2.1513,-.003;19.4213,2.8528,.0394;.0655,4.3029,.0054;-1.2275,5.0348,.0046;-1.2265,6.3743,.0006;.0023,7.0862,-.0044;2.4505,4.2569,.0009;1.2278,4.9639,.0014;1.218,6.3753,-.0003;2.3353,7.0271,.0158;4.8047,4.3461,.0183;3.6782,4.9569,-.0022;3.6681,6.2427,.0174;5.0424,7.0209,.0218;7.4469,4.3105,.0082;6.1385,5.046,.0059;6.1484,6.3742,.0004;7.3662,7.0874,-.004;9.8224,4.2544,-.0001;8.6,4.9658,.0016;8.5854,6.3754,-.0024;9.697,6.9976,.0211;12.1727,4.3328,.017;11.0403,4.9602,-.0017;11.0723,6.2495,.015;12.3819,7.0311,.0111;14.8396,4.3174,.0135;13.5061,5.0721,.0115;13.5158,6.3802,.0007;14.7379,7.0912,-.0007;17.1891,4.2516,.0001;15.973,4.9661,-.0006;15.9649,6.3684,-.0127;17,7.0415,.0424;19.5455,4.3523,.0227;18.4065,4.9647,-.0085;18.486,6.1955,.0414;19.782,7.0499,.0273;-.0266,8.3688,.0189;-1.3244,9.1773,.0124;-1.3304,10.688,.0095;-.0318,11.4679,.0173;2.3818,8.5498,.0061;1.3342,9.1332,.0261;1.3561,10.7376,.0278;2.4647,11.3413,-.0116;4.9918,8.5594,.0114;3.6787,9.3462,.0152;3.6853,10.6367,-.0018;4.8985,11.3488,-.0033;7.3846,8.3635,.0212;6.0386,9.1593,.021;6.0162,10.7248,.0221;7.389,11.4699,.0147;9.7154,8.5747,.0189;8.6798,9.1865,.0071;8.6929,10.695,.0095;9.8322,11.3451,-.002;12.3507,8.5493,.0046;11.0715,9.3545,.0185;11.0537,10.6386,-.0034;12.268,11.3445,-.0083;14.7592,8.3721,.0181;13.4137,9.111,.0228;13.3483,10.7653,.0345;14.7798,11.4828,.0212;17.1023,8.6008,.0281;16.031,9.18,.0059;16.0603,10.6868,.0077;17.198,11.3395,-.0043;19.7252,8.5518,.009;18.4271,9.3161,.0096;18.4256,10.6356,-.0001;19.645,11.3466,-.0012;.001,12.7656,-.0043;-1.2345,13.4806,-.0008;-1.2537,14.7954,.0425;.0307,15.5385,.051;2.4484,12.6531,.0354;1.1304,13.4118,.0388;1.1518,14.9268,.0289;2.451,15.7178,.051;4.914,12.7583,-.0036;3.7872,13.4022,.0429;3.7894,14.9438,.0504;4.8526,15.552,.0214;7.3616,12.7653,-.0016;6.1402,13.4803,.001;6.1391,14.8107,.0163;7.4371,15.5294,.0408;9.8113,12.6472,.0415;8.5067,13.4185,.0314;8.5,14.9362,.0396;9.812,15.7114,.0472;12.2895,12.7575,-.0062;11.1513,13.3995,.0475;11.1437,14.9473,.0499;12.2222,15.5301,.0402;14.7253,12.7659,-.0083;13.5056,13.4809,.0005;13.5112,14.806,.0218;14.7948,15.5625,.0195;17.195,12.6575,.0401;15.8786,13.4072,.0394;15.8626,14.943,.0481;17.1963,15.7216,.0466;19.6542,12.7568,-.0063;18.52,13.4097,.0418;18.5341,14.944,.0493;19.6068,15.5747,.0149;.0698,17.0841,.087;-1.2687,17.8194,.0659;-1.2308,19.1459,-.005;.0003,19.8546,.0002;2.449,17.0205,-.0119;1.2458,17.7335,-.0192;1.2193,19.1392,-.0004;2.4465,19.844,-.0063;4.7942,17.0455,.0616;3.6807,17.7309,-.0055;3.6856,19.1469,-.0012;4.9104,19.8498,-.0002;7.4851,17.0369,.0693;6.1158,17.8667,.096;6.1427,19.1586,-.0205;7.3681,19.8491,-.0006;9.8255,17.0183,-.01;8.6043,17.7373,-.0151;8.5927,19.1426,-.0019;9.814,19.8452,-.0045;12.171,17.0426,.0709;11.04,17.7385,-.0155;11.0587,19.1438,-.001;12.28,19.8505,-.0015;14.8429,17.0517,.0562;13.5489,17.838,.0797;13.5036,19.1572,-.0157;14.7408,19.847,-.0003;17.1909,17.0183,-.0111;15.9675,17.7271,-.0034;15.961,19.1449,-.0013;17.1806,19.8468,-.0122;19.5828,17.0505,.0287;18.4289,17.723,.0041;18.4283,19.1497,.0008;19.6466,19.8501,-.0019;-.9407,16.3682,-.8415;6.1994,16.5213,-.6977;13.387,16.4933,-.7277;2.4523,14.229,-.5332;9.9034,14.2071,-.554;17.172,14.2127,-.5346;.1287,9.9082,-.2028;7.2846,9.8648,-.202;14.5943,9.933,-.1965;3.7197,7.797,-.1968;10.9751,7.8362,-.1879;18.3246,7.6615,-.2656;-1.3225,3.356,-.2762;6.0787,3.3708,-.2621;13.5022,3.4411,-.2225;2.3627,1.3341,-.2381;9.7576,1.3318,-.234;17.0919,1.2811,-.2612;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.2131424</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.8342514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8786392</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.3468882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35515.7328921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9206108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35531.4475002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.4672911</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8455970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35531.4726766</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.8402155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8160551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35531.6611343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35524.2473004</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8076415</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.1018247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.2078997</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7697973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.2793799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35526.2214582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7583705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3314816</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35526.6005949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7546168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3667205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35527.2972027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7643379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3300253</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35527.8752589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7701769</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.2858271</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35528.8522047</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7875900</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3551472</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35530.5043929</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7877926</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3450200</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35531.0345381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7877857</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3629887</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35531.5434676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7836584</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3759082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.2502411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7837737</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3714756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3330233</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7833471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3718959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3523769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7827360</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3699268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4263758</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7838206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3661385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4710579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7840342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3616157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5582058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7844369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3608823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5690784</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7842351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3598924</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5680101</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7842209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3578648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5577753</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7839702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3569640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5607680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7836665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3570291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5376886</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7837918</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3563597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5398211</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7836716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3566599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5203042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7836602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3561550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.5114950</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7835508</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3557947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4887473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7834249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3560501</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4830757</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7834170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3565214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4770142</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7834480</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3566264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4718769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7834692</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3571446</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4657326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7834445</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3571789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4677360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7834858</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.3572089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.4666758</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7834697</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.353820</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.702238437966e0 -6.145350126816e0 -1.234605533002e0 -1.872267907801e0 -1.674029195704e1 -1.379747995884e0 5.611963602047e0 1.977786842098e1 1.810624746443e0 -6.636429604002e0 3.712192641636e0 1.983980801658e0 9.199696668136e-1 6.293147789403e0 3.077266174496e0 8.379974348605e0 3.685856768249e0 3.514065065650e0 7.737006733902e0 -4.278988056409e0 2.576545477100e0 3.118771229149e-1 -9.069164710052e-2 1.762275912852e0 3.638271597293e0 -3.370682911857e0 -7.281087871106e-1 -2.060864790220e0 -6.322230953491e-1 2.198960317273e0 -8.135950011452e0 -6.537930440007e0 1.060237460327e0 1.030908045494e1 1.086219271589e1 2.054696595796e0 -5.625171647724e0 -4.811947473182e0 -9.233525915791e-1 -9.113250284503e-1 -1.240487482168e1 -1.320650769783e0 3.445461203797e0 1.342324532414e1 2.906174594720e0 -6.415713395399e0 3.897362934458e0 2.212007554434e0 1.433280466566e0 6.780860083334e0 3.113153364521e0 5.294211243357e0 2.006833507210e0 
3.136278265611e0 6.473366543617e0 -3.459297421295e0 2.190424836089e0 3.127350713597e-1 -3.673391329511e-1 1.577381863662e0 4.526599721866e0 -3.248861931024e0 -6.443019423977e-1 -2.845388729790e0 -1.829491767039e-1 2.499778358714e0 -7.640045425545e0 -4.891655953225e0 1.209892755841e0 7.903497582882e0 6.053536977147e0 2.534558252729e0 -6.227175113474e0 -5.019438110683e0 -1.206266413681e0 -8.373727487895e-2 -6.767855142014e0 -1.083613188452e0 -3.038903503304e-1 4.422730538200e0 3.423028203192e0 -7.195557201991e0 4.508756335247e0 2.113318104028e0 4.148944899572e0 1.199397924998e1 2.770801097122e0 6.549594932793e0 5.492667555482e0 2.718828823852e0 6.216138065511e0 -3.188074596749e0 2.291175838652e0 -2.032591350516e-1 1.906093900262e-1 1.632839104013e0 4.817384973745e0 -3.536904755472e0 -6.571258205760e-1 -2.693641459771e0 -4.883697336109e-1 2.298080268405e0 -1.057492646832e1 -9.517543276742e0 7.488440053372e-1 1.354902735040e1 1.564007691489e1 1.706581149302e0 -2.045604389792e-2 8.461458128106e-1 1.544354484067e0 
-4.187100307515e-1 -1.276996935798e0 1.575345316303e0 4.638465866200e0 4.555429455139e-1 -7.316100092950e-1 -1.125830885533e-1 -4.834571361048e0 -8.589471377754e-1 -7.080674355555e-1 2.754548164401e0 -4.493702905205e-1 1.919722139615e0 1.222633880915e0 -1.597666293498e-1 -3.457391608543e0 -2.401327513576e0 -4.090415636824e-1 2.038393233039e0 -8.158534085055e-1 2.263224818721e0 2.884395877808e0 -5.577856399869e-1 2.558019549650e0 -5.210922975651e0 -1.890335442469e0 -1.143542840394e0 -2.851469586037e-1 4.212416872417e0 2.463444742937e0 -3.677288894757e0 5.331106452307e-2 2.561928602782e0 -2.269277615718e-1 8.753255323713e-1 1.745728057002e0 -5.457928285921e-1 -2.060248179516e0 1.630584430123e0 4.513830140377e0 4.063240584780e-1 -7.890719674688e-1 3.671781708121e-1 -4.803699796493e0 -9.753166112390e-1 -8.461644401936e-1 3.059217868742e0 -3.744411953577e-1 1.973443711437e0 9.598850761555e-1 -2.124495698513e-1 -4.522111688996e0 -2.958920545303e0 -8.084368730979e-1 3.570446834683e0 2.325725216812e-1 
2.733549582665e0 3.117772538612e0 -3.140328639340e-1 2.033227362284e0 -4.156004101750e0 -2.772463574545e0 -8.596524266131e-1 2.016169892380e-1 3.567921814709e0 2.395720632479e0 -2.826211624476e0 -6.648964166525e-1 1.739918647154e0 -1.627145639196e0 1.235787083608e0 2.109703628690e0 -5.904852723688e-1 -2.618159074049e0 1.928057825526e0 3.721236668558e0 2.322207185938e0 -6.808410015595e-1 2.880503518575e-1 -4.889957989614e0 -6.099236393786e-1 -5.385055102452e-1 2.146875052002e0 -3.651990334134e-1 3.004624266861e0 9.116778771591e-1 -5.559889811114e-1 -6.854904256572e0 -4.434165975844e0 -1.295319379241e0 6.744041733784e0 6.510985751263e0 3.352388823552e0 1.791329084783e0 -9.887490052880e-1 2.592553469373e0 -5.481552196562e0 -5.403462492153e0 -1.877069929289e0 2.896261336974e0 1.045072008037e1 3.145615037629e0 -1.979205618948e0 1.194189326503e-1 2.838569493308e0 -6.928150921254e-1 1.529957302442e0 2.631182299750e0 6.740549162153e0 4.360821278265e0 1.631728189831e0 8.421277481401e-1 -6.565914453164e-2 
1.967983544300e0 1.070941556232e-3 -2.475340851310e0 2.666742408178e0 8.295643833907e0 -4.929539140884e0 1.290296747299e0 -1.032747912656e1 4.731371235930e0 2.493801988657e0 -6.198053579732e0 -1.003303351258e0 3.205912873630e0 5.921744320622e0 -6.485912839380e-1 -1.717564784129e0 -7.344930944636e0 -4.707013047936e0 1.680496974416e0 9.458369881061e-2 -8.364344620345e-1 2.184857411930e0 2.555475426847e-1 3.510797419298e0 -8.287177085332e-1 -3.912672204117e0 2.426648623885e0 -7.621005523218e-1 4.242460723276e-1 2.252759145952e0 2.529413896171e0 8.291057784334e0 5.278784847365e0 2.364537366461e0 3.053744431905e0 4.835525701926e-1 2.734837939233e0 3.845252328712e-1 -2.877076396902e0 2.283377589382e0 8.348291839103e0 -5.762128656721e0 2.401613847758e0 -7.286095436416e0 5.147062821688e0 1.437495348450e0 -2.303295606294e0 7.327715121687e-1 1.574402167313e0 3.188624620265e0 -2.452184804736e0 -6.983387231144e-1 -7.399855323491e0 -4.500245938620e0 1.268877378364e0 5.569747003875e-2 -1.309173998849e0 2.358653959695e0 
-3.265741561055e-1 4.049187525148e0 -1.010227494821e0 -7.605749955118e0 4.439188760126e0 -1.177528347224e0 3.873663445675e-1 6.596171667233e-1 2.616333207550e0 1.066632365312e1 4.538754071961e0 2.148932718129e0 8.812072450588e0 -1.967766249595e0 3.116443788543e0 -7.681483658936e-2 -3.142918095142e0 2.779677918092e0 7.709289264262e0 -4.684615757417e0 2.804643437615e0 -8.068935699952e0 4.705088778048e0 7.103490611879e-1 -1.888015626069e0 3.302592219909e-1 1.503396324759e0 3.648490854796e0 -2.140586921433e0 -8.407542031412e-1 -6.774662745784e0 -4.252953749166e0 1.400206239293e0 1.437692329716e-1 -2.911715142070e-1 1.815508109871e0 4.288011098186e-1 2.798327104287e0 -5.366472722421e-1 -3.101601452048e0 1.874843171728e0 -4.898607646816e-1 -4.660109171245e0 2.888934992446e0 -1.227253089875e0 -4.792634083103e-1 -2.381653937998e0 -3.730313709855e-1 -5.260937363334e-1 1.971864607227e0 2.788477454377e0 -8.636704047313e0 4.931827067974e0 1.080978309487e0 -2.673596769717e-1 4.670504803198e0 2.812225113284e0 
4.462594865073e0 9.278786501797e-1 3.538323121936e0 6.190959239335e0 -4.037907935301e0 2.114656880265e0 7.946263901487e-1 -3.183031908933e0 3.777103036134e0 3.379444758571e0 -1.300721083627e0 -5.247974090216e-1 -3.023828496776e0 1.573272092714e0 3.134757025143e0 -8.071883012247e0 -5.225522989560e0 3.846245512885e0 8.443223507867e0 5.027206824150e0 1.906428113769e0 -3.283729936531e0 3.267506076985e0 -8.526367970776e-1 -5.233667392077e-1 -1.990710869633e0 -2.406126666179e-1 1.873494149683e-1 1.488479095399e0 1.604878492987e0 -8.787484942048e0 4.681003841271e0 3.327754418589e0 -2.587862189253e-1 4.532468804506e0 3.304937941146e0 4.040488954399e0 1.316024850994e0 2.230696294874e0 8.171339131484e0 -5.344270024645e0 3.327140647899e0 -2.134585263446e-1 -3.400689896213e0 3.226711250667e0 2.879794516053e0 -9.176866706160e-1 -6.366013113919e-1 -3.656902053111e0 5.509896888483e-1 3.195558211221e0 -9.128336809376e0 -4.966728174918e0 3.447579509980e0 8.879389005972e0 4.396517710083e0 2.868234956614e0 -3.170785892352e0 
3.683849389324e0 -1.804716502016e0 -4.559965027593e-1 -2.209705282062e0 -2.294675900463e-1 2.111842050391e-1 1.935623825860e0 1.810936801479e0 -7.913122252891e0 4.620147624590e0 1.566965465289e0 3.057700191498e-1 4.101526286544e0 3.171341799046e0 4.026967893210e0 2.148507547096e0 2.997566729460e0 7.405253522867e0 -4.153416703282e0 4.171008517336e0 9.145701090272e-2 -3.832199245232e0 3.138516653632e0 3.143055794835e0 -1.810937545541e0 -6.142420337283e-1 -2.685714915582e0 1.316603624491e0 3.227272359148e0 -6.363643818936e0 -3.900660248418e0 3.692575840878e0 7.047238902625e0 4.319685274434e0 1.326059114560e0 -5.830186058737e0 -1.894111922668e0 2.167088050652e0 1.043580743255e-3 -2.694799523800e0 3.494266943623e0 -4.564613691695e-1 2.995866517681e0 2.223414280034e-2 5.619627043925e-1 -1.189560547990e0 -1.144040818199e-1 4.873702868768e-2 4.122991476508e0 -1.222244332606e0 1.952883373823e0 2.138989866999e0 -7.666354430251e-1 -1.272364274195e0 -8.784677578882e-2 -2.109012854130e-1 3.543768276994e-1 
-7.707819452512e0 -6.282530622347e-1 4.102085476154e0 -9.391295404638e-1 3.562058752030e0 -3.417769723167e0 2.182545237660e0 -5.836387263846e-1 1.034894825483e0 -1.607265249845e-1 -1.092510547700e-1 -1.022288053875e0 -2.046296319945e-1 -1.264600898246e-1 -5.882899472321e0 -2.448458994953e0 2.590612859922e0 -6.429749050987e-1 -8.277887736767e0 3.700517896063e0 2.542268953079e-1 5.449819249972e0 -9.111496451851e-1 5.126404148378e-1 -5.507519779316e-1 -3.882325115219e-1 -1.858217258124e-1 4.282338893149e0 -1.093286829518e0 3.328814529295e0 2.497428371532e0 -1.031787341131e0 -1.244156903354e0 -3.400385961933e-1 -2.773055819999e-1 1.428299184526e-1 -8.120083047149e0 -5.675089906454e-1 5.579190420730e0 -2.290958549216e0 2.599724434386e0 -2.777963526573e0 2.321448605097e0 -9.105637925965e-1 6.553178543687e-1 -2.959287633608e-1 -2.415329018158e-1 -6.404444393594e-1 -4.657460894809e-1 -1.935158374271e-1 -3.094560993620e0 -9.683008802334e-1 3.240851006578e0 4.545041137798e-1 -5.843227894324e0 3.272987201604e0 
2.774452175114e-1 3.924318396444e0 -6.281306016236e-1 5.845039313371e-1 -8.766938716098e-1 -3.331577571778e-1 3.726372511797e-1 4.482594900006e0 -1.019394754208e0 3.114623029828e0 2.195006695544e0 -2.833666589243e-1 -1.522193778359e0 -1.905626629327e-1 -2.440389795924e-1 -6.516077455466e-1 -1.106508165233e1 -1.024554375507e0 2.201842525066e0 -5.195320715768e-1 1.833849824268e0 -1.914755687550e0 1.855188281369e0 3.997838755065e-2 1.053405551903e0 -6.440753272719e-1 -1.036654811884e-2 -7.075344589837e-1 -7.395718314001e-1 -1.719934944437e-1 6.624900656548e0 2.342077194739e-1 -1.202926867794e1 2.339761093087e0 5.482821132919e0 -1.417299843896e1 -3.468989185831e0 4.657558069822e0 -1.384028825186e1 -1.531606698113e0 1.432083537081e0 -1.544959041409e1 2.203215140052e0 1.007397128464e0 -1.520950610165e1 -9.650593203446e-1 -5.065256277281e-1 -1.566757074024e1 3.225998306732e0 -5.755550924493e-1 -1.104186469448e1 -2.103427328054e0 -2.534217561917e0 -1.075023791630e1 -4.536128656181e0 9.553169394320e-2 
-1.017546017219e1 1.649419633474e-1 1.218808126998e0 -1.069905254953e1 -1.624760192335e0 2.207403366863e0 -1.045246046676e1 -4.304804130219e0 -4.717647068111e0 -1.137535502538e1 -5.732152940874e0 -1.144050423702e1 -8.358047382658e0 -3.518138162317e0 -7.977928155143e0 -1.012025911898e1 9.452605850722e-1 -2.903562870965e0 -1.109986440510e1 -2.794941131685e0 -1.140776480145e0 -1.128397018157e1 -1.730516872553e0 -1.576642444265e0 -1.116219507096e1 -4.911766027580e0 -6.118671242610e0 -1.028517400163e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.186131786643e-1 -6.999277603702e-3 -6.916372638436e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.977786842098e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.409538130316e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.977786842098e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027996096922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.328531063036e-1 5.359048015594e-1 3.612024434885e-1 7.132479327316e-1 4.365066638662e-1 5.725841529187e-1 2.509818863752e-1 5.340587415924e-1 5.003288536496e-2 4.622743326572e-2 1.525017481042e-3 4.211076036674e-2 5.076027160788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064686204775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.229116054715e-1 5.308015606842e-1 4.644899978154e-1 6.725341132858e-1 3.623831261587e-1 5.764402452897e-1 2.897013824568e-1 5.449739277730e-1 6.743503649432e-2 5.033512797327e-2 1.759208068710e-3 3.526406893331e-2 4.565680436994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994815949663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.269223410995e-1 5.186453323140e-1 4.336537630370e-1 7.425163378475e-1 4.402999238408e-1 4.743194953344e-1 2.602095920966e-1 4.518052212569e-1 7.453047947443e-2 6.841796736218e-2 1.027141545401e-2 2.207914873808e-2 7.114493180741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095585980829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.258976340565e-1 5.509599648566e-1 4.118529573493e-1 7.310221317832e-1 4.144185940336e-1 5.074481759315e-1 2.508674793891e-1 5.047237631563e-1 8.586536761068e-2 4.352511555896e-2 1.090952627930e-2 5.999632306847e-2 9.809894775585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034469073177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766038925884e-1 5.170012726370e-1 4.098239109254e-1 8.077153642998e-1 4.190638130277e-1 5.121728219062e-1 2.193015147840e-1 4.175797719913e-1 6.596820501236e-2 6.264609432021e-2 1.041019938857e-2 2.666266462773e-2 8.951954766845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028436529712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563575338418e-1 5.201780638798e-1 4.054745249271e-1 8.017951324197e-1 4.048615849558e-1 4.672246253706e-1 2.437605628348e-1 4.694036568970e-1 8.243748320806e-2 3.915241139733e-2 1.139378577547e-2 5.244763548470e-2 7.394952871954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.109437807925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.251110877062e-1 5.452454089617e-1 3.904723746354e-1 7.319301204894e-1 4.226116514180e-1 4.946148576590e-1 2.687228450288e-1 5.333165251471e-1 1.006213927348e-1 4.584578750373e-2 1.190564144915e-2 6.250443766907e-2 7.653567752302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983251348144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628317628957e-1 5.314962316538e-1 3.543379279964e-1 8.199796581703e-1 3.632592899234e-1 5.567689323520e-1 2.097366456827e-1 4.511588505399e-1 5.744213459613e-2 5.512265858058e-2 7.498068695842e-3 3.088942475540e-2 8.272976230239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025568807668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.446318143905e-1 5.313531994474e-1 4.034915229908e-1 7.431328469805e-1 4.405175309350e-1 5.412001903079e-1 2.157650167988e-1 5.253504833720e-1 4.903625033972e-2 3.951050212993e-2 2.012697049646e-3 4.051402313633e-2 4.905272978965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013427079497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.581505563203e-1 5.343859128227e-1 4.098796840681e-1 7.917887905365e-1 3.755564740998e-1 4.746619687586e-1 2.108528904515e-1 5.188823046845e-1 7.403559402399e-2 3.779978150167e-2 8.393171571753e-3 4.929424225031e-2 6.974570840697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.110236746456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.219757833086e-1 5.454945051499e-1 4.027521237271e-1 7.276151812708e-1 4.421095237833e-1 5.247456907639e-1 2.680811422669e-1 5.130774530912e-1 7.856408303522e-2 4.546789939729e-2 7.368901997567e-3 5.848981052002e-2 7.449464814454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090475732608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.434838374081e-1 5.222736601104e-1 4.323553874066e-1 7.562416231507e-1 4.310996282210e-1 5.270678216450e-1 2.587594971852e-1 4.331444126284e-1 8.167020990567e-2 4.426763585205e-2 1.208309623312e-2 6.016205982823e-2 8.786686303311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031139864611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.393960106135e-1 5.336472335880e-1 3.775716449507e-1 7.307898393350e-1 4.381684355557e-1 5.592523774944e-1 2.374684950045e-1 5.269420017107e-1 4.976835505119e-2 4.310833274070e-2 1.687428198993e-3 4.352535949298e-2 4.981435087428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063919907342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.267683014774e-1 5.297850463231e-1 4.556200379822e-1 6.987194413686e-1 3.718808800432e-1 5.696648927968e-1 2.721952339340e-1 5.418129844080e-1 6.131591757732e-2 5.293642560438e-2 1.832621924168e-3 3.485819147907e-2 4.652993242422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012782572587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.358000322045e-1 5.197298127128e-1 4.083649518532e-1 7.773900156736e-1 4.190238619418e-1 4.993736963299e-1 2.582783957824e-1 4.346911145353e-1 7.236134106150e-2 7.085579312214e-2 1.166682361818e-2 2.335526993897e-2 8.189146381261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095130032113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.311262253226e-1 5.492547368956e-1 4.065814082774e-1 7.355630375434e-1 4.090194403028e-1 5.144509426823e-1 2.524726359837e-1 4.951027913998e-1 8.869617891086e-2 4.468519381318e-2 1.198614430137e-2 6.252076002004e-2 9.367053666018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037189350332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726053607071e-1 5.150393492600e-1 4.062871909238e-1 8.122343938526e-1 4.247775111809e-1 5.111806030627e-1 2.228712780894e-1 4.175566603035e-1 6.626544937162e-2 6.202033654319e-2 1.018280405281e-2 2.765290297950e-2 8.851551000466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041235409462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.597606129423e-1 5.202814237686e-1 4.079188943658e-1 8.067938962807e-1 3.901170861451e-1 4.796174186172e-1 2.382082899800e-1 4.768314329866e-1 8.231889441712e-2 4.011398901838e-2 1.133543451077e-2 5.322557432920e-2 7.471246210017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.109887779196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.255449528627e-1 5.502849006891e-1 3.867821144545e-1 7.364609017978e-1 4.171076732712e-1 5.060469916749e-1 2.673317972301e-1 5.252363550870e-1 1.000021712710e-1 4.678060820784e-2 1.186347078658e-2 6.089524678978e-2 7.555059507389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993309637769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614881557149e-1 5.330236879365e-1 3.569719290280e-1 8.052234031483e-1 3.896815328853e-1 5.575187832479e-1 2.090727861162e-1 4.462300296982e-1 5.719334290447e-2 5.540586685593e-2 7.514900975153e-3 3.142693363279e-2 8.255828562494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034739237067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.429076944484e-1 5.320617945433e-1 4.063009438180e-1 7.354142319539e-1 4.398310910193e-1 5.430722926590e-1 2.188122393311e-1 5.319137597942e-1 4.900892967941e-2 3.992909090139e-2 1.955112566328e-3 4.345693308412e-2 5.007512326874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016469909225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626496942939e-1 5.306738261334e-1 4.050729830808e-1 8.017202268618e-1 3.806002401049e-1 4.686572517822e-1 2.113721973586e-1 5.121892403755e-1 7.722566236636e-2 3.679408653473e-2 8.716076429063e-3 4.987769168826e-2 7.092073221523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.100420863494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.323307847567e-1 5.448830278585e-1 4.122175650923e-1 7.382581188567e-1 4.263119396326e-1 5.068686386894e-1 2.538038220384e-1 5.239412724143e-1 8.239559303198e-2 4.379168589800e-2 8.096501570999e-3 5.837145281150e-2 6.915046084309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090590206919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.417175805907e-1 5.339046011289e-1 4.158730970950e-1 7.549046903705e-1 4.179810746510e-1 5.000350430898e-1 2.561548113518e-1 4.871899949285e-1 8.656626698633e-2 4.157737275814e-2 1.139913155773e-2 6.039817990721e-2 8.288836250317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057655232696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.349951181749e-1 5.315393664129e-1 3.927161954963e-1 7.207931777711e-1 4.500507113362e-1 5.607431249356e-1 2.459862249011e-1 5.252716386588e-1 5.135163792269e-2 4.382640265067e-2 1.939450836601e-3 4.413121294703e-2 5.431097065228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032427009129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.397179422602e-1 5.283569793551e-1 4.421454360306e-1 7.439206127429e-1 3.733851733121e-1 5.533261506648e-1 2.364476801216e-1 5.295288158443e-1 5.391606371899e-2 4.971351465141e-2 1.807045944737e-3 3.452014404719e-2 4.564145043450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043946987877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.534079380072e-1 5.212802445396e-1 3.773739556125e-1 8.041384174621e-1 4.033194671591e-1 5.317716078939e-1 2.441119929627e-1 4.367893184313e-1 6.653556068926e-2 6.968746792214e-2 1.187900323939e-2 2.701535165089e-2 9.663666230661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107174302055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.315391566342e-1 5.464010584164e-1 4.016612584543e-1 7.358905922996e-1 3.989148322717e-1 5.088123676159e-1 2.683673554118e-1 5.155772226472e-1 9.537515300001e-2 4.576149607057e-2 1.278331889263e-2 6.341968249718e-2 8.267080784358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019800518308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657562299612e-1 5.150321605042e-1 4.211326379427e-1 7.987654802418e-1 4.275969978947e-1 4.905575587565e-1 2.322088291167e-1 4.170438438585e-1 7.047571164754e-2 6.382224793237e-2 1.068098411211e-2 2.410669367269e-2 8.262114266698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033601401835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561028089472e-1 5.143994809006e-1 4.168536443483e-1 7.997331581966e-1 3.929533663281e-1 4.978736447667e-1 2.419351245461e-1 4.501292077603e-1 7.917996569973e-2 4.040087479355e-2 1.189587463506e-2 5.431712902253e-2 7.782712189030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102661725745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193668293216e-1 5.588622225677e-1 3.836566083970e-1 7.216112553188e-1 4.242936417432e-1 4.979843278643e-1 2.670344612812e-1 5.252887159776e-1 1.121003763910e-1 4.710866377637e-2 1.229352974015e-2 6.336176655325e-2 6.969932681260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970944433300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716097360905e-1 5.326353870413e-1 3.714866727566e-1 8.043763031975e-1 3.619328602698e-1 5.567334063916e-1 1.944964043093e-1 4.573094701668e-1 5.488194392805e-2 5.197236238211e-2 7.231804710598e-3 3.045038145981e-2 7.582770059615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026736205151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.402862496921e-1 5.366626616636e-1 4.033792695453e-1 7.284629505183e-1 4.437838512344e-1 5.448865486749e-1 2.213572816841e-1 5.276324141390e-1 4.926536819016e-2 3.967479134845e-2 2.282401221995e-3 3.849499657217e-2 5.056742066616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004336031764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531917241231e-1 5.397032419340e-1 4.114345334616e-1 7.743082181673e-1 3.895390538175e-1 4.690272500463e-1 2.079220408395e-1 5.152726349125e-1 7.334643728421e-2 3.734980717274e-2 8.347939552859e-3 4.880030591890e-2 7.609284453397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116236154932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.208542743250e-1 5.387597324026e-1 4.089374312180e-1 7.211782951263e-1 4.479157600728e-1 5.309298406033e-1 2.769031369028e-1 5.175659902957e-1 7.520476065113e-2 4.423116341353e-2 6.405289206587e-3 5.202726775193e-2 7.532321296284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075684869662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.378824938352e-1 5.194216224201e-1 4.508039711164e-1 7.363417074042e-1 4.566741166953e-1 5.291558059674e-1 2.604329163121e-1 4.058068315230e-1 7.397770223273e-2 4.673644986244e-2 1.112523235872e-2 5.808183410355e-2 8.924418583047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020621985409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806595252141e-1 5.277573972609e-1 4.170296216813e-1 8.146909814919e-1 3.914624629586e-1 4.620500999406e-1 1.771582614073e-1 5.341793736117e-1 6.998731682295e-2 3.363930012695e-2 7.202746850283e-3 4.804398338485e-2 5.676091465762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033478595152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840051806349e-1 5.226640966069e-1 3.966212288997e-1 8.236678889093e-1 4.312999669944e-1 5.287773523744e-1 1.739693468079e-1 4.589619749586e-1 4.952144454545e-2 4.698136980530e-2 6.455755127267e-3 3.490016677597e-2 7.565282271144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057285098862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.349475519153e-1 5.396294521504e-1 4.126867631401e-1 7.129467561671e-1 4.380427213821e-1 5.608086111078e-1 2.302101862292e-1 5.362222223546e-1 5.169680950527e-2 4.669587526595e-2 2.318948654411e-3 4.015366379729e-2 5.092553719248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026078764003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.483295401371e-1 5.282223768492e-1 4.328485640449e-1 7.523529240960e-1 3.898109566705e-1 5.470345721463e-1 2.195165797453e-1 5.277157455010e-1 5.305465540022e-2 4.504977078847e-2 2.081855734463e-3 3.331929485604e-2 4.674192803309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022894525743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.543632863570e-1 5.267655305673e-1 4.253805169232e-1 7.633789788261e-1 4.127551484721e-1 5.384329939797e-1 2.062091877709e-1 5.190220103196e-1 4.991113514067e-2 4.474844798010e-2 2.229106387383e-3 3.366836088040e-2 4.602982213858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020862095062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.554595822993e-1 5.256469726410e-1 4.147395989601e-1 7.733980881794e-1 4.350119368860e-1 5.183710795668e-1 1.941646208363e-1 5.294081906939e-1 4.689300608037e-2 3.582190873337e-2 1.992014491492e-3 4.108213912091e-2 4.887295657280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035479660290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.455360752993e-1 5.323688884149e-1 4.097382338405e-1 7.360798359114e-1 4.393408242147e-1 5.367683222171e-1 2.129376040713e-1 5.384283740130e-1 4.829485919785e-2 3.957987211570e-2 2.063810064001e-3 4.447571157534e-2 4.986724935469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023888570137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697116586891e-1 5.270127760551e-1 3.893685378142e-1 8.243852113728e-1 3.817276280728e-1 4.588547827285e-1 2.062364907403e-1 5.218382262552e-1 8.132582507742e-2 3.706254251775e-2 8.515150447246e-3 4.972292187409e-2 6.812681849211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005905883784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.580943012820e-1 5.369461433328e-1 3.677804589732e-1 7.895351533539e-1 4.052572473544e-1 4.717920462309e-1 2.041214269923e-1 5.303866921442e-1 8.936170742328e-2 3.622268168828e-2 8.690441885046e-3 4.941468792732e-2 5.830289519579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088648391696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.232446137747e-1 5.452459749899e-1 4.287794678845e-1 6.806638697938e-1 4.207674453479e-1 5.572008429909e-1 2.575304084315e-1 5.702111534788e-1 5.599526801724e-2 5.061786102642e-2 2.228329373025e-3 4.387291185503e-2 5.229024473260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029410495074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848255786853e-1 5.171495168119e-1 3.755536664832e-1 8.220748616653e-1 4.178853530267e-1 5.257269052141e-1 1.965614488583e-1 4.420436025020e-1 5.909764470054e-2 5.660330846739e-2 9.098609798904e-3 3.246298971019e-2 9.032700915002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033684115416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722396044360e-1 5.187049422678e-1 3.813838194431e-1 8.331984036608e-1 3.895116492402e-1 4.667334587486e-1 2.138283254013e-1 5.049578219527e-1 8.714415761728e-2 3.660967096507e-2 1.001573748647e-2 5.113758472834e-2 6.821893946837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024403560624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788617023622e-1 5.273999684463e-1 4.110013313448e-1 8.161797206502e-1 3.919959637699e-1 4.590226395090e-1 1.841156254299e-1 5.337214662239e-1 7.199481453750e-2 3.510168568773e-2 7.527165828754e-3 4.961652177142e-2 5.786495506243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028161607635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843130946202e-1 5.205589801367e-1 3.940754499830e-1 8.334518163902e-1 4.270410282270e-1 5.251654679267e-1 1.749843360538e-1 4.543580011251e-1 4.892701152716e-2 4.858064984540e-2 6.251812589980e-3 3.429464877048e-2 7.615931043902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075510760096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.255646324623e-1 5.410580689405e-1 4.160968524362e-1 7.042902669288e-1 4.358145138699e-1 5.614637499307e-1 2.461429534937e-1 5.452227457269e-1 5.311615804798e-2 4.975438107624e-2 2.085171365014e-3 4.479878538594e-2 5.010248043176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025372404369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.417216498336e-1 5.285738001838e-1 4.300178754389e-1 7.440567587545e-1 3.883237939570e-1 5.524048612094e-1 2.279418187585e-1 5.295602105126e-1 5.305104499451e-2 4.729157222261e-2 2.050827472059e-3 3.460388166146e-2 4.577430936981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021806572866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.496561767852e-1 5.283716433713e-1 4.264623788095e-1 7.585242892293e-1 4.111318316656e-1 5.423533434826e-1 2.097484680004e-1 5.189161134946e-1 5.058462293805e-2 4.334873652769e-2 2.144040489028e-3 3.471125488253e-2 4.585367319067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020560904183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.527805724647e-1 5.260785100242e-1 4.076941588658e-1 7.741556514102e-1 4.340343279060e-1 5.190819506374e-1 2.001112768859e-1 5.310011614822e-1 4.638523010545e-2 3.665779393168e-2 1.949262363238e-3 4.148274461502e-2 4.914826349102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042965164409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.395988295789e-1 5.336169136199e-1 4.054955402797e-1 7.341940816558e-1 4.321229406104e-1 5.367504085119e-1 2.267747476614e-1 5.458335419274e-1 4.986163257194e-2 4.046183575732e-2 1.946478960925e-3 4.550892780691e-2 5.079928546605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041271785081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729131062126e-1 5.215802632612e-1 3.926131407365e-1 8.189465561005e-1 3.960236429726e-1 4.419930383002e-1 2.163758368656e-1 5.216943707658e-1 9.040390479938e-2 3.571979235910e-2 1.022027988820e-2 5.511889189478e-2 6.766896092461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005868003894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750291142933e-1 5.291368723528e-1 3.721735613877e-1 8.096171375353e-1 3.965043354168e-1 4.626312693697e-1 1.996477994973e-1 5.242992068102e-1 8.251052191895e-2 3.559752779571e-2 8.596760550881e-3 4.867440549696e-2 6.144949146887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083096984666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.241973320695e-1 5.446948246703e-1 4.301997659414e-1 6.837155961436e-1 4.202553878182e-1 5.603068833315e-1 2.545080710535e-1 5.626655611474e-1 5.510562482406e-2 5.163440850241e-2 2.185133243359e-3 4.294096110584e-2 5.068743481520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028011174801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814208195945e-1 5.201484146376e-1 3.736442071403e-1 8.293973307178e-1 4.137299716720e-1 5.345223778632e-1 1.959668911565e-1 4.398063534183e-1 5.675381345706e-2 5.425233123601e-2 8.228494256443e-3 3.275691171589e-2 8.738325793539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007343409087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759938788252e-1 5.251364518165e-1 3.765379131870e-1 8.263118456056e-1 3.866183028018e-1 4.695473173857e-1 1.955558012690e-1 5.217417968637e-1 7.663705600762e-2 3.601701916636e-2 7.559323433901e-3 4.737793919703e-2 6.230876352722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022559650476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710293579752e-1 5.269621428211e-1 3.872469711825e-1 8.228173904652e-1 3.856780429833e-1 4.546705703521e-1 2.046091865727e-1 5.317655833825e-1 8.038934567112e-2 3.707906353195e-2 8.232138595010e-3 5.050307199267e-2 6.157678495113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028440031441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842441961927e-1 5.222469098112e-1 3.930836161541e-1 8.150082636919e-1 4.259830979778e-1 5.296482815065e-1 1.827745331872e-1 4.466605934333e-1 5.323873730380e-2 5.311761076634e-2 7.159603385152e-3 3.311949368548e-2 8.215509434557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070770837620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.286100262660e-1 5.414691557434e-1 4.214520575436e-1 7.060547121573e-1 4.331440127823e-1 5.610825099321e-1 2.414167531120e-1 5.413711107252e-1 5.294020146613e-2 4.782655690856e-2 2.192976959756e-3 4.390386128430e-2 4.930690273955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010603572814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.495307559515e-1 5.268147563596e-1 4.311834326177e-1 7.567380365400e-1 3.798956063911e-1 5.512282338602e-1 2.179587546443e-1 5.202023453822e-1 5.222380678149e-2 4.528606648168e-2 2.030279011203e-3 3.440845730335e-2 4.310304148990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013107654240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.527720558712e-1 5.279789296411e-1 4.234830726443e-1 7.623107359534e-1 4.135852738326e-1 5.400546249626e-1 2.057066197441e-1 5.144981768743e-1 4.989246334257e-2 4.215816615231e-2 2.252661632924e-3 3.435391097854e-2 4.406096260987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026768109122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.437004771343e-1 5.313912495793e-1 4.079971009051e-1 7.540279508433e-1 4.310726653904e-1 5.249626558671e-1 2.137019178031e-1 5.379633275520e-1 4.606018242033e-2 4.017076434510e-2 2.078480112743e-3 4.331333665147e-2 5.032800051770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067492532444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341750613839e-1 5.294447227028e-1 3.921180498535e-1 7.344049042380e-1 4.408785268136e-1 5.525473169603e-1 2.520054551981e-1 5.377537784205e-1 4.986186837718e-2 4.253256304511e-2 2.017182998507e-3 4.457184573439e-2 5.518125671762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031171833232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601603497814e-1 5.154158097865e-1 4.220189557784e-1 7.975572294031e-1 3.939017147830e-1 4.758641466138e-1 2.358143798223e-1 4.584564319502e-1 8.322079471758e-2 3.903227357762e-2 1.233260283266e-2 5.932778278995e-2 7.806936139511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992146385034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593165085872e-1 5.385828710181e-1 3.425651383489e-1 7.942893255355e-1 3.914217778416e-1 4.869334109861e-1 2.050501063740e-1 5.285310450178e-1 9.363052007846e-2 3.649413423528e-2 9.245070472062e-3 4.913104066136e-2 5.695543587788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.121026122469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176146592739e-1 5.449136555101e-1 4.440764783724e-1 6.677659923654e-1 4.173280215841e-1 5.572802507625e-1 2.798684541585e-1 5.715244651486e-1 6.299226996113e-2 5.698497103079e-2 2.230824600748e-3 4.325395415992e-2 5.519212554113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025964925001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686808776414e-1 5.109872233117e-1 3.871199948373e-1 8.160067274001e-1 4.091279772013e-1 5.012939662605e-1 2.279167166152e-1 4.438198449909e-1 6.842925278685e-2 6.689624915885e-2 1.212757239904e-2 2.602382533942e-2 8.753469705851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015492507158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649220840517e-1 5.344040422997e-1 4.006647140638e-1 7.880041517554e-1 3.866970044418e-1 4.835379858372e-1 2.030854431764e-1 5.039100942808e-1 7.626596390587e-2 3.884485438477e-2 9.607788020975e-3 4.910336936692e-2 7.644501157229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024518877891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625427605048e-1 5.298844234448e-1 3.664533389464e-1 8.039752399304e-1 3.997079084090e-1 5.502885476920e-1 2.214752340406e-1 4.345545204177e-1 6.303227741162e-2 6.241034620753e-2 9.762167494649e-3 2.874657264398e-2 9.168554074775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063596773019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.484173064945e-1 5.384797267032e-1 4.268548624856e-1 7.571753452131e-1 4.104177146195e-1 4.906213074055e-1 2.289680454193e-1 5.209531774276e-1 7.371108101655e-2 4.177730288056e-2 7.263273378371e-3 5.156442252895e-2 6.739320744600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027746639295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775413850759e-1 5.277708061452e-1 4.127884723622e-1 8.243196730372e-1 3.874071369346e-1 4.609955991738e-1 1.890329858748e-1 5.259672485380e-1 7.121215529218e-2 3.548015183237e-2 6.878336835831e-3 4.558168676792e-2 6.277100142494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023121337263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756289640332e-1 5.263627418812e-1 3.789577216456e-1 8.030683128261e-1 4.100286226458e-1 5.341965695572e-1 1.987862040306e-1 4.435531423779e-1 5.821703735941e-2 5.935677577902e-2 9.084908113012e-3 3.281359349845e-2 9.306674351585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.122827116443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.235936822259e-1 5.467213713730e-1 4.157814161241e-1 7.343529959904e-1 4.135509392072e-1 5.028944336027e-1 2.747812323064e-1 5.230599190151e-1 9.338361957248e-2 4.450883778924e-2 1.027924209502e-2 6.394073969488e-2 7.597868744700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.119506110366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.345092551139e-1 5.331903661903e-1 3.964103286840e-1 7.415374864436e-1 4.255700236968e-1 4.726135072448e-1 2.805811291591e-1 5.217890306017e-1 1.055523518909e-1 4.347016575382e-2 1.326950502313e-2 6.936869259667e-2 8.164426796741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031751560235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647254253659e-1 5.171948317076e-1 3.661754622766e-1 8.127936749500e-1 3.995984782994e-1 4.521147377967e-1 2.326316243537e-1 5.221190600814e-1 9.020592106831e-2 3.640418102967e-2 1.130980633275e-2 5.804719588913e-2 6.843116108419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.099176876891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.174581845385e-1 5.422593232065e-1 4.212447607133e-1 6.968043614056e-1 4.296647055463e-1 5.638735858707e-1 2.685393933268e-1 5.517404580928e-1 5.668986745187e-2 4.987195648389e-2 2.098072583276e-3 4.610646260379e-2 5.282574506735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.132499036083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.276335241997e-1 5.436669221884e-1 4.030897159652e-1 7.357422592327e-1 4.198056659433e-1 4.996061924007e-1 2.765705293046e-1 5.160860617825e-1 1.042222828200e-1 4.604010941748e-2 1.200904789576e-2 6.606934238753e-2 8.195738254539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011528524980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.553198318035e-1 5.292947344418e-1 3.486841387131e-1 8.020263953888e-1 3.908202623015e-1 5.574801311841e-1 2.262180976683e-1 4.488593306789e-1 6.088639036504e-2 6.099903120568e-2 9.083152037856e-3 3.036786674240e-2 9.148916244928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016744470607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.439186847759e-1 5.287619062097e-1 4.295140320206e-1 7.465313936886e-1 3.921897725912e-1 5.482657705206e-1 2.211927146029e-1 5.260255198652e-1 5.175272069825e-2 4.651284374531e-2 2.117431980133e-3 3.541412225493e-2 4.454755765309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040450313321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.397904176878e-1 5.332227116731e-1 4.087965900095e-1 7.347974302367e-1 4.301801681149e-1 5.355789219834e-1 2.250447165795e-1 5.461115636730e-1 4.909873995429e-2 4.055212332530e-2 1.900580069805e-3 4.496764733163e-2 5.040870268187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020488784220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.507421810792e-1 5.277712523456e-1 3.576102732500e-1 7.974903293754e-1 3.882088681170e-1 5.474821735042e-1 2.386822457772e-1 4.451170599636e-1 6.445523479784e-2 6.550888631058e-2 1.021933763000e-2 2.925657792210e-2 9.794436414683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.138726186646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.344939013020e-1 5.330389131627e-1 4.106443815247e-1 7.381815150443e-1 4.165175038543e-1 5.010008468687e-1 2.792562201005e-1 5.129471943618e-1 1.019932814014e-1 4.477296671229e-2 1.334421785267e-2 6.838203305667e-2 8.415321140408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031740936818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709297536685e-1 5.240064600790e-1 3.812669418342e-1 8.184223143626e-1 3.966222271594e-1 4.405520680899e-1 2.168480762132e-1 5.267294656504e-1 9.056856589281e-2 3.558096176532e-2 1.015823853016e-2 5.368296846465e-2 6.637289510779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027671068907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809517055271e-1 5.226670053371e-1 3.851999206261e-1 8.192139585859e-1 4.226898402244e-1 5.351686423044e-1 1.901332575069e-1 4.367600734855e-1 5.676657540104e-2 5.402569030404e-2 7.669181715098e-3 3.245270709798e-2 8.397251079154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120324865089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.355834604527e-1 5.317278830432e-1 4.114561166194e-1 7.440332914878e-1 4.235277021652e-1 4.967237632533e-1 2.704757840005e-1 5.071102980972e-1 9.614712263514e-2 4.282755160562e-2 1.215985246929e-2 6.493871299863e-2 8.361332626087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.111583607307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285932842356e-1 5.490309030854e-1 4.149261259617e-1 7.342813215582e-1 4.134483812211e-1 5.136168847750e-1 2.649802511850e-1 5.088084919622e-1 8.637559113361e-2 4.466073009005e-2 1.001388206993e-2 6.063906778646e-2 8.220869224308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005297811133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764159547408e-1 5.275590838995e-1 3.834533362753e-1 8.179814598720e-1 3.908915482417e-1 4.668412679792e-1 1.898077566465e-1 5.254183038132e-1 7.492563630912e-2 3.554990446037e-2 7.250509840037e-3 4.790778507862e-2 6.129526397637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073771130511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.274590393281e-1 5.384023524266e-1 4.227636584474e-1 7.167997896240e-1 4.288055019872e-1 5.624411188842e-1 2.437862793631e-1 5.418367530717e-1 5.344411995732e-2 4.527412542803e-2 2.131740345130e-3 4.208302595827e-2 4.854362568992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120079377242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.255272180288e-1 5.473503768383e-1 4.162139477640e-1 7.347153379067e-1 4.060472826683e-1 5.007308754744e-1 2.727815584998e-1 5.297744545244e-1 9.015993659334e-2 4.417271209447e-2 9.943710958748e-3 6.309039707590e-2 7.957156881447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019430801661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.521775856053e-1 5.295996402578e-1 3.531914514576e-1 8.013082418925e-1 3.876047396558e-1 5.528529007197e-1 2.350366886540e-1 4.436043578775e-1 6.341031924206e-2 6.373473270143e-2 9.646218265927e-3 3.014187330890e-2 9.712205202249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018291338606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.419951966114e-1 5.303182947472e-1 4.289461672483e-1 7.429427065482e-1 3.937842471419e-1 5.483028134553e-1 2.245972153772e-1 5.253638802120e-1 5.236400195561e-2 4.708981118209e-2 2.004981975631e-3 3.537744982526e-2 4.520457232587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060710745041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.279676732035e-1 5.355886698766e-1 4.048007147057e-1 7.013033385477e-1 4.305054462715e-1 5.424048010283e-1 2.543171495098e-1 5.641384737032e-1 5.103283809006e-2 4.392012825627e-2 1.915603864234e-3 4.921108070688e-2 5.360482727743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018683488635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.525402725044e-1 5.368495377696e-1 3.624581187680e-1 7.924632635055e-1 3.933622833547e-1 5.628425986594e-1 2.232424317408e-1 4.412901968079e-1 6.187799282949e-2 6.122618459977e-2 9.105717282673e-3 3.056264483382e-2 9.086224597861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.119046563783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.396484491507e-1 5.248430753319e-1 4.115800071247e-1 7.474562053345e-1 4.276111929286e-1 4.674736620003e-1 2.700027803476e-1 5.271055951535e-1 1.025375200145e-1 4.026856055580e-2 1.225914765835e-2 7.053381844855e-2 7.772654973397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031431045448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628081872311e-1 5.150603861263e-1 3.891381461379e-1 8.162458807335e-1 4.161022790650e-1 4.208607389365e-1 2.369196343476e-1 5.117048873183e-1 8.934858789873e-2 3.339185978698e-2 1.090341026904e-2 5.705537715363e-2 7.189167044367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027992955589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757379908243e-1 5.233363549458e-1 3.854344946608e-1 8.041250137973e-1 4.063306111750e-1 5.290289759329e-1 2.015796233351e-1 4.449439437364e-1 6.091553010752e-2 5.996963286418e-2 9.233871941871e-3 3.182880380770e-2 9.552810846050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069600029982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.336085066025e-1 5.498762344719e-1 4.033401566295e-1 7.253194504627e-1 4.258819631948e-1 4.651094806572e-1 2.467970268802e-1 5.387016668433e-1 1.004523543029e-1 4.133327137299e-2 1.135612834481e-2 6.213946641724e-2 6.568432380249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084570698439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.380254784799e-1 5.478949064784e-1 4.159791192436e-1 7.521638336930e-1 4.103486156722e-1 4.917397146402e-1 2.445307239348e-1 5.336444178322e-1 8.145805094341e-2 4.019979350392e-2 7.683434982320e-3 5.421145699593e-2 6.669115203890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001408871207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729073938723e-1 5.311201412960e-1 3.872643037245e-1 8.026281160384e-1 3.880338389763e-1 4.721914891030e-1 1.926276687495e-1 5.283469199035e-1 7.199692377446e-2 3.745560199742e-2 7.046869546213e-3 4.684742891255e-2 6.294217531311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066595293030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.323867414711e-1 5.380592118701e-1 4.235649222613e-1 7.164628068345e-1 4.311875211771e-1 5.579018004576e-1 2.365384959376e-1 5.416594402634e-1 5.268274208608e-2 4.115661853374e-2 2.261684215533e-3 4.264122262177e-2 5.009208530025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060782369831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.464021765590e-1 5.432339702922e-1 4.173688005873e-1 7.455096072531e-1 4.235135385748e-1 4.941405703631e-1 2.268134374781e-1 5.285238114105e-1 7.415262392862e-2 3.855601295020e-2 6.930750695110e-3 5.356541679376e-2 6.207165294481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008556399091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739424916328e-1 5.305340628673e-1 3.782938022670e-1 8.083404299490e-1 4.115725010476e-1 5.521747716858e-1 1.912268532850e-1 4.430345246328e-1 5.524227161203e-2 5.184465112431e-2 7.055108606024e-3 2.926423349600e-2 7.603069688553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011973849673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.553735634825e-1 5.277324502593e-1 4.326723284525e-1 7.578956074273e-1 4.081883908462e-1 5.369971769633e-1 2.002273262172e-1 5.185734739388e-1 5.068094368714e-2 4.222569970313e-2 1.985451326569e-3 3.360659604354e-2 4.581484132509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021246803553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.504315583709e-1 5.321710729186e-1 4.184197709388e-1 7.357087169563e-1 4.370499640953e-1 5.313276114294e-1 2.010963325010e-1 5.327091762468e-1 4.771823329325e-2 4.198738954824e-2 1.867771958232e-3 4.135174865933e-2 4.940745663679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.081533464348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.293654464991e-1 5.386634276991e-1 4.305591293831e-1 7.129886283175e-1 4.238598924272e-1 5.502160306255e-1 2.482524252472e-1 5.541768846441e-1 5.361643517184e-2 4.800298386434e-2 2.216494012550e-3 3.916105935657e-2 5.045462710025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013634572277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.590887751426e-1 5.197419609848e-1 4.292330620627e-1 7.858324380651e-1 4.140437383083e-1 5.367859384872e-1 1.976487642741e-1 5.011905375636e-1 5.070121421539e-2 4.069010008003e-2 1.980285995184e-3 3.371675859206e-2 4.298099850602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966467441539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.524296808246e-1 5.476196177271e-1 4.007329031009e-1 7.425489000614e-1 4.149943497965e-1 5.511483186973e-1 1.963923907891e-1 4.581419647874e-1 5.267958047980e-2 5.829189784318e-2 7.669568140132e-3 3.068627090532e-2 5.313199838659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021037743452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056284166864e-1 5.776234091009e-1 4.006174744489e-1 6.593174689424e-1 4.193874436938e-1 4.886870479913e-1 2.552333225780e-1 5.410057732292e-1 7.112295389662e-2 5.182564113891e-2 2.363773886619e-2 6.650014689091e-2 6.045090598835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993341239244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773402600805e-1 5.278512169341e-1 3.897541814219e-1 7.955686315423e-1 4.238981011943e-1 5.182222077725e-1 1.870571428331e-1 4.523482916224e-1 4.889196415615e-2 5.687507448616e-2 1.005884582901e-2 2.985000248817e-2 7.562531888335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974111510879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601696756048e-1 5.428813301801e-1 4.009875446821e-1 7.340825001699e-1 4.132562927778e-1 4.702798713371e-1 1.962543069420e-1 5.175645444668e-1 7.264948979083e-2 4.321763234109e-2 1.093023237223e-2 5.337332246339e-2 5.846476775090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044958363600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.394786549823e-1 5.447856129034e-1 4.180440410425e-1 7.404446810729e-1 3.887924400273e-1 4.878845426404e-1 2.422353190093e-1 5.248929558813e-1 8.177388475459e-2 3.942269931053e-2 1.422545361054e-2 5.681331642320e-2 6.616476194174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007309228938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.602890047675e-1 5.348507336202e-1 3.922292882278e-1 7.756078509770e-1 4.284011332335e-1 5.270815186342e-1 2.121785733688e-1 4.346661557465e-1 5.619122041569e-2 6.719542937306e-2 1.324337873253e-2 2.843198884875e-2 7.694295299220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032302486933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.488084230321e-1 5.271714588385e-1 4.097252599284e-1 7.599895187056e-1 4.366968902310e-1 5.224213285211e-1 2.115378715170e-1 5.385671859294e-1 4.647346379506e-2 3.638793193545e-2 1.876544706187e-3 4.149659131029e-2 5.115001848262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000309064981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732304223771e-1 5.330624181833e-1 4.301315999618e-1 7.753943540417e-1 4.088843793479e-1 4.507474785639e-1 1.925856635110e-1 5.108818959339e-1 6.746806278605e-2 3.499099167200e-2 1.013912225986e-2 5.411629225452e-2 5.867638408793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028040599923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.349931822372e-1 5.450994471232e-1 4.297697751237e-1 7.220547187752e-1 4.350627120734e-1 4.710445998346e-1 2.319597879411e-1 5.084716212488e-1 7.154272492384e-2 3.647819902475e-2 1.126169271129e-2 6.471897009180e-2 6.558316881370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051896209380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370981072264e-1 5.433284074405e-1 4.216283054752e-1 7.341610744539e-1 4.396913661502e-1 4.962965722791e-1 2.295905779749e-1 5.368269906471e-1 6.197300786406e-2 3.740347704901e-2 6.300469717349e-3 5.068307253427e-2 5.691478056858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071368953944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282367159681e-1 5.418429164066e-1 4.317616393818e-1 6.973090737096e-1 4.259613352960e-1 5.587789411152e-1 2.406210406366e-1 5.523550652880e-1 5.369001238876e-2 4.787862660352e-2 2.066855020121e-3 4.025065188091e-2 5.061608024841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007932668418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569023871792e-1 5.224511979596e-1 4.264451013615e-1 7.818497868453e-1 4.166472348033e-1 5.414317266707e-1 1.944508866430e-1 5.011511168281e-1 5.154513574468e-2 3.673166963760e-2 1.849546783290e-3 3.320749340730e-2 4.326938455412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970491698581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736899823135e-1 5.374206197852e-1 4.129897872481e-1 7.478340079922e-1 4.268088885992e-1 5.416549714803e-1 1.741199022519e-1 4.584354111404e-1 5.004644838768e-2 5.152674337199e-2 5.857767604492e-3 3.225968438428e-2 5.784748402145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042227166561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.293913543080e-1 5.464436090657e-1 4.192976618394e-1 7.178861124748e-1 4.380851682367e-1 4.831550953989e-1 2.353511955035e-1 5.453220089296e-1 6.537096429031e-2 4.393187630462e-2 8.184184311968e-3 5.315392532148e-2 5.665401057597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995122267932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697565209554e-1 5.368266053588e-1 4.033178241369e-1 7.600852009525e-1 4.297039716500e-1 5.252362045490e-1 1.889973622545e-1 4.528092797705e-1 5.191359771732e-2 5.914121228382e-2 1.034238544266e-2 3.188123400076e-2 7.511086886027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971613572727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783746452762e-1 5.348062482459e-1 4.073422543488e-1 7.720327624416e-1 4.065884617565e-1 4.728822121968e-1 1.807293604851e-1 5.050562162360e-1 6.672803254344e-2 3.662953769547e-2 8.931950488876e-3 4.548150841178e-2 5.603038260090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039343233778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.374116527150e-1 5.409406839917e-1 4.282424322238e-1 7.366915662823e-1 4.365029789946e-1 4.744868602421e-1 2.293102617648e-1 5.213251819048e-1 6.704404550878e-2 3.738426448876e-2 8.659855034921e-3 5.882585371763e-2 6.251759690857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993536380755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.615874435902e-1 5.381626870142e-1 3.972220628002e-1 7.659962812479e-1 4.214657932852e-1 5.250289928112e-1 2.030760935997e-1 4.426883898722e-1 5.472951820097e-2 6.590785364241e-2 1.243016032844e-2 2.925185293490e-2 7.598925142764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028035330960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.491169736058e-1 5.250376210751e-1 3.965164926464e-1 7.847538304179e-1 4.257591897165e-1 5.179949462798e-1 2.148135132123e-1 5.390621416585e-1 4.558263466084e-2 3.578381502677e-2 1.805698950554e-3 4.088025286993e-2 5.092822083952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993090436120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642396968481e-1 5.387474683813e-1 4.083433250721e-1 7.573553565980e-1 4.051631958480e-1 4.474547370404e-1 2.049785481635e-1 5.182664821338e-1 7.442775736432e-2 4.088394620353e-2 1.354681892017e-2 5.939280923811e-2 6.029029430857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052977956022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.246830928495e-1 5.440169531146e-1 4.164221176811e-1 7.304255550928e-1 4.245685999244e-1 4.707417201446e-1 2.564594029310e-1 5.220337606150e-1 7.766240042249e-2 3.933356619673e-2 1.453675076824e-2 6.600917280396e-2 6.608486347733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038566178143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.169009439193e-1 5.612608654495e-1 4.055815119070e-1 6.971968160296e-1 4.312848512104e-1 4.860764523087e-1 2.489975794528e-1 5.454720676657e-1 7.039885086022e-2 4.697985919283e-2 1.043134931522e-2 5.950258438567e-2 5.848244644589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.086239036905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282681861116e-1 5.425389293706e-1 4.346745088638e-1 7.060376263288e-1 4.208965141065e-1 5.537345518908e-1 2.497128574224e-1 5.519943191512e-1 5.722161223936e-2 4.818016491005e-2 2.265218526842e-3 3.944090360452e-2 5.127364437817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011917037020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.525544987859e-1 5.243235231367e-1 4.266509008383e-1 7.736157878310e-1 4.173616876810e-1 5.448346470123e-1 1.990106809865e-1 5.028457061528e-1 5.129433440079e-2 3.960843806656e-2 1.903867006153e-3 3.503378744133e-2 4.287917768017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972872389460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700631551878e-1 5.367070048615e-1 4.092693903335e-1 7.548156486335e-1 4.272577445579e-1 5.418762450202e-1 1.781570240190e-1 4.556401582809e-1 5.009592802877e-2 5.334318799450e-2 6.035561991125e-3 3.293880984291e-2 5.667253070891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061757071973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.503720582769e-1 5.329291341038e-1 4.301990275284e-1 7.599926707825e-1 4.343242075131e-1 4.913392061196e-1 2.212247741664e-1 5.365528166134e-1 5.862253079824e-2 3.617193282705e-2 5.565983419555e-3 4.945407292055e-2 5.500865690368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990185937944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698185989827e-1 5.376853789892e-1 3.963179163544e-1 7.445572260440e-1 4.323397355849e-1 5.277928790647e-1 1.888896525891e-1 4.612322436513e-1 5.186880218486e-2 5.851981404193e-2 1.113268827415e-2 3.153426318234e-2 7.849673900002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971188918572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719326871270e-1 5.403542162837e-1 3.956696556322e-1 7.480848328266e-1 3.985625246812e-1 4.736300033150e-1 1.967487798118e-1 5.114141926865e-1 7.488881477343e-2 3.680971365117e-2 1.240977945086e-2 5.270111419961e-2 5.798260413307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025870196211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.348182893812e-1 5.457866515352e-1 4.224570594554e-1 7.212280635797e-1 4.334466085708e-1 4.679754007854e-1 2.310627021807e-1 5.111622540655e-1 7.505595029129e-2 4.220058487432e-2 1.224627540768e-2 6.268387021493e-2 6.574648586938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999834005758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659713090863e-1 5.356556360272e-1 4.029895569554e-1 7.597647606434e-1 4.268814405191e-1 5.237898468934e-1 2.060413228411e-1 4.426531471456e-1 5.659355706247e-2 6.400304884191e-2 1.240899268758e-2 2.734433295779e-2 7.573705409718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040152475693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.527357605461e-1 5.230327336105e-1 4.123182692915e-1 7.811612797063e-1 4.384344540492e-1 5.233396823581e-1 2.050213943732e-1 5.309520734356e-1 4.706817734300e-2 3.522519288501e-2 1.748313969511e-3 3.946673183865e-2 4.964841228621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998803803038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732240326789e-1 5.360075721498e-1 4.327973372516e-1 7.629001027550e-1 4.066000193321e-1 4.543766411953e-1 1.882934503266e-1 5.139700105195e-1 7.017828225765e-2 3.518184388013e-2 1.024867960896e-2 5.584437755382e-2 5.918145352847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012547327733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.433912298923e-1 5.424225499786e-1 4.375728677658e-1 7.320815664513e-1 4.260194676541e-1 4.719731925467e-1 2.179040182059e-1 5.047060625750e-1 6.860857308815e-2 3.734309153211e-2 1.055057372606e-2 5.669845176065e-2 6.327568255685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050639779661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.513197105329e-1 5.342999467527e-1 4.299437632577e-1 7.345702664056e-1 4.438513726019e-1 5.059814067250e-1 2.197570010078e-1 5.342655503968e-1 5.387017867001e-2 3.712063330709e-2 4.276415574464e-3 4.807805473976e-2 5.330547968948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975072030984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.369397840521e-1 5.672184423740e-1 4.247438817859e-1 6.805396828667e-1 4.242999180623e-1 4.518670796134e-1 2.126384335482e-1 5.171731670013e-1 6.402676864837e-2 4.437043803863e-2 2.626333817572e-2 6.635101153781e-2 5.864008527976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968806326205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.502182204334e-1 5.560796619100e-1 4.158515130994e-1 7.084620370324e-1 4.394203445052e-1 5.317244012799e-1 1.888966077325e-1 4.608657095165e-1 5.204726485219e-2 6.382584246961e-2 1.072296632369e-2 3.121009747786e-2 5.948165957261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047891653292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586817670491e-1 5.174298316176e-1 4.532367103600e-1 7.859445670361e-1 4.286881846087e-1 5.211326201410e-1 1.977055124532e-1 5.137152728165e-1 5.066657510346e-2 3.663872735131e-2 1.834017563636e-3 3.594947114633e-2 4.626839604461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997303206024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778178725866e-1 5.127114674605e-1 4.276939226375e-1 8.106414492488e-1 4.295486974035e-1 4.900252023211e-1 1.721280012493e-1 5.121430242118e-1 4.410664738292e-2 3.604599711511e-2 1.717727851269e-3 3.528977785079e-2 4.743341870519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039993263217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.498567148147e-1 5.238645397415e-1 4.423250758525e-1 7.555440219022e-1 4.191517384877e-1 5.397961608212e-1 2.117122721981e-1 5.142079961817e-1 5.087541052319e-2 4.532294978967e-2 1.865136567902e-3 3.993512367776e-2 4.553612265885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043254573102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.514307877006e-1 5.196813565213e-1 4.190045579613e-1 7.889693779576e-1 4.342224616825e-1 5.224208011043e-1 2.092961123016e-1 5.256981448582e-1 4.875969047711e-2 3.756617632843e-2 2.209355774361e-3 3.511222426595e-2 4.888352616937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988057014622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734091107902e-1 5.192180264880e-1 4.267383982785e-1 7.798548230157e-1 4.367260216270e-1 5.082392221806e-1 1.715426392089e-1 5.041744949091e-1 4.693861480031e-2 4.049141300683e-2 1.662112103285e-3 3.372443241544e-2 4.533770579809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063200111023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.368730733325e-1 5.347034274359e-1 4.529261377086e-1 7.110711236729e-1 4.137047392551e-1 5.472983636853e-1 2.366791214006e-1 5.417645676706e-1 5.450296486810e-2 4.830406341840e-2 1.881685888569e-3 3.418159189837e-2 4.930925078804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958824151564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.539608076418e-1 5.523019748007e-1 4.296418686086e-1 7.122676249384e-1 4.086094052091e-1 4.843416036070e-1 1.946982057176e-1 4.890171303181e-1 6.195629585075e-2 3.533231673943e-2 1.226283245178e-2 6.390753334129e-2 6.052655233988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046503727558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.558357264859e-1 5.182932142995e-1 4.169912240127e-1 7.895345295887e-1 4.375346855627e-1 5.234279506735e-1 2.084631782626e-1 5.260979910849e-1 4.791744755101e-2 3.515742566591e-2 1.854842486646e-3 3.604362029734e-2 4.935189158690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974326470244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814280253834e-1 5.177640432411e-1 4.206330348188e-1 7.742963242847e-1 4.278031478332e-1 5.096026718508e-1 1.677152885369e-1 5.097223320984e-1 4.610342179439e-2 3.869497712779e-2 1.760299995005e-3 3.259649991644e-2 4.620640336279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992969841861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769892865912e-1 5.167014029391e-1 4.255899630683e-1 7.864514125687e-1 4.349258419914e-1 5.019731296493e-1 1.717486011858e-1 5.125869437593e-1 4.505366914971e-2 3.504972028106e-2 1.739859158266e-3 3.702485308001e-2 4.713515843889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968158366346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547103483584e-1 5.483611058224e-1 4.335651747708e-1 7.213005034091e-1 4.012800249304e-1 4.879825287933e-1 2.061922068577e-1 4.655068222566e-1 6.738882522598e-2 3.813025135416e-2 1.869464617270e-2 6.345524676094e-2 6.159068163311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990108790219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.500563100464e-1 5.499769536469e-1 4.285979681095e-1 7.060114593574e-1 4.598298079016e-1 4.957349931582e-1 2.087264056878e-1 4.386091759087e-1 5.758192251850e-2 7.826722297279e-2 2.073300099200e-2 2.760990085853e-2 6.837366906063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070247053825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.425577027942e-1 5.226142887752e-1 4.499023938874e-1 7.693978790026e-1 4.204017589192e-1 5.339745640126e-1 2.243120913885e-1 5.287286115543e-1 5.291515765296e-2 3.595636236162e-2 2.130932937558e-3 3.926578572740e-2 4.808952481185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990566989255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757330948326e-1 5.153659532746e-1 4.252318496622e-1 7.976760105782e-1 4.292628974410e-1 4.915457320172e-1 1.733473582821e-1 5.157999722486e-1 4.411878077529e-2 3.540591698701e-2 1.797118229983e-3 3.786224968434e-2 4.742005524242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032230482294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.510690791065e-1 5.230974364147e-1 4.384068775666e-1 7.617842569374e-1 4.137191781691e-1 5.439864445143e-1 2.096547689239e-1 5.099144905875e-1 5.148825211914e-2 4.444614680887e-2 1.736841119526e-3 3.776928580755e-2 4.515742421874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045022271019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.498134681966e-1 5.235262321186e-1 4.084446250930e-1 7.740147455807e-1 4.476644454840e-1 5.371019457414e-1 2.096401061723e-1 5.182693385580e-1 4.901532116184e-2 3.891874609964e-2 1.902818891143e-3 3.665353221376e-2 5.005694570816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989771129522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714322326857e-1 5.187339537812e-1 4.258745482163e-1 7.832556966676e-1 4.357940212334e-1 5.088548199011e-1 1.739793463463e-1 5.054948892680e-1 4.661449710616e-2 3.881474786342e-2 1.696048670793e-3 3.379791789962e-2 4.542840988289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065341508968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354975160098e-1 5.350851334187e-1 4.541115855606e-1 7.065145886511e-1 4.150783949915e-1 5.477646251070e-1 2.390931785359e-1 5.407421294570e-1 5.500459868568e-2 5.085900933989e-2 1.799171936754e-3 3.499124931101e-2 4.880032796277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975303463308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.506170921319e-1 5.499979973318e-1 4.281979329671e-1 7.167362787941e-1 4.066697495800e-1 4.822855661338e-1 2.145358007791e-1 4.723104423609e-1 6.726644477792e-2 3.928211992370e-2 2.146576022755e-2 6.489684974112e-2 6.104142855892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042812598788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.530746159830e-1 5.228185775076e-1 4.160877581594e-1 7.702678209115e-1 4.374229622422e-1 5.311553006443e-1 2.099793317033e-1 5.248813382817e-1 4.953959721934e-2 3.916821512710e-2 2.076702010491e-3 3.659289570701e-2 4.974748329061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979551137805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798642269304e-1 5.162613004920e-1 4.183232384781e-1 7.866967728749e-1 4.271732381722e-1 5.094681650639e-1 1.705170669830e-1 5.070345665803e-1 4.616008059703e-2 3.768916783771e-2 1.807372314032e-3 3.284891873157e-2 4.570702275024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999263469354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734058134193e-1 5.175234297266e-1 4.309521726134e-1 7.862779513570e-1 4.374749115581e-1 5.002480421616e-1 1.732513209087e-1 5.130695106968e-1 4.528746332516e-2 3.474735932361e-2 1.737963298493e-3 3.820947265940e-2 4.707805830584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960883096725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546565263228e-1 5.522681023745e-1 4.344268366114e-1 7.140228168796e-1 4.044350826459e-1 4.819307079134e-1 1.893564841613e-1 5.112399420941e-1 5.864173429051e-2 3.630291547847e-2 9.427704438653e-3 5.685645669005e-2 5.731778682465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985201130896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.509646772028e-1 5.527592980801e-1 4.163977710303e-1 7.033337204215e-1 4.449412036790e-1 5.069530722968e-1 2.061335305404e-1 4.518775809831e-1 5.574757691695e-2 7.630378010653e-2 1.948592658512e-2 2.930180757033e-2 7.100118548340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059941041048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.507933402172e-1 5.205043766085e-1 4.462157395478e-1 7.841481593770e-1 4.237547636650e-1 5.241941503311e-1 2.120926329727e-1 5.244023912212e-1 5.068569179091e-2 3.504166970450e-2 2.026056157811e-3 3.785097544085e-2 4.823109401302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988029956265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748013461872e-1 5.174132481036e-1 4.263935486705e-1 7.867884782962e-1 4.297439145377e-1 4.936612709407e-1 1.728306559870e-1 5.174411663078e-1 4.399310901466e-2 3.490627206555e-2 1.813807137042e-3 4.007304391173e-2 4.817009510529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037607212469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.515330912571e-1 5.242276437131e-1 4.463720769024e-1 7.583149986261e-1 4.157792015958e-1 5.389724478577e-1 2.090530999268e-1 5.166438707239e-1 5.247319051715e-2 4.046888962379e-2 1.823287623999e-3 3.600326313346e-2 4.594215096798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034523807851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.510015558773e-1 5.234281399419e-1 4.150021340320e-1 7.672995518526e-1 4.457357508654e-1 5.289031381309e-1 2.037643982373e-1 5.263876943495e-1 4.711062866623e-2 3.798579307621e-2 1.707004444274e-3 3.670055401870e-2 4.949746435913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993337825699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729678855404e-1 5.159385196586e-1 4.256645185140e-1 8.024366962697e-1 4.370424327952e-1 5.034285320846e-1 1.716730894850e-1 5.017880879403e-1 4.608375089031e-2 3.647711519757e-2 1.677537984288e-3 3.281996754516e-2 4.533969179399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079209449950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.281211015833e-1 5.358463418362e-1 4.641555238159e-1 6.853381585762e-1 4.075932912726e-1 5.514370325801e-1 2.560321145669e-1 5.514080989955e-1 5.716843834055e-2 5.075817182106e-2 1.865317870779e-3 3.965444165746e-2 4.983141703328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985797018171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744034186255e-1 5.335517139869e-1 4.367478937419e-1 7.574575718871e-1 4.203869690832e-1 4.801522452553e-1 1.766632514317e-1 5.202267389696e-1 5.152768083075e-2 3.472825835386e-2 4.579299060226e-3 4.467197163388e-2 5.070000531140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012605293258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608766473994e-1 5.228388841857e-1 4.256085911088e-1 7.670030243166e-1 4.396745392746e-1 5.141007674365e-1 1.864890158122e-1 5.248877266632e-1 4.679177106296e-2 3.586511485023e-2 1.714835919671e-3 3.819457238336e-2 4.855980284448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974376144817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856554820230e-1 5.123950963291e-1 4.054666075311e-1 8.039678615588e-1 4.233783298322e-1 5.101824796936e-1 1.693730951679e-1 5.046955132074e-1 4.585729950377e-2 3.451670908936e-2 1.624529555325e-3 3.166482512508e-2 4.559831620020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996510747846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767408851889e-1 5.180778274002e-1 4.279722111558e-1 7.812008905066e-1 4.372093947895e-1 5.029181922208e-1 1.705017029792e-1 5.159500233228e-1 4.468204232904e-2 3.388741779111e-2 1.599178620022e-3 3.780947785999e-2 4.796150368210e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.008740514079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.377328784476e0 3.128732885583e-1 1.102705526436e0 1.807100598320e0 1.198119412160e0 1.369312764417e-1 -1.209082567969e-1 1.124751871023e-1 2.102036164645e-2 1.404967573440e-2 1.246099757868e-2 1.373884891551e-2 2.084481350699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970363589688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.392068450738e0 3.071430504415e-1 1.034587713980e0 1.886082850206e0 1.026666257645e0 1.586403874392e-1 -1.175923888144e-1 1.879048182201e-1 2.725870878328e-2 1.452924899087e-2 1.378538807894e-2 1.458026237043e-2 2.470884160841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964728571152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.383176258053e0 3.143772324081e-1 1.030381775317e0 1.867208614588e0 1.046846131247e0 1.633263499471e-1 -1.126974298048e-1 1.778883991062e-1 2.630127436709e-2 1.462930378193e-2 1.403858117658e-2 1.429269083620e-2 2.495939012825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.803593460229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.342473388807e0 3.683952050492e-1 8.073156191619e-1 1.827912844147e0 7.840779679138e-1 2.829775926850e-1 -2.594463847981e-2 2.937751192258e-1 3.394549256156e-2 1.822811336129e-2 1.671891869574e-2 1.792584836437e-2 3.579198873692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.824464107506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.349175424799e0 3.601330476969e-1 8.461400271177e-1 1.832442263086e0 8.078022793635e-1 2.735526141950e-1 -3.769062710838e-2 2.740708835060e-1 3.301186922423e-2 1.765122737073e-2 1.607523735539e-2 1.745335669035e-2 3.464650420899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.828246087116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.364970735480e0 3.505225754637e-1 7.968159386483e-1 1.845283100836e0 8.415131310158e-1 2.734282303415e-1 -4.162902203519e-2 2.788385251016e-1 3.355411132961e-2 1.790852649385e-2 1.584793196713e-2 1.781780003425e-2 3.337450243896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.516400541416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.096815678772e0 5.325872676452e-1 4.882900241540e-1 1.601654749716e0 4.921806502166e-1 5.232469676356e-1 1.125068097275e-1 5.024252187251e-1 4.722120998091e-2 2.778751212394e-2 1.522875048922e-2 2.639454083448e-2 5.006116139477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.497499015779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.084757508615e0 5.416935710681e-1 4.931664959412e-1 1.585412594387e0 4.440534969600e-1 5.153062954163e-1 1.161772680332e-1 5.495792021999e-1 4.879763259649e-2 2.732330451515e-2 1.528628739552e-2 2.673519498615e-2 4.921016366471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.533379013280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.115471928319e0 5.205206364565e-1 5.265364115020e-1 1.593974408094e0 4.923905890869e-1 5.227410073841e-1 1.076939074012e-1 4.906987432127e-1 4.656527499326e-2 2.678662576265e-2 1.479570452146e-2 2.535063233738e-2 4.985314420780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.492397427050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.104754084452e0 5.348670767052e-1 4.602351825176e-1 1.595165625246e0 4.409309150286e-1 5.165361322859e-1 1.126756252743e-1 5.596680262437e-1 4.910460295740e-2 2.764980165099e-2 1.515390297271e-2 2.676868703422e-2 4.888776468091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.494216019984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.098443302354e0 5.375183399352e-1 4.770606544129e-1 1.592875428852e0 4.361062488640e-1 5.229866581527e-1 1.160475939446e-1 5.451528023644e-1 4.859369861639e-2 2.766556731445e-2 1.506754988861e-2 2.700067965380e-2 4.969749563096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.609605337837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.166066175988e0 4.789586235372e-1 5.801635042202e-1 1.651573168331e0 6.068647199777e-1 4.295176412099e-1 7.345737103404e-2 4.694459701020e-1 4.624920964484e-2 2.448458316438e-2 1.491746922667e-2 2.367955179773e-2 4.422734960402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.641531609176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179086695176e0 4.634109536226e-1 6.725490182680e-1 1.643216709354e0 6.111276403857e-1 3.742826176341e-1 6.644551929591e-2 4.852361865796e-1 4.461173228914e-2 2.161434985010e-2 1.407449601966e-2 2.231016340093e-2 4.356552730106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.593890432038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.135535289302e0 4.948191970172e-1 6.387159893151e-1 1.624789790935e0 5.391583430570e-1 4.128618393579e-1 8.296254908978e-2 5.116386381007e-1 4.676324892245e-2 2.372473509974e-2 1.480921357731e-2 2.383455388138e-2 4.427704438197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.517531989761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.103375388434e0 5.309029070298e-1 5.383636647188e-1 1.606217747332e0 4.385511332519e-1 4.888088662671e-1 1.084049769653e-1 5.383865712468e-1 4.867005905949e-2 2.727622956468e-2 1.534955251451e-2 2.621276343906e-2 4.701212993771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.554222501334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.147823360762e0 5.056629812766e-1 5.317075572469e-1 1.624758549718e0 5.105377170134e-1 4.742545906899e-1 1.015610506696e-1 4.961461356017e-1 4.816266143609e-2 2.547013656539e-2 1.520804126871e-2 2.553039894551e-2 4.739932014058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.544304349310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.143117139294e0 5.095717459803e-1 5.246445974449e-1 1.616500732680e0 4.960094275642e-1 4.747203517832e-1 1.026924719590e-1 5.150660051654e-1 4.902833799041e-2 2.538435015712e-2 1.531650640189e-2 2.601657484589e-2 4.623610804463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.602992997295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.163932271877e0 4.813543317353e-1 5.969631449017e-1 1.637434679343e0 5.800762343374e-1 4.248689486177e-1 7.983918832864e-2 4.847911439651e-1 4.671322061201e-2 2.317094896592e-2 1.479642653501e-2 2.326694863844e-2 4.578550943786e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-9.020768653215e-4" y3="-9.450608274350e-3" z3="-6.063215204378e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242493156510e0" y3="7.171335221153e-1" z3="-1.026873085191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.128203604452e0" y3="1.896827752754e0" z3="4.351983182129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.257613243728e-2" y3="2.806712173546e0" z3="1.986573011590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504449026430e0" y3="-1.529163124125e-1" z3="3.026478837633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.056638112101e0" y3="6.538583386940e-1" z3="3.419351240570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.165137190269e0" y3="2.184846776578e0" z3="1.771834674341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463080546130e0" y3="2.929603497884e0" z3="8.351024606594e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916065402161e0" y3="-7.031562474579e-3" z3="1.268010083773e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.794032354611e0" y3="6.639699012738e-1" z3="1.552749871528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.746158967577e0" y3="2.150569859111e0" z3="-1.423793808318e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.752686104303e0" y3="2.835314190293e0" z3="3.068254446906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368430020596e0" y3="-6.907122250040e-3" z3="-2.985263699793e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131207628392e0" y3="7.100602576411e-1" z3="-1.188167572186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203815188928e0" y3="1.925635289771e0" z3="4.115118532316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459140985373e0" y3="2.810723292084e0" z3="2.155893984836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864638309622e0" y3="-1.568354232096e-1" z3="2.927783427911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.445952859440e0" y3="6.700029281364e-1" z3="2.813711781109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.533665758081e0" y3="2.173280748776e0" z3="1.359530114386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827989037123e0" y3="2.930542262762e0" z3="8.013291377455e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228750744514e1" y3="-6.346559907015e-3" z3="-1.390990146239e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117101596343e1" y3="6.595841347739e-1" z3="1.887695818308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111325761311e1" y3="2.160716187067e0" z3="5.030357210609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216581848941e1" y3="2.805033279493e0" z3="2.245334177887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473876891676e1" y3="-1.188323951864e-2" z3="-7.308928567380e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350804783235e1" y3="7.081486229872e-1" z3="-7.464259664306e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352309901941e1" y3="1.985105546820e0" z3="2.736213894401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481856491720e1" y3="2.807897462913e0" z3="1.732096652880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726669128363e1" y3="-1.859566533781e-1" z3="3.862734985524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.578867071887e1" y3="6.902903141050e-1" z3="3.524231215657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590152044827e1" y3="2.184399240000e0" z3="1.625047880131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719513158877e1" y3="2.920827266189e0" z3="7.927814106147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965404296857e1" y3="-8.169998254415e-3" z3="4.386061057882e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.855217254984e1" y3="6.626389901875e-1" z3="2.143078755491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848999826762e1" y3="2.148363256853e0" z3="-2.610110133723e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.945007212938e1" y3="2.850621406761e0" z3="3.448872258285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.700171615130e-2" y3="4.296844404109e0" z3="4.679643458439e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227945406171e0" y3="5.025676465075e0" z3="4.056402629188e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227035411671e0" y3="6.375227353433e0" z3="5.498809793046e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711179180588e-3" y3="7.086617591886e0" z3="-3.834833034363e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450962574631e0" y3="4.256576076866e0" z3="7.835777379806e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227573276492e0" y3="4.963664052187e0" z3="1.199438320897e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218968321640e0" y3="6.376140712397e0" z3="-2.995398968422e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.350243474801e0" y3="7.034934441826e0" z3="1.382419108818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.817986644657e0" y3="4.334658455316e0" z3="1.601696306690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678722045773e0" y3="4.957565670535e0" z3="-1.938563517067e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.669894389552e0" y3="6.260154469058e0" z3="1.524426357562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.025884859312e0" y3="7.029480769738e0" z3="1.909711863435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.436984066687e0" y3="4.303523420095e0" z3="7.181257050787e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138586140988e0" y3="5.035508173119e0" z3="5.203214480603e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147280683325e0" y3="6.375146914215e0" z3="3.434513988062e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366396440904e0" y3="7.087604489305e0" z3="-3.497306562047e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822569984240e0" y3="4.254400909410e0" z3="-8.916295446002e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599481526508e0" y3="4.965388641249e0" z3="1.407645081356e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586688259845e0" y3="6.376231662184e0" z3="-2.064522256204e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.712950271654e0" y3="7.009078430033e0" z3="1.845594612116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218617548220e1" y3="4.323041202978e0" z3="1.486658656026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104175986654e1" y3="4.960502108014e0" z3="-1.462899581628e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106980697207e1" y3="6.266061153055e0" z3="1.313452125790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236915706249e1" y3="7.038383231521e0" z3="9.698847048595e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482679288349e1" y3="4.309549565005e0" z3="1.180940821605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350643562100e1" y3="5.058277331992e0" z3="1.004424981743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351490297150e1" y3="6.380394751112e0" z3="6.520245579317e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473784133255e1" y3="7.090997288646e0" z3="-5.738001295840e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718969068965e1" y3="4.251992321526e0" z3="4.434682634008e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597201914884e1" y3="4.965597489691e0" z3="-4.821769524100e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596500132577e1" y3="6.370042046143e0" z3="-1.106789665175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.702437073452e1" y3="7.047455662152e0" z3="3.709191090588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955865106740e1" y3="4.340050716406e0" z3="1.989090747254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840848795735e1" y3="4.964430445436e0" z3="-7.414027049502e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847802611569e1" y3="6.218878546095e0" z3="3.617950174868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.976549113777e1" y3="7.054861018265e0" z3="2.386935100808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.359859422491e-2" y3="8.386397291985e0" z3="1.651260914538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.312636521334e0" y3="9.182205145580e0" z3="1.085316674683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.317899776048e0" y3="1.068145443423e1" z3="8.333049235789e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.809281391398e-2" y3="1.145231367330e1" z3="1.509313100892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390943783001e0" y3="8.544607118348e0" z3="5.294899051795e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320608655321e0" y3="9.143634488053e0" z3="2.286733642189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.339782261391e0" y3="1.072478168704e1" z3="2.433700861935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463367073265e0" y3="1.134154111942e1" z3="-1.010892356058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.981687094887e0" y3="8.553034729520e0" z3="9.961517875102e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679155585575e0" y3="9.329878527490e0" z3="1.325542301668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684933976296e0" y3="1.063658594889e1" z3="-1.605552059606e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900076465859e0" y3="1.134813401508e1" z3="-2.927050186335e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382517899240e0" y3="8.381759119600e0" z3="1.852657943160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.051246588738e0" y3="9.166497032392e0" z3="1.835388724423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.031723576293e0" y3="1.071360552092e1" z3="1.934267698761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386357424984e0" y3="1.145397542089e1" z3="1.285050722252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.729075333580e0" y3="8.566387177893e0" z3="1.656559481675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669268705053e0" y3="9.190240572730e0" z3="6.170448019667e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.680710041477e0" y3="1.068759307510e1" z3="8.309479385643e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831202146284e0" y3="1.134485999469e1" z3="-1.740733430284e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234188031554e1" y3="8.544190865563e0" z3="3.991979771818e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106908733950e1" y3="9.337097295679e0" z3="1.615730166809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105353333290e1" y3="1.063822966678e1" z3="-2.932079246851e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226952801679e1" y3="1.134431751675e1" z3="-7.215306595787e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475644397401e1" y3="8.389285884029e0" z3="1.582655380787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.342565343379e1" y3="9.124214967257e0" z3="1.991119307808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336843323338e1" y3="1.074906734190e1" z3="3.017375487312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477443524043e1" y3="1.146528159047e1" z3="1.854391397472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711384400785e1" y3="8.589250331503e0" z3="2.454864689865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602279146738e1" y3="9.184591398425e0" z3="5.124130941289e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604838083250e1" y3="1.068041896448e1" z3="6.735744598022e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719751497825e1" y3="1.133994412152e1" z3="-3.801643299035e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971581498234e1" y3="8.546377182666e0" z3="7.909995584332e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842651369425e1" y3="9.303559030068e0" z3="8.364367449928e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842522256704e1" y3="1.063562263357e1" z3="-4.745722640443e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964573791559e1" y3="1.134617660483e1" z3="-1.041448043626e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="5.518148908668e-4" y3="1.276524830977e1" z3="-3.758748626619e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234026698957e0" y3="1.347935625020e1" z3="-6.759614307721e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.250838939505e0" y3="1.480725815640e1" z3="3.714974975311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.655699892475e-2" y3="1.554583637275e1" z3="4.463127362303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449146986808e0" y3="1.266687820895e1" z3="3.098485360698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.142362878088e0" y3="1.341913675129e1" z3="3.390343331429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.161079650902e0" y3="1.492211405340e1" z3="2.530127706046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451401591350e0" y3="1.570267898580e1" z3="4.458104407701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913590339871e0" y3="1.275881921308e1" z3="-3.187594910379e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.774043939261e0" y3="1.341072980695e1" z3="3.749702239256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.775965956404e0" y3="1.493706575102e1" z3="4.408508878302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.859906669624e0" y3="1.555768302770e1" z3="1.874906136931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362371842451e0" y3="1.276492686224e1" z3="-1.434502224782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140134216391e0" y3="1.347907646859e1" z3="8.991716846619e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139170613152e0" y3="1.482058102645e1" z3="1.426080047374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428414016313e0" y3="1.553792659437e1" z3="3.567133303461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812878523637e0" y3="1.266169568478e1" z3="3.632633862587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.517831041627e0" y3="1.342497687936e1" z3="2.743388784063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.512020318246e0" y3="1.493032451585e1" z3="3.460122748820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813523378821e0" y3="1.569705419446e1" z3="4.130157677914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228835112682e1" y3="1.275815489152e1" z3="-5.456602912234e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113889226604e1" y3="1.340835265712e1" z3="4.155051868317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113216950908e1" y3="1.494010728075e1" z3="4.362164376147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222946535311e1" y3="1.553854198029e1" z3="3.512344312931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472683051716e1" y3="1.276554683317e1" z3="-7.218441566292e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350599830668e1" y3="1.347959162426e1" z3="4.304047049293e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351092653273e1" y3="1.481649560361e1" z3="1.907089079779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478754655265e1" y3="1.556688163435e1" z3="1.701368265723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719486490157e1" y3="1.267071464463e1" z3="3.508201704035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588952985686e1" y3="1.341512267234e1" z3="3.441415592874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587549981069e1" y3="1.493627250643e1" z3="4.204421565268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719600528373e1" y3="1.570597847037e1" z3="4.073056206334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965371413948e1" y3="1.275752061378e1" z3="-5.477119813516e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850771001110e1" y3="1.341727539161e1" z3="3.656427948594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852011373156e1" y3="1.493716909225e1" z3="4.308312763015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961230563693e1" y3="1.557752313823e1" z3="1.300773221196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.072407381183e-2" y3="1.707562290282e1" z3="7.605311941392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263980139548e0" y3="1.780743676987e1" z3="5.763362090583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230815560955e0" y3="1.914564770767e1" z3="-4.329356794100e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.088878087423e-5" y3="1.985418746659e1" z3="1.993979766444e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449698894382e0" y3="1.702000294067e1" z3="-1.039656817174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243306581711e0" y3="1.773231180611e1" z3="-1.677388267992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220082095609e0" y3="1.913976230449e1" z3="-3.763461159834e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447527026704e0" y3="1.984489335664e1" z3="-5.490506575031e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.808818946720e0" y3="1.704187900125e1" z3="5.390244210104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680908963722e0" y3="1.773009157183e1" z3="-4.785342077636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685202366366e0" y3="1.914653012975e1" z3="-1.065350370901e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910484475768e0" y3="1.984995479406e1" z3="-1.543166523417e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.470396162627e0" y3="1.703435709877e1" z3="6.060818258969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118761153790e0" y3="1.784884657945e1" z3="8.393593400398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142305178296e0" y3="1.915669285955e1" z3="-1.794270194259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368065281277e0" y3="1.984934326069e1" z3="-5.002793003343e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825327056573e0" y3="1.701812987227e1" z3="-8.724675607064e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603241572709e0" y3="1.773563712708e1" z3="-1.319193749749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593109893431e0" y3="1.914274727970e1" z3="-1.663643504865e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815304680675e0" y3="1.984597267319e1" z3="-3.934773851949e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218467400365e1" y3="1.703938653087e1" z3="6.199136348048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104157920824e1" y3="1.773672801252e1" z3="-1.352828010670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105791069987e1" y3="1.914380407753e1" z3="-9.042364440782e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228007705548e1" y3="1.985058315557e1" z3="-1.349888664875e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482961598549e1" y3="1.704733562244e1" z3="4.912236765022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354385412269e1" y3="1.782375802831e1" z3="6.969482131532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350425541769e1" y3="1.915546089150e1" z3="-1.376723354475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474040246832e1" y3="1.984750516508e1" z3="-2.917596075482e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719133072877e1" y3="1.701807819114e1" z3="-9.714351506063e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596725992159e1" y3="1.772670233557e1" z3="-2.958953224841e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596156886414e1" y3="1.914475273212e1" z3="-1.164672044147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718225925814e1" y3="1.984734097798e1" z3="-1.065184736544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959134194379e1" y3="1.704623548270e1" z3="2.512167160174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842805000640e1" y3="1.772317569957e1" z3="3.621225483699e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842757280847e1" y3="1.914902316534e1" z3="6.835118053951e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964709580766e1" y3="1.985020771746e1" z3="-1.653933943031e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.446213199959e-1" y3="1.637041092018e1" z3="-8.074749035540e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.198223260699e0" y3="1.652342005371e1" z3="-6.631215060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.338973931992e1" y3="1.649324983241e1" z3="-6.942025944100e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.454940797790e0" y3="1.422716683944e1" z3="-5.057143062760e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.902094104911e0" y3="1.420557120364e1" z3="-5.258793185136e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.717376910547e1" y3="1.421287952345e1" z3="-5.066452333107e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.312129576660e-1" y3="9.908518029657e0" z3="-1.907223009717e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.282222356028e0" y3="9.867325064204e0" z3="-1.905073649810e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.458808276662e1" y3="9.936740224166e0" z3="-1.843045602925e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.721220423261e0" y3="7.792723925627e0" z3="-1.858898794900e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.097189357463e1" y3="7.832991085269e0" z3="-1.772035790817e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.832228913077e1" y3="7.655999349575e0" z3="-2.487497485814e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.325423726217e0" y3="3.345794396276e0" z3="-2.596604101657e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.076735181491e0" y3="3.364196813894e0" z3="-2.465578599817e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349916646425e1" y3="3.440862402215e0" z3="-2.096960954649e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.358520177375e0" y3="1.325208107895e0" z3="-2.241704058467e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.757085298388e0" y3="1.324030569171e0" z3="-2.205207226703e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709219769174e1" y3="1.271378047276e0" z3="-2.455392267619e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0009,-.0095,-.0061;-1.2425,.7171,-.0103;-1.1282,1.8968,.0435;.0926,2.8067,.0199;2.5044,-.1529,.0303;1.0566,.6539,.0342;1.1651,2.1848,.0177;2.4631,2.9296,.0084;4.9161,-.007,.0013;3.794,.664,.0155;3.7462,2.1506,-.0001;4.7527,2.8353,.0307;7.3684,-.0069,-.003;6.1312,.7101,-.0119;6.2038,1.9256,.0412;7.4591,2.8107,.0216;9.8646,-.1568,.0293;8.446,.67,.0281;8.5337,2.1733,.0136;9.828,2.9305,.008;12.2875,-.0063,-.0001;11.171,.6596,.0189;11.1133,2.1607,.005;12.1658,2.805,.0225;14.7388,-.0119,-.0073;13.508,.7081,-.0075;13.5231,1.9851,.0274;14.8186,2.8079,.0173;17.2667,-.186,.0386;15.7887,.6903,.0352;15.9015,2.1844,.0163;17.1951,2.9208,.0079;19.654,-.0082,.0004;18.5522,.6626,.0214;18.49,2.1484,-.0026;19.4501,2.8506,.0345;.057,4.2968,.0047;-1.2279,5.0257,.0041;-1.227,6.3752,.0005;.0017,7.0866,-.0038;2.451,4.2566,.0008;1.2276,4.9637,.0012;1.219,6.3761,-.0003;2.3502,7.0349,.0138;4.818,4.3347,.016;3.6787,4.9576,-.0019;3.6699,6.2602,.0152;5.0259,7.0295,.0191;7.437,4.3035,.0072;6.1386,5.0355,.0052;6.1473,6.3751,.0003;7.3664,7.0876,-.0035;9.8226,4.2544,-.0001;8.5995,4.9654,.0014;8.5867,6.3762,-.0021;9.713,7.0091,.0185;12.1862,4.323,.0149;11.0418,4.9605,-.0015;11.0698,6.2661,.0131;12.3692,7.0384,.0097;14.8268,4.3095,.0118;13.5064,5.0583,.01;13.5149,6.3804,.0007;14.7378,7.091,-.0006;17.1897,4.252,0;15.972,4.9656,-.0005;15.965,6.37,-.0111;17.0244,7.0475,.0371;19.5587,4.3401,.0199;18.4085,4.9644,-.0074;18.478,6.2189,.0362;19.7655,7.0549,.0239;-.0236,8.3864,.0165;-1.3126,9.1822,.0109;-1.3179,10.6815,.0083;-.0281,11.4523,.0151;2.3909,8.5446,.0053;1.3206,9.1436,.0229;1.3398,10.7248,.0243;2.4634,11.3415,-.0101;4.9817,8.553,.01;3.6792,9.3299,.0133;3.6849,10.6366,-.0016;4.9001,11.3481,-.0029;7.3825,8.3818,.0185;6.0512,9.1665,.0184;6.0317,10.7136,.0193;7.3864,11.454,.0129;9.7291,8.5664,.0166;8.6693,9.1902,.0062;8.6807,10.6876,.0083;9.8312,11.3449,-.0017;12.3419,8.5442,.004;11.0691,9.3371,.0162;11.0535,10.6382,-.0029;12.2695,11.3443,-.0072;14.7564,8.3893,.0158;13.4257,9.1242,.0199;13.3684,10.7491,.0302;14.7744,11.4653,.0185;17.1138,8.5893,.0245;16.0228,9.1846,.0051;16.0484,10.6804,.0067;17.1975,11.3399,-.0038;19.7158,8.5464,.0079;18.4265,9.3036,.0084;18.4252,10.6356,0;19.6457,11.3462,-.001;.0006,12.7652,-.0038;-1.234,13.4794,-.0007;-1.2508,14.8073,.0371;.0266,15.5458,.0446;2.4491,12.6669,.031;1.1424,13.4191,.0339;1.1611,14.9221,.0253;2.4514,15.7027,.0446;4.9136,12.7588,-.0032;3.774,13.4107,.0375;3.776,14.9371,.0441;4.8599,15.5577,.0187;7.3624,12.7649,-.0014;6.1401,13.4791,.0009;6.1392,14.8206,.0143;7.4284,15.5379,.0357;9.8129,12.6617,.0363;8.5178,13.425,.0274;8.512,14.9303,.0346;9.8135,15.6971,.0413;12.2884,12.7582,-.0055;11.1389,13.4084,.0416;11.1322,14.9401,.0436;12.2295,15.5385,.0351;14.7268,12.7655,-.0072;13.506,13.4796,.0004;13.5109,14.8165,.0191;14.7875,15.5669,.017;17.1949,12.6707,.0351;15.8895,13.4151,.0344;15.8755,14.9363,.042;17.196,15.706,.0407;19.6537,12.7575,-.0055;18.5077,13.4173,.0366;18.5201,14.9372,.0431;19.6123,15.5775,.013;.0607,17.0756,.0761;-1.264,17.8074,.0576;-1.2308,19.1456,-.0043;-.0001,19.8542,.0002;2.4497,17.02,-.0104;1.2433,17.7323,-.0168;1.2201,19.1398,-.0004;2.4475,19.8449,-.0055;4.8088,17.0419,.0539;3.6809,17.7301,-.0048;3.6852,19.1465,-.0011;4.9105,19.85,-.0002;7.4704,17.0344,.0606;6.1188,17.8488,.0839;6.1423,19.1567,-.0179;7.3681,19.8493,-.0005;9.8253,17.0181,-.0087;8.6032,17.7356,-.0132;8.5931,19.1427,-.0017;9.8153,19.846,-.0039;12.1847,17.0394,.062;11.0416,17.7367,-.0135;11.0579,19.1438,-.0009;12.2801,19.8506,-.0013;14.8296,17.0473,.0491;13.5439,17.8238,.0697;13.5043,19.1555,-.0138;14.7404,19.8475,-.0003;17.1913,17.0181,-.0097;15.9673,17.7267,-.003;15.9616,19.1448,-.0012;17.1823,19.8473,-.0107;19.5913,17.0462,.0251;18.4281,17.7232,.0036;18.4276,19.149,.0007;19.6471,19.8502,-.0017;-.9446,16.3704,-.8075;6.1982,16.5234,-.6631;13.3897,16.4932,-.6942;2.4549,14.2272,-.5057;9.9021,14.2056,-.5259;17.1738,14.2129,-.5066;.1312,9.9085,-.1907;7.2822,9.8673,-.1905;14.5881,9.9367,-.1843;3.7212,7.7927,-.1859;10.9719,7.833,-.1772;18.3223,7.656,-.2487;-1.3254,3.3458,-.2597;6.0767,3.3642,-.2466;13.4992,3.4409,-.2097;2.3585,1.3252,-.2242;9.7571,1.324,-.2205;17.0922,1.2714,-.2455;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="7">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-9.020768653215e-4" y3="-9.450608274350e-3" z3="-6.063215204378e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242493156510e0" y3="7.171335221153e-1" z3="-1.026873085191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.128203604452e0" y3="1.896827752754e0" z3="4.351983182129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.257613243728e-2" y3="2.806712173546e0" z3="1.986573011590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504449026430e0" y3="-1.529163124125e-1" z3="3.026478837633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.056638112101e0" y3="6.538583386940e-1" z3="3.419351240570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.165137190269e0" y3="2.184846776578e0" z3="1.771834674341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463080546130e0" y3="2.929603497884e0" z3="8.351024606594e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916065402161e0" y3="-7.031562474579e-3" z3="1.268010083773e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.794032354611e0" y3="6.639699012738e-1" z3="1.552749871528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.746158967577e0" y3="2.150569859111e0" z3="-1.423793808318e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.752686104303e0" y3="2.835314190293e0" z3="3.068254446906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368430020596e0" y3="-6.907122250040e-3" z3="-2.985263699793e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131207628392e0" y3="7.100602576411e-1" z3="-1.188167572186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203815188928e0" y3="1.925635289771e0" z3="4.115118532316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459140985373e0" y3="2.810723292084e0" z3="2.155893984836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864638309622e0" y3="-1.568354232096e-1" z3="2.927783427911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.445952859440e0" y3="6.700029281364e-1" z3="2.813711781109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.533665758081e0" y3="2.173280748776e0" z3="1.359530114386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827989037123e0" y3="2.930542262762e0" z3="8.013291377455e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228750744514e1" y3="-6.346559907015e-3" z3="-1.390990146239e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117101596343e1" y3="6.595841347739e-1" z3="1.887695818308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111325761311e1" y3="2.160716187067e0" z3="5.030357210609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216581848941e1" y3="2.805033279493e0" z3="2.245334177887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473876891676e1" y3="-1.188323951864e-2" z3="-7.308928567380e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350804783235e1" y3="7.081486229872e-1" z3="-7.464259664306e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352309901941e1" y3="1.985105546820e0" z3="2.736213894401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481856491720e1" y3="2.807897462913e0" z3="1.732096652880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726669128363e1" y3="-1.859566533781e-1" z3="3.862734985524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.578867071887e1" y3="6.902903141050e-1" z3="3.524231215657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590152044827e1" y3="2.184399240000e0" z3="1.625047880131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719513158877e1" y3="2.920827266189e0" z3="7.927814106147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965404296857e1" y3="-8.169998254415e-3" z3="4.386061057882e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.855217254984e1" y3="6.626389901875e-1" z3="2.143078755491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848999826762e1" y3="2.148363256853e0" z3="-2.610110133723e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.945007212938e1" y3="2.850621406761e0" z3="3.448872258285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.700171615130e-2" y3="4.296844404109e0" z3="4.679643458439e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227945406171e0" y3="5.025676465075e0" z3="4.056402629188e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227035411671e0" y3="6.375227353433e0" z3="5.498809793046e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711179180588e-3" y3="7.086617591886e0" z3="-3.834833034363e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450962574631e0" y3="4.256576076866e0" z3="7.835777379806e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227573276492e0" y3="4.963664052187e0" z3="1.199438320897e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218968321640e0" y3="6.376140712397e0" z3="-2.995398968422e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.350243474801e0" y3="7.034934441826e0" z3="1.382419108818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.817986644657e0" y3="4.334658455316e0" z3="1.601696306690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678722045773e0" y3="4.957565670535e0" z3="-1.938563517067e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.669894389552e0" y3="6.260154469058e0" z3="1.524426357562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.025884859312e0" y3="7.029480769738e0" z3="1.909711863435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.436984066687e0" y3="4.303523420095e0" z3="7.181257050787e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138586140988e0" y3="5.035508173119e0" z3="5.203214480603e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147280683325e0" y3="6.375146914215e0" z3="3.434513988062e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366396440904e0" y3="7.087604489305e0" z3="-3.497306562047e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822569984240e0" y3="4.254400909410e0" z3="-8.916295446002e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599481526508e0" y3="4.965388641249e0" z3="1.407645081356e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586688259845e0" y3="6.376231662184e0" z3="-2.064522256204e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.712950271654e0" y3="7.009078430033e0" z3="1.845594612116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218617548220e1" y3="4.323041202978e0" z3="1.486658656026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104175986654e1" y3="4.960502108014e0" z3="-1.462899581628e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106980697207e1" y3="6.266061153055e0" z3="1.313452125790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236915706249e1" y3="7.038383231521e0" z3="9.698847048595e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482679288349e1" y3="4.309549565005e0" z3="1.180940821605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350643562100e1" y3="5.058277331992e0" z3="1.004424981743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351490297150e1" y3="6.380394751112e0" z3="6.520245579317e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473784133255e1" y3="7.090997288646e0" z3="-5.738001295840e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718969068965e1" y3="4.251992321526e0" z3="4.434682634008e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597201914884e1" y3="4.965597489691e0" z3="-4.821769524100e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596500132577e1" y3="6.370042046143e0" z3="-1.106789665175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.702437073452e1" y3="7.047455662152e0" z3="3.709191090588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955865106740e1" y3="4.340050716406e0" z3="1.989090747254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840848795735e1" y3="4.964430445436e0" z3="-7.414027049502e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847802611569e1" y3="6.218878546095e0" z3="3.617950174868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.976549113777e1" y3="7.054861018265e0" z3="2.386935100808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.359859422491e-2" y3="8.386397291985e0" z3="1.651260914538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.312636521334e0" y3="9.182205145580e0" z3="1.085316674683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.317899776048e0" y3="1.068145443423e1" z3="8.333049235789e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.809281391398e-2" y3="1.145231367330e1" z3="1.509313100892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390943783001e0" y3="8.544607118348e0" z3="5.294899051795e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320608655321e0" y3="9.143634488053e0" z3="2.286733642189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.339782261391e0" y3="1.072478168704e1" z3="2.433700861935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463367073265e0" y3="1.134154111942e1" z3="-1.010892356058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.981687094887e0" y3="8.553034729520e0" z3="9.961517875102e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679155585575e0" y3="9.329878527490e0" z3="1.325542301668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684933976296e0" y3="1.063658594889e1" z3="-1.605552059606e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900076465859e0" y3="1.134813401508e1" z3="-2.927050186335e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382517899240e0" y3="8.381759119600e0" z3="1.852657943160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.051246588738e0" y3="9.166497032392e0" z3="1.835388724423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.031723576293e0" y3="1.071360552092e1" z3="1.934267698761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386357424984e0" y3="1.145397542089e1" z3="1.285050722252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.729075333580e0" y3="8.566387177893e0" z3="1.656559481675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669268705053e0" y3="9.190240572730e0" z3="6.170448019667e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.680710041477e0" y3="1.068759307510e1" z3="8.309479385643e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831202146284e0" y3="1.134485999469e1" z3="-1.740733430284e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234188031554e1" y3="8.544190865563e0" z3="3.991979771818e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106908733950e1" y3="9.337097295679e0" z3="1.615730166809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105353333290e1" y3="1.063822966678e1" z3="-2.932079246851e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226952801679e1" y3="1.134431751675e1" z3="-7.215306595787e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475644397401e1" y3="8.389285884029e0" z3="1.582655380787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.342565343379e1" y3="9.124214967257e0" z3="1.991119307808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336843323338e1" y3="1.074906734190e1" z3="3.017375487312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477443524043e1" y3="1.146528159047e1" z3="1.854391397472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711384400785e1" y3="8.589250331503e0" z3="2.454864689865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602279146738e1" y3="9.184591398425e0" z3="5.124130941289e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604838083250e1" y3="1.068041896448e1" z3="6.735744598022e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719751497825e1" y3="1.133994412152e1" z3="-3.801643299035e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971581498234e1" y3="8.546377182666e0" z3="7.909995584332e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842651369425e1" y3="9.303559030068e0" z3="8.364367449928e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842522256704e1" y3="1.063562263357e1" z3="-4.745722640443e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964573791559e1" y3="1.134617660483e1" z3="-1.041448043626e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="5.518148908668e-4" y3="1.276524830977e1" z3="-3.758748626619e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234026698957e0" y3="1.347935625020e1" z3="-6.759614307721e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.250838939505e0" y3="1.480725815640e1" z3="3.714974975311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.655699892475e-2" y3="1.554583637275e1" z3="4.463127362303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449146986808e0" y3="1.266687820895e1" z3="3.098485360698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.142362878088e0" y3="1.341913675129e1" z3="3.390343331429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.161079650902e0" y3="1.492211405340e1" z3="2.530127706046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451401591350e0" y3="1.570267898580e1" z3="4.458104407701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913590339871e0" y3="1.275881921308e1" z3="-3.187594910379e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.774043939261e0" y3="1.341072980695e1" z3="3.749702239256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.775965956404e0" y3="1.493706575102e1" z3="4.408508878302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.859906669624e0" y3="1.555768302770e1" z3="1.874906136931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362371842451e0" y3="1.276492686224e1" z3="-1.434502224782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140134216391e0" y3="1.347907646859e1" z3="8.991716846619e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139170613152e0" y3="1.482058102645e1" z3="1.426080047374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428414016313e0" y3="1.553792659437e1" z3="3.567133303461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812878523637e0" y3="1.266169568478e1" z3="3.632633862587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.517831041627e0" y3="1.342497687936e1" z3="2.743388784063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.512020318246e0" y3="1.493032451585e1" z3="3.460122748820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813523378821e0" y3="1.569705419446e1" z3="4.130157677914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228835112682e1" y3="1.275815489152e1" z3="-5.456602912234e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113889226604e1" y3="1.340835265712e1" z3="4.155051868317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113216950908e1" y3="1.494010728075e1" z3="4.362164376147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222946535311e1" y3="1.553854198029e1" z3="3.512344312931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472683051716e1" y3="1.276554683317e1" z3="-7.218441566292e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350599830668e1" y3="1.347959162426e1" z3="4.304047049293e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351092653273e1" y3="1.481649560361e1" z3="1.907089079779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478754655265e1" y3="1.556688163435e1" z3="1.701368265723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719486490157e1" y3="1.267071464463e1" z3="3.508201704035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588952985686e1" y3="1.341512267234e1" z3="3.441415592874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587549981069e1" y3="1.493627250643e1" z3="4.204421565268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719600528373e1" y3="1.570597847037e1" z3="4.073056206334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965371413948e1" y3="1.275752061378e1" z3="-5.477119813516e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850771001110e1" y3="1.341727539161e1" z3="3.656427948594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852011373156e1" y3="1.493716909225e1" z3="4.308312763015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961230563693e1" y3="1.557752313823e1" z3="1.300773221196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.072407381183e-2" y3="1.707562290282e1" z3="7.605311941392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263980139548e0" y3="1.780743676987e1" z3="5.763362090583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230815560955e0" y3="1.914564770767e1" z3="-4.329356794100e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.088878087423e-5" y3="1.985418746659e1" z3="1.993979766444e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449698894382e0" y3="1.702000294067e1" z3="-1.039656817174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243306581711e0" y3="1.773231180611e1" z3="-1.677388267992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220082095609e0" y3="1.913976230449e1" z3="-3.763461159834e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447527026704e0" y3="1.984489335664e1" z3="-5.490506575031e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.808818946720e0" y3="1.704187900125e1" z3="5.390244210104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680908963722e0" y3="1.773009157183e1" z3="-4.785342077636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685202366366e0" y3="1.914653012975e1" z3="-1.065350370901e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910484475768e0" y3="1.984995479406e1" z3="-1.543166523417e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.470396162627e0" y3="1.703435709877e1" z3="6.060818258969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118761153790e0" y3="1.784884657945e1" z3="8.393593400398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142305178296e0" y3="1.915669285955e1" z3="-1.794270194259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368065281277e0" y3="1.984934326069e1" z3="-5.002793003343e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825327056573e0" y3="1.701812987227e1" z3="-8.724675607064e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603241572709e0" y3="1.773563712708e1" z3="-1.319193749749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593109893431e0" y3="1.914274727970e1" z3="-1.663643504865e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815304680675e0" y3="1.984597267319e1" z3="-3.934773851949e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218467400365e1" y3="1.703938653087e1" z3="6.199136348048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104157920824e1" y3="1.773672801252e1" z3="-1.352828010670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105791069987e1" y3="1.914380407753e1" z3="-9.042364440782e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228007705548e1" y3="1.985058315557e1" z3="-1.349888664875e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482961598549e1" y3="1.704733562244e1" z3="4.912236765022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354385412269e1" y3="1.782375802831e1" z3="6.969482131532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350425541769e1" y3="1.915546089150e1" z3="-1.376723354475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474040246832e1" y3="1.984750516508e1" z3="-2.917596075482e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719133072877e1" y3="1.701807819114e1" z3="-9.714351506063e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596725992159e1" y3="1.772670233557e1" z3="-2.958953224841e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596156886414e1" y3="1.914475273212e1" z3="-1.164672044147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718225925814e1" y3="1.984734097798e1" z3="-1.065184736544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959134194379e1" y3="1.704623548270e1" z3="2.512167160174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842805000640e1" y3="1.772317569957e1" z3="3.621225483699e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842757280847e1" y3="1.914902316534e1" z3="6.835118053951e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964709580766e1" y3="1.985020771746e1" z3="-1.653933943031e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.446213199959e-1" y3="1.637041092018e1" z3="-8.074749035540e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.198223260699e0" y3="1.652342005371e1" z3="-6.631215060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.338973931992e1" y3="1.649324983241e1" z3="-6.942025944100e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.454940797790e0" y3="1.422716683944e1" z3="-5.057143062760e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.902094104911e0" y3="1.420557120364e1" z3="-5.258793185136e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.717376910547e1" y3="1.421287952345e1" z3="-5.066452333107e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.312129576660e-1" y3="9.908518029657e0" z3="-1.907223009717e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.282222356028e0" y3="9.867325064204e0" z3="-1.905073649810e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.458808276662e1" y3="9.936740224166e0" z3="-1.843045602925e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.721220423261e0" y3="7.792723925627e0" z3="-1.858898794900e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.097189357463e1" y3="7.832991085269e0" z3="-1.772035790817e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.832228913077e1" y3="7.655999349575e0" z3="-2.487497485814e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.325423726217e0" y3="3.345794396276e0" z3="-2.596604101657e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.076735181491e0" y3="3.364196813894e0" z3="-2.465578599817e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349916646425e1" y3="3.440862402215e0" z3="-2.096960954649e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.358520177375e0" y3="1.325208107895e0" z3="-2.241704058467e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.757085298388e0" y3="1.324030569171e0" z3="-2.205207226703e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709219769174e1" y3="1.271378047276e0" z3="-2.455392267619e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0009,-.0095,-.0061;-1.2425,.7171,-.0103;-1.1282,1.8968,.0435;.0926,2.8067,.0199;2.5044,-.1529,.0303;1.0566,.6539,.0342;1.1651,2.1848,.0177;2.4631,2.9296,.0084;4.9161,-.007,.0013;3.794,.664,.0155;3.7462,2.1506,-.0001;4.7527,2.8353,.0307;7.3684,-.0069,-.003;6.1312,.7101,-.0119;6.2038,1.9256,.0412;7.4591,2.8107,.0216;9.8646,-.1568,.0293;8.446,.67,.0281;8.5337,2.1733,.0136;9.828,2.9305,.008;12.2875,-.0063,-.0001;11.171,.6596,.0189;11.1133,2.1607,.005;12.1658,2.805,.0225;14.7388,-.0119,-.0073;13.508,.7081,-.0075;13.5231,1.9851,.0274;14.8186,2.8079,.0173;17.2667,-.186,.0386;15.7887,.6903,.0352;15.9015,2.1844,.0163;17.1951,2.9208,.0079;19.654,-.0082,.0004;18.5522,.6626,.0214;18.49,2.1484,-.0026;19.4501,2.8506,.0345;.057,4.2968,.0047;-1.2279,5.0257,.0041;-1.227,6.3752,.0005;.0017,7.0866,-.0038;2.451,4.2566,.0008;1.2276,4.9637,.0012;1.219,6.3761,-.0003;2.3502,7.0349,.0138;4.818,4.3347,.016;3.6787,4.9576,-.0019;3.6699,6.2602,.0152;5.0259,7.0295,.0191;7.437,4.3035,.0072;6.1386,5.0355,.0052;6.1473,6.3751,.0003;7.3664,7.0876,-.0035;9.8226,4.2544,-.0001;8.5995,4.9654,.0014;8.5867,6.3762,-.0021;9.713,7.0091,.0185;12.1862,4.323,.0149;11.0418,4.9605,-.0015;11.0698,6.2661,.0131;12.3692,7.0384,.0097;14.8268,4.3095,.0118;13.5064,5.0583,.01;13.5149,6.3804,.0007;14.7378,7.091,-.0006;17.1897,4.252,0;15.972,4.9656,-.0005;15.965,6.37,-.0111;17.0244,7.0475,.0371;19.5587,4.3401,.0199;18.4085,4.9644,-.0074;18.478,6.2189,.0362;19.7655,7.0549,.0239;-.0236,8.3864,.0165;-1.3126,9.1822,.0109;-1.3179,10.6815,.0083;-.0281,11.4523,.0151;2.3909,8.5446,.0053;1.3206,9.1436,.0229;1.3398,10.7248,.0243;2.4634,11.3415,-.0101;4.9817,8.553,.01;3.6792,9.3299,.0133;3.6849,10.6366,-.0016;4.9001,11.3481,-.0029;7.3825,8.3818,.0185;6.0512,9.1665,.0184;6.0317,10.7136,.0193;7.3864,11.454,.0129;9.7291,8.5664,.0166;8.6693,9.1902,.0062;8.6807,10.6876,.0083;9.8312,11.3449,-.0017;12.3419,8.5442,.004;11.0691,9.3371,.0162;11.0535,10.6382,-.0029;12.2695,11.3443,-.0072;14.7564,8.3893,.0158;13.4257,9.1242,.0199;13.3684,10.7491,.0302;14.7744,11.4653,.0185;17.1138,8.5893,.0245;16.0228,9.1846,.0051;16.0484,10.6804,.0067;17.1975,11.3399,-.0038;19.7158,8.5464,.0079;18.4265,9.3036,.0084;18.4252,10.6356,0;19.6457,11.3462,-.001;.0006,12.7652,-.0038;-1.234,13.4794,-.0007;-1.2508,14.8073,.0371;.0266,15.5458,.0446;2.4491,12.6669,.031;1.1424,13.4191,.0339;1.1611,14.9221,.0253;2.4514,15.7027,.0446;4.9136,12.7588,-.0032;3.774,13.4107,.0375;3.776,14.9371,.0441;4.8599,15.5577,.0187;7.3624,12.7649,-.0014;6.1401,13.4791,.0009;6.1392,14.8206,.0143;7.4284,15.5379,.0357;9.8129,12.6617,.0363;8.5178,13.425,.0274;8.512,14.9303,.0346;9.8135,15.6971,.0413;12.2884,12.7582,-.0055;11.1389,13.4084,.0416;11.1322,14.9401,.0436;12.2295,15.5385,.0351;14.7268,12.7655,-.0072;13.506,13.4796,.0004;13.5109,14.8165,.0191;14.7875,15.5669,.017;17.1949,12.6707,.0351;15.8895,13.4151,.0344;15.8755,14.9363,.042;17.196,15.706,.0407;19.6537,12.7575,-.0055;18.5077,13.4173,.0366;18.5201,14.9372,.0431;19.6123,15.5775,.013;.0607,17.0756,.0761;-1.264,17.8074,.0576;-1.2308,19.1456,-.0043;-.0001,19.8542,.0002;2.4497,17.02,-.0104;1.2433,17.7323,-.0168;1.2201,19.1398,-.0004;2.4475,19.8449,-.0055;4.8088,17.0419,.0539;3.6809,17.7301,-.0048;3.6852,19.1465,-.0011;4.9105,19.85,-.0002;7.4704,17.0344,.0606;6.1188,17.8488,.0839;6.1423,19.1567,-.0179;7.3681,19.8493,-.0005;9.8253,17.0181,-.0087;8.6032,17.7356,-.0132;8.5931,19.1427,-.0017;9.8153,19.846,-.0039;12.1847,17.0394,.062;11.0416,17.7367,-.0135;11.0579,19.1438,-.0009;12.2801,19.8506,-.0013;14.8296,17.0473,.0491;13.5439,17.8238,.0697;13.5043,19.1555,-.0138;14.7404,19.8475,-.0003;17.1913,17.0181,-.0097;15.9673,17.7267,-.003;15.9616,19.1448,-.0012;17.1823,19.8473,-.0107;19.5913,17.0462,.0251;18.4281,17.7232,.0036;18.4276,19.149,.0007;19.6471,19.8502,-.0017;-.9446,16.3704,-.8075;6.1982,16.5234,-.6631;13.3897,16.4932,-.6942;2.4549,14.2272,-.5057;9.9021,14.2056,-.5259;17.1738,14.2129,-.5066;.1312,9.9085,-.1907;7.2822,9.8673,-.1905;14.5881,9.9367,-.1843;3.7212,7.7927,-.1859;10.9719,7.833,-.1772;18.3223,7.656,-.2487;-1.3254,3.3458,-.2597;6.0767,3.3642,-.2466;13.4992,3.4409,-.2097;2.3585,1.3252,-.2242;9.7571,1.324,-.2205;17.0922,1.2714,-.2455;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35631.1239847</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35613.1686928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0491234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-43923.3105965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34803.9083535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-7.3778592</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35568.8492954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.4106567</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4214339</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35554.8933703</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35588.2226912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4113332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35550.1589248</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35580.5329595</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4938790</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35547.0347385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35570.7562077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5553845</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35543.7848735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35555.2636352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6633602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35539.5057064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.0907336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7670985</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35536.6826510</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35521.2627226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7754714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35535.6111137</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35519.7229387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7514863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35535.0965447</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35520.4940229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7424611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.9199518</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35523.0435383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7257376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.8070881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35525.0469913</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7244046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.8338077</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35529.0601686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7202425</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.8066988</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35531.8299861</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7230135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.7822937</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35533.2113189</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7231337</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.7367588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.1335420</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7259379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.6826558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.2298045</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7262261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.6318352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.5686608</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7273316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.5777644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.5028311</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7276642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.5208397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4093097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7284014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4631257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.2532377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7289141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4379571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.2425943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7291792</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4204547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.2573214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7300114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4061168</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.2552147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7299020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3932457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3038024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7303717</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3850787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3151288</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7302472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3823002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3318534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7302437</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3785736</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3614878</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7302381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3730205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3964826</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7301545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3733965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4128417</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7301318</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3730949</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4218359</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7300612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3724751</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4415375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7300419</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3736637</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4498429</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7299680</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3749554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4628227</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7299245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3749794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4719210</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7299168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3760867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4815823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7298795</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3774075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4880684</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7298728</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.3776513</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.4906778</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7298517</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35534.381521</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.160634060763e0 -5.058652809790e0 -1.196014885467e0 -1.332499394439e0 -1.282336020178e1 -1.180020869392e0 5.552122117012e0 1.442014250071e1 1.821302311248e0 -3.592236313745e0 2.267084349033e0 2.090679856516e0 1.140563617342e0 3.560181075183e0 3.183314019644e0 5.481473757481e0 2.326032905827e0 3.568100322588e0 5.084328530257e0 -2.412114550956e0 2.724511400915e0 4.401852589114e-1 1.193864774381e0 1.681640037965e0 3.027599528933e0 -2.912124566782e0 -6.493241136409e-1 -3.264319021093e-1 -1.236459766089e0 2.197147964981e0 -5.480013813370e0 -4.590924586568e0 1.031616510231e0 6.924503548842e0 8.897898375217e0 2.210957506029e0 -4.507439198009e0 -3.932134820669e0 -8.620776936006e-1 -7.325612095837e-1 -9.769192782403e0 -1.239093173651e0 3.525364374735e0 9.376380977516e0 2.962825632329e0 -3.686643254819e0 2.524394378596e0 2.307108640300e0 1.544342329201e0 3.872245815343e0 3.192091156392e0 2.884839660977e0 9.256297142190e-1 
3.180049875532e0 4.175789729315e0 -1.852080958925e0 2.256860847484e0 3.487790369588e-1 9.374732944941e-1 1.519876963617e0 3.816122596060e0 -2.739282002495e0 -5.937594697774e-1 -9.392837451372e-1 -9.554469429127e-1 2.488200029122e0 -5.133479739978e0 -3.218724205893e0 1.194789186256e0 4.921978510555e0 4.357378985058e0 2.590113173009e0 -4.965742411569e0 -4.163903686153e0 -1.159959432896e0 -9.934759160387e-2 -5.444097561008e0 -1.058622159259e0 -1.588645726393e-1 1.909524268935e0 3.464285469924e0 -4.591038936968e0 3.125363617643e0 2.180214508580e0 4.231474999694e0 8.521289892672e0 2.837947229504e0 3.887774431099e0 4.340624609325e0 2.852541736633e0 3.926811036565e0 -1.581063068086e0 2.321606216131e0 -8.945156935019e-2 1.320322632147e0 1.581738716255e0 3.902182643350e0 -2.952616414642e0 -5.601655313535e-1 -4.949254534770e-1 -1.350593065898e0 2.352169479847e0 -7.298190515917e0 -6.782607786907e0 7.814798846126e-1 9.310705019369e0 1.303413922268e1 1.778811408003e0 7.059776865875e-1 1.292438842548e0 1.394556553799e0 
-2.985534365805e-1 -2.576064629093e-1 1.422265763743e0 3.836642502890e0 4.214376850637e-1 -6.007523116961e-1 -6.176674245236e-2 -3.920743000934e0 -8.042776701041e-1 -6.957027740452e-1 2.295151335615e0 -3.925981462904e-1 1.692233653800e0 1.060929260933e0 -1.276107615527e-1 -2.874454637817e0 -2.032732195504e0 -3.433346935936e-1 3.879220923296e-1 -1.499577110578e0 2.240423354180e0 1.010945824026e0 6.731486822038e-1 2.530322974955e0 -4.259934570905e0 -1.476486300709e0 -1.025485194783e0 -3.641986659740e-1 2.036330493429e0 2.399362211657e0 -1.620982256034e0 -8.806097009031e-1 2.563565273371e0 6.609078638639e-1 1.389452868876e0 1.609173647674e0 -4.767459187212e-1 -8.188378749807e-1 1.515575624577e0 3.671227616746e0 3.666806819914e-1 -6.494663445934e-1 3.508218786125e-1 -3.825544014772e0 -9.257019345595e-1 -7.886174357277e-1 2.546875643068e0 -3.389579540702e-1 1.740079749830e0 8.252892583040e-1 -1.680225193669e-1 -3.710286567744e0 -2.466574337573e0 -7.400014570415e-1 1.611808244876e0 -8.653616064529e-1 
2.729396977519e0 1.388447790794e0 6.933617254047e-1 2.008946598800e0 -3.489077698773e0 -2.252861458234e0 -7.457805415713e-1 2.953405534483e-1 1.512834303311e0 2.349775152954e0 -1.253792639378e0 -1.257345368807e0 1.682353574239e0 -2.887459876292e-1 1.817815600031e0 2.021360168650e0 -5.562570051319e-1 -9.861626451113e-1 1.838860375945e0 3.159695370215e0 1.911321522150e0 -5.574921606227e-1 2.866366768179e-1 -3.907720554497e0 -5.122780452183e-1 -5.447314098765e-1 1.705706833523e0 -3.068406874965e-1 2.547356886273e0 7.710207494832e-1 -4.958143860667e-1 -5.438222371996e0 -3.675304543238e0 -1.256926178628e0 3.955961917569e0 5.236873782336e0 3.435398950760e0 4.034551417326e-2 3.447817624683e-1 2.609623567700e0 -4.585103822443e0 -4.059566477515e0 -1.656288590363e0 3.062752883435e0 7.112946399462e0 3.157150637771e0 -8.609644428390e-2 -5.300801295179e-1 2.842448243024e0 -7.999284416515e-1 -4.613308594000e-1 2.632341796602e0 4.363801201150e0 3.045097630547e0 1.616452593917e0 -4.170010190272e-1 5.839231203939e-1 
1.911120804217e0 -2.817651026278e-1 -7.090700975363e-1 2.596140402467e0 5.560057544411e0 -3.396839235933e0 1.283477689937e0 -7.205215961941e0 2.944367896938e0 2.562997866864e0 -3.839418581830e0 2.117723251350e-1 3.212447672281e0 4.825101171862e0 -6.303776541129e-1 -1.620165961037e0 -4.720516174887e0 -3.127974637451e0 1.673147789215e0 3.983411751513e-2 9.443573571947e-1 2.176831852893e0 2.473738458052e-1 2.774177318552e0 -7.556267146493e-1 -3.212037695647e0 2.019623046023e0 -7.069154088928e-1 4.895937542389e-1 1.150387792127e-1 2.557504677643e0 5.488290172151e0 3.598976315282e0 2.410424689041e0 1.201576508098e0 1.489909588226e0 2.761306426070e0 5.007293676632e-1 -1.027295739874e0 2.216150451416e0 5.440472276686e0 -3.943733235026e0 2.442023034441e0 -4.613620893056e0 3.634677483238e0 1.393158196965e0 -8.334628981115e-1 1.390994469483e0 1.511801106916e0 2.690227111756e0 -1.976830087322e0 -5.938909823058e-1 -4.752166400261e0 -3.150814340263e0 1.205473254496e0 1.693651814858e-1 6.273978853770e-1 2.412857847290e0 
-2.442852200684e-1 3.235255203249e0 -9.573222142678e-1 -6.063297928251e0 3.547893669870e0 -1.103238913450e0 5.823054607589e-1 -1.260811004083e0 2.578667227630e0 7.640806706968e0 2.744304027661e0 2.203260786388e0 5.939921520015e0 -3.276931206209e-1 3.158953097416e0 1.963911929726e-1 -1.032308456882e0 2.736658832536e0 4.926885146437e0 -2.889518895522e0 2.851596054493e0 -5.606966225498e0 3.418671966209e0 7.012266676880e-1 -4.912677217082e-1 8.989801838292e-1 1.422770776805e0 3.077507342399e0 -1.841295150929e0 -7.567585284747e-1 -4.503266905210e0 -2.911269461575e0 1.347179186307e0 1.946136512924e-1 9.199156439633e-1 1.757357011685e0 4.090545105711e-1 2.348970531983e0 -4.765161648813e-1 -2.649270866860e0 1.623199874093e0 -4.381320041473e-1 -3.839388959047e0 2.422131356015e0 -1.120806255498e0 -4.628511258666e-1 -1.793472982337e0 -3.246357424085e-1 -7.033443214737e-1 5.861591894510e-1 2.956855443187e0 -7.035940519487e0 3.696196611028e0 1.463231856170e0 -3.048229785826e-1 2.887915433716e0 2.901387727029e0 
2.769153119530e0 8.437358822351e-2 3.602958918456e0 4.310189875676e0 -3.053259774394e0 2.278101401098e0 7.237333536796e-1 -1.440734509910e0 3.934627269567e0 2.760979863540e0 -1.063488133009e0 -5.103818299422e-1 -1.464237464574e0 6.435677451871e-1 3.268889384450e0 -5.398424782766e0 -3.706385742030e0 3.963185365080e0 6.068680373789e0 3.552826806597e0 1.952633079289e0 -2.799880128092e0 2.685024385212e0 -7.654115445761e-1 -4.421680963290e-1 -1.550384608241e0 -1.829282598252e-1 1.979370573240e-1 3.991495384280e-1 1.613065067249e0 -6.138981349856e0 2.954493011186e0 3.440483755229e0 -3.124960128393e-1 2.596767799503e0 3.427673800788e0 2.574440022266e0 5.711047984401e-1 2.327665036659e0 5.346664238077e0 -3.791336467250e0 3.442414839226e0 -3.240402844224e-1 -1.713715748793e0 3.409441125105e0 2.446289566157e0 -7.764349132040e-1 -6.276196516469e-1 -2.219290917009e0 -2.887288249096e-1 3.356274816699e0 -6.391680064662e0 -3.453331753465e0 3.656597245338e0 6.426506177624e0 2.813387240077e0 3.016228970268e0 
-2.723781606714e0 2.974863998540e0 -1.680328254374e0 -4.343041734343e-1 -1.699413791863e0 -1.775965067640e-1 2.592160957491e-1 7.281283493581e-1 1.856354348052e0 -5.704130543454e0 3.331897692112e0 1.630981590524e0 3.059160833113e-1 2.439143091794e0 3.280892385985e0 2.566582010348e0 1.228214046655e0 3.137880055719e0 4.867312354664e0 -2.758093630997e0 4.242069880415e0 9.560342423314e-2 -1.998923707796e0 3.295610707657e0 2.608391267953e0 -1.572497553849e0 -6.037896051452e-1 -1.274385275102e0 4.861548173860e-1 3.339198077694e0 -3.955040112906e0 -2.581001548470e0 3.830433295065e0 5.147100248859e0 3.235643496549e0 1.362836076120e0 -4.801890413933e0 -1.216464909835e0 2.664025760646e0 -3.453051753465e-1 -1.405061714570e0 3.782036271342e0 -4.288673586048e-1 2.523255297991e0 1.369439640163e-2 4.923862397768e-1 -9.299193310145e-1 -1.069662929048e-1 -3.349062281103e-2 3.435413713560e0 -1.201981589935e0 1.939843951898e0 2.000440826192e0 -8.584634921374e-1 -1.163077403929e0 -1.951278740528e-1 -2.030777814913e-1 
3.165540344495e-1 -6.231827591187e0 -5.904533533575e-1 2.389409854887e0 -4.104187706415e-1 3.870419652277e0 -2.863440196357e0 1.840940705692e0 -5.443582931747e-1 9.387327054756e-1 -1.065634535720e-1 -9.895409925240e-2 -9.174584728079e-1 -1.867170070215e-1 -9.248851743181e-2 -4.313708557168e0 -1.995087639243e0 2.951600040162e0 -7.949985782143e-1 -6.347371356625e0 4.078853588577e0 2.947212014338e-1 4.780243266843e0 -9.569220894224e-1 3.901617076157e-1 -5.074488160636e-1 -3.543084492152e-1 -1.557722681953e-1 3.579084998817e0 -1.063180013645e0 2.938440059405e0 2.293062082013e0 -1.056616869570e0 -1.089887023986e0 -3.452302931112e-1 -2.677757537877e-1 8.050285252448e-2 -6.515151650726e0 -5.152222888663e-1 4.080828099588e0 -1.786106670590e0 3.030230452702e0 -2.527181921285e0 2.155727916018e0 -9.516828461542e-1 6.360935111115e-1 -2.876974736717e-1 -2.196280088755e-1 -5.672467908350e-1 -4.071627704501e-1 -1.797779174364e-1 -1.588189328349e0 -4.615556075816e-1 3.464401533082e0 6.768683028318e-1 -4.337468731172e0 
3.654069694338e0 2.067772219261e-1 3.534802580180e0 -6.929276085915e-1 5.082474631181e-1 -7.914430620126e-1 -2.840373495087e-1 2.855402245653e-1 3.685119749574e0 -1.005005947517e0 2.611337215793e0 1.867104034270e0 -2.659391454055e-1 -1.342727650959e0 -1.883094269501e-1 -2.315541946130e-1 -5.855492504317e-1 -8.879273240926e0 -9.473198768854e-1 1.205465376108e0 -1.059153654962e-1 1.928941826987e0 -1.529799053198e0 1.574004176848e0 8.782186706615e-2 9.585734049232e-1 -4.934640687074e-1 8.353495076992e-3 -6.770178110468e-1 -6.465883154464e-1 -1.664774572662e-1 6.650539035439e0 2.616435731868e-1 -1.342908056908e1 2.416344678703e0 5.464820082705e0 -1.546584949010e1 -3.425283435370e0 4.617055968242e0 -1.514817926443e1 -1.416936050357e0 1.484558552512e0 -1.637363429942e1 2.168185638624e0 1.067858616968e0 -1.619206862748e1 -9.943735748726e-1 -3.620170506355e-1 -1.659041175784e1 2.946694016079e0 -4.721701411167e-1 -1.122721135592e1 -1.812170079524e0 -2.403722140312e0 -1.089778088049e1 -4.184820617365e0 
-2.925839233155e-2 -1.033894629400e1 4.662246544527e-2 1.276443857320e0 -1.079647893608e1 -1.362389813437e0 2.169056944950e0 -1.059511367304e1 -4.141400610934e0 -4.632295634975e0 -1.177095495234e1 -5.635704030103e0 -1.117031322313e1 -8.827454815953e0 -3.412793307409e0 -7.645695148960e0 -1.051606262774e1 9.800183149161e-1 -2.709376676020e0 -1.128266363804e1 -2.680336385309e0 -1.101522725463e0 -1.162345030521e1 -1.657675261517e0 -1.314633023879e0 -1.142147578898e1 -4.838944944276e0 -5.900394076923e0 -1.072512500344e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.836308835779e-1 3.402047333772e-2 -6.750533962129e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.659041175784e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.712478478134e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.659041175784e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029407850256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370295369047e-1 5.350768044401e-1 3.742879745013e-1 7.288460452867e-1 4.363695288661e-1 5.625601590146e-1 2.391999101782e-1 5.256171332559e-1 5.035276560822e-2 4.586527280933e-2 1.624699269451e-3 4.281450440208e-2 4.976351571970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059949702391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.278919838860e-1 5.305610380760e-1 4.564961318094e-1 6.950401759217e-1 3.736684047772e-1 5.649147229716e-1 2.716954434352e-1 5.406580001661e-1 6.421615274289e-2 5.041712426885e-2 1.865815262563e-3 3.532186084472e-2 4.720284822865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021368010388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.319201212588e-1 5.170703735495e-1 4.069632764894e-1 7.553767035835e-1 4.363073528297e-1 4.960762652467e-1 2.577972557403e-1 4.606191358226e-1 7.412865165941e-2 7.115735848868e-2 1.135348358703e-2 2.402938204605e-2 7.856865008650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097791525190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.311483838134e-1 5.522945625068e-1 4.107641697972e-1 7.406987009093e-1 4.014141880707e-1 5.095280107229e-1 2.456684802413e-1 5.050813917060e-1 8.682457753911e-2 4.462129223378e-2 1.161167232407e-2 6.035102121989e-2 9.778507410611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051446564166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740211362273e-1 5.178066149952e-1 3.931640045560e-1 8.117474373837e-1 4.157789409245e-1 5.212948888058e-1 2.257449611548e-1 4.266786074253e-1 6.596818731770e-2 6.423231750934e-2 1.126836772647e-2 2.915358445211e-2 9.458751568766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051693052491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.576863199304e-1 5.194092255815e-1 4.005380014392e-1 8.095486400178e-1 3.884233168614e-1 4.750676565555e-1 2.495297312029e-1 4.829067686890e-1 8.528370236042e-2 4.102142510428e-2 1.206467540382e-2 5.461404736036e-2 7.559954198404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.113070626044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.315871926941e-1 5.464509713279e-1 3.854848948089e-1 7.415566647249e-1 4.129254118640e-1 4.956921762687e-1 2.632079816294e-1 5.372473217535e-1 1.011588430745e-1 4.708060249211e-2 1.234118547215e-2 6.284931060006e-2 7.548806933368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998792163582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648927908645e-1 5.306065644750e-1 3.522242653278e-1 8.253241010071e-1 3.730733734671e-1 5.572419059986e-1 2.091100120316e-1 4.516029503777e-1 5.666762405903e-2 5.442409133424e-2 7.634322430089e-3 3.203321033164e-2 8.395695187739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026372013749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.489024091661e-1 5.295860524906e-1 4.085509472580e-1 7.528067126428e-1 4.415576011582e-1 5.373810021992e-1 2.083273675876e-1 5.198120950212e-1 4.893009259852e-2 3.914812592186e-2 2.053704251218e-3 4.087247542297e-2 4.844342803047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026169083173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600805489032e-1 5.344941869288e-1 4.094011442573e-1 7.968354101516e-1 3.680330940678e-1 4.781885659174e-1 2.121902117368e-1 5.220950631611e-1 7.576222952821e-2 3.896918199992e-2 8.980650211403e-3 5.029154766494e-2 7.084724864462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.105292181230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.298223668813e-1 5.457871829226e-1 4.028115797347e-1 7.423145596527e-1 4.317162135790e-1 5.208744501533e-1 2.569383543063e-1 5.137638749846e-1 7.863439872888e-2 4.564171766218e-2 7.492814222876e-3 5.831019058848e-2 7.118447781336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102327937453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.489298178984e-1 5.213295935747e-1 4.287980351586e-1 7.636125256650e-1 4.105064266162e-1 5.292008424609e-1 2.577989490492e-1 4.492184134712e-1 8.593882393636e-2 4.567754324847e-2 1.262213740796e-2 6.184440364746e-2 8.685042531818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032003743329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.427364069699e-1 5.327654423718e-1 3.886277905229e-1 7.431214571612e-1 4.374018016310e-1 5.507002042981e-1 2.281042999075e-1 5.206951244948e-1 4.989780215986e-2 4.277623235298e-2 1.773903427317e-3 4.422885596702e-2 4.917442206457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059633363546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.309261017837e-1 5.293401073475e-1 4.511863716132e-1 7.179065475863e-1 3.821631910584e-1 5.571482584619e-1 2.571343534064e-1 5.372678990673e-1 5.910465796261e-2 5.300993346390e-2 1.868405960408e-3 3.493534078338e-2 4.764219505124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038416349669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.401040688114e-1 5.180185608053e-1 3.882608948525e-1 7.881810965906e-1 4.162805389212e-1 5.142130309648e-1 2.591085174014e-1 4.443368268840e-1 7.177601461702e-2 7.267716417052e-2 1.235840483619e-2 2.545329654503e-2 8.764793426915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.099609170751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.366626210571e-1 5.505128885024e-1 4.049305768113e-1 7.432764408068e-1 3.972808530532e-1 5.171238219370e-1 2.486396048704e-1 4.960463291136e-1 9.035650495130e-2 4.602901067085e-2 1.263450588172e-2 6.293357369872e-2 9.318243939671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054621197392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713528467570e-1 5.156501138433e-1 3.909643307164e-1 8.160531873768e-1 4.200975383513e-1 5.201539734014e-1 2.281644690979e-1 4.273761124809e-1 6.599779711480e-2 6.369671541450e-2 1.099707283681e-2 3.013824635400e-2 9.397879364730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061630260237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.613380802362e-1 5.194652719461e-1 4.056086613494e-1 8.132137786583e-1 3.782546811040e-1 4.845451359528e-1 2.430724422663e-1 4.870425835168e-1 8.457663133622e-2 4.163717441512e-2 1.186780875643e-2 5.501751668879e-2 7.599049401019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.110899345397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.319898406986e-1 5.515335197711e-1 3.826263745692e-1 7.457102409954e-1 4.077624615490e-1 5.056281798627e-1 2.614844750067e-1 5.289136273298e-1 1.001400274610e-1 4.758692905606e-2 1.224597817590e-2 6.103514590909e-2 7.424254501265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006775353817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635204557803e-1 5.323103064154e-1 3.548664277155e-1 8.102847664090e-1 3.965876614065e-1 5.580728095326e-1 2.085525980424e-1 4.467231381615e-1 5.636559353188e-2 5.490926288400e-2 7.630981512370e-3 3.264661631149e-2 8.430473611355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033980442382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.471875871259e-1 5.305624271666e-1 4.103799953837e-1 7.454098889295e-1 4.418061913181e-1 5.392777536394e-1 2.109329285536e-1 5.250576560734e-1 4.888756920975e-2 3.956981504447e-2 2.003372655841e-3 4.352891459287e-2 4.937634268934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030791001134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635851264687e-1 5.312439644191e-1 4.042713807932e-1 8.056809830397e-1 3.723508042617e-1 4.731059532943e-1 2.137150981115e-1 5.163553814405e-1 7.959347356228e-2 3.801781785432e-2 9.443533570715e-3 5.108513404808e-2 7.234235026993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097949417773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.392159650083e-1 5.451921921422e-1 4.115235934126e-1 7.501295463634e-1 4.145859363325e-1 5.049146762060e-1 2.452182470581e-1 5.264322346185e-1 8.266596406446e-2 4.432643100941e-2 8.378034991825e-3 5.832365824196e-2 6.704293832318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097259538862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.463165962485e-1 5.342082339458e-1 4.132625770459e-1 7.624788354329e-1 4.037426223105e-1 5.029455360865e-1 2.539549097690e-1 4.924946612093e-1 8.961023418840e-2 4.277934597987e-2 1.195147449807e-2 6.142124742539e-2 8.209326472136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053372827152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.375072788910e-1 5.315518805931e-1 3.983520924474e-1 7.343450837412e-1 4.498799683138e-1 5.542210541391e-1 2.361256604549e-1 5.169886113609e-1 5.129663505643e-2 4.324226018636e-2 1.928759736694e-3 4.479921485410e-2 5.313432737681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032906854767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.434654104853e-1 5.271716712582e-1 4.390188112796e-1 7.567146941922e-1 3.824683719151e-1 5.444973784886e-1 2.269349028384e-1 5.269388697384e-1 5.282911044769e-2 4.971022185939e-2 1.883206242567e-3 3.469077139515e-2 4.658343462674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063998131492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.562942648289e-1 5.202578922255e-1 3.717219332862e-1 8.094950600944e-1 4.016410038722e-1 5.349873735809e-1 2.463303975671e-1 4.459379333827e-1 6.611562481593e-2 7.044111067701e-2 1.224992530021e-2 2.880802136748e-2 9.971759049381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.110856092826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370871482502e-1 5.478007487596e-1 4.014423245982e-1 7.422281523212e-1 3.895996027227e-1 5.094363520685e-1 2.633595394584e-1 5.174335419192e-1 9.720718464785e-2 4.713097203813e-2 1.319225732494e-2 6.373568449225e-2 8.120258422500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040761983893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651476515599e-1 5.146653603232e-1 3.989534555955e-1 8.042383711569e-1 4.235777529608e-1 5.053247645213e-1 2.367473231308e-1 4.289107523701e-1 7.014974174725e-2 6.592613136652e-2 1.152784926170e-2 2.647894019750e-2 8.911388970132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057937661385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589497094402e-1 5.134410671997e-1 4.143126761820e-1 8.056229698154e-1 3.799075948439e-1 5.011610323969e-1 2.470893311079e-1 4.651789861659e-1 8.240295671975e-2 4.193693307015e-2 1.244498513165e-2 5.641217503854e-2 7.907724427312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102683788410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.266942260950e-1 5.598058067705e-1 3.798169507835e-1 7.322787045018e-1 4.148312924575e-1 4.958746483524e-1 2.609695159270e-1 5.289208634587e-1 1.120110203272e-1 4.768620392198e-2 1.268006116078e-2 6.289196883561e-2 6.822252581768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986550830332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726137040802e-1 5.321348799413e-1 3.692023885527e-1 8.084929769328e-1 3.759702196834e-1 5.576701918441e-1 1.935084626248e-1 4.554391462268e-1 5.421468454660e-2 5.161406112086e-2 7.258530907356e-3 3.159049561752e-2 7.684108825379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027385444567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.455669604042e-1 5.343889480525e-1 4.079019504290e-1 7.393958569636e-1 4.457184974031e-1 5.412068116130e-1 2.120428348900e-1 5.216959694117e-1 4.914900463214e-2 3.928818656230e-2 2.325000429122e-3 3.885318790267e-2 4.985223587323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018309624235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561486420904e-1 5.396822793176e-1 4.112216474540e-1 7.793647006764e-1 3.785950016612e-1 4.737078675571e-1 2.081090283047e-1 5.200514974352e-1 7.565958788815e-2 3.880428225392e-2 9.230919333100e-3 4.987284575710e-2 7.786132450624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.111866656139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.274306216060e-1 5.399376063382e-1 4.060537185927e-1 7.394507220414e-1 4.427120089887e-1 5.267370081247e-1 2.632045221301e-1 5.149100629690e-1 7.598390862051e-2 4.406187447396e-2 6.700379442449e-3 5.263252016790e-2 7.205170264314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090416811684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.447195009340e-1 5.182974721103e-1 4.436356174365e-1 7.474989026785e-1 4.299687887710e-1 5.324542230746e-1 2.571780084294e-1 4.283401814855e-1 7.998364737326e-2 4.771285293099e-2 1.194667267453e-2 6.047143386997e-2 8.820950991552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026180997512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804251505645e-1 5.282200987425e-1 4.174335361583e-1 8.164446725329e-1 3.915088410155e-1 4.633835195244e-1 1.776947499888e-1 5.349498778623e-1 7.015360344273e-2 3.419589946874e-2 7.155173422255e-3 4.792247283641e-2 5.669340195294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038215332822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837555396063e-1 5.236909338869e-1 3.957119918354e-1 8.244552989735e-1 4.339150009132e-1 5.300726427138e-1 1.742313319050e-1 4.596296649940e-1 4.936087596253e-2 4.656995258661e-2 6.392713796660e-3 3.547489111186e-2 7.495449453584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052645655753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.403507323894e-1 5.378957310277e-1 4.179645535767e-1 7.244471619092e-1 4.384691604488e-1 5.531476205881e-1 2.199702195221e-1 5.309037608991e-1 5.100376962896e-2 4.575660314928e-2 2.364452807331e-3 3.989947891182e-2 5.047241089472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027819417506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.522022846978e-1 5.271962839380e-1 4.333480557363e-1 7.623982490048e-1 3.992492649243e-1 5.386767026438e-1 2.116430464057e-1 5.233012923431e-1 5.203871401785e-2 4.471838996112e-2 2.114294845470e-3 3.337008483537e-2 4.756275415244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023432154390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.572545211971e-1 5.259863372832e-1 4.292949638064e-1 7.676826973818e-1 4.184093282270e-1 5.315132747077e-1 2.001504062822e-1 5.166302614697e-1 4.935530330676e-2 4.453754785768e-2 2.233234406628e-3 3.375669669027e-2 4.662758177376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021277736944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593615978981e-1 5.238438023988e-1 4.196491234824e-1 7.769379911085e-1 4.362549214616e-1 5.155817598818e-1 1.898291958500e-1 5.260246798275e-1 4.704242395757e-2 3.576002872553e-2 1.987523145297e-3 4.052599847594e-2 4.847869073098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034217325866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.503352416307e-1 5.306130409793e-1 4.154552482702e-1 7.443176566837e-1 4.386498096963e-1 5.318748659058e-1 2.054438535914e-1 5.341561678785e-1 4.823650875852e-2 3.924869967603e-2 2.116988277403e-3 4.425560113062e-2 4.951364338790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037945742657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701515707851e-1 5.266870098908e-1 3.915171730337e-1 8.271383159217e-1 3.771038126271e-1 4.628150361265e-1 2.082955092618e-1 5.236337425465e-1 8.381683660688e-2 3.831794373230e-2 8.999839813971e-3 5.043776375789e-2 6.903118855233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018778248536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606315886874e-1 5.374072479483e-1 3.688679993395e-1 7.951563035160e-1 4.004133542660e-1 4.713991016134e-1 2.043494517748e-1 5.337017157721e-1 9.231981217558e-2 3.731798156865e-2 9.243231503469e-3 4.977281937522e-2 5.819764099540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078698871606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.291005923397e-1 5.441977933409e-1 4.282377277235e-1 6.982452335450e-1 4.231937933637e-1 5.473923755018e-1 2.435747655507e-1 5.629122017825e-1 5.505862366151e-2 4.962689414998e-2 2.277487665107e-3 4.321247444817e-2 5.166890853330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044676914123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831200968384e-1 5.189380408785e-1 3.675306081029e-1 8.205071415545e-1 4.185624126321e-1 5.305499116804e-1 2.014629798826e-1 4.485502096541e-1 5.924607599156e-2 5.772291632820e-2 9.792468035893e-3 3.435583276685e-2 9.433821977728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052211926829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720815344861e-1 5.185537351512e-1 3.832695029813e-1 8.350734311328e-1 3.834838949350e-1 4.705928688415e-1 2.183844833631e-1 5.099257044623e-1 9.033111368665e-2 3.813420498331e-2 1.056491842504e-2 5.233110915298e-2 6.948542522751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031117431962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784803866402e-1 5.277225487314e-1 4.107031588589e-1 8.193043260089e-1 3.898723170882e-1 4.605473550849e-1 1.853426223711e-1 5.355385753073e-1 7.284492403317e-2 3.585295776741e-2 7.625966267272e-3 4.948468162039e-2 5.779761218337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034694820854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839905361101e-1 5.219163299452e-1 3.914864522515e-1 8.327566905577e-1 4.304669959369e-1 5.273058833039e-1 1.758738028517e-1 4.557834576067e-1 4.894899490181e-2 4.840424392719e-2 6.347024595590e-3 3.526056060779e-2 7.615384825826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067938519617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.315281449524e-1 5.391117855486e-1 4.201411739877e-1 7.182051785913e-1 4.346044538066e-1 5.529483778335e-1 2.341591627131e-1 5.398511195846e-1 5.215543070376e-2 4.863398938571e-2 2.140916598541e-3 4.471808971463e-2 4.974069619679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027245910644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.458697235005e-1 5.271465414195e-1 4.311893903635e-1 7.553854624296e-1 3.969352451624e-1 5.435892315059e-1 2.191844457228e-1 5.258029469757e-1 5.199442309518e-2 4.694838978549e-2 2.083368743100e-3 3.463148341141e-2 4.648525852931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022490366848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536012753920e-1 5.269870620263e-1 4.294340869828e-1 7.639893649473e-1 4.164623673107e-1 5.358329804196e-1 2.032065229836e-1 5.166525064441e-1 4.981054076307e-2 4.308346486324e-2 2.163282397009e-3 3.478913799142e-2 4.647777432661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022107890808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567674246192e-1 5.244312312474e-1 4.140136589195e-1 7.783777365684e-1 4.357082382185e-1 5.154040107504e-1 1.951679796377e-1 5.270313795070e-1 4.661396029603e-2 3.666735179174e-2 1.984718660099e-3 4.113521645534e-2 4.880498413674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040679696743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.442680682555e-1 5.321840332479e-1 4.104884047756e-1 7.446831594719e-1 4.318340207932e-1 5.320540606742e-1 2.180944256507e-1 5.394200820803e-1 4.978733613216e-2 4.018201959137e-2 1.990680958894e-3 4.529920153870e-2 5.039420357287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057562321070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723259913073e-1 5.218451540760e-1 3.897149198217e-1 8.203426356200e-1 3.897516851105e-1 4.495715810343e-1 2.207629868132e-1 5.262277683193e-1 9.371294875436e-2 3.744063677322e-2 1.080606530577e-2 5.635778470612e-2 6.870216342779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020279001867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747460528082e-1 5.305997224593e-1 3.742458195993e-1 8.108800627159e-1 3.914887378923e-1 4.647457976421e-1 2.022993977067e-1 5.276819120861e-1 8.591699803108e-2 3.695473373524e-2 9.247452499313e-3 4.962064676083e-2 6.185166793047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.074128711134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.301378804522e-1 5.432691619350e-1 4.301640324378e-1 7.008327481924e-1 4.227553390157e-1 5.509253931633e-1 2.415433929035e-1 5.551920266485e-1 5.407611567495e-2 5.033460685478e-2 2.240983667021e-3 4.236811296638e-2 5.028891722268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039970065576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806319520190e-1 5.220057574137e-1 3.665170212738e-1 8.274062310982e-1 4.136812336353e-1 5.385184637313e-1 1.995544885797e-1 4.454580464379e-1 5.678974453653e-2 5.516775026016e-2 8.890715285556e-3 3.451424923623e-2 9.083441206877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021102582477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756280880997e-1 5.255124118534e-1 3.822340801312e-1 8.287218492764e-1 3.825417241277e-1 4.709870411719e-1 1.976035573161e-1 5.236952451782e-1 7.837788093333e-2 3.712996801468e-2 7.907963002518e-3 4.790046034763e-2 6.286231302401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034271490917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705726416700e-1 5.275151319138e-1 3.887057349747e-1 8.262849728260e-1 3.817431629570e-1 4.569104656068e-1 2.062032784592e-1 5.349654790977e-1 8.221097315820e-2 3.790476773342e-2 8.503734652526e-3 5.083218225209e-2 6.191896561540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036480873357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821844035899e-1 5.243022872950e-1 3.862560857560e-1 8.144671357692e-1 4.279122584323e-1 5.331833375792e-1 1.854543742931e-1 4.503776486913e-1 5.315044596841e-2 5.350279698936e-2 7.531877889464e-3 3.443522104832e-2 8.372300005559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064744996384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354920950790e-1 5.387396979848e-1 4.247567729992e-1 7.202378076530e-1 4.332653853099e-1 5.513740909076e-1 2.300079842894e-1 5.372727473143e-1 5.189033639955e-2 4.683620119450e-2 2.255601971989e-3 4.363499583488e-2 4.898127944567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014767930928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.530720653948e-1 5.258595064152e-1 4.328303138835e-1 7.660072830685e-1 3.910194578842e-1 5.430340739872e-1 2.099400175161e-1 5.159584720485e-1 5.122606704773e-2 4.512470508721e-2 2.090230281451e-3 3.457255833526e-2 4.403317997841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014664628994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.560164981850e-1 5.263907481177e-1 4.278810894806e-1 7.676710361281e-1 4.170839646574e-1 5.335060087782e-1 1.997201511064e-1 5.136639358853e-1 4.929165898727e-2 4.179509063881e-2 2.294129707727e-3 3.461499153230e-2 4.473532578870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027069853525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.479475528889e-1 5.297606865983e-1 4.139010955989e-1 7.615345157980e-1 4.332978132170e-1 5.212454140792e-1 2.066012169482e-1 5.315686820270e-1 4.626483428479e-2 4.029911408954e-2 2.110262102256e-3 4.281401833474e-2 4.972464755816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062930968929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.372948752884e-1 5.294023693599e-1 3.965744829310e-1 7.490048477240e-1 4.417260798622e-1 5.473181649559e-1 2.405724377992e-1 5.281102839846e-1 5.011905721848e-2 4.211016205587e-2 2.010641891425e-3 4.460921093383e-2 5.407835492453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052771492556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619975414476e-1 5.151727817635e-1 4.168535503729e-1 8.008560230125e-1 3.806989094849e-1 4.845298100042e-1 2.404360829951e-1 4.708537162825e-1 8.746567374584e-2 4.075441652603e-2 1.285506988950e-2 6.112358256542e-2 7.917433446556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008370608434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617934373036e-1 5.392006362104e-1 3.497472354009e-1 7.990731288383e-1 3.886524786334e-1 4.832035090603e-1 2.049672593319e-1 5.313044009480e-1 9.707623845450e-2 3.750302364102e-2 9.815337031245e-3 4.956992219506e-2 5.646400138546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107162548952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.227906531853e-1 5.448635717210e-1 4.399164341755e-1 6.887081654239e-1 4.216029967669e-1 5.445318384134e-1 2.636756613944e-1 5.643619659585e-1 6.142978666551e-2 5.601785928710e-2 2.279252900223e-3 4.253520976748e-2 5.444915329296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049665160634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698214367464e-1 5.108352168079e-1 3.764120414905e-1 8.191602266273e-1 4.065328317652e-1 5.097380830461e-1 2.334611440951e-1 4.529724300341e-1 6.893703478915e-2 6.834130826897e-2 1.281614780377e-2 2.815485241646e-2 9.248240674316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027452122691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659047244766e-1 5.349164369006e-1 4.023981672721e-1 7.895424797522e-1 3.787757932274e-1 4.872413503907e-1 2.049612987524e-1 5.076085455626e-1 7.805004426039e-2 4.002001847932e-2 1.019659195322e-2 4.998657785732e-2 7.785009380653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038824741405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649497702259e-1 5.294728531373e-1 3.604978317073e-1 8.070093983844e-1 3.992531026535e-1 5.527284071147e-1 2.230931837772e-1 4.409442972168e-1 6.254288922878e-2 6.286870395443e-2 1.021464846620e-2 3.046285920792e-2 9.478679633095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064657824821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.523095146147e-1 5.386861757132e-1 4.256271612545e-1 7.665818968166e-1 4.018177104434e-1 4.922888314033e-1 2.234524434568e-1 5.213557218828e-1 7.446524188908e-2 4.263074438962e-2 7.571661111039e-3 5.159815781393e-2 6.627256403208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035590543216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780845655215e-1 5.281487278638e-1 4.119835438304e-1 8.271970584770e-1 3.847652040333e-1 4.649293972167e-1 1.894361884095e-1 5.262567545101e-1 7.253385375592e-2 3.639916323361e-2 7.192332039618e-3 4.604140301399e-2 6.262235131061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034593629354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750494453488e-1 5.274692503333e-1 3.707621090726e-1 8.055253064776e-1 4.084952372181e-1 5.379409763632e-1 2.030886086572e-1 4.485831602781e-1 5.818891212054e-2 5.986895441646e-2 9.526705147789e-3 3.457821046853e-2 9.551675345205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120983930435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306079832422e-1 5.485512519956e-1 4.149051216322e-1 7.467447427749e-1 4.019016311668e-1 5.016280353315e-1 2.660696286551e-1 5.226509676980e-1 9.382084054129e-2 4.545627454640e-2 1.075116348356e-2 6.380602988907e-2 7.409025947798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.128165053167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.410185013391e-1 5.340887005560e-1 3.888638872820e-1 7.500968200029e-1 4.143286851451e-1 4.772804097752e-1 2.785927033678e-1 5.255397490349e-1 1.076336113905e-1 4.527839847584e-2 1.370020684602e-2 7.025576792959e-2 8.148761202208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053835247019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651207124551e-1 5.171155435685e-1 3.674341402915e-1 8.165682344186e-1 3.923822970870e-1 4.585307155206e-1 2.384313837298e-1 5.273121903292e-1 9.239485416739e-2 3.819146598603e-2 1.171541462995e-2 5.942290861769e-2 6.921538621781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088854114044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.233133653262e-1 5.410768935152e-1 4.232313878328e-1 7.147563779260e-1 4.276410562009e-1 5.538388342132e-1 2.549490641548e-1 5.446101576567e-1 5.548812760973e-2 4.950272465507e-2 2.154757357532e-3 4.583559698404e-2 5.245577061143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.134361779848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.346820933026e-1 5.456066536383e-1 4.015425340711e-1 7.452328039421e-1 4.081652619327e-1 4.993391569030e-1 2.703982866843e-1 5.175390181280e-1 1.053947265442e-1 4.720302889224e-2 1.258870182658e-2 6.632326641937e-2 8.034624756326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029117494195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586322506817e-1 5.283604982961e-1 3.457664905385e-1 8.079485153803e-1 3.973672295920e-1 5.585744359742e-1 2.261863178662e-1 4.491431319990e-1 6.019213437727e-2 6.123253738677e-2 9.364266754973e-3 3.182150291800e-2 9.452818243028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019875678712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.479207473024e-1 5.271802784901e-1 4.322042412312e-1 7.562328117858e-1 4.007956697570e-1 5.402296015993e-1 2.131346111789e-1 5.221072071534e-1 5.073366820523e-2 4.642083301466e-2 2.152882193390e-3 3.553930243598e-2 4.522382436414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038892589262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.446019683008e-1 5.313787666609e-1 4.131428535047e-1 7.465091148020e-1 4.299226524276e-1 5.308382578997e-1 2.164306675975e-1 5.398287390478e-1 4.898715662190e-2 4.048333739591e-2 1.955880409825e-3 4.474849976169e-2 5.006469483122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039556666620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546816084302e-1 5.267592399128e-1 3.537059377182e-1 8.012372286764e-1 3.921932217907e-1 5.496757804403e-1 2.393588839512e-1 4.490824190625e-1 6.392634038515e-2 6.607797271617e-2 1.053881044229e-2 3.096103552242e-2 1.013581875721e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.145274983797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.409415636757e-1 5.344021352440e-1 4.069505744467e-1 7.460301860018e-1 4.054918873441e-1 5.033095781131e-1 2.756225604412e-1 5.160194400249e-1 1.041461955252e-1 4.639201346462e-2 1.379671959942e-2 6.895641653237e-2 8.321571338380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048915485622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704174457005e-1 5.235932663545e-1 3.798736034010e-1 8.217305622977e-1 3.913507681267e-1 4.472692522078e-1 2.206327556447e-1 5.302338942672e-1 9.386818564225e-2 3.709859943534e-2 1.065099403808e-2 5.491756233833e-2 6.727859616796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037895720871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801573847330e-1 5.239057134177e-1 3.768776072229e-1 8.194813285713e-1 4.217244153177e-1 5.390775555749e-1 1.930482543768e-1 4.429390911737e-1 5.645466141507e-2 5.457455480758e-2 8.220454583247e-3 3.415521768730e-2 8.727948199018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.127719148322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.421768076549e-1 5.321672768603e-1 4.059431541013e-1 7.529875401839e-1 4.112842465137e-1 5.000581329341e-1 2.671777951110e-1 5.123937940820e-1 9.823306144326e-2 4.406367807666e-2 1.261641314618e-2 6.596065636763e-2 8.265659184730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.109774809828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.349209728506e-1 5.502507731433e-1 4.151890946447e-1 7.463053829289e-1 4.013158704136e-1 5.125163365305e-1 2.569757513416e-1 5.081786874540e-1 8.736009457259e-2 4.537266877962e-2 1.047554969933e-2 6.073681482690e-2 8.017681264223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018299537537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761975457582e-1 5.281638377295e-1 3.879018013827e-1 8.203658685432e-1 3.879336624128e-1 4.685810259088e-1 1.915554520265e-1 5.264274832545e-1 7.689809908571e-2 3.654928244158e-2 7.641339589991e-3 4.838580317659e-2 6.169833622735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.068114466079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.344896543962e-1 5.360849220025e-1 4.262400825209e-1 7.304456851241e-1 4.294475713583e-1 5.522734045805e-1 2.319068039620e-1 5.376838568288e-1 5.229218142394e-2 4.477588543184e-2 2.227693263060e-3 4.181467856232e-2 4.843204662434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116832371443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.322961716987e-1 5.490053817122e-1 4.162929889941e-1 7.470659812780e-1 3.944836469361e-1 4.998596046823e-1 2.641731279399e-1 5.276023506985e-1 9.002636065534e-2 4.529463261873e-2 1.037954757567e-2 6.261471362988e-2 7.773786302371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037124441940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.557223695231e-1 5.288681310223e-1 3.499357735211e-1 8.055653912622e-1 3.912272174003e-1 5.545879882304e-1 2.358112151801e-1 4.464007841603e-1 6.284704383551e-2 6.418545685704e-2 1.001296975171e-2 3.177270249129e-2 1.001873987051e-1</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020537416262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.463314407518e-1 5.284362778152e-1 4.305316402892e-1 7.535665265134e-1 4.009395878158e-1 5.397771685767e-1 2.161240088609e-1 5.231426714160e-1 5.121699019900e-2 4.679096094193e-2 2.066352931064e-3 3.557391802438e-2 4.603987212646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056013834940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.318356564375e-1 5.350872596302e-1 4.093607409151e-1 7.181347332720e-1 4.309137936139e-1 5.375048822066e-1 2.417669534222e-1 5.530700286761e-1 5.086990461796e-2 4.387805241556e-2 1.901913680477e-3 4.879502524965e-2 5.289489080237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031769894783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.560488140545e-1 5.359469891716e-1 3.578284442023e-1 7.986051217034e-1 3.950324979510e-1 5.635213518063e-1 2.224922519048e-1 4.447450288869e-1 6.121914820920e-2 6.122006358682e-2 9.469292952707e-3 3.203783190415e-2 9.360305844937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.129109646019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.455568257148e-1 5.255667424825e-1 4.017552736645e-1 7.547103147555e-1 4.178475095268e-1 4.760688281343e-1 2.685305513442e-1 5.301352365037e-1 1.044073501736e-1 4.238059625546e-2 1.271549324505e-2 7.143657332302e-2 7.799835089586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053969494295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633843100424e-1 5.147755725823e-1 3.839018892032e-1 8.217609231795e-1 4.034492679250e-1 4.323826205770e-1 2.410787076267e-1 5.206172540866e-1 9.305551904423e-2 3.557506931224e-2 1.153906485998e-2 5.900529755855e-2 7.344399829740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042539298801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753015966186e-1 5.246229129598e-1 3.772992368241e-1 8.065956594554e-1 4.061821107672e-1 5.324594422247e-1 2.051695134473e-1 4.501700590807e-1 6.109394189403e-2 6.061598600256e-2 9.957475337475e-3 3.366017923186e-2 9.941118495753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073752806032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.392628216576e-1 5.501068405362e-1 3.983563225558e-1 7.349442643752e-1 4.170961897912e-1 4.673790952909e-1 2.419425448110e-1 5.407481911550e-1 1.026359853609e-1 4.247105787787e-2 1.192218983829e-2 6.195702849945e-2 6.493027428288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082351277822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.442207555831e-1 5.487013491101e-1 4.172448453666e-1 7.626883420572e-1 4.012141232826e-1 4.911824125728e-1 2.352318423770e-1 5.333307527613e-1 8.110860222823e-2 4.074002521280e-2 7.889029421107e-3 5.383697572535e-2 6.496222212410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012890971097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741286429748e-1 5.313112219404e-1 3.919712127203e-1 8.054234914928e-1 3.850214986497e-1 4.743345955566e-1 1.927657934790e-1 5.289485906658e-1 7.313750016279e-2 3.823047574884e-2 7.381201521968e-3 4.713702185133e-2 6.309972433304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060968721786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.388560535803e-1 5.358764397731e-1 4.262323743879e-1 7.291151175920e-1 4.325397807345e-1 5.486825710094e-1 2.259337657986e-1 5.370111426361e-1 5.167798956807e-2 4.071115022438e-2 2.317969485444e-3 4.218904374370e-2 4.982532325233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060977964051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.519191618868e-1 5.430203227053e-1 4.180858053183e-1 7.559722977870e-1 4.150750372545e-1 4.927319561011e-1 2.195211906130e-1 5.300043584289e-1 7.432525078670e-2 3.899080739328e-2 7.125815649925e-3 5.339641421028e-2 6.080954591570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017692151357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752695665740e-1 5.303673678480e-1 3.761730759120e-1 8.113858839137e-1 4.143106208473e-1 5.522667219969e-1 1.909797049802e-1 4.459636722153e-1 5.455345121565e-2 5.174228223242e-2 7.170228096994e-3 3.039636557626e-2 7.711320994830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014594801253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591047746961e-1 5.262983507336e-1 4.343728392130e-1 7.642577010455e-1 4.154189479361e-1 5.313316775830e-1 1.947576489977e-1 5.150279690029e-1 4.991097502612e-2 4.193796909209e-2 1.990444782392e-3 3.374682370325e-2 4.643867944106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021800723512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547792857925e-1 5.301875832964e-1 4.231912642189e-1 7.438689012909e-1 4.381150246064e-1 5.267417519734e-1 1.952333227942e-1 5.283302746357e-1 4.775061380248e-2 4.164666630377e-2 1.924967235547e-3 4.108407984041e-2 4.894698772142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.074285890994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354341550115e-1 5.369500945125e-1 4.307823126269e-1 7.286174288896e-1 4.263604425455e-1 5.411263867097e-1 2.363937378969e-1 5.471292272442e-1 5.253374489889e-2 4.749662554123e-2 2.257925601879e-3 3.907091087428e-2 5.013289864069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016645526430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.622343105039e-1 5.187725924562e-1 4.319892426958e-1 7.901723639565e-1 4.179642239248e-1 5.314616194510e-1 1.924546946252e-1 5.009690643343e-1 5.016320698883e-2 4.069890099370e-2 2.014932381098e-3 3.397309751929e-2 4.377727659977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973917331521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.530657989755e-1 5.473358496576e-1 3.958437939609e-1 7.484883574652e-1 4.164136248271e-1 5.508419238571e-1 1.951837461791e-1 4.607886928938e-1 5.207959355513e-2 5.873267580745e-2 7.882049622507e-3 3.157821520833e-2 5.568300951143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031126156118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.093068047944e-1 5.756761267956e-1 3.974942034810e-1 6.672242416361e-1 4.136702886701e-1 4.917304785790e-1 2.554599543039e-1 5.410601057516e-1 7.411515061531e-2 5.307202251414e-2 2.428236516684e-2 6.736407550607e-2 6.067033830366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007352720095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747902306595e-1 5.293670021910e-1 3.830667020688e-1 7.984734893872e-1 4.256827677713e-1 5.222424180319e-1 1.917473410653e-1 4.546917485020e-1 4.903737078566e-2 5.763931848364e-2 1.059642991090e-2 3.120530622674e-2 7.881259501095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988775724386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604188812272e-1 5.427685036143e-1 4.017206922065e-1 7.400072876798e-1 4.057459102639e-1 4.725758797140e-1 1.991214718919e-1 5.222436243596e-1 7.525622664374e-2 4.435233964266e-2 1.133245792801e-2 5.411708516010e-2 5.911536405422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055081193476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.430252942419e-1 5.447138009165e-1 4.158836861220e-1 7.483225265018e-1 3.834337449630e-1 4.898983773746e-1 2.426605999586e-1 5.247346632856e-1 8.357974424616e-2 4.067336212878e-2 1.458169285038e-2 5.715036119330e-2 6.642333969341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020936775422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604141127836e-1 5.342149654949e-1 3.846452797317e-1 7.785920917795e-1 4.262562774613e-1 5.312747390116e-1 2.156907016473e-1 4.411225656258e-1 5.597085980369e-2 6.791202905782e-2 1.373301559640e-2 2.999027591920e-2 8.111986150934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033082360748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.526256066433e-1 5.258212827208e-1 4.153577837901e-1 7.691858096465e-1 4.375367484967e-1 5.185197316398e-1 2.048206475459e-1 5.323739178429e-1 4.674070633448e-2 3.662389386418e-2 1.920614798232e-3 4.107770470413e-2 5.047791272095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011461120386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712739139839e-1 5.342851554692e-1 4.248149790158e-1 7.783026390175e-1 4.006518242377e-1 4.563205222505e-1 1.960855806676e-1 5.173190700605e-1 7.067090132756e-2 3.632350816892e-2 1.076017573054e-2 5.528465740564e-2 5.936819305105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035265117032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.383180343382e-1 5.457072325834e-1 4.241507781106e-1 7.283721550047e-1 4.211866252039e-1 4.769875455272e-1 2.296287305245e-1 5.150882423828e-1 7.455351371085e-2 3.799048649824e-2 1.207919396163e-2 6.558205522149e-2 6.562052396499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051817571833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.407995460766e-1 5.441114198720e-1 4.211332324494e-1 7.466955595437e-1 4.320346738904e-1 4.951657817619e-1 2.218372614064e-1 5.354990447903e-1 6.315126959523e-2 3.800422590489e-2 6.744852006639e-3 5.063552885203e-2 5.600517568373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064100699546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347152110468e-1 5.398319409351e-1 4.323790204963e-1 7.119640591400e-1 4.280976022843e-1 5.498100265440e-1 2.294855054157e-1 5.455608182456e-1 5.274290439101e-2 4.710336918845e-2 2.120270298787e-3 4.005649715939e-2 5.023347440011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009916671979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.605876870145e-1 5.209945221922e-1 4.296854323728e-1 7.841724885419e-1 4.193050508881e-1 5.361417824840e-1 1.898844438865e-1 5.018700841219e-1 5.081043627768e-2 3.705812236625e-2 1.894512962457e-3 3.345412635097e-2 4.405798251955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980337375411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738786186002e-1 5.371284993930e-1 4.090823729820e-1 7.554095798438e-1 4.283921061310e-1 5.419720861522e-1 1.740482599887e-1 4.608306180184e-1 4.956085600753e-2 5.101786597643e-2 6.051421842012e-3 3.326334695045e-2 5.970174352551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042035414040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.326403170345e-1 5.478426783810e-1 4.163207404961e-1 7.288816617219e-1 4.300749669308e-1 4.845711011866e-1 2.275312161312e-1 5.446910056032e-1 6.735636369538e-2 4.492295821808e-2 8.669787353305e-3 5.272680049027e-2 5.580581679766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006275661822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678547080330e-1 5.381089394743e-1 3.945538606919e-1 7.629034650921e-1 4.290523779271e-1 5.300042156832e-1 1.929369274475e-1 4.563354115127e-1 5.200279117830e-2 5.979852608958e-2 1.089910051263e-2 3.334857001477e-2 7.847676816459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986309837619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768479580713e-1 5.356628681814e-1 4.081476575547e-1 7.767633489362e-1 4.007658562059e-1 4.752082089761e-1 1.848216349320e-1 5.089573019733e-1 6.909552918676e-2 3.765480905235e-2 9.398674778359e-3 4.623553506180e-2 5.675045470829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042973920523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415361803426e-1 5.426196348917e-1 4.251073281802e-1 7.434973739144e-1 4.245204240336e-1 4.779853957788e-1 2.237719398343e-1 5.254799934330e-1 6.920199847945e-2 3.869930194180e-2 9.341599195035e-3 5.905851193218e-2 6.215423856565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007482477903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611275007819e-1 5.377813570820e-1 3.894518678565e-1 7.709439286211e-1 4.208698002741e-1 5.291353505813e-1 2.065917245641e-1 4.471452490286e-1 5.454977612548e-2 6.656604529614e-2 1.286866586966e-2 3.060394382886e-2 7.984726799366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031440040115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.528379436106e-1 5.233541540717e-1 4.040857874313e-1 7.934395803499e-1 4.286650221681e-1 5.140197871883e-1 2.084399142449e-1 5.318002672812e-1 4.592425802301e-2 3.606809325326e-2 1.891666744833e-3 4.060463796099e-2 5.030892778671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008029064962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627675405795e-1 5.389249069984e-1 4.050667791959e-1 7.600156699775e-1 3.985683703729e-1 4.530941320153e-1 2.098936490900e-1 5.238964135955e-1 7.779151765343e-2 4.204882048100e-2 1.403372369807e-2 6.061919555472e-2 6.130834575009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062378856829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.299578879346e-1 5.439038737865e-1 4.119238863786e-1 7.372753343449e-1 4.133763021338e-1 4.757634966597e-1 2.541753363621e-1 5.268061909247e-1 8.045636191789e-2 4.058717139197e-2 1.525195277290e-2 6.676699699849e-2 6.613406522322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040870586796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.210216025899e-1 5.616108174454e-1 4.034652092184e-1 7.088340869934e-1 4.228574679605e-1 4.866449373132e-1 2.429693766826e-1 5.444116879258e-1 7.276465113335e-2 4.792548971876e-2 1.099879181089e-2 5.951404293126e-2 5.785242507252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077899822422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341518634692e-1 5.411826843640e-1 4.335754553638e-1 7.221702518205e-1 4.234133139102e-1 5.445858729378e-1 2.379806471624e-1 5.448123019287e-1 5.605711950281e-2 4.766133470220e-2 2.315044184272e-3 3.917708089404e-2 5.081685218192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013715551754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.562611000977e-1 5.227608291854e-1 4.298595174222e-1 7.778344877988e-1 4.201619654442e-1 5.389428934387e-1 1.938405655196e-1 5.028939097373e-1 5.054595244725e-2 3.971237411615e-2 1.964115653777e-3 3.536413042017e-2 4.357371047268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982924795713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700513636339e-1 5.367626055834e-1 4.050556983446e-1 7.615587813372e-1 4.294871799291e-1 5.422593955733e-1 1.782480221647e-1 4.575889262629e-1 4.965407832100e-2 5.320554803556e-2 6.301077758026e-3 3.391663511938e-2 5.883548365011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060544678421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.529097808454e-1 5.344015926073e-1 4.283705663007e-1 7.703758425580e-1 4.290269157073e-1 4.916416318447e-1 2.139166590890e-1 5.336903617789e-1 5.969021505673e-2 3.693934537395e-2 5.962792690165e-3 4.947807752357e-2 5.414089704515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001243279101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682563537574e-1 5.385488964033e-1 3.891192260181e-1 7.467175090275e-1 4.321293983742e-1 5.321682539621e-1 1.934216030361e-1 4.641622090132e-1 5.197406429528e-2 5.904497716338e-2 1.151997044331e-2 3.279136978783e-2 8.138944781910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988071680319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707589512281e-1 5.411131679946e-1 3.971128033614e-1 7.519517906875e-1 3.935031222807e-1 4.757109682565e-1 2.013572851350e-1 5.156110565737e-1 7.791462263549e-2 3.793111492790e-2 1.283638627204e-2 5.359812584192e-2 5.867228512459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033797003275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.383673130456e-1 5.461627640241e-1 4.181103206280e-1 7.280607450790e-1 4.200925853796e-1 4.730751928525e-1 2.295232052360e-1 5.172131168818e-1 7.804345744896e-2 4.330661303087e-2 1.288691285680e-2 6.307005338271e-2 6.588472342944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012487098028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647091022464e-1 5.360828876990e-1 3.927865867575e-1 7.621648273089e-1 4.253610695927e-1 5.296820252364e-1 2.099253357848e-1 4.487868063459e-1 5.635999544745e-2 6.505112153361e-2 1.296982490851e-2 2.878903195523e-2 7.981848321171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039638335967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563399373737e-1 5.218157173930e-1 4.172072683085e-1 7.880082143278e-1 4.388823910697e-1 5.198820307015e-1 1.990519728610e-1 5.257902836035e-1 4.725451737539e-2 3.533205710156e-2 1.803216316995e-3 3.924445141791e-2 4.902627811639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008637513666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718917138634e-1 5.368587165392e-1 4.275886572677e-1 7.656778058332e-1 3.995066585403e-1 4.596293051706e-1 1.919777163701e-1 5.193863364017e-1 7.282127241050e-2 3.615452060626e-2 1.072140758278e-2 5.658315799462e-2 5.984024508537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019723082095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453419951926e-1 5.433960866262e-1 4.321972825797e-1 7.364109050415e-1 4.130781279785e-1 4.775403205624e-1 2.169537027898e-1 5.120233831674e-1 7.141059557907e-2 3.870366821526e-2 1.126315523967e-2 5.782728717017e-2 6.357657195290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049268539115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.540138375009e-1 5.352187169025e-1 4.305900735062e-1 7.463701813636e-1 4.378052831060e-1 5.048415809089e-1 2.116794816454e-1 5.317875636096e-1 5.456898607563e-2 3.758530124785e-2 4.459147690065e-3 4.797155514581e-2 5.237683041271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993419658301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.348105357872e-1 5.648951607812e-1 4.193004413294e-1 6.822864948193e-1 4.190710025312e-1 4.604121326351e-1 2.219293290639e-1 5.218785662802e-1 6.766496743351e-2 4.585829648484e-2 2.724430700956e-2 6.810659588314e-2 5.996182826287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975437151050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478572626999e-1 5.575005107521e-1 4.077134284217e-1 7.097562415801e-1 4.372448427611e-1 5.349984012877e-1 1.911474818341e-1 4.652577896644e-1 5.191486237726e-2 6.561086460885e-2 1.130348410280e-2 3.234094495907e-2 6.279103600079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045373050051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614638321770e-1 5.166430470358e-1 4.517571738090e-1 7.908234459242e-1 4.309285133007e-1 5.181925656034e-1 1.929918613999e-1 5.117726521210e-1 5.007397256280e-2 3.658856936234e-2 1.861490548030e-3 3.584540105754e-2 4.643052514916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002383290971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783972507691e-1 5.120444760129e-1 4.306272583000e-1 8.119222460157e-1 4.320856154470e-1 4.898959053298e-1 1.715617475754e-1 5.108681124617e-1 4.425246310623e-2 3.628875015155e-2 1.735233600684e-3 3.534653899437e-2 4.735769320628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040364281854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538449171786e-1 5.225535831873e-1 4.416499886439e-1 7.646236372780e-1 4.255124434769e-1 5.330567217148e-1 2.050541759229e-1 5.110143642040e-1 5.001529022330e-2 4.510270399217e-2 1.877467244263e-3 3.990294292347e-2 4.615604586471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043901345428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546023759393e-1 5.184601076570e-1 4.229134964518e-1 7.953683458985e-1 4.345512363287e-1 5.188524767214e-1 2.044297966022e-1 5.225242218870e-1 4.882596744623e-2 3.740556271579e-2 2.158192459498e-3 3.506904118283e-2 4.874052413722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992594090182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741087734363e-1 5.185028145247e-1 4.301320813394e-1 7.811900741676e-1 4.391148884929e-1 5.068786982311e-1 1.711798950734e-1 5.029914712885e-1 4.699602570517e-2 4.041969093294e-2 1.684453202419e-3 3.397045918272e-2 4.542476460522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056378298138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.408623417953e-1 5.338707408744e-1 4.479877390883e-1 7.235785908777e-1 4.187342081298e-1 5.385349142788e-1 2.272895234151e-1 5.383123768039e-1 5.321569737494e-2 4.832448583039e-2 1.919176008877e-3 3.422461323429e-2 4.952389042604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972004299894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533391066638e-1 5.523811713943e-1 4.270643244178e-1 7.164044716001e-1 4.006159316087e-1 4.891265069662e-1 1.980733529857e-1 4.933219676578e-1 6.458435935030e-2 3.628507869875e-2 1.293114756577e-2 6.574927633587e-2 6.212760464927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045592668354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591468945969e-1 5.173912792516e-1 4.204113254569e-1 7.963681567475e-1 4.371268859541e-1 5.201978253365e-1 2.021821956836e-1 5.226014408171e-1 4.789017078676e-2 3.527659858580e-2 1.900057972500e-3 3.618932821739e-2 4.891050894677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980636653681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810313758645e-1 5.172589035023e-1 4.258810118082e-1 7.771073184163e-1 4.290411675893e-1 5.075458954263e-1 1.679428771628e-1 5.090420415567e-1 4.639491401105e-2 3.866867612929e-2 1.780583848004e-3 3.272172800496e-2 4.622016036174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996855790098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771459565260e-1 5.164199227365e-1 4.299393367828e-1 7.862318504022e-1 4.372606759018e-1 5.006674638573e-1 1.714058517522e-1 5.110285855643e-1 4.540762828006e-2 3.530682447199e-2 1.751412117185e-3 3.724094288011e-2 4.704933882551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987794409483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533768057893e-1 5.466363218321e-1 4.298828441046e-1 7.249009693562e-1 3.934811680517e-1 4.939199369654e-1 2.139493072965e-1 4.733131667128e-1 7.077820817052e-2 3.933711662504e-2 1.950166472809e-2 6.518125126577e-2 6.353564858452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008359441262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.486457305972e-1 5.478723723363e-1 4.173622462949e-1 7.087497859237e-1 4.501151312685e-1 5.039084699534e-1 2.176798685169e-1 4.504382791338e-1 5.777799426163e-2 8.024811200770e-2 2.187949033961e-2 2.936045483604e-2 7.432150579241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066126477639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.465947897337e-1 5.215326866082e-1 4.462594645987e-1 7.788631539740e-1 4.241189531259e-1 5.284763387747e-1 2.172376195893e-1 5.257177885298e-1 5.201016873890e-2 3.604625754258e-2 2.054040082734e-3 3.888521845353e-2 4.832999788659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995981318693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765520283791e-1 5.144853058236e-1 4.283497290225e-1 7.992987836892e-1 4.314932515237e-1 4.914978880272e-1 1.728092190389e-1 5.143458251821e-1 4.434047438195e-2 3.557064679722e-2 1.810992449584e-3 3.810032345466e-2 4.732685092307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033155811990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.548332203228e-1 5.215980226301e-1 4.387559623021e-1 7.699783525916e-1 4.183549288220e-1 5.372306092667e-1 2.035109205009e-1 5.084131077531e-1 5.053106497384e-2 4.446824523458e-2 1.792085906928e-3 3.789685849574e-2 4.579243318921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044625071796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.528035135884e-1 5.223285098044e-1 4.128091021934e-1 7.819294856380e-1 4.476118404849e-1 5.329289430739e-1 2.044073714952e-1 5.135466774216e-1 4.901210374436e-2 3.886775270282e-2 1.896224999866e-3 3.691636686438e-2 4.956717978490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995329249713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723338250646e-1 5.177347709475e-1 4.297513037510e-1 7.865035396132e-1 4.381054300376e-1 5.069657533352e-1 1.731907720642e-1 5.039677642313e-1 4.671503210767e-2 3.883838058301e-2 1.713203778620e-3 3.400747392435e-2 4.550200027487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058226304473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.394788460313e-1 5.343401457860e-1 4.493523196275e-1 7.197285010693e-1 4.202087811008e-1 5.389178780948e-1 2.289773657725e-1 5.370001685035e-1 5.362280992430e-2 5.060152694246e-2 1.837322047145e-3 3.512762232615e-2 4.903301724771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994481526000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.495836454570e-1 5.485170033325e-1 4.241218994136e-1 7.186356498442e-1 4.007047343496e-1 4.885596184752e-1 2.223409893020e-1 4.790860099745e-1 7.081820309800e-2 4.044782910079e-2 2.218298336889e-2 6.673890553591e-2 6.274405474766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042380543909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.560643979505e-1 5.215978697832e-1 4.193045875000e-1 7.784654535080e-1 4.380548209922e-1 5.274631429736e-1 2.050109188261e-1 5.199057299578e-1 4.939850652020e-2 3.898442760587e-2 2.051350831712e-3 3.672015305269e-2 4.935918440680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985506306245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798476196036e-1 5.158358326831e-1 4.238601168824e-1 7.881117582338e-1 4.286105115035e-1 5.070761357690e-1 1.703735479272e-1 5.069013839430e-1 4.639967844166e-2 3.775511305471e-2 1.826728431645e-3 3.307603539864e-2 4.583184437255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002382940845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741695851825e-1 5.169059965557e-1 4.340549842687e-1 7.872496317902e-1 4.394138984478e-1 4.991927802770e-1 1.725637220538e-1 5.113767841146e-1 4.559349533335e-2 3.489445636360e-2 1.745403459153e-3 3.820711449361e-2 4.701508850532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971542839295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.543392650485e-1 5.523991562293e-1 4.326027142098e-1 7.187549898383e-1 3.981694122215e-1 4.854185436706e-1 1.909639306263e-1 5.144315326294e-1 6.075353600368e-2 3.715114189857e-2 9.988047169223e-3 5.818762250236e-2 5.838294724703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001163332729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.492113869067e-1 5.513206899521e-1 4.083355055377e-1 7.047700125540e-1 4.387111771748e-1 5.127554321466e-1 2.138340553438e-1 4.609076980115e-1 5.595817095882e-2 7.799837441484e-2 2.040517005441e-2 3.079604504962e-2 7.615961462386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056931882292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.541087807436e-1 5.196835688394e-1 4.440154102336e-1 7.907845256121e-1 4.267623829194e-1 5.197610175238e-1 2.066722673064e-1 5.219526427481e-1 5.005797660078e-2 3.511078339507e-2 2.006043439648e-3 3.761200801227e-2 4.840447491833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992691550270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757685416256e-1 5.166938422118e-1 4.297421970129e-1 7.874056685282e-1 4.320507295764e-1 4.931243643067e-1 1.723160292787e-1 5.159987607512e-1 4.434302416719e-2 3.519019524952e-2 1.812235214519e-3 4.019125712246e-2 4.805470522492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036082548036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.556448259234e-1 5.228202659365e-1 4.443349921759e-1 7.665943853188e-1 4.187813113306e-1 5.324884755669e-1 2.027294795108e-1 5.163790769366e-1 5.144185038396e-2 4.030746312344e-2 1.854440200523e-3 3.604860141911e-2 4.665738020994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034174839452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.545304816612e-1 5.223123156683e-1 4.196885683561e-1 7.736176634570e-1 4.461912600688e-1 5.251889976515e-1 1.977494221061e-1 5.220395495341e-1 4.716830525607e-2 3.820206081819e-2 1.741029669898e-3 3.672292450728e-2 4.902226069736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999619879959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741969537975e-1 5.145703310320e-1 4.291129542179e-1 8.062764747446e-1 4.390596950033e-1 5.023752768085e-1 1.708561166840e-1 5.004311193132e-1 4.628455656894e-2 3.644238760010e-2 1.682517871594e-3 3.298895813193e-2 4.534253818492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069812125748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.323478929867e-1 5.353998882631e-1 4.586509169089e-1 7.014542155930e-1 4.142638709002e-1 5.403815077035e-1 2.432714648946e-1 5.465573928928e-1 5.556308203833e-2 5.044234274552e-2 1.881454704774e-3 3.959015686158e-2 5.000793925475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992303386903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736772331435e-1 5.345214036219e-1 4.364951435786e-1 7.622782813511e-1 4.186401654011e-1 4.817667002760e-1 1.758719208081e-1 5.203737358985e-1 5.257265073818e-2 3.533918587537e-2 4.797401362587e-3 4.524666680438e-2 5.072289804324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013137993056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632786962503e-1 5.217955383104e-1 4.291689524485e-1 7.709450911813e-1 4.405806671744e-1 5.118488642465e-1 1.830367390387e-1 5.215558893069e-1 4.681724735443e-2 3.589872381520e-2 1.739281292483e-3 3.826085468904e-2 4.821144794784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982022409424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847890076965e-1 5.124128558715e-1 4.134578988824e-1 8.041043547767e-1 4.263033248842e-1 5.073362337086e-1 1.695822478910e-1 5.039774056403e-1 4.627426822069e-2 3.458062350223e-2 1.648454853049e-3 3.189564466615e-2 4.566008883035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999310750855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769857106293e-1 5.178462334007e-1 4.315205712749e-1 7.807814544018e-1 4.394583366267e-1 5.018530278683e-1 1.700186967473e-1 5.143337832249e-1 4.515859342016e-2 3.409720875401e-2 1.629588961030e-3 3.772680670404e-2 4.790073884197e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956501570304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.321129314811e0 3.465695378017e-1 1.045835368911e0 1.787584255303e0 1.148061962579e0 1.734350524121e-1 -9.837580124256e-2 1.433500987394e-1 2.337161500950e-2 1.424883568910e-2 1.414311102849e-2 1.415360579082e-2 2.299461347132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.900817960135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.323745961317e0 3.511583520001e-1 9.745802009721e-1 1.842802432901e0 9.511010597060e-1 2.014328475578e-1 -8.339017784708e-2 2.356425362797e-1 3.001048952338e-2 1.530574176469e-2 1.561039056708e-2 1.548093712550e-2 2.733718826756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.901915366856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.322465852376e0 3.532222051615e-1 9.705135193094e-1 1.832246033205e0 9.803711547379e-1 2.035667554561e-1 -8.269134308773e-2 2.199962093009e-1 2.882371086001e-2 1.526931523499e-2 1.577215227193e-2 1.496684521054e-2 2.739295681972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.737757349823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.283449454408e0 4.089453595400e-1 7.368236793636e-1 1.785797841594e0 7.170373646141e-1 3.302905047154e-1 3.224939608119e-3 3.409211541393e-1 3.619517636973e-2 1.978206107016e-2 1.790707000850e-2 1.939087427593e-2 3.799187011603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.757932744816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.289280030798e0 4.012747840870e-1 7.745031801847e-1 1.788359096125e0 7.421464165813e-1 3.215259868052e-1 -6.825742673286e-3 3.199152980479e-1 3.536418415435e-2 1.915796119798e-2 1.739569851781e-2 1.883145088515e-2 3.700440010462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.760297966767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.304732157887e0 3.924082489290e-1 7.286484497860e-1 1.799989650951e0 7.691333301594e-1 3.207808632288e-1 -1.042728702065e-2 3.275536813683e-1 3.585450207007e-2 1.950329079237e-2 1.711266173753e-2 1.936184704102e-2 3.564656983787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.456962076936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.032236507932e0 5.739380027840e-1 4.187278441739e-1 1.573410924441e0 4.404728180835e-1 5.679371603774e-1 1.339544907258e-1 5.414179609065e-1 4.868660374807e-2 3.021222809195e-2 1.566204537807e-2 2.880112096968e-2 5.150436932357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.442851079196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.025626448136e0 5.793107194452e-1 4.299929935433e-1 1.560455927735e0 3.957755244668e-1 5.575014796304e-1 1.340758581228e-1 5.856599987523e-1 4.993275414115e-2 2.958074306469e-2 1.565639043970e-2 2.894710764391e-2 5.033513407346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.473186118962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.046209446703e0 5.637970335103e-1 4.529096614220e-1 1.564436938333e0 4.450491949087e-1 5.720734599726e-1 1.291304667101e-1 5.278101094814e-1 4.799225748889e-2 2.929487559170e-2 1.526594588281e-2 2.780718933869e-2 5.140953961877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.437906994828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.045197096497e0 5.731632053641e-1 3.989472588993e-1 1.572186425680e0 3.911967202479e-1 5.585304452212e-1 1.291496622144e-1 5.953501120823e-1 5.012555641275e-2 2.980094024657e-2 1.551243232697e-2 2.889514874453e-2 4.985199089072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.438880391317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.038097801659e0 5.762826775703e-1 4.133682087910e-1 1.568696840989e0 3.866524539847e-1 5.657173439402e-1 1.339521197160e-1 5.809232006244e-1 4.971508015478e-2 2.993724298527e-2 1.544508153277e-2 2.926028796876e-2 5.083205140134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.542581186170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.089326082264e0 5.266399846047e-1 5.174501390225e-1 1.616070189239e0 5.364338483637e-1 4.753369707862e-1 9.865169623448e-2 5.196338972145e-1 4.830740591012e-2 2.689885509668e-2 1.553718666855e-2 2.611278309785e-2 4.618214766850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.573014758903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.093723872412e0 5.143818950342e-1 6.121807034784e-1 1.602973210330e0 5.418711060314e-1 4.223014046124e-1 9.289050052739e-2 5.361839416043e-1 4.721158024919e-2 2.396491441568e-2 1.486192932409e-2 2.464912835209e-2 4.582057253175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.529080101502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.059620697522e0 5.411714917711e-1 5.759756959984e-1 1.588745888140e0 4.757854014909e-1 4.581044639877e-1 1.079778329445e-1 5.588798320129e-1 4.896426335306e-2 2.610122891904e-2 1.548304215277e-2 2.615626461499e-2 4.611399859473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.460388993018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.042781388524e0 5.703241433329e-1 4.739889718829e-1 1.579409567930e0 3.855612642494e-1 5.283955737263e-1 1.280703168195e-1 5.796831111753e-1 5.003620201437e-2 2.961031676896e-2 1.578997119085e-2 2.845893038908e-2 4.827923501516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.492908842853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.077627732254e0 5.502121417350e-1 4.650094123369e-1 1.595568354283e0 4.535805152672e-1 5.191729884985e-1 1.241101638652e-1 5.372134177049e-1 4.975821299693e-2 2.783176222402e-2 1.576470316304e-2 2.802908098445e-2 4.903035753988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.483994093849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.076174606605e0 5.525435978442e-1 4.622909254099e-1 1.588685562993e0 4.353195841207e-1 5.191361472761e-1 1.238673528215e-1 5.558616734262e-1 5.055853777312e-2 2.772373048956e-2 1.582762704744e-2 2.838429368525e-2 4.762045435755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.538793228556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.089555955658e0 5.268944383087e-1 5.335276589589e-1 1.604416580888e0 5.150455850523e-1 4.720769384769e-1 1.036817549392e-1 5.306795609509e-1 4.869011853470e-2 2.555364868006e-2 1.544552110217e-2 2.571208420637e-2 4.751338279966e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.654317576983e-2" y3="-3.242161838902e-2" z3="-1.211661219434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.250076896751e0" y3="6.647562229896e-1" z3="-1.696850243009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.087455127748e0" y3="1.918232317757e0" z3="5.855557166240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.360643640138e-2" y3="2.811390983885e0" z3="3.201967084354e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517737814341e0" y3="-1.640225293330e-1" z3="4.877349013112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.050957346560e0" y3="6.544133409806e-1" z3="5.498535842424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.176211035045e0" y3="2.184402695605e0" z3="3.217074664736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466438322551e0" y3="2.950608087909e0" z3="1.683278300120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929654419276e0" y3="-2.059122536655e-2" z3="-1.244742536155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.811557988546e0" y3="6.512502917218e-1" z3="2.739264070541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733932861231e0" y3="2.135146202466e0" z3="4.167427516349e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.754937177899e0" y3="2.872706395278e0" z3="4.517712318238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.349602234132e0" y3="-2.470881869683e-2" z3="-7.113494825968e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126721337842e0" y3="6.693256687207e-1" z3="-1.910329349837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.229541761403e0" y3="1.930739902095e0" z3="6.058072573342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459159578512e0" y3="2.817165378030e0" z3="3.490942219731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878004614383e0" y3="-1.672989782228e-1" z3="4.765594932186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.432657454028e0" y3="6.674071750869e-1" z3="4.627109554858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540674737089e0" y3="2.173225293372e0" z3="2.538346113160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830132840155e0" y3="2.950627303855e0" z3="1.575815587877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230476582032e1" y3="-1.905707278960e-2" z3="-2.657166977643e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.118722651641e1" y3="6.472907672672e-1" z3="3.253316753517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110205614240e1" y3="2.152790783541e0" z3="1.090335546901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216708032851e1" y3="2.818207147659e0" z3="3.714452265782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471815128661e1" y3="-3.151652220180e-2" z3="-1.342221703805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350748417160e1" y3="6.852650980980e-1" z3="-1.317817178430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352484251177e1" y3="1.968926332072e0" z3="4.655873615074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481306927833e1" y3="2.816398408063e0" z3="2.941927399732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729679535251e1" y3="-1.818368346943e-1" z3="5.710402878567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.577501569843e1" y3="7.054887685477e-1" z3="5.320595094100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590718220868e1" y3="2.187365496694e0" z3="2.876115838210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719496645587e1" y3="2.940879113091e0" z3="1.591806517717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967098852772e1" y3="-2.208614931260e-2" z3="-1.840307352101e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.857210726780e1" y3="6.492140693751e-1" z3="3.494883263958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847082080898e1" y3="2.123377990385e0" z3="2.301275240858e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.945517177038e1" y3="2.907975900283e0" z3="4.781360558443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.005335517188e-2" y3="4.309419849787e0" z3="1.133238523237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228700049118e0" y3="5.035350971561e0" z3="1.071980674752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210280083849e0" y3="6.375903024076e0" z3="-1.880662730294e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.135675745729e-3" y3="7.069687474010e0" z3="-7.864388224387e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447492219176e0" y3="4.266548527232e0" z3="-7.328289362519e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234990252685e0" y3="4.968357698906e0" z3="8.668414813810e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.205726389505e0" y3="6.366637291777e0" z3="-1.792761091875e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.334205600360e0" y3="7.019408377328e0" z3="2.558213159927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.806473856242e0" y3="4.351044853575e0" z3="2.936486929057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.660179354048e0" y3="4.950576419072e0" z3="-6.575694312418e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.666198344814e0" y3="6.248089625363e0" z3="2.791087814468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.038579765216e0" y3="7.015644996759e0" z3="3.310730345913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.451507870752e0" y3="4.317637995482e0" z3="1.516009459654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136431599961e0" y3="5.044491358950e0" z3="1.245321078630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164022507990e0" y3="6.375567017382e0" z3="-2.326772548015e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367633841519e0" y3="7.071236676508e0" z3="-7.979712493693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819015952174e0" y3="4.265063515593e0" z3="-1.528301307200e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607424988451e0" y3="4.969388343241e0" z3="9.406001287328e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.569564980725e0" y3="6.364927828951e0" z3="-5.523667959034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.700862457164e0" y3="6.991833087689e0" z3="3.305402263055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217604652267e1" y3="4.337546460788e0" z3="2.582892856182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102533543241e1" y3="4.950737556712e0" z3="-4.844244153777e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107403179514e1" y3="6.252809421355e0" z3="2.523484473890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237896985282e1" y3="7.024468470887e0" z3="1.841229386101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484076785200e1" y3="4.326472659676e0" z3="2.230517693726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350368395949e1" y3="5.070425993117e0" z3="1.947380951114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352919414586e1" y3="6.388189438661e0" z3="-1.579446081949e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473913229322e1" y3="7.074873485330e0" z3="-2.823310832775e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718668968213e1" y3="4.258705597787e0" z3="-1.237209233817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598384744338e1" y3="4.969408031786e0" z3="-2.646975431367e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594208525272e1" y3="6.352606556632e0" z3="-1.822635602478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.701220177879e1" y3="7.062365077542e0" z3="5.781804350228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954322768274e1" y3="4.355984404398e0" z3="3.422927514328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838687835458e1" y3="4.947733728031e0" z3="-1.563029612174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850032639705e1" y3="6.221137813727e0" z3="5.558186199571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978459126329e1" y3="7.046797456443e0" z3="3.986088704512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.056454444328e-2" y3="8.363663441947e0" z3="3.037320905740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.308194223160e0" y3="9.189197736644e0" z3="1.948561265948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.334420063653e0" y3="1.069166583556e1" z3="1.777583841589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.363935068605e-2" y3="1.146781970609e1" z3="2.856079493117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.403535475562e0" y3="8.536432428997e0" z3="1.158537603491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.306414943302e0" y3="9.143679813239e0" z3="3.751484634101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.342982001246e0" y3="1.074077605949e1" z3="4.196231337522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485173052354e0" y3="1.133860116511e1" z3="-1.863069094793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.973857810293e0" y3="8.547397468783e0" z3="1.868085837276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678735112370e0" y3="9.353161370568e0" z3="2.464970145931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686359063570e0" y3="1.064838588766e1" z3="-5.052466230925e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.884745772022e0" y3="1.135746439249e1" z3="-6.393545554314e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387070302633e0" y3="8.360663093994e0" z3="3.241449704023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.059319150932e0" y3="9.173161463395e0" z3="3.159459986688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.018474503449e0" y3="1.073308170267e1" z3="3.422526493441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391604685783e0" y3="1.146843158931e1" z3="2.434126480708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.735803188753e0" y3="8.559622302794e0" z3="2.963562933716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662348592867e0" y3="9.201098927235e0" z3="1.307026623637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.691598627030e0" y3="1.070224345207e1" z3="1.607067156129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843704127100e0" y3="1.133681974637e1" z3="-4.531110002525e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233235930410e1" y3="8.536955379382e0" z3="9.733677387112e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107265742585e1" y3="9.360266599814e0" z3="2.903553233391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105272310837e1" y3="1.065225573517e1" z3="-7.451421872179e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224222583069e1" y3="1.135940893380e1" z3="-1.307441900687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476212837940e1" y3="8.363678335707e0" z3="2.934525344080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344361006744e1" y3="9.120118016735e0" z3="3.254581590621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336954729388e1" y3="1.076691599479e1" z3="4.856466695123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478155441408e1" y3="1.148163506553e1" z3="3.318742442999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712093364934e1" y3="8.590790252843e0" z3="4.069387318491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600895161545e1" y3="9.193583764218e0" z3="8.939515126587e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606036951024e1" y3="1.069177148500e1" z3="1.385588566653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721103872086e1" y3="1.133164935780e1" z3="-7.625932496457e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970793937435e1" y3="8.540530896866e0" z3="1.491180597277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842802588785e1" y3="9.322278539527e0" z3="1.716648736083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842742506931e1" y3="1.064548804014e1" z3="-2.057420443083e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963378468500e1" y3="1.135349925058e1" z3="-3.058808680497e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.507884403090e-2" y3="1.277585131412e1" z3="-9.105175038559e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236496631218e0" y3="1.347334465822e1" z3="-2.154494759565e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257171821448e0" y3="1.479574431282e1" z3="5.587526801466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.909590452184e-3" y3="1.555263764908e1" z3="5.835129252878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446985262330e0" y3="1.266275904207e1" z3="4.843132016207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.139835953051e0" y3="1.341080843429e1" z3="5.479250621142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168202590718e0" y3="1.491478840945e1" z3="3.916487417983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453943523966e0" y3="1.571449957160e1" z3="6.867521755130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925647779934e0" y3="1.275367930741e1" z3="-5.872632998692e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.783409851106e0" y3="1.340334126820e1" z3="5.759236203483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.769129914773e0" y3="1.492951618423e1" z3="6.821508796534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.876751485307e0" y3="1.556590054338e1" z3="3.013357838541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.349698317001e0" y3="1.277659165275e1" z3="-4.893501081738e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138396093858e0" y3="1.347404034983e1" z3="2.832307964179e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139958163101e0" y3="1.481054207710e1" z3="2.345720258621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412918116212e0" y3="1.554025790745e1" z3="5.617779212996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809673565943e0" y3="1.265547572192e1" z3="5.689011889160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.515430873612e0" y3="1.341967921722e1" z3="4.186755783320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.520280721175e0" y3="1.492129630288e1" z3="5.493422998876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810379337345e0" y3="1.570677186901e1" z3="6.263292879481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230000627692e1" y3="1.275410821825e1" z3="-9.019165674841e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114428664332e1" y3="1.339663219200e1" z3="6.270075064233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111889441823e1" y3="1.493414877555e1" z3="6.638498875874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224785054991e1" y3="1.554040526438e1" z3="5.375458582676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471361621895e1" y3="1.277851241581e1" z3="-1.550251880509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350369835901e1" y3="1.347401851848e1" z3="-2.426744265351e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351237635357e1" y3="1.480714385241e1" z3="3.010553358453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477211333974e1" y3="1.557573345933e1" z3="2.675244778578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719630193950e1" y3="1.266535427983e1" z3="5.481801876363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588743073347e1" y3="1.341092039976e1" z3="5.343602405441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588068583928e1" y3="1.493258752472e1" z3="6.699956402334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719675226229e1" y3="1.571602064992e1" z3="6.148681011089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966520244142e1" y3="1.275002873657e1" z3="-8.943050412914e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851684462609e1" y3="1.341032936931e1" z3="5.679673331979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852008943639e1" y3="1.493437174292e1" z3="6.648540982937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962743345348e1" y3="1.558776769130e1" z3="2.094027398309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.125779760555e-2" y3="1.708052193999e1" z3="1.001493190791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.271050449406e0" y3="1.781564516811e1" z3="8.330142437938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232625023135e0" y3="1.915659230528e1" z3="-5.006405058447e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.384401037899e-3" y3="1.985081478964e1" z3="-2.161496555451e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448774113002e0" y3="1.703498923037e1" z3="-1.721029050388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254416372567e0" y3="1.774208551495e1" z3="-2.322650352585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214217180216e0" y3="1.913826932931e1" z3="-1.293360475364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447690747866e0" y3="1.981762214289e1" z3="-8.902681107065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.801536665749e0" y3="1.704440155152e1" z3="7.930847156096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.668582145862e0" y3="1.773881339159e1" z3="-7.884216573140e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689584274601e0" y3="1.914652022336e1" z3="-1.661832876969e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906551117142e0" y3="1.984896078721e1" z3="-5.690573899852e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.469678203350e0" y3="1.702897819885e1" z3="8.329191399821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.111892225270e0" y3="1.784331442936e1" z3="1.153135335327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144009129266e0" y3="1.917898497284e1" z3="-2.500727962749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369747719749e0" y3="1.984692011092e1" z3="-2.073663081359e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824875745190e0" y3="1.703340872061e1" z3="-1.467159603048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616832045502e0" y3="1.774719252280e1" z3="-1.986926451486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588071290575e0" y3="1.914112508648e1" z3="-3.070884289785e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814145455025e0" y3="1.981768243053e1" z3="-6.766924405257e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218559116706e1" y3="1.703571859335e1" z3="8.524012240206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102914990884e1" y3="1.774788814990e1" z3="-1.982183331662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106154518923e1" y3="1.914257575121e1" z3="-1.980350011419e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227765105434e1" y3="1.984877133879e1" z3="-2.334202136670e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483860063832e1" y3="1.705060142589e1" z3="7.201160278347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355262176828e1" y3="1.782242136260e1" z3="9.687149437685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350431738752e1" y3="1.917230830783e1" z3="-1.901426411365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474305391539e1" y3="1.984358552205e1" z3="-1.534544265311e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719207571981e1" y3="1.703378355686e1" z3="-1.558479706324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597851894678e1" y3="1.773496579200e1" z3="-4.578258857423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595525577505e1" y3="1.914413005899e1" z3="-2.335078396343e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717779869877e1" y3="1.980935428997e1" z3="-1.643901458488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958635340308e1" y3="1.705078665744e1" z3="3.748792617463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842258685775e1" y3="1.772958736563e1" z3="4.604606102354e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843247420807e1" y3="1.914780405240e1" z3="8.345803526947e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964363493246e1" y3="1.984731446116e1" z3="-2.633958976771e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.120088721724e-1" y3="1.636890917136e1" z3="-9.041517858117e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.209708854909e0" y3="1.654390468462e1" z3="-7.689569060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.337216093150e1" y3="1.651268742262e1" z3="-7.974038973957e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.445896722247e0" y3="1.423558684846e1" z3="-6.070193328802e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.912756171356e0" y3="1.421189180959e1" z3="-6.271689794929e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.716753499963e1" y3="1.421111762098e1" z3="-6.093854229921e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406473876783e-1" y3="9.906135308175e0" z3="-2.521169592813e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.277402414273e0" y3="9.854254858376e0" z3="-2.498435956084e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.457783723780e1" y3="9.932209206782e0" z3="-2.421952398767e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.719667021122e0" y3="7.803116255145e0" z3="-2.441375268616e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.097000862267e1" y3="7.845845097571e0" z3="-2.343395020295e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830763740702e1" y3="7.643021571232e0" z3="-3.181225841797e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.345647867200e0" y3="3.310878336225e0" z3="-3.162923228481e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.064716189578e0" y3="3.339902713175e0" z3="-3.091381160333e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350686318463e1" y3="3.429767089535e0" z3="-2.722762328848e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.352161628918e0" y3="1.331069397761e0" z3="-2.894198922325e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.750685390629e0" y3="1.327663330983e0" z3="-2.844687094389e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.707154413888e1" y3="1.258106824123e0" z3="-3.091388445755e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0265,-.0324,-.0121;-1.2501,.6648,-.017;-1.0875,1.9182,.0586;.0936,2.8114,.032;2.5177,-.164,.0488;1.051,.6544,.055;1.1762,2.1844,.0322;2.4664,2.9506,.0168;4.9297,-.0206,-.0012;3.8116,.6513,.0274;3.7339,2.1351,.0042;4.7549,2.8727,.0452;7.3496,-.0247,-.0071;6.1267,.6693,-.0191;6.2295,1.9307,.0606;7.4592,2.8172,.0349;9.878,-.1673,.0477;8.4327,.6674,.0463;8.5407,2.1732,.0254;9.8301,2.9506,.0158;12.3048,-.0191,-.0027;11.1872,.6473,.0325;11.1021,2.1528,.0109;12.1671,2.8182,.0371;14.7182,-.0315,-.0134;13.5075,.6853,-.0132;13.5248,1.9689,.0466;14.8131,2.8164,.0294;17.2968,-.1818,.0571;15.775,.7055,.0532;15.9072,2.1874,.0288;17.195,2.9409,.0159;19.671,-.0221,-.0018;18.5721,.6492,.0349;18.4708,2.1234,.0002;19.4552,2.908,.0478;.0701,4.3094,.0113;-1.2287,5.0354,.0107;-1.2103,6.3759,-.0019;.0021,7.0697,-.0079;2.4475,4.2665,-.0007;1.235,4.9684,.0009;1.2057,6.3666,-.0018;2.3342,7.0194,.0256;4.8065,4.351,.0294;3.6602,4.9506,-.0066;3.6662,6.2481,.0279;5.0386,7.0156,.0331;7.4515,4.3176,.0152;6.1364,5.0445,.0125;6.164,6.3756,-.0023;7.3676,7.0712,-.008;9.819,4.2651,-.0015;8.6074,4.9694,.0009;8.5696,6.3649,-.0055;9.7009,6.9918,.0331;12.176,4.3375,.0258;11.0253,4.9507,-.0048;11.074,6.2528,.0252;12.379,7.0245,.0184;14.8408,4.3265,.0223;13.5037,5.0704,.0195;13.5292,6.3882,-.0016;14.7391,7.0749,-.0028;17.1867,4.2587,-.0012;15.9838,4.9694,-.0026;15.9421,6.3526,-.0182;17.0122,7.0624,.0578;19.5432,4.356,.0342;18.3869,4.9477,-.0156;18.5003,6.2211,.0556;19.7846,7.0468,.0399;-.0306,8.3637,.0304;-1.3082,9.1892,.0195;-1.3344,10.6917,.0178;-.0336,11.4678,.0286;2.4035,8.5364,.0116;1.3064,9.1437,.0375;1.343,10.7408,.042;2.4852,11.3386,-.0186;4.9739,8.5474,.0187;3.6787,9.3532,.0246;3.6864,10.6484,-.0051;4.8847,11.3575,-.0064;7.3871,8.3607,.0324;6.0593,9.1732,.0316;6.0185,10.7331,.0342;7.3916,11.4684,.0243;9.7358,8.5596,.0296;8.6623,9.2011,.0131;8.6916,10.7022,.0161;9.8437,11.3368,-.0045;12.3324,8.537,.0097;11.0727,9.3603,.029;11.0527,10.6523,-.0075;12.2422,11.3594,-.0131;14.7621,8.3637,.0293;13.4436,9.1201,.0325;13.3695,10.7669,.0486;14.7816,11.4816,.0332;17.1209,8.5908,.0407;16.009,9.1936,.0089;16.0604,10.6918,.0139;17.211,11.3316,-.0076;19.7079,8.5405,.0149;18.428,9.3223,.0172;18.4274,10.6455,-.0021;19.6338,11.3535,-.0031;-.0151,12.7759,-.0091;-1.2365,13.4733,-.0022;-1.2572,14.7957,.0559;.0019,15.5526,.0584;2.447,12.6628,.0484;1.1398,13.4108,.0548;1.1682,14.9148,.0392;2.4539,15.7145,.0687;4.9256,12.7537,-.0059;3.7834,13.4033,.0576;3.7691,14.9295,.0682;4.8768,15.5659,.0301;7.3497,12.7766,-.0049;6.1384,13.474,.0003;6.14,14.8105,.0235;7.4129,15.5403,.0562;9.8097,12.6555,.0569;8.5154,13.4197,.0419;8.5203,14.9213,.0549;9.8104,15.7068,.0626;12.3,12.7541,-.009;11.1443,13.3966,.0627;11.1189,14.9341,.0664;12.2479,15.5404,.0538;14.7136,12.7785,-.0155;13.5037,13.474,-.0002;13.5124,14.8071,.0301;14.7721,15.5757,.0268;17.1963,12.6654,.0548;15.8874,13.4109,.0534;15.8807,14.9326,.067;17.1968,15.716,.0615;19.6652,12.75,-.0089;18.5168,13.4103,.0568;18.5201,14.9344,.0665;19.6274,15.5878,.0209;.0513,17.0805,.1001;-1.2711,17.8156,.0833;-1.2326,19.1566,-.005;.0024,19.8508,-.0002;2.4488,17.035,-.0172;1.2544,17.7421,-.0232;1.2142,19.1383,-.0013;2.4477,19.8176,-.0089;4.8015,17.0444,.0793;3.6686,17.7388,-.0079;3.6896,19.1465,-.0017;4.9066,19.849,-.0006;7.4697,17.029,.0833;6.1119,17.8433,.1153;6.144,19.179,-.025;7.3697,19.8469,-.0021;9.8249,17.0334,-.0147;8.6168,17.7472,-.0199;8.5881,19.1411,-.0031;9.8141,19.8177,-.0068;12.1856,17.0357,.0852;11.0291,17.7479,-.0198;11.0615,19.1426,-.002;12.2777,19.8488,-.0023;14.8386,17.0506,.072;13.5526,17.8224,.0969;13.5043,19.1723,-.019;14.7431,19.8436,-.0015;17.1921,17.0338,-.0156;15.9785,17.735,-.0046;15.9553,19.1441,-.0023;17.1778,19.8094,-.0164;19.5864,17.0508,.0375;18.4226,17.7296,.0046;18.4325,19.1478,.0008;19.6436,19.8473,-.0026;-.912,16.3689,-.9042;6.2097,16.5439,-.769;13.3722,16.5127,-.7974;2.4459,14.2356,-.607;9.9128,14.2119,-.6272;17.1675,14.2111,-.6094;.1406,9.9061,-.2521;7.2774,9.8543,-.2498;14.5778,9.9322,-.2422;3.7197,7.8031,-.2441;10.97,7.8458,-.2343;18.3076,7.643,-.3181;-1.3456,3.3109,-.3163;6.0647,3.3399,-.3091;13.5069,3.4298,-.2723;2.3522,1.3311,-.2894;9.7507,1.3277,-.2845;17.0715,1.2581,-.3091;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="8">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-2.654317576983e-2" y3="-3.242161838902e-2" z3="-1.211661219434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.250076896751e0" y3="6.647562229896e-1" z3="-1.696850243009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.087455127748e0" y3="1.918232317757e0" z3="5.855557166240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.360643640138e-2" y3="2.811390983885e0" z3="3.201967084354e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517737814341e0" y3="-1.640225293330e-1" z3="4.877349013112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.050957346560e0" y3="6.544133409806e-1" z3="5.498535842424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.176211035045e0" y3="2.184402695605e0" z3="3.217074664736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466438322551e0" y3="2.950608087909e0" z3="1.683278300120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929654419276e0" y3="-2.059122536655e-2" z3="-1.244742536155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.811557988546e0" y3="6.512502917218e-1" z3="2.739264070541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733932861231e0" y3="2.135146202466e0" z3="4.167427516349e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.754937177899e0" y3="2.872706395278e0" z3="4.517712318238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.349602234132e0" y3="-2.470881869683e-2" z3="-7.113494825968e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126721337842e0" y3="6.693256687207e-1" z3="-1.910329349837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.229541761403e0" y3="1.930739902095e0" z3="6.058072573342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459159578512e0" y3="2.817165378030e0" z3="3.490942219731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878004614383e0" y3="-1.672989782228e-1" z3="4.765594932186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.432657454028e0" y3="6.674071750869e-1" z3="4.627109554858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540674737089e0" y3="2.173225293372e0" z3="2.538346113160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830132840155e0" y3="2.950627303855e0" z3="1.575815587877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230476582032e1" y3="-1.905707278960e-2" z3="-2.657166977643e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.118722651641e1" y3="6.472907672672e-1" z3="3.253316753517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110205614240e1" y3="2.152790783541e0" z3="1.090335546901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216708032851e1" y3="2.818207147659e0" z3="3.714452265782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471815128661e1" y3="-3.151652220180e-2" z3="-1.342221703805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350748417160e1" y3="6.852650980980e-1" z3="-1.317817178430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352484251177e1" y3="1.968926332072e0" z3="4.655873615074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481306927833e1" y3="2.816398408063e0" z3="2.941927399732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729679535251e1" y3="-1.818368346943e-1" z3="5.710402878567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.577501569843e1" y3="7.054887685477e-1" z3="5.320595094100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590718220868e1" y3="2.187365496694e0" z3="2.876115838210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719496645587e1" y3="2.940879113091e0" z3="1.591806517717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967098852772e1" y3="-2.208614931260e-2" z3="-1.840307352101e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.857210726780e1" y3="6.492140693751e-1" z3="3.494883263958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847082080898e1" y3="2.123377990385e0" z3="2.301275240858e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.945517177038e1" y3="2.907975900283e0" z3="4.781360558443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.005335517188e-2" y3="4.309419849787e0" z3="1.133238523237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228700049118e0" y3="5.035350971561e0" z3="1.071980674752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210280083849e0" y3="6.375903024076e0" z3="-1.880662730294e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.135675745729e-3" y3="7.069687474010e0" z3="-7.864388224387e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447492219176e0" y3="4.266548527232e0" z3="-7.328289362519e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234990252685e0" y3="4.968357698906e0" z3="8.668414813810e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.205726389505e0" y3="6.366637291777e0" z3="-1.792761091875e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.334205600360e0" y3="7.019408377328e0" z3="2.558213159927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.806473856242e0" y3="4.351044853575e0" z3="2.936486929057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.660179354048e0" y3="4.950576419072e0" z3="-6.575694312418e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.666198344814e0" y3="6.248089625363e0" z3="2.791087814468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.038579765216e0" y3="7.015644996759e0" z3="3.310730345913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.451507870752e0" y3="4.317637995482e0" z3="1.516009459654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136431599961e0" y3="5.044491358950e0" z3="1.245321078630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164022507990e0" y3="6.375567017382e0" z3="-2.326772548015e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367633841519e0" y3="7.071236676508e0" z3="-7.979712493693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819015952174e0" y3="4.265063515593e0" z3="-1.528301307200e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607424988451e0" y3="4.969388343241e0" z3="9.406001287328e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.569564980725e0" y3="6.364927828951e0" z3="-5.523667959034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.700862457164e0" y3="6.991833087689e0" z3="3.305402263055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217604652267e1" y3="4.337546460788e0" z3="2.582892856182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102533543241e1" y3="4.950737556712e0" z3="-4.844244153777e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107403179514e1" y3="6.252809421355e0" z3="2.523484473890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237896985282e1" y3="7.024468470887e0" z3="1.841229386101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484076785200e1" y3="4.326472659676e0" z3="2.230517693726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350368395949e1" y3="5.070425993117e0" z3="1.947380951114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352919414586e1" y3="6.388189438661e0" z3="-1.579446081949e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473913229322e1" y3="7.074873485330e0" z3="-2.823310832775e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718668968213e1" y3="4.258705597787e0" z3="-1.237209233817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598384744338e1" y3="4.969408031786e0" z3="-2.646975431367e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594208525272e1" y3="6.352606556632e0" z3="-1.822635602478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.701220177879e1" y3="7.062365077542e0" z3="5.781804350228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954322768274e1" y3="4.355984404398e0" z3="3.422927514328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838687835458e1" y3="4.947733728031e0" z3="-1.563029612174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850032639705e1" y3="6.221137813727e0" z3="5.558186199571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978459126329e1" y3="7.046797456443e0" z3="3.986088704512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.056454444328e-2" y3="8.363663441947e0" z3="3.037320905740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.308194223160e0" y3="9.189197736644e0" z3="1.948561265948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.334420063653e0" y3="1.069166583556e1" z3="1.777583841589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.363935068605e-2" y3="1.146781970609e1" z3="2.856079493117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.403535475562e0" y3="8.536432428997e0" z3="1.158537603491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.306414943302e0" y3="9.143679813239e0" z3="3.751484634101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.342982001246e0" y3="1.074077605949e1" z3="4.196231337522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485173052354e0" y3="1.133860116511e1" z3="-1.863069094793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.973857810293e0" y3="8.547397468783e0" z3="1.868085837276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678735112370e0" y3="9.353161370568e0" z3="2.464970145931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686359063570e0" y3="1.064838588766e1" z3="-5.052466230925e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.884745772022e0" y3="1.135746439249e1" z3="-6.393545554314e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387070302633e0" y3="8.360663093994e0" z3="3.241449704023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.059319150932e0" y3="9.173161463395e0" z3="3.159459986688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.018474503449e0" y3="1.073308170267e1" z3="3.422526493441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391604685783e0" y3="1.146843158931e1" z3="2.434126480708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.735803188753e0" y3="8.559622302794e0" z3="2.963562933716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662348592867e0" y3="9.201098927235e0" z3="1.307026623637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.691598627030e0" y3="1.070224345207e1" z3="1.607067156129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843704127100e0" y3="1.133681974637e1" z3="-4.531110002525e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233235930410e1" y3="8.536955379382e0" z3="9.733677387112e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107265742585e1" y3="9.360266599814e0" z3="2.903553233391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105272310837e1" y3="1.065225573517e1" z3="-7.451421872179e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224222583069e1" y3="1.135940893380e1" z3="-1.307441900687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476212837940e1" y3="8.363678335707e0" z3="2.934525344080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344361006744e1" y3="9.120118016735e0" z3="3.254581590621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336954729388e1" y3="1.076691599479e1" z3="4.856466695123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478155441408e1" y3="1.148163506553e1" z3="3.318742442999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712093364934e1" y3="8.590790252843e0" z3="4.069387318491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600895161545e1" y3="9.193583764218e0" z3="8.939515126587e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606036951024e1" y3="1.069177148500e1" z3="1.385588566653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721103872086e1" y3="1.133164935780e1" z3="-7.625932496457e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970793937435e1" y3="8.540530896866e0" z3="1.491180597277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842802588785e1" y3="9.322278539527e0" z3="1.716648736083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842742506931e1" y3="1.064548804014e1" z3="-2.057420443083e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963378468500e1" y3="1.135349925058e1" z3="-3.058808680497e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.507884403090e-2" y3="1.277585131412e1" z3="-9.105175038559e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236496631218e0" y3="1.347334465822e1" z3="-2.154494759565e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257171821448e0" y3="1.479574431282e1" z3="5.587526801466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.909590452184e-3" y3="1.555263764908e1" z3="5.835129252878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446985262330e0" y3="1.266275904207e1" z3="4.843132016207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.139835953051e0" y3="1.341080843429e1" z3="5.479250621142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168202590718e0" y3="1.491478840945e1" z3="3.916487417983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453943523966e0" y3="1.571449957160e1" z3="6.867521755130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925647779934e0" y3="1.275367930741e1" z3="-5.872632998692e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.783409851106e0" y3="1.340334126820e1" z3="5.759236203483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.769129914773e0" y3="1.492951618423e1" z3="6.821508796534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.876751485307e0" y3="1.556590054338e1" z3="3.013357838541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.349698317001e0" y3="1.277659165275e1" z3="-4.893501081738e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138396093858e0" y3="1.347404034983e1" z3="2.832307964179e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139958163101e0" y3="1.481054207710e1" z3="2.345720258621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412918116212e0" y3="1.554025790745e1" z3="5.617779212996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809673565943e0" y3="1.265547572192e1" z3="5.689011889160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.515430873612e0" y3="1.341967921722e1" z3="4.186755783320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.520280721175e0" y3="1.492129630288e1" z3="5.493422998876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810379337345e0" y3="1.570677186901e1" z3="6.263292879481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230000627692e1" y3="1.275410821825e1" z3="-9.019165674841e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114428664332e1" y3="1.339663219200e1" z3="6.270075064233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111889441823e1" y3="1.493414877555e1" z3="6.638498875874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224785054991e1" y3="1.554040526438e1" z3="5.375458582676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471361621895e1" y3="1.277851241581e1" z3="-1.550251880509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350369835901e1" y3="1.347401851848e1" z3="-2.426744265351e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351237635357e1" y3="1.480714385241e1" z3="3.010553358453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477211333974e1" y3="1.557573345933e1" z3="2.675244778578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719630193950e1" y3="1.266535427983e1" z3="5.481801876363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588743073347e1" y3="1.341092039976e1" z3="5.343602405441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588068583928e1" y3="1.493258752472e1" z3="6.699956402334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719675226229e1" y3="1.571602064992e1" z3="6.148681011089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966520244142e1" y3="1.275002873657e1" z3="-8.943050412914e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851684462609e1" y3="1.341032936931e1" z3="5.679673331979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852008943639e1" y3="1.493437174292e1" z3="6.648540982937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962743345348e1" y3="1.558776769130e1" z3="2.094027398309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.125779760555e-2" y3="1.708052193999e1" z3="1.001493190791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.271050449406e0" y3="1.781564516811e1" z3="8.330142437938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232625023135e0" y3="1.915659230528e1" z3="-5.006405058447e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.384401037899e-3" y3="1.985081478964e1" z3="-2.161496555451e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448774113002e0" y3="1.703498923037e1" z3="-1.721029050388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254416372567e0" y3="1.774208551495e1" z3="-2.322650352585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214217180216e0" y3="1.913826932931e1" z3="-1.293360475364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447690747866e0" y3="1.981762214289e1" z3="-8.902681107065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.801536665749e0" y3="1.704440155152e1" z3="7.930847156096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.668582145862e0" y3="1.773881339159e1" z3="-7.884216573140e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689584274601e0" y3="1.914652022336e1" z3="-1.661832876969e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906551117142e0" y3="1.984896078721e1" z3="-5.690573899852e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.469678203350e0" y3="1.702897819885e1" z3="8.329191399821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.111892225270e0" y3="1.784331442936e1" z3="1.153135335327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144009129266e0" y3="1.917898497284e1" z3="-2.500727962749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369747719749e0" y3="1.984692011092e1" z3="-2.073663081359e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824875745190e0" y3="1.703340872061e1" z3="-1.467159603048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616832045502e0" y3="1.774719252280e1" z3="-1.986926451486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588071290575e0" y3="1.914112508648e1" z3="-3.070884289785e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814145455025e0" y3="1.981768243053e1" z3="-6.766924405257e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218559116706e1" y3="1.703571859335e1" z3="8.524012240206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102914990884e1" y3="1.774788814990e1" z3="-1.982183331662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106154518923e1" y3="1.914257575121e1" z3="-1.980350011419e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227765105434e1" y3="1.984877133879e1" z3="-2.334202136670e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483860063832e1" y3="1.705060142589e1" z3="7.201160278347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355262176828e1" y3="1.782242136260e1" z3="9.687149437685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350431738752e1" y3="1.917230830783e1" z3="-1.901426411365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474305391539e1" y3="1.984358552205e1" z3="-1.534544265311e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719207571981e1" y3="1.703378355686e1" z3="-1.558479706324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597851894678e1" y3="1.773496579200e1" z3="-4.578258857423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595525577505e1" y3="1.914413005899e1" z3="-2.335078396343e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717779869877e1" y3="1.980935428997e1" z3="-1.643901458488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958635340308e1" y3="1.705078665744e1" z3="3.748792617463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842258685775e1" y3="1.772958736563e1" z3="4.604606102354e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843247420807e1" y3="1.914780405240e1" z3="8.345803526947e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964363493246e1" y3="1.984731446116e1" z3="-2.633958976771e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.120088721724e-1" y3="1.636890917136e1" z3="-9.041517858117e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.209708854909e0" y3="1.654390468462e1" z3="-7.689569060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.337216093150e1" y3="1.651268742262e1" z3="-7.974038973957e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.445896722247e0" y3="1.423558684846e1" z3="-6.070193328802e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.912756171356e0" y3="1.421189180959e1" z3="-6.271689794929e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.716753499963e1" y3="1.421111762098e1" z3="-6.093854229921e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406473876783e-1" y3="9.906135308175e0" z3="-2.521169592813e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.277402414273e0" y3="9.854254858376e0" z3="-2.498435956084e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.457783723780e1" y3="9.932209206782e0" z3="-2.421952398767e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.719667021122e0" y3="7.803116255145e0" z3="-2.441375268616e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.097000862267e1" y3="7.845845097571e0" z3="-2.343395020295e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.830763740702e1" y3="7.643021571232e0" z3="-3.181225841797e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.345647867200e0" y3="3.310878336225e0" z3="-3.162923228481e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.064716189578e0" y3="3.339902713175e0" z3="-3.091381160333e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350686318463e1" y3="3.429767089535e0" z3="-2.722762328848e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.352161628918e0" y3="1.331069397761e0" z3="-2.894198922325e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.750685390629e0" y3="1.327663330983e0" z3="-2.844687094389e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.707154413888e1" y3="1.258106824123e0" z3="-3.091388445755e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0265,-.0324,-.0121;-1.2501,.6648,-.017;-1.0875,1.9182,.0586;.0936,2.8114,.032;2.5177,-.164,.0488;1.051,.6544,.055;1.1762,2.1844,.0322;2.4664,2.9506,.0168;4.9297,-.0206,-.0012;3.8116,.6513,.0274;3.7339,2.1351,.0042;4.7549,2.8727,.0452;7.3496,-.0247,-.0071;6.1267,.6693,-.0191;6.2295,1.9307,.0606;7.4592,2.8172,.0349;9.878,-.1673,.0477;8.4327,.6674,.0463;8.5407,2.1732,.0254;9.8301,2.9506,.0158;12.3048,-.0191,-.0027;11.1872,.6473,.0325;11.1021,2.1528,.0109;12.1671,2.8182,.0371;14.7182,-.0315,-.0134;13.5075,.6853,-.0132;13.5248,1.9689,.0466;14.8131,2.8164,.0294;17.2968,-.1818,.0571;15.775,.7055,.0532;15.9072,2.1874,.0288;17.195,2.9409,.0159;19.671,-.0221,-.0018;18.5721,.6492,.0349;18.4708,2.1234,.0002;19.4552,2.908,.0478;.0701,4.3094,.0113;-1.2287,5.0354,.0107;-1.2103,6.3759,-.0019;.0021,7.0697,-.0079;2.4475,4.2665,-.0007;1.235,4.9684,.0009;1.2057,6.3666,-.0018;2.3342,7.0194,.0256;4.8065,4.351,.0294;3.6602,4.9506,-.0066;3.6662,6.2481,.0279;5.0386,7.0156,.0331;7.4515,4.3176,.0152;6.1364,5.0445,.0125;6.164,6.3756,-.0023;7.3676,7.0712,-.008;9.819,4.2651,-.0015;8.6074,4.9694,.0009;8.5696,6.3649,-.0055;9.7009,6.9918,.0331;12.176,4.3375,.0258;11.0253,4.9507,-.0048;11.074,6.2528,.0252;12.379,7.0245,.0184;14.8408,4.3265,.0223;13.5037,5.0704,.0195;13.5292,6.3882,-.0016;14.7391,7.0749,-.0028;17.1867,4.2587,-.0012;15.9838,4.9694,-.0026;15.9421,6.3526,-.0182;17.0122,7.0624,.0578;19.5432,4.356,.0342;18.3869,4.9477,-.0156;18.5003,6.2211,.0556;19.7846,7.0468,.0399;-.0306,8.3637,.0304;-1.3082,9.1892,.0195;-1.3344,10.6917,.0178;-.0336,11.4678,.0286;2.4035,8.5364,.0116;1.3064,9.1437,.0375;1.343,10.7408,.042;2.4852,11.3386,-.0186;4.9739,8.5474,.0187;3.6787,9.3532,.0246;3.6864,10.6484,-.0051;4.8847,11.3575,-.0064;7.3871,8.3607,.0324;6.0593,9.1732,.0316;6.0185,10.7331,.0342;7.3916,11.4684,.0243;9.7358,8.5596,.0296;8.6623,9.2011,.0131;8.6916,10.7022,.0161;9.8437,11.3368,-.0045;12.3324,8.537,.0097;11.0727,9.3603,.029;11.0527,10.6523,-.0075;12.2422,11.3594,-.0131;14.7621,8.3637,.0293;13.4436,9.1201,.0325;13.3695,10.7669,.0486;14.7816,11.4816,.0332;17.1209,8.5908,.0407;16.009,9.1936,.0089;16.0604,10.6918,.0139;17.211,11.3316,-.0076;19.7079,8.5405,.0149;18.428,9.3223,.0172;18.4274,10.6455,-.0021;19.6338,11.3535,-.0031;-.0151,12.7759,-.0091;-1.2365,13.4733,-.0022;-1.2572,14.7957,.0559;.0019,15.5526,.0584;2.447,12.6628,.0484;1.1398,13.4108,.0548;1.1682,14.9148,.0392;2.4539,15.7145,.0687;4.9256,12.7537,-.0059;3.7834,13.4033,.0576;3.7691,14.9295,.0682;4.8768,15.5659,.0301;7.3497,12.7766,-.0049;6.1384,13.474,.0003;6.14,14.8105,.0235;7.4129,15.5403,.0562;9.8097,12.6555,.0569;8.5154,13.4197,.0419;8.5203,14.9213,.0549;9.8104,15.7068,.0626;12.3,12.7541,-.009;11.1443,13.3966,.0627;11.1189,14.9341,.0664;12.2479,15.5404,.0538;14.7136,12.7785,-.0155;13.5037,13.474,-.0002;13.5124,14.8071,.0301;14.7721,15.5757,.0268;17.1963,12.6654,.0548;15.8874,13.4109,.0534;15.8807,14.9326,.067;17.1968,15.716,.0615;19.6652,12.75,-.0089;18.5168,13.4103,.0568;18.5201,14.9344,.0665;19.6274,15.5878,.0209;.0513,17.0805,.1001;-1.2711,17.8156,.0833;-1.2326,19.1566,-.005;.0024,19.8508,-.0002;2.4488,17.035,-.0172;1.2544,17.7421,-.0232;1.2142,19.1383,-.0013;2.4477,19.8176,-.0089;4.8015,17.0444,.0793;3.6686,17.7388,-.0079;3.6896,19.1465,-.0017;4.9066,19.849,-.0006;7.4697,17.029,.0833;6.1119,17.8433,.1153;6.144,19.179,-.025;7.3697,19.8469,-.0021;9.8249,17.0334,-.0147;8.6168,17.7472,-.0199;8.5881,19.1411,-.0031;9.8141,19.8177,-.0068;12.1856,17.0357,.0852;11.0291,17.7479,-.0198;11.0615,19.1426,-.002;12.2777,19.8488,-.0023;14.8386,17.0506,.072;13.5526,17.8224,.0969;13.5043,19.1723,-.019;14.7431,19.8436,-.0015;17.1921,17.0338,-.0156;15.9785,17.735,-.0046;15.9553,19.1441,-.0023;17.1778,19.8094,-.0164;19.5864,17.0508,.0375;18.4226,17.7296,.0046;18.4325,19.1478,.0008;19.6436,19.8473,-.0026;-.912,16.3689,-.9042;6.2097,16.5439,-.769;13.3722,16.5127,-.7974;2.4459,14.2356,-.607;9.9128,14.2119,-.6272;17.1675,14.2111,-.6094;.1406,9.9061,-.2521;7.2774,9.8543,-.2498;14.5778,9.9322,-.2422;3.7197,7.8031,-.2441;10.97,7.8458,-.2343;18.3076,7.643,-.3181;-1.3456,3.3109,-.3163;6.0647,3.3399,-.3091;13.5069,3.4298,-.2723;2.3522,1.3311,-.2894;9.7507,1.3277,-.2845;17.0715,1.2581,-.3091;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35584.9145465</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35493.8097590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3922075</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40312.3393940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35227.2620465</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2713015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35560.9196056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35498.9944811</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2347122</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35553.9479458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35503.2321267</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1033204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35553.4679292</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35507.5489135</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0753304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35554.2973037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35512.5230512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0292777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35556.6068071</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35521.9673043</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9820300</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35562.0373754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35540.8772285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8770823</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35563.8039235</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35548.9204407</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8769064</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35565.5630824</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35556.5106781</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8705622</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.2408216</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35559.9134870</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8750676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.3968096</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35561.2757385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8758983</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.4748763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35562.4463660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8779598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.5148212</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35563.3675772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8774635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.5756028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35564.3173341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8750357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.6233064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35565.1402124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8739485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.6499958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35565.6691120</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8724515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.6749793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35565.9218180</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8727228</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.6967338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.1338401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8722097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7195435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.3349550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8728726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7421113</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.4625358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8726854</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7649380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.6033776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8726764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7771671</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.6663590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8725242</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7870289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7286260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8723200</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7965599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.7781377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8721174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8011711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8066903</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8719558</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8042734</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8270503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8720358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8063779</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8415722</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8719379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8094958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8632981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8719352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8105788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8714211</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8719409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8120514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.8828918</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8719509</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35566.805668</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.426284840215e0 -3.453804457943e0 -1.243556033245e0 1.862731041040e-1 -3.761003511082e0 -9.469705693156e-1 4.964981708920e0 7.360257719189e0 1.163231508881e0 -2.002882712741e0 2.180965081771e0 2.435565569915e0 4.412227602482e-1 3.898074634026e0 3.388969457861e0 4.702959843785e0 1.241500133095e0 4.061035503071e0 5.147436448406e0 -2.276429219121e0 3.260888248692e0 4.349931933380e-1 -3.234703544973e-1 2.166211172461e0 1.949367503094e0 -2.792108919245e0 -6.946183067300e-1 -1.426953434841e0 -5.066393097748e-1 2.479034585760e0 -2.577588397943e0 -2.774217744083e0 1.225759509104e0 4.628907253599e0 7.349110308283e0 1.891226324901e0 -2.860250815290e0 -3.154776618840e0 -9.684176469484e-1 -1.348228641599e-1 -4.130054305119e0 -1.144250097318e0 3.517300349435e0 5.802278532989e0 2.852932091397e0 -2.800603247053e0 2.532351146566e0 2.770039262051e0 9.488152263956e-1 3.964392508806e0 3.435033231574e0 3.386674640402e0 5.909447025636e-1 
3.600560957748e0 4.107482436903e0 -1.934026302607e0 2.604754219130e0 3.157592354568e-1 -3.957890810017e-1 1.795224159473e0 2.651329601824e0 -2.516075687421e0 -6.709405946203e-1 -1.948340044356e0 -4.395337563511e-1 2.824278607156e0 -3.919920469699e0 -2.673783829887e0 1.245940845269e0 4.582847267957e0 3.597528469065e0 2.861524170741e0 -2.167338224512e0 -2.636067149779e0 -1.152184192158e0 -8.540052463678e-3 -4.162354476826e0 -1.107161026797e0 -3.045658772577e-1 2.192957162398e0 4.130487844244e0 -4.766361608729e0 3.061050705892e0 2.535383729443e0 3.793536615085e0 6.560524836748e0 2.450838265739e0 2.824784693207e0 3.600756786759e0 3.029454389221e0 3.560526388961e0 -1.311449838693e0 2.585048263792e0 1.108502285913e-1 -4.747540920545e-1 1.905090329761e0 2.632777941571e0 -3.067694361486e0 -4.936305622656e-1 -1.289041023942e0 -5.988444777755e-1 2.656589367441e0 -2.301522893129e0 -2.721666486851e0 1.040370941823e0 4.546932695180e0 9.277221388985e0 1.100591276810e0 -7.914491675920e-1 2.375074878728e-1 1.228788232514e0 
-1.460833887452e-1 -1.750437028021e0 1.185504853328e0 3.063874707366e0 2.639972591793e-1 -4.491526884821e-1 -6.427332196491e-2 -3.119110765309e0 -8.187350521460e-1 -9.331420582856e-1 2.160908726916e0 -4.883772780988e-1 1.306514533734e0 7.366128210958e-1 -4.325835906077e-2 -1.914687649524e0 -1.706192175948e0 -3.749488638131e-1 1.075947577961e0 -8.273304745632e-1 2.770851409637e0 1.811787427764e0 3.886867036748e-1 2.885447872511e0 -3.463077446644e0 -8.555723998382e-1 -1.086914507152e0 5.178580046692e-4 4.032023002426e0 2.590745713765e0 -2.425814590645e0 -4.852099749788e-1 3.102541849382e0 -7.463231572281e-1 3.044731694006e-1 1.664509383868e0 -2.328657355821e-1 -2.303948908375e0 1.417933585622e0 2.543492300013e0 2.014946014616e-1 -5.956281368955e-1 5.155066590060e-1 -3.060522973059e0 -1.026849472684e0 -9.436108594090e-1 2.142741177197e0 -3.850170256708e-1 1.224448980648e0 5.931421595751e-1 -1.443399763587e-1 -2.272970986433e0 -1.923150688818e0 -8.315271126569e-1 2.115166876041e0 -4.035163435159e-1 
3.218140142872e0 2.610251596668e0 -1.382538986804e-1 2.348088497808e0 -2.707884122302e0 -1.510092494793e0 -9.206505345170e-1 8.573779894583e-2 3.175589520822e0 2.493672873142e0 -2.046315151852e0 -6.696079281841e-1 2.120270533657e0 -1.574580882542e0 1.046896054063e0 2.344881307681e0 -3.791819716401e-1 -2.409198558692e0 1.986071732528e0 2.167982227371e0 1.255535515056e0 -5.140600133985e-1 6.144291279381e-1 -3.482515233976e0 -4.532865939490e-1 -7.062003965263e-1 1.592504068661e0 -3.324629452861e-1 1.905487943911e0 5.495061395190e-1 -6.617625383206e-1 -2.403277152426e0 -1.878933778225e0 -1.264115812773e0 2.956556967753e0 4.639761765488e0 3.537313300180e0 8.813147975610e-1 6.282119171865e-1 3.042872706789e0 -3.720078956496e0 -1.062530924919e0 -1.700762744999e0 3.001632993530e0 7.177768690462e0 2.964140267484e0 -1.051048798301e0 -4.908027005121e-2 3.257008403205e0 -4.558612012564e-1 3.816969583179e-1 3.273488581307e0 3.694967960199e0 2.500565664522e0 1.797744837550e0 5.858045089665e-1 -6.216019918380e-2 
2.163726483721e0 9.009172817863e-2 -2.054056110467e0 3.018274287326e0 4.676572084008e0 -2.821709474610e0 1.373713513336e0 -6.749188176791e0 2.387726268412e0 2.698051463658e0 -4.469532829827e0 2.123154501082e-1 3.790400720838e0 3.031093644077e0 -2.207327555950e-1 -1.714934344962e0 -4.461467941904e0 -3.214308651761e0 1.707346763517e0 1.837688829614e-2 -3.509823704892e-1 2.858524173869e0 4.296504681860e-1 2.495156598277e0 -8.902094521096e-1 -1.962374314953e0 1.668417688072e0 -7.366981143353e-1 4.785537415291e-1 1.105596877305e0 3.258350392733e0 5.257418008569e0 3.607999762599e0 2.603325428182e0 1.914392570532e0 8.636392882950e-1 3.246182158894e0 1.821591113659e-1 -2.582298858526e0 2.368332241466e0 5.144799924878e0 -3.765306588223e0 2.726492790351e0 -4.026688278929e0 3.200935596962e0 1.434639595996e0 -1.899602682405e0 5.997996044750e-1 1.885207534790e0 1.910000765311e0 -8.124943419602e-1 -4.453317877602e-1 -3.782421336125e0 -2.386358600232e0 1.330356361857e0 2.113466181534e-1 -6.596697168661e-1 3.054617130352e0 
-2.238356028639e-1 2.793205386218e0 -1.088479459222e0 -2.874336612590e0 2.205938333198e0 -1.252633889373e0 3.156264244063e-1 -2.179599629456e-1 3.110562875454e0 6.914317379135e0 1.993809644815e0 2.308118014884e0 5.340542481945e0 2.045248289340e-1 3.532225970014e0 -2.821034333951e-1 -2.130242506606e0 3.102777780821e0 3.568008690454e0 -2.259539668175e0 3.250106043486e0 -4.121179733398e0 2.842740445902e0 7.170308147519e-1 -1.513613419875e0 1.851161681841e-1 1.628992496757e0 2.470615337940e0 -8.214571446865e-1 -6.349225219213e-1 -3.870742759244e0 -2.430141520865e0 1.252967654598e0 3.235429774097e-1 -3.732403314212e-1 1.905456198583e0 4.216288869637e-1 1.858578690512e0 -4.138879927944e-1 -1.833595931334e0 1.314866131202e0 -4.010950144839e-1 -2.869864863705e0 2.247230411808e0 -1.135632703749e0 -6.924169250063e-1 -1.306044972680e0 -3.431517602928e-1 -7.309384575164e-1 1.823136722546e0 2.777705711113e0 -5.977222701708e0 3.537263272802e0 1.162298981551e-1 -2.088723305660e-2 3.987325773337e0 2.622086990646e0 
3.547777126647e0 6.428917468198e-1 3.529954682893e0 4.296910546131e0 -2.535775233705e0 1.896003364052e0 5.715803635786e-1 -2.328441178614e0 3.870698881857e0 1.679891531662e0 -3.732516424736e-1 -4.300691154156e-1 -2.449490900723e0 1.367026468469e0 3.114704808022e0 -4.200905349588e0 -2.837876393658e0 3.657289026800e0 4.171688132388e0 2.552843663763e0 1.872330688750e0 -1.744946140536e0 2.244593853644e0 -7.318777638701e-1 -6.159332204225e-1 -1.130708851047e0 -2.086319864302e-1 9.156378494976e-3 1.657021245231e0 1.572438343609e0 -4.243809220256e0 2.044752067066e0 3.295968840371e0 -1.278059273763e-1 3.738423580217e0 3.015957554287e0 3.322443933881e0 9.921709532106e-1 2.164151717024e0 3.874422377343e0 -2.791298060660e0 3.386035396644e0 -1.057710880164e-1 -2.785233128444e0 3.174657067155e0 1.422403396165e0 -3.159875732609e-1 -5.787068026314e-1 -3.400145613187e0 7.486383244860e-1 3.173877522321e0 -5.353285131089e0 -2.933764506519e0 3.309832455237e0 4.823820815605e0 2.166705160551e0 2.411658935905e0 -1.520904169952e0 
2.456059281124e0 -1.686248523808e0 -5.963615479516e-1 -1.181522533137e0 -1.640218054851e-1 1.485264321649e-1 1.972651201274e0 1.756111246266e0 -4.013479774843e0 2.296690825604e0 1.618785162993e0 4.695559406536e-1 3.581170867553e0 2.853399225793e0 3.527803557928e0 1.976070704431e0 2.799652945812e0 4.196217635986e0 -1.969290150312e0 4.131808446526e0 1.324684400911e-1 -3.072645423037e0 3.155990018215e0 1.576952567809e0 -8.813769860787e-1 -4.846855507456e-1 -2.240296465081e0 1.196782781123e0 3.113558211629e0 -3.822954111307e0 -2.167940248173e0 3.537501154774e0 3.748600344158e0 2.260149210097e0 1.305231134558e0 -4.682809519292e0 -1.353209796662e0 1.372911695850e0 -1.602511492838e-1 -1.848521077194e0 3.154139479413e0 -4.988980282154e-1 1.335495405742e0 2.314920084665e-1 2.122566137723e-1 -1.177744795664e0 -1.289236555555e-1 -1.297571308193e-2 2.512266386160e0 -9.363824143543e-1 9.174722040656e-2 1.293539024594e0 -4.842769188537e-1 -7.862033085433e-1 -4.095695486685e-1 -2.373189441242e-1 5.676700455500e-1 
-4.003268935604e0 -7.028314290349e-1 2.982214401447e0 -5.600653943664e-1 3.334191173682e0 -1.440904672970e0 1.205573034635e0 -3.487409768691e-1 5.109747140357e-1 -3.223462384709e-1 -1.992208145630e-1 -3.622955831325e-1 -4.443384852646e-1 -1.436819968242e-1 -4.868178851333e0 -1.536119082459e0 2.135739222889e0 -2.849397984207e-1 -6.076873494048e0 2.726009755805e0 -2.344150318660e-1 2.058189213814e0 -5.355146911802e-1 2.984727970007e-1 -4.980586955282e-1 -3.597435962427e-1 -8.532259894417e-2 2.909955043386e0 -9.287156173902e-1 1.194822340910e0 1.245067938145e0 -7.981381158131e-1 -8.163460442815e-1 -4.592274225304e-1 -3.143916786943e-1 3.423208361491e-1 -4.058057900653e0 -6.313145286620e-1 4.818994781608e0 -1.382403746211e0 2.106025878200e0 -9.518039838390e-1 1.057931116278e0 -6.985577487382e-1 3.693998462161e-1 -3.586347730652e-1 -2.626160792309e-1 -2.302296836969e-1 -4.854832798525e-1 -1.809472584720e-1 -2.311472352484e0 -7.258812012590e-1 2.932258231851e0 6.709469530859e-2 -4.368755991494e0 2.607212494543e0 
2.849566804024e-1 1.431239059699e0 -3.267095198585e-1 8.817646141343e-2 -6.407634830247e-1 -4.535081596440e-1 5.010231639774e-1 2.750879782891e0 -8.365659643775e-1 1.407466097374e0 1.244335856827e0 -6.937606131310e-2 -9.427704235342e-1 -3.472111838110e-1 -2.771811609540e-1 -1.121069080716e-1 -4.006111923982e0 -9.135951793551e-1 2.050305163993e0 -2.788895082317e-1 1.649579878455e0 -8.912077704472e-1 1.200191899641e0 3.724818887811e-2 6.199990356176e-1 -7.010004828325e-1 2.473397697125e-2 -3.603153393008e-1 -7.482899542906e-1 -1.726779461677e-1 7.190460082081e0 1.709920557060e-1 -1.032831085024e1 2.499458118135e0 6.042102843196e0 -1.315595864203e1 -4.078900245544e0 4.884314522029e0 -1.263204449389e1 -1.985067276412e0 1.258987695902e0 -1.535503072055e1 2.953520092121e0 1.065522200045e0 -1.507996660563e1 -9.771038344297e-1 -6.941164220691e-1 -1.551304568286e1 3.718852424599e0 -1.575196212175e-1 -1.304675444158e1 -1.982032098079e0 -2.046708177196e0 -1.265542029251e1 -5.106120070666e0 6.334504477703e-1 
-1.179363576160e1 -1.565802233466e-2 1.008405112737e0 -1.261324415330e1 -1.779345381360e0 1.793735720728e0 -1.234445482433e1 -4.487936785908e0 -5.942188710510e0 -1.267539006656e1 -7.166809225991e0 -1.224932804121e1 -8.816522121410e0 -4.636965850287e0 -8.465355978944e0 -1.122039103778e1 7.768269522294e-1 -2.262482302912e0 -1.292944330543e1 -2.773195081505e0 -1.729353141176e0 -1.320301721078e1 -1.706832071977e0 -1.768071352711e0 -1.282868195533e1 -5.183250459241e0 -7.698674752226e0 -1.159732828149e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.613567649382e-1 3.348737844544e-2 1.265204632181e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.551304568286e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.381016612136e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.551304568286e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034409957634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.330136723218e-1 5.369861533212e-1 3.778381440976e-1 7.264817735610e-1 4.281888026933e-1 5.673913770109e-1 2.388581430982e-1 5.332636859965e-1 5.099365778020e-2 4.613197642609e-2 1.714777527368e-3 4.331277939570e-2 5.023501440394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038876932519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.281225607546e-1 5.349168941351e-1 4.407116881629e-1 7.219161879312e-1 3.772434275774e-1 5.400926722858e-1 2.524799950491e-1 5.481181500690e-1 5.755636255022e-2 4.660254589938e-2 2.110807573679e-3 3.839771836020e-2 5.060792217078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031715347629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778249739914e-1 5.059471097234e-1 3.689089999984e-1 7.897859893861e-1 4.626305795686e-1 5.021712647644e-1 2.177050156144e-1 4.509825800138e-1 6.939941001110e-2 7.119577139749e-2 1.403268945310e-2 2.481670072350e-2 7.631426298385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094689396056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.296764548946e-1 5.518598969554e-1 4.180616765429e-1 7.346576608828e-1 3.986672504607e-1 5.109966754763e-1 2.402847293319e-1 5.168253812877e-1 8.267199987328e-2 4.339761773144e-2 1.134048639293e-2 5.983434681098e-2 9.641521941502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032608626180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922115230212e-1 5.157551150647e-1 3.942528287536e-1 8.142149981829e-1 4.287516794274e-1 5.115909543450e-1 2.077196483901e-1 4.148065491031e-1 6.336316841190e-2 6.308112824484e-2 1.166139309700e-2 2.745171028854e-2 8.774792984926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037565038170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820925883074e-1 5.179611590611e-1 4.091504067079e-1 8.189727794708e-1 3.964957247042e-1 4.589623298419e-1 2.261399735265e-1 4.675627152827e-1 8.249911947795e-2 3.971266194061e-2 1.392116060438e-2 5.260372411171e-2 7.149069513301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.101421405201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.349632133194e-1 5.432882836606e-1 3.876752601596e-1 7.353784825502e-1 4.130746185458e-1 4.949476873379e-1 2.565181397626e-1 5.358732473815e-1 1.014071647991e-1 4.861656749707e-2 1.293931021555e-2 6.224066109646e-2 7.449876887473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983847320185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668093639450e-1 5.344914846443e-1 3.520513348248e-1 8.076721224836e-1 3.806744203823e-1 5.618666334975e-1 2.084881781006e-1 4.432240397283e-1 5.658727532388e-2 5.540038203545e-2 8.283578689081e-3 3.122325190953e-2 7.707525462066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034120109976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.371636891167e-1 5.339414376536e-1 4.116401817100e-1 7.385104397810e-1 4.352614181249e-1 5.422128092258e-1 2.213226448099e-1 5.323851797464e-1 4.948201200053e-2 3.890678682428e-2 1.937715994098e-3 4.241924639501e-2 4.893654859404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008500242448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621304733609e-1 5.364776601457e-1 4.159646936008e-1 7.827751150015e-1 3.771399615669e-1 4.738232670722e-1 2.071054585545e-1 5.192227037452e-1 7.042930365088e-2 3.868742787497e-2 9.016336632509e-3 4.938709969825e-2 6.634074154387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098210605353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.444492399305e-1 5.391492761066e-1 3.978214166661e-1 7.639701394586e-1 4.366077577453e-1 5.239666737260e-1 2.387087557068e-1 4.940563077474e-1 8.183490686690e-2 4.552722023799e-2 8.087638847432e-3 5.612337302217e-2 6.790789929146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098621356576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688878042340e-1 5.175649056360e-1 4.291562365567e-1 7.771922014799e-1 4.062489172321e-1 5.339395090077e-1 2.427328799166e-1 4.296866088905e-1 8.471568129324e-2 4.579079958575e-2 1.514687274324e-2 6.219981663325e-2 8.535912336732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033915237719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.373762130805e-1 5.355869154323e-1 3.861244714030e-1 7.335800222229e-1 4.305712541430e-1 5.580857222761e-1 2.332734777725e-1 5.298425840082e-1 5.050054013380e-2 4.314813950171e-2 1.719350071387e-3 4.500245804750e-2 4.910408962589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047226184186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.293947749418e-1 5.324817106942e-1 4.419593678694e-1 7.293455283060e-1 3.821271783453e-1 5.420812503481e-1 2.503916358129e-1 5.446489845043e-1 5.559686115368e-2 5.047001396081e-2 2.114522753914e-3 3.715796320395e-2 4.945639229205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037162527503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714342129609e-1 5.111857172249e-1 3.661516915208e-1 8.140044314089e-1 4.361974424340e-1 5.101778683979e-1 2.338567698567e-1 4.314493115473e-1 6.821822774809e-2 7.218240490734e-2 1.475482132967e-2 2.509222600541e-2 8.245740216106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093583478845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.371072000894e-1 5.497282034986e-1 4.110657558134e-1 7.421020416437e-1 3.982996106607e-1 5.167079118841e-1 2.431091540861e-1 4.953578470620e-1 8.713105437738e-2 4.405399134911e-2 1.265555680983e-2 6.406638864413e-2 9.219876292689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037443929400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911035479749e-1 5.126211841971e-1 3.915265282667e-1 8.209963843293e-1 4.325503659841e-1 5.106973964492e-1 2.091965211318e-1 4.147832095273e-1 6.327399064731e-2 6.257149044232e-2 1.138133199465e-2 2.879592987260e-2 8.794604858328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044350745949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770505770629e-1 5.189897562303e-1 4.145372452374e-1 8.181076432906e-1 3.883918142060e-1 4.705438406437e-1 2.259281449024e-1 4.709129836586e-1 8.141118040764e-2 4.023225271369e-2 1.322987829532e-2 5.279882722026e-2 7.221660208032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104511550194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.353622949262e-1 5.469478996849e-1 3.851683090552e-1 7.465699683251e-1 4.107209025213e-1 5.057839731603e-1 2.555638755566e-1 5.244814834154e-1 9.958924845282e-2 4.863637026129e-2 1.244337386241e-2 5.992815394628e-2 7.331569702636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989394513965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642956049701e-1 5.351848741931e-1 3.547246991382e-1 7.962983183851e-1 4.009059653366e-1 5.606275104925e-1 2.078027468396e-1 4.399903888590e-1 5.623010689048e-2 5.559923454351e-2 8.016793456201e-3 3.210494971607e-2 7.761332114427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033110079841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.399753263247e-1 5.332004981032e-1 4.088390576587e-1 7.369068742033e-1 4.350843788466e-1 5.425057425978e-1 2.189599124359e-1 5.334427535539e-1 4.936388152414e-2 3.951922801241e-2 1.844527421518e-3 4.435736292440e-2 4.911053623426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012541563703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689370488338e-1 5.326171092194e-1 4.117914920406e-1 7.969202842580e-1 3.793709945872e-1 4.656689638109e-1 2.052369265358e-1 5.133432752940e-1 7.408014219591e-2 3.675607677600e-2 9.487371377458e-3 5.035941127452e-2 6.797246749945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093966431132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.479620836377e-1 5.405398133570e-1 4.125329523985e-1 7.582982626166e-1 4.185562506726e-1 5.045807156112e-1 2.349742521765e-1 5.158590308529e-1 8.444381935102e-2 4.425926672667e-2 8.813384340222e-3 5.725533658253e-2 6.589126280862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.086248904409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.579286730552e-1 5.317493978869e-1 4.157307296352e-1 7.707683473525e-1 4.050848684408e-1 5.029820150875e-1 2.419574312949e-1 4.782507243783e-1 8.646178393289e-2 4.172315676256e-2 1.278305806889e-2 6.085362850867e-2 7.997509000509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047513527825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.363315386674e-1 5.322892125351e-1 3.911242595138e-1 7.369554792284e-1 4.486037526204e-1 5.603041262979e-1 2.351129358782e-1 5.125198148682e-1 5.218565638946e-2 4.359056061743e-2 2.015390540403e-3 4.402139415989e-2 5.245940650822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038448319083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.366913597642e-1 5.296027165195e-1 4.333849869418e-1 7.517734225831e-1 3.818703027938e-1 5.472378887894e-1 2.366583437139e-1 5.344857471600e-1 5.119097749923e-2 5.009595806022e-2 1.833009328603e-3 3.625991481934e-2 4.736369110987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046953538799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691191806991e-1 5.206255260144e-1 3.680566418992e-1 8.177284983464e-1 4.098264152494e-1 5.301862355259e-1 2.367939634336e-1 4.255075808329e-1 6.433348266118e-2 7.059764300859e-2 1.382420997333e-2 2.732931554054e-2 9.302484561420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107970854952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.431117596558e-1 5.422529715328e-1 3.991876479799e-1 7.451980857728e-1 3.960616626303e-1 5.119791941453e-1 2.589300430610e-1 5.089129848026e-1 9.663979374617e-2 4.621750579596e-2 1.387130641850e-2 6.551212485868e-2 8.009577455176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027659321188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935449620081e-1 5.098867106786e-1 3.879083890016e-1 8.214243964548e-1 4.323336645187e-1 4.926855031661e-1 2.147640825618e-1 4.185268764058e-1 6.718325033380e-2 6.482388715707e-2 1.294286863350e-2 2.613512215510e-2 8.549960811353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052917262901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783371117281e-1 5.095908159557e-1 4.287608809097e-1 8.111479803453e-1 3.844018104468e-1 4.964755746915e-1 2.300153631368e-1 4.471069474065e-1 7.822809456829e-2 4.181990358916e-2 1.501264273411e-2 5.564247153765e-2 7.637766585181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.097489246652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.274933895794e-1 5.569843685004e-1 3.786700238317e-1 7.327237691086e-1 4.178718306735e-1 4.987008579807e-1 2.579427328827e-1 5.251975745567e-1 1.126361368465e-1 4.914398220806e-2 1.290396108613e-2 6.142550828271e-2 6.579511111445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976631141831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773433327922e-1 5.341026310249e-1 3.754466639199e-1 7.893076176969e-1 3.898547835582e-1 5.611218664947e-1 1.901886491341e-1 4.456442723956e-1 5.390323940208e-2 5.085059042808e-2 7.483427615506e-3 3.200533283775e-2 6.937873453108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038806086985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.328071637846e-1 5.390695754432e-1 4.148987639392e-1 7.192609028504e-1 4.387005070951e-1 5.461589713252e-1 2.251857754950e-1 5.383033937077e-1 4.952026919171e-2 4.019703126591e-2 2.167341429552e-3 4.197203031890e-2 5.056436113880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005215193136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.520231201190e-1 5.436658851266e-1 4.197765380832e-1 7.651189832081e-1 3.821762017351e-1 4.717540374619e-1 2.075549476217e-1 5.256834947806e-1 6.834633653212e-2 3.948601762580e-2 8.960226705614e-3 4.853396741324e-2 7.213543672333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098357253036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.518595079131e-1 5.315366922842e-1 3.989752255670e-1 7.873357096583e-1 4.509291058775e-1 5.256107861282e-1 2.287833415519e-1 4.813154743730e-1 7.934908686989e-2 4.365061718501e-2 7.162940601080e-3 4.689642428521e-2 6.495234074193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092696947431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755136396822e-1 5.148043536156e-1 4.398434972778e-1 7.634984631547e-1 4.192820462207e-1 5.409296230677e-1 2.314412417033e-1 4.164888669210e-1 7.935454786901e-2 4.795487952449e-2 1.518083237064e-2 6.200016693775e-2 8.640478908578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018478264236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923185863714e-1 5.246072641975e-1 4.278403519043e-1 8.139854132569e-1 4.053219630416e-1 4.549739293026e-1 1.656766800716e-1 5.292884889103e-1 6.441864994897e-2 3.228792747239e-2 6.512473593283e-3 4.542687433823e-2 5.581966182746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032624362379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924736332530e-1 5.199228557312e-1 4.194380176097e-1 8.273234910554e-1 4.362922001295e-1 5.179179107292e-1 1.616121485230e-1 4.552086955073e-1 4.854981201049e-2 4.441666606543e-2 5.691340559500e-3 3.292222540227e-2 7.085536580317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052037483762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.305475239042e-1 5.403031598799e-1 4.138074700219e-1 7.097154851353e-1 4.315703551542e-1 5.638814669289e-1 2.288048151580e-1 5.428599825581e-1 5.156134617183e-2 4.540390547681e-2 2.093080487085e-3 4.115695100692e-2 5.033194187931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029780997496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.413822646573e-1 5.306673938875e-1 4.277967396967e-1 7.514349465000e-1 3.927244096001e-1 5.504533071259e-1 2.235582642583e-1 5.316688334046e-1 5.160894433046e-2 4.383812827927e-2 1.946440623562e-3 3.500702986592e-2 4.769429526648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027544331131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.461449158512e-1 5.295866406893e-1 4.227316703882e-1 7.582317228670e-1 4.106925849054e-1 5.408255554309e-1 2.145795344366e-1 5.270766691795e-1 4.923362779911e-2 4.434067370451e-2 2.091944470065e-3 3.489302518338e-2 4.711576622607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015931613619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.476316941498e-1 5.303371288822e-1 4.129824662770e-1 7.574521935246e-1 4.306100623174e-1 5.258155162893e-1 1.987882594528e-1 5.363829542178e-1 4.736534346100e-2 3.705340477151e-2 1.774857130609e-3 4.118205802770e-2 4.855567511746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034623047558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.421234190089e-1 5.332460783702e-1 4.092788589362e-1 7.357595709730e-1 4.330971303628e-1 5.392734206576e-1 2.157568496920e-1 5.424250089813e-1 4.863217658613e-2 3.922026695429e-2 1.970045627925e-3 4.458473969110e-2 4.925548171698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017890500589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765100972322e-1 5.289808086332e-1 3.955338016173e-1 8.154133151888e-1 3.820355112905e-1 4.542465252895e-1 2.010899337920e-1 5.247109832023e-1 7.735829758014e-2 3.776811586750e-2 9.143717900844e-3 4.928012555457e-2 6.581926744048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001487200811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.554219419029e-1 5.415726483496e-1 3.726633001034e-1 7.741253308113e-1 4.012305537569e-1 4.817998375194e-1 2.034069205738e-1 5.348582955859e-1 8.448305309419e-2 3.754037050664e-2 8.725157441125e-3 4.885311297366e-2 5.680667819222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079008722816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.232872648107e-1 5.445963264640e-1 4.268850442511e-1 6.880680630943e-1 4.170967031453e-1 5.511928873143e-1 2.533816571230e-1 5.726222971485e-1 5.470767519597e-2 4.794038358802e-2 2.218964470850e-3 4.453090009445e-2 5.248055611554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023670886152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855553191225e-1 5.199835066019e-1 3.783281958518e-1 8.113547969757e-1 4.223312528602e-1 5.220651315152e-1 1.943165737630e-1 4.432839401515e-1 5.793047444138e-2 5.725817210890e-2 9.290997590208e-3 3.247047715097e-2 8.950204801903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030675146175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802328432288e-1 5.202498171040e-1 3.898612506071e-1 8.273951603506e-1 3.908613800260e-1 4.587712954025e-1 2.074146782789e-1 5.068844928890e-1 8.361467974417e-2 3.675731126855e-2 1.085076524386e-2 5.093273633795e-2 6.684873569336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018526684916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879483131850e-1 5.255480868939e-1 4.187180734954e-1 8.128199794192e-1 4.015011393521e-1 4.544933905604e-1 1.754941853167e-1 5.298506876153e-1 6.650207001503e-2 3.423976911880e-2 7.167699081012e-3 4.737495689621e-2 5.686833396746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026699134664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885731402692e-1 5.189013222162e-1 4.092163063228e-1 8.327419742420e-1 4.295968854412e-1 5.183726921418e-1 1.682223084240e-1 4.553716256906e-1 4.802742345313e-2 4.680777807531e-2 5.714090481078e-3 3.343974745202e-2 7.171384045483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070534998824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.232692767782e-1 5.413417178141e-1 4.193666553635e-1 7.047487262248e-1 4.295273388713e-1 5.610640809831e-1 2.435566598390e-1 5.497790762736e-1 5.284924911024e-2 4.816768285945e-2 1.943503717645e-3 4.554421035558e-2 4.937682063374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032179290860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347318668452e-1 5.308596717277e-1 4.233328110317e-1 7.453377375003e-1 3.930621055760e-1 5.534791301545e-1 2.339842167805e-1 5.338559760929e-1 5.152724279226e-2 4.671925175452e-2 1.977339613570e-3 3.616846900638e-2 4.714347198494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025882087059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.421445083470e-1 5.306347936486e-1 4.244922085267e-1 7.543110526127e-1 4.083696648628e-1 5.442289785160e-1 2.175407688601e-1 5.265792558305e-1 4.977211419517e-2 4.304029542470e-2 1.996720333230e-3 3.597111924613e-2 4.680060665567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018723106015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.450770901946e-1 5.301910989084e-1 4.065315995913e-1 7.601811812761e-1 4.295481487391e-1 5.265577582027e-1 2.061773920501e-1 5.376531690733e-1 4.688584210363e-2 3.738983403590e-2 1.756835648874e-3 4.196672209081e-2 4.880643410017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037557732324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.373561866517e-1 5.353147599586e-1 4.054042474783e-1 7.327228619977e-1 4.244846648480e-1 5.393638363980e-1 2.258865415420e-1 5.480354733998e-1 5.012550489966e-2 4.056186248589e-2 1.902093226105e-3 4.640572885005e-2 4.999397058784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037381391971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834919931314e-1 5.217299209452e-1 3.963002708880e-1 8.226593389307e-1 3.935377195288e-1 4.371399394919e-1 2.084870851710e-1 5.208349540023e-1 8.619890330123e-2 3.570773889513e-2 1.119844471585e-2 5.406270545415e-2 6.603237751555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000085688767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760470262626e-1 5.321680800661e-1 3.770252013633e-1 7.977393682675e-1 3.955039065253e-1 4.612644020301e-1 1.990089283853e-1 5.287664893366e-1 7.834522471538e-2 3.602986462067e-2 8.842859460969e-3 4.888146047630e-2 6.046287725670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075468847196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.237590718813e-1 5.439500427298e-1 4.297505348683e-1 6.901703040861e-1 4.157219304397e-1 5.539412393512e-1 2.519000285001e-1 5.667375490404e-1 5.374997543990e-2 4.905282536811e-2 2.143534946146e-3 4.390850847511e-2 5.068330206958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022222601425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820732972407e-1 5.224747317918e-1 3.769697521956e-1 8.207221418096e-1 4.195870572983e-1 5.292082345975e-1 1.931377567696e-1 4.414099109017e-1 5.548558467319e-2 5.440534107186e-2 8.163678353388e-3 3.363337540751e-2 8.495173931433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008468129684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795300459364e-1 5.259681730065e-1 3.848765843837e-1 8.211847526880e-1 3.875044238968e-1 4.624192032525e-1 1.935209181753e-1 5.266150270946e-1 7.418090876028e-2 3.656410713508e-2 7.843269271327e-3 4.746876192774e-2 6.079195415600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015199409161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769802476157e-1 5.271967783484e-1 3.860801218497e-1 8.212719053612e-1 3.896854880899e-1 4.500193190879e-1 2.015099975382e-1 5.309827909569e-1 7.612776523242e-2 3.710068984441e-2 8.649703495189e-3 4.907451531371e-2 6.052008642701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022965145211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871326779308e-1 5.222756487650e-1 3.975291183511e-1 8.106063144273e-1 4.272107755107e-1 5.250621775155e-1 1.790136013947e-1 4.490354880763e-1 5.222902103006e-2 5.325847785168e-2 7.018014687997e-3 3.314775438219e-2 7.944607528740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066082603733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.271749616801e-1 5.410108166128e-1 4.235534472607e-1 7.099930183378e-1 4.255228519478e-1 5.554441634920e-1 2.401969784485e-1 5.494611051965e-1 5.209224547849e-2 4.570754930859e-2 2.037695971146e-3 4.479244533011e-2 4.909532466870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019420615887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.393888881110e-1 5.312747845552e-1 4.246268813750e-1 7.453209977705e-1 3.881575938282e-1 5.577345917992e-1 2.256667441572e-1 5.267027942800e-1 5.120855821421e-2 4.610405580931e-2 1.882782081396e-3 3.669720080281e-2 4.465474310255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021569917382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.413355701515e-1 5.317589395593e-1 4.255011935959e-1 7.489199620685e-1 4.108450102916e-1 5.458624733258e-1 2.174956359823e-1 5.251696557155e-1 4.950182831979e-2 4.160362796433e-2 2.109363881336e-3 3.639224469399e-2 4.507441183179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031075066296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.379922584356e-1 5.338098477508e-1 4.105746352704e-1 7.435076462967e-1 4.295366420373e-1 5.326997518628e-1 2.195495942003e-1 5.391316802130e-1 4.697606179688e-2 4.261538333529e-2 1.967351380510e-3 4.331309391952e-2 4.940111979670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055526546638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.349006331113e-1 5.306067383884e-1 3.881195162885e-1 7.546581689223e-1 4.367333532973e-1 5.524686027745e-1 2.404650985557e-1 5.260463863106e-1 5.041370538893e-2 4.335498556079e-2 2.074596287105e-3 4.236192128125e-2 5.332284047148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042044270235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808280558258e-1 5.128936731253e-1 4.294082718179e-1 8.037805548335e-1 3.830462372477e-1 4.810086456741e-1 2.225329592391e-1 4.543799172716e-1 8.207354802296e-2 4.077296046399e-2 1.543892374494e-2 6.015472899607e-2 7.572579397242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994078132348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.505447272084e-1 5.446069888437e-1 3.546817961913e-1 7.636146529346e-1 3.905453872353e-1 5.056831027615e-1 2.096781993499e-1 5.352654547024e-1 8.740639181564e-2 3.840386443275e-2 8.989843811437e-3 4.902528357030e-2 5.563243949090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.096013276014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.186442500022e-1 5.454295602795e-1 4.351768562251e-1 6.859880293665e-1 4.160994574282e-1 5.394488986876e-1 2.664302110524e-1 5.750879715068e-1 5.840178699145e-2 5.161364271839e-2 2.306774142523e-3 4.433946389866e-2 5.704637371492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031290327661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834931133146e-1 5.131437651884e-1 3.803910210418e-1 8.164822950598e-1 4.119156349951e-1 4.928872192612e-1 2.202836851595e-1 4.453502166384e-1 6.680942196853e-2 6.838035986053e-2 1.466695859656e-2 2.739237708239e-2 9.009425949451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009214314108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646293814156e-1 5.386298692179e-1 4.097931947509e-1 7.762082511054e-1 3.840050568060e-1 4.799163863052e-1 2.000159160413e-1 5.122432999691e-1 7.240534597579e-2 3.832395220634e-2 9.902515151827e-3 4.941450130768e-2 7.372664385515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017521383540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694094339514e-1 5.323472565422e-1 3.637613443771e-1 7.958745192089e-1 4.071259400911e-1 5.523740750072e-1 2.157671163595e-1 4.297058429768e-1 6.164688430318e-2 6.243939621922e-2 1.066091617855e-2 2.894832148335e-2 8.746033684130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057049235018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593880968088e-1 5.362996567399e-1 4.279208369218e-1 7.643674888503e-1 4.125383398733e-1 4.926066763804e-1 2.106990193772e-1 5.130259601370e-1 7.516620284306e-2 4.105855352950e-2 7.656444540093e-3 5.090015486779e-2 6.542180414929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020337893161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839375034452e-1 5.281392272238e-1 4.170378664414e-1 8.146704500086e-1 3.937598860805e-1 4.611630993460e-1 1.823255453495e-1 5.237448021756e-1 6.885142378171e-2 3.509015962009e-2 7.104078885348e-3 4.392595181977e-2 6.058789898389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014619418307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767558542608e-1 5.297681684866e-1 3.846386072983e-1 7.857932485372e-1 4.186412274340e-1 5.309717527332e-1 1.941485744776e-1 4.425302872365e-1 5.727197751524e-2 6.049103718586e-2 9.514166937522e-3 3.193901553266e-2 9.215550067190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.121765455226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.412696745384e-1 5.408718006875e-1 4.161648368788e-1 7.648836193529e-1 4.006329920650e-1 4.983059053034e-1 2.566905044458e-1 5.130527662947e-1 9.637024627234e-2 4.466919446736e-2 1.126933635423e-2 6.390757893832e-2 7.367699962711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126754793469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.570966886471e-1 5.272319060094e-1 3.929629910826e-1 7.614141467557e-1 4.210278616679e-1 4.697040096822e-1 2.639681805680e-1 5.158674506336e-1 1.071845958892e-1 4.459507480552e-2 1.522645386624e-2 7.096149279869e-2 7.951394106236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033939428152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760513732167e-1 5.190587515542e-1 3.788292266394e-1 7.986466235637e-1 3.988689422183e-1 4.453274660069e-1 2.247087653287e-1 5.254978503915e-1 8.908026888522e-2 3.740378546592e-2 1.317716010240e-2 5.974409991635e-2 6.754511486268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087462434471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.181045592185e-1 5.415329637464e-1 4.251428174609e-1 7.158182431285e-1 4.217123358379e-1 5.514061499339e-1 2.605809125635e-1 5.520619605553e-1 5.574225000114e-2 4.539424961854e-2 2.186078475371e-3 4.581266381809e-2 5.196725011323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.131257657116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.440624743455e-1 5.387002676336e-1 4.027130100899e-1 7.576746745132e-1 4.089431104135e-1 4.995671184863e-1 2.625109637331e-1 5.077640940973e-1 1.047433626366e-1 4.610307749472e-2 1.289383594632e-2 6.680534205919e-2 7.877632566718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010281978563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591086108238e-1 5.320553526319e-1 3.446312642300e-1 7.948560749730e-1 4.062188528006e-1 5.606715382476e-1 2.258357428234e-1 4.372161656014e-1 5.999841796854e-2 6.194859347192e-2 1.013539849574e-2 3.140616825101e-2 8.619979824383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026579021040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.345770445124e-1 5.317662506851e-1 4.247519601137e-1 7.410304245171e-1 3.987592176825e-1 5.525183037104e-1 2.305712239538e-1 5.299519179618e-1 5.066756572115e-2 4.707046648580e-2 1.975452899542e-3 3.747104186727e-2 4.546815092921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038040825176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370270183330e-1 5.341883813435e-1 4.091267886594e-1 7.341630636428e-1 4.248320925840e-1 5.375736012903e-1 2.257245394568e-1 5.482584709242e-1 4.942432336960e-2 4.130229088574e-2 1.798020339223e-3 4.520364093090e-2 4.941859341619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017876808466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.578803088670e-1 5.298820129475e-1 3.517036126994e-1 7.932513143722e-1 3.983197386528e-1 5.487106759804e-1 2.366725408509e-1 4.363613292252e-1 6.327055173660e-2 6.690327541046e-2 1.163799748476e-2 3.019293461302e-2 9.309051562549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.144969096792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.523400474600e-1 5.268736755187e-1 4.090610184907e-1 7.582852763200e-1 4.111631579445e-1 5.007396726968e-1 2.680014529356e-1 5.025798813259e-1 1.034409700569e-1 4.561448944993e-2 1.483596538390e-2 6.984329658388e-2 8.219019262507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026181768735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805195434613e-1 5.244544552461e-1 3.849118979072e-1 8.194222262115e-1 3.973338047678e-1 4.339382101487e-1 2.094861313245e-1 5.255492589199e-1 8.612269916690e-2 3.546087291363e-2 1.103758485917e-2 5.318931515036e-2 6.475576865812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022483283698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827169130894e-1 5.240192500178e-1 3.903873887069e-1 8.136778630099e-1 4.285651575435e-1 5.293656951566e-1 1.859999583636e-1 4.369564410249e-1 5.551543161155e-2 5.405293006787e-2 7.562644276092e-3 3.241298367422e-2 8.125062715536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126757655594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547096870087e-1 5.260474160937e-1 4.085556549968e-1 7.638811553356e-1 4.161981631537e-1 4.978517525955e-1 2.576163277401e-1 4.972300342078e-1 9.883008729157e-2 4.384603436485e-2 1.350335561921e-2 6.636173536235e-2 8.212625182396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106114896019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.425545138025e-1 5.459635815049e-1 4.153873213952e-1 7.591522550138e-1 4.006569022201e-1 5.132987332626e-1 2.494030809595e-1 4.962963791886e-1 8.765616004914e-2 4.422662837907e-2 1.094612963558e-2 6.120897295136e-2 7.936423765690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002949332106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771710072708e-1 5.300881120972e-1 3.934108470367e-1 8.042077994337e-1 3.927557008362e-1 4.630351731253e-1 1.887496439789e-1 5.303748448978e-1 7.164672623922e-2 3.620608701557e-2 7.380915000240e-3 4.799129480557e-2 5.993118036861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065886398083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.265938050486e-1 5.375179278734e-1 4.257860409174e-1 7.203203306793e-1 4.218694136423e-1 5.543962800854e-1 2.412509142317e-1 5.496227226380e-1 5.217955235956e-2 4.260185840826e-2 2.059086636181e-3 4.316108991725e-2 4.852737564550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.114243414547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.411402965629e-1 5.428156039983e-1 4.189509307540e-1 7.638149118044e-1 3.923811829912e-1 4.973210132893e-1 2.550498976071e-1 5.170384692595e-1 9.180815170513e-2 4.432773260426e-2 1.075585421363e-2 6.303998535827e-2 7.579938439846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016692036050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567538153205e-1 5.322035798556e-1 3.484628672143e-1 7.945833634783e-1 4.000722317947e-1 5.542431715463e-1 2.338222243290e-1 4.353697824433e-1 6.223111900696e-2 6.480600160725e-2 1.098974531135e-2 3.127397745150e-2 9.188015669100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030480367072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.323230940405e-1 5.335727502506e-1 4.232508991827e-1 7.385103203112e-1 4.001659232836e-1 5.516390122697e-1 2.342849026114e-1 5.318540109782e-1 5.133271567474e-2 4.744726673083e-2 1.922733137031e-3 3.752211364051e-2 4.665462496115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047514303757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282976795100e-1 5.378821903998e-1 4.051616616438e-1 7.163727023629e-1 4.226158153505e-1 5.405588856546e-1 2.430591568707e-1 5.550402005864e-1 5.152105242885e-2 4.492116790477e-2 1.978609798108e-3 4.867582896159e-2 5.142935228455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012394034859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569560069646e-1 5.398374380469e-1 3.566336309384e-1 7.887232430367e-1 4.026514747018e-1 5.670346300152e-1 2.204736895245e-1 4.334807780516e-1 6.059800129718e-2 6.020022258020e-2 9.744207154942e-3 3.135251863493e-2 8.470819391169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.129428167941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.602792119339e-1 5.197232373943e-1 4.028418855607e-1 7.659125183424e-1 4.239714426051e-1 4.653461968286e-1 2.578570440847e-1 5.241024614486e-1 1.041509988619e-1 4.257139222939e-2 1.416834658478e-2 7.207887851890e-2 7.642455354762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042278808903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854803048635e-1 5.107976326768e-1 3.893663645064e-1 8.360901708864e-1 4.051871249558e-1 4.148470940467e-1 2.217903457131e-1 5.162894846354e-1 8.741840593990e-2 3.408048021355e-2 1.297561882622e-2 5.737613531590e-2 7.057964632333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018662477598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745704935964e-1 5.290251511747e-1 3.861208791366e-1 7.872577313177e-1 4.148369827612e-1 5.273526757676e-1 1.986447578156e-1 4.439301553763e-1 5.981033888712e-2 6.035773566186e-2 9.738938412570e-3 3.287523933182e-2 9.414139835881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062668410903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.431019311628e-1 5.501238608926e-1 3.985432865693e-1 7.311398203099e-1 4.228815367768e-1 4.699212893541e-1 2.312915701179e-1 5.340591779256e-1 1.024138062908e-1 4.409895127541e-2 1.227033801720e-2 5.973507062024e-2 6.308777159039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080640754115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.528154510702e-1 5.422645229389e-1 4.170751784814e-1 7.769618460472e-1 4.056978979493e-1 4.911289992344e-1 2.234419052430e-1 5.250991986205e-1 8.183869680426e-2 3.992385150683e-2 7.977354818000e-3 5.213523674507e-2 6.428061465568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000945914097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765020178009e-1 5.324898789622e-1 3.998620153162e-1 7.927315258109e-1 3.896280900676e-1 4.679015896659e-1 1.889250407433e-1 5.314980355885e-1 6.965863539363e-2 3.807465780269e-2 7.212133077924e-3 4.573681591478e-2 6.072547795245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059649139773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.316373504611e-1 5.373456614439e-1 4.257646609044e-1 7.205276200408e-1 4.274576487231e-1 5.512506933017e-1 2.334008804601e-1 5.470971389069e-1 5.162573419463e-2 3.830179954843e-2 2.182504158953e-3 4.291179990839e-2 5.014564772088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055239627204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616696589969e-1 5.384650921515e-1 4.219991357886e-1 7.641829218916e-1 4.243322738576e-1 4.907718065281e-1 2.055009629811e-1 5.209749509012e-1 7.379998134509e-2 3.745992854965e-2 7.082966570588e-3 4.962303322510e-2 5.937691441721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002528861000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793763051404e-1 5.323534371886e-1 3.823544312174e-1 7.933485529935e-1 4.236405161160e-1 5.537173111556e-1 1.858172221157e-1 4.405336819744e-1 5.403954705545e-2 5.003641677028e-2 7.349782346241e-3 2.914482035151e-2 7.081683657527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011208802848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.458984161718e-1 5.319412993070e-1 4.289446840667e-1 7.462549995456e-1 4.075642925893e-1 5.438094979322e-1 2.068374966876e-1 5.251567290299e-1 5.019074163489e-2 4.123348330575e-2 1.797890695997e-3 3.495703296396e-2 4.662223891728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020101965403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456162836302e-1 5.340540916024e-1 4.164321480749e-1 7.302962197416e-1 4.338357789324e-1 5.368120587121e-1 2.041367359805e-1 5.366416671992e-1 4.824035393232e-2 4.331437928108e-2 1.741059743172e-3 4.004561535331e-2 4.893557322015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077292927652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.302442780626e-1 5.367604042158e-1 4.329054850946e-1 7.265128269626e-1 4.210936784270e-1 5.444276837545e-1 2.435180147759e-1 5.532817455743e-1 5.247275195023e-2 4.457317032086e-2 2.255973339454e-3 3.915710618150e-2 5.008980899268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016622137773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.518950349099e-1 5.227126463222e-1 4.275316999800e-1 7.778360429654e-1 4.152367982428e-1 5.365927465613e-1 2.024918131214e-1 5.094424057112e-1 4.994702043987e-2 4.132830056624e-2 1.980137554683e-3 3.566263038588e-2 4.396486101240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969664297747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.517941261532e-1 5.479441606328e-1 3.958918580257e-1 7.397300857772e-1 4.236489282505e-1 5.568787202313e-1 1.963791889337e-1 4.609102665217e-1 5.187679512213e-2 5.619089973399e-2 7.223252052035e-3 3.111918440591e-2 5.007683190673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003451419427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.098172508745e-1 5.829875087067e-1 3.930810940150e-1 6.513705385651e-1 4.103518442971e-1 4.991936729225e-1 2.447063387492e-1 5.429474597693e-1 6.852453595056e-2 5.232717944706e-2 2.668585210361e-2 6.268711859886e-2 5.877102542708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984163369838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754172319093e-1 5.344035794543e-1 3.960290110702e-1 7.697623338067e-1 4.292730240801e-1 5.184855740538e-1 1.822728641538e-1 4.590165207209e-1 4.827144547412e-2 5.908366954370e-2 9.932605316107e-3 3.030237440853e-2 7.191313584709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969160393050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596050080146e-1 5.479639715421e-1 4.130168652103e-1 7.208393761902e-1 4.116368215691e-1 4.674220852897e-1 1.915029883235e-1 5.233841235821e-1 6.850342107958e-2 4.306972454039e-2 1.126937120415e-2 5.416310656004e-2 5.678352994413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026761808726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536349397862e-1 5.448398803352e-1 4.213402038527e-1 7.330991628822e-1 3.891416922544e-1 4.900630698697e-1 2.250109496489e-1 5.176736833967e-1 7.956989314732e-2 3.872245495062e-2 1.554436572372e-2 5.499921473239e-2 6.312229814560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997225463700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643037318888e-1 5.406933608160e-1 3.920347543879e-1 7.599375157226e-1 4.430350205975e-1 5.283267064051e-1 2.018741537524e-1 4.304872339540e-1 5.407551527123e-2 6.853968170857e-2 1.376765785633e-2 2.805802821067e-2 7.209210312931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029336400525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.466797788132e-1 5.279999327802e-1 4.099023412573e-1 7.596346881061e-1 4.339875560863e-1 5.255318551169e-1 2.107720076523e-1 5.376106555820e-1 4.682669369125e-2 3.722433536161e-2 1.840269609029e-3 4.120249093514e-2 5.012379553319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995215355151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780485606462e-1 5.342375393043e-1 4.345137141408e-1 7.747369520887e-1 4.128592739609e-1 4.526918271120e-1 1.840098166841e-1 5.080048058857e-1 6.274777346282e-2 3.486894480869e-2 9.932547443713e-3 5.210948614403e-2 5.645411346888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016953024068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.492615649274e-1 5.454883843856e-1 4.335204066252e-1 7.281561247103e-1 4.286932395433e-1 4.736322900619e-1 2.075426219241e-1 5.072252029791e-1 6.918832508792e-2 3.658409534635e-2 1.174674050542e-2 6.426708713383e-2 6.164694083756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042311275887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.501740127561e-1 5.392576862922e-1 4.219382991887e-1 7.541596876231e-1 4.340121486160e-1 4.970861856878e-1 2.077797462010e-1 5.323248847704e-1 5.976071791943e-2 3.763060086325e-2 5.978432709466e-3 4.807646890379e-2 5.413240435564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063861612440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.290038149741e-1 5.402763240013e-1 4.330515685459e-1 7.072029085063e-1 4.226090164824e-1 5.514389055709e-1 2.359025091933e-1 5.536816353637e-1 5.250341992146e-2 4.531071057824e-2 2.069914529214e-3 4.033039836466e-2 5.048048640892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010014775152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.492358087030e-1 5.253195543264e-1 4.240094294436e-1 7.753173281411e-1 4.155252807321e-1 5.423726651442e-1 1.999491113167e-1 5.096649011000e-1 5.091166044825e-2 3.706255527712e-2 1.753539624215e-3 3.460074189263e-2 4.429219900284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973356726468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726592240147e-1 5.377144557992e-1 4.076888050925e-1 7.400678955294e-1 4.340647258572e-1 5.487043107075e-1 1.752262269757e-1 4.644038432842e-1 4.961502761685e-2 5.075363796014e-2 5.106166090711e-3 3.369307759510e-2 5.365932994492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031272257675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.374340990121e-1 5.459975246356e-1 4.189337375392e-1 7.335535690227e-1 4.314484677743e-1 4.863593280861e-1 2.156020562948e-1 5.416087764225e-1 6.196014719877e-2 4.500823650969e-2 8.141892192995e-3 5.127742015616e-2 5.394700283004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987016608702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709056190516e-1 5.404445664727e-1 4.048471328754e-1 7.506570446625e-1 4.342894981354e-1 5.239584115732e-1 1.825452407300e-1 4.571562653917e-1 5.073200539639e-2 5.895110906318e-2 1.003289276570e-2 3.200316938104e-2 7.049365320343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969884180746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771275238315e-1 5.391397995265e-1 4.157775130080e-1 7.587244281006e-1 4.060890423156e-1 4.756127695233e-1 1.775785051755e-1 5.101456490890e-1 6.335301646999e-2 3.679273267588e-2 8.636800601388e-3 4.659015072762e-2 5.431624970128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032284066319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.512277460998e-1 5.392599470611e-1 4.304709712841e-1 7.533897459279e-1 4.276017277796e-1 4.767803438197e-1 2.071940941257e-1 5.184013973478e-1 6.480837817939e-2 3.607301239815e-2 8.944306635905e-3 5.913307951420e-2 5.899931614552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983094198899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633391018570e-1 5.453451046359e-1 3.928949906303e-1 7.449109905248e-1 4.389892794875e-1 5.285658960367e-1 1.947679073871e-1 4.416736109515e-1 5.279519495329e-2 6.636714835088e-2 1.288335245851e-2 3.010550415340e-2 7.045611747180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029174118844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456649660774e-1 5.260791969873e-1 4.004925357314e-1 7.782322253787e-1 4.237484256627e-1 5.236259955856e-1 2.173290045948e-1 5.381085172065e-1 4.668061393724e-2 3.763146746638e-2 1.792949928577e-3 3.990920280537e-2 4.987901748226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982431673952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667725925407e-1 5.431538020457e-1 4.145816143985e-1 7.453249011801e-1 4.073986228061e-1 4.477308467139e-1 1.979960134398e-1 5.194364978418e-1 6.896289668318e-2 4.167676619287e-2 1.415727376190e-2 5.680379603195e-2 5.843605031527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039547559770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.401059325674e-1 5.446073944112e-1 4.195231640882e-1 7.324289239736e-1 4.158156630203e-1 4.716765492265e-1 2.338273178649e-1 5.209826482832e-1 7.562972396545e-2 4.073334139098e-2 1.608180964780e-2 6.561185791569e-2 6.252323341475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022038992955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.278483377860e-1 5.607947269137e-1 4.038997069749e-1 7.096073666662e-1 4.172594257227e-1 4.885879204891e-1 2.296138006781e-1 5.479393223854e-1 6.673208998102e-2 4.785050259464e-2 1.076357203734e-2 5.515050733122e-2 5.599171339453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077926633679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285141755525e-1 5.408998384670e-1 4.362011706923e-1 7.176667742677e-1 4.181390798913e-1 5.466177029893e-1 2.453346522922e-1 5.518551894761e-1 5.550358029961e-2 4.451119572589e-2 2.339166008218e-3 3.921645172706e-2 5.112765628981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012673358279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.459446219975e-1 5.273638428555e-1 4.247674970258e-1 7.647940734639e-1 4.161829820514e-1 5.452624155910e-1 2.037789588324e-1 5.118208473242e-1 5.067040777122e-2 4.001417027856e-2 1.869313116023e-3 3.632403019818e-2 4.388019777293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976806490893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688152330512e-1 5.375330928184e-1 4.044467223051e-1 7.455320195064e-1 4.377417537214e-1 5.487078883889e-1 1.781286587661e-1 4.604304770026e-1 4.944369454140e-2 5.238249767179e-2 5.317724032368e-3 3.542234426188e-2 5.290438482564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057605076481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601487381913e-1 5.282788447745e-1 4.291000934915e-1 7.851323343035e-1 4.321773863186e-1 4.930180306365e-1 2.041636727548e-1 5.279532475110e-1 5.696537063435e-2 3.599059170279e-2 5.326923011826e-3 4.692711691906e-2 5.242272623147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978685932232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709190550021e-1 5.420661291676e-1 3.984557191898e-1 7.304329705117e-1 4.366657470288e-1 5.261796562669e-1 1.821261710302e-1 4.652840927480e-1 5.079655117114e-2 5.889273403928e-2 1.126585247463e-2 3.101387507286e-2 7.458737852925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964070374000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688779511091e-1 5.470155106287e-1 4.051374364822e-1 7.293033527825e-1 3.986419912690e-1 4.760366744918e-1 1.945151169058e-1 5.131567566920e-1 7.112194681939e-2 3.683775917625e-2 1.302718107620e-2 5.403151791267e-2 5.636717865389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013868694956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456291245541e-1 5.483682192478e-1 4.253789238399e-1 7.239119458897e-1 4.293974209742e-1 4.682500462441e-1 2.092293869304e-1 5.112344936349e-1 7.173771465835e-2 4.160441932142e-2 1.324107759310e-2 6.376477999769e-2 6.212114207076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989920351195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707157273149e-1 5.403195821251e-1 4.002443970262e-1 7.452211142465e-1 4.442418490364e-1 5.243637763665e-1 1.955818839384e-1 4.398463049933e-1 5.422936365190e-2 6.428006787368e-2 1.271828549730e-2 2.742810708683e-2 7.072989203778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037758975587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.503480932344e-1 5.236966801830e-1 4.116566904835e-1 7.836655456355e-1 4.356499801545e-1 5.261924484173e-1 2.054524439168e-1 5.292473126164e-1 4.741064137426e-2 3.567880601943e-2 1.716853077538e-3 3.821247110389e-2 4.883100937081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989157213413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766799349190e-1 5.389488464259e-1 4.377403071566e-1 7.521387638619e-1 4.103493441605e-1 4.574130516924e-1 1.801987976914e-1 5.127328475705e-1 6.582286122985e-2 3.541357024284e-2 1.031468217506e-2 5.447483487257e-2 5.692937141401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002755341767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561208735564e-1 5.428035678872e-1 4.414110409128e-1 7.353929159333e-1 4.256446282327e-1 4.714543941157e-1 1.968413962185e-1 5.029496931056e-1 6.608717452279e-2 3.701839914846e-2 1.082746638972e-2 5.622778893252e-2 5.997600281122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045178292716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.590444768900e-1 5.311888826629e-1 4.286783643236e-1 7.508254973649e-1 4.417664512397e-1 5.079964154767e-1 2.057136596356e-1 5.282166478705e-1 5.298711525192e-2 3.760027460315e-2 4.239371304970e-3 4.567380383822e-2 5.124733225340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964968165602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.337982546155e-1 5.766355214584e-1 4.297726501565e-1 6.664379417945e-1 4.237644010188e-1 4.539736477983e-1 2.061008262865e-1 5.201974771788e-1 6.030030345337e-2 4.448758691797e-2 2.809575556937e-2 6.435890574259e-2 5.704489361122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966877544640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.527169524470e-1 5.562708881850e-1 4.179595261243e-1 7.108738336656e-1 4.421712647488e-1 5.312885180668e-1 1.831689932728e-1 4.635614072857e-1 5.117038384637e-2 6.109018444044e-2 1.014396923318e-2 3.141248281582e-2 5.504914050833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043215686894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611182999731e-1 5.165323014680e-1 4.528302181629e-1 7.903574141540e-1 4.268874278968e-1 5.159353011003e-1 1.945395444165e-1 5.150686286541e-1 4.971351237610e-2 3.626514281934e-2 2.007948533666e-3 3.520702542034e-2 4.675292191920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999206393615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685863584873e-1 5.179371597963e-1 4.300833218877e-1 7.892232383831e-1 4.262965176635e-1 5.007252056609e-1 1.802568942339e-1 5.178288164679e-1 4.509597638459e-2 3.836513435892e-2 1.775835558956e-3 3.601752751312e-2 4.701440721900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043170053469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.484035567943e-1 5.238875352980e-1 4.399051394468e-1 7.605802504936e-1 4.252337551991e-1 5.360074591350e-1 2.121743309797e-1 5.157755011881e-1 4.948955453176e-2 4.264074918717e-2 1.931540957933e-3 4.085814245515e-2 4.628253780207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037004816885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.555964679039e-1 5.189852009957e-1 4.269907022765e-1 7.869001562421e-1 4.330171635449e-1 5.189706548567e-1 2.049750805677e-1 5.197697339446e-1 4.924992239766e-2 3.808641995488e-2 2.382654456225e-3 3.440408083653e-2 4.767657890717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993707650320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661087633146e-1 5.218756948757e-1 4.293288591880e-1 7.721715603097e-1 4.307576281039e-1 5.126518493370e-1 1.783871971594e-1 5.122586863738e-1 4.731962711175e-2 4.073555042590e-2 1.688034124371e-3 3.486514904863e-2 4.555905094763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053265265751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415646071875e-1 5.334715961633e-1 4.483479470553e-1 7.310538551514e-1 4.129857823975e-1 5.328355445556e-1 2.253763876907e-1 5.427519317621e-1 5.177015161596e-2 4.530661959050e-2 2.035012915806e-3 3.509879623667e-2 5.066703342911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955212882581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542632760583e-1 5.569491972257e-1 4.378095653349e-1 7.050224324386e-1 4.075227478889e-1 4.860802061304e-1 1.882281031519e-1 4.940356471823e-1 5.843887683741e-2 3.529010659997e-2 1.192348335748e-2 6.292323528060e-2 5.672600509451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041697811068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.566571636252e-1 5.175332585495e-1 4.180944427741e-1 7.917905544551e-1 4.357093613157e-1 5.230727080709e-1 2.057948860031e-1 5.235081820485e-1 4.832243450174e-2 3.481182058964e-2 1.924770194520e-3 3.610273520243e-2 4.837549373784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979206945614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725096641243e-1 5.216933312567e-1 4.237218272007e-1 7.631951768299e-1 4.231758115464e-1 5.143547608574e-1 1.748059258629e-1 5.172628417067e-1 4.646975775534e-2 3.940344163870e-2 1.765549791213e-3 3.422631075255e-2 4.662254629152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994237936874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696688463990e-1 5.205871223246e-1 4.286446164337e-1 7.713776344820e-1 4.281297972735e-1 5.072904867489e-1 1.783399732848e-1 5.207731651412e-1 4.554455933484e-2 3.619305543922e-2 1.801768837840e-3 3.839681384473e-2 4.749009733000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962044097458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549654256015e-1 5.562630071619e-1 4.394139328752e-1 7.065047999050e-1 3.996574159926e-1 4.919977875845e-1 1.986309516722e-1 4.695010979669e-1 6.443132913396e-2 3.811098323988e-2 2.016236701590e-2 6.412435182311e-2 5.828064748488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980611278309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536506613485e-1 5.581278048196e-1 4.245605822186e-1 6.976945789844e-1 4.637415924608e-1 4.942078783885e-1 1.964375010606e-1 4.436628139726e-1 5.486212051389e-2 7.740017857508e-2 2.260318934296e-2 2.873944349049e-2 6.492293313301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060172412841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.506782053363e-1 5.199240743304e-1 4.494259256184e-1 7.873361498035e-1 4.216928574814e-1 5.167573535346e-1 2.123227476980e-1 5.285432868153e-1 4.987374614619e-2 3.246435230202e-2 2.439563256370e-3 3.940888855715e-2 4.930526196114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993958835144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654288819432e-1 5.204112557817e-1 4.285028414842e-1 7.802399835371e-1 4.234715271008e-1 4.995290425169e-1 1.823693825245e-1 5.238940188879e-1 4.483435481305e-2 3.676796459472e-2 1.804973446437e-3 3.926098962276e-2 4.744361889017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033718823857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.502246537597e-1 5.231873633603e-1 4.348954598848e-1 7.628193516245e-1 4.185844780912e-1 5.397173184549e-1 2.094064472870e-1 5.154312497216e-1 5.012930523664e-2 4.173385176663e-2 1.756016534115e-3 3.946993944357e-2 4.636338869153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036654203218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.521815201521e-1 5.230317915212e-1 4.125658611657e-1 7.771199762029e-1 4.462641755283e-1 5.348587881349e-1 2.046959808171e-1 5.117535188637e-1 4.959039023567e-2 3.855546925361e-2 1.984357230596e-3 3.549930804129e-2 4.855306607057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994738385543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635850170162e-1 5.223955434002e-1 4.298410105265e-1 7.705420528750e-1 4.301192124850e-1 5.136994839902e-1 1.817004981006e-1 5.137316894382e-1 4.707272531052e-2 3.928702929654e-2 1.736292340068e-3 3.537082333118e-2 4.565700743320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054630611138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.403287962433e-1 5.338122001392e-1 4.483407028866e-1 7.281852710200e-1 4.143347349954e-1 5.335238342152e-1 2.273959589477e-1 5.413300458066e-1 5.216203770111e-2 4.751117119482e-2 1.971725177458e-3 3.553951817153e-2 5.019461463875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969462422251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.498822762483e-1 5.584645250402e-1 4.359351393364e-1 7.044055016932e-1 4.078115079100e-1 4.830265675287e-1 2.070257861874e-1 4.736941487112e-1 6.368001314701e-2 3.968382009211e-2 2.323129705740e-2 6.458264695089e-2 5.803919234859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036130060749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.559268143645e-1 5.212857127454e-1 4.182975141635e-1 7.736618354238e-1 4.381940964530e-1 5.297005260880e-1 2.061939454184e-1 5.179423036412e-1 5.010832888340e-2 3.851570227408e-2 2.189078740775e-3 3.568373246577e-2 4.843047008769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984652107664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707667906824e-1 5.205788453157e-1 4.228302979282e-1 7.728383813905e-1 4.225222008813e-1 5.145016920388e-1 1.779019414872e-1 5.151886409020e-1 4.663877513644e-2 3.823707616628e-2 1.811052816704e-3 3.459819855530e-2 4.623821436350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999848322239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675970391762e-1 5.205414083438e-1 4.322848659904e-1 7.744183820316e-1 4.316559930988e-1 5.051769921434e-1 1.789853342251e-1 5.197656276976e-1 4.575175237657e-2 3.577876238289e-2 1.771461143819e-3 3.907607429410e-2 4.704462933529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960932561460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567578507785e-1 5.536825821690e-1 4.401717604557e-1 7.128763165304e-1 4.052789588661e-1 4.843993580658e-1 1.833405599237e-1 5.135957738706e-1 5.575778701743e-2 3.690234825702e-2 8.830668660257e-3 5.511492678329e-2 5.422367008264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975344859662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.516151951190e-1 5.604163758006e-1 4.171661809215e-1 6.934658946098e-1 4.489523759131e-1 5.051192282309e-1 1.959538960129e-1 4.552969862119e-1 5.385346798107e-2 7.626797264552e-2 2.026984031942e-2 3.056799376724e-2 6.639945212870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054724184974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567662476310e-1 5.169802584774e-1 4.471920508757e-1 8.004340805733e-1 4.241759577084e-1 5.105138800395e-1 2.049949174074e-1 5.237257224371e-1 4.863472408729e-2 3.251963056621e-2 2.208622151429e-3 3.762303349008e-2 4.895505952904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992473861676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.638844947700e-1 5.229349545860e-1 4.297601144015e-1 7.689482925124e-1 4.262053868126e-1 5.020796573748e-1 1.815633427725e-1 5.239149975975e-1 4.478589829301e-2 3.686279713718e-2 1.792502017316e-3 4.153686650633e-2 4.820455689462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037433156629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.514487775618e-1 5.233890707292e-1 4.430517328719e-1 7.668850550579e-1 4.172078014928e-1 5.353082705893e-1 2.072394636961e-1 5.191491090255e-1 5.105072079060e-2 3.758992689539e-2 1.862009088169e-3 3.670109118573e-2 4.655012764403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028142870317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.505751712787e-1 5.246214353491e-1 4.184044844918e-1 7.638589444838e-1 4.425792938767e-1 5.272322673999e-1 2.019538303511e-1 5.256198405509e-1 4.741551815636e-2 3.760350978700e-2 1.726133318345e-3 3.766666291860e-2 4.888577835469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001555629903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634341341465e-1 5.198789982303e-1 4.312971147981e-1 7.870008533902e-1 4.290842940491e-1 5.091613562110e-1 1.822078366691e-1 5.136574447663e-1 4.635579969091e-2 3.682482298778e-2 1.783731857572e-3 3.482309786067e-2 4.604614524514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056244942194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354377285865e-1 5.367356360557e-1 4.560532156172e-1 7.163819531443e-1 4.079642934888e-1 5.225804814953e-1 2.330832846442e-1 5.538027860784e-1 5.183889246696e-2 4.592960429494e-2 2.199909753465e-3 4.174313322217e-2 5.249402334629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991158532577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761559139351e-1 5.308352796280e-1 4.386420651808e-1 7.621949714902e-1 4.215319304893e-1 4.838765428353e-1 1.759363050064e-1 5.201779819946e-1 5.001552895410e-2 3.558610198770e-2 4.149784276301e-3 4.273692278194e-2 4.931920401704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008770144511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592870394208e-1 5.239815499535e-1 4.254162414284e-1 7.624257443400e-1 4.356136985642e-1 5.163703739817e-1 1.862098125374e-1 5.268846422356e-1 4.716623474689e-2 3.586060296538e-2 1.682975427755e-3 3.959761581039e-2 4.827361309949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984750008133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756132104961e-1 5.163695415654e-1 4.147181490947e-1 7.936426715545e-1 4.173533662860e-1 5.127745000715e-1 1.778181109093e-1 5.136076898254e-1 4.625033609585e-2 3.500867777006e-2 1.713513145171e-3 3.339020893207e-2 4.649003238725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996889771513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704395412365e-1 5.209041214878e-1 4.273992358973e-1 7.727898860878e-1 4.318271345660e-1 5.076061098599e-1 1.761127318307e-1 5.218813895349e-1 4.520428833818e-2 3.442136441713e-2 1.674348578877e-3 3.857857909944e-2 4.805104057813e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.035664130231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.394631667383e0 3.032114915257e-1 1.166555986347e0 1.756568280518e0 1.267649979872e0 1.098358572102e-1 -1.193573610746e-1 8.121421985057e-2 1.865672932756e-2 1.412754335977e-2 1.133661225531e-2 1.348011240378e-2 1.775301125355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.013132208934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.417230119037e0 2.896457871081e-1 1.113674114014e0 1.879530934520e0 1.090615557947e0 1.242620600372e-1 -1.366762388895e-1 1.487311364562e-1 2.381374995353e-2 1.391700863546e-2 1.285965063551e-2 1.395120801229e-2 2.157712146663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005428921044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.410792423636e0 2.962601966494e-1 1.109045754483e0 1.851437549702e0 1.111250935851e0 1.284282498094e-1 -1.281958156276e-1 1.404220036587e-1 2.335491417943e-2 1.413975831152e-2 1.294427093181e-2 1.387146225860e-2 2.167721720056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.869802287358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.385754012351e0 3.346399162507e-1 9.097917111525e-1 1.877121559288e0 8.422420017637e-1 2.316532497288e-1 -6.589305286897e-2 2.442947679071e-1 2.996182844776e-2 1.613931618524e-2 1.649442200836e-2 1.616081561133e-2 3.144173953275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.886104438184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.388232123779e0 3.295313183253e-1 9.333475158619e-1 1.878355957044e0 8.740919935629e-1 2.233240333033e-1 -7.538152792369e-2 2.273024227750e-1 2.925088484731e-2 1.572826939034e-2 1.584497167784e-2 1.594845138453e-2 3.052802415653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.900409288866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.413262518250e0 3.130297676374e-1 8.845657151242e-1 1.907278718300e0 9.170794096746e-1 2.207507046645e-1 -8.681248553943e-2 2.259140181037e-1 2.926276165585e-2 1.581943907271e-2 1.539159207331e-2 1.588598107662e-2 2.898114877260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.539805808419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.088170212872e0 5.296578165568e-1 5.385680255593e-1 1.611603346390e0 5.191637393106e-1 5.036046669197e-1 1.023132457534e-1 4.835863074820e-1 4.559158245689e-2 2.673771756805e-2 1.613907966144e-2 2.625633521887e-2 4.841373266906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.515951405142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.076799018291e0 5.412655123714e-1 5.350890527096e-1 1.596917335789e0 4.641378699490e-1 4.898639768256e-1 1.105833352590e-1 5.364506386918e-1 4.757383069712e-2 2.659014835071e-2 1.623638267665e-2 2.662697083867e-2 4.781733269205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.540866385921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.090030225410e0 5.290446014108e-1 5.587604405971e-1 1.596943380553e0 5.048042933304e-1 5.142840772866e-1 1.066764577443e-1 4.775862373458e-1 4.546648684122e-2 2.606256323885e-2 1.574387795366e-2 2.613830913201e-2 4.932543507696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.512224462183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.104969543307e0 5.307830142737e-1 4.992708981461e-1 1.612173033220e0 4.577457794436e-1 4.942555961064e-1 1.048254131047e-1 5.436040883964e-1 4.770192985582e-2 2.675849194922e-2 1.600915199978e-2 2.673296635429e-2 4.739455602524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.508917387236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.090335068163e0 5.381168298096e-1 5.125876586930e-1 1.603641626095e0 4.509682622749e-1 5.005573542061e-1 1.115199791112e-1 5.351774196068e-1 4.754686684775e-2 2.695031830914e-2 1.593998252456e-2 2.725995432228e-2 4.831606727162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.629291093159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.140977114121e0 4.838443984061e-1 6.284526261542e-1 1.661899024632e0 6.355624138246e-1 4.119086009068e-1 6.297309514827e-2 4.535980401983e-1 4.436194922013e-2 2.359486135975e-2 1.611862848086e-2 2.303336563072e-2 4.296697507517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.617536178997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.079413625048e0 5.032174656605e-1 7.300783679216e-1 1.600468597971e0 5.975894664502e-1 3.744127721483e-1 7.655941524208e-2 5.078231197626e-1 4.356447463722e-2 2.220705580557e-2 1.564954326401e-2 2.222013540102e-2 4.433213968523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.591983489600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.077024369532e0 5.173849968210e-1 6.813768121672e-1 1.609764065690e0 5.530457969942e-1 3.981930640145e-1 8.555845432975e-2 5.162026453991e-1 4.586483892852e-2 2.376865118676e-2 1.625991421790e-2 2.360878353635e-2 4.393109678217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.535579745687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.096458785903e0 5.315131680540e-1 5.857053777418e-1 1.619552779854e0 4.497112822310e-1 4.640913604977e-1 1.035250007945e-1 5.227867148189e-1 4.746644187573e-2 2.664115707839e-2 1.642039796223e-2 2.603985524625e-2 4.566742362856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.570858693887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.138040125216e0 5.068879541513e-1 5.632790494989e-1 1.643171386052e0 5.319309656799e-1 4.523899662838e-1 9.475411467094e-2 4.803907387540e-1 4.635088278651e-2 2.528140330577e-2 1.629015375952e-2 2.588710175251e-2 4.620485197570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.566222996656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.144466231644e0 5.051961532244e-1 5.569002527038e-1 1.635855967691e0 5.227796988962e-1 4.522312028619e-1 9.378960886375e-2 4.956804412080e-1 4.742197040628e-2 2.490937331263e-2 1.623508767463e-2 2.584341462112e-2 4.491359354794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.610698558060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.124028131398e0 4.930970046086e-1 6.314258951944e-1 1.643212728655e0 6.006575015147e-1 4.139204210803e-1 7.508235470703e-2 4.771695266312e-1 4.532800733308e-2 2.346466579743e-2 1.595051862522e-2 2.321682296075e-2 4.414497955467e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-5.218427467433e-2" y3="-5.539262850369e-2" z3="-1.817000918430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257660636992e0" y3="6.123789238640e-1" z3="-2.366827400826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.046706651045e0" y3="1.939636882760e0" z3="7.359131150351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.463674036548e-2" y3="2.816069794223e0" z3="4.417361157118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.531026602251e0" y3="-1.751287462534e-1" z3="6.728219188591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.045276581019e0" y3="6.549683432671e-1" z3="7.577720444279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187284879820e0" y3="2.183958614632e0" z3="4.662314655131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469796098973e0" y3="2.971612677933e0" z3="2.531454139581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943243436391e0" y3="-3.415088825852e-2" z3="-3.757495156084e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.829083622481e0" y3="6.385306821699e-1" z3="3.925778269554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721706754884e0" y3="2.119722545821e0" z3="8.477234413529e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.757188251494e0" y3="2.910098600264e0" z3="5.967170189571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.330774447668e0" y3="-4.251051514361e-2" z3="-1.124172595214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122235047292e0" y3="6.285910798004e-1" z3="-2.632491127489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.255268333877e0" y3="1.935844514418e0" z3="8.001026614369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459178171651e0" y3="2.823607463976e0" z3="4.825990454626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.891370919144e0" y3="-1.777625332360e-1" z3="6.603406436461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.419362048616e0" y3="6.648114220374e-1" z3="6.440507328607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.547683716097e0" y3="2.173169837969e0" z3="3.717162111935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832276643187e0" y3="2.970712344949e0" z3="2.350302038009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232202419550e1" y3="-3.176758567218e-2" z3="-5.175234940662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.120343706938e1" y3="6.349973997606e-1" z3="4.618937688725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109085467169e1" y3="2.144865380014e0" z3="1.677635372742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216834216761e1" y3="2.831381015825e0" z3="5.183570353676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469753365645e1" y3="-5.114980488496e-2" z3="-1.953550550872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350692051085e1" y3="6.623815732088e-1" z3="-1.889208390429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352658600413e1" y3="1.952747117324e0" z3="6.575533335747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480757363946e1" y3="2.824899353214e0" z3="4.151758146583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.732689942139e1" y3="-1.777170160104e-1" z3="7.558070771611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576136067799e1" y3="7.206872229905e-1" z3="7.116958972542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591284396908e1" y3="2.190331753389e0" z3="4.127183796289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719480132298e1" y3="2.960930959994e0" z3="2.390831624819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968793408687e1" y3="-3.600230037078e-2" z3="-4.119220809991e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.859204198576e1" y3="6.357891485627e-1" z3="4.846687772425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845164335034e1" y3="2.098392723918e0" z3="3.070365181895e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.946027141139e1" y3="2.965330393805e0" z3="6.113848858601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.310499419246e-2" y3="4.321995295464e0" z3="1.798512700630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229454692066e0" y3="5.045025478047e0" z3="1.738321086586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193524756027e0" y3="6.376578694719e0" z3="-4.311206439892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.560172310869e-3" y3="7.052757356134e0" z3="-1.189394341441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444021863721e0" y3="4.276520977598e0" z3="-2.249235610484e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242407228878e0" y3="4.973051345625e0" z3="5.342446418649e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.192484457370e0" y3="6.357133871156e0" z3="-3.285982286908e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.318167725919e0" y3="7.003882312831e0" z3="3.734007211036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.794961067826e0" y3="4.367431251835e0" z3="4.271277551423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641636662323e0" y3="4.943587167608e0" z3="-1.121282510777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.662502300077e0" y3="6.236024781668e0" z3="4.057749271373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.051274671121e0" y3="7.001809223780e0" z3="4.711748828392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466031674816e0" y3="4.331752570868e0" z3="2.313893214230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134277058934e0" y3="5.053474544781e0" z3="1.970320709199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180764332654e0" y3="6.375987120548e0" z3="-4.996996494836e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368871242135e0" y3="7.054868863711e0" z3="-1.246211842534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815461920108e0" y3="4.275726121777e0" z3="-2.967439659940e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615368450393e0" y3="4.973388045233e0" z3="4.735551761099e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.552441701606e0" y3="6.353623995717e0" z3="-8.982813661863e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.688774642673e0" y3="6.974587745346e0" z3="4.765209913993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216591756314e1" y3="4.352051718598e0" z3="3.679127056339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100891099828e1" y3="4.940973005410e0" z3="-8.225588725925e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107825661822e1" y3="6.239557689655e0" z3="3.733516821991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238878264315e1" y3="7.010553710254e0" z3="2.712574067342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485474282052e1" y3="4.343395754346e0" z3="3.280094565848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350093229798e1" y3="5.082574654243e0" z3="2.890336920485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354348532022e1" y3="6.395984126209e0" z3="-3.810916721830e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474042325388e1" y3="7.058749682013e0" z3="-5.072821535966e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718368867461e1" y3="4.265418874049e0" z3="-2.518765293973e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599567573792e1" y3="4.973218573880e0" z3="-4.811773910323e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591916917967e1" y3="6.335171067122e0" z3="-2.538481539781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700003282305e1" y3="7.077274492932e0" z3="7.854417609868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.952780429807e1" y3="4.371918092391e0" z3="4.856764281402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836526875181e1" y3="4.931037010627e0" z3="-2.384656519397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852262667842e1" y3="6.223397081359e0" z3="7.498422224275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.980369138880e1" y3="7.038733894621e0" z3="5.585242308215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.753049466165e-2" y3="8.340929591910e0" z3="4.423380896943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.303751924987e0" y3="9.196190327708e0" z3="2.811805857213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.350940351257e0" y3="1.070187723688e1" z3="2.721862759599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.918588745811e-2" y3="1.148332573887e1" z3="4.202845885342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.416127168122e0" y3="8.528257739645e0" z3="1.787585301802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292221231283e0" y3="9.143725138425e0" z3="5.216235626013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346181741101e0" y3="1.075677043194e1" z3="5.958761813108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506979031443e0" y3="1.133566121080e1" z3="-2.715245833529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966028525700e0" y3="8.541760208046e0" z3="2.740019887042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678314639166e0" y3="9.376444213646e0" z3="3.604397990193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687784150845e0" y3="1.066018582643e1" z3="-8.499380402244e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.869415078185e0" y3="1.136679476990e1" z3="-9.860040922293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391622706027e0" y3="8.339567068388e0" z3="4.630241464886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.067391713125e0" y3="9.179825894399e0" z3="4.483531248952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.005225430604e0" y3="1.075255788443e1" z3="4.910785288122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396851946583e0" y3="1.148288775773e1" z3="3.583202239164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.742531043926e0" y3="8.552857427695e0" z3="4.270566385756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655428480680e0" y3="9.211957281741e0" z3="1.997008445308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.702487212583e0" y3="1.071689382903e1" z3="2.383186373694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856206107916e0" y3="1.132877949805e1" z3="-7.321486574766e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232283829266e1" y3="8.529719893202e0" z3="1.547537500240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107622751220e1" y3="9.383435903949e0" z3="4.191376299973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105191288385e1" y3="1.066628180356e1" z3="-1.197076449751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221492364460e1" y3="1.137450035085e1" z3="-1.893353141795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476781278479e1" y3="8.338070787386e0" z3="4.286395307373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346156670110e1" y3="9.116021066214e0" z3="4.518043873434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337066135438e1" y3="1.078476464767e1" z3="6.695557902933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478867358774e1" y3="1.149798854058e1" z3="4.783093488527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712802329082e1" y3="8.592330174183e0" z3="5.683909947117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599511176352e1" y3="9.202576130012e0" z3="1.275489931189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.607235818799e1" y3="1.070312400552e1" z3="2.097602673503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722456246346e1" y3="1.132335459407e1" z3="-1.145022169388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970006376636e1" y3="8.534684611066e0" z3="2.191361636121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842953808145e1" y3="9.340998048986e0" z3="2.596860727173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842962757158e1" y3="1.065535344671e1" z3="-4.067383659762e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962183145441e1" y3="1.136082189634e1" z3="-5.076169317367e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.070950295267e-2" y3="1.278645431847e1" z3="-1.445160145050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238966563480e0" y3="1.346733306624e1" z3="-3.633028088358e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263504703391e0" y3="1.478423046923e1" z3="7.460078627621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.273781802038e-2" y3="1.555943892540e1" z3="7.207131143453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444823537851e0" y3="1.265863987520e1" z3="6.587778671715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.137309028013e0" y3="1.340248011729e1" z3="7.568157910855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.175325530533e0" y3="1.490746276550e1" z3="5.302847129920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456485456581e0" y3="1.572632015739e1" z3="9.276939102558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937705219998e0" y3="1.274853940174e1" z3="-8.557671087005e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.792775762952e0" y3="1.339595272945e1" z3="7.768770167710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.762293873143e0" y3="1.492196661744e1" z3="9.234508714766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893596300989e0" y3="1.557411805906e1" z3="4.151809540152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.337024791550e0" y3="1.278825644325e1" z3="-8.352499938693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136657971325e0" y3="1.346900423106e1" z3="-3.327100918262e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140745713051e0" y3="1.480050312774e1" z3="3.265360469867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397422216111e0" y3="1.554258922053e1" z3="7.668425122531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806468608249e0" y3="1.264925575906e1" z3="7.745389915733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.513030705596e0" y3="1.341438155508e1" z3="5.630122782578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.528541124104e0" y3="1.491226808990e1" z3="7.526723248933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807235295869e0" y3="1.571648954355e1" z3="8.396428081048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231166142703e1" y3="1.275006154498e1" z3="-1.258172843745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114968102059e1" y3="1.338491172688e1" z3="8.385098260149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110561932738e1" y3="1.492819027035e1" z3="8.914833375601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226623574671e1" y3="1.554226854846e1" z3="7.238572852421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470040192073e1" y3="1.279147799845e1" z3="-2.378659604388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350139841134e1" y3="1.346844541270e1" z3="-9.157535579996e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351382617442e1" y3="1.479779210120e1" z3="4.114017637127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475668012682e1" y3="1.558458528431e1" z3="3.649121291434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719773897743e1" y3="1.265999391502e1" z3="7.455402048690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588533161008e1" y3="1.340671812718e1" z3="7.245789218008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588587186788e1" y3="1.492890254301e1" z3="9.195491239399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719749924085e1" y3="1.572606282947e1" z3="8.224305815845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967669074336e1" y3="1.274253685937e1" z3="-1.240898101231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852597924107e1" y3="1.340338334702e1" z3="7.702918715363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852006514122e1" y3="1.493157439359e1" z3="8.988769202858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964256127004e1" y3="1.559801224437e1" z3="2.887281575422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.179152139927e-2" y3="1.708542097716e1" z3="1.242455187443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278120759264e0" y3="1.782385356636e1" z3="1.089692278529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234434485315e0" y3="1.916753690288e1" z3="-5.683453322795e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.839690856672e-3" y3="1.984744211269e1" z3="-6.316972877345e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447849331622e0" y3="1.704997552008e1" z3="-2.402401283603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265526163424e0" y3="1.775185922379e1" z3="-2.967912437177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208352264824e0" y3="1.913677635413e1" z3="-2.210374834744e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447854469027e0" y3="1.979035092914e1" z3="-1.231485563910e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.794254384779e0" y3="1.704692410179e1" z3="1.047145010209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.656255328002e0" y3="1.774753521135e1" z3="-1.098309106864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693966182836e0" y3="1.914651031698e1" z3="-2.258315383038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902617758515e0" y3="1.984796678035e1" z3="-9.837981276286e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.468960244074e0" y3="1.702359929892e1" z3="1.059756454067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105023296751e0" y3="1.783778227926e1" z3="1.466911330614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145713080236e0" y3="1.920127708614e1" z3="-3.207185731239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371430158221e0" y3="1.984449696114e1" z3="-3.647046862384e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824424433807e0" y3="1.704868756896e1" z3="-2.061851645390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630422518296e0" y3="1.775874791851e1" z3="-2.654659153224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583032687719e0" y3="1.913950289326e1" z3="-4.478125074704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812986229376e0" y3="1.978939218787e1" z3="-9.599074958564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218650833047e1" y3="1.703205065583e1" z3="1.084888813236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101672060945e1" y3="1.775904828728e1" z3="-2.611538652654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106517967860e1" y3="1.914134742489e1" z3="-3.056463578760e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227522505319e1" y3="1.984695952201e1" z3="-3.318515608465e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484758529115e1" y3="1.705386722934e1" z3="9.490083791671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356138941386e1" y3="1.782108469689e1" z3="1.240481674384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350437935735e1" y3="1.918915572415e1" z3="-2.426129468256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474570536246e1" y3="1.983966587902e1" z3="-2.777328923075e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719282071084e1" y3="1.704948892259e1" z3="-2.145524262041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598977797197e1" y3="1.774322924843e1" z3="-6.197564490005e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594894268597e1" y3="1.914350738587e1" z3="-3.505484748539e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717333813941e1" y3="1.977136760195e1" z3="-2.222618180432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958136486238e1" y3="1.705533783218e1" z3="4.985418074751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841712370910e1" y3="1.773599903168e1" z3="5.587986721009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843737560767e1" y3="1.914658493946e1" z3="9.856488999944e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964017405727e1" y3="1.984442120486e1" z3="-3.613984010510e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.793964243488e-1" y3="1.636740742253e1" z3="-1.000828668069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.221194449119e0" y3="1.656438931553e1" z3="-8.747923060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.335458254308e1" y3="1.653212501283e1" z3="-9.006052003813e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.436852646704e0" y3="1.424400685748e1" z3="-7.083243594845e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.923418237801e0" y3="1.421821241554e1" z3="-7.284586404721e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.716130089379e1" y3="1.420935571852e1" z3="-7.121256126734e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.500818176906e-1" y3="9.903752586692e0" z3="-3.135116175910e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.272582472518e0" y3="9.841184652548e0" z3="-3.091798262358e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.456759170897e1" y3="9.927678189397e0" z3="-3.000859194609e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.718113618983e0" y3="7.813508584662e0" z3="-3.023851742332e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096812367072e1" y3="7.858699109872e0" z3="-2.914754249773e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.829298568327e1" y3="7.630043792890e0" z3="-3.874954197780e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.365872008182e0" y3="3.275962276174e0" z3="-3.729242355306e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.052697197665e0" y3="3.315608612457e0" z3="-3.717183720849e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351455990502e1" y3="3.418671776856e0" z3="-3.348563703047e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.345803080461e0" y3="1.336930687627e0" z3="-3.546693786182e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.744285482870e0" y3="1.331296092794e0" z3="-3.484166962075e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705089058602e1" y3="1.244835600969e0" z3="-3.727384623891e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0522,-.0554,-.0182;-1.2577,.6124,-.0237;-1.0467,1.9396,.0736;.0946,2.8161,.0442;2.531,-.1751,.0673;1.0453,.655,.0758;1.1873,2.184,.0466;2.4698,2.9716,.0253;4.9432,-.0342,-.0038;3.8291,.6385,.0393;3.7217,2.1197,.0085;4.7572,2.9101,.0597;7.3308,-.0425,-.0112;6.1222,.6286,-.0263;6.2553,1.9358,.08;7.4592,2.8236,.0483;9.8914,-.1778,.066;8.4194,.6648,.0644;8.5477,2.1732,.0372;9.8323,2.9707,.0235;12.322,-.0318,-.0052;11.2034,.635,.0462;11.0909,2.1449,.0168;12.1683,2.8314,.0518;14.6975,-.0511,-.0195;13.5069,.6624,-.0189;13.5266,1.9527,.0658;14.8076,2.8249,.0415;17.3269,-.1777,.0756;15.7614,.7207,.0712;15.9128,2.1903,.0413;17.1948,2.9609,.0239;19.6879,-.036,-.0041;18.592,.6358,.0485;18.4516,2.0984,.0031;19.4603,2.9653,.0611;.0831,4.322,.018;-1.2295,5.045,.0174;-1.1935,6.3766,-.0043;.0026,7.0528,-.0119;2.444,4.2765,-.0022;1.2424,4.9731,.0005;1.1925,6.3571,-.0033;2.3182,7.0039,.0373;4.795,4.3674,.0427;3.6416,4.9436,-.0112;3.6625,6.236,.0406;5.0513,7.0018,.0471;7.466,4.3318,.0231;6.1343,5.0535,.0197;6.1808,6.376,-.005;7.3689,7.0549,-.0125;9.8155,4.2757,-.003;8.6154,4.9734,.0005;8.5524,6.3536,-.009;9.6888,6.9746,.0477;12.1659,4.3521,.0368;11.0089,4.941,-.0082;11.0783,6.2396,.0373;12.3888,7.0106,.0271;14.8547,4.3434,.0328;13.5009,5.0826,.0289;13.5435,6.396,-.0038;14.7404,7.0587,-.0051;17.1837,4.2654,-.0025;15.9957,4.9732,-.0048;15.9192,6.3352,-.0254;17,7.0773,.0785;19.5278,4.3719,.0486;18.3653,4.931,-.0238;18.5226,6.2234,.075;19.8037,7.0387,.0559;-.0375,8.3409,.0442;-1.3038,9.1962,.0281;-1.3509,10.7019,.0272;-.0392,11.4833,.042;2.4161,8.5283,.0179;1.2922,9.1437,.0522;1.3462,10.7568,.0596;2.507,11.3357,-.0272;4.966,8.5418,.0274;3.6783,9.3764,.036;3.6878,10.6602,-.0085;4.8694,11.3668,-.0099;7.3916,8.3396,.0463;6.0674,9.1798,.0448;6.0052,10.7526,.0491;7.3969,11.4829,.0358;9.7425,8.5529,.0427;8.6554,9.212,.02;8.7025,10.7169,.0238;9.8562,11.3288,-.0073;12.3228,8.5297,.0155;11.0762,9.3834,.0419;11.0519,10.6663,-.012;12.2149,11.3745,-.0189;14.7678,8.3381,.0429;13.4616,9.116,.0452;13.3707,10.7848,.067;14.7887,11.498,.0478;17.128,8.5923,.0568;15.9951,9.2026,.0128;16.0724,10.7031,.021;17.2246,11.3234,-.0115;19.7001,8.5347,.0219;18.4295,9.341,.026;18.4296,10.6554,-.0041;19.6218,11.3608,-.0051;-.0307,12.7865,-.0145;-1.239,13.4673,-.0036;-1.2635,14.7842,.0746;-.0227,15.5594,.0721;2.4448,12.6586,.0659;1.1373,13.4025,.0757;1.1753,14.9075,.053;2.4565,15.7263,.0928;4.9377,12.7485,-.0086;3.7928,13.396,.0777;3.7623,14.922,.0923;4.8936,15.5741,.0415;7.337,12.7883,-.0084;6.1367,13.469,-.0003;6.1407,14.8005,.0327;7.3974,15.5426,.0767;9.8065,12.6493,.0775;8.513,13.4144,.0563;8.5285,14.9123,.0753;9.8072,15.7165,.084;12.3117,12.7501,-.0126;11.1497,13.3849,.0839;11.1056,14.9282,.0891;12.2662,15.5423,.0724;14.7004,12.7915,-.0238;13.5014,13.4684,-.0009;13.5138,14.7978,.0411;14.7567,15.5846,.0365;17.1977,12.66,.0746;15.8853,13.4067,.0725;15.8859,14.9289,.092;17.1975,15.7261,.0822;19.6767,12.7425,-.0124;18.526,13.4034,.077;18.5201,14.9316,.0899;19.6426,15.598,.0289;.0418,17.0854,.1242;-1.2781,17.8239,.109;-1.2344,19.1675,-.0057;.0048,19.8474,-.0006;2.4478,17.05,-.024;1.2655,17.7519,-.0297;1.2084,19.1368,-.0022;2.4479,19.7904,-.0123;4.7943,17.0469,.1047;3.6563,17.7475,-.011;3.694,19.1465,-.0023;4.9026,19.848,-.001;7.469,17.0236,.106;6.105,17.8378,.1467;6.1457,19.2013,-.0321;7.3714,19.8445,-.0036;9.8244,17.0487,-.0206;8.6304,17.7587,-.0265;8.583,19.1395,-.0045;9.813,19.7894,-.0096;12.1865,17.0321,.1085;11.0167,17.759,-.0261;11.0652,19.1413,-.0031;12.2752,19.847,-.0033;14.8476,17.0539,.0949;13.5614,17.8211,.124;13.5044,19.1892,-.0243;14.7457,19.8397,-.0028;17.1928,17.0495,-.0215;15.9898,17.7432,-.0062;15.9489,19.1435,-.0035;17.1733,19.7714,-.0222;19.5814,17.0553,.0499;18.4171,17.736,.0056;18.4374,19.1466,.001;19.6402,19.8444,-.0036;-.8794,16.3674,-1.0008;6.2212,16.5644,-.8748;13.3546,16.5321,-.9006;2.4369,14.244,-.7083;9.9234,14.2182,-.7285;17.1613,14.2094,-.7121;.1501,9.9038,-.3135;7.2726,9.8412,-.3092;14.5676,9.9277,-.3001;3.7181,7.8135,-.3024;10.9681,7.8587,-.2915;18.293,7.63,-.3875;-1.3659,3.276,-.3729;6.0527,3.3156,-.3717;13.5146,3.4187,-.3349;2.3458,1.3369,-.3547;9.7443,1.3313,-.3484;17.0509,1.2448,-.3727;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="9">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-5.218427467433e-2" y3="-5.539262850369e-2" z3="-1.817000918430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257660636992e0" y3="6.123789238640e-1" z3="-2.366827400826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.046706651045e0" y3="1.939636882760e0" z3="7.359131150351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.463674036548e-2" y3="2.816069794223e0" z3="4.417361157118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.531026602251e0" y3="-1.751287462534e-1" z3="6.728219188591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.045276581019e0" y3="6.549683432671e-1" z3="7.577720444279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187284879820e0" y3="2.183958614632e0" z3="4.662314655131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469796098973e0" y3="2.971612677933e0" z3="2.531454139581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943243436391e0" y3="-3.415088825852e-2" z3="-3.757495156084e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.829083622481e0" y3="6.385306821699e-1" z3="3.925778269554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721706754884e0" y3="2.119722545821e0" z3="8.477234413529e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.757188251494e0" y3="2.910098600264e0" z3="5.967170189571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.330774447668e0" y3="-4.251051514361e-2" z3="-1.124172595214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122235047292e0" y3="6.285910798004e-1" z3="-2.632491127489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.255268333877e0" y3="1.935844514418e0" z3="8.001026614369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459178171651e0" y3="2.823607463976e0" z3="4.825990454626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.891370919144e0" y3="-1.777625332360e-1" z3="6.603406436461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.419362048616e0" y3="6.648114220374e-1" z3="6.440507328607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.547683716097e0" y3="2.173169837969e0" z3="3.717162111935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832276643187e0" y3="2.970712344949e0" z3="2.350302038009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232202419550e1" y3="-3.176758567218e-2" z3="-5.175234940662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.120343706938e1" y3="6.349973997606e-1" z3="4.618937688725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109085467169e1" y3="2.144865380014e0" z3="1.677635372742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216834216761e1" y3="2.831381015825e0" z3="5.183570353676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469753365645e1" y3="-5.114980488496e-2" z3="-1.953550550872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350692051085e1" y3="6.623815732088e-1" z3="-1.889208390429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352658600413e1" y3="1.952747117324e0" z3="6.575533335747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480757363946e1" y3="2.824899353214e0" z3="4.151758146583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.732689942139e1" y3="-1.777170160104e-1" z3="7.558070771611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576136067799e1" y3="7.206872229905e-1" z3="7.116958972542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591284396908e1" y3="2.190331753389e0" z3="4.127183796289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719480132298e1" y3="2.960930959994e0" z3="2.390831624819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968793408687e1" y3="-3.600230037078e-2" z3="-4.119220809991e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.859204198576e1" y3="6.357891485627e-1" z3="4.846687772425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845164335034e1" y3="2.098392723918e0" z3="3.070365181895e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.946027141139e1" y3="2.965330393805e0" z3="6.113848858601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.310499419246e-2" y3="4.321995295464e0" z3="1.798512700630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229454692066e0" y3="5.045025478047e0" z3="1.738321086586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193524756027e0" y3="6.376578694719e0" z3="-4.311206439892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.560172310869e-3" y3="7.052757356134e0" z3="-1.189394341441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444021863721e0" y3="4.276520977598e0" z3="-2.249235610484e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242407228878e0" y3="4.973051345625e0" z3="5.342446418649e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.192484457370e0" y3="6.357133871156e0" z3="-3.285982286908e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.318167725919e0" y3="7.003882312831e0" z3="3.734007211036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.794961067826e0" y3="4.367431251835e0" z3="4.271277551423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641636662323e0" y3="4.943587167608e0" z3="-1.121282510777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.662502300077e0" y3="6.236024781668e0" z3="4.057749271373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.051274671121e0" y3="7.001809223780e0" z3="4.711748828392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466031674816e0" y3="4.331752570868e0" z3="2.313893214230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134277058934e0" y3="5.053474544781e0" z3="1.970320709199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180764332654e0" y3="6.375987120548e0" z3="-4.996996494836e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368871242135e0" y3="7.054868863711e0" z3="-1.246211842534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815461920108e0" y3="4.275726121777e0" z3="-2.967439659940e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615368450393e0" y3="4.973388045233e0" z3="4.735551761099e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.552441701606e0" y3="6.353623995717e0" z3="-8.982813661863e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.688774642673e0" y3="6.974587745346e0" z3="4.765209913993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216591756314e1" y3="4.352051718598e0" z3="3.679127056339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100891099828e1" y3="4.940973005410e0" z3="-8.225588725925e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107825661822e1" y3="6.239557689655e0" z3="3.733516821991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238878264315e1" y3="7.010553710254e0" z3="2.712574067342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485474282052e1" y3="4.343395754346e0" z3="3.280094565848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350093229798e1" y3="5.082574654243e0" z3="2.890336920485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354348532022e1" y3="6.395984126209e0" z3="-3.810916721830e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474042325388e1" y3="7.058749682013e0" z3="-5.072821535966e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718368867461e1" y3="4.265418874049e0" z3="-2.518765293973e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599567573792e1" y3="4.973218573880e0" z3="-4.811773910323e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591916917967e1" y3="6.335171067122e0" z3="-2.538481539781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700003282305e1" y3="7.077274492932e0" z3="7.854417609868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.952780429807e1" y3="4.371918092391e0" z3="4.856764281402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836526875181e1" y3="4.931037010627e0" z3="-2.384656519397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852262667842e1" y3="6.223397081359e0" z3="7.498422224275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.980369138880e1" y3="7.038733894621e0" z3="5.585242308215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.753049466165e-2" y3="8.340929591910e0" z3="4.423380896943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.303751924987e0" y3="9.196190327708e0" z3="2.811805857213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.350940351257e0" y3="1.070187723688e1" z3="2.721862759599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.918588745811e-2" y3="1.148332573887e1" z3="4.202845885342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.416127168122e0" y3="8.528257739645e0" z3="1.787585301802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292221231283e0" y3="9.143725138425e0" z3="5.216235626013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346181741101e0" y3="1.075677043194e1" z3="5.958761813108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506979031443e0" y3="1.133566121080e1" z3="-2.715245833529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966028525700e0" y3="8.541760208046e0" z3="2.740019887042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678314639166e0" y3="9.376444213646e0" z3="3.604397990193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687784150845e0" y3="1.066018582643e1" z3="-8.499380402244e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.869415078185e0" y3="1.136679476990e1" z3="-9.860040922293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391622706027e0" y3="8.339567068388e0" z3="4.630241464886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.067391713125e0" y3="9.179825894399e0" z3="4.483531248952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.005225430604e0" y3="1.075255788443e1" z3="4.910785288122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396851946583e0" y3="1.148288775773e1" z3="3.583202239164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.742531043926e0" y3="8.552857427695e0" z3="4.270566385756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655428480680e0" y3="9.211957281741e0" z3="1.997008445308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.702487212583e0" y3="1.071689382903e1" z3="2.383186373694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856206107916e0" y3="1.132877949805e1" z3="-7.321486574766e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232283829266e1" y3="8.529719893202e0" z3="1.547537500240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107622751220e1" y3="9.383435903949e0" z3="4.191376299973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105191288385e1" y3="1.066628180356e1" z3="-1.197076449751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221492364460e1" y3="1.137450035085e1" z3="-1.893353141795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476781278479e1" y3="8.338070787386e0" z3="4.286395307373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346156670110e1" y3="9.116021066214e0" z3="4.518043873434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337066135438e1" y3="1.078476464767e1" z3="6.695557902933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478867358774e1" y3="1.149798854058e1" z3="4.783093488527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712802329082e1" y3="8.592330174183e0" z3="5.683909947117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599511176352e1" y3="9.202576130012e0" z3="1.275489931189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.607235818799e1" y3="1.070312400552e1" z3="2.097602673503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722456246346e1" y3="1.132335459407e1" z3="-1.145022169388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970006376636e1" y3="8.534684611066e0" z3="2.191361636121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842953808145e1" y3="9.340998048986e0" z3="2.596860727173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842962757158e1" y3="1.065535344671e1" z3="-4.067383659762e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962183145441e1" y3="1.136082189634e1" z3="-5.076169317367e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.070950295267e-2" y3="1.278645431847e1" z3="-1.445160145050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238966563480e0" y3="1.346733306624e1" z3="-3.633028088358e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263504703391e0" y3="1.478423046923e1" z3="7.460078627621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.273781802038e-2" y3="1.555943892540e1" z3="7.207131143453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444823537851e0" y3="1.265863987520e1" z3="6.587778671715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.137309028013e0" y3="1.340248011729e1" z3="7.568157910855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.175325530533e0" y3="1.490746276550e1" z3="5.302847129920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456485456581e0" y3="1.572632015739e1" z3="9.276939102558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937705219998e0" y3="1.274853940174e1" z3="-8.557671087005e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.792775762952e0" y3="1.339595272945e1" z3="7.768770167710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.762293873143e0" y3="1.492196661744e1" z3="9.234508714766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893596300989e0" y3="1.557411805906e1" z3="4.151809540152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.337024791550e0" y3="1.278825644325e1" z3="-8.352499938693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136657971325e0" y3="1.346900423106e1" z3="-3.327100918262e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140745713051e0" y3="1.480050312774e1" z3="3.265360469867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397422216111e0" y3="1.554258922053e1" z3="7.668425122531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806468608249e0" y3="1.264925575906e1" z3="7.745389915733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.513030705596e0" y3="1.341438155508e1" z3="5.630122782578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.528541124104e0" y3="1.491226808990e1" z3="7.526723248933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807235295869e0" y3="1.571648954355e1" z3="8.396428081048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231166142703e1" y3="1.275006154498e1" z3="-1.258172843745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114968102059e1" y3="1.338491172688e1" z3="8.385098260149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110561932738e1" y3="1.492819027035e1" z3="8.914833375601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226623574671e1" y3="1.554226854846e1" z3="7.238572852421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470040192073e1" y3="1.279147799845e1" z3="-2.378659604388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350139841134e1" y3="1.346844541270e1" z3="-9.157535579996e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351382617442e1" y3="1.479779210120e1" z3="4.114017637127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475668012682e1" y3="1.558458528431e1" z3="3.649121291434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719773897743e1" y3="1.265999391502e1" z3="7.455402048690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588533161008e1" y3="1.340671812718e1" z3="7.245789218008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588587186788e1" y3="1.492890254301e1" z3="9.195491239399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719749924085e1" y3="1.572606282947e1" z3="8.224305815845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967669074336e1" y3="1.274253685937e1" z3="-1.240898101231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852597924107e1" y3="1.340338334702e1" z3="7.702918715363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852006514122e1" y3="1.493157439359e1" z3="8.988769202858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964256127004e1" y3="1.559801224437e1" z3="2.887281575422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.179152139927e-2" y3="1.708542097716e1" z3="1.242455187443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278120759264e0" y3="1.782385356636e1" z3="1.089692278529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234434485315e0" y3="1.916753690288e1" z3="-5.683453322795e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.839690856672e-3" y3="1.984744211269e1" z3="-6.316972877345e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447849331622e0" y3="1.704997552008e1" z3="-2.402401283603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265526163424e0" y3="1.775185922379e1" z3="-2.967912437177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208352264824e0" y3="1.913677635413e1" z3="-2.210374834744e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447854469027e0" y3="1.979035092914e1" z3="-1.231485563910e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.794254384779e0" y3="1.704692410179e1" z3="1.047145010209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.656255328002e0" y3="1.774753521135e1" z3="-1.098309106864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693966182836e0" y3="1.914651031698e1" z3="-2.258315383038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902617758515e0" y3="1.984796678035e1" z3="-9.837981276286e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.468960244074e0" y3="1.702359929892e1" z3="1.059756454067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105023296751e0" y3="1.783778227926e1" z3="1.466911330614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145713080236e0" y3="1.920127708614e1" z3="-3.207185731239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371430158221e0" y3="1.984449696114e1" z3="-3.647046862384e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824424433807e0" y3="1.704868756896e1" z3="-2.061851645390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630422518296e0" y3="1.775874791851e1" z3="-2.654659153224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583032687719e0" y3="1.913950289326e1" z3="-4.478125074704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812986229376e0" y3="1.978939218787e1" z3="-9.599074958564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218650833047e1" y3="1.703205065583e1" z3="1.084888813236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101672060945e1" y3="1.775904828728e1" z3="-2.611538652654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106517967860e1" y3="1.914134742489e1" z3="-3.056463578760e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227522505319e1" y3="1.984695952201e1" z3="-3.318515608465e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484758529115e1" y3="1.705386722934e1" z3="9.490083791671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356138941386e1" y3="1.782108469689e1" z3="1.240481674384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350437935735e1" y3="1.918915572415e1" z3="-2.426129468256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474570536246e1" y3="1.983966587902e1" z3="-2.777328923075e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719282071084e1" y3="1.704948892259e1" z3="-2.145524262041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598977797197e1" y3="1.774322924843e1" z3="-6.197564490005e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594894268597e1" y3="1.914350738587e1" z3="-3.505484748539e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717333813941e1" y3="1.977136760195e1" z3="-2.222618180432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958136486238e1" y3="1.705533783218e1" z3="4.985418074751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841712370910e1" y3="1.773599903168e1" z3="5.587986721009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843737560767e1" y3="1.914658493946e1" z3="9.856488999944e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964017405727e1" y3="1.984442120486e1" z3="-3.613984010510e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.793964243488e-1" y3="1.636740742253e1" z3="-1.000828668069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.221194449119e0" y3="1.656438931553e1" z3="-8.747923060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.335458254308e1" y3="1.653212501283e1" z3="-9.006052003813e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.436852646704e0" y3="1.424400685748e1" z3="-7.083243594845e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.923418237801e0" y3="1.421821241554e1" z3="-7.284586404721e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.716130089379e1" y3="1.420935571852e1" z3="-7.121256126734e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.500818176906e-1" y3="9.903752586692e0" z3="-3.135116175910e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.272582472518e0" y3="9.841184652548e0" z3="-3.091798262358e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.456759170897e1" y3="9.927678189397e0" z3="-3.000859194609e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.718113618983e0" y3="7.813508584662e0" z3="-3.023851742332e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096812367072e1" y3="7.858699109872e0" z3="-2.914754249773e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.829298568327e1" y3="7.630043792890e0" z3="-3.874954197780e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.365872008182e0" y3="3.275962276174e0" z3="-3.729242355306e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.052697197665e0" y3="3.315608612457e0" z3="-3.717183720849e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351455990502e1" y3="3.418671776856e0" z3="-3.348563703047e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.345803080461e0" y3="1.336930687627e0" z3="-3.546693786182e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.744285482870e0" y3="1.331296092794e0" z3="-3.484166962075e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705089058602e1" y3="1.244835600969e0" z3="-3.727384623891e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0522,-.0554,-.0182;-1.2577,.6124,-.0237;-1.0467,1.9396,.0736;.0946,2.8161,.0442;2.531,-.1751,.0673;1.0453,.655,.0758;1.1873,2.184,.0466;2.4698,2.9716,.0253;4.9432,-.0342,-.0038;3.8291,.6385,.0393;3.7217,2.1197,.0085;4.7572,2.9101,.0597;7.3308,-.0425,-.0112;6.1222,.6286,-.0263;6.2553,1.9358,.08;7.4592,2.8236,.0483;9.8914,-.1778,.066;8.4194,.6648,.0644;8.5477,2.1732,.0372;9.8323,2.9707,.0235;12.322,-.0318,-.0052;11.2034,.635,.0462;11.0909,2.1449,.0168;12.1683,2.8314,.0518;14.6975,-.0511,-.0195;13.5069,.6624,-.0189;13.5266,1.9527,.0658;14.8076,2.8249,.0415;17.3269,-.1777,.0756;15.7614,.7207,.0712;15.9128,2.1903,.0413;17.1948,2.9609,.0239;19.6879,-.036,-.0041;18.592,.6358,.0485;18.4516,2.0984,.0031;19.4603,2.9653,.0611;.0831,4.322,.018;-1.2295,5.045,.0174;-1.1935,6.3766,-.0043;.0026,7.0528,-.0119;2.444,4.2765,-.0022;1.2424,4.9731,.0005;1.1925,6.3571,-.0033;2.3182,7.0039,.0373;4.795,4.3674,.0427;3.6416,4.9436,-.0112;3.6625,6.236,.0406;5.0513,7.0018,.0471;7.466,4.3318,.0231;6.1343,5.0535,.0197;6.1808,6.376,-.005;7.3689,7.0549,-.0125;9.8155,4.2757,-.003;8.6154,4.9734,.0005;8.5524,6.3536,-.009;9.6888,6.9746,.0477;12.1659,4.3521,.0368;11.0089,4.941,-.0082;11.0783,6.2396,.0373;12.3888,7.0106,.0271;14.8547,4.3434,.0328;13.5009,5.0826,.0289;13.5435,6.396,-.0038;14.7404,7.0587,-.0051;17.1837,4.2654,-.0025;15.9957,4.9732,-.0048;15.9192,6.3352,-.0254;17,7.0773,.0785;19.5278,4.3719,.0486;18.3653,4.931,-.0238;18.5226,6.2234,.075;19.8037,7.0387,.0559;-.0375,8.3409,.0442;-1.3038,9.1962,.0281;-1.3509,10.7019,.0272;-.0392,11.4833,.042;2.4161,8.5283,.0179;1.2922,9.1437,.0522;1.3462,10.7568,.0596;2.507,11.3357,-.0272;4.966,8.5418,.0274;3.6783,9.3764,.036;3.6878,10.6602,-.0085;4.8694,11.3668,-.0099;7.3916,8.3396,.0463;6.0674,9.1798,.0448;6.0052,10.7526,.0491;7.3969,11.4829,.0358;9.7425,8.5529,.0427;8.6554,9.212,.02;8.7025,10.7169,.0238;9.8562,11.3288,-.0073;12.3228,8.5297,.0155;11.0762,9.3834,.0419;11.0519,10.6663,-.012;12.2149,11.3745,-.0189;14.7678,8.3381,.0429;13.4616,9.116,.0452;13.3707,10.7848,.067;14.7887,11.498,.0478;17.128,8.5923,.0568;15.9951,9.2026,.0128;16.0724,10.7031,.021;17.2246,11.3234,-.0115;19.7001,8.5347,.0219;18.4295,9.341,.026;18.4296,10.6554,-.0041;19.6218,11.3608,-.0051;-.0307,12.7865,-.0145;-1.239,13.4673,-.0036;-1.2635,14.7842,.0746;-.0227,15.5594,.0721;2.4448,12.6586,.0659;1.1373,13.4025,.0757;1.1753,14.9075,.053;2.4565,15.7263,.0928;4.9377,12.7485,-.0086;3.7928,13.396,.0777;3.7623,14.922,.0923;4.8936,15.5741,.0415;7.337,12.7883,-.0084;6.1367,13.469,-.0003;6.1407,14.8005,.0327;7.3974,15.5426,.0767;9.8065,12.6493,.0775;8.513,13.4144,.0563;8.5285,14.9123,.0753;9.8072,15.7165,.084;12.3117,12.7501,-.0126;11.1497,13.3849,.0839;11.1056,14.9282,.0891;12.2662,15.5423,.0724;14.7004,12.7915,-.0238;13.5014,13.4684,-.0009;13.5138,14.7978,.0411;14.7567,15.5846,.0365;17.1977,12.66,.0746;15.8853,13.4067,.0725;15.8859,14.9289,.092;17.1975,15.7261,.0822;19.6767,12.7425,-.0124;18.526,13.4034,.077;18.5201,14.9316,.0899;19.6426,15.598,.0289;.0418,17.0854,.1242;-1.2781,17.8239,.109;-1.2344,19.1675,-.0057;.0048,19.8474,-.0006;2.4478,17.05,-.024;1.2655,17.7519,-.0297;1.2084,19.1368,-.0022;2.4479,19.7904,-.0123;4.7943,17.0469,.1047;3.6563,17.7475,-.011;3.694,19.1465,-.0023;4.9026,19.848,-.001;7.469,17.0236,.106;6.105,17.8378,.1467;6.1457,19.2013,-.0321;7.3714,19.8445,-.0036;9.8244,17.0487,-.0206;8.6304,17.7587,-.0265;8.583,19.1395,-.0045;9.813,19.7894,-.0096;12.1865,17.0321,.1085;11.0167,17.759,-.0261;11.0652,19.1413,-.0031;12.2752,19.847,-.0033;14.8476,17.0539,.0949;13.5614,17.8211,.124;13.5044,19.1892,-.0243;14.7457,19.8397,-.0028;17.1928,17.0495,-.0215;15.9898,17.7432,-.0062;15.9489,19.1435,-.0035;17.1733,19.7714,-.0222;19.5814,17.0553,.0499;18.4171,17.736,.0056;18.4374,19.1466,.001;19.6402,19.8444,-.0036;-.8794,16.3674,-1.0008;6.2212,16.5644,-.8748;13.3546,16.5321,-.9006;2.4369,14.244,-.7083;9.9234,14.2182,-.7285;17.1613,14.2094,-.7121;.1501,9.9038,-.3135;7.2726,9.8412,-.3092;14.5676,9.9277,-.3001;3.7181,7.8135,-.3024;10.9681,7.8587,-.2915;18.293,7.63,-.3875;-1.3659,3.276,-.3729;6.0527,3.3156,-.3717;13.5146,3.4187,-.3349;2.3458,1.3369,-.3547;9.7443,1.3313,-.3484;17.0509,1.2448,-.3727;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35607.4015212</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35598.3082834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9107839</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37419.0834625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35486.6275993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0930468</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35600.1881510</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.3520244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9081614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35597.6453780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.7106548</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9561145</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35597.1538977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.4686864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9568858</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.7872370</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.3214070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9715475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.0620567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35595.9186338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9842111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35595.1006378</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35595.2726905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0024164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.5988684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.8831257</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9971932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.1293948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.5234649</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9931325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9582531</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.3506468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9924970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9594209</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.3175183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9898763</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9080906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.2414482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9923652</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8929735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.1801541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9925465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8945678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.1396964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9935925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8845299</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.0985375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9936325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8825137</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.0600097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9941785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8805593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.0314308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9944064</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8733551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9813167</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9944949</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8724583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9842055</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9945522</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8694055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9666088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9945219</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8669193</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9595437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9945478</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8638338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9463581</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9944894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8627008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9433656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9945183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8615792</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9394517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9945221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8600243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9347307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9945013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.8593604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.9331796</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9945218</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.858334</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.952191435514e-1 -1.959748048010e0 -1.149430537904e0 2.000077934894e0 2.718706253006e0 -7.056772864647e-1 3.301427945539e0 2.882859266343e0 3.777064267375e-1 -5.801245293964e-1 2.357245674332e0 2.661721108783e0 -2.243101476978e-1 4.086664256811e0 3.308409485427e0 4.286504573177e0 3.600952785703e-1 4.201392319776e0 5.396717622833e0 -2.099298926658e0 3.600611601355e0 3.005006626949e-1 -1.940099155558e0 2.684721819428e0 7.495394687101e-1 -2.634177270264e0 -6.370845200325e-1 -2.621406430642e0 1.710751488173e-1 2.588752610736e0 -4.965043214156e-1 -1.133664971315e0 1.362462437844e0 3.209292140037e0 5.480378079712e0 1.437865034000e0 -1.171125495914e0 -2.293975954605e0 -9.531822136162e-1 6.959776005627e-1 4.582153624578e-1 -9.924223656149e-1 2.819020544930e0 3.360881583436e0 2.464571792344e0 -1.994502637449e0 2.596579221752e0 3.128980878981e0 3.731799612210e-1 4.015824149736e0 3.360888360031e0 3.889754630383e0 3.011305899118e-1 
3.754887932412e0 4.078199184663e0 -1.925573288981e0 2.788521357661e0 2.086970900006e-1 -1.866254046825e0 2.059835153848e0 1.372339433536e0 -2.300836285341e0 -6.673975879615e-1 -3.036630540762e0 7.246010812637e-2 2.983252262954e0 -2.938034083256e0 -2.205554641073e0 1.240148511352e0 4.364638899203e0 2.936996843901e0 2.893484638510e0 2.812067784733e-1 -1.181189820012e0 -1.059632531445e0 1.605076666676e-1 -2.824030855384e0 -1.103713847780e0 -4.993341578926e-1 2.705217454790e0 4.486716259749e0 -4.727529420016e0 3.085888283548e0 2.708847557057e0 2.759055633642e0 4.948053800464e0 1.913876588896e0 2.462618699383e0 2.630166216292e0 2.986155592987e0 3.149673978573e0 -9.213477607309e-1 2.742951449066e0 2.017059639474e-1 -2.653543212495e0 2.136627836154e0 1.054647372850e0 -3.290850582140e0 -3.931246283542e-1 -2.453004644935e0 2.558201238528e-1 2.801667324401e0 8.652516986537e-1 8.075694419967e-1 1.364980489286e0 1.634603134896e0 4.880518155371e0 3.926386464825e-1 -2.385796064206e0 -8.904706339567e-1 1.095934751453e0 
7.239376762431e-2 -3.049979506959e0 9.632598265520e-1 2.189885820727e0 -9.047770970429e-2 -2.967592760811e-1 6.662647045048e-2 -2.279001943803e0 -7.881020220731e-1 -1.169618441019e0 1.977137404326e0 -5.650535228620e-1 8.929605828455e-1 4.733844440350e-1 1.554942299066e-2 -1.054474361882e0 -1.415339451280e0 -3.870985503327e-1 2.084690247482e0 -1.268242697446e-1 3.116989869942e0 2.801266168995e0 4.964742811084e-2 3.107774019181e0 -2.536452446955e0 -2.072802354248e-1 -1.118162627749e0 1.687596010545e-1 5.747561930209e0 2.579603403126e0 -3.371372343309e0 8.265179077322e-2 3.437811530726e0 -2.281303146314e0 -8.694844354109e-1 1.656845890414e0 -1.000618197591e-2 -3.633014470255e0 1.260903766257e0 1.389984200349e0 -2.057432223764e-2 -5.136908081441e-1 6.701361848673e-1 -2.252484346982e0 -1.065068163132e0 -1.164434959057e0 1.733126232033e0 -4.340154646766e-1 7.681590328588e-1 3.823727178814e-1 -1.292648291813e-1 -7.658728619143e-1 -1.400672510105e0 -8.279012560947e-1 2.588149433803e0 2.047152050694e-1 
3.481965483442e0 3.750351473020e0 -1.164118863179e0 2.502372314889e0 -1.795587791270e0 -6.709198323643e-1 -1.018896241885e0 -1.950911453299e-1 4.684629991589e0 2.448140179946e0 -2.894711453402e0 7.653538059812e-2 2.413016510915e0 -2.987103235919e0 8.475124396667e-2 2.602035169260e0 -6.676017672818e-2 -3.734700577283e0 1.949926361165e0 1.037777954683e0 5.349771328728e-1 -4.491267341873e-1 9.232431790749e-1 -3.080578004837e0 -4.029403704764e-1 -1.006067273890e0 1.521624065643e0 -3.479432075745e-1 1.374085020047e0 3.954195850318e-1 -7.813433618867e-1 3.086564446347e-1 -1.726615155270e-1 -1.173907264606e0 2.540782579035e0 3.894686924442e0 3.341839158450e0 2.074735036102e0 1.069107981024e0 3.274450369220e0 -2.555470781247e0 1.849335955386e0 -1.600547725939e0 2.386943249153e0 7.111193943351e0 2.431593686445e0 -2.279007332548e0 7.308523856849e-1 3.386252172729e0 -1.926966158051e-1 1.481887347573e0 3.689024495144e0 3.028724559854e0 1.926214728451e0 1.864384854389e0 1.683722733950e0 -7.224242935499e-1 
2.276747479939e0 3.013022672101e-1 -3.369061922561e0 3.148508963461e0 3.946993962963e0 -2.397682091046e0 1.332213600101e0 -6.356595289711e0 2.114273285266e0 2.565798649968e0 -5.044708265082e0 -1.401007319963e-1 3.970356191593e0 1.047438720054e0 5.063221415568e-1 -1.646173618844e0 -4.304590059586e0 -3.236500143771e0 1.620693022907e0 7.002854294579e-2 -1.812496754366e0 3.457626283442e0 7.317926314704e-1 2.227922418450e0 -9.554578094330e-1 -7.799811105218e-1 1.355624091617e0 -7.252579307650e-1 4.916630192920e-1 2.249962960733e0 3.787289406052e0 5.043351136911e0 3.649946164495e0 2.536871774098e0 2.712827919467e0 9.501532701562e-2 3.492718082816e0 -1.807125349957e-1 -3.982255070395e0 2.286695660356e0 4.912980726877e0 -3.707964189943e0 2.688633455566e0 -3.689904463068e0 2.813615199418e0 1.387264595783e0 -3.066862136656e0 -3.152328865038e-1 2.112192636960e0 1.017845349345e0 5.023922028241e-1 -2.847532528133e-1 -3.033438147077e0 -1.805266460489e0 1.381621579897e0 2.931387079224e-1 -2.138133412175e0 3.560281044564e0 
-1.658743963033e-1 2.287347225091e0 -1.164264582293e0 1.630583066705e-1 1.087885295306e0 -1.268438646112e0 1.651817312236e-1 1.221892813545e0 3.476090226347e0 6.212812252447e0 1.626155093196e0 2.199591570367e0 4.821019147758e0 2.571616116484e-1 3.554939255981e0 -6.787798088349e-1 -3.149562178249e0 3.220083387258e0 2.478480426430e0 -1.643841792133e0 3.446949616732e0 -2.720452740603e0 2.323797131330e0 7.682349652350e-1 -2.574808259687e0 -6.048816816157e-1 1.690230239789e0 1.812858950056e0 3.477128866161e-1 -4.611639722332e-1 -3.165541885064e0 -1.920548986518e0 1.236663868520e0 4.118774530702e-1 -1.875728360980e0 2.017193251808e0 4.847605849301e-1 1.433971040075e0 -3.707006089531e-1 -1.040666892714e0 1.009560071669e0 -3.736091844617e-1 -1.700724567207e0 1.966941320539e0 -1.048522018088e0 -9.499792055921e-1 -8.077486717815e-1 -3.418134248488e-1 -6.156723278411e-1 3.138950067471e0 2.415673434945e0 -4.571481416766e0 3.181384300064e0 -9.633275902102e-1 4.225731199743e-1 4.662181093171e0 2.222140797776e0 
4.229312287996e0 1.312915368439e0 3.118774783612e0 4.129518360318e0 -1.923998016876e0 1.419642556551e0 3.509750579858e-1 -3.219374299093e0 3.538816631300e0 5.974337843298e-1 2.820642418908e-1 -3.237330929518e-1 -3.387089754308e0 2.053368022739e0 2.831586745081e0 -3.069559644227e0 -2.053664194732e0 3.144902286699e0 2.353143946455e0 1.591811173659e0 1.815129968914e0 -5.616964146494e-1 1.790829887450e0 -6.637535089765e-1 -8.261513106923e-1 -6.800408148456e-1 -2.310495396692e-1 -1.862929862847e-1 2.906136779762e0 1.444736800514e0 -2.506183701556e0 1.230436190861e0 2.960421708187e0 2.006041386556e-1 4.562689439771e0 2.473113273183e0 3.948971466939e0 1.537909591599e0 1.914650777274e0 2.615369672896e0 -1.854028631996e0 3.201205983472e0 3.357626299162e-2 -3.666622641527e0 2.716165370824e0 3.126296209449e-1 1.743166071001e-1 -4.536664816406e-1 -4.447264063458e0 1.760391614597e0 2.813473427555e0 -4.255272034977e0 -2.576290938386e0 2.719304899541e0 3.091236541667e0 1.662981973039e0 1.843724387696e0 -1.986217538679e-1 
1.897736074847e0 -1.589799736781e0 -7.442857806255e-1 -5.644157793087e-1 -1.697631596580e-1 1.409166659211e-2 3.127537011842e0 1.595344716089e0 -2.390270556809e0 1.382837438518e0 1.616968924227e0 6.444393368632e-1 4.434794847341e0 2.317040928440e0 4.354307206835e0 2.674089509079e0 2.266636439568e0 3.637784708456e0 -1.331218662539e0 3.678776723435e0 2.044822146470e-1 -4.011835383379e0 2.790034449118e0 5.329839603999e-1 -1.556815529390e-1 -3.560186097720e-1 -3.092079024272e0 1.850269833990e0 2.751436065334e0 -3.589696207593e0 -1.702515467189e0 3.064753695729e0 2.314791104594e0 1.292341940343e0 1.303479802728e0 -4.222334875519e0 -1.381099515549e0 2.380065324556e-1 3.814158541745e-2 -2.298748921569e0 2.410255940274e0 -5.078508089080e-1 3.153751397578e-1 4.175089356179e-1 -1.080948311749e-1 -1.585465479568e0 -1.154598111549e-1 4.898582233189e-2 1.474739753085e0 -6.584334159503e-1 -1.812541284139e0 6.022911774526e-1 -9.037055762624e-2 -3.651664983389e-1 -5.492006603890e-1 -2.874531013547e-1 7.585955298019e-1 
-1.807946900874e0 -7.002906368520e-1 3.442005439381e0 -6.288801349485e-1 2.628263013572e0 5.821310001780e-4 5.978638790798e-1 -1.327706932749e-1 1.203057541375e-1 -5.468411127229e-1 -2.929157785997e-1 1.471880031740e-1 -7.273228007368e-1 -1.832233761911e-1 -5.129696619575e0 -9.312127142185e-1 1.187890392969e0 2.345672292242e-1 -5.355820921723e0 1.266251103916e0 -7.711158694865e-1 -5.502944600776e-1 -4.786651758254e-2 3.268269186102e-1 -6.276776932246e-1 -3.427256812334e-1 -8.200189285545e-2 2.018065856968e0 -7.368989244229e-1 -5.985951887589e-1 1.046093709374e-1 -4.701635318621e-1 -6.204915526950e-1 -4.492997639856e-1 -3.412575636510e-1 6.473109238493e-1 -1.680551021334e0 -6.426485499897e-1 5.098878810236e0 -8.427954731324e-1 1.149684611178e0 7.904029334528e-1 -5.216866443308e-2 -3.488397653002e-1 8.806949937257e-2 -3.856691403632e-1 -3.226971038931e-1 8.674601009957e-2 -5.624061409023e-1 -1.870928432204e-1 -3.019449088107e0 -9.749326010768e-1 2.303033307958e0 -5.722227921519e-1 -4.029804332244e0 
1.482871498075e0 3.733735580763e-1 -6.216826267423e-1 5.261970724632e-2 -3.288252821145e-1 -4.701215504495e-1 -5.633961699432e-1 7.271389687001e-1 1.719597943725e0 -6.224691107944e-1 2.064900407902e-1 7.468239878312e-1 9.573627301568e-2 -5.615544515930e-1 -6.257948394537e-1 -3.154232058904e-1 5.589993871301e-1 1.058072294970e-2 -7.375307942232e-1 2.809082212993e0 -3.833616856956e-1 1.394009383789e0 -2.571678631970e-1 8.481335694338e-1 -1.269286783320e-2 2.249219450928e-1 -9.503530290818e-1 2.155314356603e-2 -6.817090720195e-3 -8.597563963376e-1 -1.908629565129e-1 6.923678348084e0 7.378527349375e-3 -7.283997516844e0 2.450592539738e0 5.978028320200e0 -1.036003263698e1 -4.031371391529e0 4.704254963269e0 -9.834000224728e0 -2.446351370884e0 1.091671097229e0 -1.341897706957e1 3.324806202997e0 1.001305921078e0 -1.312161026897e1 -1.122133788931e0 -8.504887638961e-1 -1.353739050919e1 4.569989348320e0 1.330591099621e-1 -1.383618426014e1 -1.971272463297e0 -1.769903322765e0 -1.349206438004e1 -5.971194471672e0 
1.075622382610e0 -1.244934971631e1 -3.929145579693e-2 8.416401714697e-1 -1.362534723851e1 -2.006725343603e0 1.433971069047e0 -1.325256805358e1 -4.587032355646e0 -7.057252407395e0 -1.275019207486e1 -7.829208479995e0 -1.223112361587e1 -8.453575582378e0 -5.499813372173e0 -8.879127343231e0 -1.131632371599e1 4.641290770714e-1 -2.024618343033e0 -1.365717673314e1 -2.872792929581e0 -2.255543149716e0 -1.400309059662e1 -1.612235083722e0 -2.070626029615e0 -1.339355905508e1 -5.000316929599e0 -8.736368670888e0 -1.186212577940e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.118374563465e-1 2.539676111390e-3 -5.034514039252e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.400309059662e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.211479307083e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.400309059662e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037706491950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.279766123355e-1 5.395399876282e-1 3.839555618449e-1 7.185650331860e-1 4.240009858983e-1 5.706449640517e-1 2.399048426581e-1 5.383216096963e-1 5.200082431613e-2 4.650847760658e-2 1.780496569814e-3 4.307592130741e-2 5.143117485112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023275695262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.275656072336e-1 5.358866006284e-1 4.351167751988e-1 7.357345235381e-1 3.816007063636e-1 5.163035538301e-1 2.409991976236e-1 5.587455795327e-1 5.253551653661e-2 4.185342085027e-2 2.259062895348e-3 4.169009344995e-2 5.298505758100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042135561736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.200499504790e-1 4.960070742287e-1 3.634314444506e-1 8.093662513013e-1 4.846724437396e-1 4.902893937896e-1 1.864560164505e-1 4.391922105917e-1 6.646677452644e-2 6.976216696462e-2 1.711365205303e-2 2.607982740661e-2 7.324835575467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088193823411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.270333816973e-1 5.512605547938e-1 4.214966766413e-1 7.284695822902e-1 3.951515194968e-1 5.119973770167e-1 2.383488655498e-1 5.311437197398e-1 7.862206129020e-2 4.218482053579e-2 1.072877607271e-2 5.862659101381e-2 9.312989727317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015520123237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087511870305e-1 5.145331676050e-1 4.057100343791e-1 8.139895549843e-1 4.434586929868e-1 4.959848870796e-1 1.888027502972e-1 4.025866508251e-1 6.088191331304e-2 6.180779855414e-2 1.188033019634e-2 2.572283948095e-2 8.141031650462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021266793988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.076398376207e-1 5.158040560462e-1 4.196426446327e-1 8.212258057305e-1 4.066531441542e-1 4.448601621225e-1 2.029203903117e-1 4.522158129484e-1 7.891687548374e-2 3.780971332458e-2 1.541809411773e-2 5.051523261544e-2 6.764502487940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083944288772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.381178731571e-1 5.409403435372e-1 3.897952362971e-1 7.252869531538e-1 4.131264157769e-1 4.936858411815e-1 2.481897258986e-1 5.351906457432e-1 1.017297067771e-1 4.954323287219e-2 1.378996097588e-2 6.222854785295e-2 7.231980554811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969951629298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709079550218e-1 5.378310188789e-1 3.539127099016e-1 7.870538773516e-1 3.908320521497e-1 5.665621823963e-1 2.051108429532e-1 4.351461977725e-1 5.625575088115e-2 5.653612972805e-2 8.805121588268e-3 2.998000391416e-2 7.101778676043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039726400902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.273054625843e-1 5.376136977414e-1 4.136891305552e-1 7.210835941697e-1 4.259079129076e-1 5.478665557173e-1 2.348256681996e-1 5.472806830221e-1 5.002253156685e-2 3.902603892299e-2 1.849335972207e-3 4.376546994688e-2 4.949031959569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990571330477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.639135427703e-1 5.376972367608e-1 4.215462492282e-1 7.699541379667e-1 3.865372066530e-1 4.701026872159e-1 2.016642429281e-1 5.158478407093e-1 6.589419196449e-2 3.807812266132e-2 8.702975850770e-3 4.820418305605e-2 6.242871271237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090106310884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.609697224811e-1 5.316482194262e-1 3.937330509627e-1 7.828498941659e-1 4.454479188522e-1 5.256630557997e-1 2.201796532908e-1 4.730063038690e-1 8.510334415522e-2 4.488629700434e-2 8.810755195118e-3 5.307656666266e-2 6.473152901890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092591713697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896610208581e-1 5.142928408438e-1 4.293597834193e-1 7.870196001891e-1 4.066653235557e-1 5.361374321867e-1 2.276539792451e-1 4.096677661811e-1 8.303385441370e-2 4.535719850243e-2 1.802369679222e-2 6.181806949691e-2 8.390114801329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033600207996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.317227845598e-1 5.380258009556e-1 3.858011822558e-1 7.203313467117e-1 4.250684699639e-1 5.642439700891e-1 2.385133292460e-1 5.384859174523e-1 5.114166655118e-2 4.354574285853e-2 1.689346868673e-3 4.526727454084e-2 4.976337594258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037690682980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.277683147063e-1 5.348737311494e-1 4.357573264124e-1 7.331168995352e-1 3.827208085616e-1 5.310544279265e-1 2.462738606941e-1 5.535793597159e-1 5.261391403644e-2 4.643553716827e-2 2.346075254883e-3 3.978011307979e-2 5.137031473929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030946078901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009895565238e-1 5.062106235644e-1 3.600901096256e-1 8.265447757014e-1 4.540021841627e-1 4.977480703288e-1 2.101658208434e-1 4.188699419909e-1 6.526927948600e-2 7.102405613451e-2 1.735766942427e-2 2.485033476782e-2 7.782365634776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084675752323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.377350988145e-1 5.486835676176e-1 4.166573148168e-1 7.398050787033e-1 3.971067251794e-1 5.157085629713e-1 2.372517054097e-1 4.988231185846e-1 8.364420332817e-2 4.220775041435e-2 1.237622586238e-2 6.475785697338e-2 8.991854364771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021439058213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084362449803e-1 5.111502605279e-1 4.036842126894e-1 8.221077022679e-1 4.456614433342e-1 4.943040491760e-1 1.900961351973e-1 4.028902578047e-1 6.071467877705e-2 6.159068073136e-2 1.168969452013e-2 2.728352160307e-2 8.183017660320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024398387026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951274231150e-1 5.179409744629e-1 4.228348376216e-1 8.192722036815e-1 3.984056609982e-1 4.580003615127e-1 2.084273793124e-1 4.550282465151e-1 7.777743565951e-2 3.857928728340e-2 1.423916090177e-2 5.044411488424e-2 6.832130107742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095005564384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.386667261475e-1 5.429792186333e-1 3.881756119228e-1 7.454827491372e-1 4.152932685116e-1 5.042657243630e-1 2.486809726352e-1 5.196663333919e-1 9.892053058472e-2 4.910503158105e-2 1.275538036456e-2 5.913824035928e-2 7.187577675139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971955749575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670391203099e-1 5.373751540981e-1 3.545590411290e-1 7.819017357809e-1 4.055004295575e-1 5.633076037052e-1 2.057369099675e-1 4.335886799743e-1 5.587603541761e-2 5.611035379638e-2 8.313471638279e-3 3.124841603629e-2 7.139879816405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031028942382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.338013281836e-1 5.356061389529e-1 4.064380166233e-1 7.263156431657e-1 4.266193211977e-1 5.469957846287e-1 2.272260883736e-1 5.429238890322e-1 4.989172697317e-2 3.972526710305e-2 1.726009680627e-3 4.469717784203e-2 4.906255062506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994683154171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744739412509e-1 5.332947055591e-1 4.212516180309e-1 7.880758915869e-1 3.860741910744e-1 4.574261556182e-1 1.966935346089e-1 5.100609405658e-1 6.904147634769e-2 3.555007474810e-2 9.295167471040e-3 4.929227115632e-2 6.415318615279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088403785225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.576820930733e-1 5.358106836139e-1 4.132253246693e-1 7.654752906686e-1 4.236979864387e-1 5.039288453149e-1 2.239949141928e-1 5.056312659028e-1 8.567992919766e-2 4.364459231584e-2 9.284101233141e-3 5.555672009889e-2 6.479203850460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072862381902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706872228542e-1 5.295560741575e-1 4.198077818623e-1 7.757182045302e-1 4.087657526912e-1 5.015988025247e-1 2.280709087731e-1 4.630579811371e-1 8.400912548253e-2 4.051444744631e-2 1.357842480473e-2 6.001912829489e-2 7.747852734295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039781690945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.343094526505e-1 5.335638841279e-1 3.854948519578e-1 7.367769974454e-1 4.468117435211e-1 5.648927048789e-1 2.345990626635e-1 5.095160536916e-1 5.306416582106e-2 4.430378981787e-2 2.125234298820e-3 4.284121365281e-2 5.148253641753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042782832799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.301339577140e-1 5.319985694148e-1 4.283653478438e-1 7.416190465459e-1 3.815433283214e-1 5.513844076004e-1 2.467080472343e-1 5.429890766390e-1 5.009675122427e-2 4.964949523647e-2 1.897697389100e-3 3.797892087008e-2 4.841818676526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028153393981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828852364272e-1 5.213718435732e-1 3.644877783125e-1 8.202436718578e-1 4.228094009349e-1 5.250328380383e-1 2.254610806892e-1 4.065222687336e-1 6.265094316571e-2 7.031387478251e-2 1.504639904330e-2 2.567937121155e-2 8.564868721159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102367205227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.499800257343e-1 5.370725882086e-1 4.002490948729e-1 7.468068279939e-1 4.031017454808e-1 5.116933754556e-1 2.523327743625e-1 4.996812659141e-1 9.544014611573e-2 4.501832926295e-2 1.479488364249e-2 6.684172675366e-2 7.935442142929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017942541441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.200548937039e-1 5.063924247302e-1 3.910500686689e-1 8.349404631107e-1 4.430698356956e-1 4.723756922139e-1 1.933794532325e-1 4.080576937321e-1 6.446171238661e-2 6.258068073838e-2 1.466521297106e-2 2.598376730773e-2 8.093064294927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042486464571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983598367927e-1 5.064020922697e-1 4.375749702590e-1 8.167422712567e-1 3.891137824073e-1 4.912481667365e-1 2.140783608859e-1 4.271957071939e-1 7.448827195122e-2 4.141539255344e-2 1.734934409722e-2 5.502616365311e-2 7.349210451454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090221452454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.283873472592e-1 5.547489347326e-1 3.791523207108e-1 7.327329354054e-1 4.199199726254e-1 5.022289578538e-1 2.537232883463e-1 5.222463311544e-1 1.105461048495e-1 5.055596915391e-2 1.300971757651e-2 5.927006981889e-2 6.369950296739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971115209239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837334684530e-1 5.336173043585e-1 3.829728461467e-1 7.736348888154e-1 4.062473150247e-1 5.613416112654e-1 1.867646125108e-1 4.357561995531e-1 5.346569783311e-2 5.037890297599e-2 7.359280805639e-3 3.206377453205e-2 6.377930696508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047549246682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.206832631031e-1 5.423102892585e-1 4.188924116755e-1 6.986646875215e-1 4.312283137175e-1 5.522950896215e-1 2.409442965489e-1 5.536295848332e-1 4.992866104084e-2 4.115140466542e-2 2.015877112568e-3 4.462259089215e-2 5.118277669083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988393828663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453254478066e-1 5.470974330380e-1 4.244613741485e-1 7.508658126236e-1 3.811734490983e-1 4.734474109453e-1 2.092252992284e-1 5.317919692188e-1 6.277304757402e-2 3.986387297464e-2 8.151307095075e-3 4.749089812694e-2 6.672650678475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087049854914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792326747939e-1 5.202425557539e-1 3.935274300480e-1 8.282358978673e-1 4.681418351165e-1 5.219785521535e-1 1.968840851086e-1 4.451589904701e-1 8.299631644721e-2 4.282951032704e-2 7.619013111362e-3 4.152137409428e-2 5.868161962248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095283108740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084535976808e-1 5.092127291161e-1 4.411335311726e-1 7.713988681430e-1 4.170071397716e-1 5.432814535134e-1 2.103200598252e-1 4.028162019654e-1 7.820594120994e-2 4.744139375840e-2 1.886802988426e-2 6.239453420559e-2 8.474962849344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013674009377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019039923509e-1 5.202359835099e-1 4.359888300437e-1 8.144360306992e-1 4.163789183461e-1 4.488893986679e-1 1.580434497968e-1 5.234126162389e-1 5.915510502711e-2 3.114423538346e-2 5.811742458540e-3 4.306489702029e-2 5.520880983419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027124086873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006331565761e-1 5.156339653552e-1 4.354492620169e-1 8.288778146089e-1 4.404367378247e-1 5.098248194823e-1 1.524091042374e-1 4.500301811130e-1 4.783638165715e-2 4.260836574819e-2 5.108937660897e-3 3.131420175299e-2 6.696115883947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051356813776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.212744864831e-1 5.427899076509e-1 4.103955978651e-1 6.936316706885e-1 4.251525269223e-1 5.725121296399e-1 2.393611599362e-1 5.538193165373e-1 5.232597646044e-2 4.550139617318e-2 1.909308137128e-3 4.244132217841e-2 5.024201510360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031625581469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306425174850e-1 5.347582074234e-1 4.218539363757e-1 7.370922545345e-1 3.907448849802e-1 5.621111306794e-1 2.364827771737e-1 5.372091109583e-1 5.139582033251e-2 4.323294099225e-2 1.765394308674e-3 3.662577332815e-2 4.771083289693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032474868764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.356530981009e-1 5.326700214405e-1 4.185842841582e-1 7.475324964736e-1 4.042283598793e-1 5.502027565464e-1 2.292925169027e-1 5.360465325514e-1 4.931804000933e-2 4.362327449942e-2 1.962320030588e-3 3.592382488392e-2 4.743734328741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009501348877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.372369677689e-1 5.361306730739e-1 4.063723249510e-1 7.362641438094e-1 4.236806101398e-1 5.362517525545e-1 2.082783968997e-1 5.464607246139e-1 4.775876575794e-2 3.860566117912e-2 1.594693299788e-3 4.223452147874e-2 4.863211334986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035465276669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.345893470362e-1 5.353660503027e-1 4.047996901359e-1 7.275616002213e-1 4.254904091703e-1 5.448052367175e-1 2.267260334668e-1 5.525508937586e-1 4.905974427630e-2 3.903233337591e-2 1.850397787037e-3 4.457834973599e-2 4.905519068443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997555923370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842206993314e-1 5.301897239263e-1 4.023791209929e-1 8.014602472244e-1 3.892011629788e-1 4.444203081695e-1 1.933963854778e-1 5.233435857925e-1 7.159631487193e-2 3.691389755999e-2 9.149930996863e-3 4.831027163340e-2 6.297427441450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987119717072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.506715567798e-1 5.439483115079e-1 3.769037037493e-1 7.564810904634e-1 4.016440017475e-1 4.917557924289e-1 2.039851779199e-1 5.361552779614e-1 7.600991231691e-2 3.761857994417e-2 8.129783228154e-3 4.772999387854e-2 5.608653514649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078389341792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.169535714607e-1 5.452294701631e-1 4.267642110546e-1 6.771446272823e-1 4.130901967423e-1 5.552526058976e-1 2.625783727996e-1 5.793379801642e-1 5.439467855229e-2 4.627597330707e-2 2.177689197521e-3 4.610125499492e-2 5.308871017540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004957942657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904799353700e-1 5.198762075519e-1 3.912530360381e-1 8.022593105258e-1 4.259697077952e-1 5.128012739581e-1 1.860733742665e-1 4.394699658825e-1 5.669504558806e-2 5.649892422090e-2 8.788780825945e-3 3.046401871532e-2 8.432836191878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009230588137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892093819493e-1 5.209866946915e-1 3.986180806140e-1 8.195497744725e-1 3.991593054533e-1 4.466418439148e-1 1.969053922860e-1 5.016756754474e-1 7.704285287213e-2 3.511966662107e-2 1.085741032575e-2 4.916338347539e-2 6.430112601367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009747656452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972418249414e-1 5.218671901039e-1 4.252321003232e-1 8.101408710364e-1 4.141330540197e-1 4.487837379548e-1 1.681802379059e-1 5.220446274305e-1 6.102460500873e-2 3.283691509363e-2 6.610893410014e-3 4.546103272646e-2 5.619056649761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020246945633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941113369367e-1 5.153206712213e-1 4.245623977164e-1 8.324295949614e-1 4.300787648210e-1 5.102231300853e-1 1.616875483714e-1 4.542463131318e-1 4.731728736221e-2 4.511450485598e-2 5.254988549640e-3 3.216047265125e-2 6.773993496864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072021952604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.155389074302e-1 5.440885681703e-1 4.194647140886e-1 6.888215340681e-1 4.244337093846e-1 5.681054493739e-1 2.529638747466e-1 5.594534985618e-1 5.365647708485e-2 4.796545912962e-2 1.772007327160e-3 4.653771498036e-2 4.922003825772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038917674835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.247621437412e-1 5.342053628440e-1 4.170730935101e-1 7.342148200244e-1 3.918357385645e-1 5.628940819850e-1 2.492317816729e-1 5.403122601511e-1 5.113332782261e-2 4.606270757722e-2 1.873011174805e-3 3.765677458026e-2 4.766257118665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030631302762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.320069202585e-1 5.338784129929e-1 4.205984815491e-1 7.429518994979e-1 4.031800483862e-1 5.529557510098e-1 2.321734811874e-1 5.343208599555e-1 4.980008034981e-2 4.280939126850e-2 1.842894972327e-3 3.702646187336e-2 4.708661946045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016100331581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.350096910680e-1 5.350481513596e-1 4.027731420229e-1 7.406482756679e-1 4.217997277087e-1 5.353539733932e-1 2.172838185759e-1 5.488292550061e-1 4.739461649720e-2 3.844134720825e-2 1.539648813481e-3 4.315020451675e-2 4.882847974363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033223346181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.318486650996e-1 5.374298998595e-1 4.000410515497e-1 7.214361405078e-1 4.155294904923e-1 5.455385899605e-1 2.335522483485e-1 5.579458102338e-1 5.030052174452e-2 4.078012097452e-2 1.827327179338e-3 4.743806575156e-2 4.955541447895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018654409653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970251212163e-1 5.198443531397e-1 4.043049207718e-1 8.248824731460e-1 3.994853363478e-1 4.255960862759e-1 1.952898185823e-1 5.122641330984e-1 7.936757508566e-2 3.386023341234e-2 1.131136164675e-2 5.174922058127e-2 6.367377634872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982042471793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771115139443e-1 5.339190980990e-1 3.815226864187e-1 7.833705125127e-1 4.000767675814e-1 4.590311703210e-1 1.953394709233e-1 5.288437245219e-1 7.178299238504e-2 3.499962748983e-2 8.487697963201e-3 4.803092662057e-2 5.952628301231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075456401758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.167915359223e-1 5.454913130356e-1 4.298261328940e-1 6.781491316571e-1 4.104535516139e-1 5.567851097309e-1 2.615865078930e-1 5.762498925927e-1 5.384100479734e-2 4.769523256483e-2 2.031943151020e-3 4.538103164010e-2 5.117401426487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005138401338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855329159079e-1 5.222184264681e-1 3.874873612472e-1 8.123233110548e-1 4.245303558686e-1 5.199295000994e-1 1.861739771848e-1 4.399486311714e-1 5.430928817370e-2 5.336995500034e-2 7.553376429101e-3 3.274984966575e-2 7.901145306724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995712193817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837115273568e-1 5.260414675017e-1 3.892336359980e-1 8.130099426969e-1 3.923915543502e-1 4.550036876563e-1 1.894303626470e-1 5.274560651847e-1 7.004603034869e-2 3.572605996915e-2 7.746866253681e-3 4.663758362183e-2 5.927741023246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997283254085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844321185348e-1 5.268105532956e-1 3.856116836031e-1 8.134064954542e-1 3.990859375484e-1 4.450988290655e-1 1.954396664790e-1 5.250138702300e-1 7.066664764548e-2 3.606253634188e-2 8.733862570557e-3 4.762102287278e-2 5.930003044423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010425085415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928787151573e-1 5.197098411521e-1 4.072635692203e-1 8.074268127185e-1 4.281597928726e-1 5.177356590554e-1 1.727667082145e-1 4.477544455057e-1 5.134201633440e-2 5.232971896844e-2 6.592762006031e-3 3.166741533440e-2 7.479762887495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065947779355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.189895608249e-1 5.434386286201e-1 4.241919819138e-1 6.966473151579e-1 4.186814908556e-1 5.592624054425e-1 2.500242384848e-1 5.605195744514e-1 5.252525817642e-2 4.476788946578e-2 1.782911471096e-3 4.589036534511e-2 4.922615914574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026354573846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.276525791439e-1 5.357619894324e-1 4.181699148768e-1 7.246052637431e-1 3.860270402043e-1 5.703923862453e-1 2.420424337900e-1 5.373668855295e-1 5.154859057605e-2 4.701322632533e-2 1.682358887063e-3 3.854876659297e-2 4.554313849881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031286138928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.276720257849e-1 5.366465991919e-1 4.232196109801e-1 7.300045894166e-1 4.076475185280e-1 5.582403857221e-1 2.366859900187e-1 5.342268299683e-1 4.987603442662e-2 4.178955644314e-2 1.963347076480e-3 3.788637598158e-2 4.542727538996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034383466212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.284777414648e-1 5.373181102754e-1 4.104740644423e-1 7.261032792754e-1 4.247231743353e-1 5.408359985881e-1 2.325728942442e-1 5.472675498993e-1 4.772095484971e-2 4.451494364612e-2 1.835086291018e-3 4.366399398336e-2 4.887567491721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044170474141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.316400899164e-1 5.322602951726e-1 3.782026319358e-1 7.559370618348e-1 4.332539244580e-1 5.586679609990e-1 2.408111218843e-1 5.235346750570e-1 5.085798320751e-2 4.458805736406e-2 2.165973118050e-3 4.024958660805e-2 5.200111258522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029883425311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007628237326e-1 5.118008345235e-1 4.401030184378e-1 8.060235497952e-1 3.879747003666e-1 4.757438067602e-1 2.054409285652e-1 4.359331431018e-1 7.679241508630e-2 4.028613530655e-2 1.781600157586e-2 5.908713039532e-2 7.211893766362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985181826380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.390555956112e-1 5.480617943357e-1 3.602400046482e-1 7.347082786666e-1 3.905100121631e-1 5.257449248953e-1 2.189429702333e-1 5.399174635995e-1 7.731913397377e-2 3.891716878322e-2 8.068936297463e-3 4.804922921038e-2 5.564631396266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079043659529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.134009949142e-1 5.466965409632e-1 4.289546253814e-1 6.800260187419e-1 4.132919432509e-1 5.337361282461e-1 2.699320194158e-1 5.823008340830e-1 5.537549019766e-2 4.733202981003e-2 2.337056536735e-3 4.692510275389e-2 5.873487523404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008823659287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982070336071e-1 5.160648969857e-1 3.804912132374e-1 8.122685539270e-1 4.181767192813e-1 4.765762389182e-1 2.069183982281e-1 4.381804621645e-1 6.490113819930e-2 6.780309230914e-2 1.633221980838e-2 2.710598618838e-2 8.579770643243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993102060379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646933279552e-1 5.403653497543e-1 4.181130635513e-1 7.650878487552e-1 3.864035442035e-1 4.735374192052e-1 1.971368352947e-1 5.167041960648e-1 6.732534590519e-2 3.670293399700e-2 9.312959609014e-3 4.854665269407e-2 6.917258338980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997668912452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727700188371e-1 5.349420497387e-1 3.704814508074e-1 7.844406428859e-1 4.169064373506e-1 5.496008418739e-1 2.088671503723e-1 4.195335194324e-1 6.062045890305e-2 6.130868641943e-2 1.090104494287e-2 2.765696040828e-2 7.963965048005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049269937476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.672354864883e-1 5.335411824656e-1 4.301429629171e-1 7.642410664699e-1 4.223665049774e-1 4.922706882421e-1 1.978487071189e-1 5.043260676742e-1 7.570216014913e-2 3.954238774143e-2 7.766674212027e-3 4.978936552083e-2 6.449668349935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007127407501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903462448686e-1 5.268687692487e-1 4.224533693281e-1 8.059193420483e-1 4.028188090190e-1 4.569603939262e-1 1.764450602723e-1 5.185918515558e-1 6.526046778688e-2 3.396118394613e-2 6.968473988168e-3 4.183589339016e-2 5.869754812317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995462964536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796263136776e-1 5.309175778458e-1 3.968296948093e-1 7.683485012222e-1 4.264624614599e-1 5.242420899474e-1 1.864468394370e-1 4.394270249981e-1 5.643115018535e-2 6.027289985501e-2 9.309730591713e-3 3.015037080626e-2 8.699830970049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120305476338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532857326164e-1 5.328590326655e-1 4.163105696237e-1 7.786122801345e-1 4.033264597584e-1 4.972570555910e-1 2.461477095448e-1 5.026539640361e-1 9.816244861965e-2 4.334119142430e-2 1.198359819312e-2 6.342014747948e-2 7.294528665126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.123291705512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737440783851e-1 5.208959654641e-1 4.002031964870e-1 7.708914445448e-1 4.268998910996e-1 4.605217051961e-1 2.494396414679e-1 5.061685532023e-1 1.058195190550e-1 4.404448987352e-2 1.705705038502e-2 7.028116245788e-2 7.732500789400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014000175633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872564943926e-1 5.208578613679e-1 3.903195087987e-1 7.872490063097e-1 4.040417179474e-1 4.309238055627e-1 2.117495835079e-1 5.203360273906e-1 8.499744629267e-2 3.657332634562e-2 1.447333331152e-2 5.943702612826e-2 6.578503827783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082763120794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.127241993042e-1 5.426185372508e-1 4.277790028124e-1 7.142194506081e-1 4.155865519033e-1 5.475197989278e-1 2.660552535770e-1 5.581730795158e-1 5.576152174946e-2 4.246386963352e-2 2.327512914650e-3 4.617966975387e-2 5.135467284277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.125256103386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547516551431e-1 5.322438544371e-1 4.041982016613e-1 7.660507105305e-1 4.117098234099e-1 4.999321489319e-1 2.526317745704e-1 4.980190490198e-1 1.036970111395e-1 4.483932177881e-2 1.348181910376e-2 6.636340517730e-2 7.733732848255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989656152896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592371966619e-1 5.358874294358e-1 3.474006818010e-1 7.810566484240e-1 4.150291689955e-1 5.600934890707e-1 2.239146199030e-1 4.249063255859e-1 5.933651688179e-2 6.294415100937e-2 1.074111922894e-2 3.043694694165e-2 7.867185895617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037020031423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.228236895700e-1 5.355832427436e-1 4.208399647572e-1 7.247350859071e-1 3.989899764802e-1 5.635872388660e-1 2.488783761449e-1 5.364402006414e-1 5.063760779012e-2 4.754975916990e-2 1.805855080429e-3 3.934670765814e-2 4.580232661454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036352184517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.308811339871e-1 5.362880843586e-1 4.051760608723e-1 7.219704458876e-1 4.190806595247e-1 5.434449450313e-1 2.350053958332e-1 5.564961128357e-1 4.972534831991e-2 4.218313362318e-2 1.686059263644e-3 4.560180600933e-2 4.881299896981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995427514264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600958317397e-1 5.340220406104e-1 3.557178500491e-1 7.819891959419e-1 4.061741111691e-1 5.445081332290e-1 2.317466063591e-1 4.242719847496e-1 6.226946320978e-2 6.779408018392e-2 1.263890384984e-2 2.899321893965e-2 8.520609423305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.141924176430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646134315676e-1 5.202951283639e-1 4.141651630734e-1 7.675174034966e-1 4.171262516253e-1 4.970840044365e-1 2.583404233060e-1 4.892938375550e-1 1.023237109240e-1 4.444774227003e-2 1.624949249543e-2 6.957279673569e-2 8.089479058080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005429235880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926255516865e-1 5.236235799955e-1 3.914840860134e-1 8.176183593470e-1 4.052564311271e-1 4.217275864883e-1 1.979534946709e-1 5.176593056734e-1 7.873033552178e-2 3.362106794304e-2 1.113173552374e-2 5.139090375869e-2 6.260679813103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008711467980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872479274934e-1 5.230132370717e-1 4.030517171876e-1 8.077196665480e-1 4.346023637962e-1 5.199543795177e-1 1.784645979847e-1 4.334093638303e-1 5.460569674741e-2 5.329025303887e-2 6.976579715215e-3 3.100663341982e-2 7.536905162871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.123848895647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682373995706e-1 5.202427452770e-1 4.137394191544e-1 7.728964830635e-1 4.219946439881e-1 4.943273448888e-1 2.464019738930e-1 4.823617682664e-1 9.889355363896e-2 4.313607626074e-2 1.466043595141e-2 6.579112481674e-2 8.116592687716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098936208448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.515425323733e-1 5.418029652842e-1 4.153905575159e-1 7.679863995775e-1 4.006275217223e-1 5.144875769111e-1 2.399910420468e-1 4.853438286821e-1 8.818931166153e-2 4.309689737355e-2 1.144295449199e-2 6.096974010185e-2 7.806488070593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990093536168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781432224955e-1 5.305731224562e-1 3.981440919738e-1 7.946571444519e-1 3.973508740388e-1 4.576864802377e-1 1.864531296877e-1 5.319242464346e-1 6.680608019707e-2 3.546932323948e-2 7.097070050886e-3 4.728476447740e-2 5.850398642713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064448336018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.183245226489e-1 5.397560037460e-1 4.278355782080e-1 7.091814129614e-1 4.189527120930e-1 5.539865207769e-1 2.504162653679e-1 5.575317701987e-1 5.220140515952e-2 4.117049819116e-2 1.900231246968e-3 4.467316979428e-2 4.851824562483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.108401607170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.504786045561e-1 5.374033540893e-1 4.207626209221e-1 7.768364661874e-1 3.934754522047e-1 4.951295825033e-1 2.439255306989e-1 5.056397356768e-1 9.373208667675e-2 4.287382613988e-2 1.130101183198e-2 6.289636221688e-2 7.394697346602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994219729249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569818768136e-1 5.362552953716e-1 3.514874370201e-1 7.797496037212e-1 4.094612216460e-1 5.515108726433e-1 2.299269259869e-1 4.260682629364e-1 6.112457220562e-2 6.551802609525e-2 1.185193373621e-2 3.034888414241e-2 8.393481693002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043186931798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.206780895656e-1 5.374168071630e-1 4.195677606194e-1 7.213167596070e-1 3.990523500809e-1 5.616096020899e-1 2.533552193551e-1 5.422731640646e-1 5.158087270001e-2 4.755931051357e-2 1.851380478771e-3 3.942968822132e-2 4.749592733924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034374410057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.243904965162e-1 5.409518246213e-1 4.012802798725e-1 7.105620426971e-1 4.132222036910e-1 5.435438686791e-1 2.445355411249e-1 5.572243357306e-1 5.236549747545e-2 4.633499284945e-2 1.993904111470e-3 4.807535242715e-2 4.989407026085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994718870925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569819135232e-1 5.428213269688e-1 3.594580190560e-1 7.780267315459e-1 4.130183459376e-1 5.678550242171e-1 2.178544256148e-1 4.235055122235e-1 5.971721617039e-2 5.914813802786e-2 9.840065996453e-3 3.030588352991e-2 7.618626811322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.128967952403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762883909892e-1 5.141962359600e-1 4.075004946003e-1 7.748753124957e-1 4.304271714164e-1 4.539244889445e-1 2.457324331949e-1 5.174806934769e-1 1.040482801805e-1 4.242447975255e-2 1.610315167243e-2 7.133501133813e-2 7.463180838183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028955500669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.092951399043e-1 5.069722889827e-1 3.966316781855e-1 8.471257789951e-1 4.097292374948e-1 3.967390670801e-1 2.023752754113e-1 5.075002222515e-1 8.253446700047e-2 3.262691721944e-2 1.431128764930e-2 5.530723699337e-2 6.780690350070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996587653530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756245417192e-1 5.320326723977e-1 3.930367735806e-1 7.703824599094e-1 4.218786098762e-1 5.226457347927e-1 1.922106623880e-1 4.412561472683e-1 5.858600336513e-2 5.969912291047e-2 9.449381387020e-3 3.211083131224e-2 8.767471262280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048799740044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.462174603009e-1 5.509185121499e-1 3.997591999199e-1 7.250353520217e-1 4.268699941928e-1 4.742062284728e-1 2.205244000148e-1 5.286960598578e-1 9.998690313013e-2 4.565426956192e-2 1.246443342316e-2 5.705094159078e-2 6.141598540746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077326776434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625367914358e-1 5.358335588257e-1 4.174311606878e-1 7.880847781075e-1 4.118838524443e-1 4.907535281763e-1 2.106914503015e-1 5.158681082136e-1 8.279342711274e-2 3.888284427272e-2 8.255417310455e-3 5.015519454272e-2 6.415666500245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991237487253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795675156482e-1 5.325472126323e-1 4.085658280158e-1 7.832756504706e-1 3.943490004581e-1 4.619750543574e-1 1.853716051781e-1 5.315091561209e-1 6.645202699091e-2 3.751143168990e-2 7.023452148697e-3 4.429385060987e-2 5.879570293200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058168091736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.242295109973e-1 5.390300684419e-1 4.262678000495e-1 7.118144260272e-1 4.231246520153e-1 5.516976404713e-1 2.412613346543e-1 5.563675960027e-1 5.160923577464e-2 3.660905560782e-2 2.096133883912e-3 4.377130375965e-2 5.028933405088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049978073777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717560373541e-1 5.336093800846e-1 4.263690738339e-1 7.724171272908e-1 4.338343019530e-1 4.878259293211e-1 1.915749565021e-1 5.120957688772e-1 7.305284227814e-2 3.611556462695e-2 7.007515538036e-3 4.629901908391e-2 5.802055703344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990008585979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832567791285e-1 5.331478979534e-1 3.896689303218e-1 7.771755238888e-1 4.329339183793e-1 5.538810093583e-1 1.816030219151e-1 4.355298241782e-1 5.366333643293e-2 4.877308511777e-2 7.289827609317e-3 2.794378576316e-2 6.514164593285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009336783136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.337341711274e-1 5.369692933300e-1 4.228025483740e-1 7.290920474155e-1 4.003972511846e-1 5.561396181211e-1 2.196439627133e-1 5.346676868142e-1 5.047123027770e-2 4.065251706472e-2 1.598068174974e-3 3.635084367288e-2 4.681754486600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019168009528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.372134690583e-1 5.373776504561e-1 4.108680826541e-1 7.168228961262e-1 4.297246001535e-1 5.455310698971e-1 2.135749739543e-1 5.445293037176e-1 4.874558347042e-2 4.475229749203e-2 1.570130243653e-3 3.959241669898e-2 4.886553560550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078548404062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.242007803750e-1 5.372147537907e-1 4.363706905660e-1 7.194601558869e-1 4.179030556488e-1 5.473430074062e-1 2.513806126470e-1 5.573491830020e-1 5.260720201855e-2 4.228761001640e-2 2.356587255600e-3 3.983611592170e-2 5.023864952709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017436451349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.426747251644e-1 5.262069211420e-1 4.235220677752e-1 7.646253892140e-1 4.112610676536e-1 5.418908242435e-1 2.137232731948e-1 5.186031511619e-1 4.983058900605e-2 4.185262046502e-2 2.021233780930e-3 3.701149979248e-2 4.421308875483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968267951068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.515532079755e-1 5.465944431123e-1 3.961741314016e-1 7.334183672673e-1 4.287479838983e-1 5.605900163080e-1 1.985170375686e-1 4.631633575749e-1 5.175330629037e-2 5.333810589348e-2 6.901114538559e-3 3.083479962857e-2 4.668207961026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977394245198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.123092212774e-1 5.872213204725e-1 3.909623956748e-1 6.384412290249e-1 4.108817331202e-1 5.051549876225e-1 2.332566430393e-1 5.410438079019e-1 6.356727722939e-2 5.120353804339e-2 2.868979303922e-2 5.758825396761e-2 5.707404478442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966256943057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777823218924e-1 5.374700655531e-1 4.091784426961e-1 7.472071935696e-1 4.304929692237e-1 5.136714958897e-1 1.742924599804e-1 4.645555782981e-1 4.820846564910e-2 5.932505556419e-2 9.204056449492e-3 2.984321634301e-2 6.502562194788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952446844883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594997683808e-1 5.518420856356e-1 4.229219141758e-1 7.078782565280e-1 4.150272526944e-1 4.643272879421e-1 1.850506231539e-1 5.238204948659e-1 6.196417552988e-2 4.136770081011e-2 1.103036006659e-2 5.269552637313e-2 5.502139872697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000141021478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667756019579e-1 5.438321836615e-1 4.270011345134e-1 7.183237972516e-1 3.966450907558e-1 4.893127559562e-1 2.064977023470e-1 5.109081933562e-1 7.456351867838e-2 3.745432005887e-2 1.599128830197e-2 5.292538039695e-2 5.991005424256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977712422224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685515696750e-1 5.456491362691e-1 4.012919863096e-1 7.443810579721e-1 4.599206888542e-1 5.243016845642e-1 1.887979845699e-1 4.211758672291e-1 5.280874997181e-2 6.740568270645e-2 1.349236029048e-2 2.650569423669e-2 6.342995957580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025276331008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.404358631048e-1 5.304447541985e-1 4.070611191323e-1 7.500968556374e-1 4.290557690466e-1 5.307760270278e-1 2.170838042060e-1 5.422938611115e-1 4.709757718288e-2 3.803707579804e-2 1.793142273835e-3 4.137650957211e-2 4.972397271593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984126749402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854833588304e-1 5.327951921873e-1 4.422495487480e-1 7.728365733004e-1 4.253671367440e-1 4.501712481256e-1 1.734499572312e-1 4.986791568798e-1 5.663428436724e-2 3.405822019111e-2 9.021719326793e-3 4.897899426499e-2 5.440135920525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003057955174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614409078010e-1 5.434639470078e-1 4.426940115066e-1 7.331883537883e-1 4.369335313550e-1 4.702634865494e-1 1.864949933582e-1 4.983519348091e-1 6.387592200495e-2 3.538087702322e-2 1.122253019514e-2 6.167629300744e-2 5.807116676809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033220860083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600807255131e-1 5.340620973173e-1 4.228860483358e-1 7.589698727452e-1 4.368889452334e-1 4.982605755211e-1 1.961094943882e-1 5.275975624919e-1 5.668077870078e-2 3.744612313283e-2 5.617433836181e-3 4.601797212197e-2 5.260323074490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063026204962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.230345028877e-1 5.410703337242e-1 4.348584664182e-1 7.019573081601e-1 4.178202884086e-1 5.524109635611e-1 2.422512088128e-1 5.594411613880e-1 5.260778327301e-2 4.375602516206e-2 2.064760938780e-3 4.097561760327e-2 5.077778462396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011710920105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.396608583132e-1 5.289829625392e-1 4.186795067704e-1 7.653785001210e-1 4.117726208424e-1 5.483813840158e-1 2.105695669587e-1 5.179617978278e-1 5.093972043852e-2 3.741084060543e-2 1.659433980284e-3 3.570994120909e-2 4.460378648352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968774385552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708952740356e-1 5.369207119898e-1 4.036806129120e-1 7.296954238504e-1 4.386113263356e-1 5.548176297567e-1 1.782999833105e-1 4.682829543947e-1 4.978974600019e-2 4.995172372466e-2 4.389518468924e-3 3.411521199891e-2 4.932426877431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022874751346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.429814544052e-1 5.438271099879e-1 4.202182822240e-1 7.386874843820e-1 4.335055860757e-1 4.884598051487e-1 2.053789960800e-1 5.379442897143e-1 5.732236293803e-2 4.428253194671e-2 8.043483863527e-3 4.955808448703e-2 5.266528009349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972587055163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753215948121e-1 5.406372857755e-1 4.145557511820e-1 7.436282259263e-1 4.379722496192e-1 5.180523475310e-1 1.736066959982e-1 4.586160070618e-1 4.992608676896e-2 5.723264929878e-2 9.165307484030e-3 3.075535936707e-2 6.311749433775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957609658123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770969404119e-1 5.409867111949e-1 4.217462693242e-1 7.452842952331e-1 4.097882030805e-1 4.776027143359e-1 1.719842833899e-1 5.113508398721e-1 5.851421818753e-2 3.647256552196e-2 7.774697490350e-3 4.640444420193e-2 5.260347587915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023350545966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.609464615146e-1 5.355305349173e-1 4.348976775488e-1 7.634584214768e-1 4.334421350399e-1 4.757571980538e-1 1.916652537894e-1 5.096714800547e-1 6.081436241684e-2 3.447020327565e-2 8.487777169716e-3 5.821065859157e-2 5.599838211715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963324007799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657676422588e-1 5.506558501706e-1 3.966663633065e-1 7.246687527095e-1 4.554263967283e-1 5.275699397740e-1 1.841540337542e-1 4.376946312095e-1 5.160148561128e-2 6.462762657285e-2 1.265004178105e-2 2.977079884000e-2 6.207044508288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028338831120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.385135845883e-1 5.284038148027e-1 3.996957227899e-1 7.659695539506e-1 4.189887965490e-1 5.301889641899e-1 2.267637895578e-1 5.429794293640e-1 4.767565804196e-2 3.876426525169e-2 1.724161013745e-3 3.933862446408e-2 4.933246655651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960482494508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725589257106e-1 5.467122564652e-1 4.238461305015e-1 7.309877563558e-1 4.159106813206e-1 4.433726817595e-1 1.858663085855e-1 5.151918885317e-1 6.133487212262e-2 4.076953730416e-2 1.392961051499e-2 5.377965013164e-2 5.622219520447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017169384296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.507946564893e-1 5.453132122885e-1 4.290570487046e-1 7.275436901714e-1 4.192216908481e-1 4.676488847391e-1 2.131878022226e-1 5.147313561013e-1 6.986313519444e-2 4.050116307716e-2 1.657983549127e-2 6.337119834774e-2 5.935571062041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006814287726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.359729794996e-1 5.586269511267e-1 4.074043706146e-1 7.090300406068e-1 4.153824629660e-1 4.905591350982e-1 2.167559447748e-1 5.479652282421e-1 6.156188855579e-2 4.700159565192e-2 1.085736080355e-2 5.091644274243e-2 5.477988704384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077061126891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220553170752e-1 5.415249820432e-1 4.415490721989e-1 7.116377772636e-1 4.146086369389e-1 5.453892397305e-1 2.527446726748e-1 5.566444780463e-1 5.527992314863e-2 4.209281229846e-2 2.505880936169e-3 3.956579884923e-2 5.146253568683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013986129760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.365232174230e-1 5.314323893445e-1 4.199051451815e-1 7.528485379894e-1 4.132724959402e-1 5.510231169990e-1 2.142928127115e-1 5.199532843040e-1 5.070896733685e-2 4.053835574965e-2 1.820834550141e-3 3.746750142571e-2 4.419947080440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972445291042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674025507153e-1 5.365712228896e-1 4.007080915831e-1 7.340149856872e-1 4.436088997545e-1 5.545481099851e-1 1.806217171413e-1 4.644051866807e-1 4.943685805981e-2 5.117268068532e-2 4.691568802255e-3 3.646674584990e-2 4.879667320775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053380023363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675451076123e-1 5.230338207749e-1 4.302361304441e-1 7.945699936034e-1 4.356144621448e-1 4.938712439314e-1 1.967569155534e-1 5.207489816848e-1 5.469546916160e-2 3.564586413586e-2 5.199489652879e-3 4.447769379733e-2 5.098485086645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960322104579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741115397902e-1 5.444030368996e-1 4.084008502712e-1 7.192187920997e-1 4.399587485105e-1 5.199581548738e-1 1.719879089876e-1 4.662727044301e-1 5.008665493282e-2 5.795653802072e-2 1.079433084991e-2 2.968212316653e-2 6.749072174663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942298563719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667822314439e-1 5.527504579291e-1 4.109866886859e-1 7.098848851924e-1 4.031708099392e-1 4.775690778705e-1 1.880111594668e-1 5.113874808917e-1 6.470574888479e-2 3.602704236510e-2 1.293007174470e-2 5.368166932123e-2 5.441123998383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996270181222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531629177225e-1 5.501390352642e-1 4.313468716407e-1 7.228080263442e-1 4.407802883923e-1 4.645168583049e-1 1.904080956416e-1 5.029308228875e-1 6.541458405627e-2 3.991138331811e-2 1.331903715992e-2 6.275087181042e-2 5.878138867977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971539000080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769595988248e-1 5.424422953059e-1 4.078140917006e-1 7.326618403373e-1 4.603785915376e-1 5.192976941624e-1 1.826586353710e-1 4.332245202639e-1 5.283002058227e-2 6.246281841657e-2 1.216439959408e-2 2.640942368893e-2 6.223507029456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034417712767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.443255240843e-1 5.259698111939e-1 4.072084354082e-1 7.767392037568e-1 4.321331240281e-1 5.319370388675e-1 2.125618131184e-1 5.319190441039e-1 4.761355566168e-2 3.613258295669e-2 1.687875804851e-3 3.758787072837e-2 4.860183305444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973922743478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820328895334e-1 5.395385269273e-1 4.455871001214e-1 7.421219270560e-1 4.210600211363e-1 4.564213340162e-1 1.701506502675e-1 5.061284103551e-1 5.978099531996e-2 3.470508407334e-2 9.755276955476e-3 5.199336236266e-2 5.464716535340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989775232512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684502369531e-1 5.406101804412e-1 4.492102890439e-1 7.378531745109e-1 4.376221102819e-1 4.656208745832e-1 1.782652708674e-1 4.944102782312e-1 6.100310526224e-2 3.534393901730e-2 1.009584228523e-2 5.434244041390e-2 5.694749062059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040619348006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641311707982e-1 5.271838133491e-1 4.264527334821e-1 7.547098970668e-1 4.457306025209e-1 5.103768986528e-1 2.011464264098e-1 5.232684629831e-1 5.168534914380e-2 3.740545733666e-2 4.460916522789e-3 4.355766728580e-2 5.050995245400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942570781027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.382790314313e-1 5.832871057575e-1 4.413998015744e-1 6.555795606950e-1 4.310474923423e-1 4.475289076490e-1 1.904699264070e-1 5.154270659449e-1 5.465309279096e-2 4.275710374334e-2 2.824090560606e-2 5.931779450584e-2 5.458299257903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963420341932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592590985188e-1 5.527447767410e-1 4.275895102899e-1 7.142360467218e-1 4.454972864669e-1 5.267191777427e-1 1.777006291161e-1 4.628427600374e-1 5.087100874742e-2 5.569088622579e-2 9.603776811350e-3 3.069925584164e-2 4.996612867135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039842044627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619078787807e-1 5.167301438421e-1 4.512902440439e-1 7.867504996597e-1 4.226101082676e-1 5.164142422841e-1 1.958312383336e-1 5.185359162568e-1 4.932960316067e-2 3.590007553687e-2 2.259915827944e-3 3.498649072124e-2 4.729568791129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998538221476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596892328984e-1 5.227154507588e-1 4.302903006073e-1 7.716777341036e-1 4.205998133384e-1 5.098812463823e-1 1.886612503430e-1 5.240986534095e-1 4.587144951076e-2 3.945203497013e-2 1.762916693244e-3 3.693412642225e-2 4.690401203797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046892113544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.431007976019e-1 5.250861277764e-1 4.394789115417e-1 7.558049788044e-1 4.234727162798e-1 5.371810883264e-1 2.203998844599e-1 5.223421245219e-1 4.908373861524e-2 4.055220157897e-2 2.063747288863e-3 4.160443733306e-2 4.672135941527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029304598112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563658903661e-1 5.193789488458e-1 4.297524769685e-1 7.777278660936e-1 4.323253588395e-1 5.197992914269e-1 2.061646983268e-1 5.158713105352e-1 4.955654902350e-2 3.872170003477e-2 2.587403197286e-3 3.430671273266e-2 4.674639172174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996242008985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.583872687447e-1 5.249804420997e-1 4.294065857330e-1 7.646369225667e-1 4.230811560521e-1 5.176649819636e-1 1.852663270480e-1 5.207764266782e-1 4.766865152361e-2 4.108286467794e-2 1.662469739113e-3 3.584505749768e-2 4.578285466054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048982715753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.427038840414e-1 5.326008790166e-1 4.474566159324e-1 7.372008932717e-1 4.080532387978e-1 5.286582001641e-1 2.228423758745e-1 5.462221390748e-1 5.059970648762e-2 4.225809616019e-2 2.178848478723e-3 3.641025592590e-2 5.179758252764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946609396438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.570562795262e-1 5.580414728996e-1 4.469055530285e-1 7.007002039483e-1 4.136455276336e-1 4.833077133279e-1 1.805904122413e-1 4.947647217384e-1 5.434216277489e-2 3.467457809463e-2 1.116323899647e-2 5.846373709447e-2 5.295379513337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035977953334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533520809994e-1 5.185931907608e-1 4.166229238332e-1 7.839586844758e-1 4.345409052198e-1 5.255156706333e-1 2.095550954877e-1 5.239271637798e-1 4.874670028624e-2 3.476521702940e-2 2.037255646199e-3 3.645642792533e-2 4.790663725676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980196615674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652430319835e-1 5.250589213932e-1 4.212301592298e-1 7.523266576090e-1 4.180897992725e-1 5.207949521639e-1 1.816044647720e-1 5.246010533047e-1 4.658410572600e-2 3.995999682334e-2 1.770026912773e-3 3.579846807562e-2 4.713497840789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992767000324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627903202165e-1 5.242202940429e-1 4.271963143613e-1 7.600925762654e-1 4.186017402167e-1 5.128754043051e-1 1.851757680239e-1 5.301371139769e-1 4.565367562662e-2 3.660117629401e-2 1.782986780292e-3 3.945593462914e-2 4.818369558553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939561581890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585770735809e-1 5.638114017015e-1 4.488053416967e-1 6.891156946304e-1 4.084568493993e-1 4.896222491479e-1 1.841202490175e-1 4.650652378418e-1 5.932311010200e-2 3.729187725006e-2 2.045529740961e-2 6.091182829993e-2 5.400537181207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956063644135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631959279603e-1 5.648365866621e-1 4.353651459751e-1 6.868204889538e-1 4.763872439203e-1 4.831378886189e-1 1.760975613527e-1 4.379745926383e-1 5.264589906355e-2 7.123592402244e-2 2.264267323303e-2 2.849621705089e-2 5.722749468306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052423179155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.560852004844e-1 5.182346948603e-1 4.533047362302e-1 7.892116948382e-1 4.197670269005e-1 5.046647933098e-1 2.079369870369e-1 5.320622948051e-1 4.799815347250e-2 2.966152799628e-2 2.855978538452e-3 4.026723548764e-2 5.037285519484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994755541732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.559887644982e-1 5.250428858815e-1 4.288374918909e-1 7.646692675585e-1 4.163662472660e-1 5.071022200102e-1 1.917269156639e-1 5.324244694245e-1 4.537147843130e-2 3.728980020588e-2 1.766333810097e-3 4.036830708528e-2 4.780136000602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034858396685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453297114839e-1 5.250021091886e-1 4.324342114449e-1 7.547477166688e-1 4.189222521624e-1 5.404718488424e-1 2.159610166137e-1 5.227411310314e-1 4.974181026828e-2 3.964741494725e-2 1.826211838443e-3 4.093760743206e-2 4.709535476257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027061668722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.510656383615e-1 5.239331689342e-1 4.118216919830e-1 7.693136113735e-1 4.444813117395e-1 5.375617729302e-1 2.061453534452e-1 5.098507452234e-1 5.015714075642e-2 3.858955570943e-2 2.126051426902e-3 3.444957278667e-2 4.756605405200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996136234696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.552593710296e-1 5.264090015056e-1 4.304599300080e-1 7.575074041522e-1 4.233044251830e-1 5.195914331487e-1 1.896987412438e-1 5.225039076598e-1 4.735673595730e-2 3.946574207885e-2 1.744500563796e-3 3.693725722867e-2 4.589778493673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050252259389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.414207406696e-1 5.326362781857e-1 4.454858256750e-1 7.366797592083e-1 4.092612694926e-1 5.294497212693e-1 2.257032601398e-1 5.448165323978e-1 5.092225412169e-2 4.420246417234e-2 2.100169603793e-3 3.620829671072e-2 5.136568774219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947111745408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538967108409e-1 5.660065526037e-1 4.468329627068e-1 6.896531671236e-1 4.173916001932e-1 4.779430476569e-1 1.908126875925e-1 4.682961266453e-1 5.803575488501e-2 3.881065109710e-2 2.380854180303e-2 6.142817532659e-2 5.419576693353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031035469454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.554075395610e-1 5.205858153483e-1 4.185646112968e-1 7.717012308922e-1 4.382943023625e-1 5.303972596892e-1 2.082453923771e-1 5.144898050502e-1 5.072538503629e-2 3.807099975829e-2 2.357660742665e-3 3.470658560987e-2 4.748888172948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985729786569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630641805649e-1 5.244824738059e-1 4.222952905672e-1 7.586273913283e-1 4.174525651996e-1 5.216229047180e-1 1.850602074363e-1 5.224545805538e-1 4.694009979292e-2 3.924818915414e-2 1.801087426281e-3 3.594116616427e-2 4.673964985740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998777178839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.618070890586e-1 5.236805929925e-1 4.311235533619e-1 7.634261382544e-1 4.239605441778e-1 5.102932138312e-1 1.855069231198e-1 5.278408607718e-1 4.593516103766e-2 3.640002304486e-2 1.783709815500e-3 3.976821605463e-2 4.725115331813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954548033352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594092824014e-1 5.527544329729e-1 4.452061470682e-1 7.108624775843e-1 4.108722535531e-1 4.840446305959e-1 1.783261316574e-1 5.127336286503e-1 5.245238746031e-2 3.699868201480e-2 8.117708830042e-3 5.136462484888e-2 5.140564571474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955435358473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.590932997902e-1 5.654660172400e-1 4.299607548622e-1 6.858007405628e-1 4.584889292941e-1 4.952431592644e-1 1.782262072715e-1 4.507975608953e-1 5.226347558898e-2 7.135920686600e-2 1.989716872742e-2 3.026499529784e-2 5.857384281265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050477421189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600698517184e-1 5.147595688317e-1 4.503814736017e-1 8.044657056520e-1 4.219268380143e-1 5.014496487522e-1 2.033404603197e-1 5.261456271409e-1 4.749457017097e-2 3.060578622204e-2 2.464096035224e-3 3.784212783170e-2 4.953166689776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995173337251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536311832980e-1 5.278228057138e-1 4.294303844306e-1 7.545601106849e-1 4.216470799008e-1 5.105881473219e-1 1.910307946984e-1 5.302873114574e-1 4.521742525912e-2 3.817547925303e-2 1.776048410398e-3 4.256858849226e-2 4.843797832991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040053063002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.468509636941e-1 5.244121044372e-1 4.427350522705e-1 7.657179813929e-1 4.162931972259e-1 5.361549732780e-1 2.125401172419e-1 5.228938190833e-1 5.074068559420e-2 3.553471488662e-2 1.948928079894e-3 3.743977183989e-2 4.679075397736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022634121408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.465632632174e-1 5.267957196750e-1 4.158038908186e-1 7.559614063855e-1 4.384748851206e-1 5.299589393344e-1 2.064168035736e-1 5.286895671172e-1 4.761915479080e-2 3.757565921201e-2 1.791019378032e-3 3.833673714419e-2 4.864707564089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005432530258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531423820259e-1 5.243103341466e-1 4.341390522794e-1 7.712033937755e-1 4.197703681378e-1 5.143157200643e-1 1.934778325326e-1 5.261861155759e-1 4.658859666641e-2 3.743481732727e-2 1.802432295647e-3 3.638976443520e-2 4.667172099554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041486795482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.395575688473e-1 5.367637995988e-1 4.554869251560e-1 7.276115485863e-1 4.031015567770e-1 5.042540151730e-1 2.235531253804e-1 5.595147900618e-1 4.918168585878e-2 4.152734169351e-2 2.488167984678e-3 4.382328851959e-2 5.462298184449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988798628975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782748274672e-1 5.274637017424e-1 4.392452424718e-1 7.600565252284e-1 4.227226388741e-1 4.863871374074e-1 1.770700376307e-1 5.199830019301e-1 4.844749228959e-2 3.592501418487e-2 3.949743582322e-3 4.075676568042e-2 4.851650048528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004140283176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551035443661e-1 5.263671355460e-1 4.221579441426e-1 7.539787644447e-1 4.298009668268e-1 5.205003261097e-1 1.897551735263e-1 5.323269044439e-1 4.758025618127e-2 3.598175984343e-2 1.660536709784e-3 4.055132782091e-2 4.837564321466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990221357560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681899764718e-1 5.196045806791e-1 4.159080845377e-1 7.842321952595e-1 4.108174639448e-1 5.180932122848e-1 1.855080049819e-1 5.218663108614e-1 4.639584242578e-2 3.543820246139e-2 1.788613264653e-3 3.479391251595e-2 4.758495787126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994670790972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646849540504e-1 5.235867130602e-1 4.238216806680e-1 7.657726087410e-1 4.232110559098e-1 5.118670265342e-1 1.824947326313e-1 5.297103894506e-1 4.523967922637e-2 3.463590344937e-2 1.664726937588e-3 3.945495547201e-2 4.852636484170e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.101683243633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.467791669589e0 2.629827014460e-1 1.271067157228e0 1.700940518078e0 1.376553574161e0 5.744180008044e-2 -1.272388864082e-1 2.870490087320e-2 1.427873344978e-2 1.423420343191e-2 8.803495876404e-3 1.286038468079e-2 1.326299114610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.099919833061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.499769237304e0 2.410090465683e-1 1.233129510119e0 1.873363245332e0 1.210325423318e0 6.133054393604e-2 -1.696218582786e-1 7.897395450694e-2 1.832674956933e-2 1.342704147510e-2 9.753101842436e-3 1.367379495298e-2 1.646004241565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.088066121222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.490864887819e0 2.492892783586e-1 1.223012225117e0 1.836157718012e0 1.231524247138e0 6.700124434448e-2 -1.569657150990e-1 7.523240378961e-2 1.820186802702e-2 1.376084927083e-2 9.833672440608e-3 1.365016245972e-2 1.650327954490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980299473036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.468874778386e0 2.757737578479e-1 1.060207358099e0 1.950706194974e0 9.492903425769e-1 1.475414595817e-1 -1.277173812210e-1 1.639874806073e-1 2.417405391907e-2 1.405901633704e-2 1.385112968469e-2 1.428100275239e-2 2.527027949203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993583204819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.470608864610e0 2.720727402852e-1 1.068535887617e0 1.947147433166e0 9.912502569736e-1 1.401597646940e-1 -1.354189616378e-1 1.497194464085e-1 2.354546063785e-2 1.389875390949e-2 1.320438824289e-2 1.433191270835e-2 2.452725720368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016769704517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.500222612493e0 2.519245157093e-1 1.017451459876e0 1.990779423953e0 1.045467561387e0 1.364258277958e-1 -1.534138716725e-1 1.412636283607e-1 2.324895679704e-2 1.384474800351e-2 1.263210045654e-2 1.397194206999e-2 2.295079928906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.624170732178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.143063301393e0 4.865995133100e-1 6.553144429664e-1 1.654140659690e0 6.052545359469e-1 4.335211597976e-1 6.945353593565e-2 4.260658210587e-1 4.235668460692e-2 2.319811004717e-2 1.656884816731e-2 2.372275472781e-2 4.491136453149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.592515861000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.125581776085e0 5.042220227096e-1 6.470010593758e-1 1.636221337468e0 5.373200838677e-1 4.179535241899e-1 8.427703638651e-2 4.857062239873e-1 4.479848772849e-2 2.361566302040e-2 1.676567848650e-2 2.427742541575e-2 4.477554227992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.611578358756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.132432709736e0 4.944242506768e-1 6.628610325423e-1 1.633362044314e0 5.761278077550e-1 4.505372496389e-1 8.081089199939e-2 4.285801455355e-1 4.262339195481e-2 2.282927537368e-2 1.626162234533e-2 2.419886913037e-2 4.652906775447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.589724770204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159245441746e0 4.904654611187e-1 6.101888576015e-1 1.655253557730e0 5.268937102976e-1 4.265617374104e-1 7.773863319027e-2 4.891528137722e-1 4.488584860723e-2 2.376105026415e-2 1.648669224791e-2 2.455832378164e-2 4.453264243564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.584290523272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.139966429309e0 5.005211666038e-1 6.187075357130e-1 1.642135321722e0 5.236615452653e-1 4.297367896732e-1 8.541506193095e-2 4.883985583882e-1 4.497415134067e-2 2.395198097470e-2 1.641943802715e-2 2.507317512191e-2 4.532936920244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.717999232548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195476069483e0 4.399896902764e-1 7.415423537490e-1 1.707704670970e0 7.384668331339e-1 3.479134047928e-1 2.457205856755e-2 3.860931751684e-1 4.001241404822e-2 2.062152796432e-2 1.649355180762e-2 1.994585064559e-2 3.916763194139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.653406179771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.063340052716e0 4.955959345753e-1 8.439907686112e-1 1.589415783690e0 6.456455117625e-1 3.331191744799e-1 6.301104101655e-2 4.820428437937e-1 3.870083858231e-2 2.012825217478e-2 1.650782696654e-2 1.974870946818e-2 4.215944193487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.654146127721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.096115420224e0 4.933975794659e-1 7.899393195990e-1 1.630024246185e0 6.287102727000e-1 3.413911534587e-1 6.032669943402e-2 4.718189283734e-1 4.184706589689e-2 2.128914236585e-2 1.692687371025e-2 2.101456249832e-2 4.134486380972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.616840816259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.151232064519e0 4.905712755856e-1 7.004250338730e-1 1.663855219504e0 5.280979594596e-1 3.932139119121e-1 7.366783876096e-2 4.650737017466e-1 4.416534842206e-2 2.351333928874e-2 1.689146773590e-2 2.349142217954e-2 4.264223327218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.656329415002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198676657269e0 4.614958079566e-1 6.781635441450e-1 1.695600180777e0 6.137446802427e-1 3.823929290271e-1 5.934261778537e-2 4.195291365705e-1 4.231647243999e-2 2.258740235342e-2 1.667176872244e-2 2.317146556508e-2 4.263675214772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.653439226916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212550899044e0 4.570079965434e-1 6.612539217193e-1 1.688159321369e0 6.137799516520e-1 3.822441436440e-1 5.999932127773e-2 4.312385562666e-1 4.382583959306e-2 2.217000425132e-2 1.643213093042e-2 2.302648383559e-2 4.175065679019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.683578338572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158666660338e0 4.607726724669e-1 7.302175128938e-1 1.679989820163e0 6.883159704423e-1 3.581996898822e-1 4.502641577548e-2 4.219845054320e-1 4.165482127822e-2 2.134979093108e-2 1.638159884833e-2 2.060632603967e-2 4.041255408043e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-7.782537357883e-2" y3="-7.836363861836e-2" z3="-2.422340617425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.265244377233e0" y3="5.600016247384e-1" z3="-3.036804558644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.005958174341e0" y3="1.961041447764e0" z3="8.862705134462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.566704432958e-2" y3="2.820748604562e0" z3="5.632755229883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.544315390162e0" y3="-1.862349631739e-1" z3="8.579089364070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.039595815478e0" y3="6.555233455536e-1" z3="9.656905046133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198358724596e0" y3="2.183514533660e0" z3="6.107554645527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473153875394e0" y3="2.992617267958e0" z3="3.379629979042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956832453506e0" y3="-4.771055115048e-2" z3="-6.270247776013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.846609256416e0" y3="6.258110726180e-1" z3="5.112292468567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709480648538e0" y3="2.104298889175e0" z3="1.278704131071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.759439325090e0" y3="2.947490805249e0" z3="7.416628060904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.311946661204e0" y3="-6.031221159040e-2" z3="-1.536995707832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117748756742e0" y3="5.878564908800e-1" z3="-3.354652905140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.280994906352e0" y3="1.940949126742e0" z3="9.943980655396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459196764789e0" y3="2.830049549921e0" z3="6.161038689521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.904737223905e0" y3="-1.882260882492e-1" z3="8.441217940736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.406066643205e0" y3="6.622156689879e-1" z3="8.253905102356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.554692695105e0" y3="2.173114382565e0" z3="4.895978110709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834420446220e0" y3="2.990797386042e0" z3="3.124788488141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233928257068e1" y3="-4.447809855477e-2" z3="-7.693302903680e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121964762235e1" y3="6.227040322539e-1" z3="5.984558623934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107965320098e1" y3="2.136939976487e0" z3="2.264935198583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216960400671e1" y3="2.844554883992e0" z3="6.652688441571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467691602629e1" y3="-7.078308756813e-2" z3="-2.564879397939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350635685010e1" y3="6.394980483195e-1" z3="-2.460599602429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352832949648e1" y3="1.936567902576e0" z3="8.495193056420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480207800058e1" y3="2.833400298364e0" z3="5.361588893435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.735700349027e1" y3="-1.735971973265e-1" z3="9.405738664654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.574770565755e1" y3="7.358856774333e-1" z3="8.913322850984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591850572949e1" y3="2.193298010083e0" z3="5.378251754367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719463619008e1" y3="2.980982806897e0" z3="3.189856731921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970487964602e1" y3="-4.991845142896e-2" z3="-6.398134267880e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861197670373e1" y3="6.223642277502e-1" z3="6.198492280892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843246589170e1" y3="2.073407457451e0" z3="5.910602839704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.946537105239e1" y3="3.022684887328e0" z3="7.446337158759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.615663321304e-2" y3="4.334570741142e0" z3="2.463786878023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230209335014e0" y3="5.054699984533e0" z3="2.404661498419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.176769428205e0" y3="6.377254365361e0" z3="-6.741750149490e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.984668876009e-3" y3="7.035827238257e0" z3="-1.592349860444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.440551508266e0" y3="4.286493427965e0" z3="-3.765642284717e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249824205071e0" y3="4.977744992344e0" z3="2.016478023488e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.179242525235e0" y3="6.347630450535e0" z3="-4.779203481941e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.302129851478e0" y3="6.988356248333e0" z3="4.909801262144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.783448279411e0" y3="4.383817650094e0" z3="5.606068173790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.623093970598e0" y3="4.936597916145e0" z3="-1.584995590312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658806255339e0" y3="6.223959937973e0" z3="5.324410728278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.063969577025e0" y3="6.987973450801e0" z3="6.112767310870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.480555478881e0" y3="4.345867146255e0" z3="3.111776968805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132122517908e0" y3="5.062457730611e0" z3="2.695320339768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197506157319e0" y3="6.376407223715e0" z3="-7.667220441657e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370108642750e0" y3="7.038501050913e0" z3="-1.694452435699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811907888042e0" y3="4.286388727960e0" z3="-4.406578012681e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623311912336e0" y3="4.977387747225e0" z3="6.510223486900e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="8.535318422487e0" y3="6.342320162483e0" z3="-1.244195936469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.676686828182e0" y3="6.957342403003e0" z3="6.225017564931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215578860361e1" y3="4.366556976408e0" z3="4.775361256495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099248656415e1" y3="4.931208454108e0" z3="-1.160693329807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108248144129e1" y3="6.226305957956e0" z3="4.943549170091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239859543348e1" y3="6.996638949620e0" z3="3.583918748584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486871778903e1" y3="4.360318849017e0" z3="4.329671437969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349818063647e1" y3="5.094723315368e0" z3="3.833292889856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355777649458e1" y3="6.403778813758e0" z3="-6.042387361712e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474171421455e1" y3="7.042625878696e0" z3="-7.322332239158e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718068766709e1" y3="4.272132150310e0" z3="-3.800321354130e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600750403245e1" y3="4.977029115975e0" z3="-6.976572389280e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589625310662e1" y3="6.317735577611e0" z3="-3.254327477084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.698786386732e1" y3="7.092183908323e0" z3="9.927030869508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951238091341e1" y3="4.387851780383e0" z3="6.290601048476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.834365914905e1" y3="4.914340293222e0" z3="-3.206283426621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854492695979e1" y3="6.225656348991e0" z3="9.438658248978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982279151432e1" y3="7.030670332799e0" z3="7.184395911919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.449644488001e-2" y3="8.318195741873e0" z3="5.809440888145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.299309626813e0" y3="9.203182918772e0" z3="3.675050448478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.367460638861e0" y3="1.071208863820e1" z3="3.666141677609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.473242423017e-2" y3="1.149883177166e1" z3="5.549612277566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.428718860683e0" y3="8.520083050294e0" z3="2.416633000114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278027519264e0" y3="9.143770463611e0" z3="6.680986617925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349381480956e0" y3="1.077276480439e1" z3="7.721292288694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528785010532e0" y3="1.133272125649e1" z3="-3.567422572264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958199241106e0" y3="8.536122947309e0" z3="3.611953936807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677894165962e0" y3="9.399727056725e0" z3="4.743825834456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689209238120e0" y3="1.067198576520e1" z3="-1.194629457356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854084384348e0" y3="1.137612514732e1" z3="-1.332653629027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396175109420e0" y3="8.318471042782e0" z3="6.019033225750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.075464275319e0" y3="9.186490325402e0" z3="5.807602511217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.991976357759e0" y3="1.077203406618e1" z3="6.399044082803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402099207382e0" y3="1.149734392614e1" z3="4.732277997620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.749258899099e0" y3="8.546092552596e0" z3="5.577569837797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648508368493e0" y3="9.222815636246e0" z3="2.686990266978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.713375798136e0" y3="1.073154420600e1" z3="3.159305591259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868708088732e0" y3="1.132073924974e1" z3="-1.011186314701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231331728121e1" y3="8.522484407021e0" z3="2.121707261770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107979759855e1" y3="9.406605208083e0" z3="5.479199366555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105110265932e1" y3="1.068030787195e1" z3="-1.649010712284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218762145851e1" y3="1.138959176790e1" z3="-2.479264382903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477349719018e1" y3="8.312463239065e0" z3="5.638265270666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347952333476e1" y3="9.111924115692e0" z3="5.781506156247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337177541488e1" y3="1.080261330055e1" z3="8.534649110744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479579276140e1" y3="1.151434201564e1" z3="6.247444534055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713511293231e1" y3="8.593870095523e0" z3="7.298432575743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598127191159e1" y3="9.211568495805e0" z3="1.657028349719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608434686573e1" y3="1.071447652604e1" z3="2.809616780354e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723808620607e1" y3="1.131505983035e1" z3="-1.527451089130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969218815836e1" y3="8.528838325266e0" z3="2.891542674965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843105027504e1" y3="9.359717558445e0" z3="3.477072718263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843183007385e1" y3="1.066521885328e1" z3="-6.077346876440e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960987822381e1" y3="1.136814454210e1" z3="-7.093529954238e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.634016187444e-2" y3="1.279705732282e1" z3="-1.979802786244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241436495741e0" y3="1.346132147427e1" z3="-5.111561417151e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.269837585334e0" y3="1.477271662564e1" z3="9.332630453776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.738522649294e-2" y3="1.556624020173e1" z3="8.579133034028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442661813372e0" y3="1.265452070832e1" z3="8.332425327224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.134782102976e0" y3="1.339415180029e1" z3="9.657065200568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.182448470349e0" y3="1.490013712155e1" z3="6.689206841857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459027389197e0" y3="1.573814074319e1" z3="1.168635644999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949762660061e0" y3="1.274339949607e1" z3="-1.124270917532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.802141674798e0" y3="1.338856419069e1" z3="9.778304131937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.755457831512e0" y3="1.491441705065e1" z3="1.164750863300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910441116671e0" y3="1.558233557474e1" z3="5.290261241762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.324351266099e0" y3="1.279992123376e1" z3="-1.181149879565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134919848793e0" y3="1.346396811230e1" z3="-9.486509800703e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141533263001e0" y3="1.479046417838e1" z3="4.185000681114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381926316010e0" y3="1.554492053362e1" z3="9.719071032066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.803263650555e0" y3="1.264303579620e1" z3="9.801767942306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.510630537581e0" y3="1.340908389294e1" z3="7.073489781836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536801527034e0" y3="1.490323987693e1" z3="9.560023498989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804091254394e0" y3="1.572620721809e1" z3="1.052956328262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232331657713e1" y3="1.274601487172e1" z3="-1.614429120006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115507539786e1" y3="1.337319126175e1" z3="1.050012145607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109234423653e1" y3="1.492223176515e1" z3="1.119116787533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228462094352e1" y3="1.554413183255e1" z3="9.101687122166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468718762252e1" y3="1.280444358109e1" z3="-3.207067328268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349909846367e1" y3="1.346287230691e1" z3="-1.588832689464e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351527599526e1" y3="1.478844035000e1" z3="5.217481915801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474124691391e1" y3="1.559343710929e1" z3="4.622997804289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719917601536e1" y3="1.265463355022e1" z3="9.429002221017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588323248669e1" y3="1.340251585461e1" z3="9.147976030575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589105789647e1" y3="1.492521756130e1" z3="1.169102607646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719824621941e1" y3="1.573610500902e1" z3="1.029993062060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968817904531e1" y3="1.273504498216e1" z3="-1.587491161171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.853511385606e1" y3="1.339643732473e1" z3="9.726164098747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852004084605e1" y3="1.492877704425e1" z3="1.132899742278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965768908659e1" y3="1.560825679743e1" z3="3.680535752534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.232524519299e-2" y3="1.709032001432e1" z3="1.483417184096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285191069122e0" y3="1.783206196460e1" z3="1.346370313265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236243947494e0" y3="1.917848150049e1" z3="-6.360501587143e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.294980675445e-3" y3="1.984406943574e1" z3="-1.047244919924e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446924550243e0" y3="1.706496180978e1" z3="-3.083773516817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276635954280e0" y3="1.776163293262e1" z3="-3.613174521770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202487349432e0" y3="1.913528337896e1" z3="-3.127389194124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448018190189e0" y3="1.976307971539e1" z3="-1.572703017113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.786972103808e0" y3="1.704944665207e1" z3="1.301205304808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.643928510141e0" y3="1.775625703111e1" z3="-1.408196556415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698348091071e0" y3="1.914650041059e1" z3="-2.854797889107e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898684399889e0" y3="1.984697277350e1" z3="-1.398538865272e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.468242284797e0" y3="1.701822039900e1" z3="1.286593768152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.098154368231e0" y3="1.783225012917e1" z3="1.780687325901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147417031206e0" y3="1.922356919943e1" z3="-3.913643499730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373112596693e0" y3="1.984207381136e1" z3="-5.220430643409e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823973122425e0" y3="1.706396641731e1" z3="-2.656543687732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644012991089e0" y3="1.777030331422e1" z3="-3.322391854961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577994084863e0" y3="1.913788070004e1" z3="-5.885365859624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811827003727e0" y3="1.976110194521e1" z3="-1.243122551187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218742549389e1" y3="1.702838271831e1" z3="1.317376402452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100429131005e1" y3="1.777020842466e1" z3="-3.240893973645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106881416797e1" y3="1.914011909857e1" z3="-4.132577146100e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227279905205e1" y3="1.984514770523e1" z3="-4.302829080259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485656994398e1" y3="1.705713303279e1" z3="1.177900730499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357015705945e1" y3="1.781974803118e1" z3="1.512248404999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350444132718e1" y3="1.920600314048e1" z3="-2.950832525146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474835680954e1" y3="1.983574623599e1" z3="-4.020113580838e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719356570188e1" y3="1.706519428832e1" z3="-2.732568817759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600103699716e1" y3="1.775149270486e1" z3="-7.816870122588e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594262959688e1" y3="1.914288471274e1" z3="-4.675891100735e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716887758005e1" y3="1.973338091394e1" z3="-2.801334902376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957637632168e1" y3="1.705988900693e1" z3="6.222043532040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841166056044e1" y3="1.774241069774e1" z3="6.571367339664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844227700727e1" y3="1.914536582651e1" z3="1.136717447294e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963671318207e1" y3="1.984152794856e1" z3="-4.594009044250e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.467839765253e-1" y3="1.636590567371e1" z3="-1.097505550327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.232680043329e0" y3="1.658487394644e1" z3="-9.806277060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.333700415466e1" y3="1.655156260305e1" z3="-1.003806503367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.427808571162e0" y3="1.425242686650e1" z3="-8.096293860888e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.934080304246e0" y3="1.422453302149e1" z3="-8.297483014513e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.715506678795e1" y3="1.420759381605e1" z3="-8.148658023547e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.595162477029e-1" y3="9.901369865210e0" z3="-3.749062759007e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.267762530763e0" y3="9.828114446720e0" z3="-3.685160568632e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.455734618014e1" y3="9.923147172013e0" z3="-3.579765990451e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.716560216844e0" y3="7.823900914180e0" z3="-3.606328216047e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096623871877e1" y3="7.871553122173e0" z3="-3.486113479251e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.827833395952e1" y3="7.617066014547e0" z3="-4.568682553763e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.386096149165e0" y3="3.241046216123e0" z3="-4.295561482131e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.040678205752e0" y3="3.291314511738e0" z3="-4.342986281366e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352225662540e1" y3="3.407576464176e0" z3="-3.974365077246e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.339444532004e0" y3="1.342791977494e0" z3="-4.199188650040e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.737885575110e0" y3="1.334928854606e0" z3="-4.123646829761e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.703023703316e1" y3="1.231564377816e0" z3="-4.363380802027e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0778,-.0784,-.0242;-1.2652,.56,-.0304;-1.006,1.961,.0886;.0957,2.8207,.0563;2.5443,-.1862,.0858;1.0396,.6555,.0966;1.1984,2.1835,.0611;2.4732,2.9926,.0338;4.9568,-.0477,-.0063;3.8466,.6258,.0511;3.7095,2.1043,.0128;4.7594,2.9475,.0742;7.3119,-.0603,-.0154;6.1177,.5879,-.0335;6.281,1.9409,.0994;7.4592,2.83,.0616;9.9047,-.1882,.0844;8.4061,.6622,.0825;8.5547,2.1731,.049;9.8344,2.9908,.0312;12.3393,-.0445,-.0077;11.2196,.6227,.0598;11.0797,2.1369,.0226;12.1696,2.8446,.0665;14.6769,-.0708,-.0256;13.5064,.6395,-.0246;13.5283,1.9366,.085;14.8021,2.8334,.0536;17.357,-.1736,.0941;15.7477,.7359,.0891;15.9185,2.1933,.0538;17.1946,2.981,.0319;19.7049,-.0499,-.0064;18.612,.6224,.062;18.4325,2.0734,.0059;19.4654,3.0227,.0745;.0962,4.3346,.0246;-1.2302,5.0547,.024;-1.1768,6.3773,-.0067;.003,7.0358,-.0159;2.4406,4.2865,-.0038;1.2498,4.9777,.0002;1.1792,6.3476,-.0048;2.3021,6.9884,.0491;4.7834,4.3838,.0561;3.6231,4.9366,-.0158;3.6588,6.224,.0532;5.064,6.988,.0611;7.4806,4.3459,.0311;6.1321,5.0625,.027;6.1975,6.3764,-.0077;7.3701,7.0385,-.0169;9.8119,4.2864,-.0044;8.6233,4.9774,0;8.5353,6.3423,-.0124;9.6767,6.9573,.0623;12.1558,4.3666,.0478;10.9925,4.9312,-.0116;11.0825,6.2263,.0494;12.3986,6.9966,.0358;14.8687,4.3603,.0433;13.4982,5.0947,.0383;13.5578,6.4038,-.006;14.7417,7.0426,-.0073;17.1807,4.2721,-.0038;16.0075,4.977,-.007;15.8963,6.3177,-.0325;16.9879,7.0922,.0993;19.5124,4.3879,.0629;18.3437,4.9143,-.0321;18.5449,6.2257,.0944;19.8228,7.0307,.0718;-.0445,8.3182,.0581;-1.2993,9.2032,.0368;-1.3675,10.7121,.0367;-.0447,11.4988,.0555;2.4287,8.5201,.0242;1.278,9.1438,.0668;1.3494,10.7728,.0772;2.5288,11.3327,-.0357;4.9582,8.5361,.0361;3.6779,9.3997,.0474;3.6892,10.672,-.0119;4.8541,11.3761,-.0133;7.3962,8.3185,.0602;6.0755,9.1865,.0581;5.992,10.772,.064;7.4021,11.4973,.0473;9.7493,8.5461,.0558;8.6485,9.2228,.0269;8.7134,10.7315,.0316;9.8687,11.3207,-.0101;12.3133,8.5225,.0212;11.0798,9.4066,.0548;11.0511,10.6803,-.0165;12.1876,11.3896,-.0248;14.7735,8.3125,.0564;13.4795,9.1119,.0578;13.3718,10.8026,.0853;14.7958,11.5143,.0625;17.1351,8.5939,.073;15.9813,9.2116,.0166;16.0843,10.7145,.0281;17.2381,11.3151,-.0153;19.6922,8.5288,.0289;18.4311,9.3597,.0348;18.4318,10.6652,-.0061;19.6099,11.3681,-.0071;-.0463,12.7971,-.0198;-1.2414,13.4613,-.0051;-1.2698,14.7727,.0933;-.0474,15.5662,.0858;2.4427,12.6545,.0833;1.1348,13.3942,.0966;1.1824,14.9001,.0669;2.459,15.7381,.1169;4.9498,12.7434,-.0112;3.8021,13.3886,.0978;3.7555,14.9144,.1165;4.9104,15.5823,.0529;7.3244,12.7999,-.0118;6.1349,13.464,-.0009;6.1415,14.7905,.0419;7.3819,15.5449,.0972;9.8033,12.643,.098;8.5106,13.4091,.0707;8.5368,14.9032,.0956;9.8041,15.7262,.1053;12.3233,12.746,-.0161;11.1551,13.3732,.105;11.0923,14.9222,.1119;12.2846,15.5441,.091;14.6872,12.8044,-.0321;13.4991,13.4629,-.0016;13.5153,14.7884,.0522;14.7412,15.5934,.0462;17.1992,12.6546,.0943;15.8832,13.4025,.0915;15.8911,14.9252,.1169;17.1982,15.7361,.103;19.6882,12.735,-.0159;18.5351,13.3964,.0973;18.52,14.9288,.1133;19.6577,15.6083,.0368;.0323,17.0903,.1483;-1.2852,17.8321,.1346;-1.2362,19.1785,-.0064;.0073,19.8441,-.001;2.4469,17.065,-.0308;1.2766,17.7616,-.0361;1.2025,19.1353,-.0031;2.448,19.7631,-.0157;4.787,17.0494,.1301;3.6439,17.7563,-.0141;3.6983,19.1465,-.0029;4.8987,19.847,-.0014;7.4682,17.0182,.1287;6.0982,17.8323,.1781;6.1474,19.2236,-.0391;7.3731,19.8421,-.0052;9.824,17.064,-.0266;8.644,17.7703,-.0332;8.578,19.1379,-.0059;9.8118,19.7611,-.0124;12.1874,17.0284,.1317;11.0043,17.7702,-.0324;11.0688,19.1401,-.0041;12.2728,19.8451,-.0043;14.8566,17.0571,.1178;13.5702,17.8197,.1512;13.5044,19.206,-.0295;14.7484,19.8357,-.004;17.1936,17.0652,-.0273;16.001,17.7515,-.0078;15.9426,19.1429,-.0047;17.1689,19.7334,-.028;19.5764,17.0599,.0622;18.4117,17.7424,.0066;18.4423,19.1454,.0011;19.6367,19.8415,-.0046;-.8468,16.3659,-1.0975;6.2327,16.5849,-.9806;13.337,16.5516,-1.0038;2.4278,14.2524,-.8096;9.9341,14.2245,-.8297;17.1551,14.2076,-.8149;.1595,9.9014,-.3749;7.2678,9.8281,-.3685;14.5573,9.9231,-.358;3.7166,7.8239,-.3606;10.9662,7.8716,-.3486;18.2783,7.6171,-.4569;-1.3861,3.241,-.4296;6.0407,3.2913,-.4343;13.5223,3.4076,-.3974;2.3394,1.3428,-.4199;9.7379,1.3349,-.4124;17.0302,1.2316,-.4363;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="10">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-7.782537357883e-2" y3="-7.836363861836e-2" z3="-2.422340617425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.265244377233e0" y3="5.600016247384e-1" z3="-3.036804558644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.005958174341e0" y3="1.961041447764e0" z3="8.862705134462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.566704432958e-2" y3="2.820748604562e0" z3="5.632755229883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.544315390162e0" y3="-1.862349631739e-1" z3="8.579089364070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.039595815478e0" y3="6.555233455536e-1" z3="9.656905046133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198358724596e0" y3="2.183514533660e0" z3="6.107554645527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473153875394e0" y3="2.992617267958e0" z3="3.379629979042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956832453506e0" y3="-4.771055115048e-2" z3="-6.270247776013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.846609256416e0" y3="6.258110726180e-1" z3="5.112292468567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709480648538e0" y3="2.104298889175e0" z3="1.278704131071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.759439325090e0" y3="2.947490805249e0" z3="7.416628060904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.311946661204e0" y3="-6.031221159040e-2" z3="-1.536995707832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117748756742e0" y3="5.878564908800e-1" z3="-3.354652905140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.280994906352e0" y3="1.940949126742e0" z3="9.943980655396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459196764789e0" y3="2.830049549921e0" z3="6.161038689521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.904737223905e0" y3="-1.882260882492e-1" z3="8.441217940736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.406066643205e0" y3="6.622156689879e-1" z3="8.253905102356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.554692695105e0" y3="2.173114382565e0" z3="4.895978110709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834420446220e0" y3="2.990797386042e0" z3="3.124788488141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233928257068e1" y3="-4.447809855477e-2" z3="-7.693302903680e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121964762235e1" y3="6.227040322539e-1" z3="5.984558623934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107965320098e1" y3="2.136939976487e0" z3="2.264935198583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216960400671e1" y3="2.844554883992e0" z3="6.652688441571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467691602629e1" y3="-7.078308756813e-2" z3="-2.564879397939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350635685010e1" y3="6.394980483195e-1" z3="-2.460599602429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352832949648e1" y3="1.936567902576e0" z3="8.495193056420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480207800058e1" y3="2.833400298364e0" z3="5.361588893435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.735700349027e1" y3="-1.735971973265e-1" z3="9.405738664654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.574770565755e1" y3="7.358856774333e-1" z3="8.913322850984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591850572949e1" y3="2.193298010083e0" z3="5.378251754367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719463619008e1" y3="2.980982806897e0" z3="3.189856731921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970487964602e1" y3="-4.991845142896e-2" z3="-6.398134267880e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861197670373e1" y3="6.223642277502e-1" z3="6.198492280892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843246589170e1" y3="2.073407457451e0" z3="5.910602839704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.946537105239e1" y3="3.022684887328e0" z3="7.446337158759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.615663321304e-2" y3="4.334570741142e0" z3="2.463786878023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230209335014e0" y3="5.054699984533e0" z3="2.404661498419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.176769428205e0" y3="6.377254365361e0" z3="-6.741750149490e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.984668876009e-3" y3="7.035827238257e0" z3="-1.592349860444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.440551508266e0" y3="4.286493427965e0" z3="-3.765642284717e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249824205071e0" y3="4.977744992344e0" z3="2.016478023488e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.179242525235e0" y3="6.347630450535e0" z3="-4.779203481941e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.302129851478e0" y3="6.988356248333e0" z3="4.909801262144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.783448279411e0" y3="4.383817650094e0" z3="5.606068173790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.623093970598e0" y3="4.936597916145e0" z3="-1.584995590312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658806255339e0" y3="6.223959937973e0" z3="5.324410728278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.063969577025e0" y3="6.987973450801e0" z3="6.112767310870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.480555478881e0" y3="4.345867146255e0" z3="3.111776968805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132122517908e0" y3="5.062457730611e0" z3="2.695320339768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197506157319e0" y3="6.376407223715e0" z3="-7.667220441657e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370108642750e0" y3="7.038501050913e0" z3="-1.694452435699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811907888042e0" y3="4.286388727960e0" z3="-4.406578012681e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623311912336e0" y3="4.977387747225e0" z3="6.510223486900e-6"/>
        <atom elementType="C" ref="siesta:e001" x3="8.535318422487e0" y3="6.342320162483e0" z3="-1.244195936469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.676686828182e0" y3="6.957342403003e0" z3="6.225017564931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215578860361e1" y3="4.366556976408e0" z3="4.775361256495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099248656415e1" y3="4.931208454108e0" z3="-1.160693329807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108248144129e1" y3="6.226305957956e0" z3="4.943549170091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239859543348e1" y3="6.996638949620e0" z3="3.583918748584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486871778903e1" y3="4.360318849017e0" z3="4.329671437969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349818063647e1" y3="5.094723315368e0" z3="3.833292889856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355777649458e1" y3="6.403778813758e0" z3="-6.042387361712e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474171421455e1" y3="7.042625878696e0" z3="-7.322332239158e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718068766709e1" y3="4.272132150310e0" z3="-3.800321354130e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600750403245e1" y3="4.977029115975e0" z3="-6.976572389280e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589625310662e1" y3="6.317735577611e0" z3="-3.254327477084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.698786386732e1" y3="7.092183908323e0" z3="9.927030869508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951238091341e1" y3="4.387851780383e0" z3="6.290601048476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.834365914905e1" y3="4.914340293222e0" z3="-3.206283426621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854492695979e1" y3="6.225656348991e0" z3="9.438658248978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982279151432e1" y3="7.030670332799e0" z3="7.184395911919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.449644488001e-2" y3="8.318195741873e0" z3="5.809440888145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.299309626813e0" y3="9.203182918772e0" z3="3.675050448478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.367460638861e0" y3="1.071208863820e1" z3="3.666141677609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.473242423017e-2" y3="1.149883177166e1" z3="5.549612277566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.428718860683e0" y3="8.520083050294e0" z3="2.416633000114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278027519264e0" y3="9.143770463611e0" z3="6.680986617925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349381480956e0" y3="1.077276480439e1" z3="7.721292288694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528785010532e0" y3="1.133272125649e1" z3="-3.567422572264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958199241106e0" y3="8.536122947309e0" z3="3.611953936807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677894165962e0" y3="9.399727056725e0" z3="4.743825834456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689209238120e0" y3="1.067198576520e1" z3="-1.194629457356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854084384348e0" y3="1.137612514732e1" z3="-1.332653629027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396175109420e0" y3="8.318471042782e0" z3="6.019033225750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.075464275319e0" y3="9.186490325402e0" z3="5.807602511217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.991976357759e0" y3="1.077203406618e1" z3="6.399044082803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402099207382e0" y3="1.149734392614e1" z3="4.732277997620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.749258899099e0" y3="8.546092552596e0" z3="5.577569837797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648508368493e0" y3="9.222815636246e0" z3="2.686990266978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.713375798136e0" y3="1.073154420600e1" z3="3.159305591259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868708088732e0" y3="1.132073924974e1" z3="-1.011186314701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231331728121e1" y3="8.522484407021e0" z3="2.121707261770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107979759855e1" y3="9.406605208083e0" z3="5.479199366555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105110265932e1" y3="1.068030787195e1" z3="-1.649010712284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218762145851e1" y3="1.138959176790e1" z3="-2.479264382903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477349719018e1" y3="8.312463239065e0" z3="5.638265270666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347952333476e1" y3="9.111924115692e0" z3="5.781506156247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337177541488e1" y3="1.080261330055e1" z3="8.534649110744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479579276140e1" y3="1.151434201564e1" z3="6.247444534055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713511293231e1" y3="8.593870095523e0" z3="7.298432575743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598127191159e1" y3="9.211568495805e0" z3="1.657028349719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608434686573e1" y3="1.071447652604e1" z3="2.809616780354e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723808620607e1" y3="1.131505983035e1" z3="-1.527451089130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969218815836e1" y3="8.528838325266e0" z3="2.891542674965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843105027504e1" y3="9.359717558445e0" z3="3.477072718263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843183007385e1" y3="1.066521885328e1" z3="-6.077346876440e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960987822381e1" y3="1.136814454210e1" z3="-7.093529954238e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.634016187444e-2" y3="1.279705732282e1" z3="-1.979802786244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241436495741e0" y3="1.346132147427e1" z3="-5.111561417151e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.269837585334e0" y3="1.477271662564e1" z3="9.332630453776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.738522649294e-2" y3="1.556624020173e1" z3="8.579133034028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442661813372e0" y3="1.265452070832e1" z3="8.332425327224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.134782102976e0" y3="1.339415180029e1" z3="9.657065200568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.182448470349e0" y3="1.490013712155e1" z3="6.689206841857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459027389197e0" y3="1.573814074319e1" z3="1.168635644999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949762660061e0" y3="1.274339949607e1" z3="-1.124270917532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.802141674798e0" y3="1.338856419069e1" z3="9.778304131937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.755457831512e0" y3="1.491441705065e1" z3="1.164750863300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910441116671e0" y3="1.558233557474e1" z3="5.290261241762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.324351266099e0" y3="1.279992123376e1" z3="-1.181149879565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134919848793e0" y3="1.346396811230e1" z3="-9.486509800703e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141533263001e0" y3="1.479046417838e1" z3="4.185000681114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381926316010e0" y3="1.554492053362e1" z3="9.719071032066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.803263650555e0" y3="1.264303579620e1" z3="9.801767942306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.510630537581e0" y3="1.340908389294e1" z3="7.073489781836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536801527034e0" y3="1.490323987693e1" z3="9.560023498989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804091254394e0" y3="1.572620721809e1" z3="1.052956328262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232331657713e1" y3="1.274601487172e1" z3="-1.614429120006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115507539786e1" y3="1.337319126175e1" z3="1.050012145607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109234423653e1" y3="1.492223176515e1" z3="1.119116787533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228462094352e1" y3="1.554413183255e1" z3="9.101687122166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468718762252e1" y3="1.280444358109e1" z3="-3.207067328268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349909846367e1" y3="1.346287230691e1" z3="-1.588832689464e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351527599526e1" y3="1.478844035000e1" z3="5.217481915801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474124691391e1" y3="1.559343710929e1" z3="4.622997804289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719917601536e1" y3="1.265463355022e1" z3="9.429002221017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588323248669e1" y3="1.340251585461e1" z3="9.147976030575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589105789647e1" y3="1.492521756130e1" z3="1.169102607646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719824621941e1" y3="1.573610500902e1" z3="1.029993062060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968817904531e1" y3="1.273504498216e1" z3="-1.587491161171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.853511385606e1" y3="1.339643732473e1" z3="9.726164098747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852004084605e1" y3="1.492877704425e1" z3="1.132899742278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965768908659e1" y3="1.560825679743e1" z3="3.680535752534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.232524519299e-2" y3="1.709032001432e1" z3="1.483417184096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285191069122e0" y3="1.783206196460e1" z3="1.346370313265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236243947494e0" y3="1.917848150049e1" z3="-6.360501587143e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.294980675445e-3" y3="1.984406943574e1" z3="-1.047244919924e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446924550243e0" y3="1.706496180978e1" z3="-3.083773516817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276635954280e0" y3="1.776163293262e1" z3="-3.613174521770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202487349432e0" y3="1.913528337896e1" z3="-3.127389194124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448018190189e0" y3="1.976307971539e1" z3="-1.572703017113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.786972103808e0" y3="1.704944665207e1" z3="1.301205304808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.643928510141e0" y3="1.775625703111e1" z3="-1.408196556415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698348091071e0" y3="1.914650041059e1" z3="-2.854797889107e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898684399889e0" y3="1.984697277350e1" z3="-1.398538865272e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.468242284797e0" y3="1.701822039900e1" z3="1.286593768152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.098154368231e0" y3="1.783225012917e1" z3="1.780687325901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147417031206e0" y3="1.922356919943e1" z3="-3.913643499730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373112596693e0" y3="1.984207381136e1" z3="-5.220430643409e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823973122425e0" y3="1.706396641731e1" z3="-2.656543687732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644012991089e0" y3="1.777030331422e1" z3="-3.322391854961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577994084863e0" y3="1.913788070004e1" z3="-5.885365859624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811827003727e0" y3="1.976110194521e1" z3="-1.243122551187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218742549389e1" y3="1.702838271831e1" z3="1.317376402452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100429131005e1" y3="1.777020842466e1" z3="-3.240893973645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106881416797e1" y3="1.914011909857e1" z3="-4.132577146100e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227279905205e1" y3="1.984514770523e1" z3="-4.302829080259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485656994398e1" y3="1.705713303279e1" z3="1.177900730499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357015705945e1" y3="1.781974803118e1" z3="1.512248404999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350444132718e1" y3="1.920600314048e1" z3="-2.950832525146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474835680954e1" y3="1.983574623599e1" z3="-4.020113580838e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719356570188e1" y3="1.706519428832e1" z3="-2.732568817759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600103699716e1" y3="1.775149270486e1" z3="-7.816870122588e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594262959688e1" y3="1.914288471274e1" z3="-4.675891100735e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716887758005e1" y3="1.973338091394e1" z3="-2.801334902376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957637632168e1" y3="1.705988900693e1" z3="6.222043532040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841166056044e1" y3="1.774241069774e1" z3="6.571367339664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844227700727e1" y3="1.914536582651e1" z3="1.136717447294e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963671318207e1" y3="1.984152794856e1" z3="-4.594009044250e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.467839765253e-1" y3="1.636590567371e1" z3="-1.097505550327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.232680043329e0" y3="1.658487394644e1" z3="-9.806277060779e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.333700415466e1" y3="1.655156260305e1" z3="-1.003806503367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.427808571162e0" y3="1.425242686650e1" z3="-8.096293860888e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.934080304246e0" y3="1.422453302149e1" z3="-8.297483014513e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.715506678795e1" y3="1.420759381605e1" z3="-8.148658023547e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.595162477029e-1" y3="9.901369865210e0" z3="-3.749062759007e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.267762530763e0" y3="9.828114446720e0" z3="-3.685160568632e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.455734618014e1" y3="9.923147172013e0" z3="-3.579765990451e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.716560216844e0" y3="7.823900914180e0" z3="-3.606328216047e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096623871877e1" y3="7.871553122173e0" z3="-3.486113479251e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.827833395952e1" y3="7.617066014547e0" z3="-4.568682553763e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.386096149165e0" y3="3.241046216123e0" z3="-4.295561482131e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.040678205752e0" y3="3.291314511738e0" z3="-4.342986281366e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352225662540e1" y3="3.407576464176e0" z3="-3.974365077246e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.339444532004e0" y3="1.342791977494e0" z3="-4.199188650040e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.737885575110e0" y3="1.334928854606e0" z3="-4.123646829761e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.703023703316e1" y3="1.231564377816e0" z3="-4.363380802027e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0778,-.0784,-.0242;-1.2652,.56,-.0304;-1.006,1.961,.0886;.0957,2.8207,.0563;2.5443,-.1862,.0858;1.0396,.6555,.0966;1.1984,2.1835,.0611;2.4732,2.9926,.0338;4.9568,-.0477,-.0063;3.8466,.6258,.0511;3.7095,2.1043,.0128;4.7594,2.9475,.0742;7.3119,-.0603,-.0154;6.1177,.5879,-.0335;6.281,1.9409,.0994;7.4592,2.83,.0616;9.9047,-.1882,.0844;8.4061,.6622,.0825;8.5547,2.1731,.049;9.8344,2.9908,.0312;12.3393,-.0445,-.0077;11.2196,.6227,.0598;11.0797,2.1369,.0226;12.1696,2.8446,.0665;14.6769,-.0708,-.0256;13.5064,.6395,-.0246;13.5283,1.9366,.085;14.8021,2.8334,.0536;17.357,-.1736,.0941;15.7477,.7359,.0891;15.9185,2.1933,.0538;17.1946,2.981,.0319;19.7049,-.0499,-.0064;18.612,.6224,.062;18.4325,2.0734,.0059;19.4654,3.0227,.0745;.0962,4.3346,.0246;-1.2302,5.0547,.024;-1.1768,6.3773,-.0067;.003,7.0358,-.0159;2.4406,4.2865,-.0038;1.2498,4.9777,.0002;1.1792,6.3476,-.0048;2.3021,6.9884,.0491;4.7834,4.3838,.0561;3.6231,4.9366,-.0158;3.6588,6.224,.0532;5.064,6.988,.0611;7.4806,4.3459,.0311;6.1321,5.0625,.027;6.1975,6.3764,-.0077;7.3701,7.0385,-.0169;9.8119,4.2864,-.0044;8.6233,4.9774,0;8.5353,6.3423,-.0124;9.6767,6.9573,.0623;12.1558,4.3666,.0478;10.9925,4.9312,-.0116;11.0825,6.2263,.0494;12.3986,6.9966,.0358;14.8687,4.3603,.0433;13.4982,5.0947,.0383;13.5578,6.4038,-.006;14.7417,7.0426,-.0073;17.1807,4.2721,-.0038;16.0075,4.977,-.007;15.8963,6.3177,-.0325;16.9879,7.0922,.0993;19.5124,4.3879,.0629;18.3437,4.9143,-.0321;18.5449,6.2257,.0944;19.8228,7.0307,.0718;-.0445,8.3182,.0581;-1.2993,9.2032,.0368;-1.3675,10.7121,.0367;-.0447,11.4988,.0555;2.4287,8.5201,.0242;1.278,9.1438,.0668;1.3494,10.7728,.0772;2.5288,11.3327,-.0357;4.9582,8.5361,.0361;3.6779,9.3997,.0474;3.6892,10.672,-.0119;4.8541,11.3761,-.0133;7.3962,8.3185,.0602;6.0755,9.1865,.0581;5.992,10.772,.064;7.4021,11.4973,.0473;9.7493,8.5461,.0558;8.6485,9.2228,.0269;8.7134,10.7315,.0316;9.8687,11.3207,-.0101;12.3133,8.5225,.0212;11.0798,9.4066,.0548;11.0511,10.6803,-.0165;12.1876,11.3896,-.0248;14.7735,8.3125,.0564;13.4795,9.1119,.0578;13.3718,10.8026,.0853;14.7958,11.5143,.0625;17.1351,8.5939,.073;15.9813,9.2116,.0166;16.0843,10.7145,.0281;17.2381,11.3151,-.0153;19.6922,8.5288,.0289;18.4311,9.3597,.0348;18.4318,10.6652,-.0061;19.6099,11.3681,-.0071;-.0463,12.7971,-.0198;-1.2414,13.4613,-.0051;-1.2698,14.7727,.0933;-.0474,15.5662,.0858;2.4427,12.6545,.0833;1.1348,13.3942,.0966;1.1824,14.9001,.0669;2.459,15.7381,.1169;4.9498,12.7434,-.0112;3.8021,13.3886,.0978;3.7555,14.9144,.1165;4.9104,15.5823,.0529;7.3244,12.7999,-.0118;6.1349,13.464,-.0009;6.1415,14.7905,.0419;7.3819,15.5449,.0972;9.8033,12.643,.098;8.5106,13.4091,.0707;8.5368,14.9032,.0956;9.8041,15.7262,.1053;12.3233,12.746,-.0161;11.1551,13.3732,.105;11.0923,14.9222,.1119;12.2846,15.5441,.091;14.6872,12.8044,-.0321;13.4991,13.4629,-.0016;13.5153,14.7884,.0522;14.7412,15.5934,.0462;17.1992,12.6546,.0943;15.8832,13.4025,.0915;15.8911,14.9252,.1169;17.1982,15.7361,.103;19.6882,12.735,-.0159;18.5351,13.3964,.0973;18.52,14.9288,.1133;19.6577,15.6083,.0368;.0323,17.0903,.1483;-1.2852,17.8321,.1346;-1.2362,19.1785,-.0064;.0073,19.8441,-.001;2.4469,17.065,-.0308;1.2766,17.7616,-.0361;1.2025,19.1353,-.0031;2.448,19.7631,-.0157;4.787,17.0494,.1301;3.6439,17.7563,-.0141;3.6983,19.1465,-.0029;4.8987,19.847,-.0014;7.4682,17.0182,.1287;6.0982,17.8323,.1781;6.1474,19.2236,-.0391;7.3731,19.8421,-.0052;9.824,17.064,-.0266;8.644,17.7703,-.0332;8.578,19.1379,-.0059;9.8118,19.7611,-.0124;12.1874,17.0284,.1317;11.0043,17.7702,-.0324;11.0688,19.1401,-.0041;12.2728,19.8451,-.0043;14.8566,17.0571,.1178;13.5702,17.8197,.1512;13.5044,19.206,-.0295;14.7484,19.8357,-.004;17.1936,17.0652,-.0273;16.001,17.7515,-.0078;15.9426,19.1429,-.0047;17.1689,19.7334,-.028;19.5764,17.0599,.0622;18.4117,17.7424,.0066;18.4423,19.1454,.0011;19.6367,19.8415,-.0046;-.8468,16.3659,-1.0975;6.2327,16.5849,-.9806;13.337,16.5516,-1.0038;2.4278,14.2524,-.8096;9.9341,14.2245,-.8297;17.1551,14.2076,-.8149;.1595,9.9014,-.3749;7.2678,9.8281,-.3685;14.5573,9.9231,-.358;3.7166,7.8239,-.3606;10.9662,7.8716,-.3486;18.2783,7.6171,-.4569;-1.3861,3.241,-.4296;6.0407,3.2913,-.4343;13.5223,3.4076,-.3974;2.3394,1.3428,-.4199;9.7379,1.3349,-.4124;17.0302,1.2316,-.4363;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.3486013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.4813976</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2472273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38984.1646911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35362.2897371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3265881</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35602.2324502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35591.0792368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3182981</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35601.3393499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35593.4402958</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2273971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35601.9554521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.9280065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2301418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35602.7768836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.5892323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1972477</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35604.6775202</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35599.7327184</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1838234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35607.9343438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35604.3184215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1408097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35610.9019807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35608.7950068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1192078</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35612.5428574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35611.2244830</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1065590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.1564257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35613.6984753</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0955825</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.2402483</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35613.8857313</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0976088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.3513419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.1126196</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0968719</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4277838</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.2960359</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0983918</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4207795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.3213506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0974442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4529058</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4212534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0983581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4546457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4446879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0980834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4723386</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4796616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0982263</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.4943525</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5155082</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0979836</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5189739</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5545666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0979307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5491140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5976806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0976827</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5705000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6270559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0975774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5846253</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6476181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0973834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.5988196</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6678655</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0973085</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6081593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6820933</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0971818</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6135022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6903354</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0971899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6161030</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6947681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0971703</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6166847</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6963960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0972040</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6180829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6990454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0971980</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6179294</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6990964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0972162</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6188485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.7008411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0972074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6193936</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.7019623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0972067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.6199634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.7029474</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0972005</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.619382</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.715433357055e0 -6.767722397705e-1 -9.945496251517e-1 4.073126690533e0 7.538990643803e0 -4.914221399687e-1 9.121481073962e-1 -9.017050055260e-2 -3.993091279639e-1 8.226260168874e-1 2.876558217407e0 2.736236471308e0 -8.286220926694e-1 4.048013461582e0 3.057435053712e0 4.183367455189e0 -2.800487878337e-1 4.096277995351e0 5.800130982023e0 -2.010971876529e0 3.735808733708e0 1.033519232515e-1 -3.663926106865e0 3.203292164332e0 -6.077174779284e-1 -2.483980577404e0 -5.072169690658e-1 -3.833786994619e0 8.530540233038e-1 2.588751321877e0 8.045084174929e-1 2.113647100270e-1 1.457435137098e0 2.599039292506e0 3.439114678411e0 8.599068377349e-1 5.299256453633e-1 -1.409714952015e0 -8.888468191642e-1 1.675352483359e0 4.067326503768e0 -8.344045315393e-1 1.729031717656e0 1.941176926686e0 1.899165273793e0 -1.308306691653e0 2.751278209277e0 3.371903184650e0 -1.851730890725e-1 3.962293014667e0 3.099895957288e0 4.390057355406e0 
1.118928088261e-1 3.764408993258e0 4.159217474775e0 -1.923983965148e0 2.852257620501e0 2.779089256828e-2 -3.445917307172e0 2.307711038669e0 -1.988979323400e-2 -2.091221938727e0 -5.874791778652e-1 -4.102270475104e0 5.938722521925e-1 2.982711161019e0 -2.140204490001e0 -1.796747349124e0 1.185752047396e0 4.242547407525e0 2.335067571612e0 2.734951834034e0 2.464688159913e0 1.267544655581e-1 -9.084253780593e-1 3.792555247781e-1 -1.388130120559e0 -1.060574315551e0 -6.807525379967e-1 3.367574586049e0 4.601638755288e0 -4.651466094041e0 3.191987299090e0 2.734842407527e0 1.521257615745e0 3.613114504078e0 1.234454568687e0 2.536889397863e0 1.730108038291e0 2.755892104248e0 2.713034598890e0 -5.071544883311e-1 2.795533754228e0 1.947192412082e-1 -5.087457534736e0 2.286234909310e0 -9.672734830760e-1 -3.680802366636e0 -2.297928645823e-1 -3.636545024848e0 1.173230381416e0 2.817032482327e0 2.637174674515e0 3.579529405094e0 1.643061292662e0 1.928158137942e-1 3.647851939311e-1 -2.847631121538e-1 -3.958616379875e0 -2.001899357777e0 
1.000895258904e0 2.706015415188e-1 -4.181241164903e0 7.742482452242e-1 1.257902372103e0 -5.503099020161e-1 -1.888918468718e-1 3.165914005739e-1 -1.377993058176e0 -7.693722000451e-1 -1.400285376621e0 1.728781343173e0 -6.148774516586e-1 4.149997279584e-1 2.462675947010e-1 4.067140219582e-2 -2.542058456575e-1 -1.138411551539e0 -3.954323909811e-1 3.239318564709e0 6.299112205561e-1 3.333592088976e0 3.878626009443e0 -2.181981580845e-1 3.206485961834e0 -1.531083961396e0 5.130215324049e-1 -1.135481352341e0 2.353920408261e-1 7.210580970465e0 2.439555308167e0 -4.424145349773e0 8.211021420982e-1 3.609315799874e0 -3.880917274130e0 -2.154350017669e0 1.606659109211e0 1.464668965372e-1 -4.792759280318e0 1.096725725988e0 2.137424392851e-1 -2.671310780391e-1 -4.237807292516e-1 8.234233590588e-1 -1.340309797145e0 -1.080719755655e0 -1.426379884814e0 1.317663873309e0 -4.735350837302e-1 3.668136498668e-1 2.175781868966e-1 -1.481462089762e-1 7.836691691737e-1 -9.086559121913e-1 -7.799890925055e-1 3.098414925642e0 
8.596630894523e-1 3.635276871204e0 4.776491922964e0 -2.235034344133e0 2.547550981007e0 -7.617040869997e-1 2.198636467420e-1 -1.050982466324e0 -5.168700497768e-1 5.997888867315e0 2.294007731033e0 -3.825123650013e0 8.894744485148e-1 2.609090829835e0 -4.406648708814e0 -1.006849882136e0 2.792632945866e0 2.563962783628e-1 -4.921091040871e0 1.802003943545e0 -1.523212929411e-1 -2.308745758705e-1 -3.768679458175e-1 1.215163438366e0 -2.698412681427e0 -3.864461462320e-1 -1.385512603983e0 1.463663727075e0 -3.571724630213e-1 8.782251363514e-1 2.518356783480e-1 -8.579792600371e-1 2.668346705815e0 1.405538700524e0 -1.023825004750e0 2.570434969971e0 3.164984846916e0 2.892533488117e0 3.428385503581e0 1.788040613588e0 3.357962954378e0 -1.214436818394e0 4.679540160573e0 -1.393518239480e0 1.467852922732e0 6.941518031470e0 1.680563668010e0 -3.637626184397e0 1.632170112217e0 3.331194112370e0 4.896331626607e-2 2.877617184424e0 3.929796783710e0 2.375393426244e0 1.337276121732e0 1.885671899378e0 2.901576629438e0 -1.406776852248e0 
2.324631711261e0 3.808355436450e-1 -4.675465647346e0 3.092701604419e0 3.400361860258e0 -2.132615775712e0 1.215885136041e0 -6.041124667746e0 2.081598052184e0 2.274475479805e0 -5.460770418138e0 -7.567940475985e-1 3.891970124984e0 -1.158041877692e0 1.416585052143e0 -1.493690216343e0 -4.221713337763e0 -3.230586693752e0 1.449889943328e0 1.640488183559e-1 -3.430372089526e0 3.988953805469e0 1.122448979805e0 1.906975731874e0 -9.843428575896e-1 3.886305566353e-1 1.066801137860e0 -7.107276733776e-1 4.666089734826e-1 3.468178348074e0 4.199486206797e0 4.955087816403e0 3.688641832763e0 2.316608349197e0 3.630586167173e0 -7.787728037774e-1 3.603887499893e0 -5.217207208982e-1 -5.160611752329e0 2.109295908853e0 4.767887294453e0 -3.673845250366e0 2.467090782202e0 -3.510820407671e0 2.486461054238e0 1.260755764688e0 -4.303092000857e0 -1.281196841496e0 2.237107100018e0 7.279077596274e-2 1.890010713635e0 -1.214064490358e-1 -2.508673092223e0 -1.327330340067e0 1.401365454236e0 4.427514680730e-1 -3.769060690973e0 4.000333014153e0 
-8.763176507473e-2 1.749788217026e0 -1.222557495904e0 2.973871773415e0 2.098660849624e-1 -1.198600912620e0 8.057519538300e-2 3.026643682624e0 3.713846088324e0 5.580106524539e0 1.478767939134e0 1.952300853473e0 4.414816768404e0 -1.291362782500e-2 3.363005045271e0 -1.021910755926e0 -4.140360146113e0 3.177696673417e0 1.600078052265e0 -1.050461901145e0 3.468640523514e0 -1.482587614253e0 1.814320077355e0 8.688097117235e-1 -3.697850180701e0 -1.416913728264e0 1.699886862991e0 1.127390059901e0 1.594219993446e0 -2.870131308139e-1 -2.438341076223e0 -1.395545678682e0 1.260585959271e0 4.522556120872e-1 -3.566672093143e0 2.084729031455e0 6.139871923497e-1 1.051733782043e0 -3.608112207355e-1 -3.071122617386e-1 6.969588140396e-1 -3.587817570549e-1 -3.669882790001e-1 1.640744048399e0 -9.142049322116e-1 -1.236380214239e0 -2.685335036631e-1 -3.322695310755e-1 -4.204700457647e-1 4.402290202737e0 1.958300809851e0 -2.901963918783e0 2.680947782019e0 -1.794010548646e0 8.864461541836e-1 5.044043384444e0 1.758116684200e0 
4.772720684041e0 1.974026007570e0 2.540222557906e0 3.815934250747e0 -1.267768870609e0 8.490707151584e-1 1.279791934311e-1 -4.026034671515e0 3.069699756108e0 -5.060336839826e-1 9.345885630417e-1 -2.251095624797e-1 -4.234899836849e0 2.716654875336e0 2.480848998833e0 -2.066915239540e0 -1.338860114953e0 2.552964513405e0 7.279282076927e-1 7.304853135664e-1 1.745429192451e0 6.959684990820e-1 1.290672409173e0 -5.754235924186e-1 -1.046649743243e0 -1.746302082312e-1 -2.595647356528e-1 -3.864420222130e-1 4.056900830206e0 1.281393331885e0 -9.279087306766e-1 5.483101124258e-1 2.532079304923e0 5.930139646791e-1 5.118328631616e0 1.866672885304e0 4.481290562487e0 2.105511248855e0 1.622927992503e0 1.622618758493e0 -1.015395851500e0 2.905538370578e0 1.239244339083e-1 -4.356232191810e0 2.157020838689e0 -8.405200762411e-1 7.217159884572e-1 -2.934870677439e-1 -5.314692539670e0 2.691950445341e0 2.360913578078e0 -3.251716472137e0 -2.283258967901e0 1.994977622691e0 1.439130011069e0 1.293496280956e0 1.312423494046e0 
1.224386046075e0 1.315452855244e0 -1.444765555524e0 -8.841970896529e-1 1.113007155558e-1 -1.851453115786e-1 -1.191488066992e-1 4.175323829990e0 1.409547925399e0 -9.008511345514e-1 5.761140681947e-1 1.613352805733e0 7.957469905344e-1 5.045882609320e0 1.714872622004e0 4.955475589265e0 3.275902959467e0 1.653615807994e0 3.116259607505e0 -7.588904585376e-1 3.056849938398e0 2.640633184419e-1 -4.782249216593e0 2.295614660644e0 -5.536316136918e-1 5.983533735977e-1 -2.354152910819e-1 -3.837605311545e0 2.470210020851e0 2.305469431319e0 -3.299142926590e0 -1.226212009245e0 2.501672190076e0 9.061911945492e-1 3.732905761065e-1 1.344439438975e0 -3.648188126430e0 -1.366457710067e0 -7.448453710200e-1 2.650555669944e-1 -2.684240958132e0 1.670384597887e0 -4.858246145269e-1 -6.144000293233e-1 5.836925745697e-1 -4.336536745884e-1 -2.118186438934e0 -1.033890840754e-1 1.044888447150e-1 3.353926712480e-1 -3.883217385096e-1 -3.686428336516e0 -7.768168731802e-2 3.073558556821e-1 6.515021923511e-2 -6.255641354512e-1 -3.371230238358e-1 
9.016105397019e-1 2.787684525936e-1 -6.049003498435e-1 3.801015849026e0 -6.315976456421e-1 1.881057378761e0 1.435548097340e0 1.503789084429e-2 9.006598059322e-2 -2.032344248112e-1 -7.921851250810e-1 -3.752945295180e-1 6.023762023253e-1 -1.034888026158e0 -2.229742047364e-1 -5.191279565547e0 -3.248687178769e-1 2.154691217930e-1 6.937745936347e-1 -4.424108987789e0 -1.677722851860e-1 -1.264608340296e0 -2.984180598847e0 4.657587336243e-1 3.937401091010e-1 -8.750377453084e-1 -3.286482093672e-1 -8.418659093951e-2 9.519728163928e-1 -5.157832791166e-1 -2.391447730371e0 -1.003457961756e0 -1.137728418212e-1 -4.803427473055e-1 -4.154420066697e-1 -3.611957588406e-1 1.003431887666e0 5.594144996457e-1 -5.649306111445e-1 5.163177212254e0 -3.016317484644e-1 1.918421525081e-1 2.581367347281e0 -1.142859873938e0 3.656622834922e-2 -2.045745576344e-1 -3.956413158918e-1 -3.935327363163e-1 4.125288583198e-1 -6.563213023322e-1 -2.060877728792e-1 -3.608706249377e0 -1.133532046402e0 1.669927984789e0 -1.163969078844e0 -3.463181766147e0 
3.977412421545e-1 4.416650050909e-1 -2.591181209098e0 4.414589599148e-1 -7.337916795425e-1 -3.034445174769e-1 -6.399509980335e-1 9.417208995073e-1 6.096862423253e-1 -4.027246875838e-1 -1.007392283674e0 2.736906737050e-1 2.421529200832e-1 -2.047295387784e-1 -9.316352856070e-1 -3.387308111888e-1 1.362986811357e0 3.364048824591e0 -4.847857316375e-1 3.451058292204e0 -4.297996935975e-1 1.184322977055e0 4.073576092140e-1 5.144452909668e-1 -5.386673919485e-2 -1.924192194201e-1 -1.228184461061e0 6.840974760962e-3 3.699600960995e-1 -1.000133895368e0 -2.250460079149e-1 6.284342553085e0 -1.526739185039e-1 -4.535182396683e0 2.312410546761e0 5.592065455982e0 -7.397713529713e0 -3.739873707890e0 4.303348160046e0 -7.050531181395e0 -2.867632003969e0 9.414995028190e-1 -1.100060699793e1 3.399591856387e0 8.883164365704e-1 -1.072381303954e1 -1.205903887430e0 -9.958828293389e-1 -1.107527284516e1 5.244513678732e0 3.270674519866e-1 -1.388697835642e1 -2.004761636520e0 -1.569149100566e0 -1.365123452011e1 -6.636274264296e0 
1.335078540231e0 -1.250328927199e1 -6.121554058694e-2 6.371077900293e-1 -1.396012289571e1 -2.105259197097e0 1.184784865176e0 -1.357261750567e1 -4.675252129073e0 -7.776126345543e0 -1.213409056652e1 -7.923728203990e0 -1.149863028977e1 -7.811628930106e0 -6.042579827129e0 -8.980491978834e0 -1.088027697645e1 1.860063718705e-1 -2.012358409368e0 -1.372207887884e1 -3.110107145009e0 -2.418249716271e0 -1.421778410109e1 -1.535534019246e0 -2.162820832132e0 -1.341806151198e1 -4.621719673328e0 -9.354830650966e0 -1.156367735153e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.029302881591e-2 -3.310070105897e-2 4.187082406111e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.421778410109e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.201599814148e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.421778410109e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039508495749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.233369175834e-1 5.420329940464e-1 3.894410512436e-1 7.087357459998e-1 4.209372597952e-1 5.736691895405e-1 2.428859411438e-1 5.413471371658e-1 5.357692372068e-2 4.685631195653e-2 1.715393605609e-3 4.230835533694e-2 5.266527461032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006447477450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.272167735661e-1 5.338801122761e-1 4.451243761264e-1 7.377387925636e-1 3.877849838265e-1 4.809092194016e-1 2.376411287760e-1 5.695852625388e-1 4.834542541432e-2 3.650324576223e-2 2.118921121215e-3 4.514964974416e-2 5.444958633237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048575930299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.595710650741e-1 4.856333650390e-1 3.650861644886e-1 8.171083480307e-1 5.117760708518e-1 4.762141228296e-1 1.650327198040e-1 4.207770218718e-1 6.412027382242e-2 6.669748017442e-2 1.979624492673e-2 2.800845482002e-2 6.875459856558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083212028191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.254380745164e-1 5.500986554566e-1 4.241017297315e-1 7.198656280207e-1 3.923810898658e-1 5.115023079883e-1 2.404487827893e-1 5.470341480952e-1 7.463139977958e-2 4.110230943509e-2 9.877040581910e-3 5.749125809475e-2 8.923960383576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999516286330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.278193231318e-1 5.121070594637e-1 4.153731007829e-1 8.114252698646e-1 4.614330571292e-1 4.830006944631e-1 1.696702821546e-1 3.888061918248e-1 5.872928591293e-2 6.025848405393e-2 1.175214681834e-2 2.415341201372e-2 7.498797871635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005737446244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.327989831098e-1 5.133504857152e-1 4.334880495420e-1 8.190380024277e-1 4.198623565000e-1 4.316457598099e-1 1.804943624078e-1 4.356090229632e-1 7.504665898715e-2 3.574583383134e-2 1.651085131669e-2 4.849491787435e-2 6.365216175913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063376043630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.406759713275e-1 5.397808310001e-1 3.908843497054e-1 7.136582987682e-1 4.161218481946e-1 4.934635198864e-1 2.391703763899e-1 5.318150812427e-1 1.014829117968e-1 5.002929801078e-2 1.468019778121e-2 6.241316968812e-2 6.920018983809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956528368872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759784284607e-1 5.404072483057e-1 3.559199117876e-1 7.648929985037e-1 4.017393115625e-1 5.711835942127e-1 2.000816849569e-1 4.290492188897e-1 5.592500821959e-2 5.798145898194e-2 9.101308390982e-3 2.853014227159e-2 6.573805432883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045379237797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.179480855860e-1 5.405835189871e-1 4.152733677768e-1 7.013425809809e-1 4.199352247847e-1 5.542061555560e-1 2.488638049368e-1 5.600439320254e-1 5.094332833563e-2 3.962445387630e-2 1.729776808199e-3 4.497248850273e-2 4.991251964006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976104433739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671307903871e-1 5.374731992154e-1 4.267187832141e-1 7.605116823541e-1 3.944312668087e-1 4.663935943637e-1 1.967192557839e-1 5.136125699245e-1 6.194957762445e-2 3.724589905197e-2 8.237364220624e-3 4.668052462682e-2 5.899992616334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080076362124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787771619441e-1 5.235574957957e-1 3.908722723270e-1 7.978521083936e-1 4.576545390009e-1 5.251778104349e-1 2.019263770530e-1 4.510923561867e-1 8.819827389795e-2 4.404405968535e-2 9.442894401789e-3 4.967480091696e-2 6.180621208644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084137630517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097361451969e-1 5.111460217600e-1 4.315186146274e-1 7.931764827590e-1 4.103457880305e-1 5.358885604996e-1 2.131279455453e-1 3.902960983469e-1 8.114992871315e-2 4.453331865831e-2 2.091924560580e-2 6.071675804169e-2 8.158272273216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033492822905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.262028067792e-1 5.402863631666e-1 3.845944735001e-1 7.070739004502e-1 4.201608459509e-1 5.704150131120e-1 2.442150206593e-1 5.472133808820e-1 5.198547667859e-2 4.396187736281e-2 1.623340375286e-3 4.512334639576e-2 5.063697759243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024305140375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.246902340196e-1 5.370372581956e-1 4.363366696996e-1 7.300706875262e-1 3.862411991180e-1 5.140448075722e-1 2.450330079505e-1 5.610141060219e-1 4.998237619410e-2 4.184041400948e-2 2.441558023431e-3 4.262917859281e-2 5.294364345125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024441127720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.308663017408e-1 5.024621628477e-1 3.594191296301e-1 8.315833294086e-1 4.736814927065e-1 4.837187870019e-1 1.882669060232e-1 4.047964255502e-1 6.266464020055e-2 6.901920694957e-2 2.000626353439e-2 2.475186276524e-2 7.320461936109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073791286457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.374141904442e-1 5.486453532191e-1 4.193299337556e-1 7.360642782776e-1 3.977191284327e-1 5.154984787925e-1 2.317867709701e-1 5.029047493690e-1 8.004135919892e-2 4.062192767322e-2 1.180280827496e-2 6.517918778435e-2 8.678312026520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006942685634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.282954039703e-1 5.086151804698e-1 4.136290400951e-1 8.216239958114e-1 4.619806267884e-1 4.800802598783e-1 1.707408216650e-1 3.899797607793e-1 5.840544202798e-2 6.053619071734e-2 1.167293638378e-2 2.578826821092e-2 7.559475883670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006275317699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129964315569e-1 5.167901174595e-1 4.335962025024e-1 8.193159238668e-1 4.123980655727e-1 4.453175690916e-1 1.904450227457e-1 4.373228472069e-1 7.378143553388e-2 3.683799647318e-2 1.490822421084e-2 4.820596259518e-2 6.435951888332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.081709733874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.419562548813e-1 5.398499286663e-1 3.908618143528e-1 7.423888435788e-1 4.184327905322e-1 5.025388084827e-1 2.406893719029e-1 5.158565513737e-1 9.814427667038e-2 4.948262542356e-2 1.315110760959e-2 5.844353885397e-2 6.991382154587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955865916814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715028314928e-1 5.386433257928e-1 3.545234895093e-1 7.669642247602e-1 4.116401317669e-1 5.663642212634e-1 2.024123642000e-1 4.274913668146e-1 5.537937585948e-2 5.664609176746e-2 8.487122510457e-3 3.011105533615e-2 6.570031574030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026561097315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.275597439888e-1 5.375002539768e-1 4.022857888365e-1 7.141790409251e-1 4.189044130450e-1 5.528401523865e-1 2.357056078255e-1 5.516919748755e-1 5.039961495437e-2 3.997036333226e-2 1.645521398602e-3 4.479493825714e-2 4.908368351330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979556884989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813758544208e-1 5.331577386023e-1 4.307245015426e-1 7.788805534462e-1 3.929215546318e-1 4.498367202773e-1 1.881069979294e-1 5.078021735292e-1 6.453177077533e-2 3.439353497681e-2 9.016702468812e-3 4.796049543493e-2 6.084828695336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.081246544200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679795095977e-1 5.310746217449e-1 4.139314564279e-1 7.712454684819e-1 4.306601774455e-1 5.024988509752e-1 2.122087200279e-1 4.953680282310e-1 8.668593537859e-2 4.254517534631e-2 9.660194129094e-3 5.375230884601e-2 6.363609756825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057311912753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836777221657e-1 5.274979760675e-1 4.252169728932e-1 7.788027491804e-1 4.141336988485e-1 4.984395787082e-1 2.129520856029e-1 4.480702240215e-1 8.164246145994e-2 3.906294112296e-2 1.406351479627e-2 5.904107842327e-2 7.471090946237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030342678617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.321925786028e-1 5.348889673808e-1 3.807736938080e-1 7.340175496464e-1 4.456339219627e-1 5.683803593728e-1 2.349492826777e-1 5.064699936793e-1 5.400148324781e-2 4.496273644471e-2 2.279674472939e-3 4.139518716903e-2 5.039725015184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047407068588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.237273454901e-1 5.345989597259e-1 4.225905085957e-1 7.283989582904e-1 3.828504797619e-1 5.578980017320e-1 2.567849450250e-1 5.508873403221e-1 4.958983518769e-2 4.878409809577e-2 2.003521536725e-3 3.964566402088e-2 4.964741080355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010209712020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950289782756e-1 5.228293083821e-1 3.678392233595e-1 8.189215071331e-1 4.399649710428e-1 5.151719962828e-1 2.127587279263e-1 3.892103927669e-1 6.097904250037e-2 6.947616910591e-2 1.599706089680e-2 2.396498726852e-2 7.806734707917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093145101532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.568209346817e-1 5.326560512034e-1 4.027821197936e-1 7.478108622599e-1 4.077980050261e-1 5.096563410777e-1 2.437404208008e-1 4.919320075515e-1 9.395256767383e-2 4.367974769543e-2 1.570759938593e-2 6.800633927030e-2 7.860210511149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007238905824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.513605349791e-1 5.018540902662e-1 3.868894202030e-1 8.451841130497e-1 4.568375818701e-1 4.580599841672e-1 1.722087978924e-1 3.962458841026e-1 6.189409072459e-2 5.970321218231e-2 1.586795271672e-2 2.598978167198e-2 7.514346199778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030227905207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.161252368106e-1 5.051370863608e-1 4.485894391513e-1 8.197755945927e-1 3.969086052551e-1 4.843287389631e-1 1.983185472653e-1 4.053753785753e-1 7.086257837640e-2 4.087629985228e-2 1.947346634807e-2 5.438726732374e-2 7.006966633194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080675365059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.286192253481e-1 5.538004865229e-1 3.792646212639e-1 7.319222564558e-1 4.223211125165e-1 5.062828333103e-1 2.482283034406e-1 5.191428001457e-1 1.075124428952e-1 5.196860670510e-2 1.283193797576e-2 5.689261676879e-2 6.188812171088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967659351991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904479439843e-1 5.316451604101e-1 3.890307548391e-1 7.622450172125e-1 4.213805679275e-1 5.613574250414e-1 1.834573723418e-1 4.269990918860e-1 5.289379560062e-2 5.025957005951e-2 6.986111788761e-3 3.170986359803e-2 5.924667730131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054728581447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.110935563272e-1 5.434373189198e-1 4.215224561632e-1 6.771802448824e-1 4.194745303811e-1 5.586628371859e-1 2.588671608688e-1 5.713730602950e-1 5.080301681309e-2 4.209904149447e-2 1.784094807391e-3 4.693267284043e-2 5.149859046787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973676478427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.399897490242e-1 5.489332549199e-1 4.242007629162e-1 7.382720996477e-1 3.818648617405e-1 4.779348303146e-1 2.119797078154e-1 5.362132248309e-1 5.866149589635e-2 3.983793300656e-2 7.250936761822e-3 4.669830554781e-2 6.183931600469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077328120842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.074021336543e-1 5.079407243845e-1 3.926567770679e-1 8.600679913385e-1 4.917679042446e-1 5.145729959097e-1 1.687173226778e-1 4.079105486482e-1 8.645247028414e-2 4.182501305121e-2 7.912708071642e-3 3.701021662179e-2 5.309131488774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.095107059919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.367029142036e-1 5.037338782334e-1 4.548241010553e-1 7.731802027433e-1 4.215851266419e-1 5.363843816621e-1 1.946918582937e-1 3.853916498965e-1 7.634859878637e-2 4.663451049017e-2 2.261124303177e-2 6.133135474613e-2 8.168724013436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010502554974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112040293117e-1 5.142262402544e-1 4.420877666404e-1 8.165954753860e-1 4.248279661222e-1 4.452162357425e-1 1.538899419388e-1 5.169972678032e-1 5.427953676905e-2 3.063285542112e-2 5.018449008323e-3 4.075144812486e-2 5.477534245199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019400815720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.091257629499e-1 5.112432256238e-1 4.461634088326e-1 8.251660658242e-1 4.429581542693e-1 5.048826732494e-1 1.467440730455e-1 4.464446343203e-1 4.738567415702e-2 4.135762845454e-2 4.587605322941e-3 3.045226287923e-2 6.288964679159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051750365737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.127826619480e-1 5.454754317947e-1 4.075392310059e-1 6.773572127341e-1 4.199489045824e-1 5.797238394778e-1 2.511188012840e-1 5.631725429023e-1 5.314964252569e-2 4.561213704738e-2 1.788557143061e-3 4.383277644300e-2 5.024862684895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034625778668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.215893405454e-1 5.376666017435e-1 4.190112606711e-1 7.218269326401e-1 3.897788992129e-1 5.703601945387e-1 2.502199672805e-1 5.427380128443e-1 5.128833930361e-2 4.278424963790e-2 1.627840737927e-3 3.808365319233e-2 4.765048632014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039415687804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.267562491518e-1 5.347550440478e-1 4.149622580168e-1 7.369327357770e-1 4.012541710896e-1 5.597399347807e-1 2.445611995150e-1 5.420166493137e-1 4.952746548606e-2 4.251731870597e-2 1.792423323912e-3 3.698664799985e-2 4.761359059594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003465716877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.290382424076e-1 5.404531728457e-1 4.020511990947e-1 7.153083085295e-1 4.142771240280e-1 5.444932147018e-1 2.180506161165e-1 5.576302844795e-1 4.812929278656e-2 4.011405933114e-2 1.419861860456e-3 4.378187518077e-2 4.871846551457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035493484546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.286174801023e-1 5.370200991355e-1 4.001392538966e-1 7.175367379606e-1 4.183435298675e-1 5.503270387672e-1 2.380586247167e-1 5.618846408939e-1 4.945831820966e-2 3.890204029993e-2 1.741664507062e-3 4.458750500104e-2 4.887655118831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978407067979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924656725150e-1 5.304033406348e-1 4.091612681722e-1 7.864348949223e-1 3.986350767345e-1 4.363170409408e-1 1.857168641187e-1 5.199981316962e-1 6.645117229009e-2 3.583803351448e-2 9.014655875652e-3 4.728075150168e-2 6.069016506219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976314501260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.463604652806e-1 5.453994445608e-1 3.800728390505e-1 7.414572720672e-1 4.025155824461e-1 5.015281054424e-1 2.058240989357e-1 5.375122046989e-1 6.801643072046e-2 3.767823140991e-2 7.478237874605e-3 4.657279724337e-2 5.589879152956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077065475931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.103013596712e-1 5.462343946126e-1 4.252504034179e-1 6.657169351844e-1 4.112928361109e-1 5.609082232799e-1 2.713474466140e-1 5.834583507485e-1 5.430242609151e-2 4.471764982324e-2 2.100232102115e-3 4.793283819918e-2 5.350238007598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988129910648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977770645427e-1 5.183855165705e-1 4.062578335385e-1 7.931385955418e-1 4.278530372557e-1 5.025801454353e-1 1.774795486489e-1 4.376265859896e-1 5.565473973788e-2 5.562119241884e-2 8.278075671239e-3 2.842366586631e-2 7.905390943026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989802723612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980119141920e-1 5.210957583160e-1 4.079790237951e-1 8.116722845706e-1 4.094729811477e-1 4.357302801851e-1 1.868408082706e-1 4.943737328361e-1 7.109203993540e-2 3.333667568135e-2 1.065380377554e-2 4.731833025293e-2 6.222509065322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003203550772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060519891640e-1 5.170891232694e-1 4.297330238999e-1 8.096017905166e-1 4.244005929928e-1 4.445931037521e-1 1.633451923638e-1 5.151340303363e-1 5.610671080849e-2 3.181840966942e-2 5.965368227316e-3 4.366677500930e-2 5.569744076301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014203628982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003685628879e-1 5.110942717455e-1 4.360890304179e-1 8.323173147551e-1 4.302632676568e-1 5.040338751925e-1 1.564602026170e-1 4.532276912120e-1 4.685473874574e-2 4.353603896887e-2 4.823957410105e-3 3.121967328471e-2 6.391500408803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072095148709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.089295811518e-1 5.466671925144e-1 4.197735911667e-1 6.715825438852e-1 4.196137409749e-1 5.741330667126e-1 2.625968114757e-1 5.679474104732e-1 5.441962376585e-2 4.818638932022e-2 1.641771487066e-3 4.758575112101e-2 4.901767466008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048404583402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.168894493090e-1 5.361569242831e-1 4.150169764665e-1 7.224809918739e-1 3.924297354490e-1 5.688887894782e-1 2.648840793719e-1 5.465672215247e-1 5.068853290222e-2 4.525420485372e-2 1.805216072889e-3 3.911445770479e-2 4.822800411208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036798211961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.229789700425e-1 5.365186503528e-1 4.176810984885e-1 7.311830755925e-1 4.007795760294e-1 5.613870844090e-1 2.471887337292e-1 5.398595992545e-1 4.996385404995e-2 4.233428120459e-2 1.679642788290e-3 3.794531931162e-2 4.729832670813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013213446329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.257558598442e-1 5.393235902977e-1 3.996019605627e-1 7.202760211143e-1 4.132479121597e-1 5.433580977615e-1 2.285061296040e-1 5.603934060060e-1 4.804220854360e-2 3.992440798015e-2 1.343536262153e-3 4.460292272557e-2 4.883739346694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028318631155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.261367512224e-1 5.395196371836e-1 3.947986096235e-1 7.113152004683e-1 4.086175254417e-1 5.508839571131e-1 2.415469240740e-1 5.652399471552e-1 5.031325918236e-2 4.089055828405e-2 1.709759783230e-3 4.841510560264e-2 4.893139602075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003245135308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.107268210170e-1 5.176594676632e-1 4.132673863251e-1 8.271119778083e-1 4.102850105533e-1 4.136863225239e-1 1.822005861916e-1 5.004581265683e-1 7.299261814137e-2 3.219727036287e-2 1.125265630456e-2 4.963864626627e-2 6.176824558199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967301763192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784026853093e-1 5.351146862466e-1 3.873095713663e-1 7.700163863266e-1 4.049384491806e-1 4.572424523517e-1 1.913770151819e-1 5.285410507970e-1 6.604746091853e-2 3.404913780930e-2 8.096051240505e-3 4.709018197902e-2 5.907663448463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.074730740595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.095346258978e-1 5.475191920470e-1 4.299650559678e-1 6.652834311286e-1 4.071868966594e-1 5.597176264070e-1 2.706610007304e-1 5.838362331284e-1 5.415407168962e-2 4.620341097133e-2 1.915918063314e-3 4.706186040317e-2 5.169141750084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988104696632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907495408610e-1 5.213932694406e-1 3.971739035165e-1 8.025150431595e-1 4.270797412997e-1 5.119268012663e-1 1.789434415579e-1 4.404555027845e-1 5.338330730270e-2 5.225656671889e-2 7.027854585074e-3 3.187417589520e-2 7.332554824362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983744979390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874937330764e-1 5.259668384017e-1 3.944363846013e-1 8.054680068785e-1 3.971341141696e-1 4.489530265973e-1 1.855974821065e-1 5.266512308478e-1 6.606045360767e-2 3.464410848050e-2 7.587672305817e-3 4.564110694747e-2 5.811082136980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980102768720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931710259924e-1 5.254663401966e-1 3.873663341678e-1 8.041260561115e-1 4.067980613769e-1 4.414740053545e-1 1.887606975833e-1 5.192007560373e-1 6.542360675938e-2 3.504059011951e-2 8.679872804409e-3 4.643834481708e-2 5.815707739932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998788282600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991649146281e-1 5.169204408834e-1 4.152605567549e-1 8.047494170453e-1 4.299961939873e-1 5.110994693616e-1 1.668077690805e-1 4.463058165698e-1 5.060584284991e-2 5.118646099517e-2 6.195230910060e-3 3.017689799152e-2 7.031927154259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064927053414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.114673526230e-1 5.458341249851e-1 4.251445514120e-1 6.820521820979e-1 4.146933372496e-1 5.628479406309e-1 2.598250758631e-1 5.681724562030e-1 5.301575937710e-2 4.402219646297e-2 1.538247777942e-3 4.702953949437e-2 4.928428923723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036918055621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.184372101423e-1 5.386492896471e-1 4.155674230056e-1 7.039968264496e-1 3.839676654552e-1 5.795761190312e-1 2.592541096395e-1 5.491371483182e-1 5.205921150747e-2 4.771404351689e-2 1.546252632828e-3 4.018074875650e-2 4.683200751822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044386265532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.163588942304e-1 5.399379035536e-1 4.244480700340e-1 7.110481014764e-1 4.061438748299e-1 5.672784314478e-1 2.570260472263e-1 5.423731688710e-1 5.043886383479e-2 4.242565786538e-2 1.830029888618e-3 3.922996931311e-2 4.584725296093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038546143025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.208141065406e-1 5.396374880624e-1 4.116616431423e-1 7.095007221226e-1 4.186215012535e-1 5.474333196732e-1 2.459074474781e-1 5.563314917279e-1 4.855337183459e-2 4.579894635116e-2 1.666771957930e-3 4.410830730045e-2 4.851102558029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027662177417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.277597101226e-1 5.341001794025e-1 3.688551265548e-1 7.516502228628e-1 4.316138585341e-1 5.642205568787e-1 2.419501787775e-1 5.194360666157e-1 5.135487240733e-2 4.590088844596e-2 2.257811968644e-3 3.837646128804e-2 5.018624355867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016506946865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.205986886178e-1 5.118521584785e-1 4.509462603171e-1 8.067510422043e-1 3.935292547179e-1 4.694916216166e-1 1.897551367861e-1 4.164501910007e-1 7.181127076770e-2 3.952264286860e-2 1.987077639284e-2 5.767343519553e-2 6.825446790186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982974544457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.290596106705e-1 5.497737831391e-1 3.664867609863e-1 7.108677499587e-1 3.885601615683e-1 5.441947006908e-1 2.314468553643e-1 5.443171671672e-1 6.876614295190e-2 3.929142943655e-2 6.987867826940e-3 4.681878736583e-2 5.640352733067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058649180987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.079860708187e-1 5.477113566958e-1 4.223741161568e-1 6.730096919827e-1 4.119171102493e-1 5.274398556710e-1 2.740987225090e-1 5.863457741152e-1 5.249063111394e-2 4.355995698621e-2 2.357955278476e-3 4.979704834050e-2 5.956089106947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983963252532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.135846766963e-1 5.188920592437e-1 3.761736991183e-1 8.091624051664e-1 4.244930598216e-1 4.622671672907e-1 1.932566330852e-1 4.314726457617e-1 6.325189813022e-2 6.692762719968e-2 1.749392622312e-2 2.701301113274e-2 7.997444366193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978207979849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640930671005e-1 5.416678001070e-1 4.253865559294e-1 7.540816798071e-1 3.900521367679e-1 4.686834702057e-1 1.958127775511e-1 5.190800789902e-1 6.306267359996e-2 3.533495969579e-2 8.585317409721e-3 4.756129860986e-2 6.480616407465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979230449871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775853479819e-1 5.364172495958e-1 3.739348757741e-1 7.736129518518e-1 4.286421728976e-1 5.479457147961e-1 2.023844339242e-1 4.099317568517e-1 5.947493281201e-2 5.995979000573e-2 1.089093705822e-2 2.639471942747e-2 7.205556689445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041499196194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764509225669e-1 5.300318295811e-1 4.315173101484e-1 7.648400901048e-1 4.328767571053e-1 4.919577045176e-1 1.851125706993e-1 4.949657618055e-1 7.582575042507e-2 3.819342714950e-2 7.862191342973e-3 4.851070234298e-2 6.335417840434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995791964994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967757545391e-1 5.247230365357e-1 4.277590753756e-1 8.003413110859e-1 4.121938523593e-1 4.525427515564e-1 1.717259132449e-1 5.110306389348e-1 6.208044763155e-2 3.293637794702e-2 6.763272264220e-3 3.988903119201e-2 5.703050232764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978004540036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837789335633e-1 5.313297330080e-1 4.080190501430e-1 7.532757630445e-1 4.320093655409e-1 5.175439303939e-1 1.798014858717e-1 4.382145923764e-1 5.566478339315e-2 5.958681707605e-2 8.970024178730e-3 2.888091319570e-2 8.092914825037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116117127107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658711091462e-1 5.251729363724e-1 4.187698144293e-1 7.875256356607e-1 4.088255990384e-1 4.949851203743e-1 2.346190307718e-1 4.922126104101e-1 9.950582356770e-2 4.166891091477e-2 1.282548287509e-2 6.226780549553e-2 7.186724805126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.117140950953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909585592628e-1 5.152591720189e-1 4.088685582941e-1 7.774776786887e-1 4.342203449757e-1 4.499851135013e-1 2.347516215885e-1 4.959939995940e-1 1.034896196764e-1 4.361455357262e-2 1.910206728101e-2 6.851816422497e-2 7.490149827439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993553790317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982463697234e-1 5.230573907652e-1 4.018368446449e-1 7.791134152760e-1 4.088216060414e-1 4.155545630615e-1 1.992585542620e-1 5.131734499879e-1 8.032079500078e-2 3.588152089264e-2 1.545707127743e-2 5.879439113052e-2 6.403781825373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076161103923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.072127801441e-1 5.441970954027e-1 4.309794630816e-1 7.101616866400e-1 4.115163594060e-1 5.429711994946e-1 2.713299550433e-1 5.617656056245e-1 5.558918311511e-2 4.063942962994e-2 2.568555772023e-3 4.668371856397e-2 5.054607200462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.116115157684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656501125760e-1 5.270038051520e-1 4.077630492947e-1 7.696257068178e-1 4.166568416346e-1 4.989077157355e-1 2.408963934217e-1 4.884708328088e-1 1.023225492770e-1 4.352806761090e-2 1.419281488478e-2 6.530260246909e-2 7.579466600069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970144283054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.609695021905e-1 5.383997674319e-1 3.535017695518e-1 7.672104062812e-1 4.225423431913e-1 5.581665964752e-1 2.207023628235e-1 4.139036608541e-1 5.855001787170e-2 6.430249314558e-2 1.115759155033e-2 2.891130240273e-2 7.182646928410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051206459427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.142837503479e-1 5.372719238430e-1 4.194438658058e-1 7.080557859232e-1 4.005572737999e-1 5.725967345587e-1 2.681495685522e-1 5.433475759434e-1 5.059772867860e-2 4.783121761572e-2 1.673290709346e-3 4.106236616452e-2 4.633537748523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033186958638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.241825549102e-1 5.390250698850e-1 4.018302686990e-1 7.088860217797e-1 4.150986588092e-1 5.486302174175e-1 2.443621054013e-1 5.622964701843e-1 5.004344663189e-2 4.312264342491e-2 1.559559315707e-3 4.603300877893e-2 4.811693340010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973180393146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648057719517e-1 5.374427233971e-1 3.588169581623e-1 7.701392756396e-1 4.156221888837e-1 5.413603617178e-1 2.251875802166e-1 4.115463902824e-1 6.103808715590e-2 6.871860441710e-2 1.343870395450e-2 2.745578995796e-2 7.760795740939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.136021861306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779069972926e-1 5.141246253716e-1 4.207751653839e-1 7.743226581471e-1 4.243020556161e-1 4.919231126550e-1 2.474436644906e-1 4.763202842574e-1 1.006897484311e-1 4.289856763004e-2 1.781810006279e-2 6.835837308459e-2 7.913850888345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988015158462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042742627076e-1 5.225145628900e-1 4.003047367809e-1 8.152728864699e-1 4.173475093526e-1 4.099957535484e-1 1.867964851180e-1 5.063877407062e-1 7.176430390400e-2 3.187890102339e-2 1.102409606938e-2 4.952665928015e-2 6.092726061110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996507085901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935268712613e-1 5.211874160841e-1 4.155869678651e-1 8.012971094541e-1 4.384387701079e-1 5.110096772973e-1 1.707815626737e-1 4.321177040230e-1 5.388622168602e-2 5.246967817974e-2 6.459236659799e-3 2.986495419430e-2 6.988091641474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.118133953036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818619405421e-1 5.149774021253e-1 4.217599917005e-1 7.796098897290e-1 4.284233463485e-1 4.891747909792e-1 2.341505042783e-1 4.681619618659e-1 9.794376499317e-2 4.198458447544e-2 1.590020971763e-2 6.459028553586e-2 7.959528074518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.089013751400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.609598677387e-1 5.378872011754e-1 4.155265730090e-1 7.730406235856e-1 4.030338005692e-1 5.155581580883e-1 2.292545050494e-1 4.749515316721e-1 8.821740353319e-2 4.198496546826e-2 1.188435901328e-2 6.018525385610e-2 7.652950864145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981073134375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792772292673e-1 5.299874464076e-1 4.027261853002e-1 7.896695973718e-1 4.028736332050e-1 4.530183101199e-1 1.845459712732e-1 5.310812229408e-1 6.253150097378e-2 3.453263450936e-2 6.780633487546e-3 4.646404711160e-2 5.758472240734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061687973642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.106379153545e-1 5.420902477454e-1 4.303011274032e-1 6.971467436240e-1 4.163660401112e-1 5.527959510232e-1 2.592791100789e-1 5.642498148195e-1 5.210990474088e-2 4.017491522178e-2 1.799538472842e-3 4.639945347855e-2 4.833721156823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.100058440821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619952128454e-1 5.315231822273e-1 4.242011947811e-1 7.848144909245e-1 3.949748991873e-1 4.915347737146e-1 2.313342760939e-1 4.966052949493e-1 9.531573930764e-2 4.118841564095e-2 1.190729850776e-2 6.245674969123e-2 7.220691295022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971875163232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593110763305e-1 5.394558060756e-1 3.564821836696e-1 7.635002150032e-1 4.200179601090e-1 5.480626601151e-1 2.244528166877e-1 4.164743506585e-1 5.975215238676e-2 6.625102665793e-2 1.249402377537e-2 2.903910838880e-2 7.658178337383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057845050917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.113637660440e-1 5.397985550397e-1 4.188086622181e-1 7.028305768794e-1 3.982533381525e-1 5.701603456727e-1 2.730695420157e-1 5.527591093302e-1 5.185186649793e-2 4.730263600085e-2 1.820276513113e-3 4.133934337925e-2 4.848703317323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020064794563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.201275763711e-1 5.429446081529e-1 3.985522114087e-1 7.031830581643e-1 4.048320899807e-1 5.457634638395e-1 2.468231046999e-1 5.591465143380e-1 5.322293738601e-2 4.776184983680e-2 1.967118294186e-3 4.725657876374e-2 4.848368332704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977938036630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589484904567e-1 5.445791103410e-1 3.620879141420e-1 7.662190267984e-1 4.225503185914e-1 5.685922165794e-1 2.146978601189e-1 4.160257410184e-1 5.861916164163e-2 5.819322294047e-2 9.733572552219e-3 2.912528860125e-2 6.856611284770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.126247986296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923915853052e-1 5.087537823089e-1 4.162537792850e-1 7.817374186692e-1 4.379086713433e-1 4.408450289359e-1 2.326880246339e-1 5.099883696055e-1 1.031608070130e-1 4.208245031647e-2 1.822663145687e-2 6.958169974375e-2 7.262973767959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013373066986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.353692337732e-1 5.028908511285e-1 4.053414538599e-1 8.554385197846e-1 4.130765126629e-1 3.770975873509e-1 1.833290896086e-1 4.979455696131e-1 7.768977670758e-2 3.134847362590e-2 1.542821319795e-2 5.320482038652e-2 6.521296528612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978024452788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784174416103e-1 5.340571128815e-1 4.004309006518e-1 7.562775273061e-1 4.270389886669e-1 5.173934544737e-1 1.860593335502e-1 4.405044623339e-1 5.764392391695e-2 5.891805181383e-2 9.089929028884e-3 3.137643755207e-2 8.081688900164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033686275950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.493239147202e-1 5.523323621267e-1 4.020189093254e-1 7.175226387190e-1 4.306612420101e-1 4.780160856793e-1 2.097347067326e-1 5.240118248860e-1 9.607422960756e-2 4.708793511674e-2 1.238593197381e-2 5.460090781622e-2 5.991558723600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072985565297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732355757575e-1 5.292079899574e-1 4.174114046706e-1 7.979622988622e-1 4.195300240803e-1 4.900914938566e-1 1.975724434646e-1 5.056103178357e-1 8.370921177011e-2 3.766013116848e-2 8.588264661267e-3 4.827211292194e-2 6.413429629026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983321303616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828770287578e-1 5.317437271569e-1 4.165817976333e-1 7.764200465739e-1 3.997450456137e-1 4.569139308374e-1 1.824070611459e-1 5.292111743978e-1 6.356431998512e-2 3.685143203659e-2 6.809002942821e-3 4.299361308578e-2 5.720312344920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056522041595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.164724407619e-1 5.414676262078e-1 4.282825483116e-1 7.023414670231e-1 4.191904606134e-1 5.501480155031e-1 2.494321662650e-1 5.647456303688e-1 5.159182747547e-2 3.556335420095e-2 2.053888231545e-3 4.483429083304e-2 5.039832579936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045434423800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824564005868e-1 5.284362736740e-1 4.300416263534e-1 7.801865470818e-1 4.444538833622e-1 4.847566300635e-1 1.780781628742e-1 5.030582333477e-1 7.187937577847e-2 3.480775537877e-2 6.759767437977e-3 4.376614181929e-2 5.675362604215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980041085359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871871287218e-1 5.323025886029e-1 3.956356959990e-1 7.650622609150e-1 4.418402800041e-1 5.538487141110e-1 1.784604997336e-1 4.305139107655e-1 5.342361682377e-2 4.797101645650e-2 6.987318545605e-3 2.680604380651e-2 6.000201087364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010305925028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.226876135544e-1 5.412525839839e-1 4.185140269680e-1 7.130897900638e-1 3.954297424163e-1 5.661531415637e-1 2.331446388412e-1 5.426424501295e-1 5.076782958779e-2 4.052771746625e-2 1.418140358238e-3 3.764288989995e-2 4.703536019509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018646333694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.292419000369e-1 5.406382111830e-1 4.079272019240e-1 7.023510081390e-1 4.246184330935e-1 5.522052721306e-1 2.231823932578e-1 5.531376548918e-1 4.934113240859e-2 4.617845650740e-2 1.439184143379e-3 3.964171886454e-2 4.874376711343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078786156562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.175337509400e-1 5.388355401665e-1 4.416664398206e-1 7.091422731404e-1 4.160256240288e-1 5.483791648921e-1 2.596891545573e-1 5.601272276390e-1 5.278801792302e-2 4.053646120112e-2 2.572238262963e-3 4.096474209022e-2 5.052552189984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019236140819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.334070050637e-1 5.299129383020e-1 4.194887862469e-1 7.508642793800e-1 4.092587644135e-1 5.472982591492e-1 2.261074422824e-1 5.260580436525e-1 4.972934769048e-2 4.231950235084e-2 2.108108060790e-3 3.820734941606e-2 4.447631481080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968600986328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.510620344826e-1 5.445304797561e-1 3.946793572183e-1 7.298891437772e-1 4.340046715193e-1 5.631043866492e-1 2.012436080043e-1 4.650592865310e-1 5.170505394467e-2 5.090659459536e-2 6.758627496831e-3 3.090059912061e-2 4.475714323243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955065185709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.173678657047e-1 5.882904463408e-1 3.918039986801e-1 6.302543879692e-1 4.142870494519e-1 5.085120170291e-1 2.221120600313e-1 5.351261754809e-1 5.952349320823e-2 4.981953676353e-2 3.005049740846e-2 5.226972082500e-2 5.564793681563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953373258695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813175994516e-1 5.385175060478e-1 4.202359926863e-1 7.314448875801e-1 4.304387300077e-1 5.090582660528e-1 1.687698896589e-1 4.693829271551e-1 4.859775051870e-2 5.845170342399e-2 8.625121613939e-3 2.959669147261e-2 5.893619302540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939981935807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.602115366370e-1 5.543092443613e-1 4.301977234850e-1 6.991340693534e-1 4.178106689575e-1 4.630836245881e-1 1.797838916567e-1 5.238576797657e-1 5.664397833231e-2 3.959490875539e-2 1.081615843696e-2 5.063267221224e-2 5.390577926489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976269023736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804017816963e-1 5.426339071293e-1 4.337569327586e-1 7.032223886146e-1 4.077887187838e-1 4.869638607890e-1 1.884534616798e-1 5.034988204638e-1 6.895715723260e-2 3.658208042117e-2 1.625040507721e-2 5.072266116337e-2 5.703684792681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963718561273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734189529617e-1 5.482334241033e-1 4.118118481993e-1 7.338481725673e-1 4.749216042777e-1 5.190324277994e-1 1.775589846378e-1 4.135128018823e-1 5.214980357080e-2 6.460935331715e-2 1.311068558820e-2 2.526317644416e-2 5.624732592449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020465416911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340062885390e-1 5.331871448282e-1 4.038792394239e-1 7.398547508396e-1 4.232704442295e-1 5.361624961802e-1 2.237118375746e-1 5.470338105281e-1 4.750854703182e-2 3.895574085941e-2 1.824865162016e-3 4.177542587008e-2 4.929482584455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976015565970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933864451925e-1 5.298513918394e-1 4.473477938425e-1 7.719573655668e-1 4.349010360981e-1 4.493141452229e-1 1.653081189105e-1 4.912178674186e-1 5.216458407836e-2 3.357650059759e-2 8.202165094263e-3 4.581036523290e-2 5.297778687572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992214230062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749158789069e-1 5.397980197839e-1 4.500069055080e-1 7.407450214645e-1 4.458847455190e-1 4.674034790677e-1 1.668969797514e-1 4.889874246460e-1 5.929062859648e-2 3.420985570416e-2 1.071781539393e-2 5.830427136105e-2 5.505320435879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026239988606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708230827545e-1 5.286186930090e-1 4.243735526953e-1 7.628656852167e-1 4.420069064220e-1 4.984534795885e-1 1.864989884795e-1 5.202587138152e-1 5.420234532250e-2 3.720127253310e-2 5.778118287256e-3 4.383491029135e-2 5.132424019144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061929684427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.169403991090e-1 5.424838784550e-1 4.374758839571e-1 6.959570890659e-1 4.132827313577e-1 5.529331437083e-1 2.484105841005e-1 5.639906348636e-1 5.289358413083e-2 4.235146478746e-2 2.101173839321e-3 4.199579696415e-2 5.111332008769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015163482300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.309551687873e-1 5.322281395964e-1 4.134567247896e-1 7.551284549379e-1 4.099605701562e-1 5.543555788714e-1 2.220341329011e-1 5.248607457905e-1 5.091838755614e-2 3.799879554120e-2 1.597524293756e-3 3.672973863715e-2 4.493952044178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965621026817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686757646467e-1 5.354663109891e-1 3.970062349884e-1 7.226011427506e-1 4.421301954885e-1 5.603833383520e-1 1.826807241977e-1 4.723585475026e-1 5.000797293827e-2 4.917242797991e-2 4.020868887617e-3 3.447929812721e-2 4.663819996814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016300641238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.488755452031e-1 5.413470276541e-1 4.208091719088e-1 7.435595390938e-1 4.353833129400e-1 4.907920924236e-1 1.970859872752e-1 5.340682920503e-1 5.382532740466e-2 4.298971475525e-2 8.407865785519e-3 4.732644181195e-2 5.183032293129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962197353450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807739391023e-1 5.393573743632e-1 4.219215647429e-1 7.401995138438e-1 4.398134706141e-1 5.135536089818e-1 1.665633304496e-1 4.603281516998e-1 4.957305888662e-2 5.487264953297e-2 8.489006901226e-3 2.961067191314e-2 5.714101241833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947976570218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769038611467e-1 5.417879425881e-1 4.253003273502e-1 7.343748124308e-1 4.114304293710e-1 4.809588803694e-1 1.685377952256e-1 5.135000200562e-1 5.470871323843e-2 3.625566687297e-2 7.060374382313e-3 4.570386310340e-2 5.145388408323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015896025468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708881018835e-1 5.314855333458e-1 4.386439805271e-1 7.716113084797e-1 4.414197556793e-1 4.749892840280e-1 1.778303281116e-1 5.001956636931e-1 5.734801443965e-2 3.340204798422e-2 8.274272959880e-3 5.630294808910e-2 5.350478624732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949367322379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692809902340e-1 5.527877210974e-1 4.020501546124e-1 7.102816827161e-1 4.678109285292e-1 5.252779981878e-1 1.752601810378e-1 4.362423451253e-1 5.085920281480e-2 6.178785196831e-2 1.241732959010e-2 2.960067425587e-2 5.571026221006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028232987940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.311714903601e-1 5.310292933186e-1 4.002503355639e-1 7.538161372954e-1 4.144793215740e-1 5.358593570728e-1 2.364867362075e-1 5.468362389299e-1 4.893697729990e-2 3.981406878933e-2 1.707328859990e-3 3.898224857393e-2 4.886345409464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942309993884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801680703601e-1 5.483021502090e-1 4.315833169957e-1 7.177425268578e-1 4.231118061130e-1 4.406734547012e-1 1.749056894524e-1 5.118604542443e-1 5.531793269743e-2 3.948245436286e-2 1.355303734480e-2 5.088191485516e-2 5.472718569061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996863173487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626167071545e-1 5.456142072866e-1 4.395977481060e-1 7.224379762841e-1 4.250985115459e-1 4.632988911212e-1 1.930990940721e-1 5.072894751027e-1 6.411152080016e-2 3.991902934240e-2 1.690295226741e-2 6.020732985848e-2 5.666973054499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995591523019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.443764466077e-1 5.554423461148e-1 4.117954847645e-1 7.099119947774e-1 4.187384496035e-1 4.923033315086e-1 2.053998282785e-1 5.427427171670e-1 5.748043291407e-2 4.558129101734e-2 1.126309232379e-2 4.669093903155e-2 5.386516891001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075988262686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.152525223985e-1 5.428289856031e-1 4.492148815811e-1 7.047911584950e-1 4.124497886916e-1 5.415611032061e-1 2.599463264476e-1 5.597016321390e-1 5.520642108820e-2 4.026187004477e-2 2.802288521793e-3 4.020758875269e-2 5.176369571670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017354751340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.275928969000e-1 5.352433124132e-1 4.152810147393e-1 7.407043070468e-1 4.125531757362e-1 5.566362838461e-1 2.257950644253e-1 5.265351189043e-1 5.080767835819e-2 4.115448586271e-2 1.793790478258e-3 3.871020751425e-2 4.454741511545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969255057316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656810576640e-1 5.348023100288e-1 3.950294483504e-1 7.255988017224e-1 4.467517862681e-1 5.593646577480e-1 1.849146054075e-1 4.695409633280e-1 4.949434734506e-2 5.010850141836e-2 4.379741545529e-3 3.727810983958e-2 4.631072665087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047361475034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755024509789e-1 5.178429783529e-1 4.307756922405e-1 7.999437358421e-1 4.390797108043e-1 4.945322257057e-1 1.913237288684e-1 5.126434878884e-1 5.288692577211e-2 3.550128287024e-2 5.565550992982e-3 4.201377444981e-2 4.974993026762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947155974730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785830401483e-1 5.449923110281e-1 4.181620800449e-1 7.130243229310e-1 4.422040555713e-1 5.136717577279e-1 1.631792427206e-1 4.670343800305e-1 4.971565719600e-2 5.624735222557e-2 1.039081359624e-2 2.876270665577e-2 6.118825485356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924864819538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654135098615e-1 5.572554470689e-1 4.152657958734e-1 6.943890907990e-1 4.078014449895e-1 4.797499018477e-1 1.821134241500e-1 5.097346782975e-1 5.937056132363e-2 3.545843677995e-2 1.275542904703e-2 5.259308343769e-2 5.296401606270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981951089797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635519393217e-1 5.494881196521e-1 4.367489993374e-1 7.243146073358e-1 4.509486081265e-1 4.611310325080e-1 1.733761533069e-1 4.949210728464e-1 5.979570552683e-2 3.821135451783e-2 1.326693995879e-2 6.014377080404e-2 5.605278655460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959808009827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842945312216e-1 5.418268485189e-1 4.173524722750e-1 7.250341193148e-1 4.736886932138e-1 5.130891098932e-1 1.713374273767e-1 4.287152322837e-1 5.204811351057e-2 5.961107252250e-2 1.158712539023e-2 2.571405098955e-2 5.550921331691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030416154524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.377362515387e-1 5.286410081418e-1 4.034250718824e-1 7.686493291740e-1 4.278264050001e-1 5.371668189425e-1 2.202098681449e-1 5.348543302010e-1 4.782953860818e-2 3.658088738380e-2 1.742609543587e-3 3.738541969526e-2 4.836861626744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962379323993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880195898971e-1 5.385383263682e-1 4.511467083638e-1 7.353372566042e-1 4.295362200185e-1 4.563184599868e-1 1.624737864958e-1 5.004728509377e-1 5.498068721676e-2 3.395385678106e-2 9.210238587056e-3 4.946702164069e-2 5.292432109489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981527831582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827853172500e-1 5.360906681462e-1 4.558443962316e-1 7.429020446810e-1 4.503391786224e-1 4.600485983780e-1 1.616136347712e-1 4.852852186219e-1 5.664181885139e-2 3.369646099176e-2 9.412273768303e-3 5.224476690970e-2 5.462345435911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036110289277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692503305103e-1 5.234272354368e-1 4.234128461176e-1 7.587996464033e-1 4.486515131319e-1 5.125295248010e-1 1.976250832648e-1 5.179070983065e-1 5.068933469357e-2 3.703268294660e-2 5.059014554461e-3 4.167393924000e-2 5.005203986983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927710344815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.475964311269e-1 5.852206070468e-1 4.526295234150e-1 6.503340837077e-1 4.411553648374e-1 4.415538507638e-1 1.760116244390e-1 5.078090607545e-1 5.055324887531e-2 4.091341038528e-2 2.758762439111e-2 5.374838925152e-2 5.259712582105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963786470865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661098255007e-1 5.480164738401e-1 4.366075441865e-1 7.200322094710e-1 4.479453482859e-1 5.212832182976e-1 1.737855815085e-1 4.624055771624e-1 5.088240428694e-2 5.027809482333e-2 9.438899826997e-3 3.018026097790e-2 4.682103269697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034475607938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.605773842301e-1 5.190170468453e-1 4.499219489116e-1 7.796064855998e-1 4.188068771329e-1 5.174248265934e-1 1.971173401796e-1 5.219272415548e-1 4.887480906353e-2 3.554321987603e-2 2.593229379623e-3 3.503003382601e-2 4.803516474491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998841984639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.514972772407e-1 5.262722160253e-1 4.308742400984e-1 7.577132004262e-1 4.155060540511e-1 5.178449710832e-1 1.970606532379e-1 5.292745355493e-1 4.640245637920e-2 3.999635201911e-2 1.823531665897e-3 3.785191064189e-2 4.672458622071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050813028952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.372300831694e-1 5.265958040486e-1 4.397459918402e-1 7.497637440407e-1 4.219631725021e-1 5.368594541508e-1 2.296271114173e-1 5.293254868959e-1 4.869871297439e-2 3.898676210655e-2 2.304685023471e-3 4.228401179897e-2 4.742800898418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021047285076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569078309333e-1 5.196265871465e-1 4.315725365691e-1 7.676278315631e-1 4.317341054365e-1 5.210792885263e-1 2.081514899504e-1 5.118996588555e-1 4.969675611905e-2 3.936537833588e-2 2.806243233554e-3 3.463873986724e-2 4.594083853935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001505036079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.511721769604e-1 5.278090462877e-1 4.315887623907e-1 7.583574759577e-1 4.173621124457e-1 5.211630033986e-1 1.920508517092e-1 5.279083980375e-1 4.818744660744e-2 4.143577444886e-2 1.626543839526e-3 3.678124133091e-2 4.606220266508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042148695854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.435610950893e-1 5.319461601395e-1 4.473568863040e-1 7.415269092344e-1 4.033480492352e-1 5.224320169425e-1 2.201867598849e-1 5.496908830550e-1 4.965935876757e-2 3.924599432504e-2 2.293774297123e-3 3.800152930977e-2 5.289927926967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943582274702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617395468728e-1 5.561285436587e-1 4.533930397397e-1 7.019691229284e-1 4.173492429388e-1 4.809385498900e-1 1.753896845720e-1 4.958772286297e-1 5.183004220249e-2 3.444031190446e-2 1.068735566470e-2 5.337556072675e-2 5.046404497388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028521369326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.494559305593e-1 5.203869264768e-1 4.139045133547e-1 7.741047881891e-1 4.332727402161e-1 5.286855666047e-1 2.136357422657e-1 5.242639289190e-1 4.909567444884e-2 3.500540947112e-2 2.249185134426e-3 3.703518685463e-2 4.742577683185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983180693469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.584973388391e-1 5.279878271139e-1 4.191531305713e-1 7.433470583279e-1 4.129482001767e-1 5.267318076357e-1 1.883509850149e-1 5.319645429233e-1 4.681178782239e-2 4.049622586638e-2 1.756003238133e-3 3.739575091262e-2 4.774003502713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993049411225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.555808772171e-1 5.273849665368e-1 4.258823801765e-1 7.528044890695e-1 4.102226763253e-1 5.175095837772e-1 1.922854800395e-1 5.381630916932e-1 4.576202933045e-2 3.663258332909e-2 1.776806573509e-3 4.014130930343e-2 4.890313785382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921947571984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653976571006e-1 5.680487947928e-1 4.566705648252e-1 6.751729564981e-1 4.174875777676e-1 4.876469624553e-1 1.712868260119e-1 4.606149615426e-1 5.568696309490e-2 3.677253876308e-2 2.044199223572e-2 5.608216210335e-2 5.063761479256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938580491346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767284946785e-1 5.675486131043e-1 4.488253897531e-1 6.792609396369e-1 4.885403562133e-1 4.711707577248e-1 1.576814476990e-1 4.326717851237e-1 5.093226917114e-2 6.292189087986e-2 2.218355717270e-2 2.850329175106e-2 5.161169843730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041029368503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601901044956e-1 5.182752272629e-1 4.581211197705e-1 7.835207563633e-1 4.180114660092e-1 4.918605625087e-1 2.042090960371e-1 5.365789949925e-1 4.628809972738e-2 2.764189357789e-2 3.266524134308e-3 4.152452668135e-2 5.154099694242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997183459072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.469256629085e-1 5.290584996035e-1 4.292259972787e-1 7.519678153922e-1 4.104316709987e-1 5.141541480635e-1 2.010366542207e-1 5.398478332551e-1 4.588877064432e-2 3.766482501658e-2 1.747272238864e-3 4.112668324992e-2 4.810762620189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037186559391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.394546617561e-1 5.274241507000e-1 4.311073988896e-1 7.462170328126e-1 4.200406935372e-1 5.403728012836e-1 2.233689459542e-1 5.295523848450e-1 4.948868678655e-2 3.810222821798e-2 1.976927091677e-3 4.198953340191e-2 4.809111411425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015531862870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.496130451007e-1 5.250818576828e-1 4.108423848072e-1 7.584085655754e-1 4.421046932771e-1 5.404468885130e-1 2.086040406825e-1 5.080085473286e-1 5.070037972593e-2 3.904808494766e-2 2.324882885510e-3 3.379836460184e-2 4.655012774168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001074069404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.475577405236e-1 5.298162136047e-1 4.332867306479e-1 7.471513144836e-1 4.186306334420e-1 5.236090461155e-1 1.974957534229e-1 5.297768081116e-1 4.775271577867e-2 3.935981928659e-2 1.734628538147e-3 3.867197782703e-2 4.623068762240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043504993699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.424763136052e-1 5.311921300329e-1 4.431361971719e-1 7.449300252517e-1 4.041687689737e-1 5.231437651413e-1 2.238812598020e-1 5.481772347064e-1 4.982503965859e-2 4.096403254989e-2 2.182270764011e-3 3.702343579016e-2 5.240452025113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930607867155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620382881792e-1 5.695719686070e-1 4.566387104404e-1 6.786672288125e-1 4.295850125417e-1 4.730496678000e-1 1.752518901802e-1 4.618690590536e-1 5.399546216349e-2 3.793838160602e-2 2.386406399983e-2 5.702451260789e-2 5.111362116307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024568744451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.540714656910e-1 5.206695268667e-1 4.182468585047e-1 7.671655838811e-1 4.390213025359e-1 5.314443679707e-1 2.110150508195e-1 5.104408901011e-1 5.127756534047e-2 3.788690389622e-2 2.596930585510e-3 3.414884534301e-2 4.658345291527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988206845915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.556629384968e-1 5.280710960661e-1 4.224991982333e-1 7.460741633609e-1 4.118838920435e-1 5.278426982023e-1 1.922526418986e-1 5.300043539587e-1 4.736556885395e-2 4.016422086232e-2 1.762558243555e-3 3.723185897705e-2 4.739165671764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999284399379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.558174816549e-1 5.270261254753e-1 4.316524092392e-1 7.528782426805e-1 4.170968844379e-1 5.143558117641e-1 1.920055891928e-1 5.355161848206e-1 4.634731206529e-2 3.684351642769e-2 1.783076813304e-3 4.031317237842e-2 4.764859242864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953079705230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625968032729e-1 5.500129026294e-1 4.491470407797e-1 7.134328235359e-1 4.155140718652e-1 4.830004073435e-1 1.754556317466e-1 5.112928778084e-1 5.045188480026e-2 3.725923063927e-2 7.775621783177e-3 4.750974868348e-2 4.963066034242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941516488762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707127611600e-1 5.662157806998e-1 4.446761191502e-1 6.821935725125e-1 4.671264793526e-1 4.838439301496e-1 1.623723648064e-1 4.466353334910e-1 5.097285724326e-2 6.444285432390e-2 1.932314569813e-2 3.004267237976e-2 5.295861779477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043884453568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633819758325e-1 5.135768439127e-1 4.531978073724e-1 8.027315761949e-1 4.196905349557e-1 4.935767067097e-1 2.019862656017e-1 5.290207170565e-1 4.640125495219e-2 2.936225910152e-2 2.752807765356e-3 3.806128709647e-2 5.014441701634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999234340266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.443349545163e-1 5.320732328064e-1 4.297055410665e-1 7.410422094612e-1 4.179102748348e-1 5.187655377465e-1 2.005401788881e-1 5.359685972973e-1 4.575570580120e-2 3.924367665078e-2 1.768243749223e-3 4.334581935875e-2 4.878036808844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043137099923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.413319389142e-1 5.262173091926e-1 4.441185856427e-1 7.628663345632e-1 4.164471988494e-1 5.348876126454e-1 2.182052219641e-1 5.268041071737e-1 5.046790254403e-2 3.409901665372e-2 2.135244381167e-3 3.817991003888e-2 4.737671736013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016830964568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.426750668300e-1 5.286866973925e-1 4.112846951166e-1 7.481321845479e-1 4.348687547018e-1 5.337115026306e-1 2.113016355570e-1 5.313539937906e-1 4.768326745675e-2 3.776072859624e-2 1.996617082309e-3 3.906297061721e-2 4.831285024862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011043912474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.434202259221e-1 5.285665827614e-1 4.375663555961e-1 7.568358457231e-1 4.116911806308e-1 5.185823852042e-1 2.047181380028e-1 5.376738838503e-1 4.706409834628e-2 3.812973996571e-2 1.774689184705e-3 3.776122760565e-2 4.725955968045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024020237589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.441457187535e-1 5.356253557409e-1 4.602092514264e-1 7.359472556172e-1 3.997448199515e-1 4.800683013158e-1 2.155209942922e-1 5.636778425899e-1 4.716631814417e-2 3.718698793841e-2 2.724346800657e-3 4.581206293011e-2 5.619098208829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987142341672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807298768778e-1 5.243064862842e-1 4.389837016959e-1 7.564691360409e-1 4.238426263687e-1 4.890067268277e-1 1.785449522040e-1 5.195175286582e-1 4.776803904488e-2 3.650567710206e-2 4.012931596842e-3 3.941325971625e-2 4.804139925426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998937981175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.506307944365e-1 5.287250782089e-1 4.176861621222e-1 7.454785404366e-1 4.244955695868e-1 5.252328512395e-1 1.939523344438e-1 5.372267897457e-1 4.796163275497e-2 3.621399989113e-2 1.718613167948e-3 4.122151691566e-2 4.839409822518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997419859003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.615708461228e-1 5.226327198239e-1 4.166009549345e-1 7.758258731997e-1 4.055348981615e-1 5.235203247066e-1 1.927349515171e-1 5.294393663163e-1 4.684312648690e-2 3.591783309348e-2 1.822351005813e-3 3.613338635119e-2 4.884322728340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991985108356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592605668090e-1 5.256721901341e-1 4.197316095292e-1 7.591732397765e-1 4.146577401919e-1 5.161011937942e-1 1.892014596865e-1 5.374971151624e-1 4.491924912018e-2 3.474039533419e-2 1.786363038592e-3 4.030083907227e-2 4.894314670688e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.154891984711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.540410447699e0 2.244539983597e-1 1.360155585650e0 1.627982888739e0 1.473391351185e0 1.460709004217e-2 -1.246859343133e-1 -1.443422468723e-2 1.051414062614e-2 1.389631795802e-2 7.001388766613e-3 1.200562892183e-2 9.593305764660e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.164211558511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.571996036660e0 2.027548838841e-1 1.331804642894e0 1.830509387332e0 1.315409425476e0 1.071595460393e-2 -1.823865281326e-1 2.366140132727e-2 1.360858293975e-2 1.313342828091e-2 7.066373684215e-3 1.381463621590e-2 1.212333334545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.150934975887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.563083104909e0 2.103185569868e-1 1.315437232149e0 1.792975202259e0 1.338310955190e0 1.720197210406e-2 -1.692942316007e-1 2.295666005408e-2 1.364918073610e-2 1.345925320087e-2 7.181917863828e-3 1.356138646645e-2 1.209378556827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.066244869942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.532847419854e0 2.336019961663e-1 1.187889465339e0 1.992537418077e0 1.036226701201e0 8.030853247126e-2 -1.738218133749e-1 1.004562342259e-1 1.893127950999e-2 1.331459784291e-2 1.060743936995e-2 1.358952978450e-2 1.975606947499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.077863665637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.535840284041e0 2.301313175485e-1 1.179220670168e0 1.984425092171e0 1.092059951743e0 7.424014692713e-2 -1.795761468238e-1 8.683984516773e-2 1.840038280170e-2 1.332593470744e-2 1.007896607254e-2 1.375544852757e-2 1.912177258574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.103032710615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.564558889361e0 2.107669951903e-1 1.119062539151e0 2.032876324892e0 1.157246473640e0 7.182592249140e-2 -1.999208975466e-1 7.483533212968e-2 1.798144724816e-2 1.322098770380e-2 9.433880470265e-3 1.337122158835e-2 1.777359429652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.707403982955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195859993732e0 4.454900472606e-1 7.641796107594e-1 1.699145964606e0 6.952387079731e-1 3.635473428461e-1 3.543392763750e-2 3.703718453848e-1 3.900397647693e-2 1.997143096847e-2 1.675385838785e-2 2.131253630223e-2 4.109474061981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.668104901455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170416402101e0 4.693359088225e-1 7.603304108662e-1 1.676785613993e0 6.094302631990e-1 3.471068841982e-1 5.611653086111e-2 4.354850234165e-1 4.181729179608e-2 2.085400371478e-2 1.708077083567e-2 2.200939168146e-2 4.133640597084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.682676452820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173228629677e0 4.610557613305e-1 7.641158916051e-1 1.670618961937e0 6.512618014284e-1 3.863142409616e-1 5.303119478481e-2 3.815672647886e-1 3.959681457555e-2 1.985178617884e-2 1.665278151719e-2 2.219996846336e-2 4.318135557157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.665859634080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206176674989e0 4.537466529978e-1 7.256055795916e-1 1.699559722791e0 5.942127920852e-1 3.588693375628e-1 4.832549992350e-2 4.361785901403e-1 4.170690033268e-2 2.097501002628e-2 1.680900190031e-2 2.240755350845e-2 4.128631823108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.660094714185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185499435126e0 4.646942517498e-1 7.287635553283e-1 1.682727657176e0 5.966319240590e-1 3.589252477241e-1 5.698273955855e-2 4.410790288411e-1 4.215975987101e-2 2.115341719607e-2 1.668511368323e-2 2.287013641551e-2 4.192244745587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.804736413817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.252404970775e0 3.965165643353e-1 8.515333432178e-1 1.747677847615e0 8.408201138578e-1 2.867280608660e-1 -1.415160436137e-2 3.208755723417e-1 3.553706643429e-2 1.823998297383e-2 1.641894152014e-2 1.716095691364e-2 3.497459732670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.686521866195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.054326485986e0 4.887193257831e-1 9.496033099621e-1 1.569386231520e0 6.942056133819e-1 2.958804090784e-1 5.289571499099e-2 4.560111137729e-1 3.336799735048e-2 1.796340227421e-2 1.743412487462e-2 1.751927573425e-2 3.920886148582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.715501347806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.120551784158e0 4.685321762960e-1 8.964714245076e-1 1.645712479909e0 7.034775136336e-1 2.885886905658e-1 3.505887871475e-2 4.265079582993e-1 3.724229146981e-2 1.899595893219e-2 1.734660873939e-2 1.863678089289e-2 3.837880168791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.699863714581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204922514578e0 4.503547297397e-1 8.129522681889e-1 1.708888106338e0 6.140357127777e-1 3.218839714117e-1 4.035023741764e-2 4.080857501757e-1 4.037313522093e-2 2.058742278088e-2 1.708894681556e-2 2.104901169401e-2 3.929190744159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.742351843751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.256683246602e0 4.172331323762e-1 7.962128664853e-1 1.748858152637e0 6.950873102620e-1 3.148382896734e-1 2.057549762280e-2 3.590296653593e-1 3.791748574784e-2 2.006637436208e-2 1.680252040285e-2 2.043513958059e-2 3.861216264025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.741292221311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.277352795586e0 4.103560012081e-1 7.667589491163e-1 1.743811680320e0 7.054647056225e-1 3.146589699182e-1 2.247580060913e-2 3.661481133484e-1 3.981510633219e-2 1.967464605079e-2 1.632294868179e-2 2.027812342404e-2 3.817438109335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.755849905908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196497305681e0 4.284512671370e-1 8.276342507447e-1 1.710782015157e0 7.757086230367e-1 3.051412312953e-1 1.401075330391e-2 3.690789978460e-1 3.781057000772e-2 1.950198533389e-2 1.656926397553e-2 1.813315273427e-2 3.653048965530e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.034664724833e-1" y3="-1.013346487330e-1" z3="-3.027680316421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.272828117474e0" y3="5.076243256127e-1" z3="-3.706781716461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.652096976376e-1" y3="1.982446012767e0" z3="1.036627911857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.669734829367e-2" y3="2.825427414900e0" z3="6.848149302647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.557604178073e0" y3="-1.973411800943e-1" z3="1.042995953955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.033915049937e0" y3="6.560783478402e-1" z3="1.173608964799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209432569372e0" y3="2.183070452687e0" z3="7.552794635922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476511651815e0" y3="3.013621857982e0" z3="4.227805818503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.970421470621e0" y3="-6.127021404245e-2" z3="-8.783000395942e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.864134890352e0" y3="6.130914630660e-1" z3="6.298806667580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697254542192e0" y3="2.088875232530e0" z3="1.709684820789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.761690398686e0" y3="2.984883010234e0" z3="8.866085932236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.293118874741e0" y3="-7.811390803719e-2" z3="-1.949818820449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113262466192e0" y3="5.471219019596e-1" z3="-4.076814682791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.306721478827e0" y3="1.946053739066e0" z3="1.188693469642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459215357928e0" y3="2.836491635867e0" z3="7.496086924415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.918103528666e0" y3="-1.986896432624e-1" z3="1.027902944501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.392771237793e0" y3="6.596199159384e-1" z3="1.006730287610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.561701674113e0" y3="2.173058927161e0" z3="6.074794109484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836564249252e0" y3="3.010882427135e0" z3="3.899274938273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235654094585e1" y3="-5.718861143735e-2" z3="-1.021137086670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.123585817532e1" y3="6.104106647472e-1" z3="7.350179559143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106845173027e1" y3="2.129014572960e0" z3="2.852235024423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217086584581e1" y3="2.857728752158e0" z3="8.121806529466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465629839613e1" y3="-9.041637025129e-2" z3="-3.176208245006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350579318935e1" y3="6.166145234303e-1" z3="-3.031990814428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353007298884e1" y3="1.920388687828e0" z3="1.041485277709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479658236171e1" y3="2.841901243515e0" z3="6.571419640286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.738710755915e1" y3="-1.694773786427e-1" z3="1.125340655770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.573405063711e1" y3="7.510841318761e-1" z3="1.070968672943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592416748989e1" y3="2.196264266777e0" z3="6.629319712446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719447105718e1" y3="3.001034653800e0" z3="3.988881839024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972182520517e1" y3="-6.383460248714e-2" z3="-8.677047725769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863191142169e1" y3="6.089393069378e-1" z3="7.550296789358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841328843307e1" y3="2.048422190983e0" z3="8.750840497514e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947047069339e1" y3="3.080039380850e0" z3="8.778825458917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.092082722336e-1" y3="4.347146186819e0" z3="3.129061055416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230963977961e0" y3="5.064374491019e0" z3="3.071001910253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.160014100384e0" y3="6.377930036004e0" z3="-9.172293859089e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.409165441149e-3" y3="7.018897120381e0" z3="-1.995305379446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.437081152811e0" y3="4.296465878331e0" z3="-5.282048958949e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257241181264e0" y3="4.982438639063e0" z3="-1.309490371674e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166000593100e0" y3="6.338127029915e0" z3="-6.272424676974e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.286091977037e0" y3="6.972830183836e0" z3="6.085595313253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.771935490996e0" y3="4.400204048353e0" z3="6.940858796157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.604551278874e0" y3="4.929608664681e0" z3="-2.048708669847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.655110210601e0" y3="6.211895094278e0" z3="6.591072185184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.076664482930e0" y3="6.974137677822e0" z3="7.513785793348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.495079282945e0" y3="4.359981721642e0" z3="3.909660723380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129967976881e0" y3="5.071440916442e0" z3="3.420319970337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214247981984e0" y3="6.376827326881e0" z3="-1.033744438848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371346043365e0" y3="7.022133238116e0" z3="-2.142693028863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808353855976e0" y3="4.297051334143e0" z3="-5.845716365421e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631255374278e0" y3="4.981387449217e0" z3="-4.605347291361e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.518195143367e0" y3="6.331016329250e0" z3="-1.590110506752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.664599013691e0" y3="6.940097060660e0" z3="7.684825215870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214565964408e1" y3="4.381062234218e0" z3="5.871595456651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.097606213002e1" y3="4.921443902806e0" z3="-1.498827787022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108670626436e1" y3="6.213054226256e0" z3="6.153581518192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240840822381e1" y3="6.982724188986e0" z3="4.455263429825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488269275754e1" y3="4.377241943687e0" z3="5.379248310090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349542897497e1" y3="5.106871976494e0" z3="4.776248859227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357206766894e1" y3="6.411573501306e0" z3="-8.273858001593e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474300517522e1" y3="7.026502075380e0" z3="-9.571842942349e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717768665957e1" y3="4.278845426572e0" z3="-5.081877414287e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601933232699e1" y3="4.980839658070e0" z3="-9.141370868237e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587333703357e1" y3="6.300300088101e0" z3="-3.970173414387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697569491159e1" y3="7.107093323713e0" z3="1.199964412915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.949695752874e1" y3="4.403785468375e0" z3="7.724437815550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.832204954628e1" y3="4.897643575818e0" z3="-4.027910333844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856722724116e1" y3="6.227915616624e0" z3="1.137889427368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.984189163983e1" y3="7.022606770977e0" z3="8.783549515623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.146239509838e-2" y3="8.295461891835e0" z3="7.195500879348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.294867328639e0" y3="9.210175509835e0" z3="4.538295039743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.383980926466e0" y3="1.072230003952e1" z3="4.610420595619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.027896100223e-2" y3="1.151433780444e1" z3="6.896378669791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.441310553244e0" y3="8.511908360943e0" z3="3.045680698425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263833807245e0" y3="9.143815788797e0" z3="8.145737609837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352581220810e0" y3="1.078875917684e1" z3="9.483822764281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.550590989621e0" y3="1.132978130219e1" z3="-4.419599310999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950369956512e0" y3="8.530485686573e0" z3="4.483887986573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677473692757e0" y3="9.423009899803e0" z3="5.883253678718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690634325395e0" y3="1.068378570397e1" z3="-1.539320874488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.838753690511e0" y3="1.138545552473e1" z3="-1.679303165825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400727512814e0" y3="8.297375017176e0" z3="7.407824986613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.083536837512e0" y3="9.193154756406e0" z3="7.131673773481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.978727284915e0" y3="1.079151024794e1" z3="7.887302877484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407346468181e0" y3="1.151180009456e1" z3="5.881353756075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.755986754273e0" y3="8.539327677497e0" z3="6.884573289838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641588256306e0" y3="9.233673990752e0" z3="3.376972088649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.724264383689e0" y3="1.074619458297e1" z3="3.935424808824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881210069548e0" y3="1.131269900142e1" z3="-1.290223971925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230379626977e1" y3="8.515248920841e0" z3="2.695877023299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108336768490e1" y3="9.429774512218e0" z3="6.767022433137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105029243480e1" y3="1.069433394034e1" z3="-2.100944974816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216031927242e1" y3="1.140468318494e1" z3="-3.065175624011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477918159557e1" y3="8.286855690743e0" z3="6.990135233959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349747996841e1" y3="9.107827165171e0" z3="7.044968439060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337288947538e1" y3="1.082046195344e1" z3="1.037374031855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480291193505e1" y3="1.153069549069e1" z3="7.711795579582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714220257380e1" y3="8.595410016863e0" z3="8.912955204369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596743205966e1" y3="9.220560861598e0" z3="2.038566768248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.609633554347e1" y3="1.072582904656e1" z3="3.521630887204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725160994868e1" y3="1.130676506662e1" z3="-1.909880008872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968431255037e1" y3="8.522992039467e0" z3="3.591723713809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843256246864e1" y3="9.378437067904e0" z3="4.357284709353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843403257612e1" y3="1.067508425985e1" z3="-8.087310093119e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959792499322e1" y3="1.137546718785e1" z3="-9.110890591109e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.197082079621e-2" y3="1.280766032717e1" z3="-2.514445427438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243906428003e0" y3="1.345530988229e1" z3="-6.590094745944e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.276170467276e0" y3="1.476120278206e1" z3="1.120518227993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.203263496550e-2" y3="1.557304147806e1" z3="9.951134924603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.440500088894e0" y3="1.265040154145e1" z3="1.007707198273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.132255177939e0" y3="1.338582348328e1" z3="1.174597249028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.189571410164e0" y3="1.489281147759e1" z3="8.075566553794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461569321813e0" y3="1.574996132899e1" z3="1.409577379742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.961820100124e0" y3="1.273825959040e1" z3="-1.392774726363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.811507586644e0" y3="1.338117565194e1" z3="1.178783809616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.748621789882e0" y3="1.490686748386e1" z3="1.406050855123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927285932354e0" y3="1.559055309042e1" z3="6.428712943372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.311677740648e0" y3="1.281158602426e1" z3="-1.527049765260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133181726260e0" y3="1.345893199353e1" z3="-1.564591868314e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142320812951e0" y3="1.478042522903e1" z3="5.104640892361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366430415909e0" y3="1.554725184670e1" z3="1.176971694160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.800058692861e0" y3="1.263681583333e1" z3="1.185814596888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.508230369566e0" y3="1.340378623080e1" z3="8.516856781093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.545061929963e0" y3="1.489421166396e1" z3="1.159332374905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.800947212918e0" y3="1.573592489263e1" z3="1.266269848418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233497172723e1" y3="1.274196819845e1" z3="-1.970685396266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.116046977514e1" y3="1.336147079663e1" z3="1.261514465198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107906914567e1" y3="1.491627325995e1" z3="1.346750237506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230300614032e1" y3="1.554599511663e1" z3="1.096480139191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467397332430e1" y3="1.281740916373e1" z3="-4.035475052147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349679851600e1" y3="1.345729920113e1" z3="-2.261911820929e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351672581611e1" y3="1.477908859880e1" z3="6.320946194475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472581370099e1" y3="1.560228893427e1" z3="5.596874317145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720061305329e1" y3="1.264927318542e1" z3="1.140260239334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588113336331e1" y3="1.339831358203e1" z3="1.105016284314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589624392507e1" y3="1.492153257958e1" z3="1.418656091353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719899319797e1" y3="1.574614718857e1" z3="1.237555542536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969966734725e1" y3="1.272755310495e1" z3="-1.934084221111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854424847104e1" y3="1.338949130243e1" z3="1.174940948213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852001655087e1" y3="1.492597969492e1" z3="1.366922564270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967281690314e1" y3="1.561850135050e1" z3="4.473789929647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.285896898671e-2" y3="1.709521905149e1" z3="1.724379180748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.292261378980e0" y3="1.784027036285e1" z3="1.603048348000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238053409674e0" y3="1.918942609810e1" z3="-7.037549851491e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.750270494218e-3" y3="1.984069675878e1" z3="-1.462792552113e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445999768863e0" y3="1.707994809949e1" z3="-3.765145750031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287745745136e0" y3="1.777140664146e1" z3="-4.258436606362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.196622434040e0" y3="1.913379040378e1" z3="-4.044403553505e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448181911350e0" y3="1.973580850164e1" z3="-1.913920470317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.779689822837e0" y3="1.705196920234e1" z3="1.555265599407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631601692281e0" y3="1.776497885087e1" z3="-1.718084005965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702729999306e0" y3="1.914649050420e1" z3="-3.451280395176e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894751041262e0" y3="1.984597876665e1" z3="-1.813279602915e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.467524325521e0" y3="1.701284149907e1" z3="1.513431082238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.091285439711e0" y3="1.782671797908e1" z3="2.094463321189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149120982176e0" y3="1.924586131272e1" z3="-4.620101268220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374795035165e0" y3="1.983965066159e1" z3="-6.793814424434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823521811042e0" y3="1.707924526565e1" z3="-3.251235730073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657603463883e0" y3="1.778185870993e1" z3="-3.990124556698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.572955482008e0" y3="1.913625850682e1" z3="-7.292606644544e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810667778077e0" y3="1.973281170255e1" z3="-1.526337606518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218834265730e1" y3="1.702471478079e1" z3="1.549863991668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099186201066e1" y3="1.778136856204e1" z3="-3.870249294637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107244865734e1" y3="1.913889077225e1" z3="-5.208690713441e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227037305090e1" y3="1.984333588845e1" z3="-5.287142552054e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486555459681e1" y3="1.706039883625e1" z3="1.406793081832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357892470503e1" y3="1.781841136547e1" z3="1.784015135615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350450329701e1" y3="1.922285055681e1" z3="-3.475535582037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475100825661e1" y3="1.983182659296e1" z3="-5.262898238601e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719431069292e1" y3="1.708089965405e1" z3="-3.319613373476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601229602235e1" y3="1.775975616129e1" z3="-9.436175755170e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593631650780e1" y3="1.914226203961e1" z3="-5.846297452931e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716441702069e1" y3="1.969539422592e1" z3="-3.380051624320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957138778097e1" y3="1.706444018167e1" z3="7.458668989329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840619741179e1" y3="1.774882236380e1" z3="7.554747958319e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844717840687e1" y3="1.914414671357e1" z3="1.287785994594e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963325230688e1" y3="1.983863469226e1" z3="-5.574034077990e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.141715287018e-1" y3="1.636440392488e1" z3="-1.194182432585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.244165637539e0" y3="1.660535857735e1" z3="-1.086463106078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.331942576624e1" y3="1.657100019326e1" z3="-1.107007806353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.418764495619e0" y3="1.426084687551e1" z3="-9.109344126930e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.944742370692e0" y3="1.423085362745e1" z3="-9.310379624305e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.714883268211e1" y3="1.420583191359e1" z3="-9.176059920360e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.689506777152e-1" y3="9.898987143728e0" z3="-4.363009342103e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.262942589007e0" y3="9.815044240892e0" z3="-4.278522874907e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.454710065132e1" y3="9.918616154628e0" z3="-4.158672786293e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.715006814704e0" y3="7.834293243697e0" z3="-4.188804689763e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096435376682e1" y3="7.884407134475e0" z3="-4.057472708729e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.826368223576e1" y3="7.604088236204e0" z3="-5.262410909746e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.406320290147e0" y3="3.206130156072e0" z3="-4.861880608955e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.028659213840e0" y3="3.267020411020e0" z3="-4.968788841882e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352995334579e1" y3="3.396481151497e0" z3="-4.600166451445e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.333085983547e0" y3="1.348653267360e0" z3="-4.851683513898e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.731485667351e0" y3="1.338561616417e0" z3="-4.763126697447e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.700958348030e1" y3="1.218293154663e0" z3="-4.999376980163e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1035,-.1013,-.0303;-1.2728,.5076,-.0371;-.9652,1.9824,.1037;.0967,2.8254,.0685;2.5576,-.1973,.1043;1.0339,.6561,.1174;1.2094,2.1831,.0755;2.4765,3.0136,.0423;4.9704,-.0613,-.0088;3.8641,.6131,.063;3.6973,2.0889,.0171;4.7617,2.9849,.0887;7.2931,-.0781,-.0195;6.1133,.5471,-.0408;6.3067,1.9461,.1189;7.4592,2.8365,.075;9.9181,-.1987,.1028;8.3928,.6596,.1007;8.5617,2.1731,.0607;9.8366,3.0109,.039;12.3565,-.0572,-.0102;11.2359,.6104,.0735;11.0685,2.129,.0285;12.1709,2.8577,.0812;14.6563,-.0904,-.0318;13.5058,.6166,-.0303;13.5301,1.9204,.1041;14.7966,2.8419,.0657;17.3871,-.1695,.1125;15.7341,.7511,.1071;15.9242,2.1963,.0663;17.1945,3.001,.0399;19.7218,-.0638,-.0087;18.6319,.6089,.0755;18.4133,2.0484,.0088;19.4705,3.08,.0878;.1092,4.3471,.0313;-1.231,5.0644,.0307;-1.16,6.3779,-.0092;.0034,7.0189,-.02;2.4371,4.2965,-.0053;1.2572,4.9824,-.0001;1.166,6.3381,-.0063;2.2861,6.9728,.0609;4.7719,4.4002,.0694;3.6046,4.9296,-.0205;3.6551,6.2119,.0659;5.0767,6.9741,.0751;7.4951,4.36,.0391;6.13,5.0714,.0342;6.2142,6.3768,-.0103;7.3713,7.0221,-.0214;9.8084,4.2971,-.0058;8.6313,4.9814,-.0005;8.5182,6.331,-.0159;9.6646,6.9401,.0768;12.1457,4.3811,.0587;10.9761,4.9214,-.015;11.0867,6.2131,.0615;12.4084,6.9827,.0446;14.8827,4.3772,.0538;13.4954,5.1069,.0478;13.5721,6.4116,-.0083;14.743,7.0265,-.0096;17.1777,4.2788,-.0051;16.0193,4.9808,-.0091;15.8733,6.3003,-.0397;16.9757,7.1071,.12;19.497,4.4038,.0772;18.322,4.8976,-.0403;18.5672,6.2279,.1138;19.8419,7.0226,.0878;-.0515,8.2955,.072;-1.2949,9.2102,.0454;-1.384,10.7223,.0461;-.0503,11.5143,.069;2.4413,8.5119,.0305;1.2638,9.1438,.0815;1.3526,10.7888,.0948;2.5506,11.3298,-.0442;4.9504,8.5305,.0448;3.6775,9.423,.0588;3.6906,10.6838,-.0154;4.8388,11.3855,-.0168;7.4007,8.2974,.0741;6.0835,9.1932,.0713;5.9787,10.7915,.0789;7.4073,11.5118,.0588;9.756,8.5393,.0688;8.6416,9.2337,.0338;8.7243,10.7462,.0394;9.8812,11.3127,-.0129;12.3038,8.5152,.027;11.0834,9.4298,.0677;11.0503,10.6943,-.021;12.1603,11.4047,-.0307;14.7792,8.2869,.0699;13.4975,9.1078,.0704;13.3729,10.8205,.1037;14.8029,11.5307,.0771;17.1422,8.5954,.0891;15.9674,9.2206,.0204;16.0963,10.7258,.0352;17.2516,11.3068,-.0191;19.6843,8.523,.0359;18.4326,9.3784,.0436;18.434,10.6751,-.0081;19.5979,11.3755,-.0091;-.062,12.8077,-.0251;-1.2439,13.4553,-.0066;-1.2762,14.7612,.1121;-.072,15.573,.0995;2.4405,12.6504,.1008;1.1323,13.3858,.1175;1.1896,14.8928,.0808;2.4616,15.75,.141;4.9618,12.7383,-.0139;3.8115,13.3812,.1179;3.7486,14.9069,.1406;4.9273,15.5906,.0643;7.3117,12.8116,-.0153;6.1332,13.4589,-.0016;6.1423,14.7804,.051;7.3664,15.5473,.1177;9.8001,12.6368,.1186;8.5082,13.4038,.0852;8.5451,14.8942,.1159;9.8009,15.7359,.1266;12.335,12.742,-.0197;11.1605,13.3615,.1262;11.0791,14.9163,.1347;12.303,15.546,.1096;14.674,12.8174,-.0404;13.4968,13.4573,-.0023;13.5167,14.7791,.0632;14.7258,15.6023,.056;17.2006,12.6493,.114;15.8811,13.3983,.1105;15.8962,14.9215,.1419;17.199,15.7461,.1238;19.6997,12.7276,-.0193;18.5442,13.3895,.1175;18.52,14.926,.1367;19.6728,15.6185,.0447;.0229,17.0952,.1724;-1.2923,17.8403,.1603;-1.2381,19.1894,-.007;.0098,19.8407,-.0015;2.446,17.0799,-.0377;1.2877,17.7714,-.0426;1.1966,19.1338,-.004;2.4482,19.7358,-.0191;4.7797,17.052,.1555;3.6316,17.765,-.0172;3.7027,19.1465,-.0035;4.8948,19.846,-.0018;7.4675,17.0128,.1513;6.0913,17.8267,.2094;6.1491,19.2459,-.0462;7.3748,19.8397,-.0068;9.8235,17.0792,-.0325;8.6576,17.7819,-.0399;8.573,19.1363,-.0073;9.8107,19.7328,-.0153;12.1883,17.0247,.155;10.9919,17.7814,-.0387;11.0724,19.1389,-.0052;12.2704,19.8433,-.0053;14.8656,17.0604,.1407;13.5789,17.8184,.1784;13.5045,19.2229,-.0348;14.751,19.8318,-.0053;17.1943,17.0809,-.0332;16.0123,17.7598,-.0094;15.9363,19.1423,-.0058;17.1644,19.6954,-.0338;19.5714,17.0644,.0746;18.4062,17.7488,.0076;18.4472,19.1441,.0013;19.6333,19.8386,-.0056;-.8142,16.3644,-1.1942;6.2442,16.6054,-1.0865;13.3194,16.571,-1.107;2.4188,14.2608,-.9109;9.9447,14.2309,-.931;17.1488,14.2058,-.9176;.169,9.899,-.4363;7.2629,9.815,-.4279;14.5471,9.9186,-.4159;3.715,7.8343,-.4189;10.9644,7.8844,-.4057;18.2637,7.6041,-.5262;-1.4063,3.2061,-.4862;6.0287,3.267,-.4969;13.53,3.3965,-.46;2.3331,1.3487,-.4852;9.7315,1.3386,-.4763;17.0096,1.2183,-.4999;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="11">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.034664724833e-1" y3="-1.013346487330e-1" z3="-3.027680316421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.272828117474e0" y3="5.076243256127e-1" z3="-3.706781716461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.652096976376e-1" y3="1.982446012767e0" z3="1.036627911857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.669734829367e-2" y3="2.825427414900e0" z3="6.848149302647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.557604178073e0" y3="-1.973411800943e-1" z3="1.042995953955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.033915049937e0" y3="6.560783478402e-1" z3="1.173608964799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209432569372e0" y3="2.183070452687e0" z3="7.552794635922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476511651815e0" y3="3.013621857982e0" z3="4.227805818503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.970421470621e0" y3="-6.127021404245e-2" z3="-8.783000395942e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.864134890352e0" y3="6.130914630660e-1" z3="6.298806667580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697254542192e0" y3="2.088875232530e0" z3="1.709684820789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.761690398686e0" y3="2.984883010234e0" z3="8.866085932236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.293118874741e0" y3="-7.811390803719e-2" z3="-1.949818820449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113262466192e0" y3="5.471219019596e-1" z3="-4.076814682791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.306721478827e0" y3="1.946053739066e0" z3="1.188693469642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459215357928e0" y3="2.836491635867e0" z3="7.496086924415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.918103528666e0" y3="-1.986896432624e-1" z3="1.027902944501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.392771237793e0" y3="6.596199159384e-1" z3="1.006730287610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.561701674113e0" y3="2.173058927161e0" z3="6.074794109484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836564249252e0" y3="3.010882427135e0" z3="3.899274938273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235654094585e1" y3="-5.718861143735e-2" z3="-1.021137086670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.123585817532e1" y3="6.104106647472e-1" z3="7.350179559143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106845173027e1" y3="2.129014572960e0" z3="2.852235024423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217086584581e1" y3="2.857728752158e0" z3="8.121806529466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465629839613e1" y3="-9.041637025129e-2" z3="-3.176208245006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350579318935e1" y3="6.166145234303e-1" z3="-3.031990814428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353007298884e1" y3="1.920388687828e0" z3="1.041485277709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479658236171e1" y3="2.841901243515e0" z3="6.571419640286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.738710755915e1" y3="-1.694773786427e-1" z3="1.125340655770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.573405063711e1" y3="7.510841318761e-1" z3="1.070968672943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592416748989e1" y3="2.196264266777e0" z3="6.629319712446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719447105718e1" y3="3.001034653800e0" z3="3.988881839024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972182520517e1" y3="-6.383460248714e-2" z3="-8.677047725769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863191142169e1" y3="6.089393069378e-1" z3="7.550296789358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841328843307e1" y3="2.048422190983e0" z3="8.750840497514e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947047069339e1" y3="3.080039380850e0" z3="8.778825458917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.092082722336e-1" y3="4.347146186819e0" z3="3.129061055416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230963977961e0" y3="5.064374491019e0" z3="3.071001910253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.160014100384e0" y3="6.377930036004e0" z3="-9.172293859089e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.409165441149e-3" y3="7.018897120381e0" z3="-1.995305379446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.437081152811e0" y3="4.296465878331e0" z3="-5.282048958949e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257241181264e0" y3="4.982438639063e0" z3="-1.309490371674e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166000593100e0" y3="6.338127029915e0" z3="-6.272424676974e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.286091977037e0" y3="6.972830183836e0" z3="6.085595313253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.771935490996e0" y3="4.400204048353e0" z3="6.940858796157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.604551278874e0" y3="4.929608664681e0" z3="-2.048708669847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.655110210601e0" y3="6.211895094278e0" z3="6.591072185184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.076664482930e0" y3="6.974137677822e0" z3="7.513785793348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.495079282945e0" y3="4.359981721642e0" z3="3.909660723380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129967976881e0" y3="5.071440916442e0" z3="3.420319970337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214247981984e0" y3="6.376827326881e0" z3="-1.033744438848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371346043365e0" y3="7.022133238116e0" z3="-2.142693028863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808353855976e0" y3="4.297051334143e0" z3="-5.845716365421e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631255374278e0" y3="4.981387449217e0" z3="-4.605347291361e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.518195143367e0" y3="6.331016329250e0" z3="-1.590110506752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.664599013691e0" y3="6.940097060660e0" z3="7.684825215870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214565964408e1" y3="4.381062234218e0" z3="5.871595456651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.097606213002e1" y3="4.921443902806e0" z3="-1.498827787022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108670626436e1" y3="6.213054226256e0" z3="6.153581518192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240840822381e1" y3="6.982724188986e0" z3="4.455263429825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488269275754e1" y3="4.377241943687e0" z3="5.379248310090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349542897497e1" y3="5.106871976494e0" z3="4.776248859227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357206766894e1" y3="6.411573501306e0" z3="-8.273858001593e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474300517522e1" y3="7.026502075380e0" z3="-9.571842942349e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717768665957e1" y3="4.278845426572e0" z3="-5.081877414287e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601933232699e1" y3="4.980839658070e0" z3="-9.141370868237e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587333703357e1" y3="6.300300088101e0" z3="-3.970173414387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697569491159e1" y3="7.107093323713e0" z3="1.199964412915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.949695752874e1" y3="4.403785468375e0" z3="7.724437815550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.832204954628e1" y3="4.897643575818e0" z3="-4.027910333844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856722724116e1" y3="6.227915616624e0" z3="1.137889427368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.984189163983e1" y3="7.022606770977e0" z3="8.783549515623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.146239509838e-2" y3="8.295461891835e0" z3="7.195500879348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.294867328639e0" y3="9.210175509835e0" z3="4.538295039743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.383980926466e0" y3="1.072230003952e1" z3="4.610420595619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.027896100223e-2" y3="1.151433780444e1" z3="6.896378669791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.441310553244e0" y3="8.511908360943e0" z3="3.045680698425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263833807245e0" y3="9.143815788797e0" z3="8.145737609837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352581220810e0" y3="1.078875917684e1" z3="9.483822764281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.550590989621e0" y3="1.132978130219e1" z3="-4.419599310999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950369956512e0" y3="8.530485686573e0" z3="4.483887986573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677473692757e0" y3="9.423009899803e0" z3="5.883253678718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690634325395e0" y3="1.068378570397e1" z3="-1.539320874488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.838753690511e0" y3="1.138545552473e1" z3="-1.679303165825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400727512814e0" y3="8.297375017176e0" z3="7.407824986613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.083536837512e0" y3="9.193154756406e0" z3="7.131673773481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.978727284915e0" y3="1.079151024794e1" z3="7.887302877484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407346468181e0" y3="1.151180009456e1" z3="5.881353756075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.755986754273e0" y3="8.539327677497e0" z3="6.884573289838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641588256306e0" y3="9.233673990752e0" z3="3.376972088649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.724264383689e0" y3="1.074619458297e1" z3="3.935424808824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881210069548e0" y3="1.131269900142e1" z3="-1.290223971925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230379626977e1" y3="8.515248920841e0" z3="2.695877023299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108336768490e1" y3="9.429774512218e0" z3="6.767022433137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105029243480e1" y3="1.069433394034e1" z3="-2.100944974816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216031927242e1" y3="1.140468318494e1" z3="-3.065175624011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477918159557e1" y3="8.286855690743e0" z3="6.990135233959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349747996841e1" y3="9.107827165171e0" z3="7.044968439060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337288947538e1" y3="1.082046195344e1" z3="1.037374031855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480291193505e1" y3="1.153069549069e1" z3="7.711795579582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714220257380e1" y3="8.595410016863e0" z3="8.912955204369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596743205966e1" y3="9.220560861598e0" z3="2.038566768248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.609633554347e1" y3="1.072582904656e1" z3="3.521630887204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725160994868e1" y3="1.130676506662e1" z3="-1.909880008872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968431255037e1" y3="8.522992039467e0" z3="3.591723713809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843256246864e1" y3="9.378437067904e0" z3="4.357284709353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843403257612e1" y3="1.067508425985e1" z3="-8.087310093119e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959792499322e1" y3="1.137546718785e1" z3="-9.110890591109e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.197082079621e-2" y3="1.280766032717e1" z3="-2.514445427438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243906428003e0" y3="1.345530988229e1" z3="-6.590094745944e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.276170467276e0" y3="1.476120278206e1" z3="1.120518227993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.203263496550e-2" y3="1.557304147806e1" z3="9.951134924603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.440500088894e0" y3="1.265040154145e1" z3="1.007707198273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.132255177939e0" y3="1.338582348328e1" z3="1.174597249028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.189571410164e0" y3="1.489281147759e1" z3="8.075566553794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461569321813e0" y3="1.574996132899e1" z3="1.409577379742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.961820100124e0" y3="1.273825959040e1" z3="-1.392774726363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.811507586644e0" y3="1.338117565194e1" z3="1.178783809616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.748621789882e0" y3="1.490686748386e1" z3="1.406050855123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927285932354e0" y3="1.559055309042e1" z3="6.428712943372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.311677740648e0" y3="1.281158602426e1" z3="-1.527049765260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133181726260e0" y3="1.345893199353e1" z3="-1.564591868314e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142320812951e0" y3="1.478042522903e1" z3="5.104640892361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366430415909e0" y3="1.554725184670e1" z3="1.176971694160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.800058692861e0" y3="1.263681583333e1" z3="1.185814596888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.508230369566e0" y3="1.340378623080e1" z3="8.516856781093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.545061929963e0" y3="1.489421166396e1" z3="1.159332374905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.800947212918e0" y3="1.573592489263e1" z3="1.266269848418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233497172723e1" y3="1.274196819845e1" z3="-1.970685396266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.116046977514e1" y3="1.336147079663e1" z3="1.261514465198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107906914567e1" y3="1.491627325995e1" z3="1.346750237506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230300614032e1" y3="1.554599511663e1" z3="1.096480139191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467397332430e1" y3="1.281740916373e1" z3="-4.035475052147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349679851600e1" y3="1.345729920113e1" z3="-2.261911820929e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351672581611e1" y3="1.477908859880e1" z3="6.320946194475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472581370099e1" y3="1.560228893427e1" z3="5.596874317145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720061305329e1" y3="1.264927318542e1" z3="1.140260239334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588113336331e1" y3="1.339831358203e1" z3="1.105016284314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589624392507e1" y3="1.492153257958e1" z3="1.418656091353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719899319797e1" y3="1.574614718857e1" z3="1.237555542536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969966734725e1" y3="1.272755310495e1" z3="-1.934084221111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854424847104e1" y3="1.338949130243e1" z3="1.174940948213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852001655087e1" y3="1.492597969492e1" z3="1.366922564270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967281690314e1" y3="1.561850135050e1" z3="4.473789929647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.285896898671e-2" y3="1.709521905149e1" z3="1.724379180748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.292261378980e0" y3="1.784027036285e1" z3="1.603048348000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238053409674e0" y3="1.918942609810e1" z3="-7.037549851491e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.750270494218e-3" y3="1.984069675878e1" z3="-1.462792552113e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445999768863e0" y3="1.707994809949e1" z3="-3.765145750031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287745745136e0" y3="1.777140664146e1" z3="-4.258436606362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.196622434040e0" y3="1.913379040378e1" z3="-4.044403553505e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448181911350e0" y3="1.973580850164e1" z3="-1.913920470317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.779689822837e0" y3="1.705196920234e1" z3="1.555265599407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631601692281e0" y3="1.776497885087e1" z3="-1.718084005965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702729999306e0" y3="1.914649050420e1" z3="-3.451280395176e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894751041262e0" y3="1.984597876665e1" z3="-1.813279602915e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.467524325521e0" y3="1.701284149907e1" z3="1.513431082238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.091285439711e0" y3="1.782671797908e1" z3="2.094463321189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149120982176e0" y3="1.924586131272e1" z3="-4.620101268220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374795035165e0" y3="1.983965066159e1" z3="-6.793814424434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823521811042e0" y3="1.707924526565e1" z3="-3.251235730073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657603463883e0" y3="1.778185870993e1" z3="-3.990124556698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.572955482008e0" y3="1.913625850682e1" z3="-7.292606644544e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810667778077e0" y3="1.973281170255e1" z3="-1.526337606518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218834265730e1" y3="1.702471478079e1" z3="1.549863991668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099186201066e1" y3="1.778136856204e1" z3="-3.870249294637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107244865734e1" y3="1.913889077225e1" z3="-5.208690713441e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227037305090e1" y3="1.984333588845e1" z3="-5.287142552054e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486555459681e1" y3="1.706039883625e1" z3="1.406793081832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357892470503e1" y3="1.781841136547e1" z3="1.784015135615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350450329701e1" y3="1.922285055681e1" z3="-3.475535582037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475100825661e1" y3="1.983182659296e1" z3="-5.262898238601e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719431069292e1" y3="1.708089965405e1" z3="-3.319613373476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601229602235e1" y3="1.775975616129e1" z3="-9.436175755170e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593631650780e1" y3="1.914226203961e1" z3="-5.846297452931e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716441702069e1" y3="1.969539422592e1" z3="-3.380051624320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957138778097e1" y3="1.706444018167e1" z3="7.458668989329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840619741179e1" y3="1.774882236380e1" z3="7.554747958319e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844717840687e1" y3="1.914414671357e1" z3="1.287785994594e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963325230688e1" y3="1.983863469226e1" z3="-5.574034077990e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.141715287018e-1" y3="1.636440392488e1" z3="-1.194182432585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.244165637539e0" y3="1.660535857735e1" z3="-1.086463106078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.331942576624e1" y3="1.657100019326e1" z3="-1.107007806353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.418764495619e0" y3="1.426084687551e1" z3="-9.109344126930e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.944742370692e0" y3="1.423085362745e1" z3="-9.310379624305e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.714883268211e1" y3="1.420583191359e1" z3="-9.176059920360e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.689506777152e-1" y3="9.898987143728e0" z3="-4.363009342103e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.262942589007e0" y3="9.815044240892e0" z3="-4.278522874907e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.454710065132e1" y3="9.918616154628e0" z3="-4.158672786293e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.715006814704e0" y3="7.834293243697e0" z3="-4.188804689763e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096435376682e1" y3="7.884407134475e0" z3="-4.057472708729e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.826368223576e1" y3="7.604088236204e0" z3="-5.262410909746e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.406320290147e0" y3="3.206130156072e0" z3="-4.861880608955e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.028659213840e0" y3="3.267020411020e0" z3="-4.968788841882e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352995334579e1" y3="3.396481151497e0" z3="-4.600166451445e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.333085983547e0" y3="1.348653267360e0" z3="-4.851683513898e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.731485667351e0" y3="1.338561616417e0" z3="-4.763126697447e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.700958348030e1" y3="1.218293154663e0" z3="-4.999376980163e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1035,-.1013,-.0303;-1.2728,.5076,-.0371;-.9652,1.9824,.1037;.0967,2.8254,.0685;2.5576,-.1973,.1043;1.0339,.6561,.1174;1.2094,2.1831,.0755;2.4765,3.0136,.0423;4.9704,-.0613,-.0088;3.8641,.6131,.063;3.6973,2.0889,.0171;4.7617,2.9849,.0887;7.2931,-.0781,-.0195;6.1133,.5471,-.0408;6.3067,1.9461,.1189;7.4592,2.8365,.075;9.9181,-.1987,.1028;8.3928,.6596,.1007;8.5617,2.1731,.0607;9.8366,3.0109,.039;12.3565,-.0572,-.0102;11.2359,.6104,.0735;11.0685,2.129,.0285;12.1709,2.8577,.0812;14.6563,-.0904,-.0318;13.5058,.6166,-.0303;13.5301,1.9204,.1041;14.7966,2.8419,.0657;17.3871,-.1695,.1125;15.7341,.7511,.1071;15.9242,2.1963,.0663;17.1945,3.001,.0399;19.7218,-.0638,-.0087;18.6319,.6089,.0755;18.4133,2.0484,.0088;19.4705,3.08,.0878;.1092,4.3471,.0313;-1.231,5.0644,.0307;-1.16,6.3779,-.0092;.0034,7.0189,-.02;2.4371,4.2965,-.0053;1.2572,4.9824,-.0001;1.166,6.3381,-.0063;2.2861,6.9728,.0609;4.7719,4.4002,.0694;3.6046,4.9296,-.0205;3.6551,6.2119,.0659;5.0767,6.9741,.0751;7.4951,4.36,.0391;6.13,5.0714,.0342;6.2142,6.3768,-.0103;7.3713,7.0221,-.0214;9.8084,4.2971,-.0058;8.6313,4.9814,-.0005;8.5182,6.331,-.0159;9.6646,6.9401,.0768;12.1457,4.3811,.0587;10.9761,4.9214,-.015;11.0867,6.2131,.0615;12.4084,6.9827,.0446;14.8827,4.3772,.0538;13.4954,5.1069,.0478;13.5721,6.4116,-.0083;14.743,7.0265,-.0096;17.1777,4.2788,-.0051;16.0193,4.9808,-.0091;15.8733,6.3003,-.0397;16.9757,7.1071,.12;19.497,4.4038,.0772;18.322,4.8976,-.0403;18.5672,6.2279,.1138;19.8419,7.0226,.0878;-.0515,8.2955,.072;-1.2949,9.2102,.0454;-1.384,10.7223,.0461;-.0503,11.5143,.069;2.4413,8.5119,.0305;1.2638,9.1438,.0815;1.3526,10.7888,.0948;2.5506,11.3298,-.0442;4.9504,8.5305,.0448;3.6775,9.423,.0588;3.6906,10.6838,-.0154;4.8388,11.3855,-.0168;7.4007,8.2974,.0741;6.0835,9.1932,.0713;5.9787,10.7915,.0789;7.4073,11.5118,.0588;9.756,8.5393,.0688;8.6416,9.2337,.0338;8.7243,10.7462,.0394;9.8812,11.3127,-.0129;12.3038,8.5152,.027;11.0834,9.4298,.0677;11.0503,10.6943,-.021;12.1603,11.4047,-.0307;14.7792,8.2869,.0699;13.4975,9.1078,.0704;13.3729,10.8205,.1037;14.8029,11.5307,.0771;17.1422,8.5954,.0891;15.9674,9.2206,.0204;16.0963,10.7258,.0352;17.2516,11.3068,-.0191;19.6843,8.523,.0359;18.4326,9.3784,.0436;18.434,10.6751,-.0081;19.5979,11.3755,-.0091;-.062,12.8077,-.0251;-1.2439,13.4553,-.0066;-1.2762,14.7612,.1121;-.072,15.573,.0995;2.4405,12.6504,.1008;1.1323,13.3858,.1175;1.1896,14.8928,.0808;2.4616,15.75,.141;4.9618,12.7383,-.0139;3.8115,13.3812,.1179;3.7486,14.9069,.1406;4.9273,15.5906,.0643;7.3117,12.8116,-.0153;6.1332,13.4589,-.0016;6.1423,14.7804,.051;7.3664,15.5473,.1177;9.8001,12.6368,.1186;8.5082,13.4038,.0852;8.5451,14.8942,.1159;9.8009,15.7359,.1266;12.335,12.742,-.0197;11.1605,13.3615,.1262;11.0791,14.9163,.1347;12.303,15.546,.1096;14.674,12.8174,-.0404;13.4968,13.4573,-.0023;13.5167,14.7791,.0632;14.7258,15.6023,.056;17.2006,12.6493,.114;15.8811,13.3983,.1105;15.8962,14.9215,.1419;17.199,15.7461,.1238;19.6997,12.7276,-.0193;18.5442,13.3895,.1175;18.52,14.926,.1367;19.6728,15.6185,.0447;.0229,17.0952,.1724;-1.2923,17.8403,.1603;-1.2381,19.1894,-.007;.0098,19.8407,-.0015;2.446,17.0799,-.0377;1.2877,17.7714,-.0426;1.1966,19.1338,-.004;2.4482,19.7358,-.0191;4.7797,17.052,.1555;3.6316,17.765,-.0172;3.7027,19.1465,-.0035;4.8948,19.846,-.0018;7.4675,17.0128,.1513;6.0913,17.8267,.2094;6.1491,19.2459,-.0462;7.3748,19.8397,-.0068;9.8235,17.0792,-.0325;8.6576,17.7819,-.0399;8.573,19.1363,-.0073;9.8107,19.7328,-.0153;12.1883,17.0247,.155;10.9919,17.7814,-.0387;11.0724,19.1389,-.0052;12.2704,19.8433,-.0053;14.8656,17.0604,.1407;13.5789,17.8184,.1784;13.5045,19.2229,-.0348;14.751,19.8318,-.0053;17.1943,17.0809,-.0332;16.0123,17.7598,-.0094;15.9363,19.1423,-.0058;17.1644,19.6954,-.0338;19.5714,17.0644,.0746;18.4062,17.7488,.0076;18.4472,19.1441,.0013;19.6333,19.8386,-.0056;-.8142,16.3644,-1.1942;6.2442,16.6054,-1.0865;13.3194,16.571,-1.107;2.4188,14.2608,-.9109;9.9447,14.2309,-.931;17.1488,14.2058,-.9176;.169,9.899,-.4363;7.2629,9.815,-.4279;14.5471,9.9186,-.4159;3.715,7.8343,-.4189;10.9644,7.8844,-.4057;18.2637,7.6041,-.5262;-1.4063,3.2061,-.4862;6.0287,3.267,-.4969;13.53,3.3965,-.46;2.3331,1.3487,-.4852;9.7315,1.3386,-.4763;17.0096,1.2183,-.4999;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.2537473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35601.4585474</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3681799</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-47793.7240140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34485.7795886</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-10.1631148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35652.5949421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35596.0020749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3091456</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35621.5992806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35599.4043661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3577777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35619.5051843</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35602.2973689</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3458244</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35618.7471409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35603.7966241</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3025410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35618.9739319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35607.3473166</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2752464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35619.8739366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35610.0752277</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2313964</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35620.4635713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35611.5689403</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2434342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35621.7492786</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35614.3423342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2249398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35624.2174859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35619.4020381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2096229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35625.8831664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35622.7757285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2054001</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35627.4328668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35625.9078606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1903166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35627.8660343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35626.8760299</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1893461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.1432115</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35627.4961152</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1865592</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7345470</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7323989</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1881303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7909897</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.8759814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1852398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.9016951</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35629.1149752</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1866624</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.8612102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35629.0445208</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1871723</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7369429</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.8158742</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1878539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6957420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7560997</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1885978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6324015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6368874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1889841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6306097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6372790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1889321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6115133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6095653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1885499</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6134734</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6178476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1889650</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6198323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6340750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1887943</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6170484</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6339348</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1887048</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6254756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6547995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1886519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6317880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6679379</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1886365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6452412</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7002081</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1885261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6568320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7275775</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1883594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6623576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7396132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1884484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6686012</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7540464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1883757</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6739822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7662817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1883169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6779708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7750537</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1883164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6805082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7808098</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1883099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6816422</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7831905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1883034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.6820851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.7840026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1882968</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.684451</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">4.281398954007e0 5.192721572549e-1 -8.003505317870e-1 6.434080901754e0 1.120025868862e1 -3.236874842710e-1 -1.861939204551e0 -1.899859133002e0 -1.121852101108e0 2.246508977871e0 3.717548832568e0 2.636152185230e0 -1.352111550459e0 3.873145365316e0 2.682269112359e0 4.156399910159e0 -8.073873617665e-1 3.799686569847e0 6.234606468475e0 -2.021262376793e0 3.641631333075e0 -8.354302469987e-2 -5.485852155953e0 3.661665891861e0 -2.238958425669e0 -2.424157126689e0 -3.356478131967e-1 -4.999953479519e0 1.557509143289e0 2.521101424168e0 1.691938214196e0 1.414504402856e0 1.513270179577e0 2.426317484793e0 1.181346336369e0 1.642351169972e-1 2.217653553206e0 -4.958078652290e-1 -8.020154083291e-1 2.893587015145e0 7.179430183202e0 -6.671929112027e-1 4.358296380518e-1 1.059779198641e0 1.190252414202e0 -7.294287784542e-1 2.945099134888e0 3.483218946987e0 -7.085900175945e-1 3.829171270507e0 2.705790260680e0 4.881689338013e0 -1.770592861844e-3 
3.657316788734e0 4.380623660537e0 -1.911355323958e0 2.794295286472e0 -1.968993833814e-1 -5.060474439852e0 2.555397211470e0 -1.525859784664e0 -1.890751963530e0 -4.519418144421e-1 -5.071566254832e0 1.079188887591e0 2.875004573031e0 -1.511316851213e0 -1.431554731922e0 1.083611652500e0 4.206314112895e0 1.746130798888e0 2.427869404334e0 4.505005893431e0 1.415138008944e0 -7.061656452843e-1 6.472904581839e-1 4.466126028692e-2 -1.001067849193e0 -8.063462880575e-1 4.107999528359e0 4.544262922487e0 -4.580790457642e0 3.308495707345e0 2.641558060665e0 1.625468079761e-1 2.439048039549e0 4.504402760345e-1 2.805214122823e0 8.728200381435e-1 2.356528057348e0 2.253853181106e0 -4.173841385890e-2 2.759066201404e0 7.005816639688e-2 -7.721704779400e0 2.349591829899e0 -3.631457017980e0 -4.319367533367e0 -1.193503064310e-2 -4.734089013873e0 2.121352818867e0 2.731407133858e0 3.389289553744e0 5.628221709103e0 1.804445632210e0 -1.366300793799e-1 -4.183639048855e0 -9.111800475502e-1 -5.406610156094e0 -3.049151596105e0 
9.267113199827e-1 4.378010894318e-1 -5.184659511822e0 6.049499964538e-1 2.721758900736e-1 -1.058325385995e0 -1.373222635447e-1 6.589546826158e-1 -4.529078281778e-1 -7.753856082529e-1 -1.673590112184e0 1.409055045147e0 -6.399267309327e-1 -1.308477545075e-1 2.560368019324e-2 2.986122992508e-2 5.270044299743e-1 -8.720287022359e-1 -3.936500400040e-1 4.460847265987e0 1.462357195114e0 3.447770064449e0 4.980858336891e0 -3.790572010530e-1 3.184146647147e0 -4.421983432717e-1 1.302784308665e0 -1.138599557631e0 2.470986307913e-1 8.414430802577e0 2.226836496600e0 -5.574999753270e0 1.684369256308e0 3.651147250547e0 -5.482628741843e0 -3.489291846925e0 1.543380507421e0 2.431246975520e-1 -5.786013506518e0 9.490393709848e-1 -9.982244632540e-1 -5.649789007262e-1 -3.445998293559e-1 9.958953477261e-1 -3.143402898948e-1 -1.090665713188e0 -1.727986482908e0 8.741167933156e-1 -4.980473928355e-1 -9.437740485726e-3 1.031580324164e-1 -1.972959929562e-1 2.356298874959e0 -4.744724464742e-1 -7.220394340552e-1 3.659852500384e0 
1.547285292600e0 3.693690763215e0 5.737892704912e0 -3.240436373996e0 2.526687839238e0 3.929243121123e-1 1.141597726122e0 -1.049028750138e0 -8.305001682199e-1 7.101175932749e0 2.077465410011e0 -4.810872073639e0 1.734475168005e0 2.725447095013e0 -5.835371720639e0 -2.187138900309e0 2.902488325626e0 5.295516615545e-1 -5.961231902764e0 1.600384650888e0 -1.433202172760e0 -1.042247707411e0 -3.017977525696e-1 1.508845854564e0 -2.302901950625e0 -4.074411319891e-1 -1.927444553214e0 1.378419097401e0 -3.494775184273e-1 4.148473153470e-1 1.015547451901e-1 -8.996987287520e-1 4.844904923370e0 2.933841236996e0 -8.218542228002e-1 2.884389418182e0 2.364368575686e0 2.254300927283e0 4.850689696996e0 2.823763915627e0 3.300011360427e0 3.545628249393e-1 7.486196937739e0 -1.135132942697e0 3.104932951095e-1 6.569931879336e0 8.172041180957e-1 -5.053246256013e0 2.585279421727e0 3.151240714170e0 3.160911955486e-1 4.451357946049e0 4.052025704822e0 1.767534578804e0 7.631775827192e-1 1.868420999893e0 4.186640902285e0 -2.070930433297e0 
2.331378915251e0 3.718766308198e-1 -5.916986331163e0 2.917044352334e0 3.009198047390e0 -1.956986248936e0 1.046201711556e0 -5.840805772703e0 2.167836128553e0 1.832267821092e0 -5.706494905136e0 -1.449138268251e0 3.615357950185e0 -3.588643641418e0 2.401654097877e0 -1.290209754713e0 -4.182057673082e0 -3.216104068941e0 1.223114723021e0 2.870903880916e-1 -5.239088238449e0 4.443881010240e0 1.638102850377e0 1.510463397994e0 -1.009692864321e0 1.564609763968e0 8.190205913599e-1 -6.951292732568e-1 3.809044433475e-1 4.712455189273e0 4.510240624199e0 4.967498284750e0 3.701247094074e0 1.964664255585e0 4.590171764055e0 -1.706820214001e0 3.621310619356e0 -8.257822107554e-1 -6.118850515313e0 1.881535065939e0 4.676230724691e0 -3.617194847830e0 2.123528313659e0 -3.398941201878e0 2.167909871547e0 1.074462871599e0 -5.587880117714e0 -2.290518704571e0 2.284757756428e0 -9.315858297407e-1 3.305368926920e0 3.519450232823e-2 -2.206315754487e0 -9.345462653104e-1 1.393789454947e0 6.115296732836e-1 -5.501765158913e0 4.383885440537e0 
-3.439664186201e-2 1.120451349921e0 -1.287225648280e0 5.700201875977e0 -4.966374702758e-1 -1.072161823746e0 8.488577353341e-3 5.038223781710e0 3.847346142920e0 5.064794642122e0 1.456278003895e0 1.584314376265e0 4.069474121830e0 -4.663872495485e-1 3.039449284918e0 -1.350704804471e0 -5.036366384767e0 3.020649981671e0 9.080671246608e-1 -4.842688139440e-1 3.312950455311e0 -4.292936221076e-1 1.343779415494e0 1.001288247201e0 -4.857835684978e0 -2.207190521231e0 1.687217428755e0 3.712858821518e-1 2.887730971772e0 -1.313552548293e-1 -1.736214317991e0 -8.840991583244e-1 1.289833059994e0 4.733887333915e-1 -5.373689876789e0 2.112213969985e0 7.858157419140e-1 6.630783338034e-1 -3.745031451037e-1 3.830686040961e-1 3.875967112533e-1 -3.571990412544e-1 1.092343487068e0 1.302249433504e0 -7.633538937713e-1 -1.581508371595e0 2.987787052089e-1 -3.252907212409e-1 -2.212341282206e-1 5.551667359505e0 1.498243368903e0 -1.203221986419e0 2.170308650198e0 -2.441340830083e0 1.323215588048e0 5.235341066689e0 1.278204236552e0 
5.168018155267e0 2.559603340322e0 1.905341829777e0 3.408006634848e0 -5.926750294609e-1 2.462889890202e-1 -5.777780831825e-2 -4.791074861125e0 2.506101471375e0 -1.595819196734e0 1.572620633780e0 -1.429802979754e-1 -4.965468731598e0 3.337805442364e0 2.136287216156e0 -1.111710461891e0 -6.762618686528e-1 1.930943753934e0 -7.612605141067e-1 -4.957767198443e-2 1.679482239452e0 1.991379849333e0 7.567685932807e-1 -4.807339757184e-1 -1.283566598327e0 3.426231971863e-1 -2.950367783071e-1 -5.957072195716e-1 5.119963669910e0 1.130154894709e0 4.829777126645e-1 -6.350792509162e-3 2.076691471212e0 1.022033541788e0 5.448054067456e0 1.281511223644e0 4.927438558712e0 2.625755977555e0 1.332577097236e0 8.694819535616e-1 -2.660220529785e-1 2.538672042448e0 2.106826014842e-1 -4.950136524920e0 1.557706085251e0 -1.991021896401e0 1.298704770193e0 -1.156024875383e-1 -6.078882245011e0 3.538700720258e0 1.854792187496e0 -2.227603088026e0 -1.955306063280e0 1.222950378057e0 -2.256198054029e-1 9.643795411827e-1 8.690394084644e-1 
2.743846576936e0 6.962048417442e-1 -1.277526986965e0 -1.058610117997e0 7.788678867210e-1 -2.074905241187e-1 -2.267474898009e-1 5.146083890721e0 1.219881350977e0 4.972922698914e-1 -1.756876337731e-1 1.617156437385e0 9.284447171050e-1 5.458902253027e0 1.093322791521e0 5.373973673065e0 3.798565157573e0 1.011264741702e0 2.583140628039e0 -2.073826214881e-1 2.365659246406e0 3.027438454311e-1 -5.418713732642e0 1.744033633460e0 -1.618136180742e0 1.364056010960e0 -1.232502523483e-1 -4.435018810923e0 3.030127866145e0 1.841879228931e0 -2.969797600737e0 -7.859756630305e-1 1.897243244023e0 -4.323180871876e-1 -4.781984247225e-1 1.396848349993e0 -3.067210044913e0 -1.292037459792e0 -1.491283640298e0 5.191808447904e-1 -2.983234724509e0 1.002009735129e0 -4.506862957417e-1 -1.498877692532e0 7.355567142810e-1 -7.679593968354e-1 -2.745427050510e0 -1.103217946708e-1 1.529437242272e-1 -8.439611166293e-1 -1.421469923453e-1 -5.452344290077e0 -7.487318226631e-1 6.822079202446e-1 5.071441035297e-1 -6.335143663202e-1 -3.824119331359e-1 
1.008477081822e0 2.304219636531e0 -4.447410339944e-1 4.092609655089e0 -5.870522097037e-1 1.192005494051e0 2.863763182199e0 -5.281859239769e-1 3.095284287053e-1 -4.672916600808e-1 -1.054230246180e0 -4.396783282455e-1 1.029812191781e0 -1.360030362538e0 -2.734104000032e-1 -5.080312099460e0 2.653141401801e-1 -6.205832199687e-1 1.066697605838e0 -3.482248659948e0 -1.423978859663e0 -1.697760502638e0 -5.121902895103e0 9.636973423597e-1 4.462772979332e-1 -1.219177510070e0 -3.194998875420e-1 -4.375456552690e-2 -1.796085954322e-1 -2.920088749387e-1 -4.126956763842e0 -2.036719510708e0 2.477207136563e-1 -3.424456974264e-1 -3.608476031733e-1 -3.760348818234e-1 1.352092170098e0 2.692110906939e0 -4.189119681861e-1 5.111988904986e0 1.916415488571e-1 -6.518170987965e-1 4.276445619818e0 -2.151771057861e0 4.102958455361e-1 -4.708381418267e-1 -3.895878736117e-1 -4.622753957944e-1 7.349392654528e-1 -7.793542848482e-1 -2.391099182258e-1 -4.112371395401e0 -1.196022235724e0 1.099238634018e0 -1.653197553017e0 -2.773721488971e0 
-5.518039364631e-1 4.827268034655e-1 -4.431807240337e0 8.318043365186e-1 -1.111744742160e0 -1.738974084587e-1 -6.925660813220e-1 1.144228478417e0 -5.095805932677e-1 -1.962829768272e-1 -2.219438888853e0 -2.113120652506e-1 3.743830981723e-1 1.176004663314e-1 -1.221799226173e0 -3.425084901185e-1 2.214728121866e0 6.277749862777e0 -1.974500101238e-1 3.989046746684e0 -4.445566983391e-1 1.025815396902e0 1.084528051467e0 1.916268306728e-1 -8.761221084611e-2 -6.345065547043e-1 -1.515514380656e0 -1.922537423930e-2 7.566773571428e-1 -1.164344536539e0 -2.768037475233e-1 5.452728320359e0 -3.237382231022e-1 -2.197014078354e0 2.058992080788e0 4.999427178108e0 -4.768374878291e0 -3.295683317897e0 3.682501721476e0 -4.580645367039e0 -3.162327054541e0 8.597437468737e-1 -8.414917474013e0 3.323772591861e0 8.578589870435e-1 -8.180716815849e0 -1.215044253758e0 -1.125589108533e0 -8.448207537717e0 5.737495354416e0 4.557290113279e-1 -1.335114503440e1 -2.074646118646e0 -1.432163490814e0 -1.334295410705e1 -7.105269473313e0 
1.487365149786e0 -1.215900626822e1 -1.813855477360e-2 5.185793706680e-1 -1.381038352807e1 -2.172569486944e0 1.042325225311e0 -1.352217384720e1 -4.640071696352e0 -8.135046229147e0 -1.102192587053e1 -7.704560452858e0 -1.044737832447e1 -6.841395730474e0 -6.410043020088e0 -8.894597582558e0 -1.000830800869e1 -2.295568959254e-2 -2.114413258318e0 -1.322314871318e1 -3.386871022699e0 -2.344590587068e0 -1.380538885670e1 -1.529270556779e0 -2.104148578969e0 -1.296841826516e1 -4.096768740177e0 -9.634823885987e0 -1.073387349879e1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.135398782192e-1 -1.685023775342e-1 -7.850564977982e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.381038352807e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.346483150727e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.381038352807e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035337126674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.179126285164e-1 5.440324230913e-1 3.952914528180e-1 6.980946337266e-1 4.202369286812e-1 5.743911035606e-1 2.482537729177e-1 5.385273829548e-1 5.549907930340e-2 4.696508958894e-2 1.585646990122e-3 4.129640057154e-2 5.325058395358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998281188657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.274613215866e-1 5.297645320708e-1 4.597943642223e-1 7.301424583308e-1 3.950766458193e-1 4.480061438937e-1 2.427071276519e-1 5.818711670597e-1 4.544440327367e-2 3.133218471845e-2 1.960942879863e-3 4.871476433994e-2 5.600513281028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053393886215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.850096985784e-1 4.808806089189e-1 3.874317945334e-1 8.135505878689e-1 5.366272381283e-1 4.509443528075e-1 1.540061321221e-1 4.030059380010e-1 6.211274314229e-2 6.252473959448e-2 2.221827693978e-2 3.055347106040e-2 6.452830451940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076246611014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.218910191495e-1 5.502954367255e-1 4.258910163474e-1 7.059986094953e-1 3.909859328189e-1 5.113969081708e-1 2.459984618599e-1 5.614839112172e-1 7.089113751818e-2 4.022162413140e-2 8.779857675119e-3 5.667483659264e-2 8.573785931266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985643492362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.486846672817e-1 5.085068649963e-1 4.239459856260e-1 8.081259628142e-1 4.790068677274e-1 4.720638468888e-1 1.514709081107e-1 3.761496195282e-1 5.700992186844e-2 5.819007162446e-2 1.132196939215e-2 2.289274932588e-2 6.827405717760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991787776359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.586604618461e-1 5.100792753620e-1 4.500032971726e-1 8.148568655474e-1 4.343035242427e-1 4.189281847505e-1 1.593670357491e-1 4.176961511963e-1 7.087626118115e-2 3.380257338813e-2 1.708232773335e-2 4.645978742149e-2 5.967203076838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039463772912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.433037169450e-1 5.392472867270e-1 3.917466160994e-1 7.022654995414e-1 4.142731883373e-1 4.935190403693e-1 2.300204711356e-1 5.311689140081e-1 9.998861049456e-2 5.009801322192e-2 1.552685503610e-2 6.233527480830e-2 6.597028618784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945147829715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821922392241e-1 5.409755292841e-1 3.603590457458e-1 7.454013555190e-1 4.137558481193e-1 5.726796537155e-1 1.947850633712e-1 4.229958191354e-1 5.556485774756e-2 5.930948220526e-2 9.110169565221e-3 2.701135358088e-2 6.100741250205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049765507074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.094893445062e-1 5.430443857070e-1 4.146905419800e-1 6.804455880635e-1 4.152524987709e-1 5.619624398957e-1 2.633033071785e-1 5.710842335937e-1 5.189692732613e-2 4.066916027115e-2 1.578677357695e-3 4.614664900950e-2 5.020175341362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964972389625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713866297193e-1 5.356439093189e-1 4.316210639629e-1 7.556270524787e-1 4.007360846387e-1 4.625136547621e-1 1.926336488773e-1 5.111331232511e-1 5.854134416653e-2 3.635183890284e-2 7.675997642118e-3 4.498360300323e-2 5.612443890080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069336098436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976129113114e-1 5.146911769621e-1 3.892996839323e-1 8.089568220074e-1 4.743077619362e-1 5.225337345736e-1 1.845812339012e-1 4.282268864304e-1 9.065427234966e-2 4.312349016785e-2 9.896465823849e-3 4.644568125995e-2 5.900597777984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072221666188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.268377560363e-1 5.099391921111e-1 4.392567833602e-1 7.953981433934e-1 4.152979575132e-1 5.313769313540e-1 1.995269982257e-1 3.714676045885e-1 7.867571897532e-2 4.358218106632e-2 2.344694731939e-2 5.916161403651e-2 7.825383820759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032527347805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.204696273513e-1 5.423802833374e-1 3.836395027225e-1 6.940945214204e-1 4.170530790913e-1 5.757300411875e-1 2.505273691575e-1 5.534210392623e-1 5.297942451034e-2 4.439033407283e-2 1.550853565198e-3 4.465874067318e-2 5.163253145355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011841687345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.218553165011e-1 5.375556640416e-1 4.420256526046e-1 7.218040037043e-1 3.895805179075e-1 4.955284634179e-1 2.470206105985e-1 5.693373245738e-1 4.782962163311e-2 3.703277258876e-2 2.493873948501e-3 4.553530061211e-2 5.424256521301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014179784427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.589518387659e-1 5.006335788751e-1 3.587166650290e-1 8.286798840337e-1 4.967953845846e-1 4.715698345245e-1 1.690462427155e-1 3.879338517229e-1 6.032173496134e-2 6.636033714717e-2 2.217782426560e-2 2.488360309956e-2 6.810900470236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062491510757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.366668662085e-1 5.491359609418e-1 4.214273936322e-1 7.307779347824e-1 4.005196021967e-1 5.146206524755e-1 2.270568937836e-1 5.070364034371e-1 7.630624436172e-2 3.929566566931e-2 1.102258936925e-2 6.542965236885e-2 8.319565153053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995177120270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.506689425630e-1 5.043685060100e-1 4.246527778554e-1 8.207068148834e-1 4.788868497255e-1 4.659521814885e-1 1.517569878773e-1 3.773549011019e-1 5.644912959266e-2 5.912017993102e-2 1.135623228910e-2 2.442846683173e-2 6.947515012029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991864364659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.321873330765e-1 5.146083566714e-1 4.475939680679e-1 8.189973407978e-1 4.277127609780e-1 4.319930337379e-1 1.723797954614e-1 4.199911555358e-1 6.948011131272e-2 3.505205663601e-2 1.531081613064e-2 4.602721306778e-2 6.053042318473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065609048744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456395406124e-1 5.375515993155e-1 3.930691427354e-1 7.375631625570e-1 4.205100351967e-1 5.006786335769e-1 2.319360198547e-1 5.127940352473e-1 9.692710469765e-2 4.979373483893e-2 1.360636993770e-2 5.782991578907e-2 6.770975438502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941929018236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771613869986e-1 5.389511621808e-1 3.571539899654e-1 7.520011721375e-1 4.188507760391e-1 5.679532827863e-1 1.981453321080e-1 4.216998443471e-1 5.482722149897e-2 5.731461014593e-2 8.553491639804e-3 2.879269340771e-2 6.052405498070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022124439458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.210628416941e-1 5.395265326518e-1 3.988869109423e-1 7.010074659751e-1 4.121117206114e-1 5.582326532351e-1 2.443870609600e-1 5.600875691694e-1 5.109057324797e-2 4.023465525830e-2 1.544033254657e-3 4.487460135349e-2 4.907782110397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967434342595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897311985008e-1 5.315142906954e-1 4.402847977659e-1 7.709919631485e-1 3.996224746866e-1 4.423234170016e-1 1.797612919657e-1 5.058668382441e-1 6.071669846348e-2 3.328870888035e-2 8.692373487280e-3 4.646910626433e-2 5.817118349066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072479716170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789787597891e-1 5.260325787753e-1 4.147850700956e-1 7.758411973462e-1 4.388133664546e-1 5.002519865380e-1 1.999129401310e-1 4.850861094896e-1 8.724518199626e-2 4.121001874273e-2 9.911710763583e-3 5.199024718558e-2 6.242054886227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040518710895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965231396033e-1 5.257074498457e-1 4.322152293611e-1 7.806496154699e-1 4.207780868859e-1 4.932719494827e-1 1.971555933261e-1 4.340024148232e-1 7.906420479983e-2 3.746397941806e-2 1.419686838513e-2 5.787941862153e-2 7.161076087236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018214033097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.297734070766e-1 5.362153678540e-1 3.755708692776e-1 7.290833446608e-1 4.461755759835e-1 5.713461699613e-1 2.363062720732e-1 5.018316971719e-1 5.506853477413e-2 4.544873327885e-2 2.438092771462e-3 3.978406957238e-2 4.917189864114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051230961512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176836757583e-1 5.371547305256e-1 4.188408983151e-1 7.134482963648e-1 3.838227433419e-1 5.624537105158e-1 2.668390739639e-1 5.595720857151e-1 4.956665002904e-2 4.759871070384e-2 2.132197591263e-3 4.121245891363e-2 5.090572977326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994940040339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.073017424581e-1 5.241362027195e-1 3.762820286471e-1 8.150847988998e-1 4.596758082759e-1 5.028030342063e-1 1.988733002433e-1 3.735216630110e-1 5.934597389919e-2 6.800421289953e-2 1.679595427664e-2 2.230355766526e-2 7.081176313740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.081893593223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635934398337e-1 5.290046023578e-1 4.062421964125e-1 7.487744449991e-1 4.130325617979e-1 5.060129100674e-1 2.335460955259e-1 4.843598328887e-1 9.200500324953e-2 4.215885015597e-2 1.646026392958e-2 6.902731966740e-2 7.767607233765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993746053466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.791851410875e-1 4.987068680608e-1 3.917351188023e-1 8.511014614545e-1 4.731119533275e-1 4.381865745146e-1 1.525900147212e-1 3.818527549336e-1 5.935408412462e-2 5.643408387031e-2 1.650996130030e-2 2.608035852657e-2 6.889767874204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017554325327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.338509139975e-1 5.052194777346e-1 4.633460242014e-1 8.185328770093e-1 4.035568724746e-1 4.760113461210e-1 1.825597429612e-1 3.858464849101e-1 6.737893038301e-2 4.020307608648e-2 2.105637213115e-2 5.363936374411e-2 6.635284357207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069817041244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.293304969727e-1 5.537018616756e-1 3.790641372902e-1 7.286904719776e-1 4.256185093188e-1 5.108500027272e-1 2.416103396952e-1 5.161461833566e-1 1.037992230590e-1 5.339567539864e-2 1.242066032532e-2 5.477202999059e-2 6.041744945692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964173592867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983869964719e-1 5.269815449042e-1 3.919012888219e-1 7.564449736741e-1 4.342996459047e-1 5.614212051407e-1 1.805423337542e-1 4.189272759033e-1 5.234342160427e-2 5.024172125890e-2 6.387313947736e-3 3.089634446725e-2 5.539952701404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063111485193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019210814790e-1 5.439550886409e-1 4.243192427868e-1 6.546251468755e-1 4.197954551247e-1 5.633805500505e-1 2.785260080512e-1 5.794186915177e-1 5.208653061332e-2 4.309409328611e-2 1.533688095571e-3 4.896018135859e-2 5.149572731265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961178713387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.366758240749e-1 5.488759522084e-1 4.229971801179e-1 7.279034257306e-1 3.773332910353e-1 4.816103551192e-1 2.162019525302e-1 5.437709266545e-1 5.602879849618e-2 3.939836722611e-2 6.340607166409e-3 4.604400652505e-2 5.799802650201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067748058357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.368237420802e-1 4.949748607101e-1 3.960669196928e-1 8.829243389695e-1 5.153127437706e-1 5.030694958373e-1 1.444433881546e-1 3.740932946169e-1 8.885851768751e-2 4.087556609821e-2 8.034031085227e-3 3.388256428596e-2 4.838859536765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090077467070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.571584283207e-1 4.996527874938e-1 4.750319158415e-1 7.726606314811e-1 4.286786468080e-1 5.247396834026e-1 1.841683610628e-1 3.653811413329e-1 7.422005189165e-2 4.617748849995e-2 2.576311636559e-2 5.916482279140e-2 7.728039177774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007753564986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192105366754e-1 5.077424790379e-1 4.461789278547e-1 8.190020965983e-1 4.326504458020e-1 4.428469063039e-1 1.522971573061e-1 5.099026710816e-1 4.983723037970e-2 3.033952852138e-2 4.276387052676e-3 3.892630354198e-2 5.454289483050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009496404643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189770363790e-1 5.061444540499e-1 4.551105268764e-1 8.179893462247e-1 4.406644771659e-1 5.001908104754e-1 1.434924994572e-1 4.461365440694e-1 4.706322952433e-2 4.059095826582e-2 4.114097218433e-3 3.005241607006e-2 5.897000886686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052999996717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057611164493e-1 5.474677747824e-1 4.046126195201e-1 6.615505777540e-1 4.148542483240e-1 5.867362101140e-1 2.635110656426e-1 5.716793528581e-1 5.390122011853e-2 4.572040044675e-2 1.681559419294e-3 4.535483551753e-2 5.016901577044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039408715092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.150745958254e-1 5.391732282374e-1 4.177222923013e-1 7.062623185701e-1 3.895532477869e-1 5.762964475601e-1 2.645899292933e-1 5.484727026386e-1 5.117914348258e-2 4.242804039962e-2 1.517906444375e-3 3.948107905228e-2 4.765778349986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048586867920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203107848652e-1 5.354683865391e-1 4.120996896062e-1 7.252144545444e-1 4.004806277373e-1 5.688970714362e-1 2.603693255114e-1 5.466402541014e-1 4.990876868730e-2 4.156140232178e-2 1.626657430161e-3 3.819516861264e-2 4.781427652693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999396200851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220658234116e-1 5.436646477299e-1 3.984390732015e-1 6.973369252542e-1 4.043743332177e-1 5.514348539743e-1 2.278967068068e-1 5.687525622704e-1 4.841094592000e-2 4.148015005449e-2 1.245816854761e-3 4.551751695176e-2 4.877684520361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034544664485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.228826317662e-1 5.387313475956e-1 3.964825115849e-1 7.059523607574e-1 4.116809464694e-1 5.553467198817e-1 2.494444144679e-1 5.701590727856e-1 4.978688131250e-2 3.906713810761e-2 1.612247522403e-3 4.482622965988e-2 4.857216257438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962725643374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006549761059e-1 5.295962794407e-1 4.159078092562e-1 7.740280649231e-1 4.100987955624e-1 4.290429756786e-1 1.786372138104e-1 5.144669759126e-1 6.187570553280e-2 3.454720274890e-2 8.766792250377e-3 4.615693179975e-2 5.894592035261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969220704408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.430910375540e-1 5.459526655515e-1 3.826871347104e-1 7.290044933752e-1 4.024423387321e-1 5.108849513887e-1 2.089994017466e-1 5.387857300507e-1 6.133968639570e-2 3.769317144001e-2 6.797128249690e-3 4.546493824556e-2 5.607802696805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075473033549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033882710056e-1 5.474004322346e-1 4.253534211438e-1 6.542679528583e-1 4.102447233865e-1 5.655664502641e-1 2.799609081547e-1 5.860208035175e-1 5.431487510706e-2 4.340221774394e-2 2.012407164678e-3 4.986419928493e-2 5.367637168302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972702273079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056575485691e-1 5.164792997110e-1 4.213214631885e-1 7.845790422339e-1 4.289719763732e-1 4.925442421950e-1 1.693539975658e-1 4.362708954903e-1 5.478707452744e-2 5.469225126118e-2 7.762865841486e-3 2.662136299330e-2 7.366025312912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972741037824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065466859118e-1 5.208299670389e-1 4.187622379671e-1 8.037639663389e-1 4.200620965157e-1 4.251708481741e-1 1.774341655369e-1 4.865198673733e-1 6.572837044001e-2 3.159288658572e-2 1.032728586694e-2 4.540523786938e-2 6.059742220537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998020245057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145735072567e-1 5.112123951791e-1 4.325959493035e-1 8.099098880450e-1 4.336832832880e-1 4.416138475915e-1 1.607287835741e-1 5.080634987921e-1 5.181660936984e-2 3.117344035627e-2 5.247374394857e-3 4.198034374347e-2 5.542132416250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007670642280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.072454707837e-1 5.067193415129e-1 4.449729051603e-1 8.299521871019e-1 4.292012445357e-1 4.994985468298e-1 1.529195219189e-1 4.530477542939e-1 4.671290489486e-2 4.227884820388e-2 4.397988163786e-3 3.056377924289e-2 6.016014963694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071268374495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023121220067e-1 5.490086780030e-1 4.208636598865e-1 6.539929107567e-1 4.147919411482e-1 5.789825227364e-1 2.725357903459e-1 5.760148684673e-1 5.516336293430e-2 4.849287466030e-2 1.540437297585e-3 4.878556020362e-2 4.878364604847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059398602638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.107961826939e-1 5.369775829526e-1 4.154170333359e-1 7.105951737174e-1 3.947856949119e-1 5.725067279541e-1 2.810066161680e-1 5.516743174376e-1 5.017218796979e-2 4.442872783199e-2 1.747971240864e-3 4.051661418975e-2 4.877377223472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045271964139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.161963610554e-1 5.377907927211e-1 4.160199171375e-1 7.194046709757e-1 3.998845383178e-1 5.692562463522e-1 2.626662838681e-1 5.443250490411e-1 5.028031147704e-2 4.169963303615e-2 1.493430782040e-3 3.877554238289e-2 4.747918699201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011417434065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.186357792573e-1 5.422754826950e-1 3.967323155873e-1 7.002095002883e-1 4.039577468885e-1 5.509960724629e-1 2.397900476821e-1 5.721210509335e-1 4.874239700386e-2 4.181733922675e-2 1.152560911760e-3 4.619923966994e-2 4.878790145798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023322724741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203161490059e-1 5.408906047797e-1 3.896841526477e-1 7.023097053352e-1 4.033205422508e-1 5.556986377595e-1 2.500543656279e-1 5.707166093485e-1 5.023391014981e-2 4.105371729448e-2 1.538499354510e-3 4.933217474477e-2 4.817365644282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990024872535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.253584497326e-1 5.144791857092e-1 4.225655661132e-1 8.289798767022e-1 4.215525577856e-1 4.017261440735e-1 1.698972437596e-1 4.887254910611e-1 6.699992783379e-2 3.077417956617e-2 1.101148150666e-2 4.772703692971e-2 6.022773176182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956397728112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804573698332e-1 5.350526763865e-1 3.932615013197e-1 7.597003261125e-1 4.099916256342e-1 4.557816986335e-1 1.878115542740e-1 5.271464810717e-1 6.112165143192e-2 3.330122132306e-2 7.652980149718e-3 4.610266610715e-2 5.901597583461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073502274922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026350571597e-1 5.495393821816e-1 4.306605740292e-1 6.521150684627e-1 4.046181790612e-1 5.622332062716e-1 2.791914559458e-1 5.902117045499e-1 5.452810153439e-2 4.471773058775e-2 1.755450190560e-3 4.909811480659e-2 5.219825014145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972492735589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973404119548e-1 5.199366705418e-1 4.069843472653e-1 7.926297415795e-1 4.277199501705e-1 5.045783345365e-1 1.718842285690e-1 4.419182608382e-1 5.272154773257e-2 5.123093546102e-2 6.586884843471e-3 3.098957932782e-2 6.797184276835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973996847126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908601335512e-1 5.257266546797e-1 4.000294101338e-1 7.990088546727e-1 4.029133467912e-1 4.444788614691e-1 1.819963611910e-1 5.236900921686e-1 6.242186447693e-2 3.342017495669e-2 7.387527840771e-3 4.466767423881e-2 5.739589095534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964044570274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016348677633e-1 5.237649172360e-1 3.898157227597e-1 7.941496654661e-1 4.146014014235e-1 4.392184290628e-1 1.820415103549e-1 5.128369360074e-1 6.061391607348e-2 3.413498638734e-2 8.502383825837e-3 4.543778857184e-2 5.729204534225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988997621950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061107188167e-1 5.137797160608e-1 4.234385876841e-1 8.024862228963e-1 4.308647561215e-1 5.043504411177e-1 1.612460826906e-1 4.456260593975e-1 5.013437212511e-2 5.008938884549e-2 5.846297155773e-3 2.883096713410e-2 6.619401190448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063461841945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053247291456e-1 5.473972964636e-1 4.269670918380e-1 6.672266762517e-1 4.099310958946e-1 5.658499413199e-1 2.696288739210e-1 5.754036153537e-1 5.344976911396e-2 4.350484591796e-2 1.284841110296e-3 4.819717348388e-2 4.929589213072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049736258576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.117587958808e-1 5.401365224579e-1 4.146042741507e-1 6.834962871240e-1 3.836123990129e-1 5.866928623148e-1 2.771576325422e-1 5.599296235868e-1 5.265951570094e-2 4.815523306572e-2 1.443895306309e-3 4.163549641660e-2 4.845372101609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061512891973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.090665730350e-1 5.406324125150e-1 4.276275294824e-1 6.912047892818e-1 4.061330306297e-1 5.740497323739e-1 2.783269285345e-1 5.508622793445e-1 5.123461477034e-2 4.366543717242e-2 1.704313475179e-3 4.057416623383e-2 4.643108512434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043375412884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.144484160277e-1 5.412023645585e-1 4.153069072205e-1 6.934305080626e-1 4.140843037045e-1 5.516553427073e-1 2.594522290381e-1 5.636909626422e-1 4.933739617444e-2 4.642120890628e-2 1.432378524414e-3 4.478239960205e-2 4.813099571598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009103900871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.229274729603e-1 5.366922051298e-1 3.582274946814e-1 7.419191127432e-1 4.328301910421e-1 5.710728024044e-1 2.440262279905e-1 5.148182134670e-1 5.205734512371e-2 4.727947239054e-2 2.328187215406e-3 3.678413189272e-2 4.814104383006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001159931222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.384727091715e-1 5.134949077318e-1 4.637242390778e-1 8.060014708244e-1 3.999310161753e-1 4.613845324428e-1 1.752184385960e-1 3.957949487169e-1 6.722731066055e-2 3.851563481807e-2 2.150306096553e-2 5.574831796787e-2 6.414334407390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987268266836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.186885427184e-1 5.510993371403e-1 3.747174193565e-1 6.902439193288e-1 3.886663698385e-1 5.597838062273e-1 2.460924375585e-1 5.463707453908e-1 6.243810658965e-2 3.988955640001e-2 5.906060999158e-3 4.583344026352e-2 5.753852502440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035153141883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027655126738e-1 5.479773772581e-1 4.167585209367e-1 6.667195071491e-1 4.100571705686e-1 5.199448428824e-1 2.788677861667e-1 5.874568770347e-1 4.955765750656e-2 4.046752663237e-2 2.368467875023e-3 5.263455409091e-2 5.957734110767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960532329611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.298041361786e-1 5.212661925976e-1 3.683934652747e-1 8.081226804483e-1 4.330156590450e-1 4.498007381636e-1 1.797154270920e-1 4.243526034794e-1 6.195885138305e-2 6.577724568474e-2 1.803213898476e-2 2.699325281885e-2 7.329993846071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966053956231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635014721526e-1 5.420706722757e-1 4.306876271345e-1 7.440733360422e-1 3.937459160694e-1 4.658380485183e-1 1.958815634046e-1 5.206629678905e-1 5.978795776228e-2 3.426167647661e-2 7.880196841134e-3 4.663049800386e-2 6.103202365956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962553357677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838564758430e-1 5.365950280354e-1 3.756186881125e-1 7.640602946385e-1 4.410974622894e-1 5.463696307162e-1 1.964303361651e-1 4.008208309845e-1 5.840562138906e-2 5.843784073834e-2 1.067828993354e-2 2.514456814844e-2 6.503829068337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033421142227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860449822977e-1 5.262523163367e-1 4.332381295938e-1 7.658929939139e-1 4.438861258880e-1 4.906959601291e-1 1.727246725719e-1 4.850784045527e-1 7.546828018156e-2 3.703134520399e-2 7.870542972387e-3 4.718952812144e-2 6.204786046381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985955375291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027957229937e-1 5.217495393231e-1 4.313396732253e-1 7.972205677965e-1 4.217962687826e-1 4.491932234967e-1 1.680538940261e-1 5.023989873528e-1 5.927465024528e-2 3.197800709564e-2 6.479883707071e-3 3.813196661525e-2 5.554299063045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962257093964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888662935352e-1 5.311630270843e-1 4.191443271618e-1 7.404912977797e-1 4.350590978271e-1 5.105985212894e-1 1.741221021236e-1 4.379896282732e-1 5.506547186385e-2 5.858559999754e-2 8.512084695331e-3 2.798237867746e-2 7.467726365553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.108702382899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804102138819e-1 5.172127369443e-1 4.229001517757e-1 7.917351126753e-1 4.148146882166e-1 4.914295300576e-1 2.223500878502e-1 4.829073515859e-1 1.001970029501e-1 3.987253363121e-2 1.369795669738e-2 6.066968995704e-2 7.050532667538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.107435732937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082341614690e-1 5.103360528648e-1 4.179042122532e-1 7.810285807696e-1 4.431616613867e-1 4.387395628404e-1 2.201128723357e-1 4.852209364269e-1 1.002284700042e-1 4.305856080211e-2 2.107946038323e-2 6.608068073228e-2 7.225052066880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973844083857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.094765408277e-1 5.254402561577e-1 4.135372179052e-1 7.730900400563e-1 4.127376734254e-1 3.995389543899e-1 1.874325944865e-1 5.058362672165e-1 7.518569691277e-2 3.518484744381e-2 1.613168691678e-2 5.778431339030e-2 6.246799472822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067875639398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015827777120e-1 5.455554454596e-1 4.342863288402e-1 7.027865514797e-1 4.104724703841e-1 5.389986314723e-1 2.764336776815e-1 5.629526788169e-1 5.529414155969e-2 3.954977769456e-2 2.908851742690e-3 4.734590977606e-2 4.970839677831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.104421248458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773597827395e-1 5.223757742185e-1 4.122632777392e-1 7.689994781531e-1 4.246792516803e-1 4.966981823355e-1 2.280080520354e-1 4.786132897813e-1 1.005676989993e-1 4.205229377553e-2 1.487451575212e-2 6.390541186077e-2 7.402423938780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951740355192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652807270839e-1 5.394101627023e-1 3.598847105628e-1 7.538404388514e-1 4.301179615649e-1 5.556806431951e-1 2.167138990370e-1 4.038286057094e-1 5.769397666117e-2 6.553536405533e-2 1.133642182653e-2 2.703657694722e-2 6.538086699484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067898218391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.084582189077e-1 5.371453079145e-1 4.205883935646e-1 6.903126250969e-1 4.028884911306e-1 5.803242203952e-1 2.884183862065e-1 5.498746131774e-1 5.071405914863e-2 4.795041363668e-2 1.561106761480e-3 4.265903310117e-2 4.700334934919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029360492124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176240034225e-1 5.414900059312e-1 3.998069626852e-1 6.955689479520e-1 4.110838154677e-1 5.527081601575e-1 2.538898490443e-1 5.673471884011e-1 5.047914034061e-2 4.410824096047e-2 1.406812895781e-3 4.651441803824e-2 4.733294682797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952297572760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720176213645e-1 5.398354615898e-1 3.613015410284e-1 7.589055105867e-1 4.264996047993e-1 5.384346426256e-1 2.175557341719e-1 3.984003014997e-1 5.972566196164e-2 6.956248067040e-2 1.396550208483e-2 2.571961600811e-2 7.037389436912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.128114820289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916439876966e-1 5.086161530384e-1 4.298779483990e-1 7.794173850959e-1 4.329175973865e-1 4.843981708262e-1 2.354286726761e-1 4.634599428352e-1 9.852841616345e-2 4.118014752371e-2 1.931318188319e-2 6.647406527725e-2 7.685915148726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973417147206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166974774563e-1 5.200320591566e-1 4.104397739570e-1 8.134950969059e-1 4.294723494172e-1 3.984699661893e-1 1.763567399007e-1 4.950015782686e-1 6.529582486370e-2 3.024185836487e-2 1.072052006520e-2 4.755893751783e-2 5.963496514258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986620058065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010894221650e-1 5.188321933099e-1 4.293729645466e-1 7.946108054320e-1 4.402730894738e-1 5.018432220026e-1 1.633249535321e-1 4.322250535461e-1 5.342838503752e-2 5.160120295474e-2 6.041553361913e-3 2.898061045797e-2 6.499660224451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.110506838547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956953498300e-1 5.101955310647e-1 4.320883950948e-1 7.842849794992e-1 4.368406442028e-1 4.823074085078e-1 2.210646087566e-1 4.536958280778e-1 9.613305257456e-2 4.053070436393e-2 1.711969922810e-2 6.302878913451e-2 7.752184821252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077091165951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712665508631e-1 5.337611897371e-1 4.166026904476e-1 7.750151810463e-1 4.073529484924e-1 5.157477649954e-1 2.176126374885e-1 4.653085017683e-1 8.762021791630e-2 4.089890318457e-2 1.220371175090e-2 5.899333805490e-2 7.470753020588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975767670470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809256273647e-1 5.282399177196e-1 4.079793194849e-1 7.878192397047e-1 4.094594303782e-1 4.487020530657e-1 1.831332315998e-1 5.279867186133e-1 5.885175006125e-2 3.348381563818e-2 6.410035347992e-3 4.562415827104e-2 5.715237322063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057497249983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048972153084e-1 5.434461556259e-1 4.331164105315e-1 6.838921444791e-1 4.105425186559e-1 5.515035401632e-1 2.680471809826e-1 5.726197328131e-1 5.191876567376e-2 3.941149997644e-2 1.745912014167e-3 4.834406216388e-2 4.801211159524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.089233911334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749273848194e-1 5.255135173474e-1 4.298832724335e-1 7.877299064069e-1 3.977351605095e-1 4.861949747434e-1 2.177761441143e-1 4.890301873068e-1 9.622578589458e-2 3.939200531245e-2 1.251435059587e-2 6.184030007049e-2 7.047092177915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950573584608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646769608524e-1 5.413378917536e-1 3.609704103085e-1 7.475655621538e-1 4.315383148051e-1 5.448476104383e-1 2.179456565360e-1 4.064511654008e-1 5.831977694307e-2 6.680456053602e-2 1.288255369312e-2 2.742516912746e-2 6.980795206024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.074304411584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043975955623e-1 5.408333837599e-1 4.204284574405e-1 6.835236013269e-1 4.002603428909e-1 5.771190926010e-1 2.932553103009e-1 5.609158829088e-1 5.206986544310e-2 4.683734521012e-2 1.784726673504e-3 4.328003135809e-2 4.959877610859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007651500042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.148646149946e-1 5.446388728721e-1 3.957532551202e-1 6.958458482800e-1 3.993696198826e-1 5.480924094902e-1 2.502779785650e-1 5.601177610841e-1 5.413227441446e-2 4.891416442035e-2 1.898809204834e-3 4.636261353682e-2 4.738327817685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961253697352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632704353995e-1 5.447926784234e-1 3.642300904821e-1 7.534550955629e-1 4.312173542324e-1 5.685928767963e-1 2.111643188030e-1 4.105917097750e-1 5.743550006135e-2 5.728194003768e-2 9.454681800978e-3 2.790809852295e-2 6.185891745402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.120408012463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089828218199e-1 5.031414662984e-1 4.254758395337e-1 7.867075963692e-1 4.461428905756e-1 4.282344507934e-1 2.191059064632e-1 5.016824820395e-1 1.013502791395e-1 4.162673190955e-2 2.038312156121e-2 6.709500021771e-2 7.047942574260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996408266549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.587687001485e-1 5.005766484723e-1 4.147823621217e-1 8.613530488997e-1 4.204972876567e-1 3.570570353676e-1 1.646996495706e-1 4.853955536664e-1 7.266111150910e-2 3.020988600442e-2 1.629550979935e-2 5.122341864958e-2 6.288805468350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961572163434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822221889154e-1 5.354977399036e-1 4.067414375486e-1 7.446935058506e-1 4.295955609678e-1 5.128505023544e-1 1.804742453397e-1 4.412246392871e-1 5.706034310287e-2 5.799035614367e-2 8.663508060954e-3 3.060258217346e-2 7.395555378613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018563641718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.539967070581e-1 5.532574120417e-1 4.036146926914e-1 7.092422572857e-1 4.337363150418e-1 4.823190498274e-1 1.992699701198e-1 5.204420217717e-1 9.118015302617e-2 4.830047236495e-2 1.210261314164e-2 5.246339078960e-2 5.863858655788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067537885839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852803962761e-1 5.218321862970e-1 4.177066989576e-1 8.071179189524e-1 4.280855745295e-1 4.885657601565e-1 1.845349715342e-1 4.942182979540e-1 8.428586719423e-2 3.626681645240e-2 8.888194022482e-3 4.667938188137e-2 6.407582163112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976440756773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851708879291e-1 5.311791582817e-1 4.239774040031e-1 7.702608028083e-1 4.054083811127e-1 4.532752990944e-1 1.799896329886e-1 5.255505950260e-1 6.110770011003e-2 3.618500375575e-2 6.560506411440e-3 4.191217902038e-2 5.586320623153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054475870803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.092437454280e-1 5.439512677608e-1 4.308445932304e-1 6.918927643553e-1 4.164359826508e-1 5.478280155858e-1 2.577803600695e-1 5.715185732288e-1 5.153018994310e-2 3.493234517286e-2 2.061719720833e-3 4.597211021109e-2 5.048420344566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041185594363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935905545128e-1 5.231218091885e-1 4.340728797799e-1 7.867291379126e-1 4.547109110093e-1 4.807625185381e-1 1.654599790938e-1 4.947419034659e-1 7.029348355384e-2 3.378090706440e-2 6.354117938183e-3 4.195310128489e-2 5.561429102043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972284463840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914224538290e-1 5.301086789068e-1 3.994266737208e-1 7.568436964088e-1 4.502616806914e-1 5.538382142905e-1 1.765149382891e-1 4.254945064744e-1 5.331577800400e-2 4.744365301387e-2 6.486092606352e-3 2.577245874885e-2 5.535563885645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014748993771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.137417139202e-1 5.442553453881e-1 4.161594539588e-1 6.979295627621e-1 3.929509689825e-1 5.735104300014e-1 2.471699436438e-1 5.497128995872e-1 5.104004851302e-2 4.085814037894e-2 1.270809418724e-3 3.878626926782e-2 4.736340794840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017906159803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.222236642683e-1 5.437025441569e-1 4.041433816652e-1 6.876228976607e-1 4.196641268181e-1 5.592792307150e-1 2.329836856344e-1 5.608254303231e-1 5.002562969568e-2 4.753467208856e-2 1.308044073113e-3 4.004720146402e-2 4.854565123974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078056563921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.107343278614e-1 5.414769361459e-1 4.478368331203e-1 6.966029579299e-1 4.149862546796e-1 5.482226990438e-1 2.680430728004e-1 5.620475319964e-1 5.288042995575e-2 3.913681920503e-2 2.891050453022e-3 4.238631884587e-2 5.081133188362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022049341429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.245701465774e-1 5.335324916954e-1 4.150922987878e-1 7.360632406157e-1 4.091638786262e-1 5.532372154136e-1 2.395823126605e-1 5.320712388470e-1 4.965410165578e-2 4.267247232211e-2 2.235916516635e-3 3.931208017561e-2 4.486194753543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972064721377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.501670176551e-1 5.423483000176e-1 3.931789066689e-1 7.285197108692e-1 4.400505643753e-1 5.643315179865e-1 2.040013262003e-1 4.663093857519e-1 5.175145631560e-2 4.947267120506e-2 6.643462775726e-3 3.127008507771e-2 4.402031647796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936566501355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.241717375714e-1 5.876587152196e-1 3.950879618375e-1 6.260882077497e-1 4.204881271255e-1 5.097093113788e-1 2.123085485041e-1 5.245603037515e-1 5.630756351217e-2 4.814773896267e-2 3.051947702620e-2 4.700755711036e-2 5.451125160531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944500550648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858721114280e-1 5.377862478280e-1 4.278599647846e-1 7.215361438806e-1 4.295965063052e-1 5.054029309643e-1 1.656526227759e-1 4.731735539693e-1 4.918051549802e-2 5.652235201606e-2 8.264780259248e-3 2.956859739801e-2 5.408422354104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930790063282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.615795532229e-1 5.557489430623e-1 4.344662309637e-1 6.939584391402e-1 4.181556647175e-1 4.632154230835e-1 1.760843402275e-1 5.248766865045e-1 5.270657273344e-2 3.778231095831e-2 1.060566677317e-2 4.833936227066e-2 5.327086962426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956056195773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941734144713e-1 5.412823345629e-1 4.416389456873e-1 6.894472807031e-1 4.223948837918e-1 4.831514403683e-1 1.712960442058e-1 4.943480603488e-1 6.341795407937e-2 3.595452633525e-2 1.650821588978e-2 4.798676804140e-2 5.445632728813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955501539129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794800638700e-1 5.477345870782e-1 4.211797831135e-1 7.292953475866e-1 4.880963110121e-1 5.135279987301e-1 1.687126015072e-1 4.069940435205e-1 5.189846586999e-2 6.072766938111e-2 1.272946398650e-2 2.432805733338e-2 5.079714613972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015747839439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.275611258557e-1 5.361405759870e-1 4.003763072598e-1 7.294950751096e-1 4.165517386381e-1 5.414914963389e-1 2.305847068714e-1 5.523871587003e-1 4.800554615524e-2 3.997627011782e-2 1.910694953073e-3 4.237275821254e-2 4.889438523903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970154664754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022434740844e-1 5.250600595810e-1 4.497986120259e-1 7.723786082066e-1 4.420735980735e-1 4.493909549090e-1 1.597558640031e-1 4.847007193836e-1 4.905885760874e-2 3.313526693843e-2 7.565282771788e-3 4.296071132753e-2 5.203265584008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985021183252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892716959376e-1 5.347501226643e-1 4.552725511955e-1 7.491017277699e-1 4.578067893707e-1 4.652149337822e-1 1.495183871427e-1 4.778527812104e-1 5.555987782062e-2 3.316289724848e-2 1.035444582246e-2 5.449455902827e-2 5.266041425838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019442339810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813301219960e-1 5.235428346502e-1 4.254392750532e-1 7.664987098334e-1 4.477990131489e-1 4.980318557088e-1 1.787524150986e-1 5.109873191144e-1 5.223935816084e-2 3.678642610885e-2 6.400928199588e-3 4.146514687407e-2 5.016893586301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060441029803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.107990081203e-1 5.445351513774e-1 4.408101192945e-1 6.888583769669e-1 4.089505332750e-1 5.528660351759e-1 2.542761548325e-1 5.681293358052e-1 5.321873966378e-2 4.106227094497e-2 2.166697444282e-3 4.332603762975e-2 5.144256927240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020259170693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.231431710988e-1 5.349630254030e-1 4.091478726533e-1 7.442141682378e-1 4.096857609832e-1 5.598431290036e-1 2.343830123875e-1 5.306348487001e-1 5.088555104904e-2 3.866451227020e-2 1.574222125475e-3 3.775013099698e-2 4.536976578411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965144417563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671202931116e-1 5.332585192335e-1 3.905176671428e-1 7.175443536211e-1 4.441336160014e-1 5.645311751796e-1 1.878205649322e-1 4.771598818614e-1 5.012874092177e-2 4.894839285910e-2 3.915824464001e-3 3.474733774354e-2 4.531805049135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010896224349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549286869201e-1 5.383009680193e-1 4.206300292710e-1 7.479064797911e-1 4.384550941950e-1 4.936248013423e-1 1.905434821022e-1 5.285112307804e-1 5.140927063560e-2 4.149004729208e-2 9.090596613050e-3 4.470765143286e-2 5.129788595395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954587918928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869304977890e-1 5.368789934372e-1 4.285357220339e-1 7.390376614901e-1 4.393205644768e-1 5.089303263732e-1 1.615196700007e-1 4.623621863357e-1 4.957872290779e-2 5.209959516597e-2 8.142822814473e-3 2.858294955703e-2 5.266820654579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941235343590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774773926569e-1 5.415698315771e-1 4.261130638488e-1 7.257677559344e-1 4.119169231683e-1 4.852007049691e-1 1.671599722545e-1 5.160883272717e-1 5.196867491993e-2 3.588893702495e-2 6.629954779759e-3 4.467812388488e-2 5.077568129958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007965074906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817529442006e-1 5.273028097560e-1 4.414580530014e-1 7.760700466830e-1 4.475258516863e-1 4.744582672785e-1 1.662891514576e-1 4.925925802073e-1 5.446712795753e-2 3.251304499589e-2 8.395387931354e-3 5.358529920345e-2 5.155451054743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940739105286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733560716897e-1 5.527855313037e-1 4.059679655297e-1 7.010798163068e-1 4.777411246792e-1 5.235443406205e-1 1.682842469148e-1 4.362518391365e-1 5.038164419501e-2 5.829279277859e-2 1.223363018737e-2 2.950137640885e-2 5.131872553511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027409093757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.237490929684e-1 5.340076346016e-1 4.024566211005e-1 7.400053275725e-1 4.100578418150e-1 5.403331858132e-1 2.461140656222e-1 5.501889966075e-1 5.043947634376e-2 4.098864606704e-2 1.777522258509e-3 3.885886301677e-2 4.843181997034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928942707762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887325178912e-1 5.479915773933e-1 4.367504695705e-1 7.068498775144e-1 4.302095048787e-1 4.398306085550e-1 1.657352867232e-1 5.087564622270e-1 5.109296774796e-2 3.800454589384e-2 1.312693766069e-2 4.798496097510e-2 5.387699073138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979316486393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744675379586e-1 5.457546236244e-1 4.505417067351e-1 7.175016534871e-1 4.340428102404e-1 4.581028673759e-1 1.743950361384e-1 4.987271453454e-1 5.898274382882e-2 3.895616363616e-2 1.717763981422e-2 5.624089771183e-2 5.442566049648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986940133025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.522290265160e-1 5.521644455362e-1 4.155016122654e-1 7.129354420730e-1 4.247337690994e-1 4.938642202230e-1 1.959735946705e-1 5.339363892042e-1 5.439032636074e-2 4.379578616062e-2 1.180715198054e-2 4.248785518083e-2 5.312051375439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073994693356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.089459949881e-1 5.445554536461e-1 4.566814947004e-1 6.968573612734e-1 4.116965531043e-1 5.371460656860e-1 2.666334339535e-1 5.612675813174e-1 5.513054330190e-2 3.882860948985e-2 3.240813833268e-3 4.109858657298e-2 5.191220148849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022391835696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.190388553776e-1 5.387957872136e-1 4.122067301911e-1 7.275919311840e-1 4.129696978800e-1 5.613764127926e-1 2.383613545906e-1 5.326197716918e-1 5.100013051239e-2 4.168104355178e-2 1.788935477524e-3 3.997335763514e-2 4.498782759776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968274398418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.638939146807e-1 5.328294482195e-1 3.896407061905e-1 7.190423310460e-1 4.475628251432e-1 5.626853916812e-1 1.901140448197e-1 4.759956457459e-1 4.946588506557e-2 4.968657798081e-2 4.267281671226e-3 3.790345464763e-2 4.518689152620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040352398711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835790693051e-1 5.133228153132e-1 4.304655946775e-1 8.014795378934e-1 4.442718509402e-1 4.953711018322e-1 1.873538031478e-1 5.027381586083e-1 5.158506997967e-2 3.541319275523e-2 6.318998478701e-3 3.969771337007e-2 4.875549240989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937472668715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847626939521e-1 5.437860787896e-1 4.255053279610e-1 7.100796571141e-1 4.425771857321e-1 5.085599635773e-1 1.562843420180e-1 4.681440870570e-1 4.957041587807e-2 5.384845136045e-2 1.010412372361e-2 2.821056699578e-2 5.603977455589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912484075397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658331834088e-1 5.597701034114e-1 4.181695307825e-1 6.833652418030e-1 4.121840426697e-1 4.820054640111e-1 1.772251324829e-1 5.080750135804e-1 5.535618884147e-2 3.500716123914e-2 1.257310739698e-2 5.096908815313e-2 5.195081761625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972712565155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764133085670e-1 5.462486718444e-1 4.422846534130e-1 7.288767080363e-1 4.612153392620e-1 4.574541295319e-1 1.579992929248e-1 4.866674995942e-1 5.535099370398e-2 3.649879898185e-2 1.323603713786e-2 5.658547776250e-2 5.388165439491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951905377583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926685082642e-1 5.390357013836e-1 4.239386931019e-1 7.212716358244e-1 4.844591490865e-1 5.083201570581e-1 1.618721295189e-1 4.256570272379e-1 5.163168157180e-2 5.614051881556e-2 1.101889861380e-2 2.527115506922e-2 5.062012203757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025719197028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.317281300808e-1 5.311205837436e-1 4.002355906256e-1 7.589487108398e-1 4.221309310161e-1 5.417478575672e-1 2.281402741166e-1 5.390296834158e-1 4.806067572585e-2 3.707972098823e-2 1.865057941899e-3 3.754238012858e-2 4.808960083777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954804174480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951896233770e-1 5.356959010720e-1 4.556547838463e-1 7.321742771797e-1 4.366683157303e-1 4.557325808845e-1 1.571328625096e-1 4.945857532359e-1 5.136718388599e-2 3.315059035717e-2 8.825684929797e-3 4.692706580746e-2 5.169955166434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976586783204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990683484201e-1 5.295812381384e-1 4.608349090293e-1 7.491228549794e-1 4.626453456866e-1 4.552653015738e-1 1.475039371186e-1 4.759717633950e-1 5.302204078529e-2 3.206614842707e-2 8.919231355682e-3 4.972169619258e-2 5.286396810208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029472568336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748984793638e-1 5.195515387788e-1 4.194356836201e-1 7.621982602807e-1 4.481011177921e-1 5.145283734362e-1 1.948898763905e-1 5.135928514536e-1 4.995422801297e-2 3.661335988410e-2 5.891789230340e-3 4.002617957431e-2 4.979083051831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920602517236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611946749168e-1 5.827024456990e-1 4.643061438373e-1 6.510028705569e-1 4.526239812229e-1 4.349357916374e-1 1.633283079663e-1 4.984303714408e-1 4.769467570888e-2 3.906760532956e-2 2.619575241458e-2 4.813005652105e-2 5.098983998423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965622559875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727975322377e-1 5.427921054290e-1 4.445263353452e-1 7.271018792332e-1 4.501291753755e-1 5.146673171714e-1 1.706500252890e-1 4.619734721961e-1 5.096482396612e-2 4.565616361123e-2 9.401522506504e-3 2.987843559725e-2 4.508377191668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025818497464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600981531492e-1 5.213022517849e-1 4.442921047090e-1 7.692980006123e-1 4.137187631299e-1 5.217826598728e-1 1.988530934353e-1 5.258783757916e-1 4.831716079267e-2 3.513729068266e-2 2.988724704668e-3 3.526516460533e-2 4.888675419369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000330511255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.436060191112e-1 5.297571777805e-1 4.324374305840e-1 7.455491834176e-1 4.101536245288e-1 5.243095519585e-1 2.054709725121e-1 5.345975944504e-1 4.687629212943e-2 4.024317701967e-2 1.766820907809e-3 3.876910010668e-2 4.679356674829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054539228007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.302512304948e-1 5.291318452153e-1 4.419723370032e-1 7.407260947566e-1 4.211252177789e-1 5.348998304438e-1 2.396229477712e-1 5.364745913974e-1 4.842451764914e-2 3.797628125675e-2 2.660239364440e-3 4.289311870647e-2 4.838097616929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011353767635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.562819747796e-1 5.203264612871e-1 4.318998049997e-1 7.562431950067e-1 4.315217576511e-1 5.229186083602e-1 2.108722005731e-1 5.080784249203e-1 4.970498667246e-2 4.008967155886e-2 3.038871503081e-3 3.514063745413e-2 4.523717286836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008218284800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.438204148822e-1 5.305993360764e-1 4.350028063612e-1 7.534621737693e-1 4.119086034626e-1 5.238008250344e-1 1.992064138610e-1 5.344037746527e-1 4.876784818719e-2 4.166695794706e-2 1.593259898197e-3 3.754802791744e-2 4.643784275086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032697583537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.441402491647e-1 5.316383348006e-1 4.464990125219e-1 7.431935818007e-1 3.983529953851e-1 5.158164200816e-1 2.177796943060e-1 5.536989872648e-1 4.888440837329e-2 3.653329216083e-2 2.403010682254e-3 3.979158755692e-2 5.396600943859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945208288935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675665813255e-1 5.524408596770e-1 4.586647171484e-1 7.068595870392e-1 4.211684564631e-1 4.781461467716e-1 1.719884010717e-1 4.954986102031e-1 5.055262226881e-2 3.454487492239e-2 1.039336687718e-2 4.845541879064e-2 4.892864637651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020135499741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.449104649009e-1 5.231321272121e-1 4.106586193124e-1 7.628206482065e-1 4.320785784868e-1 5.320275564366e-1 2.180564569000e-1 5.245954558653e-1 4.938031399459e-2 3.543634113213e-2 2.574933194369e-3 3.753524452467e-2 4.692875957478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987973265073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.518217205014e-1 5.308198633508e-1 4.179095547767e-1 7.353579497271e-1 4.096001786026e-1 5.320384030226e-1 1.951778413847e-1 5.378244057827e-1 4.722938854943e-2 4.108576888202e-2 1.732571194853e-3 3.892488761518e-2 4.845073168346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994635029479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.490802731484e-1 5.296190230141e-1 4.238764420149e-1 7.483931435947e-1 4.024745617047e-1 5.218626659191e-1 1.999059633891e-1 5.452781572285e-1 4.590536888409e-2 3.643206513842e-2 1.788615144329e-3 4.039277104043e-2 4.962597925812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912401523561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762403659292e-1 5.679286846350e-1 4.636472825939e-1 6.679892022844e-1 4.284378609020e-1 4.849927204251e-1 1.599293454144e-1 4.544740893008e-1 5.329746187337e-2 3.646071219567e-2 2.008047100079e-2 5.081900956993e-2 4.810431743628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929083345671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937415967612e-1 5.661014014744e-1 4.653705356081e-1 6.756628951080e-1 5.001573324108e-1 4.573993723510e-1 1.417223325132e-1 4.273385972850e-1 4.963286225557e-2 5.419516804016e-2 2.124904647529e-2 2.856872335300e-2 4.794348203568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026390134447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634874081278e-1 5.195289457476e-1 4.622292185688e-1 7.712770627264e-1 4.167810336702e-1 4.802259005750e-1 2.011209222123e-1 5.413771191582e-1 4.475509922791e-2 2.625643177327e-2 3.641107772071e-3 4.305412415784e-2 5.265576072978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001088772270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.381185077667e-1 5.326914444312e-1 4.306083836971e-1 7.407788770194e-1 4.057094249734e-1 5.205169837853e-1 2.105498932999e-1 5.459930712445e-1 4.648780414901e-2 3.795036810958e-2 1.728995703361e-3 4.152002501945e-2 4.843499307081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040111414542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.327657165287e-1 5.304919753590e-1 4.315870899935e-1 7.363710678744e-1 4.214463747572e-1 5.393722713945e-1 2.316973094850e-1 5.360373694915e-1 4.938643086560e-2 3.688673403230e-2 2.216802082615e-3 4.255843703616e-2 4.929383564113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002587485906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.477336919849e-1 5.262764638422e-1 4.085863373578e-1 7.462757653853e-1 4.391159361272e-1 5.435498581388e-1 2.119818738021e-1 5.066102227063e-1 5.123627057475e-2 3.961984967558e-2 2.549087151919e-3 3.354579535393e-2 4.550633380470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007695574526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.400488067359e-1 5.331386708321e-1 4.374644819397e-1 7.379205293659e-1 4.144782963011e-1 5.266125073364e-1 2.053646147134e-1 5.365015132471e-1 4.820050074284e-2 3.922945868296e-2 1.686612621725e-3 4.040673229414e-2 4.664284971265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034646655839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.436435440537e-1 5.295669237552e-1 4.397591836322e-1 7.518827454117e-1 3.987356213282e-1 5.171165718302e-1 2.220976508929e-1 5.515649137332e-1 4.876369607003e-2 3.797977080775e-2 2.238790739134e-3 3.799708013315e-2 5.330016345156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920752296569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737142070523e-1 5.693042044452e-1 4.659727746480e-1 6.727022004734e-1 4.435894185715e-1 4.681112968156e-1 1.613927338763e-1 4.538146567251e-1 5.130062168475e-2 3.717984528707e-2 2.330787578283e-2 5.173209640287e-2 4.863036480419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015220161087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.517559130998e-1 5.221158351074e-1 4.177128618118e-1 7.572432480428e-1 4.399787881544e-1 5.329939028297e-1 2.142898942117e-1 5.064590594290e-1 5.188984283474e-2 3.817427984362e-2 2.887662843180e-3 3.399095810229e-2 4.572791477675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992774346134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.484315512624e-1 5.312581038125e-1 4.228069221438e-1 7.360146815569e-1 4.076263614569e-1 5.335235846028e-1 1.998089825088e-1 5.363636445257e-1 4.798299936125e-2 4.054112936335e-2 1.696537312532e-3 3.858334991582e-2 4.813649831145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000440441195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.502283453025e-1 5.300418900533e-1 4.313402479145e-1 7.428944520893e-1 4.111895139033e-1 5.188313725556e-1 1.986115341974e-1 5.426969616943e-1 4.679202426666e-2 3.714011522832e-2 1.811769286315e-3 4.077504570742e-2 4.808716899631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954821381519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661594643147e-1 5.460819714695e-1 4.521983608544e-1 7.193378950904e-1 4.194989155542e-1 4.811813497882e-1 1.742540441817e-1 5.088695146208e-1 4.928955868737e-2 3.751743173128e-2 7.693981907135e-3 4.415053592805e-2 4.858835739073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935769361875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866754241732e-1 5.624336444664e-1 4.603093904597e-1 6.849267408332e-1 4.755731435074e-1 4.713511206738e-1 1.479895908386e-1 4.417316298600e-1 4.997699383991e-2 5.703515903104e-2 1.860478695444e-2 2.989865321775e-2 4.926308401975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034010573326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656482090883e-1 5.138156601020e-1 4.538177655190e-1 7.962075796245e-1 4.171698803987e-1 4.878775013227e-1 2.009199217174e-1 5.323979039034e-1 4.544780650222e-2 2.862642533589e-2 3.039538536827e-3 3.830580102214e-2 5.073658025258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004012337577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.348868490935e-1 5.364201318959e-1 4.313844835093e-1 7.277819941312e-1 4.144612168000e-1 5.260746835035e-1 2.101193437415e-1 5.414098192986e-1 4.639165247387e-2 4.010125151356e-2 1.736689153292e-3 4.395323910209e-2 4.929098336106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046432927854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.367929596253e-1 5.280728527721e-1 4.457692717123e-1 7.580593348098e-1 4.164300764706e-1 5.330770280685e-1 2.242218580564e-1 5.312080855984e-1 5.018451727356e-2 3.307280447003e-2 2.415124483447e-3 3.891629768163e-2 4.821271683226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011014704266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.383739178254e-1 5.310006251943e-1 4.070311792371e-1 7.391825689388e-1 4.290904770901e-1 5.373030974959e-1 2.168940782347e-1 5.359094887499e-1 4.790581794310e-2 3.806223063064e-2 2.199244867952e-3 3.987233043176e-2 4.818964762607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015789329220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.343493731355e-1 5.324258261562e-1 4.399685400636e-1 7.432110358183e-1 4.052203323771e-1 5.226068045777e-1 2.159201311544e-1 5.471504353686e-1 4.744049236801e-2 3.876018177688e-2 1.776234883692e-3 3.906867837733e-2 4.789126316272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009632848161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.493470617981e-1 5.336716184856e-1 4.645932318010e-1 7.422455676798e-1 3.967969906261e-1 4.593744976336e-1 2.092222841801e-1 5.671408174728e-1 4.566514456806e-2 3.310744573896e-2 2.995716284852e-3 4.763087212649e-2 5.784159976505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986888288290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837549383481e-1 5.214382804821e-1 4.380229505281e-1 7.525697511341e-1 4.249896535390e-1 4.916207072026e-1 1.801251982172e-1 5.186988597004e-1 4.769213965131e-2 3.723856436607e-2 4.232473079835e-3 3.861805983106e-2 4.788671221034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993758391597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.462586385059e-1 5.312093235107e-1 4.129277904583e-1 7.369330049373e-1 4.178367936225e-1 5.302626776030e-1 1.986735207781e-1 5.425945836040e-1 4.854784910217e-2 3.650789303093e-2 1.740016954107e-3 4.170575864384e-2 4.856054084655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003874687244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.545816339697e-1 5.257579613107e-1 4.178109709944e-1 7.680949838111e-1 4.015241888939e-1 5.278446185909e-1 1.995476302784e-1 5.351886093248e-1 4.747572649974e-2 3.643918054185e-2 1.872661725569e-3 3.750343465748e-2 5.023308664540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988952638189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.540238169720e-1 5.279586374404e-1 4.127812004736e-1 7.536841587826e-1 4.048416779895e-1 5.215515474251e-1 1.963844794046e-1 5.459752890606e-1 4.455738261610e-2 3.473623162916e-2 1.803096979420e-3 4.106598605298e-2 4.958913336346e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.197322464361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.612837501818e0 1.859895822758e-1 1.437472101451e0 1.545408608969e0 1.559385342008e0 -2.166693790138e-2 -1.160740256778e-1 -4.992809121360e-2 7.504479761799e-3 1.283816919565e-2 6.028330511417e-3 1.079963806193e-2 6.727765101313e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.206684764925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.636490854347e0 1.707177116835e-1 1.409548251104e0 1.758482713355e0 1.406149536385e0 -2.813420622913e-2 -1.778966048684e-1 -1.831313442863e-2 9.725468826326e-3 1.245631208756e-2 5.271019778258e-3 1.356433006856e-2 8.622512815670e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.195599117599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.629027900155e0 1.763844325334e-1 1.387750371826e0 1.729395681038e0 1.431824333527e0 -2.156765694362e-2 -1.677691219727e-1 -1.907441224279e-2 9.853745846542e-3 1.275561369524e-2 5.412198870979e-3 1.306351185786e-2 8.542519408011e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.128528145894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.583890175913e0 2.039918157343e-1 1.292923462902e0 1.995008984495e0 1.108357151555e0 2.879222320241e-2 -1.995204554198e-1 5.150385648873e-2 1.435271686512e-2 1.318693027092e-2 7.511839061973e-3 1.350855886025e-2 1.502088596428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.141740331120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.590166794986e0 1.987876064906e-1 1.269704597033e0 1.988416246150e0 1.178303349629e0 2.320615481312e-2 -2.055071126878e-1 3.645089383393e-2 1.386490583839e-2 1.323860052544e-2 7.150066656865e-3 1.361319915127e-2 1.434502870050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.163301680217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.614524462494e0 1.833274979529e-1 1.193876698643e0 2.030916082703e0 1.257648391840e0 2.304394646460e-2 -2.234249124521e-1 2.360460469609e-2 1.348147408823e-2 1.311385376741e-2 6.479663470845e-3 1.332144775360e-2 1.338846879456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.787752227695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.246493151930e0 4.070517116701e-1 8.657957255684e-1 1.743061634445e0 7.847492703658e-1 2.970541064461e-1 1.527273127385e-3 3.164211375146e-1 3.550838502975e-2 1.726702061208e-2 1.657365187330e-2 1.914038274034e-2 3.710877637176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.739437537536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211630343256e0 4.372282496088e-1 8.679515018904e-1 1.716442386914e0 6.781063739725e-1 2.819768324214e-1 2.710141210354e-2 3.871743131968e-1 3.860926423227e-2 1.848103080323e-2 1.711692884236e-2 1.995348212195e-2 3.766541817328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.752927792065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212253889098e0 4.296195351665e-1 8.625151301080e-1 1.706010003342e0 7.276294973109e-1 3.241208265621e-1 2.427549868727e-2 3.361202133609e-1 3.639099959926e-2 1.730361746833e-2 1.683742456797e-2 2.034201807892e-2 3.950913871528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.739427686365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.246302265889e0 4.214732323606e-1 8.399775918360e-1 1.742753910874e0 6.596289178494e-1 2.934096811869e-1 1.798711860313e-2 3.859574501348e-1 3.830446031954e-2 1.853096256603e-2 1.690541128084e-2 2.040929902121e-2 3.778738444420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.732558153984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226176227100e0 4.318553211421e-1 8.358081436934e-1 1.723563094716e0 6.664990083328e-1 2.928850256219e-1 2.706368308709e-2 3.950961189300e-1 3.910517226855e-2 1.871299651988e-2 1.673152800712e-2 2.081794025838e-2 3.824389430734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.885501736802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.310257763984e0 3.555585841251e-1 9.563349433594e-1 1.776103162434e0 9.372502436311e-1 2.304762260185e-1 -5.040987047189e-2 2.608777204124e-1 3.109521641438e-2 1.649498100839e-2 1.582573960355e-2 1.498593282473e-2 3.065109345876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.719315819010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.056200368727e0 4.812180773957e-1 1.046478051666e0 1.540356138849e0 7.458707002949e-1 2.607665598003e-1 4.681641395341e-2 4.281693903178e-1 2.808073363255e-2 1.591485249439e-2 1.827983976112e-2 1.561484476982e-2 3.554984734862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.775455534713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.151419398943e0 4.429342947891e-1 9.992079707897e-1 1.653927970118e0 7.780715153590e-1 2.398384738314e-1 1.061550562177e-2 3.808485789392e-1 3.244842730516e-2 1.701704252897e-2 1.745931492570e-2 1.663322576768e-2 3.503381579404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.778722111911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.256922652591e0 4.117838495620e-1 9.180809347797e-1 1.750556935987e0 6.989786363564e-1 2.556796100021e-1 6.740937196843e-3 3.539852798931e-1 3.637629848362e-2 1.812908440655e-2 1.683264510459e-2 1.891010442513e-2 3.574514312279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.822795053346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.309642963081e0 3.769470197245e-1 9.096655682631e-1 1.796986148612e0 7.721568251835e-1 2.518297422162e-1 -1.764006300196e-2 3.026301251700e-1 3.358843522238e-2 1.793027980643e-2 1.655860277958e-2 1.804563356187e-2 3.445377272778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.822805662146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.335783305574e0 3.674213859400e-1 8.702475443735e-1 1.798395131916e0 7.883788295516e-1 2.527966335685e-1 -1.667527069219e-2 3.052344879798e-1 3.560505839193e-2 1.758972787642e-2 1.579736962442e-2 1.785008501971e-2 3.438137302215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.825820541584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.239113217757e0 3.962838654489e-1 9.242458276715e-1 1.731067009869e0 8.594349968685e-1 2.543350551682e-1 -1.570579426483e-2 3.200925302468e-1 3.383864914169e-2 1.806076612368e-2 1.637919994267e-2 1.604394341401e-2 3.263127419676e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.291075713878e-1" y3="-1.243056588477e-1" z3="-3.633020015417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.280411857715e0" y3="4.552470264871e-1" z3="-4.376758874279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.244612209341e-1" y3="2.003850577770e0" z3="1.186985310268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.772765225777e-2" y3="2.830106225238e0" z3="8.063543375411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.570892965983e0" y3="-2.084473970148e-1" z3="1.228082971503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.028234284396e0" y3="6.566333501267e-1" z3="1.381527424984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220506414147e0" y3="2.182626371714e0" z3="8.998034626317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479869428237e0" y3="3.034626448007e0" z3="5.075981657964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.984010487736e0" y3="-7.482987693442e-2" z3="-1.129575301587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.881660524287e0" y3="6.003718535141e-1" z3="7.485320866592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685028435846e0" y3="2.073451575885e0" z3="2.140665510507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.763941472282e0" y3="3.022275215219e0" z3="1.031554380357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.274291088277e0" y3="-9.591560448397e-2" z3="-2.362641933067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.108776175642e0" y3="5.063873130392e-1" z3="-4.798976460442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.332448051302e0" y3="1.951158351390e0" z3="1.382988873745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459233951067e0" y3="2.842933721812e0" z3="8.831135159310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.931469833428e0" y3="-2.091531982757e-1" z3="1.211684094929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.379475832381e0" y3="6.570241628889e-1" z3="1.188070064985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.568710653121e0" y3="2.173003471758e0" z3="7.253610108258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838708052284e0" y3="3.030967468229e0" z3="4.673761388404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237379932103e1" y3="-6.989912431994e-2" z3="-1.272943882972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.125206872830e1" y3="5.981172972405e-1" z3="8.715800494351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725025956e1" y3="2.121089169434e0" z3="3.439534850264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217212768491e1" y3="2.870902620324e0" z3="9.590924617360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.463568076598e1" y3="-1.100496529345e-1" z3="-3.787537092073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350522952860e1" y3="5.937309985411e-1" z3="-3.603382026427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353181648120e1" y3="1.904209473080e0" z3="1.233451249777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479108672284e1" y3="2.850402188665e0" z3="7.781250387138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.741721162804e1" y3="-1.653575599588e-1" z3="1.310107445074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572039561667e1" y3="7.662825863189e-1" z3="1.250605060787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592982925030e1" y3="2.199230523472e0" z3="7.880387670525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719430592428e1" y3="3.021086500703e0" z3="4.787906946126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.973877076432e1" y3="-7.775075354532e-2" z3="-1.095596118366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.865184613965e1" y3="5.955143861254e-1" z3="8.902101297825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839411097443e1" y3="2.023436924516e0" z3="1.159107815532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947557033440e1" y3="3.137393874372e0" z3="1.011131375908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222599112542e-1" y3="4.359721632497e0" z3="3.794335232809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231718620909e0" y3="5.074048997506e0" z3="3.737342322086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143258772562e0" y3="6.378605706647e0" z3="-1.160283756869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.833662006289e-3" y3="7.001967002505e0" z3="-2.398260898449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433610797356e0" y3="4.306438328698e0" z3="-6.798455633182e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264658157457e0" y3="4.987132285782e0" z3="-4.635458766835e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.152758660966e0" y3="6.328623609294e0" z3="-7.765645872007e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.270054102596e0" y3="6.957304119338e0" z3="7.261389364362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.760422702580e0" y3="4.416590446613e0" z3="8.275649418524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.586008587149e0" y3="4.922619413218e0" z3="-2.512421749382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651414165863e0" y3="6.199830250583e0" z3="7.857733642089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.089359388834e0" y3="6.960301904842e0" z3="8.914804275826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.509603087010e0" y3="4.374096297028e0" z3="4.707544477956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127813435854e0" y3="5.080424102273e0" z3="4.145319600907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.230989806648e0" y3="6.377247430047e0" z3="-1.300766833530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372583443980e0" y3="7.005765425319e0" z3="-2.590933622028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804799823910e0" y3="4.307713940327e0" z3="-7.284854718161e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639198836221e0" y3="4.985387151209e0" z3="-9.275796817590e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.501071864248e0" y3="6.319712496016e0" z3="-1.936025077035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.652511199200e0" y3="6.922851718317e0" z3="9.144632866808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213553068455e1" y3="4.395567492027e0" z3="6.967829656807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.095963769589e1" y3="4.911679351504e0" z3="-1.836962244237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109093108744e1" y3="6.199802494556e0" z3="7.363613866292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241822101413e1" y3="6.968809428353e0" z3="5.326608111067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.489666772606e1" y3="4.394165038358e0" z3="6.428825182212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349267731346e1" y3="5.119020637619e0" z3="5.719204828598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358635884330e1" y3="6.419368188855e0" z3="-1.050532864147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474429613589e1" y3="7.010378272063e0" z3="-1.182135364554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717468565204e1" y3="4.285558702833e0" z3="-6.363433474443e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603116062153e1" y3="4.984650200165e0" z3="-1.130616934719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.585042096052e1" y3="6.282864598590e0" z3="-4.686019351690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696352595585e1" y3="7.122002739104e0" z3="1.407225738879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948153414408e1" y3="4.419719156367e0" z3="9.158274582624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.830043994351e1" y3="4.880946858413e0" z3="-4.849537241068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.858952752252e1" y3="6.230174884256e0" z3="1.331913029839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.986099176535e1" y3="7.014543209155e0" z3="1.038270311933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.842834531675e-2" y3="8.272728041798e0" z3="8.581560870551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.290425030466e0" y3="9.217168100899e0" z3="5.401539631008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.400501214070e0" y3="1.073251144084e1" z3="5.554699513629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.582549777429e-2" y3="1.152984383722e1" z3="8.243145062016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453902245804e0" y3="8.503733671592e0" z3="3.674728396737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249640095226e0" y3="9.143861113983e0" z3="9.610488601749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355780960665e0" y3="1.080475354929e1" z3="1.124635323987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.572396968711e0" y3="1.132684134788e1" z3="-5.271776049734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942540671918e0" y3="8.524848425836e0" z3="5.355822036339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677053219553e0" y3="9.446292742881e0" z3="7.022681522980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692059412670e0" y3="1.069558564274e1" z3="-1.884012291620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.823422996674e0" y3="1.139478590214e1" z3="-2.025952702623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405279916207e0" y3="8.276278991570e0" z3="8.796616747476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.091609399706e0" y3="9.199819187409e0" z3="8.455745035746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.965478212070e0" y3="1.081098642970e1" z3="9.375561672164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412593728980e0" y3="1.152625626297e1" z3="7.030429514531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.762714609446e0" y3="8.532562802398e0" z3="8.191576741878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634668144119e0" y3="9.244532345257e0" z3="4.066953910320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.735152969242e0" y3="1.076084495993e1" z3="4.711544026389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893712050364e0" y3="1.130465875310e1" z3="-1.569261629149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229427525833e1" y3="8.508013434661e0" z3="3.270046784828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108693777125e1" y3="9.452943816353e0" z3="8.054845499719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104948221027e1" y3="1.070836000873e1" z3="-2.552879237349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213301708633e1" y3="1.141977460199e1" z3="-3.651086865119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478486600096e1" y3="8.261248142422e0" z3="8.342005197252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351543660207e1" y3="9.103730214649e0" z3="8.308430721873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337400353588e1" y3="1.083831060632e1" z3="1.221283152637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481003110871e1" y3="1.154704896574e1" z3="9.176146625110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714929221528e1" y3="8.596949938202e0" z3="1.052747783300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595359220773e1" y3="9.229553227392e0" z3="2.420105186778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.610832422122e1" y3="1.073718156709e1" z3="4.233644994055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726513369129e1" y3="1.129847030290e1" z3="-2.292308928614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967643694238e1" y3="8.517145753667e0" z3="4.291904752654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843407466224e1" y3="9.397156577363e0" z3="5.237496700443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843623507839e1" y3="1.068494966642e1" z3="-1.009727330980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958597176262e1" y3="1.138278983361e1" z3="-1.112825122798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.760147971798e-2" y3="1.281826333152e1" z3="-3.049088068632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246376360264e0" y3="1.344929829031e1" z3="-8.068628074737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.282503349219e0" y3="1.474968893847e1" z3="1.307773410609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.668004343806e-2" y3="1.557984275439e1" z3="1.132313681518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.438338364415e0" y3="1.264628237457e1" z3="1.182171863824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.129728252902e0" y3="1.337749516628e1" z3="1.383487977999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.196694349980e0" y3="1.488548583364e1" z3="9.461926265731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464111254428e0" y3="1.576178191479e1" z3="1.650519114484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.973877540188e0" y3="1.273311968473e1" z3="-1.661278535194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.820873498490e0" y3="1.337378711319e1" z3="1.379737206039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.741785748251e0" y3="1.489931791706e1" z3="1.647350846946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944130748036e0" y3="1.559877060610e1" z3="7.567164644983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.299004215197e0" y3="1.282325081476e1" z3="-1.872949650956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131443603727e0" y3="1.345389587477e1" z3="-2.180532756559e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143108362901e0" y3="1.477038627967e1" z3="6.024281103607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.350934515808e0" y3="1.554958315978e1" z3="1.382036285114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796853735167e0" y3="1.263059587047e1" z3="1.391452399545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.505830201550e0" y3="1.339848856866e1" z3="9.960223780351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.553322332892e0" y3="1.488518345099e1" z3="1.362662399910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.797803171442e0" y3="1.574564256717e1" z3="1.479583368575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234662687734e1" y3="1.273792152518e1" z3="-2.326941672527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.116586415241e1" y3="1.334975033151e1" z3="1.473016784790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579405482e1" y3="1.491031475475e1" z3="1.574383687478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232139133713e1" y3="1.554785840071e1" z3="1.282791566166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466075902609e1" y3="1.283037474636e1" z3="-4.863882776027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349449856833e1" y3="1.345172609535e1" z3="-2.934990952393e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351817563695e1" y3="1.476973684759e1" z3="7.424410473149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471038048808e1" y3="1.561114075925e1" z3="6.570750830000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720205009122e1" y3="1.264391282062e1" z3="1.337620256567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587903423992e1" y3="1.339411130945e1" z3="1.295234965571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590142995366e1" y3="1.491784759787e1" z3="1.668209575059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719974017654e1" y3="1.575618936812e1" z3="1.445118023011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971115564919e1" y3="1.272006122775e1" z3="-2.280677281051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.855338308603e1" y3="1.338254528014e1" z3="1.377265486551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851999225570e1" y3="1.492318234558e1" z3="1.600945386262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968794471970e1" y3="1.562874590357e1" z3="5.267044106760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.339269278043e-2" y3="1.710011808866e1" z3="1.965341177400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.299331688838e0" y3="1.784847876109e1" z3="1.859726382736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239862871853e0" y3="1.920037069571e1" z3="-7.714598115839e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220556031299e-2" y3="1.983732408183e1" z3="-1.878340184303e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445074987483e0" y3="1.709493438920e1" z3="-4.446517983245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.298855535993e0" y3="1.778118035029e1" z3="-4.903698690955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.190757518648e0" y3="1.913229742860e1" z3="-4.961417912885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448345632512e0" y3="1.970853728790e1" z3="-2.255137923520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.772407541867e0" y3="1.705449175261e1" z3="1.809325894007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.619274874421e0" y3="1.777370067063e1" z3="-2.027971455516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707111907541e0" y3="1.914648059782e1" z3="-4.047762901245e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890817682636e0" y3="1.984498475980e1" z3="-2.228020340559e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466806366244e0" y3="1.700746259915e1" z3="1.740268396323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.084416511191e0" y3="1.782118582899e1" z3="2.408239316476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150824933146e0" y3="1.926815342602e1" z3="-5.326559036710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376477473637e0" y3="1.983722751181e1" z3="-8.367198205459e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823070499659e0" y3="1.709452411400e1" z3="-3.845927772415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.671193936676e0" y3="1.779341410565e1" z3="-4.657857258435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.567916879152e0" y3="1.913463631360e1" z3="-8.699847429463e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809508552428e0" y3="1.970452145989e1" z3="-1.809552661849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218925982071e1" y3="1.702104684327e1" z3="1.782351580884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.097943271127e1" y3="1.779252869942e1" z3="-4.499604615629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107608314671e1" y3="1.913766244594e1" z3="-6.284804280782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226794704976e1" y3="1.984152407167e1" z3="-6.271456023849e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.487453924964e1" y3="1.706366463970e1" z3="1.635685433164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358769235062e1" y3="1.781707469976e1" z3="2.055781866230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350456526684e1" y3="1.923969797314e1" z3="-4.000238638927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475365970368e1" y3="1.982790694993e1" z3="-6.505682896364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719505568396e1" y3="1.709660501978e1" z3="-3.906657929194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602355504754e1" y3="1.776801961772e1" z3="-1.105548138775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593000341872e1" y3="1.914163936649e1" z3="-7.016703805127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715995646132e1" y3="1.965740753790e1" z3="-3.958768346265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956639924027e1" y3="1.706899135641e1" z3="8.695294446618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840073426314e1" y3="1.775523402985e1" z3="8.538128576974e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845207980647e1" y3="1.914292760063e1" z3="1.438854541893e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962979143169e1" y3="1.983574143596e1" z3="-6.554059111729e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.815590808783e-1" y3="1.636290217606e1" z3="-1.290859314843e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.255651231749e0" y3="1.662584320826e1" z3="-1.192298506078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.330184737782e1" y3="1.659043778348e1" z3="-1.210209109338e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.409720420076e0" y3="1.426926688453e1" z3="-1.012239439297e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.955404437137e0" y3="1.423717423340e1" z3="-1.032327623410e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.714259857627e1" y3="1.420407001112e1" z3="-1.020346181717e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783851077275e-1" y3="9.896604422246e0" z3="-4.976955925200e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.258122647252e0" y3="9.801974035065e0" z3="-4.871885181181e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.453685512249e1" y3="9.914085137244e0" z3="-4.737579582135e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.713453412565e0" y3="7.844685573214e0" z3="-4.771281163479e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096246881487e1" y3="7.897261146776e0" z3="-4.628831938207e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.824903051201e1" y3="7.591110457861e0" z3="-5.956139265729e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.426544431130e0" y3="3.171214096021e0" z3="-5.428199735780e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.016640221927e0" y3="3.242726310301e0" z3="-5.594591402398e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353765006617e1" y3="3.385385838817e0" z3="-5.225967825644e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.326727435090e0" y3="1.354514557226e0" z3="-5.504178377755e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.725085759591e0" y3="1.342194378228e0" z3="-5.402606565133e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.698892992744e1" y3="1.205021931510e0" z3="-5.635373158299e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1291,-.1243,-.0363;-1.2804,.4552,-.0438;-.9245,2.0039,.1187;.0977,2.8301,.0806;2.5709,-.2084,.1228;1.0282,.6566,.1382;1.2205,2.1826,.09;2.4799,3.0346,.0508;4.984,-.0748,-.0113;3.8817,.6004,.0749;3.685,2.0735,.0214;4.7639,3.0223,.1032;7.2743,-.0959,-.0236;6.1088,.5064,-.048;6.3324,1.9512,.1383;7.4592,2.8429,.0883;9.9315,-.2092,.1212;8.3795,.657,.1188;8.5687,2.173,.0725;9.8387,3.031,.0467;12.3738,-.0699,-.0127;11.2521,.5981,.0872;11.0573,2.1211,.0344;12.1721,2.8709,.0959;14.6357,-.11,-.0379;13.5052,.5937,-.036;13.5318,1.9042,.1233;14.7911,2.8504,.0778;17.4172,-.1654,.131;15.7204,.7663,.1251;15.9298,2.1992,.0788;17.1943,3.0211,.0479;19.7388,-.0778,-.011;18.6518,.5955,.089;18.3941,2.0234,.0116;19.4756,3.1374,.1011;.1223,4.3597,.0379;-1.2317,5.074,.0374;-1.1433,6.3786,-.0116;.0038,7.002,-.024;2.4336,4.3064,-.0068;1.2647,4.9871,-.0005;1.1528,6.3286,-.0078;2.2701,6.9573,.0726;4.7604,4.4166,.0828;3.586,4.9226,-.0251;3.6514,6.1998,.0786;5.0894,6.9603,.0891;7.5096,4.3741,.0471;6.1278,5.0804,.0415;6.231,6.3772,-.013;7.3726,7.0058,-.0259;9.8048,4.3077,-.0073;8.6392,4.9854,-.0009;8.5011,6.3197,-.0194;9.6525,6.9229,.0914;12.1355,4.3956,.0697;10.9596,4.9117,-.0184;11.0909,6.1998,.0736;12.4182,6.9688,.0533;14.8967,4.3942,.0643;13.4927,5.119,.0572;13.5864,6.4194,-.0105;14.7443,7.0104,-.0118;17.1747,4.2856,-.0064;16.0312,4.9847,-.0113;15.8504,6.2829,-.0469;16.9635,7.122,.1407;19.4815,4.4197,.0916;18.3004,4.8809,-.0485;18.5895,6.2302,.1332;19.861,7.0145,.1038;-.0584,8.2727,.0858;-1.2904,9.2172,.054;-1.4005,10.7325,.0555;-.0558,11.5298,.0824;2.4539,8.5037,.0367;1.2496,9.1439,.0961;1.3558,10.8048,.1125;2.5724,11.3268,-.0527;4.9425,8.5248,.0536;3.6771,9.4463,.0702;3.6921,10.6956,-.0188;4.8234,11.3948,-.0203;7.4053,8.2763,.088;6.0916,9.1998,.0846;5.9655,10.811,.0938;7.4126,11.5263,.0703;9.7627,8.5326,.0819;8.6347,9.2445,.0407;8.7352,10.7608,.0471;9.8937,11.3047,-.0157;12.2943,8.508,.0327;11.0869,9.4529,.0805;11.0495,10.7084,-.0255;12.133,11.4198,-.0365;14.7849,8.2612,.0834;13.5154,9.1037,.0831;13.374,10.8383,.1221;14.81,11.547,.0918;17.1493,8.5969,.1053;15.9536,9.2296,.0242;16.1083,10.7372,.0423;17.2651,11.2985,-.0229;19.6764,8.5171,.0429;18.4341,9.3972,.0524;18.4362,10.6849,-.0101;19.586,11.3828,-.0111;-.0776,12.8183,-.0305;-1.2464,13.4493,-.0081;-1.2825,14.7497,.1308;-.0967,15.5798,.1132;2.4383,12.6463,.1182;1.1297,13.3775,.1383;1.1967,14.8855,.0946;2.4641,15.7618,.1651;4.9739,12.7331,-.0166;3.8209,13.3738,.138;3.7418,14.8993,.1647;4.9441,15.5988,.0757;7.299,12.8233,-.0187;6.1314,13.4539,-.0022;6.1431,14.7704,.0602;7.3509,15.5496,.1382;9.7969,12.6306,.1391;8.5058,13.3985,.0996;8.5533,14.8852,.1363;9.7978,15.7456,.148;12.3466,12.7379,-.0233;11.1659,13.3498,.1473;11.0658,14.9103,.1574;12.3214,15.5479,.1283;14.6608,12.8304,-.0486;13.4945,13.4517,-.0029;13.5182,14.7697,.0742;14.7104,15.6111,.0657;17.2021,12.6439,.1338;15.879,13.3941,.1295;15.9014,14.9178,.1668;17.1997,15.7562,.1445;19.7112,12.7201,-.0228;18.5534,13.3825,.1377;18.52,14.9232,.1601;19.6879,15.6287,.0527;.0134,17.1001,.1965;-1.2993,17.8485,.186;-1.2399,19.2004,-.0077;.0122,19.8373,-.0019;2.4451,17.0949,-.0445;1.2989,17.7812,-.049;1.1908,19.1323,-.005;2.4483,19.7085,-.0226;4.7724,17.0545,.1809;3.6193,17.7737,-.0203;3.7071,19.1465,-.004;4.8908,19.845,-.0022;7.4668,17.0075,.174;6.0844,17.8212,.2408;6.1508,19.2682,-.0533;7.3765,19.8372,-.0084;9.8231,17.0945,-.0385;8.6712,17.7934,-.0466;8.5679,19.1346,-.0087;9.8095,19.7045,-.0181;12.1893,17.021,.1782;10.9794,17.7925,-.045;11.0761,19.1377,-.0063;12.2679,19.8415,-.0063;14.8745,17.0637,.1636;13.5877,17.8171,.2056;13.5046,19.2397,-.04;14.7537,19.8279,-.0065;17.1951,17.0966,-.0391;16.0236,17.768,-.0111;15.93,19.1416,-.007;17.16,19.6574,-.0396;19.5664,17.069,.087;18.4007,17.7552,.0085;18.4521,19.1429,.0014;19.6298,19.8357,-.0066;-.7816,16.3629,-1.2909;6.2557,16.6258,-1.1923;13.3018,16.5904,-1.2102;2.4097,14.2693,-1.0122;9.9554,14.2372,-1.0323;17.1426,14.2041,-1.0203;.1784,9.8966,-.4977;7.2581,9.802,-.4872;14.5369,9.9141,-.4738;3.7135,7.8447,-.4771;10.9625,7.8973,-.4629;18.249,7.5911,-.5956;-1.4265,3.1712,-.5428;6.0166,3.2427,-.5595;13.5377,3.3854,-.5226;2.3267,1.3545,-.5504;9.7251,1.3422,-.5403;16.9889,1.205,-.5635;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="12">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.291075713878e-1" y3="-1.243056588477e-1" z3="-3.633020015417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.280411857715e0" y3="4.552470264871e-1" z3="-4.376758874279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.244612209341e-1" y3="2.003850577770e0" z3="1.186985310268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.772765225777e-2" y3="2.830106225238e0" z3="8.063543375411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.570892965983e0" y3="-2.084473970148e-1" z3="1.228082971503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.028234284396e0" y3="6.566333501267e-1" z3="1.381527424984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220506414147e0" y3="2.182626371714e0" z3="8.998034626317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479869428237e0" y3="3.034626448007e0" z3="5.075981657964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.984010487736e0" y3="-7.482987693442e-2" z3="-1.129575301587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.881660524287e0" y3="6.003718535141e-1" z3="7.485320866592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685028435846e0" y3="2.073451575885e0" z3="2.140665510507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.763941472282e0" y3="3.022275215219e0" z3="1.031554380357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.274291088277e0" y3="-9.591560448397e-2" z3="-2.362641933067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.108776175642e0" y3="5.063873130392e-1" z3="-4.798976460442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.332448051302e0" y3="1.951158351390e0" z3="1.382988873745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459233951067e0" y3="2.842933721812e0" z3="8.831135159310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.931469833428e0" y3="-2.091531982757e-1" z3="1.211684094929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.379475832381e0" y3="6.570241628889e-1" z3="1.188070064985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.568710653121e0" y3="2.173003471758e0" z3="7.253610108258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838708052284e0" y3="3.030967468229e0" z3="4.673761388404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237379932103e1" y3="-6.989912431994e-2" z3="-1.272943882972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.125206872830e1" y3="5.981172972405e-1" z3="8.715800494351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725025956e1" y3="2.121089169434e0" z3="3.439534850264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217212768491e1" y3="2.870902620324e0" z3="9.590924617360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.463568076598e1" y3="-1.100496529345e-1" z3="-3.787537092073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350522952860e1" y3="5.937309985411e-1" z3="-3.603382026427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353181648120e1" y3="1.904209473080e0" z3="1.233451249777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479108672284e1" y3="2.850402188665e0" z3="7.781250387138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.741721162804e1" y3="-1.653575599588e-1" z3="1.310107445074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572039561667e1" y3="7.662825863189e-1" z3="1.250605060787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592982925030e1" y3="2.199230523472e0" z3="7.880387670525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719430592428e1" y3="3.021086500703e0" z3="4.787906946126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.973877076432e1" y3="-7.775075354532e-2" z3="-1.095596118366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.865184613965e1" y3="5.955143861254e-1" z3="8.902101297825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839411097443e1" y3="2.023436924516e0" z3="1.159107815532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947557033440e1" y3="3.137393874372e0" z3="1.011131375908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222599112542e-1" y3="4.359721632497e0" z3="3.794335232809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231718620909e0" y3="5.074048997506e0" z3="3.737342322086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143258772562e0" y3="6.378605706647e0" z3="-1.160283756869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.833662006289e-3" y3="7.001967002505e0" z3="-2.398260898449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433610797356e0" y3="4.306438328698e0" z3="-6.798455633182e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264658157457e0" y3="4.987132285782e0" z3="-4.635458766835e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.152758660966e0" y3="6.328623609294e0" z3="-7.765645872007e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.270054102596e0" y3="6.957304119338e0" z3="7.261389364362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.760422702580e0" y3="4.416590446613e0" z3="8.275649418524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.586008587149e0" y3="4.922619413218e0" z3="-2.512421749382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651414165863e0" y3="6.199830250583e0" z3="7.857733642089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.089359388834e0" y3="6.960301904842e0" z3="8.914804275826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.509603087010e0" y3="4.374096297028e0" z3="4.707544477956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127813435854e0" y3="5.080424102273e0" z3="4.145319600907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.230989806648e0" y3="6.377247430047e0" z3="-1.300766833530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372583443980e0" y3="7.005765425319e0" z3="-2.590933622028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804799823910e0" y3="4.307713940327e0" z3="-7.284854718161e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639198836221e0" y3="4.985387151209e0" z3="-9.275796817590e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.501071864248e0" y3="6.319712496016e0" z3="-1.936025077035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.652511199200e0" y3="6.922851718317e0" z3="9.144632866808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213553068455e1" y3="4.395567492027e0" z3="6.967829656807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.095963769589e1" y3="4.911679351504e0" z3="-1.836962244237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109093108744e1" y3="6.199802494556e0" z3="7.363613866292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241822101413e1" y3="6.968809428353e0" z3="5.326608111067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.489666772606e1" y3="4.394165038358e0" z3="6.428825182212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349267731346e1" y3="5.119020637619e0" z3="5.719204828598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358635884330e1" y3="6.419368188855e0" z3="-1.050532864147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474429613589e1" y3="7.010378272063e0" z3="-1.182135364554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717468565204e1" y3="4.285558702833e0" z3="-6.363433474443e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603116062153e1" y3="4.984650200165e0" z3="-1.130616934719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.585042096052e1" y3="6.282864598590e0" z3="-4.686019351690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696352595585e1" y3="7.122002739104e0" z3="1.407225738879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948153414408e1" y3="4.419719156367e0" z3="9.158274582624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.830043994351e1" y3="4.880946858413e0" z3="-4.849537241068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.858952752252e1" y3="6.230174884256e0" z3="1.331913029839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.986099176535e1" y3="7.014543209155e0" z3="1.038270311933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.842834531675e-2" y3="8.272728041798e0" z3="8.581560870551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.290425030466e0" y3="9.217168100899e0" z3="5.401539631008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.400501214070e0" y3="1.073251144084e1" z3="5.554699513629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.582549777429e-2" y3="1.152984383722e1" z3="8.243145062016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453902245804e0" y3="8.503733671592e0" z3="3.674728396737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249640095226e0" y3="9.143861113983e0" z3="9.610488601749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355780960665e0" y3="1.080475354929e1" z3="1.124635323987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.572396968711e0" y3="1.132684134788e1" z3="-5.271776049734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942540671918e0" y3="8.524848425836e0" z3="5.355822036339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677053219553e0" y3="9.446292742881e0" z3="7.022681522980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692059412670e0" y3="1.069558564274e1" z3="-1.884012291620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.823422996674e0" y3="1.139478590214e1" z3="-2.025952702623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405279916207e0" y3="8.276278991570e0" z3="8.796616747476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.091609399706e0" y3="9.199819187409e0" z3="8.455745035746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.965478212070e0" y3="1.081098642970e1" z3="9.375561672164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412593728980e0" y3="1.152625626297e1" z3="7.030429514531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.762714609446e0" y3="8.532562802398e0" z3="8.191576741878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634668144119e0" y3="9.244532345257e0" z3="4.066953910320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.735152969242e0" y3="1.076084495993e1" z3="4.711544026389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893712050364e0" y3="1.130465875310e1" z3="-1.569261629149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229427525833e1" y3="8.508013434661e0" z3="3.270046784828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108693777125e1" y3="9.452943816353e0" z3="8.054845499719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104948221027e1" y3="1.070836000873e1" z3="-2.552879237349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213301708633e1" y3="1.141977460199e1" z3="-3.651086865119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478486600096e1" y3="8.261248142422e0" z3="8.342005197252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351543660207e1" y3="9.103730214649e0" z3="8.308430721873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337400353588e1" y3="1.083831060632e1" z3="1.221283152637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481003110871e1" y3="1.154704896574e1" z3="9.176146625110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714929221528e1" y3="8.596949938202e0" z3="1.052747783300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595359220773e1" y3="9.229553227392e0" z3="2.420105186778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.610832422122e1" y3="1.073718156709e1" z3="4.233644994055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726513369129e1" y3="1.129847030290e1" z3="-2.292308928614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967643694238e1" y3="8.517145753667e0" z3="4.291904752654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843407466224e1" y3="9.397156577363e0" z3="5.237496700443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843623507839e1" y3="1.068494966642e1" z3="-1.009727330980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958597176262e1" y3="1.138278983361e1" z3="-1.112825122798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.760147971798e-2" y3="1.281826333152e1" z3="-3.049088068632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246376360264e0" y3="1.344929829031e1" z3="-8.068628074737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.282503349219e0" y3="1.474968893847e1" z3="1.307773410609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.668004343806e-2" y3="1.557984275439e1" z3="1.132313681518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.438338364415e0" y3="1.264628237457e1" z3="1.182171863824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.129728252902e0" y3="1.337749516628e1" z3="1.383487977999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.196694349980e0" y3="1.488548583364e1" z3="9.461926265731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464111254428e0" y3="1.576178191479e1" z3="1.650519114484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.973877540188e0" y3="1.273311968473e1" z3="-1.661278535194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.820873498490e0" y3="1.337378711319e1" z3="1.379737206039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.741785748251e0" y3="1.489931791706e1" z3="1.647350846946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944130748036e0" y3="1.559877060610e1" z3="7.567164644983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.299004215197e0" y3="1.282325081476e1" z3="-1.872949650956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131443603727e0" y3="1.345389587477e1" z3="-2.180532756559e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143108362901e0" y3="1.477038627967e1" z3="6.024281103607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.350934515808e0" y3="1.554958315978e1" z3="1.382036285114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796853735167e0" y3="1.263059587047e1" z3="1.391452399545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.505830201550e0" y3="1.339848856866e1" z3="9.960223780351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.553322332892e0" y3="1.488518345099e1" z3="1.362662399910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.797803171442e0" y3="1.574564256717e1" z3="1.479583368575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234662687734e1" y3="1.273792152518e1" z3="-2.326941672527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.116586415241e1" y3="1.334975033151e1" z3="1.473016784790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579405482e1" y3="1.491031475475e1" z3="1.574383687478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232139133713e1" y3="1.554785840071e1" z3="1.282791566166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466075902609e1" y3="1.283037474636e1" z3="-4.863882776027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349449856833e1" y3="1.345172609535e1" z3="-2.934990952393e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351817563695e1" y3="1.476973684759e1" z3="7.424410473149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471038048808e1" y3="1.561114075925e1" z3="6.570750830000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720205009122e1" y3="1.264391282062e1" z3="1.337620256567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587903423992e1" y3="1.339411130945e1" z3="1.295234965571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590142995366e1" y3="1.491784759787e1" z3="1.668209575059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719974017654e1" y3="1.575618936812e1" z3="1.445118023011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971115564919e1" y3="1.272006122775e1" z3="-2.280677281051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.855338308603e1" y3="1.338254528014e1" z3="1.377265486551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851999225570e1" y3="1.492318234558e1" z3="1.600945386262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968794471970e1" y3="1.562874590357e1" z3="5.267044106760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.339269278043e-2" y3="1.710011808866e1" z3="1.965341177400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.299331688838e0" y3="1.784847876109e1" z3="1.859726382736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239862871853e0" y3="1.920037069571e1" z3="-7.714598115839e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220556031299e-2" y3="1.983732408183e1" z3="-1.878340184303e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445074987483e0" y3="1.709493438920e1" z3="-4.446517983245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.298855535993e0" y3="1.778118035029e1" z3="-4.903698690955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.190757518648e0" y3="1.913229742860e1" z3="-4.961417912885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448345632512e0" y3="1.970853728790e1" z3="-2.255137923520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.772407541867e0" y3="1.705449175261e1" z3="1.809325894007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.619274874421e0" y3="1.777370067063e1" z3="-2.027971455516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707111907541e0" y3="1.914648059782e1" z3="-4.047762901245e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890817682636e0" y3="1.984498475980e1" z3="-2.228020340559e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466806366244e0" y3="1.700746259915e1" z3="1.740268396323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.084416511191e0" y3="1.782118582899e1" z3="2.408239316476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150824933146e0" y3="1.926815342602e1" z3="-5.326559036710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376477473637e0" y3="1.983722751181e1" z3="-8.367198205459e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823070499659e0" y3="1.709452411400e1" z3="-3.845927772415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.671193936676e0" y3="1.779341410565e1" z3="-4.657857258435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.567916879152e0" y3="1.913463631360e1" z3="-8.699847429463e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809508552428e0" y3="1.970452145989e1" z3="-1.809552661849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218925982071e1" y3="1.702104684327e1" z3="1.782351580884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.097943271127e1" y3="1.779252869942e1" z3="-4.499604615629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107608314671e1" y3="1.913766244594e1" z3="-6.284804280782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226794704976e1" y3="1.984152407167e1" z3="-6.271456023849e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.487453924964e1" y3="1.706366463970e1" z3="1.635685433164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358769235062e1" y3="1.781707469976e1" z3="2.055781866230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350456526684e1" y3="1.923969797314e1" z3="-4.000238638927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475365970368e1" y3="1.982790694993e1" z3="-6.505682896364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719505568396e1" y3="1.709660501978e1" z3="-3.906657929194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602355504754e1" y3="1.776801961772e1" z3="-1.105548138775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593000341872e1" y3="1.914163936649e1" z3="-7.016703805127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715995646132e1" y3="1.965740753790e1" z3="-3.958768346265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956639924027e1" y3="1.706899135641e1" z3="8.695294446618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840073426314e1" y3="1.775523402985e1" z3="8.538128576974e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845207980647e1" y3="1.914292760063e1" z3="1.438854541893e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962979143169e1" y3="1.983574143596e1" z3="-6.554059111729e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.815590808783e-1" y3="1.636290217606e1" z3="-1.290859314843e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.255651231749e0" y3="1.662584320826e1" z3="-1.192298506078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.330184737782e1" y3="1.659043778348e1" z3="-1.210209109338e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.409720420076e0" y3="1.426926688453e1" z3="-1.012239439297e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.955404437137e0" y3="1.423717423340e1" z3="-1.032327623410e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.714259857627e1" y3="1.420407001112e1" z3="-1.020346181717e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783851077275e-1" y3="9.896604422246e0" z3="-4.976955925200e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.258122647252e0" y3="9.801974035065e0" z3="-4.871885181181e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.453685512249e1" y3="9.914085137244e0" z3="-4.737579582135e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.713453412565e0" y3="7.844685573214e0" z3="-4.771281163479e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096246881487e1" y3="7.897261146776e0" z3="-4.628831938207e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.824903051201e1" y3="7.591110457861e0" z3="-5.956139265729e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.426544431130e0" y3="3.171214096021e0" z3="-5.428199735780e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.016640221927e0" y3="3.242726310301e0" z3="-5.594591402398e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353765006617e1" y3="3.385385838817e0" z3="-5.225967825644e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.326727435090e0" y3="1.354514557226e0" z3="-5.504178377755e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.725085759591e0" y3="1.342194378228e0" z3="-5.402606565133e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.698892992744e1" y3="1.205021931510e0" z3="-5.635373158299e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1291,-.1243,-.0363;-1.2804,.4552,-.0438;-.9245,2.0039,.1187;.0977,2.8301,.0806;2.5709,-.2084,.1228;1.0282,.6566,.1382;1.2205,2.1826,.09;2.4799,3.0346,.0508;4.984,-.0748,-.0113;3.8817,.6004,.0749;3.685,2.0735,.0214;4.7639,3.0223,.1032;7.2743,-.0959,-.0236;6.1088,.5064,-.048;6.3324,1.9512,.1383;7.4592,2.8429,.0883;9.9315,-.2092,.1212;8.3795,.657,.1188;8.5687,2.173,.0725;9.8387,3.031,.0467;12.3738,-.0699,-.0127;11.2521,.5981,.0872;11.0573,2.1211,.0344;12.1721,2.8709,.0959;14.6357,-.11,-.0379;13.5052,.5937,-.036;13.5318,1.9042,.1233;14.7911,2.8504,.0778;17.4172,-.1654,.131;15.7204,.7663,.1251;15.9298,2.1992,.0788;17.1943,3.0211,.0479;19.7388,-.0778,-.011;18.6518,.5955,.089;18.3941,2.0234,.0116;19.4756,3.1374,.1011;.1223,4.3597,.0379;-1.2317,5.074,.0374;-1.1433,6.3786,-.0116;.0038,7.002,-.024;2.4336,4.3064,-.0068;1.2647,4.9871,-.0005;1.1528,6.3286,-.0078;2.2701,6.9573,.0726;4.7604,4.4166,.0828;3.586,4.9226,-.0251;3.6514,6.1998,.0786;5.0894,6.9603,.0891;7.5096,4.3741,.0471;6.1278,5.0804,.0415;6.231,6.3772,-.013;7.3726,7.0058,-.0259;9.8048,4.3077,-.0073;8.6392,4.9854,-.0009;8.5011,6.3197,-.0194;9.6525,6.9229,.0914;12.1355,4.3956,.0697;10.9596,4.9117,-.0184;11.0909,6.1998,.0736;12.4182,6.9688,.0533;14.8967,4.3942,.0643;13.4927,5.119,.0572;13.5864,6.4194,-.0105;14.7443,7.0104,-.0118;17.1747,4.2856,-.0064;16.0312,4.9847,-.0113;15.8504,6.2829,-.0469;16.9635,7.122,.1407;19.4815,4.4197,.0916;18.3004,4.8809,-.0485;18.5895,6.2302,.1332;19.861,7.0145,.1038;-.0584,8.2727,.0858;-1.2904,9.2172,.054;-1.4005,10.7325,.0555;-.0558,11.5298,.0824;2.4539,8.5037,.0367;1.2496,9.1439,.0961;1.3558,10.8048,.1125;2.5724,11.3268,-.0527;4.9425,8.5248,.0536;3.6771,9.4463,.0702;3.6921,10.6956,-.0188;4.8234,11.3948,-.0203;7.4053,8.2763,.088;6.0916,9.1998,.0846;5.9655,10.811,.0938;7.4126,11.5263,.0703;9.7627,8.5326,.0819;8.6347,9.2445,.0407;8.7352,10.7608,.0471;9.8937,11.3047,-.0157;12.2943,8.508,.0327;11.0869,9.4529,.0805;11.0495,10.7084,-.0255;12.133,11.4198,-.0365;14.7849,8.2612,.0834;13.5154,9.1037,.0831;13.374,10.8383,.1221;14.81,11.547,.0918;17.1493,8.5969,.1053;15.9536,9.2296,.0242;16.1083,10.7372,.0423;17.2651,11.2985,-.0229;19.6764,8.5171,.0429;18.4341,9.3972,.0524;18.4362,10.6849,-.0101;19.586,11.3828,-.0111;-.0776,12.8183,-.0305;-1.2464,13.4493,-.0081;-1.2825,14.7497,.1308;-.0967,15.5798,.1132;2.4383,12.6463,.1182;1.1297,13.3775,.1383;1.1967,14.8855,.0946;2.4641,15.7618,.1651;4.9739,12.7331,-.0166;3.8209,13.3738,.138;3.7418,14.8993,.1647;4.9441,15.5988,.0757;7.299,12.8233,-.0187;6.1314,13.4539,-.0022;6.1431,14.7704,.0602;7.3509,15.5496,.1382;9.7969,12.6306,.1391;8.5058,13.3985,.0996;8.5533,14.8852,.1363;9.7978,15.7456,.148;12.3466,12.7379,-.0233;11.1659,13.3498,.1473;11.0658,14.9103,.1574;12.3214,15.5479,.1283;14.6608,12.8304,-.0486;13.4945,13.4517,-.0029;13.5182,14.7697,.0742;14.7104,15.6111,.0657;17.2021,12.6439,.1338;15.879,13.3941,.1295;15.9014,14.9178,.1668;17.1997,15.7562,.1445;19.7112,12.7201,-.0228;18.5534,13.3825,.1377;18.52,14.9232,.1601;19.6879,15.6287,.0527;.0134,17.1001,.1965;-1.2993,17.8485,.186;-1.2399,19.2004,-.0077;.0122,19.8373,-.0019;2.4451,17.0949,-.0445;1.2989,17.7812,-.049;1.1908,19.1323,-.005;2.4483,19.7085,-.0226;4.7724,17.0545,.1809;3.6193,17.7737,-.0203;3.7071,19.1465,-.004;4.8908,19.845,-.0022;7.4668,17.0075,.174;6.0844,17.8212,.2408;6.1508,19.2682,-.0533;7.3765,19.8372,-.0084;9.8231,17.0945,-.0385;8.6712,17.7934,-.0466;8.5679,19.1346,-.0087;9.8095,19.7045,-.0181;12.1893,17.021,.1782;10.9794,17.7925,-.045;11.0761,19.1377,-.0063;12.2679,19.8415,-.0063;14.8745,17.0637,.1636;13.5877,17.8171,.2056;13.5046,19.2397,-.04;14.7537,19.8279,-.0065;17.1951,17.0966,-.0391;16.0236,17.768,-.0111;15.93,19.1416,-.007;17.16,19.6574,-.0396;19.5664,17.069,.087;18.4007,17.7552,.0085;18.4521,19.1429,.0014;19.6298,19.8357,-.0066;-.7816,16.3629,-1.2909;6.2557,16.6258,-1.1923;13.3018,16.5904,-1.2102;2.4097,14.2693,-1.0122;9.9554,14.2372,-1.0323;17.1426,14.2041,-1.0203;.1784,9.8966,-.4977;7.2581,9.802,-.4872;14.5369,9.9141,-.4738;3.7135,7.8447,-.4771;10.9625,7.8973,-.4629;18.249,7.5911,-.5956;-1.4265,3.1712,-.5428;6.0166,3.2427,-.5595;13.5377,3.3854,-.5226;2.3267,1.3545,-.5504;9.7251,1.3422,-.5403;16.9889,1.205,-.5635;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35652.1561856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35626.9340286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3164897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37576.9768243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35478.5167557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9420889</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.8167807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35616.8334801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2798174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3904863</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35617.9443806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3122989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.5360969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35619.8521614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2858850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.4644625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35621.5434874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3058738</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.3984432</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35622.7329738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2844786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.4050445</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35626.6903561</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2661093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.5136555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35630.7985661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2742095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.5916571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35632.7057158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2668324</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.6816096</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35634.7600645</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2638074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.7558586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9438075</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2685721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8066319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.6239773</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2683989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8248326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2821776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2658259</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8354073</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.7273856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2678210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8569750</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.7386399</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2724769</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8646289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.7374742</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2680306</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8717413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.6714492</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2686796</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8746302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.6284280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2695715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8762269</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.5402667</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2689838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8775064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.4415244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2688344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8758539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.4263683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2689365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8767504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3302876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2697296</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8751917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3116390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2688690</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8740407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2290386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2689998</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8726514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1640275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2693608</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8709667</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1159691</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2691811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8681754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0408961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2691065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8669150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0220574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2691582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8643591</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9737935</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2692554</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8646337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0051176</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2687428</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8628871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9582346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690457</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8625055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9613745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2691099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8622666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9578154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690557</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8620320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9604424</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690450</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8620813</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9650744</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690571</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8620109</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9674787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690616</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8621572</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9765060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8620921</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9721970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8622010</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9759646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690620</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8622160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9776689</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.8622340</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9787324</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2690521</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.862088</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">7.082616507968e0 1.609823409405e0 -5.786082187633e-1 8.845021887546e0 1.436243731899e1 -2.070485818522e-1 -4.895046677969e0 -3.244330029677e0 -1.819735740197e0 3.801805036861e0 4.872411835347e0 2.386776174624e0 -1.803299665118e0 3.552056761653e0 2.240508967844e0 4.168621141530e0 -1.272311450670e0 3.346167091680e0 6.598468458711e0 -2.075314855031e0 3.333219729510e0 -2.377385962564e-1 -7.414757147083e0 4.011457095053e0 -4.205496798379e0 -2.503546531654e0 -1.518127153845e-1 -6.142257790104e0 2.246225082229e0 2.417604630655e0 2.238351666670e0 2.450502016920e0 1.511675690104e0 2.562960636729e0 -1.142081949779e0 -6.308434554477e-1 3.986695687888e0 4.042436643697e-1 -7.045223446119e-1 4.276426373033e0 9.872029841858e0 -5.187605355999e-1 -9.332959172384e-1 7.188748440815e-1 4.010821787993e-1 -2.546930962695e-1 3.164925972770e0 3.420546344301e0 -1.227623570721e0 3.604009498993e0 2.234858315643e0 5.386760875859e0 -8.283532536621e-2 
3.445015759725e0 4.743401973564e0 -1.925443889492e0 2.585531325822e0 -4.439192604716e-1 -6.728177149304e0 2.801412752712e0 -3.220493803535e0 -1.719303264660e0 -2.870477021679e-1 -5.959264780774e0 1.507737090283e0 2.698595003349e0 -9.721949646146e-1 -1.020276983095e0 9.541752520853e-1 4.144514767525e0 1.113332318006e0 2.026329338626e0 6.375677967022e0 2.672929801851e0 -4.596263131279e-1 1.005699130741e0 1.509272545205e0 -9.526696249406e-1 -8.764474393132e-1 4.874443073216e0 4.376379827209e0 -4.549750622348e0 3.371600652973e0 2.445850661204e0 -1.242644178707e0 1.528234776332e0 -3.741377674285e-1 3.154939439643e0 5.967450836147e-2 1.810183769651e0 1.791194902912e0 4.815186725169e-1 2.655455070357e0 -1.774308676876e-1 -1.047444096108e1 2.328606109701e0 -6.940571545929e0 -5.118250258860e0 2.471874762868e-1 -5.706557486604e0 3.140822181727e0 2.589452404096e0 3.585438020244e0 7.057619699123e0 1.832441904907e0 1.945255769125e-1 -8.984314462092e0 -1.489223991856e0 -6.782858628557e0 -4.012700182623e0 8.498990478281e-1 
6.158020280721e-1 -6.102382353728e0 4.311880267350e-1 -8.939362465147e-1 -1.619555927081e0 -1.253689753908e-1 1.156208959357e0 5.360977921282e-1 -8.051345324753e-1 -2.087115019279e0 1.021279020416e0 -6.457861461452e-1 -6.653230434516e-1 -1.842542142646e-1 -1.052340406102e-2 1.329414781726e0 -5.998785308248e-1 -3.870317738627e-1 5.704765508247e0 2.328820256251e0 3.475558143445e0 6.055012571530e0 -4.152536937615e-1 3.050914717589e0 7.988651866127e-1 2.196834615482e0 -1.130611736921e0 2.335736972445e-1 9.374590060011e0 1.990055848109e0 -6.726560433837e0 2.570522122193e0 3.592495857277e0 -7.065658155241e0 -4.833929498505e0 1.483138764333e0 3.086244525343e-1 -6.671309147066e0 8.209128635842e-1 -2.374292372282e0 -9.294430409671e-1 -2.796576640882e-1 1.271970048957e0 8.181633490126e-1 -1.109062879565e0 -2.158394426588e0 3.541072628386e-1 -5.050877552381e-1 -3.330595331968e-1 4.331730211367e-2 -2.602245847512e-1 3.981218238576e0 -7.092446826330e-2 -6.656573951298e-1 4.241024961385e0 2.261379127046e0 3.668862193468e0 
6.649870868793e0 -4.157742547793e0 2.453193458822e0 1.755693904203e0 2.116410907822e0 -1.035580060343e0 -1.112974089075e0 8.026715430177e0 1.817234429515e0 -5.850115309757e0 2.624833820088e0 2.766549565354e0 -7.277376080625e0 -3.414812616279e0 2.916833137098e0 7.624155592204e-1 -6.835405281278e0 1.394801457607e0 -2.882082314030e0 -1.959544604099e0 -2.218966706085e-1 1.908289580906e0 -1.863373083019e0 -4.583107712041e-1 -2.715837121340e0 1.238370185919e0 -3.147217692907e-1 5.229636601799e-3 -9.178345574086e-2 -9.129144963273e-1 6.827584862706e0 4.410785364422e0 -5.878222342807e-1 3.316013992730e0 1.515676320545e0 1.529315606968e0 6.229269016681e0 4.525406952261e0 3.120279629431e0 2.252922983702e0 1.027433964111e1 -8.754394959171e-1 -1.014762240894e0 5.959650135228e0 -6.217932179953e-2 -6.445691603700e0 3.554172164995e0 2.878464249962e0 6.039735114402e-1 6.096790992813e0 4.086925557723e0 1.200295453344e0 1.973882033499e-1 1.818758634724e0 5.485452317403e0 -2.708561779837e0 2.306399612464e0 3.244648691055e-1 
-7.017893173763e0 2.672536905648e0 2.625311558258e0 -1.740630517260e0 8.484326576929e-1 -5.594101553622e0 2.233758876943e0 1.250258293382e0 -5.826080078394e0 -2.100936981146e0 3.207913857096e0 -6.283051446285e0 3.469420251295e0 -1.059703477916e0 -4.111027661966e0 -3.155689250054e0 9.622226818189e-1 3.833608651767e-1 -7.248200707465e0 4.799976208229e0 2.354620062309e0 1.012148453068e0 -1.042827867978e0 2.775071891487e0 5.827777531044e-1 -6.757037972827e-1 2.692730634611e-1 6.035070546026e0 4.705861070066e0 4.968730216920e0 3.670743101531e0 1.504591506780e0 5.522718263888e0 -2.668175764274e0 3.587810381273e0 -1.101788927269e0 -6.898590150854e0 1.621744153543e0 4.632532415473e0 -3.515068943247e0 1.682642609889e0 -3.347654188127e0 1.859374118817e0 8.532985742950e-1 -6.889136185080e0 -3.302997430208e0 2.278331757426e0 -2.117572016292e0 4.731926557972e0 1.840658187392e-1 -1.992017477478e0 -6.234994348164e-1 1.339169211130e0 7.525225526763e-1 -7.317591709786e0 4.691672251239e0 2.116682071742e-2 3.279624821844e-1 
-1.357608295133e0 8.530731849095e0 -9.906982901923e-1 -9.178784970008e-1 -6.521409340428e-2 7.178494253514e0 3.890091887227e0 4.567700987140e0 1.450362347350e0 1.103160565801e0 3.691236942189e0 -9.364965229048e-1 2.647380452541e0 -1.651943435168e0 -5.786849129147e0 2.768031390058e0 3.187733720271e-1 6.352383890147e-2 2.974951560624e0 5.196999243947e-1 8.915653915070e-1 1.142057330222e0 -6.013459595501e0 -2.962079016270e0 1.662739959925e0 -4.659689574892e-1 4.161080762877e0 4.023716438617e-3 -1.066539740265e0 -3.709022540239e-1 1.310291253030e0 4.860513135503e-1 -7.187951793565e0 2.111962888514e0 1.008670314447e0 2.350261029863e-1 -4.042998544715e-1 1.063034462428e0 9.367505131625e-2 -3.679929545997e-1 2.625459961440e0 9.047315761154e-1 -6.052667877030e-1 -1.991339589596e0 8.605817320333e-1 -3.280424336395e-1 -4.075196958984e-2 6.636668769273e0 1.083216612661e0 3.933520772928e-1 1.664879890159e0 -2.857331499298e0 1.705908954362e0 5.311390600059e0 8.148867978658e-1 5.435764955591e0 3.063374175045e0 
1.273484929918e0 2.958271717450e0 5.068634786457e-2 -3.052437484643e-1 -2.115397201937e-1 -5.553628613088e0 1.885402937905e0 -2.663466540985e0 2.199595394807e0 -8.320306516259e-2 -5.600545702061e0 3.912653916945e0 1.822237121857e0 -2.073377870114e-1 -2.926070657047e-2 1.335064058310e0 -2.141491980556e0 -7.761245111576e-1 1.625818503848e0 3.315644289245e0 1.749795182383e-1 -3.880949633341e-1 -1.548159956771e0 8.445357967441e-1 -3.371030871366e-1 -7.924727716240e-1 6.111946402914e0 1.023717140576e0 1.786530605627e0 -4.947048469838e-1 1.630541728455e0 1.454475489405e0 5.611751509794e0 7.767000736332e-1 5.293062653543e0 3.098094413306e0 1.083509636396e0 2.242573237094e-1 4.370126657044e-1 2.137664143386e0 3.010645339277e-1 -5.471396554566e0 1.006630961917e0 -3.086736568867e0 1.862543425473e0 5.596105154336e-2 -6.759258441507e0 4.343510159236e0 1.350917481894e0 -1.156713195681e0 -1.569150095066e0 5.248072876943e-1 -1.866794137784e0 6.928271853907e-1 5.387096086264e-1 4.306279093494e0 4.143264492486e-2 
-1.096843942680e0 -1.263440031361e0 1.410879362012e0 -2.364304423939e-1 -3.000122632213e-1 6.061526541634e0 1.049446432615e0 1.829687102645e0 -9.100278426839e-1 1.637373298052e0 1.046776127678e0 5.727567421093e0 4.940379943172e-1 5.621398610048e0 4.239847520599e0 4.202042418469e-1 2.051160959506e0 3.235993036526e-1 1.651493343569e0 3.127069988596e-1 -5.914975556280e0 1.233359517777e0 -2.669713024762e0 2.135593103245e0 -1.795012275327e-2 -4.913305304772e0 3.521876507724e0 1.411210008081e0 -2.585729387717e0 -3.391670779590e-1 1.302381723527e0 -1.692745615555e0 -1.283681904823e0 1.461144380143e0 -2.596353281318e0 -1.232577058426e0 -2.066224393256e0 7.933662999460e-1 -3.197181642866e0 4.407209350365e-1 -3.954868235468e-1 -2.364928024070e0 8.785758222976e-1 -1.107601247974e0 -3.469498020694e0 -1.338024867066e-1 2.171639122560e-1 -2.002265401138e0 6.487644522739e-2 -7.072118557337e0 -1.392411331825e0 1.020080092193e0 9.586924136577e-1 -5.683534338958e-1 -4.219457279373e-1 1.052126703620e0 4.304466939155e0 
-2.327794127723e-1 4.343285803185e0 -5.063112394241e-1 6.137884107680e-1 4.241859763346e0 -1.027807287220e0 5.222660235292e-1 -6.785658817047e-1 -1.315199586477e0 -4.865931599788e-1 1.411415290349e0 -1.705019951009e0 -3.429668571095e-1 -4.925991640180e0 7.919778569859e-1 -1.275073875214e0 1.369399577466e0 -2.700792013388e0 -2.453595080188e0 -2.070729128688e0 -6.937631314419e0 1.411715940168e0 4.683885328776e-1 -1.631123757912e0 -3.128210685522e-1 3.452137216117e-2 -1.321493453031e0 -9.238493843877e-2 -5.776658498357e0 -2.984823816331e0 5.833382376078e-1 -1.678399293565e-1 -2.668464151003e-1 -3.778226754636e-1 1.665522995562e0 4.783716429749e0 -2.214919079948e-1 5.063844820398e0 5.629754346595e-1 -1.369077209648e0 5.819141021701e0 -3.104265162707e0 7.441049739782e-1 -6.891995595325e-1 -3.576044947310e-1 -5.268022587466e-1 1.038422570604e0 -9.403187233565e-1 -2.882658523782e-1 -4.523486253386e0 -1.165625080683e0 6.359877832066e-1 -2.048907086873e0 -2.101410313323e0 -1.339708904207e0 5.233237629113e-1 
-6.115124084899e0 1.196625455938e0 -1.461745182037e0 -1.063846978136e-1 -7.233024795104e-1 1.356718817931e0 -1.627663781930e0 -1.365343784754e-2 -3.422191617246e0 -7.178603805739e-1 4.969759639583e-1 4.114048245469e-1 -1.478457886500e0 -3.232147766640e-1 3.032609654454e0 8.576445008655e0 8.183035880268e-2 4.459569145828e0 -4.498539803219e-1 9.057425602568e-1 1.765715844364e0 -1.321284958709e-1 -1.135124653265e-1 -1.103046529170e0 -1.782693810889e0 -5.972042679499e-2 1.134527550273e0 -1.362673204055e0 -3.424280461342e-1 4.573436000818e0 -4.879187188685e-1 -3.428188712902e-1 1.771834767673e0 4.315584447874e0 -2.576364156031e0 -2.848386813703e0 3.033532838571e0 -2.586983568028e0 -3.310951710203e0 8.090244084390e-1 -5.922364630668e0 3.102363373982e0 8.540913547246e-1 -5.807036239139e0 -1.177564587150e0 -1.156849527341e0 -5.980580623750e0 6.040811046100e0 4.159269863371e-1 -1.241317137398e1 -2.095516281421e0 -1.382838759531e0 -1.261716956694e1 -7.339931935292e0 1.467387241721e0 -1.142271002115e1 9.463230420412e-3 
5.782517867815e-1 -1.319653161593e1 -2.144346152428e0 1.030753844863e0 -1.301030761727e1 -4.519335310431e0 -8.082161278439e0 -9.543261636226e0 -7.216639806710e0 -9.157150559844e0 -5.478981205399e0 -6.596161103265e0 -8.642325774594e0 -8.660119712327e0 -7.656152955157e-2 -2.274248605232e0 -1.234987784451e1 -3.660673101828e0 -2.021902582275e0 -1.287315082138e1 -1.679416608745e0 -1.929799286550e0 -1.216115919719e1 -3.492231688330e0 -9.609609902657e0 -9.485545298458e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.835035962050e-1 -1.682333570117e-1 -9.832298279544e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.436243731899e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.633138249282e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.436243731899e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029609657797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.129749894932e-1 5.446143669793e-1 3.994473025467e-1 6.869664747389e-1 4.198252968542e-1 5.752714643688e-1 2.560821097763e-1 5.345599222205e-1 5.790257204073e-2 4.668057205533e-2 1.369525624215e-3 4.030799367961e-2 5.360706741886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991543199750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.266656141994e-1 5.250487800288e-1 4.799968427777e-1 7.156195809890e-1 4.065423476309e-1 4.088642571773e-1 2.553484374150e-1 5.917496347552e-1 4.382766476313e-2 2.680663882514e-2 1.588220079391e-3 5.239511275596e-2 5.709006835336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053192019559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.039142090750e-1 4.792668931474e-1 4.105902387133e-1 8.025224780027e-1 5.604058017802e-1 4.286800767790e-1 1.502326646810e-1 3.815253829182e-1 6.015205358156e-2 5.797142512145e-2 2.377792873239e-2 3.349144077937e-2 6.066142624774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069747600514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.186817253302e-1 5.503270621866e-1 4.275137583193e-1 6.860895318759e-1 3.932479943632e-1 5.127948821019e-1 2.543423594646e-1 5.735733124853e-1 6.750555518279e-2 3.964803361160e-2 7.632689331986e-3 5.568518472686e-2 8.270551153335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976251665120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.698976363361e-1 5.043384416282e-1 4.366269227821e-1 8.051170633703e-1 4.956894089755e-1 4.594179675431e-1 1.351912572662e-1 3.641015991687e-1 5.569533397764e-2 5.553631721080e-2 1.077322025464e-2 2.197039748445e-2 6.189609912242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979924344002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.845616312327e-1 5.061986421430e-1 4.681567515729e-1 8.107400108973e-1 4.492283523666e-1 4.059602621082e-1 1.396649545661e-1 3.992656497909e-1 6.694832931353e-2 3.201739846955e-2 1.720947529629e-2 4.425960643424e-2 5.571327981029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013299090673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456380477222e-1 5.400119952116e-1 3.915784345628e-1 6.907869507955e-1 4.114063467082e-1 4.944000693396e-1 2.208873348444e-1 5.308526966730e-1 9.719287689331e-2 4.964999684472e-2 1.625492177494e-2 6.180225721359e-2 6.283716208894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935949734733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886051630435e-1 5.397978593266e-1 3.646867706474e-1 7.315202238971e-1 4.247299187478e-1 5.727831730470e-1 1.903131401277e-1 4.169766867951e-1 5.528520115963e-2 6.009677024528e-2 8.946495290116e-3 2.548810711207e-2 5.672022529345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055085967276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013451226930e-1 5.447721938393e-1 4.145402259192e-1 6.585698989172e-1 4.158099938341e-1 5.689139679096e-1 2.782617677773e-1 5.785318791772e-1 5.315077554694e-2 4.210947315560e-2 1.451491042299e-3 4.731060345366e-2 5.031857401093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954574937131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754492412625e-1 5.330926824301e-1 4.350942252400e-1 7.543776899441e-1 4.032379825763e-1 4.591105955606e-1 1.895288069656e-1 5.093092777506e-1 5.577190122930e-2 3.547498617582e-2 7.003981312603e-3 4.314815916601e-2 5.397540751690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057734635539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164723370288e-1 5.058154486554e-1 3.906301399986e-1 8.173400557333e-1 4.918628590938e-1 5.170492005886e-1 1.682634553520e-1 4.057407571761e-1 9.199947564317e-2 4.218106295285e-2 1.014341775812e-2 4.383002319286e-2 5.640640236536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057436121502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.405835000848e-1 5.106955623309e-1 4.517189338942e-1 7.957903826862e-1 4.197638604378e-1 5.234923903483e-1 1.866582145175e-1 3.530599160572e-1 7.587179612865e-2 4.265370574154e-2 2.530827946429e-2 5.750284124817e-2 7.433673856252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028822010431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.145750598755e-1 5.441903974964e-1 3.821377222942e-1 6.813597579417e-1 4.157514863101e-1 5.800238057414e-1 2.578468705969e-1 5.557567086989e-1 5.423855414589e-2 4.481018909047e-2 1.450954660969e-3 4.404269055103e-2 5.263781302721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003819875140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.206853149371e-1 5.359587633529e-1 4.518749789431e-1 7.106441209499e-1 3.926853188732e-1 4.750024445023e-1 2.522584410487e-1 5.794075530442e-1 4.622708806924e-2 3.246942084380e-2 2.536459875746e-3 4.840917953216e-2 5.566079116753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002385936537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.805437638299e-1 5.014632000915e-1 3.712998179665e-1 8.172988130435e-1 5.197063558996e-1 4.527659520172e-1 1.537592473383e-1 3.713642315605e-1 5.832519024914e-2 6.315967690648e-2 2.407559783724e-2 2.526646841756e-2 6.335762137941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051065737369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.368068376548e-1 5.498102140543e-1 4.228218910116e-1 7.223775498062e-1 4.030706373853e-1 5.135130496534e-1 2.232851557057e-1 5.126874607691e-1 7.280527016532e-2 3.820666869246e-2 1.017778940645e-2 6.540586353122e-2 8.009734953321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986633298001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.730218103138e-1 4.994812511374e-1 4.394751773664e-1 8.192620447913e-1 4.968602020625e-1 4.502872466805e-1 1.341269757093e-1 3.643811730349e-1 5.481280609750e-2 5.689381706030e-2 1.090702426327e-2 2.334140907099e-2 6.378236041290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981074423305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.519977744086e-1 5.115781343403e-1 4.613620336014e-1 8.194139194488e-1 4.451229606627e-1 4.193601055467e-1 1.547695956096e-1 4.023714134193e-1 6.533351143097e-2 3.328013395282e-2 1.539069483303e-2 4.386450964964e-2 5.722963640116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047898480879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.495671668755e-1 5.361109408486e-1 3.946107590650e-1 7.314699568425e-1 4.245922335322e-1 4.989922253897e-1 2.227327968176e-1 5.084140158220e-1 9.488375283844e-2 4.982618548080e-2 1.414715645420e-2 5.707594632005e-2 6.547534459273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929249326478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834401638570e-1 5.387542576529e-1 3.601126555163e-1 7.376428049274e-1 4.252779498733e-1 5.697405603612e-1 1.936906311598e-1 4.164922909553e-1 5.431665055606e-2 5.793524104671e-2 8.483648506615e-3 2.742875484670e-2 5.593371721854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018480803540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.142307798613e-1 5.419092632743e-1 3.957768704731e-1 6.868415145572e-1 4.096352430128e-1 5.634319666489e-1 2.531631168870e-1 5.654010004573e-1 5.191604023668e-2 4.061480276080e-2 1.488818812364e-3 4.522544549731e-2 4.884594106078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958015847215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975974401982e-1 5.289532200087e-1 4.492760209426e-1 7.662522489554e-1 4.046900916483e-1 4.354732271432e-1 1.723795160722e-1 5.043429427589e-1 5.762294256148e-2 3.223353369431e-2 8.338830360689e-3 4.476140888718e-2 5.609442398402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062411872291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899036726399e-1 5.208211599657e-1 4.179591152668e-1 7.796866058347e-1 4.475005929661e-1 4.956030979253e-1 1.875289099651e-1 4.748856851666e-1 8.717557367345e-2 3.989633905602e-2 1.000491395816e-2 5.033717415232e-2 6.110903172065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024605901054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104876455529e-1 5.233726495522e-1 4.402186373038e-1 7.820107880559e-1 4.301948434781e-1 4.864804209244e-1 1.810745600516e-1 4.200481820910e-1 7.615489382152e-2 3.574780578236e-2 1.408295855435e-2 5.654686051320e-2 6.818565537256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002395427461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.269447264115e-1 5.373473617059e-1 3.699036861287e-1 7.217821708373e-1 4.461138330098e-1 5.738995958204e-1 2.385942536799e-1 4.969524300392e-1 5.634029965400e-2 4.590299067173e-2 2.523562447424e-3 3.825649059011e-2 4.783402646540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056461301506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.113515360051e-1 5.396143420020e-1 4.187792684233e-1 6.983832334394e-1 3.872921281263e-1 5.635841340104e-1 2.771081238414e-1 5.672660624104e-1 4.992243229161e-2 4.592636343917e-2 2.235653191126e-3 4.270024089641e-2 5.229778342954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980765812947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.231428281594e-1 5.242154069135e-1 3.836434687880e-1 8.085768784746e-1 4.806673110225e-1 4.919453996238e-1 1.836799018113e-1 3.585989928580e-1 5.786579347759e-2 6.605303609834e-2 1.742584493489e-2 2.076045260164e-2 6.419049818341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069769628752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704596652908e-1 5.261910424071e-1 4.105454140519e-1 7.487827234861e-1 4.209957785943e-1 5.007657579453e-1 2.222238916048e-1 4.764205778295e-1 8.950935847605e-2 4.052048884680e-2 1.710941051248e-2 6.979982994438e-2 7.644568976200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982067982661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.052227263347e-1 4.955245189815e-1 4.031930272627e-1 8.538900050485e-1 4.917548720073e-1 4.150424287057e-1 1.350696025050e-1 3.663922317941e-1 5.694994836205e-2 5.289355032682e-2 1.672280872454e-2 2.622839866666e-2 6.318386394169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004328746854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.513774036908e-1 5.061125110905e-1 4.801638705626e-1 8.125105407862e-1 4.111982455613e-1 4.671453953979e-1 1.674537843308e-1 3.682230697891e-1 6.385128331746e-2 3.930801796374e-2 2.212798112516e-2 5.247803176567e-2 6.237861147275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056607933300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.313101875475e-1 5.539960887901e-1 3.794826120434e-1 7.211841690603e-1 4.275351252886e-1 5.147453896619e-1 2.345182538053e-1 5.152486676808e-1 9.969444508510e-2 5.472528619990e-2 1.190007742638e-2 5.283860825659e-2 5.942902245380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961636397179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068002506574e-1 5.203479900845e-1 3.955715401867e-1 7.560294483260e-1 4.447769510022e-1 5.583791734136e-1 1.783433147663e-1 4.118047219642e-1 5.214073353417e-2 5.003082765782e-2 5.621937999022e-3 2.962653006534e-2 5.216297752138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071772543746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969138870170e-1 5.420783511009e-1 4.237882808816e-1 6.309948627525e-1 4.202258153665e-1 5.701653644077e-1 2.999246299553e-1 5.866186611674e-1 5.355834874406e-2 4.415603489821e-2 1.312153926978e-3 5.077486284798e-2 5.126129068038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949881685407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.336658032737e-1 5.482019665230e-1 4.224638079931e-1 7.194629182551e-1 3.703455327509e-1 4.832595730096e-1 2.222110619511e-1 5.513918099032e-1 5.450862855880e-2 3.863379841117e-2 5.534140918234e-3 4.534763386353e-2 5.485500999532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058011653362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.650531792458e-1 4.829723471748e-1 4.032536877466e-1 8.973610944541e-1 5.396369586699e-1 4.872972293332e-1 1.240912037879e-1 3.434457406345e-1 9.013479680948e-2 4.000386198108e-2 8.037644341279e-3 3.206099383693e-2 4.466291534623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.084740170938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.697599498168e-1 4.974831572460e-1 5.091284398041e-1 7.708261923534e-1 4.349172876248e-1 5.038289555257e-1 1.783429173433e-1 3.450184715298e-1 7.220211946346e-2 4.677343546047e-2 2.792851029508e-2 5.643652043745e-2 7.209421403802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004330129872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.265245241981e-1 5.010489184067e-1 4.478331526484e-1 8.209447204986e-1 4.405403383516e-1 4.411871040245e-1 1.520933939380e-1 5.021288071355e-1 4.603993147387e-2 2.992694237978e-2 3.711433305103e-3 3.784278165929e-2 5.450808185282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999827414341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.299678538089e-1 5.000247116115e-1 4.612035664483e-1 8.123633793233e-1 4.370157764582e-1 4.963467397753e-1 1.411769297301e-1 4.460387572445e-1 4.686893344852e-2 4.001145107025e-2 3.725198341695e-3 2.981480569307e-2 5.526931138713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054512035213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995006239146e-1 5.485258039843e-1 4.021791906082e-1 6.459307015783e-1 4.110751585477e-1 5.931124511470e-1 2.762921337803e-1 5.787135540903e-1 5.452430166703e-2 4.611173580231e-2 1.578246376988e-3 4.696140170595e-2 5.000673201016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045647786633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.100498557244e-1 5.395085558810e-1 4.196783057692e-1 6.905465269744e-1 3.886105040611e-1 5.792899878446e-1 2.795657922601e-1 5.551021420030e-1 5.108632299418e-2 4.214554893014e-2 1.432259728570e-3 4.085511247743e-2 4.777687198493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060436264540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.153157525394e-1 5.353940884507e-1 4.130226488793e-1 7.112570260142e-1 4.012618955663e-1 5.752793479462e-1 2.766589239707e-1 5.515061259451e-1 5.029169325901e-2 4.118843870568e-2 1.479141498322e-3 3.952866596943e-2 4.825251579568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997766575492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.171492342077e-1 5.453740097589e-1 3.930782016515e-1 6.827529591778e-1 3.967730075487e-1 5.590679941373e-1 2.379428154718e-1 5.774553229988e-1 4.858665929781e-2 4.269420616774e-2 1.036099183860e-3 4.717171868675e-2 4.868434720348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032683674196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.184196451857e-1 5.395995912396e-1 3.937590443771e-1 6.932056725521e-1 4.044102158657e-1 5.596504787298e-1 2.606866719923e-1 5.783742983977e-1 5.003072191803e-2 3.958038836493e-2 1.434667162410e-3 4.540671710060e-2 4.812556131046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952061352753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.099742112078e-1 5.266599495732e-1 4.231364356006e-1 7.670979623845e-1 4.205856194658e-1 4.216347178188e-1 1.726083257086e-1 5.083471278393e-1 5.780388918518e-2 3.309663305622e-2 8.458309988549e-3 4.494910825579e-2 5.770906266873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965597493201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.404567139507e-1 5.459739920396e-1 3.840432777730e-1 7.182891316702e-1 4.027411583806e-1 5.206198834627e-1 2.134554332999e-1 5.391492515112e-1 5.595938551012e-2 3.764304527115e-2 6.144266574518e-3 4.443979873935e-2 5.668215501774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071076577038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973568537670e-1 5.481946603332e-1 4.252972490513e-1 6.429379456976e-1 4.069644412096e-1 5.698292173574e-1 2.886622646543e-1 5.881115521826e-1 5.413243325993e-2 4.236713418881e-2 1.917049990282e-3 5.172510531053e-2 5.358067003535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959348716971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143598457995e-1 5.138976898062e-1 4.355951226900e-1 7.765243408503e-1 4.305601554184e-1 4.827723427444e-1 1.622689093960e-1 4.345703938972e-1 5.423665240400e-2 5.378971983229e-2 7.275011775906e-3 2.525435932274e-2 6.824417303358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958638941687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162825625924e-1 5.192560493607e-1 4.290408701007e-1 7.968629617573e-1 4.299222894523e-1 4.157017555332e-1 1.689394141013e-1 4.788620362063e-1 6.091597068128e-2 3.001245781090e-2 9.925464165887e-3 4.351155561168e-2 5.940555431294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992646912947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.219550928206e-1 5.048134269711e-1 4.338713502837e-1 8.105498712639e-1 4.425340055524e-1 4.391231890274e-1 1.598636682883e-1 5.009281353602e-1 4.802846150857e-2 3.061726493181e-2 4.526918277288e-3 4.049285318752e-2 5.534267547404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000566749233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147667436910e-1 5.020917808893e-1 4.522364885736e-1 8.249362122707e-1 4.268282765848e-1 4.958033401552e-1 1.510546126563e-1 4.538463051545e-1 4.679162473955e-2 4.138119280612e-2 4.003598405217e-3 3.007683615684e-2 5.674973714979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070370170512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965424986860e-1 5.503363377456e-1 4.221930549367e-1 6.371194957861e-1 4.094974586791e-1 5.833435482761e-1 2.826667726619e-1 5.840328412841e-1 5.585776413994e-2 4.864147694355e-2 1.397130278280e-3 5.017445523378e-2 4.856733586061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071213168632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069013117353e-1 5.364415054167e-1 4.176611755780e-1 6.979520851053e-1 3.973816067654e-1 5.744688412763e-1 2.976461294028e-1 5.565286443311e-1 4.976461121425e-2 4.361411730518e-2 1.691795493354e-3 4.188761115273e-2 4.927373385547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056927385241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.111892839144e-1 5.377580815831e-1 4.179149511286e-1 7.071461538905e-1 3.999570527141e-1 5.746738959065e-1 2.787879170019e-1 5.490071146750e-1 5.064844573377e-2 4.106747596479e-2 1.328430577980e-3 3.965826104497e-2 4.779032110537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010730974412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.132359289747e-1 5.440461363347e-1 3.933887898153e-1 6.818041552526e-1 3.959498439445e-1 5.585055941167e-1 2.512190921074e-1 5.818943064270e-1 4.940625258363e-2 4.386550390565e-2 9.546331581544e-4 4.788672528216e-2 4.857401250955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018482241301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.154010375877e-1 5.412472064788e-1 3.846614143300e-1 6.932300992304e-1 3.971437411000e-1 5.604816357298e-1 2.591820932498e-1 5.766960679432e-1 5.017346314343e-2 4.143790618688e-2 1.335193789145e-3 5.016332071477e-2 4.732906181745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978332610434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.400533272304e-1 5.105479282968e-1 4.323503934748e-1 8.299628468216e-1 4.327706899614e-1 3.895755726212e-1 1.589169901406e-1 4.775830214571e-1 6.141346438290e-2 2.950725822172e-2 1.064520253990e-2 4.600049131401e-2 5.900542397144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948564608767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824178572435e-1 5.343310834852e-1 3.969565249396e-1 7.525949951713e-1 4.147789901919e-1 4.557337345649e-1 1.853337378530e-1 5.251342405078e-1 5.706754562655e-2 3.277964926550e-2 7.171716113396e-3 4.503371964967e-2 5.923081415507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070382350904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961481729245e-1 5.513549794544e-1 4.313059548615e-1 6.390031618103e-1 4.019848860309e-1 5.645038493173e-1 2.873062291466e-1 5.951304947738e-1 5.475515672787e-2 4.332611713843e-2 1.563529987557e-3 5.149533010501e-2 5.250448862576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959240560297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049165383462e-1 5.178905557541e-1 4.165610091892e-1 7.839675381083e-1 4.277442520836e-1 4.975690549801e-1 1.653483155067e-1 4.430679832540e-1 5.238495601288e-2 5.044726153361e-2 6.176538236593e-3 3.004618536828e-2 6.312037192386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965824440957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949985482742e-1 5.247197532994e-1 4.056752970761e-1 7.930708591489e-1 4.077972439482e-1 4.408750330079e-1 1.787225300939e-1 5.205704342396e-1 5.918003254242e-2 3.217825493446e-2 7.143412510095e-3 4.382970921483e-2 5.706333266678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950471717625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.092211287952e-1 5.219792192068e-1 3.931008722211e-1 7.839514675027e-1 4.230937844207e-1 4.380321739681e-1 1.756008171245e-1 5.063997474278e-1 5.635312600940e-2 3.333525680825e-2 8.279070932715e-3 4.444111422462e-2 5.668393898278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979898587032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125234765435e-1 5.108364421849e-1 4.303028644133e-1 7.995592151113e-1 4.325745618070e-1 4.988226833470e-1 1.562438199592e-1 4.443965810237e-1 4.987868038258e-2 4.914240790701e-2 5.484955728819e-3 2.767768078080e-2 6.245521784236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061242230714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012314382829e-1 5.472254232728e-1 4.277675019172e-1 6.526124962793e-1 4.033571466861e-1 5.696467727380e-1 2.794908415762e-1 5.833352850099e-1 5.380493455801e-2 4.313941177429e-2 1.051433843836e-3 4.938462680026e-2 4.919491797547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064063196055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.070640887517e-1 5.403723450877e-1 4.149725216354e-1 6.629872556201e-1 3.858953512762e-1 5.924464637284e-1 2.956530236956e-1 5.681747391755e-1 5.336199658477e-2 4.846322320893e-2 1.374609916382e-3 4.298439439728e-2 5.031318297721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080736917805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054189357248e-1 5.391515281403e-1 4.310512362770e-1 6.697239904539e-1 4.069124851623e-1 5.803581240193e-1 3.003111109822e-1 5.594240520598e-1 5.224015013546e-2 4.554772793454e-2 1.588138267294e-3 4.202971429539e-2 4.697972435227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047923412968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.085472125841e-1 5.426251439696e-1 4.181480162048e-1 6.773023889580e-1 4.120587748033e-1 5.562714883984e-1 2.730857820745e-1 5.685119591079e-1 5.019288557641e-2 4.660885439409e-2 1.157361701513e-3 4.564542638039e-2 4.776811881536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989381115337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.185029127830e-1 5.389866154546e-1 3.468501329244e-1 7.286995875395e-1 4.339668081987e-1 5.782644684099e-1 2.470563701025e-1 5.116056284372e-1 5.288272265073e-2 4.865977505249e-2 2.353363005029e-3 3.545448908054e-2 4.609824169822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983235306142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.537369718410e-1 5.166583047310e-1 4.731073782768e-1 8.035775928477e-1 4.091751188488e-1 4.551042671871e-1 1.615229186607e-1 3.737618816496e-1 6.317843740392e-2 3.731253148285e-2 2.273740970575e-2 5.324725554877e-2 6.011523795774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997391143874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.112952051011e-1 5.498616556708e-1 3.868162263179e-1 6.716218881277e-1 3.872538441751e-1 5.723365017928e-1 2.621912935163e-1 5.479067456655e-1 5.834064082494e-2 4.075236154602e-2 4.958455902956e-3 4.530404299700e-2 5.875228223552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010997183452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989162693402e-1 5.458991311998e-1 4.110146283310e-1 6.618576966886e-1 4.058661535299e-1 5.126157390208e-1 2.842156835731e-1 5.892064711853e-1 4.649666775728e-2 3.795796223024e-2 2.394174846492e-3 5.520176396632e-2 5.935484178286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940803242465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.436274343689e-1 5.251308027456e-1 3.627508815037e-1 8.085179024056e-1 4.437394077482e-1 4.358515664280e-1 1.666928489958e-1 4.173511889874e-1 6.098727623348e-2 6.417840451483e-2 1.811874210997e-2 2.708674970553e-2 6.677003671805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956084565651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633356020247e-1 5.417641126372e-1 4.333308580387e-1 7.366592544481e-1 3.930783854349e-1 4.648430259741e-1 1.972376058459e-1 5.242135833076e-1 5.738293367255e-2 3.343225782505e-2 7.255081770475e-3 4.563029309084e-2 5.792157158069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948064790791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910517923998e-1 5.356335756068e-1 3.776473050793e-1 7.563783376017e-1 4.526980172179e-1 5.438063164379e-1 1.911312834158e-1 3.922818475498e-1 5.747389536787e-2 5.685950620618e-2 1.037994406793e-2 2.396124122996e-2 5.876172860974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025779509403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962591240378e-1 5.220837983267e-1 4.356575269433e-1 7.681330232684e-1 4.542729753963e-1 4.883462154853e-1 1.609278509159e-1 4.750635095058e-1 7.455490091971e-2 3.602015586042e-2 7.754713099372e-3 4.597249018065e-2 6.073322546335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977244252059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087515474448e-1 5.180138268017e-1 4.330258706147e-1 7.956943936003e-1 4.303477129084e-1 4.470341478743e-1 1.652349479015e-1 4.942486357563e-1 5.671546572245e-2 3.113489159062e-2 6.126091172489e-3 3.662584964055e-2 5.429087103110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949413177431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952661486046e-1 5.300861724113e-1 4.296857951190e-1 7.303450003925e-1 4.366332489328e-1 5.041171373834e-1 1.693268587155e-1 4.377057012875e-1 5.473389177954e-2 5.736819140941e-2 8.016524083086e-3 2.736193416852e-2 6.876657314385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.099060176528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961336912367e-1 5.093356293823e-1 4.299703024167e-1 7.921276570246e-1 4.213361371099e-1 4.856497498311e-1 2.098169431885e-1 4.740947653235e-1 9.999686195039e-2 3.818293125411e-2 1.452043514167e-2 5.894586121243e-2 6.894921145664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094340332683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.257140100296e-1 5.061340146385e-1 4.274908555493e-1 7.826049185501e-1 4.521613432093e-1 4.267616035846e-1 2.054371412113e-1 4.743256840987e-1 9.584516088288e-2 4.226825044243e-2 2.276544397129e-2 6.336234146540e-2 6.946956504986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955370182704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.205538472788e-1 5.279490595480e-1 4.230473835511e-1 7.696193702713e-1 4.175226762478e-1 3.845430048687e-1 1.761960934587e-1 4.976679504186e-1 6.978955664557e-2 3.432692677071e-2 1.655452946309e-2 5.640610536187e-2 6.119367881995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059168254828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965274304061e-1 5.466121317800e-1 4.366035109706e-1 6.920816781257e-1 4.116138683496e-1 5.368298855287e-1 2.814178414518e-1 5.631457213707e-1 5.484795792980e-2 3.896059036792e-2 3.304771231252e-3 4.810799872240e-2 4.911486859380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090704046504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893894675720e-1 5.182793972158e-1 4.188730120391e-1 7.662446356836e-1 4.333999055698e-1 4.921798044283e-1 2.145432364655e-1 4.694501599026e-1 9.828871299118e-2 4.033555018111e-2 1.545532756161e-2 6.232017579408e-2 7.194466109910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934530609603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710665358471e-1 5.395085899109e-1 3.656200010605e-1 7.408025971876e-1 4.385554767951e-1 5.531419744327e-1 2.126512865839e-1 3.944888968615e-1 5.681983241759e-2 6.620220377583e-2 1.133977303435e-2 2.507034608117e-2 5.926309561517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.085008449520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044589017801e-1 5.360630571417e-1 4.231640696384e-1 6.704429522190e-1 4.061378186307e-1 5.866368818122e-1 3.096714747963e-1 5.560522534701e-1 5.100457199977e-2 4.792074867099e-2 1.446772346306e-3 4.425928774368e-2 4.774965927063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025130479293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.118370392534e-1 5.431060829963e-1 3.974384416274e-1 6.826462794727e-1 4.049566590953e-1 5.569408184071e-1 2.636760007469e-1 5.736137827419e-1 5.110293565018e-2 4.511087074445e-2 1.237986958806e-3 4.697734814575e-2 4.648623345249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933544100398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811231579789e-1 5.408279031017e-1 3.642070456551e-1 7.486314880778e-1 4.384316743079e-1 5.346621142085e-1 2.094866167746e-1 3.857779954822e-1 5.850481982111e-2 7.000277565895e-2 1.428353586893e-2 2.393199383678e-2 6.367297962541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.118424373848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057854160716e-1 5.039674941845e-1 4.402826514023e-1 7.828611416900e-1 4.431038247524e-1 4.752082149129e-1 2.223008845384e-1 4.504060000105e-1 9.579650287316e-2 3.952049994254e-2 2.055250767328e-2 6.443152644316e-2 7.420770935380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961726956989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.302483967805e-1 5.158893133956e-1 4.216115022796e-1 8.129123985107e-1 4.409962931836e-1 3.862027025296e-1 1.669334124232e-1 4.841082514419e-1 5.946245166177e-2 2.872346091653e-2 1.031567237451e-2 4.564567460139e-2 5.867742688990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978829207735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097701871936e-1 5.159530052259e-1 4.420272133743e-1 7.882898554367e-1 4.414132110708e-1 4.937796140475e-1 1.566092378427e-1 4.325533854793e-1 5.324757770568e-2 5.068485887592e-2 5.674979103400e-3 2.825744180123e-2 6.056864057807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.100615389492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104599596583e-1 5.058288253730e-1 4.410803845919e-1 7.872291393663e-1 4.463665826643e-1 4.754296288686e-1 2.073311012547e-1 4.397262936449e-1 9.361533040682e-2 3.891791144092e-2 1.817363306159e-2 6.135397823718e-2 7.510262092377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063712023860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826910560616e-1 5.294875185307e-1 4.181034302431e-1 7.744571539694e-1 4.148475461892e-1 5.147646649615e-1 2.054647138384e-1 4.550586631539e-1 8.648239141950e-2 3.976152254088e-2 1.236056068496e-2 5.762294419512e-2 7.260985807183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972398451129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834446822106e-1 5.256170650431e-1 4.131920806088e-1 7.869543090629e-1 4.154779231170e-1 4.449395440124e-1 1.824580903978e-1 5.242543959538e-1 5.570430776619e-2 3.241324408695e-2 6.006448424229e-3 4.487243171757e-2 5.706392872715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051081887006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.005578240892e-1 5.437975418470e-1 4.351150372805e-1 6.692824802526e-1 3.999893592553e-1 5.510935467066e-1 2.770276946526e-1 5.840499589956e-1 5.167295098953e-2 3.882726277373e-2 1.704009580184e-3 5.036747099229e-2 4.759674959110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076653027190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893746268891e-1 5.192656293954e-1 4.372539500018e-1 7.858863084528e-1 4.033151877143e-1 4.796374744082e-1 2.040042499239e-1 4.813400758156e-1 9.619545740416e-2 3.754988817943e-2 1.304862382815e-2 6.099130387120e-2 6.879025130612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931065279791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722733744679e-1 5.419296588782e-1 3.657240773694e-1 7.330695715018e-1 4.434479880084e-1 5.413289466921e-1 2.112108927395e-1 3.960490217995e-1 5.705188478652e-2 6.692498308283e-2 1.305432307105e-2 2.559355944289e-2 6.340699795123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.092100577532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991450908768e-1 5.409595748684e-1 4.222973560229e-1 6.633143171345e-1 4.068465910203e-1 5.836826618183e-1 3.139119548783e-1 5.655327767048e-1 5.228968003882e-2 4.635933730055e-2 1.751553799056e-3 4.522556843238e-2 5.078411463704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995826285474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.091795804758e-1 5.463004130353e-1 3.935858288205e-1 6.888538883486e-1 3.951451356710e-1 5.500072573661e-1 2.548068402946e-1 5.594570014749e-1 5.505674355595e-2 4.975513014667e-2 1.812387452960e-3 4.544704300285e-2 4.641903582891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946596776026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683030478694e-1 5.441558500250e-1 3.685961413451e-1 7.410135316179e-1 4.397050731586e-1 5.665376497246e-1 2.074621001052e-1 4.060870108474e-1 5.635707479148e-2 5.642248876670e-2 9.086261569957e-3 2.668649870352e-2 5.618404750124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112279409950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.262291552902e-1 4.979754696153e-1 4.364534975789e-1 7.894696850825e-1 4.531874509635e-1 4.151578654767e-1 2.053157141145e-1 4.937166076226e-1 9.857329791792e-2 4.122939280436e-2 2.242402400675e-2 6.419101763276e-2 6.835623184375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980887753249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.831061436404e-1 4.978926884525e-1 4.245349475763e-1 8.651188408256e-1 4.303259452928e-1 3.383519395104e-1 1.467213266838e-1 4.712065600075e-1 6.743761747596e-2 2.913593997972e-2 1.683964178210e-2 4.929448582244e-2 6.092167619903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948248942943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871247992648e-1 5.360252640558e-1 4.127019563931e-1 7.359691373628e-1 4.311504463706e-1 5.085599450594e-1 1.755063184190e-1 4.417554263887e-1 5.688145075699e-2 5.690672167365e-2 8.243552192039e-3 2.976469276780e-2 6.765923223830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004613487013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592587038125e-1 5.538575031157e-1 4.068437800136e-1 7.007233543939e-1 4.375293834979e-1 4.850816112002e-1 1.894483211472e-1 5.169461789268e-1 8.585850433881e-2 4.908297111488e-2 1.181968545939e-2 5.046454437259e-2 5.769894561928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061625584008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980504967193e-1 5.142173832749e-1 4.199386735806e-1 8.158046596631e-1 4.359576786919e-1 4.853668231341e-1 1.717869051165e-1 4.826894931145e-1 8.428337792541e-2 3.480296175917e-2 9.097297707730e-3 4.551865706526e-2 6.411117625532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970402986433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876945560095e-1 5.301449269570e-1 4.309576072270e-1 7.636877396794e-1 4.099254320666e-1 4.510511238096e-1 1.781161658279e-1 5.220927279830e-1 5.901095637905e-2 3.554104221828e-2 6.238204409404e-3 4.109259725834e-2 5.484990660768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051394640753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033037067924e-1 5.458583037837e-1 4.321374880821e-1 6.801428281340e-1 4.135042588874e-1 5.465464290856e-1 2.661845249960e-1 5.779933366387e-1 5.136837374751e-2 3.450706200067e-2 2.128972949927e-3 4.719902784606e-2 5.052032780928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036149905188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044014524152e-1 5.180147908546e-1 4.384607596573e-1 7.917243390188e-1 4.642786720950e-1 4.759825617670e-1 1.539095142943e-1 4.869091488750e-1 6.828579957048e-2 3.318856902118e-2 5.894029688442e-3 4.061556223372e-2 5.448470569696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965685441334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959345897925e-1 5.266111994828e-1 4.016949014436e-1 7.513103933293e-1 4.574882084482e-1 5.532919834040e-1 1.758917116730e-1 4.209289416713e-1 5.338401413808e-2 4.703092231144e-2 5.884395050742e-3 2.487346977097e-2 5.136071081800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022042370031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069859470296e-1 5.459310931263e-1 4.142440181865e-1 6.834576848484e-1 3.924226619356e-1 5.798439319341e-1 2.616279392614e-1 5.559204160557e-1 5.132585252514e-2 4.148418976087e-2 1.156179510706e-3 3.985960842872e-2 4.778284742827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018045215787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.162996633674e-1 5.460896509005e-1 4.005358551530e-1 6.739320835070e-1 4.151020296511e-1 5.658039741940e-1 2.431939526213e-1 5.674007157498e-1 5.076806894309e-2 4.867051325725e-2 1.182948764079e-3 4.072164026943e-2 4.834411940899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075582590834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044292094852e-1 5.444916207631e-1 4.531229832464e-1 6.827753774630e-1 4.148422423307e-1 5.479747085618e-1 2.759890536376e-1 5.629615176824e-1 5.281114719317e-2 3.799118301029e-2 3.292546152884e-3 4.389656576899e-2 5.100443553848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025563026778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.167685997172e-1 5.368175887555e-1 4.113525248567e-1 7.190277586484e-1 4.097288527587e-1 5.592606515147e-1 2.541733711440e-1 5.377595292038e-1 4.961052236390e-2 4.290982843096e-2 2.396935790647e-3 4.034799270681e-2 4.540887088685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977267564906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.500938923523e-1 5.393883031049e-1 3.910648871510e-1 7.285093936790e-1 4.461209123410e-1 5.643769991248e-1 2.065275504527e-1 4.677979525448e-1 5.183914316097e-2 4.917218342828e-2 6.500991706990e-3 3.168647580446e-2 4.418888005536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920475855206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.322963079151e-1 5.859229933295e-1 3.997490077817e-1 6.261973319290e-1 4.283458072121e-1 5.091014328490e-1 2.029982671440e-1 5.100809831850e-1 5.383685929970e-2 4.624276155270e-2 2.995696918269e-2 4.208164274422e-2 5.366549108163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939695908537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917399956460e-1 5.351392393755e-1 4.345833265188e-1 7.170962019719e-1 4.281057434921e-1 5.008206815192e-1 1.641101067370e-1 4.760777235818e-1 4.979910436012e-2 5.389464381788e-2 8.133281958699e-3 2.974471481892e-2 5.045114473865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926356391546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640047833690e-1 5.557821628465e-1 4.375243181813e-1 6.933357782095e-1 4.184637556537e-1 4.635406260323e-1 1.734056442852e-1 5.247826575982e-1 5.002740370514e-2 3.599379124232e-2 1.041453813100e-2 4.606200790265e-2 5.301892438876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941494980561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098349432668e-1 5.387260482799e-1 4.502933814184e-1 6.783919581905e-1 4.396064567785e-1 4.784574593858e-1 1.552784545056e-1 4.830628222629e-1 5.868218905856e-2 3.541074114641e-2 1.679733460383e-2 4.477509292059e-2 5.217809874299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951006272797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865518864255e-1 5.446299638297e-1 4.287855997680e-1 7.295994064150e-1 4.988472870683e-1 5.074701941172e-1 1.620652892014e-1 4.020962014040e-1 5.181913842582e-2 5.617433052376e-2 1.240506160365e-2 2.364443315103e-2 4.691748086391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010598911105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.221054375375e-1 5.384170372361e-1 3.956092133212e-1 7.188811530798e-1 4.092318369232e-1 5.475022445726e-1 2.379527433885e-1 5.577243250150e-1 4.853616816399e-2 4.110714451278e-2 2.079318234057e-3 4.308142237103e-2 4.837086674870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966579851741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.111386440585e-1 5.193420113055e-1 4.508078267430e-1 7.742500903358e-1 4.484124642832e-1 4.493053503820e-1 1.566657747197e-1 4.778321662806e-1 4.703561811350e-2 3.261632919612e-2 7.129214455006e-3 4.062296545993e-2 5.142139640827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980246067806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053033653305e-1 5.281494837252e-1 4.596910297801e-1 7.572549244292e-1 4.697424904487e-1 4.627199681322e-1 1.348948758844e-1 4.664695992610e-1 5.256147280383e-2 3.219857440286e-2 1.024823468806e-2 5.028239393885e-2 5.072965498059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012493745610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921123344724e-1 5.185493629351e-1 4.263931982127e-1 7.690735829716e-1 4.530070597566e-1 4.970082292233e-1 1.721669967148e-1 5.013733902008e-1 5.087832139869e-2 3.630932381323e-2 7.352855496092e-3 3.909276351797e-2 4.917632689636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057687518319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051289817218e-1 5.468361867705e-1 4.438463713409e-1 6.803582705441e-1 4.049210412866e-1 5.525590424059e-1 2.599983937657e-1 5.718233492913e-1 5.345821005639e-2 3.994614753077e-2 2.266226664179e-3 4.489562288137e-2 5.164967405959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027249648243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.161907829238e-1 5.373573382064e-1 4.065528400282e-1 7.321783175316e-1 4.103780216710e-1 5.646449773863e-1 2.476019196099e-1 5.358329941524e-1 5.089821315474e-2 3.934753595828e-2 1.553924359511e-3 3.880431340132e-2 4.590846985925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965835464149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662207974333e-1 5.307666393309e-1 3.839251294629e-1 7.133251828058e-1 4.447541280809e-1 5.677282105136e-1 1.936350968179e-1 4.822744277176e-1 5.011606595511e-2 4.940061450592e-2 4.021082831034e-3 3.475731103333e-2 4.491077766058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005932359828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608946619812e-1 5.352896600757e-1 4.199448440558e-1 7.501569964398e-1 4.423660157626e-1 4.970332287312e-1 1.856418800364e-1 5.216349411368e-1 4.998176173752e-2 4.019837843388e-2 9.881735856206e-3 4.196084154824e-2 5.094741403300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949706329122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937886994851e-1 5.332922864092e-1 4.351270185097e-1 7.397154337658e-1 4.378125467379e-1 5.034585165616e-1 1.581975773909e-1 4.640946431042e-1 4.968822942388e-2 4.925856766552e-2 8.104573010608e-3 2.771562998380e-2 4.945260707381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936564059930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786009246117e-1 5.406030159483e-1 4.246137914532e-1 7.195118277994e-1 4.114240887109e-1 4.896492064671e-1 1.676961880672e-1 5.185426467014e-1 5.013905934425e-2 3.535148171981e-2 6.476583019751e-3 4.350242005035e-2 5.045282603637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999878602714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936580184011e-1 5.228930773144e-1 4.435317417594e-1 7.763264681231e-1 4.531848603922e-1 4.742861379612e-1 1.571976226384e-1 4.856190361592e-1 5.223220639152e-2 3.172037649696e-2 8.835260865192e-3 5.032476831525e-2 5.006902789629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935958122339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780857189372e-1 5.509092971415e-1 4.087207612806e-1 6.967360364533e-1 4.861619633733e-1 5.212843491833e-1 1.633378145156e-1 4.362417842255e-1 5.009553579703e-2 5.450384013327e-2 1.210009413117e-2 2.931465788358e-2 4.846626928378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025328798122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.165203667181e-1 5.374090825789e-1 4.047250241595e-1 7.243547860807e-1 4.049628388272e-1 5.443620506491e-1 2.553708716269e-1 5.541272115677e-1 5.218389744914e-2 4.228701114046e-2 1.933476888207e-3 3.901816306076e-2 4.807401737483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919733147606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978660754997e-1 5.459054976161e-1 4.410604085475e-1 6.991990445797e-1 4.358833885585e-1 4.389386615506e-1 1.585388296101e-1 5.062576255955e-1 4.828484762217e-2 3.647368337191e-2 1.269841054486e-2 4.513502715281e-2 5.349164735667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966608748623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896539056861e-1 5.433756513588e-1 4.611703589982e-1 7.146085473248e-1 4.441394623862e-1 4.522776875212e-1 1.572056952991e-1 4.898396305800e-1 5.476525187112e-2 3.765266276749e-2 1.740603448964e-2 5.189520806467e-2 5.261865227548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981290298243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608081028941e-1 5.477456895671e-1 4.187676892547e-1 7.181398960381e-1 4.323613954820e-1 4.948756918721e-1 1.881595691771e-1 5.229349876035e-1 5.217896673734e-2 4.188045228985e-2 1.230430233065e-2 3.858532111641e-2 5.254823387972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071149548256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025225905485e-1 5.471562076661e-1 4.656573098495e-1 6.872059308369e-1 4.120236628542e-1 5.313314688969e-1 2.725576304325e-1 5.618608309925e-1 5.502761612688e-2 3.773556572453e-2 3.795199967160e-3 4.227344234014e-2 5.200209201969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029047598682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.115630202749e-1 5.416166212606e-1 4.104226411735e-1 7.136186865776e-1 4.140227901267e-1 5.654273083896e-1 2.522312599818e-1 5.384258301608e-1 5.111801117470e-2 4.203339699877e-2 1.823488822160e-3 4.112026845568e-2 4.562427528534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968037449802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630577308921e-1 5.305075390146e-1 3.836063366137e-1 7.137053022328e-1 4.460991847004e-1 5.653054901323e-1 1.955029188517e-1 4.834050685266e-1 4.934599213859e-2 5.005263867763e-2 4.234987086735e-3 3.822799095264e-2 4.498626998264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033054640822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919181047760e-1 5.093865788965e-1 4.304828876777e-1 7.993174182689e-1 4.494142307270e-1 4.959238180147e-1 1.842611611125e-1 4.933529446481e-1 5.078093333633e-2 3.538197380811e-2 7.304306859480e-3 3.762194701423e-2 4.790833568234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931334902933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926991223580e-1 5.410214931254e-1 4.327785283638e-1 7.099141736737e-1 4.417892703722e-1 5.027563670843e-1 1.506226637033e-1 4.690552477568e-1 4.955628545108e-2 5.110581370477e-2 9.935152972523e-3 2.798731243637e-2 5.211347193096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.904737818002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679294326355e-1 5.604094759017e-1 4.199531345984e-1 6.769742803849e-1 4.153803515748e-1 4.840266385022e-1 1.737720633669e-1 5.066369091980e-1 5.240891675410e-2 3.451541160810e-2 1.242619361889e-2 4.901374775493e-2 5.129126210350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967064894155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907409439805e-1 5.410898884044e-1 4.474396857062e-1 7.356730404092e-1 4.711781130019e-1 4.535402806539e-1 1.447053194533e-1 4.782080492317e-1 5.196967360122e-2 3.473317183350e-2 1.319812257544e-2 5.244594512973e-2 5.214266017373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948230366299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020467421466e-1 5.347668895150e-1 4.299767349403e-1 7.209792606780e-1 4.936522872569e-1 5.033563172588e-1 1.540421069520e-1 4.226720550427e-1 5.142217350627e-2 5.255390113042e-2 1.055170699265e-2 2.496482795624e-2 4.724536292262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020478556182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.262283392844e-1 5.337119509785e-1 3.979463504898e-1 7.469583817175e-1 4.156471504039e-1 5.457863344186e-1 2.362245586229e-1 5.441672084824e-1 4.831682014604e-2 3.777232481911e-2 2.024267549544e-3 3.791895162842e-2 4.777591764068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950417858326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031996649018e-1 5.313335264980e-1 4.583668022319e-1 7.329301939970e-1 4.423414620912e-1 4.546465914208e-1 1.538200404400e-1 4.888066108424e-1 4.874846930409e-2 3.228952223658e-2 8.600591670628e-3 4.444514670534e-2 5.088923598632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974196664007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164362322971e-1 5.219261908542e-1 4.654359613885e-1 7.556802227219e-1 4.740214139343e-1 4.506728091623e-1 1.357073484279e-1 4.664464548111e-1 5.026115287238e-2 3.055405678354e-2 8.697764245401e-3 4.682104004893e-2 5.153601645927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022851067035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803465342499e-1 5.165878189961e-1 4.152952696282e-1 7.634942690287e-1 4.484069798271e-1 5.167673811911e-1 1.926824531804e-1 5.083020461263e-1 4.950142436426e-2 3.627131797530e-2 6.817407181277e-3 3.861038485653e-2 4.976778043006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920705182545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774348763203e-1 5.767812672048e-1 4.750522818549e-1 6.573740100014e-1 4.654732200061e-1 4.284090940109e-1 1.525900027439e-1 4.874720539380e-1 4.578005159982e-2 3.731911409181e-2 2.439790058993e-2 4.287026176686e-2 4.975104841589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970855980155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805021428710e-1 5.369224899983e-1 4.534894635660e-1 7.349211701532e-1 4.527508153125e-1 5.066917996651e-1 1.673821811793e-1 4.611770284760e-1 5.115074621468e-2 4.237991903040e-2 9.358844368088e-3 2.979735434450e-2 4.433202497533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014128922257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.582058030939e-1 5.244073032662e-1 4.363420466115e-1 7.570604673087e-1 4.089877617867e-1 5.272359892397e-1 2.010012407871e-1 5.296038587197e-1 4.776057703982e-2 3.461704969801e-2 3.414525291355e-3 3.571132166403e-2 4.978097775042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001866780857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.363592257537e-1 5.327213950314e-1 4.349574587122e-1 7.338233792883e-1 4.047232096228e-1 5.297956496115e-1 2.140218899397e-1 5.398346707503e-1 4.697628047423e-2 4.035237838004e-2 1.720828174368e-3 3.963022408482e-2 4.695019103399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057224117160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.234656703621e-1 5.324352084057e-1 4.439870811693e-1 7.272497549792e-1 4.203768850710e-1 5.338918419316e-1 2.500583697256e-1 5.440367695795e-1 4.829181814547e-2 3.735633424858e-2 3.086352207306e-3 4.343861200160e-2 4.954941933317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001134383591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549249771649e-1 5.216534362894e-1 4.323193255627e-1 7.430736134156e-1 4.296310057348e-1 5.246027517044e-1 2.142377093305e-1 5.062600262829e-1 4.996132278672e-2 4.083600808746e-2 3.235299032830e-3 3.563400232514e-2 4.476490587332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013856285622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.374012410602e-1 5.328077134055e-1 4.375376837329e-1 7.488113635526e-1 4.059888783822e-1 5.264436540053e-1 2.068723151261e-1 5.403770450937e-1 4.932841363900e-2 4.158817616636e-2 1.553464314571e-3 3.825146808411e-2 4.689486905968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023072771608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.444677085549e-1 5.316293258689e-1 4.442316483554e-1 7.425986083510e-1 3.929605128259e-1 5.112533399732e-1 2.157201756164e-1 5.582303511431e-1 4.821791276176e-2 3.422465039935e-2 2.569881047449e-3 4.165726254996e-2 5.531139416049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949875332641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739985439948e-1 5.476364703079e-1 4.630279925646e-1 7.138160108191e-1 4.258133509550e-1 4.748128543529e-1 1.698882979533e-1 4.934128631141e-1 5.012932651355e-2 3.472569321249e-2 1.017047924349e-2 4.437582577744e-2 4.806762383243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010845258549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.403208776869e-1 5.264448434569e-1 4.066290278920e-1 7.498776945818e-1 4.293861771692e-1 5.360347063801e-1 2.231194530275e-1 5.258283528040e-1 4.984136089926e-2 3.611132239873e-2 2.904607171330e-3 3.777448518886e-2 4.657234989247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993007586265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.447730885724e-1 5.335869862937e-1 4.175381451631e-1 7.288585009276e-1 4.063492828894e-1 5.361702453841e-1 2.021979061326e-1 5.429167041376e-1 4.763820218273e-2 4.163169600971e-2 1.711363190757e-3 4.038722176396e-2 4.924824361714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996400961902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.427849272181e-1 5.316069275822e-1 4.212856426380e-1 7.459966989955e-1 3.942963233778e-1 5.259633195144e-1 2.079217002677e-1 5.519127857146e-1 4.595801202983e-2 3.607318717881e-2 1.737745722616e-3 4.045733274893e-2 5.040635891382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.910360802764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891058950358e-1 5.645476595553e-1 4.705823874360e-1 6.676336534696e-1 4.410538101506e-1 4.805546464288e-1 1.507018043364e-1 4.470164528777e-1 5.177143709518e-2 3.617793745507e-2 1.942862197621e-2 4.561900675963e-2 4.616749018795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926780510708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146578069957e-1 5.604833231376e-1 4.817980546013e-1 6.765819355174e-1 5.111114854367e-1 4.435662664337e-1 1.278800002258e-1 4.217807731857e-1 4.851660837943e-2 4.612803819847e-2 1.997722179087e-2 2.854498960517e-2 4.575400720069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009652433821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659210077823e-1 5.216977670565e-1 4.636548674811e-1 7.559807508737e-1 4.149159231014e-1 4.709949244000e-1 1.988606966748e-1 5.463551037662e-1 4.337852733063e-2 2.537215283172e-2 3.991513414500e-3 4.460928506695e-2 5.391991404098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005625878694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.297414724021e-1 5.362154190134e-1 4.322146826405e-1 7.298613159705e-1 4.010539543838e-1 5.267038784956e-1 2.201242043015e-1 5.519924698946e-1 4.713546634206e-2 3.822972064119e-2 1.601528443819e-3 4.181598223471e-2 4.893578393055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042395785926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.266247769999e-1 5.337165166684e-1 4.309111636801e-1 7.240658014009e-1 4.231605603474e-1 5.394793469030e-1 2.407595069848e-1 5.424056889858e-1 4.934750846300e-2 3.593794331272e-2 2.524318357627e-3 4.281330089377e-2 5.064935292836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990734422559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.450321576546e-1 5.278685183437e-1 4.075816358249e-1 7.341471097831e-1 4.345620881774e-1 5.454517458737e-1 2.160704781347e-1 5.068029668833e-1 5.202888728570e-2 4.024734491898e-2 2.719141948835e-3 3.351798691349e-2 4.470436081677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013724219444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340405390406e-1 5.354265618094e-1 4.403959336585e-1 7.296690018533e-1 4.101327617871e-1 5.299010481933e-1 2.134821847719e-1 5.423243920085e-1 4.855594998799e-2 3.920863954721e-2 1.654341821881e-3 4.184237822679e-2 4.709048673803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024897866259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.438379070776e-1 5.288149533417e-1 4.344762730163e-1 7.551557566965e-1 3.931196595115e-1 5.141288942686e-1 2.205194790990e-1 5.554402282964e-1 4.791760504766e-2 3.538092944420e-2 2.344204341754e-3 3.928295500712e-2 5.447902111084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918057870001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878679658750e-1 5.659474832134e-1 4.763574222507e-1 6.725876296621e-1 4.581636938545e-1 4.618405257991e-1 1.492136045242e-1 4.444572420619e-1 4.973374782934e-2 3.651362793594e-2 2.228746704246e-2 4.640045915745e-2 4.668700079478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003977765587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.487154883049e-1 5.248336952758e-1 4.164815345962e-1 7.432552577329e-1 4.386799891435e-1 5.356144702076e-1 2.178522657488e-1 5.045485291818e-1 5.283625401846e-2 3.888274386207e-2 3.154457275259e-3 3.401335266755e-2 4.510972757167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998159454450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.409422352134e-1 5.340928292684e-1 4.245769033287e-1 7.281164926623e-1 4.035568043324e-1 5.376620883511e-1 2.078409741420e-1 5.417682993296e-1 4.862228859171e-2 4.043226254741e-2 1.658044817805e-3 3.992158398928e-2 4.896864787602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002613025450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.447194878823e-1 5.329012857509e-1 4.311396118017e-1 7.345010350103e-1 4.057499534715e-1 5.228932165665e-1 2.054752239653e-1 5.492164989241e-1 4.728092269908e-2 3.724822590555e-2 1.843813830182e-3 4.115252293538e-2 4.849122670775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959414915320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710460575457e-1 5.406558601720e-1 4.541175134481e-1 7.279175953434e-1 4.237193302169e-1 4.788598006028e-1 1.739567362323e-1 5.051264737399e-1 4.878570591969e-2 3.763994136014e-2 7.730627319728e-3 4.183671231727e-2 4.802256110252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935958816187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048303671116e-1 5.558624008404e-1 4.758931009288e-1 6.917666971685e-1 4.838562979863e-1 4.581932524503e-1 1.361643373196e-1 4.362527294677e-1 4.913234534806e-2 4.975344267130e-2 1.771159081949e-2 2.970648564480e-2 4.683576842998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020315919113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667828760426e-1 5.151474850729e-1 4.531470684168e-1 7.848532822287e-1 4.139169015705e-1 4.835746918180e-1 2.001973615860e-1 5.364830406487e-1 4.446306960076e-2 2.826073861800e-2 3.346987432043e-3 3.879831567142e-2 5.134410040705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010638023701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.262733819006e-1 5.402085291183e-1 4.325081338270e-1 7.159556138913e-1 4.121150368365e-1 5.333778237228e-1 2.199781595137e-1 5.463101095514e-1 4.714421750697e-2 4.062310927875e-2 1.703606617630e-3 4.444906399663e-2 4.999123793952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049307741376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.322441576820e-1 5.304896394153e-1 4.477459329295e-1 7.512939570885e-1 4.160391665562e-1 5.309833950639e-1 2.306065778901e-1 5.360682392175e-1 4.987876970079e-2 3.233631835629e-2 2.754928318651e-3 3.967752838677e-2 4.918913077080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003629071245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.338150569591e-1 5.332775929412e-1 4.005654662528e-1 7.287869384268e-1 4.225372574605e-1 5.421944402806e-1 2.232861081681e-1 5.413607184220e-1 4.815650199694e-2 3.848767436231e-2 2.429622474059e-3 4.066932347665e-2 4.806237002392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020977888031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.255570828631e-1 5.360066708350e-1 4.421407176788e-1 7.300944257114e-1 4.001667483994e-1 5.261594554917e-1 2.271071626145e-1 5.557547038943e-1 4.800242619854e-2 3.925571333737e-2 1.750062789916e-3 4.047023177652e-2 4.851248644053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995270166087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542288102701e-1 5.316172503807e-1 4.694736177269e-1 7.474161952521e-1 3.935026568426e-1 4.375712910368e-1 2.046126982952e-1 5.708523351215e-1 4.460643383979e-2 2.948154693052e-2 3.233817443519e-3 4.929008644286e-2 5.938342650469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986422833595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870077761370e-1 5.187298825171e-1 4.364708031541e-1 7.489261966828e-1 4.261631550185e-1 4.938408527142e-1 1.819486591348e-1 5.174050099478e-1 4.786015498352e-2 3.787873877193e-2 4.524748025546e-3 3.791229868984e-2 4.775455781830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988490196998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.421793023998e-1 5.334326613158e-1 4.080618301358e-1 7.283938410646e-1 4.102749789424e-1 5.353120252887e-1 2.037631448404e-1 5.483451989172e-1 4.927204213940e-2 3.685780821847e-2 1.805129456513e-3 4.210807442971e-2 4.868415984958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010474173263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.479469512754e-1 5.286150262851e-1 4.190065025241e-1 7.606740322462e-1 3.990921247577e-1 5.314836966051e-1 2.060816203751e-1 5.396488677530e-1 4.837232774794e-2 3.697412951730e-2 1.931891462740e-3 3.897429298439e-2 5.167270972845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985022791573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.499363406232e-1 5.292842063231e-1 4.028836718952e-1 7.489507631400e-1 3.955579298596e-1 5.280768534359e-1 2.042279800505e-1 5.538868482082e-1 4.374517043409e-2 3.465768586758e-2 1.851001553196e-3 4.171437918038e-2 5.024996100247e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.229434968497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.683232614520e0 1.477621003257e-1 1.504756434430e0 1.458537079439e0 1.635151881321e0 -5.282656868993e-2 -1.045194858340e-1 -7.866185073678e-2 5.238812557547e-3 1.120635031751e-2 5.692082746045e-3 9.261765509204e-3 4.603752591747e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.234083110675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.698293264053e0 1.398041728829e-1 1.473395160207e0 1.670920629085e0 1.484515625346e0 -5.878091241085e-2 -1.629441886499e-1 -5.161593424359e-2 6.670149232295e-3 1.110398470042e-2 4.318653017703e-3 1.247583661186e-2 5.926670843677e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.224755727395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.691226715011e0 1.443406649958e-1 1.442583650878e0 1.654679343581e0 1.512292387687e0 -5.186197612437e-2 -1.567312262805e-1 -5.224687789702e-2 6.856815355664e-3 1.142775241784e-2 4.464581398387e-3 1.187521864759e-2 5.848677725981e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.170623594867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.629647305491e0 1.805177102980e-1 1.375732301361e0 1.960601217889e0 1.173196522550e0 -9.842554907144e-3 -2.058056642028e-1 1.370537457927e-2 1.048387068573e-2 1.289524821183e-2 5.100868581452e-3 1.333942261863e-2 1.105197171094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.187657668234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.640228428267e0 1.721809474937e-1 1.344685989953e0 1.960044030612e0 1.251819843755e0 -1.600142049089e-2 -2.134473799544e-1 -3.275773327715e-3 1.001771801449e-2 1.288850807456e-2 4.916269479204e-3 1.329640678286e-2 1.030409957524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.202221497558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.659578041435e0 1.614068330337e-1 1.245500643230e0 1.990522931496e0 1.350465161871e0 -1.216602312243e-2 -2.260560259476e-1 -1.654371062769e-2 9.752822092698e-3 1.270739060678e-2 4.259664500983e-3 1.304729273396e-2 9.746476256565e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.861878293283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.293428856617e0 3.727753072207e-1 9.579366463696e-1 1.780733497710e0 8.706323288635e-1 2.374110968143e-1 -3.035331608754e-2 2.656729084753e-1 3.195999681860e-2 1.523069950266e-2 1.600232751871e-2 1.734228631337e-2 3.310565714709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.805782323139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.249705054893e0 4.084071679318e-1 9.683195394646e-1 1.751549173736e0 7.436208833879e-1 2.229643374797e-1 -1.224077832952e-3 3.417855777770e-1 3.520428699331e-2 1.658719076129e-2 1.679478585178e-2 1.821145539900e-2 3.385694729639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.818382169687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.248627456973e0 4.013688560999e-1 9.517244680243e-1 1.735893554151e0 8.032742075409e-1 2.686194486472e-1 -3.461454745549e-3 2.928153494912e-1 3.306086262838e-2 1.532468105842e-2 1.667842064685e-2 1.875637827590e-2 3.569994089454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.806897992565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.280226862984e0 3.939435009073e-1 9.476309459162e-1 1.780714010179e0 7.209982561896e-1 2.328414549956e-1 -1.079527123454e-2 3.403868632311e-1 3.483755084674e-2 1.653450427576e-2 1.669298874527e-2 1.868031397191e-2 3.420601155740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.799445146816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.262893555800e0 4.024869091110e-1 9.369271799950e-1 1.761032542845e0 7.311660783610e-1 2.331368661990e-1 -2.258538029084e-3 3.515406261102e-1 3.585818019873e-2 1.672523477707e-2 1.647961401227e-2 1.900744573061e-2 3.444945170459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.959071925132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.368312357119e0 3.180627458058e-1 1.056143467187e0 1.789156356675e0 1.027413082490e0 1.792521116805e-1 -8.103385664704e-2 2.050740829321e-1 2.682044688854e-2 1.531782318679e-2 1.468989635812e-2 1.350262519091e-2 2.636078626508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.754153132211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.071717022542e0 4.699626484487e-1 1.134793865948e0 1.508120463102e0 8.049909547953e-1 2.265552777032e-1 4.138970921854e-2 3.953100593829e-1 2.320541488843e-2 1.407731944080e-2 1.872211515253e-2 1.399857063453e-2 3.130971095296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.833130307682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190094469243e0 4.164558985999e-1 1.095791879707e0 1.649564332652e0 8.534845614783e-1 1.955762237265e-1 -9.835811593135e-3 3.353112192458e-1 2.766996331543e-2 1.539092139954e-2 1.719033239315e-2 1.509209846774e-2 3.134421904627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.851991064473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.306708786604e0 3.761417883077e-1 1.015279225651e0 1.788470496699e0 7.783867315811e-1 1.966123062230e-1 -2.674307848389e-2 3.033405439666e-1 3.228870247950e-2 1.620004447159e-2 1.610620626903e-2 1.716590935378e-2 3.203340135090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.894818900626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.357421860944e0 3.424146805754e-1 1.015066529815e0 1.834730033079e0 8.418127885482e-1 1.950803506166e-1 -5.194783049301e-2 2.519649765108e-1 2.950474072160e-2 1.631428589071e-2 1.589961000853e-2 1.620006557765e-2 3.035680883124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.897233081079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.386780414176e0 3.301902847575e-1 9.727676370052e-1 1.847752814309e0 8.593404830043e-1 1.964227330749e-1 -5.453398955993e-2 2.497581894492e-1 3.140507315110e-2 1.601396206772e-2 1.487400377912e-2 1.594532473887e-2 3.051615112569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.890373472458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.286552347140e0 3.642110242096e-1 1.016736127937e0 1.737078401149e0 9.400668623723e-1 2.074982921184e-1 -4.160596341478e-2 2.739621859406e-1 2.986786730452e-2 1.700314068392e-2 1.574838973212e-2 1.444884562188e-2 2.880595166326e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.547486702923e-1" y3="-1.472766689624e-1" z3="-4.238359714413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.287995597956e0" y3="4.028697273615e-1" z3="-5.046736032096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.837127442306e-1" y3="2.025255142773e0" z3="1.337342708680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875795622187e-2" y3="2.834785035577e0" z3="9.278937448176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584181753894e0" y3="-2.195536139352e-1" z3="1.413169989051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.022553518854e0" y3="6.571883524132e-1" z3="1.589445885170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231580258923e0" y3="2.182182290741e0" z3="1.044327461671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483227204658e0" y3="3.055631038032e0" z3="5.924157497425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.997599504852e0" y3="-8.838953982639e-2" z3="-1.380850563580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.899186158222e0" y3="5.876522439621e-1" z3="8.671835065605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672802329500e0" y3="2.058027919239e0" z3="2.571646200225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.766192545878e0" y3="3.059667420204e0" z3="1.176500167490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.255463301813e0" y3="-1.137173009308e-1" z3="-2.775465045684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.104289885092e0" y3="4.656527241189e-1" z3="-5.521138238093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.358174623777e0" y3="1.956262963713e0" z3="1.577284277848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459252544206e0" y3="2.849375807758e0" z3="1.016618339420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.944836138189e0" y3="-2.196167532889e-1" z3="1.395465245356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.366180426969e0" y3="6.544284098394e-1" z3="1.369409842360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.575719632128e0" y3="2.172948016354e0" z3="8.432426107033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840851855317e0" y3="3.051052509322e0" z3="5.448247838536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239105769621e1" y3="-8.260963720252e-2" z3="-1.524750679274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.126827928127e1" y3="5.858239297338e-1" z3="1.008142142956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104604878885e1" y3="2.113163765907e0" z3="4.026834676104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217338952400e1" y3="2.884076488490e0" z3="1.106004270525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.461506313582e1" y3="-1.296829356176e-1" z3="-4.398865939140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350466586786e1" y3="5.708474736519e-1" z3="-4.174773238427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353355997355e1" y3="1.888030258333e0" z3="1.425417221844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478559108397e1" y3="2.858903133816e0" z3="8.991081133990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.744731569692e1" y3="-1.612377412750e-1" z3="1.494874234378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.570674059623e1" y3="7.814810407617e-1" z3="1.430241448631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593549101070e1" y3="2.202196780166e0" z3="9.131455628604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719414079138e1" y3="3.041138347606e0" z3="5.586932053228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.975571632347e1" y3="-9.166690460351e-2" z3="-1.323487464155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.867178085762e1" y3="5.820894653130e-1" z3="1.025390580629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837493351579e1" y3="1.998451658049e0" z3="1.443131581313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948066997540e1" y3="3.194748367894e0" z3="1.144380205923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353115502748e-1" y3="4.372297078174e0" z3="4.459609410202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232473263857e0" y3="5.083723503992e0" z3="4.403682733920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.126503444740e0" y3="6.379281377289e0" z3="-1.403338127829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.258158571429e-3" y3="6.985036884629e0" z3="-2.801216417451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.430140441901e0" y3="4.316410779064e0" z3="-8.314862307414e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272075133650e0" y3="4.991825932501e0" z3="-7.961427161996e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.139516728831e0" y3="6.319120188673e0" z3="-9.258867067041e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.254016228155e0" y3="6.941778054840e0" z3="8.437183415471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.748909914165e0" y3="4.432976844872e0" z3="9.610440040891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.567465895424e0" y3="4.915630161754e0" z3="-2.976134828917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647718121125e0" y3="6.187765406888e0" z3="9.124395098994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.102054294739e0" y3="6.946466131863e0" z3="1.031582275830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.524126891074e0" y3="4.388210872415e0" z3="5.505428232531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125658894828e0" y3="5.089407288104e0" z3="4.870319231476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.247731631313e0" y3="6.377667533214e0" z3="-1.567789228212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373820844595e0" y3="6.989397612522e0" z3="-3.039174215192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.801245791844e0" y3="4.318376546510e0" z3="-8.723993070901e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647142298163e0" y3="4.989386853201e0" z3="-1.394624634382e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.483948585128e0" y3="6.308408662782e0" z3="-2.281939647318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.640423384709e0" y3="6.905606375974e0" z3="1.060444051775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212540172503e1" y3="4.410072749837e0" z3="8.064063856963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094321326177e1" y3="4.901914800202e0" z3="-2.175096701452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109515591051e1" y3="6.186550762856e0" z3="8.573646214392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242803380446e1" y3="6.954894667719e0" z3="6.197952792308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.491064269457e1" y3="4.411088133028e0" z3="7.478402054333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348992565195e1" y3="5.131169298745e0" z3="6.662160797969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.360065001766e1" y3="6.427162876404e0" z3="-1.273679928135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474558709655e1" y3="6.994254468746e0" z3="-1.407086434873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717168464452e1" y3="4.292271979094e0" z3="-7.644989534600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604298891606e1" y3="4.988460742259e0" z3="-1.347096782615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.582750488747e1" y3="6.265429109080e0" z3="-5.401865288994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.695135700012e1" y3="7.136912154494e0" z3="1.614487064843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.946611075941e1" y3="4.435652844359e0" z3="1.059211134970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.827883034074e1" y3="4.864250141009e0" z3="-5.671164148291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861182780389e1" y3="6.232434151888e0" z3="1.525936632309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.988009189086e1" y3="7.006479647334e0" z3="1.198185672303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.539429553511e-2" y3="8.249994191760e0" z3="9.967620861753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285982732292e0" y3="9.224160691963e0" z3="6.264784222273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.417021501674e0" y3="1.074272284217e1" z3="6.498978431639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.137203454636e-2" y3="1.154534987001e1" z3="9.589911454240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466493938365e0" y3="8.495558982241e0" z3="4.303776095048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235446383207e0" y3="9.143906439168e0" z3="1.107523959366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358980700520e0" y3="1.082074792174e1" z3="1.300888371545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.594202947800e0" y3="1.132390139357e1" z3="-6.123952788470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934711387324e0" y3="8.519211165099e0" z3="6.227756086105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676632746349e0" y3="9.469575585959e0" z3="8.162109367243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693484499944e0" y3="1.070738558151e1" z3="-2.228703708752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.808092302837e0" y3="1.140411627956e1" z3="-2.372602239421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409832319601e0" y3="8.255182965964e0" z3="1.018540850834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.099681961900e0" y3="9.206483618413e0" z3="9.779816298010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.952229139225e0" y3="1.083046261145e1" z3="1.086382046684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417840989779e0" y3="1.154071243139e1" z3="8.179505272987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.769442464619e0" y3="8.525797927299e0" z3="9.498580193919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627748031933e0" y3="9.255390699762e0" z3="4.756935731990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.746041554795e0" y3="1.077549533690e1" z3="5.487663243954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.906214031180e0" y3="1.129661850478e1" z3="-1.848299286373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228475424689e1" y3="8.500777948480e0" z3="3.844216546358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109050785760e1" y3="9.476113120487e0" z3="9.342668566302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104867198574e1" y3="1.072238607712e1" z3="-3.004813499882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.210571490023e1" y3="1.143486601904e1" z3="-4.236998106227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479055040635e1" y3="8.235640594100e0" z3="9.693875160545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353339323573e1" y3="9.099633264128e0" z3="9.571893004686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337511759638e1" y3="1.085615925920e1" z3="1.405192273418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481715028237e1" y3="1.156340244080e1" z3="1.064049767064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715638185677e1" y3="8.598489859542e0" z3="1.214200046162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593975235580e1" y3="9.238545593185e0" z3="2.801643605308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.612031289896e1" y3="1.074853408761e1" z3="4.945659100905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727865743390e1" y3="1.129017553917e1" z3="-2.674737848356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966856133439e1" y3="8.511299467867e0" z3="4.992085791498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843558685584e1" y3="9.415876086822e0" z3="6.117708691533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843843758066e1" y3="1.069481507299e1" z3="-1.210723652648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957401853203e1" y3="1.139011247937e1" z3="-1.314561186485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.323213863975e-2" y3="1.282886633587e1" z3="-3.583730709826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248846292525e0" y3="1.344328669833e1" z3="-9.547161403530e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.288836231162e0" y3="1.473817509488e1" z3="1.495028593224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213274519106e-1" y3="1.558664403072e1" z3="1.269513870575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.436176639936e0" y3="1.264216320769e1" z3="1.356636529375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.127201327865e0" y3="1.336916684928e1" z3="1.592378706971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203817289795e0" y3="1.487816018969e1" z3="1.084828597767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466653187044e0" y3="1.577360250058e1" z3="1.891460849227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.985934980251e0" y3="1.272797977906e1" z3="-1.929782344026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.830239410336e0" y3="1.336639857443e1" z3="1.580690602462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734949706620e0" y3="1.489176835027e1" z3="1.888650838769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960975563719e0" y3="1.560698812179e1" z3="8.705616346593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.286330689746e0" y3="1.283491560527e1" z3="-2.218849536651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129705481195e0" y3="1.344885975601e1" z3="-2.796473644803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143895912851e0" y3="1.476034733031e1" z3="6.943921314854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.335438615707e0" y3="1.555191447286e1" z3="1.587100876067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.793648777473e0" y3="1.262437590761e1" z3="1.597090202203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.503430033535e0" y3="1.339319090652e1" z3="1.140359077961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.561582735821e0" y3="1.487615523801e1" z3="1.565992424916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794659129966e0" y3="1.575536024172e1" z3="1.692896888732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235828202744e1" y3="1.273387485191e1" z3="-2.683197948788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117125852968e1" y3="1.333802986639e1" z3="1.684519104382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105251896397e1" y3="1.490435624955e1" z3="1.802017137451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233977653393e1" y3="1.554972168480e1" z3="1.469102993140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.464754472787e1" y3="1.284334032900e1" z3="-5.692290499906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349219862066e1" y3="1.344615298957e1" z3="-3.608070083858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351962545780e1" y3="1.476038509639e1" z3="8.527874751822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469494727516e1" y3="1.561999258424e1" z3="7.544627342856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720348712915e1" y3="1.263855245582e1" z3="1.534980273800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587693511653e1" y3="1.338990903687e1" z3="1.485453646828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590661598226e1" y3="1.491416261616e1" z3="1.917763058766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720048715510e1" y3="1.576623154767e1" z3="1.652680503487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972264395114e1" y3="1.271256935054e1" z3="-2.627270340991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856251770102e1" y3="1.337559925785e1" z3="1.579590024890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851996796053e1" y3="1.492038499625e1" z3="1.834968208254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970307253625e1" y3="1.563899045663e1" z3="6.060298283873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.926416574153e-3" y3="1.710501712583e1" z3="2.206303174052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306401998697e0" y3="1.785668715933e1" z3="2.116404417471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241672334033e0" y3="1.921131529332e1" z3="-8.391646380187e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466085013176e-2" y3="1.983395140488e1" z3="-2.293887816492e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444150206104e0" y3="1.710992067890e1" z3="-5.127890216459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.309965326849e0" y3="1.779095405913e1" z3="-5.548960775547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.184892603255e0" y3="1.913080445342e1" z3="-5.878432272265e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448509353673e0" y3="1.968126607415e1" z3="-2.596355376724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.765125260896e0" y3="1.705701430288e1" z3="2.063386188606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.606948056561e0" y3="1.778242249038e1" z3="-2.337858905066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711493815776e0" y3="1.914647069143e1" z3="-4.644245407313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886884324009e0" y3="1.984399075295e1" z3="-2.642761078202e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466088406968e0" y3="1.700208369922e1" z3="1.967105710408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.077547582671e0" y3="1.781565367890e1" z3="2.722015311763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152528884116e0" y3="1.929044553931e1" z3="-6.033016805200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378159912109e0" y3="1.983480436203e1" z3="-9.940581986484e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822619188277e0" y3="1.710980296234e1" z3="-4.440619814757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.684784409470e0" y3="1.780496950136e1" z3="-5.325589960172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.562878276296e0" y3="1.913301412038e1" z3="-1.010708821438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808349326778e0" y3="1.967623121723e1" z3="-2.092767717180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219017698412e1" y3="1.701737890575e1" z3="2.014839170100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.096700341187e1" y3="1.780368883680e1" z3="-5.128959936621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107971763607e1" y3="1.913643411962e1" z3="-7.360917848122e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226552104861e1" y3="1.983971225489e1" z3="-7.255769495644e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488352390247e1" y3="1.706693044315e1" z3="1.864577784497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359645999621e1" y3="1.781573803405e1" z3="2.327548596845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350462723667e1" y3="1.925654538947e1" z3="-4.524941695818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475631115075e1" y3="1.982398730690e1" z3="-7.748467554127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719580067499e1" y3="1.711231038550e1" z3="-4.493702484911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603481407273e1" y3="1.777628307415e1" z3="-1.267478702033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592369032963e1" y3="1.914101669336e1" z3="-8.187110157323e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715549590196e1" y3="1.961942084989e1" z3="-4.537485068209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956141069957e1" y3="1.707354253115e1" z3="9.931919903907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839527111449e1" y3="1.776164569591e1" z3="9.521509195629e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845698120608e1" y3="1.914170848769e1" z3="1.589923089193e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962633055649e1" y3="1.983284817966e1" z3="-7.534084145469e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.489466330548e-1" y3="1.636140042723e1" z3="-1.387536197100e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.267136825960e0" y3="1.664632783917e1" z3="-1.298133906078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.328426898940e1" y3="1.660987537369e1" z3="-1.313410412324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.400676344533e0" y3="1.427768689355e1" z3="-1.113544465902e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.966066503582e0" y3="1.424349483935e1" z3="-1.133617284389e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.713636447043e1" y3="1.420230810866e1" z3="-1.123086371399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.878195377398e-1" y3="9.894221700764e0" z3="-5.590902508296e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.253302705497e0" y3="9.788903829237e0" z3="-5.465247487455e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.452660959366e1" y3="9.909554119859e0" z3="-5.316486377977e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.711900010426e0" y3="7.855077902732e0" z3="-5.353757637195e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096058386292e1" y3="7.910115159078e0" z3="-5.200191167685e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.823437878826e1" y3="7.578132679518e0" z3="-6.649867621712e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.446768572113e0" y3="3.136298035970e0" z3="-5.994518862604e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.004621230014e0" y3="3.218432209583e0" z3="-6.220393962914e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354534678656e1" y3="3.374290526138e0" z3="-5.851769199843e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.320368886633e0" y3="1.360375847092e0" z3="-6.156673241613e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.718685851832e0" y3="1.345827140040e0" z3="-6.042086432818e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.696827637458e1" y3="1.191750708357e0" z3="-6.271369336436e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1547,-.1473,-.0424;-1.288,.4029,-.0505;-.8837,2.0253,.1337;.0988,2.8348,.0928;2.5842,-.2196,.1413;1.0226,.6572,.1589;1.2316,2.1822,.1044;2.4832,3.0556,.0592;4.9976,-.0884,-.0138;3.8992,.5877,.0867;3.6728,2.058,.0257;4.7662,3.0597,.1177;7.2555,-.1137,-.0278;6.1043,.4657,-.0552;6.3582,1.9563,.1577;7.4593,2.8494,.1017;9.9448,-.2196,.1395;8.3662,.6544,.1369;8.5757,2.1729,.0843;9.8409,3.0511,.0545;12.3911,-.0826,-.0152;11.2683,.5858,.1008;11.046,2.1132,.0403;12.1734,2.8841,.1106;14.6151,-.1297,-.044;13.5047,.5708,-.0417;13.5336,1.888,.1425;14.7856,2.8589,.0899;17.4473,-.1612,.1495;15.7067,.7815,.143;15.9355,2.2022,.0913;17.1941,3.0411,.0559;19.7557,-.0917,-.0132;18.6718,.5821,.1025;18.3749,1.9985,.0144;19.4807,3.1947,.1144;.1353,4.3723,.0446;-1.2325,5.0837,.044;-1.1265,6.3793,-.014;.0043,6.985,-.028;2.4301,4.3164,-.0083;1.2721,4.9918,-.0008;1.1395,6.3191,-.0093;2.254,6.9418,.0844;4.7489,4.433,.0961;3.5675,4.9156,-.0298;3.6477,6.1878,.0912;5.1021,6.9465,.1032;7.5241,4.3882,.0551;6.1257,5.0894,.0487;6.2477,6.3777,-.0157;7.3738,6.9894,-.0304;9.8012,4.3184,-.0087;8.6471,4.9894,-.0014;8.4839,6.3084,-.0228;9.6404,6.9056,.106;12.1254,4.4101,.0806;10.9432,4.9019,-.0218;11.0952,6.1866,.0857;12.428,6.9549,.062;14.9106,4.4111,.0748;13.4899,5.1312,.0666;13.6007,6.4272,-.0127;14.7456,6.9943,-.0141;17.1717,4.2923,-.0076;16.043,4.9885,-.0135;15.8275,6.2654,-.054;16.9514,7.1369,.1614;19.4661,4.4357,.1059;18.2788,4.8643,-.0567;18.6118,6.2324,.1526;19.8801,7.0065,.1198;-.0654,8.25,.0997;-1.286,9.2242,.0626;-1.417,10.7427,.065;-.0614,11.5453,.0959;2.4665,8.4956,.043;1.2354,9.1439,.1108;1.359,10.8207,.1301;2.5942,11.3239,-.0612;4.9347,8.5192,.0623;3.6766,9.4696,.0816;3.6935,10.7074,-.0223;4.8081,11.4041,-.0237;7.4098,8.2552,.1019;6.0997,9.2065,.0978;5.9522,10.8305,.1086;7.4178,11.5407,.0818;9.7694,8.5258,.095;8.6277,9.2554,.0476;8.746,10.7755,.0549;9.9062,11.2966,-.0185;12.2848,8.5008,.0384;11.0905,9.4761,.0934;11.0487,10.7224,-.03;12.1057,11.4349,-.0424;14.7906,8.2356,.0969;13.5334,9.0996,.0957;13.3751,10.8562,.1405;14.8172,11.5634,.1064;17.1564,8.5985,.1214;15.9398,9.2385,.028;16.1203,10.7485,.0495;17.2787,11.2902,-.0267;19.6686,8.5113,.0499;18.4356,9.4159,.0612;18.4384,10.6948,-.0121;19.574,11.3901,-.0131;-.0932,12.8289,-.0358;-1.2488,13.4433,-.0095;-1.2888,14.7382,.1495;-.1213,15.5866,.127;2.4362,12.6422,.1357;1.1272,13.3692,.1592;1.2038,14.8782,.1085;2.4667,15.7736,.1891;4.9859,12.728,-.0193;3.8302,13.3664,.1581;3.7349,14.8918,.1889;4.961,15.607,.0871;7.2863,12.8349,-.0222;6.1297,13.4489,-.0028;6.1439,14.7603,.0694;7.3354,15.5519,.1587;9.7936,12.6244,.1597;8.5034,13.3932,.114;8.5616,14.8762,.1566;9.7947,15.7554,.1693;12.3583,12.7339,-.0268;11.1713,13.338,.1685;11.0525,14.9044,.1802;12.3398,15.5497,.1469;14.6475,12.8433,-.0569;13.4922,13.4462,-.0036;13.5196,14.7604,.0853;14.6949,15.62,.0754;17.2035,12.6386,.1535;15.8769,13.3899,.1485;15.9066,14.9142,.1918;17.2005,15.7662,.1653;19.7226,12.7126,-.0263;18.5625,13.3756,.158;18.52,14.9204,.1835;19.7031,15.639,.0606;.0039,17.105,.2206;-1.3064,17.8567,.2116;-1.2417,19.2113,-.0084;.0147,19.834,-.0023;2.4442,17.1099,-.0513;1.31,17.791,-.0555;1.1849,19.1308,-.0059;2.4485,19.6813,-.026;4.7651,17.057,.2063;3.6069,17.7824,-.0234;3.7115,19.1465,-.0046;4.8869,19.844,-.0026;7.4661,17.0021,.1967;6.0775,17.8157,.2722;6.1525,19.2904,-.0603;7.3782,19.8348,-.0099;9.8226,17.1098,-.0444;8.6848,17.805,-.0533;8.5629,19.133,-.0101;9.8083,19.6762,-.0209;12.1902,17.0174,.2015;10.967,17.8037,-.0513;11.0797,19.1364,-.0074;12.2655,19.8397,-.0073;14.8835,17.0669,.1865;13.5965,17.8157,.2328;13.5046,19.2565,-.0452;14.7563,19.824,-.0077;17.1958,17.1123,-.0449;16.0348,17.7763,-.0127;15.9237,19.141,-.0082;17.1555,19.6194,-.0454;19.5614,17.0735,.0993;18.3953,17.7616,.0095;18.457,19.1417,.0016;19.6263,19.8328,-.0075;-.7489,16.3614,-1.3875;6.2671,16.6463,-1.2981;13.2843,16.6099,-1.3134;2.4007,14.2777,-1.1135;9.9661,14.2435,-1.1336;17.1364,14.2023,-1.1231;.1878,9.8942,-.5591;7.2533,9.7889,-.5465;14.5266,9.9096,-.5316;3.7119,7.8551,-.5354;10.9606,7.9101,-.52;18.2344,7.5781,-.665;-1.4468,3.1363,-.5995;6.0046,3.2184,-.622;13.5453,3.3743,-.5852;2.3204,1.3604,-.6157;9.7187,1.3458,-.6042;16.9683,1.1918,-.6271;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="13">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.547486702923e-1" y3="-1.472766689624e-1" z3="-4.238359714413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.287995597956e0" y3="4.028697273615e-1" z3="-5.046736032096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.837127442306e-1" y3="2.025255142773e0" z3="1.337342708680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875795622187e-2" y3="2.834785035577e0" z3="9.278937448176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584181753894e0" y3="-2.195536139352e-1" z3="1.413169989051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.022553518854e0" y3="6.571883524132e-1" z3="1.589445885170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231580258923e0" y3="2.182182290741e0" z3="1.044327461671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483227204658e0" y3="3.055631038032e0" z3="5.924157497425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.997599504852e0" y3="-8.838953982639e-2" z3="-1.380850563580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.899186158222e0" y3="5.876522439621e-1" z3="8.671835065605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672802329500e0" y3="2.058027919239e0" z3="2.571646200225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.766192545878e0" y3="3.059667420204e0" z3="1.176500167490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.255463301813e0" y3="-1.137173009308e-1" z3="-2.775465045684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.104289885092e0" y3="4.656527241189e-1" z3="-5.521138238093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.358174623777e0" y3="1.956262963713e0" z3="1.577284277848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459252544206e0" y3="2.849375807758e0" z3="1.016618339420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.944836138189e0" y3="-2.196167532889e-1" z3="1.395465245356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.366180426969e0" y3="6.544284098394e-1" z3="1.369409842360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.575719632128e0" y3="2.172948016354e0" z3="8.432426107033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840851855317e0" y3="3.051052509322e0" z3="5.448247838536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239105769621e1" y3="-8.260963720252e-2" z3="-1.524750679274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.126827928127e1" y3="5.858239297338e-1" z3="1.008142142956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104604878885e1" y3="2.113163765907e0" z3="4.026834676104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217338952400e1" y3="2.884076488490e0" z3="1.106004270525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.461506313582e1" y3="-1.296829356176e-1" z3="-4.398865939140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350466586786e1" y3="5.708474736519e-1" z3="-4.174773238427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353355997355e1" y3="1.888030258333e0" z3="1.425417221844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478559108397e1" y3="2.858903133816e0" z3="8.991081133990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.744731569692e1" y3="-1.612377412750e-1" z3="1.494874234378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.570674059623e1" y3="7.814810407617e-1" z3="1.430241448631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593549101070e1" y3="2.202196780166e0" z3="9.131455628604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719414079138e1" y3="3.041138347606e0" z3="5.586932053228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.975571632347e1" y3="-9.166690460351e-2" z3="-1.323487464155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.867178085762e1" y3="5.820894653130e-1" z3="1.025390580629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837493351579e1" y3="1.998451658049e0" z3="1.443131581313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948066997540e1" y3="3.194748367894e0" z3="1.144380205923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353115502748e-1" y3="4.372297078174e0" z3="4.459609410202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232473263857e0" y3="5.083723503992e0" z3="4.403682733920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.126503444740e0" y3="6.379281377289e0" z3="-1.403338127829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.258158571429e-3" y3="6.985036884629e0" z3="-2.801216417451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.430140441901e0" y3="4.316410779064e0" z3="-8.314862307414e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272075133650e0" y3="4.991825932501e0" z3="-7.961427161996e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.139516728831e0" y3="6.319120188673e0" z3="-9.258867067041e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.254016228155e0" y3="6.941778054840e0" z3="8.437183415471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.748909914165e0" y3="4.432976844872e0" z3="9.610440040891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.567465895424e0" y3="4.915630161754e0" z3="-2.976134828917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647718121125e0" y3="6.187765406888e0" z3="9.124395098994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.102054294739e0" y3="6.946466131863e0" z3="1.031582275830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.524126891074e0" y3="4.388210872415e0" z3="5.505428232531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125658894828e0" y3="5.089407288104e0" z3="4.870319231476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.247731631313e0" y3="6.377667533214e0" z3="-1.567789228212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373820844595e0" y3="6.989397612522e0" z3="-3.039174215192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.801245791844e0" y3="4.318376546510e0" z3="-8.723993070901e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647142298163e0" y3="4.989386853201e0" z3="-1.394624634382e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.483948585128e0" y3="6.308408662782e0" z3="-2.281939647318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.640423384709e0" y3="6.905606375974e0" z3="1.060444051775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212540172503e1" y3="4.410072749837e0" z3="8.064063856963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094321326177e1" y3="4.901914800202e0" z3="-2.175096701452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109515591051e1" y3="6.186550762856e0" z3="8.573646214392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242803380446e1" y3="6.954894667719e0" z3="6.197952792308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.491064269457e1" y3="4.411088133028e0" z3="7.478402054333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348992565195e1" y3="5.131169298745e0" z3="6.662160797969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.360065001766e1" y3="6.427162876404e0" z3="-1.273679928135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474558709655e1" y3="6.994254468746e0" z3="-1.407086434873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717168464452e1" y3="4.292271979094e0" z3="-7.644989534600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604298891606e1" y3="4.988460742259e0" z3="-1.347096782615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.582750488747e1" y3="6.265429109080e0" z3="-5.401865288994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.695135700012e1" y3="7.136912154494e0" z3="1.614487064843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.946611075941e1" y3="4.435652844359e0" z3="1.059211134970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.827883034074e1" y3="4.864250141009e0" z3="-5.671164148291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861182780389e1" y3="6.232434151888e0" z3="1.525936632309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.988009189086e1" y3="7.006479647334e0" z3="1.198185672303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.539429553511e-2" y3="8.249994191760e0" z3="9.967620861753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285982732292e0" y3="9.224160691963e0" z3="6.264784222273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.417021501674e0" y3="1.074272284217e1" z3="6.498978431639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.137203454636e-2" y3="1.154534987001e1" z3="9.589911454240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466493938365e0" y3="8.495558982241e0" z3="4.303776095048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235446383207e0" y3="9.143906439168e0" z3="1.107523959366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358980700520e0" y3="1.082074792174e1" z3="1.300888371545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.594202947800e0" y3="1.132390139357e1" z3="-6.123952788470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934711387324e0" y3="8.519211165099e0" z3="6.227756086105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676632746349e0" y3="9.469575585959e0" z3="8.162109367243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693484499944e0" y3="1.070738558151e1" z3="-2.228703708752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.808092302837e0" y3="1.140411627956e1" z3="-2.372602239421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409832319601e0" y3="8.255182965964e0" z3="1.018540850834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.099681961900e0" y3="9.206483618413e0" z3="9.779816298010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.952229139225e0" y3="1.083046261145e1" z3="1.086382046684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417840989779e0" y3="1.154071243139e1" z3="8.179505272987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.769442464619e0" y3="8.525797927299e0" z3="9.498580193919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627748031933e0" y3="9.255390699762e0" z3="4.756935731990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.746041554795e0" y3="1.077549533690e1" z3="5.487663243954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.906214031180e0" y3="1.129661850478e1" z3="-1.848299286373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228475424689e1" y3="8.500777948480e0" z3="3.844216546358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109050785760e1" y3="9.476113120487e0" z3="9.342668566302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104867198574e1" y3="1.072238607712e1" z3="-3.004813499882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.210571490023e1" y3="1.143486601904e1" z3="-4.236998106227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479055040635e1" y3="8.235640594100e0" z3="9.693875160545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353339323573e1" y3="9.099633264128e0" z3="9.571893004686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337511759638e1" y3="1.085615925920e1" z3="1.405192273418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481715028237e1" y3="1.156340244080e1" z3="1.064049767064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715638185677e1" y3="8.598489859542e0" z3="1.214200046162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593975235580e1" y3="9.238545593185e0" z3="2.801643605308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.612031289896e1" y3="1.074853408761e1" z3="4.945659100905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727865743390e1" y3="1.129017553917e1" z3="-2.674737848356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966856133439e1" y3="8.511299467867e0" z3="4.992085791498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843558685584e1" y3="9.415876086822e0" z3="6.117708691533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843843758066e1" y3="1.069481507299e1" z3="-1.210723652648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957401853203e1" y3="1.139011247937e1" z3="-1.314561186485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.323213863975e-2" y3="1.282886633587e1" z3="-3.583730709826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248846292525e0" y3="1.344328669833e1" z3="-9.547161403530e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.288836231162e0" y3="1.473817509488e1" z3="1.495028593224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213274519106e-1" y3="1.558664403072e1" z3="1.269513870575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.436176639936e0" y3="1.264216320769e1" z3="1.356636529375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.127201327865e0" y3="1.336916684928e1" z3="1.592378706971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203817289795e0" y3="1.487816018969e1" z3="1.084828597767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466653187044e0" y3="1.577360250058e1" z3="1.891460849227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.985934980251e0" y3="1.272797977906e1" z3="-1.929782344026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.830239410336e0" y3="1.336639857443e1" z3="1.580690602462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734949706620e0" y3="1.489176835027e1" z3="1.888650838769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960975563719e0" y3="1.560698812179e1" z3="8.705616346593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.286330689746e0" y3="1.283491560527e1" z3="-2.218849536651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129705481195e0" y3="1.344885975601e1" z3="-2.796473644803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143895912851e0" y3="1.476034733031e1" z3="6.943921314854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.335438615707e0" y3="1.555191447286e1" z3="1.587100876067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.793648777473e0" y3="1.262437590761e1" z3="1.597090202203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.503430033535e0" y3="1.339319090652e1" z3="1.140359077961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.561582735821e0" y3="1.487615523801e1" z3="1.565992424916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794659129966e0" y3="1.575536024172e1" z3="1.692896888732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235828202744e1" y3="1.273387485191e1" z3="-2.683197948788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117125852968e1" y3="1.333802986639e1" z3="1.684519104382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105251896397e1" y3="1.490435624955e1" z3="1.802017137451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233977653393e1" y3="1.554972168480e1" z3="1.469102993140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.464754472787e1" y3="1.284334032900e1" z3="-5.692290499906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349219862066e1" y3="1.344615298957e1" z3="-3.608070083858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351962545780e1" y3="1.476038509639e1" z3="8.527874751822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469494727516e1" y3="1.561999258424e1" z3="7.544627342856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720348712915e1" y3="1.263855245582e1" z3="1.534980273800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587693511653e1" y3="1.338990903687e1" z3="1.485453646828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590661598226e1" y3="1.491416261616e1" z3="1.917763058766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720048715510e1" y3="1.576623154767e1" z3="1.652680503487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972264395114e1" y3="1.271256935054e1" z3="-2.627270340991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856251770102e1" y3="1.337559925785e1" z3="1.579590024890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851996796053e1" y3="1.492038499625e1" z3="1.834968208254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970307253625e1" y3="1.563899045663e1" z3="6.060298283873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.926416574153e-3" y3="1.710501712583e1" z3="2.206303174052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306401998697e0" y3="1.785668715933e1" z3="2.116404417471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241672334033e0" y3="1.921131529332e1" z3="-8.391646380187e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466085013176e-2" y3="1.983395140488e1" z3="-2.293887816492e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444150206104e0" y3="1.710992067890e1" z3="-5.127890216459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.309965326849e0" y3="1.779095405913e1" z3="-5.548960775547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.184892603255e0" y3="1.913080445342e1" z3="-5.878432272265e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448509353673e0" y3="1.968126607415e1" z3="-2.596355376724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.765125260896e0" y3="1.705701430288e1" z3="2.063386188606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.606948056561e0" y3="1.778242249038e1" z3="-2.337858905066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711493815776e0" y3="1.914647069143e1" z3="-4.644245407313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886884324009e0" y3="1.984399075295e1" z3="-2.642761078202e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466088406968e0" y3="1.700208369922e1" z3="1.967105710408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.077547582671e0" y3="1.781565367890e1" z3="2.722015311763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152528884116e0" y3="1.929044553931e1" z3="-6.033016805200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378159912109e0" y3="1.983480436203e1" z3="-9.940581986484e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822619188277e0" y3="1.710980296234e1" z3="-4.440619814757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.684784409470e0" y3="1.780496950136e1" z3="-5.325589960172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.562878276296e0" y3="1.913301412038e1" z3="-1.010708821438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808349326778e0" y3="1.967623121723e1" z3="-2.092767717180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219017698412e1" y3="1.701737890575e1" z3="2.014839170100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.096700341187e1" y3="1.780368883680e1" z3="-5.128959936621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107971763607e1" y3="1.913643411962e1" z3="-7.360917848122e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226552104861e1" y3="1.983971225489e1" z3="-7.255769495644e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488352390247e1" y3="1.706693044315e1" z3="1.864577784497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359645999621e1" y3="1.781573803405e1" z3="2.327548596845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350462723667e1" y3="1.925654538947e1" z3="-4.524941695818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475631115075e1" y3="1.982398730690e1" z3="-7.748467554127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719580067499e1" y3="1.711231038550e1" z3="-4.493702484911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603481407273e1" y3="1.777628307415e1" z3="-1.267478702033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592369032963e1" y3="1.914101669336e1" z3="-8.187110157323e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715549590196e1" y3="1.961942084989e1" z3="-4.537485068209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956141069957e1" y3="1.707354253115e1" z3="9.931919903907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839527111449e1" y3="1.776164569591e1" z3="9.521509195629e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845698120608e1" y3="1.914170848769e1" z3="1.589923089193e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962633055649e1" y3="1.983284817966e1" z3="-7.534084145469e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.489466330548e-1" y3="1.636140042723e1" z3="-1.387536197100e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.267136825960e0" y3="1.664632783917e1" z3="-1.298133906078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.328426898940e1" y3="1.660987537369e1" z3="-1.313410412324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.400676344533e0" y3="1.427768689355e1" z3="-1.113544465902e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.966066503582e0" y3="1.424349483935e1" z3="-1.133617284389e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.713636447043e1" y3="1.420230810866e1" z3="-1.123086371399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.878195377398e-1" y3="9.894221700764e0" z3="-5.590902508296e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.253302705497e0" y3="9.788903829237e0" z3="-5.465247487455e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.452660959366e1" y3="9.909554119859e0" z3="-5.316486377977e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.711900010426e0" y3="7.855077902732e0" z3="-5.353757637195e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096058386292e1" y3="7.910115159078e0" z3="-5.200191167685e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.823437878826e1" y3="7.578132679518e0" z3="-6.649867621712e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.446768572113e0" y3="3.136298035970e0" z3="-5.994518862604e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.004621230014e0" y3="3.218432209583e0" z3="-6.220393962914e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354534678656e1" y3="3.374290526138e0" z3="-5.851769199843e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.320368886633e0" y3="1.360375847092e0" z3="-6.156673241613e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.718685851832e0" y3="1.345827140040e0" z3="-6.042086432818e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.696827637458e1" y3="1.191750708357e0" z3="-6.271369336436e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1547,-.1473,-.0424;-1.288,.4029,-.0505;-.8837,2.0253,.1337;.0988,2.8348,.0928;2.5842,-.2196,.1413;1.0226,.6572,.1589;1.2316,2.1822,.1044;2.4832,3.0556,.0592;4.9976,-.0884,-.0138;3.8992,.5877,.0867;3.6728,2.058,.0257;4.7662,3.0597,.1177;7.2555,-.1137,-.0278;6.1043,.4657,-.0552;6.3582,1.9563,.1577;7.4593,2.8494,.1017;9.9448,-.2196,.1395;8.3662,.6544,.1369;8.5757,2.1729,.0843;9.8409,3.0511,.0545;12.3911,-.0826,-.0152;11.2683,.5858,.1008;11.046,2.1132,.0403;12.1734,2.8841,.1106;14.6151,-.1297,-.044;13.5047,.5708,-.0417;13.5336,1.888,.1425;14.7856,2.8589,.0899;17.4473,-.1612,.1495;15.7067,.7815,.143;15.9355,2.2022,.0913;17.1941,3.0411,.0559;19.7557,-.0917,-.0132;18.6718,.5821,.1025;18.3749,1.9985,.0144;19.4807,3.1947,.1144;.1353,4.3723,.0446;-1.2325,5.0837,.044;-1.1265,6.3793,-.014;.0043,6.985,-.028;2.4301,4.3164,-.0083;1.2721,4.9918,-.0008;1.1395,6.3191,-.0093;2.254,6.9418,.0844;4.7489,4.433,.0961;3.5675,4.9156,-.0298;3.6477,6.1878,.0912;5.1021,6.9465,.1032;7.5241,4.3882,.0551;6.1257,5.0894,.0487;6.2477,6.3777,-.0157;7.3738,6.9894,-.0304;9.8012,4.3184,-.0087;8.6471,4.9894,-.0014;8.4839,6.3084,-.0228;9.6404,6.9056,.106;12.1254,4.4101,.0806;10.9432,4.9019,-.0218;11.0952,6.1866,.0857;12.428,6.9549,.062;14.9106,4.4111,.0748;13.4899,5.1312,.0666;13.6007,6.4272,-.0127;14.7456,6.9943,-.0141;17.1717,4.2923,-.0076;16.043,4.9885,-.0135;15.8275,6.2654,-.054;16.9514,7.1369,.1614;19.4661,4.4357,.1059;18.2788,4.8643,-.0567;18.6118,6.2324,.1526;19.8801,7.0065,.1198;-.0654,8.25,.0997;-1.286,9.2242,.0626;-1.417,10.7427,.065;-.0614,11.5453,.0959;2.4665,8.4956,.043;1.2354,9.1439,.1108;1.359,10.8207,.1301;2.5942,11.3239,-.0612;4.9347,8.5192,.0623;3.6766,9.4696,.0816;3.6935,10.7074,-.0223;4.8081,11.4041,-.0237;7.4098,8.2552,.1019;6.0997,9.2065,.0978;5.9522,10.8305,.1086;7.4178,11.5407,.0818;9.7694,8.5258,.095;8.6277,9.2554,.0476;8.746,10.7755,.0549;9.9062,11.2966,-.0185;12.2848,8.5008,.0384;11.0905,9.4761,.0934;11.0487,10.7224,-.03;12.1057,11.4349,-.0424;14.7906,8.2356,.0969;13.5334,9.0996,.0957;13.3751,10.8562,.1405;14.8172,11.5634,.1064;17.1564,8.5985,.1214;15.9398,9.2385,.028;16.1203,10.7485,.0495;17.2787,11.2902,-.0267;19.6686,8.5113,.0499;18.4356,9.4159,.0612;18.4384,10.6948,-.0121;19.574,11.3901,-.0131;-.0932,12.8289,-.0358;-1.2488,13.4433,-.0095;-1.2888,14.7382,.1495;-.1213,15.5866,.127;2.4362,12.6422,.1357;1.1272,13.3692,.1592;1.2038,14.8782,.1085;2.4667,15.7736,.1891;4.9859,12.728,-.0193;3.8302,13.3664,.1581;3.7349,14.8918,.1889;4.961,15.607,.0871;7.2863,12.8349,-.0222;6.1297,13.4489,-.0028;6.1439,14.7603,.0694;7.3354,15.5519,.1587;9.7936,12.6244,.1597;8.5034,13.3932,.114;8.5616,14.8762,.1566;9.7947,15.7554,.1693;12.3583,12.7339,-.0268;11.1713,13.338,.1685;11.0525,14.9044,.1802;12.3398,15.5497,.1469;14.6475,12.8433,-.0569;13.4922,13.4462,-.0036;13.5196,14.7604,.0853;14.6949,15.62,.0754;17.2035,12.6386,.1535;15.8769,13.3899,.1485;15.9066,14.9142,.1918;17.2005,15.7662,.1653;19.7226,12.7126,-.0263;18.5625,13.3756,.158;18.52,14.9204,.1835;19.7031,15.639,.0606;.0039,17.105,.2206;-1.3064,17.8567,.2116;-1.2417,19.2113,-.0084;.0147,19.834,-.0023;2.4442,17.1099,-.0513;1.31,17.791,-.0555;1.1849,19.1308,-.0059;2.4485,19.6813,-.026;4.7651,17.057,.2063;3.6069,17.7824,-.0234;3.7115,19.1465,-.0046;4.8869,19.844,-.0026;7.4661,17.0021,.1967;6.0775,17.8157,.2722;6.1525,19.2904,-.0603;7.3782,19.8348,-.0099;9.8226,17.1098,-.0444;8.6848,17.805,-.0533;8.5629,19.133,-.0101;9.8083,19.6762,-.0209;12.1902,17.0174,.2015;10.967,17.8037,-.0513;11.0797,19.1364,-.0074;12.2655,19.8397,-.0073;14.8835,17.0669,.1865;13.5965,17.8157,.2328;13.5046,19.2565,-.0452;14.7563,19.824,-.0077;17.1958,17.1123,-.0449;16.0348,17.7763,-.0127;15.9237,19.141,-.0082;17.1555,19.6194,-.0454;19.5614,17.0735,.0993;18.3953,17.7616,.0095;18.457,19.1417,.0016;19.6263,19.8328,-.0075;-.7489,16.3614,-1.3875;6.2671,16.6463,-1.2981;13.2843,16.6099,-1.3134;2.4007,14.2777,-1.1135;9.9661,14.2435,-1.1336;17.1364,14.2023,-1.1231;.1878,9.8942,-.5591;7.2533,9.7889,-.5465;14.5266,9.9096,-.5316;3.7119,7.8551,-.5354;10.9606,7.9101,-.52;18.2344,7.5781,-.665;-1.4468,3.1363,-.5995;6.0046,3.2184,-.622;13.5453,3.3743,-.5852;2.3204,1.3604,-.6157;9.7187,1.3458,-.6042;16.9683,1.1918,-.6271;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36422.2860652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35479.8312057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7473304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-84013.7489222</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-26709.9922370</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37.8267980</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36437.6893418</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35355.2986151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7896062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3251545</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35372.7242105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5339034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35683.3402805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35391.2146108</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5783612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35666.8443990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35416.7779568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5774709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35659.9805675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35435.0660026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4752626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35642.3840484</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35487.2100847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3597516</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.3123576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35541.4952994</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2394142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.4318049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35561.4976809</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3191284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.9490696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35585.7436786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3032733</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.4352501</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35595.7310694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3095293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.6085729</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35608.9556354</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3372680</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0486631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.4161895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3133025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1890384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35639.6193154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3286740</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1443771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35644.1163250</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3405675</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1788347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35646.1198133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3401166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1738205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35646.5574039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3374411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1907045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35645.7303533</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3410801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1960854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35643.8150071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3423343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2028610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35642.7481915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3337955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2157234</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35642.6778982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3378721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2312135</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35640.5115376</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3401621</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2157968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35640.7192682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3386366</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2235325</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35639.3375958</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3393384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2168533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35639.3584149</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3398961</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2138869</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35638.1463347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3401960</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2106012</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.7919201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3381955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2013972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0644110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3392618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1968689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.7926344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3391146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1934255</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.5802706</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3383093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1881361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3819174</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388591</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1840642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1387276</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3385108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1830160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1134776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3387204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1812403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0571200</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3387615</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1802495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0667418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3386109</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1789504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0103169</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3387307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1783752</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0234725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3387881</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1776616</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0280817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3387558</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1773568</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0497049</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3387173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1769630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.0623796</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388435</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1765070</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1222322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1766042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1334159</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3387909</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1766027</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1750672</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3389099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1765413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2084570</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388854</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1767675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2083745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1772040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2745499</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1772680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2777993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388988</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1779386</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3071955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3389199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1779481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3119194</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388087</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1783393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3226150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1785445</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3219398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1787616</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3229424</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1787676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3194666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388576</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1787887</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3218174</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388608</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1787920</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3184899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.1788405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.3170782</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3388535</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.182763</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.010100843730e1 2.600491688935e0 -3.566874246350e-1 1.131727567108e1 1.725028923699e1 -1.834583289250e-1 -8.408785278118e0 -4.679776340228e0 -2.462366287666e0 5.898103328200e0 6.562181209064e0 2.031312300934e0 -2.126073481258e0 3.135767154027e0 1.779709950814e0 4.269811824913e0 -1.639245617035e0 2.763657220699e0 6.813292680764e0 -2.099263155227e0 2.877038988558e0 -3.531847771480e-1 -9.405702526836e0 4.243452088044e0 -6.500005231147e0 -2.691779127515e0 3.183686437496e-2 -7.283802796981e0 2.886530056534e0 2.302062584488e0 2.436129163021e0 3.297996641306e0 1.431114441377e0 2.896098361431e0 -3.417759659131e0 -1.459714577137e0 5.982281095471e0 1.230136684764e0 -5.882045017194e-1 5.692043035746e0 1.243171875229e1 -3.859414504222e-1 -2.335669265933e0 5.740300553767e-1 -4.342232735359e-1 1.534236680876e-1 3.425784093500e0 3.183688410553e0 -1.665571060341e0 3.316208523034e0 1.742701424603e0 5.828595637465e0 -1.502369192836e-1 
3.143828766449e0 5.134812525132e0 -1.958997023175e0 2.232103157575e0 -6.548469926362e-1 -8.436055626420e0 3.015922704854e0 -5.130843090271e0 -1.584385711652e0 -1.192053850180e-1 -6.778292938571e0 1.858193705415e0 2.493860259375e0 -3.823016163618e-1 -4.687449029298e-1 8.323654064183e-1 3.931230734612e0 3.519760651404e-1 1.593858356970e0 8.106858094255e0 3.853961174254e0 -1.945131194605e-1 1.463723743216e0 3.012162157923e0 -9.346096157626e-1 -8.918841782338e-1 5.697992188508e0 4.118333280254e0 -4.572839040964e0 3.408358543519e0 2.172058739161e0 -2.684818580014e0 6.773972378293e-1 -1.204218343842e0 3.593214964529e0 -7.059539161795e-1 1.158074159188e0 1.406849860424e0 1.088322743652e0 2.498106311719e0 -5.544021256963e-1 -1.328488105980e1 2.249184241013e0 -1.092968692422e1 -6.048575045086e0 5.436300464170e-1 -6.449142450277e0 4.191008440953e0 2.432043032675e0 3.420831506757e0 7.904981783229e0 1.744214122689e0 1.070897190139e0 -1.417045635759e1 -2.039193176099e0 -8.075292068460e0 -4.897325116400e0 
7.740622012907e-1 8.206218532257e-1 -6.923195206851e0 2.492803695701e-1 -2.285798979612e0 -2.263521311418e0 -1.353867833464e-1 1.822709407007e0 1.662067696726e0 -8.568648263253e-1 -2.707956603623e0 5.427799303116e-1 -6.397380051832e-1 -1.152771618859e0 -3.751068981384e-1 -7.334309514211e-2 2.192216681473e0 -3.249863919975e-1 -3.865612248248e-1 6.948530777230e0 3.229615513024e0 3.442471514145e0 7.032305186214e0 -3.527792000866e-1 2.818527505906e0 2.270883563085e0 3.201045003131e0 -1.120280552713e0 2.048848451749e-1 1.015394321711e1 1.737438253387e0 -7.837146232383e0 3.453419582906e0 3.458550816006e0 -8.633046688725e0 -6.111613591244e0 1.436741719827e0 3.856847693681e-1 -7.457140458400e0 7.055092600544e-1 -3.959640257771e0 -1.366357664181e0 -2.219474859993e-1 1.630424420127e0 2.110018802332e0 -1.142924221223e0 -2.745002104436e0 -2.405641441804e-1 -4.998120716030e-1 -6.454964524597e-1 2.101603092790e-2 -3.286764534053e-1 5.696160568662e0 2.598719490625e-1 -6.122193521878e-1 4.835464382564e0 2.985530520956e0 
3.557981639069e0 7.517439957167e0 -4.962184719022e0 2.336613036177e0 3.335105630633e0 3.162223190950e0 -1.027626310354e0 -1.355059561448e0 8.797018464424e0 1.527446051946e0 -6.924710857122e0 3.515349790481e0 2.745470050074e0 -8.724321218736e0 -4.663381807728e0 2.856780413024e0 9.378089291689e-1 -7.512831657406e0 1.209169049385e0 -4.548352754998e0 -2.974754379568e0 -1.350536709958e-1 2.371466276144e0 -1.277673747018e0 -5.274822354015e-1 -3.762566355142e0 1.045510071255e0 -2.509935182488e-1 -3.628550086140e-1 -3.074867275544e-1 -9.062232874650e-1 8.753260263026e0 5.742430140666e0 -3.581521088001e-1 3.809016088536e0 6.443317388250e-1 7.953985879696e-1 7.455951275196e0 7.074301124749e0 2.855337499968e0 4.495868071070e0 1.295148848989e1 -6.547166919659e-1 -2.326666060797e0 5.205305970338e0 -8.864966606195e-1 -7.758247483860e0 4.490979415225e0 2.556528457618e0 8.927932223600e-1 7.769165416041e0 4.037992373804e0 6.152863675690e-1 -3.726042514759e-1 1.737295538884e0 6.744693672915e0 -3.320853514569e0 
2.257921259893e0 2.616183086280e-1 -7.996599023580e0 2.375466930749e0 2.150471315432e0 -1.486667975218e0 6.165294277480e-1 -5.242089995816e0 2.218072380469e0 5.681935956433e-1 -5.858285558718e0 -2.696900757306e0 2.708115992110e0 -9.295278192293e0 4.630950470107e0 -8.265295923095e-1 -3.943758724206e0 -3.037584371121e0 6.703054452426e-1 4.642794551800e-1 -9.389182680481e0 5.049077555764e0 3.240120698588e0 4.044766022432e-1 -1.083330018383e0 4.095527802228e0 3.704337080080e-1 -6.480884137763e-1 1.294646540273e-1 7.437223065343e0 4.786779922954e0 4.891284712919e0 3.578427068584e0 9.560414250825e-1 6.392019134646e0 -3.599067532135e0 3.521422951285e0 -1.373312487720e0 -7.506805754890e0 1.346256999457e0 4.539590158993e0 -3.291806768421e0 1.167212617723e0 -3.251710097179e0 1.460044159503e0 6.105116002477e-1 -8.143459757117e0 -4.268003810598e0 2.232703396286e0 -3.542186247026e0 6.168273865999e0 3.236395656220e-1 -1.767616343063e0 -3.636093891602e-1 1.222076295290e0 8.565136216734e-1 -9.181307011345e0 4.904984237189e0 
1.233628009023e-1 -6.809635131779e-1 -1.428304055588e0 1.128190445021e1 -1.210723619723e0 -7.644440558181e-1 -1.156617500563e-1 9.385804260908e0 3.855034806697e0 4.033341455940e0 1.477422383021e0 5.268004361947e-1 3.359701322615e0 -1.462999608613e0 2.218436463405e0 -1.911220164917e0 -6.391567795036e0 2.429705576029e0 -2.493399587015e-1 6.298827797471e-1 2.495067175260e0 1.401184792771e0 4.534385088710e-1 1.279775432769e0 -7.151115291613e0 -3.677852889614e0 1.626585203955e0 -1.445148549499e0 5.439679466859e0 1.228919023233e-1 -3.732405121469e-1 1.564400212684e-1 1.309380883550e0 4.822300108016e-1 -9.004073008829e0 2.094963478284e0 1.333146480346e0 -2.407224018485e-1 -4.447196317302e-1 1.751089365082e0 -2.032981821930e-1 -3.934943632994e-1 4.270254535607e0 4.264555241374e-1 -4.466070738791e-1 -2.526015654614e0 1.421019537178e0 -3.455191209890e-1 1.179121305412e-1 7.694467274779e0 7.375312039312e-1 1.883637182906e0 1.174352311110e0 -3.081061590786e0 1.999303245351e0 5.282533871700e0 4.089793267070e-1 
5.590391465437e0 3.489995878388e0 7.174260723540e-1 2.434031309816e0 6.661901770206e-1 -7.747554659045e-1 -3.235815974192e-1 -6.337928896497e0 1.241206005326e0 -3.706292354930e0 2.833942007939e0 -4.135738105767e-2 -6.110036871805e0 4.445987342281e0 1.581455433382e0 5.697088544384e-1 5.446572170937e-1 7.890609223229e-1 -3.346619990888e0 -1.398652726090e0 1.573757384057e0 4.703543597555e0 -4.706124791221e-1 -3.074252943726e-1 -1.889050833758e0 1.341032233437e0 -3.854284097142e-1 -9.931564352474e-1 7.085467475149e0 9.590394576580e-1 2.988327125481e0 -9.195936258486e-1 1.206405361361e0 1.884448742578e0 5.671551212919e0 3.710349974793e-1 5.587477025062e0 3.511998652043e0 8.988017464177e-1 -3.200815044428e-1 1.100206140249e0 1.736255002824e0 3.944835731722e-1 -5.948439598785e0 5.290720416911e-1 -4.156860631803e0 2.369640936050e0 2.047346462931e-1 -7.362207428888e0 5.079076319756e0 9.137831245737e-1 -1.517131654287e-1 -1.191494398643e0 -8.101014784948e-2 -3.405026966226e0 5.210695689280e-1 3.252351632229e-1 
5.959278447016e0 -6.753334669544e-1 -9.087457540218e-1 -1.549598204578e0 2.045761458307e0 -2.717266382378e-1 -3.342534686645e-1 6.929483535730e0 9.104263648356e-1 3.045924678699e0 -1.588409312115e0 1.650810639788e0 1.171002447033e0 5.855638405347e0 -2.244965312149e-2 5.745428162912e0 4.610316854507e0 -9.823953510719e-2 1.556725463030e0 8.160802408466e-1 9.802503718887e-1 3.023696126404e-1 -6.336778418208e0 7.919952659075e-1 -3.659075053807e0 2.906337344773e0 8.301972008554e-2 -5.299427587052e0 3.931154676725e0 1.058399273851e0 -2.221575257510e0 6.927594691625e-2 7.278866554610e-1 -2.850855128260e0 -2.017821925316e0 1.513730118700e0 -2.195488465436e0 -1.181952034580e0 -2.462711126005e0 1.069099103534e0 -3.358674722978e0 -3.437087942762e-2 -3.483857869404e-1 -3.231163125160e0 1.020611581435e0 -1.436316266241e0 -4.314299114441e0 -1.624508351982e-1 3.004790163119e-1 -3.056156340254e0 2.292318852860e-1 -8.615055049589e0 -2.034289049391e0 1.298360392624e0 1.439164449604e0 -4.583604379752e-1 -4.593909034373e-1 
1.049198504984e0 6.263228416212e0 2.595145662806e-2 4.592471950038e0 -4.096069702856e-1 1.532387427114e-1 5.524568011637e0 -1.490827726192e0 7.270861757263e-1 -8.376091178528e-1 -1.552913105388e0 -5.281348165714e-1 1.731791222405e0 -2.063536095740e0 -4.347592881916e-1 -4.799949878218e0 1.254834330454e0 -1.726233576920e0 1.619023957311e0 -1.943559855804e0 -3.216277506439e0 -2.396038940554e0 -8.641014158181e0 1.835024769871e0 4.602090332378e-1 -2.072007443608e0 -3.106340042463e-1 1.167503883655e-1 -2.422259909671e0 7.867184739003e-2 -7.321151256850e0 -3.869532758417e0 8.737287060870e-1 3.904256176432e-2 -1.329270423139e-1 -3.701675292942e-1 1.918713254849e0 6.760151790461e0 5.206665605095e-3 5.031324932471e0 8.024552782213e-1 -1.882744948556e0 7.209828410205e0 -3.991678112597e0 1.029230047815e0 -8.825622024956e-1 -3.008029146968e-1 -5.840180818704e-1 1.342041559032e0 -1.132231307324e0 -3.531749745782e-1 -4.887110301357e0 -1.065873371079e0 2.818511451558e-1 -2.352777221502e0 -1.552031658425e0 -1.952143065153e0 
5.371946832018e-1 -7.580377016390e0 1.515049415412e0 -1.763795401680e0 -1.155035651010e-1 -7.365522905845e-1 1.570960552065e0 -2.691471764119e0 1.487728193691e-1 -4.611795878041e0 -1.244808393847e0 6.148315113132e-1 6.573219561700e-1 -1.677905207238e0 -2.873092545940e-1 3.847417611166e0 1.050207879991e1 3.481038508867e-1 4.869312623668e0 -4.459439358340e-1 8.367963253151e-1 2.436969042132e0 -4.644884873075e-1 -1.339185703505e-1 -1.604986191321e0 -2.013902139269e0 -1.163317259359e-1 1.509271965736e0 -1.579655182597e0 -4.164411151695e-1 3.700142059547e0 -5.800267682813e-1 1.038096370330e0 1.525814410134e0 3.558722855579e0 -9.152588698902e-1 -2.414833381771e0 2.425469182177e0 -1.026209618951e0 -3.297848405183e0 8.404267919940e-1 -3.744367195513e0 2.780725538809e0 8.497160080515e-1 -3.819320825788e0 -1.088208462052e0 -1.113329714138e0 -3.871647298761e0 6.226018420055e0 3.150863819655e-1 -1.108661517640e1 -2.025615434817e0 -1.469419098458e0 -1.153228149576e1 -7.443424360398e0 1.315089623455e0 -1.038004659512e1 
-6.454483307076e-2 7.374259160242e-1 -1.224885461214e1 -2.059717414945e0 1.074463580802e0 -1.218087728370e1 -4.331983983535e0 -7.654321623827e0 -7.890310651973e0 -6.672974792867e0 -7.806724738749e0 -3.825842071813e0 -6.580147246077e0 -8.219596412049e0 -6.979752140871e0 4.884689348716e-2 -2.455387394234e0 -1.113315766792e1 -3.827376262084e0 -1.557025739184e0 -1.151502775937e1 -1.986250909796e0 -1.640711941852e0 -1.100553059334e1 -2.895949123897e0 -9.436315226906e0 -7.930070758565e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.120295134650e-1 6.272371503982e-2 -3.423356123763e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.725028923699e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.049945984709e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.725028923699e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023424087439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.093389311565e-1 5.432221332433e-1 4.011952948674e-1 6.752420765430e-1 4.201802828632e-1 5.765904304224e-1 2.660681110185e-1 5.304464486866e-1 6.051904669804e-2 4.599119086376e-2 1.152341651344e-3 3.945573338561e-2 5.402206603916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989412550779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.281649626791e-1 5.180059036951e-1 4.969307597628e-1 6.958418596861e-1 4.192744828273e-1 3.749310059753e-1 2.745496418829e-1 6.002531919519e-1 4.307094760029e-2 2.321978322364e-2 1.080614784335e-3 5.615754788335e-2 5.793184882727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049218971129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.083871850417e-1 4.836896562785e-1 4.485215234747e-1 7.841230662742e-1 5.758583212623e-1 4.008718212387e-1 1.532430548359e-1 3.641025744108e-1 5.809718120071e-2 5.356379772448e-2 2.444451660944e-2 3.670137994033e-2 5.761489283745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064454142829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.158559455060e-1 5.496159222451e-1 4.332258630404e-1 6.627672431772e-1 3.947674320030e-1 5.123444421426e-1 2.648900826501e-1 5.857569438220e-1 6.463773297853e-2 3.931782427173e-2 6.605129862168e-3 5.415237209017e-2 8.051720903982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973120305761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.922270688355e-1 4.989698955553e-1 4.533390174111e-1 8.033740697938e-1 5.111588379949e-1 4.447528399391e-1 1.208043033826e-1 3.531536894985e-1 5.478544936989e-2 5.253680310462e-2 1.025637541074e-2 2.130607264753e-2 5.645588281692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968672827134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.092936373085e-1 5.018686404813e-1 4.835057928449e-1 8.075865720641e-1 4.661264273582e-1 3.948928974946e-1 1.216438800080e-1 3.793752339053e-1 6.328161146646e-2 3.030426247499e-2 1.697631722680e-2 4.176019247148e-2 5.205736202975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985621896218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.482138925203e-1 5.414665240930e-1 3.914878841868e-1 6.789275740652e-1 4.084976469787e-1 4.952331483024e-1 2.114892501979e-1 5.301554940819e-1 9.353505044107e-2 4.875281635245e-2 1.691563091600e-2 6.083109979230e-2 6.011588429040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927948319473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948372425677e-1 5.370270134629e-1 3.677517197273e-1 7.223908085975e-1 4.340134834454e-1 5.723257671495e-1 1.870483267664e-1 4.115303420055e-1 5.512488339774e-2 6.021452344375e-2 8.651410793200e-3 2.402090805162e-2 5.301189006451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061729011561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952160451811e-1 5.454856714019e-1 4.148132582563e-1 6.362988542749e-1 4.155201608481e-1 5.756538159050e-1 2.939521081163e-1 5.861548035213e-1 5.473120740386e-2 4.391108603556e-2 1.282605120133e-3 4.839800541083e-2 5.031139008588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944253729887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786781652360e-1 5.302160715393e-1 4.381725274131e-1 7.553452405950e-1 4.053997599153e-1 4.551631859969e-1 1.871343571517e-1 5.059840076558e-1 5.365008508852e-2 3.466616816890e-2 6.387384853189e-3 4.123752535611e-2 5.221925091755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046245649725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.359572424417e-1 4.968445339986e-1 3.929820587794e-1 8.238746668320e-1 5.101393096334e-1 5.097805476468e-1 1.532144811850e-1 3.835279908359e-1 9.241885305172e-2 4.137631542862e-2 1.021641262323e-2 4.183155515073e-2 5.408168211796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042293125500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.513498814203e-1 5.127112429626e-1 4.670228293482e-1 7.950979253087e-1 4.268410013642e-1 5.137603028884e-1 1.749122296959e-1 3.332749301510e-1 7.293143192717e-2 4.189724135277e-2 2.652714170196e-2 5.600021640768e-2 6.996675097059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023001133546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.089285029236e-1 5.453697880811e-1 3.780423024856e-1 6.692746465752e-1 4.130920449836e-1 5.855702141547e-1 2.663942605330e-1 5.570074450104e-1 5.583244666408e-2 4.533233515823e-2 1.276974009300e-3 4.335673894464e-2 5.352343402271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997395351154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193161867575e-1 5.334211213132e-1 4.666214526681e-1 6.978824700470e-1 3.998738085158e-1 4.485993965715e-1 2.606945216338e-1 5.867311535259e-1 4.506419063483e-2 2.865355332767e-2 2.459308673930e-3 5.119846975999e-2 5.687971772505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989862926362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.006539237100e-1 5.022067623847e-1 3.811513201287e-1 8.033981814329e-1 5.446406070937e-1 4.371610142083e-1 1.405979945394e-1 3.540071134336e-1 5.656051830538e-2 5.959085253189e-2 2.523101658313e-2 2.577668942653e-2 5.888693258367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040112135207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.386946033744e-1 5.501670786094e-1 4.244018044917e-1 7.101978832240e-1 4.058734243082e-1 5.122695488081e-1 2.208005441703e-1 5.191587504181e-1 6.958183277105e-2 3.728137118491e-2 9.429284295728e-3 6.482051462898e-2 7.743549492200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982542761136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.955247022741e-1 4.938768135778e-1 4.575772792780e-1 8.177417716138e-1 5.155148873222e-1 4.332737073483e-1 1.181059020043e-1 3.519086382469e-1 5.350676981886e-2 5.365960913047e-2 1.048801816037e-2 2.266402727246e-2 5.870063508804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972909245051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.729108209202e-1 5.072479173082e-1 4.751409328629e-1 8.212781518954e-1 4.609129974759e-1 4.064191268001e-1 1.384264761222e-1 3.863402081356e-1 6.152481359089e-2 3.152300648567e-2 1.524855686699e-2 4.173668216122e-2 5.419955442554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029379026263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.541301326368e-1 5.352410152430e-1 3.961271105764e-1 7.243652691855e-1 4.298100482253e-1 4.972380071383e-1 2.135381624093e-1 5.033270930811e-1 9.198765750293e-2 4.955633034143e-2 1.479425377793e-2 5.593302398230e-2 6.333092216267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917913407074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903992501891e-1 5.373542934380e-1 3.626940979360e-1 7.242289652812e-1 4.314370697563e-1 5.717050074411e-1 1.898136739340e-1 4.118423379962e-1 5.386598950435e-2 5.817641750407e-2 8.322595434032e-3 2.622662757432e-2 5.184708108526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015179732567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.078257977559e-1 5.439934271568e-1 3.929176949588e-1 6.719314835853e-1 4.069224359921e-1 5.683092657365e-1 2.619456045472e-1 5.712356921332e-1 5.283966052504e-2 4.112249121521e-2 1.444800124044e-3 4.610895297007e-2 4.858242586629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950391257670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057514417709e-1 5.249412200033e-1 4.573032013940e-1 7.661557767963e-1 4.080117786536e-1 4.284977942661e-1 1.663112841740e-1 5.018877059058e-1 5.514407533032e-2 3.122112189329e-2 7.950553925581e-3 4.282934309351e-2 5.438596046371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052818586761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022642713092e-1 5.147073889687e-1 4.209338319651e-1 7.837141361762e-1 4.584915587272e-1 4.904103321436e-1 1.754144252123e-1 4.631489894597e-1 8.637626476529e-2 3.888358018612e-2 9.974046277787e-3 4.874669450753e-2 5.975306706266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010992634274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.261524968572e-1 5.201060356755e-1 4.475399078107e-1 7.842057234533e-1 4.426432896462e-1 4.789649919663e-1 1.647690058251e-1 4.058364432591e-1 7.313991993535e-2 3.392063069653e-2 1.377721723091e-2 5.522219944293e-2 6.471477247430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985799790404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.235564951270e-1 5.387430369689e-1 3.644255677801e-1 7.115681962601e-1 4.449697332232e-1 5.764026672934e-1 2.417536803778e-1 4.936803769554e-1 5.790125176138e-2 4.654452005535e-2 2.602044226439e-3 3.708930306049e-2 4.656291731482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063421549841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.055515012022e-1 5.414619353897e-1 4.207018209276e-1 6.842921811148e-1 3.936041335901e-1 5.624173587067e-1 2.880071072403e-1 5.728756098286e-1 5.059715025075e-2 4.375677424275e-2 2.306320371870e-3 4.411107572249e-2 5.373858125288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968331634105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.405683662168e-1 5.241040994044e-1 3.927963552252e-1 7.988960977522e-1 5.024223431085e-1 4.814268703494e-1 1.675395300570e-1 3.443637591578e-1 5.661317039445e-2 6.368146354015e-2 1.798270069553e-2 1.938361026421e-2 5.855326793933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056192066553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781786451865e-1 5.237919693732e-1 4.156604398823e-1 7.467268092310e-1 4.307453139379e-1 4.942909923016e-1 2.099315895354e-1 4.682262550511e-1 8.663048506639e-2 3.884870059555e-2 1.771113120213e-2 7.042254743085e-2 7.502718775934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974727257012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.322795487132e-1 4.921175025419e-1 4.158187517741e-1 8.542621713681e-1 5.100592243974e-1 3.922409343649e-1 1.198780362677e-1 3.526137554950e-1 5.470053922742e-2 4.924276776512e-2 1.657010425971e-2 2.648018013999e-2 5.846374069789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989728926709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.651205467278e-1 5.092204206030e-1 4.960469867609e-1 8.037594314186e-1 4.236278951669e-1 4.587945597219e-1 1.530335653187e-1 3.496203167463e-1 6.046726681392e-2 3.819963550296e-2 2.274158786404e-2 5.073650789278e-2 5.836020617083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041819787703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.335911405654e-1 5.548159885365e-1 3.801966508855e-1 7.101939296820e-1 4.287885328625e-1 5.180373818509e-1 2.273128709350e-1 5.162804613707e-1 9.554722142093e-2 5.588352279397e-2 1.152763808802e-2 5.070644662336e-2 5.893800208851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957776672742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132065332341e-1 5.132071740351e-1 3.974127607809e-1 7.591995378337e-1 4.530228976567e-1 5.546459056899e-1 1.771351715939e-1 4.059544893083e-1 5.214831679470e-2 4.950199708738e-2 4.783652556567e-3 2.805450587371e-2 4.950373029742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079485187780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941258983684e-1 5.388635451306e-1 4.209524448434e-1 6.064318272967e-1 4.185714106160e-1 5.780773487182e-1 3.230604303338e-1 5.943871642953e-1 5.538954337872e-2 4.522454415537e-2 1.128175317286e-3 5.251417366158e-2 5.075868166456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939403073846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.302698177781e-1 5.471176359960e-1 4.209468333511e-1 7.120842494983e-1 3.649929981486e-1 4.843180292292e-1 2.302011992972e-1 5.561836132771e-1 5.388356762362e-2 3.771415140706e-2 4.827771891686e-3 4.459553022250e-2 5.226767612603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048313857402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.918150950390e-1 4.731679491738e-1 4.119817401463e-1 9.041585611696e-1 5.615303936579e-1 4.693958444136e-1 1.076958551493e-1 3.183095395016e-1 9.022787778013e-2 3.906105394799e-2 8.034930070078e-3 3.113358304899e-2 4.180143430399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077226732859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.745070359465e-1 4.969405206758e-1 5.506360686306e-1 7.679332518812e-1 4.407963752363e-1 4.778419964180e-1 1.761896753010e-1 3.243796566342e-1 7.083718390324e-2 4.856444777776e-2 2.885312487017e-2 5.356614218373e-2 6.618125339993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999904062408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.324409846809e-1 4.950606919481e-1 4.471415938274e-1 8.220184014823e-1 4.487501918758e-1 4.399027875580e-1 1.528194249241e-1 4.939432806198e-1 4.316686579351e-2 2.944002303269e-2 3.294793327927e-3 3.726538549333e-2 5.465963784434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989032201849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.407274026699e-1 4.940198526849e-1 4.673096115829e-1 8.078446009736e-1 4.286977326501e-1 4.909917199589e-1 1.399009323541e-1 4.480189068413e-1 4.669647843336e-2 3.954777631908e-2 3.400349032248e-3 2.965269695832e-2 5.222414139000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056362950208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950238916658e-1 5.480894554187e-1 4.000447518489e-1 6.303932993859e-1 4.071368384214e-1 5.994535091837e-1 2.889389657321e-1 5.855786482080e-1 5.492417786729e-2 4.671550746544e-2 1.506767945200e-3 4.873675905485e-2 4.982037801060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052018567242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.072990689325e-1 5.382525220371e-1 4.217541060925e-1 6.750169659974e-1 3.845624481594e-1 5.815852312859e-1 2.950258401887e-1 5.640843033908e-1 5.103501343678e-2 4.189526446231e-2 1.379860442973e-3 4.219668745631e-2 4.793125535928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073482189658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.126215555594e-1 5.342503335715e-1 4.139230694699e-1 6.951346657146e-1 4.034028445781e-1 5.814837868629e-1 2.933188037870e-1 5.562011308526e-1 5.068719214666e-2 4.136726888209e-2 1.349426011218e-3 4.091460851492e-2 4.882750370677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997921958554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.135924552089e-1 5.461502684035e-1 3.883605745430e-1 6.702109839233e-1 3.901500539084e-1 5.658868859977e-1 2.482087654448e-1 5.848790707749e-1 4.878497428313e-2 4.380012078336e-2 7.819793623639e-4 4.864003503440e-2 4.847579088574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031171626207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.150875069601e-1 5.396189843439e-1 3.901113023965e-1 6.795658892177e-1 3.999807021560e-1 5.648051233757e-1 2.719091067365e-1 5.843734166063e-1 5.023948019075e-2 4.031089414632e-2 1.249382261300e-3 4.631329757929e-2 4.760654023708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945227141671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.199494488053e-1 5.223549953879e-1 4.298675624196e-1 7.647001668928e-1 4.287988624826e-1 4.143034062217e-1 1.675957751677e-1 5.031775528782e-1 5.420522639170e-2 3.161898399193e-2 8.106119742255e-3 4.366489564139e-2 5.688414564750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963820974760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.388910830782e-1 5.453275581213e-1 3.839902477119e-1 7.085171383452e-1 3.996682256247e-1 5.314773450900e-1 2.190387163450e-1 5.405891216009e-1 5.200443917809e-2 3.760881166918e-2 5.590270489672e-3 4.353382071275e-2 5.758419679299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065315166934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924245327165e-1 5.481503237894e-1 4.241514017601e-1 6.314218042495e-1 4.043322619049e-1 5.739196054379e-1 2.974941923361e-1 5.892185890759e-1 5.377637982488e-2 4.171247860285e-2 1.856685197379e-3 5.343816711737e-2 5.341874492086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948881161147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.229594405729e-1 5.110061963502e-1 4.474266041621e-1 7.699647600932e-1 4.339188187669e-1 4.746475035090e-1 1.560658963714e-1 4.314449151794e-1 5.411008843933e-2 5.294685806796e-2 6.826728486633e-3 2.431120979215e-2 6.325214135569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948933431237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.269495824367e-1 5.163470012083e-1 4.382964826063e-1 7.934564087627e-1 4.390296799590e-1 4.068322893345e-1 1.611885327173e-1 4.716381325976e-1 5.675334934941e-2 2.858278648165e-2 9.474740540929e-3 4.173220973382e-2 5.865223550829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987402557151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.281363828352e-1 4.986745667590e-1 4.333516996482e-1 8.109299654215e-1 4.506036022660e-1 4.375639687943e-1 1.604050820905e-1 4.940223790104e-1 4.494383024486e-2 3.003435285327e-2 3.920973049215e-3 3.927001202604e-2 5.554574215308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992517793387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.219690255088e-1 4.976290431832e-1 4.586804378360e-1 8.184449298887e-1 4.236397589218e-1 4.921336698600e-1 1.502913196190e-1 4.548997973046e-1 4.705882066039e-2 4.072215911067e-2 3.663996965794e-3 2.966458836705e-2 5.372024616106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069978692022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929677151834e-1 5.497483044381e-1 4.226529463787e-1 6.211536235827e-1 4.045870004063e-1 5.879681763169e-1 2.929557812509e-1 5.913620321229e-1 5.652086600177e-2 4.861753364390e-2 1.249915329493e-3 5.183778720933e-2 4.835701015752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.083673165937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051395176743e-1 5.345514619886e-1 4.209758341234e-1 6.838840048292e-1 3.987990629107e-1 5.763244525424e-1 3.147866330834e-1 5.622137976874e-1 4.954547354022e-2 4.277337122533e-2 1.659132078297e-3 4.321682927602e-2 4.980359497794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069902742519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080936193674e-1 5.366710166158e-1 4.199935867421e-1 6.936897481306e-1 4.001946289889e-1 5.795955601470e-1 2.955996367303e-1 5.543859726864e-1 5.110405481570e-2 4.056758715712e-2 1.179763882073e-3 4.065636689790e-2 4.817120035787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012004908774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.088885802112e-1 5.450203090011e-1 3.893217776847e-1 6.651435561672e-1 3.916507116565e-1 5.659247465667e-1 2.628868342501e-1 5.887218857635e-1 5.003114045092e-2 4.571273149416e-2 7.115447176573e-4 4.969088636747e-2 4.830020444266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012684134701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.113022639663e-1 5.411078282334e-1 3.782012791697e-1 6.823854089009e-1 3.899162273045e-1 5.666663112860e-1 2.687026177555e-1 5.834446387645e-1 5.022924170424e-2 4.208396545365e-2 1.128504206494e-3 5.101919548563e-2 4.649665247014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969086635332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.539084727614e-1 5.061914220107e-1 4.420175694674e-1 8.304847648628e-1 4.456515643576e-1 3.779678973451e-1 1.493439996812e-1 4.659759788543e-1 5.649913591543e-2 2.829722279898e-2 1.028251618873e-2 4.429709104692e-2 5.816900004168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942125586088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847729370094e-1 5.328742623491e-1 3.989791351225e-1 7.475861046755e-1 4.171113122281e-1 4.562121672297e-1 1.842434112985e-1 5.237411286519e-1 5.386243511593e-2 3.247624237884e-2 6.710114207712e-3 4.388467036938e-2 5.967166545132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066243836008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909224130755e-1 5.521189364556e-1 4.317323704915e-1 6.259447338316e-1 3.993657969405e-1 5.666432248628e-1 2.951954795904e-1 5.992741995354e-1 5.479011600487e-2 4.205494640564e-2 1.407745754975e-3 5.411779510892e-2 5.267607795002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948179091997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122604480960e-1 5.159565381341e-1 4.246991790582e-1 7.768858568439e-1 4.274393580929e-1 4.915935894404e-1 1.597075218372e-1 4.438111956422e-1 5.241424897562e-2 4.981205976510e-2 5.777851986051e-3 2.908748387195e-2 5.873376025304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958215282951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999099845107e-1 5.226552319632e-1 4.108787411271e-1 7.882922144190e-1 4.101556661775e-1 4.373498270785e-1 1.759274351534e-1 5.186784734546e-1 5.638948839195e-2 3.101568093345e-2 6.823691690626e-3 4.314150310344e-2 5.699734494710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938553998095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.165194783125e-1 5.196844326964e-1 3.958391699890e-1 7.736924828090e-1 4.299711799825e-1 4.385789994368e-1 1.697798563922e-1 5.016053889861e-1 5.265593719576e-2 3.260103369814e-2 8.026875147279e-3 4.331374433823e-2 5.628541911163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970976555956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186962713982e-1 5.079074532233e-1 4.354922055497e-1 7.958689054964e-1 4.346167037795e-1 4.946866303079e-1 1.521985303134e-1 4.424736854170e-1 4.982639932544e-2 4.829662525270e-2 5.159659047481e-3 2.665422281247e-2 5.909926403307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058509247775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984234581382e-1 5.459387495320e-1 4.278058909476e-1 6.383152706506e-1 3.949844416586e-1 5.739552432626e-1 2.893244177154e-1 5.923387790876e-1 5.403349977516e-2 4.289956833848e-2 8.461082463712e-4 5.063919275323e-2 4.900462766874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080369129913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.040653290230e-1 5.391850538088e-1 4.154347682580e-1 6.426493629165e-1 3.923458571491e-1 5.978777531376e-1 3.145637925675e-1 5.731315240493e-1 5.427352022444e-2 4.876378975848e-2 1.360047748114e-3 4.426301703849e-2 5.245531423355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.101366444783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044168041581e-1 5.360496349007e-1 4.354103762304e-1 6.466038535973e-1 4.075652137805e-1 5.857425784828e-1 3.228724122909e-1 5.686143846008e-1 5.347301147424e-2 4.793928925366e-2 1.498473282885e-3 4.364416214027e-2 4.753625059075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051929726304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042261321968e-1 5.431392799224e-1 4.207210757378e-1 6.607835950957e-1 4.120369617082e-1 5.607028535762e-1 2.865749198099e-1 5.709162427803e-1 5.112663629633e-2 4.664735531903e-2 8.243468236849e-4 4.664506947525e-2 4.758525756288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969320922198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.142408250461e-1 5.413424870577e-1 3.346913653418e-1 7.139211407040e-1 4.357578539418e-1 5.846779823982e-1 2.511233087710e-1 5.086723974204e-1 5.400521406368e-2 4.998326652900e-2 2.360540666992e-3 3.441485138009e-2 4.412968887761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965128482036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.694660615417e-1 5.193846479529e-1 4.815762307342e-1 7.995541369658e-1 4.185026580470e-1 4.490784859921e-1 1.487293678774e-1 3.530471811573e-1 5.984744129692e-2 3.607164246118e-2 2.354178868563e-2 5.002464852425e-2 5.630419079966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012118003160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054485983734e-1 5.471008686182e-1 4.002727891643e-1 6.542519397365e-1 3.849723304745e-1 5.830530620393e-1 2.798218260660e-1 5.492880391984e-1 5.680997421841e-2 4.190267852965e-2 4.244249061000e-3 4.489966930075e-2 6.005197838020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987251793914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952752799662e-1 5.427489608400e-1 4.049817251348e-1 6.579538944360e-1 4.004130179715e-1 5.057566743499e-1 2.902295830894e-1 5.918515200213e-1 4.334010922879e-2 3.580618013008e-2 2.503959103288e-3 5.744449066138e-2 5.894639898120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925497401252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.578732218514e-1 5.285936935607e-1 3.622470287421e-1 8.084592992021e-1 4.544783982302e-1 4.191727769971e-1 1.549121913129e-1 4.112425630968e-1 6.042577068918e-2 6.190294577090e-2 1.799133410582e-2 2.734416760548e-2 6.085401008724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948177568916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.638514745741e-1 5.407014305557e-1 4.334157594145e-1 7.320074907788e-1 3.925880039674e-1 4.651092490146e-1 1.994314472948e-1 5.256058190327e-1 5.580243645947e-2 3.285782292969e-2 6.752048235031e-3 4.453106416509e-2 5.552352249373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936680716868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992577935618e-1 5.331327682585e-1 3.813880289787e-1 7.501478895653e-1 4.631016714048e-1 5.399521984537e-1 1.865015579525e-1 3.847974437719e-1 5.676484987969e-2 5.522148160385e-2 1.012284880064e-2 2.289527609167e-2 5.339690854482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019298553253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077629528602e-1 5.172690874558e-1 4.378994194574e-1 7.712643620552e-1 4.646843040970e-1 4.857169465501e-1 1.496758194157e-1 4.647213545633e-1 7.316587595250e-2 3.510024950376e-2 7.526641786163e-3 4.497301754425e-2 5.953852201195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969842258742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154971643416e-1 5.135785747966e-1 4.339770369930e-1 7.942707717713e-1 4.370123914668e-1 4.452058167303e-1 1.630965501257e-1 4.877570883035e-1 5.445316506319e-2 3.042455275475e-2 5.759272461352e-3 3.550150952059e-2 5.330836441342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939560511203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016390027997e-1 5.284628433070e-1 4.390245624256e-1 7.238050321092e-1 4.385876539639e-1 4.984468381894e-1 1.653720088059e-1 4.356673433628e-1 5.470550334273e-2 5.596027037267e-2 7.565904922619e-3 2.683925846769e-2 6.348428913437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088503856829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.119225657084e-1 5.022568989962e-1 4.388226680140e-1 7.908755872988e-1 4.291345776717e-1 4.779580568445e-1 1.972438667739e-1 4.648571007480e-1 9.889046062415e-2 3.672818047235e-2 1.522331505697e-2 5.720554758442e-2 6.738503103552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079433783126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.422802225800e-1 5.030091506712e-1 4.379882375982e-1 7.826537663802e-1 4.633604574754e-1 4.142500037237e-1 1.906606230122e-1 4.617520020771e-1 9.063105169059e-2 4.133881238433e-2 2.410858536963e-2 6.066111326354e-2 6.673975689980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939292479010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.315083307622e-1 5.301379651198e-1 4.312462272881e-1 7.681022291815e-1 4.247027970043e-1 3.702842107075e-1 1.655554507494e-1 4.879250934296e-1 6.475837878548e-2 3.325251643502e-2 1.679433681363e-2 5.471989641525e-2 6.030504631809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050613213810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922737884244e-1 5.476810858699e-1 4.388206606290e-1 6.789528685629e-1 4.125753952219e-1 5.358246436899e-1 2.864948531169e-1 5.637431043033e-1 5.421018120295e-2 3.874065726633e-2 3.757813002877e-3 4.883524275551e-2 4.870291976446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075038395669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021286023638e-1 5.144468379788e-1 4.263947588734e-1 7.618610910693e-1 4.420118077296e-1 4.861159914791e-1 2.010968066713e-1 4.608589887379e-1 9.539407046150e-2 3.857461503574e-2 1.586683005854e-2 6.054297030096e-2 6.974502490915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918211764369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776246911372e-1 5.383941170714e-1 3.702137648224e-1 7.289636993301e-1 4.474537791614e-1 5.506172090725e-1 2.089835946374e-1 3.859265678701e-1 5.609094633454e-2 6.603012873824e-2 1.121195589863e-2 2.315844809801e-2 5.354286219697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.103161383171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017773195997e-1 5.343233207183e-1 4.264347094225e-1 6.483066931988e-1 4.124546174027e-1 5.923552247920e-1 3.317420935078e-1 5.604259954491e-1 5.151145292721e-2 4.786961654673e-2 1.333057774433e-3 4.595257175654e-2 4.867471007556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020625741212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063871567053e-1 5.442420867927e-1 3.948093414945e-1 6.705095345362e-1 3.966699621231e-1 5.613633381552e-1 2.739281629426e-1 5.807012824263e-1 5.187348319006e-2 4.604873269081e-2 1.084247533787e-3 4.742577663789e-2 4.558263598345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917425365389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911999172428e-1 5.406976238198e-1 3.690236272757e-1 7.387781171345e-1 4.510875143636e-1 5.294185207002e-1 2.015621334659e-1 3.742101112251e-1 5.739036552676e-2 6.966241747439e-2 1.447062140960e-2 2.220804364123e-2 5.771635210977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106372523140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.199688047025e-1 5.004355440894e-1 4.524919172485e-1 7.842945728153e-1 4.528574215520e-1 4.642691411328e-1 2.081586336501e-1 4.382810952605e-1 9.243997277589e-2 3.799120115143e-2 2.144339324930e-2 6.246362264263e-2 7.127720286962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953480356607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.440615606791e-1 5.106050059866e-1 4.316486009174e-1 8.138595824390e-1 4.531609757089e-1 3.745979631229e-1 1.586045889632e-1 4.732938191768e-1 5.449635696207e-2 2.732556486441e-2 9.890169805117e-3 4.392822693994e-2 5.800794104175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972538637586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.184825675222e-1 5.129634854596e-1 4.533183580653e-1 7.827560540061e-1 4.424719659462e-1 4.864407704049e-1 1.509258678630e-1 4.325331558887e-1 5.337699284794e-2 4.969093842720e-2 5.346078056425e-3 2.759631493644e-2 5.663608816141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088597541029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.254858378694e-1 5.023134469461e-1 4.500681740415e-1 7.881002167640e-1 4.566122188707e-1 4.675502253367e-1 1.930934182157e-1 4.264307321347e-1 9.057543103230e-2 3.729680352571e-2 1.892071100002e-2 5.964451989151e-2 7.250580540101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048998526483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952612017378e-1 5.250833140759e-1 4.205701577279e-1 7.718989147742e-1 4.241358380294e-1 5.119067931702e-1 1.928552789801e-1 4.449487438354e-1 8.484707263302e-2 3.844558798516e-2 1.235058015480e-2 5.625385678740e-2 7.044118659197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969127422214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863622308628e-1 5.227230766947e-1 4.172937831259e-1 7.851561055930e-1 4.193963280158e-1 4.423923478963e-1 1.825472329623e-1 5.215734082819e-1 5.325338778427e-2 3.138741144070e-2 5.595138121798e-3 4.423025241680e-2 5.721671901714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044753566332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966361920387e-1 5.439286377395e-1 4.362070715928e-1 6.530585747703e-1 3.924013913861e-1 5.517578499507e-1 2.866060209083e-1 5.933643682146e-1 5.138869665682e-2 3.841678085349e-2 1.685293833525e-3 5.232272575971e-2 4.697996262746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062912488944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038141809030e-1 5.137613573324e-1 4.460366159454e-1 7.807775567355e-1 4.121541070247e-1 4.723459146702e-1 1.904086068044e-1 4.722487303804e-1 9.515262149289e-2 3.573334183568e-2 1.346915295877e-2 5.981073861783e-2 6.719956424322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913562930356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803211117745e-1 5.420227981323e-1 3.712586001699e-1 7.203972556586e-1 4.544899084181e-1 5.377494243560e-1 2.047944598967e-1 3.859129975687e-1 5.596126435221e-2 6.641383865506e-2 1.306873495166e-2 2.366648656351e-2 5.750604985908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112008402172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962381619901e-1 5.395729063892e-1 4.266351843763e-1 6.420807904104e-1 4.143163099739e-1 5.881447927791e-1 3.350834112766e-1 5.701876998920e-1 5.267345766155e-2 4.605758793856e-2 1.752909020442e-3 4.704474834845e-2 5.222044211552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979400545150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.040443778958e-1 5.474462133296e-1 3.888904394768e-1 6.813904848910e-1 3.902607621902e-1 5.535024201158e-1 2.602703164521e-1 5.558032484949e-1 5.595163190048e-2 5.034298031836e-2 1.692134878879e-3 4.454948687644e-2 4.525604832985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935118966522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734391217372e-1 5.424464676766e-1 3.730374791233e-1 7.297241391154e-1 4.488837851064e-1 5.645901886765e-1 2.042183810932e-1 4.022057471760e-1 5.552962215892e-2 5.548236437705e-2 8.694920063620e-3 2.544169637005e-2 5.142505384787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.101724888100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.428959093745e-1 4.939897814017e-1 4.482478480771e-1 7.904970897829e-1 4.591425250354e-1 4.023905461522e-1 1.914658970164e-1 4.854851995686e-1 9.496906036562e-2 4.091909630491e-2 2.425822546016e-2 6.107040826110e-2 6.639330129934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969250687694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.102666578948e-1 4.939757103527e-1 4.369041531567e-1 8.664733311691e-1 4.397702306228e-1 3.201724842925e-1 1.295617388627e-1 4.579728431310e-1 6.242917508351e-2 2.805743614012e-2 1.715697996466e-2 4.712237574883e-2 5.938757127470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938673414537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928101027272e-1 5.354458881497e-1 4.207002488226e-1 7.298807623071e-1 4.318941208718e-1 5.030239013924e-1 1.714940024039e-1 4.415632818884e-1 5.715916964582e-2 5.558688271299e-2 7.913412718389e-3 2.888813413951e-2 6.231350675692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992008289435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655042135560e-1 5.536256478687e-1 4.117429969129e-1 6.923656415786e-1 4.422360871058e-1 4.863309335291e-1 1.805512572503e-1 5.127259458872e-1 8.056362922835e-2 4.936191437658e-2 1.167639896051e-2 4.840047275234e-2 5.692315042854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054564074324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109855960524e-1 5.069566520932e-1 4.235254971061e-1 8.234205391220e-1 4.428593913232e-1 4.807578992825e-1 1.594714000344e-1 4.713343135143e-1 8.355621565989e-2 3.345923840694e-2 9.183183823234e-3 4.482519522453e-2 6.422895268162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965283859875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913871637411e-1 5.281602071596e-1 4.373793835867e-1 7.571728296149e-1 4.123646985677e-1 4.491921692166e-1 1.768452378079e-1 5.199959041004e-1 5.734233874761e-2 3.491686975449e-2 5.882319646904e-3 4.051075602323e-2 5.413398190744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048198361819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981303497182e-1 5.474804772006e-1 4.334995743242e-1 6.673222579585e-1 4.106014580049e-1 5.455674105435e-1 2.747350121162e-1 5.842805753456e-1 5.106730477684e-2 3.421203977458e-2 2.237565891208e-3 4.855156123654e-2 5.051277492791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030498250698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166341335407e-1 5.120152675878e-1 4.423043088773e-1 7.956072582682e-1 4.733703224182e-1 4.707962829607e-1 1.434653456472e-1 4.791993192751e-1 6.590165223937e-2 3.281851230112e-2 5.468923060657e-3 3.951754723305e-2 5.339937728823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959378703356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001277818317e-1 5.224343919979e-1 4.024032130016e-1 7.474233318749e-1 4.630471345482e-1 5.523820750425e-1 1.765260452868e-1 4.174731875577e-1 5.350660748478e-2 4.653084923942e-2 5.317739634946e-3 2.415308401800e-2 4.805326183726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031081459650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013888048814e-1 5.467288027388e-1 4.142561258370e-1 6.693137333771e-1 3.931156051295e-1 5.843788398750e-1 2.764392923846e-1 5.612004094339e-1 5.170201894977e-2 4.226036898000e-2 1.070186359035e-3 4.098608565231e-2 4.824118605133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018783987237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.109290851688e-1 5.477210335854e-1 3.978358607263e-1 6.619304698376e-1 4.102903117194e-1 5.709183364198e-1 2.539342305005e-1 5.735787222478e-1 5.149479001972e-2 4.946861524969e-2 1.053198592558e-3 4.155261213483e-2 4.807672103420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072266710414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986043077496e-1 5.476143416708e-1 4.588912507767e-1 6.684618040584e-1 4.151963732973e-1 5.471714605885e-1 2.834275313430e-1 5.629689747448e-1 5.264524514476e-2 3.714504658240e-2 3.788740251448e-3 4.532873793703e-2 5.102289626973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029628419282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.101136471515e-1 5.396266296275e-1 4.092194641259e-1 6.996830925338e-1 4.102944679736e-1 5.641361966465e-1 2.691600556352e-1 5.445521556678e-1 4.957796101701e-2 4.305752703855e-2 2.608502526416e-3 4.136038392543e-2 4.623833541257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982818446077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.508672028531e-1 5.361088937339e-1 3.879747125965e-1 7.290866741431e-1 4.518662851300e-1 5.641704435817e-1 2.088030073421e-1 4.693026420387e-1 5.189930671383e-2 4.954192913696e-2 6.323319997519e-3 3.189717482991e-2 4.497685397950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908615495030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.429503494868e-1 5.819415481624e-1 4.059110232112e-1 6.304263638620e-1 4.371632665546e-1 5.063980035960e-1 1.935297703905e-1 4.941264954228e-1 5.206082278268e-2 4.430634742338e-2 2.872346762432e-2 3.786250814322e-2 5.321552836976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937448456323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988921320583e-1 5.310470944296e-1 4.392926053657e-1 7.168196731451e-1 4.268299761513e-1 4.955522376956e-1 1.635228278246e-1 4.777074385444e-1 5.034770320189e-2 5.120597782210e-2 8.163426238608e-3 3.018040693784e-2 4.788695690782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926177252204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.672061204457e-1 5.543186440327e-1 4.393317108051e-1 6.978063521434e-1 4.208070225333e-1 4.633124481491e-1 1.716827002496e-1 5.220475673059e-1 4.823160352339e-2 3.434676178227e-2 1.025711559871e-2 4.387672431531e-2 5.295248131970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933473964811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.284070147004e-1 5.340402355750e-1 4.602203633570e-1 6.726253488722e-1 4.564681463726e-1 4.719768813238e-1 1.402856106682e-1 4.709258638126e-1 5.502625001138e-2 3.477997403738e-2 1.707170996890e-2 4.146046893301e-2 5.018609717877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949331962619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943850973904e-1 5.401433001011e-1 4.356421746356e-1 7.329644576049e-1 5.084030356504e-1 5.003678334891e-1 1.562908691747e-1 3.980509718258e-1 5.176915617647e-2 5.158683618945e-2 1.218372065985e-2 2.314021188626e-2 4.440429783512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005687546007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.166973482743e-1 5.405859251046e-1 3.903547579394e-1 7.074241667548e-1 4.031842720117e-1 5.536451616839e-1 2.459349864206e-1 5.624172844996e-1 4.911766553413e-2 4.241910437010e-2 2.343656514356e-3 4.383506446427e-2 4.772815243571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964909052581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.197972776823e-1 5.127026127535e-1 4.508237845241e-1 7.786774252516e-1 4.540280061730e-1 4.479561738571e-1 1.556486091600e-1 4.704999734129e-1 4.585118136067e-2 3.199108291142e-2 6.930365082084e-3 3.892786022739e-2 5.107470018534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978235291265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.240387089668e-1 5.197138923733e-1 4.641006368541e-1 7.641755910584e-1 4.818258695358e-1 4.596333162291e-1 1.230249192301e-1 4.546220459229e-1 5.033439929518e-2 3.135649543426e-2 1.041692622295e-2 4.582111413681e-2 4.917137600542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004962598899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035747436437e-1 5.132067244025e-1 4.270075452539e-1 7.690332852809e-1 4.574376086992e-1 4.960222761986e-1 1.664628295923e-1 4.925874302509e-1 5.006631235066e-2 3.583326947043e-2 8.449071769631e-3 3.694160541257e-2 4.833989657381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054010232800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999954916644e-1 5.491443917105e-1 4.464148295364e-1 6.704450316499e-1 4.012547226063e-1 5.526417509303e-1 2.657498806072e-1 5.749298051559e-1 5.360219738709e-2 3.903352935905e-2 2.424070994737e-3 4.661050021880e-2 5.176403097918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035059522922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.100056290620e-1 5.392929376849e-1 4.055090056689e-1 7.187635186929e-1 4.118861226229e-1 5.685037110145e-1 2.613761328709e-1 5.407280724843e-1 5.089212897118e-2 3.999985537470e-2 1.549034158279e-3 3.989344221589e-2 4.665993210035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966308760563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656631726429e-1 5.283444163935e-1 3.780521662437e-1 7.091795458831e-1 4.437121857772e-1 5.699518775005e-1 2.001440721748e-1 4.875530675030e-1 5.007354119451e-2 5.005083149135e-2 4.237186425820e-3 3.439110787951e-2 4.495558945319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001605857790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678640187165e-1 5.317957434072e-1 4.187915647612e-1 7.499470938872e-1 4.463030783250e-1 5.010459353892e-1 1.818163838373e-1 5.144161886318e-1 4.938207103543e-2 3.935668666348e-2 1.057154695196e-2 3.946973797549e-2 5.084580820824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945663734695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016240592501e-1 5.287578849949e-1 4.388698664643e-1 7.414583813971e-1 4.357010250389e-1 4.983648267438e-1 1.563529663285e-1 4.652716915773e-1 4.984663037074e-2 4.679070029305e-2 8.286783327722e-3 2.707373691771e-2 4.726518199138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934004325508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802128107811e-1 5.389971358980e-1 4.216078538944e-1 7.154704237346e-1 4.111807552637e-1 4.934534144684e-1 1.699875780026e-1 5.198571091785e-1 4.911705245497e-2 3.474868687292e-2 6.596744033302e-3 4.242839972494e-2 5.034636120064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991576960500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064180802430e-1 5.183365235948e-1 4.449497667806e-1 7.734036281879e-1 4.579722399851e-1 4.742667099902e-1 1.503945603225e-1 4.790646592518e-1 5.055645250756e-2 3.104162353855e-2 9.438089468506e-3 4.677716588502e-2 4.895746074442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935035274158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834799438695e-1 5.476612170880e-1 4.112604425172e-1 6.969775376628e-1 4.940395588357e-1 5.181156510422e-1 1.601489316377e-1 4.351449325215e-1 4.985344654938e-2 5.076164346820e-2 1.198560803160e-2 2.894410298106e-2 4.666225795290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023490309742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.091442075765e-1 5.415257982673e-1 4.088389392198e-1 7.072263653234e-1 3.995237663240e-1 5.468395619057e-1 2.640294342415e-1 5.589228353388e-1 5.418838627284e-2 4.357797670689e-2 2.139062337539e-3 3.965250094945e-2 4.788147527817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.914046684234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066939725431e-1 5.428351139828e-1 4.440477350123e-1 6.955921125825e-1 4.411832689496e-1 4.378822703642e-1 1.529150084681e-1 5.032333242375e-1 4.652013283030e-2 3.504665010915e-2 1.231863921947e-2 4.238413534295e-2 5.339432059158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959033990661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081867674190e-1 5.381555009978e-1 4.712905383834e-1 7.145405965119e-1 4.554750993099e-1 4.455986241935e-1 1.419759156913e-1 4.801883309498e-1 5.139070108388e-2 3.601878032322e-2 1.751173170795e-2 4.746539553693e-2 5.123600855249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977220109379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711604301301e-1 5.416200186229e-1 4.218440528351e-1 7.237275202020e-1 4.387462573571e-1 4.952491331250e-1 1.817986879532e-1 5.121987889751e-1 5.067936886545e-2 4.007531121686e-2 1.262233508554e-2 3.534652370351e-2 5.215168130688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067370957798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966184900689e-1 5.499863548180e-1 4.744344636577e-1 6.759313690277e-1 4.123653260300e-1 5.260736893333e-1 2.775124961717e-1 5.622897161582e-1 5.488507106909e-2 3.695233743348e-2 4.419280715755e-3 4.383635635186e-2 5.206600696248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037784178400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062879585683e-1 5.428097459718e-1 4.087112143327e-1 7.004795982248e-1 4.156705119279e-1 5.690625067963e-1 2.671239874276e-1 5.438521187305e-1 5.113105540531e-2 4.223152712406e-2 1.910662880651e-3 4.198190755075e-2 4.653138345889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967626543250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627970275116e-1 5.281581756485e-1 3.773107771783e-1 7.094391109807e-1 4.432773138877e-1 5.677710432231e-1 2.008724965488e-1 4.904973608026e-1 4.922314010710e-2 5.079708795778e-2 4.227062081039e-3 3.800389723612e-2 4.525205008695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024696504080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012868878547e-1 5.055985127905e-1 4.302360081041e-1 7.934370551783e-1 4.530369233839e-1 4.966837783942e-1 1.816571318258e-1 4.853573963499e-1 5.036402187408e-2 3.549140963284e-2 8.400710881742e-3 3.587094778684e-2 4.727572002357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928030102968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018406612807e-1 5.372210426785e-1 4.393954675657e-1 7.118524460300e-1 4.408908913864e-1 4.968511458504e-1 1.460723391339e-1 4.691044498658e-1 4.952372260468e-2 4.834757997424e-2 9.812175059918e-3 2.793381277571e-2 4.918436876227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901620227637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720105990867e-1 5.589339412016e-1 4.202018271366e-1 6.759264460106e-1 4.193377817348e-1 4.853466196855e-1 1.712274706802e-1 5.040469027934e-1 5.033866908614e-2 3.396433154665e-2 1.232709916400e-2 4.694805203034e-2 5.101048748070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965191546070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065476842695e-1 5.342199153317e-1 4.525961115426e-1 7.443245867552e-1 4.820039720672e-1 4.491333956868e-1 1.333517292024e-1 4.684259063317e-1 4.949743896107e-2 3.299800231746e-2 1.319192186096e-2 4.803665327085e-2 5.086422847272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947755217762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126797212744e-1 5.294102275662e-1 4.366340600371e-1 7.225579019989e-1 5.019103238323e-1 4.973630989416e-1 1.480597923341e-1 4.189710085222e-1 5.126822292249e-2 4.914560343871e-2 1.019589941645e-2 2.465868867724e-2 4.490066879980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014312781063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.210688449084e-1 5.365081467600e-1 3.949196127810e-1 7.322033268802e-1 4.105311222572e-1 5.507928804629e-1 2.444855537195e-1 5.485235902798e-1 4.860979092752e-2 3.874960652691e-2 2.204548658620e-3 3.832671640723e-2 4.738904049381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948256870020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.120337440381e-1 5.257097852257e-1 4.591716730681e-1 7.369436863872e-1 4.476425560860e-1 4.528105629066e-1 1.518450404479e-1 4.824700780192e-1 4.695055572482e-2 3.145645625498e-2 8.521482311739e-3 4.227911353358e-2 5.042213601586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973045978575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.339485898880e-1 5.139635262287e-1 4.708195851074e-1 7.619668567345e-1 4.836135301898e-1 4.455270850428e-1 1.258449155181e-1 4.570615562607e-1 4.820206381676e-2 2.920575202504e-2 8.685928230226e-3 4.368712826499e-2 5.051946126820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015894046925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850968412891e-1 5.147943055387e-1 4.116366196810e-1 7.611907419895e-1 4.504856497428e-1 5.192238191229e-1 1.909734591093e-1 5.022341705533e-1 4.923735790765e-2 3.604899720133e-2 7.712524893758e-3 3.734260673067e-2 4.991695316521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927108302766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954170091721e-1 5.683653357910e-1 4.842401804073e-1 6.696691659886e-1 4.803383566637e-1 4.224276022899e-1 1.427956714951e-1 4.743039176554e-1 4.454305418625e-2 3.558484551889e-2 2.239559574136e-2 3.816619116391e-2 4.886137669273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976389001106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891726498576e-1 5.305366169663e-1 4.593124542872e-1 7.426518332757e-1 4.556785423363e-1 5.001894653981e-1 1.636617330709e-1 4.602318824994e-1 5.133571376484e-2 4.030127498898e-2 9.317035705969e-3 2.985287532628e-2 4.414692362844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000629050949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564507169331e-1 5.275633561446e-1 4.272508749232e-1 7.438470636753e-1 4.048371336685e-1 5.323874119922e-1 2.036972508676e-1 5.326279683479e-1 4.704871915954e-2 3.396621037861e-2 3.828169735309e-3 3.637915509475e-2 5.074502002798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003563157523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.300030549019e-1 5.352882008485e-1 4.378490242036e-1 7.220472566476e-1 3.991144142156e-1 5.345767789523e-1 2.227899744795e-1 5.451731696020e-1 4.709414784240e-2 4.043180723119e-2 1.569481600459e-3 4.037858362728e-2 4.724726337090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058237792254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.164556552533e-1 5.367274026904e-1 4.448112718663e-1 7.096553553656e-1 4.209523825820e-1 5.342926614385e-1 2.607040999518e-1 5.511957250384e-1 4.827783163347e-2 3.684168490462e-2 3.539520066990e-3 4.393461686179e-2 5.084958460137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989871870098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.527255182217e-1 5.236823760620e-1 4.316563024193e-1 7.281241754949e-1 4.274922364654e-1 5.269405844199e-1 2.180106409666e-1 5.053352543398e-1 5.048066515283e-2 4.152292645906e-2 3.417242621675e-3 3.603159684559e-2 4.445235062889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019099012642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.311218575318e-1 5.351326335845e-1 4.402400976299e-1 7.432360382455e-1 4.002944338265e-1 5.288577005376e-1 2.150299921817e-1 5.460389107461e-1 5.002580793080e-2 4.107262202120e-2 1.483889954059e-3 3.907222687241e-2 4.749280158000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012227061500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.443238413281e-1 5.318618446071e-1 4.401952954496e-1 7.411057670227e-1 3.877875978437e-1 5.076771715453e-1 2.139949391128e-1 5.624401853686e-1 4.769984427794e-2 3.224859067641e-2 2.777360519268e-3 4.343827135008e-2 5.667635239803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956647696739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817483623990e-1 5.413949865885e-1 4.667083210786e-1 7.225884317344e-1 4.315573813103e-1 4.707956515975e-1 1.681859132472e-1 4.897324640815e-1 5.020833033001e-2 3.472273482979e-2 9.951100838281e-3 4.144429011556e-2 4.760972858794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000494121617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.355189549877e-1 5.301272094783e-1 4.024683590491e-1 7.352877341329e-1 4.243828577269e-1 5.403599273489e-1 2.287136707331e-1 5.288545123223e-1 5.055104177819e-2 3.702846837087e-2 3.264532924766e-3 3.769452068259e-2 4.624233208147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999125236663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.387335717137e-1 5.354678063730e-1 4.166593179113e-1 7.237743281312e-1 4.042851980985e-1 5.401784200076e-1 2.095792406871e-1 5.466859581308e-1 4.809488524145e-2 4.196148678757e-2 1.696806808317e-3 4.190980121584e-2 5.009841555650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997882164382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.377897373734e-1 5.324682271573e-1 4.163992787943e-1 7.447885276307e-1 3.873214290842e-1 5.307314740658e-1 2.164829471133e-1 5.572532752386e-1 4.563291226419e-2 3.568843210355e-2 1.729777197898e-3 4.047097449290e-2 5.112517186587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.914614115778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039449369363e-1 5.581486714539e-1 4.775729996598e-1 6.738952981142e-1 4.562198685233e-1 4.739333021574e-1 1.429451508484e-1 4.374738499863e-1 5.080058314037e-2 3.572988241923e-2 1.856576194928e-2 4.069119507677e-2 4.469261551239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933442556456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.392720900624e-1 5.507261234225e-1 5.040602237429e-1 6.843524996018e-1 5.212387136952e-1 4.253673135378e-1 1.147732935691e-1 4.154777286973e-1 4.759208833152e-2 3.921653347245e-2 1.853182169408e-2 2.830660854740e-2 4.452751808165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991371294043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667219019967e-1 5.239212215802e-1 4.626925625107e-1 7.407140620637e-1 4.128578221586e-1 4.634182464703e-1 1.974939031009e-1 5.510426354912e-1 4.205534156119e-2 2.494815101463e-2 4.294138307541e-3 4.603770965338e-2 5.517359813445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010093073662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.217648832591e-1 5.393486245647e-1 4.345191210131e-1 7.189114174190e-1 3.971869116951e-1 5.317946362083e-1 2.298750949557e-1 5.575143362900e-1 4.756715807171e-2 3.857265367987e-2 1.499134845365e-3 4.210597213775e-2 4.943312952193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044157109183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203066486651e-1 5.374988990874e-1 4.299221423237e-1 7.091984999105e-1 4.259322635083e-1 5.399830922904e-1 2.504306272132e-1 5.483356892510e-1 4.932600001152e-2 3.526364368733e-2 2.881941299524e-3 4.291395520384e-2 5.216370673108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979611592050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.413149418147e-1 5.300777763912e-1 4.052378166086e-1 7.222243694260e-1 4.316036944223e-1 5.478426685524e-1 2.207346415749e-1 5.063299978012e-1 5.293768954074e-2 4.092254682687e-2 2.878831758453e-3 3.351008170171e-2 4.399653563140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020080844669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.278722820203e-1 5.376782706865e-1 4.440190036497e-1 7.217702075547e-1 4.068025997942e-1 5.326533746460e-1 2.220531370454e-1 5.469140952893e-1 4.904548193714e-2 3.926417779907e-2 1.601113051292e-3 4.282726731280e-2 4.757983388303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012304115010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.426085640895e-1 5.295677634626e-1 4.281348789501e-1 7.528463494621e-1 3.874138460923e-1 5.125406454062e-1 2.193409901418e-1 5.601921907133e-1 4.723572096969e-2 3.320445387508e-2 2.477032566124e-3 4.088274195229e-2 5.585893732888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921488073182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041461389376e-1 5.599700740791e-1 4.870286634351e-1 6.779555010546e-1 4.729400397882e-1 4.544787558668e-1 1.389208354490e-1 4.339195444912e-1 4.899108439791e-2 3.571527838154e-2 2.099876356497e-2 4.135586215795e-2 4.506753157762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990547726983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.449013545814e-1 5.282828361717e-1 4.149965934686e-1 7.272751034226e-1 4.353781377340e-1 5.382842761788e-1 2.216327148719e-1 5.040188499751e-1 5.398596638991e-2 3.983663048374e-2 3.417389327714e-3 3.407001553481e-2 4.446785884291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004205573599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.337051856551e-1 5.365415047573e-1 4.262317284800e-1 7.211926150334e-1 4.003874065671e-1 5.415097239859e-1 2.164185038745e-1 5.461549817523e-1 4.939048149480e-2 4.005563902361e-2 1.629893847628e-3 4.106948111459e-2 4.991842801236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005127612960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.397648193781e-1 5.350692627645e-1 4.299221405952e-1 7.275286089019e-1 4.010878870941e-1 5.272435184164e-1 2.127169451288e-1 5.546981468290e-1 4.779949374920e-2 3.724314144666e-2 1.881020821801e-3 4.137548992231e-2 4.879713791236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966484216328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785335930725e-1 5.333172522027e-1 4.556240616169e-1 7.384130603573e-1 4.276397558326e-1 4.755005639388e-1 1.742247735181e-1 5.008897035685e-1 4.872961343703e-2 3.756538710255e-2 7.800987220134e-3 4.046256818340e-2 4.778289627781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941391953821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.249914266306e-1 5.467358794084e-1 4.921156910116e-1 7.026808114634e-1 4.927396610179e-1 4.434607731243e-1 1.257127609166e-1 4.299165496626e-1 4.837704332003e-2 4.303616641391e-2 1.676678036170e-2 2.947208184181e-2 4.538632864838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004258537735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663254248844e-1 5.179405733008e-1 4.508765110821e-1 7.695424732909e-1 4.114664850004e-1 4.811051737924e-1 1.994358418269e-1 5.405129105665e-1 4.358221171035e-2 2.811609857966e-2 3.662540912353e-3 3.962757086827e-2 5.206472192027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018919787529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.180939182570e-1 5.432536215424e-1 4.352975163338e-1 7.064679257310e-1 4.102003494681e-1 5.388901431307e-1 2.304123574537e-1 5.504156673966e-1 4.794269945736e-2 4.069665175134e-2 1.725643409987e-3 4.485273775217e-2 5.067055584440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050837185822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.272032411170e-1 5.332465225910e-1 4.500159191769e-1 7.423242777028e-1 4.159348144148e-1 5.285456373130e-1 2.375532764206e-1 5.409149660003e-1 4.951219914792e-2 3.179894320982e-2 3.180537116788e-3 4.049314103010e-2 5.011371058091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995150876584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.290560481779e-1 5.354365753653e-1 3.915214541787e-1 7.165185975208e-1 4.176465092833e-1 5.484614935245e-1 2.307563017812e-1 5.463080512849e-1 4.845216643265e-2 3.903584727167e-2 2.723395749172e-3 4.136436571813e-2 4.787007029578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025711332501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.175152366307e-1 5.392530771835e-1 4.440516275536e-1 7.174803315774e-1 3.935227321624e-1 5.296746130072e-1 2.382049646652e-1 5.648717888215e-1 4.871277817128e-2 3.958250854552e-2 1.652268667304e-3 4.208826375684e-2 4.910114175863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979077652895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.578249314077e-1 5.303085611396e-1 4.744380235028e-1 7.516889734656e-1 3.898319040396e-1 4.140181532580e-1 2.017567893311e-1 5.738653545135e-1 4.391609240432e-2 2.645881326235e-2 3.421793858801e-3 5.082063010593e-2 6.072763260606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985390795128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901016297499e-1 5.165449122544e-1 4.336630193396e-1 7.453531382192e-1 4.280345976723e-1 4.960302766261e-1 1.843009377318e-1 5.155075085288e-1 4.819009561599e-2 3.821800881221e-2 4.802494699447e-3 3.704348102829e-2 4.760069485024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983197678680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.381698418465e-1 5.354932561622e-1 4.023244471523e-1 7.197132206184e-1 4.033616615849e-1 5.406953772585e-1 2.090587653979e-1 5.538290506778e-1 5.008242864955e-2 3.729922081164e-2 1.924281589639e-3 4.248258062460e-2 4.876354630586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016670395680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.418781665817e-1 5.312125785483e-1 4.186798213596e-1 7.535741866786e-1 3.962520167117e-1 5.362524288221e-1 2.124720473310e-1 5.437196083803e-1 4.946295373355e-2 3.744821316295e-2 1.987956717490e-3 4.058815449824e-2 5.314226315442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980660421081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.458895957599e-1 5.304791542848e-1 3.926004645343e-1 7.444366933529e-1 3.862286516143e-1 5.340704599345e-1 2.127992125453e-1 5.617334041465e-1 4.294853356332e-2 3.455940383404e-2 1.818857969347e-3 4.227248479321e-2 5.082350474865e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.251793922653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.750500615031e0 1.098503617213e-1 1.562215839382e0 1.371246421017e0 1.702388096180e0 -7.921334683151e-2 -9.200457891794e-2 -1.022047924126e-1 3.597269684386e-3 9.239621607447e-3 5.609499168264e-3 7.481380255492e-3 3.087536768286e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.249517953078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.760197616863e0 1.069828240022e-1 1.524704630484e0 1.580416883955e0 1.549134075409e0 -8.258457902306e-2 -1.428612386572e-1 -7.829443357678e-2 4.404027745575e-3 9.090609196524e-3 3.810198460189e-3 1.056572578820e-2 3.951612429354e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243597488636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.752961459832e0 1.111051682214e-1 1.481854850701e0 1.579836816873e0 1.583027626096e0 -7.554262716187e-2 -1.415408745286e-1 -8.008532215046e-2 4.609802142811e-3 9.473348654420e-3 3.963340821688e-3 1.003153655087e-2 3.902362583410e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.196875706443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.675914182555e0 1.573873420256e-1 1.436225843023e0 1.895777092083e0 1.239534837581e0 -3.839860468960e-2 -1.965508013172e-1 -1.633634703982e-2 7.371223801299e-3 1.191367898740e-2 3.554683652058e-3 1.264009987502e-2 7.842475907458e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.218391979809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.690022750957e0 1.464966401462e-1 1.410203116877e0 1.900556956392e0 1.316136657988e0 -4.675154532783e-2 -2.055156182594e-1 -3.460390230581e-2 6.941196164386e-3 1.186422866788e-2 3.522801199487e-3 1.242395917062e-2 7.094738139663e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.224846700976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.706149965419e0 1.389951241894e-1 1.286284092440e0 1.917800294394e0 1.433734378059e0 -3.833972508434e-2 -2.120667529834e-1 -4.786864037202e-2 6.794264776767e-3 1.158825649363e-2 2.878840433695e-3 1.206991979164e-2 6.826683417073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.926462776572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.336780490242e0 3.429281712555e-1 1.036917414218e0 1.807435037543e0 9.517008755543e-1 1.871118851263e-1 -5.816611662582e-2 2.192775851043e-1 2.842511729823e-2 1.385531838414e-2 1.504490871215e-2 1.597281822540e-2 2.917927153362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.866286823555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.286171495511e0 3.821205374207e-1 1.060476107515e0 1.779041494245e0 8.052058213722e-1 1.704401875800e-1 -2.730477411908e-2 3.003719532494e-1 3.166225517668e-2 1.517912755794e-2 1.608345995771e-2 1.683578073124e-2 3.000337735733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.876989184305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.282824267226e0 3.764322663161e-1 1.030192533295e0 1.758103633231e0 8.761827493003e-1 2.203750426884e-1 -2.877756945631e-2 2.525358833763e-1 2.971044583721e-2 1.392572210543e-2 1.618036802891e-2 1.748171052663e-2 3.182213183070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.865423498386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.309227595698e0 3.712183848775e-1 1.041483595004e0 1.810920679975e0 7.773773400402e-1 1.807142301454e-1 -3.630365959081e-2 3.001711350232e-1 3.142919123127e-2 1.505696025139e-2 1.618981289351e-2 1.728077227264e-2 3.065746056542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.860030864650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.296932781763e0 3.767088787771e-1 1.030310868198e0 1.792058141267e0 7.901992209279e-1 1.804408502756e-1 -2.944825832493e-2 3.110072260759e-1 3.250378879766e-2 1.520989189747e-2 1.595928131453e-2 1.751390897179e-2 3.063428470998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.023163906010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.425684341673e0 2.840746295595e-1 1.149996102654e0 1.786736854356e0 1.107597972684e0 1.327016294160e-1 -1.048564724668e-1 1.558742824917e-1 2.282265646062e-2 1.447485853017e-2 1.315793997990e-2 1.263061575700e-2 2.226849491583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.795631177475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.102608900685e0 4.534208632459e-1 1.218410465337e0 1.476042471953e0 8.721715831503e-1 1.916648257466e-1 3.506704779751e-2 3.566049211394e-1 1.895786160054e-2 1.252591581201e-2 1.863665122363e-2 1.266315861877e-2 2.685651116432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.888194987738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235755230214e0 3.888497644507e-1 1.186085759305e0 1.632477263931e0 9.319290901829e-1 1.551368150732e-1 -2.648240321753e-2 2.892826957695e-1 2.310525171957e-2 1.408259511768e-2 1.655247940440e-2 1.400134258002e-2 2.741910320825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.919476399307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.353771720168e0 3.438195184537e-1 1.104900177267e0 1.821210704670e0 8.517782897927e-1 1.451399304806e-1 -5.835591968819e-2 2.552845564655e-1 2.821781117141e-2 1.477364520852e-2 1.489563808237e-2 1.583926330172e-2 2.820106393407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956698013542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.400778505980e0 3.130232910895e-1 1.111008342328e0 1.858952687530e0 9.031970036147e-1 1.462465743244e-1 -8.080538387206e-2 2.072262024070e-1 2.574567919267e-2 1.519275894281e-2 1.481700130288e-2 1.494618189476e-2 2.636916880758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962536760751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.431383593685e0 2.986821995449e-1 1.068693334765e0 1.887777352366e0 9.203961622814e-1 1.467687925965e-1 -8.856694153386e-2 2.002813027095e-1 2.743632770274e-2 1.485495812501e-2 1.356495406910e-2 1.456667280569e-2 2.669805163424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947406563086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.336101148405e0 3.340130491081e-1 1.103304846686e0 1.727956107464e0 1.016654602601e0 1.653248252058e-1 -6.246815741314e-2 2.311321145326e-1 2.601851120428e-2 1.616824230688e-2 1.475344063076e-2 1.335376259624e-2 2.509406975821e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.432194899813e-1" y3="-1.369480586901e-1" z3="-3.966176741088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.284585669661e0" y3="4.264204857776e-1" z3="-4.745489682027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.020347567568e-1" y3="2.015630863785e0" z3="1.269736497111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829469369862e-2" y3="2.832681270514e0" z3="8.732451610496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.578206626521e0" y3="-2.145598506833e-1" z3="1.329948064496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.025107799795e0" y3="6.569388029903e-1" z3="1.495958105009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226601051377e0" y3="2.182381965865e0" z3="9.793441608227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481717424989e0" y3="3.046186602493e0" z3="5.542786471752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991489383396e0" y3="-8.229261710788e-2" z3="-1.267867972077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.891305989184e0" y3="5.933714478292e-1" z3="8.138334680424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678299636191e0" y3="2.064962962046e0" z3="2.377861444711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.765180380468e0" y3="3.042854510777e0" z3="1.111327215215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.263928966479e0" y3="-1.057130040423e-1" z3="-2.589844604078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.106307086183e0" y3="4.839684921875e-1" z3="-5.196427765298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.346607011408e0" y3="1.953967742431e0" z3="1.489921924313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459244184047e0" y3="2.846479209187e0" z3="9.565896648253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.938826156391e0" y3="-2.149119544466e-1" z3="1.312830486645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.372158529814e0" y3="6.555955557976e-1" z3="1.287872814688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.572568137605e0" y3="2.172972951141e0" z3="7.902387115568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839887922694e0" y3="3.042021536774e0" z3="5.100010270198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238329769653e1" y3="-7.689452353229e-2" z3="-1.411529090413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.126099042096e1" y3="5.913514795141e-1" z3="9.467388074080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105108538171e1" y3="2.116727318570e0" z3="3.762763092668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217282215478e1" y3="2.878153033257e0" z3="1.039947322668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462433357998e1" y3="-1.208550902513e-1" z3="-4.123990024757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350491931044e1" y3="5.811367473520e-1" z3="-3.917854752374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353277603532e1" y3="1.895305027827e0" z3="1.339102266553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478806212515e1" y3="2.855080796488e0" z3="8.447096772078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.743377980130e1" y3="-1.630901631478e-1" z3="1.411796296209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571288039520e1" y3="7.746472571406e-1" z3="1.349470327487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593294527517e1" y3="2.200863042154e0" z3="8.568929501164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719421504120e1" y3="3.032122300385e0" z3="5.227661002984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.974809697737e1" y3="-8.540969170546e-2" z3="-1.221019140675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.866281747587e1" y3="5.881258030411e-1" z3="9.646084823992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838355640591e1" y3="2.009685951996e0" z3="1.315424059085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947837698941e1" y3="3.168959679978e0" z3="1.084466635401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294430537574e-1" y3="4.366642695683e0" z3="4.160477692954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232133948656e0" y3="5.079373490363e0" z3="4.104071598486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.134037255843e0" y3="6.378977570939e0" z3="-1.294051951030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.067289316600e-3" y3="6.992649287764e0" z3="-2.620032808542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.431700841240e0" y3="4.311926798918e0" z3="-7.633030142686e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268740188599e0" y3="4.989715496457e0" z3="-6.465949550860e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.145470788125e0" y3="6.323393275810e0" z3="-8.587459945766e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.261227445854e0" y3="6.948759143981e0" z3="7.908503202725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.754086486902e0" y3="4.425608918057e0" z3="9.010269126998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.575803371019e0" y3="4.918772786049e0" z3="-2.767632388111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.649379998659e0" y3="6.193190203965e0" z3="8.554857561462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.096346198540e0" y3="6.952687203823e0" z3="9.685873364804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.517596455055e0" y3="4.381864440647e0" z3="5.146670376325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126627655647e0" y3="5.085368117646e0" z3="4.544332755725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.240203891725e0" y3="6.377478639392e0" z3="-1.447726147186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373264463808e0" y3="6.996757182630e0" z3="-2.837628772832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.802843815262e0" y3="4.313582246947e0" z3="-8.076903582925e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643570625772e0" y3="4.987588440207e0" z3="-1.184624060998e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.491647840656e0" y3="6.313491281591e0" z3="-2.126403745060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.645858510300e0" y3="6.913360515613e0" z3="9.948057353758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212995607744e1" y3="4.403550652895e0" z3="7.571156676822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.095059829090e1" y3="4.906305301289e0" z3="-2.023059023928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109325627481e1" y3="6.192509228395e0" z3="8.029571205151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242362161334e1" y3="6.961151255431e0" z3="5.806164203976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.490435903518e1" y3="4.403478887785e0" z3="7.006473723413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349116290008e1" y3="5.125706814271e0" z3="6.238173142965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359422418051e1" y3="6.423658098447e0" z3="-1.173344808093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474500663320e1" y3="7.001504323225e0" z3="-1.305940167292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717303400778e1" y3="4.289253443392e0" z3="-7.068754836108e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603767048018e1" y3="4.986747382506e0" z3="-1.249759487931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.583780879602e1" y3="6.273268745872e0" z3="-5.079994650109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.695682860979e1" y3="7.130208333452e0" z3="1.521294756376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947304567993e1" y3="4.428488472716e0" z3="9.947405649456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828854681224e1" y3="4.871757598715e0" z3="-5.301730498156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860180077791e1" y3="6.231418302139e0" z3="1.438696490776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.987150377255e1" y3="7.010105321044e0" z3="1.126281849808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.226214833642e-2" y3="8.260216166147e0" z3="9.344397355616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.287980152794e0" y3="9.221016566061e0" z3="5.876637732051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.409593373290e0" y3="1.073813142089e1" z3="6.074395930312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.887810779286e-2" y3="1.153837778786e1" z3="8.984355794141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460832250678e0" y3="8.499234622972e0" z3="4.020933134024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241828397712e0" y3="9.143886059299e0" z3="1.041663372192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357541979899e0" y3="1.081355626413e1" z3="1.221638524523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584398178288e0" y3="1.132522330506e1" z3="-5.740782811460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938231721383e0" y3="8.521745884681e0" z3="5.835702496026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676821806552e0" y3="9.459106764127e0" z3="7.649780737458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692843728337e0" y3="1.070207989543e1" z3="-2.073717781098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.814985546150e0" y3="1.139992099901e1" z3="-2.216735869210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407785391746e0" y3="8.264668514300e0" z3="9.560956698177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096052241292e0" y3="9.203487045333e0" z3="9.184465202328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.958186409245e0" y3="1.082170540444e1" z3="1.019464462312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415481628500e0" y3="1.153421240684e1" z3="7.662838586446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.766417373702e0" y3="8.528839663735e0" z3="8.910903412911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630859568668e0" y3="9.250508384561e0" z3="4.446694549933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.741145646603e0" y3="1.076890798905e1" z3="5.138691523378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.900592681190e0" y3="1.130023369589e1" z3="-1.722833701778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228903524351e1" y3="8.504031288952e0" z3="3.586048722332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108890261559e1" y3="9.465695349937e0" z3="8.763615991425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104903629246e1" y3="1.071607944135e1" z3="-2.801607248041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211799096638e1" y3="1.142808036336e1" z3="-3.973550881514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478799448880e1" y3="8.247154688836e0" z3="9.086024747350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352531927337e1" y3="9.101475403634e0" z3="9.003793933387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337461667384e1" y3="1.084813384898e1" z3="1.322499974534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481394924028e1" y3="1.155604931747e1" z3="9.982071629483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715319409343e1" y3="8.597797454320e0" z3="1.141605175829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594597526180e1" y3="9.234502295078e0" z3="2.630089911794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.611492234890e1" y3="1.074342957721e1" z3="4.625511393802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727257666226e1" y3="1.129390516975e1" z3="-2.502783752774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967210249715e1" y3="8.513928172798e0" z3="4.677258666605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843490691803e1" y3="9.407459107476e0" z3="5.721933034842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843744725470e1" y3="1.069037922367e1" z3="-1.120348320335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957939314375e1" y3="1.138681994875e1" z3="-1.223853238977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.620402000254e-2" y3="1.282409883548e1" z3="-3.343335731621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247735720217e0" y3="1.344598973100e1" z3="-8.882358486658e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285988734723e0" y3="1.474335214206e1" z3="1.410831781980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.102450713333e-1" y3="1.558358592695e1" z3="1.207823623826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.437148630700e0" y3="1.264401533649e1" z3="1.278190804622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.128337526220e0" y3="1.337291156665e1" z3="1.498453759035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200614554305e0" y3="1.488145406841e1" z3="1.022492770607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.465510240731e0" y3="1.576828753083e1" z3="1.783124591306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.980513512119e0" y3="1.273029086953e1" z3="-1.809053164760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.826028152197e0" y3="1.336972073297e1" z3="1.490334570916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.738023442144e0" y3="1.489516291293e1" z3="1.780153495300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953401515585e0" y3="1.560329322476e1" z3="8.193726626416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.292029172508e0" y3="1.282967068681e1" z3="-2.063320237123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130487004957e0" y3="1.345112418007e1" z3="-2.519523987226e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143541801453e0" y3="1.476486121085e1" z3="6.530417281496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.342406141826e0" y3="1.555086622883e1" z3="1.494896300385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.795089844226e0" y3="1.262717263148e1" z3="1.504627889474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.504509237274e0" y3="1.339557293009e1" z3="1.075459993677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.557868555116e0" y3="1.488021465433e1" z3="1.474567773825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796072806549e0" y3="1.575099081814e1" z3="1.596983291353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235304144366e1" y3="1.273569438492e1" z3="-2.523012035491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.116883301943e1" y3="1.334329981820e1" z3="1.589419889334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105848793264e1" y3="1.490703541245e1" z3="1.699664773407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233150987384e1" y3="1.554888388380e1" z3="1.385330529113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465348636194e1" y3="1.283751052660e1" z3="-5.319807945425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349323276165e1" y3="1.344865886272e1" z3="-3.305428972447e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351897356507e1" y3="1.476458998738e1" z3="8.031716662694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470188661482e1" y3="1.561601247844e1" z3="7.106736675252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720284098409e1" y3="1.264096267282e1" z3="1.446239957586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587787895954e1" y3="1.339179853305e1" z3="1.399924337694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590428415323e1" y3="1.491581951935e1" z3="1.805554642051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720015128609e1" y3="1.576171621472e1" z3="1.559352784885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971747838842e1" y3="1.271593797384e1" z3="-2.471429364850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.855841044244e1" y3="1.337872244472e1" z3="1.488617477553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851997888453e1" y3="1.492164278730e1" z3="1.729742947758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969627051402e1" y3="1.563438412911e1" z3="5.703622055819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.182802217479e-3" y3="1.710281433869e1" z3="2.097957805632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.303222927569e0" y3="1.785299636184e1" z3="2.000992540805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240858733344e0" y3="1.920639420005e1" z3="-8.087220600777e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355686160374e-2" y3="1.983546788438e1" z3="-2.107042330767e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444566021795e0" y3="1.710318229234e1" z3="-4.821520221752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.304969956624e0" y3="1.778655944048e1" z3="-5.258827230614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187529684736e0" y3="1.913147574993e1" z3="-5.466108918400e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448435738623e0" y3="1.969352821400e1" z3="-2.442931470911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.768399642025e0" y3="1.705588007158e1" z3="1.949151344100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.612490646849e0" y3="1.777850083972e1" z3="-2.198522120192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709523548810e0" y3="1.914647514571e1" z3="-4.376044953407e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888652906588e0" y3="1.984443769495e1" z3="-2.456278401917e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466411227842e0" y3="1.700450225029e1" z3="1.865111318315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.080636105349e0" y3="1.781814113688e1" z3="2.580930093832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151762725144e0" y3="1.928042218600e1" z3="-5.715367432005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377403425947e0" y3="1.983589389922e1" z3="-9.233130820782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822822114459e0" y3="1.710293303067e1" z3="-4.173224419137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.678673633487e0" y3="1.779977377082e1" z3="-5.025352800034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565143817295e0" y3="1.913374351806e1" z3="-9.474341045051e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808870557229e0" y3="1.968895154992e1" z3="-1.965423820888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218976459375e1" y3="1.701902814524e1" z3="1.910304206675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.097259208163e1" y3="1.779867082893e1" z3="-4.845978657135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107808343610e1" y3="1.913698642027e1" z3="-6.877057643877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226661186787e1" y3="1.984052691429e1" z3="-6.813185987770e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.487948407239e1" y3="1.706546201791e1" z3="1.761659372140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359251774056e1" y3="1.781633904807e1" z3="2.205352288041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350459937275e1" y3="1.924897017199e1" z3="-4.289015919970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475511896271e1" y3="1.982574972245e1" z3="-7.189665902899e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719546569965e1" y3="1.710524867594e1" z3="-4.229745680303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602975160127e1" y3="1.777256752048e1" z3="-1.194668770266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592652892647e1" y3="1.914129667008e1" z3="-7.660852451992e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715750153336e1" y3="1.963650106073e1" z3="-4.277272763691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956365373078e1" y3="1.707149615574e1" z3="9.375887655547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839772754688e1" y3="1.775876277524e1" z3="9.079345132807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845477735670e1" y3="1.914225664567e1" z3="1.521997118952e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962788669316e1" y3="1.983414909401e1" z3="-7.093428876934e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.636103880187e-1" y3="1.636207566869e1" z3="-1.344066718214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.261972480737e0" y3="1.663711719635e1" z3="-1.250546421063e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.329217287879e1" y3="1.660113551885e1" z3="-1.267007314123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.404742893243e0" y3="1.427390094808e1" z3="-1.067994003245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.961272446705e0" y3="1.424065286265e1" z3="-1.088073730682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.713916755351e1" y3="1.420310032475e1" z3="-1.076890606684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.835774713155e-1" y3="9.895293059901e0" z3="-5.314849563599e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.255469928430e0" y3="9.794780674073e0" z3="-5.198449990036e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.453121635992e1" y3="9.911591431778e0" z3="-5.056188609250e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.712598477111e0" y3="7.850405129490e0" z3="-5.091854810120e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096143140658e1" y3="7.904335522795e0" z3="-4.943287062149e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.824096674167e1" y3="7.583967965560e0" z3="-6.337941860153e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.437675055142e0" y3="3.151997579643e0" z3="-5.739880972432e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.010025410445e0" y3="3.229355730011e0" z3="-5.939010135093e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354188605824e1" y3="3.379279386442e0" z3="-5.570385905433e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.323227923679e0" y3="1.357740395781e0" z3="-5.863287573336e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.721563485540e0" y3="1.344193716835e0" z3="-5.754552785088e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.697756297091e1" y3="1.197717937970e0" z3="-5.985402083543e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1432,-.1369,-.0397;-1.2846,.4264,-.0475;-.902,2.0156,.127;.0983,2.8327,.0873;2.5782,-.2146,.133;1.0251,.6569,.1496;1.2266,2.1824,.0979;2.4817,3.0462,.0554;4.9915,-.0823,-.0127;3.8913,.5934,.0814;3.6783,2.065,.0238;4.7652,3.0429,.1111;7.2639,-.1057,-.0259;6.1063,.484,-.052;6.3466,1.954,.149;7.4592,2.8465,.0957;9.9388,-.2149,.1313;8.3722,.6556,.1288;8.5726,2.173,.079;9.8399,3.042,.051;12.3833,-.0769,-.0141;11.261,.5914,.0947;11.0511,2.1167,.0376;12.1728,2.8782,.104;14.6243,-.1209,-.0412;13.5049,.5811,-.0392;13.5328,1.8953,.1339;14.7881,2.8551,.0845;17.4338,-.1631,.1412;15.7129,.7746,.1349;15.9329,2.2009,.0857;17.1942,3.0321,.0523;19.7481,-.0854,-.0122;18.6628,.5881,.0965;18.3836,2.0097,.0132;19.4784,3.169,.1084;.1294,4.3666,.0416;-1.2321,5.0794,.041;-1.134,6.379,-.0129;.0041,6.9926,-.0262;2.4317,4.3119,-.0076;1.2687,4.9897,-.0006;1.1455,6.3234,-.0086;2.2612,6.9488,.0791;4.7541,4.4256,.0901;3.5758,4.9188,-.0277;3.6494,6.1932,.0855;5.0963,6.9527,.0969;7.5176,4.3819,.0515;6.1266,5.0854,.0454;6.2402,6.3775,-.0145;7.3733,6.9968,-.0284;9.8028,4.3136,-.0081;8.6436,4.9876,-.0012;8.4916,6.3135,-.0213;9.6459,6.9134,.0995;12.13,4.4036,.0757;10.9506,4.9063,-.0202;11.0933,6.1925,.0803;12.4236,6.9612,.0581;14.9044,4.4035,.0701;13.4912,5.1257,.0624;13.5942,6.4237,-.0117;14.745,7.0015,-.0131;17.173,4.2893,-.0071;16.0377,4.9867,-.0125;15.8378,6.2733,-.0508;16.9568,7.1302,.1521;19.473,4.4285,.0995;18.2885,4.8718,-.053;18.6018,6.2314,.1439;19.8715,7.0101,.1126;-.0623,8.2602,.0934;-1.288,9.221,.0588;-1.4096,10.7381,.0607;-.0589,11.5384,.0898;2.4608,8.4992,.0402;1.2418,9.1439,.1042;1.3575,10.8136,.1222;2.5844,11.3252,-.0574;4.9382,8.5217,.0584;3.6768,9.4591,.0765;3.6928,10.7021,-.0207;4.815,11.3999,-.0222;7.4078,8.2647,.0956;6.0961,9.2035,.0918;5.9582,10.8217,.1019;7.4155,11.5342,.0766;9.7664,8.5288,.0891;8.6309,9.2505,.0445;8.7411,10.7689,.0514;9.9006,11.3002,-.0172;12.289,8.504,.0359;11.0889,9.4657,.0876;11.049,10.7161,-.028;12.118,11.4281,-.0397;14.788,8.2472,.0909;13.5253,9.1015,.09;13.3746,10.8481,.1322;14.8139,11.556,.0998;17.1532,8.5978,.1142;15.946,9.2345,.0263;16.1149,10.7434,.0463;17.2726,11.2939,-.025;19.6721,8.5139,.0468;18.4349,9.4075,.0572;18.4374,10.6904,-.0112;19.5794,11.3868,-.0122;-.0862,12.8241,-.0334;-1.2477,13.446,-.0089;-1.286,14.7434,.1411;-.1102,15.5836,.1208;2.4371,12.644,.1278;1.1283,13.3729,.1498;1.2006,14.8815,.1022;2.4655,15.7683,.1783;4.9805,12.7303,-.0181;3.826,13.3697,.149;3.738,14.8952,.178;4.9534,15.6033,.0819;7.292,12.8297,-.0206;6.1305,13.4511,-.0025;6.1435,14.7649,.0653;7.3424,15.5509,.1495;9.7951,12.6272,.1505;8.5045,13.3956,.1075;8.5579,14.8802,.1475;9.7961,15.751,.1597;12.353,12.7357,-.0252;11.1688,13.3433,.1589;11.0585,14.907,.17;12.3315,15.5489,.1385;14.6535,12.8375,-.0532;13.4932,13.4487,-.0033;13.519,14.7646,.0803;14.7019,15.616,.0711;17.2028,12.641,.1446;15.8779,13.3918,.14;15.9043,14.9158,.1806;17.2002,15.7617,.1559;19.7175,12.7159,-.0247;18.5584,13.3787,.1489;18.52,14.9216,.173;19.6963,15.6344,.057;.0082,17.1028,.2098;-1.3032,17.853,.2001;-1.2409,19.2064,-.0081;.0136,19.8355,-.0021;2.4446,17.1032,-.0482;1.305,17.7866,-.0526;1.1875,19.1315,-.0055;2.4484,19.6935,-.0244;4.7684,17.0559,.1949;3.6125,17.7785,-.022;3.7095,19.1465,-.0044;4.8887,19.8444,-.0025;7.4664,17.0045,.1865;6.0806,17.8181,.2581;6.1518,19.2804,-.0572;7.3774,19.8359,-.0092;9.8228,17.1029,-.0417;8.6787,17.7998,-.0503;8.5651,19.1337,-.0095;9.8089,19.689,-.0197;12.1898,17.019,.191;10.9726,17.7987,-.0485;11.0781,19.137,-.0069;12.2666,19.8405,-.0068;14.8795,17.0655,.1762;13.5925,17.8163,.2205;13.5046,19.249,-.0429;14.7551,19.8257,-.0072;17.1955,17.1052,-.0423;16.0298,17.7726,-.0119;15.9265,19.1413,-.0077;17.1575,19.6365,-.0428;19.5637,17.0715,.0938;18.3977,17.7588,.0091;18.4548,19.1423,.0015;19.6279,19.8341,-.0071;-.7636,16.3621,-1.3441;6.262,16.6371,-1.2505;13.2922,16.6011,-1.267;2.4047,14.2739,-1.068;9.9613,14.2407,-1.0881;17.1392,14.2031,-1.0769;.1836,9.8953,-.5315;7.2555,9.7948,-.5198;14.5312,9.9116,-.5056;3.7126,7.8504,-.5092;10.9614,7.9043,-.4943;18.241,7.584,-.6338;-1.4377,3.152,-.574;6.01,3.2294,-.5939;13.5419,3.3793,-.557;2.3232,1.3577,-.5863;9.7216,1.3442,-.5755;16.9776,1.1977,-.5985;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="14">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.432194899813e-1" y3="-1.369480586901e-1" z3="-3.966176741088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.284585669661e0" y3="4.264204857776e-1" z3="-4.745489682027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.020347567568e-1" y3="2.015630863785e0" z3="1.269736497111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829469369862e-2" y3="2.832681270514e0" z3="8.732451610496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.578206626521e0" y3="-2.145598506833e-1" z3="1.329948064496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.025107799795e0" y3="6.569388029903e-1" z3="1.495958105009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226601051377e0" y3="2.182381965865e0" z3="9.793441608227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481717424989e0" y3="3.046186602493e0" z3="5.542786471752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991489383396e0" y3="-8.229261710788e-2" z3="-1.267867972077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.891305989184e0" y3="5.933714478292e-1" z3="8.138334680424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678299636191e0" y3="2.064962962046e0" z3="2.377861444711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.765180380468e0" y3="3.042854510777e0" z3="1.111327215215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.263928966479e0" y3="-1.057130040423e-1" z3="-2.589844604078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.106307086183e0" y3="4.839684921875e-1" z3="-5.196427765298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.346607011408e0" y3="1.953967742431e0" z3="1.489921924313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459244184047e0" y3="2.846479209187e0" z3="9.565896648253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.938826156391e0" y3="-2.149119544466e-1" z3="1.312830486645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.372158529814e0" y3="6.555955557976e-1" z3="1.287872814688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.572568137605e0" y3="2.172972951141e0" z3="7.902387115568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839887922694e0" y3="3.042021536774e0" z3="5.100010270198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238329769653e1" y3="-7.689452353229e-2" z3="-1.411529090413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.126099042096e1" y3="5.913514795141e-1" z3="9.467388074080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105108538171e1" y3="2.116727318570e0" z3="3.762763092668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217282215478e1" y3="2.878153033257e0" z3="1.039947322668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462433357998e1" y3="-1.208550902513e-1" z3="-4.123990024757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350491931044e1" y3="5.811367473520e-1" z3="-3.917854752374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353277603532e1" y3="1.895305027827e0" z3="1.339102266553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478806212515e1" y3="2.855080796488e0" z3="8.447096772078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.743377980130e1" y3="-1.630901631478e-1" z3="1.411796296209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571288039520e1" y3="7.746472571406e-1" z3="1.349470327487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593294527517e1" y3="2.200863042154e0" z3="8.568929501164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719421504120e1" y3="3.032122300385e0" z3="5.227661002984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.974809697737e1" y3="-8.540969170546e-2" z3="-1.221019140675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.866281747587e1" y3="5.881258030411e-1" z3="9.646084823992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838355640591e1" y3="2.009685951996e0" z3="1.315424059085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947837698941e1" y3="3.168959679978e0" z3="1.084466635401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294430537574e-1" y3="4.366642695683e0" z3="4.160477692954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232133948656e0" y3="5.079373490363e0" z3="4.104071598486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.134037255843e0" y3="6.378977570939e0" z3="-1.294051951030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.067289316600e-3" y3="6.992649287764e0" z3="-2.620032808542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.431700841240e0" y3="4.311926798918e0" z3="-7.633030142686e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268740188599e0" y3="4.989715496457e0" z3="-6.465949550860e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.145470788125e0" y3="6.323393275810e0" z3="-8.587459945766e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.261227445854e0" y3="6.948759143981e0" z3="7.908503202725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.754086486902e0" y3="4.425608918057e0" z3="9.010269126998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.575803371019e0" y3="4.918772786049e0" z3="-2.767632388111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.649379998659e0" y3="6.193190203965e0" z3="8.554857561462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.096346198540e0" y3="6.952687203823e0" z3="9.685873364804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.517596455055e0" y3="4.381864440647e0" z3="5.146670376325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126627655647e0" y3="5.085368117646e0" z3="4.544332755725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.240203891725e0" y3="6.377478639392e0" z3="-1.447726147186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373264463808e0" y3="6.996757182630e0" z3="-2.837628772832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.802843815262e0" y3="4.313582246947e0" z3="-8.076903582925e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643570625772e0" y3="4.987588440207e0" z3="-1.184624060998e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.491647840656e0" y3="6.313491281591e0" z3="-2.126403745060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.645858510300e0" y3="6.913360515613e0" z3="9.948057353758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212995607744e1" y3="4.403550652895e0" z3="7.571156676822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.095059829090e1" y3="4.906305301289e0" z3="-2.023059023928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109325627481e1" y3="6.192509228395e0" z3="8.029571205151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242362161334e1" y3="6.961151255431e0" z3="5.806164203976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.490435903518e1" y3="4.403478887785e0" z3="7.006473723413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349116290008e1" y3="5.125706814271e0" z3="6.238173142965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359422418051e1" y3="6.423658098447e0" z3="-1.173344808093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474500663320e1" y3="7.001504323225e0" z3="-1.305940167292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717303400778e1" y3="4.289253443392e0" z3="-7.068754836108e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603767048018e1" y3="4.986747382506e0" z3="-1.249759487931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.583780879602e1" y3="6.273268745872e0" z3="-5.079994650109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.695682860979e1" y3="7.130208333452e0" z3="1.521294756376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.947304567993e1" y3="4.428488472716e0" z3="9.947405649456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828854681224e1" y3="4.871757598715e0" z3="-5.301730498156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860180077791e1" y3="6.231418302139e0" z3="1.438696490776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.987150377255e1" y3="7.010105321044e0" z3="1.126281849808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.226214833642e-2" y3="8.260216166147e0" z3="9.344397355616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.287980152794e0" y3="9.221016566061e0" z3="5.876637732051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.409593373290e0" y3="1.073813142089e1" z3="6.074395930312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.887810779286e-2" y3="1.153837778786e1" z3="8.984355794141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460832250678e0" y3="8.499234622972e0" z3="4.020933134024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241828397712e0" y3="9.143886059299e0" z3="1.041663372192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357541979899e0" y3="1.081355626413e1" z3="1.221638524523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584398178288e0" y3="1.132522330506e1" z3="-5.740782811460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938231721383e0" y3="8.521745884681e0" z3="5.835702496026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676821806552e0" y3="9.459106764127e0" z3="7.649780737458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692843728337e0" y3="1.070207989543e1" z3="-2.073717781098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.814985546150e0" y3="1.139992099901e1" z3="-2.216735869210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407785391746e0" y3="8.264668514300e0" z3="9.560956698177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096052241292e0" y3="9.203487045333e0" z3="9.184465202328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.958186409245e0" y3="1.082170540444e1" z3="1.019464462312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415481628500e0" y3="1.153421240684e1" z3="7.662838586446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.766417373702e0" y3="8.528839663735e0" z3="8.910903412911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630859568668e0" y3="9.250508384561e0" z3="4.446694549933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.741145646603e0" y3="1.076890798905e1" z3="5.138691523378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.900592681190e0" y3="1.130023369589e1" z3="-1.722833701778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228903524351e1" y3="8.504031288952e0" z3="3.586048722332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108890261559e1" y3="9.465695349937e0" z3="8.763615991425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104903629246e1" y3="1.071607944135e1" z3="-2.801607248041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211799096638e1" y3="1.142808036336e1" z3="-3.973550881514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478799448880e1" y3="8.247154688836e0" z3="9.086024747350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352531927337e1" y3="9.101475403634e0" z3="9.003793933387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337461667384e1" y3="1.084813384898e1" z3="1.322499974534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481394924028e1" y3="1.155604931747e1" z3="9.982071629483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715319409343e1" y3="8.597797454320e0" z3="1.141605175829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594597526180e1" y3="9.234502295078e0" z3="2.630089911794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.611492234890e1" y3="1.074342957721e1" z3="4.625511393802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727257666226e1" y3="1.129390516975e1" z3="-2.502783752774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967210249715e1" y3="8.513928172798e0" z3="4.677258666605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843490691803e1" y3="9.407459107476e0" z3="5.721933034842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843744725470e1" y3="1.069037922367e1" z3="-1.120348320335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957939314375e1" y3="1.138681994875e1" z3="-1.223853238977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.620402000254e-2" y3="1.282409883548e1" z3="-3.343335731621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247735720217e0" y3="1.344598973100e1" z3="-8.882358486658e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285988734723e0" y3="1.474335214206e1" z3="1.410831781980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.102450713333e-1" y3="1.558358592695e1" z3="1.207823623826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.437148630700e0" y3="1.264401533649e1" z3="1.278190804622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.128337526220e0" y3="1.337291156665e1" z3="1.498453759035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200614554305e0" y3="1.488145406841e1" z3="1.022492770607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.465510240731e0" y3="1.576828753083e1" z3="1.783124591306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.980513512119e0" y3="1.273029086953e1" z3="-1.809053164760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.826028152197e0" y3="1.336972073297e1" z3="1.490334570916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.738023442144e0" y3="1.489516291293e1" z3="1.780153495300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953401515585e0" y3="1.560329322476e1" z3="8.193726626416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.292029172508e0" y3="1.282967068681e1" z3="-2.063320237123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130487004957e0" y3="1.345112418007e1" z3="-2.519523987226e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143541801453e0" y3="1.476486121085e1" z3="6.530417281496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.342406141826e0" y3="1.555086622883e1" z3="1.494896300385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.795089844226e0" y3="1.262717263148e1" z3="1.504627889474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.504509237274e0" y3="1.339557293009e1" z3="1.075459993677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.557868555116e0" y3="1.488021465433e1" z3="1.474567773825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796072806549e0" y3="1.575099081814e1" z3="1.596983291353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235304144366e1" y3="1.273569438492e1" z3="-2.523012035491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.116883301943e1" y3="1.334329981820e1" z3="1.589419889334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105848793264e1" y3="1.490703541245e1" z3="1.699664773407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233150987384e1" y3="1.554888388380e1" z3="1.385330529113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465348636194e1" y3="1.283751052660e1" z3="-5.319807945425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349323276165e1" y3="1.344865886272e1" z3="-3.305428972447e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351897356507e1" y3="1.476458998738e1" z3="8.031716662694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470188661482e1" y3="1.561601247844e1" z3="7.106736675252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720284098409e1" y3="1.264096267282e1" z3="1.446239957586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587787895954e1" y3="1.339179853305e1" z3="1.399924337694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590428415323e1" y3="1.491581951935e1" z3="1.805554642051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720015128609e1" y3="1.576171621472e1" z3="1.559352784885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971747838842e1" y3="1.271593797384e1" z3="-2.471429364850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.855841044244e1" y3="1.337872244472e1" z3="1.488617477553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851997888453e1" y3="1.492164278730e1" z3="1.729742947758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969627051402e1" y3="1.563438412911e1" z3="5.703622055819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.182802217479e-3" y3="1.710281433869e1" z3="2.097957805632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.303222927569e0" y3="1.785299636184e1" z3="2.000992540805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240858733344e0" y3="1.920639420005e1" z3="-8.087220600777e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355686160374e-2" y3="1.983546788438e1" z3="-2.107042330767e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444566021795e0" y3="1.710318229234e1" z3="-4.821520221752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.304969956624e0" y3="1.778655944048e1" z3="-5.258827230614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187529684736e0" y3="1.913147574993e1" z3="-5.466108918400e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448435738623e0" y3="1.969352821400e1" z3="-2.442931470911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.768399642025e0" y3="1.705588007158e1" z3="1.949151344100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.612490646849e0" y3="1.777850083972e1" z3="-2.198522120192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709523548810e0" y3="1.914647514571e1" z3="-4.376044953407e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888652906588e0" y3="1.984443769495e1" z3="-2.456278401917e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.466411227842e0" y3="1.700450225029e1" z3="1.865111318315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.080636105349e0" y3="1.781814113688e1" z3="2.580930093832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151762725144e0" y3="1.928042218600e1" z3="-5.715367432005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377403425947e0" y3="1.983589389922e1" z3="-9.233130820782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822822114459e0" y3="1.710293303067e1" z3="-4.173224419137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.678673633487e0" y3="1.779977377082e1" z3="-5.025352800034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565143817295e0" y3="1.913374351806e1" z3="-9.474341045051e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808870557229e0" y3="1.968895154992e1" z3="-1.965423820888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218976459375e1" y3="1.701902814524e1" z3="1.910304206675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.097259208163e1" y3="1.779867082893e1" z3="-4.845978657135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107808343610e1" y3="1.913698642027e1" z3="-6.877057643877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226661186787e1" y3="1.984052691429e1" z3="-6.813185987770e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.487948407239e1" y3="1.706546201791e1" z3="1.761659372140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359251774056e1" y3="1.781633904807e1" z3="2.205352288041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350459937275e1" y3="1.924897017199e1" z3="-4.289015919970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475511896271e1" y3="1.982574972245e1" z3="-7.189665902899e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719546569965e1" y3="1.710524867594e1" z3="-4.229745680303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602975160127e1" y3="1.777256752048e1" z3="-1.194668770266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592652892647e1" y3="1.914129667008e1" z3="-7.660852451992e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715750153336e1" y3="1.963650106073e1" z3="-4.277272763691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956365373078e1" y3="1.707149615574e1" z3="9.375887655547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839772754688e1" y3="1.775876277524e1" z3="9.079345132807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845477735670e1" y3="1.914225664567e1" z3="1.521997118952e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962788669316e1" y3="1.983414909401e1" z3="-7.093428876934e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.636103880187e-1" y3="1.636207566869e1" z3="-1.344066718214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.261972480737e0" y3="1.663711719635e1" z3="-1.250546421063e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.329217287879e1" y3="1.660113551885e1" z3="-1.267007314123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.404742893243e0" y3="1.427390094808e1" z3="-1.067994003245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.961272446705e0" y3="1.424065286265e1" z3="-1.088073730682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.713916755351e1" y3="1.420310032475e1" z3="-1.076890606684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.835774713155e-1" y3="9.895293059901e0" z3="-5.314849563599e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.255469928430e0" y3="9.794780674073e0" z3="-5.198449990036e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.453121635992e1" y3="9.911591431778e0" z3="-5.056188609250e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.712598477111e0" y3="7.850405129490e0" z3="-5.091854810120e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.096143140658e1" y3="7.904335522795e0" z3="-4.943287062149e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.824096674167e1" y3="7.583967965560e0" z3="-6.337941860153e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.437675055142e0" y3="3.151997579643e0" z3="-5.739880972432e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="6.010025410445e0" y3="3.229355730011e0" z3="-5.939010135093e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354188605824e1" y3="3.379279386442e0" z3="-5.570385905433e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.323227923679e0" y3="1.357740395781e0" z3="-5.863287573336e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.721563485540e0" y3="1.344193716835e0" z3="-5.754552785088e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.697756297091e1" y3="1.197717937970e0" z3="-5.985402083543e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1432,-.1369,-.0397;-1.2846,.4264,-.0475;-.902,2.0156,.127;.0983,2.8327,.0873;2.5782,-.2146,.133;1.0251,.6569,.1496;1.2266,2.1824,.0979;2.4817,3.0462,.0554;4.9915,-.0823,-.0127;3.8913,.5934,.0814;3.6783,2.065,.0238;4.7652,3.0429,.1111;7.2639,-.1057,-.0259;6.1063,.484,-.052;6.3466,1.954,.149;7.4592,2.8465,.0957;9.9388,-.2149,.1313;8.3722,.6556,.1288;8.5726,2.173,.079;9.8399,3.042,.051;12.3833,-.0769,-.0141;11.261,.5914,.0947;11.0511,2.1167,.0376;12.1728,2.8782,.104;14.6243,-.1209,-.0412;13.5049,.5811,-.0392;13.5328,1.8953,.1339;14.7881,2.8551,.0845;17.4338,-.1631,.1412;15.7129,.7746,.1349;15.9329,2.2009,.0857;17.1942,3.0321,.0523;19.7481,-.0854,-.0122;18.6628,.5881,.0965;18.3836,2.0097,.0132;19.4784,3.169,.1084;.1294,4.3666,.0416;-1.2321,5.0794,.041;-1.134,6.379,-.0129;.0041,6.9926,-.0262;2.4317,4.3119,-.0076;1.2687,4.9897,-.0006;1.1455,6.3234,-.0086;2.2612,6.9488,.0791;4.7541,4.4256,.0901;3.5758,4.9188,-.0277;3.6494,6.1932,.0855;5.0963,6.9527,.0969;7.5176,4.3819,.0515;6.1266,5.0854,.0454;6.2402,6.3775,-.0145;7.3733,6.9968,-.0284;9.8028,4.3136,-.0081;8.6436,4.9876,-.0012;8.4916,6.3135,-.0213;9.6459,6.9134,.0995;12.13,4.4036,.0757;10.9506,4.9063,-.0202;11.0933,6.1925,.0803;12.4236,6.9612,.0581;14.9044,4.4035,.0701;13.4912,5.1257,.0624;13.5942,6.4237,-.0117;14.745,7.0015,-.0131;17.173,4.2893,-.0071;16.0377,4.9867,-.0125;15.8378,6.2733,-.0508;16.9568,7.1302,.1521;19.473,4.4285,.0995;18.2885,4.8718,-.053;18.6018,6.2314,.1439;19.8715,7.0101,.1126;-.0623,8.2602,.0934;-1.288,9.221,.0588;-1.4096,10.7381,.0607;-.0589,11.5384,.0898;2.4608,8.4992,.0402;1.2418,9.1439,.1042;1.3575,10.8136,.1222;2.5844,11.3252,-.0574;4.9382,8.5217,.0584;3.6768,9.4591,.0765;3.6928,10.7021,-.0207;4.815,11.3999,-.0222;7.4078,8.2647,.0956;6.0961,9.2035,.0918;5.9582,10.8217,.1019;7.4155,11.5342,.0766;9.7664,8.5288,.0891;8.6309,9.2505,.0445;8.7411,10.7689,.0514;9.9006,11.3002,-.0172;12.289,8.504,.0359;11.0889,9.4657,.0876;11.049,10.7161,-.028;12.118,11.4281,-.0397;14.788,8.2472,.0909;13.5253,9.1015,.09;13.3746,10.8481,.1322;14.8139,11.556,.0998;17.1532,8.5978,.1142;15.946,9.2345,.0263;16.1149,10.7434,.0463;17.2726,11.2939,-.025;19.6721,8.5139,.0468;18.4349,9.4075,.0572;18.4374,10.6904,-.0112;19.5794,11.3868,-.0122;-.0862,12.8241,-.0334;-1.2477,13.446,-.0089;-1.286,14.7434,.1411;-.1102,15.5836,.1208;2.4371,12.644,.1278;1.1283,13.3729,.1498;1.2006,14.8815,.1022;2.4655,15.7683,.1783;4.9805,12.7303,-.0181;3.826,13.3697,.149;3.738,14.8952,.178;4.9534,15.6033,.0819;7.292,12.8297,-.0206;6.1305,13.4511,-.0025;6.1435,14.7649,.0653;7.3424,15.5509,.1495;9.7951,12.6272,.1505;8.5045,13.3956,.1075;8.5579,14.8802,.1475;9.7961,15.751,.1597;12.353,12.7357,-.0252;11.1688,13.3433,.1589;11.0585,14.907,.17;12.3315,15.5489,.1385;14.6535,12.8375,-.0532;13.4932,13.4487,-.0033;13.519,14.7646,.0803;14.7019,15.616,.0711;17.2028,12.641,.1446;15.8779,13.3918,.14;15.9043,14.9158,.1806;17.2002,15.7617,.1559;19.7175,12.7159,-.0247;18.5584,13.3787,.1489;18.52,14.9216,.173;19.6963,15.6344,.057;.0082,17.1028,.2098;-1.3032,17.853,.2001;-1.2409,19.2064,-.0081;.0136,19.8355,-.0021;2.4446,17.1032,-.0482;1.305,17.7866,-.0526;1.1875,19.1315,-.0055;2.4484,19.6935,-.0244;4.7684,17.0559,.1949;3.6125,17.7785,-.022;3.7095,19.1465,-.0044;4.8887,19.8444,-.0025;7.4664,17.0045,.1865;6.0806,17.8181,.2581;6.1518,19.2804,-.0572;7.3774,19.8359,-.0092;9.8228,17.1029,-.0417;8.6787,17.7998,-.0503;8.5651,19.1337,-.0095;9.8089,19.689,-.0197;12.1898,17.019,.191;10.9726,17.7987,-.0485;11.0781,19.137,-.0069;12.2666,19.8405,-.0068;14.8795,17.0655,.1762;13.5925,17.8163,.2205;13.5046,19.249,-.0429;14.7551,19.8257,-.0072;17.1955,17.1052,-.0423;16.0298,17.7726,-.0119;15.9265,19.1413,-.0077;17.1575,19.6365,-.0428;19.5637,17.0715,.0938;18.3977,17.7588,.0091;18.4548,19.1423,.0015;19.6279,19.8341,-.0071;-.7636,16.3621,-1.3441;6.262,16.6371,-1.2505;13.2922,16.6011,-1.267;2.4047,14.2739,-1.068;9.9613,14.2407,-1.0881;17.1392,14.2031,-1.0769;.1836,9.8953,-.5315;7.2555,9.7948,-.5198;14.5312,9.9116,-.5056;3.7126,7.8504,-.5092;10.9614,7.9043,-.4943;18.241,7.584,-.6338;-1.4377,3.152,-.574;6.01,3.2294,-.5939;13.5419,3.3793,-.557;2.3232,1.3577,-.5863;9.7216,1.3442,-.5755;16.9776,1.1977,-.5985;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36636.6696065</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35551.9742883</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1078612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-86794.5150200</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-26230.1642336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40.5415724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36315.5343025</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35465.0792831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5223092</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35930.4767768</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35460.0404943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2812410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35697.7008394</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35470.4872999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3558874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35681.4411773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35488.5729006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3459828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35674.2717192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35499.5223542</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3824397</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35661.1610539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35513.0599494</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3373995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35648.2961570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35541.2616653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2649206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35645.5475154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35563.9430833</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2418867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35644.1262331</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35576.0409010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3263066</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35642.0285785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35580.5486028</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2477698</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35640.3920391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35600.2136064</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3229668</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35638.3758366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35617.2979386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2854326</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.3080134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35629.7300676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3219476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.1259832</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35630.8033515</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3020512</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8969767</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35633.7761913</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3019998</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.9265007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35633.9486542</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3078013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8713765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35635.4391065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3083962</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8611254</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.2317619</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3090832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8513810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.4387886</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3063915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8469694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.7745613</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3137488</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8382797</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0368864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3089866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8380085</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.2572945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3098481</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8428551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.1095013</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3100819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8460377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.3091173</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3092496</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8558173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.2278996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3087858</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8631044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.2197949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3084130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8643551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.1832833</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3090542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8681916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.1536338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3083342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8730512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.1172303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085931</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8773751</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0722741</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8763941</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0836403</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8800793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0482694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8805627</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0408224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085339</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8810489</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0349885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3086638</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8819024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0270775</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3084947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8821983</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0230225</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085979</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8824380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0193124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085855</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8827078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0162630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8826985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0157627</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3086020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8829155</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0135770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3085876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.8830380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35637.0120492</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3086092</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35636.883424</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.721219634368e0 2.164320128525e0 -4.567595867423e-1 1.015590094825e1 1.595071621133e1 -1.817450534942e-1 -6.766106355101e0 -3.966795033817e0 -2.182860718431e0 4.877842876568e0 5.728497498502e0 2.201240868531e0 -1.992954230854e0 3.325515990151e0 1.990226530226e0 4.211916190655e0 -1.486003992731e0 3.037370659364e0 6.742757273491e0 -2.093612715307e0 3.094633109397e0 -2.993266790032e-1 -8.501063297819e0 4.154478639224e0 -5.432620158779e0 -2.589577245658e0 -5.099434943942e-2 -6.775026009159e0 2.609908898721e0 2.353564950750e0 2.375587332964e0 2.933883338479e0 1.477325501577e0 2.729153655268e0 -2.392590221014e0 -1.087385744563e0 5.051218392556e0 8.668519549870e-1 -6.424602730681e-1 5.053207195416e0 1.128928560118e1 -4.444602568082e-1 -1.701541179932e0 6.356428129654e-1 -5.561427338336e-2 -3.000441632990e-2 3.304783740419e0 3.308899539879e0 -1.483685563318e0 3.447252335715e0 1.966269923575e0 5.643989428111e0 -1.267979647917e-1 
3.290667984308e0 4.968531791849e0 -1.944310570045e0 2.405233751120e0 -5.702823021339e-1 -7.662690363374e0 2.927711039797e0 -4.242881281945e0 -1.640762720011e0 -1.942760300231e-1 -6.419155943188e0 1.712810414501e0 2.587366116820e0 -6.547440966588e-1 -7.315014399044e-1 8.844826714841e-1 4.041833310327e0 7.057355248966e-1 1.791047524629e0 7.339545923782e0 3.338176137437e0 -3.129403959534e-1 1.254287799352e0 2.327115763251e0 -9.391584910143e-1 -8.869886641587e-1 5.326693931133e0 4.243256467026e0 -4.558559062059e0 3.394093806956e0 2.304568097445e0 -2.026609949242e0 1.047449359199e0 -8.343400326025e-1 3.391251298018e0 -3.667319716021e-1 1.458083802924e0 1.569984907633e0 8.091755830688e-1 2.577029249216e0 -3.731132730825e-1 -1.201237606674e1 2.288437938024e0 -9.006506257504e0 -5.604724353676e0 4.065403809825e-1 -6.142200040949e0 3.716794397228e0 2.505351460766e0 3.523526647184e0 7.584886072698e0 1.794803258071e0 6.170215519499e-1 -1.180323132364e1 -1.795241632022e0 -7.500672741390e0 -4.499603539533e0 
8.080125517562e-1 7.222434982301e-1 -6.566006811320e0 3.308689196189e-1 -1.636251917988e0 -1.960518660755e0 -1.293672101447e-1 1.505073327243e0 1.134570659692e0 -8.306009499321e-1 -2.402892395627e0 7.631052114469e-1 -6.437322486288e-1 -9.404444305699e-1 -2.926417984401e-1 -4.268453614897e-2 1.783560789424e0 -4.484261579749e-1 -3.853450935150e-1 6.389059071384e0 2.821948433267e0 3.463277446663e0 6.608814579284e0 -3.895323114162e-1 2.933481558259e0 1.574919818410e0 2.739311494225e0 -1.124748021733e0 2.199148293549e-1 9.820775183452e0 1.852791634128e0 -7.345215490962e0 3.054315467665e0 3.527712291379e0 -7.937138065579e0 -5.554341887102e0 1.454810724672e0 3.444683538551e-1 -7.117769533100e0 7.563789481713e-1 -3.215273074108e0 -1.160231657057e0 -2.491537514403e-1 1.460379843295e0 1.503626416077e0 -1.125600518580e0 -2.461584826766e0 2.951069047400e-2 -5.028573411744e-1 -5.032134441588e-1 2.524687763328e-2 -2.968673158648e-1 4.912506913709e0 1.182994439496e-1 -6.368168869084e-1 4.568009891175e0 2.661400645579e0 
3.619066803839e0 7.131649691633e0 -4.613303369415e0 2.393276573653e0 2.599421959010e0 2.682814054519e0 -1.028974397653e0 -1.256528781534e0 8.473054099418e0 1.660149698536e0 -6.436880309859e0 3.116296196114e0 2.761384007970e0 -8.077237826393e0 -4.102426961118e0 2.890895101013e0 8.670271554591e-1 -7.228796070915e0 1.290623454734e0 -3.767221312432e0 -2.508912724451e0 -1.742076041447e-1 2.160364342313e0 -1.565426494131e0 -4.942208363575e-1 -3.263035854008e0 1.140557442742e0 -2.827198400182e-1 -2.055364139673e-1 -2.051284592162e-1 -9.109839047644e-1 7.898810177854e0 5.168779685775e0 -4.583779280614e-1 3.582362726804e0 1.037051288519e0 1.122700692391e0 6.931870206657e0 5.825800072669e0 2.981216624512e0 3.441727934981e0 1.177363334499e1 -7.487624438731e-1 -1.734457809951e0 5.543716027118e0 -5.207017094713e-1 -7.175930278610e0 4.075645912158e0 2.705766522756e0 7.667457948525e-1 7.026523579911e0 4.069804142811e0 8.818929519272e-1 -1.174905120459e-1 1.778006998085e0 6.188401886424e0 -3.046397050349e0 2.281883263614e0 
2.929711269226e-1 -7.576025446306e0 2.513221201927e0 2.367566371804e0 -1.601750733105e0 7.237628956793e-1 -5.419192139029e0 2.237173384285e0 8.839617310669e-1 -5.853144259727e0 -2.434066402427e0 2.942918867217e0 -7.906685736074e0 4.096102743641e0 -9.305510212889e-1 -4.043548626899e0 -3.100587992163e0 8.059999547109e-1 4.289716328552e-1 -8.407342627349e0 4.950094923447e0 2.825944902676e0 6.985414025010e-1 -1.064190582209e0 3.485355722023e0 4.561002080812e-1 -6.612070540772e-1 1.912833542966e-1 6.799757991318e0 4.763255499950e0 4.942963940982e0 3.631060848142e0 1.212427684257e0 6.003285450978e0 -3.186048883101e0 3.554062357240e0 -1.250188620308e0 -7.253761927838e0 1.471341823767e0 4.592959779085e0 -3.409549722415e0 1.408170574754e0 -3.297089003469e0 1.651478673960e0 7.207825991262e-1 -7.587042092335e0 -3.844165356000e0 2.256423986972e0 -2.876957619454e0 5.522322774051e0 2.617320371243e-1 -1.872187265622e0 -4.691396236389e-1 1.284855157699e0 8.149298053229e-1 -8.337322161442e0 4.822346932373e0 7.001613807568e-2 
-1.975818260887e-1 -1.396543845490e0 1.004863049598e1 -1.141861182431e0 -8.310859077813e-1 -9.760383272012e-2 8.381611600570e0 3.879720993653e0 4.279948107086e0 1.457980692392e0 7.971238282111e-1 3.494509972597e0 -1.215628728187e0 2.414924152143e0 -1.802289615600e0 -6.139510286171e0 2.591299991613e0 5.613865324417e-3 3.745284430598e-1 2.724656491127e0 1.017930848297e0 6.426372627395e-1 1.220236057517e0 -6.640445355843e0 -3.359282783829e0 1.644277283922e0 -9.903019482269e-1 4.869384923211e0 7.094331793401e-2 -6.878755897673e-1 -8.168009609964e-2 1.312783076942e0 4.915552428113e-1 -8.183694915926e0 2.105571355397e0 1.171378456655e0 -2.058939971696e-2 -4.255790313718e-1 1.442743452022e0 -7.136779763080e-2 -3.801725203785e-1 3.513203407962e0 6.575010792168e-1 -5.175889424326e-1 -2.266506995940e0 1.169609541351e0 -3.363802395053e-1 4.885808611661e-2 7.216228308296e0 8.861695419390e-1 1.222624777341e0 1.388839766408e0 -3.003397579582e0 1.880466199781e0 5.309163767129e0 5.827269316155e-1 5.530321731567e0 
3.303736953242e0 9.574463334590e-1 2.684315129721e0 3.957363423122e-1 -5.800028233054e-1 -2.755688505747e-1 -5.984182127686e0 1.529783772097e0 -3.240914068778e0 2.552359227148e0 -5.745672012461e-2 -5.891830452751e0 4.207478537181e0 1.682779624596e0 2.377202566785e-1 2.957455416226e-1 1.026791477119e0 -2.827947945890e0 -1.134432235602e0 1.596012859674e0 4.070324476341e0 -1.667229549016e-1 -3.412298235440e-1 -1.721435266894e0 1.119031350395e0 -3.631095791311e-1 -9.039253351143e-1 6.650388138477e0 9.823823029552e-1 2.461507024239e0 -7.383133887747e-1 1.393340169062e0 1.694544841060e0 5.661610706282e0 5.366582362552e-1 5.462446497789e0 3.330896080213e0 9.731802519648e-1 -8.594691366835e-2 8.093288847373e-1 1.913419729164e0 3.520276694004e-1 -5.732281869323e0 7.385959301521e-1 -3.682976843346e0 2.147376188347e0 1.405099085412e-1 -7.099860388201e0 4.760948192125e0 1.098164457241e0 -5.909656330898e-1 -1.357537138545e0 1.787480455154e-1 -2.736755496065e0 5.834881251829e-1 4.085768577874e-1 5.204486264465e0 
-3.476965218744e-1 -9.932812817099e-1 -1.412582929268e0 1.759453910653e0 -2.549319158182e-1 -3.238373755721e-1 6.546476018450e0 9.669942701835e-1 2.516866823071e0 -1.293015536690e0 1.644885491989e0 1.112878719083e0 5.808476885620e0 1.976829353383e-1 5.708566079992e0 4.452447569307e0 1.198497855064e-1 1.769698976463e0 6.000801808206e-1 1.275444857956e0 3.098430226223e-1 -6.154346773263e0 9.813569358635e-1 -3.218384139206e0 2.564848948319e0 3.938691828616e-2 -5.135884759158e0 3.758397232804e0 1.205809505535e0 -2.384284907837e0 -1.120596718305e-1 9.778653271179e-1 -2.346725393548e0 -1.694167359427e0 1.489594282271e0 -2.360584764783e0 -1.197241984161e0 -2.296889122497e0 9.433488876064e-1 -3.293713657420e0 1.695600561470e-1 -3.681326990059e-1 -2.840240456217e0 9.570128540931e-1 -1.287042272866e0 -3.926553413158e0 -1.496731735999e-1 2.547563818799e-1 -2.588215940781e0 1.610810061519e-1 -7.925662596094e0 -1.749898448012e0 1.179830652518e0 1.216774162237e0 -5.115773980167e-1 -4.424122595637e-1 1.054548187461e0 
5.394643259170e0 -9.470762213022e-2 4.477739904934e0 -4.528567557620e-1 3.455875107970e-1 4.955083063329e0 -1.279834474673e0 6.364557486354e-1 -7.717352134284e-1 -1.449225165596e0 -5.090744861622e-1 1.590895549904e0 -1.901387187688e0 -3.909670054526e-1 -4.854839071129e0 1.048538273353e0 -1.548117337726e0 1.506940825663e0 -2.282522498267e0 -2.903311218069e0 -2.255249330612e0 -7.884413774308e0 1.646376287222e0 4.676021769202e-1 -1.873571095750e0 -3.100928034196e-1 8.282623619214e-2 -1.933143610532e0 4.858047345881e-3 -6.633961537941e0 -3.474649410500e0 7.497695326731e-1 -5.722332014910e-2 -1.985112199335e-1 -3.735364846714e-1 1.817062073429e0 5.897405578193e0 -9.954624895653e-2 5.041632496560e0 7.045365377023e-1 -1.673675536990e0 6.600129030818e0 -3.599298784628e0 9.059093824272e-1 -7.956708370760e-1 -3.289855797284e-1 -5.596218681464e-1 1.203697428542e0 -1.042967396847e0 -3.225403477282e-1 -4.727134677551e0 -1.120319807596e0 4.290680740630e-1 -2.224830824384e0 -1.783021853963e0 -1.702985337376e0 
5.355584718538e-1 -6.947278995799e0 1.376388668781e0 -1.631628984242e0 -1.066965456720e-1 -7.322830829894e-1 1.475567233176e0 -2.219434561393e0 7.708079316520e-2 -4.076568824031e0 -1.006973580055e0 5.621473675640e-1 5.582898601746e-1 -1.596599948055e0 -3.049568554104e-1 3.478630766172e0 9.687965257468e0 2.307734302332e-1 4.694090766496e0 -4.493148483561e-1 8.619345061621e-1 2.140102265156e0 -3.154646363595e-1 -1.251982489811e-1 -1.380935638340e0 -1.917045932276e0 -8.943048258218e-2 1.344557240102e0 -1.475394378456e0 -3.825007315903e-1 4.074863001907e0 -5.575245480434e-1 4.554822771093e-1 1.666887310780e0 3.881608435204e0 -1.620995405363e0 -2.611519729055e0 2.700328104200e0 -1.636739865482e0 -3.320836360448e0 7.949660001189e-1 -4.690330754822e0 2.921999821650e0 8.212551900779e-1 -4.659711273393e0 -1.119357980325e0 -1.106166891967e0 -4.754849193567e0 6.147511476950e0 3.776103972746e-1 -1.171328804886e1 -2.072832138261e0 -1.423084289616e0 -1.206145750360e1 -7.394134242424e0 1.403637251620e0 -1.089670919062e1 
-1.215995539926e-2 6.483268423227e-1 -1.271936646269e1 -2.108542438743e0 1.040670146032e0 -1.260348805052e1 -4.400809957683e0 -7.900077607432e0 -8.655471654122e0 -6.914306966909e0 -8.419685596990e0 -4.588882804838e0 -6.607510001878e0 -8.404317285469e0 -7.749858750405e0 -2.503600740795e-2 -2.352406305467e0 -1.168044244673e1 -3.790164129168e0 -1.768898248642e0 -1.216802956818e1 -1.854380645451e0 -1.777098267789e0 -1.154668440510e1 -3.157663607694e0 -9.529693529231e0 -8.660831424728e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.751945806513e-1 -5.351233801734e-3 2.073983295160e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.595071621133e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.846345808204e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.595071621133e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025772683386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.110495322987e-1 5.438792982227e-1 4.002429594013e-1 6.806258272336e-1 4.193556870311e-1 5.764084560339e-1 2.613165397291e-1 5.323843078614e-1 5.930117926827e-2 4.633774240560e-2 1.248616162925e-3 3.982289681513e-2 5.379964092212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990306243804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.272075178592e-1 5.214930256077e-1 4.899508057398e-1 7.052688218259e-1 4.130699029362e-1 3.897132275442e-1 2.652127988897e-1 5.968958086081e-1 4.335708698812e-2 2.471509201907e-2 1.334753722097e-3 5.446057172421e-2 5.762683034014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050612299492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.078879594175e-1 4.811746028284e-1 4.291216209355e-1 7.928582162925e-1 5.695256081167e-1 4.142909514475e-1 1.513086481445e-1 3.715941726330e-1 5.903425693495e-2 5.551779773390e-2 2.424112408867e-2 3.522884110246e-2 5.882849981620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066855778647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.170041446989e-1 5.500860720516e-1 4.301169430387e-1 6.733909081721e-1 3.951572634726e-1 5.128446863910e-1 2.599464631905e-1 5.796173680489e-1 6.587339737841e-2 3.944132836657e-2 7.046115508489e-3 5.492128336130e-2 8.140980496785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973713972171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.820440492931e-1 5.015103241165e-1 4.454177516656e-1 8.039557859690e-1 5.042718176085e-1 4.515649395733e-1 1.270471338999e-1 3.579843063671e-1 5.515168691271e-2 5.391788948287e-2 1.048268553804e-2 2.157876741193e-2 5.878683433206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973820231511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.981502599247e-1 5.039467253480e-1 4.774789981341e-1 8.088762940159e-1 4.584323748869e-1 3.993087407854e-1 1.295458000750e-1 3.884065212925e-1 6.489488771914e-2 3.106911202847e-2 1.712358567986e-2 4.293298562607e-2 5.365394599484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998209081887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.468958829305e-1 5.408410826195e-1 3.910245431383e-1 6.843476572912e-1 4.102694910389e-1 4.952397316822e-1 2.157293456122e-1 5.302072165486e-1 9.524073040330e-2 4.919277086634e-2 1.661901847166e-2 6.131553843477e-2 6.128607284908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931279181385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920159653991e-1 5.384508550435e-1 3.666394168660e-1 7.260041115785e-1 4.299784709510e-1 5.724985992551e-1 1.883608984235e-1 4.138577896185e-1 5.517247077485e-2 6.024661328980e-2 8.800294981542e-3 2.467063824010e-2 5.458305696362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058631187569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976941016861e-1 5.452615945680e-1 4.146768525336e-1 6.462380524533e-1 4.162018638968e-1 5.725188908287e-1 2.868127125928e-1 5.825515666744e-1 5.399503765709e-2 4.307102702786e-2 1.369035063702e-3 4.792106964007e-2 5.031938294711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948913976181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771821067268e-1 5.316526674762e-1 4.370023600155e-1 7.547771880347e-1 4.043647870969e-1 4.568769600982e-1 1.881023876136e-1 5.076831904989e-1 5.453775547394e-2 3.501982456404e-2 6.652433398731e-3 4.209492742558e-2 5.296738775766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051330296938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.274389087431e-1 5.006748290225e-1 3.915195676052e-1 8.211376435458e-1 5.017032381182e-1 5.135343030574e-1 1.598195481805e-1 3.934965609172e-1 9.233194244920e-2 4.172579577010e-2 1.020059893399e-2 4.266154247484e-2 5.508581811994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048959069110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.467639156653e-1 5.116825733136e-1 4.601677949593e-1 7.955083307716e-1 4.234086474556e-1 5.180496416023e-1 1.800272699942e-1 3.422350425647e-1 7.423711211121e-2 4.221162620233e-2 2.606141462050e-2 5.666291325858e-2 7.194278659081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025655372177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.114499618914e-1 5.448701845232e-1 3.800981229034e-1 6.746775337323e-1 4.145490050618e-1 5.828392150811e-1 2.623897026347e-1 5.564646414752e-1 5.506207649300e-2 4.506633482853e-2 1.360194892456e-3 4.366920175081e-2 5.315919690942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999922116195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.199171145640e-1 5.346726845101e-1 4.598896541067e-1 7.037619902213e-1 3.963224290095e-1 4.605757138685e-1 2.565121932785e-1 5.836616125948e-1 4.552881514709e-2 3.024636536946e-2 2.501814272031e-3 4.996227079873e-2 5.636945845432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995694305765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.923216526613e-1 5.016898916719e-1 3.763951213066e-1 8.097764535344e-1 5.338243202379e-1 4.442396683127e-1 1.461820542543e-1 3.614832986191e-1 5.733650038235e-2 6.124079591538e-2 2.481049399542e-2 2.553648344078e-2 6.085757143301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045018864336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.377565539239e-1 5.500140408775e-1 4.234508612688e-1 7.160486252493e-1 4.046902677054e-1 5.129896841024e-1 2.217441111833e-1 5.161768122929e-1 7.099178667556e-2 3.768489120558e-2 9.748286326286e-3 6.516945944907e-2 7.855348407595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983821794994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.852288337010e-1 4.965405107998e-1 4.496181210345e-1 8.183604774119e-1 5.069656358872e-1 4.407681285841e-1 1.251276995016e-1 3.574692176217e-1 5.404394595336e-2 5.520712714002e-2 1.067461140807e-2 2.291702674180e-2 6.090045920915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976329432597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.634548737836e-1 5.093311083464e-1 4.689816056790e-1 8.202197446541e-1 4.539893528706e-1 4.122338528107e-1 1.455840272167e-1 3.934640888474e-1 6.318218736939e-2 3.230640112690e-2 1.533888436293e-2 4.270198355912e-2 5.554132197031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037814455460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.519516925811e-1 5.356009188684e-1 3.957011407184e-1 7.275393520773e-1 4.276011502051e-1 4.978608145443e-1 2.176821593620e-1 5.055443931515e-1 9.336587126839e-2 4.971272725991e-2 1.449954528263e-2 5.649269903015e-2 6.426199111068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922906269417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872051024943e-1 5.381541503168e-1 3.616781934098e-1 7.301116641796e-1 4.288043513457e-1 5.708214196848e-1 1.914502701504e-1 4.137228084414e-1 5.405795095905e-2 5.813045660649e-2 8.406681913986e-3 2.673082757955e-2 5.363239233526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016781091586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.105668501940e-1 5.431583618945e-1 3.942982738291e-1 6.786705092611e-1 4.084941281976e-1 5.661279675119e-1 2.579854385130e-1 5.683596450473e-1 5.242835140780e-2 4.087784373096e-2 1.464894878601e-3 4.564876374765e-2 4.870006337216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953485338997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020839527565e-1 5.268655258621e-1 4.538727960730e-1 7.655696326700e-1 4.065041705863e-1 4.316187389141e-1 1.688974685204e-1 5.032592443030e-1 5.619294008678e-2 3.166528032325e-2 8.127673440876e-3 4.372102886158e-2 5.510688659889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057048626952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965937990606e-1 5.175420051411e-1 4.195958393187e-1 7.817921737162e-1 4.534107369191e-1 4.928270122373e-1 1.808187644063e-1 4.685412835502e-1 8.681014020211e-2 3.928610545296e-2 1.000283512455e-2 4.945920574941e-2 6.036872607333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016718221267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190192651812e-1 5.216515317653e-1 4.442818862762e-1 7.830459419244e-1 4.364076043826e-1 4.824857444587e-1 1.721156051189e-1 4.124749331096e-1 7.448913135007e-2 3.474597979449e-2 1.393615301037e-2 5.581553236543e-2 6.624891252980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993341491606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.251901053344e-1 5.380558775741e-1 3.666673882381e-1 7.165176395282e-1 4.456180462280e-1 5.754147271772e-1 2.402304020610e-1 4.950023393950e-1 5.716992267961e-2 4.622083741637e-2 2.570809050120e-3 3.756636483103e-2 4.711703209327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059937433230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080082107999e-1 5.407410416370e-1 4.196348622872e-1 6.905025880028e-1 3.906765507378e-1 5.630622160714e-1 2.830307966366e-1 5.704257347492e-1 5.025124526034e-2 4.476919587038e-2 2.272057657518e-3 4.348595611208e-2 5.307697740797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973721698471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.326457658726e-1 5.242132758744e-1 3.882420062766e-1 8.036547202101e-1 4.926639344691e-1 4.862596124812e-1 1.748008346252e-1 3.505990354683e-1 5.715127581686e-2 6.480567116992e-2 1.773740279594e-2 1.998106025627e-2 6.096710315410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062439178977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745794420520e-1 5.248027753135e-1 4.133698034252e-1 7.478886197973e-1 4.261957656420e-1 4.972644472868e-1 2.155538175106e-1 4.719521280228e-1 8.798125251540e-2 3.959041175433e-2 1.743824095098e-2 7.014357939605e-2 7.567889531046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977766039772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.205639795951e-1 4.933618918008e-1 4.097017901176e-1 8.544371899823e-1 5.020862453309e-1 4.026075771494e-1 1.263899561329e-1 3.585397622648e-1 5.570242695089e-2 5.090608424689e-2 1.666296120294e-2 2.634401722646e-2 6.046215777091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996453920870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.594271887909e-1 5.075652801825e-1 4.888044130310e-1 8.079481879738e-1 4.176233819754e-1 4.627117022028e-1 1.594117890013e-1 3.580247076526e-1 6.195657008763e-2 3.871932293361e-2 2.251470196008e-2 5.159292198405e-2 6.015375309411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048529681666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.326428360275e-1 5.543472690673e-1 3.799271428704e-1 7.153032308028e-1 4.282053333644e-1 5.165871396195e-1 2.305686836630e-1 5.156574454957e-1 9.741944720313e-2 5.539470011820e-2 1.165819151341e-2 5.171679662311e-2 5.910146529740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959905075014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.106362944240e-1 5.164227394053e-1 3.967636801869e-1 7.574636213400e-1 4.498253329361e-1 5.564247158673e-1 1.775563466581e-1 4.083361976449e-1 5.213360735420e-2 4.977143525157e-2 5.156857306751e-3 2.878075320805e-2 5.063349343054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076132168126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949686347513e-1 5.405205784702e-1 4.226053966901e-1 6.176226651476e-1 4.201583279923e-1 5.744461293012e-1 3.124128867700e-1 5.901686530657e-1 5.450618100262e-2 4.474728373771e-2 1.208390912332e-3 5.173616433511e-2 5.103087594991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944274236234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.320269248197e-1 5.475287914314e-1 4.220971300115e-1 7.152800247324e-1 3.673584813317e-1 4.835221382911e-1 2.263807086102e-1 5.544155305923e-1 5.405265933018e-2 3.813940305775e-2 5.141195409722e-3 4.494512302943e-2 5.338612558692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052469259524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.804176844403e-1 4.770407928364e-1 4.073782589217e-1 9.020044238630e-1 5.517304957199e-1 4.779615876599e-1 1.145791800964e-1 3.290152141717e-1 9.035913794894e-2 3.949179044589e-2 8.030600723211e-3 3.147237626855e-2 4.298771642807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.081422494486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.735451132829e-1 4.968758846865e-1 5.321891455825e-1 7.694695977938e-1 4.382022798919e-1 4.894071126470e-1 1.767062178780e-1 3.336654632179e-1 7.133544950133e-2 4.762389946870e-2 2.859300645066e-2 5.485055540518e-2 6.895876867972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001984623062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.298508533510e-1 4.976968075720e-1 4.477935593139e-1 8.216563619358e-1 4.449652040057e-1 4.403825782320e-1 1.524005085450e-1 4.976721605238e-1 4.438559732097e-2 2.965809071357e-2 3.465130717926e-3 3.748550114406e-2 5.457226968632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994004336120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.359524510951e-1 4.966570697355e-1 4.649329538040e-1 8.099081667011e-1 4.324842696840e-1 4.932764966658e-1 1.403307747188e-1 4.472249942965e-1 4.674973962633e-2 3.974702448176e-2 3.534938153242e-3 2.971729493343e-2 5.348816222449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055408097931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967555380472e-1 5.484921869803e-1 4.007928800447e-1 6.373754393985e-1 4.089860324848e-1 5.966912290557e-1 2.833090425849e-1 5.824774787905e-1 5.475644339969e-2 4.643307384494e-2 1.524652365032e-3 4.790807207386e-2 4.990602886035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049082085128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.081321763277e-1 5.390513683957e-1 4.208872480690e-1 6.819763141003e-1 3.867950163991e-1 5.805565512500e-1 2.880117689717e-1 5.597642664692e-1 5.104045453953e-2 4.200588170700e-2 1.398150061760e-3 4.159863841682e-2 4.786425041974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067475295634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.135365898575e-1 5.349165425008e-1 4.133899842859e-1 7.026456289029e-1 4.023455377860e-1 5.787212975336e-1 2.857690181496e-1 5.541768050541e-1 5.049610137488e-2 4.122670107360e-2 1.399469064628e-3 4.029041964719e-2 4.856120040314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997724166716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.151628541349e-1 5.458371591644e-1 3.902487707839e-1 6.756835679919e-1 3.932066321191e-1 5.629998427915e-1 2.435560780106e-1 5.815278008503e-1 4.868717787186e-2 4.331438955826e-2 9.012311385000e-4 4.800363409936e-2 4.859502820123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031888151357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.165789670420e-1 5.396361892285e-1 3.917728997181e-1 6.857812887662e-1 4.017087902191e-1 5.624839460189e-1 2.668654001729e-1 5.818800715716e-1 5.015879130877e-2 3.996254255319e-2 1.334082283671e-3 4.587077658401e-2 4.785440589020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947869517930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154185370069e-1 5.244307009221e-1 4.269031278864e-1 7.653279770639e-1 4.252690548832e-1 4.176138509717e-1 1.697346061821e-1 5.053967912167e-1 5.577300711592e-2 3.227669565771e-2 8.269237292738e-3 4.425577014310e-2 5.720016158776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964429599019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.393596883022e-1 5.457842482830e-1 3.841645568424e-1 7.128827053542e-1 4.013149950664e-1 5.265128318880e-1 2.163787811787e-1 5.399428107427e-1 5.358977281432e-2 3.761321021024e-2 5.814202908056e-3 4.391872474602e-2 5.715307068286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067952468004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946064060806e-1 5.482158096400e-1 4.245818988072e-1 6.366189475753e-1 4.052766500330e-1 5.722700896051e-1 2.935322854277e-1 5.888790521957e-1 5.394609304481e-2 4.195857452059e-2 1.880748476053e-3 5.269020368940e-2 5.349570890880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953297246512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191583124265e-1 5.123508099141e-1 4.425324552500e-1 7.727341068488e-1 4.321084727151e-1 4.779950618717e-1 1.587146443274e-1 4.330870910658e-1 5.412035673424e-2 5.333767714705e-2 7.022079728849e-3 2.468614923712e-2 6.545002924523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952732084820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.220085610588e-1 5.178848336340e-1 4.342648448579e-1 7.944470688895e-1 4.349650789793e-1 4.108251823361e-1 1.645573651904e-1 4.748808421439e-1 5.855884214917e-2 2.920595678426e-2 9.678996262910e-3 4.251818950775e-2 5.893632302660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989678287440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.254417285057e-1 5.013679494209e-1 4.339722735543e-1 8.108330562175e-1 4.470439682259e-1 4.380181822234e-1 1.600130849005e-1 4.970992188726e-1 4.622318664712e-2 3.029444018785e-2 4.172377741646e-3 3.978449271870e-2 5.541432822362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996280554182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187906643312e-1 4.996256606771e-1 4.560947932373e-1 8.214520755790e-1 4.249091820121e-1 4.936390858972e-1 1.505631505353e-1 4.546283892385e-1 4.689464240252e-2 4.100390302166e-2 3.809679868576e-3 2.984353155195e-2 5.502579583000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.070071453949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943357214668e-1 5.502315660229e-1 4.225502300630e-1 6.282267849266e-1 4.067168822600e-1 5.858511159516e-1 2.883201160527e-1 5.881536538130e-1 5.622665894199e-2 4.864834528292e-2 1.310727575119e-3 5.104911754827e-2 4.845053404377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.078005684554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057705831886e-1 5.355006581933e-1 4.194725456939e-1 6.903890377351e-1 3.981812557430e-1 5.754071752581e-1 3.070235251473e-1 5.596286759576e-1 4.962134264781e-2 4.316022611612e-2 1.669503326419e-3 4.263047062228e-2 4.955068492440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063929116180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.092765339050e-1 5.372514882049e-1 4.191244988018e-1 6.999369078559e-1 4.000980132906e-1 5.773141778381e-1 2.879524302615e-1 5.519020938189e-1 5.088092460102e-2 4.076650126551e-2 1.244633039951e-3 4.019362132437e-2 4.798729197213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011170147608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.108714784645e-1 5.445971573793e-1 3.911260455411e-1 6.724554711379e-1 3.926490949141e-1 5.626777439404e-1 2.575988508526e-1 5.863869343986e-1 4.975417773177e-2 4.493417589306e-2 8.274435953147e-4 4.886160842030e-2 4.842996533921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015400466374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.131675590297e-1 5.411338899368e-1 3.813589621777e-1 6.876183970045e-1 3.929755147899e-1 5.636470230640e-1 2.643956926217e-1 5.804906718047e-1 5.017928886928e-2 4.176121893945e-2 1.216414865627e-3 5.061174404009e-2 4.684408923014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973025684940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.477403612777e-1 5.082319063434e-1 4.379789297442e-1 8.301809895789e-1 4.399857409126e-1 3.828978092301e-1 1.534749263203e-1 4.710494006822e-1 5.861935517324e-2 2.884204283695e-2 1.044561914042e-2 4.507913305730e-2 5.849947064270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944781179297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837412086909e-1 5.335409680446e-1 3.981972018464e-1 7.496411029661e-1 4.162803944749e-1 4.559150179272e-1 1.845992564013e-1 5.243451389931e-1 5.517712932868e-2 3.258655767621e-2 6.910591322478e-3 4.440085089907e-2 5.944576072563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.068282444285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931505496534e-1 5.519231787120e-1 4.315844458297e-1 6.318431959822e-1 4.004635013485e-1 5.657204258024e-1 2.916594619187e-1 5.975275411242e-1 5.480086725629e-2 4.260786076367e-2 1.470452988803e-3 5.292066835628e-2 5.261029454878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952938709898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089627199949e-1 5.168449905841e-1 4.213451436579e-1 7.799161370078e-1 4.276833652168e-1 4.940788630747e-1 1.620947236169e-1 4.434614718778e-1 5.234459661582e-2 5.009138985078e-2 5.956822023565e-3 2.950426661014e-2 6.065421976706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961459066621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975891872424e-1 5.237261955810e-1 4.086262684799e-1 7.901474229403e-1 4.092035325717e-1 4.390317402472e-1 1.770979217795e-1 5.195005244384e-1 5.759398506362e-2 3.152743988241e-2 6.976614601336e-3 4.343843518041e-2 5.699979861283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943823143363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132488583023e-1 5.207964826990e-1 3.948159027191e-1 7.782458249988e-1 4.271367883007e-1 4.380443853237e-1 1.723089493002e-1 5.036323162414e-1 5.426835494759e-2 3.292376727691e-2 8.147962929523e-3 4.382541374866e-2 5.642813657441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974868457340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159615956518e-1 5.091905234455e-1 4.329928105232e-1 7.973970335807e-1 4.339778395146e-1 4.966952105421e-1 1.539143450434e-1 4.432747577043e-1 4.983064855075e-2 4.866244055426e-2 5.302990029439e-3 2.710619272289e-2 6.056206947712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059855047976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994920554689e-1 5.466778161428e-1 4.279310452993e-1 6.447421888163e-1 3.990647937658e-1 5.719174843151e-1 2.848985416289e-1 5.880943737707e-1 5.394927269000e-2 4.297642017961e-2 9.348272117221e-4 5.006165429434e-2 4.911457439217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072456648538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051806939963e-1 5.398793625380e-1 4.147804512839e-1 6.517918815364e-1 3.891758835693e-1 5.955881494757e-1 3.059987638787e-1 5.711294230380e-1 5.381914006814e-2 4.861866407557e-2 1.361598311721e-3 4.369166869324e-2 5.144096807258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.091889691352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044852037877e-1 5.376709551294e-1 4.333583724266e-1 6.572072744557e-1 4.071985788162e-1 5.834008314952e-1 3.126331767788e-1 5.645016611632e-1 5.290657743255e-2 4.681846397394e-2 1.532059250997e-3 4.289844873596e-2 4.727808790544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050176182882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.060004408281e-1 5.429577688666e-1 4.195674477100e-1 6.682558061283e-1 4.120709274396e-1 5.587968483066e-1 2.805319780034e-1 5.698441081991e-1 5.071847386939e-2 4.663286612738e-2 9.867990929228e-4 4.617982793669e-2 4.763289037384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978618982029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.162631109428e-1 5.402442188137e-1 3.398328653923e-1 7.206158608192e-1 4.350260098698e-1 5.822321289353e-1 2.491682953761e-1 5.101351423718e-1 5.345759972722e-2 4.939896428309e-2 2.366054271691e-3 3.484515350149e-2 4.503357772436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972892903686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.619989413659e-1 5.184221245713e-1 4.773040443508e-1 8.015847961090e-1 4.145675423913e-1 4.520999584644e-1 1.543124699400e-1 3.620047461625e-1 6.122741160447e-2 3.661526064235e-2 2.323274988130e-2 5.154727447461e-2 5.797558372804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004916054774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077707332436e-1 5.485746400432e-1 3.941730206951e-1 6.619904948960e-1 3.855603241128e-1 5.785126604701e-1 2.716835729973e-1 5.490346949249e-1 5.717429688027e-2 4.134976191887e-2 4.530395523966e-3 4.509264063655e-2 5.946881843157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997928061341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967786465208e-1 5.443407442612e-1 4.077091104059e-1 6.597065361568e-1 4.034225056234e-1 5.087707461242e-1 2.874135406118e-1 5.902040302419e-1 4.477331557902e-2 3.673435504458e-2 2.439430416083e-3 5.648494057777e-2 5.915015977732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931943629841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.517153780052e-1 5.269797093386e-1 3.619993205221e-1 8.084990409160e-1 4.493591356413e-1 4.268799014322e-1 1.600753059362e-1 4.141286069520e-1 6.061699065654e-2 6.300723321274e-2 1.806685432759e-2 2.720612455694e-2 6.341002834377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951549859000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635196399651e-1 5.412868611459e-1 4.334907993820e-1 7.338192035026e-1 3.929789095020e-1 4.650124246059e-1 1.983609898260e-1 5.250828658488e-1 5.640871871462e-2 3.308514328081e-2 6.962079819593e-3 4.503505205519e-2 5.650717135196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941539106771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953883483627e-1 5.345003343144e-1 3.798370837491e-1 7.528528019344e-1 4.584873098875e-1 5.415788080350e-1 1.884939640885e-1 3.880653299351e-1 5.706496541969e-2 5.597267316486e-2 1.023138042591e-2 2.335867604207e-2 5.570743141164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022051265677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023897260173e-1 5.195530229325e-1 4.369226033360e-1 7.698047163313e-1 4.600101097540e-1 4.869028950182e-1 1.546764120715e-1 4.693877372035e-1 7.382269306024e-2 3.550006622965e-2 7.634044956539e-3 4.538934897902e-2 6.005788978751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972934616823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124027001139e-1 5.155792502752e-1 4.335035761897e-1 7.949857046879e-1 4.340814055594e-1 4.460667102036e-1 1.640081276708e-1 4.905352950780e-1 5.544448122415e-2 3.073099619594e-2 5.922606388062e-3 3.595837961974e-2 5.371538361639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943622049596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987589344470e-1 5.293191004671e-1 4.350597975231e-1 7.262663336083e-1 4.375721576715e-1 5.008479442650e-1 1.670314086845e-1 4.368776266599e-1 5.468269423875e-2 5.660798888240e-2 7.759771985603e-3 2.707724551598e-2 6.576104564648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.093315430066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047838004051e-1 5.053625273741e-1 4.348578783552e-1 7.915326604355e-1 4.254321956463e-1 4.815073941127e-1 2.028754934189e-1 4.691217990267e-1 9.949038975078e-2 3.735497673445e-2 1.491809211434e-2 5.798401045365e-2 6.809421223878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.086246037830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.350194552363e-1 5.042280431436e-1 4.331092653244e-1 7.828065587111e-1 4.581036222536e-1 4.199012961246e-1 1.973236304072e-1 4.675846141168e-1 9.305359983241e-2 4.175891406935e-2 2.354260967976e-2 6.185702129120e-2 6.795740763958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946039187680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.263198210873e-1 5.293006902080e-1 4.273544641705e-1 7.685393871588e-1 4.217334344929e-1 3.767859849517e-1 1.703013647822e-1 4.921137499152e-1 6.693954797938e-2 3.376327025308e-2 1.670574597065e-2 5.551444614656e-2 6.066728056333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054791344788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940742138385e-1 5.472305952409e-1 4.379629615815e-1 6.851776725310e-1 4.122506308619e-1 5.360588125482e-1 2.841288276627e-1 5.636272107431e-1 5.452371857138e-2 3.879579553094e-2 3.553106967182e-3 4.851712083991e-2 4.889067787064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.082175676251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961046918446e-1 5.162330862873e-1 4.229282998860e-1 7.640278390713e-1 4.380900453063e-1 4.889899742664e-1 2.071258428187e-1 4.647341259707e-1 9.676825580146e-2 3.936686035085e-2 1.569965059675e-2 6.135825754814e-2 7.074874650205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925445244228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745939270165e-1 5.390666646272e-1 3.681470741245e-1 7.340626159086e-1 4.433110888250e-1 5.519469265952e-1 2.105660754855e-1 3.897844911258e-1 5.639893724320e-2 6.621886734621e-2 1.128295394101e-2 2.400405688061e-2 5.606156510889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094782482010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027729719877e-1 5.351954131638e-1 4.248871559084e-1 6.585285662396e-1 4.094595595592e-1 5.897858342815e-1 3.217181848190e-1 5.585070224226e-1 5.125365311906e-2 4.788099617676e-2 1.383594955857e-3 4.517846471037e-2 4.823106466580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022682392629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.088223168574e-1 5.437811454916e-1 3.960726503234e-1 6.758649980909e-1 4.004772832564e-1 5.593519277785e-1 2.692537442544e-1 5.775204704386e-1 5.151357135855e-2 4.564290835028e-2 1.148490141068e-3 4.722594024973e-2 4.600694603836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924321014459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865153076420e-1 5.409386395869e-1 3.666308584610e-1 7.431304952837e-1 4.453852022053e-1 5.318831652038e-1 2.051197784863e-1 3.792389550715e-1 5.787819557275e-2 6.992764863563e-2 1.439808560099e-2 2.296974241110e-2 6.030494029793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.112039622022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.135967445357e-1 5.018730046914e-1 4.467734010585e-1 7.839226798758e-1 4.485205135367e-1 4.693625575630e-1 2.146320302027e-1 4.436326765040e-1 9.402160664626e-2 3.866949266512e-2 2.108092421944e-2 6.333228853091e-2 7.262170199248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956815587841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.377704953331e-1 5.131388845367e-1 4.274748472136e-1 8.132878760155e-1 4.477480220182e-1 3.796088691216e-1 1.621768285778e-1 4.780137788713e-1 5.662841007153e-2 2.794257449467e-2 1.007799725115e-2 4.467037353414e-2 5.827663080185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975236777539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146770574444e-1 5.142660742916e-1 4.482475533089e-1 7.851295283279e-1 4.419035634391e-1 4.898233753936e-1 1.533728222665e-1 4.326600541581e-1 5.327908964233e-2 5.015413928107e-2 5.485456909420e-3 2.788774476662e-2 5.835031830955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094177665658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186681032001e-1 5.038051504252e-1 4.457438229958e-1 7.879724047340e-1 4.520420870801e-1 4.714064161710e-1 1.995480932773e-1 4.322467258461e-1 9.200268785093e-2 3.801776374803e-2 1.862719862729e-2 6.041459002686e-2 7.368262167550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055822427760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895744009063e-1 5.270225220129e-1 4.192035396902e-1 7.733459080688e-1 4.198178745977e-1 5.135114975607e-1 1.985560191908e-1 4.494600888623e-1 8.562626207699e-2 3.906924715746e-2 1.236236603850e-2 5.686047036284e-2 7.141223123454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970645294882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849666588869e-1 5.241105726330e-1 4.156677288392e-1 7.861762969081e-1 4.178246818840e-1 4.433450272034e-1 1.823892676644e-1 5.226676382464e-1 5.425493442734e-2 3.184266538030e-2 5.775163104477e-3 4.450344874342e-2 5.712121096097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047452949472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983860519282e-1 5.438581523995e-1 4.357323228326e-1 6.605955359959e-1 3.952375206350e-1 5.513685057065e-1 2.821999326295e-1 5.895450340842e-1 5.152832599936e-2 3.858179749339e-2 1.696398919070e-3 5.145764363011e-2 4.726572721861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069156050132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973317967424e-1 5.161120877429e-1 4.419288457842e-1 7.833348631161e-1 4.079323124653e-1 4.756844000920e-1 1.964808214389e-1 4.764900986128e-1 9.574031485767e-2 3.653045467474e-2 1.329801886602e-2 6.039057985754e-2 6.790145588145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921162743572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766419368553e-1 5.421096848266e-1 3.685522777008e-1 7.259000196415e-1 4.498341080108e-1 5.393856980552e-1 2.076057675828e-1 3.902754787249e-1 5.642029045937e-2 6.673877733912e-2 1.308034698557e-2 2.453374187944e-2 6.008461551068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.102917715067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973722013881e-1 5.403471737764e-1 4.243521487093e-1 6.517635607334e-1 4.108718539635e-1 5.865315756898e-1 3.254924900406e-1 5.680060374323e-1 5.248413807648e-2 4.616616938979e-2 1.747432385214e-3 4.625170688634e-2 5.153122659556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987162073994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062778978614e-1 5.470100203769e-1 3.914201205703e-1 6.848825070050e-1 3.925244884863e-1 5.516020702426e-1 2.577007395388e-1 5.576306716271e-1 5.552730279124e-2 5.010491546632e-2 1.745571764665e-3 4.495010171850e-2 4.578566654520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940062091339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711534467354e-1 5.433400088477e-1 3.714889745199e-1 7.345634724411e-1 4.446907680234e-1 5.652390510174e-1 2.055904242136e-1 4.038348600655e-1 5.588207613390e-2 5.592540574809e-2 8.876932904075e-3 2.600692917073e-2 5.346974151832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.106863385750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.355491223026e-1 4.956301732795e-1 4.429509706192e-1 7.902868800250e-1 4.562788589012e-1 4.080352275736e-1 1.976442408232e-1 4.895601269118e-1 9.668543248739e-2 4.105309224041e-2 2.345899235777e-2 6.247442929755e-2 6.725583893132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974108579176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.977085021401e-1 4.958890068450e-1 4.311887976868e-1 8.662196638253e-1 4.355378191282e-1 3.282023272112e-1 1.371530732161e-1 4.638082646168e-1 6.464114391606e-2 2.855023413205e-2 1.703894108393e-2 4.813676561921e-2 6.003403975494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942552912452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902523547597e-1 5.357683733725e-1 4.169769176382e-1 7.322313339691e-1 4.315555556471e-1 5.056372241967e-1 1.731928031947e-1 4.417976651125e-1 5.698021922760e-2 5.621500570349e-2 8.051282777595e-3 2.928160950698e-2 6.461256734588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997427382234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625770796544e-1 5.538629986337e-1 4.092502553401e-1 6.959999150833e-1 4.400970001297e-1 4.859609161056e-1 1.844470209427e-1 5.147286438904e-1 8.288356537540e-2 4.930938353073e-2 1.171207178259e-2 4.933867791089e-2 5.725985385451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057838452328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052076436061e-1 5.100846798254e-1 4.217680273145e-1 8.201221617127e-1 4.398587837325e-1 4.829803150760e-1 1.649831959994e-1 4.764157782027e-1 8.397921234536e-2 3.402859770150e-2 9.160228436471e-3 4.508119108755e-2 6.416863728750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967388746689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896603099166e-1 5.291119504558e-1 4.346163960213e-1 7.599597270296e-1 4.114626739845e-1 4.500514748021e-1 1.773510638890e-1 5.207418413779e-1 5.802631921703e-2 3.519874876905e-2 6.047405035337e-3 4.074150252557e-2 5.441933366481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049588258846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004351123777e-1 5.467615459226e-1 4.328669199321e-1 6.730892096540e-1 4.119440523684e-1 5.459903107687e-1 2.708993693777e-1 5.814186769947e-1 5.122609615873e-2 3.433452650077e-2 2.187615688448e-3 4.791878113927e-2 5.051604196315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033074036290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109054709573e-1 5.148326918755e-1 4.407226669251e-1 7.938962187869e-1 4.693839554677e-1 4.731334505127e-1 1.480518946103e-1 4.826519023742e-1 6.699215286469e-2 3.298123793570e-2 5.658544902703e-3 3.998440397783e-2 5.387944509888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962227031217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984465270134e-1 5.242041418948e-1 4.022622286573e-1 7.489780188722e-1 4.607520950943e-1 5.528659967282e-1 1.761233830593e-1 4.189088369385e-1 5.344983314937e-2 4.676632696677e-2 5.561665329662e-3 2.445173514683e-2 4.945624236669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026851883693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039068635479e-1 5.463919765211e-1 4.138663416385e-1 6.757008691781e-1 3.927361053177e-1 5.826908245188e-1 2.697168524625e-1 5.588364628894e-1 5.151518533664e-2 4.189579402121e-2 1.105924687722e-3 4.046303602063e-2 4.802564755248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018420757607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.133676831292e-1 5.470437865679e-1 3.990849413976e-1 6.671481146929e-1 4.122095194391e-1 5.687060164933e-1 2.490122726175e-1 5.710481625343e-1 5.116929549662e-2 4.915471223656e-2 1.110048781470e-3 4.116460211138e-2 4.820160210883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073763135813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012335540836e-1 5.461831897613e-1 4.561077587890e-1 6.749536876591e-1 4.151000860437e-1 5.476302999470e-1 2.801162736608e-1 5.629448968117e-1 5.273441596344e-2 3.747968819804e-2 3.557765500993e-3 4.469647925924e-2 5.102504013551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027899954625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.129622461157e-1 5.384218360682e-1 4.102730491216e-1 7.086391921452e-1 4.101001302046e-1 5.619016504436e-1 2.624194760854e-1 5.413459738502e-1 4.959972531677e-2 4.299979950131e-2 2.510526836818e-3 4.090405079706e-2 4.582229813893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980559686765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.504474068732e-1 5.376694990430e-1 3.894056219665e-1 7.287814884128e-1 4.493745485753e-1 5.643660979061e-1 2.078366023989e-1 4.686408898871e-1 5.187573956576e-2 4.934041264575e-2 6.409751346594e-3 3.184013272721e-2 4.457149541719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913214027781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.375670966277e-1 5.842185197931e-1 4.032692136282e-1 6.280312889656e-1 4.326469393063e-1 5.076511535597e-1 1.978445640405e-1 5.016099993402e-1 5.279450171061e-2 4.519434331540e-2 2.935050425174e-2 3.967543313795e-2 5.336047010379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938186445731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955323348647e-1 5.330890645769e-1 4.377000921379e-1 7.161403116614e-1 4.273179737396e-1 4.978063647806e-1 1.639619695014e-1 4.771335809086e-1 5.011062547409e-2 5.239777140823e-2 8.134798381155e-3 2.994820823310e-2 4.891335006344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925778178726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655229233470e-1 5.553072319797e-1 4.388422676757e-1 6.949785718820e-1 4.195084700615e-1 4.634091502681e-1 1.724243022624e-1 5.236632374048e-1 4.894284647474e-2 3.506966604147e-2 1.032292343928e-2 4.481911385586e-2 5.296747403300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936334578564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.195047343365e-1 5.365049907271e-1 4.557615505109e-1 6.746800317300e-1 4.489366619888e-1 4.750325101015e-1 1.467519535566e-1 4.765399225824e-1 5.654973154620e-2 3.507401502634e-2 1.695982395770e-2 4.298234049644e-2 5.105631200375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949922545768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907035875758e-1 5.423428969844e-1 4.324179347054e-1 7.316096869041e-1 5.042040646819e-1 5.038333346492e-1 1.586099773041e-1 3.997820827889e-1 5.180120118051e-2 5.361046070260e-2 1.227425295581e-2 2.335033705476e-2 4.538272828097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007862858136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.192439738610e-1 5.395362996063e-1 3.927095226838e-1 7.126797866705e-1 4.054831658686e-1 5.509267546824e-1 2.422978748498e-1 5.605794819207e-1 4.885592938454e-2 4.180325318085e-2 2.214875357968e-3 4.350015156454e-2 4.803178850492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965297641987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159148297970e-1 5.157552901286e-1 4.512354537862e-1 7.763108887058e-1 4.514331608224e-1 4.484807769410e-1 1.559041261804e-1 4.738739063213e-1 4.629917783311e-2 3.229073959026e-2 6.992502512473e-3 3.959517912856e-2 5.121161023998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978980856117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.155329217448e-1 5.235286198985e-1 4.621483400356e-1 7.612763945944e-1 4.764414265171e-1 4.610589711135e-1 1.280231550212e-1 4.599730070839e-1 5.125431055633e-2 3.171613904209e-2 1.031330100377e-2 4.787159296321e-2 4.984267654279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008459809883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983050152467e-1 5.155927475882e-1 4.269023232759e-1 7.694658451355e-1 4.558703904708e-1 4.963254154443e-1 1.689032547249e-1 4.961851163226e-1 5.036135098691e-2 3.604930850838e-2 7.947790716439e-3 3.785699916414e-2 4.869425229837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055772968511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022486031229e-1 5.481201177106e-1 4.452568291678e-1 6.750904208257e-1 4.029674351263e-1 5.525363985454e-1 2.631408482912e-1 5.735485348195e-1 5.354277365837e-2 3.942215984962e-2 2.345073222097e-3 4.582808036662e-2 5.172569380451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031516127036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.127040436715e-1 5.384723122960e-1 4.059132214088e-1 7.250235322036e-1 4.110497605169e-1 5.668174424806e-1 2.551126284902e-1 5.385793721303e-1 5.090091759884e-2 3.971308184910e-2 1.548237823113e-3 3.939915386193e-2 4.628242270553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966331018481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659418284004e-1 5.293652996406e-1 3.810707395704e-1 7.110166471001e-1 4.442109424438e-1 5.687484852709e-1 1.971809398634e-1 4.852903019344e-1 5.008990450169e-2 4.978486455123e-2 4.130788444100e-3 3.460215864606e-2 4.489811811459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003382916229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648743833109e-1 5.331634258501e-1 4.195129507670e-1 7.503826572349e-1 4.444436273954e-1 4.990353132322e-1 1.833623519847e-1 5.176877468826e-1 4.956239640383e-2 3.968675806092e-2 1.028140722104e-2 4.052964752177e-2 5.086025036372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947277034128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983811522507e-1 5.305287544543e-1 4.377077813049e-1 7.403229535472e-1 4.367733598854e-1 5.004002263054e-1 1.571715435988e-1 4.647358367751e-1 4.977360284199e-2 4.784590867157e-2 8.181299127103e-3 2.733170365215e-2 4.812291171380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934898856844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794106158234e-1 5.398224657605e-1 4.228486664189e-1 7.169466366657e-1 4.114944268557e-1 4.920445594470e-1 1.687976025372e-1 5.192356316255e-1 4.949715864574e-2 3.503004272024e-2 6.512165346054e-3 4.287784631314e-2 5.038103868544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995369533722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006188310701e-1 5.204408254322e-1 4.442440539458e-1 7.749329986071e-1 4.559920691223e-1 4.744346910326e-1 1.532660314852e-1 4.819541158904e-1 5.124538051600e-2 3.132737832587e-2 9.151033507037e-3 4.835428297840e-2 4.940784180845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935061732070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813863925648e-1 5.489245731117e-1 4.101834871484e-1 6.961184036321e-1 4.906969854321e-1 5.195780455073e-1 1.615024514654e-1 4.357548156880e-1 4.996216552989e-2 5.241606363015e-2 1.203395862969e-2 2.913855894816e-2 4.736583078182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024326968505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.123902629593e-1 5.396461809426e-1 4.069123969662e-1 7.150715873690e-1 4.018814039613e-1 5.458675998988e-1 2.602100560386e-1 5.567894421974e-1 5.326454094776e-2 4.301365808382e-2 2.041533890087e-3 3.928982990948e-2 4.794847534022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916346125378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029859789538e-1 5.441338044300e-1 4.427930701237e-1 6.966947612928e-1 4.391730763038e-1 4.384862250423e-1 1.552320162231e-1 5.045019831230e-1 4.719230408143e-2 3.567729842723e-2 1.248496846839e-2 4.358198350250e-2 5.340865540591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962040739651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995350761242e-1 5.407258268418e-1 4.665464508195e-1 7.143087749791e-1 4.508424173067e-1 4.489292732969e-1 1.484983120961e-1 4.842735031300e-1 5.281972123078e-2 3.681009932806e-2 1.747264349756e-2 4.945162593160e-2 5.182701506870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979013819433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665124479568e-1 5.443460172209e-1 4.207684329276e-1 7.212637264535e-1 4.362561229781e-1 4.949352380162e-1 1.845640197460e-1 5.167658568783e-1 5.126370341417e-2 4.084816298510e-2 1.249498062399e-2 3.670768624430e-2 5.228742398822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069146472924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990948496814e-1 5.487807105229e-1 4.705169797149e-1 6.811812203269e-1 4.122098573673e-1 5.283900224441e-1 2.753861128878e-1 5.621097214326e-1 5.495512852084e-2 3.726732128925e-2 4.127659731329e-3 4.307940307104e-2 5.204748593398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033604245198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.083976448464e-1 5.424823871301e-1 4.096201459252e-1 7.062135954892e-1 4.147765240070e-1 5.674089037427e-1 2.603018618467e-1 5.415128645541e-1 5.113816330090e-2 4.215715978212e-2 1.866438944149e-3 4.163515417502e-2 4.609340145398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968057024869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629042222548e-1 5.291493059095e-1 3.804154181496e-1 7.112557404166e-1 4.446378640200e-1 5.665419340039e-1 1.984451235726e-1 4.874439510107e-1 4.928244775704e-2 5.045216051218e-2 4.227996723876e-3 3.819161782463e-2 4.510924271352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028557309165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970630242423e-1 5.071194131165e-1 4.304405395782e-1 7.965309973395e-1 4.519654945332e-1 4.962521289131e-1 1.827828175313e-1 4.884402469295e-1 5.050345917242e-2 3.542795770760e-2 7.904768935852e-3 3.660477830004e-2 4.752168286511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929476795657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974321476809e-1 5.391923950607e-1 4.365620150879e-1 7.112028223703e-1 4.413767000267e-1 4.995710565196e-1 1.476800153455e-1 4.691731868402e-1 4.954510145743e-2 4.954855815832e-2 9.856186140163e-3 2.794631345224e-2 5.039029751689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.902493860784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701010033016e-1 5.597135144266e-1 4.203006331678e-1 6.759328973294e-1 4.172420647853e-1 4.848130629722e-1 1.721775704915e-1 5.054666829435e-1 5.116101183511e-2 3.421153856013e-2 1.236935657430e-2 4.790885782302e-2 5.109566657368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965501744050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991707126265e-1 5.375967933889e-1 4.503701673115e-1 7.400995485034e-1 4.769642583105e-1 4.511111367678e-1 1.383102838047e-1 4.730130000819e-1 5.048893318782e-2 3.378411663864e-2 1.318982858647e-2 5.001314765114e-2 5.138981719125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947846936394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.079526815154e-1 5.318120216205e-1 4.340379132061e-1 7.212676839633e-1 4.983172494973e-1 4.999291090234e-1 1.507980402136e-1 4.207775140445e-1 5.133509175331e-2 5.064031109843e-2 1.033360735844e-2 2.480350836651e-2 4.584220473287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017245291636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.233167767902e-1 5.352315472084e-1 3.963742555862e-1 7.391772895425e-1 4.127127873512e-1 5.484009461988e-1 2.407536120681e-1 5.466773575082e-1 4.846946650262e-2 3.827340488801e-2 2.120520821584e-3 3.815323795625e-2 4.758408921393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948844432576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.079777372369e-1 5.283313961032e-1 4.590265196750e-1 7.347977206843e-1 4.451489831970e-1 4.536967604136e-1 1.526320112004e-1 4.853823957381e-1 4.766715564866e-2 3.182028234467e-2 8.541979194923e-3 4.322873808139e-2 5.059275305809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973462508184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.261189579124e-1 5.175214891695e-1 4.683812740709e-1 7.590915907738e-1 4.794768721056e-1 4.479181980562e-1 1.301235631483e-1 4.613191757870e-1 4.903731389767e-2 2.979571705057e-2 8.666868818701e-3 4.506659792074e-2 5.094488947290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019138649171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830070700331e-1 5.155194094659e-1 4.131412951183e-1 7.627463710056e-1 4.494788817915e-1 5.181349886093e-1 1.916770594662e-1 5.049028469392e-1 4.934551837814e-2 3.613815945845e-2 7.318785027584e-3 3.789995657351e-2 4.982830730413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923637602422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873162175001e-1 5.723112899352e-1 4.803105501189e-1 6.634399110951e-1 4.734829946384e-1 4.250484676426e-1 1.471445858118e-1 4.804600198871e-1 4.503459230514e-2 3.635278983334e-2 2.330758067693e-2 4.019801818652e-2 4.923058479045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973765323683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851413775391e-1 5.334205338672e-1 4.567250304003e-1 7.392471514577e-1 4.543708455033e-1 5.030990382183e-1 1.653637456617e-1 4.606287044632e-1 5.126742616329e-2 4.114091280266e-2 9.337654180691e-3 2.982308291802e-2 4.419982050698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006952760610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.572775352863e-1 5.261413593076e-1 4.315133128858e-1 7.497805748272e-1 4.068031464189e-1 5.300993251350e-1 2.024607943599e-1 5.312149410873e-1 4.736518031465e-2 3.427171373065e-2 3.652322838703e-3 3.605630121359e-2 5.031625320466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002986533897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.328231653156e-1 5.341438979765e-1 4.366735693088e-1 7.273558626682e-1 4.018671546345e-1 5.323732063292e-1 2.188228395094e-1 5.426805151592e-1 4.706473544976e-2 4.039101108915e-2 1.643137517197e-3 4.005696695791e-2 4.709047198165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057805783839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.195314577632e-1 5.347610643784e-1 4.444437350709e-1 7.178720963221e-1 4.206524526539e-1 5.340356481971e-1 2.559484225741e-1 5.479178534793e-1 4.826550048788e-2 3.708163747053e-2 3.330999561325e-3 4.371785486395e-2 5.024706101634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995056465764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538266046840e-1 5.227025528104e-1 4.321718487267e-1 7.349984287489e-1 4.282636063604e-1 5.257668830869e-1 2.162886266737e-1 5.058050589501e-1 5.022764835924e-2 4.122405881851e-2 3.337139199446e-3 3.586713016926e-2 4.457687917676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016764176766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340232307449e-1 5.340195872960e-1 4.389535646875e-1 7.458811418502e-1 4.027623736791e-1 5.278050265427e-1 2.113082706608e-1 5.435506243703e-1 4.968538588156e-2 4.135402938296e-2 1.521270924512e-3 3.868578396504e-2 4.721388677999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017313591306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.444484669790e-1 5.317124301439e-1 4.420687611718e-1 7.418418775608e-1 3.901742549879e-1 5.093595818990e-1 2.147258113638e-1 5.605450790126e-1 4.793041834547e-2 3.309884919170e-2 2.679129270114e-3 4.265836708083e-2 5.607056429864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953572620527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780968782423e-1 5.443760662730e-1 4.651354116053e-1 7.185112625010e-1 4.290799066052e-1 4.726869507747e-1 1.689215500566e-1 4.914428054373e-1 5.012805146235e-2 3.475186730510e-2 1.004431204094e-2 4.262612635420e-2 4.777143186930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005294594061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.377186537135e-1 5.284165435390e-1 4.042878979129e-1 7.421024173280e-1 4.267893832999e-1 5.384263912793e-1 2.261179969561e-1 5.273776108108e-1 5.020184303038e-2 3.659215879744e-2 3.096154861279e-3 3.776364405997e-2 4.640389847229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996307176307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.412998145382e-1 5.347435452173e-1 4.171632371807e-1 7.259464306907e-1 4.050691394815e-1 5.383649811402e-1 2.062089327204e-1 5.451543903010e-1 4.787951808603e-2 4.185196897743e-2 1.706805461487e-3 4.121331909609e-2 4.970509341617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298468511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.398003914661e-1 5.322669398694e-1 4.189902051104e-1 7.452936377571e-1 3.902857454264e-1 5.284488654373e-1 2.125688512924e-1 5.549631680813e-1 4.582462175564e-2 3.585050828921e-2 1.720908019049e-3 4.046581446886e-2 5.081881153798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912147041556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974514970385e-1 5.610574086569e-1 4.744355069402e-1 6.703937934398e-1 4.490248060046e-1 4.771457553693e-1 1.462593224373e-1 4.420626103579e-1 5.119203479158e-2 3.595767972468e-2 1.897157716456e-2 4.287350083336e-2 4.532154879738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929433673375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.278690843022e-1 5.555409074254e-1 4.933726172765e-1 6.800724452659e-1 5.167242712892e-1 4.340646200066e-1 1.205256994332e-1 4.184661798955e-1 4.799042801944e-2 4.217689584406e-2 1.919713693534e-2 2.844470410934e-2 4.498868357187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999767553613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665369615814e-1 5.229938946109e-1 4.636381497715e-1 7.473656185443e-1 4.136394913935e-1 4.665392460426e-1 1.980068709100e-1 5.490942601219e-1 4.265563812015e-2 2.508313905506e-2 4.164882833155e-3 4.541754431306e-2 5.463185631574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008187830548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.253565184724e-1 5.380028972101e-1 4.332970420350e-1 7.237755306121e-1 3.988458011274e-1 5.297453316950e-1 2.254601765552e-1 5.551425555415e-1 4.740586441273e-2 3.841595762593e-2 1.534197321144e-3 4.197327288259e-2 4.923268505661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043339899604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.231497331358e-1 5.357677713682e-1 4.302467273750e-1 7.162123704648e-1 4.245483304343e-1 5.397598725893e-1 2.459790933686e-1 5.457526632516e-1 4.933279403375e-2 3.552216755761e-2 2.714052789309e-3 4.288263168615e-2 5.147169154907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984507932552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.430663507337e-1 5.290381499944e-1 4.064287351287e-1 7.275837351403e-1 4.326812998368e-1 5.467191137094e-1 2.185487662298e-1 5.066691366792e-1 5.252711780928e-2 4.061578550337e-2 2.805779648746e-3 3.351643700915e-2 4.430752512873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017140299320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306755152478e-1 5.366547997015e-1 4.421493321288e-1 7.253304194438e-1 4.081765092328e-1 5.315858201895e-1 2.181425935761e-1 5.449702887009e-1 4.879816839330e-2 3.923386626159e-2 1.628786527840e-3 4.243766762258e-2 4.735653229349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018546531246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.433170127508e-1 5.290609147653e-1 4.313344629122e-1 7.545918434528e-1 3.900333096330e-1 5.130457349967e-1 2.198077287616e-1 5.579157157525e-1 4.753848384249e-2 3.413368082742e-2 2.417348370961e-3 4.013198452598e-2 5.521831065455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919092357350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967529217610e-1 5.628311384118e-1 4.824055499052e-1 6.744676541701e-1 4.659223856603e-1 4.578332741776e-1 1.435774022996e-1 4.390624673431e-1 4.925141190104e-2 3.609583205965e-2 2.158349186642e-2 4.355463469334e-2 4.575419310056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996631278984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.466934239107e-1 5.266477046296e-1 4.155405079920e-1 7.345543342175e-1 4.369538354112e-1 5.371951672407e-1 2.199136885574e-1 5.041831516502e-1 5.344631845187e-2 3.939191782220e-2 3.299764629904e-3 3.404786440669e-2 4.476360006411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001491555593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.369289295227e-1 5.354776389493e-1 4.255315942825e-1 7.243006513202e-1 4.018005154754e-1 5.397682094656e-1 2.124829213314e-1 5.442265491512e-1 4.902968525924e-2 4.024076699058e-2 1.639175164742e-3 4.058638922544e-2 4.947852945464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004026289078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.418646073045e-1 5.342124935743e-1 4.306630596363e-1 7.305268806524e-1 4.031396371145e-1 5.252078736905e-1 2.094187789473e-1 5.523587094039e-1 4.755365128066e-2 3.724420200935e-2 1.870544879371e-3 4.130095935216e-2 4.866489123296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962964718780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749194764645e-1 5.367211913821e-1 4.549997487808e-1 7.335036490636e-1 4.258661075004e-1 4.771116152713e-1 1.740628025956e-1 5.028147719827e-1 4.870405053864e-2 3.762831715693e-2 7.765149954785e-3 4.099299991059e-2 4.787483817810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938455233709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156762764558e-1 5.511749544135e-1 4.849293017924e-1 6.972792735871e-1 4.886047541015e-1 4.502077612520e-1 1.302851208499e-1 4.328990327240e-1 4.870765911059e-2 4.595404775267e-2 1.719903300292e-2 2.959184679043e-2 4.594617187591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011625397418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666503235152e-1 5.165753120275e-1 4.520590955036e-1 7.768405433908e-1 4.124066150957e-1 4.819928889386e-1 1.997597892849e-1 5.387653434631e-1 4.396924385411e-2 2.815732851636e-2 3.517327949783e-3 3.921816690485e-2 5.171341897304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015106167172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.216201594328e-1 5.420138003386e-1 4.342797429326e-1 7.104502982845e-1 4.110596435542e-1 5.363610316583e-1 2.256346858061e-1 5.486254280296e-1 4.758910881732e-2 4.071858000741e-2 1.717979326719e-3 4.468344728939e-2 5.035226169409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050338022990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.294268431733e-1 5.319986142346e-1 4.489744704655e-1 7.468366394928e-1 4.159331299846e-1 5.296718209211e-1 2.342395650717e-1 5.387603721344e-1 4.968297064613e-2 3.200887310924e-2 2.981876095813e-3 4.012143288463e-2 4.970141477635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998950171409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.312409456906e-1 5.344324239640e-1 3.955386448602e-1 7.222657242233e-1 4.198485182002e-1 5.456615565806e-1 2.272785021632e-1 5.440208670988e-1 4.827225695970e-2 3.877132727357e-2 2.592093891644e-3 4.107238089511e-2 4.795492960774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023616152204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.209635124458e-1 5.378751665382e-1 4.433675555097e-1 7.231071681571e-1 3.963857294277e-1 5.280644256550e-1 2.332315773140e-1 5.609222804162e-1 4.836870649362e-2 3.946056701763e-2 1.700115768250e-3 4.132937551798e-2 4.883997194301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986484011058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563792253176e-1 5.308531254806e-1 4.726665397719e-1 7.498798534756e-1 3.914830420696e-1 4.242811445844e-1 2.028246421087e-1 5.725715237203e-1 4.417092604347e-2 2.774551557355e-2 3.341014615585e-3 5.014711372778e-2 6.014034456886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985922896408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888042396587e-1 5.174468090912e-1 4.351198355778e-1 7.469728689709e-1 4.270739918826e-1 4.950031645342e-1 1.831545026219e-1 5.164308951465e-1 4.801567299906e-2 3.810619674122e-2 4.684057373824e-3 3.744676891816e-2 4.766389289171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985433332474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.399620290299e-1 5.345580412614e-1 4.047698959468e-1 7.236017089071e-1 4.064158396173e-1 5.383878752344e-1 2.066795709091e-1 5.513776566039e-1 4.967446887022e-2 3.708799674683e-2 1.878392510753e-3 4.231915549823e-2 4.872070133810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013884330498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.444553923467e-1 5.301217877625e-1 4.190788999219e-1 7.567264261252e-1 3.974580994832e-1 5.339392778137e-1 2.096125469588e-1 5.420009143465e-1 4.895148641729e-2 3.724653257080e-2 1.959590560683e-3 3.984623352148e-2 5.248714266876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982687383677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.476163284312e-1 5.300114324098e-1 3.972533699821e-1 7.464794532169e-1 3.905568572459e-1 5.313885113221e-1 2.088563230237e-1 5.581405343546e-1 4.335358890784e-2 3.460406406912e-2 1.829201151682e-3 4.202805681699e-2 5.056966274462e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242852843728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.720637805735e0 1.268959333628e-1 1.537632443713e0 1.410088729056e0 1.673154287216e0 -6.790217304661e-2 -9.758132688721e-2 -9.214848328479e-2 4.267634284615e-3 1.015511824011e-2 5.643920949219e-3 8.304600446520e-3 3.704353943746e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243437962634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.732348098434e0 1.219558857903e-1 1.503114001379e0 1.620229774236e0 1.521817900803e0 -7.260651589442e-2 -1.520439688464e-1 -6.700151083379e-2 5.325905653772e-3 1.004928664688e-2 4.004023275523e-3 1.149247764856e-2 4.752604342258e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.236133297568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.725288897850e0 1.262161498555e-1 1.465837141138e0 1.613195182696e0 1.552623801483e0 -6.560616902430e-2 -1.487646403735e-1 -6.833436284177e-2 5.530896631103e-3 1.039973064790e-2 4.152050541780e-3 1.090918582579e-2 4.685433139326e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.186571062725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.654836170148e0 1.679782175004e-1 1.411605595239e0 1.928115228770e0 1.208745023854e0 -2.648756378480e-2 -2.023125207960e-1 -3.412761320918e-3 8.682173247661e-3 1.245309629772e-2 4.148533304835e-3 1.302835513343e-2 9.191515131929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.206009001895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.667574545030e0 1.579450428998e-1 1.381720172730e0 1.931010657144e0 1.287897375948e0 -3.397646969650e-2 -2.108895900867e-1 -2.126417615225e-2 8.222111728370e-3 1.237299497813e-2 4.054855765768e-3 1.290716778333e-2 8.434313823764e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.216321673589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.684764630871e0 1.493883443674e-1 1.268251950501e0 1.954248693736e0 1.397606963802e0 -2.734599910375e-2 -2.202120142809e-1 -3.465390899289e-2 8.028535002406e-3 1.218304879688e-2 3.406141889430e-3 1.260408295796e-2 8.051204042934e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.898433538874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.317653198206e0 3.558578140887e-1 1.002545995800e0 1.797046117496e0 9.156920069330e-1 2.088508715519e-1 -4.627230915007e-2 2.396528328147e-1 3.001544954999e-2 1.439443766746e-2 1.552767911307e-2 1.653542533544e-2 3.093401946739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.839790303748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.269820548662e0 3.937882585039e-1 1.020022445578e0 1.767874900058e0 7.776236130041e-1 1.932133137859e-1 -1.597527502679e-2 3.187814934286e-1 3.326868506051e-2 1.575558659323e-2 1.645792568064e-2 1.741497786608e-2 3.174383055400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.851468195616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.267656568324e0 3.871933509007e-1 9.961709295433e-1 1.749184199856e0 8.438368574947e-1 2.412761913304e-1 -1.783063621907e-2 2.702526636112e-1 3.120992473011e-2 1.448341969682e-2 1.645108144593e-2 1.801378175153e-2 3.356986315025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.840322702167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.296587648993e0 3.809975046512e-1 1.001036532711e0 1.798515931935e0 7.525078644953e-1 2.031554040776e-1 -2.537264661409e-2 3.177098051763e-1 3.294985325903e-2 1.566241299234e-2 1.646009286032e-2 1.786993722203e-2 3.224236040821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.833684512147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.281895886609e0 3.877778579256e-1 9.893620799272e-1 1.779093640309e0 7.644966265545e-1 2.033473772042e-1 -1.766444879350e-2 3.287895204937e-1 3.401730552244e-2 1.583996174219e-2 1.623357535631e-2 1.814965522857e-2 3.234547406858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995648943892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.400204144819e0 2.987493507645e-1 1.108928763312e0 1.789817168399e0 1.072725661888e0 1.528727947562e-1 -9.516112403017e-2 1.771940797834e-1 2.457949686160e-2 1.481210029294e-2 1.388990587048e-2 1.296083440822e-2 2.407576676683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.776221277341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.086705541826e0 4.617260025681e-1 1.181551322819e0 1.490222492633e0 8.412022041053e-1 2.073038000220e-1 3.813822606245e-2 3.745590703125e-1 2.078042678740e-2 1.319502743211e-2 1.874323760987e-2 1.323629209848e-2 2.885763306419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.863812186898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214398260326e0 4.013846459836e-1 1.146293620188e0 1.641607330750e0 8.963835531811e-1 1.728772738296e-1 -1.943659912795e-2 3.100129979613e-1 2.511488865980e-2 1.464281054780e-2 1.687801522768e-2 1.444904874526e-2 2.920634062530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.890031657186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.332947471872e0 3.579634553082e-1 1.065877767070e0 1.807275070516e0 8.198115432244e-1 1.671230341811e-1 -4.444485342266e-2 2.762934416009e-1 3.003730876588e-2 1.534994824611e-2 1.548939415235e-2 1.638068508901e-2 2.992739058331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.930179365384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.381732760776e0 3.256942069492e-1 1.069191722131e0 1.849737562979e0 8.766985047976e-1 1.671477964732e-1 -6.854496306855e-2 2.265472899797e-1 2.739520383326e-2 1.564106816239e-2 1.534843532282e-2 1.544479650182e-2 2.814498054675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.934322673896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.412097393475e0 3.120432261082e-1 1.026986649601e0 1.871084899628e0 8.939304856705e-1 1.681537792976e-1 -7.389260117111e-2 2.217070915079e-1 2.917862813514e-2 1.532600866147e-2 1.418605987178e-2 1.511971274593e-2 2.840134036399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.922530838064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.313552351448e0 3.473908731334e-1 1.065190390903e0 1.733700284660e0 9.826718042584e-1 1.836905647743e-1 -5.374493862075e-2 2.500728769873e-1 2.772526707626e-2 1.651725645919e-2 1.523717139534e-2 1.377902953345e-2 2.674790605659e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.294167917795e-1" y3="-1.475109466281e-1" z3="-4.661438008208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249750335713e0" y3="4.470485849806e-1" z3="-5.383564686857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.951770724386e-1" y3="2.017558108363e0" z3="1.307776077887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.189617143534e-1" y3="2.859874151161e0" z3="1.064963296020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.581310004757e0" y3="-2.104160216750e-1" z3="1.566625614710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.037419255448e0" y3="6.513745592261e-1" z3="1.794369694865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263297196992e0" y3="2.173509929026e0" z3="1.226684521571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483330622875e0" y3="3.029372309691e0" z3="7.943490912098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.980883992059e0" y3="-1.042246960803e-1" z3="-1.500209308267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.878567467310e0" y3="5.932517001672e-1" z3="1.009301978371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677644439524e0" y3="2.063880681396e0" z3="3.340513535404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.778154068795e0" y3="3.064637448004e0" z3="1.189274194849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.268573763274e0" y3="-1.171883512071e-1" z3="-3.198330247583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123039427486e0" y3="4.954821435113e-1" z3="-5.985092942095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.361369263668e0" y3="1.960847307402e0" z3="1.651314539526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459138056286e0" y3="2.865319368426e0" z3="1.203345958232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.944061952645e0" y3="-2.097326986239e-1" z3="1.547435737171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.383869173088e0" y3="6.528945455400e-1" z3="1.574179234388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598638949357e0" y3="2.165034262773e0" z3="9.871560650927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839378810026e0" y3="3.027835697341e0" z3="6.940701612732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238061207505e1" y3="-9.426013592685e-2" z3="-1.702476328684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.124858872115e1" y3="5.879494111178e-1" z3="1.166783033070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103899305791e1" y3="2.107082782652e0" z3="4.616443148612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219029081873e1" y3="2.892113631352e0" z3="1.236386180127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.463675918627e1" y3="-1.238420010100e-1" z3="-4.765919416271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350953572262e1" y3="5.713083353782e-1" z3="-4.780328373527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353064423641e1" y3="1.903298806719e0" z3="1.673024535574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476493004493e1" y3="2.876017590329e0" z3="1.040153292095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.745090964783e1" y3="-1.553685367817e-1" z3="1.533554633935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571514425318e1" y3="7.859599536976e-1" z3="1.559957216404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594408661726e1" y3="2.206645896934e0" z3="1.066869099429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719256148281e1" y3="3.000253076374e0" z3="6.829538911249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972581226862e1" y3="-1.198805494097e-1" z3="-1.247950916770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.865467671144e1" y3="5.919048512991e-1" z3="1.180160001452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838170576391e1" y3="2.019428649503e0" z3="2.283162723600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948517678325e1" y3="3.169358433636e0" z3="1.123829615283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099907927057e-1" y3="4.358970724826e0" z3="5.048794220634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229837969994e0" y3="5.060870577842e0" z3="4.799613020521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.126566241565e0" y3="6.371588902340e0" z3="-1.551280680151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.053394234354e-2" y3="6.982994722142e0" z3="-3.296573756931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.419024481597e0" y3="4.323423789651e0" z3="-1.152317720262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271170041133e0" y3="4.992480997433e0" z3="-1.099989730076e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.141556944832e0" y3="6.313568622748e0" z3="-1.140928194116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.273652424770e0" y3="6.947136262728e0" z3="1.030459262312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.771214819229e0" y3="4.437829642187e0" z3="1.132523247574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.566577958526e0" y3="4.924004817809e0" z3="-3.614742507973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647159552457e0" y3="6.222890940644e0" z3="1.037378414750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.077224473217e0" y3="6.953431192054e0" z3="1.229781769199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.497612542692e0" y3="4.371207643539e0" z3="6.409216676090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126211142480e0" y3="5.064043312131e0" z3="5.461996350365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.241254267002e0" y3="6.373123087363e0" z3="-1.773764023691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380234393557e0" y3="6.989074233769e0" z3="-3.672052846168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.789858743694e0" y3="4.322682869235e0" z3="-1.133015660580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648218649438e0" y3="4.991059763361e0" z3="-2.782991936283e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.497165268463e0" y3="6.304450533397e0" z3="-2.676243392749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.654218862516e0" y3="6.909637865617e0" z3="1.264659918570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215037216707e1" y3="4.397042604039e0" z3="9.465920261642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094731549849e1" y3="4.908970445831e0" z3="-2.725522882857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109171446900e1" y3="6.215739864036e0" z3="9.722606963501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240575929973e1" y3="6.962080294912e0" z3="7.660924395285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488334418620e1" y3="4.401080973939e0" z3="9.063922996505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349236452013e1" y3="5.106597548876e0" z3="7.556266217720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359097007181e1" y3="6.420039656063e0" z3="-1.432006895470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475486292060e1" y3="6.981569575012e0" z3="-1.696015473962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715726163527e1" y3="4.299537398970e0" z3="-9.295739626600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604679887270e1" y3="4.989124284929e0" z3="-1.801864327365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.585056854342e1" y3="6.279563421151e0" z3="-5.868989356862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696111986528e1" y3="7.146975552812e0" z3="1.741436177504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948819150458e1" y3="4.465555998690e0" z3="1.236516873017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828431561605e1" y3="4.905483702180e0" z3="-6.297689206355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861354354459e1" y3="6.255823234211e0" z3="1.580982220178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.985846412911e1" y3="7.019856686196e0" z3="1.370801816067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.501715815788e-2" y3="8.269588773621e0" z3="1.216377825841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.280658905700e0" y3="9.226429349689e0" z3="7.325421529473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.398389188431e0" y3="1.073436685889e1" z3="7.795956825168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.236063930401e-2" y3="1.152068694182e1" z3="1.113882184666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481047888442e0" y3="8.485847767811e0" z3="4.844539997642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207876835038e0" y3="9.153004948891e0" z3="1.200915680251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336479056093e0" y3="1.081714800686e1" z3="1.489545344964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.570671460404e0" y3="1.133937318713e1" z3="-6.836261054059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915224505064e0" y3="8.504412441916e0" z3="6.897266385917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678208853779e0" y3="9.444591798399e0" z3="1.061874082124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705514586523e0" y3="1.071485406722e1" z3="-2.795998689335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.816219998633e0" y3="1.140963105130e1" z3="-2.777094558072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412396185060e0" y3="8.274500174811e0" z3="1.266411123013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122915101506e0" y3="9.223838842735e0" z3="1.079182209762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.971394464072e0" y3="1.082517747947e1" z3="1.289076473714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414826730399e0" y3="1.151694535859e1" z3="9.227894841514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.790726950839e0" y3="8.509302381156e0" z3="1.058333680398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611648013290e0" y3="9.266357467933e0" z3="5.320414947369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.719520927210e0" y3="1.076564411065e1" z3="6.708281891178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.899445171852e0" y3="1.131587677598e1" z3="-1.851622575076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227341671089e1" y3="8.496032782342e0" z3="4.591181331945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109521741696e1" y3="9.451368967189e0" z3="1.180571248029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104863805759e1" y3="1.072709124984e1" z3="-3.749118622199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213578255018e1" y3="1.143615664640e1" z3="-4.804387558517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479238614166e1" y3="8.259607172783e0" z3="1.179945329572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355781604278e1" y3="9.103942608889e0" z3="1.039152912049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.338973927577e1" y3="1.085823305727e1" z3="1.575423939648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481263002157e1" y3="1.154490308229e1" z3="1.226726847480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715918830226e1" y3="8.600614705730e0" z3="1.388186381461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593845010507e1" y3="9.244684805030e0" z3="3.446745142387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.609806645617e1" y3="1.073935614355e1" z3="5.892636606705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727994771431e1" y3="1.130668359559e1" z3="-2.796097786414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966267698057e1" y3="8.508672456649e0" z3="5.799863299056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843817582824e1" y3="9.390008352314e0" z3="7.317966797265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844405700461e1" y3="1.069860502843e1" z3="-1.462385370127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957518135889e1" y3="1.139269794157e1" z3="-1.548082797602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.510918628134e-2" y3="1.283569827713e1" z3="-4.003741399031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.259015859261e0" y3="1.344567378123e1" z3="-1.149306034693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.291124442214e0" y3="1.476294508519e1" z3="1.604521717304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.260422989727e-1" y3="1.559495178362e1" z3="1.201475537958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442960700609e0" y3="1.266209582736e1" z3="1.448790845856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.148656804107e0" y3="1.337930674771e1" z3="1.713259890200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217509689724e0" y3="1.487689016607e1" z3="1.115719888176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466532707740e0" y3="1.575395383884e1" z3="2.048157702232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.977514274022e0" y3="1.273632171605e1" z3="-2.058528745320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.810001808226e0" y3="1.338057576282e1" z3="1.727896656192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733230530027e0" y3="1.489000454230e1" z3="2.025071839883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956110794838e0" y3="1.560560995224e1" z3="9.800438634205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.297876084482e0" y3="1.283881890839e1" z3="-2.493168376020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122035702990e0" y3="1.345142454874e1" z3="-4.512181200828e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140536090775e0" y3="1.478339966736e1" z3="7.703756644963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.339345631303e0" y3="1.554983301086e1" z3="1.724172756825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799268568713e0" y3="1.264491426241e1" z3="1.699614325866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.524659772949e0" y3="1.340463099275e1" z3="1.236532573583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.564477219803e0" y3="1.487589549907e1" z3="1.723493341285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794853546039e0" y3="1.573590836441e1" z3="1.806631461523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234790902905e1" y3="1.274100220192e1" z3="-2.766044365087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114455814651e1" y3="1.335275271817e1" z3="1.812137461257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104490792965e1" y3="1.489650645789e1" z3="1.898649958764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233588672760e1" y3="1.555282166514e1" z3="1.558840019599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466348137115e1" y3="1.284701979797e1" z3="-6.420728447422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348556188418e1" y3="1.345110642387e1" z3="-4.907117832742e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351888025200e1" y3="1.478328547263e1" z3="9.353640273874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469910361018e1" y3="1.561821977678e1" z3="8.594668707879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720856855201e1" y3="1.266002445258e1" z3="1.620495181165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589928205965e1" y3="1.340633160490e1" z3="1.565005341456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591583544047e1" y3="1.491515148693e1" z3="2.067517560152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720203810336e1" y3="1.574519391672e1" z3="1.774010700809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971409122922e1" y3="1.272003851136e1" z3="-2.747368558629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854525767565e1" y3="1.338812736842e1" z3="1.707974166459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851028058056e1" y3="1.491883180060e1" z3="1.966546001732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969948689727e1" y3="1.563613620636e1" z3="6.976387669322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.372039575824e-3" y3="1.710208105184e1" z3="2.207682875025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.305349002769e0" y3="1.784654086099e1" z3="2.224068288846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243877051647e0" y3="1.920408398242e1" z3="-4.772954333464e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.040076897767e-2" y3="1.981668923864e1" z3="-3.064572568964e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444821161485e0" y3="1.710529925818e1" z3="-5.330039499463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282157088101e0" y3="1.778768872463e1" z3="-5.323420169637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187528718629e0" y3="1.912814175672e1" z3="-8.034243070128e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452854060359e0" y3="1.969245529548e1" z3="-2.768772063186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.780441164174e0" y3="1.705616659962e1" z3="2.177167212480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.622220827301e0" y3="1.778065214009e1" z3="-2.201194177617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710081834639e0" y3="1.914058437964e1" z3="-6.944786166343e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.891797404062e0" y3="1.983588271544e1" z3="-4.392543545081e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.446100659777e0" y3="1.700422777099e1" z3="1.993332267803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.080967274829e0" y3="1.780421676366e1" z3="2.727369770409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144043835238e0" y3="1.926719532857e1" z3="-5.642132488804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380718503251e0" y3="1.982624809534e1" z3="-1.181702175388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822778179204e0" y3="1.710795535747e1" z3="-4.672146293476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663193209295e0" y3="1.779540293919e1" z3="-5.283434479735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.560667661992e0" y3="1.913157142718e1" z3="-1.217581267604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815269647931e0" y3="1.968906104788e1" z3="-2.244374494537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221100114305e1" y3="1.701879845830e1" z3="2.038187814871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.098891320566e1" y3="1.779346112812e1" z3="-5.008358708746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107791503532e1" y3="1.913461647633e1" z3="-1.005495214734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226945433188e1" y3="1.983476745071e1" z3="-8.951442930370e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486786411779e1" y3="1.706366532847e1" z3="1.971865417338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359087188744e1" y3="1.780797590213e1" z3="2.365130015178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350682540654e1" y3="1.923496122801e1" z3="-4.172281968501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475072940672e1" y3="1.982201522572e1" z3="-1.120877708820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720208253131e1" y3="1.710946818896e1" z3="-4.692910975628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602268794634e1" y3="1.777544029887e1" z3="-1.102882420518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592347767962e1" y3="1.913429159041e1" z3="-9.884479021410e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716786432294e1" y3="1.964382941977e1" z3="-4.671039715466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957850538189e1" y3="1.707350571848e1" z3="1.076732560823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840181277827e1" y3="1.776288268140e1" z3="9.399440071574e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845330044494e1" y3="1.913344850607e1" z3="1.286238866353e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963042926111e1" y3="1.982572353557e1" z3="-9.471453689584e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.196018474080e-1" y3="1.635854778564e1" z3="-1.423646353464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.278412415767e0" y3="1.667012636715e1" z3="-1.346268487070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.326676686621e1" y3="1.662846796338e1" z3="-1.360574655137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.383645987534e0" y3="1.428421968085e1" z3="-1.172358721309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.982113262148e0" y3="1.424931003052e1" z3="-1.192301221837e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.712937323968e1" y3="1.419712637521e1" z3="-1.182726006684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.164766704162e-1" y3="9.894818880172e0" z3="-6.307404682057e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.242996565580e0" y3="9.777995660929e0" z3="-6.187799742843e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.449257393660e1" y3="9.913472453044e0" z3="-5.986085586176e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.711240729171e0" y3="7.861789886832e0" z3="-6.098740309913e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095128516137e1" y3="7.919386218157e0" z3="-5.936105275473e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.821076303291e1" y3="7.540970608841e0" z3="-7.273577976280e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.482774581378e0" y3="3.088413079342e0" z3="-6.403140257838e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.973082162069e0" y3="3.174780212120e0" z3="-6.780675171090e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354826718576e1" y3="3.360385645728e0" z3="-6.571592801635e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.302487961144e0" y3="1.355497229972e0" z3="-6.906768926278e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.708646055301e0" y3="1.340040235376e0" z3="-6.761851468580e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.694735002218e1" y3="1.147858789863e0" z3="-6.872629429746e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1294,-.1475,-.0466;-1.2498,.447,-.0538;-.8952,2.0176,.1308;.119,2.8599,.1065;2.5813,-.2104,.1567;1.0374,.6514,.1794;1.2633,2.1735,.1227;2.4833,3.0294,.0794;4.9809,-.1042,-.015;3.8786,.5933,.1009;3.6776,2.0639,.0334;4.7782,3.0646,.1189;7.2686,-.1172,-.032;6.123,.4955,-.0599;6.3614,1.9608,.1651;7.4591,2.8653,.1203;9.9441,-.2097,.1547;8.3839,.6529,.1574;8.5986,2.165,.0987;9.8394,3.0278,.0694;12.3806,-.0943,-.017;11.2486,.5879,.1167;11.039,2.1071,.0462;12.1903,2.8921,.1236;14.6368,-.1238,-.0477;13.5095,.5713,-.0478;13.5306,1.9033,.1673;14.7649,2.876,.104;17.4509,-.1554,.1534;15.7151,.786,.156;15.9441,2.2066,.1067;17.1926,3.0003,.0683;19.7258,-.1199,-.0125;18.6547,.5919,.118;18.3817,2.0194,.0228;19.4852,3.1694,.1124;.11,4.359,.0505;-1.2298,5.0609,.048;-1.1266,6.3716,-.0155;.0105,6.983,-.033;2.419,4.3234,-.0115;1.2712,4.9925,-.0011;1.1416,6.3136,-.0114;2.2737,6.9471,.103;4.7712,4.4378,.1133;3.5666,4.924,-.0361;3.6472,6.2229,.1037;5.0772,6.9534,.123;7.4976,4.3712,.0641;6.1262,5.064,.0546;6.2413,6.3731,-.0177;7.3802,6.9891,-.0367;9.7899,4.3227,-.0113;8.6482,4.9911,-.0028;8.4972,6.3045,-.0268;9.6542,6.9096,.1265;12.1504,4.397,.0947;10.9473,4.909,-.0273;11.0917,6.2157,.0972;12.4058,6.9621,.0766;14.8833,4.4011,.0906;13.4924,5.1066,.0756;13.591,6.42,-.0143;14.7549,6.9816,-.017;17.1573,4.2995,-.0093;16.0468,4.9891,-.018;15.8506,6.2796,-.0587;16.9611,7.147,.1741;19.4882,4.4656,.1237;18.2843,4.9055,-.063;18.6135,6.2558,.1581;19.8585,7.0199,.1371;-.065,8.2696,.1216;-1.2807,9.2264,.0733;-1.3984,10.7344,.078;-.0624,11.5207,.1114;2.481,8.4858,.0484;1.2079,9.153,.1201;1.3365,10.8171,.149;2.5707,11.3394,-.0684;4.9152,8.5044,.069;3.6782,9.4446,.1062;3.7055,10.7149,-.028;4.8162,11.4096,-.0278;7.4124,8.2745,.1266;6.1229,9.2238,.1079;5.9714,10.8252,.1289;7.4148,11.5169,.0923;9.7907,8.5093,.1058;8.6116,9.2664,.0532;8.7195,10.7656,.0671;9.8994,11.3159,-.0185;12.2734,8.496,.0459;11.0952,9.4514,.1181;11.0486,10.7271,-.0375;12.1358,11.4362,-.048;14.7924,8.2596,.118;13.5578,9.1039,.1039;13.3897,10.8582,.1575;14.8126,11.5449,.1227;17.1592,8.6006,.1388;15.9385,9.2447,.0345;16.0981,10.7394,.0589;17.2799,11.3067,-.028;19.6627,8.5087,.058;18.4382,9.39,.0732;18.4441,10.6986,-.0146;19.5752,11.3927,-.0155;-.0851,12.8357,-.04;-1.259,13.4457,-.0115;-1.2911,14.7629,.1605;-.126,15.595,.1201;2.443,12.6621,.1449;1.1487,13.3793,.1713;1.2175,14.8769,.1116;2.4665,15.754,.2048;4.9775,12.7363,-.0206;3.81,13.3806,.1728;3.7332,14.89,.2025;4.9561,15.6056,.098;7.2979,12.8388,-.0249;6.122,13.4514,-.0045;6.1405,14.7834,.077;7.3393,15.5498,.1724;9.7993,12.6449,.17;8.5247,13.4046,.1237;8.5645,14.8759,.1723;9.7949,15.7359,.1807;12.3479,12.741,-.0277;11.1446,13.3528,.1812;11.0449,14.8965,.1899;12.3359,15.5528,.1559;14.6635,12.847,-.0642;13.4856,13.4511,-.0049;13.5189,14.7833,.0935;14.6991,15.6182,.0859;17.2086,12.66,.162;15.8993,13.4063,.1565;15.9158,14.9152,.2068;17.202,15.7452,.1774;19.7141,12.72,-.0275;18.5453,13.3881,.1708;18.5103,14.9188,.1967;19.6995,15.6361,.0698;-.0094,17.1021,.2208;-1.3053,17.8465,.2224;-1.2439,19.2041,-.0048;.0104,19.8167,-.0031;2.4448,17.1053,-.0533;1.2822,17.7877,-.0532;1.1875,19.1281,-.008;2.4529,19.6925,-.0277;4.7804,17.0562,.2177;3.6222,17.7807,-.022;3.7101,19.1406,-.0069;4.8918,19.8359,-.0044;7.4461,17.0042,.1993;6.081,17.8042,.2727;6.144,19.2672,-.0564;7.3807,19.8262,-.0118;9.8228,17.108,-.0467;8.6632,17.7954,-.0528;8.5607,19.1316,-.0122;9.8153,19.6891,-.0224;12.211,17.0188,.2038;10.9889,17.7935,-.0501;11.0779,19.1346,-.0101;12.2695,19.8348,-.009;14.8679,17.0637,.1972;13.5909,17.808,.2365;13.5068,19.235,-.0417;14.7507,19.822,-.0112;17.2021,17.1095,-.0469;16.0227,17.7754,-.011;15.9235,19.1343,-.0099;17.1679,19.6438,-.0467;19.5785,17.0735,.1077;18.4018,17.7629,.0094;18.4533,19.1334,.0013;19.6304,19.8257,-.0095;-.7196,16.3585,-1.4236;6.2784,16.6701,-1.3463;13.2668,16.6285,-1.3606;2.3836,14.2842,-1.1724;9.9821,14.2493,-1.1923;17.1294,14.1971,-1.1827;.2165,9.8948,-.6307;7.243,9.778,-.6188;14.4926,9.9135,-.5986;3.7112,7.8618,-.6099;10.9513,7.9194,-.5936;18.2108,7.541,-.7274;-1.4828,3.0884,-.6403;5.9731,3.1748,-.6781;13.5483,3.3604,-.6572;2.3025,1.3555,-.6907;9.7086,1.34,-.6762;16.9474,1.1479,-.6873;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="15">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.294167917795e-1" y3="-1.475109466281e-1" z3="-4.661438008208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249750335713e0" y3="4.470485849806e-1" z3="-5.383564686857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.951770724386e-1" y3="2.017558108363e0" z3="1.307776077887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.189617143534e-1" y3="2.859874151161e0" z3="1.064963296020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.581310004757e0" y3="-2.104160216750e-1" z3="1.566625614710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.037419255448e0" y3="6.513745592261e-1" z3="1.794369694865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263297196992e0" y3="2.173509929026e0" z3="1.226684521571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483330622875e0" y3="3.029372309691e0" z3="7.943490912098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.980883992059e0" y3="-1.042246960803e-1" z3="-1.500209308267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.878567467310e0" y3="5.932517001672e-1" z3="1.009301978371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677644439524e0" y3="2.063880681396e0" z3="3.340513535404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.778154068795e0" y3="3.064637448004e0" z3="1.189274194849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.268573763274e0" y3="-1.171883512071e-1" z3="-3.198330247583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123039427486e0" y3="4.954821435113e-1" z3="-5.985092942095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.361369263668e0" y3="1.960847307402e0" z3="1.651314539526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459138056286e0" y3="2.865319368426e0" z3="1.203345958232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.944061952645e0" y3="-2.097326986239e-1" z3="1.547435737171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.383869173088e0" y3="6.528945455400e-1" z3="1.574179234388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598638949357e0" y3="2.165034262773e0" z3="9.871560650927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839378810026e0" y3="3.027835697341e0" z3="6.940701612732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238061207505e1" y3="-9.426013592685e-2" z3="-1.702476328684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.124858872115e1" y3="5.879494111178e-1" z3="1.166783033070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103899305791e1" y3="2.107082782652e0" z3="4.616443148612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219029081873e1" y3="2.892113631352e0" z3="1.236386180127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.463675918627e1" y3="-1.238420010100e-1" z3="-4.765919416271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350953572262e1" y3="5.713083353782e-1" z3="-4.780328373527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353064423641e1" y3="1.903298806719e0" z3="1.673024535574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476493004493e1" y3="2.876017590329e0" z3="1.040153292095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.745090964783e1" y3="-1.553685367817e-1" z3="1.533554633935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571514425318e1" y3="7.859599536976e-1" z3="1.559957216404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594408661726e1" y3="2.206645896934e0" z3="1.066869099429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719256148281e1" y3="3.000253076374e0" z3="6.829538911249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972581226862e1" y3="-1.198805494097e-1" z3="-1.247950916770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.865467671144e1" y3="5.919048512991e-1" z3="1.180160001452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838170576391e1" y3="2.019428649503e0" z3="2.283162723600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948517678325e1" y3="3.169358433636e0" z3="1.123829615283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099907927057e-1" y3="4.358970724826e0" z3="5.048794220634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229837969994e0" y3="5.060870577842e0" z3="4.799613020521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.126566241565e0" y3="6.371588902340e0" z3="-1.551280680151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.053394234354e-2" y3="6.982994722142e0" z3="-3.296573756931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.419024481597e0" y3="4.323423789651e0" z3="-1.152317720262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271170041133e0" y3="4.992480997433e0" z3="-1.099989730076e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.141556944832e0" y3="6.313568622748e0" z3="-1.140928194116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.273652424770e0" y3="6.947136262728e0" z3="1.030459262312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.771214819229e0" y3="4.437829642187e0" z3="1.132523247574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.566577958526e0" y3="4.924004817809e0" z3="-3.614742507973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647159552457e0" y3="6.222890940644e0" z3="1.037378414750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.077224473217e0" y3="6.953431192054e0" z3="1.229781769199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.497612542692e0" y3="4.371207643539e0" z3="6.409216676090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126211142480e0" y3="5.064043312131e0" z3="5.461996350365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.241254267002e0" y3="6.373123087363e0" z3="-1.773764023691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380234393557e0" y3="6.989074233769e0" z3="-3.672052846168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.789858743694e0" y3="4.322682869235e0" z3="-1.133015660580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648218649438e0" y3="4.991059763361e0" z3="-2.782991936283e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.497165268463e0" y3="6.304450533397e0" z3="-2.676243392749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.654218862516e0" y3="6.909637865617e0" z3="1.264659918570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215037216707e1" y3="4.397042604039e0" z3="9.465920261642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094731549849e1" y3="4.908970445831e0" z3="-2.725522882857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109171446900e1" y3="6.215739864036e0" z3="9.722606963501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240575929973e1" y3="6.962080294912e0" z3="7.660924395285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488334418620e1" y3="4.401080973939e0" z3="9.063922996505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349236452013e1" y3="5.106597548876e0" z3="7.556266217720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359097007181e1" y3="6.420039656063e0" z3="-1.432006895470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475486292060e1" y3="6.981569575012e0" z3="-1.696015473962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715726163527e1" y3="4.299537398970e0" z3="-9.295739626600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604679887270e1" y3="4.989124284929e0" z3="-1.801864327365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.585056854342e1" y3="6.279563421151e0" z3="-5.868989356862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696111986528e1" y3="7.146975552812e0" z3="1.741436177504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.948819150458e1" y3="4.465555998690e0" z3="1.236516873017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828431561605e1" y3="4.905483702180e0" z3="-6.297689206355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861354354459e1" y3="6.255823234211e0" z3="1.580982220178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.985846412911e1" y3="7.019856686196e0" z3="1.370801816067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.501715815788e-2" y3="8.269588773621e0" z3="1.216377825841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.280658905700e0" y3="9.226429349689e0" z3="7.325421529473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.398389188431e0" y3="1.073436685889e1" z3="7.795956825168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.236063930401e-2" y3="1.152068694182e1" z3="1.113882184666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481047888442e0" y3="8.485847767811e0" z3="4.844539997642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207876835038e0" y3="9.153004948891e0" z3="1.200915680251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336479056093e0" y3="1.081714800686e1" z3="1.489545344964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.570671460404e0" y3="1.133937318713e1" z3="-6.836261054059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915224505064e0" y3="8.504412441916e0" z3="6.897266385917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678208853779e0" y3="9.444591798399e0" z3="1.061874082124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705514586523e0" y3="1.071485406722e1" z3="-2.795998689335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.816219998633e0" y3="1.140963105130e1" z3="-2.777094558072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412396185060e0" y3="8.274500174811e0" z3="1.266411123013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122915101506e0" y3="9.223838842735e0" z3="1.079182209762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.971394464072e0" y3="1.082517747947e1" z3="1.289076473714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414826730399e0" y3="1.151694535859e1" z3="9.227894841514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.790726950839e0" y3="8.509302381156e0" z3="1.058333680398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611648013290e0" y3="9.266357467933e0" z3="5.320414947369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.719520927210e0" y3="1.076564411065e1" z3="6.708281891178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.899445171852e0" y3="1.131587677598e1" z3="-1.851622575076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227341671089e1" y3="8.496032782342e0" z3="4.591181331945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109521741696e1" y3="9.451368967189e0" z3="1.180571248029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104863805759e1" y3="1.072709124984e1" z3="-3.749118622199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213578255018e1" y3="1.143615664640e1" z3="-4.804387558517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479238614166e1" y3="8.259607172783e0" z3="1.179945329572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355781604278e1" y3="9.103942608889e0" z3="1.039152912049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.338973927577e1" y3="1.085823305727e1" z3="1.575423939648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481263002157e1" y3="1.154490308229e1" z3="1.226726847480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715918830226e1" y3="8.600614705730e0" z3="1.388186381461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593845010507e1" y3="9.244684805030e0" z3="3.446745142387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.609806645617e1" y3="1.073935614355e1" z3="5.892636606705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727994771431e1" y3="1.130668359559e1" z3="-2.796097786414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966267698057e1" y3="8.508672456649e0" z3="5.799863299056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843817582824e1" y3="9.390008352314e0" z3="7.317966797265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844405700461e1" y3="1.069860502843e1" z3="-1.462385370127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957518135889e1" y3="1.139269794157e1" z3="-1.548082797602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.510918628134e-2" y3="1.283569827713e1" z3="-4.003741399031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.259015859261e0" y3="1.344567378123e1" z3="-1.149306034693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.291124442214e0" y3="1.476294508519e1" z3="1.604521717304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.260422989727e-1" y3="1.559495178362e1" z3="1.201475537958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442960700609e0" y3="1.266209582736e1" z3="1.448790845856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.148656804107e0" y3="1.337930674771e1" z3="1.713259890200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217509689724e0" y3="1.487689016607e1" z3="1.115719888176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466532707740e0" y3="1.575395383884e1" z3="2.048157702232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.977514274022e0" y3="1.273632171605e1" z3="-2.058528745320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.810001808226e0" y3="1.338057576282e1" z3="1.727896656192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733230530027e0" y3="1.489000454230e1" z3="2.025071839883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956110794838e0" y3="1.560560995224e1" z3="9.800438634205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.297876084482e0" y3="1.283881890839e1" z3="-2.493168376020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122035702990e0" y3="1.345142454874e1" z3="-4.512181200828e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140536090775e0" y3="1.478339966736e1" z3="7.703756644963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.339345631303e0" y3="1.554983301086e1" z3="1.724172756825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799268568713e0" y3="1.264491426241e1" z3="1.699614325866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.524659772949e0" y3="1.340463099275e1" z3="1.236532573583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.564477219803e0" y3="1.487589549907e1" z3="1.723493341285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794853546039e0" y3="1.573590836441e1" z3="1.806631461523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234790902905e1" y3="1.274100220192e1" z3="-2.766044365087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114455814651e1" y3="1.335275271817e1" z3="1.812137461257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104490792965e1" y3="1.489650645789e1" z3="1.898649958764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233588672760e1" y3="1.555282166514e1" z3="1.558840019599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466348137115e1" y3="1.284701979797e1" z3="-6.420728447422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348556188418e1" y3="1.345110642387e1" z3="-4.907117832742e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351888025200e1" y3="1.478328547263e1" z3="9.353640273874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469910361018e1" y3="1.561821977678e1" z3="8.594668707879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720856855201e1" y3="1.266002445258e1" z3="1.620495181165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589928205965e1" y3="1.340633160490e1" z3="1.565005341456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591583544047e1" y3="1.491515148693e1" z3="2.067517560152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720203810336e1" y3="1.574519391672e1" z3="1.774010700809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971409122922e1" y3="1.272003851136e1" z3="-2.747368558629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854525767565e1" y3="1.338812736842e1" z3="1.707974166459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851028058056e1" y3="1.491883180060e1" z3="1.966546001732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969948689727e1" y3="1.563613620636e1" z3="6.976387669322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.372039575824e-3" y3="1.710208105184e1" z3="2.207682875025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.305349002769e0" y3="1.784654086099e1" z3="2.224068288846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243877051647e0" y3="1.920408398242e1" z3="-4.772954333464e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.040076897767e-2" y3="1.981668923864e1" z3="-3.064572568964e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444821161485e0" y3="1.710529925818e1" z3="-5.330039499463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282157088101e0" y3="1.778768872463e1" z3="-5.323420169637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187528718629e0" y3="1.912814175672e1" z3="-8.034243070128e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452854060359e0" y3="1.969245529548e1" z3="-2.768772063186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.780441164174e0" y3="1.705616659962e1" z3="2.177167212480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.622220827301e0" y3="1.778065214009e1" z3="-2.201194177617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710081834639e0" y3="1.914058437964e1" z3="-6.944786166343e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.891797404062e0" y3="1.983588271544e1" z3="-4.392543545081e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.446100659777e0" y3="1.700422777099e1" z3="1.993332267803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.080967274829e0" y3="1.780421676366e1" z3="2.727369770409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144043835238e0" y3="1.926719532857e1" z3="-5.642132488804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380718503251e0" y3="1.982624809534e1" z3="-1.181702175388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822778179204e0" y3="1.710795535747e1" z3="-4.672146293476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663193209295e0" y3="1.779540293919e1" z3="-5.283434479735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.560667661992e0" y3="1.913157142718e1" z3="-1.217581267604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815269647931e0" y3="1.968906104788e1" z3="-2.244374494537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221100114305e1" y3="1.701879845830e1" z3="2.038187814871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.098891320566e1" y3="1.779346112812e1" z3="-5.008358708746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107791503532e1" y3="1.913461647633e1" z3="-1.005495214734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226945433188e1" y3="1.983476745071e1" z3="-8.951442930370e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486786411779e1" y3="1.706366532847e1" z3="1.971865417338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359087188744e1" y3="1.780797590213e1" z3="2.365130015178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350682540654e1" y3="1.923496122801e1" z3="-4.172281968501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475072940672e1" y3="1.982201522572e1" z3="-1.120877708820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720208253131e1" y3="1.710946818896e1" z3="-4.692910975628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602268794634e1" y3="1.777544029887e1" z3="-1.102882420518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592347767962e1" y3="1.913429159041e1" z3="-9.884479021410e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716786432294e1" y3="1.964382941977e1" z3="-4.671039715466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957850538189e1" y3="1.707350571848e1" z3="1.076732560823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840181277827e1" y3="1.776288268140e1" z3="9.399440071574e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845330044494e1" y3="1.913344850607e1" z3="1.286238866353e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963042926111e1" y3="1.982572353557e1" z3="-9.471453689584e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.196018474080e-1" y3="1.635854778564e1" z3="-1.423646353464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.278412415767e0" y3="1.667012636715e1" z3="-1.346268487070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.326676686621e1" y3="1.662846796338e1" z3="-1.360574655137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.383645987534e0" y3="1.428421968085e1" z3="-1.172358721309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.982113262148e0" y3="1.424931003052e1" z3="-1.192301221837e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.712937323968e1" y3="1.419712637521e1" z3="-1.182726006684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.164766704162e-1" y3="9.894818880172e0" z3="-6.307404682057e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.242996565580e0" y3="9.777995660929e0" z3="-6.187799742843e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.449257393660e1" y3="9.913472453044e0" z3="-5.986085586176e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.711240729171e0" y3="7.861789886832e0" z3="-6.098740309913e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.095128516137e1" y3="7.919386218157e0" z3="-5.936105275473e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.821076303291e1" y3="7.540970608841e0" z3="-7.273577976280e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.482774581378e0" y3="3.088413079342e0" z3="-6.403140257838e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.973082162069e0" y3="3.174780212120e0" z3="-6.780675171090e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354826718576e1" y3="3.360385645728e0" z3="-6.571592801635e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.302487961144e0" y3="1.355497229972e0" z3="-6.906768926278e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.708646055301e0" y3="1.340040235376e0" z3="-6.761851468580e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.694735002218e1" y3="1.147858789863e0" z3="-6.872629429746e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1294,-.1475,-.0466;-1.2498,.447,-.0538;-.8952,2.0176,.1308;.119,2.8599,.1065;2.5813,-.2104,.1567;1.0374,.6514,.1794;1.2633,2.1735,.1227;2.4833,3.0294,.0794;4.9809,-.1042,-.015;3.8786,.5933,.1009;3.6776,2.0639,.0334;4.7782,3.0646,.1189;7.2686,-.1172,-.032;6.123,.4955,-.0599;6.3614,1.9608,.1651;7.4591,2.8653,.1203;9.9441,-.2097,.1547;8.3839,.6529,.1574;8.5986,2.165,.0987;9.8394,3.0278,.0694;12.3806,-.0943,-.017;11.2486,.5879,.1167;11.039,2.1071,.0462;12.1903,2.8921,.1236;14.6368,-.1238,-.0477;13.5095,.5713,-.0478;13.5306,1.9033,.1673;14.7649,2.876,.104;17.4509,-.1554,.1534;15.7151,.786,.156;15.9441,2.2066,.1067;17.1926,3.0003,.0683;19.7258,-.1199,-.0125;18.6547,.5919,.118;18.3817,2.0194,.0228;19.4852,3.1694,.1124;.11,4.359,.0505;-1.2298,5.0609,.048;-1.1266,6.3716,-.0155;.0105,6.983,-.033;2.419,4.3234,-.0115;1.2712,4.9925,-.0011;1.1416,6.3136,-.0114;2.2737,6.9471,.103;4.7712,4.4378,.1133;3.5666,4.924,-.0361;3.6472,6.2229,.1037;5.0772,6.9534,.123;7.4976,4.3712,.0641;6.1262,5.064,.0546;6.2413,6.3731,-.0177;7.3802,6.9891,-.0367;9.7899,4.3227,-.0113;8.6482,4.9911,-.0028;8.4972,6.3045,-.0268;9.6542,6.9096,.1265;12.1504,4.397,.0947;10.9473,4.909,-.0273;11.0917,6.2157,.0972;12.4058,6.9621,.0766;14.8833,4.4011,.0906;13.4924,5.1066,.0756;13.591,6.42,-.0143;14.7549,6.9816,-.017;17.1573,4.2995,-.0093;16.0468,4.9891,-.018;15.8506,6.2796,-.0587;16.9611,7.147,.1741;19.4882,4.4656,.1237;18.2843,4.9055,-.063;18.6135,6.2558,.1581;19.8585,7.0199,.1371;-.065,8.2696,.1216;-1.2807,9.2264,.0733;-1.3984,10.7344,.078;-.0624,11.5207,.1114;2.481,8.4858,.0484;1.2079,9.153,.1201;1.3365,10.8171,.149;2.5707,11.3394,-.0684;4.9152,8.5044,.069;3.6782,9.4446,.1062;3.7055,10.7149,-.028;4.8162,11.4096,-.0278;7.4124,8.2745,.1266;6.1229,9.2238,.1079;5.9714,10.8252,.1289;7.4148,11.5169,.0923;9.7907,8.5093,.1058;8.6116,9.2664,.0532;8.7195,10.7656,.0671;9.8994,11.3159,-.0185;12.2734,8.496,.0459;11.0952,9.4514,.1181;11.0486,10.7271,-.0375;12.1358,11.4362,-.048;14.7924,8.2596,.118;13.5578,9.1039,.1039;13.3897,10.8582,.1575;14.8126,11.5449,.1227;17.1592,8.6006,.1388;15.9385,9.2447,.0345;16.0981,10.7394,.0589;17.2799,11.3067,-.028;19.6627,8.5087,.058;18.4382,9.39,.0732;18.4441,10.6986,-.0146;19.5752,11.3927,-.0155;-.0851,12.8357,-.04;-1.259,13.4457,-.0115;-1.2911,14.7629,.1605;-.126,15.595,.1201;2.443,12.6621,.1449;1.1487,13.3793,.1713;1.2175,14.8769,.1116;2.4665,15.754,.2048;4.9775,12.7363,-.0206;3.81,13.3806,.1728;3.7332,14.89,.2025;4.9561,15.6056,.098;7.2979,12.8388,-.0249;6.122,13.4514,-.0045;6.1405,14.7834,.077;7.3393,15.5498,.1724;9.7993,12.6449,.17;8.5247,13.4046,.1237;8.5645,14.8759,.1723;9.7949,15.7359,.1807;12.3479,12.741,-.0277;11.1446,13.3528,.1812;11.0449,14.8965,.1899;12.3359,15.5528,.1559;14.6635,12.847,-.0642;13.4856,13.4511,-.0049;13.5189,14.7833,.0935;14.6991,15.6182,.0859;17.2086,12.66,.162;15.8993,13.4063,.1565;15.9158,14.9152,.2068;17.202,15.7452,.1774;19.7141,12.72,-.0275;18.5453,13.3881,.1708;18.5103,14.9188,.1967;19.6995,15.6361,.0698;-.0094,17.1021,.2208;-1.3053,17.8465,.2224;-1.2439,19.2041,-.0048;.0104,19.8167,-.0031;2.4448,17.1053,-.0533;1.2822,17.7877,-.0532;1.1875,19.1281,-.008;2.4529,19.6925,-.0277;4.7804,17.0562,.2177;3.6222,17.7807,-.022;3.7101,19.1406,-.0069;4.8918,19.8359,-.0044;7.4461,17.0042,.1993;6.081,17.8042,.2727;6.144,19.2672,-.0564;7.3807,19.8262,-.0118;9.8228,17.108,-.0467;8.6632,17.7954,-.0528;8.5607,19.1316,-.0122;9.8153,19.6891,-.0224;12.211,17.0188,.2038;10.9889,17.7935,-.0501;11.0779,19.1346,-.0101;12.2695,19.8348,-.009;14.8679,17.0637,.1972;13.5909,17.808,.2365;13.5068,19.235,-.0417;14.7507,19.822,-.0112;17.2021,17.1095,-.0469;16.0227,17.7754,-.011;15.9235,19.1343,-.0099;17.1679,19.6438,-.0467;19.5785,17.0735,.1077;18.4018,17.7629,.0094;18.4533,19.1334,.0013;19.6304,19.8257,-.0095;-.7196,16.3585,-1.4236;6.2784,16.6701,-1.3463;13.2668,16.6285,-1.3606;2.3836,14.2842,-1.1724;9.9821,14.2493,-1.1923;17.1294,14.1971,-1.1827;.2165,9.8948,-.6307;7.243,9.778,-.6188;14.4926,9.9135,-.5986;3.7112,7.8618,-.6099;10.9513,7.9194,-.5936;18.2108,7.541,-.7274;-1.4828,3.0884,-.6403;5.9731,3.1748,-.6781;13.5483,3.3604,-.6572;2.3025,1.3555,-.6907;9.7086,1.34,-.6762;16.9474,1.1479,-.6873;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36217.6888378</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35572.9333973</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6884398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-90905.8124101</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-31139.3928294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-21.5511400</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35910.7074076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35585.5306660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9254446</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.4987459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.5373589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9076594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0317365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35603.7188940</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0542320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0874124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35608.7343696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0590104</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.1813481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35615.9365772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2009288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35695.7394163</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35621.0274385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1087902</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.0404801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35623.2098988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1878557</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35690.3248604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35628.0365851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1712545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35687.0163668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35633.6347115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2257090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35682.1895161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35642.8096352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2398570</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35678.4904061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35650.7367259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2821776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35676.2797531</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35654.4621449</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3208193</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35672.6619997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35661.7018292</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3726887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35671.1657431</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35664.5457284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3693271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.6831854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35665.3428513</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3792748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.8339833</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35666.9978462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3954829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.4867566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35667.6779753</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3929778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.2931701</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.1395132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4011697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.9013201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.9868138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3999076</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.6683781</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.5075700</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4047731</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.6577437</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.5863205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4040730</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.5086078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.9613460</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4017490</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.4878257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.0565921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4030568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.4549227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.1582663</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4006798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.4554297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.2036272</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4025994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.5079947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.1088469</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4004177</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.5638597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.0500871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3992191</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.6038266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.9906458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3999159</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.6763140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.8640547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3981294</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.7094193</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.8059990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3977305</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.7958789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.6458975</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3966708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.8653559</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.5105726</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3967408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.8775495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.4907417</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3952155</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.9617841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.3267959</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3948182</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.9937300</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.2630873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950238</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0116646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.2244701</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3947010</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0300305</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1871579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3945003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0545570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1316024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3944378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0783008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0804797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3946329</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0845146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0659967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3941083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0859403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0601563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3943858</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0847677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0596789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3944559</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0852917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0535506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3945619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0827779</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0565716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3945556</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0778262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0619982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3946206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0732605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0687146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3947577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0590337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0928310</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3947921</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0630414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0877731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3948213</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0484114</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1125772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3949371</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0388328</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1308482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950670</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0372696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1334326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0336175</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1407775</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0310820</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1461586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3951007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0316969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1464666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0256838</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1577486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0273364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1547375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950751</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0266186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1567910</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0269137</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1562574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950809</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0271051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1561031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.0273877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1558359</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3950784</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.031071</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.835032312979e0 2.067477671748e0 -1.131444071020e-1 2.923353053376e0 1.255682337590e1 1.335319404723e-1 -5.735547055966e0 -2.766254687166e0 -2.730342528534e0 3.714991091329e0 3.455682327117e0 2.020405652476e0 -2.405528249729e0 3.100022142434e0 1.661593279970e0 5.362209959849e0 -1.375534716910e0 2.233382636281e0 4.595790075897e0 -1.467183124325e0 2.488657319225e0 2.799372725417e-1 -7.033560755997e0 3.867462266398e0 -3.187835627873e0 6.418796796651e-1 -1.074870198388e-3 -6.025045299318e0 2.252802951479e0 2.113619369344e0 2.346087577661e0 3.423554910226e0 1.460507824743e0 2.774712837607e0 -3.822825981024e0 -1.771552371091e0 5.188007552266e0 1.616055336666e0 -4.588560561086e-1 2.231550418011e0 9.213847220375e0 -1.382275732458e-1 -2.189553790967e0 1.407827859596e0 -1.004811106334e0 1.202045715132e0 2.032435791176e0 2.884617864585e0 -2.008354175752e0 3.228891767206e0 1.655667678973e0 6.347821814391e0 -3.000267187746e-1 
2.825356085688e0 3.417224636015e0 -1.069922740145e0 2.185947318700e0 -3.735687437927e-1 -6.449214812982e0 2.908183974635e0 -4.354182115752e0 3.557202362352e-2 8.645277858532e-3 -5.772732774800e0 1.489828138126e0 2.239453693838e0 8.004147147412e-1 4.984700786468e-1 1.026473722245e0 2.738502117467e0 -1.012233004080e0 1.545761209084e0 6.417461581405e0 3.702754768644e0 -7.984198913317e-2 9.630398986654e-1 2.833868467114e0 -6.055150849624e-1 -1.024332112493e0 5.163270919271e0 3.723195048085e0 -2.987905486516e0 2.191637883997e0 2.230348732085e0 -3.567750592139e0 1.050828425079e0 -1.613317099988e0 4.575824140060e0 -2.950441282707e-1 3.034679707554e-1 -1.542811752377e-1 1.788964810229e0 2.470017386762e0 -5.956735189081e-1 -9.059620910673e0 1.809168167817e0 -2.483742321973e0 -9.006476028979e-2 2.309688402047e-1 -5.041016591205e0 4.033676864159e0 2.318773732913e0 3.551753111916e0 7.033820951121e0 1.837963002984e0 2.656232303649e-1 -9.517236134268e0 -1.942672986966e0 -6.169450076145e0 -4.139983757872e0 
5.506424168438e-1 6.240189857697e-1 -5.375011724534e0 2.155117234327e-1 -3.585472219921e0 -1.338113863316e0 1.507255095251e-1 8.974126139938e-1 3.091095904825e0 -5.721503053090e-1 -1.270857573333e0 -1.827956666689e0 -3.766100945622e-1 -2.821113271028e0 -1.009380820800e0 -6.732800804005e-2 3.443408560680e0 6.322542946239e-1 -1.679083627082e-1 5.567171937300e0 2.868088112864e0 3.380648532678e0 4.915136684013e0 2.339115507474e-2 2.607712168817e0 3.356248745470e0 3.954468476355e0 -5.920638345290e-1 7.823892150808e-2 7.262727304625e0 1.368263196671e0 -5.951538600329e0 2.897783573551e0 3.345185949840e0 -6.457917528541e0 -5.032889388511e0 1.173181741466e0 5.627061064834e-1 -5.402830056145e0 5.758398987467e-1 -4.365695972500e0 -1.318050220603e0 1.398918547551e-1 9.891535328102e-1 2.911105218985e0 -8.589985802484e-1 -9.703108077108e-1 -2.053405979416e0 -3.203623326183e-1 -2.892101008097e0 -9.899081594791e-1 -2.197359855899e-1 5.109405688691e0 9.428851180475e-1 -5.396338930295e-1 4.845868252354e0 3.058911316841e0 
3.558400348387e0 5.062466718138e0 -3.972004120453e0 2.096101175751e0 4.261932568810e0 3.118631710257e0 -5.888831678676e-1 -1.782861857382e0 6.454237370011e0 1.265758335301e0 -5.262209153385e0 3.289192155674e0 2.686791692740e0 -6.775215396435e0 -3.335847463388e0 2.660267900843e0 1.180504641081e0 -5.664678513022e0 1.110197916478e0 -4.427180278681e0 -2.964364856312e0 1.357799713102e-1 1.193421882474e0 1.530480739464e0 -1.882243014118e-1 -3.531981925643e-2 -1.740502776993e0 -1.163954832437e-1 -3.099758130213e0 -1.471908551780e-1 -7.005857495174e-1 7.872053893176e0 4.431981249173e0 -2.816845736635e-1 4.756155243721e0 1.000032198887e0 1.527923509336e-1 5.939458831044e0 2.287358171000e0 2.566176407759e0 3.425683068061e0 9.611819222383e0 -2.832388563790e-1 -3.014269052629e0 5.566456107556e0 -1.370276109079e0 -4.960056227921e0 3.456587608726e0 2.259139746208e0 6.964370406359e-1 6.143177307206e0 3.742482196433e0 1.296663423100e-2 -9.278555362265e-1 1.844297021783e0 5.574509801004e0 -2.703392410607e0 2.068078249300e0 
9.438190711535e-2 -5.293105195181e0 2.041695166461e0 8.573860802931e-1 -8.986107497635e-1 4.227936184663e-1 -3.733428093879e0 1.878022847243e0 1.256427861043e-1 -5.312547655160e0 -2.904365482377e0 2.420005096066e0 -6.691492692000e0 3.108956347144e0 -4.878827685566e-1 -2.252765009001e0 -2.036387843486e0 4.667174791591e-1 4.940090792401e-1 -6.222258411932e0 4.914694574440e0 3.569054319507e-1 -1.411619150548e0 -7.783228988152e-1 4.901442536112e0 2.530966445594e-2 -4.240517536483e-1 2.573418945895e-2 5.976841285201e0 4.662434900145e0 3.283298903317e0 2.548048496654e0 4.697531637661e-1 5.478575797838e0 -3.171295147503e0 3.455495623173e0 -1.734276978065e0 -5.175412417435e0 1.119349442404e0 3.153620711813e0 -2.247646293441e0 8.148795284765e-1 -1.702544026218e0 3.252488588431e-1 4.852532150912e-1 -5.590956702568e0 -3.306541124258e0 2.141718835192e0 -4.190358674398e0 4.597195713125e0 6.133673156141e-1 -5.422770386673e-1 3.138025065241e-2 1.228102278002e0 6.156461728864e-1 -6.514858737810e0 4.626587463385e0 
8.110769743756e-1 -1.840091898235e0 -1.043281270286e0 8.627796632743e0 -1.881919131562e0 -7.524948465171e-1 2.253678474570e-1 6.290579970710e0 3.419501848150e0 2.582755900581e0 1.362265021975e0 3.075376447123e-1 4.154748444530e0 -2.046847186573e0 1.952092641609e0 -1.925626880686e0 -4.500423582818e0 2.132651585451e0 -7.876752143284e-1 1.137544068815e0 2.572447620974e0 2.181069830843e0 4.777371164116e-2 1.745396218226e0 -4.955514540081e0 -2.737254225278e0 1.468154952550e0 -2.858953320826e0 4.161931756104e0 3.783078462977e-1 2.201381608606e-1 5.489088768088e-1 1.407495540883e0 2.253798626499e-1 -6.893650208216e0 1.690013270958e0 4.981848228158e-1 -1.988388930509e0 -2.838818350442e-1 2.982922167584e0 -6.497941488474e-1 -2.461457364023e-1 4.021729892281e0 -1.078029147458e0 2.735128334382e-2 -1.368558304890e0 2.363025865173e0 -1.693298935538e-1 1.713992189446e-1 5.580051430281e0 4.246292311346e-1 2.497908164045e0 1.007605388400e0 -3.096252465074e0 1.810037555775e0 4.479046964896e0 2.438697566348e-1 
4.254512651515e0 3.106771491189e0 3.794745142414e-1 1.855497832680e0 8.863343978171e-1 -1.021758040243e0 -9.356992669828e-2 -5.057832421451e0 7.561346819814e-1 -4.036979356960e0 2.960505760999e0 4.540672790075e-2 -4.979801366690e0 3.935186584611e0 1.258725773046e0 5.258485105079e-1 5.979679169776e-1 7.918462187395e-1 -3.243883646204e0 -1.071293272974e0 1.629199147395e0 4.307410816957e0 -1.311277093023e0 1.357806259822e-2 -7.605356008250e-1 2.032999647509e0 -3.289152494616e-1 -9.093370055533e-1 5.299248941781e0 7.910911071644e-1 2.708937361592e0 -5.075081920918e-1 1.096822296859e0 1.774415813749e0 4.903527070147e0 3.555422780182e-1 4.225872273899e0 3.126351855414e0 7.006947024407e-1 -2.954538159725e-1 1.106614548420e0 1.634082614307e0 3.846423918794e-1 -4.810335948622e0 9.112204276409e-2 -4.221093724022e0 2.678019460527e0 3.625476386254e-1 -6.071162616484e0 4.437786649613e0 3.730520626303e-1 3.071689281045e-1 -7.100083745355e-1 -1.145315023353e-1 -3.537544308151e0 5.262905246118e-1 4.435455571406e-1 
5.148644087623e0 -1.194458683914e0 -3.634404668684e-1 -3.859551852605e-1 2.368719270048e0 -2.476693243401e-1 -3.741023998551e-1 5.316207608444e0 7.388683589315e-1 3.018992758404e0 -1.320806413015e0 1.661715107098e0 1.153276058009e0 4.969261741364e0 -2.056268085553e-1 4.544583700140e0 4.093515363244e0 -5.034453110623e-1 1.258798914810e0 9.051013551708e-1 7.813283302017e-1 3.250961925692e-1 -4.910546806001e0 4.212698901446e-1 -3.971649896954e0 2.819270910378e0 2.168138285737e-1 -4.372192583480e0 3.609002285254e0 8.009137515707e-1 -1.941136615662e0 9.184951706468e-2 5.599340023473e-1 -3.042033068798e0 -1.517209584329e0 1.550249544800e0 -1.898572043309e0 -1.157423375148e0 -2.450534650642e0 1.061962957959e0 -2.949516107728e0 -1.252193128222e-1 -1.458815108591e-1 -3.297582676389e0 1.012538037720e0 -1.297269615435e0 -2.978428715661e0 -1.915511212086e-1 -2.112028666618e-1 -2.974235814512e0 5.044190062783e-1 -6.431136804672e0 -2.624504133067e0 1.241437660702e0 1.412972599445e0 -3.469114037292e-1 -4.402027183048e-1 
8.135990720401e-1 5.640174190928e0 1.634853074855e-1 4.140269967157e0 -5.909859741403e-1 -6.597350318954e-2 4.316668658836e0 -1.985417222909e0 7.111490377926e-1 -6.620663554741e-1 -1.135651618157e0 -5.181218959553e-1 1.212690987541e0 -2.373801811799e0 -4.321011710509e-1 -4.363245245520e0 9.470565797168e-1 -1.927413250864e0 1.511544794328e0 -1.743321890080e0 -3.111110420573e0 -1.250301849306e0 -7.700620193359e0 1.807720943197e0 -4.686215600858e-1 -1.868734040569e0 -3.428390173782e-1 1.217856630890e-1 -2.651591548788e0 3.064386124484e-1 -5.874975284951e0 -3.584146612263e0 8.556197893387e-1 7.453818714349e-1 -2.867732755848e-1 -3.626495988639e-1 1.257620876859e0 5.916729280203e0 1.516268017208e-1 4.566205606979e0 5.527644211345e-1 -2.136826083543e0 5.762114694475e0 -3.625195355704e0 9.944708479325e-1 -6.146545675495e-1 -5.623622593236e-1 -5.987512946168e-1 1.256712945259e0 -1.643458737549e0 -3.708127107976e-1 -4.314955817373e0 -9.892353091528e-1 9.145751744421e-2 -2.192259735127e0 -1.635965650807e0 
-1.878927417921e0 2.499885551119e-1 -6.514013445750e0 1.456422735589e0 -1.109599018364e0 -1.832768779259e-1 -7.020014531770e-1 8.017999237652e-1 -3.121130088268e0 4.188087052783e-1 -3.563590501129e0 -1.892936587474e0 6.121323878151e-1 1.261848870321e0 -5.897162915528e-1 -3.092462990039e-1 2.597507713862e0 9.136873953576e0 4.766997977562e-1 3.915069697270e0 -5.531050247926e-1 7.299895042127e-1 2.283970787012e0 -1.098618782099e0 -1.316721090131e-1 -1.255774821299e0 -1.466595983968e0 -1.197221965014e-1 9.585965783273e-1 -2.393332632319e0 -3.635563815300e-1 3.400282484163e0 -6.786896928116e-1 1.441281167218e0 1.517177793863e0 3.133237819771e0 -3.731983800951e-1 -2.224579847292e0 2.190119371543e0 -5.156086738158e-1 -3.484035502984e0 8.834130555647e-1 -2.981334382353e0 2.622879505229e0 8.712303867323e-1 -3.159244942465e0 -1.104597707313e0 -1.125817656865e0 -3.114736223455e0 6.587653138193e0 2.800282876258e-1 -1.065729654754e1 -2.279032986029e0 -2.095359554692e0 -1.130503969956e1 -8.163060730173e0 1.275922947400e0 
-1.015062495503e1 -1.117177058838e-1 1.182722562199e0 -1.205946317910e1 -2.332903753268e0 1.431618987355e0 -1.204590599537e1 -4.291489574131e0 -7.812100851535e0 -6.971153149896e0 -5.597155853203e0 -7.131771223882e0 -3.389901259390e0 -6.236218295403e0 -8.120404657064e0 -6.019286963927e0 4.418083636832e-1 -2.789832022621e0 -1.090413883164e1 -4.410892523497e0 -1.331542668343e0 -1.057209487981e1 -2.738855169733e0 -1.448655308957e0 -1.062025081762e1 -3.136064019118e0 -9.659079334001e0 -6.890926339597e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.825780278657e-1 -8.888791679201e-2 -3.527138139317e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.255682337590e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.382579580866e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.255682337590e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029615505131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.104069374680e-1 5.446830500080e-1 3.985210190318e-1 6.764900148783e-1 4.330615630190e-1 5.759305124860e-1 2.621572183881e-1 5.293901834424e-1 5.851242957376e-2 4.688528367700e-2 1.731499552603e-3 3.810856738962e-2 5.373722621688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987038685755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.417749476543e-1 5.222864569557e-1 4.824456139380e-1 7.276916096746e-1 4.158315246649e-1 4.028435444903e-1 2.372573753226e-1 5.795995825628e-1 4.289760457481e-2 2.529420708882e-2 2.201623826958e-3 5.049399163605e-2 5.642060336565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044549561648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.977206869120e-1 4.901959506434e-1 4.317877176134e-1 8.032178513323e-1 5.523148586520e-1 4.191344197694e-1 1.513216688510e-1 3.637579938311e-1 5.847406403463e-2 5.647434401413e-2 2.581928984180e-2 3.660419826050e-2 5.772651789186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039888646047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.337949014477e-1 5.437699311704e-1 4.177472605661e-1 6.969714818338e-1 4.030547096173e-1 5.216425082578e-1 2.401395282495e-1 5.588101605313e-1 6.058293258711e-2 3.934758863927e-2 5.750023443205e-3 4.763368782511e-2 7.064393187844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965174745903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.765129491407e-1 5.073770701733e-1 4.577494359723e-1 7.836209345334e-1 5.087150406548e-1 4.511595502204e-1 1.250404076419e-1 3.623170955188e-1 5.384567544843e-2 5.271798774703e-2 1.029261061556e-2 2.226230769625e-2 5.356368053981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957806739092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.897558806713e-1 5.143156790720e-1 4.952421056142e-1 7.770724160852e-1 4.719237105675e-1 3.964029796613e-1 1.257845113069e-1 3.860219302419e-1 5.956851572609e-2 3.054745266514e-2 1.793556169559e-2 4.246706350133e-2 5.076893228322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983319536713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.404488680480e-1 5.502868981351e-1 3.871654579782e-1 6.641669958561e-1 4.158497563115e-1 4.992967472077e-1 2.099645180874e-1 5.348324336375e-1 8.921301690756e-2 5.094281675535e-2 1.936691887546e-2 6.157721241878e-2 6.020789649414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928976419893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914281800458e-1 5.415380228600e-1 3.597507299210e-1 7.160477103227e-1 4.435928557674e-1 5.742509981149e-1 1.792874429538e-1 4.237230941205e-1 5.333742748311e-2 5.836730051184e-2 8.969260000135e-3 2.520130951291e-2 5.348208827873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040223262644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019518266675e-1 5.459320971157e-1 4.096183543147e-1 6.633044476224e-1 4.111236803208e-1 5.745530354485e-1 2.713346009058e-1 5.699371456795e-1 5.359495651046e-2 4.383122778448e-2 1.727014285772e-3 4.432458280219e-2 4.899029318630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956276657508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771747863007e-1 5.307326633200e-1 4.372299564471e-1 7.567887567047e-1 4.162434215521e-1 4.600308132155e-1 1.844410310538e-1 5.060836511534e-1 5.300695735965e-2 3.499933386325e-2 6.269389816719e-3 4.123933515860e-2 5.203656156241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028752498486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.323687317698e-1 5.025862603401e-1 3.997400509865e-1 8.133000860457e-1 5.120258334408e-1 5.054747829665e-1 1.498984152739e-1 3.877541540164e-1 8.401294581346e-2 4.042672330601e-2 9.163472214052e-3 4.095102962027e-2 5.105001269233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038476244825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.404284704526e-1 5.182371941230e-1 4.590988481834e-1 7.850684084944e-1 4.323902318257e-1 5.190783638269e-1 1.791612741711e-1 3.365686710603e-1 7.233407761720e-2 4.191117091121e-2 2.971859328654e-2 5.783522129841e-2 6.664571957428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024979250330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.124954073270e-1 5.437964351247e-1 3.815308559024e-1 6.774315269726e-1 4.217256875397e-1 5.801886489318e-1 2.607696669836e-1 5.507066296342e-1 5.502889145470e-2 4.529154096938e-2 1.682080666555e-3 4.103955399207e-2 5.329232483134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998280564113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.283839229662e-1 5.331845690692e-1 4.609300274108e-1 7.139527263422e-1 4.053995662483e-1 4.601911287730e-1 2.419334266794e-1 5.720346471530e-1 4.561678583736e-2 2.939266321284e-2 3.130365692168e-3 4.854866389160e-2 5.558207083739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992122407210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.765207593688e-1 5.128854240224e-1 3.904196585168e-1 7.966296591097e-1 5.447830266164e-1 4.419582855574e-1 1.493164906769e-1 3.517554531324e-1 5.640216688168e-2 6.205300075000e-2 2.669314134273e-2 2.605290570274e-2 5.665243553172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023149331241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.474910352301e-1 5.479676395606e-1 4.175918815876e-1 7.209026926694e-1 4.081665574203e-1 5.181265973361e-1 2.090518251799e-1 5.127333757987e-1 6.467512573038e-2 3.731751389588e-2 8.495957493877e-3 5.995674330619e-2 7.067238603178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974889564811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.789066873614e-1 5.032228860437e-1 4.624581766355e-1 7.958003597805e-1 5.114430224726e-1 4.404730937077e-1 1.232469730085e-1 3.624523132172e-1 5.268731226205e-2 5.401974486764e-2 1.064051138333e-2 2.373312647183e-2 5.580535759889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964968068128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.632987843800e-1 5.156910558185e-1 4.839499674583e-1 7.978354415135e-1 4.678823351071e-1 4.072272851595e-1 1.381873678954e-1 3.893669364752e-1 5.858857979562e-2 3.158721777772e-2 1.592607392739e-2 4.256117767897e-2 5.286584514077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013462533736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542669861084e-1 5.403387882070e-1 3.930997354045e-1 7.093736037658e-1 4.292800137157e-1 5.005550846177e-1 2.061692714939e-1 5.094264869714e-1 8.681753999044e-2 5.092407577198e-2 1.629122057887e-2 5.588514641591e-2 6.103458069463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922065098817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891995650745e-1 5.410481022686e-1 3.579242649915e-1 7.179010572718e-1 4.405242200453e-1 5.742880164344e-1 1.828880578538e-1 4.205902361048e-1 5.260968072043e-2 5.744521684662e-2 8.618800267656e-3 2.724192070396e-2 5.178596023405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012930595192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.125935411870e-1 5.433313543469e-1 3.977279956980e-1 6.800656492234e-1 4.091058219074e-1 5.661990566884e-1 2.523787067260e-1 5.632694120667e-1 5.285852338112e-2 4.043709709832e-2 1.784713242733e-3 4.495233782632e-2 4.822638579951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956098147636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015647119753e-1 5.267576730446e-1 4.600664497206e-1 7.633741725623e-1 4.137140419344e-1 4.336311871298e-1 1.644984604398e-1 5.035920059929e-1 5.381487268311e-2 3.149337912522e-2 7.879350671301e-3 4.238240010197e-2 5.332944225481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037879343335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068515673855e-1 5.143375790390e-1 4.235246926274e-1 7.838516736796e-1 4.600748049867e-1 4.877013212538e-1 1.659252041882e-1 4.626103831066e-1 8.111651475621e-2 3.809452715492e-2 9.621611636106e-3 4.745593695245e-2 5.671352656833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998319203083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.232479358333e-1 5.246283579562e-1 4.454069737975e-1 7.715690682241e-1 4.483234842038e-1 4.842312077609e-1 1.581594506142e-1 4.083313409811e-1 7.024200341110e-2 3.332883614344e-2 1.382341519127e-2 5.645274215229e-2 6.057438681332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994213047842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.261191171523e-1 5.379968263422e-1 3.721485557945e-1 7.083569307889e-1 4.525420472557e-1 5.736486026242e-1 2.389134064730e-1 4.950882704866e-1 5.670606390514e-2 4.606232457498e-2 2.886308226717e-3 3.667400272409e-2 4.707059149367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052208281601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.132937040908e-1 5.385059470551e-1 4.258390798511e-1 7.068238397329e-1 3.964696670856e-1 5.476284146477e-1 2.720584334571e-1 5.644843010264e-1 4.927658416764e-2 3.935248823872e-2 2.674933166150e-3 4.287747413628e-2 5.292341494584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965244579205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.378896304625e-1 5.330733543207e-1 4.020286480671e-1 7.738356013180e-1 5.169255417577e-1 4.812372688240e-1 1.620108256944e-1 3.443155179337e-1 5.578335012765e-2 6.440210775335e-2 1.903678916867e-2 1.935429156166e-2 5.535165221527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040785358578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764231253796e-1 5.298751011669e-1 4.121760156968e-1 7.291725745223e-1 4.329383688899e-1 5.024544495778e-1 2.032985838730e-1 4.701901056833e-1 8.240496032211e-2 3.926424469397e-2 1.903271894299e-2 7.217329633343e-2 7.138181349640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963499334136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.018942930282e-1 5.054457087920e-1 4.198936963349e-1 8.294054069525e-1 4.964366345138e-1 4.041488074896e-1 1.331844554779e-1 3.646364898042e-1 5.472697500623e-2 5.177524692309e-2 1.801303834295e-2 2.705284912623e-2 5.688573234464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989187733654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.475882601432e-1 5.203620158870e-1 4.946656073596e-1 7.905589467662e-1 4.376442191275e-1 4.622265971557e-1 1.586385714695e-1 3.458607660082e-1 5.857873022856e-2 3.871569815006e-2 2.505675285828e-2 5.215486035376e-2 5.713670814652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023434541813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.378814154017e-1 5.546470018314e-1 3.862137121276e-1 7.191262287838e-1 4.201566555511e-1 5.108866361725e-1 2.159320583522e-1 5.235276402666e-1 8.583296221344e-2 5.515794203719e-2 1.082406319647e-2 4.634027324534e-2 5.690795263407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972663369041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.086004201469e-1 5.150722770951e-1 3.931427678480e-1 7.716685662584e-1 4.577604006103e-1 5.515206518962e-1 1.690668207224e-1 4.212528895708e-1 4.965753912878e-2 4.687384082318e-2 4.594250070234e-3 3.185320330748e-2 5.159974156317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044076452284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964518621701e-1 5.459198106057e-1 4.118060839100e-1 6.465381898265e-1 4.075499447942e-1 5.800050289806e-1 2.875526161254e-1 5.708969233183e-1 5.464732452725e-2 4.606549757678e-2 1.946543825473e-3 4.505828741225e-2 4.963833921154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957304322448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.276177369418e-1 5.489701913155e-1 4.189068797525e-1 7.085243590968e-1 3.886353707421e-1 4.906462351382e-1 2.271493271288e-1 5.519001883308e-1 5.310786620823e-2 3.844402685541e-2 5.272885412006e-3 4.505783048286e-2 5.307142504345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037346696517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.766895661983e-1 4.798370600958e-1 4.120183895495e-1 8.899858388117e-1 5.551959468492e-1 4.735054607921e-1 1.151977343314e-1 3.390076273528e-1 7.930266281815e-2 3.851440634239e-2 6.739887153008e-3 3.115558399164e-2 4.019653223064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.071730871860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.761497201776e-1 4.994483957866e-1 5.061700999492e-1 7.790856274318e-1 4.521487923398e-1 4.949090236681e-1 1.691887959263e-1 3.229931402726e-1 7.064185113705e-2 4.847276583524e-2 3.234593062156e-2 5.521876936948e-2 6.495795934430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001765178347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.204454774184e-1 4.998655713747e-1 4.381194729449e-1 8.223761517417e-1 4.372583453093e-1 4.578818976947e-1 1.554016384006e-1 5.021669737028e-1 4.329985812921e-2 3.189873795690e-2 3.197343940675e-3 3.664598896580e-2 5.320772076715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996593244895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.228625854562e-1 5.012136666981e-1 4.629049250510e-1 7.953300883145e-1 4.260368761162e-1 4.996412065831e-1 1.494016247235e-1 4.649660359026e-1 4.679547360178e-2 3.932794646863e-2 3.321434229948e-3 3.301820438481e-2 5.177317736449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038123646048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021696714041e-1 5.465185809733e-1 4.011689689521e-1 6.547734041445e-1 4.055009244569e-1 5.874943135032e-1 2.693529534767e-1 5.744927268482e-1 5.402576388252e-2 4.507850356228e-2 1.928865180994e-3 4.656144861912e-2 4.905752104382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052154103676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.078364472991e-1 5.388323441097e-1 4.263530160988e-1 6.873876591969e-1 3.974783891797e-1 5.669608268108e-1 2.833250101073e-1 5.603614680219e-1 4.984806355383e-2 4.041263239646e-2 1.846966165119e-3 4.259496848434e-2 4.891631225219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069094916362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.136536395655e-1 5.347588533736e-1 4.162568430333e-1 7.091329151163e-1 4.081460760003e-1 5.656098422822e-1 2.808276035278e-1 5.586035345975e-1 4.936992390923e-2 3.898605246605e-2 1.742386171472e-3 4.164884352921e-2 5.035840278989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996521174921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.133853484090e-1 5.461781587314e-1 3.952114696965e-1 6.742451823853e-1 3.916898340556e-1 5.648419416539e-1 2.420473979928e-1 5.784010095006e-1 4.876245131330e-2 4.414040355271e-2 8.798991355992e-4 4.835146519296e-2 4.838661330186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031221270637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.149556577818e-1 5.397852334674e-1 3.992780144406e-1 6.857620538284e-1 4.026018661376e-1 5.620347477540e-1 2.654540145523e-1 5.760255135241e-1 5.092869172513e-2 4.051993036837e-2 1.536814389465e-3 4.520267630938e-2 4.713605635812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947032586835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145952478619e-1 5.270435068953e-1 4.384481610461e-1 7.603773165177e-1 4.222736598818e-1 4.168801028324e-1 1.650429623604e-1 5.108606874835e-1 5.259918139734e-2 3.120733838688e-2 8.249894436309e-3 4.360163801199e-2 5.585288972305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970443383070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.389575548041e-1 5.469892827184e-1 3.971908696324e-1 7.104472763956e-1 3.947479153725e-1 5.261716651315e-1 2.154668522404e-1 5.470172722707e-1 5.023152161223e-2 3.648630663404e-2 5.784634001776e-3 4.389570946435e-2 5.705652279199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051666072394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974323100874e-1 5.472493599552e-1 4.331274462192e-1 6.608988549466e-1 4.059987457635e-1 5.560667818610e-1 2.749171925873e-1 5.778707132617e-1 5.273587603055e-2 3.781416026040e-2 2.706171995545e-3 5.219986509807e-2 5.264859432729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950064336379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139265955099e-1 5.207597479312e-1 4.450777924091e-1 7.501317565185e-1 4.290034112674e-1 4.818234422072e-1 1.563201043702e-1 4.493310230946e-1 5.341603463360e-2 5.381861301666e-2 7.648416798813e-3 2.617282291604e-2 6.263457570582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960873343263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188253819062e-1 5.224385985240e-1 4.538510028435e-1 7.918832498809e-1 4.342131610189e-1 4.050103143550e-1 1.607800838668e-1 4.804452761837e-1 5.481681186882e-2 2.847700948295e-2 9.753387677915e-3 4.244129414726e-2 5.793777150716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991295804403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.225386039615e-1 5.013252562341e-1 4.327995387250e-1 8.165426262105e-1 4.387637296006e-1 4.511847353092e-1 1.573439627557e-1 4.994557577896e-1 4.454272583198e-2 3.179461444879e-2 3.671542817945e-3 3.803713451588e-2 5.329557620226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994349889822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125331593497e-1 5.030142576993e-1 4.519942901424e-1 8.062454496363e-1 4.201243255158e-1 5.004279620141e-1 1.553783602860e-1 4.695479405605e-1 4.698611631730e-2 3.999297080112e-2 3.623846597789e-3 3.223777406876e-2 5.224343683261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054091283057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986059372633e-1 5.487232329910e-1 4.259995542641e-1 6.461342994698e-1 4.100168808170e-1 5.748201823659e-1 2.718859893225e-1 5.765860014933e-1 5.486022260303e-2 4.642096472693e-2 1.717382886501e-3 5.076541115856e-2 4.755522369508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.077783472909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062327328291e-1 5.340249511250e-1 4.274770799803e-1 7.079060025449e-1 4.027034133544e-1 5.588287648950e-1 2.998037281071e-1 5.575127049106e-1 4.833698997988e-2 4.006416060510e-2 2.144520471093e-3 4.283497115145e-2 4.991345295520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065717930144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.083915277873e-1 5.371464049378e-1 4.203541475706e-1 7.085695752990e-1 4.062715837540e-1 5.667821651131e-1 2.838051019388e-1 5.542322314543e-1 4.971135342374e-2 3.864550369821e-2 1.473610171365e-3 4.095377444154e-2 4.938095055430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004317115812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.073200660663e-1 5.467177560734e-1 3.938302237928e-1 6.678018175901e-1 3.913851424286e-1 5.656456132920e-1 2.539175894462e-1 5.830107132276e-1 4.983731261580e-2 4.642123295907e-2 8.836194584455e-4 4.944820894766e-2 4.809781991348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022529919472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.103206267164e-1 5.415597307278e-1 3.940846016847e-1 6.856883304522e-1 3.990362834447e-1 5.609332087925e-1 2.661969197159e-1 5.734940137665e-1 5.081033807479e-2 4.191826318509e-2 1.507480305727e-3 5.052051004545e-2 4.645961256010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964384481270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.395771233762e-1 5.155695136213e-1 4.470990855589e-1 8.128228921742e-1 4.421852695396e-1 3.839028911937e-1 1.531047676020e-1 4.752781712753e-1 5.371784837008e-2 2.895585299333e-2 1.039504453028e-2 4.453076200573e-2 5.724525902894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949205092256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814812505758e-1 5.366348321767e-1 4.123406806576e-1 7.412175844293e-1 4.126209130234e-1 4.595392484203e-1 1.814466684904e-1 5.284033521475e-1 5.346574090678e-2 3.324530322026e-2 6.929312092082e-3 4.396931589717e-2 5.791089021874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050693886918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977538051665e-1 5.502780030832e-1 4.392947002493e-1 6.580912521932e-1 3.987104589396e-1 5.508319533175e-1 2.713099285173e-1 5.867189586697e-1 5.337438297594e-2 3.835519837176e-2 2.203440660738e-3 5.205467736157e-2 5.171712741141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952083347630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044182862887e-1 5.237265840166e-1 4.300360731731e-1 7.576474731328e-1 4.288289806087e-1 4.955124543276e-1 1.590082595177e-1 4.554702934699e-1 5.172704095310e-2 5.052107857062e-2 6.233368443922e-3 3.080282905934e-2 5.815062606746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969666936338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942828671399e-1 5.259921441604e-1 4.251599831478e-1 7.842493512212e-1 4.079589025638e-1 4.363520237036e-1 1.758254812577e-1 5.270639768713e-1 5.521423448108e-2 3.096353619658e-2 6.787158216581e-3 4.361901299175e-2 5.619826438659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936252057325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115352162135e-1 5.270919137526e-1 4.106396014532e-1 7.599569994185e-1 4.180702732019e-1 4.461662552305e-1 1.631978884478e-1 5.085675296181e-1 5.242302966910e-2 3.313176958507e-2 8.491505340079e-3 4.266776742002e-2 5.431230797456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970415711269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103507800092e-1 5.145635062333e-1 4.354426579502e-1 7.761956608803e-1 4.276790222868e-1 5.029541760285e-1 1.553593742035e-1 4.592546974210e-1 4.923202740761e-2 4.879650387998e-2 5.289037996272e-3 2.801214636440e-2 5.728612060829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051963327271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027728927457e-1 5.447793115524e-1 4.360930073807e-1 6.650555034839e-1 4.004472701794e-1 5.609300101178e-1 2.708587470573e-1 5.788320696016e-1 5.306984504860e-2 4.030268295769e-2 1.324929202149e-3 4.888175618869e-2 4.861530175469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061530443939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054382977552e-1 5.410741818794e-1 4.191048567128e-1 6.608490615336e-1 3.885318260189e-1 5.794711495089e-1 2.947106590185e-1 5.754051504362e-1 5.233399364474e-2 4.518961145819e-2 1.646569334775e-3 4.478230236261e-2 5.299278427498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.075101688648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059014519768e-1 5.389362010506e-1 4.226379715316e-1 6.747742973472e-1 4.103206634170e-1 5.715925509097e-1 2.954552223134e-1 5.651898687572e-1 5.081363510941e-2 4.620375168178e-2 1.887257220395e-3 4.305095798709e-2 4.833785934600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043686507820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.045522674683e-1 5.430761575706e-1 4.243802316260e-1 6.715141156800e-1 4.066623962338e-1 5.558204765676e-1 2.770274878609e-1 5.709562369978e-1 4.995602938166e-2 4.473715494267e-2 1.169510931672e-3 4.562306998551e-2 4.821137257299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984479588960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.141522686860e-1 5.416708029199e-1 3.553764074062e-1 7.063729363951e-1 4.399162536336e-1 5.770974024151e-1 2.512905425546e-1 5.128588594461e-1 5.363784566745e-2 4.911312412762e-2 2.913635737902e-3 3.460190035472e-2 4.547760961602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960877391718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.451506398298e-1 5.337535809563e-1 4.812023374859e-1 7.780046427784e-1 4.264376660646e-1 4.590033887024e-1 1.570447724293e-1 3.538095864348e-1 5.846025393214e-2 3.648166621410e-2 2.557349176816e-2 5.102730882356e-2 5.492805629852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994172194574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.140480012338e-1 5.492655633543e-1 3.859829987308e-1 6.849104082468e-1 3.788050474168e-1 5.689927712266e-1 2.559794087302e-1 5.560845944846e-1 5.167191984594e-2 3.738702054953e-2 4.921702412642e-3 4.535200892578e-2 6.077074941632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014130171689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019789495754e-1 5.439241219979e-1 4.398350193662e-1 6.816016594308e-1 4.107855676845e-1 4.932407171710e-1 2.731661043819e-1 5.712728363708e-1 4.662473884808e-2 3.432844440665e-2 3.827697801728e-3 5.556413959168e-2 5.798017506284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919802801699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.212914543529e-1 5.473533442648e-1 3.699167749867e-1 7.712272319723e-1 4.408024999001e-1 4.313310292998e-1 1.718929379835e-1 4.287559130004e-1 6.251715816981e-2 6.585232361579e-2 2.005518217526e-2 2.940521585729e-2 5.940173612042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958418430481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616689711975e-1 5.433806487013e-1 4.367067142624e-1 7.338862637584e-1 3.933300140067e-1 4.735075789403e-1 1.971976446846e-1 5.255148120024e-1 5.493249920936e-2 3.295128835087e-2 6.909239954359e-3 4.403999806008e-2 5.439275735319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941512780396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949931228584e-1 5.370440997674e-1 3.799342142683e-1 7.491611679502e-1 4.714601477287e-1 5.411523026445e-1 1.820847207051e-1 3.907431113346e-1 5.570923461128e-2 5.403927856907e-2 1.009978626036e-2 2.340761499461e-2 5.168397870376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009933375059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084535804413e-1 5.181928815727e-1 4.389156565275e-1 7.679707540977e-1 4.668989938797e-1 4.860678851172e-1 1.457800701899e-1 4.673408845318e-1 6.752694502429e-2 3.496020404157e-2 6.761355678463e-3 4.493568370394e-2 5.612848025247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973538563931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128937000127e-1 5.150086790563e-1 4.391378634708e-1 7.947665710344e-1 4.324673848074e-1 4.500999796155e-1 1.611488028047e-1 4.918951331821e-1 5.328039930958e-2 3.042111991400e-2 5.454985074032e-3 3.530394362509e-2 5.166000202406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938710497057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987566220234e-1 5.350561215811e-1 4.338631090769e-1 7.127514425793e-1 4.391680688384e-1 5.027333605271e-1 1.628362393360e-1 4.470252234760e-1 5.345154611888e-2 5.562073773094e-2 7.960945405965e-3 2.870268965959e-2 6.078439070351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064777352066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.185177838342e-1 5.056136641603e-1 4.435002906749e-1 7.724963001053e-1 4.270342073434e-1 4.785674770268e-1 1.907731094296e-1 4.623299519928e-1 9.409054542315e-2 3.632232850014e-2 1.624339070144e-2 5.543271070440e-2 6.385559216981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064317267278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.440148588335e-1 5.082501815194e-1 4.344343701322e-1 7.667107165498e-1 4.633635952621e-1 4.180460422605e-1 1.894045100075e-1 4.624001492926e-1 8.503572437554e-2 4.264900452548e-2 2.733334529385e-2 5.817164533532e-2 6.450312388986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937333191934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166798741707e-1 5.409884979893e-1 4.400812790252e-1 7.472481696582e-1 4.256965068580e-1 3.688535463691e-1 1.718354663948e-1 4.957735490563e-1 6.146763725228e-2 3.454317359039e-2 1.814359165347e-2 5.680811849235e-2 5.921378142442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052528457329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992846326847e-1 5.464475542158e-1 4.570346464627e-1 7.013085609752e-1 4.181927301063e-1 5.206919526801e-1 2.716025194281e-1 5.483573314892e-1 5.366945671872e-2 3.749920897766e-2 4.943096636510e-3 4.621936764878e-2 4.727739930482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049225799066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.100375894134e-1 5.188025022563e-1 4.260206207980e-1 7.414168429394e-1 4.378540227609e-1 4.923246225850e-1 1.923150160994e-1 4.599336712920e-1 9.086271030742e-2 3.850970655956e-2 1.725549982206e-2 5.818155355063e-2 6.571144068244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933201356968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775827807754e-1 5.434294039877e-1 3.685349715546e-1 7.288684743139e-1 4.711941061018e-1 5.516123665491e-1 1.995621666804e-1 3.820758057339e-1 5.568729150783e-2 6.722966357995e-2 1.226190464423e-2 2.273376408061e-2 5.242865745850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.079607360562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039877904265e-1 5.355533774603e-1 4.245393681076e-1 6.801903509227e-1 4.097189260086e-1 5.724618721159e-1 3.075065536825e-1 5.563206697587e-1 4.906184290664e-2 4.451187653948e-2 1.702330098546e-3 4.535554215473e-2 4.869686037973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027975627626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057972364549e-1 5.444520661137e-1 4.039540818664e-1 6.762639846598e-1 4.083157438794e-1 5.575258909570e-1 2.688964317790e-1 5.705153506048e-1 5.159176481108e-2 4.557408862797e-2 1.488497828296e-3 4.740536926640e-2 4.619512077733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926367304072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885116862574e-1 5.472797140978e-1 3.728051866602e-1 7.285904248173e-1 4.729411791841e-1 5.295623164019e-1 1.951659519442e-1 3.712790350221e-1 5.678026450226e-2 7.100918590294e-2 1.557450396944e-2 2.177046921707e-2 5.509738609524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087750028320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.310964491569e-1 5.024187468514e-1 4.504822187938e-1 7.720564090914e-1 4.535237650902e-1 4.680112306698e-1 1.995234650583e-1 4.328339944839e-1 8.890976824998e-2 3.791320342110e-2 2.396198620314e-2 6.025302485020e-2 6.676576639935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956903163277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.339628743258e-1 5.170354858060e-1 4.442071624580e-1 8.090970615166e-1 4.478201116640e-1 3.766905284341e-1 1.577095962488e-1 4.798704205569e-1 5.235450273439e-2 2.763098380793e-2 1.000184605203e-2 4.391051799186e-2 5.661207168013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970580627390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.136004995369e-1 5.190354456398e-1 4.483770947712e-1 7.652012846573e-1 4.460279375042e-1 4.942498034174e-1 1.493683753785e-1 4.426807987837e-1 5.196831924164e-2 4.954303265565e-2 5.536713231215e-3 2.977109232923e-2 5.522023024366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.068647597714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.325071536967e-1 5.057583660447e-1 4.485591277419e-1 7.749226757072e-1 4.543994488077e-1 4.705744680924e-1 1.857888816216e-1 4.244691992452e-1 8.718736769244e-2 3.726349068098e-2 2.109170497136e-2 5.823166308073e-2 6.789405033145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027500189630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005594728551e-1 5.282229874557e-1 4.189974239325e-1 7.591520225522e-1 4.260608530543e-1 5.169089937039e-1 1.829362163000e-1 4.420315659616e-1 8.135322843980e-2 3.806957545290e-2 1.247046786135e-2 5.481782630579e-2 6.591955575502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978612395991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835904594145e-1 5.245374344562e-1 4.235649450911e-1 7.890027117212e-1 4.139895543890e-1 4.477918765110e-1 1.799764277664e-1 5.276627764606e-1 5.228368732350e-2 3.161713983206e-2 5.525565513259e-3 4.347015945565e-2 5.559965805634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042010349701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015309588749e-1 5.434849067128e-1 4.463975202169e-1 6.719236766660e-1 3.995438493401e-1 5.411555042359e-1 2.706088354951e-1 5.787802462072e-1 5.099018508611e-2 3.804049655088e-2 2.326802404126e-3 5.050242660481e-2 4.672494130654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038021530075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056843028761e-1 5.202444356856e-1 4.487157194471e-1 7.598002375035e-1 4.106181011319e-1 4.754624760129e-1 1.838217788693e-1 4.729910205574e-1 8.945621048880e-2 3.538932081906e-2 1.360880867765e-2 5.881722416694e-2 6.341189383824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924120530627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774450068937e-1 5.499030239246e-1 3.706787383903e-1 7.132406073940e-1 4.751038100143e-1 5.396682460264e-1 1.973121032709e-1 3.840064370159e-1 5.525729343496e-2 6.761137484780e-2 1.432081318648e-2 2.350664579272e-2 5.606643043507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.087287383615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976571076851e-1 5.411087986764e-1 4.286215357331e-1 6.729246505640e-1 4.111222224898e-1 5.667911371759e-1 3.103306721695e-1 5.659999390319e-1 5.028896633613e-2 4.238935095803e-2 2.250840577735e-3 4.642107530212e-2 5.138108691528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996794446679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.064549697130e-1 5.465112349659e-1 4.056085818195e-1 6.886075849721e-1 3.961130773812e-1 5.467254954511e-1 2.572279137086e-1 5.529540544910e-1 5.586352293087e-2 4.955069481826e-2 2.258567143255e-3 4.327472327248e-2 4.564402601163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939260603838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742417214139e-1 5.462407911420e-1 3.652310854038e-1 7.300844112921e-1 4.612275119998e-1 5.666091767601e-1 1.926966260767e-1 4.091968419430e-1 5.434717177589e-2 5.362132856327e-2 8.901502002302e-3 2.607592696505e-2 5.078650849974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.089534746377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.423154885186e-1 4.986516648798e-1 4.475914551738e-1 7.797974108910e-1 4.569256730826e-1 4.004848320382e-1 1.920173391422e-1 4.878507598285e-1 8.987045598896e-2 4.246854074321e-2 2.776047346766e-2 5.893199678194e-2 6.486865584009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958955482038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.807712437763e-1 5.103569301103e-1 4.445925423682e-1 8.350205593587e-1 4.424060214372e-1 3.193691079737e-1 1.420312156508e-1 4.684302720322e-1 5.950654144967e-2 2.969743698626e-2 1.848859477648e-2 4.977014285253e-2 5.851487326627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939847811694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858415711798e-1 5.419670701128e-1 4.221225635121e-1 7.194474330166e-1 4.348556754042e-1 5.069139213955e-1 1.701111864603e-1 4.492242760173e-1 5.593914341564e-2 5.544863479881e-2 8.268046569632e-3 3.024425496584e-2 5.946403484573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979889419509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611173903685e-1 5.559357896775e-1 4.185534489733e-1 6.863389757934e-1 4.426416283044e-1 4.871257080882e-1 1.766921784440e-1 5.177073040657e-1 7.238765561238e-2 4.886138988157e-2 1.085980865982e-2 4.634784923247e-2 5.532029240731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042327576060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.078733346908e-1 5.096383029403e-1 4.249436626850e-1 8.136996398441e-1 4.449325981523e-1 4.855766136871e-1 1.568946618181e-1 4.748482541056e-1 7.594129288068e-2 3.339425112130e-2 8.215169428628e-3 4.514778002827e-2 6.122201467742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970578702518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939723806186e-1 5.283297582317e-1 4.441618967256e-1 7.604232905604e-1 4.094858484283e-1 4.548936548165e-1 1.695981633277e-1 5.207939610145e-1 5.620994545319e-2 3.520925022772e-2 5.521777797227e-3 3.969508737091e-2 5.228368794525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038602134155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056744968863e-1 5.453170502778e-1 4.412682560243e-1 6.880442388697e-1 4.116094094264e-1 5.352306198430e-1 2.579313207949e-1 5.709433893321e-1 5.056111835697e-2 3.331061126632e-2 2.725228515336e-3 4.644349352992e-2 4.954290103217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024469124328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109686234397e-1 5.136191945129e-1 4.400084206671e-1 7.916409721100e-1 4.698978822964e-1 4.768755478877e-1 1.456381421979e-1 4.863582238201e-1 6.057164811505e-2 3.332876638123e-2 4.848117606892e-3 3.887598738149e-2 5.183759791167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965054441129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008624871392e-1 5.221997516665e-1 4.026442611524e-1 7.533349787413e-1 4.645615751714e-1 5.481872606374e-1 1.701110100802e-1 4.280680652990e-1 5.162600711563e-2 4.480981517763e-2 4.911366060009e-3 2.570007425779e-2 4.803778863093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023923537653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.041294629427e-1 5.463618962173e-1 4.097424435592e-1 6.827201198364e-1 3.980082224532e-1 5.745729289205e-1 2.631566687487e-1 5.622268341273e-1 5.054811135196e-2 4.118922421614e-2 1.277344141532e-3 4.099752618961e-2 4.899275494853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014525255003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.119204999984e-1 5.473940084565e-1 4.019773948333e-1 6.696391959528e-1 4.121099651977e-1 5.675718241548e-1 2.467983521954e-1 5.668900853036e-1 5.129419545509e-2 4.856614881441e-2 1.246498019356e-3 4.107710458791e-2 4.803998203398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058440784027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.084298209864e-1 5.440050565416e-1 4.624876150246e-1 6.943844461011e-1 4.215480154700e-1 5.291588900077e-1 2.638586408986e-1 5.508239452169e-1 5.063488317874e-2 3.404818283484e-2 4.449006005433e-3 4.406329963009e-2 5.054898213085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023538997040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.139257897239e-1 5.396286527567e-1 4.142155877425e-1 7.065862338012e-1 4.080109412532e-1 5.547592290082e-1 2.585974240832e-1 5.461405782836e-1 4.868179504866e-2 4.154421938444e-2 2.800659746285e-3 4.176732720214e-2 4.688055900538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991508110673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.502175041799e-1 5.370822202201e-1 3.934628709948e-1 7.345826947029e-1 4.511224792448e-1 5.591233152269e-1 2.050977517856e-1 4.766995873142e-1 5.120409934826e-2 4.794259561811e-2 6.579611018128e-3 3.265813245997e-2 4.573524855959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.903555230301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.390012525929e-1 5.839232072672e-1 4.067978421162e-1 6.257478057409e-1 4.348991907477e-1 5.090925222911e-1 1.971350100317e-1 4.923002887803e-1 5.144505153203e-2 4.427030945047e-2 2.947367914310e-2 3.740270872205e-2 5.206636188492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939648502605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833949855233e-1 5.390589001740e-1 4.356799401926e-1 7.023348136271e-1 4.243684434083e-1 5.054175970427e-1 1.716648420322e-1 4.884885055237e-1 5.023110874572e-2 5.117126652280e-2 8.555889505919e-3 3.190182847791e-2 4.738038182897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935586348149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611212153184e-1 5.592498668428e-1 4.456846262468e-1 6.925876158972e-1 4.215149248435e-1 4.657612084011e-1 1.729458581327e-1 5.269860913357e-1 4.790598842415e-2 3.455323606667e-2 1.091250351208e-2 4.382777734989e-2 5.253543577778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925068659898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.184351218042e-1 5.418384307146e-1 4.558449831975e-1 6.582075244424e-1 4.547755777887e-1 4.796819774723e-1 1.440886682289e-1 4.747691663936e-1 5.363869326963e-2 3.555617568105e-2 1.838902454408e-2 4.042318522896e-2 4.942013113191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956055137938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885540119384e-1 5.433659856037e-1 4.404316443805e-1 7.320220229640e-1 5.065071019574e-1 4.996628658025e-1 1.555544824138e-1 4.081748483406e-1 5.139654299078e-2 5.006677418840e-2 1.225437256742e-2 2.399961497326e-2 4.406486981756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005754458098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.168981471518e-1 5.412009855317e-1 3.990804006447e-1 7.083418172970e-1 4.089509127590e-1 5.495891293854e-1 2.414540932086e-1 5.556020738053e-1 4.857689684688e-2 4.199849830837e-2 2.627805310009e-3 4.360388975722e-2 4.782980809222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968490096310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.106283437005e-1 5.167081834730e-1 4.497415670315e-1 7.780083521070e-1 4.484673897291e-1 4.565758872151e-1 1.584889310718e-1 4.768480329956e-1 4.567756431370e-2 3.217088436165e-2 7.054966665166e-3 3.836545475720e-2 4.975453888886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976415780773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.172733624951e-1 5.215263755955e-1 4.592661512931e-1 7.591385296088e-1 4.760432446571e-1 4.676258122910e-1 1.298410349853e-1 4.623324280276e-1 4.889547555689e-2 3.170828100190e-2 1.035320456624e-2 4.408090931140e-2 4.833097138338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005138865453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014122100124e-1 5.130307847688e-1 4.266287534294e-1 7.654509924673e-1 4.533152868661e-1 4.979248792786e-1 1.720853735109e-1 4.975920508829e-1 4.882364200791e-2 3.560705603535e-2 8.535975240041e-3 3.665456330936e-2 4.807729764440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042818061276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.089996035706e-1 5.457593863226e-1 4.478589785008e-1 6.956267300622e-1 4.073908619273e-1 5.399572832461e-1 2.466855600259e-1 5.631610215242e-1 5.205044007773e-2 3.572364004880e-2 2.952446495469e-3 4.534416317098e-2 5.130794630311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028909431590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.149496525468e-1 5.382384398401e-1 4.082457367584e-1 7.294185890699e-1 4.079884869323e-1 5.593889232426e-1 2.499215785911e-1 5.435825679066e-1 5.001701571546e-2 3.843236258707e-2 1.713712716083e-3 3.992130163177e-2 4.709106405211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968568094459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661427268766e-1 5.290590565245e-1 3.830028434067e-1 7.093960275049e-1 4.396960660571e-1 5.644305178980e-1 1.981119707241e-1 4.952923295165e-1 4.951831975320e-2 4.851778542495e-2 4.653773798157e-3 3.514094356607e-2 4.560573340758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000985532631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703068317662e-1 5.300192038536e-1 4.218870654392e-1 7.494973444988e-1 4.427981463640e-1 4.990097423520e-1 1.834869563348e-1 5.178105883113e-1 4.788000929894e-2 3.816146105678e-2 1.037314325042e-2 3.917484367758e-2 5.058019642794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952427328055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836695848874e-1 5.362912545564e-1 4.390080822110e-1 7.301164935624e-1 4.319259018602e-1 5.083066024735e-1 1.660572133633e-1 4.764997246047e-1 5.009269597250e-2 4.686895121897e-2 8.738890498103e-3 2.809355670090e-2 4.675837614581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942921519950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749325213180e-1 5.419897241480e-1 4.274637277947e-1 7.098874217107e-1 4.122055658009e-1 4.964572763805e-1 1.723731706306e-1 5.244935624711e-1 4.870978083750e-2 3.501572876343e-2 7.037585186193e-3 4.248340799982e-2 4.987204690828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989753895467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988522923373e-1 5.216218674641e-1 4.418024735553e-1 7.655694228276e-1 4.516230363824e-1 4.819115649992e-1 1.586131404630e-1 4.864316055696e-1 4.949497651127e-2 3.085901970423e-2 9.360905678831e-3 4.532174847809e-2 4.829184149625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934863969105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806746190312e-1 5.503151150953e-1 4.156602192192e-1 6.901041064222e-1 4.901541459953e-1 5.164876588076e-1 1.589028774526e-1 4.455733714587e-1 4.941062707672e-2 4.920174794341e-2 1.214000027016e-2 2.982365388429e-2 4.641582644869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017387439060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.134505577513e-1 5.399814550094e-1 4.108654761516e-1 7.101563930636e-1 4.023671276646e-1 5.461294980495e-1 2.580251850818e-1 5.522395115235e-1 5.268547029212e-2 4.333026342117e-2 2.408762434673e-3 3.818924000704e-2 4.755849860940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.914340207037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921260900861e-1 5.519628970683e-1 4.426465293262e-1 6.819647145014e-1 4.368937708014e-1 4.517539981703e-1 1.552992276202e-1 5.126225784707e-1 4.628831612192e-2 3.608281964255e-2 1.279965264228e-2 4.154017973254e-2 5.235943285287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955002722747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969576371143e-1 5.447818964997e-1 4.629879179890e-1 7.051604047080e-1 4.519969373702e-1 4.586781676871e-1 1.464344016541e-1 4.862850001628e-1 5.003725144194e-2 3.641662398502e-2 1.818242939525e-2 4.666230037084e-2 5.042175436898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980396894629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746075551373e-1 5.382424296274e-1 4.246612236933e-1 7.310362867321e-1 4.405049798975e-1 4.946114331978e-1 1.815094248193e-1 5.088570739979e-1 4.918667664057e-2 3.922146812333e-2 1.250147201501e-2 3.433569606921e-2 5.112117467806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062687044152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.071005247429e-1 5.457488068724e-1 4.807326035239e-1 7.011786819805e-1 4.226957293588e-1 5.113732898040e-1 2.596104098699e-1 5.478197801316e-1 5.326790339900e-2 3.464919222341e-2 5.315075403069e-3 4.192225054145e-2 5.127279630071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026940106770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.118203936712e-1 5.416754482335e-1 4.100429562374e-1 7.120282081721e-1 4.104222105247e-1 5.605306674253e-1 2.537619079054e-1 5.450646533442e-1 5.027788399206e-2 4.097148636286e-2 2.073681761365e-3 4.171170989859e-2 4.655889924115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971712283320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625519790500e-1 5.290299107247e-1 3.831737993029e-1 7.098594709464e-1 4.394170623198e-1 5.624922761477e-1 1.988437293645e-1 4.985622581712e-1 4.896477939245e-2 4.964570516292e-2 4.520012970279e-3 3.883782850291e-2 4.581347126466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021077402915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006364611872e-1 5.061200398025e-1 4.318736750894e-1 7.860487335121e-1 4.484220129494e-1 4.976982198813e-1 1.854404829229e-1 4.893223502576e-1 4.926329699548e-2 3.544818616991e-2 8.465157735825e-3 3.545448332218e-2 4.688430308890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932952636175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852631272915e-1 5.460840125411e-1 4.369629431026e-1 7.012510798683e-1 4.399717477143e-1 5.058475486980e-1 1.531209785202e-1 4.782468176330e-1 5.005390616979e-2 4.828529468894e-2 1.028634060722e-2 2.899920956713e-2 4.857962977308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.906478249014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616674569246e-1 5.656323465611e-1 4.232928821435e-1 6.669589755409e-1 4.193601064400e-1 4.910069377442e-1 1.740134594928e-1 5.093991766402e-1 4.996748340923e-2 3.464317140972e-2 1.298881141133e-2 4.718612183706e-2 5.036131945978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963640855600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965083950788e-1 5.391504638398e-1 4.501581489844e-1 7.392916757723e-1 4.753474275704e-1 4.567999813733e-1 1.382138673717e-1 4.772920078335e-1 4.825956776346e-2 3.276459094354e-2 1.309475608378e-2 4.660303089503e-2 5.015694208984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949293220550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.075247456396e-1 5.323661088091e-1 4.385670936414e-1 7.200176853983e-1 4.937794601160e-1 4.979015080146e-1 1.481440384614e-1 4.319692209680e-1 5.034347324455e-2 4.789921923905e-2 1.015539322839e-2 2.575638590816e-2 4.486888788125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017026933246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.217396283596e-1 5.364959527036e-1 4.016505900360e-1 7.323156123994e-1 4.158810724019e-1 5.477728959599e-1 2.424068800716e-1 5.439204164933e-1 4.851370966024e-2 3.831228120662e-2 2.528554083134e-3 3.799429499996e-2 4.749504487059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949916993867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030316670037e-1 5.304378233484e-1 4.557496500562e-1 7.328987430661e-1 4.433488607810e-1 4.609231510423e-1 1.550637303731e-1 4.899037697393e-1 4.653599590547e-2 3.161902606872e-2 8.831998879819e-3 4.186858438555e-2 4.970399321748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971917396005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.267774759487e-1 5.170141653380e-1 4.670960023393e-1 7.561524713858e-1 4.772577017047e-1 4.536332522308e-1 1.300048314377e-1 4.661308895784e-1 4.728807533247e-2 2.929373943371e-2 8.648746867643e-3 4.281623831743e-2 4.980380609021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011603236980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831451242195e-1 5.160960770196e-1 4.135240993760e-1 7.550039645519e-1 4.453687953238e-1 5.193478810868e-1 1.935082430179e-1 5.067235980734e-1 4.835537097985e-2 3.589980777234e-2 7.672387035218e-3 3.726770334392e-2 4.969018517986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929065234975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791862698989e-1 5.747843420579e-1 4.774878457720e-1 6.637714539414e-1 4.724473481320e-1 4.349119834087e-1 1.507847166913e-1 4.850208717088e-1 4.458377986151e-2 3.621382023321e-2 2.249798971027e-2 3.829398331136e-2 4.908083024792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981057547563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822947839791e-1 5.317145886792e-1 4.574925018989e-1 7.423794310651e-1 4.505766439084e-1 5.025071573802e-1 1.687612363062e-1 4.698996801376e-1 5.093841379025e-2 3.978527375225e-2 9.270452929868e-3 3.083303137980e-2 4.460435235621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998349445897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.534033845427e-1 5.288255114604e-1 4.289151747028e-1 7.377379277993e-1 4.031300669938e-1 5.308061075191e-1 2.064911099951e-1 5.371438815010e-1 4.690052539441e-2 3.401114354558e-2 4.084411892228e-3 3.685016661601e-2 5.005003393410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003188584991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.316958879503e-1 5.349375336717e-1 4.347154881413e-1 7.269961923681e-1 3.995359414695e-1 5.322006155857e-1 2.202780415832e-1 5.467858596187e-1 4.648589173577e-2 3.931263756247e-2 1.674072915045e-3 4.058409540600e-2 4.798632698300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044734651930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.294832963825e-1 5.322196651234e-1 4.511649282757e-1 7.274019056712e-1 4.238696202402e-1 5.195982515632e-1 2.426701084770e-1 5.404674658945e-1 4.728795053503e-2 3.507076755428e-2 3.947369432643e-3 4.188647282576e-2 4.966684995463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995474258316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.583189093019e-1 5.230766429717e-1 4.370825875431e-1 7.300168053351e-1 4.294748834415e-1 5.255022844348e-1 2.128437011945e-1 5.043510107902e-1 5.020274051019e-2 4.087023198042e-2 3.686388342989e-3 3.568312408699e-2 4.436494838237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014895848667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.321168655732e-1 5.349100659275e-1 4.375213479725e-1 7.400072582115e-1 4.007810043684e-1 5.316720922478e-1 2.137553257825e-1 5.456655361229e-1 4.980977147725e-2 4.081578605897e-2 1.503599691541e-3 3.926861053995e-2 4.706858469330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016804878863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.475920503212e-1 5.290941794238e-1 4.475616089346e-1 7.471392952585e-1 3.940259902176e-1 5.040342452983e-1 2.119125696104e-1 5.563772052648e-1 4.738179099786e-2 3.139362457802e-2 2.963832505895e-3 4.223948446400e-2 5.508900198766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960807820549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771358152039e-1 5.427608068233e-1 4.657348680434e-1 7.209457329483e-1 4.343262146339e-1 4.752012580438e-1 1.704550647061e-1 4.920990360308e-1 4.912215049778e-2 3.495058346172e-2 9.970515400162e-3 4.072597400763e-2 4.737980074853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004170319228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.384815916824e-1 5.295881506094e-1 4.084265511965e-1 7.310146553496e-1 4.275840476366e-1 5.395488958482e-1 2.276116629109e-1 5.274611443802e-1 5.020153838761e-2 3.705933906623e-2 3.547658670162e-3 3.707813819970e-2 4.656694529028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994196202818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.387245844825e-1 5.356822003758e-1 4.155826092077e-1 7.219305002435e-1 4.028792838441e-1 5.413709678485e-1 2.085121818807e-1 5.469147211573e-1 4.822427850544e-2 4.176836030828e-2 1.683527770557e-3 4.135786552309e-2 4.956512167051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007217812161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340344747233e-1 5.341147027016e-1 4.213924223189e-1 7.375457326429e-1 3.922508167472e-1 5.343830121918e-1 2.202717223700e-1 5.568042549570e-1 4.708015087410e-2 3.692366836456e-2 1.684942415927e-3 4.004848773705e-2 5.068342411669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.915989467015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903906251168e-1 5.634760868167e-1 4.714565592082e-1 6.663193736098e-1 4.527562806059e-1 4.811956887391e-1 1.502181713978e-1 4.496598472799e-1 4.988604108234e-2 3.606979853261e-2 1.897204678971e-2 4.060718656550e-2 4.498176127093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931333054464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153701153329e-1 5.598671939779e-1 4.945029651597e-1 6.779982712063e-1 5.046786018750e-1 4.402804356549e-1 1.253108709478e-1 4.325261966295e-1 4.780490013114e-2 3.954132434439e-2 1.877488620680e-2 2.973519776570e-2 4.494209523165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992789036280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701943810319e-1 5.223764352062e-1 4.643679844759e-1 7.395206054955e-1 4.138400668054e-1 4.661377176636e-1 1.966267856284e-1 5.482992137897e-1 4.235593776662e-2 2.586945735745e-2 4.488072191775e-3 4.508395122312e-2 5.362842764470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009628101767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.249109849124e-1 5.378875522627e-1 4.342601716636e-1 7.251571404439e-1 3.966995738568e-1 5.309359913990e-1 2.257878959278e-1 5.560391119908e-1 4.722352241955e-2 3.848477555480e-2 1.519107063776e-3 4.126025333190e-2 4.946202093957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031396953163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.311844184173e-1 5.337047534792e-1 4.382795032135e-1 7.222675924787e-1 4.232023565994e-1 5.245383292130e-1 2.359089537011e-1 5.449834860872e-1 4.802181086326e-2 3.291080205149e-2 3.178790840900e-3 4.190919496210e-2 5.130696125630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987478521788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478100421999e-1 5.280099415434e-1 4.155068745284e-1 7.258436266680e-1 4.357273418675e-1 5.413408255891e-1 2.163508456167e-1 5.044342269535e-1 5.205642900954e-2 3.953788437889e-2 3.120139799109e-3 3.340106032247e-2 4.433928331159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012680978122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.299840286221e-1 5.375674369955e-1 4.405193355778e-1 7.217567586129e-1 4.056789280625e-1 5.330998374875e-1 2.178162534694e-1 5.468837220756e-1 4.878092341405e-2 3.903155524213e-2 1.581955218594e-3 4.256225230457e-2 4.741799103958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017709305988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.472892535838e-1 5.267299500660e-1 4.397431619080e-1 7.575930893356e-1 3.925884590146e-1 5.074975885040e-1 2.157741413640e-1 5.541590542879e-1 4.729553147878e-2 3.209830090890e-2 2.738058024079e-3 3.972482049247e-2 5.447789701943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922957948554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860724909020e-1 5.679351513514e-1 4.793134494676e-1 6.700941771452e-1 4.688304759842e-1 4.655157980053e-1 1.458544656884e-1 4.462923615997e-1 4.836032594881e-2 3.651499641001e-2 2.142543801581e-2 4.150106360330e-2 4.524775443208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994558535343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.510786331660e-1 5.262229993646e-1 4.221880015533e-1 7.279114161974e-1 4.386945940783e-1 5.345625854918e-1 2.160376771660e-1 5.037924670308e-1 5.262282463368e-2 3.895728114638e-2 3.594552578707e-3 3.411346608443e-2 4.478203685198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999601751930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.358303134218e-1 5.363666429700e-1 4.234934999273e-1 7.213464707919e-1 4.009537104282e-1 5.409466639736e-1 2.132033720104e-1 5.469828878030e-1 4.920770611888e-2 3.932554026981e-2 1.577949664672e-3 4.071111404015e-2 4.965588051015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001908330538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.392239173115e-1 5.359746988181e-1 4.301126819453e-1 7.223818376834e-1 4.029021512232e-1 5.305283614501e-1 2.120549336135e-1 5.520721023307e-1 4.811635778358e-2 3.743336560607e-2 1.864759741671e-3 4.072555493464e-2 4.851760809610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972531939723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766355841156e-1 5.333528993775e-1 4.543392156906e-1 7.393053793122e-1 4.318446029982e-1 4.790299909832e-1 1.755855434463e-1 5.016015867376e-1 4.788497465552e-2 3.749371229094e-2 7.946733573492e-3 4.004160542258e-2 4.747011111939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940500133193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034963272721e-1 5.550145338265e-1 4.814302465947e-1 6.975617141181e-1 4.822440826087e-1 4.578350652503e-1 1.362957128105e-1 4.425899541681e-1 4.846367485767e-2 4.274833391933e-2 1.688822849197e-2 3.043149729656e-2 4.550076197790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007397054724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673191161940e-1 5.176646770017e-1 4.521143857360e-1 7.638123611876e-1 4.138828219662e-1 4.863456583114e-1 2.014893089786e-1 5.382898510496e-1 4.408570251246e-2 2.890492296795e-2 3.974588465081e-3 3.849645844986e-2 5.101720190331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013244623726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220405866411e-1 5.415798679857e-1 4.290683006707e-1 7.118509220967e-1 4.098563642904e-1 5.387515625160e-1 2.268316956946e-1 5.498832341540e-1 4.755521969787e-2 3.975028412115e-2 1.797439553435e-3 4.399400438888e-2 5.028514191575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042382100873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.359197970750e-1 5.299685451015e-1 4.523969682924e-1 7.549808840740e-1 4.210149192381e-1 5.169141510242e-1 2.252495779854e-1 5.347010040957e-1 4.833214027740e-2 3.071889318518e-2 3.412154385722e-3 3.916109745337e-2 4.961196868546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999374987145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.326698535510e-1 5.349451875226e-1 4.026966224873e-1 7.166784461633e-1 4.206388066984e-1 5.452099668337e-1 2.269025806209e-1 5.411238857462e-1 4.874039644159e-2 3.868668508434e-2 2.948273239787e-3 4.035824950353e-2 4.777603325210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017891382177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.225505632302e-1 5.381545918801e-1 4.418646597665e-1 7.249665195253e-1 3.953925272844e-1 5.308637208554e-1 2.294052095103e-1 5.558985430049e-1 4.876189513713e-2 3.965895452039e-2 1.757794826929e-3 4.050661454847e-2 4.810978808695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988098574373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630347217159e-1 5.269995254343e-1 4.776880153663e-1 7.575477881235e-1 3.955823595776e-1 4.211583691944e-1 1.974418096619e-1 5.668755776561e-1 4.347157286572e-2 2.691944271525e-2 3.572940598841e-3 4.854282668199e-2 5.926362478111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986992775097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893664458383e-1 5.169959209022e-1 4.328540838829e-1 7.439354062089e-1 4.279049206257e-1 4.985650388557e-1 1.851094473026e-1 5.175913292095e-1 4.735017960240e-2 3.779871773761e-2 5.035614444262e-3 3.674454262722e-2 4.774112786005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984647114415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.380267232741e-1 5.362069498086e-1 4.066679838494e-1 7.172107031138e-1 4.035992150292e-1 5.426784015699e-1 2.079853187746e-1 5.522862611074e-1 4.992130601092e-2 3.735891940220e-2 1.923688026935e-3 4.212261910898e-2 4.865902533861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010333341744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415333909828e-1 5.319352394105e-1 4.143042097510e-1 7.470927994064e-1 3.979288152259e-1 5.403403705674e-1 2.117641107229e-1 5.443385379755e-1 4.947461655097e-2 3.752667291848e-2 1.958558251802e-3 3.993560084943e-2 5.220041913071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000751293450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.403695382451e-1 5.324827846180e-1 4.076827734247e-1 7.316869898840e-1 3.955833035602e-1 5.395297908807e-1 2.191861600908e-1 5.580233485789e-1 4.570837023837e-2 3.678568805851e-2 1.930421130424e-3 4.148168031469e-2 5.030044442522e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.255675722127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.766540531315e0 1.001725342843e-1 1.576115212116e0 1.331542145101e0 1.733925958185e0 -8.528188619033e-2 -8.465742301305e-2 -1.098139395519e-1 3.169400226629e-3 8.741830144633e-3 5.811815127630e-3 6.768423081470e-3 2.641121300613e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.252553980812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.783346282965e0 9.420891187813e-2 1.570112705565e0 1.504018380195e0 1.578539780282e0 -9.263303823559e-2 -1.260319011414e-1 -8.776446949111e-2 3.639294011390e-3 8.261266976890e-3 3.870167390254e-3 9.641434824150e-3 3.345165592760e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.250079638847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.777397071904e0 9.692283048590e-2 1.513922246344e0 1.534542960172e0 1.605770204793e0 -8.593147310113e-2 -1.312452511768e-1 -9.013813299088e-2 3.832544844339e-3 8.663897349582e-3 3.969642347512e-3 9.095943364506e-3 3.277154510740e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.206040965137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.696115078539e0 1.468431237042e-1 1.461214381529e0 1.825228551198e0 1.303792507090e0 -5.009816476145e-2 -1.841199579538e-1 -3.262571631682e-2 6.058655479147e-3 1.161798141409e-2 3.169701273776e-3 1.236373857375e-2 6.481085367780e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227298227157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.712783581321e0 1.342052206078e-1 1.446107957481e0 1.837363866047e0 1.362063060432e0 -5.973614156342e-2 -1.939667517121e-1 -4.959268779846e-2 5.617846506612e-3 1.154064161798e-2 3.196523897173e-3 1.195145273697e-2 5.763657583307e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.230603022640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.727132000105e0 1.282624355915e-1 1.306171383843e0 1.868574307329e0 1.476131918718e0 -4.865719765995e-2 -2.017013636128e-1 -6.193291649961e-2 5.575614865955e-3 1.126180496302e-2 2.552973729735e-3 1.160662969467e-2 5.625431571995e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.953382458432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.342761424679e0 3.367454018336e-1 1.058698912390e0 1.794945279673e0 1.043251674528e0 1.702186420930e-1 -7.048920094333e-2 1.822851105682e-1 2.538122509888e-2 1.354752785641e-2 1.491946230139e-2 1.533890322693e-2 2.577809512730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.900486328443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.306023280652e0 3.676364365153e-1 1.115545163680e0 1.787431780316e0 8.571095295487e-1 1.428762758920e-1 -4.632728303308e-2 2.683706462168e-1 2.862033239476e-2 1.469841836488e-2 1.620325521694e-2 1.588302317253e-2 2.641546950684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.913046296805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.295332149824e0 3.638103103152e-1 1.050052426345e0 1.755157427487e0 9.838456996977e-1 2.024659284321e-1 -4.637879715829e-2 2.074045061523e-1 2.698154055545e-2 1.339947757496e-2 1.603781555387e-2 1.664654086489e-2 2.829127116143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.899507651912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.333322245445e0 3.553817626928e-1 1.081250091888e0 1.834362972817e0 8.265489947288e-1 1.575496417346e-1 -5.857823782091e-2 2.672122647360e-1 2.817472681657e-2 1.453598674499e-2 1.634766205116e-2 1.624485893656e-2 2.715468114221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.899725460181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.322677453052e0 3.584367482972e-1 1.079066957329e0 1.811679770303e0 8.511038266460e-1 1.538508128627e-1 -5.327946419119e-2 2.731286212780e-1 2.924587922533e-2 1.460456388269e-2 1.606684611354e-2 1.627774273017e-2 2.686570265293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.050839094552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.437664422889e0 2.758282482688e-1 1.223389987362e0 1.745447168995e0 1.165068891846e0 1.063083056784e-1 -1.116010148804e-1 1.301149004022e-1 2.006351117662e-2 1.426069091693e-2 1.233563501979e-2 1.247959957713e-2 1.947874729943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.822305544988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.098024084861e0 4.545780122138e-1 1.257754481363e0 1.448341050138e0 9.259166041110e-1 1.784566568002e-1 3.771918783528e-2 3.336120902653e-1 1.826733761523e-2 1.255179402005e-2 1.919158434918e-2 1.298464056595e-2 2.490802085098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.913035990745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240994275836e0 3.841600000068e-1 1.249019942645e0 1.587180752663e0 9.944087456869e-1 1.340611839450e-1 -2.701176634486e-2 2.608026934437e-1 2.038574188522e-2 1.369593922451e-2 1.651718367106e-2 1.376837713573e-2 2.505292094620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.958707058938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.382492947217e0 3.239429260862e-1 1.167296057115e0 1.843906303882e0 8.953024585106e-1 1.164951097378e-1 -8.433722999953e-2 2.207574846368e-1 2.463569523648e-2 1.418181233735e-2 1.422065420557e-2 1.513018145118e-2 2.468265852146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.007916247906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.440039467069e0 2.871723150977e-1 1.162451112664e0 1.876695264502e0 9.933153020767e-1 1.145860921475e-1 -1.108788335094e-1 1.579692473355e-1 2.210138095488e-2 1.443452933923e-2 1.343062106020e-2 1.404421562322e-2 2.255553354533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006599718376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.463404635665e0 2.762704138645e-1 1.125867350343e0 1.917614759148e0 9.768444619624e-1 1.169448753070e-1 -1.186234154617e-1 1.601674276860e-1 2.416909187391e-2 1.429940143843e-2 1.256216051055e-2 1.383985203931e-2 2.323870399970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989568311418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.371566883559e0 3.124706420355e-1 1.167385116781e0 1.707891015702e0 1.099343247082e0 1.328593435844e-1 -7.855307422862e-2 1.890992381385e-1 2.303630659003e-2 1.539105792846e-2 1.395604407886e-2 1.253895926228e-2 2.258353090542e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.156140935777e-1" y3="-1.580738345661e-1" z3="-5.356699275328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214915001765e0" y3="4.676766841837e-1" z3="-6.021639691687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.883193881204e-1" y3="2.019485352941e0" z3="1.345815658662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396287350082e-1" y3="2.887067031808e0" z3="1.256681430990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584413382993e0" y3="-2.062721926668e-1" z3="1.803303164925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.049730711101e0" y3="6.458103154619e-1" z3="2.092781284721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.299993342606e0" y3="2.164637892186e0" z3="1.474024882319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.484943820762e0" y3="3.012558016889e0" z3="1.034419535244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.970278600723e0" y3="-1.261567750528e-1" z3="-1.732550644458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.865828945437e0" y3="5.931319525051e-1" z3="1.204770488700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676989242858e0" y3="2.062798400745e0" z3="4.303165626096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.791127757121e0" y3="3.086420385231e0" z3="1.267221174482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.273218560070e0" y3="-1.286636983719e-1" z3="-3.806815891089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139771768789e0" y3="5.069957948352e-1" z3="-6.773758118891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.376131515929e0" y3="1.967726872373e0" z3="1.812707154738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459031928524e0" y3="2.884159527665e0" z3="1.450102251639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.949297748898e0" y3="-2.045534428012e-1" z3="1.782040987696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.395579816362e0" y3="6.501935352823e-1" z3="1.860485654088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624709761110e0" y3="2.157095574404e0" z3="1.184073418629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838869697358e0" y3="3.013649857909e0" z3="8.781392955265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237792645356e1" y3="-1.116257483214e-1" z3="-1.993423566956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.123618702135e1" y3="5.845473427215e-1" z3="1.386827258733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102690073411e1" y3="2.097438246734e0" z3="5.470123204557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220775948269e1" y3="2.906074229447e0" z3="1.432825037586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.464918479255e1" y3="-1.268289117686e-1" z3="-5.407848807784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351415213481e1" y3="5.614799234043e-1" z3="-5.642801994680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352851243750e1" y3="1.911292585611e0" z3="2.006946804594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474179796470e1" y3="2.896954384170e0" z3="1.235596906982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746803949435e1" y3="-1.476469104156e-1" z3="1.655312971660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571740811115e1" y3="7.972726502546e-1" z3="1.770444105320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595522795935e1" y3="2.212428751714e0" z3="1.276845248741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719090792442e1" y3="2.968383852362e0" z3="8.431416819514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970352755988e1" y3="-1.543514071140e-1" z3="-1.274882692864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.864653594700e1" y3="5.956838995570e-1" z3="1.395711520506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837985512190e1" y3="2.029171347011e0" z3="3.250901388115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.949197657708e1" y3="3.169757187294e0" z3="1.163192595166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.053853165408e-2" y3="4.351298753970e0" z3="5.937110748315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227541991332e0" y3="5.042367665321e0" z3="5.495154442556e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.119095227287e0" y3="6.364200233741e0" z3="-1.808509409272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700059537048e-2" y3="6.973340156521e0" z3="-3.973114705319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.406348121954e0" y3="4.334920780383e0" z3="-1.541332426256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273599893668e0" y3="4.995246498409e0" z3="-1.553384505065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.137643101540e0" y3="6.303743969685e0" z3="-1.423110393656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.286077403687e0" y3="6.945513381476e0" z3="1.270068204351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.788343151555e0" y3="4.450050366316e0" z3="1.364019582447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.557352546033e0" y3="4.929236849569e0" z3="-4.461852627836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644939106256e0" y3="6.252591677323e0" z3="1.219271073353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.058102747894e0" y3="6.954175180285e0" z3="1.490976201918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.477628630330e0" y3="4.360550846431e0" z3="7.671762975854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125794629312e0" y3="5.042718506615e0" z3="6.379659945005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.242304642279e0" y3="6.368767535333e0" z3="-2.099801900196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387204323306e0" y3="6.981391284907e0" z3="-4.506476919504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.776873672125e0" y3="4.331783491524e0" z3="-1.458340962867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652866673105e0" y3="4.994531086514e0" z3="-4.381359811568e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.502682696269e0" y3="6.295409785203e0" z3="-3.226083040438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.662579214732e0" y3="6.905915215622e0" z3="1.534514101765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217078825669e1" y3="4.390534555183e0" z3="1.136068384646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094403270608e1" y3="4.911635590374e0" z3="-3.427986741787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109017266320e1" y3="6.238970499677e0" z3="1.141564272185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238789698613e1" y3="6.963009334393e0" z3="9.515684586595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486232933723e1" y3="4.398683060092e0" z3="1.112137226960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349356614017e1" y3="5.087488283481e0" z3="8.874359292475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358771596312e1" y3="6.416421213679e0" z3="-1.690668982847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476471920800e1" y3="6.961634826800e0" z3="-2.086090780631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714148926276e1" y3="4.309821354549e0" z3="-1.152272441709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.605592726522e1" y3="4.991501187352e0" z3="-2.353969166799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.586332829082e1" y3="6.285858096429e0" z3="-6.657984063614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696541112076e1" y3="7.163742772171e0" z3="1.961577598632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.950333732923e1" y3="4.502623524663e0" z3="1.478293181089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828008441986e1" y3="4.939209805645e0" z3="-7.293647914555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.862528631128e1" y3="6.280228166283e0" z3="1.723267949580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.984542448567e1" y3="7.029608051349e0" z3="1.615321782327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.777216797934e-2" y3="8.278961381096e0" z3="1.498315916119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.273337658605e0" y3="9.231842133316e0" z3="8.774205326895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.387185003572e0" y3="1.073060229689e1" z3="9.517517720024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.584317081515e-2" y3="1.150299609577e1" z3="1.329328789918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501263526207e0" y3="8.472460912651e0" z3="5.668146861261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.173925272363e0" y3="9.162123838482e0" z3="1.360167988311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.315416132286e0" y3="1.082073974959e1" z3="1.757452165405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.556944742519e0" y3="1.135352306920e1" z3="-7.931739296658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892217288744e0" y3="8.487078999151e0" z3="7.958830275809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679595901005e0" y3="9.430076832670e0" z3="1.358770090503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718185444709e0" y3="1.072762823901e1" z3="-3.518279597571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.817454451116e0" y3="1.141934110360e1" z3="-3.337453246934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417006978375e0" y3="8.284331835322e0" z3="1.576726576209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149777961720e0" y3="9.244190640137e0" z3="1.239917899291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.984602518899e0" y3="1.082864955450e1" z3="1.558688485115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414171832298e0" y3="1.149967831033e1" z3="1.079295109658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815036527976e0" y3="8.489765098576e0" z3="1.225577019505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592436457912e0" y3="9.282206551304e0" z3="6.194135344805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.697896207817e0" y3="1.076238023226e1" z3="8.277872258977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.898297662515e0" y3="1.133151985607e1" z3="-1.980411448373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225779817828e1" y3="8.488034275732e0" z3="5.596313941558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110153221834e1" y3="9.437042584442e0" z3="1.484780896916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104823982272e1" y3="1.073810305833e1" z3="-4.696629996357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215357413397e1" y3="1.144423292944e1" z3="-5.635224235521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479677779452e1" y3="8.272059656729e0" z3="1.451288184409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359031281218e1" y3="9.106409814144e0" z3="1.177926430758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.340486187769e1" y3="1.086833226556e1" z3="1.828347904763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481131080287e1" y3="1.153375684711e1" z3="1.455246532012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716518251108e1" y3="8.603431957139e0" z3="1.634767587092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593092494833e1" y3="9.254867314982e0" z3="4.263400372980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608121056345e1" y3="1.073528270989e1" z3="7.159761819607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.728731876635e1" y3="1.131946202142e1" z3="-3.089411820054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965325146399e1" y3="8.503416740499e0" z3="6.922467931507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844144473846e1" y3="9.372557597151e0" z3="8.914000559688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845066675452e1" y3="1.070683083320e1" z3="-1.804422419919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957096957403e1" y3="1.139857593440e1" z3="-1.872312356228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.401435256014e-2" y3="1.284729771879e1" z3="-4.664147066441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270295998305e0" y3="1.344535783146e1" z3="-1.410376220720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.296260149706e0" y3="1.478253802832e1" z3="1.798211652628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.418395266121e-1" y3="1.560631764028e1" z3="1.195127452089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448772770518e0" y3="1.268017631822e1" z3="1.619390887090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168976081994e0" y3="1.338570192877e1" z3="1.928066021364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234404825143e0" y3="1.487232626372e1" z3="1.208947005745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467555174749e0" y3="1.573962014685e1" z3="2.313190813158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.974515035926e0" y3="1.274235256258e1" z3="-2.308004325881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.793975464255e0" y3="1.339143079268e1" z3="1.965458741468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728437617909e0" y3="1.488484617168e1" z3="2.269990184465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958820074091e0" y3="1.560792667973e1" z3="1.140715064200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.303722996457e0" y3="1.284796712997e1" z3="-2.923016514916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113584401024e0" y3="1.345172491741e1" z3="-6.504838414431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137530380096e0" y3="1.480193812386e1" z3="8.877096008430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.336285120780e0" y3="1.554879979289e1" z3="1.953449213264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.803447293201e0" y3="1.266265589334e1" z3="1.894600762257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.544810308624e0" y3="1.341368905541e1" z3="1.397605153489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.571085884491e0" y3="1.487157634382e1" z3="1.972418908746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.793634285528e0" y3="1.572082591068e1" z3="2.016279631693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234277661444e1" y3="1.274631001892e1" z3="-3.009076694683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112028327358e1" y3="1.336220561814e1" z3="2.034855033180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103132792665e1" y3="1.488597750334e1" z3="2.097635144120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234026358136e1" y3="1.555675944648e1" z3="1.732349510085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467347638036e1" y3="1.285652906934e1" z3="-7.521648949420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347789100670e1" y3="1.345355398501e1" z3="-6.508806693037e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351878693893e1" y3="1.480198095788e1" z3="1.067556388505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469632060553e1" y3="1.562042707511e1" z3="1.008260074051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721429611992e1" y3="1.267908623235e1" z3="1.794750404743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592068515976e1" y3="1.342086467675e1" z3="1.730086345218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592738672771e1" y3="1.491448345451e1" z3="2.329480478254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720392492064e1" y3="1.572867161872e1" z3="1.988668616734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971070407003e1" y3="1.272413904888e1" z3="-3.023307752408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.853210490886e1" y3="1.339753229212e1" z3="1.927330855365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850058227658e1" y3="1.491602081390e1" z3="2.203349055706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970270328053e1" y3="1.563788828360e1" z3="8.249153282826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.692688136913e-2" y3="1.710134776498e1" z3="2.317407944418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.307475077970e0" y3="1.784008536013e1" z3="2.447144036886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246895369949e0" y3="1.920177376480e1" z3="-1.458688066152e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.244676351596e-3" y3="1.979791059290e1" z3="-4.022102807160e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445076301174e0" y3="1.710741622402e1" z3="-5.838558777174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259344219577e0" y3="1.778881800878e1" z3="-5.388013108659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187527752522e0" y3="1.912480776352e1" z3="-1.060237722186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457272382095e0" y3="1.969138237697e1" z3="-3.094612655460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.792482686323e0" y3="1.705645312767e1" z3="2.405183080859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631951007753e0" y3="1.778280344047e1" z3="-2.203866235041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710640120469e0" y3="1.913469361357e1" z3="-9.513527379280e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894941901535e0" y3="1.982732773592e1" z3="-6.328808688245e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.425790091713e0" y3="1.700395329170e1" z3="2.121553217290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.081298444308e0" y3="1.779029239044e1" z3="2.873809446987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136324945333e0" y3="1.925396847113e1" z3="-5.568897545603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384033580555e0" y3="1.981660229147e1" z3="-1.440091268698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822734243950e0" y3="1.711297768428e1" z3="-5.171068167816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647712785102e0" y3="1.779103210756e1" z3="-5.541516159435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.556191506688e0" y3="1.912939933629e1" z3="-1.487728430703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821668738632e0" y3="1.968917054584e1" z3="-2.523325168187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223223769236e1" y3="1.701856877135e1" z3="2.166071423067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100523432970e1" y3="1.778825142730e1" z3="-5.170738760356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107774663454e1" y3="1.913224653239e1" z3="-1.323284665081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227229679589e1" y3="1.982900798713e1" z3="-1.108969987297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485624416318e1" y3="1.706186863903e1" z3="2.182071462535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358922603431e1" y3="1.779961275620e1" z3="2.524907742315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350905144033e1" y3="1.922095228402e1" z3="-4.055548017033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474633985073e1" y3="1.981828072899e1" z3="-1.522788827350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720869936298e1" y3="1.711368770198e1" z3="-5.156076270954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601562429142e1" y3="1.777831307726e1" z3="-1.011096070770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592042643277e1" y3="1.912728651073e1" z3="-1.210810559083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717822711252e1" y3="1.965115777881e1" z3="-5.064806667240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959335703300e1" y3="1.707551528121e1" z3="1.215876356091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840589800966e1" y3="1.776700258756e1" z3="9.719535010342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845182353317e1" y3="1.912464036648e1" z3="1.050480613755e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963297182905e1" y3="1.981729797713e1" z3="-1.184947850223e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-6.755933067972e-1" y3="1.635501990259e1" z3="-1.503225988714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.294852350796e0" y3="1.670313553794e1" z3="-1.441990553076e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.324136085362e1" y3="1.665580040791e1" z3="-1.454141996151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.362549081824e0" y3="1.429453841361e1" z3="-1.276723439373e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.000295407759e1" y3="1.425796719839e1" z3="-1.296528712993e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.711957892585e1" y3="1.419115242567e1" z3="-1.288561406684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.493758695168e-1" y3="9.894344700444e0" z3="-7.299959800515e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.230523202729e0" y3="9.761210647784e0" z3="-7.177149495651e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.445393151327e1" y3="9.915353474309e0" z3="-6.915982563102e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.709882981230e0" y3="7.873174644174e0" z3="-7.105625809706e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.094113891616e1" y3="7.934436913519e0" z3="-6.928923488797e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.818055932415e1" y3="7.497973252122e0" z3="-8.209214092407e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.527874107613e0" y3="3.024828579041e0" z3="-7.066399543245e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.936138913693e0" y3="3.120204694230e0" z3="-7.622340207087e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355464831327e1" y3="3.341491905013e0" z3="-7.572799697837e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.281747998609e0" y3="1.353254064163e0" z3="-7.950250279220e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.695728625061e0" y3="1.335886753917e0" z3="-7.769150152071e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.691713707345e1" y3="1.097999641757e0" z3="-7.759856775949e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1156,-.1581,-.0536;-1.2149,.4677,-.0602;-.8883,2.0195,.1346;.1396,2.8871,.1257;2.5844,-.2063,.1803;1.0497,.6458,.2093;1.3,2.1646,.1474;2.4849,3.0126,.1034;4.9703,-.1262,-.0173;3.8658,.5931,.1205;3.677,2.0628,.043;4.7911,3.0864,.1267;7.2732,-.1287,-.0381;6.1398,.507,-.0677;6.3761,1.9677,.1813;7.459,2.8842,.145;9.9493,-.2046,.1782;8.3956,.6502,.186;8.6247,2.1571,.1184;9.8389,3.0136,.0878;12.3779,-.1116,-.0199;11.2362,.5845,.1387;11.0269,2.0974,.0547;12.2078,2.9061,.1433;14.6492,-.1268,-.0541;13.5142,.5615,-.0564;13.5285,1.9113,.2007;14.7418,2.897,.1236;17.468,-.1476,.1655;15.7174,.7973,.177;15.9552,2.2124,.1277;17.1909,2.9684,.0843;19.7035,-.1544,-.0127;18.6465,.5957,.1396;18.3799,2.0292,.0325;19.492,3.1698,.1163;.0905,4.3513,.0594;-1.2275,5.0424,.055;-1.1191,6.3642,-.0181;.017,6.9733,-.0397;2.4063,4.3349,-.0154;1.2736,4.9952,-.0016;1.1376,6.3037,-.0142;2.2861,6.9455,.127;4.7883,4.4501,.1364;3.5574,4.9292,-.0446;3.6449,6.2526,.1219;5.0581,6.9542,.1491;7.4776,4.3606,.0767;6.1258,5.0427,.0638;6.2423,6.3688,-.021;7.3872,6.9814,-.0451;9.7769,4.3318,-.0146;8.6529,4.9945,-.0044;8.5027,6.2954,-.0323;9.6626,6.9059,.1535;12.1708,4.3905,.1136;10.944,4.9116,-.0343;11.0902,6.239,.1142;12.3879,6.963,.0952;14.8623,4.3987,.1112;13.4936,5.0875,.0887;13.5877,6.4164,-.0169;14.7647,6.9616,-.0209;17.1415,4.3098,-.0115;16.0559,4.9915,-.0235;15.8633,6.2859,-.0666;16.9654,7.1637,.1962;19.5033,4.5026,.1478;18.2801,4.9392,-.0729;18.6253,6.2802,.1723;19.8454,7.0296,.1615;-.0678,8.279,.1498;-1.2733,9.2318,.0877;-1.3872,10.7306,.0952;-.0658,11.503,.1329;2.5013,8.4725,.0567;1.1739,9.1621,.136;1.3154,10.8207,.1757;2.5569,11.3535,-.0793;4.8922,8.4871,.0796;3.6796,9.4301,.1359;3.7182,10.7276,-.0352;4.8175,11.4193,-.0334;7.417,8.2843,.1577;6.1498,9.2442,.124;5.9846,10.8286,.1559;7.4142,11.4997,.1079;9.815,8.4898,.1226;8.5924,9.2822,.0619;8.6979,10.7624,.0828;9.8983,11.3315,-.0198;12.2578,8.488,.056;11.1015,9.437,.1485;11.0482,10.7381,-.047;12.1536,11.4442,-.0564;14.7968,8.2721,.1451;13.5903,9.1064,.1178;13.4049,10.8683,.1828;14.8113,11.5338,.1455;17.1652,8.6034,.1635;15.9309,9.2549,.0426;16.0812,10.7353,.0716;17.2873,11.3195,-.0309;19.6533,8.5034,.0692;18.4414,9.3726,.0891;18.4507,10.7068,-.018;19.571,11.3986,-.0187;-.084,12.8473,-.0466;-1.2703,13.4454,-.0141;-1.2963,14.7825,.1798;-.1418,15.6063,.1195;2.4488,12.6802,.1619;1.169,13.3857,.1928;1.2344,14.8723,.1209;2.4676,15.7396,.2313;4.9745,12.7424,-.0231;3.794,13.3914,.1965;3.7284,14.8848,.227;4.9588,15.6079,.1141;7.3037,12.848,-.0292;6.1136,13.4517,-.0065;6.1375,14.8019,.0888;7.3363,15.5488,.1953;9.8034,12.6627,.1895;8.5448,13.4137,.1398;8.5711,14.8716,.1972;9.7936,15.7208,.2016;12.3428,12.7463,-.0301;11.1203,13.3622,.2035;11.0313,14.886,.2098;12.3403,15.5568,.1732;14.6735,12.8565,-.0752;13.4779,13.4536,-.0065;13.5188,14.802,.1068;14.6963,15.6204,.1008;17.2143,12.6791,.1795;15.9207,13.4209,.173;15.9274,14.9145,.2329;17.2039,15.7287,.1989;19.7107,12.7241,-.0302;18.5321,13.3975,.1927;18.5006,14.916,.2203;19.7027,15.6379,.0825;-.0269,17.1013,.2317;-1.3075,17.8401,.2447;-1.2469,19.2018,-.0015;.0072,19.7979,-.004;2.4451,17.1074,-.0584;1.2593,17.7888,-.0539;1.1875,19.1248,-.0106;2.4573,19.6914,-.0309;4.7925,17.0565,.2405;3.632,17.7828,-.022;3.7106,19.1347,-.0095;4.8949,19.8273,-.0063;7.4258,17.004,.2122;6.0813,17.7903,.2874;6.1363,19.254,-.0557;7.384,19.8166,-.0144;9.8227,17.113,-.0517;8.6477,17.791,-.0554;8.5562,19.1294,-.0149;9.8217,19.6892,-.0252;12.2322,17.0186,.2166;11.0052,17.7883,-.0517;11.0777,19.1322,-.0132;12.2723,19.829,-.0111;14.8562,17.0619,.2182;13.5892,17.7996,.2525;13.5091,19.221,-.0406;14.7463,19.8183,-.0152;17.2087,17.1137,-.0516;16.0156,17.7783,-.0101;15.9204,19.1273,-.0121;17.1782,19.6512,-.0506;19.5934,17.0755,.1216;18.4059,17.767,.0097;18.4518,19.1246,.0011;19.633,19.8173,-.0118;-.6756,16.355,-1.5032;6.2949,16.7031,-1.442;13.2414,16.6558,-1.4541;2.3625,14.2945,-1.2767;10.003,14.258,-1.2965;17.1196,14.1912,-1.2886;.2494,9.8943,-.73;7.2305,9.7612,-.7177;14.4539,9.9154,-.6916;3.7099,7.8732,-.7106;10.9411,7.9344,-.6929;18.1806,7.498,-.8209;-1.5279,3.0248,-.7066;5.9361,3.1202,-.7622;13.5546,3.3415,-.7573;2.2817,1.3533,-.795;9.6957,1.3359,-.7769;16.9171,1.098,-.776;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="16">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.156140935777e-1" y3="-1.580738345661e-1" z3="-5.356699275328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214915001765e0" y3="4.676766841837e-1" z3="-6.021639691687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.883193881204e-1" y3="2.019485352941e0" z3="1.345815658662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396287350082e-1" y3="2.887067031808e0" z3="1.256681430990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584413382993e0" y3="-2.062721926668e-1" z3="1.803303164925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.049730711101e0" y3="6.458103154619e-1" z3="2.092781284721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.299993342606e0" y3="2.164637892186e0" z3="1.474024882319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.484943820762e0" y3="3.012558016889e0" z3="1.034419535244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.970278600723e0" y3="-1.261567750528e-1" z3="-1.732550644458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.865828945437e0" y3="5.931319525051e-1" z3="1.204770488700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676989242858e0" y3="2.062798400745e0" z3="4.303165626096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.791127757121e0" y3="3.086420385231e0" z3="1.267221174482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.273218560070e0" y3="-1.286636983719e-1" z3="-3.806815891089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139771768789e0" y3="5.069957948352e-1" z3="-6.773758118891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.376131515929e0" y3="1.967726872373e0" z3="1.812707154738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.459031928524e0" y3="2.884159527665e0" z3="1.450102251639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.949297748898e0" y3="-2.045534428012e-1" z3="1.782040987696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.395579816362e0" y3="6.501935352823e-1" z3="1.860485654088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624709761110e0" y3="2.157095574404e0" z3="1.184073418629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838869697358e0" y3="3.013649857909e0" z3="8.781392955265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237792645356e1" y3="-1.116257483214e-1" z3="-1.993423566956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.123618702135e1" y3="5.845473427215e-1" z3="1.386827258733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102690073411e1" y3="2.097438246734e0" z3="5.470123204557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220775948269e1" y3="2.906074229447e0" z3="1.432825037586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.464918479255e1" y3="-1.268289117686e-1" z3="-5.407848807784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351415213481e1" y3="5.614799234043e-1" z3="-5.642801994680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352851243750e1" y3="1.911292585611e0" z3="2.006946804594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474179796470e1" y3="2.896954384170e0" z3="1.235596906982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746803949435e1" y3="-1.476469104156e-1" z3="1.655312971660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571740811115e1" y3="7.972726502546e-1" z3="1.770444105320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595522795935e1" y3="2.212428751714e0" z3="1.276845248741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719090792442e1" y3="2.968383852362e0" z3="8.431416819514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970352755988e1" y3="-1.543514071140e-1" z3="-1.274882692864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.864653594700e1" y3="5.956838995570e-1" z3="1.395711520506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837985512190e1" y3="2.029171347011e0" z3="3.250901388115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.949197657708e1" y3="3.169757187294e0" z3="1.163192595166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.053853165408e-2" y3="4.351298753970e0" z3="5.937110748315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227541991332e0" y3="5.042367665321e0" z3="5.495154442556e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.119095227287e0" y3="6.364200233741e0" z3="-1.808509409272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700059537048e-2" y3="6.973340156521e0" z3="-3.973114705319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.406348121954e0" y3="4.334920780383e0" z3="-1.541332426256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273599893668e0" y3="4.995246498409e0" z3="-1.553384505065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.137643101540e0" y3="6.303743969685e0" z3="-1.423110393656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.286077403687e0" y3="6.945513381476e0" z3="1.270068204351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.788343151555e0" y3="4.450050366316e0" z3="1.364019582447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.557352546033e0" y3="4.929236849569e0" z3="-4.461852627836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644939106256e0" y3="6.252591677323e0" z3="1.219271073353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.058102747894e0" y3="6.954175180285e0" z3="1.490976201918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.477628630330e0" y3="4.360550846431e0" z3="7.671762975854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125794629312e0" y3="5.042718506615e0" z3="6.379659945005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.242304642279e0" y3="6.368767535333e0" z3="-2.099801900196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387204323306e0" y3="6.981391284907e0" z3="-4.506476919504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.776873672125e0" y3="4.331783491524e0" z3="-1.458340962867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652866673105e0" y3="4.994531086514e0" z3="-4.381359811568e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.502682696269e0" y3="6.295409785203e0" z3="-3.226083040438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.662579214732e0" y3="6.905915215622e0" z3="1.534514101765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217078825669e1" y3="4.390534555183e0" z3="1.136068384646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094403270608e1" y3="4.911635590374e0" z3="-3.427986741787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109017266320e1" y3="6.238970499677e0" z3="1.141564272185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238789698613e1" y3="6.963009334393e0" z3="9.515684586595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486232933723e1" y3="4.398683060092e0" z3="1.112137226960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349356614017e1" y3="5.087488283481e0" z3="8.874359292475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358771596312e1" y3="6.416421213679e0" z3="-1.690668982847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476471920800e1" y3="6.961634826800e0" z3="-2.086090780631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714148926276e1" y3="4.309821354549e0" z3="-1.152272441709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.605592726522e1" y3="4.991501187352e0" z3="-2.353969166799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.586332829082e1" y3="6.285858096429e0" z3="-6.657984063614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696541112076e1" y3="7.163742772171e0" z3="1.961577598632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.950333732923e1" y3="4.502623524663e0" z3="1.478293181089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828008441986e1" y3="4.939209805645e0" z3="-7.293647914555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.862528631128e1" y3="6.280228166283e0" z3="1.723267949580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.984542448567e1" y3="7.029608051349e0" z3="1.615321782327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.777216797934e-2" y3="8.278961381096e0" z3="1.498315916119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.273337658605e0" y3="9.231842133316e0" z3="8.774205326895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.387185003572e0" y3="1.073060229689e1" z3="9.517517720024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.584317081515e-2" y3="1.150299609577e1" z3="1.329328789918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501263526207e0" y3="8.472460912651e0" z3="5.668146861261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.173925272363e0" y3="9.162123838482e0" z3="1.360167988311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.315416132286e0" y3="1.082073974959e1" z3="1.757452165405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.556944742519e0" y3="1.135352306920e1" z3="-7.931739296658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892217288744e0" y3="8.487078999151e0" z3="7.958830275809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679595901005e0" y3="9.430076832670e0" z3="1.358770090503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718185444709e0" y3="1.072762823901e1" z3="-3.518279597571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.817454451116e0" y3="1.141934110360e1" z3="-3.337453246934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417006978375e0" y3="8.284331835322e0" z3="1.576726576209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149777961720e0" y3="9.244190640137e0" z3="1.239917899291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.984602518899e0" y3="1.082864955450e1" z3="1.558688485115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414171832298e0" y3="1.149967831033e1" z3="1.079295109658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815036527976e0" y3="8.489765098576e0" z3="1.225577019505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592436457912e0" y3="9.282206551304e0" z3="6.194135344805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.697896207817e0" y3="1.076238023226e1" z3="8.277872258977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.898297662515e0" y3="1.133151985607e1" z3="-1.980411448373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225779817828e1" y3="8.488034275732e0" z3="5.596313941558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110153221834e1" y3="9.437042584442e0" z3="1.484780896916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104823982272e1" y3="1.073810305833e1" z3="-4.696629996357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215357413397e1" y3="1.144423292944e1" z3="-5.635224235521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479677779452e1" y3="8.272059656729e0" z3="1.451288184409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359031281218e1" y3="9.106409814144e0" z3="1.177926430758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.340486187769e1" y3="1.086833226556e1" z3="1.828347904763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481131080287e1" y3="1.153375684711e1" z3="1.455246532012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716518251108e1" y3="8.603431957139e0" z3="1.634767587092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593092494833e1" y3="9.254867314982e0" z3="4.263400372980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608121056345e1" y3="1.073528270989e1" z3="7.159761819607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.728731876635e1" y3="1.131946202142e1" z3="-3.089411820054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965325146399e1" y3="8.503416740499e0" z3="6.922467931507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844144473846e1" y3="9.372557597151e0" z3="8.914000559688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845066675452e1" y3="1.070683083320e1" z3="-1.804422419919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957096957403e1" y3="1.139857593440e1" z3="-1.872312356228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.401435256014e-2" y3="1.284729771879e1" z3="-4.664147066441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270295998305e0" y3="1.344535783146e1" z3="-1.410376220720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.296260149706e0" y3="1.478253802832e1" z3="1.798211652628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.418395266121e-1" y3="1.560631764028e1" z3="1.195127452089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448772770518e0" y3="1.268017631822e1" z3="1.619390887090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168976081994e0" y3="1.338570192877e1" z3="1.928066021364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234404825143e0" y3="1.487232626372e1" z3="1.208947005745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467555174749e0" y3="1.573962014685e1" z3="2.313190813158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.974515035926e0" y3="1.274235256258e1" z3="-2.308004325881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.793975464255e0" y3="1.339143079268e1" z3="1.965458741468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728437617909e0" y3="1.488484617168e1" z3="2.269990184465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958820074091e0" y3="1.560792667973e1" z3="1.140715064200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.303722996457e0" y3="1.284796712997e1" z3="-2.923016514916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113584401024e0" y3="1.345172491741e1" z3="-6.504838414431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137530380096e0" y3="1.480193812386e1" z3="8.877096008430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.336285120780e0" y3="1.554879979289e1" z3="1.953449213264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.803447293201e0" y3="1.266265589334e1" z3="1.894600762257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.544810308624e0" y3="1.341368905541e1" z3="1.397605153489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.571085884491e0" y3="1.487157634382e1" z3="1.972418908746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.793634285528e0" y3="1.572082591068e1" z3="2.016279631693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234277661444e1" y3="1.274631001892e1" z3="-3.009076694683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112028327358e1" y3="1.336220561814e1" z3="2.034855033180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103132792665e1" y3="1.488597750334e1" z3="2.097635144120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234026358136e1" y3="1.555675944648e1" z3="1.732349510085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467347638036e1" y3="1.285652906934e1" z3="-7.521648949420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347789100670e1" y3="1.345355398501e1" z3="-6.508806693037e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351878693893e1" y3="1.480198095788e1" z3="1.067556388505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469632060553e1" y3="1.562042707511e1" z3="1.008260074051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721429611992e1" y3="1.267908623235e1" z3="1.794750404743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592068515976e1" y3="1.342086467675e1" z3="1.730086345218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592738672771e1" y3="1.491448345451e1" z3="2.329480478254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720392492064e1" y3="1.572867161872e1" z3="1.988668616734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971070407003e1" y3="1.272413904888e1" z3="-3.023307752408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.853210490886e1" y3="1.339753229212e1" z3="1.927330855365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850058227658e1" y3="1.491602081390e1" z3="2.203349055706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970270328053e1" y3="1.563788828360e1" z3="8.249153282826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.692688136913e-2" y3="1.710134776498e1" z3="2.317407944418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.307475077970e0" y3="1.784008536013e1" z3="2.447144036886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246895369949e0" y3="1.920177376480e1" z3="-1.458688066152e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.244676351596e-3" y3="1.979791059290e1" z3="-4.022102807160e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445076301174e0" y3="1.710741622402e1" z3="-5.838558777174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259344219577e0" y3="1.778881800878e1" z3="-5.388013108659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187527752522e0" y3="1.912480776352e1" z3="-1.060237722186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457272382095e0" y3="1.969138237697e1" z3="-3.094612655460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.792482686323e0" y3="1.705645312767e1" z3="2.405183080859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631951007753e0" y3="1.778280344047e1" z3="-2.203866235041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710640120469e0" y3="1.913469361357e1" z3="-9.513527379280e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894941901535e0" y3="1.982732773592e1" z3="-6.328808688245e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.425790091713e0" y3="1.700395329170e1" z3="2.121553217290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.081298444308e0" y3="1.779029239044e1" z3="2.873809446987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136324945333e0" y3="1.925396847113e1" z3="-5.568897545603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384033580555e0" y3="1.981660229147e1" z3="-1.440091268698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822734243950e0" y3="1.711297768428e1" z3="-5.171068167816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647712785102e0" y3="1.779103210756e1" z3="-5.541516159435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.556191506688e0" y3="1.912939933629e1" z3="-1.487728430703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821668738632e0" y3="1.968917054584e1" z3="-2.523325168187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223223769236e1" y3="1.701856877135e1" z3="2.166071423067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100523432970e1" y3="1.778825142730e1" z3="-5.170738760356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107774663454e1" y3="1.913224653239e1" z3="-1.323284665081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227229679589e1" y3="1.982900798713e1" z3="-1.108969987297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485624416318e1" y3="1.706186863903e1" z3="2.182071462535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358922603431e1" y3="1.779961275620e1" z3="2.524907742315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350905144033e1" y3="1.922095228402e1" z3="-4.055548017033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474633985073e1" y3="1.981828072899e1" z3="-1.522788827350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720869936298e1" y3="1.711368770198e1" z3="-5.156076270954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601562429142e1" y3="1.777831307726e1" z3="-1.011096070770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592042643277e1" y3="1.912728651073e1" z3="-1.210810559083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717822711252e1" y3="1.965115777881e1" z3="-5.064806667240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959335703300e1" y3="1.707551528121e1" z3="1.215876356091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840589800966e1" y3="1.776700258756e1" z3="9.719535010342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845182353317e1" y3="1.912464036648e1" z3="1.050480613755e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963297182905e1" y3="1.981729797713e1" z3="-1.184947850223e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-6.755933067972e-1" y3="1.635501990259e1" z3="-1.503225988714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.294852350796e0" y3="1.670313553794e1" z3="-1.441990553076e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.324136085362e1" y3="1.665580040791e1" z3="-1.454141996151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.362549081824e0" y3="1.429453841361e1" z3="-1.276723439373e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.000295407759e1" y3="1.425796719839e1" z3="-1.296528712993e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.711957892585e1" y3="1.419115242567e1" z3="-1.288561406684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.493758695168e-1" y3="9.894344700444e0" z3="-7.299959800515e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.230523202729e0" y3="9.761210647784e0" z3="-7.177149495651e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.445393151327e1" y3="9.915353474309e0" z3="-6.915982563102e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.709882981230e0" y3="7.873174644174e0" z3="-7.105625809706e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.094113891616e1" y3="7.934436913519e0" z3="-6.928923488797e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.818055932415e1" y3="7.497973252122e0" z3="-8.209214092407e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.527874107613e0" y3="3.024828579041e0" z3="-7.066399543245e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.936138913693e0" y3="3.120204694230e0" z3="-7.622340207087e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355464831327e1" y3="3.341491905013e0" z3="-7.572799697837e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.281747998609e0" y3="1.353254064163e0" z3="-7.950250279220e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.695728625061e0" y3="1.335886753917e0" z3="-7.769150152071e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.691713707345e1" y3="1.097999641757e0" z3="-7.759856775949e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1156,-.1581,-.0536;-1.2149,.4677,-.0602;-.8883,2.0195,.1346;.1396,2.8871,.1257;2.5844,-.2063,.1803;1.0497,.6458,.2093;1.3,2.1646,.1474;2.4849,3.0126,.1034;4.9703,-.1262,-.0173;3.8658,.5931,.1205;3.677,2.0628,.043;4.7911,3.0864,.1267;7.2732,-.1287,-.0381;6.1398,.507,-.0677;6.3761,1.9677,.1813;7.459,2.8842,.145;9.9493,-.2046,.1782;8.3956,.6502,.186;8.6247,2.1571,.1184;9.8389,3.0136,.0878;12.3779,-.1116,-.0199;11.2362,.5845,.1387;11.0269,2.0974,.0547;12.2078,2.9061,.1433;14.6492,-.1268,-.0541;13.5142,.5615,-.0564;13.5285,1.9113,.2007;14.7418,2.897,.1236;17.468,-.1476,.1655;15.7174,.7973,.177;15.9552,2.2124,.1277;17.1909,2.9684,.0843;19.7035,-.1544,-.0127;18.6465,.5957,.1396;18.3799,2.0292,.0325;19.492,3.1698,.1163;.0905,4.3513,.0594;-1.2275,5.0424,.055;-1.1191,6.3642,-.0181;.017,6.9733,-.0397;2.4063,4.3349,-.0154;1.2736,4.9952,-.0016;1.1376,6.3037,-.0142;2.2861,6.9455,.127;4.7883,4.4501,.1364;3.5574,4.9292,-.0446;3.6449,6.2526,.1219;5.0581,6.9542,.1491;7.4776,4.3606,.0767;6.1258,5.0427,.0638;6.2423,6.3688,-.021;7.3872,6.9814,-.0451;9.7769,4.3318,-.0146;8.6529,4.9945,-.0044;8.5027,6.2954,-.0323;9.6626,6.9059,.1535;12.1708,4.3905,.1136;10.944,4.9116,-.0343;11.0902,6.239,.1142;12.3879,6.963,.0952;14.8623,4.3987,.1112;13.4936,5.0875,.0887;13.5877,6.4164,-.0169;14.7647,6.9616,-.0209;17.1415,4.3098,-.0115;16.0559,4.9915,-.0235;15.8633,6.2859,-.0666;16.9654,7.1637,.1962;19.5033,4.5026,.1478;18.2801,4.9392,-.0729;18.6253,6.2802,.1723;19.8454,7.0296,.1615;-.0678,8.279,.1498;-1.2733,9.2318,.0877;-1.3872,10.7306,.0952;-.0658,11.503,.1329;2.5013,8.4725,.0567;1.1739,9.1621,.136;1.3154,10.8207,.1757;2.5569,11.3535,-.0793;4.8922,8.4871,.0796;3.6796,9.4301,.1359;3.7182,10.7276,-.0352;4.8175,11.4193,-.0334;7.417,8.2843,.1577;6.1498,9.2442,.124;5.9846,10.8286,.1559;7.4142,11.4997,.1079;9.815,8.4898,.1226;8.5924,9.2822,.0619;8.6979,10.7624,.0828;9.8983,11.3315,-.0198;12.2578,8.488,.056;11.1015,9.437,.1485;11.0482,10.7381,-.047;12.1536,11.4442,-.0564;14.7968,8.2721,.1451;13.5903,9.1064,.1178;13.4049,10.8683,.1828;14.8113,11.5338,.1455;17.1652,8.6034,.1635;15.9309,9.2549,.0426;16.0812,10.7353,.0716;17.2873,11.3195,-.0309;19.6533,8.5034,.0692;18.4414,9.3726,.0891;18.4507,10.7068,-.018;19.571,11.3986,-.0187;-.084,12.8473,-.0466;-1.2703,13.4454,-.0141;-1.2963,14.7825,.1798;-.1418,15.6063,.1195;2.4488,12.6802,.1619;1.169,13.3857,.1928;1.2344,14.8723,.1209;2.4676,15.7396,.2313;4.9745,12.7424,-.0231;3.794,13.3914,.1965;3.7284,14.8848,.227;4.9588,15.6079,.1141;7.3037,12.848,-.0292;6.1136,13.4517,-.0065;6.1375,14.8019,.0888;7.3363,15.5488,.1953;9.8034,12.6627,.1895;8.5448,13.4137,.1398;8.5711,14.8716,.1972;9.7936,15.7208,.2016;12.3428,12.7463,-.0301;11.1203,13.3622,.2035;11.0313,14.886,.2098;12.3403,15.5568,.1732;14.6735,12.8565,-.0752;13.4779,13.4536,-.0065;13.5188,14.802,.1068;14.6963,15.6204,.1008;17.2143,12.6791,.1795;15.9207,13.4209,.173;15.9274,14.9145,.2329;17.2039,15.7287,.1989;19.7107,12.7241,-.0302;18.5321,13.3975,.1927;18.5006,14.916,.2203;19.7027,15.6379,.0825;-.0269,17.1013,.2317;-1.3075,17.8401,.2447;-1.2469,19.2018,-.0015;.0072,19.7979,-.004;2.4451,17.1074,-.0584;1.2593,17.7888,-.0539;1.1875,19.1248,-.0106;2.4573,19.6914,-.0309;4.7925,17.0565,.2405;3.632,17.7828,-.022;3.7106,19.1347,-.0095;4.8949,19.8273,-.0063;7.4258,17.004,.2122;6.0813,17.7903,.2874;6.1363,19.254,-.0557;7.384,19.8166,-.0144;9.8227,17.113,-.0517;8.6477,17.791,-.0554;8.5562,19.1294,-.0149;9.8217,19.6892,-.0252;12.2322,17.0186,.2166;11.0052,17.7883,-.0517;11.0777,19.1322,-.0132;12.2723,19.829,-.0111;14.8562,17.0619,.2182;13.5892,17.7996,.2525;13.5091,19.221,-.0406;14.7463,19.8183,-.0152;17.2087,17.1137,-.0516;16.0156,17.7783,-.0101;15.9204,19.1273,-.0121;17.1782,19.6512,-.0506;19.5934,17.0755,.1216;18.4059,17.767,.0097;18.4518,19.1246,.0011;19.633,19.8173,-.0118;-.6756,16.355,-1.5032;6.2949,16.7031,-1.442;13.2414,16.6558,-1.4541;2.3625,14.2945,-1.2767;10.003,14.258,-1.2965;17.1196,14.1912,-1.2886;.2494,9.8943,-.73;7.2305,9.7612,-.7177;14.4539,9.9154,-.6916;3.7099,7.8732,-.7106;10.9411,7.9344,-.6929;18.1806,7.498,-.8209;-1.5279,3.0248,-.7066;5.9361,3.1202,-.7622;13.5546,3.3415,-.7573;2.2817,1.3533,-.795;9.6957,1.3359,-.7769;16.9171,1.098,-.776;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40608.3752674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35046.6100878</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0984660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-339584.9580210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">40690.9721322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-226.7921072</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-42750.7079227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34637.4973828</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-6.5121667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40518.8666443</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34431.4205689</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5122735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36226.9108617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34481.7586558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9497387</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35911.1952831</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34628.7691047</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2681711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4192016</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34716.5119416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2351736</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.5639805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34856.0830963</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9013800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.2598254</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35141.3206831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5490341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4392053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35423.5994276</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2954709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.8221074</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35634.9692215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0030919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35729.2663417</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35685.2243320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2841266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.9562365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.9222142</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2771091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.2046083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35685.6566599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3715518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35699.3149885</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35704.0257319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3204383</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35696.2599036</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35697.4326808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4049422</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35695.6717261</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35696.7807153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3628225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35695.2626166</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35691.0629020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4557466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.7280780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35686.4788595</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4720750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35695.1103500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35685.9429687</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5500386</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.4651330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35685.1565341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4844603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.4458152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35685.0265901</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4941121</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.9902590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35686.0674299</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5014449</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.0318419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35686.2693848</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4759657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8616763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35686.8239760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4931004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7734218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35687.7639118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4887189</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7810088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35688.3184472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5003785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7587298</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35688.8032543</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4830825</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7547430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35689.9869051</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4896135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7601647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35691.2639299</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4877668</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7515886</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35691.7991476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4806424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7467355</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35692.2793865</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4819009</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7448986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35692.6663601</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4791794</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7528043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35692.9620352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4827524</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7478609</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.3800827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4746434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7415723</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.5211181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4774000</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7437796</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.9623824</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4761630</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7419359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.9370051</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4748814</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7404660</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.2415492</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4756143</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7388601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.3269110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4750058</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7423942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.3216594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4777239</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7386100</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.3247853</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4756157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7356213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.3540763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4768616</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7355834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.2008366</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4770173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7356724</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.2321703</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4755077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7348206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.1406411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4777899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336137</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.0683539</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4772544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.0078685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4779922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7334049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.9859949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4776113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7340166</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.9518234</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4779448</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7332552</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.9445097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4777122</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7330957</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8644904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4777340</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7334958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8810366</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4778130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7330969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8528181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4776452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7331710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8508242</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4777366</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7332524</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8418614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4776247</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7335429</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8423741</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4777394</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7331829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8354193</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775445</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7333302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8452508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775057</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7335157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8399242</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4776175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7334289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8431912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775213</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7335310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8442664</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775460</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7335998</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8475009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775385</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336296</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8495434</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7335728</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8516384</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336702</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8561578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775336</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8582463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336058</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8567717</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336633</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8596812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336180</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8606954</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8617747</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8627975</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7335872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8637010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7336034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8635670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.7335896</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8638726</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4775356</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.734658</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.937943066945e0 2.049376619562e0 2.807440580856e-1 -1.959213379639e0 1.000011671024e1 4.178809947906e-1 -5.107412870087e0 -1.730174882932e0 -3.142615365447e0 2.538310707352e0 1.305885734935e0 1.815722278465e0 -2.783932922936e0 2.863654768877e0 1.257478587069e0 6.251803932238e0 -1.305826618615e0 1.265423691128e0 2.373064013739e0 -1.069928343811e0 1.625103874570e0 1.009754270465e0 -5.840445453719e0 3.356140102154e0 -1.569981750266e0 3.595068426447e0 3.296617295962e-2 -5.279058256655e0 1.819607163775e0 1.855027205939e0 2.357568091267e0 3.996090778119e0 1.428111335441e0 2.736654145155e0 -5.473126770337e0 -2.454480234964e0 5.419127890966e0 2.389649206637e0 -1.742429424434e-1 8.862077148104e-2 7.521753314290e0 1.852527201999e-1 -2.920570622154e0 1.995066977618e0 -1.917698923702e0 2.110168240864e0 7.059554047494e-1 2.435687091983e0 -2.389833662508e0 2.974237364158e0 1.254003319640e0 6.821057067115e0 -4.301622305232e-1 
2.075910647076e0 1.725908187625e0 -3.842304943997e-1 1.807204008438e0 -1.113674006236e-1 -5.556267051426e0 2.588738755589e0 -4.407919117051e0 1.679941839477e0 1.961670635140e-1 -5.141890360958e0 1.235311706162e0 1.845039693735e0 2.155765962879e0 1.648087935392e0 1.167001964138e0 1.572342390542e0 -2.642146940212e0 1.231145711623e0 5.603014238903e0 4.056518514281e0 1.673768023449e-1 6.712653475891e-1 3.464964030884e0 -1.706767488885e-1 -1.147781984676e0 5.030238876263e0 2.807421187964e0 -1.636927819957e0 1.008034831732e0 1.784629290738e0 -5.327415577547e0 8.387430585596e-1 -2.318164628987e0 5.514895626727e0 -6.289920761228e-1 -7.880390095358e-1 -1.731472478546e0 2.233802805664e0 2.299234279070e0 -6.317771086946e-1 -6.472957042088e0 1.391950169512e0 1.697509301865e0 4.769405727710e0 8.983428962950e-2 -3.886304870167e0 4.269028355028e0 1.993114062966e0 3.550338644439e0 6.432400903585e0 1.855690443255e0 6.937247929480e-2 -7.936050194586e0 -2.066708916631e0 -4.833683048712e0 -3.738203922025e0 3.369740989685e-1 
6.224145373718e-1 -4.062792215626e0 1.067322673558e-1 -5.152511062758e0 -8.925456270239e-1 4.479025669232e-1 2.524629591349e-1 4.864464035693e0 -2.627780235181e-1 -8.487118043455e-2 -4.064289586003e0 -4.456484383810e-2 -4.502967854278e0 -1.574559949985e0 -1.097253676824e-1 4.997144719605e0 1.664335491399e0 8.591027914635e-2 4.917824477846e0 2.993242380880e0 3.117265249995e0 3.394341064851e0 1.554696035579e-1 2.134489789516e0 4.847884633646e0 4.984305574571e0 6.984582599544e-3 -6.554980392711e-2 4.825669955721e0 8.258325010976e-1 -4.690006096554e0 2.734322320133e0 3.001079208979e0 -5.176196803535e0 -4.418185898972e0 8.979482455938e-1 8.586618773712e-1 -3.780489646796e0 3.868910022648e-1 -5.436726676150e0 -1.362606792651e0 5.328095322336e-1 5.559820084154e-1 4.222700445187e0 -4.981260537797e-1 6.216014723569e-1 -3.972025792981e0 -1.082707185932e-1 -5.009809107977e0 -1.879899378912e0 -1.565662138172e-1 5.298061888812e0 1.931366091533e0 -3.791289962695e-1 5.127385460622e0 3.431336128249e0 3.250456046745e0 
3.318699357189e0 -3.405539048289e0 1.707958037487e0 5.574325798165e0 3.488080077491e0 -9.509140701094e-2 -2.254285148376e0 4.446375494982e0 8.329327239975e-1 -4.169083408178e0 3.468820757730e0 2.502757503877e0 -5.556798892950e0 -2.684065029549e0 2.270568028385e0 1.360885030646e0 -4.131833967581e0 8.905893542535e-1 -4.953104801017e0 -3.308263761175e0 4.323670021750e-1 1.153111732986e-1 4.173090867409e0 1.778430323261e-1 3.218160940427e0 -4.144282097919e0 3.391770766372e-2 -5.992452805511e0 1.052026303051e-1 -4.097077890387e-1 8.047537168906e0 3.885670524918e0 -3.936344415853e-2 5.586196791892e0 5.780659421139e-1 -8.405201134384e-1 4.785065022915e0 -8.257021265851e-1 1.993419410554e0 3.539090637571e0 7.641515640004e0 2.401596477150e-1 -4.483572089831e0 5.232273092273e0 -2.203124823512e0 -2.969756669902e0 3.015640863252e0 1.726958016520e0 5.791236704602e-1 5.403396293214e0 3.154823802854e0 -7.659059102759e-1 -1.624707709547e0 1.760947734218e0 5.013550906127e0 -2.397208129295e0 1.771470777820e0 
-1.662600630508e-1 -3.259010107610e0 1.416046006828e0 -3.103275371679e-1 -4.145858913341e-1 -3.349061058314e-2 -2.189836373877e0 1.835252114773e0 -8.009872242135e-1 -4.520085635338e0 -3.414482948587e0 1.660202988170e0 -5.720758890115e0 2.208425144298e0 3.772117847724e-2 -9.094913115689e-1 -1.171529457695e0 -3.984693553248e-2 5.855034822804e-1 -4.458952111521e0 4.510574918015e0 -2.024000592324e0 -3.431929335643e0 -3.942115262973e-1 6.323856084332e0 -3.629481156559e-1 -1.301788569395e-1 -1.243368605091e-1 5.389658934889e0 4.165022118940e0 2.049330017822e0 1.610681908103e0 -4.779105771810e-1 5.069672673675e0 -3.106473880055e0 3.179241033439e0 -2.270007862268e0 -3.158390365026e0 7.306473059441e-1 2.088142457173e0 -1.184514628569e0 1.798405225674e-2 -4.269999721372e-1 -8.791035677531e-1 2.048560272852e-1 -3.764904351001e0 -2.795215072813e0 1.974131587058e0 -5.271287259698e0 3.697109113541e0 9.248977757009e-1 6.311624871809e-1 2.682839868772e-1 1.006109598473e0 2.570483657542e-1 -5.045530636982e0 4.066038669424e0 
1.514689707676e0 -3.302636766799e0 -5.608986191891e-1 7.318517160087e0 -2.583861139687e0 -5.834696202822e-1 6.891137464073e-1 4.682573496263e0 2.759356424523e0 9.431861254375e-1 1.749765341589e0 -4.248419381714e-1 4.505658865574e0 -2.893183346315e0 1.342593704033e0 -1.936036383980e0 -3.003271294102e0 1.535472076227e0 -1.373838856757e0 1.716318837984e0 2.197086643481e0 3.031859278475e0 -5.660284059813e-1 2.176595783893e0 -3.616818605242e0 -2.141682251739e0 1.247911692963e0 -4.347510400328e0 3.562053087684e0 6.808783927172e-1 1.047171473181e0 1.111697377124e0 1.442473195015e0 -4.177242614680e-2 -5.680912698362e0 1.282589374795e0 -2.183107717963e-1 -3.624151157788e0 -1.482357545312e-1 4.404559178580e0 -1.117285614717e0 -1.229084368673e-1 4.399730395047e0 -2.496663733481e0 6.092130959511e-1 -4.735147089910e-1 3.333289082571e0 5.765278846602e-3 3.249784950495e-1 4.077270051049e0 -6.085676273230e-3 3.760699269836e0 6.220633020014e-1 -3.018164356660e0 1.685288546808e0 3.647073006821e0 -8.559699653214e-2 
2.918993055568e0 3.044451319114e0 -1.946803842196e-1 8.713153728478e-1 1.319154239946e0 -1.264006636982e0 5.523128285672e-2 -4.101393944084e0 4.331987818315e-2 -4.703881479291e0 3.345563058856e0 1.593405107450e-1 -4.040466974758e0 3.631864598712e0 8.111545865507e-1 6.785826150848e-1 8.931684942469e-1 5.494152122573e-1 -3.574941184368e0 -9.244079985631e-1 1.600483469985e0 4.429559528817e0 -2.330931955034e0 3.818002030511e-1 1.525918375658e-1 2.798399127918e0 -2.818399336402e-1 -8.813242757850e-1 3.996892618574e0 6.294082114014e-1 2.871851967433e0 -2.182422395331e-1 7.591367059498e-1 1.751458252271e0 4.190565181657e0 1.724837825150e-1 2.990468597186e0 2.900994873813e0 4.586313652784e-1 -4.374144579852e-1 1.356142628928e0 1.330989662562e0 4.396051210143e-1 -3.836398475866e0 -4.449662070158e-1 -4.699292159221e0 3.185069827302e0 5.677437597900e-1 -4.844089068494e0 4.106726298668e0 -2.420187725486e-1 1.028728419581e0 -1.310279413177e-1 -3.913974315776e-1 -4.171538797207e0 5.837671134194e-1 4.446150180866e-1 
4.995037271865e0 -1.908234942866e0 3.174410932944e-1 6.260698227450e-1 2.914816938741e0 -2.327877155043e-1 -4.120881325983e-1 4.048472517329e0 5.480939529439e-1 3.480555360218e0 -1.258843282092e0 1.652088306356e0 1.196534370444e0 4.067733842296e0 -5.202869607940e-1 3.331695522502e0 3.704779651732e0 -1.043419277660e0 8.330900737043e-1 1.169191886787e0 3.209115363723e-1 3.110000118243e-1 -3.703626656821e0 -2.475133774125e-2 -4.613780418497e0 3.019270962923e0 3.990418251551e-1 -3.598763062361e0 3.421663693591e0 4.485819310345e-1 -1.534239314227e0 2.577838426709e-1 1.793477787633e-1 -3.719555174295e0 -1.252269906805e0 1.596948460653e0 -1.387499043719e0 -1.132703710485e0 -2.514614538007e0 1.242270615527e0 -2.537489885147e0 -4.024598886178e-1 9.028596608499e-2 -3.719614006630e0 1.053157237062e0 -1.336057674679e0 -2.042638039083e0 -2.383435246632e-1 -5.966756389697e-1 -3.259286800775e0 8.422707358233e-1 -4.999225207508e0 -3.457015905262e0 1.270946350206e0 1.637773729990e0 -1.786506270424e-1 -4.353890188871e-1 
5.442071713196e-1 5.875978593427e0 4.410945276766e-1 3.752111502063e0 -6.854626896359e-1 -4.079853108033e-1 3.646715417047e0 -2.709443937461e0 7.852824123480e-1 -5.361197119327e-1 -7.789236605465e-1 -5.341851213039e-1 7.765955377302e-1 -2.879610120473e0 -4.690007141979e-1 -3.683166795750e0 8.625381486060e-1 -2.143182786123e0 1.447997078670e0 -1.109380282080e0 -3.139001673421e0 -2.342597166355e-1 -7.593813896393e0 1.931455920904e0 -1.395239187579e0 -1.838162788897e0 -3.881859386286e-1 1.401918209424e-1 -3.273483604781e0 6.071496548613e-1 -5.142045864559e0 -3.723655112981e0 9.554153326322e-1 1.561392462670e0 -3.710995168083e-1 -3.800891126820e-1 6.580140436941e-1 5.936207709000e0 4.132011260680e-1 3.931193249191e0 4.196217551255e-1 -2.422191261839e0 4.931821979934e0 -3.667397620003e0 1.064473505089e0 -3.734551882770e-1 -7.688363160467e-1 -6.104152930345e-1 1.262571248844e0 -2.308687847308e0 -4.029697639375e-1 -3.892416944753e0 -8.612712795054e-1 -1.890359255881e-1 -2.092734108116e0 -1.475393681050e0 
-1.958347120579e0 -2.206086030072e-2 -6.048049586580e0 1.507725987291e0 -6.477356807666e-1 -2.780368186709e-1 -6.771694516827e-1 1.402233326454e-1 -3.851766743999e0 7.597697094838e-1 -2.986010528766e0 -2.748127121249e0 6.639296108659e-1 1.928008880362e0 3.988159092847e-1 -3.157478496430e-1 1.811314030377e0 8.561249322473e0 7.184073232148e-1 3.023090954559e0 -7.099731556920e-1 6.064274413954e-1 2.389063127300e0 -1.923437582577e0 -1.274214702290e-1 -1.164389037152e0 -9.616992895437e-1 -1.512003878978e-1 5.786231149124e-1 -3.594628882250e0 -3.483545932947e-1 2.756943022186e0 -7.020393822024e-1 2.157686443991e0 1.326802754671e0 2.388618881550e0 5.232633567051e-1 -1.863767420719e0 1.706676168406e0 2.979070999778e-1 -3.269579099853e0 8.119970382059e-1 -1.491307897710e0 2.217487180377e0 8.987750465385e-1 -1.894582697454e0 -1.064918235302e0 -1.081546982033e0 -1.789359612861e0 6.631714102437e0 1.072058823214e-1 -8.765256905689e0 -2.515758815230e0 -2.749061083680e0 -9.725271614549e0 -8.433063313610e0 8.761081893503e-1 
-8.638642765884e0 -2.101740082664e-1 1.815470523466e0 -1.053509916782e1 -2.569670112616e0 1.931917826379e0 -1.055989731499e1 -3.946720925734e0 -7.124453305766e0 -4.999632900085e0 -4.287297401474e0 -5.735762139678e0 -2.112943753646e0 -5.583389304532e0 -7.370549977474e0 -4.024693532497e0 8.608628415831e-1 -3.231317468688e0 -9.373475408999e0 -4.803420679304e0 -9.369703500761e-1 -8.458284861676e0 -3.408050524007e0 -1.127941049332e0 -9.035343389176e0 -2.867348175003e0 -9.144679870429e0 -4.903888880519e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.361433247693e-1 1.629924823607e-4 7.239010144783e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.055989731499e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.115325270227e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.055989731499e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030321303652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.108000861210e-1 5.449965990286e-1 3.982370239531e-1 6.721546263277e-1 4.430831745631e-1 5.740475495359e-1 2.626587970093e-1 5.271164117282e-1 5.786762009304e-2 4.726915667982e-2 2.241381040150e-3 3.607739052229e-2 5.377148704940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984803579295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598259145465e-1 5.182311388348e-1 4.724319465631e-1 7.414418422790e-1 4.281374114322e-1 4.197250019695e-1 2.149765525696e-1 5.561961331266e-1 4.295335064700e-2 2.613074433157e-2 2.809681427523e-3 4.650873215869e-2 5.543512940843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033457359076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.887710121842e-1 4.983920367638e-1 4.348829947932e-1 8.134447064952e-1 5.342047317059e-1 4.220653183352e-1 1.509202924520e-1 3.554412493528e-1 5.730037863538e-2 5.657201023639e-2 2.697650226282e-2 3.787934270715e-2 5.660678315205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022667903091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.527835688207e-1 5.350262098575e-1 4.073970836041e-1 7.174065649478e-1 4.157190724094e-1 5.294101127933e-1 2.242016956337e-1 5.358015658806e-1 5.786845094874e-2 3.952881430708e-2 4.926095961198e-3 4.129805917222e-2 6.130060875505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958991492494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.709828156273e-1 5.119308489140e-1 4.674166170869e-1 7.664703878034e-1 5.116077874590e-1 4.520385459773e-1 1.246619909202e-1 3.676620397199e-1 5.287591301484e-2 5.061603671447e-2 1.010184452167e-2 2.320154665956e-2 4.942511807526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943324635212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.828456911667e-1 5.232777588792e-1 5.107615120639e-1 7.472044040847e-1 4.829936237067e-1 3.950679103936e-1 1.215574851963e-1 3.867201462476e-1 5.506405910810e-2 2.986207221829e-2 1.842599202795e-2 4.090092595549e-2 4.864305416352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966798395289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.344744492109e-1 5.589868713861e-1 3.845355641606e-1 6.453361846110e-1 4.200094750863e-1 5.029204210567e-1 2.045787432768e-1 5.400299067506e-1 8.260294649502e-2 5.194617144178e-2 2.191537128734e-2 6.006351138803e-2 5.939877913802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929804738498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894893811910e-1 5.429459838419e-1 3.576678400155e-1 7.120863923800e-1 4.510366606689e-1 5.721711728513e-1 1.729510038610e-1 4.362461394005e-1 5.199217273180e-2 5.554098176535e-2 8.902612189212e-3 2.578544086596e-2 5.298895673528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023542066941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.085669865108e-1 5.443944346833e-1 4.068278718286e-1 6.786333058277e-1 4.066879388439e-1 5.743055643780e-1 2.576127149740e-1 5.573433865094e-1 5.340352251804e-2 4.469854515993e-2 2.091187504380e-3 4.127156095780e-2 4.770504724531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963684847607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766063769834e-1 5.292848920204e-1 4.364696911545e-1 7.606196814541e-1 4.269647295295e-1 4.627369932960e-1 1.830074194450e-1 5.044307699996e-1 5.147431988465e-2 3.468788731078e-2 5.929369845346e-3 4.010997817266e-2 5.136273851144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010482048484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.386897011700e-1 5.037358272776e-1 4.074242029318e-1 8.017043011899e-1 5.229561448658e-1 4.991349348080e-1 1.409006800376e-1 3.838864238689e-1 7.641909860449e-2 3.970907418388e-2 8.405275802253e-3 3.936069438977e-2 4.815568935426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023079512308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.311614270183e-1 5.272949461700e-1 4.551642450080e-1 7.747628499357e-1 4.421944724626e-1 5.195387476985e-1 1.779634607284e-1 3.294947517865e-1 7.078140356576e-2 4.258743299153e-2 3.318177782135e-2 5.795343259480e-2 6.100056452715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022892359474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.137141281856e-1 5.432795417511e-1 3.835287047831e-1 6.784446337316e-1 4.276216079064e-1 5.777844171862e-1 2.591211029425e-1 5.444454088064e-1 5.525800583298e-2 4.591624925478e-2 2.059011675887e-3 3.873235051340e-2 5.298719690415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997197903117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.387591003170e-1 5.300769304774e-1 4.605793083109e-1 7.239389053315e-1 4.178463570890e-1 4.603297862650e-1 2.287632453363e-1 5.570497757843e-1 4.556940858819e-2 2.907697528546e-2 3.687509865094e-3 4.682378785847e-2 5.469681260794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984546184852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.630569005808e-1 5.237504208793e-1 4.015751145815e-1 7.873403852401e-1 5.468336883129e-1 4.416783203038e-1 1.506941223019e-1 3.446906587082e-1 5.506124269030e-2 6.172456888775e-2 2.803044460908e-2 2.699913049005e-2 5.311118726694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009588923299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.565046537657e-1 5.438463000453e-1 4.110571126024e-1 7.267951961876e-1 4.237677686696e-1 5.237460030285e-1 2.002927805305e-1 5.012476331780e-1 6.044490474446e-2 3.680273428850e-2 7.664332997133e-3 5.411628667656e-2 6.330321658497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968404657026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.717194782455e-1 5.092223757565e-1 4.710823290159e-1 7.777302608566e-1 5.148789707829e-1 4.425023851524e-1 1.228529362499e-1 3.683491182241e-1 5.177174171287e-2 5.175143544153e-2 1.050275248503e-2 2.468483971755e-2 5.135603338512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954202842265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.627676140549e-1 5.217079227382e-1 4.977799341035e-1 7.772177715976e-1 4.791536142321e-1 4.039331634476e-1 1.309117341391e-1 3.870852490734e-1 5.471724961843e-2 3.055921179412e-2 1.616373971226e-2 4.162294262650e-2 5.058269512751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990476468995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.555169414174e-1 5.459604539572e-1 3.918710402071e-1 6.909960263087e-1 4.324065109846e-1 5.033724807800e-1 1.957356774983e-1 5.120686354356e-1 7.988863933758e-2 5.148558440117e-2 1.788397746585e-2 5.469357531516e-2 5.859692588617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922637960489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885690236277e-1 5.431101858741e-1 3.569075928136e-1 7.063810420643e-1 4.508450047594e-1 5.741692210301e-1 1.765288091420e-1 4.312875799642e-1 5.160732434325e-2 5.584242870414e-2 8.545361142138e-3 2.821279457509e-2 5.063159244888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010267716328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.154193058304e-1 5.424376086873e-1 4.014408907562e-1 6.833979010461e-1 4.098464243012e-1 5.652948949862e-1 2.479145465077e-1 5.574410598600e-1 5.316317362354e-2 4.041329174105e-2 2.115941358947e-3 4.365814203005e-2 4.772453559922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958652478629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005159598549e-1 5.266873384309e-1 4.636321380287e-1 7.616252889930e-1 4.206129784339e-1 4.363435929478e-1 1.617014305386e-1 5.034969470100e-1 5.158845701487e-2 3.200751846169e-2 7.487404248826e-3 4.101065161620e-2 5.194277304997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024191080905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163228171350e-1 5.105304218699e-1 4.288695044176e-1 7.895543918914e-1 4.704412454937e-1 4.816985465806e-1 1.530526693388e-1 4.530894584988e-1 7.510117022248e-2 3.737662269831e-2 9.229786973978e-3 4.533917103233e-2 5.358527475171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982508279163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.255093813037e-1 5.278312900188e-1 4.456721091547e-1 7.609795688379e-1 4.615209003270e-1 4.862759425262e-1 1.452297163620e-1 4.050589725106e-1 6.620492346246e-2 3.240569163064e-2 1.355022556223e-2 5.661727970323e-2 5.565227776359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993469350087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.269483714787e-1 5.383697247938e-1 3.770051151138e-1 6.995856821827e-1 4.580608722065e-1 5.721781737623e-1 2.371691415566e-1 4.956295949549e-1 5.612961969325e-2 4.623187479083e-2 3.251484256369e-3 3.579103244665e-2 4.711866285021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044392327075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193333632381e-1 5.358986760783e-1 4.343981250779e-1 7.193353357093e-1 4.031332503407e-1 5.297060864302e-1 2.612417141363e-1 5.589119072900e-1 4.866482927809e-2 3.516661261039e-2 3.176672375942e-3 4.244866476222e-2 5.297708974801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956798929766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.402405137740e-1 5.400331583260e-1 4.135196797886e-1 7.470089708166e-1 5.418940360602e-1 4.769057478311e-1 1.505654415526e-1 3.412779263359e-1 5.464273444798e-2 6.187355248142e-2 1.968051490742e-2 1.898816128161e-2 5.016849216273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017284156019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747485830748e-1 5.380160357359e-1 4.103221619117e-1 7.083285357094e-1 4.387083555164e-1 5.096946279477e-1 1.928643283597e-1 4.689220196862e-1 7.613326901860e-2 3.914964331601e-2 2.057706874444e-2 7.306755636381e-2 6.675197063401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948021477049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.829445179450e-1 5.188294005252e-1 4.285082548410e-1 8.022366683497e-1 4.922549692732e-1 4.077702532320e-1 1.400092636768e-1 3.683226806948e-1 5.359751901230e-2 5.167237188100e-2 1.906246570132e-2 2.861891330958e-2 5.419419860667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980405697197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.375543473492e-1 5.330988863811e-1 5.014791531802e-1 7.746672880618e-1 4.557366024866e-1 4.601035461248e-1 1.559720273699e-1 3.352286161534e-1 5.556253839869e-2 3.873063242332e-2 2.721635951414e-2 5.109914616929e-2 5.395655358503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003997606580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.432198875325e-1 5.531239175792e-1 3.939646394443e-1 7.222919707572e-1 4.160837502230e-1 5.053226614687e-1 2.070055474806e-1 5.269187899559e-1 7.572178457219e-2 5.338180828149e-2 1.019962317206e-2 4.134215715029e-2 5.542106896300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981968105346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038409919444e-1 5.150345969908e-1 3.955306595825e-1 7.789992447555e-1 4.590727694557e-1 5.424266821779e-1 1.656567591157e-1 4.378832651623e-1 4.759803899239e-2 4.404059247786e-2 4.188095483048e-3 3.495932180344e-2 5.273708740469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014968776740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.041734129694e-1 5.442731950776e-1 4.045767085628e-1 6.688046414084e-1 3.952049617974e-1 5.829541885618e-1 2.690096153245e-1 5.534301317658e-1 5.509797886215e-2 4.722681032180e-2 2.636700501302e-3 3.939855900940e-2 4.818187257739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971946767103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.239028402195e-1 5.497205833257e-1 4.173495522446e-1 7.053055748936e-1 4.133460495648e-1 4.954579618081e-1 2.284325516934e-1 5.447980767675e-1 5.221502255318e-2 3.878231529121e-2 5.414388427446e-3 4.414329564640e-2 5.307855466735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023923671002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.738119339056e-1 4.808392382924e-1 4.168804152421e-1 8.748499487180e-1 5.520391806340e-1 4.695428604342e-1 1.188429714699e-1 3.538550903841e-1 7.006650093328e-2 3.788637365937e-2 5.923052494938e-3 3.061111160015e-2 3.877499323398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060052694307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.804047610096e-1 5.015261819749e-1 4.836011678367e-1 7.881185843223e-1 4.645967978185e-1 4.962294143528e-1 1.620747203517e-1 3.123740553417e-1 6.990094583803e-2 4.960696092142e-2 3.556068075372e-2 5.495938327611e-2 6.109904050955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000387486694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103971703448e-1 5.023446551859e-1 4.287594735101e-1 8.189483424558e-1 4.298030572412e-1 4.748355372416e-1 1.607586961513e-1 5.060038268875e-1 4.319867494879e-2 3.398935636020e-2 3.095100189898e-3 3.632059241027e-2 5.193300376695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000275269590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.106445385061e-1 5.051860847027e-1 4.596605973819e-1 7.817096518839e-1 4.168677789131e-1 5.052684295297e-1 1.604640870363e-1 4.843106656654e-1 4.703198965664e-2 3.873070666555e-2 3.228130889397e-3 3.613398518808e-2 5.103862357093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021100559641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.086276950664e-1 5.441957268817e-1 4.042264648627e-1 6.688258441684e-1 4.023435936885e-1 5.766966988775e-1 2.563626206672e-1 5.665932007513e-1 5.331938245127e-2 4.410695089323e-2 2.391577581379e-3 4.526026187517e-2 4.815054187642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054132150599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075058298861e-1 5.387911208484e-1 4.321318007142e-1 6.914658800942e-1 4.055930997598e-1 5.527464863039e-1 2.795313046846e-1 5.628381196899e-1 4.883474432126e-2 3.894115229247e-2 2.365232296950e-3 4.345576095932e-2 4.993161874802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.069090063117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.140802515757e-1 5.344439445519e-1 4.195466120922e-1 7.112096998356e-1 4.120254882371e-1 5.519627490579e-1 2.776035827110e-1 5.650975407720e-1 4.817607486084e-2 3.777450193594e-2 2.114357741269e-3 4.311258859446e-2 5.194267115106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996868524243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.121835585335e-1 5.453040460912e-1 3.984310375937e-1 6.750700818664e-1 3.898965990638e-1 5.663451158937e-1 2.434226276043e-1 5.754854518839e-1 4.892590601512e-2 4.468482958772e-2 8.314592621970e-4 4.814278665124e-2 4.814502419606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029286223656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.125640876983e-1 5.406127345016e-1 4.055452063932e-1 6.836495568602e-1 4.040421338844e-1 5.624016596710e-1 2.647891651473e-1 5.694583855241e-1 5.165519765511e-2 4.158853700023e-2 1.826990721515e-3 4.464957471139e-2 4.650299388762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948943376745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124292369491e-1 5.285190959787e-1 4.467246243096e-1 7.621885987185e-1 4.195430739903e-1 4.174147808719e-1 1.613329481428e-1 5.159764923414e-1 4.974251870242e-2 2.974124307303e-2 7.953696184628e-3 4.244500025047e-2 5.493206723179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978343290775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.385988361405e-1 5.471769489757e-1 4.098533344043e-1 7.102415277805e-1 3.898603810491e-1 5.247304044713e-1 2.160152783533e-1 5.518658554198e-1 4.811263899226e-2 3.518770093446e-2 5.932893938971e-3 4.369407018696e-2 5.707342012807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037919417082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029794002493e-1 5.448784555148e-1 4.430005154872e-1 6.838033506814e-1 4.084589392843e-1 5.388300942035e-1 2.576428343204e-1 5.655623738061e-1 5.151512717037e-2 3.458120783763e-2 3.589650073337e-3 5.123682548380e-2 5.184064297028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947069609764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065340361320e-1 5.289271807819e-1 4.467069669294e-1 7.294416123186e-1 4.263617122659e-1 4.866068844110e-1 1.545315979214e-1 4.651711041104e-1 5.290525679915e-2 5.381314451192e-2 8.107222572742e-3 2.812706994888e-2 5.983582106094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972335152106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149129646660e-1 5.249318914445e-1 4.697042639840e-1 7.966278082294e-1 4.327412973724e-1 4.015995856962e-1 1.575159259916e-1 4.869120849903e-1 5.121691722668e-2 2.754403105784e-2 9.451963124164e-3 4.215095374600e-2 5.702546457700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992705946319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.179985784897e-1 5.017782564168e-1 4.304726893393e-1 8.176782497022e-1 4.317932037512e-1 4.644870562608e-1 1.578426953158e-1 5.016505102637e-1 4.378396419306e-2 3.344119969704e-2 3.444503039984e-3 3.675369789653e-2 5.158134195285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990390281175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045225108490e-1 5.070450815780e-1 4.455672522434e-1 7.894713936984e-1 4.136923194408e-1 5.073152894010e-1 1.620786725214e-1 4.855376498291e-1 4.712752371256e-2 3.927115573305e-2 3.581756726098e-3 3.460296594630e-2 5.057670949639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040414396264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056604128930e-1 5.454854197800e-1 4.307043318236e-1 6.651751575360e-1 4.126449524129e-1 5.624335914898e-1 2.565497662755e-1 5.645881115227e-1 5.344616541177e-2 4.414644913546e-2 2.195521271587e-3 5.063229360809e-2 4.675222310381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.076187149180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077171734209e-1 5.324615286736e-1 4.362363123931e-1 7.218252019380e-1 4.060918927290e-1 5.416912097981e-1 2.930684458622e-1 5.567574602836e-1 4.725403990589e-2 3.732740872392e-2 2.683161646588e-3 4.298772691473e-2 5.008558689065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065015175096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.081621188433e-1 5.364511149461e-1 4.212432442236e-1 7.138091325191e-1 4.086610584723e-1 5.558097072761e-1 2.813319716020e-1 5.597217484418e-1 4.863669433429e-2 3.695652321507e-2 1.689968867945e-3 4.187118104112e-2 5.067071131343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998948268448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048286667894e-1 5.474727370785e-1 3.965340489163e-1 6.642083245148e-1 3.891796437990e-1 5.679461763296e-1 2.529342859402e-1 5.804101474046e-1 4.982119974067e-2 4.703270823148e-2 9.129787288212e-4 4.990390983286e-2 4.776344114177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026669539098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.073272682936e-1 5.429818570452e-1 4.043485222336e-1 6.790632054323e-1 4.046364744408e-1 5.600076682879e-1 2.683237113173e-1 5.672848061096e-1 5.145702629807e-2 4.246185175019e-2 1.952975189186e-3 5.054910129654e-2 4.627507140387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957313529620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.308592490392e-1 5.217202165880e-1 4.537638754501e-1 7.996671793846e-1 4.423164549020e-1 3.869655106580e-1 1.535183990468e-1 4.810595428679e-1 4.931837520316e-2 2.855484022814e-2 1.012413339671e-2 4.299853269050e-2 5.644722016518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952526821404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790063637872e-1 5.392461007601e-1 4.217359194675e-1 7.337719808670e-1 4.094048602022e-1 4.662381554241e-1 1.793944841992e-1 5.315926379278e-1 5.179805276183e-2 3.389331712173e-2 6.720984041641e-3 4.340645277751e-2 5.631751206631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036066735241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053135095392e-1 5.470779697726e-1 4.488718727268e-1 6.821121576773e-1 3.994532326768e-1 5.349190646291e-1 2.521526447704e-1 5.744054561367e-1 5.203474457547e-2 3.502619354490e-2 2.935599292004e-3 5.094679893071e-2 5.081749096950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951888586812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995589898537e-1 5.294109899398e-1 4.381643956600e-1 7.382276728901e-1 4.274573645023e-1 4.970308169117e-1 1.574184042817e-1 4.685188216211e-1 5.132245121170e-2 5.026309618402e-2 6.316606114702e-3 3.250997736162e-2 5.568900027983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977887544830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905529816952e-1 5.270902900517e-1 4.363271855396e-1 7.845405365518e-1 4.064086889827e-1 4.354244265022e-1 1.759105057726e-1 5.331890167989e-1 5.287263961211e-2 3.023827052330e-2 6.285794349365e-3 4.356571851314e-2 5.548148993790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931987299850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.075415102973e-1 5.334701287624e-1 4.221371751547e-1 7.441897749718e-1 4.120565445975e-1 4.546732253324e-1 1.569813781220e-1 5.139296340838e-1 5.084138196554e-2 3.321578884715e-2 8.477784406052e-3 4.169485705001e-2 5.277811625980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968612719032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029989469071e-1 5.192222872372e-1 4.334598623903e-1 7.615626302415e-1 4.223528532853e-1 5.105314566265e-1 1.588086502130e-1 4.737669562210e-1 4.908647486751e-2 4.835058689072e-2 5.277938796408e-3 2.884090225280e-2 5.435317310306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045083400908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.072615387910e-1 5.424391323179e-1 4.452420255160e-1 6.841932159882e-1 4.012757339815e-1 5.479044077714e-1 2.573392915766e-1 5.706595856787e-1 5.215706513169e-2 3.863587890224e-2 1.835978164475e-3 4.789854097259e-2 4.824100611590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051857685684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056840890666e-1 5.420138234664e-1 4.241654435551e-1 6.678123099775e-1 3.905169024637e-1 5.625117678118e-1 2.853098365721e-1 5.782449041759e-1 5.088330299998e-2 4.209211632237e-2 1.994468517651e-3 4.622980638692e-2 5.439891436751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059558425954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.079120679154e-1 5.385861805475e-1 4.151022871942e-1 6.879161060627e-1 4.165612880174e-1 5.596022365582e-1 2.811600996520e-1 5.637686137152e-1 4.897408340713e-2 4.517222258506e-2 2.171274339592e-3 4.333637532647e-2 4.929559063350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037578051646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024933543316e-1 5.429934406259e-1 4.254488860216e-1 6.728884228654e-1 4.059000343456e-1 5.557637825671e-1 2.761052960413e-1 5.677784962836e-1 4.920288944609e-2 4.362078279173e-2 1.366162633526e-3 4.518956558114e-2 4.882693811196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990736594750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.112173896018e-1 5.433178167717e-1 3.695894299148e-1 6.959508533718e-1 4.437948606535e-1 5.706558695034e-1 2.540918489221e-1 5.154803883421e-1 5.380013099459e-2 4.854598651820e-2 3.462903184081e-3 3.480822815362e-2 4.602088881822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949571940708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.304189796391e-1 5.478411294358e-1 4.850613762764e-1 7.580440350086e-1 4.387929466718e-1 4.628817111935e-1 1.576591303599e-1 3.474275008792e-1 5.614925763406e-2 3.682848546671e-2 2.724371080877e-2 4.933637388912e-2 5.188730344552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985115416405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.215718079421e-1 5.482145467726e-1 3.814197615776e-1 7.045858434765e-1 3.766387475201e-1 5.561516752698e-1 2.424741237781e-1 5.593039462929e-1 4.816126977034e-2 3.384893574507e-2 5.491019234630e-3 4.538315960042e-2 6.187057942458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027370142119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.100914350027e-1 5.424095884175e-1 4.667028767302e-1 6.990094806521e-1 4.148122903781e-1 4.826760649250e-1 2.593484059910e-1 5.554097132775e-1 4.811685634244e-2 3.291605918451e-2 5.246073258959e-3 5.376928094307e-2 5.686201701569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908290036509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942258423188e-1 5.656077492014e-1 3.740648394241e-1 7.376901800085e-1 4.355857403041e-1 4.377141914652e-1 1.824755132177e-1 4.404350677836e-1 6.391097916341e-2 6.686433987194e-2 2.186787682264e-2 3.192404638174e-2 5.592367054564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968760205220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593229161291e-1 5.443955137763e-1 4.377637245739e-1 7.360049768098e-1 3.979073320298e-1 4.825092822008e-1 1.977507115892e-1 5.239912576689e-1 5.386459641616e-2 3.319532368387e-2 6.971045551561e-3 4.229530329753e-2 5.278822149259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942679717521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937943609957e-1 5.386442682885e-1 3.818536669855e-1 7.455843838667e-1 4.820186288835e-1 5.399181294377e-1 1.767735167470e-1 3.960093924483e-1 5.473754875243e-2 5.154434950015e-2 9.786004188108e-3 2.353955950258e-2 4.847590792438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001267547861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148408242002e-1 5.156201666557e-1 4.395112894004e-1 7.678454194743e-1 4.703478849335e-1 4.867666164925e-1 1.393027326897e-1 4.671233961053e-1 6.186893968110e-2 3.454820451963e-2 6.042082738173e-3 4.436398074037e-2 5.308601022997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973168462997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.121979666811e-1 5.144447271748e-1 4.423502230388e-1 7.928958700297e-1 4.306400008400e-1 4.546865242943e-1 1.598554078161e-1 4.943298784145e-1 5.136985610887e-2 3.034125752256e-2 4.981181544935e-3 3.505199731034e-2 5.002357222106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936514713105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989644143692e-1 5.389433155810e-1 4.365733308373e-1 7.024353590807e-1 4.376139933837e-1 5.033749599256e-1 1.590602057408e-1 4.587022413384e-1 5.241431463668e-2 5.392508792869e-2 7.930782011667e-3 3.017389172909e-2 5.640281654185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033117544013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.270425717605e-1 5.096411366170e-1 4.516119839696e-1 7.448260294512e-1 4.343791286097e-1 4.775785714212e-1 1.797756522893e-1 4.538109997408e-1 8.762508748759e-2 3.613057443033e-2 1.731779909058e-2 5.314602524888e-2 6.023198389673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039274395114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.466630254188e-1 5.160273231374e-1 4.381086213510e-1 7.477346263749e-1 4.719313437278e-1 4.178951183632e-1 1.816754714848e-1 4.531016966432e-1 7.648246226331e-2 4.342587837967e-2 3.048397240660e-2 5.437514283364e-2 6.136971272953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927521937321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063979723996e-1 5.528934728993e-1 4.511933827784e-1 7.268569869426e-1 4.321119735034e-1 3.638970180965e-1 1.711925636755e-1 4.980827286203e-1 5.620469070767e-2 3.472324552854e-2 1.914152585854e-2 5.684667128823e-2 5.797970502197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050553454914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077122329104e-1 5.443579233638e-1 4.752496951154e-1 7.145693268679e-1 4.253511465914e-1 5.055386026180e-1 2.598752459936e-1 5.331768861234e-1 5.247463595291e-2 3.623114087245e-2 6.407720046845e-3 4.370075229178e-2 4.590814616637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015652253958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.211003266237e-1 5.221884260702e-1 4.293410908290e-1 7.140168332914e-1 4.416820418529e-1 4.965354840185e-1 1.800702517061e-1 4.541054551797e-1 8.389598625186e-2 3.803543351092e-2 1.841972343479e-2 5.498631626929e-2 6.127488492020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941695029838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785494905928e-1 5.464278611542e-1 3.717320978405e-1 7.290216319129e-1 4.968764053914e-1 5.492942347161e-1 1.893191392918e-1 3.757334191183e-1 5.533403970589e-2 6.600377416095e-2 1.288623729366e-2 2.140025719956e-2 4.911644145977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065516111379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063421535267e-1 5.350367022617e-1 4.262975413639e-1 6.977841674984e-1 4.127341269071e-1 5.550034701395e-1 2.940385239394e-1 5.526260968854e-1 4.723647354178e-2 4.189367627566e-2 2.086721979942e-3 4.539997876535e-2 4.903647829428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032392502339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027177224376e-1 5.452938344448e-1 4.106368887862e-1 6.761897019876e-1 4.142377372386e-1 5.564545629698e-1 2.697515901060e-1 5.642619244340e-1 5.166629078840e-2 4.537652647872e-2 1.925995383559e-3 4.743494257328e-2 4.644478471001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928015501919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892047481193e-1 5.525778991313e-1 3.792897650182e-1 7.173235277658e-1 4.983046932664e-1 5.271891196274e-1 1.854244173105e-1 3.653725771320e-1 5.600483868613e-2 6.980761367912e-2 1.632667411355e-2 2.054987044716e-2 5.063975762163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058648414382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.420678762846e-1 5.065938308288e-1 4.537412378742e-1 7.528961430651e-1 4.635021135659e-1 4.681628921475e-1 1.855093520931e-1 4.212013628224e-1 8.242396022820e-2 3.751994420527e-2 2.640950690995e-2 5.723065343993e-2 6.138954091728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957390923843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.297575268025e-1 5.197888823310e-1 4.577049859111e-1 8.069481399814e-1 4.463187168891e-1 3.757462100725e-1 1.544912334208e-1 4.832886175602e-1 4.861640978896e-2 2.707737833787e-2 9.714376685437e-3 4.260592897874e-2 5.533251708353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966388113490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.121218118965e-1 5.230498231671e-1 4.493487250302e-1 7.452607169845e-1 4.475840495579e-1 4.982523319116e-1 1.470509011149e-1 4.544133183463e-1 5.097049788590e-2 4.845489161228e-2 5.500636640802e-3 3.180939902512e-2 5.257101031693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040111187132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.423177172742e-1 5.095266073468e-1 4.521472260663e-1 7.554993510851e-1 4.609630056497e-1 4.701589696686e-1 1.729728448986e-1 4.172270961435e-1 8.125623691581e-2 3.681962939775e-2 2.306900465329e-2 5.568797595352e-2 6.246552207937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999762241511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088923288636e-1 5.304446540126e-1 4.211286216081e-1 7.375346383731e-1 4.368108071225e-1 5.192561130813e-1 1.695778769806e-1 4.353481218442e-1 7.672351952847e-2 3.729992916275e-2 1.244268042695e-2 5.300577272130e-2 6.129717778532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984418244801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807993595389e-1 5.251822791241e-1 4.285531388759e-1 7.914115343933e-1 4.096752393829e-1 4.536860454213e-1 1.800885247353e-1 5.318447713126e-1 5.051152693502e-2 3.107922429952e-2 5.041119338016e-3 4.232987531786e-2 5.421560612617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037517443001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.055633293031e-1 5.428593941084e-1 4.559552791561e-1 6.796831226589e-1 4.048280833846e-1 5.325916384154e-1 2.608621918212e-1 5.681493242133e-1 5.049087958263e-2 3.767146007275e-2 3.051406230576e-3 4.943928660895e-2 4.637204744502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007509291697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109599959457e-1 5.261577348783e-1 4.557768454414e-1 7.319349539664e-1 4.188605552756e-1 4.765517998331e-1 1.731519910433e-1 4.671736466858e-1 8.197860691824e-2 3.508792787834e-2 1.353298586172e-2 5.673668245705e-2 5.960556551152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925839054061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764203755462e-1 5.566824594982e-1 3.756991551342e-1 7.041546680342e-1 4.948058506357e-1 5.376825402664e-1 1.881879403626e-1 3.810174454268e-1 5.461006563555e-2 6.672409725403e-2 1.512073709955e-2 2.247829743077e-2 5.225542173686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.073129783751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997820609634e-1 5.410720336541e-1 4.330635938698e-1 6.914277069242e-1 4.162677876195e-1 5.471118999502e-1 2.958853300351e-1 5.606313097614e-1 4.831176073528e-2 3.925608480173e-2 2.803542746376e-3 4.631392653742e-2 5.120274615230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003022187561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.068203678392e-1 5.459045312417e-1 4.170165238718e-1 6.917738555616e-1 3.987965585741e-1 5.432171186119e-1 2.574182117384e-1 5.477491793304e-1 5.598249879289e-2 4.867287368042e-2 2.811967001243e-3 4.140281366457e-2 4.545568765305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940040244147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766963398593e-1 5.471494338390e-1 3.622694226900e-1 7.266709637653e-1 4.726037244146e-1 5.649237967046e-1 1.832587651774e-1 4.185614508869e-1 5.332052474710e-2 5.077486732641e-2 8.759068729413e-3 2.622259965285e-2 4.882928635390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067298081591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.420583445019e-1 5.055272391255e-1 4.545872238673e-1 7.674088941359e-1 4.579863536810e-1 3.952112079924e-1 1.867679619873e-1 4.822633688301e-1 8.176881965788e-2 4.377288250882e-2 3.142076702017e-2 5.568375852110e-2 6.284125976192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944366909932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.646845137321e-1 5.250720187821e-1 4.598123329788e-1 8.043947208739e-1 4.484151189396e-1 3.109515150480e-1 1.445387085722e-1 4.741978040231e-1 5.450540273431e-2 3.056145445516e-2 1.956147751346e-2 5.031940715608e-2 5.735243512346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939683838341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813881867785e-1 5.466898675684e-1 4.295308357487e-1 7.103255471230e-1 4.359548899697e-1 5.066031706295e-1 1.679633508819e-1 4.576491451490e-1 5.495849771788e-2 5.398835020117e-2 8.264833091334e-3 3.130127347754e-2 5.506589000435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969661653970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604610062812e-1 5.560229823215e-1 4.261769740389e-1 6.840682933690e-1 4.449928018325e-1 4.886118040004e-1 1.716662926520e-1 5.180722886341e-1 6.428888605479e-2 4.735405650993e-2 1.037134102923e-2 4.362375502051e-2 5.395117222549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030246730824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.094206381554e-1 5.102366209777e-1 4.266066509344e-1 8.046197458294e-1 4.528763047475e-1 4.894287572178e-1 1.527114719504e-1 4.707880336734e-1 6.859460283225e-2 3.366079010143e-2 7.475401110501e-3 4.559484821477e-2 5.823286507948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972973931981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966683237035e-1 5.267305198762e-1 4.494979387362e-1 7.622435274878e-1 4.084520548844e-1 4.595067846806e-1 1.650602132150e-1 5.209026804987e-1 5.448818992207e-2 3.524089142607e-2 4.845350030312e-3 3.899628387947e-2 5.034117364119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029476100888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.126286880648e-1 5.427873190963e-1 4.502146335909e-1 7.016398683634e-1 4.113689018081e-1 5.244596212946e-1 2.462527234364e-1 5.606594205915e-1 4.978374101180e-2 3.250378849273e-2 3.310577426833e-3 4.522257662659e-2 4.864424108403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016681941018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109869022269e-1 5.118111364452e-1 4.380238448820e-1 7.886732751196e-1 4.686780578304e-1 4.814117204160e-1 1.461062341300e-1 4.889089103469e-1 5.555932603069e-2 3.393598630680e-2 4.455568459559e-3 3.780178438737e-2 5.032919443651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967468197569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020605785949e-1 5.198645260824e-1 4.032253279886e-1 7.569466442287e-1 4.656865315935e-1 5.426372021961e-1 1.666710560020e-1 4.382702888035e-1 5.003332929804e-2 4.300835667073e-2 4.501712635263e-3 2.723881645475e-2 4.732382702062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022183987989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052859040125e-1 5.455919076711e-1 4.074822023397e-1 6.887794727087e-1 4.039798102681e-1 5.657265948131e-1 2.577265020118e-1 5.644952835596e-1 4.963613803160e-2 4.046948266595e-2 1.428073197737e-3 4.170079741643e-2 4.988181929297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011604248075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.109946784995e-1 5.473185239708e-1 4.040701982313e-1 6.734127792247e-1 4.111727876563e-1 5.666348983136e-1 2.455311234550e-1 5.630370627426e-1 5.140779327943e-2 4.767109952556e-2 1.411622532297e-3 4.101943085787e-2 4.792224978560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045325442430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193640078401e-1 5.401050157533e-1 4.718219855729e-1 7.114462454146e-1 4.261094564803e-1 5.092812034817e-1 2.480309411035e-1 5.408174033238e-1 4.863819549783e-2 3.112596242885e-2 5.410223341478e-3 4.313129159205e-2 5.004351059954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017093761018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.153227169140e-1 5.406132470160e-1 4.185867313592e-1 7.018078851647e-1 4.049250247729e-1 5.471894096951e-1 2.553982381634e-1 5.518581141369e-1 4.778883243862e-2 3.998527098239e-2 3.017775926789e-3 4.255118805949e-2 4.804932638812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002097639474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.505963983599e-1 5.360960604672e-1 4.000778966457e-1 7.390773081324e-1 4.524064105316e-1 5.518413504203e-1 2.029626212529e-1 4.851916863698e-1 5.062958443811e-2 4.636118923914e-2 6.636786629238e-3 3.325920639315e-2 4.696114059491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.897570989145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.420440079744e-1 5.822439035143e-1 4.108515668452e-1 6.260740142759e-1 4.396838759096e-1 5.093848350003e-1 1.956081419834e-1 4.824564981165e-1 5.029199349516e-2 4.340284778693e-2 2.917259258042e-2 3.558104299532e-2 5.077566866780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942040730402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726648239416e-1 5.436556330983e-1 4.334138906011e-1 6.909887132167e-1 4.204441483268e-1 5.118985220992e-1 1.789489663696e-1 5.001135435493e-1 5.039738616038e-2 5.012503337513e-2 9.032813107112e-3 3.367683182818e-2 4.668042472818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948067930977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585305013874e-1 5.606853128414e-1 4.515670318987e-1 6.952528319843e-1 4.253819139328e-1 4.687455536598e-1 1.728993690476e-1 5.272825519508e-1 4.738864759922e-2 3.418960308192e-2 1.125445812571e-2 4.276551994601e-2 5.212463552099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919552318779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188043334737e-1 5.445267242274e-1 4.568354576671e-1 6.512617391327e-1 4.614409093579e-1 4.819653239198e-1 1.423016837545e-1 4.695899098159e-1 5.163856999485e-2 3.582092273796e-2 1.948959510720e-2 3.798100360187e-2 4.789614598827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963700973726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888779222167e-1 5.428112621311e-1 4.498034151736e-1 7.347014534091e-1 5.064778527450e-1 4.938280174755e-1 1.526406393418e-1 4.168450716582e-1 5.082690718469e-2 4.658721122117e-2 1.216992226309e-2 2.466799976528e-2 4.346329914114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002046940325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.146826255183e-1 5.427904135792e-1 4.047616548792e-1 7.021249710025e-1 4.110604525431e-1 5.481468334629e-1 2.423018071310e-1 5.518446978316e-1 4.829265500873e-2 4.235640271482e-2 3.044290839432e-3 4.300144979398e-2 4.763868602011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972268835206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.070453784549e-1 5.167757605552e-1 4.472421689902e-1 7.779465811606e-1 4.463885286097e-1 4.645447140910e-1 1.617024787547e-1 4.796759793876e-1 4.542839505960e-2 3.200940789685e-2 7.452152130102e-3 3.747521085978e-2 4.858207925602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974161421331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188536432834e-1 5.191774772058e-1 4.554259253365e-1 7.561425818413e-1 4.742009806571e-1 4.743066765306e-1 1.336348453508e-1 4.643778832562e-1 4.766334519223e-2 3.182874666141e-2 1.053818564047e-2 4.068729774429e-2 4.732383263053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000637030778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031652073437e-1 5.117820225158e-1 4.265562743140e-1 7.578525702248e-1 4.505139083127e-1 4.999922086685e-1 1.758683787059e-1 4.993556493750e-1 4.803766698235e-2 3.537122738649e-2 8.972575584682e-3 3.553041384684e-2 4.763892751736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030952957885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.174702877410e-1 5.427949425893e-1 4.538383419781e-1 7.132793253505e-1 4.109830239236e-1 5.249804617987e-1 2.313727455864e-1 5.540670989510e-1 5.060997121392e-2 3.256272258896e-2 3.587192221536e-3 4.447708615794e-2 5.092975778381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024497425639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.175976731153e-1 5.380607115383e-1 4.113131679588e-1 7.303957185259e-1 4.038346539932e-1 5.519869641997e-1 2.452903200195e-1 5.494556963374e-1 4.914636058253e-2 3.714887822680e-2 1.851870512631e-3 4.039901804125e-2 4.801639258776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969508709349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662436666167e-1 5.289480369788e-1 3.859364009018e-1 7.058916194867e-1 4.350775213869e-1 5.592949296524e-1 2.000701051342e-1 5.051534686099e-1 4.890132838987e-2 4.683158069468e-2 5.200486795711e-3 3.553329876000e-2 4.642626594110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999297464746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768207738232e-1 5.266863302628e-1 4.240297055149e-1 7.468938185398e-1 4.401319384891e-1 4.997652971964e-1 1.832470896078e-1 5.188077175726e-1 4.708197383569e-2 3.721779763775e-2 1.023890932659e-2 3.804574757367e-2 5.033036536579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959078843891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712109997244e-1 5.400472228313e-1 4.386088702217e-1 7.220593282806e-1 4.255831963722e-1 5.149859994146e-1 1.760752133761e-1 4.896453696620e-1 5.023984100187e-2 4.597771644278e-2 9.344185036876e-3 2.906351402407e-2 4.623738750235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951237217161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722019864033e-1 5.423449081383e-1 4.303055727297e-1 7.039768288890e-1 4.128020840600e-1 5.007496555325e-1 1.773128052329e-1 5.287744446714e-1 4.828413352555e-2 3.499423535594e-2 7.821046573277e-3 4.204839022691e-2 4.962112582198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984648846928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975616691536e-1 5.222153492515e-1 4.377442104703e-1 7.550631817214e-1 4.468585446829e-1 4.905654697131e-1 1.645916951302e-1 4.905141005992e-1 4.879817723214e-2 3.069693030442e-2 9.559703561602e-3 4.284887023111e-2 4.763094487642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938452176896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817839965486e-1 5.498814821281e-1 4.226047680514e-1 6.892153458757e-1 4.889969675835e-1 5.118295101702e-1 1.575135913083e-1 4.534725772743e-1 4.888494368357e-2 4.605590539250e-2 1.225417338803e-2 3.010537522201e-2 4.585354026926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011623544716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.148882409687e-1 5.405100862698e-1 4.158968576229e-1 7.025656724564e-1 4.043401610266e-1 5.453972617731e-1 2.560081085191e-1 5.483666254993e-1 5.217914184452e-2 4.371709481026e-2 2.873358473779e-3 3.760604921826e-2 4.727488623281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916036569593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819498977482e-1 5.575051433841e-1 4.405957159176e-1 6.766659997638e-1 4.362708107516e-1 4.638347488416e-1 1.570571941819e-1 5.162891739624e-1 4.572517229087e-2 3.626887320748e-2 1.306929167230e-2 3.940098893149e-2 5.140355893931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950022336722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960617435045e-1 5.468271390162e-1 4.589371778328e-1 6.999245472561e-1 4.527021180606e-1 4.678766625472e-1 1.455731478170e-1 4.870173390340e-1 4.832827967676e-2 3.558107241655e-2 1.857225341420e-2 4.344400065043e-2 4.917685549609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981465190377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826930864746e-1 5.326129238437e-1 4.282789456800e-1 7.360489533513e-1 4.445656570018e-1 4.948435410341e-1 1.790653935867e-1 5.022865809200e-1 4.783715901019e-2 3.806848113407e-2 1.236457860718e-2 3.264160483558e-2 5.015828489822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056354536356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.169846316074e-1 5.425288917540e-1 4.932132079430e-1 7.182545094566e-1 4.323276712022e-1 4.929289565307e-1 2.437622627680e-1 5.343861480789e-1 5.158276473009e-2 3.256662410479e-2 6.499053681840e-3 4.087505384323e-2 5.044476065502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020936441954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.155593562756e-1 5.406347580111e-1 4.112022886610e-1 7.175697252515e-1 4.090423934674e-1 5.530093557966e-1 2.476995463962e-1 5.463821191063e-1 4.926404320752e-2 3.972673157323e-2 2.251603599397e-3 4.150167667375e-2 4.709284393430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974715100610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.622322137550e-1 5.289042627859e-1 3.866878733848e-1 7.084612530804e-1 4.339241414259e-1 5.578317104597e-1 2.004306066977e-1 5.090668989317e-1 4.870302446323e-2 4.840757727843e-2 4.808897607764e-3 3.876986437533e-2 4.648677636417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012368717127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028709707662e-1 5.064890324290e-1 4.335172169445e-1 7.719733230477e-1 4.454163492107e-1 4.995925307678e-1 1.878131313663e-1 4.909567937751e-1 4.850373370451e-2 3.533151926174e-2 8.862230825012e-3 3.464439067424e-2 4.639749435406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938978247793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754015416179e-1 5.507152222325e-1 4.378349673014e-1 6.948686839921e-1 4.371228025057e-1 5.103068739573e-1 1.601270644410e-1 4.872307199471e-1 5.031238804095e-2 4.681562745338e-2 1.072751329957e-2 3.004361720014e-2 4.747122580409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912123890826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.554724635705e-1 5.693482082000e-1 4.247439490587e-1 6.615738912647e-1 4.219778105343e-1 4.968304398584e-1 1.761413697689e-1 5.127345121007e-1 4.911425308376e-2 3.478956193124e-2 1.345884866985e-2 4.604469817917e-2 4.989388460574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963287311916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951414460169e-1 5.389804046021e-1 4.488628028431e-1 7.397713333755e-1 4.729746515003e-1 4.635477157674e-1 1.393962841330e-1 4.802774957352e-1 4.700729569130e-2 3.205021931483e-2 1.291691662563e-2 4.317278244524e-2 4.918796386539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952896766368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083527653328e-1 5.315889722670e-1 4.444562250868e-1 7.202507126005e-1 4.890929136562e-1 4.940934143234e-1 1.473497097505e-1 4.421302014852e-1 4.926209775621e-2 4.495235387049e-2 1.024864797929e-2 2.662776634172e-2 4.449098591787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015387810985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203659019302e-1 5.379635534411e-1 4.063052791226e-1 7.229913724386e-1 4.181887906665e-1 5.476140131312e-1 2.445490684497e-1 5.422275518700e-1 4.856986071192e-2 3.858020145546e-2 2.958334298547e-3 3.760475413856e-2 4.746912933072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952701502070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999753444200e-1 5.307180339625e-1 4.514764868956e-1 7.326625438729e-1 4.430291760241e-1 4.676615574605e-1 1.579505543227e-1 4.931235675528e-1 4.581421514863e-2 3.133986588365e-2 9.245204548002e-3 4.067326185623e-2 4.903169012263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972189034206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.276641334563e-1 5.156837825690e-1 4.654143630353e-1 7.555650762906e-1 4.743481109917e-1 4.595657234311e-1 1.304672861445e-1 4.698026204200e-1 4.631171800120e-2 2.898540060715e-2 8.747302347839e-3 4.075774029654e-2 4.887577661505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002065822656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819950737339e-1 5.178823234343e-1 4.140379429097e-1 7.428257317311e-1 4.412663731277e-1 5.209402158281e-1 1.961045416484e-1 5.093094117181e-1 4.757315267523e-2 3.570576380921e-2 7.845626950149e-3 3.681312309453e-2 4.976654199513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935573437179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726103082869e-1 5.754381303798e-1 4.739965233855e-1 6.672791745978e-1 4.721303843625e-1 4.453449828059e-1 1.541440604913e-1 4.872719269213e-1 4.444053553689e-2 3.593282540560e-2 2.137321429272e-2 3.663964184758e-2 4.897172886555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986987215683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797935800221e-1 5.303787788671e-1 4.568295325973e-1 7.427186428358e-1 4.459594078102e-1 5.026606593003e-1 1.726289814328e-1 4.804793994661e-1 5.061903511080e-2 3.869987838923e-2 9.153191387314e-3 3.183459194479e-2 4.523153651902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989388451729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.497759075998e-1 5.312603650242e-1 4.261782242080e-1 7.266805776952e-1 3.998299900946e-1 5.306911674050e-1 2.105486641425e-1 5.425574685297e-1 4.641917365052e-2 3.345490486520e-2 4.486988063473e-3 3.776261586369e-2 4.974240458773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003318836656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.301075209706e-1 5.362136665213e-1 4.327410414149e-1 7.256319177158e-1 3.966235638041e-1 5.323101200063e-1 2.221448455417e-1 5.515518230918e-1 4.609237448038e-2 3.823271050569e-2 1.705167990900e-3 4.101972349143e-2 4.894436112137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030987324453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.409297613548e-1 5.295503153805e-1 4.584024482596e-1 7.325971682246e-1 4.276320508680e-1 5.061837936462e-1 2.300350341326e-1 5.325162304692e-1 4.627856252782e-2 3.316744387732e-2 4.557314451964e-3 4.007254057959e-2 4.906466068071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995190927213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629729769902e-1 5.229732009594e-1 4.414250522978e-1 7.251664783544e-1 4.294928873863e-1 5.249247622631e-1 2.094804112068e-1 5.043756451901e-1 5.023331924629e-2 4.038606569247e-2 4.056950571580e-3 3.544120991467e-2 4.426196713944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013261133784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.301331657273e-1 5.359839801883e-1 4.366893278280e-1 7.334009739848e-1 3.991550692741e-1 5.352865365299e-1 2.163448975796e-1 5.476436608979e-1 5.005022600035e-2 4.023152801714e-2 1.482690730287e-3 3.983955587140e-2 4.701952115478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015983816490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.508484900541e-1 5.268082747725e-1 4.523998416992e-1 7.517215503248e-1 3.979452389722e-1 4.983409196484e-1 2.095950694266e-1 5.522836264842e-1 4.684093653364e-2 2.997124892323e-2 3.325803557317e-3 4.177292451426e-2 5.412989157944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969222157025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781355015160e-1 5.395241485248e-1 4.661842255881e-1 7.259229018730e-1 4.400315722456e-1 4.765916690055e-1 1.716920164808e-1 4.919650765985e-1 4.823731446573e-2 3.469890617853e-2 9.953381451627e-3 3.919404210467e-2 4.709140099160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001233896350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.388928664902e-1 5.311055648393e-1 4.121140021333e-1 7.190618124743e-1 4.264946945812e-1 5.411898502414e-1 2.290187689847e-1 5.285649768547e-1 5.025012208987e-2 3.763755193470e-2 3.997803566288e-3 3.622077625669e-2 4.668510590372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992537643104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.364918377372e-1 5.362578121589e-1 4.138091118777e-1 7.188772449440e-1 4.004275914360e-1 5.442564047506e-1 2.114024463618e-1 5.485681668262e-1 4.855599979405e-2 4.134011005975e-2 1.650222243127e-3 4.152549419611e-2 4.937520071853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017858392456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285491653141e-1 5.356276567961e-1 4.231706709235e-1 7.299725132443e-1 3.948104193424e-1 5.403595596638e-1 2.288425629885e-1 5.582367031683e-1 4.822993300105e-2 3.796991389139e-2 1.646005076811e-3 3.979955135561e-2 5.064373769060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920400701869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847153048996e-1 5.645064186039e-1 4.677456289242e-1 6.662214668004e-1 4.570096890041e-1 4.843291968062e-1 1.539049006224e-1 4.554941441981e-1 4.878488314439e-2 3.572605824193e-2 1.867939141915e-2 3.848953139848e-2 4.479408780616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937250681788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057080120213e-1 5.615052895155e-1 4.969768821361e-1 6.826285368394e-1 4.911981421584e-1 4.442076926658e-1 1.294843497522e-1 4.466492802632e-1 4.757443833300e-2 3.715806144103e-2 1.814499034854e-2 3.083548880851e-2 4.517951750566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986210588656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737361974123e-1 5.215131817924e-1 4.638108993134e-1 7.337825850408e-1 4.149008835674e-1 4.662670411306e-1 1.953076133355e-1 5.461274116812e-1 4.200308184397e-2 2.669290079270e-2 4.846283144811e-3 4.465855989883e-2 5.256394970246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011531649187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.243504907194e-1 5.376205285290e-1 4.338778270082e-1 7.273630667411e-1 3.955116973583e-1 5.322063817941e-1 2.265868838340e-1 5.566958807503e-1 4.705476180707e-2 3.819471860778e-2 1.503383966512e-3 4.089637822291e-2 4.966964984841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020464995819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.397932020334e-1 5.315741775797e-1 4.466177803528e-1 7.268138848912e-1 4.251876233752e-1 5.098803281192e-1 2.259976646883e-1 5.413607649773e-1 4.665489358287e-2 3.086803167472e-2 3.638699807185e-3 4.096310670751e-2 5.111483802955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990836616690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.528114446271e-1 5.268583802331e-1 4.247087986161e-1 7.247894168507e-1 4.379518028740e-1 5.350730831121e-1 2.143438754667e-1 5.029933421747e-1 5.156181248390e-2 3.857636905484e-2 3.468419156239e-3 3.326990713493e-2 4.442996490596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009211224811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.293696245113e-1 5.381714295651e-1 4.387534568686e-1 7.192862468700e-1 4.039263521847e-1 5.347147655036e-1 2.180154000558e-1 5.479005885846e-1 4.881368606808e-2 3.886409783617e-2 1.542391351517e-3 4.239685551126e-2 4.745632990057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015849083927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.511348180195e-1 5.251982877114e-1 4.483256516094e-1 7.570449941655e-1 3.958366073910e-1 5.008130816168e-1 2.123618909384e-1 5.509423111610e-1 4.703482689084e-2 3.055651781904e-2 3.123616881818e-3 3.960467027970e-2 5.387180944277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927860582688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780902811871e-1 5.707635911731e-1 4.756171858284e-1 6.701828764943e-1 4.703946042183e-1 4.722656027056e-1 1.483696377229e-1 4.528022420572e-1 4.772239690231e-2 3.635764916421e-2 2.094968890820e-2 3.949043188475e-2 4.485439444202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991430082307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.557920802778e-1 5.258037462716e-1 4.283200864276e-1 7.223851098553e-1 4.373075601941e-1 5.318302471931e-1 2.117297303247e-1 5.048607450747e-1 5.188096442343e-2 3.853756180239e-2 3.928965975363e-3 3.426804751197e-2 4.478523697463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997486308358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347221992725e-1 5.371594251674e-1 4.207545980284e-1 7.185576402137e-1 4.000535175294e-1 5.423737161909e-1 2.143238964299e-1 5.495006134366e-1 4.938572381991e-2 3.851851915589e-2 1.524062799780e-3 4.081857311901e-2 4.979382319437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001252765810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.366323437077e-1 5.371444914009e-1 4.290299327765e-1 7.170840983441e-1 4.024495117991e-1 5.356441549156e-1 2.151992224697e-1 5.514613129806e-1 4.860148075137e-2 3.805874625679e-2 1.833991617235e-3 3.981413330857e-2 4.829934548201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980820713311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794392329014e-1 5.293811263107e-1 4.533910222730e-1 7.432039699984e-1 4.379928706436e-1 4.810084313444e-1 1.779361371519e-1 4.998968738577e-1 4.726886422343e-2 3.707974992296e-2 8.124634523153e-3 3.898809603721e-2 4.710970412342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944600712044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927790660763e-1 5.571800619345e-1 4.781008684563e-1 7.002560158448e-1 4.754177280404e-1 4.643645372299e-1 1.422639988069e-1 4.528387682989e-1 4.822960955367e-2 3.999821454762e-2 1.644445821835e-2 3.126162166342e-2 4.546576337249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001861545747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677940404195e-1 5.192678003001e-1 4.512165060558e-1 7.498396744853e-1 4.152775466168e-1 4.907316618957e-1 2.025728664843e-1 5.380714982947e-1 4.427704340574e-2 2.975831529056e-2 4.474057305079e-3 3.825066136939e-2 5.032987382395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011770571700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.221503770378e-1 5.411571175409e-1 4.240203417575e-1 7.145259229806e-1 4.088706594775e-1 5.408484288726e-1 2.280918418251e-1 5.507188782797e-1 4.760992915778e-2 3.877507772110e-2 1.846999799238e-3 4.295356103813e-2 5.020143621213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033416438120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.428028180593e-1 5.281352850173e-1 4.569309387039e-1 7.584725174632e-1 4.261602645628e-1 5.046736616308e-1 2.177191935285e-1 5.303375317419e-1 4.708709886964e-2 2.965274850864e-2 3.843158799225e-3 3.809179624520e-2 4.950942498945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998459525593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.342255675966e-1 5.354387362547e-1 4.092758290131e-1 7.094390673148e-1 4.202330646813e-1 5.451127516513e-1 2.272606523401e-1 5.393182914639e-1 4.929623731611e-2 3.851721354662e-2 3.320152817160e-3 3.941777112023e-2 4.760419047704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011623920370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.244619810733e-1 5.383986099044e-1 4.399693463540e-1 7.247673467440e-1 3.945335392113e-1 5.340222689550e-1 2.261436632785e-1 5.512714379987e-1 4.914699983215e-2 3.969996254601e-2 1.829678698519e-3 3.993514948656e-2 4.744393628784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989324549284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707417731005e-1 5.223884809870e-1 4.805112073881e-1 7.647350964302e-1 4.007484316327e-1 4.191492024717e-1 1.927574934535e-1 5.604198653143e-1 4.283600618902e-2 2.622655299389e-2 3.816295211747e-3 4.674150557387e-2 5.825263853762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987676276303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894897735614e-1 5.167787602437e-1 4.303238277420e-1 7.401205392030e-1 4.288592216397e-1 5.023080220347e-1 1.878950150223e-1 5.186638504138e-1 4.686640802235e-2 3.716348967588e-2 5.361887014711e-3 3.593182719272e-2 4.791365453716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983475714821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.365165698082e-1 5.376599421669e-1 4.087931367510e-1 7.103600213349e-1 4.002052794772e-1 5.466936100692e-1 2.096711038960e-1 5.534347611163e-1 5.022953651853e-2 3.764241749970e-2 1.980408110164e-3 4.172679596513e-2 4.856213210810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005663874069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.385233828704e-1 5.338163100809e-1 4.077679202183e-1 7.374627347061e-1 3.979524502809e-1 5.475032667763e-1 2.143480402362e-1 5.466880431168e-1 5.003594334974e-2 3.769441749437e-2 1.955279352005e-3 4.006686514840e-2 5.184922043831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017516126834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.335429778882e-1 5.344119709343e-1 4.161843266967e-1 7.159739990073e-1 3.998435424239e-1 5.478111342127e-1 2.313965516156e-1 5.583306465636e-1 4.804937646324e-2 3.883139607388e-2 1.976480723363e-3 4.102478893234e-2 5.013893529866e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.266047898798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.812307401945e0 7.260552325723e-2 1.606378045648e0 1.262542386553e0 1.791479442560e0 -1.007956945601e-1 -7.469637736615e-2 -1.263591438392e-1 2.326570763514e-3 7.251724046758e-3 5.841288122650e-3 5.301141239001e-3 1.865590428371e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.258472930990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.836329908451e0 6.345654441365e-2 1.627669397913e0 1.403829877227e0 1.624581816445e0 -1.097473081021e-1 -1.041916660196e-1 -1.058813688552e-1 2.445982784648e-3 6.351343402048e-3 3.700786385817e-3 7.585773087312e-3 2.341843857727e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.260698670458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.830841919170e0 6.546482358511e-2 1.551298914499e0 1.463487536859e0 1.654667286182e0 -1.028300672486e-1 -1.149478481027e-1 -1.098532587008e-1 2.597410952414e-3 6.781422610691e-3 3.784736608585e-3 7.127838634810e-3 2.277955407935e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.219293088671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.743103631062e0 1.215373853813e-1 1.498335424352e0 1.713938085590e0 1.399269552452e0 -7.000673684527e-2 -1.604068282369e-1 -5.877476852857e-2 4.074195791617e-3 1.012547853499e-2 2.740800418531e-3 1.094367247263e-2 4.413196226407e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.241226003110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.763014598705e0 1.068480992528e-1 1.512362891898e0 1.724974763740e0 1.429348418270e0 -8.324819043731e-2 -1.693010117431e-1 -7.354126606645e-2 3.704389347404e-3 1.006026739346e-2 2.834663816441e-3 1.034844814447e-2 3.819930788532e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.239622028691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.774909419622e0 1.026952123210e-1 1.357830785940e0 1.766862682303e0 1.538306613404e0 -6.891729143937e-2 -1.762752978625e-1 -8.524518309591e-2 3.766318406024e-3 9.796390551542e-3 2.141725261288e-3 9.941241840333e-3 3.809411439975e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004845068223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.378399539532e0 3.157638691811e-1 1.120613413052e0 1.762252724503e0 1.174385581766e0 1.305118214111e-1 -8.595081974541e-2 1.261931121542e-1 2.073556990651e-2 1.339401497237e-2 1.336127137500e-2 1.459719337344e-2 2.058777674205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960982280034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.351440771986e0 3.382647595460e-1 1.216167560129e0 1.786164632763e0 9.444007789409e-1 9.376674861476e-2 -7.289959880883e-2 2.151468253502e-1 2.365419396312e-2 1.414583051509e-2 1.474018636878e-2 1.485422489612e-2 2.113536576986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970869951733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.330642849866e0 3.399429268896e-1 1.108608704468e0 1.734215427350e0 1.126486390200e0 1.624555131269e-1 -6.771173906247e-2 1.471027846447e-1 2.274546157648e-2 1.303048099498e-2 1.473678545769e-2 1.568353930490e-2 2.293082691616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956702904657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.377841487285e0 3.268571422222e-1 1.167671687096e0 1.852449813755e0 9.029889672305e-1 1.123005334251e-1 -8.868000317587e-2 2.157678219603e-1 2.339446122384e-2 1.399010979252e-2 1.493451447283e-2 1.510754825117e-2 2.207882111958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961596197068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.371134537259e0 3.277971568584e-1 1.171983255631e0 1.824855524897e0 9.362233131507e-1 1.060854822134e-1 -8.334420210269e-2 2.171607109024e-1 2.437462474448e-2 1.395154775469e-2 1.472527470540e-2 1.500643211415e-2 2.164253893998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.098592106864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.481735666087e0 2.523355998474e-1 1.338292747845e0 1.674605154193e0 1.251526500032e0 6.061647547756e-2 -1.159130783203e-1 8.768438956017e-2 1.579244254297e-2 1.365514727538e-2 1.064005965214e-2 1.241716780710e-2 1.520383486319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.868147660292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.118760398503e0 4.432842435914e-1 1.332153519133e0 1.410631168747e0 1.005682027265e0 1.478297924514e-1 3.583053948427e-2 2.930444762348e-1 1.564880477942e-2 1.202202020396e-2 1.917512248939e-2 1.302342185574e-2 2.106212555346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963260207306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.279964464754e0 3.626183317901e-1 1.347039676592e0 1.526027321484e0 1.095436783751e0 9.563609661479e-2 -3.134772770655e-2 2.090368055741e-1 1.602338890872e-2 1.286771367747e-2 1.567455725844e-2 1.356967799498e-2 2.071311661383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.022819613250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.437619926990e0 2.889397940426e-1 1.264149886553e0 1.858057614190e0 9.793494661130e-1 6.825555535364e-2 -1.178547944410e-1 1.649940711608e-1 1.941439086582e-2 1.360887392305e-2 1.207578870117e-2 1.444734831730e-2 1.976169148237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.074302605190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.497803430888e0 2.521412986300e-1 1.251691773146e0 1.877861207861e0 1.101854347758e0 6.660055113150e-2 -1.429450723347e-1 9.670188206012e-2 1.732261426101e-2 1.374795081545e-2 1.076010257101e-2 1.350928088492e-2 1.725323751788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.067136016927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.513581059148e0 2.446688064553e-1 1.212054319278e0 1.937775333200e0 1.059410268456e0 7.047311295098e-2 -1.531728218066e-1 1.069996105380e-1 1.961399781052e-2 1.372135727757e-2 1.030810322780e-2 1.334182098727e-2 1.836104940298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.049622570263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.430248599856e0 2.800014765483e-1 1.275654650914e0 1.661089575677e0 1.203940857728e0 8.188972742996e-2 -9.353629770689e-2 1.349152021928e-1 1.850205739195e-2 1.445704439682e-2 1.233054256910e-2 1.201102454779e-2 1.811810871862e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.018113953759e-1" y3="-1.686367225042e-1" z3="-6.051960542448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.180079667817e0" y3="4.883047833867e-1" z3="-6.659714696517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.814617038021e-1" y3="2.021412597519e0" z3="1.383855239437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602957556629e-1" y3="2.914259912455e0" z3="1.448399565960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.587516761229e0" y3="-2.021283636585e-1" z3="2.039980715140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.062042166755e0" y3="6.402460716977e-1" z3="2.391192874577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336689488221e0" y3="2.155765855346e0" z3="1.721365243068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486557018648e0" y3="2.995743724087e0" z3="1.274489979279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959673209386e0" y3="-1.480888540252e-1" z3="-1.964891980648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.853090423564e0" y3="5.930122048431e-1" z3="1.400238999029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676334046191e0" y3="2.061716120094e0" z3="5.265817716789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.804101445448e0" y3="3.108203322458e0" z3="1.345168154116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.277863356866e0" y3="-1.401390455367e-1" z3="-4.415301534594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156504110092e0" y3="5.185094461590e-1" z3="-7.562423295688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.390893768190e0" y3="1.974606437345e0" z3="1.974099769950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458925800763e0" y3="2.902999686904e0" z3="1.696858545046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.954533545151e0" y3="-1.993741869785e-1" z3="2.016646238221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.407290459637e0" y3="6.474925250247e-1" z3="2.146792073788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650780572862e0" y3="2.149156886035e0" z3="1.380990772165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838360584689e0" y3="2.999464018476e0" z3="1.062208429780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237524083208e1" y3="-1.289913607160e-1" z3="-2.284370805227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.122378532154e1" y3="5.811452743252e-1" z3="1.606871484395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101480841031e1" y3="2.087793710815e0" z3="6.323803260501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222522814665e1" y3="2.920034827542e0" z3="1.629263895045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466161039884e1" y3="-1.298158225273e-1" z3="-6.049778199298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351876854699e1" y3="5.516515114305e-1" z3="-6.505275615832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352638063860e1" y3="1.919286364503e0" z3="2.340869073614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471866588448e1" y3="2.917891178011e0" z3="1.431040521869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.748516934088e1" y3="-1.399252840494e-1" z3="1.777071309386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571967196912e1" y3="8.085853468116e-1" z3="1.980930994237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596636930144e1" y3="2.218211606495e0" z3="1.486821398053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718925436603e1" y3="2.936514628351e0" z3="1.003329472778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968124285113e1" y3="-1.888222648182e-1" z3="-1.301814468959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863839518257e1" y3="5.994629478150e-1" z3="1.611263039559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837800447990e1" y3="2.038914044518e0" z3="4.218640052629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.949877637092e1" y3="3.170155940952e0" z3="1.202555575048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.108627060242e-2" y3="4.343626783113e0" z3="6.825427275995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225246012670e0" y3="5.023864752800e0" z3="6.190695864592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.111624213008e0" y3="6.356811565142e0" z3="-2.065738138393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.346724839741e-2" y3="6.963685590900e0" z3="-4.649655653707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.393671762312e0" y3="4.346417771116e0" z3="-1.930347132250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276029746202e0" y3="4.998011999385e0" z3="-2.006779280055e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.133729258247e0" y3="6.293919316622e0" z3="-1.705292593195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.298502382603e0" y3="6.943890500223e0" z3="1.509677146391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.805471483882e0" y3="4.462271090445e0" z3="1.595515917321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.548127133540e0" y3="4.934468881329e0" z3="-5.308962747699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.642718660054e0" y3="6.282292414002e0" z3="1.401163731957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.038981022571e0" y3="6.954919168515e0" z3="1.752170634637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.457644717968e0" y3="4.349894049323e0" z3="8.934309275618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125378116145e0" y3="5.021393701100e0" z3="7.297323539645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.243355017556e0" y3="6.364411983304e0" z3="-2.425839776701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394174253055e0" y3="6.973708336046e0" z3="-5.340900992840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.763888600557e0" y3="4.340884113812e0" z3="-1.783666265154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657514696771e0" y3="4.998002409668e0" z3="-5.979727686853e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.508200124076e0" y3="6.286369037009e0" z3="-3.775922688128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.670939566949e0" y3="6.902192565627e0" z3="1.804368284959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219120434632e1" y3="4.384026506327e0" z3="1.325544743128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094074991366e1" y3="4.914300734916e0" z3="-4.130450600716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108863085740e1" y3="6.262201135318e0" z3="1.310867848020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237003467252e1" y3="6.963938373874e0" z3="1.137044477790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484131448825e1" y3="4.396285146246e0" z3="1.317882154269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349476776022e1" y3="5.068379018086e0" z3="1.019245236723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358446185442e1" y3="6.412802771294e0" z3="-1.949331070224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477457549540e1" y3="6.941700078587e0" z3="-2.476166087301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712571689025e1" y3="4.320105310128e0" z3="-1.374970920758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606505565773e1" y3="4.993878089775e0" z3="-2.906074006233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587608803822e1" y3="6.292152771707e0" z3="-7.446978770366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696970237625e1" y3="7.180509991531e0" z3="2.181719019760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951848315387e1" y3="4.539691050636e0" z3="1.720069489160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.827585322366e1" y3="4.972935909111e0" z3="-8.289606622754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863702907796e1" y3="6.304633098355e0" z3="1.865553678981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.983238484223e1" y3="7.039359416502e0" z3="1.859841748587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.052717780081e-2" y3="8.288333988571e0" z3="1.780254006398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.266016411511e0" y3="9.237254916944e0" z3="1.022298912432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.375980818714e0" y3="1.072683773488e1" z3="1.123907861488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.932570232630e-2" y3="1.148530524973e1" z3="1.544775395170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521479163972e0" y3="8.459074057491e0" z3="6.491753724879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.139973709688e0" y3="9.171242728074e0" z3="1.519420296371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294353208479e0" y3="1.082433149232e1" z3="2.025358985846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.543218024635e0" y3="1.136767295127e1" z3="-9.027217539257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.869210072425e0" y3="8.469745556387e0" z3="9.020394165700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680982948232e0" y3="9.415561866942e0" z3="1.655666098881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730856302895e0" y3="1.074040241080e1" z3="-4.240560505807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.818688903600e0" y3="1.142905115589e1" z3="-3.897811935797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421617771689e0" y3="8.294163495832e0" z3="1.887042029405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176640821933e0" y3="9.264542437539e0" z3="1.400653588820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.997810573726e0" y3="1.083212162954e1" z3="1.828300496517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413516934197e0" y3="1.148241126207e1" z3="1.235800735165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839346105113e0" y3="8.470227815996e0" z3="1.392820358612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573224902534e0" y3="9.298055634676e0" z3="7.067855742241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.676271488425e0" y3="1.075911635386e1" z3="9.847462626777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.897150153177e0" y3="1.134716293617e1" z3="-2.109200321670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224217964567e1" y3="8.480035769122e0" z3="6.601446551171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110784701971e1" y3="9.422716201694e0" z3="1.788990545802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104784158784e1" y3="1.074911486682e1" z3="-5.644141370515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217136571776e1" y3="1.145230921248e1" z3="-6.466060912525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480116944738e1" y3="8.284512140676e0" z3="1.722631039246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.362280958158e1" y3="9.108877019399e0" z3="1.316699949468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341998447962e1" y3="1.087843147385e1" z3="2.081271869878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480999158416e1" y3="1.152261061193e1" z3="1.683766216543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717117671991e1" y3="8.606249208549e0" z3="1.881348792723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592339979159e1" y3="9.265049824934e0" z3="5.080055603573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606435467073e1" y3="1.073120927623e1" z3="8.426887032509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729468981840e1" y3="1.133224044726e1" z3="-3.382725853694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964382594741e1" y3="8.498161024349e0" z3="8.045072563959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844471364868e1" y3="9.355106841989e0" z3="1.051003432211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845727650442e1" y3="1.071505663796e1" z3="-2.146459469711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956675778917e1" y3="1.140445392722e1" z3="-2.196541914853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.291951883893e-2" y3="1.285889716044e1" z3="-5.324552733852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.281576137348e0" y3="1.344504188170e1" z3="-1.671446406747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.301395857197e0" y3="1.480213097145e1" z3="1.991901587952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.576367542514e-1" y3="1.561768349695e1" z3="1.188779366221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454584840428e0" y3="1.269825680909e1" z3="1.789990928325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.189295359881e0" y3="1.339209710982e1" z3="2.142872152529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251299960562e0" y3="1.486776236137e1" z3="1.302174123314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468577641758e0" y3="1.572528645487e1" z3="2.578223924084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.971515797829e0" y3="1.274838340911e1" z3="-2.557479906441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.777949120284e0" y3="1.340228582253e1" z3="2.203020826743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723644705792e0" y3="1.487968780105e1" z3="2.514908529048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.961529353344e0" y3="1.561024340721e1" z3="1.301386264978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.309569908432e0" y3="1.285711535155e1" z3="-3.352864653812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105133099057e0" y3="1.345202528608e1" z3="-8.497495628033e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134524669418e0" y3="1.482047658037e1" z3="1.005043537190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.333224610257e0" y3="1.554776657492e1" z3="2.182725669704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807626017688e0" y3="1.268039752427e1" z3="2.089587198649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.564960844299e0" y3="1.342274711808e1" z3="1.558677733396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577694549178e0" y3="1.486725718856e1" z3="2.221344476207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792415025018e0" y3="1.570574345695e1" z3="2.225927801863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233764419984e1" y3="1.275161783592e1" z3="-3.252109024278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109600840066e1" y3="1.337165851810e1" z3="2.257572605102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101774792366e1" y3="1.487544854878e1" z3="2.296620329477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234464043512e1" y3="1.556069722782e1" z3="1.905859000571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468347138957e1" y3="1.286603834071e1" z3="-8.622569451417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347022012923e1" y3="1.345600154616e1" z3="-8.110495553331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351869362586e1" y3="1.482067644312e1" z3="1.199748749623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469353760089e1" y3="1.562263437344e1" z3="1.157053277313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722002368784e1" y3="1.269814801212e1" z3="1.969005628322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594208825986e1" y3="1.343539774860e1" z3="1.895167348981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593893801495e1" y3="1.491381542210e1" z3="2.591443396355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720581173792e1" y3="1.571214932072e1" z3="2.203326532659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970731691083e1" y3="1.272823958640e1" z3="-3.299246946186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851895214207e1" y3="1.340693721582e1" z3="2.146687544271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849088397261e1" y3="1.491320982720e1" z3="2.440152109681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970591966378e1" y3="1.563964036085e1" z3="9.521918896329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.448172316243e-2" y3="1.710061447813e1" z3="2.427133013811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.309601153171e0" y3="1.783362985928e1" z3="2.670219784926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249913688251e0" y3="1.919946354717e1" z3="1.855578201160e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.088583725524e-3" y3="1.977913194716e1" z3="-4.979633045357e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445331440863e0" y3="1.710953318986e1" z3="-6.347078054886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236531351053e0" y3="1.778994729292e1" z3="-5.452606047681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187526786415e0" y3="1.912147377031e1" z3="-1.317051137358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461690703832e0" y3="1.969030945846e1" z3="-3.420453247735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.804524208472e0" y3="1.705673965572e1" z3="2.633198949239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641681188206e0" y3="1.778495474085e1" z3="-2.206538292466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711198406298e0" y3="1.912880284751e1" z3="-1.208226859222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898086399008e0" y3="1.981877275641e1" z3="-8.265073831410e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405479523648e0" y3="1.700367881241e1" z3="2.249774166777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.081629613787e0" y3="1.777636801723e1" z3="3.020249123565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128606055427e0" y3="1.924074161370e1" z3="-5.495662602402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387348657860e0" y3="1.980695648759e1" z3="-1.698480362008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822690308695e0" y3="1.711800001109e1" z3="-5.669990042155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632232360909e0" y3="1.778666127593e1" z3="-5.799597839135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.551715351385e0" y3="1.912722724540e1" z3="-1.757875593802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828067829334e0" y3="1.968928004379e1" z3="-2.802275841836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225347424166e1" y3="1.701833908441e1" z3="2.293955031263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102155545373e1" y3="1.778304172649e1" z3="-5.333118811966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107757823377e1" y3="1.912987658845e1" z3="-1.641074115427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227513925989e1" y3="1.982324852355e1" z3="-1.322795681557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484462420857e1" y3="1.706007194959e1" z3="2.392277507732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358758018118e1" y3="1.779124961027e1" z3="2.684685469451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351127747413e1" y3="1.920694334004e1" z3="-3.938814065565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474195029474e1" y3="1.981454623227e1" z3="-1.924699945880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721531619464e1" y3="1.711790721500e1" z3="-5.619241566280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600856063649e1" y3="1.778118585564e1" z3="-9.193097210220e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591737518592e1" y3="1.912028143106e1" z3="-1.433173216025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718858990210e1" y3="1.965848613785e1" z3="-5.458573619014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960820868410e1" y3="1.707752484394e1" z3="1.355020151360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840998324106e1" y3="1.777112249372e1" z3="1.003962994911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845034662141e1" y3="1.911583222688e1" z3="8.147223611564e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963551439700e1" y3="1.980887241868e1" z3="-1.422750331489e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-6.315847661864e-1" y3="1.635149201954e1" z3="-1.582805623964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.311292285826e0" y3="1.673614470873e1" z3="-1.537712619083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.321595484104e1" y3="1.668313285244e1" z3="-1.547709337165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.341452176115e0" y3="1.430485714638e1" z3="-1.381088157437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.002379489303e1" y3="1.426662436626e1" z3="-1.400756204148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.710978461202e1" y3="1.418517847612e1" z3="-1.394396806684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.822750686174e-1" y3="9.893870520715e0" z3="-8.292514918973e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.218049839879e0" y3="9.744425634640e0" z3="-8.166499248458e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.441528908995e1" y3="9.917234495574e0" z3="-7.845879540029e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.708525233289e0" y3="7.884559401517e0" z3="-8.112511309499e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.093099267095e1" y3="7.949487608881e0" z3="-7.921741702120e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.815035561539e1" y3="7.454975895403e0" z3="-9.144850208534e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.572973633848e0" y3="2.961244078740e0" z3="-7.729658828651e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.899195665316e0" y3="3.065629176339e0" z3="-8.464005243085e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356102944079e1" y3="3.322598164298e0" z3="-8.574006594038e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.261008036074e0" y3="1.351010898354e0" z3="-8.993731632161e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.682811194821e0" y3="1.331733272458e0" z3="-8.776448835562e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.688692412471e1" y3="1.048140493651e0" z3="-8.647084122152e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1018,-.1686,-.0605;-1.1801,.4883,-.0666;-.8815,2.0214,.1384;.1603,2.9143,.1448;2.5875,-.2021,.204;1.062,.6402,.2391;1.3367,2.1558,.1721;2.4866,2.9957,.1274;4.9597,-.1481,-.0196;3.8531,.593,.14;3.6763,2.0617,.0527;4.8041,3.1082,.1345;7.2779,-.1401,-.0442;6.1565,.5185,-.0756;6.3909,1.9746,.1974;7.4589,2.903,.1697;9.9545,-.1994,.2017;8.4073,.6475,.2147;8.6508,2.1492,.1381;9.8384,2.9995,.1062;12.3752,-.129,-.0228;11.2238,.5811,.1607;11.0148,2.0878,.0632;12.2252,2.92,.1629;14.6616,-.1298,-.0605;13.5188,.5517,-.0651;13.5264,1.9193,.2341;14.7187,2.9179,.1431;17.4852,-.1399,.1777;15.7197,.8086,.1981;15.9664,2.2182,.1487;17.1893,2.9365,.1003;19.6812,-.1888,-.013;18.6384,.5995,.1611;18.378,2.0389,.0422;19.4988,3.1702,.1203;.0711,4.3436,.0683;-1.2252,5.0239,.0619;-1.1116,6.3568,-.0207;.0235,6.9637,-.0465;2.3937,4.3464,-.0193;1.276,4.998,-.002;1.1337,6.2939,-.0171;2.2985,6.9439,.151;4.8055,4.4623,.1596;3.5481,4.9345,-.0531;3.6427,6.2823,.1401;5.039,6.9549,.1752;7.4576,4.3499,.0893;6.1254,5.0214,.073;6.2434,6.3644,-.0243;7.3942,6.9737,-.0534;9.7639,4.3409,-.0178;8.6575,4.998,-.006;8.5082,6.2864,-.0378;9.6709,6.9022,.1804;12.1912,4.384,.1326;10.9407,4.9143,-.0413;11.0886,6.2622,.1311;12.37,6.9639,.1137;14.8413,4.3963,.1318;13.4948,5.0684,.1019;13.5845,6.4128,-.0195;14.7746,6.9417,-.0248;17.1257,4.3201,-.0137;16.0651,4.9939,-.0291;15.8761,6.2922,-.0745;16.9697,7.1805,.2182;19.5185,4.5397,.172;18.2759,4.9729,-.0829;18.637,6.3046,.1866;19.8324,7.0394,.186;-.0705,8.2883,.178;-1.266,9.2373,.1022;-1.376,10.7268,.1124;-.0693,11.4853,.1545;2.5215,8.4591,.0649;1.14,9.1712,.1519;1.2944,10.8243,.2025;2.5432,11.3677,-.0903;4.8692,8.4697,.0902;3.681,9.4156,.1656;3.7309,10.7404,-.0424;4.8187,11.4291,-.039;7.4216,8.2942,.1887;6.1766,9.2645,.1401;5.9978,10.8321,.1828;7.4135,11.4824,.1236;9.8393,8.4702,.1393;8.5732,9.2981,.0707;8.6763,10.7591,.0985;9.8972,11.3472,-.0211;12.2422,8.48,.066;11.1078,9.4227,.1789;11.0478,10.7491,-.0564;12.1714,11.4523,-.0647;14.8012,8.2845,.1723;13.6228,9.1089,.1317;13.42,10.8784,.2081;14.81,11.5226,.1684;17.1712,8.6062,.1881;15.9234,9.265,.0508;16.0644,10.7312,.0843;17.2947,11.3322,-.0338;19.6438,8.4982,.0805;18.4447,9.3551,.1051;18.4573,10.7151,-.0215;19.5668,11.4045,-.022;-.0829,12.8589,-.0532;-1.2816,13.445,-.0167;-1.3014,14.8021,.1992;-.1576,15.6177,.1189;2.4546,12.6983,.179;1.1893,13.3921,.2143;1.2513,14.8678,.1302;2.4686,15.7253,.2578;4.9715,12.7484,-.0256;3.7779,13.4023,.2203;3.7236,14.8797,.2515;4.9615,15.6102,.1301;7.3096,12.8571,-.0335;6.1051,13.452,-.0085;6.1345,14.8205,.1005;7.3332,15.5478,.2183;9.8076,12.6804,.209;8.565,13.4227,.1559;8.5777,14.8673,.2221;9.7924,15.7057,.2226;12.3376,12.7516,-.0325;11.096,13.3717,.2258;11.0177,14.8754,.2297;12.3446,15.5607,.1906;14.6835,12.866,-.0862;13.4702,13.456,-.0081;13.5187,14.8207,.12;14.6935,15.6226,.1157;17.22,12.6981,.1969;15.9421,13.4354,.1895;15.9389,14.9138,.2591;17.2058,15.7121,.2203;19.7073,12.7282,-.033;18.519,13.4069,.2147;18.4909,14.9132,.244;19.7059,15.6396,.0952;-.0445,17.1006,.2427;-1.3096,17.8336,.267;-1.2499,19.1995,.0019;.0041,19.7791,-.005;2.4453,17.1095,-.0635;1.2365,17.7899,-.0545;1.1875,19.1215,-.0132;2.4617,19.6903,-.0342;4.8045,17.0567,.2633;3.6417,17.785,-.0221;3.7112,19.1288,-.0121;4.8981,19.8188,-.0083;7.4055,17.0037,.225;6.0816,17.7764,.302;6.1286,19.2407,-.055;7.3873,19.807,-.017;9.8227,17.118,-.0567;8.6322,17.7867,-.058;8.5517,19.1272,-.0176;9.8281,19.6893,-.028;12.2535,17.0183,.2294;11.0216,17.783,-.0533;11.0776,19.1299,-.0164;12.2751,19.8232,-.0132;14.8446,17.0601,.2392;13.5876,17.7912,.2685;13.5113,19.2069,-.0394;14.742,19.8145,-.0192;17.2153,17.1179,-.0562;16.0086,17.7812,-.0092;15.9174,19.1203,-.0143;17.1886,19.6585,-.0546;19.6082,17.0775,.1355;18.41,17.7711,.01;18.4503,19.1158,.0008;19.6355,19.8089,-.0142;-.6316,16.3515,-1.5828;6.3113,16.7361,-1.5377;13.216,16.6831,-1.5477;2.3415,14.3049,-1.3811;10.0238,14.2666,-1.4008;17.1098,14.1852,-1.3944;.2823,9.8939,-.8293;7.218,9.7444,-.8166;14.4153,9.9172,-.7846;3.7085,7.8846,-.8113;10.931,7.9495,-.7922;18.1504,7.455,-.9145;-1.573,2.9612,-.773;5.8992,3.0656,-.8464;13.561,3.3226,-.8574;2.261,1.351,-.8994;9.6828,1.3317,-.8776;16.8869,1.0481,-.8647;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="17">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.018113953759e-1" y3="-1.686367225042e-1" z3="-6.051960542448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.180079667817e0" y3="4.883047833867e-1" z3="-6.659714696517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.814617038021e-1" y3="2.021412597519e0" z3="1.383855239437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602957556629e-1" y3="2.914259912455e0" z3="1.448399565960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.587516761229e0" y3="-2.021283636585e-1" z3="2.039980715140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.062042166755e0" y3="6.402460716977e-1" z3="2.391192874577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.336689488221e0" y3="2.155765855346e0" z3="1.721365243068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486557018648e0" y3="2.995743724087e0" z3="1.274489979279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959673209386e0" y3="-1.480888540252e-1" z3="-1.964891980648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.853090423564e0" y3="5.930122048431e-1" z3="1.400238999029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676334046191e0" y3="2.061716120094e0" z3="5.265817716789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.804101445448e0" y3="3.108203322458e0" z3="1.345168154116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.277863356866e0" y3="-1.401390455367e-1" z3="-4.415301534594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156504110092e0" y3="5.185094461590e-1" z3="-7.562423295688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.390893768190e0" y3="1.974606437345e0" z3="1.974099769950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458925800763e0" y3="2.902999686904e0" z3="1.696858545046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.954533545151e0" y3="-1.993741869785e-1" z3="2.016646238221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.407290459637e0" y3="6.474925250247e-1" z3="2.146792073788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650780572862e0" y3="2.149156886035e0" z3="1.380990772165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838360584689e0" y3="2.999464018476e0" z3="1.062208429780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237524083208e1" y3="-1.289913607160e-1" z3="-2.284370805227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.122378532154e1" y3="5.811452743252e-1" z3="1.606871484395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101480841031e1" y3="2.087793710815e0" z3="6.323803260501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222522814665e1" y3="2.920034827542e0" z3="1.629263895045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466161039884e1" y3="-1.298158225273e-1" z3="-6.049778199298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351876854699e1" y3="5.516515114305e-1" z3="-6.505275615832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352638063860e1" y3="1.919286364503e0" z3="2.340869073614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471866588448e1" y3="2.917891178011e0" z3="1.431040521869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.748516934088e1" y3="-1.399252840494e-1" z3="1.777071309386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.571967196912e1" y3="8.085853468116e-1" z3="1.980930994237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596636930144e1" y3="2.218211606495e0" z3="1.486821398053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718925436603e1" y3="2.936514628351e0" z3="1.003329472778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968124285113e1" y3="-1.888222648182e-1" z3="-1.301814468959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863839518257e1" y3="5.994629478150e-1" z3="1.611263039559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837800447990e1" y3="2.038914044518e0" z3="4.218640052629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.949877637092e1" y3="3.170155940952e0" z3="1.202555575048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.108627060242e-2" y3="4.343626783113e0" z3="6.825427275995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225246012670e0" y3="5.023864752800e0" z3="6.190695864592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.111624213008e0" y3="6.356811565142e0" z3="-2.065738138393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.346724839741e-2" y3="6.963685590900e0" z3="-4.649655653707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.393671762312e0" y3="4.346417771116e0" z3="-1.930347132250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276029746202e0" y3="4.998011999385e0" z3="-2.006779280055e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.133729258247e0" y3="6.293919316622e0" z3="-1.705292593195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.298502382603e0" y3="6.943890500223e0" z3="1.509677146391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.805471483882e0" y3="4.462271090445e0" z3="1.595515917321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.548127133540e0" y3="4.934468881329e0" z3="-5.308962747699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.642718660054e0" y3="6.282292414002e0" z3="1.401163731957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.038981022571e0" y3="6.954919168515e0" z3="1.752170634637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.457644717968e0" y3="4.349894049323e0" z3="8.934309275618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125378116145e0" y3="5.021393701100e0" z3="7.297323539645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.243355017556e0" y3="6.364411983304e0" z3="-2.425839776701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394174253055e0" y3="6.973708336046e0" z3="-5.340900992840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.763888600557e0" y3="4.340884113812e0" z3="-1.783666265154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657514696771e0" y3="4.998002409668e0" z3="-5.979727686853e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.508200124076e0" y3="6.286369037009e0" z3="-3.775922688128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.670939566949e0" y3="6.902192565627e0" z3="1.804368284959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219120434632e1" y3="4.384026506327e0" z3="1.325544743128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.094074991366e1" y3="4.914300734916e0" z3="-4.130450600716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108863085740e1" y3="6.262201135318e0" z3="1.310867848020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237003467252e1" y3="6.963938373874e0" z3="1.137044477790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484131448825e1" y3="4.396285146246e0" z3="1.317882154269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349476776022e1" y3="5.068379018086e0" z3="1.019245236723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358446185442e1" y3="6.412802771294e0" z3="-1.949331070224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477457549540e1" y3="6.941700078587e0" z3="-2.476166087301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712571689025e1" y3="4.320105310128e0" z3="-1.374970920758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606505565773e1" y3="4.993878089775e0" z3="-2.906074006233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587608803822e1" y3="6.292152771707e0" z3="-7.446978770366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.696970237625e1" y3="7.180509991531e0" z3="2.181719019760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951848315387e1" y3="4.539691050636e0" z3="1.720069489160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.827585322366e1" y3="4.972935909111e0" z3="-8.289606622754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863702907796e1" y3="6.304633098355e0" z3="1.865553678981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.983238484223e1" y3="7.039359416502e0" z3="1.859841748587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.052717780081e-2" y3="8.288333988571e0" z3="1.780254006398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.266016411511e0" y3="9.237254916944e0" z3="1.022298912432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.375980818714e0" y3="1.072683773488e1" z3="1.123907861488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.932570232630e-2" y3="1.148530524973e1" z3="1.544775395170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521479163972e0" y3="8.459074057491e0" z3="6.491753724879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.139973709688e0" y3="9.171242728074e0" z3="1.519420296371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294353208479e0" y3="1.082433149232e1" z3="2.025358985846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.543218024635e0" y3="1.136767295127e1" z3="-9.027217539257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.869210072425e0" y3="8.469745556387e0" z3="9.020394165700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680982948232e0" y3="9.415561866942e0" z3="1.655666098881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730856302895e0" y3="1.074040241080e1" z3="-4.240560505807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.818688903600e0" y3="1.142905115589e1" z3="-3.897811935797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421617771689e0" y3="8.294163495832e0" z3="1.887042029405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176640821933e0" y3="9.264542437539e0" z3="1.400653588820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.997810573726e0" y3="1.083212162954e1" z3="1.828300496517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413516934197e0" y3="1.148241126207e1" z3="1.235800735165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839346105113e0" y3="8.470227815996e0" z3="1.392820358612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573224902534e0" y3="9.298055634676e0" z3="7.067855742241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.676271488425e0" y3="1.075911635386e1" z3="9.847462626777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.897150153177e0" y3="1.134716293617e1" z3="-2.109200321670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224217964567e1" y3="8.480035769122e0" z3="6.601446551171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110784701971e1" y3="9.422716201694e0" z3="1.788990545802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104784158784e1" y3="1.074911486682e1" z3="-5.644141370515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217136571776e1" y3="1.145230921248e1" z3="-6.466060912525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480116944738e1" y3="8.284512140676e0" z3="1.722631039246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.362280958158e1" y3="9.108877019399e0" z3="1.316699949468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341998447962e1" y3="1.087843147385e1" z3="2.081271869878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480999158416e1" y3="1.152261061193e1" z3="1.683766216543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717117671991e1" y3="8.606249208549e0" z3="1.881348792723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592339979159e1" y3="9.265049824934e0" z3="5.080055603573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.606435467073e1" y3="1.073120927623e1" z3="8.426887032509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729468981840e1" y3="1.133224044726e1" z3="-3.382725853694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964382594741e1" y3="8.498161024349e0" z3="8.045072563959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844471364868e1" y3="9.355106841989e0" z3="1.051003432211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845727650442e1" y3="1.071505663796e1" z3="-2.146459469711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956675778917e1" y3="1.140445392722e1" z3="-2.196541914853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.291951883893e-2" y3="1.285889716044e1" z3="-5.324552733852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.281576137348e0" y3="1.344504188170e1" z3="-1.671446406747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.301395857197e0" y3="1.480213097145e1" z3="1.991901587952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.576367542514e-1" y3="1.561768349695e1" z3="1.188779366221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454584840428e0" y3="1.269825680909e1" z3="1.789990928325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.189295359881e0" y3="1.339209710982e1" z3="2.142872152529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251299960562e0" y3="1.486776236137e1" z3="1.302174123314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468577641758e0" y3="1.572528645487e1" z3="2.578223924084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.971515797829e0" y3="1.274838340911e1" z3="-2.557479906441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.777949120284e0" y3="1.340228582253e1" z3="2.203020826743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723644705792e0" y3="1.487968780105e1" z3="2.514908529048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.961529353344e0" y3="1.561024340721e1" z3="1.301386264978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.309569908432e0" y3="1.285711535155e1" z3="-3.352864653812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105133099057e0" y3="1.345202528608e1" z3="-8.497495628033e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134524669418e0" y3="1.482047658037e1" z3="1.005043537190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.333224610257e0" y3="1.554776657492e1" z3="2.182725669704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807626017688e0" y3="1.268039752427e1" z3="2.089587198649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.564960844299e0" y3="1.342274711808e1" z3="1.558677733396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577694549178e0" y3="1.486725718856e1" z3="2.221344476207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792415025018e0" y3="1.570574345695e1" z3="2.225927801863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233764419984e1" y3="1.275161783592e1" z3="-3.252109024278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109600840066e1" y3="1.337165851810e1" z3="2.257572605102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101774792366e1" y3="1.487544854878e1" z3="2.296620329477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234464043512e1" y3="1.556069722782e1" z3="1.905859000571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468347138957e1" y3="1.286603834071e1" z3="-8.622569451417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347022012923e1" y3="1.345600154616e1" z3="-8.110495553331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351869362586e1" y3="1.482067644312e1" z3="1.199748749623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469353760089e1" y3="1.562263437344e1" z3="1.157053277313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722002368784e1" y3="1.269814801212e1" z3="1.969005628322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594208825986e1" y3="1.343539774860e1" z3="1.895167348981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593893801495e1" y3="1.491381542210e1" z3="2.591443396355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720581173792e1" y3="1.571214932072e1" z3="2.203326532659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970731691083e1" y3="1.272823958640e1" z3="-3.299246946186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851895214207e1" y3="1.340693721582e1" z3="2.146687544271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849088397261e1" y3="1.491320982720e1" z3="2.440152109681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970591966378e1" y3="1.563964036085e1" z3="9.521918896329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.448172316243e-2" y3="1.710061447813e1" z3="2.427133013811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.309601153171e0" y3="1.783362985928e1" z3="2.670219784926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249913688251e0" y3="1.919946354717e1" z3="1.855578201160e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.088583725524e-3" y3="1.977913194716e1" z3="-4.979633045357e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445331440863e0" y3="1.710953318986e1" z3="-6.347078054886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236531351053e0" y3="1.778994729292e1" z3="-5.452606047681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187526786415e0" y3="1.912147377031e1" z3="-1.317051137358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461690703832e0" y3="1.969030945846e1" z3="-3.420453247735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.804524208472e0" y3="1.705673965572e1" z3="2.633198949239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641681188206e0" y3="1.778495474085e1" z3="-2.206538292466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711198406298e0" y3="1.912880284751e1" z3="-1.208226859222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898086399008e0" y3="1.981877275641e1" z3="-8.265073831410e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405479523648e0" y3="1.700367881241e1" z3="2.249774166777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.081629613787e0" y3="1.777636801723e1" z3="3.020249123565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128606055427e0" y3="1.924074161370e1" z3="-5.495662602402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387348657860e0" y3="1.980695648759e1" z3="-1.698480362008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822690308695e0" y3="1.711800001109e1" z3="-5.669990042155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632232360909e0" y3="1.778666127593e1" z3="-5.799597839135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.551715351385e0" y3="1.912722724540e1" z3="-1.757875593802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828067829334e0" y3="1.968928004379e1" z3="-2.802275841836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225347424166e1" y3="1.701833908441e1" z3="2.293955031263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102155545373e1" y3="1.778304172649e1" z3="-5.333118811966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107757823377e1" y3="1.912987658845e1" z3="-1.641074115427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227513925989e1" y3="1.982324852355e1" z3="-1.322795681557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484462420857e1" y3="1.706007194959e1" z3="2.392277507732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358758018118e1" y3="1.779124961027e1" z3="2.684685469451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351127747413e1" y3="1.920694334004e1" z3="-3.938814065565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474195029474e1" y3="1.981454623227e1" z3="-1.924699945880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721531619464e1" y3="1.711790721500e1" z3="-5.619241566280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600856063649e1" y3="1.778118585564e1" z3="-9.193097210220e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591737518592e1" y3="1.912028143106e1" z3="-1.433173216025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718858990210e1" y3="1.965848613785e1" z3="-5.458573619014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960820868410e1" y3="1.707752484394e1" z3="1.355020151360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840998324106e1" y3="1.777112249372e1" z3="1.003962994911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845034662141e1" y3="1.911583222688e1" z3="8.147223611564e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963551439700e1" y3="1.980887241868e1" z3="-1.422750331489e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-6.315847661864e-1" y3="1.635149201954e1" z3="-1.582805623964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.311292285826e0" y3="1.673614470873e1" z3="-1.537712619083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.321595484104e1" y3="1.668313285244e1" z3="-1.547709337165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.341452176115e0" y3="1.430485714638e1" z3="-1.381088157437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.002379489303e1" y3="1.426662436626e1" z3="-1.400756204148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.710978461202e1" y3="1.418517847612e1" z3="-1.394396806684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.822750686174e-1" y3="9.893870520715e0" z3="-8.292514918973e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.218049839879e0" y3="9.744425634640e0" z3="-8.166499248458e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.441528908995e1" y3="9.917234495574e0" z3="-7.845879540029e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.708525233289e0" y3="7.884559401517e0" z3="-8.112511309499e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.093099267095e1" y3="7.949487608881e0" z3="-7.921741702120e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.815035561539e1" y3="7.454975895403e0" z3="-9.144850208534e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.572973633848e0" y3="2.961244078740e0" z3="-7.729658828651e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.899195665316e0" y3="3.065629176339e0" z3="-8.464005243085e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356102944079e1" y3="3.322598164298e0" z3="-8.574006594038e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.261008036074e0" y3="1.351010898354e0" z3="-8.993731632161e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="9.682811194821e0" y3="1.331733272458e0" z3="-8.776448835562e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.688692412471e1" y3="1.048140493651e0" z3="-8.647084122152e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1018,-.1686,-.0605;-1.1801,.4883,-.0666;-.8815,2.0214,.1384;.1603,2.9143,.1448;2.5875,-.2021,.204;1.062,.6402,.2391;1.3367,2.1558,.1721;2.4866,2.9957,.1274;4.9597,-.1481,-.0196;3.8531,.593,.14;3.6763,2.0617,.0527;4.8041,3.1082,.1345;7.2779,-.1401,-.0442;6.1565,.5185,-.0756;6.3909,1.9746,.1974;7.4589,2.903,.1697;9.9545,-.1994,.2017;8.4073,.6475,.2147;8.6508,2.1492,.1381;9.8384,2.9995,.1062;12.3752,-.129,-.0228;11.2238,.5811,.1607;11.0148,2.0878,.0632;12.2252,2.92,.1629;14.6616,-.1298,-.0605;13.5188,.5517,-.0651;13.5264,1.9193,.2341;14.7187,2.9179,.1431;17.4852,-.1399,.1777;15.7197,.8086,.1981;15.9664,2.2182,.1487;17.1893,2.9365,.1003;19.6812,-.1888,-.013;18.6384,.5995,.1611;18.378,2.0389,.0422;19.4988,3.1702,.1203;.0711,4.3436,.0683;-1.2252,5.0239,.0619;-1.1116,6.3568,-.0207;.0235,6.9637,-.0465;2.3937,4.3464,-.0193;1.276,4.998,-.002;1.1337,6.2939,-.0171;2.2985,6.9439,.151;4.8055,4.4623,.1596;3.5481,4.9345,-.0531;3.6427,6.2823,.1401;5.039,6.9549,.1752;7.4576,4.3499,.0893;6.1254,5.0214,.073;6.2434,6.3644,-.0243;7.3942,6.9737,-.0534;9.7639,4.3409,-.0178;8.6575,4.998,-.006;8.5082,6.2864,-.0378;9.6709,6.9022,.1804;12.1912,4.384,.1326;10.9407,4.9143,-.0413;11.0886,6.2622,.1311;12.37,6.9639,.1137;14.8413,4.3963,.1318;13.4948,5.0684,.1019;13.5845,6.4128,-.0195;14.7746,6.9417,-.0248;17.1257,4.3201,-.0137;16.0651,4.9939,-.0291;15.8761,6.2922,-.0745;16.9697,7.1805,.2182;19.5185,4.5397,.172;18.2759,4.9729,-.0829;18.637,6.3046,.1866;19.8324,7.0394,.186;-.0705,8.2883,.178;-1.266,9.2373,.1022;-1.376,10.7268,.1124;-.0693,11.4853,.1545;2.5215,8.4591,.0649;1.14,9.1712,.1519;1.2944,10.8243,.2025;2.5432,11.3677,-.0903;4.8692,8.4697,.0902;3.681,9.4156,.1656;3.7309,10.7404,-.0424;4.8187,11.4291,-.039;7.4216,8.2942,.1887;6.1766,9.2645,.1401;5.9978,10.8321,.1828;7.4135,11.4824,.1236;9.8393,8.4702,.1393;8.5732,9.2981,.0707;8.6763,10.7591,.0985;9.8972,11.3472,-.0211;12.2422,8.48,.066;11.1078,9.4227,.1789;11.0478,10.7491,-.0564;12.1714,11.4523,-.0647;14.8012,8.2845,.1723;13.6228,9.1089,.1317;13.42,10.8784,.2081;14.81,11.5226,.1684;17.1712,8.6062,.1881;15.9234,9.265,.0508;16.0644,10.7312,.0843;17.2947,11.3322,-.0338;19.6438,8.4982,.0805;18.4447,9.3551,.1051;18.4573,10.7151,-.0215;19.5668,11.4045,-.022;-.0829,12.8589,-.0532;-1.2816,13.445,-.0167;-1.3014,14.8021,.1992;-.1576,15.6177,.1189;2.4546,12.6983,.179;1.1893,13.3921,.2143;1.2513,14.8678,.1302;2.4686,15.7253,.2578;4.9715,12.7484,-.0256;3.7779,13.4023,.2203;3.7236,14.8797,.2515;4.9615,15.6102,.1301;7.3096,12.8571,-.0335;6.1051,13.452,-.0085;6.1345,14.8205,.1005;7.3332,15.5478,.2183;9.8076,12.6804,.209;8.565,13.4227,.1559;8.5777,14.8673,.2221;9.7924,15.7057,.2226;12.3376,12.7516,-.0325;11.096,13.3717,.2258;11.0177,14.8754,.2297;12.3446,15.5607,.1906;14.6835,12.866,-.0862;13.4702,13.456,-.0081;13.5187,14.8207,.12;14.6935,15.6226,.1157;17.22,12.6981,.1969;15.9421,13.4354,.1895;15.9389,14.9138,.2591;17.2058,15.7121,.2203;19.7073,12.7282,-.033;18.519,13.4069,.2147;18.4909,14.9132,.244;19.7059,15.6396,.0952;-.0445,17.1006,.2427;-1.3096,17.8336,.267;-1.2499,19.1995,.0019;.0041,19.7791,-.005;2.4453,17.1095,-.0635;1.2365,17.7899,-.0545;1.1875,19.1215,-.0132;2.4617,19.6903,-.0342;4.8045,17.0567,.2633;3.6417,17.785,-.0221;3.7112,19.1288,-.0121;4.8981,19.8188,-.0083;7.4055,17.0037,.225;6.0816,17.7764,.302;6.1286,19.2407,-.055;7.3873,19.807,-.017;9.8227,17.118,-.0567;8.6322,17.7867,-.058;8.5517,19.1272,-.0176;9.8281,19.6893,-.028;12.2535,17.0183,.2294;11.0216,17.783,-.0533;11.0776,19.1299,-.0164;12.2751,19.8232,-.0132;14.8446,17.0601,.2392;13.5876,17.7912,.2685;13.5113,19.2069,-.0394;14.742,19.8145,-.0192;17.2153,17.1179,-.0562;16.0086,17.7812,-.0092;15.9174,19.1203,-.0143;17.1886,19.6585,-.0546;19.6082,17.0775,.1355;18.41,17.7711,.01;18.4503,19.1158,.0008;19.6355,19.8089,-.0142;-.6316,16.3515,-1.5828;6.3113,16.7361,-1.5377;13.216,16.6831,-1.5477;2.3415,14.3049,-1.3811;10.0238,14.2666,-1.4008;17.1098,14.1852,-1.3944;.2823,9.8939,-.8293;7.218,9.7444,-.8166;14.4153,9.9172,-.7846;3.7085,7.8846,-.8113;10.931,7.9495,-.7922;18.1504,7.455,-.9145;-1.573,2.9612,-.773;5.8992,3.0656,-.8464;13.561,3.3226,-.8574;2.261,1.351,-.8994;9.6828,1.3317,-.8776;16.8869,1.0481,-.8647;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37416.8200273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35478.9164156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6490830</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-193003.6911339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-5926.8888977</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-129.1921013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37916.4101794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35319.2695980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1193550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37386.9818838</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35206.8695846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8084867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.8971840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35214.9042786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9866963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35738.4564388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35273.7273157</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8228148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.5417980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35299.3073442</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0026418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.6686055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35352.2184967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7596498</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35708.3817162</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35385.1141498</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7088625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.8079385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35451.2218568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6390417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.2271556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35502.1068559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6570227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.6954656</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35516.1739231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6744575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35706.4682133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35544.8457630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5868586</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35707.6298375</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35570.8167942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6741060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35707.9738823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35609.5789544</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6361338</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.3255244</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35648.6655738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5662332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8014678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35674.9828658</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5687422</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.4579990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35692.2871035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5823323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7383979</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.8317109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5757994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8804291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35703.6576212</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5830123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0828174</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.1000192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5742173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0107535</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2154362</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5660065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.3451633</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7691895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5594864</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.5148432</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4652550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5743451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.3219612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3937570</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5653386</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.3719964</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.8408959</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5604267</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.3746641</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.2533523</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5632981</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.3408110</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1184065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5568922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2868118</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.2451875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5689275</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1847178</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8157773</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5625771</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1468124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3640150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5600165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1406198</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5393325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5718519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1105566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0346603</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5612605</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0798373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.2953256</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5633240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0662378</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9727019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5669849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0063332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.4662721</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5647793</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0556255</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.3576019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5685034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9363545</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.5708076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5674589</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9199584</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.2427516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5619470</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9612051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.0078562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5735067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9130426</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.0018438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5713204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9124266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.9532295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5669544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8923191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.5486156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5688147</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9017055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.8532187</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5669046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8796687</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.2949048</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5676894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8716678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.0523884</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8432709</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.3219853</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5673086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8497329</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.4132271</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5674582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8155814</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.6627813</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5691747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8264138</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.9146112</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5685044</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8240499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.7194777</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5708552</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8161951</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.6317636</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5694788</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8162966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.6550378</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5681451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8114922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.5300847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5691696</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.8033490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.3311219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5686578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7977250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.1525976</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5687280</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7983400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.1928388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5690052</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7790366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.7199187</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5686715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7797129</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.7132747</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5694132</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7799441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.7049249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5706680</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7788104</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.6939217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5686384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7797233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.7051285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5692983</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7743075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.5768221</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5694798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7753970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.6013234</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5693047</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7711690</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.4972243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5692873</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7683902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.4304234</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5692154</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7670001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.3787874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5693724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7652206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.3346030</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5703154</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7598668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2115890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5694404</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7630226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2843532</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5692716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7628914</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2837094</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5694939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7614080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2430578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7602064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2088818</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696279</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7601224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2140238</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7585716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1714629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5693452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7583586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1625122</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7573773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1408456</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7557916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0982666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695992</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7553439</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0906635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7547000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0772998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695437</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7553870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0882473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7546746</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0698431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7537558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0490230</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7544323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0647665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7532326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0349606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7528614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0245290</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696900</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7522141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0054065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696756</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7524846</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0176207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7515468</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9931601</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5695275</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7518504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9990723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696929</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7515533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9932306</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7513646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9862491</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696666</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7511999</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9834102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7508420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9746670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696583</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7506604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9678068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7504160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9618583</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7501250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9548953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7503913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9606279</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7499289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9503407</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696679</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7499114</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9492138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7498361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9467410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696823</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7497051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9448133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696712</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7495474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9398074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7495737</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9399879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697101</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7490057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9276445</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7490911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9295091</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7490393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9277688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7489512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9266010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7487809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9209351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696966</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7488317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9225347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7487680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9212215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696754</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7487264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9193314</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7486292</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9172081</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696924</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7484821</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9137369</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7484295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9121119</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696927</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7482848</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9094032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7482726</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9084821</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7483558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9103412</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7481769</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9059440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5697028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7482187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9073303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7481877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.9062592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5696933</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.764551</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.984315262232e0 2.089542414543e0 6.756730026513e-1 -5.241332297388e0 8.041095334598e0 6.576515607325e-1 -4.705606372896e0 -7.472163262453e-1 -3.436581910818e0 1.410203826700e0 -8.869749308868e-1 1.642386623809e0 -3.133869213837e0 2.622328564948e0 8.292161437346e-1 6.926068155857e0 -1.249765769018e0 2.570506446088e-1 -8.480414115197e-2 -8.770654476998e-1 7.142598835574e-1 1.919361938223e0 -4.709197784931e0 2.749324014018e0 -3.697732242036e-1 6.332345006532e0 6.014409291612e-2 -4.536363937082e0 1.357665287145e0 1.589911301425e0 2.329093500963e0 4.529885411825e0 1.388946717533e0 2.656995667898e0 -7.239358517967e0 -3.098584305719e0 5.651219338473e0 3.131228562306e0 1.573881884064e-1 -1.572943065993e0 6.098366000713e0 5.082400586884e-1 -3.749753664985e0 2.368266526144e0 -2.722366823918e0 2.807259999811e0 -6.554313766181e-1 2.010236761118e0 -2.681103163494e0 2.635370097043e0 8.388114632291e-1 7.164575717952e0 -5.518066937741e-1 
1.133884532153e0 -7.396777154050e-2 1.487486555326e-1 1.325779449044e0 2.538053277160e-1 -4.834779174185e0 2.106238705348e0 -4.442299941727e0 3.307672447085e0 3.736305998737e-1 -4.477096250319e0 9.398134802156e-1 1.419208370036e0 3.208495706615e0 2.626629771288e0 1.262722764906e0 5.788412908501e-1 -4.089377274041e0 9.110097370335e-1 4.867387094302e0 4.400573388862e0 4.300964900453e-1 3.664842766544e-1 4.116931178303e0 3.061958138846e-1 -1.236177683565e0 4.917127729656e0 1.663337593982e0 -4.179158600360e-1 -1.754055623475e-1 1.126132664301e0 -7.153801559473e0 4.320042730822e-1 -2.932248783777e0 6.174601266394e0 -1.096377801960e0 -1.767345636271e0 -3.271297486811e0 2.174429949603e0 2.112887692890e0 -3.922365400738e-1 -3.982933222425e0 1.002103742563e0 4.328308178668e0 9.270544023051e0 5.431529790982e-3 -2.653714232613e0 4.463732672607e0 1.604583903992e0 3.586710165595e0 5.802423455479e0 1.896487487630e0 8.070716680779e-2 -6.814559177660e0 -2.226290716476e0 -3.394847857229e0 -3.196388520142e0 1.764456181095e-1 
6.083968617818e-1 -2.684038862303e0 9.129265962398e-3 -6.446904579637e0 -5.341577263578e-1 7.360048502328e-1 -4.405757179008e-1 6.428403695411e0 5.505578928147e-2 1.209811525568e0 -6.035968835886e0 2.852884310182e-1 -6.161546244085e0 -2.070292159577e0 -1.595250234455e-1 6.438391016239e0 2.669224217459e0 3.477580323772e-1 4.370470925441e0 3.149576793074e0 2.758215713981e0 1.900702972822e0 8.961599421121e-2 1.596394974281e0 6.122958441026e0 5.888218304113e0 6.379068459681e-1 -2.781894337702e-1 2.416840974367e0 3.078882306503e-1 -3.445109973073e0 2.531185027419e0 2.580441597898e0 -3.896838945540e0 -3.692784369952e0 6.563284965400e-1 1.219583862031e0 -2.196736753518e0 1.849117381164e-1 -6.436840984450e0 -1.338181706416e0 8.884917402923e-1 1.344278419448e-1 5.407930322104e0 -7.878227457694e-2 2.317055022638e0 -5.672429400213e0 1.127319750288e-1 -6.996095418124e0 -2.729284155090e0 -9.350672301792e-2 5.493034512647e0 3.075954492315e0 -1.788262377393e-1 5.307807629141e0 3.737836454342e0 2.810362841950e0 
1.706656097789e0 -2.893383972340e0 1.276421091760e0 6.669040661059e0 3.813562870385e0 4.197945873877e-1 -2.694091414058e0 2.421267015697e0 4.182545995430e-1 -3.111991923478e0 3.640060004927e0 2.270579660229e0 -4.334291609810e0 -2.058096489427e0 1.841257880505e0 1.495856230334e0 -2.574834042528e0 6.722164239463e-1 -5.349301441103e0 -3.588694262984e0 6.899006575027e-1 -1.043906193907e0 6.348533460315e0 5.593987548520e-1 6.486013453233e0 -6.342151922683e0 1.788887183375e-1 -8.969760723132e0 5.347484207667e-1 -1.039353098596e-1 8.322402754068e0 3.473321814911e0 2.336111058748e-1 6.126754797545e0 -7.597064435387e-2 -1.775029561732e0 3.562598018636e0 -3.544770072477e0 1.377281434063e0 3.690462197360e0 5.860074612978e0 7.688714387847e-1 -6.110170213900e0 4.592993119960e0 -2.903452318784e0 -1.001584118654e0 2.685121083825e0 1.159344779446e0 4.060215463878e-1 4.754142110960e0 2.422847231525e0 -1.450031150456e0 -2.201520967034e0 1.592766963982e0 4.406676151076e0 -2.114393145417e0 1.456819290996e0 -4.173809221384e-1 
-1.329238624518e0 7.020256010066e-1 -1.430118954002e0 1.018669088257e-1 -5.203374015729e-1 -5.692655310789e-1 1.901601230680e0 -1.798568440633e0 -3.568295285592e0 -3.914036484372e0 7.727743393472e-1 -4.911739399143e0 1.397837223111e0 6.204757606813e-1 1.885950620449e-1 -3.285058501119e-1 -6.135729911558e-1 6.557191857220e-1 -3.170069242196e0 3.861846106668e0 -4.260383180330e0 -5.170657759048e0 1.458750860693e-2 7.644895521041e0 -6.798324726278e-1 1.730295856669e-1 -2.622559312094e-1 4.956305228290e0 3.381986765133e0 9.925626438686e-1 6.829977705487e-1 -1.483117640039e0 4.783013688415e0 -3.024691361463e0 2.761065092645e0 -2.812534219504e0 -1.163170827154e0 3.596625740171e-1 1.260650568968e0 -2.154402403040e-1 -9.230276834194e-1 5.590309355401e-1 -1.923855040617e0 -1.000022861959e-1 -2.080372301222e0 -2.291394627823e0 1.790981151264e0 -6.161199877086e0 2.811062964509e0 1.176482112274e0 1.705140632082e0 3.727938604438e-1 6.773890147510e-1 -1.872629553548e-1 -3.893449722719e0 3.284548787981e0 2.121578527949e0 
-4.517667409583e0 -3.886272446460e-2 6.230633625502e0 -3.296252486633e0 -3.389891175090e-1 1.261409278906e0 3.393724713006e0 2.024096444450e0 -8.472594113271e-1 2.368220073382e0 -1.302627599440e0 4.533004150924e0 -3.684773910663e0 6.373812326309e-1 -1.878181804562e0 -1.535568710991e0 8.632056710111e-1 -1.813035474556e0 2.138649424813e0 1.670746244299e0 3.596091597283e0 -1.158751077543e0 2.466606017913e0 -2.384518727242e0 -1.516213484801e0 9.895902875428e-1 -5.625798366846e0 3.007227976264e0 9.707348242805e-1 1.783898391884e0 1.599797694310e0 1.428500147483e0 -2.778884308670e-1 -4.467842003491e0 8.923498461795e-1 -1.003246931283e0 -5.066888377200e0 -2.413063885779e-2 5.752313542956e0 -1.478504319570e0 -9.489263953933e-3 4.652864168888e0 -3.739930615831e0 1.200546740902e0 4.314463787919e-1 4.189872596606e0 1.954366456878e-1 4.898329062081e-1 2.603510499805e0 -3.988910001868e-1 4.901600027278e0 2.957573928725e-1 -2.822001779958e0 1.582211566610e0 2.773655236511e0 -3.854000734439e-1 1.490291731776e0 
3.096274787367e0 -7.443506379981e-1 -8.568594812071e-2 1.678816624198e0 -1.336881838274e0 1.726221232676e-1 -3.149476003799e0 -5.893940575932e-1 -5.241726653247e0 3.683903023166e0 2.910383747477e-1 -3.113093250738e0 3.309289831382e0 3.403603835996e-1 7.549384562439e-1 1.201171108565e0 3.231738220893e-1 -3.885720726126e0 -7.318648696126e-1 1.563988993181e0 4.464335806875e0 -3.249918593574e0 7.547979247698e-1 1.044109175009e0 3.452422813121e0 -2.243143856524e-1 -8.157287663038e-1 2.741175369152e0 4.872037009933e-1 2.995350748129e0 1.081423651858e-1 4.487573883062e-1 1.616515161114e0 3.434070755449e0 -2.902464707920e-2 1.731696098021e0 2.631865442724e0 2.127863980265e-1 -5.413208038918e-1 1.629047482453e0 1.020870470021e0 5.184174403149e-1 -2.863560653726e0 -8.571592745367e-1 -5.121652656288e0 3.702729856725e0 7.620140800006e-1 -3.430463812520e0 3.765586897973e0 -7.147798591417e-1 1.681172217717e0 4.521059354202e-1 -6.012484604245e-1 -4.729833360775e0 6.867809348090e-1 4.275824501995e-1 4.763749274698e0 
-2.557227443767e0 1.031939582413e0 1.618207123571e0 3.403099529367e0 -2.069408127937e-1 -4.452724689753e-1 2.752397327351e0 3.639821185765e-1 3.922968757044e0 -1.125952281205e0 1.652070592228e0 1.188576864726e0 3.161839099079e0 -7.401415249713e-1 2.087372924005e0 3.266798058144e0 -1.445381406669e0 4.702156403037e-1 1.380382354476e0 -9.424138327077e-2 3.095633556892e-1 -2.615436568080e0 -3.951196265398e-1 -5.174661357551e0 3.156014104007e0 5.752495302853e-1 -2.834665617016e0 3.240773419524e0 1.332959104999e-1 -1.164884635019e0 4.069906811092e-1 -1.283743266732e-1 -4.394276410121e0 -9.176391301782e-1 1.640580693973e0 -8.550552238316e-1 -1.110234172535e0 -2.512368080213e0 1.473717983133e0 -2.037063076946e0 -6.458676625608e-1 3.499131777837e-1 -4.147458271989e0 1.092028511179e0 -1.377102071103e0 -1.106887193418e0 -2.872245151195e-1 -9.283477776766e-1 -3.475255889682e0 1.173841418567e0 -3.641332867948e0 -4.250574397409e0 1.264992436490e0 1.876261768999e0 -1.253206349245e-2 -4.237593610910e-1 2.710814649765e-1 
6.061260505982e0 7.173314130457e-1 3.330810870417e0 -7.623952718715e-1 -6.885745168727e-1 2.975097253818e0 -3.432566885316e0 8.532831464044e-1 -4.461634893288e-1 -4.095924586953e-1 -5.553521294272e-1 3.389719601212e-1 -3.432589879122e0 -4.930969308717e-1 -2.905700805809e0 7.362340280283e-1 -2.235091475080e0 1.324496742689e0 -4.248067555773e-1 -3.039745666884e0 7.578249187795e-1 -7.505970445467e0 2.024848256833e0 -2.335144261969e0 -1.763215228221e0 -4.365489063143e-1 1.392489972839e-1 -3.786086471940e0 8.931756576110e-1 -4.404539756423e0 -3.835318728589e0 1.044331664425e0 2.407950244425e0 -4.841475976565e-1 -4.155519079127e-1 3.982791740984e-2 5.963403800827e0 6.793198621265e-1 3.153361246208e0 3.009846080484e-1 -2.547498473889e0 4.129799416060e0 -3.695641104432e0 1.096709311135e0 -9.920842880767e-2 -9.713350069376e-1 -6.068960143001e-1 1.239218499906e0 -3.006041196393e0 -4.207320407312e-1 -3.473971448546e0 -7.862293811766e-1 -4.476460076192e-1 -1.929614781534e0 -1.251998176850e0 -1.949238648095e0 
-2.642676991684e-1 -5.588080989613e0 1.528285499219e0 -2.329036841728e-1 -3.932841885673e-1 -6.550468284540e-1 -5.221208804697e-1 -4.362636741625e0 1.080821931532e0 -2.325046873089e0 -3.570490514753e0 7.077093885303e-1 2.529086048676e0 1.363915205910e0 -3.244192396986e-1 1.121796141300e0 7.982474644107e0 9.447208967567e-1 2.010887474219e0 -9.353501048222e-1 4.859525551812e-1 2.475116528563e0 -2.775665436278e0 -1.160018300086e-1 -1.117898621153e0 -4.077332914047e-1 -1.866579811984e-1 2.193121028066e-1 -5.097245284212e0 -3.380238323002e-1 2.149841693925e0 -6.677432705985e-1 2.586754915243e0 1.130606926219e0 1.712782902164e0 1.086816001679e0 -1.549795584054e0 1.282901575189e0 8.704272129061e-1 -2.836224633927e0 6.415154543457e-1 -2.947228032915e-1 1.737749008392e0 8.245974303184e-1 -8.559362537356e-1 -9.526462418572e-1 -9.362529777969e-1 -8.317758065032e-1 6.354410560557e0 -1.766525215534e-1 -6.449961841216e0 -2.656564338927e0 -3.276833858119e0 -7.708036961691e0 -8.137517647747e0 3.293724122571e-1 
-6.729888739754e0 -2.710997971697e-1 2.385106256560e0 -8.590311670868e0 -2.726314247189e0 2.443519859997e0 -8.493328580204e0 -3.479364130568e0 -6.119799559281e0 -2.985854712858e0 -3.130559054464e0 -4.423255516765e0 -8.842629420590e-1 -4.788947248666e0 -6.350119239801e0 -2.024615122046e0 1.182648254721e0 -3.613198618497e0 -7.440643002999e0 -4.817155839457e0 -6.454113809441e-1 -6.217160708512e0 -3.767254323596e0 -8.188797887036e-1 -7.157391426351e0 -2.499480022099e0 -8.222480288340e0 -3.024757192817e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.679886009550e-1 -1.122818849431e-2 -3.916303260665e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.270544023051e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.045473441713e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.270544023051e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028783205289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.119576431079e-1 5.451449275715e-1 3.964610794780e-1 6.683004689390e-1 4.549875183905e-1 5.730363580795e-1 2.626204016534e-1 5.208181067587e-1 5.714157208200e-2 4.762525907635e-2 2.706329262648e-3 3.407815784361e-2 5.390538304620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983033354718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795826014617e-1 5.121128093513e-1 4.641256099047e-1 7.485440283432e-1 4.463152410685e-1 4.355444159973e-1 1.978243704856e-1 5.288612162224e-1 4.306067565184e-2 2.720026769502e-2 3.215399363249e-3 4.228046812013e-2 5.436625105336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020552008961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.814384201257e-1 5.055335837488e-1 4.355365439498e-1 8.230853438767e-1 5.228901106525e-1 4.257154376761e-1 1.497595918477e-1 3.430952723139e-1 5.577780158809e-2 5.588407348179e-2 2.771297539734e-2 3.873816194044e-2 5.538469236174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013639649031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720771189235e-1 5.249352176679e-1 4.007033037404e-1 7.347400237950e-1 4.318611544056e-1 5.343755216440e-1 2.119549688127e-1 5.117642842039e-1 5.704464899870e-2 3.978909550497e-2 4.561807340845e-3 3.582238470816e-2 5.401011928563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955664889513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.664776214519e-1 5.147968128668e-1 4.762874399603e-1 7.522390687962e-1 5.121544068475e-1 4.526134190303e-1 1.259097977294e-1 3.741683068159e-1 5.209736476156e-2 4.785523682626e-2 1.009596693560e-2 2.432421954347e-2 4.664522794811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931569188939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.792691029666e-1 5.295267254042e-1 5.233019380901e-1 7.199064891244e-1 4.913633976160e-1 3.951454653028e-1 1.177182329061e-1 3.897384420250e-1 5.185299738979e-2 2.921721126388e-2 1.855311041988e-2 3.863723143651e-2 4.733884499419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950484898829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.279177937874e-1 5.682139597034e-1 3.833848093971e-1 6.296665283587e-1 4.243486523332e-1 5.055854050846e-1 1.998786869262e-1 5.427834254337e-1 7.617029831095e-2 5.239537204667e-2 2.432773258178e-2 5.680835048384e-2 5.900388438116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934261501152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843993643503e-1 5.437065706611e-1 3.580014124037e-1 7.140767370040e-1 4.571431098978e-1 5.686715687174e-1 1.698648867434e-1 4.470977262238e-1 5.104138450977e-2 5.215600358618e-2 8.824893133528e-3 2.617788490151e-2 5.309995901979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009993045299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.162241890669e-1 5.412983178073e-1 4.068443513916e-1 6.913957163153e-1 4.058950132472e-1 5.720931941305e-1 2.463373388488e-1 5.437324171853e-1 5.348024148545e-2 4.531307492445e-2 2.484003456506e-3 3.844412292179e-2 4.645106451757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970119151556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755912480028e-1 5.278105284894e-1 4.348364929968e-1 7.644881446467e-1 4.377545605574e-1 4.647696371268e-1 1.837271705352e-1 5.013090301561e-1 5.014594883341e-2 3.403291200542e-2 5.834711260833e-3 3.888370827548e-2 5.093505866975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992134996157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.459013895688e-1 5.042835800499e-1 4.146197737268e-1 7.843260823388e-1 5.266556452106e-1 4.945701409044e-1 1.334081883741e-1 3.870051046485e-1 6.994726109868e-2 3.927618984041e-2 8.188522282924e-3 3.774778433299e-2 4.620533378048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004432213135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.231064933000e-1 5.362410491285e-1 4.519965905496e-1 7.629440658106e-1 4.509926036838e-1 5.176644286554e-1 1.768892860695e-1 3.227034460420e-1 6.967730909024e-2 4.408243196974e-2 3.636238501322e-2 5.627725535622e-2 5.549486846655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019128082455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.145568255126e-1 5.436255778390e-1 3.858177895488e-1 6.767336180897e-1 4.346979544106e-1 5.757519061363e-1 2.572208825168e-1 5.366548131552e-1 5.570281405580e-2 4.669568754554e-2 2.440933549594e-3 3.662310745300e-2 5.260617264251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995896401392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.503915404581e-1 5.262466630393e-1 4.592177597927e-1 7.318635703979e-1 4.319296224470e-1 4.612903172370e-1 2.170995612967e-1 5.405172485935e-1 4.554476691959e-2 2.922663685349e-2 4.177582096179e-3 4.470068327209e-2 5.369044898850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974116720986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.525271768045e-1 5.336941679603e-1 4.119493644899e-1 7.782611873414e-1 5.452063187770e-1 4.421381732296e-1 1.507329646638e-1 3.387222932631e-1 5.352720249792e-2 5.991585934629e-2 2.889826545102e-2 2.810104404867e-2 5.044270311274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002470147957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657083623651e-1 5.381307804541e-1 4.047229226121e-1 7.333173627585e-1 4.413151036493e-1 5.297086056228e-1 1.954670015570e-1 4.874795438023e-1 5.800384045593e-2 3.655319293486e-2 7.299311993892e-3 4.782958267403e-2 5.693453707696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963869644429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.645007083470e-1 5.139594236027e-1 4.775949075337e-1 7.632696048258e-1 5.160397959539e-1 4.450233221130e-1 1.242918222443e-1 3.748906938530e-1 5.114220441346e-2 4.892235462977e-2 1.046539049997e-2 2.568281523306e-2 4.808660117961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945259074708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.630048125226e-1 5.267130012252e-1 5.099787132019e-1 7.560774426920e-1 4.892275027880e-1 4.030834925343e-1 1.241582631111e-1 3.868035447029e-1 5.183139539403e-2 2.948020882520e-2 1.620055395671e-2 3.981123586943e-2 4.888890788444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968611776907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567554783745e-1 5.504990217116e-1 3.922138160998e-1 6.741752685164e-1 4.343814195888e-1 5.049340998788e-1 1.868120772833e-1 5.152360153617e-1 7.358284676227e-2 5.109004968042e-2 1.946722733556e-2 5.255752009328e-2 5.690693622088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924950052760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861250305495e-1 5.448331723819e-1 3.586826743691e-1 6.969065457741e-1 4.575672197454e-1 5.719207597952e-1 1.722138265139e-1 4.441176591825e-1 5.095332412784e-2 5.362445375166e-2 8.350364231423e-3 2.930282156455e-2 5.035220077330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007756693831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.184596738794e-1 5.411294321282e-1 4.049495195113e-1 6.866863568156e-1 4.114898347302e-1 5.644021744204e-1 2.445042498676e-1 5.504440377746e-1 5.338141315958e-2 4.068312846541e-2 2.434964551702e-3 4.196665391027e-2 4.722525461710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961393898544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990894345469e-1 5.263836601258e-1 4.644167711963e-1 7.610059811160e-1 4.273516045273e-1 4.397476694516e-1 1.609314799118e-1 5.026524753029e-1 4.962115681173e-2 3.273989215122e-2 7.153428363904e-3 3.942971078281e-2 5.087063425534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014586702415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.253141992670e-1 5.068112975965e-1 4.348097336233e-1 7.949260375783e-1 4.821917068311e-1 4.758038938081e-1 1.422031238052e-1 4.426799564416e-1 6.965610208977e-2 3.707473706366e-2 9.143267277669e-3 4.276079280696e-2 5.121185422581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968742118789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.272120578721e-1 5.297253502329e-1 4.452709027835e-1 7.501625010241e-1 4.749490333190e-1 4.889977591604e-1 1.344785480101e-1 4.023950771884e-1 6.287097862200e-2 3.185157481772e-2 1.362225958050e-2 5.542224963811e-2 5.178382654001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991462448412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.279543366574e-1 5.388283289984e-1 3.821151588995e-1 6.907462553724e-1 4.616564566611e-1 5.701366037530e-1 2.354931439586e-1 4.965638328742e-1 5.548824511510e-2 4.646844979415e-2 3.640300049376e-3 3.507880779908e-2 4.729252847946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035396348639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.267746725450e-1 5.331421186757e-1 4.437764361466e-1 7.270913601990e-1 4.092393258495e-1 5.107325402373e-1 2.508613921028e-1 5.544774417851e-1 4.819221766357e-2 3.215999191951e-2 3.756720498007e-3 4.208827704271e-2 5.310385397451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951032873240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.422561993864e-1 5.441014752171e-1 4.270727612390e-1 7.242945820093e-1 5.633054994530e-1 4.706940149514e-1 1.404629793112e-1 3.421980926459e-1 5.370729082526e-2 5.774535622946e-2 1.980305544496e-2 1.895327413833e-2 4.643829238909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992817037533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717061123520e-1 5.464237381529e-1 4.076650969304e-1 6.863395009282e-1 4.448109694194e-1 5.184831517434e-1 1.842757476082e-1 4.675038637557e-1 7.023430845004e-2 3.890533439000e-2 2.241262067495e-2 7.157243460185e-2 6.248415852565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933094992493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.663864256284e-1 5.310505465439e-1 4.357060135851e-1 7.743404651879e-1 4.900737740002e-1 4.132201450458e-1 1.468449454426e-1 3.700853976060e-1 5.220844922497e-2 5.036013142001e-2 1.992026885307e-2 3.063333615525e-2 5.226509379936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970844921901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.308005174104e-1 5.439301539057e-1 5.077275913599e-1 7.588896084299e-1 4.725869201212e-1 4.582547202759e-1 1.519369923001e-1 3.266467915335e-1 5.311749362944e-2 3.866447030594e-2 2.880826686349e-2 4.860407815122e-2 5.087731761422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991303348146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478299222114e-1 5.506134044816e-1 4.055854289984e-1 7.226082252459e-1 4.164405072143e-1 4.983072301531e-1 2.024473484732e-1 5.270425781266e-1 6.819461056590e-2 5.066012077120e-2 9.955310882325e-3 3.724695250324e-2 5.437170851867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989756425998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992381916416e-1 5.145679814386e-1 4.011266179847e-1 7.817524279630e-1 4.572215001392e-1 5.310492512870e-1 1.666291069362e-1 4.557502693011e-1 4.563105530217e-2 4.139419478548e-2 3.989103239424e-3 3.759549169986e-2 5.381123427942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989404618741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.148580348103e-1 5.382486440857e-1 4.040924219958e-1 6.838160605805e-1 3.904499847541e-1 5.813128223040e-1 2.561930123997e-1 5.327923121047e-1 5.562840965708e-2 4.807449275243e-2 3.141631942599e-3 3.458938495220e-2 4.620740640173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987276422867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.215246105516e-1 5.490559172655e-1 4.170694817032e-1 7.059787719419e-1 4.349098899195e-1 4.980900181780e-1 2.301930958921e-1 5.380204865930e-1 5.151733876148e-2 3.883703328284e-2 5.630904824619e-3 4.270190012868e-2 5.374697382498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009512372866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.704601206833e-1 4.819681661347e-1 4.197499938476e-1 8.548189708258e-1 5.446560714201e-1 4.673678044404e-1 1.249175955137e-1 3.711738098981e-1 6.284836884805e-2 3.733770555955e-2 5.623795703460e-3 3.019136552302e-2 3.839860446837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045880524113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.864494913292e-1 5.037399153880e-1 4.638343214389e-1 7.938558396647e-1 4.765364034331e-1 4.945543748716e-1 1.557638613307e-1 3.022343197525e-1 6.866491713051e-2 5.060991297865e-2 3.811754822003e-2 5.414562079306e-2 5.737399778203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996825909447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999093596360e-1 5.054815044859e-1 4.203617721892e-1 8.094837345301e-1 4.231728029457e-1 4.910211503301e-1 1.687397673922e-1 5.087616512240e-1 4.385035590609e-2 3.589967961358e-2 3.129700421018e-3 3.629733858495e-2 5.071709218872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006058832194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985071905043e-1 5.091002253031e-1 4.578644523040e-1 7.677190365929e-1 4.080719141083e-1 5.091285808866e-1 1.734283649561e-1 5.033310655624e-1 4.766621431768e-2 3.805685397789e-2 3.265107272713e-3 3.887135298520e-2 5.104847342296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004233774353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.161897102464e-1 5.416473621893e-1 4.066290939035e-1 6.794219486390e-1 4.018387883280e-1 5.667234827463e-1 2.448900702157e-1 5.571293276027e-1 5.254121396790e-2 4.325546920754e-2 2.876548839727e-3 4.382631352541e-2 4.726444494127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054592137815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.065891205572e-1 5.395139959546e-1 4.386879953157e-1 6.926218104416e-1 4.113075997158e-1 5.385280480947e-1 2.764980310681e-1 5.670888398204e-1 4.793251950266e-2 3.771410753273e-2 2.908680747341e-3 4.427758199962e-2 5.092380706456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.068153054572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.136695198396e-1 5.346083883455e-1 4.249770506260e-1 7.089284795317e-1 4.163757070428e-1 5.372157749941e-1 2.762027180511e-1 5.713744953644e-1 4.704704564504e-2 3.725862936631e-2 2.516049466411e-3 4.463209808507e-2 5.334709821401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998007551132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.115140932819e-1 5.433386048727e-1 4.016928327592e-1 6.764784670782e-1 3.867845500521e-1 5.665720898729e-1 2.476874281152e-1 5.737849059276e-1 4.913673416312e-2 4.501504187132e-2 7.947223412530e-4 4.728955211302e-2 4.791852868389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026237850894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.101423541985e-1 5.416477620009e-1 4.113481614566e-1 6.798885828446e-1 4.034688655372e-1 5.629675010780e-1 2.651304032592e-1 5.641283405960e-1 5.236594284598e-2 4.296156335884e-2 2.161711888014e-3 4.407831457072e-2 4.594834725945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953838856715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090168264336e-1 5.288534925501e-1 4.524776235014e-1 7.692190858670e-1 4.179659123273e-1 4.186989040522e-1 1.590851833913e-1 5.200578009656e-1 4.756076483837e-2 2.797151240429e-2 7.624084007810e-3 4.089940142876e-2 5.440826494782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989853435986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.375458460422e-1 5.467044341722e-1 4.213254715162e-1 7.133193601915e-1 3.893717485276e-1 5.216487783291e-1 2.179338727483e-1 5.535222258523e-1 4.752884035336e-2 3.385081778324e-2 6.283491755451e-3 4.344894470879e-2 5.736960400617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025902776814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.104839499494e-1 5.416413234610e-1 4.534341463056e-1 7.042821214295e-1 4.129500029988e-1 5.214140156231e-1 2.418493271032e-1 5.519290146948e-1 5.037021807269e-2 3.214401974379e-2 4.485278163402e-3 4.988349557913e-2 5.103586368929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944245295599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981103670300e-1 5.359542747237e-1 4.473274007070e-1 7.115542988824e-1 4.214483747776e-1 4.916365199465e-1 1.542428549936e-1 4.820225123270e-1 5.254642514817e-2 5.283383590920e-2 8.694989604579e-3 3.042520246169e-2 5.744823908771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984356744770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104003253832e-1 5.259268191680e-1 4.799458596139e-1 8.044678716713e-1 4.327412104791e-1 4.014745961821e-1 1.559027467018e-1 4.919030346419e-1 4.830802048017e-2 2.650114683112e-2 9.146055393126e-3 4.143407884242e-2 5.620497938185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992844204067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125391205283e-1 5.024500389059e-1 4.263308947540e-1 8.149593448715e-1 4.258806275971e-1 4.779570765007e-1 1.612562999925e-1 5.030447205065e-1 4.387803385740e-2 3.510664707285e-2 3.470531570270e-3 3.590116112265e-2 5.006970678761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986174706134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963903916699e-1 5.105974320062e-1 4.381331254007e-1 7.723188398144e-1 4.057039080699e-1 5.132795324805e-1 1.705581834532e-1 5.026801756030e-1 4.727891934017e-2 3.868570283742e-2 3.687597742786e-3 3.694485731521e-2 4.991604040100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028078489766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.142380189756e-1 5.414860538619e-1 4.368926002716e-1 6.837872476085e-1 4.144516106724e-1 5.484293546284e-1 2.426272270371e-1 5.532075624164e-1 5.190637190927e-2 4.201742599753e-2 2.727064649115e-3 5.022284674836e-2 4.608510498972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.072169724849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.093213936789e-1 5.316104818200e-1 4.450659724458e-1 7.303881491652e-1 4.087222304187e-1 5.248361567301e-1 2.870117804975e-1 5.569962632430e-1 4.628146151895e-2 3.524202209519e-2 3.274650168116e-3 4.331221981155e-2 5.010694325633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062630252635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077487392523e-1 5.357885420545e-1 4.227222717658e-1 7.152583910014e-1 4.091060996999e-1 5.445608469394e-1 2.802684300174e-1 5.670882462638e-1 4.756135491012e-2 3.573039858441e-2 1.918154102554e-3 4.291068436572e-2 5.196809367741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995091342936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033860751256e-1 5.470039032825e-1 3.988740402459e-1 6.604432253269e-1 3.867386737535e-1 5.701194277062e-1 2.544591830201e-1 5.785032918632e-1 4.986202881540e-2 4.737098674188e-2 9.253552264223e-4 4.994973144015e-2 4.745542038796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029543523009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042312471451e-1 5.448234779775e-1 4.135554215403e-1 6.714302833016e-1 4.088630285869e-1 5.592944133957e-1 2.711376106535e-1 5.620286130640e-1 5.199900760228e-2 4.312200837423e-2 2.508042458655e-3 5.035983694388e-2 4.619053196550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952709936681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.222457042987e-1 5.262459334452e-1 4.572430419293e-1 7.904406806452e-1 4.425712745411e-1 3.911689474350e-1 1.551714755209e-1 4.866649324720e-1 4.602051112196e-2 2.781121132801e-2 9.895682901751e-3 4.110913499975e-2 5.612140604233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958388983186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747976007726e-1 5.421366881061e-1 4.287559889451e-1 7.276735400441e-1 4.081531627907e-1 4.741485940620e-1 1.792454126814e-1 5.342538356903e-1 5.058362638171e-2 3.441289193217e-2 6.531847458926e-3 4.261179498769e-2 5.508399933308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023526536632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.145781886169e-1 5.431131751732e-1 4.600519015373e-1 7.037141444630e-1 4.043970697657e-1 5.176794388926e-1 2.343187426643e-1 5.591711557590e-1 5.078614037815e-2 3.262983166681e-2 3.676478870519e-3 4.954520590190e-2 4.986506294278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952644048820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942839474339e-1 5.339799267830e-1 4.452730960543e-1 7.225619594594e-1 4.233499464300e-1 4.980512539781e-1 1.576851707839e-1 4.826169399005e-1 5.099898151491e-2 4.920153991283e-2 6.498115592714e-3 3.444343255439e-2 5.369973842183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985889285694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859489225233e-1 5.279154052425e-1 4.442699283536e-1 7.872946534220e-1 4.053589740895e-1 4.360442887410e-1 1.774310677648e-1 5.376935647345e-1 5.088444389512e-2 2.931480149052e-2 5.790531644584e-3 4.319066462627e-2 5.475203916579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931252765063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028476066467e-1 5.379270189946e-1 4.298081632607e-1 7.327320738698e-1 4.075689984371e-1 4.640647003002e-1 1.537591802832e-1 5.189558029308e-1 4.974895689895e-2 3.315353170400e-2 8.293642704525e-3 4.064675073313e-2 5.174633829968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966670310282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933432471885e-1 5.240333793745e-1 4.259423956854e-1 7.495708839388e-1 4.191599993303e-1 5.199791591387e-1 1.641178895527e-1 4.867469802592e-1 4.902488116634e-2 4.727415710910e-2 5.473680323646e-3 2.974961783387e-2 5.225403938089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038941252301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.128204377691e-1 5.400451612686e-1 4.552783429873e-1 7.011277363002e-1 4.007587188509e-1 5.339122609478e-1 2.446100468392e-1 5.641207606175e-1 5.130948609827e-2 3.745025339423e-2 2.406156997712e-3 4.708160031577e-2 4.802028991450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040706092160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059938731842e-1 5.425713985564e-1 4.296793555031e-1 6.725362216994e-1 3.923191578598e-1 5.448793019136e-1 2.775178998682e-1 5.807223053388e-1 4.934836763093e-2 3.939316023382e-2 2.351040732415e-3 4.779450551193e-2 5.559950412692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046898260496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.118637364872e-1 5.363446769548e-1 4.126357314297e-1 6.965782565569e-1 4.243124817094e-1 5.463904565742e-1 2.699702308814e-1 5.613365753227e-1 4.729868010028e-2 4.380143690194e-2 2.289852545989e-3 4.373721230609e-2 5.033893272546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032508456774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015546193558e-1 5.418545303682e-1 4.275949984107e-1 6.722246806415e-1 4.046677259032e-1 5.555297850337e-1 2.773370761210e-1 5.641311083429e-1 4.849990386813e-2 4.304520433864e-2 1.584295689999e-3 4.497897262976e-2 4.950555607083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997409591937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.091235809583e-1 5.446389826312e-1 3.810997654530e-1 6.877521438925e-1 4.454715073148e-1 5.643191185778e-1 2.578476960057e-1 5.194166100139e-1 5.376726624581e-2 4.777208546502e-2 4.019751968047e-3 3.548277009155e-2 4.669831331896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939403412817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.201318186716e-1 5.587900090264e-1 4.881945418162e-1 7.392111809145e-1 4.517587719703e-1 4.658546439731e-1 1.575117787961e-1 3.420912373303e-1 5.449165563126e-2 3.747203507942e-2 2.819126893476e-2 4.663371248787e-2 4.907075818538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978910407815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.272855617504e-1 5.475340724033e-1 3.822684922302e-1 7.214668890039e-1 3.797012610025e-1 5.391411272510e-1 2.307087352715e-1 5.586706059365e-1 4.676678955202e-2 3.077814033400e-2 6.227552760614e-3 4.548538537621e-2 6.287579494332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034032183398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.206433873872e-1 5.401128848764e-1 4.878396157722e-1 7.118159022839e-1 4.178060260201e-1 4.740537119226e-1 2.460292476281e-1 5.403133983357e-1 4.926113822095e-2 3.242538680003e-2 6.644076170391e-3 5.143210327896e-2 5.565530470175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.898910122650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710663781374e-1 5.811483942080e-1 3.752034755676e-1 7.083812969070e-1 4.335311040559e-1 4.455985133861e-1 1.919402086426e-1 4.499827201188e-1 6.486136908662e-2 6.598050598998e-2 2.354021996357e-2 3.437950013459e-2 5.329643645220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981896935897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.572712973826e-1 5.438120213443e-1 4.383346955322e-1 7.390865398816e-1 4.057579182335e-1 4.905986754543e-1 2.000718860483e-1 5.208395295734e-1 5.307160507389e-2 3.349679638163e-2 7.155350363148e-3 4.038231467593e-2 5.201830595233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946413259099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921205754654e-1 5.392430381285e-1 3.878633361934e-1 7.430577995476e-1 4.894466164791e-1 5.355513884213e-1 1.728794522931e-1 4.038437156471e-1 5.403438435890e-2 4.837598689523e-2 9.598481871740e-3 2.379343641552e-2 4.660504738275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994771378118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.217841584157e-1 5.124433376581e-1 4.385946427051e-1 7.673368703262e-1 4.736203407245e-1 4.888983193903e-1 1.355566670210e-1 4.654968928070e-1 5.729941508905e-2 3.407712180797e-2 5.752247346888e-3 4.303556049907e-2 5.087580432734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971966519828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.107132573176e-1 5.140767276505e-1 4.438874724136e-1 7.894437102255e-1 4.282219948612e-1 4.594532352811e-1 1.601348913776e-1 4.974178191394e-1 4.992486538539e-2 3.036746044847e-2 4.729864212348e-3 3.482176167991e-2 4.877345983497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936664588514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981886976410e-1 5.417216935498e-1 4.427699569647e-1 6.945553614767e-1 4.345715298817e-1 5.020528125230e-1 1.562106727489e-1 4.710842015899e-1 5.152536263639e-2 5.141442887923e-2 7.984287825763e-3 3.149762993457e-2 5.308795286182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999407983577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.327468153910e-1 5.157111259109e-1 4.592125799729e-1 7.118006857264e-1 4.439325391604e-1 4.776299118355e-1 1.698727899791e-1 4.447146453566e-1 8.081508308726e-2 3.635922852193e-2 1.847340054378e-2 5.087733130121e-2 5.726184678985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014233166198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.441559849328e-1 5.260085236367e-1 4.432402886405e-1 7.280386910367e-1 4.855276966419e-1 4.186266513884e-1 1.740388185991e-1 4.396387301145e-1 6.855549685841e-2 4.390251676127e-2 3.306983148079e-2 5.068394635569e-2 5.874598975165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919564228662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978833335377e-1 5.629319883429e-1 4.615641214118e-1 7.081238027379e-1 4.400038944323e-1 3.614062285930e-1 1.694258841971e-1 4.997215015754e-1 5.183216859760e-2 3.428945186739e-2 1.984426287979e-2 5.551075205554e-2 5.702683843316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047119767460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.179432417112e-1 5.417833514179e-1 4.915602727822e-1 7.246364483946e-1 4.351514659159e-1 4.909869384516e-1 2.488904467277e-1 5.164381967793e-1 5.101727409803e-2 3.501590628582e-2 7.819150546540e-3 4.113675431300e-2 4.474032003625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986196058220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.266626274356e-1 5.278911421199e-1 4.346867553980e-1 6.860872387504e-1 4.545176953780e-1 4.995448737438e-1 1.700552199386e-1 4.427539916938e-1 7.704395221025e-2 3.800834874769e-2 1.956330085689e-2 5.178739961918e-2 5.759351232793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951179417103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790835225688e-1 5.475426843424e-1 3.789464923180e-1 7.325372615172e-1 5.176437292845e-1 5.441906956832e-1 1.799962660992e-1 3.729881851184e-1 5.516805374540e-2 6.256043075121e-2 1.330811847650e-2 2.033701946512e-2 4.687695773327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050887622697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.107547527658e-1 5.335043763321e-1 4.285072101683e-1 7.092127452402e-1 4.150666814915e-1 5.392495864721e-1 2.820503281252e-1 5.500287529261e-1 4.568321735784e-2 3.970307873548e-2 2.532946110016e-3 4.527542872470e-2 4.931851824787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034591618130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991338340673e-1 5.468399668166e-1 4.153192288619e-1 6.735931031176e-1 4.188118142650e-1 5.568214891003e-1 2.717483448835e-1 5.591587719412e-1 5.165677782699e-2 4.507861517072e-2 2.447462200370e-3 4.714466454346e-2 4.683754533484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931510855034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891073039916e-1 5.559192442742e-1 3.872751760887e-1 7.114623457484e-1 5.217502345320e-1 5.240418979877e-1 1.771456472234e-1 3.590399948894e-1 5.567371213552e-2 6.648146222606e-2 1.675758996160e-2 1.961584237342e-2 4.724040360158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027223787055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.463737894182e-1 5.144971431398e-1 4.564885388883e-1 7.292053656617e-1 4.744027917554e-1 4.690272191358e-1 1.738695940585e-1 4.105333103815e-1 7.587366199302e-2 3.746515752993e-2 2.870813534220e-2 5.386371164379e-2 5.691536810681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957686579740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.257215305473e-1 5.212951661684e-1 4.675267459469e-1 8.044133083829e-1 4.451455993732e-1 3.768050942034e-1 1.531094965635e-1 4.868086626589e-1 4.591694789080e-2 2.628693628319e-2 9.549437632847e-3 4.068610082934e-2 5.442155325886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964375486892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110764064410e-1 5.254784940691e-1 4.507963500443e-1 7.286042952941e-1 4.460797976971e-1 5.012127198379e-1 1.469710115374e-1 4.673110908649e-1 5.013888698805e-2 4.668025928945e-2 5.613865434052e-3 3.377541425867e-2 5.063689513621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010485510386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.489767539060e-1 5.150049484014e-1 4.557263812933e-1 7.324766198321e-1 4.696290857275e-1 4.697047409535e-1 1.619152090408e-1 4.103644835220e-1 7.504745255089e-2 3.661305175328e-2 2.481768884733e-2 5.250458466930e-2 5.770450988833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974981205275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153724344339e-1 5.330876563605e-1 4.246583432487e-1 7.126119253248e-1 4.491245561520e-1 5.205921207360e-1 1.590962318475e-1 4.299381246036e-1 7.217663906311e-2 3.718967947162e-2 1.273217298622e-2 5.077021206745e-2 5.763110897960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988746674742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773112146782e-1 5.255962111801e-1 4.302963576521e-1 7.923860434524e-1 4.069225643981e-1 4.607986214477e-1 1.830635829614e-1 5.342355649203e-1 4.904321348221e-2 3.039760498269e-2 4.637615812323e-3 4.104705063035e-2 5.301102914454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030109367469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.096968639661e-1 5.423458807208e-1 4.623891901066e-1 6.845858775484e-1 4.078425900972e-1 5.261040437519e-1 2.527095590233e-1 5.591452005164e-1 4.991554206134e-2 3.730430795575e-2 3.776663198681e-3 4.823802527014e-2 4.605562325218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978863679759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148347623126e-1 5.321838354404e-1 4.614214732780e-1 7.019093336949e-1 4.292302763404e-1 4.795338361544e-1 1.638547712252e-1 4.613004987295e-1 7.455831023861e-2 3.538563979578e-2 1.356656073662e-2 5.418632804588e-2 5.689805376678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929562687898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746829351715e-1 5.613748233754e-1 3.847137008586e-1 7.002519339903e-1 5.115151095813e-1 5.328567303677e-1 1.803873424799e-1 3.789408983201e-1 5.426696092707e-2 6.400909001742e-2 1.563500004670e-2 2.168796774263e-2 4.924019501987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059552292398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037904432843e-1 5.402679245477e-1 4.397065397852e-1 7.065079559915e-1 4.204397162007e-1 5.268681324966e-1 2.822698821957e-1 5.560529647069e-1 4.655445474070e-2 3.676658624653e-2 3.407645193675e-3 4.602278425735e-2 5.089726275146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007066363723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075760795013e-1 5.451439169327e-1 4.268231657427e-1 6.948171494185e-1 4.014886690100e-1 5.399497036322e-1 2.581451531043e-1 5.416101639789e-1 5.584995155545e-2 4.752374851354e-2 3.360710049688e-3 3.955445946664e-2 4.522349281698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945037128280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793057465481e-1 5.460247994444e-1 3.674299657951e-1 7.254813286754e-1 4.781022350853e-1 5.576661710559e-1 1.769799278535e-1 4.308265842245e-1 5.268655850259e-2 4.742443909823e-2 8.706738307200e-3 2.645351082358e-2 4.794912286670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043664832245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.381021908196e-1 5.134385543158e-1 4.631908638412e-1 7.525328952371e-1 4.602607423168e-1 3.918962609371e-1 1.820120460820e-1 4.754470496590e-1 7.337083653487e-2 4.458752398390e-2 3.454252252733e-2 5.281898758705e-2 6.146435840335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931479760525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.508919627902e-1 5.381545413712e-1 4.748930758866e-1 7.756560600621e-1 4.531229087418e-1 3.039515146993e-1 1.462226121802e-1 4.808653501962e-1 5.012119618518e-2 3.088044199978e-2 2.030730534756e-2 4.986967154322e-2 5.654311952190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942103866087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786437479874e-1 5.491813546631e-1 4.398915085677e-1 7.032821089586e-1 4.338065020535e-1 5.040096380611e-1 1.671257986016e-1 4.679156066059e-1 5.418395292601e-2 5.177639214385e-2 8.259613879081e-3 3.229948921426e-2 5.172815242456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964452252130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611204433867e-1 5.543898957353e-1 4.328852672910e-1 6.853462864813e-1 4.453027213304e-1 4.901605664881e-1 1.695977550165e-1 5.177467043074e-1 5.853854330342e-2 4.507863163577e-2 1.023837960466e-2 4.108992832859e-2 5.295712922119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017719750561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097015195267e-1 5.118804141485e-1 4.276525445494e-1 7.916948828515e-1 4.559510691141e-1 4.937967096146e-1 1.522509336472e-1 4.696560699708e-1 6.262017848227e-2 3.441189725264e-2 7.215151594281e-3 4.523683191697e-2 5.565154789194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974251545613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988838933903e-1 5.246231673519e-1 4.514666523596e-1 7.635824281234e-1 4.092805730542e-1 4.645917443320e-1 1.632239823001e-1 5.190662904743e-1 5.307850098091e-2 3.520155670604e-2 4.322136660433e-3 3.825132404272e-2 4.867929583726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021820223264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.215543986007e-1 5.390866618360e-1 4.594939803099e-1 7.125833432886e-1 4.117294455307e-1 5.142425652493e-1 2.358650359838e-1 5.505558646694e-1 4.895389721445e-2 3.196879338865e-2 3.921440448385e-3 4.394925145590e-2 4.791554528814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006906482132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089505328303e-1 5.113767449593e-1 4.340595918102e-1 7.829483228570e-1 4.639345089368e-1 4.872789932327e-1 1.485745250498e-1 4.922663549626e-1 5.227216539021e-2 3.473144494694e-2 4.485993603070e-3 3.675921702510e-2 4.926808652834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970307629408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026215913963e-1 5.176214390558e-1 4.058474396758e-1 7.596450049964e-1 4.643243636990e-1 5.353754784225e-1 1.653686938413e-1 4.490299058259e-1 4.857920972211e-2 4.150656136813e-2 4.385396468665e-3 2.867928805141e-2 4.732325688477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020624923523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.068852045093e-1 5.445579500075e-1 4.071935290592e-1 6.927994310348e-1 4.109341324785e-1 5.561778658605e-1 2.535960349246e-1 5.655497634420e-1 4.866860035106e-2 3.965849336582e-2 1.553054384027e-3 4.231980263935e-2 5.073106146635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008552040562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.100859879158e-1 5.472855843388e-1 4.053265056432e-1 6.762091163487e-1 4.099636861481e-1 5.663280517503e-1 2.451504931769e-1 5.596853514212e-1 5.154744203488e-2 4.661606545369e-2 1.606314326678e-3 4.089523924220e-2 4.785220276213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034294468540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.326263548566e-1 5.354367964924e-1 4.841483282664e-1 7.253633689877e-1 4.314136474678e-1 4.877846356134e-1 2.329786941405e-1 5.311669491043e-1 4.680727611805e-2 2.869254263490e-2 6.391180975079e-3 4.191759220201e-2 4.956710168126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009605462123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.169432271146e-1 5.414195016450e-1 4.228219778679e-1 6.959219551575e-1 4.029349835745e-1 5.396213928337e-1 2.524834345580e-1 5.564386031380e-1 4.695711107632e-2 3.841477030055e-2 3.193297391558e-3 4.320393156722e-2 4.925127589825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012184294647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.504370163114e-1 5.352405104400e-1 4.079147137795e-1 7.422367404786e-1 4.551772168270e-1 5.434731884955e-1 2.020089105239e-1 4.924503477198e-1 5.003454399507e-2 4.464448922788e-2 6.624511042244e-3 3.370414616063e-2 4.823795964589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.895142883922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.457122569618e-1 5.801021081513e-1 4.153841032646e-1 6.287445033459e-1 4.460315580448e-1 5.089294199579e-1 1.933590202078e-1 4.728595272435e-1 4.929116626671e-2 4.249190711411e-2 2.858329637726e-2 3.404348581001e-2 4.961053117663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945983158085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651496683863e-1 5.462548200097e-1 4.319301605439e-1 6.816592703417e-1 4.137054900902e-1 5.170463473735e-1 1.860930742855e-1 5.130658920415e-1 5.069607643147e-2 4.923760337932e-2 9.488038111092e-3 3.506169759551e-2 4.659501949566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960131313033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577481566622e-1 5.600892863269e-1 4.558812038517e-1 7.002713957543e-1 4.298715604325e-1 4.723211492509e-1 1.724876384320e-1 5.253772275616e-1 4.729649464218e-2 3.402820008199e-2 1.125795774194e-2 4.174623063620e-2 5.175481165915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918581974682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191290999217e-1 5.459343164038e-1 4.572714996296e-1 6.520428459605e-1 4.703162225242e-1 4.833266898855e-1 1.407706202185e-1 4.612118611837e-1 5.028170449711e-2 3.587321003620e-2 2.018864098774e-2 3.566469981862e-2 4.657056361486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972742784222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910684896886e-1 5.406061446798e-1 4.594714859777e-1 7.399105992315e-1 5.059498976623e-1 4.867456657673e-1 1.500248432004e-1 4.247217189772e-1 5.006285271971e-2 4.351611225327e-2 1.199434650313e-2 2.524196440171e-2 4.342866315970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997199527000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.122176386463e-1 5.447093633613e-1 4.092416379069e-1 6.946836051500e-1 4.120739124454e-1 5.472279237433e-1 2.441215127577e-1 5.493508297547e-1 4.812509114498e-2 4.256401181407e-2 3.438870495441e-3 4.189121156103e-2 4.755391821915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975269998223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047133530536e-1 5.164512219698e-1 4.441456790558e-1 7.741570295879e-1 4.459706605693e-1 4.731726247001e-1 1.651936761610e-1 4.819943423429e-1 4.544690912768e-2 3.179711588433e-2 8.006108058137e-3 3.661997562556e-2 4.760130208680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972838163520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.209709750555e-1 5.162847227109e-1 4.503805325729e-1 7.532352113603e-1 4.723713996577e-1 4.813387389402e-1 1.378683773049e-1 4.656539797565e-1 4.718233926845e-2 3.201844830414e-2 1.066779597667e-2 3.821598677394e-2 4.664965583791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994649817299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034341556989e-1 5.117476244896e-1 4.264001596820e-1 7.478891670435e-1 4.483763103773e-1 5.024845808883e-1 1.798263103376e-1 5.009308414507e-1 4.768914767700e-2 3.512036727125e-2 9.104059516966e-3 3.435137920460e-2 4.729571366150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020139332587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.288544473446e-1 5.383691513370e-1 4.620270139898e-1 7.284033702753e-1 4.139479653609e-1 5.082352181078e-1 2.170411846618e-1 5.460575262379e-1 4.915480502366e-2 3.014612462902e-2 4.240312884296e-3 4.313968221853e-2 5.052253051598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019502654600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.204257433069e-1 5.380510881590e-1 4.143687878346e-1 7.294902304687e-1 4.016917082236e-1 5.449481997842e-1 2.410936076462e-1 5.535785443424e-1 4.826190124447e-2 3.587044115209e-2 1.948603133273e-3 4.075644853854e-2 4.901735076567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970055331674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.664858544980e-1 5.286302958460e-1 3.901731268920e-1 7.014926749546e-1 4.305449170410e-1 5.531239119898e-1 2.027560601554e-1 5.150051657360e-1 4.828077408801e-2 4.480121446687e-2 5.654761067686e-3 3.580198625037e-2 4.730458868880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997344940712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830186461701e-1 5.231520390822e-1 4.269436636930e-1 7.446256122302e-1 4.372493852957e-1 5.000529980729e-1 1.825269324552e-1 5.197862057617e-1 4.679298100262e-2 3.630824296993e-2 9.842349395744e-3 3.702040799940e-2 5.002547658300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967635163725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612077140444e-1 5.421847642861e-1 4.379489419878e-1 7.154920270910e-1 4.183361317862e-1 5.202725876412e-1 1.868547477194e-1 5.035021490259e-1 5.029546032170e-2 4.517281302850e-2 9.825522473410e-3 3.022286491515e-2 4.631943940408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959037629265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716436498586e-1 5.406394720793e-1 4.314286211088e-1 6.994120499141e-1 4.123180291206e-1 5.056617860946e-1 1.828464743702e-1 5.323367466010e-1 4.807966902846e-2 3.495048164087e-2 8.641714791812e-3 4.147224734128e-2 4.960668731540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980703668029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972646219519e-1 5.219421643588e-1 4.338317469539e-1 7.453725357035e-1 4.415676712677e-1 4.988665663354e-1 1.695055335758e-1 4.946886540874e-1 4.882897274876e-2 3.086001711880e-2 9.600174174185e-3 4.102103370703e-2 4.735397604576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945079599504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853703811300e-1 5.470017456243e-1 4.302880679721e-1 6.933557467996e-1 4.874003432839e-1 5.056663938324e-1 1.565050623458e-1 4.599569206740e-1 4.823587054712e-2 4.320921665894e-2 1.230637070791e-2 3.018233943409e-2 4.560114049399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006238602238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.163836703965e-1 5.411775618695e-1 4.190977576891e-1 6.941550521252e-1 4.080196045842e-1 5.459925038410e-1 2.539553063387e-1 5.440209956370e-1 5.184511419016e-2 4.421622665645e-2 3.386283619370e-3 3.708916928019e-2 4.689935601070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921667232824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734397220927e-1 5.604450781816e-1 4.376128974838e-1 6.788118099614e-1 4.367838518606e-1 4.748092377431e-1 1.603279836446e-1 5.164550330213e-1 4.549431306484e-2 3.630148264439e-2 1.322964500523e-2 3.743588138251e-2 5.052029673823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947076044303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955093511026e-1 5.475752254093e-1 4.552573350079e-1 6.985167455977e-1 4.530699303845e-1 4.761016495032e-1 1.460035970271e-1 4.862174791304e-1 4.756610252001e-2 3.471221245352e-2 1.850650633867e-2 3.994939068514e-2 4.809051914283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982348859249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907990731414e-1 5.272578374700e-1 4.313771276367e-1 7.378541023859e-1 4.487758065225e-1 4.952648463540e-1 1.770537768880e-1 4.967086217938e-1 4.703670631504e-2 3.717754053459e-2 1.207220485163e-2 3.157306411670e-2 4.939815123862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050068636159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.301908240799e-1 5.381667086867e-1 5.066439018657e-1 7.317585738944e-1 4.410835929696e-1 4.738425352674e-1 2.284803613350e-1 5.221399306938e-1 4.985305473893e-2 3.082222853973e-2 7.646603769831e-3 3.978760937041e-2 4.965271094731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014576753156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.202467256533e-1 5.394022819773e-1 4.118339133506e-1 7.216690952509e-1 4.100780236982e-1 5.459892158026e-1 2.416082717100e-1 5.458920780431e-1 4.811575084158e-2 3.836186852208e-2 2.386761193784e-3 4.121040638555e-2 4.778236072716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977381168270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620431316390e-1 5.286028550168e-1 3.910466815289e-1 7.065485496282e-1 4.293217817036e-1 5.526840849485e-1 2.029893376789e-1 5.185099225562e-1 4.854401438699e-2 4.659807645674e-2 5.010679042259e-3 3.834095765535e-2 4.714109602838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003305136691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031939427382e-1 5.079541488002e-1 4.358568354910e-1 7.567568088229e-1 4.437311940286e-1 5.009216410745e-1 1.900754723711e-1 4.927126493486e-1 4.802500861614e-2 3.497344806898e-2 9.037652549828e-3 3.399648615116e-2 4.606984863029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946917832783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684948860068e-1 5.523906564455e-1 4.386628639483e-1 6.924275824806e-1 4.321037260322e-1 5.131468018286e-1 1.682846670977e-1 4.968715200443e-1 5.034150323012e-2 4.518115802175e-2 1.111935484507e-2 3.098316581457e-2 4.690994698775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919386525442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.522023088598e-1 5.703462645111e-1 4.250641399099e-1 6.601677760813e-1 4.253548482531e-1 5.025129502544e-1 1.784025019652e-1 5.142146924527e-1 4.854805572758e-2 3.460780488498e-2 1.379791653702e-2 4.461207760475e-2 4.955518840052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965516950293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950162019549e-1 5.372178209171e-1 4.485214747688e-1 7.421107015996e-1 4.703572405066e-1 4.699959254844e-1 1.407450566437e-1 4.819023354836e-1 4.660711899230e-2 3.171458540295e-2 1.259993224606e-2 4.029163707824e-2 4.843691921432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956491933925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.107648022693e-1 5.292570533966e-1 4.505738055706e-1 7.201324223011e-1 4.838577782571e-1 4.888403001649e-1 1.481743046207e-1 4.523554344783e-1 4.808688462111e-2 4.185997515210e-2 1.056218776080e-2 2.746563995240e-2 4.456134537973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012715713563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.189788537418e-1 5.395650518772e-1 4.106439438061e-1 7.130218103544e-1 4.192721797023e-1 5.474109015031e-1 2.468444523087e-1 5.415857305184e-1 4.864064968289e-2 3.885761754196e-2 3.380677942795e-3 3.700521325748e-2 4.750863132552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956451876325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988796317115e-1 5.294579548845e-1 4.473740435204e-1 7.326853744972e-1 4.428530521384e-1 4.737784410209e-1 1.610717546497e-1 4.960128222748e-1 4.539914405008e-2 3.105405121854e-2 9.685072987877e-3 3.967442457493e-2 4.852610879627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973987364314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.295106465557e-1 5.132461713972e-1 4.633414253849e-1 7.573408149919e-1 4.704262280133e-1 4.652615499308e-1 1.315816955827e-1 4.727084549463e-1 4.586742839302e-2 2.877251064846e-2 8.903652046266e-3 3.897439236266e-2 4.805239406122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991270634501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804892649664e-1 5.199091763052e-1 4.142371780850e-1 7.284404845232e-1 4.376086476847e-1 5.226590607740e-1 1.993228881287e-1 5.120754510490e-1 4.688686433594e-2 3.544444735746e-2 7.831676433989e-3 3.641468766134e-2 4.995080719562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942522805767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675808697878e-1 5.748296330134e-1 4.701044159794e-1 6.732782399116e-1 4.706395710364e-1 4.557481961384e-1 1.571471435627e-1 4.888529562519e-1 4.453966441734e-2 3.562952748874e-2 2.012774368657e-2 3.521685078909e-2 4.882799370409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991817184014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763628421414e-1 5.297971284777e-1 4.552721609949e-1 7.410600494145e-1 4.420042663151e-1 5.034460237583e-1 1.775155298099e-1 4.907038875737e-1 5.025780646479e-2 3.767384324227e-2 8.948669074368e-3 3.273460685898e-2 4.604036988839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980266666128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.466868896505e-1 5.332000211024e-1 4.235075610291e-1 7.167865773065e-1 3.962480310254e-1 5.297375482157e-1 2.145752083852e-1 5.478687954875e-1 4.594896865540e-2 3.280699416942e-2 4.842334987005e-3 3.862716051442e-2 4.943057559937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003262025004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.286357623625e-1 5.373418379955e-1 4.301744009081e-1 7.238150942671e-1 3.934925574985e-1 5.325615144341e-1 2.244301848566e-1 5.566199760532e-1 4.594586250026e-2 3.725523376924e-2 1.684279104714e-3 4.135580260842e-2 4.994951864592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018194549677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.539951446739e-1 5.264160956704e-1 4.672558264436e-1 7.349076173978e-1 4.321455706921e-1 4.927925447321e-1 2.180034118183e-1 5.239556993682e-1 4.532410057649e-2 3.146268774983e-2 5.166847538111e-3 3.821432678401e-2 4.855467623185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993267481876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678502583852e-1 5.220659774080e-1 4.459417146127e-1 7.198210698049e-1 4.289894421818e-1 5.235158821507e-1 2.063831377014e-1 5.048305514670e-1 5.027535245003e-2 3.988995886626e-2 4.447631679856e-3 3.509975182959e-2 4.415675333887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012038358484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282744845629e-1 5.370649115277e-1 4.361840977495e-1 7.266287871044e-1 3.970725070919e-1 5.387164508427e-1 2.191454966027e-1 5.500496424948e-1 5.038109176139e-2 3.961587546805e-2 1.456132677362e-3 4.036768144916e-2 4.708119915157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014241043540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542406579331e-1 5.248812667685e-1 4.568976983332e-1 7.543250116287e-1 4.013916085244e-1 4.927103029807e-1 2.079176401195e-1 5.485890177968e-1 4.626302343773e-2 2.880058741392e-2 3.750033844450e-3 4.125073179726e-2 5.322346296137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977548519296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801902114690e-1 5.352056508968e-1 4.666969171316e-1 7.320126686693e-1 4.455034301798e-1 4.772208105761e-1 1.729989905488e-1 4.915463553869e-1 4.746083621870e-2 3.419636703789e-2 9.922520010558e-3 3.771618734559e-2 4.687757382516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997067333497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.392454730086e-1 5.327074053107e-1 4.154457843819e-1 7.072858004406e-1 4.252227435816e-1 5.427887103252e-1 2.301476613939e-1 5.293037984716e-1 5.039100321688e-2 3.809868560583e-2 4.428228995855e-3 3.532512558039e-2 4.667691318368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990416100499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340705546816e-1 5.371378260959e-1 4.103255135792e-1 7.150551180998e-1 3.991091826709e-1 5.484167223478e-1 2.148939154804e-1 5.492861867468e-1 4.900559625871e-2 4.078714590237e-2 1.599456195908e-3 4.151678483284e-2 4.921209760615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026490621386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.233512079268e-1 5.371455464777e-1 4.228152498542e-1 7.201088143067e-1 3.966684382726e-1 5.477090407088e-1 2.381134285257e-1 5.603158531510e-1 4.937121264396e-2 3.907592083584e-2 1.618239760357e-3 3.959726201836e-2 5.060040690356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925419408750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812919664235e-1 5.637956975890e-1 4.639969665944e-1 6.693293658915e-1 4.604867358714e-1 4.870203378083e-1 1.566536953379e-1 4.604508496307e-1 4.791369253350e-2 3.507002372292e-2 1.820754457534e-2 3.654842606513e-2 4.465410670610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945735765193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978570677015e-1 5.611896466863e-1 5.002543740356e-1 6.918047118238e-1 4.770741282581e-1 4.459813640928e-1 1.338512595101e-1 4.607034284422e-1 4.722550380860e-2 3.503664207790e-2 1.742393390528e-2 3.174737066514e-2 4.558633418624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980076480761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770728966452e-1 5.207167948807e-1 4.631392372889e-1 7.292507294485e-1 4.161473351824e-1 4.666170018677e-1 1.939809344617e-1 5.433157463661e-1 4.168141298667e-2 2.748153526750e-2 5.259701648687e-3 4.391651241845e-2 5.149664229866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012874074464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.231857109384e-1 5.377685922132e-1 4.327540853122e-1 7.282854157475e-1 3.950284379017e-1 5.337835044262e-1 2.279608056570e-1 5.573966238621e-1 4.697509113731e-2 3.758736246302e-2 1.478677786463e-3 4.073339541284e-2 4.993637160616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010074568854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.493913247343e-1 5.289397864990e-1 4.565973802154e-1 7.305782337763e-1 4.274631381551e-1 4.948219705549e-1 2.162866842322e-1 5.366283413843e-1 4.530810353237e-2 2.933421088649e-2 4.068060953179e-3 3.975561827894e-2 5.090171565191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992399743015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.573112813843e-1 5.259756215504e-1 4.326283061866e-1 7.228596297190e-1 4.386731246698e-1 5.296974842829e-1 2.120553718171e-1 5.027165281248e-1 5.121585521951e-2 3.766718511865e-2 3.814724395496e-3 3.322935819932e-2 4.455527234685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005960355219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.284248196674e-1 5.388358878502e-1 4.372467023221e-1 7.167145301622e-1 4.026150383244e-1 5.361341269565e-1 2.187039095456e-1 5.486167260839e-1 4.885723226770e-2 3.854858431111e-2 1.507451256867e-3 4.222414792419e-2 4.753119854679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014163323708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549320867766e-1 5.239530527717e-1 4.566091141668e-1 7.560965956218e-1 3.997504621531e-1 4.937366701930e-1 2.096875437653e-1 5.471881267811e-1 4.664426668800e-2 2.930766755050e-2 3.561410165799e-3 3.943803583251e-2 5.325829124182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932192692591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718917056652e-1 5.720191688439e-1 4.714404710710e-1 6.731383222205e-1 4.703705695908e-1 4.782743312147e-1 1.508796926115e-1 4.587588398294e-1 4.728825296087e-2 3.581471950494e-2 2.029544238266e-2 3.745899927855e-2 4.456217741664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988425462549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612265835937e-1 5.250778511186e-1 4.347632463808e-1 7.175860555416e-1 4.344491970814e-1 5.283259232979e-1 2.077170702214e-1 5.065157365188e-1 5.120394859704e-2 3.801842601725e-2 4.315703701784e-3 3.441817388772e-2 4.480754659059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995117522023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.336085320021e-1 5.379137577118e-1 4.180555574273e-1 7.153701837633e-1 3.989754137394e-1 5.438385143069e-1 2.157120434694e-1 5.519201949201e-1 4.958481451405e-2 3.782202593575e-2 1.479838840596e-3 4.099343628345e-2 4.984320910855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001769145849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.344753556279e-1 5.377148730786e-1 4.275865317097e-1 7.131341965365e-1 4.016233112123e-1 5.409281516269e-1 2.189401557771e-1 5.508264900732e-1 4.912260365574e-2 3.888610618600e-2 1.794545864140e-3 3.865096994718e-2 4.808585455384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986371303410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820734224340e-1 5.261255411059e-1 4.527499982500e-1 7.432716961754e-1 4.436979399455e-1 4.834266451756e-1 1.805389451593e-1 4.984405729513e-1 4.689605871396e-2 3.652714899472e-2 8.229271264282e-3 3.760092194159e-2 4.679314129856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950576598645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839667722625e-1 5.574533136707e-1 4.747555445043e-1 7.050636819804e-1 4.682549944746e-1 4.701438486853e-1 1.481028377269e-1 4.634417432519e-1 4.802024894900e-2 3.777470548020e-2 1.592434714037e-2 3.195976741132e-2 4.571479310784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995331084410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677858295837e-1 5.214858607690e-1 4.493110566090e-1 7.356318401143e-1 4.168073994615e-1 4.951349738866e-1 2.030428688712e-1 5.379820274183e-1 4.453152276834e-2 3.063463856797e-2 5.003175238593e-3 3.828494806565e-2 4.969494305595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010031209313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220467907399e-1 5.408950693692e-1 4.190330320568e-1 7.173195237989e-1 4.074215801392e-1 5.429294650478e-1 2.292080891007e-1 5.517985065564e-1 4.778125509525e-2 3.793762553557e-2 1.874959437166e-3 4.169007870646e-2 5.009523373011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023133618275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.500549828295e-1 5.266989874096e-1 4.618149677995e-1 7.571101890885e-1 4.317604165704e-1 4.933516416407e-1 2.112078597363e-1 5.257742706677e-1 4.593115762472e-2 2.870308054619e-2 4.267657312124e-3 3.699642325048e-2 4.946198379951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995947179145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.359191704871e-1 5.360726085750e-1 4.158670851294e-1 7.005814367230e-1 4.191149566050e-1 5.450492643326e-1 2.277286135573e-1 5.380331928829e-1 4.993641217942e-2 3.848174917366e-2 3.677378825433e-3 3.809965905050e-2 4.738565162400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005178335085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.265537073865e-1 5.383849461578e-1 4.379839066630e-1 7.236965440881e-1 3.932702764313e-1 5.370450561413e-1 2.236190406587e-1 5.474374660417e-1 4.951675733775e-2 3.937606845971e-2 1.905189833374e-3 3.955062671074e-2 4.683874917455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990607446452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787096602914e-1 5.178592831169e-1 4.818622816271e-1 7.707838307502e-1 4.071782288500e-1 4.182476382083e-1 1.886780727710e-1 5.531077734809e-1 4.232911887978e-2 2.582472410482e-2 4.047145784846e-3 4.480882078447e-2 5.717086780205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988060134940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890194242713e-1 5.168416360335e-1 4.279057465550e-1 7.353713338762e-1 4.300449740281e-1 5.061234465586e-1 1.910930374282e-1 5.197619394592e-1 4.652585540760e-2 3.642042827485e-2 5.630603060102e-3 3.515723389159e-2 4.816447609619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983150894475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354775029040e-1 5.385976192482e-1 4.115939398573e-1 7.043634234570e-1 3.970242053759e-1 5.499572593778e-1 2.118991000001e-1 5.543511137666e-1 5.059316544272e-2 3.784939995161e-2 2.038809065930e-3 4.099375017015e-2 4.841160585777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999400052038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.357522745179e-1 5.355762161979e-1 4.004585090721e-1 7.272760364599e-1 3.969976887484e-1 5.548240156673e-1 2.174087383649e-1 5.491921214791e-1 5.055866374239e-2 3.791654689564e-2 1.926095475644e-3 4.005246430857e-2 5.146068110794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033533984204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.273841270104e-1 5.360046731171e-1 4.234211436686e-1 6.988383498189e-1 4.028979463282e-1 5.564168536995e-1 2.451756584440e-1 5.593458676559e-1 5.057873143166e-2 4.077705793445e-2 1.949109638691e-3 4.060866696600e-2 5.013579849059e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.273403640883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.856272363798e0 4.552316858553e-2 1.629039999372e0 1.203396480307e0 1.843486712005e0 -1.137917446944e-1 -6.719415663321e-2 -1.419155315948e-1 1.713582114804e-3 5.827356540067e-3 5.672226665496e-3 4.056690640486e-3 1.316493778267e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.262973121474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.889135580622e0 3.093082428098e-2 1.676374428029e0 1.329197837602e0 1.655776555340e0 -1.252500474843e-1 -8.871979813057e-2 -1.212663342505e-1 1.624445004731e-3 4.599276492537e-3 3.327811238258e-3 5.590867166116e-3 1.651675563992e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.267243428134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.883306650761e0 3.334805320627e-2 1.578521137771e0 1.401176907876e0 1.697595488910e0 -1.165087174641e-1 -1.006555118178e-1 -1.266154177784e-1 1.743691319409e-3 5.018173531523e-3 3.452638587107e-3 5.272145436850e-3 1.588187794958e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227774741507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.794004665013e0 9.256522043186e-2 1.526073741538e0 1.610938062095e0 1.484184741071e0 -8.690721648638e-2 -1.369320477818e-1 -8.154844176227e-2 2.672047812965e-3 8.220601871931e-3 2.572390534968e-3 8.981826044918e-3 2.949151123613e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.250097608901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.816376723969e0 7.639294972424e-2 1.570919883246e0 1.619762805019e0 1.484712305818e0 -1.038261354339e-1 -1.445659253602e-1 -9.360286369330e-2 2.396271701690e-3 8.092696679234e-3 2.644206859315e-3 8.304586592399e-3 2.490103779418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.245376195377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.826625123361e0 7.300129682627e-2 1.420297652071e0 1.656431113722e0 1.589184862062e0 -8.876944860704e-2 -1.488657771550e-1 -1.052980759654e-1 2.503981283424e-3 7.949526175220e-3 1.905103638180e-3 7.883179326202e-3 2.527658638894e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.051703128934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.424363579991e0 2.914382556435e-1 1.182704341084e0 1.708165787610e0 1.301671783145e0 9.164209359711e-2 -9.311181966700e-2 7.382887800575e-2 1.633221187058e-2 1.366360481817e-2 1.125552332482e-2 1.404457255273e-2 1.570431695856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.017414563922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.402909055640e0 3.071187223778e-1 1.318968872528e0 1.762001521665e0 1.033242448028e0 4.873134760833e-2 -9.257642602225e-2 1.611199083556e-1 1.871058465833e-2 1.399518583901e-2 1.243548425605e-2 1.444828563737e-2 1.630957334979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.024937593290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.375285091181e0 3.136553375975e-1 1.173213773333e0 1.690525154705e0 1.264533622791e0 1.220164857465e-1 -8.154093947739e-2 8.986650117690e-2 1.853755515726e-2 1.319037438016e-2 1.285069215892e-2 1.491059268481e-2 1.789335185595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010769793448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.427070903032e0 2.966694012638e-1 1.258916650197e0 1.853045447219e0 9.768353480830e-1 6.877282266479e-2 -1.140807788868e-1 1.663238951202e-1 1.881537988241e-2 1.404972726663e-2 1.248728478042e-2 1.460776657719e-2 1.725594624844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016663767060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.423474525884e0 2.970119715992e-1 1.263953256833e0 1.817903460245e0 1.017600715422e0 6.260734738338e-2 -1.063988205121e-1 1.633520435293e-1 1.959503383091e-2 1.381532654076e-2 1.243970413930e-2 1.440596565844e-2 1.690323650583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.141709195587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.533121003626e0 2.262461295290e-1 1.448943255071e0 1.587090526229e0 1.335053849060e0 1.731002085748e-2 -1.114670491852e-1 4.762166465085e-2 1.197878648458e-2 1.279396018861e-2 9.193260669379e-3 1.234533395215e-2 1.147845445368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.914001270832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153080251108e0 4.249350013649e-1 1.404491152117e0 1.376030831784e0 1.080766247453e0 1.159879543378e-1 3.256107649880e-2 2.525142216527e-1 1.304451337898e-2 1.143026235592e-2 1.881499781783e-2 1.304052236437e-2 1.730423859778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.014640253881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.331616004849e0 3.353070977237e-1 1.439589104983e0 1.462613547276e0 1.197316277463e0 5.724666878297e-2 -3.361700172558e-2 1.557933845733e-1 1.221567789388e-2 1.197678084383e-2 1.450823391148e-2 1.350283714753e-2 1.657164015929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.079585411445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.495073961375e0 2.548436559328e-1 1.351762130114e0 1.847894904670e0 1.069069254284e0 2.521833792035e-2 -1.423256658366e-1 1.108335292301e-1 1.467692317603e-2 1.338432694725e-2 9.545481350405e-3 1.430176278527e-2 1.530680949677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.128368289676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.554317938106e0 2.200304947335e-1 1.335888328264e0 1.852723632029e0 1.198991987311e0 2.386034564281e-2 -1.620056280766e-1 4.418594856954e-2 1.308282451866e-2 1.333835169959e-2 8.074159737567e-3 1.333676362084e-2 1.254314351957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.115828359923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.561896063392e0 2.169580434121e-1 1.292360009260e0 1.932653281031e0 1.132907320973e0 2.975696707965e-2 -1.758181400953e-1 6.120421615260e-2 1.544032900818e-2 1.338255302124e-2 7.907315057642e-3 1.328159002440e-2 1.389881160591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.102473802456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.490211048142e0 2.483251453704e-1 1.383117222339e0 1.596056285887e0 1.298935772198e0 3.443841759398e-2 -9.953561027586e-2 8.677808734433e-2 1.429368445188e-2 1.350552711725e-2 1.065554101125e-2 1.179241722275e-2 1.390026405480e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-8.800869717413e-2" y3="-1.791996104422e-1" z3="-6.747221809568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.145244333869e0" y3="5.089328825897e-1" z3="-7.297789701347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.746040194839e-1" y3="2.023339842096e0" z3="1.421894820213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.809627763177e-1" y3="2.941452793102e0" z3="1.640117700930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.590620139465e0" y3="-1.979845346503e-1" z3="2.276658265355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.074353622408e0" y3="6.346818279334e-1" z3="2.689604464432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.373385633836e0" y3="2.146893818507e0" z3="1.968705603816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488170216534e0" y3="2.978929431285e0" z3="1.514560423314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949067818050e0" y3="-1.700209329976e-1" z3="-2.197233316839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.840351901690e0" y3="5.928924571811e-1" z3="1.595707509358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675678849524e0" y3="2.060633839444e0" z3="6.228469807482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.817075133774e0" y3="3.129986259686e0" z3="1.423115133749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.282508153661e0" y3="-1.516143927015e-1" z3="-5.023787178099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173236451395e0" y3="5.300230974829e-1" z3="-8.351088472485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.405656020451e0" y3="1.981486002316e0" z3="2.135492385163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458819673001e0" y3="2.921839846143e0" z3="1.943614838453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.959769341405e0" y3="-1.941949311558e-1" z3="2.251251488746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.419001102911e0" y3="6.447915147670e-1" z3="2.433098493488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.676851384615e0" y3="2.141218197667e0" z3="1.577908125701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837851472021e0" y3="2.985278179044e0" z3="1.246277564033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237255521059e1" y3="-1.463569731105e-1" z3="-2.575318043498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121138362173e1" y3="5.777432059289e-1" z3="1.826915710057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100271608650e1" y3="2.078149174897e0" z3="7.177483316445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224269681061e1" y3="2.933995425637e0" z3="1.825702752504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467403600513e1" y3="-1.328027332860e-1" z3="-6.691707590812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352338495917e1" y3="5.418230994566e-1" z3="-7.367749236985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352424883969e1" y3="1.927280143395e0" z3="2.674791342635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469553380425e1" y3="2.938827971852e0" z3="1.626484136756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.750229918741e1" y3="-1.322036576833e-1" z3="1.898829647111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572193582709e1" y3="8.198980433686e-1" z3="2.191417883153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597751064353e1" y3="2.223994461275e0" z3="1.696797547365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718760080764e1" y3="2.904645404340e0" z3="1.163517263604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965895814238e1" y3="-2.232931225224e-1" z3="-1.328746245053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863025441813e1" y3="6.032419960730e-1" z3="1.826814558612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837615383789e1" y3="2.048656742025e0" z3="5.186378717144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.950557616476e1" y3="3.170554694610e0" z3="1.241918554931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.163400955075e-2" y3="4.335954812256e0" z3="7.713743803675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222950034008e0" y3="5.005361840279e0" z3="6.886237286627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.104153198730e0" y3="6.349422896543e0" z3="-2.322966867513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.993390142435e-2" y3="6.954031025279e0" z3="-5.326196602096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.380995402669e0" y3="4.357914761849e0" z3="-2.319361838244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278459598737e0" y3="5.000777500361e0" z3="-2.460174055044e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.129815414954e0" y3="6.284094663559e0" z3="-1.987474792735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.310927361520e0" y3="6.942267618971e0" z3="1.749286088430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.822599816209e0" y3="4.474491814574e0" z3="1.827012252195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.538901721047e0" y3="4.939700913089e0" z3="-6.156072867561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640498213852e0" y3="6.311993150681e0" z3="1.583056390560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.019859297248e0" y3="6.955663156746e0" z3="2.013365067355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437660805606e0" y3="4.339237252214e0" z3="1.019685557538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124961602977e0" y3="5.000068895585e0" z3="8.214987134285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.244405392834e0" y3="6.360056431274e0" z3="-2.751877653206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401144182804e0" y3="6.966025387185e0" z3="-6.175325066177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.750903528988e0" y3="4.349984736101e0" z3="-2.108991567441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662162720437e0" y3="5.001473732822e0" z3="-7.578095562138e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.513717551882e0" y3="6.277328288815e0" z3="-4.325762335817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.679299919165e0" y3="6.898469915632e0" z3="2.074222468153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221162043594e1" y3="4.377518457470e0" z3="1.515021101610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.093746712125e1" y3="4.916965879458e0" z3="-4.832914459646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108708905159e1" y3="6.285431770959e0" z3="1.480171423855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235217235892e1" y3="6.964867413355e0" z3="1.322520496921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482029963927e1" y3="4.393887232400e0" z3="1.523627081578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349596938026e1" y3="5.049269752691e0" z3="1.151054544198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358120774572e1" y3="6.409184328910e0" z3="-2.207993157601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478443178280e1" y3="6.921765330374e0" z3="-2.866241393971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710994451774e1" y3="4.330389265706e0" z3="-1.597669399807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.607418405025e1" y3="4.996254992199e0" z3="-3.458178845667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588884778562e1" y3="6.298447446985e0" z3="-8.235973477119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697399363173e1" y3="7.197277210890e0" z3="2.401860440888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.953362897852e1" y3="4.576758576609e0" z3="1.961845797232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.827162202747e1" y3="5.006662012576e0" z3="-9.285565330954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.864877184464e1" y3="6.329038030427e0" z3="2.007839408383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.981934519880e1" y3="7.049110781655e0" z3="2.104361714847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.328218762227e-2" y3="8.297706596046e0" z3="2.062192096677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258695164417e0" y3="9.242667700572e0" z3="1.167177292174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.364776633855e0" y3="1.072307317288e1" z3="1.296063950974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.280823383744e-2" y3="1.146761440369e1" z3="1.760222000421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.541694801736e0" y3="8.445687202331e0" z3="7.315360588498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106022147013e0" y3="9.180361617666e0" z3="1.678672604431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273290284673e0" y3="1.082792323505e1" z3="2.293265806288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529491306750e0" y3="1.138182283334e1" z3="-1.012269578186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.846202856105e0" y3="8.452412113622e0" z3="1.008195805559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682369995458e0" y3="9.401046901213e0" z3="1.952562107260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.743527161081e0" y3="1.075317658259e1" z3="-4.962841414044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.819923356083e0" y3="1.143876120819e1" z3="-4.458170624659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426228565004e0" y3="8.303995156343e0" z3="2.197357482600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203503682147e0" y3="9.284894234941e0" z3="1.561389278349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.011018628553e0" y3="1.083559370457e1" z3="2.097912507918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412862036096e0" y3="1.146514421381e1" z3="1.392306360672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863655682250e0" y3="8.450690533417e0" z3="1.560063697720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.554013347156e0" y3="9.313904718048e0" z3="7.941576139676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654646769032e0" y3="1.075585247546e1" z3="1.141705299458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.896002643839e0" y3="1.136280601626e1" z3="-2.237989194967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222656111305e1" y3="8.472037262512e0" z3="7.606579160784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111416182109e1" y3="9.408389818947e0" z3="2.093200194689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104744335297e1" y3="1.076012667531e1" z3="-6.591652744673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218915730155e1" y3="1.146038549553e1" z3="-7.296897589528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480556110024e1" y3="8.296964624623e0" z3="1.993973894083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365530635099e1" y3="9.111344224654e0" z3="1.455473468178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.343510708154e1" y3="1.088853068214e1" z3="2.334195834993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480867236545e1" y3="1.151146437675e1" z3="1.912285901075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717717092874e1" y3="8.609066459958e0" z3="2.127929998354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591587463485e1" y3="9.275232334886e0" z3="5.896710834166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604749877800e1" y3="1.072713584258e1" z3="9.694012245411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.730206087045e1" y3="1.134501887309e1" z3="-3.676039887334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963440043083e1" y3="8.492905308200e0" z3="9.167677196410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844798255890e1" y3="9.337656086826e0" z3="1.210606808453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846388625433e1" y3="1.072328244273e1" z3="-2.488496519503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956254600430e1" y3="1.141033192005e1" z3="-2.520771473479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.182468511773e-2" y3="1.287049660209e1" z3="-5.984958401262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.292856276392e0" y3="1.344472593193e1" z3="-1.932516592774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306531564688e0" y3="1.482172391458e1" z3="2.185591523276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.734339818908e-1" y3="1.562904935362e1" z3="1.182431280353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460396910337e0" y3="1.271633729996e1" z3="1.960590969559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209614637768e0" y3="1.339849229088e1" z3="2.357678283693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268195095981e0" y3="1.486319845902e1" z3="1.395401240883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469600108767e0" y3="1.571095276288e1" z3="2.843257035009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968516559733e0" y3="1.275441425563e1" z3="-2.806955487001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.761922776313e0" y3="1.341314085239e1" z3="2.440582912019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718851793674e0" y3="1.487452943042e1" z3="2.759826873631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964238632596e0" y3="1.561256013469e1" z3="1.462057465757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.315416820406e0" y3="1.286626357313e1" z3="-3.782712792708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096681797091e0" y3="1.345232565475e1" z3="-1.049015284164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131518958740e0" y3="1.483901503687e1" z3="1.122377473536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.330164099734e0" y3="1.554673335695e1" z3="2.412002126143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811804742176e0" y3="1.269813915521e1" z3="2.284573635040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585111379974e0" y3="1.343180518074e1" z3="1.719750313302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584303213866e0" y3="1.486293803331e1" z3="2.470270043667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.791195764507e0" y3="1.569066100321e1" z3="2.435575972033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233251178523e1" y3="1.275692565292e1" z3="-3.495141353874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107173352774e1" y3="1.338111141807e1" z3="2.480290177025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100416792066e1" y3="1.486491959423e1" z3="2.495605514833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234901728888e1" y3="1.556463500916e1" z3="2.079368491057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469346639878e1" y3="1.287554761208e1" z3="-9.723489953415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346254925176e1" y3="1.345844910731e1" z3="-9.712184413626e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351860031279e1" y3="1.483937192837e1" z3="1.331941110742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469075459625e1" y3="1.562484167178e1" z3="1.305846480576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722575125575e1" y3="1.271720979188e1" z3="2.143260851901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596349135997e1" y3="1.344993082045e1" z3="2.060248352743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595048930220e1" y3="1.491314738968e1" z3="2.853406314456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720769855520e1" y3="1.569562702272e1" z3="2.417984448584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970392975163e1" y3="1.273234012392e1" z3="-3.575186139965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850579937527e1" y3="1.341634213951e1" z3="2.366044233177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848118566863e1" y3="1.491039884050e1" z3="2.676955163655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970913604703e1" y3="1.564139243809e1" z3="1.079468450983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.203656495573e-2" y3="1.709988119127e1" z3="2.536858083204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.311727228371e0" y3="1.782717435842e1" z3="2.893295532967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.252932006554e0" y3="1.919715332955e1" z3="5.169844468472e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.324910994514e-4" y3="1.976035330142e1" z3="-5.937163283553e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445586580553e0" y3="1.711165015570e1" z3="-6.855597332597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213718482530e0" y3="1.779107657707e1" z3="-5.517198986703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187525820308e0" y3="1.911813977710e1" z3="-1.573864552531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466109025568e0" y3="1.968923653995e1" z3="-3.746293840010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.816565730621e0" y3="1.705702618376e1" z3="2.861214817618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651411368658e0" y3="1.778710604122e1" z3="-2.209210349890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711756692127e0" y3="1.912291208144e1" z3="-1.465100980515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901230896481e0" y3="1.981021777689e1" z3="-1.020133897457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385168955583e0" y3="1.700340433311e1" z3="2.377995116265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.081960783267e0" y3="1.776244364401e1" z3="3.166688800142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120887165521e0" y3="1.922751475627e1" z3="-5.422427659201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390663735164e0" y3="1.979731068372e1" z3="-1.956869455318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822646373441e0" y3="1.712302233789e1" z3="-6.168911916494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616751936716e0" y3="1.778229044430e1" z3="-6.057679518836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.547239196082e0" y3="1.912505515451e1" z3="-2.028022756901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834466920036e0" y3="1.968938954175e1" z3="-3.081226515486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227471079096e1" y3="1.701810939747e1" z3="2.421838639459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103787657777e1" y3="1.777783202568e1" z3="-5.495498863577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107740983299e1" y3="1.912750664451e1" z3="-1.958863565774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227798172390e1" y3="1.981748905997e1" z3="-1.536621375817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483300425396e1" y3="1.705827526015e1" z3="2.602483552929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358593432805e1" y3="1.778288646433e1" z3="2.844463196588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351350350792e1" y3="1.919293439606e1" z3="-3.822080114096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473756073875e1" y3="1.981081173554e1" z3="-2.326611064410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722193302630e1" y3="1.712212672802e1" z3="-6.082406861605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600149698157e1" y3="1.778405863403e1" z3="-8.275233712739e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591432393907e1" y3="1.911327635139e1" z3="-1.655535872966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719895269167e1" y3="1.966581449689e1" z3="-5.852340570789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962306033521e1" y3="1.707953440668e1" z3="1.494163946628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841406847245e1" y3="1.777524239988e1" z3="1.035972488788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844886970965e1" y3="1.910702408729e1" z3="5.789641085580e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963805696495e1" y3="1.980044686024e1" z3="-1.660552812754e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.875762255756e-1" y3="1.634796413649e1" z3="-1.662385259214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.327732220856e0" y3="1.676915387953e1" z3="-1.633434685090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.319054882845e1" y3="1.671046529697e1" z3="-1.641276678179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.320355270406e0" y3="1.431517587914e1" z3="-1.485452875501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.004463570848e1" y3="1.427528153414e1" z3="-1.504983695304e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709999029820e1" y3="1.417920452658e1" z3="-1.500232206684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.151742677180e-1" y3="9.893396340986e0" z3="-9.285070037431e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.205576477029e0" y3="9.727640621495e0" z3="-9.155849001266e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.437664666663e1" y3="9.919115516839e0" z3="-8.775776516955e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.707167485349e0" y3="7.895944158859e0" z3="-9.119396809292e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.092084642575e1" y3="7.964538304243e0" z3="-8.914559915444e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.812015190663e1" y3="7.411978538684e0" z3="-1.008048632466e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.618073160084e0" y3="2.897659578439e0" z3="-8.392918114058e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.862252416940e0" y3="3.011053658449e0" z3="-9.305670279082e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356741056831e1" y3="3.303704423583e0" z3="-9.575213490240e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.240268073539e0" y3="1.348767732545e0" z3="-1.003721298510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.669893764581e0" y3="1.327579791000e0" z3="-9.783747519054e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.685671117598e1" y3="9.982813455449e-1" z3="-9.534311468355e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.088,-.1792,-.0675;-1.1452,.5089,-.073;-.8746,2.0233,.1422;.181,2.9415,.164;2.5906,-.198,.2277;1.0744,.6347,.269;1.3734,2.1469,.1969;2.4882,2.9789,.1515;4.9491,-.17,-.022;3.8404,.5929,.1596;3.6757,2.0606,.0623;4.8171,3.13,.1423;7.2825,-.1516,-.0502;6.1732,.53,-.0835;6.4057,1.9815,.2135;7.4588,2.9218,.1944;9.9598,-.1942,.2251;8.419,.6448,.2433;8.6769,2.1412,.1578;9.8379,2.9853,.1246;12.3726,-.1464,-.0258;11.2114,.5777,.1827;11.0027,2.0781,.0718;12.2427,2.934,.1826;14.674,-.1328,-.0669;13.5234,.5418,-.0737;13.5242,1.9273,.2675;14.6955,2.9388,.1626;17.5023,-.1322,.1899;15.7219,.8199,.2191;15.9775,2.224,.1697;17.1876,2.9046,.1164;19.659,-.2233,-.0133;18.6303,.6032,.1827;18.3762,2.0487,.0519;19.5056,3.1706,.1242;.0516,4.336,.0771;-1.223,5.0054,.0689;-1.1042,6.3494,-.0232;.0299,6.954,-.0533;2.381,4.3579,-.0232;1.2785,5.0008,-.0025;1.1298,6.2841,-.0199;2.3109,6.9423,.1749;4.8226,4.4745,.1827;3.5389,4.9397,-.0616;3.6405,6.312,.1583;5.0199,6.9557,.2013;7.4377,4.3392,.102;6.125,5.0001,.0821;6.2444,6.3601,-.0275;7.4011,6.966,-.0618;9.7509,4.35,-.0211;8.6622,5.0015,-.0076;8.5137,6.2773,-.0433;9.6793,6.8985,.2074;12.2116,4.3775,.1515;10.9375,4.917,-.0483;11.0871,6.2854,.148;12.3522,6.9649,.1323;14.8203,4.3939,.1524;13.496,5.0493,.1151;13.5812,6.4092,-.0221;14.7844,6.9218,-.0287;17.1099,4.3304,-.016;16.0742,4.9963,-.0346;15.8888,6.2984,-.0824;16.974,7.1973,.2402;19.5336,4.5768,.1962;18.2716,5.0067,-.0929;18.6488,6.329,.2008;19.8193,7.0491,.2104;-.0733,8.2977,.2062;-1.2587,9.2427,.1167;-1.3648,10.7231,.1296;-.0728,11.4676,.176;2.5417,8.4457,.0732;1.106,9.1804,.1679;1.2733,10.8279,.2293;2.5295,11.3818,-.1012;4.8462,8.4524,.1008;3.6824,9.401,.1953;3.7435,10.7532,-.0496;4.8199,11.4388,-.0446;7.4262,8.304,.2197;6.2035,9.2849,.1561;6.011,10.8356,.2098;7.4129,11.4651,.1392;9.8637,8.4507,.156;8.554,9.3139,.0794;8.6546,10.7559,.1142;9.896,11.3628,-.0224;12.2266,8.472,.0761;11.1142,9.4084,.2093;11.0474,10.7601,-.0659;12.1892,11.4604,-.073;14.8056,8.297,.1994;13.6553,9.1113,.1455;13.4351,10.8885,.2334;14.8087,11.5115,.1912;17.1772,8.6091,.2128;15.9159,9.2752,.059;16.0475,10.7271,.0969;17.3021,11.345,-.0368;19.6344,8.4929,.0917;18.448,9.3377,.1211;18.4639,10.7233,-.0249;19.5625,11.4103,-.0252;-.0818,12.8705,-.0598;-1.2929,13.4447,-.0193;-1.3065,14.8217,.2186;-.1734,15.629,.1182;2.4604,12.7163,.1961;1.2096,13.3985,.2358;1.2682,14.8632,.1395;2.4696,15.711,.2843;4.9685,12.7544,-.0281;3.7619,13.4131,.2441;3.7189,14.8745,.276;4.9642,15.6126,.1462;7.3154,12.8663,-.0378;6.0967,13.4523,-.0105;6.1315,14.839,.1122;7.3302,15.5467,.2412;9.8118,12.6981,.2285;8.5851,13.4318,.172;8.5843,14.8629,.247;9.7912,15.6907,.2436;12.3325,12.7569,-.035;11.0717,13.3811,.248;11.0042,14.8649,.2496;12.349,15.5646,.2079;14.6935,12.8755,-.0972;13.4625,13.4584,-.0097;13.5186,14.8394,.1332;14.6908,15.6248,.1306;17.2258,12.7172,.2143;15.9635,13.4499,.206;15.9505,14.9131,.2853;17.2077,15.6956,.2418;19.7039,12.7323,-.0358;18.5058,13.4163,.2366;18.4812,14.9104,.2677;19.7091,15.6414,.1079;-.062,17.0999,.2537;-1.3117,17.8272,.2893;-1.2529,19.1972,.0052;.0009,19.7604,-.0059;2.4456,17.1117,-.0686;1.2137,17.7911,-.0552;1.1875,19.1181,-.0157;2.4661,19.6892,-.0375;4.8166,17.057,.2861;3.6514,17.7871,-.0221;3.7118,19.1229,-.0147;4.9012,19.8102,-.0102;7.3852,17.0034,.2378;6.082,17.7624,.3167;6.1209,19.2275,-.0542;7.3907,19.7973,-.0196;9.8226,17.123,-.0617;8.6168,17.7823,-.0606;8.5472,19.1251,-.0203;9.8345,19.6894,-.0308;12.2747,17.0181,.2422;11.0379,17.7778,-.055;11.0774,19.1275,-.0196;12.278,19.8175,-.0154;14.833,17.0583,.2602;13.5859,17.7829,.2844;13.5135,19.1929,-.0382;14.7376,19.8108,-.0233;17.2219,17.1221,-.0608;16.0015,17.7841,-.0083;15.9143,19.1133,-.0166;17.199,19.6658,-.0585;19.6231,17.0795,.1494;18.4141,17.7752,.0104;18.4489,19.107,.0006;19.6381,19.8004,-.0166;-.5876,16.348,-1.6624;6.3277,16.7692,-1.6334;13.1905,16.7105,-1.6413;2.3204,14.3152,-1.4855;10.0446,14.2753,-1.505;17.1,14.1792,-1.5002;.3152,9.8934,-.9285;7.2056,9.7276,-.9156;14.3766,9.9191,-.8776;3.7072,7.8959,-.9119;10.9208,7.9645,-.8915;18.1202,7.412,-1.008;-1.6181,2.8977,-.8393;5.8623,3.0111,-.9306;13.5674,3.3037,-.9575;2.2403,1.3488,-1.0037;9.6699,1.3276,-.9784;16.8567,.9983,-.9534;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="18">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-8.800869717413e-2" y3="-1.791996104422e-1" z3="-6.747221809568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.145244333869e0" y3="5.089328825897e-1" z3="-7.297789701347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.746040194839e-1" y3="2.023339842096e0" z3="1.421894820213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.809627763177e-1" y3="2.941452793102e0" z3="1.640117700930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.590620139465e0" y3="-1.979845346503e-1" z3="2.276658265355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.074353622408e0" y3="6.346818279334e-1" z3="2.689604464432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.373385633836e0" y3="2.146893818507e0" z3="1.968705603816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488170216534e0" y3="2.978929431285e0" z3="1.514560423314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949067818050e0" y3="-1.700209329976e-1" z3="-2.197233316839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.840351901690e0" y3="5.928924571811e-1" z3="1.595707509358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675678849524e0" y3="2.060633839444e0" z3="6.228469807482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.817075133774e0" y3="3.129986259686e0" z3="1.423115133749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.282508153661e0" y3="-1.516143927015e-1" z3="-5.023787178099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173236451395e0" y3="5.300230974829e-1" z3="-8.351088472485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.405656020451e0" y3="1.981486002316e0" z3="2.135492385163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458819673001e0" y3="2.921839846143e0" z3="1.943614838453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.959769341405e0" y3="-1.941949311558e-1" z3="2.251251488746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.419001102911e0" y3="6.447915147670e-1" z3="2.433098493488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.676851384615e0" y3="2.141218197667e0" z3="1.577908125701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837851472021e0" y3="2.985278179044e0" z3="1.246277564033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237255521059e1" y3="-1.463569731105e-1" z3="-2.575318043498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121138362173e1" y3="5.777432059289e-1" z3="1.826915710057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100271608650e1" y3="2.078149174897e0" z3="7.177483316445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224269681061e1" y3="2.933995425637e0" z3="1.825702752504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467403600513e1" y3="-1.328027332860e-1" z3="-6.691707590812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352338495917e1" y3="5.418230994566e-1" z3="-7.367749236985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352424883969e1" y3="1.927280143395e0" z3="2.674791342635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469553380425e1" y3="2.938827971852e0" z3="1.626484136756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.750229918741e1" y3="-1.322036576833e-1" z3="1.898829647111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572193582709e1" y3="8.198980433686e-1" z3="2.191417883153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597751064353e1" y3="2.223994461275e0" z3="1.696797547365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718760080764e1" y3="2.904645404340e0" z3="1.163517263604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965895814238e1" y3="-2.232931225224e-1" z3="-1.328746245053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.863025441813e1" y3="6.032419960730e-1" z3="1.826814558612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837615383789e1" y3="2.048656742025e0" z3="5.186378717144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.950557616476e1" y3="3.170554694610e0" z3="1.241918554931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.163400955075e-2" y3="4.335954812256e0" z3="7.713743803675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222950034008e0" y3="5.005361840279e0" z3="6.886237286627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.104153198730e0" y3="6.349422896543e0" z3="-2.322966867513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.993390142435e-2" y3="6.954031025279e0" z3="-5.326196602096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.380995402669e0" y3="4.357914761849e0" z3="-2.319361838244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278459598737e0" y3="5.000777500361e0" z3="-2.460174055044e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.129815414954e0" y3="6.284094663559e0" z3="-1.987474792735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.310927361520e0" y3="6.942267618971e0" z3="1.749286088430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.822599816209e0" y3="4.474491814574e0" z3="1.827012252195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.538901721047e0" y3="4.939700913089e0" z3="-6.156072867561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640498213852e0" y3="6.311993150681e0" z3="1.583056390560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.019859297248e0" y3="6.955663156746e0" z3="2.013365067355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437660805606e0" y3="4.339237252214e0" z3="1.019685557538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124961602977e0" y3="5.000068895585e0" z3="8.214987134285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.244405392834e0" y3="6.360056431274e0" z3="-2.751877653206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401144182804e0" y3="6.966025387185e0" z3="-6.175325066177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.750903528988e0" y3="4.349984736101e0" z3="-2.108991567441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662162720437e0" y3="5.001473732822e0" z3="-7.578095562138e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.513717551882e0" y3="6.277328288815e0" z3="-4.325762335817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.679299919165e0" y3="6.898469915632e0" z3="2.074222468153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221162043594e1" y3="4.377518457470e0" z3="1.515021101610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.093746712125e1" y3="4.916965879458e0" z3="-4.832914459646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108708905159e1" y3="6.285431770959e0" z3="1.480171423855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235217235892e1" y3="6.964867413355e0" z3="1.322520496921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482029963927e1" y3="4.393887232400e0" z3="1.523627081578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349596938026e1" y3="5.049269752691e0" z3="1.151054544198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358120774572e1" y3="6.409184328910e0" z3="-2.207993157601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478443178280e1" y3="6.921765330374e0" z3="-2.866241393971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710994451774e1" y3="4.330389265706e0" z3="-1.597669399807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.607418405025e1" y3="4.996254992199e0" z3="-3.458178845667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588884778562e1" y3="6.298447446985e0" z3="-8.235973477119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697399363173e1" y3="7.197277210890e0" z3="2.401860440888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.953362897852e1" y3="4.576758576609e0" z3="1.961845797232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.827162202747e1" y3="5.006662012576e0" z3="-9.285565330954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.864877184464e1" y3="6.329038030427e0" z3="2.007839408383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.981934519880e1" y3="7.049110781655e0" z3="2.104361714847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.328218762227e-2" y3="8.297706596046e0" z3="2.062192096677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258695164417e0" y3="9.242667700572e0" z3="1.167177292174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.364776633855e0" y3="1.072307317288e1" z3="1.296063950974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.280823383744e-2" y3="1.146761440369e1" z3="1.760222000421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.541694801736e0" y3="8.445687202331e0" z3="7.315360588498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106022147013e0" y3="9.180361617666e0" z3="1.678672604431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273290284673e0" y3="1.082792323505e1" z3="2.293265806288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529491306750e0" y3="1.138182283334e1" z3="-1.012269578186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.846202856105e0" y3="8.452412113622e0" z3="1.008195805559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682369995458e0" y3="9.401046901213e0" z3="1.952562107260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.743527161081e0" y3="1.075317658259e1" z3="-4.962841414044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.819923356083e0" y3="1.143876120819e1" z3="-4.458170624659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426228565004e0" y3="8.303995156343e0" z3="2.197357482600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203503682147e0" y3="9.284894234941e0" z3="1.561389278349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.011018628553e0" y3="1.083559370457e1" z3="2.097912507918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412862036096e0" y3="1.146514421381e1" z3="1.392306360672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863655682250e0" y3="8.450690533417e0" z3="1.560063697720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.554013347156e0" y3="9.313904718048e0" z3="7.941576139676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654646769032e0" y3="1.075585247546e1" z3="1.141705299458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.896002643839e0" y3="1.136280601626e1" z3="-2.237989194967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222656111305e1" y3="8.472037262512e0" z3="7.606579160784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111416182109e1" y3="9.408389818947e0" z3="2.093200194689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104744335297e1" y3="1.076012667531e1" z3="-6.591652744673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218915730155e1" y3="1.146038549553e1" z3="-7.296897589528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480556110024e1" y3="8.296964624623e0" z3="1.993973894083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365530635099e1" y3="9.111344224654e0" z3="1.455473468178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.343510708154e1" y3="1.088853068214e1" z3="2.334195834993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480867236545e1" y3="1.151146437675e1" z3="1.912285901075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717717092874e1" y3="8.609066459958e0" z3="2.127929998354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591587463485e1" y3="9.275232334886e0" z3="5.896710834166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.604749877800e1" y3="1.072713584258e1" z3="9.694012245411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.730206087045e1" y3="1.134501887309e1" z3="-3.676039887334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963440043083e1" y3="8.492905308200e0" z3="9.167677196410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844798255890e1" y3="9.337656086826e0" z3="1.210606808453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846388625433e1" y3="1.072328244273e1" z3="-2.488496519503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956254600430e1" y3="1.141033192005e1" z3="-2.520771473479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.182468511773e-2" y3="1.287049660209e1" z3="-5.984958401262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.292856276392e0" y3="1.344472593193e1" z3="-1.932516592774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306531564688e0" y3="1.482172391458e1" z3="2.185591523276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.734339818908e-1" y3="1.562904935362e1" z3="1.182431280353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460396910337e0" y3="1.271633729996e1" z3="1.960590969559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209614637768e0" y3="1.339849229088e1" z3="2.357678283693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268195095981e0" y3="1.486319845902e1" z3="1.395401240883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469600108767e0" y3="1.571095276288e1" z3="2.843257035009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968516559733e0" y3="1.275441425563e1" z3="-2.806955487001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.761922776313e0" y3="1.341314085239e1" z3="2.440582912019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718851793674e0" y3="1.487452943042e1" z3="2.759826873631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964238632596e0" y3="1.561256013469e1" z3="1.462057465757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.315416820406e0" y3="1.286626357313e1" z3="-3.782712792708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096681797091e0" y3="1.345232565475e1" z3="-1.049015284164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131518958740e0" y3="1.483901503687e1" z3="1.122377473536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.330164099734e0" y3="1.554673335695e1" z3="2.412002126143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811804742176e0" y3="1.269813915521e1" z3="2.284573635040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585111379974e0" y3="1.343180518074e1" z3="1.719750313302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584303213866e0" y3="1.486293803331e1" z3="2.470270043667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.791195764507e0" y3="1.569066100321e1" z3="2.435575972033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233251178523e1" y3="1.275692565292e1" z3="-3.495141353874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107173352774e1" y3="1.338111141807e1" z3="2.480290177025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100416792066e1" y3="1.486491959423e1" z3="2.495605514833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234901728888e1" y3="1.556463500916e1" z3="2.079368491057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469346639878e1" y3="1.287554761208e1" z3="-9.723489953415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346254925176e1" y3="1.345844910731e1" z3="-9.712184413626e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351860031279e1" y3="1.483937192837e1" z3="1.331941110742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469075459625e1" y3="1.562484167178e1" z3="1.305846480576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722575125575e1" y3="1.271720979188e1" z3="2.143260851901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596349135997e1" y3="1.344993082045e1" z3="2.060248352743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595048930220e1" y3="1.491314738968e1" z3="2.853406314456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720769855520e1" y3="1.569562702272e1" z3="2.417984448584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970392975163e1" y3="1.273234012392e1" z3="-3.575186139965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850579937527e1" y3="1.341634213951e1" z3="2.366044233177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848118566863e1" y3="1.491039884050e1" z3="2.676955163655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970913604703e1" y3="1.564139243809e1" z3="1.079468450983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.203656495573e-2" y3="1.709988119127e1" z3="2.536858083204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.311727228371e0" y3="1.782717435842e1" z3="2.893295532967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.252932006554e0" y3="1.919715332955e1" z3="5.169844468472e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.324910994514e-4" y3="1.976035330142e1" z3="-5.937163283553e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445586580553e0" y3="1.711165015570e1" z3="-6.855597332597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213718482530e0" y3="1.779107657707e1" z3="-5.517198986703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187525820308e0" y3="1.911813977710e1" z3="-1.573864552531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466109025568e0" y3="1.968923653995e1" z3="-3.746293840010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.816565730621e0" y3="1.705702618376e1" z3="2.861214817618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651411368658e0" y3="1.778710604122e1" z3="-2.209210349890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711756692127e0" y3="1.912291208144e1" z3="-1.465100980515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901230896481e0" y3="1.981021777689e1" z3="-1.020133897457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385168955583e0" y3="1.700340433311e1" z3="2.377995116265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.081960783267e0" y3="1.776244364401e1" z3="3.166688800142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120887165521e0" y3="1.922751475627e1" z3="-5.422427659201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390663735164e0" y3="1.979731068372e1" z3="-1.956869455318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822646373441e0" y3="1.712302233789e1" z3="-6.168911916494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616751936716e0" y3="1.778229044430e1" z3="-6.057679518836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.547239196082e0" y3="1.912505515451e1" z3="-2.028022756901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834466920036e0" y3="1.968938954175e1" z3="-3.081226515486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227471079096e1" y3="1.701810939747e1" z3="2.421838639459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103787657777e1" y3="1.777783202568e1" z3="-5.495498863577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107740983299e1" y3="1.912750664451e1" z3="-1.958863565774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227798172390e1" y3="1.981748905997e1" z3="-1.536621375817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483300425396e1" y3="1.705827526015e1" z3="2.602483552929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358593432805e1" y3="1.778288646433e1" z3="2.844463196588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351350350792e1" y3="1.919293439606e1" z3="-3.822080114096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473756073875e1" y3="1.981081173554e1" z3="-2.326611064410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722193302630e1" y3="1.712212672802e1" z3="-6.082406861605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600149698157e1" y3="1.778405863403e1" z3="-8.275233712739e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591432393907e1" y3="1.911327635139e1" z3="-1.655535872966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719895269167e1" y3="1.966581449689e1" z3="-5.852340570789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962306033521e1" y3="1.707953440668e1" z3="1.494163946628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841406847245e1" y3="1.777524239988e1" z3="1.035972488788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844886970965e1" y3="1.910702408729e1" z3="5.789641085580e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963805696495e1" y3="1.980044686024e1" z3="-1.660552812754e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.875762255756e-1" y3="1.634796413649e1" z3="-1.662385259214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.327732220856e0" y3="1.676915387953e1" z3="-1.633434685090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.319054882845e1" y3="1.671046529697e1" z3="-1.641276678179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.320355270406e0" y3="1.431517587914e1" z3="-1.485452875501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.004463570848e1" y3="1.427528153414e1" z3="-1.504983695304e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709999029820e1" y3="1.417920452658e1" z3="-1.500232206684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.151742677180e-1" y3="9.893396340986e0" z3="-9.285070037431e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="7.205576477029e0" y3="9.727640621495e0" z3="-9.155849001266e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.437664666663e1" y3="9.919115516839e0" z3="-8.775776516955e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.707167485349e0" y3="7.895944158859e0" z3="-9.119396809292e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.092084642575e1" y3="7.964538304243e0" z3="-8.914559915444e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.812015190663e1" y3="7.411978538684e0" z3="-1.008048632466e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.618073160084e0" y3="2.897659578439e0" z3="-8.392918114058e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.862252416940e0" y3="3.011053658449e0" z3="-9.305670279082e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356741056831e1" y3="3.303704423583e0" z3="-9.575213490240e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="2.240268073539e0" y3="1.348767732545e0" z3="-1.003721298510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.669893764581e0" y3="1.327579791000e0" z3="-9.783747519054e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.685671117598e1" y3="9.982813455449e-1" z3="-9.534311468355e-1"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.088,-.1792,-.0675;-1.1452,.5089,-.073;-.8746,2.0233,.1422;.181,2.9415,.164;2.5906,-.198,.2277;1.0744,.6347,.269;1.3734,2.1469,.1969;2.4882,2.9789,.1515;4.9491,-.17,-.022;3.8404,.5929,.1596;3.6757,2.0606,.0623;4.8171,3.13,.1423;7.2825,-.1516,-.0502;6.1732,.53,-.0835;6.4057,1.9815,.2135;7.4588,2.9218,.1944;9.9598,-.1942,.2251;8.419,.6448,.2433;8.6769,2.1412,.1578;9.8379,2.9853,.1246;12.3726,-.1464,-.0258;11.2114,.5777,.1827;11.0027,2.0781,.0718;12.2427,2.934,.1826;14.674,-.1328,-.0669;13.5234,.5418,-.0737;13.5242,1.9273,.2675;14.6955,2.9388,.1626;17.5023,-.1322,.1899;15.7219,.8199,.2191;15.9775,2.224,.1697;17.1876,2.9046,.1164;19.659,-.2233,-.0133;18.6303,.6032,.1827;18.3762,2.0487,.0519;19.5056,3.1706,.1242;.0516,4.336,.0771;-1.223,5.0054,.0689;-1.1042,6.3494,-.0232;.0299,6.954,-.0533;2.381,4.3579,-.0232;1.2785,5.0008,-.0025;1.1298,6.2841,-.0199;2.3109,6.9423,.1749;4.8226,4.4745,.1827;3.5389,4.9397,-.0616;3.6405,6.312,.1583;5.0199,6.9557,.2013;7.4377,4.3392,.102;6.125,5.0001,.0821;6.2444,6.3601,-.0275;7.4011,6.966,-.0618;9.7509,4.35,-.0211;8.6622,5.0015,-.0076;8.5137,6.2773,-.0433;9.6793,6.8985,.2074;12.2116,4.3775,.1515;10.9375,4.917,-.0483;11.0871,6.2854,.148;12.3522,6.9649,.1323;14.8203,4.3939,.1524;13.496,5.0493,.1151;13.5812,6.4092,-.0221;14.7844,6.9218,-.0287;17.1099,4.3304,-.016;16.0742,4.9963,-.0346;15.8888,6.2984,-.0824;16.974,7.1973,.2402;19.5336,4.5768,.1962;18.2716,5.0067,-.0929;18.6488,6.329,.2008;19.8193,7.0491,.2104;-.0733,8.2977,.2062;-1.2587,9.2427,.1167;-1.3648,10.7231,.1296;-.0728,11.4676,.176;2.5417,8.4457,.0732;1.106,9.1804,.1679;1.2733,10.8279,.2293;2.5295,11.3818,-.1012;4.8462,8.4524,.1008;3.6824,9.401,.1953;3.7435,10.7532,-.0496;4.8199,11.4388,-.0446;7.4262,8.304,.2197;6.2035,9.2849,.1561;6.011,10.8356,.2098;7.4129,11.4651,.1392;9.8637,8.4507,.156;8.554,9.3139,.0794;8.6546,10.7559,.1142;9.896,11.3628,-.0224;12.2266,8.472,.0761;11.1142,9.4084,.2093;11.0474,10.7601,-.0659;12.1892,11.4604,-.073;14.8056,8.297,.1994;13.6553,9.1113,.1455;13.4351,10.8885,.2334;14.8087,11.5115,.1912;17.1772,8.6091,.2128;15.9159,9.2752,.059;16.0475,10.7271,.0969;17.3021,11.345,-.0368;19.6344,8.4929,.0917;18.448,9.3377,.1211;18.4639,10.7233,-.0249;19.5625,11.4103,-.0252;-.0818,12.8705,-.0598;-1.2929,13.4447,-.0193;-1.3065,14.8217,.2186;-.1734,15.629,.1182;2.4604,12.7163,.1961;1.2096,13.3985,.2358;1.2682,14.8632,.1395;2.4696,15.711,.2843;4.9685,12.7544,-.0281;3.7619,13.4131,.2441;3.7189,14.8745,.276;4.9642,15.6126,.1462;7.3154,12.8663,-.0378;6.0967,13.4523,-.0105;6.1315,14.839,.1122;7.3302,15.5467,.2412;9.8118,12.6981,.2285;8.5851,13.4318,.172;8.5843,14.8629,.247;9.7912,15.6907,.2436;12.3325,12.7569,-.035;11.0717,13.3811,.248;11.0042,14.8649,.2496;12.349,15.5646,.2079;14.6935,12.8755,-.0972;13.4625,13.4584,-.0097;13.5186,14.8394,.1332;14.6908,15.6248,.1306;17.2258,12.7172,.2143;15.9635,13.4499,.206;15.9505,14.9131,.2853;17.2077,15.6956,.2418;19.7039,12.7323,-.0358;18.5058,13.4163,.2366;18.4812,14.9104,.2677;19.7091,15.6414,.1079;-.062,17.0999,.2537;-1.3117,17.8272,.2893;-1.2529,19.1972,.0052;.0009,19.7604,-.0059;2.4456,17.1117,-.0686;1.2137,17.7911,-.0552;1.1875,19.1181,-.0157;2.4661,19.6892,-.0375;4.8166,17.057,.2861;3.6514,17.7871,-.0221;3.7118,19.1229,-.0147;4.9012,19.8102,-.0102;7.3852,17.0034,.2378;6.082,17.7624,.3167;6.1209,19.2275,-.0542;7.3907,19.7973,-.0196;9.8226,17.123,-.0617;8.6168,17.7823,-.0606;8.5472,19.1251,-.0203;9.8345,19.6894,-.0308;12.2747,17.0181,.2422;11.0379,17.7778,-.055;11.0774,19.1275,-.0196;12.278,19.8175,-.0154;14.833,17.0583,.2602;13.5859,17.7829,.2844;13.5135,19.1929,-.0382;14.7376,19.8108,-.0233;17.2219,17.1221,-.0608;16.0015,17.7841,-.0083;15.9143,19.1133,-.0166;17.199,19.6658,-.0585;19.6231,17.0795,.1494;18.4141,17.7752,.0104;18.4489,19.107,.0006;19.6381,19.8004,-.0166;-.5876,16.348,-1.6624;6.3277,16.7692,-1.6334;13.1905,16.7105,-1.6413;2.3204,14.3152,-1.4855;10.0446,14.2753,-1.505;17.1,14.1792,-1.5002;.3152,9.8934,-.9285;7.2056,9.7276,-.9156;14.3766,9.9191,-.8776;3.7072,7.8959,-.9119;10.9208,7.9645,-.8915;18.1202,7.412,-1.008;-1.6181,2.8977,-.8393;5.8623,3.0111,-.9306;13.5674,3.3037,-.9575;2.2403,1.3488,-1.0037;9.6699,1.3276,-.9784;16.8567,.9983,-.9534;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37254.8109692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35568.3448342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4475324</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-151978.3777202</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-16291.7661789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-90.8716317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37079.7775742</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35498.1496216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1642349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36614.9288481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35453.8110879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5686437</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35899.1355940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35466.7054850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4072505</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6121186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35497.9969914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5333824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.0869158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35517.8007162</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4890626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4420611</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35528.3207567</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4524413</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.5056348</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35547.7470643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4352629</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7360813</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35563.8793740</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4017894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35750.1351871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35586.7928423</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4352176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35748.0074232</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35594.0262281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3969852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35744.8004795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35602.0926060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4626596</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35741.2311846</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35618.2274676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5079067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35737.4298711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35640.4423909</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5365370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35738.1936575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35651.8321196</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5798550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35731.8386663</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35663.9882649</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5829837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35734.6713740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35659.9295759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5208991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35731.4823778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.8433481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6587515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35728.9148864</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35678.4990395</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6196708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35731.4085884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.8357216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5797490</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35728.2952088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35677.7539750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6369600</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.8590186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35678.8140472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6410028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.7073980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35681.8531951</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5998025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.5072850</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35681.8983457</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6573626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.0375686</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35683.7342291</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6524009</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.6826384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35691.6039380</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6538053</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.0144773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35698.7142653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6472334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9447978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.6922662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7042174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.7877700</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35696.4343962</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6341970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0074560</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.6553156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6482921</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7871678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.8550109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6619332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6256972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.6558052</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6486118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5981104</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.8012500</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6529820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.3963960</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.6202577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6125271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4378130</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35703.0360858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6746802</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.2137083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35703.9170541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6546357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7146562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35706.8923836</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6562761</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3086213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35708.7222224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6589478</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8511700</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35707.8488292</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6836553</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.4105588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35708.3349688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6728574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.4885639</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.5441312</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6325978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.2206505</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.2362619</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6651872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.1227841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.7571996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6612942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8841976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.2911906</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6779248</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8079861</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.6215287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6754765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3499781</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.5853283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6838166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4802921</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.1103843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6698094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2364312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.6010409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6283656</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3389144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.9178135</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6806376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2569384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.4873301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6686811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2984872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.9093760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6689533</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.0492317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.3677361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6715284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8391954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.5914078</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6753265</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9741170</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.7806595</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6783976</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9782860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.2010724</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6505461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8463314</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.5898162</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6807290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8253197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.6919697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6747665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7908370</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.3145476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6657583</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7229295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.1610727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6822742</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.6580893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.5545000</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6763700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7256727</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.2357742</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6768452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5628022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.1029996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6694562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5935241</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.8942612</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6748530</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5737329</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.0397892</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6820304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.4016300</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.0235903</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6835885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.4095440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9971827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6688752</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.4165018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9927003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6747308</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3240607</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.4291543</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6767955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2174340</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0162927</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6740987</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2996939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.5868653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6790310</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3036106</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.5559555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6749804</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2530473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.8257375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6770379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2630249</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.7907506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6806176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2572090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.8048517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6781042</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2462755</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.8765590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6763263</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2220825</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0069318</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6753595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2362680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9171699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6752048</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2381055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9171687</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776749</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2372040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9198704</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2263874</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9860969</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6771679</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2256326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9882630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6780700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2200272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0160928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6779781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2111055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0800944</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777445</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1921650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1865805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6773753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1938489</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1835156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6760106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1983049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1547449</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6783762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1895308</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1990066</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6779350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1911555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1901595</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6773922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1923001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1869923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777741</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1894571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2005445</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6774240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1887224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2064119</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1858452</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2225452</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6774866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1853121</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2255842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6770774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1838578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2359219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1810936</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2532575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777289</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1824502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2393301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6773083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1847043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2314480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6779526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1823934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2431357</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6774222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1806564</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2536659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1810243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2521120</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777167</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1805934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2533103</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6774979</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1797915</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2596671</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775620</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1806505</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2567100</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776756</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1789202</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2634628</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1792017</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2632927</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6778227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1787076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2657991</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775685</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1778186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2710027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775552</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1774464</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2738472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1779714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2702026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1758246</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2810503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1760780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2821831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777318</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1763050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2795060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6774230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1762773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2799997</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1755818</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2843128</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1756403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2835560</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1748809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2881973</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1751976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2870741</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776588</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1745109</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2899876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1744938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2908488</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777576</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1741831</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2925372</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775790</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1737046</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2952907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1737063</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2958102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1742875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2921227</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1733131</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2972588</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776205</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1734900</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2973453</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776799</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1733096</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2977262</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775630</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1731262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2989971</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1729504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3001770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1730290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2993375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776359</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1723497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3034409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6775970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1727773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3015501</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1724087</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3027089</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1722360</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3042703</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1723270</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3034512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1720042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3053964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776318</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1719419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3059220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776605</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1720033</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3055731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1715674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3079683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1716824</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3080576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776901</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1715160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3081575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1713519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3092586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1713358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3097993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1713820</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3092009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776491</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1709574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3118787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1711538</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3109039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1709450</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3117772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1707986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3133154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6777072</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1709154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3126375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1707405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3132311</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776483</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1707116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3137275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776566</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1706859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3138774</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776685</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1703653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3158923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1706323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3145525</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1704026</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3155605</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776491</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1699742</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3180039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1702787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3167520</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1704382</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3155647</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1701448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3171878</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1700650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3176727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1700806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3175132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776497</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1699886</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3182811</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1699376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3185495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776508</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1697264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3195731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1696653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3202493</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776641</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1698775</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3188508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1695705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3207846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1697860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3195782</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776936</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1697224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3197625</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776668</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1696117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3204715</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776757</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1696295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3204776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776746</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1695972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3206235</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776744</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1695246</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3211649</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776712</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1695286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3212761</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1694583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3214701</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1694435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3216116</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1695120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3213388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776688</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1693983</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3218132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6776731</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.165538</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.943146978715e0 2.149911527758e0 1.041362284615e0 -7.210067467657e0 6.574567388092e0 8.336954440146e-1 -4.459965453445e0 2.232641654397e-1 -3.658017146968e0 3.925934277616e-1 -3.162910693973e0 1.498313932790e0 -3.471968787364e0 2.369744300637e0 4.303197732122e-1 7.427009830457e0 -1.184871432792e0 -7.018969552657e-1 -2.645096784309e0 -9.040116850020e-1 -1.174679961787e-1 2.947928111000e0 -3.479022487338e0 2.118259357715e0 6.146098789458e-1 8.953993136465e0 7.681221593802e-2 -3.819992206592e0 9.008073597428e-1 1.303537362045e0 2.320908582331e0 4.974498590150e0 1.370921942434e0 2.564840299400e0 -8.993066125837e0 -3.692099826496e0 5.839939413324e0 3.827701708339e0 5.014066735029e-1 -2.931749549447e0 4.851055333107e0 8.167371806553e-1 -4.540461088684e0 2.570534206991e0 -3.344734674081e0 3.240425647687e0 -2.106207536488e0 1.636209753551e0 -2.963666462685e0 2.244012154024e0 4.434400602136e-1 7.381701597545e0 -6.555030381102e-1 
1.474830182602e-1 -1.873957203328e0 4.246870589587e-1 8.328896842563e-1 7.832514132568e-1 -4.113973798910e0 1.585918296213e0 -4.410365354568e0 4.925229062816e0 5.276322389988e-1 -3.791469105419e0 6.680236291421e-1 9.971630079766e-1 3.974639669339e0 3.455940485515e0 1.322038477107e0 -2.554175806666e-1 -5.399759362435e0 5.896632447508e-1 4.202234092731e0 4.739842794295e0 7.004193717403e-1 2.370019970618e-2 4.681543341481e0 7.804619920451e-1 -1.286497037610e0 4.812481332851e0 4.510101818003e-1 6.612820248723e-1 -1.381824263695e0 4.398420204759e-1 -8.923218555487e0 -1.836040761265e-1 -3.386451749879e0 6.570892763159e0 -1.625004440482e0 -2.604986515798e0 -4.718079226838e0 1.665972949455e0 1.920845530603e0 8.855772223885e-2 -1.625832346662e0 6.330626496587e-1 5.732353050172e0 1.335093432773e1 -2.560594362011e-2 -1.401354911285e0 4.660727655481e0 1.180080766260e0 3.689593951840e0 5.176765310375e0 1.969722380819e0 2.541155738890e-1 -5.994586388209e0 -2.443226698952e0 -1.836391671155e0 -2.498089345909e0 
5.867141139670e-2 5.964342354775e-1 -1.166746140977e0 -9.512685903477e-2 -7.480464089005e0 -2.326257582951e-1 9.995505196512e-1 -1.188202329556e0 7.850567600050e0 3.681157661146e-1 2.665001417732e0 -7.868771846247e0 5.744779277978e-1 -7.837414881857e0 -2.510590459070e0 -2.030711365369e-1 7.827566263934e0 3.695969089582e0 5.909680189575e-1 3.821166325786e0 3.282840202571e0 2.354462954282e0 2.865366818561e-1 -8.158685689579e-2 1.076229713976e0 7.244820539948e0 6.638396613736e0 1.258382790549e0 -4.760372484869e-1 9.187878306114e-2 -1.364989889445e-1 -2.239394270048e0 2.298612597490e0 2.110715508161e0 -2.617324184496e0 -2.799138942398e0 4.415447833625e-1 1.700039592135e0 -5.493022617516e-1 -1.581562013685e-2 -7.321264275719e0 -1.292208663587e0 1.194481646674e0 -3.020404512541e-1 6.511078830620e0 3.789788298210e-1 4.130280352633e0 -7.257498216921e0 3.254119462164e-1 -8.875386682958e0 -3.534209460064e0 -2.529207754438e-2 5.705318739871e0 4.344071196108e0 4.768773203347e-2 5.363431912571e0 3.982501178247e0 
2.308879241496e0 1.583756017484e-1 -2.413503227874e0 8.604689531214e-1 7.540027301093e0 4.104170830099e0 9.223367649379e-1 -3.205377236221e0 3.770279510327e-1 6.137916009363e-2 -1.993047122164e0 3.834895695314e0 2.002080262831e0 -3.171022645121e0 -1.456477385609e0 1.450122014483e0 1.600377228743e0 -1.040145812243e0 4.945641069972e-1 -5.682076373424e0 -3.778942748556e0 8.938129619229e-1 -2.262131768902e0 8.238798753939e0 9.457350318835e-1 9.759394260211e0 -8.333607141077e0 3.118742019945e-1 -1.197365483700e1 1.187863880240e0 1.570934323177e-1 8.687875620761e0 3.121423422461e0 5.056397986037e-1 6.417703007971e0 -8.401084421557e-1 -2.568954051090e0 2.171925475500e0 -5.943348541886e0 7.651077497232e-1 3.929876739925e0 4.244056648953e0 1.300997355760e0 -7.794141387552e0 3.707999283147e0 -3.393961723082e0 9.556399018117e-1 2.458549245207e0 5.976904302500e-1 1.765661088697e-1 4.103892373253e0 1.635157809689e0 -2.016856253536e0 -2.677947175632e0 1.401687914796e0 3.768540322137e0 -1.849337149060e0 1.151757387571e0 
-6.515918760484e-1 4.258310539436e-1 -6.220327016831e-3 -2.422337188153e0 6.077390150932e-1 -9.485343787409e-1 1.017403023480e0 2.101321373483e0 -2.770657715019e0 -2.521573125138e0 -4.357821997385e0 -1.219674160519e-1 -4.160249927721e0 6.536951221067e-1 1.228002671668e0 1.181625611761e0 5.384632075644e-1 -1.143331991927e0 6.929678429078e-1 -2.131761989121e0 3.053784648028e0 -6.441581324240e0 -6.714668761502e0 4.199224744815e-1 8.913962876428e0 -9.322869831946e-1 4.700725196267e-1 -3.989719837403e-1 4.554985165163e0 2.425884650567e0 2.774114810096e-2 -2.525755495508e-1 -2.461787743915e0 4.534244195832e0 -2.923028418046e0 2.238208709807e0 -3.415457325451e0 7.642221160619e-1 4.937290163377e-2 4.624927589885e-1 7.050176086436e-1 -1.879623683130e0 1.406631139557e0 -2.994149764704e0 -3.715457205899e-1 -4.514193518169e-1 -1.787151245163e0 1.594001854652e0 -6.896885575320e0 1.959424973644e0 1.375151632540e0 2.728566319510e0 4.588793121195e-1 3.159275906072e-1 -6.609043753716e-1 -2.867786105970e0 2.386627387856e0 
2.634798944460e0 -5.593004541580e0 4.923601874215e-1 5.278477977371e0 -4.030504402810e0 -4.883405027405e-2 1.948459698439e0 2.105009752135e0 1.299491257514e0 -2.846787243060e0 3.066836431814e0 -2.207216326508e0 4.323560275970e0 -4.365172787956e0 -9.872648054934e-2 -1.806006594372e0 -1.468635271716e-1 1.738429513078e-1 -2.143206215693e0 2.429633361932e0 1.074280727854e0 3.943589446213e0 -1.700207363426e0 2.630126316025e0 -1.223839830283e0 -8.642527706602e-1 7.328908875645e-1 -6.699605956328e0 2.504214539784e0 1.241020332964e0 2.430132796439e0 2.039844673790e0 1.387624978544e0 -4.927352330804e-1 -3.260070908977e0 5.415540275191e-1 -1.846939330676e0 -6.339782643430e0 9.280008680847e-2 7.037855417692e0 -1.736197127358e0 9.002847598288e-2 4.803644731757e0 -4.719451581085e0 1.766515317442e0 1.373958729711e0 4.929637116743e0 3.930634527265e-1 6.650655046917e-1 1.178977376040e0 -7.456975473133e-1 5.912346173501e0 4.065147439996e-2 -2.559924089098e0 1.538886472341e0 1.845679904144e0 -6.538679769851e-1 
-2.386661578331e-4 3.238193543527e0 -1.215998296870e0 -9.933230530425e-1 1.980173671374e0 -1.259527424491e0 2.798669121077e-1 -2.235508456130e0 -1.143916758699e0 -5.684250728629e0 3.976249122608e0 4.375241882898e-1 -2.171125463061e0 2.987448517512e0 -1.105916022527e-1 8.162016862825e-1 1.516767707138e0 1.301057340432e-1 -4.197969839857e0 -4.983062881821e-1 1.538769163075e0 4.428656661616e0 -4.000952250881e0 1.110151124241e0 1.949629368236e0 4.015408060730e0 -1.583241362880e-1 -7.031656271612e-1 1.523068084505e0 3.645645092758e-1 3.109329989992e0 4.370946165455e-1 2.025434810374e-1 1.366710837431e0 2.551218170847e0 -2.523680745138e-1 3.632680399522e-1 2.343174397571e0 -3.717480958930e-2 -6.614942472484e-1 1.951026473243e0 7.181690879999e-1 5.802395534490e-1 -1.973030498124e0 -1.171269936742e0 -5.471810115927e0 4.220350803160e0 9.474244299136e-1 -1.836262739257e0 3.502974642717e0 -1.058160026009e0 2.316448162813e0 1.055387846436e0 -6.901879158836e-1 -5.264620724758e0 7.883581660320e-1 4.263208672354e-1 
4.479473560493e0 -3.098612596572e0 1.749120916215e0 2.581362100212e0 3.815027739975e0 -1.759355244522e-1 -4.744249244425e-1 1.477461210751e0 1.946473725489e-1 4.338272633700e0 -9.692529476008e-1 1.665942716230e0 1.093384230317e0 2.231399015769e0 -8.739474656568e-1 8.500790274711e-1 2.775206488230e0 -1.689346551034e0 1.242210652453e-1 1.515912984711e0 -4.596352753392e-1 3.302984750822e-1 -1.661859248372e0 -7.268109578201e-1 -5.691845217940e0 3.217112784218e0 7.400228359841e-1 -2.067227131192e0 3.072215255875e0 -1.551708023240e-1 -8.134587081267e-1 5.390955014290e-1 -3.956402816617e-1 -5.093300809721e0 -5.414946540435e-1 1.707180788812e0 -2.933155502856e-1 -1.095979396108e0 -2.452939888406e0 1.735740987764e0 -1.433943102596e0 -8.446744328569e-1 6.462707125140e-1 -4.607427984922e0 1.137679159471e0 -1.412848445593e0 -1.576916817289e-1 -3.365645592718e-1 -1.207666441981e0 -3.618734980322e0 1.490382138936e0 -2.369654730353e0 -5.008093150367e0 1.205372325028e0 2.115086434250e0 1.456638765737e-1 -4.064279955677e-1 
7.221776105514e-3 6.193582039949e0 9.812084599743e-1 2.869695919842e0 -8.786067020901e-1 -9.239372282626e-1 2.308009888025e0 -4.140607613908e0 9.109199815411e-1 -4.288612203141e-1 -5.453925580037e-2 -5.815860222908e-1 -6.790650533188e-2 -4.002037692264e0 -5.009381803502e-1 -2.090882800239e0 5.763093146740e-1 -2.207604112195e0 1.211113439752e0 2.670433282427e-1 -2.834988577378e0 1.735491809602e0 -7.462482462939e0 2.087447545731e0 -3.280096165009e0 -1.634102297955e0 -4.807582150064e-1 1.525113422586e-1 -4.165770008561e0 1.146160730278e0 -3.680722039196e0 -3.917382522435e0 1.123933820471e0 3.274107561190e0 -6.250699666262e-1 -4.527301950668e-1 -5.770826683389e-1 5.965815284799e0 9.350987286868e-1 2.238944830219e0 1.828761384349e-1 -2.545662295522e0 3.354239227033e0 -3.721270611868e0 1.100416105349e0 1.948671510731e-1 -1.146044475144e0 -5.989107963647e-1 1.163277123147e0 -3.756309064953e0 -4.288631226428e-1 -3.041031102088e0 -7.772595513857e-1 -7.030790523742e-1 -1.761573562039e0 -9.607260190148e-1 
-1.867732346446e0 -4.820059018224e-1 -5.139736635253e0 1.532872197055e0 1.341605039249e-1 -5.344592019484e-1 -6.290688837606e-1 -1.183658658702e0 -4.713919357505e0 1.373136178596e0 -1.609441209788e0 -4.355776257018e0 7.453147150720e-1 3.047861347898e0 2.300951073015e0 -3.402785281782e-1 5.234046780569e-1 7.459608589729e0 1.146356110595e0 8.981736639700e-1 -1.216315391549e0 3.508649148441e-1 2.545488958615e0 -3.652483142731e0 -9.933206864921e-2 -1.125342569101e0 1.899782176036e-1 -2.198812371223e-1 -8.779409628132e-2 -6.831218573044e0 -3.338671421487e-1 1.654942268231e0 -5.862527991359e-1 2.836798874921e0 9.373207043584e-1 1.169939674857e0 1.332740732499e0 -1.236204394016e0 9.472182689363e-1 1.182242602063e0 -2.328348534264e0 4.735361457719e-1 6.226336888379e-1 1.251911593224e0 7.078745913051e-1 -7.345210188441e-2 -7.807328360000e-1 -7.147766092189e-1 -1.142839655233e-1 5.846095681678e0 -4.462195607445e-1 -4.082524300425e0 -2.705194723252e0 -3.581427864455e0 -5.549134050420e0 -7.461049746586e0 
-1.954097198593e-1 -4.656675489294e0 -2.925478331068e-1 2.833747355629e0 -6.586119905531e0 -2.650693284642e0 2.816937117059e0 -6.279345218543e0 -2.994366403939e0 -4.925712436256e0 -1.213070158957e0 -2.185107978145e0 -3.228120005997e0 3.461470308663e-1 -4.072353248191e0 -5.168097969297e0 -2.074031670574e-1 1.344772304124e0 -3.826021625959e0 -5.550985857503e0 -4.539972052986e0 -4.242476834319e-1 -4.162430299236e0 -3.941331266835e0 -6.202612425481e-1 -5.227123456747e0 -2.126650599761e0 -7.158809090916e0 -1.290749362092e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.058365045378e-2 3.483902493141e-2 -1.001891974515e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.335093432773e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.169073659979e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.335093432773e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025362448024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.131483507141e-1 5.456024654163e-1 3.938240436047e-1 6.648406672844e-1 4.664098388974e-1 5.723377609763e-1 2.622671581176e-1 5.131309329374e-1 5.637202225868e-2 4.800022319698e-2 3.153639673314e-3 3.212157499267e-2 5.415376995384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983098803553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980387059792e-1 5.056314872011e-1 4.574538595322e-1 7.501579319987e-1 4.696901253816e-1 4.497361549554e-1 1.851226098005e-1 5.001331000548e-1 4.337357926910e-2 2.849125985016e-2 3.581835799959e-3 3.820174677040e-2 5.348640695964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005727074122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.779911979216e-1 5.099852922534e-1 4.356388396023e-1 8.288469910515e-1 5.138890637898e-1 4.293368569683e-1 1.488011209402e-1 3.317164659414e-1 5.427434607091e-2 5.433863713796e-2 2.804984948901e-2 3.895453095900e-2 5.390388199635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008243380207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877527030223e-1 5.165739302720e-1 3.958145760498e-1 7.478472979215e-1 4.526655716082e-1 5.384658844896e-1 2.029250592453e-1 4.841098310415e-1 5.750552349348e-2 3.996859780676e-2 4.469061319276e-3 3.133878131437e-2 4.880656262318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954827934663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.626560395939e-1 5.162771830157e-1 4.839886646694e-1 7.413265173787e-1 5.104386561665e-1 4.528604924861e-1 1.286286878839e-1 3.816749839632e-1 5.135486894564e-2 4.486493608577e-2 1.027747861200e-2 2.544493913955e-2 4.503448672208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922628066254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.768461166659e-1 5.340927450781e-1 5.334367813150e-1 6.973658468953e-1 4.987490361481e-1 3.949623467674e-1 1.150286629147e-1 3.928734904351e-1 4.969812575587e-2 2.873266396682e-2 1.830854565549e-2 3.606619663618e-2 4.646750801972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937298969039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.218717141350e-1 5.768790781562e-1 3.835639054687e-1 6.188597501870e-1 4.303152622580e-1 5.075519106002e-1 1.966677915709e-1 5.411615191846e-1 7.053255444279e-2 5.240963542441e-2 2.627781022266e-2 5.236527646492e-2 5.884276092325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943289542225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786948557819e-1 5.430951624750e-1 3.636014014072e-1 7.193452441961e-1 4.602322430482e-1 5.610882720859e-1 1.704398909285e-1 4.584644612507e-1 5.030283642989e-2 4.871611546911e-2 8.900069005968e-3 2.638998045683e-2 5.401900968988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996637247983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.243137067944e-1 5.372148113980e-1 4.088106949901e-1 7.009946991328e-1 4.076023017831e-1 5.682473523291e-1 2.375664454009e-1 5.292779736102e-1 5.363817271313e-2 4.545393651079e-2 2.843667504411e-3 3.556523159043e-2 4.510825422542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976032110384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753739073430e-1 5.262087156902e-1 4.335635024458e-1 7.658231294011e-1 4.472473411979e-1 4.666410955963e-1 1.857670415384e-1 4.984866216245e-1 4.911846518431e-2 3.329562533817e-2 6.007380786249e-3 3.776233234915e-2 5.073695188848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974731857962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.538250590764e-1 5.042109645071e-1 4.203934140789e-1 7.632995503792e-1 5.297769641784e-1 4.914886531164e-1 1.279861650598e-1 3.909244506948e-1 6.448994102661e-2 3.874022135025e-2 8.520559125576e-3 3.612506831988e-2 4.495084704826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982030211673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162316186056e-1 5.448836234028e-1 4.495169038728e-1 7.496663415590e-1 4.573479312877e-1 5.139440584925e-1 1.760524194192e-1 3.173050786930e-1 6.900099839455e-2 4.600343606338e-2 3.902506811212e-2 5.269700710563e-2 5.035572666504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014163401885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.159175447389e-1 5.441272209258e-1 3.879852868768e-1 6.736437003262e-1 4.412820645268e-1 5.738484527223e-1 2.555862663428e-1 5.288016769253e-1 5.607760104832e-2 4.738986501755e-2 2.816255905015e-3 3.445401282421e-2 5.223345370489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993796592963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630292797901e-1 5.220669511639e-1 4.570502623721e-1 7.361730082103e-1 4.465249723525e-1 4.628724091085e-1 2.068418225885e-1 5.240805205276e-1 4.558918322227e-2 2.991263067062e-2 4.618589424099e-3 4.231337275243e-2 5.272359077989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963337435802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.458176668241e-1 5.412650551808e-1 4.222254724179e-1 7.689035430691e-1 5.453127168015e-1 4.423785699311e-1 1.502758261712e-1 3.314475246775e-1 5.200155158394e-2 5.677338765920e-2 2.935577287705e-2 2.900390943239e-2 4.857643917676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000226470672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743564670719e-1 5.316329376537e-1 3.996850267194e-1 7.384491068032e-1 4.591452591640e-1 5.355141300701e-1 1.940555608785e-1 4.725226865650e-1 5.706135267849e-2 3.680086449418e-2 7.305505137224e-3 4.160676162907e-2 5.209081180684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961519934294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.580327528553e-1 5.173898590786e-1 4.836750706744e-1 7.515277203494e-1 5.151292591120e-1 4.467224092437e-1 1.274985905062e-1 3.818755189641e-1 5.066282781659e-2 4.575301252106e-2 1.062666165397e-2 2.658823268019e-2 4.603801883872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937720432793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.647818050862e-1 5.304068670308e-1 5.207920084995e-1 7.338050379196e-1 4.972308504377e-1 4.036072492944e-1 1.184091252334e-1 3.888581649904e-1 4.993632521288e-2 2.863366765532e-2 1.604554433751e-2 3.748857468601e-2 4.772521240911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947899688023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.578634153439e-1 5.538470418559e-1 3.931426618982e-1 6.598878296061e-1 4.341356264712e-1 5.057695897025e-1 1.799051945913e-1 5.189852993948e-1 6.829335881220e-2 4.986117395383e-2 2.098455591796e-2 4.935962323400e-2 5.586431724138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930197822081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821365208183e-1 5.463204181244e-1 3.619337357176e-1 6.925214796837e-1 4.614797714666e-1 5.684197410665e-1 1.702104886875e-1 4.565770672458e-1 5.045379958749e-2 5.112201917095e-2 8.146940916796e-3 3.000027793877e-2 5.087556165650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005321771803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.212449395997e-1 5.401409092307e-1 4.080490023804e-1 6.885010612362e-1 4.147179078563e-1 5.640442934405e-1 2.422845431098e-1 5.420838177823e-1 5.355809043338e-2 4.121734264504e-2 2.751334012845e-3 4.004547128445e-2 4.668305879074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964504835900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971153098061e-1 5.258967758572e-1 4.639359707947e-1 7.612095146458e-1 4.336557136939e-1 4.430326897450e-1 1.624352050410e-1 5.009068433925e-1 4.815097287232e-2 3.322268226245e-2 7.014795363730e-3 3.785772440260e-2 5.007063802306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004291674973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.346856651786e-1 5.035744000889e-1 4.403597053776e-1 7.942634840395e-1 4.896402071735e-1 4.711608014010e-1 1.338749524614e-1 4.359319847361e-1 6.498277750773e-2 3.712887200226e-2 9.494061819749e-3 3.966167351156e-2 4.953308967478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957462146348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.298338506264e-1 5.299641056579e-1 4.452189990438e-1 7.381619447843e-1 4.881915245480e-1 4.918259569638e-1 1.266894291860e-1 3.996601347863e-1 6.045890199385e-2 3.179530851189e-2 1.422844809169e-2 5.245028803802e-2 4.898325411573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987755054810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.288787882067e-1 5.395004071098e-1 3.861835865448e-1 6.821536466836e-1 4.633770723040e-1 5.681647686823e-1 2.342575565943e-1 4.973748604922e-1 5.484538403087e-2 4.663548336910e-2 4.045499756036e-3 3.483131111035e-2 4.750668992568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025703420287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347654883005e-1 5.306536251473e-1 4.540029824619e-1 7.309429758506e-1 4.148560851634e-1 4.915275116199e-1 2.411858324879e-1 5.507252177976e-1 4.764191785895e-2 3.013585695957e-2 4.410333195542e-3 4.166312223036e-2 5.319247121308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948377676268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.454639900895e-1 5.449801333148e-1 4.409762218985e-1 7.061398623714e-1 5.806191567537e-1 4.638846857505e-1 1.327141373032e-1 3.450667237545e-1 5.297257875664e-2 5.291628450747e-2 1.941645743727e-2 1.917214420022e-2 4.405530013066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970014250276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694877110248e-1 5.534468768217e-1 4.056841937302e-1 6.654362516085e-1 4.518097009759e-1 5.269618206704e-1 1.776439269953e-1 4.646799947077e-1 6.542572672247e-2 3.857934887937e-2 2.449869944868e-2 6.741637173690e-2 5.894362695403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920387673662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.536896893602e-1 5.402896985095e-1 4.418003219654e-1 7.477908626265e-1 4.898886533262e-1 4.195140268366e-1 1.545234972226e-1 3.700109422527e-1 5.062366104298e-2 4.807680146470e-2 2.057850705938e-2 3.264169057484e-2 5.095932142016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962393310500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.292315291645e-1 5.509033246799e-1 5.131527987117e-1 7.450500552512e-1 4.894395146924e-1 4.560409664846e-1 1.477170240173e-1 3.183772329018e-1 5.120602372456e-2 3.844657892887e-2 2.974833772501e-2 4.499737082580e-2 4.808255339220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982724374483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.517168512348e-1 5.479495533718e-1 4.168047469019e-1 7.176618230467e-1 4.188861017019e-1 4.923583123955e-1 2.025814018543e-1 5.265074104296e-1 6.289646572030e-2 4.739901555684e-2 1.001999763939e-2 3.419548894520e-2 5.374720568478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996326437296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934921231943e-1 5.150716289944e-1 4.111560443790e-1 7.803100698424e-1 4.537786924873e-1 5.161414087270e-1 1.716459727109e-1 4.736124123303e-1 4.383043997060e-2 3.900864779945e-2 3.918450041876e-3 3.950649976588e-2 5.485404705282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968285061031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.246166393893e-1 5.313416038751e-1 4.098547282624e-1 6.920055916691e-1 3.936385424242e-1 5.760809240194e-1 2.486683865980e-1 5.090231039415e-1 5.655471769350e-2 4.854858373222e-2 3.534824537093e-3 3.051584262343e-2 4.390157226567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000351185412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203504789302e-1 5.475013541139e-1 4.154913780495e-1 7.073677384379e-1 4.515411314952e-1 5.009861918192e-1 2.324790766552e-1 5.327949982727e-1 5.092196576578e-2 3.871062735739e-2 5.891790459360e-3 4.118236629249e-2 5.513208776364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994191592935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.656398814852e-1 4.841092135920e-1 4.221284345988e-1 8.318751565411e-1 5.329355221856e-1 4.652417681614e-1 1.327973932471e-1 3.901687452144e-1 5.778672850440e-2 3.670747493251e-2 5.716763048887e-3 3.020147222692e-2 3.888303919618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030566683881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.944621819427e-1 5.059984500985e-1 4.509561624163e-1 7.954541408644e-1 4.885774563809e-1 4.876218194389e-1 1.504025178016e-1 2.924161469931e-1 6.685802207605e-2 5.116867752551e-2 4.004597278964e-2 5.270111019681e-2 5.390402535665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991789484722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891902467904e-1 5.094850975426e-1 4.141420097209e-1 7.942544720552e-1 4.173195742291e-1 5.056687597126e-1 1.793263372145e-1 5.107192329635e-1 4.493024817928e-2 3.745143971684e-2 3.276859513146e-3 3.635903109739e-2 4.966617598623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012034091985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876220116023e-1 5.126265505894e-1 4.557889169335e-1 7.525807341462e-1 3.983765036425e-1 5.125530392064e-1 1.876280343980e-1 5.227325181971e-1 4.864470836939e-2 3.726258374975e-2 3.393647287814e-3 4.126226241374e-2 5.156258144919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986714445551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.251234371906e-1 5.386610208174e-1 4.082106942023e-1 6.866154040127e-1 4.012618699672e-1 5.575986874788e-1 2.350006053693e-1 5.480383342081e-1 5.189039937643e-2 4.230386632860e-2 3.261558365952e-3 4.227253763214e-2 4.647603060148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053844474251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062667486947e-1 5.400859105074e-1 4.461394267306e-1 6.902654711551e-1 4.161409643130e-1 5.248107129110e-1 2.744338449264e-1 5.715219858942e-1 4.709792711780e-2 3.670046378592e-2 3.442479782213e-3 4.503897612890e-2 5.189956230388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064668666744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.131629910204e-1 5.347385112559e-1 4.314307461505e-1 7.025588301277e-1 4.192869842231e-1 5.222958802312e-1 2.768970046324e-1 5.779421254928e-1 4.594206830433e-2 3.687278311397e-2 2.912427895414e-3 4.610125249395e-2 5.452706180258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998698506315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.116783372594e-1 5.406010096367e-1 4.033826476098e-1 6.763785040260e-1 3.825224984527e-1 5.675206314538e-1 2.543725186736e-1 5.731804140603e-1 4.940254858668e-2 4.523306129250e-2 7.689126183200e-4 4.594916565350e-2 4.770825699172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022343321550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.082644305565e-1 5.423985821019e-1 4.168592048721e-1 6.744750090056e-1 4.011501534705e-1 5.631878701016e-1 2.668752143692e-1 5.602628372594e-1 5.302483948862e-2 4.430564791466e-2 2.542369922343e-3 4.345156983270e-2 4.554559265493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960245545522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046988197460e-1 5.284344180470e-1 4.560321618926e-1 7.780764798888e-1 4.175772045873e-1 4.207521763206e-1 1.587542732519e-1 5.225949640296e-1 4.619558285588e-2 2.625075098115e-2 7.495164663633e-3 3.917443713126e-2 5.420911212631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004787537887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.356919613619e-1 5.460557792575e-1 4.308741512404e-1 7.182758173483e-1 3.937540871728e-1 5.181732648808e-1 2.212145136915e-1 5.516787021643e-1 4.830349184867e-2 3.283026185940e-2 6.759295492115e-3 4.326987295623e-2 5.790633861343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015683731701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.198692876802e-1 5.380217305205e-1 4.653470655618e-1 7.213434005161e-1 4.194325013705e-1 5.035703034758e-1 2.276439610869e-1 5.371697709950e-1 4.921729278225e-2 3.034692799172e-2 5.309314837820e-3 4.814735023124e-2 5.026482465132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942408982405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894440238423e-1 5.414985462087e-1 4.470586994484e-1 6.967705493472e-1 4.140280486644e-1 4.960244997172e-1 1.563796999494e-1 4.998875280770e-1 5.227736849115e-2 5.068503856405e-2 9.667802569834e-3 3.293380160841e-2 5.575337591685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995022568019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053519507473e-1 5.261145243198e-1 4.870138017869e-1 8.119328949242e-1 4.340471696083e-1 4.030818668649e-1 1.563467825433e-1 4.945415519829e-1 4.637914747813e-2 2.550700233603e-2 9.033574288804e-3 4.019893530961e-2 5.547336582852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991638222278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065690320721e-1 5.038073052078e-1 4.220310234438e-1 8.082057027173e-1 4.202569269734e-1 4.908992063107e-1 1.673932416207e-1 5.037725364850e-1 4.454194946301e-2 3.650828600664e-2 3.704705102089e-3 3.530889809745e-2 4.863940877814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982378300417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864983202690e-1 5.147482797045e-1 4.287017207105e-1 7.545314005443e-1 4.010894662494e-1 5.189939414672e-1 1.810934027915e-1 5.179408789531e-1 4.750803540290e-2 3.814433124893e-2 3.898412110111e-3 3.917760718218e-2 5.005250378376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016673934921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.236342084693e-1 5.373948297669e-1 4.436088114920e-1 6.999149588691e-1 4.158327553465e-1 5.340263821526e-1 2.305440013600e-1 5.431237268534e-1 5.037547306992e-2 4.002176444298e-2 3.307628451363e-3 4.918825218791e-2 4.570114245941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.065828867177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.108595301687e-1 5.318671424877e-1 4.535287410592e-1 7.322895597739e-1 4.123918895197e-1 5.094005895516e-1 2.816454207181e-1 5.568305172213e-1 4.541617938419e-2 3.386767853317e-2 3.883656071107e-3 4.378117079383e-2 5.006679189503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059306652653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069780592134e-1 5.354720196697e-1 4.261254696922e-1 7.127449120341e-1 4.114903517957e-1 5.325156796821e-1 2.805352342167e-1 5.727300627662e-1 4.636342140691e-2 3.505036494468e-2 2.122107658694e-3 4.393297947230e-2 5.324599010073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992616975213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024120178343e-1 5.455560287867e-1 4.009161860326e-1 6.559327659853e-1 3.856918641668e-1 5.721464052073e-1 2.584011376405e-1 5.763873642528e-1 5.002045674299e-2 4.762492135329e-2 9.705857992263e-4 4.933815644016e-2 4.721908497123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030862873592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011958704261e-1 5.466570322535e-1 4.214209453262e-1 6.638543581314e-1 4.111166605110e-1 5.588140967863e-1 2.746935472273e-1 5.580419721579e-1 5.242159880971e-2 4.374523102913e-2 3.145110477353e-3 4.957596120122e-2 4.618048925484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950358689401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138497635110e-1 5.293699517208e-1 4.590356751108e-1 7.837608769660e-1 4.424555469178e-1 3.955815835453e-1 1.583476275984e-1 4.919501375429e-1 4.398230476780e-2 2.689415299148e-2 9.837791259526e-3 3.925458748036e-2 5.603868998894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966729348578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696625071852e-1 5.440749839703e-1 4.328890943932e-1 7.239918170338e-1 4.102414897776e-1 4.826301465685e-1 1.815795538544e-1 5.345766733340e-1 5.003004238367e-2 3.473460970869e-2 6.540802824863e-3 4.156456073028e-2 5.421306681386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012546078681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.258319025494e-1 5.385679922351e-1 4.723891027416e-1 7.227087716974e-1 4.091016709576e-1 4.995450092549e-1 2.181470630210e-1 5.445356102613e-1 4.962037982641e-2 3.100602339239e-2 4.416689992031e-3 4.780260507899e-2 4.887325767291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954628529405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888845347525e-1 5.371753365877e-1 4.506169871081e-1 7.113901740766e-1 4.174775684559e-1 4.988418485217e-1 1.601401845160e-1 4.967105733836e-1 5.062354873890e-2 4.736914529736e-2 6.965993057500e-3 3.607242810849e-2 5.236020680011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992435388667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806125156303e-1 5.289635174827e-1 4.500326647838e-1 7.871858297072e-1 4.044884655491e-1 4.382386527605e-1 1.806835796283e-1 5.418006935292e-1 4.955253401201e-2 2.835152676352e-2 5.561415340963e-3 4.271129952065e-2 5.425269395898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934847913153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971437364918e-1 5.403121243438e-1 4.354458870837e-1 7.280357050106e-1 4.046422455107e-1 4.729033531380e-1 1.538805809596e-1 5.219088415194e-1 4.919601368147e-2 3.287789245246e-2 8.229223167066e-3 3.923772454771e-2 5.103458524718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962873412920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825930440269e-1 5.291436607489e-1 4.173803379785e-1 7.360516783978e-1 4.139296213480e-1 5.282383932101e-1 1.709667490445e-1 5.015101129203e-1 4.895704978107e-2 4.585530550927e-2 5.935442514375e-3 3.113075725285e-2 5.118126018775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032870040511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.189066356906e-1 5.378848253382e-1 4.646265793909e-1 7.152149440655e-1 4.012777789360e-1 5.202985558984e-1 2.332757996295e-1 5.575909194733e-1 5.052169173727e-2 3.616109711891e-2 3.001341444830e-3 4.626141555713e-2 4.784845623062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028404539749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.066140550058e-1 5.427817346692e-1 4.366355302165e-1 6.751204494068e-1 3.916694277197e-1 5.263466508183e-1 2.714153126725e-1 5.844180902736e-1 4.793568773573e-2 3.692066043861e-2 2.721591233443e-3 4.923468437294e-2 5.659066518609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036655832928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.173377372995e-1 5.327360342835e-1 4.157435116982e-1 7.009381489341e-1 4.333630368934e-1 5.312343904155e-1 2.623411756799e-1 5.574159124322e-1 4.561294776773e-2 4.204470170984e-2 2.330807660787e-3 4.407732420525e-2 5.148010394835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027943994293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008572812940e-1 5.404134422765e-1 4.276324960212e-1 6.683696446005e-1 4.060162194347e-1 5.572004829350e-1 2.807405501081e-1 5.590140397492e-1 4.777137303842e-2 4.265848809284e-2 1.831029649842e-3 4.506113008595e-2 5.037781700715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002797239391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.076430472781e-1 5.457645340578e-1 3.899445409293e-1 6.797925126137e-1 4.454078271764e-1 5.586633791324e-1 2.624209053934e-1 5.238704089336e-1 5.370517178969e-2 4.682881771829e-2 4.578105377651e-3 3.666504993490e-2 4.751293905548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931852722192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144386357460e-1 5.661663102848e-1 4.916820720894e-1 7.231242436830e-1 4.643195961552e-1 4.678246106553e-1 1.567845786369e-1 3.378542597224e-1 5.333929182324e-2 3.809269826406e-2 2.843846511025e-2 4.309753637458e-2 4.669042364741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975875004795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.324525319582e-1 5.462899817792e-1 3.872247376792e-1 7.367313207650e-1 3.871794445661e-1 5.193417745578e-1 2.205339887433e-1 5.540029412552e-1 4.698078165489e-2 2.830199724328e-2 7.081904523568e-3 4.576224881390e-2 6.399135125549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034571454553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.327928258419e-1 5.375847549158e-1 5.036434655355e-1 7.196654826990e-1 4.199885451816e-1 4.678562057259e-1 2.333203966129e-1 5.256281664617e-1 5.003284090131e-2 3.277636297276e-2 7.941773512165e-3 4.888314589516e-2 5.445748829767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.891212064184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.513991096403e-1 5.934306570791e-1 3.756948857603e-1 6.826618494748e-1 4.330538495583e-1 4.535797799159e-1 2.015425111282e-1 4.579133184060e-1 6.536176528778e-2 6.349289982536e-2 2.487179473785e-2 3.660761584462e-2 5.160202752590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998301134439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.556528259333e-1 5.423703976404e-1 4.392995893565e-1 7.418890787366e-1 4.162410992271e-1 4.974264241184e-1 2.042300744696e-1 5.168078149516e-1 5.253396385176e-2 3.366687180585e-2 7.414179281688e-3 3.884645978876e-2 5.192235527706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952401250078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905958493475e-1 5.389681404000e-1 3.969311209187e-1 7.416414147835e-1 4.932481800347e-1 5.289047091987e-1 1.705414578376e-1 4.135432079990e-1 5.349781562017e-2 4.486656003019e-2 9.550738360605e-3 2.413808279382e-2 4.597397275351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987114884854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.281658287743e-1 5.092235609095e-1 4.368297504338e-1 7.648684027854e-1 4.720082021806e-1 4.919871644980e-1 1.342608344672e-1 4.658770858790e-1 5.386521061830e-2 3.357456485107e-2 5.967391952000e-3 4.100195226372e-2 4.948493524085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971526847135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.096251420124e-1 5.132692438731e-1 4.441741893236e-1 7.848080571640e-1 4.262521084747e-1 4.644422276041e-1 1.617564674785e-1 5.004869963382e-1 4.897982669451e-2 3.036922821037e-2 4.741875164326e-3 3.469270625031e-2 4.792877854734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938683379009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961607554155e-1 5.435730024918e-1 4.486207178027e-1 6.890023285790e-1 4.333736316292e-1 5.001499869875e-1 1.550738302881e-1 4.820253184166e-1 5.068276537002e-2 4.811687104358e-2 8.225448036206e-3 3.272262200143e-2 5.095610094712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968920308400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.353327749183e-1 5.231671956592e-1 4.662539284617e-1 6.783991784882e-1 4.599363647071e-1 4.777647925089e-1 1.617282255652e-1 4.325215791460e-1 7.414792063573e-2 3.664517593194e-2 1.996255520809e-2 4.814303932609e-2 5.491757784360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990410941708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.401571765898e-1 5.351332822589e-1 4.490636217471e-1 7.086843037067e-1 4.979845846002e-1 4.198461039742e-1 1.671491251587e-1 4.278527920615e-1 6.169635761232e-2 4.390501106389e-2 3.514236719699e-2 4.697458029316e-2 5.682163544471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916607228466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918710808101e-1 5.700775603954e-1 4.728098969159e-1 6.930624037242e-1 4.485995225174e-1 3.599658861739e-1 1.670851344064e-1 5.013178845981e-1 4.871343857129e-2 3.341806795477e-2 2.022166308762e-2 5.314746162676e-2 5.631722768447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041108489964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.294822423310e-1 5.388864945457e-1 5.052186614779e-1 7.323143515755e-1 4.466955998726e-1 4.769824753676e-1 2.380353668107e-1 4.986269349852e-1 4.946402170815e-2 3.388920031482e-2 9.108372937211e-3 3.869773939071e-2 4.370702864669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960382094454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.284374270834e-1 5.350665523262e-1 4.393900733846e-1 6.607756261486e-1 4.717699893391e-1 5.021277191933e-1 1.619448820850e-1 4.280475380882e-1 7.101467265855e-2 3.835970103128e-2 2.086244494222e-2 4.814325559294e-2 5.444221258039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961897936005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791711608139e-1 5.472444819112e-1 3.913100721855e-1 7.388827127855e-1 5.324757371283e-1 5.349521488849e-1 1.721427788450e-1 3.741483607547e-1 5.490867703256e-2 5.747825528249e-2 1.356770880119e-2 1.964947673413e-2 4.596636484534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035954090514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.163677244106e-1 5.316091366434e-1 4.335828514741e-1 7.139027344088e-1 4.170897562090e-1 5.236434342303e-1 2.717737303864e-1 5.482698197893e-1 4.432655975775e-2 3.782269191170e-2 3.004824618983e-3 4.492890689507e-2 4.963191977844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034452099368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956623526147e-1 5.486712192980e-1 4.183406523090e-1 6.679524665883e-1 4.217352051678e-1 5.582502087618e-1 2.748559362489e-1 5.557667939955e-1 5.159551897059e-2 4.472005150443e-2 3.029543759172e-3 4.647615682275e-2 4.739599332668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937407119049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897645332625e-1 5.565557455084e-1 3.971940627070e-1 7.117191731403e-1 5.398028784097e-1 5.188569325901e-1 1.705497418828e-1 3.549037502466e-1 5.547215930216e-2 6.141680484922e-2 1.684372207960e-2 1.912959897153e-2 4.519801609960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995388039598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.477253812304e-1 5.239331583459e-1 4.583157171364e-1 7.050364190396e-1 4.862777173429e-1 4.698268899055e-1 1.642579884233e-1 3.989206117803e-1 6.978543389738e-2 3.761859058401e-2 3.086407859763e-2 4.966282050033e-2 5.316323281401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958369528095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.220235787621e-1 5.218503204001e-1 4.745190892401e-1 8.014077470736e-1 4.443332801390e-1 3.789797324380e-1 1.535833357972e-1 4.901213538796e-1 4.434797017050e-2 2.541896953668e-2 9.615058434737e-3 3.838667838691e-2 5.378241383624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962786858184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080825156091e-1 5.271269856500e-1 4.501567415406e-1 7.165298710285e-1 4.431037834254e-1 5.033783686390e-1 1.494899996909e-1 4.800410201992e-1 4.931992176222e-2 4.438393332172e-2 6.029477088775e-3 3.553620336644e-2 4.960803686220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980460816833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.519004923550e-1 5.227455538055e-1 4.577726539714e-1 7.079640223119e-1 4.799723676213e-1 4.702470927250e-1 1.527193985798e-1 4.027753460745e-1 6.926118215678e-2 3.641022796321e-2 2.650163484792e-2 4.854036657344e-2 5.365047784735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954429130893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190574977690e-1 5.365813631442e-1 4.289626314109e-1 6.880905708654e-1 4.657870833655e-1 5.209930972702e-1 1.517687056481e-1 4.216393952136e-1 6.806063277933e-2 3.756739784351e-2 1.353173006388e-2 4.755554891289e-2 5.483347660647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994151969846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734402876455e-1 5.263197977645e-1 4.293987714142e-1 7.900543056556e-1 4.065267359903e-1 4.694699067901e-1 1.883977100179e-1 5.359371557190e-1 4.821414576528e-2 2.988364405801e-2 4.510800845595e-3 3.976170838488e-2 5.223699979508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019664351230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.134830565003e-1 5.423492489186e-1 4.662167537340e-1 6.875279099899e-1 4.116383738184e-1 5.203872973714e-1 2.457347496542e-1 5.492239803609e-1 4.925260055477e-2 3.681153075671e-2 4.456885954003e-3 4.681865113128e-2 4.576331248578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953092392242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167021907646e-1 5.380245530695e-1 4.638878504728e-1 6.721367430372e-1 4.437339174017e-1 4.849004708265e-1 1.560202835741e-1 4.538023727954e-1 6.774386569398e-2 3.589964210170e-2 1.404634148100e-2 5.087121032389e-2 5.532295069959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936416116654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731406591047e-1 5.634987817777e-1 3.965634847645e-1 7.024903296498e-1 5.251227797399e-1 5.257416036681e-1 1.739226695942e-1 3.778999707097e-1 5.396372026922e-2 5.970901168046e-2 1.591867981711e-2 2.117801359055e-2 4.726641228794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046172610824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.091676235042e-1 5.390301412455e-1 4.475674977982e-1 7.170047380867e-1 4.231106179723e-1 5.075436939618e-1 2.698140661414e-1 5.528772899496e-1 4.502144793509e-2 3.485995724009e-2 4.065143824157e-3 4.550795746868e-2 5.060243569632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010616830198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.093559310508e-1 5.443137338970e-1 4.351292091078e-1 6.961625353811e-1 4.055174644454e-1 5.370244729799e-1 2.589319528779e-1 5.354595557478e-1 5.562018493376e-2 4.620961816535e-2 3.943248027932e-3 3.793540361667e-2 4.501351996703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953616528362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799565258402e-1 5.443174634533e-1 3.773332801475e-1 7.264521401477e-1 4.844907120106e-1 5.471548125532e-1 1.735880025355e-1 4.406190643663e-1 5.229361297400e-2 4.387367618953e-2 8.784806018802e-3 2.675347204354e-2 4.799896008196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021469041041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.306832795332e-1 5.233506250553e-1 4.732235642073e-1 7.359079875564e-1 4.653862068943e-1 3.892767721000e-1 1.778990372958e-1 4.674625539474e-1 6.552369929398e-2 4.468496905584e-2 3.734324151075e-2 4.997749036916e-2 6.074961422124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921953750889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.390793038612e-1 5.486794037613e-1 4.887285569482e-1 7.510998357104e-1 4.586613829003e-1 2.985450572353e-1 1.478419063183e-1 4.867635714748e-1 4.668710552942e-2 3.053857644553e-2 2.080717371184e-2 4.853309879540e-2 5.598877819722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946200995913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769531209098e-1 5.500188468750e-1 4.517009477891e-1 6.976459559827e-1 4.284911906753e-1 5.001148837679e-1 1.679022551409e-1 4.800668290592e-1 5.349173317807e-2 4.887243715402e-2 8.421875764295e-3 3.308475947654e-2 4.943616014058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963053915983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627462967172e-1 5.516691640309e-1 4.382787063783e-1 6.884320064560e-1 4.444525763754e-1 4.921622172122e-1 1.698085164093e-1 5.166170946142e-1 5.492815937983e-2 4.260533512400e-2 1.026588465735e-2 3.890618472349e-2 5.218177390494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002402400250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.096243022732e-1 5.138697052191e-1 4.276031906037e-1 7.747833431546e-1 4.504785487968e-1 4.991060114499e-1 1.549082930745e-1 4.735058841084e-1 5.818198429541e-2 3.530386865130e-2 7.540695956084e-3 4.381029051633e-2 5.368628215101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975995636360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011813098070e-1 5.220901696138e-1 4.511024332156e-1 7.633103324895e-1 4.123974760038e-1 4.705603229099e-1 1.635424618358e-1 5.156648019642e-1 5.208650832289e-2 3.504962746205e-2 4.114201648160e-3 3.743173130169e-2 4.746425978579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013927111665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.315036769722e-1 5.351784564983e-1 4.674612758596e-1 7.213337952629e-1 4.137391149881e-1 5.051267904457e-1 2.261626226998e-1 5.396000374997e-1 4.810756237005e-2 3.166705420554e-2 4.485871160585e-3 4.238748251562e-2 4.717337118711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995787470488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059582576096e-1 5.119357890355e-1 4.279149843883e-1 7.737500863003e-1 4.581305476066e-1 4.945535134411e-1 1.527299374720e-1 4.954952174740e-1 5.038560452978e-2 3.565657615863e-2 4.775327286073e-3 3.593053715293e-2 4.857109203313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973644758979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034902252247e-1 5.153153425765e-1 4.111798321148e-1 7.611246958509e-1 4.610770560897e-1 5.260932510218e-1 1.658704134041e-1 4.599286985111e-1 4.720495256024e-2 4.019225551811e-2 4.537199971743e-3 2.989506302117e-2 4.773577311362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018594359211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.087833034834e-1 5.434759106633e-1 4.090013184294e-1 6.939145483549e-1 4.161248032987e-1 5.462842983899e-1 2.507087781931e-1 5.677545429405e-1 4.774044032172e-2 3.870235300905e-2 1.668357313150e-3 4.285770982900e-2 5.157799498462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004726817894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.091244481112e-1 5.473145375187e-1 4.067081695574e-1 6.774212462875e-1 4.086816309010e-1 5.658156983832e-1 2.457008790517e-1 5.566195839958e-1 5.168020559072e-2 4.546168930345e-2 1.809294330356e-3 4.060413111753e-2 4.778530374563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024521765097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478634782385e-1 5.302024473668e-1 4.988526289250e-1 7.353972193050e-1 4.376036128677e-1 4.652262555589e-1 2.191064090844e-1 5.213861490230e-1 4.521780269907e-2 2.670228809007e-2 7.293685358740e-3 4.050342137194e-2 4.916636720736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001787793143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.187392781085e-1 5.420425151963e-1 4.267276663972e-1 6.896834182687e-1 4.028449838927e-1 5.321439998695e-1 2.496818942070e-1 5.594218402669e-1 4.615583215055e-2 3.679301336810e-2 3.320541604301e-3 4.373989779691e-2 5.049291201650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020633814698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.495208990935e-1 5.346973624747e-1 4.162985056586e-1 7.432576781005e-1 4.590126161857e-1 5.344300467677e-1 2.024715231937e-1 4.987478793233e-1 4.939342799525e-2 4.272870843001e-2 6.561851880881e-3 3.399431049824e-2 4.951900509605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.895423658442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.515099209653e-1 5.766010941443e-1 4.205105546699e-1 6.331479139514e-1 4.518158331298e-1 5.078015265794e-1 1.907268897087e-1 4.645515099683e-1 4.844279354150e-2 4.135416861918e-2 2.777295062623e-2 3.263309751006e-2 4.855540502812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951724075385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600497680527e-1 5.470093239259e-1 4.309758784474e-1 6.738062817341e-1 4.071162462720e-1 5.215238637551e-1 1.935964058214e-1 5.254606813793e-1 5.106790708595e-2 4.819077831618e-2 9.861151866772e-3 3.618134835599e-2 4.688444037234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972014543776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592172115819e-1 5.573459994770e-1 4.592428329666e-1 7.073900306003e-1 4.353148951619e-1 4.755749366848e-1 1.719415673042e-1 5.213480071965e-1 4.745945152859e-2 3.394963625746e-2 1.103830091440e-2 4.073537170750e-2 5.145630239440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919013560446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.208255391751e-1 5.454769260066e-1 4.557977053567e-1 6.563814782254e-1 4.798501346390e-1 4.853001881929e-1 1.401331580838e-1 4.509076812147e-1 4.935032229661e-2 3.569915068220e-2 2.046299814184e-2 3.334952725084e-2 4.547875118027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982850352843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953630029743e-1 5.367083662942e-1 4.692481670705e-1 7.461452729277e-1 5.058512352412e-1 4.786743358851e-1 1.478809273831e-1 4.316027050425e-1 4.915732850056e-2 4.090176027684e-2 1.179666311400e-2 2.571500765535e-2 4.380558047732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991800944846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.106654989823e-1 5.461644024950e-1 4.122609906949e-1 6.869315999161e-1 4.124504378852e-1 5.468773162862e-1 2.463929278799e-1 5.475509748292e-1 4.805817894168e-2 4.251141359601e-2 3.791139296467e-3 4.057141149674e-2 4.757465254593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977216361989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029619810902e-1 5.157979126554e-1 4.414906335431e-1 7.683454979016e-1 4.459509154107e-1 4.813957395703e-1 1.689593856839e-1 4.842645613962e-1 4.564540364712e-2 3.150117717184e-2 8.504048045000e-3 3.559127168076e-2 4.680783419244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972609425284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.240129205960e-1 5.128682094370e-1 4.450937107504e-1 7.505194962419e-1 4.703187837328e-1 4.885549640225e-1 1.420607256739e-1 4.666685941054e-1 4.715657300771e-2 3.224338152755e-2 1.063029679601e-2 3.629878032798e-2 4.618298906492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986757598234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028509853633e-1 5.123042156197e-1 4.259611863283e-1 7.368687056015e-1 4.455148311848e-1 5.050736307165e-1 1.838048770152e-1 5.030003409700e-1 4.749552749126e-2 3.468748629260e-2 8.925971173498e-3 3.325914879038e-2 4.701069168688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010746370016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.420736391600e-1 5.333099134393e-1 4.730955378094e-1 7.412601498717e-1 4.167594832058e-1 4.898378613249e-1 2.036419477706e-1 5.382426077141e-1 4.775202582166e-2 2.841420100742e-2 4.854038538742e-3 4.142691296710e-2 5.007805138546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014575354805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.234380230899e-1 5.379836745184e-1 4.174718118674e-1 7.276902104058e-1 4.025168131818e-1 5.381880946348e-1 2.371379539009e-1 5.551444996315e-1 4.737297852501e-2 3.460050147637e-2 2.034324288619e-3 4.100856791379e-2 4.998790137046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971103374877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663533212699e-1 5.284989400009e-1 3.956702940333e-1 6.970565542235e-1 4.264299151306e-1 5.461690038740e-1 2.060044996378e-1 5.244761727791e-1 4.773791485867e-2 4.252839278692e-2 5.944516521361e-3 3.601998601339e-2 4.821386374705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994217969782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884310909865e-1 5.196627942571e-1 4.305290826930e-1 7.436406244066e-1 4.342950052985e-1 4.993709244535e-1 1.815698789364e-1 5.201074184443e-1 4.655385863492e-2 3.516180539259e-2 9.169577650753e-3 3.609335591097e-2 4.963255271717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976758957178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.521079922361e-1 5.435373179656e-1 4.357878286241e-1 7.085706110460e-1 4.133704090735e-1 5.253790381565e-1 1.983033199963e-1 5.165859529695e-1 5.036019558835e-2 4.424071967100e-2 1.006787677273e-2 3.153987575655e-2 4.690781932130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965790549701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719268850657e-1 5.381869317670e-1 4.317257315215e-1 6.960549216307e-1 4.121494881167e-1 5.107646741794e-1 1.886668319885e-1 5.337745383482e-1 4.805778380095e-2 3.488440039866e-2 9.289291152555e-3 4.063992616198e-2 4.966914556889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977653392905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971642696505e-1 5.209813132008e-1 4.307953176985e-1 7.379043149258e-1 4.362197982703e-1 5.061377937916e-1 1.732690619474e-1 4.987631151412e-1 4.921966682054e-2 3.123292325989e-2 9.422677343380e-3 3.933281729367e-2 4.721032356177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953821206727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909194518113e-1 5.421961596973e-1 4.387110669845e-1 6.996379779844e-1 4.872457166374e-1 4.983585168320e-1 1.554591849131e-1 4.649239102413e-1 4.757509379419e-2 4.065258469104e-2 1.224671151751e-2 3.026641827745e-2 4.562841334535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000637604207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.178475606325e-1 5.417607016466e-1 4.208661187549e-1 6.858084158155e-1 4.136784968647e-1 5.479302950269e-1 2.519896313047e-1 5.376978218675e-1 5.167664154164e-2 4.461713638352e-2 3.889148522023e-3 3.642616655302e-2 4.644946929358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929861919435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678051512837e-1 5.606044735733e-1 4.348153484450e-1 6.837092675760e-1 4.380013869493e-1 4.841602118017e-1 1.650713937923e-1 5.149523523885e-1 4.558493970724e-2 3.621847570139e-2 1.325762720445e-2 3.580246776844e-2 4.987882324368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946125005406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960565815771e-1 5.466775605140e-1 4.500634122354e-1 7.010456294905e-1 4.537913772707e-1 4.844089899572e-1 1.473407713507e-1 4.833536319460e-1 4.745099881228e-2 3.403960097190e-2 1.804695947956e-2 3.667097712853e-2 4.717851467175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983015138799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985808564537e-1 5.217251408834e-1 4.337607010709e-1 7.383400130740e-1 4.535491932498e-1 4.957914908622e-1 1.757775266253e-1 4.914240268684e-1 4.649722055527e-2 3.630000723087e-2 1.160073577234e-2 3.087897432415e-2 4.878925182845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043918862951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.463464362138e-1 5.328648177941e-1 5.220970479626e-1 7.418001796543e-1 4.500564157396e-1 4.537787870064e-1 2.139822271412e-1 5.096024737762e-1 4.811772530681e-2 2.928064612367e-2 8.677646341306e-3 3.857887452606e-2 4.873558536469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006377244899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.254096691026e-1 5.380544254086e-1 4.125302938483e-1 7.236549968189e-1 4.095397410779e-1 5.391558363150e-1 2.353405800665e-1 5.468413643731e-1 4.704392293744e-2 3.689258681559e-2 2.491023905716e-3 4.088358180769e-2 4.853922242178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980135995298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.613064963581e-1 5.286259711923e-1 3.967300826200e-1 7.034929613550e-1 4.260260664951e-1 5.470548510797e-1 2.063199141064e-1 5.269069857899e-1 4.838279372263e-2 4.435921223313e-2 5.139473109829e-3 3.787621222868e-2 4.791497500772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993200483229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016421025920e-1 5.103113109061e-1 4.386259930816e-1 7.415771528471e-1 4.426367177424e-1 5.017073727944e-1 1.923959206725e-1 4.941229767875e-1 4.766228686559e-2 3.448566225575e-2 8.935974876180e-3 3.329171104730e-2 4.580530076065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957090832227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644946502895e-1 5.512573031512e-1 4.403439530064e-1 6.942367890433e-1 4.260451399747e-1 5.143261604060e-1 1.764949445639e-1 5.063227357022e-1 5.020502947676e-2 4.342357757143e-2 1.135320502352e-2 3.178986607075e-2 4.679747794720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926857603680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.518712039067e-1 5.686463748481e-1 4.254973755571e-1 6.618979494909e-1 4.290368297892e-1 5.068828857571e-1 1.811381643286e-1 5.132746946945e-1 4.817130175210e-2 3.423771258610e-2 1.402545817690e-2 4.295504752804e-2 4.922260526424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969551161001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971966183390e-1 5.337893552097e-1 4.475505476782e-1 7.447762144432e-1 4.680950346250e-1 4.773151535340e-1 1.419078251502e-1 4.824676553602e-1 4.680736689747e-2 3.167208230037e-2 1.209585766504e-2 3.807633999148e-2 4.780110980740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960743941562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144032804259e-1 5.255489624602e-1 4.572863392291e-1 7.204136876114e-1 4.785036640451e-1 4.823928104130e-1 1.499673907210e-1 4.624175850224e-1 4.690787058887e-2 3.870633695902e-2 1.089697157127e-2 2.831003959459e-2 4.498900291978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009304931096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.178150950278e-1 5.409833785977e-1 4.145712521658e-1 7.032731398468e-1 4.192414883152e-1 5.471654327671e-1 2.490960188782e-1 5.417874447790e-1 4.872453342343e-2 3.905184379525e-2 3.780904207318e-3 3.624305850893e-2 4.757134078328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959685514550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988441490602e-1 5.271252778891e-1 4.441047504593e-1 7.316868557308e-1 4.428707441563e-1 4.793314538647e-1 1.643506222105e-1 4.984491162425e-1 4.525826798581e-2 3.087216611810e-2 9.994349890610e-3 3.864463306298e-2 4.815312787953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976158009894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.317186659344e-1 5.099190181750e-1 4.609093507708e-1 7.602003824400e-1 4.664387794020e-1 4.707602975044e-1 1.335901709623e-1 4.747322569523e-1 4.574887322323e-2 2.863066960357e-2 8.971250850933e-3 3.721495120446e-2 4.732334287020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981533958619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780104099032e-1 5.224061632925e-1 4.152254177944e-1 7.138120563992e-1 4.351901642629e-1 5.238103390552e-1 2.028224048683e-1 5.147432300086e-1 4.640805677481e-2 3.512958546569e-2 7.644233416814e-3 3.611023315906e-2 5.022166421862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950721437231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636338803691e-1 5.732526804050e-1 4.654881432209e-1 6.816421333168e-1 4.693013634567e-1 4.663858751162e-1 1.595846769161e-1 4.896446230825e-1 4.483324041919e-2 3.538397095792e-2 1.889843363195e-2 3.397348304577e-2 4.869893329321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995803019216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717562040209e-1 5.297639393776e-1 4.535224045943e-1 7.381222550958e-1 4.403575842972e-1 5.041816230632e-1 1.835766802041e-1 4.990696194102e-1 4.984523280315e-2 3.657518124367e-2 8.658884124425e-3 3.350451327241e-2 4.686889770902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971047171576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.441863621829e-1 5.345255257353e-1 4.207555209986e-1 7.078662370459e-1 3.922017174871e-1 5.283889700008e-1 2.186935531465e-1 5.531169287327e-1 4.548965150325e-2 3.221534478104e-2 5.153624619720e-3 3.932720322501e-2 4.912653211675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002024316868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.268767912658e-1 5.387259068675e-1 4.266496240864e-1 7.216447956087e-1 3.909682260381e-1 5.324642522668e-1 2.272593007292e-1 5.610740791426e-1 4.577162014970e-2 3.640616279433e-2 1.688776736346e-3 4.161941263085e-2 5.087536855162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007067322757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686188943420e-1 5.224846389989e-1 4.778665398072e-1 7.355992822063e-1 4.377162039394e-1 4.784595468108e-1 2.063742668418e-1 5.153067327419e-1 4.439767504055e-2 2.991324747619e-2 5.768535159814e-3 3.636092108122e-2 4.820083831097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988460792778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726940744908e-1 5.208125303793e-1 4.500492979640e-1 7.144328550024e-1 4.277129320063e-1 5.216824164145e-1 2.034386941706e-1 5.046677779380e-1 5.025139988767e-2 3.941213425716e-2 4.857724044730e-3 3.461709134457e-2 4.383186487790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011738664991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.268182004297e-1 5.379404232587e-1 4.354392178135e-1 7.200071767733e-1 3.949603970110e-1 5.425202622345e-1 2.220976105962e-1 5.526228851767e-1 5.085740899899e-2 3.898972948946e-2 1.435570892835e-3 4.083652839489e-2 4.721325392153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011586596646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.575008447189e-1 5.235060585455e-1 4.613468675270e-1 7.544200051980e-1 4.047704095738e-1 4.872569688524e-1 2.070818684624e-1 5.448657415925e-1 4.569644550206e-2 2.789147342099e-2 4.230070668020e-3 4.066898276431e-2 5.235085982019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985156499026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821041559814e-1 5.312549126068e-1 4.674477847722e-1 7.367084107551e-1 4.497610526620e-1 4.776028501397e-1 1.748265274551e-1 4.921187125593e-1 4.689658681123e-2 3.362114353066e-2 9.823173880970e-3 3.621490589880e-2 4.677628197300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992808136091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.391059190830e-1 5.346983544331e-1 4.183771512078e-1 6.968461622438e-1 4.264034096040e-1 5.442049005281e-1 2.305326008357e-1 5.277635648424e-1 5.058313492748e-2 3.842887337091e-2 4.815032997940e-3 3.442790808564e-2 4.662112393086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987443785842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.315017461730e-1 5.382640272432e-1 4.067525486333e-1 7.102444224819e-1 3.972630998327e-1 5.527105325105e-1 2.189389939113e-1 5.502161793017e-1 4.949553576895e-2 4.023292570721e-2 1.562550654074e-3 4.126052526024e-2 4.900069836435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033409411895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.180998854143e-1 5.391504599986e-1 4.215401398449e-1 7.066175000211e-1 3.977969989668e-1 5.562987092596e-1 2.478920631391e-1 5.635395626566e-1 5.056060069734e-2 4.023787050982e-2 1.610764039417e-3 3.941663458389e-2 5.064822276324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931899754668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799614642416e-1 5.615192008404e-1 4.607981676743e-1 6.753393560182e-1 4.624984534220e-1 4.889700257239e-1 1.584285783442e-1 4.657526702613e-1 4.728487452488e-2 3.429933237655e-2 1.765810705381e-2 3.478678575107e-2 4.460273843613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955301086312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910457127590e-1 5.587623968244e-1 5.015115500342e-1 7.033581612166e-1 4.658518874005e-1 4.473019449533e-1 1.391759916749e-1 4.730462035408e-1 4.671198027761e-2 3.314006545761e-2 1.681803245820e-2 3.246195563667e-2 4.611520407847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973288842308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797052822894e-1 5.202588712877e-1 4.622946755328e-1 7.250868606886e-1 4.174765911116e-1 4.672833840288e-1 1.926950921320e-1 5.399402161215e-1 4.145078107138e-2 2.821390425899e-2 5.731002210978e-3 4.273753953188e-2 5.041464204289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013338635987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.216833006169e-1 5.383140121531e-1 4.311895124409e-1 7.265108462506e-1 3.957593994412e-1 5.359101077279e-1 2.299282021294e-1 5.577522153333e-1 4.700401280026e-2 3.699549354339e-2 1.462677363040e-3 4.057723494346e-2 5.025162124356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999986696667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594609138675e-1 5.258526531240e-1 4.669695561647e-1 7.338658129195e-1 4.302295470024e-1 4.801209313509e-1 2.066555171461e-1 5.310344955311e-1 4.407404968940e-2 2.801982796863e-2 4.453190834745e-3 3.851640043693e-2 5.073380063111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991605925027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612121120531e-1 5.255138940473e-1 4.394771387353e-1 7.200930928907e-1 4.392321023548e-1 5.249046719680e-1 2.090117294208e-1 5.022655603681e-1 5.095597082355e-2 3.683781846457e-2 4.145936705947e-3 3.321603393148e-2 4.473986326342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003037784038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.273564659590e-1 5.394826265075e-1 4.357468915199e-1 7.138073258465e-1 4.014097384160e-1 5.375853935996e-1 2.199795655615e-1 5.495139444679e-1 4.899456138103e-2 3.808498550016e-2 1.481607895859e-3 4.194659585188e-2 4.764808153067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012126835829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588553727984e-1 5.228984282444e-1 4.644591917622e-1 7.538107794925e-1 4.037575484494e-1 4.869806265063e-1 2.077242712435e-1 5.433021300832e-1 4.614103948304e-2 2.823824158646e-2 4.044250258854e-3 3.927384468386e-2 5.264111123651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935985646472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674382472358e-1 5.719031851680e-1 4.663986656476e-1 6.772202919716e-1 4.706502805259e-1 4.841121265171e-1 1.535613282622e-1 4.631726352805e-1 4.704271646357e-2 3.509123304004e-2 1.952470191188e-2 3.548214095117e-2 4.438809349641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986387340513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666390604480e-1 5.242464297175e-1 4.414270610946e-1 7.150784848055e-1 4.323646987922e-1 5.238576568739e-1 2.037381437000e-1 5.071296307383e-1 5.057096803169e-2 3.741047824440e-2 4.738029999208e-3 3.437639741465e-2 4.481030065325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992721861958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.326353083975e-1 5.385870592704e-1 4.146509745030e-1 7.123564639909e-1 3.979261588109e-1 5.457531270894e-1 2.172653691625e-1 5.540170708955e-1 4.983005396111e-2 3.732103128960e-2 1.440820640906e-3 4.105163816635e-2 4.988678577978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003504195004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.320675428549e-1 5.381268104562e-1 4.270747376707e-1 7.100100822029e-1 4.008176125618e-1 5.453980255744e-1 2.231944421372e-1 5.502525736528e-1 4.973092513196e-2 3.968097216257e-2 1.752089494616e-3 3.752083971396e-2 4.787754138983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989126411558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837805402930e-1 5.237072645560e-1 4.521699287391e-1 7.412357858451e-1 4.486590567824e-1 4.862904254262e-1 1.828718756270e-1 4.972248270910e-1 4.673834810224e-2 3.590212108894e-2 8.214466034696e-3 3.583415960043e-2 4.649761237126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958287188667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775910766851e-1 5.558869559036e-1 4.727038084840e-1 7.100053115947e-1 4.600628002092e-1 4.748122983474e-1 1.547139388558e-1 4.745989221073e-1 4.783529444731e-2 3.603109980859e-2 1.541829817440e-2 3.251977436744e-2 4.610760968169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988201289647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675853887138e-1 5.238036141416e-1 4.470134812582e-1 7.226984118890e-1 4.175456490240e-1 4.988631754895e-1 2.032242615571e-1 5.382527484882e-1 4.478568224328e-2 3.141112171487e-2 5.575369882630e-3 3.838678533784e-2 4.905559990718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008290109501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.217659437325e-1 5.409504646784e-1 4.138225748726e-1 7.193614878814e-1 4.063080965931e-1 5.454359914510e-1 2.301801419808e-1 5.528072609516e-1 4.807836995875e-2 3.725173149061e-2 1.892370738015e-3 4.043600724318e-2 4.999966792906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012877646208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.575819874665e-1 5.253985670415e-1 4.674068156466e-1 7.544178013088e-1 4.388626191680e-1 4.821335091842e-1 2.044783957425e-1 5.199301561040e-1 4.483417391325e-2 2.784905382801e-2 4.653783549032e-3 3.591879729924e-2 4.941198595674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992735171003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.374816184566e-1 5.369205008709e-1 4.223605627052e-1 6.915610708591e-1 4.180607777581e-1 5.450123891060e-1 2.275760635497e-1 5.367621612553e-1 5.065152142052e-2 3.861003636464e-2 4.018779005490e-3 3.657633382652e-2 4.714335582464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999229933981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285149046257e-1 5.381708776474e-1 4.367556631014e-1 7.222980336785e-1 3.922647024378e-1 5.393197406203e-1 2.218884939526e-1 5.438909741746e-1 4.991781026950e-2 3.872712466598e-2 1.975228386430e-3 3.919665043942e-2 4.630972998101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991745372941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867734177329e-1 5.138597237576e-1 4.819975241737e-1 7.746705282024e-1 4.144892190504e-1 4.184996698140e-1 1.852374681621e-1 5.452071435398e-1 4.198878651183e-2 2.583120285644e-2 4.295351273203e-3 4.285115650560e-2 5.604418136065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986933656915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879321015464e-1 5.173328884471e-1 4.252414815844e-1 7.299363333628e-1 4.304161908826e-1 5.101165557711e-1 1.942956535193e-1 5.211086430291e-1 4.624948196719e-2 3.563624663884e-2 5.838297835512e-3 3.445603058266e-2 4.837375174811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983999316891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.348726518300e-1 5.388447353882e-1 4.153164830470e-1 6.993981822157e-1 3.938523563506e-1 5.520688624427e-1 2.149047466281e-1 5.553742676565e-1 5.099583583424e-2 3.797943854428e-2 2.125235277673e-3 4.002180037741e-2 4.824472129878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991876586389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.322046612275e-1 5.378818539013e-1 3.920041041065e-1 7.165735692363e-1 3.966814389067e-1 5.626600523676e-1 2.211491039486e-1 5.507134780447e-1 5.104128904514e-2 3.833799868937e-2 1.876897050395e-3 3.971349146275e-2 5.103864840197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047548348484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220668162436e-1 5.373038578280e-1 4.287758278159e-1 6.798721485424e-1 4.032813648614e-1 5.658330980895e-1 2.602638291169e-1 5.620671536178e-1 5.312360365414e-2 4.260299654265e-2 1.887629601227e-3 4.026168688889e-2 5.020833568162e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.277556067358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.896520530824e0 2.046265909613e-2 1.646536189606e0 1.156774716437e0 1.885562242071e0 -1.246775246400e-1 -6.257139558404e-2 -1.562077795436e-1 1.274193052862e-3 4.580040550855e-3 5.279435300813e-3 3.080801251027e-3 9.419589374289e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.266942236604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.938890793572e0 -1.220544126817e-3 1.715075327132e0 1.290193274160e0 1.664712917524e0 -1.391583575483e-1 -8.072502106494e-2 -1.329762395674e-1 1.081899446057e-3 3.218595912142e-3 2.743291490887e-3 3.919502540324e-3 1.186797133505e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.270455373248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.932220406458e0 2.386289038352e-3 1.603298693356e0 1.358304014726e0 1.719934678996e0 -1.282505514535e-1 -9.075662629498e-2 -1.392825569627e-1 1.181126648517e-3 3.609674782913e-3 2.928047471017e-3 3.757728160612e-3 1.124448323021e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.232280319810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.846364004371e0 6.121248645535e-2 1.543908621949e0 1.523859308440e0 1.556541235288e0 -1.008617640755e-1 -1.168651319281e-1 -1.009808410120e-1 1.736646469881e-3 6.191327082080e-3 2.394160021955e-3 6.823437398718e-3 1.956829350226e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.255326034552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.871241101486e0 4.335678804199e-2 1.613144470915e0 1.534590545930e0 1.530131093424e0 -1.208702584373e-1 -1.235823349063e-1 -1.103761184281e-1 1.547527595560e-3 5.986929055507e-3 2.373402107253e-3 6.170420262414e-3 1.612467506292e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.249117169364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.880119085584e0 4.027189814750e-2 1.478924029279e0 1.562591654698e0 1.625002131453e0 -1.067091603408e-1 -1.257907148285e-1 -1.219979470993e-1 1.655432410967e-3 5.964564848453e-3 1.631301038857e-3 5.783310791614e-3 1.671583380051e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.094889925434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.479881007628e0 2.625235144197e-1 1.244667321273e0 1.640115501636e0 1.421783406398e0 5.374596595073e-2 -9.419281352016e-2 2.613191700631e-2 1.237690862129e-2 1.386917670603e-2 9.235552665879e-3 1.332610685651e-2 1.142635979196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.069164571766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.459756692667e0 2.744324441698e-1 1.422007325420e0 1.715643042814e0 1.119066350155e0 8.332748281202e-3 -1.042170740306e-1 1.093939779342e-1 1.414905168023e-2 1.392179363892e-2 9.985488273090e-3 1.447169372574e-2 1.222103703720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.075037864477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.428581946432e0 2.845957171319e-1 1.246401169212e0 1.627367171169e0 1.389547956401e0 8.152267326620e-2 -8.781564830982e-2 3.843330299218e-2 1.449101314900e-2 1.352181538904e-2 1.088295490222e-2 1.404878668956e-2 1.345900605282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.060543114324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.478644086382e0 2.660563076721e-1 1.352831944186e0 1.834664044004e0 1.046499677788e0 2.825603006832e-2 -1.327246957145e-1 1.200738866505e-1 1.457371014130e-2 1.440297034206e-2 9.736029463222e-3 1.456442034109e-2 1.296470299945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.066289660319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.479085104112e0 2.654684983059e-1 1.355546363605e0 1.791648740532e0 1.094783204980e0 2.338959925629e-2 -1.219223605805e-1 1.124198614434e-1 1.507210807978e-2 1.390354836546e-2 9.845917733418e-3 1.425662754642e-2 1.279244693874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.179923844127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.590901531900e0 1.967394539038e-1 1.549328450108e0 1.491334281383e0 1.415231987124e0 -2.136634850958e-2 -1.018173669376e-1 1.064729377759e-2 8.772475073791e-3 1.152233245850e-2 8.209304669368e-3 1.196455090663e-2 8.455898270364e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.959857583013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202635094972e0 3.986569044696e-1 1.473078113958e0 1.343551741154e0 1.153331248907e0 8.333505061277e-2 2.838077150585e-2 2.106664603005e-1 1.067012090752e-2 1.072556066597e-2 1.817772009842e-2 1.284520124744e-2 1.380359421386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.065475153164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.395357925436e0 3.015834072631e-1 1.523598827491e0 1.398331673812e0 1.295808929958e0 2.108848812008e-2 -3.412610839141e-2 1.045044175327e-1 9.097733848672e-3 1.093202160070e-2 1.327550686435e-2 1.320488277001e-2 1.281744685865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.127986746198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.552729674816e0 2.221709607035e-1 1.429958352781e0 1.813691617414e0 1.160988647254e0 -1.252945541913e-2 -1.563046240621e-1 6.044340119530e-2 1.066221911150e-2 1.311593715475e-2 7.289958989881e-3 1.438162430439e-2 1.138843195569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.172108275630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.611661358253e0 1.887555294914e-1 1.419664766937e0 1.803585148214e0 1.281160702764e0 -1.492298753324e-2 -1.682386774978e-1 5.957824166837e-4 9.446759103831e-3 1.280061267362e-2 5.996513254955e-3 1.294035291390e-2 8.662414637433e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.155917150896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.610221083079e0 1.906102912727e-1 1.371341468269e0 1.908136213659e0 1.194661742607e0 -6.583559588206e-3 -1.875710434784e-1 2.148095083065e-2 1.160972308788e-2 1.297302416025e-2 5.852689708839e-3 1.317404667459e-2 1.001052061480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.148941594958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.552321559858e0 2.161462678626e-1 1.487405012383e0 1.515820220564e0 1.385544542712e0 -8.047036457749e-3 -9.788794335991e-2 4.356296740116e-2 1.064524942381e-2 1.238177709804e-2 9.252162680180e-3 1.148636708390e-2 1.031044770987e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-7.420599897233e-2" y3="-1.897624983802e-1" z3="-7.442483076688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.110408999920e0" y3="5.295609817928e-1" z3="-7.935864706177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.677463351656e-1" y3="2.025267086674e0" z3="1.459934400988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.016297969724e-1" y3="2.968645673749e0" z3="1.831835835900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.593723517701e0" y3="-1.938407056420e-1" z3="2.513335815570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.086665078061e0" y3="6.291175841692e-1" z3="2.988016054288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.410081779450e0" y3="2.138021781667e0" z3="2.216045964564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489783414420e0" y3="2.962115138484e0" z3="1.754630867348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938462426714e0" y3="-1.919530119701e-1" z3="-2.429574653029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.827613379817e0" y3="5.927727095191e-1" z3="1.791176019687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675023652857e0" y3="2.059551558793e0" z3="7.191121898175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.830048822101e0" y3="3.151769196913e0" z3="1.501062113383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.287152950457e0" y3="-1.630897398663e-1" z3="-5.632272821605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189968792699e0" y3="5.415367488068e-1" z3="-9.139753649282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.420418272712e0" y3="1.988365567287e0" z3="2.296885000375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458713545240e0" y3="2.940680005382e0" z3="2.190371131860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.965005137658e0" y3="-1.890156753331e-1" z3="2.485856739272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.430711746185e0" y3="6.420905045094e-1" z3="2.719404913187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.702922196367e0" y3="2.133279509298e0" z3="1.774825479237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837342359353e0" y3="2.971092339611e0" z3="1.430346698287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236986958911e1" y3="-1.637225855051e-1" z3="-2.866265281770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.119898192193e1" y3="5.743411375326e-1" z3="2.046959935719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099062376270e1" y3="2.068504638978e0" z3="8.031163372390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226016547457e1" y3="2.947956023732e0" z3="2.022141609963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468646161141e1" y3="-1.357896440446e-1" z3="-7.333636982326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352800137135e1" y3="5.319946874828e-1" z3="-8.230222858138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352211704078e1" y3="1.935273922287e0" z3="3.008713611655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467240172403e1" y3="2.959764765693e0" z3="1.821927751643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.751942903393e1" y3="-1.244820313172e-1" z3="2.020587984837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572419968506e1" y3="8.312107399256e-1" z3="2.401904772070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598865198562e1" y3="2.229777316055e0" z3="1.906773696678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718594724925e1" y3="2.872776180328e0" z3="1.323705054431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963667343364e1" y3="-2.577639802267e-1" z3="-1.355678021148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.862211365369e1" y3="6.070210443309e-1" z3="2.042366077665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837430319588e1" y3="2.058399439533e0" z3="6.154117381659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951237595859e1" y3="3.170953448268e0" z3="1.281281534813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.218174849909e-2" y3="4.328282841400e0" z3="8.602060331356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220654055346e0" y3="4.986858927758e0" z3="7.581778708663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.096682184452e0" y3="6.342034227944e0" z3="-2.580195596634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640055445129e-2" y3="6.944376459658e0" z3="-6.002737550484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.368319043026e0" y3="4.369411752582e0" z3="-2.708376544238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280889451271e0" y3="5.003543001337e0" z3="-2.913568830034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.125901571662e0" y3="6.274270010497e0" z3="-2.269656992274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.323352340436e0" y3="6.940644737718e0" z3="1.988895030470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.839728148536e0" y3="4.486712538703e0" z3="2.058508587069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.529676308554e0" y3="4.944932944849e0" z3="-7.003182987424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638277767650e0" y3="6.341693887360e0" z3="1.764949049163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.000737571926e0" y3="6.956407144977e0" z3="2.274559500074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417676893243e0" y3="4.328580455106e0" z3="1.145940187515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124545089810e0" y3="4.978744090069e0" z3="9.132650728925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.245455768111e0" y3="6.355700879244e0" z3="-3.077915529711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408114112553e0" y3="6.958342438323e0" z3="-7.009749139513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.737918457420e0" y3="4.359085358389e0" z3="-2.434316869728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.666810744103e0" y3="5.004945055976e0" z3="-9.176463437423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.519234979689e0" y3="6.268287540621e0" z3="-4.875601983506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.687660271381e0" y3="6.894747265636e0" z3="2.344076651348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223203652557e1" y3="4.371010408614e0" z3="1.704497460092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.093418432883e1" y3="4.919631024000e0" z3="-5.535378318575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108554724579e1" y3="6.308662406600e0" z3="1.649474999690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233431004531e1" y3="6.965796452836e0" z3="1.507996516052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479928479029e1" y3="4.391489318554e0" z3="1.729372008888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349717100031e1" y3="5.030160487296e0" z3="1.282863851674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357795363703e1" y3="6.405565886525e0" z3="-2.466655244978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479428807020e1" y3="6.901830582162e0" z3="-3.256316700640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.709417214523e1" y3="4.340673221285e0" z3="-1.820367878857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608331244277e1" y3="4.998631894622e0" z3="-4.010283685101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590160753303e1" y3="6.304742122264e0" z3="-9.024968183871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697828488722e1" y3="7.214044430250e0" z3="2.622001862016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954877480317e1" y3="4.613826102583e0" z3="2.203622105304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.826739083128e1" y3="5.040388116041e0" z3="-1.028152403915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.866051461132e1" y3="6.353442962499e0" z3="2.150125137785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.980630555536e1" y3="7.058862146808e0" z3="2.348881681106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.603719744373e-2" y3="8.307079203521e0" z3="2.344130186956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251373917323e0" y3="9.248080484200e0" z3="1.312055671916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.353572448996e0" y3="1.071930861088e1" z3="1.468220040459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.629076534859e-2" y3="1.144992355764e1" z3="1.975668605673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.561910439501e0" y3="8.432300347171e0" z3="8.138967452117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.072070584338e0" y3="9.189480507257e0" z3="1.837924912491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252227360866e0" y3="1.083151497778e1" z3="2.561172626729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515764588866e0" y3="1.139597271541e1" z3="-1.121817402445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.823195639786e0" y3="8.435078670858e0" z3="1.114352194548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683757042685e0" y3="9.386531935484e0" z3="2.249458115638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.756198019267e0" y3="1.076595075438e1" z3="-5.685122322280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.821157808567e0" y3="1.144847126048e1" z3="-5.018529313521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430839358318e0" y3="8.313826816854e0" z3="2.507672935796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.230366542361e0" y3="9.305246032343e0" z3="1.722124967878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.024226683381e0" y3="1.083906577961e1" z3="2.367524519319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412207137995e0" y3="1.144787716555e1" z3="1.548811986179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.887965259387e0" y3="8.431153250837e0" z3="1.727307036827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.534801791778e0" y3="9.329753801420e0" z3="8.815296537112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633022049639e0" y3="1.075258859707e1" z3="1.298664336238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.894855134501e0" y3="1.137844909635e1" z3="-2.366778068265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221094258044e1" y3="8.464038755902e0" z3="8.611711770397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112047662246e1" y3="9.394063436199e0" z3="2.397409843575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104704511810e1" y3="1.077113848380e1" z3="-7.539164118831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220694888534e1" y3="1.146846177857e1" z3="-8.127734266532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480995275310e1" y3="8.309417108569e0" z3="2.265316748919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.368780312039e1" y3="9.113811429909e0" z3="1.594246986888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345022968347e1" y3="1.089862989044e1" z3="2.587119800108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480735314674e1" y3="1.150031814157e1" z3="2.140805585607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718316513756e1" y3="8.611883711368e0" z3="2.374511203986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590834947811e1" y3="9.285414844838e0" z3="6.713366064759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603064288528e1" y3="1.072306240892e1" z3="1.096113745831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.730943192249e1" y3="1.135779729893e1" z3="-3.969353920974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962497491425e1" y3="8.487649592050e0" z3="1.029028182886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845125146912e1" y3="9.320205331664e0" z3="1.370210184696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847049600423e1" y3="1.073150824749e1" z3="-2.830533569296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955833421944e1" y3="1.141620991287e1" z3="-2.845001032105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.072985139653e-2" y3="1.288209604374e1" z3="-6.645364068672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.304136415436e0" y3="1.344440998216e1" z3="-2.193586778801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.311667272179e0" y3="1.484131685771e1" z3="2.379281458601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.892312095301e-1" y3="1.564041521028e1" z3="1.176083194485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466208980247e0" y3="1.273441779083e1" z3="2.131191010793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229933915656e0" y3="1.340488747194e1" z3="2.572484414858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285090231400e0" y3="1.485863455667e1" z3="1.488628358452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470622575776e0" y3="1.569661907089e1" z3="3.108290145935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965517321637e0" y3="1.276044510216e1" z3="-3.056431067562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745896432343e0" y3="1.342399588225e1" z3="2.678144997294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714058881557e0" y3="1.486937105979e1" z3="3.004745218214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966947911849e0" y3="1.561487686217e1" z3="1.622728666536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.321263732381e0" y3="1.287541179472e1" z3="-4.212560931605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.088230495124e0" y3="1.345262602342e1" z3="-1.248281005524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128513248061e0" y3="1.485755349338e1" z3="1.239711409883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.327103589211e0" y3="1.554570013898e1" z3="2.641278582583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815983466663e0" y3="1.271588078614e1" z3="2.479560071432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605261915649e0" y3="1.344086324340e1" z3="1.880822893209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590911878553e0" y3="1.485861887805e1" z3="2.719195611128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.789976503997e0" y3="1.567557854948e1" z3="2.645224142203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232737937063e1" y3="1.276223346992e1" z3="-3.738173683470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104745865481e1" y3="1.339056431804e1" z3="2.703007748948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099058791767e1" y3="1.485439063968e1" z3="2.694590700189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235339414264e1" y3="1.556857279049e1" z3="2.252877981543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470346140798e1" y3="1.288505688345e1" z3="-1.082441045541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345487837428e1" y3="1.346089666845e1" z3="-1.131387327392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351850699971e1" y3="1.485806741362e1" z3="1.464133471860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468797159160e1" y3="1.562704897011e1" z3="1.454639683839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723147882367e1" y3="1.273627157165e1" z3="2.317516075480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598489446008e1" y3="1.346446389229e1" z3="2.225329356505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596204058944e1" y3="1.491247935726e1" z3="3.115369232557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720958537248e1" y3="1.567910472472e1" z3="2.632642364509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970054259244e1" y3="1.273644066144e1" z3="-3.851125333744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849264660848e1" y3="1.342574706321e1" z3="2.585400922083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847148736465e1" y3="1.490758785380e1" z3="2.913758217629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971235243028e1" y3="1.564314451534e1" z3="1.206745012334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.959140674903e-2" y3="1.709914790442e1" z3="2.646583152596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.313853303572e0" y3="1.782071885756e1" z3="3.116371281007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.255950324856e0" y3="1.919484311193e1" z3="8.484110735784e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.223601526621e-3" y3="1.974157465568e1" z3="-6.894693521749e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445841720242e0" y3="1.711376712154e1" z3="-7.364116610308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.190905614006e0" y3="1.779220586122e1" z3="-5.581791925725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187524854201e0" y3="1.911480578390e1" z3="-1.830677967704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470527347305e0" y3="1.968816362144e1" z3="-4.072134432284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.828607252770e0" y3="1.705731271181e1" z3="3.089230685998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.661141549110e0" y3="1.778925734160e1" z3="-2.211882407315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712314977957e0" y3="1.911702131537e1" z3="-1.721975101809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904375393954e0" y3="1.980166279738e1" z3="-1.213760411774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364858387519e0" y3="1.700312985382e1" z3="2.506216065752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.082291952746e0" y3="1.774851927079e1" z3="3.313128476720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113168275615e0" y3="1.921428789884e1" z3="-5.349192716000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393978812468e0" y3="1.978766487984e1" z3="-2.215258548629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822602438186e0" y3="1.712804466470e1" z3="-6.667833790833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601271512523e0" y3="1.777791961268e1" z3="-6.315761198536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.542763040778e0" y3="1.912288306362e1" z3="-2.298169920000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840866010738e0" y3="1.968949903971e1" z3="-3.360177189135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229594734026e1" y3="1.701787971052e1" z3="2.549722247654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105419770180e1" y3="1.777262232486e1" z3="-5.657878915187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107724143222e1" y3="1.912513670057e1" z3="-2.276653016120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228082418790e1" y3="1.981172959639e1" z3="-1.750447070077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482138429936e1" y3="1.705647857071e1" z3="2.812689598127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358428847493e1" y3="1.777452331840e1" z3="3.004240923724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351572954171e1" y3="1.917892545208e1" z3="-3.705346162628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473317118276e1" y3="1.980707723882e1" z3="-2.728522182940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722854985797e1" y3="1.712634624104e1" z3="-6.545572156931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599443332664e1" y3="1.778693141242e1" z3="-7.357370215258e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591127269222e1" y3="1.910627127171e1" z3="-1.877898529908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720931548125e1" y3="1.967314285593e1" z3="-6.246107522563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963791198631e1" y3="1.708154396941e1" z3="1.633307741896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841815370385e1" y3="1.777936230604e1" z3="1.067981982664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844739279788e1" y3="1.909821594769e1" z3="3.432058559596e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964059953290e1" y3="1.979202130180e1" z3="-1.898355294019e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.435676849648e-1" y3="1.634443625344e1" z3="-1.741964894465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.344172155885e0" y3="1.680216305032e1" z3="-1.729156751097e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.316514281587e1" y3="1.673779774150e1" z3="-1.734844019193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.299258364697e0" y3="1.432549461190e1" z3="-1.589817593565e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.006547652392e1" y3="1.428393870201e1" z3="-1.609211186460e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709019598437e1" y3="1.417323057704e1" z3="-1.606067606684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.480734668187e-1" y3="9.892922161257e0" z3="-1.027762515589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.193103114178e0" y3="9.710855608351e0" z3="-1.014519875407e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.433800424330e1" y3="9.920996538104e0" z3="-9.705673493881e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.705809737408e0" y3="7.907328916201e0" z3="-1.012628230909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.091070018054e1" y3="7.979588999605e0" z3="-9.907378128768e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.808994819787e1" y3="7.368981181965e0" z3="-1.101612244079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.663172686319e0" y3="2.834075078138e0" z3="-9.056177399464e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.825309168564e0" y3="2.956478140558e0" z3="-1.014733531508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357379169583e1" y3="3.284810682869e0" z3="-1.057642038644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.219528111004e0" y3="1.346524566736e0" z3="-1.108069433804e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.656976334342e0" y3="1.323426309541e0" z3="-1.079104620255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.682649822724e1" y3="9.484221974387e-1" z3="-1.042153881456e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0742,-.1898,-.0744;-1.1104,.5296,-.0794;-.8677,2.0253,.146;.2016,2.9686,.1832;2.5937,-.1938,.2513;1.0867,.6291,.2988;1.4101,2.138,.2216;2.4898,2.9621,.1755;4.9385,-.192,-.0243;3.8276,.5928,.1791;3.675,2.0596,.0719;4.83,3.1518,.1501;7.2872,-.1631,-.0563;6.19,.5415,-.0914;6.4204,1.9884,.2297;7.4587,2.9407,.219;9.965,-.189,.2486;8.4307,.6421,.2719;8.7029,2.1333,.1775;9.8373,2.9711,.143;12.3699,-.1637,-.0287;11.199,.5743,.2047;10.9906,2.0685,.0803;12.2602,2.948,.2022;14.6865,-.1358,-.0733;13.528,.532,-.0823;13.5221,1.9353,.3009;14.6724,2.9598,.1822;17.5194,-.1245,.2021;15.7242,.8312,.2402;15.9887,2.2298,.1907;17.1859,2.8728,.1324;19.6367,-.2578,-.0136;18.6221,.607,.2042;18.3743,2.0584,.0615;19.5124,3.171,.1281;.0322,4.3283,.086;-1.2207,4.9869,.0758;-1.0967,6.342,-.0258;.0364,6.9444,-.06;2.3683,4.3694,-.0271;1.2809,5.0035,-.0029;1.1259,6.2743,-.0227;2.3234,6.9406,.1989;4.8397,4.4867,.2059;3.5297,4.9449,-.07;3.6383,6.3417,.1765;5.0007,6.9564,.2275;7.4177,4.3286,.1146;6.1245,4.9787,.0913;6.2455,6.3557,-.0308;7.4081,6.9583,-.0701;9.7379,4.3591,-.0243;8.6668,5.0049,-.0092;8.5192,6.2683,-.0488;9.6877,6.8947,.2344;12.232,4.371,.1704;10.9342,4.9196,-.0554;11.0855,6.3087,.1649;12.3343,6.9658,.1508;14.7993,4.3915,.1729;13.4972,5.0302,.1283;13.578,6.4056,-.0247;14.7943,6.9018,-.0326;17.0942,4.3407,-.0182;16.0833,4.9986,-.0401;15.9016,6.3047,-.0902;16.9783,7.214,.2622;19.5488,4.6138,.2204;18.2674,5.0404,-.1028;18.6605,6.3534,.215;19.8063,7.0589,.2349;-.076,8.3071,.2344;-1.2514,9.2481,.1312;-1.3536,10.7193,.1468;-.0763,11.4499,.1976;2.5619,8.4323,.0814;1.0721,9.1895,.1838;1.2522,10.8315,.2561;2.5158,11.396,-.1122;4.8232,8.4351,.1114;3.6838,9.3865,.2249;3.7562,10.766,-.0569;4.8212,11.4485,-.0502;7.4308,8.3138,.2508;6.2304,9.3052,.1722;6.0242,10.8391,.2368;7.4122,11.4479,.1549;9.888,8.4312,.1727;8.5348,9.3298,.0882;8.633,10.7526,.1299;9.8949,11.3784,-.0237;12.2109,8.464,.0861;11.1205,9.3941,.2397;11.047,10.7711,-.0754;12.2069,11.4685,-.0813;14.81,8.3094,.2265;13.6878,9.1138,.1594;13.4502,10.8986,.2587;14.8074,11.5003,.2141;17.1832,8.6119,.2375;15.9083,9.2854,.0671;16.0306,10.7231,.1096;17.3094,11.3578,-.0397;19.625,8.4876,.1029;18.4513,9.3202,.137;18.4705,10.7315,-.0283;19.5583,11.4162,-.0285;-.0807,12.8821,-.0665;-1.3041,13.4444,-.0219;-1.3117,14.8413,.2379;-.1892,15.6404,.1176;2.4662,12.7344,.2131;1.2299,13.4049,.2572;1.2851,14.8586,.1489;2.4706,15.6966,.3108;4.9655,12.7604,-.0306;3.7459,13.424,.2678;3.7141,14.8694,.3005;4.9669,15.6149,.1623;7.3213,12.8754,-.0421;6.0882,13.4526,-.0125;6.1285,14.8576,.124;7.3271,15.5457,.2641;9.816,12.7159,.248;8.6053,13.4409,.1881;8.5909,14.8586,.2719;9.79,15.6756,.2645;12.3274,12.7622,-.0374;11.0475,13.3906,.2703;10.9906,14.8544,.2695;12.3534,15.5686,.2253;14.7035,12.8851,-.1082;13.4549,13.4609,-.0113;13.5185,14.8581,.1464;14.688,15.627,.1455;17.2315,12.7363,.2318;15.9849,13.4645,.2225;15.962,14.9125,.3115;17.2096,15.6791,.2633;19.7005,12.7364,-.0385;18.4926,13.4257,.2585;18.4715,14.9076,.2914;19.7124,15.6431,.1207;-.0796,17.0991,.2647;-1.3139,17.8207,.3116;-1.256,19.1948,.0085;-.0022,19.7416,-.0069;2.4458,17.1138,-.0736;1.1909,17.7922,-.0558;1.1875,19.1148,-.0183;2.4705,19.6882,-.0407;4.8286,17.0573,.3089;3.6611,17.7893,-.0221;3.7123,19.117,-.0172;4.9044,19.8017,-.0121;7.3649,17.0031,.2506;6.0823,17.7485,.3313;6.1132,19.2143,-.0535;7.394,19.7877,-.0222;9.8226,17.128,-.0667;8.6013,17.7779,-.0632;8.5428,19.1229,-.023;9.8409,19.6895,-.0336;12.2959,17.0179,.255;11.0542,17.7726,-.0566;11.0772,19.1251,-.0228;12.2808,19.8117,-.0175;14.8214,17.0565,.2813;13.5843,17.7745,.3004;13.5157,19.1789,-.0371;14.7332,19.8071,-.0273;17.2285,17.1263,-.0655;15.9944,17.7869,-.0074;15.9113,19.1063,-.0188;17.2093,19.6731,-.0625;19.6379,17.0815,.1633;18.4182,17.7794,.0107;18.4474,19.0982,.0003;19.6406,19.792,-.019;-.5436,16.3444,-1.742;6.3442,16.8022,-1.7292;13.1651,16.7378,-1.7348;2.2993,14.3255,-1.5898;10.0655,14.2839,-1.6092;17.0902,14.1732,-1.6061;.3481,9.8929,-1.0278;7.1931,9.7109,-1.0145;14.338,9.921,-.9706;3.7058,7.9073,-1.0126;10.9107,7.9796,-.9907;18.0899,7.369,-1.1016;-1.6632,2.8341,-.9056;5.8253,2.9565,-1.0147;13.5738,3.2848,-1.0576;2.2195,1.3465,-1.1081;9.657,1.3234,-1.0791;16.8265,.9484,-1.0422;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="19">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-7.420599897233e-2" y3="-1.897624983802e-1" z3="-7.442483076688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.110408999920e0" y3="5.295609817928e-1" z3="-7.935864706177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.677463351656e-1" y3="2.025267086674e0" z3="1.459934400988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.016297969724e-1" y3="2.968645673749e0" z3="1.831835835900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.593723517701e0" y3="-1.938407056420e-1" z3="2.513335815570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.086665078061e0" y3="6.291175841692e-1" z3="2.988016054288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.410081779450e0" y3="2.138021781667e0" z3="2.216045964564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489783414420e0" y3="2.962115138484e0" z3="1.754630867348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938462426714e0" y3="-1.919530119701e-1" z3="-2.429574653029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.827613379817e0" y3="5.927727095191e-1" z3="1.791176019687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675023652857e0" y3="2.059551558793e0" z3="7.191121898175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.830048822101e0" y3="3.151769196913e0" z3="1.501062113383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.287152950457e0" y3="-1.630897398663e-1" z3="-5.632272821605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189968792699e0" y3="5.415367488068e-1" z3="-9.139753649282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.420418272712e0" y3="1.988365567287e0" z3="2.296885000375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458713545240e0" y3="2.940680005382e0" z3="2.190371131860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.965005137658e0" y3="-1.890156753331e-1" z3="2.485856739272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.430711746185e0" y3="6.420905045094e-1" z3="2.719404913187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.702922196367e0" y3="2.133279509298e0" z3="1.774825479237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837342359353e0" y3="2.971092339611e0" z3="1.430346698287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236986958911e1" y3="-1.637225855051e-1" z3="-2.866265281770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.119898192193e1" y3="5.743411375326e-1" z3="2.046959935719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099062376270e1" y3="2.068504638978e0" z3="8.031163372390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226016547457e1" y3="2.947956023732e0" z3="2.022141609963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468646161141e1" y3="-1.357896440446e-1" z3="-7.333636982326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352800137135e1" y3="5.319946874828e-1" z3="-8.230222858138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352211704078e1" y3="1.935273922287e0" z3="3.008713611655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467240172403e1" y3="2.959764765693e0" z3="1.821927751643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.751942903393e1" y3="-1.244820313172e-1" z3="2.020587984837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572419968506e1" y3="8.312107399256e-1" z3="2.401904772070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598865198562e1" y3="2.229777316055e0" z3="1.906773696678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718594724925e1" y3="2.872776180328e0" z3="1.323705054431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963667343364e1" y3="-2.577639802267e-1" z3="-1.355678021148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.862211365369e1" y3="6.070210443309e-1" z3="2.042366077665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837430319588e1" y3="2.058399439533e0" z3="6.154117381659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951237595859e1" y3="3.170953448268e0" z3="1.281281534813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.218174849909e-2" y3="4.328282841400e0" z3="8.602060331356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220654055346e0" y3="4.986858927758e0" z3="7.581778708663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.096682184452e0" y3="6.342034227944e0" z3="-2.580195596634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640055445129e-2" y3="6.944376459658e0" z3="-6.002737550484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.368319043026e0" y3="4.369411752582e0" z3="-2.708376544238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280889451271e0" y3="5.003543001337e0" z3="-2.913568830034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.125901571662e0" y3="6.274270010497e0" z3="-2.269656992274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.323352340436e0" y3="6.940644737718e0" z3="1.988895030470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.839728148536e0" y3="4.486712538703e0" z3="2.058508587069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.529676308554e0" y3="4.944932944849e0" z3="-7.003182987424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638277767650e0" y3="6.341693887360e0" z3="1.764949049163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.000737571926e0" y3="6.956407144977e0" z3="2.274559500074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417676893243e0" y3="4.328580455106e0" z3="1.145940187515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124545089810e0" y3="4.978744090069e0" z3="9.132650728925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.245455768111e0" y3="6.355700879244e0" z3="-3.077915529711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408114112553e0" y3="6.958342438323e0" z3="-7.009749139513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.737918457420e0" y3="4.359085358389e0" z3="-2.434316869728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.666810744103e0" y3="5.004945055976e0" z3="-9.176463437423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.519234979689e0" y3="6.268287540621e0" z3="-4.875601983506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.687660271381e0" y3="6.894747265636e0" z3="2.344076651348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223203652557e1" y3="4.371010408614e0" z3="1.704497460092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.093418432883e1" y3="4.919631024000e0" z3="-5.535378318575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108554724579e1" y3="6.308662406600e0" z3="1.649474999690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233431004531e1" y3="6.965796452836e0" z3="1.507996516052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479928479029e1" y3="4.391489318554e0" z3="1.729372008888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349717100031e1" y3="5.030160487296e0" z3="1.282863851674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357795363703e1" y3="6.405565886525e0" z3="-2.466655244978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479428807020e1" y3="6.901830582162e0" z3="-3.256316700640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.709417214523e1" y3="4.340673221285e0" z3="-1.820367878857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608331244277e1" y3="4.998631894622e0" z3="-4.010283685101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590160753303e1" y3="6.304742122264e0" z3="-9.024968183871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697828488722e1" y3="7.214044430250e0" z3="2.622001862016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954877480317e1" y3="4.613826102583e0" z3="2.203622105304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.826739083128e1" y3="5.040388116041e0" z3="-1.028152403915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.866051461132e1" y3="6.353442962499e0" z3="2.150125137785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.980630555536e1" y3="7.058862146808e0" z3="2.348881681106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.603719744373e-2" y3="8.307079203521e0" z3="2.344130186956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251373917323e0" y3="9.248080484200e0" z3="1.312055671916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.353572448996e0" y3="1.071930861088e1" z3="1.468220040459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.629076534859e-2" y3="1.144992355764e1" z3="1.975668605673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.561910439501e0" y3="8.432300347171e0" z3="8.138967452117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.072070584338e0" y3="9.189480507257e0" z3="1.837924912491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252227360866e0" y3="1.083151497778e1" z3="2.561172626729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515764588866e0" y3="1.139597271541e1" z3="-1.121817402445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.823195639786e0" y3="8.435078670858e0" z3="1.114352194548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683757042685e0" y3="9.386531935484e0" z3="2.249458115638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.756198019267e0" y3="1.076595075438e1" z3="-5.685122322280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.821157808567e0" y3="1.144847126048e1" z3="-5.018529313521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430839358318e0" y3="8.313826816854e0" z3="2.507672935796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.230366542361e0" y3="9.305246032343e0" z3="1.722124967878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.024226683381e0" y3="1.083906577961e1" z3="2.367524519319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412207137995e0" y3="1.144787716555e1" z3="1.548811986179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.887965259387e0" y3="8.431153250837e0" z3="1.727307036827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.534801791778e0" y3="9.329753801420e0" z3="8.815296537112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633022049639e0" y3="1.075258859707e1" z3="1.298664336238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.894855134501e0" y3="1.137844909635e1" z3="-2.366778068265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221094258044e1" y3="8.464038755902e0" z3="8.611711770397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112047662246e1" y3="9.394063436199e0" z3="2.397409843575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104704511810e1" y3="1.077113848380e1" z3="-7.539164118831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220694888534e1" y3="1.146846177857e1" z3="-8.127734266532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480995275310e1" y3="8.309417108569e0" z3="2.265316748919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.368780312039e1" y3="9.113811429909e0" z3="1.594246986888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345022968347e1" y3="1.089862989044e1" z3="2.587119800108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480735314674e1" y3="1.150031814157e1" z3="2.140805585607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718316513756e1" y3="8.611883711368e0" z3="2.374511203986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590834947811e1" y3="9.285414844838e0" z3="6.713366064759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603064288528e1" y3="1.072306240892e1" z3="1.096113745831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.730943192249e1" y3="1.135779729893e1" z3="-3.969353920974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962497491425e1" y3="8.487649592050e0" z3="1.029028182886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845125146912e1" y3="9.320205331664e0" z3="1.370210184696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847049600423e1" y3="1.073150824749e1" z3="-2.830533569296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955833421944e1" y3="1.141620991287e1" z3="-2.845001032105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.072985139653e-2" y3="1.288209604374e1" z3="-6.645364068672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.304136415436e0" y3="1.344440998216e1" z3="-2.193586778801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.311667272179e0" y3="1.484131685771e1" z3="2.379281458601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.892312095301e-1" y3="1.564041521028e1" z3="1.176083194485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466208980247e0" y3="1.273441779083e1" z3="2.131191010793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229933915656e0" y3="1.340488747194e1" z3="2.572484414858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285090231400e0" y3="1.485863455667e1" z3="1.488628358452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470622575776e0" y3="1.569661907089e1" z3="3.108290145935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965517321637e0" y3="1.276044510216e1" z3="-3.056431067562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745896432343e0" y3="1.342399588225e1" z3="2.678144997294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714058881557e0" y3="1.486937105979e1" z3="3.004745218214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966947911849e0" y3="1.561487686217e1" z3="1.622728666536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.321263732381e0" y3="1.287541179472e1" z3="-4.212560931605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.088230495124e0" y3="1.345262602342e1" z3="-1.248281005524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128513248061e0" y3="1.485755349338e1" z3="1.239711409883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.327103589211e0" y3="1.554570013898e1" z3="2.641278582583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815983466663e0" y3="1.271588078614e1" z3="2.479560071432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605261915649e0" y3="1.344086324340e1" z3="1.880822893209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590911878553e0" y3="1.485861887805e1" z3="2.719195611128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.789976503997e0" y3="1.567557854948e1" z3="2.645224142203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232737937063e1" y3="1.276223346992e1" z3="-3.738173683470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104745865481e1" y3="1.339056431804e1" z3="2.703007748948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099058791767e1" y3="1.485439063968e1" z3="2.694590700189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235339414264e1" y3="1.556857279049e1" z3="2.252877981543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470346140798e1" y3="1.288505688345e1" z3="-1.082441045541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345487837428e1" y3="1.346089666845e1" z3="-1.131387327392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351850699971e1" y3="1.485806741362e1" z3="1.464133471860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468797159160e1" y3="1.562704897011e1" z3="1.454639683839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723147882367e1" y3="1.273627157165e1" z3="2.317516075480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598489446008e1" y3="1.346446389229e1" z3="2.225329356505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596204058944e1" y3="1.491247935726e1" z3="3.115369232557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720958537248e1" y3="1.567910472472e1" z3="2.632642364509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970054259244e1" y3="1.273644066144e1" z3="-3.851125333744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849264660848e1" y3="1.342574706321e1" z3="2.585400922083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847148736465e1" y3="1.490758785380e1" z3="2.913758217629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971235243028e1" y3="1.564314451534e1" z3="1.206745012334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.959140674903e-2" y3="1.709914790442e1" z3="2.646583152596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.313853303572e0" y3="1.782071885756e1" z3="3.116371281007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.255950324856e0" y3="1.919484311193e1" z3="8.484110735784e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.223601526621e-3" y3="1.974157465568e1" z3="-6.894693521749e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445841720242e0" y3="1.711376712154e1" z3="-7.364116610308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.190905614006e0" y3="1.779220586122e1" z3="-5.581791925725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187524854201e0" y3="1.911480578390e1" z3="-1.830677967704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470527347305e0" y3="1.968816362144e1" z3="-4.072134432284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.828607252770e0" y3="1.705731271181e1" z3="3.089230685998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.661141549110e0" y3="1.778925734160e1" z3="-2.211882407315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712314977957e0" y3="1.911702131537e1" z3="-1.721975101809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904375393954e0" y3="1.980166279738e1" z3="-1.213760411774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364858387519e0" y3="1.700312985382e1" z3="2.506216065752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.082291952746e0" y3="1.774851927079e1" z3="3.313128476720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113168275615e0" y3="1.921428789884e1" z3="-5.349192716000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393978812468e0" y3="1.978766487984e1" z3="-2.215258548629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822602438186e0" y3="1.712804466470e1" z3="-6.667833790833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601271512523e0" y3="1.777791961268e1" z3="-6.315761198536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.542763040778e0" y3="1.912288306362e1" z3="-2.298169920000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840866010738e0" y3="1.968949903971e1" z3="-3.360177189135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229594734026e1" y3="1.701787971052e1" z3="2.549722247654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105419770180e1" y3="1.777262232486e1" z3="-5.657878915187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107724143222e1" y3="1.912513670057e1" z3="-2.276653016120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228082418790e1" y3="1.981172959639e1" z3="-1.750447070077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482138429936e1" y3="1.705647857071e1" z3="2.812689598127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358428847493e1" y3="1.777452331840e1" z3="3.004240923724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351572954171e1" y3="1.917892545208e1" z3="-3.705346162628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473317118276e1" y3="1.980707723882e1" z3="-2.728522182940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722854985797e1" y3="1.712634624104e1" z3="-6.545572156931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599443332664e1" y3="1.778693141242e1" z3="-7.357370215258e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591127269222e1" y3="1.910627127171e1" z3="-1.877898529908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720931548125e1" y3="1.967314285593e1" z3="-6.246107522563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963791198631e1" y3="1.708154396941e1" z3="1.633307741896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841815370385e1" y3="1.777936230604e1" z3="1.067981982664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844739279788e1" y3="1.909821594769e1" z3="3.432058559596e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964059953290e1" y3="1.979202130180e1" z3="-1.898355294019e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.435676849648e-1" y3="1.634443625344e1" z3="-1.741964894465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.344172155885e0" y3="1.680216305032e1" z3="-1.729156751097e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.316514281587e1" y3="1.673779774150e1" z3="-1.734844019193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.299258364697e0" y3="1.432549461190e1" z3="-1.589817593565e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.006547652392e1" y3="1.428393870201e1" z3="-1.609211186460e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709019598437e1" y3="1.417323057704e1" z3="-1.606067606684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.480734668187e-1" y3="9.892922161257e0" z3="-1.027762515589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.193103114178e0" y3="9.710855608351e0" z3="-1.014519875407e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.433800424330e1" y3="9.920996538104e0" z3="-9.705673493881e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.705809737408e0" y3="7.907328916201e0" z3="-1.012628230909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.091070018054e1" y3="7.979588999605e0" z3="-9.907378128768e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.808994819787e1" y3="7.368981181965e0" z3="-1.101612244079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.663172686319e0" y3="2.834075078138e0" z3="-9.056177399464e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.825309168564e0" y3="2.956478140558e0" z3="-1.014733531508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357379169583e1" y3="3.284810682869e0" z3="-1.057642038644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.219528111004e0" y3="1.346524566736e0" z3="-1.108069433804e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.656976334342e0" y3="1.323426309541e0" z3="-1.079104620255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.682649822724e1" y3="9.484221974387e-1" z3="-1.042153881456e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0742,-.1898,-.0744;-1.1104,.5296,-.0794;-.8677,2.0253,.146;.2016,2.9686,.1832;2.5937,-.1938,.2513;1.0867,.6291,.2988;1.4101,2.138,.2216;2.4898,2.9621,.1755;4.9385,-.192,-.0243;3.8276,.5928,.1791;3.675,2.0596,.0719;4.83,3.1518,.1501;7.2872,-.1631,-.0563;6.19,.5415,-.0914;6.4204,1.9884,.2297;7.4587,2.9407,.219;9.965,-.189,.2486;8.4307,.6421,.2719;8.7029,2.1333,.1775;9.8373,2.9711,.143;12.3699,-.1637,-.0287;11.199,.5743,.2047;10.9906,2.0685,.0803;12.2602,2.948,.2022;14.6865,-.1358,-.0733;13.528,.532,-.0823;13.5221,1.9353,.3009;14.6724,2.9598,.1822;17.5194,-.1245,.2021;15.7242,.8312,.2402;15.9887,2.2298,.1907;17.1859,2.8728,.1324;19.6367,-.2578,-.0136;18.6221,.607,.2042;18.3743,2.0584,.0615;19.5124,3.171,.1281;.0322,4.3283,.086;-1.2207,4.9869,.0758;-1.0967,6.342,-.0258;.0364,6.9444,-.06;2.3683,4.3694,-.0271;1.2809,5.0035,-.0029;1.1259,6.2743,-.0227;2.3234,6.9406,.1989;4.8397,4.4867,.2059;3.5297,4.9449,-.07;3.6383,6.3417,.1765;5.0007,6.9564,.2275;7.4177,4.3286,.1146;6.1245,4.9787,.0913;6.2455,6.3557,-.0308;7.4081,6.9583,-.0701;9.7379,4.3591,-.0243;8.6668,5.0049,-.0092;8.5192,6.2683,-.0488;9.6877,6.8947,.2344;12.232,4.371,.1704;10.9342,4.9196,-.0554;11.0855,6.3087,.1649;12.3343,6.9658,.1508;14.7993,4.3915,.1729;13.4972,5.0302,.1283;13.578,6.4056,-.0247;14.7943,6.9018,-.0326;17.0942,4.3407,-.0182;16.0833,4.9986,-.0401;15.9016,6.3047,-.0902;16.9783,7.214,.2622;19.5488,4.6138,.2204;18.2674,5.0404,-.1028;18.6605,6.3534,.215;19.8063,7.0589,.2349;-.076,8.3071,.2344;-1.2514,9.2481,.1312;-1.3536,10.7193,.1468;-.0763,11.4499,.1976;2.5619,8.4323,.0814;1.0721,9.1895,.1838;1.2522,10.8315,.2561;2.5158,11.396,-.1122;4.8232,8.4351,.1114;3.6838,9.3865,.2249;3.7562,10.766,-.0569;4.8212,11.4485,-.0502;7.4308,8.3138,.2508;6.2304,9.3052,.1722;6.0242,10.8391,.2368;7.4122,11.4479,.1549;9.888,8.4312,.1727;8.5348,9.3298,.0882;8.633,10.7526,.1299;9.8949,11.3784,-.0237;12.2109,8.464,.0861;11.1205,9.3941,.2397;11.047,10.7711,-.0754;12.2069,11.4685,-.0813;14.81,8.3094,.2265;13.6878,9.1138,.1594;13.4502,10.8986,.2587;14.8074,11.5003,.2141;17.1832,8.6119,.2375;15.9083,9.2854,.0671;16.0306,10.7231,.1096;17.3094,11.3578,-.0397;19.625,8.4876,.1029;18.4513,9.3202,.137;18.4705,10.7315,-.0283;19.5583,11.4162,-.0285;-.0807,12.8821,-.0665;-1.3041,13.4444,-.0219;-1.3117,14.8413,.2379;-.1892,15.6404,.1176;2.4662,12.7344,.2131;1.2299,13.4049,.2572;1.2851,14.8586,.1489;2.4706,15.6966,.3108;4.9655,12.7604,-.0306;3.7459,13.424,.2678;3.7141,14.8694,.3005;4.9669,15.6149,.1623;7.3213,12.8754,-.0421;6.0882,13.4526,-.0125;6.1285,14.8576,.124;7.3271,15.5457,.2641;9.816,12.7159,.248;8.6053,13.4409,.1881;8.5909,14.8586,.2719;9.79,15.6756,.2645;12.3274,12.7622,-.0374;11.0475,13.3906,.2703;10.9906,14.8544,.2695;12.3534,15.5686,.2253;14.7035,12.8851,-.1082;13.4549,13.4609,-.0113;13.5185,14.8581,.1464;14.688,15.627,.1455;17.2315,12.7363,.2318;15.9849,13.4645,.2225;15.962,14.9125,.3115;17.2096,15.6791,.2633;19.7005,12.7364,-.0385;18.4926,13.4257,.2585;18.4715,14.9076,.2914;19.7124,15.6431,.1207;-.0796,17.0991,.2647;-1.3139,17.8207,.3116;-1.256,19.1948,.0085;-.0022,19.7416,-.0069;2.4458,17.1138,-.0736;1.1909,17.7922,-.0558;1.1875,19.1148,-.0183;2.4705,19.6882,-.0407;4.8286,17.0573,.3089;3.6611,17.7893,-.0221;3.7123,19.117,-.0172;4.9044,19.8017,-.0121;7.3649,17.0031,.2506;6.0823,17.7485,.3313;6.1132,19.2143,-.0535;7.394,19.7877,-.0222;9.8226,17.128,-.0667;8.6013,17.7779,-.0632;8.5428,19.1229,-.023;9.8409,19.6895,-.0336;12.2959,17.0179,.255;11.0542,17.7726,-.0566;11.0772,19.1251,-.0228;12.2808,19.8117,-.0175;14.8214,17.0565,.2813;13.5843,17.7745,.3004;13.5157,19.1789,-.0371;14.7332,19.8071,-.0273;17.2285,17.1263,-.0655;15.9944,17.7869,-.0074;15.9113,19.1063,-.0188;17.2093,19.6731,-.0625;19.6379,17.0815,.1633;18.4182,17.7794,.0107;18.4474,19.0982,.0003;19.6406,19.792,-.019;-.5436,16.3444,-1.742;6.3442,16.8022,-1.7292;13.1651,16.7378,-1.7348;2.2993,14.3255,-1.5898;10.0655,14.2839,-1.6092;17.0902,14.1732,-1.6061;.3481,9.8929,-1.0278;7.1931,9.7109,-1.0145;14.338,9.921,-.9706;3.7058,7.9073,-1.0126;10.9107,7.9796,-.9907;18.0899,7.369,-1.1016;-1.6632,2.8341,-.9056;5.8253,2.9565,-1.0147;13.5738,3.2848,-1.0576;2.2195,1.3465,-1.1081;9.657,1.3234,-1.0791;16.8265,.9484,-1.0422;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38736.8365997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35389.0775224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4601743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-232350.1040756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">4377.5562836</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-132.7769744</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38443.5673254</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35288.9206189</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0749629</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37793.0884840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35185.8244017</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.5277403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36170.0543478</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35210.6247635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2933179</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35902.5742511</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35271.9875435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3593076</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1764650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35307.4257788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6421865</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9578217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35316.0006820</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8228665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.6770416</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35333.8474328</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6824642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.7379372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35359.4784907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8608257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.8972076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35402.3496097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3182106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.1590867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35437.8489399</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5588693</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35743.6318317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35471.0995965</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7176466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35741.1240376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35503.1605155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6063175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35742.3077481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35532.1411077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5599414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35737.7076943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35564.3166191</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6734046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35729.7970409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35589.7789427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6875755</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35729.5404599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35616.2662710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8467808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35734.7961760</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35608.6095510</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5453388</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.5710640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35639.1919111</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8444682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35728.2884247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35646.6664191</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8105671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35728.8079109</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35638.1658463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7559455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.1958314</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35646.5738684</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8569384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.7886964</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35651.5454144</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8286093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.3825193</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35650.8303719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7998934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.3745064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35659.1582896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7167194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.9860436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35660.1697516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8181165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35728.8896331</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35667.8161427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8238283</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.8519635</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35666.7671418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8353797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3983993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35680.8964827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8421753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3360082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35679.0452812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7974173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.5826614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35679.2073014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8139406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2142268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35682.5717727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7431157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7266332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35683.7946183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8271305</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.8395712</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35688.2814767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8247383</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0212818</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35686.0443293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8097890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.4328247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35688.2468703</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8045811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4788561</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35689.2709984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8242995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.6550955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35690.2999301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8390249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4653942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35691.5179107</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7201538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6998280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35692.2885323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8567753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.9046689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.1741173</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8386682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5795123</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.2897319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8440390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.6666067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35695.9458564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8185578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5232797</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35696.4388186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8371958</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2664834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.0544767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8125735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4975911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35702.4441168</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7751465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6230978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.0398625</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7904067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.4354514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.8733630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8321332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3432654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.8598468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8409133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.0893535</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.0051622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8098462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1433303</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35703.6702519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8131281</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.8149490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35704.6971822</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8031292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4903134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35704.1220818</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7864531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4944375</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.7565125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8178320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.6171333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35706.2857086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8349060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0513948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35706.5495006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8138642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.1874201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.4630678</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8014002</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0225460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35707.7878919</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8088049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.9905817</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35708.3850001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8055716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.6184220</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.1251828</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8118773</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4473554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.7381916</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8265406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.0938223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.9373799</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8285848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9441639</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.1534048</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8138549</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.6660763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.7801771</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8064704</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9476751</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.1384940</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8175115</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3453929</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.7143128</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7946340</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4406663</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.6896328</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8225135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9972440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.0905817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8226032</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.2584332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.5533887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8199990</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9034544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.7420636</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8182485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.6364490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.6826281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8166314</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8746191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.2623249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8137073</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4130752</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.1470097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8224385</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4448190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.0535214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8134799</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7668060</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.5885926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8301878</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.6400662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.5959935</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8142609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8251014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.5784143</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8060953</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.8417178</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.2023228</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8189033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8028103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.2348951</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8135227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4692194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.4648901</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8149237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1801007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.6374716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8082711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7201914</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.7456118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8258383</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.5006215</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.0375606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8104240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7774204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.1432642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8118136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.0901093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.9369760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8088938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7564226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.7037991</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8091488</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1766398</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.8957138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8018946</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3297481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.0848318</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8156979</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7684169</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.2259677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8221388</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3931595</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.3841807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8127892</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7529841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.6056207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8198737</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.7319220</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.7907335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8077303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7232458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.8133642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8095594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0445567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.0380747</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8074384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2914312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.0662435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8074066</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8418976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.2195624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8235629</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3386016</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.3137150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8120590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7348647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.3949439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8215842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4523097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.5923769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8030253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7045143</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.6533403</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8050337</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0184159</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.7953431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8081139</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1314820</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.8191974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8034639</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7837696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9326007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8223084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2022314</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9890828</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8103986</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8242310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.0894621</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8412958</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1434970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.2084288</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7963635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7452156</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.2826682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7976526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8090741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.4017979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8023173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1222357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.4249261</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8005076</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7471601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.5215088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8211561</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0167664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.5635199</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8082536</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0591774</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.6380415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8715663</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7628857</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.7379464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7905687</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7301630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.7971204</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8044106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8607254</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.8956303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7968694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2032049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9227404</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7971274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7800884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0067427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8201199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8692441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0360790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8052211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0944312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0891807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8743900</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6195773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1683340</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7908607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7190328</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2285440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8081302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8796434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3014858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7941512</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1591486</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3269294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7947581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7711668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3970295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8198909</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8699061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.4170338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8055148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0922203</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.4574211</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8726347</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5477108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5200950</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7920831</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7272358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5770110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8090352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9083568</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.6311387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7923070</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1164694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.6538228</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7930965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7937927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7115121</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8209583</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8323646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7251610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8070842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1296359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7566723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8727241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4470727</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8009457</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7943990</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7895164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8559775</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8073387</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0447347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8920214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7909996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1172595</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9140792</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7915462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8835142</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9609481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8230805</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9088034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9679943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8102357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.2675839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9904187</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8757897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3288409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.0163777</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7984748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1208047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.0621616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8046147</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1944494</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.0771678</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7896270</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2832280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1053727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7933697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1128598</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1395459</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8289482</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4228644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1347486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8207045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4877605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1453072</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8782959</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6659801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1674183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8036143</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4557808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1953966</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8126725</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2129817</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2266391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7822867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4569661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2350751</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7956016</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1459171</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2680063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8307819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3805083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2581518</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8233215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7389427</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2561444</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8701662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8158696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2768834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8091418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6522544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2947428</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8237378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9235674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3328046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7734951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.7327689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3227788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8049380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2755284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3656880</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8367918</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4775226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3407132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8278525</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5951189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3380644</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8582271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8023705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3611218</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8079694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7832616</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3756612</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8302535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8006649</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4091225</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7653648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.6007014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3924144</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8039648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2569748</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4444454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8371701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2162669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4148471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8263628</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8976602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4071737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8578094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9468623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4160169</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8156146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8383790</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4263686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8387811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6382078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4630018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7642991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.1292250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4391250</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8180577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2268666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4935168</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8420708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4462716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4587430</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8328126</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3812534</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4542642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8528121</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8177190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4762711</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8058013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7956774</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4883282</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8324235</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7959636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5091964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7523575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3173044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5107221</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8024427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2899651</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5504035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8386499</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0380290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5198502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8272788</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2539392</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5033008</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8690551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9537730</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4998777</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8183669</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8676352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5079717</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8439351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6360067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5486682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7602982</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.5057383</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5205305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8258166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1930080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5475464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8430791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.7126165</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5335582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8381027</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1071927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5239182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8503766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7884387</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5605251</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8025015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6793737</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5673835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8252851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0936309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5853111</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7441857</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6892803</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5846900</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7890090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2962166</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6194682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8336915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3166371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5999776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8301045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2582728</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5664019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8779447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7662063</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5656901</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8162352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7889164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5790294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8467562</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.475486</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.769696732858e0 2.248948630503e0 1.368966636576e0 -8.340392307546e0 5.429709793137e0 9.640154138125e-1 -4.327380538384e0 1.153778736094e0 -3.828967101494e0 -4.516653382197e-1 -5.466211418955e0 1.375762486213e0 -3.859172189186e0 1.972165808787e0 9.174864955012e-2 7.795278115089e0 -1.091601894427e0 -1.596201602075e0 -5.265775870795e0 -1.039577046484e0 -6.379027750714e-1 3.979132135295e0 -2.193248381148e0 1.472014392184e0 1.316732315305e0 1.140605782377e1 1.002201401543e-1 -3.141174273302e0 5.854075181824e-1 9.435506478221e-1 2.464675254690e0 5.299075313395e0 1.407090501771e0 2.469685746327e0 -1.071717026885e1 -4.210043432148e0 6.031502042483e0 4.556996306968e0 8.811753879007e-1 -3.929574245330e0 3.915907193981e0 1.110542482050e0 -5.281911508846e0 2.699968447519e0 -3.793413418093e0 3.490399389991e0 -3.642776181000e0 1.325531700425e0 -3.357516093807e0 1.878545279192e0 5.049980482738e-2 7.499772341117e0 -6.736056919530e-1 
-7.816483426603e-1 -3.714201802640e0 4.972200291989e-1 4.786813758945e-1 1.310966215755e0 -3.371837499651e0 1.113472313489e0 -4.266111807108e0 6.534896448938e0 6.883931999382e-1 -3.070634587353e0 6.194363103383e-1 6.137302488617e-1 4.465407740438e0 3.957495612225e0 1.301196955656e0 -7.568091445574e-1 -6.583828042362e0 1.424674519802e-1 3.645650499105e0 5.206392076869e0 9.614733159004e-1 -3.889517055249e-1 5.160714186713e0 1.283247144038e0 -1.314417211718e0 4.824828291572e0 -7.380824821759e-1 1.639370611623e0 -2.676030275338e0 -1.778746046590e-1 -1.057220090401e1 -9.256768289728e-1 -3.703167352494e0 6.737919640566e0 -2.145677431581e0 -3.334082587238e0 -6.237544212865e0 9.085477760074e-1 1.752043881566e0 7.296822030288e-1 5.002162705862e-1 2.793333522157e-1 6.370177451589e0 1.725170955550e1 -3.246736464569e-4 -1.181950608416e-1 4.846987073400e0 7.375511828988e-1 3.848760001233e0 4.556686534305e0 2.043111492060e0 4.874967203968e-1 -5.516945354506e0 -2.710679014798e0 -1.842990878581e-1 -1.710715262624e0 
-4.572633360244e-2 5.506713091502e-1 4.707556257059e-1 -2.248317781191e-1 -8.190523585581e0 -5.216626969894e-2 1.225103119298e0 -1.982650398115e0 9.094544752040e0 6.619216042571e-1 4.311619114532e0 -9.562110746998e0 8.019427679570e-1 -9.558188080458e0 -2.900223036719e0 -2.130815270199e-1 9.147661018726e0 4.745642235444e0 8.042312720779e-1 3.224944113847e0 3.439037624042e0 1.915631880223e0 -1.396147464584e0 -3.822973694085e-1 5.912733618559e-1 8.198913800741e0 7.218821912685e0 1.851442555606e0 -6.021247476027e-1 -2.099490553586e0 -5.037963391371e-1 -1.113705114413e0 2.093283499874e0 1.577697041427e0 -1.343093768019e0 -1.839760257804e0 2.479051210886e-1 2.284656038938e0 1.147856889061e0 -2.284747612989e-1 -8.020403266082e0 -1.291103262336e0 1.477703084513e0 -7.725237780311e-1 7.524314669641e0 8.797119545563e-1 6.094487527866e0 -8.802649912313e0 5.296620201536e-1 -1.071530321368e1 -4.273154998727e0 3.270991438500e-2 6.004279926900e0 5.689574934234e0 3.189950544502e-1 5.316694880468e0 4.170322422187e0 
1.788231712012e0 -1.332938468650e0 -2.003035887926e0 5.062819276943e-1 8.216432053874e0 4.403209408113e0 1.462994920262e0 -3.873223211709e0 -1.681749512190e0 -2.197143307696e-1 -7.773495877356e-1 4.050036501658e0 1.671370512468e0 -2.120843717844e0 -9.692491992445e-1 1.094709963400e0 1.653654643271e0 4.916702133130e-1 3.267176494867e-1 -5.953628865025e0 -3.955427006542e0 1.071539648987e0 -3.524583761831e0 9.751752962107e0 1.289757436231e0 1.303345305755e1 -1.002178680940e1 4.199068752325e-1 -1.491833974560e1 2.065306036095e0 3.460537235596e-1 9.092679697914e0 2.807778856850e0 7.731879116395e-1 6.478179620240e0 -1.635168046800e0 -3.168133878999e0 5.570842995119e-1 -7.941763591657e0 1.937080881047e-1 4.247156643505e0 2.777627276516e0 1.844228474115e0 -9.470718163918e0 2.600029118814e0 -3.662299864460e0 2.825040836651e0 2.340465386393e0 5.769289655345e-2 -7.886283349261e-2 3.463838689603e0 8.632139061573e-1 -2.456759078814e0 -3.095936349449e0 1.227159964408e0 3.163665760914e0 -1.602411834604e0 8.642670518325e-1 
-8.094827903148e-1 1.908992531370e0 -5.859227186736e-1 -3.395426135909e0 1.160858158352e0 -1.287009253264e0 2.644636079591e0 2.295820864608e0 -3.589396610278e0 -1.653675425326e0 -4.778015847507e0 -1.052726749902e0 -3.292951961669e0 7.141464777398e-2 1.896501961203e0 2.008561446865e0 1.345237137914e0 -1.611858543599e0 7.173221276816e-1 -1.377063566983e0 2.091890816090e0 -8.595941389593e0 -8.017510453617e0 7.699447909453e-1 1.012694612233e1 -1.148018836592e0 7.466835956725e-1 -4.895512567761e-1 4.150665866251e0 1.478106907130e0 -8.521513125433e-1 -1.187232370489e0 -3.265914139683e0 4.287177029978e0 -2.803393311837e0 1.645151320072e0 -4.111689150380e0 2.564757594553e0 -1.314424305741e-1 -2.658972327128e-1 1.464202471774e0 -2.765112304545e0 1.903216447576e0 -4.177696967880e0 -6.769411680722e-1 1.111373750067e0 -1.177323071913e0 1.411370134496e0 -7.452400441943e0 1.037933833758e0 1.447005694265e0 3.685321651983e0 5.407490609144e-1 4.554994522002e-2 -1.138953991846e0 -2.021459172504e0 1.473951227889e0 
3.064783148300e0 -6.467746875615e0 9.927208682088e-1 4.382975294403e0 -4.805633030963e0 2.318790807485e-1 2.748287213573e0 9.215425234750e-1 6.287753979485e-1 -4.861933078200e0 3.827719337162e0 -3.085073174116e0 3.970281180435e0 -4.996029912072e0 -8.038891099399e-1 -1.714424483706e0 1.046729210233e0 -4.352717300812e-1 -2.385833221582e0 2.634070232913e0 4.969824536360e-1 4.118410524803e0 -2.319952273878e0 2.703927472045e0 -1.739758979910e-1 -2.029895353825e-1 4.963305285251e-1 -7.533331391469e0 1.954290026427e0 1.397350382881e0 3.019323737513e0 2.396270891811e0 1.335509406302e0 -7.607272452628e-1 -2.133524562499e0 2.472838322761e-1 -2.710042332776e0 -7.440040077363e0 2.066720235085e-1 8.243874462004e0 -1.941569978541e0 1.703318484810e-1 4.914761351460e0 -5.379951178822e0 2.306664019326e0 2.403723596854e0 5.362875861009e0 5.443092634173e-1 1.036935635961e0 -4.529933670011e-2 -9.650841447485e-1 6.898846007085e0 -2.577671064608e-1 -1.831676575397e0 1.403891922412e0 8.565665482506e-1 -7.435183176676e-1 
-1.531431599671e0 3.519422027021e0 -1.285209772602e0 -1.864020816778e0 2.135628093219e0 -8.014578674129e-1 3.363222823777e-1 -1.187296059392e0 -1.339531673894e0 -6.112771100348e0 4.241344667451e0 6.575263577108e-1 -1.202642501606e0 2.700921176180e0 -4.373759660122e-1 7.842570212202e-1 1.800540183561e0 7.794543267060e-3 -4.571518110245e0 -2.511922454950e-1 1.547554163478e0 4.197729830636e0 -4.565044991752e0 1.403541926776e0 2.871850519627e0 4.395114932777e0 -1.232077826126e-1 -5.485220627911e-1 3.694695039261e-1 2.479171729476e-1 3.076094157431e0 8.879216474854e-1 5.661887056140e-3 8.165966069602e-1 1.573128242996e0 -5.340691968311e-1 -1.067281268531e0 2.004042063540e0 -2.148203129618e-1 -7.016549445792e-1 2.286657872668e0 4.203897667255e-1 5.613312965745e-1 -9.687331651816e-1 -1.193683260918e0 -5.712596588663e0 4.663593919914e0 1.065410941517e0 -1.537039614999e-2 3.453186303733e0 -1.190968074575e0 2.961652268095e0 1.609669441965e0 -5.203677900351e-1 -5.787888565586e0 9.300840005953e-1 5.200940894552e-1 
4.066632984352e0 -3.485718405394e0 2.335127793996e0 3.484982034784e0 4.060674915582e0 -1.650090536885e-1 -4.940841468210e-1 2.606684083476e-1 2.617047195144e-2 4.587901883506e0 -6.777243530170e-1 1.624102667847e0 7.672017202779e-1 1.268266651122e0 -7.980616925306e-1 -3.336160216962e-1 2.104752293400e0 -1.527179411631e0 -1.068108751191e-1 1.504332813201e0 -8.025168683561e-1 4.041698981698e-1 -7.558403903920e-1 -8.761038361170e-1 -5.969995892290e0 3.181440776655e0 8.109917433088e-1 -1.259211932770e0 2.923389794868e0 -4.017530080126e-1 -5.736131166012e-1 6.378015903095e-1 -6.188211253313e-1 -5.618476993066e0 3.822543669593e-3 1.686452340104e0 4.937698225370e-1 -9.387905535390e-1 -1.949919824094e0 2.259333881324e0 -7.148033755880e-1 -9.377920520025e-1 1.037740862062e0 -5.019143608182e0 1.155538556766e0 -1.473721822640e0 8.314721253795e-1 -4.031657326058e-1 -1.329726388637e0 -3.966061641523e0 1.879564431457e0 -1.384453678874e0 -5.673183000463e0 1.196787182636e0 2.375346903716e0 2.233184004607e-1 
-3.730439320043e-1 -2.704669776301e-1 6.434670019511e0 1.253720512172e0 2.446929401143e0 -1.007402280878e0 -1.145038819943e0 1.571690011268e0 -4.752148178507e0 9.184938479013e-1 -4.675414974539e-1 1.874292227074e-1 -6.317504905942e-1 -4.256661260349e-1 -4.562944097747e0 -4.952217717258e-1 -1.139331263601e0 5.533074637936e-1 -1.629900409217e0 1.213566706853e0 1.106774375820e0 -2.214155351485e0 2.640101750825e0 -7.527692774040e0 2.195248729570e0 -4.073489398335e0 -1.438898463057e0 -5.442271963444e-1 1.830995968559e-1 -4.492222246864e0 1.334054100774e0 -3.109403562885e0 -4.079990218302e0 1.232362821753e0 4.059601790436e0 -6.419787325983e-1 -4.896251412590e-1 -1.134067692665e0 5.976857137055e0 1.179863980428e0 1.173240157768e0 2.208087234047e-1 -2.133416730451e0 2.686816772373e0 -3.789094442994e0 1.119134518412e0 5.148521383339e-1 -1.159158516303e0 -5.949831247722e-1 9.525484425105e-1 -4.454228296418e0 -4.723636116365e-1 -2.593358136474e0 -8.118097662795e-1 -9.123667069378e-1 -1.706588677870e0 -4.706062606343e-1 
-1.531075118687e0 -5.885998994332e-1 -4.732475100742e0 1.556051889045e0 4.145897072722e-1 -7.087826788295e-1 -6.091551188154e-1 -1.789276196710e0 -4.797433752502e0 1.548749350473e0 -8.255297859275e-1 -5.029678153313e0 7.273623385921e-1 3.454174739163e0 3.220190984524e0 -3.792176583767e-1 4.146177093816e-2 6.996426117350e0 1.321897614708e0 -3.339338450789e-1 -1.623134791817e0 1.469912161520e-1 2.553351815611e0 -4.563561904653e0 -1.027458741430e-1 -1.188299239091e0 9.168220092721e-1 -2.283242113035e-1 -3.187343115728e-1 -8.740424443269e0 -3.287751917064e-1 1.006468346336e0 -5.525952812976e-1 2.062802412110e0 4.937738960253e-1 4.764234801743e-1 5.053162721034e-1 -7.175718442976e-1 5.304970516927e-1 7.305623299155e-1 -1.643469773581e0 2.647060832634e-1 -5.371760751253e-2 7.565008265274e-1 3.645267472373e-1 2.253207300538e-1 -3.974435128341e-1 -3.214645403061e-1 2.073796842106e-1 5.259844722522e0 -7.243377837440e-1 -1.908438692987e0 -2.419992687921e0 -3.656389387379e0 -3.481034371951e0 -6.559395529918e0 
-6.823652279417e-1 -2.638600077667e0 -2.947861819147e-1 3.192464750674e0 -4.537320461073e0 -2.453687690900e0 3.013570403023e0 -4.256174763612e0 -2.554407576348e0 -3.767981133321e0 2.116446254243e-1 -1.388201990694e0 -2.196585436919e0 1.577969266387e0 -3.350008669957e0 -4.041168947224e0 1.391905752866e0 1.319091616532e0 -3.840837274111e0 -3.783520455138e0 -4.040053915882e0 -3.508706415279e-1 -2.485597975625e0 -3.588270434230e0 -4.943069884417e-1 -3.640849915724e0 -1.798642725982e0 -5.994995713825e0 1.462724547665e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.609909655534e-1 1.706968530553e-1 -1.795412265351e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.725170955550e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.441039445546e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.725170955550e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019964633956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.157773349204e-1 5.459955801139e-1 3.920403916674e-1 6.608973411021e-1 4.758373508512e-1 5.712871517741e-1 2.608306065112e-1 5.045473726569e-1 5.569761858083e-2 4.928091190422e-2 3.526020743464e-3 2.994184371367e-2 5.430510941628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983461638606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146618676085e-1 4.990555313913e-1 4.532030231342e-1 7.459086345198e-1 4.969016242695e-1 4.609102688049e-1 1.766678444004e-1 4.708945975108e-1 4.394700133802e-2 2.998683128379e-2 3.912901961484e-3 3.454707765533e-2 5.286443472771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990431348590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.777410502065e-1 5.131504680070e-1 4.363221250916e-1 8.289368812464e-1 5.091552177561e-1 4.333074865778e-1 1.482382839327e-1 3.201989814130e-1 5.305566142393e-2 5.183818026727e-2 2.801045414587e-2 3.839616855646e-2 5.208038996510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003870146063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021131846549e-1 5.087930837350e-1 3.944541510315e-1 7.574848450122e-1 4.685321797519e-1 5.397668652797e-1 1.965270102537e-1 4.590565768826e-1 5.875048863736e-2 3.997186745171e-2 4.480992126453e-3 2.833375273634e-2 4.560514851000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955988731064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.588003679758e-1 5.166720423426e-1 4.901524387466e-1 7.346029272915e-1 5.084135498381e-1 4.523406622726e-1 1.321549810088e-1 3.888616554630e-1 5.060536911112e-2 4.223721717767e-2 1.054710015005e-2 2.621843400579e-2 4.438198568000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918476271880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.768130009819e-1 5.366644993544e-1 5.401191692947e-1 6.827224090789e-1 5.060185000884e-1 3.942601366605e-1 1.131461232437e-1 3.946782949441e-1 4.826297612955e-2 2.835003843507e-2 1.782252245352e-2 3.356848485674e-2 4.605011635893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927676198729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176869890588e-1 5.817513969323e-1 3.860418840658e-1 6.142413610047e-1 4.364641437364e-1 5.063042896623e-1 1.962698326699e-1 5.370184960056e-1 6.580686825928e-2 5.245984344533e-2 2.725284735785e-2 4.753589038097e-2 5.884235614940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954325284435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743388834510e-1 5.413621040531e-1 3.733200839600e-1 7.218501509400e-1 4.593424268521e-1 5.505372229875e-1 1.746512582887e-1 4.715496272419e-1 4.976842979139e-2 4.579688034466e-2 9.195201197583e-3 2.679391696918e-2 5.581909835830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982703664754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.321126565540e-1 5.330889847515e-1 4.117114679283e-1 7.072501277028e-1 4.127691383202e-1 5.633671878947e-1 2.312923258818e-1 5.131333234879e-1 5.395213335140e-2 4.461261712463e-2 3.153746148092e-3 3.257471053346e-2 4.368524507503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979254717052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761512330244e-1 5.253067146062e-1 4.317241790434e-1 7.605200452855e-1 4.555310645201e-1 4.702072530262e-1 1.877272999863e-1 4.968168367304e-1 4.853019941352e-2 3.278985631505e-2 6.348321126553e-3 3.688870909811e-2 5.071300487599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959922587291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.598573884567e-1 5.041202995169e-1 4.259698755725e-1 7.457247786265e-1 5.324649288252e-1 4.880038365704e-1 1.238631049794e-1 3.943457381738e-1 6.009370819037e-2 3.745934007649e-2 9.237917018565e-3 3.462779001003e-2 4.415388127459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956704338789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.137060527817e-1 5.510337259376e-1 4.491403255277e-1 7.327209378186e-1 4.606847824208e-1 5.081166573979e-1 1.767748960279e-1 3.138798000180e-1 6.876430085953e-2 4.781340226750e-2 4.062828285626e-2 4.779560284687e-2 4.564557202855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008632952795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176405529429e-1 5.446148978467e-1 3.890886175261e-1 6.706528471067e-1 4.477408543919e-1 5.727718174451e-1 2.543201559584e-1 5.205654064452e-1 5.633330389403e-2 4.803770563837e-2 3.164181684925e-3 3.191073522371e-2 5.179187669115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990177020961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757159825159e-1 5.182074032450e-1 4.549786371449e-1 7.364721641909e-1 4.606229102270e-1 4.646020218506e-1 1.979469754126e-1 5.080869992178e-1 4.571182746270e-2 3.116009313720e-2 5.041289534992e-3 3.981950395455e-2 5.181121306710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955569292604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.442044960786e-1 5.450043793560e-1 4.323870984864e-1 7.606152560090e-1 5.523487839121e-1 4.420131499929e-1 1.494979203585e-1 3.205347733539e-1 5.061571207677e-2 5.260452985022e-2 2.913813304778e-2 2.934787083804e-2 4.725718924365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999272462040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808958809076e-1 5.260807680947e-1 3.968483476603e-1 7.393498765797e-1 4.758581931672e-1 5.407160635630e-1 1.949353756698e-1 4.573725804410e-1 5.714501745019e-2 3.749562002516e-2 7.355264253830e-3 3.626192382455e-2 4.895755040292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958012436146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.515518517034e-1 5.204028020113e-1 4.871269770673e-1 7.394898562466e-1 5.137821542772e-1 4.491323698947e-1 1.317151484978e-1 3.889187950895e-1 5.021050912939e-2 4.280202887671e-2 1.091775675909e-2 2.689720631952e-2 4.506498027391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931586219062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.683389979530e-1 5.326602770810e-1 5.299314415135e-1 7.114601534000e-1 5.058216601751e-1 4.042494785476e-1 1.139384395618e-1 3.905166981120e-1 4.884659440055e-2 2.810583426648e-2 1.572306437342e-2 3.512576907204e-2 4.686781060519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931312180025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589139164554e-1 5.570141753372e-1 3.950072780199e-1 6.505744306056e-1 4.328121333971e-1 5.055888340747e-1 1.751833626777e-1 5.211745993210e-1 6.395875306022e-2 4.818497238143e-2 2.217199955679e-2 4.542631583769e-2 5.530140930073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938658129092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761662751301e-1 5.467903499872e-1 3.648044990952e-1 6.943819803046e-1 4.679317000754e-1 5.638701627445e-1 1.715905355330e-1 4.642883454749e-1 5.018403725115e-2 4.874525537555e-2 8.100714278121e-3 2.980526631716e-2 5.199900752509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001827519421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.240468794146e-1 5.389616109412e-1 4.105094905876e-1 6.885071335910e-1 4.181815523037e-1 5.643300336987e-1 2.411042876437e-1 5.332840892671e-1 5.386570730442e-2 4.251443314169e-2 3.080375197137e-3 3.752557346543e-2 4.591635286528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969382669461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951207843077e-1 5.252940159384e-1 4.622993382360e-1 7.620635848412e-1 4.408255501162e-1 4.459978015071e-1 1.657705355968e-1 4.988257773172e-1 4.721298452664e-2 3.264447553607e-2 7.141386523895e-3 3.655195577348e-2 4.963447924038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986504471639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.436252616701e-1 5.023479041420e-1 4.460628724116e-1 7.784071859886e-1 4.930838954741e-1 4.685033488691e-1 1.279810296096e-1 4.329175872226e-1 6.112098234211e-2 3.711219581300e-2 1.040838971141e-2 3.649459922761e-2 4.843921915675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943859501885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.323281551810e-1 5.300209673265e-1 4.458724675217e-1 7.228567892781e-1 4.962390058750e-1 4.948375367170e-1 1.226868071758e-1 3.985299792030e-1 5.903203503200e-2 3.239787351662e-2 1.511679628498e-2 4.710952110380e-2 4.683156766939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982974259288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.299456095989e-1 5.403553997165e-1 3.890904249652e-1 6.735422100824e-1 4.637708783628e-1 5.664764007638e-1 2.333509862830e-1 4.981938526088e-1 5.429979817158e-2 4.660056029776e-2 4.505076353328e-3 3.506386672871e-2 4.777919535523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014738053804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.432154396830e-1 5.288229721774e-1 4.645988543780e-1 7.300745454819e-1 4.202620284739e-1 4.728844641935e-1 2.322001175023e-1 5.473588784056e-1 4.689212166737e-2 2.890804948505e-2 5.071711492152e-3 4.113295576870e-2 5.331591509540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949296916428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.493470789751e-1 5.434718651004e-1 4.544179212310e-1 6.959248012704e-1 5.957202856034e-1 4.567309496083e-1 1.256868044334e-1 3.464712164971e-1 5.240120652190e-2 4.811453615156e-2 1.861971181032e-2 1.963379579549e-2 4.275674342918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949113676927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684207864349e-1 5.589786392241e-1 4.031109576214e-1 6.490157372655e-1 4.579889850821e-1 5.347679860188e-1 1.732211324771e-1 4.597245848291e-1 6.192195880937e-2 3.839237614284e-2 2.632100493798e-2 6.103668809234e-2 5.621283999143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912468191817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.445534370970e-1 5.462051953742e-1 4.482742618250e-1 7.251276130804e-1 4.917918571816e-1 4.253633676840e-1 1.629741057875e-1 3.681070602949e-1 4.904403674176e-2 4.511642123103e-2 2.100249276742e-2 3.452670461327e-2 5.038163813890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955916657877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.323017859256e-1 5.540695489876e-1 5.196450383944e-1 7.350879611606e-1 5.049616982476e-1 4.515033435566e-1 1.441085347869e-1 3.104337765514e-1 4.975007043520e-2 3.802906203006e-2 2.976820134303e-2 4.057621022058e-2 4.568142623790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975472600134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569170233584e-1 5.443594503758e-1 4.260356414233e-1 7.067129343932e-1 4.221019538504e-1 4.879697730885e-1 2.060948141917e-1 5.258776318138e-1 5.941652051025e-2 4.405576162075e-2 1.019403194550e-2 3.231828018136e-2 5.341878338102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002007616236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879439905766e-1 5.154774932300e-1 4.245006507444e-1 7.745195129758e-1 4.489417296000e-1 4.991023726344e-1 1.805190237514e-1 4.916303868620e-1 4.236848555059e-2 3.679709663524e-2 3.963544826433e-3 4.031663272184e-2 5.592669612692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949130037903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.344863753164e-1 5.244796866068e-1 4.214178006541e-1 6.938305086649e-1 3.954277858070e-1 5.668278323230e-1 2.461504438631e-1 4.876188415257e-1 5.778083699905e-2 4.848292222238e-2 3.837767078067e-3 2.715463082840e-2 4.163460601394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012307940744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203598370826e-1 5.453594433184e-1 4.131103073615e-1 7.088569503962e-1 4.692692339494e-1 5.037520294960e-1 2.352420360455e-1 5.248113933368e-1 5.038635184685e-2 3.828961433389e-2 6.089315247778e-3 3.984570357339e-2 5.693572475531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977625791255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.589387984196e-1 4.873962466956e-1 4.254485418556e-1 8.054101273033e-1 5.200334382675e-1 4.626258606730e-1 1.417224174639e-1 4.085059414287e-1 5.452054901374e-2 3.606556235444e-2 6.072338345988e-3 3.082004280882e-2 4.006592662491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012605027584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.039787863316e-1 5.082066805924e-1 4.457038313657e-1 7.920681413009e-1 4.993597941388e-1 4.752633321482e-1 1.462374946362e-1 2.835066271967e-1 6.481093000232e-2 5.111869996231e-2 4.143691579943e-2 5.041459614886e-2 5.049919796072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987235669141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782515599909e-1 5.137506231682e-1 4.116971036115e-1 7.756833523101e-1 4.109179681500e-1 5.175532343803e-1 1.922556559833e-1 5.133735712219e-1 4.640768533487e-2 3.867082660881e-2 3.548737398508e-3 3.631765282267e-2 4.880769815970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018327651348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759520721873e-1 5.168447771492e-1 4.547143244784e-1 7.347650229173e-1 3.929991428229e-1 5.147514282817e-1 2.027331883897e-1 5.397197744620e-1 4.997541326452e-2 3.627511727517e-2 3.631830963066e-3 4.356021762999e-2 5.240534152663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969469079381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.346645391234e-1 5.358525238467e-1 4.104418257974e-1 6.905806450884e-1 4.008140596209e-1 5.479224672338e-1 2.267501251361e-1 5.398481652618e-1 5.122857536810e-2 4.111357254772e-2 3.678455007571e-3 4.071125227153e-2 4.586287307740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050972583701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059173150373e-1 5.408807390354e-1 4.541439906454e-1 6.849933513332e-1 4.198214910371e-1 5.115130586953e-1 2.737214550511e-1 5.757184348218e-1 4.632718088683e-2 3.565142960660e-2 3.950532090676e-3 4.562363352327e-2 5.270997193673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058982311953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.130054614273e-1 5.346713191254e-1 4.387949283837e-1 6.930067608510e-1 4.198501543587e-1 5.072752627282e-1 2.796720434433e-1 5.855067323258e-1 4.493550137722e-2 3.596839458553e-2 3.256625157182e-3 4.737048781612e-2 5.566864037386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997230135253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.110129438081e-1 5.386397438805e-1 4.017872885692e-1 6.722234245552e-1 3.810577694754e-1 5.713358307856e-1 2.623763065494e-1 5.707667960151e-1 4.987715722918e-2 4.537616339374e-2 7.451914271897e-4 4.451748661864e-2 4.751403294550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016457791567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069612109472e-1 5.427291540047e-1 4.208682412112e-1 6.670003350342e-1 3.970798361315e-1 5.635753759714e-1 2.703029987529e-1 5.581735173972e-1 5.366453724020e-2 4.517132720888e-2 2.895560034293e-3 4.273771315391e-2 4.529798447962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965975381607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002897418491e-1 5.280281193341e-1 4.583745581861e-1 7.827036003255e-1 4.195383248618e-1 4.238958518392e-1 1.601292537619e-1 5.225049725993e-1 4.582796581854e-2 2.504438436417e-2 7.622505704326e-3 3.769786703793e-2 5.431823592459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020818287727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347250998606e-1 5.439858479209e-1 4.395872671920e-1 7.230561036673e-1 4.012021807501e-1 5.141541031131e-1 2.253966609488e-1 5.471029691417e-1 5.008514063986e-2 3.239073589107e-2 7.237062846799e-3 4.328351371507e-2 5.861160203940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007117318265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.317548045013e-1 5.338587781064e-1 4.792904692420e-1 7.341777011874e-1 4.252061561657e-1 4.849502816459e-1 2.151753680926e-1 5.238789734799e-1 4.806493677695e-2 2.898906947790e-2 6.091847580616e-3 4.607794959460e-2 4.960098241356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940696926012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809195996012e-1 5.454470863493e-1 4.458748832742e-1 6.848637049646e-1 4.043380382310e-1 4.982411456818e-1 1.618272754805e-1 5.183116759794e-1 5.198240398476e-2 4.749893090416e-2 1.098351166790e-2 3.550236263399e-2 5.490630725907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004393620128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005846529905e-1 5.260263902001e-1 4.904660028437e-1 8.169266893900e-1 4.366311613079e-1 4.071522501498e-1 1.586253667857e-1 4.948614347093e-1 4.547900674192e-2 2.477327978660e-2 9.145922574969e-3 3.871030557866e-2 5.501115706897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989385420620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997834835507e-1 5.060690913507e-1 4.190922207564e-1 7.974173798647e-1 4.155636261347e-1 5.022122003642e-1 1.761993176087e-1 5.039060843593e-1 4.544928054619e-2 3.737609712773e-2 4.111147112042e-3 3.481654228957e-2 4.738894955526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978455609817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756625563285e-1 5.189152931934e-1 4.181361971653e-1 7.366105015592e-1 3.976230170870e-1 5.241298067012e-1 1.936764068242e-1 5.322564671629e-1 4.779952156247e-2 3.751280826502e-2 4.172710459985e-3 4.124120106603e-2 5.071912244231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005305639346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341817257424e-1 5.331965998814e-1 4.502685190479e-1 7.123268683124e-1 4.168957880269e-1 5.200638135514e-1 2.204374331601e-1 5.342419315179e-1 4.893365780174e-2 3.818029527646e-2 3.858546348624e-3 4.731638181907e-2 4.540407886012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056141539503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.126568506583e-1 5.330112447311e-1 4.614411361804e-1 7.269197255169e-1 4.153634869497e-1 4.955568509008e-1 2.767581346164e-1 5.576929989328e-1 4.467814296313e-2 3.318021705673e-2 4.470428158841e-3 4.427448122723e-2 5.013784161068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054076233825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.066928713148e-1 5.353505203543e-1 4.291583304818e-1 7.057745719705e-1 4.156046292083e-1 5.210818573929e-1 2.820138128728e-1 5.768762286661e-1 4.507073748726e-2 3.471592924613e-2 2.311248433623e-3 4.492279973563e-2 5.450269666093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990417128092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016649454509e-1 5.433531106731e-1 4.017384792432e-1 6.510355870895e-1 3.857919252058e-1 5.748142758464e-1 2.647478109615e-1 5.732892152675e-1 5.025810898771e-2 4.783214669370e-2 1.012090662900e-3 4.794365289568e-2 4.693577911461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030479740924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987542086832e-1 5.480218694033e-1 4.283012397398e-1 6.558130511214e-1 4.119948739056e-1 5.583311496497e-1 2.791576732063e-1 5.550835367152e-1 5.269387950366e-2 4.434823083397e-2 3.822513097283e-3 4.800040083668e-2 4.615711422743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949439784503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060059512542e-1 5.312174206138e-1 4.586509210456e-1 7.798517888385e-1 4.425211490465e-1 3.990551545231e-1 1.628095084154e-1 4.963436750775e-1 4.306092975476e-2 2.615082147176e-2 1.004918077644e-2 3.759523100385e-2 5.612805268181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977171167888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650086010798e-1 5.438761177423e-1 4.355738608504e-1 7.235719417943e-1 4.149316547660e-1 4.896755256433e-1 1.866796624879e-1 5.323548177392e-1 4.995568621088e-2 3.476460159397e-2 6.814819345581e-3 4.031189682599e-2 5.365198180795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003571214102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.399023248867e-1 5.327971633599e-1 4.859728247274e-1 7.393769801808e-1 4.142806990815e-1 4.808118725005e-1 2.035222954929e-1 5.301001404856e-1 4.845062346915e-2 2.983270272887e-2 5.115960139907e-3 4.555974541785e-2 4.784788163067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956700288633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816694341736e-1 5.395435288992e-1 4.526927917402e-1 7.035748568445e-1 4.129707013817e-1 4.997926079894e-1 1.654590596726e-1 5.090321493756e-1 5.015437263493e-2 4.503187426548e-2 7.825188920832e-3 3.718749062514e-2 5.176623210966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996910299580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745044187810e-1 5.308175548158e-1 4.536745308599e-1 7.809238347250e-1 4.047846666750e-1 4.429440991025e-1 1.851891027921e-1 5.453193079616e-1 4.891863143554e-2 2.771610041050e-2 5.669909632312e-3 4.234278666866e-2 5.410535571981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939870793451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909107239466e-1 5.413324616609e-1 4.395129954089e-1 7.271465091544e-1 4.029533438354e-1 4.804253675343e-1 1.574926690268e-1 5.218625516431e-1 4.920639780397e-2 3.250618379154e-2 8.411999324414e-3 3.756676889551e-2 5.054282142463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957190249120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715594419258e-1 5.345053940310e-1 4.084449866246e-1 7.194627713862e-1 4.074251503212e-1 5.350576222711e-1 1.793084686829e-1 5.175485526541e-1 4.882863676791e-2 4.438333761196e-2 6.625738648697e-3 3.307265963848e-2 5.096748855648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025915122372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.252386173359e-1 5.360727844555e-1 4.731195837321e-1 7.266092060085e-1 4.030496397555e-1 5.075883186799e-1 2.232972409038e-1 5.501942533434e-1 4.974810275612e-2 3.449121550809e-2 3.605443384838e-3 4.513604558450e-2 4.776467092380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015379203943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077987001454e-1 5.427310495063e-1 4.440066013220e-1 6.754729562405e-1 3.896085596162e-1 5.075532526908e-1 2.673587007308e-1 5.888330537211e-1 4.666467538721e-2 3.441116046962e-2 3.093616448922e-3 5.046158523142e-2 5.738529243247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028462574930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.227213307171e-1 5.285243787709e-1 4.224259228461e-1 7.031131661574e-1 4.461631276434e-1 5.145701128489e-1 2.583117948590e-1 5.496260933431e-1 4.387478281313e-2 3.987373203652e-2 2.284174561568e-3 4.415003038733e-2 5.282392794587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023805322098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001503802974e-1 5.388581047945e-1 4.250453498534e-1 6.603155852925e-1 4.121640498076e-1 5.606345467550e-1 2.868789850341e-1 5.516565655844e-1 4.700480163478e-2 4.209655271114e-2 2.072043843028e-3 4.531674178975e-2 5.161161470054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007372101086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.060508176286e-1 5.472568829001e-1 3.985451840892e-1 6.699606472873e-1 4.447971473423e-1 5.529757717585e-1 2.674568145099e-1 5.286724226730e-1 5.389263220487e-2 4.571850123382e-2 5.210000457816e-3 3.832200591610e-2 4.851327308422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927650482153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140228089293e-1 5.690683072986e-1 4.969243603968e-1 7.096444272005e-1 4.770010812012e-1 4.679448664937e-1 1.560842250071e-1 3.341204031523e-1 5.255597391296e-2 3.855537885939e-2 2.797554158406e-2 3.903536096737e-2 4.471774714996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974772164118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.374312380362e-1 5.447582071131e-1 3.951136344204e-1 7.521529660869e-1 3.963873033518e-1 4.960076808433e-1 2.114486549546e-1 5.476450175473e-1 4.804466190177e-2 2.656091776234e-2 7.964016578663e-3 4.620875784198e-2 6.504910767932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031259870245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.449310514855e-1 5.357362518881e-1 5.161715767734e-1 7.227226303061e-1 4.226306947377e-1 4.639243243263e-1 2.213261368439e-1 5.104917809839e-1 5.063547835370e-2 3.382007122218e-2 9.248083531560e-3 4.641610577326e-2 5.320568401967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.885360302247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.365660796496e-1 6.013383553648e-1 3.727643369613e-1 6.606411509407e-1 4.368182511176e-1 4.629644309974e-1 2.115007455495e-1 4.620147338621e-1 6.543078630129e-2 6.015383684576e-2 2.583120906479e-2 3.854046598843e-2 5.079591960346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015318916942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.543260898884e-1 5.401139375449e-1 4.383609342341e-1 7.429522720198e-1 4.300861859091e-1 5.052199602712e-1 2.097911095104e-1 5.103693875163e-1 5.227283300005e-2 3.370239253028e-2 7.647922832131e-3 3.800818199012e-2 5.246770969477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959092237022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877019229544e-1 5.390823060556e-1 4.052804097266e-1 7.392158636557e-1 4.988503660924e-1 5.221317349421e-1 1.695655022432e-1 4.217076004866e-1 5.300787464260e-2 4.181541212341e-2 9.668065990757e-3 2.463853459301e-2 4.642664351579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977016468909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.338558721159e-1 5.060724281059e-1 4.341547916189e-1 7.603110035237e-1 4.633178369728e-1 4.957995988374e-1 1.351210173119e-1 4.695089738339e-1 5.171679639492e-2 3.301980547183e-2 6.592169561274e-3 3.874032400594e-2 4.880585115507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971213848940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088841251357e-1 5.124451889059e-1 4.444436078496e-1 7.771929168704e-1 4.260727748610e-1 4.689774232609e-1 1.643790860293e-1 5.024731414143e-1 4.837507901242e-2 3.041797900695e-2 5.018501358334e-3 3.506827077002e-2 4.746575446536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944939987937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947108285558e-1 5.424550256455e-1 4.570446191113e-1 6.893045494751e-1 4.303440463128e-1 4.950836995978e-1 1.570761783268e-1 4.927042744226e-1 4.981069795511e-2 4.430701209257e-2 8.688014290183e-3 3.358714272523e-2 4.982389942582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944325244515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.358485099414e-1 5.305585132364e-1 4.710458590217e-1 6.497925458766e-1 4.773931338706e-1 4.785114937645e-1 1.556884905087e-1 4.207361921534e-1 6.809579147173e-2 3.676869942743e-2 2.186626640652e-2 4.472173540458e-2 5.329801343176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969724846395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.349829748397e-1 5.437247680710e-1 4.561237303328e-1 6.920419674079e-1 5.109116043138e-1 4.209160382749e-1 1.614994284139e-1 4.151209451228e-1 5.590501168888e-2 4.323760402283e-2 3.655999541426e-2 4.328225418043e-2 5.541852431175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917896372952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902095457522e-1 5.723553791150e-1 4.816929758526e-1 6.832237252798e-1 4.575641301742e-1 3.602282412670e-1 1.654430662612e-1 5.023094720636e-1 4.664883612483e-2 3.250211503939e-2 2.025248933641e-2 4.971368070081e-2 5.575271598493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034116905649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.430168202670e-1 5.354619664667e-1 5.184311813227e-1 7.387164540843e-1 4.566013517368e-1 4.627645820381e-1 2.260058670250e-1 4.828283445233e-1 4.788612760719e-2 3.295648810138e-2 1.021880783147e-2 3.634095634801e-2 4.288795829704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938359895230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.284414543282e-1 5.417812218747e-1 4.446614710014e-1 6.398232422838e-1 4.840800639687e-1 5.030400147657e-1 1.564070196375e-1 4.168568943062e-1 6.609537955067e-2 3.894689452549e-2 2.232465612724e-2 4.387907784231e-2 5.202250501805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974065201883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806631594728e-1 5.451472043044e-1 4.085913516353e-1 7.479020558164e-1 5.420436099534e-1 5.213136998025e-1 1.655970960724e-1 3.775930279800e-1 5.441918335311e-2 5.164614077102e-2 1.364890982591e-2 1.934104115020e-2 4.615872174584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020147045783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.222288223733e-1 5.299931164990e-1 4.411177845827e-1 7.123213714689e-1 4.212521278973e-1 5.082221859156e-1 2.628674791645e-1 5.452296286925e-1 4.308102415710e-2 3.611907783175e-2 3.452749634570e-3 4.427926788109e-2 4.998240968442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032567019404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929956420390e-1 5.503372843909e-1 4.195708032042e-1 6.592325567332e-1 4.233389821608e-1 5.607058358051e-1 2.793279432129e-1 5.542830459308e-1 5.149878073263e-2 4.402567005164e-2 3.694714321208e-3 4.536640402404e-2 4.818935679765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947050963985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917904079700e-1 5.538339344617e-1 4.105679835229e-1 7.194871743792e-1 5.519094206963e-1 5.093481710777e-1 1.657297624037e-1 3.534254411597e-1 5.534454679000e-2 5.550117104474e-2 1.671139334282e-2 1.904080603547e-2 4.436075110083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965397765870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.485885625533e-1 5.329372936534e-1 4.607591523142e-1 6.810934872641e-1 4.986576033563e-1 4.698601521498e-1 1.570110125899e-1 3.872952199491e-1 6.421118584074e-2 3.771992191211e-2 3.250690161297e-2 4.450042850267e-2 5.025684417111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959822526336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.180506798919e-1 5.223692981823e-1 4.799811713479e-1 7.976712607872e-1 4.439035164556e-1 3.816400701265e-1 1.557555889579e-1 4.924431014292e-1 4.385571855288e-2 2.468466991966e-2 9.951164737117e-3 3.619302654072e-2 5.332325940750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962685270589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033896003958e-1 5.276176855177e-1 4.491470185015e-1 7.094600941744e-1 4.400985520201e-1 5.031346737928e-1 1.552256485586e-1 4.915411716089e-1 4.843800545048e-2 4.153642993694e-2 6.720457853282e-3 3.697269290828e-2 4.940323987048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951663018886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.536495085584e-1 5.308985762270e-1 4.594535194312e-1 6.859423294600e-1 4.894263632741e-1 4.703057536717e-1 1.459353348604e-1 3.938644216117e-1 6.440975391971e-2 3.596357526608e-2 2.786808273909e-2 4.364841318682e-2 5.029738668024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934748774473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.201126688519e-1 5.419072241585e-1 4.315121813888e-1 6.595033197181e-1 4.852241168155e-1 5.230884142854e-1 1.480052113366e-1 4.117077458687e-1 6.432538466715e-2 3.858711587448e-2 1.484631462127e-2 4.313731145847e-2 5.279176542806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999955559818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693173676655e-1 5.273440333218e-1 4.273916492707e-1 7.822841894591e-1 4.082777341674e-1 4.793665942712e-1 1.959232822762e-1 5.374304622651e-1 4.810920992461e-2 2.910913524501e-2 4.716813676043e-3 3.869562443888e-2 5.198946383690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006680722604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.182020871467e-1 5.427517264623e-1 4.688832417888e-1 6.875694489341e-1 4.141261151202e-1 5.156047178157e-1 2.379307799377e-1 5.408381708504e-1 4.863863665957e-2 3.607395363648e-2 5.108909106758e-3 4.529036573138e-2 4.566256941333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934386641796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.185033571230e-1 5.425853766902e-1 4.670946350319e-1 6.485680659736e-1 4.609218004361e-1 4.882401648391e-1 1.496895662024e-1 4.440784653704e-1 6.189431933147e-2 3.626825481786e-2 1.508313466782e-2 4.697150550430e-2 5.448799580767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945857555030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736143871212e-1 5.624198336898e-1 4.132612264721e-1 7.086149975896e-1 5.343515146915e-1 5.141989231862e-1 1.689891362311e-1 3.788833887638e-1 5.347302233891e-2 5.433233929917e-2 1.606025640135e-2 2.103850751513e-2 4.662002173012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031669986279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.163957935363e-1 5.372591218015e-1 4.555237944988e-1 7.225907367521e-1 4.236945259165e-1 4.902417762534e-1 2.588006280240e-1 5.510297475619e-1 4.371663085727e-2 3.306985627520e-2 4.691219895184e-3 4.431945589646e-2 5.033669901059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011719819482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.112886207411e-1 5.439174086455e-1 4.421850058377e-1 6.934487966585e-1 4.102676161191e-1 5.351365906841e-1 2.591938835616e-1 5.300948496770e-1 5.536859102090e-2 4.456967695743e-2 4.568654232115e-3 3.678701527893e-2 4.489311006824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964769793862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798082589457e-1 5.423930608563e-1 3.924545386375e-1 7.265021492691e-1 4.892800503022e-1 5.331301937324e-1 1.723444308400e-1 4.507873878505e-1 5.208162455078e-2 4.071970278288e-2 9.000055878380e-3 2.718831494767e-2 4.908002526889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997598409659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.228836131428e-1 5.335738544264e-1 4.826949688286e-1 7.186219797268e-1 4.715350202351e-1 3.869925977187e-1 1.750589492506e-1 4.570140795915e-1 5.876007413037e-2 4.346995292694e-2 3.954783383124e-2 4.713135027713e-2 6.031413557284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917810463693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.308853297098e-1 5.552162863327e-1 5.002090745902e-1 7.343752796717e-1 4.640322217500e-1 2.938386191836e-1 1.505016254986e-1 4.921192796835e-1 4.422365081609e-2 2.926669543929e-2 2.109079552158e-2 4.640622124392e-2 5.564538425213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950205229414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737048515669e-1 5.506317991912e-1 4.621796921419e-1 6.910872294070e-1 4.256772733822e-1 4.960876623410e-1 1.709654282367e-1 4.907800935162e-1 5.277422607292e-2 4.539805134874e-2 8.819006997820e-3 3.392552366682e-2 4.817439154435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964499219733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652059857708e-1 5.480778780465e-1 4.421687185397e-1 6.924570950790e-1 4.423368378757e-1 4.944266591762e-1 1.720252016706e-1 5.153290653921e-1 5.304713576057e-2 4.029463563307e-2 1.024389544729e-2 3.729673821945e-2 5.158937312237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984872225213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088550561161e-1 5.163920461502e-1 4.270915240401e-1 7.542911927652e-1 4.419206522026e-1 5.052518316272e-1 1.596803063250e-1 4.778521899956e-1 5.517454284009e-2 3.659390707320e-2 8.282237055942e-3 4.135937250764e-2 5.212736651452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981526540842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035926643498e-1 5.186849291731e-1 4.500406406218e-1 7.655569081462e-1 4.178874919446e-1 4.753341085466e-1 1.666603223608e-1 5.106478627632e-1 5.134950720095e-2 3.451499355779e-2 4.200998018145e-3 3.643983061427e-2 4.661628354523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005934729941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.414651134804e-1 5.316361201551e-1 4.760537590111e-1 7.287105198435e-1 4.188453774325e-1 4.959625177817e-1 2.154134291193e-1 5.267624649431e-1 4.731368957216e-2 3.209209791039e-2 4.994024671460e-3 4.036287147222e-2 4.632274454801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985016774226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033034522555e-1 5.128988886877e-1 4.229323258771e-1 7.612926796614e-1 4.520188873822e-1 5.006912351690e-1 1.581768022051e-1 4.988199259622e-1 4.949424643105e-2 3.653315058748e-2 5.172545575201e-3 3.553007461103e-2 4.815255982129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977629397815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047902554330e-1 5.123497003823e-1 4.185233523727e-1 7.633497479439e-1 4.569479884120e-1 5.150043149257e-1 1.679829364081e-1 4.702706623386e-1 4.585973307068e-2 3.852454556723e-2 4.858752979569e-3 3.083608405138e-2 4.833132392951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016064789092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.108106095090e-1 5.427290995223e-1 4.126547009428e-1 6.908583412539e-1 4.209345964906e-1 5.367125107845e-1 2.484437408440e-1 5.704921605760e-1 4.689696831104e-2 3.776539049076e-2 1.774082238340e-3 4.343659794042e-2 5.255599018800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001013572490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.082825735013e-1 5.469931985654e-1 4.082038217692e-1 6.785306957082e-1 4.073680291273e-1 5.645495573546e-1 2.478265230704e-1 5.541049991429e-1 5.168667510877e-2 4.360841354763e-2 2.015423323631e-3 3.998150410178e-2 4.786215816891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017706780624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658497146370e-1 5.235310229421e-1 5.157315460294e-1 7.459277165410e-1 4.452386319295e-1 4.423299763330e-1 2.042280385345e-1 5.101339041543e-1 4.386291238338e-2 2.562997721416e-2 7.987952269702e-3 3.863239778498e-2 4.862298987081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992815399971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.208419938029e-1 5.430858921754e-1 4.312048460997e-1 6.806223613349e-1 4.034887896388e-1 5.243244533471e-1 2.458932194218e-1 5.628238934112e-1 4.542676035873e-2 3.541353811237e-2 3.475187824000e-3 4.425094725549e-2 5.196351718852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029388852753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.475840890640e-1 5.344335213970e-1 4.254150222784e-1 7.444420388267e-1 4.640578569548e-1 5.245789787078e-1 2.047206967088e-1 5.040654666689e-1 4.881168509779e-2 4.004971746324e-2 6.634367210504e-3 3.368663399182e-2 5.090877838364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896118492712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600781168823e-1 5.721102436557e-1 4.272058876765e-1 6.363820813724e-1 4.591863800380e-1 5.067292385227e-1 1.865576789073e-1 4.552565659248e-1 4.742114233789e-2 3.989363781540e-2 2.770794215944e-2 3.013558922609e-2 4.745398819339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959230577022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567889720133e-1 5.459212628561e-1 4.303994237046e-1 6.679621099959e-1 4.016943210939e-1 5.254411497990e-1 2.029321399324e-1 5.361202124222e-1 5.141393556460e-2 4.615429766616e-2 1.034301740939e-2 3.677510763977e-2 4.728462692454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985798669081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634336541787e-1 5.503699115717e-1 4.626108566573e-1 7.222453477541e-1 4.427129934189e-1 4.769533332102e-1 1.729562894513e-1 5.125516011697e-1 4.743241615837e-2 3.337008446984e-2 1.105520999145e-2 3.919761310204e-2 5.090935794727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925437136713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.260138662295e-1 5.417024232148e-1 4.575387354785e-1 6.683307818379e-1 4.892987278300e-1 4.850834778273e-1 1.393943827835e-1 4.377017670513e-1 4.896026703863e-2 3.530474872377e-2 2.086360468692e-2 3.088666025390e-2 4.435769375724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996721738743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023735992371e-1 5.290506247728e-1 4.812152721459e-1 7.590628745752e-1 5.060786870284e-1 4.674651186237e-1 1.477034032048e-1 4.362053013450e-1 4.805273708941e-2 3.782272248096e-2 1.164902049718e-2 2.588790991690e-2 4.415446782578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986575831730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.107069273078e-1 5.468091046173e-1 4.157649273988e-1 6.796429492976e-1 4.130748738483e-1 5.460663187019e-1 2.481984034150e-1 5.455053661236e-1 4.810749277141e-2 4.224240089597e-2 4.082669486406e-3 3.869333099927e-2 4.768106686663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978258582261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011505048101e-1 5.153022055437e-1 4.403238705388e-1 7.597396640279e-1 4.465624309693e-1 4.888381069798e-1 1.726883746987e-1 4.872508456613e-1 4.599384708174e-2 3.123486468936e-2 8.759387623272e-3 3.401130002668e-2 4.640317960980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971698172706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.270690722093e-1 5.101052762032e-1 4.410164525191e-1 7.449714944345e-1 4.675192308258e-1 4.957112820363e-1 1.468306495039e-1 4.689815534780e-1 4.747695193026e-2 3.228104131617e-2 9.961157504498e-3 3.370130623592e-2 4.607270450915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978300114825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018196683067e-1 5.134238688678e-1 4.267677936797e-1 7.263565512321e-1 4.439963588954e-1 5.078116398363e-1 1.854193045422e-1 5.044229182316e-1 4.752898867885e-2 3.387813782043e-2 8.103950486086e-3 3.186384116095e-2 4.690709308723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001747049403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.566236720537e-1 5.282205649093e-1 4.861795377108e-1 7.518420521626e-1 4.202330497160e-1 4.711647593355e-1 1.898812805691e-1 5.296219426251e-1 4.647319561186e-2 2.727181943657e-2 5.372976795453e-3 3.928098897050e-2 4.958120950672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007843345857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.266341747494e-1 5.380525886615e-1 4.208799054482e-1 7.230337638454e-1 4.040650545542e-1 5.316389243192e-1 2.329829088845e-1 5.565113548709e-1 4.652154799541e-2 3.342130765445e-2 2.126454758296e-3 4.095100761859e-2 5.102435249649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974057594534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659728815698e-1 5.281623532193e-1 4.023347988152e-1 6.946278501324e-1 4.234043799691e-1 5.387592756150e-1 2.094867919049e-1 5.334336248992e-1 4.734433868005e-2 3.946340791274e-2 6.015989199542e-3 3.578130698784e-2 4.927059562914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989490574103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931135379790e-1 5.163684290362e-1 4.353960159287e-1 7.414101564117e-1 4.328347371803e-1 4.989477253739e-1 1.808688388904e-1 5.185313579126e-1 4.643851434163e-2 3.352308940230e-2 8.147513328977e-3 3.481217596983e-2 4.909848234766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986390352571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.446817665989e-1 5.440964279493e-1 4.321984094203e-1 7.012368722915e-1 4.101779288126e-1 5.295155949690e-1 2.109425143797e-1 5.302656950138e-1 5.033914195646e-2 4.178147050232e-2 1.001468293423e-2 3.327052678822e-2 4.786932095501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974140038271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729092989534e-1 5.347475572462e-1 4.327430539089e-1 6.969357621676e-1 4.134547618654e-1 5.151546195011e-1 1.952894113321e-1 5.321338464622e-1 4.816047586984e-2 3.433633036558e-2 9.547130593067e-3 3.903841453428e-2 4.968937547106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975646531907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972910362442e-1 5.198619110034e-1 4.280602061172e-1 7.315846583275e-1 4.324540323976e-1 5.131182017093e-1 1.753190716561e-1 5.030535977914e-1 4.972714142207e-2 3.185892731116e-2 8.724014132700e-3 3.727494997504e-2 4.731878381902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968833132849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985529838215e-1 5.334148314995e-1 4.493292994398e-1 7.157915962568e-1 4.876552400365e-1 4.874663692133e-1 1.575786083570e-1 4.671412794492e-1 4.682659499179e-2 3.746007731840e-2 1.209652612038e-2 2.995795081212e-2 4.556177553233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995898992333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.202571351183e-1 5.419060608083e-1 4.234062465188e-1 6.787244754839e-1 4.186425613398e-1 5.494861925918e-1 2.488667327190e-1 5.320595387802e-1 5.162158427366e-2 4.435985431173e-2 4.443598626507e-3 3.607471830740e-2 4.605029345322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942264128793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657769254842e-1 5.560811269126e-1 4.331305750608e-1 6.937291512622e-1 4.412212896596e-1 4.931695419769e-1 1.712283208645e-1 5.097646477890e-1 4.593283121345e-2 3.517461519469e-2 1.348686415409e-2 3.440177587696e-2 4.916646334386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950782556759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984517450414e-1 5.430200592529e-1 4.465789263869e-1 7.110406985228e-1 4.563801913676e-1 4.900873646319e-1 1.492705950874e-1 4.774638150484e-1 4.755787157487e-2 3.280002604285e-2 1.767627800237e-2 3.411147128479e-2 4.634351451438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984092546642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.074251970711e-1 5.147828399900e-1 4.363438871256e-1 7.394091026930e-1 4.576524514086e-1 4.959016690006e-1 1.763436134883e-1 4.858647463666e-1 4.606546626281e-2 3.479550716408e-2 1.107068785916e-2 3.026482509668e-2 4.817255311519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038512835325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647668268652e-1 5.271068318002e-1 5.386332128498e-1 7.488314921946e-1 4.617363746463e-1 4.336424673672e-1 1.992412233735e-1 4.954999263381e-1 4.647314007977e-2 2.754825032845e-2 9.538939825582e-3 3.766778192741e-2 4.782636772907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997387227011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.309035772975e-1 5.364234495170e-1 4.142923563054e-1 7.234467255267e-1 4.080080913635e-1 5.316895579001e-1 2.303825879187e-1 5.486692909363e-1 4.607209811824e-2 3.516250584037e-2 2.560583351306e-3 4.028536573748e-2 4.949103719876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982541810144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601112120618e-1 5.286371944355e-1 4.031127303781e-1 6.993991709308e-1 4.239021556300e-1 5.412889231358e-1 2.105338589966e-1 5.346716905544e-1 4.827079251930e-2 4.138581073510e-2 5.295040289004e-3 3.706207199731e-2 4.887115847991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984255144787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000088133070e-1 5.129592334404e-1 4.419267360629e-1 7.284570943932e-1 4.433370981091e-1 5.029233738017e-1 1.918570430941e-1 4.953947401329e-1 4.749544881603e-2 3.366570771529e-2 8.218930465126e-3 3.222242651513e-2 4.578849893435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972487491711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628989613885e-1 5.461983681754e-1 4.418305979643e-1 7.060119706130e-1 4.216900524635e-1 5.133428984084e-1 1.861609534950e-1 5.129570663215e-1 4.971511773604e-2 4.097725555140e-2 1.171324086219e-2 3.221617837229e-2 4.677483035944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939721915891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549636257422e-1 5.620751525441e-1 4.269177119324e-1 6.743333227549e-1 4.344333719164e-1 5.073529939809e-1 1.851763969448e-1 5.093347146299e-1 4.759666708166e-2 3.356847490680e-2 1.459856312792e-2 4.062347148638e-2 4.874744884242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974004787628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010039557356e-1 5.295251219237e-1 4.478691880221e-1 7.446269273302e-1 4.658275939906e-1 4.858101148033e-1 1.440539522401e-1 4.817985427225e-1 4.757331061087e-2 3.198308309540e-2 1.128281496518e-2 3.555754937897e-2 4.709263280926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969985879747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.196350059894e-1 5.192075063906e-1 4.656313227219e-1 7.276127328600e-1 4.745339795544e-1 4.731987486163e-1 1.536119153774e-1 4.702277401760e-1 4.578665521280e-2 3.495437753720e-2 1.115546844329e-2 2.894232998600e-2 4.548809688128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005682512441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.172011027729e-1 5.424280157521e-1 4.181324722558e-1 6.943464010546e-1 4.198832109637e-1 5.473157769394e-1 2.492813174114e-1 5.417578818841e-1 4.896109350414e-2 3.941854526735e-2 4.143826082610e-3 3.507448308925e-2 4.773838546304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962908328029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997195003060e-1 5.245020647536e-1 4.416184281147e-1 7.289549711185e-1 4.441106987469e-1 4.846262322753e-1 1.671991831353e-1 5.007895336029e-1 4.516944063800e-2 3.085539972238e-2 1.009594523461e-2 3.712850006277e-2 4.813843031791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980072732529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.347175463141e-1 5.057458400099e-1 4.594975501315e-1 7.626758972048e-1 4.625650177696e-1 4.752143736091e-1 1.385779692050e-1 4.765063526337e-1 4.586608196039e-2 2.857794321103e-2 8.734702373618e-3 3.465249738207e-2 4.674096072460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973300417298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759224523947e-1 5.245041129962e-1 4.181786829716e-1 7.018087328076e-1 4.343781588968e-1 5.238138372137e-1 2.033417019319e-1 5.173856869416e-1 4.608282682617e-2 3.497920052834e-2 6.980594896227e-3 3.525277219504e-2 5.067165669812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961332996732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619808411436e-1 5.682669836247e-1 4.626823173434e-1 6.965762165549e-1 4.669987119940e-1 4.738173849051e-1 1.630980569221e-1 4.888888617411e-1 4.513928736392e-2 3.493875977509e-2 1.848241584949e-2 3.203498729064e-2 4.842817222425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001528142839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669015312683e-1 5.291561836721e-1 4.530456910001e-1 7.368326498215e-1 4.408044676448e-1 5.033718688268e-1 1.905106954088e-1 5.062825533084e-1 4.932901334698e-2 3.504788867228e-2 8.510013065006e-3 3.413120414122e-2 4.760438266323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962090616370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.420744060473e-1 5.358255941438e-1 4.192965631641e-1 6.992939622337e-1 3.876397359890e-1 5.262156552184e-1 2.213847947630e-1 5.589521833029e-1 4.514626216408e-2 3.188350777231e-2 5.433644580439e-3 4.010369177444e-2 4.884061521675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001497625395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.258442027498e-1 5.387775549602e-1 4.213303473024e-1 7.232955209922e-1 3.880160555481e-1 5.324816753974e-1 2.315440621563e-1 5.646328317556e-1 4.551642166174e-2 3.535393972540e-2 1.749806826422e-3 4.127699620915e-2 5.167821011076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997342399067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845129771434e-1 5.178862017938e-1 4.904169286999e-1 7.358939988540e-1 4.452402105814e-1 4.635396808013e-1 1.936853092054e-1 5.052272363779e-1 4.348330460844e-2 2.908575305083e-2 6.242472838625e-3 3.428427706777e-2 4.784404804401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984479811221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783661377445e-1 5.182049172427e-1 4.535971766342e-1 7.117317777403e-1 4.266699278726e-1 5.188135398878e-1 2.033167391836e-1 5.031547888162e-1 5.018766145078e-2 3.812214470705e-2 5.439501949482e-3 3.358414955213e-2 4.329134843953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010160228973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.253396030164e-1 5.394877292890e-1 4.358582603627e-1 7.092537110741e-1 3.933725100053e-1 5.464951953970e-1 2.246055146934e-1 5.550432521537e-1 5.153407979089e-2 3.928962330740e-2 1.438451549865e-3 4.115065948682e-2 4.729163884681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008876329565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607596082306e-1 5.224958920981e-1 4.658585800106e-1 7.525232813670e-1 4.085324126257e-1 4.819178113646e-1 2.072689304717e-1 5.409408798395e-1 4.518209817809e-2 2.727827949045e-2 4.743129476889e-3 3.984379072867e-2 5.153163568333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992134944140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836357644022e-1 5.275383257135e-1 4.687231009751e-1 7.400962761029e-1 4.545368694376e-1 4.768829569860e-1 1.778315172274e-1 4.933098049389e-1 4.641855509808e-2 3.241251543595e-2 9.904701589989e-3 3.398457237517e-2 4.685998385753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987821634489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.394075023013e-1 5.367715736356e-1 4.224381804137e-1 6.872499918549e-1 4.270842222649e-1 5.447460564325e-1 2.285388073580e-1 5.264948931571e-1 5.085607973027e-2 3.885174839092e-2 5.182710386522e-3 3.352551656832e-2 4.667435199481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984071222125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.292797641339e-1 5.391061677105e-1 4.023168841999e-1 7.054978867732e-1 3.945199907313e-1 5.576342833909e-1 2.236106063731e-1 5.517223824990e-1 5.008099649714e-2 3.924054322513e-2 1.549697912312e-3 4.074530707392e-2 4.876671160496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037821487605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.128211831720e-1 5.420706793327e-1 4.206024291814e-1 6.876718175889e-1 3.981396317431e-1 5.651900168951e-1 2.574586776766e-1 5.685296220724e-1 5.191015097975e-2 4.150587719281e-2 1.589195051331e-3 3.944021952725e-2 5.089198719182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943081879160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814314778893e-1 5.555813520041e-1 4.587085036211e-1 6.895586185221e-1 4.643079099727e-1 4.875694036531e-1 1.611313849600e-1 4.701802620212e-1 4.657989394969e-2 3.293315602777e-2 1.764535395079e-2 3.286093392038e-2 4.459362866759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970093653845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869678183655e-1 5.521975234268e-1 5.026791611769e-1 7.228229050662e-1 4.571476628078e-1 4.459214628734e-1 1.462557453239e-1 4.831212279264e-1 4.583404089029e-2 3.093992057111e-2 1.680796499756e-2 3.284194231983e-2 4.655627809937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966357978663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825641053976e-1 5.194690712553e-1 4.618325131839e-1 7.204856367680e-1 4.186343508560e-1 4.687973251564e-1 1.923038342388e-1 5.358796354339e-1 4.135001890901e-2 2.846796857754e-2 6.365555065283e-3 4.095551432372e-2 4.925244949732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013060549063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.202150837248e-1 5.389040873897e-1 4.294917039018e-1 7.224615200587e-1 3.966057859464e-1 5.380173879797e-1 2.331438698526e-1 5.582387242347e-1 4.711358671571e-2 3.651765638598e-2 1.444142935993e-3 4.024625168341e-2 5.066074825407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991433491811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714495233582e-1 5.217507745368e-1 4.798085349424e-1 7.360357998411e-1 4.324790873061e-1 4.644510242236e-1 1.964929359654e-1 5.257748336147e-1 4.295510549686e-2 2.726169711337e-2 4.782495172557e-3 3.757851521149e-2 5.061316502864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990494009393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660522506220e-1 5.243918475698e-1 4.469807645560e-1 7.183698216090e-1 4.389109674285e-1 5.190910998506e-1 2.053319808827e-1 5.022866300105e-1 5.060240669919e-2 3.596413338740e-2 4.568542635972e-3 3.290800884545e-2 4.503555529586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000869695324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.268858061965e-1 5.396767459480e-1 4.343177102763e-1 7.109478257344e-1 4.005915911787e-1 5.394304410648e-1 2.215209890231e-1 5.499862127610e-1 4.924985681541e-2 3.773848845691e-2 1.455974742909e-3 4.133683838503e-2 4.773121474083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009832600504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631716144297e-1 5.218401106875e-1 4.716240107277e-1 7.504862639879e-1 4.081111029817e-1 4.804789113534e-1 2.061641306595e-1 5.394464131232e-1 4.560128661688e-2 2.705651363785e-2 4.527939456446e-3 3.917102392487e-2 5.215327891712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941374685236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657146217621e-1 5.689201973744e-1 4.628019749109e-1 6.846860938140e-1 4.710102041596e-1 4.879075553219e-1 1.568547296555e-1 4.659313799788e-1 4.687951438761e-2 3.420160619099e-2 1.891441962368e-2 3.334603122894e-2 4.420635682733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987996423765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725032441376e-1 5.221461075392e-1 4.484621153046e-1 7.184002667993e-1 4.319921537422e-1 5.178795853718e-1 2.007420966053e-1 5.057957784454e-1 4.995824450707e-2 3.636620753444e-2 5.166589860586e-3 3.369418302121e-2 4.488985089578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990639030945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.320650316441e-1 5.391818341115e-1 4.111319026697e-1 7.086954313539e-1 3.979447460643e-1 5.483343901609e-1 2.183616980254e-1 5.550806670977e-1 5.017192072295e-2 3.759340466169e-2 1.408630136331e-3 4.078258154618e-2 4.988679275010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006523735427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.302437676198e-1 5.376872702059e-1 4.256355683893e-1 7.091278642387e-1 3.998061670524e-1 5.496941430862e-1 2.285341867985e-1 5.495069460263e-1 5.035898579973e-2 4.014647878273e-2 1.711864588195e-3 3.643314359170e-2 4.763734924713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991194439056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850736417630e-1 5.215825616735e-1 4.520876251305e-1 7.394431299058e-1 4.538392384378e-1 4.886082632591e-1 1.847254988387e-1 4.963445484311e-1 4.676894596047e-2 3.476362711944e-2 8.220187079255e-3 3.333277734949e-2 4.640439410826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968251556637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739830637979e-1 5.512388017356e-1 4.715077298422e-1 7.179996546946e-1 4.522810775139e-1 4.776933591465e-1 1.628485554417e-1 4.849208918750e-1 4.753161994435e-2 3.396269435722e-2 1.511198179004e-2 3.273330939488e-2 4.643881710266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980518925723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673648075866e-1 5.259704662985e-1 4.442923221495e-1 7.090758369827e-1 4.180745169121e-1 5.028240533590e-1 2.048325015561e-1 5.380793040692e-1 4.507476699182e-2 3.186668614137e-2 6.291715591004e-3 3.840191004613e-2 4.837003803880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005782221567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.213957798780e-1 5.414384819994e-1 4.086883746851e-1 7.192532108180e-1 4.056905278719e-1 5.480101408938e-1 2.309888823370e-1 5.540514732278e-1 4.852523765127e-2 3.656084153044e-2 1.911681748447e-3 3.932155420252e-2 4.994603472317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002501607971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652203716799e-1 5.244245184583e-1 4.756247467665e-1 7.508454149017e-1 4.468812767488e-1 4.700952760628e-1 1.954628777088e-1 5.133528556859e-1 4.381236041945e-2 2.756425355377e-2 5.033096212119e-3 3.480174406416e-2 4.938281570892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989817982614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.394919611892e-1 5.374115971524e-1 4.296694611401e-1 6.851846004314e-1 4.171009818940e-1 5.440704935210e-1 2.256094283103e-1 5.351606891056e-1 5.141319892742e-2 3.895974034558e-2 4.327090233323e-3 3.458238904665e-2 4.683635131653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994039379723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.301314836593e-1 5.378888819631e-1 4.365183413791e-1 7.209229882301e-1 3.914474943376e-1 5.408582400766e-1 2.213374406432e-1 5.405046129585e-1 5.036564580597e-2 3.769825420827e-2 2.010856701123e-3 3.846518857991e-2 4.588995118020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991854404178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938436911987e-1 5.110404169643e-1 4.819616631184e-1 7.747471418840e-1 4.230384593774e-1 4.195548995945e-1 1.826796559444e-1 5.364343133735e-1 4.184549114704e-2 2.625561726221e-2 4.560778781057e-3 4.099520990020e-2 5.489706563207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987805712191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870995923039e-1 5.176172543045e-1 4.232516656414e-1 7.292120390915e-1 4.313543717746e-1 5.135828512650e-1 1.943304853151e-1 5.226989960963e-1 4.611907664687e-2 3.442423589010e-2 5.868455165090e-3 3.338470448131e-2 4.886198421496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985509547084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.346148781627e-1 5.385078275888e-1 4.194586387942e-1 6.954653601597e-1 3.914422920457e-1 5.532544942236e-1 2.191235657977e-1 5.555117315599e-1 5.143157908498e-2 3.813369474839e-2 2.159761065904e-3 3.834373103576e-2 4.806199281705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983401858372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.289680095747e-1 5.399153901004e-1 3.823382499139e-1 7.058003042311e-1 3.962896893501e-1 5.712021166077e-1 2.256830393345e-1 5.515940089394e-1 5.144111662446e-2 3.890433765798e-2 1.798255500832e-3 3.884786895578e-2 5.061947158114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.060110319025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.179976086674e-1 5.377072894337e-1 4.343358799173e-1 6.598500243223e-1 4.005830506436e-1 5.745269493285e-1 2.759495200114e-1 5.671324574341e-1 5.582447420088e-2 4.430681141342e-2 1.800888255800e-3 3.977435247502e-2 5.032101292103e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.260259539609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.930699894402e0 -7.419921932351e-6 1.691494969762e0 1.220431897496e0 1.752993373342e0 -1.341432243737e-1 -6.842213107323e-2 -1.451546220567e-1 9.880147432084e-4 3.624330678162e-3 4.672114458950e-3 2.376361938235e-3 7.059802132501e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.272219966538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.983816819474e0 -3.133421039237e-2 1.694714347479e0 1.345899890054e0 1.635770337083e0 -1.433200514081e-1 -8.471177709944e-2 -1.373084855362e-1 7.331941373443e-4 2.276569755772e-3 2.059660616292e-3 2.747087681649e-3 8.765846913722e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.261553600899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.976587559999e0 -2.669288129166e-2 1.634456266631e0 1.358951389676e0 1.672755487193e0 -1.368652962760e-1 -8.709245794470e-2 -1.397628524256e-1 8.177535314845e-4 2.598357707187e-3 2.279012456342e-3 2.704140474382e-3 8.171211683307e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.224963310351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.898062829975e0 2.887717103075e-2 1.581294720403e0 1.456369992997e0 1.571944554556e0 -1.141681221273e-1 -9.993654402516e-2 -1.111329670776e-1 1.125666524707e-3 4.334577982418e-3 2.029766705540e-3 4.857131783010e-3 1.304531623603e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.256271308444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.923770623606e0 1.061548388639e-2 1.618869167196e0 1.478939339764e0 1.566776872320e0 -1.286643093361e-1 -1.057201928791e-1 -1.207050237319e-1 1.014626337730e-3 4.121321868705e-3 1.897473821327e-3 4.305040019052e-3 1.050885571211e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.268377999188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.931841114773e0 7.364521340373e-3 1.554733141357e0 1.505213819826e0 1.615146257052e0 -1.217602443671e-1 -1.075535641236e-1 -1.282298918099e-1 1.090268759738e-3 4.197741439667e-3 1.222704583518e-3 3.998928470869e-3 1.113201886451e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.138609995474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.545246774847e0 2.271629851428e-1 1.317946618076e0 1.561258573136e0 1.530389555597e0 1.520351766723e-2 -9.196966656331e-2 -1.737915343028e-2 9.023578548215e-3 1.370101523148e-2 7.803712241127e-3 1.224367094949e-2 7.978814032082e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.112847020767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.520777848809e0 2.406371626170e-1 1.527852696243e0 1.641763811876e0 1.195885407608e0 -2.653445008262e-2 -1.056952174671e-1 6.289688073849e-2 1.025072380467e-2 1.349805292248e-2 8.028943710059e-3 1.455132872436e-2 8.933831262928e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.119591245358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.490191765616e0 2.517922582289e-1 1.326724031651e0 1.548573189034e0 1.498247059034e0 4.141700516658e-2 -8.754342344305e-2 -6.332013501643e-3 1.103050377874e-2 1.362937105859e-2 9.258572392926e-3 1.290204087996e-2 9.700885461764e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.104187262555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.531353506485e0 2.356818553120e-1 1.446130404726e0 1.795321374426e0 1.113081887411e0 -8.302826933996e-3 -1.430768728892e-1 7.724390776983e-2 1.078933224772e-2 1.454030450648e-2 7.404585149763e-3 1.460250312277e-2 9.417301221887e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.108254194242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.537542133954e0 2.329022644822e-1 1.447996419103e0 1.743930455556e0 1.165293799230e0 -1.209810819351e-2 -1.295057853930e-1 6.614744590743e-2 1.106626460698e-2 1.375892159574e-2 7.627925599199e-3 1.421907552857e-2 9.373382264056e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.211986307383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.652048257312e0 1.647636452686e-1 1.638167277301e0 1.393206226516e0 1.491346502918e0 -5.428179610718e-2 -9.050416389169e-2 -2.379642003545e-2 6.262890257142e-3 9.867318282454e-3 7.658720716531e-3 1.108613288995e-2 6.161715955031e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003893020713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.266002223233e0 3.654378633573e-1 1.532838590416e0 1.313766930175e0 1.222120498859e0 5.198594655301e-2 2.365632694131e-2 1.689535733141e-1 8.665472275249e-3 9.931981397700e-3 1.733883978542e-2 1.242869442142e-2 1.076607998390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.114316234505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.469742086353e0 2.617199045495e-1 1.596920588097e0 1.339114137129e0 1.388319602329e0 -1.211835339950e-2 -3.512782510860e-2 5.528554208573e-2 6.667284381157e-3 9.677957173935e-3 1.212910778403e-2 1.243547707173e-2 9.550726059371e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.157905915549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.611389301637e0 1.898083371909e-1 1.493822947745e0 1.752683356542e0 1.248485351958e0 -4.291256386218e-2 -1.580618293217e-1 1.472798760114e-2 7.472827468710e-3 1.238517086532e-2 5.761186451221e-3 1.428170848138e-2 8.062132792761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.202810721211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.671305340670e0 1.565790905075e-1 1.499295105910e0 1.734083825833e0 1.346782735811e0 -4.910297875219e-2 -1.625253527806e-1 -3.441390085851e-2 6.500258454985e-3 1.184041282645e-2 4.770746738536e-3 1.191242256320e-2 5.783014287818e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.181388422591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.659783892975e0 1.636444051748e-1 1.430738887436e0 1.868091525350e0 1.254301022244e0 -3.775908311135e-2 -1.893434704484e-1 -1.244493889092e-2 8.140065111513e-3 1.223123644918e-2 4.442286279649e-3 1.268732287161e-2 6.875271149645e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.187398595417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.616361227536e0 1.825053223283e-1 1.582670478373e0 1.425754157106e0 1.465329349580e0 -4.386581739458e-2 -9.093290130209e-2 4.414321185870e-3 7.673398786084e-3 1.094956480924e-2 8.228602773323e-3 1.088558114551e-2 7.425310490863e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-7.550447977177e-2" y3="-1.887688008456e-1" z3="-7.377076777662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113686113686e0" y3="5.276204053669e-1" z3="-7.875838171491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.683914678263e-1" y3="2.025085782262e0" z3="1.456355849568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.996855590336e-1" y3="2.966087519330e0" z3="1.813800063943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.593431569200e0" y3="-1.942305339440e-1" z3="2.491070512792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.085506885036e0" y3="6.296410371627e-1" z3="2.959943157664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.406629610911e0" y3="2.138856413369e0" z3="2.192777564092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489631653768e0" y3="2.963696933292e0" z3="1.732046380060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939460122731e0" y3="-1.898897644064e-1" z3="-2.407717277062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.828811748848e0" y3="5.927839747107e-1" z3="1.772787433351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675085290102e0" y3="2.059653373715e0" z3="7.100560963058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.828828329923e0" y3="3.149719979772e0" z3="1.493729296643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.286715993902e0" y3="-1.620102032610e-1" z3="-5.575029888863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.188394707430e0" y3="5.404536087600e-1" z3="-9.065560431819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.419029522423e0" y3="1.987718376216e0" z3="2.281702084038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458723529147e0" y3="2.938907628368e0" z3="2.167157677183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.964512583173e0" y3="-1.895029108100e-1" z3="2.463786386881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.429610074235e0" y3="6.423446004772e-1" z3="2.692470803400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.700469599926e0" y3="2.134026336786e0" z3="1.756300593819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837390253831e0" y3="2.972426864199e0" z3="1.413030501620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237012223739e1" y3="-1.620889256268e-1" z3="-2.838894589676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.120014860462e1" y3="5.746611851368e-1" z3="2.026259403268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099176134103e1" y3="2.069411943081e0" z3="7.950853918014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225852212017e1" y3="2.946642688592e0" z3="2.003661738785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468529267973e1" y3="-1.355086521536e-1" z3="-7.273247848456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352756708506e1" y3="5.329192896185e-1" z3="-8.149086154233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352231758852e1" y3="1.934521912191e0" z3="2.977300068558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467457786101e1" y3="2.957795148999e0" z3="1.803541507331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.751781755359e1" y3="-1.252084388232e-1" z3="2.009133640085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572398671394e1" y3="8.301465045816e-1" z3="2.382103340510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598760387035e1" y3="2.229233297357e0" z3="1.887020312648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718610280680e1" y3="2.875774259027e0" z3="1.308635481247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963876985464e1" y3="-2.545211543520e-1" z3="-1.353144429987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.862287949137e1" y3="6.066655325657e-1" z3="2.022088193973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837447729395e1" y3="2.057482900935e0" z3="6.063077930070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951173627195e1" y3="3.170915935749e0" z3="1.277578485392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.401170863528e-2" y3="4.329004577593e0" z3="8.518492471061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220870048202e0" y3="4.988599578484e0" z3="7.516346054227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.097385015771e0" y3="6.342729312642e0" z3="-2.555996953663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.579220783172e-2" y3="6.945284707299e0" z3="-5.939092354547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.369511564181e0" y3="4.368330179870e0" z3="-2.671780212199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280660864308e0" y3="5.003282838443e0" z3="-2.870915980477e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.126269764191e0" y3="6.275194259015e0" z3="-2.243110866097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.322183467777e0" y3="6.940797409327e0" z3="1.966353958712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.838116810642e0" y3="4.485562881194e0" z3="2.036730704108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.530544183864e0" y3="4.944440744506e0" z3="-6.923491595961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638486654834e0" y3="6.338899807844e0" z3="1.747837603176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.002536437105e0" y3="6.956337154717e0" z3="2.249987785845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419556868167e0" y3="4.329582987091e0" z3="1.134062856686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124584273044e0" y3="4.980750208736e0" z3="9.046322060388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.245356954668e0" y3="6.356110625267e0" z3="-3.047243706250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407458420469e0" y3="6.959065207266e0" z3="-6.931251180493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.739140020469e0" y3="4.358229222644e0" z3="-2.403712081272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.666373483982e0" y3="5.004618493271e0" z3="-9.026097909890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.518715930879e0" y3="6.269138043746e0" z3="-4.823876138685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.686873776113e0" y3="6.895097471768e0" z3="2.318690276133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223011589382e1" y3="4.371622649522e0" z3="1.686672581953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.093449315562e1" y3="4.919380302078e0" z3="-5.469294439918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108569229027e1" y3="6.306476998074e0" z3="1.633547864337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233599043207e1" y3="6.965709053987e0" z3="1.490547967509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480126174998e1" y3="4.391714900903e0" z3="1.710016674605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349705795860e1" y3="5.031958180315e0" z3="1.270463967793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357825976541e1" y3="6.405906289387e0" z3="-2.442321759663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479336084570e1" y3="6.903705931997e0" z3="-3.219620593210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.709565592200e1" y3="4.339705764150e0" z3="-1.799417649062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608245369455e1" y3="4.998408288910e0" z3="-3.958344743686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590040716722e1" y3="6.304149954351e0" z3="-8.950743966070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697788118986e1" y3="7.212467063848e0" z3="2.601292185957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954734996853e1" y3="4.610338996652e0" z3="2.180877139848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.826778887860e1" y3="5.037215352488e0" z3="-1.018782980338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.865940991738e1" y3="6.351147082720e0" z3="2.136739690609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.980753225222e1" y3="7.057944792807e0" z3="2.325878607604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.577802149834e-2" y3="8.306197480928e0" z3="2.317607025216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.252062659382e0" y3="9.247571279731e0" z3="1.298426322669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.354626476165e0" y3="1.071966275986e1" z3="1.452024556545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.596314822369e-2" y3="1.145158781369e1" z3="1.955400591685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.560008665145e0" y3="8.433559707778e0" z3="8.061487115804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.075264557835e0" y3="9.188622653027e0" z3="1.822943344304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254208843163e0" y3="1.083117708668e1" z3="2.535969448532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517055921861e0" y3="1.139464157349e1" z3="-1.111511754641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.825360030270e0" y3="8.436709304397e0" z3="1.104365594043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683626557024e0" y3="9.387897422437e0" z3="2.221527796459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.755006015659e0" y3="1.076474903160e1" z3="-5.617174166244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.821041678168e0" y3="1.144755779297e1" z3="-4.965813896025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430405600621e0" y3="8.312901909114e0" z3="2.478480190157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227839434422e0" y3="9.303331448848e0" z3="1.707003851442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.022984143310e0" y3="1.083873914617e1" z3="2.342160926275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412268747152e0" y3="1.144950155307e1" z3="1.534088810554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.885678350067e0" y3="8.432991209324e0" z3="1.711573717045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536609107668e0" y3="9.328262808127e0" z3="8.733101799275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635056382529e0" y3="1.075289564453e1" z3="1.283898506211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.894963085774e0" y3="1.137697748270e1" z3="-2.354662329971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221241188480e1" y3="8.464791210756e0" z3="8.517154505188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111988256120e1" y3="9.395411182318e0" z3="2.368791497922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104708258181e1" y3="1.077010255433e1" z3="-7.450027537809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220527515245e1" y3="1.146770200694e1" z3="-8.049573789733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480953961091e1" y3="8.308245648390e0" z3="2.239790327786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.368474600572e1" y3="9.113579329011e0" z3="1.581191948889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344880703349e1" y3="1.089767981329e1" z3="2.563326125305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480747725148e1" y3="1.150136671716e1" z3="2.119307729295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718260123586e1" y3="8.611618680081e0" z3="2.351314220589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590905740285e1" y3="9.284456931141e0" z3="6.636539699278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603222859358e1" y3="1.072344561482e1" z3="1.084193339144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.730873849506e1" y3="1.135659517595e1" z3="-3.941760573983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962586161423e1" y3="8.488144020488e0" z3="1.018467345148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845094394829e1" y3="9.321847001299e0" z3="1.355195589973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846987419586e1" y3="1.073073440970e1" z3="-2.798356632920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955873044065e1" y3="1.141565694412e1" z3="-2.814499325096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.083284724160e-2" y3="1.288100483302e1" z3="-6.583236789902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.303075242921e0" y3="1.344443970495e1" z3="-2.169026753007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.311184133486e0" y3="1.483947366299e1" z3="2.361060190673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.877450945348e-1" y3="1.563934597393e1" z3="1.176680386968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.465662213153e0" y3="1.273271687917e1" z3="2.115141911212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228022391415e0" y3="1.340428584901e1" z3="2.552276653097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283500831369e0" y3="1.485906390313e1" z3="1.479858071630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470526387787e0" y3="1.569796750462e1" z3="3.083357310288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965799473215e0" y3="1.275987775378e1" z3="-3.032961797528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.747404101323e0" y3="1.342297470163e1" z3="2.655796482395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714509771975e0" y3="1.486985633051e1" z3="2.981704667503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966693037981e0" y3="1.561465891738e1" z3="1.607613616842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.320713687540e0" y3="1.287455118110e1" z3="-4.172123218132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.089025546438e0" y3="1.345259776641e1" z3="-1.229535198770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128796008544e0" y3="1.485580949887e1" z3="1.228673288116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.327391504957e0" y3="1.554579733836e1" z3="2.619709533395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815590355589e0" y3="1.271421175254e1" z3="2.461216835921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603366265735e0" y3="1.344001111143e1" z3="1.865670084007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590290172269e0" y3="1.485902520007e1" z3="2.695778083257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.790091205220e0" y3="1.567699742254e1" z3="2.625501612621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232786219954e1" y3="1.276173414012e1" z3="-3.715310558521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104974229935e1" y3="1.338967504197e1" z3="2.682055723003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099186544854e1" y3="1.485538114495e1" z3="2.675871284697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235298239267e1" y3="1.556820234601e1" z3="2.236555177218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470252113331e1" y3="1.288416230428e1" z3="-1.072084199998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345560000762e1" y3="1.346066641556e1" z3="-1.116319532666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351851577809e1" y3="1.485630864672e1" z3="1.451697552430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468823340115e1" y3="1.562684131980e1" z3="1.440642049848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723094000605e1" y3="1.273447834581e1" z3="2.301123116748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598288097589e1" y3="1.346309670202e1" z3="2.209799457162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596095390881e1" y3="1.491254220202e1" z3="3.090725223513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720940787124e1" y3="1.568065905029e1" z3="2.612448546010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970086123747e1" y3="1.273605490576e1" z3="-3.825166514701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849388394736e1" y3="1.342486230049e1" z3="2.564765069251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847239972696e1" y3="1.490785229574e1" z3="2.891481108159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971204985090e1" y3="1.564297968969e1" z3="1.194771543906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.793994522517e-2" y3="1.709921688795e1" z3="2.636260830559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.313653294285e0" y3="1.782132615505e1" z3="3.095385559852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.255666378319e0" y3="1.919506044430e1" z3="8.172323065764e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.926693949836e-3" y3="1.974334124585e1" z3="-6.804614421924e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445817718125e0" y3="1.711356796921e1" z3="-7.316277955242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.193051721335e0" y3="1.779209962447e1" z3="-5.575715382583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187524945087e0" y3="1.911511942737e1" z3="-1.806518395151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470111696259e0" y3="1.968826455562e1" z3="-4.041481168223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.827474453583e0" y3="1.705728575685e1" z3="3.067780225897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.660226188047e0" y3="1.778905495927e1" z3="-2.211631035068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712262457542e0" y3="1.911757548576e1" z3="-1.697809818362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904079577185e0" y3="1.980246760209e1" z3="-1.195545110140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366769092388e0" y3="1.700315567530e1" z3="2.494153754561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.082260798170e0" y3="1.774982919810e1" z3="3.299352249381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113894425690e0" y3="1.921553220776e1" z3="-5.356082250655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393666948501e0" y3="1.978857230323e1" z3="-2.190950745072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822606571370e0" y3="1.712757219223e1" z3="-6.620898005903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602727824419e0" y3="1.777833079612e1" z3="-6.291482314735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.543184132483e0" y3="1.912308740180e1" z3="-2.272755982871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840264020004e0" y3="1.968948873875e1" z3="-3.333935066875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229394952425e1" y3="1.701790131819e1" z3="2.537691671648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105266230156e1" y3="1.777311242443e1" z3="-5.642603106346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107725727442e1" y3="1.912535965167e1" z3="-2.246757158549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228055678476e1" y3="1.981227141457e1" z3="-1.730331542347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482247743982e1" y3="1.705664759322e1" z3="2.792914586776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358444330760e1" y3="1.777531007649e1" z3="2.989209927043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351552012887e1" y3="1.918024333533e1" z3="-3.716327841167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473358412768e1" y3="1.980742855942e1" z3="-2.690712628398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722792738338e1" y3="1.712594929281e1" z3="-6.502000151360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599509783587e1" y3="1.778666115746e1" z3="-7.443717689538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591155973649e1" y3="1.910693027051e1" z3="-1.856979892383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720834060785e1" y3="1.967245344482e1" z3="-6.209064125768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963651482588e1" y3="1.708135492097e1" z3="1.620217870345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841776938808e1" y3="1.777897472827e1" z3="1.064970708159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844753173750e1" y3="1.909904456830e1" z3="3.653846763490e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964036034230e1" y3="1.979281393131e1" z3="-1.875984164007e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.477077628075e-1" y3="1.634476813698e1" z3="-1.734478486598e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.342625578566e0" y3="1.679905773179e1" z3="-1.720151753453e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.316753287171e1" y3="1.673522645769e1" z3="-1.726041726048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.301243043822e0" y3="1.432452388313e1" z3="-1.579999543459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.006351593634e1" y3="1.428312428398e1" z3="-1.599406045895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709111737874e1" y3="1.417379257287e1" z3="-1.596111203030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.449784938123e-1" y3="9.892966769439e0" z3="-1.018425111084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.194276538528e0" y3="9.712434648693e0" z3="-1.005212625193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.434163950678e1" y3="9.920819582123e0" z3="-9.618193977026e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.705937466755e0" y3="7.906257901781e0" z3="-1.003156014175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.091165468265e1" y3="7.978173114199e0" z3="-9.813979333222e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.809278959419e1" y3="7.373026133271e0" z3="-1.092810301775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.658929974639e0" y3="2.840056752995e0" z3="-8.993781668241e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.828784583152e0" y3="2.961612300638e0" z3="-1.006815616671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357319139497e1" y3="3.286588100529e0" z3="-1.048223243044e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.221479210908e0" y3="1.346735591254e0" z3="-1.098252943713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.658191534073e0" y3="1.323817045891e0" z3="-1.069628516520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.682934049281e1" y3="9.531126677761e-1" z3="-1.033807341838e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0755,-.1888,-.0738;-1.1137,.5276,-.0788;-.8684,2.0251,.1456;.1997,2.9661,.1814;2.5934,-.1942,.2491;1.0855,.6296,.296;1.4066,2.1389,.2193;2.4896,2.9637,.1732;4.9395,-.1899,-.0241;3.8288,.5928,.1773;3.6751,2.0597,.071;4.8288,3.1497,.1494;7.2867,-.162,-.0558;6.1884,.5405,-.0907;6.419,1.9877,.2282;7.4587,2.9389,.2167;9.9645,-.1895,.2464;8.4296,.6423,.2692;8.7005,2.134,.1756;9.8374,2.9724,.1413;12.3701,-.1621,-.0284;11.2001,.5747,.2026;10.9918,2.0694,.0795;12.2585,2.9466,.2004;14.6853,-.1355,-.0727;13.5276,.5329,-.0815;13.5223,1.9345,.2977;14.6746,2.9578,.1804;17.5178,-.1252,.2009;15.724,.8301,.2382;15.9876,2.2292,.1887;17.1861,2.8758,.1309;19.6388,-.2545,-.0135;18.6229,.6067,.2022;18.3745,2.0575,.0606;19.5117,3.1709,.1278;.034,4.329,.0852;-1.2209,4.9886,.0752;-1.0974,6.3427,-.0256;.0358,6.9453,-.0594;2.3695,4.3683,-.0267;1.2807,5.0033,-.0029;1.1263,6.2752,-.0224;2.3222,6.9408,.1966;4.8381,4.4856,.2037;3.5305,4.9444,-.0692;3.6385,6.3389,.1748;5.0025,6.9563,.225;7.4196,4.3296,.1134;6.1246,4.9808,.0905;6.2454,6.3561,-.0305;7.4075,6.9591,-.0693;9.7391,4.3582,-.024;8.6664,5.0046,-.009;8.5187,6.2691,-.0482;9.6869,6.8951,.2319;12.2301,4.3716,.1687;10.9345,4.9194,-.0547;11.0857,6.3065,.1634;12.336,6.9657,.1491;14.8013,4.3917,.171;13.4971,5.032,.127;13.5783,6.4059,-.0244;14.7934,6.9037,-.0322;17.0957,4.3397,-.018;16.0825,4.9984,-.0396;15.9004,6.3041,-.0895;16.9779,7.2125,.2601;19.5473,4.6103,.2181;18.2678,5.0372,-.1019;18.6594,6.3511,.2137;19.8075,7.0579,.2326;-.0758,8.3062,.2318;-1.2521,9.2476,.1298;-1.3546,10.7197,.1452;-.076,11.4516,.1955;2.56,8.4336,.0806;1.0753,9.1886,.1823;1.2542,10.8312,.2536;2.5171,11.3946,-.1112;4.8254,8.4367,.1104;3.6836,9.3879,.2222;3.755,10.7647,-.0562;4.821,11.4476,-.0497;7.4304,8.3129,.2478;6.2278,9.3033,.1707;6.023,10.8387,.2342;7.4123,11.4495,.1534;9.8857,8.433,.1712;8.5366,9.3283,.0873;8.6351,10.7529,.1284;9.895,11.377,-.0235;12.2124,8.4648,.0852;11.1199,9.3954,.2369;11.0471,10.7701,-.0745;12.2053,11.4677,-.0805;14.8095,8.3082,.224;13.6847,9.1136,.1581;13.4488,10.8977,.2563;14.8075,11.5014,.2119;17.1826,8.6116,.2351;15.9091,9.2845,.0664;16.0322,10.7234,.1084;17.3087,11.3566,-.0394;19.6259,8.4881,.1018;18.4509,9.3218,.1355;18.4699,10.7307,-.028;19.5587,11.4157,-.0281;-.0808,12.881,-.0658;-1.3031,13.4444,-.0217;-1.3112,14.8395,.2361;-.1877,15.6393,.1177;2.4657,12.7327,.2115;1.228,13.4043,.2552;1.2835,14.8591,.148;2.4705,15.698,.3083;4.9658,12.7599,-.0303;3.7474,13.423,.2656;3.7145,14.8699,.2982;4.9667,15.6147,.1608;7.3207,12.8746,-.0417;6.089,13.4526,-.0123;6.1288,14.8558,.1229;7.3274,15.5458,.262;9.8156,12.7142,.2461;8.6034,13.44,.1866;8.5903,14.859,.2696;9.7901,15.677,.2626;12.3279,12.7617,-.0372;11.0497,13.3897,.2682;10.9919,14.8554,.2676;12.353,15.5682,.2237;14.7025,12.8842,-.1072;13.4556,13.4607,-.0112;13.5185,14.8563,.1452;14.6882,15.6268,.1441;17.2309,12.7345,.2301;15.9829,13.4631,.221;15.961,14.9125,.3091;17.2094,15.6807,.2612;19.7009,12.7361,-.0383;18.4939,13.4249,.2565;18.4724,14.9079,.2891;19.712,15.643,.1195;-.0779,17.0992,.2636;-1.3137,17.8213,.3095;-1.2557,19.1951,.0082;-.0019,19.7433,-.0068;2.4458,17.1136,-.0732;1.1931,17.7921,-.0558;1.1875,19.1151,-.0181;2.4701,19.6883,-.0404;4.8275,17.0573,.3068;3.6602,17.7891,-.0221;3.7123,19.1176,-.017;4.9041,19.8025,-.012;7.3668,17.0032,.2494;6.0823,17.7498,.3299;6.1139,19.2155,-.0536;7.3937,19.7886,-.0219;9.8226,17.1276,-.0662;8.6027,17.7783,-.0629;8.5432,19.1231,-.0227;9.8403,19.6895,-.0333;12.2939,17.0179,.2538;11.0527,17.7731,-.0564;11.0773,19.1254,-.0225;12.2806,19.8123,-.0173;14.8225,17.0566,.2793;13.5844,17.7753,.2989;13.5155,19.1802,-.0372;14.7336,19.8074,-.0269;17.2279,17.1259,-.065;15.9951,17.7867,-.0074;15.9116,19.1069,-.0186;17.2083,19.6725,-.0621;19.6365,17.0814,.162;18.4178,17.779,.0106;18.4475,19.099,.0004;19.6404,19.7928,-.0188;-.5477,16.3448,-1.7345;6.3426,16.7991,-1.7202;13.1675,16.7352,-1.726;2.3012,14.3245,-1.58;10.0635,14.2831,-1.5994;17.0911,14.1738,-1.5961;.345,9.893,-1.0184;7.1943,9.7124,-1.0052;14.3416,9.9208,-.9618;3.7059,7.9063,-1.0032;10.9117,7.9782,-.9814;18.0928,7.373,-1.0928;-1.6589,2.8401,-.8994;5.8288,2.9616,-1.0068;13.5732,3.2866,-1.0482;2.2215,1.3467,-1.0983;9.6582,1.3238,-1.0696;16.8293,.9531,-1.0338;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="20">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-7.550447977177e-2" y3="-1.887688008456e-1" z3="-7.377076777662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113686113686e0" y3="5.276204053669e-1" z3="-7.875838171491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.683914678263e-1" y3="2.025085782262e0" z3="1.456355849568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.996855590336e-1" y3="2.966087519330e0" z3="1.813800063943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.593431569200e0" y3="-1.942305339440e-1" z3="2.491070512792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.085506885036e0" y3="6.296410371627e-1" z3="2.959943157664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.406629610911e0" y3="2.138856413369e0" z3="2.192777564092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489631653768e0" y3="2.963696933292e0" z3="1.732046380060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939460122731e0" y3="-1.898897644064e-1" z3="-2.407717277062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.828811748848e0" y3="5.927839747107e-1" z3="1.772787433351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675085290102e0" y3="2.059653373715e0" z3="7.100560963058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.828828329923e0" y3="3.149719979772e0" z3="1.493729296643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.286715993902e0" y3="-1.620102032610e-1" z3="-5.575029888863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.188394707430e0" y3="5.404536087600e-1" z3="-9.065560431819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.419029522423e0" y3="1.987718376216e0" z3="2.281702084038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.458723529147e0" y3="2.938907628368e0" z3="2.167157677183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.964512583173e0" y3="-1.895029108100e-1" z3="2.463786386881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.429610074235e0" y3="6.423446004772e-1" z3="2.692470803400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.700469599926e0" y3="2.134026336786e0" z3="1.756300593819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837390253831e0" y3="2.972426864199e0" z3="1.413030501620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237012223739e1" y3="-1.620889256268e-1" z3="-2.838894589676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.120014860462e1" y3="5.746611851368e-1" z3="2.026259403268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099176134103e1" y3="2.069411943081e0" z3="7.950853918014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225852212017e1" y3="2.946642688592e0" z3="2.003661738785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468529267973e1" y3="-1.355086521536e-1" z3="-7.273247848456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352756708506e1" y3="5.329192896185e-1" z3="-8.149086154233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352231758852e1" y3="1.934521912191e0" z3="2.977300068558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467457786101e1" y3="2.957795148999e0" z3="1.803541507331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.751781755359e1" y3="-1.252084388232e-1" z3="2.009133640085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572398671394e1" y3="8.301465045816e-1" z3="2.382103340510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598760387035e1" y3="2.229233297357e0" z3="1.887020312648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718610280680e1" y3="2.875774259027e0" z3="1.308635481247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963876985464e1" y3="-2.545211543520e-1" z3="-1.353144429987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.862287949137e1" y3="6.066655325657e-1" z3="2.022088193973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837447729395e1" y3="2.057482900935e0" z3="6.063077930070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951173627195e1" y3="3.170915935749e0" z3="1.277578485392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.401170863528e-2" y3="4.329004577593e0" z3="8.518492471061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220870048202e0" y3="4.988599578484e0" z3="7.516346054227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.097385015771e0" y3="6.342729312642e0" z3="-2.555996953663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.579220783172e-2" y3="6.945284707299e0" z3="-5.939092354547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.369511564181e0" y3="4.368330179870e0" z3="-2.671780212199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280660864308e0" y3="5.003282838443e0" z3="-2.870915980477e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.126269764191e0" y3="6.275194259015e0" z3="-2.243110866097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.322183467777e0" y3="6.940797409327e0" z3="1.966353958712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.838116810642e0" y3="4.485562881194e0" z3="2.036730704108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.530544183864e0" y3="4.944440744506e0" z3="-6.923491595961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638486654834e0" y3="6.338899807844e0" z3="1.747837603176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.002536437105e0" y3="6.956337154717e0" z3="2.249987785845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419556868167e0" y3="4.329582987091e0" z3="1.134062856686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124584273044e0" y3="4.980750208736e0" z3="9.046322060388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.245356954668e0" y3="6.356110625267e0" z3="-3.047243706250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407458420469e0" y3="6.959065207266e0" z3="-6.931251180493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.739140020469e0" y3="4.358229222644e0" z3="-2.403712081272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.666373483982e0" y3="5.004618493271e0" z3="-9.026097909890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.518715930879e0" y3="6.269138043746e0" z3="-4.823876138685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.686873776113e0" y3="6.895097471768e0" z3="2.318690276133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223011589382e1" y3="4.371622649522e0" z3="1.686672581953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.093449315562e1" y3="4.919380302078e0" z3="-5.469294439918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108569229027e1" y3="6.306476998074e0" z3="1.633547864337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233599043207e1" y3="6.965709053987e0" z3="1.490547967509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480126174998e1" y3="4.391714900903e0" z3="1.710016674605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349705795860e1" y3="5.031958180315e0" z3="1.270463967793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357825976541e1" y3="6.405906289387e0" z3="-2.442321759663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479336084570e1" y3="6.903705931997e0" z3="-3.219620593210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.709565592200e1" y3="4.339705764150e0" z3="-1.799417649062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.608245369455e1" y3="4.998408288910e0" z3="-3.958344743686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590040716722e1" y3="6.304149954351e0" z3="-8.950743966070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.697788118986e1" y3="7.212467063848e0" z3="2.601292185957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954734996853e1" y3="4.610338996652e0" z3="2.180877139848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.826778887860e1" y3="5.037215352488e0" z3="-1.018782980338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.865940991738e1" y3="6.351147082720e0" z3="2.136739690609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.980753225222e1" y3="7.057944792807e0" z3="2.325878607604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.577802149834e-2" y3="8.306197480928e0" z3="2.317607025216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.252062659382e0" y3="9.247571279731e0" z3="1.298426322669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.354626476165e0" y3="1.071966275986e1" z3="1.452024556545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.596314822369e-2" y3="1.145158781369e1" z3="1.955400591685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.560008665145e0" y3="8.433559707778e0" z3="8.061487115804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.075264557835e0" y3="9.188622653027e0" z3="1.822943344304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254208843163e0" y3="1.083117708668e1" z3="2.535969448532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517055921861e0" y3="1.139464157349e1" z3="-1.111511754641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.825360030270e0" y3="8.436709304397e0" z3="1.104365594043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683626557024e0" y3="9.387897422437e0" z3="2.221527796459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.755006015659e0" y3="1.076474903160e1" z3="-5.617174166244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.821041678168e0" y3="1.144755779297e1" z3="-4.965813896025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430405600621e0" y3="8.312901909114e0" z3="2.478480190157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227839434422e0" y3="9.303331448848e0" z3="1.707003851442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.022984143310e0" y3="1.083873914617e1" z3="2.342160926275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412268747152e0" y3="1.144950155307e1" z3="1.534088810554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.885678350067e0" y3="8.432991209324e0" z3="1.711573717045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.536609107668e0" y3="9.328262808127e0" z3="8.733101799275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635056382529e0" y3="1.075289564453e1" z3="1.283898506211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.894963085774e0" y3="1.137697748270e1" z3="-2.354662329971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221241188480e1" y3="8.464791210756e0" z3="8.517154505188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111988256120e1" y3="9.395411182318e0" z3="2.368791497922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104708258181e1" y3="1.077010255433e1" z3="-7.450027537809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220527515245e1" y3="1.146770200694e1" z3="-8.049573789733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480953961091e1" y3="8.308245648390e0" z3="2.239790327786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.368474600572e1" y3="9.113579329011e0" z3="1.581191948889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344880703349e1" y3="1.089767981329e1" z3="2.563326125305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480747725148e1" y3="1.150136671716e1" z3="2.119307729295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718260123586e1" y3="8.611618680081e0" z3="2.351314220589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590905740285e1" y3="9.284456931141e0" z3="6.636539699278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603222859358e1" y3="1.072344561482e1" z3="1.084193339144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.730873849506e1" y3="1.135659517595e1" z3="-3.941760573983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962586161423e1" y3="8.488144020488e0" z3="1.018467345148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845094394829e1" y3="9.321847001299e0" z3="1.355195589973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846987419586e1" y3="1.073073440970e1" z3="-2.798356632920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955873044065e1" y3="1.141565694412e1" z3="-2.814499325096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.083284724160e-2" y3="1.288100483302e1" z3="-6.583236789902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.303075242921e0" y3="1.344443970495e1" z3="-2.169026753007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.311184133486e0" y3="1.483947366299e1" z3="2.361060190673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.877450945348e-1" y3="1.563934597393e1" z3="1.176680386968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.465662213153e0" y3="1.273271687917e1" z3="2.115141911212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228022391415e0" y3="1.340428584901e1" z3="2.552276653097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283500831369e0" y3="1.485906390313e1" z3="1.479858071630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470526387787e0" y3="1.569796750462e1" z3="3.083357310288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965799473215e0" y3="1.275987775378e1" z3="-3.032961797528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.747404101323e0" y3="1.342297470163e1" z3="2.655796482395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714509771975e0" y3="1.486985633051e1" z3="2.981704667503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966693037981e0" y3="1.561465891738e1" z3="1.607613616842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.320713687540e0" y3="1.287455118110e1" z3="-4.172123218132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.089025546438e0" y3="1.345259776641e1" z3="-1.229535198770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128796008544e0" y3="1.485580949887e1" z3="1.228673288116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.327391504957e0" y3="1.554579733836e1" z3="2.619709533395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815590355589e0" y3="1.271421175254e1" z3="2.461216835921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603366265735e0" y3="1.344001111143e1" z3="1.865670084007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590290172269e0" y3="1.485902520007e1" z3="2.695778083257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.790091205220e0" y3="1.567699742254e1" z3="2.625501612621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232786219954e1" y3="1.276173414012e1" z3="-3.715310558521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104974229935e1" y3="1.338967504197e1" z3="2.682055723003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099186544854e1" y3="1.485538114495e1" z3="2.675871284697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235298239267e1" y3="1.556820234601e1" z3="2.236555177218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470252113331e1" y3="1.288416230428e1" z3="-1.072084199998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.345560000762e1" y3="1.346066641556e1" z3="-1.116319532666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351851577809e1" y3="1.485630864672e1" z3="1.451697552430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468823340115e1" y3="1.562684131980e1" z3="1.440642049848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723094000605e1" y3="1.273447834581e1" z3="2.301123116748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598288097589e1" y3="1.346309670202e1" z3="2.209799457162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596095390881e1" y3="1.491254220202e1" z3="3.090725223513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720940787124e1" y3="1.568065905029e1" z3="2.612448546010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970086123747e1" y3="1.273605490576e1" z3="-3.825166514701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849388394736e1" y3="1.342486230049e1" z3="2.564765069251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847239972696e1" y3="1.490785229574e1" z3="2.891481108159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971204985090e1" y3="1.564297968969e1" z3="1.194771543906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.793994522517e-2" y3="1.709921688795e1" z3="2.636260830559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.313653294285e0" y3="1.782132615505e1" z3="3.095385559852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.255666378319e0" y3="1.919506044430e1" z3="8.172323065764e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.926693949836e-3" y3="1.974334124585e1" z3="-6.804614421924e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445817718125e0" y3="1.711356796921e1" z3="-7.316277955242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.193051721335e0" y3="1.779209962447e1" z3="-5.575715382583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.187524945087e0" y3="1.911511942737e1" z3="-1.806518395151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470111696259e0" y3="1.968826455562e1" z3="-4.041481168223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.827474453583e0" y3="1.705728575685e1" z3="3.067780225897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.660226188047e0" y3="1.778905495927e1" z3="-2.211631035068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712262457542e0" y3="1.911757548576e1" z3="-1.697809818362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904079577185e0" y3="1.980246760209e1" z3="-1.195545110140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366769092388e0" y3="1.700315567530e1" z3="2.494153754561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.082260798170e0" y3="1.774982919810e1" z3="3.299352249381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113894425690e0" y3="1.921553220776e1" z3="-5.356082250655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393666948501e0" y3="1.978857230323e1" z3="-2.190950745072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822606571370e0" y3="1.712757219223e1" z3="-6.620898005903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602727824419e0" y3="1.777833079612e1" z3="-6.291482314735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.543184132483e0" y3="1.912308740180e1" z3="-2.272755982871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840264020004e0" y3="1.968948873875e1" z3="-3.333935066875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229394952425e1" y3="1.701790131819e1" z3="2.537691671648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105266230156e1" y3="1.777311242443e1" z3="-5.642603106346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107725727442e1" y3="1.912535965167e1" z3="-2.246757158549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228055678476e1" y3="1.981227141457e1" z3="-1.730331542347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482247743982e1" y3="1.705664759322e1" z3="2.792914586776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358444330760e1" y3="1.777531007649e1" z3="2.989209927043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351552012887e1" y3="1.918024333533e1" z3="-3.716327841167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473358412768e1" y3="1.980742855942e1" z3="-2.690712628398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722792738338e1" y3="1.712594929281e1" z3="-6.502000151360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599509783587e1" y3="1.778666115746e1" z3="-7.443717689538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591155973649e1" y3="1.910693027051e1" z3="-1.856979892383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720834060785e1" y3="1.967245344482e1" z3="-6.209064125768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963651482588e1" y3="1.708135492097e1" z3="1.620217870345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841776938808e1" y3="1.777897472827e1" z3="1.064970708159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844753173750e1" y3="1.909904456830e1" z3="3.653846763490e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964036034230e1" y3="1.979281393131e1" z3="-1.875984164007e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.477077628075e-1" y3="1.634476813698e1" z3="-1.734478486598e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.342625578566e0" y3="1.679905773179e1" z3="-1.720151753453e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.316753287171e1" y3="1.673522645769e1" z3="-1.726041726048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.301243043822e0" y3="1.432452388313e1" z3="-1.579999543459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.006351593634e1" y3="1.428312428398e1" z3="-1.599406045895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.709111737874e1" y3="1.417379257287e1" z3="-1.596111203030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.449784938123e-1" y3="9.892966769439e0" z3="-1.018425111084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.194276538528e0" y3="9.712434648693e0" z3="-1.005212625193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.434163950678e1" y3="9.920819582123e0" z3="-9.618193977026e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="3.705937466755e0" y3="7.906257901781e0" z3="-1.003156014175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.091165468265e1" y3="7.978173114199e0" z3="-9.813979333222e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="1.809278959419e1" y3="7.373026133271e0" z3="-1.092810301775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.658929974639e0" y3="2.840056752995e0" z3="-8.993781668241e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.828784583152e0" y3="2.961612300638e0" z3="-1.006815616671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357319139497e1" y3="3.286588100529e0" z3="-1.048223243044e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.221479210908e0" y3="1.346735591254e0" z3="-1.098252943713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.658191534073e0" y3="1.323817045891e0" z3="-1.069628516520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.682934049281e1" y3="9.531126677761e-1" z3="-1.033807341838e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0755,-.1888,-.0738;-1.1137,.5276,-.0788;-.8684,2.0251,.1456;.1997,2.9661,.1814;2.5934,-.1942,.2491;1.0855,.6296,.296;1.4066,2.1389,.2193;2.4896,2.9637,.1732;4.9395,-.1899,-.0241;3.8288,.5928,.1773;3.6751,2.0597,.071;4.8288,3.1497,.1494;7.2867,-.162,-.0558;6.1884,.5405,-.0907;6.419,1.9877,.2282;7.4587,2.9389,.2167;9.9645,-.1895,.2464;8.4296,.6423,.2692;8.7005,2.134,.1756;9.8374,2.9724,.1413;12.3701,-.1621,-.0284;11.2001,.5747,.2026;10.9918,2.0694,.0795;12.2585,2.9466,.2004;14.6853,-.1355,-.0727;13.5276,.5329,-.0815;13.5223,1.9345,.2977;14.6746,2.9578,.1804;17.5178,-.1252,.2009;15.724,.8301,.2382;15.9876,2.2292,.1887;17.1861,2.8758,.1309;19.6388,-.2545,-.0135;18.6229,.6067,.2022;18.3745,2.0575,.0606;19.5117,3.1709,.1278;.034,4.329,.0852;-1.2209,4.9886,.0752;-1.0974,6.3427,-.0256;.0358,6.9453,-.0594;2.3695,4.3683,-.0267;1.2807,5.0033,-.0029;1.1263,6.2752,-.0224;2.3222,6.9408,.1966;4.8381,4.4856,.2037;3.5305,4.9444,-.0692;3.6385,6.3389,.1748;5.0025,6.9563,.225;7.4196,4.3296,.1134;6.1246,4.9808,.0905;6.2454,6.3561,-.0305;7.4075,6.9591,-.0693;9.7391,4.3582,-.024;8.6664,5.0046,-.009;8.5187,6.2691,-.0482;9.6869,6.8951,.2319;12.2301,4.3716,.1687;10.9345,4.9194,-.0547;11.0857,6.3065,.1634;12.336,6.9657,.1491;14.8013,4.3917,.171;13.4971,5.032,.127;13.5783,6.4059,-.0244;14.7934,6.9037,-.0322;17.0957,4.3397,-.018;16.0825,4.9984,-.0396;15.9004,6.3041,-.0895;16.9779,7.2125,.2601;19.5473,4.6103,.2181;18.2678,5.0372,-.1019;18.6594,6.3511,.2137;19.8075,7.0579,.2326;-.0758,8.3062,.2318;-1.2521,9.2476,.1298;-1.3546,10.7197,.1452;-.076,11.4516,.1955;2.56,8.4336,.0806;1.0753,9.1886,.1823;1.2542,10.8312,.2536;2.5171,11.3946,-.1112;4.8254,8.4367,.1104;3.6836,9.3879,.2222;3.755,10.7647,-.0562;4.821,11.4476,-.0497;7.4304,8.3129,.2478;6.2278,9.3033,.1707;6.023,10.8387,.2342;7.4123,11.4495,.1534;9.8857,8.433,.1712;8.5366,9.3283,.0873;8.6351,10.7529,.1284;9.895,11.377,-.0235;12.2124,8.4648,.0852;11.1199,9.3954,.2369;11.0471,10.7701,-.0745;12.2053,11.4677,-.0805;14.8095,8.3082,.224;13.6847,9.1136,.1581;13.4488,10.8977,.2563;14.8075,11.5014,.2119;17.1826,8.6116,.2351;15.9091,9.2845,.0664;16.0322,10.7234,.1084;17.3087,11.3566,-.0394;19.6259,8.4881,.1018;18.4509,9.3218,.1355;18.4699,10.7307,-.028;19.5587,11.4157,-.0281;-.0808,12.881,-.0658;-1.3031,13.4444,-.0217;-1.3112,14.8395,.2361;-.1877,15.6393,.1177;2.4657,12.7327,.2115;1.228,13.4043,.2552;1.2835,14.8591,.148;2.4705,15.698,.3083;4.9658,12.7599,-.0303;3.7474,13.423,.2656;3.7145,14.8699,.2982;4.9667,15.6147,.1608;7.3207,12.8746,-.0417;6.089,13.4526,-.0123;6.1288,14.8558,.1229;7.3274,15.5458,.262;9.8156,12.7142,.2461;8.6034,13.44,.1866;8.5903,14.859,.2696;9.7901,15.677,.2626;12.3279,12.7617,-.0372;11.0497,13.3897,.2682;10.9919,14.8554,.2676;12.353,15.5682,.2237;14.7025,12.8842,-.1072;13.4556,13.4607,-.0112;13.5185,14.8563,.1452;14.6882,15.6268,.1441;17.2309,12.7345,.2301;15.9829,13.4631,.221;15.961,14.9125,.3091;17.2094,15.6807,.2612;19.7009,12.7361,-.0383;18.4939,13.4249,.2565;18.4724,14.9079,.2891;19.712,15.643,.1195;-.0779,17.0992,.2636;-1.3137,17.8213,.3095;-1.2557,19.1951,.0082;-.0019,19.7433,-.0068;2.4458,17.1136,-.0732;1.1931,17.7921,-.0558;1.1875,19.1151,-.0181;2.4701,19.6883,-.0404;4.8275,17.0573,.3068;3.6602,17.7891,-.0221;3.7123,19.1176,-.017;4.9041,19.8025,-.012;7.3668,17.0032,.2494;6.0823,17.7498,.3299;6.1139,19.2155,-.0536;7.3937,19.7886,-.0219;9.8226,17.1276,-.0662;8.6027,17.7783,-.0629;8.5432,19.1231,-.0227;9.8403,19.6895,-.0333;12.2939,17.0179,.2538;11.0527,17.7731,-.0564;11.0773,19.1254,-.0225;12.2806,19.8123,-.0173;14.8225,17.0566,.2793;13.5844,17.7753,.2989;13.5155,19.1802,-.0372;14.7336,19.8074,-.0269;17.2279,17.1259,-.065;15.9951,17.7867,-.0074;15.9116,19.1069,-.0186;17.2083,19.6725,-.0621;19.6365,17.0814,.162;18.4178,17.779,.0106;18.4475,19.099,.0004;19.6404,19.7928,-.0188;-.5477,16.3448,-1.7345;6.3426,16.7991,-1.7202;13.1675,16.7352,-1.726;2.3012,14.3245,-1.58;10.0635,14.2831,-1.5994;17.0911,14.1738,-1.5961;.345,9.893,-1.0184;7.1943,9.7124,-1.0052;14.3416,9.9208,-.9618;3.7059,7.9063,-1.0032;10.9117,7.9782,-.9814;18.0928,7.373,-1.0928;-1.6589,2.8401,-.8994;5.8288,2.9616,-1.0068;13.5732,3.2866,-1.0482;2.2215,1.3467,-1.0983;9.6582,1.3238,-1.0696;16.8293,.9531,-1.0338;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37140.6784939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35471.5286562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2846930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-155689.1638823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-17703.1757058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-73.2107349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36766.5217839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35453.0793788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3963010</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36380.7694153</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35429.3362323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5017573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0096079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35445.4584715</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2383951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.5880116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35474.7240939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9630736</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35733.1982540</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35488.6608677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3008367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35703.1828994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35510.4370252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1135410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35698.9793965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35527.1009208</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0628635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35701.4249805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35542.6374683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9394095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.4084112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35562.6267050</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0088221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35699.8307994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35572.5709771</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0624394</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35702.3502335</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35589.3312803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0954965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35704.3640448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35606.6705408</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8997245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.7740582</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35617.2217104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9139515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.3312945</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35616.7236127</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0062485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35707.1273742</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35631.6192696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9137045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.0554315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35641.8260618</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8167576</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.5313620</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35656.5235553</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8735856</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.0783707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35655.5896720</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8818908</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.6140764</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35659.9545565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9934602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.7410772</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35668.5657568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9138136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.1099483</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35665.3049766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8142493</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.2822111</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35667.5290970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9010109</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.4889395</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.9722437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8384145</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.2931630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35671.4851939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8913573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.3688581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35672.9813308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8539374</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.4731023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35675.4667307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9362867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.1517315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35676.3803071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8613090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.0628196</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35680.5137156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8041476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.8503226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35681.0669118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8894299</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3443097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35686.4691024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8294427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.2838795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35684.2069499</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8656632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.2950809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35685.8952460</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8381170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.4467431</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35686.9971848</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8989122</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.2644262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35689.3225025</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8754636</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.2538090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35691.3385013</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8049098</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.5107681</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35691.7029600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8547454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2442268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35698.5056392</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7881230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.0622571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35694.3315201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8736783</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.4637746</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35696.8132206</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8188423</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9370333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35697.9115294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8572268</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.7991404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35699.1308647</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8557251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8461027</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.8491874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8028820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.1423327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.7569950</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8674453</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.2900213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.9359355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7893840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.6238857</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35703.0330943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8267546</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3581270</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35704.3164765</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8211450</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.7472454</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35704.6620795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8405514</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.7998824</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35705.1430470</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8436011</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2644574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35707.5353319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7999424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1288230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35707.0645528</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8345435</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9764055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.2011402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7760233</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.6618805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35710.3813661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8284608</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.0559339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35713.1742665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8084082</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9804784</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35712.0343988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8312007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9276020</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35711.8490907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8084944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3524263</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.5138661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8197420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5152111</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.6972442</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7981394</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.3450092</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.2861170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7746945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6086104</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.5842122</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8119524</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6346955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.1234088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8098602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6945648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.9069268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8312428</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.9049352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.8946601</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7833108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.0958948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.5250144</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8077842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7482612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.7137047</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8056662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.2479328</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.0706557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7757180</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7820418</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.8166937</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8105310</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9801158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.1444682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7983542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.0784638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.3798799</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8309880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8946294</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.5139126</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7921281</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3748809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.8441662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7869111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.0697558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.7309432</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8006424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.2695169</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35717.8384436</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7724776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.1137398</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.0070676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8153766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1150880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.2324551</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7984275</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.1489090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.2943184</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8211310</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.0106767</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.3746619</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8046558</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.1932643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.3901957</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7863368</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.4853625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.6729895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8151357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.6579366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.7277426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7640474</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3252239</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.8200797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8139249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.2691000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9629029</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7987459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.1206296</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.9994728</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8096488</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.1215892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.1299975</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8039510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3561902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.2313417</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7808582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.4141677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.3532715</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8190148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4850143</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.4043426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7623681</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.6492253</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.4672844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8036054</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3645762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.5925154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7996089</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.2161263</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.6086891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8086843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.2126890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.7335096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8027461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.6682421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.8081512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7700084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.5300493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9094557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8182161</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1222667</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35719.9643438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7587702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9022622</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0079697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7914939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1509935</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.0835769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7962625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3549780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.1019046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8141742</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.2978775</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2125130</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8031040</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9169973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.2829066</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7664732</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7569581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.3628103</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8154853</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3789079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.4284409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7684842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9011647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.4737386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7857307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8958664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5074794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7937033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.4697604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.5293038</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8205179</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.3649892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.6110889</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8041332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1247972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.6857286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7658660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1523169</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7452302</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8079235</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8735075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.7789252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7684731</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8730345</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8402235</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7895471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7843574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8491778</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7918841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.5206887</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.8805867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8230493</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.4303919</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35720.9503483</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8015013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9869338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.0179545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7682888</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0817345</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.0564568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8032748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.2250261</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.0830317</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7713210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7331926</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1214344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7889729</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0675375</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1395104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7889536</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7818516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.1585696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8427292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.4872295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2013999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8081224</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4031954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2687129</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7725188</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9947185</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.2949767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7978193</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4299877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3243394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7720088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.8503348</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3554620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7833754</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0734324</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3620232</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7866889</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7144150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.3813032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8331898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.5403433</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4228383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8042303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.2296339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4727489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7779638</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1796877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.4888360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8040050</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4997712</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5077006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7721578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7849042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5451835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7861586</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.2412231</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5560003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7899697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.7041809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5645946</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8295868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.6982931</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.5936606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7906716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6157766</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6232147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7873086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4435047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6198998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8117682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3811744</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6559572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7669415</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.9518014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6899425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7822923</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6963244</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6748301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8006250</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1621529</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6775743</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8618181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4608349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6683763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7875772</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5142521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7092549</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7828396</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9986320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7002671</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8224766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.9406879</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7061105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7701737</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4469767</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7392410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7844610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1599318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7168253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8081634</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5876882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7079373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8734642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5128605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7038230</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7962480</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.7589899</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7345893</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7987347</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7279321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7212159</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8121995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8979590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7512108</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7610511</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5943763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7694724</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7871876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2253210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7371781</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8092169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6146981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7336530</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8616517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7720118</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7116731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8028776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7391386</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7701760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7821377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.5419665</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7461855</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8286069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2882067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7275158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7706581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5348619</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7675844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7887189</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4897091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7467843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8140996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3818207</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7432217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8542714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7565703</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7375928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8027211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.2633009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7617921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8002498</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5594011</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7575804</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8030653</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.3021627</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7897846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7493619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6893355</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8076053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7893908</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.0122647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7696057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8065042</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7036498</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7644464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8564099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6557108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7443915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8095751</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8193479</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8030603</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7844143</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.6328466</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7761850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8297954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3334210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7597316</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7614919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5713871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7964413</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7920717</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.8590483</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7683612</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8202179</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.1877415</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7713142</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8438674</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8121951</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7769707</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8026746</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.0435685</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7976757</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7914775</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5383262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7958351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8030175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4519393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8151412</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7461743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5583440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8345089</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7862732</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7782279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8065586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8011598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8209230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7993837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8585155</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5543983</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7787029</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8121146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2317427</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8258406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7912302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.4859485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8001892</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8285091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.1979214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7922607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7532444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6987765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8264594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7949570</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.9719602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7874927</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8217562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.0937359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.7976930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8374568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8308126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8053097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8014424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.5270741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8323131</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7832978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7561364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8204512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8101539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.7654292</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8253835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7479110</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.4690396</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8556035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7869216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.8390317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8296516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8011276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.6863463</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8238667</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8610138</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5382555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8045308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8118939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.5229576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8406956</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7919778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.2258057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.8227518</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8219672</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.702526</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.771658119434e0 2.229957067864e0 1.323562385809e0 -8.271189880821e0 5.523692078667e0 9.512768546041e-1 -4.323502355094e0 1.075842094161e0 -3.817260595699e0 -3.780663418074e-1 -5.251312136706e0 1.391931211377e0 -3.792900838899e0 2.146253380934e0 9.330642787331e-2 7.758190869624e0 -1.079399615633e0 -1.496412718283e0 -5.024277945092e0 -1.012581194271e0 -5.862885225506e-1 3.855950185044e0 -2.304646063010e0 1.527020264248e0 1.300819565910e0 1.116668670648e1 8.552417095430e-2 -3.227060366291e0 5.957501914768e-1 9.802612515468e-1 2.410794393019e0 5.261698884228e0 1.376013830652e0 2.496441821999e0 -1.052934814116e1 -4.176132844739e0 6.015831550529e0 4.462738845318e0 8.437398736454e-1 -3.868456332138e0 3.990478468874e0 1.079793351017e0 -5.209226814804e0 2.701025269406e0 -3.761975692289e0 3.481495470640e0 -3.490561801500e0 1.355537441860e0 -3.342538335698e0 1.913706557000e0 7.904760791871e-2 7.478678478229e0 -6.714326804493e-1 
-6.933149219268e-1 -3.546309987132e0 5.220924939151e-1 5.183904487999e-1 1.271263955579e0 -3.438005963727e0 1.135344354843e0 -4.294126073655e0 6.421216695496e0 6.613567276454e-1 -3.134096515894e0 6.217643036655e-1 6.331762188145e-1 4.508787691571e0 4.003385494655e0 1.364501297351e0 -8.187379023049e-1 -6.508487813353e0 2.828551634326e-1 3.695417286784e0 5.178404389563e0 9.199526637325e-1 -3.369957600798e-1 5.128177005117e0 1.221661815034e0 -1.301337887009e0 4.829377754133e0 -6.265641772761e-1 1.605293789651e0 -2.566288591960e0 -9.721600832128e-2 -1.042353561345e1 -8.582297178889e-1 -3.635519323580e0 6.762281418421e0 -2.126809220999e0 -3.230514694749e0 -6.118716488869e0 1.045777251531e0 1.778274372414e0 6.653314211703e-1 3.083462507573e-1 3.138965765191e-1 6.317819223779e0 1.691172063727e1 -1.236101193421e-2 -2.231926837319e-1 4.807347317855e0 7.843753868720e-1 3.815592135778e0 4.638597531289e0 2.033068009790e0 4.514098289730e-1 -5.542882244958e0 -2.684346427482e0 -3.392212806790e-1 -1.766848340142e0 
-3.844879140475e-2 5.477966510390e-1 3.170740623967e-1 -2.152556397965e-1 -8.148995781175e0 -5.594244227876e-2 1.211306381396e0 -1.910839437577e0 8.998668558966e0 6.436537200719e-1 4.145930469623e0 -9.406296677054e0 7.763722594598e-1 -9.406526324189e0 -2.861630355548e0 -2.133436523854e-1 9.031011477333e0 4.651765788680e0 7.859773143367e-1 3.295030201852e0 3.410237636351e0 1.965818057479e0 -1.233790380453e0 -3.412558313403e-1 6.379342638613e-1 8.121226719270e0 7.174626448474e0 1.802990570112e0 -6.055174161184e-1 -1.902533011486e0 -4.649570753230e-1 -1.207128909493e0 2.110816422921e0 1.634694456524e0 -1.457692909173e0 -1.908291846068e0 2.629197466221e-1 2.237211683037e0 9.897744327377e-1 -2.127104396883e-1 -7.978765967107e0 -1.283221917024e0 1.459505839741e0 -7.283376986046e-1 7.467814554365e0 8.468224144384e-1 5.903096981000e0 -8.643562927447e0 5.054179867774e-1 -1.055881820409e1 -4.198943289855e0 2.581410784727e-2 5.990032943233e0 5.571302066271e0 3.034204987485e-1 5.316934839277e0 4.150727588857e0 
1.842743209033e0 -1.180783830470e0 -2.023358402820e0 5.394012863817e-1 8.156588902329e0 4.378615504106e0 1.406415117028e0 -3.785651389616e0 -1.471931546018e0 -2.008439165810e-1 -8.887004132365e-1 4.036883239665e0 1.716122069401e0 -2.239728673551e0 -9.765668578665e-1 1.133090371062e0 1.679758165633e0 3.742480834124e-1 3.770321825031e-1 -5.948796277841e0 -3.942607218956e0 1.084643893940e0 -3.408498585029e0 9.641329481509e0 1.263362633959e0 1.273367287094e1 -9.861099912184e0 4.083069454627e-1 -1.464100437245e1 1.983513201446e0 3.291135040112e-1 9.051709116063e0 2.837456004581e0 7.583132443461e-1 6.475751974918e0 -1.553736268228e0 -3.117366382163e0 7.207973685841e-1 -7.764694792049e0 2.457376815212e-1 4.211370932301e0 2.906463760904e0 1.793822836602e0 -9.297611050276e0 2.717707230166e0 -3.646353153377e0 2.656497471193e0 2.338601810001e0 1.100483976002e-1 -4.766730251824e-2 3.522464351277e0 9.402985955808e-1 -2.432861101121e0 -3.074791565144e0 1.253310109182e0 3.198332181075e0 -1.637313711386e0 8.719016261503e-1 
-7.726906440328e-1 1.877259181620e0 -4.757417441319e-1 -3.279805437247e0 1.123363475537e0 -1.270601865181e0 2.472304829390e0 2.267727303628e0 -3.512365644992e0 -1.656473092243e0 -4.674322068729e0 -8.928836721492e-1 -3.456482854805e0 4.420207714015e-2 1.787104035309e0 1.918688503944e0 1.279037593169e0 -1.585650604627e0 7.350737098240e-1 -1.355275769640e0 2.266971893517e0 -8.384427183470e0 -7.999325923315e0 7.806820475998e-1 1.005422303621e1 -1.129988306513e0 7.613488455737e-1 -4.682227698345e-1 4.145431143669e0 1.560369543094e0 -7.522513142817e-1 -1.094979615920e0 -3.253194590911e0 4.349483350540e0 -2.762098573115e0 1.747921418421e0 -4.054179212523e0 2.355725347376e0 -1.662522206186e-1 -2.041926111299e-1 1.441428424865e0 -2.687557752916e0 1.955895585696e0 -3.962753987005e0 -6.064642284522e-1 9.959644409904e-1 -1.328543774241e0 1.395517258110e0 -7.418634232954e0 1.303087312477e0 1.625723923353e0 3.573385707479e0 5.221972491475e-1 4.074795118248e-2 -1.098498669318e0 -2.035024260618e0 1.544429185139e0 
3.030821925857e0 -6.393747432436e0 9.685034942010e-1 4.476558459010e0 -4.713335805286e0 2.343556584280e-1 2.656160477448e0 1.031507645186e0 6.620889183385e-1 -4.686548605344e0 3.802123505711e0 -2.993415033022e0 3.979469776735e0 -4.937489498923e0 -7.454019174898e-1 -1.772726826099e0 9.930765147631e-1 -3.969795863605e-1 -2.337851986898e0 2.610910855819e0 5.196549838840e-1 4.116745572975e0 -2.215709006076e0 2.710514112941e0 -2.459301748053e-1 -2.974791329923e-1 5.170381484109e-1 -7.456970605098e0 2.022350236624e0 1.393338081003e0 2.975938004935e0 2.382379295501e0 1.349612385844e0 -7.342160294787e-1 -2.222688011223e0 2.704912341903e-1 -2.649624594965e0 -7.344831503301e0 2.056758372732e-1 8.144617926489e0 -1.926410461455e0 1.625112286098e-1 4.803854494889e0 -5.434102262284e0 2.249381715290e0 2.290729958349e0 5.326845831320e0 5.357933362679e-1 9.194051352462e-1 5.232306774663e-2 -9.725418626442e-1 6.803313295823e0 -2.245762700768e-1 -1.955425033164e0 1.378606152964e0 9.736209992220e-1 -7.892932319374e-1 
-1.325333688098e0 3.609770154833e0 -1.362326280064e0 -1.892564181643e0 2.086044339509e0 -7.779581069695e-1 2.846752544764e-1 -1.515255224233e0 -1.550472783907e0 -5.942553102760e0 4.182535418250e0 5.449121236959e-1 -1.378446502726e0 2.688699405007e0 -5.752167590501e-1 6.671717647079e-1 1.758098124681e0 -1.335145195225e-1 -4.366907314051e0 -1.836847260846e-1 1.489528994635e0 4.396576656131e0 -4.486690609616e0 1.482689133313e0 2.771445777551e0 4.343963317833e0 -1.108959259024e-1 -5.639400485118e-1 4.936839292294e-1 2.623496015116e-1 3.193314364705e0 7.197650835412e-1 -3.366835834049e-2 9.505087432796e-1 1.580297860712e0 -3.273434549189e-1 -9.511158945962e-1 2.050178401137e0 -9.722897161662e-2 -7.326084606010e-1 2.237361874136e0 5.333423514974e-1 5.296853418903e-1 -1.038514153316e0 -1.037410488811e0 -5.842072798348e0 4.662795368660e0 1.114561110806e0 -2.235795644769e-1 3.350286792883e0 -1.022180219185e0 2.998258337831e0 1.598455128540e0 -3.725939800625e-1 -6.005334895006e0 7.558347149917e-1 6.170044195527e-1 
4.089694205955e0 -3.486159635438e0 2.295113185065e0 3.426310061611e0 4.052301741495e0 -1.844203433577e-1 -4.871163710584e-1 2.289770292601e-1 2.039906713987e-2 4.601102218162e0 -8.148352310324e-1 1.626277064236e0 8.667828871117e-1 1.391807329329e0 -9.973953821092e-1 -2.180153565679e-1 2.258653851235e0 -1.728912785707e0 -1.763035233523e-2 1.465055313563e0 -7.790925071023e-1 3.914919799378e-1 -8.973557926830e-1 -8.869187348627e-1 -6.016759316234e0 3.190496147232e0 8.331470203511e-1 -1.341824877452e0 2.985199093136e0 -3.994827436922e-1 -6.002250634529e-1 5.886628797504e-1 -6.094983557042e-1 -5.595082440562e0 -1.007153720562e-1 1.706331125315e0 3.975391809507e-1 -9.576466276644e-1 -2.019991794323e0 2.169211752225e0 -7.959886044201e-1 -9.348129539503e-1 9.688184744401e-1 -4.974404359791e0 1.149215896021e0 -1.449458595219e0 7.370091761164e-1 -3.934456383924e-1 -1.312982917798e0 -3.692183660805e0 1.733935727106e0 -1.437632689327e0 -5.662206598808e0 1.180043290578e0 2.354986467477e0 3.103681568522e-1 
-3.790486543006e-1 -2.522899349787e-1 6.265118107183e0 1.190841251183e0 2.504778621751e0 -1.091800892807e0 -1.110697930721e0 1.565074045407e0 -4.715311814573e0 9.162737850342e-1 -4.934223499648e-1 2.216354682985e-1 -6.090621331838e-1 -3.640296975969e-1 -4.507908224387e0 -4.818676808519e-1 -1.269872097468e0 5.911824384897e-1 -1.923696293810e0 1.243331593273e0 9.282807892861e-1 -2.446780933922e0 2.574984061396e0 -7.456893237533e0 2.142903341451e0 -4.045879964114e0 -1.454932041110e0 -5.428946437043e-1 1.493118332164e-1 -4.597949820605e0 1.373012807035e0 -3.167802834081e0 -4.052200903970e0 1.194972694035e0 3.992934448669e0 -7.148316846591e-1 -4.855945541528e-1 -1.108185607455e0 5.964891336607e0 1.142607963595e0 1.207435115090e0 1.401101049651e-1 -2.239733222969e0 2.644857084942e0 -3.749854962101e0 1.060745053319e0 4.073965417645e-1 -1.197414517189e0 -5.820078516885e-1 9.997048842386e-1 -4.384894481383e0 -4.423471544143e-1 -2.557006872415e0 -8.041711144303e-1 -8.556673597040e-1 -1.682679623669e0 
-5.863758278639e-1 -1.583520870249e0 -6.234370150734e-1 -4.621084730063e0 1.476949110144e0 4.317368541226e-1 -6.696301387686e-1 -6.049613514823e-1 -1.720835981281e0 -4.840039767272e0 1.539971417895e0 -8.457092288579e-1 -4.970752907203e0 7.097213083999e-1 3.435089744217e0 3.149953266610e0 -3.663515531202e-1 8.579559125494e-2 7.038522839136e0 1.297332504305e0 -2.140836956148e-1 -1.574858316769e0 1.664812819799e-1 2.579042906482e0 -4.473733098739e0 -1.024090878131e-1 -1.148293524654e0 8.285298921243e-1 -2.277465725383e-1 -2.937846339247e-1 -8.586706259298e0 -3.289532154160e-1 1.071045658062e0 -5.540374023405e-1 2.257569028644e0 6.669994908888e-1 6.312715976940e-1 1.133433130257e0 -7.913466539844e-1 6.571612401786e-1 8.904833121654e-1 -1.413555499486e0 3.777120134687e-1 8.080729177672e-1 8.304954361051e-1 5.035123266290e-1 -8.787924266493e-1 -5.113942467597e-1 -5.276015192183e-1 5.605116645185e-1 5.275802691668e0 -7.938476724780e-1 -2.261080827546e0 -2.599592973349e0 -3.722622969484e0 -3.758290342482e0 
-6.605476319213e0 -6.338857912125e-1 -2.857225725820e0 -2.859478595147e-1 3.110193489930e0 -4.820423913654e0 -2.510297254005e0 3.028503514032e0 -4.460331222869e0 -2.602036050754e0 -3.859352605738e0 1.015230536740e-1 -1.442615325770e0 -2.302271362643e0 1.473335918378e0 -3.413968918340e0 -4.149387638280e0 1.266114110648e0 1.339276502508e0 -3.880242701949e0 -4.155132443621e0 -4.032204157804e0 -3.766450893560e-1 -2.503804586057e0 -3.674042215144e0 -5.800592532937e-1 -3.764649862778e0 -1.809823183514e0 -6.060578629661e0 -2.942172495929e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.379846514379e-1 1.767912798309e-1 -1.165701770053e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.691172063727e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.414632238494e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.691172063727e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020466561985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.155088726568e-1 5.459920833608e-1 3.922713673494e-1 6.610336834989e-1 4.748747367875e-1 5.713970090851e-1 2.609661265832e-1 5.054875055092e-1 5.577058539704e-2 4.925849883342e-2 3.491135071730e-3 3.011938863602e-2 5.429556921597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983404324348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131756561041e-1 4.995857618095e-1 4.535091957787e-1 7.465069061290e-1 4.943433136736e-1 4.599089293738e-1 1.773583914430e-1 4.736308052562e-1 4.388410782528e-2 2.983534666494e-2 3.883489708216e-3 3.485941167995e-2 5.292300890187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991681348631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.775660416547e-1 5.129625066442e-1 4.360403031599e-1 8.290848388553e-1 5.092934203974e-1 4.330868007263e-1 1.482839817798e-1 3.213014936604e-1 5.315664443838e-2 5.213116564643e-2 2.802345177749e-2 3.848555369799e-2 5.226514619316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004472539629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007816270163e-1 5.094882193456e-1 3.943756359764e-1 7.569961825557e-1 4.672183404942e-1 5.397582212911e-1 1.971048738263e-1 4.613303287611e-1 5.860345057656e-2 3.996494286123e-2 4.476471609118e-3 2.855345517251e-2 4.582079014319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955629383349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.590543581827e-1 5.167138218175e-1 4.896575897619e-1 7.350957571912e-1 5.084503879989e-1 4.524027950724e-1 1.318509267023e-1 3.882133188380e-1 5.067986017282e-2 4.244458522254e-2 1.052875785318e-2 2.613273665617e-2 4.440448787924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918637183190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.766626427328e-1 5.366222577288e-1 5.395308486018e-1 6.834915524416e-1 5.053776612013e-1 3.944167469374e-1 1.133237999282e-1 3.946970409969e-1 4.837931513848e-2 2.836724484264e-2 1.788201965783e-2 3.379561587347e-2 4.609043710915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928333308919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.179491334408e-1 5.814760284433e-1 3.856272709643e-1 6.144654732741e-1 4.357793117821e-1 5.065368693892e-1 1.962413106710e-1 5.375558821761e-1 6.619390757609e-2 5.248654579371e-2 2.720926904865e-2 4.798457286993e-2 5.882773348949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953152449135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746541618842e-1 5.416021561612e-1 3.721940998656e-1 7.215349848776e-1 4.594392998680e-1 5.516838154633e-1 1.741321351424e-1 4.704712022916e-1 4.980620849177e-2 4.606020009010e-2 9.164437738383e-3 2.677607215261e-2 5.563367510802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984030991953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.313810458619e-1 5.335104479200e-1 4.114063563622e-1 7.068283284139e-1 4.121302195546e-1 5.638632980209e-1 2.318115133658e-1 5.146913615245e-1 5.392467295914e-2 4.470346355398e-2 3.124777391705e-3 3.283732144746e-2 4.381818557652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978786760427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759796834197e-1 5.254607412120e-1 4.318507849214e-1 7.608338977107e-1 4.548354473238e-1 4.699109938193e-1 1.875709284194e-1 4.969560529976e-1 4.857211132155e-2 3.283041042628e-2 6.310441098433e-3 3.696464654038e-2 5.071062121641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961527265292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.592756884892e-1 5.041838463953e-1 4.255684582100e-1 7.475071892078e-1 5.324480501414e-1 4.882733696891e-1 1.242426628743e-1 3.938921718185e-1 6.046442875722e-2 3.758221449682e-2 9.148611632077e-3 3.473945588276e-2 4.420111769772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959033318671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.137732210465e-1 5.505528155421e-1 4.489641456457e-1 7.343862344125e-1 4.602687080348e-1 5.088383546146e-1 1.766890736080e-1 3.142363548028e-1 6.877626385329e-2 4.766298658633e-2 4.053644765786e-2 4.829091134361e-2 4.605780152302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009303096066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.174906529713e-1 5.445375862937e-1 3.890564344125e-1 6.710454915344e-1 4.471691511748e-1 5.728242763300e-1 2.545105673226e-1 5.212704694027e-1 5.631607002501e-2 4.796883741615e-2 3.131818533189e-3 3.214385722060e-2 5.183788342942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990464978895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745315775746e-1 5.185801292762e-1 4.551461319692e-1 7.363895875333e-1 4.592705680568e-1 4.645090671834e-1 1.987111999690e-1 5.096330013749e-1 4.569628010724e-2 3.102872908572e-2 5.001732134436e-3 4.007245848359e-2 5.189451614617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956324600394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.440160026069e-1 5.449102286107e-1 4.314026742278e-1 7.615362349475e-1 5.515221119299e-1 4.420696168147e-1 1.495430317390e-1 3.216566314434e-1 5.074147045715e-2 5.302038604610e-2 2.919397992002e-2 2.934821688349e-2 4.736401476720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999546286104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803349738023e-1 5.265483928598e-1 3.970853205154e-1 7.397465932284e-1 4.743282830745e-1 5.402014676987e-1 1.947572068327e-1 4.588097417372e-1 5.710053883344e-2 3.740638592545e-2 7.354955567749e-3 3.669301700688e-2 4.917940902103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958611631051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.522137892323e-1 5.200986077494e-1 4.869674522523e-1 7.406540527321e-1 5.140389176930e-1 4.488790252307e-1 1.313810400745e-1 3.881970500998e-1 5.025020498729e-2 4.302371815652e-2 1.088772762328e-2 2.690362884550e-2 4.511641637451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932205611891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.678895932950e-1 5.325644599232e-1 5.291872872498e-1 7.135645118167e-1 5.050884050753e-1 4.041513765158e-1 1.142917300749e-1 3.903628233147e-1 4.891798893750e-2 2.813580041215e-2 1.575994792514e-2 3.534613118742e-2 4.694555616349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932626214266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586941990688e-1 5.568440293646e-1 3.947987895809e-1 6.510133587894e-1 4.329182789878e-1 5.057166170925e-1 1.755609192351e-1 5.211472866965e-1 6.434311309053e-2 4.834325310211e-2 2.208131354382e-2 4.582387474744e-2 5.534118096638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937661853040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767054418856e-1 5.469087348690e-1 3.645732512685e-1 6.937278360038e-1 4.673998780125e-1 5.643423264565e-1 1.712646587044e-1 4.636907702361e-1 5.019283985159e-2 4.895133878652e-2 8.093911410900e-3 2.993799303087e-2 5.187287252383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002234171408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.238117927483e-1 5.390494969053e-1 4.103519693317e-1 6.886688344649e-1 4.179222111782e-1 5.642428110126e-1 2.410663235930e-1 5.341021854713e-1 5.380902817159e-2 4.239443735662e-2 3.043026101814e-3 3.777036608683e-2 4.600168898638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968698392429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953399687497e-1 5.252604601559e-1 4.626043834270e-1 7.620112867533e-1 4.401603297011e-1 4.456490460063e-1 1.653002096090e-1 4.989078406858e-1 4.726764918348e-2 3.278456403320e-2 7.110054458454e-3 3.665015067962e-2 4.965244898643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989375564863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.429171081450e-1 5.022365880720e-1 4.456548568846e-1 7.813316222545e-1 4.928745834941e-1 4.684967016525e-1 1.285561436495e-1 4.330706974985e-1 6.142901100317e-2 3.723013960234e-2 1.030756776342e-2 3.676304091517e-2 4.850750392782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946195275823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.321285926351e-1 5.299138091362e-1 4.458351097623e-1 7.253965925814e-1 4.958370530158e-1 4.944478589742e-1 1.229526705616e-1 3.984081246639e-1 5.912209732701e-2 3.226885269477e-2 1.502948240139e-2 4.784943308401e-2 4.700559898544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983522181978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.298983823635e-1 5.402856292164e-1 3.888682805888e-1 6.741909602328e-1 4.638525860730e-1 5.666619851347e-1 2.333547499642e-1 4.982499313791e-1 5.432005056124e-2 4.657608984824e-2 4.456837559284e-3 3.505195707544e-2 4.775474198145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015760508324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.423990928115e-1 5.289777820574e-1 4.636036753863e-1 7.302664200657e-1 4.197574232124e-1 4.745690700649e-1 2.330074281437e-1 5.477198391818e-1 4.697792333077e-2 2.892663226899e-2 4.992240950437e-3 4.124149286823e-2 5.332148798150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948809077384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.489128915776e-1 5.439033367187e-1 4.530988167898e-1 6.956416913101e-1 5.946845709070e-1 4.575279141182e-1 1.262440799262e-1 3.467092830103e-1 5.244195219280e-2 4.850810475552e-2 1.869712100952e-2 1.957913242140e-2 4.286018264727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951262552134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684689886254e-1 5.584931124127e-1 4.033902967032e-1 6.507728426150e-1 4.576759685079e-1 5.339476297138e-1 1.734265231321e-1 4.600681966513e-1 6.219272919106e-2 3.832059257581e-2 2.623007634326e-2 6.183292303443e-2 5.644267262822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913147791864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.453754273674e-1 5.456855787849e-1 4.478314888205e-1 7.272279928665e-1 4.915835378858e-1 4.247318500766e-1 1.621065846808e-1 3.682309718163e-1 4.917627126415e-2 4.544663212560e-2 2.095355811076e-2 3.438443148603e-2 5.041346657868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956669360730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.318260965543e-1 5.538670099601e-1 5.191115739474e-1 7.363574656867e-1 5.036573371673e-1 4.518405254042e-1 1.443405196630e-1 3.110029077503e-1 4.986165943193e-2 3.814254096991e-2 2.979226265524e-2 4.099558147297e-2 4.587388006672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976646992753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564090476700e-1 5.446302701158e-1 4.252382496350e-1 7.088395566393e-1 4.219329552804e-1 4.882122083826e-1 2.055756362828e-1 5.257151403016e-1 5.965104036643e-2 4.436736502550e-2 1.017542135188e-2 3.247089799373e-2 5.342920370802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001524432700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884668503041e-1 5.154802772875e-1 4.230259206251e-1 7.752192976002e-1 4.494810294967e-1 5.008407669728e-1 1.794762249616e-1 4.899210285005e-1 4.248371241557e-2 3.699250558257e-2 3.951830910714e-3 4.035043190701e-2 5.583455613562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950775774850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.336943179905e-1 5.250571588938e-1 4.200171542838e-1 6.939043639465e-1 3.950320263043e-1 5.679574721915e-1 2.461831430614e-1 4.896785500045e-1 5.765080238916e-2 4.848698007395e-2 3.811312235464e-3 2.745815459351e-2 4.184433888177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011231317037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203421827092e-1 5.455313268149e-1 4.132461548347e-1 7.089105056018e-1 4.673949050729e-1 5.035459963439e-1 2.349886690818e-1 5.257151386590e-1 5.042741115500e-2 3.835590221137e-2 6.070888546614e-3 3.996385329945e-2 5.673838270684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979125775926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.595791907314e-1 4.870920067346e-1 4.252124432668e-1 8.078906578739e-1 5.210740404433e-1 4.628115875468e-1 1.408656018702e-1 4.069813594310e-1 5.476987001517e-2 3.613479125965e-2 6.029507480474e-3 3.074844315178e-2 3.993627612134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014253281941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">6.029818412573e-1 5.080410131880e-1 4.458799321967e-1 7.925300134129e-1 4.982808915962e-1 4.766300662156e-1 1.466013099365e-1 2.843433900577e-1 6.501838165615e-2 5.116009875456e-2 4.132493258748e-2 5.064315559203e-2 5.081825549022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987573589956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792917860353e-1 5.133382524355e-1 4.117543062135e-1 7.774631385251e-1 4.115176557307e-1 5.166149912774e-1 1.909807924288e-1 5.130552891854e-1 4.625684533867e-2 3.859744974075e-2 3.516503906125e-3 3.631813810752e-2 4.886844103134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017704691823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771281740851e-1 5.164053165983e-1 4.548286954397e-1 7.364111244058e-1 3.932542828523e-1 5.145530094687e-1 2.013036748576e-1 5.383254731269e-1 4.984580543255e-2 3.637910151611e-2 3.602134702977e-3 4.336916534286e-2 5.229873399367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971059514729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.337751285595e-1 5.361033078353e-1 4.101547976724e-1 6.902963466013e-1 4.008988435151e-1 5.488869138089e-1 2.274788719042e-1 5.405428320752e-1 5.128352711704e-2 4.121716988703e-2 3.635994846598e-3 4.087639677315e-2 4.590938413347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051333604796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059448098603e-1 5.407867301196e-1 4.533643282381e-1 6.857116990480e-1 4.194807692883e-1 5.127209147633e-1 2.737712896942e-1 5.753385705799e-1 4.639136490678e-2 3.573123240242e-2 3.895081254163e-3 4.557088483480e-2 5.262592980599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059588537911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.130159545665e-1 5.346748751667e-1 4.380631338251e-1 6.940460929938e-1 4.198135721954e-1 5.086546866630e-1 2.793857477074e-1 5.848173975669e-1 4.501996817402e-2 3.605225898068e-2 3.217061028028e-3 4.727048226085e-2 5.555730678259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997478905614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.110924044446e-1 5.388104670559e-1 4.021703330091e-1 6.727591906566e-1 3.810689815298e-1 5.707821802612e-1 2.616286548705e-1 5.710627969257e-1 4.981879344516e-2 4.536748898023e-2 7.294214270517e-4 4.466112938102e-2 4.752706362720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017102522849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.070643875799e-1 5.427233331120e-1 4.205286693492e-1 6.677465826501e-1 3.974943514817e-1 5.635631731562e-1 2.699420824694e-1 5.583460324972e-1 5.359967254191e-2 4.511498039069e-2 2.850141239388e-3 4.281830633447e-2 4.531081004703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965269974156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006561724887e-1 5.281257566942e-1 4.580457594567e-1 7.822657465390e-1 4.192090209188e-1 4.236838884805e-1 1.599366668322e-1 5.226848868001e-1 4.582134509982e-2 2.513062770155e-2 7.594511651782e-3 3.782255547297e-2 5.429303602008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019372270730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347691088785e-1 5.442255216147e-1 4.388919348127e-1 7.226850160311e-1 4.003351504002e-1 5.144846611007e-1 2.250228722433e-1 5.476736963477e-1 4.987718792153e-2 3.239820799042e-2 7.194401635701e-3 4.327535597261e-2 5.853915578074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007895329302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.305384945723e-1 5.342689000686e-1 4.779786696198e-1 7.331504273273e-1 4.246811469272e-1 4.866873367795e-1 2.162695668640e-1 5.250948094889e-1 4.817287687340e-2 2.909743636735e-2 6.017281269392e-3 4.629210073679e-2 4.964628240766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940778824702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817244696610e-1 5.450937611930e-1 4.461370345413e-1 6.857802362647e-1 4.054141150580e-1 4.980462756527e-1 1.612236725253e-1 5.164861955473e-1 5.199878075553e-2 4.783658502753e-2 1.085342080936e-2 3.523523035891e-2 5.494904730776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003632293443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011227272264e-1 5.259274387669e-1 4.901457952317e-1 8.167303149787e-1 4.363892407651e-1 4.067021572323e-1 1.583645722577e-1 4.949013168437e-1 4.551464530705e-2 2.481987362390e-2 9.124815178136e-3 3.884715776967e-2 5.504223826179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989588894341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004434664748e-1 5.058116210982e-1 4.193262172148e-1 7.985947776958e-1 4.158939643321e-1 5.012026304474e-1 1.752635882932e-1 5.039368284720e-1 4.535802425893e-2 3.733970846668e-2 4.067321775634e-3 3.485593046180e-2 4.749481534963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978850984484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766315633941e-1 5.185743224219e-1 4.191359332582e-1 7.382438456784e-1 3.980642397250e-1 5.237275515899e-1 1.924235743648e-1 5.308490401588e-1 4.776881799900e-2 3.759129064783e-2 4.145909486699e-3 4.105346965738e-2 5.064142610172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006438781834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.331814932807e-1 5.335646364160e-1 4.496343778771e-1 7.114124916059e-1 4.167266843171e-1 5.213433983298e-1 2.213232399129e-1 5.350781674769e-1 4.905875062736e-2 3.834169160512e-2 3.809442840720e-3 4.753301665940e-2 4.543139088429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.057233861051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.124502866403e-1 5.328565901894e-1 4.607951088749e-1 7.277488998783e-1 4.151732526612e-1 4.966989620788e-1 2.772322934480e-1 5.575267294567e-1 4.473975011644e-2 3.324098424182e-2 4.417168133055e-3 4.423180284835e-2 5.012203248397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054708352087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.067261366940e-1 5.353365821029e-1 4.289077425545e-1 7.066646673728e-1 4.152360899610e-1 5.221047932044e-1 2.818257870556e-1 5.764874825124e-1 4.519664795317e-2 3.472985199619e-2 2.292557861289e-3 4.481865112091e-2 5.438136169761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990605435427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017552947510e-1 5.436061072448e-1 4.017941608013e-1 6.513930336077e-1 3.856082035876e-1 5.744861017932e-1 2.640279926589e-1 5.737848550840e-1 5.022911529183e-2 4.781286875520e-2 1.009097635311e-3 4.812517537117e-2 4.697342884509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030604344580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989502103906e-1 5.479237845379e-1 4.276493594907e-1 6.566171000334e-1 4.119582552496e-1 5.584180784504e-1 2.786800123947e-1 5.553441931929e-1 5.267064570662e-2 4.428425181134e-2 3.757537440966e-3 4.818776397194e-2 4.616315190848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949494281708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066059445947e-1 5.312375129799e-1 4.587879795516e-1 7.801227112146e-1 4.423850627739e-1 3.987042290053e-1 1.623146858491e-1 4.961569828966e-1 4.310381304371e-2 2.619451673278e-2 1.000959216688e-2 3.774997519627e-2 5.612127570268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976175273107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653107717359e-1 5.440773954919e-1 4.354082503844e-1 7.234275155402e-1 4.144693704277e-1 4.891405543852e-1 1.860903302895e-1 5.325801326806e-1 4.993235017919e-2 3.483740958166e-2 6.787016085370e-3 4.043339034914e-2 5.368078597647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004373177705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.384935646995e-1 5.333518504206e-1 4.846678496938e-1 7.380188365439e-1 4.137259512882e-1 4.825245586177e-1 2.048291692123e-1 5.314909371308e-1 4.854997163050e-2 2.992952621360e-2 5.053304781800e-3 4.579729393074e-2 4.794036354098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956548739704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824215248886e-1 5.393663581092e-1 4.524752142422e-1 7.042682218155e-1 4.133819061472e-1 4.998450130798e-1 1.648028855989e-1 5.078622471936e-1 5.020909138728e-2 4.526622702244e-2 7.722332162940e-3 3.714466533560e-2 5.178305272134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997353063098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752138063137e-1 5.304321133656e-1 4.533776841678e-1 7.827800056623e-1 4.048995741457e-1 4.421963658162e-1 1.848426708793e-1 5.448696445824e-1 4.892854818375e-2 2.768361887886e-2 5.641074525121e-3 4.237433480400e-2 5.411362177345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939297348591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914509428930e-1 5.413491421945e-1 4.393346286038e-1 7.269004650556e-1 4.029482996136e-1 4.798551576722e-1 1.569237756850e-1 5.220659973967e-1 4.918389581525e-2 3.258987798739e-2 8.381037204148e-3 3.774046539600e-2 5.057366307369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958251029727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725578431739e-1 5.339365365363e-1 4.092064901927e-1 7.217092003524e-1 4.081932762517e-1 5.344971668423e-1 1.785694611288e-1 5.158741059007e-1 4.883137220966e-2 4.450340824324e-2 6.548498510542e-3 3.286565508063e-2 5.095801530438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026733584879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.246310991796e-1 5.362039880322e-1 4.723982083710e-1 7.257264623689e-1 4.029717659265e-1 5.087828159346e-1 2.241133574094e-1 5.507877075966e-1 4.981766370916e-2 3.474049727629e-2 3.538610940019e-3 4.527306856099e-2 4.774833957403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016535001832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.076316237364e-1 5.427770082296e-1 4.433184855349e-1 6.754047688612e-1 3.898400778747e-1 5.092640318810e-1 2.676519261239e-1 5.884660592221e-1 4.677146085025e-2 3.464409725975e-2 3.050700617901e-3 5.038128149242e-2 5.733348014784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029130632138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.221994132101e-1 5.289473660340e-1 4.216250221926e-1 7.031129513341e-1 4.448277770000e-1 5.162138697278e-1 2.585632429151e-1 5.504153336302e-1 4.403165744913e-2 4.008952571488e-2 2.291828655009e-3 4.413418889452e-2 5.267845538025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024175769650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002542622372e-1 5.389833178545e-1 4.254148506574e-1 6.611714777539e-1 4.114926518713e-1 5.601950899268e-1 2.861865758814e-1 5.524076536536e-1 4.707923414645e-2 4.213741395274e-2 2.050653011018e-3 4.530620614453e-2 5.149638255942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006896125045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062173821993e-1 5.470955255717e-1 3.977348381417e-1 6.708866505191e-1 4.448029350519e-1 5.535118826718e-1 2.669956084073e-1 5.282470945180e-1 5.387267366735e-2 4.582992099563e-2 5.146235658934e-3 3.813957075769e-2 4.841580688420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927859356884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140627018434e-1 5.687934511151e-1 4.963540416865e-1 7.107754474059e-1 4.757521398780e-1 4.679508074647e-1 1.561697172052e-1 3.345604708056e-1 5.259991695587e-2 3.849097215019e-2 2.804642258575e-2 3.941812659509e-2 4.488514119279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974934006862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370236208033e-1 5.448072629624e-1 3.943098811472e-1 7.509011267471e-1 3.954946070826e-1 4.982970453960e-1 2.122985434121e-1 5.482324672831e-1 4.791389911713e-2 2.669332178187e-2 7.878618647974e-3 4.615063870705e-2 6.493297377437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031874114542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.437605779710e-1 5.359056585221e-1 5.152490611271e-1 7.226005506763e-1 4.223886513616e-1 4.641739450947e-1 2.224132676652e-1 5.119716925465e-1 5.058197569452e-2 3.368531291240e-2 9.125692625866e-3 4.668254384159e-2 5.333518450265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.885703320267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.376739474362e-1 6.008484512869e-1 3.731605060182e-1 6.624893145389e-1 4.362189295996e-1 4.620540901337e-1 2.105282049545e-1 4.618034661972e-1 6.545239239221e-2 6.050719760622e-2 2.575275171597e-2 3.837488858456e-2 5.083917980296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013718024874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.543277412972e-1 5.404306049696e-1 4.384992115554e-1 7.429979028497e-1 4.285852311333e-1 5.044498482265e-1 2.092379704707e-1 5.111419651339e-1 5.228258173446e-2 3.370332337474e-2 7.627168152774e-3 3.804487259328e-2 5.238960338202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958088861765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879940244109e-1 5.390602992019e-1 4.044065604304e-1 7.391534877259e-1 4.983316004151e-1 5.228342430469e-1 1.696788461449e-1 4.209220832835e-1 5.305142410608e-2 4.207889534756e-2 9.647239546640e-3 2.458546781084e-2 4.634469029434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977841752039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.333366030906e-1 5.063727702514e-1 4.342923402567e-1 7.607478371659e-1 4.640390147893e-1 4.954935758483e-1 1.350430167025e-1 4.692823624840e-1 5.187603460057e-2 3.303767907470e-2 6.513585993600e-3 3.895311003113e-2 4.885382175025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970885837029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089258042248e-1 5.125924952345e-1 4.443627361468e-1 7.775257781067e-1 4.259965746881e-1 4.686348776934e-1 1.640371919041e-1 5.024363695043e-1 4.841482770037e-2 3.042374406055e-2 4.970526002899e-3 3.505896160742e-2 4.750595015538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944253085423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948056355374e-1 5.425404812483e-1 4.561811689992e-1 6.895950325820e-1 4.306041770826e-1 4.956377892486e-1 1.568044935419e-1 4.915581156494e-1 4.988829531204e-2 4.467146714562e-2 8.622197003341e-3 3.348224602528e-2 4.986198604695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946303585932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.356989873262e-1 5.299795433024e-1 4.705194060179e-1 6.520892995362e-1 4.759644804454e-1 4.785312340739e-1 1.562170318327e-1 4.217440787554e-1 6.862324520629e-2 3.678253799677e-2 2.167521992008e-2 4.505137227668e-2 5.342714924163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971591040647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.353775239367e-1 5.429905457862e-1 4.553679765930e-1 6.935071263101e-1 5.096111622236e-1 4.209220988409e-1 1.620747812378e-1 4.164181815346e-1 5.638721506757e-2 4.331910823188e-2 3.647498262065e-2 4.360907165851e-2 5.553126660582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917359522991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901634615751e-1 5.723444738771e-1 4.807218262642e-1 6.839563027078e-1 4.566534640547e-1 3.601046005347e-1 1.655773713424e-1 5.023229318495e-1 4.679490617270e-2 3.260896341021e-2 2.025910414335e-2 5.004995730099e-2 5.580215975810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034620630255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.417002268815e-1 5.357436779153e-1 5.170384719462e-1 7.382036323597e-1 4.556564300290e-1 4.641595801905e-1 2.272205104338e-1 4.842362302129e-1 4.801869991883e-2 3.303572958310e-2 1.011450442606e-2 3.654998095353e-2 4.294295540447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940132890347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.285046257021e-1 5.411898673039e-1 4.441727735916e-1 6.414585682656e-1 4.829059284859e-1 5.030569648193e-1 1.568965190079e-1 4.178590416901e-1 6.650559847209e-2 3.890282200000e-2 2.217920370367e-2 4.428443219745e-2 5.221654510784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972977343120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805183263860e-1 5.452558675441e-1 4.068414744608e-1 7.474643130046e-1 5.412206013995e-1 5.226213893631e-1 1.662572606303e-1 3.770468669090e-1 5.447453824329e-2 5.220451873070e-2 1.365119041320e-2 1.934825332666e-2 4.607274270879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021774039054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.217080853284e-1 5.300696869369e-1 4.403929235291e-1 7.128659788052e-1 4.207469044025e-1 5.095815414111e-1 2.636972114099e-1 5.455526567047e-1 4.318505100824e-2 3.631670863059e-2 3.410827750187e-3 4.432467800591e-2 4.992178513067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032846966135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932710479005e-1 5.501613370420e-1 4.195015861289e-1 6.601771669931e-1 4.232426800163e-1 5.604111726313e-1 2.788659517386e-1 5.544024953563e-1 5.148454774814e-2 4.405486424520e-2 3.632824701041e-3 4.552674883088e-2 4.811454280249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946070359477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914613545347e-1 5.541874672074e-1 4.091350242161e-1 7.186272239986e-1 5.509584988690e-1 5.103794021976e-1 1.662267612747e-1 3.534960371173e-1 5.536623300331e-2 5.607717609197e-2 1.673313630935e-2 1.903373542219e-2 4.438830923505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967939737569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.484104381530e-1 5.322316428486e-1 4.606355278427e-1 6.830767200413e-1 4.974594994816e-1 4.698686330001e-1 1.576305556306e-1 3.883631485957e-1 6.468612947519e-2 3.771426250041e-2 3.237362393649e-2 4.500305618790e-2 5.048649987568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959690388389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.183952155872e-1 5.222973635422e-1 4.795493106409e-1 7.982014532983e-1 4.439159875245e-1 3.812844600902e-1 1.555644121447e-1 4.922440697217e-1 4.384997877741e-2 2.473630607300e-2 9.910809653859e-3 3.638248537354e-2 5.335853596151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962788619617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038594233825e-1 5.275979811921e-1 4.494762278036e-1 7.101395855248e-1 4.403659925164e-1 5.030596672164e-1 1.546289087401e-1 4.904867803144e-1 4.851166891558e-2 4.179730377952e-2 6.646267550918e-3 3.683972115670e-2 4.937909152411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954154319624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.532541079990e-1 5.303336806305e-1 4.591679254259e-1 6.880722589680e-1 4.885041789487e-1 4.704447302555e-1 1.464469646519e-1 3.946650418246e-1 6.482739025780e-2 3.597882334116e-2 2.774856560453e-2 4.413330012941e-2 5.057735158686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936451370344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.199933607980e-1 5.415098092623e-1 4.312270245502e-1 6.619508797150e-1 4.836022236311e-1 5.229595800485e-1 1.482287051070e-1 4.126047397874e-1 6.463269048582e-2 3.848420537155e-2 1.470939858282e-2 4.359768864127e-2 5.295106436358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999245957405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696097206701e-1 5.273283457495e-1 4.276182360064e-1 7.830530250194e-1 4.080080902250e-1 4.783879831310e-1 1.951950028233e-1 5.373391830277e-1 4.808425334635e-2 2.914642814194e-2 4.687318303807e-3 3.878468495718e-2 5.200368600310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007795506533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176866313730e-1 5.427748663520e-1 4.686506838706e-1 6.873770988864e-1 4.139864163740e-1 5.161035256677e-1 2.386217404871e-1 5.415722188186e-1 4.869548077207e-2 3.615163305322e-2 5.047321162104e-3 4.545497861163e-2 4.567291110503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935601646898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.183712554354e-1 5.422995079155e-1 4.668933209448e-1 6.498158100895e-1 4.591444824176e-1 4.882696951169e-1 1.500877217111e-1 4.451565390835e-1 6.238368905119e-2 3.635583983531e-2 1.494337277043e-2 4.733741088254e-2 5.454300164472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945325417044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734780089784e-1 5.626081085724e-1 4.114658966804e-1 7.085838147673e-1 5.335600799991e-1 5.154572543229e-1 1.694467228485e-1 3.786239464676e-1 5.353767067498e-2 5.487105394018e-2 1.605625788723e-2 2.102646810104e-2 4.661013380380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033137501273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.156876647450e-1 5.373663679721e-1 4.547555065844e-1 7.223850730222e-1 4.236984234242e-1 4.918198719643e-1 2.598377169875e-1 5.511183273949e-1 4.382617964347e-2 3.327692102187e-2 4.625188714881e-3 4.439534042600e-2 5.034491937224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011870694990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.111525619895e-1 5.438489275808e-1 4.415887054625e-1 6.941200618137e-1 4.098141392234e-1 5.352423174402e-1 2.592825011261e-1 5.304889562821e-1 5.538103805660e-2 4.465172127853e-2 4.507648198969e-3 3.689996108406e-2 4.489215545312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963539010328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797611503313e-1 5.426172342831e-1 3.908812394363e-1 7.267091541712e-1 4.889143697320e-1 5.345395962183e-1 1.723864610074e-1 4.496198815458e-1 5.212210378148e-2 4.098730829335e-2 8.979209440751e-3 2.708947009395e-2 4.893183199349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999813550083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.236940036267e-1 5.326825667796e-1 4.818086144924e-1 7.197886793990e-1 4.709498918683e-1 3.873170877611e-1 1.753456750514e-1 4.580960541058e-1 5.938422847969e-2 4.364976334176e-2 3.930173650684e-2 4.741628201489e-2 6.037896665579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917942442763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.314417426405e-1 5.548882299264e-1 4.995360505661e-1 7.350903444761e-1 4.635380443724e-1 2.942643428500e-1 1.502097730853e-1 4.916994994256e-1 4.443772684703e-2 2.948499343767e-2 2.105906729949e-2 4.662326042440e-2 5.566936741218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949459794293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739755020343e-1 5.506841577023e-1 4.612180079584e-1 6.916620485421e-1 4.257999831140e-1 4.964061470463e-1 1.703715103617e-1 4.898786738577e-1 5.284895459167e-2 4.575422545508e-2 8.776275621443e-3 3.384094268114e-2 4.824336532687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964046277082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649573211107e-1 5.485200270711e-1 4.419128325240e-1 6.915720339659e-1 4.425546501071e-1 4.942493689787e-1 1.717485503100e-1 5.155328982837e-1 5.317317409982e-2 4.051483834443e-2 1.025215871399e-2 3.741161809585e-2 5.164680547645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986410290205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090242310290e-1 5.161247929559e-1 4.271408316134e-1 7.561032782283e-1 4.426382506238e-1 5.046010695803e-1 1.592006654386e-1 4.776687952470e-1 5.540118490589e-2 3.637050126730e-2 8.208585843552e-3 4.166242117869e-2 5.226568229346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980192661743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032569215314e-1 5.192457190026e-1 4.502059080320e-1 7.643823947468e-1 4.171691747740e-1 4.750817056376e-1 1.660363425320e-1 5.113389644720e-1 5.143450818820e-2 3.459709441694e-2 4.190621073953e-3 3.656180706140e-2 4.669150027466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006362008218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.404557049816e-1 5.319977355853e-1 4.750274376362e-1 7.278069982858e-1 4.181348882399e-1 4.968494251321e-1 2.166970326743e-1 5.281361178794e-1 4.738755732453e-2 3.190633124274e-2 4.944690013062e-3 4.059939518447e-2 4.641869403821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986010976375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035540079799e-1 5.127790019573e-1 4.232071314573e-1 7.625989334148e-1 4.526861724534e-1 5.002794731552e-1 1.576249618457e-1 4.984315263971e-1 4.954459386375e-2 3.643972608250e-2 5.133627422110e-3 3.555437855509e-2 4.817744179108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977308948181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046636245710e-1 5.126102719548e-1 4.177629875988e-1 7.632670739465e-1 4.573582739357e-1 5.160971164625e-1 1.677106717836e-1 4.692914497808e-1 4.598197392774e-2 3.870348858328e-2 4.821686542182e-3 3.076265010694e-2 4.827767898678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016237200979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.106404961912e-1 5.427562656946e-1 4.122214370383e-1 6.913359248594e-1 4.204993592434e-1 5.376023645452e-1 2.485746137837e-1 5.701723792834e-1 4.696582826643e-2 3.786426009602e-2 1.764823898153e-3 4.338802688786e-2 5.245142119149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001391408750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.083526515105e-1 5.470207392235e-1 4.080545452238e-1 6.785113157440e-1 4.074963817748e-1 5.647001909045e-1 2.476360020966e-1 5.542713210997e-1 5.169696564942e-2 4.376821606404e-2 1.990616265002e-3 4.004926167362e-2 4.784320152073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018404877475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641796326674e-1 5.241130700434e-1 5.141697472449e-1 7.450704333109e-1 4.445494437252e-1 4.444088380950e-1 2.055913328891e-1 5.111862443494e-1 4.397821495640e-2 2.575475069597e-2 7.910693143631e-3 3.883594596544e-2 4.865653038800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993398637289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.206254632914e-1 5.429675090430e-1 4.306283215896e-1 6.813351108339e-1 4.034099261987e-1 5.251030343837e-1 2.463906641648e-1 5.625141259160e-1 4.547951534359e-2 3.547919866664e-2 3.453291553266e-3 4.419651350322e-2 5.181596280135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028224894744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.477448182766e-1 5.345650767392e-1 4.245032562831e-1 7.437880303346e-1 4.634609721703e-1 5.256567861865e-1 2.045171328436e-1 5.036969997948e-1 4.888314294674e-2 4.030526203028e-2 6.616673969044e-3 3.370543545613e-2 5.078130771318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.895589271740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592335986609e-1 5.726064166517e-1 4.266123905261e-1 6.352891092682e-1 4.583798804057e-1 5.069869697631e-1 1.868948852556e-1 4.564335402660e-1 4.752099836395e-2 4.003551643022e-2 2.760851676995e-2 3.041304864771e-2 4.757440073098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958477109385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.571609502455e-1 5.459820173351e-1 4.305287305142e-1 6.686213481207e-1 4.021848798707e-1 5.249833742546e-1 2.019577032151e-1 5.351040375674e-1 5.138037586381e-2 4.636066260298e-2 1.030525749920e-2 3.669557320040e-2 4.721219909551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984238011925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630922463366e-1 5.507830618123e-1 4.623560015101e-1 7.213426065391e-1 4.421539951137e-1 4.765042338213e-1 1.727825532335e-1 5.131234455736e-1 4.740377795542e-2 3.339424036841e-2 1.105351427273e-2 3.932347364736e-2 5.092486174030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924401314463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.254088165141e-1 5.421715192695e-1 4.573405336529e-1 6.669932896108e-1 4.882204878623e-1 4.852756072115e-1 1.394053800492e-1 4.389408368239e-1 4.898964671567e-2 3.534078534093e-2 2.078005595819e-2 3.111066816122e-2 4.442368729234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995450523651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016380881969e-1 5.297775819538e-1 4.799869472335e-1 7.581411803156e-1 5.060189498393e-1 4.685504977559e-1 1.477617777139e-1 4.357130683524e-1 4.815893001743e-2 3.808637816939e-2 1.166558674377e-2 2.585676481765e-2 4.409477254136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986928685068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.106746098929e-1 5.467830032509e-1 4.154259695384e-1 6.801609802141e-1 4.129557298077e-1 5.462146651390e-1 2.480576835748e-1 5.457295516472e-1 4.810866026666e-2 4.229942729841e-2 4.050963212349e-3 3.879918239939e-2 4.766825882578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977843543848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013273605961e-1 5.154173644907e-1 4.403168178013e-1 7.601328990483e-1 4.464003630423e-1 4.882407547612e-1 1.722645267578e-1 4.872070861061e-1 4.595360241387e-2 3.125892158133e-2 8.730897494314e-3 3.414758796390e-2 4.644536179054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971605109441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.268044960598e-1 5.104192868349e-1 4.413357866474e-1 7.452279868205e-1 4.677560465465e-1 4.951119345018e-1 1.464132904655e-1 4.688511710442e-1 4.742804034416e-2 3.224862497659e-2 1.002105617475e-2 3.390493625273e-2 4.608245277249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978821192123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019016114001e-1 5.133869735062e-1 4.265623217762e-1 7.270642527549e-1 4.440013829822e-1 5.077014601699e-1 1.853459011456e-1 5.043677072341e-1 4.752339621917e-2 3.394936926140e-2 8.177316585777e-3 3.192911020819e-2 4.691038887950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002541643625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551975156699e-1 5.287099258978e-1 4.848812340231e-1 7.509391940092e-1 4.197879067192e-1 4.729616529339e-1 1.911825102229e-1 5.304979806551e-1 4.658904381270e-2 2.738979306752e-2 5.328271252686e-3 3.945600037793e-2 4.962061498349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008237778001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.262911819292e-1 5.381102884762e-1 4.204732051733e-1 7.231564400575e-1 4.039434900056e-1 5.323256904795e-1 2.333438590254e-1 5.564456131268e-1 4.659740440009e-2 3.353441933730e-2 2.119603954180e-3 4.096148118990e-2 5.093510084587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973721327284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659929460741e-1 5.282340529344e-1 4.016575930096e-1 6.946606127348e-1 4.235922214292e-1 5.395288252529e-1 2.092948984357e-1 5.326571312454e-1 4.738213227925e-2 3.975633702903e-2 6.013197955167e-3 3.578253218197e-2 4.916884672232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989640653645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926274888473e-1 5.167615220691e-1 4.348124136031e-1 7.412434517601e-1 4.328834849994e-1 4.991283282995e-1 1.808815160335e-1 5.188221198495e-1 4.645726560258e-2 3.370841015492e-2 8.240347563343e-3 3.492137594678e-2 4.915292891560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985562017764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453371827548e-1 5.440385683925e-1 4.325460496919e-1 7.021275056361e-1 4.105119422147e-1 5.291177544882e-1 2.097452337549e-1 5.288988303093e-1 5.033801035968e-2 4.198361199657e-2 1.002199428843e-2 3.313665746016e-2 4.775867641710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973628456513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728402665781e-1 5.349930602558e-1 4.326493892993e-1 6.970934533695e-1 4.133683158872e-1 5.146349302247e-1 1.948073198512e-1 5.323082264991e-1 4.812786705888e-2 3.436685593246e-2 9.544283617425e-3 3.920697392258e-2 4.968751401666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975738985336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972548574550e-1 5.200077738886e-1 4.282870237818e-1 7.319342897817e-1 4.327278043852e-1 5.125669976639e-1 1.752487049642e-1 5.026249675602e-1 4.968880574007e-2 3.186117537802e-2 8.806469240165e-3 3.743746471007e-2 4.729265078680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966144907353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977838551683e-1 5.344402626070e-1 4.482108268265e-1 7.129795697079e-1 4.875752441915e-1 4.887136848853e-1 1.569244157278e-1 4.671728282037e-1 4.691355079144e-2 3.776878267477e-2 1.210551735336e-2 2.997837453103e-2 4.557799468478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996122939475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.200088948061e-1 5.420004693105e-1 4.232223976068e-1 6.787811710821e-1 4.182312140590e-1 5.494384577394e-1 2.490392578900e-1 5.326599092006e-1 5.160350449050e-2 4.450643993001e-2 4.396200330619e-3 3.614634883794e-2 4.608867419111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941290995077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659320173614e-1 5.565412698605e-1 4.332888122929e-1 6.932592155669e-1 4.407703861588e-1 4.923022475143e-1 1.705588774439e-1 5.103008631337e-1 4.588128177398e-2 3.521360087728e-2 1.349592393957e-2 3.452300971128e-2 4.922348944246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950600978410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982821547341e-1 5.433789113611e-1 4.469920798342e-1 7.101677403222e-1 4.562907648792e-1 4.896208495786e-1 1.489926120444e-1 4.779221674554e-1 4.754728750797e-2 3.288441388764e-2 1.772643143682e-2 3.438633308182e-2 4.640923228633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985301352296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067152467853e-1 5.153213288976e-1 4.362077250302e-1 7.404863520161e-1 4.573553022143e-1 4.958958595281e-1 1.763953444244e-1 4.862776378980e-1 4.609840932849e-2 3.481527803021e-2 1.115266926392e-2 3.035663975052e-2 4.822355912921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038708355961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628825962831e-1 5.277019982166e-1 5.368860536155e-1 7.481763678212e-1 4.604686262238e-1 4.355646227212e-1 2.006119386122e-1 4.969295511140e-1 4.661161588272e-2 2.770930361721e-2 9.475903914717e-3 3.777962444329e-2 4.791015349587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998212658974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.303806114193e-1 5.364337409039e-1 4.141030807062e-1 7.240623914724e-1 4.081298498683e-1 5.322412048036e-1 2.308383521570e-1 5.483643087183e-1 4.615143555373e-2 3.527503251899e-2 2.545973631136e-3 4.030808130819e-2 4.937859591297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982458626365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.602299440799e-1 5.287519365276e-1 4.026393027444e-1 6.994629767299e-1 4.241373112894e-1 5.419099585535e-1 2.099721506697e-1 5.340098497056e-1 4.829844290142e-2 4.174889784040e-2 5.325522786081e-3 3.718816920083e-2 4.878416333625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985284835205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001961542006e-1 5.126760740309e-1 4.416959595621e-1 7.296303397018e-1 4.432548511659e-1 5.026976317859e-1 1.920435243005e-1 4.954047568492e-1 4.748603604650e-2 3.377778494115e-2 8.318186472890e-3 3.229980139593e-2 4.580373475173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969430947163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627278811570e-1 5.472793785779e-1 4.414642017466e-1 7.026639903414e-1 4.218212114002e-1 5.139041460535e-1 1.848243840767e-1 5.129681721210e-1 4.980159321281e-2 4.130992398298e-2 1.156646655666e-2 3.227782962181e-2 4.682176831453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937425438424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542871806829e-1 5.632884570964e-1 4.264743482215e-1 6.716406331741e-1 4.334805375286e-1 5.080227605687e-1 1.846752173939e-1 5.100516756649e-1 4.770940596763e-2 3.365672701695e-2 1.437775367891e-2 4.095101960633e-2 4.880972182312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973193917976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004954337667e-1 5.299327935785e-1 4.476262910869e-1 7.448922524896e-1 4.659675689036e-1 4.846755532328e-1 1.438417291783e-1 4.821166987058e-1 4.743679199558e-2 3.191722142711e-2 1.134467176392e-2 3.577319669049e-2 4.717371515694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968536848822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190520301053e-1 5.198035487774e-1 4.647791701209e-1 7.267717541002e-1 4.747905406180e-1 4.741178289009e-1 1.531365630973e-1 4.694419580069e-1 4.584075199894e-2 3.538017489632e-2 1.115805335304e-2 2.883234584545e-2 4.543212900099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005546854351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.172301088525e-1 5.423444280901e-1 4.177893515676e-1 6.945836217005e-1 4.197032849302e-1 5.473475836065e-1 2.492818371296e-1 5.419166335121e-1 4.892608488625e-2 3.937336433099e-2 4.112206044401e-3 3.522279909277e-2 4.771555060733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962134470165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995084045585e-1 5.246861920124e-1 4.417948549555e-1 7.294620790416e-1 4.437565961792e-1 4.841965917622e-1 1.670126246913e-1 5.003954089619e-1 4.518497025500e-2 3.075114934595e-2 1.009082018254e-2 3.721584479829e-2 4.807893342066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978894861855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.343363149594e-1 5.061343962171e-1 4.595194884145e-1 7.623363818641e-1 4.629076072836e-1 4.746976998556e-1 1.379018893830e-1 4.762760456260e-1 4.581273983753e-2 2.852943256301e-2 8.817261177811e-3 3.486757525604e-2 4.675802941760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973749812316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760274068356e-1 5.244093256568e-1 4.177680785589e-1 7.023467338847e-1 4.343595141101e-1 5.239418797364e-1 2.035162124732e-1 5.172883281144e-1 4.609832739142e-2 3.503601192211e-2 7.050494029497e-3 3.528815419175e-2 5.061934541142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960955897592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620850176147e-1 5.688072070505e-1 4.629007181092e-1 6.955955198722e-1 4.672994306541e-1 4.731155857927e-1 1.627777552577e-1 4.890328775524e-1 4.510001007497e-2 3.500569175713e-2 1.852259163457e-2 3.224422421095e-2 4.846926801047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000933484003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673372452517e-1 5.292472485224e-1 4.529611675342e-1 7.367815640777e-1 4.407437264462e-1 5.035505709191e-1 1.899205053857e-1 5.056322982127e-1 4.938208146185e-2 3.518999552018e-2 8.518974879604e-3 3.414305613955e-2 4.752504965157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962836183754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.422465763479e-1 5.357231600655e-1 4.193516940616e-1 6.999319164521e-1 3.880327601048e-1 5.264917136196e-1 2.212240714538e-1 5.584341468016e-1 4.518035723982e-2 3.188819752574e-2 5.407580444102e-3 4.006527378078e-2 4.885873585708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001972702028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.259579682126e-1 5.387376517862e-1 4.218510490132e-1 7.236459566654e-1 3.883167401935e-1 5.323642210626e-1 2.312401935593e-1 5.642493510698e-1 4.552353316196e-2 3.541174973305e-2 1.741261205234e-3 4.133012771941e-2 5.160289864555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998096035268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829672962705e-1 5.183954813912e-1 4.892103316117e-1 7.355549808997e-1 4.443878069653e-1 4.650001168070e-1 1.949337411276e-1 5.063385805822e-1 4.356935266103e-2 2.917030198674e-2 6.204329240804e-3 3.448872418838e-2 4.787499153574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985132624435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778091394537e-1 5.184426274527e-1 4.531621787281e-1 7.122150482303e-1 4.267509101443e-1 5.191340221175e-1 2.034704606418e-1 5.033083424308e-1 5.018165505525e-2 3.823695847368e-2 5.385948317488e-3 3.370528909594e-2 4.333004429367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010261219352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.254795494657e-1 5.393255145744e-1 4.357829114873e-1 7.102730308216e-1 3.935033816033e-1 5.461122484064e-1 2.243450030452e-1 5.548215487292e-1 5.145837501525e-2 3.930710255720e-2 1.435597709360e-3 4.113954335794e-2 4.727741257902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009061792150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604640585028e-1 5.225840851169e-1 4.654686743406e-1 7.526440479488e-1 4.081701765604e-1 4.823669775090e-1 2.072245883804e-1 5.413423236032e-1 4.522486506348e-2 2.731897158207e-2 4.694057669775e-3 3.995425313933e-2 5.160471273383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991098517055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834893600393e-1 5.278699267893e-1 4.685404467870e-1 7.395889746592e-1 4.540343278112e-1 4.769354200564e-1 1.774984753710e-1 4.932647977376e-1 4.644957051197e-2 3.248721886959e-2 9.899909250997e-3 3.418934192452e-2 4.685074724701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988084918916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.393389313284e-1 5.366338531342e-1 4.220607207496e-1 6.877979936851e-1 4.270023668121e-1 5.447534972474e-1 2.287879286914e-1 5.266405775097e-1 5.083382267120e-2 3.884380057063e-2 5.141717054845e-3 3.358216211664e-2 4.666754734501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984436367105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.295094872187e-1 5.389654849729e-1 4.026809661138e-1 7.061818019786e-1 3.947552304768e-1 5.571366681984e-1 2.232115560011e-1 5.515564379894e-1 5.001078595700e-2 3.929661156680e-2 1.550765977165e-3 4.079274948944e-2 4.878782116430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037363268361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.132717750767e-1 5.418097705855e-1 4.206770289413e-1 6.894381060846e-1 3.981851545150e-1 5.643266920747e-1 2.565487930681e-1 5.680290583673e-1 5.177048188690e-2 4.137352590870e-2 1.591729250552e-3 3.947395957553e-2 5.086719302636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941786865426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811625533762e-1 5.563352354625e-1 4.588204490696e-1 6.878168877471e-1 4.641315524379e-1 4.878447204297e-1 1.607085819420e-1 4.699827156244e-1 4.663459526872e-2 3.309356982064e-2 1.761559695214e-2 3.302628468416e-2 4.461412261134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968409117669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872827923946e-1 5.528088498024e-1 5.026319054619e-1 7.211980395956e-1 4.579145845542e-1 4.459987343209e-1 1.454688894608e-1 4.819793856326e-1 4.591467632747e-2 3.114796756237e-2 1.680435301317e-2 3.276542740428e-2 4.649351213851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966936977869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822918278572e-1 5.195141944800e-1 4.618363563975e-1 7.208549242167e-1 4.184845633899e-1 4.686796163248e-1 1.924471775802e-1 5.362528940722e-1 4.135041014055e-2 2.846385711861e-2 6.307935798138e-3 4.109940103838e-2 4.935381945424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013054001916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203556453137e-1 5.388535379468e-1 4.297015035243e-1 7.227779532127e-1 3.965541438316e-1 5.377918227470e-1 2.327772808001e-1 5.581827869839e-1 4.709426380657e-2 3.657294391065e-2 1.445985900748e-3 4.033107618576e-2 5.061505775248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992190675667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702881588719e-1 5.221338105238e-1 4.785083625208e-1 7.360814470985e-1 4.323367909828e-1 4.658801662691e-1 1.973086850571e-1 5.262631731865e-1 4.304255834091e-2 2.723366972978e-2 4.746568669933e-3 3.773690640408e-2 5.063037801197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990431140901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655750434409e-1 5.245851906055e-1 4.463359721015e-1 7.183310358212e-1 4.389594514816e-1 5.197154851613e-1 2.053919460854e-1 5.022791444716e-1 5.065158701627e-2 3.615659830806e-2 4.525447371196e-3 3.291490351368e-2 4.500933552329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001336905153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.269446292744e-1 5.395781246695e-1 4.343898476124e-1 7.118187768125e-1 4.006549929061e-1 5.391528041311e-1 2.214406943527e-1 5.499030512232e-1 4.920453684450e-2 3.767349949536e-2 1.458708286505e-3 4.138754931058e-2 4.772969023455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009905995955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627468893937e-1 5.219694233505e-1 4.709628053948e-1 7.505631269728e-1 4.077670914122e-1 4.811370118675e-1 2.062570279552e-1 5.397881650171e-1 4.565191529854e-2 2.718094557165e-2 4.481571682221e-3 3.920969388767e-2 5.219032815134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940678422532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660120254916e-1 5.691002135093e-1 4.632643065599e-1 6.838594012559e-1 4.713850166298e-1 4.874692067828e-1 1.561488183635e-1 4.654416270922e-1 4.687565152474e-2 3.431160119624e-2 1.906717440448e-2 3.353359090192e-2 4.420978881942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988117345382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720864969396e-1 5.221883560748e-1 4.480045043402e-1 7.186779127207e-1 4.319355860028e-1 5.182786523351e-1 2.008753703080e-1 5.059039107978e-1 5.000818420571e-2 3.645128849045e-2 5.138818685176e-3 3.370905750810e-2 4.485920697326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990860328544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.321429991256e-1 5.390988865651e-1 4.114659866606e-1 7.089642137697e-1 3.979734420237e-1 5.480916506176e-1 2.183060178716e-1 5.549798927014e-1 5.012901439150e-2 3.758725888921e-2 1.410481161627e-3 4.082538774179e-2 4.988509702436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006477306982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.304129403877e-1 5.376963331949e-1 4.258068364258e-1 7.095420855059e-1 3.999093942704e-1 5.492576786773e-1 2.281053270366e-1 5.494817987781e-1 5.030380285361e-2 4.012249569837e-2 1.715626755976e-3 3.647331192898e-2 4.764967546797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992080211342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850711856567e-1 5.217789336402e-1 4.521185346181e-1 7.403121763705e-1 4.534060660693e-1 4.885081124206e-1 1.845494113466e-1 4.965021214347e-1 4.677365545329e-2 3.490783527752e-2 8.206068752926e-3 3.351957899473e-2 4.642653130653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967814425767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744123263167e-1 5.517166463050e-1 4.717356552545e-1 7.174328083815e-1 4.530494067098e-1 4.775245823069e-1 1.619159775603e-1 4.840535589723e-1 4.758150144098e-2 3.408334722729e-2 1.519916175940e-2 3.270053660165e-2 4.640891693049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981338654400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673737701526e-1 5.259272125329e-1 4.446436537718e-1 7.098316261491e-1 4.181401527998e-1 5.024744417918e-1 2.045819203704e-1 5.382899328464e-1 4.505180280879e-2 3.181939919767e-2 6.232048036980e-3 3.850688373283e-2 4.846581020857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006043647604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.214252873842e-1 5.413732768174e-1 4.091749381960e-1 7.194897605815e-1 4.056922999448e-1 5.478036870007e-1 2.308862626029e-1 5.539273707345e-1 4.848601339970e-2 3.659257856931e-2 1.907376260437e-3 3.933451485249e-2 4.995028126017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003543945573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644857776944e-1 5.244934185998e-1 4.747269812083e-1 7.512237380628e-1 4.461389348121e-1 4.713668692964e-1 1.965426706878e-1 5.138473659249e-1 4.391504975338e-2 2.759212332926e-2 4.991306372321e-3 3.485995327221e-2 4.935975655936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990199435762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.393019883166e-1 5.373819534445e-1 4.289794828942e-1 6.856917042835e-1 4.172508233550e-1 5.441890376861e-1 2.258203440394e-1 5.352980661985e-1 5.135953372315e-2 3.892099581911e-2 4.284650176621e-3 3.485210133846e-2 4.686875448699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994548364607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.299958641730e-1 5.379426505863e-1 4.364850133337e-1 7.209706105234e-1 3.915986651077e-1 5.407893093526e-1 2.212850753407e-1 5.408496328061e-1 5.032210675026e-2 3.774812569474e-2 2.008300130277e-3 3.862481814125e-2 4.592819266691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992141253035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932289232736e-1 5.111384337746e-1 4.819856929835e-1 7.755433158508e-1 4.221108863804e-1 4.194182930782e-1 1.828871799910e-1 5.371783858351e-1 4.184478288408e-2 2.621356326321e-2 4.532862773658e-3 4.106914262272e-2 5.498979032373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987946122511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871434195486e-1 5.176037030891e-1 4.233694793977e-1 7.294555282427e-1 4.311830575650e-1 5.132941039871e-1 1.944766600221e-1 5.226182053934e-1 4.612619444159e-2 3.452941127464e-2 5.858456068069e-3 3.348317088389e-2 4.880473259750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985674311551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.346705559212e-1 5.384193991844e-1 4.192430389373e-1 6.960990201449e-1 3.916740416249e-1 5.530858662243e-1 2.187691903395e-1 5.554459594387e-1 5.138448859731e-2 3.806761615285e-2 2.155102288947e-3 3.857974627746e-2 4.808028641955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984168183746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.292657951818e-1 5.397908454969e-1 3.833262035645e-1 7.064479170981e-1 3.965130962306e-1 5.704495270123e-1 2.251558415079e-1 5.514445098130e-1 5.142023113491e-2 3.888943277494e-2 1.806804735778e-3 3.898471847998e-2 5.067326071522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059048930468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.185019739289e-1 5.376936053506e-1 4.338991719764e-1 6.617337497181e-1 4.009577460440e-1 5.736668629733e-1 2.744197434945e-1 5.665640634276e-1 5.556170912462e-2 4.414747803203e-2 1.811289075596e-3 3.977901973077e-2 5.031251759158e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.261161967275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.927277964276e0 2.248387770809e-3 1.693502518139e0 1.208948235298e0 1.763163515702e0 -1.334492469964e-1 -6.696453600734e-2 -1.461628481881e-1 1.010662072899e-3 3.707514478817e-3 4.724727566776e-3 2.432319163590e-3 7.227539975923e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.265365356863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.979863423078e0 -2.865624602433e-2 1.698164415848e0 1.336581769489e0 1.634629209739e0 -1.433766467232e-1 -8.401687935267e-2 -1.367855822281e-1 7.588089399483e-4 2.346723375272e-3 2.120594174216e-3 2.835366055222e-3 9.004004940356e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.298629554858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.971504068276e0 -2.278856169226e-2 1.651743901390e0 1.371900990735e0 1.680083554818e0 -1.371067379117e-1 -8.743599093870e-2 -1.387693310370e-1 8.475714172732e-4 2.681837693639e-3 2.335284995451e-3 2.790700368975e-3 8.422667436089e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.220585804857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.893209633605e0 3.204435653647e-2 1.579951643615e0 1.458118269028e0 1.566827185705e0 -1.130300139436e-1 -1.008453364662e-1 -1.098070023517e-1 1.170935491934e-3 4.494239285408e-3 2.070884325472e-3 5.027207254857e-3 1.353802770814e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.253264804607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.918891105796e0 1.379235113401e-2 1.614841608026e0 1.479341425061e0 1.568662900703e0 -1.278184080096e-1 -1.068060928978e-1 -1.204670392751e-1 1.055414543024e-3 4.273060174392e-3 1.943514600621e-3 4.462223451929e-3 1.092741300002e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.245910762949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.928240716493e0 9.141775710717e-3 1.535375986605e0 1.517870785107e0 1.602676855393e0 -1.206205457499e-1 -1.109964176309e-1 -1.277953796334e-1 1.131374727659e-3 4.332935227683e-3 1.262018941617e-3 4.138508152314e-3 1.152149604184e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.134090873164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.538825730450e0 2.303954757287e-1 1.311595118862e0 1.569046979802e0 1.521066361672e0 1.837055607879e-2 -9.264575736472e-2 -1.392978503293e-2 9.267228277085e-3 1.369097436796e-2 7.867372862328e-3 1.231509806762e-2 8.225519393387e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.109174997673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.514846784452e0 2.438652684321e-1 1.518421477720e0 1.649230513976e0 1.189059075728e0 -2.351791032505e-2 -1.058799790811e-1 6.704595028819e-2 1.058442328214e-2 1.356502229125e-2 8.181671537498e-3 1.455723653132e-2 9.215462839825e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.115103427458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.483993481935e0 2.552983459061e-1 1.316677270897e0 1.556616930552e0 1.489031366791e0 4.550110234838e-2 -8.747013728876e-2 -2.184077756735e-3 1.136371485694e-2 1.369456871456e-2 9.436428563484e-3 1.307036144650e-2 1.007407049285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.100482097113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.526330321656e0 2.385269819654e-1 1.438522930235e0 1.799677159381e0 1.106578074333e0 -5.237370508328e-3 -1.425398167068e-1 8.104639472792e-2 1.111704114043e-2 1.455087459949e-2 7.592973956672e-3 1.460458174286e-2 9.711950591107e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.104905866225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.531808324965e0 2.362481797767e-1 1.439287432718e0 1.749904761842e0 1.158226822316e0 -8.793410165298e-3 -1.290738825139e-1 7.037365173157e-2 1.143030217702e-2 1.379417243306e-2 7.809337692735e-3 1.422028789619e-2 9.669885355355e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.209302386133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.646321640384e0 1.678287398751e-1 1.629775961464e0 1.402264961103e0 1.484970332217e0 -5.133132984274e-2 -9.151382679978e-2 -2.075325932637e-2 6.466142986956e-3 1.003307106225e-2 7.701191937294e-3 1.118997631957e-2 6.348784753182e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999880139190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.259524016179e0 3.688144556212e-1 1.527787824097e0 1.316280251693e0 1.215772063861e0 5.481832741201e-2 2.415486890729e-2 1.729518330573e-1 8.834262843231e-3 1.000617349568e-2 1.743025759413e-2 1.247623469943e-2 1.102956973090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.109998248368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.462396481179e0 2.656765358509e-1 1.590581024116e0 1.344279587071e0 1.380230400758e0 -9.161310896290e-3 -3.499676361785e-2 5.971387991056e-2 6.865856003025e-3 9.804853182981e-3 1.224200513139e-2 1.252858155852e-2 9.837118120937e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.157614738981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.605856638846e0 1.927826016397e-1 1.487844188249e0 1.759354244667e0 1.243074955122e0 -4.030228741845e-2 -1.583656764471e-1 1.862065252212e-2 7.734884288167e-3 1.247652982243e-2 5.866352364283e-3 1.431476667515e-2 8.356888651230e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.200981394877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.665631642852e0 1.596979665803e-1 1.492607618927e0 1.741758748618e0 1.340707148713e0 -4.611552079881e-2 -1.635041978472e-1 -3.141680675107e-2 6.744685600334e-3 1.195893928683e-2 4.857237962268e-3 1.204055743553e-2 6.013374298710e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.180462252736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.654996240742e0 1.663066341760e-1 1.427447690818e0 1.872161492771e0 1.248431097861e0 -3.520402063784e-2 -1.894892332910e-1 -9.396815458329e-3 8.462015625225e-3 1.231732546171e-2 4.541985173978e-3 1.275575543906e-2 7.132084055749e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.184159546073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.610298965109e0 1.857209541376e-1 1.573834518389e0 1.435383054643e0 1.457708920603e0 -4.079986678265e-2 -9.186593243209e-2 7.924493462925e-3 7.928969180870e-3 1.109794421845e-2 8.301527683142e-3 1.095935103602e-2 7.666646824091e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.106645519479e-2" y3="-1.830311851713e-1" z3="-7.088201446868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.138253272369e0" y3="5.772269834026e-1" z3="-7.772882790752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.898194077299e-1" y3="2.033166353633e0" z3="1.250141752887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.129908406497e-1" y3="2.954329692486e0" z3="2.044502652007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.572430194458e0" y3="-1.778839648454e-1" z3="2.675838335649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.142578106508e0" y3="6.187875235507e-1" z3="3.093545087906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.403457699852e0" y3="2.125912198974e0" z3="2.343775481327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514588794320e0" y3="2.936791316524e0" z3="2.007638841090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939445895019e0" y3="-1.377380870053e-1" z3="-2.530813329339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.799310757248e0" y3="5.963607859562e-1" z3="1.980984759802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689430347335e0" y3="2.091225315002e0" z3="8.675778039969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854009575140e0" y3="3.101378894391e0" z3="1.295609455866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.327262300483e0" y3="-1.432179558441e-1" z3="-5.515891859211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177237227870e0" y3="5.737276415120e-1" z3="-8.997398437503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.398128186497e0" y3="2.009549398087e0" z3="2.172196066609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.480075051843e0" y3="2.931670799191e0" z3="2.437251003812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.947896573273e0" y3="-1.738046792604e-1" z3="2.646108951830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.484506183373e0" y3="6.361682601963e-1" z3="2.866354365064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.698358887392e0" y3="2.131235435655e0" z3="1.937161447080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844830954515e0" y3="2.940532551477e0" z3="1.622152076671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234165653630e1" y3="-1.356958734582e-1" z3="-2.651842648158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117147466451e1" y3="5.759153750388e-1" z3="2.231679643000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101037037745e1" y3="2.086761283064e0" z3="9.436557040723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226669541281e1" y3="2.917136834611e0" z3="2.169661298089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471744014706e1" y3="-1.058901356107e-1" z3="-7.192490855883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352898444183e1" y3="5.570536684534e-1" z3="-8.049420143719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351269415789e1" y3="1.970297692337e0" z3="3.191309592008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466696270801e1" y3="2.957833973046e0" z3="1.945391393681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746660822279e1" y3="-1.246509573146e-1" z3="1.877432627585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576732715141e1" y3="8.256110171117e-1" z3="2.342448750542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595836491857e1" y3="2.240045192825e0" z3="2.155316309827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718894777305e1" y3="2.853566389633e0" z3="1.449125455520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966080557407e1" y3="-1.764879114178e-1" z3="-1.381125082466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861534782508e1" y3="6.391176540868e-1" z3="2.233417826104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839656592972e1" y3="2.093407143660e0" z3="8.046619633191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951965850796e1" y3="3.137096030077e0" z3="1.142106673020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720971332324e-2" y3="4.312324892294e0" z3="9.166750303043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215761168803e0" y3="4.976555774500e0" z3="7.909947101360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141898451328e0" y3="6.336796113657e0" z3="-2.004895722249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.892064351314e-2" y3="6.993377010220e0" z3="-6.054603043030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.385445114233e0" y3="4.319122170550e0" z3="-2.488104331130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224593017459e0" y3="4.987758715915e0" z3="-4.527191695017e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.178903475458e0" y3="6.296398733056e0" z3="-1.972713607531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.351865710771e0" y3="6.960562995571e0" z3="2.268609366851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.843477646182e0" y3="4.492705948843e0" z3="2.251106271728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.573559640725e0" y3="4.992564683801e0" z3="-6.454343390214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633079584268e0" y3="6.349653741868e0" z3="1.856799649681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.980641692906e0" y3="6.969893922080e0" z3="2.548186860519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395467510578e0" y3="4.309774851356e0" z3="1.245747545008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138041310734e0" y3="4.970713000134e0" z3="9.609504115329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197034839745e0" y3="6.344916658250e0" z3="-2.395400487290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408246919828e0" y3="6.999225039256e0" z3="-7.041116401904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.765657031173e0" y3="4.311903915413e0" z3="-2.338658460270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604890058164e0" y3="4.981395869959e0" z3="-1.007620099816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.559763485362e0" y3="6.296596056214e0" z3="-5.052994154719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.725928195055e0" y3="6.917833178466e0" z3="2.636246933908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223828990760e1" y3="4.354244305291e0" z3="1.863198443099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.098222132353e1" y3="4.948350624262e0" z3="-5.134863725572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106122190458e1" y3="6.314987665780e0" z3="1.749246060034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231700853201e1" y3="6.991262502987e0" z3="1.736485912391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477157843983e1" y3="4.383889443339e0" z3="1.935395162982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350830732173e1" y3="5.019807686854e0" z3="1.393374906175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353917804511e1" y3="6.378898919403e0" z3="-1.970277106658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477983375011e1" y3="6.947978426373e0" z3="-2.736959707945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716211306613e1" y3="4.286780478514e0" z3="-1.716517394443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599922963928e1" y3="5.012416531759e0" z3="-4.173359759308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596578026992e1" y3="6.326378419368e0" z3="-9.080731724812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.702099130831e1" y3="7.215585191499e0" z3="2.575905643838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956324350695e1" y3="4.590578219870e0" z3="2.378885227845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.829051323409e1" y3="5.080617878374e0" z3="-9.836914915754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861105687382e1" y3="6.386337063329e0" z3="2.019898767274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.981402218642e1" y3="7.079717008319e0" z3="2.517609090803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.815535920742e-2" y3="8.334970962343e0" z3="2.588750260183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.261501327122e0" y3="9.232737370848e0" z3="1.485165710210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.326462912269e0" y3="1.070673606053e1" z3="1.635917734794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.335397032221e-2" y3="1.144976263099e1" z3="2.089079098041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.555109652819e0" y3="8.430349163387e0" z3="7.902295026105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.064802748230e0" y3="9.209480163599e0" z3="1.727184177075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228079642129e0" y3="1.080511915682e1" z3="2.683650183892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485395148516e0" y3="1.140561671184e1" z3="-1.084361571771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.819768556824e0" y3="8.431471860505e0" z3="1.087051420980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689200778712e0" y3="9.368575271955e0" z3="2.585654178604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712976469021e0" y3="1.072516828335e1" z3="-5.682929259450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.883868389100e0" y3="1.144794640533e1" z3="-4.920991658412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431010884632e0" y3="8.345857552353e0" z3="2.809259243957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.243527825014e0" y3="9.311985035358e0" z3="1.628321076347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.059749834805e0" y3="1.082436218884e1" z3="2.653697253209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386816187339e0" y3="1.145094233105e1" z3="1.642236015646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.902809229986e0" y3="8.427086435681e0" z3="1.672633493146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.534117732833e0" y3="9.315856739757e0" z3="9.020653447395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624830422909e0" y3="1.074224842672e1" z3="1.488529911192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848426605744e0" y3="1.139683167610e1" z3="-1.451296606093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222259542386e1" y3="8.461955707705e0" z3="9.302525403214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111789683820e1" y3="9.372047201347e0" z3="2.693970818812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106543884431e1" y3="1.073907255501e1" z3="-7.570526632332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224629010959e1" y3="1.144479603807e1" z3="-8.533754958626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482921258100e1" y3="8.324014638639e0" z3="2.485792921671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.368047670163e1" y3="9.138851091965e0" z3="1.501888704426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348474312400e1" y3="1.087492412252e1" z3="2.708752616816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479556662881e1" y3="1.149904895198e1" z3="2.267723304519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717274365869e1" y3="8.629822212948e0" z3="2.569818877178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592870768598e1" y3="9.278519305748e0" z3="8.922831436863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601796479520e1" y3="1.071853319446e1" z3="1.211867697167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726840949738e1" y3="1.137871025516e1" z3="-3.305897219182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963705173964e1" y3="8.498834303241e0" z3="1.186462683446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844889679342e1" y3="9.294964488546e0" z3="1.492571513466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845856297033e1" y3="1.069174226983e1" z3="-2.930462640851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960568222219e1" y3="1.140824426066e1" z3="-2.959707443291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.043257911686e-2" y3="1.285632681836e1" z3="-5.698069804777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.297506046299e0" y3="1.347699234156e1" z3="-2.036671461060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.309409023595e0" y3="1.485461594918e1" z3="2.447699250241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.578135540573e-1" y3="1.564656068575e1" z3="1.051504318491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478545074268e0" y3="1.275238657359e1" z3="2.195596305905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235233339401e0" y3="1.343134463908e1" z3="2.630893291137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284629918685e0" y3="1.486845326345e1" z3="1.502485022124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473052223726e0" y3="1.567779765011e1" z3="3.188383717019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926948970650e0" y3="1.279018685519e1" z3="-2.886222844078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726796100470e0" y3="1.344773690590e1" z3="2.800079636984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714991446047e0" y3="1.487677722259e1" z3="3.158742954087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941860028615e0" y3="1.561528055241e1" z3="1.820840204012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.352201280190e0" y3="1.285385124041e1" z3="-3.584531101604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.099693734892e0" y3="1.347956604557e1" z3="-1.448527295520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123050907256e0" y3="1.487287114763e1" z3="1.333575226261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.344734300277e0" y3="1.554944662201e1" z3="2.791062673021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824602414679e0" y3="1.273735978438e1" z3="2.588554455110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612753230147e0" y3="1.345948339918e1" z3="1.981520767938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590779118664e0" y3="1.486953118641e1" z3="2.916898608638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792429650284e0" y3="1.565919597991e1" z3="2.720218293336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228801670118e1" y3="1.279445277931e1" z3="-3.213026695608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103000433972e1" y3="1.341744934618e1" z3="2.787595720393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100005050399e1" y3="1.485725695427e1" z3="2.803447990560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231932471942e1" y3="1.557583375740e1" z3="2.405780812784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473525722225e1" y3="1.286989464921e1" z3="-1.014073048909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347088980302e1" y3="1.348746339615e1" z3="-1.350999631871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351544654757e1" y3="1.487185955894e1" z3="1.552944194641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471445232876e1" y3="1.562349487183e1" z3="1.653302164710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724060820778e1" y3="1.275746461201e1" z3="2.371531711424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599772829192e1" y3="1.348799366882e1" z3="2.228237024561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596958282310e1" y3="1.492105565867e1" z3="3.240914854608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721324506051e1" y3="1.566263746222e1" z3="2.720218768716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966126050233e1" y3="1.275879700109e1" z3="-3.521009737743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847567497282e1" y3="1.345035286554e1" z3="2.706095621353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846136895065e1" y3="1.490934981285e1" z3="3.033079781340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968003987275e1" y3="1.564368497324e1" z3="1.396084436501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.877128765960e-2" y3="1.709276703305e1" z3="2.594908338846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.301907978905e0" y3="1.781154314534e1" z3="3.206574739856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251985481356e0" y3="1.916269096350e1" z3="1.775372689592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.323672375828e-2" y3="1.973367396186e1" z3="-9.950913385009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.437928092663e0" y3="1.709244047435e1" z3="-6.633527714161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166946017721e0" y3="1.775809774447e1" z3="-4.898148879128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202021316264e0" y3="1.911450818072e1" z3="-2.234112426653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471900658583e0" y3="1.972602054423e1" z3="-3.554876421535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852001924789e0" y3="1.705078145193e1" z3="3.171878801277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677220606407e0" y3="1.776165514290e1" z3="-1.649601626469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709647280256e0" y3="1.911448405361e1" z3="-2.267044163708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904217152407e0" y3="1.976824626713e1" z3="-1.638638830017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.343588860350e0" y3="1.700658732814e1" z3="2.472719500558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.090165142712e0" y3="1.774501115977e1" z3="3.259498064069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123907211821e0" y3="1.915962333560e1" z3="-3.981533436583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371268385306e0" y3="1.977231973276e1" z3="-2.720598862678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823492489844e0" y3="1.710306650380e1" z3="-6.153069410913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.571517630122e0" y3="1.775007966589e1" z3="-5.751081141816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.564378522878e0" y3="1.911704397781e1" z3="-2.776024495720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838282421843e0" y3="1.972629094129e1" z3="-2.841554589228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231744581573e1" y3="1.701859008818e1" z3="2.496547279179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108128919419e1" y3="1.774608798642e1" z3="-5.112442220005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107963779474e1" y3="1.911619583074e1" z3="-2.845413738966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228886093782e1" y3="1.978092188278e1" z3="-2.164375502919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479794733140e1" y3="1.705033815843e1" z3="2.899241203386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357283994033e1" y3="1.776537447444e1" z3="3.012586278391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351336608407e1" y3="1.914119989207e1" z3="-2.718832100476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473292158429e1" y3="1.980048158166e1" z3="-3.367129199089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722233906042e1" y3="1.709934606676e1" z3="-5.904346780114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598454873965e1" y3="1.775823459603e1" z3="-2.380455956771e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593039788813e1" y3="1.912102244877e1" z3="-2.250698985968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721670721875e1" y3="1.972132521287e1" z3="-5.708284046089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964643079960e1" y3="1.707318026563e1" z3="1.735715308743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673585021e1" y3="1.775455111270e1" z3="1.026140644760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843934579486e1" y3="1.909748241365e1" z3="-1.214932985769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964047503814e1" y3="1.973358174762e1" z3="-2.258359902268e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.078262375864e-1" y3="1.633868902205e1" z3="-1.780775469970e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.359166812574e0" y3="1.682791207179e1" z3="-1.785579031192e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.314344418574e1" y3="1.675994627109e1" z3="-1.791334739165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.276583519336e0" y3="1.433465418261e1" z3="-1.653967052386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.008439248347e1" y3="1.429277218468e1" z3="-1.683653959337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.708056081532e1" y3="1.416602597942e1" z3="-1.672715108946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.023410000640e-1" y3="9.887721237151e0" z3="-1.107421450249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.168838751779e0" y3="9.676822230614e0" z3="-1.103183207028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.427174743918e1" y3="9.918340246501e0" z3="-1.049746065745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.703150188771e0" y3="7.934015477016e0" z3="-1.108991414175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.088852683514e1" y3="8.008200744593e0" z3="-1.083952576663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.805392545520e1" y3="7.316744885077e0" z3="-1.162957268063e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.701924078407e0" y3="2.777788560791e0" z3="-9.404776614041e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.779824434703e0" y3="2.894787847935e0" z3="-1.062685442239e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.358626258373e1" y3="3.248410337457e0" z3="-1.149533631659e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.180969495248e0" y3="1.342720254592e0" z3="-1.192595553390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.625803632087e0" y3="1.317104537166e0" z3="-1.168995912171e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.679534616156e1" y3="8.780905645539e-1" z3="-1.101098732371e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0111,-.183,-.0709;-1.1383,.5772,-.0777;-.8898,2.0332,.125;.213,2.9543,.2045;2.5724,-.1779,.2676;1.1426,.6188,.3094;1.4035,2.1259,.2344;2.5146,2.9368,.2008;4.9394,-.1377,-.0253;3.7993,.5964,.1981;3.6894,2.0912,.0868;4.854,3.1014,.1296;7.3273,-.1432,-.0552;6.1772,.5737,-.09;6.3981,2.0095,.2172;7.4801,2.9317,.2437;9.9479,-.1738,.2646;8.4845,.6362,.2866;8.6984,2.1312,.1937;9.8448,2.9405,.1622;12.3417,-.1357,-.0265;11.1715,.5759,.2232;11.0104,2.0868,.0944;12.2667,2.9171,.217;14.7174,-.1059,-.0719;13.529,.5571,-.0805;13.5127,1.9703,.3191;14.667,2.9578,.1945;17.4666,-.1247,.1877;15.7673,.8256,.2342;15.9584,2.24,.2155;17.1889,2.8536,.1449;19.6608,-.1765,-.0138;18.6153,.6391,.2233;18.3966,2.0934,.0805;19.5197,3.1371,.1142;.0172,4.3123,.0917;-1.2158,4.9766,.0791;-1.1419,6.3368,-.02;.0289,6.9934,-.0605;2.3854,4.3191,-.0249;1.2246,4.9878,-.0045;1.1789,6.2964,-.0197;2.3519,6.9606,.2269;4.8435,4.4927,.2251;3.5736,4.9926,-.0645;3.6331,6.3497,.1857;4.9806,6.9699,.2548;7.3955,4.3098,.1246;6.138,4.9707,.0961;6.197,6.3449,-.024;7.4082,6.9992,-.0704;9.7657,4.3119,-.0234;8.6049,4.9814,-.0101;8.5598,6.2966,-.0505;9.7259,6.9178,.2636;12.2383,4.3542,.1863;10.9822,4.9484,-.0513;11.0612,6.315,.1749;12.317,6.9913,.1736;14.7716,4.3839,.1935;13.5083,5.0198,.1393;13.5392,6.3789,-.0197;14.7798,6.948,-.0274;17.1621,4.2868,-.0172;15.9992,5.0124,-.0417;15.9658,6.3264,-.0908;17.021,7.2156,.2576;19.5632,4.5906,.2379;18.2905,5.0806,-.0984;18.6111,6.3863,.202;19.814,7.0797,.2518;-.0782,8.335,.2589;-1.2615,9.2327,.1485;-1.3265,10.7067,.1636;-.0834,11.4498,.2089;2.5551,8.4303,.079;1.0648,9.2095,.1727;1.2281,10.8051,.2684;2.4854,11.4056,-.1084;4.8198,8.4315,.1087;3.6892,9.3686,.2586;3.713,10.7252,-.0568;4.8839,11.4479,-.0492;7.431,8.3459,.2809;6.2435,9.312,.1628;6.0597,10.8244,.2654;7.3868,11.4509,.1642;9.9028,8.4271,.1673;8.5341,9.3159,.0902;8.6248,10.7422,.1489;9.8484,11.3968,-.0145;12.2226,8.462,.093;11.1179,9.372,.2694;11.0654,10.7391,-.0757;12.2463,11.4448,-.0853;14.8292,8.324,.2486;13.6805,9.1389,.1502;13.4847,10.8749,.2709;14.7956,11.499,.2268;17.1727,8.6298,.257;15.9287,9.2785,.0892;16.018,10.7185,.1212;17.2684,11.3787,-.0331;19.6371,8.4988,.1186;18.4489,9.295,.1493;18.4586,10.6917,-.0293;19.6057,11.4082,-.0296;-.0504,12.8563,-.057;-1.2975,13.477,-.0204;-1.3094,14.8546,.2448;-.1578,15.6466,.1052;2.4785,12.7524,.2196;1.2352,13.4313,.2631;1.2846,14.8685,.1502;2.4731,15.6778,.3188;4.9269,12.7902,-.0289;3.7268,13.4477,.28;3.715,14.8768,.3159;4.9419,15.6153,.1821;7.3522,12.8539,-.0358;6.0997,13.4796,-.0145;6.1231,14.8729,.1334;7.3447,15.5494,.2791;9.8246,12.7374,.2589;8.6128,13.4595,.1982;8.5908,14.8695,.2917;9.7924,15.6592,.272;12.288,12.7945,-.0321;11.03,13.4174,.2788;11.0001,14.8573,.2803;12.3193,15.5758,.2406;14.7353,12.8699,-.1014;13.4709,13.4875,-.0135;13.5154,14.8719,.1553;14.7145,15.6235,.1653;17.2406,12.7575,.2372;15.9977,13.488,.2228;15.9696,14.9211,.3241;17.2132,15.6626,.272;19.6613,12.7588,-.0352;18.4757,13.4504,.2706;18.4614,14.9093,.3033;19.68,15.6437,.1396;-.0888,17.0928,.2595;-1.3019,17.8115,.3207;-1.252,19.1627,.0178;-.0132,19.7337,-.01;2.4379,17.0924,-.0663;1.1669,17.7581,-.049;1.202,19.1145,-.0223;2.4719,19.726,-.0355;4.852,17.0508,.3172;3.6772,17.7617,-.0165;3.7096,19.1145,-.0227;4.9042,19.7682,-.0164;7.3436,17.0066,.2473;6.0902,17.745,.3259;6.1239,19.1596,-.0398;7.3713,19.7723,-.0272;9.8235,17.1031,-.0615;8.5715,17.7501,-.0575;8.5644,19.117,-.0278;9.8383,19.7263,-.0284;12.3174,17.0186,.2497;11.0813,17.7461,-.0511;11.0796,19.1162,-.0285;12.2889,19.7809,-.0216;14.7979,17.0503,.2899;13.5728,17.7654,.3013;13.5134,19.1412,-.0272;14.7329,19.8005,-.0337;17.2223,17.0993,-.059;15.9845,17.7582,-.0024;15.9304,19.121,-.0225;17.2167,19.7213,-.0571;19.6464,17.0732,.1736;18.4367,17.7546,.0103;18.4393,19.0975,-.0012;19.6405,19.7336,-.0226;-.5078,16.3387,-1.7808;6.3592,16.8279,-1.7856;13.1434,16.7599,-1.7913;2.2766,14.3347,-1.654;10.0844,14.2928,-1.6837;17.0806,14.166,-1.6727;.4023,9.8877,-1.1074;7.1688,9.6768,-1.1032;14.2717,9.9183,-1.0497;3.7032,7.934,-1.109;10.8885,8.0082,-1.084;18.0539,7.3167,-1.163;-1.7019,2.7778,-.9405;5.7798,2.8948,-1.0627;13.5863,3.2484,-1.1495;2.181,1.3427,-1.1926;9.6258,1.3171,-1.169;16.7953,.8781,-1.1011;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="21">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.106645519479e-2" y3="-1.830311851713e-1" z3="-7.088201446868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.138253272369e0" y3="5.772269834026e-1" z3="-7.772882790752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.898194077299e-1" y3="2.033166353633e0" z3="1.250141752887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.129908406497e-1" y3="2.954329692486e0" z3="2.044502652007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.572430194458e0" y3="-1.778839648454e-1" z3="2.675838335649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.142578106508e0" y3="6.187875235507e-1" z3="3.093545087906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.403457699852e0" y3="2.125912198974e0" z3="2.343775481327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514588794320e0" y3="2.936791316524e0" z3="2.007638841090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939445895019e0" y3="-1.377380870053e-1" z3="-2.530813329339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.799310757248e0" y3="5.963607859562e-1" z3="1.980984759802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689430347335e0" y3="2.091225315002e0" z3="8.675778039969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854009575140e0" y3="3.101378894391e0" z3="1.295609455866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.327262300483e0" y3="-1.432179558441e-1" z3="-5.515891859211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177237227870e0" y3="5.737276415120e-1" z3="-8.997398437503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.398128186497e0" y3="2.009549398087e0" z3="2.172196066609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.480075051843e0" y3="2.931670799191e0" z3="2.437251003812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.947896573273e0" y3="-1.738046792604e-1" z3="2.646108951830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.484506183373e0" y3="6.361682601963e-1" z3="2.866354365064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.698358887392e0" y3="2.131235435655e0" z3="1.937161447080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844830954515e0" y3="2.940532551477e0" z3="1.622152076671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234165653630e1" y3="-1.356958734582e-1" z3="-2.651842648158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117147466451e1" y3="5.759153750388e-1" z3="2.231679643000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101037037745e1" y3="2.086761283064e0" z3="9.436557040723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226669541281e1" y3="2.917136834611e0" z3="2.169661298089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471744014706e1" y3="-1.058901356107e-1" z3="-7.192490855883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352898444183e1" y3="5.570536684534e-1" z3="-8.049420143719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351269415789e1" y3="1.970297692337e0" z3="3.191309592008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466696270801e1" y3="2.957833973046e0" z3="1.945391393681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746660822279e1" y3="-1.246509573146e-1" z3="1.877432627585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576732715141e1" y3="8.256110171117e-1" z3="2.342448750542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595836491857e1" y3="2.240045192825e0" z3="2.155316309827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718894777305e1" y3="2.853566389633e0" z3="1.449125455520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966080557407e1" y3="-1.764879114178e-1" z3="-1.381125082466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861534782508e1" y3="6.391176540868e-1" z3="2.233417826104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839656592972e1" y3="2.093407143660e0" z3="8.046619633191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.951965850796e1" y3="3.137096030077e0" z3="1.142106673020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720971332324e-2" y3="4.312324892294e0" z3="9.166750303043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215761168803e0" y3="4.976555774500e0" z3="7.909947101360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141898451328e0" y3="6.336796113657e0" z3="-2.004895722249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.892064351314e-2" y3="6.993377010220e0" z3="-6.054603043030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.385445114233e0" y3="4.319122170550e0" z3="-2.488104331130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224593017459e0" y3="4.987758715915e0" z3="-4.527191695017e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.178903475458e0" y3="6.296398733056e0" z3="-1.972713607531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.351865710771e0" y3="6.960562995571e0" z3="2.268609366851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.843477646182e0" y3="4.492705948843e0" z3="2.251106271728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.573559640725e0" y3="4.992564683801e0" z3="-6.454343390214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633079584268e0" y3="6.349653741868e0" z3="1.856799649681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.980641692906e0" y3="6.969893922080e0" z3="2.548186860519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395467510578e0" y3="4.309774851356e0" z3="1.245747545008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138041310734e0" y3="4.970713000134e0" z3="9.609504115329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197034839745e0" y3="6.344916658250e0" z3="-2.395400487290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408246919828e0" y3="6.999225039256e0" z3="-7.041116401904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.765657031173e0" y3="4.311903915413e0" z3="-2.338658460270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604890058164e0" y3="4.981395869959e0" z3="-1.007620099816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.559763485362e0" y3="6.296596056214e0" z3="-5.052994154719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.725928195055e0" y3="6.917833178466e0" z3="2.636246933908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223828990760e1" y3="4.354244305291e0" z3="1.863198443099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.098222132353e1" y3="4.948350624262e0" z3="-5.134863725572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106122190458e1" y3="6.314987665780e0" z3="1.749246060034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231700853201e1" y3="6.991262502987e0" z3="1.736485912391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477157843983e1" y3="4.383889443339e0" z3="1.935395162982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350830732173e1" y3="5.019807686854e0" z3="1.393374906175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353917804511e1" y3="6.378898919403e0" z3="-1.970277106658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477983375011e1" y3="6.947978426373e0" z3="-2.736959707945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716211306613e1" y3="4.286780478514e0" z3="-1.716517394443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599922963928e1" y3="5.012416531759e0" z3="-4.173359759308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596578026992e1" y3="6.326378419368e0" z3="-9.080731724812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.702099130831e1" y3="7.215585191499e0" z3="2.575905643838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956324350695e1" y3="4.590578219870e0" z3="2.378885227845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.829051323409e1" y3="5.080617878374e0" z3="-9.836914915754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.861105687382e1" y3="6.386337063329e0" z3="2.019898767274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.981402218642e1" y3="7.079717008319e0" z3="2.517609090803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.815535920742e-2" y3="8.334970962343e0" z3="2.588750260183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.261501327122e0" y3="9.232737370848e0" z3="1.485165710210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.326462912269e0" y3="1.070673606053e1" z3="1.635917734794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.335397032221e-2" y3="1.144976263099e1" z3="2.089079098041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.555109652819e0" y3="8.430349163387e0" z3="7.902295026105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.064802748230e0" y3="9.209480163599e0" z3="1.727184177075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228079642129e0" y3="1.080511915682e1" z3="2.683650183892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485395148516e0" y3="1.140561671184e1" z3="-1.084361571771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.819768556824e0" y3="8.431471860505e0" z3="1.087051420980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689200778712e0" y3="9.368575271955e0" z3="2.585654178604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712976469021e0" y3="1.072516828335e1" z3="-5.682929259450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.883868389100e0" y3="1.144794640533e1" z3="-4.920991658412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431010884632e0" y3="8.345857552353e0" z3="2.809259243957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.243527825014e0" y3="9.311985035358e0" z3="1.628321076347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.059749834805e0" y3="1.082436218884e1" z3="2.653697253209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386816187339e0" y3="1.145094233105e1" z3="1.642236015646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.902809229986e0" y3="8.427086435681e0" z3="1.672633493146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.534117732833e0" y3="9.315856739757e0" z3="9.020653447395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624830422909e0" y3="1.074224842672e1" z3="1.488529911192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848426605744e0" y3="1.139683167610e1" z3="-1.451296606093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222259542386e1" y3="8.461955707705e0" z3="9.302525403214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111789683820e1" y3="9.372047201347e0" z3="2.693970818812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106543884431e1" y3="1.073907255501e1" z3="-7.570526632332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224629010959e1" y3="1.144479603807e1" z3="-8.533754958626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.482921258100e1" y3="8.324014638639e0" z3="2.485792921671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.368047670163e1" y3="9.138851091965e0" z3="1.501888704426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348474312400e1" y3="1.087492412252e1" z3="2.708752616816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479556662881e1" y3="1.149904895198e1" z3="2.267723304519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717274365869e1" y3="8.629822212948e0" z3="2.569818877178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592870768598e1" y3="9.278519305748e0" z3="8.922831436863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601796479520e1" y3="1.071853319446e1" z3="1.211867697167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726840949738e1" y3="1.137871025516e1" z3="-3.305897219182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963705173964e1" y3="8.498834303241e0" z3="1.186462683446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844889679342e1" y3="9.294964488546e0" z3="1.492571513466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845856297033e1" y3="1.069174226983e1" z3="-2.930462640851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960568222219e1" y3="1.140824426066e1" z3="-2.959707443291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.043257911686e-2" y3="1.285632681836e1" z3="-5.698069804777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.297506046299e0" y3="1.347699234156e1" z3="-2.036671461060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.309409023595e0" y3="1.485461594918e1" z3="2.447699250241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.578135540573e-1" y3="1.564656068575e1" z3="1.051504318491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478545074268e0" y3="1.275238657359e1" z3="2.195596305905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235233339401e0" y3="1.343134463908e1" z3="2.630893291137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284629918685e0" y3="1.486845326345e1" z3="1.502485022124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473052223726e0" y3="1.567779765011e1" z3="3.188383717019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926948970650e0" y3="1.279018685519e1" z3="-2.886222844078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726796100470e0" y3="1.344773690590e1" z3="2.800079636984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714991446047e0" y3="1.487677722259e1" z3="3.158742954087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941860028615e0" y3="1.561528055241e1" z3="1.820840204012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.352201280190e0" y3="1.285385124041e1" z3="-3.584531101604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.099693734892e0" y3="1.347956604557e1" z3="-1.448527295520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123050907256e0" y3="1.487287114763e1" z3="1.333575226261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.344734300277e0" y3="1.554944662201e1" z3="2.791062673021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824602414679e0" y3="1.273735978438e1" z3="2.588554455110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612753230147e0" y3="1.345948339918e1" z3="1.981520767938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590779118664e0" y3="1.486953118641e1" z3="2.916898608638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792429650284e0" y3="1.565919597991e1" z3="2.720218293336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228801670118e1" y3="1.279445277931e1" z3="-3.213026695608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103000433972e1" y3="1.341744934618e1" z3="2.787595720393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100005050399e1" y3="1.485725695427e1" z3="2.803447990560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231932471942e1" y3="1.557583375740e1" z3="2.405780812784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473525722225e1" y3="1.286989464921e1" z3="-1.014073048909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347088980302e1" y3="1.348746339615e1" z3="-1.350999631871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351544654757e1" y3="1.487185955894e1" z3="1.552944194641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471445232876e1" y3="1.562349487183e1" z3="1.653302164710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724060820778e1" y3="1.275746461201e1" z3="2.371531711424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599772829192e1" y3="1.348799366882e1" z3="2.228237024561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596958282310e1" y3="1.492105565867e1" z3="3.240914854608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721324506051e1" y3="1.566263746222e1" z3="2.720218768716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966126050233e1" y3="1.275879700109e1" z3="-3.521009737743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847567497282e1" y3="1.345035286554e1" z3="2.706095621353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846136895065e1" y3="1.490934981285e1" z3="3.033079781340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968003987275e1" y3="1.564368497324e1" z3="1.396084436501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.877128765960e-2" y3="1.709276703305e1" z3="2.594908338846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.301907978905e0" y3="1.781154314534e1" z3="3.206574739856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251985481356e0" y3="1.916269096350e1" z3="1.775372689592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.323672375828e-2" y3="1.973367396186e1" z3="-9.950913385009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.437928092663e0" y3="1.709244047435e1" z3="-6.633527714161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166946017721e0" y3="1.775809774447e1" z3="-4.898148879128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202021316264e0" y3="1.911450818072e1" z3="-2.234112426653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471900658583e0" y3="1.972602054423e1" z3="-3.554876421535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852001924789e0" y3="1.705078145193e1" z3="3.171878801277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677220606407e0" y3="1.776165514290e1" z3="-1.649601626469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709647280256e0" y3="1.911448405361e1" z3="-2.267044163708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904217152407e0" y3="1.976824626713e1" z3="-1.638638830017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.343588860350e0" y3="1.700658732814e1" z3="2.472719500558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.090165142712e0" y3="1.774501115977e1" z3="3.259498064069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123907211821e0" y3="1.915962333560e1" z3="-3.981533436583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371268385306e0" y3="1.977231973276e1" z3="-2.720598862678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823492489844e0" y3="1.710306650380e1" z3="-6.153069410913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.571517630122e0" y3="1.775007966589e1" z3="-5.751081141816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.564378522878e0" y3="1.911704397781e1" z3="-2.776024495720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838282421843e0" y3="1.972629094129e1" z3="-2.841554589228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231744581573e1" y3="1.701859008818e1" z3="2.496547279179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108128919419e1" y3="1.774608798642e1" z3="-5.112442220005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107963779474e1" y3="1.911619583074e1" z3="-2.845413738966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228886093782e1" y3="1.978092188278e1" z3="-2.164375502919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479794733140e1" y3="1.705033815843e1" z3="2.899241203386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357283994033e1" y3="1.776537447444e1" z3="3.012586278391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351336608407e1" y3="1.914119989207e1" z3="-2.718832100476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473292158429e1" y3="1.980048158166e1" z3="-3.367129199089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722233906042e1" y3="1.709934606676e1" z3="-5.904346780114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598454873965e1" y3="1.775823459603e1" z3="-2.380455956771e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593039788813e1" y3="1.912102244877e1" z3="-2.250698985968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721670721875e1" y3="1.972132521287e1" z3="-5.708284046089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964643079960e1" y3="1.707318026563e1" z3="1.735715308743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673585021e1" y3="1.775455111270e1" z3="1.026140644760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843934579486e1" y3="1.909748241365e1" z3="-1.214932985769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964047503814e1" y3="1.973358174762e1" z3="-2.258359902268e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-5.078262375864e-1" y3="1.633868902205e1" z3="-1.780775469970e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.359166812574e0" y3="1.682791207179e1" z3="-1.785579031192e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.314344418574e1" y3="1.675994627109e1" z3="-1.791334739165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.276583519336e0" y3="1.433465418261e1" z3="-1.653967052386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.008439248347e1" y3="1.429277218468e1" z3="-1.683653959337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.708056081532e1" y3="1.416602597942e1" z3="-1.672715108946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.023410000640e-1" y3="9.887721237151e0" z3="-1.107421450249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.168838751779e0" y3="9.676822230614e0" z3="-1.103183207028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.427174743918e1" y3="9.918340246501e0" z3="-1.049746065745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.703150188771e0" y3="7.934015477016e0" z3="-1.108991414175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.088852683514e1" y3="8.008200744593e0" z3="-1.083952576663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.805392545520e1" y3="7.316744885077e0" z3="-1.162957268063e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.701924078407e0" y3="2.777788560791e0" z3="-9.404776614041e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.779824434703e0" y3="2.894787847935e0" z3="-1.062685442239e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.358626258373e1" y3="3.248410337457e0" z3="-1.149533631659e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.180969495248e0" y3="1.342720254592e0" z3="-1.192595553390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.625803632087e0" y3="1.317104537166e0" z3="-1.168995912171e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.679534616156e1" y3="8.780905645539e-1" z3="-1.101098732371e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0111,-.183,-.0709;-1.1383,.5772,-.0777;-.8898,2.0332,.125;.213,2.9543,.2045;2.5724,-.1779,.2676;1.1426,.6188,.3094;1.4035,2.1259,.2344;2.5146,2.9368,.2008;4.9394,-.1377,-.0253;3.7993,.5964,.1981;3.6894,2.0912,.0868;4.854,3.1014,.1296;7.3273,-.1432,-.0552;6.1772,.5737,-.09;6.3981,2.0095,.2172;7.4801,2.9317,.2437;9.9479,-.1738,.2646;8.4845,.6362,.2866;8.6984,2.1312,.1937;9.8448,2.9405,.1622;12.3417,-.1357,-.0265;11.1715,.5759,.2232;11.0104,2.0868,.0944;12.2667,2.9171,.217;14.7174,-.1059,-.0719;13.529,.5571,-.0805;13.5127,1.9703,.3191;14.667,2.9578,.1945;17.4666,-.1247,.1877;15.7673,.8256,.2342;15.9584,2.24,.2155;17.1889,2.8536,.1449;19.6608,-.1765,-.0138;18.6153,.6391,.2233;18.3966,2.0934,.0805;19.5197,3.1371,.1142;.0172,4.3123,.0917;-1.2158,4.9766,.0791;-1.1419,6.3368,-.02;.0289,6.9934,-.0605;2.3854,4.3191,-.0249;1.2246,4.9878,-.0045;1.1789,6.2964,-.0197;2.3519,6.9606,.2269;4.8435,4.4927,.2251;3.5736,4.9926,-.0645;3.6331,6.3497,.1857;4.9806,6.9699,.2548;7.3955,4.3098,.1246;6.138,4.9707,.0961;6.197,6.3449,-.024;7.4082,6.9992,-.0704;9.7657,4.3119,-.0234;8.6049,4.9814,-.0101;8.5598,6.2966,-.0505;9.7259,6.9178,.2636;12.2383,4.3542,.1863;10.9822,4.9484,-.0513;11.0612,6.315,.1749;12.317,6.9913,.1736;14.7716,4.3839,.1935;13.5083,5.0198,.1393;13.5392,6.3789,-.0197;14.7798,6.948,-.0274;17.1621,4.2868,-.0172;15.9992,5.0124,-.0417;15.9658,6.3264,-.0908;17.021,7.2156,.2576;19.5632,4.5906,.2379;18.2905,5.0806,-.0984;18.6111,6.3863,.202;19.814,7.0797,.2518;-.0782,8.335,.2589;-1.2615,9.2327,.1485;-1.3265,10.7067,.1636;-.0834,11.4498,.2089;2.5551,8.4303,.079;1.0648,9.2095,.1727;1.2281,10.8051,.2684;2.4854,11.4056,-.1084;4.8198,8.4315,.1087;3.6892,9.3686,.2586;3.713,10.7252,-.0568;4.8839,11.4479,-.0492;7.431,8.3459,.2809;6.2435,9.312,.1628;6.0597,10.8244,.2654;7.3868,11.4509,.1642;9.9028,8.4271,.1673;8.5341,9.3159,.0902;8.6248,10.7422,.1489;9.8484,11.3968,-.0145;12.2226,8.462,.093;11.1179,9.372,.2694;11.0654,10.7391,-.0757;12.2463,11.4448,-.0853;14.8292,8.324,.2486;13.6805,9.1389,.1502;13.4847,10.8749,.2709;14.7956,11.499,.2268;17.1727,8.6298,.257;15.9287,9.2785,.0892;16.018,10.7185,.1212;17.2684,11.3787,-.0331;19.6371,8.4988,.1186;18.4489,9.295,.1493;18.4586,10.6917,-.0293;19.6057,11.4082,-.0296;-.0504,12.8563,-.057;-1.2975,13.477,-.0204;-1.3094,14.8546,.2448;-.1578,15.6466,.1052;2.4785,12.7524,.2196;1.2352,13.4313,.2631;1.2846,14.8685,.1502;2.4731,15.6778,.3188;4.9269,12.7902,-.0289;3.7268,13.4477,.28;3.715,14.8768,.3159;4.9419,15.6153,.1821;7.3522,12.8539,-.0358;6.0997,13.4796,-.0145;6.1231,14.8729,.1334;7.3447,15.5494,.2791;9.8246,12.7374,.2589;8.6128,13.4595,.1982;8.5908,14.8695,.2917;9.7924,15.6592,.272;12.288,12.7945,-.0321;11.03,13.4174,.2788;11.0001,14.8573,.2803;12.3193,15.5758,.2406;14.7353,12.8699,-.1014;13.4709,13.4875,-.0135;13.5154,14.8719,.1553;14.7145,15.6235,.1653;17.2406,12.7575,.2372;15.9977,13.488,.2228;15.9696,14.9211,.3241;17.2132,15.6626,.272;19.6613,12.7588,-.0352;18.4757,13.4504,.2706;18.4614,14.9093,.3033;19.68,15.6437,.1396;-.0888,17.0928,.2595;-1.3019,17.8115,.3207;-1.252,19.1627,.0178;-.0132,19.7337,-.01;2.4379,17.0924,-.0663;1.1669,17.7581,-.049;1.202,19.1145,-.0223;2.4719,19.726,-.0355;4.852,17.0508,.3172;3.6772,17.7617,-.0165;3.7096,19.1145,-.0227;4.9042,19.7682,-.0164;7.3436,17.0066,.2473;6.0902,17.745,.3259;6.1239,19.1596,-.0398;7.3713,19.7723,-.0272;9.8235,17.1031,-.0615;8.5715,17.7501,-.0575;8.5644,19.117,-.0278;9.8383,19.7263,-.0284;12.3174,17.0186,.2497;11.0813,17.7461,-.0511;11.0796,19.1162,-.0285;12.2889,19.7809,-.0216;14.7979,17.0503,.2899;13.5728,17.7654,.3013;13.5134,19.1412,-.0272;14.7329,19.8005,-.0337;17.2223,17.0993,-.059;15.9845,17.7582,-.0024;15.9304,19.121,-.0225;17.2167,19.7213,-.0571;19.6464,17.0732,.1736;18.4367,17.7546,.0103;18.4393,19.0975,-.0012;19.6405,19.7336,-.0226;-.5078,16.3387,-1.7808;6.3592,16.8279,-1.7856;13.1434,16.7599,-1.7913;2.2766,14.3347,-1.654;10.0844,14.2928,-1.6837;17.0806,14.166,-1.6727;.4023,9.8877,-1.1074;7.1688,9.6768,-1.1032;14.2717,9.9183,-1.0497;3.7032,7.934,-1.109;10.8885,8.0082,-1.084;18.0539,7.3167,-1.163;-1.7019,2.7778,-.9405;5.7798,2.8948,-1.0627;13.5863,3.2484,-1.1495;2.181,1.3427,-1.1926;9.6258,1.3171,-1.169;16.7953,.8781,-1.1011;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-42174.7606723</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34884.7949463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-1.7068695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-359406.1074969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">53538.6818875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-226.7605750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-43429.7621506</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34567.1224115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.9587715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39659.1130875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34504.4525801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9364576</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36425.7105792</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34601.7328089</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8895742</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36222.4008282</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34756.7013320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3153124</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36320.5868677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34703.2651192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3172895</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36197.2565720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34667.8460356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5073041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36200.7049123</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34669.4751792</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5026547</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36157.8760402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34708.9306791</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2755697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36053.7909938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34925.3182401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5061211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35964.7311621</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35109.0608247</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6249073</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.5440523</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35502.7289799</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7186286</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2955609</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35659.6929857</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5000120</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6630369</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35689.0440195</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8711214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.7504890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35699.3813092</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5731489</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5624157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35747.0960348</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5404624</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.2649962</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.1751943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8593472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.3275621</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0802140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7846408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.3039380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.5615646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0178362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.4039801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.3652859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9252713</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2105884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.1735700</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9126212</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4927993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.3141189</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9945853</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.4104320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.7476106</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9708416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4493552</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1101526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0441316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.3928445</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4753096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9111380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.4903010</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.8350303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9460210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.4335690</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.9261319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9814486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.1318597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.5644247</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9851750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.1765538</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2891547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8967673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4203868</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.6935509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9807453</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.3923819</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6820014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9851604</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.3630981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.2960468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0240771</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8639917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.1905452</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9593028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4355393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.6229267</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9708832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.5063353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.1851121</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9506036</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7658484</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.1719454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9495362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.6758680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.8909136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8882846</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.2454468</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.8958157</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0407350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8172577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.5122077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0197870</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3795093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.9763268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0059271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4850538</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.1173708</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9935714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9262089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.2021616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9805188</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.0981513</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2759988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9548860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.8303095</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3591079</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9170113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.5168410</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7954322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0046030</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3644551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0151961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0033706</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2629843</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4044432</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0034506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2443835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.3453791</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9976461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.7198922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.6014024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9713891</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.3385743</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1320176</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9096691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.7783449</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.4227953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9511611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2056208</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.4958187</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9977574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2923404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6864018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0079516</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0435345</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3299830</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9943869</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1566556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.0047580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9983915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.2276972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8082315</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0138417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.6862404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.2106573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9002689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.4247167</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.8256214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9470455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0263995</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.6925263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9988127</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0222700</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.0216285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0004925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.9923567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.2555024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9894463</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0245347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.4039353</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9974688</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.6324995</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.9741755</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0146201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.1689279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.4569310</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9246701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.4201605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.0909998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9414971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.9245067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.6744444</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9953840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.9325280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.2370535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9918967</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8729533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.0497397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9874853</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8657646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.8024722</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9942416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.0571719</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.3656219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0159481</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.2795409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.3679796</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8993737</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.2722529</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.1732347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9371443</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8774570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.9508812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9918724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8642734</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.9282516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9931183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8314952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.8482564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9936465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8557521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.5195315</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9952344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.9523624</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.5408733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0129621</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.1185367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.2089884</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8707096</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.0898956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8716741</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9159963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7853365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8424719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9919515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8322969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.6624456</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9944227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7978998</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8879843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9946173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7723284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.6436446</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9862320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4276421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4914246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0154476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.9381366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.3474899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8598330</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.6670610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.2673633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9289821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8141631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.1977786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9895631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7408629</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.1654105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9883521</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7169519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.4189849</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9835212</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8440172</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.0514147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0039428</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.9506964</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.5388215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9981533</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8975634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.5041668</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8919389</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.1598574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9246120</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9085404</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7914362</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.1627044</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9855265</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7154705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.2675476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9878532</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7158045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.2255663</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9879916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8544615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.0218011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0054991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.8110399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9413181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0066206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.7235593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8844941</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9085051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.1172325</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8485875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9144492</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6945754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7429760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9849982</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7552503</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9246283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9856000</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7156366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7506205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9797113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8784708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7092671</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0033290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.9513265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.6540468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0013903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.0459424</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.6465638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9207548</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.6179521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.5769052</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9134504</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6930243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.5277412</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9867062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8297243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.5044941</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9845412</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6765810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4749001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9828346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8501390</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4580360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9991610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.7026866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3969831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9913475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.6338187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3713374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9255762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4404163</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2974506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9067884</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6949062</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2529226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9888211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0064906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2866192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9828356</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6682292</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2460529</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9821662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8536291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2252430</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9946325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.4428514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1766586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9899936</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9653988</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1546623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9405238</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.9981522</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1383822</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8983709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7551198</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0759794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9885301</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3110035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1070393</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9711595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7230774</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0548270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9809932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0837063</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0523804</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9811022</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.3259938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0104125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9933949</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0638443</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0014698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9654045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.2792080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0011745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9179760</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9709952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.9313582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9940227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4187676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8975143</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9840062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8861101</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.9057105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0028689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7605604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8773718</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9498594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7932948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8610155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9787143</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.8027457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8318214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9684649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7032638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8233259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9641798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0830138</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8603003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9746982</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.4770123</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7677472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9916690</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1802526</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7435882</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0233146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3477799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7222061</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9559330</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7105066</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7493944</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9841724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.1692433</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7398789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9681428</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.0153496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6828859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9430028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8298507</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6243819</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9839883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9540421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6206344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9903610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.3986070</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6129410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0180242</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.2239260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.5470576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9901842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.5348168</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.5433423</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9950569</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.3143832</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4506166</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0069477</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8615777</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.5271818</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9687659</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.1285965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.5512632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9833552</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.2674222</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4199057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0327938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1075350</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4427347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9996631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.2791265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4151980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9280294</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.7673050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4090858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9744796</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4742764</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4508568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9675439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2224740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4138303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9328914</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8682392</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4459917</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9833764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1073493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3952777</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9651050</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8878319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3912606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0373165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8424807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3750647</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9754357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8954320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3945737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9848106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8572321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.4049029</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9721458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.3363990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3684224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9200439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4610895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3559557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9773056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8559044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3141746</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0076071</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2054268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3430626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0092913</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.2858652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3251684</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9485764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.5726921</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.2955005</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0021978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.5583911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.2584945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0008271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8207642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.2853630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9132722</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9805791</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.2807356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9772204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4265795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.2731091</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9776850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.7860725</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.2509580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9989533</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.9181585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1552012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9843688</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.9045838</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1813066</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0158585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9462013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1481556</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0007750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1837602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1787204</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9440446</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.7306544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.2189575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0087768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.0878112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0420356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0437058</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0976516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0695706</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9926231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8779181</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1233461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9389603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1846002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1603659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9752209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.8518399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1538037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0033940</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.3094985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0932053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9401302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.0916123</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1057834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9888514</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8395362</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1076507</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9844676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8771300</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1355163</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9885406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.5057601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1306466</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9467715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.0579176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1184296</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9950785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.9176878</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0806080</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9987764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.6847247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0877726</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9183939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.5498934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1007880</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9782397</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0281020</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1050547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9761973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4466117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1050733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0230710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8335807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0798617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9551644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.6619492</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0924223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9969710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.6110298</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1007164</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9775271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.1130120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.1169142</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9213307</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.964660</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.441407356146e0 4.591027103681e0 1.396929877335e0 -2.258207336260e0 1.072673285238e0 1.051905947311e0 -3.740067063918e0 1.619389782007e0 -3.588752346782e0 -1.582020512481e0 -5.381317450023e0 1.017552829811e0 -3.310252129796e0 2.603953624264e0 1.370357908049e-1 6.663887059035e0 -8.603755098748e-1 -2.002104764177e0 -4.146525911136e0 -9.007557719728e-1 -6.456867371332e-1 2.890768802916e0 -2.235867163386e0 1.036328767284e0 8.894557229381e-1 4.497960616531e0 1.122828422951e-1 -2.551858073644e0 1.664167347458e0 4.901299994112e-1 2.240411124275e0 3.104758052411e0 1.489504949785e0 2.232034374347e0 -7.384642773678e0 -3.547535898561e0 2.683832116988e0 3.656028759305e0 8.530386005716e-1 -9.146861146093e-1 2.209618272956e0 1.270809761161e0 -4.993538922776e0 3.278524370325e0 -3.723578208376e0 1.821234744982e0 -4.024830452604e0 1.047284621165e0 -3.461989605566e0 2.273027228540e0 6.982282335334e-2 6.718093064861e0 -3.846034736836e-1 
-1.619568847481e0 -3.302793308425e0 -7.236084967595e-2 4.578273396450e-1 1.846381895763e0 -3.093615997389e0 5.813040140323e-1 -2.309576794768e0 2.979968013813e0 5.193827002482e-1 -2.600057146940e0 1.649756280738e0 1.774286784065e-1 4.070329213228e0 2.460046734609e0 1.719148226453e0 -1.116914956163e0 -5.251424391018e0 3.309741940738e-1 1.216334166325e0 3.116569389548e0 9.277669042169e-1 -2.867005381653e-1 3.968922863965e0 1.512119780838e0 -1.252670996216e0 4.505635467100e0 -1.774751395961e0 1.505447945073e0 -2.920455864370e0 -2.339591771886e-1 -7.732828185331e0 1.982418705231e0 -3.299711514616e0 6.757568878386e0 -2.005869912205e0 -3.514059839747e0 -4.277291045855e0 3.415095672669e-1 1.432955944867e0 5.672004250602e-1 5.440244261611e-1 1.762425458721e-1 5.381410224402e0 5.879536972218e0 -1.216674448400e-1 -2.053591719386e0 3.432458983942e0 2.710079759385e-1 2.875444209082e0 2.614488034571e0 2.163671509366e0 2.891528670864e-1 -4.197702998651e0 -2.295567698962e0 -4.016227899746e-1 -1.824810341438e0 
-8.300846675395e-3 -6.720023975119e-1 3.547296575300e-1 -4.005251688087e-3 -3.118973422765e0 1.937902604077e0 8.474414777223e-1 -1.239232229077e0 4.383433580785e0 8.571600649933e-1 2.383575691805e0 -3.753362778562e0 6.623258767460e-1 -2.336485113757e0 -2.837202872193e0 -3.743359147194e-1 3.801953284282e0 4.142661552293e0 5.691388362370e-1 2.917265384431e0 3.155072944794e0 1.454784387486e0 3.716689459724e-3 -3.151874489704e0 8.855472748251e-2 3.314109399029e0 2.678542429500e0 1.704713140402e0 4.789262565227e-1 -5.977302049803e-1 1.823013574596e-2 -1.568470201479e0 1.858680411386e0 1.071245732896e0 -1.192699157135e0 -1.728522446327e0 1.740120038502e-1 4.496834294265e-1 8.589866818854e-1 -1.662723458210e-2 -3.203343794311e0 1.017192032524e0 1.204538111573e0 -1.712829234313e0 4.420327034922e0 1.196551859727e0 2.186816221939e0 -3.358518669942e0 4.215946919134e-1 -2.807352454191e0 -3.225985758025e0 -2.120825366535e-1 3.002263267132e0 3.296597194857e0 4.395355109204e-1 4.153909416762e0 3.304377743294e0 
1.189132902807e0 1.049414872495e-1 -2.143162233542e0 1.140376351570e-1 3.862481829575e0 1.365433890007e0 1.275128258045e0 -1.886175787726e0 -3.951402271802e-1 1.014102732439e-1 -1.123812983861e0 2.992632233976e0 1.174811094591e0 -2.113365103483e0 -8.202221207280e-1 5.602795365252e-1 -1.279408630201e-1 -1.426305802550e-1 5.578984016755e-1 -2.536101668140e0 -9.909928931241e-1 1.002150669274e0 -7.153872295716e-1 5.253873837283e0 9.385101080748e-1 1.511152735115e0 -1.596103608639e0 7.583753062172e-2 -1.741839899451e0 -4.295868638873e0 4.246981180322e-1 2.035320714603e0 4.210155307757e0 8.626750487243e-1 7.107614723861e0 -1.526023169326e0 -3.118792409137e0 2.457239179273e-1 -7.460170703657e0 -3.755494140717e-1 3.480510644762e0 -6.591045592845e-1 2.021478906553e0 -7.618962285663e0 4.831514581222e0 -3.249092808912e0 -1.475865930898e-1 1.076650023920e0 -6.071389129354e-2 -4.015647722528e-1 3.345375501024e0 5.104082728350e-1 -1.232741919388e0 -1.669180202260e0 1.195904881081e0 2.577597389681e0 -1.541195100144e0 
5.100207116443e-1 1.248163567589e-1 1.267513695414e0 -3.577344575459e-1 -3.032076695576e0 1.697129612037e0 -1.215069685225e0 3.211633294587e0 2.021341713684e0 -3.751700306620e0 -1.389660110569e0 -4.074187094028e0 -1.651410366325e0 -2.254533048259e0 -4.504544879071e-1 2.126849955018e0 2.314684519552e0 1.777804108237e0 -1.740785626366e0 -1.200301542807e-1 -2.010561031889e0 1.483694802794e0 -2.068593490387e0 -3.068916228422e0 8.589993132602e-1 2.429855976184e0 -3.136953314660e0 7.584748382991e-1 -6.543354975100e-1 3.553593276090e0 8.464909967617e-1 -1.260452177291e0 -1.542820732972e0 -3.442246578957e0 3.511397681514e0 -2.323463266977e0 1.073565370037e0 -1.976721409340e0 1.298515341901e0 1.076782859733e-1 -5.584840573901e-1 1.847828380253e0 -2.948878780706e0 2.330273939026e0 -3.483153048966e0 -6.327203342676e-1 -3.114517333017e-1 -9.568937370791e-1 1.033967196323e0 -2.091147081639e0 -1.116253197271e0 1.155587712712e0 3.536604934845e0 8.666820777089e-1 9.237778120007e-2 -9.175038519219e-1 -2.171497865723e0 
5.920756764722e-1 1.780013354811e-1 -3.392037777798e0 1.301301291980e0 2.336764381966e0 -1.786786354993e0 6.011027406838e-1 1.065631388799e0 2.218571386369e0 3.069122344215e-1 -4.046895371939e0 3.441462561523e0 -3.037826663292e0 3.107263756738e0 -5.224412029640e0 -1.483994278715e0 -3.573899186377e-1 5.512895073994e-1 -5.413175800529e-1 -1.219925104316e0 1.247430270249e0 2.781257447691e-1 2.998834843104e0 -1.271150131584e0 2.463370565754e0 -8.708132913117e-1 1.048913516519e-1 3.818976415146e-1 -3.721277045003e0 1.550013764096e-1 1.401927020104e0 2.201159491968e0 1.373053416947e0 1.197902113063e0 -1.042984616317e0 -1.279575468907e0 8.922456425577e-2 -1.341272654956e0 -3.036786531253e0 1.849653492841e-1 3.134654230215e0 -2.476424813317e0 9.891244237176e-2 1.914247142944e0 -3.163267057518e0 2.175569480987e0 1.943074965658e0 2.380199423378e0 4.248729905873e-1 1.048823639032e0 8.296906244503e-1 -1.187591630782e0 5.191829082782e0 -9.683420322703e-1 -1.593714193978e0 1.811655338056e-1 3.285313327446e-1 
-7.404666100377e-1 -1.023682584439e0 2.423634862941e0 -1.634333898717e0 -2.225059614749e0 2.052839667533e0 -6.422254258682e-1 2.377648561173e-1 -8.804208183883e-1 -1.731507538035e0 -2.396059687110e0 2.907770887118e0 4.479814161221e-1 -7.955922538131e-1 1.974137357836e0 -7.621601876899e-1 6.378655152835e-2 1.864981494863e0 -4.199132453341e-2 -2.693045231495e0 -1.468060849780e-1 1.375613350821e0 1.623026592821e0 -2.359421839800e0 1.385792352589e0 2.053743260969e0 2.204417924705e0 -9.680027253503e-2 1.648571364790e-1 5.751267669456e-1 3.180373139180e-1 1.381149620601e0 1.206691743905e0 -1.772300677817e-1 -4.539334956074e-1 1.227789734622e0 -6.219350248172e-1 -8.372935963888e-1 1.352947070676e0 -2.081649539028e-1 -3.868849009108e-1 1.826093137216e0 2.228919016677e-1 8.250630828319e-1 -5.058997934822e-1 -1.295080134181e0 -2.562632508004e0 1.935731170109e0 8.850085143648e-1 1.062684473471e0 2.792969874676e0 -1.186743625815e0 2.475877782493e0 2.246849929923e0 -4.952143788592e-2 -3.734450989400e0 2.420505738277e-1 
5.585639792280e-1 2.097121541742e0 -1.886622776580e0 2.548616900299e0 2.203069127936e0 1.963442805578e0 -1.982882151084e-1 -4.055809519256e-1 8.364422862855e-1 -1.420794496781e-2 2.705795033845e0 -5.517162365427e-1 1.546335451915e0 -3.927162121060e-1 1.009963140911e0 -6.870248457492e-1 -3.697520678488e-1 1.221487310619e0 -1.403633587308e0 -1.135128243809e-1 1.135262503881e0 -8.764119921092e-1 1.729435449257e-1 -2.083782498643e-1 -8.676278591230e-1 -2.601009488701e0 2.616461971495e0 8.203696212730e-1 -8.464888925368e-1 2.177068508527e0 -4.682516004626e-1 -7.804047622620e-1 7.399473199375e-1 -5.318416486170e-1 -3.566280435079e0 -5.535433567910e-1 1.677403693579e0 1.021298997350e0 -1.181762814893e0 -1.602622813074e0 1.648056144848e0 -1.634467770764e0 -7.353064836819e-1 4.097285463107e-1 -3.566698975390e0 9.174686168736e-1 4.214120197837e-1 1.627068534370e0 -3.770364657384e-1 -6.379944605582e-1 -3.227673822467e0 1.789561603825e0 2.616458057550e-1 -3.023702526528e0 8.924699462963e-1 1.208876856037e0 
-8.659668992192e-1 -3.023281107997e-1 -2.116615946397e-1 3.931422523571e0 1.108138010411e0 1.371341504386e0 -1.063499784196e0 -1.157639313420e0 2.165630068989e-1 -3.208580840952e0 8.438171913869e-1 -8.580447294769e-1 -5.671502189355e-1 -5.954502994940e-1 7.135163436044e-1 9.330230057178e-1 -5.343806130041e-1 -2.149906655451e-1 -1.589461448501e-1 -1.531914551674e0 1.079507765213e0 1.805348002036e-1 -1.901220398023e0 1.066793506194e0 -4.919690980138e0 1.763073857079e0 -1.432155740694e0 -1.942103290267e-1 -4.589423753948e-1 8.618121863424e-2 -3.752239027169e0 1.467512343696e0 -8.482172818574e-1 -2.647732958674e0 1.033317927359e0 1.855095493670e0 -7.808844290993e-1 -4.108909126717e-1 -1.976144151745e-1 3.466521892760e0 1.031254165128e0 -1.306481203837e-2 -4.063915148677e-1 -1.908630470850e0 7.640918857993e-1 -2.579194050196e0 9.211799121997e-1 -1.762110931550e-1 -1.419795613446e0 -5.512207113417e-1 5.812626289718e-1 -7.056333930004e-1 -4.092205625849e-1 -1.306025787423e0 -7.860516055540e-1 -9.470940190540e-1 
-1.085562190388e0 -1.119598123528e0 -1.237879491786e0 2.602627966552e-1 -2.656289545238e0 1.234361874307e0 4.218058296251e-1 4.406901561533e-1 -5.487787490104e-1 -9.587004108694e-1 -4.167528148056e0 1.682478919496e0 -5.274278337633e-1 -2.406781190313e0 7.733720434300e-1 2.767489800598e0 1.081269448728e0 -3.637312634308e-1 -4.981539512015e-1 4.372259864288e0 1.104141688687e0 -5.800195434414e-1 -1.486796454446e0 1.797841212029e-1 5.114324956052e-1 -3.094283681813e0 -1.822370657397e-1 -1.328904878661e0 -2.789601360390e-1 -2.040126342136e-1 1.788126242326e-1 2.810930719938e0 -2.897854387078e-1 9.048300325539e-1 -5.631564341028e-1 2.049716601615e0 4.942872049524e-1 3.948781259814e-1 8.394602270284e-1 -5.633046368714e-1 3.903198053605e-1 5.672969223853e-1 -1.268661746176e0 2.786995580052e-1 1.204146982164e0 3.259669595065e-1 2.887470098385e-1 1.681242469567e-2 -3.776962278104e-1 -2.237606332442e-1 -1.896822556863e-2 4.583106890723e0 -6.521584574657e-1 -6.384113355440e-1 -1.986208102759e0 -3.146720926200e0 
-2.068125999065e0 -5.486708674503e0 -1.002651537914e0 -1.237959111391e0 -2.523192003922e-1 3.041527014875e0 -2.973443148129e0 -2.320434202730e0 2.985714714579e0 -2.615476245757e0 -1.814642756312e0 -2.918743774847e0 1.022389515443e0 -3.634905903002e-1 -1.559511312245e0 1.437911225572e0 -2.336798351347e0 -3.086974694044e0 1.712782016231e0 1.466280549241e0 -3.308735520592e0 -2.036897287644e0 -3.360916335826e0 -5.019618683544e-2 -1.312860008198e0 -3.523367374059e0 -4.069873965903e-1 -2.177534368779e0 -1.405486453341e0 -4.770158903933e0 1.091340819729e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.043057271541e-2 2.002114767366e-1 3.603375806881e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.732828185331e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.176471276215e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.732828185331e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005948188440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.512637072506e-1 5.306161474016e-1 4.071903961183e-1 7.067634263798e-1 4.756773258243e-1 5.493373028185e-1 2.222232733919e-1 4.844948583061e-1 5.338261775134e-2 4.416553974399e-2 4.374252369398e-3 2.809382012799e-2 4.836552095600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980157089195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.201127634767e-1 5.008568580995e-1 4.517090068420e-1 7.596849655108e-1 4.684391946643e-1 4.698748037945e-1 1.623143224524e-1 4.837501916938e-1 4.526186877418e-2 3.056989784962e-2 4.094244528909e-3 3.444361303411e-2 4.904535847443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985550875114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.566602902103e-1 5.221068050466e-1 4.292177378510e-1 8.031940184670e-1 4.834456699788e-1 4.518563902752e-1 1.650595528868e-1 3.424203121151e-1 5.359062516538e-2 5.421310280468e-2 3.037209011686e-2 4.137724326093e-2 5.203703693584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009367186669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041858209636e-1 5.043890180334e-1 3.974293818693e-1 7.756244221695e-1 4.720000273286e-1 5.324557112408e-1 1.959009752129e-1 4.555900954764e-1 5.738302417804e-2 3.837721689706e-2 4.377924934339e-3 2.705507025150e-2 4.459849811310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951839273704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163615724262e-1 5.317157918176e-1 4.789757580836e-1 7.172883750326e-1 4.840397177321e-1 4.741187114525e-1 1.526223867373e-1 4.211698139194e-1 5.068217323777e-2 4.241281351953e-2 1.069738799972e-2 2.756415259462e-2 4.419061915107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932571507559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.317575151705e-1 5.530107812751e-1 5.165405773996e-1 6.748982717399e-1 5.104492531039e-1 4.160066293194e-1 1.310349725825e-1 4.192381057308e-1 4.684550755803e-2 3.131390219420e-2 1.822677269255e-2 3.590723251576e-2 4.734198627700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917973810733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.154762530645e-1 5.855825649900e-1 3.819510282191e-1 6.141430770882e-1 4.364880066697e-1 5.138947474502e-1 1.982051422033e-1 5.334073914756e-1 5.920306000329e-2 4.999710686033e-2 2.669078333723e-2 4.686910275160e-2 5.606554662014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972487482771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.506953423472e-1 5.506457377917e-1 3.938193761868e-1 7.085084221613e-1 4.518004317426e-1 5.497605286048e-1 1.895890253518e-1 4.886097319159e-1 5.136327944648e-2 4.672112375776e-2 9.275761562637e-3 2.838108546662e-2 5.331763643524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991346317330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.487473769363e-1 5.302494632091e-1 4.205557256704e-1 7.297290383712e-1 4.318434389271e-1 5.391686119120e-1 2.105396811410e-1 5.091006088574e-1 5.014465715973e-2 3.864788641282e-2 3.931433880412e-3 3.277508249016e-2 4.591331236232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985481722597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804605684872e-1 5.247505046471e-1 4.502242799601e-1 7.526317388625e-1 4.547407990814e-1 4.606804232149e-1 1.850402215785e-1 5.038147892997e-1 4.643319057756e-2 3.142415140271e-2 6.887552063798e-3 3.796836626316e-2 5.042513715802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957608939337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.483300646374e-1 5.091424264273e-1 4.272141949153e-1 7.300190402564e-1 5.123410530723e-1 4.897025547387e-1 1.333750663759e-1 4.297228857828e-1 5.321340529372e-2 3.571123596468e-2 9.121670703872e-3 3.395961883085e-2 4.575572233770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955474604043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034409235623e-1 5.527360617314e-1 4.165796693570e-1 7.176172338832e-1 4.572699203189e-1 5.186983863219e-1 1.873125138602e-1 3.446406382852e-1 6.605086406816e-2 4.856366612492e-2 4.575784371385e-2 4.957674321822e-2 4.723013959799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002992762486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453150609176e-1 5.314640006448e-1 4.083737276974e-1 7.030723018451e-1 4.536101206786e-1 5.499996359311e-1 2.287281787362e-1 5.045044661856e-1 5.267271186208e-2 4.299016727553e-2 3.738339650081e-3 2.963799458386e-2 4.888605647767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985816013976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806559507838e-1 5.178302391352e-1 4.560126597737e-1 7.332037674863e-1 4.514756775105e-1 4.694448634160e-1 1.917156470473e-1 5.133672619596e-1 4.545686848034e-2 3.181006753201e-2 5.145230333330e-3 3.946831666652e-2 5.022946385128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948754613736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.264457305317e-1 5.522971540928e-1 4.310116913067e-1 7.395695516335e-1 5.280992507954e-1 4.523565379586e-1 1.609148901978e-1 3.433852982437e-1 5.083986018099e-2 5.203706575206e-2 3.173880358377e-2 3.264523167806e-2 4.741354778072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005135759436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828717407980e-1 5.199335662258e-1 4.009859169148e-1 7.607229505640e-1 4.720247387464e-1 5.330783328616e-1 1.972956953940e-1 4.609542651802e-1 5.547793022154e-2 3.590978727942e-2 6.657874154185e-3 3.302845179177e-2 4.619450930481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951198630748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112257196768e-1 5.354332472170e-1 4.769495825784e-1 7.224370262387e-1 4.862742986132e-1 4.703327784199e-1 1.509232645335e-1 4.196003315750e-1 5.050108700039e-2 4.287456335283e-2 1.117010267827e-2 2.835905134440e-2 4.511757752009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935603756337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.339573513410e-1 5.483184245478e-1 5.198092396812e-1 6.900601250699e-1 5.071092611334e-1 4.208846278235e-1 1.256753896642e-1 4.124403822513e-1 4.746147991588e-2 3.019068696953e-2 1.636773523029e-2 3.684196987674e-2 4.648708283164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930358556618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.462433095866e-1 5.643066347357e-1 3.907300634961e-1 6.477444139872e-1 4.358089324940e-1 5.115334677072e-1 1.835079622498e-1 5.246192359025e-1 5.737767420085e-2 4.720240458585e-2 2.195337169591e-2 4.557206110105e-2 5.375902487521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955921154799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.517243032257e-1 5.555306793280e-1 3.837215896555e-1 6.800737442990e-1 4.588548547687e-1 5.623907618764e-1 1.857182918748e-1 4.854727403029e-1 5.139406197720e-2 4.967429907583e-2 8.071544933936e-3 3.251497470270e-2 5.077930877863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999302583685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.400307749078e-1 5.346166780807e-1 4.175604383715e-1 7.109228761648e-1 4.311750933866e-1 5.448780127604e-1 2.212117639386e-1 5.237646496968e-1 5.044301261830e-2 3.818962307402e-2 3.632197607938e-3 3.604843309405e-2 4.682902998318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979327051176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852215438742e-1 5.293299096539e-1 4.729639439823e-1 7.489326067385e-1 4.451197113596e-1 4.480284951741e-1 1.714409726942e-1 5.042412184057e-1 4.608375191636e-2 3.363278320647e-2 7.189060097137e-3 3.785935127339e-2 4.928370279968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990046967460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.386106811638e-1 5.018957777773e-1 4.507444335107e-1 7.807946020059e-1 4.827171971111e-1 4.633424154329e-1 1.364794212236e-1 4.539344991134e-1 5.299079029698e-2 3.514151677926e-2 1.019816128553e-2 3.580905059908e-2 4.738842116061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946639314427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.073815275955e-1 5.365117072111e-1 4.377688009439e-1 7.258872320012e-1 4.787879377121e-1 4.989658220625e-1 1.338957200398e-1 4.326714495530e-1 5.458167177228e-2 3.155819279353e-2 1.502092948559e-2 4.674530492244e-2 4.686301833406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986538064203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.464989949038e-1 5.348863747760e-1 4.005162684908e-1 6.831685009436e-1 4.626155287474e-1 5.548790338646e-1 2.193181364486e-1 5.009902717848e-1 5.199756714853e-2 4.356584081603e-2 4.880296697521e-3 3.558288738564e-2 4.763836219517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007153808230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612944910350e-1 5.221218925791e-1 4.792142968418e-1 7.402766027736e-1 4.218728649433e-1 4.579048726116e-1 2.156978243826e-1 5.391626846905e-1 4.516794473791e-2 2.739936908601e-2 5.436862960148e-3 4.006925049916e-2 5.153485108934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943863343866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.196532355493e-1 5.595804284780e-1 4.621001223439e-1 6.693408904683e-1 5.759875467256e-1 4.627217686388e-1 1.322658493637e-1 3.795319996095e-1 5.076284954728e-2 4.675108331540e-2 1.848051364802e-2 2.307164131661e-2 4.361541486182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932668853161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.451862364864e-1 5.710807026776e-1 3.962725247941e-1 6.362284945993e-1 4.400262589361e-1 5.407280690100e-1 1.850237832474e-1 4.820357253191e-1 5.708773309952e-2 3.897041452849e-2 2.685116936854e-2 5.943505515171e-2 5.374268594267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.907367192032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.212264320727e-1 5.551747556883e-1 4.400776071114e-1 7.055800912096e-1 4.744280556790e-1 4.510087421193e-1 1.697453022556e-1 3.840409986852e-1 5.075011733458e-2 4.876733732324e-2 2.426938277636e-2 3.356284480674e-2 4.873552496999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953535363531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017135994395e-1 5.660574053324e-1 4.915779778798e-1 7.167280515588e-1 5.072856027890e-1 4.720472984066e-1 1.582072310210e-1 3.269037936989e-1 5.108491294564e-2 4.085769297186e-2 3.332862408127e-2 4.248335917555e-2 4.525981423056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985046409318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713990492582e-1 5.311801936513e-1 4.316766800874e-1 7.326783913497e-1 4.255464038849e-1 4.837222946949e-1 2.028643831168e-1 5.223585856488e-1 5.278973474427e-2 3.793436303084e-2 8.812426491398e-3 3.190768285139e-2 5.217622050813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000449649895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773446570936e-1 5.195296770738e-1 4.333414595679e-1 7.486975106791e-1 4.372527765790e-1 5.039559560947e-1 1.900191033930e-1 5.077747027795e-1 4.413229509927e-2 3.820489147440e-2 4.095666840728e-3 4.269416936038e-2 5.340678385998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971620114241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655507336583e-1 5.205143898765e-1 4.120337687485e-1 7.375524107288e-1 4.382734168270e-1 5.417606040909e-1 2.047088309117e-1 4.793247841175e-1 5.093303073348e-2 4.020517806548e-2 5.279048482440e-3 2.903741126990e-2 4.644650673043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009567217425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.339038490585e-1 5.416349252745e-1 4.341228898128e-1 7.233580138244e-1 4.728354749624e-1 4.951769407295e-1 2.176659847161e-1 5.057765275236e-1 4.869943320900e-2 3.715589663273e-2 6.546641672356e-3 3.865731027662e-2 5.403332973252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983722580813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.448745163075e-1 4.912446508312e-1 4.285282057456e-1 7.888947428847e-1 4.984858931297e-1 4.714571039582e-1 1.582503207579e-1 4.383927565519e-1 5.037870553148e-2 3.535386229514e-2 5.643578041983e-3 3.057812635015e-2 4.164011842787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016501267780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.748329704351e-1 5.169233102067e-1 4.301968242041e-1 7.735675662497e-1 4.915939991236e-1 4.906679676424e-1 1.647565300408e-1 3.088114061283e-1 6.396305433982e-2 5.323227673600e-2 4.479706677667e-2 5.151084023495e-2 5.164745566206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994442156807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607950273903e-1 5.212087846703e-1 4.227458026315e-1 7.464796594782e-1 4.125545309475e-1 5.168131829206e-1 2.078160164156e-1 5.286760943110e-1 4.693989006181e-2 3.983875750442e-2 3.712126504441e-3 3.793989228732e-2 4.892239168389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016687691951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.664701075964e-1 5.211435924528e-1 4.532343697172e-1 7.248503004581e-1 4.010111239563e-1 5.179546114510e-1 2.089912989335e-1 5.398203718880e-1 4.931146099704e-2 3.640048158832e-2 3.678316176098e-3 4.248592597399e-2 5.133573076246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979180460621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.393518078419e-1 5.373146143889e-1 4.056414472387e-1 7.002856844434e-1 4.130348734637e-1 5.474001913743e-1 2.198722039935e-1 5.352901932762e-1 5.115339606801e-2 4.106919191882e-2 4.426669504517e-3 3.774134539694e-2 4.659884171247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022479352885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.252677277779e-1 5.385884893077e-1 4.561152094248e-1 7.166672043268e-1 4.216262401176e-1 5.084802465695e-1 2.378999746042e-1 5.429584468043e-1 4.666444697349e-2 3.413902785065e-2 4.980076319938e-3 4.033019626976e-2 4.876206653803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027346971831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.401269600148e-1 5.298221058378e-1 4.380722667153e-1 7.398549662727e-1 4.270918060401e-1 5.042989890215e-1 2.321566375394e-1 5.422572674558e-1 4.562361036044e-2 3.434580043095e-2 4.103426564738e-3 3.997290681774e-2 4.962022875994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994410971838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.222256078554e-1 5.397026291970e-1 3.969374231358e-1 6.991598385571e-1 3.924477313931e-1 5.643804046447e-1 2.349726533464e-1 5.611634900107e-1 4.918658117841e-2 4.266971288320e-2 1.433836580612e-3 4.163167644246e-2 4.849938661273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018826508205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.205812661674e-1 5.407820774692e-1 4.207222262598e-1 6.871772240604e-1 4.201503232726e-1 5.556301300190e-1 2.474730633594e-1 5.424858762379e-1 5.124958797888e-2 4.294608387238e-2 4.061900026763e-3 3.964397786748e-2 4.592277161386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984563449308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673045463131e-1 5.389606690546e-1 4.640614864094e-1 7.667593088232e-1 4.288082642876e-1 4.394297849748e-1 1.775389738012e-1 5.301226009030e-1 4.596641095470e-2 2.606659956384e-2 7.842450041033e-3 3.837022523823e-2 5.333212894339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004377304858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.459482004150e-1 5.411448107142e-1 4.379062945371e-1 7.340799271323e-1 4.206361455207e-1 4.910410392583e-1 2.091443921668e-1 5.407776867443e-1 4.674441899376e-2 2.904937659899e-2 7.354979576886e-3 4.265660681607e-2 5.789342638370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027768273385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.368328806023e-1 5.374553176417e-1 4.847911941700e-1 7.325781696892e-1 4.411994198388e-1 4.905605415609e-1 2.120179292878e-1 5.144369961823e-1 4.988762328377e-2 3.062199227865e-2 7.183756111720e-3 4.168748031452e-2 4.851497242286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934849356125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533114045544e-1 5.567490783466e-1 4.345616252921e-1 6.613271127945e-1 3.945817900432e-1 5.227052664342e-1 1.838564255762e-1 5.299863685869e-1 5.186925334266e-2 4.643111359795e-2 1.141571259611e-2 3.607102583444e-2 5.198317912581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011068406576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824505411807e-1 5.326229190705e-1 4.875023712003e-1 8.080299577059e-1 4.495701567356e-1 4.212268697733e-1 1.665656114014e-1 4.926823295342e-1 4.458900289937e-2 2.508304238720e-2 9.300852105991e-3 3.769820514666e-2 5.374654743459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996169844488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731402642046e-1 5.175473489280e-1 4.234806798869e-1 7.551818396801e-1 4.156259282996e-1 5.125421491404e-1 2.000565551514e-1 5.235993955427e-1 4.611424850166e-2 3.954898645211e-2 4.465866665176e-3 3.687383035447e-2 4.799275168103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988195884070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675106276414e-1 5.223511631505e-1 4.241416052070e-1 7.265519798906e-1 4.007010790039e-1 5.284496970427e-1 2.032011866044e-1 5.347969160536e-1 4.833045515662e-2 3.742737390746e-2 4.135093851665e-3 4.038982771935e-2 5.020887884083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004760959225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.473873874960e-1 5.308186724178e-1 4.488043543862e-1 7.214488420300e-1 4.262624338566e-1 5.162098103411e-1 2.102071073538e-1 5.246971353883e-1 4.897498174941e-2 3.803354142040e-2 4.825984018747e-3 4.201242309821e-2 4.507828566821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033414314148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.384975508585e-1 5.253803175540e-1 4.672674413198e-1 7.503810197914e-1 4.245461860217e-1 4.876386101173e-1 2.447891627456e-1 5.267837991855e-1 4.411946884178e-2 3.178358772806e-2 5.416873303238e-3 3.974055449116e-2 4.706974218941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025334135571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.333334312633e-1 5.302506946702e-1 4.311532258101e-1 7.542073217141e-1 4.148012554896e-1 5.148828792232e-1 2.353856223970e-1 5.419281959132e-1 4.558024262993e-2 3.287820641712e-2 2.939989818988e-3 3.868560226027e-2 4.930746796436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983125371058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.191000029122e-1 5.441750580281e-1 4.025615312725e-1 6.876186678447e-1 3.922978332109e-1 5.586954364690e-1 2.292023503036e-1 5.636146884325e-1 4.904179013566e-2 4.305237513729e-2 1.868966163867e-3 4.403744417996e-2 4.785922696811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026071264153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.157220513608e-1 5.433349070641e-1 4.251747497558e-1 6.764284668114e-1 4.292821051959e-1 5.500904256899e-1 2.553115149565e-1 5.429254405638e-1 5.023788228965e-2 4.151695671701e-2 5.240991341933e-3 4.404347075125e-2 4.676230165487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970970537996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712689450088e-1 5.446958786729e-1 4.700884380664e-1 7.659990155899e-1 4.484213914406e-1 4.117407161368e-1 1.764631612348e-1 5.088931742376e-1 4.365040127604e-2 2.717949216448e-2 1.052696402295e-2 3.769298872573e-2 5.434997141922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972771648244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695183304941e-1 5.404942894625e-1 4.364463004673e-1 7.180620161082e-1 4.281246894894e-1 4.905977702670e-1 1.830975935893e-1 5.264055311965e-1 4.744591714120e-2 3.541575519784e-2 6.975609934035e-3 3.889060975280e-2 5.129723514376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017348032932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.401956707899e-1 5.349701598105e-1 4.798891221673e-1 7.387081871251e-1 4.287257610092e-1 4.909340093258e-1 2.047068222950e-1 5.244511188313e-1 4.881753442527e-2 3.105927121499e-2 5.872575643021e-3 4.161972041678e-2 4.739807987805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950571395172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624896279685e-1 5.481347213406e-1 4.403850885992e-1 6.818704135404e-1 4.081320662257e-1 5.208769107328e-1 1.799287519072e-1 5.191099742007e-1 4.997873415887e-2 4.459587323794e-2 8.307657040390e-3 3.732164135679e-2 4.943993486294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001208143947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747734631644e-1 5.283316365063e-1 4.508209310116e-1 7.816735408464e-1 4.189443442639e-1 4.576254371446e-1 1.836615452783e-1 5.325741838631e-1 4.739208937896e-2 2.841795824091e-2 5.790887611573e-3 3.992387127239e-2 5.127825536454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961208073465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.537530070967e-1 5.548281162648e-1 4.344736120522e-1 7.034265644281e-1 4.186463318452e-1 4.953442660873e-1 1.822166978855e-1 5.359448571881e-1 4.878088475081e-2 3.479542916258e-2 8.728632383687e-3 3.928632193519e-2 5.098335238444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964817362332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592291503299e-1 5.381775417798e-1 4.121566020734e-1 7.058157251753e-1 4.039067490686e-1 5.424639608597e-1 1.929263921280e-1 5.267173808594e-1 4.927858300760e-2 4.425070559511e-2 6.560010263815e-3 3.352519971066e-2 4.980936148103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027337934859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.328409399981e-1 5.348890125631e-1 4.690322085454e-1 7.319597594315e-1 4.168035074203e-1 5.122107751543e-1 2.151828893863e-1 5.368737832360e-1 4.947427335280e-2 3.587031291895e-2 4.241229606683e-3 4.101748902652e-2 4.694175421924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987752117995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.346302879550e-1 5.369142397864e-1 4.472086416524e-1 7.100611666367e-1 3.806706180114e-1 5.022434346880e-1 2.295579659191e-1 5.667431440303e-1 4.611089520752e-2 3.276009179588e-2 4.193379176497e-3 4.360168247729e-2 5.305657065833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000610499249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633170816001e-1 5.233801426551e-1 4.090709237709e-1 7.557902976598e-1 4.546654876490e-1 5.205014577100e-1 1.984060571989e-1 5.046947369887e-1 4.675494157756e-2 3.808793925916e-2 3.162921603547e-3 3.632045255304e-2 4.645805902266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008650877829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.301784570164e-1 5.360658487471e-1 4.276788828139e-1 7.113625232869e-1 4.116518736794e-1 5.453245127229e-1 2.361537563485e-1 5.325663425826e-1 5.009307743360e-2 3.932976849129e-2 3.633855746599e-3 3.755617803599e-2 4.705580092384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012016369980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.225676386957e-1 5.432125893292e-1 4.044157934067e-1 6.731570150871e-1 4.452535288489e-1 5.607642730743e-1 2.509458002902e-1 5.235986227605e-1 5.217048864809e-2 4.588376601331e-2 5.904204882288e-3 3.675322429796e-2 4.738942464586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928267839971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741797545658e-1 5.849448106701e-1 4.682636845479e-1 6.840815506610e-1 4.876254908229e-1 4.915531102039e-1 1.724131064788e-1 3.547904786855e-1 5.249356000552e-2 4.069594214915e-2 3.050946677560e-2 4.070805325251e-2 4.600883115218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974201017817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.526894487191e-1 5.383107723456e-1 4.192813257732e-1 7.644423046165e-1 4.144232700951e-1 4.747149148905e-1 1.927337273963e-1 5.340500104108e-1 4.514434667097e-2 2.504817718747e-2 7.950407851076e-3 4.352964906140e-2 6.188266279934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051870536023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.462728630597e-1 5.369287768153e-1 4.857329830217e-1 7.191913760336e-1 4.623583600128e-1 4.948143228001e-1 2.222662027215e-1 4.916591507609e-1 5.045444045477e-2 3.688301544315e-2 1.001104386524e-2 4.220180224192e-2 5.309619879175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.885548357152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.291612614998e-1 6.016684743285e-1 4.018813403153e-1 6.393460914651e-1 3.998921998201e-1 4.708269287890e-1 2.142950935002e-1 4.859756977590e-1 6.509154132769e-2 5.905274372229e-2 2.933682441917e-2 3.910545504257e-2 4.991470516343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016477583070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586128640646e-1 5.367457314380e-1 4.447043952511e-1 7.562756830240e-1 4.376778087392e-1 5.004465833300e-1 2.039881867635e-1 4.986756733444e-1 5.107796920155e-2 3.389943516775e-2 7.552011951592e-3 3.618992405362e-2 5.063131674034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981566462672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675433672270e-1 5.453479706387e-1 4.264257988450e-1 7.397658043849e-1 4.944129967797e-1 5.199976243090e-1 1.796715399634e-1 4.323953887721e-1 5.443150910356e-2 4.091902105153e-2 9.827419393358e-3 2.537173761068e-2 4.545628459294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972255258745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.205715510490e-1 5.097793379777e-1 4.290702936771e-1 7.503353854727e-1 4.493810015936e-1 4.976210160840e-1 1.512098422259e-1 4.896199298405e-1 4.832329304753e-2 3.284123369054e-2 6.387022385901e-3 3.801482781321e-2 4.910052388697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982932397138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953387715251e-1 5.158893517972e-1 4.447521891349e-1 7.612384182630e-1 4.350367809336e-1 4.789683478013e-1 1.750153007279e-1 5.085710279867e-1 4.751220142908e-2 3.161465121070e-2 5.239062991807e-3 3.595462788477e-2 4.780166545146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948871841932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785213765240e-1 5.468616610285e-1 4.507551882718e-1 6.841459674267e-1 4.289119897529e-1 5.098754559265e-1 1.698227727890e-1 4.962601094825e-1 4.988501998250e-2 4.349972430083e-2 8.561247659929e-3 3.360173602255e-2 4.816959276421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921193156587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.246539990081e-1 5.417230832502e-1 4.708921222722e-1 6.275830497760e-1 4.776877397529e-1 4.835059130097e-1 1.582076653787e-1 4.233045854118e-1 6.136928011636e-2 3.712039485316e-2 2.310627015328e-2 4.148213678907e-2 5.055691681569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947362257488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018337477464e-1 5.597786215498e-1 4.364379854237e-1 6.670199109412e-1 5.008364835549e-1 4.456594497261e-1 1.776688848550e-1 4.224000558870e-1 5.374814340378e-2 4.541263647200e-2 3.959076967851e-2 4.291884722310e-2 5.405672102624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922169460915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795406116115e-1 5.773621199838e-1 4.840189491505e-1 6.656224021860e-1 4.638935032217e-1 3.846207371754e-1 1.652452484731e-1 5.005282991875e-1 4.585855719524e-2 3.349073750632e-2 2.101282017589e-2 4.715715477987e-2 5.381832026841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034385895268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533687418941e-1 5.312528067479e-1 5.096054952913e-1 7.398915200224e-1 4.701362209816e-1 4.653667609865e-1 2.219032409139e-1 4.749583242365e-1 4.700849714088e-2 3.331126393553e-2 1.031969169163e-2 3.411501716765e-2 4.314831425779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917566545540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125762218747e-1 5.518876804368e-1 4.446367295692e-1 6.215968447091e-1 4.845977896908e-1 5.063169624848e-1 1.616199737412e-1 4.187841166458e-1 6.155520898711e-2 3.948112863521e-2 2.352809223215e-2 4.094273938702e-2 5.004305714659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992887747900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.587067806269e-1 5.542843371726e-1 4.310129217443e-1 7.508005367963e-1 5.448832200286e-1 5.157695528154e-1 1.716637538485e-1 3.829228271925e-1 5.466558481891e-2 4.960161105301e-2 1.387732644430e-2 1.971687492806e-2 4.498242043028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005866232290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531882084660e-1 5.225646390429e-1 4.537914953281e-1 7.340085054006e-1 4.275607393002e-1 4.977828267381e-1 2.303165005317e-1 5.182931915424e-1 4.393445294726e-2 3.514473031987e-2 4.777368927361e-3 3.860018288558e-2 4.590339085998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016493180275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.262468363688e-1 5.398942833642e-1 4.278542818396e-1 6.947941729134e-1 4.340382370310e-1 5.400659659084e-1 2.426867565831e-1 5.311746253262e-1 5.006008252502e-2 3.975826420109e-2 4.951452554127e-3 3.889628388302e-2 4.607193777694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969575938407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653639446912e-1 5.652537811961e-1 4.325897577185e-1 7.165059304939e-1 5.481524686912e-1 5.074056967242e-1 1.726570013334e-1 3.704142930770e-1 5.583449859747e-2 5.355104416683e-2 1.690924691660e-2 2.065288279365e-2 4.428539200682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937876066119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.201966608452e-1 5.491059731349e-1 4.490680783736e-1 6.553885979535e-1 4.890657100962e-1 4.804918901288e-1 1.712825099919e-1 3.978496150435e-1 5.974748445537e-2 3.951962357896e-2 3.491310155072e-2 4.249072849997e-2 4.875609246642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980840090054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780755860438e-1 5.381271705038e-1 4.829456333983e-1 7.763463733712e-1 4.599750118001e-1 4.014992243291e-1 1.736395730388e-1 5.003354829336e-1 4.409744060867e-2 2.601495668669e-2 1.030588723212e-2 3.656942670936e-2 5.290832339885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958691581774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905561774331e-1 5.324774413050e-1 4.397091621424e-1 6.957805920043e-1 4.295264149987e-1 5.178658663882e-1 1.679884957188e-1 5.031115431556e-1 4.912092698558e-2 4.132766091372e-2 7.011278486932e-3 3.641696120819e-2 4.779906103365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925190131215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.215234484731e-1 5.482348820689e-1 4.427811064403e-1 6.579472899978e-1 4.763317887759e-1 4.873048993719e-1 1.609658319156e-1 4.111031132297e-1 6.043369463706e-2 3.761868721713e-2 3.016437818124e-2 4.228797594314e-2 4.849303496334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924594012810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134492289263e-1 5.464600646944e-1 4.372874534781e-1 6.484138367736e-1 4.830703960807e-1 5.202048901041e-1 1.496417805818e-1 4.222028533140e-1 5.908012321150e-2 3.828279574656e-2 1.548889406215e-2 3.995083188963e-2 5.106086394730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005171051899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726674635429e-1 5.236608882226e-1 4.305557708259e-1 7.786827399683e-1 4.222667997703e-1 4.809211360273e-1 1.946833384266e-1 5.315264935930e-1 4.710891459092e-2 2.946647356608e-2 4.797126328254e-3 3.793387806717e-2 5.090002896971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999027893356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.334784596079e-1 5.389843455986e-1 4.691086443330e-1 7.029829741393e-1 4.205826625561e-1 5.090441663922e-1 2.215474965634e-1 5.280416477448e-1 4.822979018317e-2 3.552731788797e-2 5.509348855985e-3 4.104138476806e-2 4.494965472546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921759130378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062196638634e-1 5.504248792535e-1 4.633677084430e-1 6.363613989842e-1 4.574222257149e-1 4.982559357836e-1 1.514800382822e-1 4.527541636613e-1 5.733094883979e-2 3.643516593594e-2 1.543242766696e-2 4.376231052384e-2 5.251226342582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964635393116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588206285998e-1 5.691082384255e-1 4.356940546934e-1 7.085992684198e-1 5.373949676208e-1 5.074952189570e-1 1.706869468477e-1 3.871955387823e-1 5.407845722949e-2 5.217194473715e-2 1.632733029173e-2 2.159018226152e-2 4.547261624920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015545006795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.452390806083e-1 5.270981806901e-1 4.694280486136e-1 7.435377970553e-1 4.274331833470e-1 4.788321994143e-1 2.303755432121e-1 5.258996183509e-1 4.337585656510e-2 3.161801041530e-2 5.565312853246e-3 3.956669812840e-2 4.757547754125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009406470384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.338387757629e-1 5.362539824689e-1 4.396774275967e-1 7.091296316119e-1 4.299899567678e-1 5.263262299021e-1 2.365621238305e-1 5.186727120744e-1 5.141474164921e-2 4.171703902669e-2 5.159637197819e-3 3.524967090349e-2 4.541454159155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976231349553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693953992719e-1 5.456242390687e-1 4.134607619334e-1 7.241064733334e-1 4.916116586851e-1 5.309619345329e-1 1.749616103588e-1 4.474575917872e-1 5.392907886995e-2 4.113927252222e-2 9.006431267500e-3 2.705992997412e-2 4.751696794777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972157358711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085754876141e-1 5.440114798580e-1 4.613398031136e-1 6.958189813298e-1 4.633973799051e-1 4.056787220568e-1 1.840087126987e-1 4.623825942298e-1 5.488465294495e-2 4.402299483397e-2 4.254236539798e-2 4.724164822160e-2 5.825253650696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924664029985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939411978174e-1 5.713581506232e-1 5.113744017156e-1 7.065115175634e-1 4.605516709095e-1 3.122414939814e-1 1.630300960294e-1 5.064041590585e-1 4.422767880332e-2 3.134475431613e-2 2.258029813588e-2 4.628781042113e-2 5.481080061034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958364284382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608450102293e-1 5.530725211766e-1 4.605929903788e-1 6.880055989683e-1 4.279905260283e-1 5.069857956452e-1 1.810938502783e-1 4.952685739076e-1 5.238713711529e-2 4.379675496379e-2 8.709476771635e-3 3.330219003813e-2 4.631385888054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966093549494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598696568959e-1 5.478900289826e-1 4.399089845682e-1 6.977239594370e-1 4.322477555715e-1 4.909570100471e-1 1.809085130746e-1 5.296172719868e-1 4.937580162311e-2 3.706642850014e-2 9.144790790642e-3 3.894691536672e-2 5.243643264994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987967316253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963485489181e-1 5.183473685819e-1 4.202441012654e-1 7.408569677646e-1 4.397325111845e-1 5.125691629849e-1 1.787117378903e-1 4.951227363876e-1 5.111170384109e-2 3.602330300788e-2 8.012049255081e-3 3.961767903910e-2 5.126944613273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978983538007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021465558063e-1 5.172633111545e-1 4.456839514088e-1 7.534085668979e-1 4.249250846743e-1 4.822883135166e-1 1.706434178447e-1 5.110806546291e-1 4.953323246268e-2 3.499182679937e-2 4.282742055098e-3 3.647795299425e-2 4.625792776323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008985583607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.523784067584e-1 5.299228407381e-1 4.705212022154e-1 7.397979609136e-1 4.294684254381e-1 4.967098269957e-1 2.052963904433e-1 5.168149382080e-1 4.729013818267e-2 3.167364944173e-2 5.462789434167e-3 3.707446285828e-2 4.657455197981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985737631291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878987117529e-1 5.176903925278e-1 4.210218514893e-1 7.456115561787e-1 4.367334867100e-1 5.097330156177e-1 1.751630939550e-1 5.163403678175e-1 4.886257144679e-2 3.687143916161e-2 4.951153805579e-3 3.648624683889e-2 4.837374398950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985831663653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925597805182e-1 5.154123768517e-1 4.295747337610e-1 7.507705476654e-1 4.453851841303e-1 5.154422027863e-1 1.807129375805e-1 4.860326158513e-1 4.681612426330e-2 3.836479859481e-2 5.032402426625e-3 3.222559071518e-2 4.750236850842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994423632446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.372649134622e-1 5.363345920307e-1 4.116501120123e-1 7.244552639026e-1 4.309820035621e-1 5.349558640238e-1 2.116256224839e-1 5.342099956488e-1 4.749392874508e-2 3.624559070647e-2 2.299019977343e-3 3.803594774413e-2 4.887077814688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996814190198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.275831516858e-1 5.412736239214e-1 4.110413467894e-1 7.016381933481e-1 4.156668186738e-1 5.533676817899e-1 2.233595422927e-1 5.440534584346e-1 5.012511331322e-2 4.102728238140e-2 2.676970383472e-3 3.684249293815e-2 4.815851424582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017885247883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741108043673e-1 5.213143504863e-1 5.119087794430e-1 7.480940939738e-1 4.502107651036e-1 4.494007633063e-1 1.998931689670e-1 5.009258887215e-1 4.445649912877e-2 2.708521427044e-2 8.221306095597e-3 3.532149426533e-2 4.694211975427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979488273753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.418191889474e-1 5.367053371754e-1 4.356939781048e-1 6.986499536677e-1 4.106300512241e-1 5.218011892968e-1 2.214565291749e-1 5.394127272292e-1 4.594699775152e-2 3.483183180156e-2 3.807110698408e-3 3.974315541015e-2 4.899022327073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026680778339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.516901123910e-1 5.338434807867e-1 4.330479630811e-1 7.489588519691e-1 4.621819132282e-1 5.237028506427e-1 1.971672515643e-1 4.989046502258e-1 4.948786648547e-2 3.943034812514e-2 6.601911842422e-3 3.293646045105e-2 4.872711754627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896385561888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607978566901e-1 5.708642076696e-1 4.250049165396e-1 6.345481812889e-1 4.577410258326e-1 5.096364983493e-1 1.856954111477e-1 4.617732417310e-1 4.731815896192e-2 3.937706581868e-2 2.731676636426e-2 3.043006133830e-2 4.588217015642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961549107254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585017621674e-1 5.435906654708e-1 4.351098870208e-1 6.718096623851e-1 4.051751802815e-1 5.243243384110e-1 2.020551184868e-1 5.326246180526e-1 5.028333775318e-2 4.495933176925e-2 1.004919867461e-2 3.611939174896e-2 4.694661503244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984747894308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646312238280e-1 5.497468447106e-1 4.567599710768e-1 7.177007637591e-1 4.465836088210e-1 4.877716892832e-1 1.719604145555e-1 5.100053860253e-1 4.695257614924e-2 3.439373359768e-2 1.086517300163e-2 3.800900611567e-2 4.936750338452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926561137679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059612387017e-1 5.479855776221e-1 4.497465851464e-1 6.689274988767e-1 4.720010328375e-1 4.953823873369e-1 1.505809868875e-1 4.550972563178e-1 4.886147974069e-2 3.563737961953e-2 2.056275308198e-2 3.117398115704e-2 4.464298035337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996179889182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956841870011e-1 5.318292900170e-1 4.833228253592e-1 7.487942336727e-1 4.944965807366e-1 4.704411407857e-1 1.523590345343e-1 4.509794428573e-1 4.786309594008e-2 3.690993175901e-2 1.166079687837e-2 2.740088821677e-2 4.443844142411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989542631233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.241839788488e-1 5.437908190506e-1 4.195717613219e-1 6.868377463417e-1 4.236648398810e-1 5.419174217492e-1 2.347076539072e-1 5.381475511789e-1 4.772060518527e-2 3.980230557757e-2 4.797891410880e-3 3.636879650567e-2 4.803126027401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983959200394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793471047353e-1 5.235329514494e-1 4.392916990134e-1 7.387721268288e-1 4.422245467719e-1 5.005967516084e-1 1.885788848106e-1 5.023981758238e-1 4.666609372762e-2 3.255488189580e-2 8.836586231588e-3 3.454456227047e-2 4.661483522680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974079980260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102253867106e-1 5.141583047540e-1 4.318730118977e-1 7.398835277250e-1 4.526226414317e-1 5.067206488961e-1 1.627099309475e-1 4.856650378445e-1 4.747701569075e-2 3.292919428175e-2 9.141943541971e-3 3.400987210242e-2 4.666346443626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979119644115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930075499638e-1 5.169748817925e-1 4.218549682421e-1 7.213089512733e-1 4.397568063206e-1 5.156313635427e-1 1.919413188300e-1 5.111763163099e-1 4.719879290989e-2 3.384601921467e-2 7.321204569174e-3 3.214042827182e-2 4.696104287475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001052824769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.595814559082e-1 5.280563865428e-1 4.777068179322e-1 7.517117681632e-1 4.269081405867e-1 4.821720791037e-1 1.896490281602e-1 5.206220463836e-1 4.677993573225e-2 2.845806342878e-2 5.709132971573e-3 3.566641205843e-2 4.803155779765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991384568122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.472773034990e-1 5.316279300674e-1 4.226305695500e-1 7.393991519301e-1 4.124244085008e-1 5.276378061447e-1 2.088183452510e-1 5.342071955614e-1 4.695261038060e-2 3.245894013951e-2 2.344096169906e-3 3.709038555376e-2 4.851582537410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975245922459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681328731045e-1 5.275662404050e-1 4.128803213013e-1 6.961318521059e-1 4.238511927980e-1 5.365727474871e-1 2.056914674844e-1 5.286364058755e-1 4.810002700815e-2 3.845790936149e-2 6.070488272091e-3 3.501551559499e-2 4.813888166026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986543726429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942492643367e-1 5.156555212444e-1 4.377080342097e-1 7.413254421674e-1 4.304280989798e-1 4.963942681262e-1 1.794253907104e-1 5.217986545748e-1 4.580926344233e-2 3.252975508523e-2 7.520647418440e-3 3.486163953014e-2 4.883774660307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992812837560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.412855315875e-1 5.437106544989e-1 4.309089649966e-1 6.973791869174e-1 4.131733154632e-1 5.345219667447e-1 2.170502136150e-1 5.329013289077e-1 5.007188397315e-2 4.111109914496e-2 9.770149681002e-3 3.317829448242e-2 4.775024754684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969189757353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743379001615e-1 5.334663237591e-1 4.269536405509e-1 6.894599430007e-1 4.173385420017e-1 5.220759851563e-1 1.969095293108e-1 5.301368426382e-1 4.753095708600e-2 3.482893346543e-2 9.491398578787e-3 3.794241832557e-2 4.871734331859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981496513308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862513984327e-1 5.218935397080e-1 4.249171577608e-1 7.282877161251e-1 4.276777271882e-1 5.198666217082e-1 1.853793466400e-1 5.133322270694e-1 4.927930788076e-2 3.166548328691e-2 7.915928385099e-3 3.720656443521e-2 4.782349468768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965196645596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930377495126e-1 5.349701851330e-1 4.512768931650e-1 7.054407658907e-1 4.766364276079e-1 4.913580892713e-1 1.615277522737e-1 4.785679744514e-1 4.718179616720e-2 3.671608109361e-2 1.199419937302e-2 3.105781083002e-2 4.543092082654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991560451630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.454799899016e-1 5.339230458417e-1 4.310959086933e-1 7.042794821268e-1 4.289195168121e-1 5.287870611548e-1 2.211031636229e-1 5.232062991740e-1 4.887999035829e-2 3.968183175139e-2 5.138614849789e-3 3.452826437872e-2 4.653728296483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951276495847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.425750679014e-1 5.626503634377e-1 4.328753745553e-1 6.786164433323e-1 4.320799856014e-1 5.071656431635e-1 1.894532313638e-1 5.246091431722e-1 4.686378529288e-2 3.644572838581e-2 1.340761121778e-2 3.554198858717e-2 4.899212983593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952143710507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795770461304e-1 5.472889617380e-1 4.334523283906e-1 7.103115271841e-1 4.418110609240e-1 5.046288301142e-1 1.638992343463e-1 4.926575502663e-1 4.803355502363e-2 3.327502909854e-2 1.665508366490e-2 3.446586794914e-2 4.608763567666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990276069518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.095874935534e-1 5.122493562949e-1 4.338466103247e-1 7.445952408458e-1 4.536982134456e-1 4.996745297462e-1 1.762620700068e-1 4.919070749135e-1 4.609010407628e-2 3.379323420148e-2 1.036858161438e-2 3.097008262541e-2 4.723347786901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036123910130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700652523323e-1 5.260228700106e-1 5.343183596146e-1 7.481071223087e-1 4.687664368028e-1 4.404686055062e-1 1.965303589853e-1 4.860718192179e-1 4.602911647915e-2 2.859570434802e-2 9.743825754588e-3 3.509771431329e-2 4.630672445679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987576727591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.498341108848e-1 5.299074904899e-1 4.232629137490e-1 7.390630494315e-1 4.109467474053e-1 5.260524827636e-1 2.091688973451e-1 5.310737849758e-1 4.674404586868e-2 3.421727382374e-2 2.620859656053e-3 3.732504850939e-2 4.736002268796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979062754703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670482374051e-1 5.264105214424e-1 4.147524298356e-1 7.030467480691e-1 4.267157601827e-1 5.364141057314e-1 2.012723457176e-1 5.260201798508e-1 4.874984860213e-2 4.011727543730e-2 5.358710982634e-3 3.583099601544e-2 4.732559543118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983548082235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968813068086e-1 5.143823737845e-1 4.416039207571e-1 7.251178869758e-1 4.417953247657e-1 5.038278838130e-1 1.937284826978e-1 5.010146001414e-1 4.691152464519e-2 3.307611346043e-2 7.404774637040e-3 3.200122309606e-2 4.580266665272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971227317961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563514883697e-1 5.488449959111e-1 4.353341295967e-1 6.975028176987e-1 4.221839502303e-1 5.209131782387e-1 1.915420299736e-1 5.174651683714e-1 4.917763829106e-2 4.054957512438e-2 1.147867957024e-2 3.270258954035e-2 4.718107704453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936489569029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.528773895444e-1 5.624430176235e-1 4.216664595706e-1 6.658268856601e-1 4.340028632960e-1 5.164090514417e-1 1.888511826237e-1 5.112445855812e-1 4.728556491793e-2 3.401824667433e-2 1.475766016159e-2 3.929152768415e-2 4.781513424938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979276039721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873145174153e-1 5.321086758667e-1 4.410824702577e-1 7.406290877820e-1 4.532140012194e-1 4.966246247603e-1 1.570609690873e-1 4.972607274706e-1 4.750659206162e-2 3.213148572187e-2 1.065814081534e-2 3.603279190448e-2 4.765195535828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966976001112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066798087972e-1 5.232379402520e-1 4.602404158030e-1 7.162297485786e-1 4.602240436079e-1 4.828707290955e-1 1.632265852327e-1 4.863782614356e-1 4.619603332998e-2 3.423980521667e-2 1.108691035773e-2 3.048613754966e-2 4.587958185511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004998360401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.305543161971e-1 5.389574518386e-1 4.199616864729e-1 7.058567032199e-1 4.333235598410e-1 5.397996817284e-1 2.339961296425e-1 5.308457650010e-1 4.816240393564e-2 3.741304005669e-2 4.790806624853e-3 3.338311768849e-2 4.795369815355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970518351597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782663617187e-1 5.314135658491e-1 4.364105164010e-1 7.151355772749e-1 4.399181978558e-1 4.992591010019e-1 1.837744073407e-1 5.121939443602e-1 4.598098326584e-2 3.212349575923e-2 1.013604611504e-2 3.764422386174e-2 4.826193079242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981331383494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131962673176e-1 5.126844627053e-1 4.447513135343e-1 7.531118618564e-1 4.499104409246e-1 4.916749403904e-1 1.555257535413e-1 4.935206354825e-1 4.627956191329e-2 2.979937362609e-2 8.355539256293e-3 3.502845454650e-2 4.749277839941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978147584744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734201828335e-1 5.260689150403e-1 4.142560003620e-1 7.039582067354e-1 4.440149841398e-1 5.271698083767e-1 2.041345601257e-1 5.134645194289e-1 4.614350809704e-2 3.460038543816e-2 6.301767694961e-3 3.487992985560e-2 4.973481661635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962163465352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.416568783546e-1 5.761517970292e-1 4.515413361339e-1 6.831138975425e-1 4.490663347706e-1 4.923607036613e-1 1.774780807838e-1 5.077448240405e-1 4.583443055776e-2 3.614395717703e-2 1.833888384781e-2 3.366285440323e-2 4.906948704972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000199375955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.537041512444e-1 5.340448784295e-1 4.456575048960e-1 7.304875984455e-1 4.371580841533e-1 5.142871480225e-1 2.003397920329e-1 5.094851705790e-1 4.994805152169e-2 3.560780353647e-2 8.385475623501e-3 3.419123588512e-2 4.690248158489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988048966832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.325937473993e-1 5.392389703590e-1 4.436129666450e-1 6.850626221334e-1 3.856281659923e-1 5.247381973450e-1 2.343189533723e-1 5.671636494625e-1 4.742019473735e-2 3.275979528894e-2 5.845701477530e-3 4.055276114534e-2 4.911324147449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997476533394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.314053460692e-1 5.380811661116e-1 4.199895536480e-1 7.180539103988e-1 3.924425787347e-1 5.354335267523e-1 2.234276774267e-1 5.621778994862e-1 4.699422521684e-2 3.608891214350e-2 1.936794334768e-3 3.999487559465e-2 5.145006747725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993654128015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933800944880e-1 5.150029756130e-1 4.966521019341e-1 7.364982825300e-1 4.437058278898e-1 4.589726021740e-1 1.870155605441e-1 5.033773489308e-1 4.355809231300e-2 2.819462396537e-2 6.340461965889e-3 3.373904464501e-2 4.721711102201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987148368734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854301397126e-1 5.172809162595e-1 4.538689205687e-1 7.176263968554e-1 4.266216106727e-1 5.130637456799e-1 1.945152213054e-1 5.082642243380e-1 4.908246141125e-2 3.648399240081e-2 6.145022345982e-3 3.420886825421e-2 4.455684892963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995957635406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.406687302398e-1 5.342538260370e-1 4.282246564349e-1 7.248533299258e-1 4.030568010358e-1 5.384985558639e-1 2.055915094919e-1 5.449897380035e-1 5.046495221766e-2 3.717419419237e-2 1.584812035988e-3 3.932826526514e-2 4.726826466251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017870936355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612908706151e-1 5.221904625736e-1 4.739170556745e-1 7.458018552753e-1 4.172742153849e-1 4.869805430183e-1 2.117266922212e-1 5.322224948594e-1 4.628471305480e-2 2.783106022865e-2 5.306840284647e-3 3.801813709489e-2 4.902599607019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994761650468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750446816673e-1 5.300974886510e-1 4.647616428974e-1 7.333542740630e-1 4.524075696016e-1 4.854415673713e-1 1.855120741969e-1 4.982043235708e-1 4.614548667373e-2 3.296471687920e-2 9.629277458632e-3 3.408510397787e-2 4.711344345898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984897115547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.511324679167e-1 5.329800681351e-1 4.308815366203e-1 6.971538137973e-1 4.314970862877e-1 5.324748300449e-1 2.166187815405e-1 5.208349034230e-1 4.920903816018e-2 3.663761141867e-2 5.546397218404e-3 3.286481730033e-2 4.706576368381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985483909568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.344548970688e-1 5.371240790082e-1 4.067804016593e-1 7.106334450124e-1 3.957224807277e-1 5.522919951042e-1 2.174347182519e-1 5.530760086294e-1 4.953622435879e-2 3.758239997007e-2 1.571399053404e-3 4.035450965987e-2 4.892135106402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007865351153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.314383764032e-1 5.372987354828e-1 4.141894409927e-1 7.203637033508e-1 4.028086784699e-1 5.401254698310e-1 2.247663729582e-1 5.605408189711e-1 4.797371819167e-2 3.649828828148e-2 1.853730999453e-3 3.860715065060e-2 5.140086657007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941360944540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629192990182e-1 5.621288942191e-1 4.476857598162e-1 6.793545219868e-1 4.495808944142e-1 4.995848204256e-1 1.732881970481e-1 4.896073645406e-1 4.674100761024e-2 3.325705263377e-2 1.763195988302e-2 3.400978484587e-2 4.557138809846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965769694331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549077756804e-1 5.634853336982e-1 4.755422733900e-1 7.086653744647e-1 4.372824518971e-1 4.778849327464e-1 1.682321353271e-1 5.025387244832e-1 4.710493119044e-2 3.289438730438e-2 1.660932201288e-2 3.376940085353e-2 4.685265128306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985429921974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705112543718e-1 5.248227325929e-1 4.637775104218e-1 7.086572830441e-1 4.146772333917e-1 4.866440225680e-1 2.051612317031e-1 5.408299184122e-1 4.472219690300e-2 3.055673969753e-2 7.044492743343e-3 3.971185632871e-2 4.831344979617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000710781339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.335816890511e-1 5.367766989138e-1 4.232313867706e-1 7.289175915043e-1 4.007201152934e-1 5.347725569780e-1 2.151423377959e-1 5.539931033029e-1 4.716789788393e-2 3.582952949289e-2 1.702343786071e-3 3.859126256793e-2 5.028426799806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986539288412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870517309918e-1 5.151724355393e-1 4.885105356099e-1 7.472137889254e-1 4.316813890481e-1 4.574777549643e-1 1.832919729794e-1 5.170853519974e-1 4.298651067238e-2 2.633676320270e-2 5.059803898151e-3 3.549137425459e-2 4.917987632856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991753787180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774303944188e-1 5.199662613112e-1 4.528958830720e-1 7.243142228221e-1 4.370538001917e-1 5.123750370117e-1 1.960096461406e-1 5.047366532514e-1 4.901675036571e-2 3.421639493912e-2 4.991778643503e-3 3.301135579213e-2 4.573560922012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993043797870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.420857541174e-1 5.346029012569e-1 4.336620553833e-1 7.224321838154e-1 4.069610840367e-1 5.328034177703e-1 2.044451685694e-1 5.425113641846e-1 4.945318682211e-2 3.623887937858e-2 1.552899649983e-3 3.917647509201e-2 4.711842779388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017317159484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645854837650e-1 5.206690194503e-1 4.790144034586e-1 7.458829185787e-1 4.161155093942e-1 4.841575755434e-1 2.091216654582e-1 5.316224017153e-1 4.648075554922e-2 2.791431441864e-2 5.006617299308e-3 3.726160421873e-2 4.948489063473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936481645012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.447990480796e-1 5.764040067209e-1 4.458192064888e-1 6.727749848051e-1 4.506210341159e-1 5.048079876604e-1 1.718659339375e-1 4.885663868209e-1 4.705556787024e-2 3.498825757987e-2 1.925434266812e-2 3.422934186325e-2 4.529554640108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989559904765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814193170616e-1 5.196716124714e-1 4.559508577026e-1 7.208409053663e-1 4.337401821466e-1 5.106056924020e-1 1.922216732005e-1 5.062136482561e-1 4.894207615238e-2 3.502836161019e-2 5.629057451279e-3 3.368573023328e-2 4.561079071088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986049583639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.429399865888e-1 5.347931304587e-1 4.145720514033e-1 7.186114218838e-1 4.009811476125e-1 5.422427333623e-1 2.073702393728e-1 5.492701326002e-1 4.950765063577e-2 3.584922376432e-2 1.458628113098e-3 3.952570323528e-2 4.892753460833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995730975270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.399404151788e-1 5.352033450535e-1 4.182628120912e-1 7.226506497881e-1 4.051617028859e-1 5.398700273696e-1 2.136144411072e-1 5.482152927296e-1 4.837303553006e-2 3.740626543724e-2 1.897032574496e-3 3.626734151125e-2 4.886861401327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994492778736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799088622107e-1 5.234700310704e-1 4.542558414444e-1 7.337345158552e-1 4.488281929380e-1 4.945045868548e-1 1.881490928524e-1 5.021044685056e-1 4.678427974704e-2 3.476875100285e-2 7.847069850151e-3 3.346929039340e-2 4.666779601121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969976091295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.496843183594e-1 5.595294152707e-1 4.567829950495e-1 7.057639507880e-1 4.391300749883e-1 4.984864590590e-1 1.812431666765e-1 5.011974181042e-1 4.830258385886e-2 3.468893913769e-2 1.479357427976e-2 3.368626099996e-2 4.668693472293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989408991640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.618627566964e-1 5.289987534146e-1 4.500598899979e-1 6.993878197169e-1 4.165621638751e-1 5.099526803528e-1 2.110963667856e-1 5.388143820725e-1 4.702760881565e-2 3.309332428974e-2 6.659788683494e-3 3.821288821766e-2 4.768056872148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995977178406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.366403897681e-1 5.349248962555e-1 4.099812140825e-1 7.399321281274e-1 4.096455091903e-1 5.350090861993e-1 2.130736839752e-1 5.458685705640e-1 4.761313061426e-2 3.412708217028e-2 2.134621011057e-3 3.749113205185e-2 4.953573439606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000164464020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699640423383e-1 5.236659516763e-1 4.794851531424e-1 7.499755817751e-1 4.460366086072e-1 4.708478778885e-1 1.900617919583e-1 5.104598048296e-1 4.420122540837e-2 2.738666329751e-2 5.092100530038e-3 3.441959390212e-2 4.856806866637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986525539536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533184236159e-1 5.323171046770e-1 4.355577286740e-1 6.995898666997e-1 4.237090743314e-1 5.287413028572e-1 2.112193332297e-1 5.307542721515e-1 4.913371926874e-2 3.579113481131e-2 4.652747880425e-3 3.422973779247e-2 4.751109354687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990781983997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.450377850395e-1 5.329040899814e-1 4.372820552352e-1 7.335299956492e-1 4.040937505068e-1 5.290752077572e-1 2.025238258529e-1 5.350613689619e-1 4.879264895398e-2 3.538700002080e-2 2.023518300706e-3 3.862632143710e-2 4.644441630001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004766619946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813780305700e-1 5.146063479092e-1 4.715334604932e-1 7.638422462557e-1 4.264303127476e-1 4.534680909324e-1 1.932150012483e-1 5.310543142766e-1 4.408150805102e-2 2.921567572405e-2 4.527760561357e-3 3.906190237234e-2 5.235196880364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989580274509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772111944558e-1 5.221906402771e-1 4.215886967330e-1 7.188087234960e-1 4.264723129199e-1 5.213618419435e-1 2.032779366294e-1 5.285909836296e-1 4.608850864125e-2 3.492466067383e-2 5.875361957665e-3 3.387061648896e-2 4.931879666336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980948889209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.431319634651e-1 5.356709591730e-1 4.220859825474e-1 7.067611766352e-1 3.951153170242e-1 5.436851118563e-1 2.090719543416e-1 5.515768204102e-1 4.977449390697e-2 3.584387189662e-2 2.540036559722e-3 3.734957439744e-2 4.834162699534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995320136926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.291173507356e-1 5.401959498710e-1 3.998124987638e-1 7.071676930207e-1 3.975818384179e-1 5.617468213302e-1 2.216516441828e-1 5.566063271292e-1 5.086939451307e-2 3.791140483637e-2 1.787828230560e-3 4.009954076988e-2 5.077184512489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011398146317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.311766615017e-1 5.390249693865e-1 4.112343431970e-1 7.041437421009e-1 4.044911112711e-1 5.427214225104e-1 2.316261154315e-1 5.657543797129e-1 4.821350088316e-2 3.655817319465e-2 2.169660925240e-3 4.107693924379e-2 5.320712695834e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.292042385442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.941307797872e0 -5.986046912034e-3 1.689859441111e0 1.203517386761e0 1.804658223401e0 -1.339052091790e-1 -6.583775226181e-2 -1.531791220068e-1 9.074842370970e-4 3.407981956541e-3 4.511797503673e-3 2.162126859714e-3 6.182760985991e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.257538701013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.003277703824e0 -4.452975872410e-2 1.706260826537e0 1.330191701628e0 1.624445418826e0 -1.474658349520e-1 -8.258363737202e-2 -1.396429127949e-1 5.993830363670e-4 1.957027402440e-3 1.872586352585e-3 2.377707902047e-3 7.784893478662e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.253214521020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.995498856089e0 -3.847262368781e-2 1.641126448598e0 1.348930357886e0 1.660006706962e0 -1.387302338463e-1 -8.322324121992e-2 -1.398888273455e-1 6.761334408218e-4 2.193525059070e-3 2.059682495783e-3 2.324811538629e-3 7.129250504795e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.222818228941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.924754500559e0 1.215968401824e-2 1.583907822355e0 1.424853910690e0 1.593756476754e0 -1.181821900026e-1 -9.206667737501e-2 -1.176617207388e-1 9.258100639473e-4 3.530509696116e-3 1.811990004630e-3 3.990123123769e-3 1.037989792600e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242947523056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.957116090022e0 -1.111380755692e-2 1.617630724369e0 1.451625427414e0 1.577096098783e0 -1.338544217098e-1 -9.784550605309e-2 -1.272977333196e-1 7.846785200204e-4 3.197905571191e-3 1.527066243645e-3 3.287696321393e-3 7.933044514581e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.238866275388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.958585253090e0 -1.074571311544e-2 1.539208426980e0 1.463188697364e0 1.639439026137e0 -1.252685462007e-1 -9.928596731085e-2 -1.357301954959e-1 8.790254311855e-4 3.432558824978e-3 1.019553033668e-3 3.242637550227e-3 9.015190997307e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.157417424102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.574908360416e0 2.110506162465e-1 1.371314255592e0 1.465236970823e0 1.611126951882e0 -4.790235592788e-3 -7.364863050693e-2 -4.221120831162e-2 7.107273414319e-3 1.313549100363e-2 7.349474220287e-3 1.083338327247e-2 6.004721643668e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.145846084529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.566363281926e0 2.150212175628e-1 1.625614056086e0 1.553484411614e0 1.260774237762e0 -5.312333320205e-2 -9.700435531378e-2 2.692041979203e-2 7.515244683698e-3 1.242777237691e-2 6.887439853479e-3 1.418213786344e-2 6.783553524931e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.138228401793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.517856808022e0 2.384452775944e-1 1.367601764470e0 1.446939356081e0 1.591913819534e0 2.356564103724e-2 -6.663249800597e-2 -3.091427884961e-2 8.494302282215e-3 1.352445967564e-2 8.677526865739e-3 1.133677240198e-2 7.419450685438e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.147322943827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.587592737284e0 2.041430052951e-1 1.548788871008e0 1.741585667509e0 1.165505201449e0 -4.191760231052e-2 -1.456641144616e-1 3.869083588669e-2 7.867782594125e-3 1.379769630276e-2 5.599114892829e-3 1.435289946789e-2 6.980848909178e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.144955779117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.586447489993e0 2.055132954125e-1 1.527740214510e0 1.677318305534e0 1.241778411228e0 -4.089314354068e-2 -1.270277291416e-1 2.574883057926e-2 8.062209787016e-3 1.306813727778e-2 6.163599482360e-3 1.398517729673e-2 7.050980698321e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.211867597671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.658295446565e0 1.629777943407e-1 1.678295772409e0 1.314290470581e0 1.518824723262e0 -6.141819834461e-2 -6.673096122739e-2 -3.074561053841e-2 5.108928827698e-3 8.964588272043e-3 8.349619897184e-3 1.035064605544e-2 5.304377570796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991962923000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.245298212543e0 3.772459090422e-1 1.547814886787e0 1.277451404709e0 1.227291651349e0 5.075099992354e-2 3.695838499816e-2 1.706251861284e-1 8.194100027639e-3 9.853493324571e-3 1.811532317138e-2 1.261817837620e-2 9.745192619075e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.108331999221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.451905284475e0 2.718618379134e-1 1.624657400495e0 1.286004088044e0 1.403781012719e0 -1.691460649331e-2 -1.434966470140e-2 5.323586924663e-2 5.857180857818e-3 9.429841017867e-3 1.270230133538e-2 1.208724888196e-2 8.074205429501e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.194845044234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.665834311503e0 1.600355663562e-1 1.537765778132e0 1.679715480007e0 1.349872563982e0 -6.303891635372e-2 -1.504702841646e-1 -2.568169563513e-2 5.360789002573e-3 1.105758463745e-2 4.888875348275e-3 1.351193663056e-2 5.993054789475e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.225587199669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.718896065146e0 1.304013570926e-1 1.566575071049e0 1.641298541813e0 1.410485562944e0 -7.192954925037e-2 -1.460290031568e-1 -5.908217105073e-2 4.893236025913e-3 1.103425842912e-2 4.332551486816e-3 1.051236750997e-2 4.198911630997e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.210808831815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.706152642704e0 1.385323024690e-1 1.472415721756e0 1.775436455050e0 1.358712144332e0 -5.916251238212e-2 -1.747157434565e-1 -4.440833825694e-2 6.030697128743e-3 1.147157491993e-2 3.660111321359e-3 1.165310269739e-2 5.030673531597e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.189390806278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.621905808685e0 1.814229359237e-1 1.628066752228e0 1.348578150548e0 1.490098734498e0 -5.173917634976e-2 -6.784976425837e-2 -2.525603248920e-3 6.253138387183e-3 9.898096783776e-3 8.669288801430e-3 1.039677275698e-2 6.215671523630e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.337156938219e-2" y3="-1.772935694970e-1" z3="-6.799326116073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162820431052e0" y3="6.268335614384e-1" z3="-7.669927410013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.112473476335e-1" y3="2.041246925005e0" z3="1.043927656207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.262961222657e-1" y3="2.942571865643e0" z3="2.275205240071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.551428819717e0" y3="-1.615373957467e-1" z3="2.860606158506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199649327980e0" y3="6.079340099388e-1" z3="3.227147018149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.400285788794e0" y3="2.112967984579e0" z3="2.494773398561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.539545934872e0" y3="2.909885699755e0" z3="2.283231302120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939431667308e0" y3="-8.558640960422e-2" z3="-2.653909381616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.769809765647e0" y3="5.999375972018e-1" z3="2.189182086253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703775404568e0" y3="2.122797256288e0" z3="1.025099511688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.879190820357e0" y3="3.053037809009e0" z3="1.097489615090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367808607064e0" y3="-1.244257084273e-1" z3="-5.456753829559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166079748310e0" y3="6.070016742640e-1" z3="-8.929236443186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.377226850570e0" y3="2.031380419957e0" z3="2.062690049180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.501426574539e0" y3="2.924433970015e0" z3="2.707344330441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.931280563372e0" y3="-1.581064477109e-1" z3="2.828431516779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.539402292511e0" y3="6.299919199155e-1" z3="3.040237926729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.696248174859e0" y3="2.128444534525e0" z3="2.118022300340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852271655200e0" y3="2.908638238756e0" z3="1.831273651723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231319083521e1" y3="-1.093028212896e-1" z3="-2.464790706639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114280072440e1" y3="5.771695649408e-1" z3="2.437099882732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102897941387e1" y3="2.104110623047e0" z3="1.092226016343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227486870545e1" y3="2.887630980630e0" z3="2.335660857393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474958761438e1" y3="-7.627161906784e-2" z3="-7.111733863310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353040179860e1" y3="5.811880472883e-1" z3="-7.949754133204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350307072725e1" y3="2.006073472482e0" z3="3.405319115458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465934755500e1" y3="2.957872797092e0" z3="2.087241280030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.741539889198e1" y3="-1.240934758060e-1" z3="1.745731615085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.581066758889e1" y3="8.210755296417e-1" z3="2.302794160574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592912596680e1" y3="2.250857088293e0" z3="2.423612307005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719179273931e1" y3="2.831358520238e0" z3="1.589615429794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968284129350e1" y3="-9.845466848350e-2" z3="-1.409105734944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860781615879e1" y3="6.715697756080e-1" z3="2.444747458235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841865456549e1" y3="2.129331386384e0" z3="1.003016133631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.952758074397e1" y3="3.103276124404e0" z3="1.006634860647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.077180112104e-4" y3="4.295645206995e0" z3="9.815008135025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210652289403e0" y3="4.964511970516e0" z3="8.303548148494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186411886884e0" y3="6.330862914672e0" z3="-1.453794490836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.204907919456e-2" y3="7.041469313141e0" z3="-6.170113731513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.401378664284e0" y3="4.269914161229e0" z3="-2.304428450062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168525170609e0" y3="4.972234593387e0" z3="-6.183467409558e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231537186726e0" y3="6.317603207098e0" z3="-1.702316348964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.381547953765e0" y3="6.980328581815e0" z3="2.570864774990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.848838481722e0" y3="4.499849016492e0" z3="2.465481839347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.616575097586e0" y3="5.040688623096e0" z3="-5.985195184467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.627672513702e0" y3="6.360407675892e0" z3="1.965761696186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958746948706e0" y3="6.983450689443e0" z3="2.846385935193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371378152988e0" y3="4.289966715620e0" z3="1.357432233329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151498348423e0" y3="4.960675791532e0" z3="1.017268617027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148712724823e0" y3="6.333722691234e0" z3="-1.743557268331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409035419186e0" y3="7.039384871246e0" z3="-7.150981623315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792174041876e0" y3="4.265578608182e0" z3="-2.273604839268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.543406632347e0" y3="4.958173246648e0" z3="-1.112630408642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600811039845e0" y3="6.324054068682e0" z3="-5.282112170752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.764982613998e0" y3="6.940568885164e0" z3="2.953803591683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224646392139e1" y3="4.336865961059e0" z3="2.039724304246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102994949144e1" y3="4.977320946445e0" z3="-4.800433011227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103675151889e1" y3="6.323498333486e0" z3="1.864944255731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802663195e1" y3="7.016815951987e0" z3="1.982423857273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474189512969e1" y3="4.376063985775e0" z3="2.160773651358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351955668486e1" y3="5.007657193393e0" z3="1.516285844557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350009632482e1" y3="6.351891549420e0" z3="-1.498232453652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476630665451e1" y3="6.992250920748e0" z3="-2.254298822681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722857021026e1" y3="4.233855192879e0" z3="-1.633617139824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591600558401e1" y3="5.026424774608e0" z3="-4.388374774930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603115337263e1" y3="6.348606884385e0" z3="-9.210719483553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.706410142676e1" y3="7.218703319150e0" z3="2.550519101719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957913704537e1" y3="4.570817443088e0" z3="2.576893315841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.831323758958e1" y3="5.124020404260e0" z3="-9.486000028127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856270383025e1" y3="6.421527043938e0" z3="1.903057843939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982051212062e1" y3="7.101489223831e0" z3="2.709339574003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.053269691650e-2" y3="8.363744443758e0" z3="2.859893495150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270939994861e0" y3="9.217903461966e0" z3="1.671905097751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.298299348374e0" y3="1.069380936121e1" z3="1.819810913044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.074479242073e-2" y3="1.144793744828e1" z3="2.222757604396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.550210640494e0" y3="8.427138618996e0" z3="7.743102936406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.054340938626e0" y3="9.230337674171e0" z3="1.631425009847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201950441094e0" y3="1.077906122696e1" z3="2.831330919253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453734375172e0" y3="1.141659185018e1" z3="-1.057211388901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.814177083378e0" y3="8.426234416614e0" z3="1.069737247918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694775000400e0" y3="9.349253121472e0" z3="2.949780560748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.670946922383e0" y3="1.068558753509e1" z3="-5.748684352656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946695100031e0" y3="1.144833501770e1" z3="-4.876169420798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431616168642e0" y3="8.378813195591e0" z3="3.140038297757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.259216215605e0" y3="9.320638621869e0" z3="1.549638301252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096515526299e0" y3="1.080998523151e1" z3="2.965233580143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361363627525e0" y3="1.145238310904e1" z3="1.750383220738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.919940109905e0" y3="8.421181662039e0" z3="1.633693269247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.531626357999e0" y3="9.303450671387e0" z3="9.308205095515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614604463290e0" y3="1.073160120891e1" z3="1.693161316174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.801890125714e0" y3="1.141668586950e1" z3="-5.479308822149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223277896293e1" y3="8.459120204654e0" z3="1.008789630124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111591111521e1" y3="9.348683220377e0" z3="3.019150139702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108379510681e1" y3="1.070804255570e1" z3="-7.691025726854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228730506673e1" y3="1.142189006921e1" z3="-9.017936127518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484888555109e1" y3="8.339783628887e0" z3="2.731795515556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.367620739753e1" y3="9.164122854920e0" z3="1.422585459963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352067921451e1" y3="1.085216843175e1" z3="2.854179108327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478365600614e1" y3="1.149673118679e1" z3="2.416138879743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716288608153e1" y3="8.648025745814e0" z3="2.788323533766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594835796911e1" y3="9.272581680356e0" z3="1.120912317445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600370099683e1" y3="1.071362077410e1" z3="1.339542055190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722808049970e1" y3="1.140082533436e1" z3="-2.670033864382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964824186505e1" y3="8.509524585994e0" z3="1.354458021744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844684963856e1" y3="9.268081975794e0" z3="1.629947436958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844725174479e1" y3="1.065275012996e1" z3="-3.062568648783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965263400372e1" y3="1.140083157720e1" z3="-3.104915561486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.003231099213e-2" y3="1.283164880371e1" z3="-4.812902819653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.291936849678e0" y3="1.350954497817e1" z3="-1.904316169113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.307633913704e0" y3="1.486975823537e1" z3="2.534338309810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278820135798e-1" y3="1.565377539756e1" z3="9.263282500141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491427935384e0" y3="1.277205626801e1" z3="2.276050700597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242444287386e0" y3="1.345840342916e1" z3="2.709509929177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285759006000e0" y3="1.487784262377e1" z3="1.525111972619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475578059664e0" y3="1.565762779560e1" z3="3.293410123749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888098468084e0" y3="1.282049595660e1" z3="-2.739483890627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706188099617e0" y3="1.347249911017e1" z3="2.944362791573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715473120120e0" y3="1.488369811467e1" z3="3.335781240670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917027019250e0" y3="1.561590218745e1" z3="2.034066791182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383688872841e0" y3="1.283315129973e1" z3="-2.996938985076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.110361923345e0" y3="1.350653432473e1" z3="-1.667519392270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117305805969e0" y3="1.488993279640e1" z3="1.438477164407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362077095597e0" y3="1.555309590565e1" z3="2.962415812647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833614473769e0" y3="1.276050781622e1" z3="2.715892074298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622140194559e0" y3="1.347895568694e1" z3="2.097371451869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591268065058e0" y3="1.488003717276e1" z3="3.138019134018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794768095349e0" y3="1.564139453728e1" z3="2.814934974052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224817120282e1" y3="1.282717141849e1" z3="-2.710742832695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101026638008e1" y3="1.344522365038e1" z3="2.893135717784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100823555944e1" y3="1.485913276359e1" z3="2.931024696422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228566704616e1" y3="1.558346516880e1" z3="2.575006448350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476799331120e1" y3="1.285562699413e1" z3="-9.560618978199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348617959843e1" y3="1.351426037675e1" z3="-1.585679731077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351237731705e1" y3="1.488741047116e1" z3="1.654190836852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474067125637e1" y3="1.562014842385e1" z3="1.865962279573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725027640951e1" y3="1.278045087820e1" z3="2.441940306101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601257560795e1" y3="1.351289063561e1" z3="2.246674591959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597821173738e1" y3="1.492956911531e1" z3="3.391104485703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721708224978e1" y3="1.564461587415e1" z3="2.827988991422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962165976720e1" y3="1.278153909643e1" z3="-3.216852960785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845746599828e1" y3="1.347584343060e1" z3="2.847426173456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845033817434e1" y3="1.491084732996e1" z3="3.174678454521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964802989461e1" y3="1.564439025680e1" z3="1.597397329095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.960263009403e-2" y3="1.708631717815e1" z3="2.553555847132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.290162663525e0" y3="1.780176013563e1" z3="3.317763919861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248304584394e0" y3="1.913032148270e1" z3="2.733513072608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.454675356672e-2" y3="1.972400667787e1" z3="-1.309721234809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.430038467201e0" y3="1.707131297948e1" z3="-5.950777473080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.140840314108e0" y3="1.772409586447e1" z3="-4.220582375672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216517687440e0" y3="1.911389693407e1" z3="-2.661706458155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473689620907e0" y3="1.976377653284e1" z3="-3.068271674847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.876529395995e0" y3="1.704427714702e1" z3="3.275977376656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694215024766e0" y3="1.773425532652e1" z3="-1.087572217869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707032102969e0" y3="1.911139262145e1" z3="-2.836278509053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904354727629e0" y3="1.973402493217e1" z3="-2.081732549894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.320408628313e0" y3="1.701001898098e1" z3="2.451285246554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.098069487255e0" y3="1.774019312143e1" z3="3.219643878757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133919997952e0" y3="1.910371446344e1" z3="-2.606984622511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.348869822111e0" y3="1.975606716229e1" z3="-3.250246980285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824378408319e0" y3="1.707856081538e1" z3="-5.685240815923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540307435826e0" y3="1.772182853566e1" z3="-5.210679968897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585572913272e0" y3="1.911100055383e1" z3="-3.279293008569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836300823681e0" y3="1.976309314383e1" z3="-2.349174111581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234094210721e1" y3="1.701927885817e1" z3="2.455402886709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110991608682e1" y3="1.771906354840e1" z3="-4.582281333665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108201831506e1" y3="1.910703200981e1" z3="-3.444070319382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229716509089e1" y3="1.974957235099e1" z3="-2.598419463490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477341722297e1" y3="1.704402872363e1" z3="3.005567819996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356123657306e1" y3="1.775543887239e1" z3="3.035962629739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351121203927e1" y3="1.910215644881e1" z3="-1.721336359785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473225904090e1" y3="1.979353460389e1" z3="-4.043545769780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721675073746e1" y3="1.707274284070e1" z3="-5.306693408868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597399964343e1" y3="1.772980803461e1" z3="2.682805775996e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594923603978e1" y3="1.913511462703e1" z3="-2.644418079553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722507382964e1" y3="1.977019698092e1" z3="-5.207503966409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965634677332e1" y3="1.706500561030e1" z3="1.851212747140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845570231234e1" y3="1.773012749714e1" z3="9.873105813611e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115985223e1" y3="1.909592025901e1" z3="-2.795250647888e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964058973399e1" y3="1.967434956394e1" z3="-2.640735640529e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.679447123652e-1" y3="1.633260990712e1" z3="-1.827072453341e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.375708046581e0" y3="1.685676641180e1" z3="-1.851006308930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.311935549976e1" y3="1.678466608448e1" z3="-1.856627752282e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.251923994851e0" y3="1.434478448209e1" z3="-1.727934561313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.010526903060e1" y3="1.430242008537e1" z3="-1.767901872779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.707000425189e1" y3="1.415825938598e1" z3="-1.749319014862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.597035063156e-1" y3="9.882475704863e0" z3="-1.196417789415e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.143400965029e0" y3="9.641209812535e0" z3="-1.201153788863e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.420185537158e1" y3="9.915860910879e0" z3="-1.137672733787e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.700362910787e0" y3="7.961773052251e0" z3="-1.214826814175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.086539898764e1" y3="8.038228374987e0" z3="-1.186507220004e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.801506131622e1" y3="7.260463636884e0" z3="-1.233104234352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.744918182175e0" y3="2.715520368588e0" z3="-9.815771559840e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.730864286254e0" y3="2.827963395231e0" z3="-1.118555267806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.359933377249e1" y3="3.210232574385e0" z3="-1.250844020275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.140459779588e0" y3="1.338704917930e0" z3="-1.286938163068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.593415730102e0" y3="1.310392028442e0" z3="-1.268363307823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.676135183032e1" y3="8.030684613316e-1" z3="-1.168390122904e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0534,-.1773,-.068;-1.1628,.6268,-.0767;-.9112,2.0412,.1044;.2263,2.9426,.2275;2.5514,-.1615,.2861;1.1996,.6079,.3227;1.4003,2.113,.2495;2.5395,2.9099,.2283;4.9394,-.0856,-.0265;3.7698,.5999,.2189;3.7038,2.1228,.1025;4.8792,3.053,.1097;7.3678,-.1244,-.0546;6.1661,.607,-.0893;6.3772,2.0314,.2063;7.5014,2.9244,.2707;9.9313,-.1581,.2828;8.5394,.63,.304;8.6962,2.1284,.2118;9.8523,2.9086,.1831;12.3132,-.1093,-.0246;11.1428,.5772,.2437;11.029,2.1041,.1092;12.2749,2.8876,.2336;14.7496,-.0763,-.0711;13.5304,.5812,-.0795;13.5031,2.0061,.3405;14.6593,2.9579,.2087;17.4154,-.1241,.1746;15.8107,.8211,.2303;15.9291,2.2509,.2424;17.1918,2.8314,.159;19.6828,-.0985,-.0141;18.6078,.6716,.2445;18.4187,2.1293,.1003;19.5276,3.1033,.1007;.0004,4.2956,.0982;-1.2107,4.9645,.083;-1.1864,6.3309,-.0145;.022,7.0415,-.0617;2.4014,4.2699,-.023;1.1685,4.9722,-.0062;1.2315,6.3176,-.017;2.3815,6.9803,.2571;4.8488,4.4998,.2465;3.6166,5.0407,-.0599;3.6277,6.3604,.1966;4.9587,6.9835,.2846;7.3714,4.29,.1357;6.1515,4.9607,.1017;6.1487,6.3337,-.0174;7.409,7.0394,-.0715;9.7922,4.2656,-.0227;8.5434,4.9582,-.0111;8.6008,6.3241,-.0528;9.765,6.9406,.2954;12.2465,4.3369,.204;11.0299,4.9773,-.048;11.0368,6.3235,.1865;12.298,7.0168,.1982;14.7419,4.3761,.2161;13.5196,5.0077,.1516;13.5001,6.3519,-.015;14.7663,6.9923,-.0225;17.2286,4.2339,-.0163;15.916,5.0264,-.0439;16.0312,6.3486,-.0921;17.0641,7.2187,.2551;19.5791,4.5708,.2577;18.3132,5.124,-.0949;18.5627,6.4215,.1903;19.8205,7.1015,.2709;-.0805,8.3637,.286;-1.2709,9.2179,.1672;-1.2983,10.6938,.182;-.0907,11.4479,.2223;2.5502,8.4271,.0774;1.0543,9.2303,.1631;1.202,10.7791,.2831;2.4537,11.4166,-.1057;4.8142,8.4262,.107;3.6948,9.3493,.295;3.6709,10.6856,-.0575;4.9467,11.4483,-.0488;7.4316,8.3788,.314;6.2592,9.3206,.155;6.0965,10.81,.2965;7.3614,11.4524,.175;9.9199,8.4212,.1634;8.5316,9.3035,.0931;8.6146,10.7316,.1693;9.8019,11.4167,-.0055;12.2328,8.4591,.1009;11.1159,9.3487,.3019;11.0838,10.708,-.0769;12.2873,11.4219,-.0902;14.8489,8.3398,.2732;13.6762,9.1641,.1423;13.5207,10.8522,.2854;14.7837,11.4967,.2416;17.1629,8.648,.2788;15.9484,9.2726,.1121;16.0037,10.7136,.134;17.2281,11.4008,-.0267;19.6482,8.5095,.1354;18.4468,9.2681,.163;18.4473,10.6528,-.0306;19.6526,11.4008,-.031;-.02,12.8316,-.0481;-1.2919,13.5095,-.019;-1.3076,14.8698,.2534;-.1279,15.6538,.0926;2.4914,12.7721,.2276;1.2424,13.4584,.271;1.2858,14.8778,.1525;2.4756,15.6576,.3293;4.8881,12.8205,-.0274;3.7062,13.4725,.2944;3.7155,14.8837,.3336;4.917,15.6159,.2034;7.3837,12.8332,-.03;6.1104,13.5065,-.0167;6.1173,14.8899,.1438;7.3621,15.5531,.2962;9.8336,12.7605,.2716;8.6221,13.479,.2097;8.5913,14.88,.3138;9.7948,15.6414,.2815;12.2482,12.8272,-.0271;11.0103,13.4452,.2893;11.0082,14.8591,.2931;12.2857,15.5835,.2575;14.768,12.8556,-.0956;13.4862,13.5143,-.0159;13.5124,14.8874,.1654;14.7407,15.6201,.1866;17.2503,12.7805,.2442;16.0126,13.5129,.2247;15.9782,14.9296,.3391;17.2171,15.6446,.2828;19.6217,12.7815,-.0322;18.4575,13.4758,.2847;18.4503,14.9108,.3175;19.648,15.6444,.1597;-.0996,17.0863,.2554;-1.2902,17.8018,.3318;-1.2483,19.1303,.0273;-.0245,19.724,-.0131;2.43,17.0713,-.0595;1.1408,17.7241,-.0422;1.2165,19.1139,-.0266;2.4737,19.7638,-.0307;4.8765,17.0443,.3276;3.6942,17.7343,-.0109;3.707,19.1114,-.0284;4.9044,19.734,-.0208;7.3204,17.01,.2451;6.0981,17.7402,.322;6.1339,19.1037,-.0261;7.3489,19.7561,-.0325;9.8244,17.0786,-.0569;8.5403,17.7218,-.0521;8.5856,19.111,-.0328;9.8363,19.7631,-.0235;12.3409,17.0193,.2455;11.1099,17.7191,-.0458;11.082,19.107,-.0344;12.2972,19.7496,-.026;14.7734,17.044,.3006;13.5612,17.7554,.3036;13.5112,19.1022,-.0172;14.7323,19.7935,-.0404;17.2168,17.0727,-.0531;15.974,17.7298,.0027;15.9492,19.1351,-.0264;17.2251,19.7702,-.0521;19.6563,17.065,.1851;18.4557,17.7301,.0099;18.4312,19.0959,-.0028;19.6406,19.6743,-.0264;-.4679,16.3326,-1.8271;6.3757,16.8568,-1.851;13.1194,16.7847,-1.8566;2.2519,14.3448,-1.7279;10.1053,14.3024,-1.7679;17.07,14.1583,-1.7493;.4597,9.8825,-1.1964;7.1434,9.6412,-1.2012;14.2019,9.9159,-1.1377;3.7004,7.9618,-1.2148;10.8654,8.0382,-1.1865;18.0151,7.2605,-1.2331;-1.7449,2.7155,-.9816;5.7309,2.828,-1.1186;13.5993,3.2102,-1.2508;2.1405,1.3387,-1.2869;9.5934,1.3104,-1.2684;16.7614,.8031,-1.1684;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="22">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.337156938219e-2" y3="-1.772935694970e-1" z3="-6.799326116073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162820431052e0" y3="6.268335614384e-1" z3="-7.669927410013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.112473476335e-1" y3="2.041246925005e0" z3="1.043927656207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.262961222657e-1" y3="2.942571865643e0" z3="2.275205240071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.551428819717e0" y3="-1.615373957467e-1" z3="2.860606158506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199649327980e0" y3="6.079340099388e-1" z3="3.227147018149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.400285788794e0" y3="2.112967984579e0" z3="2.494773398561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.539545934872e0" y3="2.909885699755e0" z3="2.283231302120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939431667308e0" y3="-8.558640960422e-2" z3="-2.653909381616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.769809765647e0" y3="5.999375972018e-1" z3="2.189182086253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703775404568e0" y3="2.122797256288e0" z3="1.025099511688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.879190820357e0" y3="3.053037809009e0" z3="1.097489615090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367808607064e0" y3="-1.244257084273e-1" z3="-5.456753829559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166079748310e0" y3="6.070016742640e-1" z3="-8.929236443186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.377226850570e0" y3="2.031380419957e0" z3="2.062690049180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.501426574539e0" y3="2.924433970015e0" z3="2.707344330441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.931280563372e0" y3="-1.581064477109e-1" z3="2.828431516779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.539402292511e0" y3="6.299919199155e-1" z3="3.040237926729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.696248174859e0" y3="2.128444534525e0" z3="2.118022300340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852271655200e0" y3="2.908638238756e0" z3="1.831273651723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231319083521e1" y3="-1.093028212896e-1" z3="-2.464790706639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114280072440e1" y3="5.771695649408e-1" z3="2.437099882732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102897941387e1" y3="2.104110623047e0" z3="1.092226016343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227486870545e1" y3="2.887630980630e0" z3="2.335660857393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474958761438e1" y3="-7.627161906784e-2" z3="-7.111733863310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353040179860e1" y3="5.811880472883e-1" z3="-7.949754133204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350307072725e1" y3="2.006073472482e0" z3="3.405319115458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465934755500e1" y3="2.957872797092e0" z3="2.087241280030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.741539889198e1" y3="-1.240934758060e-1" z3="1.745731615085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.581066758889e1" y3="8.210755296417e-1" z3="2.302794160574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592912596680e1" y3="2.250857088293e0" z3="2.423612307005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719179273931e1" y3="2.831358520238e0" z3="1.589615429794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968284129350e1" y3="-9.845466848350e-2" z3="-1.409105734944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860781615879e1" y3="6.715697756080e-1" z3="2.444747458235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841865456549e1" y3="2.129331386384e0" z3="1.003016133631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.952758074397e1" y3="3.103276124404e0" z3="1.006634860647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.077180112104e-4" y3="4.295645206995e0" z3="9.815008135025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210652289403e0" y3="4.964511970516e0" z3="8.303548148494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186411886884e0" y3="6.330862914672e0" z3="-1.453794490836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.204907919456e-2" y3="7.041469313141e0" z3="-6.170113731513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.401378664284e0" y3="4.269914161229e0" z3="-2.304428450062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168525170609e0" y3="4.972234593387e0" z3="-6.183467409558e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231537186726e0" y3="6.317603207098e0" z3="-1.702316348964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.381547953765e0" y3="6.980328581815e0" z3="2.570864774990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.848838481722e0" y3="4.499849016492e0" z3="2.465481839347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.616575097586e0" y3="5.040688623096e0" z3="-5.985195184467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.627672513702e0" y3="6.360407675892e0" z3="1.965761696186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958746948706e0" y3="6.983450689443e0" z3="2.846385935193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371378152988e0" y3="4.289966715620e0" z3="1.357432233329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151498348423e0" y3="4.960675791532e0" z3="1.017268617027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148712724823e0" y3="6.333722691234e0" z3="-1.743557268331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409035419186e0" y3="7.039384871246e0" z3="-7.150981623315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792174041876e0" y3="4.265578608182e0" z3="-2.273604839268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.543406632347e0" y3="4.958173246648e0" z3="-1.112630408642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600811039845e0" y3="6.324054068682e0" z3="-5.282112170752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.764982613998e0" y3="6.940568885164e0" z3="2.953803591683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224646392139e1" y3="4.336865961059e0" z3="2.039724304246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102994949144e1" y3="4.977320946445e0" z3="-4.800433011227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103675151889e1" y3="6.323498333486e0" z3="1.864944255731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802663195e1" y3="7.016815951987e0" z3="1.982423857273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474189512969e1" y3="4.376063985775e0" z3="2.160773651358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351955668486e1" y3="5.007657193393e0" z3="1.516285844557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350009632482e1" y3="6.351891549420e0" z3="-1.498232453652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476630665451e1" y3="6.992250920748e0" z3="-2.254298822681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722857021026e1" y3="4.233855192879e0" z3="-1.633617139824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591600558401e1" y3="5.026424774608e0" z3="-4.388374774930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603115337263e1" y3="6.348606884385e0" z3="-9.210719483553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.706410142676e1" y3="7.218703319150e0" z3="2.550519101719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.957913704537e1" y3="4.570817443088e0" z3="2.576893315841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.831323758958e1" y3="5.124020404260e0" z3="-9.486000028127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856270383025e1" y3="6.421527043938e0" z3="1.903057843939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982051212062e1" y3="7.101489223831e0" z3="2.709339574003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.053269691650e-2" y3="8.363744443758e0" z3="2.859893495150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270939994861e0" y3="9.217903461966e0" z3="1.671905097751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.298299348374e0" y3="1.069380936121e1" z3="1.819810913044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.074479242073e-2" y3="1.144793744828e1" z3="2.222757604396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.550210640494e0" y3="8.427138618996e0" z3="7.743102936406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.054340938626e0" y3="9.230337674171e0" z3="1.631425009847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201950441094e0" y3="1.077906122696e1" z3="2.831330919253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453734375172e0" y3="1.141659185018e1" z3="-1.057211388901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.814177083378e0" y3="8.426234416614e0" z3="1.069737247918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694775000400e0" y3="9.349253121472e0" z3="2.949780560748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.670946922383e0" y3="1.068558753509e1" z3="-5.748684352656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946695100031e0" y3="1.144833501770e1" z3="-4.876169420798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431616168642e0" y3="8.378813195591e0" z3="3.140038297757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.259216215605e0" y3="9.320638621869e0" z3="1.549638301252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096515526299e0" y3="1.080998523151e1" z3="2.965233580143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361363627525e0" y3="1.145238310904e1" z3="1.750383220738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.919940109905e0" y3="8.421181662039e0" z3="1.633693269247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.531626357999e0" y3="9.303450671387e0" z3="9.308205095515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614604463290e0" y3="1.073160120891e1" z3="1.693161316174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.801890125714e0" y3="1.141668586950e1" z3="-5.479308822149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223277896293e1" y3="8.459120204654e0" z3="1.008789630124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111591111521e1" y3="9.348683220377e0" z3="3.019150139702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108379510681e1" y3="1.070804255570e1" z3="-7.691025726854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228730506673e1" y3="1.142189006921e1" z3="-9.017936127518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484888555109e1" y3="8.339783628887e0" z3="2.731795515556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.367620739753e1" y3="9.164122854920e0" z3="1.422585459963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352067921451e1" y3="1.085216843175e1" z3="2.854179108327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478365600614e1" y3="1.149673118679e1" z3="2.416138879743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716288608153e1" y3="8.648025745814e0" z3="2.788323533766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594835796911e1" y3="9.272581680356e0" z3="1.120912317445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600370099683e1" y3="1.071362077410e1" z3="1.339542055190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722808049970e1" y3="1.140082533436e1" z3="-2.670033864382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964824186505e1" y3="8.509524585994e0" z3="1.354458021744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844684963856e1" y3="9.268081975794e0" z3="1.629947436958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844725174479e1" y3="1.065275012996e1" z3="-3.062568648783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965263400372e1" y3="1.140083157720e1" z3="-3.104915561486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.003231099213e-2" y3="1.283164880371e1" z3="-4.812902819653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.291936849678e0" y3="1.350954497817e1" z3="-1.904316169113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.307633913704e0" y3="1.486975823537e1" z3="2.534338309810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278820135798e-1" y3="1.565377539756e1" z3="9.263282500141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491427935384e0" y3="1.277205626801e1" z3="2.276050700597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242444287386e0" y3="1.345840342916e1" z3="2.709509929177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285759006000e0" y3="1.487784262377e1" z3="1.525111972619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475578059664e0" y3="1.565762779560e1" z3="3.293410123749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888098468084e0" y3="1.282049595660e1" z3="-2.739483890627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706188099617e0" y3="1.347249911017e1" z3="2.944362791573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715473120120e0" y3="1.488369811467e1" z3="3.335781240670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917027019250e0" y3="1.561590218745e1" z3="2.034066791182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383688872841e0" y3="1.283315129973e1" z3="-2.996938985076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.110361923345e0" y3="1.350653432473e1" z3="-1.667519392270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117305805969e0" y3="1.488993279640e1" z3="1.438477164407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362077095597e0" y3="1.555309590565e1" z3="2.962415812647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833614473769e0" y3="1.276050781622e1" z3="2.715892074298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622140194559e0" y3="1.347895568694e1" z3="2.097371451869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591268065058e0" y3="1.488003717276e1" z3="3.138019134018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794768095349e0" y3="1.564139453728e1" z3="2.814934974052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224817120282e1" y3="1.282717141849e1" z3="-2.710742832695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101026638008e1" y3="1.344522365038e1" z3="2.893135717784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100823555944e1" y3="1.485913276359e1" z3="2.931024696422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228566704616e1" y3="1.558346516880e1" z3="2.575006448350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476799331120e1" y3="1.285562699413e1" z3="-9.560618978199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348617959843e1" y3="1.351426037675e1" z3="-1.585679731077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351237731705e1" y3="1.488741047116e1" z3="1.654190836852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474067125637e1" y3="1.562014842385e1" z3="1.865962279573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725027640951e1" y3="1.278045087820e1" z3="2.441940306101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601257560795e1" y3="1.351289063561e1" z3="2.246674591959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597821173738e1" y3="1.492956911531e1" z3="3.391104485703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721708224978e1" y3="1.564461587415e1" z3="2.827988991422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962165976720e1" y3="1.278153909643e1" z3="-3.216852960785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845746599828e1" y3="1.347584343060e1" z3="2.847426173456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845033817434e1" y3="1.491084732996e1" z3="3.174678454521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964802989461e1" y3="1.564439025680e1" z3="1.597397329095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.960263009403e-2" y3="1.708631717815e1" z3="2.553555847132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.290162663525e0" y3="1.780176013563e1" z3="3.317763919861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248304584394e0" y3="1.913032148270e1" z3="2.733513072608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.454675356672e-2" y3="1.972400667787e1" z3="-1.309721234809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.430038467201e0" y3="1.707131297948e1" z3="-5.950777473080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.140840314108e0" y3="1.772409586447e1" z3="-4.220582375672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216517687440e0" y3="1.911389693407e1" z3="-2.661706458155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473689620907e0" y3="1.976377653284e1" z3="-3.068271674847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.876529395995e0" y3="1.704427714702e1" z3="3.275977376656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694215024766e0" y3="1.773425532652e1" z3="-1.087572217869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707032102969e0" y3="1.911139262145e1" z3="-2.836278509053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904354727629e0" y3="1.973402493217e1" z3="-2.081732549894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.320408628313e0" y3="1.701001898098e1" z3="2.451285246554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.098069487255e0" y3="1.774019312143e1" z3="3.219643878757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133919997952e0" y3="1.910371446344e1" z3="-2.606984622511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.348869822111e0" y3="1.975606716229e1" z3="-3.250246980285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824378408319e0" y3="1.707856081538e1" z3="-5.685240815923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540307435826e0" y3="1.772182853566e1" z3="-5.210679968897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585572913272e0" y3="1.911100055383e1" z3="-3.279293008569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836300823681e0" y3="1.976309314383e1" z3="-2.349174111581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234094210721e1" y3="1.701927885817e1" z3="2.455402886709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110991608682e1" y3="1.771906354840e1" z3="-4.582281333665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108201831506e1" y3="1.910703200981e1" z3="-3.444070319382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229716509089e1" y3="1.974957235099e1" z3="-2.598419463490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477341722297e1" y3="1.704402872363e1" z3="3.005567819996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356123657306e1" y3="1.775543887239e1" z3="3.035962629739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351121203927e1" y3="1.910215644881e1" z3="-1.721336359785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473225904090e1" y3="1.979353460389e1" z3="-4.043545769780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721675073746e1" y3="1.707274284070e1" z3="-5.306693408868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597399964343e1" y3="1.772980803461e1" z3="2.682805775996e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594923603978e1" y3="1.913511462703e1" z3="-2.644418079553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722507382964e1" y3="1.977019698092e1" z3="-5.207503966409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965634677332e1" y3="1.706500561030e1" z3="1.851212747140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845570231234e1" y3="1.773012749714e1" z3="9.873105813611e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115985223e1" y3="1.909592025901e1" z3="-2.795250647888e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964058973399e1" y3="1.967434956394e1" z3="-2.640735640529e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.679447123652e-1" y3="1.633260990712e1" z3="-1.827072453341e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.375708046581e0" y3="1.685676641180e1" z3="-1.851006308930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.311935549976e1" y3="1.678466608448e1" z3="-1.856627752282e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.251923994851e0" y3="1.434478448209e1" z3="-1.727934561313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.010526903060e1" y3="1.430242008537e1" z3="-1.767901872779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.707000425189e1" y3="1.415825938598e1" z3="-1.749319014862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.597035063156e-1" y3="9.882475704863e0" z3="-1.196417789415e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.143400965029e0" y3="9.641209812535e0" z3="-1.201153788863e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.420185537158e1" y3="9.915860910879e0" z3="-1.137672733787e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.700362910787e0" y3="7.961773052251e0" z3="-1.214826814175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.086539898764e1" y3="8.038228374987e0" z3="-1.186507220004e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.801506131622e1" y3="7.260463636884e0" z3="-1.233104234352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.744918182175e0" y3="2.715520368588e0" z3="-9.815771559840e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.730864286254e0" y3="2.827963395231e0" z3="-1.118555267806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.359933377249e1" y3="3.210232574385e0" z3="-1.250844020275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.140459779588e0" y3="1.338704917930e0" z3="-1.286938163068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.593415730102e0" y3="1.310392028442e0" z3="-1.268363307823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.676135183032e1" y3="8.030684613316e-1" z3="-1.168390122904e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0534,-.1773,-.068;-1.1628,.6268,-.0767;-.9112,2.0412,.1044;.2263,2.9426,.2275;2.5514,-.1615,.2861;1.1996,.6079,.3227;1.4003,2.113,.2495;2.5395,2.9099,.2283;4.9394,-.0856,-.0265;3.7698,.5999,.2189;3.7038,2.1228,.1025;4.8792,3.053,.1097;7.3678,-.1244,-.0546;6.1661,.607,-.0893;6.3772,2.0314,.2063;7.5014,2.9244,.2707;9.9313,-.1581,.2828;8.5394,.63,.304;8.6962,2.1284,.2118;9.8523,2.9086,.1831;12.3132,-.1093,-.0246;11.1428,.5772,.2437;11.029,2.1041,.1092;12.2749,2.8876,.2336;14.7496,-.0763,-.0711;13.5304,.5812,-.0795;13.5031,2.0061,.3405;14.6593,2.9579,.2087;17.4154,-.1241,.1746;15.8107,.8211,.2303;15.9291,2.2509,.2424;17.1918,2.8314,.159;19.6828,-.0985,-.0141;18.6078,.6716,.2445;18.4187,2.1293,.1003;19.5276,3.1033,.1007;.0004,4.2956,.0982;-1.2107,4.9645,.083;-1.1864,6.3309,-.0145;.022,7.0415,-.0617;2.4014,4.2699,-.023;1.1685,4.9722,-.0062;1.2315,6.3176,-.017;2.3815,6.9803,.2571;4.8488,4.4998,.2465;3.6166,5.0407,-.0599;3.6277,6.3604,.1966;4.9587,6.9835,.2846;7.3714,4.29,.1357;6.1515,4.9607,.1017;6.1487,6.3337,-.0174;7.409,7.0394,-.0715;9.7922,4.2656,-.0227;8.5434,4.9582,-.0111;8.6008,6.3241,-.0528;9.765,6.9406,.2954;12.2465,4.3369,.204;11.0299,4.9773,-.048;11.0368,6.3235,.1865;12.298,7.0168,.1982;14.7419,4.3761,.2161;13.5196,5.0077,.1516;13.5001,6.3519,-.015;14.7663,6.9923,-.0225;17.2286,4.2339,-.0163;15.916,5.0264,-.0439;16.0312,6.3486,-.0921;17.0641,7.2187,.2551;19.5791,4.5708,.2577;18.3132,5.124,-.0949;18.5627,6.4215,.1903;19.8205,7.1015,.2709;-.0805,8.3637,.286;-1.2709,9.2179,.1672;-1.2983,10.6938,.182;-.0907,11.4479,.2223;2.5502,8.4271,.0774;1.0543,9.2303,.1631;1.202,10.7791,.2831;2.4537,11.4166,-.1057;4.8142,8.4262,.107;3.6948,9.3493,.295;3.6709,10.6856,-.0575;4.9467,11.4483,-.0488;7.4316,8.3788,.314;6.2592,9.3206,.155;6.0965,10.81,.2965;7.3614,11.4524,.175;9.9199,8.4212,.1634;8.5316,9.3035,.0931;8.6146,10.7316,.1693;9.8019,11.4167,-.0055;12.2328,8.4591,.1009;11.1159,9.3487,.3019;11.0838,10.708,-.0769;12.2873,11.4219,-.0902;14.8489,8.3398,.2732;13.6762,9.1641,.1423;13.5207,10.8522,.2854;14.7837,11.4967,.2416;17.1629,8.648,.2788;15.9484,9.2726,.1121;16.0037,10.7136,.134;17.2281,11.4008,-.0267;19.6482,8.5095,.1354;18.4468,9.2681,.163;18.4473,10.6528,-.0306;19.6526,11.4008,-.031;-.02,12.8316,-.0481;-1.2919,13.5095,-.019;-1.3076,14.8698,.2534;-.1279,15.6538,.0926;2.4914,12.7721,.2276;1.2424,13.4584,.271;1.2858,14.8778,.1525;2.4756,15.6576,.3293;4.8881,12.8205,-.0274;3.7062,13.4725,.2944;3.7155,14.8837,.3336;4.917,15.6159,.2034;7.3837,12.8332,-.03;6.1104,13.5065,-.0167;6.1173,14.8899,.1438;7.3621,15.5531,.2962;9.8336,12.7605,.2716;8.6221,13.479,.2097;8.5913,14.88,.3138;9.7948,15.6414,.2815;12.2482,12.8272,-.0271;11.0103,13.4452,.2893;11.0082,14.8591,.2931;12.2857,15.5835,.2575;14.768,12.8556,-.0956;13.4862,13.5143,-.0159;13.5124,14.8874,.1654;14.7407,15.6201,.1866;17.2503,12.7805,.2442;16.0126,13.5129,.2247;15.9782,14.9296,.3391;17.2171,15.6446,.2828;19.6217,12.7815,-.0322;18.4575,13.4758,.2847;18.4503,14.9108,.3175;19.648,15.6444,.1597;-.0996,17.0863,.2554;-1.2902,17.8018,.3318;-1.2483,19.1303,.0273;-.0245,19.724,-.0131;2.43,17.0713,-.0595;1.1408,17.7241,-.0422;1.2165,19.1139,-.0266;2.4737,19.7638,-.0307;4.8765,17.0443,.3276;3.6942,17.7343,-.0109;3.707,19.1114,-.0284;4.9044,19.734,-.0208;7.3204,17.01,.2451;6.0981,17.7402,.322;6.1339,19.1037,-.0261;7.3489,19.7561,-.0325;9.8244,17.0786,-.0569;8.5403,17.7218,-.0521;8.5856,19.111,-.0328;9.8363,19.7631,-.0235;12.3409,17.0193,.2455;11.1099,17.7191,-.0458;11.082,19.107,-.0344;12.2972,19.7496,-.026;14.7734,17.044,.3006;13.5612,17.7554,.3036;13.5112,19.1022,-.0172;14.7323,19.7935,-.0404;17.2168,17.0727,-.0531;15.974,17.7298,.0027;15.9492,19.1351,-.0264;17.2251,19.7702,-.0521;19.6563,17.065,.1851;18.4557,17.7301,.0099;18.4312,19.0959,-.0028;19.6406,19.6743,-.0264;-.4679,16.3326,-1.8271;6.3757,16.8568,-1.851;13.1194,16.7847,-1.8566;2.2519,14.3448,-1.7279;10.1053,14.3024,-1.7679;17.07,14.1583,-1.7493;.4597,9.8825,-1.1964;7.1434,9.6412,-1.2012;14.2019,9.9159,-1.1377;3.7004,7.9618,-1.2148;10.8654,8.0382,-1.1865;18.0151,7.2605,-1.2331;-1.7449,2.7155,-.9816;5.7309,2.828,-1.1186;13.5993,3.2102,-1.2508;2.1405,1.3387,-1.2869;9.5934,1.3104,-1.2684;16.7614,.8031,-1.1684;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37453.9852902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35415.0156736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3697141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-153629.6513048</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-24132.2399806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-63.7952803</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36705.9223754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35491.4729021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9163419</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36191.2420857</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35528.4882404</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3727799</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35988.5346265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35577.5051665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9139652</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35904.9878918</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35601.3541828</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1507775</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.2838086</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35620.6217699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3427941</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8550822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35638.3049181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1049741</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.3997529</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35648.0348218</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2801393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.5746775</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35655.0331133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2135164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.7371287</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35662.3155228</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2898347</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.9266006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35666.8873573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2930031</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35752.0241103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35669.1247673</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3020772</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.1702704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35673.3318704</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3137344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35752.7190690</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35673.8863566</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3080061</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.8775623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35676.9652765</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2506123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.0142095</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35677.9125593</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2970410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8393774</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35682.6341918</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2073358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.9624597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35684.2376289</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2756997</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8002890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.2378479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2274694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.5944305</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35693.8467964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2980612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7527704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35697.5331390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3054304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.4679759</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35703.3004755</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2717883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.7803501</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35702.5574384</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2724500</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.0554981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.3581930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2639447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8031091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.2492415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2578828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1072379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35714.3364185</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1635246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.5384032</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35716.4963266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2556802</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.7733899</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35718.6651175</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2062742</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8138295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.5219723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2375097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.2071851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35722.2623635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2247041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.1315033</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.3807536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2957133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.9314591</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35724.7340182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1987526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.4791882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.6690270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1406057</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.2315872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35727.8583055</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2194165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0167633</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35731.4409568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2254263</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.5733029</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35732.6033009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2362484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.1934038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35732.7055384</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1945073</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.5901905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35735.7106201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2631203</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.5155075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35735.3333692</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2071868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7086045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35738.7589348</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0586229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.9654503</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35737.6507202</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2187699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.8250523</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35740.4799963</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1777186</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8786088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35741.6328403</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2281298</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9078394</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35742.3730209</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1901662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.8740933</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35744.0676035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2498738</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.6409093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35743.5423134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1755253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.8141358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35745.2396967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1052258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.4427895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35745.2520079</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1843498</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2021572</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35746.6210653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1592337</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9924117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35747.3374195</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2211163</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8329281</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35747.5519053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1933309</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2179124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35749.2136436</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2386895</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2219102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35749.4627917</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2012168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0333642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35750.3189565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1291229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3375488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35750.1957563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1864088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.7180514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35750.1520669</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1777690</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2094194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35751.3292427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2109283</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.4557435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35751.8141620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1588226</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.3930297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35752.1602217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2451660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.9967771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35752.6653090</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1866119</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5211139</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.0806999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1278926</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.0022298</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.2680614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1761603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.0729206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.9144400</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1655480</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2868062</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3363795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2095096</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9684923</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.6196109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1660602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.4104835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.0372461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2570785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5714033</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3907594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1737647</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0253394</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.7457488</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1152541</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8455220</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.9601582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1700106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.6253033</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.4479713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1556114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0013498</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.8150843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2038872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8837626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.0152794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1609809</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.2640614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.3084349</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2664573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.4500791</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.6412540</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1627823</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.5138198</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.9126887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0869571</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.6859645</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.1132868</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1710607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.9965575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.4452598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1574544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6364863</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.7380363</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1906903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.6105958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.9321214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1736307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.0726779</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.2125624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2697984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8672335</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.4094330</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1647649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4198734</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.6741858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0733559</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.8288257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.8079926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1680882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7718624</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.0887091</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1439334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2381107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.3147536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2026160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.7804435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.4897843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1707000</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.2904604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.6761034</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2646960</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.2005921</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.8601855</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1223369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.3661056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.0842066</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0943619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4454835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.2330992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1494336</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.7173029</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.4101196</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1520680</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5748461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.5838655</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1975486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7503649</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.7159243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1876780</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0971686</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.9338911</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2660479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2418022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.0406739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1766162</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7340266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.2639922</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0484875</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4165543</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.3264032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1705605</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2096762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.5262227</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1400766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3051180</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.6773755</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1942086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2844496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.7919043</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1684969</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.1582623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.9409146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2491556</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.8774315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.0694123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1091487</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4083916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.1996109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0879206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4037946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.3208827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1554700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2704346</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.4213316</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1565475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5047561</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.5668070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1852191</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.3796069</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.6683224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1608421</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5111597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.7679076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2618103</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.7048405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.8425387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1168934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4469920</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.9537478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0900504</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.0761177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.0322070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1603323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.4724019</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.1825840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1713473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.9122866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.3227425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1690753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0108251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.3373280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1671619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4470260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.4681092</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2484825</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.3486471</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.5276908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1429476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5577449</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.5755807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1226760</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4719830</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.6679370</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1759021</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.1936606</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7898862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1428334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4111174</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9192986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1729463</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.1885003</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9156669</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1589586</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8560153</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0098844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2537374</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9624508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0298385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1246831</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8062339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0818254</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1193467</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.5664148</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1653271</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1607944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.1270423</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2587816</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1505005</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3117139</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3585427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1540354</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.4426575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3188703</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1652136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2886208</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.4158352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2517185</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.8595133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.4641958</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1728851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1915763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.5621765</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1171750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3088901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.5740534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1698584</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1488651</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.6507393</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1015351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8593048</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.7015677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1882897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.2744716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.7461181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1591733</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4440174</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.8109546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2402556</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4007097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.8521282</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1133048</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2473718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.8717871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0938485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.9720055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.9234089</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1580019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.7089746</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.9857245</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1663493</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9356977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.0825665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1714440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7226961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.0662556</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1612278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9580165</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1277828</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2518888</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1677741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1494427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1009078</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0880871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1585730</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0984944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.0047227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.2007908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1539210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.8846387</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.2575074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1736686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0720119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.3507310</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1680860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2535576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.2988510</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1668271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6652514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.3762280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2421660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.0240582</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.3965551</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1285800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8714905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.3999526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1064711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0650111</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.4234928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1599627</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.3766692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.4762304</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1559214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7413320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5743062</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1630444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.1519570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5110431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1592440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2012748</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5698480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2509356</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0233464</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5539856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1080755</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5082208</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5665216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1218156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3067489</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5838457</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1610471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.8033740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6344551</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1429833</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2648723</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6986839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1567781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7222343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6202248</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1710949</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5856517</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6659217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2579649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4852388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6876087</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1529089</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2685662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.7473074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1119873</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5749446</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.7125118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1711778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2918332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.7570003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0893417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3966087</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.7760912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1915538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.2537895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.7789664</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1654954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9894972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8234894</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2449081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0670995</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8164343</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0942099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6512849</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8022709</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1037617</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8726865</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8119758</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1623583</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.9925280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8633840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1662929</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5481769</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9343955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1765011</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6484592</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8857809</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1710123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9553498</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9311995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2458472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2958958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9437649</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1107497</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1284903</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9065679</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0935300</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.8513431</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9320948</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1527988</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.0225279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9821440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1697201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6261471</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0415322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1775363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7041258</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9869517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1599983</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8914302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0268841</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2455367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2067642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0274450</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1211524</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8622551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0083043</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1070643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6436659</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0194800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1539393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.2850206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0545651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1631977</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3062665</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1295947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1704036</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2982371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0490938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1551638</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1803947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0799316</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2492048</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.3835511</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0835842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1195414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5691636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0831713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1233752</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2652263</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0789552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1642491</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.0497319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1079698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1327785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7749675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1622341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1781024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4372274</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1058993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1557750</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.001615</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.792166218092e0 5.092731291577e0 1.430047134286e0 1.727743584292e0 -1.782955266341e0 1.118392078655e0 -3.191358743303e0 2.315457096048e0 -3.186229371079e0 -2.626237847901e0 -5.464768132885e0 6.287417595478e-1 -2.484223837570e0 2.852206177819e0 1.390702238321e-1 4.938238180709e0 -4.884652630096e-1 -2.267993395389e0 -3.236141026680e0 -6.673192905254e-1 -5.386263132480e-1 1.452455144179e0 -1.802929614999e0 5.912185040423e-1 3.439979765571e-1 -1.412534063056e-1 1.386950513689e-1 -1.475283742385e0 2.709701488108e0 5.472422470796e-2 2.102447802211e0 4.284528046930e-1 1.497911481809e0 2.296614520199e0 -4.670685938287e0 -2.691257650027e0 -8.351054346835e-2 2.508986147048e0 8.656091267800e-1 1.500315399297e0 9.403919892469e-1 1.342482836834e0 -4.886201421817e0 3.573464667202e0 -3.294053776661e0 3.623405775207e-1 -4.593939086538e0 8.559066259649e-1 -3.432783362917e0 2.487433562206e0 1.736088156233e-1 5.011325494535e0 
-7.557410618636e-2 -2.078732642555e0 -3.195957164051e0 -2.152222379093e-1 9.192758804855e-1 1.723848345418e0 -2.266268366265e0 2.110502486019e-1 -2.106901139858e-1 2.077925671546e-1 2.899498371361e-1 -1.739311049000e0 2.722550391170e0 -1.104233339799e-1 3.647196401955e0 5.945746119260e-1 1.923700658836e0 -1.664092328248e0 -3.461265646770e0 5.521316816596e-1 -1.000176634238e0 1.202664320470e0 8.220441195164e-1 -3.011468566296e-1 3.116115414305e0 1.751924001892e0 -8.593658753264e-1 3.339535525337e0 -2.489525490192e0 1.703887262394e0 -3.063773693911e0 -9.737828893702e-2 -5.208233455762e0 5.124784870037e0 -2.573710879906e0 6.483987078681e0 -2.082218848762e0 -3.428241427201e0 -2.395360375504e0 -2.334543611386e-1 1.151448504893e0 3.555838937336e-1 7.305658127280e-1 1.520250514709e-1 3.907247285132e0 1.610681653231e-1 -1.562169100453e-1 -3.217705385291e0 2.208377010839e0 -2.874742462427e-1 1.617415901279e0 2.360222384946e-1 2.220439796402e0 6.360484458276e-1 -2.671505909902e0 -1.823224205207e0 -5.758907420583e-1 
-2.057729001611e0 6.128657714949e-2 -1.876130098293e0 5.734739202759e-1 1.887314186254e-1 9.577974673186e-1 3.334364856194e0 4.875909543709e-1 -6.571286582294e-1 6.981098618428e-1 1.038712887276e0 1.214173567191e0 8.220619275993e-1 4.938003512717e-1 3.472232007254e0 -1.589841242363e0 -5.028017948041e-1 -7.024869568275e-1 2.954425548096e0 3.374355492488e-1 2.109073431031e0 3.034296376138e0 9.150901888840e-1 1.289194961561e0 -5.165701664070e0 -4.196075458415e-1 -3.729089345774e-1 -1.700159617285e0 1.406909719934e0 1.735416420983e0 8.671470269120e-1 5.901733507525e-1 -1.766322086426e0 1.610206212793e0 5.152197464280e-1 -7.214375597247e-1 -1.608584235060e0 1.154143930523e-1 -1.674717203536e0 1.076946271893e0 2.074929806821e-1 5.864257079299e-1 2.729992660603e0 9.711220803696e-1 -2.036062389840e0 1.940024236900e0 1.520793982417e0 -3.614828079941e-3 5.870523307743e-1 3.133400251657e-1 3.154124816357e0 -1.094080770373e0 -5.280208310334e-1 -3.708037335889e-2 1.152161694419e0 6.351682217966e-1 2.478969454990e0 
2.525849663307e0 8.608853533705e-1 9.943278444108e-1 -2.170316374045e0 -5.742525367290e-2 2.585152186969e-1 -1.561161550462e0 1.088540815683e0 5.335277553602e-2 6.753293940996e-1 4.434295113876e-1 -1.030430803593e0 1.822398585692e0 6.503037670987e-1 -1.600661593128e0 -1.008329830061e0 4.185775442544e-1 -2.170122464372e0 -4.286400730324e-1 7.286193509812e-1 1.252854391198e-1 1.870118568660e0 9.348336000018e-1 7.629750429221e-1 1.859381618785e0 6.422778057557e-1 -3.316320198472e0 3.058114365272e0 -1.755514545340e-1 5.191554866667e0 -5.280646886429e0 3.104375661553e-1 -3.260341003852e0 3.534540755834e0 7.712474125350e-1 7.475379981112e0 -1.165186122019e0 -2.849344886759e0 -2.477822014059e-1 -6.773368162401e0 -1.016663129665e0 2.844984029524e0 -4.448077170224e0 2.163255160775e0 -5.725670693830e0 6.528963350482e0 -2.578898995331e0 -2.727699407615e0 2.304785514072e-2 -2.909715297440e-1 -6.787958050416e-1 3.161696968038e0 9.877070665180e-2 1.550557392205e-1 -1.413457319752e-1 1.184863002684e0 1.772956415436e0 
-1.425298823710e0 1.289330614346e-1 1.234075447774e0 7.775886350885e-1 -1.190096931289e-1 -2.825447945235e0 2.397342292685e0 -1.043234928707e0 3.870971639687e0 1.555214409625e0 -3.945046145898e0 -8.924251233375e-1 -2.936528898016e0 -2.313723221136e0 -1.173469237072e0 -1.006469499728e0 2.586276099379e0 2.801577540721e0 2.431277640756e0 -1.736362591111e0 -9.418337189529e-1 -2.379029089636e0 7.094210727883e-1 1.459162033236e0 1.107164010259e-1 9.581177660239e-1 -2.695659128825e0 -3.074420870783e0 7.914204195418e-1 -7.876342026776e-1 2.803408615679e0 1.508302392657e-1 -1.820330441833e0 -1.997808843921e0 -3.630908572502e0 2.237715881395e0 -1.986634331532e0 3.825683590041e-1 4.664652751492e-1 3.620732203668e-1 3.373325309931e-1 -1.101930670364e0 2.411992410891e0 -3.080511491133e0 3.092353038406e0 -2.919308801012e0 -4.301836054107e-1 -1.384475917692e0 -7.579274136974e-1 5.951724648381e-1 1.822539565265e0 -2.380482096786e0 9.961639184184e-1 3.496219277093e0 1.398773090770e0 3.532232975628e-1 -6.002801071850e-1 
-1.934410974791e0 -1.973960463849e-1 -1.361089220592e0 -1.211584408821e0 1.620894912098e0 6.045005984964e-2 6.138158573921e-1 9.990112107296e-1 -6.354625310813e-1 3.150501410526e0 -1.351348377387e-1 -3.426325093636e0 2.977431812105e0 -2.940174182682e0 1.557660760562e0 -5.265488172434e0 -1.917870415724e0 9.808869837276e-1 2.855186889484e-1 -6.000886849087e-1 3.339947201493e-1 -3.921174376714e-1 1.263993494853e-1 1.626173354323e0 -1.361956900598e-1 2.114844544297e0 -1.141004560456e0 4.451872068471e-1 3.016038482947e-1 -5.733933984298e-1 -1.551860241839e0 1.242182450907e0 1.315543046163e0 4.124469283099e-1 1.096911938955e0 -1.287109752769e0 -2.955784626342e-1 -5.248708042864e-2 -3.537446162699e-1 4.930970282226e-1 1.903456495215e-1 -9.938551333764e-1 -2.265102050271e0 7.269979657541e-2 -3.536203929848e-1 -9.033152722947e-1 2.294120570270e0 1.538730295498e0 -3.374418983967e-1 3.491879843892e-1 1.232778201870e0 1.728302025792e0 -1.575052915473e0 3.733486438367e0 -1.547732664738e0 -1.298974819371e0 
-1.415265773678e0 -2.341538934321e-1 -7.588344257973e-1 -8.058663288675e-1 1.441103174572e0 -1.589913473165e0 -2.670574157641e0 1.871357788587e0 -1.741854296729e-1 4.677662792971e-2 -2.099252249828e-1 -1.951414191476e0 1.083568761348e0 1.228842370149e0 3.717325715527e-1 -1.893323625341e-1 1.345360619660e0 -9.655585233574e-1 -8.115527997486e-1 1.913746964054e0 2.539166125656e-2 -9.257926339988e-1 -7.222235817891e-2 1.258237871371e0 -5.644290740915e-1 -1.955309952293e-1 1.354713081030e0 1.226928105123e0 3.808801414734e-1 -6.959795568692e-2 8.088911924971e-1 5.165430210295e-1 3.481213829537e-1 -3.546010837037e-1 1.581326363643e0 -3.501665532390e-1 -2.017963359355e0 4.584643727692e-1 -6.769708128781e-1 -8.239043834733e-1 5.560354696690e-1 -2.012346524144e-1 -6.469930878507e-2 1.324877503290e0 3.475959089950e-2 9.895820590905e-1 2.259684872849e-1 -1.183049482048e0 6.158592864005e-1 -4.731435785088e-1 5.713691980303e-1 2.310503872624e0 1.968159721048e0 -1.212774536364e0 1.478110739338e0 2.940756711748e0 
8.648158205690e-2 -1.425476986847e0 -2.126047667169e-1 3.660011405459e-1 2.626944356882e-1 -3.631889885692e-1 2.563079739274e0 9.584018679131e-1 7.769706255015e-2 -2.044235969504e-1 -2.324504656082e-1 1.086025541076e0 5.522234892972e-3 7.428391324932e-1 -2.227514681554e-1 1.431569514349e0 -1.689274017596e0 5.922564074925e-1 -8.318927383604e-1 -4.754257208684e-1 1.955620768772e-1 -1.467477974809e0 5.022618666813e-2 6.813846556442e-1 -9.386497333520e-1 -1.562569348405e-1 4.819607309929e-1 -9.381980882141e-1 8.322204207220e-1 1.636985571862e0 7.388232612288e-1 -1.848994613052e-1 1.435078157070e0 -6.009453215320e-1 -7.807200447720e-1 8.032554416562e-1 -5.296453674565e-1 -1.322349172592e0 -8.781630152246e-1 1.610990754498e0 1.672581264528e0 -1.769808873456e0 -1.507967364082e0 1.041914338885e0 -2.608561783439e0 -6.622165120717e-1 1.757515905550e-2 -2.215236435849e0 7.009847973905e-1 2.198412633940e0 2.620813188363e0 -3.584320727797e-1 -1.152642335074e-1 -2.998283284865e0 1.958531797453e0 2.059473495577e0 
-6.179927344978e-1 6.137767078652e-1 2.329361459798e-2 -1.971351816042e0 -2.136324382421e-1 -2.428597306212e-1 1.422821135771e0 9.255978719567e-1 4.573603234744e-2 -1.174497368581e0 -1.319529806382e0 -1.171485358642e0 -1.838158083321e0 7.553504445195e-1 -1.284941439180e0 -1.299802407669e0 -5.309313527701e-1 1.672189902309e0 4.321575266336e0 -5.113804900356e-1 9.904924137053e-1 -1.007438597354e0 -1.248426588886e0 8.554878142158e-1 -1.084452365210e0 -1.398048839040e0 -3.917960326967e-1 -1.894209538036e0 1.156215397922e0 1.126812796068e0 1.091677305744e0 -3.746220640267e-1 -2.602264799291e-2 -3.370486393762e0 1.580893484362e0 1.319544757287e0 -1.207362011464e0 7.925749834539e-1 -2.696414322446e-1 -9.369719632828e-1 -3.174707736398e-1 5.311896003738e-1 7.643575984128e-1 7.750282131364e-1 -1.564822286047e0 -9.249633538251e-1 -1.382911848364e0 -1.074942141617e0 -1.383120788038e0 7.236393522950e-1 -7.080411736643e-1 -1.492351218377e0 -4.842166091527e-1 -2.988130186456e-2 2.297140104717e0 -3.871018527352e-1 
1.348944726552e-1 -1.002678514859e0 -1.117975902503e0 -6.065861398593e-1 -1.779540915248e0 -8.457076334998e-1 1.100438379079e0 -2.882957018503e-1 7.870802213633e-1 5.244867235340e-1 1.397453624772e0 -4.411021572230e-1 -2.190445883878e-1 -3.406250303012e0 1.717672039667e0 8.934679560075e-2 -1.618869663094e-1 6.552757783243e-1 2.070197356349e0 -6.033820099718e-1 -3.086988567466e-1 -1.051671288585e0 1.090622194064e0 8.225539148075e-1 -7.350087962326e-1 -1.481012647174e0 2.263953514750e-1 -1.440789174203e0 -1.740008331678e0 -2.582671076693e-1 -1.393203769685e0 -1.202999426026e0 -1.925445997810e-1 7.499567767951e-1 8.452439601538e0 -2.821576385766e-1 7.797052879379e-1 -6.347427238684e-1 2.452554236649e0 3.212647024969e-1 2.386111326141e-1 1.054734464870e0 -2.939907211532e-1 2.311378334507e-1 4.749328082241e-1 -7.660355652499e-1 2.572415227929e-1 7.983467361524e-1 2.267669279500e-1 1.608242938780e-1 -1.067402785251e-1 -2.892711366592e-1 -2.255329269835e-1 7.383253530755e-1 3.854833529057e0 -7.567704195003e-1 
5.636563017665e-1 -1.890467928089e0 -2.467652668419e0 -6.850175763449e-1 -4.077993313810e0 -1.367330561697e0 1.212268492908e-1 -2.708827177992e-1 2.727712745486e0 -1.416470368071e0 -2.106963921517e0 2.801678465480e0 -1.644460039972e0 -1.138097665703e0 -2.041962401705e0 1.588986662946e0 5.323651139000e-1 -7.523603563626e-1 1.262621471609e0 -1.411270018875e0 -2.108760492113e0 1.729464567122e0 1.364886649180e0 -2.693964463451e0 -1.573081439259e0 -2.561379520531e0 7.438138201345e-2 -3.754519504126e-1 -2.381273352050e0 -6.548009404992e-1 -1.779687262454e0 -9.432223851944e-1 -3.389618016999e0 1.749146780182e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.153962365095e-1 4.559598843142e-2 -1.297353811384e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.452439601538e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.856792463739e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.452439601538e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001922425274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907260844198e-1 5.119203161475e-1 4.282669735338e-1 7.431427185496e-1 4.863774892974e-1 5.222927699958e-1 1.919695854624e-1 4.594228677039e-1 5.180928582178e-2 4.002872848515e-2 5.403629185342e-3 2.620447173048e-2 4.435750494096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974904924216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.210375318453e-1 5.016998862982e-1 4.488422190405e-1 7.551987103717e-1 4.576314854459e-1 4.821767147880e-1 1.600018383614e-1 4.860047349648e-1 4.676959787908e-2 3.159285787107e-2 4.055037066881e-3 3.360375958424e-2 4.629055069877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980834196946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.355690157168e-1 5.324155325705e-1 4.240268974228e-1 7.762572629035e-1 4.603055336300e-1 4.692059329025e-1 1.817100801170e-1 3.625594490390e-1 5.465612098087e-2 5.546363116796e-2 3.271618506773e-2 4.410488994515e-2 5.184366548189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012472989021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044661993717e-1 5.010355136534e-1 4.015041992036e-1 7.936538234642e-1 4.744034871722e-1 5.238571521834e-1 1.941468760349e-1 4.509422819931e-1 5.618345024840e-2 3.712465513719e-2 4.407431880392e-3 2.654908089224e-2 4.419883778599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954442008874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756367648610e-1 5.467115627595e-1 4.627161701434e-1 7.021445335712e-1 4.587260711447e-1 4.981758799237e-1 1.756270253283e-1 4.562878285456e-1 5.075589542196e-2 4.259583939268e-2 1.088434649159e-2 2.934485298538e-2 4.483523830538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943680822451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865658558134e-1 5.699527671789e-1 4.925143385227e-1 6.719048075626e-1 5.039579355603e-1 4.375708179609e-1 1.490316895963e-1 4.479799604378e-1 4.557344057076e-2 3.428272890026e-2 1.824689004399e-2 3.736042412664e-2 4.873916617649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911102828150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.166972853104e-1 5.865766794255e-1 3.782977390531e-1 6.183758074473e-1 4.359398763950e-1 5.198075266586e-1 2.005240082481e-1 5.281206319545e-1 5.430605902405e-2 4.796101070604e-2 2.559621754921e-2 4.525459438094e-2 5.364539199730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988041932827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306096969971e-1 5.587485321964e-1 4.112141740325e-1 6.960249463729e-1 4.409768483753e-1 5.483061444238e-1 2.058335148753e-1 5.059745667415e-1 5.234978096123e-2 4.688086613402e-2 9.131831864822e-3 3.022337961557e-2 5.176765023626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995533271641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707339906912e-1 5.206898378647e-1 4.450029830176e-1 7.466295314815e-1 4.377195582575e-1 5.040091715659e-1 1.949486364276e-1 5.120890638488e-1 4.661703317230e-2 3.297568576070e-2 4.370022002605e-3 3.240532300007e-2 4.734243455024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987048497541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890731187230e-1 5.221242479345e-1 4.667900619425e-1 7.450483122758e-1 4.536129178268e-1 4.503736066792e-1 1.801932508014e-1 5.088312564210e-1 4.478293621401e-2 2.987517425797e-2 7.460658603732e-3 3.859005252276e-2 5.029290333868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959616881569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.384149508578e-1 5.118380760249e-1 4.353592810500e-1 7.119180740756e-1 4.868815375484e-1 4.860441753947e-1 1.441937294192e-1 4.703829124716e-1 4.877243047248e-2 3.400934838717e-2 9.294564483801e-3 3.431648365745e-2 4.819131772623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953911001079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915096594763e-1 5.546996554108e-1 4.041603640845e-1 6.964898525222e-1 4.489005889353e-1 5.173813098689e-1 2.004754216419e-1 3.785309916045e-1 6.258965949083e-2 4.953101440980e-2 5.004668377440e-2 5.136732724116e-2 4.822847261889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000612484498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758103137839e-1 5.181883853536e-1 4.289074505390e-1 7.328514819184e-1 4.645568433496e-1 5.246713824620e-1 2.040236726347e-1 4.843578182699e-1 4.990684068502e-2 3.872629445951e-2 4.462157720215e-3 2.739591957132e-2 4.675392375057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982940645822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873992945366e-1 5.168461396045e-1 4.573720445852e-1 7.251393700884e-1 4.480390963877e-1 4.766701685282e-1 1.863436213439e-1 5.136706829073e-1 4.597768027959e-2 3.266800605932e-2 5.133026493691e-3 3.872932027881e-2 4.895219472855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940834246334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117157885668e-1 5.579880109807e-1 4.328046754996e-1 7.129272099202e-1 5.102000641604e-1 4.602975465166e-1 1.707065824793e-1 3.668935379753e-1 5.061458930685e-2 5.012717510910e-2 3.384228502664e-2 3.557992833442e-2 4.713685245794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010596434157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844005663237e-1 5.143624662183e-1 4.075037907091e-1 7.803433622907e-1 4.687387087045e-1 5.236136345393e-1 1.983486494018e-1 4.617235839198e-1 5.398835988068e-2 3.501114285490e-2 6.152209266075e-3 3.132814578221e-2 4.508181426582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952295117273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708300094070e-1 5.507619769997e-1 4.640912011050e-1 7.072048637725e-1 4.634392030158e-1 4.928234793206e-1 1.729448371768e-1 4.498502133376e-1 5.095269476449e-2 4.275618143733e-2 1.151714714307e-2 2.971472824184e-2 4.540858155083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940181000255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023944317313e-1 5.632138505273e-1 5.078910348919e-1 6.752587523192e-1 5.003267926455e-1 4.378598765537e-1 1.368784697508e-1 4.374261733263e-1 4.610293319304e-2 3.201914657209e-2 1.663913264291e-2 3.773395586611e-2 4.643645023526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934368105302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.401588657558e-1 5.676254659982e-1 3.900795236057e-1 6.506746324812e-1 4.359555166097e-1 5.128962528489e-1 1.920134499688e-1 5.282737994359e-1 5.222865143259e-2 4.621338607324e-2 2.153064845946e-2 4.433659904252e-2 5.238131359034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975699902000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.316389529921e-1 5.613289396085e-1 3.970135634463e-1 6.732130952146e-1 4.479328055446e-1 5.637554615110e-1 2.025821998064e-1 5.037170884380e-1 5.235281571702e-2 4.950500914942e-2 8.213128361759e-3 3.478187992383e-2 4.966496228655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994970459444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600371386003e-1 5.271370992495e-1 4.319206284172e-1 7.268807868576e-1 4.369175190578e-1 5.206593626949e-1 2.041434984997e-1 5.188046296531e-1 4.771972557789e-2 3.464591506468e-2 4.225272564822e-3 3.429787870454e-2 4.758100450210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991289885675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818223598356e-1 5.297493515135e-1 4.813020510151e-1 7.389383670272e-1 4.463278635422e-1 4.488938201935e-1 1.778432549624e-1 5.121310954438e-1 4.500610947551e-2 3.374280766000e-2 7.713130375408e-3 3.858782270644e-2 4.923185192454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990627157399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.315910931737e-1 5.045250210279e-1 4.554105158897e-1 7.705015112731e-1 4.692104196370e-1 4.589908150724e-1 1.507916355766e-1 4.755110116371e-1 4.757409176048e-2 3.311468227880e-2 1.038932230026e-2 3.553979174722e-2 4.747724602504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947813492015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855142365652e-1 5.429418727677e-1 4.296909232931e-1 7.209101433911e-1 4.540908455396e-1 5.047563469587e-1 1.516993025861e-1 4.686217127745e-1 5.097915659122e-2 3.125552191225e-2 1.506122874564e-2 4.481254732371e-2 4.747965356585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989466732723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636741042641e-1 5.287660805468e-1 4.133530470693e-1 6.926985755893e-1 4.576262782044e-1 5.403378629105e-1 2.064847248673e-1 5.070494842155e-1 4.974786498705e-2 3.997760826780e-2 5.470721620632e-3 3.638497103952e-2 4.789540914057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000813762794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822793953633e-1 5.147343784469e-1 4.931269239205e-1 7.492322967731e-1 4.307496349691e-1 4.431759400808e-1 1.982686486971e-1 5.246745769938e-1 4.365830506445e-2 2.662624814734e-2 5.848405591777e-3 3.840181893210e-2 5.003718981350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945419097157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934022128442e-1 5.722054868596e-1 4.743315751329e-1 6.559462414801e-1 5.522347966080e-1 4.645423675682e-1 1.381722708191e-1 4.115265769703e-1 4.945904833487e-2 4.450830774144e-2 1.798655528775e-2 2.675051690119e-2 4.435314060918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918725794287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.262845696884e-1 5.809919884075e-1 3.915003802312e-1 6.264254419500e-1 4.219861674356e-1 5.446928353441e-1 1.976547542473e-1 5.012819104977e-1 5.306725614744e-2 3.932914524407e-2 2.707910913470e-2 5.673089391945e-2 5.170134203960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.903332905550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943146706393e-1 5.646223122013e-1 4.354211143958e-1 6.784316735569e-1 4.667606143992e-1 4.749595325156e-1 1.829498656924e-1 3.944559627192e-1 5.256988941528e-2 5.226354588291e-2 2.715733678946e-2 3.315044245541e-2 4.627594488759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949408119379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770159652099e-1 5.753339003424e-1 4.708114002345e-1 6.952791791725e-1 5.080207839737e-1 4.866669432313e-1 1.703973104124e-1 3.470426010973e-1 5.129071702806e-2 4.323311627751e-2 3.626109116422e-2 4.316314542612e-2 4.489196580934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996491389908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845364512299e-1 5.191401932207e-1 4.407398559480e-1 7.582788020531e-1 4.278194715956e-1 4.750960725105e-1 1.987734019869e-1 5.186496965588e-1 4.846542996397e-2 3.362909322950e-2 7.766238441793e-3 3.199363509197e-2 5.160304807731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995984814379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682479261444e-1 5.232820224461e-1 4.424872528131e-1 7.264101380096e-1 4.214622627260e-1 5.047129273376e-1 1.999277996159e-1 5.239380644670e-1 4.666744791462e-2 3.791294960389e-2 4.272762004879e-3 4.472576234561e-2 5.193749894989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996321232195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001209431259e-1 5.066681843400e-1 4.449880557230e-1 7.613646522599e-1 4.673293791372e-1 4.916864610970e-1 1.813791336567e-1 4.789520231810e-1 4.605334658636e-2 3.251562826385e-2 5.835344399706e-3 3.055143939192e-2 4.887664103239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007428736581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.541250202891e-1 5.335944688535e-1 4.531320751751e-1 7.396943815743e-1 4.822200233141e-1 4.821995562641e-1 2.000787528540e-1 4.844998236315e-1 4.761128976763e-2 3.553659067941e-2 6.755788351183e-3 3.682669940689e-2 5.115426642039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984963738579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.293549975483e-1 4.973345371631e-1 4.278982886758e-1 7.650921056080e-1 4.737070722457e-1 4.816691097454e-1 1.764820765519e-1 4.705287817167e-1 4.754478693684e-2 3.482283917789e-2 5.512310177166e-3 3.089352985570e-2 4.412330317620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018396030524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.436565952799e-1 5.276552821560e-1 4.154800695690e-1 7.530271595619e-1 4.870392537993e-1 5.037190657519e-1 1.844907606184e-1 3.329483832903e-1 6.222541630890e-2 5.519165375836e-2 4.815837642210e-2 5.225709542929e-2 5.254691857886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003997201644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.433109916579e-1 5.294118343305e-1 4.282210516516e-1 7.168187155224e-1 4.134099411342e-1 5.221210924082e-1 2.253639662780e-1 5.429102744339e-1 4.816818335878e-2 4.117718305876e-2 3.819803642196e-3 3.957047399202e-2 4.969369017562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011122227817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564051602580e-1 5.253097196008e-1 4.495803036263e-1 7.141409389774e-1 4.021978158555e-1 5.213632294697e-1 2.165951250978e-1 5.441287842027e-1 4.907737486869e-2 3.606091929732e-2 3.718254000452e-3 4.160375549264e-2 5.094084706911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984285918982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.470002022422e-1 5.348609529940e-1 4.007157790344e-1 7.067532542987e-1 4.372928532070e-1 5.459381804190e-1 2.136519395618e-1 5.198076412646e-1 5.097251912932e-2 4.104793693779e-2 5.030146428908e-3 3.445469141937e-2 4.675982204508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006875057458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.575399926368e-1 5.275589106272e-1 4.706446750016e-1 7.385233241304e-1 4.296035452695e-1 4.973409818572e-1 2.083429837439e-1 5.107491047118e-1 4.687685505262e-2 3.231956116521e-2 6.168985889545e-3 3.534708661411e-2 4.585905075792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011555081854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849575954295e-1 5.131974839395e-1 4.525690964914e-1 7.717071708146e-1 4.463993770581e-1 4.908187464742e-1 1.928175193189e-1 4.967757166553e-1 4.636647843820e-2 3.254133193169e-2 5.067821983893e-3 3.331578516697e-2 4.502095815114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982984486417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.392796549926e-1 5.350123916718e-1 3.978736868318e-1 7.206604983499e-1 4.088634665039e-1 5.506424981764e-1 2.119281792222e-1 5.414936720301e-1 4.857468634326e-2 3.943318158636e-2 1.764752468161e-3 3.866762304280e-2 4.879019519775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012214818906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.408955856510e-1 5.338218021844e-1 4.286340001792e-1 7.018370070326e-1 4.365622079378e-1 5.382661026391e-1 2.280126000303e-1 5.270803928466e-1 4.950496243629e-2 3.984763739807e-2 5.002183732706e-3 3.650794420268e-2 4.624239263525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002057925358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.382682159281e-1 5.504746357274e-1 4.649212135473e-1 7.505800165845e-1 4.369291803886e-1 4.576742961905e-1 1.941876669947e-1 5.347052440090e-1 4.646639171771e-2 2.789977004898e-2 8.140631468571e-3 3.922827108317e-2 5.258239166948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996399480832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564409528543e-1 5.378295570893e-1 4.455604904663e-1 7.452912667301e-1 4.442189548413e-1 4.655198488846e-1 1.944297983505e-1 5.292214475861e-1 4.424344541681e-2 2.659023551252e-2 7.395964679814e-3 4.194560454481e-2 5.771191387571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039430197947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.423478620086e-1 5.373311843621e-1 4.881283230877e-1 7.283833752914e-1 4.641990388414e-1 4.947136538267e-1 2.120479783054e-1 4.967129904348e-1 5.163842226619e-2 3.208979133592e-2 8.086569638244e-3 3.711725543886e-2 4.663375310939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929431400010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.292882193111e-1 5.649965410425e-1 4.227429638649e-1 6.377361367553e-1 3.787601420671e-1 5.442736375035e-1 2.092734061871e-1 5.455490514344e-1 5.190600716399e-2 4.561699547371e-2 1.175370185376e-2 3.715376169088e-2 5.038083566165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019564253880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678688367439e-1 5.383206669582e-1 4.807927881059e-1 8.003234411353e-1 4.615717783555e-1 4.381866270137e-1 1.729218681548e-1 4.895844460754e-1 4.440780273659e-2 2.616347895329e-2 9.496786866066e-3 3.699857783131e-2 5.292715495020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004136951387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478927704157e-1 5.288968654550e-1 4.232736532541e-1 7.148641268601e-1 4.120254433158e-1 5.266764079785e-1 2.252412486801e-1 5.436899445561e-1 4.718015940160e-2 4.142661352802e-2 4.854361147964e-3 3.891319689042e-2 4.920215990393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991205439265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588086100063e-1 5.253959279572e-1 4.269734068846e-1 7.147223104186e-1 3.958636827948e-1 5.327460826196e-1 2.140300366030e-1 5.425113849656e-1 4.878440199106e-2 3.691365706643e-2 4.039046116384e-3 4.013362871424e-2 5.028326312767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997690638603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637989610452e-1 5.253638038979e-1 4.493400473672e-1 7.259393417607e-1 4.434895285838e-1 5.091862823188e-1 2.019889462950e-1 5.057435588858e-1 4.923792025768e-2 3.770808290020e-2 5.562237937809e-3 3.631771190976e-2 4.401421544336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018767333270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751682058800e-1 5.128546705203e-1 4.847372814528e-1 7.579260841828e-1 4.376374129417e-1 4.730536386999e-1 2.159081064043e-1 4.999249467628e-1 4.379342278177e-2 3.049133813900e-2 6.639782322555e-3 3.549942240975e-2 4.513302077269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016995984392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769982356096e-1 5.128325800989e-1 4.537756948005e-1 7.901696118935e-1 4.284457089156e-1 4.949267698144e-1 1.957682395645e-1 5.044805294473e-1 4.599658007488e-2 3.135813856778e-2 3.685223418444e-3 3.286839638506e-2 4.569027580190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974640929505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.451655806732e-1 5.340225308978e-1 4.077122968675e-1 7.239106945750e-1 4.137938878490e-1 5.367295056486e-1 2.019823286076e-1 5.359271418756e-1 4.739370253190e-2 3.798878760852e-2 2.314768341235e-3 4.001097469408e-2 4.768872933533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015403330607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.375798629057e-1 5.369177192268e-1 4.341735760424e-1 6.925625633185e-1 4.475433340575e-1 5.309251284350e-1 2.322908550919e-1 5.232337234855e-1 4.865049177795e-2 3.853613375414e-2 6.473237669179e-3 3.970813054213e-2 4.680857430015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995145773399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.399265811231e-1 5.569211741269e-1 4.740259263080e-1 7.589754299710e-1 4.564593904358e-1 4.285629558640e-1 1.904511177693e-1 5.156712990942e-1 4.426418318693e-2 2.860568688786e-2 1.104953665583e-2 3.740543063405e-2 5.282706134185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976992877634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764970872526e-1 5.363690712848e-1 4.336122595223e-1 7.191055205655e-1 4.450216879907e-1 4.930911492458e-1 1.803285754979e-1 5.166824089277e-1 4.583574917694e-2 3.561014615324e-2 7.292178038837e-3 3.768625190804e-2 4.986079206945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017686036326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.408651294835e-1 5.366000893269e-1 4.743926197834e-1 7.377385135856e-1 4.485647866074e-1 4.969370799409e-1 2.052175290974e-1 5.065718332866e-1 4.916875438509e-2 3.169666616925e-2 6.455328146399e-3 3.763513937426e-2 4.584256713920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947044815135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478894310330e-1 5.523863752776e-1 4.273443921403e-1 6.604252057709e-1 3.977974896495e-1 5.392503161928e-1 1.978120239510e-1 5.341313839253e-1 5.006461101425e-2 4.427303487231e-2 9.003227853491e-3 3.803833183565e-2 4.862899161846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008211622820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769960057967e-1 5.260320022470e-1 4.458326223388e-1 7.778813407677e-1 4.386185379807e-1 4.753100220376e-1 1.824196001646e-1 5.151130354128e-1 4.673911205477e-2 2.984714325857e-2 6.167075563670e-3 3.808965051161e-2 4.916547468545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981384364367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.195312492820e-1 5.672377843703e-1 4.260956841949e-1 6.808124594429e-1 4.278313921926e-1 5.140762427213e-1 2.101238972256e-1 5.480241290462e-1 4.880546007037e-2 3.745334024413e-2 8.946452256091e-3 4.035203188913e-2 5.209424143115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969179484336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.469010128569e-1 5.419051739434e-1 4.113202387554e-1 6.860037502507e-1 3.954184404379e-1 5.521330717098e-1 2.095049762916e-1 5.400116973474e-1 4.999353357070e-2 4.468994965763e-2 6.598737366716e-3 3.506956291687e-2 4.962933923155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015490320245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.400643797039e-1 5.335559423328e-1 4.653581046984e-1 7.375008759619e-1 4.280201590404e-1 5.120093795996e-1 2.079154290251e-1 5.181497135937e-1 4.969891654801e-2 3.631614298915e-2 4.724227180947e-3 3.665161590599e-2 4.552543366537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973634048341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716911257648e-1 5.226869376710e-1 4.604954733381e-1 7.347881989362e-1 3.904828940368e-1 4.911688565703e-1 1.988991034804e-1 5.342237278368e-1 4.599867335629e-2 3.093373179565e-2 5.152012183204e-3 3.782881239775e-2 4.928450097399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987494002888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.182532369842e-1 5.007004870959e-1 4.182340823108e-1 7.824710908378e-1 4.903865274452e-1 5.128659953395e-1 1.589471565587e-1 4.441891518098e-1 4.871723365636e-2 3.650687582765e-2 3.559891300748e-3 2.942412217865e-2 4.323815154243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003920402447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714116353962e-1 5.164895282548e-1 4.499229981096e-1 7.418099192950e-1 4.431689737507e-1 5.144098105484e-1 2.044719733879e-1 4.934564642401e-1 5.266383383129e-2 3.549373278990e-2 4.922825907769e-3 3.152127135271e-2 4.417743558256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010015387795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.396535723570e-1 5.392799867317e-1 4.171850632471e-1 6.769771435375e-1 4.448688700469e-1 5.557928374119e-1 2.355537006344e-1 5.145827617090e-1 5.154510673543e-2 4.379363071592e-2 6.908300541147e-3 3.581888336001e-2 4.805553076729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926835673799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.396746629379e-1 6.001797201428e-1 4.441573248401e-1 6.508870662527e-1 4.827089643734e-1 5.132640266111e-1 1.888735171540e-1 3.899363643564e-1 5.225215018448e-2 4.226931596574e-2 3.255392319164e-2 4.181927612362e-2 4.825936166484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975067605335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676988757786e-1 5.326239335509e-1 4.413920429337e-1 7.725792060841e-1 4.397229173725e-1 4.541056147333e-1 1.749661104231e-1 5.149753746300e-1 4.355121938973e-2 2.424428263240e-2 7.924305997635e-3 4.175225823894e-2 5.953146356992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.056355437468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536858726843e-1 5.353908522264e-1 4.529085037042e-1 7.174695747713e-1 4.922117447946e-1 5.238354998662e-1 2.202067277039e-1 4.705078173440e-1 5.171247051264e-2 3.964670203886e-2 1.061961437427e-2 3.680093532707e-2 5.135912212015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.885218417514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.153767976755e-1 6.064760484287e-1 4.217741226526e-1 6.126435459012e-1 3.793229905891e-1 4.824971290598e-1 2.209941393655e-1 5.031871452903e-1 6.361734823236e-2 5.788851686422e-2 3.250628323640e-2 3.991474353551e-2 4.901960668284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020368862532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625116354096e-1 5.334743351508e-1 4.523573629365e-1 7.658147667603e-1 4.462445850081e-1 4.966878259898e-1 1.995389723988e-1 4.868689158855e-1 5.017886654002e-2 3.442282226191e-2 7.610463267060e-3 3.447757286125e-2 5.018073806220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000471192518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.506584266668e-1 5.509790195728e-1 4.430019579704e-1 7.394388255275e-1 4.883174999470e-1 5.186581289341e-1 1.880329573236e-1 4.447905934089e-1 5.528232582496e-2 3.994665658163e-2 9.958692428920e-3 2.632452523245e-2 4.508158309845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968322185379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089066666414e-1 5.127419461787e-1 4.223263383310e-1 7.382571948490e-1 4.372309290129e-1 5.003640988607e-1 1.676508301196e-1 5.073378437536e-1 4.616664037971e-2 3.276787442525e-2 6.251419070847e-3 3.822214192574e-2 5.009826183065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989751380820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830842327526e-1 5.199957947696e-1 4.414106956662e-1 7.446706534802e-1 4.414908480886e-1 4.897583816557e-1 1.854916790641e-1 5.135246080767e-1 4.687524358641e-2 3.275296348447e-2 5.573721626668e-3 3.672149377735e-2 4.840106479113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955732021406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652212073837e-1 5.485000172074e-1 4.430734384989e-1 6.819897942934e-1 4.234862654901e-1 5.242097305086e-1 1.837218725897e-1 5.025577950229e-1 5.029668733259e-2 4.295861395122e-2 8.355055180852e-3 3.387097115409e-2 4.749057279264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.905085587625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.193817748209e-1 5.484408933734e-1 4.716041695216e-1 6.142440660961e-1 4.795587789609e-1 4.848936664336e-1 1.591712186219e-1 4.231272282005e-1 5.622349649200e-2 3.751124544271e-2 2.430591433372e-2 3.829198865027e-2 4.833114667746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925141331526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726858876997e-1 5.742885616696e-1 4.205165714819e-1 6.423596589660e-1 4.914666610324e-1 4.681947498619e-1 1.925894967375e-1 4.278241949044e-1 5.203660494691e-2 4.742697736229e-2 4.188751220575e-2 4.197151789066e-2 5.189293676663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927113913738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720953155654e-1 5.810301625628e-1 4.824035736073e-1 6.502909740565e-1 4.733112915635e-1 4.111466425535e-1 1.651325669262e-1 4.949836989124e-1 4.528330560058e-2 3.433575373403e-2 2.126999149944e-2 4.389178928545e-2 5.193884787091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027388996519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658489987997e-1 5.266413249044e-1 5.019192407067e-1 7.413968668715e-1 4.832498154984e-1 4.650849143490e-1 2.156436901983e-1 4.623630795769e-1 4.645879869179e-2 3.344238293174e-2 1.038329753903e-2 3.191401431159e-2 4.304257213965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.904680839431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006532475153e-1 5.594256102874e-1 4.486246100342e-1 6.103307046596e-1 4.879004424937e-1 5.049738360632e-1 1.656661707625e-1 4.181806831977e-1 5.799622948928e-2 3.984303136164e-2 2.481465104905e-2 3.788985588057e-2 4.838176663702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011664927203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.417069039365e-1 5.629874734910e-1 4.528205511747e-1 7.571790236668e-1 5.459712185031e-1 5.077789488690e-1 1.736046028020e-1 3.893416125113e-1 5.464405873036e-2 4.695320171814e-2 1.378095886656e-2 2.041942839197e-2 4.447694454139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000750274893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943739323299e-1 5.070941104055e-1 4.771802762042e-1 7.414274748108e-1 4.495689936705e-1 4.818271521951e-1 2.050603838853e-1 4.839876192326e-1 4.426069993905e-2 3.364046683892e-2 6.089233731891e-3 3.328338147902e-2 4.295655017005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000517409878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642182413157e-1 5.254456315649e-1 4.470487161065e-1 7.176633424506e-1 4.625267526427e-1 5.121920626032e-1 2.134959498844e-1 4.903755621859e-1 4.867333083009e-2 3.568927658235e-2 6.240737833769e-3 3.303994227514e-2 4.390786360276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991387440115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.433176562210e-1 5.760048834199e-1 4.541477546886e-1 7.171213044970e-1 5.427988987953e-1 5.035307890661e-1 1.762131619828e-1 3.889008263520e-1 5.560909947403e-2 5.010868366241e-2 1.663384318997e-2 2.240098530975e-2 4.459955345623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912091000081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975492098935e-1 5.623178948381e-1 4.410013548174e-1 6.327487053756e-1 4.809775720404e-1 4.871411843033e-1 1.833303920096e-1 4.065052432094e-1 5.559389904572e-2 4.095697761227e-2 3.655945986691e-2 4.005436882884e-2 4.735473823963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000687140384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.433393541686e-1 5.525230455969e-1 4.818712800905e-1 7.567021557899e-1 4.693607187148e-1 4.241918527248e-1 1.910457481879e-1 5.091779087198e-1 4.481681113251e-2 2.778602850254e-2 1.042981415746e-2 3.667350254082e-2 5.276892005710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954797068343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792236291320e-1 5.344740730207e-1 4.271677758108e-1 6.801797667441e-1 4.200493290590e-1 5.331706643385e-1 1.848102513671e-1 5.133988164557e-1 4.968585820002e-2 4.137346497583e-2 7.478562877556e-3 3.649837955976e-2 4.728649680189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.899654213965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943893862912e-1 5.629478006472e-1 4.296491254824e-1 6.335847375230e-1 4.626705896081e-1 5.004290190265e-1 1.752704616523e-1 4.259312919233e-1 5.691158303241e-2 3.905353770028e-2 3.181321629579e-2 4.014754902925e-2 4.685591575313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917729580981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102129547767e-1 5.485438995499e-1 4.431507569972e-1 6.395014295022e-1 4.807998135278e-1 5.162659083004e-1 1.513913451357e-1 4.321575638669e-1 5.481184483755e-2 3.815290879888e-2 1.640143737314e-2 3.638557396265e-2 4.995414435175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009125030193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765828904709e-1 5.212007829775e-1 4.292648858563e-1 7.721924137307e-1 4.391066523970e-1 4.870837034335e-1 1.930466167221e-1 5.215468448023e-1 4.664008720143e-2 3.009665229001e-2 4.865017778108e-3 3.730641075721e-2 5.019207177582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988088234239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.494131168688e-1 5.342223437632e-1 4.729435284373e-1 7.138683611987e-1 4.371365662164e-1 4.994375299729e-1 2.075671600001e-1 5.045127667969e-1 4.773500681841e-2 3.476191355919e-2 5.826019758531e-3 3.662000838853e-2 4.404391245987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918505626053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973647990431e-1 5.544264238620e-1 4.583295638573e-1 6.317359201139e-1 4.566391573048e-1 5.067655174050e-1 1.567659891428e-1 4.584028369063e-1 5.421984722439e-2 3.661181043379e-2 1.640021878230e-2 4.008651754224e-2 5.075702443478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982564972718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.483499647118e-1 5.746256615322e-1 4.569531810560e-1 7.107266375845e-1 5.391022713504e-1 4.995046584119e-1 1.699041728712e-1 3.971049545516e-1 5.381955066361e-2 4.889626971179e-2 1.610361778555e-2 2.262171114596e-2 4.485232134162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008429829406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838304012168e-1 5.119449679637e-1 4.893698319289e-1 7.540167551802e-1 4.446243559927e-1 4.638656762534e-1 2.054237692250e-1 4.954730390614e-1 4.309816781125e-2 2.989915717118e-2 6.551570490969e-3 3.490947297038e-2 4.542266414014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001920918266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612645296960e-1 5.261910260515e-1 4.488174225985e-1 7.192751981136e-1 4.403669713970e-1 5.086521102346e-1 2.143023269982e-1 5.104460508560e-1 4.842240132058e-2 3.862628105703e-2 5.796078006536e-3 3.402247220791e-2 4.573804972839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988293538069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607825108689e-1 5.480040930649e-1 4.335720999400e-1 7.231731968396e-1 4.933262465772e-1 5.260574830286e-1 1.786181888165e-1 4.451964444047e-1 5.592040917713e-2 4.124361557667e-2 8.962057147320e-3 2.735178239578e-2 4.608541023141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943834270049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953033816475e-1 5.545543844935e-1 4.443280785692e-1 6.718007982473e-1 4.600922452811e-1 4.211112971888e-1 1.915700979402e-1 4.625281802791e-1 5.169837564670e-2 4.427441042600e-2 4.445546363935e-2 4.675049358838e-2 5.536706310160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932758310083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625011463263e-1 5.848249178139e-1 5.163048633755e-1 6.806456190935e-1 4.589360672708e-1 3.387674794192e-1 1.746004951138e-1 5.165486907903e-1 4.428703077363e-2 3.241886849291e-2 2.354546825696e-2 4.542891893475e-2 5.394874442136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966996641570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.511356608275e-1 5.530061557066e-1 4.574969930918e-1 6.846472817143e-1 4.257243388310e-1 5.168428856428e-1 1.929995882571e-1 5.032356106338e-1 5.221410670044e-2 4.240612778369e-2 8.687885699868e-3 3.313381172732e-2 4.546619495371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971936776901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564998623692e-1 5.451737521145e-1 4.390661089961e-1 7.050522237960e-1 4.270103225879e-1 4.860291794976e-1 1.907499085440e-1 5.388222435247e-1 4.692214894603e-2 3.423281113847e-2 8.200298592769e-3 4.068538470261e-2 5.349253209099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990920875828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836752780405e-1 5.207104291394e-1 4.129952567296e-1 7.226690841115e-1 4.362499777259e-1 5.208174923414e-1 1.985414567971e-1 5.115352090864e-1 4.898401686686e-2 3.603061649188e-2 7.964779294614e-3 3.924041474638e-2 5.150686445598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978268127334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024152112390e-1 5.152555048012e-1 4.392335477597e-1 7.456922941217e-1 4.297735102242e-1 4.889460679768e-1 1.750900786051e-1 5.113786619082e-1 4.794210705690e-2 3.522795228860e-2 4.478414049256e-3 3.614489939399e-2 4.668987790980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010899715583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.664855801400e-1 5.245675150312e-1 4.687857515337e-1 7.507689268177e-1 4.501174438572e-1 4.939343123032e-1 1.937805576350e-1 4.981071464168e-1 4.740232224562e-2 3.174732394124e-2 5.722530226984e-3 3.357607135127e-2 4.590423408261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987012405754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729262479125e-1 5.227404264572e-1 4.196947658244e-1 7.282862593879e-1 4.220366513623e-1 5.182841409329e-1 1.930114712795e-1 5.331266249666e-1 4.888438062178e-2 3.700089147068e-2 4.830352029802e-3 3.748919378645e-2 4.870099972181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990627735800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813490390411e-1 5.185722080164e-1 4.371287757797e-1 7.382912797853e-1 4.324424147986e-1 5.173500437392e-1 1.930289897724e-1 5.013935409577e-1 4.764167417367e-2 3.745893795160e-2 5.297852100384e-3 3.370737062466e-2 4.696560905902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982533359172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753015706522e-1 5.217359340122e-1 4.252553053441e-1 7.498610771506e-1 4.475797825312e-1 5.198497431439e-1 1.795324329232e-1 4.991298348923e-1 4.811843276471e-2 3.452264982239e-2 2.863996851740e-3 3.309077351400e-2 4.569182557001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992091566978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.507738492928e-1 5.316835801519e-1 4.206346134482e-1 7.232118552699e-1 4.321120072114e-1 5.357964923412e-1 2.018012165174e-1 5.248557509665e-1 4.888641072615e-2 3.765466172989e-2 3.178766101164e-3 3.370308101660e-2 4.779928220534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015661857493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817144797073e-1 5.195970401636e-1 5.115354467834e-1 7.508322185021e-1 4.637440689702e-1 4.518959290888e-1 1.944131786954e-1 4.828079146938e-1 4.527905834237e-2 2.855259660858e-2 8.448546916363e-3 3.191254027428e-2 4.492883874647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971765247186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686113131143e-1 5.267688020560e-1 4.462752149093e-1 7.127502769144e-1 4.228967263202e-1 5.131854737296e-1 1.990185316803e-1 5.155551389731e-1 4.668258011601e-2 3.388500648586e-2 4.160525274465e-3 3.553990448601e-2 4.643575312688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021668407123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561143116800e-1 5.330418144544e-1 4.423297938646e-1 7.501609884904e-1 4.618511175853e-1 5.209823278144e-1 1.897280327880e-1 4.935887576738e-1 5.008572433571e-2 3.825412409488e-2 6.602848538702e-3 3.172555203419e-2 4.720301376870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.897692014566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626989663526e-1 5.695493904037e-1 4.260268264367e-1 6.332902027396e-1 4.561733070167e-1 5.104275109156e-1 1.844944546555e-1 4.672603094070e-1 4.733126209216e-2 3.849475905693e-2 2.725173609630e-2 3.022602380830e-2 4.446726558516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962845616385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608729853548e-1 5.399495391920e-1 4.363422588291e-1 6.747643341129e-1 4.075719662397e-1 5.239721230852e-1 2.032186928186e-1 5.312072999973e-1 4.925664347211e-2 4.337626810786e-2 9.772497274486e-3 3.564884720620e-2 4.689216069478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986869090610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663549993898e-1 5.476586213008e-1 4.520402852177e-1 7.174437431235e-1 4.520028664580e-1 4.976187468892e-1 1.718775450630e-1 5.042841932726e-1 4.697505425152e-2 3.530781032116e-2 1.077513476362e-2 3.644386863523e-2 4.808622192382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931101685016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884142411579e-1 5.520754523145e-1 4.432922725184e-1 6.716722612747e-1 4.575933858777e-1 5.044404317954e-1 1.634590589822e-1 4.688021964342e-1 4.907389239090e-2 3.583942816094e-2 2.035581004968e-2 3.120841323762e-2 4.487484082138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995726610864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907963467269e-1 5.330058016358e-1 4.848085741387e-1 7.387186447328e-1 4.835486361745e-1 4.730932744110e-1 1.576313127559e-1 4.653895972883e-1 4.775158103522e-2 3.560876079379e-2 1.156333849734e-2 2.897866456688e-2 4.483207810702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984295413414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.400170235014e-1 5.382680112297e-1 4.273278830944e-1 6.968040237499e-1 4.285110127101e-1 5.292402692846e-1 2.209686228809e-1 5.313195341767e-1 4.754180319398e-2 3.645181989575e-2 5.282749969321e-3 3.427125862782e-2 4.829140109935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991077843825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593181340391e-1 5.315815927722e-1 4.354261398081e-1 7.168079077509e-1 4.384016039097e-1 5.148740702071e-1 2.054238916232e-1 5.164781885621e-1 4.747043933421e-2 3.406143101426e-2 8.805592798409e-3 3.522291780259e-2 4.720593420315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975424242234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937566528001e-1 5.182167629601e-1 4.244036037851e-1 7.309259120953e-1 4.378443259514e-1 5.168905156834e-1 1.798616039166e-1 5.026225563873e-1 4.768024568315e-2 3.364902079467e-2 8.104436759395e-3 3.419722659120e-2 4.727137882605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980481078232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832754527904e-1 5.204511455058e-1 4.185354311187e-1 7.175506742043e-1 4.351438736163e-1 5.222678815256e-1 1.972344814472e-1 5.187046227799e-1 4.726526092897e-2 3.388266715050e-2 6.414955203419e-3 3.248087203154e-2 4.727375992954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000935127543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628751806762e-1 5.277155053422e-1 4.728283023900e-1 7.543408934841e-1 4.408359110083e-1 4.882886520219e-1 1.879664448010e-1 5.044460138402e-1 4.742910853976e-2 2.938304433748e-2 5.964318883215e-3 3.236124115422e-2 4.650051106386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981069499683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735868160260e-1 5.217123231274e-1 4.324584328556e-1 7.515035326038e-1 4.225782144166e-1 5.174368736635e-1 1.860741303991e-1 5.136272865201e-1 4.748484031876e-2 3.152924420061e-2 2.614020028733e-3 3.372463246326e-2 4.673915305953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976883062111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711747373462e-1 5.263950784351e-1 4.220332679017e-1 6.991293844616e-1 4.254800518138e-1 5.342682653991e-1 2.011870445560e-1 5.237563177758e-1 4.886421916300e-2 3.671173289371e-2 6.067189669321e-3 3.435109297847e-2 4.746467971745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984427530046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954545706489e-1 5.147025568515e-1 4.421986720684e-1 7.423388537258e-1 4.283784343619e-1 4.930474090887e-1 1.781031820586e-1 5.232753464588e-1 4.538165606293e-2 3.153973726548e-2 6.730765673653e-3 3.463755485538e-2 4.863879092556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996165721774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.376977826650e-1 5.433147095599e-1 4.291781709568e-1 6.929446023096e-1 4.151094474533e-1 5.374827745122e-1 2.232964618097e-1 5.368120613537e-1 4.973186754456e-2 3.932467009815e-2 9.146491455546e-3 3.397541716310e-2 4.815126489291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964211838469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758431695821e-1 5.311744998055e-1 4.199264405776e-1 6.847506950959e-1 4.184107879412e-1 5.287564548360e-1 2.001765976153e-1 5.289031021084e-1 4.723714673075e-2 3.522597640210e-2 9.285966075006e-3 3.655995827501e-2 4.796104342374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990240568300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750971057769e-1 5.242601799979e-1 4.241840948686e-1 7.244053895992e-1 4.240046676782e-1 5.249907016915e-1 1.956366084810e-1 5.242560065396e-1 4.913951613342e-2 3.176346019460e-2 6.917686622610e-3 3.695072017521e-2 4.863443054100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967211562830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898636062761e-1 5.332516806013e-1 4.537714797612e-1 7.045258955788e-1 4.655524058188e-1 4.925375888655e-1 1.689627136006e-1 4.871161259974e-1 4.747134380390e-2 3.526565745231e-2 1.182409199401e-2 3.182893505960e-2 4.524003802038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984107106526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753089380993e-1 5.218026273025e-1 4.446012683549e-1 7.287881855644e-1 4.374830979656e-1 5.007124141568e-1 1.961442069958e-1 5.125216985513e-1 4.645911938648e-2 3.459592789842e-2 5.828436375847e-3 3.321870999923e-2 4.664247587551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966041884066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.225989591149e-1 5.664130375843e-1 4.292839677738e-1 6.678406560812e-1 4.249139602423e-1 5.239305043568e-1 2.099061672501e-1 5.364862461698e-1 4.799684689264e-2 3.752339024627e-2 1.322920876072e-2 3.680660201092e-2 4.911233758189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955181126215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653802337545e-1 5.485634321513e-1 4.214656696362e-1 7.077566943434e-1 4.269468058480e-1 5.183157461637e-1 1.805693247040e-1 5.080837495628e-1 4.846610423534e-2 3.356263936049e-2 1.561570551252e-2 3.440568761378e-2 4.604933332883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991324214542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.099097485193e-1 5.099825407591e-1 4.336742737351e-1 7.462854846085e-1 4.477027614270e-1 5.017428734335e-1 1.763651692879e-1 4.987569572640e-1 4.645975366778e-2 3.292629954775e-2 9.284787320950e-3 3.143882980643e-2 4.679473516506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032142989810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768388372357e-1 5.241943349665e-1 5.316630552711e-1 7.483348449765e-1 4.792406311725e-1 4.440094887990e-1 1.923931251619e-1 4.729436448580e-1 4.590547058506e-2 2.926598054301e-2 9.880983725449e-3 3.255529194328e-2 4.491730057204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982269091870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737640321734e-1 5.208143841567e-1 4.397112192484e-1 7.491297793324e-1 4.177907372186e-1 5.145937043112e-1 1.890366476314e-1 5.137043329629e-1 4.755617375862e-2 3.316242483371e-2 2.785021502358e-3 3.446563124877e-2 4.575500349178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977542785738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755989259198e-1 5.229814093923e-1 4.265864994534e-1 7.082141388570e-1 4.271585828600e-1 5.309601981239e-1 1.944190479689e-1 5.186599208485e-1 4.915207656411e-2 3.792875893483e-2 5.434885870561e-3 3.413529225574e-2 4.631304868840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980579421963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927174535329e-1 5.170114261115e-1 4.426916073968e-1 7.212564816452e-1 4.393840918704e-1 5.040700137622e-1 1.923383086730e-1 5.074334957231e-1 4.674322115868e-2 3.256357637440e-2 6.413747878857e-3 3.193268087933e-2 4.602331695664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974069725312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.518789633139e-1 5.482882014137e-1 4.289856161268e-1 6.959320482615e-1 4.208829197319e-1 5.271535833970e-1 1.989558505230e-1 5.218030378342e-1 4.853614613362e-2 3.945708054263e-2 1.151512404205e-2 3.311717815332e-2 4.756397583850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936118159681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536519322679e-1 5.592232952713e-1 4.164645202631e-1 6.635430284745e-1 4.334488414153e-1 5.229393750417e-1 1.935190899569e-1 5.121457264737e-1 4.723661575429e-2 3.458058523956e-2 1.515965809239e-2 3.730765587942e-2 4.689783555079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988936233457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751452486999e-1 5.336983878843e-1 4.370955716777e-1 7.357934781893e-1 4.428195113582e-1 5.067775702305e-1 1.723317665484e-1 5.110029017898e-1 4.786433261605e-2 3.234113539394e-2 9.854227990468e-3 3.590251053347e-2 4.830959054464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967669387255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948342435883e-1 5.257603577322e-1 4.553701229803e-1 7.090742316767e-1 4.469612658163e-1 4.905529733422e-1 1.748186210156e-1 5.011812637056e-1 4.665137489143e-2 3.300583652422e-2 1.096138905108e-2 3.218624594953e-2 4.631146098150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998134194623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.470291846438e-1 5.331030016826e-1 4.250849280135e-1 7.176262398655e-1 4.439628188402e-1 5.279469780229e-1 2.167241709404e-1 5.189275915086e-1 4.749573920413e-2 3.525178127596e-2 5.406109537297e-3 3.174747329586e-2 4.782817779258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979717193402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577225568641e-1 5.382387043337e-1 4.294175136583e-1 7.016086436735e-1 4.383978633593e-1 5.144802256104e-1 2.008392042763e-1 5.219759190935e-1 4.695891975919e-2 3.376963978628e-2 1.008785397767e-2 3.752087029376e-2 4.869927871592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985949540600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928882619583e-1 5.193404473317e-1 4.319744677793e-1 7.431057134772e-1 4.369204598587e-1 5.080944377621e-1 1.741134986882e-1 5.105278903469e-1 4.694550693720e-2 3.129253898851e-2 7.713476848659e-3 3.475961759233e-2 4.827322303058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976356070798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705651451925e-1 5.271763590360e-1 4.103162080973e-1 7.043557148648e-1 4.465320669652e-1 5.302962152516e-1 2.025506159770e-1 5.144790028426e-1 4.644108613915e-2 3.470045724837e-2 5.552142492496e-3 3.432204969161e-2 4.906900699879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967338075456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.266014708914e-1 5.794969312384e-1 4.381606785490e-1 6.757725723236e-1 4.333078122741e-1 5.102666025597e-1 1.934081174116e-1 5.241928412178e-1 4.644488873864e-2 3.678214320286e-2 1.824870887555e-2 3.494228238942e-2 4.971302578424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998768759742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.405508164993e-1 5.389270759651e-1 4.416507413957e-1 7.220764745696e-1 4.346413836572e-1 5.222258928057e-1 2.099870727170e-1 5.128673024651e-1 5.060907250710e-2 3.627428541739e-2 8.153255650743e-3 3.442760593910e-2 4.637778015280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006502874857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.229678328129e-1 5.427605416682e-1 4.576343961459e-1 6.708221704776e-1 3.797133489062e-1 5.279536563252e-1 2.484159300825e-1 5.764889428665e-1 4.958262265107e-2 3.333037173025e-2 6.058495222889e-3 4.092861864997e-2 4.984594731800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992660398902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.381817439757e-1 5.361441130173e-1 4.214567232605e-1 7.178626158660e-1 3.968580850046e-1 5.333961931994e-1 2.146650680856e-1 5.581502048598e-1 4.786062325840e-2 3.585551704283e-2 1.987773543785e-3 3.887575154001e-2 5.136598624811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991435847003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063412281432e-1 5.101726091952e-1 5.058920932879e-1 7.401533358681e-1 4.414922544208e-1 4.514351968714e-1 1.782248010004e-1 5.004882022261e-1 4.378466357048e-2 2.733093027933e-2 6.429989653501e-3 3.292163231357e-2 4.676891017343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985840900656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934506275459e-1 5.145345297883e-1 4.557264507285e-1 7.219371976788e-1 4.254795505878e-1 5.037973861200e-1 1.882240790134e-1 5.124172889202e-1 4.854743227254e-2 3.456342862930e-2 6.881180522290e-3 3.442179417211e-2 4.585995467683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983229648592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592481155050e-1 5.273850686142e-1 4.249617517756e-1 7.383597885984e-1 4.118490411536e-1 5.281947466992e-1 1.878154600371e-1 5.340553053896e-1 4.932139403128e-2 3.522397526963e-2 1.703349162545e-3 3.747935435978e-2 4.763229799607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019272792716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614344854057e-1 5.224602012005e-1 4.772810277880e-1 7.360769226434e-1 4.223908873174e-1 4.936959701358e-1 2.165578360103e-1 5.239315188915e-1 4.749077670043e-2 2.887648178027e-2 6.049957527961e-3 3.604215663687e-2 4.698457067773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997234578132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684729681699e-1 5.316250075769e-1 4.607409789172e-1 7.274006276022e-1 4.497451468792e-1 4.931354458343e-1 1.923061318623e-1 5.036024878317e-1 4.610704321432e-2 3.333308228380e-2 9.373228735864e-3 3.389671002884e-2 4.749571919584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979866512663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650140283480e-1 5.277097889370e-1 4.397029165501e-1 7.072296282838e-1 4.339223501203e-1 5.183251972336e-1 2.037404901900e-1 5.160578165661e-1 4.783995507513e-2 3.460730282278e-2 5.916003761751e-3 3.225252274582e-2 4.754851202802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987539050655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.391814264976e-1 5.357103482765e-1 4.138413288893e-1 7.138977675848e-1 3.991099961763e-1 5.448597426562e-1 2.120677688073e-1 5.533410594148e-1 4.942088741138e-2 3.574612950433e-2 1.559154055377e-3 3.966522700045e-2 4.913821438047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986111947433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546852325004e-1 5.284230432857e-1 4.253051156595e-1 7.422316986195e-1 4.123318560802e-1 5.052277162664e-1 1.985834061263e-1 5.509976270927e-1 4.483907534916e-2 3.200345846633e-2 1.981310315049e-3 3.792316258706e-2 5.157924508458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942797362426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.468434454626e-1 5.656114776472e-1 4.363251997977e-1 6.745491575524e-1 4.356904190299e-1 5.085687300566e-1 1.885056765155e-1 5.073927443857e-1 4.690756177433e-2 3.298058080648e-2 1.803144359900e-2 3.485015501072e-2 4.654077078805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969527520583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.269858173896e-1 5.711788048048e-1 4.534158312460e-1 6.943140317690e-1 4.192489592952e-1 5.071505205111e-1 1.942871196295e-1 5.213659218677e-1 4.847012197656e-2 3.477334113647e-2 1.647136866459e-2 3.480819541170e-2 4.705748688074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001253017641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.574347635343e-1 5.302378646462e-1 4.584242340950e-1 6.951167674819e-1 4.114014816680e-1 5.096228804875e-1 2.205417196478e-1 5.439568936352e-1 4.784331648149e-2 3.274217083613e-2 7.811668043362e-3 3.816308316853e-2 4.795617391579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990217055582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.505263533585e-1 5.306914212076e-1 4.252844812032e-1 7.376412913416e-1 4.085877309893e-1 5.232223551999e-1 1.984161483213e-1 5.455625535775e-1 4.669767954140e-2 3.466613093917e-2 1.872217805667e-3 3.691815061068e-2 5.013054148645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984945401459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057585157579e-1 5.073975752177e-1 4.995715103314e-1 7.580746170738e-1 4.351202340605e-1 4.484689253200e-1 1.694987776399e-1 5.053742757040e-1 4.291252308023e-2 2.584355692919e-2 5.348680691886e-3 3.361763046335e-2 4.795857918903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993884319704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890684619664e-1 5.155688563305e-1 4.611501289579e-1 7.314649947418e-1 4.361507535316e-1 5.017885367664e-1 1.880835237192e-1 5.047750580602e-1 4.816987906567e-2 3.243858491040e-2 5.536306411561e-3 3.292242364251e-2 4.676681159975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986381255877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610024681283e-1 5.274574171146e-1 4.356961610009e-1 7.346430952150e-1 4.147254318778e-1 5.242140461735e-1 1.876870951965e-1 5.313683287468e-1 4.930635495836e-2 3.491205305158e-2 1.616464778170e-3 3.697005843316e-2 4.678228120236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020210561516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661037769187e-1 5.197076442706e-1 4.799103268176e-1 7.397054998789e-1 4.244235378298e-1 4.911017100727e-1 2.126292599985e-1 5.218464243394e-1 4.746579674055e-2 2.896622247908e-2 5.710136268697e-3 3.539535178163e-2 4.724487411946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935871646366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.275322258061e-1 5.801414118310e-1 4.299128887748e-1 6.652364678133e-1 4.316977898134e-1 5.187214249341e-1 1.892142504396e-1 5.098372295826e-1 4.728666821786e-2 3.541383591456e-2 1.939611592062e-2 3.493683256202e-2 4.654450475639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991416496372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916494440516e-1 5.152901452679e-1 4.615142051263e-1 7.266612380945e-1 4.317999432064e-1 5.025243742312e-1 1.862723545189e-1 5.080219059949e-1 4.825501316048e-2 3.335044341099e-2 6.110742322568e-3 3.336966104558e-2 4.659702594100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983937340725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.550584373831e-1 5.299079682623e-1 4.196913700351e-1 7.272928833808e-1 4.081121199774e-1 5.354762968954e-1 1.964232429339e-1 5.404320167762e-1 4.924078809713e-2 3.472242852770e-2 1.532754544597e-3 3.789514494327e-2 4.815188896774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988099192821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.513424753897e-1 5.308946223000e-1 4.205486938570e-1 7.341748660305e-1 4.114639630105e-1 5.226060284732e-1 2.013915622413e-1 5.465417525488e-1 4.651928140159e-2 3.414203362687e-2 1.972100293909e-3 3.645393688100e-2 5.004787676704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995859279174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755065306991e-1 5.251901035209e-1 4.551820061740e-1 7.295101871059e-1 4.451315366923e-1 4.991805014255e-1 1.916097722862e-1 5.057354707182e-1 4.698469784106e-2 3.404386308421e-2 7.514875217544e-3 3.344454338617e-2 4.682519102289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976894087058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.291023517028e-1 5.642917748920e-1 4.442165738907e-1 6.940472647020e-1 4.267666874336e-1 5.179806603913e-1 2.025378705589e-1 5.171308218884e-1 4.911497498379e-2 3.561556466642e-2 1.437629826210e-2 3.470112366106e-2 4.701212002492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998097952423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551499061113e-1 5.318578604747e-1 4.521575159585e-1 6.913767666753e-1 4.171729817370e-1 5.193159269169e-1 2.199057368508e-1 5.365660214923e-1 4.865528619622e-2 3.425157437979e-2 7.092709230398e-3 3.744954603885e-2 4.714612036102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988474317660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.537229523786e-1 5.278128455337e-1 4.203846669432e-1 7.561884656750e-1 4.155846154554e-1 5.162229488745e-1 1.952983531613e-1 5.369548237093e-1 4.683873819874e-2 3.216443089540e-2 2.298453894247e-3 3.592872501557e-2 4.907429792537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997682923713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780775306757e-1 5.211569478169e-1 4.834562663546e-1 7.503499961042e-1 4.451102691588e-1 4.697996585081e-1 1.829257274683e-1 5.078589956189e-1 4.455115075961e-2 2.738417584158e-2 5.266774629505e-3 3.380072827457e-2 4.794470250266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985456531478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688640626342e-1 5.260415722291e-1 4.441241717524e-1 7.142379112058e-1 4.300723663156e-1 5.114290980578e-1 1.977617863645e-1 5.259590219852e-1 4.745314437729e-2 3.294896358423e-2 4.873448210533e-3 3.360824812077e-2 4.808273664021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985797334029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632040753944e-1 5.260889823370e-1 4.416968033486e-1 7.447364693197e-1 4.151349841846e-1 5.140706111211e-1 1.851800824213e-1 5.282589501729e-1 4.727895343481e-2 3.305422329385e-2 2.080373026870e-3 3.816018717787e-2 4.685263879546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015840810346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676298277498e-1 5.194031419186e-1 4.553901788017e-1 7.504699706385e-1 4.319768871059e-1 4.904895533359e-1 2.057954029890e-1 5.238077735235e-1 4.674909747091e-2 3.257273288052e-2 4.559593835237e-3 3.713994359569e-2 4.985670650130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992268304511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691496565229e-1 5.255538039651e-1 4.189789738313e-1 7.119344582715e-1 4.232511840970e-1 5.288064176548e-1 2.112092613016e-1 5.325870695363e-1 4.627190282089e-2 3.473788534861e-2 5.846966259911e-3 3.414034379187e-2 4.980038110898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976639780512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.515960818358e-1 5.329872788504e-1 4.252404432474e-1 7.151198458153e-1 3.974321546394e-1 5.334037330862e-1 2.010494361990e-1 5.488849025809e-1 4.893333349772e-2 3.426036214911e-2 2.755895552553e-3 3.617817636227e-2 4.879813669583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996865851433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.297950371113e-1 5.400218192993e-1 4.086709750778e-1 7.085192829886e-1 4.001930909795e-1 5.536965196426e-1 2.186765341728e-1 5.571602491145e-1 5.042913114359e-2 3.657726421879e-2 1.668818292971e-3 4.086388760758e-2 5.059324178309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980282595376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.526726936813e-1 5.295790732688e-1 4.265847323793e-1 7.301428420422e-1 4.086107402522e-1 4.887490688288e-1 2.058440046342e-1 5.657216006487e-1 4.302676108366e-2 2.952153883560e-2 2.276829957104e-3 4.235535808697e-2 5.519735167680e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.237238546425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.953836070544e0 -1.343605847251e-2 1.644373129727e0 1.212778681381e0 1.776463548204e0 -1.297761513122e-1 -6.633393922783e-2 -1.513565034757e-1 8.313756026621e-4 3.142561150111e-3 4.245976583745e-3 1.940128554510e-3 5.297271656915e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.233352203339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.021798000355e0 -5.652370158216e-2 1.655872270487e0 1.377601514757e0 1.591157150267e0 -1.418258852831e-1 -8.514977612076e-2 -1.361607074643e-1 4.832373537410e-4 1.686356839813e-3 1.653779058750e-3 2.076022054016e-3 6.839426168462e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.233288260092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.016169278081e0 -5.211252108590e-2 1.619873865783e0 1.362189868792e0 1.635585399599e0 -1.362787102306e-1 -8.219113530478e-2 -1.367262017924e-1 5.441360457408e-4 1.830205362141e-3 1.805134900833e-3 1.986330992973e-3 6.126089496574e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.198398331079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.954248941245e0 -6.842287458090e-3 1.581446722198e0 1.381142439734e0 1.607132184293e0 -1.217957753230e-1 -8.308120837291e-2 -1.229193984085e-1 7.528351418602e-4 2.778465054137e-3 1.531204691760e-3 3.200990916078e-3 8.032173671554e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.219176801524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.990684118704e0 -3.381841094955e-2 1.592851282538e0 1.436370329661e0 1.580682277879e0 -1.336632529604e-1 -9.102161968350e-2 -1.301889301444e-1 6.239553698589e-4 2.430659732452e-3 1.138413832132e-3 2.487174469817e-3 6.008030755707e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.215830724399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.986217032293e0 -2.913857842741e-2 1.551282981466e0 1.453811430760e0 1.599324634855e0 -1.279358262073e-1 -9.229277997996e-2 -1.328945645104e-1 6.876225472116e-4 2.707818654768e-3 7.789022127111e-4 2.574967766061e-3 7.070829695816e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.182035929905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.620263262126e0 1.852920173637e-1 1.432534873099e0 1.365726575064e0 1.690963791399e0 -2.757360178941e-2 -5.615830991973e-2 -6.717775192950e-2 5.352834903372e-3 1.206349406716e-2 7.286410939175e-3 9.152728713332e-3 4.309605867860e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.171887122765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.621640752939e0 1.844529622215e-1 1.721986988259e0 1.456295097334e0 1.313782809721e0 -7.836759780999e-2 -8.368176977099e-2 -4.714010228152e-3 5.216964108600e-3 1.069783918660e-2 6.393448719506e-3 1.323878221969e-2 4.944855863797e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.158977232570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.562641308748e0 2.160148089938e-1 1.416864912821e0 1.347046198229e0 1.673380088876e0 8.863446055623e-4 -4.715538431259e-2 -5.321899817242e-2 6.341514961567e-3 1.283590364798e-2 8.484951742682e-3 9.496481053121e-3 5.359101376319e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.180066712124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.645320724672e0 1.726617894622e-1 1.645457427146e0 1.659812612988e0 1.217362058672e0 -7.048894828295e-2 -1.360702514496e-1 5.246046280047e-3 5.368460855115e-3 1.208348965943e-2 4.632771267041e-3 1.365995240978e-2 5.020578444507e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.180899292939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.642990289411e0 1.735938111240e-1 1.612504987426e0 1.582175518143e0 1.325672569433e0 -6.911835404525e-2 -1.155285103679e-1 -1.219392972035e-2 5.459743120534e-3 1.158412416759e-2 5.433049457066e-3 1.321960368565e-2 5.106391104972e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.212167658639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.674926132607e0 1.548832596914e-1 1.717915785634e0 1.243942761673e0 1.543266679833e0 -6.971346566750e-2 -4.680252415961e-2 -4.117867977377e-2 4.096068805561e-3 7.834785311540e-3 8.946532437630e-3 9.544398012399e-3 4.505924234928e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985417257639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236763454334e0 3.829753455139e-1 1.566265199730e0 1.246189843649e0 1.236291532310e0 4.603867190065e-2 4.682568893851e-2 1.662540717351e-1 7.685282432915e-3 9.761405955730e-3 1.864836904448e-2 1.282825930342e-2 8.890132791688e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.109047825495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.447079852727e0 2.746311739088e-1 1.656067706366e0 1.243580359814e0 1.420804899301e0 -2.623296258523e-2 2.433168855263e-3 4.518011416203e-2 5.056470361869e-3 9.097602672206e-3 1.299621732359e-2 1.174489470416e-2 6.608327884221e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.233004798128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.725234198332e0 1.273023446754e-1 1.581815974074e0 1.562238565569e0 1.478352064216e0 -8.209611748090e-2 -1.305656366686e-1 -6.299779619796e-2 3.666366212164e-3 9.234329341423e-3 4.577386603595e-3 1.203136011758e-2 4.211759333957e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.247648007102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.771431064396e0 1.013949505551e-1 1.625968542110e0 1.547893867992e0 1.470618866631e0 -9.305658668260e-2 -1.257549664996e-1 -7.979013401873e-2 3.551413403953e-3 9.591568879968e-3 4.248009520776e-3 8.607810569012e-3 2.943600245203e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.241643810036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.757140427511e0 1.119511087155e-1 1.538390830705e0 1.625183177793e0 1.467148960072e0 -7.847102909759e-2 -1.423159365735e-1 -6.862823307970e-2 4.183087857287e-3 1.022358036441e-2 3.338184315233e-3 9.923691762887e-3 3.575959689662e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.194452723518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.637574365380e0 1.737460189936e-1 1.664372695049e0 1.279348689870e0 1.524961487383e0 -5.922017734619e-2 -4.799001855876e-2 -1.588840229311e-2 4.886819280835e-3 8.608338998429e-3 9.121400618263e-3 9.807678517020e-3 5.123827624688e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.178095939592e-1" y3="-1.715559538227e-1" z3="-6.510450785278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187387589735e0" y3="6.764401394741e-1" z3="-7.566972029273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.326752875371e-1" y3="2.049327496376e0" z3="8.377135595265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.396014038818e-1" y3="2.930814038799e0" z3="2.505907828135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.530427444975e0" y3="-1.451908266480e-1" z3="3.045373981362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256720549452e0" y3="5.970804963269e-1" z3="3.360748948391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.397113877735e0" y3="2.100023770184e0" z3="2.645771315796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.564503075424e0" y3="2.882980082987e0" z3="2.558823763151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939417439596e0" y3="-3.343473220314e-2" z3="-2.777005433893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740308774047e0" y3="6.035144084473e-1" z3="2.397379412704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718120461800e0" y3="2.154369197574e0" z3="1.182621219379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904372065575e0" y3="3.004696723628e0" z3="8.993697743137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408354913645e0" y3="-1.056334610104e-1" z3="-5.397615799908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154922268751e0" y3="6.402757070160e-1" z3="-8.861074448870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.356325514644e0" y3="2.053211441827e0" z3="1.953184031752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.522778097234e0" y3="2.917197140838e0" z3="2.977437657070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.914664553471e0" y3="-1.424082161613e-1" z3="3.010754081727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594298401649e0" y3="6.238155796346e-1" z3="3.214121488394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.694137462325e0" y3="2.125653633395e0" z3="2.298883153601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859712355884e0" y3="2.876743926035e0" z3="2.040395226775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228472513413e1" y3="-8.290976912100e-2" z3="-2.277738765121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111412678429e1" y3="5.784237548428e-1" z3="2.642520122464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104758845029e1" y3="2.121459963030e0" z3="1.240796328614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228304199809e1" y3="2.858125126649e0" z3="2.501660416696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478173508170e1" y3="-4.665310252498e-2" z3="-7.030976870736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353181915537e1" y3="6.053224261232e-1" z3="-7.850088122689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349344729662e1" y3="2.041849252628e0" z3="3.619328638908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465173240199e1" y3="2.957911621139e0" z3="2.229091166380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.736418956118e1" y3="-1.235359942974e-1" z3="1.614030602585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.585400802636e1" y3="8.165400421718e-1" z3="2.263139570607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589988701502e1" y3="2.261668983762e0" z3="2.691908304183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719463770556e1" y3="2.809150650843e0" z3="1.730105404067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970487701292e1" y3="-2.042142554924e-2" z3="-1.437086387422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860028449250e1" y3="7.040218971292e-1" z3="2.656077090366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844074320126e1" y3="2.165255629109e0" z3="1.201370303943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.953550297998e1" y3="3.069456218731e0" z3="8.711630482749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.639427730082e-2" y3="4.278965521696e0" z3="1.046326596701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205543410003e0" y3="4.952468166532e0" z3="8.697149195627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230925322441e0" y3="6.324929715687e0" z3="-9.026932594226e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.517751487599e-2" y3="7.089561616062e0" z3="-6.285624419996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.417312214335e0" y3="4.220706151908e0" z3="-2.120752568994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112457323760e0" y3="4.956710470858e0" z3="-7.839743124099e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284170897993e0" y3="6.338807681139e0" z3="-1.431919090398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.411230196759e0" y3="7.000094168059e0" z3="2.873120183129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854199317262e0" y3="4.506992084142e0" z3="2.679857406967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.659590554446e0" y3="5.088812562391e0" z3="-5.516046978720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.622265443136e0" y3="6.371161609916e0" z3="2.074723742690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936852204506e0" y3="6.997007456806e0" z3="3.144585009867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.347288795399e0" y3="4.270158579885e0" z3="1.469116921650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164955386113e0" y3="4.950638582931e0" z3="1.073586822521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.100390609900e0" y3="6.322528724218e0" z3="-1.091714049371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409823918544e0" y3="7.079544703237e0" z3="-7.260846844726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818691052580e0" y3="4.219253300952e0" z3="-2.208551218267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.481923206529e0" y3="4.934950623336e0" z3="-1.217640717469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641858594329e0" y3="6.351512081151e0" z3="-5.511230186785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804037032940e0" y3="6.963304591862e0" z3="3.271360249458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225463793517e1" y3="4.319487616828e0" z3="2.216250165392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107767765935e1" y3="5.006291268629e0" z3="-4.466002296882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101228113320e1" y3="6.332009001193e0" z3="1.980642451428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227904473189e1" y3="7.042369400986e0" z3="2.228361802154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471221181954e1" y3="4.368238528211e0" z3="2.386152139734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353080604799e1" y3="4.995506699932e0" z3="1.639196782939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346101460453e1" y3="6.324884179436e0" z3="-1.026187800646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475277955891e1" y3="7.036523415124e0" z3="-1.771637937416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729502735439e1" y3="4.180929907244e0" z3="-1.550716885204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.583278152874e1" y3="5.040433017458e0" z3="-4.603389790552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.609652647534e1" y3="6.370835349402e0" z3="-9.340707242295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710721154522e1" y3="7.221821446802e0" z3="2.525132559599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959503058379e1" y3="4.551056666305e0" z3="2.774901403837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.833596194507e1" y3="5.167422930147e0" z3="-9.135085140501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851435078669e1" y3="6.456717024547e0" z3="1.786216920604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982700205482e1" y3="7.123261439344e0" z3="2.901070057202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.291003462558e-2" y3="8.392517925173e0" z3="3.131036730116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.280378662601e0" y3="9.203069553084e0" z3="1.858644485293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270135784478e0" y3="1.068088266189e1" z3="2.003704091293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.813561451924e-2" y3="1.144611226558e1" z3="2.356436110752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.545311628168e0" y3="8.423928074605e0" z3="7.583910846707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.043879129021e0" y3="9.251195184743e0" z3="1.535665842618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.175821240059e0" y3="1.075300329711e1" z3="2.979011654613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422073601827e0" y3="1.142756698852e1" z3="-1.030061206031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.808585609932e0" y3="8.420996972722e0" z3="1.052423074856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700349222088e0" y3="9.329930970990e0" z3="3.313906942892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.628917375745e0" y3="1.064600678684e1" z3="-5.814439445862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.009521810963e0" y3="1.144872363007e1" z3="-4.831347183185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432221452653e0" y3="8.411768838830e0" z3="3.470817351557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.274904606196e0" y3="9.329292208379e0" z3="1.470955526156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133281217794e0" y3="1.079560827418e1" z3="3.276769907076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.335911067711e0" y3="1.145382388703e1" z3="1.858530425830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.937070989824e0" y3="8.415276888397e0" z3="1.594753045348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.529134983164e0" y3="9.291044603017e0" z3="9.595756743635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604378503670e0" y3="1.072095399110e1" z3="1.897792721155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.755353645684e0" y3="1.143654006290e1" z3="3.554348416631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224296250199e1" y3="8.456284701603e0" z3="1.087326719927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111392539221e1" y3="9.325319239407e0" z3="3.344329460592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110215136931e1" y3="1.067701255638e1" z3="-7.811524821377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232832002387e1" y3="1.139898410034e1" z3="-9.502117296411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486855852117e1" y3="8.355552619136e0" z3="2.977798109440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.367193809343e1" y3="9.189394617874e0" z3="1.343282215500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355661530502e1" y3="1.082941274098e1" z3="2.999605599838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477174538348e1" y3="1.149441342161e1" z3="2.564554454967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715302850436e1" y3="8.666229278681e0" z3="3.006828190355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596800825224e1" y3="9.266644054964e0" z3="1.349541491203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598943719845e1" y3="1.070870835374e1" z3="1.467216413212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718775150203e1" y3="1.142294041356e1" z3="-2.034170509581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965943199046e1" y3="8.520214868746e0" z3="1.522453360042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844480248369e1" y3="9.241199463041e0" z3="1.767323360451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843594051926e1" y3="1.061375799009e1" z3="-3.194674656714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969958578526e1" y3="1.139341889374e1" z3="-3.250123679681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.036795713261e-2" y3="1.280697078905e1" z3="-3.927735834529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.286367653056e0" y3="1.354209761478e1" z3="-1.771960877167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.305858803813e0" y3="1.488490052156e1" z3="2.620977369378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.795047310238e-2" y3="1.566099010937e1" z3="8.011521815371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504310796500e0" y3="1.279172596243e1" z3="2.356505095290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249655235371e0" y3="1.348546221924e1" z3="2.788126567217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286888093315e0" y3="1.488723198409e1" z3="1.547738923113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478103895602e0" y3="1.563745794109e1" z3="3.398436530480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.849247965519e0" y3="1.285080505800e1" z3="-2.592744937177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685580098763e0" y3="1.349726131443e1" z3="3.088645946161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715954794193e0" y3="1.489061900675e1" z3="3.512819527254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892194009884e0" y3="1.561652382248e1" z3="2.247293378351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415176465491e0" y3="1.281245135904e1" z3="-2.409346868548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121030111799e0" y3="1.353350260389e1" z3="-1.886511489020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.111560704681e0" y3="1.490699444516e1" z3="1.543379102553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379419890917e0" y3="1.555674518929e1" z3="3.133768952273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842626532859e0" y3="1.278365584806e1" z3="2.843229693487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631527158972e0" y3="1.349842797470e1" z3="2.213222135800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591757011452e0" y3="1.489054315910e1" z3="3.359139659399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.797106540413e0" y3="1.562359309465e1" z3="2.909651654767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220832570446e1" y3="1.285989005767e1" z3="-2.208458969782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099052842045e1" y3="1.347299795459e1" z3="2.998675715175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101642061489e1" y3="1.486100857291e1" z3="3.058601402285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225200937291e1" y3="1.559109658020e1" z3="2.744232083916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480072940014e1" y3="1.284135933906e1" z3="-8.980507467308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350146939383e1" y3="1.354105735734e1" z3="-1.820359830283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350930808652e1" y3="1.490296138338e1" z3="1.755437479063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476689018399e1" y3="1.561680197587e1" z3="2.078622394436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725994461124e1" y3="1.280343714439e1" z3="2.512348900777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602742292398e1" y3="1.353778760241e1" z3="2.265112159357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598684065166e1" y3="1.493808257196e1" z3="3.541294116799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722091943905e1" y3="1.562659428608e1" z3="2.935759214128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958205903207e1" y3="1.280428119177e1" z3="-2.912696183827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843925702374e1" y3="1.350133399565e1" z3="2.988756725558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843930739803e1" y3="1.491234484707e1" z3="3.316277127702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961601991646e1" y3="1.564509554035e1" z3="1.798710221690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.104339725285e-1" y3="1.707986732326e1" z3="2.512203355419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278417348145e0" y3="1.779197712592e1" z3="3.428953099865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244623687431e0" y3="1.909795200190e1" z3="3.691653455625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.585678337516e-2" y3="1.971433939389e1" z3="-1.624351131118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422148841740e0" y3="1.705018548462e1" z3="-5.268027231999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114734610494e0" y3="1.769009398447e1" z3="-3.543015872217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231014058616e0" y3="1.911328568743e1" z3="-3.089300489658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475478583230e0" y3="1.980153252144e1" z3="-2.581666928159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901056867201e0" y3="1.703777284211e1" z3="3.380075952036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711209443126e0" y3="1.770685551015e1" z3="-5.255428092699e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704416925683e0" y3="1.910830118930e1" z3="-3.405512854398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904492302851e0" y3="1.969980359720e1" z3="-2.524826269771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.297228396276e0" y3="1.701345063382e1" z3="2.429850992551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105973831797e0" y3="1.773537508310e1" z3="3.179789693444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143932784083e0" y3="1.904780559128e1" z3="-1.232435808439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.326471258916e0" y3="1.973981459182e1" z3="-3.779895097892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825264326794e0" y3="1.705405512695e1" z3="-5.217412220933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.509097241530e0" y3="1.769357740543e1" z3="-4.670278795977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606767303667e0" y3="1.910495712984e1" z3="-3.782561521418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834319225519e0" y3="1.979989534636e1" z3="-1.856793633934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236443839869e1" y3="1.701996762815e1" z3="2.414258494240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113854297944e1" y3="1.769203911039e1" z3="-4.052120447324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108439883538e1" y3="1.909786818888e1" z3="-4.042726899798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230546924396e1" y3="1.971822281919e1" z3="-3.032463424062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474888711454e1" y3="1.703771928883e1" z3="3.111894436607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354963320579e1" y3="1.774550327034e1" z3="3.059338981087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350905799446e1" y3="1.906311300554e1" z3="-7.238406190933e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473159649751e1" y3="1.978658762613e1" z3="-4.719962340472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721116241450e1" y3="1.704613961465e1" z3="-4.709040037622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596345054722e1" y3="1.770138147318e1" z3="7.746067508763e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596807419142e1" y3="1.914920680528e1" z3="-3.038137173138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723344044054e1" y3="1.981906874897e1" z3="-4.706723886730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966626274704e1" y3="1.705683095497e1" z3="1.966710185537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847466877447e1" y3="1.770570388157e1" z3="9.484805179621e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842297390960e1" y3="1.909435810437e1" z3="-4.375568310006e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964070442983e1" y3="1.961511738026e1" z3="-3.023111378790e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.280631871441e-1" y3="1.632653079219e1" z3="-1.873369436713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.392249280589e0" y3="1.688562075180e1" z3="-1.916433586669e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.309526681378e1" y3="1.680938589788e1" z3="-1.921920765399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.227264470366e0" y3="1.435491478157e1" z3="-1.801902070240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.012614557773e1" y3="1.431206798607e1" z3="-1.852149786222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705944768846e1" y3="1.415049279253e1" z3="-1.825922920778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.170660125672e-1" y3="9.877230172574e0" z3="-1.285414128580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.117963178280e0" y3="9.605597394456e0" z3="-1.299124370698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413196330398e1" y3="9.913381575257e0" z3="-1.225599401830e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.697575632803e0" y3="7.989530627486e0" z3="-1.320662214175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.084227114013e1" y3="8.068256005381e0" z3="-1.289061863345e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.797619717723e1" y3="7.204182388690e0" z3="-1.303251200640e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.787912285943e0" y3="2.653252176384e0" z3="-1.022676650564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.681904137805e0" y3="2.761138942527e0" z3="-1.174425093374e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.361240496125e1" y3="3.172054811313e0" z3="-1.352154408890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.099950063927e0" y3="1.334689581268e0" z3="-1.381280772745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.561027828116e0" y3="1.303679519717e0" z3="-1.367730703474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.672735749907e1" y3="7.280463581094e-1" z3="-1.235681513438e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1178,-.1716,-.0651;-1.1874,.6764,-.0757;-.9327,2.0493,.0838;.2396,2.9308,.2506;2.5304,-.1452,.3045;1.2567,.5971,.3361;1.3971,2.1,.2646;2.5645,2.883,.2559;4.9394,-.0334,-.0278;3.7403,.6035,.2397;3.7181,2.1544,.1183;4.9044,3.0047,.0899;7.4084,-.1056,-.054;6.1549,.6403,-.0886;6.3563,2.0532,.1953;7.5228,2.9172,.2977;9.9147,-.1424,.3011;8.5943,.6238,.3214;8.6941,2.1257,.2299;9.8597,2.8767,.204;12.2847,-.0829,-.0228;11.1141,.5784,.2643;11.0476,2.1215,.1241;12.283,2.8581,.2502;14.7817,-.0467,-.0703;13.5318,.6053,-.0785;13.4934,2.0418,.3619;14.6517,2.9579,.2229;17.3642,-.1235,.1614;15.854,.8165,.2263;15.8999,2.2617,.2692;17.1946,2.8092,.173;19.7049,-.0204,-.0144;18.6003,.704,.2656;18.4407,2.1653,.1201;19.5355,3.0695,.0871;-.0164,4.279,.1046;-1.2055,4.9525,.087;-1.2309,6.3249,-.009;.0152,7.0896,-.0629;2.4173,4.2207,-.0212;1.1125,4.9567,-.0078;1.2842,6.3388,-.0143;2.4112,7.0001,.2873;4.8542,4.507,.268;3.6596,5.0888,-.0552;3.6223,6.3712,.2075;4.9369,6.997,.3145;7.3473,4.2702,.1469;6.165,4.9506,.1074;6.1004,6.3225,-.0109;7.4098,7.0795,-.0726;9.8187,4.2193,-.0221;8.4819,4.935,-.0122;8.6419,6.3515,-.0551;9.804,6.9633,.3271;12.2546,4.3195,.2216;11.0777,5.0063,-.0447;11.0123,6.332,.1981;12.279,7.0424,.2228;14.7122,4.3682,.2386;13.5308,4.9955,.1639;13.461,6.3249,-.0103;14.7528,7.0365,-.0177;17.295,4.1809,-.0155;15.8328,5.0404,-.046;16.0965,6.3708,-.0934;17.1072,7.2218,.2525;19.595,4.5511,.2775;18.336,5.1674,-.0914;18.5144,6.4567,.1786;19.827,7.1233,.2901;-.0829,8.3925,.3131;-1.2804,9.2031,.1859;-1.2701,10.6809,.2004;-.0981,11.4461,.2356;2.5453,8.4239,.0758;1.0439,9.2512,.1536;1.1758,10.753,.2979;2.4221,11.4276,-.103;4.8086,8.421,.1052;3.7003,9.3299,.3314;3.6289,10.646,-.0581;5.0095,11.4487,-.0483;7.4322,8.4118,.3471;6.2749,9.3293,.1471;6.1333,10.7956,.3277;7.3359,11.4538,.1859;9.9371,8.4153,.1595;8.5291,9.291,.096;8.6044,10.721,.1898;9.7554,11.4365,.0036;12.243,8.4563,.1087;11.1139,9.3253,.3344;11.1022,10.677,-.0781;12.3283,11.399,-.095;14.8686,8.3556,.2978;13.6719,9.1894,.1343;13.5566,10.8294,.3;14.7717,11.4944,.2565;17.153,8.6662,.3007;15.968,9.2666,.135;15.9894,10.7087,.1467;17.1878,11.4229,-.0203;19.6594,8.5202,.1522;18.4448,9.2412,.1767;18.4359,10.6138,-.0319;19.6996,11.3934,-.0325;.0104,12.807,-.0393;-1.2864,13.5421,-.0177;-1.3059,14.8849,.2621;-.098,15.661,.0801;2.5043,12.7917,.2357;1.2497,13.4855,.2788;1.2869,14.8872,.1548;2.4781,15.6375,.3398;4.8492,12.8508,-.0259;3.6856,13.4973,.3089;3.716,14.8906,.3513;4.8922,15.6165,.2247;7.4152,12.8125,-.0241;6.121,13.5335,-.0189;6.1116,14.907,.1543;7.3794,15.5567,.3134;9.8426,12.7837,.2843;8.6315,13.4984,.2213;8.5918,14.8905,.3359;9.7971,15.6236,.291;12.2083,12.8599,-.0221;10.9905,13.473,.2999;11.0164,14.861,.3059;12.252,15.5911,.2744;14.8007,12.8414,-.0898;13.5015,13.5411,-.0182;13.5093,14.903,.1755;14.7669,15.6168,.2079;17.2599,12.8034,.2512;16.0274,13.5378,.2265;15.9868,14.9381,.3541;17.2209,15.6266,.2936;19.5821,12.8043,-.0291;18.4393,13.5013,.2989;18.4393,14.9123,.3316;19.616,15.6451,.1799;-.1104,17.0799,.2512;-1.2784,17.792,.3429;-1.2446,19.098,.0369;-.0359,19.7143,-.0162;2.4221,17.0502,-.0527;1.1147,17.6901,-.0354;1.231,19.1133,-.0309;2.4755,19.8015,-.0258;4.9011,17.0378,.338;3.7112,17.7069,-.0053;3.7044,19.1083,-.0341;4.9045,19.6998,-.0252;7.2972,17.0135,.243;6.106,17.7354,.318;6.1439,19.0478,-.0123;7.3265,19.7398,-.0378;9.8253,17.0541,-.0522;8.5091,17.6936,-.0467;8.6068,19.105,-.0378;9.8343,19.7999,-.0186;12.3644,17.02,.2414;11.1385,17.692,-.0405;11.0844,19.0979,-.0404;12.3055,19.7182,-.0303;14.7489,17.0377,.3112;13.5496,17.7455,.3059;13.5091,19.0631,-.0072;14.7316,19.7866,-.0472;17.2112,17.0461,-.0471;15.9635,17.7014,.0077;15.9681,19.1492,-.0304;17.2334,19.8191,-.0471;19.6663,17.0568,.1967;18.4747,17.7057,.0095;18.423,19.0944,-.0044;19.6407,19.6151,-.0302;-.4281,16.3265,-1.8734;6.3922,16.8856,-1.9164;13.0953,16.8094,-1.9219;2.2273,14.3549,-1.8019;10.1261,14.3121,-1.8521;17.0594,14.1505,-1.8259;.5171,9.8772,-1.2854;7.118,9.6056,-1.2991;14.132,9.9134,-1.2256;3.6976,7.9895,-1.3207;10.8423,8.0683,-1.2891;17.9762,7.2042,-1.3033;-1.7879,2.6533,-1.0227;5.6819,2.7611,-1.1744;13.6124,3.1721,-1.3522;2.1,1.3347,-1.3813;9.561,1.3037,-1.3677;16.7274,.728,-1.2357;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="23">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.178095939592e-1" y3="-1.715559538227e-1" z3="-6.510450785278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187387589735e0" y3="6.764401394741e-1" z3="-7.566972029273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.326752875371e-1" y3="2.049327496376e0" z3="8.377135595265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.396014038818e-1" y3="2.930814038799e0" z3="2.505907828135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.530427444975e0" y3="-1.451908266480e-1" z3="3.045373981362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256720549452e0" y3="5.970804963269e-1" z3="3.360748948391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.397113877735e0" y3="2.100023770184e0" z3="2.645771315796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.564503075424e0" y3="2.882980082987e0" z3="2.558823763151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939417439596e0" y3="-3.343473220314e-2" z3="-2.777005433893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740308774047e0" y3="6.035144084473e-1" z3="2.397379412704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718120461800e0" y3="2.154369197574e0" z3="1.182621219379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904372065575e0" y3="3.004696723628e0" z3="8.993697743137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408354913645e0" y3="-1.056334610104e-1" z3="-5.397615799908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154922268751e0" y3="6.402757070160e-1" z3="-8.861074448870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.356325514644e0" y3="2.053211441827e0" z3="1.953184031752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.522778097234e0" y3="2.917197140838e0" z3="2.977437657070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.914664553471e0" y3="-1.424082161613e-1" z3="3.010754081727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594298401649e0" y3="6.238155796346e-1" z3="3.214121488394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.694137462325e0" y3="2.125653633395e0" z3="2.298883153601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859712355884e0" y3="2.876743926035e0" z3="2.040395226775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228472513413e1" y3="-8.290976912100e-2" z3="-2.277738765121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111412678429e1" y3="5.784237548428e-1" z3="2.642520122464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104758845029e1" y3="2.121459963030e0" z3="1.240796328614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228304199809e1" y3="2.858125126649e0" z3="2.501660416696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478173508170e1" y3="-4.665310252498e-2" z3="-7.030976870736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353181915537e1" y3="6.053224261232e-1" z3="-7.850088122689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349344729662e1" y3="2.041849252628e0" z3="3.619328638908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465173240199e1" y3="2.957911621139e0" z3="2.229091166380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.736418956118e1" y3="-1.235359942974e-1" z3="1.614030602585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.585400802636e1" y3="8.165400421718e-1" z3="2.263139570607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589988701502e1" y3="2.261668983762e0" z3="2.691908304183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719463770556e1" y3="2.809150650843e0" z3="1.730105404067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970487701292e1" y3="-2.042142554924e-2" z3="-1.437086387422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860028449250e1" y3="7.040218971292e-1" z3="2.656077090366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844074320126e1" y3="2.165255629109e0" z3="1.201370303943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.953550297998e1" y3="3.069456218731e0" z3="8.711630482749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.639427730082e-2" y3="4.278965521696e0" z3="1.046326596701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205543410003e0" y3="4.952468166532e0" z3="8.697149195627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230925322441e0" y3="6.324929715687e0" z3="-9.026932594226e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.517751487599e-2" y3="7.089561616062e0" z3="-6.285624419996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.417312214335e0" y3="4.220706151908e0" z3="-2.120752568994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112457323760e0" y3="4.956710470858e0" z3="-7.839743124099e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284170897993e0" y3="6.338807681139e0" z3="-1.431919090398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.411230196759e0" y3="7.000094168059e0" z3="2.873120183129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854199317262e0" y3="4.506992084142e0" z3="2.679857406967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.659590554446e0" y3="5.088812562391e0" z3="-5.516046978720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.622265443136e0" y3="6.371161609916e0" z3="2.074723742690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936852204506e0" y3="6.997007456806e0" z3="3.144585009867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.347288795399e0" y3="4.270158579885e0" z3="1.469116921650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164955386113e0" y3="4.950638582931e0" z3="1.073586822521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.100390609900e0" y3="6.322528724218e0" z3="-1.091714049371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409823918544e0" y3="7.079544703237e0" z3="-7.260846844726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818691052580e0" y3="4.219253300952e0" z3="-2.208551218267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.481923206529e0" y3="4.934950623336e0" z3="-1.217640717469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641858594329e0" y3="6.351512081151e0" z3="-5.511230186785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804037032940e0" y3="6.963304591862e0" z3="3.271360249458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225463793517e1" y3="4.319487616828e0" z3="2.216250165392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107767765935e1" y3="5.006291268629e0" z3="-4.466002296882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101228113320e1" y3="6.332009001193e0" z3="1.980642451428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227904473189e1" y3="7.042369400986e0" z3="2.228361802154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471221181954e1" y3="4.368238528211e0" z3="2.386152139734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353080604799e1" y3="4.995506699932e0" z3="1.639196782939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346101460453e1" y3="6.324884179436e0" z3="-1.026187800646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475277955891e1" y3="7.036523415124e0" z3="-1.771637937416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729502735439e1" y3="4.180929907244e0" z3="-1.550716885204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.583278152874e1" y3="5.040433017458e0" z3="-4.603389790552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.609652647534e1" y3="6.370835349402e0" z3="-9.340707242295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710721154522e1" y3="7.221821446802e0" z3="2.525132559599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959503058379e1" y3="4.551056666305e0" z3="2.774901403837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.833596194507e1" y3="5.167422930147e0" z3="-9.135085140501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851435078669e1" y3="6.456717024547e0" z3="1.786216920604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982700205482e1" y3="7.123261439344e0" z3="2.901070057202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.291003462558e-2" y3="8.392517925173e0" z3="3.131036730116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.280378662601e0" y3="9.203069553084e0" z3="1.858644485293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270135784478e0" y3="1.068088266189e1" z3="2.003704091293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.813561451924e-2" y3="1.144611226558e1" z3="2.356436110752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.545311628168e0" y3="8.423928074605e0" z3="7.583910846707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.043879129021e0" y3="9.251195184743e0" z3="1.535665842618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.175821240059e0" y3="1.075300329711e1" z3="2.979011654613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422073601827e0" y3="1.142756698852e1" z3="-1.030061206031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.808585609932e0" y3="8.420996972722e0" z3="1.052423074856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700349222088e0" y3="9.329930970990e0" z3="3.313906942892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.628917375745e0" y3="1.064600678684e1" z3="-5.814439445862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.009521810963e0" y3="1.144872363007e1" z3="-4.831347183185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432221452653e0" y3="8.411768838830e0" z3="3.470817351557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.274904606196e0" y3="9.329292208379e0" z3="1.470955526156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133281217794e0" y3="1.079560827418e1" z3="3.276769907076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.335911067711e0" y3="1.145382388703e1" z3="1.858530425830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.937070989824e0" y3="8.415276888397e0" z3="1.594753045348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.529134983164e0" y3="9.291044603017e0" z3="9.595756743635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604378503670e0" y3="1.072095399110e1" z3="1.897792721155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.755353645684e0" y3="1.143654006290e1" z3="3.554348416631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224296250199e1" y3="8.456284701603e0" z3="1.087326719927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111392539221e1" y3="9.325319239407e0" z3="3.344329460592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110215136931e1" y3="1.067701255638e1" z3="-7.811524821377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232832002387e1" y3="1.139898410034e1" z3="-9.502117296411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.486855852117e1" y3="8.355552619136e0" z3="2.977798109440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.367193809343e1" y3="9.189394617874e0" z3="1.343282215500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355661530502e1" y3="1.082941274098e1" z3="2.999605599838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477174538348e1" y3="1.149441342161e1" z3="2.564554454967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715302850436e1" y3="8.666229278681e0" z3="3.006828190355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596800825224e1" y3="9.266644054964e0" z3="1.349541491203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598943719845e1" y3="1.070870835374e1" z3="1.467216413212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718775150203e1" y3="1.142294041356e1" z3="-2.034170509581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965943199046e1" y3="8.520214868746e0" z3="1.522453360042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844480248369e1" y3="9.241199463041e0" z3="1.767323360451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843594051926e1" y3="1.061375799009e1" z3="-3.194674656714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969958578526e1" y3="1.139341889374e1" z3="-3.250123679681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.036795713261e-2" y3="1.280697078905e1" z3="-3.927735834529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.286367653056e0" y3="1.354209761478e1" z3="-1.771960877167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.305858803813e0" y3="1.488490052156e1" z3="2.620977369378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.795047310238e-2" y3="1.566099010937e1" z3="8.011521815371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504310796500e0" y3="1.279172596243e1" z3="2.356505095290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249655235371e0" y3="1.348546221924e1" z3="2.788126567217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286888093315e0" y3="1.488723198409e1" z3="1.547738923113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478103895602e0" y3="1.563745794109e1" z3="3.398436530480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.849247965519e0" y3="1.285080505800e1" z3="-2.592744937177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685580098763e0" y3="1.349726131443e1" z3="3.088645946161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715954794193e0" y3="1.489061900675e1" z3="3.512819527254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892194009884e0" y3="1.561652382248e1" z3="2.247293378351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415176465491e0" y3="1.281245135904e1" z3="-2.409346868548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121030111799e0" y3="1.353350260389e1" z3="-1.886511489020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.111560704681e0" y3="1.490699444516e1" z3="1.543379102553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379419890917e0" y3="1.555674518929e1" z3="3.133768952273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842626532859e0" y3="1.278365584806e1" z3="2.843229693487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631527158972e0" y3="1.349842797470e1" z3="2.213222135800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591757011452e0" y3="1.489054315910e1" z3="3.359139659399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.797106540413e0" y3="1.562359309465e1" z3="2.909651654767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220832570446e1" y3="1.285989005767e1" z3="-2.208458969782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099052842045e1" y3="1.347299795459e1" z3="2.998675715175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101642061489e1" y3="1.486100857291e1" z3="3.058601402285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225200937291e1" y3="1.559109658020e1" z3="2.744232083916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480072940014e1" y3="1.284135933906e1" z3="-8.980507467308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350146939383e1" y3="1.354105735734e1" z3="-1.820359830283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350930808652e1" y3="1.490296138338e1" z3="1.755437479063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476689018399e1" y3="1.561680197587e1" z3="2.078622394436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725994461124e1" y3="1.280343714439e1" z3="2.512348900777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602742292398e1" y3="1.353778760241e1" z3="2.265112159357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598684065166e1" y3="1.493808257196e1" z3="3.541294116799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722091943905e1" y3="1.562659428608e1" z3="2.935759214128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958205903207e1" y3="1.280428119177e1" z3="-2.912696183827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843925702374e1" y3="1.350133399565e1" z3="2.988756725558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843930739803e1" y3="1.491234484707e1" z3="3.316277127702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961601991646e1" y3="1.564509554035e1" z3="1.798710221690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.104339725285e-1" y3="1.707986732326e1" z3="2.512203355419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278417348145e0" y3="1.779197712592e1" z3="3.428953099865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244623687431e0" y3="1.909795200190e1" z3="3.691653455625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.585678337516e-2" y3="1.971433939389e1" z3="-1.624351131118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422148841740e0" y3="1.705018548462e1" z3="-5.268027231999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114734610494e0" y3="1.769009398447e1" z3="-3.543015872217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231014058616e0" y3="1.911328568743e1" z3="-3.089300489658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475478583230e0" y3="1.980153252144e1" z3="-2.581666928159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901056867201e0" y3="1.703777284211e1" z3="3.380075952036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711209443126e0" y3="1.770685551015e1" z3="-5.255428092699e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704416925683e0" y3="1.910830118930e1" z3="-3.405512854398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904492302851e0" y3="1.969980359720e1" z3="-2.524826269771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.297228396276e0" y3="1.701345063382e1" z3="2.429850992551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105973831797e0" y3="1.773537508310e1" z3="3.179789693444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143932784083e0" y3="1.904780559128e1" z3="-1.232435808439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.326471258916e0" y3="1.973981459182e1" z3="-3.779895097892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825264326794e0" y3="1.705405512695e1" z3="-5.217412220933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.509097241530e0" y3="1.769357740543e1" z3="-4.670278795977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606767303667e0" y3="1.910495712984e1" z3="-3.782561521418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834319225519e0" y3="1.979989534636e1" z3="-1.856793633934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236443839869e1" y3="1.701996762815e1" z3="2.414258494240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113854297944e1" y3="1.769203911039e1" z3="-4.052120447324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108439883538e1" y3="1.909786818888e1" z3="-4.042726899798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230546924396e1" y3="1.971822281919e1" z3="-3.032463424062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474888711454e1" y3="1.703771928883e1" z3="3.111894436607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354963320579e1" y3="1.774550327034e1" z3="3.059338981087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350905799446e1" y3="1.906311300554e1" z3="-7.238406190933e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473159649751e1" y3="1.978658762613e1" z3="-4.719962340472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721116241450e1" y3="1.704613961465e1" z3="-4.709040037622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596345054722e1" y3="1.770138147318e1" z3="7.746067508763e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596807419142e1" y3="1.914920680528e1" z3="-3.038137173138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723344044054e1" y3="1.981906874897e1" z3="-4.706723886730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966626274704e1" y3="1.705683095497e1" z3="1.966710185537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847466877447e1" y3="1.770570388157e1" z3="9.484805179621e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842297390960e1" y3="1.909435810437e1" z3="-4.375568310006e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964070442983e1" y3="1.961511738026e1" z3="-3.023111378790e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.280631871441e-1" y3="1.632653079219e1" z3="-1.873369436713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.392249280589e0" y3="1.688562075180e1" z3="-1.916433586669e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.309526681378e1" y3="1.680938589788e1" z3="-1.921920765399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.227264470366e0" y3="1.435491478157e1" z3="-1.801902070240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.012614557773e1" y3="1.431206798607e1" z3="-1.852149786222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705944768846e1" y3="1.415049279253e1" z3="-1.825922920778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.170660125672e-1" y3="9.877230172574e0" z3="-1.285414128580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.117963178280e0" y3="9.605597394456e0" z3="-1.299124370698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413196330398e1" y3="9.913381575257e0" z3="-1.225599401830e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.697575632803e0" y3="7.989530627486e0" z3="-1.320662214175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.084227114013e1" y3="8.068256005381e0" z3="-1.289061863345e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.797619717723e1" y3="7.204182388690e0" z3="-1.303251200640e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.787912285943e0" y3="2.653252176384e0" z3="-1.022676650564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.681904137805e0" y3="2.761138942527e0" z3="-1.174425093374e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.361240496125e1" y3="3.172054811313e0" z3="-1.352154408890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.099950063927e0" y3="1.334689581268e0" z3="-1.381280772745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.561027828116e0" y3="1.303679519717e0" z3="-1.367730703474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.672735749907e1" y3="7.280463581094e-1" z3="-1.235681513438e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1178,-.1716,-.0651;-1.1874,.6764,-.0757;-.9327,2.0493,.0838;.2396,2.9308,.2506;2.5304,-.1452,.3045;1.2567,.5971,.3361;1.3971,2.1,.2646;2.5645,2.883,.2559;4.9394,-.0334,-.0278;3.7403,.6035,.2397;3.7181,2.1544,.1183;4.9044,3.0047,.0899;7.4084,-.1056,-.054;6.1549,.6403,-.0886;6.3563,2.0532,.1953;7.5228,2.9172,.2977;9.9147,-.1424,.3011;8.5943,.6238,.3214;8.6941,2.1257,.2299;9.8597,2.8767,.204;12.2847,-.0829,-.0228;11.1141,.5784,.2643;11.0476,2.1215,.1241;12.283,2.8581,.2502;14.7817,-.0467,-.0703;13.5318,.6053,-.0785;13.4934,2.0418,.3619;14.6517,2.9579,.2229;17.3642,-.1235,.1614;15.854,.8165,.2263;15.8999,2.2617,.2692;17.1946,2.8092,.173;19.7049,-.0204,-.0144;18.6003,.704,.2656;18.4407,2.1653,.1201;19.5355,3.0695,.0871;-.0164,4.279,.1046;-1.2055,4.9525,.087;-1.2309,6.3249,-.009;.0152,7.0896,-.0629;2.4173,4.2207,-.0212;1.1125,4.9567,-.0078;1.2842,6.3388,-.0143;2.4112,7.0001,.2873;4.8542,4.507,.268;3.6596,5.0888,-.0552;3.6223,6.3712,.2075;4.9369,6.997,.3145;7.3473,4.2702,.1469;6.165,4.9506,.1074;6.1004,6.3225,-.0109;7.4098,7.0795,-.0726;9.8187,4.2193,-.0221;8.4819,4.935,-.0122;8.6419,6.3515,-.0551;9.804,6.9633,.3271;12.2546,4.3195,.2216;11.0777,5.0063,-.0447;11.0123,6.332,.1981;12.279,7.0424,.2228;14.7122,4.3682,.2386;13.5308,4.9955,.1639;13.461,6.3249,-.0103;14.7528,7.0365,-.0177;17.295,4.1809,-.0155;15.8328,5.0404,-.046;16.0965,6.3708,-.0934;17.1072,7.2218,.2525;19.595,4.5511,.2775;18.336,5.1674,-.0914;18.5144,6.4567,.1786;19.827,7.1233,.2901;-.0829,8.3925,.3131;-1.2804,9.2031,.1859;-1.2701,10.6809,.2004;-.0981,11.4461,.2356;2.5453,8.4239,.0758;1.0439,9.2512,.1536;1.1758,10.753,.2979;2.4221,11.4276,-.103;4.8086,8.421,.1052;3.7003,9.3299,.3314;3.6289,10.646,-.0581;5.0095,11.4487,-.0483;7.4322,8.4118,.3471;6.2749,9.3293,.1471;6.1333,10.7956,.3277;7.3359,11.4538,.1859;9.9371,8.4153,.1595;8.5291,9.291,.096;8.6044,10.721,.1898;9.7554,11.4365,.0036;12.243,8.4563,.1087;11.1139,9.3253,.3344;11.1022,10.677,-.0781;12.3283,11.399,-.095;14.8686,8.3556,.2978;13.6719,9.1894,.1343;13.5566,10.8294,.3;14.7717,11.4944,.2565;17.153,8.6662,.3007;15.968,9.2666,.135;15.9894,10.7087,.1467;17.1878,11.4229,-.0203;19.6594,8.5202,.1522;18.4448,9.2412,.1767;18.4359,10.6138,-.0319;19.6996,11.3934,-.0325;.0104,12.807,-.0393;-1.2864,13.5421,-.0177;-1.3059,14.8849,.2621;-.098,15.661,.0801;2.5043,12.7917,.2357;1.2497,13.4855,.2788;1.2869,14.8872,.1548;2.4781,15.6375,.3398;4.8492,12.8508,-.0259;3.6856,13.4973,.3089;3.716,14.8906,.3513;4.8922,15.6165,.2247;7.4152,12.8125,-.0241;6.121,13.5335,-.0189;6.1116,14.907,.1543;7.3794,15.5567,.3134;9.8426,12.7837,.2843;8.6315,13.4984,.2213;8.5918,14.8905,.3359;9.7971,15.6236,.291;12.2083,12.8599,-.0221;10.9905,13.473,.2999;11.0164,14.861,.3059;12.252,15.5911,.2744;14.8007,12.8414,-.0898;13.5015,13.5411,-.0182;13.5093,14.903,.1755;14.7669,15.6168,.2079;17.2599,12.8034,.2512;16.0274,13.5378,.2265;15.9868,14.9381,.3541;17.2209,15.6266,.2936;19.5821,12.8043,-.0291;18.4393,13.5013,.2989;18.4393,14.9123,.3316;19.616,15.6451,.1799;-.1104,17.0799,.2512;-1.2784,17.792,.3429;-1.2446,19.098,.0369;-.0359,19.7143,-.0162;2.4221,17.0502,-.0527;1.1147,17.6901,-.0354;1.231,19.1133,-.0309;2.4755,19.8015,-.0258;4.9011,17.0378,.338;3.7112,17.7069,-.0053;3.7044,19.1083,-.0341;4.9045,19.6998,-.0252;7.2972,17.0135,.243;6.106,17.7354,.318;6.1439,19.0478,-.0123;7.3265,19.7398,-.0378;9.8253,17.0541,-.0522;8.5091,17.6936,-.0467;8.6068,19.105,-.0378;9.8343,19.7999,-.0186;12.3644,17.02,.2414;11.1385,17.692,-.0405;11.0844,19.0979,-.0404;12.3055,19.7182,-.0303;14.7489,17.0377,.3112;13.5496,17.7455,.3059;13.5091,19.0631,-.0072;14.7316,19.7866,-.0472;17.2112,17.0461,-.0471;15.9635,17.7014,.0077;15.9681,19.1492,-.0304;17.2334,19.8191,-.0471;19.6663,17.0568,.1967;18.4747,17.7057,.0095;18.423,19.0944,-.0044;19.6407,19.6151,-.0302;-.4281,16.3265,-1.8734;6.3922,16.8856,-1.9164;13.0953,16.8094,-1.9219;2.2273,14.3549,-1.8019;10.1261,14.3121,-1.8521;17.0594,14.1505,-1.8259;.5171,9.8772,-1.2854;7.118,9.6056,-1.2991;14.132,9.9134,-1.2256;3.6976,7.9895,-1.3207;10.8423,8.0683,-1.2891;17.9762,7.2042,-1.3033;-1.7879,2.6533,-1.0227;5.6819,2.7611,-1.1744;13.6124,3.1721,-1.3522;2.1,1.3347,-1.3813;9.561,1.3037,-1.3677;16.7274,.728,-1.2357;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36635.5329383</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35674.2139050</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7132196</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-89642.8623958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-25149.2047235</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-42.6303971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37545.5963718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35373.5667825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6058847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36101.7722764</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35426.7812984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5711937</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35909.8888539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35463.4210916</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8814680</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.7311715</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35499.5258882</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3313028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4677918</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35524.1049897</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2778418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.7339936</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35611.7679749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5015144</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.2149782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35649.9262992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8999461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.2311750</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35700.1753552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9571229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.1604187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6817480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0475065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.7290791</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35748.1313977</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1833682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3561426</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35738.4201383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9031416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1564003</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.8775086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1826661</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.2467715</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.5170110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3365219</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1038840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.2137199</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2825350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.3168235</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4776479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2435734</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.9345136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.2722334</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3092524</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.5262854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.2949052</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2967735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5775881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.8545153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0755125</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1256550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.2647252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1806471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.6413799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.6668959</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2977069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.0822994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.5231606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3274535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.6478212</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.8287720</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3247684</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.9842642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.5120916</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2862949</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.3551146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.3521582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2938251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.0970136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.9765397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0408892</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.0622339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.4884739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2721087</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.4068375</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.9991786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2864330</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.8668356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.2648943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3705203</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.1270129</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.6373937</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3302955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.1437491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.4033861</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2939288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.9342644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.8295594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3555076</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.4229359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.7287270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0916829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.3337598</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.3961073</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3598847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.2311744</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.8481663</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2906093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.0459572</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.5449665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2212717</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4014918</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.7947984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3533606</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.5233711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.9064322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2866636</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0042504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.9736270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3510195</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.0684286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.0970964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1591970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1490464</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.0568377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3004477</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.8194227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.0979974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.9264722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.0836947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2263121</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0020264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.2019697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3574893</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.8820333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.2805856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2662979</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6041461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.2962285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3593537</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.9431175</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.3768470</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1685381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.8647599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.3390612</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3937273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.9124654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.4672368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2822373</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.8562216</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.4787565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1910595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6330372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.4976600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3555772</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.6616977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.5546321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2342241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6204841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.5451380</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3518657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.5018450</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.6431628</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1424091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.0084688</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.6552080</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3592216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1426845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7221434</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3025133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.5937282</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7321087</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2400111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4875551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7152766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3709545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.5281698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7690841</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2350502</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.2071732</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7401729</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3591204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0151763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8125373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1469236</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.9861993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7974201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3690300</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2760941</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8831714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3003720</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1251584</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8915226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2457611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7364162</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8383386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3813022</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8028542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8959794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2413745</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4505718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8801443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3578873</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3226407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9448885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1528646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.6805449</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9568710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3649773</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1674502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9902405</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3095974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0876330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9980113</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591149</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0770130</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9483632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3849355</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6644093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0068911</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2386716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2510130</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9799754</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3482322</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0982308</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0469736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1434599</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.3000450</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0524044</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3586546</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5619765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0710039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3114639</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6925954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0887757</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2664894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0889135</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0221955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3912157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2642391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0828850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2445256</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9297758</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0552397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3437108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7563152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1245561</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1366421</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0602445</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1407998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3476145</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3265092</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1280348</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3112885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6574248</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1493358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2713208</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9594397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0824961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3888778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.4193389</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1400498</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2521060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8283574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1095415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3477976</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4792628</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1795022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1364798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.5671204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1898068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410881</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8555197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1765032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3118811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.5782679</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1963886</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2726546</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8325017</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1265713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3869625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1854200</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1818458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2563097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6030996</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1578446</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3524837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2807898</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2202345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1378497</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0787248</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2316864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3419954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7295448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2184641</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3113551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.5610681</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2290893</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2736363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6020948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1637373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3842338</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1234401</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2165598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2548113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3626406</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1983255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3588170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2582931</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2518246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1313424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.9205459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2584397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3440841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6529519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2447589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3110900</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3412857</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2510144</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2753495</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4882922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1898524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3855765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7860050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2481276</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2508479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3034911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2265961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3645652</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4216357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2738605</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1210819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5022007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2762843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3477820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.5854794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2582478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3089202</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1338886</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2614114</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2759337</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4410279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2082166</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3854841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6743090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2670698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2466882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2661438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2471935</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3675416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3545613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2958136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1227290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2923669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2916845</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3500654</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.2655493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2747871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3201086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.9651140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2962145</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2700994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.1333434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2335137</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3878664</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7189158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2764879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2380824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0287937</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2769186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3490212</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8105947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3175094</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1417775</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6073256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3204698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3537240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4597931</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2971682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3503713</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8041180</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2903014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2582503</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4164743</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2735582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3911252</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5161501</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3074267</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2335662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.8225272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2818044</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3541088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4477461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2812462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1500354</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0237847</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3300433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3540336</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7918252</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3179418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3706510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5362952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3401884</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2561026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5733192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2724691</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3888130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4337720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2985580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2540046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.6786467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3180891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3602657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.1718341</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3058217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1629707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9783056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3617322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3370536</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7039850</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3238458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3789095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7432502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3021060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2693447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5346879</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2732991</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3888885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4472264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3044055</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2636220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.7475141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3129716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3599635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.3812349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3077896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1595981</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4038037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3345564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2988787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6747852</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3064915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4029544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2724153</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2969827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2584836</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.9151925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2592748</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3974379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1837722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2832088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2910725</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4167780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2908132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3542920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6115023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3013060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1691672</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8408053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3224091</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2634176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7429351</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2929527</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4186080</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3224976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2765646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2522517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.6876859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2598400</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3983380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8681984</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2634276</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3106111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9245555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2733732</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3498675</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0176905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2949977</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1599763</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7785079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3072292</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2557692</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7641364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2692499</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4212444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0346799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2640009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2502464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.6834740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2507643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3973816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5171375</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2513159</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3173361</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0341586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2540016</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3449970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1607494</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2835581</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1677367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.5477736</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2985355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2549986</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7294930</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2638230</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4183068</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0221674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2506667</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2483914</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5199608</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2489676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3957777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.9351198</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2471226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3226944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6107372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2568565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3414217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3214916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2824394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1608982</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.5909661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2926156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2557704</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6308744</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2597305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4141892</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0905459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2472877</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2499615</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5998599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2416106</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3953820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5700657</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2439592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3213578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8832562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2481398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3403100</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1230729</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2770515</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1705789</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.5837006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2897388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2531314</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6135154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2578749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4136811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0418148</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2435691</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2494823</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5080197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2422850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3961064</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8015104</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2462385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3210184</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.5740037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2559757</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3392013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1533924</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2767647</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1672166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.5965621</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2900328</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2530070</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5228705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2581244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4116828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1072479</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2462606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2505648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5667811</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2391409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3978118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5325885</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2489113</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3174368</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6971256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2542366</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3378848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0003064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2742336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1748164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6018197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2898633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2514508</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5155191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2586275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4118398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0634189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2470944</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2504826</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5113759</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2415058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4001994</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.142065</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.200853628834e0 4.892330487653e0 1.685375262635e0 4.643982524818e0 -3.552706217545e0 1.209860027430e0 -2.708631754189e0 3.345900009523e0 -2.782652715057e0 -3.307315548190e0 -5.882104671909e0 3.205969423415e-1 -1.089044285600e0 2.756633236126e0 3.581863249775e-1 2.221789554152e0 -3.846131826525e-2 -2.122366303914e0 -2.451233120218e0 -1.121780120535e-1 -2.433854214106e-1 -1.054773792841e-1 -1.257607887208e0 3.756974552983e-1 -4.756412378604e-1 -3.031720514786e0 3.335821464674e-1 -4.003858579915e-2 3.779137243902e0 -3.368686790549e-1 2.095596986549e0 -2.176139496637e0 1.933085200582e0 2.239717478708e0 -2.552136622840e0 -2.092334427671e0 -2.323508269908e0 1.451258438852e0 9.684956052561e-1 3.529291807351e0 1.241894806013e-1 1.471541902061e0 -4.543583508589e0 3.747552228064e0 -3.062191373960e0 -1.289658009968e0 -5.157692097412e0 4.785970940163e-1 -3.066980471420e0 2.735294167520e0 1.091786252700e-1 2.905584365134e0 
5.048464495939e-1 -2.670276330143e0 -2.543023543339e0 -7.563561775369e-1 9.041642028898e-1 1.788239707296e0 -1.538805108070e0 -2.395304177259e-1 1.683180396731e0 -1.679979485836e0 1.743108013334e-1 -6.826892338511e-1 3.787142409840e0 -5.663066605141e-1 2.902583874584e0 -1.333890526204e0 2.021703588328e0 -2.060196130824e0 -1.626471402242e0 4.482752590334e-1 -3.235857176095e0 -4.081610304784e-1 7.265863290879e-1 -3.473469562376e-1 2.535312757710e0 2.154930677743e0 -2.784290686484e-1 1.916492734044e0 -3.190748708896e0 1.741354633444e0 -3.196421541134e0 5.042040411216e-2 -3.053635201483e0 8.799027816519e0 -1.786968106688e0 5.912445229810e0 -1.931665302100e0 -3.362489036536e0 -5.131829737378e-1 -1.011185924389e0 8.005105806899e-1 8.514344457967e-2 1.016648706225e0 1.905197743389e-1 2.061131976741e0 -2.900335819298e0 -6.852010796785e-2 -3.735477373513e0 1.372467064293e0 -9.192779198191e-1 -1.492971568276e-2 -2.485505026767e0 2.409248510616e0 1.627746452558e0 -1.029952462302e0 -1.482076814816e0 -6.571129393502e-1 
-2.525463502114e0 1.632354454580e-1 -2.975875984637e0 9.381297933282e-1 3.952890012498e-1 4.299926746453e0 4.062296396398e0 1.961835675795e-1 -1.188098794011e-1 -2.250282950152e0 1.158643933818e0 2.271050075258e-1 4.183277387479e0 4.955438105657e-1 8.411554310417e0 4.841122597719e-1 -6.841881593194e-1 -4.461393094655e0 1.113080883010e0 1.890212976631e-1 9.723263413978e-1 2.958309698281e0 4.272889015515e-1 2.417560460944e0 -6.622672856744e0 -1.099177149508e0 -2.851782753960e0 -5.838324248867e0 1.121704288030e0 2.942777726976e0 2.394530185272e0 1.146245139098e0 -1.764715622404e0 1.246591976863e0 -1.075826136872e-1 -1.966706400967e-1 -1.917112304132e0 1.657078064643e-1 -3.966068490257e0 1.608664258086e0 4.550301471948e-1 3.363362088041e0 3.766165572954e0 8.337495946819e-1 -1.722707790184e0 -9.104949147000e-2 1.808424874161e0 -1.280874671484e0 3.338020854503e0 3.130434085622e-1 8.076290118305e0 1.543316342035e0 -8.043939720592e-1 -2.958731719281e0 -8.091064201036e-1 8.348795405625e-1 1.972859823670e-1 
2.100372232165e0 2.966981901983e-1 1.736247803442e0 -2.157418455657e0 -4.118290367804e-1 -2.363444072662e0 -4.241327935175e0 9.970753459219e-1 2.588367267834e0 1.265968035580e0 6.571015146274e-1 -8.201807967211e-1 3.401380009961e-2 -9.694025913488e-3 -6.668267220295e-1 -1.735541689346e0 1.641502836333e-1 -4.742883002238e0 -5.752188531096e-1 7.053759280905e-1 1.870219508026e0 4.412202551569e0 8.891305592435e-1 1.547010466915e0 -7.454622929004e-1 3.828066678346e-1 -5.202603917888e0 5.962177815065e0 -3.609559705054e-1 9.320344285383e0 -3.736479515829e0 1.136234134814e-1 -7.666449693114e0 1.406148408767e0 5.802701262554e-1 7.238677693682e0 -3.868871013138e-1 -2.434802251452e0 -8.100760924428e-1 -5.987547732985e0 -1.790695514122e0 2.488821083772e0 -8.232267775667e0 2.330303998617e0 -3.600809884745e0 7.544186245761e0 -1.881967411992e0 -4.935292491330e0 -8.408137370858e-1 -5.371092941805e-1 -8.019923367558e-1 2.811364869756e0 -3.506158259084e-1 1.627315402457e0 1.480103218255e0 1.203868156107e0 6.813870559498e-1 
-1.520112309483e0 -1.557808822131e-1 2.397122200478e0 7.231918415673e-2 1.645728520306e-1 -2.638783724227e0 2.960366411968e0 -7.873305567377e-1 4.452067917197e0 6.225073864720e-1 -4.049683240778e0 -2.195570432884e-1 -1.535912975839e0 -2.708580477916e0 -1.634312911695e-1 -1.800057698303e0 2.719398884037e0 3.274790355779e0 3.000188360908e0 -1.669116922652e0 -1.732320902129e0 -2.711002963195e0 -3.092983787993e-2 3.295497111364e0 2.154995316457e0 9.755073720856e-1 -6.255142187860e0 -2.046963966723e0 6.881135658420e-1 -1.013183376529e0 1.884935841169e0 -5.623535863946e-1 -2.429992621095e0 -2.518034534736e0 -3.673713610149e0 3.778617964315e-1 -2.039064381545e0 -9.146254502107e-2 3.272593692007e0 -2.819890578286e-1 5.760386963758e-1 -1.642728574073e0 2.923130757088e0 -3.146176580611e0 3.739158177567e0 -2.452783342724e0 -4.460404186708e-1 -2.204944999463e0 -4.606905227390e-1 2.213893297247e-1 4.579039046145e0 -3.304004605104e0 5.874381309274e-1 3.252728143060e0 2.368629270616e0 5.914866714850e-1 -1.386814801191e-1 
-1.703296491543e0 -8.918496300478e-1 -1.917094665262e0 3.207843539614e-1 1.836160381298e0 -2.078391994187e0 2.156205242865e0 1.242605331043e0 -2.303167223964e0 3.803948985208e0 -5.607758810023e-1 -2.785362464866e0 2.262717255284e0 -2.802879840496e0 -4.396065323282e-1 -5.235133095573e0 -2.198421782013e0 2.532035635126e0 3.709874555224e-2 -6.439822428820e-1 2.155898366131e0 -2.365425050144e0 9.928840904771e-2 -1.698182150929e-2 1.063178097977e0 1.705981704062e0 -1.269373913548e0 7.028424986193e-1 2.489353549167e-1 1.822053695872e0 -2.879838445365e0 1.034183432017e0 2.495189891913e-1 -6.121691479285e-1 9.985449738521e-1 -1.420228303420e0 6.424271833930e-1 -1.611468964950e-1 4.149815558748e-1 3.023418572517e0 1.561782457284e-1 -4.262987053975e0 -1.562073742635e0 5.428198445175e-3 -1.999015013555e0 1.288662546650e0 2.014915023376e0 9.582136257963e-1 -2.573809307941e0 2.184181497831e-1 1.276767767268e0 2.372112185993e0 -1.609707425834e0 2.226046945245e0 -2.133004347636e0 -8.883494512223e-1 -3.034908029707e0 
-1.018599767317e0 -6.793758041137e-1 -7.834382984499e-1 2.002605599058e-2 -1.370483927308e0 -3.137161934571e0 1.884608129996e0 1.699682379249e-1 -8.442324740709e-2 8.317389590321e-1 -1.839625839194e0 4.363213108225e0 -7.470565468682e-1 1.149656024335e-1 5.970201353349e-1 6.673431166063e-1 -8.757964330730e-1 -1.718275884773e0 1.917159807131e0 2.094491314756e-1 9.972103988127e-1 1.779729402246e-1 1.059990255622e0 -2.323025675920e0 1.794598663180e0 1.062669843732e0 4.003180707565e-1 -1.223853834656e0 -6.460990104171e-2 1.367458791124e0 4.227798323443e-1 4.490298336959e-1 -2.179161964382e0 2.195366988658e0 -3.886193852378e-1 -3.662311400118e0 -3.637440698910e-1 -8.436394792652e-1 -9.300810691226e-1 -4.353165951698e-1 -1.382632662425e-1 3.331131739265e-1 8.021835030670e-1 -1.042928792731e-1 1.246845663038e0 1.093342348271e0 -1.084718468200e0 3.635612983564e0 -2.493872788071e0 2.120724268668e-1 3.716934785690e0 1.077051262728e0 -1.035239420501e0 2.788039977615e-1 3.599571223298e0 1.855604963018e-1 1.229338462373e0 
-3.274313395453e-1 3.782114715569e-2 -1.228191885106e0 1.056125745372e0 2.352825939458e0 -1.609493705074e-1 -1.447477692544e0 -1.830114255707e-1 -1.609862090748e-2 1.284348281541e0 8.496112513505e-2 -1.249347129182e0 3.330615899728e-1 1.267905166567e0 -3.098405485447e0 -1.181516120870e-1 -7.543748562055e-1 -7.702856358721e-1 -1.042920199007e0 -1.245064502982e0 8.687452443395e-2 3.389427749899e-1 -8.030168188385e-1 -4.840382485003e-1 1.522226296747e0 -8.272713779235e-1 3.846730108114e0 3.481314634771e-1 5.333712009817e-1 6.589762684342e-1 5.892728852883e-1 -5.222367103813e-1 -7.127032583763e-1 1.032822408053e0 -3.452812421537e-1 9.059510696935e-1 -9.782163388397e-1 1.438845764021e0 2.198143699155e0 -2.094790937630e0 -9.194114610558e-1 4.613439562310e-1 -3.453090788875e0 -3.376269519259e-1 -1.600688927369e-1 -6.757378549429e-1 4.344108571032e-1 4.082579058293e0 3.748455327087e0 -3.925092877267e-1 3.064962103698e-1 -2.720362916543e0 1.938995114009e0 3.984371990585e0 1.755479194674e0 2.723513580048e-1 
-1.202217196168e0 -2.627052851527e0 -1.487018822562e-1 -3.172931134716e-1 -7.868148663263e-1 8.455458650404e-1 -1.452959379981e0 -1.142342678114e0 -1.145666989313e0 -2.385183310043e0 -3.937276855747e-1 5.889442497147e-1 -1.675261550792e0 -1.707879450535e0 -4.704565551859e-1 2.447885170258e0 6.319714099435e0 -4.707768488538e-1 2.521936746199e0 -2.098800056925e0 -3.246389805726e-1 3.377423518394e-1 -2.574017478309e0 -2.195421056745e-1 -1.684252091028e0 1.868952104487e0 4.060441082851e-1 3.657650481426e0 2.468994491801e0 -3.254616217272e-1 -3.405334620217e-2 -2.891412662541e0 1.574951296191e0 3.477278655619e0 3.686018979670e-1 5.073732893438e-1 -2.151415659550e0 -8.699529962058e-1 -2.433332696523e-1 1.147740022211e0 -1.721632647974e0 5.288200411403e-1 -3.268906687525e0 -1.609906809978e0 -9.119232993456e-1 -2.801002282212e0 -1.631857972203e-2 5.005321553648e-1 -1.102330032555e0 -1.424067345305e0 -3.755843085670e-1 -6.679613194191e-1 4.573282510000e0 -3.473672263281e-1 1.692960046749e0 -1.134467575522e0 
-1.143453781055e0 2.300404577237e-1 -2.350836354512e0 -4.324013128857e-1 1.827987097104e0 2.263358611117e0 2.979964299467e-1 7.785827114137e-1 2.168006354548e0 -3.080998962202e-1 3.931798338188e-1 -2.740568760330e0 1.676476065812e0 5.947299812771e-1 1.710954748974e0 5.716868340185e-1 1.239939183316e0 -1.769776957165e0 -2.412121579922e-1 -1.545298790328e0 -2.901009867538e0 4.864190374383e-1 -9.779105269384e-1 -1.427903249386e0 2.663848068927e-1 -3.285771803822e0 -3.788216010470e-1 -3.395440672272e-1 -1.500631444176e0 -1.802223066472e0 -1.799961825435e-1 1.170696583324e0 1.116017525282e1 -3.193579924023e-1 6.097114467063e-1 -6.600715815660e-1 1.994256151158e0 5.764181688638e-2 3.997372238605e-2 -1.219187935423e-1 -1.475284226657e-1 7.418456083701e-2 4.186431752487e-1 -4.423127398236e-1 1.662659870031e-1 2.729145201638e-1 8.260167147226e-2 2.523849303151e-2 3.221947870670e-1 -2.200500800589e-1 -2.155918638638e-1 6.230831682813e-1 3.066276422496e0 -7.930989611475e-1 1.727580138892e0 -1.350331850291e0 
-1.884344307039e0 8.838835541210e-1 -2.841542247550e0 -1.512045920767e0 1.314933541542e0 -1.638916115214e-1 2.350835392983e0 -4.652061172277e-3 -1.746983074795e0 2.269086718407e0 -3.247095186983e-1 -6.275587801828e-1 -1.328549462794e0 1.940626803194e0 1.176561089744e0 1.173797931743e-1 1.178924163420e0 -6.785135351702e-1 -1.222076912505e0 2.038679240010e0 1.004523270382e0 -1.728437546017e0 -4.728486708151e-1 -2.036035885531e0 6.252300226287e-2 -1.541683905515e0 -1.695015637237e0 -5.854147254816e-1 -5.198998955560e-1 -6.126483705408e-1 -2.175304439642e0 2.273098837597e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.299654261617e-2 -1.250412871831e-1 1.340453016718e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.116017525282e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.250713481871e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.116017525282e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000269632027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.281682143524e-1 4.969410425528e-1 4.510734855630e-1 7.659777036131e-1 5.053279540504e-1 4.935783961993e-1 1.700804013256e-1 4.284582472827e-1 5.123517579766e-2 3.648049079289e-2 6.669410454802e-3 2.467325023001e-2 4.160585981210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970324646837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138155734353e-1 5.050522183954e-1 4.483058035350e-1 7.380644442308e-1 4.566665142461e-1 4.921440232423e-1 1.691319905154e-1 4.846950661533e-1 4.900947466398e-2 3.293336588221e-2 3.765731618124e-3 3.205250409106e-2 4.468793682836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976796866019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157472985238e-1 5.418385325381e-1 4.233970105284e-1 7.489550649562e-1 4.403924573834e-1 4.825866270078e-1 1.975647537283e-1 3.812620013311e-1 5.623138761097e-2 5.568427903394e-2 3.497105740330e-2 4.647523316169e-2 5.169116281212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012176489089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025177330401e-1 4.998456603658e-1 4.066669554985e-1 8.086763480505e-1 4.762977521236e-1 5.148014963104e-1 1.903289231194e-1 4.464762261281e-1 5.493953323351e-2 3.603937057911e-2 4.657041848943e-3 2.679207813450e-2 4.413737065621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964940883049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.403562641306e-1 5.581926497625e-1 4.482745831798e-1 6.889502114310e-1 4.338899846808e-1 5.201743071720e-1 2.010212307140e-1 4.921599957564e-1 5.122425545215e-2 4.191879550761e-2 1.110719308041e-2 3.174303642450e-2 4.592837575749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954521865571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456444952465e-1 5.845239704866e-1 4.694816269083e-1 6.752139677504e-1 4.942177227185e-1 4.589496486877e-1 1.668614966439e-1 4.724618229819e-1 4.475324508030e-2 3.679390481330e-2 1.832775214128e-2 3.743604459776e-2 4.985616751416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908036332684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220334907268e-1 5.844777438664e-1 3.778285164777e-1 6.301316219944e-1 4.343059438471e-1 5.220760113667e-1 2.007717540917e-1 5.218383683399e-1 5.051249544544e-2 4.559218504045e-2 2.408152131260e-2 4.279105041774e-2 5.159562975643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002500269107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.157098566577e-1 5.627322750007e-1 4.243158825479e-1 6.872173861593e-1 4.346188437891e-1 5.470681879068e-1 2.210784504148e-1 5.190095658342e-1 5.275196226817e-2 4.553009773074e-2 8.853947338463e-3 3.284136622435e-2 5.077244723471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998768584412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914097228573e-1 5.110626226070e-1 4.792382414166e-1 7.553426329854e-1 4.413240482989e-1 4.619555608270e-1 1.833914089589e-1 5.172733966047e-1 4.382442772377e-2 2.810700663783e-2 4.731357000711e-3 3.238665579768e-2 4.872150269616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988023230263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013753358551e-1 5.171822677208e-1 4.837618377708e-1 7.436892906819e-1 4.510175948849e-1 4.387898893237e-1 1.733227664723e-1 5.108252992441e-1 4.356009075653e-2 2.866201917453e-2 7.873518361490e-3 3.786033707586e-2 5.010298294122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966117573581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.294502319736e-1 5.113083330111e-1 4.489077819232e-1 7.012868756068e-1 4.586235473716e-1 4.735293449240e-1 1.597698977547e-1 5.101110469050e-1 4.589531776572e-2 3.245563895830e-2 9.502365263142e-3 3.477716320434e-2 5.050002891977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953084387799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755578802716e-1 5.594472811199e-1 4.068991210573e-1 6.719845358192e-1 4.358483773692e-1 5.080354958449e-1 2.146900356370e-1 4.150026345101e-1 5.858886511442e-2 5.045533603996e-2 5.383927925299e-2 5.363490944398e-2 4.910063631890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001072981516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087987290398e-1 5.035749721399e-1 4.536840101886e-1 7.566837347228e-1 4.771094748580e-1 4.941602704489e-1 1.810538103252e-1 4.664616243576e-1 4.806868842520e-2 3.441207532087e-2 5.461525498772e-3 2.641938142431e-2 4.518468476570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980997400721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899303466681e-1 5.175374362785e-1 4.608980508980e-1 7.186851397292e-1 4.510892820990e-1 4.805692361225e-1 1.833921693592e-1 5.082348463101e-1 4.702740048431e-2 3.343470972388e-2 5.168862052430e-3 3.709667252923e-2 4.793324846647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931269246863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976134139845e-1 5.642445852659e-1 4.318848502949e-1 6.818712679882e-1 4.954493209854e-1 4.705661522699e-1 1.796632716710e-1 3.919613697141e-1 5.037007735230e-2 4.790249271956e-2 3.555591205381e-2 3.742793774486e-2 4.675859481822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011865321488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829777534874e-1 5.107963751612e-1 4.145726026853e-1 7.946136087487e-1 4.658536121095e-1 5.145422663669e-1 1.975407989885e-1 4.627198205343e-1 5.265562083023e-2 3.452951264833e-2 5.785209974588e-3 3.038011397736e-2 4.489802597564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956515771368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.365401124297e-1 5.636721346876e-1 4.511752636388e-1 6.878776138024e-1 4.400160121216e-1 5.148485643553e-1 1.965776023655e-1 4.820492275899e-1 5.140343066094e-2 4.293702213671e-2 1.160763523431e-2 3.164339468147e-2 4.616775766344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943763066642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725889592983e-1 5.748388059973e-1 4.933832916275e-1 6.723348790345e-1 4.914728911605e-1 4.516101484884e-1 1.487146637577e-1 4.586238901564e-1 4.507821104431e-2 3.360273126241e-2 1.678974801796e-2 3.800311068859e-2 4.672173610857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935213458028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.359998646144e-1 5.687963935986e-1 3.900930214393e-1 6.504527342331e-1 4.315212348908e-1 5.140340249360e-1 2.009880111078e-1 5.344642994764e-1 4.898343839320e-2 4.461239869709e-2 2.056630436524e-2 4.324014479027e-2 5.146158748622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987138549748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.159783727673e-1 5.661576146851e-1 4.069198359985e-1 6.649872286959e-1 4.327319495099e-1 5.664530275556e-1 2.177774919679e-1 5.216303951537e-1 5.287902318984e-2 4.851089346559e-2 8.197217173064e-3 3.580673207130e-2 4.910876751445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991358957322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828405229617e-1 5.171154968003e-1 4.518963455151e-1 7.390232713443e-1 4.424485146434e-1 4.920492547725e-1 1.893763604935e-1 5.145008143144e-1 4.537653562819e-2 3.104457716369e-2 4.825612154808e-3 3.277229109324e-2 4.808936043724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993956551347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804411983365e-1 5.288300549323e-1 4.877997022442e-1 7.303965579976e-1 4.442088117406e-1 4.480899323158e-1 1.816328644814e-1 5.195959221181e-1 4.419455483452e-2 3.255065981612e-2 8.096697994947e-3 3.887485001053e-2 4.924474452493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980531794273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.248610103271e-1 5.077196497422e-1 4.592197116710e-1 7.512211876531e-1 4.538255584090e-1 4.548156815813e-1 1.603702053499e-1 4.974135487565e-1 4.460364100601e-2 3.162910726887e-2 1.016594608029e-2 3.649899187465e-2 4.818755455312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947423898768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648017715235e-1 5.484129092733e-1 4.239830754041e-1 7.121822036313e-1 4.283782235089e-1 5.091129825441e-1 1.703365291310e-1 5.044384553063e-1 4.843845638353e-2 3.110741069455e-2 1.466297948826e-2 4.269870655165e-2 4.887019532703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987080041010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792653700976e-1 5.231761933693e-1 4.274101073558e-1 6.990347920186e-1 4.513878883287e-1 5.225413983649e-1 1.946897391130e-1 5.132621893703e-1 4.767318350200e-2 3.662572272318e-2 6.298635749414e-3 3.724848826172e-2 4.846633275569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998369102092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054224435031e-1 5.067255727766e-1 5.104374597925e-1 7.580800213290e-1 4.428540384441e-1 4.261811903777e-1 1.811221731430e-1 5.075418608100e-1 4.249891145729e-2 2.600794899322e-2 6.344941422707e-3 3.618042691746e-2 4.897211312531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951852119857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714082341570e-1 5.821337866484e-1 4.867327997615e-1 6.526800400314e-1 5.296442793930e-1 4.645783891045e-1 1.439184434378e-1 4.378037171860e-1 4.839029383739e-2 4.202952842678e-2 1.727899367926e-2 3.022616213542e-2 4.502745205839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908025637788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.097564881591e-1 5.889404692169e-1 3.860636234358e-1 6.187188857100e-1 4.063827418548e-1 5.485839730892e-1 2.108004763573e-1 5.187031954100e-1 4.989706290298e-2 3.932907706115e-2 2.632755638532e-2 5.406109640047e-2 5.046099180472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.903445551369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653586847598e-1 5.744474060389e-1 4.403908938669e-1 6.463953885137e-1 4.591052498318e-1 4.916196240017e-1 2.005192731000e-1 4.088447989202e-1 5.424742298613e-2 5.555424567689e-2 2.971832608994e-2 3.322639081606e-2 4.401784676676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939222515257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.559652881352e-1 5.836904576959e-1 4.484683184221e-1 6.699800971902e-1 5.065420513018e-1 5.020263325180e-1 1.814323370022e-1 3.692819983448e-1 5.135730205124e-2 4.461317840208e-2 3.827650225037e-2 4.312996142329e-2 4.445869052005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004732201811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952891762933e-1 5.093558940348e-1 4.520618540907e-1 7.814718214812e-1 4.278728791811e-1 4.629316449315e-1 1.926923359230e-1 5.154043133851e-1 4.566128819101e-2 3.091732993496e-2 7.029234033432e-3 3.257819209350e-2 5.146623823767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991306563884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636765020322e-1 5.252555650490e-1 4.558946473569e-1 7.081079846580e-1 4.033020361720e-1 4.996031257101e-1 2.086293196688e-1 5.381448287229e-1 5.051174360253e-2 3.663182265224e-2 4.515540555663e-3 4.579793208250e-2 5.123551562136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021457747511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.275930013290e-1 4.931194345584e-1 5.030329402157e-1 7.686449731760e-1 4.768530980967e-1 4.306236163230e-1 1.712205436163e-1 4.923038706341e-1 4.282778973936e-2 2.640545286528e-2 6.111007516013e-3 3.212068389922e-2 5.060133554224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006326239626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763317551918e-1 5.240364557645e-1 4.725970456328e-1 7.594575537808e-1 4.973345260820e-1 4.656801118257e-1 1.812890903129e-1 4.588067345384e-1 4.760220033928e-2 3.348562812575e-2 6.780208974032e-3 3.445998013431e-2 4.846494892402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979492610076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.107176673537e-1 5.056422280669e-1 4.225749798317e-1 7.366163085338e-1 4.471507467601e-1 4.932923387119e-1 1.951302835359e-1 5.033809607089e-1 4.581467806428e-2 3.453989955416e-2 5.490508141952e-3 3.157311460350e-2 4.756889620899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020266343563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110149912310e-1 5.387504512374e-1 4.069764433707e-1 7.288593883127e-1 4.824725927025e-1 5.118053120292e-1 2.064993635997e-1 3.587426275413e-1 6.009117191238e-2 5.695294053821e-2 5.147627884010e-2 5.283106449393e-2 5.379371775416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016387129579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285265729962e-1 5.357973812639e-1 4.329773377127e-1 6.888041518145e-1 4.108721099087e-1 5.272533490241e-1 2.437326164727e-1 5.598448591596e-1 4.956028749460e-2 4.220175264342e-2 4.006117280333e-3 4.137464146271e-2 5.143595234533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004768539223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.463363082995e-1 5.297775134624e-1 4.468321227040e-1 7.037877138739e-1 4.049736457464e-1 5.225981705500e-1 2.242879508204e-1 5.460510348446e-1 4.904425433312e-2 3.535637295519e-2 3.733997368691e-3 4.125783055726e-2 5.073162370760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983927211614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.568849209250e-1 5.304520156949e-1 3.986100622169e-1 7.105701994946e-1 4.552254907634e-1 5.431033198822e-1 2.085085655538e-1 5.051128258050e-1 5.096783506059e-2 4.119497238055e-2 5.520835601029e-3 3.109254932872e-2 4.668361890682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997740955144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966201541539e-1 5.127086838931e-1 4.946309730151e-1 7.511787898739e-1 4.470423184654e-1 4.776285473426e-1 1.836301647837e-1 4.754349066237e-1 4.721202770352e-2 3.053353253869e-2 7.269810384603e-3 3.071751522806e-2 4.313353113711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004532954484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.370869132414e-1 4.928346139370e-1 4.781506444076e-1 7.902133156985e-1 4.777216158032e-1 4.689371489082e-1 1.592421489284e-1 4.473763339801e-1 4.763939271215e-2 3.102349345375e-2 5.929306826532e-3 2.751490149824e-2 4.086312508918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969589680324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616764384825e-1 5.235504916100e-1 4.059863106087e-1 7.400169895400e-1 4.305749433111e-1 5.286527071219e-1 1.925122642569e-1 5.164323681295e-1 4.774537662919e-2 3.557701490941e-2 1.928203173376e-3 3.599043806386e-2 4.894613448731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999672371731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642663796758e-1 5.256039334763e-1 4.434061442143e-1 7.118706332209e-1 4.574261270370e-1 5.129651750216e-1 2.103900563348e-1 5.037447714008e-1 4.816003058257e-2 3.654407805920e-2 5.894047731371e-3 3.338185915651e-2 4.601913582010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021898277748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.160648862110e-1 5.595790936277e-1 4.631731729938e-1 7.368842389745e-1 4.427505544809e-1 4.749506588760e-1 2.099574949916e-1 5.401743963014e-1 4.735007304348e-2 3.018229481672e-2 8.537721176988e-3 3.992808131635e-2 5.236561093791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991666150617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667781210462e-1 5.354440344086e-1 4.610673279135e-1 7.509940336112e-1 4.625673277541e-1 4.400974316752e-1 1.811582470964e-1 5.195998427132e-1 4.263567353058e-2 2.494146457632e-2 7.356861845620e-3 4.124699273734e-2 5.777879170883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037268938185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.444625302167e-1 5.373065945141e-1 4.885015024332e-1 7.215582926010e-1 4.832983999537e-1 4.971036669943e-1 2.155827413761e-1 4.768756869572e-1 5.378239803369e-2 3.318967451285e-2 8.732499031879e-3 3.270430966891e-2 4.417064189130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926147143157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.095610766686e-1 5.705190860085e-1 4.118490897110e-1 6.118914687970e-1 3.707106449671e-1 5.627693705769e-1 2.361922137257e-1 5.549385223183e-1 5.201164973270e-2 4.546586663126e-2 1.201005914227e-2 3.862200782112e-2 4.960608705622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027583204114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.583539334705e-1 5.421752179301e-1 4.716415931284e-1 7.922111864366e-1 4.708746565262e-1 4.554901552671e-1 1.781863332944e-1 4.875541946401e-1 4.461226575497e-2 2.788233321919e-2 9.738173950410e-3 3.658621076905e-2 5.227694972681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016895625856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282873178971e-1 5.366160677255e-1 4.253464404847e-1 6.772609613798e-1 4.082137027548e-1 5.374742741201e-1 2.510385215230e-1 5.641357296215e-1 4.852838122044e-2 4.289604166149e-2 5.299806057473e-3 4.077593435000e-2 5.102244705994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989520316526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.491168700936e-1 5.293516656975e-1 4.295479143980e-1 7.021274849602e-1 3.942236924295e-1 5.356096409892e-1 2.239294528299e-1 5.459499061851e-1 4.923235067444e-2 3.616265124939e-2 3.838674788674e-3 4.006516533796e-2 5.036484689235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986097153003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781973402398e-1 5.211611221516e-1 4.525347574744e-1 7.269705526710e-1 4.594303902386e-1 4.988140981795e-1 1.960682246385e-1 4.848520391535e-1 5.035737980963e-2 3.740882586001e-2 6.305620616895e-3 3.124114813995e-2 4.275565382935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005990849168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158080654167e-1 5.000846325100e-1 5.024480459232e-1 7.548579039111e-1 4.598648759690e-1 4.584696350144e-1 1.898085804071e-1 4.689328668260e-1 4.387343915024e-2 2.934652229690e-2 7.698174381566e-3 3.160195595728e-2 4.319615140421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012562687859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.256268414386e-1 4.928274056613e-1 4.830805497371e-1 8.116374631346e-1 4.564371797348e-1 4.710052967068e-1 1.628327245015e-1 4.585232723779e-1 4.654152264432e-2 2.991611247932e-2 4.210669524947e-3 2.751531630669e-2 4.240833361136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962157525931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781227558964e-1 5.162498168422e-1 4.228531814821e-1 7.500895972754e-1 4.375568223429e-1 5.065263677067e-1 1.797697022068e-1 5.062081459165e-1 4.545157013011e-2 3.310190413333e-2 2.635914137510e-3 3.618560658547e-2 4.740614127593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999692949027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654704919263e-1 5.275033197827e-1 4.543383061435e-1 7.059520231387e-1 4.600665428277e-1 5.011939130191e-1 2.093549584156e-1 5.041910036346e-1 4.727406135046e-2 3.448623453939e-2 7.638464011076e-3 3.566336500518e-2 4.656026523314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016842688590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.159302879279e-1 5.655211859009e-1 4.749349452689e-1 7.491070179832e-1 4.632629190661e-1 4.463065992160e-1 2.042174234446e-1 5.212283703694e-1 4.497432934239e-2 3.055357609661e-2 1.148225337020e-2 3.730486043762e-2 5.201892016655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979108878995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870290914931e-1 5.308551342886e-1 4.324921693350e-1 7.191370126850e-1 4.580293671054e-1 4.932934337855e-1 1.761398739247e-1 5.081865586625e-1 4.506646728309e-2 3.527615680348e-2 7.571649925481e-3 3.657234081775e-2 4.945962288565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009529421215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.413759212938e-1 5.371133429209e-1 4.681581696916e-1 7.367910845439e-1 4.635015129279e-1 5.015596531970e-1 2.058922235448e-1 4.881359720142e-1 5.005500260606e-2 3.206346969758e-2 6.986293174418e-3 3.347815968935e-2 4.441861591369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947148576040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.346007431679e-1 5.552675565943e-1 4.126198688426e-1 6.382454430631e-1 3.989364022095e-1 5.560478751251e-1 2.185770426949e-1 5.410261028724e-1 5.031299838605e-2 4.416550855910e-2 9.856685676180e-3 3.872214660376e-2 4.877020224501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009358150111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796467836789e-1 5.256424449950e-1 4.388836571534e-1 7.657034192131e-1 4.558800056426e-1 4.932245654179e-1 1.809227044748e-1 4.997843039352e-1 4.717538468528e-2 3.173953855878e-2 6.647447461915e-3 3.645564043409e-2 4.765225446021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000635245631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958662269889e-1 5.731878735505e-1 4.156859355644e-1 6.598883895269e-1 4.312661420586e-1 5.324700194308e-1 2.374047760951e-1 5.603363303487e-1 4.926825770635e-2 3.985995346868e-2 8.932016744397e-3 4.156508137990e-2 5.490424276819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969598343184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.384836708128e-1 5.443532263211e-1 4.093054464465e-1 6.631895443181e-1 3.878904484750e-1 5.615109251645e-1 2.259189953065e-1 5.506077563083e-1 5.068231657095e-2 4.478188017805e-2 6.390524399185e-3 3.684523515489e-2 4.963837372807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994582474361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.482921169524e-1 5.323267705289e-1 4.572242274471e-1 7.414117591034e-1 4.414364223539e-1 5.107330311529e-1 2.019318037909e-1 4.937565364102e-1 5.024520167506e-2 3.568601416336e-2 5.136541941375e-3 3.226381582558e-2 4.413823301645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975278939461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130121466814e-1 5.053607501923e-1 4.789165441955e-1 7.511226430714e-1 4.180267769784e-1 4.804099573709e-1 1.751467155902e-1 4.918498598491e-1 4.664133176636e-2 2.960443122724e-2 6.190984001428e-3 3.261408314356e-2 4.638271539327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984021679813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.659034738259e-1 4.823717535777e-1 4.350936676944e-1 7.924552546655e-1 5.411866237635e-1 5.005542783074e-1 1.339470447434e-1 3.775333787272e-1 5.072861837179e-2 3.518066472786e-2 3.926835706018e-3 2.398022714324e-2 4.115985855842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003084651232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077114784864e-1 4.998360750989e-1 4.847146906082e-1 7.599537095332e-1 4.861284630916e-1 4.720111809645e-1 1.830040430159e-1 4.479059571310e-1 5.435932990294e-2 3.181298316151e-2 5.862044341855e-3 2.729242286867e-2 4.249227302769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999754414381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586001739422e-1 5.326818715490e-1 4.336237946606e-1 6.848761748943e-1 4.418233315656e-1 5.390545025875e-1 2.191905818122e-1 5.046582056585e-1 5.107848513930e-2 4.015544964665e-2 8.428200236688e-3 3.523822680102e-2 5.034541588751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922888450678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.072364179197e-1 6.154247383232e-1 4.177661969601e-1 6.158152413562e-1 4.744043397809e-1 5.363167409256e-1 2.042954736427e-1 4.280838487311e-1 5.200516405752e-2 4.314937220680e-2 3.402527929043e-2 4.310856593173e-2 5.125707155194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980478548857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819252242704e-1 5.277934954003e-1 4.645244753877e-1 7.802076498463e-1 4.614512275984e-1 4.343927090350e-1 1.587548601849e-1 4.981157549175e-1 4.289873661624e-2 2.400932579700e-2 7.862970706918e-3 4.034608310721e-2 5.819603598946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048790108481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621901037354e-1 5.319566033235e-1 4.236068304467e-1 7.179071808035e-1 5.152959687631e-1 5.455188562215e-1 2.152546101855e-1 4.492230611911e-1 5.396168162089e-2 4.168259443582e-2 1.118149463224e-2 3.181074412703e-2 4.920037899445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.886701498453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998135324832e-1 6.124234598082e-1 4.361204786395e-1 5.845474851015e-1 3.553777046761e-1 4.970687258390e-1 2.294352142245e-1 5.278248676966e-1 6.174632066534e-2 5.704246900635e-2 3.528362302389e-2 4.101060850667e-2 4.900700878254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021404453159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647024437262e-1 5.315633658868e-1 4.543572248008e-1 7.731332017417e-1 4.601412329270e-1 4.983795993043e-1 1.957261403169e-1 4.683382376586e-1 4.905002648727e-2 3.526344912532e-2 7.563219381258e-3 3.268558595291e-2 5.050072585029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019347988631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.375482823475e-1 5.554566821188e-1 4.565584132936e-1 7.416365788650e-1 4.809275445629e-1 5.181699404249e-1 1.943554236759e-1 4.571256272257e-1 5.578975420066e-2 3.920054008192e-2 1.003157499897e-2 2.740215401477e-2 4.514547282050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963412120576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966930719320e-1 5.159636806660e-1 4.164985213055e-1 7.242584928450e-1 4.266154093430e-1 5.019457956688e-1 1.838337794722e-1 5.238038824207e-1 4.458369282026e-2 3.298384527584e-2 6.048377732976e-3 3.877577774788e-2 5.140779334623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997195389568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740127532656e-1 5.228599281788e-1 4.356809589513e-1 7.309858231203e-1 4.450028188746e-1 5.001676356343e-1 1.962258755976e-1 5.193835242427e-1 4.669069349227e-2 3.378003638973e-2 5.972734186222e-3 3.695289076580e-2 4.947971686830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965405384074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.541681646279e-1 5.494307080241e-1 4.341942029824e-1 6.779758731814e-1 4.235936709660e-1 5.377433920540e-1 1.980169832746e-1 5.059298915728e-1 5.110547955015e-2 4.309910101004e-2 8.106541960553e-3 3.452057109399e-2 4.752080377614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.894900515644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.193109023694e-1 5.509262238023e-1 4.746809641604e-1 6.099559746927e-1 4.783857926936e-1 4.820163373808e-1 1.595357677375e-1 4.223868201488e-1 5.268153499969e-2 3.770886155630e-2 2.519187592349e-2 3.562568126921e-2 4.649377890963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.904098859489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.482848269706e-1 5.864604584077e-1 4.066875231489e-1 6.174453174824e-1 4.834121299234e-1 4.883436674704e-1 2.067189249496e-1 4.333608234435e-1 5.098451744073e-2 4.918291347354e-2 4.312330620000e-2 4.057678793891e-2 4.951766263877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929039207914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642799357576e-1 5.856548689276e-1 4.760464122707e-1 6.363551562018e-1 4.817694411882e-1 4.387034029765e-1 1.655988636552e-1 4.882647996469e-1 4.545699828013e-2 3.476796288854e-2 2.105021676735e-2 4.071641291435e-2 5.037473643911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016335041412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792986085221e-1 5.231904821912e-1 4.940399808163e-1 7.424116478123e-1 4.931313198040e-1 4.650030450059e-1 2.054062517548e-1 4.501623369096e-1 4.674635054083e-2 3.357539161383e-2 1.038374164876e-2 3.001433931911e-2 4.297154547348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.898875853097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937982034876e-1 5.635313032715e-1 4.515938644424e-1 6.059588664218e-1 4.910788145244e-1 5.027990172741e-1 1.696775365340e-1 4.168942698490e-1 5.544642133764e-2 3.992599213218e-2 2.596259677167e-2 3.524578424865e-2 4.696318280247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027917409560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.307822015543e-1 5.697455871521e-1 4.718976791141e-1 7.635139652620e-1 5.465642686677e-1 4.987445250766e-1 1.720230412809e-1 3.957762199209e-1 5.457175519087e-2 4.488301644938e-2 1.343263916663e-2 2.136945676533e-2 4.461305395944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995429127918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.331715752258e-1 4.927367800307e-1 4.990059585828e-1 7.378175186551e-1 4.858945081404e-1 4.666586363221e-1 1.857405904747e-1 4.414171717590e-1 4.463451643708e-2 3.174627737013e-2 7.356784030882e-3 2.870368827437e-2 4.054512261483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989366048681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066860670243e-1 5.081753404921e-1 4.730538249152e-1 7.315813734020e-1 4.919572305431e-1 4.780335093405e-1 1.903068199750e-1 4.510570755015e-1 4.764468894365e-2 3.197895715128e-2 7.592016164146e-3 2.855131781459e-2 4.274782741330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011935554465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.260632825683e-1 5.849748809626e-1 4.728847763839e-1 7.198985280319e-1 5.375109534877e-1 4.989967986889e-1 1.771173745854e-1 4.073406933723e-1 5.492040879267e-2 4.661783199626e-2 1.602330086048e-2 2.416870979943e-2 4.541801493541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.889827283798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792527437800e-1 5.726789858616e-1 4.370241511625e-1 6.128329833983e-1 4.746427416133e-1 4.900913854099e-1 1.949179652988e-1 4.132733562385e-1 5.212274146732e-2 4.186622122858e-2 3.734214275270e-2 3.772919312571e-2 4.605267246093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022761727192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.189589780210e-1 5.614859998971e-1 4.763763409137e-1 7.426647387003e-1 4.763900013249e-1 4.473187815120e-1 2.065731739037e-1 5.163068291106e-1 4.582965301047e-2 3.012837824884e-2 1.052346690805e-2 3.698935395778e-2 5.321603168361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950168680314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683799176239e-1 5.357229715327e-1 4.151987803850e-1 6.633622505974e-1 4.112382438294e-1 5.469673046231e-1 2.040765023917e-1 5.209702163979e-1 5.028356202763e-2 4.158042483642e-2 7.848989435987e-3 3.721970938857e-2 4.731980724456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.879333478559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721843518136e-1 5.748708363116e-1 4.214388512543e-1 6.132234306144e-1 4.511186811325e-1 5.095246223997e-1 1.883181343621e-1 4.382863229513e-1 5.399016289802e-2 4.009350675380e-2 3.268017735232e-2 3.783578826728e-2 4.576861244805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916447160027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083587132017e-1 5.491906492344e-1 4.501549138851e-1 6.370627077108e-1 4.774697729473e-1 5.103611214503e-1 1.529844099660e-1 4.410190587018e-1 5.176867501821e-2 3.783188859215e-2 1.725572920163e-2 3.350231167954e-2 4.948720843823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012472209189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828469203799e-1 5.183233143283e-1 4.275343508120e-1 7.663039536387e-1 4.529910363573e-1 4.929991036759e-1 1.907256598388e-1 5.120710538577e-1 4.635031001666e-2 3.075024715864e-2 4.962596668139e-3 3.659590615959e-2 5.001775629765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979403061067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647917868006e-1 5.282766207053e-1 4.766367512843e-1 7.230185318944e-1 4.583493895531e-1 4.895672659300e-1 1.966216856912e-1 4.781380955063e-1 4.750451445996e-2 3.415064019001e-2 6.144937381672e-3 3.262224598691e-2 4.358059568304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920154998321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920831389922e-1 5.547289026242e-1 4.538896691760e-1 6.304901241347e-1 4.552114359338e-1 5.132143326694e-1 1.636980690667e-1 4.643344254707e-1 5.229037213995e-2 3.730839831435e-2 1.717591152480e-2 3.647985359595e-2 4.925036467816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000478790938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.418383969388e-1 5.774826917368e-1 4.762661250352e-1 7.207777208525e-1 5.386500924706e-1 4.901064986502e-1 1.668765086830e-1 4.059498574987e-1 5.315931301925e-2 4.553924463940e-2 1.550242354158e-2 2.372906870113e-2 4.460084917056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003634946427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.228382386257e-1 4.977327933752e-1 5.109214163410e-1 7.551388172995e-1 4.714868178854e-1 4.478975725165e-1 1.835301235617e-1 4.606154947798e-1 4.305800481604e-2 2.857107557304e-2 7.555021428054e-3 3.077096017792e-2 4.351861004701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992288869188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912872020692e-1 5.152391899459e-1 4.638351524124e-1 7.279524287665e-1 4.491986661947e-1 4.847352554384e-1 1.923837120554e-1 5.008022299665e-1 4.606158850201e-2 3.508987523056e-2 6.481074311808e-3 3.305154198954e-2 4.617095230549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000886960944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.550693665446e-1 5.474942756440e-1 4.497906103340e-1 7.291392668506e-1 4.943728701903e-1 5.207120621413e-1 1.822732499943e-1 4.418300967185e-1 5.790492779487e-2 4.108464226252e-2 8.679097295020e-3 2.779805876541e-2 4.473843640852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916371978734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855841097548e-1 5.629476996908e-1 4.326362657706e-1 6.496375570580e-1 4.568777384242e-1 4.327974815272e-1 1.971208449254e-1 4.613500843814e-1 4.963786197917e-2 4.509651917898e-2 4.518517753055e-2 4.522247908926e-2 5.227815942363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940010500619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.378666940838e-1 5.952000555883e-1 5.148538941008e-1 6.562200694686e-1 4.586724765046e-1 3.708008800142e-1 1.850420713793e-1 5.226249896346e-1 4.430916178445e-2 3.313389088757e-2 2.385885824049e-2 4.414137675264e-2 5.328608218001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977229141156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.432803670750e-1 5.518853359198e-1 4.533275067614e-1 6.829351913922e-1 4.253411972055e-1 5.258470109937e-1 2.037353292624e-1 5.095342258630e-1 5.228653133467e-2 4.184543574388e-2 8.516464182223e-3 3.322954700019e-2 4.546499842206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980934566658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.541161980463e-1 5.411724387038e-1 4.412367657391e-1 7.127869509961e-1 4.230680621360e-1 4.790168281683e-1 2.011075199786e-1 5.465182217085e-1 4.537842769205e-2 3.187410117295e-2 7.357564866331e-3 4.248828149319e-2 5.481320595700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995686941652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684063031695e-1 5.254666701599e-1 4.080083138220e-1 7.026899667640e-1 4.356443679948e-1 5.276650517022e-1 2.172848864821e-1 5.261776328408e-1 4.795767982861e-2 3.582528190667e-2 7.868699741491e-3 4.009912671539e-2 5.259296052459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974348142934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026372513702e-1 5.144285640127e-1 4.298844961610e-1 7.374777477183e-1 4.347434393048e-1 4.979083203859e-1 1.776822191423e-1 5.098016246968e-1 4.660072291079e-2 3.539348086304e-2 4.630958214439e-3 3.567357255949e-2 4.748574559436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008055716528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821817606805e-1 5.175103656563e-1 4.687970442905e-1 7.616897674124e-1 4.679021791945e-1 4.883269589072e-1 1.833906628726e-1 4.780316085092e-1 4.762150459922e-2 3.149492924740e-2 5.852869819987e-3 3.044073992087e-2 4.481532541745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990817795996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.582069657413e-1 5.284097176539e-1 4.207793786961e-1 7.117769839994e-1 4.084064314389e-1 5.247562222680e-1 2.108401391827e-1 5.485452628697e-1 4.960630009965e-2 3.698124582172e-2 4.577516306841e-3 3.849980880135e-2 4.943182311689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992987449374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723751454678e-1 5.213448067462e-1 4.447701744783e-1 7.258379699004e-1 4.178225505011e-1 5.180732841426e-1 2.042619109090e-1 5.163926213446e-1 4.832454375243e-2 3.618700411700e-2 5.592918893840e-3 3.523543871210e-2 4.676908040880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979658725593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.183011003230e-1 5.037368941203e-1 4.449314728105e-1 7.710419829078e-1 4.719018680817e-1 5.006068303711e-1 1.519535993555e-1 4.608071266754e-1 4.889077916449e-2 3.278950684581e-2 3.286948280843e-3 2.862969214155e-2 4.278092451499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985892582734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770622793290e-1 5.204668278290e-1 4.356094540495e-1 7.418890303359e-1 4.536353002639e-1 5.124434944573e-1 1.820640542573e-1 4.985397144271e-1 4.787071473570e-2 3.454337160455e-2 3.606393920764e-3 3.102878017446e-2 4.713316734954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010815456073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884322806834e-1 5.176513545675e-1 5.091281800421e-1 7.509589639931e-1 4.773767182101e-1 4.552567596306e-1 1.904726735684e-1 4.644820609326e-1 4.639711187029e-2 2.963195475296e-2 8.756352826258e-3 2.920537255585e-2 4.306567244023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970363190868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956603075446e-1 5.162478451843e-1 4.620481066876e-1 7.247637392805e-1 4.415545691164e-1 5.023672752721e-1 1.795183777325e-1 4.874574228614e-1 4.772561555573e-2 3.303642369588e-2 4.470849617759e-3 3.155382334092e-2 4.395883497807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020145206841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627620363048e-1 5.308810293202e-1 4.531570804737e-1 7.531824123466e-1 4.614001744851e-1 5.162988077484e-1 1.840903154080e-1 4.874135866493e-1 5.054941363626e-2 3.705158049032e-2 6.647466386299e-3 3.067187277733e-2 4.603943081472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.899065958748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634796856703e-1 5.686854136122e-1 4.255306308680e-1 6.315719396776e-1 4.542732178158e-1 5.114564284457e-1 1.847272623282e-1 4.733406323550e-1 4.747840213550e-2 3.794888197940e-2 2.690865550947e-2 3.025134686606e-2 4.341346148480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963900911181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625406507545e-1 5.366795585141e-1 4.352841255161e-1 6.764343631557e-1 4.127177907409e-1 5.238808935605e-1 2.055150742072e-1 5.293871381821e-1 4.826753837136e-2 4.061660846644e-2 9.701725986219e-3 3.591754686481e-2 4.695789686110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989049977368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684374942590e-1 5.447073195141e-1 4.471935293586e-1 7.195012155685e-1 4.596451547920e-1 5.047961693515e-1 1.730389194584e-1 4.959627177516e-1 4.724985697661e-2 3.605694869385e-2 1.081416133627e-2 3.477713980030e-2 4.686935050690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936854351872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727605708909e-1 5.558818323246e-1 4.360852996087e-1 6.693613127597e-1 4.438155363551e-1 5.149779618749e-1 1.780638414722e-1 4.834495907929e-1 4.963387754302e-2 3.572153518698e-2 2.049465524697e-2 3.136643811963e-2 4.524189969679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996481213576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862784039033e-1 5.334335846693e-1 4.862364914878e-1 7.319997255613e-1 4.702303513263e-1 4.752877046816e-1 1.635515394668e-1 4.800083143944e-1 4.778708834544e-2 3.450870322580e-2 1.142486976715e-2 3.043322635701e-2 4.530121039037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974971700790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.579985359636e-1 5.312467798280e-1 4.393989738162e-1 7.091321880442e-1 4.337979941235e-1 5.099583248647e-1 2.064372761699e-1 5.202877596185e-1 4.695659571919e-2 3.262629959864e-2 5.796014801056e-3 3.284899280424e-2 4.848596543836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998841591293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.390104891596e-1 5.392032090507e-1 4.294245759511e-1 6.978711518051e-1 4.358730936068e-1 5.282248530427e-1 2.245131750361e-1 5.280514350359e-1 4.837295702586e-2 3.562725306961e-2 8.841518792332e-3 3.573169264697e-2 4.809618707028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978849624551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763736507868e-1 5.233085428718e-1 4.172653081370e-1 7.203784317306e-1 4.273254742583e-1 5.275325698019e-1 1.978539015743e-1 5.169492895209e-1 4.783009481985e-2 3.455929634449e-2 7.139505157914e-3 3.432566414772e-2 4.800789539954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979568152177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724282581241e-1 5.252855140374e-1 4.163603178623e-1 7.117478546312e-1 4.288201723533e-1 5.272655324819e-1 2.031500637201e-1 5.264235937207e-1 4.754157013053e-2 3.426924420396e-2 5.700224733352e-3 3.297819911553e-2 4.759760706293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999856891716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684002253518e-1 5.249166804861e-1 4.676097277077e-1 7.593233733732e-1 4.536497218401e-1 4.925417345465e-1 1.865053025092e-1 4.874944162586e-1 4.830731143225e-2 3.013856839780e-2 6.117565113586e-3 2.960444966678e-2 4.524781503225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977667001241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021339796960e-1 5.106062888773e-1 4.463272846007e-1 7.611907251149e-1 4.369649215042e-1 5.058575515878e-1 1.654937438444e-1 4.912055874200e-1 4.811237877256e-2 3.071125250633e-2 2.892890537850e-3 3.066867907866e-2 4.550171769981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978324883342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750762835029e-1 5.248504410791e-1 4.329974731975e-1 7.016093645723e-1 4.232261353548e-1 5.294255134539e-1 1.982620224714e-1 5.212158390755e-1 4.966708504546e-2 3.507083594052e-2 6.171124788405e-3 3.356715174914e-2 4.718561311061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982987884677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952679630719e-1 5.147203964659e-1 4.479799936368e-1 7.433042597921e-1 4.285143784218e-1 4.880898618113e-1 1.766110535729e-1 5.232378608086e-1 4.510954903365e-2 3.084080870710e-2 6.002009058973e-3 3.467145537234e-2 4.863829492321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000492569345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340485379711e-1 5.427129261182e-1 4.298222251329e-1 6.910456850993e-1 4.194525605585e-1 5.380933705486e-1 2.286177237286e-1 5.376193150741e-1 4.952481420392e-2 3.752621858711e-2 8.424044870041e-3 3.498564310459e-2 4.861950434828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958657316596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776528826757e-1 5.286596206271e-1 4.131814743254e-1 6.822478782894e-1 4.165777326883e-1 5.336378006778e-1 2.028199756364e-1 5.289665298384e-1 4.726410002582e-2 3.573137889727e-2 8.862555516907e-3 3.544993370198e-2 4.760545369570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999815007941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643017988608e-1 5.270034659934e-1 4.247581861962e-1 7.203646666219e-1 4.200691101402e-1 5.291642220032e-1 2.053433502434e-1 5.352022332148e-1 4.922827785392e-2 3.207375942899e-2 5.867511112731e-3 3.680829541882e-2 4.963013085264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965006361381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877185744995e-1 5.315133847318e-1 4.538098606702e-1 6.990199758272e-1 4.528796646611e-1 4.960504809925e-1 1.752371799497e-1 4.974898355119e-1 4.780920215096e-2 3.374926589084e-2 1.148112642805e-2 3.285226691587e-2 4.539554315083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976406214624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067610914764e-1 5.082019689292e-1 4.646814614770e-1 7.502422505310e-1 4.488917397334e-1 4.677945917737e-1 1.737624918448e-1 4.969361294665e-1 4.419464406205e-2 2.996843276529e-2 6.481841438167e-3 3.180916504084e-2 4.668040608564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978708831197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058192662337e-1 5.685242951434e-1 4.245029511666e-1 6.534832114918e-1 4.189163766004e-1 5.385614250844e-1 2.330548938498e-1 5.475164989028e-1 4.892353415605e-2 3.868402711650e-2 1.303253031429e-2 3.802304903167e-2 4.966677210526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958099384817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.530276119780e-1 5.487098403254e-1 4.101843426592e-1 7.013520577268e-1 4.140522746896e-1 5.325651459261e-1 1.983301611653e-1 5.213949388051e-1 4.903347821900e-2 3.449008280873e-2 1.436631461501e-2 3.434084096188e-2 4.625229493727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992131167096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084025279619e-1 5.089239502823e-1 4.350311632310e-1 7.492842089971e-1 4.421762162619e-1 5.019742446515e-1 1.772653235391e-1 5.029453001049e-1 4.689667077679e-2 3.227395798252e-2 8.309329393812e-3 3.204874711623e-2 4.659952679672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024753000808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818507866841e-1 5.229310156076e-1 5.294940308755e-1 7.480865205460e-1 4.871481684639e-1 4.460554180561e-1 1.886448526398e-1 4.603156191071e-1 4.624590106504e-2 2.980926122201e-2 1.008258729846e-2 3.037266372904e-2 4.371617551325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982683114214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985034244752e-1 5.107525382782e-1 4.579814944316e-1 7.594218414634e-1 4.310971415719e-1 5.025779930024e-1 1.710775663340e-1 4.918645958317e-1 4.847611452359e-2 3.197987206527e-2 2.930996032611e-3 3.152322685872e-2 4.449630934535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978786719748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856357702432e-1 5.185981857111e-1 4.408218634042e-1 7.145339144983e-1 4.278494499273e-1 5.225774754617e-1 1.876703284070e-1 5.113981650315e-1 4.980394784541e-2 3.593936552886e-2 5.504413625389e-3 3.261618782500e-2 4.583765223898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980116951072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879401726623e-1 5.191639904723e-1 4.427504565049e-1 7.218596319659e-1 4.392340977587e-1 5.042154221030e-1 1.903029236478e-1 5.113085826212e-1 4.686723927186e-2 3.238197417760e-2 5.483805056355e-3 3.220906617334e-2 4.639958865684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976294395969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.481153334571e-1 5.477757710356e-1 4.253289874376e-1 6.909654246227e-1 4.187426473607e-1 5.307705191179e-1 2.060521945200e-1 5.281939225025e-1 4.817977773178e-2 3.844716189117e-2 1.123726540879e-2 3.413467711132e-2 4.835071377168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939551213696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551212694291e-1 5.558905384289e-1 4.108292289641e-1 6.641615708483e-1 4.347370649454e-1 5.300463960613e-1 1.982158040884e-1 5.106322114707e-1 4.752005351122e-2 3.535955668266e-2 1.533427673125e-2 3.555762276909e-2 4.614561976553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999269646339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634013319746e-1 5.349851223684e-1 4.350625482061e-1 7.303046933287e-1 4.333222187939e-1 5.149437806786e-1 1.879430989245e-1 5.241035298975e-1 4.823998864341e-2 3.271804729129e-2 9.138266939503e-3 3.613275620515e-2 4.897426308699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966453684751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832091180894e-1 5.286931269879e-1 4.499463867727e-1 6.987399128918e-1 4.310035659784e-1 4.989951606670e-1 1.866428967828e-1 5.180005895501e-1 4.725493360715e-2 3.218438046612e-2 1.071159527433e-2 3.407418063842e-2 4.699783704502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989098832842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659261969684e-1 5.257186949790e-1 4.339087848042e-1 7.302344476665e-1 4.539105988437e-1 5.103502905167e-1 2.008712093021e-1 5.047445688570e-1 4.672582726001e-2 3.280252615123e-2 5.947656192920e-3 3.034654904098e-2 4.761148225886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989728056760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.396162100316e-1 5.440368429050e-1 4.225954619436e-1 6.857800912887e-1 4.389228556319e-1 5.285006397845e-1 2.196367212857e-1 5.298941718089e-1 4.800179326453e-2 3.567759111465e-2 9.858520287989e-3 3.769175451649e-2 4.951540289618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992538266019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726404748826e-1 5.263022746008e-1 4.206106931651e-1 7.319921722370e-1 4.288716036474e-1 5.239075572203e-1 1.927584871232e-1 5.240063781139e-1 4.749075001574e-2 3.284833935810e-2 7.019737672162e-3 3.500133648484e-2 4.908846149789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971441575223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668517295892e-1 5.291233066871e-1 4.062801424810e-1 7.044670184928e-1 4.425664979995e-1 5.329589884757e-1 2.024017540023e-1 5.176041509097e-1 4.677383033574e-2 3.507222053023e-2 4.918048890533e-3 3.406698591475e-2 4.835690091397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970394254821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.134171272038e-1 5.825085288177e-1 4.262804224469e-1 6.610034080143e-1 4.191331567762e-1 5.264533384238e-1 2.112096489450e-1 5.405995400792e-1 4.713123475598e-2 3.775925297487e-2 1.824376680366e-2 3.627839412940e-2 5.037643544979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000300705517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.276530774765e-1 5.438572803447e-1 4.388010029857e-1 7.141426654562e-1 4.324245673910e-1 5.296373083411e-1 2.210204464023e-1 5.156457574256e-1 5.122245955492e-2 3.728025921682e-2 8.083657177055e-3 3.466247143721e-2 4.586975230769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017721010135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.117939429906e-1 5.470489561894e-1 4.613766551436e-1 6.559459758508e-1 3.743448630196e-1 5.349663433991e-1 2.636243872962e-1 5.847984363447e-1 5.177750996808e-2 3.398722182050e-2 6.180773934961e-3 4.102570963529e-2 5.085023454196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986386688600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.464656501848e-1 5.326301380422e-1 4.261505192106e-1 7.209296689322e-1 4.023401081370e-1 5.268701829895e-1 2.049676058445e-1 5.519553969948e-1 4.825871227237e-2 3.474634002285e-2 2.046674498034e-3 3.796906193758e-2 5.105662953391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989819545280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191311918836e-1 5.052120609156e-1 5.149292137029e-1 7.451350000709e-1 4.403092544378e-1 4.432845585344e-1 1.696743845005e-1 4.961075476298e-1 4.408154991824e-2 2.652207012568e-2 6.632611181816e-3 3.222418059783e-2 4.657592178086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983026201977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994162544623e-1 5.122511372693e-1 4.571723360851e-1 7.240097547971e-1 4.235949132512e-1 4.943437512610e-1 1.841129371881e-1 5.170056057537e-1 4.838675811664e-2 3.297366864379e-2 7.677716503749e-3 3.476202773621e-2 4.731934090901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975560747960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804466364746e-1 5.187603603387e-1 4.260493184203e-1 7.540505513133e-1 4.238615424245e-1 5.153114585421e-1 1.705617171794e-1 5.199201297411e-1 4.821645625702e-2 3.314822585542e-2 1.847381057263e-3 3.531710953222e-2 4.806986082435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012189644056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.597985305628e-1 5.253839389974e-1 4.752831466559e-1 7.231001630012e-1 4.289194543723e-1 5.011384170952e-1 2.185263774723e-1 5.143570149010e-1 4.893339346975e-2 3.046825030535e-2 6.816206898369e-3 3.428131280920e-2 4.518343751506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998348937568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624615405029e-1 5.329241423143e-1 4.564142645714e-1 7.232466260504e-1 4.447206298922e-1 4.991474308100e-1 1.996102401217e-1 5.092438513128e-1 4.625603356435e-2 3.343734685929e-2 9.116447744476e-3 3.408675602980e-2 4.768362779395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975944298529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799458387137e-1 5.214663068986e-1 4.469272342686e-1 7.162411323572e-1 4.359486054283e-1 5.043602423012e-1 1.940920387069e-1 5.116117329247e-1 4.659596697370e-2 3.266028769644e-2 6.299336117139e-3 3.160511797227e-2 4.819045817025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989232135719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.450800961531e-1 5.335126710543e-1 4.201938138968e-1 7.171645654914e-1 4.052175983263e-1 5.370955064385e-1 2.072715741347e-1 5.509513679809e-1 4.958872116044e-2 3.426032516894e-2 1.524281521824e-3 3.816407916199e-2 4.920753523024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975138634016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810854188968e-1 5.178832536228e-1 4.496633495325e-1 7.550300126622e-1 4.270982169348e-1 4.661808596927e-1 1.768526789050e-1 5.393843086456e-1 4.269119173724e-2 2.778966669521e-2 2.063911420823e-3 3.762918242694e-2 5.178658284317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939671709108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.329284639964e-1 5.685980807835e-1 4.230824691457e-1 6.627739358004e-1 4.208344711298e-1 5.184414793993e-1 2.050303086115e-1 5.261232821072e-1 4.714234326304e-2 3.297076693829e-2 1.817231360078e-2 3.593624767639e-2 4.763754665563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977723148230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019317411911e-1 5.783531607507e-1 4.371626229060e-1 6.720472876348e-1 4.081941302807e-1 5.349898900977e-1 2.230846835248e-1 5.351123433812e-1 5.024658621161e-2 3.722965863187e-2 1.625167347009e-2 3.590933693198e-2 4.721003321766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004112144043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.428642399836e-1 5.354306817223e-1 4.448089284710e-1 6.791762579777e-1 4.063145621125e-1 5.324185356279e-1 2.395691390619e-1 5.460192020431e-1 5.051061856052e-2 3.493766816237e-2 8.445123888711e-3 3.614800584372e-2 4.746918058762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983208756830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701157691614e-1 5.228046346182e-1 4.307010881697e-1 7.458615176736e-1 4.240548996045e-1 5.107264671749e-1 1.812015992470e-1 5.313257288830e-1 4.622238410385e-2 3.312093144442e-2 1.943461256972e-3 3.532436616034e-2 4.980590933253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984855622828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.252143261662e-1 4.995592127824e-1 5.128280478885e-1 7.691530428084e-1 4.382322500856e-1 4.377228456225e-1 1.553200690946e-1 4.939724978241e-1 4.300230309072e-2 2.511974535985e-2 5.570573313865e-3 3.201101576784e-2 4.714969302366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993531519813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992756375060e-1 5.114816448496e-1 4.695854306853e-1 7.373776892842e-1 4.347488257257e-1 4.897156185869e-1 1.816861843105e-1 5.041649730510e-1 4.806745859456e-2 3.072458329787e-2 6.224555507585e-3 3.271723193583e-2 4.776168647790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981134648525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815315402983e-1 5.195199043819e-1 4.411943573356e-1 7.455240159265e-1 4.262056873165e-1 5.131705357867e-1 1.710026242575e-1 5.173976410543e-1 4.903934684863e-2 3.339940096268e-2 1.651666207132e-3 3.483581989749e-2 4.666210825199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015359679688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665904433313e-1 5.197711914713e-1 4.752555547960e-1 7.325747201945e-1 4.324424851499e-1 4.985630704629e-1 2.162167183203e-1 5.104774708337e-1 4.853314448101e-2 2.995377160857e-2 6.406292941337e-3 3.338310049347e-2 4.519171560350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934095089719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.128225692799e-1 5.825537230448e-1 4.158267117321e-1 6.534760429063e-1 4.167373805831e-1 5.305394950334e-1 2.072136032246e-1 5.283092532073e-1 4.771495006821e-2 3.564026601295e-2 1.958657554892e-2 3.590771467954e-2 4.776680439767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987974857234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010051184994e-1 5.111756833577e-1 4.641541670552e-1 7.321024532132e-1 4.291354068578e-1 4.946589101425e-1 1.809054571189e-1 5.082070571660e-1 4.776007655671e-2 3.171593427245e-2 6.632178321847e-3 3.280208340484e-2 4.772033126773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983711435282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680204430657e-1 5.245328633555e-1 4.287398977844e-1 7.342165993041e-1 4.192834681643e-1 5.257902053863e-1 1.852380470930e-1 5.295670088185e-1 4.920598601213e-2 3.337871018062e-2 1.581954882120e-3 3.631834242995e-2 4.783790880572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983187516897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644505180681e-1 5.251492417438e-1 4.305954931368e-1 7.419789770675e-1 4.203436706149e-1 5.011980642627e-1 1.900130224557e-1 5.437956614224e-1 4.494719270803e-2 3.102032388172e-2 1.955806929704e-3 3.661960651702e-2 5.111993808822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993065103468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717321266231e-1 5.267269226076e-1 4.550515540694e-1 7.259109805594e-1 4.398829088362e-1 5.027759426130e-1 1.939249265432e-1 5.089539467620e-1 4.715287121154e-2 3.367032284563e-2 7.097933800840e-3 3.349932893904e-2 4.668533805742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986969518574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.122335157697e-1 5.665853352553e-1 4.362636204272e-1 6.793240616193e-1 4.153507535948e-1 5.345462236308e-1 2.259141111116e-1 5.325948078070e-1 5.017522278045e-2 3.696072917658e-2 1.400422761480e-2 3.562749290570e-2 4.738941688054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999557588268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.490431813999e-1 5.332502759311e-1 4.496096033756e-1 6.843436937448e-1 4.164235509383e-1 5.278024257600e-1 2.293117352938e-1 5.341647230066e-1 5.002277064067e-2 3.532511038422e-2 7.452558301017e-3 3.651962511379e-2 4.628833437798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987647368388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753564696142e-1 5.184763804679e-1 4.345475350412e-1 7.717759063842e-1 4.264797414000e-1 4.961221684594e-1 1.778796877512e-1 5.250715209326e-1 4.620866425294e-2 3.028042119021e-2 2.366018025057e-3 3.442485654144e-2 4.865799832801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995892345135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853342514710e-1 5.181850891082e-1 4.889293374688e-1 7.540278238948e-1 4.438842482795e-1 4.657563110166e-1 1.764885303632e-1 5.050547630224e-1 4.485200677888e-2 2.716101715265e-2 5.461320876955e-3 3.310927448549e-2 4.764837121626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985356241806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849037003997e-1 5.195001513116e-1 4.520483560155e-1 7.281093038357e-1 4.397790085528e-1 4.945728350997e-1 1.844679838759e-1 5.187354451114e-1 4.596161902966e-2 3.031693688236e-2 5.078554570865e-3 3.326679509017e-2 4.861555203079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982779312379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836560225871e-1 5.184891387176e-1 4.509872740799e-1 7.538194723491e-1 4.299571878443e-1 4.953642724772e-1 1.686741296550e-1 5.178877768718e-1 4.625001524555e-2 3.075083122052e-2 2.087275254970e-3 3.768975827275e-2 4.716615780329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020660068613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.545755670942e-1 5.238710943121e-1 4.338893970210e-1 7.346642038295e-1 4.348786568043e-1 5.282757411546e-1 2.208004365083e-1 5.172310594494e-1 4.975847831399e-2 3.598712538086e-2 4.585966996473e-3 3.507602195646e-2 4.706631979241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994458767681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610649452502e-1 5.291250551024e-1 4.169892084466e-1 7.057202452928e-1 4.210939655325e-1 5.348148063757e-1 2.187532002450e-1 5.350724265481e-1 4.656084281940e-2 3.475460347607e-2 5.833753128227e-3 3.464813114796e-2 5.002758431610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969014864384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.595955777212e-1 5.292803597107e-1 4.213530099477e-1 7.220661126424e-1 4.009019258602e-1 5.261989920569e-1 1.949365411461e-1 5.457757044545e-1 4.820376238086e-2 3.301867532425e-2 3.144482836748e-3 3.541186377031e-2 4.912785653215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996366598518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.326092439173e-1 5.386764200680e-1 4.157195413599e-1 7.094850675471e-1 4.063331798234e-1 5.439781178869e-1 2.157704080172e-1 5.547848461783e-1 5.089620155826e-2 3.506462727477e-2 1.466718681655e-3 4.133874977025e-2 5.024347643492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960518328194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711887876260e-1 5.209377821359e-1 4.657174257107e-1 7.417370736624e-1 4.119207281047e-1 4.229758477353e-1 1.929687469137e-1 5.670461873704e-1 4.002727151633e-2 2.380382408548e-2 2.307460995663e-3 4.347659665464e-2 5.641059568228e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.235302574414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.964551613852e0 -1.977204076716e-2 1.656855224695e0 1.212382805148e0 1.762631420636e0 -1.320903746117e-1 -6.709456039338e-2 -1.520623753809e-1 7.678407029665e-4 2.901300614019e-3 4.026779012096e-3 1.755256267512e-3 4.496846384785e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.305258303046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.040038931480e0 -6.946585383602e-2 1.676513409534e0 1.422319311269e0 1.602887330252e0 -1.447699025533e-1 -8.973078373766e-2 -1.382852509257e-1 3.887420845293e-4 1.472939678637e-3 1.456395186915e-3 1.837666452848e-3 5.953681598869e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.206797383983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.031702621476e0 -6.166951033430e-2 1.609298916884e0 1.395822334639e0 1.568507214683e0 -1.330242676012e-1 -8.250096048680e-2 -1.272141139579e-1 4.454584994103e-4 1.567649233331e-3 1.581520161366e-3 1.748093309749e-3 5.324274775076e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.224677816076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.982906387559e0 -2.652314127460e-2 1.565970243837e0 1.410198179769e0 1.622424809020e0 -1.243559093755e-1 -8.444879857933e-2 -1.288258491008e-1 6.362962764558e-4 2.219853204151e-3 1.263726558484e-3 2.587980830949e-3 6.240373527956e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.199397707780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.019368620704e0 -5.239788128842e-2 1.559649198691e0 1.441382965674e0 1.566807517530e0 -1.281336320674e-1 -8.597118539101e-2 -1.269464590408e-1 5.030863609289e-4 1.919100367280e-3 8.062899356661e-4 1.952367904738e-3 4.577184012631e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.232137515021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.009181219403e0 -4.399259086513e-2 1.566031567125e0 1.453032969002e0 1.585051472056e0 -1.277796525851e-1 -8.561634275565e-2 -1.297446085736e-1 5.464255038564e-4 2.177544813059e-3 5.810065234233e-4 2.108172717066e-3 5.603326556493e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.199775677316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.671843062157e0 1.559037723828e-1 1.486238405576e0 1.273768484965e0 1.755845857887e0 -4.760952488283e-2 -4.108490916400e-2 -8.778540823736e-2 3.995723346627e-3 1.063329428880e-2 7.491989255538e-3 7.476906761634e-3 3.058022980408e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.192263299686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.679136772521e0 1.522406749789e-1 1.802280564182e0 1.372439679536e0 1.353426825264e0 -9.990792280304e-2 -7.148290950004e-2 -2.964730246778e-2 3.566090909430e-3 8.585491915896e-3 6.336201602884e-3 1.174414287349e-2 3.544990672209e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.177336281119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.614203049800e0 1.872474510451e-1 1.460851391166e0 1.266933771864e0 1.739941535854e0 -2.164352418109e-2 -3.354943809870e-2 -7.303978379960e-2 4.720993048640e-3 1.170649443859e-2 8.532311162952e-3 7.632157260665e-3 3.799871559599e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.196524601535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.699874565318e0 1.431422641527e-1 1.715513239075e0 1.577052030061e0 1.263741743360e0 -9.260331977816e-2 -1.223804733660e-1 -2.126669963011e-2 3.545707325903e-3 9.722545724148e-3 4.244028767199e-3 1.232124411362e-2 3.617726410963e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.196686995055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.698043162073e0 1.422095108924e-1 1.699564162423e0 1.469357292263e0 1.382347679938e0 -9.259768120690e-2 -9.670345393505e-2 -3.989509008352e-2 3.731046069297e-3 9.649579940138e-3 5.368221899055e-3 1.183102125048e-2 3.781543532669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.207404523146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.694329438999e0 1.452616007302e-1 1.748521357864e0 1.189305110031e0 1.557728961598e0 -7.730385938499e-2 -3.222260075211e-2 -5.034022034184e-2 3.315336321207e-3 6.843625958567e-3 9.298514886586e-3 8.828403739988e-3 3.838853496701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981514275606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234483606938e0 3.852635833395e-1 1.584853885995e0 1.222838900827e0 1.245408872159e0 4.022936083090e-2 5.255298619619e-2 1.585440252627e-1 7.275587374737e-3 9.759787991867e-3 1.883910382968e-2 1.312215629671e-2 8.342418565440e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.107940353187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.449516163307e0 2.733633352182e-1 1.682574552499e0 1.203250584505e0 1.440218726936e0 -3.596115637089e-2 1.605202265787e-2 3.564758473763e-2 4.407024538674e-3 8.854409177501e-3 1.295707329911e-2 1.159905371833e-2 5.460978962780e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.219794480547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.782880755909e0 9.569953284825e-2 1.589824498362e0 1.458654274664e0 1.554883640055e0 -9.339392590088e-2 -1.093749489908e-1 -8.646284973477e-2 2.503518742629e-3 7.223063540022e-3 4.438233461276e-3 9.964810765067e-3 2.953876826775e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.212360889614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.822386355176e0 7.304689273311e-2 1.634912069381e0 1.446047650853e0 1.508740709643e0 -1.036715972164e-1 -1.024256381718e-1 -9.004422809368e-2 2.624870954838e-3 7.855947570334e-3 4.146886609688e-3 6.624588499707e-3 2.116381675573e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.219685309527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.810544850347e0 8.145720224378e-2 1.570195432117e0 1.522610224911e0 1.509640690165e0 -9.453677013626e-2 -1.190767105263e-1 -8.590447328665e-2 2.870573341676e-3 8.451636347346e-3 3.202400733183e-3 7.730890048359e-3 2.499363221191e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.197789841533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.657655519072e0 1.628618157119e-1 1.692523336274e0 1.221539117394e0 1.561326604738e0 -6.704404739532e-2 -3.371182287930e-2 -3.182890215332e-2 3.837498185427e-3 7.515428059913e-3 9.518497968392e-3 9.293897162334e-3 4.302899394944e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.176382485065e-2" y3="-1.747654992920e-1" z3="-6.672043781701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173645049746e0" y3="6.486908831945e-1" z3="-7.624563892261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.206887845475e-1" y3="2.044807332826e0" z3="9.530669671560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.321586073000e-1" y3="2.937391209878e0" z3="2.376855885952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.542175333118e0" y3="-1.543348787712e-1" z3="2.942017332472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224795671472e0" y3="6.031518066788e-1" z3="3.286013815501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.398888202358e0" y3="2.107264590591e0" z3="2.561305100448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.550542384794e0" y3="2.898030725152e0" z3="2.404661026420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939425398388e0" y3="-6.260768302778e-2" z3="-2.708147148623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.756811234181e0" y3="6.015135880754e-1" z3="2.280916612866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710096028645e0" y3="2.136708275884e0" z3="1.094505682904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890286013792e0" y3="3.031738080242e0" z3="1.010195363449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385673852039e0" y3="-1.161455928746e-1" z3="-5.430696822741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161163613588e0" y3="6.216626581251e-1" z3="-8.899203356843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.368017442412e0" y3="2.040999460176e0" z3="2.014440233290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.510834341009e0" y3="2.921245326289e0" z3="2.826351062573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.923959327175e0" y3="-1.511895969309e-1" z3="2.908765277406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.563590252416e0" y3="6.272705417809e-1" z3="3.116853349641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.695318166686e0" y3="2.127214826159e0" z3="2.197712011248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855550127438e0" y3="2.894585177994e0" z3="1.923415414631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230064846659e1" y3="-9.767368950471e-2" z3="-2.382373119441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113016660288e1" y3="5.777221777861e-1" z3="2.527610787794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103717880421e1" y3="2.111754974286e0" z3="1.157688083015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227846996750e1" y3="2.874630306734e0" z3="2.408802483418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476375221844e1" y3="-6.322130454001e-2" z3="-7.076151252281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353102630495e1" y3="5.918219773933e-1" z3="-7.905839955967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349883051501e1" y3="2.021836759705e0" z3="3.499614573805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465599221674e1" y3="2.957889903486e0" z3="2.149742237157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.739283537592e1" y3="-1.238478419972e-1" z3="1.687702387515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.582976396530e1" y3="8.190771332017e-1" z3="2.285321817866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591624289358e1" y3="2.255620954043e0" z3="2.541827111743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719304626949e1" y3="2.821573435959e0" z3="1.651517191471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969255052620e1" y3="-6.407217797473e-2" z3="-1.421434384659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860449760589e1" y3="6.858686143879e-1" z3="2.537862120624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842838711384e1" y3="2.145160088205e0" z3="1.090413634000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.953107138712e1" y3="3.088374621633e0" z3="9.469441682199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.995465845073e-3" y3="4.288295914566e0" z3="1.010063920606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208401248810e0" y3="4.959205309398e0" z3="8.476974034160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206025101945e0" y3="6.328248667845e0" z3="-1.210971917457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.902137605062e-2" y3="7.062659425029e0" z3="-6.221009285781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.408399199543e0" y3="4.248232454179e0" z3="-2.223498400252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.143820927396e0" y3="4.965394457370e0" z3="-6.913244641591e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254728303870e0" y3="6.326946181964e0" z3="-1.583175700355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.394626347019e0" y3="6.989037563473e0" z3="2.704042550395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.851200537560e0" y3="4.502996347635e0" z3="2.559938581651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.635528283198e0" y3="5.061892674393e0" z3="-5.778482210294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.625290086092e0" y3="6.365146003054e0" z3="2.013771831211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949099831575e0" y3="6.989423982461e0" z3="2.977776435820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360764059846e0" y3="4.281238986087e0" z3="1.406642000753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157427699213e0" y3="4.956253263178e0" z3="1.042083171607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127421354693e0" y3="6.328790479651e0" z3="-1.456346427844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409382842549e0" y3="7.057079830347e0" z3="-7.199389709284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.803857791450e0" y3="4.245167058229e0" z3="-2.244941343782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.516316212608e0" y3="4.947941048221e0" z3="-1.158899355194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618897141350e0" y3="6.336152436219e0" z3="-5.383064633003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.782190513325e0" y3="6.950586541618e0" z3="3.093723302327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225006550119e1" y3="4.329208830161e0" z3="2.117503959649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105097916057e1" y3="4.990085657869e0" z3="-4.653078365573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102596953967e1" y3="6.327248247505e0" z3="1.915922428185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228966295290e1" y3="7.028075143386e0" z3="2.090787405136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472881626623e1" y3="4.372615984509e0" z3="2.260078427708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352451330471e1" y3="5.002303523464e0" z3="1.570442047906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348287639615e1" y3="6.339991740989e0" z3="-1.290243266078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476034643527e1" y3="7.011757973902e0" z3="-2.041631981184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725785211681e1" y3="4.210535604168e0" z3="-1.597090178872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587933595216e1" y3="5.032596993764e0" z3="-4.483113266576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.605995763603e1" y3="6.358401043370e0" z3="-9.267993828604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.708309632154e1" y3="7.220077207898e0" z3="2.539333451723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958613995097e1" y3="4.562110580543e0" z3="2.664138327713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.832325024454e1" y3="5.143144137662e0" z3="-9.331382235255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854139883255e1" y3="6.437032220050e0" z3="1.851576170404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982337167243e1" y3="7.111082353183e0" z3="2.793818589240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.158018370732e-2" y3="8.376422424506e0" z3="2.979362830938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.275098798107e0" y3="9.211367443313e0" z3="1.754184969487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285890105442e0" y3="1.068811368460e1" z3="1.900836706898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.400128748743e-2" y3="1.144713324838e1" z3="2.281658142208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.548052070140e0" y3="8.425724010197e0" z3="7.672960772537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.049731325390e0" y3="9.239527772292e0" z3="1.589232240015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.190437565647e0" y3="1.076757975455e1" z3="2.896401026439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.439784214983e0" y3="1.142142764292e1" z3="-1.045248655203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.811713405394e0" y3="8.423926728786e0" z3="1.062108391695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697231077029e0" y3="9.340739523542e0" z3="3.110219514805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652428142001e0" y3="1.066814772803e1" z3="-5.777656926178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.974377389157e0" y3="1.144850624550e1" z3="-4.856420143421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431882864873e0" y3="8.393333892775e0" z3="3.285783972935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.266128730327e0" y3="9.324451507824e0" z3="1.514969618185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.112714981702e0" y3="1.080365055182e1" z3="3.102500652497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.350148889250e0" y3="1.145301793509e1" z3="1.798034325739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.927488204718e0" y3="8.418579939798e0" z3="1.616535685783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.530528624925e0" y3="9.297984391736e0" z3="9.434904197596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610098768712e0" y3="1.072690990234e1" z3="1.783324650094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.781385530201e0" y3="1.142543389266e1" z3="-1.498958620204e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223726596644e1" y3="8.457870844086e0" z3="1.043394122302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111503617910e1" y3="9.338388737875e0" z3="3.162428497665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109188312157e1" y3="1.069437032298e1" z3="-7.744119239541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230537680541e1" y3="1.141179739296e1" z3="-9.231272826314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485755372483e1" y3="8.346731656897e0" z3="2.840187548635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.367432628504e1" y3="9.175257931680e0" z3="1.387643389795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353651313663e1" y3="1.084214197005e1" z3="2.918255965524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477840802650e1" y3="1.149570994845e1" z3="2.481532767202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715854270119e1" y3="8.656046465862e0" z3="2.884599607895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595701614668e1" y3="9.269965483194e0" z3="1.221649389252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599741617649e1" y3="1.071145629599e1" z3="1.395797084942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721031100394e1" y3="1.141056953404e1" z3="-2.389863965769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965317238397e1" y3="8.514234867554e0" z3="1.428479014687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844594763474e1" y3="9.256237181129e0" z3="1.690477106212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844226786754e1" y3="1.063556967163e1" z3="-3.120776322757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967332158663e1" y3="1.139756544972e1" z3="-3.168896200479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.637546261620e-3" y3="1.282077534039e1" z3="-4.422886407156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.289482987160e0" y3="1.352388810525e1" z3="-1.845998657268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306851776545e0" y3="1.487643012919e1" z3="2.572512638228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.146937765198e-1" y3="1.565695429608e1" z3="8.711740000496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497104296296e0" y3="1.278072299845e1" z3="2.311499982953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245621527513e0" y3="1.347032589398e1" z3="2.744149471372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286256496972e0" y3="1.488197970151e1" z3="1.535081709635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476690976761e0" y3="1.564874068794e1" z3="3.339686163252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.870980417040e0" y3="1.283385055205e1" z3="-2.674828745146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697107938815e0" y3="1.348340966855e1" z3="3.007935879230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715685352159e0" y3="1.488674755228e1" z3="3.413786677575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906085263189e0" y3="1.561617608816e1" z3="2.128017277332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397562727300e0" y3="1.282403062901e1" z3="-2.738038039660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115062469862e0" y3="1.351841690922e1" z3="-1.764010239053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114774437502e0" y3="1.489745038703e1" z3="1.484698361387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369718563170e0" y3="1.555470382883e1" z3="3.037916297764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837585307537e0" y3="1.277070714865e1" z3="2.771998732417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626276216627e0" y3="1.348753543736e1" z3="2.148416812678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591483501379e0" y3="1.488466625085e1" z3="3.235447794924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.795798445520e0" y3="1.563355098357e1" z3="2.856668410383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223061474332e1" y3="1.284158768851e1" z3="-2.489429844795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100156957108e1" y3="1.345746138029e1" z3="2.939638052201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101184200434e1" y3="1.485995927027e1" z3="2.987236699327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227083702517e1" y3="1.558682767073e1" z3="2.649569526724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478241726982e1" y3="1.284934047448e1" z3="-9.305014087677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349291648678e1" y3="1.352606748480e1" z3="-1.689082921565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351102497303e1" y3="1.489426241107e1" z3="1.698801461555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475222366655e1" y3="1.561867393411e1" z3="1.959663170449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725453634850e1" y3="1.279057893452e1" z3="2.472963274609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601911753397e1" y3="1.352386057217e1" z3="2.254798430752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598201375242e1" y3="1.493332025818e1" z3="3.457280045907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721877296670e1" y3="1.563667532142e1" z3="2.875473992942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960421115365e1" y3="1.279155956780e1" z3="-3.082837416849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844944288056e1" y3="1.348707491449e1" z3="2.909698304967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844547786677e1" y3="1.491150715603e1" z3="3.237068723766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963392587011e1" y3="1.564470101416e1" z3="1.686098482074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.043750644367e-1" y3="1.708347528582e1" z3="2.535335386206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.284987520478e0" y3="1.779744961070e1" z3="3.366755359693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246682731961e0" y3="1.911605905652e1" z3="3.155682540214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.953010396868e-2" y3="1.971974714325e1" z3="-1.448351375206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.426562192702e0" y3="1.706200392267e1" z3="-5.649948585274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.129337791939e0" y3="1.770911418137e1" z3="-3.922037511995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222904982465e0" y3="1.911362761062e1" z3="-2.850110107381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474477861633e0" y3="1.978041232639e1" z3="-2.853867115260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887336527856e0" y3="1.704141126328e1" z3="3.321844601257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701702992791e0" y3="1.772218260096e1" z3="-8.399345434604e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705879820880e0" y3="1.911003049510e1" z3="-3.087090774955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904415345112e0" y3="1.971894655428e1" z3="-2.276965569122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.310195108049e0" y3="1.701153101312e1" z3="2.441841027564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.101552247178e0" y3="1.773807022930e1" z3="3.202083591670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138331765439e0" y3="1.907908026660e1" z3="-2.001340030840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.339000715593e0" y3="1.974890606237e1" z3="-3.483617024793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824768755848e0" y3="1.706776328130e1" z3="-5.479109279899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.526555806792e0" y3="1.770938070983e1" z3="-4.972571984400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594911445149e0" y3="1.910833774039e1" z3="-3.501039846400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835427705027e0" y3="1.977930868648e1" z3="-2.132224687684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235129488750e1" y3="1.701958233943e1" z3="2.437274117093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112252947858e1" y3="1.770715621957e1" z3="-4.348685356395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108306720416e1" y3="1.910299430775e1" z3="-3.707846415571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230082401180e1" y3="1.973575932799e1" z3="-2.789665037730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476260892911e1" y3="1.704124870227e1" z3="3.052416749362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355612397425e1" y3="1.775106111324e1" z3="3.046262562794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351026293831e1" y3="1.908495338551e1" z3="-1.281826395220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473196711542e1" y3="1.979047367257e1" z3="-4.341583957702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721428844762e1" y3="1.706102110349e1" z3="-5.043359340057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596935157055e1" y3="1.771728291145e1" z3="4.913746615107e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595753638135e1" y3="1.914132382924e1" z3="-2.817895978065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722876027030e1" y3="1.979173053557e1" z3="-4.986853565514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966071588396e1" y3="1.706140374783e1" z3="1.902102463242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846405918923e1" y3="1.771936612546e1" z3="9.702015360867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842755301642e1" y3="1.909523195279e1" z3="-3.491559746106e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964064027051e1" y3="1.964825107160e1" z3="-2.809215504971e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.503723789490e-1" y3="1.632993136777e1" z3="-1.847471523423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.382996335519e0" y3="1.686948001992e1" z3="-1.879834442573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.310874170254e1" y3="1.679555796489e1" z3="-1.885396727137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.241058678549e0" y3="1.434924802753e1" z3="-1.760525635040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.011446751648e1" y3="1.430667107946e1" z3="-1.805022630233e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.706535288885e1" y3="1.415483732103e1" z3="-1.783071720364e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.849781937769e-1" y3="9.880164453179e0" z3="-1.235630766751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.132192735964e0" y3="9.625518504824e0" z3="-1.244320937548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417105999181e1" y3="9.914768482444e0" z3="-1.176414399720e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.699134798828e0" y3="7.974003411149e0" z3="-1.261459306933e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.085520854870e1" y3="8.051458950549e0" z3="-1.231694167499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.799793725678e1" y3="7.235665366184e0" z3="-1.264011925893e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.763861959329e0" y3="2.688084170284e0" z3="-9.996861429897e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.709291790019e0" y3="2.798519647612e0" z3="-1.143172260194e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.360509311308e1" y3="3.193410941359e0" z3="-1.295482732496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.122610657062e0" y3="1.336935706893e0" z3="-1.328506778696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.579145187308e0" y3="1.307434407319e0" z3="-1.312145911357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.674637347331e1" y3="7.700127192531e-1" z3="-1.198039609576e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.1748,-.0667;-1.1736,.6487,-.0762;-.9207,2.0448,.0953;.2322,2.9374,.2377;2.5422,-.1543,.2942;1.2248,.6032,.3286;1.3989,2.1073,.2561;2.5505,2.898,.2405;4.9394,-.0626,-.0271;3.7568,.6015,.2281;3.7101,2.1367,.1095;4.8903,3.0317,.101;7.3857,-.1161,-.0543;6.1612,.6217,-.089;6.368,2.041,.2014;7.5108,2.9212,.2826;9.924,-.1512,.2909;8.5636,.6273,.3117;8.6953,2.1272,.2198;9.8556,2.8946,.1923;12.3006,-.0977,-.0238;11.1302,.5777,.2528;11.0372,2.1118,.1158;12.2785,2.8746,.2409;14.7638,-.0632,-.0708;13.531,.5918,-.0791;13.4988,2.0218,.35;14.656,2.9579,.215;17.3928,-.1238,.1688;15.8298,.8191,.2285;15.9162,2.2556,.2542;17.193,2.8216,.1652;19.6926,-.0641,-.0142;18.6045,.6859,.2538;18.4284,2.1452,.109;19.5311,3.0884,.0947;-.007,4.2883,.101;-1.2084,4.9592,.0848;-1.206,6.3282,-.0121;.019,7.0627,-.0622;2.4084,4.2482,-.0222;1.1438,4.9654,-.0069;1.2547,6.3269,-.0158;2.3946,6.989,.2704;4.8512,4.503,.256;3.6355,5.0619,-.0578;3.6253,6.3651,.2014;4.9491,6.9894,.2978;7.3608,4.2812,.1407;6.1574,4.9563,.1042;6.1274,6.3288,-.0146;7.4094,7.0571,-.072;9.8039,4.2452,-.0224;8.5163,4.9479,-.0116;8.6189,6.3362,-.0538;9.7822,6.9506,.3094;12.2501,4.3292,.2118;11.051,4.9901,-.0465;11.026,6.3272,.1916;12.2897,7.0281,.2091;14.7288,4.3726,.226;13.5245,5.0023,.157;13.4829,6.34,-.0129;14.7603,7.0118,-.0204;17.2579,4.2105,-.016;15.8793,5.0326,-.0448;16.06,6.3584,-.0927;17.0831,7.2201,.2539;19.5861,4.5621,.2664;18.3233,5.1431,-.0933;18.5414,6.437,.1852;19.8234,7.1111,.2794;-.0816,8.3764,.2979;-1.2751,9.2114,.1754;-1.2859,10.6881,.1901;-.094,11.4471,.2282;2.5481,8.4257,.0767;1.0497,9.2395,.1589;1.1904,10.7676,.2896;2.4398,11.4214,-.1045;4.8117,8.4239,.1062;3.6972,9.3407,.311;3.6524,10.6681,-.0578;4.9744,11.4485,-.0486;7.4319,8.3933,.3286;6.2661,9.3245,.1515;6.1127,10.8037,.3103;7.3501,11.453,.1798;9.9275,8.4186,.1617;8.5305,9.298,.0943;8.6101,10.7269,.1783;9.7814,11.4254,-.0015;12.2373,8.4579,.1043;11.115,9.3384,.3162;11.0919,10.6944,-.0774;12.3054,11.4118,-.0923;14.8576,8.3467,.284;13.6743,9.1753,.1388;13.5365,10.8421,.2918;14.7784,11.4957,.2482;17.1585,8.656,.2885;15.957,9.27,.1222;15.9974,10.7115,.1396;17.2103,11.4106,-.0239;19.6532,8.5142,.1428;18.4459,9.2562,.169;18.4423,10.6356,-.0312;19.6733,11.3976,-.0317;-.0066,12.8208,-.0442;-1.2895,13.5239,-.0185;-1.3069,14.8764,.2573;-.1147,15.657,.0871;2.4971,12.7807,.2311;1.2456,13.4703,.2744;1.2863,14.882,.1535;2.4767,15.6487,.334;4.871,12.8339,-.0267;3.6971,13.4834,.3008;3.7157,14.8867,.3414;4.9061,15.6162,.2128;7.3976,12.824,-.0274;6.1151,13.5184,-.0176;6.1148,14.8975,.1485;7.3697,15.5547,.3038;9.8376,12.7707,.2772;8.6263,13.4875,.2148;8.5915,14.8847,.3235;9.7958,15.6336,.2857;12.2306,12.8416,-.0249;11.0016,13.4575,.294;11.0118,14.86,.2987;12.2708,15.5868,.265;14.7824,12.8493,-.0931;13.4929,13.5261,-.0169;13.511,14.8943,.1699;14.7522,15.6187,.196;17.2545,12.7906,.2473;16.0191,13.5239,.2255;15.982,14.9333,.3457;17.2188,15.6367,.2875;19.6042,12.7916,-.0308;18.4494,13.4871,.291;18.4455,14.9115,.3237;19.6339,15.6447,.1686;-.1044,17.0835,.2535;-1.285,17.7974,.3367;-1.2467,19.1161,.0316;-.0295,19.7197,-.0145;2.4266,17.062,-.0565;1.1293,17.7091,-.0392;1.2229,19.1136,-.0285;2.4745,19.7804,-.0285;4.8873,17.0414,.3322;3.7017,17.7222,-.0084;3.7059,19.11,-.0309;4.9044,19.7189,-.0228;7.3102,17.0115,.2442;6.1016,17.7381,.3202;6.1383,19.0791,-.02;7.339,19.7489,-.0348;9.8248,17.0678,-.0548;8.5266,17.7094,-.0497;8.5949,19.1083,-.035;9.8354,19.7793,-.0213;12.3513,17.0196,.2437;11.1225,17.7072,-.0435;11.0831,19.103,-.0371;12.3008,19.7358,-.0279;14.7626,17.0412,.3052;13.5561,17.7511,.3046;13.5103,19.085,-.0128;14.732,19.7905,-.0434;17.2143,17.061,-.0504;15.9694,17.7173,.0049;15.9575,19.1413,-.0282;17.2288,19.7917,-.0499;19.6607,17.0614,.1902;18.4641,17.7194,.0097;18.4276,19.0952,-.0035;19.6406,19.6483,-.0281;-.4504,16.3299,-1.8475;6.383,16.8695,-1.8798;13.1087,16.7956,-1.8854;2.2411,14.3492,-1.7605;10.1145,14.3067,-1.805;17.0654,14.1548,-1.7831;.485,9.8802,-1.2356;7.1322,9.6255,-1.2443;14.1711,9.9148,-1.1764;3.6991,7.974,-1.2615;10.8552,8.0515,-1.2317;17.9979,7.2357,-1.264;-1.7639,2.6881,-.9997;5.7093,2.7985,-1.1432;13.6051,3.1934,-1.2955;2.1226,1.3369,-1.3285;9.5791,1.3074,-1.3121;16.7464,.77,-1.198;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="24">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.176382485065e-2" y3="-1.747654992920e-1" z3="-6.672043781701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173645049746e0" y3="6.486908831945e-1" z3="-7.624563892261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.206887845475e-1" y3="2.044807332826e0" z3="9.530669671560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.321586073000e-1" y3="2.937391209878e0" z3="2.376855885952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.542175333118e0" y3="-1.543348787712e-1" z3="2.942017332472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224795671472e0" y3="6.031518066788e-1" z3="3.286013815501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.398888202358e0" y3="2.107264590591e0" z3="2.561305100448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.550542384794e0" y3="2.898030725152e0" z3="2.404661026420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939425398388e0" y3="-6.260768302778e-2" z3="-2.708147148623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.756811234181e0" y3="6.015135880754e-1" z3="2.280916612866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710096028645e0" y3="2.136708275884e0" z3="1.094505682904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890286013792e0" y3="3.031738080242e0" z3="1.010195363449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385673852039e0" y3="-1.161455928746e-1" z3="-5.430696822741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161163613588e0" y3="6.216626581251e-1" z3="-8.899203356843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.368017442412e0" y3="2.040999460176e0" z3="2.014440233290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.510834341009e0" y3="2.921245326289e0" z3="2.826351062573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.923959327175e0" y3="-1.511895969309e-1" z3="2.908765277406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.563590252416e0" y3="6.272705417809e-1" z3="3.116853349641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.695318166686e0" y3="2.127214826159e0" z3="2.197712011248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855550127438e0" y3="2.894585177994e0" z3="1.923415414631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230064846659e1" y3="-9.767368950471e-2" z3="-2.382373119441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113016660288e1" y3="5.777221777861e-1" z3="2.527610787794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103717880421e1" y3="2.111754974286e0" z3="1.157688083015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227846996750e1" y3="2.874630306734e0" z3="2.408802483418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476375221844e1" y3="-6.322130454001e-2" z3="-7.076151252281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353102630495e1" y3="5.918219773933e-1" z3="-7.905839955967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349883051501e1" y3="2.021836759705e0" z3="3.499614573805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465599221674e1" y3="2.957889903486e0" z3="2.149742237157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.739283537592e1" y3="-1.238478419972e-1" z3="1.687702387515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.582976396530e1" y3="8.190771332017e-1" z3="2.285321817866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591624289358e1" y3="2.255620954043e0" z3="2.541827111743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719304626949e1" y3="2.821573435959e0" z3="1.651517191471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969255052620e1" y3="-6.407217797473e-2" z3="-1.421434384659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860449760589e1" y3="6.858686143879e-1" z3="2.537862120624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842838711384e1" y3="2.145160088205e0" z3="1.090413634000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.953107138712e1" y3="3.088374621633e0" z3="9.469441682199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.995465845073e-3" y3="4.288295914566e0" z3="1.010063920606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208401248810e0" y3="4.959205309398e0" z3="8.476974034160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206025101945e0" y3="6.328248667845e0" z3="-1.210971917457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.902137605062e-2" y3="7.062659425029e0" z3="-6.221009285781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.408399199543e0" y3="4.248232454179e0" z3="-2.223498400252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.143820927396e0" y3="4.965394457370e0" z3="-6.913244641591e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254728303870e0" y3="6.326946181964e0" z3="-1.583175700355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.394626347019e0" y3="6.989037563473e0" z3="2.704042550395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.851200537560e0" y3="4.502996347635e0" z3="2.559938581651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.635528283198e0" y3="5.061892674393e0" z3="-5.778482210294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.625290086092e0" y3="6.365146003054e0" z3="2.013771831211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949099831575e0" y3="6.989423982461e0" z3="2.977776435820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360764059846e0" y3="4.281238986087e0" z3="1.406642000753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157427699213e0" y3="4.956253263178e0" z3="1.042083171607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127421354693e0" y3="6.328790479651e0" z3="-1.456346427844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409382842549e0" y3="7.057079830347e0" z3="-7.199389709284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.803857791450e0" y3="4.245167058229e0" z3="-2.244941343782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.516316212608e0" y3="4.947941048221e0" z3="-1.158899355194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618897141350e0" y3="6.336152436219e0" z3="-5.383064633003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.782190513325e0" y3="6.950586541618e0" z3="3.093723302327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225006550119e1" y3="4.329208830161e0" z3="2.117503959649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105097916057e1" y3="4.990085657869e0" z3="-4.653078365573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102596953967e1" y3="6.327248247505e0" z3="1.915922428185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228966295290e1" y3="7.028075143386e0" z3="2.090787405136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472881626623e1" y3="4.372615984509e0" z3="2.260078427708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352451330471e1" y3="5.002303523464e0" z3="1.570442047906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348287639615e1" y3="6.339991740989e0" z3="-1.290243266078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476034643527e1" y3="7.011757973902e0" z3="-2.041631981184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725785211681e1" y3="4.210535604168e0" z3="-1.597090178872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587933595216e1" y3="5.032596993764e0" z3="-4.483113266576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.605995763603e1" y3="6.358401043370e0" z3="-9.267993828604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.708309632154e1" y3="7.220077207898e0" z3="2.539333451723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958613995097e1" y3="4.562110580543e0" z3="2.664138327713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.832325024454e1" y3="5.143144137662e0" z3="-9.331382235255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854139883255e1" y3="6.437032220050e0" z3="1.851576170404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982337167243e1" y3="7.111082353183e0" z3="2.793818589240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.158018370732e-2" y3="8.376422424506e0" z3="2.979362830938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.275098798107e0" y3="9.211367443313e0" z3="1.754184969487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285890105442e0" y3="1.068811368460e1" z3="1.900836706898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.400128748743e-2" y3="1.144713324838e1" z3="2.281658142208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.548052070140e0" y3="8.425724010197e0" z3="7.672960772537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.049731325390e0" y3="9.239527772292e0" z3="1.589232240015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.190437565647e0" y3="1.076757975455e1" z3="2.896401026439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.439784214983e0" y3="1.142142764292e1" z3="-1.045248655203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.811713405394e0" y3="8.423926728786e0" z3="1.062108391695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697231077029e0" y3="9.340739523542e0" z3="3.110219514805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652428142001e0" y3="1.066814772803e1" z3="-5.777656926178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.974377389157e0" y3="1.144850624550e1" z3="-4.856420143421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431882864873e0" y3="8.393333892775e0" z3="3.285783972935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.266128730327e0" y3="9.324451507824e0" z3="1.514969618185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.112714981702e0" y3="1.080365055182e1" z3="3.102500652497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.350148889250e0" y3="1.145301793509e1" z3="1.798034325739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.927488204718e0" y3="8.418579939798e0" z3="1.616535685783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.530528624925e0" y3="9.297984391736e0" z3="9.434904197596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610098768712e0" y3="1.072690990234e1" z3="1.783324650094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.781385530201e0" y3="1.142543389266e1" z3="-1.498958620204e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223726596644e1" y3="8.457870844086e0" z3="1.043394122302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111503617910e1" y3="9.338388737875e0" z3="3.162428497665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109188312157e1" y3="1.069437032298e1" z3="-7.744119239541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230537680541e1" y3="1.141179739296e1" z3="-9.231272826314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485755372483e1" y3="8.346731656897e0" z3="2.840187548635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.367432628504e1" y3="9.175257931680e0" z3="1.387643389795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353651313663e1" y3="1.084214197005e1" z3="2.918255965524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477840802650e1" y3="1.149570994845e1" z3="2.481532767202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715854270119e1" y3="8.656046465862e0" z3="2.884599607895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595701614668e1" y3="9.269965483194e0" z3="1.221649389252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599741617649e1" y3="1.071145629599e1" z3="1.395797084942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721031100394e1" y3="1.141056953404e1" z3="-2.389863965769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965317238397e1" y3="8.514234867554e0" z3="1.428479014687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844594763474e1" y3="9.256237181129e0" z3="1.690477106212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844226786754e1" y3="1.063556967163e1" z3="-3.120776322757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967332158663e1" y3="1.139756544972e1" z3="-3.168896200479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.637546261620e-3" y3="1.282077534039e1" z3="-4.422886407156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.289482987160e0" y3="1.352388810525e1" z3="-1.845998657268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306851776545e0" y3="1.487643012919e1" z3="2.572512638228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.146937765198e-1" y3="1.565695429608e1" z3="8.711740000496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497104296296e0" y3="1.278072299845e1" z3="2.311499982953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245621527513e0" y3="1.347032589398e1" z3="2.744149471372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286256496972e0" y3="1.488197970151e1" z3="1.535081709635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476690976761e0" y3="1.564874068794e1" z3="3.339686163252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.870980417040e0" y3="1.283385055205e1" z3="-2.674828745146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697107938815e0" y3="1.348340966855e1" z3="3.007935879230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715685352159e0" y3="1.488674755228e1" z3="3.413786677575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906085263189e0" y3="1.561617608816e1" z3="2.128017277332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397562727300e0" y3="1.282403062901e1" z3="-2.738038039660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115062469862e0" y3="1.351841690922e1" z3="-1.764010239053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114774437502e0" y3="1.489745038703e1" z3="1.484698361387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369718563170e0" y3="1.555470382883e1" z3="3.037916297764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837585307537e0" y3="1.277070714865e1" z3="2.771998732417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626276216627e0" y3="1.348753543736e1" z3="2.148416812678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591483501379e0" y3="1.488466625085e1" z3="3.235447794924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.795798445520e0" y3="1.563355098357e1" z3="2.856668410383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223061474332e1" y3="1.284158768851e1" z3="-2.489429844795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100156957108e1" y3="1.345746138029e1" z3="2.939638052201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.101184200434e1" y3="1.485995927027e1" z3="2.987236699327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227083702517e1" y3="1.558682767073e1" z3="2.649569526724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478241726982e1" y3="1.284934047448e1" z3="-9.305014087677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349291648678e1" y3="1.352606748480e1" z3="-1.689082921565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351102497303e1" y3="1.489426241107e1" z3="1.698801461555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475222366655e1" y3="1.561867393411e1" z3="1.959663170449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725453634850e1" y3="1.279057893452e1" z3="2.472963274609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601911753397e1" y3="1.352386057217e1" z3="2.254798430752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598201375242e1" y3="1.493332025818e1" z3="3.457280045907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721877296670e1" y3="1.563667532142e1" z3="2.875473992942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960421115365e1" y3="1.279155956780e1" z3="-3.082837416849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844944288056e1" y3="1.348707491449e1" z3="2.909698304967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844547786677e1" y3="1.491150715603e1" z3="3.237068723766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963392587011e1" y3="1.564470101416e1" z3="1.686098482074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.043750644367e-1" y3="1.708347528582e1" z3="2.535335386206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.284987520478e0" y3="1.779744961070e1" z3="3.366755359693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246682731961e0" y3="1.911605905652e1" z3="3.155682540214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.953010396868e-2" y3="1.971974714325e1" z3="-1.448351375206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.426562192702e0" y3="1.706200392267e1" z3="-5.649948585274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.129337791939e0" y3="1.770911418137e1" z3="-3.922037511995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222904982465e0" y3="1.911362761062e1" z3="-2.850110107381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474477861633e0" y3="1.978041232639e1" z3="-2.853867115260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887336527856e0" y3="1.704141126328e1" z3="3.321844601257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701702992791e0" y3="1.772218260096e1" z3="-8.399345434604e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705879820880e0" y3="1.911003049510e1" z3="-3.087090774955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904415345112e0" y3="1.971894655428e1" z3="-2.276965569122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.310195108049e0" y3="1.701153101312e1" z3="2.441841027564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.101552247178e0" y3="1.773807022930e1" z3="3.202083591670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138331765439e0" y3="1.907908026660e1" z3="-2.001340030840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.339000715593e0" y3="1.974890606237e1" z3="-3.483617024793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824768755848e0" y3="1.706776328130e1" z3="-5.479109279899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.526555806792e0" y3="1.770938070983e1" z3="-4.972571984400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594911445149e0" y3="1.910833774039e1" z3="-3.501039846400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835427705027e0" y3="1.977930868648e1" z3="-2.132224687684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235129488750e1" y3="1.701958233943e1" z3="2.437274117093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112252947858e1" y3="1.770715621957e1" z3="-4.348685356395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108306720416e1" y3="1.910299430775e1" z3="-3.707846415571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230082401180e1" y3="1.973575932799e1" z3="-2.789665037730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476260892911e1" y3="1.704124870227e1" z3="3.052416749362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355612397425e1" y3="1.775106111324e1" z3="3.046262562794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351026293831e1" y3="1.908495338551e1" z3="-1.281826395220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473196711542e1" y3="1.979047367257e1" z3="-4.341583957702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721428844762e1" y3="1.706102110349e1" z3="-5.043359340057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596935157055e1" y3="1.771728291145e1" z3="4.913746615107e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595753638135e1" y3="1.914132382924e1" z3="-2.817895978065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722876027030e1" y3="1.979173053557e1" z3="-4.986853565514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966071588396e1" y3="1.706140374783e1" z3="1.902102463242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846405918923e1" y3="1.771936612546e1" z3="9.702015360867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842755301642e1" y3="1.909523195279e1" z3="-3.491559746106e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964064027051e1" y3="1.964825107160e1" z3="-2.809215504971e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.503723789490e-1" y3="1.632993136777e1" z3="-1.847471523423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.382996335519e0" y3="1.686948001992e1" z3="-1.879834442573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.310874170254e1" y3="1.679555796489e1" z3="-1.885396727137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.241058678549e0" y3="1.434924802753e1" z3="-1.760525635040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.011446751648e1" y3="1.430667107946e1" z3="-1.805022630233e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.706535288885e1" y3="1.415483732103e1" z3="-1.783071720364e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.849781937769e-1" y3="9.880164453179e0" z3="-1.235630766751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.132192735964e0" y3="9.625518504824e0" z3="-1.244320937548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417105999181e1" y3="9.914768482444e0" z3="-1.176414399720e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.699134798828e0" y3="7.974003411149e0" z3="-1.261459306933e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.085520854870e1" y3="8.051458950549e0" z3="-1.231694167499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.799793725678e1" y3="7.235665366184e0" z3="-1.264011925893e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.763861959329e0" y3="2.688084170284e0" z3="-9.996861429897e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="5.709291790019e0" y3="2.798519647612e0" z3="-1.143172260194e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.360509311308e1" y3="3.193410941359e0" z3="-1.295482732496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.122610657062e0" y3="1.336935706893e0" z3="-1.328506778696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.579145187308e0" y3="1.307434407319e0" z3="-1.312145911357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.674637347331e1" y3="7.700127192531e-1" z3="-1.198039609576e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.1748,-.0667;-1.1736,.6487,-.0762;-.9207,2.0448,.0953;.2322,2.9374,.2377;2.5422,-.1543,.2942;1.2248,.6032,.3286;1.3989,2.1073,.2561;2.5505,2.898,.2405;4.9394,-.0626,-.0271;3.7568,.6015,.2281;3.7101,2.1367,.1095;4.8903,3.0317,.101;7.3857,-.1161,-.0543;6.1612,.6217,-.089;6.368,2.041,.2014;7.5108,2.9212,.2826;9.924,-.1512,.2909;8.5636,.6273,.3117;8.6953,2.1272,.2198;9.8556,2.8946,.1923;12.3006,-.0977,-.0238;11.1302,.5777,.2528;11.0372,2.1118,.1158;12.2785,2.8746,.2409;14.7638,-.0632,-.0708;13.531,.5918,-.0791;13.4988,2.0218,.35;14.656,2.9579,.215;17.3928,-.1238,.1688;15.8298,.8191,.2285;15.9162,2.2556,.2542;17.193,2.8216,.1652;19.6926,-.0641,-.0142;18.6045,.6859,.2538;18.4284,2.1452,.109;19.5311,3.0884,.0947;-.007,4.2883,.101;-1.2084,4.9592,.0848;-1.206,6.3282,-.0121;.019,7.0627,-.0622;2.4084,4.2482,-.0222;1.1438,4.9654,-.0069;1.2547,6.3269,-.0158;2.3946,6.989,.2704;4.8512,4.503,.256;3.6355,5.0619,-.0578;3.6253,6.3651,.2014;4.9491,6.9894,.2978;7.3608,4.2812,.1407;6.1574,4.9563,.1042;6.1274,6.3288,-.0146;7.4094,7.0571,-.072;9.8039,4.2452,-.0224;8.5163,4.9479,-.0116;8.6189,6.3362,-.0538;9.7822,6.9506,.3094;12.2501,4.3292,.2118;11.051,4.9901,-.0465;11.026,6.3272,.1916;12.2897,7.0281,.2091;14.7288,4.3726,.226;13.5245,5.0023,.157;13.4829,6.34,-.0129;14.7603,7.0118,-.0204;17.2579,4.2105,-.016;15.8793,5.0326,-.0448;16.06,6.3584,-.0927;17.0831,7.2201,.2539;19.5861,4.5621,.2664;18.3233,5.1431,-.0933;18.5414,6.437,.1852;19.8234,7.1111,.2794;-.0816,8.3764,.2979;-1.2751,9.2114,.1754;-1.2859,10.6881,.1901;-.094,11.4471,.2282;2.5481,8.4257,.0767;1.0497,9.2395,.1589;1.1904,10.7676,.2896;2.4398,11.4214,-.1045;4.8117,8.4239,.1062;3.6972,9.3407,.311;3.6524,10.6681,-.0578;4.9744,11.4485,-.0486;7.4319,8.3933,.3286;6.2661,9.3245,.1515;6.1127,10.8037,.3103;7.3501,11.453,.1798;9.9275,8.4186,.1617;8.5305,9.298,.0943;8.6101,10.7269,.1783;9.7814,11.4254,-.0015;12.2373,8.4579,.1043;11.115,9.3384,.3162;11.0919,10.6944,-.0774;12.3054,11.4118,-.0923;14.8576,8.3467,.284;13.6743,9.1753,.1388;13.5365,10.8421,.2918;14.7784,11.4957,.2482;17.1585,8.656,.2885;15.957,9.27,.1222;15.9974,10.7115,.1396;17.2103,11.4106,-.0239;19.6532,8.5142,.1428;18.4459,9.2562,.169;18.4423,10.6356,-.0312;19.6733,11.3976,-.0317;-.0066,12.8208,-.0442;-1.2895,13.5239,-.0185;-1.3069,14.8764,.2573;-.1147,15.657,.0871;2.4971,12.7807,.2311;1.2456,13.4703,.2744;1.2863,14.882,.1535;2.4767,15.6487,.334;4.871,12.8339,-.0267;3.6971,13.4834,.3008;3.7157,14.8867,.3414;4.9061,15.6162,.2128;7.3976,12.824,-.0274;6.1151,13.5184,-.0176;6.1148,14.8975,.1485;7.3697,15.5547,.3038;9.8376,12.7707,.2772;8.6263,13.4875,.2148;8.5915,14.8847,.3235;9.7958,15.6336,.2857;12.2306,12.8416,-.0249;11.0016,13.4575,.294;11.0118,14.86,.2987;12.2708,15.5868,.265;14.7824,12.8493,-.0931;13.4929,13.5261,-.0169;13.511,14.8943,.1699;14.7522,15.6187,.196;17.2545,12.7906,.2473;16.0191,13.5239,.2255;15.982,14.9333,.3457;17.2188,15.6367,.2875;19.6042,12.7916,-.0308;18.4494,13.4871,.291;18.4455,14.9115,.3237;19.6339,15.6447,.1686;-.1044,17.0835,.2535;-1.285,17.7974,.3367;-1.2467,19.1161,.0316;-.0295,19.7197,-.0145;2.4266,17.062,-.0565;1.1293,17.7091,-.0392;1.2229,19.1136,-.0285;2.4745,19.7804,-.0285;4.8873,17.0414,.3322;3.7017,17.7222,-.0084;3.7059,19.11,-.0309;4.9044,19.7189,-.0228;7.3102,17.0115,.2442;6.1016,17.7381,.3202;6.1383,19.0791,-.02;7.339,19.7489,-.0348;9.8248,17.0678,-.0548;8.5266,17.7094,-.0497;8.5949,19.1083,-.035;9.8354,19.7793,-.0213;12.3513,17.0196,.2437;11.1225,17.7072,-.0435;11.0831,19.103,-.0371;12.3008,19.7358,-.0279;14.7626,17.0412,.3052;13.5561,17.7511,.3046;13.5103,19.085,-.0128;14.732,19.7905,-.0434;17.2143,17.061,-.0504;15.9694,17.7173,.0049;15.9575,19.1413,-.0282;17.2288,19.7917,-.0499;19.6607,17.0614,.1902;18.4641,17.7194,.0097;18.4276,19.0952,-.0035;19.6406,19.6483,-.0281;-.4504,16.3299,-1.8475;6.383,16.8695,-1.8798;13.1087,16.7956,-1.8854;2.2411,14.3492,-1.7605;10.1145,14.3067,-1.805;17.0654,14.1548,-1.7831;.485,9.8802,-1.2356;7.1322,9.6255,-1.2443;14.1711,9.9148,-1.1764;3.6991,7.974,-1.2615;10.8552,8.0515,-1.2317;17.9979,7.2357,-1.264;-1.7639,2.6881,-.9997;5.7093,2.7985,-1.1432;13.6051,3.1934,-1.2955;2.1226,1.3369,-1.3285;9.5791,1.3074,-1.3121;16.7464,.77,-1.198;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36103.0649935</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35723.5562625</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8660807</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-86146.0528628</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-32214.2108216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-17.6545128</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35985.4035869</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.8191425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9833054</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.4249675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35732.2707266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3771645</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.9328157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35737.6335519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0762756</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.5909332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35741.0932967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3332877</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.5643939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35743.3839643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3658702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.8711653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35745.8281062</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4064849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.3598789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35746.3393970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4540854</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35752.9195379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35746.8728681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4037451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.1685735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35746.9911528</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4050320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.9053938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35747.8666470</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1597272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.4465997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35749.0943395</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3111003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.0260893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35750.0276406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3318866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.8790626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35750.7108056</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3649743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.0141771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35751.6044328</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3723735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.2425954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.9845572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3384814</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.4262333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35752.3859859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2469143</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8432480</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3283740</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1411079</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.5686959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.5444900</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3431894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.4478700</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.8846237</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2961922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.7643601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.7491888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2384524</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.8917504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.5237513</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2825887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.1955959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.8366450</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2812073</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.6563711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.9538479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3211659</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.5079603</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.2190132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0732226</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.7786596</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.7546983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3000598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.8769804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.9895414</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2896363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.0994731</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.1753147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2403899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9212765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.7533381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2801506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.8233307</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.7960214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3087954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2707088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.2721184</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2758492</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.1917509</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.4100952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0665338</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.2304670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.5543140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3126835</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.1673576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.6890470</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3027523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1637329</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.9015420</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2881930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.1995640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.1502677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3176862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.9163262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.3748725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2942719</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.6534461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.5471594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2661382</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8610210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.7338724</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1116430</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2837876</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.9517983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2579222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2265042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.0177934</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2730854</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1904220</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.1685523</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2564691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6725990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.3627434</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3045152</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.4413296</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.5375632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2936558</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2494677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.6600433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2210207</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.2651165</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.7701046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1755479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.0835355</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.8914414</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2432146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1586324</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.1113041</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2702199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.5473006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.2356272</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2414395</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5729758</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.3499537</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2761909</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.2176336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.4745009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2629736</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.4005901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.5892921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2246882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.0014032</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7012203</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1590286</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8682519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.7975623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2673868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8407423</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9564314</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2582730</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2837302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.0711128</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2520915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1569610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.1645653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2752688</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.1245436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2607123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2817175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2738764</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.3294953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1844369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5190135</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.4073762</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1646640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7631590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.4866192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2441825</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.5776454</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.5940600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2436089</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.8979199</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.7477166</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2298262</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7212281</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.7805772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2653671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6749274</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.8879596</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3191252</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4963479</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.9648641</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1495977</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9203304</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.9829643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1574634</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.0135319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.0705626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2214146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.5864635</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1273379</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2322942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.3433268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.2006077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2113652</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.5479017</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1893505</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2315747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.3163514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.3155528</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3254367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.1602348</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.3534943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1851319</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2632822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.4312495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2643872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5020955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5583680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1902994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3775861</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6239869</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2089752</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.9582640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6585148</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2292851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8738640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.7554213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1974523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8669371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6889063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3125673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.3962836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.7849680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1859879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.8010625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.8192784</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2702724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.7275217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9584795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1891479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.0885795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9802989</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1700307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3792660</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.9793539</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2088232</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7011880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0118641</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1944973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1514946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0383406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3143439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1781900</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1109326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1853502</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8914268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.0966458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1850580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0903103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1232932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2405325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3935347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1464509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1793972</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.9617590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1327896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2308801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8033440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2107394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2415761</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.3953326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2401734</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3011056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3681547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2476889</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1690198</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.0688410</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.1993962</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2023413</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8156867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2153496</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1956225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.3385318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2884409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2436911</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.9799007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.3706301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2224411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.7529043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.2461914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2287834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.5556462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.3985491</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3069108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.6184002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.4239877</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2039630</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4640098</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.4830630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2639696</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3790493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.5049940</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1665427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0839762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.5131063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2085583</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6291481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.5408676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1917103</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9819366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.5537953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2016499</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0029211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.6060134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3055245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3536202</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.6261128</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1989027</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.9591251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.6342885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2812015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.9550358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7073881</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2023838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0044412</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.6986842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1815167</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8455737</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7376664</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2152353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.4660781</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7651638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1805983</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.1764572</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7368455</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2966458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.8174366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7843427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1944954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8559730</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7785891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2593077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2423086</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8433960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2306283</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2779825</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8323948</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1702467</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0462345</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8302386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2245502</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1636306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8414819</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2166068</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6325240</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8815293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3050130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0165052</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8984655</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2121874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0597247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9104844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2351645</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0126942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8810900</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2370535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2770675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.8972187</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1912882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1291604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9605992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2327829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.0142479</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9906153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2281203</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3988260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9764673</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3184153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.8363370</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9502245</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1702444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8857966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9273857</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2509509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.7212597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0014368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2298132</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6904747</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0197725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2228201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9124332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0384670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2150409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2306216</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0205011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2401423</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3581669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0613938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3135284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6160437</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0619561</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1411446</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.3453437</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.9996847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2730528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8877310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0446690</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2211349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4994810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0693212</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2332088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0761432</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1154650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1929963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.5436218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0712915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2491090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9694066</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1285914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158040</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7554057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1010274</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1161459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1949794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0982924</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2664777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.8511901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1056617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2108535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1233013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.0988088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2501238</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.4608871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1648358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1942808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.0360956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1168639</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2671491</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7005030</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1716690</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3165500</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1909399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1354186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0972725</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.9177520</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1354960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2624662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6167546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1556883</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2130540</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4101493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1398925</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2479476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9341806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1888929</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1684883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.4293608</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1228534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2778476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9038925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1812352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3185237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8954234</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1564916</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0999232</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2448109</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1758426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2420499</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7053161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1582361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2201060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2876077</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1534876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2510407</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.3239172</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2097307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1722221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6700502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1481220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2846323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9801096</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1814921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3182523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0562972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1642745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0870786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0612788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1915787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2340657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9176825</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1620756</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2328181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.6980393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1603858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2547296</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0559551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2028940</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1417171</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.6970780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1456439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2845852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2011269</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1744383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158972</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8905636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1671932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0914829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1024836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1957857</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2280941</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1814251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1459843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2375694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.7042617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1553535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2562722</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7910275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.2008577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1411573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7590109</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1598607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2865893</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2513911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1715336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3152568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0858820</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1630640</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0819338</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1077281</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1940559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2260151</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0846150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1386661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2419347</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.5123250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1528885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2487924</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2251765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1842153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1255885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8728397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1575246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2904332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4381771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1584479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3143930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8313800</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1566060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0924676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4059067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1899132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2234189</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1710907</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1231334</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2415961</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2792167</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1431229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2434766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0993037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1753402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1278262</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.8843723</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1556509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2932200</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4817218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1534010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3146715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9981352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1447711</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0886848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4966364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1814421</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2244983</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0683533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1156510</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2414194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9516608</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1362330</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2382400</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1771136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1650088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1299399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.9440715</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1438684</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2946380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4895289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.1440223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158836</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.051368</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.917716489677e0 5.178691919902e0 1.570485153401e0 3.101974444775e0 -2.617082563864e0 1.196228750426e0 -2.996917903089e0 2.768232091579e0 -3.072109951174e0 -2.957882739098e0 -5.658357630070e0 5.386578911581e-1 -1.898176135824e0 2.878125206059e0 1.980873280640e-1 3.851737749155e0 -3.181437400556e-1 -2.363936885391e0 -2.844628184132e0 -3.476249558992e-1 -5.091528454233e-1 9.510921511826e-1 -1.558796161942e0 5.886889834952e-1 4.732469311337e-2 -1.461271968582e0 2.328730862045e-1 -9.021701129839e-1 3.183870071381e0 -2.089728054478e-1 2.013816569682e0 -4.648871922074e-1 1.773980417784e0 2.341792676412e0 -3.833057464219e0 -2.480049397418e0 -9.821264527440e-1 2.247634647069e0 1.016187232923e0 2.537130850226e0 5.594162150315e-1 1.508142914339e0 -4.773604900406e0 3.793889800780e0 -3.314374299516e0 -5.633881222453e-2 -5.207421072250e0 8.165823307411e-1 -3.018785193856e0 2.517909598711e0 3.499894183778e-1 4.155166124141e0 
1.599386029009e-1 -2.590776440279e0 -3.074241684938e0 -5.675171243648e-2 1.025398508650e0 1.877963012736e0 -1.823612321401e0 3.533204930846e-2 2.884997610151e-1 -4.322065637757e-1 4.481979561000e-1 -1.183753248914e0 3.007963234875e0 -2.134099329052e-1 4.166986747159e0 4.977291871638e-1 2.688139074769e0 -2.935725415549e0 -3.085424208757e0 1.164468206310e0 -2.082938189602e0 6.450307755148e-1 8.190788018610e-1 -3.029439370807e-1 3.088275128877e0 2.041541800561e0 -7.090641233940e-1 2.788301384713e0 -3.073455097104e0 1.929564903624e0 -3.174775564929e0 -7.790943556721e-2 -4.287829184913e0 6.747185420993e0 -2.206688388140e0 6.349003618518e0 -1.980340253014e0 -3.487284635667e0 -1.855024522510e0 -3.812111117327e-1 1.129409756983e0 1.860424539670e-1 8.620226082477e-1 1.339663279694e-1 3.139486921044e0 -1.335800617942e0 -1.318346051459e-1 -3.506248450328e0 1.793954607111e0 -6.249995177178e-1 8.976475662784e-1 -7.687350908965e-1 2.301974185053e0 9.602866192044e-1 -2.024289750868e0 -1.687673755574e0 -5.460110625407e-1 
-2.304654001943e0 9.968529591380e-2 -2.406445020137e0 7.106706615785e-1 2.898110785304e-1 2.555595451860e0 3.743323005894e0 3.727198127245e-1 -4.014806612613e-1 -7.477533592328e-1 1.124464603730e0 7.201021555325e-1 2.419914176273e0 5.775786300954e-1 5.795749306597e0 -7.293237230391e-1 -6.119011582248e-1 -2.404968859918e0 2.159393161806e0 3.168835672367e-1 1.626480935562e0 3.011146820367e0 7.260982862194e-1 1.842017274823e0 -5.897386879983e0 -7.946711212353e-1 -1.505151561439e0 -3.537735063756e0 1.385248810816e0 2.233076623188e0 1.497687837024e0 8.035908745722e-1 -1.795899784007e0 1.416753540632e0 1.800413911955e-1 -3.207062792003e-1 -1.675709775628e0 6.804028923836e-2 -2.673205206492e0 1.262926614022e0 3.234174816636e-1 1.892917081912e0 3.214841616528e0 9.479689751344e-1 -1.898943658026e0 9.348572917794e-1 1.686031439802e0 -6.187753676566e-1 1.607295419273e0 4.833193681325e-1 5.330846503548e0 5.812533809455e-2 -6.594495122992e-1 -1.358251839296e0 1.064757127842e-1 8.340931521187e-1 1.582497854362e0 
2.200643876067e0 6.235131794128e-1 1.203749798986e0 -2.315874357777e0 -2.144490784697e-1 -8.589758309530e-1 -2.928381566239e0 1.268714990190e0 1.077660826055e0 9.795010474366e-1 5.027939329772e-1 -9.391497102552e-1 1.002655442249e0 3.727633680326e-1 -1.295148439756e0 -1.185851417521e0 3.604127984252e-1 -3.245750018838e0 -5.658370852354e-1 8.175492771871e-1 9.417687933303e-1 2.949512725761e0 1.078238059409e0 1.172903198561e0 6.004275716987e-1 5.511280453827e-1 -4.373254567507e0 4.496322422834e0 -2.606405990874e-1 7.107881108769e0 -4.878016807162e0 3.616313415427e-1 -5.336530158250e0 2.680951367798e0 7.392501832202e-1 7.415863642247e0 -9.630300755682e-1 -2.734523512899e0 -4.485603079083e-1 -6.499429156709e0 -1.400766450985e0 2.618822638511e0 -6.194534376334e0 2.315901943107e0 -4.843527350509e0 7.051792925947e0 -2.329226666452e0 -3.752746229973e0 -4.258591661918e-1 -4.251645400923e-1 -7.154234705449e-1 2.994542151636e0 -1.287132415089e-1 8.227405512648e-1 5.190694895822e-1 1.174504615459e0 1.311155578855e0 
-1.528128476808e0 2.293164249748e-2 1.786737377125e0 3.964508455026e-1 -3.640752816024e-2 -2.749119909058e0 2.578156505848e0 -9.317423667123e-1 4.151400072678e0 1.162992472905e0 -4.001688660314e0 -5.168260768311e-1 -2.391657903436e0 -2.509149470089e0 -7.401085429239e-1 -1.336806707156e0 2.656640439380e0 2.958227518524e0 2.662046232462e0 -1.752256446317e0 -1.278956825017e0 -2.516878320527e0 4.316725623540e-1 2.439714501530e0 1.025237210874e0 1.004031427386e0 -4.458452211280e0 -2.691328779527e0 7.488239547180e-1 -8.839674947176e-1 2.384673409587e0 -2.277388524947e-1 -2.088895777864e0 -2.259595217628e0 -3.651820923950e0 1.456021512412e0 -2.010433457459e0 1.926210739456e-1 1.552398338012e0 -4.329711773393e-3 4.770991664861e-1 -1.307303739686e0 2.506427714495e0 -3.230636800729e0 3.302640583141e0 -2.842310909730e0 -4.882379343133e-1 -1.777477078508e0 -6.650713845058e-1 4.664820465882e-1 3.057687373783e0 -3.061661768079e0 6.529139147405e-1 3.384664665657e0 1.633245910847e0 4.318988327114e-1 -3.790892154083e-1 
-1.846354339033e0 -4.017615276002e-1 -1.708907181466e0 -6.719372494231e-1 1.706125476298e0 -7.972070345746e-1 1.322806096007e0 1.040561563417e0 -1.411431759937e0 3.405256392138e0 -3.597038677719e-1 -3.152487861869e0 2.626657822630e0 -2.852782573846e0 6.582533708938e-1 -5.284729839978e0 -1.912949839280e0 1.627529613922e0 9.617014758727e-2 -5.094097567411e-1 1.082096632921e0 -1.306292948426e0 1.071196723124e-1 9.028426820894e-1 2.987579264043e-1 1.924438306082e0 -1.195361020352e0 4.668635713256e-1 2.841395560520e-1 5.839108654934e-1 -2.275849301606e0 1.052234109100e0 8.892899222691e-1 -8.392053240960e-2 1.052998848387e0 -1.335071434181e0 5.873302918380e-2 -9.640445539620e-2 2.233548776922e-2 1.640630524249e0 1.613582670543e-1 -2.485992885022e0 -2.037527896987e0 3.023596609587e-2 -1.078326087658e0 8.964540389069e-2 2.075187845828e0 1.322600307225e0 -1.378397851604e0 2.644669443018e-1 1.243357811161e0 1.987898230311e0 -1.531732537702e0 3.044934843817e0 -1.753165343119e0 -1.208628433634e0 -2.008420214299e0 
-6.597982646356e-1 -7.589289598089e-1 -6.530905619941e-1 6.215522596757e-1 -1.931363617614e0 -2.660481406189e0 2.002105160599e0 -4.556927324017e-1 6.290399554589e-2 1.851557341621e-1 -2.080223391746e0 2.572929928755e0 3.320254051159e-1 2.251967507358e-1 8.604910718452e-2 1.021314674081e0 -9.940745090741e-1 -1.180530766276e0 1.968391885521e0 8.484836702777e-2 -9.010225660943e-2 7.202075134281e-2 1.176542202034e0 -1.524638171207e0 6.490915052554e-1 1.116908563194e0 7.851174822730e-1 -4.159602111803e-1 -5.608196931602e-2 1.022932826136e0 5.765056915223e-1 4.128474359468e-1 -1.361352687547e0 1.897444649890e0 -4.169776141560e-1 -2.773286975311e0 7.822473861453e-2 -7.256144945890e-1 -9.926111886058e-1 5.876367391955e-2 -1.323284944200e-1 -4.924446207231e-2 1.097679245410e0 -1.322935665546e-3 1.011556599196e0 6.619654131725e-1 -1.120705589282e0 2.055472340934e0 -1.559927467381e0 3.237914261522e-1 2.953501685708e0 1.491607007294e0 -9.461965505862e-1 9.310679887036e-1 3.122346960551e0 2.236901813207e-1 
-2.117472819005e-1 -2.525572143705e-1 2.006945333489e-1 -4.394446368250e-1 2.121913770805e-1 2.269733812619e0 4.582999984836e-1 -7.526582727932e-1 -2.425963527759e-1 -7.709411594895e-2 1.160523320095e0 5.996110845752e-2 -2.461319187598e-2 -4.807011253893e-3 1.316924755732e0 -2.246445918622e0 2.157659205216e-1 -7.529558162113e-1 -6.032635257727e-1 -3.713150167348e-1 -1.288003064594e0 3.407024480870e-3 5.645838372310e-1 -7.100213979672e-1 -2.295401753224e-1 9.496469623156e-1 -8.213710518411e-1 2.228198783156e0 1.044660286948e0 5.962185680504e-1 2.679083364374e-1 1.060256050278e0 -4.860325220691e-1 -6.907235991333e-1 8.912224614990e-1 -3.610757619601e-1 -2.788119722534e-1 -9.120620161979e-1 1.486307946453e0 1.941902527166e0 -1.843114805051e0 -1.218451825380e0 8.359770872311e-1 -2.934461128636e0 -4.769075654231e-1 -7.089992553584e-2 -1.494887909876e0 5.695277786419e-1 3.102409233668e0 3.110746579084e0 -3.902078101187e-1 1.184573696782e-1 -2.785748450178e0 1.927019082579e0 2.937790414598e0 4.314993805690e-1 
4.711096901732e-1 -5.457047904844e-1 -2.215526297830e0 -1.949304501921e-1 -2.239319321819e-1 5.274370958458e-1 9.455238476805e-1 -6.065385114514e-1 -1.148675388743e0 -1.301324521453e0 -1.707004318561e0 -1.192829337969e0 7.114674145574e-1 -1.392217110790e0 -1.454717519057e0 -5.020436603278e-1 2.033437343193e0 5.330316010325e0 -5.058002589897e-1 1.484860632712e0 -1.447307147821e0 -1.096039969338e0 6.028775255885e-1 -1.676632122460e0 -1.114799552803e0 -9.496539558198e-1 -2.452096504257e-1 8.607261005007e-1 2.279043308623e0 1.732350114798e0 -3.445424917197e-1 -1.021269961646e-1 -2.848229729087e0 1.439235919923e0 2.244048310388e0 -3.110990979231e-1 6.136722118313e-1 -1.212650244900e0 -8.806334640185e-1 -2.798755086785e-1 8.131991127336e-1 2.387797168396e-2 8.656075779415e-1 -2.243366098184e0 -1.074173620919e0 -1.094280716677e0 -1.971893394010e0 -6.986874682528e-1 5.512962736655e-1 -8.250880601695e-1 -1.237434602234e0 -4.870288140391e-1 -4.408725561318e-1 3.428270453593e0 -4.216150097245e-1 8.442413578073e-1 
-9.831591541217e-1 -1.027012030289e0 -2.096014991002e-1 -1.897531951574e0 -5.518451299062e-1 1.394751130821e0 1.015976244645e0 5.083213526680e-1 6.487006297217e-1 1.851114003604e0 -3.941455037402e-1 9.498667911751e-2 -2.985955406022e0 1.592966931959e0 3.740981504375e-1 7.899817720213e-1 5.456221984289e-1 1.695158288712e0 -1.056697940726e0 -2.774828363472e-1 -1.233774374029e0 -5.291609409888e-1 6.916557491367e-1 -8.027139459080e-1 -1.400707904438e0 2.523380655497e-1 -2.212859842764e0 -1.075796136128e0 -3.132253379013e-1 -1.456022600378e0 -1.438751022002e0 -1.843141419257e-1 9.889017678076e-1 9.956571739854e0 -2.937783757198e-1 7.536651029525e-1 -6.823438605698e-1 2.253484695455e0 3.053654197886e-1 2.458968597339e-1 1.068574500139e0 -2.440713370052e-1 1.805458670056e-1 4.250709680538e-1 -9.862000399582e-1 2.803199669881e-1 1.750764681885e0 6.215652502414e-2 1.117863308370e-1 1.233498578550e-1 -2.336294799517e-1 -2.662402615387e-1 5.620973177751e-1 3.466183411085e0 -6.665846157913e-1 1.228910235137e0 
-1.535340700168e0 -2.216632533511e0 1.200755052521e-1 -3.447451305266e0 -1.522696046657e0 5.937777978827e-1 -1.147622518289e-1 2.576536128711e0 -8.356976157421e-1 -2.040566301298e0 2.705248067384e0 -1.219995471214e0 -8.284826512447e-1 -1.744890799019e0 1.788135955057e0 8.264061786760e-1 -4.175984988745e-1 1.248428120747e0 -1.158685045254e0 -1.739279368668e0 1.911600109742e0 1.756127508355e0 -2.513256660874e0 -2.145080857474e0 -2.442118134439e0 -2.336990423822e-1 -8.702280288301e-1 -2.932705707724e0 -9.074809724523e-1 -2.707787798795e0 -7.507587006045e-1 -2.876801219104e0 1.926815325810e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.709426583434e-1 1.390747615084e-2 -4.756645882027e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.956571739854e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.985543123578e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.956571739854e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999983824658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081579671848e-1 5.045728710335e-1 4.384581453163e-1 7.542524867700e-1 4.929951805267e-1 5.096246652328e-1 1.808913592651e-1 4.466876550857e-1 5.151496867980e-2 3.848023626351e-2 5.859811094294e-3 2.549482100555e-2 4.299365719977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972725565156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188460594253e-1 5.026857371700e-1 4.497020441220e-1 7.489921496673e-1 4.567321633502e-1 4.854862650666e-1 1.626406711110e-1 4.855076134961e-1 4.766720220151e-2 3.215011655425e-2 3.974564976238e-3 3.291955896543e-2 4.542141904975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978482968199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.265102051612e-1 5.369222692767e-1 4.220983626930e-1 7.637799825033e-1 4.509531053539e-1 4.763672716319e-1 1.889642422335e-1 3.711477777409e-1 5.529367901250e-2 5.574056573426e-2 3.372246165269e-2 4.518980706654e-2 5.179323813904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011756456395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038351291343e-1 5.002140963028e-1 4.033436338387e-1 8.001580308622e-1 4.750724761466e-1 5.201204211114e-1 1.928376581901e-1 4.488547457933e-1 5.562992209062e-2 3.661943292522e-2 4.458370813835e-3 2.651249437547e-2 4.410004481057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956657524479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.595388109397e-1 5.523973283454e-1 4.558842143934e-1 6.946140539331e-1 4.458597460115e-1 5.085949188942e-1 1.863571240869e-1 4.731622229529e-1 5.094952937141e-2 4.272904392725e-2 1.091383930785e-2 3.034127205223e-2 4.531542026273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947215194677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675064578025e-1 5.772140125910e-1 4.813939388812e-1 6.716584506165e-1 4.999419201876e-1 4.479287851843e-1 1.568622669031e-1 4.589834710497e-1 4.519514087834e-2 3.545323146618e-2 1.814463249966e-2 3.766754886453e-2 4.926533775272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.907966351891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.180792678200e-1 5.862307396035e-1 3.773457775258e-1 6.217068109226e-1 4.346422476559e-1 5.213074250496e-1 2.010453372321e-1 5.260102464164e-1 5.258502142806e-2 4.696153441993e-2 2.500705248683e-2 4.432847639660e-2 5.271641493324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992993822519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.230060373387e-1 5.612691836532e-1 4.176266037674e-1 6.907596653633e-1 4.376836031699e-1 5.475476624153e-1 2.125956983745e-1 5.119971810886e-1 5.253978203736e-2 4.664420320088e-2 8.992983460478e-3 3.107225104104e-2 5.125896760891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997432528153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804976653182e-1 5.159454425288e-1 4.595881581470e-1 7.516147610181e-1 4.389069648790e-1 4.861193535920e-1 1.894847814187e-1 5.145349884184e-1 4.524525015675e-2 3.077343251166e-2 4.555046129076e-3 3.223348758357e-2 4.793319645176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985955947545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940372230119e-1 5.200504409938e-1 4.742342638281e-1 7.426563495092e-1 4.524163419164e-1 4.449834921344e-1 1.776061098370e-1 5.102035119486e-1 4.415836660688e-2 2.919704892298e-2 7.697715964863e-3 3.852638796305e-2 5.018869490764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959693875304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.340101724315e-1 5.126853454311e-1 4.407769146912e-1 7.034824497827e-1 4.744223709154e-1 4.821357121720e-1 1.493720161255e-1 4.886452000900e-1 4.747096298395e-2 3.337011941824e-2 9.360724852445e-3 3.463990207818e-2 4.932198433211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953500746324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852535309568e-1 5.563307953995e-1 4.043695481567e-1 6.861152331657e-1 4.433764971125e-1 5.137393626835e-1 2.067235460922e-1 3.943943702156e-1 6.084621534855e-2 4.994115116388e-2 5.172028237210e-2 5.207330267192e-2 4.861691098487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000400466925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902374048194e-1 5.117002842303e-1 4.397169861382e-1 7.445133386826e-1 4.696493564792e-1 5.114343919118e-1 1.933544891505e-1 4.763718778443e-1 4.892619551631e-2 3.682384039572e-2 4.883290536782e-3 2.676108556802e-2 4.602792565138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981259947556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886318563203e-1 5.173082161127e-1 4.589900182781e-1 7.213949232666e-1 4.493592748008e-1 4.785089147470e-1 1.844600134901e-1 5.114560376719e-1 4.633502596048e-2 3.298504107812e-2 5.129882304483e-3 3.822279750045e-2 4.847794602451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935898549325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059784186149e-1 5.604509805034e-1 4.322794338697e-1 6.990402789111e-1 5.031433711604e-1 4.648700166670e-1 1.749118423345e-1 3.774706141405e-1 5.051688087457e-2 4.913169519170e-2 3.462690819347e-2 3.650673462468e-2 4.697137423861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010223047825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843801036741e-1 5.122171253686e-1 4.106728279720e-1 7.864182779102e-1 4.675102036618e-1 5.194301660710e-1 1.979228421218e-1 4.619068901051e-1 5.337372244582e-2 3.474728597448e-2 5.966825222378e-3 3.078153939708e-2 4.489523790109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952542071225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547302234833e-1 5.570194321568e-1 4.579114922462e-1 6.982604278167e-1 4.527773002386e-1 5.027213755757e-1 1.831077917888e-1 4.643467741401e-1 5.114834656748e-2 4.275493765127e-2 1.158405856298e-2 3.046089528923e-2 4.571901570780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941650208055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888470452336e-1 5.684650405596e-1 5.011862032759e-1 6.732960597303e-1 4.967135725802e-1 4.444599257421e-1 1.420086947039e-1 4.472057122653e-1 4.556312118933e-2 3.276093860914e-2 1.672539161116e-2 3.791588682748e-2 4.650261572714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934300328274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.380383799192e-1 5.684681127782e-1 3.902629700642e-1 6.504749692187e-1 4.341986193655e-1 5.133703783609e-1 1.958146902494e-1 5.308495238471e-1 5.060715478967e-2 4.540348767219e-2 2.110198602807e-2 4.380271177273e-2 5.190734420837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980515837319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.240855264104e-1 5.636488159115e-1 4.018746755865e-1 6.692822508338e-1 4.418215901703e-1 5.646835247357e-1 2.091080025755e-1 5.115261066654e-1 5.259412755593e-2 4.918190330111e-2 8.201569774979e-3 3.520463356393e-2 4.930311023434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992976411059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697383164829e-1 5.230833634615e-1 4.401857241228e-1 7.325110299794e-1 4.387183686627e-1 5.086329622031e-1 1.971255999193e-1 5.174118903091e-1 4.665860122889e-2 3.311328354465e-2 4.501086735296e-3 3.348103743067e-2 4.781514697862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992318822920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809808257944e-1 5.294222791839e-1 4.844389984065e-1 7.343205819712e-1 4.461745862247e-1 4.488043152670e-1 1.794423303186e-1 5.150174162038e-1 4.461756818574e-2 3.328142955887e-2 7.880950949741e-3 3.872743286005e-2 4.921010799522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984650745679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.285767031291e-1 5.055981534726e-1 4.571373779250e-1 7.618339073488e-1 4.626972322897e-1 4.570478318284e-1 1.548146460330e-1 4.848182715924e-1 4.602550193602e-2 3.235702363253e-2 1.030364487722e-2 3.572178310864e-2 4.771866850564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944705102927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765829490604e-1 5.452035569756e-1 4.268332694318e-1 7.158065301788e-1 4.418007842900e-1 5.068949674990e-1 1.593800904673e-1 4.847496732638e-1 4.971333712932e-2 3.117674626427e-2 1.486161738937e-2 4.371229052115e-2 4.798929045583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989015268270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710511972337e-1 5.258636352435e-1 4.193591747587e-1 6.960528260865e-1 4.546060289672e-1 5.327878066298e-1 2.011189286372e-1 5.103140817832e-1 4.875668898922e-2 3.839793765242e-2 5.822737704374e-3 3.674880276246e-2 4.813542182202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998872407434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922781699243e-1 5.113996749453e-1 5.005553801846e-1 7.524459411429e-1 4.360292183951e-1 4.361162416246e-1 1.904953160977e-1 5.170440824940e-1 4.309098971988e-2 2.637931295460e-2 6.047539082214e-3 3.745461796168e-2 4.953592290737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946785447829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830942392699e-1 5.770913544800e-1 4.793511453209e-1 6.530196887973e-1 5.416556689660e-1 4.650542447283e-1 1.406948419870e-1 4.238078237721e-1 4.896819231492e-2 4.340787848757e-2 1.767816522136e-2 2.830028306361e-2 4.466192141952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912954576463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.185625471363e-1 5.846946497359e-1 3.892535565083e-1 6.226928816803e-1 4.140406447138e-1 5.464254146604e-1 2.035016153011e-1 5.095600137954e-1 5.158529047014e-2 3.942762880207e-2 2.668503134242e-2 5.545262984715e-2 5.107267246930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.902947120002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816163888755e-1 5.691525115382e-1 4.358539786206e-1 6.647108226454e-1 4.639050002659e-1 4.834790446844e-1 1.902777339114e-1 4.001253788718e-1 5.333028716159e-2 5.371987660902e-2 2.832905764642e-2 3.313913146111e-2 4.530790771042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944813868562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671494791137e-1 5.792214769930e-1 4.598781439485e-1 6.842952912745e-1 5.075945042672e-1 4.941159156885e-1 1.753913669035e-1 3.567687937982e-1 5.130003052493e-2 4.384161310647e-2 3.728903446609e-2 4.325906996663e-2 4.470914851100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998880416774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893637575006e-1 5.148495206447e-1 4.459368120300e-1 7.670556227133e-1 4.280259610290e-1 4.698507139958e-1 1.959262176804e-1 5.173492555681e-1 4.709803232989e-2 3.227702694974e-2 7.392151222562e-3 3.223323880735e-2 5.152210630297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993837293171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656804983173e-1 5.244118373330e-1 4.475494987964e-1 7.182672543812e-1 4.134729172591e-1 5.032573707880e-1 2.040025062031e-1 5.305216871932e-1 4.818795098094e-2 3.739080339565e-2 4.354662196008e-3 4.516009259018e-2 5.158021373647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008174252598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134489978905e-1 5.004266293726e-1 4.689696297217e-1 7.656608902937e-1 4.731544439762e-1 4.655914019679e-1 1.755800741839e-1 4.841283392400e-1 4.458829516209e-2 2.959866525032e-2 5.998325637223e-3 3.125439179896e-2 4.977416810326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006215802450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632023978564e-1 5.298148468809e-1 4.613421160991e-1 7.480644645323e-1 4.887771251388e-1 4.754526512899e-1 1.918965514413e-1 4.730900019299e-1 4.748821524843e-2 3.462952007602e-2 6.778480233151e-3 3.578909903783e-2 4.989033268570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982444616212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.217002126090e-1 5.006606306479e-1 4.262902384548e-1 7.521976697808e-1 4.613095094650e-1 4.866047190434e-1 1.845909714797e-1 4.855952667524e-1 4.664177243474e-2 3.467907519523e-2 5.496835127719e-3 3.115669598470e-2 4.552101923706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019190791179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.291569894584e-1 5.325425030838e-1 4.118688733245e-1 7.428903737016e-1 4.849980187364e-1 5.072640905814e-1 1.938908797312e-1 3.440777371459e-1 6.133204320027e-2 5.599348336244e-2 4.963301921579e-2 5.250520774023e-2 5.303757189741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009432708634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.362243010307e-1 5.325489275797e-1 4.309617242931e-1 7.039983436028e-1 4.124210562274e-1 5.241807424028e-1 2.333449424723e-1 5.506829612890e-1 4.876600053989e-2 4.168980043035e-2 3.916406165537e-3 4.031551657655e-2 5.038198602339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008977334588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.516111240103e-1 5.274439916462e-1 4.487623363137e-1 7.096489452650e-1 4.052119426579e-1 5.218032279844e-1 2.200371536939e-1 5.438315643631e-1 4.904459232349e-2 3.578499202079e-2 3.740730018330e-3 4.126330413478e-2 5.079343015674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983868651273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.514447725854e-1 5.327095947728e-1 3.990911616483e-1 7.086438619434e-1 4.446168580805e-1 5.450580298732e-1 2.112269521672e-1 5.141914377736e-1 5.091902589517e-2 4.112195060454e-2 5.254429117016e-3 3.292119902762e-2 4.666937778372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002311380818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741814194205e-1 5.213158682717e-1 4.804912929308e-1 7.449058083362e-1 4.371518730863e-1 4.893611825749e-1 1.967389063484e-1 4.951212489910e-1 4.696175019536e-2 3.154763124373e-2 6.661215281898e-3 3.323009016529e-2 4.464309397201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007726575237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.076222255822e-1 5.043643516418e-1 4.633825396323e-1 7.810424473241e-1 4.591792444782e-1 4.817438894483e-1 1.774818608417e-1 4.751778722296e-1 4.682136847536e-2 3.176083846893e-2 5.459279840959e-3 3.059376225383e-2 4.309689501995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975975832478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.487984886802e-1 5.308473778304e-1 4.003568884644e-1 7.290292549780e-1 4.181286180400e-1 5.418306639912e-1 2.026176229336e-1 5.303822953662e-1 4.817105389747e-2 3.782457749682e-2 1.844515710736e-3 3.735957837198e-2 4.878489671676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007307462542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.509478323149e-1 5.306195646556e-1 4.340338218352e-1 7.072360983336e-1 4.468600629174e-1 5.280069785732e-1 2.197795327084e-1 5.161166637673e-1 4.881664591501e-2 3.835538561196e-2 5.369385518612e-3 3.502946132020e-2 4.613602907060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009566440544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.277561060403e-1 5.548957689893e-1 4.640915452798e-1 7.433143932611e-1 4.395960012210e-1 4.657607833001e-1 2.012284971737e-1 5.370021357302e-1 4.675726293087e-2 2.890134652612e-2 8.303943031121e-3 3.954332536542e-2 5.241533169531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993929463364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.605918112328e-1 5.368985099340e-1 4.522976861559e-1 7.486012730197e-1 4.532175922167e-1 4.537675327578e-1 1.881710958184e-1 5.244982992475e-1 4.340682552662e-2 2.577095942883e-2 7.366889681079e-3 4.161233555843e-2 5.772865278628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039250237322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.437010031727e-1 5.370377765664e-1 4.889522870989e-1 7.253575653163e-1 4.723445812649e-1 4.957663673313e-1 2.132408660627e-1 4.886618108290e-1 5.253852818837e-2 3.260002663379e-2 8.395829794084e-3 3.512342525008e-2 4.553016981390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927406702641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.198633417717e-1 5.676699484403e-1 4.178374236229e-1 6.264490830232e-1 3.741348212215e-1 5.528398823423e-1 2.210564213582e-1 5.505638793331e-1 5.195202881162e-2 4.549044874926e-2 1.188781550415e-2 3.769323401438e-2 4.996837444851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022871693771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633502100909e-1 5.402421722043e-1 4.767359388145e-1 7.961042331796e-1 4.659002211623e-1 4.461437699103e-1 1.753162789461e-1 4.887414588166e-1 4.445152956923e-2 2.689352202779e-2 9.586653802343e-3 3.681977409309e-2 5.258593115421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009868715847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.387568189469e-1 5.325069836718e-1 4.246855310171e-1 6.978799822234e-1 4.106423245925e-1 5.314992591305e-1 2.365848012502e-1 5.528466299334e-1 4.770109748094e-2 4.203493550424e-2 5.037834058920e-3 3.973761155765e-2 4.995490647913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990819684477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.544549418557e-1 5.271419550560e-1 4.283698792559e-1 7.090292776179e-1 3.958367906941e-1 5.338294761447e-1 2.185064756928e-1 5.437572912108e-1 4.897881417831e-2 3.660026958583e-2 3.968475191783e-3 4.008078067913e-2 5.026525731452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992797240938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703940119324e-1 5.234433979901e-1 4.508194778597e-1 7.267644333012e-1 4.503089836807e-1 5.047760934963e-1 1.991129386876e-1 4.967668290384e-1 4.962424665341e-2 3.758080289306e-2 5.881518864988e-3 3.390426698252e-2 4.342023955779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012283196483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925684801859e-1 5.072798261050e-1 4.921530173011e-1 7.571114839575e-1 4.471229373024e-1 4.668519494357e-1 2.040165371819e-1 4.863259796619e-1 4.373879143341e-2 2.998632896106e-2 7.128244838148e-3 3.373546625334e-2 4.426415386612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014172845876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985749902734e-1 5.039846556000e-1 4.654180059821e-1 8.014855597700e-1 4.402216988564e-1 4.851199308063e-1 1.801513921802e-1 4.840270909935e-1 4.616244400124e-2 3.063466847316e-2 3.897018384550e-3 3.038767954670e-2 4.410771100830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967699083066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594053567052e-1 5.269687494824e-1 4.129852790987e-1 7.362020291426e-1 4.233463762732e-1 5.244769827226e-1 1.910915789793e-1 5.228216182445e-1 4.649435431187e-2 3.579406446702e-2 2.461978548535e-3 3.822208662877e-2 4.742862846093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009210396447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.489591772797e-1 5.333637597730e-1 4.422802342595e-1 6.987500939396e-1 4.542695248558e-1 5.186829289179e-1 2.223133184336e-1 5.142858316176e-1 4.805087310017e-2 3.676514686221e-2 6.985563274770e-3 3.780050174220e-2 4.670344239090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003693289057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.283571129420e-1 5.613285849686e-1 4.746992523358e-1 7.542897800876e-1 4.588317175511e-1 4.359875492591e-1 1.966206337052e-1 5.186821085830e-1 4.448574901340e-2 2.945351799955e-2 1.124855408278e-2 3.732313474221e-2 5.238559378638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977034887900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805447837840e-1 5.341943039693e-1 4.329054217539e-1 7.182189910726e-1 4.517082492675e-1 4.933112406680e-1 1.783745835093e-1 5.126666086178e-1 4.541914637359e-2 3.557229696817e-2 7.400804539440e-3 3.714441325640e-2 4.957404412017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014123441464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.411494235743e-1 5.368641421677e-1 4.716756156912e-1 7.371657331789e-1 4.552887003029e-1 4.990708983027e-1 2.055615049403e-1 4.985155208701e-1 4.947667679236e-2 3.185258002078e-2 6.692511153126e-3 3.569784287255e-2 4.511229159682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946699897883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.413704212667e-1 5.541457749915e-1 4.203914019314e-1 6.503180374038e-1 3.977371317386e-1 5.473488534919e-1 2.067591467614e-1 5.379188660707e-1 5.016615938297e-2 4.424518803691e-2 9.384292132987e-3 3.828727691013e-2 4.862734776434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008936483047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780493473893e-1 5.255387881835e-1 4.429934873084e-1 7.733023641377e-1 4.461684374699e-1 4.831638521703e-1 1.818310316060e-1 5.082623994615e-1 4.679936269633e-2 3.068850370267e-2 6.370916528205e-3 3.736497152077e-2 4.840302087246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988505456320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.081993237200e-1 5.704184306789e-1 4.220968038003e-1 6.697287960428e-1 4.289401380964e-1 5.218196533517e-1 2.221604196507e-1 5.546758111307e-1 4.897411100254e-2 3.863360119001e-2 8.938535368908e-3 4.080869575065e-2 5.311113653613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969999941844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.425531850576e-1 5.432464039744e-1 4.105697104111e-1 6.760536238836e-1 3.941880322324e-1 5.562854410632e-1 2.167387708003e-1 5.433205333917e-1 5.030060057315e-2 4.491156605773e-2 6.519689025714e-3 3.566551834157e-2 4.964686703119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006495535134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.435932759027e-1 5.332489123950e-1 4.615429572610e-1 7.396625771057e-1 4.334613610129e-1 5.118372528581e-1 2.050911940323e-1 5.076433272592e-1 4.983727143453e-2 3.618598368638e-2 4.904033244203e-3 3.466488457223e-2 4.482250436959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973070311099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892866912361e-1 5.154765793575e-1 4.682235751611e-1 7.427011857108e-1 4.022694598944e-1 4.865729341952e-1 1.875617005465e-1 5.156182044365e-1 4.618039347614e-2 3.021071417020e-2 5.569635754674e-3 3.546254944588e-2 4.793668771395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984215032305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.400765876104e-1 4.921813202159e-1 4.257332073721e-1 7.877373870840e-1 5.128671135573e-1 5.074390837173e-1 1.462850391732e-1 4.135917895729e-1 4.959375375946e-2 3.593911268482e-2 3.712037184805e-3 2.682250029675e-2 4.223610007601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003150947607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885480184258e-1 5.087898524755e-1 4.632461769949e-1 7.512348587308e-1 4.620145593875e-1 4.975291168700e-1 1.938316629032e-1 4.725580784853e-1 5.363717135641e-2 3.368362362332e-2 5.365693856237e-3 2.939278363256e-2 4.331935086525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005155355098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.480089618553e-1 5.363678953343e-1 4.241267195965e-1 6.787602820333e-1 4.429655462843e-1 5.495513041642e-1 2.283922608758e-1 5.114005253246e-1 5.130244766834e-2 4.231443969984e-2 7.543831962815e-3 3.551989468845e-2 4.890124561052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924949120411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.249363101607e-1 6.068309592362e-1 4.314075058216e-1 6.354758363007e-1 4.798269264630e-1 5.243184895542e-1 1.958748302309e-1 4.062421825133e-1 5.211119438401e-2 4.272423779350e-2 3.328224911700e-2 4.236143679654e-2 4.955696203950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976163057120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743258646400e-1 5.302685990608e-1 4.519819629802e-1 7.749788822560e-1 4.489056798973e-1 4.450397910740e-1 1.676184460895e-1 5.080173375556e-1 4.315534702029e-2 2.406256243723e-2 7.899711413663e-3 4.112969430778e-2 5.877917838802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053965974592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.575563565939e-1 5.338484581881e-1 4.379583500967e-1 7.175476212594e-1 5.020326586421e-1 5.355152732297e-1 2.185234046266e-1 4.619702197017e-1 5.265168869166e-2 4.064660404333e-2 1.085770398043e-2 3.437552089633e-2 5.048211464188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.886398530661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.082144919117e-1 6.094431677050e-1 4.291040857219e-1 6.003247782510e-1 3.705726037835e-1 4.883962313228e-1 2.245534070369e-1 5.123215651251e-1 6.279962136851e-2 5.748402739421e-2 3.380789037943e-2 4.034034558526e-2 4.903631507521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021072064454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633465669932e-1 5.326783124196e-1 4.536836888528e-1 7.693751200392e-1 4.524120431791e-1 4.970023476190e-1 1.977297844752e-1 4.789086462513e-1 4.968574702372e-2 3.475907619988e-2 7.584251454456e-3 3.369727775795e-2 5.020920218837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008701709903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.444914984768e-1 5.529260758860e-1 4.491648563568e-1 7.405967391981e-1 4.851664639214e-1 5.183642173994e-1 1.909662428277e-1 4.501257704259e-1 5.555793241329e-2 3.955706032981e-2 9.977012546997e-3 2.675574616699e-2 4.505209395431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966077219463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035940595241e-1 5.140920282901e-1 4.197781406375e-1 7.321763987227e-1 4.325022928059e-1 5.011012786194e-1 1.746227287873e-1 5.146128182764e-1 4.541544747744e-2 3.289788642938e-2 6.174744491981e-3 3.842986088871e-2 5.067953451216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993237427253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784833679222e-1 5.215147850974e-1 4.387386335562e-1 7.390458760581e-1 4.429325398199e-1 4.948074545387e-1 1.904461486973e-1 5.160566933043e-1 4.678189822850e-2 3.314405434712e-2 5.742755530910e-3 3.674187903827e-2 4.880134111403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957339346011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599185621886e-1 5.495619264968e-1 4.387365243805e-1 6.777709718695e-1 4.224703729955e-1 5.307224126344e-1 1.894103263218e-1 5.051935132053e-1 5.066899979029e-2 4.306327963745e-2 8.250265227781e-3 3.416497891889e-2 4.740721234422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.899915547988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.185288259694e-1 5.500498340684e-1 4.736296232115e-1 6.116847231124e-1 4.788416451862e-1 4.833614821090e-1 1.594052154960e-1 4.230727127466e-1 5.452147667375e-2 3.761483898470e-2 2.471641884142e-2 3.701512315612e-2 4.747362843236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.915483895242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619395265414e-1 5.796334810937e-1 4.140895511938e-1 6.309633097716e-1 4.876339964330e-1 4.773624453431e-1 1.988169301588e-1 4.305471290812e-1 5.148292165012e-2 4.827002979380e-2 4.252263498832e-2 4.139679733751e-2 5.082514185570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928214574412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689504597120e-1 5.829028719176e-1 4.802338798510e-1 6.434955109337e-1 4.775225729052e-1 4.233736355783e-1 1.651751699929e-1 4.918694042309e-1 4.529546880300e-2 3.444516880889e-2 2.120130363683e-2 4.251350801572e-2 5.123562002569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022117131685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718488746048e-1 5.246868244651e-1 4.989876776701e-1 7.420284174285e-1 4.870579699670e-1 4.644152021894e-1 2.113295763879e-1 4.574168111789e-1 4.648724964587e-2 3.349946318763e-2 1.039375932412e-2 3.101527290158e-2 4.295003273427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901344346425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965580845478e-1 5.619636130068e-1 4.498982718015e-1 6.077479512648e-1 4.896403820692e-1 5.041773327101e-1 1.675205673357e-1 4.174253863932e-1 5.676856953058e-2 3.991265595504e-2 2.535221438410e-2 3.663362202090e-2 4.774569540554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018347258729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.364470483115e-1 5.658869449196e-1 4.614141662719e-1 7.602936329391e-1 5.460448378766e-1 5.038409273964e-1 1.730182304664e-1 3.920306671692e-1 5.455946418812e-2 4.592517091095e-2 1.364559168881e-2 2.080671237899e-2 4.443386421150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998121086819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.121661406360e-1 5.001902525854e-1 4.873563459827e-1 7.410361865855e-1 4.645882297173e-1 4.749011370558e-1 1.959207479971e-1 4.651982195310e-1 4.437018781195e-2 3.285051914245e-2 6.616084783372e-3 3.112793859907e-2 4.179909639177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994647445325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833337424885e-1 5.174568399633e-1 4.579977668760e-1 7.250043008201e-1 4.754110897324e-1 4.976103216515e-1 2.022723605562e-1 4.724613239607e-1 4.814541013313e-2 3.400232645242e-2 6.831628327328e-3 3.090630308336e-2 4.321403127982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000952830550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.352808850863e-1 5.799506895697e-1 4.626596060852e-1 7.188239111975e-1 5.404430991281e-1 5.016269411749e-1 1.769412819551e-1 3.968939994802e-1 5.539047256340e-2 4.848010112666e-2 1.641238792199e-2 2.314024198068e-2 4.490921327983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901890087100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887049242051e-1 5.673437179214e-1 4.390649661188e-1 6.233046522163e-1 4.784270066103e-1 4.888206862268e-1 1.885071794684e-1 4.095555993811e-1 5.399089357415e-2 4.140413024636e-2 3.700850882362e-2 3.900624250832e-2 4.675157979955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010490103238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.317781604176e-1 5.567836548011e-1 4.798948554979e-1 7.500496857354e-1 4.715500699707e-1 4.344989406016e-1 1.983175408203e-1 5.135336802144e-1 4.523333921928e-2 2.873723408774e-2 1.047699787860e-2 3.675386506687e-2 5.288207892627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953626979635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741148671101e-1 5.352793254244e-1 4.215096900899e-1 6.729931532351e-1 4.186142092490e-1 5.395028829930e-1 1.933623523573e-1 5.152313916062e-1 4.991852958345e-2 4.142323822896e-2 7.674886060950e-3 3.675438257860e-2 4.724807111759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.889749614274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837989016214e-1 5.686281503620e-1 4.251966803650e-1 6.245951221311e-1 4.564896927989e-1 5.049151502553e-1 1.815746602786e-1 4.318415182322e-1 5.557332390676e-2 3.958641396077e-2 3.218987806815e-2 3.905381245769e-2 4.630630983648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916000879275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087464247156e-1 5.496459911585e-1 4.461209248722e-1 6.360141987341e-1 4.795971859490e-1 5.141743664913e-1 1.519665510676e-1 4.367929295744e-1 5.332592731629e-2 3.814860541548e-2 1.676403095948e-2 3.498489855040e-2 4.971884447037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010940311201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790063541815e-1 5.201407478754e-1 4.275073072883e-1 7.693753071921e-1 4.459041469915e-1 4.904400636345e-1 1.923401706496e-1 5.174295302466e-1 4.650735750956e-2 3.025065542142e-2 4.910528799393e-3 3.704974930431e-2 5.007839210713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983543378551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563355303135e-1 5.319040699591e-1 4.746915846620e-1 7.178587233104e-1 4.454648435467e-1 4.951740421654e-1 2.016448867244e-1 4.937850039417e-1 4.761551817908e-2 3.446326737399e-2 5.974099112409e-3 3.485703299614e-2 4.377477626640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919111700265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946476890282e-1 5.547239159731e-1 4.566711927296e-1 6.317052081258e-1 4.558772250203e-1 5.092945222674e-1 1.597641409036e-1 4.611183800656e-1 5.324067403890e-2 3.683323169871e-2 1.680353544413e-2 3.841916833921e-2 5.001281663015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989375448755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.450179957472e-1 5.761696298749e-1 4.654353742291e-1 7.134832336115e-1 5.389696639659e-1 4.956242616000e-1 1.690319853317e-1 4.010045077634e-1 5.354183582126e-2 4.740773554604e-2 1.585168029429e-2 2.313876373737e-2 4.469878123296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006332844228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009751889240e-1 5.055149509882e-1 4.985880251924e-1 7.560928743854e-1 4.566471052908e-1 4.571523174623e-1 1.953459656011e-1 4.793734306105e-1 4.300242890766e-2 2.921402312141e-2 6.974307771828e-3 3.292825894959e-2 4.452396702300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997591436830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745370078115e-1 5.211818158981e-1 4.548569975242e-1 7.235617005623e-1 4.442596846200e-1 4.986402869514e-1 2.043175489653e-1 5.064032536328e-1 4.726073404675e-2 3.707914642674e-2 6.093319808701e-3 3.352964412565e-2 4.587029645640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993293930193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.579854061128e-1 5.482761554453e-1 4.415448947479e-1 7.239595811265e-1 4.940146218951e-1 5.236062314922e-1 1.799414513689e-1 4.439995430989e-1 5.684003328121e-2 4.123511391127e-2 8.818322774416e-3 2.756889270718e-2 4.550368223183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931186208872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905299297445e-1 5.586011065226e-1 4.385354235278e-1 6.616184052542e-1 4.586044264251e-1 4.266650116439e-1 1.940790955713e-1 4.622513842496e-1 5.068828149866e-2 4.465214956398e-2 4.473666731702e-2 4.623596453518e-2 5.398836301843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936581135576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.514398026083e-1 5.895626443561e-1 5.166446597355e-1 6.696465453490e-1 4.589028400655e-1 3.522074581315e-1 1.793951633052e-1 5.195728802868e-1 4.427185958668e-2 3.268130967769e-2 2.372169515996e-2 4.493399832879e-2 5.360027898548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971027831303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.476774571875e-1 5.523553346246e-1 4.555507117285e-1 6.842982680562e-1 4.255171651264e-1 5.208562061386e-1 1.974147090824e-1 5.060101855034e-1 5.223889311831e-2 4.203277029252e-2 8.615642622965e-3 3.313458001123e-2 4.532590781059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975938217198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.554417005948e-1 5.434355052508e-1 4.400909269508e-1 7.087841570363e-1 4.251213398500e-1 4.827896324110e-1 1.953874911553e-1 5.422903988916e-1 4.613578544116e-2 3.315465166969e-2 7.818388302583e-3 4.143640040017e-2 5.405183924405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993221997121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772813328900e-1 5.224328656286e-1 4.105565504144e-1 7.143105500267e-1 4.359277340985e-1 5.240885835440e-1 2.068810812856e-1 5.180332253458e-1 4.848112290214e-2 3.586826591473e-2 7.931635147310e-3 3.951095616702e-2 5.191809375643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976733828670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024624748767e-1 5.149820038096e-1 4.354781803754e-1 7.417353471897e-1 4.322861036096e-1 4.927022446287e-1 1.761779522904e-1 5.107597848254e-1 4.730177804187e-2 3.534259469016e-2 4.548939828452e-3 3.596421478124e-2 4.699220972264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010286386501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734130222784e-1 5.214638579909e-1 4.689190839235e-1 7.556298747950e-1 4.581179417819e-1 4.916940941141e-1 1.890547357195e-1 4.895143913064e-1 4.750260491919e-2 3.169071046028e-2 5.784094446431e-3 3.208942444278e-2 4.541255032249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988130835272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.664247132247e-1 5.251273428272e-1 4.198628851210e-1 7.209354659933e-1 4.154053944776e-1 5.213722581206e-1 2.009765252590e-1 5.403173378838e-1 4.913036145994e-2 3.701311119284e-2 4.731768561870e-3 3.785899485072e-2 4.897467629932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991762455669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770893987155e-1 5.199332674235e-1 4.406013643834e-1 7.321643811679e-1 4.261299309187e-1 5.179690166208e-1 1.980345384473e-1 5.082674455696e-1 4.795609854888e-2 3.694713560348e-2 5.425634724610e-3 3.438826950014e-2 4.685597404547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980344176629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938706477138e-1 5.139938473857e-1 4.339205909264e-1 7.599679688173e-1 4.577568055398e-1 5.110084751119e-1 1.668545626089e-1 4.824415432500e-1 4.840245127395e-2 3.368964266680e-2 3.055476828230e-3 3.103370592570e-2 4.434845858006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989657590812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621562615653e-1 5.270861354522e-1 4.264939829003e-1 7.314168005745e-1 4.427423294654e-1 5.263324868315e-1 1.926813481925e-1 5.127174058744e-1 4.841058017679e-2 3.627989408706e-2 3.378271968592e-3 3.246785721199e-2 4.749423651194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014750575396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846775706479e-1 5.188753141890e-1 5.110162975066e-1 7.522390703860e-1 4.702349833409e-1 4.529743703047e-1 1.921700448204e-1 4.746057470941e-1 4.574731323983e-2 2.876000180904e-2 8.598477740350e-3 3.073627577820e-2 4.411510853890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970520665980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806453019371e-1 5.219911032630e-1 4.530314314253e-1 7.191960787258e-1 4.307114288219e-1 5.081447102643e-1 1.898852017082e-1 5.030500896245e-1 4.706685525667e-2 3.359978247443e-2 4.297419801650e-3 3.364732559524e-2 4.525393708221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021208946145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588411964042e-1 5.319167413483e-1 4.473006634090e-1 7.519851158727e-1 4.618337610202e-1 5.186137427243e-1 1.874810207838e-1 4.907786555571e-1 5.025572582508e-2 3.762507184044e-2 6.649483409551e-3 3.129538570712e-2 4.663238224319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.899370182138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633812046030e-1 5.690937184293e-1 4.263746958746e-1 6.333585344734e-1 4.568398279736e-1 5.105899438082e-1 1.840574626873e-1 4.689109422070e-1 4.729811476319e-2 3.813684124396e-2 2.739880232185e-2 2.997948952606e-2 4.395060422693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963470292150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617374345465e-1 5.382393788417e-1 4.363559402072e-1 6.762336392141e-1 4.093945971798e-1 5.237238860408e-1 2.040413379660e-1 5.304854743583e-1 4.883282945368e-2 4.222642218033e-2 9.687303647294e-3 3.560350295301e-2 4.690854556083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985836066956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673869286557e-1 5.463742781017e-1 4.502997141548e-1 7.163045237176e-1 4.555362398840e-1 5.011007434588e-1 1.717080381199e-1 5.004847317642e-1 4.705241885084e-2 3.573674318165e-2 1.072970966562e-2 3.562787542600e-2 4.749412197548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934486080121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814459887940e-1 5.532677034138e-1 4.402571112135e-1 6.733061838204e-1 4.518665359264e-1 5.081851228501e-1 1.698748618622e-1 4.746217547277e-1 4.922323496656e-2 3.575374065417e-2 2.044707620625e-2 3.125386195354e-2 4.498290373266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996157937948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891287888934e-1 5.328195591700e-1 4.856248901413e-1 7.362650945799e-1 4.783220888473e-1 4.737394987975e-1 1.601734231996e-1 4.712588482230e-1 4.775652782131e-2 3.493893151890e-2 1.148853319486e-2 2.967381736179e-2 4.496793619925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981210174258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478378854356e-1 5.352766467703e-1 4.323075703494e-1 7.029400046372e-1 4.311284179781e-1 5.213967112590e-1 2.141953980684e-1 5.266807647821e-1 4.737486737594e-2 3.480995900255e-2 5.473738171630e-3 3.345631208384e-2 4.833189834375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994226336066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.500005111879e-1 5.351948168815e-1 4.335153722549e-1 7.086555000974e-1 4.373983860451e-1 5.206699506718e-1 2.127860884347e-1 5.216739107637e-1 4.786691018263e-2 3.485005143835e-2 8.745012025147e-3 3.531015465622e-2 4.755967142643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977547688853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864414299499e-1 5.201036063498e-1 4.212925976644e-1 7.279529023805e-1 4.331742590547e-1 5.215923593410e-1 1.866647057902e-1 5.091550433487e-1 4.775238404645e-2 3.405132748136e-2 7.495928091970e-3 3.426854780121e-2 4.760259755255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979860875282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782893529326e-1 5.226204423149e-1 4.174542384855e-1 7.148927306339e-1 4.321498517067e-1 5.246519161534e-1 2.001367511437e-1 5.220950805520e-1 4.737517928562e-2 3.412921966632e-2 6.104263312957e-3 3.257274927639e-2 4.738909981818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000499020918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653884551056e-1 5.264735679249e-1 4.701478659470e-1 7.564543110675e-1 4.470558136993e-1 4.907012945415e-1 1.870799497435e-1 4.966493429012e-1 4.777592562757e-2 2.980131247803e-2 6.030537113521e-3 3.107074877286e-2 4.586989599548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978713897003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861179075938e-1 5.169807444056e-1 4.387995832996e-1 7.556070184106e-1 4.282945020362e-1 5.122121050332e-1 1.764368257140e-1 5.041237138798e-1 4.778706653669e-2 3.117052272605e-2 2.739962626090e-3 3.231189061622e-2 4.613205412512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976840344866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722588860661e-1 5.261174113984e-1 4.267307481355e-1 6.992382901267e-1 4.250150294615e-1 5.323808804305e-1 2.000289976278e-1 5.225012508843e-1 4.919018781250e-2 3.595913522850e-2 6.122197601111e-3 3.397738574891e-2 4.731994434445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982476765457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954347698731e-1 5.148052255210e-1 4.449034846279e-1 7.416149073178e-1 4.281096927187e-1 4.909313355869e-1 1.772076048407e-1 5.234728710027e-1 4.526616810228e-2 3.128996876609e-2 6.342424902730e-3 3.448762757837e-2 4.861068461827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999016968052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.361796501019e-1 5.430396487384e-1 4.293265626448e-1 6.926380605497e-1 4.167989560397e-1 5.378740795338e-1 2.256754365931e-1 5.378008797522e-1 4.963826911632e-2 3.822804037001e-2 8.890174847531e-3 3.455847302002e-2 4.836873674438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963787605707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771330020918e-1 5.297282583894e-1 4.174984847800e-1 6.848656484833e-1 4.177360964767e-1 5.307063048760e-1 2.016081755824e-1 5.290245414699e-1 4.721564566806e-2 3.544767361632e-2 9.093984693555e-3 3.595291768415e-2 4.777687189579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994856816512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703660520320e-1 5.253448597967e-1 4.243527226532e-1 7.232102474452e-1 4.223616996628e-1 5.268734141117e-1 1.997608449269e-1 5.292748127238e-1 4.918013992749e-2 3.193632774941e-2 6.407510441835e-3 3.671099498951e-2 4.907719005140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968621632022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891415038170e-1 5.321806243252e-1 4.542849079152e-1 7.037921657580e-1 4.604000614682e-1 4.938698156654e-1 1.721930679364e-1 4.913222204920e-1 4.764916071128e-2 3.453589088502e-2 1.172722984923e-2 3.225062218840e-2 4.527436101036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981753823294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890545215420e-1 5.160893029045e-1 4.534185645058e-1 7.392956265576e-1 4.427715718392e-1 4.861900496441e-1 1.857975539743e-1 5.058452215824e-1 4.543756922470e-2 3.245421776774e-2 6.142809506681e-3 3.262912942020e-2 4.662768482459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973644875566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.148420187351e-1 5.672671429203e-1 4.276237998227e-1 6.636121946466e-1 4.225792169793e-1 5.304005252120e-1 2.201390121335e-1 5.409450330989e-1 4.842351784257e-2 3.789500041252e-2 1.328855967335e-2 3.736381978995e-2 4.926503429941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957917350202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601568649748e-1 5.484484256415e-1 4.161840358923e-1 7.063206566021e-1 4.217467750768e-1 5.246422422861e-1 1.883749287330e-1 5.137330727166e-1 4.866815799399e-2 3.383140816519e-2 1.525674230115e-2 3.444047114371e-2 4.611356867529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993788116377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.094153830770e-1 5.092209635390e-1 4.341874291434e-1 7.490362638159e-1 4.451315854434e-1 5.020512957455e-1 1.775665646586e-1 5.007443324885e-1 4.665381652625e-2 3.245037516495e-2 8.911779760923e-3 3.177159229621e-2 4.664673471692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029355829612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792200202510e-1 5.236833460667e-1 5.306194994553e-1 7.476863549807e-1 4.830525123999e-1 4.452498081308e-1 1.907262979096e-1 4.676003876984e-1 4.602542746625e-2 2.951813655999e-2 9.987242490097e-3 3.163296839256e-2 4.435382781107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982412610799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843252234668e-1 5.165326092666e-1 4.478963647173e-1 7.541695067365e-1 4.234677625656e-1 5.090236181760e-1 1.811802716381e-1 5.041209463288e-1 4.793955120171e-2 3.264730991368e-2 2.847502895102e-3 3.314022430105e-2 4.512171959200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978725462298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798100293953e-1 5.211490899417e-1 4.330805409563e-1 7.115325998052e-1 4.275307759716e-1 5.272894293418e-1 1.914069425103e-1 5.154623793841e-1 4.938074457732e-2 3.696042405399e-2 5.519802825079e-3 3.357175824146e-2 4.603094529390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981028266492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907130944826e-1 5.178073584375e-1 4.427003377160e-1 7.212400438008e-1 4.398041099339e-1 5.037808982590e-1 1.927907696278e-1 5.087248388809e-1 4.670687641078e-2 3.240483858139e-2 6.037918181691e-3 3.214044658454e-2 4.617673559511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976087917290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.501902403039e-1 5.480305466221e-1 4.270249255795e-1 6.947237035422e-1 4.196811173094e-1 5.291692709316e-1 2.022038567577e-1 5.248879743045e-1 4.835033463048e-2 3.897021317131e-2 1.143054536018e-2 3.357013485640e-2 4.785505392071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938967256065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.544437923346e-1 5.575845368545e-1 4.142826081821e-1 6.650338201453e-1 4.340863425951e-1 5.257370448367e-1 1.961499089413e-1 5.112186426614e-1 4.733728966708e-2 3.476857054390e-2 1.534858894575e-2 3.648454051329e-2 4.649156984375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994113110292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696229664844e-1 5.341338324455e-1 4.362401742539e-1 7.343376727344e-1 4.386369248783e-1 5.103131468843e-1 1.791614348638e-1 5.166584632895e-1 4.801178954208e-2 3.265964532712e-2 9.632874028879e-3 3.613742055175e-2 4.856676500837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967528880782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894552421857e-1 5.274100428299e-1 4.529926677304e-1 7.040721489668e-1 4.403701607398e-1 4.942424620129e-1 1.801305423525e-1 5.087837205524e-1 4.690602403808e-2 3.255206163652e-2 1.090665826062e-2 3.307313263018e-2 4.663401684582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994443833395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551281319630e-1 5.301097561363e-1 4.284431043962e-1 7.226856360079e-1 4.484260686183e-1 5.207982262488e-1 2.098062663032e-1 5.131277496685e-1 4.718152822197e-2 3.417108828790e-2 5.640885068770e-3 3.117314751982e-2 4.775224495410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983956490240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.490257719887e-1 5.413718733481e-1 4.260138587819e-1 6.945570087783e-1 4.383104176789e-1 5.212494883520e-1 2.090103115580e-1 5.257260220306e-1 4.743026558846e-2 3.459541632537e-2 1.000017859810e-2 3.765768410652e-2 4.900819310483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988834355357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836805942638e-1 5.224650696518e-1 4.264858335716e-1 7.379473800689e-1 4.328600353088e-1 5.152526753037e-1 1.832751908530e-1 5.167901695013e-1 4.719243739853e-2 3.190382185537e-2 7.474759166678e-3 3.487957821304e-2 4.862681020091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975113004296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691892724721e-1 5.277794474065e-1 4.082162700092e-1 7.055639259649e-1 4.455058807244e-1 5.316143134319e-1 2.019424076183e-1 5.157942328670e-1 4.656246187948e-2 3.477085087305e-2 5.215035371897e-3 3.417546054594e-2 4.878344513127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968784699892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.204441224874e-1 5.807986293041e-1 4.330851365905e-1 6.703160712829e-1 4.272300318810e-1 5.173886021639e-1 2.009991763741e-1 5.309446571989e-1 4.672256067180e-2 3.707135816408e-2 1.841403878565e-2 3.543924995645e-2 4.993106503106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999942260135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.349593892441e-1 5.409090428456e-1 4.402613515439e-1 7.193489050975e-1 4.336777038959e-1 5.254875389444e-1 2.148937815871e-1 5.141412980066e-1 5.089485797177e-2 3.658683310846e-2 8.136300564063e-3 3.448060704694e-2 4.616465027806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012438066888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.180526072942e-1 5.447270644136e-1 4.605734192895e-1 6.643887479648e-1 3.772841902088e-1 5.306269566719e-1 2.547171921387e-1 5.804232914923e-1 5.058267316619e-2 3.365535840826e-2 6.105150964024e-3 4.102298715091e-2 5.027842772434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990151843138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415230145622e-1 5.346949229017e-1 4.235516304855e-1 7.195561093993e-1 3.989451091554e-1 5.305257506408e-1 2.105878665678e-1 5.557521332800e-1 4.803982417918e-2 3.532597743860e-2 2.023482014445e-3 3.838692406943e-2 5.123909844368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991333138073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124666187793e-1 5.077669714019e-1 5.106189479223e-1 7.433823125722e-1 4.407814592433e-1 4.473935727645e-1 1.735069335697e-1 4.987047754563e-1 4.387436517645e-2 2.700606968566e-2 6.508117319904e-3 3.266646897831e-2 4.665652520336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985850466992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964611659082e-1 5.131720689935e-1 4.562337318792e-1 7.245174108289e-1 4.250019054709e-1 4.995640868609e-1 1.865698232361e-1 5.141344625868e-1 4.844930282815e-2 3.349903270642e-2 7.277048695229e-3 3.449634896002e-2 4.647407803772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977765294957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683080958111e-1 5.240150846213e-1 4.248466711399e-1 7.429859837215e-1 4.169906208957e-1 5.232052291397e-1 1.797869439241e-1 5.280608851601e-1 4.879559618039e-2 3.451110184782e-2 1.767438397467e-3 3.668672310529e-2 4.780492101295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017618883384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606525437121e-1 5.234251282968e-1 4.768578783578e-1 7.316852570680e-1 4.255464336591e-1 4.968053624458e-1 2.183841099958e-1 5.192252666261e-1 4.804524921223e-2 2.928850945480e-2 6.376126171620e-3 3.516266185201e-2 4.616435653167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997783154209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655608503548e-1 5.322835392899e-1 4.589335177639e-1 7.252853266324e-1 4.480045157230e-1 4.959250549394e-1 1.956463515882e-1 5.058643815549e-1 4.615844395049e-2 3.327178901513e-2 9.233883710587e-3 3.400429619783e-2 4.761120348836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977505976587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715291795313e-1 5.250333564760e-1 4.428492037689e-1 7.106513183077e-1 4.347775759691e-1 5.123856335818e-1 1.992950384750e-1 5.140822793898e-1 4.728191814399e-2 3.381821304333e-2 6.090261630976e-3 3.189757346415e-2 4.781442480489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988538319853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415496277097e-1 5.348265747276e-1 4.167315892248e-1 7.154625251634e-1 4.017487763392e-1 5.413805007683e-1 2.099412334504e-1 5.524532427674e-1 4.942043270665e-2 3.497497894744e-2 1.542907457417e-3 3.930274593175e-2 4.920318465934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980898978666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663484887807e-1 5.235194694804e-1 4.352362397020e-1 7.503268376323e-1 4.184200571679e-1 4.877460686497e-1 1.886053485635e-1 5.455791243341e-1 4.373305132628e-2 3.010634627321e-2 2.024406466138e-3 3.764548852967e-2 5.160805176000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942830426142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.405700391246e-1 5.668530439971e-1 4.303482903349e-1 6.709942646726e-1 4.291181358133e-1 5.130621004195e-1 1.959889887470e-1 5.156710680091e-1 4.699096725792e-2 3.295381058674e-2 1.789898358614e-2 3.533025148170e-2 4.705048211171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971946148657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.153052585479e-1 5.747911993197e-1 4.449030724304e-1 6.842638503995e-1 4.135415001178e-1 5.202640174228e-1 2.068093318485e-1 5.282847680145e-1 4.927652850971e-2 3.583028310812e-2 1.617142975070e-2 3.534933172722e-2 4.715557746061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003666354194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.512371950219e-1 5.326023332524e-1 4.536885222811e-1 6.879857549760e-1 4.088746902037e-1 5.192798504933e-1 2.283107367628e-1 5.455894445875e-1 4.902712584144e-2 3.371698713655e-2 8.070265296436e-3 3.751615486895e-2 4.776729347160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986779940868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589591778151e-1 5.272407778789e-1 4.274495216829e-1 7.417815589083e-1 4.146190486444e-1 5.175672781945e-1 1.907414923578e-1 5.399113686551e-1 4.648038345963e-2 3.401851980289e-2 1.892967897460e-3 3.611544191535e-2 5.000240365540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985250293430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144690288033e-1 5.038470483445e-1 5.056302739481e-1 7.631862218908e-1 4.367971876585e-1 4.435738183173e-1 1.630074685488e-1 5.002404240519e-1 4.290774356005e-2 2.551866087288e-2 5.458158502542e-3 3.301802022843e-2 4.759623870309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993894997814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938340616462e-1 5.136602876477e-1 4.645956407666e-1 7.341461783802e-1 4.356834865218e-1 4.967393888965e-1 1.854217481680e-1 5.043034754658e-1 4.803459388352e-2 3.164662442539e-2 5.827748890434e-3 3.283741800416e-2 4.716434511798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983336584270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700302366339e-1 5.240225168077e-1 4.375323309333e-1 7.392995732917e-1 4.191817691800e-1 5.196999804835e-1 1.802372352975e-1 5.255810590248e-1 4.919591946448e-2 3.425095592638e-2 1.617655646248e-3 3.597634102567e-2 4.671101055456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018344162291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665113345723e-1 5.196685891797e-1 4.784398756744e-1 7.361491955780e-1 4.275731748506e-1 4.945026462423e-1 2.140831767273e-1 5.172883130633e-1 4.790724815809e-2 2.935932481777e-2 6.013680611323e-3 3.453013615877e-2 4.631746665751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935456986324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.205286757587e-1 5.814726711620e-1 4.236994281479e-1 6.606007853982e-1 4.247996091073e-1 5.240274538638e-1 1.971618991636e-1 5.180937092114e-1 4.744555538206e-2 3.551999426332e-2 1.979707640102e-2 3.526758918850e-2 4.704253927576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991373930261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960171615714e-1 5.132144748044e-1 4.633260144487e-1 7.295562293332e-1 4.305462584253e-1 4.987207534350e-1 1.844535262512e-1 5.084175115654e-1 4.799616872445e-2 3.256156803242e-2 6.405657184132e-3 3.311530258523e-2 4.704330390048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983599716195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606479061195e-1 5.276449626130e-1 4.235074891019e-1 7.303509601902e-1 4.125323033527e-1 5.315453649185e-1 1.912929197615e-1 5.359403472425e-1 4.923118155863e-2 3.423859782756e-2 1.559069063657e-3 3.713543435327e-2 4.797318009152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985229697295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.570826675527e-1 5.283487669680e-1 4.242478424457e-1 7.386070740982e-1 4.149408138670e-1 5.130465462568e-1 1.962673894270e-1 5.453284130386e-1 4.575342217306e-2 3.269106826895e-2 1.966190123627e-3 3.647900728491e-2 5.047049579088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995295742577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737126079310e-1 5.261674410787e-1 4.554096784132e-1 7.274406413830e-1 4.430791994802e-1 5.012327219786e-1 1.922908694684e-1 5.072479329932e-1 4.708446544108e-2 3.408638122019e-2 7.374687673214e-3 3.337193456220e-2 4.679718095390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982241342059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.214350172933e-1 5.652209096679e-1 4.402864543604e-1 6.893780223081e-1 4.210755672367e-1 5.255260953046e-1 2.129171349208e-1 5.242302699913e-1 4.952711981703e-2 3.609218474201e-2 1.438601854851e-2 3.500692937208e-2 4.715961849612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999803642412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.523838432165e-1 5.327150131228e-1 4.514888516444e-1 6.880192153394e-1 4.172139623046e-1 5.234351052230e-1 2.238262856626e-1 5.354804651226e-1 4.933179285215e-2 3.473904457328e-2 7.322289898503e-3 3.706875940698e-2 4.677901404486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987363030656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629236028281e-1 5.239369356447e-1 4.265968848938e-1 7.626843685651e-1 4.197384909222e-1 5.073743804928e-1 1.875450300929e-1 5.321994466769e-1 4.655784100965e-2 3.135827236930e-2 2.333100720008e-3 3.520459674250e-2 4.891007969766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996593824846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815439058734e-1 5.198278678528e-1 4.855710074369e-1 7.515335687021e-1 4.444341940482e-1 4.683912931961e-1 1.798822831392e-1 5.067905512343e-1 4.471090168743e-2 2.732525324404e-2 5.369107131840e-3 3.347095677207e-2 4.774293452788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985589765605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757968722805e-1 5.234754711355e-1 4.474549146553e-1 7.204448057645e-1 4.343507413950e-1 5.043342924493e-1 1.913932345480e-1 5.230275794661e-1 4.680560471810e-2 3.175604039224e-2 4.960133323063e-3 3.340771632745e-2 4.838235915022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983905406616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719426870231e-1 5.228517266066e-1 4.454799043084e-1 7.486416371274e-1 4.212707320985e-1 5.061357245275e-1 1.778065953100e-1 5.239925040481e-1 4.679287570706e-2 3.197105869004e-2 2.097829974104e-3 3.793814300003e-2 4.698398819554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017959599315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616989073324e-1 5.215821003080e-1 4.456997623744e-1 7.430940702131e-1 4.333639892611e-1 5.078314652320e-1 2.122713467815e-1 5.207524925668e-1 4.808392509307e-2 3.411185501762e-2 4.566529019090e-3 3.619625917318e-2 4.870689694304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993248024413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656157958311e-1 5.271694301833e-1 4.180705197545e-1 7.094650904874e-1 4.224175633196e-1 5.317819049057e-1 2.137602627562e-1 5.337063570341e-1 4.641316203638e-2 3.481241989776e-2 5.820572907026e-3 3.425485729426e-2 4.996008800533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973529852649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.551708155428e-1 5.311271415324e-1 4.238200221373e-1 7.182932428524e-1 3.987124407768e-1 5.301955683751e-1 1.984224965722e-1 5.478632482294e-1 4.863415042043e-2 3.361984230728e-2 2.905834661943e-3 3.575802131929e-2 4.900702792171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996230491567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306839162992e-1 5.397815919045e-1 4.115504707436e-1 7.082869871205e-1 4.025267356451e-1 5.498418632245e-1 2.175255414429e-1 5.565601960546e-1 5.051675602646e-2 3.592752137744e-2 1.577105763180e-3 4.106481591680e-2 5.038699004785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969375778611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611342265865e-1 5.251104875618e-1 4.428182315889e-1 7.366992514428e-1 4.098035581392e-1 4.596907196971e-1 1.987656955736e-1 5.661742194474e-1 4.145313541710e-2 2.681742947030e-2 2.315031804176e-3 4.281078955458e-2 5.578300232726e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.236753379841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.958033251359e0 -1.554474006004e-2 1.655166560434e0 1.246193928237e0 1.725941983802e0 -1.295899796397e-1 -6.855410784018e-2 -1.452222087435e-1 8.046662316155e-4 3.024633698090e-3 4.149766374359e-3 1.854041416822e-3 4.955845717076e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.229389383559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.030833615274e0 -6.308255238410e-2 1.664754715256e0 1.354283414042e0 1.600952105099e0 -1.435751843337e-1 -8.300439056273e-2 -1.379598083803e-1 4.366065316723e-4 1.581950856480e-3 1.565182326831e-3 1.961650316150e-3 6.420795178456e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.258534823764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.023648006407e0 -5.682537206386e-2 1.616901317515e0 1.403103733487e0 1.617699473618e0 -1.347591009315e-1 -8.438491150808e-2 -1.332069773171e-1 4.979955876129e-4 1.704873004029e-3 1.706676997527e-3 1.873069519753e-3 5.760394478819e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.183380390670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.965245490032e0 -1.353221305344e-2 1.589478352036e0 1.374795091221e0 1.580588515352e0 -1.222485372939e-1 -7.942196904983e-2 -1.197943032606e-1 6.949493602843e-4 2.514201334552e-3 1.415904001348e-3 2.923313036658e-3 7.215969536890e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.258743631639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.002520875577e0 -4.034569765830e-2 1.585407026714e0 1.459273809662e0 1.591055803389e0 -1.294554908567e-1 -8.807198934243e-2 -1.281479466167e-1 5.701343808867e-4 2.186109059292e-3 9.805476595176e-4 2.236629991932e-3 5.338196804396e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.253370599313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.997160781858e0 -3.635624047167e-2 1.560910198654e0 1.453229653311e0 1.623915752217e0 -1.281929124538e-1 -8.907771254614e-2 -1.349539849384e-1 6.190729536382e-4 2.453125893091e-3 6.831240887804e-4 2.344722417441e-3 6.350183299080e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.186870665423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.642351708796e0 1.730170141378e-1 1.452147909623e0 1.323215616601e0 1.721992005321e0 -3.623277263398e-2 -4.863533721267e-2 -7.663367412551e-2 4.710283075618e-3 1.146314896772e-2 7.354387279076e-3 8.413956460753e-3 3.706419133098e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.181955743749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.646802884434e0 1.705440190440e-1 1.762162922522e0 1.416247501175e0 1.330837950080e0 -8.854929430166e-2 -7.752859766222e-2 -1.604198238569e-2 4.422262208325e-3 9.789384724732e-3 6.330359355296e-3 1.266254878631e-2 4.275785768217e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.165404179753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.583887950668e0 2.041675732357e-1 1.431735892403e0 1.310427174676e0 1.706347715946e0 -8.551399395034e-3 -4.023945180988e-2 -6.202095192854e-2 5.560989414971e-3 1.235630750597e-2 8.471508647060e-3 8.645793209427e-3 4.615077180578e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.186951263071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.669902393355e0 1.593981177483e-1 1.679508058505e0 1.622021023679e0 1.237298611839e0 -8.121208125895e-2 -1.301723411748e-1 -7.252480598401e-3 4.486820798158e-3 1.106303444860e-2 4.406778849992e-3 1.316169879411e-2 4.341628084872e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.188757990933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.670765370366e0 1.597174295117e-1 1.648576617120e0 1.533525445884e0 1.353627896342e0 -8.057264269804e-2 -1.082404995374e-1 -2.634477550484e-2 4.563858170287e-3 1.075757416227e-2 5.321535947091e-3 1.265119166257e-2 4.408989507861e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.210408268164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.683506760666e0 1.506226740379e-1 1.732669724783e0 1.216346457982e0 1.551991454986e0 -7.341905199242e-2 -3.933137027316e-2 -4.562009307531e-2 3.732624125171e-3 7.372044399678e-3 9.125588439488e-3 9.211204459121e-3 4.200249626048e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982765440235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235055934502e0 3.843646029311e-1 1.574112346963e0 1.234647633927e0 1.239977489137e0 4.367185389542e-2 4.997912311164e-2 1.633753094849e-1 7.490191082217e-3 9.755478460441e-3 1.877831117866e-2 1.295028228569e-2 8.606883275925e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.107151891929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.447344645642e0 2.744911730872e-1 1.668610155231e0 1.224416551425e0 1.428138976257e0 -3.048920903674e-2 9.114085529937e-3 4.107086059116e-2 4.751807216715e-3 8.973232830057e-3 1.302411959786e-2 1.165664061771e-2 6.048852939641e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.221235676981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.751358649749e0 1.128372714151e-1 1.594845523859e0 1.510504963571e0 1.505050928158e0 -8.882979821314e-2 -1.208931480833e-1 -7.434894725578e-2 3.087269143672e-3 8.359186681746e-3 4.531653621427e-3 1.113928832834e-2 3.592836005571e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.234858617050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.794519772952e0 8.824567831758e-2 1.639144135569e0 1.500101523414e0 1.490443736803e0 -1.005396912747e-1 -1.160000503167e-1 -8.747580047131e-2 3.108948320845e-3 8.828150374181e-3 4.243661468898e-3 7.723923883654e-3 2.514628009360e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.215745000219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.780550766041e0 9.878166814244e-2 1.550610467449e0 1.564972310223e0 1.485149238046e0 -8.579189754211e-2 -1.301863779455e-1 -7.665868503988e-2 3.529519812805e-3 9.487110084954e-3 3.284637742550e-3 8.960427532053e-3 3.055815673127e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.194775803031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.645878576585e0 1.693423397115e-1 1.677560830295e0 1.250785797667e0 1.540677309681e0 -6.238949874886e-2 -4.057043870834e-2 -2.260248085639e-2 4.378671996523e-3 8.083777479826e-3 9.316769922097e-3 9.571622862468e-3 4.742525143453e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.179126398592e-2" y3="-1.133312668937e-1" z3="-4.750190683130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151181629245e0" y3="6.445221268902e-1" z3="-6.220632108565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.655099791588e-1" y3="2.080212955363e0" z3="5.004900704479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.055579595192e-1" y3="2.867457103880e0" z3="2.555795850006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509983603609e0" y3="-1.134566433579e-1" z3="3.058973721044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297518162600e0" y3="5.940023216806e-1" z3="3.087379052167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365132326695e0" y3="2.096711882772e0" z3="2.581086916962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.574061012094e0" y3="2.866650219383e0" z3="2.612231088242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939952683171e0" y3="-5.241788101811e-2" z3="-2.508111307092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731519262502e0" y3="6.393087193413e-1" z3="2.363885860352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740186695893e0" y3="2.147618412502e0" z3="1.375523951877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929628361148e0" y3="2.963695472979e0" z3="6.286395109237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395335278959e0" y3="-8.113729990133e-2" z3="-4.252565101179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184110994025e0" y3="6.450143530139e-1" z3="-7.160751601075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.303396802574e0" y3="2.095029382599e0" z3="1.584001738813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.521127599328e0" y3="2.858719143069e0" z3="3.056848426919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881354307700e0" y3="-1.147121443199e-1" z3="3.041628438653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638626774140e0" y3="6.259155563945e-1" z3="2.913215156636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659511852464e0" y3="2.125145136582e0" z3="2.406119445894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880571950738e0" y3="2.857659708166e0" z3="2.034453837663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228933595765e1" y3="-8.904542626612e-2" z3="-1.780349832067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110211729903e1" y3="6.123413812973e-1" z3="2.608657263481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109377383119e1" y3="2.126258164826e0" z3="1.537385275299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224949258549e1" y3="2.824674357537e0" z3="2.625311521745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475667986490e1" y3="-4.077375413485e-2" z3="-6.109601703604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352832985836e1" y3="6.390605213266e-1" z3="-5.548747634559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348589495991e1" y3="2.071646001620e0" z3="3.261994324544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467388996949e1" y3="2.922048311802e0" z3="2.213553430795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.731818755346e1" y3="-4.734796482398e-2" z3="1.371023891291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592366628130e1" y3="7.943860341993e-1" z3="1.871108108081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588032185419e1" y3="2.256849398793e0" z3="2.806740638086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719660407016e1" y3="2.819942622954e0" z3="1.738565211405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.973929326126e1" y3="-3.921654871847e-2" z3="-1.584674472654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856103651584e1" y3="7.227446153184e-1" z3="2.575441436632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844983368345e1" y3="2.154865938397e0" z3="1.451974510066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954597386244e1" y3="3.048196656838e0" z3="6.869620203389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.176385560714e-2" y3="4.253724946364e0" z3="1.054507840582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232968657600e0" y3="4.961067754167e0" z3="9.005818073258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.199943755958e0" y3="6.367495152143e0" z3="-5.078533695730e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.096886125807e-2" y3="7.078830997260e0" z3="-5.009971239140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.424689529343e0" y3="4.250378069671e0" z3="-1.477058135590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.180587638963e0" y3="4.949209545235e0" z3="-1.467295829261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254505092110e0" y3="6.362192517879e0" z3="-1.086818141696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.428192732279e0" y3="7.033168540859e0" z3="2.940782537527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.874751663089e0" y3="4.440037420821e0" z3="2.579911406826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640545685424e0" y3="5.046565510191e0" z3="-3.973587399497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647746527820e0" y3="6.387568347284e0" z3="2.160320098610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917606082404e0" y3="7.012366857770e0" z3="3.150758811440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.344810322709e0" y3="4.252170988596e0" z3="1.471498021402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134120379691e0" y3="4.965381009775e0" z3="1.107444365429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124067624872e0" y3="6.359374432660e0" z3="-5.187201780677e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388336478695e0" y3="7.088197190163e0" z3="-5.351130042715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810442073688e0" y3="4.239609165451e0" z3="-1.665695607767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.545059314299e0" y3="4.936710170916e0" z3="-1.957550726629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624566534788e0" y3="6.351410662156e0" z3="-4.558177408560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820057607122e0" y3="6.987082659076e0" z3="3.326708102541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226784695800e1" y3="4.294153482586e0" z3="2.183642290417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106570799442e1" y3="4.971837037559e0" z3="-3.048777864336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102561636047e1" y3="6.342668976924e0" z3="2.031941603070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226933789485e1" y3="7.052481461427e0" z3="2.258787180096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469899198315e1" y3="4.355215126017e0" z3="2.416158917439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349360857493e1" y3="4.989692244798e0" z3="1.725707330295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347350880747e1" y3="6.359483870666e0" z3="1.693425952494e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476667085910e1" y3="7.041202933719e0" z3="-1.172021967481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724247173299e1" y3="4.234232964933e0" z3="-1.849067361496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591702316177e1" y3="4.984666834417e0" z3="-4.184687810785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603314142290e1" y3="6.400062940976e0" z3="-8.499494970067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718893172154e1" y3="7.210795203420e0" z3="2.217453424845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958920888228e1" y3="4.478579306174e0" z3="2.607269788903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836446419342e1" y3="5.095389589486e0" z3="-6.535767624647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846193609061e1" y3="6.534700923468e0" z3="1.528662801280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978430373338e1" y3="7.117416951401e0" z3="2.843938137721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.087836430913e-2" y3="8.424976898115e0" z3="3.103619426136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270636894891e0" y3="9.209637380549e0" z3="1.982444221930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.256662953821e0" y3="1.066423527207e1" z3="1.997560227780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.760204558813e-2" y3="1.145067716312e1" z3="2.345974432819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514490944709e0" y3="8.453202768858e0" z3="6.538999095812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.091269191509e0" y3="9.263341409528e0" z3="1.088193331749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.171224331632e0" y3="1.072722537537e1" z3="2.688570225559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.415217277655e0" y3="1.141194548297e1" z3="-7.312633127764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.842266574906e0" y3="8.451315533532e0" z3="8.553149504506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685637695405e0" y3="9.302418669343e0" z3="3.345373093967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658472005759e0" y3="1.065946752977e1" z3="-4.677187733068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956176248967e0" y3="1.141830460039e1" z3="-3.987623370343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422207629938e0" y3="8.437140252670e0" z3="3.429381909586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.250563831929e0" y3="9.303357380272e0" z3="1.062192135919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147981852136e0" y3="1.077358176999e1" z3="3.283731213709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.354655459577e0" y3="1.145370654871e1" z3="1.907285802120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.921490370144e0" y3="8.443869317011e0" z3="1.231677946574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.566559109550e0" y3="9.259527811541e0" z3="9.030597955174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584786260886e0" y3="1.071394721095e1" z3="1.940766214551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792102802318e0" y3="1.140101331058e1" z3="1.050043829725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228071114586e1" y3="8.474868110799e0" z3="1.132382738134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110973760951e1" y3="9.305572978016e0" z3="3.283502819554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108197613768e1" y3="1.067089631882e1" z3="-5.878605236803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231736693341e1" y3="1.141501412353e1" z3="-8.303728556730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485168095884e1" y3="8.393268576172e0" z3="2.925482762260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.363653115861e1" y3="9.217864379190e0" z3="1.024805654991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356234395393e1" y3="1.077079856447e1" z3="2.776616447059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479069525341e1" y3="1.149560981962e1" z3="2.499963686624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716571978953e1" y3="8.650609130072e0" z3="3.008550092872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597727322880e1" y3="9.270300761879e0" z3="1.556062257859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597661217269e1" y3="1.071421524670e1" z3="1.493248098927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719626267244e1" y3="1.139618261828e1" z3="-8.757942308006e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966894570089e1" y3="8.518759179403e0" z3="1.633418375872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842981908432e1" y3="9.243139704533e0" z3="1.749908968697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673005165e1" y3="1.063414210448e1" z3="-3.006133933276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966927462051e1" y3="1.137075556343e1" z3="-3.209073109714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.256429613879e-3" y3="1.280915550441e1" z3="-1.625697662890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.271692406791e0" y3="1.352498146436e1" z3="-1.479512004338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.291898457429e0" y3="1.490663612354e1" z3="2.443841722522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.497728000638e-2" y3="1.564084412619e1" z3="6.705739017235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481012304961e0" y3="1.278333881838e1" z3="2.266957140587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241935598680e0" y3="1.349119793663e1" z3="2.566230631654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256782338306e0" y3="1.490940130413e1" z3="1.495190333116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478694476554e0" y3="1.564050739817e1" z3="3.158471415070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.880156372032e0" y3="1.285311597663e1" z3="-2.345337850485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687530882473e0" y3="1.350762172571e1" z3="2.969504940668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702596938399e0" y3="1.491252475213e1" z3="3.513995199989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892355702544e0" y3="1.561730782566e1" z3="2.370065243390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396459006422e0" y3="1.282076649467e1" z3="-1.175623271132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129391906428e0" y3="1.352752314055e1" z3="-1.939459052061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123388364814e0" y3="1.491269615065e1" z3="1.585030901886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363218682828e0" y3="1.557800492042e1" z3="3.078529646727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810872146045e0" y3="1.278344001940e1" z3="2.755218097960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619869031011e0" y3="1.349816690137e1" z3="2.192772214758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591177535480e0" y3="1.490244327663e1" z3="3.348487915054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808421762589e0" y3="1.563191598405e1" z3="2.778560923476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223343629854e1" y3="1.284071550999e1" z3="-1.866568730604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102482790309e1" y3="1.348852760736e1" z3="2.886783022769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102654896822e1" y3="1.489618872478e1" z3="3.077809516918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225121612897e1" y3="1.558788129707e1" z3="2.758864516448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479421071558e1" y3="1.284443385393e1" z3="-6.444226199166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350592003328e1" y3="1.353128277345e1" z3="-2.083244229220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350858302654e1" y3="1.491533175867e1" z3="1.757401738844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476536686913e1" y3="1.561690661950e1" z3="2.217278424336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723411012429e1" y3="1.280478262949e1" z3="2.423952791216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601990342510e1" y3="1.353241081870e1" z3="2.118746868381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598646929887e1" y3="1.494405561490e1" z3="3.453958502311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721814436044e1" y3="1.563817720981e1" z3="2.837860569280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960910907531e1" y3="1.281500125601e1" z3="-2.253668889281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844314809970e1" y3="1.351209968478e1" z3="2.927143100024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843202907436e1" y3="1.492234074572e1" z3="3.268765568501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961439086797e1" y3="1.563475961943e1" z3="1.957038296344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.798428667192e-2" y3="1.705935430391e1" z3="2.376534177390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.269532215292e0" y3="1.775929484435e1" z3="3.369801796757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245599382493e0" y3="1.908260354072e1" z3="4.289469994680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.755703171436e-4" y3="1.974993675988e1" z3="-2.050176431194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.423861630883e0" y3="1.701972184007e1" z3="-3.123742807613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.149159064032e0" y3="1.769658304125e1" z3="-3.043043830797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224161397141e0" y3="1.908828869193e1" z3="-3.289180072740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472864136213e0" y3="1.980569706503e1" z3="-1.536738708140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893040607640e0" y3="1.702510662170e1" z3="3.228137359847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691120387712e0" y3="1.769468298807e1" z3="2.514187986097e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688815001854e0" y3="1.909201589673e1" z3="-3.945572458264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927454964795e0" y3="1.976163887629e1" z3="-3.075120390008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.315101973074e0" y3="1.699693922742e1" z3="2.307063115771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.112408360900e0" y3="1.771666510569e1" z3="3.055757651777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132730166267e0" y3="1.904769120461e1" z3="-3.254666528670e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.353278597210e0" y3="1.976015471226e1" z3="-4.143925529483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824068648504e0" y3="1.702304615981e1" z3="-3.613907486645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.535927801106e0" y3="1.769140512000e1" z3="-4.002756934968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592062866116e0" y3="1.909529675358e1" z3="-4.074798679253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843599035631e0" y3="1.979841711377e1" z3="-9.024111431662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233798192364e1" y3="1.700780131969e1" z3="2.292605488129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111490930940e1" y3="1.768543046153e1" z3="-3.454570504217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107496578357e1" y3="1.908432568274e1" z3="-4.564428677109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230009484571e1" y3="1.975843667186e1" z3="-3.488093832635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475958853086e1" y3="1.702691344261e1" z3="2.990835669958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354781671191e1" y3="1.772454112715e1" z3="2.995893664948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352491506023e1" y3="1.907644361917e1" z3="-1.970305340469e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473895552454e1" y3="1.980782729645e1" z3="-5.133052191941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721250078229e1" y3="1.701367455729e1" z3="-2.938050762187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596817730409e1" y3="1.771165505226e1" z3="1.366879451597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598632753844e1" y3="1.913660129134e1" z3="-3.332874772114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721910665653e1" y3="1.981077027372e1" z3="-3.949231947870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965672452476e1" y3="1.704139717345e1" z3="1.989728008197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844877203853e1" y3="1.769471197986e1" z3="5.965133306030e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840691584330e1" y3="1.907818053099e1" z3="-6.382475904073e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965186936761e1" y3="1.973039759084e1" z3="-3.336794771093e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.214441831390e-1" y3="1.631911194053e1" z3="-1.845715726129e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.394912971392e0" y3="1.688702787920e1" z3="-1.901255713558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.309365395820e1" y3="1.681025120981e1" z3="-1.914018123162e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.217295828295e0" y3="1.435760005807e1" z3="-1.778612723016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.012585613269e1" y3="1.431287246100e1" z3="-1.846755030434e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705731006171e1" y3="1.414785429059e1" z3="-1.815935242851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.534946661772e-1" y3="9.869949741656e0" z3="-1.267305710608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.101828545821e0" y3="9.582250313836e0" z3="-1.293114831277e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409634134577e1" y3="9.896299342308e0" z3="-1.214716084886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.696411691461e0" y3="8.017316160984e0" z3="-1.325075300980e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.082031989396e1" y3="8.097387618312e0" z3="-1.297971704307e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.796868473141e1" y3="7.187145667716e0" z3="-1.279721176871e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776535368036e0" y3="2.651492570050e0" z3="-1.006622665154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.671141327509e0" y3="2.744666365392e0" z3="-1.150178554638e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.363162090806e1" y3="3.145478982502e0" z3="-1.371572878377e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.074288556084e0" y3="1.332240487588e0" z3="-1.386629766328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.529439014077e0" y3="1.293747659515e0" z3="-1.393597652994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.672049170773e1" y3="6.991139750234e-1" z3="-1.210720630435e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.1133,-.0475;-1.1512,.6445,-.0622;-.9655,2.0802,.05;.2056,2.8675,.2556;2.51,-.1135,.3059;1.2975,.594,.3087;1.3651,2.0967,.2581;2.5741,2.8667,.2612;4.94,-.0524,-.0251;3.7315,.6393,.2364;3.7402,2.1476,.1376;4.9296,2.9637,.0629;7.3953,-.0811,-.0425;6.1841,.645,-.0716;6.3034,2.095,.1584;7.5211,2.8587,.3057;9.8814,-.1147,.3042;8.6386,.6259,.2913;8.6595,2.1251,.2406;9.8806,2.8577,.2034;12.2893,-.089,-.0178;11.1021,.6123,.2609;11.0938,2.1263,.1537;12.2495,2.8247,.2625;14.7567,-.0408,-.0611;13.5283,.6391,-.0555;13.4859,2.0716,.3262;14.6739,2.922,.2214;17.3182,-.0473,.1371;15.9237,.7944,.1871;15.8803,2.2568,.2807;17.1966,2.8199,.1739;19.7393,-.0392,-.0158;18.561,.7227,.2575;18.4498,2.1549,.1452;19.546,3.0482,.0687;-.0218,4.2537,.1055;-1.233,4.9611,.0901;-1.1999,6.3675,-.0051;.011,7.0788,-.0501;2.4247,4.2504,-.0148;1.1806,4.9492,-.0147;1.2545,6.3622,-.0109;2.4282,7.0332,.2941;4.8748,4.44,.258;3.6405,5.0466,-.0397;3.6477,6.3876,.216;4.9176,7.0124,.3151;7.3448,4.2522,.1471;6.1341,4.9654,.1107;6.1241,6.3594,-.0005;7.3883,7.0882,-.0535;9.8104,4.2396,-.0167;8.5451,4.9367,-.0196;8.6246,6.3514,-.0456;9.8201,6.9871,.3327;12.2678,4.2942,.2184;11.0657,4.9718,-.0305;11.0256,6.3427,.2032;12.2693,7.0525,.2259;14.699,4.3552,.2416;13.4936,4.9897,.1726;13.4735,6.3595,.0017;14.7667,7.0412,-.0117;17.2425,4.2342,-.0185;15.917,4.9847,-.0418;16.0331,6.4001,-.085;17.1889,7.2108,.2217;19.5892,4.4786,.2607;18.3645,5.0954,-.0654;18.4619,6.5347,.1529;19.7843,7.1174,.2844;-.0909,8.425,.3104;-1.2706,9.2096,.1982;-1.2567,10.6642,.1998;-.0776,11.4507,.2346;2.5145,8.4532,.0654;1.0913,9.2633,.1088;1.1712,10.7272,.2689;2.4152,11.4119,-.0731;4.8423,8.4513,.0855;3.6856,9.3024,.3345;3.6585,10.6595,-.0468;4.9562,11.4183,-.0399;7.4222,8.4371,.3429;6.2506,9.3034,.1062;6.148,10.7736,.3284;7.3547,11.4537,.1907;9.9215,8.4439,.1232;8.5666,9.2595,.0903;8.5848,10.7139,.1941;9.7921,11.401,.0105;12.2807,8.4749,.1132;11.1097,9.3056,.3284;11.082,10.6709,-.0588;12.3174,11.415,-.083;14.8517,8.3933,.2925;13.6365,9.2179,.1025;13.5623,10.7708,.2777;14.7907,11.4956,.25;17.1657,8.6506,.3009;15.9773,9.2703,.1556;15.9766,10.7142,.1493;17.1963,11.3962,-.0088;19.6689,8.5188,.1633;18.4298,9.2431,.175;18.4367,10.6341,-.0301;19.6693,11.3708,-.0321;-.0033,12.8092,-.0163;-1.2717,13.525,-.0148;-1.2919,14.9066,.2444;-.065,15.6408,.0671;2.481,12.7833,.2267;1.2419,13.4912,.2566;1.2568,14.9094,.1495;2.4787,15.6405,.3158;4.8802,12.8531,-.0235;3.6875,13.5076,.297;3.7026,14.9125,.3514;4.8924,15.6173,.237;7.3965,12.8208,-.0118;6.1294,13.5275,-.0194;6.1234,14.9127,.1585;7.3632,15.578,.3079;9.8109,12.7834,.2755;8.6199,13.4982,.2193;8.5912,14.9024,.3348;9.8084,15.6319,.2779;12.2334,12.8407,-.0187;11.0248,13.4885,.2887;11.0265,14.8962,.3078;12.2512,15.5879,.2759;14.7942,12.8444,-.0644;13.5059,13.5313,-.0208;13.5086,14.9153,.1757;14.7654,15.6169,.2217;17.2341,12.8048,.2424;16.0199,13.5324,.2119;15.9865,14.9441,.3454;17.2181,15.6382,.2838;19.6091,12.815,-.0225;18.4431,13.5121,.2927;18.432,14.9223,.3269;19.6144,15.6348,.1957;-.088,17.0594,.2377;-1.2695,17.7593,.337;-1.2456,19.0826,.0429;-.0003,19.7499,-.0205;2.4239,17.0197,-.0312;1.1492,17.6966,-.0304;1.2242,19.0883,-.0329;2.4729,19.8057,-.0154;4.893,17.0251,.3228;3.6911,17.6947,.0025;3.6888,19.092,-.0395;4.9275,19.7616,-.0308;7.3151,16.9969,.2307;6.1124,17.7167,.3056;6.1327,19.0477,-.0033;7.3533,19.7602,-.0414;9.8241,17.023,-.0361;8.5359,17.6914,-.04;8.5921,19.0953,-.0407;9.8436,19.7984,-.009;12.338,17.0078,.2293;11.1149,17.6854,-.0345;11.075,19.0843,-.0456;12.3001,19.7584,-.0349;14.7596,17.0269,.2991;13.5478,17.7245,.2996;13.5249,19.0764,-.002;14.739,19.8078,-.0513;17.2125,17.0137,-.0294;15.9682,17.7117,.0137;15.9863,19.1366,-.0333;17.2191,19.8108,-.0395;19.6567,17.0414,.199;18.4488,17.6947,.006;18.4069,19.0782,-.0064;19.6519,19.7304,-.0334;-.4214,16.3191,-1.8457;6.3949,16.887,-1.9013;13.0937,16.8103,-1.914;2.2173,14.3576,-1.7786;10.1259,14.3129,-1.8468;17.0573,14.1479,-1.8159;.5535,9.8699,-1.2673;7.1018,9.5823,-1.2931;14.0963,9.8963,-1.2147;3.6964,8.0173,-1.3251;10.8203,8.0974,-1.298;17.9687,7.1871,-1.2797;-1.7765,2.6515,-1.0066;5.6711,2.7447,-1.1502;13.6316,3.1455,-1.3716;2.0743,1.3322,-1.3866;9.5294,1.2937,-1.3936;16.7205,.6991,-1.2107;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="25">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.179126398592e-2" y3="-1.133312668937e-1" z3="-4.750190683130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151181629245e0" y3="6.445221268902e-1" z3="-6.220632108565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.655099791588e-1" y3="2.080212955363e0" z3="5.004900704479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.055579595192e-1" y3="2.867457103880e0" z3="2.555795850006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509983603609e0" y3="-1.134566433579e-1" z3="3.058973721044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297518162600e0" y3="5.940023216806e-1" z3="3.087379052167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365132326695e0" y3="2.096711882772e0" z3="2.581086916962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.574061012094e0" y3="2.866650219383e0" z3="2.612231088242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939952683171e0" y3="-5.241788101811e-2" z3="-2.508111307092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731519262502e0" y3="6.393087193413e-1" z3="2.363885860352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740186695893e0" y3="2.147618412502e0" z3="1.375523951877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929628361148e0" y3="2.963695472979e0" z3="6.286395109237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395335278959e0" y3="-8.113729990133e-2" z3="-4.252565101179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184110994025e0" y3="6.450143530139e-1" z3="-7.160751601075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.303396802574e0" y3="2.095029382599e0" z3="1.584001738813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.521127599328e0" y3="2.858719143069e0" z3="3.056848426919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881354307700e0" y3="-1.147121443199e-1" z3="3.041628438653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638626774140e0" y3="6.259155563945e-1" z3="2.913215156636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659511852464e0" y3="2.125145136582e0" z3="2.406119445894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880571950738e0" y3="2.857659708166e0" z3="2.034453837663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228933595765e1" y3="-8.904542626612e-2" z3="-1.780349832067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110211729903e1" y3="6.123413812973e-1" z3="2.608657263481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109377383119e1" y3="2.126258164826e0" z3="1.537385275299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224949258549e1" y3="2.824674357537e0" z3="2.625311521745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475667986490e1" y3="-4.077375413485e-2" z3="-6.109601703604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352832985836e1" y3="6.390605213266e-1" z3="-5.548747634559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348589495991e1" y3="2.071646001620e0" z3="3.261994324544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467388996949e1" y3="2.922048311802e0" z3="2.213553430795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.731818755346e1" y3="-4.734796482398e-2" z3="1.371023891291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592366628130e1" y3="7.943860341993e-1" z3="1.871108108081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588032185419e1" y3="2.256849398793e0" z3="2.806740638086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719660407016e1" y3="2.819942622954e0" z3="1.738565211405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.973929326126e1" y3="-3.921654871847e-2" z3="-1.584674472654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.856103651584e1" y3="7.227446153184e-1" z3="2.575441436632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844983368345e1" y3="2.154865938397e0" z3="1.451974510066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954597386244e1" y3="3.048196656838e0" z3="6.869620203389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.176385560714e-2" y3="4.253724946364e0" z3="1.054507840582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232968657600e0" y3="4.961067754167e0" z3="9.005818073258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.199943755958e0" y3="6.367495152143e0" z3="-5.078533695730e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.096886125807e-2" y3="7.078830997260e0" z3="-5.009971239140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.424689529343e0" y3="4.250378069671e0" z3="-1.477058135590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.180587638963e0" y3="4.949209545235e0" z3="-1.467295829261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254505092110e0" y3="6.362192517879e0" z3="-1.086818141696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.428192732279e0" y3="7.033168540859e0" z3="2.940782537527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.874751663089e0" y3="4.440037420821e0" z3="2.579911406826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640545685424e0" y3="5.046565510191e0" z3="-3.973587399497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647746527820e0" y3="6.387568347284e0" z3="2.160320098610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917606082404e0" y3="7.012366857770e0" z3="3.150758811440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.344810322709e0" y3="4.252170988596e0" z3="1.471498021402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134120379691e0" y3="4.965381009775e0" z3="1.107444365429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124067624872e0" y3="6.359374432660e0" z3="-5.187201780677e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388336478695e0" y3="7.088197190163e0" z3="-5.351130042715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810442073688e0" y3="4.239609165451e0" z3="-1.665695607767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.545059314299e0" y3="4.936710170916e0" z3="-1.957550726629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624566534788e0" y3="6.351410662156e0" z3="-4.558177408560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820057607122e0" y3="6.987082659076e0" z3="3.326708102541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226784695800e1" y3="4.294153482586e0" z3="2.183642290417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106570799442e1" y3="4.971837037559e0" z3="-3.048777864336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102561636047e1" y3="6.342668976924e0" z3="2.031941603070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226933789485e1" y3="7.052481461427e0" z3="2.258787180096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469899198315e1" y3="4.355215126017e0" z3="2.416158917439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349360857493e1" y3="4.989692244798e0" z3="1.725707330295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347350880747e1" y3="6.359483870666e0" z3="1.693425952494e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476667085910e1" y3="7.041202933719e0" z3="-1.172021967481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724247173299e1" y3="4.234232964933e0" z3="-1.849067361496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591702316177e1" y3="4.984666834417e0" z3="-4.184687810785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603314142290e1" y3="6.400062940976e0" z3="-8.499494970067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718893172154e1" y3="7.210795203420e0" z3="2.217453424845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958920888228e1" y3="4.478579306174e0" z3="2.607269788903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836446419342e1" y3="5.095389589486e0" z3="-6.535767624647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846193609061e1" y3="6.534700923468e0" z3="1.528662801280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978430373338e1" y3="7.117416951401e0" z3="2.843938137721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.087836430913e-2" y3="8.424976898115e0" z3="3.103619426136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.270636894891e0" y3="9.209637380549e0" z3="1.982444221930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.256662953821e0" y3="1.066423527207e1" z3="1.997560227780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.760204558813e-2" y3="1.145067716312e1" z3="2.345974432819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514490944709e0" y3="8.453202768858e0" z3="6.538999095812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.091269191509e0" y3="9.263341409528e0" z3="1.088193331749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.171224331632e0" y3="1.072722537537e1" z3="2.688570225559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.415217277655e0" y3="1.141194548297e1" z3="-7.312633127764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.842266574906e0" y3="8.451315533532e0" z3="8.553149504506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685637695405e0" y3="9.302418669343e0" z3="3.345373093967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658472005759e0" y3="1.065946752977e1" z3="-4.677187733068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956176248967e0" y3="1.141830460039e1" z3="-3.987623370343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422207629938e0" y3="8.437140252670e0" z3="3.429381909586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.250563831929e0" y3="9.303357380272e0" z3="1.062192135919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147981852136e0" y3="1.077358176999e1" z3="3.283731213709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.354655459577e0" y3="1.145370654871e1" z3="1.907285802120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.921490370144e0" y3="8.443869317011e0" z3="1.231677946574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.566559109550e0" y3="9.259527811541e0" z3="9.030597955174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584786260886e0" y3="1.071394721095e1" z3="1.940766214551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.792102802318e0" y3="1.140101331058e1" z3="1.050043829725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228071114586e1" y3="8.474868110799e0" z3="1.132382738134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110973760951e1" y3="9.305572978016e0" z3="3.283502819554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108197613768e1" y3="1.067089631882e1" z3="-5.878605236803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231736693341e1" y3="1.141501412353e1" z3="-8.303728556730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485168095884e1" y3="8.393268576172e0" z3="2.925482762260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.363653115861e1" y3="9.217864379190e0" z3="1.024805654991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356234395393e1" y3="1.077079856447e1" z3="2.776616447059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479069525341e1" y3="1.149560981962e1" z3="2.499963686624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716571978953e1" y3="8.650609130072e0" z3="3.008550092872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597727322880e1" y3="9.270300761879e0" z3="1.556062257859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597661217269e1" y3="1.071421524670e1" z3="1.493248098927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719626267244e1" y3="1.139618261828e1" z3="-8.757942308006e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966894570089e1" y3="8.518759179403e0" z3="1.633418375872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842981908432e1" y3="9.243139704533e0" z3="1.749908968697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673005165e1" y3="1.063414210448e1" z3="-3.006133933276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966927462051e1" y3="1.137075556343e1" z3="-3.209073109714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.256429613879e-3" y3="1.280915550441e1" z3="-1.625697662890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.271692406791e0" y3="1.352498146436e1" z3="-1.479512004338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.291898457429e0" y3="1.490663612354e1" z3="2.443841722522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.497728000638e-2" y3="1.564084412619e1" z3="6.705739017235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481012304961e0" y3="1.278333881838e1" z3="2.266957140587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241935598680e0" y3="1.349119793663e1" z3="2.566230631654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256782338306e0" y3="1.490940130413e1" z3="1.495190333116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478694476554e0" y3="1.564050739817e1" z3="3.158471415070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.880156372032e0" y3="1.285311597663e1" z3="-2.345337850485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687530882473e0" y3="1.350762172571e1" z3="2.969504940668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702596938399e0" y3="1.491252475213e1" z3="3.513995199989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892355702544e0" y3="1.561730782566e1" z3="2.370065243390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396459006422e0" y3="1.282076649467e1" z3="-1.175623271132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129391906428e0" y3="1.352752314055e1" z3="-1.939459052061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123388364814e0" y3="1.491269615065e1" z3="1.585030901886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363218682828e0" y3="1.557800492042e1" z3="3.078529646727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810872146045e0" y3="1.278344001940e1" z3="2.755218097960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619869031011e0" y3="1.349816690137e1" z3="2.192772214758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591177535480e0" y3="1.490244327663e1" z3="3.348487915054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808421762589e0" y3="1.563191598405e1" z3="2.778560923476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223343629854e1" y3="1.284071550999e1" z3="-1.866568730604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102482790309e1" y3="1.348852760736e1" z3="2.886783022769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102654896822e1" y3="1.489618872478e1" z3="3.077809516918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225121612897e1" y3="1.558788129707e1" z3="2.758864516448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479421071558e1" y3="1.284443385393e1" z3="-6.444226199166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350592003328e1" y3="1.353128277345e1" z3="-2.083244229220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350858302654e1" y3="1.491533175867e1" z3="1.757401738844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476536686913e1" y3="1.561690661950e1" z3="2.217278424336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723411012429e1" y3="1.280478262949e1" z3="2.423952791216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601990342510e1" y3="1.353241081870e1" z3="2.118746868381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598646929887e1" y3="1.494405561490e1" z3="3.453958502311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721814436044e1" y3="1.563817720981e1" z3="2.837860569280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960910907531e1" y3="1.281500125601e1" z3="-2.253668889281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844314809970e1" y3="1.351209968478e1" z3="2.927143100024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843202907436e1" y3="1.492234074572e1" z3="3.268765568501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961439086797e1" y3="1.563475961943e1" z3="1.957038296344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.798428667192e-2" y3="1.705935430391e1" z3="2.376534177390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.269532215292e0" y3="1.775929484435e1" z3="3.369801796757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245599382493e0" y3="1.908260354072e1" z3="4.289469994680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.755703171436e-4" y3="1.974993675988e1" z3="-2.050176431194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.423861630883e0" y3="1.701972184007e1" z3="-3.123742807613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.149159064032e0" y3="1.769658304125e1" z3="-3.043043830797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224161397141e0" y3="1.908828869193e1" z3="-3.289180072740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472864136213e0" y3="1.980569706503e1" z3="-1.536738708140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893040607640e0" y3="1.702510662170e1" z3="3.228137359847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691120387712e0" y3="1.769468298807e1" z3="2.514187986097e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688815001854e0" y3="1.909201589673e1" z3="-3.945572458264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927454964795e0" y3="1.976163887629e1" z3="-3.075120390008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.315101973074e0" y3="1.699693922742e1" z3="2.307063115771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.112408360900e0" y3="1.771666510569e1" z3="3.055757651777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132730166267e0" y3="1.904769120461e1" z3="-3.254666528670e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.353278597210e0" y3="1.976015471226e1" z3="-4.143925529483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824068648504e0" y3="1.702304615981e1" z3="-3.613907486645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.535927801106e0" y3="1.769140512000e1" z3="-4.002756934968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592062866116e0" y3="1.909529675358e1" z3="-4.074798679253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843599035631e0" y3="1.979841711377e1" z3="-9.024111431662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233798192364e1" y3="1.700780131969e1" z3="2.292605488129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111490930940e1" y3="1.768543046153e1" z3="-3.454570504217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107496578357e1" y3="1.908432568274e1" z3="-4.564428677109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230009484571e1" y3="1.975843667186e1" z3="-3.488093832635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475958853086e1" y3="1.702691344261e1" z3="2.990835669958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354781671191e1" y3="1.772454112715e1" z3="2.995893664948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352491506023e1" y3="1.907644361917e1" z3="-1.970305340469e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473895552454e1" y3="1.980782729645e1" z3="-5.133052191941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721250078229e1" y3="1.701367455729e1" z3="-2.938050762187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596817730409e1" y3="1.771165505226e1" z3="1.366879451597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598632753844e1" y3="1.913660129134e1" z3="-3.332874772114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721910665653e1" y3="1.981077027372e1" z3="-3.949231947870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965672452476e1" y3="1.704139717345e1" z3="1.989728008197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844877203853e1" y3="1.769471197986e1" z3="5.965133306030e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840691584330e1" y3="1.907818053099e1" z3="-6.382475904073e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965186936761e1" y3="1.973039759084e1" z3="-3.336794771093e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.214441831390e-1" y3="1.631911194053e1" z3="-1.845715726129e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.394912971392e0" y3="1.688702787920e1" z3="-1.901255713558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.309365395820e1" y3="1.681025120981e1" z3="-1.914018123162e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.217295828295e0" y3="1.435760005807e1" z3="-1.778612723016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.012585613269e1" y3="1.431287246100e1" z3="-1.846755030434e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705731006171e1" y3="1.414785429059e1" z3="-1.815935242851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.534946661772e-1" y3="9.869949741656e0" z3="-1.267305710608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.101828545821e0" y3="9.582250313836e0" z3="-1.293114831277e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409634134577e1" y3="9.896299342308e0" z3="-1.214716084886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.696411691461e0" y3="8.017316160984e0" z3="-1.325075300980e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.082031989396e1" y3="8.097387618312e0" z3="-1.297971704307e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.796868473141e1" y3="7.187145667716e0" z3="-1.279721176871e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776535368036e0" y3="2.651492570050e0" z3="-1.006622665154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.671141327509e0" y3="2.744666365392e0" z3="-1.150178554638e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.363162090806e1" y3="3.145478982502e0" z3="-1.371572878377e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.074288556084e0" y3="1.332240487588e0" z3="-1.386629766328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.529439014077e0" y3="1.293747659515e0" z3="-1.393597652994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.672049170773e1" y3="6.991139750234e-1" z3="-1.210720630435e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.1133,-.0475;-1.1512,.6445,-.0622;-.9655,2.0802,.05;.2056,2.8675,.2556;2.51,-.1135,.3059;1.2975,.594,.3087;1.3651,2.0967,.2581;2.5741,2.8667,.2612;4.94,-.0524,-.0251;3.7315,.6393,.2364;3.7402,2.1476,.1376;4.9296,2.9637,.0629;7.3953,-.0811,-.0425;6.1841,.645,-.0716;6.3034,2.095,.1584;7.5211,2.8587,.3057;9.8814,-.1147,.3042;8.6386,.6259,.2913;8.6595,2.1251,.2406;9.8806,2.8577,.2034;12.2893,-.089,-.0178;11.1021,.6123,.2609;11.0938,2.1263,.1537;12.2495,2.8247,.2625;14.7567,-.0408,-.0611;13.5283,.6391,-.0555;13.4859,2.0716,.3262;14.6739,2.922,.2214;17.3182,-.0473,.1371;15.9237,.7944,.1871;15.8803,2.2568,.2807;17.1966,2.8199,.1739;19.7393,-.0392,-.0158;18.561,.7227,.2575;18.4498,2.1549,.1452;19.546,3.0482,.0687;-.0218,4.2537,.1055;-1.233,4.9611,.0901;-1.1999,6.3675,-.0051;.011,7.0788,-.0501;2.4247,4.2504,-.0148;1.1806,4.9492,-.0147;1.2545,6.3622,-.0109;2.4282,7.0332,.2941;4.8748,4.44,.258;3.6405,5.0466,-.0397;3.6477,6.3876,.216;4.9176,7.0124,.3151;7.3448,4.2522,.1471;6.1341,4.9654,.1107;6.1241,6.3594,-.0005;7.3883,7.0882,-.0535;9.8104,4.2396,-.0167;8.5451,4.9367,-.0196;8.6246,6.3514,-.0456;9.8201,6.9871,.3327;12.2678,4.2942,.2184;11.0657,4.9718,-.0305;11.0256,6.3427,.2032;12.2693,7.0525,.2259;14.699,4.3552,.2416;13.4936,4.9897,.1726;13.4735,6.3595,.0017;14.7667,7.0412,-.0117;17.2425,4.2342,-.0185;15.917,4.9847,-.0418;16.0331,6.4001,-.085;17.1889,7.2108,.2217;19.5892,4.4786,.2607;18.3645,5.0954,-.0654;18.4619,6.5347,.1529;19.7843,7.1174,.2844;-.0909,8.425,.3104;-1.2706,9.2096,.1982;-1.2567,10.6642,.1998;-.0776,11.4507,.2346;2.5145,8.4532,.0654;1.0913,9.2633,.1088;1.1712,10.7272,.2689;2.4152,11.4119,-.0731;4.8423,8.4513,.0855;3.6856,9.3024,.3345;3.6585,10.6595,-.0468;4.9562,11.4183,-.0399;7.4222,8.4371,.3429;6.2506,9.3034,.1062;6.148,10.7736,.3284;7.3547,11.4537,.1907;9.9215,8.4439,.1232;8.5666,9.2595,.0903;8.5848,10.7139,.1941;9.7921,11.401,.0105;12.2807,8.4749,.1132;11.1097,9.3056,.3284;11.082,10.6709,-.0588;12.3174,11.415,-.083;14.8517,8.3933,.2925;13.6365,9.2179,.1025;13.5623,10.7708,.2777;14.7907,11.4956,.25;17.1657,8.6506,.3009;15.9773,9.2703,.1556;15.9766,10.7142,.1493;17.1963,11.3962,-.0088;19.6689,8.5188,.1633;18.4298,9.2431,.175;18.4367,10.6341,-.0301;19.6693,11.3708,-.0321;-.0033,12.8092,-.0163;-1.2717,13.525,-.0148;-1.2919,14.9066,.2444;-.065,15.6408,.0671;2.481,12.7833,.2267;1.2419,13.4912,.2566;1.2568,14.9094,.1495;2.4787,15.6405,.3158;4.8802,12.8531,-.0235;3.6875,13.5076,.297;3.7026,14.9125,.3514;4.8924,15.6173,.237;7.3965,12.8208,-.0118;6.1294,13.5275,-.0194;6.1234,14.9127,.1585;7.3632,15.578,.3079;9.8109,12.7834,.2755;8.6199,13.4982,.2193;8.5912,14.9024,.3348;9.8084,15.6319,.2779;12.2334,12.8407,-.0187;11.0248,13.4885,.2887;11.0265,14.8962,.3078;12.2512,15.5879,.2759;14.7942,12.8444,-.0644;13.5059,13.5313,-.0208;13.5086,14.9153,.1757;14.7654,15.6169,.2217;17.2341,12.8048,.2424;16.0199,13.5324,.2119;15.9865,14.9441,.3454;17.2181,15.6382,.2838;19.6091,12.815,-.0225;18.4431,13.5121,.2927;18.432,14.9223,.3269;19.6144,15.6348,.1957;-.088,17.0594,.2377;-1.2695,17.7593,.337;-1.2456,19.0826,.0429;-.0003,19.7499,-.0205;2.4239,17.0197,-.0312;1.1492,17.6966,-.0304;1.2242,19.0883,-.0329;2.4729,19.8057,-.0154;4.893,17.0251,.3228;3.6911,17.6947,.0025;3.6888,19.092,-.0395;4.9275,19.7616,-.0308;7.3151,16.9969,.2307;6.1124,17.7167,.3056;6.1327,19.0477,-.0033;7.3533,19.7602,-.0414;9.8241,17.023,-.0361;8.5359,17.6914,-.04;8.5921,19.0953,-.0407;9.8436,19.7984,-.009;12.338,17.0078,.2293;11.1149,17.6854,-.0345;11.075,19.0843,-.0456;12.3001,19.7584,-.0349;14.7596,17.0269,.2991;13.5478,17.7245,.2996;13.5249,19.0764,-.002;14.739,19.8078,-.0513;17.2125,17.0137,-.0294;15.9682,17.7117,.0137;15.9863,19.1366,-.0333;17.2191,19.8108,-.0395;19.6567,17.0414,.199;18.4488,17.6947,.006;18.4069,19.0782,-.0064;19.6519,19.7304,-.0334;-.4214,16.3191,-1.8457;6.3949,16.887,-1.9013;13.0937,16.8103,-1.914;2.2173,14.3576,-1.7786;10.1259,14.3129,-1.8468;17.0573,14.1479,-1.8159;.5535,9.8699,-1.2673;7.1018,9.5823,-1.2931;14.0963,9.8963,-1.2147;3.6964,8.0173,-1.3251;10.8203,8.0974,-1.298;17.9687,7.1871,-1.2797;-1.7765,2.6515,-1.0066;5.6711,2.7447,-1.1502;13.6316,3.1455,-1.3716;2.0743,1.3322,-1.3866;9.5294,1.2937,-1.3936;16.7205,.6991,-1.2107;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36996.8294844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35621.7390955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9548739</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-129486.5859550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-19450.3528010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-76.6487816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37231.3499582</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35495.8009831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.1699291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36469.4717642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35470.3645741</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8015278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35947.8382054</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35485.5512898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0717017</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35901.7188026</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35521.0505720</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7955794</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35888.7322556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35536.6134110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3581801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.4298132</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35549.3905130</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1894389</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1590665</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35577.6717016</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9182758</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.1228274</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35595.4965127</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9213679</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7761691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35619.1743509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9271962</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.9004333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35631.3998434</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0209054</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.6942461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35643.4270123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1794133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9158478</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35665.8774243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1858390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2458987</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35670.7087659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0539019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5336116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35697.7155038</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2054400</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2358577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35709.5665505</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2019114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2866204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35708.3105042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2432160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.8481057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.8436624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3329619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.2197704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35715.1153651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1702656</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.3865074</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.7884114</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2260194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.4418883</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35721.6501954</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2886755</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.7282120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.0991508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3295782</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.0201988</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35726.8945098</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1798272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.8440739</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35729.5151930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2530847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.7335643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35730.5598793</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2374618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.8071926</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35733.1929847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1334848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.6230071</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35734.6721955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2571170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.2866447</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35736.3363746</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3276740</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.0036680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35740.2905322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3291266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9286068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35740.7482374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3069349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.8946485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35742.6438158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2714419</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.3494352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35741.5380643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2891975</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.9142905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35745.7217697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0507597</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1936578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35745.9798480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3530241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.0963822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35747.9692868</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3241707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.2281425</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35749.5287801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3718889</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.8022711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35749.8669219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3324489</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.2020890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35751.9828079</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3149140</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.5581095</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35752.4844373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3319513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4551663</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.3389873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0941614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5835302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35755.4528605</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3223069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1158040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.3791946</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2881098</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.7124083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.5756406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3645021</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.3469157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.7031274</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3101512</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3903953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.8275699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2910403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.3087249</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.7943797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3046384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.4648848</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.4061738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0791174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8449387</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35761.8955411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3096458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7434807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.9152546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2934051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.8078230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.2055324</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3649953</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.5654665</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.1046446</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2991304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.7486407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6500870</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2933360</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2371224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.6931071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3002412</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7917990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.5423065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0819786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.2699480</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.3917243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3100574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.3113900</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35768.3262519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2989290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.0976167</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.4442074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3573774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.9380289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.3093150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3168309</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.9518460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.2916323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2709523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9552502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8385603</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3071528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0842727</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.1999624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0611724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8954530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.4640240</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2979973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1918117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.9550153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3018432</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.8759777</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.2585863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3865550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.6998165</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.7576885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3031745</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.1341818</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2043169</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2164163</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6772760</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.5334149</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2849815</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.1877829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.9065925</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0617038</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.6720776</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.2489490</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2658728</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5642687</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.5186366</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3199779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.6644185</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.8843262</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3916571</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5755414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.2451094</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2576430</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7416799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.5575863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2309442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0535485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.8132990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3175051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8643323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.0836733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0686790</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2570315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.3380925</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2143362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.6199630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.5331162</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3222553</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.5920619</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.9305838</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4040110</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0319331</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.1132118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2858011</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9087672</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.4294961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2793350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.5345496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.7333160</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3197583</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5349553</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.9261806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1354764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2012931</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.1788974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2211779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6770684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.3323759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3318749</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.6447743</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.6328653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3812276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0337126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.7930588</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2477136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1353789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.0163672</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2769640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8290259</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.2605386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3262312</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.9180267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.4335515</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0849466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7789350</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.6240342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2276319</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8300816</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.7150152</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3338870</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2077602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.9752241</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3927727</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5280648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.0869126</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2451302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7125543</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.3017476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2842259</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1943677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.4906277</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3166949</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0873077</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.6356411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1167183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.4245150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.8110610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2211424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6344744</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.8796295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3418581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.5892961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.0807046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3920580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9497835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.1738599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2304014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.4265546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.3302452</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2942442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.4528161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.5046992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3259371</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.7126024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.6283758</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0879678</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.9657080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.7596560</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2242141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.4412617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.7929724</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3361253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.7643032</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.9697898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3898392</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1850685</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.0420461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2339231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9529116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.1794776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2901933</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0518221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.3135607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3173598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9527488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.4178344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1214028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7482493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.5424383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2175894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.3188241</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.5759026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410878</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.3227925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.7082165</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3922595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8291454</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.7660901</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2294249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3903861</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.8655587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3012696</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2537276</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.9957596</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3244649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.3922495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.0841352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0941704</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.4803486</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.1770832</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2176405</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2062698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.1776975</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3343676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.4463554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.3004575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3876350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1060946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.3429546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2369569</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8917960</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.4394137</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2920544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8935704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.5298521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3191517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7126960</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.6044805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1233444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7160855</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.6942678</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2119913</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1203128</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.7014168</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3387741</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1097792</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.7948846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3913925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8975428</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.8275561</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2354506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.9662273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.8946047</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2993501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2132354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.9872125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3241169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0732103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.0500574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1011143</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2706429</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.1182301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2110335</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0828111</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.1017102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3342671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2464349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.1877056</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3879116</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1050947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.2080906</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2447267</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8269192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.2809623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2912254</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6638207</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.3422108</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3208524</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5657738</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.3959911</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1209771</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9356189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.4626850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2062734</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0138275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.4475427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3377112</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0066027</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.5173316</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3909390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0241482</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.5305473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2439962</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.4183159</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.5825273</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2940421</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2254554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.6458433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3234800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8468058</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.6905542</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1072177</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1669317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7438883</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2052855</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0040146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7165984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3359063</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1081112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7778082</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3889098</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1069982</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7826093</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2503632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8416322</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8370364</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2904312</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.4470008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8825050</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3216010</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5654496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9217613</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1177157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0656655</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9723697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2018304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9496678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9433854</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3377932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9584338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9962904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3903714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0731630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9962940</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2490914</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0981446</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0359341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2919539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2353441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0825928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3225660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7304184</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1150475</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1115465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0570847</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1594397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2006322</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9407213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1240760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3374774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9965357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1697570</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3896635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0704519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1645864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2508231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9350214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2012680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2917414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.3135452</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2403214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3221600</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6426344</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2690592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1150452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0012369</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3104396</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1984688</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9125954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2723674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3382637</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9233118</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3133285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3902400</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0394303</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3049888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2496450</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0326668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3323096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2931707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2445624</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3711597</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3227578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7101267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3958405</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1128455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9515416</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4336442</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1972216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9040840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3920197</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3381689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9232293</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4283549</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3902457</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0185911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4167540</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2496763</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9978132</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4399572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2939567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2685480</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4755955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3230732</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6911808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4979360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1135038</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9162771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5329835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1956946</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8910411</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4889124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3382847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8915364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5222439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3906760</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0030250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5080790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2491970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0141320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5264864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2949202</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2515913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5610371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3235821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7093973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5810983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1127990</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8837547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6137626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1945083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8847642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5673848</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3381207</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8827912</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5979178</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3910075</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9962251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5812046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2492175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9942808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5970810</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2955284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2544187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6299622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3239701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7037596</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6484444</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1128588</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8639773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6788779</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1933449</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8772955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6306441</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3379881</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8683240</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6595069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3914069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9960642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6405903</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2492591</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.552577</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.520697629006e0 1.631536030722e0 1.402045043491e0 2.811166987658e0 -6.064684936576e-1 1.247984450648e0 -3.007231537147e0 3.371205507062e-1 -2.098896296545e0 -3.089630658645e0 -1.434836297066e0 2.381383770840e-2 1.284768316439e0 7.400839340316e-1 -1.314551389159e-1 -6.365396230147e-1 1.948679278709e0 -2.465788777610e0 5.089942453163e-1 -8.010208194783e-1 -6.182372804877e-3 -1.266036504249e0 -3.026788460741e-1 -2.606668131195e-1 1.025485310631e-1 -3.158721077122e-1 3.524121917424e-1 7.480332179720e-1 1.875705398272e0 -5.427010433425e-1 4.769485446023e-1 -2.127222678253e0 1.596591134662e0 1.927463707702e0 -1.649822782119e0 -8.450878773015e-1 -2.512848202238e-1 5.446157316070e-1 9.635203024615e-1 7.563783818692e-1 1.743369121909e-1 1.392863462756e0 -3.263340230726e0 1.684396945039e0 -2.663588316043e0 -3.258042159287e0 -3.704574731121e-1 2.902143611232e-1 -1.461020163498e-1 1.205604525703e0 -1.885433146093e-1 9.201630520387e-2 
1.291128619426e0 -2.993149389113e0 1.746175934285e0 -1.497432272135e0 1.058876762567e0 -3.076162454434e-1 -4.704793988609e-1 -6.090232744511e-1 5.743266827551e-1 5.822617196364e-1 4.606049001121e-1 -1.298700320929e-1 1.760316832610e0 -7.733836936343e-1 -1.305427528886e0 -2.539515403101e0 1.648914735802e0 1.649984942805e0 1.082671859750e0 6.973706587234e-1 -1.291067719744e0 4.880169179457e-1 9.806862899668e-1 -4.599283996037e-1 1.158644941657e0 1.688498962512e0 -4.740326006228e-2 9.621399335842e-1 -3.205332652996e0 -2.684147180409e-1 -6.677388698912e-1 4.339697123429e-1 -2.859858911925e0 4.247175957159e0 -2.306766614157e0 2.961590175822e0 -1.633294845234e0 -3.344150867286e0 2.873347165797e0 -1.792551182740e0 7.615759897096e-1 -1.019094284701e0 1.547924829081e0 1.833580632420e-1 -1.381266389795e0 -5.298348339740e-1 5.089622547046e-1 -2.645376075669e-2 7.657766864325e-2 -1.117147714414e0 -1.186612077856e0 -1.496197017447e0 1.981878257618e0 1.370065553150e0 -1.643997656336e0 -5.963170362721e-1 9.600114386912e-1 
-8.611750119646e-1 2.219495983980e-2 -1.299836042098e-1 7.977491101404e-1 1.700101854505e-1 3.085323320342e-1 9.100966675270e-1 7.238276650823e-1 1.307391650560e-1 7.230484231092e-1 1.408352734286e0 9.243429718848e-1 9.497051179428e-1 6.710192313663e-1 2.443828796424e0 3.025251778234e-1 -1.872673592535e-1 -8.543938538497e-1 3.373448875167e-1 5.897151083039e-1 -7.816730935064e-1 1.364052721996e0 -3.039153427381e-1 -2.276476263636e-1 -3.919898429049e0 -1.030061174444e0 -5.215700607401e-2 -2.405812903950e0 1.877678519079e0 1.161603995714e0 -4.979106520749e-1 6.666603484994e-1 6.613185139496e-1 1.533774475240e0 -4.611422462887e-1 1.599593882443e0 -8.676123411534e-1 -9.473105786908e-2 -4.601094159012e-1 8.804309345449e-1 3.152048273593e-1 8.484637977231e-1 2.028146547026e0 1.148761538680e0 -3.538752680957e-1 -9.561498760892e-2 1.701142215621e0 2.623133492839e-1 3.040107138332e-1 5.073709676842e-1 2.385617635761e0 1.952414775315e-1 -2.101632624351e-1 -9.927216521632e-1 4.379134988495e-1 1.209459796491e0 
-1.281080750743e0 1.222542969539e0 -3.800540136206e-1 -5.645186500121e-1 -2.017989791444e0 -4.617120846815e-1 -1.051184820550e0 -1.486359204301e0 1.340460707475e0 1.656374161988e0 -5.242923171030e-1 3.947244376231e-1 7.052659446221e-1 6.616958647856e-1 -2.480746957249e-1 1.330154681811e0 -1.346078558146e0 -6.592253412049e-1 -1.537570555291e0 8.040885671132e-1 3.526353928113e-1 8.664020649840e-1 1.708438366787e0 1.075753802136e0 2.401644855411e-1 6.310988679876e-1 6.744766099908e-1 -3.103996635584e0 2.286666379895e0 4.654726124411e-2 3.877763628146e0 -3.187299734452e-1 4.653836768922e-1 -2.496346749783e0 -1.004163130011e0 1.294647768289e0 4.459628781211e-1 -7.920657600804e-2 -2.910781682878e0 -4.102608992512e-1 -3.241268550009e0 -1.175368726478e0 1.183439847686e0 -9.576306192077e-1 2.670266003167e0 -4.524967045708e-1 -1.310255938978e0 -3.129067192290e0 -2.386392385550e0 3.084801465637e-1 -4.885953018717e-1 1.004799159663e0 1.194397755561e0 -6.559790032253e-1 1.338065600622e0 1.234625788320e0 1.068041445424e0 
-3.463544638235e-1 1.493412313523e-1 -3.224444729849e-1 8.564856818206e-1 -9.907835050049e-1 2.781773972490e-1 -1.443168237095e0 2.379169033061e0 -4.752267654572e-1 2.018189926460e0 -9.274270679192e-1 -3.336526196167e0 4.810131754172e-1 -3.441118835798e-1 -2.476222188050e0 6.954730474333e-1 -1.320613602307e0 2.197037823139e0 1.668499101595e0 1.766676079191e0 -1.081393307815e0 -7.183642046925e-1 -5.308077928070e-1 -7.125745328505e-1 1.193084602820e0 5.687644672511e-1 1.338987898148e0 -2.140341455061e0 -1.031343479055e0 1.247727779326e0 -3.204863523503e-1 7.193445540002e-1 -1.012084701573e0 -1.501761430320e0 -1.102535772452e0 -3.026753954891e0 -1.485230708187e0 -8.887014787924e-1 -7.993256301262e-1 1.411892234151e0 -5.970520396494e-1 5.764405480595e-1 -9.848630696554e-1 1.437359636036e0 -2.487107705655e0 2.172020386605e0 -6.518081759143e-1 2.000528969737e-1 4.362424099019e-1 -1.125592099356e0 -1.931714758274e-1 1.554893513669e0 -1.443892618000e0 1.047073193767e0 1.058603295315e0 1.592015567135e0 
7.768109317222e-1 4.105950260349e-1 -1.158113422618e0 -1.496208716942e0 -2.662482274686e-1 5.824693334718e-1 1.590306878788e0 -1.564054457827e0 -1.008258465458e-1 1.333540664403e0 -1.651418387501e0 2.712593549204e0 -6.488676236989e-1 -1.140921004875e0 9.854027728265e-1 -2.077659853681e0 -1.763574515360e-1 -2.472337999625e0 -2.783779441665e0 5.854741468701e-1 -1.001720324860e0 -2.292213896275e-1 1.784657372538e0 -1.561192761645e0 2.623758136647e-1 -6.078564415402e-1 6.403899100517e-1 1.595478423807e0 1.024362230564e-2 4.010060785271e-2 2.503268074082e-1 9.902549824504e-1 -7.866586033638e-1 1.000465099521e0 -8.949183642340e-1 -2.848231026090e-1 9.938022747090e-1 1.500256027762e-1 1.000417627887e0 -1.911056808963e-1 -2.621558805049e-1 1.129803579321e0 3.075296688353e-1 -1.325054968234e0 -1.508422601825e-1 2.889986610368e-1 -9.470778243345e-1 1.105712857477e0 1.545060753409e0 6.584401653046e-1 -3.547364784562e-1 5.570094715650e-1 1.183672804854e0 1.449405425430e-1 -1.562745906927e0 9.149919157766e-1 
-1.050594855424e0 -7.139583937174e-1 -1.295845514826e0 -3.320942436319e-1 -5.559484982086e-1 -8.351951793903e-1 3.591257105524e-1 -1.577874614898e0 -1.235135188602e0 5.590256529992e-1 -2.230396292813e-1 -9.897866696660e-1 8.892002836235e-2 -1.452504058334e0 1.693324285586e0 -1.335148199001e0 3.821608919374e-1 4.558447605690e-1 1.981785635199e-2 -1.091210605670e0 -9.228798745362e-1 4.617585290978e-1 2.619324313324e-2 1.224577135585e0 -1.316423685692e-1 8.366811053303e-1 -1.310502139972e0 1.191559781973e0 1.022759210941e0 4.471662416900e-1 -2.660491177576e-1 1.741783390694e-1 2.426176948042e-1 8.769148401910e-2 3.798701722515e-1 -5.814207546995e-1 7.284364119659e-1 -3.297123246585e-1 5.478024560950e-1 -3.945766183353e-1 -9.772188290656e-1 -1.361140916456e0 4.365338275618e-1 -1.091539193371e-1 1.040254678098e-1 5.835585736332e-1 -3.028720602494e-1 1.299691968167e-1 6.406584792935e-2 -7.864756406637e-1 2.557684481025e0 -1.273513798424e0 3.066563321276e-1 2.400511170954e-1 1.650439083246e-1 -1.207729413909e0 
3.294972779097e-1 1.173725228422e0 -8.059321343258e-4 1.527535926459e0 3.840791760743e-1 2.459749358408e-2 -1.202223081247e0 8.004749364539e-1 1.867619012115e0 1.314512660229e-1 -7.527138510265e-2 1.758107090930e-1 -1.717506360711e-2 -1.137997910143e-1 -4.492515224401e-2 -1.019884696901e0 1.118394804186e-1 9.813926566655e-1 -8.939536098846e-1 -6.904320892129e-1 -7.264239923454e-1 -8.047064742106e-1 -1.294030710396e-1 -8.217968858706e-1 -1.310424901244e-1 -2.047804812135e-1 -7.434768522782e-1 -5.945235245701e-1 5.062506292020e-2 -3.758773697744e-1 1.978623684066e0 -8.749741456359e-1 6.096425239836e-1 -3.115834015535e-2 -2.345875946080e-1 -6.218063306622e-1 -5.651490873866e-1 2.761318645860e-1 -1.974865792057e-1 1.289576082511e0 -4.202469851332e-1 1.099541053451e0 2.315131460529e0 -1.277427255190e0 -1.104800933175e0 3.745447496507e-3 -2.090496002736e0 -6.032430975108e-1 4.943321022522e-1 1.843515693642e0 1.351793817359e-1 3.652715870352e-1 1.943372803259e0 -1.196325836139e-1 4.702538678159e-1 -1.039368071736e0 
1.382201084342e0 2.111168669037e0 -2.548793356582e-3 4.965487906438e-1 4.266080499225e-1 -8.562505135998e-2 -7.298789895952e-2 -3.501141892579e-1 -9.674555890610e-1 7.221323580428e-1 -7.830074037969e-1 -3.704053002884e-1 -9.507854259219e-1 -1.211925454037e0 -2.114127698332e-1 6.462137680416e-1 5.426799027005e-1 4.654276908944e-1 -2.097099870377e-1 -4.434898197063e-1 1.974932134521e0 -2.141239010183e-1 1.894681422905e0 -3.382711296667e-1 -4.102699457482e-1 -1.161417932661e-1 -1.752871644782e0 -4.759003942854e-1 3.513448992569e-1 2.551944309239e0 2.886037846576e-1 6.677494455759e-1 1.260415344082e0 -1.466458194542e-1 8.304578607311e-2 -9.195509410665e-1 1.143823992614e0 2.003686749319e0 -2.951074408208e-1 5.943422613759e-1 -3.079284169803e-2 -1.430308171140e-1 -1.482519497646e-1 -9.482600361901e-2 -1.131289446323e0 6.758075999389e-1 -1.850020453551e0 -8.186038021040e-1 -9.269598600038e-1 -2.061868225823e0 -2.199579840620e-1 3.363369073046e-1 -2.005979870010e-1 -3.259225980272e-2 -1.640312134517e-1 
-1.259046280017e-1 1.475863651439e0 -1.794992271724e-1 8.656058033024e-1 -2.090666612543e-1 -9.190063710943e-1 -4.125281249748e-2 -8.876464120645e-1 -8.422990312431e-1 4.855180996414e-1 1.388610725952e0 3.955463741242e-1 6.557341488762e-1 8.979588500550e-1 -1.147467889961e-1 -6.072233714552e-1 -3.841225053945e-1 1.144184067535e0 7.459221556120e-1 3.572280734979e-1 5.302358383193e-1 -3.128305512911e-1 -6.784475083008e-1 -1.310543708292e-1 -2.041220375183e-1 -3.758262994589e-1 7.442534931338e-1 -9.869636779074e-1 -7.835522866220e-1 1.736977907154e-1 -1.316410735977e0 -2.662635080822e-1 -1.067248060529e-1 7.319096701266e-1 1.269116589465e0 -2.327791078836e-1 1.822353959653e-1 4.681031774793e0 1.275291620414e-1 6.889982526816e-1 -6.411207757375e-1 1.742394301685e0 1.590194893213e-1 3.628042518349e-2 -1.624732018841e-1 -2.890389305805e-1 1.469606682329e-1 6.111327877574e-1 -8.577592505784e-1 1.795455246841e-1 1.113652204773e0 1.551845808356e-1 4.545622280441e-2 7.097327317686e-1 -1.880168423024e-1 
-1.771923507859e-1 2.263894751151e-1 3.234343404952e0 -5.253145444954e-1 1.364168277149e0 -1.751978378403e0 -2.043488534462e0 3.717503542652e-1 -3.015319347543e0 -1.030579031369e0 1.055828754501e0 -1.455582442411e-1 2.392411323680e0 -3.041371436007e-1 -1.834020687753e0 2.634701722519e0 -3.548854586489e-2 -6.419909621894e-1 -1.365360195669e0 1.686548558619e0 1.288838489240e0 -1.452743008179e-1 -6.715112121488e-1 5.801472208721e-2 -1.471990216057e0 3.626129581172e-1 8.491585117303e-1 -1.803993509007e0 -8.651868602477e-2 -1.970073963993e0 7.922434363958e-2 2.775312844036e-4 -1.640964052788e0 -6.982554153112e-1 -3.138695464220e-1 -4.871935924475e-1 -2.081071611005e0 1.875120691022e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.971592732738e-1 -1.551093576975e-1 3.454023040263e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.681031774793e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.224483473658e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.681031774793e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006986483252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085453403895e-1 5.038649751880e-1 4.532064091734e-1 7.581595174999e-1 4.779336069969e-1 4.990952574398e-1 1.798887862918e-1 4.643353818208e-1 4.849081721693e-2 3.543161355909e-2 5.379471767897e-3 2.817706703131e-2 4.447823887711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981722250534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969192250646e-1 5.111931799178e-1 4.407081933402e-1 7.418893991632e-1 4.416194479752e-1 4.956375840651e-1 1.765251760199e-1 5.147726043647e-1 4.556398535680e-2 3.015579835722e-2 3.189157852290e-3 3.570842670112e-2 4.784007235600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999772025817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999005742178e-1 5.382589130994e-1 4.116522165568e-1 7.367709462343e-1 4.348105387792e-1 4.893653634031e-1 2.157607245782e-1 4.103227395747e-1 5.471831607854e-2 5.702542182104e-2 4.137861348153e-2 5.289030958386e-2 5.691734840800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034224001096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838349329437e-1 5.067634937462e-1 4.281987444530e-1 7.979839953963e-1 4.652846194623e-1 5.089317996457e-1 1.994975205739e-1 4.770356120037e-1 5.286670397836e-2 3.487381573940e-2 4.579099040313e-3 2.807695711845e-2 4.629670699509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976838420908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.287239016640e-1 5.621833729521e-1 4.474273928720e-1 6.912892992926e-1 4.313337860011e-1 5.206643551174e-1 2.068250161324e-1 5.057041568686e-1 5.025867594321e-2 4.177147264180e-2 1.104926823959e-2 3.224348031937e-2 4.736424286390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933210421070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.204782357201e-1 5.991002401136e-1 4.526065938152e-1 6.384488264221e-1 4.585384235476e-1 4.770833446685e-1 1.818755747416e-1 5.108533109946e-1 4.512354268552e-2 3.757667985835e-2 2.003025758510e-2 4.092966177641e-2 5.056572914138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913049035171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.207984375884e-1 5.859166322390e-1 3.878095406555e-1 6.240224408747e-1 4.280477939327e-1 5.220550751014e-1 2.039189915528e-1 5.282841767236e-1 4.888962860302e-2 4.364685087531e-2 2.390486747722e-2 4.497112878934e-2 5.078347075766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989426503638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456235735541e-1 5.497692032799e-1 4.450753858737e-1 7.087577254780e-1 4.386751492328e-1 5.147797733120e-1 1.965853511681e-1 5.087809144487e-1 4.923752392543e-2 4.128983504393e-2 9.033351344992e-3 3.273036408619e-2 4.908835289047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996113385223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890251567700e-1 5.125496234974e-1 4.605173557308e-1 7.598981776023e-1 4.482686777136e-1 4.875399386954e-1 1.796454176758e-1 4.998193688728e-1 4.594965377616e-2 3.137334208965e-2 4.534200737204e-3 3.021358935384e-2 4.677888270763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983781583663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081998091506e-1 5.149784721887e-1 4.710883044511e-1 7.455306346449e-1 4.608028999916e-1 4.572782928223e-1 1.663552038264e-1 4.924539414781e-1 4.417745111613e-2 3.028487012148e-2 8.085889115613e-3 3.675004953495e-2 4.779576522106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977779017678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163576863756e-1 5.130312449878e-1 4.382363505123e-1 7.053931547346e-1 4.486457302152e-1 4.907354055427e-1 1.745620268674e-1 5.200045965134e-1 4.597962783251e-2 3.243958902564e-2 8.885749691099e-3 3.334214212163e-2 5.016571325863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976150111666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.298727418169e-1 5.743091024558e-1 3.772618919806e-1 6.459771089823e-1 4.011591300558e-1 5.415892834268e-1 2.522738621249e-1 4.641145292815e-1 5.904568525772e-2 5.730614652004e-2 5.996624364771e-2 6.089386595073e-2 5.238052016560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007552580879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044193227246e-1 5.043861589499e-1 4.567405730591e-1 7.592136659580e-1 4.722215932656e-1 4.950494332887e-1 1.816052921867e-1 4.745294880402e-1 4.722325501553e-2 3.384312073635e-2 4.507606339176e-3 2.770032398301e-2 4.611274733215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985916122342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013719730075e-1 5.117160591107e-1 4.583375966337e-1 7.283992714393e-1 4.591180677305e-1 4.822689717800e-1 1.747788802930e-1 5.047070738981e-1 4.510288669772e-2 3.100560103496e-2 4.499850767472e-3 3.682864165060e-2 4.778124829866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943967385287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.595990384418e-1 5.732912390676e-1 4.240823956737e-1 6.634317342628e-1 4.544211183081e-1 4.808589864145e-1 2.031304022807e-1 4.488456936706e-1 4.857988107221e-2 5.138826877074e-2 4.296431799201e-2 4.305425408210e-2 5.032005525045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033407035037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715608467064e-1 5.133915365176e-1 4.380152242607e-1 7.942256146591e-1 4.645028012713e-1 5.017500892118e-1 2.028548039660e-1 4.806565325020e-1 5.069356770962e-2 3.231273153374e-2 5.518481549521e-3 3.149302720563e-2 4.643177794402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970486183569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.288263282875e-1 5.663202528721e-1 4.488689611663e-1 6.952152011824e-1 4.370489769891e-1 5.167730308754e-1 1.975106023536e-1 4.966278677187e-1 5.022835335114e-2 4.232837325245e-2 1.173178831164e-2 3.184376988744e-2 4.716267732118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922357177218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.444800854855e-1 5.887944954002e-1 4.670829629583e-1 6.428693642734e-1 4.583836631677e-1 4.773729919449e-1 1.637841407213e-1 4.921643942382e-1 4.569408320999e-2 3.514606124516e-2 1.860176871120e-2 4.012235821085e-2 4.786080765089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949596480897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341750256264e-1 5.678801370123e-1 4.003280637526e-1 6.520665960672e-1 4.237461180989e-1 5.107564473160e-1 2.105448655582e-1 5.447455543368e-1 4.707697423034e-2 4.279220394843e-2 1.928719458435e-2 4.477373867285e-2 5.142356169225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962037335992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.500583850020e-1 5.517351776934e-1 4.269743104154e-1 6.862444392647e-1 4.264549985406e-1 5.344414321659e-1 1.912673300645e-1 5.112881399359e-1 4.938071793528e-2 4.399167230283e-2 8.499091108806e-3 3.486500765597e-2 4.683663390636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991495748211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817234707089e-1 5.175081680903e-1 4.421542207833e-1 7.413262230963e-1 4.496756093860e-1 5.078506660585e-1 1.868258610419e-1 5.022466979371e-1 4.703484084748e-2 3.298727802878e-2 4.469090010765e-3 3.096699593770e-2 4.672662628405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982448140639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953746515043e-1 5.241564623712e-1 4.768306010972e-1 7.342038921559e-1 4.513433359179e-1 4.599115701274e-1 1.680665170479e-1 5.024329795628e-1 4.385424226059e-2 3.262088106134e-2 8.404356462804e-3 3.717859783537e-2 4.807005323478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996419544629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890914760756e-1 5.175969688756e-1 4.390175918371e-1 7.287650891100e-1 4.380521127889e-1 4.857662267349e-1 1.952646245521e-1 5.274958623410e-1 4.540805339139e-2 3.244786936939e-2 8.486827064989e-3 3.918745673371e-2 4.983938575388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959367534064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415040257967e-1 5.544265081967e-1 4.237910919211e-1 6.996196568639e-1 4.129459901893e-1 5.124354011600e-1 1.960194092552e-1 5.322948407197e-1 4.739554692077e-2 3.144064291001e-2 1.236725056336e-2 4.464812917078e-2 5.047904039624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987861326038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930337204318e-1 5.160069515708e-1 4.368205131937e-1 7.164166990105e-1 4.563533243717e-1 5.154214770384e-1 1.828195587998e-1 5.021702687878e-1 4.778830707331e-2 3.540088360625e-2 5.347501534291e-3 3.421926452693e-2 4.606285609251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007574915963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061625581962e-1 5.036102812524e-1 4.913505026148e-1 7.632012168718e-1 4.559006211739e-1 4.474009127370e-1 1.811752708418e-1 4.998654921875e-1 4.337157262353e-2 2.678906390560e-2 5.626562891143e-3 3.506097228318e-2 4.805988838404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932831458761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.420884952725e-1 5.960380235953e-1 4.736982104675e-1 6.320719730123e-1 4.897848394110e-1 4.789752738570e-1 1.583307941858e-1 4.729371953442e-1 4.713413830797e-2 4.358694345783e-2 1.872857167809e-2 3.309013959185e-2 4.636686057979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928524295476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991404635517e-1 5.922496101255e-1 3.906598543115e-1 6.124124195981e-1 4.051708798559e-1 5.480268606146e-1 2.229476345457e-1 5.357798466764e-1 5.036112039692e-2 3.867140721018e-2 2.585062117552e-2 5.741054015867e-2 4.984303725561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920084701115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370883571332e-1 5.854915004136e-1 4.155790112892e-1 6.290572356436e-1 4.396386759116e-1 5.068935473843e-1 2.141729246609e-1 4.569938614985e-1 5.079076781940e-2 5.600934793496e-2 3.822431794039e-2 4.015699361685e-2 4.998815986886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940994506838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341036996946e-1 5.912854140469e-1 4.345336116458e-1 6.501063240061e-1 4.623044662863e-1 5.087722903758e-1 1.976360601572e-1 4.211158840641e-1 5.239711059379e-2 4.665371885371e-2 4.679328077109e-2 4.930784200993e-2 4.598480433304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020683387587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971114937625e-1 5.036420849026e-1 4.636886033098e-1 8.026113786223e-1 4.353431514647e-1 4.543538208576e-1 1.901003265879e-1 5.111382738420e-1 4.373191821713e-2 2.790538695664e-2 6.383218029739e-3 3.298302243907e-2 5.169070859554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984326475944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984976861360e-1 5.108460966352e-1 4.677602962731e-1 7.330979537083e-1 4.213326703079e-1 4.807308347080e-1 1.802698259092e-1 5.150526383243e-1 4.612723338125e-2 3.386169157033e-2 4.793148368442e-3 4.247675028639e-2 4.947965033551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004812089988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056821840427e-1 5.030168431036e-1 4.662837296468e-1 7.684851827127e-1 4.780554525898e-1 4.709162430664e-1 1.725868489295e-1 4.803640190540e-1 4.513921303108e-2 3.078587267420e-2 5.094185111740e-3 3.156068044943e-2 4.684163557644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004711919788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951329409212e-1 5.162395239355e-1 4.743814658429e-1 7.731430562597e-1 4.956212233653e-1 4.686953616738e-1 1.667392070890e-1 4.512210113451e-1 4.675590616430e-2 3.340048893249e-2 6.655871574662e-3 3.162210459761e-2 4.510375808649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993734282426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027891873940e-1 5.066765193573e-1 4.185416686174e-1 7.406376314876e-1 4.526017815629e-1 5.110171606934e-1 1.982648331844e-1 4.989122454914e-1 4.768821333633e-2 3.547720053144e-2 4.836106670200e-3 3.002067503383e-2 4.627105906614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020257637707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775189773413e-1 5.470927430909e-1 3.833900784438e-1 7.099181485108e-1 4.526689527859e-1 5.419019415217e-1 2.340689798247e-1 3.881626596021e-1 6.136804387310e-2 6.116371690465e-2 5.282614404986e-2 5.487917874696e-2 5.529807301172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993715949933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680139079368e-1 5.205815467921e-1 4.470016291827e-1 7.351604533646e-1 4.260872755046e-1 5.006484445132e-1 1.965742307707e-1 5.244619056226e-1 4.769547412825e-2 3.826006930489e-2 4.078848552638e-3 3.723819528202e-2 4.791396897745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995058696041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675300669297e-1 5.207674269841e-1 4.429683933027e-1 7.313441540236e-1 4.156132135982e-1 5.104422389905e-1 2.017084577729e-1 5.316250790587e-1 4.729876524622e-2 3.405712110468e-2 3.515345155018e-3 3.872164295612e-2 4.946679091850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991174025727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593040157759e-1 5.296068928438e-1 4.183135382421e-1 7.187835148173e-1 4.565973969114e-1 5.249141212321e-1 2.019321771417e-1 5.097040489938e-1 4.777921782574e-2 3.794404358468e-2 4.888550789321e-3 3.427302219228e-2 4.713348537638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003870058040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724292860351e-1 5.223336624311e-1 4.846728046271e-1 7.403830196300e-1 4.311009094666e-1 4.850479005132e-1 1.970281858261e-1 5.072781196166e-1 4.696413958483e-2 3.046670949446e-2 6.046507922017e-3 3.468777385513e-2 4.543103903806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003307751449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001555385545e-1 5.086741039747e-1 4.650635901441e-1 7.630587460147e-1 4.538808845518e-1 4.822143260915e-1 1.792720982588e-1 4.908589558389e-1 4.649207293348e-2 3.074661333275e-2 5.062082047818e-3 3.295490836185e-2 4.487383134393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984731501574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719750364430e-1 5.220355682733e-1 4.216681453456e-1 7.534058419932e-1 4.339277971835e-1 5.170975284974e-1 1.802881067185e-1 5.164257896138e-1 4.715129634427e-2 3.410045591187e-2 2.082605746899e-3 3.547525254837e-2 4.909807695451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996600458049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757890079536e-1 5.211727196991e-1 4.447448384616e-1 7.246390329309e-1 4.577875325734e-1 5.069679854126e-1 1.977171072829e-1 5.013523630296e-1 4.662386668586e-2 3.502220601371e-2 5.465898720933e-3 3.344314341995e-2 4.587475586485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020520544944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.360636839057e-1 5.523590759455e-1 4.729592966590e-1 7.524514596053e-1 4.526446274905e-1 4.685723264278e-1 1.908617821264e-1 5.208773652653e-1 4.607622000268e-2 2.968379706794e-2 8.841666693415e-3 3.858880752069e-2 5.054043623401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009165529286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749757314596e-1 5.298649947176e-1 4.765655851690e-1 7.592066373365e-1 4.715114751804e-1 4.446099569234e-1 1.763004554432e-1 5.098225484470e-1 4.241973724507e-2 2.402654935133e-2 6.633625179787e-3 3.933827039594e-2 5.388996243743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021005678173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.595092195182e-1 5.308216821862e-1 4.790622230201e-1 7.388860833541e-1 4.695672713063e-1 4.921803192170e-1 1.972884009614e-1 4.859102059202e-1 4.946590662148e-2 3.186816150930e-2 7.350441258385e-3 3.372203963617e-2 4.537372366461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937407339831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.214298922470e-1 5.641312469076e-1 4.105133119416e-1 6.325419335230e-1 3.855541991541e-1 5.521582445116e-1 2.238964678259e-1 5.536909632744e-1 5.051538231849e-2 4.292537387712e-2 1.153077321225e-2 3.875171071550e-2 4.976784032244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027092194788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619811793753e-1 5.395847065043e-1 4.811423487739e-1 7.914333203634e-1 4.649638840582e-1 4.482590499988e-1 1.750804345434e-1 4.960239252394e-1 4.377630827141e-2 2.743871694674e-2 9.398394598944e-3 3.717432185384e-2 5.083560426018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989059957653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704582841575e-1 5.210819614475e-1 4.425707281244e-1 7.233914151110e-1 4.263779412081e-1 5.060005455872e-1 2.002203579904e-1 5.241966723195e-1 4.728638546577e-2 3.855867640855e-2 5.306764959839e-3 3.636824283555e-2 4.724198203759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993720387121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606862779330e-1 5.243413242272e-1 4.254406499146e-1 7.151550962180e-1 4.078077415748e-1 5.295995167217e-1 2.136949080980e-1 5.403014447669e-1 4.922595947226e-2 3.551518425566e-2 3.788170697824e-3 3.838027145193e-2 4.978384178934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988350084362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801241575506e-1 5.197888307133e-1 4.572640598185e-1 7.296267734402e-1 4.545084189312e-1 4.954881553136e-1 1.904157167825e-1 4.950304889847e-1 4.727224661860e-2 3.570549386941e-2 5.659403350702e-3 3.301466807608e-2 4.445167091302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008263670942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034665386635e-1 5.038827420221e-1 4.920413184166e-1 7.535931279768e-1 4.486587058105e-1 4.664578482090e-1 1.971748722963e-1 4.849633970472e-1 4.474004388642e-2 2.932004132273e-2 6.926170490698e-3 3.349061600684e-2 4.354824879353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008449238292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984428404425e-1 5.060525628393e-1 4.645550704781e-1 7.887867927296e-1 4.434165248164e-1 4.846350246315e-1 1.769714141214e-1 4.898363340565e-1 4.651512130534e-2 2.919459691257e-2 3.706999761985e-3 3.137882274661e-2 4.495713345040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980438092193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751804699191e-1 5.203584556390e-1 4.276361328480e-1 7.540305342782e-1 4.343073068057e-1 5.107341691549e-1 1.783635431252e-1 5.133970605583e-1 4.658687956455e-2 3.335876149392e-2 2.601534843643e-3 3.592685031897e-2 4.795639364336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996018346177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811714461311e-1 5.208155937059e-1 4.547570167432e-1 7.171485584399e-1 4.687512772434e-1 5.006674554071e-1 1.959286861642e-1 4.890987584529e-1 4.671702759325e-2 3.482164867324e-2 6.937727704976e-3 3.394873021416e-2 4.525441970414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017230680821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.357043974540e-1 5.573825624179e-1 4.874645443540e-1 7.637270524985e-1 4.762193801167e-1 4.366793834693e-1 1.856854765866e-1 5.034208204470e-1 4.353508851103e-2 2.976430931778e-2 1.134225664648e-2 3.572871797295e-2 5.057669102875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982208390729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830513644991e-1 5.303102880573e-1 4.358374661226e-1 7.199681161261e-1 4.523834037065e-1 4.934398214852e-1 1.796879330327e-1 5.139141227526e-1 4.466569806041e-2 3.504139942226e-2 7.487259784412e-3 3.735584265127e-2 4.906567502898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002102376085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564686935729e-1 5.309251899411e-1 4.683870158603e-1 7.458565392882e-1 4.539164863321e-1 4.917234976924e-1 1.921122561060e-1 4.980518632479e-1 4.715898727957e-2 3.063153962973e-2 6.304696438450e-3 3.443947625526e-2 4.612613444132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953570526681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.467575200255e-1 5.480731817206e-1 4.136487213345e-1 6.525746203518e-1 4.072942221126e-1 5.466774585025e-1 2.115658407901e-1 5.389113267329e-1 4.947006952329e-2 4.186375805967e-2 9.324709230165e-3 3.854518821740e-2 4.886391007980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011976072477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804811861683e-1 5.234738969046e-1 4.431857597663e-1 7.639339526675e-1 4.516788748111e-1 4.904210062375e-1 1.823894259158e-1 5.064896177697e-1 4.612603591265e-2 3.169104517348e-2 6.456514468303e-3 3.728910268746e-2 4.835965399420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981679084783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.309955900591e-1 5.595118817324e-1 4.435416241665e-1 6.907680313634e-1 4.328848926265e-1 5.015161977576e-1 2.015909124444e-1 5.380016506510e-1 4.633948971662e-2 3.674805102054e-2 9.014348225485e-3 3.998857510840e-2 5.077783991128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983209390627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.462262148574e-1 5.399853655779e-1 4.091646950904e-1 6.838074774516e-1 4.005083825872e-1 5.533355133285e-1 2.177852083380e-1 5.469776459005e-1 4.996307886309e-2 4.277498150956e-2 5.999917244301e-3 3.696219653069e-2 4.971871334818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991333129963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626975388125e-1 5.260228767592e-1 4.649233949239e-1 7.515457158980e-1 4.398121051471e-1 4.967977093001e-1 1.878145569945e-1 4.971430989721e-1 4.740943832800e-2 3.454970179442e-2 4.865724409116e-3 3.285518387895e-2 4.489608474502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998222062751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872513304938e-1 5.142924554997e-1 4.843279669962e-1 7.432127352924e-1 4.189787523847e-1 4.807812560514e-1 1.896859193949e-1 5.146121077479e-1 4.639079978090e-2 2.941187585496e-2 5.177768707082e-3 3.631368169736e-2 4.778541284956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990707335507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.236529593803e-1 4.993478602987e-1 4.367333293312e-1 7.755819500170e-1 4.807259366671e-1 5.051666534068e-1 1.543377728006e-1 4.536229139889e-1 4.942267031537e-2 3.348961831694e-2 3.324547920529e-3 3.091168420920e-2 4.438943885486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001054429432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122933496618e-1 5.018414408321e-1 4.756100777715e-1 7.751134573806e-1 4.595853624857e-1 4.721463200334e-1 1.685135333075e-1 4.782188271723e-1 4.763203419093e-2 2.973347874101e-2 5.123186664000e-3 3.042292892759e-2 4.482043226393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990453192154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941991619464e-1 5.162829755872e-1 4.464236327536e-1 7.207748727906e-1 4.494499422228e-1 5.075146320588e-1 1.861926953225e-1 4.981239413386e-1 4.756195482798e-2 3.675876377634e-2 7.005547176715e-3 3.409550104549e-2 4.606957130717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921844197765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.708674062549e-1 6.332774493393e-1 4.114686324981e-1 5.809786949151e-1 4.233299017897e-1 5.448422071124e-1 2.219066203953e-1 4.980813095884e-1 5.301547165247e-2 4.482400472098e-2 4.088883742692e-2 4.863379986989e-2 4.972986220147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017408479321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567101856720e-1 5.361058681790e-1 4.841905537060e-1 7.666155558245e-1 4.631875766203e-1 4.540544196429e-1 1.766372759697e-1 5.077779972536e-1 4.381665833369e-2 2.535092811364e-2 6.828757656153e-3 4.099708300184e-2 5.513561934726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031770019683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001268901106e-1 5.122764741790e-1 4.447307314970e-1 7.454458653646e-1 5.035842572684e-1 4.938828654247e-1 1.880240893702e-1 4.714230186699e-1 4.726364670193e-2 3.330693485638e-2 9.307918200749e-3 3.430168172659e-2 4.809564631345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.892990852305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.647905296330e-1 6.285394037575e-1 4.039652529809e-1 5.672635093588e-1 3.505683073223e-1 5.140508113952e-1 2.414003216032e-1 5.680520344386e-1 5.139220499402e-2 5.419499976007e-2 4.424955318979e-2 4.980346853003e-2 5.472045534137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027454201121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719018961264e-1 5.262615781134e-1 4.736110558098e-1 7.821934942866e-1 4.476536729828e-1 4.852703631954e-1 1.880693400117e-1 4.842193648404e-1 4.751139941817e-2 3.283586881371e-2 7.266623292791e-3 3.177257676004e-2 4.888696746931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008810494292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606651686803e-1 5.465027612029e-1 4.749868554800e-1 7.520175668115e-1 4.830311762823e-1 4.918067839014e-1 1.769183492062e-1 4.529961805419e-1 5.187349122498e-2 3.658191686823e-2 9.951782761132e-3 2.718879812042e-2 4.428966321042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976416205950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795039913698e-1 5.223601328576e-1 4.109477713356e-1 7.148560922616e-1 4.251226013178e-1 5.168273951692e-1 1.975373084309e-1 5.334248968947e-1 4.585365480807e-2 3.408854799031e-2 5.463774282035e-3 3.913329688192e-2 5.129674235000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988963885962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853175538918e-1 5.187971171662e-1 4.355144536877e-1 7.403444866150e-1 4.468241715425e-1 5.021631514540e-1 1.843925774212e-1 5.063153852527e-1 4.663886778654e-2 3.369082853853e-2 5.845974108070e-3 3.544594636026e-2 4.767337213741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971832519593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592221595934e-1 5.443916005005e-1 4.290142272746e-1 6.902313974755e-1 4.361986584234e-1 5.399488303610e-1 1.954923057891e-1 4.964261137756e-1 5.143870467031e-2 4.285552446382e-2 7.769586361357e-3 3.278507265998e-2 4.605833824469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.895910358072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887492771574e-1 5.623415974088e-1 4.616371344100e-1 5.985734444893e-1 4.551829339167e-1 5.002599802751e-1 1.746672864888e-1 4.536615451760e-1 5.369907693582e-2 3.809609100910e-2 2.485422911748e-2 3.761273695401e-2 4.657502473340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917280834518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.202305932130e-1 5.950503619773e-1 3.921960863200e-1 6.060193840219e-1 4.501908382648e-1 5.092716380475e-1 2.316617029053e-1 4.628801635989e-1 5.424561739118e-2 5.229806126213e-2 4.822953740354e-2 4.598801265971e-2 4.901883745249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928314067957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370621439906e-1 5.976329210422e-1 4.560303519168e-1 6.186841638834e-1 4.676100918826e-1 4.686402857793e-1 1.796411372224e-1 5.029182395699e-1 4.685833784858e-2 3.689631373753e-2 2.319659200939e-2 4.327186462924e-2 4.987162444465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016976419971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878226961358e-1 5.151914641084e-1 4.909839163168e-1 7.524553335311e-1 4.836396661195e-1 4.681742998594e-1 2.001531110123e-1 4.571521851865e-1 4.641347445393e-2 3.331765005617e-2 9.215508168815e-3 2.967226038131e-2 4.278485464075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.894809730419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872357898675e-1 5.647840353655e-1 4.526249559632e-1 6.017283627457e-1 4.635462902794e-1 5.042349293187e-1 1.745700936147e-1 4.444786815579e-1 5.440948268434e-2 3.835852735923e-2 2.511170279193e-2 3.710710786552e-2 4.661977100600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024714972980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.418842693447e-1 5.706164894670e-1 4.901207602010e-1 7.598473216119e-1 5.402952628463e-1 4.825420605339e-1 1.573649783184e-1 4.058795157803e-1 5.050696427215e-2 4.460116542783e-2 1.435895142864e-2 2.293777153984e-2 4.375946220835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994859807276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.236175497553e-1 4.976193716245e-1 4.930941822409e-1 7.413275795810e-1 4.642219593946e-1 4.663691068811e-1 1.848883493511e-1 4.679159703574e-1 4.453189968763e-2 3.098052394496e-2 6.490371852581e-3 3.175830383482e-2 4.204463877059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989746261592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093953024135e-1 5.076595171784e-1 4.696411127315e-1 7.409222225868e-1 4.779465251939e-1 4.772402072055e-1 1.806454167359e-1 4.688760761869e-1 4.579095818079e-2 3.126512577894e-2 6.478067481512e-3 3.008686472127e-2 4.379886519736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006642303331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.260839535227e-1 5.901362818305e-1 4.879342719709e-1 7.060912203032e-1 5.249681284403e-1 4.900285652996e-1 1.713509749498e-1 4.238777930650e-1 5.202603519011e-2 4.709140035099e-2 1.679853397498e-2 2.553061254689e-2 4.472453188633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.894283321139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.448894850327e-1 5.834651327171e-1 4.241124509017e-1 5.974162553023e-1 4.492553263137e-1 5.043309460733e-1 2.220099024076e-1 4.412730277970e-1 5.380814628932e-2 4.434819592272e-2 4.010230340547e-2 4.222309014030e-2 4.704905883580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017180938732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.490753517302e-1 5.496828314609e-1 4.934072645208e-1 7.651774986290e-1 4.883740630806e-1 4.314302736968e-1 1.793580656606e-1 4.924906591427e-1 4.365654446746e-2 2.841243697911e-2 1.028821194346e-2 3.542216276323e-2 5.040557465671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964943652678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657948873542e-1 5.345248561251e-1 4.121583146269e-1 6.695020570915e-1 4.218527047206e-1 5.487316159195e-1 2.083353119590e-1 5.208855866327e-1 5.025579668335e-2 4.139471920068e-2 7.267855003860e-3 3.710855844825e-2 4.713138891209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.881973203098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.338527516035e-1 5.881703852125e-1 4.099635919142e-1 5.955655747618e-1 4.262216000461e-1 5.226786874542e-1 2.153495715588e-1 4.692209016551e-1 5.465580681765e-2 4.201556307569e-2 3.502237434637e-2 4.231936886323e-2 4.693702578880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921175357594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065286787208e-1 5.458610797538e-1 4.541519780676e-1 6.437703648910e-1 4.571672038734e-1 5.055037980231e-1 1.555077821644e-1 4.661504130141e-1 5.051150416884e-2 3.576531451333e-2 1.584751102569e-2 3.567679928719e-2 4.873293009102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009825070252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957298809011e-1 5.130388493445e-1 4.393214291566e-1 7.763860756483e-1 4.533252057551e-1 4.796316527520e-1 1.781567411293e-1 5.083079105742e-1 4.497231287108e-2 3.010105968140e-2 5.126589130096e-3 3.639070264931e-2 4.933666065852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982028114718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747815916862e-1 5.237138912724e-1 4.770054516263e-1 7.297367048227e-1 4.486445491643e-1 4.856915604824e-1 1.863321616107e-1 4.930891136038e-1 4.637080175605e-2 3.289529768257e-2 5.391675964761e-3 3.381089873154e-2 4.456441631477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921781620782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933559443998e-1 5.509165447962e-1 4.515115980919e-1 6.371034278553e-1 4.399731849357e-1 5.141420865153e-1 1.655849458122e-1 4.817308261251e-1 5.191510511808e-2 3.608808735361e-2 1.561986446448e-2 3.636453127989e-2 4.747547403469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996120198354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.434309280350e-1 5.807294695637e-1 4.853230104953e-1 7.103001044371e-1 5.265621070549e-1 4.834773609964e-1 1.620149760551e-1 4.216863529534e-1 5.085519946243e-2 4.577135977292e-2 1.613432588705e-2 2.506178390712e-2 4.477321973365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003748455739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124035847433e-1 5.015922185666e-1 4.957024253527e-1 7.522629760593e-1 4.620940542806e-1 4.599155992667e-1 1.884284970716e-1 4.754030852363e-1 4.397130703934e-2 2.877940163733e-2 6.880433300784e-3 3.249514075103e-2 4.381973243324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993578357395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010730539411e-1 5.102203303447e-1 4.600199762569e-1 7.433991386905e-1 4.626939973827e-1 4.919605163986e-1 1.818861321181e-1 4.785635291174e-1 4.698657858350e-2 3.631227755618e-2 5.716403205192e-3 3.037722055144e-2 4.436920324829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990635180133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746093784462e-1 5.414423951712e-1 4.617213277469e-1 7.286882816078e-1 4.997910123494e-1 5.061283399273e-1 1.661958299990e-1 4.400127126324e-1 5.345500483925e-2 3.900536396286e-2 8.605977274346e-3 2.717711959338e-2 4.380243658265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931021734363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.313494994873e-1 5.830484611052e-1 3.950111020845e-1 6.208008052967e-1 4.280029787953e-1 4.839668691430e-1 2.338414109761e-1 4.944087391450e-1 5.404564359732e-2 5.147943751021e-2 5.140310611068e-2 5.198193931756e-2 5.168174179429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933450817583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.395717255648e-1 5.972906426388e-1 4.886095114173e-1 6.421307428234e-1 4.681673961369e-1 4.128529820228e-1 1.791735705912e-1 5.038347014109e-1 4.560671689444e-2 3.569511878237e-2 2.661787169270e-2 4.320110252200e-2 5.069873508484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983380417620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532433303694e-1 5.434274538559e-1 4.460774775695e-1 7.032316182147e-1 4.353713036486e-1 5.281988485479e-1 2.010424759260e-1 4.956215468305e-1 5.208957548435e-2 4.113438212436e-2 7.871198774308e-3 3.168538101757e-2 4.438582525712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989709188528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.540854959287e-1 5.400624545548e-1 4.462073226640e-1 7.141173831063e-1 4.270066917039e-1 4.830518217743e-1 2.008430145400e-1 5.466218363979e-1 4.496395384313e-2 2.998413454597e-2 7.320382420201e-3 4.209178382821e-2 5.335291322090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998293897819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733061513997e-1 5.231236637586e-1 4.137993371911e-1 7.122523081789e-1 4.405432407022e-1 5.246483852829e-1 2.110126389497e-1 5.197154694931e-1 4.792497483764e-2 3.576368396822e-2 6.787963006548e-3 3.901779258396e-2 5.039828846682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979418160919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952086825835e-1 5.147667324914e-1 4.277959068951e-1 7.376046770386e-1 4.281689732952e-1 5.003663294065e-1 1.844950323749e-1 5.216969133179e-1 4.567153387610e-2 3.467283457507e-2 4.364233043594e-3 3.625360218213e-2 4.835270983884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004307036878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836706042617e-1 5.172737320172e-1 4.722355425796e-1 7.595122969425e-1 4.560868571334e-1 4.841597287011e-1 1.805666089474e-1 4.908461064146e-1 4.633339449133e-2 3.060163255666e-2 5.215688852051e-3 3.192681661668e-2 4.587802736374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983961999740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695760413224e-1 5.237996727958e-1 4.182867022052e-1 7.190022690051e-1 4.141654631228e-1 5.290199197292e-1 1.998962296712e-1 5.342261907858e-1 5.046974789300e-2 3.658527525825e-2 4.398515421230e-3 3.679023727733e-2 4.774573525297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991032154699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836251113660e-1 5.171653793299e-1 4.433343695909e-1 7.324746332176e-1 4.243331521912e-1 5.129348851284e-1 1.937562868744e-1 5.134057157058e-1 4.789158834916e-2 3.499553497406e-2 5.751195477269e-3 3.421341430664e-2 4.715088818740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980265397161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918441537048e-1 5.153036831820e-1 4.421879125678e-1 7.544187432830e-1 4.517410352610e-1 5.058236725290e-1 1.660608927792e-1 4.916113428198e-1 4.827379358609e-2 3.278652069711e-2 3.077113007351e-3 3.179830279160e-2 4.533823095209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988124893109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834164715789e-1 5.187452094464e-1 4.435238983248e-1 7.500916309992e-1 4.523255886023e-1 5.013819183883e-1 1.735872575943e-1 5.026399213928e-1 4.632836980218e-2 3.303147592678e-2 3.465368184078e-3 3.184312615049e-2 4.774465671887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010386537744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759199426392e-1 5.217213531241e-1 4.929333434457e-1 7.419824180472e-1 4.629345909951e-1 4.735197184304e-1 1.984058968429e-1 4.828951372108e-1 4.644996983139e-2 3.085984093236e-2 7.638986952397e-3 3.062582773509e-2 4.449951155748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972900760589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860171467853e-1 5.198039396594e-1 4.564619848339e-1 7.273110365946e-1 4.348895261710e-1 5.015245866198e-1 1.822730464112e-1 5.024518299101e-1 4.700446663891e-2 3.266498536383e-2 3.836601192500e-3 3.337565635499e-2 4.528595405307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013411419925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771109948933e-1 5.243675141093e-1 4.594453825724e-1 7.588831566508e-1 4.510355227637e-1 5.018944439642e-1 1.766103464506e-1 4.951735434761e-1 4.834551470115e-2 3.547335805956e-2 6.974546463981e-3 3.183486409415e-2 4.626223172622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.904922616446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.331174677356e-1 5.804721776735e-1 4.171753908723e-1 6.174629467327e-1 4.279321537844e-1 5.229015623866e-1 2.035984833597e-1 5.086246732799e-1 4.791770574126e-2 3.934827803308e-2 2.809953410435e-2 3.341965719268e-2 4.485258555057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972593256230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689381680295e-1 5.333672085966e-1 4.350262224376e-1 6.917692589195e-1 4.237634291934e-1 5.237425757477e-1 1.965111200885e-1 5.194615360159e-1 4.871380905204e-2 4.167761159953e-2 9.008485385426e-3 3.408133682507e-2 4.653249433908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980230630887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681156838476e-1 5.462021336105e-1 4.410642071939e-1 7.140582978180e-1 4.541994519955e-1 5.066670509540e-1 1.715104082266e-1 5.019662435152e-1 4.701421122071e-2 3.633495890204e-2 1.104361874058e-2 3.518555766104e-2 4.686880720116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938142709571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627064615303e-1 5.594099741700e-1 4.295478473658e-1 6.725688412645e-1 4.239445787981e-1 5.174902252568e-1 1.801175700594e-1 5.077334216739e-1 4.881330070735e-2 3.556977574694e-2 1.989737006304e-2 3.405213032585e-2 4.629121260933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990206849328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659007966536e-1 5.426984464925e-1 4.689466574959e-1 7.166729253982e-1 4.511947169450e-1 4.963263725066e-1 1.791325081585e-1 4.948625361875e-1 4.879662573041e-2 3.698263898463e-2 1.183279793941e-2 3.155316844517e-2 4.530665839035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981021501598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686505084189e-1 5.260087939822e-1 4.456272994243e-1 7.221620170417e-1 4.432609778782e-1 4.996583423204e-1 1.957379542591e-1 5.158988426442e-1 4.574213391913e-2 3.218189363330e-2 5.217635178619e-3 3.258006468856e-2 4.829503820934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986593039990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610408223760e-1 5.309153059693e-1 4.393979053125e-1 7.104472209775e-1 4.393898007033e-1 5.150627113598e-1 2.042807332842e-1 5.138693524576e-1 4.774677940715e-2 3.455444537800e-2 8.588336811915e-3 3.442218045359e-2 4.687744549945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985828688479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721765618556e-1 5.253366052861e-1 4.202216889227e-1 7.226117529668e-1 4.263419681396e-1 5.248888597640e-1 1.982751137527e-1 5.231695100800e-1 4.785439062163e-2 3.378479934269e-2 7.068519299138e-3 3.560797126004e-2 4.849094718784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982727001302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723507184057e-1 5.246352684858e-1 4.203665297128e-1 7.140992415596e-1 4.239907177072e-1 5.293938545421e-1 2.023762966788e-1 5.272394558763e-1 4.815840872925e-2 3.427457530794e-2 5.274035835920e-3 3.327791499175e-2 4.728998346889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992474782725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.618334488249e-1 5.277200762562e-1 4.619985599878e-1 7.495141465764e-1 4.439917168041e-1 4.969718629212e-1 1.898791525464e-1 4.994656526567e-1 4.750227757275e-2 3.118032550194e-2 5.662945470607e-3 3.085002173435e-2 4.590459587116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982122843213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822530922119e-1 5.188651965026e-1 4.447560837178e-1 7.527214116337e-1 4.312186601740e-1 5.090326980747e-1 1.770754238075e-1 5.057480797722e-1 4.784102907802e-2 3.106679304785e-2 2.750113339850e-3 3.250209148945e-2 4.629217036374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976154080831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773269435910e-1 5.231892330702e-1 4.301101144904e-1 7.060528932572e-1 4.265747389432e-1 5.252582900728e-1 1.964505603828e-1 5.208664107622e-1 4.854883363750e-2 3.489737723853e-2 6.349924237023e-3 3.362821376813e-2 4.690054737974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989449233095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833924415976e-1 5.199440484396e-1 4.367111200226e-1 7.349254423902e-1 4.221211744262e-1 5.086958034237e-1 1.858961356632e-1 5.291416122974e-1 4.688167148211e-2 3.264307287023e-2 6.105234458695e-3 3.454151459845e-2 4.844996142505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994703722814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591728553477e-1 5.333340063119e-1 4.374602472841e-1 7.127113971439e-1 4.272135785142e-1 5.214648609632e-1 2.052745201644e-1 5.239813404543e-1 4.856826876974e-2 3.627136411341e-2 8.251091458372e-3 3.313438388492e-2 4.786580840370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971639682204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737896575717e-1 5.288673443325e-1 4.162672437971e-1 6.846739091415e-1 4.238273630785e-1 5.330350962688e-1 2.053528656685e-1 5.306674931731e-1 4.737484444003e-2 3.538748496287e-2 8.391585962500e-3 3.581946568434e-2 4.818532812249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992129818900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775242260090e-1 5.221614937428e-1 4.325761102665e-1 7.353085216639e-1 4.280128082149e-1 5.164407094049e-1 1.898870168619e-1 5.212155070011e-1 4.789575505819e-2 3.133271434862e-2 5.839663979724e-3 3.558046112641e-2 4.835483122159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963954396000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671986421467e-1 5.392714522924e-1 4.402443990162e-1 6.884439491053e-1 4.346841143269e-1 5.149293473433e-1 1.917893582994e-1 5.120033951707e-1 4.888363347850e-2 3.588738836412e-2 1.166917099791e-2 3.326082749806e-2 4.568871796061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989046324917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875876646011e-1 5.151654956694e-1 4.547781338535e-1 7.390796452672e-1 4.496702101991e-1 4.901981836894e-1 1.865622334257e-1 5.032108604291e-1 4.571079621328e-2 3.239132349849e-2 5.724125207719e-3 3.196326191899e-2 4.700439094428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962669779961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.333861853659e-1 5.591575840441e-1 4.348592071672e-1 6.736542294288e-1 4.262108853168e-1 5.213023767437e-1 2.055126113376e-1 5.273978548799e-1 4.828719620524e-2 3.683775552907e-2 1.297054479011e-2 3.541630465583e-2 4.767704449611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967418412223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.491866175149e-1 5.495680159649e-1 4.132450268559e-1 6.980743566098e-1 4.108234587336e-1 5.301663955901e-1 2.028711547736e-1 5.336013117682e-1 4.828413559049e-2 3.372447993812e-2 1.381261023928e-2 3.648874185043e-2 4.757210679340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994640871628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922029718206e-1 5.154181858922e-1 4.318031955744e-1 7.376597311832e-1 4.296285555119e-1 5.095336451398e-1 1.901363096580e-1 5.189603941095e-1 4.710389954233e-2 3.259883343439e-2 8.219246757361e-3 3.365676602608e-2 4.771913697806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023335102545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723965683010e-1 5.255856306077e-1 5.161019745497e-1 7.395226304330e-1 4.721775946953e-1 4.607812081422e-1 1.946524382484e-1 4.790896265060e-1 4.621354588249e-2 3.133350424155e-2 8.923969465403e-3 3.151362182301e-2 4.504278964960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979777283822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943939593936e-1 5.122621083339e-1 4.549951908569e-1 7.632396311606e-1 4.305824782388e-1 4.985604451935e-1 1.704694864682e-1 4.963190146508e-1 4.775152903135e-2 3.169812463530e-2 2.855471104511e-3 3.214425704942e-2 4.450558770518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976456273265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892469294442e-1 5.170175420539e-1 4.431897187688e-1 7.194967485631e-1 4.270654970271e-1 5.142217714635e-1 1.842911689427e-1 5.130654102469e-1 4.842489497360e-2 3.494756578525e-2 5.867552502630e-3 3.366092128130e-2 4.596055221171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986139229916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814344588929e-1 5.202704210692e-1 4.406845475121e-1 7.210313674095e-1 4.314956045524e-1 5.102348666457e-1 1.977718696035e-1 5.183700766738e-1 4.727983343981e-2 3.260463277498e-2 5.128075510318e-3 3.286620611321e-2 4.696726971874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976275226561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598678158317e-1 5.430212108577e-1 4.278056681291e-1 7.034954246567e-1 4.266801913778e-1 5.217456504496e-1 1.945320973151e-1 5.219788196416e-1 4.746648973952e-2 3.721549496806e-2 1.140861828879e-2 3.307305166702e-2 4.798469363793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940055875178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.463394176474e-1 5.591750591523e-1 4.077593011306e-1 6.603213688242e-1 4.240490001395e-1 5.325373548285e-1 2.042405179064e-1 5.240100318373e-1 4.745932034678e-2 3.512353684127e-2 1.550350871951e-2 3.633502958990e-2 4.720242821443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994325523803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668749891996e-1 5.341679420607e-1 4.351471172316e-1 7.325076730338e-1 4.331701973194e-1 5.100858240667e-1 1.838476844014e-1 5.235829485486e-1 4.737524883251e-2 3.262479016717e-2 9.489240138628e-3 3.675438115527e-2 4.869748764723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970043051769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648370991702e-1 5.358470292768e-1 4.361733732805e-1 6.885406759611e-1 4.229306135140e-1 5.198369452239e-1 2.016431048555e-1 5.252288354296e-1 4.862843508104e-2 3.471334387905e-2 1.080055732378e-2 3.395131449143e-2 4.691172428163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992255776432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743323204594e-1 5.214486440069e-1 4.411057535214e-1 7.372914678016e-1 4.583220272412e-1 4.988972297197e-1 1.940127599214e-1 5.055003685819e-1 4.532069483284e-2 3.128113356280e-2 5.467726600278e-3 3.113303524057e-2 4.814261494203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983190750406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.537858289008e-1 5.389744408251e-1 4.315799588633e-1 6.976489385973e-1 4.379835865387e-1 5.209004801940e-1 2.052102276692e-1 5.201191890421e-1 4.783530113261e-2 3.462029573183e-2 9.812757528949e-3 3.655129967839e-2 4.816844570399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991812610608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687851716519e-1 5.283444732132e-1 4.187157777489e-1 7.257573948700e-1 4.281463309488e-1 5.266395413536e-1 1.962306205635e-1 5.268131193342e-1 4.803126485112e-2 3.288372906619e-2 7.112779920290e-3 3.580519833272e-2 4.854720875390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979905228042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625300153904e-1 5.296868888708e-1 4.102664374171e-1 7.078447035996e-1 4.326279019309e-1 5.350996113213e-1 2.058425514343e-1 5.266784087844e-1 4.739080320011e-2 3.411812661557e-2 4.350420037775e-3 3.492929280732e-2 4.854006663243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961355776337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.162418674569e-1 5.841963951392e-1 4.285227091383e-1 6.598326370615e-1 4.196085815731e-1 5.229784350225e-1 2.034424092638e-1 5.382472323211e-1 4.702833373863e-2 3.734601349167e-2 1.917291281835e-2 3.588678966184e-2 4.885145965036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018146481518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.326983335939e-1 5.406356838026e-1 4.544071511365e-1 7.260414655716e-1 4.426992559237e-1 5.195471871106e-1 2.160060147254e-1 5.102827889651e-1 5.074198833120e-2 3.627336130720e-2 7.951135526581e-3 3.434770657418e-2 4.651440894977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992944265787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.443076898881e-1 5.345418664525e-1 4.515483500236e-1 6.915033001366e-1 4.007704743416e-1 5.280926164846e-1 2.250405308056e-1 5.449940845018e-1 4.986625958396e-2 3.437933813507e-2 6.053779433056e-3 3.447558810038e-2 4.737038790023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982372471361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679100091083e-1 5.251317339975e-1 4.282410479779e-1 7.404744881527e-1 4.219607969630e-1 5.178756973894e-1 1.840204435609e-1 5.301165805725e-1 4.689529059812e-2 3.388005638590e-2 2.083165102229e-3 3.484050650841e-2 4.894265504417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993567656616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951948886360e-1 5.144860520143e-1 4.885768942491e-1 7.343077000807e-1 4.376316602775e-1 4.750828366371e-1 1.859624148222e-1 5.023719998767e-1 4.606337906815e-2 2.892913964866e-2 6.367864000055e-3 3.259281075519e-2 4.600001655012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989216477387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905510940825e-1 5.156353995877e-1 4.472076371525e-1 7.238899037400e-1 4.291230648643e-1 5.090696305399e-1 1.903863114939e-1 5.129524003711e-1 4.840100395884e-2 3.457608056706e-2 6.966714571829e-3 3.385070346399e-2 4.660653299326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985745989748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701357674372e-1 5.229724790454e-1 4.245881498031e-1 7.454564477824e-1 4.322037046243e-1 5.275775555143e-1 1.793568126847e-1 5.159690664418e-1 4.944088388612e-2 3.535780550867e-2 1.752446588188e-3 3.382781674513e-2 4.710705368716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005135764292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770108727947e-1 5.175076704529e-1 4.722574775604e-1 7.324971648839e-1 4.420936794666e-1 4.925282147912e-1 2.036767224288e-1 5.053048965962e-1 4.722537894836e-2 3.014542262007e-2 6.589273334612e-3 3.296062058036e-2 4.533836983404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993208638713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641881928205e-1 5.319485825652e-1 4.519566038814e-1 7.202931741821e-1 4.388694361685e-1 5.047633429427e-1 1.983251874910e-1 5.117666666362e-1 4.684912928195e-2 3.376598262446e-2 8.836462432978e-3 3.428674729627e-2 4.735913038989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983869672963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759124964001e-1 5.226316755625e-1 4.437950689269e-1 7.201981018532e-1 4.421889305243e-1 5.092005356728e-1 1.938964818605e-1 5.106925735145e-1 4.681966145934e-2 3.294930821313e-2 5.765546054184e-3 3.196730352958e-2 4.785198939174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982198444860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662185568676e-1 5.259487506579e-1 4.268444875948e-1 7.387778357454e-1 4.201706563092e-1 5.269244182798e-1 1.842041444792e-1 5.263397510249e-1 4.891210250730e-2 3.434005382321e-2 1.690307503095e-3 3.440556327533e-2 4.742181679268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983787895445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821176427849e-1 5.185309804611e-1 4.360185174378e-1 7.582487788708e-1 4.422876609658e-1 4.985297991746e-1 1.714174106683e-1 5.152022763896e-1 4.527337501548e-2 3.157639817511e-2 1.975723051029e-3 3.366854498036e-2 4.894078747026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939931356772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.260666376860e-1 5.716717808200e-1 4.171404640192e-1 6.590243587445e-1 4.152523015358e-1 5.305289366673e-1 2.093275741629e-1 5.276509308077e-1 4.802324032985e-2 3.438346411934e-2 1.811825603897e-2 3.588513222922e-2 4.685827961157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979634961523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075637193006e-1 5.777010423717e-1 4.420800495861e-1 6.798902160074e-1 4.134824031067e-1 5.276827195925e-1 2.137990378988e-1 5.321060769119e-1 4.907147280236e-2 3.683822130213e-2 1.637242041858e-2 3.536180195450e-2 4.768578026934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997126414474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626804947277e-1 5.265648132601e-1 4.409090684072e-1 6.987957642255e-1 4.239728574010e-1 5.276044926191e-1 2.194161321901e-1 5.249877676836e-1 4.993277121135e-2 3.477881575628e-2 7.734874533861e-3 3.367684690130e-2 4.607171555720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984057486392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790992754748e-1 5.196192008237e-1 4.343926074403e-1 7.527193010640e-1 4.327797864760e-1 5.071951654151e-1 1.736096472148e-1 5.210158193415e-1 4.602226299858e-2 3.276329995366e-2 1.981306594553e-3 3.400739126430e-2 4.885242233083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986955847777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001543966639e-1 5.098339383742e-1 4.905854025179e-1 7.563099602615e-1 4.345683875361e-1 4.680211551129e-1 1.713176199617e-1 4.995444542282e-1 4.500683886053e-2 2.749290885434e-2 5.521678785656e-3 3.222214260982e-2 4.637696400992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994499285868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965174198972e-1 5.123330023100e-1 4.601348810790e-1 7.405518943721e-1 4.418562637686e-1 4.973657961752e-1 1.816697969934e-1 5.004661163493e-1 4.744481453682e-2 3.153426940015e-2 5.656583417333e-3 3.218535567380e-2 4.678309189512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987403857853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779926589017e-1 5.203930922658e-1 4.399308756463e-1 7.446098463935e-1 4.318865561536e-1 5.165914905627e-1 1.746798143296e-1 5.156514790186e-1 4.877872097336e-2 3.402747636001e-2 1.644265475943e-3 3.433612507703e-2 4.688145669510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008064204147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834127190011e-1 5.127711961511e-1 4.763292693853e-1 7.423090287848e-1 4.407646213177e-1 4.876771964821e-1 2.013878790182e-1 5.029735085641e-1 4.689915505674e-2 2.962599874329e-2 6.267718833932e-3 3.242109280470e-2 4.522482000369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931851725746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.139953263378e-1 5.831350062153e-1 4.193527302936e-1 6.488449918439e-1 4.101183074778e-1 5.317850243568e-1 2.060705176513e-1 5.315456359297e-1 4.819247658337e-2 3.569945319922e-2 1.964197982454e-2 3.621821452173e-2 4.725206151107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991410437865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949515933603e-1 5.133601177525e-1 4.568535489382e-1 7.307533297435e-1 4.340303992928e-1 5.018405179840e-1 1.840395242659e-1 5.089552087217e-1 4.739068355558e-2 3.252728927097e-2 6.133358425963e-3 3.308994531782e-2 4.748492123528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985184410886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691789128661e-1 5.243868326258e-1 4.277833207434e-1 7.393283149349e-1 4.284141836789e-1 5.263574175817e-1 1.828460671302e-1 5.203970269453e-1 4.902595628587e-2 3.403647473308e-2 1.649284247979e-3 3.477230782864e-2 4.700831128436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985609780934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691627001685e-1 5.236867763136e-1 4.314073733220e-1 7.453206301054e-1 4.282019171640e-1 5.126175566015e-1 1.842014119659e-1 5.266914446695e-1 4.647645685229e-2 3.266288970153e-2 2.009664536922e-3 3.397187474588e-2 4.919908478649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991539791353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709126020804e-1 5.268343589325e-1 4.500828142900e-1 7.202099897224e-1 4.356563198138e-1 5.095162174675e-1 1.953325198679e-1 5.133059804440e-1 4.772700470141e-2 3.455229903486e-2 6.932306428783e-3 3.373924479458e-2 4.673813377544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983871265293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.239080190523e-1 5.638286826430e-1 4.456479144770e-1 6.926414856186e-1 4.252379687026e-1 5.199691295240e-1 2.087259938531e-1 5.231396847097e-1 4.873526520285e-2 3.532964389427e-2 1.402226405474e-2 3.510950730718e-2 4.757570625405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993890982057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687604085589e-1 5.251336130352e-1 4.490922993053e-1 7.022309668743e-1 4.305269187638e-1 5.177066676798e-1 2.088943714608e-1 5.211581005815e-1 4.878590230163e-2 3.415625292607e-2 6.768056291306e-3 3.450977642766e-2 4.616764785118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988183151837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778062989566e-1 5.176632835845e-1 4.361886920215e-1 7.690589849418e-1 4.356785559801e-1 5.016586124873e-1 1.750645527398e-1 5.140458165432e-1 4.644589089877e-2 3.105346563247e-2 2.244874153645e-3 3.338644648309e-2 4.788767741404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994079918290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709264704606e-1 5.243913355544e-1 4.659976790991e-1 7.403907601642e-1 4.401272594559e-1 4.958257323980e-1 1.885536100844e-1 5.066222906811e-1 4.683650661077e-2 2.957032701064e-2 5.506859426243e-3 3.261953517988e-2 4.671155216497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984174290165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847884568095e-1 5.188684901800e-1 4.440349388084e-1 7.340176177770e-1 4.448737458829e-1 5.022950437206e-1 1.836461871942e-1 5.099337784753e-1 4.639084161517e-2 3.139613046922e-2 4.840636582623e-3 3.175416449136e-2 4.733425815888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987564510751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750664669228e-1 5.220820354304e-1 4.469349638771e-1 7.485850811141e-1 4.297722182870e-1 5.065726413920e-1 1.751464500322e-1 5.179732694899e-1 4.715826783461e-2 3.225459602919e-2 1.989118360242e-3 3.675040057030e-2 4.727900141070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011988858337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760895890575e-1 5.151384999993e-1 4.379478338501e-1 7.491999734754e-1 4.488742488374e-1 5.021202237572e-1 1.981721224804e-1 5.176129334189e-1 4.618828127658e-2 3.230013874137e-2 4.123713807547e-3 3.551085823482e-2 4.871044140005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981462019426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646878739307e-1 5.279541064314e-1 4.206406953646e-1 7.051397660991e-1 4.197021351103e-1 5.298520926381e-1 2.099025550913e-1 5.334005345043e-1 4.670689460554e-2 3.481862921065e-2 5.569381668944e-3 3.451752458102e-2 4.856983018992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985138768724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586498156536e-1 5.294021001161e-1 4.280723447589e-1 7.251683797828e-1 4.139627426266e-1 5.255654529320e-1 1.968198557335e-1 5.392086081481e-1 4.810077081794e-2 3.316300659597e-2 3.123580843310e-3 3.470863603249e-2 4.919347468266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989715418479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.571841398420e-1 5.282691489907e-1 4.284071486115e-1 7.366961523975e-1 4.206613613105e-1 5.319624620296e-1 1.898279797971e-1 5.261170665970e-1 5.005307905725e-2 3.551980482371e-2 1.684189048881e-3 3.609983919601e-2 4.723304677720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982183996020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896106490046e-1 5.152061270254e-1 4.486313267397e-1 7.596010302472e-1 4.388953726310e-1 4.751152276101e-1 1.688938732451e-1 5.244153443338e-1 4.301426178742e-2 2.937231318177e-2 2.185821732965e-3 3.629786532473e-2 5.094478315575e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.226925620546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.949723029183e0 -9.878176571199e-3 1.659123253466e0 1.236132015313e0 1.719581932442e0 -1.273551883290e-1 -6.790905653736e-2 -1.434213777185e-1 8.606562520326e-4 3.221046981689e-3 4.371592740539e-3 1.973884567139e-3 5.020087570406e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.245576938388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.028721392751e0 -6.013277288056e-2 1.636423313017e0 1.398277875604e0 1.589443887764e0 -1.369280622101e-1 -8.357855201270e-2 -1.328981456322e-1 4.043992771850e-4 1.572734811040e-3 1.668252833834e-3 1.971137872142e-3 6.314771932724e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.207916290058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.027485643694e0 -5.888008913967e-2 1.609049680541e0 1.374889906592e0 1.593461207311e0 -1.333692723034e-1 -8.049221600812e-2 -1.303463464681e-1 4.520442520765e-4 1.616325618391e-3 1.676429343431e-3 1.834463900067e-3 5.385127249568e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.222893072959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.971492660733e0 -1.825248467937e-2 1.582093652868e0 1.405175052529e0 1.608242447781e0 -1.238535147179e-1 -8.413842970828e-2 -1.260469630502e-1 7.045979726807e-4 2.529523744569e-3 1.410868752761e-3 2.848027774656e-3 6.876329595913e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.200178034892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.017439374017e0 -5.084569028503e-2 1.567215438455e0 1.442944810092e0 1.558896104892e0 -1.284218888946e-1 -8.639422104745e-2 -1.263371453437e-1 5.057586855600e-4 1.985659463536e-3 7.656830470464e-4 1.954696972510e-3 4.694548375705e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.288753225245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.006729192114e0 -4.409908171364e-2 1.586656692799e0 1.475633453976e0 1.621548402190e0 -1.337334817968e-1 -9.295874492993e-2 -1.372865352215e-1 5.472277041409e-4 2.304530062379e-3 6.268860569767e-4 2.213180778720e-3 5.715032251395e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.176536380576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.612454117628e0 1.880937122448e-1 1.465242720529e0 1.268970826700e0 1.747045741532e0 -3.296793051008e-2 -3.017035735192e-2 -7.728398890882e-2 4.548940687131e-3 1.156201345294e-2 7.693376316005e-3 7.988723222692e-3 3.358485032910e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.187483556291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.657597319562e0 1.632972769473e-1 1.787005195464e0 1.365568579111e0 1.374941299305e0 -9.808440739243e-2 -6.771902358002e-2 -2.959155387260e-2 3.739282079333e-3 8.911126656522e-3 6.332055263701e-3 1.175791946137e-2 3.728487285860e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.145748591698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.552220208673e0 2.212773108783e-1 1.440363428043e0 1.240647743377e0 1.733250018557e0 -3.853707379442e-3 -1.419821705254e-2 -6.265433503352e-2 5.192773613926e-3 1.243240223468e-2 8.998601467970e-3 8.117690471941e-3 3.954673846567e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.198597638387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.705640130730e0 1.404581653302e-1 1.717504074002e0 1.585021317567e0 1.264671865484e0 -9.515837178893e-2 -1.262947821835e-1 -2.634332079538e-2 3.545693275418e-3 9.774761814838e-3 4.008437833473e-3 1.227714293567e-2 3.492524181428e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.199606433917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.691264053554e0 1.450712580072e-1 1.708158137642e0 1.441753312183e0 1.408849386757e0 -9.551172635842e-2 -9.025739549463e-2 -4.391700409360e-2 3.731880310775e-3 9.674370594714e-3 5.464460591385e-3 1.153606422966e-2 3.789635994481e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.172651512327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.606875298186e0 1.924009908995e-1 1.765792736316e0 1.121695372521e0 1.553639489878e0 -7.190448098116e-2 2.108488449188e-3 -3.288807994011e-2 3.454515016239e-3 7.666315921719e-3 9.572476338282e-3 1.003383698779e-2 4.204552735530e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.927193727738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.129643470953e0 4.399117644693e-1 1.566087339698e0 1.214989703523e0 1.171354497200e0 6.384310975442e-2 7.528069776862e-2 2.036666212970e-1 8.006505451418e-3 1.052714168515e-2 2.053917385248e-2 1.419465028337e-2 9.149051803361e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.047990930822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.326777673586e0 3.398855998127e-1 1.662276466254e0 1.187653563791e0 1.376747507392e0 -1.491529001595e-2 4.610136775053e-2 7.515338079346e-2 5.015145423055e-3 1.019602493141e-2 1.384093442070e-2 1.308032661468e-2 6.178230068508e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.220272984320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.792026933086e0 9.081816492434e-2 1.586860831778e0 1.425713605271e0 1.585772154964e0 -9.275167009622e-2 -1.017434927353e-1 -9.243520675710e-2 2.386806762105e-3 7.065816537814e-3 4.475334667864e-3 9.252906534001e-3 2.830799383647e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.229774040459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.819664620106e0 7.332422143068e-2 1.660392670082e0 1.397382673436e0 1.560912870135e0 -1.084891474383e-1 -9.819383045631e-2 -9.901815660273e-2 2.587205980291e-3 8.097208012552e-3 4.511284384875e-3 6.571319367766e-3 2.031102021258e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.223994352438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.821670367821e0 7.431592535923e-2 1.587517144568e0 1.490818072150e0 1.530531371255e0 -9.941136388551e-2 -1.134541149223e-1 -9.156118460980e-2 2.597542912673e-3 8.218062964285e-3 3.415530087543e-3 7.079431040562e-3 2.257567698420e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.152711036153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.548487819297e0 2.216425943115e-1 1.704384149654e0 1.192366250434e0 1.503066628369e0 -5.429993653971e-2 -1.127874634728e-3 -1.128946967535e-3 4.182195244388e-3 8.490984468596e-3 1.090728554900e-2 1.078460955068e-2 4.955277415846e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.181870312119e-2" y3="-5.189703449549e-2" z3="-2.828337584559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.128718208743e0" y3="6.403533705860e-1" z3="-4.816700324869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.010331173770e0" y3="2.115618577900e0" z3="4.791317373992e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.789573117383e-1" y3="2.797522997882e0" z3="2.734735814060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477791874100e0" y3="-7.257840794463e-2" z3="3.175930109616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.370240653729e0" y3="5.848528366824e-1" z3="2.888744288832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.331376451032e0" y3="2.086159174953e0" z3="2.600868733475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.597579639394e0" y3="2.835269713614e0" z3="2.819801150064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940479967953e0" y3="-4.222807900844e-2" z3="-2.308075465562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706227290823e0" y3="6.771038506072e-1" z3="2.446855107837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.770277363141e0" y3="2.158528549121e0" z3="1.656542220851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968970708503e0" y3="2.895652865715e0" z3="2.470836583986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404996705879e0" y3="-4.612900692809e-2" z3="-3.074433379616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207058374462e0" y3="6.683660479027e-1" z3="-5.422299845307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.238776162735e0" y3="2.149059305022e0" z3="1.153563244335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.531420857648e0" y3="2.796192959848e0" z3="3.287345791264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838749288224e0" y3="-7.823469170900e-2" z3="3.174491599899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.713663295864e0" y3="6.245605710081e-1" z3="2.709576963632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623705538243e0" y3="2.123075447005e0" z3="2.614526880540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.905593774038e0" y3="2.820734238338e0" z3="2.145492260694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227802344871e1" y3="-8.041716302753e-2" z3="-1.178326544692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107406799517e1" y3="6.469605848085e-1" z3="2.689703739168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115036885816e1" y3="2.140761355365e0" z3="1.917082467583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222051520347e1" y3="2.774718408340e0" z3="2.841820560072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474960751135e1" y3="-1.832620372969e-2" z3="-5.143052154927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352563341177e1" y3="6.862990652599e-1" z3="-3.191655313150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347295940482e1" y3="2.121455243534e0" z3="3.024374075282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469178772224e1" y3="2.886206720119e0" z3="2.277364624432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724353973100e1" y3="2.915191234923e-2" z3="1.054345395068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601756859729e1" y3="7.696949351970e-1" z3="1.456894398296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.584440081480e1" y3="2.258077843543e0" z3="3.071654164429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720016187084e1" y3="2.818311809949e0" z3="1.825613231340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978603599633e1" y3="-1.436091946222e-2" z3="-1.747914560648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851757542580e1" y3="7.596206162489e-1" z3="2.613020752639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847128025306e1" y3="2.164571788589e0" z3="1.813535386132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956087633776e1" y3="3.008018692043e0" z3="4.269798724578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.653224536920e-2" y3="4.219153978161e0" z3="1.098951760559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257536066389e0" y3="4.962930198935e0" z3="9.534662112356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193862409972e0" y3="6.406741636440e0" z3="1.952651783105e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.916346465522e-3" y3="7.095002569492e0" z3="-3.798933192498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.440979859143e0" y3="4.252523685163e0" z3="-7.306178709275e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217354350530e0" y3="4.933024633101e0" z3="-2.243267194364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254281880349e0" y3="6.397438853795e0" z3="-5.904605830368e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461759117540e0" y3="7.077299518245e0" z3="3.177522524660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898302788618e0" y3="4.377078494008e0" z3="2.599884232000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645563087651e0" y3="5.031238345990e0" z3="-2.168692588699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.670202969549e0" y3="6.409990691514e0" z3="2.306868366008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886112333233e0" y3="7.035309733078e0" z3="3.323741187059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.328856585572e0" y3="4.223102991104e0" z3="1.536354042051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.110813060168e0" y3="4.974508756373e0" z3="1.172805559250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120713895051e0" y3="6.389958385669e0" z3="1.352602392230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367290114842e0" y3="7.119314549979e0" z3="-3.502870376146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817026355927e0" y3="4.234051272674e0" z3="-1.086449871752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573802415989e0" y3="4.925479293611e0" z3="-2.756202098063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630235928226e0" y3="6.366668888093e0" z3="-3.733290184117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857924700919e0" y3="7.023578776533e0" z3="3.559692902756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228562841482e1" y3="4.259098135012e0" z3="2.249780621185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108043682827e1" y3="4.953588417249e0" z3="-1.444477363099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102526318127e1" y3="6.358089706342e0" z3="2.147960777955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224901283681e1" y3="7.076887779468e0" z3="2.426786955055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466916770006e1" y3="4.337814267525e0" z3="2.572239407170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346270384515e1" y3="4.977080966132e0" z3="1.880972612684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346414121879e1" y3="6.378976000343e0" z3="1.628928456577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477299528293e1" y3="7.070647893536e0" z3="-3.024119537774e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722709134917e1" y3="4.257930325698e0" z3="-2.101044544120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595471037138e1" y3="4.936736675070e0" z3="-3.886262354994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600632520977e1" y3="6.441724838583e0" z3="-7.730996111530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729476712154e1" y3="7.201513198941e0" z3="1.895573397967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959227781358e1" y3="4.395048031805e0" z3="2.550401250093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840567814230e1" y3="5.047635041310e0" z3="-3.740153014039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838247334867e1" y3="6.632369626887e0" z3="1.205749432156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.974523579433e1" y3="7.123751549618e0" z3="2.894057686202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.001765449109e-1" y3="8.473531371723e0" z3="3.227876021334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.266174991675e0" y3="9.207907317785e0" z3="2.210703474372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227435802199e0" y3="1.064035685954e1" z3="2.094283748663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.120280368884e-2" y3="1.145422107787e1" z3="2.410290723430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480929819277e0" y3="8.480681527519e0" z3="5.405037419087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.132807057627e0" y3="9.287155046765e0" z3="5.871544234824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.152011097617e0" y3="1.068687099620e1" z3="2.480739424679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390650340327e0" y3="1.140246332302e1" z3="-4.172779703500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.872819744419e0" y3="8.478704338278e0" z3="6.485215092066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674044313780e0" y3="9.264097815144e0" z3="3.580526673128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.664515869516e0" y3="1.065078733151e1" z3="-3.576718539958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937975108778e0" y3="1.138810295527e1" z3="-3.118826597264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412532395003e0" y3="8.480946612566e0" z3="3.572979846236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.234998933530e0" y3="9.282263252720e0" z3="6.094146536537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183248722570e0" y3="1.074351298816e1" z3="3.464961774922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359162029903e0" y3="1.145439516232e1" z3="2.016537278502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.915492535570e0" y3="8.469158694225e0" z3="8.468202073654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602589594176e0" y3="9.221071231346e0" z3="8.626291712751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.559473753061e0" y3="1.070098451955e1" z3="2.098207779008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.802820074435e0" y3="1.137659272851e1" z3="2.249983521471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232415632528e1" y3="8.491865377512e0" z3="1.221371353965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110443903992e1" y3="9.272757218157e0" z3="3.404577141443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107206915378e1" y3="1.064742231466e1" z3="-4.013091234064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232935706141e1" y3="1.141823085410e1" z3="-7.376184287146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484580819286e1" y3="8.439805495448e0" z3="3.010777975885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359873603219e1" y3="9.260470826701e0" z3="6.619679201876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358817477124e1" y3="1.069945515889e1" z3="2.634976928594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480298248032e1" y3="1.149550969080e1" z3="2.518394606047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717289687787e1" y3="8.645171794283e0" z3="3.132500577850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599753031092e1" y3="9.270636040563e0" z3="1.890475126466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595580816889e1" y3="1.071697419741e1" z3="1.590699112912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718221434094e1" y3="1.138179570253e1" z3="6.382755041678e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968471901782e1" y3="8.523283491251e0" z3="1.838357737057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841369053390e1" y3="9.230042227936e0" z3="1.809340831183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843119223577e1" y3="1.063271453732e1" z3="-2.891491543795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966522765439e1" y3="1.134394567713e1" z3="-3.249250018949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246870338619e-4" y3="1.279753566844e1" z3="1.171491081377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.253901826421e0" y3="1.352607482348e1" z3="-1.113025351409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.276945138312e0" y3="1.493684211790e1" z3="2.315170806816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.526078349293e-2" y3="1.562473395630e1" z3="4.699738033975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464920313625e0" y3="1.278595463832e1" z3="2.222414298222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238249669848e0" y3="1.351206997929e1" z3="2.388311791936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227308179639e0" y3="1.493682290675e1" z3="1.455298956596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480697976347e0" y3="1.563227410840e1" z3="2.977256666888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.889332327024e0" y3="1.287238140120e1" z3="-2.015846955824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677953826131e0" y3="1.353183378286e1" z3="2.931074002107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689508524639e0" y3="1.493830195198e1" z3="3.614203722404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.878626141900e0" y3="1.561843956317e1" z3="2.612113209447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395355285545e0" y3="1.281750236032e1" z3="3.867914973966e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143721342994e0" y3="1.353662937188e1" z3="-2.114907865069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132002292126e0" y3="1.492794191427e1" z3="1.685363442384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.356718802485e0" y3="1.560130601200e1" z3="3.119142995690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.784158984552e0" y3="1.279617289015e1" z3="2.738437463503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613461845394e0" y3="1.350879836537e1" z3="2.237127616838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590871569582e0" y3="1.492022030240e1" z3="3.461528035184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821045079659e0" y3="1.563028098452e1" z3="2.700453436568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223625785375e1" y3="1.283984333146e1" z3="-1.243707616413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104808623510e1" y3="1.351959383444e1" z3="2.833927993337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104125593209e1" y3="1.493241817930e1" z3="3.168382334510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223159523277e1" y3="1.558893492342e1" z3="2.868159506171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480600416133e1" y3="1.283952723338e1" z3="-3.583438310655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351892357977e1" y3="1.353649806211e1" z3="-2.477405536874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350614108005e1" y3="1.493640110627e1" z3="1.816002016133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477851007171e1" y3="1.561513930488e1" z3="2.474893678224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721368390007e1" y3="1.281898632446e1" z3="2.374942307823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602068931623e1" y3="1.354096106524e1" z3="1.982695306011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599092484533e1" y3="1.495479097163e1" z3="3.450636958715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721751575418e1" y3="1.563967909821e1" z3="2.800247145619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961400699696e1" y3="1.283844294421e1" z3="-1.424500361714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843685331884e1" y3="1.353712445507e1" z3="2.944587895082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841858028196e1" y3="1.493317433542e1" z3="3.300462413237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959485586584e1" y3="1.562481822470e1" z3="2.227978110614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.159350890714e-2" y3="1.703523332200e1" z3="2.217732968575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254076910105e0" y3="1.772114007800e1" z3="3.372848233820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244516033025e0" y3="1.904914802492e1" z3="5.423257449146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.897896333439e-2" y3="1.978012637650e1" z3="-2.652001487181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.421161069064e0" y3="1.697743975746e1" z3="-5.975370299532e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168980336124e0" y3="1.768405190112e1" z3="-2.164050149599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225417811818e0" y3="1.906294977324e1" z3="-3.728250038099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471250410793e0" y3="1.983098180366e1" z3="-2.196103010197e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898744687423e0" y3="1.700880198011e1" z3="3.134430118438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680537782633e0" y3="1.766718337518e1" z3="1.342772140680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.671750182829e0" y3="1.907400129836e1" z3="-4.804054141573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950494584479e0" y3="1.980433119829e1" z3="-3.873275210894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.320008838099e0" y3="1.698234744173e1" z3="2.172285203977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123264474621e0" y3="1.769525998208e1" z3="2.909431711885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127128567096e0" y3="1.901630214262e1" z3="1.350406725106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367556478826e0" y3="1.977140336216e1" z3="-4.804234034173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823368541160e0" y3="1.697832903831e1" z3="-1.748705693390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.545299795421e0" y3="1.767342953016e1" z3="-3.032941885536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589214287084e0" y3="1.908225576677e1" z3="-4.648557512106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851770366235e0" y3="1.981752554105e1" z3="3.274024013520e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232466895979e1" y3="1.699602029995e1" z3="2.147936859164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110728914021e1" y3="1.766370470348e1" z3="-2.560455652039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106686436298e1" y3="1.906565705773e1" z3="-5.421010938646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229936567963e1" y3="1.978111401573e1" z3="-4.186522627541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475656813260e1" y3="1.701257818294e1" z3="2.929254590553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353950944957e1" y3="1.769802114107e1" z3="2.945524767102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353956718215e1" y3="1.906793385284e1" z3="8.877653271267e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474594393366e1" y3="1.982518092033e1" z3="-5.924520426181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721071311697e1" y3="1.696632801108e1" z3="-8.327421843168e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596700303763e1" y3="1.770602719306e1" z3="2.242384241683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601511869554e1" y3="1.913187875344e1" z3="-3.847853566163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720945304275e1" y3="1.982981001187e1" z3="-2.911610330225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965273316556e1" y3="1.702139059907e1" z3="2.077353553151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843348488782e1" y3="1.767005783426e1" z3="2.228251251193e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838627867018e1" y3="1.906112910919e1" z3="-9.273392062039e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966309846471e1" y3="1.981254411008e1" z3="-3.864374037214e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.925159873291e-1" y3="1.630829251329e1" z3="-1.843959928835e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.406829607265e0" y3="1.690457573849e1" z3="-1.922676984544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307856621387e1" y3="1.682494445473e1" z3="-1.942639519188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.193532978041e0" y3="1.436595208862e1" z3="-1.796699810992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013724474889e1" y3="1.431907384255e1" z3="-1.888487430635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704926723457e1" y3="1.414087126016e1" z3="-1.848798765339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.220111385775e-1" y3="9.859735030133e0" z3="-1.298980654465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.071464355678e0" y3="9.538982122849e0" z3="-1.341908725006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402162269974e1" y3="9.877830202172e0" z3="-1.253017770051e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.693688584094e0" y3="8.060628910819e0" z3="-1.388691295028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.078543123922e1" y3="8.143316286075e0" z3="-1.364249241115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.793943220603e1" y3="7.138625969248e0" z3="-1.295430427849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.789208776744e0" y3="2.614900969816e0" z3="-1.013559187319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.632990864998e0" y3="2.690813083172e0" z3="-1.157184849082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.365814870305e1" y3="3.097547023644e0" z3="-1.447663024259e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.025966455106e0" y3="1.327545268284e0" z3="-1.444752753959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.479732840845e0" y3="1.280060911712e0" z3="-1.475049394631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.669460994216e1" y3="6.282152307936e-1" z3="-1.223401651295e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.0519,-.0283;-1.1287,.6404,-.0482;-1.0103,2.1156,.0048;.179,2.7975,.2735;2.4778,-.0726,.3176;1.3702,.5849,.2889;1.3314,2.0862,.2601;2.5976,2.8353,.282;4.9405,-.0422,-.0231;3.7062,.6771,.2447;3.7703,2.1585,.1657;4.969,2.8957,.0247;7.405,-.0461,-.0307;6.2071,.6684,-.0542;6.2388,2.1491,.1154;7.5314,2.7962,.3287;9.8387,-.0782,.3174;8.7137,.6246,.271;8.6237,2.1231,.2615;9.9056,2.8207,.2145;12.278,-.0804,-.0118;11.0741,.647,.269;11.1504,2.1408,.1917;12.2205,2.7747,.2842;14.7496,-.0183,-.0514;13.5256,.6863,-.0319;13.473,2.1215,.3024;14.6918,2.8862,.2277;17.2435,.0292,.1054;16.0176,.7697,.1457;15.8444,2.2581,.3072;17.2002,2.8183,.1826;19.786,-.0144,-.0175;18.5176,.7596,.2613;18.4713,2.1646,.1814;19.5609,3.008,.0427;-.0365,4.2192,.1099;-1.2575,4.9629,.0953;-1.1939,6.4067,.002;.0029,7.095,-.038;2.441,4.2525,-.0073;1.2174,4.933,-.0224;1.2543,6.3974,-.0059;2.4618,7.0773,.3178;4.8983,4.3771,.26;3.6456,5.0312,-.0217;3.6702,6.41,.2307;4.8861,7.0353,.3324;7.3289,4.2231,.1536;6.1108,4.9745,.1173;6.1207,6.39,.0135;7.3673,7.1193,-.035;9.817,4.2341,-.0109;8.5738,4.9255,-.0276;8.6302,6.3667,-.0373;9.8579,7.0236,.356;12.2856,4.2591,.225;11.0804,4.9536,-.0144;11.0253,6.3581,.2148;12.249,7.0769,.2427;14.6692,4.3378,.2572;13.4627,4.9771,.1881;13.4641,6.379,.0163;14.773,7.0706,-.003;17.2271,4.2579,-.021;15.9547,4.9367,-.0389;16.0063,6.4417,-.0773;17.2948,7.2015,.1896;19.5923,4.395,.255;18.4057,5.0476,-.0374;18.3825,6.6324,.1206;19.7452,7.1238,.2894;-.1002,8.4735,.3228;-1.2662,9.2079,.2211;-1.2274,10.6404,.2094;-.0612,11.4542,.241;2.4809,8.4807,.0541;1.1328,9.2872,.0587;1.152,10.6869,.2481;2.3907,11.4025,-.0417;4.8728,8.4787,.0649;3.674,9.2641,.3581;3.6645,10.6508,-.0358;4.938,11.3881,-.0312;7.4125,8.4809,.3573;6.235,9.2823,.0609;6.1832,10.7435,.3465;7.3592,11.4544,.2017;9.9155,8.4692,.0847;8.6026,9.2211,.0863;8.5595,10.701,.2098;9.8028,11.3766,.0225;12.3242,8.4919,.1221;11.1044,9.2728,.3405;11.0721,10.6474,-.0401;12.3294,11.4182,-.0738;14.8458,8.4398,.3011;13.5987,9.2605,.0662;13.5882,10.6995,.2635;14.803,11.4955,.2518;17.1729,8.6452,.3133;15.9975,9.2706,.189;15.9558,10.717,.1591;17.1822,11.3818,.0064;19.6847,8.5233,.1838;18.4137,9.23,.1809;18.4312,10.6327,-.0289;19.6652,11.3439,-.0325;.0001,12.7975,.0117;-1.2539,13.5261,-.0111;-1.2769,14.9368,.2315;-.0153,15.6247,.047;2.4649,12.786,.2222;1.2382,13.5121,.2388;1.2273,14.9368,.1455;2.4807,15.6323,.2977;4.8893,12.8724,-.0202;3.678,13.5318,.2931;3.6895,14.9383,.3614;4.8786,15.6184,.2612;7.3954,12.8175,.0039;6.1437,13.5366,-.0211;6.132,14.9279,.1685;7.3567,15.6013,.3119;9.7842,12.7962,.2738;8.6135,13.5088,.2237;8.5909,14.9202,.3462;9.821,15.6303,.27;12.2363,12.8398,-.0124;11.0481,13.5196,.2834;11.0413,14.9324,.3168;12.2316,15.5889,.2868;14.806,12.8395,-.0358;13.5189,13.5365,-.0248;13.5061,14.9364,.1816;14.7785,15.6151,.2475;17.2137,12.819,.2375;16.0207,13.541,.1983;15.9909,14.9548,.3451;17.2175,15.6397,.28;19.614,12.8384,-.0142;18.4369,13.5371,.2945;18.4186,14.9332,.33;19.5949,15.6248,.2228;-.0716,17.0352,.2218;-1.2541,17.7211,.3373;-1.2445,19.0491,.0542;.029,19.7801,-.0265;2.4212,16.9774,-.006;1.169,17.6841,-.0216;1.2254,19.0629,-.0373;2.4713,19.831,-.0022;4.8987,17.0088,.3134;3.6805,17.6672,.0134;3.6718,19.074,-.048;4.9505,19.8043,-.0387;7.32,16.9823,.2172;6.1233,17.6953,.2909;6.1271,19.0163,.0135;7.3676,19.7714,-.048;9.8234,16.9783,-.0175;8.5453,17.6734,-.0303;8.5892,19.0823,-.0465;9.8518,19.8175,.0033;12.3247,16.996,.2148;11.1073,17.6637,-.0256;11.0669,19.0657,-.0542;12.2994,19.7811,-.0419;14.7566,17.0126,.2929;13.5395,17.698,.2946;13.5396,19.0679,.0089;14.7459,19.8252,-.0592;17.2107,16.9663,-.0083;15.967,17.706,.0224;16.0151,19.1319,-.0385;17.2095,19.8298,-.0291;19.6527,17.0214,.2077;18.4335,17.6701,.0022;18.3863,19.0611,-.0093;19.6631,19.8125,-.0386;-.3925,16.3083,-1.844;6.4068,16.9046,-1.9227;13.0786,16.8249,-1.9426;2.1935,14.366,-1.7967;10.1372,14.3191,-1.8885;17.0493,14.1409,-1.8488;.622,9.8597,-1.299;7.0715,9.539,-1.3419;14.0216,9.8778,-1.253;3.6937,8.0606,-1.3887;10.7854,8.1433,-1.3642;17.9394,7.1386,-1.2954;-1.7892,2.6149,-1.0136;5.633,2.6908,-1.1572;13.6581,3.0975,-1.4477;2.026,1.3275,-1.4448;9.4797,1.2801,-1.475;16.6946,.6282,-1.2234;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="26">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.181870312119e-2" y3="-5.189703449549e-2" z3="-2.828337584559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.128718208743e0" y3="6.403533705860e-1" z3="-4.816700324869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.010331173770e0" y3="2.115618577900e0" z3="4.791317373992e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.789573117383e-1" y3="2.797522997882e0" z3="2.734735814060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477791874100e0" y3="-7.257840794463e-2" z3="3.175930109616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.370240653729e0" y3="5.848528366824e-1" z3="2.888744288832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.331376451032e0" y3="2.086159174953e0" z3="2.600868733475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.597579639394e0" y3="2.835269713614e0" z3="2.819801150064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940479967953e0" y3="-4.222807900844e-2" z3="-2.308075465562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706227290823e0" y3="6.771038506072e-1" z3="2.446855107837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.770277363141e0" y3="2.158528549121e0" z3="1.656542220851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968970708503e0" y3="2.895652865715e0" z3="2.470836583986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404996705879e0" y3="-4.612900692809e-2" z3="-3.074433379616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207058374462e0" y3="6.683660479027e-1" z3="-5.422299845307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.238776162735e0" y3="2.149059305022e0" z3="1.153563244335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.531420857648e0" y3="2.796192959848e0" z3="3.287345791264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838749288224e0" y3="-7.823469170900e-2" z3="3.174491599899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.713663295864e0" y3="6.245605710081e-1" z3="2.709576963632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623705538243e0" y3="2.123075447005e0" z3="2.614526880540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.905593774038e0" y3="2.820734238338e0" z3="2.145492260694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227802344871e1" y3="-8.041716302753e-2" z3="-1.178326544692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107406799517e1" y3="6.469605848085e-1" z3="2.689703739168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115036885816e1" y3="2.140761355365e0" z3="1.917082467583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222051520347e1" y3="2.774718408340e0" z3="2.841820560072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474960751135e1" y3="-1.832620372969e-2" z3="-5.143052154927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352563341177e1" y3="6.862990652599e-1" z3="-3.191655313150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347295940482e1" y3="2.121455243534e0" z3="3.024374075282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469178772224e1" y3="2.886206720119e0" z3="2.277364624432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724353973100e1" y3="2.915191234923e-2" z3="1.054345395068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601756859729e1" y3="7.696949351970e-1" z3="1.456894398296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.584440081480e1" y3="2.258077843543e0" z3="3.071654164429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720016187084e1" y3="2.818311809949e0" z3="1.825613231340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.978603599633e1" y3="-1.436091946222e-2" z3="-1.747914560648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851757542580e1" y3="7.596206162489e-1" z3="2.613020752639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847128025306e1" y3="2.164571788589e0" z3="1.813535386132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.956087633776e1" y3="3.008018692043e0" z3="4.269798724578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.653224536920e-2" y3="4.219153978161e0" z3="1.098951760559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257536066389e0" y3="4.962930198935e0" z3="9.534662112356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193862409972e0" y3="6.406741636440e0" z3="1.952651783105e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.916346465522e-3" y3="7.095002569492e0" z3="-3.798933192498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.440979859143e0" y3="4.252523685163e0" z3="-7.306178709275e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217354350530e0" y3="4.933024633101e0" z3="-2.243267194364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254281880349e0" y3="6.397438853795e0" z3="-5.904605830368e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461759117540e0" y3="7.077299518245e0" z3="3.177522524660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898302788618e0" y3="4.377078494008e0" z3="2.599884232000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645563087651e0" y3="5.031238345990e0" z3="-2.168692588699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.670202969549e0" y3="6.409990691514e0" z3="2.306868366008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886112333233e0" y3="7.035309733078e0" z3="3.323741187059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.328856585572e0" y3="4.223102991104e0" z3="1.536354042051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.110813060168e0" y3="4.974508756373e0" z3="1.172805559250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120713895051e0" y3="6.389958385669e0" z3="1.352602392230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367290114842e0" y3="7.119314549979e0" z3="-3.502870376146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817026355927e0" y3="4.234051272674e0" z3="-1.086449871752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573802415989e0" y3="4.925479293611e0" z3="-2.756202098063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630235928226e0" y3="6.366668888093e0" z3="-3.733290184117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857924700919e0" y3="7.023578776533e0" z3="3.559692902756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228562841482e1" y3="4.259098135012e0" z3="2.249780621185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108043682827e1" y3="4.953588417249e0" z3="-1.444477363099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102526318127e1" y3="6.358089706342e0" z3="2.147960777955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224901283681e1" y3="7.076887779468e0" z3="2.426786955055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466916770006e1" y3="4.337814267525e0" z3="2.572239407170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346270384515e1" y3="4.977080966132e0" z3="1.880972612684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346414121879e1" y3="6.378976000343e0" z3="1.628928456577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477299528293e1" y3="7.070647893536e0" z3="-3.024119537774e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722709134917e1" y3="4.257930325698e0" z3="-2.101044544120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595471037138e1" y3="4.936736675070e0" z3="-3.886262354994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600632520977e1" y3="6.441724838583e0" z3="-7.730996111530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729476712154e1" y3="7.201513198941e0" z3="1.895573397967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959227781358e1" y3="4.395048031805e0" z3="2.550401250093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840567814230e1" y3="5.047635041310e0" z3="-3.740153014039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838247334867e1" y3="6.632369626887e0" z3="1.205749432156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.974523579433e1" y3="7.123751549618e0" z3="2.894057686202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.001765449109e-1" y3="8.473531371723e0" z3="3.227876021334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.266174991675e0" y3="9.207907317785e0" z3="2.210703474372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227435802199e0" y3="1.064035685954e1" z3="2.094283748663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.120280368884e-2" y3="1.145422107787e1" z3="2.410290723430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480929819277e0" y3="8.480681527519e0" z3="5.405037419087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.132807057627e0" y3="9.287155046765e0" z3="5.871544234824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.152011097617e0" y3="1.068687099620e1" z3="2.480739424679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390650340327e0" y3="1.140246332302e1" z3="-4.172779703500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.872819744419e0" y3="8.478704338278e0" z3="6.485215092066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674044313780e0" y3="9.264097815144e0" z3="3.580526673128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.664515869516e0" y3="1.065078733151e1" z3="-3.576718539958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937975108778e0" y3="1.138810295527e1" z3="-3.118826597264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412532395003e0" y3="8.480946612566e0" z3="3.572979846236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.234998933530e0" y3="9.282263252720e0" z3="6.094146536537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183248722570e0" y3="1.074351298816e1" z3="3.464961774922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359162029903e0" y3="1.145439516232e1" z3="2.016537278502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.915492535570e0" y3="8.469158694225e0" z3="8.468202073654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602589594176e0" y3="9.221071231346e0" z3="8.626291712751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.559473753061e0" y3="1.070098451955e1" z3="2.098207779008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.802820074435e0" y3="1.137659272851e1" z3="2.249983521471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232415632528e1" y3="8.491865377512e0" z3="1.221371353965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110443903992e1" y3="9.272757218157e0" z3="3.404577141443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107206915378e1" y3="1.064742231466e1" z3="-4.013091234064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232935706141e1" y3="1.141823085410e1" z3="-7.376184287146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484580819286e1" y3="8.439805495448e0" z3="3.010777975885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359873603219e1" y3="9.260470826701e0" z3="6.619679201876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358817477124e1" y3="1.069945515889e1" z3="2.634976928594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480298248032e1" y3="1.149550969080e1" z3="2.518394606047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717289687787e1" y3="8.645171794283e0" z3="3.132500577850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599753031092e1" y3="9.270636040563e0" z3="1.890475126466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595580816889e1" y3="1.071697419741e1" z3="1.590699112912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718221434094e1" y3="1.138179570253e1" z3="6.382755041678e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968471901782e1" y3="8.523283491251e0" z3="1.838357737057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841369053390e1" y3="9.230042227936e0" z3="1.809340831183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843119223577e1" y3="1.063271453732e1" z3="-2.891491543795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966522765439e1" y3="1.134394567713e1" z3="-3.249250018949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246870338619e-4" y3="1.279753566844e1" z3="1.171491081377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.253901826421e0" y3="1.352607482348e1" z3="-1.113025351409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.276945138312e0" y3="1.493684211790e1" z3="2.315170806816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.526078349293e-2" y3="1.562473395630e1" z3="4.699738033975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464920313625e0" y3="1.278595463832e1" z3="2.222414298222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238249669848e0" y3="1.351206997929e1" z3="2.388311791936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227308179639e0" y3="1.493682290675e1" z3="1.455298956596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480697976347e0" y3="1.563227410840e1" z3="2.977256666888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.889332327024e0" y3="1.287238140120e1" z3="-2.015846955824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677953826131e0" y3="1.353183378286e1" z3="2.931074002107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689508524639e0" y3="1.493830195198e1" z3="3.614203722404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.878626141900e0" y3="1.561843956317e1" z3="2.612113209447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395355285545e0" y3="1.281750236032e1" z3="3.867914973966e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143721342994e0" y3="1.353662937188e1" z3="-2.114907865069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132002292126e0" y3="1.492794191427e1" z3="1.685363442384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.356718802485e0" y3="1.560130601200e1" z3="3.119142995690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.784158984552e0" y3="1.279617289015e1" z3="2.738437463503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613461845394e0" y3="1.350879836537e1" z3="2.237127616838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590871569582e0" y3="1.492022030240e1" z3="3.461528035184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821045079659e0" y3="1.563028098452e1" z3="2.700453436568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223625785375e1" y3="1.283984333146e1" z3="-1.243707616413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104808623510e1" y3="1.351959383444e1" z3="2.833927993337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104125593209e1" y3="1.493241817930e1" z3="3.168382334510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223159523277e1" y3="1.558893492342e1" z3="2.868159506171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480600416133e1" y3="1.283952723338e1" z3="-3.583438310655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351892357977e1" y3="1.353649806211e1" z3="-2.477405536874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350614108005e1" y3="1.493640110627e1" z3="1.816002016133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477851007171e1" y3="1.561513930488e1" z3="2.474893678224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721368390007e1" y3="1.281898632446e1" z3="2.374942307823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602068931623e1" y3="1.354096106524e1" z3="1.982695306011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599092484533e1" y3="1.495479097163e1" z3="3.450636958715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721751575418e1" y3="1.563967909821e1" z3="2.800247145619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961400699696e1" y3="1.283844294421e1" z3="-1.424500361714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843685331884e1" y3="1.353712445507e1" z3="2.944587895082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841858028196e1" y3="1.493317433542e1" z3="3.300462413237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959485586584e1" y3="1.562481822470e1" z3="2.227978110614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.159350890714e-2" y3="1.703523332200e1" z3="2.217732968575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254076910105e0" y3="1.772114007800e1" z3="3.372848233820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244516033025e0" y3="1.904914802492e1" z3="5.423257449146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.897896333439e-2" y3="1.978012637650e1" z3="-2.652001487181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.421161069064e0" y3="1.697743975746e1" z3="-5.975370299532e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.168980336124e0" y3="1.768405190112e1" z3="-2.164050149599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225417811818e0" y3="1.906294977324e1" z3="-3.728250038099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471250410793e0" y3="1.983098180366e1" z3="-2.196103010197e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898744687423e0" y3="1.700880198011e1" z3="3.134430118438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680537782633e0" y3="1.766718337518e1" z3="1.342772140680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.671750182829e0" y3="1.907400129836e1" z3="-4.804054141573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950494584479e0" y3="1.980433119829e1" z3="-3.873275210894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.320008838099e0" y3="1.698234744173e1" z3="2.172285203977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123264474621e0" y3="1.769525998208e1" z3="2.909431711885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127128567096e0" y3="1.901630214262e1" z3="1.350406725106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367556478826e0" y3="1.977140336216e1" z3="-4.804234034173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823368541160e0" y3="1.697832903831e1" z3="-1.748705693390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.545299795421e0" y3="1.767342953016e1" z3="-3.032941885536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589214287084e0" y3="1.908225576677e1" z3="-4.648557512106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851770366235e0" y3="1.981752554105e1" z3="3.274024013520e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232466895979e1" y3="1.699602029995e1" z3="2.147936859164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110728914021e1" y3="1.766370470348e1" z3="-2.560455652039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106686436298e1" y3="1.906565705773e1" z3="-5.421010938646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229936567963e1" y3="1.978111401573e1" z3="-4.186522627541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475656813260e1" y3="1.701257818294e1" z3="2.929254590553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353950944957e1" y3="1.769802114107e1" z3="2.945524767102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353956718215e1" y3="1.906793385284e1" z3="8.877653271267e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474594393366e1" y3="1.982518092033e1" z3="-5.924520426181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721071311697e1" y3="1.696632801108e1" z3="-8.327421843168e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596700303763e1" y3="1.770602719306e1" z3="2.242384241683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601511869554e1" y3="1.913187875344e1" z3="-3.847853566163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720945304275e1" y3="1.982981001187e1" z3="-2.911610330225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965273316556e1" y3="1.702139059907e1" z3="2.077353553151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843348488782e1" y3="1.767005783426e1" z3="2.228251251193e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838627867018e1" y3="1.906112910919e1" z3="-9.273392062039e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966309846471e1" y3="1.981254411008e1" z3="-3.864374037214e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.925159873291e-1" y3="1.630829251329e1" z3="-1.843959928835e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.406829607265e0" y3="1.690457573849e1" z3="-1.922676984544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307856621387e1" y3="1.682494445473e1" z3="-1.942639519188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.193532978041e0" y3="1.436595208862e1" z3="-1.796699810992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013724474889e1" y3="1.431907384255e1" z3="-1.888487430635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704926723457e1" y3="1.414087126016e1" z3="-1.848798765339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.220111385775e-1" y3="9.859735030133e0" z3="-1.298980654465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.071464355678e0" y3="9.538982122849e0" z3="-1.341908725006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402162269974e1" y3="9.877830202172e0" z3="-1.253017770051e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.693688584094e0" y3="8.060628910819e0" z3="-1.388691295028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.078543123922e1" y3="8.143316286075e0" z3="-1.364249241115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.793943220603e1" y3="7.138625969248e0" z3="-1.295430427849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.789208776744e0" y3="2.614900969816e0" z3="-1.013559187319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.632990864998e0" y3="2.690813083172e0" z3="-1.157184849082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.365814870305e1" y3="3.097547023644e0" z3="-1.447663024259e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.025966455106e0" y3="1.327545268284e0" z3="-1.444752753959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.479732840845e0" y3="1.280060911712e0" z3="-1.475049394631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.669460994216e1" y3="6.282152307936e-1" z3="-1.223401651295e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.0519,-.0283;-1.1287,.6404,-.0482;-1.0103,2.1156,.0048;.179,2.7975,.2735;2.4778,-.0726,.3176;1.3702,.5849,.2889;1.3314,2.0862,.2601;2.5976,2.8353,.282;4.9405,-.0422,-.0231;3.7062,.6771,.2447;3.7703,2.1585,.1657;4.969,2.8957,.0247;7.405,-.0461,-.0307;6.2071,.6684,-.0542;6.2388,2.1491,.1154;7.5314,2.7962,.3287;9.8387,-.0782,.3174;8.7137,.6246,.271;8.6237,2.1231,.2615;9.9056,2.8207,.2145;12.278,-.0804,-.0118;11.0741,.647,.269;11.1504,2.1408,.1917;12.2205,2.7747,.2842;14.7496,-.0183,-.0514;13.5256,.6863,-.0319;13.473,2.1215,.3024;14.6918,2.8862,.2277;17.2435,.0292,.1054;16.0176,.7697,.1457;15.8444,2.2581,.3072;17.2002,2.8183,.1826;19.786,-.0144,-.0175;18.5176,.7596,.2613;18.4713,2.1646,.1814;19.5609,3.008,.0427;-.0365,4.2192,.1099;-1.2575,4.9629,.0953;-1.1939,6.4067,.002;.0029,7.095,-.038;2.441,4.2525,-.0073;1.2174,4.933,-.0224;1.2543,6.3974,-.0059;2.4618,7.0773,.3178;4.8983,4.3771,.26;3.6456,5.0312,-.0217;3.6702,6.41,.2307;4.8861,7.0353,.3324;7.3289,4.2231,.1536;6.1108,4.9745,.1173;6.1207,6.39,.0135;7.3673,7.1193,-.035;9.817,4.2341,-.0109;8.5738,4.9255,-.0276;8.6302,6.3667,-.0373;9.8579,7.0236,.356;12.2856,4.2591,.225;11.0804,4.9536,-.0144;11.0253,6.3581,.2148;12.249,7.0769,.2427;14.6692,4.3378,.2572;13.4627,4.9771,.1881;13.4641,6.379,.0163;14.773,7.0706,-.003;17.2271,4.2579,-.021;15.9547,4.9367,-.0389;16.0063,6.4417,-.0773;17.2948,7.2015,.1896;19.5923,4.395,.255;18.4057,5.0476,-.0374;18.3825,6.6324,.1206;19.7452,7.1238,.2894;-.1002,8.4735,.3228;-1.2662,9.2079,.2211;-1.2274,10.6404,.2094;-.0612,11.4542,.241;2.4809,8.4807,.0541;1.1328,9.2872,.0587;1.152,10.6869,.2481;2.3907,11.4025,-.0417;4.8728,8.4787,.0649;3.674,9.2641,.3581;3.6645,10.6508,-.0358;4.938,11.3881,-.0312;7.4125,8.4809,.3573;6.235,9.2823,.0609;6.1832,10.7435,.3465;7.3592,11.4544,.2017;9.9155,8.4692,.0847;8.6026,9.2211,.0863;8.5595,10.701,.2098;9.8028,11.3766,.0225;12.3242,8.4919,.1221;11.1044,9.2728,.3405;11.0721,10.6474,-.0401;12.3294,11.4182,-.0738;14.8458,8.4398,.3011;13.5987,9.2605,.0662;13.5882,10.6995,.2635;14.803,11.4955,.2518;17.1729,8.6452,.3133;15.9975,9.2706,.189;15.9558,10.717,.1591;17.1822,11.3818,.0064;19.6847,8.5233,.1838;18.4137,9.23,.1809;18.4312,10.6327,-.0289;19.6652,11.3439,-.0325;.0001,12.7975,.0117;-1.2539,13.5261,-.0111;-1.2769,14.9368,.2315;-.0153,15.6247,.047;2.4649,12.786,.2222;1.2382,13.5121,.2388;1.2273,14.9368,.1455;2.4807,15.6323,.2977;4.8893,12.8724,-.0202;3.678,13.5318,.2931;3.6895,14.9383,.3614;4.8786,15.6184,.2612;7.3954,12.8175,.0039;6.1437,13.5366,-.0211;6.132,14.9279,.1685;7.3567,15.6013,.3119;9.7842,12.7962,.2738;8.6135,13.5088,.2237;8.5909,14.9202,.3462;9.821,15.6303,.27;12.2363,12.8398,-.0124;11.0481,13.5196,.2834;11.0413,14.9324,.3168;12.2316,15.5889,.2868;14.806,12.8395,-.0358;13.5189,13.5365,-.0248;13.5061,14.9364,.1816;14.7785,15.6151,.2475;17.2137,12.819,.2375;16.0207,13.541,.1983;15.9909,14.9548,.3451;17.2175,15.6397,.28;19.614,12.8384,-.0142;18.4369,13.5371,.2945;18.4186,14.9332,.33;19.5949,15.6248,.2228;-.0716,17.0352,.2218;-1.2541,17.7211,.3373;-1.2445,19.0491,.0542;.029,19.7801,-.0265;2.4212,16.9774,-.006;1.169,17.6841,-.0216;1.2254,19.0629,-.0373;2.4713,19.831,-.0022;4.8987,17.0088,.3134;3.6805,17.6672,.0134;3.6718,19.074,-.048;4.9505,19.8043,-.0387;7.32,16.9823,.2172;6.1233,17.6953,.2909;6.1271,19.0163,.0135;7.3676,19.7714,-.048;9.8234,16.9783,-.0175;8.5453,17.6734,-.0303;8.5892,19.0823,-.0465;9.8518,19.8175,.0033;12.3247,16.996,.2148;11.1073,17.6637,-.0256;11.0669,19.0657,-.0542;12.2994,19.7811,-.0419;14.7566,17.0126,.2929;13.5395,17.698,.2946;13.5396,19.0679,.0089;14.7459,19.8252,-.0592;17.2107,16.9663,-.0083;15.967,17.706,.0224;16.0151,19.1319,-.0385;17.2095,19.8298,-.0291;19.6527,17.0214,.2077;18.4335,17.6701,.0022;18.3863,19.0611,-.0093;19.6631,19.8125,-.0386;-.3925,16.3083,-1.844;6.4068,16.9046,-1.9227;13.0786,16.8249,-1.9426;2.1935,14.366,-1.7967;10.1372,14.3191,-1.8885;17.0493,14.1409,-1.8488;.622,9.8597,-1.299;7.0715,9.539,-1.3419;14.0216,9.8778,-1.253;3.6937,8.0606,-1.3887;10.7854,8.1433,-1.3642;17.9394,7.1386,-1.2954;-1.7892,2.6149,-1.0136;5.633,2.6908,-1.1572;13.6581,3.0975,-1.4477;2.026,1.3275,-1.4448;9.4797,1.2801,-1.475;16.6946,.6282,-1.2234;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36035.5712311</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35738.8310794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2009103</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-65586.4413161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-33592.8394201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-11.3238897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35881.2874171</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35745.2156939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6652611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8155569</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35749.2652281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2355764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.7592380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35751.7493445</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5683566</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1654567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35754.3021346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3765204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.4800670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.0142216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4635000</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.2791508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.1067853</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4840436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.8180056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35757.9422217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4856148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.7450567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35758.8025688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4601830</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.2313587</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.0319144</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3572317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.4539461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.2707550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3888145</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.9440067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35762.5291854</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4482597</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.6971625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.1272731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4670203</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3586136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35764.9191590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4574281</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.3409311</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35765.2226679</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3899352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.5229771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.0083188</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4780615</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.9052168</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.4152786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4543225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.3444270</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.3911205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3801538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.8750440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.8276880</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3379526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.6808182</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35769.5749550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4189517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.2451234</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.2854498</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3696978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.9378498</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.3894996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3534518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.2851185</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35771.6872518</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4085538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.0518990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35772.5041358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3992247</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.1002884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0491338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3956624</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.6925782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.0819638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3609175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.1819253</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.7642827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3860650</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.9975967</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.2981057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4059788</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.8041021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.7529727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3209370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.1604499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.8208595</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4070525</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.5291360</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.1288502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3636959</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.8586318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.4279299</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3819511</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7665869</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.7048933</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3105168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.8415713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.1208869</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3615061</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2908385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.3695925</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3762662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.6498635</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.5624291</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3524890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.0640462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.0343140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4109873</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.2165929</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.2044203</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3559560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.9201573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.5416758</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3848139</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4724851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.7012017</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2151611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.2970055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.9265750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2855606</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.9452873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.1835989</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3648494</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.8145716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.3341677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3727663</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.1035200</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.7651260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4142750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.5783658</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.9082147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3769354</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.1872920</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.1427192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3886577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.8734589</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.2593850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2350967</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.4914409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.4016411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3354378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.5652860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.7015322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3414243</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.4802146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.8068239</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3726882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.4609053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.1137186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3277016</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3957556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.1976016</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3505090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1088329</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.4450558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3731025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8861462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.5414682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2552828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.0865959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.7192026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3331766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9868629</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.8443928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3303835</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3796636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.9541694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3636833</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.7756350</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.1192729</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3342622</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.2689119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.2066798</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3559352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.7509112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.4099409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3782700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.5194053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.5028092</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2207399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.9980899</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.6281564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3324222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.6693917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.7414438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3258131</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.8159917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.8197791</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3579617</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.5925588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.9629790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3324252</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4297893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.0285781</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3384232</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.4477358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.2012723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3827251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1641041</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.2789985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2218797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3142061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.3772988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3240159</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.0831734</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.4688692</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3290632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1874111</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.5301039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3517864</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.6197267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.6385154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3215907</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.5363108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.6993134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3525251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.6718966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.8322862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3811172</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4613302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.8991397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2170298</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.2002754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.9631147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3271037</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8463068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.0448590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3386161</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0190925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.1014138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3546218</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7176424</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.2005039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3071376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.3126881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.2264371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325670</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8753093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.3527626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3800685</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.8663659</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.4010297</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2108733</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.7612631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.4799578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3235589</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.2225179</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.5395626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3498540</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.4435895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.5585907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3514775</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.4995076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.6441928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3076768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.9232614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.6718283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3595517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7442434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.7737405</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3751580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.8803159</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.8174815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2089733</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.4334182</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.8747803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3261768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9866267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.9052952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3551345</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4245350</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.9451178</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3557116</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.6266665</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.0264795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2996789</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8050789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.0201538</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3298295</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8831633</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.1261647</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3716961</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.5342989</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.1466312</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1969880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.7989497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.2258636</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3318476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.6274044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.2652546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3640221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2065810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.2254957</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3646151</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2103216</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.3160811</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3076307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.9750176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.3367095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3626281</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.3564088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.4204456</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3598424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.2127917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.4428155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1988545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9588121</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.5006133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3229377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7108373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.4838485</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3654943</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.5317738</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.5203385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3548768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7471841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.5792082</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3033311</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.0246133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.5613828</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3311957</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7655976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.6527923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3666974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.9536342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.6680446</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1919950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.2608442</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7279968</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3273008</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1079829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7494342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3634314</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.3252861</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.6937135</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3619473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5645462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7675368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3070611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.2127327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.7774665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3611026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.5410546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8476039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3668169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.6954844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8753070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1980928</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2775501</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9022768</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3208111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0963971</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8729991</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3632590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.7487920</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9020177</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3519390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8477016</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9511281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3024170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.1898005</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9206256</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3282254</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.9548030</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.9954022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3787097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.4086721</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0194211</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1914473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.5017119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0581784</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3221578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.4747438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0632609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3609890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1336463</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0083170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3555273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6440981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0622138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3062105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.3452970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0667929</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3592015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7206622</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1284342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3800700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.2156682</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1561810</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1963050</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.6997662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1584253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3201640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1712238</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1302222</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3594970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.8972288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1536317</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3484870</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6597009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1959334</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3005610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.4167711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1536043</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3225830</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.1640667</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2139902</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3900409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.6067368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2437879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1949215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.5743423</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2813068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3207920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7341221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2678109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3576341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1184859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2156423</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3515556</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6139378</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2588044</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3051281</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.3826306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.2588874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3559536</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7469435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3186065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3875544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.5520141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3385668</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1942219</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.8231418</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3331360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3184509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0895764</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3040889</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3580081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.0488862</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3220654</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3459338</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6312154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3573300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3012466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.5958353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3081119</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3183353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.3053567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3603723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3965566</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.5927477</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3925481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1991242</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.6864060</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4328035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3186003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0224901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4022766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3548260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0759039</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3559751</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3490418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5767301</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3928593</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3043369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.4667459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3869761</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3503460</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7986720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4468428</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3920109</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.6882142</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4591258</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1937882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.5939642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4547460</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3144001</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0270858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4223244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3580824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.2724280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4329496</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3449979</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7019913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4633341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3026227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.6993677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4116840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3149862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.3988032</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4590745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4004357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.5564211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4916395</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2013078</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7518990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5313844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158913</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2650882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4912210</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3539079</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0844731</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4476150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3473570</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5341053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4818544</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3036161</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.5711995</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4716686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3450486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8840594</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5303007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3951828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.7056606</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5384908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1941551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.3723785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5353955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3097917</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9739071</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5006270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3589722</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.4554755</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5049662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3448977</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8207731</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5313823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3035286</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.7610297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4799458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3125030</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.4549343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5242107</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4028265</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.5425507</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5567648</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2019736</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7781435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5949093</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.4407059</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5495591</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3548633</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0969068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5055081</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3456779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.4912439</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5392217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3032134</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.6626303</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5263749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3414562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.9663054</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5832197</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3977308</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.7124940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5898077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1939942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2784504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5861617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3054372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.8697650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5514432</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3604762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.5783253</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5510437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3452058</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9398650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5725617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3038779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8044035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5232275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3111716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.4705213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5662257</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4046664</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.5661124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5996176</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2018513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8001460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.6351361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3099782</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.5753935</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5865858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3574424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.1086324</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5400092</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3433183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.4459778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5747351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3034114</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.492837</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">7.689111412640e-1 -1.758651279419e0 1.113128274899e0 2.318927644092e0 2.040763041441e0 1.192863285258e0 -2.475568672766e0 -2.531475971802e0 -3.861034783332e-1 -3.238107554175e0 2.595188287091e0 -2.565407115877e-1 7.183347149135e0 -2.931102595331e0 -1.711580129023e-1 -8.093352196798e0 5.808924638330e0 -2.544365438378e0 3.914906472097e0 -1.580892562658e0 3.132045881900e-1 -3.043606840215e0 1.241957608977e0 -8.177089625717e-1 2.502838881834e-1 8.788577624092e-1 4.872630564671e-1 2.216167717811e0 6.144685621948e-1 -7.907520441856e-1 -1.228808097111e0 -3.534376501714e0 1.643737353967e0 -3.108957777803e-1 1.633265831697e0 1.306585357902e0 7.373957884820e-1 -8.165874466042e-1 8.673510318728e-1 -8.883048888458e-1 8.842468292883e-2 1.317214747337e0 5.628220732223e-1 -1.797120756148e0 -1.540487315463e0 -7.597909170224e0 4.243207558757e0 -6.500484799563e-2 5.639380143089e0 -2.060640658815e0 1.618382027720e-1 -6.613841862019e0 
3.869438014450e0 -3.494335089945e0 7.302235646453e0 -3.551774822762e0 9.384419630446e-1 -2.052129730276e0 1.524822572365e0 -9.737550893110e-1 2.717929747681e-1 2.018106245982e0 7.535164076493e-1 1.256644438722e0 -2.153197240089e-2 -7.992707313548e-1 -8.975829501068e0 -6.461970852671e0 1.122838220326e0 7.790520434185e0 6.744524504569e0 1.133333737521e0 -4.975749704024e-1 4.886267859976e-1 1.088951363688e0 -4.180446530990e-1 -2.876425093143e-1 1.266647807194e0 7.975307214705e-1 -1.200616776218e0 -3.561854677662e0 -3.300440511600e0 2.333652210310e0 6.147345276751e-1 1.805712442127e0 -6.901651677648e-2 -1.979096322203e0 -3.796644163275e0 8.970775648842e-1 -2.504084455003e0 7.871162143674e0 -3.856351388201e0 4.567577354656e-1 -1.886440210296e0 2.448324090935e0 2.523055577474e-1 -5.054752735360e0 -3.068601809869e-1 8.071957355305e-1 2.319027889597e0 -1.086887079094e0 -1.276439816291e0 -3.508791940823e0 -2.012432025319e0 1.713403702326e0 1.835144649599e0 -1.576921222348e0 5.293311488695e-1 2.104159828473e0 
3.830355358970e-1 -1.865695075603e-3 1.806046508356e0 5.940735996843e-1 9.672042548851e-2 -1.973606092395e0 -1.641886673740e0 9.979986510300e-1 8.173703780733e-1 2.060043874379e0 1.664079123069e0 1.195170182675e0 -4.092237508035e-1 8.507931971458e-1 -5.816629891309e-1 1.300578526061e0 1.457397313461e-1 5.796915484213e-1 -1.088539641746e0 8.758403057116e-1 -3.097282423612e0 -7.131504327967e-2 -1.192043477368e0 -2.109182252609e0 -2.049510504192e0 -1.287498138813e0 1.415066975172e0 -1.466391642812e0 2.270006696002e0 -4.791819470214e-1 -2.404611265163e0 4.832280587560e-1 3.628588753974e0 1.971475262869e0 -1.135161159331e0 3.327776743559e0 2.538963434636e-1 -2.710069916311e-1 1.592109980047e0 4.520454248195e-1 3.136837419759e-1 -8.966099397401e-2 8.560841352259e-1 1.358695230372e0 9.560542784172e-1 -9.720258120229e-1 1.740803499901e0 1.252228232598e0 -1.229833273968e0 7.259100824290e-1 -3.746869953104e-1 6.045106076683e-1 1.903363123332e-1 -7.565300625113e-1 4.486486985648e-1 1.585606420850e0 -3.920569274718e0 
4.824300494702e-1 -1.429576434059e0 -2.659629022061e0 -1.700547026538e0 -6.207728031704e-1 -1.136841531230e0 -3.301785289518e-1 1.575112051066e0 2.448559111734e0 -1.916963819307e0 2.846156282190e-1 2.547931390873e0 5.203204294833e-1 -7.436793886297e-1 3.842971389617e0 -1.465444162921e0 -1.406640221280e0 2.593463868102e-1 2.305111654231e0 1.588546243784e-1 6.659131541826e-1 3.715315268087e-1 1.256278660891e0 -9.087809193645e-1 8.276555735074e-1 8.735131506875e-1 -1.104175901789e0 -2.173802741016e-1 3.386975652499e-1 -1.937893325307e-1 3.251427896970e0 6.945323324242e-1 6.280907344205e-1 -3.740856439040e0 1.510918110281e0 -1.584780339626e1 6.337155471365e0 -1.929451268539e0 1.044986658553e-1 3.148537718883e-1 -8.251165702616e-1 -1.207224572621e0 2.001891487940e0 2.297047468700e0 1.415558875192e1 -1.231545354593e1 -3.609361898685e0 -1.119032061143e0 1.120742571615e0 -6.601074828005e-1 3.024555182117e0 -8.459215983878e-1 -1.231205918338e0 1.541692750086e0 2.041472698501e0 9.164168475733e-1 -1.912011699568e0 
1.895277520416e0 -6.364808930767e-1 -7.365808912677e-3 -2.576074126214e0 5.592231999178e-1 1.927778398327e-1 1.916374634426e0 5.102004656438e-2 -2.777236695760e-1 -3.409651705889e0 -2.676303095460e0 1.659959966133e0 2.533836459570e0 -2.245675335270e0 1.849278914750e0 -1.192830272309e0 1.796489995665e0 -1.187713751900e-1 6.949314387060e-1 -4.334886547874e-1 -8.481048971690e-3 1.439962483056e0 -1.732370069149e0 5.245914251935e-3 3.878732531038e-2 1.739755196268e0 -1.771698263499e-1 3.959755781905e-1 1.613870770992e0 4.540754474383e-1 -9.775103093945e-1 -1.936583413380e0 -6.500397202404e-1 2.862123192012e-1 -2.446011687224e0 -4.027579092877e0 -1.087850412946e-1 -1.702415528131e0 1.132290361174e0 -1.148247973499e0 6.320784206348e-1 -2.262597802276e-1 5.509926063133e-2 -1.859010209698e0 4.071205682716e-1 1.602330907822e0 9.426293975355e-1 2.826668022165e0 -1.679957030909e0 -8.196000387562e-1 3.218757338104e-2 -1.073554785094e-1 1.324854122326e0 -1.531469894336e0 1.149466703247e0 1.476893290300e0 1.512194455157e0 
-8.637185697860e-2 -2.186469926887e0 8.828865398159e-1 1.383328948898e0 1.575349823954e0 -1.954139252684e0 -1.490312882502e0 1.540293051276e0 -1.867930172294e0 2.037727508660e0 -9.665938348934e-1 1.166032502207e0 -2.070010196745e0 -1.339864276881e0 -1.202560134563e0 2.263664196209e0 -3.029326708169e0 -7.214731387504e-1 -2.136274092898e0 1.048650894386e-1 2.509514622263e0 -2.098528529613e0 3.121753663597e-1 -2.292929802255e0 9.166022251475e-1 1.306370078685e0 1.566019549431e0 -5.513053491254e-1 2.424404901536e-1 1.442666984256e0 5.756605386888e-1 8.899721395507e-1 -2.638956433781e0 -6.775220229761e-1 9.430459256584e-1 1.633920301759e0 2.077039932544e0 -2.867943113238e-1 -6.085737289248e-1 6.363409880316e-1 4.707415439776e-1 -2.475010874575e-1 1.249544197651e0 5.425600830336e-1 -7.337756698239e-1 2.162777292225e0 1.033305019272e0 -1.922819195542e-2 4.756567995265e-1 7.593905153019e-1 8.661535460558e-1 -1.701077776237e0 -1.495601435261e0 -2.042514760967e0 1.293267518935e-1 -5.572356632364e-1 -5.897876542779e-1 
-1.533531243219e-1 -4.214002896090e-1 -9.062430561283e-1 -6.332992462595e-2 -1.549515333519e0 1.418878878150e0 -1.454807686484e0 -2.428771511398e-1 -2.106285267096e0 -5.519189995733e-1 -9.297662549015e-1 7.375298286076e-1 -2.502763158350e0 5.213363194881e-1 7.902605083802e-1 -1.016981954871e0 -1.258474917544e0 -4.913069526111e-1 -1.104774068251e0 -1.881902330225e-2 2.517255631456e0 -4.130785700505e-1 5.356974624179e-1 -1.150805340398e0 1.702931972518e0 9.180072750148e-1 9.510985201012e-2 -1.078824364114e-1 4.075532152378e-1 -5.916462327549e-1 -4.513322556725e-1 3.065355858636e-1 2.715560442937e-1 -9.136346878605e-1 -2.154043631228e-1 3.398352255503e0 -1.100368835719e0 -1.150844837440e0 -1.901814063941e0 8.238080923966e-1 -5.994476770577e-2 -8.158128901656e-2 -2.720911179132e-2 -5.039103249534e-1 -8.931992697855e-1 -1.082649331212e0 -1.940044666488e-1 3.017216198537e0 -1.044755091323e0 2.715337004222e-1 -1.786022731791e0 -9.207760089697e-1 -9.802945820666e-1 -8.895562914865e-1 -1.402390410430e0 
6.492972913195e-2 3.601422853703e0 9.690460753201e-1 -1.666609856372e-1 -1.932277563322e0 1.363522896426e0 1.403396168021e0 -1.355853566885e-1 2.383605169802e-1 4.752185006345e-1 2.103821511385e-1 -1.579321986807e0 -6.851311471149e-2 -1.785169824901e0 1.510014644923e-2 6.791388917755e-1 5.887450201607e-1 -1.549772220597e0 -8.882834082301e-1 -1.000852606905e0 2.356195548994e-1 -5.665477608187e-1 5.856299338896e-2 -1.233075771029e0 -7.339839122742e-1 -1.012580547331e0 -1.662514044530e0 1.576309298070e-1 1.599778300639e0 -2.218870272849e0 6.308708300535e-1 -2.863184016210e-1 -1.529283583683e0 -8.175186972605e-1 -4.142248268537e-1 -5.215417871481e-1 -6.872344095721e-2 2.790615431970e0 -6.242446987135e-2 7.281234502305e-1 2.729666238489e0 -7.517357471714e-1 -1.185033638326e0 -9.951677111035e-1 -1.220938390293e0 -6.245480215579e-1 7.063034942322e-1 5.024199901111e0 -3.408805426275e-1 -1.643323736710e0 7.701922972388e-1 1.809844060640e-1 9.126298382305e-1 1.360309990157e0 7.329985008103e-1 1.459662163193e0 
-4.856984004279e-1 4.126387902821e-1 1.227280880985e0 2.162441679848e0 6.279260044564e-2 -2.330433627254e-1 -2.452165071657e0 5.113575649484e-1 -9.856510513257e-1 4.150658923551e-1 -8.568633622046e-1 -7.249916476258e-1 6.457216485179e-1 5.611472803139e-1 1.587701480187e0 2.123525058361e0 9.437925967673e-2 -1.955727606037e0 -1.245227386897e0 7.939938196169e-2 2.043432586655e0 1.037278607183e0 -5.378743294093e-1 -8.706898841932e-1 -1.871829915682e0 -5.195792889434e-1 1.306667665638e0 5.378157013735e0 -3.128604478453e-1 -6.096871396074e-1 7.242311923534e-1 1.183439970616e-1 -7.437655152819e-3 1.766995300823e0 5.714287172124e-1 1.749447663933e0 -2.345989851059e-2 4.631250148499e-1 8.305978883584e-1 5.153387528826e-1 1.603306724211e-3 -9.591251273380e-1 -1.686946191153e0 6.694921403927e-1 -1.391230985909e0 -3.622198369592e-1 -7.577687177411e-1 -2.554276123581e0 4.074810369204e-1 1.073621304910e-1 3.253868770226e-1 1.443232406872e0 4.785566100814e-2 -5.464575381424e-2 -4.766337796293e-1 -4.493965199702e-2 
1.276360655082e0 5.323000669551e-1 -6.895647176245e-1 5.973564426682e-2 2.015024476968e-1 -1.160123822103e0 -2.699694541742e-1 2.204430608872e0 1.336039809549e-1 6.097827505091e-1 1.123505843528e-1 1.452807972633e-1 -1.133219980146e0 2.898266580038e0 4.633112664032e-1 1.204131897749e0 -1.074046581947e-1 3.755724473098e-1 -2.164882971012e0 -2.715939115551e-1 1.458484733245e-2 7.507389225132e-1 -1.762222742336e-1 7.923349958145e-1 -1.140931058993e0 -1.177356691542e-1 1.450281529972e-1 -4.910314665501e-1 4.525404943253e-1 6.772927025639e-2 2.073845812032e0 3.578948454698e0 -2.432872386612e-1 4.049683653446e-2 -5.828000408929e-1 4.883338083695e-1 7.157943708313e-1 -5.326845129703e-1 1.649289194776e0 1.949493693920e-1 5.967244943286e-2 3.137700257313e-1 -2.354174542492e-1 1.790270796428e-1 8.414775152425e-1 -9.399617626296e-1 1.550982226511e-1 1.428574009257e0 7.077001737104e-2 -2.042233776934e-2 5.625683809709e-1 -1.696231518120e-1 -2.021409783252e-1 4.861004688156e-1 2.878342926507e0 -4.593025980628e-1 
1.364065414997e0 -2.118289044508e0 -1.928804876436e0 7.383778381940e-1 -2.436015564430e0 -7.023998011515e-1 8.641956903725e-1 6.048808143655e-2 2.136501934049e0 -2.394239619706e-2 -2.332008569736e0 2.293041649110e0 3.367591246755e-1 -3.203836613679e-1 -7.679036867042e-1 1.216356433795e0 1.187821594300e0 3.961352641674e-1 -3.546358329989e0 1.293588284390e0 -1.072851421857e0 -2.288261437411e0 6.382728855809e-1 -1.709849021117e0 6.706281102103e-1 -1.629629392166e0 7.998617037976e-2 2.639658725929e-1 -1.553851682277e0 -3.709877500599e-1 -5.205810706159e-1 -7.681614812158e-2 -9.485091050808e-1 9.820788589235e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.444562087292e-1 -2.511266674568e-1 -1.399615638054e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.584780339626e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.074605543503e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.584780339626e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007797337686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.105597819013e-1 5.016575441324e-1 4.668463128110e-1 7.608988997220e-1 4.599373957761e-1 4.858394639527e-1 1.793235627188e-1 4.812339759818e-1 4.614923032572e-2 3.244562436114e-2 5.172121025527e-3 3.082968383856e-2 4.690374113882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991801405535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766532417459e-1 5.185150797259e-1 4.425593185531e-1 7.289141944476e-1 4.299353496544e-1 4.973185573533e-1 1.937664502792e-1 5.408026699276e-1 4.418888329996e-2 2.737446732184e-2 2.439279832209e-3 3.913453833293e-2 5.019937506098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022436987425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804838543797e-1 5.373997554639e-1 4.056546905488e-1 7.095898724536e-1 4.131060216018e-1 4.981300361044e-1 2.457024109747e-1 4.471366761703e-1 5.418740359243e-2 5.822665577563e-2 4.937673137853e-2 6.046569427030e-2 6.297718471046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053627554138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668333620142e-1 5.112550208218e-1 4.581473445997e-1 7.988145475211e-1 4.568876877628e-1 4.895858945742e-1 2.059161276017e-1 5.007288109963e-1 4.980568427313e-2 3.266982792048e-2 4.921810215213e-3 2.943008416989e-2 4.863135166702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006339684938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995815877066e-1 5.666177157654e-1 4.430521133939e-1 6.800233450998e-1 4.362086609728e-1 5.305640294242e-1 2.367117629058e-1 5.274563021550e-1 4.973493408984e-2 4.096523455571e-2 1.105181531995e-2 3.423825125395e-2 5.013393229466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925375163471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.795184291014e-1 6.126268559359e-1 4.314455850713e-1 6.058894984278e-1 4.304935051358e-1 5.000750351438e-1 2.153140579694e-1 5.463791050736e-1 4.459979769941e-2 3.959552119416e-2 2.216085323055e-2 4.380883788277e-2 5.346808160538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920492707153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.284363989978e-1 5.809275996353e-1 4.062551291385e-1 6.268192108588e-1 4.203974489132e-1 5.130016122095e-1 2.084615879744e-1 5.305543002210e-1 4.713343505292e-2 4.011086996230e-2 2.282415865346e-2 4.568043432794e-2 4.989052120788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987589988369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709195629043e-1 5.367246991848e-1 4.718759829060e-1 7.231309241536e-1 4.432168817544e-1 4.814590067880e-1 1.821257773591e-1 5.030809571833e-1 4.645295382553e-2 3.666688597388e-2 9.212238738258e-3 3.420741127353e-2 4.851670632427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997865875624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992497769416e-1 5.085724731562e-1 4.627122240932e-1 7.659105148749e-1 4.612818467677e-1 4.887960573474e-1 1.719038914293e-1 4.819624393597e-1 4.692678552191e-2 3.206067316849e-2 4.432672034604e-3 2.834560091139e-2 4.571092001729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965283068636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191331655522e-1 5.116493643894e-1 4.693994630912e-1 7.429637086397e-1 4.529226974278e-1 4.646400015908e-1 1.570914104009e-1 4.823538417733e-1 4.490309297275e-2 3.133810439086e-2 8.437170705847e-3 3.485914493428e-2 4.559190276696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990644632543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989273005265e-1 5.147101945933e-1 4.347147571505e-1 7.034262303184e-1 4.282533259376e-1 5.010946476117e-1 1.987666936366e-1 5.426002778368e-1 4.588017151905e-2 3.140505218273e-2 8.353974225770e-3 3.127570117153e-2 5.123630583257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018899499570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.786597922776e-1 5.939600042247e-1 3.635330344291e-1 6.098642206505e-1 3.564399301767e-1 5.622196594381e-1 2.982593226338e-1 5.389825428371e-1 5.736691482291e-2 6.625967968484e-2 6.794969534084e-2 6.852519745822e-2 5.687950559537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011550184532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.199030433471e-1 4.972233866019e-1 4.720737215875e-1 7.706029756140e-1 4.720972933340e-1 4.782294164376e-1 1.715772281718e-1 4.723668610808e-1 4.567751919771e-2 3.126108352534e-2 4.283058144646e-3 2.911824750892e-2 4.713634998057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988731574077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157844073063e-1 5.053942886075e-1 4.613867252416e-1 7.393035608116e-1 4.660642324024e-1 4.773911054446e-1 1.653242222182e-1 4.982922762421e-1 4.463086700967e-2 2.800240369451e-2 4.110172065079e-3 3.578978335363e-2 4.725752967998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957001738341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.156169221723e-1 5.871049926133e-1 4.150096394295e-1 6.321695584102e-1 4.005812782919e-1 4.991707860075e-1 2.344297187376e-1 5.162052326309e-1 4.739675135275e-2 5.376208037866e-2 5.206171846228e-2 4.910063520828e-2 5.439242464545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050442943746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610447515113e-1 5.119532366329e-1 4.762070178197e-1 7.924172404884e-1 4.606529484397e-1 4.735386868738e-1 2.120198201393e-1 4.981156820692e-1 4.766116949896e-2 3.011792561140e-2 5.007270825910e-3 3.204514377047e-2 4.966205006549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997434218341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026168372205e-1 5.717510267090e-1 4.414701298854e-1 6.884910918770e-1 4.322799600746e-1 5.292876153522e-1 2.212745941371e-1 5.231690769998e-1 4.963919556754e-2 4.235686905089e-2 1.154778047089e-2 3.363436313228e-2 4.991567786334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.907239893832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996993459016e-1 6.049759374700e-1 4.399256933263e-1 6.111372546832e-1 4.301080489767e-1 5.013957002367e-1 1.956098167079e-1 5.274566024412e-1 4.534875093960e-2 3.719648525974e-2 2.113942620331e-2 4.205337486906e-2 5.119345681664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965383330515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285343341617e-1 5.660278655440e-1 4.134218703535e-1 6.418909675021e-1 4.268806492677e-1 5.070024981151e-1 2.321149933902e-1 5.478835997049e-1 4.561380806545e-2 3.938537044152e-2 1.714960328441e-2 4.706001384434e-2 5.241775683995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941248823185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797818669472e-1 5.395704135274e-1 4.509568478885e-1 6.989638061876e-1 4.118040930548e-1 5.046296877175e-1 1.705240990937e-1 5.092343267108e-1 4.722047916473e-2 3.908030066992e-2 8.908738943140e-3 3.463378253438e-2 4.594038074498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994202295748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937060171494e-1 5.125291086465e-1 4.429740681664e-1 7.508391999265e-1 4.678124758181e-1 5.081494026211e-1 1.776096499170e-1 4.815630508257e-1 4.779835310944e-2 3.291794505953e-2 4.380012339300e-3 2.827881354783e-2 4.564419862116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958221772530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089053639323e-1 5.208656169690e-1 4.706629289142e-1 7.292274121051e-1 4.421432132334e-1 4.666853297281e-1 1.562486586604e-1 4.957371059409e-1 4.365369182802e-2 3.225055000517e-2 8.849703035209e-3 3.580165283793e-2 4.719054534057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015288877452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.498965811592e-1 5.241324391434e-1 4.322826603530e-1 6.900515827783e-1 4.233779483634e-1 5.045734260572e-1 2.496569252928e-1 5.601935153048e-1 4.568364018965e-2 3.279224093337e-2 6.931137086250e-3 4.340974092098e-2 5.230703986964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986298595562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.166017895372e-1 5.536504879524e-1 4.303141944524e-1 6.723081167518e-1 4.099064576921e-1 5.105480789979e-1 2.415264268299e-1 5.612586091635e-1 4.548970251868e-2 3.136612526998e-2 9.722262428011e-3 4.994813255033e-2 5.365821141747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989534758401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.196195821826e-1 5.041938829598e-1 4.556339938111e-1 7.401007566051e-1 4.624010946109e-1 4.954366996461e-1 1.656238679853e-1 4.857491837990e-1 4.681061860790e-2 3.244211289048e-2 5.201180492661e-3 3.095208847268e-2 4.536969633733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010344857330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189648221506e-1 4.981498000779e-1 4.782275964417e-1 7.692487044865e-1 4.713699303093e-1 4.606987989620e-1 1.709248259882e-1 4.848566628330e-1 4.475997310171e-2 2.831267199252e-2 5.381987533922e-3 3.288124121953e-2 4.656784223298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908693046047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075538078346e-1 6.100180915036e-1 4.641429287492e-1 6.157768337068e-1 4.277322633818e-1 4.911667144632e-1 1.786720031296e-1 5.196786624964e-1 4.643230099126e-2 4.270383948674e-2 1.989371426324e-2 3.707124444864e-2 4.785064159158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945759242609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.839450832250e-1 5.965510430246e-1 3.969544998177e-1 5.933445287011e-1 3.890507601171e-1 5.469609585489e-1 2.497609509850e-1 5.661161610303e-1 5.026420978968e-2 3.874428688099e-2 2.436168568957e-2 5.934285889877e-2 5.036221589977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947867154347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.773859736455e-1 6.129508862881e-1 3.914550891528e-1 5.894211339524e-1 4.040914450008e-1 5.343522880129e-1 2.505386546351e-1 5.263524060116e-1 4.858566477470e-2 5.805081065575e-2 4.959949965358e-2 4.938359042150e-2 5.569971214232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951554586897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911161849808e-1 6.105338938034e-1 4.154182013721e-1 6.123328512200e-1 4.139407249277e-1 5.238088888447e-1 2.290832205083e-1 4.919348701029e-1 5.244544135472e-2 5.072090106990e-2 5.686698089869e-2 5.438366461343e-2 4.896876320068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038190942381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986660716117e-1 4.950773006140e-1 4.927532607170e-1 8.286820292346e-1 4.479340247267e-1 4.280643277438e-1 1.860935762655e-1 5.028880648775e-1 4.257408710488e-2 2.398695220921e-2 5.636890613229e-3 3.379610226310e-2 5.203825439992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975301914776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.303058480416e-1 4.990536087637e-1 4.847781551278e-1 7.441225485807e-1 4.272645322576e-1 4.598877109926e-1 1.583998329806e-1 5.015069456592e-1 4.504919708003e-2 3.111965355886e-2 5.215449918936e-3 3.964194228966e-2 4.895648952477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999944943118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962650033838e-1 5.053941398187e-1 4.660577993060e-1 7.634373366239e-1 4.777493353118e-1 4.779111075570e-1 1.779106571499e-1 4.752807408611e-1 4.658642890666e-2 3.224518121048e-2 4.316665924663e-3 3.167254139219e-2 4.511800567206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006687936062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.255859345079e-1 5.027244988156e-1 4.979662590990e-1 7.899253983787e-1 5.074816301979e-1 4.539890773098e-1 1.474576482714e-1 4.262821190566e-1 4.699656235221e-2 3.229112265951e-2 6.621203075341e-3 2.714586993538e-2 4.222061240307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004767629698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830597288014e-1 5.137252475477e-1 4.144621832973e-1 7.297269766527e-1 4.490261828737e-1 5.316996083610e-1 2.104769897792e-1 5.065428714384e-1 4.933534090729e-2 3.629276097637e-2 4.522520237726e-3 2.893685619169e-2 4.696036263341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029616627025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354069624215e-1 5.576487353072e-1 3.682040356346e-1 6.754708382027e-1 4.173857589409e-1 5.649707872003e-1 2.772884869300e-1 4.349979692005e-1 6.094090342471e-2 6.664888105949e-2 5.576046665318e-2 5.724322469133e-2 5.764957735872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983814437288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083821218864e-1 5.045108809940e-1 4.637071599229e-1 7.605968319191e-1 4.470938437286e-1 4.756161912668e-1 1.639052699662e-1 4.942451515960e-1 4.694063533282e-2 3.532739036581e-2 4.085996426098e-3 3.383464773488e-2 4.556831614828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986763672746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884774700594e-1 5.122876991267e-1 4.454792871027e-1 7.536427552883e-1 4.351780798883e-1 4.950323302031e-1 1.822479793101e-1 5.083711812309e-1 4.636117622700e-2 3.255517526058e-2 3.270611902209e-3 3.603710563682e-2 4.782282150971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992247104870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667651190768e-1 5.255642017749e-1 4.343715010060e-1 7.262389122582e-1 4.583447705017e-1 5.036362723110e-1 1.957802699405e-1 5.126505134548e-1 4.521926774691e-2 3.511094241160e-2 4.676109844905e-3 3.554247744002e-2 4.834674710269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007401396269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717071063765e-1 5.224880961356e-1 4.892221459705e-1 7.352305456141e-1 4.309259799810e-1 4.802224469668e-1 1.992002172161e-1 5.144257003633e-1 4.719625101897e-2 2.914328062259e-2 5.421191436475e-3 3.611529861725e-2 4.610313595038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999223360717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918108896615e-1 5.132873393142e-1 4.664681088819e-1 7.446717284402e-1 4.502261367913e-1 4.827039505410e-1 1.832538920071e-1 5.046351810296e-1 4.627026925374e-2 2.965355894532e-2 4.546556262672e-3 3.504394794499e-2 4.665180164346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990240275847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977810915102e-1 5.102046399564e-1 4.468132804429e-1 7.717779815556e-1 4.523482181524e-1 4.881048053463e-1 1.619151975293e-1 5.002966437709e-1 4.581109951176e-2 3.044499837378e-2 2.205954263087e-3 3.365705834171e-2 4.887930709288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986419920921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043729646092e-1 5.098426111851e-1 4.616406396473e-1 7.381503886801e-1 4.682774488338e-1 4.790902587608e-1 1.774401887898e-1 4.879450885720e-1 4.450740083201e-2 3.173128227932e-2 5.512285090518e-3 3.214679724287e-2 4.576256639798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025147577443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.455504978980e-1 5.478250503287e-1 4.820906119383e-1 7.622767928863e-1 4.639610195089e-1 4.671388830562e-1 1.811790396044e-1 5.034643341091e-1 4.595103142588e-2 3.048597788906e-2 9.392836407163e-3 3.738367835576e-2 4.844782403496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019537919444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896123848326e-1 5.244502034498e-1 4.983369712749e-1 7.624300772593e-1 4.893661946120e-1 4.387630673631e-1 1.647790493060e-1 4.928775881110e-1 4.249899507481e-2 2.229980856007e-2 6.079893453989e-3 3.708078847087e-2 5.096289767542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003467309736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769088920855e-1 5.233336716119e-1 4.730427949994e-1 7.502717977434e-1 4.695690073481e-1 4.844735310626e-1 1.822781646974e-1 4.815673782049e-1 4.669006644179e-2 3.093428422345e-2 6.584588798992e-3 3.218959360296e-2 4.562353891570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949265096331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.244195555404e-1 5.598323425224e-1 4.081445541891e-1 6.335028561575e-1 3.951445061247e-1 5.481992776652e-1 2.307058253064e-1 5.581111780799e-1 4.936718358495e-2 4.080177190909e-2 1.110222219064e-2 3.983050254495e-2 5.010332051541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029777600789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604350697243e-1 5.390364699753e-1 4.850258379542e-1 7.824043902293e-1 4.657771420359e-1 4.501339327045e-1 1.772139548278e-1 5.010930430284e-1 4.361512522515e-2 2.831110408517e-2 9.413280935864e-3 3.742350106212e-2 4.989474900132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973862825459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.105161709519e-1 5.063287469042e-1 4.594353228338e-1 7.418370634955e-1 4.440596553242e-1 4.812348807827e-1 1.685636212967e-1 4.952071531780e-1 4.777674662978e-2 3.487801231270e-2 5.334473952043e-3 3.338472981958e-2 4.530624797802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994243187880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696485537140e-1 5.206224125098e-1 4.234478241081e-1 7.211705448414e-1 4.254149350961e-1 5.245308746652e-1 2.078832692472e-1 5.281553802943e-1 4.967931003402e-2 3.493891977747e-2 3.530433140839e-3 3.584276936087e-2 4.937796109071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982497380982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899762177756e-1 5.159493004156e-1 4.614809834070e-1 7.317307408082e-1 4.584329848246e-1 4.848756021668e-1 1.839177178973e-1 4.936921122426e-1 4.517725159380e-2 3.369116535146e-2 5.459947245605e-3 3.226120127202e-2 4.585215598161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004566864066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130606189154e-1 5.013078602824e-1 4.885030295623e-1 7.517923726072e-1 4.532043946695e-1 4.689601447142e-1 1.899626759013e-1 4.796076381374e-1 4.620329038913e-2 2.912247320457e-2 6.922331089099e-3 3.308250202889e-2 4.283753256477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001790898716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992002617496e-1 5.076762311699e-1 4.636151334598e-1 7.741321838671e-1 4.463648909626e-1 4.845098857999e-1 1.744276120628e-1 4.956359216219e-1 4.677314783763e-2 2.751046200642e-2 3.352690817734e-3 3.268334357330e-2 4.590913378704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986634408809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926452941441e-1 5.131411170580e-1 4.434936097412e-1 7.626074509906e-1 4.482476595416e-1 4.958518217406e-1 1.655893933076e-1 5.029126158208e-1 4.644534955068e-2 3.130560546676e-2 2.632053169902e-3 3.337614948501e-2 4.838628879213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985972051637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.169744537530e-1 5.063766277113e-1 4.702354504225e-1 7.333739918618e-1 4.847230679943e-1 4.788793722957e-1 1.726980818350e-1 4.642050951152e-1 4.528387133879e-2 3.209971822595e-2 6.789367385195e-3 3.011950046362e-2 4.421345323489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022120681778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.434928296260e-1 5.552614824140e-1 4.996596860335e-1 7.587104909801e-1 4.914694749478e-1 4.390001683924e-1 1.765555947934e-1 4.890153934338e-1 4.333670981703e-2 3.024572291879e-2 1.126342410403e-2 3.481742013048e-2 4.929228418715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974815101088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844228121699e-1 5.291173635977e-1 4.347331862937e-1 7.108077669608e-1 4.446670637505e-1 4.958103902000e-1 1.808660107502e-1 5.201758308949e-1 4.465927046907e-2 3.512458858865e-2 7.714147941849e-3 3.753005389793e-2 4.918661557284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992824516087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735153621190e-1 5.236769218647e-1 4.692713059571e-1 7.568103289229e-1 4.537420158264e-1 4.808120154477e-1 1.794021591712e-1 4.953198661281e-1 4.521587159990e-2 2.957845708633e-2 5.919910660586e-3 3.235812522375e-2 4.720217607970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961948390174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.521545616543e-1 5.422164092180e-1 4.088066745059e-1 6.541675718868e-1 4.208643193769e-1 5.444925391478e-1 2.179059686103e-1 5.359993562553e-1 4.874106357756e-2 4.007432792458e-2 8.937647082246e-3 3.807489060321e-2 4.951306033065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012076418819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828612175537e-1 5.207960340259e-1 4.441886400138e-1 7.591406885981e-1 4.494455472572e-1 4.943992168017e-1 1.828889992449e-1 5.069081960196e-1 4.647595518399e-2 3.328094058586e-2 6.568076263633e-3 3.688464648873e-2 4.823826078155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968927471342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.576420423223e-1 5.488757434933e-1 4.658847693945e-1 7.017004920637e-1 4.341989205440e-1 4.791373025026e-1 1.806686734956e-1 5.234987061485e-1 4.455188021310e-2 3.540545135364e-2 8.868122078218e-3 3.876925681311e-2 4.972611091905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993087856045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.479149609853e-1 5.364712855706e-1 4.074529329762e-1 6.905638704145e-1 4.111426417793e-1 5.515182654300e-1 2.220928185409e-1 5.423598870987e-1 4.926553176957e-2 4.226164535347e-2 5.557258533253e-3 3.646429392472e-2 5.002246366805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984060811411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874509874781e-1 5.155398677155e-1 4.722056312371e-1 7.666071349042e-1 4.508176556993e-1 4.777684831013e-1 1.713605430114e-1 4.826350017342e-1 4.522348030482e-2 3.360599217716e-2 4.708158148984e-3 3.120770574585e-2 4.493017015359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010562645138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804113568470e-1 5.161049453199e-1 4.883580255546e-1 7.397016545939e-1 4.276385503660e-1 4.809311697440e-1 1.953687825852e-1 5.160231720783e-1 4.686522735709e-2 2.940729029567e-2 4.853349738049e-3 3.693315619925e-2 4.796596445883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994375510158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027839299218e-1 5.085959969337e-1 4.489298031354e-1 7.591168415551e-1 4.485775548569e-1 4.999129380693e-1 1.659047191180e-1 4.947742208654e-1 4.925014464501e-2 3.090670973143e-2 2.982625797862e-3 3.533772498866e-2 4.730230053914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002894714588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.296765353368e-1 4.946515575576e-1 4.970592382605e-1 7.893114630825e-1 4.614859546808e-1 4.400232081759e-1 1.546513257327e-1 4.832856362952e-1 4.339229195203e-2 2.603360255524e-2 4.881200408035e-3 3.129886128262e-2 4.714383926815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978199657167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.406267709399e-1 4.973466244937e-1 4.815662314165e-1 7.531605242272e-1 4.593727304827e-1 4.587257015697e-1 1.517718207072e-1 4.754427929437e-1 4.415850160576e-2 3.158047798788e-2 6.585390766355e-3 3.262849195284e-2 4.523359807313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945554733379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.130250556202e-1 6.510966897316e-1 3.936912512035e-1 5.260177726244e-1 4.030980008150e-1 5.712462718364e-1 2.627122618503e-1 5.628926422739e-1 5.453330852402e-2 4.833228701677e-2 4.973632674378e-2 5.428439305691e-2 5.488847208257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035693433189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347470508708e-1 5.457782855698e-1 4.830752691081e-1 7.513463838195e-1 4.683552530517e-1 4.790570603708e-1 1.915542544675e-1 5.099691610821e-1 4.544005676650e-2 2.760076267362e-2 5.828275044496e-3 4.081570828989e-2 5.212591207379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014022134779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.393382738223e-1 4.957856539067e-1 4.777564999917e-1 7.690068662133e-1 4.988194429855e-1 4.351462203036e-1 1.628382586047e-1 4.740976338258e-1 4.346485673811e-2 2.725078333857e-2 8.389412641961e-3 3.426583214275e-2 4.786240026377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934903170177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.051171906811e-1 6.467966195845e-1 4.097798147619e-1 5.251428328398e-1 3.566456145328e-1 5.134969832738e-1 2.860630241047e-1 6.140232605275e-1 4.526026392321e-2 5.236634889710e-2 5.610865861976e-2 6.160680235686e-2 6.249575607421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028811302937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810176573484e-1 5.209286560878e-1 4.939632352194e-1 7.978106547068e-1 4.448940374047e-1 4.725949325771e-1 1.754928423181e-1 4.788264912273e-1 4.681850092829e-2 3.110487672255e-2 7.008436961644e-3 2.933619687992e-2 4.901478455533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008348121378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774453501002e-1 5.391346353695e-1 4.945159384277e-1 7.564075629903e-1 4.923998989065e-1 4.687676931081e-1 1.668175312637e-1 4.487654881859e-1 4.862309965509e-2 3.391933642149e-2 9.847819159540e-3 2.760073796098e-2 4.410302982954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988777749498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.565419571092e-1 5.299164337367e-1 4.032310609598e-1 6.950595694147e-1 4.156475090808e-1 5.326183924660e-1 2.223114221874e-1 5.540514144288e-1 4.681900287635e-2 3.523010533663e-2 4.854874774384e-3 4.011475789597e-2 5.238124923180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981942021062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909037372802e-1 5.162863362291e-1 4.340582817981e-1 7.399950928600e-1 4.489567219749e-1 5.065509558412e-1 1.794706429434e-1 4.974175295974e-1 4.686209393360e-2 3.435183969105e-2 5.928110047778e-3 3.404390437647e-2 4.711677448919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983582145228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596838817202e-1 5.386253957937e-1 4.210732321617e-1 7.014008191188e-1 4.483240473604e-1 5.464027308208e-1 2.010521853801e-1 4.878204246438e-1 5.251369648243e-2 4.283339004790e-2 7.328596096167e-3 3.142399254092e-2 4.509975306086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896844431631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626803649591e-1 5.724418041343e-1 4.506301009522e-1 5.892995554742e-1 4.314232684083e-1 5.152763455177e-1 1.893266293205e-1 4.843469187555e-1 5.324737634202e-2 3.854913182176e-2 2.501196918015e-2 3.839825058197e-2 4.621271618327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925404771727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.791146049156e-1 6.113208042870e-1 3.748484088756e-1 5.786760066749e-1 4.179274806782e-1 5.388417165141e-1 2.665526483245e-1 4.909701026208e-1 5.716676380962e-2 5.713619714987e-2 5.404312655809e-2 5.140794788650e-2 4.739896343170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929299208048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080626140989e-1 6.105925410600e-1 4.313392061574e-1 5.954451719165e-1 4.544330211091e-1 5.127270755944e-1 1.942885525364e-1 5.151435627399e-1 4.944194241240e-2 3.913891805319e-2 2.576145892858e-2 4.393894821970e-2 4.898619522157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011506699262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050977675488e-1 5.049668719205e-1 4.820773789216e-1 7.662019951146e-1 4.830857932312e-1 4.700541689954e-1 1.883974020997e-1 4.531989663399e-1 4.610217339344e-2 3.284644261092e-2 8.286906077616e-3 2.824902324992e-2 4.294180975816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.893012122502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803973670490e-1 5.655290906968e-1 4.557387026743e-1 6.000120621109e-1 4.410833157798e-1 5.012257135286e-1 1.803836120920e-1 4.707117714452e-1 5.200461741004e-2 3.664190691019e-2 2.496483760283e-2 3.795104234488e-2 4.636808285703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029539848508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.529516810705e-1 5.706463237795e-1 5.175851106714e-1 7.627954072181e-1 5.349457000773e-1 4.580790789897e-1 1.422359407511e-1 4.163046849969e-1 4.708164700493e-2 4.255747058474e-2 1.534714004934e-2 2.500955661571e-2 4.400010669885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990086206333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.331245943313e-1 4.956288936339e-1 4.994628741868e-1 7.383857459840e-1 4.646172509542e-1 4.579896913415e-1 1.761293377642e-1 4.692148473125e-1 4.487548590739e-2 2.938789651292e-2 6.497134026257e-3 3.234938714238e-2 4.242306723536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989122899993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.361204131932e-1 4.968968683318e-1 4.841612970314e-1 7.516862404436e-1 4.845655896923e-1 4.558525891676e-1 1.626149599584e-1 4.646663681437e-1 4.366264570007e-2 2.869233918252e-2 6.082941547656e-3 2.928142918673e-2 4.483921841401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010515497316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.230566846132e-1 5.963347880805e-1 5.099732621430e-1 6.977068395174e-1 5.133646268520e-1 4.761201346467e-1 1.648912535401e-1 4.445526435321e-1 4.911313096268e-2 4.490065713664e-2 1.729858479795e-2 2.780192792476e-2 4.540096356935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.892664440990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053476384776e-1 5.989094619664e-1 4.131892076211e-1 5.689148322925e-1 4.214003787066e-1 5.158727375588e-1 2.559221693752e-1 4.744720366321e-1 5.372449770805e-2 4.732470897760e-2 4.339602261137e-2 4.621847548648e-2 4.797227357602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019802412966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684601853009e-1 5.414857109399e-1 5.088108306066e-1 7.784351127853e-1 5.016459092082e-1 4.247168277669e-1 1.617619774496e-1 4.713087976891e-1 4.235107273669e-2 2.812741344110e-2 1.024520462272e-2 3.401192515212e-2 4.844144526711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975746995234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.565049165762e-1 5.348463523145e-1 3.997353190352e-1 6.641974983530e-1 4.297076019568e-1 5.609256218086e-1 2.236362270470e-1 5.223112495464e-1 5.076282972690e-2 4.172893497931e-2 6.831946756839e-3 3.710308063247e-2 4.745541650113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.880136424344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899309056826e-1 6.054663204483e-1 4.005697825184e-1 5.639438170832e-1 3.933761405494e-1 5.334254176570e-1 2.510550837022e-1 5.106877470421e-1 5.366515131736e-2 4.464021461286e-2 3.781844578099e-2 4.733202837845e-2 4.822536957125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928404806113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046398396414e-1 5.405105275862e-1 4.639844912246e-1 6.560373880750e-1 4.331320010273e-1 4.916806527248e-1 1.605728210436e-1 4.955637952614e-1 4.821259197081e-2 3.321910699303e-2 1.493720450803e-2 3.753815627840e-2 4.837622977891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004141612572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129551731637e-1 5.058448526998e-1 4.519974786748e-1 7.798863957921e-1 4.558522083251e-1 4.679124452856e-1 1.646605757571e-1 5.010030072971e-1 4.410468140890e-2 2.999062783182e-2 5.362314386680e-3 3.565866549906e-2 4.891318645024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982893761047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947739997014e-1 5.146276481127e-1 4.832027304806e-1 7.409287655380e-1 4.528078782060e-1 4.730087337805e-1 1.720371808469e-1 4.921254794090e-1 4.500538689933e-2 3.103272569631e-2 4.871674476339e-3 3.281485752428e-2 4.565670037532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932509315582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939930290157e-1 5.439114839270e-1 4.460381679632e-1 6.559487760906e-1 4.289039731899e-1 5.159895710906e-1 1.714711865416e-1 4.944149747847e-1 5.092966616895e-2 3.492500618075e-2 1.450971899908e-2 3.534055433150e-2 4.613320729832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997276442110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.443467470952e-1 5.836534091582e-1 5.004393215152e-1 7.060849435624e-1 5.185557180927e-1 4.732658467782e-1 1.539552940756e-1 4.365326023119e-1 4.843060239114e-2 4.361469699078e-2 1.625297406047e-2 2.683652369786e-2 4.530776238074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000364517056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.215760983772e-1 4.988135816471e-1 4.918564080585e-1 7.496401864334e-1 4.682052441171e-1 4.629266058431e-1 1.814925749595e-1 4.701437926887e-1 4.527759920487e-2 2.835820289228e-2 6.789166316955e-3 3.199540944551e-2 4.328964707192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991056258865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.294891393660e-1 4.987294677152e-1 4.642347549856e-1 7.611096174841e-1 4.846402609971e-1 4.845571726530e-1 1.600596401683e-1 4.494406260253e-1 4.722809794069e-2 3.561088408473e-2 5.549691451123e-3 2.749649300004e-2 4.291041299390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987119479516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922646509127e-1 5.335240605893e-1 4.784293838432e-1 7.361141953802e-1 5.088868357808e-1 4.881787075815e-1 1.525155390845e-1 4.320987176609e-1 5.023003394210e-2 3.676733790552e-2 8.481451695412e-3 2.665930106842e-2 4.296926407182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946702927746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.693660615065e-1 6.113183329976e-1 3.569602587146e-1 5.771029128498e-1 4.052540610517e-1 5.430784026465e-1 2.760386932348e-1 5.225354045425e-1 5.787302127575e-2 6.043421573484e-2 5.850151033257e-2 5.847517664419e-2 4.976487621431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926313302622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.229359416404e-1 6.072550010075e-1 4.592090009226e-1 6.132109661456e-1 4.735730988357e-1 4.725335263138e-1 1.830512566930e-1 4.895877907533e-1 4.851579538314e-2 3.804799029382e-2 2.974098041298e-2 4.133990325816e-2 4.731205096173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997531549950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577739601521e-1 5.351371083356e-1 4.377282102855e-1 7.205823557782e-1 4.505378381507e-1 5.322727776272e-1 2.059209922648e-1 4.825132974826e-1 5.266426249015e-2 4.070483245415e-2 7.195551497537e-3 3.037327485839e-2 4.412708857328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995837000962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531096178029e-1 5.368288779952e-1 4.545670090372e-1 7.225646765906e-1 4.221298539601e-1 4.738832685739e-1 2.049119833782e-1 5.537367884496e-1 4.430757534645e-2 2.653595054436e-2 6.760717764347e-3 4.272976762739e-2 5.377091389145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999677318127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686984013991e-1 5.242705946606e-1 4.161486495241e-1 7.107264968066e-1 4.369833562380e-1 5.250260480292e-1 2.154110433010e-1 5.250568950532e-1 4.746929619951e-2 3.525266144656e-2 5.806330122573e-3 3.914971769141e-2 4.967782765479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981072978118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863654367718e-1 5.167292107709e-1 4.224032789982e-1 7.291044269500e-1 4.258999421949e-1 5.062837398105e-1 1.930325275377e-1 5.309750334491e-1 4.456288314463e-2 3.432482167879e-2 4.244546839068e-3 3.693298353318e-2 5.021414643866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997983125426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938343081736e-1 5.130477074489e-1 4.756467214808e-1 7.641485309964e-1 4.528346981430e-1 4.753004357424e-1 1.726106226503e-1 4.929409324855e-1 4.528763935640e-2 2.916323169457e-2 4.765130930796e-3 3.179502495350e-2 4.660814136953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980271467656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708359791302e-1 5.238053153105e-1 4.186890751474e-1 7.161692704173e-1 4.135101295424e-1 5.358835383293e-1 1.985245386639e-1 5.276873875934e-1 5.235982542557e-2 3.630556871126e-2 4.115485382318e-3 3.601949610667e-2 4.636585789614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988478246704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884084371886e-1 5.153812105785e-1 4.437939916593e-1 7.305900137929e-1 4.225363760315e-1 5.098819007536e-1 1.905409763535e-1 5.175065107237e-1 4.766526731584e-2 3.333914367587e-2 6.112682106585e-3 3.419105475522e-2 4.853068176933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982007043084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902851962859e-1 5.165551745926e-1 4.504108940422e-1 7.510757480430e-1 4.488460588385e-1 4.998939084014e-1 1.657856239011e-1 4.974966753119e-1 4.822796069851e-2 3.168412577395e-2 3.026253051479e-3 3.252457827845e-2 4.619484586461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987925355698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063855921655e-1 5.091716342635e-1 4.646144178960e-1 7.662483783226e-1 4.620009987276e-1 4.728149756927e-1 1.564513846109e-1 4.930116779784e-1 4.441164435887e-2 2.993800106549e-2 3.520896579097e-3 3.133790004922e-2 4.801785398872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007377306005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692686464403e-1 5.235359316827e-1 4.762372046310e-1 7.339669726771e-1 4.563872900705e-1 4.923997827013e-1 2.033237162597e-1 4.901438617280e-1 4.725031753766e-2 3.297099396875e-2 6.673974232582e-3 3.021687023463e-2 4.500174384028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975019973832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915433280252e-1 5.172240329809e-1 4.600935665615e-1 7.355487371627e-1 4.383093185676e-1 4.945874843795e-1 1.754092636495e-1 5.018235707178e-1 4.718961561139e-2 3.138992127801e-2 3.441615384033e-3 3.306462992397e-2 4.539488959019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004471932405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968670490964e-1 5.167309583262e-1 4.718006767737e-1 7.647469419334e-1 4.426548601945e-1 4.835605611311e-1 1.651690610139e-1 4.969807682674e-1 4.655159897905e-2 3.350246612067e-2 7.538524746390e-3 3.219956895437e-2 4.616889686795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911814489077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024484393034e-1 5.926770422757e-1 4.086978373640e-1 5.975519343629e-1 4.005059497948e-1 5.355065268066e-1 2.271462888492e-1 5.443822706983e-1 4.873901236699e-2 4.074616278175e-2 2.900640496603e-2 3.786060293267e-2 4.654601657425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980718727687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764862050600e-1 5.286209746758e-1 4.334800257033e-1 7.065336564415e-1 4.373876615957e-1 5.232616748446e-1 1.892487662396e-1 5.080651430047e-1 4.883876537324e-2 4.165427507175e-2 8.242058138230e-3 3.262846014294e-2 4.627106139617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970400638995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713476742154e-1 5.455289956751e-1 4.313024580205e-1 7.088293691847e-1 4.530186742513e-1 5.122216532506e-1 1.693521916800e-1 5.023631455989e-1 4.722579298805e-2 3.685018504287e-2 1.120218348863e-2 3.463900005397e-2 4.651931554450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945628749446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.442748114509e-1 5.640277874632e-1 4.190484593739e-1 6.715782481827e-1 4.032436946944e-1 5.250619527204e-1 1.942515030896e-1 5.363465707499e-1 4.821757675213e-2 3.555147554851e-2 1.883178954907e-2 3.711437759531e-2 4.808050227566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985007842830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.468216854318e-1 5.499509287127e-1 4.554767066786e-1 6.939842479069e-1 4.247049502854e-1 5.174539381162e-1 1.988210071614e-1 5.173094969342e-1 5.013630117997e-2 3.894573432332e-2 1.213495620942e-2 3.336303488389e-2 4.590485500597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980807541595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921180778174e-1 5.151860891597e-1 4.623062625542e-1 7.395379549701e-1 4.538439172592e-1 4.753570516857e-1 1.781346400951e-1 5.055843708561e-1 4.416529424641e-2 2.941871883528e-2 4.958767722764e-3 3.183928614818e-2 4.835711024475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979443204328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726739240965e-1 5.264933175451e-1 4.450108663231e-1 7.137823798621e-1 4.427215780820e-1 5.089471326547e-1 1.951645870543e-1 5.047862595546e-1 4.769003980407e-2 3.430534527650e-2 8.296894684585e-3 3.329070298424e-2 4.628017640624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992815093569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585565469393e-1 5.303879842309e-1 4.200402955374e-1 7.173466105455e-1 4.217212027393e-1 5.263516931661e-1 2.086359883949e-1 5.354780862847e-1 4.790506446573e-2 3.352705977260e-2 6.438678623873e-3 3.705402095539e-2 4.937186191283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986252521207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666340454900e-1 5.266573581594e-1 4.239665098340e-1 7.129322079578e-1 4.163329426048e-1 5.336130501431e-1 2.057648284626e-1 5.313811391172e-1 4.910949839804e-2 3.446180224225e-2 4.538978924184e-3 3.376022202841e-2 4.709993784478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985327834483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594716194697e-1 5.283686474373e-1 4.542693267886e-1 7.429801974468e-1 4.427982390623e-1 5.025186952350e-1 1.927332086440e-1 5.005450513603e-1 4.716986677734e-2 3.238379543472e-2 5.341983814415e-3 3.077494231564e-2 4.597226069728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982896429353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783517259330e-1 5.209608663075e-1 4.476560481517e-1 7.492840288167e-1 4.339626738810e-1 5.075053377357e-1 1.777468239604e-1 5.065300343511e-1 4.794541323534e-2 3.098564824710e-2 2.779373025915e-3 3.268025202597e-2 4.650820368145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973053394861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823581889732e-1 5.205652817663e-1 4.316234349396e-1 7.106026561223e-1 4.279999356542e-1 5.187624028248e-1 1.934181760232e-1 5.191765378939e-1 4.790188725881e-2 3.381091012811e-2 6.610735809759e-3 3.355842991712e-2 4.666481754973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996089251660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714604759492e-1 5.241138295461e-1 4.308778488253e-1 7.279462610035e-1 4.159219856145e-1 5.232818534177e-1 1.967100202276e-1 5.342713999853e-1 4.851492986724e-2 3.400439677477e-2 6.102195018237e-3 3.471425657355e-2 4.816979885683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992846267975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828677092959e-1 5.228614884497e-1 4.477838503700e-1 7.300167482861e-1 4.437911599235e-1 5.039063914741e-1 1.867194711281e-1 5.061123567104e-1 4.745071485572e-2 3.414692300424e-2 7.667448607369e-3 3.208379596377e-2 4.743820990565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980191128366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695481270133e-1 5.286248318689e-1 4.154081690396e-1 6.844005757800e-1 4.276184427227e-1 5.352085274141e-1 2.102205076621e-1 5.337167173383e-1 4.774519304106e-2 3.530133584473e-2 7.749861773742e-3 3.601377832894e-2 4.863506053842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988855702735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835240519251e-1 5.199446153771e-1 4.392318518623e-1 7.455713535039e-1 4.331977376792e-1 5.057427866835e-1 1.814093418494e-1 5.140264267941e-1 4.676867657004e-2 3.101408789797e-2 5.560500343050e-3 3.517399615271e-2 4.769027609699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964862825421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.473092232291e-1 5.457893757174e-1 4.297033674417e-1 6.705030321495e-1 4.130979507374e-1 5.356349957022e-1 2.127638630341e-1 5.300955319383e-1 5.040020295069e-2 3.745880236736e-2 1.172512746012e-2 3.442570118387e-2 4.595565150910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993643843327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858140036212e-1 5.144074255167e-1 4.525097801349e-1 7.381013805090e-1 4.549237786272e-1 4.949148718639e-1 1.893338650741e-1 5.011398951296e-1 4.606276115684e-2 3.218441012683e-2 5.377235590846e-3 3.140547870286e-2 4.746895727249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954433127700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536384699056e-1 5.496488117527e-1 4.412013991162e-1 6.845483831139e-1 4.356381203881e-1 5.115298741443e-1 1.930102617824e-1 5.091339724778e-1 4.779773009400e-2 3.583754670765e-2 1.266440383223e-2 3.362204547786e-2 4.616210890744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975938384570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.377234116827e-1 5.513119168714e-1 4.104964750989e-1 6.859534697264e-1 4.022177331281e-1 5.337451085496e-1 2.197606407816e-1 5.525452644548e-1 4.805347217957e-2 3.355314889044e-2 1.246769983876e-2 3.895029003413e-2 4.915975333321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997025251193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737895086718e-1 5.226127879300e-1 4.307662139045e-1 7.231991028898e-1 4.173355135391e-1 5.166984916874e-1 2.045325650580e-1 5.350277669039e-1 4.772051305508e-2 3.306668504470e-2 7.718680779060e-3 3.568162553278e-2 4.887579619690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014500705934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663280673168e-1 5.269824716541e-1 4.986749295734e-1 7.330444595168e-1 4.609961859835e-1 4.767233679368e-1 1.983807484354e-1 4.891305463290e-1 4.630606214273e-2 3.317126698439e-2 7.818429263172e-3 3.127709693354e-2 4.566707386432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976642807064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053030882339e-1 5.084058800275e-1 4.618586598453e-1 7.694586149014e-1 4.399395501541e-1 4.886155751894e-1 1.594192533440e-1 4.871265450801e-1 4.748636232451e-2 3.084711505652e-2 2.916728811617e-3 3.134687706172e-2 4.391855703337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973683321749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985254799332e-1 5.135051759511e-1 4.520583386370e-1 7.266801516747e-1 4.272302617599e-1 5.015186165123e-1 1.781769489054e-1 5.097814480163e-1 4.750853466285e-2 3.295248341897e-2 6.278007712260e-3 3.355423250257e-2 4.591364206292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990810706293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716773545613e-1 5.235002530780e-1 4.410262707693e-1 7.192665182649e-1 4.222717846973e-1 5.154122286323e-1 2.024336783405e-1 5.283241330761e-1 4.797234285415e-2 3.302142692781e-2 4.360600783713e-3 3.370022706685e-2 4.784388724077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976310614260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698423769676e-1 5.380893131993e-1 4.311547275619e-1 7.095753116394e-1 4.339323527944e-1 5.130775120345e-1 1.870908282111e-1 5.188937683072e-1 4.668492890560e-2 3.566829680045e-2 1.121179157746e-2 3.289738454775e-2 4.819202171369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943288620035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.385124450770e-1 5.608092564980e-1 4.017007646297e-1 6.556502842826e-1 4.168165484458e-1 5.393215806044e-1 2.127871494122e-1 5.347079359043e-1 4.769358929453e-2 3.556207953276e-2 1.545005979119e-2 3.633352018011e-2 4.794340638205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991627077376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637119904987e-1 5.345846045563e-1 4.318842565730e-1 7.296867330079e-1 4.285863205774e-1 5.105448951456e-1 1.886413393013e-1 5.295845756285e-1 4.676313869258e-2 3.245324217674e-2 9.130953170365e-3 3.725989917617e-2 4.879512887138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975090913335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.427667751078e-1 5.433974714677e-1 4.220386377230e-1 6.691751172823e-1 4.079802957672e-1 5.452021865217e-1 2.243526696642e-1 5.401192313205e-1 5.062453325713e-2 3.704540926939e-2 1.046246840049e-2 3.489088138595e-2 4.703523616708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991258588218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944655275485e-1 5.124191328020e-1 4.592756023956e-1 7.498573448563e-1 4.671309973888e-1 4.735841226231e-1 1.791322733973e-1 4.984177687704e-1 4.364724273828e-2 2.855242831882e-2 5.246279964819e-3 3.110337857269e-2 4.842648884105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982578116097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.583163537374e-1 5.361982280938e-1 4.372280128073e-1 7.021060578826e-1 4.375595838284e-1 5.193656460393e-1 2.020986857934e-1 5.147082120029e-1 4.830697075615e-2 3.460881684344e-2 9.419066811754e-3 3.530708728586e-2 4.735539421456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993238023812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563765389656e-1 5.328792231885e-1 4.107302789137e-1 7.124439917586e-1 4.223065883403e-1 5.376332553640e-1 2.086299632128e-1 5.373364354834e-1 4.884780675742e-2 3.409357224671e-2 6.594062127714e-3 3.685722430872e-2 4.850908314497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984109921325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.559438033148e-1 5.315501237803e-1 4.141671390377e-1 7.107194068996e-1 4.214477891485e-1 5.366009793919e-1 2.102068845986e-1 5.338091077924e-1 4.820775565337e-2 3.352293493157e-2 3.687637747319e-3 3.569861663428e-2 4.854774239493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951672754270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.133074209544e-1 5.867472392653e-1 4.242938748844e-1 6.484860581017e-1 4.114774166774e-1 5.274000154164e-1 2.053603722234e-1 5.450563496749e-1 4.762770805106e-2 3.730575251802e-2 1.983989592227e-2 3.688274756324e-2 4.788790301795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028462687936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.310417669221e-1 5.406258287837e-1 4.612015006325e-1 7.287810821004e-1 4.441018620344e-1 5.173572694015e-1 2.179921224757e-1 5.114067684933e-1 5.049200453190e-2 3.628788507655e-2 7.701365666542e-3 3.426049573952e-2 4.721273607774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980340529629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801543964829e-1 5.187751217249e-1 4.463674346171e-1 7.191390211257e-1 4.377224960050e-1 5.198879161032e-1 1.951855529578e-1 5.000225747870e-1 4.949527503079e-2 3.431060395112e-2 5.824090050436e-3 2.878280948562e-2 4.467323730776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983467042700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005258206852e-1 5.112230576341e-1 4.354956101191e-1 7.605840954330e-1 4.540751816419e-1 5.042124901702e-1 1.588003594838e-1 4.984783036869e-1 4.684107013468e-2 3.223280431023e-2 2.150843433434e-3 3.138291408388e-2 4.746449188376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994085531348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784680462163e-1 5.204461599679e-1 4.672788163313e-1 7.262816503807e-1 4.341692660853e-1 5.000717090251e-1 1.985999602830e-1 5.056144318250e-1 4.855656497728e-2 3.067263848589e-2 6.142517524825e-3 3.251237180723e-2 4.527139843790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993013399631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850185490051e-1 5.178535498379e-1 4.388940582102e-1 7.235957540529e-1 4.331588864523e-1 5.180665295917e-1 1.938599209955e-1 5.117185214098e-1 4.850395445876e-2 3.561186633189e-2 6.655733287744e-3 3.327445268229e-2 4.680162331530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990539107619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728255439536e-1 5.215736257620e-1 4.208136158467e-1 7.456798140087e-1 4.474229537060e-1 5.336890929791e-1 1.789802976803e-1 5.035039139713e-1 5.008817347399e-2 3.581999173143e-2 1.780351653354e-3 3.150426386145e-2 4.685746899132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988904882490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945793936258e-1 5.113905693499e-1 4.661958286366e-1 7.339010252036e-1 4.577499490293e-1 4.871115800878e-1 1.883897356542e-1 4.905362636630e-1 4.600196237061e-2 3.069115978941e-2 6.585148714363e-3 3.061430881721e-2 4.515795754823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986285942983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628822150452e-1 5.316059589830e-1 4.461340984246e-1 7.137942949096e-1 4.296636335584e-1 5.118988203362e-1 2.013258330674e-1 5.172552773230e-1 4.754475630308e-2 3.421749902496e-2 8.503755719977e-3 3.455365772669e-2 4.690614256104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984195915328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800083855697e-1 5.206910750757e-1 4.410775192399e-1 7.267079048913e-1 4.468747881511e-1 5.069316026435e-1 1.893193837330e-1 5.086879542295e-1 4.626445623267e-2 3.207804538669e-2 5.436948239188e-3 3.202388323996e-2 4.809396869530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982143090182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946417010365e-1 5.141647928451e-1 4.360714646043e-1 7.592913582703e-1 4.489706902170e-1 5.127541065653e-1 1.618929628859e-1 4.941450781064e-1 4.863297363415e-2 3.331022032970e-2 1.842347676998e-3 3.028977973266e-2 4.613561427808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983930524413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991510676761e-1 5.115074520077e-1 4.342332791645e-1 7.633250043361e-1 4.693211407785e-1 5.075815076634e-1 1.588639305140e-1 4.815117168424e-1 4.718382305164e-2 3.288883844922e-2 1.923064955350e-3 3.009990774555e-2 4.633979122896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935247132687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.123084031261e-1 5.766835542900e-1 4.074639591648e-1 6.412139143105e-1 4.017150266764e-1 5.465178094848e-1 2.230217923895e-1 5.397385836318e-1 4.919060594584e-2 3.575420226204e-2 1.844499770317e-2 3.661875952622e-2 4.657552417544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982049580011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996988284368e-1 5.811810622378e-1 4.356721364944e-1 6.695934858415e-1 4.122987503224e-1 5.374146267636e-1 2.219561021275e-1 5.368283137345e-1 4.931083777816e-2 3.804469359532e-2 1.646534050100e-2 3.538902223740e-2 4.819637994101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991043904384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756440907161e-1 5.190065838803e-1 4.287497386579e-1 7.098001889794e-1 4.429778727719e-1 5.344502550454e-1 2.105874616763e-1 5.010945031354e-1 5.097882448924e-2 3.569193047941e-2 7.372153396682e-3 3.006586125189e-2 4.462443990400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984050731313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011724920916e-1 5.107928873785e-1 4.426707153511e-1 7.614169168279e-1 4.561057202039e-1 4.953974654624e-1 1.578702518075e-1 4.991898409523e-1 4.569421368736e-2 3.134274472938e-2 2.096385701632e-3 3.210637192988e-2 4.819472518956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986910662953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852616609705e-1 5.161079810570e-1 4.757863432858e-1 7.472556096780e-1 4.305618058515e-1 4.910501143435e-1 1.812605452997e-1 5.001829341204e-1 4.738298763371e-2 2.969305340613e-2 5.599386002892e-3 3.167583111106e-2 4.509241019236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990738948723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986628021476e-1 5.115149275114e-1 4.536980944045e-1 7.453407541858e-1 4.475999216335e-1 4.982076387427e-1 1.774580125767e-1 4.964615842551e-1 4.692588381709e-2 3.137532131841e-2 5.480333807556e-3 3.167613037323e-2 4.633754394919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990885348397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853237075937e-1 5.173003251213e-1 4.407487155586e-1 7.486868371206e-1 4.451660934538e-1 5.144183358059e-1 1.696810245249e-1 5.058380256666e-1 4.844799312727e-2 3.357025982834e-2 1.733466581211e-3 3.276730766087e-2 4.720325635401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997066436262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013530597094e-1 5.060157188574e-1 4.762751453225e-1 7.479294921438e-1 4.552186579010e-1 4.778290723183e-1 1.880291352908e-1 4.874021877607e-1 4.561666384135e-2 2.974320522417e-2 6.447927802287e-3 3.052750338758e-2 4.467866670270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928486341774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075791364305e-1 5.849216746336e-1 4.139261403488e-1 6.367165218464e-1 3.959117163830e-1 5.391288466453e-1 2.161681924759e-1 5.448150181941e-1 4.870640925654e-2 3.583429988925e-2 1.984485340368e-2 3.751384525333e-2 4.741968701374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992659766270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922925782731e-1 5.143391019238e-1 4.501705387153e-1 7.326805821127e-1 4.375024530668e-1 5.038195475327e-1 1.860591925039e-1 5.095513687174e-1 4.682841890478e-2 3.248915521700e-2 5.954491590875e-3 3.301454824645e-2 4.795778946505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985526817242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777654880306e-1 5.210747417775e-1 4.288350393755e-1 7.481459644430e-1 4.462977331499e-1 5.224344483896e-1 1.749553801697e-1 5.023810714397e-1 4.905144776083e-2 3.428404651056e-2 1.783638615564e-3 3.234539101832e-2 4.617242656081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985462034904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834755016914e-1 5.177933392379e-1 4.366098724780e-1 7.497294381720e-1 4.431506854807e-1 5.124347591231e-1 1.735995419826e-1 5.071272229947e-1 4.720308862727e-2 3.271393942680e-2 2.059624408588e-3 3.181848832553e-2 4.774653295555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987657312834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681209708773e-1 5.273530637986e-1 4.445591521996e-1 7.132135680658e-1 4.271837108082e-1 5.169557101720e-1 1.997870318590e-1 5.194315156217e-1 4.842369194862e-2 3.483031948207e-2 6.632118435019e-3 3.435919230282e-2 4.680726726370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984750531833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.259608917015e-1 5.635647633276e-1 4.487766543065e-1 6.932848641465e-1 4.274825891935e-1 5.162245588380e-1 2.054156565454e-1 5.237624874341e-1 4.791558956367e-2 3.494199796591e-2 1.392219186325e-2 3.534290818851e-2 4.815537875878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990103290075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869244660604e-1 5.165363365664e-1 4.465819508166e-1 7.178301393226e-1 4.439120790364e-1 5.114913992968e-1 1.953416329922e-1 5.060879663640e-1 4.828012722907e-2 3.348574312700e-2 6.256383215916e-3 3.176527827562e-2 4.560978777171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987594473166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930919593725e-1 5.119442997950e-1 4.455829993112e-1 7.699106302200e-1 4.536313718586e-1 4.966038225397e-1 1.635535851649e-1 4.944659749941e-1 4.674415288182e-2 3.127018345642e-2 2.257077263828e-3 3.173869794814e-2 4.679971835964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992226108198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.597030162584e-1 5.287568527716e-1 4.497199270592e-1 7.289113456574e-1 4.386376710850e-1 5.188261036994e-1 1.987327348441e-1 5.048705080471e-1 4.918132161674e-2 3.183686526543e-2 5.522467018455e-3 3.194658766767e-2 4.558070720743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984637095804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940623543033e-1 5.142314133741e-1 4.421655721053e-1 7.478872305538e-1 4.569060295817e-1 4.983548693731e-1 1.765127082047e-1 4.960504998738e-1 4.626058187144e-2 3.090496283151e-2 4.789338021142e-3 3.026195518876e-2 4.624958052189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989125381459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779679443279e-1 5.205233569396e-1 4.468733867882e-1 7.464908073012e-1 4.378243924913e-1 5.074002077484e-1 1.746723282890e-1 5.121795654780e-1 4.736528803569e-2 3.275563324243e-2 1.935778171655e-3 3.526396023823e-2 4.787273240732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010513723474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931907949469e-1 5.088451567890e-1 4.412888315428e-1 7.505359110761e-1 4.675100391199e-1 4.875981348505e-1 1.856595799609e-1 5.129774352303e-1 4.457290161853e-2 2.966047417784e-2 3.993347379770e-3 3.488436966417e-2 4.979674711697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973090967184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655621621776e-1 5.280240117042e-1 4.254135114768e-1 6.996152687779e-1 4.172390971771e-1 5.276849708450e-1 2.070816629121e-1 5.324404948466e-1 4.713923767009e-2 3.503328214985e-2 5.356975680676e-3 3.493864446273e-2 4.756164730295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989679992192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611889598758e-1 5.281106615550e-1 4.282615620232e-1 7.311905965045e-1 4.256510841347e-1 5.207751941573e-1 1.956362733519e-1 5.318973202351e-1 4.741049865134e-2 3.292668056890e-2 3.291294698955e-3 3.376806555589e-2 4.957180087969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986251214975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856386110831e-1 5.151562703067e-1 4.377043269028e-1 7.610985440955e-1 4.524488962553e-1 5.171688950449e-1 1.668091024608e-1 4.865057654631e-1 5.020165168124e-2 3.494884400361e-2 1.802687146783e-3 3.168752333958e-2 4.508009719155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992013722857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.176321217794e-1 5.034757175019e-1 4.496290265423e-1 7.793784804907e-1 4.776648959444e-1 4.886416251782e-1 1.456803801414e-1 4.737129069118e-1 4.595121357796e-2 3.164704508017e-2 2.002369139464e-3 3.020845673188e-2 4.638948383753e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.274785183876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.939029395176e0 -1.981511914194e-3 1.666477037168e0 1.223399994269e0 1.774768876789e0 -1.245229110816e-1 -6.566849813496e-2 -1.482190387393e-1 9.196800559785e-4 3.420723591130e-3 4.550682829248e-3 2.111675219582e-3 4.990786472978e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.230581179868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.031835046587e0 -6.297596401764e-2 1.616835806186e0 1.403841358956e0 1.594837605622e0 -1.369626387844e-1 -8.711484875664e-2 -1.359330393695e-1 3.717656249587e-4 1.540559102355e-3 1.748967047189e-3 1.945370374743e-3 6.111912949398e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.253773660571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.034039532894e0 -6.419106341240e-2 1.638193460565e0 1.394655962842e0 1.606437759651e0 -1.408593570037e-1 -8.503091373083e-2 -1.352967178706e-1 4.033283450415e-4 1.513701966036e-3 1.632698174234e-3 1.777838611747e-3 4.974295397961e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.214502096084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.973127543046e0 -1.822136836252e-2 1.610176485037e0 1.376841877557e0 1.589814299155e0 -1.242833198296e-1 -7.847732481717e-2 -1.226509042637e-1 7.332158286676e-4 2.556709685160e-3 1.430062283225e-3 2.794705989666e-3 6.601147747631e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.201984305919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.028763224692e0 -5.867034510177e-2 1.552465582148e0 1.445653647016e0 1.571329029385e0 -1.274622197519e-1 -8.622125259238e-2 -1.288693680969e-1 4.484529116339e-4 1.818436780900e-3 5.926705934744e-4 1.725596492350e-3 4.108514432974e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.224492225224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.013072880444e0 -4.858296569896e-2 1.565568804415e0 1.463688949408e0 1.581679251305e0 -1.320726040339e-1 -9.159025157043e-2 -1.331484424056e-1 4.865899873730e-4 2.174163917756e-3 5.921375475999e-4 2.105026740557e-3 5.186851680260e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.157487886722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.575324511187e0 2.072457972027e-1 1.471861082823e0 1.216806184686e0 1.766713963843e0 -2.792593981619e-2 -1.118771698630e-2 -7.589421988488e-2 4.343478807403e-3 1.168073033693e-2 7.886736431750e-3 7.598234214432e-3 3.035043877306e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.189368584630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.664869010804e0 1.578886790650e-1 1.805416088291e0 1.313867998981e0 1.417850742394e0 -1.053432611487e-1 -5.734004472482e-2 -3.958280448221e-2 3.172480670673e-3 8.001181231590e-3 6.431288109034e-3 1.082739479641e-2 3.309830643416e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.119469976912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.516413126725e0 2.407758673930e-1 1.443558281960e0 1.179050239279e0 1.751602535152e0 1.632302617105e-3 1.094201109680e-2 -6.187249047958e-2 4.835923770860e-3 1.247308673495e-2 8.988757352243e-3 7.726856182982e-3 3.343479127914e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.205776716942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.739109902447e0 1.222978442159e-1 1.764706235907e0 1.534265759918e0 1.286081718443e0 -1.089605237927e-1 -1.185630567561e-1 -4.200711352031e-2 2.768822124301e-3 8.299950186670e-3 3.727102821655e-3 1.122220190871e-2 2.827873039454e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.206361169519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.718743476865e0 1.309383916179e-1 1.730953617103e0 1.373052102262e0 1.465062765122e0 -1.056437961951e-1 -7.689460539453e-2 -5.937204617400e-2 2.844156159392e-3 8.170348867755e-3 5.440579740455e-3 9.984292290854e-3 3.081887253823e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.102586850542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.504661743662e0 2.503209535241e-1 1.797003609627e0 9.769690953258e-1 1.565006651010e0 -6.770320788725e-2 6.273025947272e-2 -2.016910839696e-2 3.049300521245e-3 8.233155560397e-3 7.336150198343e-3 1.099796890667e-2 4.150279017389e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.864686597001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.020174559348e0 4.974373488478e-1 1.542961928152e0 1.195776161831e0 1.094537693198e0 9.041625080399e-2 1.052102632891e-1 2.503439302175e-1 8.601909048218e-3 1.148887037496e-2 2.232983689321e-2 1.565634974315e-2 9.751495254684e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965742980577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191224288550e0 4.139962622609e-1 1.645216146034e0 1.131407494504e0 1.310754156769e0 8.582132597297e-3 9.511520720801e-2 1.179434616171e-1 5.237077678231e-3 1.164958177795e-2 1.328775212157e-2 1.496589896938e-2 6.363520488948e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242580905519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.830926617241e0 6.686082564920e-2 1.643301598310e0 1.372473523475e0 1.612219403309e0 -1.073779440767e-1 -8.996103716966e-2 -1.075614512122e-1 1.804433337921e-3 5.733539564016e-3 4.539271478443e-3 7.407664373944e-3 2.214461238754e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.225510440398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.843925383766e0 5.738527650085e-2 1.668018339864e0 1.348476104589e0 1.602934588443e0 -1.165294863080e-1 -9.005433319254e-2 -1.096750099252e-1 2.126409899379e-3 7.182485830996e-3 4.744203698479e-3 5.372341055454e-3 1.604136176545e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.235358289378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.857035753723e0 5.278236535643e-2 1.585881171907e0 1.423568124520e0 1.608822883223e0 -1.070362126311e-1 -9.740964000564e-2 -1.076936394649e-1 1.965995770027e-3 6.841517237715e-3 3.569486997408e-3 5.391098918442e-3 1.639383827218e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.080965009887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.419933433944e0 2.930158401899e-1 1.710803985045e0 1.101265303272e0 1.477535500998e0 -3.929740828820e-2 5.349522863890e-2 2.279178359676e-2 3.994202969516e-3 9.447365267224e-3 1.046042295102e-2 1.237138452340e-2 5.147966778300e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.180369194875e-2" y3="-8.550596011141e-2" z3="-3.879728890564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141007308798e0" y3="6.426339788897e-1" z3="-5.584751573271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.858107698047e-1" y3="2.096249166291e0" z3="2.955051540277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.935097714615e-1" y3="2.835781963197e0" z3="2.636842836369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495403056014e0" y3="-9.494173079709e-2" z3="3.111946587557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.330456242017e0" y3="5.898582603481e-1" z3="2.997411732455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349843332931e0" y3="2.091932262014e0" z3="2.590046662884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584713265637e0" y3="2.852437098035e0" z3="2.706245458139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940191505408e0" y3="-4.780263059662e-2" z3="-2.417509399316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720063810979e0" y3="6.564272065641e-1" z3="2.401464986430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.753815612781e0" y3="2.152559922904e0" z3="1.502805098567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947447626433e0" y3="2.932877045736e0" z3="4.558220403272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399711213312e0" y3="-6.528105080568e-2" z3="-3.718955820119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194504513657e0" y3="6.555909981318e-1" z3="-6.373357479880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.274128281461e0" y3="2.119501067329e0" z3="1.389043932843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.525789708048e0" y3="2.830399260780e0" z3="3.161247222591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862057285647e0" y3="-9.819047114336e-2" z3="3.101805933796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.672612943664e0" y3="6.253018450712e-1" z3="2.820981641677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643294156905e0" y3="2.124207715455e0" z3="2.500513085700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.891905044396e0" y3="2.840935115281e0" z3="2.084746289686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228421220141e1" y3="-8.513744105592e-2" z3="-1.507676405422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108941297354e1" y3="6.280214007368e-1" z3="2.645365511661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111940732454e1" y3="2.132827071286e0" z3="1.709360905941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223636790706e1" y3="2.802047890863e0" z3="2.723374607705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475347659533e1" y3="-3.060662170473e-2" z3="-5.671823991368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352710856120e1" y3="6.604561980622e-1" z3="-4.481153649949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348003608002e1" y3="2.094206020404e0" z3="3.154369372212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468199636948e1" y3="2.905814638080e0" z3="2.242455330758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.728437743686e1" y3="-1.269900010092e-2" z3="1.227591215977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596619730428e1" y3="7.832027349586e-1" z3="1.683498967407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.586405219635e1" y3="2.257405796272e0" z3="2.926727489936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719821549903e1" y3="2.819203981477e0" z3="1.777991729243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.976046437209e1" y3="-2.795872905793e-2" z3="-1.658610539734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854135175514e1" y3="7.394468023360e-1" z3="2.592462175001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845954744328e1" y3="2.159261993310e0" z3="1.615735688554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955272361631e1" y3="3.029998916707e0" z3="5.692087297008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.845287831921e-2" y3="4.238066774064e0" z3="1.074637752842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244095934034e0" y3="4.961911308241e0" z3="9.245346542215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197189341829e0" y3="6.385270998329e0" z3="-1.893910313056e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.321648853441e-3" y3="7.086155561122e0" z3="-4.461457749878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.432067881877e0" y3="4.251349879800e0" z3="-1.138974162728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197240325727e0" y3="4.941878939353e0" z3="-1.818755275329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254403993171e0" y3="6.378156583377e0" z3="-8.620037213922e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443395900464e0" y3="7.053156712542e0" z3="3.048008794167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.885418636002e0" y3="4.411521536682e0" z3="2.588957665989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.642818209240e0" y3="5.039623402683e0" z3="-3.156099333646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.657917687383e0" y3="6.397724063122e0" z3="2.226695966584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903341669906e0" y3="7.022758336901e0" z3="3.229107436981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.337584422542e0" y3="4.239005267854e0" z3="1.500873153161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123563833435e0" y3="4.969515225170e0" z3="1.137048304450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122548625489e0" y3="6.373226772665e0" z3="5.842542883523e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378803983407e0" y3="7.102291125243e0" z3="-4.514000803396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813424281915e0" y3="4.237091838131e0" z3="-1.403338780347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.558077880514e0" y3="4.931623387958e0" z3="-2.319282591011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627134363920e0" y3="6.358321545569e0" z3="-4.184562582022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837208688217e0" y3="7.003612786091e0" z3="3.432233528489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227590068427e1" y3="4.278275921127e0" z3="2.213598216810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107237910113e1" y3="4.963571719695e0" z3="-2.322144652276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102545639559e1" y3="6.349653462774e0" z3="2.084489978914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226013209943e1" y3="7.063535775291e0" z3="2.334879044438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468548371920e1" y3="4.347333783532e0" z3="2.486852199343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347961094602e1" y3="4.983980238900e0" z3="1.796031381666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346926596079e1" y3="6.368312409201e0" z3="8.304304412456e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476953537008e1" y3="7.054539391393e0" z3="-7.781509208724e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723550552080e1" y3="4.244966171933e0" z3="-1.963194976263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593409276821e1" y3="4.962957905439e0" z3="-4.049522455333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602099559918e1" y3="6.418932796377e0" z3="-8.151420034223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723686757682e1" y3="7.206591120255e0" z3="2.071664828726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959059888833e1" y3="4.440745622176e0" z3="2.581512414279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838313116013e1" y3="5.073760199789e0" z3="-5.269554454096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842594516038e1" y3="6.578937850171e0" z3="1.382406175141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.976660875540e1" y3="7.120286070650e0" z3="2.866638703152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.508977409913e-2" y3="8.446968596734e0" z3="3.159898763342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268615972337e0" y3="9.208853786040e0" z3="2.085829313224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243425147658e0" y3="1.065342006159e1" z3="2.041369054497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.017436367477e-2" y3="1.145228230265e1" z3="2.375105105532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499290158850e0" y3="8.465648678246e0" z3="6.025395681192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110082869530e0" y3="9.274127281441e0" z3="8.612585953949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.162522112854e0" y3="1.070894773216e1" z3="2.594437759545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.404090214759e0" y3="1.140765074372e1" z3="-5.890504432229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856104972192e0" y3="8.463720700239e0" z3="7.616523340466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680386723955e0" y3="9.285062067289e0" z3="3.451880821429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.661209443123e0" y3="1.065553602172e1" z3="-4.178754014481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947932436197e0" y3="1.140462541847e1" z3="-3.594120663485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417825441543e0" y3="8.456981395882e0" z3="3.494421489062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.243514047858e0" y3="9.293803251449e0" z3="8.571163686094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163955218299e0" y3="1.075996276563e1" z3="3.365815676512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.356696613132e0" y3="1.145401844135e1" z3="1.956768895309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.918773780703e0" y3="8.455323593428e0" z3="1.057364957822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582878338246e0" y3="9.242109735333e0" z3="8.847476187549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573321507960e0" y3="1.070807604025e1" z3="2.012075965813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796956958916e0" y3="1.138995253613e1" z3="1.593530559187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230038870019e1" y3="8.482566655117e0" z3="1.172688206909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110733773702e1" y3="9.290709789371e0" z3="3.338340814895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107748898360e1" y3="1.066026427636e1" z3="-5.033661019116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232279760255e1" y3="1.141647107207e1" z3="-7.883617442000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484902101652e1" y3="8.414346467195e0" z3="2.964115384392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.361941267358e1" y3="9.237162048041e0" z3="8.604661509560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357404346393e1" y3="1.073848511202e1" z3="2.712463890741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479626048707e1" y3="1.149556446844e1" z3="2.508311572928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716897049645e1" y3="8.648146406433e0" z3="3.064690784075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598644823600e1" y3="9.270452619107e0" z3="1.707527333562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596718944915e1" y3="1.071546485375e1" z3="1.537386427910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718989978454e1" y3="1.138966637597e1" z3="-1.900290926894e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967608988363e1" y3="8.520808368597e0" z3="1.726241226815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842251400626e1" y3="9.237207485798e0" z3="1.776827345338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843422181773e1" y3="1.063349551881e1" z3="-2.954209142600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966744163474e1" y3="1.135861260531e1" z3="-3.227270371752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.725025959637e-3" y3="1.280389255104e1" z3="-3.587715225460e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263634548211e0" y3="1.352547667773e1" z3="-1.313519801762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285125674965e0" y3="1.492031727535e1" z3="2.385563014321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.245926824607e-2" y3="1.563354737319e1" z3="5.797164260363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473723785545e0" y3="1.278452359744e1" z3="2.246782423571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240266136940e0" y3="1.350065147690e1" z3="2.485646141472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243432655645e0" y3="1.492182132592e1" z3="1.477122396945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479601918450e0" y3="1.563677830765e1" z3="3.076394114438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.884312422375e0" y3="1.286184183399e1" z3="-2.196102076422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683193161948e0" y3="1.351858805330e1" z3="2.952098478283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696668824480e0" y3="1.492419997726e1" z3="3.559382482772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886137195012e0" y3="1.561782042169e1" z3="2.479695634275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395959099924e0" y3="1.281928807562e1" z3="-4.679612957413e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135882114784e0" y3="1.353164761107e1" z3="-2.018924797070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127289856877e0" y3="1.491960138953e1" z3="1.630474355977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360274702615e0" y3="1.558855864586e1" z3="3.096924584700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.798772997335e0" y3="1.278920709780e1" z3="2.747617672537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616967034869e0" y3="1.350298219304e1" z3="2.212862034752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591038954845e0" y3="1.491049499595e1" z3="3.399686992483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814139221022e0" y3="1.563117544638e1" z3="2.743183826695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223471426094e1" y3="1.284032047559e1" z3="-1.584457261011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103536226151e1" y3="1.350259838297e1" z3="2.862843480408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103321016940e1" y3="1.491259807259e1" z3="3.118832515615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224232926843e1" y3="1.558835851434e1" z3="2.808367318063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479955230175e1" y3="1.284221150628e1" z3="-5.148494202045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351180970840e1" y3="1.353364492565e1" z3="-2.261771068069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350747699969e1" y3="1.492487466395e1" z3="1.783943466956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477131979846e1" y3="1.561610615257e1" z3="2.333959681534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722485850783e1" y3="1.281121588591e1" z3="2.401754552828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602025937749e1" y3="1.353628346793e1" z3="2.057125255912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598848734227e1" y3="1.494891796253e1" z3="3.452454080982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721785964683e1" y3="1.563885745768e1" z3="2.820824382587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961132748298e1" y3="1.282561866165e1" z3="-1.878114939095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844029701486e1" y3="1.352343411322e1" z3="2.935044342626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842593773473e1" y3="1.492724758585e1" z3="3.283121968742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960554291128e1" y3="1.563025687971e1" z3="2.079754624966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.056043840521e-2" y3="1.704842922688e1" z3="2.304608604624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262532069096e0" y3="1.774201346820e1" z3="3.371181614532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245108702784e0" y3="1.906745058846e1" z3="4.802994499096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297463794380e-2" y3="1.976361049375e1" z3="-2.322760073219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422638469818e0" y3="1.700057108529e1" z3="-1.979552540809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.158136680505e0" y3="1.769090733237e1" z3="-2.644922654959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224730462994e0" y3="1.907681197677e1" z3="-3.488047316752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472133234188e0" y3="1.981714924050e1" z3="-9.401738847647e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895624147202e0" y3="1.701772178695e1" z3="3.185694691678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686327225636e0" y3="1.768222763321e1" z3="7.457236896380e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681085861178e0" y3="1.908385657404e1" z3="-4.334403168319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937890262199e0" y3="1.978097544013e1" z3="-3.436627352559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.317324431455e0" y3="1.699033019370e1" z3="2.246018375782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117325402799e0" y3="1.770697011793e1" z3="2.989482482238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130193043082e0" y3="1.903347420791e1" z3="4.335839456358e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359745454867e0" y3="1.976524954493e1" z3="-4.442997984639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823751550026e0" y3="1.700279250683e1" z3="-2.769104677491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540172643221e0" y3="1.768326346538e1" z3="-3.563500184796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590772663856e0" y3="1.908939012067e1" z3="-4.334670332564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847300063087e0" y3="1.980707186260e1" z3="-3.453936982431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233195210461e1" y3="1.700246536162e1" z3="2.227080961728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111145791859e1" y3="1.767559024933e1" z3="-3.049600521046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107129642034e1" y3="1.907587013283e1" z3="-4.952399085155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229976458570e1" y3="1.976870788427e1" z3="-3.804432048728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475822050680e1" y3="1.702042059680e1" z3="2.962943852000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354405411712e1" y3="1.771252947307e1" z3="2.973080162115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353155142194e1" y3="1.907258930457e1" z3="2.943042878434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474212077330e1" y3="1.981568724504e1" z3="-5.491530609697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721169109795e1" y3="1.699222996326e1" z3="-1.984496778295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596764544549e1" y3="1.770910603516e1" z3="1.763420409668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599936787032e1" y3="1.913446231995e1" z3="-3.566123278222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721473426097e1" y3="1.981939391130e1" z3="-3.479263679238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965491672494e1" y3="1.703233562831e1" z3="2.029416103500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844184805427e1" y3="1.768354541787e1" z3="4.272593405618e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839756868210e1" y3="1.907045745830e1" z3="-7.691853849189e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965695534426e1" y3="1.976760407995e1" z3="-3.575750388487e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.083417825450e-1" y3="1.631421151498e1" z3="-1.844920475722e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.400310353862e0" y3="1.689497580252e1" z3="-1.910958014923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.308682029074e1" y3="1.681690619729e1" z3="-1.926981565430e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.206532959247e0" y3="1.436138292966e1" z3="-1.786804878303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013101436007e1" y3="1.431568124264e1" z3="-1.865656818460e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705366723712e1" y3="1.414469147799e1" z3="-1.830820064545e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.845277203842e-1" y3="9.865323209009e0" z3="-1.281652191319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.088075742654e0" y3="9.562652922591e0" z3="-1.315214970062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406249915117e1" y3="9.887934144759e0" z3="-1.232064004741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.695178318878e0" y3="8.036933734195e0" z3="-1.353888789512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.080451783241e1" y3="8.118190014968e0" z3="-1.327990681064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.795543543275e1" y3="7.165169719745e0" z3="-1.286836342321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.782275514393e0" y3="2.634919196177e0" z3="-1.009764412836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.653861900684e0" y3="2.720274686022e0" z3="-1.153351904164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364363609902e1" y3="3.123769238474e0" z3="-1.406036264174e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.052402105622e0" y3="1.330113889559e0" z3="-1.412955316413e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.506925678023e0" y3="1.287548543133e0" z3="-1.430489457620e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.670876912182e1" y3="6.670019223182e-1" z3="-1.216464224551e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.0855,-.0388;-1.141,.6426,-.0558;-.9858,2.0962,.0296;.1935,2.8358,.2637;2.4954,-.0949,.3112;1.3305,.5899,.2997;1.3498,2.0919,.259;2.5847,2.8524,.2706;4.9402,-.0478,-.0242;3.7201,.6564,.2401;3.7538,2.1526,.1503;4.9474,2.9329,.0456;7.3997,-.0653,-.0372;6.1945,.6556,-.0637;6.2741,2.1195,.1389;7.5258,2.8304,.3161;9.8621,-.0982,.3102;8.6726,.6253,.2821;8.6433,2.1242,.2501;9.8919,2.8409,.2085;12.2842,-.0851,-.0151;11.0894,.628,.2645;11.1194,2.1328,.1709;12.2364,2.802,.2723;14.7535,-.0306,-.0567;13.5271,.6605,-.0448;13.48,2.0942,.3154;14.682,2.9058,.2242;17.2844,-.0127,.1228;15.9662,.7832,.1683;15.8641,2.2574,.2927;17.1982,2.8192,.1778;19.7605,-.028,-.0166;18.5414,.7394,.2592;18.4595,2.1593,.1616;19.5527,3.03,.0569;-.0285,4.2381,.1075;-1.2441,4.9619,.0925;-1.1972,6.3853,-.0019;.0073,7.0862,-.0446;2.4321,4.2513,-.0114;1.1972,4.9419,-.0182;1.2544,6.3782,-.0086;2.4434,7.0532,.3048;4.8854,4.4115,.2589;3.6428,5.0396,-.0316;3.6579,6.3977,.2227;4.9033,7.0228,.3229;7.3376,4.239,.1501;6.1236,4.9695,.1137;6.1225,6.3732,.0058;7.3788,7.1023,-.0451;9.8134,4.2371,-.014;8.5581,4.9316,-.0232;8.6271,6.3583,-.0418;9.8372,7.0036,.3432;12.2759,4.2783,.2214;11.0724,4.9636,-.0232;11.0255,6.3497,.2084;12.2601,7.0635,.2335;14.6855,4.3473,.2487;13.4796,4.984,.1796;13.4693,6.3683,.0083;14.7695,7.0545,-.0078;17.2355,4.245,-.0196;15.9341,4.963,-.0405;16.021,6.4189,-.0815;17.2369,7.2066,.2072;19.5906,4.4407,.2582;18.3831,5.0738,-.0527;18.4259,6.5789,.1382;19.7666,7.1203,.2867;-.0951,8.447,.316;-1.2686,9.2089,.2086;-1.2434,10.6534,.2041;-.0702,11.4523,.2375;2.4993,8.4656,.0603;1.1101,9.2741,.0861;1.1625,10.7089,.2594;2.4041,11.4077,-.0589;4.8561,8.4637,.0762;3.6804,9.2851,.3452;3.6612,10.6555,-.0418;4.9479,11.4046,-.0359;7.4178,8.457,.3494;6.2435,9.2938,.0857;6.164,10.76,.3366;7.3567,11.454,.1957;9.9188,8.4553,.1057;8.5829,9.2421,.0885;8.5733,10.7081,.2012;9.797,11.39,.0159;12.3004,8.4826,.1173;11.1073,9.2907,.3338;11.0775,10.6603,-.0503;12.3228,11.4165,-.0788;14.849,8.4143,.2964;13.6194,9.2372,.086;13.574,10.7385,.2712;14.7963,11.4956,.2508;17.169,8.6481,.3065;15.9864,9.2705,.1708;15.9672,10.7155,.1537;17.1899,11.3897,-.0019;19.6761,8.5208,.1726;18.4225,9.2372,.1777;18.4342,10.6335,-.0295;19.6674,11.3586,-.0323;-.0017,12.8039,-.0036;-1.2636,13.5255,-.0131;-1.2851,14.9203,.2386;-.0425,15.6335,.058;2.4737,12.7845,.2247;1.2403,13.5007,.2486;1.2434,14.9218,.1477;2.4796,15.6368,.3076;4.8843,12.8618,-.022;3.6832,13.5186,.2952;3.6967,14.9242,.3559;4.8861,15.6178,.248;7.396,12.8193,-.0047;6.1359,13.5316,-.0202;6.1273,14.9196,.163;7.3603,15.5886,.3097;9.7988,12.7892,.2748;8.617,13.503,.2213;8.591,14.9105,.34;9.8141,15.6312,.2743;12.2347,12.8403,-.0158;11.0354,13.5026,.2863;11.0332,14.9126,.3119;12.2423,15.5884,.2808;14.7996,12.8422,-.0515;13.5118,13.5336,-.0226;13.5075,14.9249,.1784;14.7713,15.6161,.2334;17.2249,12.8112,.2402;16.0203,13.5363,.2057;15.9885,14.9489,.3452;17.2179,15.6389,.2821;19.6113,12.8256,-.0188;18.4403,13.5234,.2935;18.4259,14.9272,.3283;19.6055,15.6303,.208;-.0806,17.0484,.2305;-1.2625,17.742,.3371;-1.2451,19.0675,.048;.013,19.7636,-.0232;2.4226,17.0006,-.0198;1.1581,17.6909,-.0264;1.2247,19.0768,-.0349;2.4721,19.8171,-.0094;4.8956,17.0177,.3186;3.6863,17.6822,.0075;3.6811,19.0839,-.0433;4.9379,19.781,-.0344;7.3173,16.9903,.2246;6.1173,17.707,.2989;6.1302,19.0335,.0043;7.3597,19.7652,-.0444;9.8238,17.0028,-.0277;8.5402,17.6833,-.0356;8.5908,19.0894,-.0433;9.8473,19.8071,-.0035;12.332,17.0025,.2227;11.1115,17.6756,-.0305;11.0713,19.0759,-.0495;12.2998,19.7687,-.038;14.7582,17.0204,.2963;13.5441,17.7125,.2973;13.5316,19.0726,.0029;14.7421,19.8157,-.0549;17.2117,16.9922,-.0198;15.9676,17.7091,.0176;15.9994,19.1345,-.0357;17.2147,19.8194,-.0348;19.6549,17.0323,.2029;18.4418,17.6835,.0043;18.3976,19.0705,-.0077;19.657,19.7676,-.0358;-.4083,16.3142,-1.8449;6.4003,16.895,-1.911;13.0868,16.8169,-1.927;2.2065,14.3614,-1.7868;10.131,14.3157,-1.8657;17.0537,14.1447,-1.8308;.5845,9.8653,-1.2817;7.0881,9.5627,-1.3152;14.0625,9.8879,-1.2321;3.6952,8.0369,-1.3539;10.8045,8.1182,-1.328;17.9554,7.1652,-1.2868;-1.7823,2.6349,-1.0098;5.6539,2.7203,-1.1534;13.6436,3.1238,-1.406;2.0524,1.3301,-1.413;9.5069,1.2875,-1.4305;16.7088,.667,-1.2165;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="27">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.180369194875e-2" y3="-8.550596011141e-2" z3="-3.879728890564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141007308798e0" y3="6.426339788897e-1" z3="-5.584751573271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.858107698047e-1" y3="2.096249166291e0" z3="2.955051540277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.935097714615e-1" y3="2.835781963197e0" z3="2.636842836369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495403056014e0" y3="-9.494173079709e-2" z3="3.111946587557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.330456242017e0" y3="5.898582603481e-1" z3="2.997411732455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349843332931e0" y3="2.091932262014e0" z3="2.590046662884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584713265637e0" y3="2.852437098035e0" z3="2.706245458139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940191505408e0" y3="-4.780263059662e-2" z3="-2.417509399316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720063810979e0" y3="6.564272065641e-1" z3="2.401464986430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.753815612781e0" y3="2.152559922904e0" z3="1.502805098567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947447626433e0" y3="2.932877045736e0" z3="4.558220403272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399711213312e0" y3="-6.528105080568e-2" z3="-3.718955820119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194504513657e0" y3="6.555909981318e-1" z3="-6.373357479880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.274128281461e0" y3="2.119501067329e0" z3="1.389043932843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.525789708048e0" y3="2.830399260780e0" z3="3.161247222591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862057285647e0" y3="-9.819047114336e-2" z3="3.101805933796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.672612943664e0" y3="6.253018450712e-1" z3="2.820981641677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643294156905e0" y3="2.124207715455e0" z3="2.500513085700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.891905044396e0" y3="2.840935115281e0" z3="2.084746289686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228421220141e1" y3="-8.513744105592e-2" z3="-1.507676405422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108941297354e1" y3="6.280214007368e-1" z3="2.645365511661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111940732454e1" y3="2.132827071286e0" z3="1.709360905941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223636790706e1" y3="2.802047890863e0" z3="2.723374607705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475347659533e1" y3="-3.060662170473e-2" z3="-5.671823991368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352710856120e1" y3="6.604561980622e-1" z3="-4.481153649949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348003608002e1" y3="2.094206020404e0" z3="3.154369372212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468199636948e1" y3="2.905814638080e0" z3="2.242455330758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.728437743686e1" y3="-1.269900010092e-2" z3="1.227591215977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596619730428e1" y3="7.832027349586e-1" z3="1.683498967407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.586405219635e1" y3="2.257405796272e0" z3="2.926727489936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719821549903e1" y3="2.819203981477e0" z3="1.777991729243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.976046437209e1" y3="-2.795872905793e-2" z3="-1.658610539734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854135175514e1" y3="7.394468023360e-1" z3="2.592462175001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845954744328e1" y3="2.159261993310e0" z3="1.615735688554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955272361631e1" y3="3.029998916707e0" z3="5.692087297008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.845287831921e-2" y3="4.238066774064e0" z3="1.074637752842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244095934034e0" y3="4.961911308241e0" z3="9.245346542215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197189341829e0" y3="6.385270998329e0" z3="-1.893910313056e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.321648853441e-3" y3="7.086155561122e0" z3="-4.461457749878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.432067881877e0" y3="4.251349879800e0" z3="-1.138974162728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197240325727e0" y3="4.941878939353e0" z3="-1.818755275329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254403993171e0" y3="6.378156583377e0" z3="-8.620037213922e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443395900464e0" y3="7.053156712542e0" z3="3.048008794167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.885418636002e0" y3="4.411521536682e0" z3="2.588957665989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.642818209240e0" y3="5.039623402683e0" z3="-3.156099333646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.657917687383e0" y3="6.397724063122e0" z3="2.226695966584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903341669906e0" y3="7.022758336901e0" z3="3.229107436981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.337584422542e0" y3="4.239005267854e0" z3="1.500873153161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123563833435e0" y3="4.969515225170e0" z3="1.137048304450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122548625489e0" y3="6.373226772665e0" z3="5.842542883523e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378803983407e0" y3="7.102291125243e0" z3="-4.514000803396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813424281915e0" y3="4.237091838131e0" z3="-1.403338780347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.558077880514e0" y3="4.931623387958e0" z3="-2.319282591011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627134363920e0" y3="6.358321545569e0" z3="-4.184562582022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837208688217e0" y3="7.003612786091e0" z3="3.432233528489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227590068427e1" y3="4.278275921127e0" z3="2.213598216810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107237910113e1" y3="4.963571719695e0" z3="-2.322144652276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102545639559e1" y3="6.349653462774e0" z3="2.084489978914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226013209943e1" y3="7.063535775291e0" z3="2.334879044438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468548371920e1" y3="4.347333783532e0" z3="2.486852199343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347961094602e1" y3="4.983980238900e0" z3="1.796031381666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346926596079e1" y3="6.368312409201e0" z3="8.304304412456e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476953537008e1" y3="7.054539391393e0" z3="-7.781509208724e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723550552080e1" y3="4.244966171933e0" z3="-1.963194976263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593409276821e1" y3="4.962957905439e0" z3="-4.049522455333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602099559918e1" y3="6.418932796377e0" z3="-8.151420034223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723686757682e1" y3="7.206591120255e0" z3="2.071664828726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959059888833e1" y3="4.440745622176e0" z3="2.581512414279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838313116013e1" y3="5.073760199789e0" z3="-5.269554454096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842594516038e1" y3="6.578937850171e0" z3="1.382406175141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.976660875540e1" y3="7.120286070650e0" z3="2.866638703152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.508977409913e-2" y3="8.446968596734e0" z3="3.159898763342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268615972337e0" y3="9.208853786040e0" z3="2.085829313224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243425147658e0" y3="1.065342006159e1" z3="2.041369054497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.017436367477e-2" y3="1.145228230265e1" z3="2.375105105532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499290158850e0" y3="8.465648678246e0" z3="6.025395681192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110082869530e0" y3="9.274127281441e0" z3="8.612585953949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.162522112854e0" y3="1.070894773216e1" z3="2.594437759545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.404090214759e0" y3="1.140765074372e1" z3="-5.890504432229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856104972192e0" y3="8.463720700239e0" z3="7.616523340466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680386723955e0" y3="9.285062067289e0" z3="3.451880821429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.661209443123e0" y3="1.065553602172e1" z3="-4.178754014481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947932436197e0" y3="1.140462541847e1" z3="-3.594120663485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417825441543e0" y3="8.456981395882e0" z3="3.494421489062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.243514047858e0" y3="9.293803251449e0" z3="8.571163686094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163955218299e0" y3="1.075996276563e1" z3="3.365815676512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.356696613132e0" y3="1.145401844135e1" z3="1.956768895309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.918773780703e0" y3="8.455323593428e0" z3="1.057364957822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582878338246e0" y3="9.242109735333e0" z3="8.847476187549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573321507960e0" y3="1.070807604025e1" z3="2.012075965813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796956958916e0" y3="1.138995253613e1" z3="1.593530559187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230038870019e1" y3="8.482566655117e0" z3="1.172688206909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110733773702e1" y3="9.290709789371e0" z3="3.338340814895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107748898360e1" y3="1.066026427636e1" z3="-5.033661019116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232279760255e1" y3="1.141647107207e1" z3="-7.883617442000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484902101652e1" y3="8.414346467195e0" z3="2.964115384392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.361941267358e1" y3="9.237162048041e0" z3="8.604661509560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357404346393e1" y3="1.073848511202e1" z3="2.712463890741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479626048707e1" y3="1.149556446844e1" z3="2.508311572928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716897049645e1" y3="8.648146406433e0" z3="3.064690784075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598644823600e1" y3="9.270452619107e0" z3="1.707527333562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596718944915e1" y3="1.071546485375e1" z3="1.537386427910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718989978454e1" y3="1.138966637597e1" z3="-1.900290926894e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967608988363e1" y3="8.520808368597e0" z3="1.726241226815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842251400626e1" y3="9.237207485798e0" z3="1.776827345338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843422181773e1" y3="1.063349551881e1" z3="-2.954209142600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966744163474e1" y3="1.135861260531e1" z3="-3.227270371752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.725025959637e-3" y3="1.280389255104e1" z3="-3.587715225460e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263634548211e0" y3="1.352547667773e1" z3="-1.313519801762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.285125674965e0" y3="1.492031727535e1" z3="2.385563014321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.245926824607e-2" y3="1.563354737319e1" z3="5.797164260363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473723785545e0" y3="1.278452359744e1" z3="2.246782423571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240266136940e0" y3="1.350065147690e1" z3="2.485646141472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243432655645e0" y3="1.492182132592e1" z3="1.477122396945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479601918450e0" y3="1.563677830765e1" z3="3.076394114438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.884312422375e0" y3="1.286184183399e1" z3="-2.196102076422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683193161948e0" y3="1.351858805330e1" z3="2.952098478283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696668824480e0" y3="1.492419997726e1" z3="3.559382482772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886137195012e0" y3="1.561782042169e1" z3="2.479695634275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395959099924e0" y3="1.281928807562e1" z3="-4.679612957413e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135882114784e0" y3="1.353164761107e1" z3="-2.018924797070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127289856877e0" y3="1.491960138953e1" z3="1.630474355977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360274702615e0" y3="1.558855864586e1" z3="3.096924584700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.798772997335e0" y3="1.278920709780e1" z3="2.747617672537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616967034869e0" y3="1.350298219304e1" z3="2.212862034752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591038954845e0" y3="1.491049499595e1" z3="3.399686992483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814139221022e0" y3="1.563117544638e1" z3="2.743183826695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223471426094e1" y3="1.284032047559e1" z3="-1.584457261011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103536226151e1" y3="1.350259838297e1" z3="2.862843480408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103321016940e1" y3="1.491259807259e1" z3="3.118832515615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224232926843e1" y3="1.558835851434e1" z3="2.808367318063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479955230175e1" y3="1.284221150628e1" z3="-5.148494202045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351180970840e1" y3="1.353364492565e1" z3="-2.261771068069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350747699969e1" y3="1.492487466395e1" z3="1.783943466956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477131979846e1" y3="1.561610615257e1" z3="2.333959681534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722485850783e1" y3="1.281121588591e1" z3="2.401754552828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602025937749e1" y3="1.353628346793e1" z3="2.057125255912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598848734227e1" y3="1.494891796253e1" z3="3.452454080982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721785964683e1" y3="1.563885745768e1" z3="2.820824382587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961132748298e1" y3="1.282561866165e1" z3="-1.878114939095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844029701486e1" y3="1.352343411322e1" z3="2.935044342626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842593773473e1" y3="1.492724758585e1" z3="3.283121968742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960554291128e1" y3="1.563025687971e1" z3="2.079754624966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.056043840521e-2" y3="1.704842922688e1" z3="2.304608604624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262532069096e0" y3="1.774201346820e1" z3="3.371181614532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245108702784e0" y3="1.906745058846e1" z3="4.802994499096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297463794380e-2" y3="1.976361049375e1" z3="-2.322760073219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422638469818e0" y3="1.700057108529e1" z3="-1.979552540809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.158136680505e0" y3="1.769090733237e1" z3="-2.644922654959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224730462994e0" y3="1.907681197677e1" z3="-3.488047316752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472133234188e0" y3="1.981714924050e1" z3="-9.401738847647e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895624147202e0" y3="1.701772178695e1" z3="3.185694691678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686327225636e0" y3="1.768222763321e1" z3="7.457236896380e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681085861178e0" y3="1.908385657404e1" z3="-4.334403168319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937890262199e0" y3="1.978097544013e1" z3="-3.436627352559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.317324431455e0" y3="1.699033019370e1" z3="2.246018375782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117325402799e0" y3="1.770697011793e1" z3="2.989482482238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130193043082e0" y3="1.903347420791e1" z3="4.335839456358e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359745454867e0" y3="1.976524954493e1" z3="-4.442997984639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823751550026e0" y3="1.700279250683e1" z3="-2.769104677491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.540172643221e0" y3="1.768326346538e1" z3="-3.563500184796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590772663856e0" y3="1.908939012067e1" z3="-4.334670332564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847300063087e0" y3="1.980707186260e1" z3="-3.453936982431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233195210461e1" y3="1.700246536162e1" z3="2.227080961728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111145791859e1" y3="1.767559024933e1" z3="-3.049600521046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107129642034e1" y3="1.907587013283e1" z3="-4.952399085155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229976458570e1" y3="1.976870788427e1" z3="-3.804432048728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475822050680e1" y3="1.702042059680e1" z3="2.962943852000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354405411712e1" y3="1.771252947307e1" z3="2.973080162115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353155142194e1" y3="1.907258930457e1" z3="2.943042878434e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474212077330e1" y3="1.981568724504e1" z3="-5.491530609697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721169109795e1" y3="1.699222996326e1" z3="-1.984496778295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596764544549e1" y3="1.770910603516e1" z3="1.763420409668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599936787032e1" y3="1.913446231995e1" z3="-3.566123278222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721473426097e1" y3="1.981939391130e1" z3="-3.479263679238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965491672494e1" y3="1.703233562831e1" z3="2.029416103500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844184805427e1" y3="1.768354541787e1" z3="4.272593405618e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839756868210e1" y3="1.907045745830e1" z3="-7.691853849189e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965695534426e1" y3="1.976760407995e1" z3="-3.575750388487e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-4.083417825450e-1" y3="1.631421151498e1" z3="-1.844920475722e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.400310353862e0" y3="1.689497580252e1" z3="-1.910958014923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.308682029074e1" y3="1.681690619729e1" z3="-1.926981565430e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.206532959247e0" y3="1.436138292966e1" z3="-1.786804878303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013101436007e1" y3="1.431568124264e1" z3="-1.865656818460e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.705366723712e1" y3="1.414469147799e1" z3="-1.830820064545e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.845277203842e-1" y3="9.865323209009e0" z3="-1.281652191319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.088075742654e0" y3="9.562652922591e0" z3="-1.315214970062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406249915117e1" y3="9.887934144759e0" z3="-1.232064004741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.695178318878e0" y3="8.036933734195e0" z3="-1.353888789512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.080451783241e1" y3="8.118190014968e0" z3="-1.327990681064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.795543543275e1" y3="7.165169719745e0" z3="-1.286836342321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.782275514393e0" y3="2.634919196177e0" z3="-1.009764412836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.653861900684e0" y3="2.720274686022e0" z3="-1.153351904164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364363609902e1" y3="3.123769238474e0" z3="-1.406036264174e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.052402105622e0" y3="1.330113889559e0" z3="-1.412955316413e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.506925678023e0" y3="1.287548543133e0" z3="-1.430489457620e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.670876912182e1" y3="6.670019223182e-1" z3="-1.216464224551e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0818,-.0855,-.0388;-1.141,.6426,-.0558;-.9858,2.0962,.0296;.1935,2.8358,.2637;2.4954,-.0949,.3112;1.3305,.5899,.2997;1.3498,2.0919,.259;2.5847,2.8524,.2706;4.9402,-.0478,-.0242;3.7201,.6564,.2401;3.7538,2.1526,.1503;4.9474,2.9329,.0456;7.3997,-.0653,-.0372;6.1945,.6556,-.0637;6.2741,2.1195,.1389;7.5258,2.8304,.3161;9.8621,-.0982,.3102;8.6726,.6253,.2821;8.6433,2.1242,.2501;9.8919,2.8409,.2085;12.2842,-.0851,-.0151;11.0894,.628,.2645;11.1194,2.1328,.1709;12.2364,2.802,.2723;14.7535,-.0306,-.0567;13.5271,.6605,-.0448;13.48,2.0942,.3154;14.682,2.9058,.2242;17.2844,-.0127,.1228;15.9662,.7832,.1683;15.8641,2.2574,.2927;17.1982,2.8192,.1778;19.7605,-.028,-.0166;18.5414,.7394,.2592;18.4595,2.1593,.1616;19.5527,3.03,.0569;-.0285,4.2381,.1075;-1.2441,4.9619,.0925;-1.1972,6.3853,-.0019;.0073,7.0862,-.0446;2.4321,4.2513,-.0114;1.1972,4.9419,-.0182;1.2544,6.3782,-.0086;2.4434,7.0532,.3048;4.8854,4.4115,.2589;3.6428,5.0396,-.0316;3.6579,6.3977,.2227;4.9033,7.0228,.3229;7.3376,4.239,.1501;6.1236,4.9695,.1137;6.1225,6.3732,.0058;7.3788,7.1023,-.0451;9.8134,4.2371,-.014;8.5581,4.9316,-.0232;8.6271,6.3583,-.0418;9.8372,7.0036,.3432;12.2759,4.2783,.2214;11.0724,4.9636,-.0232;11.0255,6.3497,.2084;12.2601,7.0635,.2335;14.6855,4.3473,.2487;13.4796,4.984,.1796;13.4693,6.3683,.0083;14.7695,7.0545,-.0078;17.2355,4.245,-.0196;15.9341,4.963,-.0405;16.021,6.4189,-.0815;17.2369,7.2066,.2072;19.5906,4.4407,.2582;18.3831,5.0738,-.0527;18.4259,6.5789,.1382;19.7666,7.1203,.2867;-.0951,8.447,.316;-1.2686,9.2089,.2086;-1.2434,10.6534,.2041;-.0702,11.4523,.2375;2.4993,8.4656,.0603;1.1101,9.2741,.0861;1.1625,10.7089,.2594;2.4041,11.4077,-.0589;4.8561,8.4637,.0762;3.6804,9.2851,.3452;3.6612,10.6555,-.0418;4.9479,11.4046,-.0359;7.4178,8.457,.3494;6.2435,9.2938,.0857;6.164,10.76,.3366;7.3567,11.454,.1957;9.9188,8.4553,.1057;8.5829,9.2421,.0885;8.5733,10.7081,.2012;9.797,11.39,.0159;12.3004,8.4826,.1173;11.1073,9.2907,.3338;11.0775,10.6603,-.0503;12.3228,11.4165,-.0788;14.849,8.4143,.2964;13.6194,9.2372,.086;13.574,10.7385,.2712;14.7963,11.4956,.2508;17.169,8.6481,.3065;15.9864,9.2705,.1708;15.9672,10.7155,.1537;17.1899,11.3897,-.0019;19.6761,8.5208,.1726;18.4225,9.2372,.1777;18.4342,10.6335,-.0295;19.6674,11.3586,-.0323;-.0017,12.8039,-.0036;-1.2636,13.5255,-.0131;-1.2851,14.9203,.2386;-.0425,15.6335,.058;2.4737,12.7845,.2247;1.2403,13.5007,.2486;1.2434,14.9218,.1477;2.4796,15.6368,.3076;4.8843,12.8618,-.022;3.6832,13.5186,.2952;3.6967,14.9242,.3559;4.8861,15.6178,.248;7.396,12.8193,-.0047;6.1359,13.5316,-.0202;6.1273,14.9196,.163;7.3603,15.5886,.3097;9.7988,12.7892,.2748;8.617,13.503,.2213;8.591,14.9105,.34;9.8141,15.6312,.2743;12.2347,12.8403,-.0158;11.0354,13.5026,.2863;11.0332,14.9126,.3119;12.2423,15.5884,.2808;14.7996,12.8422,-.0515;13.5118,13.5336,-.0226;13.5075,14.9249,.1784;14.7713,15.6161,.2334;17.2249,12.8112,.2402;16.0203,13.5363,.2057;15.9885,14.9489,.3452;17.2179,15.6389,.2821;19.6113,12.8256,-.0188;18.4403,13.5234,.2935;18.4259,14.9272,.3283;19.6055,15.6303,.208;-.0806,17.0484,.2305;-1.2625,17.742,.3371;-1.2451,19.0675,.048;.013,19.7636,-.0232;2.4226,17.0006,-.0198;1.1581,17.6909,-.0264;1.2247,19.0768,-.0349;2.4721,19.8171,-.0094;4.8956,17.0177,.3186;3.6863,17.6822,.0075;3.6811,19.0839,-.0433;4.9379,19.781,-.0344;7.3173,16.9903,.2246;6.1173,17.707,.2989;6.1302,19.0335,.0043;7.3597,19.7652,-.0444;9.8238,17.0028,-.0277;8.5402,17.6833,-.0356;8.5908,19.0894,-.0433;9.8473,19.8071,-.0035;12.332,17.0025,.2227;11.1115,17.6756,-.0305;11.0713,19.0759,-.0495;12.2998,19.7687,-.038;14.7582,17.0204,.2963;13.5441,17.7125,.2973;13.5316,19.0726,.0029;14.7421,19.8157,-.0549;17.2117,16.9922,-.0198;15.9676,17.7091,.0176;15.9994,19.1345,-.0357;17.2147,19.8194,-.0348;19.6549,17.0323,.2029;18.4418,17.6835,.0043;18.3976,19.0705,-.0077;19.657,19.7676,-.0358;-.4083,16.3142,-1.8449;6.4003,16.895,-1.911;13.0868,16.8169,-1.927;2.2065,14.3614,-1.7868;10.131,14.3157,-1.8657;17.0537,14.1447,-1.8308;.5845,9.8653,-1.2817;7.0881,9.5627,-1.3152;14.0625,9.8879,-1.2321;3.6952,8.0369,-1.3539;10.8045,8.1182,-1.328;17.9554,7.1652,-1.2868;-1.7823,2.6349,-1.0098;5.6539,2.7203,-1.1534;13.6436,3.1238,-1.406;2.0524,1.3301,-1.413;9.5069,1.2875,-1.4305;16.7088,.667,-1.2165;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.9631282</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.0403482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9547035</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40434.7096806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35225.7985674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3033560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9270161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35776.6893324</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6754007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.6225914</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.4018320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4299696</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.0424102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35778.9183574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3146682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.3260360</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.6143545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3121851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4197980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.2893115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3036994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7755152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.6463545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1254024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.3347090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35780.9799135</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3700505</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.7203637</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.4244764</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2712470</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.6417901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.9190336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2905843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1085902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.9475305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2514475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6588693</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.3185077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2797898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.6447218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.6002070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2491315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.8456467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.7755849</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1055871</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.5217328</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.2380510</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3145987</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.9575468</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.5883632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3590000</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.7096864</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.8694447</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2661039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7228594</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.3882000</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3203105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1919111</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.8902259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3120361</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0160064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.2800395</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2522794</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.4480649</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.3689738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2344008</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8887193</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.6940267</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2982450</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2633604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8682540</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2899777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1007996</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0271902</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3000601</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3076849</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.0728675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3156306</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0125593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.1552427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023482</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.7111185</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3511439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2468631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.0264630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.3666566</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2610966</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.8356851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.4821196</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2656237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.9516232</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5997825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3156257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7742578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.7859441</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.6744868</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.8497905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3176560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7312660</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.9384275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2878744</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.8180923</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.1440821</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2389827</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.2792216</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.1148338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2649821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.1745406</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.1330280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2656631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6214354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.2374455</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3241632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0361481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.4557483</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3049651</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.3161646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.5190188</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3398849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2190058</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.5655007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.1782715</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.6466212</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2768880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3482542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.6911973</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2648579</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.4608726</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.7403679</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2738285</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.3237341</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.8889443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3213537</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6087142</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.9762856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2932086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1748839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.0163006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3390844</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.9804865</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.0735402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3105046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.0006355</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.1622020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2677887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6446135</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.1278494</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2729183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3422973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.1411369</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2833044</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.5619127</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.2892656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3470381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.3515020</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.3475198</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2940093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1616622</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.3910770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3495972</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2687703</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.4277007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2974885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.6941150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.4966970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2195791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0554031</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.5285665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2619831</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.6519981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.5133497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3040264</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.9009956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.6185410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3024859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.9814583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.5644866</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3053418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2297234</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.6269629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3468619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.5674641</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.6882114</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2994129</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.7651009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.7631017</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2116379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.5008367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.7806814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2920382</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.0742364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.8168452</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3050079</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7257088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.8363771</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2834860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3710782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.7988206</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2817331</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.5663854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.8683530</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3174356</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.3159922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.8555429</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2914074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.5661961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9336680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2263598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2302583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9266970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2596459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.5602336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9296721</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3666877</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.5340812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9794145</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2856507</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.6149239</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9179097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2802012</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1630445</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9420168</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3493587</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.8277057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9494573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2402828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.8351777</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9559653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2456654</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.7518390</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0043907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2587325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.5420210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9629840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3766402</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.0840849</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0264315</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2958086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9223778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0174251</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2638832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6587713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.9895425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3708282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7225942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0293461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2442420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.4652730</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0397280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2444217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.5129603</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0784808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2535782</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2255971</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0405834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3793947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6451491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0850802</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2995620</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.3809006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0568946</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2547582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2934430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0600996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3825807</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.5737812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0793066</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2478618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.8112880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0881314</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2574077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2679294</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1220016</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2586667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2531435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0925197</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3695276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3795882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1417507</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3090527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9226500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1180133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2523368</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.4277692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1131138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3920890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1242209</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1279728</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2466265</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.5562842</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1395559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2624722</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.3723758</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1637263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2527063</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9921285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1429035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3651769</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7570023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1893600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3048779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0724046</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1433516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2523332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.4264458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1538918</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3977575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1679205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1629322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2500353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1619226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1789056</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2696822</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2102586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2068489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2549396</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1407282</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1764113</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3637008</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3672054</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2310057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3113936</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9836674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1975589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2499849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2617521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.1963947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3979618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0467656</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2065929</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2482834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.3373544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2140471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2687255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1297011</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2367797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2508357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0098692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2176217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3586122</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.5858187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2641517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3075406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0008550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2201298</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2508454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3981249</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2245868</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4062500</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9852833</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2314130</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2495920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7908125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2464196</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2713319</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1726739</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2719510</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2519712</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0520670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2431836</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3572817</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3546260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2949100</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3132581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9871423</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2604340</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2501532</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2393444</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2564006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4058282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9209716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2671215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2491551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0721148</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2718631</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2706370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0976533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2919428</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2510349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0176338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2728992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3529315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3908842</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3169573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3127081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9897326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2833261</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2506136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3490881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2774808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4125875</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8702447</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2861949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2493399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7696080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2958635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2711699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1430144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3138070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2512962</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0209995</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2928644</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3504966</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2869368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3370627</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3168403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9832963</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3093953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2508222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2725346</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.2992737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4139660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8177602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3109698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2491716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9162084</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3146043</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2719301</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1143588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3305910</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2517990</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9947695</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3134960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3478192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2146992</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3542533</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3179570</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9651526</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3295436</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2511506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2976627</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3172578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4169938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7606227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3281677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2487550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9074580</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3321811</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2726257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.1136601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3457420</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2522053</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9743998</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3302792</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3465269</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1481288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3697666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3185805</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9667338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3460926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2510884</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2720078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3338351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4175393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7248916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3439506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2481007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9289680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3474381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2731215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0802011</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3594348</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2527104</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9495750</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3455633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3463648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1106991</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3842863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3182064</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9615270</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3604517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2507676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2514902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3488826</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4170320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6918650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3569469</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2473229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9074811</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3617005</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2731886</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0605237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3717266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2530371</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9194804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3588132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3473130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1167823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3977083</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3174456</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9544693</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3725943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2502380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2211614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3626458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4153403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6691431</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3677800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2466022</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8597459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3746087</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2730118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0483391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3829534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2532642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8874940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3703433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3491929</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1530256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4101095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3169052</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9388396</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3832297</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2496564</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1829771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3756160</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4128029</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6470376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3773484</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2460572</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8349601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3862441</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2730051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0516197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3931899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2533693</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8491588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3804280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3517321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1984041</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4215792</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3168337</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9146863</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3925297</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2490941</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1408404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3876399</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4097383</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6233795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3855698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2456614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8592885</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3965770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2732742</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0615814</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4023989</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2533003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8027592</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3894409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3545834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2443381</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4315811</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3169986</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8906544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4004322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2485230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1034939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3986714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4065534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.6007420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3927830</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2453664</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9237582</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4053790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2736469</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0729205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4102391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2529816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7511745</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3974800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3573078</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2931145</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4395123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3169775</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8715681</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4062425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2479861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.0802509</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4084102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4036788</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.5827912</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3985535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2451975</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9993093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4128107</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2738920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0806304</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4165338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2524293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7028591</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4045232</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3595475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3428190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4453238</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3165042</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.320983</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.380180817298e-1 6.328048069531e-2 1.261657512751e0 2.627688153014e0 5.188544381463e-1 1.230232317145e0 -2.880240775977e0 -9.057453550263e-1 -1.443222353526e0 -3.136378455845e0 4.724101488315e-1 -9.929653379324e-2 3.540394974382e0 -6.927228457053e-1 -1.898840813164e-1 -3.623164350971e0 3.447536048588e0 -2.448721562100e0 2.017014489845e0 -1.076352618499e0 2.285236755502e-1 -2.097220761631e0 3.802563529063e-1 -5.107713768897e-1 2.372925591082e-1 1.782748593923e-1 3.801560019599e-1 1.443126964385e0 1.342910921493e0 -7.008458929718e-1 -2.583535199575e-1 -2.743864085223e0 1.615769523407e0 1.352457578928e0 -3.594417024076e-1 8.924633199602e-2 2.466054991491e-1 -6.243632816910e-2 9.559435967498e-1 3.604643131121e-2 1.134920426404e-1 1.385132289558e0 -1.931433514631e0 3.882724896715e-1 -2.232334522688e0 -4.837941013613e0 1.547558051669e0 1.546647103228e-1 2.271346424100e0 -1.979428849922e-1 1.248760179171e-1 -2.571081450636e0 
2.233633981849e0 -3.278215259535e0 3.994333481473e0 -2.120843476447e0 1.125472309424e0 -1.098169085766e0 5.005814639938e-1 -7.501262770475e-1 3.367744317162e-1 1.353588662701e0 6.643406451792e-1 5.420397291396e-1 8.785428239131e-1 -6.996498147515e-1 -4.024698963385e0 -3.822639334499e0 1.644499529493e0 3.606553541505e0 3.205838254247e0 9.665749884300e-1 -9.914519231158e-1 5.704847617121e-1 1.042012175822e0 -4.272442444433e-1 5.530639263861e-1 1.489328371904e0 3.331679621643e-1 9.387659784334e-2 -3.498387649497e0 -1.467045617226e0 6.028273906610e-1 5.824347356717e-1 -1.366063192191e0 2.645189683951e0 -2.171666436187e0 5.438077361377e-1 -8.476080746024e-1 -3.073388864896e0 4.955278868533e0 -2.597502751727e0 6.819007015403e-1 -1.441681689675e0 1.987936081934e0 1.964625993593e-1 -3.196514768317e0 -3.745696818698e-1 6.741393323021e-1 1.185861095569e0 -5.376986352336e-1 -1.183064367330e0 -2.262240211361e0 -1.711775913298e0 1.842784482415e0 1.580162345723e0 -1.562621369974e0 -8.399619690518e-2 1.500137759678e0 
-2.613576516352e-1 -1.337509163962e-4 8.007495991867e-1 7.802622615716e-1 1.256420398105e-1 -7.195551805655e-1 -2.799746774884e-1 8.614681112110e-1 4.142889210233e-1 1.344811105312e0 1.525806728756e0 1.021441438803e0 3.778748445820e-1 7.298324404949e-1 1.040523706060e0 7.654728950043e-1 -3.212319341305e-2 -1.712174912753e-1 -3.336969421939e-1 7.225827738344e-1 -1.859039377826e0 7.057945186693e-1 -7.084448642063e-1 -1.108287709377e0 -3.079099089818e0 -1.142084446929e0 6.422775755860e-1 -1.955109888445e0 2.067713047465e0 4.966045840005e-1 -1.364209497590e0 5.722208830719e-1 1.957817605930e0 1.681859271033e0 -7.931118158319e-1 2.469079049821e0 -3.061255717706e-1 -2.065780772539e-1 5.675210470729e-1 6.894511235692e-1 3.136023301646e-1 4.273156513318e-1 1.499228796395e0 1.249597259087e0 2.938859249250e-1 -5.140556305305e-1 1.748819276004e0 6.890460976917e-1 -5.160680589758e-1 6.625612115616e-1 1.068089377878e0 3.476400662997e-1 -2.111871484957e-2 -8.643099316171e-1 4.638615477061e-1 1.438787145253e0 
-2.504641820693e0 8.528976321920e-1 -9.068548145786e-1 -1.483654148706e0 -1.816541335968e0 -5.796428261466e-1 -1.046006232965e0 -9.393834226264e-1 1.515042130107e0 2.076305981844e0 -1.174300962717e0 3.319402277340e-1 1.505407048875e0 6.756676652541e-1 -4.641763373085e-1 2.520247197630e0 -1.364141490469e0 -1.033732883539e0 -7.902121251375e-1 1.571761811644e0 3.211785112120e-1 7.982072321414e-1 9.974651162032e-1 1.223299073635e0 -2.304463169160e-1 6.635944787296e-1 7.769665691903e-1 -2.295067153777e0 1.144582087112e0 1.711699484921e-1 2.044758679624e0 1.375104572104e0 6.125683290386e-1 -1.156437325061e0 -2.350259735279e0 1.444934316864e0 -5.269319731646e0 1.879077721487e0 -2.692613017009e0 -2.614884497116e-1 -1.632906667540e0 -1.018099280130e0 1.580346660266e-1 6.141878515340e-1 2.574043320822e0 4.419304494945e0 -5.690861105866e0 -3.310368515213e0 -1.815029524004e0 6.756883441929e-1 -5.361987741447e-1 1.885882106297e0 2.986561754583e-1 -9.231400493492e-1 1.458782465248e0 1.600444718297e0 9.969569215292e-1 
-1.028441267424e0 9.315107799348e-1 -4.733301863198e-1 4.350711260079e-1 -1.700555313424e0 4.426940893977e-1 -7.673344513557e-1 2.193390477007e0 -2.364169495518e-1 1.009416630552e0 -1.943821394402e0 -3.044620867920e0 9.632930959822e-1 7.797697953689e-1 -2.410022833760e0 1.268240431280e0 -1.270717338811e0 2.021892967043e0 9.183688655250e-1 1.314326443242e0 -7.993901954553e-1 -3.995885709497e-1 3.567483789464e-1 -1.217232651462e0 6.561038622612e-1 3.269821451947e-1 1.519320002690e0 -1.181841025661e0 -3.728430524076e-1 1.451275979102e0 2.649780156458e-2 -2.907066186941e-2 -1.494882754987e0 -1.118012412040e0 -4.965209430242e-1 -2.777331731001e0 -2.669514964874e0 -4.807932165459e-1 -1.230887537370e0 1.296822435877e0 -8.450447644392e-1 5.985196531783e-1 -6.375145559336e-1 8.602114715447e-1 -2.315806997958e0 1.441733333109e0 3.657433272679e-1 5.098397131397e-1 1.541255128994e0 -1.372096670997e0 -5.074390243541e-1 8.548001644715e-1 -8.150625460085e-1 1.232958792123e0 -7.113252786742e-2 1.396079821406e0 
1.188890174071e0 9.765542051323e-1 -6.052337479395e-1 -1.757280983604e0 2.777877986082e-1 8.729851321375e-1 1.660812201700e0 -1.690605073301e0 -7.290448756555e-1 1.474039426924e0 -1.724646993646e0 2.466961358843e0 -8.209945110305e-1 -1.478246281804e-1 -2.354676617550e-1 -1.716778350367e0 -7.208146461665e-1 -4.479914813105e-1 -2.920333200396e0 -4.895909798423e-3 -1.559497718329e0 -4.447955361595e-2 2.168852988735e0 -1.762868716929e0 2.939654359115e-1 -1.411411436781e0 7.227805772077e-1 1.490695543552e0 6.507510827674e-1 -1.984213747423e-1 2.441852456092e-1 1.192797597860e0 -1.821475851059e-1 9.578440220559e-1 -1.680055414913e0 -4.432556488034e-1 9.823322301165e-1 7.681763345546e-1 1.412103290235e0 -2.294282837604e-1 -3.905264022061e-1 9.538598785587e-1 3.789457591220e-1 -8.766311027837e-1 5.029482833830e-1 4.004704269835e-1 -8.456325615547e-1 1.577068309056e0 1.333940904244e0 3.430127862927e-1 3.348693638570e-2 6.581939206760e-1 1.019323124707e0 -6.841045513557e-1 -1.598958520165e0 -3.803140807424e-1 
-4.956859069525e-1 -7.925992879594e-1 -1.008709757159e0 -2.584698830934e-1 -5.200082656601e-1 -8.891682206988e-1 1.804384640366e-1 -1.541759836925e0 -1.372327550317e-1 -3.534043737303e-1 -3.645290201029e-1 -1.478506271283e0 -1.506148291986e-1 -1.237306752064e0 1.272259416977e0 -1.930718264437e0 4.399077728307e-1 6.327134243558e-1 -4.589800442455e-1 -1.198749736545e0 -7.768205418431e-1 -2.567340922336e-1 -2.834577323056e-2 1.870482390158e0 -2.471302007609e-1 6.883011960864e-1 -1.226064083730e0 1.407501030503e0 1.012625322227e0 3.248681261657e-1 -1.996780815509e-1 2.835913959073e-1 -1.329872021465e-1 -1.594139228859e-1 3.458710999568e-1 -1.240658652729e-1 3.441284567792e-2 -2.617305068661e-1 1.886224436991e0 -6.630560677196e-1 -1.116278188084e0 -1.555155467157e0 6.250231781990e-1 -9.983703183428e-2 -7.912542118962e-3 2.748617863671e-1 -3.921879417805e-1 -3.303759093494e-1 -4.173859194471e-1 -5.126668585979e-1 2.745977772597e0 -1.227979205404e0 3.189794704526e-1 -7.798032192350e-1 -3.538831329559e-1 
-1.081019538444e0 -2.936873709806e-1 -7.481720692289e-2 5.678540256635e-2 2.291796574773e0 5.758721779728e-1 -3.747689461917e-2 -1.545968147380e0 1.036072888728e0 1.666466165536e0 -2.059087647561e-2 1.744952817639e-2 2.680002271587e-1 9.640979348210e-2 -9.236100163198e-1 -3.838229472421e-2 -1.340745008994e0 1.642913350216e-2 8.286714626301e-1 -2.368302414365e-1 -1.095733638725e0 -7.488800854378e-1 -8.918770607191e-1 -2.636206045427e-2 -6.057852531098e-1 5.957461958823e-2 -7.419611135358e-1 -7.151832258362e-1 -7.336927986091e-1 -6.686198052154e-1 -1.044321092632e-1 1.837253897970e0 -1.534358342712e0 6.159876374097e-1 -1.672503913650e-1 -8.421264316204e-1 -7.054043646965e-1 -4.894965446193e-1 -7.229471362997e-2 -1.363610780589e-1 2.015326433799e0 -2.433678791383e-1 9.271427968572e-1 2.464166083871e0 -1.014792609336e0 -1.177822660385e0 -4.068126745980e-1 -1.727138853042e0 -6.085068084366e-1 6.109399276897e-1 3.324929301778e0 -7.425960510309e-2 -6.436581857181e-1 1.370037712057e0 1.068225807131e-2 
6.532543861248e-1 3.860214118732e-3 1.097896939258e0 1.780358445424e0 -2.311773494468e-1 4.730277868100e-1 7.776042902021e-1 9.119004892116e-1 -1.031237211992e-2 -2.944463863154e-1 -1.696568178668e0 6.031458127777e-1 -8.355481009147e-1 -1.824223020820e-2 -8.989249220677e-1 -1.006491960242e0 1.817301522473e-1 6.060761458791e-1 1.096132460251e0 1.248147138628e0 -7.114500502107e-2 -1.190646074236e0 5.184323623385e-1 -7.351970394415e-2 1.927382200584e0 2.212492823474e-1 -4.722893196455e-1 -4.280560024687e-1 -1.783164340261e0 -4.680634294260e-1 8.203634670557e-1 3.816206047120e0 6.449939766281e-2 1.179745483206e-1 1.029529190157e0 -4.003281400847e-2 -4.162929653746e-2 1.491198369440e-1 8.989473485350e-1 1.890620833997e0 -1.430205068693e-1 5.572772477973e-1 3.170421736088e-1 1.573738727943e-1 -9.562730500154e-2 -5.359540690442e-1 -1.201922127941e0 7.532172482010e-1 -1.717933582687e0 -5.810788386654e-1 -6.502349889560e-1 -2.391088838224e0 9.072810312219e-2 2.798568687565e-1 8.794876659408e-2 7.266557702453e-1 
-1.025924499711e-1 -1.872437571691e-1 5.998908826903e-1 -1.572381454871e-1 1.124677660647e0 1.337899316043e-1 -7.725458941911e-1 -5.838176685781e-2 -3.266985822332e-1 -8.623879222340e-1 1.448711860365e-1 1.877369304544e0 2.719627452703e-1 6.704919284620e-1 5.615411242171e-1 -9.781689403338e-3 -8.190771007146e-1 1.017438018066e0 8.358745798123e-1 1.024787500329e0 1.466962810850e-1 4.055310518564e-1 -1.127055406560e0 -4.211738453127e-1 -6.065979180353e-2 2.807781094446e-1 -2.468637644235e-1 7.734962036129e-1 -1.036191487337e0 -4.925510549875e-1 1.677404942321e-1 -8.799679266754e-1 5.856645058859e-2 -3.018877245070e-2 1.480966472167e0 2.414394310531e0 -2.460222141680e-1 6.390631612062e-2 2.240281237413e0 2.934639587298e-1 7.403506539759e-1 -6.949475896809e-1 1.930873619272e0 1.584798397191e-1 1.959990430691e-2 -5.944409503281e-2 -1.739309568657e-1 1.050354882167e-1 3.585539523289e-1 -8.836854399821e-1 2.102719522271e-1 1.402167032408e0 7.988629949369e-2 -1.462547854181e-2 5.702417777997e-1 -1.378835518668e-1 
-1.400889483255e-1 1.957108414187e-1 3.125687778793e0 -5.248728526183e-1 1.404978370491e0 -1.902728820126e0 -2.025574245338e0 5.741845051127e-1 -2.748421175463e0 -9.779236635467e-1 8.733137175332e-1 -4.592952714078e-2 2.289878351950e0 -1.182217195711e-1 -2.310426012395e0 2.428608129251e0 -3.819061349610e-3 -5.313897283268e-1 -1.109427018078e0 1.490121954679e0 1.299254408368e0 6.450951630280e-2 -1.866504330975e0 6.337545299654e-1 -1.317206655249e0 -7.209207349257e-1 7.941584452324e-1 -1.892427538120e0 6.506348688049e-2 -1.744163906978e0 -2.857870386067e-2 1.501493222324e-1 -1.873751831776e0 -5.298206129881e-1 -1.091208203127e0 -3.437854247956e-1 -1.578727200808e0 1.510093619450e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">7.963343787057e-2 -2.448321093161e-1 -7.462651761465e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.690861105866e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.340277109002e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.690861105866e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008649435367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103563418826e-1 5.021854891802e-1 4.600379729472e-1 7.596079304083e-1 4.692341595823e-1 4.933193873225e-1 1.794783046188e-1 4.727669157525e-1 4.732245830713e-2 3.417932310570e-2 5.280961445540e-3 2.935372282563e-2 4.552646798887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985977968846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866976137474e-1 5.150567433534e-1 4.400174698239e-1 7.374231563471e-1 4.368394115230e-1 4.974838598811e-1 1.839622946987e-1 5.258670691284e-1 4.478986494739e-2 2.894859559547e-2 2.823990377096e-3 3.716511889405e-2 4.890278052869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009811660951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902187149551e-1 5.379005829237e-1 4.083342419344e-1 7.244009584840e-1 4.259996079556e-1 4.939981957461e-1 2.291237027925e-1 4.268779988633e-1 5.439628946203e-2 5.757639011769e-2 4.497091695149e-2 5.643544476464e-2 5.957861600051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044968473673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763992220321e-1 5.084707999327e-1 4.427105310509e-1 7.992494050796e-1 4.600859479336e-1 5.000930286540e-1 2.023850222828e-1 4.894213281300e-1 5.146189655476e-2 3.382250542456e-2 4.742157739926e-3 2.870888485886e-2 4.741774399883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989216696654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.147247266198e-1 5.651543992376e-1 4.434318955263e-1 6.880938910782e-1 4.315256910284e-1 5.265275472268e-1 2.191856137728e-1 5.166417409593e-1 5.006109243598e-2 4.111021573901e-2 1.112038248084e-2 3.317750248722e-2 4.846199806197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929739023925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014363274970e-1 6.059352709341e-1 4.421070327346e-1 6.249814759174e-1 4.432214436696e-1 4.881791919660e-1 1.952895930536e-1 5.301049604900e-1 4.494946151829e-2 3.848832629733e-2 2.103944889626e-2 4.221519129908e-2 5.179129965131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916766027515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.237040755490e-1 5.842111414123e-1 3.962248118676e-1 6.257252055573e-1 4.261559799399e-1 5.185256526696e-1 2.057059503032e-1 5.279661413240e-1 4.771373809603e-2 4.207790264533e-2 2.341497479019e-2 4.507539374571e-2 5.026505961482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989104761643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569621117841e-1 5.435688580901e-1 4.579425185129e-1 7.176973445666e-1 4.392084719382e-1 4.991603132046e-1 1.896554039480e-1 5.069384929584e-1 4.791911384690e-2 3.893028527382e-2 9.113489314048e-3 3.341560086838e-2 4.859275733712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996506884796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937856209478e-1 5.107147824350e-1 4.617381006211e-1 7.622434602392e-1 4.543015577406e-1 4.880596531288e-1 1.755056391039e-1 4.918491531279e-1 4.637184690729e-2 3.160976995893e-2 4.511323116345e-3 2.953940769350e-2 4.627656977600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978449531778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138431090518e-1 5.131448857971e-1 4.706405280135e-1 7.463325520637e-1 4.585089450658e-1 4.606724896072e-1 1.618534148755e-1 4.875795075591e-1 4.440506923737e-2 3.065585144389e-2 8.257924024331e-3 3.571646200229e-2 4.683879303646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984443048616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081605591185e-1 5.133173310156e-1 4.365799864439e-1 7.059958797592e-1 4.389139504745e-1 4.951176417951e-1 1.858540109528e-1 5.309970656913e-1 4.573087713022e-2 3.210156960706e-2 8.629192720261e-3 3.244041235774e-2 5.060457154931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993415840993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053398138880e-1 5.836126198316e-1 3.694527740491e-1 6.283355726414e-1 3.804677910114e-1 5.522445108733e-1 2.736077680127e-1 4.982070988779e-1 5.818091168815e-2 6.120361947660e-2 6.372752165364e-2 6.467031120380e-2 5.436552778509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009566900650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.119910879965e-1 5.009216286491e-1 4.641904691739e-1 7.642271257770e-1 4.720278416000e-1 4.876296481797e-1 1.764168085140e-1 4.736014618225e-1 4.649273894175e-2 3.268466897451e-2 4.391950161459e-3 2.857824943398e-2 4.641322142532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987886212804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.076260029879e-1 5.087564422305e-1 4.590211633276e-1 7.349989404418e-1 4.618377139147e-1 4.807695807538e-1 1.705210939790e-1 5.019594839644e-1 4.475082299217e-2 2.968735077366e-2 4.281372961878e-3 3.613516475602e-2 4.754107972063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949094631868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.387636029970e-1 5.793329819421e-1 4.197202080055e-1 6.486581335539e-1 4.298950199198e-1 4.895320954418e-1 2.171213755697e-1 4.805356338406e-1 4.791335087326e-2 5.267401892940e-2 4.704084176141e-2 4.587298729387e-2 5.203438173993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041048786693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669846820959e-1 5.130738102246e-1 4.552370303933e-1 7.927184858401e-1 4.610075676576e-1 4.896036217567e-1 2.062818060204e-1 4.906426761608e-1 4.928471273098e-2 3.128358959207e-2 5.300553081480e-3 3.177304820445e-2 4.785720293429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983149841240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.170982352150e-1 5.687806012516e-1 4.459433074039e-1 6.953490567441e-1 4.313119632101e-1 5.218268465251e-1 2.071928787051e-1 5.109055545373e-1 4.999040317497e-2 4.221030728083e-2 1.166833005398e-2 3.259794804427e-2 4.827440909387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.914083435985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.240075707147e-1 5.966363310029e-1 4.535708559176e-1 6.292347275114e-1 4.414225222850e-1 4.886548570856e-1 1.768920692587e-1 5.119057679761e-1 4.555538212113e-2 3.603415342317e-2 1.987276471070e-2 4.102740466869e-2 4.926902930931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956901459097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.311927514398e-1 5.681253782793e-1 4.051764479430e-1 6.477562026556e-1 4.267552415628e-1 5.104504084362e-1 2.197985626025e-1 5.448397837412e-1 4.613761743652e-2 4.103264872414e-2 1.811099438931e-2 4.576594524682e-2 5.175947664014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951477701627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629551307954e-1 5.471488382237e-1 4.379924406743e-1 6.896544474700e-1 4.191760052745e-1 5.209802333998e-1 1.808126257792e-1 5.122845679645e-1 4.831266034751e-2 4.154696612392e-2 8.705425321978e-3 3.551321761106e-2 4.639514264128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991666282133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860784741876e-1 5.159738492711e-1 4.418774535905e-1 7.454724757158e-1 4.566416962441e-1 5.085109231751e-1 1.822882288907e-1 4.940079157383e-1 4.749522970108e-2 3.298882629833e-2 4.429814601909e-3 2.959514776432e-2 4.630624695448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973794987396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014940394728e-1 5.232533408410e-1 4.741710903164e-1 7.304174573533e-1 4.512216687358e-1 4.648513650231e-1 1.618194556166e-1 4.970346775993e-1 4.377338432977e-2 3.294120618676e-2 8.594960738632e-3 3.660713562407e-2 4.761520555843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008000378401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709799857425e-1 5.195492394622e-1 4.348988185511e-1 7.183406719778e-1 4.293128957180e-1 4.930290070364e-1 2.216728414061e-1 5.425095679098e-1 4.531556581604e-2 3.263683423364e-2 7.980571907903e-3 4.118496348426e-2 5.058941515510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971573788072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282003214316e-1 5.551565043735e-1 4.249287735908e-1 6.921683891777e-1 4.097970718675e-1 5.113436590226e-1 2.151308580237e-1 5.462810399018e-1 4.634576019236e-2 3.119458100112e-2 1.111691122545e-2 4.817494297182e-2 5.173497529211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989116131850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054859648918e-1 5.099623327407e-1 4.458880491688e-1 7.280949005575e-1 4.573040639502e-1 5.055043559795e-1 1.751146635974e-1 4.969553785694e-1 4.733154547290e-2 3.383474206942e-2 5.296184630597e-3 3.275864934377e-2 4.558530087770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009576852895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115315393800e-1 5.017159235672e-1 4.856553861200e-1 7.650256737245e-1 4.653792805738e-1 4.538732877859e-1 1.762692892950e-1 4.916920826181e-1 4.386844061776e-2 2.768972940401e-2 5.461809285690e-3 3.401352720746e-2 4.740088331566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922572183415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.256978725893e-1 6.028406835349e-1 4.690682054155e-1 6.244193102214e-1 4.612675228028e-1 4.844642871732e-1 1.679499297200e-1 4.956629803878e-1 4.657485324584e-2 4.324111767635e-2 1.926392130845e-2 3.508295412584e-2 4.703854521342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936252798682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913605150410e-1 5.948220300430e-1 3.926345691178e-1 6.042031144564e-1 3.977080695582e-1 5.475011877070e-1 2.348821162913e-1 5.502141229921e-1 5.037008497866e-2 3.893950757499e-2 2.505155817856e-2 5.857288161644e-2 4.999304112623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929179427745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.106272410957e-1 5.976847116732e-1 4.048503598250e-1 6.107940626402e-1 4.243459792009e-1 5.181949303947e-1 2.298406738720e-1 4.867709535255e-1 4.960911273531e-2 5.688079741186e-2 4.322361395771e-2 4.417731683232e-2 5.217967458037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944110848313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.159209680330e-1 5.991512809296e-1 4.246221268733e-1 6.332211378202e-1 4.395154064731e-1 5.158166978064e-1 2.110664906139e-1 4.536969813431e-1 5.257787115941e-2 4.830004899127e-2 5.137978986187e-2 5.188353316080e-2 4.695851524649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028214561414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988252534253e-1 4.991217954824e-1 4.750701892498e-1 8.155480532364e-1 4.404294819449e-1 4.442383786025e-1 1.873940978412e-1 5.074611765515e-1 4.294964166870e-2 2.605738892141e-2 6.018369337406e-3 3.339378950254e-2 5.170694565027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980472300721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131802528690e-1 5.053294250051e-1 4.765278194472e-1 7.391779222253e-1 4.233118281765e-1 4.704265537625e-1 1.698832099831e-1 5.093662418536e-1 4.547431226188e-2 3.251256059231e-2 4.957025638785e-3 4.122530881058e-2 4.909984009556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003259217957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014890587841e-1 5.041500809363e-1 4.661024015362e-1 7.672196222606e-1 4.789879136415e-1 4.738052397376e-1 1.738674343619e-1 4.782706637569e-1 4.565021109405e-2 3.137014233949e-2 4.744069870526e-3 3.170179073247e-2 4.590058890488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007226526014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093440843746e-1 5.098256191961e-1 4.843838513037e-1 7.827640388267e-1 5.016207625215e-1 4.624446518372e-1 1.572012122748e-1 4.401451138627e-1 4.683204001651e-2 3.287833710721e-2 6.626667656789e-3 2.957070955739e-2 4.358943747904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998570722311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935722995606e-1 5.095468245220e-1 4.165328957363e-1 7.361835408187e-1 4.510762491586e-1 5.205947441629e-1 2.040506780494e-1 5.022363178311e-1 4.830829785306e-2 3.588518221672e-2 4.667712028429e-3 2.947706309370e-2 4.643891727955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023627778726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564781785271e-1 5.527309644884e-1 3.754351589802e-1 6.943254873445e-1 4.366625014235e-1 5.531498949257e-1 2.536816976045e-1 4.096622653251e-1 6.119560911247e-2 6.361605102695e-2 5.417656128973e-2 5.605515627956e-2 5.645825239790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988706404643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858247198473e-1 5.135125340085e-1 4.546338154967e-1 7.469176805492e-1 4.358489500972e-1 4.895507706216e-1 1.810635373407e-1 5.105326729774e-1 4.727639213237e-2 3.699564733459e-2 4.092121876222e-3 3.567244456619e-2 4.678511779468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991068608586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763793231492e-1 5.171575414379e-1 4.433846562210e-1 7.416968894451e-1 4.231086449411e-1 5.038253388689e-1 1.929884310188e-1 5.227591180324e-1 4.681986407382e-2 3.332388791516e-2 3.412915575193e-3 3.750092796934e-2 4.871106993800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992535902525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631005452144e-1 5.275479083799e-1 4.261975609866e-1 7.223736404619e-1 4.585957399477e-1 5.153217584596e-1 1.987013605951e-1 5.102526238608e-1 4.651276840930e-2 3.668537277011e-2 4.777939777292e-3 3.491704558380e-2 4.755163807826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005269191122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721831304652e-1 5.223714265620e-1 4.868645108133e-1 7.381668747753e-1 4.302233476780e-1 4.828186312567e-1 1.978529109892e-1 5.111209857668e-1 4.700902663360e-2 2.985029486324e-2 5.745721032624e-3 3.533652345476e-2 4.572580683112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001311971415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969016888995e-1 5.105044045656e-1 4.657454803822e-1 7.546325454915e-1 4.519125858156e-1 4.824854771277e-1 1.806125988089e-1 4.973331408326e-1 4.637143457626e-2 3.044408418125e-2 4.851424294901e-3 3.385104115537e-2 4.566606528428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987534078498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838048576049e-1 5.166823064608e-1 4.328459019178e-1 7.627038442872e-1 4.415183506491e-1 5.041454439152e-1 1.714776703529e-1 5.096505844373e-1 4.653905351932e-2 3.234941603806e-2 2.144764130029e-3 3.461839002738e-2 4.905349515838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991635078075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885934610555e-1 5.162994753417e-1 4.518144282840e-1 7.307800642305e-1 4.620298434043e-1 4.951875471123e-1 1.880758841158e-1 4.954776288824e-1 4.563291883368e-2 3.357905732773e-2 5.488795698406e-3 3.287419927158e-2 4.580177451706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023858099789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.403794092667e-1 5.501616943050e-1 4.769072718260e-1 7.580295908744e-1 4.583151925712e-1 4.683915506754e-1 1.865116429144e-1 5.125693016185e-1 4.591236727212e-2 3.000613460170e-2 9.056797317658e-3 3.801826820628e-2 4.959887834006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013780122859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814820226985e-1 5.273371902628e-1 4.867064101656e-1 7.601748100887e-1 4.800278234531e-1 4.419157695635e-1 1.710034244141e-1 5.024225924685e-1 4.235759473522e-2 2.325641230744e-2 6.362949303310e-3 3.832169440964e-2 5.241142898900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013465664844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670283082745e-1 5.277724902324e-1 4.752387677714e-1 7.443703657262e-1 4.703481339297e-1 4.896535023642e-1 1.903650394266e-1 4.836008009372e-1 4.821565697085e-2 3.143697465635e-2 6.981993711045e-3 3.298220719813e-2 4.547142364563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942021484062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.225834553713e-1 5.625647718497e-1 4.086012855700e-1 6.326664862363e-1 3.896734358067e-1 5.508379214306e-1 2.264350763492e-1 5.562165959509e-1 4.996561753467e-2 4.194779993602e-2 1.137791257940e-2 3.929842391007e-2 4.985270153655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028393354025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.609471260380e-1 5.395469247427e-1 4.829598018140e-1 7.874083634392e-1 4.654552406115e-1 4.493134164478e-1 1.758881856339e-1 4.984102603435e-1 4.366936808526e-2 2.782093628709e-2 9.371389867359e-3 3.728827903057e-2 5.031406168424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981535058448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879733011531e-1 5.147383474337e-1 4.501560339059e-1 7.321748404727e-1 4.344647053343e-1 4.948369732067e-1 1.855154329208e-1 5.108991849583e-1 4.743847636349e-2 3.675058754792e-2 5.295878503058e-3 3.497464983181e-2 4.631664681596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994259976247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648422066719e-1 5.225505978050e-1 4.246290095913e-1 7.177328528141e-1 4.146663927042e-1 5.272264168716e-1 2.112394536285e-1 5.362977672032e-1 4.949606082925e-2 3.522285489563e-2 3.680061545454e-3 3.714982064570e-2 4.952648104165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985729118556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846787906718e-1 5.179509721765e-1 4.590158532239e-1 7.306328516437e-1 4.561012954174e-1 4.909796461643e-1 1.873270317100e-1 4.946961952179e-1 4.627343702486e-2 3.476069359790e-2 5.586028574816e-3 3.265678789345e-2 4.506953523924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006635040844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081893960449e-1 5.025655998740e-1 4.906449847385e-1 7.525707744487e-1 4.507977371076e-1 4.673392693921e-1 1.941641620020e-1 4.824864508671e-1 4.532638372446e-2 2.919254365971e-2 6.877722127582e-3 3.331022850590e-2 4.316978835154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005098366922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987823325980e-1 5.068258160523e-1 4.639692042269e-1 7.822953645857e-1 4.443316526903e-1 4.846521807163e-1 1.755995906915e-1 4.927844871876e-1 4.665769472193e-2 2.828615856200e-2 3.528879854526e-3 3.200318306435e-2 4.538182197027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982642643304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831171559047e-1 5.174823185071e-1 4.350523375477e-1 7.566063036043e-1 4.398434742323e-1 5.043585839107e-1 1.717314873005e-1 5.097665304365e-1 4.655909603617e-2 3.247872305207e-2 2.642164420213e-3 3.476434824138e-2 4.824012011027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990902484043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974562333509e-1 5.142210715448e-1 4.608977661081e-1 7.243552667886e-1 4.754843624197e-1 4.913531833179e-1 1.857899311780e-1 4.782056707010e-1 4.606975171397e-2 3.343654022711e-2 6.818624211276e-3 3.204748839660e-2 4.476659408531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018884223400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.389492329254e-1 5.570773621853e-1 4.930233930649e-1 7.588566696018e-1 4.833747100345e-1 4.382070067869e-1 1.817857721035e-1 4.975290956433e-1 4.345585899620e-2 3.004106725443e-2 1.122045967842e-2 3.534720837894e-2 5.001638674652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976967767584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831450526871e-1 5.310440366741e-1 4.359770912493e-1 7.105310240146e-1 4.498450177092e-1 4.961998873219e-1 1.792399935970e-1 5.164812331983e-1 4.474831558486e-2 3.560211791734e-2 7.637521433968e-3 3.754838840752e-2 4.896808778897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997594873319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640340332265e-1 5.278055536176e-1 4.679756164452e-1 7.511155497646e-1 4.532694049361e-1 4.873016273273e-1 1.866290804192e-1 4.972385792569e-1 4.624034771429e-2 3.005957493824e-2 6.158321959501e-3 3.314018797523e-2 4.662699573857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956455908712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.492999887560e-1 5.455681870944e-1 4.113664335746e-1 6.525516084005e-1 4.127731685758e-1 5.457305773104e-1 2.138608991031e-1 5.384395538897e-1 4.913808746460e-2 4.113927126177e-2 9.116997857649e-3 3.831067698683e-2 4.916045843705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014215552795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819258769476e-1 5.213381428166e-1 4.436925391479e-1 7.651647401680e-1 4.518805983024e-1 4.920645605093e-1 1.828425620564e-1 5.052005894793e-1 4.610352900122e-2 3.234592951332e-2 6.522273994403e-3 3.698747865137e-2 4.814673220709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972670523510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.419432200375e-1 5.564589128366e-1 4.532611658587e-1 6.904528016728e-1 4.331650723485e-1 4.926943086300e-1 1.911393903891e-1 5.327696534732e-1 4.553202792478e-2 3.665232125860e-2 8.906747771190e-3 3.953178103165e-2 5.016312027750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988280211508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.464646511597e-1 5.383766829954e-1 4.081578259300e-1 6.887480004751e-1 4.049399257147e-1 5.526372020468e-1 2.204487396460e-1 5.442350788595e-1 4.960508984010e-2 4.308373723198e-2 5.756302945549e-3 3.597117278296e-2 4.985580187978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988052532854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737622258374e-1 5.211040356358e-1 4.680078427063e-1 7.594806125245e-1 4.436276604270e-1 4.883953259120e-1 1.800782115588e-1 4.909799261015e-1 4.639452297642e-2 3.458154018190e-2 4.787285903641e-3 3.201476256527e-2 4.483858052406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005694908026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843380303546e-1 5.153650904724e-1 4.876056898822e-1 7.418698472778e-1 4.246258373267e-1 4.799897516321e-1 1.918175495696e-1 5.146786527765e-1 4.658505276942e-2 2.924836578311e-2 4.955010052551e-3 3.668382826182e-2 4.793220186770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992371862322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147916238460e-1 5.032635746564e-1 4.432421147517e-1 7.685840755869e-1 4.643472328736e-1 5.027359136430e-1 1.588506606095e-1 4.732247598369e-1 4.926288485601e-2 3.237800308557e-2 3.200854899705e-3 3.292876475204e-2 4.556139892452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001725220873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.206138670654e-1 4.987488831443e-1 4.842721475772e-1 7.827772457674e-1 4.600294348427e-1 4.585581277048e-1 1.612550448390e-1 4.808725573091e-1 4.547380888682e-2 2.777332699527e-2 4.962088787581e-3 3.053328282244e-2 4.585540513107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982973872471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166863346605e-1 5.072505241588e-1 4.620852919911e-1 7.338255339517e-1 4.523627227152e-1 4.853084694929e-1 1.688595560453e-1 4.903570830141e-1 4.601838786271e-2 3.442733265557e-2 6.875209545727e-3 3.342556077301e-2 4.549186560412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927804274817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.419823226984e-1 6.455379981843e-1 4.018246919584e-1 5.549290827207e-1 4.080519295066e-1 5.571281888908e-1 2.387679342323e-1 5.322190511558e-1 5.364342902377e-2 4.635600500873e-2 4.481857879245e-2 5.107976471328e-2 5.146529793190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027088935366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.461315113554e-1 5.407492303922e-1 4.867434265267e-1 7.606008757310e-1 4.664183520274e-1 4.640841746536e-1 1.827045353402e-1 5.081605114787e-1 4.432031330009e-2 2.634247287150e-2 6.299634336110e-3 4.099799546560e-2 5.353590188750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023564783506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192184864013e-1 5.033891437333e-1 4.581848226210e-1 7.579613139808e-1 5.014125680425e-1 4.673623747957e-1 1.759149114581e-1 4.735528299711e-1 4.539084954414e-2 3.027641173416e-2 8.856831400693e-3 3.428115416133e-2 4.776308566215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.907368208573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.365971475350e-1 6.406141127498e-1 4.018657660352e-1 5.477521452909e-1 3.466590559435e-1 5.189449864322e-1 2.587505267772e-1 5.922388180468e-1 4.822859896799e-2 5.314854951513e-2 4.966298210022e-2 5.489644980845e-2 5.800906937091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028590635634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757491430417e-1 5.233222771392e-1 4.833533614891e-1 7.900973743237e-1 4.463068410277e-1 4.789501128627e-1 1.825187761061e-1 4.827655249479e-1 4.692642742890e-2 3.202078938745e-2 7.146383770003e-3 3.065925020315e-2 4.877437390597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008779100388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687224447313e-1 5.431311963045e-1 4.854202059373e-1 7.541020635629e-1 4.855439800461e-1 4.804072089399e-1 1.718422442518e-1 4.524023039672e-1 5.037146568930e-2 3.535887344138e-2 9.920045189585e-3 2.739834188271e-2 4.415872644380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982071218768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689558066154e-1 5.258155746850e-1 4.069071291927e-1 7.065131957561e-1 4.213029869529e-1 5.243271526826e-1 2.087118738561e-1 5.422263758247e-1 4.622461254477e-2 3.459302513713e-2 5.171850707910e-3 3.955526498053e-2 5.176636983260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985695270781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881507151050e-1 5.175833407715e-1 4.346267544387e-1 7.394638777823e-1 4.482016361313e-1 5.045659828178e-1 1.817695486395e-1 5.023826556829e-1 4.668384248555e-2 3.404240825579e-2 5.881795602339e-3 3.494594759317e-2 4.739676547480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977637264058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.595639792155e-1 5.411565708245e-1 4.254680628575e-1 6.968721525830e-1 4.417390929181e-1 5.426643667489e-1 1.985119286965e-1 4.919895855914e-1 5.182696863205e-2 4.269521599628e-2 7.582703027845e-3 3.205742702016e-2 4.550920994664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896100405227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767411409290e-1 5.670246476101e-1 4.569522624255e-1 5.935616658252e-1 4.440269239793e-1 5.073144432886e-1 1.812955661364e-1 4.681131450435e-1 5.340983455685e-2 3.836252600347e-2 2.489446647410e-2 3.802802581331e-2 4.637575714197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919621913454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018131502679e-1 6.020080368766e-1 3.833730921485e-1 5.940309753370e-1 4.342462134567e-1 5.234446583581e-1 2.475102090879e-1 4.758640461257e-1 5.555149907666e-2 5.444406815486e-2 5.087644745289e-2 4.831921500379e-2 4.814030210776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928796480672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.232812594032e-1 6.039535190669e-1 4.447959983891e-1 6.080808877548e-1 4.621545620193e-1 4.889163972346e-1 1.862835521081e-1 5.081899379099e-1 4.784412699579e-2 3.801011367174e-2 2.431761287566e-2 4.351035077188e-2 4.945816247096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014088147265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953536096632e-1 5.107289968917e-1 4.873761658522e-1 7.580012438686e-1 4.831282548249e-1 4.691140927834e-1 1.946791765345e-1 4.556864899800e-1 4.629090532637e-2 3.311804155070e-2 8.753315168224e-3 2.903433810045e-2 4.282351672041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.893489162045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836242387481e-1 5.654050353895e-1 4.541220501753e-1 6.003574065814e-1 4.524053358632e-1 5.032334642758e-1 1.773740510264e-1 4.571541488326e-1 5.326486275156e-2 3.759371630148e-2 2.507918089028e-2 3.744101714708e-2 4.643465406206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026293356085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.461263635307e-1 5.712096910297e-1 5.029066372748e-1 7.603529750765e-1 5.374455698991e-1 4.717014054371e-1 1.505188278340e-1 4.111166348541e-1 4.885546587054e-2 4.372931409120e-2 1.474210082535e-2 2.387375669279e-2 4.371461366881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992792537243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.283244462922e-1 4.966446808626e-1 4.958898960690e-1 7.403050366349e-1 4.645688373217e-1 4.624920626163e-1 1.804895371793e-1 4.685545861812e-1 4.463231138699e-2 3.016362859600e-2 6.457931048220e-3 3.204387568037e-2 4.222570737462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988864339144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.216609070420e-1 5.026622009484e-1 4.761864249978e-1 7.461807427981e-1 4.805861551511e-1 4.674184006107e-1 1.722040022181e-1 4.669923925320e-1 4.476463170912e-2 2.999934584720e-2 6.291078970171e-3 2.970324829160e-2 4.421480802786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008866481375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.241616780924e-1 5.931814332236e-1 4.987691279174e-1 7.022187716725e-1 5.187556519057e-1 4.835874064421e-1 1.686851723351e-1 4.342779550649e-1 5.059090188743e-2 4.618761341060e-2 1.699520113577e-2 2.649205335704e-2 4.496351493037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.892626320418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.256369025285e-1 5.909824678508e-1 4.189575539811e-1 5.845426639549e-1 4.368621056949e-1 5.098443949030e-1 2.376669324092e-1 4.558131985501e-1 5.373222964631e-2 4.572464121589e-2 4.156583914060e-2 4.392702635918e-2 4.737036418365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019101094004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577416476690e-1 5.461444534214e-1 5.001720347516e-1 7.713055602875e-1 4.950444073664e-1 4.287558293586e-1 1.712052556675e-1 4.829381890332e-1 4.299388078155e-2 2.827515525152e-2 1.023398868233e-2 3.481730322787e-2 4.947338850587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969733254028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616644860174e-1 5.344018281001e-1 4.068232574754e-1 6.672145775615e-1 4.251532597925e-1 5.539564857654e-1 2.153529673958e-1 5.217565268684e-1 5.047023441263e-2 4.153585366488e-2 7.074964887259e-3 3.714586053457e-2 4.718295155205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.880154482834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.131157755218e-1 5.963129394288e-1 4.039487328656e-1 5.815341099814e-1 4.107043144193e-1 5.287032510272e-1 2.321521304817e-1 4.881741762070e-1 5.420335319403e-2 4.333980917375e-2 3.617285633103e-2 4.429544409750e-2 4.749759010451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922297042752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051575652510e-1 5.441163650251e-1 4.584430068494e-1 6.469731539716e-1 4.456153957986e-1 5.002397914897e-1 1.569690806820e-1 4.804196814570e-1 4.940596417942e-2 3.468379757467e-2 1.537863848203e-2 3.640781270474e-2 4.848678928640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007918727640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034407453198e-1 5.098106935446e-1 4.450886896834e-1 7.787577483628e-1 4.552922529189e-1 4.741355730167e-1 1.718864592881e-1 5.047253579664e-1 4.446932327272e-2 2.985374935534e-2 5.215419391422e-3 3.608723325888e-2 4.915548226089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981312918147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837214078804e-1 5.198689226642e-1 4.794095499501e-1 7.334920374855e-1 4.501658548207e-1 4.804801174094e-1 1.797021858913e-1 4.930811578516e-1 4.575396924915e-2 3.208594507366e-2 5.153528660434e-3 3.338424071745e-2 4.501400049266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925958697882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936237826689e-1 5.479452254582e-1 4.497291366627e-1 6.460552015537e-1 4.340127027684e-1 5.150246953756e-1 1.676558068476e-1 4.873893027395e-1 5.140428988855e-2 3.548066429839e-2 1.511055537263e-2 3.598752901538e-2 4.653980523257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996412892744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.434383579246e-1 5.824528355470e-1 4.926166317063e-1 7.078406248381e-1 5.222345556834e-1 4.787980920494e-1 1.583480550838e-1 4.290708063548e-1 4.970289691892e-2 4.496861477146e-2 1.612417204464e-2 2.589864572118e-2 4.491860410024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002533612243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166405324107e-1 5.002864322210e-1 4.942666823009e-1 7.514833370671e-1 4.647242050544e-1 4.610837656752e-1 1.853360432458e-1 4.731324479849e-1 4.449598707716e-2 2.851655656142e-2 6.793016006700e-3 3.224126145845e-2 4.353334517954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993059195446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142685391031e-1 5.046421313548e-1 4.619277957665e-1 7.531751526761e-1 4.725999684318e-1 4.886492601477e-1 1.715127649873e-1 4.650097346220e-1 4.702856702321e-2 3.597523946673e-2 5.606739852903e-3 2.902995674933e-2 4.363334526456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986757485422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827435725099e-1 5.382612660976e-1 4.686218497109e-1 7.284633450359e-1 5.030424980050e-1 4.992453547362e-1 1.595356109674e-1 4.379439416817e-1 5.190134906141e-2 3.807665877157e-2 8.514357279283e-3 2.700100203201e-2 4.340667953331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935925919840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028047314189e-1 5.958908055533e-1 3.768322015924e-1 6.006318029867e-1 4.170948768284e-1 5.111341459265e-1 2.529844536463e-1 5.073171788035e-1 5.569539900088e-2 5.539189537938e-2 5.452912342591e-2 5.492288918870e-2 5.069641608866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929916901568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.324678166142e-1 6.017311376809e-1 4.748801291794e-1 6.291715758846e-1 4.714573338979e-1 4.399170148121e-1 1.804074671385e-1 4.968847916073e-1 4.664948345516e-2 3.688516022304e-2 2.798539465164e-2 4.238781643453e-2 4.909177998876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990070613480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.553310523757e-1 5.396500303634e-1 4.422009682355e-1 7.110479638492e-1 4.422363670787e-1 5.304618918379e-1 2.031490222553e-1 4.899079508811e-1 5.234054741245e-2 4.092074892633e-2 7.553338638480e-3 3.108094769129e-2 4.418978393501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994000827238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.539840919813e-1 5.384677232311e-1 4.502138116863e-1 7.172930072121e-1 4.256834987604e-1 4.797067099891e-1 2.027031766317e-1 5.497505310949e-1 4.474777829126e-2 2.838618796895e-2 7.082457342061e-3 4.250147042656e-2 5.348038262188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999509652535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711947118621e-1 5.236399575121e-1 4.146670839375e-1 7.117325217031e-1 4.400497982300e-1 5.251511859045e-1 2.132122665372e-1 5.212196817556e-1 4.781703434084e-2 3.565159471645e-2 6.309189272886e-3 3.888692141063e-2 4.997770535169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980456060744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914509100677e-1 5.152298610013e-1 4.250442506506e-1 7.345846543652e-1 4.270888772321e-1 5.031086102241e-1 1.885174923398e-1 5.259596702150e-1 4.506737906368e-2 3.446082853889e-2 4.305706396885e-3 3.652802599912e-2 4.910979464965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001623653936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883793055832e-1 5.152777120664e-1 4.738664884587e-1 7.617154485010e-1 4.548713817906e-1 4.801633283612e-1 1.768657339571e-1 4.915997887217e-1 4.582843091282e-2 3.002684959998e-2 4.993155994034e-3 3.185343406623e-2 4.618259592280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982105150291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699853918994e-1 5.239458506550e-1 4.190638409199e-1 7.177483697850e-1 4.128585575845e-1 5.318694907341e-1 1.990415132737e-1 5.318216657489e-1 5.141550446407e-2 3.650670683763e-2 4.225831561661e-3 3.644340879213e-2 4.717901803500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990568817263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863927622074e-1 5.160740873300e-1 4.432476147417e-1 7.324260177168e-1 4.235757586599e-1 5.117552454542e-1 1.921742868399e-1 5.152822228310e-1 4.779402297046e-2 3.415804968558e-2 5.927088555551e-3 3.409423362701e-2 4.766742664380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980257660674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910230210465e-1 5.159726558463e-1 4.460260331166e-1 7.520843681022e-1 4.497921193535e-1 5.030002102835e-1 1.657120873920e-1 4.950343490328e-1 4.821712048935e-2 3.236052163930e-2 3.067107257083e-3 3.219945257352e-2 4.576861454147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988231067833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940527054259e-1 5.142102622852e-1 4.526495449993e-1 7.586916893585e-1 4.566765718904e-1 4.886516495906e-1 1.654382751222e-1 4.979919827305e-1 4.540301385843e-2 3.156682431488e-2 3.485007686234e-3 3.155301335669e-2 4.786052721414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008903603437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726770609600e-1 5.227164274669e-1 4.855302870547e-1 7.378660539165e-1 4.600820420913e-1 4.821643813380e-1 2.004269036262e-1 4.862841484830e-1 4.681768052782e-2 3.205314231697e-2 7.145058366441e-3 3.042615413601e-2 4.471426315312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973345762878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884367791238e-1 5.189124451781e-1 4.578267261384e-1 7.302415732037e-1 4.365311345057e-1 4.987549036481e-1 1.786710392884e-1 5.025253777969e-1 4.707104788266e-2 3.206432893331e-2 3.644857265195e-3 3.331386476739e-2 4.535168514639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008828620440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859238270809e-1 5.211698986609e-1 4.655518411669e-1 7.607981072691e-1 4.461112563471e-1 4.934217186412e-1 1.710820516334e-1 4.973106664176e-1 4.751915221564e-2 3.452494031548e-2 7.201987518848e-3 3.199066482051e-2 4.622250835280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.906383624047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.191225326449e-1 5.860072641870e-1 4.127590057542e-1 6.077984634823e-1 4.146029444176e-1 5.292233273130e-1 2.136366291110e-1 5.258113354832e-1 4.829254734123e-2 3.998733401588e-2 2.832319924107e-2 3.537760806825e-2 4.544143298781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975981214137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724290646203e-1 5.311579839590e-1 4.340952151978e-1 6.982934608574e-1 4.300765002099e-1 5.236644193505e-1 1.928974022005e-1 5.146104301560e-1 4.871073027221e-2 4.145858867992e-2 8.656352782304e-3 3.352190785122e-2 4.640915800024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976173709802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697249597488e-1 5.448676455868e-1 4.362479210914e-1 7.145296338089e-1 4.541832271887e-1 5.087514240031e-1 1.709876917454e-1 5.009753253488e-1 4.700226545762e-2 3.629657976964e-2 1.123888816284e-2 3.480742446906e-2 4.656072342093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939679080918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.541748007081e-1 5.617014621916e-1 4.257621824741e-1 6.722048228974e-1 4.137126444362e-1 5.205723026475e-1 1.853970875466e-1 5.204513463682e-1 4.860827745365e-2 3.538417952220e-2 1.965578937309e-2 3.522579733859e-2 4.682838796068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987628601734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567372633838e-1 5.459890635380e-1 4.626139364806e-1 7.072367746115e-1 4.386642693112e-1 5.061722285154e-1 1.877492928047e-1 5.054455881428e-1 4.942036916975e-2 3.775640107523e-2 1.192541361368e-2 3.236231971997e-2 4.555568136773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980718293698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793612950209e-1 5.212154404238e-1 4.523744417824e-1 7.297343493749e-1 4.484624433961e-1 4.892996892460e-1 1.874989242976e-1 5.111399502119e-1 4.501579305572e-2 3.092882139911e-2 5.082705898603e-3 3.228451171227e-2 4.831992787888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983642070138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663399595250e-1 5.287717819566e-1 4.420506958962e-1 7.126146573904e-1 4.408820069992e-1 5.119750629126e-1 2.000914311735e-1 5.099323840428e-1 4.768673909422e-2 3.443262516483e-2 8.395475277489e-3 3.381962004546e-2 4.664963065961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989334763953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658758382981e-1 5.279221279468e-1 4.207175141140e-1 7.199123533331e-1 4.239852981653e-1 5.256689459203e-1 2.026770351359e-1 5.292812436426e-1 4.793769660299e-2 3.368699657298e-2 6.705543844216e-3 3.603715373610e-2 4.892701664029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983859320540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695697863734e-1 5.257116729331e-1 4.219963707756e-1 7.137143623962e-1 4.202470462613e-1 5.313782611981e-1 2.033761595342e-1 5.294435978507e-1 4.860716485057e-2 3.421090565886e-2 4.884020053647e-3 3.348702961622e-2 4.723294303833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988961396758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604900568774e-1 5.281437751761e-1 4.584213933110e-1 7.464633231058e-1 4.431779748453e-1 4.994865544621e-1 1.913222627255e-1 5.001684707820e-1 4.735014181002e-2 3.170986187184e-2 5.509869113827e-3 3.078589034952e-2 4.593182232752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982569067736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803754183895e-1 5.198689184571e-1 4.463493942243e-1 7.510473602634e-1 4.324735338791e-1 5.082253430986e-1 1.773856948725e-1 5.062411585238e-1 4.788263848837e-2 3.100497648323e-2 2.759615500761e-3 3.257305878297e-2 4.638195677290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974728203999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795706560229e-1 5.220663158555e-1 4.310136057506e-1 7.081306597680e-1 4.271038386015e-1 5.222723263560e-1 1.947907987822e-1 5.202939430960e-1 4.824998711899e-2 3.439105140551e-2 6.465824933618e-3 3.360077235640e-2 4.677842395164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992440416061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779067666316e-1 5.217408715044e-1 4.334268542491e-1 7.323571939845e-1 4.192143913703e-1 5.157111124028e-1 1.908699812922e-1 5.312034508143e-1 4.759127333454e-2 3.321791603496e-2 6.212402254170e-3 3.471094076314e-2 4.827726142458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993606354019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696941715677e-1 5.288736964802e-1 4.418335173937e-1 7.210319462406e-1 4.344990035865e-1 5.136014507793e-1 1.965029997870e-1 5.161231058492e-1 4.803872281862e-2 3.515569077967e-2 7.957368079398e-3 3.264102613412e-2 4.765365452268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975126324875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717037322923e-1 5.288798638637e-1 4.155736167435e-1 6.841198144099e-1 4.259210101400e-1 5.343573240895e-1 2.073945533205e-1 5.318894411122e-1 4.752277713938e-2 3.535497835134e-2 8.082386592275e-3 3.596164838002e-2 4.836517844029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990848988805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803625538595e-1 5.209856029754e-1 4.358953505087e-1 7.399795666104e-1 4.306068701494e-1 5.113741397734e-1 1.861319262914e-1 5.176179707643e-1 4.735752124878e-2 3.119656891996e-2 5.752826290838e-3 3.555680090307e-2 4.803129051043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962956761440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577382504372e-1 5.426169296654e-1 4.344276782778e-1 6.797317867825e-1 4.238401926798e-1 5.249880850437e-1 2.007684913888e-1 5.212302539491e-1 4.954597803004e-2 3.659963247063e-2 1.174112573199e-2 3.385933038669e-2 4.586902659654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991328192162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868296375737e-1 5.147510230367e-1 4.542787232753e-1 7.381310481502e-1 4.522735368986e-1 4.922668493215e-1 1.877798910818e-1 5.022909998410e-1 4.583890189116e-2 3.243056335791e-2 5.544390278285e-3 3.177943956779e-2 4.713318788823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958503318537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.423150986991e-1 5.551290389387e-1 4.377708932363e-1 6.784187729452e-1 4.301427824295e-1 5.169389519873e-1 1.995953989257e-1 5.193640539569e-1 4.809433858661e-2 3.635509323071e-2 1.280571318734e-2 3.461666889281e-2 4.695651352048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971212286524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.437366176552e-1 5.505342526863e-1 4.118562036803e-1 6.926680393269e-1 4.062122663694e-1 5.321547535146e-1 2.104845513717e-1 5.425314644208e-1 4.818065421622e-2 3.366794891566e-2 1.322423819789e-2 3.768719319505e-2 4.827410297444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996098430342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837533825754e-1 5.186389934592e-1 4.309080031848e-1 7.314447148300e-1 4.238242399804e-1 5.131570261226e-1 1.969041260590e-1 5.264223300127e-1 4.738669264981e-2 3.274592892871e-2 8.068137023953e-3 3.460083461841e-2 4.824402089747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019843401312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695378299305e-1 5.261697647269e-1 5.082610096098e-1 7.367423105806e-1 4.672531832854e-1 4.681477207424e-1 1.964223501656e-1 4.837209982166e-1 4.624469399557e-2 3.213378109086e-2 8.429214415428e-3 3.148301219829e-2 4.529753235405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978886249116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990518965092e-1 5.103251228040e-1 4.583773465413e-1 7.679038308413e-1 4.347039457121e-1 4.934698133317e-1 1.653308634417e-1 4.919998239294e-1 4.760171810092e-2 3.133436782202e-2 2.861136457676e-3 3.171912191161e-2 4.420726171284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976299738047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937143050281e-1 5.151022836628e-1 4.478205587118e-1 7.240739198656e-1 4.270094689051e-1 5.082664989280e-1 1.814310647512e-1 5.113610770195e-1 4.805381832754e-2 3.413962124537e-2 6.034328490823e-3 3.342913763547e-2 4.586365547577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988820006430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771875055036e-1 5.217551665389e-1 4.408039181588e-1 7.213448362914e-1 4.274331152736e-1 5.130622333850e-1 1.982500075223e-1 5.232130366487e-1 4.766269065446e-2 3.281952683715e-2 4.654305539331e-3 3.321871066039e-2 4.741495341639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977063895733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645003657189e-1 5.405857366785e-1 4.291192437619e-1 7.072395725984e-1 4.300051969443e-1 5.179011500161e-1 1.914285439262e-1 5.203419108885e-1 4.709934978801e-2 3.649047799849e-2 1.143840639260e-2 3.287266694700e-2 4.804127407378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942040719537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.429155805098e-1 5.597238960213e-1 4.049218792245e-1 6.587196117040e-1 4.206973088084e-1 5.352821498885e-1 2.081998059984e-1 5.292106690055e-1 4.751648356441e-2 3.542039123571e-2 1.555658610806e-2 3.631927639828e-2 4.755708106976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993662717938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655534909148e-1 5.344704253562e-1 4.342001189340e-1 7.310883982948e-1 4.309203212206e-1 5.104121022232e-1 1.859314600712e-1 5.265282166802e-1 4.715516644536e-2 3.249655073000e-2 9.231572614428e-3 3.690260303699e-2 4.877229141656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972611989371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546362684159e-1 5.393533262293e-1 4.289747813535e-1 6.808168294821e-1 4.156298685173e-1 5.319114297938e-1 2.116993002790e-1 5.322620620284e-1 4.956457681531e-2 3.579799273407e-2 1.060794341127e-2 3.437835159351e-2 4.697925871778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991992903801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835216712455e-1 5.172693826434e-1 4.492926519674e-1 7.441836570148e-1 4.627588954127e-1 4.873596763576e-1 1.865691484128e-1 5.018284680080e-1 4.454140805983e-2 3.007694426843e-2 5.344273698378e-3 3.099878702281e-2 4.824793968893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983091745278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.558136453598e-1 5.379285377786e-1 4.341401052147e-1 6.992444853949e-1 4.380155824810e-1 5.203871903344e-1 2.033945464907e-1 5.179414794954e-1 4.804606625912e-2 3.470756001401e-2 9.614363282929e-3 3.600130886172e-2 4.785687431071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992731665669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625166182429e-1 5.307834529389e-1 4.151873869047e-1 7.201664231351e-1 4.256438231330e-1 5.317614045669e-1 2.014600542129e-1 5.316312312678e-1 4.844235203931e-2 3.343126538109e-2 6.832582871667e-3 3.632172113476e-2 4.855334984016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981669630316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592604514289e-1 5.307321106440e-1 4.118499625831e-1 7.088518027277e-1 4.282541029640e-1 5.360127507322e-1 2.078653951183e-1 5.294850407426e-1 4.778473584707e-2 3.390358852960e-2 4.025381775591e-3 3.519998219652e-2 4.844432502617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957420091033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.151159095616e-1 5.852352012510e-1 4.263020123945e-1 6.548819262218e-1 4.161636892119e-1 5.251252602001e-1 2.044651330664e-1 5.414172789447e-1 4.728403185681e-2 3.741857600443e-2 1.948620982698e-2 3.616256579491e-2 4.836229669741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023481165719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.316546803187e-1 5.407745580936e-1 4.587254752270e-1 7.276399222209e-1 4.442796609404e-1 5.176822507147e-1 2.168779051493e-1 5.100540170256e-1 5.067383777371e-2 3.625623250743e-2 7.822008701762e-3 3.424970289342e-2 4.679091415242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985407249327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594370316010e-1 5.280305469298e-1 4.485400699376e-1 7.039765194813e-1 4.158583870222e-1 5.249116922556e-1 2.112646649199e-1 5.255035203123e-1 4.955605809993e-2 3.444281812040e-2 5.987931941448e-3 3.179279704914e-2 4.610521165640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983032780915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821539516845e-1 5.189441239833e-1 4.318330291409e-1 7.512431703115e-1 4.359092923300e-1 5.113437078203e-1 1.723863620271e-1 5.159111299528e-1 4.677717454157e-2 3.312198898730e-2 2.100270668305e-3 3.317658944852e-2 4.813199001865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993695021019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871515334872e-1 5.174890385294e-1 4.787472947930e-1 7.297911917026e-1 4.363148478672e-1 4.871704671232e-1 1.915352311793e-1 5.039867262925e-1 4.718213319827e-2 2.974779283354e-2 6.262962301083e-3 3.259179208997e-2 4.572400962137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989910569180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877502704207e-1 5.168144367509e-1 4.431460421543e-1 7.228635818468e-1 4.304334096552e-1 5.133169914201e-1 1.923997908813e-1 5.126897949958e-1 4.839926862341e-2 3.508293168937e-2 6.815260759458e-3 3.350832592895e-2 4.669046405366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988388566197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711611058633e-1 5.224430033213e-1 4.234372574772e-1 7.459201610613e-1 4.392956568722e-1 5.299613036982e-1 1.792278624216e-1 5.102892203152e-1 4.972820539195e-2 3.554859613788e-2 1.756470435912e-3 3.269932928916e-2 4.692039391124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997870435757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849655404317e-1 5.149256978981e-1 4.704340277677e-1 7.320351307244e-1 4.493886368978e-1 4.899229503496e-1 1.961740756467e-1 4.989909812290e-1 4.677975038856e-2 3.053296485268e-2 6.620111546166e-3 3.191199726555e-2 4.518857075866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989255785360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634721715347e-1 5.320254327420e-1 4.490932383976e-1 7.162279515034e-1 4.342777314699e-1 5.084515556713e-1 1.994357435827e-1 5.148448508201e-1 4.714782898006e-2 3.397296619091e-2 8.659713992659e-3 3.445883554970e-2 4.718776492538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984268258903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775875342529e-1 5.218447534823e-1 4.425125270311e-1 7.230599477625e-1 4.445357356203e-1 5.083127394182e-1 1.921440320052e-1 5.097836621055e-1 4.654598531760e-2 3.242610290635e-2 5.589030072021e-3 3.195599030022e-2 4.797021862851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981041635005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783477524684e-1 5.212565820325e-1 4.311184805734e-1 7.479962518710e-1 4.328012564523e-1 5.205351994174e-1 1.734834042686e-1 5.118819269951e-1 4.881774088614e-2 3.391924141849e-2 1.757285503404e-3 3.232576381177e-2 4.680074930634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984335754419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897163989568e-1 5.158303104884e-1 4.350972936642e-1 7.600722943312e-1 4.547751666496e-1 5.035852174539e-1 1.649694527757e-1 5.002304489115e-1 4.617271558906e-2 3.209527263186e-2 1.955011182876e-3 3.207947132687e-2 4.775670045741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935783638555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.190731902186e-1 5.744878972951e-1 4.120273727639e-1 6.494315093697e-1 4.088323647510e-1 5.383272247618e-1 2.152587172782e-1 5.333643917520e-1 4.856466734040e-2 3.488526447073e-2 1.859150313925e-2 3.622263262216e-2 4.671690279225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980175125897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037939239577e-1 5.793677053170e-1 4.391853562476e-1 6.748745852875e-1 4.128812694600e-1 5.321885550527e-1 2.174972168948e-1 5.341465210278e-1 4.911083720354e-2 3.742478176697e-2 1.651821323376e-2 3.525697063175e-2 4.792918981544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993632465954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684518033288e-1 5.231677666897e-1 4.352281744249e-1 7.034783848352e-1 4.318586257040e-1 5.306678324919e-1 2.158746059199e-1 5.144941259149e-1 5.033877708646e-2 3.521085681717e-2 7.577124738941e-3 3.195782939471e-2 4.532655860716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984004066789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891457881733e-1 5.155421574463e-1 4.380843220723e-1 7.576548110085e-1 4.430956107572e-1 5.016770698902e-1 1.661276508417e-1 5.111644019519e-1 4.583627656437e-2 3.199953530863e-2 2.023196316015e-3 3.316266267868e-2 4.849058378034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987272965356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934228754505e-1 5.127642889627e-1 4.833040304089e-1 7.521412280356e-1 4.329368277285e-1 4.792188726579e-1 1.755604299130e-1 4.998652218888e-1 4.606801141307e-2 2.842297668747e-2 5.557211409933e-3 3.212387412377e-2 4.588711667570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992165190985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974779072234e-1 5.120695641717e-1 4.570994035911e-1 7.420889392033e-1 4.440853400436e-1 4.979818374381e-1 1.794723165439e-1 4.990445255952e-1 4.717089377217e-2 3.149094341102e-2 5.621890942278e-3 3.195054688018e-2 4.661108216877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989113046500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814553261344e-1 5.188896927786e-1 4.402040486131e-1 7.466612628873e-1 4.378378954386e-1 5.156556512864e-1 1.723351035484e-1 5.113098155023e-1 4.862254498737e-2 3.372539966603e-2 1.673523335790e-3 3.369015699154e-2 4.705262532990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003511827664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916212518334e-1 5.095587188640e-1 4.766122155319e-1 7.450743611163e-1 4.473358279396e-1 4.833853294064e-1 1.951595318216e-1 4.958361211738e-1 4.635302998308e-2 2.985735979546e-2 6.393461101583e-3 3.145122600580e-2 4.487339309128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931096882235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.111788872026e-1 5.840389856044e-1 4.173696169519e-1 6.432922500734e-1 4.036743530480e-1 5.350088759847e-1 2.103974376842e-1 5.377542874369e-1 4.846745917027e-2 3.580605711555e-2 1.988372133891e-2 3.688268734460e-2 4.734226327926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992850275081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940718399399e-1 5.133806263541e-1 4.540645063775e-1 7.328788912628e-1 4.353404185356e-1 5.024146488649e-1 1.854634178077e-1 5.090998208640e-1 4.709367527804e-2 3.250967701450e-2 6.065259228428e-3 3.279540581631e-2 4.767208773684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985774432102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730888346078e-1 5.230103239766e-1 4.287011562536e-1 7.432749720332e-1 4.364934481537e-1 5.243271940163e-1 1.791382352340e-1 5.124710297123e-1 4.904511580717e-2 3.426119857637e-2 1.693002785526e-3 3.365099307998e-2 4.661892786526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985915220385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756350849818e-1 5.209898205023e-1 4.336092113555e-1 7.481995657744e-1 4.349975583066e-1 5.128098643284e-1 1.790023953018e-1 5.176985470394e-1 4.678692010032e-2 3.265225024358e-2 2.039248598026e-3 3.296862328801e-2 4.852613056504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990539083165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698797196319e-1 5.268638472611e-1 4.474805914644e-1 7.175113500234e-1 4.321415045631e-1 5.128539263459e-1 1.974738304617e-1 5.161191260629e-1 4.800170303016e-2 3.463426764915e-2 6.785563320819e-3 3.401214149686e-2 4.678151185426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985777061947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.249032374532e-1 5.635573375228e-1 4.475409272173e-1 6.941815848637e-1 4.263510132624e-1 5.181551958576e-1 2.073591830386e-1 5.231346002477e-1 4.839243641318e-2 3.520288394168e-2 1.415130501161e-2 3.503285740064e-2 4.781449971727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992417760465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767750902223e-1 5.212770859962e-1 4.477326712737e-1 7.097232873532e-1 4.363820956305e-1 5.149768223389e-1 2.029983286977e-1 5.144487411056e-1 4.851616592450e-2 3.387570525647e-2 6.564436116616e-3 3.320909389079e-2 4.593823665890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987601359261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843622670334e-1 5.153548087355e-1 4.402579374751e-1 7.689925217133e-1 4.443133847531e-1 4.997982318242e-1 1.696223150267e-1 5.048690692866e-1 4.654113513573e-2 3.128898581436e-2 2.240902600790e-3 3.261639867660e-2 4.734340118589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993403400890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657971255037e-1 5.264666918058e-1 4.578877563689e-1 7.354507167391e-1 4.395860943502e-1 5.069266994315e-1 1.929764517084e-1 5.057337412122e-1 4.784286102146e-2 3.059152634051e-2 5.519982309686e-3 3.235386248756e-2 4.626989161150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984247429592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890398353366e-1 5.167102620985e-1 4.432196811786e-1 7.403586669996e-1 4.500626097188e-1 5.006639079421e-1 1.803958811830e-1 5.036228080607e-1 4.627485677300e-2 3.124543532182e-2 4.810806722868e-3 3.101861549411e-2 4.682406276227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988702229692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763337932483e-1 5.215924782980e-1 4.471145463837e-1 7.483805722578e-1 4.335139848954e-1 5.066931095021e-1 1.747058061961e-1 5.152327578035e-1 4.723158270136e-2 3.241965385166e-2 1.959360523946e-3 3.599766019851e-2 4.752692383193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011275968974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837797457305e-1 5.123105813874e-1 4.385104634677e-1 7.495041130515e-1 4.575202101357e-1 4.966025626561e-1 1.920955480025e-1 5.159037659515e-1 4.542368518643e-2 3.123038925435e-2 4.048363376810e-3 3.528113697205e-2 4.906540380172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977317198013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654653781104e-1 5.276418658612e-1 4.215964506435e-1 7.028899202845e-1 4.184755304179e-1 5.295445869206e-1 2.085997882754e-1 5.331640791532e-1 4.686175923497e-2 3.484390438787e-2 5.473062564374e-3 3.469808704127e-2 4.806278511785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987868322327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599483851544e-1 5.288231136280e-1 4.288489395562e-1 7.278865550436e-1 4.191809884255e-1 5.233945578369e-1 1.961878659015e-1 5.359161756051e-1 4.779169311400e-2 3.307189202038e-2 3.188171054175e-3 3.424444030573e-2 4.938554468194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987365355854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697549318272e-1 5.225110932814e-1 4.335797398168e-1 7.485918452605e-1 4.338684179089e-1 5.244732229183e-1 1.787778194211e-1 5.087842045405e-1 4.997171841477e-2 3.523240070693e-2 1.731230186530e-3 3.393908076491e-2 4.614965080607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987345826566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025417655798e-1 5.100810712219e-1 4.494731199392e-1 7.688439120820e-1 4.553406108123e-1 4.824865930104e-1 1.572995117762e-1 5.021857269297e-1 4.417264763209e-2 3.046321032609e-2 2.125649724886e-3 3.343820085300e-2 4.889380667891e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.231860490556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.946000043944e0 -7.493792430780e-3 1.665661443364e0 1.220396758120e0 1.736798355306e0 -1.277005697249e-1 -6.698423827609e-2 -1.459799426132e-1 8.830100559935e-4 3.305271140757e-3 4.447718302338e-3 2.029189698028e-3 4.972436697667e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.236399044787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.031190101311e0 -6.263138902870e-2 1.613417668803e0 1.430697409227e0 1.580967842837e0 -1.375271327548e-1 -9.052036434020e-2 -1.354105001674e-1 3.899636284254e-4 1.554155227060e-3 1.700104811694e-3 1.951393536383e-3 6.197916960229e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.263955153552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.028892185906e0 -5.959219033741e-2 1.624772848495e0 1.421811357811e0 1.591267081622e0 -1.350817448232e-1 -8.460884669088e-2 -1.295305536861e-1 4.355822038290e-4 1.582551478356e-3 1.664098975016e-3 1.815802459348e-3 5.269801390085e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.213298050434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.972315150533e0 -1.831320646572e-2 1.584097529231e0 1.411202255805e0 1.585270488065e0 -1.233038565477e-1 -8.344001940648e-2 -1.226960564296e-1 7.147633930658e-4 2.535251128949e-3 1.415962621814e-3 2.827249185901e-3 6.725393195748e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.184181205366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.023349527720e0 -5.498111854382e-2 1.554068181055e0 1.436588913545e0 1.562658029893e0 -1.281964051443e-1 -8.632681440089e-2 -1.283152982489e-1 4.771676505634e-4 1.899035834839e-3 6.797666164387e-4 1.839864759438e-3 4.403546296388e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.265517338879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.007753578238e0 -4.412544798157e-2 1.590679290938e0 1.486681382819e0 1.574629686443e0 -1.329300262353e-1 -9.252095139643e-2 -1.307590370437e-1 5.205576923951e-4 2.252658561298e-3 6.137625865712e-4 2.172657420853e-3 5.492268366902e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.168824126761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.596816985852e0 1.958624934025e-1 1.471133716917e0 1.245612124447e0 1.755329537130e0 -3.143069286900e-2 -2.206089239191e-2 -7.728753227321e-2 4.452609068978e-3 1.160683150904e-2 7.794198160242e-3 7.786361443124e-3 3.208386364000e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.187253311346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.661414918842e0 1.605938354489e-1 1.797472681389e0 1.341015510413e0 1.392468679179e0 -1.016840704120e-1 -6.285300654594e-2 -3.437869806246e-2 3.467915996478e-3 8.497813131396e-3 6.380010506142e-3 1.134688216323e-2 3.510839297274e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.133855835901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.536266680305e0 2.299085312148e-1 1.442174876641e0 1.211531501357e0 1.742191273853e0 -1.509219101202e-3 -2.536364800865e-3 -6.231127993020e-2 5.034789153610e-3 1.246529858809e-2 9.064694611811e-3 7.910951506736e-3 3.664102502386e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.201358635576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.721057026144e0 1.322860420144e-1 1.736232475755e0 1.561418967749e0 1.276625303612e0 -1.011414520079e-1 -1.224983935786e-1 -3.379381434103e-2 3.171439636319e-3 9.136191096823e-3 3.865662209629e-3 1.182207296334e-2 3.177114322341e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.202122335131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.704375110930e0 1.385561586763e-1 1.710510563163e0 1.412411482538e0 1.442632332927e0 -1.001731051631e-1 -8.495698534492e-2 -5.283794705413e-2 3.224351894081e-3 8.885631702283e-3 5.375542502846e-3 1.075546574012e-2 3.363732619348e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.144104665648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.563080377516e0 2.171486701678e-1 1.783247871166e0 1.062709879052e0 1.552461772195e0 -7.024503905034e-2 2.709947280175e-2 -2.616422720763e-2 3.289946595033e-3 7.868571053202e-3 8.921196351615e-3 1.048877148299e-2 4.197403525040e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.899592747890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.079794505573e0 4.660309560470e-1 1.557790278924e0 1.206936313633e0 1.137275091681e0 7.487538439260e-2 8.804465673210e-2 2.240332520591e-1 8.272998420121e-3 1.092988519708e-2 2.135960911522e-2 1.483922209512e-2 9.410594021056e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.012850370102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.265675305185e0 3.733237853958e-1 1.656038703157e0 1.164093414726e0 1.348171661511e0 -5.155846256164e-3 6.698879685355e-2 9.376389267059e-2 5.121591873404e-3 1.083269564736e-2 1.384055923847e-2 1.389516386889e-2 6.260646231700e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.239410554660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.811220945116e0 7.847920308294e-2 1.623171632811e0 1.414085438948e0 1.591344237342e0 -1.024179796513e-1 -9.929469279479e-2 -1.010566927526e-1 2.080031820030e-3 6.401559710583e-3 4.514725787063e-3 8.348324933636e-3 2.533820307628e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.231188255627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.830396971166e0 6.671612477559e-2 1.664771208756e0 1.377057292748e0 1.576116197741e0 -1.110529587898e-1 -9.365023887022e-2 -1.017263565630e-1 2.363505362217e-3 7.720717686727e-3 4.613125170572e-3 6.017126848359e-3 1.845539595207e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227286780851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.837765630004e0 6.500864356022e-2 1.576737538063e0 1.447762528287e0 1.582875286789e0 -1.011589566663e-1 -1.036826569327e-1 -9.963743545865e-2 2.299430598087e-3 7.581154193690e-3 3.496371106557e-3 6.277645006058e-3 1.961602300542e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.124316800009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.492993254726e0 2.520920511566e-1 1.709662286827e0 1.154879306212e0 1.491645403451e0 -4.845608917100e-2 2.174133972007e-2 9.367820310522e-3 4.100989133109e-3 8.812668807452e-3 1.099839893320e-2 1.143097672166e-2 5.048393181146e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="6.833115246111e-2" y3="-4.852274790860e-2" z3="-9.733687299615e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.072421127295e0" y3="6.511843811657e-1" z3="-2.169304604112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.072708647801e0" y3="2.097643693737e0" z3="-2.722034921266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117687694394e-1" y3="2.805192088258e0" z3="2.719674965905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.551572917475e0" y3="-8.586833343930e-2" z3="3.139663305681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296053307549e0" y3="6.574345514129e-1" z3="2.364470984308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.372899571810e0" y3="2.063053993814e0" z3="2.649837093979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.554021511751e0" y3="2.842268563175e0" z3="2.718698680820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945514093343e0" y3="-3.812135847559e-2" z3="-1.497749595181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.735898314533e0" y3="7.067474405896e-1" z3="2.301438278611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.765812927882e0" y3="2.100881658906e0" z3="2.007450470934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.998867414295e0" y3="2.885798320329e0" z3="2.533033307350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410530502392e0" y3="-4.628850732916e-2" z3="-1.014401567900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208581113593e0" y3="6.715394817443e-1" z3="-2.436338293893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195801276480e0" y3="2.159058865877e0" z3="6.673527492538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429482244663e0" y3="2.826837516856e0" z3="3.327684425610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.885355951048e0" y3="-8.121026104387e-2" z3="3.205296108463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661794939097e0" y3="6.717373310615e-1" z3="2.009772979908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.706963562335e0" y3="2.078169688873e0" z3="2.859373523380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883206614646e0" y3="2.830093095609e0" z3="1.990587428168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228476826586e1" y3="-5.151467529496e-2" z3="2.461247656684e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108459756237e1" y3="6.666816037995e-1" z3="2.544476037793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106715798953e1" y3="2.060426979665e0" z3="2.277335655650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229580146884e1" y3="2.840837665237e0" z3="3.053342978759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472841260083e1" y3="-5.521372058937e-3" z3="-2.908074805880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351651157730e1" y3="6.995573878150e-1" z3="3.509623650154e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347957417513e1" y3="2.125091015612e0" z3="2.276896573225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466136592140e1" y3="2.897763106850e0" z3="2.402613502144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721218505744e1" y3="8.761023270007e-2" z3="5.847318449224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603217807417e1" y3="7.509570168481e-1" z3="7.934128530760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594797056302e1" y3="2.203204270757e0" z3="3.224597600432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716980094346e1" y3="2.860285081188e0" z3="1.870033283471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972000733528e1" y3="-2.145583690895e-2" z3="-3.281151116081e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854120526160e1" y3="7.494754180548e-1" z3="2.364152593965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842416473228e1" y3="2.128704548005e0" z3="2.215107174475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959477684401e1" y3="2.973651174436e0" z3="4.006040205538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.307103151642e-3" y3="4.212482585880e0" z3="1.100396740103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241421645057e0" y3="4.979487607652e0" z3="9.817814778620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208873072913e0" y3="6.402123607226e0" z3="2.039818542838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.140797642452e-2" y3="7.123969539765e0" z3="-5.330522180950e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463114347147e0" y3="4.260583532566e0" z3="8.370781035858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240571024806e0" y3="4.948671131469e0" z3="-2.336901847005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250654740003e0" y3="6.391552472551e0" z3="9.536188300583e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.423569496958e0" y3="7.093683735325e0" z3="3.035596475512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.875652957852e0" y3="4.309895677584e0" z3="2.359096083897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.659307918767e0" y3="4.989396925379e0" z3="2.262528275134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681446181226e0" y3="6.381892952523e0" z3="2.432700536477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926458948003e0" y3="7.071626761572e0" z3="3.161802059538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380527005123e0" y3="4.215667567872e0" z3="1.494830872033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122038523088e0" y3="4.989387144716e0" z3="1.241271453055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129636683957e0" y3="6.422667680392e0" z3="4.040955888191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372805553829e0" y3="7.109478301797e0" z3="2.556086559307e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831811869124e0" y3="4.222956744145e0" z3="3.334844593958e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597335889457e0" y3="4.932456529165e0" z3="-2.827323787317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612151322203e0" y3="6.376981261927e0" z3="-6.641793269737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806228840396e0" y3="7.042819842873e0" z3="3.375696153548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225485163483e1" y3="4.219532255520e0" z3="2.129429637995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105881125482e1" y3="4.933123818501e0" z3="1.811682091503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106914704902e1" y3="6.333774765296e0" z3="2.221982764995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228016518199e1" y3="7.091981233188e0" z3="2.334223529036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472146008513e1" y3="4.308397880761e0" z3="2.358869852543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344497337187e1" y3="5.009891831226e0" z3="1.954020400595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348070574503e1" y3="6.400709735756e0" z3="4.263511334567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476833302014e1" y3="7.085653129937e0" z3="1.369014079718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717806106393e1" y3="4.282913686400e0" z3="-1.747523641723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599918827933e1" y3="4.964219199170e0" z3="-2.581327730786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598098782950e1" y3="6.393418591390e0" z3="-4.650758601669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718687574326e1" y3="7.240931448424e0" z3="1.315653127915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958685136804e1" y3="4.357757495696e0" z3="2.333277851526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841038536978e1" y3="5.059036703221e0" z3="1.794351227841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847326861309e1" y3="6.515295648161e0" z3="4.951940567786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970556886434e1" y3="7.138246387348e0" z3="2.782360290678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.061497886643e-2" y3="8.481454833477e0" z3="3.036832186494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235186691206e0" y3="9.241685271251e0" z3="2.429038498431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248209431704e0" y3="1.065925856688e1" z3="1.997422378406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.146127043123e-2" y3="1.141838679424e1" z3="2.506013511648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463594951264e0" y3="8.527963291843e0" z3="4.867634598737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.155524248718e0" y3="9.246849743170e0" z3="-7.312336377330e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.171739365258e0" y3="1.070201856275e1" z3="1.964342654820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.416648088869e0" y3="1.137528452800e1" z3="2.058241464890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893247949694e0" y3="8.507398662725e0" z3="4.726660009101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.665212231685e0" y3="9.270369615007e0" z3="3.330984253931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678587030575e0" y3="1.065741238565e1" z3="-3.282164836473e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912386242158e0" y3="1.137921946634e1" z3="-2.185731927081e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412771869004e0" y3="8.481784146057e0" z3="3.261703950381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210846867496e0" y3="9.271066968191e0" z3="7.244766668715e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127981054003e0" y3="1.073235170875e1" z3="3.210745075215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386727783593e0" y3="1.143655273868e1" z3="2.146692983028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.901815900336e0" y3="8.488182895476e0" z3="3.444735799718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634263911684e0" y3="9.227528695969e0" z3="9.690751229365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591218642004e0" y3="1.067154707008e1" z3="1.996148116520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821246828571e0" y3="1.135855182857e1" z3="4.896381271192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232409264831e1" y3="8.521943600012e0" z3="1.475666713838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112490891554e1" y3="9.258874059458e0" z3="3.037080515209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107761351469e1" y3="1.066510012587e1" z3="-4.400976545423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229401311826e1" y3="1.140292460959e1" z3="-4.229142975725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480915243221e1" y3="8.493502625574e0" z3="2.840037404048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359435798640e1" y3="9.256905106929e0" z3="2.869929989996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357379215007e1" y3="1.068761914896e1" z3="2.012888636450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480328627999e1" y3="1.146253673717e1" z3="2.509602060134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721898691751e1" y3="8.607722414915e0" z3="3.198757154993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596836289134e1" y3="9.285927594684e0" z3="2.216711210345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596887619519e1" y3="1.071287078932e1" z3="1.645553144658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720696581597e1" y3="1.137746797931e1" z3="2.713460933360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964972351461e1" y3="8.514062515079e0" z3="2.052827904625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842939605451e1" y3="9.259461605402e0" z3="1.762807052507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842275247254e1" y3="1.065283294644e1" z3="-2.086554948456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964656047994e1" y3="1.135368988974e1" z3="-2.403939769759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.764091048951e-2" y3="1.283049158419e1" z3="4.084323667510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246060394837e0" y3="1.352681902048e1" z3="2.906233309639e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254899754088e0" y3="1.492338062297e1" z3="1.972866712071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.165304009678e-2" y3="1.561372053691e1" z3="2.957592745981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443061563149e0" y3="1.278057698882e1" z3="2.111001837802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219329413731e0" y3="1.351657654288e1" z3="2.056467676025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223429887506e0" y3="1.493026050762e1" z3="1.376910845649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449507010586e0" y3="1.562881700951e1" z3="2.709668295175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916533573124e0" y3="1.283220234622e1" z3="-1.074907482529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691012673086e0" y3="1.352293299652e1" z3="2.676370132488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672651752216e0" y3="1.493372876772e1" z3="3.611532866715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917715245371e0" y3="1.561325245270e1" z3="2.765651823516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369398247358e0" y3="1.284715040260e1" z3="2.579393676053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151064442653e0" y3="1.353270979932e1" z3="-1.521177854503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129476324767e0" y3="1.492507709108e1" z3="1.761810590517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.353880440423e0" y3="1.560280594024e1" z3="3.065156334918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823150504718e0" y3="1.278257717466e1" z3="2.501886737429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580371621680e0" y3="1.352236451661e1" z3="2.217491204046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590694146684e0" y3="1.492662049157e1" z3="3.382361972700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814478986395e0" y3="1.562140275229e1" z3="2.589480414068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229440461692e1" y3="1.281385348064e1" z3="-5.487001133745e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103237125100e1" y3="1.351314212816e1" z3="2.603635547082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103553454820e1" y3="1.493203741227e1" z3="3.183389810131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227939612880e1" y3="1.560114447171e1" z3="2.863859427091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477371149489e1" y3="1.286126839727e1" z3="3.450040870449e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351891931423e1" y3="1.353703984566e1" z3="-1.923887133886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350809835038e1" y3="1.491757331374e1" z3="1.809830063288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475060080884e1" y3="1.561542805218e1" z3="2.658624268898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720799992559e1" y3="1.279629204693e1" z3="2.214995529361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600186002682e1" y3="1.354068716911e1" z3="1.850115180593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599233201892e1" y3="1.493946089483e1" z3="3.299328623507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720198377932e1" y3="1.562559346677e1" z3="2.776922122714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965301108657e1" y3="1.280678184637e1" z3="-9.474349552006e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843310878336e1" y3="1.352015043927e1" z3="2.796035303447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840778593412e1" y3="1.493200505819e1" z3="3.272684769033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963681470190e1" y3="1.561934359476e1" z3="2.432968402437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.895477819544e-2" y3="1.701297982258e1" z3="1.963463219168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262165090803e0" y3="1.768336153165e1" z3="3.244303650576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231564125565e0" y3="1.911833197518e1" z3="5.303847348510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.634101298685e-2" y3="1.981009134650e1" z3="-2.649367614426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.434882122884e0" y3="1.697611977290e1" z3="1.807287851237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207276277243e0" y3="1.767874914689e1" z3="-1.134875754865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241898938782e0" y3="1.908138848192e1" z3="-3.764606195780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464971971552e0" y3="1.979595249182e1" z3="1.099172634936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.881269290477e0" y3="1.700787584078e1" z3="2.941280441623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658908547751e0" y3="1.767011379137e1" z3="2.660266009678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694358049511e0" y3="1.909979145204e1" z3="-4.982920645748e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926086644306e0" y3="1.981670666730e1" z3="-4.055162356490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360918643567e0" y3="1.698654121637e1" z3="2.067969924663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114574727732e0" y3="1.765685221846e1" z3="2.805627034392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144286339936e0" y3="1.909594076709e1" z3="1.542319059382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370523893477e0" y3="1.979354170994e1" z3="-4.910756496423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822465240760e0" y3="1.697999929648e1" z3="2.136047256184e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585580434947e0" y3="1.766981004015e1" z3="-1.822643515200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595822508731e0" y3="1.908515054626e1" z3="-4.869744328061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840710529089e0" y3="1.979274889797e1" z3="1.960559810610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228790849608e1" y3="1.698334507803e1" z3="2.005673887365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105648608315e1" y3="1.766490262376e1" z3="-1.939166280848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106845515321e1" y3="1.908040058423e1" z3="-5.666298114214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229538295328e1" y3="1.979454814508e1" z3="-4.542094721116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478024503236e1" y3="1.701493146650e1" z3="2.763887880641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353799981511e1" y3="1.769023524310e1" z3="2.761536053829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354311562924e1" y3="1.910734158301e1" z3="1.498686402007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476035058594e1" y3="1.983762781608e1" z3="-5.971436185450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719333759528e1" y3="1.698626838530e1" z3="1.004184124860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862933751e1" y3="1.770894197077e1" z3="3.128746867890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599224579335e1" y3="1.912281809222e1" z3="-3.993166425878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721506902126e1" y3="1.982522216028e1" z3="-1.241951703506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963069453831e1" y3="1.701031429361e1" z3="2.115720555209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841437457198e1" y3="1.767047874689e1" z3="1.466152130338e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841690396634e1" y3="1.911160704162e1" z3="-1.457042392686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966482174960e1" y3="1.986262936340e1" z3="-3.261444906121e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.759051642255e-1" y3="1.629324184619e1" z3="-1.803080764279e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.410575079781e0" y3="1.690557179164e1" z3="-1.924643789611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307438896840e1" y3="1.682765209101e1" z3="-1.936008023386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.174063111523e0" y3="1.437067434606e1" z3="-1.767655896716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013931115746e1" y3="1.431897021000e1" z3="-1.877815214839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704608560359e1" y3="1.413767813531e1" z3="-1.845750587142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903631203842e-1" y3="9.848299990539e0" z3="-1.270327724280e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.030231875928e0" y3="9.494724794621e0" z3="-1.331387234269e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396104098843e1" y3="9.856543507009e0" z3="-1.235824529809e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692627311983e0" y3="8.110475418927e0" z3="-1.393299427136e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.073542957656e1" y3="8.196182420646e0" z3="-1.366526991672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.792722831406e1" y3="7.113563001413e0" z3="-1.264448219930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.762161101428e0" y3="2.615051815375e0" z3="-1.053249242698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.645124552239e0" y3="2.661180605843e0" z3="-1.172658219114e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367581751673e1" y3="3.055949977366e0" z3="-1.448809790685e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.987490945446e0" y3="1.326785440337e0" z3="-1.443505117648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.438471808370e0" y3="1.268406177259e0" z3="-1.500818847942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.668648396419e1" y3="5.924888643344e-1" z3="-1.191896836906e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0683,-.0485,-.001;-1.0724,.6512,-.0217;-1.0727,2.0976,-.0272;.1118,2.8052,.272;2.5516,-.0859,.314;1.2961,.6574,.2364;1.3729,2.0631,.265;2.554,2.8423,.2719;4.9455,-.0381,-.015;3.7359,.7067,.2301;3.7658,2.1009,.2007;4.9989,2.8858,.0253;7.4105,-.0463,-.0101;6.2086,.6715,-.0244;6.1958,2.1591,.0667;7.4295,2.8268,.3328;9.8854,-.0812,.3205;8.6618,.6717,.201;8.707,2.0782,.2859;9.8832,2.8301,.1991;12.2848,-.0515,.0025;11.0846,.6667,.2544;11.0672,2.0604,.2277;12.2958,2.8408,.3053;14.7284,-.0055,-.0291;13.5165,.6996,.0004;13.4796,2.1251,.2277;14.6614,2.8978,.2403;17.2122,.0876,.0585;16.0322,.751,.0793;15.948,2.2032,.3225;17.1698,2.8603,.187;19.72,-.0215,-.0033;18.5412,.7495,.2364;18.4242,2.1287,.2215;19.5948,2.9737,.0401;-.0053,4.2125,.11;-1.2414,4.9795,.0982;-1.2089,6.4021,.0204;.0114,7.124,-.0053;2.4631,4.2606,.0084;1.2406,4.9487,-.0234;1.2507,6.3916,.0095;2.4236,7.0937,.3036;4.8757,4.3099,.2359;3.6593,4.9894,.0226;3.6814,6.3819,.2433;4.9265,7.0716,.3162;7.3805,4.2157,.1495;6.122,4.9894,.1241;6.1296,6.4227,.0404;7.3728,7.1095,.0026;9.8318,4.223,.0033;8.5973,4.9325,-.0283;8.6122,6.377,-.0066;9.8062,7.0428,.3376;12.2549,4.2195,.2129;11.0588,4.9331,.0181;11.0691,6.3338,.2222;12.2802,7.092,.2334;14.7215,4.3084,.2359;13.445,5.0099,.1954;13.4807,6.4007,.0426;14.7683,7.0857,.0137;17.1781,4.2829,-.0175;15.9992,4.9642,-.0258;15.981,6.3934,-.0465;17.1869,7.2409,.1316;19.5869,4.3578,.2333;18.4104,5.059,.0179;18.4733,6.5153,.0495;19.7056,7.1382,.2782;-.0606,8.4815,.3037;-1.2352,9.2417,.2429;-1.2482,10.6593,.1997;-.0515,11.4184,.2506;2.4636,8.528,.0487;1.1555,9.2468,-.0073;1.1717,10.702,.1964;2.4166,11.3753,.0021;4.8932,8.5074,.0473;3.6652,9.2704,.3331;3.6786,10.6574,-.0033;4.9124,11.3792,-.0002;7.4128,8.4818,.3262;6.2108,9.2711,.0007;6.128,10.7324,.3211;7.3867,11.4366,.2147;9.9018,8.4882,.0344;8.6343,9.2275,.0969;8.5912,10.6715,.1996;9.8212,11.3586,.049;12.3241,8.5219,.1476;11.1249,9.2589,.3037;11.0776,10.6651,-.0044;12.294,11.4029,-.0423;14.8092,8.4935,.284;13.5944,9.2569,.0287;13.5738,10.6876,.2013;14.8033,11.4625,.251;17.219,8.6077,.3199;15.9684,9.2859,.2217;15.9689,10.7129,.1646;17.207,11.3775,.0271;19.6497,8.5141,.2053;18.4294,9.2595,.1763;18.4228,10.6528,-.0209;19.6466,11.3537,-.024;-.0176,12.8305,.0408;-1.2461,13.5268,.0029;-1.2549,14.9234,.1973;-.0217,15.6137,.0296;2.4431,12.7806,.2111;1.2193,13.5166,.2056;1.2234,14.9303,.1377;2.4495,15.6288,.271;4.9165,12.8322,-.0107;3.691,13.5229,.2676;3.6727,14.9337,.3612;4.9177,15.6133,.2766;7.3694,12.8472,.0258;6.1511,13.5327,-.0152;6.1295,14.9251,.1762;7.3539,15.6028,.3065;9.8232,12.7826,.2502;8.5804,13.5224,.2217;8.5907,14.9266,.3382;9.8145,15.6214,.2589;12.2944,12.8139,-.0055;11.0324,13.5131,.2604;11.0355,14.932,.3183;12.2794,15.6011,.2864;14.7737,12.8613,.0003;13.5189,13.537,-.0192;13.5081,14.9176,.181;14.7506,15.6154,.2659;17.208,12.7963,.2215;16.0019,13.5407,.185;15.9923,14.9395,.3299;17.202,15.6256,.2777;19.653,12.8068,-.0009;18.4331,13.5202,.2796;18.4078,14.932,.3273;19.6368,15.6193,.2433;-.019,17.013,.1963;-1.2622,17.6834,.3244;-1.2316,19.1183,.053;.0163,19.8101,-.0265;2.4349,16.9761,.0181;1.2073,17.6787,-.0113;1.2419,19.0814,-.0376;2.465,19.796,.011;4.8813,17.0079,.2941;3.6589,17.6701,.0266;3.6944,19.0998,-.0498;4.9261,19.8167,-.0406;7.3609,16.9865,.2068;6.1146,17.6569,.2806;6.1443,19.0959,.0154;7.3705,19.7935,-.0491;9.8225,16.98,.0021;8.5856,17.6698,-.0182;8.5958,19.0852,-.0487;9.8407,19.7927,.0196;12.2879,16.9833,.2006;11.0565,17.6649,-.0194;11.0685,19.0804,-.0567;12.2954,19.7945,-.0454;14.7802,17.0149,.2764;13.538,17.6902,.2762;13.5431,19.1073,.015;14.7604,19.8376,-.0597;17.1933,16.9863,.01;15.9886,17.7089,.0313;15.9922,19.1228,-.0399;17.2151,19.8252,-.0124;19.6307,17.0103,.2116;18.4144,17.6705,.0015;18.4169,19.1116,-.0146;19.6648,19.8626,-.0326;-.3759,16.2932,-1.8031;6.4106,16.9056,-1.9246;13.0744,16.8277,-1.936;2.1741,14.3707,-1.7677;10.1393,14.319,-1.8778;17.0461,14.1377,-1.8458;.6904,9.8483,-1.2703;7.0302,9.4947,-1.3314;13.961,9.8565,-1.2358;3.6926,8.1105,-1.3933;10.7354,8.1962,-1.3665;17.9272,7.1136,-1.2644;-1.7622,2.6151,-1.0532;5.6451,2.6612,-1.1727;13.6758,3.0559,-1.4488;1.9875,1.3268,-1.4435;9.4385,1.2684,-1.5008;16.6865,.5925,-1.1919;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="28">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="6.833115246111e-2" y3="-4.852274790860e-2" z3="-9.733687299615e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.072421127295e0" y3="6.511843811657e-1" z3="-2.169304604112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.072708647801e0" y3="2.097643693737e0" z3="-2.722034921266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.117687694394e-1" y3="2.805192088258e0" z3="2.719674965905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.551572917475e0" y3="-8.586833343930e-2" z3="3.139663305681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296053307549e0" y3="6.574345514129e-1" z3="2.364470984308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.372899571810e0" y3="2.063053993814e0" z3="2.649837093979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.554021511751e0" y3="2.842268563175e0" z3="2.718698680820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945514093343e0" y3="-3.812135847559e-2" z3="-1.497749595181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.735898314533e0" y3="7.067474405896e-1" z3="2.301438278611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.765812927882e0" y3="2.100881658906e0" z3="2.007450470934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.998867414295e0" y3="2.885798320329e0" z3="2.533033307350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410530502392e0" y3="-4.628850732916e-2" z3="-1.014401567900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208581113593e0" y3="6.715394817443e-1" z3="-2.436338293893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195801276480e0" y3="2.159058865877e0" z3="6.673527492538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429482244663e0" y3="2.826837516856e0" z3="3.327684425610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.885355951048e0" y3="-8.121026104387e-2" z3="3.205296108463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661794939097e0" y3="6.717373310615e-1" z3="2.009772979908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.706963562335e0" y3="2.078169688873e0" z3="2.859373523380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883206614646e0" y3="2.830093095609e0" z3="1.990587428168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228476826586e1" y3="-5.151467529496e-2" z3="2.461247656684e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108459756237e1" y3="6.666816037995e-1" z3="2.544476037793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106715798953e1" y3="2.060426979665e0" z3="2.277335655650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229580146884e1" y3="2.840837665237e0" z3="3.053342978759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472841260083e1" y3="-5.521372058937e-3" z3="-2.908074805880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351651157730e1" y3="6.995573878150e-1" z3="3.509623650154e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347957417513e1" y3="2.125091015612e0" z3="2.276896573225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466136592140e1" y3="2.897763106850e0" z3="2.402613502144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721218505744e1" y3="8.761023270007e-2" z3="5.847318449224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.603217807417e1" y3="7.509570168481e-1" z3="7.934128530760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594797056302e1" y3="2.203204270757e0" z3="3.224597600432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716980094346e1" y3="2.860285081188e0" z3="1.870033283471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972000733528e1" y3="-2.145583690895e-2" z3="-3.281151116081e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854120526160e1" y3="7.494754180548e-1" z3="2.364152593965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842416473228e1" y3="2.128704548005e0" z3="2.215107174475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.959477684401e1" y3="2.973651174436e0" z3="4.006040205538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.307103151642e-3" y3="4.212482585880e0" z3="1.100396740103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241421645057e0" y3="4.979487607652e0" z3="9.817814778620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208873072913e0" y3="6.402123607226e0" z3="2.039818542838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.140797642452e-2" y3="7.123969539765e0" z3="-5.330522180950e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463114347147e0" y3="4.260583532566e0" z3="8.370781035858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240571024806e0" y3="4.948671131469e0" z3="-2.336901847005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250654740003e0" y3="6.391552472551e0" z3="9.536188300583e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.423569496958e0" y3="7.093683735325e0" z3="3.035596475512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.875652957852e0" y3="4.309895677584e0" z3="2.359096083897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.659307918767e0" y3="4.989396925379e0" z3="2.262528275134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681446181226e0" y3="6.381892952523e0" z3="2.432700536477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926458948003e0" y3="7.071626761572e0" z3="3.161802059538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380527005123e0" y3="4.215667567872e0" z3="1.494830872033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122038523088e0" y3="4.989387144716e0" z3="1.241271453055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129636683957e0" y3="6.422667680392e0" z3="4.040955888191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372805553829e0" y3="7.109478301797e0" z3="2.556086559307e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831811869124e0" y3="4.222956744145e0" z3="3.334844593958e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597335889457e0" y3="4.932456529165e0" z3="-2.827323787317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612151322203e0" y3="6.376981261927e0" z3="-6.641793269737e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806228840396e0" y3="7.042819842873e0" z3="3.375696153548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225485163483e1" y3="4.219532255520e0" z3="2.129429637995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105881125482e1" y3="4.933123818501e0" z3="1.811682091503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106914704902e1" y3="6.333774765296e0" z3="2.221982764995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228016518199e1" y3="7.091981233188e0" z3="2.334223529036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472146008513e1" y3="4.308397880761e0" z3="2.358869852543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344497337187e1" y3="5.009891831226e0" z3="1.954020400595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348070574503e1" y3="6.400709735756e0" z3="4.263511334567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476833302014e1" y3="7.085653129937e0" z3="1.369014079718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717806106393e1" y3="4.282913686400e0" z3="-1.747523641723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599918827933e1" y3="4.964219199170e0" z3="-2.581327730786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598098782950e1" y3="6.393418591390e0" z3="-4.650758601669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718687574326e1" y3="7.240931448424e0" z3="1.315653127915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958685136804e1" y3="4.357757495696e0" z3="2.333277851526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841038536978e1" y3="5.059036703221e0" z3="1.794351227841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847326861309e1" y3="6.515295648161e0" z3="4.951940567786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970556886434e1" y3="7.138246387348e0" z3="2.782360290678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.061497886643e-2" y3="8.481454833477e0" z3="3.036832186494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235186691206e0" y3="9.241685271251e0" z3="2.429038498431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248209431704e0" y3="1.065925856688e1" z3="1.997422378406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.146127043123e-2" y3="1.141838679424e1" z3="2.506013511648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463594951264e0" y3="8.527963291843e0" z3="4.867634598737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.155524248718e0" y3="9.246849743170e0" z3="-7.312336377330e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.171739365258e0" y3="1.070201856275e1" z3="1.964342654820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.416648088869e0" y3="1.137528452800e1" z3="2.058241464890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893247949694e0" y3="8.507398662725e0" z3="4.726660009101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.665212231685e0" y3="9.270369615007e0" z3="3.330984253931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678587030575e0" y3="1.065741238565e1" z3="-3.282164836473e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912386242158e0" y3="1.137921946634e1" z3="-2.185731927081e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412771869004e0" y3="8.481784146057e0" z3="3.261703950381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210846867496e0" y3="9.271066968191e0" z3="7.244766668715e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127981054003e0" y3="1.073235170875e1" z3="3.210745075215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386727783593e0" y3="1.143655273868e1" z3="2.146692983028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.901815900336e0" y3="8.488182895476e0" z3="3.444735799718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634263911684e0" y3="9.227528695969e0" z3="9.690751229365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591218642004e0" y3="1.067154707008e1" z3="1.996148116520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821246828571e0" y3="1.135855182857e1" z3="4.896381271192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232409264831e1" y3="8.521943600012e0" z3="1.475666713838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112490891554e1" y3="9.258874059458e0" z3="3.037080515209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107761351469e1" y3="1.066510012587e1" z3="-4.400976545423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229401311826e1" y3="1.140292460959e1" z3="-4.229142975725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480915243221e1" y3="8.493502625574e0" z3="2.840037404048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359435798640e1" y3="9.256905106929e0" z3="2.869929989996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357379215007e1" y3="1.068761914896e1" z3="2.012888636450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480328627999e1" y3="1.146253673717e1" z3="2.509602060134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721898691751e1" y3="8.607722414915e0" z3="3.198757154993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596836289134e1" y3="9.285927594684e0" z3="2.216711210345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596887619519e1" y3="1.071287078932e1" z3="1.645553144658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720696581597e1" y3="1.137746797931e1" z3="2.713460933360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964972351461e1" y3="8.514062515079e0" z3="2.052827904625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842939605451e1" y3="9.259461605402e0" z3="1.762807052507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842275247254e1" y3="1.065283294644e1" z3="-2.086554948456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964656047994e1" y3="1.135368988974e1" z3="-2.403939769759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.764091048951e-2" y3="1.283049158419e1" z3="4.084323667510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246060394837e0" y3="1.352681902048e1" z3="2.906233309639e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254899754088e0" y3="1.492338062297e1" z3="1.972866712071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.165304009678e-2" y3="1.561372053691e1" z3="2.957592745981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443061563149e0" y3="1.278057698882e1" z3="2.111001837802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219329413731e0" y3="1.351657654288e1" z3="2.056467676025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223429887506e0" y3="1.493026050762e1" z3="1.376910845649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449507010586e0" y3="1.562881700951e1" z3="2.709668295175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916533573124e0" y3="1.283220234622e1" z3="-1.074907482529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691012673086e0" y3="1.352293299652e1" z3="2.676370132488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672651752216e0" y3="1.493372876772e1" z3="3.611532866715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917715245371e0" y3="1.561325245270e1" z3="2.765651823516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369398247358e0" y3="1.284715040260e1" z3="2.579393676053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151064442653e0" y3="1.353270979932e1" z3="-1.521177854503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129476324767e0" y3="1.492507709108e1" z3="1.761810590517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.353880440423e0" y3="1.560280594024e1" z3="3.065156334918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823150504718e0" y3="1.278257717466e1" z3="2.501886737429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580371621680e0" y3="1.352236451661e1" z3="2.217491204046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590694146684e0" y3="1.492662049157e1" z3="3.382361972700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814478986395e0" y3="1.562140275229e1" z3="2.589480414068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229440461692e1" y3="1.281385348064e1" z3="-5.487001133745e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103237125100e1" y3="1.351314212816e1" z3="2.603635547082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103553454820e1" y3="1.493203741227e1" z3="3.183389810131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227939612880e1" y3="1.560114447171e1" z3="2.863859427091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477371149489e1" y3="1.286126839727e1" z3="3.450040870449e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351891931423e1" y3="1.353703984566e1" z3="-1.923887133886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350809835038e1" y3="1.491757331374e1" z3="1.809830063288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475060080884e1" y3="1.561542805218e1" z3="2.658624268898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720799992559e1" y3="1.279629204693e1" z3="2.214995529361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600186002682e1" y3="1.354068716911e1" z3="1.850115180593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599233201892e1" y3="1.493946089483e1" z3="3.299328623507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720198377932e1" y3="1.562559346677e1" z3="2.776922122714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965301108657e1" y3="1.280678184637e1" z3="-9.474349552006e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843310878336e1" y3="1.352015043927e1" z3="2.796035303447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840778593412e1" y3="1.493200505819e1" z3="3.272684769033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963681470190e1" y3="1.561934359476e1" z3="2.432968402437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.895477819544e-2" y3="1.701297982258e1" z3="1.963463219168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262165090803e0" y3="1.768336153165e1" z3="3.244303650576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231564125565e0" y3="1.911833197518e1" z3="5.303847348510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.634101298685e-2" y3="1.981009134650e1" z3="-2.649367614426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.434882122884e0" y3="1.697611977290e1" z3="1.807287851237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207276277243e0" y3="1.767874914689e1" z3="-1.134875754865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241898938782e0" y3="1.908138848192e1" z3="-3.764606195780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464971971552e0" y3="1.979595249182e1" z3="1.099172634936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.881269290477e0" y3="1.700787584078e1" z3="2.941280441623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658908547751e0" y3="1.767011379137e1" z3="2.660266009678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694358049511e0" y3="1.909979145204e1" z3="-4.982920645748e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926086644306e0" y3="1.981670666730e1" z3="-4.055162356490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360918643567e0" y3="1.698654121637e1" z3="2.067969924663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114574727732e0" y3="1.765685221846e1" z3="2.805627034392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144286339936e0" y3="1.909594076709e1" z3="1.542319059382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370523893477e0" y3="1.979354170994e1" z3="-4.910756496423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822465240760e0" y3="1.697999929648e1" z3="2.136047256184e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585580434947e0" y3="1.766981004015e1" z3="-1.822643515200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595822508731e0" y3="1.908515054626e1" z3="-4.869744328061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840710529089e0" y3="1.979274889797e1" z3="1.960559810610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228790849608e1" y3="1.698334507803e1" z3="2.005673887365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105648608315e1" y3="1.766490262376e1" z3="-1.939166280848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106845515321e1" y3="1.908040058423e1" z3="-5.666298114214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229538295328e1" y3="1.979454814508e1" z3="-4.542094721116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478024503236e1" y3="1.701493146650e1" z3="2.763887880641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353799981511e1" y3="1.769023524310e1" z3="2.761536053829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354311562924e1" y3="1.910734158301e1" z3="1.498686402007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476035058594e1" y3="1.983762781608e1" z3="-5.971436185450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719333759528e1" y3="1.698626838530e1" z3="1.004184124860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862933751e1" y3="1.770894197077e1" z3="3.128746867890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599224579335e1" y3="1.912281809222e1" z3="-3.993166425878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721506902126e1" y3="1.982522216028e1" z3="-1.241951703506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963069453831e1" y3="1.701031429361e1" z3="2.115720555209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841437457198e1" y3="1.767047874689e1" z3="1.466152130338e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841690396634e1" y3="1.911160704162e1" z3="-1.457042392686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966482174960e1" y3="1.986262936340e1" z3="-3.261444906121e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.759051642255e-1" y3="1.629324184619e1" z3="-1.803080764279e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.410575079781e0" y3="1.690557179164e1" z3="-1.924643789611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307438896840e1" y3="1.682765209101e1" z3="-1.936008023386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.174063111523e0" y3="1.437067434606e1" z3="-1.767655896716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013931115746e1" y3="1.431897021000e1" z3="-1.877815214839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704608560359e1" y3="1.413767813531e1" z3="-1.845750587142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903631203842e-1" y3="9.848299990539e0" z3="-1.270327724280e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.030231875928e0" y3="9.494724794621e0" z3="-1.331387234269e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396104098843e1" y3="9.856543507009e0" z3="-1.235824529809e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692627311983e0" y3="8.110475418927e0" z3="-1.393299427136e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.073542957656e1" y3="8.196182420646e0" z3="-1.366526991672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.792722831406e1" y3="7.113563001413e0" z3="-1.264448219930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.762161101428e0" y3="2.615051815375e0" z3="-1.053249242698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.645124552239e0" y3="2.661180605843e0" z3="-1.172658219114e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367581751673e1" y3="3.055949977366e0" z3="-1.448809790685e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.987490945446e0" y3="1.326785440337e0" z3="-1.443505117648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.438471808370e0" y3="1.268406177259e0" z3="-1.500818847942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.668648396419e1" y3="5.924888643344e-1" z3="-1.191896836906e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0683,-.0485,-.001;-1.0724,.6512,-.0217;-1.0727,2.0976,-.0272;.1118,2.8052,.272;2.5516,-.0859,.314;1.2961,.6574,.2364;1.3729,2.0631,.265;2.554,2.8423,.2719;4.9455,-.0381,-.015;3.7359,.7067,.2301;3.7658,2.1009,.2007;4.9989,2.8858,.0253;7.4105,-.0463,-.0101;6.2086,.6715,-.0244;6.1958,2.1591,.0667;7.4295,2.8268,.3328;9.8854,-.0812,.3205;8.6618,.6717,.201;8.707,2.0782,.2859;9.8832,2.8301,.1991;12.2848,-.0515,.0025;11.0846,.6667,.2544;11.0672,2.0604,.2277;12.2958,2.8408,.3053;14.7284,-.0055,-.0291;13.5165,.6996,.0004;13.4796,2.1251,.2277;14.6614,2.8978,.2403;17.2122,.0876,.0585;16.0322,.751,.0793;15.948,2.2032,.3225;17.1698,2.8603,.187;19.72,-.0215,-.0033;18.5412,.7495,.2364;18.4242,2.1287,.2215;19.5948,2.9737,.0401;-.0053,4.2125,.11;-1.2414,4.9795,.0982;-1.2089,6.4021,.0204;.0114,7.124,-.0053;2.4631,4.2606,.0084;1.2406,4.9487,-.0234;1.2507,6.3916,.0095;2.4236,7.0937,.3036;4.8757,4.3099,.2359;3.6593,4.9894,.0226;3.6814,6.3819,.2433;4.9265,7.0716,.3162;7.3805,4.2157,.1495;6.122,4.9894,.1241;6.1296,6.4227,.0404;7.3728,7.1095,.0026;9.8318,4.223,.0033;8.5973,4.9325,-.0283;8.6122,6.377,-.0066;9.8062,7.0428,.3376;12.2549,4.2195,.2129;11.0588,4.9331,.0181;11.0691,6.3338,.2222;12.2802,7.092,.2334;14.7215,4.3084,.2359;13.445,5.0099,.1954;13.4807,6.4007,.0426;14.7683,7.0857,.0137;17.1781,4.2829,-.0175;15.9992,4.9642,-.0258;15.981,6.3934,-.0465;17.1869,7.2409,.1316;19.5869,4.3578,.2333;18.4104,5.059,.0179;18.4733,6.5153,.0495;19.7056,7.1382,.2782;-.0606,8.4815,.3037;-1.2352,9.2417,.2429;-1.2482,10.6593,.1997;-.0515,11.4184,.2506;2.4636,8.528,.0487;1.1555,9.2468,-.0073;1.1717,10.702,.1964;2.4166,11.3753,.0021;4.8932,8.5074,.0473;3.6652,9.2704,.3331;3.6786,10.6574,-.0033;4.9124,11.3792,-.0002;7.4128,8.4818,.3262;6.2108,9.2711,.0007;6.128,10.7324,.3211;7.3867,11.4366,.2147;9.9018,8.4882,.0344;8.6343,9.2275,.0969;8.5912,10.6715,.1996;9.8212,11.3586,.049;12.3241,8.5219,.1476;11.1249,9.2589,.3037;11.0776,10.6651,-.0044;12.294,11.4029,-.0423;14.8092,8.4935,.284;13.5944,9.2569,.0287;13.5738,10.6876,.2013;14.8033,11.4625,.251;17.219,8.6077,.3199;15.9684,9.2859,.2217;15.9689,10.7129,.1646;17.207,11.3775,.0271;19.6497,8.5141,.2053;18.4294,9.2595,.1763;18.4228,10.6528,-.0209;19.6466,11.3537,-.024;-.0176,12.8305,.0408;-1.2461,13.5268,.0029;-1.2549,14.9234,.1973;-.0217,15.6137,.0296;2.4431,12.7806,.2111;1.2193,13.5166,.2056;1.2234,14.9303,.1377;2.4495,15.6288,.271;4.9165,12.8322,-.0107;3.691,13.5229,.2676;3.6727,14.9337,.3612;4.9177,15.6133,.2766;7.3694,12.8472,.0258;6.1511,13.5327,-.0152;6.1295,14.9251,.1762;7.3539,15.6028,.3065;9.8232,12.7826,.2502;8.5804,13.5224,.2217;8.5907,14.9266,.3382;9.8145,15.6214,.2589;12.2944,12.8139,-.0055;11.0324,13.5131,.2604;11.0355,14.932,.3183;12.2794,15.6011,.2864;14.7737,12.8613,.0003;13.5189,13.537,-.0192;13.5081,14.9176,.181;14.7506,15.6154,.2659;17.208,12.7963,.2215;16.0019,13.5407,.185;15.9923,14.9395,.3299;17.202,15.6256,.2777;19.653,12.8068,-.0009;18.4331,13.5202,.2796;18.4078,14.932,.3273;19.6368,15.6193,.2433;-.019,17.013,.1963;-1.2622,17.6834,.3244;-1.2316,19.1183,.053;.0163,19.8101,-.0265;2.4349,16.9761,.0181;1.2073,17.6787,-.0113;1.2419,19.0814,-.0376;2.465,19.796,.011;4.8813,17.0079,.2941;3.6589,17.6701,.0266;3.6944,19.0998,-.0498;4.9261,19.8167,-.0406;7.3609,16.9865,.2068;6.1146,17.6569,.2806;6.1443,19.0959,.0154;7.3705,19.7935,-.0491;9.8225,16.98,.0021;8.5856,17.6698,-.0182;8.5958,19.0852,-.0487;9.8407,19.7927,.0196;12.2879,16.9833,.2006;11.0565,17.6649,-.0194;11.0685,19.0804,-.0567;12.2954,19.7945,-.0454;14.7802,17.0149,.2764;13.538,17.6902,.2762;13.5431,19.1073,.015;14.7604,19.8376,-.0597;17.1933,16.9863,.01;15.9886,17.7089,.0313;15.9922,19.1228,-.0399;17.2151,19.8252,-.0124;19.6307,17.0103,.2116;18.4144,17.6705,.0015;18.4169,19.1116,-.0146;19.6648,19.8626,-.0326;-.3759,16.2932,-1.8031;6.4106,16.9056,-1.9246;13.0744,16.8277,-1.936;2.1741,14.3707,-1.7677;10.1393,14.319,-1.8778;17.0461,14.1377,-1.8458;.6904,9.8483,-1.2703;7.0302,9.4947,-1.3314;13.961,9.8565,-1.2358;3.6926,8.1105,-1.3933;10.7354,8.1962,-1.3665;17.9272,7.1136,-1.2644;-1.7622,2.6151,-1.0532;5.6451,2.6612,-1.1727;13.6758,3.0559,-1.4488;1.9875,1.3268,-1.4435;9.4385,1.2684,-1.5008;16.6865,.5925,-1.1919;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.8659729</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5066201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1466532</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38737.3213821</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35453.1841789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9415089</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.6713153</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2864207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8809633</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.1225837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.0444714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0653403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.5280955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.0877600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5064201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5038120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.4017098</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4282676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.1751795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.7476329</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4621163</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.0821987</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.6978361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3746436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.7666400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.1008075</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3390117</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8591029</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.4977083</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2524743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3479699</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.6747356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2797557</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.4763186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.8138767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3058689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.8638576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.8696698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4349985</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3250539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.0076214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2041272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9890795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.2640248</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3546654</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7628236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.2083547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3784417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0112862</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.3975888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3519735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.3236352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.4704737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3508417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2159440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.5592947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3453588</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4534636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.5593363</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3326789</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.3669476</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.7401613</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2913542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1483131</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.8565463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2877804</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4498663</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.8678579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3214112</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.4324794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.0352805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3558011</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1260845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.0250084</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3226685</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1599002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4252535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3309859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8575902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3133860</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2181952</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8667156</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4063275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3574520</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1444904</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5543835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2970951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8561377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6916035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2443244</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.6030881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.8514880</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2543195</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7859302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5323605</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1077603</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6077500</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3613922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8941318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7549898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3515595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.7305488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7808581</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3594956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8844253</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.8410759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2950164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8924776</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.8798219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2783474</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5369691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7529629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2833470</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1002970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7750291</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3556036</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5858862</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.8825097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3691651</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5374706</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.9329714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3541915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5333716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.9585831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3581396</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5954997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.9550226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3059671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2384683</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.9300597</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2832392</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.0393542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.9491259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2739919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2674023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.9247247</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3502071</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4726944</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0094619</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3430881</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.3876219</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0732633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3469466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4121986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0848186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3565479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5904521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0929778</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2891462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.2300161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0392084</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2444131</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1915343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0410922</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2555481</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6498963</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0341255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3574450</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5315900</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1310410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3391547</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.3123337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1697853</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3466884</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.3505076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1868075</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3525828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8947833</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2000812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2935297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8714547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1434849</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2850035</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.5117067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1413583</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2652170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0501333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1092642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3438384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.6473854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2203833</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3294855</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.2849669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2601867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3342174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2367608</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2650220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3150115</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8708181</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2614705</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3101852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4560296</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2511794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3083158</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1107804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2328407</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2708156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7092225</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2132576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3576884</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.9061280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2619143</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3447575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4836229</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2819430</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3326824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8968461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2914593</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3311229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.9847215</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2407451</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3342610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1273964</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2565871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3128056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.2893998</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2937685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3024701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5688681</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3499258</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3368579</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1019366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3173018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3854041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4742845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3202785</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3297665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1675430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3291896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3534117</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8719489</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3077470</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3317677</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.9679873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3050008</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4012541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3022384</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2679691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0350765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.4050015</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3631984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2747226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3360381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3614834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4921366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3195478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3709263</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6168986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3087715</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3506542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0157854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3131406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3895925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.3690291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3170856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3243349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.3493930</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2864350</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1638278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5538451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2882012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3711904</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.9704868</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3031815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3914088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5346516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3260132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3579473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.2594933</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2369008</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3574303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8691288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2800302</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3285933</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.4904073</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2432320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3342319</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.6600672</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2441945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2476625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0791708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3441373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3432277</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2644792</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3086805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3568939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5142237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2667783</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3645348</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.3730388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2448327</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3351377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.8309630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2404565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4139974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4080500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2548234</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3258414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5152827</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3161640</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2982251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3784925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2852648</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3313575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8300450</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2731543</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3487599</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8499872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2894123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3323141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9160641</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2694115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3607766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.2332288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3100011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3221335</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8323107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3673990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3015973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0174782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3066369</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2994776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.6101963</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2797216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3399860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.6978163</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2706750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3390771</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.6657366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3034558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3696569</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6030615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3228140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2996436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.3640451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3470226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3236778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4123635</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3650365</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2976129</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.3455590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3308441</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3008280</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.8201634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3170502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3421484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.9197144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2953218</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3755195</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5374000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3407914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3444823</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4035983</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3065320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3240902</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.3041570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3422344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3323989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9764250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3535988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3119073</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2299388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3156984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2883600</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8577713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3345506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3321604</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5999441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3534563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3697937</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.6506164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3381723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3399212</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2374430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3406342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2816528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5483342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3390220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3279305</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2417586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3756980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2940094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7030581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2995294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2877826</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.9893079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3234478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3499379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.8160552</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3227386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3706749</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0677670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3305917</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3400808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.4891267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3032596</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3085376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.7675354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3294465</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158652</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5341288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.3590875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2632917</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5097960</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2752202</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3018293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7464233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2751028</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3469861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8709342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2874067</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3975930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.1323690</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2623308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3367455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.3436981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2878268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2338758</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2701132</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2552625</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2991032</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.9761145</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2930137</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3263362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.8874240</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2039155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3393709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7709139</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2485402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3329571</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3683790</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2489462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3853105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1435552</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2647863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3291971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2727466</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2645965</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2730700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8581301</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2516960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2515160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3646490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1907048</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2094618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7205073</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1645489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3502402</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.8079009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2048798</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3576167</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0571922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2018412</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3840603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1759436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1151999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3795768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1729925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1661133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2041760</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1722555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1343476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2662053</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.7010896</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1798898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3635105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0758403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1241339</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3858345</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5853271</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1609274</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3095266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5269476</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1530109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3447636</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5090161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1992674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3438493</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5458740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2492762</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2374631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1464634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1919516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2737603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.6905136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1458552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2895115</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7907565</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1827201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3283153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.8168476</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1803890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3482007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6529050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1855280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3760064</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1841566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1974132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3515577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.3654003</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1769736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2903401</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.4266438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1725466</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2870296</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5481596</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1696450</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3083079</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.8228788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1189249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3662934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2874615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1607969</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3543478</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2591390</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1658397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3755650</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8998624</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1658750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3526092</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2382871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1354568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2335280</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.9250936</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1478519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2736162</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7546354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1595653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2668016</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0908116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1074065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3402734</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.5261869</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0630057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3190442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1038305</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0409044</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4060141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7379400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1246841</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3563156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8941086</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0950405</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2768510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0611192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0995288</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2289593</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5966519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0877883</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3302292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.6879436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0322236</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3719978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8372980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0890391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3660248</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7671088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1344834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3788582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.9991325</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1118660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3632861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0847698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0787874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2249678</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.9061026</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0925719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2642203</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1855976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1347375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2335253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6892875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0649009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3275309</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3511400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0111622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3317801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4039631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0006041</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4079513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.6532934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0525388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3316669</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2692985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0475236</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2479561</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5584691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0319587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591252</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2933835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.0215526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3436241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3779083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.9684131</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3818727</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.919697</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.597812621304e0 -1.042749145931e0 5.903390416247e-1 -4.949696641434e0 3.633146925201e-1 7.390107789232e-1 4.635136038122e-2 -9.336198890334e-1 1.370771137803e0 1.113178407300e0 8.644700894310e-1 -1.767108757777e-1 -1.373196654173e0 4.641522252457e-1 -7.697466140374e-1 2.508695630230e0 -1.507727371769e0 -2.250704499961e0 -2.576472441315e0 2.716613710845e0 -5.644950515533e-1 1.334085944172e0 -1.288624776024e-1 -3.784781416350e-1 8.715099273913e-1 1.389117940323e0 4.798096808015e-1 1.280681855342e0 -2.361233408600e0 -1.287545699159e-1 -1.192372646674e0 1.940233169447e0 9.464902529349e-1 -4.950411963794e0 3.427248122605e-1 1.028228935851e0 -5.076350186171e-1 4.308847860849e-1 2.885527879091e-1 -1.191905120455e0 -6.821868663028e-1 9.300182958876e-1 3.196311792847e0 -3.207986524996e0 -4.828289745249e-1 2.711339777684e0 -4.451789308457e-1 -9.965263010410e-2 -3.636885310616e-1 -4.588993611289e-1 -1.058210704138e0 7.269946925768e-1 
-1.348007864496e0 -2.216459527749e0 -4.186711965716e0 2.861907411442e0 1.303790595737e-1 3.788002900981e-2 -5.074575733767e-1 4.568037838053e-2 6.493246019316e-1 6.231527466704e-1 5.051209149089e-1 1.621633198994e-1 -2.151052224718e0 -2.468407567467e-1 2.426948032956e0 3.603708478858e0 9.865557633835e-1 -4.243825413924e0 -2.406529849132e0 1.938741540300e-1 4.351868912943e-1 9.509500721359e-2 8.555636754412e-1 -1.073874741177e-1 -1.121747787000e0 5.988169126328e-1 9.333039867481e-1 -1.196880113153e-1 -2.363952111244e0 3.923279702444e0 -1.157818849038e0 -9.237811027882e-2 6.145481162526e0 -5.239683280748e0 -1.057810525765e0 -6.941730077031e0 2.907041357263e0 -5.104560043570e-1 -1.106836085533e0 3.851009453443e-1 -2.554310018845e-2 4.646410049166e-1 2.155502876542e-1 5.211156384720e-1 1.280442997992e0 2.495257990284e0 3.640799152200e-1 -1.075868207291e0 -1.879626876517e-1 -3.933887280980e-1 1.602749026698e-1 1.253552185770e0 3.052838212388e-1 -3.980437827140e-1 -3.148153620129e0 6.160774577830e-1 
8.243057487824e-1 8.092477274222e-1 -7.906977798977e-2 3.599409673042e-1 -7.944968526773e-1 1.058348829732e-1 -5.083806640495e-1 4.625681287567e-1 1.186221732472e0 -7.109469913052e-1 -5.546277717910e-1 1.167848342718e0 -5.566963339319e-1 -1.248604301731e0 7.930020495109e-1 -7.922833983730e-1 3.753969887539e-1 3.580175295732e-1 -9.619244882614e-2 -3.546295560501e-1 5.740355002406e-1 7.779505883662e-1 -5.585361916628e-1 -1.066466933759e0 2.209308689519e0 1.409102115237e0 -6.185346996511e-1 1.292932375316e0 3.344482585526e-1 1.762388905746e0 -4.872795027210e-1 2.109647579804e-1 6.102582128773e-1 -1.746013151098e-1 6.940198195565e-1 -7.919190359174e-1 -1.693861999214e-1 1.340817606755e0 -1.409696924119e-1 -4.532247302096e-2 -8.865560512944e-1 3.287448309561e-1 2.907096244011e-1 -1.309831578110e0 1.049688872670e0 7.404221260241e-1 4.156157543276e-2 1.261261706188e0 -3.241684674478e-1 2.931521507093e-1 3.640042730116e-1 2.340582736901e-1 2.921259415144e-1 4.396550377256e-1 -3.361679267671e-1 -5.245985224074e-1 
1.031453655136e0 1.424727128248e0 -9.522150614351e-1 -1.339838452255e0 3.162089006449e-1 2.314207696905e0 -6.767383920860e-2 -4.128600915171e-2 1.929644459521e-1 1.250460004765e0 -1.662391188219e0 8.102387973209e-1 4.991532410657e-1 5.745703234719e-1 1.060707312887e0 -3.910464457080e-1 -5.998370398459e-1 1.706689962452e0 -8.806622038253e-1 2.447623897604e0 -8.626356011403e-1 1.283207632835e-1 7.966595137102e-1 -1.517711955569e-1 8.828883407728e-1 -5.732836750769e-1 7.446208625511e-1 1.084114179881e0 3.441228978307e0 -3.606111214387e-1 5.463559870482e-1 -3.689715323479e0 1.768577149572e0 6.115318020034e-1 -9.078470065548e-2 3.670552054005e-1 1.155766448243e0 3.827398449750e-2 -3.907423609444e0 -2.789937867195e0 1.773099831825e0 1.734876771308e0 -3.083105057605e-1 -1.429050434054e0 -1.369444055449e0 1.133743007711e0 -2.080682759737e0 -1.741720628815e0 -2.233280990496e0 1.978702322578e0 -4.029104042395e-1 -4.866554963908e-1 1.103438861990e0 3.544130449779e-2 -4.673602810530e-1 -1.174740638169e0 
-9.065557351501e-1 5.684437179800e-1 -3.728954791310e-1 9.242874825764e-1 -2.199296596591e-1 -7.565668699194e-1 1.331221477251e0 -4.765599359931e-2 1.139948554330e0 -1.058803303799e0 -5.429597441982e-2 -6.250245960335e-1 3.482203759613e-2 -1.387823354791e0 7.761324221731e-1 -6.223681867062e-1 -1.822648877206e0 1.467154630818e0 8.914711101510e-1 1.164206875463e0 -1.408238170758e0 -4.060540845977e-1 -5.273335281496e-1 8.363606199007e-1 1.351476101635e0 -1.498876618469e0 -1.132350393421e0 -3.993518858515e-1 1.477483815345e0 7.396304344463e-1 8.484575396675e-1 1.089497360039e0 6.969631639049e-1 -2.537009529839e-1 -1.744290234456e0 5.392781885582e-1 1.109374469047e0 -2.025431080751e0 4.104508361976e-1 2.211927791756e-1 -1.290969099086e0 -1.624708067705e0 -6.014058967724e-1 2.719863904646e-1 8.014337150257e-1 -1.035338738733e0 -1.360185616456e0 -1.004018039823e0 1.389737826330e0 9.211380432534e-1 1.333258838599e0 -8.071863374901e-1 -4.274083088943e-1 2.539793096102e-1 8.331562819868e-1 9.730470040220e-1 
-5.835158862596e-1 -9.333605654196e-1 1.207857600729e0 5.063671402954e-2 7.041859159791e-1 -2.082138559359e0 3.785165303042e-1 -1.285200895447e-2 1.236583281556e0 1.595938407300e-1 -5.975886010489e-1 1.080525890882e0 -2.376960460792e-2 -6.678013670172e-1 -4.934515665768e-1 7.385138608059e-2 -1.849328994043e0 -3.894106176819e-1 -5.124876325161e-1 2.160053748752e0 -2.586869593590e0 -1.036313903819e0 4.458047784701e-1 -3.434550730109e-1 -2.250796221950e0 2.837622648209e0 2.191509319004e-1 1.499939069078e0 -7.297966433042e-1 1.266874621024e0 1.014232925097e0 -2.237804861425e-1 3.980751259785e-1 -2.198024370888e-1 6.931646950526e-1 6.354686117141e-1 1.232264931996e0 2.093592714300e0 6.265645233989e-1 4.861661347305e-1 1.065459677938e-1 4.552764228569e-2 9.036352451336e-2 3.574849060431e-1 4.968094718291e-1 4.829547473674e-1 1.141978694784e0 4.592620085001e-1 1.287359986594e-1 -1.722188808926e0 1.072091831781e0 -2.720237807261e-1 1.299438400265e-1 6.184632508018e-1 -1.747205502712e-1 -9.371679944329e-1 
-7.638499280604e-1 -6.859580713000e-1 6.633945069768e-3 -1.256495773399e0 6.986413234360e-1 -3.002601580756e-1 -4.157241420799e-1 -7.715741718050e-2 -3.913263889109e-1 -9.081439613934e-1 8.053286380555e-1 -1.290050206839e0 -7.147520190416e-1 -7.349333155211e-2 -1.090692303523e0 -3.303243601416e-1 -7.259825278825e-1 -5.620793400018e-1 6.740265015670e-1 7.013164589148e-2 -1.194194898652e0 -1.036568231976e0 1.286305553153e0 -6.824446230925e-1 -3.661929128203e-1 -1.489636571650e0 -5.868947390250e-1 5.055165828994e-1 6.151429136988e-1 -1.567760688921e0 1.047631660651e0 -1.287491697195e0 1.472523890695e-1 5.257949972947e-1 4.455382334759e-1 -5.737287801808e-1 2.134998652374e-1 8.091420626979e-1 -7.180735114689e-1 -3.015716444188e-1 -7.014544342670e-1 -2.679256794552e-1 -8.631721559323e-1 1.422488732490e0 -3.560476384013e-1 3.311693938414e-2 -7.649531341275e-1 -4.847400790165e-1 -4.948812162935e-1 -9.362116153824e-2 -7.767899046175e-1 -1.903303009626e-1 -1.074303691880e0 1.616136023759e-1 6.458027516033e-1 
1.283385193371e0 -9.527373405885e-1 -1.251590785385e0 9.164774055878e-1 -8.955484670706e-1 -2.669889343206e-1 -5.158893336731e-1 -9.317802526143e-1 -8.965058985577e-2 -3.284458068924e-1 -1.344443400706e0 1.290310541480e0 1.219514267460e-1 -3.815588522845e-1 5.150301575870e-1 4.887471251509e-1 -5.312970473604e-2 1.444001630098e-1 4.500078473178e-1 -4.743877108227e-1 3.636379821511e-1 5.007062937247e-1 -2.323994069424e-1 -7.847042501548e-1 -1.869911471061e-1 -6.599063861555e-1 -4.243698730126e-1 -1.434352401721e0 -2.708445538422e-1 -6.706550028745e-1 -2.899003086499e-1 -1.433234693184e-1 -1.621562143572e-1 -1.024076784173e0 -4.323089250320e-1 8.218679001514e-1 4.875706463107e-1 -1.258389382174e0 -1.057860425883e0 1.473452020089e0 -7.911494576655e-1 -1.994500959625e-1 -2.833156264868e-1 -1.025955578596e0 4.785007882345e-1 -6.530133842308e-1 9.088630427802e-1 -8.448954077673e-1 9.517218397174e-1 2.753122166792e0 -1.427037121928e0 5.408418729821e-2 -2.724105417408e-1 3.847769356628e-1 1.950326210906e-1 
-7.817382145734e-1 3.436738916499e-1 3.489716410933e-1 1.441118202220e0 4.525082205075e-1 3.982646189192e-1 1.078393135988e0 2.745822212117e-1 -7.975454475367e-1 5.089758562317e-1 2.251349140623e-1 1.374536831754e0 8.640275030113e-1 6.308991439422e-1 -4.810817989363e-2 -8.742578821577e-2 -6.212774244061e-1 1.023085915878e0 1.531000333948e0 4.647485454773e-1 8.064122437489e-2 -5.954768120611e-1 2.014486567371e-1 -7.510588757405e-2 -5.454996935697e-1 9.131909996956e-2 -2.414389077147e-1 6.622983753364e-1 -6.348544856981e-1 6.781529745935e-1 3.241161857090e0 -1.966159281531e0 -9.608814861499e-2 -9.353398470893e-1 3.528163593576e-1 1.735080214815e-1 3.839200631050e-1 3.271203243704e-1 -1.623945668341e-1 1.084995394140e0 4.596299978770e-1 2.055100183183e-2 9.911129576113e-1 2.869331078936e-1 4.478561955938e-1 -1.142927423222e-1 1.882795019624e-1 7.778372225586e-2 2.602386702182e-1 5.174635977936e-1 3.834144373474e-1 1.395483663810e0 -6.636461453404e-1 1.854032945357e-1 8.332377004866e-1 2.355536724210e-1 
-1.979041707941e-1 1.285507865122e-2 1.871962189107e-1 3.025402342128e-1 4.414756698883e-1 1.408879682711e-1 -7.403653600870e-1 2.935678141767e-1 -3.818328493138e-1 -2.352156966466e-1 1.338742400529e0 -1.563123184012e0 -4.303455101525e-1 -2.192951665296e-1 2.324827332064e-1 -6.192355800898e-1 4.330374381670e-1 2.982557404407e-1 1.060262252258e-1 1.001656923984e0 5.850624607616e-1 -4.461011606553e-1 2.410829910495e-1 3.118144104814e-1 3.010653815179e-1 5.592702220554e-1 1.062410310915e-1 -2.661375786542e-1 9.013261127790e-1 5.305185416498e-1 -3.093272403865e-2 2.874450860656e-1 1.271634484172e-1 3.901565571884e-1 2.206695793655e0 2.309610236589e-1 5.114453327029e-1 5.414464096766e-1 -6.197681496737e-2 1.090206575351e-2 -2.339598234112e0 4.396613051629e-1 8.281603225948e-1 -6.255585476736e-1 1.836305692408e0 2.823195084036e-1 2.565465293019e-1 1.278850557461e0 -2.150220063463e-1 2.202231111458e-1 7.884438189885e-1 -8.999044382323e-1 1.493796210603e-1 1.106641257993e0 1.135797157357e-1 5.454073780917e-2 
7.895033094031e-1 -2.040182822339e-1 -2.013797153197e-1 7.609297376118e-1 2.738615595769e0 6.287108453806e-2 8.070659611755e-2 -2.529601099246e0 -1.834501849979e0 3.968244040012e-1 -2.266134153721e0 3.423758978123e-1 -3.211836938792e-1 5.840705217860e-2 2.096750758746e0 1.020091876747e-1 -2.494115656959e0 2.309488571158e0 5.709222030140e-1 -4.158564674760e-1 -1.224885255135e0 1.106504647604e0 -7.415817768649e-1 4.973611103990e-1 -4.423453893654e0 4.888303147961e-1 -7.308225177042e-1 -3.096787662525e0 9.785960564622e-1 -1.903526147740e0 6.853073473610e-1 -2.517187593492e0 -2.292944457126e-1 1.140006570693e0 -1.667304590745e0 -7.028251644524e-1 8.150718943975e-1 9.154892363579e-2 -4.487686748878e-1 -1.663637649601e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.177679466705e-2 -3.274743530505e-1 -5.736299554494e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.941730077031e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.229429790291e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.941730077031e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020637744497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674800375373e-1 5.182744352387e-1 4.300688488941e-1 7.265246265192e-1 4.575948517525e-1 5.265694182290e-1 2.147781280705e-1 5.076193282903e-1 4.889130847638e-2 3.663230338729e-2 3.819186302603e-3 3.378111237299e-2 4.860415942641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984608557613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924178182333e-1 5.111289873266e-1 4.392110319036e-1 7.447470679857e-1 4.408101767067e-1 5.023665117281e-1 1.792447239313e-1 5.167829579740e-1 4.415724615530e-2 2.620034580974e-2 2.766549689246e-3 3.579958870351e-2 4.897555146609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051539532754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.489086142535e-1 5.468176253835e-1 3.832381924103e-1 6.756515461351e-1 4.123492065214e-1 5.352562027126e-1 2.746475948639e-1 4.717947095008e-1 5.532806070101e-2 6.638859541166e-2 5.671702531289e-2 6.009947782403e-2 6.434268172340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042596854757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.072265010663e-1 4.987909137526e-1 4.704286956181e-1 8.211589797440e-1 4.908119330971e-1 4.768308382338e-1 1.695307318577e-1 4.546325507568e-1 4.804715057955e-2 3.095516781593e-2 5.306423170075e-3 2.405764041070e-2 4.481932865394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987895785733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741605302146e-1 5.400300712715e-1 4.627679381083e-1 7.328121207757e-1 4.697337806399e-1 4.924394728630e-1 1.748601719648e-1 4.683234034160e-1 4.850195240198e-2 3.830772587551e-2 1.039182286427e-2 2.950119305930e-2 4.606560227829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901066735447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932073039279e-1 6.119487397606e-1 4.069664877110e-1 5.920539071068e-1 4.055400071525e-1 5.383978722737e-1 2.074656589071e-1 5.373114726213e-1 4.985835434124e-2 4.222018394519e-2 2.414215592391e-2 4.326604674636e-2 4.868854502944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923085054790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056033351411e-1 5.970083062933e-1 3.896154195111e-1 6.120579885045e-1 4.178998297404e-1 5.479493158344e-1 2.087464899583e-1 5.327910547633e-1 5.122389773636e-2 4.316680166800e-2 2.471873715808e-2 4.367670212510e-2 4.862717635598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986650494670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751278385453e-1 5.349645122028e-1 4.448499285520e-1 7.255080072149e-1 4.546340398654e-1 5.016556388342e-1 1.799824939914e-1 4.952210682701e-1 4.750960978076e-2 3.818039018269e-2 9.600120013368e-3 3.168472398716e-2 4.773212322962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989072189349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930543005172e-1 5.126453989990e-1 4.530110236187e-1 7.581861854581e-1 4.571340205236e-1 4.970208531416e-1 1.722151382363e-1 4.857623579727e-1 4.723860030628e-2 3.308470168084e-2 4.416348084906e-3 2.962677208417e-2 4.567648872515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986722855941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767935164192e-1 5.250746724991e-1 4.274785136168e-1 7.127922731517e-1 4.548914796271e-1 5.212839483504e-1 1.966721516609e-1 4.966800867452e-1 4.957582382807e-2 3.508121408802e-2 7.988106459554e-3 3.605569205034e-2 4.635537744492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984002769922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114769267122e-1 5.099908722583e-1 4.292411807638e-1 7.187636057575e-1 4.539158564790e-1 5.180187078797e-1 1.819636828483e-1 4.945571219208e-1 4.809054582408e-2 3.346138236476e-2 8.108125828110e-3 2.867743067690e-2 4.773733060799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027108174348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.615638393458e-1 6.019949731286e-1 3.523491322904e-1 5.982721563841e-1 3.650566350148e-1 5.859712235603e-1 3.038942035842e-1 5.453133442230e-1 5.795143924163e-2 6.729384442602e-2 6.805150431858e-2 6.404482336248e-2 5.535105546756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011017233020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972563607360e-1 5.059309196564e-1 4.531962068912e-1 7.678978459579e-1 4.617608112123e-1 4.977854510713e-1 1.804262135960e-1 4.854433732435e-1 4.778093612933e-2 3.325472098988e-2 3.568273664535e-3 3.017458744045e-2 4.654153243157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989432047584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.217036633533e-1 5.020189866631e-1 4.590475313975e-1 7.548082544857e-1 4.622293264829e-1 4.747149026123e-1 1.596782237823e-1 4.991356288013e-1 4.369415619312e-2 2.572648201156e-2 4.027581401539e-3 3.514784467413e-2 4.749946572468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993502252695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.708794220041e-1 6.030581385810e-1 3.733184713259e-1 6.013192746010e-1 3.805797600284e-1 5.435276443355e-1 2.741902011942e-1 5.621946055243e-1 4.843105456750e-2 6.068381046145e-2 6.124614177538e-2 5.528236716668e-2 5.879136112975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044518117739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.105107697041e-1 4.979376610721e-1 4.886743221397e-1 8.327936878281e-1 4.890519262244e-1 4.643846521337e-1 1.622935904593e-1 4.473727560780e-1 4.741817377470e-2 2.912159592308e-2 6.338302083915e-3 2.401451147181e-2 4.460616884611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546462020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585118970462e-1 5.489265797451e-1 4.625351458713e-1 7.349492909970e-1 4.713076209679e-1 4.941847273635e-1 1.747351778001e-1 4.763977679122e-1 4.785059504099e-2 3.816218162876e-2 1.129654533720e-2 2.987447958674e-2 4.681445272352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.899321333059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919367694377e-1 6.088080278280e-1 4.063549792270e-1 5.906218703120e-1 4.063589315030e-1 5.448664171445e-1 2.084087225229e-1 5.343770231561e-1 5.068343181957e-2 4.148794525617e-2 2.428798489819e-2 4.282569651001e-2 4.830353344335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952261420908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.420406269904e-1 5.699000518420e-1 4.106715772053e-1 6.676043809581e-1 4.359321064231e-1 5.251647688893e-1 1.878286621458e-1 5.198957828575e-1 4.846829838682e-2 3.935398549194e-2 1.841642762669e-2 3.876271885229e-2 4.822203323834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974814953482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532849533707e-1 5.439841987364e-1 4.002002766381e-1 6.857935339778e-1 4.395010075391e-1 5.470266396131e-1 2.046791973244e-1 5.166591044591e-1 4.925646977097e-2 4.263369895774e-2 9.719097006408e-3 3.394224557448e-2 4.813453051353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984053922623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870866142964e-1 5.156577908115e-1 4.419006657609e-1 7.492909393411e-1 4.587576892463e-1 5.042477687026e-1 1.772045464616e-1 4.895834472626e-1 4.697725789831e-2 3.263292166047e-2 4.252095910083e-3 3.097115187623e-2 4.549103339465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985943190156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635587621143e-1 5.343289559967e-1 4.319079617258e-1 7.003360768362e-1 4.342971712874e-1 5.237510682740e-1 1.999628276958e-1 5.186402252885e-1 4.839347389990e-2 3.757699600283e-2 8.405108445063e-3 3.665941135224e-2 4.812515123705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987030218179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926986622654e-1 5.162984315870e-1 4.122526811331e-1 7.348251223099e-1 4.397271187263e-1 5.285960575280e-1 1.890879463005e-1 5.016388460625e-1 4.870049732914e-2 3.526261908975e-2 7.311390217586e-3 3.438255344596e-2 4.624829218366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979076400329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.461378700524e-1 5.491662599599e-1 4.213893927780e-1 7.203340741771e-1 4.253785586910e-1 5.309565407692e-1 1.890734420490e-1 5.157318513019e-1 4.919215369254e-2 3.363750154101e-2 1.159616022711e-2 3.911059112775e-2 4.737200396227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986611079898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.208616485447e-1 5.021469184600e-1 4.602344186372e-1 7.531765120906e-1 4.576060881135e-1 4.901645757227e-1 1.621905995387e-1 4.838608860311e-1 4.607102917703e-2 3.213295621018e-2 4.463090204091e-3 2.890725777374e-2 4.479509939490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014586249690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974586352086e-1 5.047792740395e-1 4.570840327947e-1 7.717722466955e-1 4.588299614978e-1 4.804565227811e-1 1.825573883957e-1 5.002817947137e-1 4.422168541897e-2 2.990196313885e-2 4.203159742111e-3 3.434710828796e-2 4.869247697560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911334858616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.675481061342e-1 6.234184667257e-1 3.940972693962e-1 5.746874320911e-1 4.220034558507e-1 5.484495632101e-1 2.177771012845e-1 5.482209687310e-1 4.846333675252e-2 4.996908942017e-2 2.473222854306e-2 3.986496824592e-2 5.210287223109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931369196017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.139400909562e-1 5.893427044705e-1 4.092238161509e-1 6.175125549327e-1 4.023718324744e-1 5.463909930307e-1 2.070263504224e-1 5.347245827776e-1 5.150798998549e-2 3.805176086448e-2 2.485486555759e-2 4.905294249503e-2 4.736871189900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994804730751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.811098490446e-1 6.031476469937e-1 3.999454087644e-1 6.109234004184e-1 3.857827195683e-1 5.179145808869e-1 2.618094236174e-1 5.534238595394e-1 4.661054753991e-2 5.925949214215e-2 5.945431827567e-2 5.469163826185e-2 6.073184569810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002588681933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.635332982481e-1 6.124339063302e-1 3.891312524753e-1 5.977861786066e-1 3.820687113628e-1 5.592235412674e-1 2.704729814472e-1 5.376147638143e-1 5.307931205840e-2 5.905832922799e-2 6.487557276700e-2 5.965551501502e-2 5.365531931227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036659207683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.195788034881e-1 4.960401250454e-1 4.972016412450e-1 8.299153056124e-1 4.775624377137e-1 4.339170933097e-1 1.582432083883e-1 4.737708208229e-1 4.348837265868e-2 2.278170426781e-2 6.015721764851e-3 2.974068133504e-2 4.840329203131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987128522628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972102831395e-1 5.113550299226e-1 4.495327059585e-1 7.261712362212e-1 4.438153375168e-1 4.942104437388e-1 1.865082450546e-1 5.064900891994e-1 4.600364147751e-2 3.370053076074e-2 5.307555492204e-3 3.873040554818e-2 4.809301859803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000269078526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877553538587e-1 5.119749901891e-1 4.582298756785e-1 7.631263808125e-1 4.672493737517e-1 4.978974101931e-1 1.782565615380e-1 4.735129279770e-1 4.860589602757e-2 3.451629771354e-2 4.520861939198e-3 3.010854425700e-2 4.451460459036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012957534823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958082306290e-1 5.129113335154e-1 4.801978942475e-1 7.666831057935e-1 4.918081790566e-1 4.797183990287e-1 1.756788576591e-1 4.509929886148e-1 4.803597809697e-2 3.368517264786e-2 6.196379689611e-3 2.691149862517e-2 4.432951721863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008708529705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064004916223e-1 5.027389568823e-1 4.299013730151e-1 7.642713490793e-1 4.841880621434e-1 5.172752031588e-1 1.815993189687e-1 4.614252949000e-1 5.143378604877e-2 3.504778427598e-2 4.374500525446e-3 2.670586502447e-2 4.334654406030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024933295395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.429027888283e-1 5.528373851719e-1 3.813369934031e-1 6.737300932471e-1 4.174379424121e-1 5.553391795663e-1 2.713329785574e-1 4.408882664118e-1 5.957569171520e-2 6.367760668188e-2 5.624929391261e-2 5.539077904875e-2 5.423429643819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985244621312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.099633490102e-1 5.042852712615e-1 4.579238788329e-1 7.527154045603e-1 4.587273513532e-1 4.907959175629e-1 1.657843867352e-1 4.806312456865e-1 4.770524552659e-2 3.623337859021e-2 4.155224783744e-3 3.231530632083e-2 4.400866108816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994077675812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.075983905298e-1 5.040218094488e-1 4.518045527188e-1 7.688708865371e-1 4.510262315276e-1 4.939868328124e-1 1.662824972203e-1 4.882927200058e-1 4.701988101532e-2 3.325305035827e-2 3.046477358755e-3 3.248678977517e-2 4.638755650414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988384068949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809918959419e-1 5.190014315769e-1 4.390804848937e-1 7.440949650718e-1 4.672626935025e-1 5.026799019343e-1 1.793049876941e-1 4.914635917708e-1 4.596974464411e-2 3.551456095718e-2 3.996439273807e-3 3.252693236861e-2 4.649643931871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004335172162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782519885250e-1 5.190927699500e-1 4.770416737984e-1 7.432951812140e-1 4.347361595481e-1 4.921236132742e-1 1.909732537844e-1 5.044494292924e-1 4.893368099361e-2 3.134007294418e-2 5.046345524028e-3 3.392452127912e-2 4.512648203500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997552426389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744201000116e-1 5.193461259606e-1 4.587850486690e-1 7.390505519131e-1 4.438334877030e-1 4.888901672709e-1 1.926471909174e-1 5.160705078766e-1 4.494446958114e-2 3.078944112146e-2 4.231387375097e-3 3.645783849726e-2 4.808610949227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988559384781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917051639118e-1 5.115630170473e-1 4.441554354556e-1 7.731558621742e-1 4.553732064509e-1 4.919635501776e-1 1.661101086778e-1 4.952125890605e-1 4.549445387135e-2 3.187730363949e-2 2.199055659367e-3 3.236773216326e-2 4.738190649191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996552228757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899469635215e-1 5.145745443723e-1 4.465425253684e-1 7.342617992571e-1 4.706420169708e-1 4.986236001440e-1 1.859389451846e-1 4.924918262784e-1 4.577326374118e-2 3.410881638219e-2 4.987706768260e-3 3.204081714308e-2 4.661940362496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018612329795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762549396683e-1 5.322728905165e-1 4.831910747985e-1 7.734795672822e-1 4.751067831730e-1 4.553306450547e-1 1.669084559977e-1 4.889861240476e-1 4.483434625215e-2 2.964611649631e-2 8.795718934766e-3 3.594906172526e-2 4.785660584769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017084040870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881778611760e-1 5.218692431473e-1 4.757051500048e-1 7.666841172259e-1 4.772276503903e-1 4.674164734601e-1 1.672559430203e-1 4.950688604713e-1 4.457448339720e-2 2.386245171644e-2 5.430885635148e-3 3.479113576602e-2 4.901978545951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001625340460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561459128657e-1 5.298494110359e-1 4.503656316627e-1 7.347238188038e-1 4.525486280857e-1 5.048984534686e-1 1.982767883606e-1 5.075395030976e-1 4.727873686993e-2 3.250152645682e-2 4.900280899556e-3 3.543074918812e-2 4.716589966495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954222711531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791869888203e-1 5.312602811503e-1 4.355932823435e-1 6.894701140634e-1 4.244655653564e-1 5.159435718870e-1 1.906059714236e-1 5.113856217471e-1 4.758371558401e-2 3.851705555896e-2 9.108181659705e-3 3.417538012796e-2 4.692698180834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027135094609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704043038038e-1 5.312317145333e-1 4.816417637752e-1 7.851130307568e-1 4.650149907652e-1 4.537999086411e-1 1.748720477211e-1 4.989520895947e-1 4.410421719876e-2 2.789492156585e-2 8.784466105897e-3 3.658211929951e-2 4.873952084740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985882506852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023569474704e-1 5.088462936202e-1 4.509518830618e-1 7.292239596100e-1 4.521715662978e-1 5.052405612658e-1 1.800834474199e-1 4.888717714998e-1 4.925201419308e-2 3.753794583376e-2 5.505358040838e-3 3.171049196981e-2 4.413026656900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987569138158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.202852916667e-1 4.994144100012e-1 4.434001202950e-1 7.674958903088e-1 4.573450312505e-1 4.944593112211e-1 1.630973999490e-1 4.824134179858e-1 4.708051193017e-2 3.239337945446e-2 3.376030240970e-3 3.090676567731e-2 4.590157817663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990019237187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731776009179e-1 5.225645886436e-1 4.531296155325e-1 7.223085035778e-1 4.530577949667e-1 4.961553626025e-1 1.920400922495e-1 5.105910358235e-1 4.536679658392e-2 3.349212399777e-2 4.713716229583e-3 3.593412029362e-2 4.748788576810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008938299116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964130546679e-1 5.052167359964e-1 4.761354520596e-1 7.510334916344e-1 4.309687194346e-1 4.812077361694e-1 2.015525431114e-1 5.042955954077e-1 4.683608788043e-2 2.995291464138e-2 5.574662482301e-3 3.507967907792e-2 4.467162655311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997558689504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724564044231e-1 5.182879549691e-1 4.497910044058e-1 7.634528535808e-1 4.404777277208e-1 4.984672586178e-1 1.887165916589e-1 5.057610762800e-1 4.567834309584e-2 3.074406211804e-2 3.368895204712e-3 3.333720959092e-2 4.701930783840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984320230469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849395407751e-1 5.151861338967e-1 4.404533568708e-1 7.669929885392e-1 4.551144933686e-1 4.942652332781e-1 1.686572383351e-1 4.982493532976e-1 4.563670244903e-2 3.181345820840e-2 2.680616475329e-3 3.303284676247e-2 4.729826821227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992649764739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920840121413e-1 5.149719481404e-1 4.505524732115e-1 7.259833916722e-1 4.740485518423e-1 4.957377680724e-1 1.868062327131e-1 4.881896255513e-1 4.518281716641e-2 3.371232040146e-2 6.108859663571e-3 3.284897139103e-2 4.642279277231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015109408380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760374623625e-1 5.414911588428e-1 5.131333736808e-1 7.758321589723e-1 4.924911625811e-1 4.264953985799e-1 1.538438377888e-1 4.733366908170e-1 4.342668085941e-2 2.786683234809e-2 1.078281985927e-2 3.314035355382e-2 4.723147813400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988072552823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686143717824e-1 5.309554622953e-1 4.100603024947e-1 6.983535210421e-1 4.470301056043e-1 5.381450247261e-1 2.013468110065e-1 5.148296211872e-1 4.939526308635e-2 3.918713841503e-2 7.435417304212e-3 3.543020445068e-2 4.728930942812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990473208187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577019519314e-1 5.292894715480e-1 4.459029414852e-1 7.440389107990e-1 4.467653796038e-1 5.021625723873e-1 1.901423597289e-1 5.092137800943e-1 4.659296882565e-2 3.208914076299e-2 4.746753033186e-3 3.434627763985e-2 4.748070034732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967496349115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962087579254e-1 5.191216129592e-1 4.339183253854e-1 7.026321764093e-1 4.408954197964e-1 5.177586845901e-1 1.849497204035e-1 4.986200622623e-1 4.807530789362e-2 3.868113581327e-2 7.363002825083e-3 3.297456805210e-2 4.629757479884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009289226017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867957223874e-1 5.163755779483e-1 4.363716362848e-1 7.550323192429e-1 4.566783432502e-1 4.971808182910e-1 1.827381579286e-1 5.070429713200e-1 4.650378516286e-2 3.418549336489e-2 5.560344191519e-3 3.621896519686e-2 4.860509144760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975029411133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911198118766e-1 5.318042460369e-1 4.631098541090e-1 7.181359133381e-1 4.501038758145e-1 4.852172154961e-1 1.646496767275e-1 4.987186447514e-1 4.696237491000e-2 3.529659022804e-2 8.916918928918e-3 3.412796147473e-2 4.686632744159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985754396484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992504943678e-1 5.123039907533e-1 4.225236980343e-1 7.409862081149e-1 4.467452886674e-1 5.249834856681e-1 1.789793044221e-1 4.898248969836e-1 4.892736681586e-2 3.969790936487e-2 5.158554925095e-3 3.027030565933e-2 4.610289270749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994476158429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676275842115e-1 5.242773964610e-1 4.604683572494e-1 7.497591925211e-1 4.454934748013e-1 4.995925766928e-1 1.814367051092e-1 4.999456870571e-1 4.720860248657e-2 3.532139995544e-2 3.801448725407e-3 3.328091631672e-2 4.626281684106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004137894292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907341677877e-1 5.111705230969e-1 4.825458705872e-1 7.625381857705e-1 4.348826274243e-1 4.720286480328e-1 1.798018934270e-1 5.079582391602e-1 4.563802114418e-2 2.976786538767e-2 4.367604762707e-3 3.511954821593e-2 4.758469949488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993879349473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760636573154e-1 5.185366281176e-1 4.429667599123e-1 7.519563845724e-1 4.523774233237e-1 5.017584932269e-1 1.819353622373e-1 5.015301039610e-1 4.678473479086e-2 3.255511786531e-2 3.238921386923e-3 3.693755274656e-2 4.723821001658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000807468204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680180675995e-1 5.204335620457e-1 4.563188717497e-1 7.512287921280e-1 4.491086158957e-1 4.923115348326e-1 1.943964035813e-1 5.054645232780e-1 4.536601609354e-2 3.170978207466e-2 3.925466087874e-3 3.403466793865e-2 4.849116489925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990136900315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057159309457e-1 5.087578185159e-1 4.389488072001e-1 7.404139092067e-1 4.671954905217e-1 5.026485710620e-1 1.763217130370e-1 4.852399352528e-1 4.747220141309e-2 3.566545736785e-2 5.235388165248e-3 3.156574994458e-2 4.495592768204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937262191718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.708487273939e-1 6.215762888283e-1 3.872865788223e-1 5.836243582117e-1 4.030487502899e-1 5.723125265041e-1 2.461443061102e-1 4.975364308613e-1 5.531250436083e-2 5.065347817074e-2 5.141106166844e-2 4.991683171788e-2 4.759034877843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026001631155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586396774013e-1 5.314719522255e-1 4.681036449796e-1 7.582806863696e-1 4.692620291034e-1 4.894796419517e-1 1.835280734673e-1 5.005448580886e-1 4.530432370495e-2 2.765805717803e-2 4.694669676791e-3 3.828231970892e-2 5.075169729957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009746162686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164994373424e-1 5.007269262173e-1 4.432537526370e-1 7.618273415894e-1 4.751454844656e-1 4.906712721811e-1 1.725336685368e-1 4.864021398542e-1 4.597761915576e-2 3.015890045563e-2 5.869765844515e-3 3.401698469844e-2 4.666286970836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927706385391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.553327664108e-1 6.186161419792e-1 3.575166862642e-1 5.679723962615e-1 3.581059361148e-1 5.518459399485e-1 2.773014665438e-1 5.656648952474e-1 4.939211730204e-2 5.957136782805e-2 5.420791109599e-2 5.396225609045e-2 5.821650430458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035311814032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610653402543e-1 5.291356918844e-1 4.622150886091e-1 7.680395455516e-1 4.663901965376e-1 5.034506911001e-1 1.914219494398e-1 4.872643528963e-1 4.884321750498e-2 3.325514369938e-2 7.071790498507e-3 2.981198951483e-2 4.734681654098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018694055331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649811978930e-1 5.410143460641e-1 4.848492425736e-1 7.525333306116e-1 4.869338402014e-1 4.884576206768e-1 1.772372807338e-1 4.583386625859e-1 4.899995734089e-2 3.477522435230e-2 9.530011841876e-3 2.652459290158e-2 4.451874755418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983415392291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850196891659e-1 5.171968485852e-1 4.154855474859e-1 7.311712096565e-1 4.339499857100e-1 5.231420120665e-1 1.903973320742e-1 5.166389429137e-1 4.681336155944e-2 3.452077721588e-2 4.510189537425e-3 3.605760333707e-2 4.851189298306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988067447354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824349626795e-1 5.176812812185e-1 4.357615731699e-1 7.331528246777e-1 4.371317791651e-1 5.125542759732e-1 1.893762862462e-1 5.106354496248e-1 4.736731963724e-2 3.474988825511e-2 5.466626965624e-3 3.437490427380e-2 4.738027546680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990159193509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777092182601e-1 5.286522592346e-1 4.489960175170e-1 7.307765828327e-1 4.502323104554e-1 5.109772943092e-1 1.811146102587e-1 4.910451798374e-1 4.836001603329e-2 3.781174616360e-2 6.842048498742e-3 3.178334834960e-2 4.585856175897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896856311026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.430701951032e-1 5.810651066226e-1 4.496576761803e-1 5.806717250990e-1 3.994257608832e-1 5.166062631484e-1 2.007648255641e-1 5.233407644697e-1 5.146653775748e-2 3.711463610134e-2 2.406541488055e-2 4.061162696334e-2 4.899577825256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961599732220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.649089096298e-1 6.112674039542e-1 3.608699309896e-1 5.809798067571e-1 3.892674468068e-1 5.365387341337e-1 2.940741561288e-1 5.300388294137e-1 5.822674137740e-2 6.014061199663e-2 6.185142163257e-2 6.080017348740e-2 5.263556591259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929405042376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.088444802992e-1 6.054183332072e-1 4.411415450866e-1 5.954018168298e-1 4.212924784661e-1 4.897105823702e-1 2.052810237878e-1 5.468285958576e-1 4.874164005783e-2 3.806701812953e-2 2.963788995313e-2 4.878897367432e-2 5.025066465622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009845990763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945337317379e-1 5.071423419223e-1 4.684779044085e-1 7.629078529568e-1 4.588295448684e-1 4.847253879814e-1 1.918312494430e-1 4.804310261741e-1 4.608432862018e-2 3.315529811356e-2 6.338442894186e-3 3.041003314218e-2 4.497884850093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.889520193225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614496778301e-1 5.734217710513e-1 4.521086126761e-1 5.907200500266e-1 4.190374483686e-1 5.086422171027e-1 1.910072654003e-1 4.923783848153e-1 5.173363931074e-2 3.637705109265e-2 2.427520047013e-2 4.082200379252e-2 4.754687128775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016916240241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.403904891067e-1 5.804494720176e-1 5.092134757764e-1 7.348385251571e-1 5.157231741817e-1 4.700652770717e-1 1.499792765866e-1 4.350318932421e-1 4.777561214226e-2 4.508299660571e-2 1.651896661288e-2 2.710030187823e-2 4.474677986209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994976553697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037786476946e-1 5.063491065006e-1 4.806199081529e-1 7.341318968636e-1 4.457666592576e-1 4.774450482287e-1 1.930161692426e-1 4.929085691675e-1 4.577129260883e-2 3.043735477758e-2 5.756293630998e-3 3.524833876494e-2 4.374726880630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991199546283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898508929307e-1 5.159330226294e-1 4.530937562795e-1 7.288261894253e-1 4.648556544931e-1 4.924402634574e-1 1.880104588278e-1 4.963689299314e-1 4.533707891439e-2 3.194480128013e-2 5.184748435346e-3 3.257882639383e-2 4.677492328415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995110583150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.356356610711e-1 5.921372432253e-1 5.009549774520e-1 6.926214935190e-1 5.124817813911e-1 4.794925256933e-1 1.605987241257e-1 4.364200282763e-1 4.897058587194e-2 4.615360713417e-2 1.845261224610e-2 2.683866520721e-2 4.435267793626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923211346836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847760299715e-1 6.025021762303e-1 4.089684005059e-1 5.644277250568e-1 4.070542186930e-1 5.196575784858e-1 2.820264530600e-1 4.918773164689e-1 5.586810650054e-2 5.205780977194e-2 5.060460644204e-2 5.367928801449e-2 4.971163763439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018593556575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907136488183e-1 5.308611460598e-1 5.234534814613e-1 7.864941532446e-1 4.911261480962e-1 4.146826155462e-1 1.500822367718e-1 4.728016185236e-1 4.244485757766e-2 2.584666469526e-2 9.594938009677e-3 3.310330081002e-2 4.738874696098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968821741126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992712347460e-1 5.158765745768e-1 4.350897889912e-1 7.075285213858e-1 4.445088706890e-1 5.145318347828e-1 1.836018624396e-1 4.966800381136e-1 4.803565788679e-2 3.754287999084e-2 6.086640111896e-3 3.407158761294e-2 4.599624979869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.902411284897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.699564019538e-1 6.101237463448e-1 4.019565836124e-1 5.526928398778e-1 3.843282288484e-1 5.339880072591e-1 2.737509624365e-1 5.244199502526e-1 5.503715897161e-2 4.961645083879e-2 4.393196855196e-2 5.415793814860e-2 4.845104780052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936880994141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922040756239e-1 5.409902154037e-1 4.506317269225e-1 6.638911004915e-1 4.251431737952e-1 5.071415837465e-1 1.705703433171e-1 5.038223170407e-1 4.900960402637e-2 3.370690547260e-2 1.283604741784e-2 3.870388275798e-2 4.823001812475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008754141870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000742193073e-1 5.082067342235e-1 4.409646439639e-1 7.718273121670e-1 4.518143973892e-1 4.899255705507e-1 1.770725114535e-1 5.035268826179e-1 4.585351806530e-2 3.164266534099e-2 4.535833281880e-3 3.551794792347e-2 4.779190558519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980232623363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799665457183e-1 5.202461463168e-1 4.652793789279e-1 7.370422701604e-1 4.443855024790e-1 4.887972280036e-1 1.783641603398e-1 5.032177871048e-1 4.530637826108e-2 3.232339653706e-2 3.890006161728e-3 3.487253402217e-2 4.654128933082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948499201415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854318117618e-1 5.411576565438e-1 4.431823534068e-1 6.720724951563e-1 4.205695029027e-1 5.158645441249e-1 1.820728937733e-1 5.109124619672e-1 4.916583974232e-2 3.265897166448e-2 1.299548159414e-2 3.508579615265e-2 4.732939262419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977662441863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.355138079977e-1 5.907786554264e-1 4.832254599583e-1 6.735898524054e-1 4.975748676344e-1 4.848878193428e-1 1.636010640730e-1 4.629837206949e-1 4.738669590342e-2 4.382880294111e-2 1.752786613592e-2 2.907299686023e-2 4.769083248917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003974408560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994281699784e-1 5.068947217049e-1 4.749303826009e-1 7.467844947976e-1 4.474498456432e-1 4.738252572093e-1 1.929610539787e-1 5.012686866571e-1 4.516881322919e-2 2.874831877683e-2 5.408661178600e-3 3.505456000421e-2 4.605144280111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995494298417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046795289952e-1 5.073570120536e-1 4.521268152547e-1 7.542040062565e-1 4.668053183577e-1 5.017673407319e-1 1.746497632743e-1 4.714016180949e-1 4.754835229232e-2 3.679233526361e-2 4.461720206205e-3 2.919339095537e-2 4.450709668068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001388304708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835870849829e-1 5.353424644125e-1 4.764713258794e-1 7.320341257089e-1 4.980560964619e-1 4.887165973008e-1 1.608373231893e-1 4.621070398535e-1 4.761577837138e-2 3.496644405589e-2 8.591032111016e-3 2.702851792037e-2 4.603447445998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983728613938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.426502629053e-1 6.202097329311e-1 3.425274520165e-1 5.694221382034e-1 3.743475172941e-1 5.616369210528e-1 3.032076986384e-1 5.582028080561e-1 6.006325375345e-2 6.436798380581e-2 6.713649214369e-2 6.778614931073e-2 5.217020382627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923162935083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.174235099098e-1 6.055456315710e-1 4.417042643835e-1 6.034266149808e-1 4.427299833091e-1 4.864356251428e-1 1.965244895710e-1 5.137984568334e-1 5.003866858649e-2 3.961853542923e-2 3.436675528276e-2 4.414314954607e-2 4.740725053707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004185220923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810200562330e-1 5.224362302620e-1 4.548493618700e-1 7.477611709773e-1 4.584407896477e-1 5.059476953731e-1 1.864135186456e-1 4.796883648109e-1 4.957913045912e-2 3.705232910701e-2 6.410019697986e-3 2.971252611301e-2 4.487402772654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004262442669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564830042415e-1 5.357940985621e-1 4.497472630865e-1 7.262028491828e-1 4.426373709354e-1 5.013555297874e-1 1.934399848787e-1 5.264292509674e-1 4.724266380987e-2 2.913598562715e-2 7.200636167801e-3 3.817003099559e-2 5.042377442660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987563381237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917605902691e-1 5.132303012595e-1 4.209466234257e-1 7.368405541967e-1 4.385686944755e-1 5.183085125443e-1 1.909623008533e-1 5.062607017868e-1 4.706096654354e-2 3.480558651209e-2 4.861614745354e-3 3.552954596064e-2 4.842738866407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986755722102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801705993678e-1 5.183010243152e-1 4.268862241626e-1 7.257335752683e-1 4.232914305401e-1 5.136532165817e-1 1.966276211368e-1 5.310030798042e-1 4.608143753780e-2 3.458322604874e-2 4.061195563673e-3 3.679834144791e-2 4.956475032738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994426161791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748070434742e-1 5.204010659174e-1 4.594346759552e-1 7.505179426218e-1 4.414107218733e-1 4.949285067891e-1 1.855016193599e-1 5.064037263103e-1 4.608717224240e-2 3.059341269438e-2 4.123981835500e-3 3.337129163802e-2 4.684500107982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977704986192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813991533254e-1 5.184414345787e-1 4.231646879907e-1 7.295274179241e-1 4.238555272160e-1 5.298149236589e-1 1.882160095004e-1 5.135927000096e-1 5.026759345586e-2 3.708354350865e-2 3.682869572004e-3 3.357285712178e-2 4.508626832935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987502085726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764304072690e-1 5.192789687433e-1 4.247698978644e-1 7.230869177585e-1 4.321433567996e-1 5.231418677474e-1 2.010899894219e-1 5.173979349372e-1 4.821033491007e-2 3.500714823801e-2 5.762370374166e-3 3.379963400313e-2 4.738325765945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984440010914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652197606674e-1 5.263378536555e-1 4.401414778011e-1 7.397426447787e-1 4.362255651435e-1 5.113001072107e-1 1.835465869476e-1 5.160850896816e-1 4.739089893037e-2 3.354697136156e-2 2.984330016604e-3 3.438628697108e-2 4.753243774887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987233255732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828808145854e-1 5.187118263100e-1 4.499053187415e-1 7.533794487334e-1 4.514145892439e-1 4.946591534004e-1 1.714945473138e-1 5.033972256280e-1 4.544824200761e-2 3.226962327873e-2 3.206826798220e-3 3.283218114877e-2 4.763345854191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998245394147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778877843030e-1 5.190942617034e-1 4.683182569488e-1 7.410872227052e-1 4.430468987490e-1 4.848629214388e-1 1.926537442146e-1 5.091754546220e-1 4.559699423589e-2 3.183276643321e-2 5.294256522339e-3 3.250381418302e-2 4.689101808785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981206133880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651531688037e-1 5.275549243172e-1 4.425203206269e-1 7.239593634212e-1 4.311382363274e-1 5.152184720051e-1 1.921394854912e-1 5.172351267336e-1 4.779654456284e-2 3.405242655796e-2 3.010262736875e-3 3.458221183637e-2 4.684559045983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004409843247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786527940311e-1 5.230214568641e-1 4.496318446456e-1 7.486991959722e-1 4.290107865610e-1 5.075299794474e-1 1.847046915589e-1 5.128757966632e-1 4.726588115053e-2 3.568145376436e-2 7.990356331626e-3 3.297203724824e-2 4.637356900917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908662409093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.805061707591e-1 6.052039586494e-1 3.937154574722e-1 5.773856923914e-1 3.904016308474e-1 5.514431811254e-1 2.410331690411e-1 5.574240811780e-1 4.990900899911e-2 4.332198447075e-2 3.063425380192e-2 4.037402930611e-2 4.730979105156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980881442622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927009184101e-1 5.215325728287e-1 4.349550443230e-1 7.277656563780e-1 4.481202003772e-1 5.137084048880e-1 1.725622332700e-1 4.956027211484e-1 4.786816463630e-2 4.099643363572e-2 7.738990917014e-3 3.142959694376e-2 4.590050486549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971965446337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.571805688606e-1 5.517456175733e-1 4.238549232226e-1 6.961768476851e-1 4.352139306793e-1 5.247401810356e-1 1.809534572027e-1 5.208409759745e-1 4.806671818353e-2 3.751210159105e-2 1.168190511046e-2 3.655311045691e-2 4.744510876134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941975150220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.252799757100e-1 5.765770344869e-1 4.101481047454e-1 6.573521250649e-1 3.983182579461e-1 5.383057436079e-1 1.993503293561e-1 5.447670457715e-1 4.889095322731e-2 3.684607772173e-2 1.959427211697e-2 3.807019651955e-2 4.847503394600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982902769682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.379043304459e-1 5.544754936172e-1 4.403174758230e-1 6.875464775445e-1 4.209701744265e-1 5.281634652747e-1 2.066743078851e-1 5.239760384768e-1 4.975447775371e-2 4.046187110608e-2 1.272680500442e-2 3.340137814757e-2 4.653047417652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979871336129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878418980909e-1 5.163030458839e-1 4.513612878309e-1 7.478351538228e-1 4.571912993644e-1 4.878310640461e-1 1.768804639617e-1 4.964551741643e-1 4.503843954738e-2 3.099965824039e-2 4.248889593471e-3 3.090531375687e-2 4.697964782567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979043023465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942340302552e-1 5.186154266767e-1 4.505492006968e-1 7.177951752635e-1 4.501303354309e-1 5.045952711641e-1 1.814229979439e-1 4.938877584442e-1 4.833742635492e-2 3.354625117628e-2 7.968484854708e-3 3.264064569578e-2 4.532001950850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992972075212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823566660472e-1 5.208963956450e-1 4.394698938269e-1 7.405432725211e-1 4.291637087786e-1 5.076811705211e-1 1.853964288527e-1 5.181494689839e-1 4.718558341385e-2 3.142094145403e-2 6.824232600788e-3 3.579955350892e-2 4.808475905807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982990092596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708190527609e-1 5.247712447963e-1 4.281138008006e-1 7.181580380212e-1 4.192076497745e-1 5.268801136454e-1 1.997034556885e-1 5.272133510268e-1 4.884315262466e-2 3.386275093668e-2 4.342215407928e-3 3.399192468430e-2 4.708334242803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987904833674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.550359911001e-1 5.299037232060e-1 4.476102825201e-1 7.328469445382e-1 4.349453204234e-1 5.021629500230e-1 1.979752720310e-1 5.229959641927e-1 4.663869870707e-2 3.150304700950e-2 4.628242045681e-3 3.327191896150e-2 4.838647891533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984344064592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.605865060339e-1 5.278952528467e-1 4.410406539705e-1 7.401812072737e-1 4.304192823278e-1 5.146983087174e-1 1.900288752879e-1 5.156553887701e-1 4.784267879217e-2 3.231284197691e-2 2.841027964098e-3 3.389623406759e-2 4.694580656343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979917445219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690943690732e-1 5.250883168401e-1 4.258401491887e-1 7.053302371946e-1 4.240813689187e-1 5.248036205635e-1 2.075718146092e-1 5.279650478372e-1 4.753460673864e-2 3.428730380317e-2 6.706750830683e-3 3.446121881242e-2 4.715264080850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989233790244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736681400962e-1 5.235027559895e-1 4.286218632476e-1 7.250485707312e-1 4.127393970336e-1 5.244596581546e-1 1.950597820130e-1 5.342224330563e-1 4.896069285528e-2 3.376693978579e-2 6.366784728831e-3 3.510544830857e-2 4.771132424362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994553618225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968161141232e-1 5.157533452474e-1 4.408749863943e-1 7.420933576210e-1 4.506464148269e-1 5.056180692341e-1 1.787117737294e-1 4.975876465837e-1 4.741653012057e-2 3.446310028627e-2 7.586171987223e-3 3.012716371557e-2 4.685894435520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971641006681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875297390805e-1 5.226015997273e-1 4.292948331447e-1 6.969887802922e-1 4.310086949532e-1 5.247105218144e-1 1.896383419849e-1 5.180753184497e-1 4.822864891120e-2 3.440056416177e-2 7.397269072660e-3 3.474152378184e-2 4.702517130701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992159763455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778627323297e-1 5.222283248771e-1 4.355765535138e-1 7.374571511049e-1 4.285173236427e-1 5.134828792308e-1 1.884605356634e-1 5.205753148987e-1 4.762610886972e-2 3.064497332715e-2 5.654842088769e-3 3.596933108296e-2 4.810369282521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962148231935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.431942738754e-1 5.489944750729e-1 4.228299994655e-1 6.640407459098e-1 4.105557378346e-1 5.371140947454e-1 2.144188915128e-1 5.393203328363e-1 4.930377436173e-2 3.773064829493e-2 1.202913237895e-2 3.516566756890e-2 4.745045807785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992417730063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910684930458e-1 5.124975149803e-1 4.505026952062e-1 7.539309191459e-1 4.604048461688e-1 4.978538775147e-1 1.789010054710e-1 4.877985101364e-1 4.619331790819e-2 3.280140672967e-2 4.281057983291e-3 3.041291784392e-2 4.577116792894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954825378440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640712863639e-1 5.468753691855e-1 4.376557451030e-1 6.834049849446e-1 4.419653818003e-1 5.136476350453e-1 1.855713039642e-1 5.056054351613e-1 4.799621232929e-2 3.573860591142e-2 1.280779562808e-2 3.320139454823e-2 4.628422845441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972127630412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.560348309200e-1 5.453771778560e-1 4.244245411626e-1 7.042807181783e-1 4.094567540781e-1 5.182599507461e-1 1.973656920335e-1 5.384221629352e-1 4.748055448730e-2 3.244280195862e-2 1.267785232228e-2 3.743710500511e-2 4.846748872909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998964773704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729058444623e-1 5.236871558830e-1 4.282139215331e-1 7.240977991580e-1 4.218632964973e-1 5.245362542062e-1 2.042545900836e-1 5.268098770976e-1 4.888279121399e-2 3.394013193372e-2 8.218173463575e-3 3.419282688691e-2 4.736211128425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004386929846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734738448748e-1 5.223657525664e-1 4.834590694406e-1 7.408194931233e-1 4.471353667963e-1 4.770466465319e-1 1.899667185370e-1 5.068015692331e-1 4.511245512892e-2 3.214325211710e-2 6.040237883183e-3 3.286239116916e-2 4.716013244391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982305965602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655534391257e-1 5.251420152495e-1 4.452911918048e-1 7.459480060945e-1 4.309916920184e-1 5.108289045665e-1 1.846882471499e-1 5.096556006920e-1 4.814947897206e-2 3.353711410066e-2 2.901818043310e-3 3.400827578257e-2 4.561018200253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976315194132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763321139283e-1 5.222517189066e-1 4.348943383156e-1 7.103506655378e-1 4.255711327488e-1 5.207800117250e-1 1.970186941066e-1 5.194351744213e-1 4.805603401316e-2 3.498076012429e-2 6.281164309372e-3 3.454947572479e-2 4.581391027010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987453488070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801951522841e-1 5.196623496731e-1 4.397265701964e-1 7.316592024642e-1 4.247837232340e-1 5.140265811848e-1 1.928996340392e-1 5.199712306651e-1 4.817811175292e-2 3.271483799690e-2 4.044400854092e-3 3.272060217571e-2 4.687109154945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979683548520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723778643506e-1 5.372319593581e-1 4.227358810021e-1 7.113725743538e-1 4.433698906384e-1 5.231909748552e-1 1.853034824898e-1 5.093036760855e-1 4.760106035698e-2 3.694918741545e-2 1.090497780906e-2 3.160804512405e-2 4.773397468047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946946476235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.394997235953e-1 5.597082769743e-1 4.080511180232e-1 6.604331019136e-1 4.107516261135e-1 5.398258592771e-1 2.092599015384e-1 5.358644408443e-1 4.856487158056e-2 3.548339698057e-2 1.506745692021e-2 3.658220056276e-2 4.785450191135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989082875530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643589782160e-1 5.358654566472e-1 4.296167371089e-1 7.226728332009e-1 4.246906347116e-1 5.187199563078e-1 1.881400477838e-1 5.294626013347e-1 4.773620673072e-2 3.320503087960e-2 9.388375887437e-3 3.665944810044e-2 4.856656862121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977754897378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.457563701818e-1 5.428931449101e-1 4.231643585697e-1 6.732836549397e-1 4.153636861547e-1 5.358289778443e-1 2.183999928850e-1 5.434012684573e-1 4.898808334146e-2 3.666024634818e-2 1.026934343877e-2 3.517752030940e-2 4.856824999762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991061161944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897491478937e-1 5.147492466130e-1 4.479474440165e-1 7.528287811379e-1 4.666882331667e-1 4.921512482655e-1 1.785993562529e-1 4.912337571299e-1 4.515718114248e-2 3.050869872704e-2 4.395560768109e-3 3.018803327464e-2 4.686447355535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977929295598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817548927211e-1 5.265725639671e-1 4.432830158282e-1 7.147828420779e-1 4.436273831234e-1 5.087773484020e-1 1.840446325066e-1 5.042423566775e-1 4.783294093682e-2 3.300448961508e-2 9.165643253112e-3 3.419633065512e-2 4.664485583393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989918252755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734231259467e-1 5.260721294306e-1 4.268670481590e-1 7.261968582541e-1 4.202637071961e-1 5.213781802864e-1 1.919297925873e-1 5.318447725717e-1 4.825207831303e-2 3.234287768068e-2 6.661481172063e-3 3.623939438784e-2 4.844680677000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984098891162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649915559712e-1 5.264192993006e-1 4.235724828653e-1 7.237560976154e-1 4.258433268876e-1 5.287669212699e-1 2.003045454534e-1 5.233173107251e-1 4.803827338641e-2 3.306204620545e-2 3.439224983186e-3 3.505217713522e-2 4.753562936297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950824516741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.122838396218e-1 5.913129431143e-1 4.366396488952e-1 6.406915794673e-1 4.037697961459e-1 5.245434137333e-1 2.020071727121e-1 5.473914756339e-1 4.838170736087e-2 3.747728449594e-2 2.054397784675e-2 3.805193914049e-2 4.772973857288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010811579984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804130897860e-1 5.195173749676e-1 4.825938508302e-1 7.668527450531e-1 4.548634002040e-1 4.680028613798e-1 1.774956675421e-1 4.958521384385e-1 4.517961298699e-2 3.121343751781e-2 7.546350968562e-3 3.332640323327e-2 4.795464707607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986028472227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018539084602e-1 5.095163372256e-1 4.579631175479e-1 7.458826829446e-1 4.525231356408e-1 4.906183251807e-1 1.740588344079e-1 4.957565052149e-1 4.627873790523e-2 3.045601517575e-2 4.661746551039e-3 3.040521312577e-2 4.605391284622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980698567566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825379210732e-1 5.179710012146e-1 4.408507034975e-1 7.556283957746e-1 4.363263551553e-1 5.040836137189e-1 1.707310186925e-1 5.109782895899e-1 4.586177303781e-2 3.320610378695e-2 2.064112227925e-3 3.281542108642e-2 4.764385871074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997313587977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598012393942e-1 5.271972457123e-1 4.502106544293e-1 7.117067071825e-1 4.225510960495e-1 5.201436793784e-1 2.136667126325e-1 5.240602982625e-1 4.900023665421e-2 3.296442305025e-2 5.322855454386e-3 3.424362266566e-2 4.644481711158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997116084696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814222248141e-1 5.177491937788e-1 4.322727282793e-1 7.320204966861e-1 4.385343890998e-1 5.185508690207e-1 1.944191957675e-1 5.125119261796e-1 4.729648150278e-2 3.493761878342e-2 5.791327638816e-3 3.445819064571e-2 4.715144249962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984543464363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727410128963e-1 5.221637343151e-1 4.277078833129e-1 7.518893284997e-1 4.418920286625e-1 5.220351380163e-1 1.755307578855e-1 5.057842715097e-1 4.830027324624e-2 3.528650272428e-2 1.881791277734e-3 3.282680879151e-2 4.650393322557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002910835159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814346342459e-1 5.161498912363e-1 4.671376681071e-1 7.279814058010e-1 4.428357969668e-1 4.920251159890e-1 1.986817700825e-1 5.134552857412e-1 4.652731141641e-2 2.938004945952e-2 5.742211253218e-3 3.415734840574e-2 4.740234645441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992919499030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616717529623e-1 5.307395267864e-1 4.492948072266e-1 7.101212988228e-1 4.175159726435e-1 5.148777564858e-1 2.056498894335e-1 5.291739217652e-1 4.835541076362e-2 3.367748625440e-2 7.976101924074e-3 3.576791855459e-2 4.809765540772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980932718559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774593993938e-1 5.215172980049e-1 4.418001038571e-1 7.302928568235e-1 4.436361355243e-1 5.037739913338e-1 1.876726944012e-1 5.117851830384e-1 4.592979290809e-2 3.140014133597e-2 4.827072951729e-3 3.342007173946e-2 4.741797724696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979015220752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837931069461e-1 5.188234123412e-1 4.376451099305e-1 7.508064837760e-1 4.378221944878e-1 5.067319809533e-1 1.693831488934e-1 5.115325469636e-1 4.685264775976e-2 3.230866281132e-2 2.060822648067e-3 3.362729440489e-2 4.762780883558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992891418972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766103022758e-1 5.195310710438e-1 4.369922214570e-1 7.543543997542e-1 4.461668399264e-1 5.127773735645e-1 1.782377079102e-1 5.062336017019e-1 4.756413181394e-2 3.291592351499e-2 1.944750654525e-3 3.212414105946e-2 4.743895429570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945083415580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220222830817e-1 5.723337745219e-1 4.255070975605e-1 6.453042722643e-1 3.928450832509e-1 5.375422395420e-1 2.176936663974e-1 5.446482721427e-1 4.946171087944e-2 3.494807764102e-2 1.765835181022e-2 3.776273728747e-2 4.735584920001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963410889420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.352936408924e-1 5.686597530913e-1 4.543698410313e-1 6.948139214857e-1 4.222595516063e-1 4.919065877422e-1 1.871736203052e-1 5.299897919238e-1 4.471044953808e-2 3.214935137960e-2 1.643204341593e-2 3.596586375975e-2 4.968647324871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991471066614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015101198528e-1 5.095205889657e-1 4.549925395227e-1 7.328188060677e-1 4.461002708396e-1 4.939239729895e-1 1.839907692176e-1 5.059882691052e-1 4.650621940543e-2 3.089742265671e-2 5.661872718055e-3 3.298258881288e-2 4.657762645997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988251042631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777227405814e-1 5.193702258432e-1 4.425788291875e-1 7.523098665645e-1 4.387343030328e-1 5.034373778692e-1 1.758175292326e-1 5.156506629622e-1 4.589384108837e-2 3.287544443051e-2 2.084743863549e-3 3.330935181577e-2 4.846612615902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988042559231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592398889395e-1 5.275470909198e-1 4.513216293518e-1 7.271189654267e-1 4.206583578919e-1 5.141522731077e-1 2.006523283127e-1 5.222709843283e-1 4.798041248635e-2 3.107203852903e-2 4.870676425048e-3 3.458068925646e-2 4.657722425560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994390180982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836164509962e-1 5.169954540087e-1 4.429056313977e-1 7.418639267650e-1 4.437929603940e-1 5.072302122446e-1 1.869002209485e-1 5.075181794247e-1 4.669701424949e-2 3.161744671339e-2 4.923112872931e-3 3.328902058829e-2 4.704055037840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984419439566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800287056394e-1 5.198977591937e-1 4.400596835912e-1 7.482617474785e-1 4.415990223474e-1 5.125470102834e-1 1.719262050886e-1 5.068281908489e-1 4.767908930194e-2 3.362047459241e-2 1.920874612963e-3 3.332565379940e-2 4.672502278803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999027207775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929281042794e-1 5.109572020298e-1 4.712775287999e-1 7.364271646797e-1 4.472491596133e-1 4.865626726422e-1 1.912789932470e-1 5.026738032728e-1 4.584740157738e-2 2.930378327270e-2 5.887340316525e-3 3.237723977132e-2 4.625681427338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931094303127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.149603512719e-1 5.809838317110e-1 4.220673121897e-1 6.384587807885e-1 3.989228499490e-1 5.398217411857e-1 2.112596803085e-1 5.359460134319e-1 4.944231776176e-2 3.657732951361e-2 1.961187657452e-2 3.663639899317e-2 4.640581944751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992768551228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866620026552e-1 5.168392839166e-1 4.452438044562e-1 7.347009381506e-1 4.366229153214e-1 5.068719698642e-1 1.871872221424e-1 5.131314094868e-1 4.677884531612e-2 3.227575887300e-2 5.340031920109e-3 3.378215826995e-2 4.733221085562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983186647996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770854463017e-1 5.213749054325e-1 4.354788656211e-1 7.458551901089e-1 4.406288796458e-1 5.141754787405e-1 1.759577563293e-1 5.093701769402e-1 4.756754556101e-2 3.319934988211e-2 2.026726082453e-3 3.342299565517e-2 4.704333169542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990842818113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822639811469e-1 5.171513189740e-1 4.450765661127e-1 7.569238253828e-1 4.403120546248e-1 5.025791517974e-1 1.756359017864e-1 5.104019778906e-1 4.640374973265e-2 3.173911650959e-2 2.220300663787e-3 3.228038048542e-2 4.785449300639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989132171819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752598748681e-1 5.230263306079e-1 4.452989639752e-1 7.167046681078e-1 4.234128197176e-1 5.154502105725e-1 1.974680584472e-1 5.219188403457e-1 4.831715801538e-2 3.430395737305e-2 6.377350472627e-3 3.431462325374e-2 4.727931606196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971269620721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564699233994e-1 5.527793929362e-1 4.568153868320e-1 7.068134412764e-1 4.398591866827e-1 4.949720911627e-1 1.798378198230e-1 5.094557391935e-1 4.586731430701e-2 3.259970544242e-2 1.390854957314e-2 3.395063728189e-2 4.794043281093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990073378834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972871995378e-1 5.123855890245e-1 4.570249903245e-1 7.279323835572e-1 4.468152236410e-1 4.970524424260e-1 1.828197563528e-1 5.057429101426e-1 4.682292476359e-2 3.132260254166e-2 5.065964635385e-3 3.313456403823e-2 4.666682784882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994550692400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820893447982e-1 5.159239425597e-1 4.451463941192e-1 7.656782552315e-1 4.507126998654e-1 4.993475651355e-1 1.724497109113e-1 5.019527631903e-1 4.695516392633e-2 3.175137279832e-2 2.262865229385e-3 3.302263525370e-2 4.725797938136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993117492924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.530043448507e-1 5.311040808146e-1 4.431736141838e-1 7.237445559511e-1 4.295432128923e-1 5.213549743058e-1 2.049156512317e-1 5.206035006692e-1 4.811756929013e-2 3.152449935235e-2 4.792849858216e-3 3.412029584837e-2 4.711834367580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984490386954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718791741250e-1 5.230599558442e-1 4.324460270862e-1 7.329003742136e-1 4.452812390008e-1 5.135776639559e-1 1.919264052519e-1 5.108348667208e-1 4.666384612769e-2 3.256904597710e-2 4.236469330470e-3 3.226557817774e-2 4.684974114236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991696642673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751454246207e-1 5.208554512583e-1 4.454791390336e-1 7.486420084485e-1 4.383072802341e-1 5.095491218445e-1 1.776182004643e-1 5.107556802392e-1 4.787228651649e-2 3.341657345736e-2 2.099296873765e-3 3.461403448361e-2 4.734214519875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005476890860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.242423214275e-1 4.975837643340e-1 4.724830524491e-1 7.636710120545e-1 4.703326429912e-1 4.573901893836e-1 1.617747803701e-1 5.026686390449e-1 4.311985598186e-2 2.459363743482e-2 3.491486522364e-3 3.467093159220e-2 4.945457727355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985361846073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.581803733738e-1 5.307030294738e-1 4.349840424579e-1 6.927313836553e-1 4.193812552988e-1 5.288165052735e-1 2.126076478589e-1 5.353954739172e-1 4.808656405827e-2 3.554651129807e-2 4.923689620086e-3 3.573987926968e-2 4.826549051762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984324078952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723845838959e-1 5.230313724503e-1 4.409059889400e-1 7.446136225511e-1 4.335864197656e-1 5.005207088498e-1 1.832720914959e-1 5.228694401596e-1 4.555609648836e-2 3.101708858077e-2 3.417233930956e-3 3.421213294202e-2 4.893729890194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992739468546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932431425539e-1 5.117154916633e-1 4.466225722294e-1 7.702058898930e-1 4.506126290651e-1 5.002678505384e-1 1.626826981855e-1 4.967532365423e-1 4.783436431812e-2 3.205891686367e-2 1.788028559157e-3 3.237457068691e-2 4.658007744759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992594717916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815932612118e-1 5.184444307901e-1 4.386457904361e-1 7.474763423224e-1 4.590410757074e-1 5.201136309989e-1 1.722100599205e-1 4.912110365096e-1 4.915521337505e-2 3.505358294214e-2 1.774752249816e-3 3.188580601715e-2 4.598973543483e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.264713828056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.911920687659e0 1.476898213056e-2 1.685433961188e0 1.128753469699e0 1.839472278269e0 -1.208675458720e-1 -5.536397063423e-2 -1.528493251083e-1 1.067092567677e-3 4.053743766283e-3 5.278171529251e-3 2.476858205825e-3 5.694246563525e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.241151030900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.031361373431e0 -6.305226427146e-2 1.685826513519e0 1.331297469072e0 1.618391042411e0 -1.482689706617e-1 -8.075430079615e-2 -1.398193122524e-1 3.552234539731e-4 1.549519424500e-3 1.737377069531e-3 1.946704793817e-3 5.806557074383e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.229608450573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.026972049430e0 -5.869055598598e-2 1.649915778696e0 1.337890305930e0 1.625483700406e0 -1.420543023350e-1 -7.897983717230e-2 -1.369948078183e-1 4.005674502769e-4 1.592993122607e-3 1.713898136108e-3 1.860191922047e-3 4.984687909503e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.234200997285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.954924363547e0 -6.259280884427e-3 1.590851368339e0 1.393186483252e0 1.618131726110e0 -1.203296369175e-1 -8.274816140628e-2 -1.230660946944e-1 8.467373920252e-4 3.001489808767e-3 1.793393437823e-3 3.146458208444e-3 7.221510923842e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.219761710399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.022355099097e0 -5.410821443678e-2 1.572705723714e0 1.429067506927e0 1.595471770217e0 -1.303339010841e-1 -8.668348296286e-2 -1.338875328066e-1 4.295078499833e-4 1.924369963549e-3 6.449025667706e-4 1.760696445008e-3 4.152649085345e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.214584811607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.005443438688e0 -4.254765845820e-2 1.565762175783e0 1.456455837168e0 1.577643685684e0 -1.312112607426e-1 -9.122409106726e-2 -1.317259875513e-1 4.805646209672e-4 2.232414589943e-3 5.952135273072e-4 2.165500172626e-3 5.149791924204e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.105350661231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.457202454172e0 2.706485090861e-1 1.383643996835e0 1.229781380618e0 1.761271220786e0 1.497784700671e-2 7.663275484501e-3 -5.914135597668e-2 5.238430286973e-3 1.338525971645e-2 8.805545612295e-3 8.287223479372e-3 3.586874125473e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.168926572343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.601075786364e0 1.910611385988e-1 1.767175007487e0 1.301577890637e0 1.440068234124e0 -9.707784532328e-2 -4.229799329372e-2 -2.624153039922e-2 3.445791164724e-3 8.386225403726e-3 7.009870650136e-3 1.093035639366e-2 3.813640535372e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.071015921046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.407510467317e0 2.992732335896e-1 1.380275355113e0 1.159745661498e0 1.760305589272e0 3.962991414914e-2 3.562961591728e-2 -5.256125104131e-2 5.496661637335e-3 1.400882024529e-2 9.611824425227e-3 8.558125643388e-3 3.531903279685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.205251283048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.741683268645e0 1.219383775186e-1 1.765401913882e0 1.512984923163e0 1.296874799780e0 -1.070387408592e-1 -1.118361967681e-1 -4.313167405744e-2 2.850979809726e-3 7.835224030116e-3 3.797556455919e-3 1.112895405399e-2 2.761897394831e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.195932378187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.676174930387e0 1.512190175958e-1 1.731133377760e0 1.321834821815e0 1.501592078882e0 -1.032498637778e-1 -5.951120359549e-2 -5.346539938292e-2 2.966730466129e-3 8.094767140524e-3 6.044754855522e-3 9.878775745679e-3 3.219590295019e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.101785283182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.434337657321e0 2.853605759275e-1 1.738261431625e0 1.110976395215e0 1.494792424988e0 -4.922198483483e-2 3.274878640093e-2 1.378457194379e-2 3.778240017470e-3 9.198251436852e-3 1.082119436018e-2 1.212383599557e-2 4.823902784537e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.851606175856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.004150941675e0 5.074360345445e-1 1.517605016643e0 1.174035477313e0 1.127921109873e0 9.832238440544e-2 1.168588620721e-1 2.383039726930e-1 7.941425126899e-3 1.228420562914e-2 2.136958907529e-2 1.610490338694e-2 9.272253418509e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.927595658366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.143043749830e0 4.415723411280e-1 1.629271555573e0 1.087211407492e0 1.314533971714e0 2.170999049520e-2 1.154248073328e-1 1.234187345609e-1 5.020599196293e-3 1.210633953347e-2 1.209753836907e-2 1.572027420585e-2 6.464348934663e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.239930619945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.813086982554e0 7.670449582303e-2 1.654289531456e0 1.322908111549e0 1.646699273513e0 -1.050271962410e-1 -8.378415781574e-2 -1.077421394423e-1 1.717748711994e-3 5.814173688271e-3 5.290739811627e-3 7.853949476495e-3 2.119106860315e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.259386766391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.831861057335e0 6.223247581392e-2 1.679451515964e0 1.235288703165e0 1.747250000626e0 -1.167714128003e-1 -7.393317644567e-2 -1.280467865014e-1 2.097299930192e-3 7.229654501715e-3 5.460916630267e-3 5.634617659070e-3 1.631900512303e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.228947350384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.851890077685e0 5.429372413238e-2 1.630083015743e0 1.371430333784e0 1.613932928499e0 -1.117258974406e-1 -9.039341108034e-2 -1.100996761125e-1 1.753498421086e-3 6.595472904819e-3 4.111761070496e-3 5.525826700531e-3 1.549696077053e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968004486085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221191550219e0 4.002242257462e-1 1.664066244682e0 1.059989953262e0 1.378801058058e0 -1.443016324500e-3 1.102316636501e-1 8.762025136109e-2 4.616533681755e-3 1.152214652793e-2 1.020407852826e-2 1.474787614746e-2 6.231920546942e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.009378124723e-2" y3="-5.336130670382e-2" z3="-5.921918375465e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.081394341139e0" y3="6.500657215990e-1" z3="-2.616151700076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.061339692353e0" y3="2.097461246009e0" z3="-1.979294769894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224630445092e-1" y3="2.809194198935e0" z3="2.708837937290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.544224145937e0" y3="-8.705541709086e-2" z3="3.136037093617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.300554285459e0" y3="6.485934627674e-1" z3="2.447279394973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.369883095934e0" y3="2.066832172892e0" z3="2.642014638897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.558036951375e0" y3="2.843598925003e0" z3="2.717069410496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944817732667e0" y3="-3.938797112441e-2" z3="-1.618082893040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733826667105e0" y3="7.001639829498e-1" z3="2.314524894891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.764243304503e0" y3="2.107642789265e0" z3="1.941427100883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.992140100684e0" y3="2.891957687440e0" z3="2.797991007109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409115001596e0" y3="-4.877332497502e-2" z3="-1.368241701971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206739454841e0" y3="6.694529221661e-1" z3="-2.951423319630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206048894150e0" y3="2.153883470808e0" z3="7.617724877190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.442082267653e0" y3="2.827303504161e0" z3="3.305909243181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882307758215e0" y3="-8.343180265770e-2" z3="3.191756362589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663210271839e0" y3="6.656621197490e-1" z3="2.115904399311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.698633616306e0" y3="2.084192900086e0" z3="2.812423374283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884344640827e0" y3="2.831511570277e0" z3="2.002906346953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228469551527e1" y3="-5.591358278034e-2" z3="1.667281771654e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108522756849e1" y3="6.616236422431e-1" z3="2.557675530807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107399383381e1" y3="2.069899172025e0" z3="2.203026825860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228802570341e1" y3="2.835762751708e0" z3="3.010172814006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473169175382e1" y3="-8.803305889844e-3" z3="-3.269659485326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351789799364e1" y3="6.944417314316e-1" z3="-5.557702488019e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347963460671e1" y3="2.121050293990e0" z3="2.391697410584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466406502810e1" y3="2.898816498509e0" z3="2.381659813088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722163007456e1" y3="7.448665333250e-2" z3="6.688379211293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602354572951e1" y3="7.551757635085e-1" z3="9.098639058776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593699142068e1" y3="2.210295522500e0" z3="3.185626890287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717351845445e1" y3="2.854910390768e0" z3="1.857991374583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972530037879e1" y3="-2.230661822641e-2" z3="-5.021854525092e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854122442753e1" y3="7.481633620191e-1" z3="2.394022615133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842879389555e1" y3="2.132702415874e0" z3="2.136690671363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958927496890e1" y3="2.981023218337e0" z3="4.226627804550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.335293169186e-3" y3="4.215829796449e0" z3="1.097026660357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241771525548e0" y3="4.977188078946e0" z3="9.742918060480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207344476114e0" y3="6.399918759834e0" z3="1.748168333218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.087335720051e-2" y3="7.119022290782e0" z3="-1.047010308938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459052500200e0" y3="4.259375482504e0" z3="5.785487735601e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234902016555e0" y3="4.947782500684e0" z3="-2.269112098568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251145259372e0" y3="6.389799872019e0" z3="7.160787154531e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.426163409529e0" y3="7.088381535466e0" z3="3.037220394313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.876930613444e0" y3="4.323191512777e0" z3="2.389169155258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.657150549941e0" y3="4.995968116712e0" z3="1.553602610951e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678367919657e0" y3="6.383964156047e0" z3="2.405748707143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923434486292e0" y3="7.065233245923e0" z3="3.170607704224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374908774627e0" y3="4.218720867647e0" z3="1.495621391049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122238081303e0" y3="4.986787277225e0" z3="1.227635811305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128709344616e0" y3="6.416199266085e0" z3="3.588711398539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373590335692e0" y3="7.108537994716e0" z3="-3.684051715498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829406198645e0" y3="4.224806055745e0" z3="1.062537549259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592199716228e0" y3="4.932347528284e0" z3="-2.760856137475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614111571840e0" y3="6.374539988460e0" z3="-1.124755365309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810281971701e0" y3="7.037690335777e0" z3="3.383093007322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225760550766e1" y3="4.227217760996e0" z3="2.140441515900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106058635271e1" y3="4.937107354580e0" z3="1.270848492751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106343094750e1" y3="6.335852194669e0" z3="2.203994415965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227754422934e1" y3="7.088259679210e0" z3="2.334309290916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471675325326e1" y3="4.313491912447e0" z3="2.375613939194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344950504797e1" y3="5.006501785974e0" z3="1.933350504403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347920906409e1" y3="6.396471153978e0" z3="3.814357170781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476849032505e1" y3="7.081582481545e0" z3="1.088097861802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718557659234e1" y3="4.277948966763e0" z3="-1.775740185675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599067175415e1" y3="4.964054182571e0" z3="-2.773413438718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598622209484e1" y3="6.396756645972e0" z3="-5.108754409894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719341623586e1" y3="7.236438661373e0" z3="1.414563061541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958734166069e1" y3="4.368614933581e0" z3="2.365754682373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840681966826e1" y3="5.060962996249e0" z3="8.701718250749e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846707722801e1" y3="6.523622035134e0" z3="6.112691011795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971355478779e1" y3="7.135896617191e0" z3="2.793386538254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.512535840761e-2" y3="8.476942957029e0" z3="3.052933136961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239560284861e0" y3="9.237389887966e0" z3="2.384136021800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247583497983e0" y3="1.065849470810e1" z3="2.003171975681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.390952726200e-2" y3="1.142282138498e1" z3="2.488886605085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468264998843e0" y3="8.519810594883e0" z3="5.019105894350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.149579097612e0" y3="9.250418496797e0" z3="4.912296847705e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.170533460875e0" y3="1.070292511444e1" z3="2.046778766483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.415005126871e0" y3="1.137951903951e1" z3="-5.917659628114e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888388488610e0" y3="8.501684221579e0" z3="5.104744356190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.667197529031e0" y3="9.272291846473e0" z3="3.346801299426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676313499597e0" y3="1.065716689867e1" z3="-8.319870088786e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917036794113e0" y3="1.138254335807e1" z3="-4.892208929975e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413433034068e0" y3="8.478539171976e0" z3="3.292150670028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215120754577e0" y3="9.274041583883e0" z3="1.184345057273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132687597829e0" y3="1.073596409703e1" z3="3.231033151266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382798768905e0" y3="1.143883779788e1" z3="2.121844982805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.904034520524e0" y3="8.483883872880e0" z3="4.377420291108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627541074389e0" y3="9.229436351147e0" z3="9.580424526319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588877138111e0" y3="1.067632619984e1" z3="1.998231976485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818068955275e0" y3="1.136266002147e1" z3="4.464265280990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232099143184e1" y3="8.516791866247e0" z3="1.436027665953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112261005681e1" y3="9.263039166862e0" z3="3.076494767943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107759722214e1" y3="1.066446744578e1" z3="-1.041079156560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229777902748e1" y3="1.140469690981e1" z3="-4.707262330900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481436848776e1" y3="8.483146528753e0" z3="2.856270677669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359763592171e1" y3="9.254322098436e0" z3="3.620211914672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357382502977e1" y3="1.069427400500e1" z3="2.104414920890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480236708692e1" y3="1.146685779557e1" z3="2.509433224118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721244320810e1" y3="8.613011135068e0" z3="3.181217088041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597072901906e1" y3="9.283902984740e0" z3="2.150094062222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596865551615e1" y3="1.071321017394e1" z3="1.631401561075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720473304625e1" y3="1.137906391043e1" z3="2.333593789172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965317305885e1" y3="8.514945083329e0" z3="2.010100170926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842849566774e1" y3="9.256550071771e0" z3="1.764641344531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842425302097e1" y3="1.065030300718e1" z3="-2.200071205759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964929238691e1" y3="1.135433393463e1" z3="-2.511657117398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.555861588910e-2" y3="1.282701160021e1" z3="3.503028100431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248359642774e0" y3="1.352664340014e1" z3="8.075132684806e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258854248211e0" y3="1.492297984146e1" z3="2.026860273043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.437514432221e-2" y3="1.561631450610e1" z3="3.329097353267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447073139132e0" y3="1.278109332845e1" z3="2.128766177576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222068590785e0" y3="1.351449304706e1" z3="2.112617618526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226046874078e0" y3="1.492915639918e1" z3="1.390021645226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453444364116e0" y3="1.562985859586e1" z3="2.757647481745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912318040642e0" y3="1.283608011658e1" z3="-1.221594739809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689989636899e0" y3="1.352236454230e1" z3="2.712444008530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675793935096e0" y3="1.493248210443e1" z3="3.604709968327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913583850498e0" y3="1.561385008566e1" z3="2.728239826232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372873236120e0" y3="1.284350514035e1" z3="2.180704505408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149078120166e0" y3="1.353257083193e1" z3="-1.586298694563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129190266504e0" y3="1.492436069836e1" z3="1.744627710640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.354717009550e0" y3="1.560094194933e1" z3="3.069312613814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819961165671e0" y3="1.278344457560e1" z3="2.534036015615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585159444256e0" y3="1.351982870356e1" z3="2.216885564176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590739258357e0" y3="1.492451077329e1" z3="3.384628626185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814434534477e0" y3="1.562268132578e1" z3="2.609589619156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228659525478e1" y3="1.281731618990e1" z3="-6.842094852735e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103276256855e1" y3="1.351176267711e1" z3="2.637548037395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103523044689e1" y3="1.492949413974e1" z3="3.174943700489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227454662622e1" y3="1.559947166930e1" z3="2.856599326732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477709227919e1" y3="1.285877516096e1" z3="-6.435971027259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351798915582e1" y3="1.353659568413e1" z3="-1.968092901425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350801705831e1" y3="1.491852855830e1" z3="1.806443288292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475331149954e1" y3="1.561551676888e1" z3="2.616148004638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721020555448e1" y3="1.279824455100e1" z3="2.239429440365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600426723633e1" y3="1.354011102751e1" z3="1.877198561429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182901518e1" y3="1.494069817454e1" z3="3.319362214018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720406083845e1" y3="1.562732881089e1" z3="2.782665908961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964755756983e1" y3="1.280924628991e1" z3="-3.280641583153e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843404922846e1" y3="1.352058004634e1" z3="2.814222025721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841016075635e1" y3="1.493138263227e1" z3="3.274050280611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963272337537e1" y3="1.562077139315e1" z3="2.386757012788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.701472191825e-2" y3="1.701761771142e1" z3="2.008095686358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262213103021e0" y3="1.769103503610e1" z3="3.260903249471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233336179135e0" y3="1.911167510125e1" z3="5.238320158866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590058603088e-2" y3="1.980401019980e1" z3="-2.606637151144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433280270808e0" y3="1.697931876794e1" z3="1.311850900424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200847283821e0" y3="1.768033981714e1" z3="-1.332437034009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239652766138e0" y3="1.908078973217e1" z3="-3.728423660061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.465908888284e0" y3="1.979872568833e1" z3="8.323624404809e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.883147353904e0" y3="1.700916399794e1" z3="2.973257456296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.662495766847e0" y3="1.767169866009e1" z3="2.409784101004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692621632911e0" y3="1.909770667250e1" z3="-4.898074312578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927630926043e0" y3="1.981203190724e1" z3="-3.974238666925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.355215159584e0" y3="1.698703693290e1" z3="2.091264220854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114934601909e0" y3="1.766340920442e1" z3="2.829681067053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142442496706e0" y3="1.908776819091e1" z3="1.397261891098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369113737197e0" y3="1.978984021146e1" z3="-4.849559079367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822633530171e0" y3="1.698298136001e1" z3="-1.766267863677e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579639678129e0" y3="1.767157016819e1" z3="-2.050401918221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595161831362e0" y3="1.908570521495e1" z3="-4.799739944104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841572645866e0" y3="1.979462278892e1" z3="1.658869098337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229367077514e1" y3="1.698584660807e1" z3="2.034640845159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106367811548e1" y3="1.766630089886e1" z3="-2.084445747920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106882687965e1" y3="1.907980785974e1" z3="-5.572897832838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229595620759e1" y3="1.979116743221e1" z3="-4.445585413276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477736353680e1" y3="1.701564961611e1" z3="2.789930616347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353879190683e1" y3="1.769315202442e1" z3="2.789212627733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354160266988e1" y3="1.910279490000e1" z3="1.341115619909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475796555730e1" y3="1.983475730439e1" z3="-5.908649553189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719573880643e1" y3="1.698704834582e1" z3="6.131713542336e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598588398930e1" y3="1.770896343552e1" z3="2.950119540806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599317758337e1" y3="1.912434152075e1" z3="-3.937295849609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721502522416e1" y3="1.982445964335e1" z3="-1.534661960216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963386355656e1" y3="1.701319537171e1" z3="2.104429238446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841796896120e1" y3="1.767218827540e1" z3="1.833322268003e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841437430750e1" y3="1.910622339140e1" z3="-1.367049220743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966379257819e1" y3="1.985019708958e1" z3="-3.302565876029e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.801488865933e-1" y3="1.629598533355e1" z3="-1.808554704798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.409232133160e0" y3="1.690418550545e1" z3="-1.922853263003e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307601537348e1" y3="1.682624619262e1" z3="-1.934827080874e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.178311181334e0" y3="1.436945873871e1" z3="-1.770161181351e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013822567733e1" y3="1.431853991039e1" z3="-1.876224517000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704707751796e1" y3="1.413859569949e1" z3="-1.843797208646e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.765165458166e-1" y3="9.850527158990e0" z3="-1.271809318126e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.037799659617e0" y3="9.503611914518e0" z3="-1.329271397202e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397431488370e1" y3="9.860650382462e0" z3="-1.235332535724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692961063329e0" y3="8.100853870546e0" z3="-1.388143285310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.074446847741e1" y3="8.185978579011e0" z3="-1.361485239116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.793091868583e1" y3="7.120314771365e0" z3="-1.267377285310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.764792694628e0" y3="2.617651089056e0" z3="-1.047560069329e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.646267670201e0" y3="2.668911956485e0" z3="-1.170132350363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367160718257e1" y3="3.064822854079e0" z3="-1.443213678001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.995983351764e0" y3="1.327220905411e0" z3="-1.439508249863e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.447427711693e0" y3="1.270910596352e0" z3="-1.491617567960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.668939955856e1" y3="6.022374986631e-1" z3="-1.195111018220e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0701,-.0534,-.0059;-1.0814,.6501,-.0262;-1.0613,2.0975,-.0198;.1225,2.8092,.2709;2.5442,-.0871,.3136;1.3006,.6486,.2447;1.3699,2.0668,.2642;2.558,2.8436,.2717;4.9448,-.0394,-.0162;3.7338,.7002,.2315;3.7642,2.1076,.1941;4.9921,2.892,.028;7.4091,-.0488,-.0137;6.2067,.6695,-.0295;6.206,2.1539,.0762;7.4421,2.8273,.3306;9.8823,-.0834,.3192;8.6632,.6657,.2116;8.6986,2.0842,.2812;9.8843,2.8315,.2003;12.2847,-.0559,.0002;11.0852,.6616,.2558;11.074,2.0699,.2203;12.288,2.8358,.301;14.7317,-.0088,-.0327;13.5179,.6944,-.0056;13.4796,2.1211,.2392;14.6641,2.8988,.2382;17.2216,.0745,.0669;16.0235,.7552,.091;15.937,2.2103,.3186;17.1735,2.8549,.1858;19.7253,-.0223,-.005;18.5412,.7482,.2394;18.4288,2.1327,.2137;19.5893,2.981,.0423;-.0083,4.2158,.1097;-1.2418,4.9772,.0974;-1.2073,6.3999,.0175;.0109,7.119,-.0105;2.4591,4.2594,.0058;1.2349,4.9478,-.0227;1.2511,6.3898,.0072;2.4262,7.0884,.3037;4.8769,4.3232,.2389;3.6572,4.996,.0155;3.6784,6.384,.2406;4.9234,7.0652,.3171;7.3749,4.2187,.1496;6.1222,4.9868,.1228;6.1287,6.4162,.0359;7.3736,7.1085,-.0037;9.8294,4.2248,.0011;8.5922,4.9323,-.0276;8.6141,6.3745,-.0112;9.8103,7.0377,.3383;12.2576,4.2272,.214;11.0606,4.9371,.0127;11.0634,6.3359,.2204;12.2775,7.0883,.2334;14.7168,4.3135,.2376;13.4495,5.0065,.1933;13.4792,6.3965,.0381;14.7685,7.0816,.0109;17.1856,4.2779,-.0178;15.9907,4.9641,-.0277;15.9862,6.3968,-.0511;17.1934,7.2364,.1415;19.5873,4.3686,.2366;18.4068,5.061,.0087;18.4671,6.5236,.0611;19.7136,7.1359,.2793;-.0651,8.4769,.3053;-1.2396,9.2374,.2384;-1.2476,10.6585,.2003;-.0539,11.4228,.2489;2.4683,8.5198,.0502;1.1496,9.2504,.0049;1.1705,10.7029,.2047;2.415,11.3795,-.0059;4.8884,8.5017,.051;3.6672,9.2723,.3347;3.6763,10.6572,-.0083;4.917,11.3825,-.0049;7.4134,8.4785,.3292;6.2151,9.274,.0118;6.1327,10.736,.3231;7.3828,11.4388,.2122;9.904,8.4839,.0438;8.6275,9.2294,.0958;8.5889,10.6763,.1998;9.8181,11.3627,.0446;12.321,8.5168,.1436;11.1226,9.263,.3076;11.0776,10.6645,-.0104;12.2978,11.4047,-.0471;14.8144,8.4831,.2856;13.5976,9.2543,.0362;13.5738,10.6943,.2104;14.8024,11.4669,.2509;17.2124,8.613,.3181;15.9707,9.2839,.215;15.9687,10.7132,.1631;17.2047,11.3791,.0233;19.6532,8.5149,.201;18.4285,9.2566,.1765;18.4243,10.6503,-.022;19.6493,11.3543,-.0251;-.0156,12.827,.035;-1.2484,13.5266,.0008;-1.2589,14.923,.2027;-.0244,15.6163,.0333;2.4471,12.7811,.2129;1.2221,13.5145,.2113;1.226,14.9292,.139;2.4534,15.6299,.2758;4.9123,12.8361,-.0122;3.69,13.5224,.2712;3.6758,14.9325,.3605;4.9136,15.6139,.2728;7.3729,12.8435,.0218;6.1491,13.5326,-.0159;6.1292,14.9244,.1745;7.3547,15.6009,.3069;9.82,12.7834,.2534;8.5852,13.5198,.2217;8.5907,14.9245,.3385;9.8144,15.6227,.261;12.2866,12.8173,-.0068;11.0328,13.5118,.2638;11.0352,14.9295,.3175;12.2745,15.5995,.2857;14.7771,12.8588,-.0064;13.518,13.5366,-.0197;13.508,14.9185,.1806;14.7533,15.6155,.2616;17.2102,12.7982,.2239;16.0043,13.5401,.1877;15.9918,14.9407,.3319;17.2041,15.6273,.2783;19.6476,12.8092,-.0033;18.434,13.5206,.2814;18.4102,14.9314,.3274;19.6327,15.6208,.2387;-.027,17.0176,.2008;-1.2622,17.691,.3261;-1.2333,19.1117,.0524;.0159,19.804,-.0261;2.4333,16.9793,.0131;1.2008,17.6803,-.0133;1.2397,19.0808,-.0373;2.4659,19.7987,.0083;4.8831,17.0092,.2973;3.6625,17.6717,.0241;3.6926,19.0977,-.049;4.9276,19.812,-.0397;7.3552,16.987,.2091;6.1149,17.6634,.283;6.1424,19.0878,.014;7.3691,19.7898,-.0485;9.8226,16.983,-.0018;8.5796,17.6716,-.0205;8.5952,19.0857,-.048;9.8416,19.7946,.0166;12.2937,16.9858,.2035;11.0637,17.6663,-.0208;11.0688,19.0798,-.0557;12.296,19.7912,-.0445;14.7774,17.0156,.279;13.5388,17.6932,.2789;13.5416,19.1028,.0134;14.758,19.8348,-.0591;17.1957,16.987,.0061;15.9859,17.709,.0295;15.9932,19.1243,-.0394;17.215,19.8245,-.0153;19.6339,17.0132,.2104;18.418,17.6722,.0018;18.4144,19.1062,-.0137;19.6638,19.8502,-.033;-.3801,16.296,-1.8086;6.4092,16.9042,-1.9229;13.076,16.8262,-1.9348;2.1783,14.3695,-1.7702;10.1382,14.3185,-1.8762;17.0471,14.1386,-1.8438;.6765,9.8505,-1.2718;7.0378,9.5036,-1.3293;13.9743,9.8607,-1.2353;3.693,8.1009,-1.3881;10.7445,8.186,-1.3615;17.9309,7.1203,-1.2674;-1.7648,2.6177,-1.0476;5.6463,2.6689,-1.1701;13.6716,3.0648,-1.4432;1.996,1.3272,-1.4395;9.4474,1.2709,-1.4916;16.6894,.6022,-1.1951;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="29">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.009378124723e-2" y3="-5.336130670382e-2" z3="-5.921918375465e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.081394341139e0" y3="6.500657215990e-1" z3="-2.616151700076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.061339692353e0" y3="2.097461246009e0" z3="-1.979294769894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224630445092e-1" y3="2.809194198935e0" z3="2.708837937290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.544224145937e0" y3="-8.705541709086e-2" z3="3.136037093617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.300554285459e0" y3="6.485934627674e-1" z3="2.447279394973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.369883095934e0" y3="2.066832172892e0" z3="2.642014638897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.558036951375e0" y3="2.843598925003e0" z3="2.717069410496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944817732667e0" y3="-3.938797112441e-2" z3="-1.618082893040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733826667105e0" y3="7.001639829498e-1" z3="2.314524894891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.764243304503e0" y3="2.107642789265e0" z3="1.941427100883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.992140100684e0" y3="2.891957687440e0" z3="2.797991007109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409115001596e0" y3="-4.877332497502e-2" z3="-1.368241701971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206739454841e0" y3="6.694529221661e-1" z3="-2.951423319630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206048894150e0" y3="2.153883470808e0" z3="7.617724877190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.442082267653e0" y3="2.827303504161e0" z3="3.305909243181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882307758215e0" y3="-8.343180265770e-2" z3="3.191756362589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663210271839e0" y3="6.656621197490e-1" z3="2.115904399311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.698633616306e0" y3="2.084192900086e0" z3="2.812423374283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884344640827e0" y3="2.831511570277e0" z3="2.002906346953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228469551527e1" y3="-5.591358278034e-2" z3="1.667281771654e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108522756849e1" y3="6.616236422431e-1" z3="2.557675530807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107399383381e1" y3="2.069899172025e0" z3="2.203026825860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228802570341e1" y3="2.835762751708e0" z3="3.010172814006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473169175382e1" y3="-8.803305889844e-3" z3="-3.269659485326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351789799364e1" y3="6.944417314316e-1" z3="-5.557702488019e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347963460671e1" y3="2.121050293990e0" z3="2.391697410584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.466406502810e1" y3="2.898816498509e0" z3="2.381659813088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722163007456e1" y3="7.448665333250e-2" z3="6.688379211293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602354572951e1" y3="7.551757635085e-1" z3="9.098639058776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593699142068e1" y3="2.210295522500e0" z3="3.185626890287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717351845445e1" y3="2.854910390768e0" z3="1.857991374583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972530037879e1" y3="-2.230661822641e-2" z3="-5.021854525092e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.854122442753e1" y3="7.481633620191e-1" z3="2.394022615133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842879389555e1" y3="2.132702415874e0" z3="2.136690671363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958927496890e1" y3="2.981023218337e0" z3="4.226627804550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.335293169186e-3" y3="4.215829796449e0" z3="1.097026660357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241771525548e0" y3="4.977188078946e0" z3="9.742918060480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207344476114e0" y3="6.399918759834e0" z3="1.748168333218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.087335720051e-2" y3="7.119022290782e0" z3="-1.047010308938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459052500200e0" y3="4.259375482504e0" z3="5.785487735601e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234902016555e0" y3="4.947782500684e0" z3="-2.269112098568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251145259372e0" y3="6.389799872019e0" z3="7.160787154531e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.426163409529e0" y3="7.088381535466e0" z3="3.037220394313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.876930613444e0" y3="4.323191512777e0" z3="2.389169155258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.657150549941e0" y3="4.995968116712e0" z3="1.553602610951e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678367919657e0" y3="6.383964156047e0" z3="2.405748707143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923434486292e0" y3="7.065233245923e0" z3="3.170607704224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374908774627e0" y3="4.218720867647e0" z3="1.495621391049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122238081303e0" y3="4.986787277225e0" z3="1.227635811305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128709344616e0" y3="6.416199266085e0" z3="3.588711398539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373590335692e0" y3="7.108537994716e0" z3="-3.684051715498e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829406198645e0" y3="4.224806055745e0" z3="1.062537549259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592199716228e0" y3="4.932347528284e0" z3="-2.760856137475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614111571840e0" y3="6.374539988460e0" z3="-1.124755365309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810281971701e0" y3="7.037690335777e0" z3="3.383093007322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225760550766e1" y3="4.227217760996e0" z3="2.140441515900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106058635271e1" y3="4.937107354580e0" z3="1.270848492751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106343094750e1" y3="6.335852194669e0" z3="2.203994415965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227754422934e1" y3="7.088259679210e0" z3="2.334309290916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471675325326e1" y3="4.313491912447e0" z3="2.375613939194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.344950504797e1" y3="5.006501785974e0" z3="1.933350504403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347920906409e1" y3="6.396471153978e0" z3="3.814357170781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476849032505e1" y3="7.081582481545e0" z3="1.088097861802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718557659234e1" y3="4.277948966763e0" z3="-1.775740185675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599067175415e1" y3="4.964054182571e0" z3="-2.773413438718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598622209484e1" y3="6.396756645972e0" z3="-5.108754409894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719341623586e1" y3="7.236438661373e0" z3="1.414563061541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.958734166069e1" y3="4.368614933581e0" z3="2.365754682373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840681966826e1" y3="5.060962996249e0" z3="8.701718250749e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846707722801e1" y3="6.523622035134e0" z3="6.112691011795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971355478779e1" y3="7.135896617191e0" z3="2.793386538254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.512535840761e-2" y3="8.476942957029e0" z3="3.052933136961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239560284861e0" y3="9.237389887966e0" z3="2.384136021800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247583497983e0" y3="1.065849470810e1" z3="2.003171975681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.390952726200e-2" y3="1.142282138498e1" z3="2.488886605085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468264998843e0" y3="8.519810594883e0" z3="5.019105894350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.149579097612e0" y3="9.250418496797e0" z3="4.912296847705e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.170533460875e0" y3="1.070292511444e1" z3="2.046778766483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.415005126871e0" y3="1.137951903951e1" z3="-5.917659628114e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888388488610e0" y3="8.501684221579e0" z3="5.104744356190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.667197529031e0" y3="9.272291846473e0" z3="3.346801299426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676313499597e0" y3="1.065716689867e1" z3="-8.319870088786e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917036794113e0" y3="1.138254335807e1" z3="-4.892208929975e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413433034068e0" y3="8.478539171976e0" z3="3.292150670028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215120754577e0" y3="9.274041583883e0" z3="1.184345057273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132687597829e0" y3="1.073596409703e1" z3="3.231033151266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382798768905e0" y3="1.143883779788e1" z3="2.121844982805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.904034520524e0" y3="8.483883872880e0" z3="4.377420291108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627541074389e0" y3="9.229436351147e0" z3="9.580424526319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588877138111e0" y3="1.067632619984e1" z3="1.998231976485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818068955275e0" y3="1.136266002147e1" z3="4.464265280990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232099143184e1" y3="8.516791866247e0" z3="1.436027665953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112261005681e1" y3="9.263039166862e0" z3="3.076494767943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107759722214e1" y3="1.066446744578e1" z3="-1.041079156560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229777902748e1" y3="1.140469690981e1" z3="-4.707262330900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481436848776e1" y3="8.483146528753e0" z3="2.856270677669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359763592171e1" y3="9.254322098436e0" z3="3.620211914672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357382502977e1" y3="1.069427400500e1" z3="2.104414920890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480236708692e1" y3="1.146685779557e1" z3="2.509433224118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721244320810e1" y3="8.613011135068e0" z3="3.181217088041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597072901906e1" y3="9.283902984740e0" z3="2.150094062222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596865551615e1" y3="1.071321017394e1" z3="1.631401561075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720473304625e1" y3="1.137906391043e1" z3="2.333593789172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965317305885e1" y3="8.514945083329e0" z3="2.010100170926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842849566774e1" y3="9.256550071771e0" z3="1.764641344531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842425302097e1" y3="1.065030300718e1" z3="-2.200071205759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964929238691e1" y3="1.135433393463e1" z3="-2.511657117398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.555861588910e-2" y3="1.282701160021e1" z3="3.503028100431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248359642774e0" y3="1.352664340014e1" z3="8.075132684806e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258854248211e0" y3="1.492297984146e1" z3="2.026860273043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.437514432221e-2" y3="1.561631450610e1" z3="3.329097353267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447073139132e0" y3="1.278109332845e1" z3="2.128766177576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222068590785e0" y3="1.351449304706e1" z3="2.112617618526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226046874078e0" y3="1.492915639918e1" z3="1.390021645226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453444364116e0" y3="1.562985859586e1" z3="2.757647481745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912318040642e0" y3="1.283608011658e1" z3="-1.221594739809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689989636899e0" y3="1.352236454230e1" z3="2.712444008530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675793935096e0" y3="1.493248210443e1" z3="3.604709968327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913583850498e0" y3="1.561385008566e1" z3="2.728239826232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372873236120e0" y3="1.284350514035e1" z3="2.180704505408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149078120166e0" y3="1.353257083193e1" z3="-1.586298694563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129190266504e0" y3="1.492436069836e1" z3="1.744627710640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.354717009550e0" y3="1.560094194933e1" z3="3.069312613814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819961165671e0" y3="1.278344457560e1" z3="2.534036015615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585159444256e0" y3="1.351982870356e1" z3="2.216885564176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590739258357e0" y3="1.492451077329e1" z3="3.384628626185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814434534477e0" y3="1.562268132578e1" z3="2.609589619156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228659525478e1" y3="1.281731618990e1" z3="-6.842094852735e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103276256855e1" y3="1.351176267711e1" z3="2.637548037395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103523044689e1" y3="1.492949413974e1" z3="3.174943700489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227454662622e1" y3="1.559947166930e1" z3="2.856599326732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477709227919e1" y3="1.285877516096e1" z3="-6.435971027259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351798915582e1" y3="1.353659568413e1" z3="-1.968092901425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350801705831e1" y3="1.491852855830e1" z3="1.806443288292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475331149954e1" y3="1.561551676888e1" z3="2.616148004638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721020555448e1" y3="1.279824455100e1" z3="2.239429440365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600426723633e1" y3="1.354011102751e1" z3="1.877198561429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182901518e1" y3="1.494069817454e1" z3="3.319362214018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720406083845e1" y3="1.562732881089e1" z3="2.782665908961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964755756983e1" y3="1.280924628991e1" z3="-3.280641583153e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843404922846e1" y3="1.352058004634e1" z3="2.814222025721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841016075635e1" y3="1.493138263227e1" z3="3.274050280611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963272337537e1" y3="1.562077139315e1" z3="2.386757012788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.701472191825e-2" y3="1.701761771142e1" z3="2.008095686358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.262213103021e0" y3="1.769103503610e1" z3="3.260903249471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233336179135e0" y3="1.911167510125e1" z3="5.238320158866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590058603088e-2" y3="1.980401019980e1" z3="-2.606637151144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433280270808e0" y3="1.697931876794e1" z3="1.311850900424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200847283821e0" y3="1.768033981714e1" z3="-1.332437034009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239652766138e0" y3="1.908078973217e1" z3="-3.728423660061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.465908888284e0" y3="1.979872568833e1" z3="8.323624404809e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.883147353904e0" y3="1.700916399794e1" z3="2.973257456296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.662495766847e0" y3="1.767169866009e1" z3="2.409784101004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692621632911e0" y3="1.909770667250e1" z3="-4.898074312578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927630926043e0" y3="1.981203190724e1" z3="-3.974238666925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.355215159584e0" y3="1.698703693290e1" z3="2.091264220854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114934601909e0" y3="1.766340920442e1" z3="2.829681067053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142442496706e0" y3="1.908776819091e1" z3="1.397261891098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369113737197e0" y3="1.978984021146e1" z3="-4.849559079367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822633530171e0" y3="1.698298136001e1" z3="-1.766267863677e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579639678129e0" y3="1.767157016819e1" z3="-2.050401918221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595161831362e0" y3="1.908570521495e1" z3="-4.799739944104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841572645866e0" y3="1.979462278892e1" z3="1.658869098337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229367077514e1" y3="1.698584660807e1" z3="2.034640845159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106367811548e1" y3="1.766630089886e1" z3="-2.084445747920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106882687965e1" y3="1.907980785974e1" z3="-5.572897832838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229595620759e1" y3="1.979116743221e1" z3="-4.445585413276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477736353680e1" y3="1.701564961611e1" z3="2.789930616347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353879190683e1" y3="1.769315202442e1" z3="2.789212627733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354160266988e1" y3="1.910279490000e1" z3="1.341115619909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475796555730e1" y3="1.983475730439e1" z3="-5.908649553189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719573880643e1" y3="1.698704834582e1" z3="6.131713542336e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598588398930e1" y3="1.770896343552e1" z3="2.950119540806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599317758337e1" y3="1.912434152075e1" z3="-3.937295849609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721502522416e1" y3="1.982445964335e1" z3="-1.534661960216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963386355656e1" y3="1.701319537171e1" z3="2.104429238446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841796896120e1" y3="1.767218827540e1" z3="1.833322268003e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841437430750e1" y3="1.910622339140e1" z3="-1.367049220743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966379257819e1" y3="1.985019708958e1" z3="-3.302565876029e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.801488865933e-1" y3="1.629598533355e1" z3="-1.808554704798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.409232133160e0" y3="1.690418550545e1" z3="-1.922853263003e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307601537348e1" y3="1.682624619262e1" z3="-1.934827080874e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.178311181334e0" y3="1.436945873871e1" z3="-1.770161181351e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.013822567733e1" y3="1.431853991039e1" z3="-1.876224517000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704707751796e1" y3="1.413859569949e1" z3="-1.843797208646e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.765165458166e-1" y3="9.850527158990e0" z3="-1.271809318126e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.037799659617e0" y3="9.503611914518e0" z3="-1.329271397202e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397431488370e1" y3="9.860650382462e0" z3="-1.235332535724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692961063329e0" y3="8.100853870546e0" z3="-1.388143285310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.074446847741e1" y3="8.185978579011e0" z3="-1.361485239116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.793091868583e1" y3="7.120314771365e0" z3="-1.267377285310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.764792694628e0" y3="2.617651089056e0" z3="-1.047560069329e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.646267670201e0" y3="2.668911956485e0" z3="-1.170132350363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367160718257e1" y3="3.064822854079e0" z3="-1.443213678001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.995983351764e0" y3="1.327220905411e0" z3="-1.439508249863e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.447427711693e0" y3="1.270910596352e0" z3="-1.491617567960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.668939955856e1" y3="6.022374986631e-1" z3="-1.195111018220e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0701,-.0534,-.0059;-1.0814,.6501,-.0262;-1.0613,2.0975,-.0198;.1225,2.8092,.2709;2.5442,-.0871,.3136;1.3006,.6486,.2447;1.3699,2.0668,.2642;2.558,2.8436,.2717;4.9448,-.0394,-.0162;3.7338,.7002,.2315;3.7642,2.1076,.1941;4.9921,2.892,.028;7.4091,-.0488,-.0137;6.2067,.6695,-.0295;6.206,2.1539,.0762;7.4421,2.8273,.3306;9.8823,-.0834,.3192;8.6632,.6657,.2116;8.6986,2.0842,.2812;9.8843,2.8315,.2003;12.2847,-.0559,.0002;11.0852,.6616,.2558;11.074,2.0699,.2203;12.288,2.8358,.301;14.7317,-.0088,-.0327;13.5179,.6944,-.0056;13.4796,2.1211,.2392;14.6641,2.8988,.2382;17.2216,.0745,.0669;16.0235,.7552,.091;15.937,2.2103,.3186;17.1735,2.8549,.1858;19.7253,-.0223,-.005;18.5412,.7482,.2394;18.4288,2.1327,.2137;19.5893,2.981,.0423;-.0083,4.2158,.1097;-1.2418,4.9772,.0974;-1.2073,6.3999,.0175;.0109,7.119,-.0105;2.4591,4.2594,.0058;1.2349,4.9478,-.0227;1.2511,6.3898,.0072;2.4262,7.0884,.3037;4.8769,4.3232,.2389;3.6572,4.996,.0155;3.6784,6.384,.2406;4.9234,7.0652,.3171;7.3749,4.2187,.1496;6.1222,4.9868,.1228;6.1287,6.4162,.0359;7.3736,7.1085,-.0037;9.8294,4.2248,.0011;8.5922,4.9323,-.0276;8.6141,6.3745,-.0112;9.8103,7.0377,.3383;12.2576,4.2272,.214;11.0606,4.9371,.0127;11.0634,6.3359,.2204;12.2775,7.0883,.2334;14.7168,4.3135,.2376;13.4495,5.0065,.1933;13.4792,6.3965,.0381;14.7685,7.0816,.0109;17.1856,4.2779,-.0178;15.9907,4.9641,-.0277;15.9862,6.3968,-.0511;17.1934,7.2364,.1415;19.5873,4.3686,.2366;18.4068,5.061,.0087;18.4671,6.5236,.0611;19.7136,7.1359,.2793;-.0651,8.4769,.3053;-1.2396,9.2374,.2384;-1.2476,10.6585,.2003;-.0539,11.4228,.2489;2.4683,8.5198,.0502;1.1496,9.2504,.0049;1.1705,10.7029,.2047;2.415,11.3795,-.0059;4.8884,8.5017,.051;3.6672,9.2723,.3347;3.6763,10.6572,-.0083;4.917,11.3825,-.0049;7.4134,8.4785,.3292;6.2151,9.274,.0118;6.1327,10.736,.3231;7.3828,11.4388,.2122;9.904,8.4839,.0438;8.6275,9.2294,.0958;8.5889,10.6763,.1998;9.8181,11.3627,.0446;12.321,8.5168,.1436;11.1226,9.263,.3076;11.0776,10.6645,-.0104;12.2978,11.4047,-.0471;14.8144,8.4831,.2856;13.5976,9.2543,.0362;13.5738,10.6943,.2104;14.8024,11.4669,.2509;17.2124,8.613,.3181;15.9707,9.2839,.215;15.9687,10.7132,.1631;17.2047,11.3791,.0233;19.6532,8.5149,.201;18.4285,9.2566,.1765;18.4243,10.6503,-.022;19.6493,11.3543,-.0251;-.0156,12.827,.035;-1.2484,13.5266,.0008;-1.2589,14.923,.2027;-.0244,15.6163,.0333;2.4471,12.7811,.2129;1.2221,13.5145,.2113;1.226,14.9292,.139;2.4534,15.6299,.2758;4.9123,12.8361,-.0122;3.69,13.5224,.2712;3.6758,14.9325,.3605;4.9136,15.6139,.2728;7.3729,12.8435,.0218;6.1491,13.5326,-.0159;6.1292,14.9244,.1745;7.3547,15.6009,.3069;9.82,12.7834,.2534;8.5852,13.5198,.2217;8.5907,14.9245,.3385;9.8144,15.6227,.261;12.2866,12.8173,-.0068;11.0328,13.5118,.2638;11.0352,14.9295,.3175;12.2745,15.5995,.2857;14.7771,12.8588,-.0064;13.518,13.5366,-.0197;13.508,14.9185,.1806;14.7533,15.6155,.2616;17.2102,12.7982,.2239;16.0043,13.5401,.1877;15.9918,14.9407,.3319;17.2041,15.6273,.2783;19.6476,12.8092,-.0033;18.434,13.5206,.2814;18.4102,14.9314,.3274;19.6327,15.6208,.2387;-.027,17.0176,.2008;-1.2622,17.691,.3261;-1.2333,19.1117,.0524;.0159,19.804,-.0261;2.4333,16.9793,.0131;1.2008,17.6803,-.0133;1.2397,19.0808,-.0373;2.4659,19.7987,.0083;4.8831,17.0092,.2973;3.6625,17.6717,.0241;3.6926,19.0977,-.049;4.9276,19.812,-.0397;7.3552,16.987,.2091;6.1149,17.6634,.283;6.1424,19.0878,.014;7.3691,19.7898,-.0485;9.8226,16.983,-.0018;8.5796,17.6716,-.0205;8.5952,19.0857,-.048;9.8416,19.7946,.0166;12.2937,16.9858,.2035;11.0637,17.6663,-.0208;11.0688,19.0798,-.0557;12.296,19.7912,-.0445;14.7774,17.0156,.279;13.5388,17.6932,.2789;13.5416,19.1028,.0134;14.758,19.8348,-.0591;17.1957,16.987,.0061;15.9859,17.709,.0295;15.9932,19.1243,-.0394;17.215,19.8245,-.0153;19.6339,17.0132,.2104;18.418,17.6722,.0018;18.4144,19.1062,-.0137;19.6638,19.8502,-.033;-.3801,16.296,-1.8086;6.4092,16.9042,-1.9229;13.076,16.8262,-1.9348;2.1783,14.3695,-1.7702;10.1382,14.3185,-1.8762;17.0471,14.1386,-1.8438;.6765,9.8505,-1.2718;7.0378,9.5036,-1.3293;13.9743,9.8607,-1.2353;3.693,8.1009,-1.3881;10.7445,8.186,-1.3615;17.9309,7.1203,-1.2674;-1.7648,2.6177,-1.0476;5.6463,2.6689,-1.1701;13.6716,3.0648,-1.4432;1.996,1.3272,-1.4395;9.4474,1.2709,-1.4916;16.6894,.6022,-1.1951;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.7878836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.8657307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1265638</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39094.0910133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35422.9748503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9432665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3342284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.0968710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7971273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.0062931</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.5486996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1495248</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3895426</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.3649203</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5165436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.0259288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8804754</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2823531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1800772</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.1519618</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3752673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.1838881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0385315</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0820798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1240508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.7925665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2167334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1420642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.0687126</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3890064</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3946037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.3511155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2527170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1485141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.8010744</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3254568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4849569</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.8845660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3379041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5218942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.7634413</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3068299</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4476243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.4424415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3228740</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4431366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.0592293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3072651</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5872119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.2450367</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2571050</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.8119192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.1685762</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2082954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.1971916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.6975277</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3193067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.9051461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2747321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3029566</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.2822113</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.2966430</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3109804</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8592716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.9040871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3342564</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5456644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.1828617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3339069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8712028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3015831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3073565</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5876561</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.3931891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2513685</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.1371623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.4641634</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3359527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.2546917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.8797045</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3141244</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4134316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.0370161</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2819868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2344395</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.2569906</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3334591</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.4779863</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.4614837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3266305</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5120162</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.5724448</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3061133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0881752</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.6979047</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2330343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4323405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.7861372</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3513805</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.2975525</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.9847088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3459074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5872405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.1452898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2188356</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5943088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.2961864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3606304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.9927083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.4317608</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3484707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.2448986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.4914774</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3443035</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4351439</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.6353831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2567619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.6443990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.6858514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3275408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.9075543</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.8978800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3589233</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5878375</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.9344214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2373458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.3213371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.0712488</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3366353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3127273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.1606268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3420396</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7750053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.2231685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3368439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6814333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.3231392</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2917910</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1922074</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.3697974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3558528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.9717089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.4697774</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3926628</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.4511468</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.5344300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1763691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.6089133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.6275162</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3600216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.3769187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.7053344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2956958</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8181292</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.6994068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3292160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.7514708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.7766345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2470211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5343256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.8079062</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3431255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2987997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.9242894</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4354886</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1756085</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.0128912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2267047</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.9354929</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.0483511</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3494007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1275316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.0424464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2821674</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6800999</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.1561080</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3044433</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.6908046</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.2411464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3446658</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5167008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.3279314</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2695074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0962495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.3782688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3671201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8934989</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.4155431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2625573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7375301</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.5007056</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3488676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.3330560</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.5739445</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3281944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.6769585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.6041864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2586931</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.3317576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.6116284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3197299</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5009386</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.7352619</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3446661</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1743010</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.7996942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3547468</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3467850</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.8381968</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2446920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.9302419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.8950075</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3570325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4148987</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.9404892</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3366868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.3296367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.0450337</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2485804</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1815769</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.9679477</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3146085</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1600396</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.0617559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3263506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4069704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.1140837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3753906</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2903821</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.1351438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2500217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5034513</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.1706696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3596618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5100018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.2317079</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3120999</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0665319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.2585096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2960895</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.9505961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.2393712</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3401876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4601018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.2997138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3281157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7529963</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3613582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3699877</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7042203</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3288432</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2014440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2070539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3659514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3710942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5816196</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3905729</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3179418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.6374694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3866951</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2864484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5846493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4008160</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3097056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.4486842</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.3677755</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3592569</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7818976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4596342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2970355</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1476391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4138908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2043266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0634281</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4546697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3500872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3650568</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4513734</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2891825</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6984227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5112537</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3201277</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.4464329</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.4140591</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3929686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1784351</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5376281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3136656</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1644551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5841578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3238922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.4900390</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5526192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1997028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6900673</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6038661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3601574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.4529419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6105268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2954335</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.2289829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5716463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2692750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6922944</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6218180</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3238930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4750211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6042149</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3412541</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2399469</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6746731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3652202</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7120186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6417131</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2008926</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2948889</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6601831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3510714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9009061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6676404</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2575632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.1196980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6995241</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2972036</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4828311</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6157451</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3774041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4157399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6547352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3164880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3550524</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6974508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3945602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7590905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7076588</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2290573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7218870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7095346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3568700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4644190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6852898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2134506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3165972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6463769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2678003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.8768688</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6453961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3409810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1367496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6248928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5745194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7087521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4220355</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3314103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6979018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2256136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.6907411</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6658053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3584372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.7882762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6645375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1682728</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.5600986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6456786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3005899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9907044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6401442</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3803867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0970362</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6606580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3402749</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0772788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6944355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3985787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0726752</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6714823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2358153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5556287</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6984477</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3587705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1988835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7141263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1917984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3212373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6230863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2632892</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5910860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6228532</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3473260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5043981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6224461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3492662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0466845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7093418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4219821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7502086</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.7015236</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269693</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0628526</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6601151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3578040</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.7712577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6415028</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1680776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7680361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6325873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2871173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.7184739</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6268540</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3795943</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0706786</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6512616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3404004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3782923</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6822037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4159890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7330874</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6481491</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2266080</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.6902882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6548286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3577042</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2064792</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6845765</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1986715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.4956979</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6164699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2567142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9885451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5975553</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3545849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.4341239</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5959313</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3488274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2580958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6829473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4228904</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4140760</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6772822</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2290925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0638536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6432853</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3583527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.4845697</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6207552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1775171</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5549533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6117154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2657099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.0926256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5867082</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3796528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7933905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5973821</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3347115</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3434269</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6452427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4230020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0203788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6193409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2412317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1874601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6116607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3621168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5573511</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6135464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1987044</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.2961132</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5878997</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2469159</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0753145</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5647840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3512231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1016337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5612807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3451378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8703257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6293919</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4277192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1425638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6052425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2407317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0156290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5901871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7463358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5877380</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2074012</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5900126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5872933</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2484091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.0952327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5408646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3608502</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1521596</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5577805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3275487</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1882384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6039352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4256225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7710359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5756646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2466432</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3487948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5649233</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3668838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8808238</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5564856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2076206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8205692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5597041</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2487947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9558366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5314848</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3407136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1902990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5473067</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3363004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9388323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5899747</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4251297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8392775</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5659325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2457311</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0246581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5542654</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3661534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.6546795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5571953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2158369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1253103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5567815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2508274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5048973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5192471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3462850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1206467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5506727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3224009</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0172677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5815284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4222715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4981321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5594071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2473787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.2565192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5485103</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3685426</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8314102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5404727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2117220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0538263</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5456594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2523066</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7537170</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5201584</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3371008</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1796465</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5475262</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3295341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.8199460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5783168</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4202364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.6448487</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5572015</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2471843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0475591</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5486535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3682822</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.6685709</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5505683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2155632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1764482</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5518771</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2537752</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3065661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5175783</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3425902</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0402448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5582614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3198208</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7801535</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5805163</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4188526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4894837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5603007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2492044</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1545957</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5526798</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3704899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7780487</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5495002</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2136032</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1159548</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.5524223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2545929</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.441610</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.234543834505e0 -9.244981622536e-1 6.987731355088e-1 -4.021914997470e0 2.632935956672e-1 8.124274157939e-1 -4.376985260935e-1 -8.850972658980e-1 9.677728611452e-1 7.269548528106e-1 6.541586612768e-1 -1.569831200077e-1 -9.344976601750e-1 4.004307871390e-1 -6.584557018566e-1 1.805334979144e0 -8.313071931262e-1 -2.153237610131e0 -2.210598123518e0 2.300281712901e0 -1.939518740836e-1 7.398313939418e-1 -3.799796547258e-2 -4.046469725626e-1 7.882876828192e-1 1.245496450826e0 4.276166364181e-1 1.223795915621e0 -1.669408807233e0 -2.106889689345e-1 -1.105428876584e0 1.144222116676e0 9.527194524673e-1 -3.864312890206e0 1.518264171920e-1 9.126862846511e-1 -3.527786397750e-1 4.302113392727e-1 3.633112302852e-1 -1.046916524543e0 -5.252860533967e-1 9.822929379147e-1 2.252978068543e0 -2.523305336240e0 -7.347288031489e-1 1.987096599238e0 -3.648643836011e-1 -8.084770065642e-2 -3.012694964718e-2 -3.630268133246e-1 -8.955566280148e-1 
3.207482155783e-1 -7.718261231774e-1 -2.248503386641e0 -3.381245783670e0 2.340051866514e0 3.001408312597e-1 -1.440693543742e-1 -3.939486236783e-1 1.509660549779e-3 6.756753270240e-1 6.738410239033e-1 5.067360819796e-1 2.041831741879e-1 -1.543002826319e0 -2.880772352992e-1 1.690453251297e0 2.470557430024e0 9.727447700256e-1 -3.241492880117e0 -1.644941789970e0 6.377709843676e-2 2.687341727151e-1 1.020680181834e-1 8.825508501272e-1 -1.784897316591e-1 -9.157154106850e-1 7.246759811576e-1 8.972934729195e-1 -1.347900769286e-1 -2.413775187707e0 3.365346995826e0 -9.935169610888e-1 7.000399571600e-2 4.668764422383e0 -3.978288070983e0 -1.349623903789e0 -5.481421695034e0 2.161613837854e0 -9.738552938907e-1 -4.102957081619e-1 8.316512547207e-2 4.116154001746e-2 1.940178338968e-1 4.538756371104e-1 4.876575455644e-1 8.071014529094e-1 2.053699692543e0 3.911759633300e-1 -7.713660201693e-1 -1.972733724017e-1 -4.943616782460e-1 -9.359033887876e-2 8.338027768591e-1 5.231544676248e-1 -1.097543384513e-1 -2.991392819112e0 
5.163590237143e-1 9.133135102846e-1 7.796130375497e-1 -8.370867571086e-2 4.380151264219e-1 -5.949674018564e-1 1.207628165048e-1 -5.513162882226e-1 4.098828510582e-1 1.149636623512e0 -5.658927932700e-1 -2.988537771783e-1 1.232362868633e0 -3.302493341723e-1 -1.020884892904e0 7.711860874006e-1 -6.012348783300e-1 4.054915379317e-1 3.073190824667e-1 -1.035412180809e-1 -3.167208885046e-1 5.993751532809e-1 4.987506141955e-1 -4.171760073622e-1 -1.049530575628e0 1.821191883622e0 7.975219615431e-1 -6.922733232485e-1 1.164356986669e0 6.872483032136e-2 1.803869555340e0 -4.208614153818e-1 2.851694688767e-2 6.305576268396e-1 8.679056845829e-2 8.417658569868e-1 -8.135738236499e-1 1.535834800248e-1 1.165502250614e0 -1.511734670701e-1 2.588156370415e-2 -6.633846514939e-1 3.367333300150e-1 2.984464439607e-1 -9.586495989632e-1 1.070979153552e0 6.750932930580e-1 -8.287539105642e-2 1.310758777944e0 -1.730745463949e-1 2.304747525601e-1 3.991407094033e-1 3.434958330115e-1 2.767905436191e-1 3.614849920648e-1 -4.202295359704e-1 
-3.785209471812e-1 1.070265839051e0 1.014168547071e0 -7.591318221353e-1 -1.245346159935e0 1.331581952273e-1 1.683877366813e0 -1.411321290556e-1 -1.987785402929e-1 1.905910898253e-2 1.266423602547e0 -1.295019235749e0 6.155910597249e-1 5.087493671552e-1 6.858499713894e-1 9.967510410229e-1 -4.034222649198e-1 -3.061591802153e-1 1.314529007050e0 -9.341197995494e-1 2.128525890708e0 -6.209124111408e-1 1.455167919491e-1 8.168571199420e-1 1.943130402173e-2 9.095932914811e-1 -5.328805722235e-1 7.396950574267e-1 1.036728448404e0 2.484788133144e0 -4.897247649662e-2 4.812978785436e-1 -2.747684488616e0 1.615198523034e0 5.935938822593e-1 -2.430048275099e-1 -2.398640394668e-2 1.210633516947e0 -3.568105282981e-1 -3.234990455218e0 -2.773537248267e0 1.508793170439e0 1.261287934843e0 -4.066132145393e-1 -1.202614421677e0 -1.123286559514e0 1.329501857132e0 -1.481290691841e0 -2.096983075565e0 -2.370537892052e0 1.506361368693e0 -2.578388637398e-1 -5.220617771062e-1 1.191327161855e0 9.148419451388e-2 -5.458367727511e-1 
-8.745928413857e-1 -6.012104788531e-1 6.271137365510e-1 -4.405506358361e-1 9.679835400783e-1 -2.654125631458e-1 -5.781711959682e-1 1.038542382868e0 -3.666077128814e-2 8.094112599377e-1 -6.202444557401e-1 -1.182691103154e-1 -3.435329458703e-1 -2.020822252690e-1 -1.690039713718e0 7.095544654426e-1 -4.891600305130e-1 -2.027529908348e0 1.524293795756e0 6.434404568055e-1 1.329263846177e0 -1.050164192319e0 -1.676087465619e-1 -5.667590482954e-1 6.451359190342e-1 1.103920358591e0 -1.686673456470e0 -9.192508878908e-1 -1.473247572860e-1 1.468536662031e0 3.943983472972e-1 6.531005563754e-1 1.140018914444e0 5.738298071226e-1 -1.588323814280e-1 -1.747713948653e0 2.543793063255e-1 8.696300002777e-1 -2.138248826763e0 2.930482402591e-2 1.531989607127e-1 -1.325907035475e0 -1.229834442864e0 -6.830747448764e-1 3.222835344313e-1 5.418752341724e-1 -8.010611258576e-1 -1.482066616277e0 -6.573502301790e-1 1.278530650325e0 8.431989831014e-1 1.318017560219e0 -8.488205783447e-1 -4.559482618636e-1 3.933624888206e-1 6.994349130062e-1 
1.080280922566e0 -4.991056935740e-1 -6.562545217159e-1 1.137177546116e0 1.096037293052e-1 4.552083717019e-1 -2.210829131042e0 3.771203646300e-1 2.432900197639e-1 1.247515695386e0 -2.170791447147e-1 -6.182374446789e-1 1.135156051163e0 -2.455205012221e-1 -2.534177594223e-1 -5.643027647445e-1 5.882160034680e-2 -1.564527309581e0 -5.922385166511e-1 -4.690111818665e-1 1.704524120460e0 -2.709516770576e0 -8.659798432866e-1 1.977527931877e-1 -3.295766251143e-1 -1.775394422595e0 2.238251223284e0 1.708155586942e-1 1.228955170438e0 -5.483921774243e-1 1.302921641634e0 9.323281958008e-1 -2.081826215056e-1 3.806159961991e-1 2.180757221932e-3 5.911708908045e-1 6.846841944738e-1 9.230237246166e-1 1.801561934061e0 6.809419360622e-1 5.517471003602e-1 3.033264601646e-1 9.715775584499e-3 2.918065734597e-2 4.486010189624e-1 4.914908207157e-1 3.335474046468e-1 1.078839403370e0 4.639800040713e-1 1.785493951256e-2 -1.263041195153e0 1.195791408847e0 -1.202980255235e-1 1.294661246981e-1 6.594625048429e-1 7.397021934366e-3 
-9.016910372114e-1 -9.950043401000e-1 -5.452653663179e-1 -5.618620065610e-2 -1.270414788796e0 4.194425378924e-1 -1.295805031913e-1 -4.645596554429e-1 -1.552331255154e-1 -1.774110484173e-1 -1.034798616301e0 6.512632081406e-1 -1.281549073220e0 -5.936887689522e-1 -3.987028996474e-1 -1.133531630825e0 -4.907003659309e-1 -5.022708506737e-1 -7.480989259016e-1 6.731214572640e-1 -2.294375391481e-2 -1.066654777920e0 -1.053780078727e0 7.355016413153e-1 -7.876901756318e-1 -3.207145171450e-1 -1.218956359122e0 -6.841638614841e-1 5.732136920399e-1 3.875151321968e-1 -1.190517115625e0 1.077325664952e0 -1.085482118765e0 -7.778883006093e-2 4.389385511472e-1 2.959796265026e-1 -6.995086164721e-1 2.575070192078e-1 7.801399523769e-1 -7.459705583800e-1 -2.311702475404e-1 -3.245334373705e-1 -2.635674328167e-1 -8.386673585647e-1 1.177700292054e0 -2.910619610637e-1 7.427755209690e-2 -3.884091101471e-1 -5.048704500666e-1 -4.638458577935e-1 -6.483762783101e-2 -7.574336748380e-1 -6.430902136329e-2 -7.316129466134e-1 1.297108251311e-1 
6.482342560779e-1 1.096164844977e0 -9.421636137165e-1 -1.117766536596e0 9.846281806406e-1 -7.369676336754e-1 -5.205678684742e-2 -3.197786030486e-1 -7.922625685221e-1 -2.725662725687e-2 -4.748762370811e-1 -1.012560592821e0 1.374855674868e0 8.149501916810e-2 -2.228133706111e-1 5.342710474769e-1 4.370682001106e-1 -1.391314431044e-1 8.318402654937e-2 8.229197717782e-2 -3.577484448257e-1 3.756427637428e-1 3.731850682893e-1 -3.500869343568e-1 -7.459011924565e-1 -3.192479280000e-1 -6.041394826855e-1 -3.442688220845e-1 -1.251005305310e0 -3.428761410132e-1 -7.095184858539e-1 -3.479324214805e-1 -1.922893947061e-1 -1.482708150474e-1 -6.275816448754e-1 -5.256883448276e-1 8.306320471029e-1 4.653884652098e-1 -1.202837778388e0 -1.017943640763e0 1.253339971269e0 -7.176516364171e-1 -2.152204955934e-1 1.123614623213e-1 -9.845425578096e-1 5.546122103084e-1 -2.969798701442e-1 4.517836366932e-1 -1.265572284228e0 7.142341998569e-1 2.295691256935e0 -1.494432929386e0 1.050102601275e-1 -1.691268642945e-2 3.721288531990e-1 
4.988796966099e-2 -5.085287201075e-1 3.199468359152e-1 2.293859340663e-1 1.165399650206e0 5.469583961871e-1 5.713258320639e-1 8.572254243765e-1 2.550226370642e-1 -5.876236821106e-1 5.059619815071e-1 1.981435390347e-1 1.024222767007e0 5.053052805033e-1 6.097598033830e-1 -3.611108075168e-1 -1.323350142786e-1 -6.161164089510e-1 5.381453840161e-1 1.362713145000e0 4.165064159862e-1 1.089200938035e-1 -3.867138248340e-1 1.502837603146e-1 -2.718991033291e-1 -2.741255995149e-1 5.459453204575e-2 1.961875493288e-1 6.761511463235e-1 -3.371165981310e-1 6.181710932485e-1 2.720548702694e0 -1.628041399134e0 -2.168573597642e-2 -2.625728326541e-1 3.709026581108e-1 2.400373331123e-1 5.787384495677e-1 2.334796902467e-1 2.492103987872e-2 8.551261737419e-1 5.264412710244e-1 4.830645088265e-1 7.945606183105e-1 3.264240947642e-1 5.289398161399e-1 3.669969584193e-2 1.078087286111e-1 7.673295633933e-2 7.029965456767e-2 5.299135570224e-1 1.038226790234e-1 1.118457894430e0 -5.546331960274e-1 2.723408682160e-2 6.509850687515e-1 
2.084553059472e-1 -9.230947231246e-2 7.973948046212e-2 1.575572800667e-1 2.778657034114e-1 4.539376389678e-1 1.121502436808e-1 -5.676047218842e-1 2.878425909144e-1 -4.318389093680e-1 -1.893598425589e-1 1.127959148105e0 -1.393686394870e0 -3.580873330935e-1 -1.011067570457e-1 2.513604963632e-1 -4.646785980170e-1 4.367814844329e-1 2.659223403290e-1 -1.066659645951e-2 1.032954085093e0 6.344926160496e-1 -2.934680360041e-1 1.991672016719e-1 3.667459056048e-1 1.366400171770e-1 4.075231325635e-1 7.629943451582e-2 -2.392944815030e-1 7.539012676975e-1 5.625357867067e-1 -6.357277276155e-2 1.999726014524e-1 1.275412979304e-1 1.801018252743e-1 2.003569762897e0 1.978123266865e-1 6.675987658398e-1 7.024980345736e-1 -8.640944905886e-2 2.846486676583e-2 -1.651278718806e0 4.416709278661e-1 9.499196248733e-1 -6.248734432867e-1 2.548707610297e0 1.168429194787e-1 1.701087605061e-1 5.338457295584e-1 -1.996554155464e-1 1.666441602301e-1 5.795066188746e-1 -9.095659194421e-1 1.720471414806e-1 1.065324505380e0 6.112319961509e-2 
4.222411599356e-2 1.303126635046e-1 -1.359597620938e-1 -1.264669087531e-1 5.063258640797e-1 2.883276982067e0 3.389191346696e-2 4.749114233053e-1 -2.441449084745e0 -1.916998253813e0 5.436592562226e-1 -2.380987342376e0 2.044105159405e-1 6.659609958937e-3 2.683976299308e-2 2.281060938210e0 3.560742241040e-1 -2.343049761773e0 2.494725470172e0 6.915467343835e-1 -4.422125842982e-1 -1.209780511526e0 1.238838233513e0 -4.804725102576e-1 4.243809751625e-1 -4.058721256928e0 5.158060589547e-1 -8.275780399547e-1 -2.785554896854e0 7.822228374416e-1 -1.835437521955e0 7.379476015268e-1 -2.084765810167e0 -2.549395940117e-1 7.608564021222e-1 -1.567591006075e0 -7.011922935085e-1 5.358219826051e-1 1.925526580241e-2 -6.567478588437e-1 -1.005197408567e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.031661181503e-2 -3.534617639490e-1 4.866549827792e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.481421695034e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.054591364830e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.481421695034e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019587631338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731466004410e-1 5.157423845056e-1 4.343232899554e-1 7.327979581052e-1 4.584565990453e-1 5.219847827241e-1 2.100076606440e-1 5.030346563985e-1 4.867612789307e-2 3.643371608869e-2 4.006754798030e-3 3.279090792124e-2 4.818619281827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986022882719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923668023310e-1 5.113792620361e-1 4.401526787502e-1 7.446371178624e-1 4.395458851222e-1 5.018916897131e-1 1.788639635478e-1 5.186789349774e-1 4.424338342865e-2 2.662259141413e-2 2.764377377531e-3 3.599946351854e-2 4.887673264001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047019432569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.539670564038e-1 5.456010622607e-1 3.862724625179e-1 6.826554796258e-1 4.160150731080e-1 5.302922775672e-1 2.684506829205e-1 4.650104137869e-1 5.512232746807e-2 6.520975942341e-2 5.509883159442e-2 5.965552549749e-2 6.366848039449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044179078375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033538401132e-1 4.993911616382e-1 4.666082353785e-1 8.219305912768e-1 4.876841568000e-1 4.800308645224e-1 1.727710617198e-1 4.577415121453e-1 4.835767730287e-2 3.127712749024e-2 5.319344413820e-3 2.481993399350e-2 4.489357157990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989992579900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667433583856e-1 5.424307871567e-1 4.607497316199e-1 7.328191705531e-1 4.640298040145e-1 4.960726701252e-1 1.793649641651e-1 4.744100872245e-1 4.869112611664e-2 3.827673044600e-2 1.052252880641e-2 2.966470212771e-2 4.621691915852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.903646080301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949070926893e-1 6.121198539640e-1 4.110428774746e-1 5.946373126625e-1 4.112279461941e-1 5.335720580238e-1 2.032119220611e-1 5.363590787263e-1 4.923036384605e-2 4.162969656938e-2 2.387174083811e-2 4.273277430167e-2 4.910336295050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923618443805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.093411960531e-1 5.946447747948e-1 3.900789375932e-1 6.185623640635e-1 4.186949485850e-1 5.432116999559e-1 2.064952259318e-1 5.322691474237e-1 5.043337981508e-2 4.313213358016e-2 2.481003779866e-2 4.327705858487e-2 4.866753962551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989891732224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734405648623e-1 5.351490760096e-1 4.473098238845e-1 7.276306586384e-1 4.537438843377e-1 5.008346164030e-1 1.807800060636e-1 4.959543298361e-1 4.755195991625e-2 3.823344836026e-2 9.467501155122e-3 3.205094570166e-2 4.774491705583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990348402714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931334634557e-1 5.123879341054e-1 4.540834489553e-1 7.591822905608e-1 4.568823405111e-1 4.960141838611e-1 1.724616237277e-1 4.864873848693e-1 4.712249301521e-2 3.280046760792e-2 4.412736088113e-3 2.961764013734e-2 4.576239581911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986868243982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818181222931e-1 5.232142419527e-1 4.329413854087e-1 7.189997988855e-1 4.563752169349e-1 5.133133882270e-1 1.912455982887e-1 4.951992079981e-1 4.877823353831e-2 3.499045135706e-2 7.915969546398e-3 3.563317563558e-2 4.644345391629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986424320802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118750457326e-1 5.099066152533e-1 4.283020831717e-1 7.204336087016e-1 4.524780736908e-1 5.166420946444e-1 1.809939184686e-1 4.993041806470e-1 4.780141960134e-2 3.344144205572e-2 8.004351892320e-3 2.900053330754e-2 4.824095363477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022324746876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.666960106443e-1 6.000135511439e-1 3.540096001951e-1 6.024132165045e-1 3.670165514940e-1 5.817851346766e-1 3.001467565759e-1 5.389312310833e-1 5.794587230298e-2 6.650292338782e-2 6.754614120258e-2 6.420018233659e-2 5.511757532802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011600921938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991301455566e-1 5.051525579237e-1 4.545329512870e-1 7.681943614400e-1 4.633764400144e-1 4.967573359472e-1 1.799987577013e-1 4.836487403134e-1 4.763285111033e-2 3.316698488447e-2 3.657527804349e-3 2.986116253492e-2 4.649110541982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989453613784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.199582698579e-1 5.026756381123e-1 4.587493091291e-1 7.523647015475e-1 4.626369444845e-1 4.758037128038e-1 1.611286699066e-1 4.992284544042e-1 4.382455057246e-2 2.627839527599e-2 4.052114743525e-3 3.528100423711e-2 4.747184870850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986284735406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.784627650548e-1 6.008218125738e-1 3.781549236682e-1 6.066233477351e-1 3.856057832931e-1 5.378015971360e-1 2.668029063564e-1 5.527983635890e-1 4.831810287311e-2 5.960500890046e-2 5.941304550515e-2 5.404283219640e-2 5.783424652473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045376483995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050981837384e-1 4.998867971533e-1 4.837421076395e-1 8.296426915398e-1 4.858809048830e-1 4.681183765047e-1 1.670255145623e-1 4.528036036520e-1 4.762073326432e-2 2.937994497182e-2 6.253439866195e-3 2.499154718100e-2 4.493263903825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993447477277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.529993971923e-1 5.518384172331e-1 4.608801345675e-1 7.282359247549e-1 4.660487206454e-1 4.979950243231e-1 1.789033809905e-1 4.811031406662e-1 4.817490464533e-2 3.865803586587e-2 1.138842394440e-2 3.023546696489e-2 4.698650548381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.900522301833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958933150239e-1 6.074340373868e-1 4.107665416154e-1 5.954105850220e-1 4.099248422838e-1 5.393142992617e-1 2.040836500436e-1 5.322801051559e-1 5.000816004695e-2 4.085545697113e-2 2.345840211074e-2 4.265612306922e-2 4.843678384169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951493400006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.409690622238e-1 5.697518843428e-1 4.075946307415e-1 6.669273506281e-1 4.332734517673e-1 5.243833096803e-1 1.902175184072e-1 5.242547611600e-1 4.810136730561e-2 3.959077758640e-2 1.854614216910e-2 3.950672283004e-2 4.837642116429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973662041095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.545488687498e-1 5.436110070100e-1 4.052843751643e-1 6.884641260761e-1 4.360457280520e-1 5.436304292025e-1 2.029164680543e-1 5.164794302115e-1 4.919111229828e-2 4.246174189121e-2 9.642657418809e-3 3.353635913763e-2 4.784973782841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985516568412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871460492835e-1 5.155724852043e-1 4.423443111396e-1 7.483658485529e-1 4.588182965602e-1 5.047793820042e-1 1.778491657176e-1 4.899775273021e-1 4.705384719752e-2 3.280531381883e-2 4.283795885516e-3 3.095217151340e-2 4.556837423215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984361652487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683574425720e-1 5.324796743869e-1 4.358320533267e-1 7.067617864479e-1 4.366301240314e-1 5.159038663509e-1 1.952254889057e-1 5.159986165398e-1 4.761562952564e-2 3.632434411832e-2 8.443843561691e-3 3.663606475966e-2 4.815271796027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986539749487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908958284001e-1 5.182350855543e-1 4.138872276341e-1 7.289236925752e-1 4.380572474456e-1 5.262862883961e-1 1.892063464650e-1 5.085027985752e-1 4.828565029822e-2 3.498437756262e-2 7.265845924332e-3 3.506645606226e-2 4.694290459355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976720046586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.446741480251e-1 5.506497299411e-1 4.201454538916e-1 7.147859987609e-1 4.202316161417e-1 5.308233443672e-1 1.918551944625e-1 5.223269119316e-1 4.899958603359e-2 3.377599530439e-2 1.146240883508e-2 3.890185367144e-2 4.808780521939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987067562345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187237178417e-1 5.035341431352e-1 4.584673321941e-1 7.487652864484e-1 4.579597457984e-1 4.924651532134e-1 1.635536082866e-1 4.858801970119e-1 4.628152562056e-2 3.244639914688e-2 4.541527575237e-3 2.956400235207e-2 4.488492372025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015057573737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994679207499e-1 5.037767185129e-1 4.605509768113e-1 7.727385338645e-1 4.600216212862e-1 4.765826247212e-1 1.821736299762e-1 4.989979249240e-1 4.419093204558e-2 2.940204932181e-2 4.362290158192e-3 3.425279303587e-2 4.853955832981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912048789490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.746715361153e-1 6.210886638928e-1 4.032446820942e-1 5.801010262109e-1 4.257672112958e-1 5.416108779991e-1 2.103833004930e-1 5.431066595574e-1 4.831490866619e-2 4.913937161720e-2 2.396797598883e-2 3.925300523967e-2 5.139957032006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932403536545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.109812333359e-1 5.900490132614e-1 4.068491067713e-1 6.195368708435e-1 4.011266419664e-1 5.466411965707e-1 2.094478349904e-1 5.359842111501e-1 5.133950773158e-2 3.771827022260e-2 2.521543145492e-2 5.011036074748e-2 4.740385749874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984816790732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.829324487866e-1 6.041756814003e-1 3.997991172164e-1 6.098071547251e-1 3.882643357659e-1 5.192776926452e-1 2.574999539383e-1 5.466555733327e-1 4.686535838215e-2 5.896956587679e-2 5.747452292994e-2 5.352858501923e-2 5.956680071397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991437865768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.680939849868e-1 6.124965298383e-1 3.924340435535e-1 6.013405011048e-1 3.856621998681e-1 5.543146261033e-1 2.630631764580e-1 5.288540415791e-1 5.293613915562e-2 5.749134909420e-2 6.326957794700e-2 5.888419413153e-2 5.259750194755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038254531174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.175836511032e-1 4.960295693407e-1 4.948149635037e-1 8.314498535611e-1 4.727858397166e-1 4.342062773753e-1 1.609070502486e-1 4.787830932938e-1 4.334844355319e-2 2.321554164928e-2 6.094255934315e-3 3.033230546514e-2 4.870368642883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987773104113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992804583119e-1 5.102557659633e-1 4.536521771564e-1 7.291196821745e-1 4.408041864873e-1 4.911423897827e-1 1.843340778524e-1 5.071491163602e-1 4.598717924181e-2 3.363972889040e-2 5.306128152901e-3 3.905330833805e-2 4.804890540077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999822534163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895377596056e-1 5.111067214498e-1 4.588161607181e-1 7.643408144299e-1 4.676033656820e-1 4.946847828797e-1 1.766409646759e-1 4.751536444071e-1 4.817316768999e-2 3.402332371780e-2 4.567154714637e-3 3.048217238864e-2 4.469250180406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013349049647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974368136012e-1 5.120926087210e-1 4.801495329976e-1 7.719830404356e-1 4.932858953245e-1 4.775472067373e-1 1.730857884632e-1 4.489100081892e-1 4.773805187197e-2 3.346525020974e-2 6.275975550368e-3 2.724549925703e-2 4.413337828777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007641037550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046431140876e-1 5.038214409841e-1 4.280639284458e-1 7.598386289469e-1 4.809126191729e-1 5.180749133919e-1 1.840433480372e-1 4.667804302752e-1 5.100701672863e-2 3.537949384189e-2 4.366301479315e-3 2.700427316569e-2 4.370552899280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023813814362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.448810257207e-1 5.526844888992e-1 3.802671013380e-1 6.763892257876e-1 4.187718560966e-1 5.551705684567e-1 2.693445907490e-1 4.369377165198e-1 5.982452508983e-2 6.372553662785e-2 5.594121416530e-2 5.540979257802e-2 5.446617233365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986071227654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067416459711e-1 5.052858497579e-1 4.575409535501e-1 7.532758786019e-1 4.552826196040e-1 4.904359791786e-1 1.674518798666e-1 4.846936463700e-1 4.756379714095e-2 3.663883482288e-2 4.133650136269e-3 3.265511142504e-2 4.437138122835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993565169921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032673301708e-1 5.058173159776e-1 4.507618726337e-1 7.657749956718e-1 4.473952584311e-1 4.950282846424e-1 1.693829607579e-1 4.927653123146e-1 4.689020288897e-2 3.320983087009e-2 3.100051657953e-3 3.348907676007e-2 4.668267714453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989371781928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786268261181e-1 5.201630942027e-1 4.379373238182e-1 7.416251259720e-1 4.663165752381e-1 5.040976402425e-1 1.815785164787e-1 4.938019616005e-1 4.607421961435e-2 3.570786445246e-2 4.076952139295e-3 3.277459055354e-2 4.659109149702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004517566744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773524080953e-1 5.196946426522e-1 4.781432126685e-1 7.425352035667e-1 4.344528982689e-1 4.910067654153e-1 1.917006289440e-1 5.053726575624e-1 4.866620428284e-2 3.115223569347e-2 5.128676971157e-3 3.408117931753e-2 4.523085330621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998512443699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772256506555e-1 5.181413517343e-1 4.596525862682e-1 7.421714512853e-1 4.450416849233e-1 4.881509277938e-1 1.906198843142e-1 5.134496348983e-1 4.511194922273e-2 3.089210704034e-2 4.279176013390e-3 3.600591221344e-2 4.777012733612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988886742474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906611674921e-1 5.121937705038e-1 4.427060722964e-1 7.722212969942e-1 4.540829050558e-1 4.933877352084e-1 1.667287941764e-1 4.969841290909e-1 4.556464099907e-2 3.174732659846e-2 2.178653287743e-3 3.285838952047e-2 4.757186125013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995707334905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896119964214e-1 5.150543607903e-1 4.471067681098e-1 7.328264965426e-1 4.696650484199e-1 4.985470450638e-1 1.862756394239e-1 4.929443008178e-1 4.581794627091e-2 3.414290483385e-2 5.047405855050e-3 3.215738618183e-2 4.651003617365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019486139864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715150150299e-1 5.346088893707e-1 4.822492741138e-1 7.720947291570e-1 4.729515449147e-1 4.568552128521e-1 1.694259598634e-1 4.921667303707e-1 4.489812732039e-2 2.957489670867e-2 8.830410497986e-3 3.622832478988e-2 4.808702487457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018035326802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872025494890e-1 5.226102148582e-1 4.780006370134e-1 7.659733748509e-1 4.776037576816e-1 4.641406602236e-1 1.677131649052e-1 4.965142347547e-1 4.422539571456e-2 2.375986526787e-2 5.535094510326e-3 3.528573377652e-2 4.947064375604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002533650399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.573847264269e-1 5.296539370234e-1 4.533923698277e-1 7.357456745732e-1 4.536590737383e-1 5.031226046423e-1 1.972666047267e-1 5.054075807698e-1 4.733073874936e-2 3.235022754220e-2 5.150339809705e-3 3.516003392663e-2 4.690973864296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952478930034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718736621391e-1 5.351259192508e-1 4.327429920591e-1 6.828353915783e-1 4.191342431811e-1 5.200028415059e-1 1.949866226238e-1 5.175957706883e-1 4.785338889604e-2 3.889245102179e-2 9.361809120482e-3 3.480514377751e-2 4.726869419210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027517711726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689322944954e-1 5.324737017803e-1 4.823268348426e-1 7.849697499009e-1 4.649631830073e-1 4.532078534047e-1 1.748690492656e-1 4.993405663590e-1 4.404826905933e-2 2.786010748670e-2 8.850927201246e-3 3.673939245171e-2 4.893578247140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985136421304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005520829257e-1 5.096114226029e-1 4.504107729694e-1 7.294251031723e-1 4.500659703545e-1 5.044675331559e-1 1.804185285074e-1 4.916315500646e-1 4.891902616125e-2 3.761842397273e-2 5.509762588399e-3 3.213829689437e-2 4.436794793415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987801026610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124547460467e-1 5.026576510557e-1 4.410540258245e-1 7.620326756890e-1 4.510546042732e-1 4.983016358329e-1 1.690906951621e-1 4.897319367055e-1 4.731458752767e-2 3.269409949842e-2 3.399601374422e-3 3.167850817384e-2 4.633625944604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989745703263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747365779469e-1 5.219848877916e-1 4.542752177127e-1 7.236014922924e-1 4.535316962601e-1 4.954040838893e-1 1.913743823062e-1 5.082923032013e-1 4.548070946395e-2 3.372547960190e-2 4.805667804869e-3 3.539304625182e-2 4.714015873996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008021654908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978414694958e-1 5.051206130417e-1 4.777308379819e-1 7.498811198672e-1 4.330339877885e-1 4.797373830710e-1 2.005251003801e-1 5.024011684267e-1 4.666415870882e-2 2.985779029471e-2 5.749250317797e-3 3.492659386652e-2 4.455218166686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997860283141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757599852791e-1 5.169333975953e-1 4.516749959728e-1 7.645992466928e-1 4.412365155925e-1 4.966929357025e-1 1.869850818804e-1 5.042595223458e-1 4.572586592594e-2 3.058602819952e-2 3.436717217553e-3 3.318694364665e-2 4.678304708967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984869008146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846007626175e-1 5.152157232562e-1 4.396612032384e-1 7.670651405710e-1 4.532302521191e-1 4.953608146303e-1 1.696484678684e-1 4.993649412581e-1 4.569204618855e-2 3.192342895549e-2 2.658446770972e-3 3.309355328356e-2 4.735422738798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993011366605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928515696809e-1 5.147167075907e-1 4.516814872388e-1 7.265236955857e-1 4.743981534312e-1 4.953269218033e-1 1.866310465308e-1 4.866756050070e-1 4.525177314243e-2 3.375369597397e-2 6.244102508915e-3 3.276341183575e-2 4.619319627592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017261848088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713121293890e-1 5.431276218996e-1 5.105733196214e-1 7.769074715699e-1 4.913238123164e-1 4.273851970986e-1 1.572139817968e-1 4.761556432966e-1 4.331662060578e-2 2.815658976919e-2 1.090466947218e-2 3.333019125887e-2 4.755459999366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989633007847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711593813181e-1 5.297344463962e-1 4.122633295178e-1 7.044745845929e-1 4.484163401622e-1 5.325842871032e-1 1.984530163401e-1 5.148715515307e-1 4.853523306073e-2 3.856048410680e-2 7.307324950969e-3 3.561642718279e-2 4.765660158415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991526923168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.582980804305e-1 5.292442809965e-1 4.487929305218e-1 7.447461849920e-1 4.477765304111e-1 5.006551120908e-1 1.895615370898e-1 5.074738423935e-1 4.652821200424e-2 3.197606316911e-2 4.886710613982e-3 3.423765403531e-2 4.734978441918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966439019832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905408598125e-1 5.222379556250e-1 4.312559521419e-1 6.971175999458e-1 4.363766678217e-1 5.209434398277e-1 1.886931305458e-1 5.042471905982e-1 4.815359255389e-2 3.890786530044e-2 7.588612387847e-3 3.372696983822e-2 4.664918343294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010534597512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862387018411e-1 5.170193623910e-1 4.376374248817e-1 7.562392759743e-1 4.564794342820e-1 4.964869342809e-1 1.825694543311e-1 5.068333706528e-1 4.642414831467e-2 3.401669521884e-2 5.676181855191e-3 3.634904771361e-2 4.856456577488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977087163643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851411292319e-1 5.336920695842e-1 4.618500800315e-1 7.195675777642e-1 4.483267267398e-1 4.857118333544e-1 1.681154653026e-1 5.019534650242e-1 4.670307845886e-2 3.511608777040e-2 9.054124740356e-3 3.473041207515e-2 4.712511356554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986661194776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928083563147e-1 5.155337506459e-1 4.212803347416e-1 7.351387615608e-1 4.413341014154e-1 5.280173067649e-1 1.833144295893e-1 4.974403574958e-1 4.898310492995e-2 3.976761228685e-2 5.194899825035e-3 3.135148137220e-2 4.649669783403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994024639219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683354537042e-1 5.239415460457e-1 4.614833711907e-1 7.511452007506e-1 4.454051541684e-1 4.982371336681e-1 1.812343575518e-1 4.988753876191e-1 4.710467047494e-2 3.507314427260e-2 3.942141635048e-3 3.317597699257e-2 4.607110114504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004700874776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897379663959e-1 5.117454087011e-1 4.831265974665e-1 7.604555492349e-1 4.341593822078e-1 4.729559802465e-1 1.812411358097e-1 5.085974007776e-1 4.574844663167e-2 2.968150436054e-2 4.431250545390e-3 3.524171502983e-2 4.757853736860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994381109108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813204468656e-1 5.159104390213e-1 4.430215025126e-1 7.581291899836e-1 4.524148259668e-1 5.011458914071e-1 1.783777531835e-1 4.982399121659e-1 4.708756106563e-2 3.251043498259e-2 3.198817139592e-3 3.624870748279e-2 4.677562733066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001310603892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748198479004e-1 5.179075596597e-1 4.596512379515e-1 7.563051624549e-1 4.500094822314e-1 4.881190780358e-1 1.887235410308e-1 5.030326526123e-1 4.537189177310e-2 3.106074852071e-2 4.097426742987e-3 3.408472284340e-2 4.812725213488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989348922451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.069020306519e-1 5.087849112236e-1 4.418641647167e-1 7.381771515142e-1 4.650089194442e-1 5.011416062874e-1 1.755484065599e-1 4.867450874768e-1 4.735021698814e-2 3.552715837586e-2 5.434774119979e-3 3.185317911669e-2 4.501131597524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935264330159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.666589631022e-1 6.250908681077e-1 3.884722152861e-1 5.801147743221e-1 4.035100604468e-1 5.708701002950e-1 2.446385222273e-1 5.024041909544e-1 5.495963250256e-2 5.015993276290e-2 5.061242584556e-2 4.989248064075e-2 4.788016366547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028022457652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569442951937e-1 5.323705839751e-1 4.707402301288e-1 7.609613177931e-1 4.688368545592e-1 4.860277621321e-1 1.833470279770e-1 5.016388918917e-1 4.500764829627e-2 2.750663385254e-2 4.861038257243e-3 3.860633047353e-2 5.117384312187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011528478700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.174749683689e-1 5.003985072565e-1 4.449955553950e-1 7.604437955905e-1 4.769606555107e-1 4.879896258590e-1 1.733989106222e-1 4.865733541381e-1 4.580899287346e-2 3.007108552559e-2 6.214249758165e-3 3.446044644500e-2 4.673833135625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924065695329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.532464955346e-1 6.216881199903e-1 3.616684532881e-1 5.659634862843e-1 3.544938068773e-1 5.483454116713e-1 2.741089868250e-1 5.706243033371e-1 4.915680676946e-2 5.882515677507e-2 5.377443809291e-2 5.407329420473e-2 5.809693567843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034778648745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631745781474e-1 5.281675085388e-1 4.651413659477e-1 7.709692196674e-1 4.633605845374e-1 5.001278730700e-1 1.900557554500e-1 4.876448897926e-1 4.859429045560e-2 3.301358905439e-2 7.057023288931e-3 2.999137305913e-2 4.748059773579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017812276400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652078318660e-1 5.412764853025e-1 4.849093900324e-1 7.534403634434e-1 4.865593960371e-1 4.874346075015e-1 1.765938232830e-1 4.577312092732e-1 4.914363088313e-2 3.483622443171e-2 9.576106090009e-3 2.663382081782e-2 4.446938743815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983009320292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826183710430e-1 5.186130645719e-1 4.139819239990e-1 7.283793312547e-1 4.322401552099e-1 5.238380300746e-1 1.923291319987e-1 5.197952118129e-1 4.671913499602e-2 3.456126112617e-2 4.578261730923e-3 3.647368567401e-2 4.888175680009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987786385117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832833119139e-1 5.174201908485e-1 4.354883357067e-1 7.345137424179e-1 4.383995930040e-1 5.114934738614e-1 1.883955488308e-1 5.096355398915e-1 4.725607336177e-2 3.466514176050e-2 5.514370525465e-3 3.439785607076e-2 4.732320692412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988276820363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753624745581e-1 5.301548359183e-1 4.460051333463e-1 7.265070850225e-1 4.491080462537e-1 5.152629311054e-1 1.833415054248e-1 4.909080331946e-1 4.882496387276e-2 3.840512130522e-2 6.922582629231e-3 3.172273237681e-2 4.575137535538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896184517455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.473737407193e-1 5.792278029545e-1 4.505469527889e-1 5.818763977010e-1 4.049399076654e-1 5.157354013759e-1 1.978997495859e-1 5.164996239793e-1 5.173386219960e-2 3.737369178476e-2 2.409249959580e-2 4.031906522388e-2 4.856582188112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954785278988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.690379649921e-1 6.104249432796e-1 3.630484032122e-1 5.822972658926e-1 3.942399182740e-1 5.354635009678e-1 2.881010880679e-1 5.233423512814e-1 5.783154022870e-2 5.943873622878e-2 6.049777464623e-2 5.904220808010e-2 5.201958383628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928636751213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.103769906284e-1 6.056465336127e-1 4.418872136774e-1 5.957943027914e-1 4.261185715695e-1 4.900043083850e-1 2.029039255701e-1 5.423559447784e-1 4.864059590019e-2 3.786025155337e-2 2.889715571434e-2 4.799685049367e-2 5.015410653898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008782054626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940536322011e-1 5.084524479828e-1 4.707528790975e-1 7.596171714651e-1 4.617637687338e-1 4.839962106620e-1 1.909248555602e-1 4.781320861066e-1 4.621885089450e-2 3.330436726201e-2 6.578098259557e-3 3.023105655433e-2 4.475662984675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.890065303315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642025403968e-1 5.725100074014e-1 4.520956448316e-1 5.919610228989e-1 4.239036061890e-1 5.082383726699e-1 1.892583878729e-1 4.873686323451e-1 5.194512448951e-2 3.648384356875e-2 2.441688081516e-2 4.036636744604e-2 4.731487238979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017312503988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.409102279256e-1 5.795920819103e-1 5.077405176636e-1 7.365278905115e-1 5.185766960319e-1 4.709449312706e-1 1.502026142048e-1 4.324034542031e-1 4.791568949808e-2 4.490997648102e-2 1.626752136779e-2 2.669995361894e-2 4.462094930101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994168261809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068392912537e-1 5.052011418478e-1 4.825210821337e-1 7.348583323753e-1 4.479398858660e-1 4.755794949525e-1 1.910301346770e-1 4.901779015572e-1 4.563753500292e-2 3.021409615306e-2 5.855090833962e-3 3.474480399838e-2 4.356947115744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991294434724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940196013821e-1 5.139056892603e-1 4.555836047090e-1 7.328384250400e-1 4.667470487130e-1 4.894215763205e-1 1.858515774556e-1 4.924002853631e-1 4.524451535599e-2 3.145005222374e-2 5.324030460132e-3 3.212374108243e-2 4.638428735858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997242552256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.337910738712e-1 5.924931322578e-1 5.005144638843e-1 6.938523452447e-1 5.132435191636e-1 4.803749424170e-1 1.616850963858e-1 4.364598693339e-1 4.917774266301e-2 4.612508749158e-2 1.827514290356e-2 2.682751485783e-2 4.442262178201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918195117790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895954846150e-1 6.013024958189e-1 4.096566508265e-1 5.668827959709e-1 4.106720444862e-1 5.188632349788e-1 2.763775575880e-1 4.871148263848e-1 5.561888288777e-2 5.119152863969e-2 4.930574232035e-2 5.228309059508e-2 4.933078267784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018445269278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864741518092e-1 5.328590429854e-1 5.202979502285e-1 7.843911569118e-1 4.917235344002e-1 4.164660031852e-1 1.526245489707e-1 4.742445009403e-1 4.245143064419e-2 2.608911864535e-2 9.680233864759e-3 3.351460445542e-2 4.762899223706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969656432255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946691839765e-1 5.177102316301e-1 4.316060819293e-1 7.047062930836e-1 4.409244226189e-1 5.191169760979e-1 1.878068878275e-1 5.001618588146e-1 4.831457676517e-2 3.796292901220e-2 6.192867103248e-3 3.438252878709e-2 4.610159460890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.899385067224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.751193145539e-1 6.084782027483e-1 4.022361489853e-1 5.567306706977e-1 3.864330920694e-1 5.339762431713e-1 2.688653896828e-1 5.202074495220e-1 5.501771044772e-2 4.889419912178e-2 4.271036123302e-2 5.244927612568e-2 4.826700886505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934459924566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939697905182e-1 5.416672969269e-1 4.514627125952e-1 6.605645682421e-1 4.277810010000e-1 5.065854125208e-1 1.689702766303e-1 5.008238073596e-1 4.902414556080e-2 3.387908029919e-2 1.310356614500e-2 3.842429508885e-2 4.820397167924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009275940358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005450663451e-1 5.083938702760e-1 4.416883234556e-1 7.730511440045e-1 4.526877576516e-1 4.878239225398e-1 1.762660062115e-1 5.035256176016e-1 4.562770606328e-2 3.133507218937e-2 4.597507478127e-3 3.572875963874e-2 4.800518690297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979657445624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805166699642e-1 5.205868438729e-1 4.670174607707e-1 7.349153064439e-1 4.449518179357e-1 4.885180213026e-1 1.775166661219e-1 5.026750628393e-1 4.540102524038e-2 3.230166890955e-2 4.055517365958e-3 3.477091967368e-2 4.643046518355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945952000096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863616302631e-1 5.420417357416e-1 4.439361412759e-1 6.691685447864e-1 4.221381857624e-1 5.153443796015e-1 1.811684998636e-1 5.077552532756e-1 4.940491999175e-2 3.299863045518e-2 1.334572379362e-2 3.515974798388e-2 4.712860730129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980044635161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.361472577049e-1 5.901251925767e-1 4.837837380251e-1 6.771889199069e-1 5.003640048364e-1 4.845643134276e-1 1.632673530345e-1 4.593144234798e-1 4.766687546840e-2 4.399159440541e-2 1.739488626665e-2 2.882837562766e-2 4.740770040116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003557060477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013116033817e-1 5.061459778652e-1 4.769357407395e-1 7.476203107116e-1 4.496948725238e-1 4.726014132646e-1 1.920642418096e-1 4.975630375836e-1 4.508709891608e-2 2.865466215252e-2 5.607086406781e-3 3.453138740625e-2 4.573962771553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995665492995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056097393443e-1 5.070845074790e-1 4.530753285650e-1 7.544479039403e-1 4.675257568463e-1 5.004873641111e-1 1.745393252757e-1 4.706369711768e-1 4.745059477499e-2 3.661824498331e-2 4.573055205960e-3 2.920985141313e-2 4.440684987906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000373264890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833999633381e-1 5.356867017527e-1 4.756804967937e-1 7.318079231238e-1 4.988145753906e-1 4.903713350942e-1 1.606322457525e-1 4.591971912295e-1 4.808675741702e-2 3.538539114767e-2 8.581113728967e-3 2.701930470427e-2 4.571026541681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976602638064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.493119414384e-1 6.174989924520e-1 3.457769189635e-1 5.732510968915e-1 3.798956653800e-1 5.558345022509e-1 2.968208701922e-1 5.518723832156e-1 5.946233033268e-2 6.311776086893e-2 6.569454253172e-2 6.609039892857e-2 5.197523461841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923588561582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.190269187072e-1 6.054034164653e-1 4.454296299705e-1 6.058714127109e-1 4.460438972964e-1 4.809848203063e-1 1.947660854033e-1 5.120974896873e-1 4.958618099563e-2 3.924313085651e-2 3.350083697256e-2 4.396045948436e-2 4.767428272549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003021614653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778255589904e-1 5.244463510878e-1 4.534510511747e-1 7.433978377164e-1 4.563431723816e-1 5.091296542091e-1 1.888772141598e-1 4.809226961286e-1 4.989740478759e-2 3.755470101191e-2 6.559261556904e-3 2.985487170877e-2 4.476183973893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003022237979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561366451319e-1 5.361297483622e-1 4.492193232582e-1 7.253019971867e-1 4.402317918323e-1 4.994112294253e-1 1.941331164047e-1 5.298803204744e-1 4.695744525450e-2 2.911215111325e-2 7.164196140425e-3 3.863007770648e-2 5.071419568899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988509021959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888416348680e-1 5.148137946299e-1 4.198958359012e-1 7.336182852189e-1 4.383559371733e-1 5.196896611088e-1 1.932704360312e-1 5.083776635572e-1 4.711591219390e-2 3.497010506985e-2 5.020449203046e-3 3.592710652551e-2 4.861220047815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986493399229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817480379255e-1 5.177338557792e-1 4.265113073288e-1 7.275462615262e-1 4.238007215532e-1 5.124138745614e-1 1.956774328719e-1 5.302851214825e-1 4.593794769396e-2 3.451011995542e-2 4.090786604657e-3 3.674010733202e-2 4.949782461446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995851842775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766194206937e-1 5.196996226278e-1 4.614076147625e-1 7.525489483222e-1 4.431268543442e-1 4.931830976256e-1 1.840266421947e-1 5.043802796299e-1 4.608344981558e-2 3.065237095541e-2 4.227336374403e-3 3.315200928670e-2 4.674419614267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978062872962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799686551093e-1 5.192651140551e-1 4.221784716849e-1 7.280304924033e-1 4.228330294013e-1 5.304411527107e-1 1.892740485740e-1 5.157067763067e-1 5.037861254276e-2 3.708635506082e-2 3.765117042053e-3 3.384143740383e-2 4.529361066715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987870680553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778550896285e-1 5.187272521574e-1 4.275766789776e-1 7.236105536267e-1 4.304006664569e-1 5.215432482176e-1 1.999873067547e-1 5.180147814555e-1 4.816385511027e-2 3.488540325734e-2 5.797337624625e-3 3.388614353471e-2 4.742236375152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983737926381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684797074005e-1 5.250129795166e-1 4.409733752326e-1 7.412800487310e-1 4.376208241577e-1 5.102166688840e-1 1.811864547890e-1 5.136787293086e-1 4.750351140486e-2 3.338334411166e-2 2.992657634235e-3 3.410820189039e-2 4.730142331939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987381499518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842200672419e-1 5.181461720995e-1 4.503742862036e-1 7.542472127541e-1 4.523237070969e-1 4.939045504124e-1 1.705649433744e-1 5.025066140874e-1 4.542362261336e-2 3.207224045736e-2 3.235479621195e-3 3.269841395072e-2 4.766418960484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999376303451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773663010290e-1 5.195347086306e-1 4.700589853617e-1 7.407927834643e-1 4.455028589082e-1 4.847298073748e-1 1.929126759042e-1 5.064086405986e-1 4.570238304222e-2 3.183176155349e-2 5.514245293382e-3 3.238981114275e-2 4.663134114811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980410124881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681175096302e-1 5.262440142930e-1 4.445128845400e-1 7.259481755997e-1 4.319278947163e-1 5.128757708207e-1 1.902692446915e-1 5.151034487242e-1 4.768827564596e-2 3.371822688942e-2 3.070190255297e-3 3.429735577417e-2 4.663713330023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004275119325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796920982720e-1 5.225785503841e-1 4.517782125816e-1 7.497450796246e-1 4.308435272603e-1 5.057078700321e-1 1.828964108177e-1 5.112254489871e-1 4.733832758262e-2 3.548636018558e-2 7.829778900880e-3 3.279337856623e-2 4.636007613018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908310110669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858913678274e-1 6.024323610735e-1 3.965998844655e-1 5.818475420167e-1 3.943218249210e-1 5.482175406072e-1 2.371091112550e-1 5.527204224340e-1 4.957798075518e-2 4.277827312815e-2 3.054089246877e-2 3.924741374472e-2 4.702549597149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979803636790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900902834172e-1 5.227390166691e-1 4.342869300556e-1 7.244283252772e-1 4.466089805524e-1 5.149343873316e-1 1.750143651331e-1 4.982482074628e-1 4.789288659003e-2 3.998585609758e-2 7.897024906352e-3 3.166058413311e-2 4.601678916416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971251650418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588845517522e-1 5.500230940070e-1 4.256175723350e-1 6.995983564582e-1 4.376731161846e-1 5.223608061689e-1 1.799466635523e-1 5.171482142883e-1 4.790816405169e-2 3.721910515301e-2 1.166144207709e-2 3.609203051906e-2 4.711853387078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941199377688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.292858867052e-1 5.734875536830e-1 4.128924686130e-1 6.620450095396e-1 4.007139134298e-1 5.346288130081e-1 1.976894410994e-1 5.401240497908e-1 4.876713200104e-2 3.628984001948e-2 1.963511618874e-2 3.757530838164e-2 4.806484522849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982919005892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.401423226782e-1 5.533606740655e-1 4.431964676566e-1 6.894976528453e-1 4.235651179073e-1 5.252727887817e-1 2.041802409129e-1 5.218141061869e-1 4.968295581815e-2 3.994097116512e-2 1.255034003338e-2 3.331982774971e-2 4.639554009163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979511015445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866779043499e-1 5.171808425270e-1 4.516840354957e-1 7.441966773761e-1 4.565994333105e-1 4.881359844380e-1 1.776866637043e-1 4.985409126830e-1 4.502927992378e-2 3.109076255979e-2 4.362756299910e-3 3.114923570527e-2 4.717652707171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979930813959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909567051244e-1 5.192818334374e-1 4.497918494663e-1 7.187239380886e-1 4.483894484619e-1 5.051535985124e-1 1.839738417900e-1 4.959754294784e-1 4.823725221836e-2 3.350199418252e-2 8.050419636234e-3 3.244449293702e-2 4.545001062581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992146350031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804295059290e-1 5.215737172902e-1 4.375024055037e-1 7.379700376105e-1 4.279268879902e-1 5.096412537126e-1 1.879443569984e-1 5.198395620574e-1 4.727147666457e-2 3.158850861086e-2 6.761014206463e-3 3.551481676809e-2 4.818280668936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983119309029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707101690467e-1 5.250528872628e-1 4.272675250135e-1 7.172918094734e-1 4.193584498665e-1 5.277822316117e-1 1.997904615868e-1 5.278088460111e-1 4.885170562332e-2 3.387730660021e-2 4.371192348749e-3 3.382031804502e-2 4.713640653915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988423454095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.560289683465e-1 5.296389638141e-1 4.492252265491e-1 7.345787735911e-1 4.360021855545e-1 5.019135007841e-1 1.966137772276e-1 5.201680119734e-1 4.673800939837e-2 3.177720158445e-2 4.722282967764e-3 3.296634696030e-2 4.805020534381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984037683703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630254308465e-1 5.269425998862e-1 4.413923163437e-1 7.417740638059e-1 4.308165537913e-1 5.140821946589e-1 1.883948089607e-1 5.143577712638e-1 4.788099503263e-2 3.208391392339e-2 2.820469338413e-3 3.358794839176e-2 4.687861745977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978825857495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704701686861e-1 5.248209247914e-1 4.260385455861e-1 7.050672302912e-1 4.247072203464e-1 5.249148451813e-1 2.056207662413e-1 5.271404531274e-1 4.763608619179e-2 3.428956805270e-2 6.690749353881e-3 3.428789312218e-2 4.714140652327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990191787431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742658604628e-1 5.232117677805e-1 4.295982266631e-1 7.264373326082e-1 4.133977595725e-1 5.235951684360e-1 1.945938932463e-1 5.335670918429e-1 4.882783960814e-2 3.381306551797e-2 6.320378024966e-3 3.483290517012e-2 4.773049849749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994719185773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933496844278e-1 5.174967351793e-1 4.407869543933e-1 7.402835608293e-1 4.491187558985e-1 5.064551618612e-1 1.805038296149e-1 5.000437223262e-1 4.749145228498e-2 3.397450751216e-2 7.615284707175e-3 3.060902450562e-2 4.699051223306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973882629249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858988339439e-1 5.229134986351e-1 4.278726598851e-1 6.975894195217e-1 4.305212869141e-1 5.256644652034e-1 1.918302327484e-1 5.196092015828e-1 4.818819484327e-2 3.448378883871e-2 7.411134927212e-3 3.472669670425e-2 4.717321550135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992527146718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782981034423e-1 5.220342808206e-1 4.360196861749e-1 7.380688136443e-1 4.292109684085e-1 5.130720255528e-1 1.874408596119e-1 5.202804470999e-1 4.757760254715e-2 3.089298137206e-2 5.599779957754e-3 3.590911890902e-2 4.812247917718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963716811341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453334764123e-1 5.473147255312e-1 4.246287103228e-1 6.688432628053e-1 4.125911724242e-1 5.348453447405e-1 2.135897796275e-1 5.360392968243e-1 4.930491972200e-2 3.729539142319e-2 1.192822936197e-2 3.484209010719e-2 4.716041203851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992977180073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908344673605e-1 5.126435753381e-1 4.510793524134e-1 7.519332670123e-1 4.598773673372e-1 4.971475787090e-1 1.795151432449e-1 4.898975647928e-1 4.615237990587e-2 3.278298394989e-2 4.444448245893e-3 3.069000060147e-2 4.597905116130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956186385131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619465414532e-1 5.470104975707e-1 4.380910082333e-1 6.849236226878e-1 4.399125415730e-1 5.133352364569e-1 1.876736818521e-1 5.072268723679e-1 4.800404898445e-2 3.560005621392e-2 1.286781124039e-2 3.329180661592e-2 4.630265988189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972681508672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.548235684395e-1 5.456821477048e-1 4.234486715904e-1 7.036707395762e-1 4.094010159239e-1 5.197135483488e-1 1.988471734135e-1 5.386526735706e-1 4.757139586547e-2 3.246090810368e-2 1.271255822024e-2 3.728088251167e-2 4.841622540319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999067805889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744544473185e-1 5.231197695883e-1 4.288743562874e-1 7.251409744404e-1 4.225014643352e-1 5.235815807185e-1 2.021449044697e-1 5.269953744969e-1 4.875757534452e-2 3.374900626273e-2 7.980934842631e-3 3.427893982646e-2 4.748847795771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006920288061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730139530261e-1 5.228118729038e-1 4.865785559056e-1 7.406604917937e-1 4.496883134107e-1 4.761315996526e-1 1.904571920562e-1 5.041733953583e-1 4.527727407632e-2 3.214510223571e-2 6.300232653014e-3 3.275450819069e-2 4.692779679838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982341237594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697004452834e-1 5.231740069984e-1 4.471372696446e-1 7.495116339152e-1 4.314908872637e-1 5.084979315200e-1 1.822193289383e-1 5.073102385360e-1 4.807339393345e-2 3.330645003500e-2 2.865211925923e-3 3.363260402044e-2 4.542183557953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977318914407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788482468336e-1 5.208034526005e-1 4.366773360608e-1 7.140217822393e-1 4.260387582968e-1 5.189661021087e-1 1.949832958907e-1 5.179159147558e-1 4.806536736792e-2 3.481793700244e-2 6.178570723258e-3 3.419430006076e-2 4.580785046657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988571924605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800873166130e-1 5.198182117757e-1 4.399028341983e-1 7.318322079735e-1 4.256739094070e-1 5.141083303651e-1 1.921662108801e-1 5.203098805677e-1 4.814835512858e-2 3.264479988350e-2 4.019546522453e-3 3.287641647014e-2 4.698390482005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980517514600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715189645221e-1 5.373080185974e-1 4.236991173632e-1 7.122633156359e-1 4.423589147782e-1 5.221638434016e-1 1.863432484033e-1 5.100795568120e-1 4.747979082946e-2 3.677858257425e-2 1.104196003215e-2 3.173389163757e-2 4.774831001300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947165002166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.401312483107e-1 5.591693435935e-1 4.081624370263e-1 6.615567162840e-1 4.121093824455e-1 5.384676311976e-1 2.096069895064e-1 5.347318614777e-1 4.836499195866e-2 3.536145723041e-2 1.528652835501e-2 3.642915153792e-2 4.778726324196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990152058659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645913042001e-1 5.355360492689e-1 4.303813157910e-1 7.242893260772e-1 4.256360575416e-1 5.177048036871e-1 1.881653457919e-1 5.287207791088e-1 4.768027021830e-2 3.302528134779e-2 9.310281762850e-3 3.656239530524e-2 4.854884855792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978091810243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.471804325614e-1 5.417844175744e-1 4.241850425032e-1 6.762530023212e-1 4.159464845446e-1 5.347520233653e-1 2.177068434663e-1 5.412471093544e-1 4.901399261379e-2 3.636085515219e-2 1.027530902630e-2 3.505746204175e-2 4.832883571773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991461976661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890829485961e-1 5.151426733278e-1 4.481136512139e-1 7.516207745313e-1 4.666109620592e-1 4.917083046067e-1 1.787707800909e-1 4.928323954385e-1 4.508020660635e-2 3.046562503136e-2 4.503810559065e-3 3.044246478868e-2 4.708737981138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979201449325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786415562468e-1 5.276231939377e-1 4.422582103580e-1 7.142608639401e-1 4.427941818477e-1 5.098735506310e-1 1.864996318042e-1 5.059759104581e-1 4.782182558534e-2 3.323131154869e-2 9.189062474660e-3 3.424804280368e-2 4.678410768915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990806830293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721586323497e-1 5.265114098280e-1 4.257504688815e-1 7.261647937843e-1 4.211055025171e-1 5.224795722979e-1 1.929746297947e-1 5.316676362360e-1 4.830973111290e-2 3.253141802758e-2 6.606017765356e-3 3.611978400738e-2 4.842723369086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983990687218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644100406452e-1 5.268902265132e-1 4.219328507976e-1 7.223688923435e-1 4.263897900293e-1 5.300217314964e-1 2.003210656939e-1 5.243380142543e-1 4.801042415323e-2 3.314411970985e-2 3.453525444706e-3 3.498960085894e-2 4.772040527807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952208927751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.129590274770e-1 5.899928063146e-1 4.358082656196e-1 6.441467878885e-1 4.055795397321e-1 5.243769524874e-1 2.018105218383e-1 5.461815043411e-1 4.823338509441e-2 3.744351796860e-2 2.063358279890e-2 3.733916468337e-2 4.770387150697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012049291986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745207113559e-1 5.214968140348e-1 4.786996720257e-1 7.638839942610e-1 4.524215091045e-1 4.745427180016e-1 1.822212000586e-1 4.981035779162e-1 4.577848886511e-2 3.173592093977e-2 7.584146239765e-3 3.331608938253e-2 4.774444980082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985855868899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962810746219e-1 5.121204725055e-1 4.559208804056e-1 7.406798835236e-1 4.481797863166e-1 4.959753508302e-1 1.781443759806e-1 4.992859398091e-1 4.675950536225e-2 3.115701242160e-2 4.832736752215e-3 3.047380757347e-2 4.604504279667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981554322595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827589834566e-1 5.178194798124e-1 4.402228796606e-1 7.557901311635e-1 4.360691710008e-1 5.046366700702e-1 1.708726496679e-1 5.116516647538e-1 4.593893129016e-2 3.321286126451e-2 2.079484258937e-3 3.279494342027e-2 4.770647277506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996810186548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631599624213e-1 5.259948787890e-1 4.541520958462e-1 7.147647116985e-1 4.240083854118e-1 5.159952194413e-1 2.097248955054e-1 5.218119255856e-1 4.885065721957e-2 3.250858005377e-2 5.437917432687e-3 3.405254053560e-2 4.634841660718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995884809538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822592743424e-1 5.176074242077e-1 4.336357397372e-1 7.306356075014e-1 4.377772471116e-1 5.179447359342e-1 1.937636263665e-1 5.126858905516e-1 4.742559583932e-2 3.485750450462e-2 5.921401115481e-3 3.425716082995e-2 4.711360149605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984547665265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724597438676e-1 5.221520695844e-1 4.272706966743e-1 7.513743759593e-1 4.411257002176e-1 5.230106404959e-1 1.758914499164e-1 5.063958228518e-1 4.848649929559e-2 3.532620755257e-2 1.869236696921e-3 3.264834284325e-2 4.653687930908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001872187610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820369159367e-1 5.162971970845e-1 4.680993271223e-1 7.269435881030e-1 4.440964163763e-1 4.919066277507e-1 1.971444723372e-1 5.118333588539e-1 4.657468149891e-2 3.002460774916e-2 5.843366167875e-3 3.393448532015e-2 4.713714330955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992606072619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617048308393e-1 5.310059966593e-1 4.491139139897e-1 7.104736598252e-1 4.199397411450e-1 5.141477953075e-1 2.053570996932e-1 5.273690132622e-1 4.814799723321e-2 3.367141438046e-2 8.105517070111e-3 3.555930555658e-2 4.800978765722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981809701592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775508410707e-1 5.215838348343e-1 4.418816843041e-1 7.294062597286e-1 4.443001860607e-1 5.043383665768e-1 1.882385578276e-1 5.113530352249e-1 4.594880365004e-2 3.163780788130e-2 4.915816979554e-3 3.312861194983e-2 4.752589550351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979994504289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831348342444e-1 5.189110600251e-1 4.366444338173e-1 7.523388102890e-1 4.366419465933e-1 5.085893998182e-1 1.699553612974e-1 5.115724545477e-1 4.708725416381e-2 3.251386721086e-2 2.013985749471e-3 3.310782115592e-2 4.748327537671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991534350127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782905058511e-1 5.193068735276e-1 4.370515084622e-1 7.537887774336e-1 4.473567534613e-1 5.117382043899e-1 1.761866670361e-1 5.058604409147e-1 4.737564943750e-2 3.280232067113e-2 1.951430536636e-3 3.230991378025e-2 4.751530462503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944629913920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.219055822058e-1 5.717259017602e-1 4.244045130829e-1 6.481842386394e-1 3.953090360679e-1 5.363588378404e-1 2.177553333144e-1 5.424279665210e-1 4.919766555364e-2 3.468843536376e-2 1.810988283372e-2 3.737250094355e-2 4.719001979289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965110909246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.313417689398e-1 5.697225589313e-1 4.518490714440e-1 6.932782488168e-1 4.209776956148e-1 4.972238435802e-1 1.903863184335e-1 5.305716642755e-1 4.514377473790e-2 3.274739468340e-2 1.663265952094e-2 3.579938839014e-2 4.943652187751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992261581066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975412241016e-1 5.111731303864e-1 4.517291949280e-1 7.300937532847e-1 4.439323827894e-1 4.996426859184e-1 1.878397307569e-1 5.069138001483e-1 4.704910559486e-2 3.140438236238e-2 5.921718120749e-3 3.263497747858e-2 4.638549519533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987951980994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790949730596e-1 5.189869318162e-1 4.423813409531e-1 7.525127414992e-1 4.395485791576e-1 5.031471031448e-1 1.744606338369e-1 5.151710840959e-1 4.585875298933e-2 3.275433499818e-2 2.086191996582e-3 3.343664311185e-2 4.851267033476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987929083840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636438785080e-1 5.257205062285e-1 4.558880189711e-1 7.300202020640e-1 4.219719565507e-1 5.096593007349e-1 1.969310830267e-1 5.196941240860e-1 4.776377357984e-2 3.089337177340e-2 4.958217184788e-3 3.427885651032e-2 4.650579462210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994307718784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854768842421e-1 5.163346406216e-1 4.447005515942e-1 7.412426171575e-1 4.436943663959e-1 5.060311786569e-1 1.862792290017e-1 5.070539725040e-1 4.671159927524e-2 3.161790042321e-2 5.078640432196e-3 3.307970120017e-2 4.700643727905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985472668249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801785588350e-1 5.196187149826e-1 4.400097597060e-1 7.490936464856e-1 4.410462600915e-1 5.129615859017e-1 1.720688192218e-1 5.071389841315e-1 4.780369164811e-2 3.366669792418e-2 1.883340578493e-3 3.325493846928e-2 4.674767027286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999635235243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927840210024e-1 5.108055858427e-1 4.717534959159e-1 7.373086904817e-1 4.472888798305e-1 4.862898937933e-1 1.917905837737e-1 5.020457380577e-1 4.589784708380e-2 2.917866340306e-2 5.934620603967e-3 3.245656126307e-2 4.610065419120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932999719708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.148032530926e-1 5.807574404484e-1 4.217555006759e-1 6.416715289521e-1 4.001608854815e-1 5.383289448720e-1 2.116160483764e-1 5.356520582317e-1 4.918343765340e-2 3.636604198219e-2 1.974718894955e-2 3.644264115237e-2 4.651474983995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993998762757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880121793762e-1 5.160394040196e-1 4.467945711550e-1 7.355443861141e-1 4.373499782452e-1 5.057740087030e-1 1.871771166685e-1 5.121370225224e-1 4.674107104819e-2 3.212451008252e-2 5.439013944569e-3 3.347807311011e-2 4.738742776695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983458297463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765821109503e-1 5.216743381274e-1 4.347751099713e-1 7.452204198346e-1 4.399683629572e-1 5.156359649704e-1 1.760991063114e-1 5.098898283797e-1 4.775768089769e-2 3.349785442590e-2 1.984528926053e-3 3.339046932902e-2 4.698252238177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990740392719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814595309527e-1 5.174776296724e-1 4.436405842059e-1 7.566418433712e-1 4.398267864320e-1 5.037017642174e-1 1.761269932028e-1 5.111793677386e-1 4.642143532798e-2 3.173916747736e-2 2.200440097720e-3 3.236973999255e-2 4.795511002999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989518538407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748176239053e-1 5.233308620736e-1 4.457282532725e-1 7.167983290623e-1 4.246693934318e-1 5.151064307721e-1 1.970856149579e-1 5.215024355808e-1 4.827222928963e-2 3.435552190642e-2 6.391759670963e-3 3.419803306312e-2 4.726205142043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975393542410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.526836288685e-1 5.534277285101e-1 4.557322906702e-1 7.091202036607e-1 4.383502566802e-1 4.973607178764e-1 1.836300218996e-1 5.104226124788e-1 4.610354395558e-2 3.274820991780e-2 1.407307678490e-2 3.391729560514e-2 4.782395550258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990671083150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949188069711e-1 5.134878941091e-1 4.556974119227e-1 7.257218574559e-1 4.456324563357e-1 4.999114842991e-1 1.848707178369e-1 5.066504203544e-1 4.707245793066e-2 3.172359137888e-2 5.316422579237e-3 3.313430350568e-2 4.653325847068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993957260864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823702596130e-1 5.156627154370e-1 4.448655892930e-1 7.668376480270e-1 4.499253651532e-1 4.989672940742e-1 1.722804566254e-1 5.022061407953e-1 4.684993153610e-2 3.158072573348e-2 2.254055761944e-3 3.290840913769e-2 4.724866967624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993296741665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.546491066584e-1 5.305387028606e-1 4.454939914816e-1 7.253487533524e-1 4.310983667880e-1 5.194976103145e-1 2.028492996322e-1 5.184335677078e-1 4.811547682484e-2 3.157281162465e-2 4.886231751598e-3 3.382556400301e-2 4.698725866544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984630915719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741688235920e-1 5.221056162032e-1 4.339277154396e-1 7.344098379005e-1 4.458341105919e-1 5.117830896521e-1 1.902655315875e-1 5.100112765792e-1 4.661683108116e-2 3.231497981288e-2 4.278244563653e-3 3.205177095128e-2 4.686308776421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991205164985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752070105051e-1 5.211727767668e-1 4.459453838329e-1 7.479165531531e-1 4.377482283380e-1 5.092356773398e-1 1.770594958675e-1 5.115405175883e-1 4.777979615384e-2 3.327372762833e-2 2.073619611679e-3 3.490231029485e-2 4.735006790518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006681774555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187791436259e-1 4.992709286604e-1 4.676910765653e-1 7.638403180222e-1 4.689651231369e-1 4.624407856407e-1 1.652694543883e-1 5.039692023623e-1 4.341134039605e-2 2.550548477396e-2 3.566270410656e-3 3.456940790035e-2 4.940323867164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984847821058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589129437157e-1 5.305828824516e-1 4.335878917460e-1 6.948763397517e-1 4.205049008884e-1 5.290085785338e-1 2.106028732989e-1 5.345830296815e-1 4.790793655819e-2 3.545735442161e-2 4.974462885600e-3 3.556355922582e-2 4.828506789933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984636021949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705665218666e-1 5.238231336084e-1 4.389434141061e-1 7.428135011169e-1 4.317947074280e-1 5.037007253283e-1 1.849850651350e-1 5.245530201386e-1 4.579870817268e-2 3.121662192355e-2 3.385963494112e-3 3.407285223285e-2 4.898178739763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992233643202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900855713450e-1 5.133232668585e-1 4.452580236125e-1 7.668163984898e-1 4.484168953281e-1 5.036734885653e-1 1.646083233876e-1 4.985393845824e-1 4.811025523673e-2 3.248809811451e-2 1.771539921678e-3 3.261098658701e-2 4.653141117257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991834629992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843738586031e-1 5.175390077436e-1 4.398758262518e-1 7.500828797409e-1 4.586371127545e-1 5.156712084587e-1 1.698385321398e-1 4.927310584453e-1 4.843028791437e-2 3.447578536238e-2 1.805864984056e-3 3.201867979995e-2 4.635452779368e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.230126923065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.916376344465e0 1.190297374639e-2 1.676053014902e0 1.172640638068e0 1.766803072603e0 -1.213183582844e-1 -5.992575730926e-2 -1.455459090388e-1 1.039824489192e-3 3.945505574952e-3 5.177822750089e-3 2.413521379997e-3 5.642297176425e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.293159486042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.032408005537e0 -6.406823104635e-2 1.667215925173e0 1.393033697626e0 1.632613334610e0 -1.459773302942e-1 -8.690868380002e-2 -1.413549472897e-1 3.662750064920e-4 1.554307117675e-3 1.736159093975e-3 1.950662494496e-3 5.903118131946e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.228825353243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.025987452075e0 -5.743405955954e-2 1.623040206746e0 1.382169260163e0 1.596002048403e0 -1.359232036522e-1 -8.038558904727e-2 -1.307244290702e-1 4.063425560083e-4 1.602921324464e-3 1.716995585911e-3 1.862020236129e-3 5.053874832284e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.180414590709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.959451177923e0 -1.021972404318e-2 1.541936526444e0 1.405495381799e0 1.596891492869e0 -1.160231499972e-1 -8.444245464677e-2 -1.219854924183e-1 8.177890857194e-4 2.932532303756e-3 1.740722849220e-3 3.105421810570e-3 7.143667309499e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.207417891714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.021119206285e0 -5.268203124249e-2 1.550988857075e0 1.439366858684e0 1.583174664226e0 -1.252513087503e-1 -8.503643952705e-2 -1.295182613487e-1 4.425800711129e-4 1.940531399511e-3 6.584453527922e-4 1.788197319622e-3 4.265921690646e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.226519005237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.005651740031e0 -4.260950754873e-2 1.567863858423e0 1.478891519701e0 1.560692698910e0 -1.298231221293e-1 -9.186497399244e-2 -1.282853247836e-1 4.803323067713e-4 2.240200560019e-3 5.932727071913e-4 2.171989497005e-3 5.163215553410e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.113608304744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.476647390286e0 2.603381376693e-1 1.393743085799e0 1.232880962031e0 1.761290027339e0 8.447262152412e-3 3.450906014788e-3 -6.185434699742e-2 5.135414538723e-3 1.314903259318e-2 8.640904119585e-3 8.206031802997e-3 3.533497395533e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.172534319604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.610173841785e0 1.865046606813e-1 1.771193434117e0 1.306843253557e0 1.434812397516e0 -9.771567256583e-2 -4.500263976046e-2 -2.777497721216e-2 3.451550707922e-3 8.383951756073e-3 6.917014937227e-3 1.097944202827e-2 3.768062056122e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.081939846197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.425654086899e0 2.893674871378e-1 1.393621177439e0 1.164262472824e0 1.759228691952e0 3.330879170645e-2 3.022872576578e-2 -5.454521693761e-2 5.437843474410e-3 1.379753856338e-2 9.581585603057e-3 8.455290339999e-3 3.541371428887e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.202285296739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.739030163877e0 1.234557922530e-1 1.759058023076e0 1.517724157368e0 1.294820009495e0 -1.059134094782e-1 -1.127271870230e-1 -4.188629975884e-2 2.891678741066e-3 7.994883952835e-3 3.800205858441e-3 1.122824078459e-2 2.809037592290e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.203004553659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.681105700095e0 1.487117663453e-1 1.734487284228e0 1.325327952099e0 1.504033232467e0 -1.040616968910e-1 -6.202268983652e-2 -5.494434443355e-2 3.005636145842e-3 8.183054225100e-3 5.957984618374e-3 9.981695341802e-3 3.238979255019e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.110239798409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.452011993817e0 2.757201282040e-1 1.745688953201e0 1.107100473215e0 1.504971059815e0 -5.331631681469e-2 3.097174872677e-2 7.218402876078e-3 3.695243926536e-3 9.023840493555e-3 1.049512971477e-2 1.191982923006e-2 4.739312004686e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.858799146286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.013540210379e0 5.021501435711e-1 1.524168225331e0 1.180159268427e0 1.128977553752e0 9.444615529150e-2 1.123109792420e-1 2.363184369832e-1 7.989033618654e-3 1.210254179563e-2 2.141768202750e-2 1.593835244486e-2 9.280563422427e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.940267169232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159361839913e0 4.324678044789e-1 1.634181290637e0 1.098899254669e0 1.319363019694e0 1.752712192094e-2 1.080659841576e-1 1.190391537264e-1 5.040564270339e-3 1.192626615936e-2 1.248701510102e-2 1.546776240999e-2 6.440092094265e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.228886760271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.812206723614e0 7.817057052890e-2 1.638218412592e0 1.333948609549e0 1.633188463619e0 -1.015933629088e-1 -8.450048726647e-2 -1.037122545605e-1 1.769623449715e-3 5.881269706211e-3 5.169395933736e-3 7.969646286485e-3 2.170149727328e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.244096939924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.829179098607e0 6.585553623413e-2 1.669972027243e0 1.281268780701e0 1.680695944536e0 -1.117704118193e-1 -7.761656917108e-2 -1.156357176682e-1 2.144066059975e-3 7.310579451224e-3 5.309861937903e-3 5.687702459404e-3 1.696041353544e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.232005768384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.850892045888e0 5.501135166412e-2 1.637049876111e0 1.389954641124e0 1.592269591652e0 -1.121067737527e-1 -9.345360818974e-2 -1.074121660144e-1 1.803986651659e-3 6.736983671149e-3 4.033738113540e-3 5.632047311014e-3 1.594054152484e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993453439324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.258229989074e0 3.798931935718e-1 1.674708317337e0 1.076417988355e0 1.396712971811e0 -1.006072196539e-2 9.614176026984e-2 7.512376540060e-2 4.544968675863e-3 1.104953630631e-2 1.041733259479e-2 1.419812748483e-2 6.076210407720e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.576418373380e-2" y3="-5.153415399668e-2" z3="2.586688905467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.119992471037e0" y3="6.591684709212e-1" z3="5.844979021829e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113124635402e0" y3="2.082058879891e0" z3="-3.081106896821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.447109173797e-2" y3="2.805671836631e0" z3="2.722042796096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.555544685652e0" y3="-7.519353027780e-2" z3="3.030198647033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.316056367723e0" y3="6.675436722883e-1" z3="1.736291481583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341284828510e0" y3="2.094126457370e0" z3="2.636873166596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.556022150099e0" y3="2.837779763570e0" z3="2.649718041325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.961845783503e0" y3="-1.184238877342e-2" z3="-3.761626046473e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.764080296647e0" y3="6.951619603646e-1" z3="2.225746131450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.750178412133e0" y3="2.102403480344e0" z3="2.369267718093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947753184903e0" y3="2.870979772376e0" z3="3.437501583918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408151591347e0" y3="-3.136756456979e-2" z3="6.566925444293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194787807859e0" y3="6.679370196977e-1" z3="8.213361958679e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207546674910e0" y3="2.127916374516e0" z3="2.641476255518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429674870286e0" y3="2.818868185567e0" z3="3.375127937603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893508483637e0" y3="-8.147489620633e-2" z3="3.080984701598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663591491166e0" y3="6.750338977855e-1" z3="1.297685536379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669213959047e0" y3="2.103557626361e0" z3="3.048002467176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877336697941e0" y3="2.818875764054e0" z3="1.955699118549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229727078848e1" y3="-2.669698614302e-2" z3="1.823148044736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108651467879e1" y3="6.530418957609e-1" z3="2.454379811516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107840599285e1" y3="2.078344908140e0" z3="2.666446734840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225901301819e1" y3="2.825391421779e0" z3="3.188172659064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472394261199e1" y3="5.703822361272e-3" z3="-2.700451299431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350930633068e1" y3="6.974967411809e-1" z3="3.040310331746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349572919795e1" y3="2.134172120686e0" z3="1.509989687844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471489884218e1" y3="2.876677874893e0" z3="2.475161740931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727018002616e1" y3="5.267950922250e-2" z3="9.907712644603e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595707597697e1" y3="7.782486709244e-1" z3="2.838093071021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597184342239e1" y3="2.184476370608e0" z3="3.343325175076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716272014042e1" y3="2.883885456640e0" z3="1.993141759481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971958526576e1" y3="1.834258348851e-2" z3="8.805494869272e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852711446367e1" y3="7.496308724954e-1" z3="2.188935799464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840924828129e1" y3="2.132465284649e0" z3="2.534133874223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960848421329e1" y3="2.898175872598e0" z3="4.315984850834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.995556118147e-2" y3="4.217114494397e0" z3="1.094784293908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232452647271e0" y3="4.975225092563e0" z3="1.025134426222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223268262355e0" y3="6.415875499887e0" z3="4.964228054604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.636772648492e-3" y3="7.132652858536e0" z3="3.176443009340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468699095757e0" y3="4.245455341944e0" z3="2.978303628216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245812276984e0" y3="4.958586120876e0" z3="-1.971189966234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.247370527568e0" y3="6.390791897587e0" z3="2.722298735539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.425240925395e0" y3="7.101227183175e0" z3="2.839984309502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905145179649e0" y3="4.286456197418e0" z3="2.147286894151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686653008276e0" y3="4.971890719593e0" z3="7.568474121043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682574577961e0" y3="6.376499833375e0" z3="2.624370440422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936671221555e0" y3="7.105193471544e0" z3="2.988626091699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399358300596e0" y3="4.228160210372e0" z3="1.465066280523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121939857368e0" y3="4.984736965820e0" z3="1.341466280000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137714326514e0" y3="6.423687086087e0" z3="7.280635960593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382849752419e0" y3="7.110654271639e0" z3="4.421898407416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835529258742e0" y3="4.221871898002e0" z3="1.708382509901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618246927575e0" y3="4.937804254007e0" z3="-2.359275620430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598909334730e0" y3="6.377061889857e0" z3="2.597984268656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813113842729e0" y3="7.043647990467e0" z3="3.127974369836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224941400527e1" y3="4.228235335894e0" z3="2.072316452262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105012737554e1" y3="4.922100055420e0" z3="5.659868834102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106189834052e1" y3="6.339046515267e0" z3="2.365902661461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230012641216e1" y3="7.120741292880e0" z3="2.260570369475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472932422731e1" y3="4.317777227688e0" z3="2.141099427967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347076972109e1" y3="5.008269971015e0" z3="2.039499200078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349984172344e1" y3="6.413161886304e0" z3="7.200706107525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475818749804e1" y3="7.110732146083e0" z3="4.057332256855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720182302448e1" y3="4.296193815374e0" z3="-7.911933259158e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597349978579e1" y3="4.994081032551e0" z3="-9.529123212710e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596162537346e1" y3="6.383454011307e0" z3="-1.140541237413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716171394861e1" y3="7.194890413882e0" z3="5.286413259702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961290649722e1" y3="4.349717030298e0" z3="2.166587270905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839868001409e1" y3="5.033098528691e0" z3="6.851536633543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846398707840e1" y3="6.453371322522e0" z3="-2.674822792345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971018428073e1" y3="7.140261809467e0" z3="2.655890575030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.606271591631e-2" y3="8.495998177728e0" z3="2.891551088246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238617192123e0" y3="9.243006104370e0" z3="2.671319908073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258012530572e0" y3="1.067905274216e1" z3="1.932715225347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.499362665142e-2" y3="1.142462647837e1" z3="2.548229459807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464993186049e0" y3="8.539948057235e0" z3="4.220068963115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166242970162e0" y3="9.232985953514e0" z3="-7.295887441429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.188092830747e0" y3="1.069052995403e1" z3="1.360100125501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449074417110e0" y3="1.137490588066e1" z3="4.901241090007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888009536552e0" y3="8.520660036208e0" z3="2.616161476101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.671284572821e0" y3="9.284970199719e0" z3="2.978922233069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.668349513154e0" y3="1.065543232013e1" z3="3.781950918159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906288380765e0" y3="1.138161586322e1" z3="3.386606100239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421326286588e0" y3="8.488156392750e0" z3="2.856775939027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203276311404e0" y3="9.278400393643e0" z3="-6.992187304304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115079979170e0" y3="1.072482821019e1" z3="2.911567514165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375564159230e0" y3="1.141760077896e1" z3="2.276262923778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.905343273242e0" y3="8.485877552684e0" z3="-1.914339517847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641492106392e0" y3="9.245348167233e0" z3="1.153998608055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621885395536e0" y3="1.064246007844e1" z3="1.907233758579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837475506572e0" y3="1.135955264193e1" z3="8.095532609985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232386280248e1" y3="8.524707188556e0" z3="1.795737530932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113346515191e1" y3="9.255268370748e0" z3="2.522285327691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108452225607e1" y3="1.067133304685e1" z3="3.545369135545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227931367937e1" y3="1.138661607057e1" z3="-7.988270125614e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478979617781e1" y3="8.518451684443e0" z3="2.691018456492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358607181849e1" y3="9.235809246318e0" z3="-3.493295207324e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356516397968e1" y3="1.069963980280e1" z3="1.258602085283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479015229398e1" y3="1.145380113655e1" z3="2.450112876541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720535942281e1" y3="8.633354471188e0" z3="3.279905664211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598397160695e1" y3="9.281727855684e0" z3="2.643947551860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598647112383e1" y3="1.070811387692e1" z3="1.755205740459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721337869621e1" y3="1.138366975429e1" z3="5.043629674996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965667288217e1" y3="8.544325276146e0" z3="2.298696545980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844200592600e1" y3="9.273291713486e0" z3="1.759339187631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841900030342e1" y3="1.066821731006e1" z3="-8.681983863160e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964483191336e1" y3="1.137148253571e1" z3="-1.252195369067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.325969814757e-2" y3="1.281744200688e1" z3="7.919479475224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241686433677e0" y3="1.352967612808e1" z3="2.089665021741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243477481556e0" y3="1.490811707212e1" z3="1.637692915610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.380496081375e-2" y3="1.560529394699e1" z3="-4.145253355564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.439243303472e0" y3="1.277674525382e1" z3="1.975762291663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208686045503e0" y3="1.351929541122e1" z3="1.707897594170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227810635117e0" y3="1.491009247516e1" z3="1.231457463344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.431013302576e0" y3="1.560521771045e1" z3="2.483427085291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919426826663e0" y3="1.280752095920e1" z3="5.686346088967e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693515324686e0" y3="1.350514630165e1" z3="2.381651054094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677066221000e0" y3="1.492295410058e1" z3="3.572649565657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907327235282e0" y3="1.559909724962e1" z3="2.976744602628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366530653429e0" y3="1.283589227190e1" z3="5.677754287259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136982308524e0" y3="1.353169098930e1" z3="-5.365870006508e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135678613028e0" y3="1.491439341192e1" z3="1.857714280008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365688289782e0" y3="1.559455251485e1" z3="3.011228007333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826348783227e0" y3="1.277530529248e1" z3="2.257512785083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588135218064e0" y3="1.352430643690e1" z3="2.232735783660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583497729653e0" y3="1.492345562415e1" z3="3.291488771756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813426057627e0" y3="1.560397063109e1" z3="2.520378943675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230338286388e1" y3="1.280632982486e1" z3="1.017650153298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105120054044e1" y3="1.349993562755e1" z3="2.303442672144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105431926851e1" y3="1.492588674328e1" z3="3.198025845964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228741968445e1" y3="1.559150297121e1" z3="2.879622866685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475542037206e1" y3="1.284996010334e1" z3="4.471799482066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352305726685e1" y3="1.353425325341e1" z3="-8.255251787561e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351628346108e1" y3="1.491231497954e1" z3="1.834633749026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474436085550e1" y3="1.560866508332e1" z3="2.848221634839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720849482563e1" y3="1.278434851173e1" z3="2.009524363499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598917974357e1" y3="1.353133853408e1" z3="1.710164056390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597100398534e1" y3="1.492969010031e1" z3="3.113038039586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718972391967e1" y3="1.561714113945e1" z3="2.733547147116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965715782515e1" y3="1.279018172074e1" z3="2.082696924848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843889278355e1" y3="1.349703684555e1" z3="2.558894104200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842381354797e1" y3="1.492072302321e1" z3="3.229624665130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965053752347e1" y3="1.559735296142e1" z3="2.665793288326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.352512512213e-3" y3="1.700796231283e1" z3="1.605775999357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249031548186e0" y3="1.770323168286e1" z3="2.924988786961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224595181868e0" y3="1.913702554754e1" z3="6.168028430303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850594567691e-2" y3="1.981819592214e1" z3="-2.189148754661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443628435447e0" y3="1.698819467714e1" z3="4.216726551283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236023217604e0" y3="1.768980717535e1" z3="-1.069089770644e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237617753937e0" y3="1.909230423865e1" z3="-3.507335238600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480934820090e0" y3="1.979723144516e1" z3="2.970297132432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.869337643105e0" y3="1.700179091439e1" z3="2.737894475707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658461534075e0" y3="1.769038644051e1" z3="4.133131441659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701296416282e0" y3="1.909870542588e1" z3="-4.951642811130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916731073036e0" y3="1.982506216012e1" z3="-4.186807787034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380768526875e0" y3="1.699742976964e1" z3="1.940135778259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124795999517e0" y3="1.768764022970e1" z3="2.440722358108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149154787361e0" y3="1.911449061439e1" z3="2.631278579266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378916848447e0" y3="1.981463819570e1" z3="-4.660588694151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822438350353e0" y3="1.698704754534e1" z3="2.285412146637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611327717974e0" y3="1.767924409537e1" z3="-5.785573259867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607333145155e0" y3="1.908423510745e1" z3="-4.873391064930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839645974719e0" y3="1.978867928131e1" z3="3.785955463669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227334989715e1" y3="1.699655664892e1" z3="1.822067537698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103645277178e1" y3="1.767275698955e1" z3="-1.145168064374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106571439967e1" y3="1.908354342392e1" z3="-5.646201400890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880281891e1" y3="1.981245805671e1" z3="-4.613496881998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477814158085e1" y3="1.701811928778e1" z3="2.610972554324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353229320648e1" y3="1.770243441307e1" z3="2.428935420556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354091830390e1" y3="1.911847981526e1" z3="2.405840875516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475870290935e1" y3="1.985376923357e1" z3="-5.666770655105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718628950549e1" y3="1.700283812689e1" z3="3.274836200426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599112557118e1" y3="1.771250482968e1" z3="4.305964957800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599207245760e1" y3="1.912588508843e1" z3="-4.013805343544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721083973528e1" y3="1.984111697702e1" z3="6.171709564192e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962049212435e1" y3="1.700572935264e1" z3="2.171158325671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840739198525e1" y3="1.770205685673e1" z3="4.017578732613e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843627250189e1" y3="1.913975702643e1" z3="-1.871152272176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966827736577e1" y3="1.986806859523e1" z3="-2.340387126717e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.465067952258e-1" y3="1.627404040777e1" z3="-1.741078672778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.416534496270e0" y3="1.691262416320e1" z3="-1.920040578292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306611356062e1" y3="1.683469740018e1" z3="-1.928833956404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.145386625710e0" y3="1.437727480499e1" z3="-1.741119754817e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.014352176509e1" y3="1.432096678069e1" z3="-1.879984466380e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704078031262e1" y3="1.413275780467e1" z3="-1.842112981525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.823519458166e-1" y3="9.842559491555e0" z3="-1.257456993757e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.964204856766e0" y3="9.434474995109e0" z3="-1.327534015331e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.387982668100e1" y3="9.848540414940e0" z3="-1.237107692424e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692163042352e0" y3="8.179446197823e0" z3="-1.401537801202e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.066699392775e1" y3="8.270703219309e0" z3="-1.368334459312e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.790864786865e1" y3="7.072277148675e0" z3="-1.233545115389e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.763392378771e0" y3="2.615354680807e0" z3="-1.143342517477e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.651247463903e0" y3="2.624053358726e0" z3="-1.230555130324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.370206910355e1" y3="2.997224945835e0" z3="-1.451355289895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.925315045991e0" y3="1.320903467764e0" z3="-1.441068888379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.384383630916e0" y3="1.248498404277e0" z3="-1.517332865276e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.667851209388e1" y3="5.527119960614e-1" z3="-1.201013288234e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0858,-.0515,.0259;-1.12,.6592,.0058;-1.1131,2.0821,-.0308;.0945,2.8057,.2722;2.5555,-.0752,.303;1.3161,.6675,.1736;1.3413,2.0941,.2637;2.556,2.8378,.265;4.9618,-.0118,-.0038;3.7641,.6952,.2226;3.7502,2.1024,.2369;4.9478,2.871,.0344;7.4082,-.0314,.0066;6.1948,.6679,.0082;6.2075,2.1279,.0264;7.4297,2.8189,.3375;9.8935,-.0815,.3081;8.6636,.675,.1298;8.6692,2.1036,.3048;9.8773,2.8189,.1956;12.2973,-.0267,.0182;11.0865,.653,.2454;11.0784,2.0783,.2666;12.259,2.8254,.3188;14.7239,.0057,-.0027;13.5093,.6975,.0304;13.4957,2.1342,.151;14.7149,2.8767,.2475;17.2702,.0527,.0099;15.9571,.7782,.0284;15.9718,2.1845,.3343;17.1627,2.8839,.1993;19.7196,.0183,.0088;18.5271,.7496,.2189;18.4092,2.1325,.2534;19.6085,2.8982,.0432;.02,4.2171,.1095;-1.2325,4.9752,.1025;-1.2233,6.4159,.0496;.0026,7.1327,.0318;2.4687,4.2455,.0298;1.2458,4.9586,-.0197;1.2474,6.3908,.0272;2.4252,7.1012,.284;4.9051,4.2865,.2147;3.6867,4.9719,.0757;3.6826,6.3765,.2624;4.9367,7.1052,.2989;7.3994,4.2282,.1465;6.1219,4.9847,.1341;6.1377,6.4237,.0728;7.3828,7.1107,.0442;9.8355,4.2219,.0171;8.6182,4.9378,-.0236;8.5989,6.3771,.026;9.8131,7.0436,.3128;12.2494,4.2282,.2072;11.0501,4.9221,.0566;11.0619,6.339,.2366;12.3001,7.1207,.2261;14.7293,4.3178,.2141;13.4708,5.0083,.2039;13.4998,6.4132,.072;14.7582,7.1107,.0406;17.2018,4.2962,-.0079;15.9735,4.9941,-.0095;15.9616,6.3835,-.0114;17.1617,7.1949,.0529;19.6129,4.3497,.2167;18.3987,5.0331,.0685;18.464,6.4534,-.0267;19.7102,7.1403,.2656;-.0261,8.496,.2892;-1.2386,9.243,.2671;-1.258,10.6791,.1933;-.055,11.4246,.2548;2.465,8.5399,.0422;1.1662,9.233,-.073;1.1881,10.6905,.136;2.4491,11.3749,.049;4.888,8.5207,.0262;3.6713,9.285,.2979;3.6683,10.6554,.0378;4.9063,11.3816,.0339;7.4213,8.4882,.2857;6.2033,9.2784,-.0699;6.1151,10.7248,.2912;7.3756,11.4176,.2276;9.9053,8.4859,-.0191;8.6415,9.2453,.1154;8.6219,10.6425,.1907;9.8375,11.3596,.081;12.3239,8.5247,.1796;11.1335,9.2553,.2522;11.0845,10.6713,.0355;12.2793,11.3866,-.008;14.7898,8.5185,.2691;13.5861,9.2358,-.0035;13.5652,10.6996,.1259;14.7902,11.4538,.245;17.2054,8.6334,.328;15.984,9.2817,.2644;15.9865,10.7081,.1755;17.2134,11.3837,.0504;19.6567,8.5443,.2299;18.442,9.2733,.1759;18.419,10.6682,-.0087;19.6448,11.3715,-.0125;-.0233,12.8174,.0792;-1.2417,13.5297,.0209;-1.2435,14.9081,.1638;-.0238,15.6053,-.0041;2.4392,12.7767,.1976;1.2087,13.5193,.1708;1.2278,14.9101,.1231;2.431,15.6052,.2483;4.9194,12.8075,.0057;3.6935,13.5051,.2382;3.6771,14.923,.3573;4.9073,15.5991,.2977;7.3665,12.8359,.0568;6.137,13.5317,-.0054;6.1357,14.9144,.1858;7.3657,15.5946,.3011;9.8263,12.7753,.2258;8.5881,13.5243,.2233;8.5835,14.9235,.3291;9.8134,15.604,.252;12.3034,12.8063,.0102;11.0512,13.4999,.2303;11.0543,14.9259,.3198;12.2874,15.5915,.288;14.7554,12.85,.0447;13.5231,13.5343,-.0083;13.5163,14.9123,.1835;14.7444,15.6087,.2848;17.2085,12.7843,.201;15.9892,13.5313,.171;15.971,14.9297,.3113;17.1897,15.6171,.2734;19.6572,12.7902,.0208;18.4389,13.497,.2559;18.4238,14.9207,.323;19.6505,15.5974,.2666;-.0014,17.008,.1606;-1.249,17.7032,.2925;-1.2246,19.137,.0617;.0185,19.8182,-.0219;2.4436,16.9882,.0422;1.236,17.6898,-.0011;1.2376,19.0923,-.0351;2.4809,19.7972,.0297;4.8693,17.0018,.2738;3.6585,17.6904,.0413;3.7013,19.0987,-.0495;4.9167,19.8251,-.0419;7.3808,16.9974,.194;6.1248,17.6876,.2441;6.1492,19.1145,.0263;7.3789,19.8146,-.0466;9.8224,16.987,.0229;8.6113,17.6792,-.0058;8.6073,19.0842,-.0487;9.8396,19.7887,.0379;12.2733,16.9966,.1822;11.0365,17.6728,-.0115;11.0657,19.0835,-.0565;12.2988,19.8125,-.0461;14.7781,17.0181,.2611;13.5323,17.7024,.2429;13.5409,19.1185,.0241;14.7587,19.8538,-.0567;17.1863,17.0028,.0327;15.9911,17.7125,.0431;15.9921,19.1259,-.0401;17.2108,19.8411,.0062;19.6205,17.0057,.2171;18.4074,17.7021,.004;18.4363,19.1398,-.0187;19.6683,19.8681,-.0234;-.3465,16.274,-1.7411;6.4165,16.9126,-1.92;13.0661,16.8347,-1.9288;2.1454,14.3773,-1.7411;10.1435,14.321,-1.88;17.0408,14.1328,-1.8421;.7824,9.8426,-1.2575;6.9642,9.4345,-1.3275;13.8798,9.8485,-1.2371;3.6922,8.1794,-1.4015;10.667,8.2707,-1.3683;17.9086,7.0723,-1.2335;-1.7634,2.6154,-1.1433;5.6512,2.6241,-1.2306;13.7021,2.9972,-1.4514;1.9253,1.3209,-1.4411;9.3844,1.2485,-1.5173;16.6785,.5527,-1.201;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="30">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.576418373380e-2" y3="-5.153415399668e-2" z3="2.586688905467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.119992471037e0" y3="6.591684709212e-1" z3="5.844979021829e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113124635402e0" y3="2.082058879891e0" z3="-3.081106896821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.447109173797e-2" y3="2.805671836631e0" z3="2.722042796096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.555544685652e0" y3="-7.519353027780e-2" z3="3.030198647033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.316056367723e0" y3="6.675436722883e-1" z3="1.736291481583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341284828510e0" y3="2.094126457370e0" z3="2.636873166596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.556022150099e0" y3="2.837779763570e0" z3="2.649718041325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.961845783503e0" y3="-1.184238877342e-2" z3="-3.761626046473e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.764080296647e0" y3="6.951619603646e-1" z3="2.225746131450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.750178412133e0" y3="2.102403480344e0" z3="2.369267718093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947753184903e0" y3="2.870979772376e0" z3="3.437501583918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408151591347e0" y3="-3.136756456979e-2" z3="6.566925444293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194787807859e0" y3="6.679370196977e-1" z3="8.213361958679e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207546674910e0" y3="2.127916374516e0" z3="2.641476255518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429674870286e0" y3="2.818868185567e0" z3="3.375127937603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893508483637e0" y3="-8.147489620633e-2" z3="3.080984701598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663591491166e0" y3="6.750338977855e-1" z3="1.297685536379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669213959047e0" y3="2.103557626361e0" z3="3.048002467176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877336697941e0" y3="2.818875764054e0" z3="1.955699118549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229727078848e1" y3="-2.669698614302e-2" z3="1.823148044736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108651467879e1" y3="6.530418957609e-1" z3="2.454379811516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107840599285e1" y3="2.078344908140e0" z3="2.666446734840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225901301819e1" y3="2.825391421779e0" z3="3.188172659064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472394261199e1" y3="5.703822361272e-3" z3="-2.700451299431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350930633068e1" y3="6.974967411809e-1" z3="3.040310331746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349572919795e1" y3="2.134172120686e0" z3="1.509989687844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471489884218e1" y3="2.876677874893e0" z3="2.475161740931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727018002616e1" y3="5.267950922250e-2" z3="9.907712644603e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595707597697e1" y3="7.782486709244e-1" z3="2.838093071021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597184342239e1" y3="2.184476370608e0" z3="3.343325175076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716272014042e1" y3="2.883885456640e0" z3="1.993141759481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971958526576e1" y3="1.834258348851e-2" z3="8.805494869272e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852711446367e1" y3="7.496308724954e-1" z3="2.188935799464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840924828129e1" y3="2.132465284649e0" z3="2.534133874223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960848421329e1" y3="2.898175872598e0" z3="4.315984850834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.995556118147e-2" y3="4.217114494397e0" z3="1.094784293908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232452647271e0" y3="4.975225092563e0" z3="1.025134426222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223268262355e0" y3="6.415875499887e0" z3="4.964228054604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.636772648492e-3" y3="7.132652858536e0" z3="3.176443009340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468699095757e0" y3="4.245455341944e0" z3="2.978303628216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245812276984e0" y3="4.958586120876e0" z3="-1.971189966234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.247370527568e0" y3="6.390791897587e0" z3="2.722298735539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.425240925395e0" y3="7.101227183175e0" z3="2.839984309502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905145179649e0" y3="4.286456197418e0" z3="2.147286894151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686653008276e0" y3="4.971890719593e0" z3="7.568474121043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682574577961e0" y3="6.376499833375e0" z3="2.624370440422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936671221555e0" y3="7.105193471544e0" z3="2.988626091699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399358300596e0" y3="4.228160210372e0" z3="1.465066280523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121939857368e0" y3="4.984736965820e0" z3="1.341466280000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137714326514e0" y3="6.423687086087e0" z3="7.280635960593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382849752419e0" y3="7.110654271639e0" z3="4.421898407416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835529258742e0" y3="4.221871898002e0" z3="1.708382509901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618246927575e0" y3="4.937804254007e0" z3="-2.359275620430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598909334730e0" y3="6.377061889857e0" z3="2.597984268656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813113842729e0" y3="7.043647990467e0" z3="3.127974369836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224941400527e1" y3="4.228235335894e0" z3="2.072316452262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105012737554e1" y3="4.922100055420e0" z3="5.659868834102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106189834052e1" y3="6.339046515267e0" z3="2.365902661461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230012641216e1" y3="7.120741292880e0" z3="2.260570369475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472932422731e1" y3="4.317777227688e0" z3="2.141099427967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347076972109e1" y3="5.008269971015e0" z3="2.039499200078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349984172344e1" y3="6.413161886304e0" z3="7.200706107525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475818749804e1" y3="7.110732146083e0" z3="4.057332256855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720182302448e1" y3="4.296193815374e0" z3="-7.911933259158e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597349978579e1" y3="4.994081032551e0" z3="-9.529123212710e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596162537346e1" y3="6.383454011307e0" z3="-1.140541237413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716171394861e1" y3="7.194890413882e0" z3="5.286413259702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961290649722e1" y3="4.349717030298e0" z3="2.166587270905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839868001409e1" y3="5.033098528691e0" z3="6.851536633543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846398707840e1" y3="6.453371322522e0" z3="-2.674822792345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971018428073e1" y3="7.140261809467e0" z3="2.655890575030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.606271591631e-2" y3="8.495998177728e0" z3="2.891551088246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238617192123e0" y3="9.243006104370e0" z3="2.671319908073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258012530572e0" y3="1.067905274216e1" z3="1.932715225347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.499362665142e-2" y3="1.142462647837e1" z3="2.548229459807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464993186049e0" y3="8.539948057235e0" z3="4.220068963115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166242970162e0" y3="9.232985953514e0" z3="-7.295887441429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.188092830747e0" y3="1.069052995403e1" z3="1.360100125501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449074417110e0" y3="1.137490588066e1" z3="4.901241090007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888009536552e0" y3="8.520660036208e0" z3="2.616161476101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.671284572821e0" y3="9.284970199719e0" z3="2.978922233069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.668349513154e0" y3="1.065543232013e1" z3="3.781950918159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906288380765e0" y3="1.138161586322e1" z3="3.386606100239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421326286588e0" y3="8.488156392750e0" z3="2.856775939027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203276311404e0" y3="9.278400393643e0" z3="-6.992187304304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115079979170e0" y3="1.072482821019e1" z3="2.911567514165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375564159230e0" y3="1.141760077896e1" z3="2.276262923778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.905343273242e0" y3="8.485877552684e0" z3="-1.914339517847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641492106392e0" y3="9.245348167233e0" z3="1.153998608055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621885395536e0" y3="1.064246007844e1" z3="1.907233758579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837475506572e0" y3="1.135955264193e1" z3="8.095532609985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232386280248e1" y3="8.524707188556e0" z3="1.795737530932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113346515191e1" y3="9.255268370748e0" z3="2.522285327691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108452225607e1" y3="1.067133304685e1" z3="3.545369135545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227931367937e1" y3="1.138661607057e1" z3="-7.988270125614e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478979617781e1" y3="8.518451684443e0" z3="2.691018456492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358607181849e1" y3="9.235809246318e0" z3="-3.493295207324e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356516397968e1" y3="1.069963980280e1" z3="1.258602085283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479015229398e1" y3="1.145380113655e1" z3="2.450112876541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720535942281e1" y3="8.633354471188e0" z3="3.279905664211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598397160695e1" y3="9.281727855684e0" z3="2.643947551860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598647112383e1" y3="1.070811387692e1" z3="1.755205740459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721337869621e1" y3="1.138366975429e1" z3="5.043629674996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965667288217e1" y3="8.544325276146e0" z3="2.298696545980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844200592600e1" y3="9.273291713486e0" z3="1.759339187631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841900030342e1" y3="1.066821731006e1" z3="-8.681983863160e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964483191336e1" y3="1.137148253571e1" z3="-1.252195369067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.325969814757e-2" y3="1.281744200688e1" z3="7.919479475224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241686433677e0" y3="1.352967612808e1" z3="2.089665021741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243477481556e0" y3="1.490811707212e1" z3="1.637692915610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.380496081375e-2" y3="1.560529394699e1" z3="-4.145253355564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.439243303472e0" y3="1.277674525382e1" z3="1.975762291663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208686045503e0" y3="1.351929541122e1" z3="1.707897594170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227810635117e0" y3="1.491009247516e1" z3="1.231457463344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.431013302576e0" y3="1.560521771045e1" z3="2.483427085291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919426826663e0" y3="1.280752095920e1" z3="5.686346088967e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693515324686e0" y3="1.350514630165e1" z3="2.381651054094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677066221000e0" y3="1.492295410058e1" z3="3.572649565657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907327235282e0" y3="1.559909724962e1" z3="2.976744602628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366530653429e0" y3="1.283589227190e1" z3="5.677754287259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136982308524e0" y3="1.353169098930e1" z3="-5.365870006508e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135678613028e0" y3="1.491439341192e1" z3="1.857714280008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365688289782e0" y3="1.559455251485e1" z3="3.011228007333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826348783227e0" y3="1.277530529248e1" z3="2.257512785083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588135218064e0" y3="1.352430643690e1" z3="2.232735783660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583497729653e0" y3="1.492345562415e1" z3="3.291488771756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813426057627e0" y3="1.560397063109e1" z3="2.520378943675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230338286388e1" y3="1.280632982486e1" z3="1.017650153298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105120054044e1" y3="1.349993562755e1" z3="2.303442672144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105431926851e1" y3="1.492588674328e1" z3="3.198025845964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228741968445e1" y3="1.559150297121e1" z3="2.879622866685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475542037206e1" y3="1.284996010334e1" z3="4.471799482066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352305726685e1" y3="1.353425325341e1" z3="-8.255251787561e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351628346108e1" y3="1.491231497954e1" z3="1.834633749026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474436085550e1" y3="1.560866508332e1" z3="2.848221634839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720849482563e1" y3="1.278434851173e1" z3="2.009524363499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598917974357e1" y3="1.353133853408e1" z3="1.710164056390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597100398534e1" y3="1.492969010031e1" z3="3.113038039586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718972391967e1" y3="1.561714113945e1" z3="2.733547147116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965715782515e1" y3="1.279018172074e1" z3="2.082696924848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843889278355e1" y3="1.349703684555e1" z3="2.558894104200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842381354797e1" y3="1.492072302321e1" z3="3.229624665130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965053752347e1" y3="1.559735296142e1" z3="2.665793288326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.352512512213e-3" y3="1.700796231283e1" z3="1.605775999357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249031548186e0" y3="1.770323168286e1" z3="2.924988786961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224595181868e0" y3="1.913702554754e1" z3="6.168028430303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850594567691e-2" y3="1.981819592214e1" z3="-2.189148754661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443628435447e0" y3="1.698819467714e1" z3="4.216726551283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236023217604e0" y3="1.768980717535e1" z3="-1.069089770644e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237617753937e0" y3="1.909230423865e1" z3="-3.507335238600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480934820090e0" y3="1.979723144516e1" z3="2.970297132432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.869337643105e0" y3="1.700179091439e1" z3="2.737894475707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658461534075e0" y3="1.769038644051e1" z3="4.133131441659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701296416282e0" y3="1.909870542588e1" z3="-4.951642811130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916731073036e0" y3="1.982506216012e1" z3="-4.186807787034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380768526875e0" y3="1.699742976964e1" z3="1.940135778259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124795999517e0" y3="1.768764022970e1" z3="2.440722358108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149154787361e0" y3="1.911449061439e1" z3="2.631278579266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378916848447e0" y3="1.981463819570e1" z3="-4.660588694151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822438350353e0" y3="1.698704754534e1" z3="2.285412146637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611327717974e0" y3="1.767924409537e1" z3="-5.785573259867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607333145155e0" y3="1.908423510745e1" z3="-4.873391064930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839645974719e0" y3="1.978867928131e1" z3="3.785955463669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227334989715e1" y3="1.699655664892e1" z3="1.822067537698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103645277178e1" y3="1.767275698955e1" z3="-1.145168064374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106571439967e1" y3="1.908354342392e1" z3="-5.646201400890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880281891e1" y3="1.981245805671e1" z3="-4.613496881998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477814158085e1" y3="1.701811928778e1" z3="2.610972554324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353229320648e1" y3="1.770243441307e1" z3="2.428935420556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354091830390e1" y3="1.911847981526e1" z3="2.405840875516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475870290935e1" y3="1.985376923357e1" z3="-5.666770655105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718628950549e1" y3="1.700283812689e1" z3="3.274836200426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599112557118e1" y3="1.771250482968e1" z3="4.305964957800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599207245760e1" y3="1.912588508843e1" z3="-4.013805343544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721083973528e1" y3="1.984111697702e1" z3="6.171709564192e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962049212435e1" y3="1.700572935264e1" z3="2.171158325671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840739198525e1" y3="1.770205685673e1" z3="4.017578732613e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843627250189e1" y3="1.913975702643e1" z3="-1.871152272176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966827736577e1" y3="1.986806859523e1" z3="-2.340387126717e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.465067952258e-1" y3="1.627404040777e1" z3="-1.741078672778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.416534496270e0" y3="1.691262416320e1" z3="-1.920040578292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306611356062e1" y3="1.683469740018e1" z3="-1.928833956404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.145386625710e0" y3="1.437727480499e1" z3="-1.741119754817e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.014352176509e1" y3="1.432096678069e1" z3="-1.879984466380e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.704078031262e1" y3="1.413275780467e1" z3="-1.842112981525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="7.823519458166e-1" y3="9.842559491555e0" z3="-1.257456993757e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.964204856766e0" y3="9.434474995109e0" z3="-1.327534015331e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.387982668100e1" y3="9.848540414940e0" z3="-1.237107692424e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692163042352e0" y3="8.179446197823e0" z3="-1.401537801202e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.066699392775e1" y3="8.270703219309e0" z3="-1.368334459312e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.790864786865e1" y3="7.072277148675e0" z3="-1.233545115389e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.763392378771e0" y3="2.615354680807e0" z3="-1.143342517477e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.651247463903e0" y3="2.624053358726e0" z3="-1.230555130324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.370206910355e1" y3="2.997224945835e0" z3="-1.451355289895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.925315045991e0" y3="1.320903467764e0" z3="-1.441068888379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.384383630916e0" y3="1.248498404277e0" z3="-1.517332865276e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.667851209388e1" y3="5.527119960614e-1" z3="-1.201013288234e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0858,-.0515,.0259;-1.12,.6592,.0058;-1.1131,2.0821,-.0308;.0945,2.8057,.2722;2.5555,-.0752,.303;1.3161,.6675,.1736;1.3413,2.0941,.2637;2.556,2.8378,.265;4.9618,-.0118,-.0038;3.7641,.6952,.2226;3.7502,2.1024,.2369;4.9478,2.871,.0344;7.4082,-.0314,.0066;6.1948,.6679,.0082;6.2075,2.1279,.0264;7.4297,2.8189,.3375;9.8935,-.0815,.3081;8.6636,.675,.1298;8.6692,2.1036,.3048;9.8773,2.8189,.1956;12.2973,-.0267,.0182;11.0865,.653,.2454;11.0784,2.0783,.2666;12.259,2.8254,.3188;14.7239,.0057,-.0027;13.5093,.6975,.0304;13.4957,2.1342,.151;14.7149,2.8767,.2475;17.2702,.0527,.0099;15.9571,.7782,.0284;15.9718,2.1845,.3343;17.1627,2.8839,.1993;19.7196,.0183,.0088;18.5271,.7496,.2189;18.4092,2.1325,.2534;19.6085,2.8982,.0432;.02,4.2171,.1095;-1.2325,4.9752,.1025;-1.2233,6.4159,.0496;.0026,7.1327,.0318;2.4687,4.2455,.0298;1.2458,4.9586,-.0197;1.2474,6.3908,.0272;2.4252,7.1012,.284;4.9051,4.2865,.2147;3.6867,4.9719,.0757;3.6826,6.3765,.2624;4.9367,7.1052,.2989;7.3994,4.2282,.1465;6.1219,4.9847,.1341;6.1377,6.4237,.0728;7.3828,7.1107,.0442;9.8355,4.2219,.0171;8.6182,4.9378,-.0236;8.5989,6.3771,.026;9.8131,7.0436,.3128;12.2494,4.2282,.2072;11.0501,4.9221,.0566;11.0619,6.339,.2366;12.3001,7.1207,.2261;14.7293,4.3178,.2141;13.4708,5.0083,.2039;13.4998,6.4132,.072;14.7582,7.1107,.0406;17.2018,4.2962,-.0079;15.9735,4.9941,-.0095;15.9616,6.3835,-.0114;17.1617,7.1949,.0529;19.6129,4.3497,.2167;18.3987,5.0331,.0685;18.464,6.4534,-.0267;19.7102,7.1403,.2656;-.0261,8.496,.2892;-1.2386,9.243,.2671;-1.258,10.6791,.1933;-.055,11.4246,.2548;2.465,8.5399,.0422;1.1662,9.233,-.073;1.1881,10.6905,.136;2.4491,11.3749,.049;4.888,8.5207,.0262;3.6713,9.285,.2979;3.6683,10.6554,.0378;4.9063,11.3816,.0339;7.4213,8.4882,.2857;6.2033,9.2784,-.0699;6.1151,10.7248,.2912;7.3756,11.4176,.2276;9.9053,8.4859,-.0191;8.6415,9.2453,.1154;8.6219,10.6425,.1907;9.8375,11.3596,.081;12.3239,8.5247,.1796;11.1335,9.2553,.2522;11.0845,10.6713,.0355;12.2793,11.3866,-.008;14.7898,8.5185,.2691;13.5861,9.2358,-.0035;13.5652,10.6996,.1259;14.7902,11.4538,.245;17.2054,8.6334,.328;15.984,9.2817,.2644;15.9865,10.7081,.1755;17.2134,11.3837,.0504;19.6567,8.5443,.2299;18.442,9.2733,.1759;18.419,10.6682,-.0087;19.6448,11.3715,-.0125;-.0233,12.8174,.0792;-1.2417,13.5297,.0209;-1.2435,14.9081,.1638;-.0238,15.6053,-.0041;2.4392,12.7767,.1976;1.2087,13.5193,.1708;1.2278,14.9101,.1231;2.431,15.6052,.2483;4.9194,12.8075,.0057;3.6935,13.5051,.2382;3.6771,14.923,.3573;4.9073,15.5991,.2977;7.3665,12.8359,.0568;6.137,13.5317,-.0054;6.1357,14.9144,.1858;7.3657,15.5946,.3011;9.8263,12.7753,.2258;8.5881,13.5243,.2233;8.5835,14.9235,.3291;9.8134,15.604,.252;12.3034,12.8063,.0102;11.0512,13.4999,.2303;11.0543,14.9259,.3198;12.2874,15.5915,.288;14.7554,12.85,.0447;13.5231,13.5343,-.0083;13.5163,14.9123,.1835;14.7444,15.6087,.2848;17.2085,12.7843,.201;15.9892,13.5313,.171;15.971,14.9297,.3113;17.1897,15.6171,.2734;19.6572,12.7902,.0208;18.4389,13.497,.2559;18.4238,14.9207,.323;19.6505,15.5974,.2666;-.0014,17.008,.1606;-1.249,17.7032,.2925;-1.2246,19.137,.0617;.0185,19.8182,-.0219;2.4436,16.9882,.0422;1.236,17.6898,-.0011;1.2376,19.0923,-.0351;2.4809,19.7972,.0297;4.8693,17.0018,.2738;3.6585,17.6904,.0413;3.7013,19.0987,-.0495;4.9167,19.8251,-.0419;7.3808,16.9974,.194;6.1248,17.6876,.2441;6.1492,19.1145,.0263;7.3789,19.8146,-.0466;9.8224,16.987,.0229;8.6113,17.6792,-.0058;8.6073,19.0842,-.0487;9.8396,19.7887,.0379;12.2733,16.9966,.1822;11.0365,17.6728,-.0115;11.0657,19.0835,-.0565;12.2988,19.8125,-.0461;14.7781,17.0181,.2611;13.5323,17.7024,.2429;13.5409,19.1185,.0241;14.7587,19.8538,-.0567;17.1863,17.0028,.0327;15.9911,17.7125,.0431;15.9921,19.1259,-.0401;17.2108,19.8411,.0062;19.6205,17.0057,.2171;18.4074,17.7021,.004;18.4363,19.1398,-.0187;19.6683,19.8681,-.0234;-.3465,16.274,-1.7411;6.4165,16.9126,-1.92;13.0661,16.8347,-1.9288;2.1454,14.3773,-1.7411;10.1435,14.321,-1.88;17.0408,14.1328,-1.8421;.7824,9.8426,-1.2575;6.9642,9.4345,-1.3275;13.8798,9.8485,-1.2371;3.6922,8.1794,-1.4015;10.667,8.2707,-1.3683;17.9086,7.0723,-1.2335;-1.7634,2.6154,-1.1433;5.6512,2.6241,-1.2306;13.7021,2.9972,-1.4514;1.9253,1.3209,-1.4411;9.3844,1.2485,-1.5173;16.6785,.5527,-1.201;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7919697</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.6354610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2785958</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39584.7911798</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35443.2258041</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6581051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2547816</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.0875904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6787410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2496081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2641424</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3082217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5329627</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9293448</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4839521</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1352087</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.6763804</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3958965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7738024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.8831472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4099898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8134035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.4172326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4217644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4071337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.9064266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5395049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.6612438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.4911320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2851402</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5266604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.2538227</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4213973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9286000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.2543806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3459083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.7691929</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.9226682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3426454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.6093578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.1314458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4242570</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0268940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.8405440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3445386</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.2736872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.8131240</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3623759</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.4266114</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.2045099</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3275459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8279356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.6832270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4472160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.7206792</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.9184398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3322377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5055426</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.3493576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3939627</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3842736</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5164693</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3827312</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2092015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.0722142</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130421</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5085061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5447301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4022137</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.8106834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.1979614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2690643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3730870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.3995014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4633060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.2205174</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6978599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3286222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.1544841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.8749922</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4547352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.0603853</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0490418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4159013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7873001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7103547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2896880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.2018394</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.3792584</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4289176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.0995732</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.7566887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2806673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7921112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.9847471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4331519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9477961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3881835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3641173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4664691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3202926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3935058</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5689262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5983964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4215510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4761411</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.2800665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3015057</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7110783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.0834406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3782029</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.0620531</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3588071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2714741</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3574147</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5734171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4284412</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0483833</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.9040847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3392945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0417838</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.9556540</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3949853</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1162582</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.1913564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3629731</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.0242619</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.4718226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2488843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.2302157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.4223341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3855945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.4414842</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.6627397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2461035</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6165870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.7803207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4332192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7939203</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.0750405</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3563220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5941313</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.1031489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3315989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.4366870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.2198508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4069549</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8163684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.4253149</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3030016</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.3664666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.1921719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3842595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.0766487</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3994559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2381578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0833932</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3482125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4142106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3017397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.4029924</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3036407</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8043968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5451480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3627095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5091765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.6378709</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3862997</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6548430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9530182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3021142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7898139</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.6939256</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3746471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.7486126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.7522181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2322286</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4929164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.7525287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4220606</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1596125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.8608577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2802085</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0571990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.8484281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3125662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.6814127</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9961534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3979431</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0232539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9914068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3305263</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9213612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9609282</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3711433</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.9247009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.0091426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2399404</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1200648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.0192699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4053587</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6430283</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.0919566</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2634923</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9419206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.0691201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2422496</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8355353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.1385014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4070798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8551978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.1945985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3365311</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7774412</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.1512190</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3911995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0289339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.2138876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2306165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2621060</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.2374896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3967948</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5134698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.2694874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2811743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6696951</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.2387396</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2397297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8945935</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3261608</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3972635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2717816</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3705668</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3322874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8803056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3310294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4022090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2196670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3728788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2546041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0749555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4120981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3787411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4530650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4075226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2872365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1889295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3841502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2502539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9178588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4695383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3858659</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4251643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5063384</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3339097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7796891</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4696453</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4013522</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2761793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5083956</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2654377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1760788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5412600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3769771</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4110409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5309475</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2901675</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3197783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5125954</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2764400</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9112251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5872492</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3734181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1968147</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6302814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3283919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8815928</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5843046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4014123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2431159</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6195586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2792803</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0899901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6535227</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3696791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5133593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6408455</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2978944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5985452</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6205136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2953644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9133005</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6895020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3610385</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0747053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7360277</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3223530</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8425063</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6831027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3984888</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4222762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7164217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2877718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0936990</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7500518</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3666899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1977060</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7388192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2977291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5359849</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7203322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3145937</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9226644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7826685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3536204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8615358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8310295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3153496</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7895530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7713140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3946014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3795212</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8033402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2970045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0416068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8352223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3634020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0868020</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8249371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2996574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7568368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8025960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3278073</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9276769</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8636936</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3476653</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7953183</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9105019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3107316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7517738</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8463909</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3918199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4484799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8777097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3020681</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0621452</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9082659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3624514</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8314078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8989020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2972706</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6653383</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8784447</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3377832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9395585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9344095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3450463</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6569815</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9800552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3061392</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7299236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9123114</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3891186</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4089393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9427389</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3063515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0268403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9722019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3604485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7343359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9632947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2956687</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7431268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9404670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3450546</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9534764</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9920951</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3433070</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6443008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0370609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3036000</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7243714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9670598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3878732</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4445069</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9973763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3080831</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0571736</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0261354</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3609243</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5447199</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0173890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2913257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6462782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9958837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3482743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9701286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0386481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3443822</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5800579</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0861802</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3004434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7451888</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0129701</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3871887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4186879</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0437494</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3081547</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0561194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0724252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3609912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5284248</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0626785</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2882343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6351454</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0403154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3492273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0001867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0756468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3456141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5723191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1260261</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2976713</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7887074</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0485244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3881494</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4316686</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0797524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3061233</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1032546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1094923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3630754</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4108714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0986721</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2834618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5525379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0769446</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3483727</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0488353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1044840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3478784</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4754883</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1596310</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2930491</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8644295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0754531</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3906008</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4325739</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1055229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3032843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1368750</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1382915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3649590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3959388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1254808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2791695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5121587</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1026759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3472445</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1538658</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1250930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475813</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4055518</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1845125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2872861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0034875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0906832</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3960284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5281694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1162366</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3009997</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2570827</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1532961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3707538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1727554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1409309</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2714995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4916997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1164851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3465682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3830909</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1333266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3437039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3995377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1939965</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2816526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1169062</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0914338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4018327</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6381159</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1106055</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3046523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5261099</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1480967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3854045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1380567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1372001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2629343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8935050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1054480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3491680</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7351684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1217421</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3309467</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8185155</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1690511</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2817984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0659795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0749026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4036490</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6045555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0945192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3084480</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8696000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1249010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4093931</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0951557</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1146505</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2590291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1650291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0794574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3507495</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7017119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0977626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3276921</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7964860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1504374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2807231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1971661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0566213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4040990</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3507408</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0765589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3124145</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9244340</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1044529</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4122379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0023125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0986155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2547440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7328965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0830624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3470194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6723741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0828138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3346767</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8561837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1396873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2845502</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2859474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0410526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4024288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3976952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0632986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3245462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8237103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0925687</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4042157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1167516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0876730</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2459880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8655006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0787272</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3472868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6468279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0719060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3417834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1229457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1296283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2870959</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3061275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0329799</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4013679</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4678389</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0548006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3301621</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7699043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0826858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3984350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1742162</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0775021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2350643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4397527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0871494</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3458697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7234893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0653654</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3454242</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4162187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1164614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2930384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4187888</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0179725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4016518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4134556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0463443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3407020</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.965041</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.229776820488e0 2.779741224640e-1 5.488026867149e-2 -1.022204195829e0 -1.123340115822e0 5.775068502818e-1 -2.346235260498e-1 1.533186279286e0 5.374867879470e-1 4.573384667652e-1 1.035280371334e0 -4.090557899862e-1 -2.747198318240e-1 6.467679127125e-2 -7.842129564537e-1 1.940690403923e0 -3.734319258058e-1 -2.218570191212e0 -1.375243207259e0 1.164075300090e0 -7.672823528933e-1 1.920577571418e-2 -1.415503564416e-1 3.151524345164e-2 -6.001554885774e-3 -7.872997747415e-1 3.551961893998e-1 -6.748636198693e-1 -1.135528828715e0 2.625437755420e-1 -8.459066189392e-1 9.553717420506e-1 4.083099644456e-1 -5.092184041227e-1 -8.161386097042e-1 -5.453133716983e-1 -6.387384882134e-1 -2.891322878486e-1 -1.364853078799e-1 3.382027383016e-1 -3.733303391811e-1 4.759519219205e-1 8.423935929554e-1 -5.466261571647e-1 -5.489635785188e-1 1.565437454247e0 4.913984490456e-1 -3.375864006145e-1 -7.166814832381e-1 -3.595372124459e-1 -9.377683071027e-1 
1.061737447434e0 9.880536921742e-2 -1.853984434268e0 -2.242059615749e0 1.237625527366e0 1.041555056941e-1 -4.265091170862e-1 2.405763599839e-1 2.550371243168e-1 5.591208909535e-2 -8.852254470465e-1 3.558576654820e-1 2.935042842811e-2 -3.779948128463e-1 6.197839011884e-2 6.595568920780e-1 1.247032146251e0 5.426263603591e-1 -7.214856113890e-1 -5.283749399704e-1 5.318606484343e-2 -5.153918989320e-1 -3.918332424879e-1 4.044917040758e-1 6.374725084723e-1 -6.151616884940e-1 1.591589816466e-1 4.038821322919e-2 1.102236175511e0 -2.203848165034e0 1.786281115185e0 3.391109044547e-1 -1.569192341668e-1 -5.084308487030e-1 -1.741886662770e0 -6.316625970991e-1 4.748024660486e-1 -4.358731803970e-1 -4.779139420810e-1 -1.831082224956e0 1.221487745154e0 -3.226588613563e-1 1.588909184429e0 -7.594458495181e-1 5.452531104220e-1 7.857764695367e-1 -1.034127304024e-1 4.013055601814e-1 -7.872032194943e-1 4.851583403273e-1 -1.150096448167e-1 -1.194819791067e-1 5.790274168690e-1 -3.279360749272e-1 1.085107213818e0 5.363094670412e-3 
-6.896726428890e-2 -3.125976469226e-1 4.230245099099e-1 1.480225616750e-2 2.316689515295e-1 -3.051007579840e-1 3.158021314733e-2 5.335685723593e-1 -1.988256328225e-1 1.008301766973e0 -2.151390438932e-1 -8.125634650334e-1 9.909483912734e-1 1.042583541017e-1 2.737993489256e-2 6.887585628902e-1 -6.643640312810e-2 -2.133204967349e-1 4.790213398440e-1 -1.727487152570e-1 1.073541478414e-1 4.401733797121e-1 9.839604211835e-1 -7.834279304608e-1 -7.379420294482e-1 9.877842810831e-1 1.596171600103e0 -2.135522731264e-1 8.430202020941e-2 7.448651931591e-1 1.317011956252e0 2.359428789704e-1 7.270419225217e-1 4.389409647790e-1 -9.906879983614e-1 -8.337153029434e-1 -4.682909081836e-1 -7.883562745841e-1 6.860355889628e-1 -4.307878977996e-3 1.175986855023e0 -5.986165114624e-1 1.601525850661e-1 2.411793736256e-2 -8.966954293290e-1 8.872545303925e-1 1.897699287298e-1 -6.159740171317e-1 6.644537999250e-1 -2.636082980097e-1 -3.403852225884e-1 3.699235369336e-1 -8.296596046706e-1 2.998089940785e-1 5.849668852286e-1 
6.239442349151e-1 -5.122021016269e-1 7.630635422968e-1 1.340150229325e0 -7.469977186184e-1 -8.213185528082e-1 9.649834742005e-1 9.679058044260e-1 2.886188529857e-1 5.449959379109e-1 1.359764792354e0 9.680552515864e-1 -8.984832727667e-1 9.932181517649e-1 2.012296046923e-1 -7.731896074306e-1 -2.984401603366e-1 -1.250953994346e-3 -5.596184365972e-1 4.874200967763e-2 -4.048519390137e-1 1.111744907628e0 -4.184287576123e-1 -1.444968942269e-1 3.727762813020e-1 -5.670312199332e-1 7.045554859539e-1 -2.501778900146e-2 2.982798911550e-1 1.114981307614e0 1.102141021931e-1 -1.652447068151e-1 7.837700679752e-1 -1.077290867405e0 -3.637491976844e-1 3.645605202583e-1 -7.042857767395e-1 1.491665219848e0 6.406437823236e-1 9.286748994112e-1 1.677687531865e-1 -1.181902104816e0 1.136067945768e0 -5.398286180727e-1 -6.756928619163e-2 4.681394041959e-1 -1.720537382557e0 2.483807087237e-1 -3.418873522514e-1 1.159372130169e0 -5.599290498805e-1 -3.844943695512e-1 -1.423853275162e-1 -6.221507580883e-1 -9.160411340523e-1 
-2.115374748251e-1 -6.033883739076e-2 4.814909179588e-1 2.064484435976e-1 1.984348853981e-1 4.309557349397e-1 -1.853844516948e-1 -6.570573726974e-3 -4.658722746273e-3 2.809453938984e-2 -1.820760940416e-1 1.591384444695e0 -1.844076847728e0 -2.445710686802e-1 2.638620700356e-2 -6.302275682163e-2 3.918491819531e-1 -3.283309881005e-1 2.510756532317e-2 -1.548631755631e0 -1.998520364051e-1 8.598181874737e-1 5.753822314713e-1 -1.051362425283e0 -3.899458205623e-1 -8.426271753651e-1 3.191325001256e-1 9.706930164794e-2 -1.063729988376e0 1.446402070038e-1 7.508942146473e-1 9.908685068881e-1 3.793164556644e-1 2.313285892190e-1 7.566409172902e-1 5.347538608756e-2 8.413643960604e-1 -1.619420102756e0 4.793667590910e-1 7.749994823362e-1 -1.248816682077e0 1.159396248420e0 1.372762907396e-1 -7.299217518113e-1 -6.398175228259e-1 -5.796915157058e-1 -4.848565053002e-2 5.382427570405e-1 -9.420069865140e-1 -1.047577362291e0 -1.738616466828e-1 -1.266321546176e-2 5.711123532405e-1 -4.717896893306e-1 9.068082423518e-1 
-2.720319457128e-2 8.523246342170e-2 6.161725211678e-1 5.834042776375e-1 3.601527732557e-1 -1.118460272082e0 8.139599810229e-1 -8.733898763903e-1 2.998519415452e-1 -1.974211987539e0 -1.041595104953e-1 -2.650222825884e-1 7.007929558956e-1 9.180019544996e-1 7.785372525648e-1 5.469048892372e-1 1.385099491767e0 -1.347064113532e0 -4.140308538717e-2 -5.253898422590e-1 -4.299726657470e-1 6.277753052576e-1 -8.594384721492e-2 3.289301466210e-1 -2.081217877597e0 9.759672120420e-2 -4.793952269989e-2 -4.888112044300e-1 -9.297948737806e-2 -1.266770926920e0 -3.361328471439e-1 -3.828021958196e-1 3.274329138228e-1 5.878133340537e-1 -4.728716612241e-1 2.321342770136e-1 5.497700262628e-1 -5.974442242251e-1 1.794220925977e-1 3.759679726845e-1 7.105073351302e-1 -1.837261341809e-1 3.489450653342e-1 -8.321951793789e-1 6.727340418134e-2 1.897377178492e-1 8.141650132734e-1 1.114712917781e-1 5.635580938263e-1 1.430582794958e-1 2.288607342754e-1 4.201976431179e-1 2.224052757851e-1 -6.635910637175e-1 5.857076073704e-1 
-4.675458522812e-1 -1.027898803555e0 5.589116871428e-1 -8.079304809683e-1 -2.031007881230e-1 -2.332276973027e-1 -2.900686697215e-2 2.797158304545e-1 -2.187166575146e0 7.894904111730e-1 1.145603453064e-1 -2.106047642813e-1 6.244544339593e-1 -1.818605656806e0 -5.538120963865e-1 -3.430208892435e-2 -3.940527081169e-1 -1.401169818877e0 1.565573238528e0 3.595235134478e-1 -1.653922864272e-1 -1.034898913681e0 3.741186409466e-1 5.916406354517e-1 -3.187981119741e-1 -5.607659961937e-1 -6.152024722252e-1 1.150377061017e-1 -1.207567420774e0 -4.388022160175e-1 -7.006279702419e-1 8.439272652704e-2 2.214015208878e-1 4.984708711853e-1 -1.332301041090e0 9.101950844993e-1 -1.786010669885e-1 -7.670992654647e-1 6.300889471265e-1 -1.041885242569e-1 -2.101702816100e-2 2.728912003941e-1 -1.896101627614e-1 3.572907475572e-1 -3.048466587572e-1 -1.966100560010e-1 2.258300347048e-1 -4.160687665135e-1 7.627704549015e-1 -1.127500995582e0 -8.496360410946e-2 3.168184475984e-1 -8.813494585359e-1 -3.782835813069e-1 5.594107496750e-1 
3.311362915604e-2 -3.697434247170e-1 -1.284679333127e0 -1.226383832395e-1 5.180353322575e-1 7.047871018572e-1 -5.359102628862e-1 -8.188768688097e-1 3.477358307963e-1 -1.160989275136e0 -3.258996240143e-1 -6.406868863834e-1 2.974465874296e-1 -1.705861126048e-1 6.315644335226e-1 -1.160301614029e0 8.251291560389e-1 -2.922207003917e-1 -3.691116564433e-1 6.864488899652e-1 2.550830124158e-2 5.527005596694e-2 1.220104021321e-1 4.532040262278e-1 3.996783445114e-1 -1.781426459522e-3 8.540154662941e-2 8.835582595775e-1 -6.064231752361e-1 1.734642600754e-1 -8.909661519883e-1 -1.639644191584e-1 -3.454350130494e-1 -1.721282857171e-1 -4.770550812600e-1 5.671598330248e-1 2.255250359923e-1 -3.448361332867e-1 -7.557457250528e-1 8.614143781315e-1 6.476343903603e-1 1.871227295564e-1 -2.775800444233e-1 -8.001144437146e-1 2.339291276646e-1 -1.047096396406e0 -2.274470411474e-1 -5.558013011024e-1 8.940891563821e-2 1.013362174635e-1 -1.117734348695e0 1.203361929989e0 -1.671766896595e0 -2.005593998731e-1 1.436836529285e0 
-1.346972813202e0 -3.724402528706e-1 -7.733887934622e-1 2.252036491525e-1 3.863221768719e-1 -3.154468926680e-1 4.662160585604e-1 1.544017132236e-1 -1.664428207320e-2 4.980975702976e-1 -7.405249182469e-1 1.015181436881e0 1.504229801141e-1 3.063791643855e-1 1.387059669897e-1 3.605181673437e-1 2.284023722057e-1 1.140977329196e0 4.197892939419e-1 1.187333339191e0 5.457141484748e-1 -4.326140453797e-1 1.155221435984e0 1.288609869733e-1 3.509211187188e-1 -1.066564434862e-1 2.129607963659e-1 3.071089165032e-1 8.644295911735e-1 -1.906595666038e-2 1.919244737536e-1 -8.639260567527e-1 1.873165081424e-1 -5.821141074868e-1 5.139217120726e-2 1.152318210183e0 -1.612351557893e0 -3.790163889288e-1 -3.132956287174e-1 1.825288908658e-2 2.227397520216e-1 -1.496770548746e-1 4.033471401148e-1 2.047195370649e-1 -2.716282681254e-1 4.499936031920e-1 -1.000143116075e0 7.505797259801e-1 2.031868844258e-1 -9.708756248093e-2 6.082728736119e-1 2.508180557152e-1 5.006477710976e-1 4.651354939197e-1 1.896879032264e-1 9.932974256251e-1 
1.071166122363e-1 -9.308921006670e-1 1.267992825806e0 7.512148826423e-1 9.970705064622e-2 2.081678724822e-1 4.078320441806e-1 3.009871524617e-1 1.197068539808e-1 8.451249884906e-4 2.911262563611e-1 -9.932445331169e-1 2.772881171606e-2 -2.136161608590e-1 2.199037702186e-2 6.631723832880e-1 -1.623881107054e0 -3.135308274050e-1 1.670455906590e-1 -1.231939897223e-1 -3.788647108673e-1 -2.111626388312e-1 4.933024415814e-1 7.559203934210e-1 -3.066667725856e-2 6.250872699365e-1 -1.134552945317e0 3.825269941072e-1 3.003522680338e-1 2.958185507157e-1 1.141602786271e0 2.057826746151e-1 3.972655911648e-1 -3.138457800414e-1 5.265682068838e-2 1.028139249718e0 9.529532933905e-1 4.171347564220e-2 9.528871235829e-1 9.615655196200e-1 5.440349412119e-1 -4.559156885196e-1 -1.788640462943e-1 1.765799796960e-1 3.567990219940e-1 -7.558993809366e-1 3.842967819222e-1 1.277474287636e0 -5.820953723466e-1 3.554142195495e0 2.111529064003e-1 2.685493871668e-1 1.178949665890e0 -3.754667518527e-1 4.048352070932e-1 1.618238833829e0 
-1.118948076359e0 2.324403719063e-1 1.226906707727e0 6.381046184735e-2 1.698913660187e-1 6.712637806032e-1 -1.936249227081e-1 -1.570441570356e-1 7.020570859672e-1 2.015704003735e0 1.391793636997e0 -1.404272038166e0 -2.089970991830e0 -1.899656526557e0 3.087562313345e-2 -1.731734157705e0 1.117687134267e0 -1.020648564283e0 6.020535297050e-2 2.106255819514e0 4.060737822190e-1 -2.251355594449e0 2.640831790638e0 8.524723093743e-1 -3.550438989305e-1 -1.158433522228e0 -2.408776394591e-1 -8.698911670200e-1 -2.774244202648e-1 -1.964214505853e0 -3.620194861146e-1 -5.785152792589e-1 -7.068735515256e-1 9.217548445776e-1 -2.128574973599e0 1.351348736508e0 -2.667501664452e0 -3.714659505726e-1 1.593666680113e0 -1.612126008059e0 -9.044295665994e-1 8.717775527212e-1 -1.298469793929e-1 -6.629714908296e-2 -1.401773194322e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.917101556858e-2 -2.319353742192e-1 2.824703909989e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.554142195495e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.849263129188e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.554142195495e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012189207473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847061391888e-1 5.117749579938e-1 4.396991029931e-1 7.543470971355e-1 4.470900360336e-1 5.168531063119e-1 1.894073928678e-1 5.006289879426e-1 4.950301306711e-2 3.517129669368e-2 3.462120218189e-3 3.307387321221e-2 4.647208381484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990983834693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875978859458e-1 5.145469430805e-1 4.423284012807e-1 7.473335757131e-1 4.297819289813e-1 5.041124779126e-1 1.785205567168e-1 5.259561397784e-1 4.617342975197e-2 2.721786511984e-2 3.093184663823e-3 3.579753093898e-2 4.852391480912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014611122175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.175673606315e-1 5.672629960943e-1 3.768874051853e-1 6.361405807109e-1 3.965112738493e-1 5.471676215187e-1 2.837351391096e-1 4.928140529473e-1 5.447983428927e-2 6.753909683973e-2 5.801560627756e-2 5.733988355746e-2 5.915027116453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046002966300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080058555291e-1 4.981697102004e-1 4.742479090689e-1 8.209489893982e-1 4.907514135332e-1 4.723637271490e-1 1.699236842178e-1 4.577488774672e-1 4.743104848550e-2 3.009162323860e-2 5.608918289930e-3 2.527464047700e-2 4.543656924526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994220473672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800711890151e-1 5.358918651823e-1 4.696827516988e-1 7.405436967799e-1 4.692272264159e-1 4.882793853681e-1 1.690468945837e-1 4.711683417538e-1 4.804216829875e-2 3.716201072687e-2 9.834590958965e-3 2.953136829859e-2 4.573898459146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896676338815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.773496092861e-1 6.158371556270e-1 3.856790835269e-1 5.776125920029e-1 3.982955758837e-1 5.476379644336e-1 2.273488080747e-1 5.449356992484e-1 5.024298271484e-2 4.528923748751e-2 3.017426152312e-2 4.727594746179e-2 4.899742154483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926554227689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.170658821076e-1 5.908580457578e-1 4.082631259953e-1 6.164645705580e-1 4.176061463981e-1 5.285405182390e-1 2.035972419974e-1 5.376257681829e-1 4.883829358615e-2 3.989048514030e-2 2.424521261230e-2 4.462168907303e-2 4.893724804061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983235475069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689818334467e-1 5.356934455592e-1 4.380559183976e-1 7.130956727354e-1 4.404998280412e-1 5.128878492521e-1 1.911460514733e-1 5.061158595597e-1 4.802085411823e-2 3.801565197328e-2 9.470370461688e-3 3.360197960057e-2 4.765016045022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990486292495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718748636748e-1 5.220065833637e-1 4.476669085625e-1 7.425642867372e-1 4.430315383109e-1 5.017592616748e-1 1.867803678660e-1 5.099805156715e-1 4.706955216509e-2 3.271219115652e-2 4.373265983452e-3 3.320657798609e-2 4.746037934195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983648162507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780346053920e-1 5.232414970570e-1 4.310394729652e-1 7.117640097869e-1 4.433402445574e-1 5.154567100201e-1 1.989277612497e-1 5.080820191409e-1 4.775825741260e-2 3.446274297730e-2 7.310352654057e-3 3.677840159431e-2 4.745208769933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001591188623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955771743219e-1 5.120857801613e-1 4.246739281277e-1 7.313160989509e-1 4.561465009603e-1 5.212659486579e-1 1.902561969174e-1 4.996857276987e-1 4.803236692735e-2 3.459962229877e-2 7.729508453405e-3 3.141197304351e-2 4.881036210344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978793233476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.645305325386e-1 6.043485288984e-1 3.647077878610e-1 5.815627885046e-1 3.698818678797e-1 5.769387395136e-1 2.905994680470e-1 5.399090633945e-1 5.376957485921e-2 5.896093598419e-2 6.061862166540e-2 5.995845484479e-2 5.300686948496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012185079196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922392843925e-1 5.086540015291e-1 4.514641526063e-1 7.710599042881e-1 4.508233198963e-1 5.014914013407e-1 1.773285362420e-1 4.959710089298e-1 4.798594929434e-2 3.300787308812e-2 2.955319036695e-3 3.184718175528e-2 4.735714679677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992766485192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962989057551e-1 5.121760498411e-1 4.458054070522e-1 7.441805663662e-1 4.416863563447e-1 4.950813640051e-1 1.748075797754e-1 5.210211667959e-1 4.578373350033e-2 2.703998023577e-2 3.827336698521e-3 3.671369803080e-2 4.834434079042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978341653745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.771510616399e-1 6.005876089110e-1 3.669279243893e-1 5.888416815682e-1 3.777918126243e-1 5.514360834244e-1 2.821203398161e-1 5.471818734859e-1 4.920569186462e-2 6.286584845268e-2 6.212870766506e-2 5.574145925792e-2 5.636156064536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048220672623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977978069610e-1 5.041648980435e-1 4.833952985965e-1 8.267197720858e-1 4.916156079211e-1 4.665278196769e-1 1.678112780622e-1 4.558931614023e-1 4.685916643623e-2 2.913349985268e-2 6.723890335138e-3 2.563236596302e-2 4.594610728610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006598205495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641057452140e-1 5.450186669937e-1 4.665781901642e-1 7.435457922810e-1 4.754760130715e-1 4.931078214736e-1 1.722771232270e-1 4.742707408286e-1 4.753153145784e-2 3.725055277668e-2 1.092253239840e-2 2.983411765091e-2 4.667937795746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.885145357733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884615485881e-1 6.073257896546e-1 3.993638619191e-1 5.760833719807e-1 3.931030683082e-1 5.407278793142e-1 2.243234012762e-1 5.399084817996e-1 5.009657027346e-2 4.268312153287e-2 2.942813780211e-2 4.568308834675e-2 4.795703693690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968047516841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.536864188602e-1 5.623922902809e-1 4.350873691194e-1 6.778181083217e-1 4.348528884892e-1 5.038276696940e-1 1.852520025684e-1 5.270430093358e-1 4.684575510720e-2 3.565134534624e-2 1.682458272506e-2 3.994669646513e-2 4.881938052817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967976358477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620566737536e-1 5.390650910576e-1 4.099195446023e-1 6.848992807607e-1 4.282569818403e-1 5.370250449838e-1 2.027659811614e-1 5.221488369587e-1 4.802591462029e-2 4.094636599012e-2 1.026626333781e-2 3.461897361487e-2 4.798140579594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984179989125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719010623580e-1 5.224790239433e-1 4.409339976909e-1 7.390783307274e-1 4.439947014651e-1 5.075505351595e-1 1.860930723154e-1 5.091329982028e-1 4.679648534413e-2 3.197486040267e-2 3.962720735301e-3 3.335796428600e-2 4.692423649474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980991572974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705216683157e-1 5.296358386444e-1 4.344422763992e-1 7.000400145160e-1 4.272523542659e-1 5.154561906533e-1 1.983193349339e-1 5.275805701735e-1 4.672395689061e-2 3.606294854900e-2 8.030256346333e-3 3.771743912992e-2 4.920872415645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997664509058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844794695111e-1 5.169393607320e-1 4.154162823529e-1 7.388359494847e-1 4.424287046443e-1 5.216100266051e-1 1.959692448204e-1 5.114317279138e-1 4.718613045302e-2 3.374005625774e-2 5.760909403235e-3 3.598984436850e-2 4.787680251120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997575347495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608769352466e-1 5.393553618769e-1 4.378696588080e-1 7.364533901314e-1 4.387091941349e-1 5.150651126114e-1 1.839591843571e-1 5.085086802862e-1 4.775733533422e-2 3.268973566772e-2 1.005036877808e-2 3.831997871463e-2 4.796041154789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994973930945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995760069785e-1 5.087738582781e-1 4.404887801504e-1 7.502579043496e-1 4.518713181311e-1 5.079471822885e-1 1.753298757659e-1 5.004555273493e-1 4.740772240663e-2 3.276885719875e-2 4.084494564256e-3 3.018157568929e-2 4.583082779440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011591648192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862705023339e-1 5.109990159298e-1 4.433629359864e-1 7.668687973939e-1 4.492597838135e-1 4.948711585938e-1 1.830853497261e-1 5.118652836637e-1 4.574512149495e-2 3.079446282458e-2 3.139254791625e-3 3.580334901633e-2 4.952663262342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.894899782098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.715781656146e-1 6.166503060513e-1 3.842764225950e-1 5.658909175514e-1 4.017215868641e-1 5.467180222100e-1 2.308333744098e-1 5.516838221192e-1 4.728727316799e-2 5.272532676625e-2 3.162699982843e-2 4.191081804549e-2 5.199674687447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938793217376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.414966730787e-1 5.772684642319e-1 4.256216576706e-1 6.266464607067e-1 4.198645209409e-1 5.251392187228e-1 1.926347037537e-1 5.279039648178e-1 4.899023051004e-2 3.581430650996e-2 2.311736390079e-2 4.664325296736e-2 4.765239956450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991943471886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069642455027e-1 5.847043096690e-1 3.820117369572e-1 6.367094133497e-1 3.869407496321e-1 5.317459302775e-1 2.609835285391e-1 5.214622242809e-1 4.923514070015e-2 6.111147466357e-2 5.792266119277e-2 5.383220914275e-2 5.831984797832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992491615597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947304776007e-1 5.895606149942e-1 3.925237023130e-1 6.066319624354e-1 3.747718078644e-1 5.541385648963e-1 2.780897333779e-1 5.155370989447e-1 5.337007659700e-2 5.903680517939e-2 6.190383708825e-2 5.993469746666e-2 5.226223683922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041998413388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830210997860e-1 5.129921596256e-1 4.852393538241e-1 8.128162441280e-1 4.756708410188e-1 4.583498149890e-1 1.754316864457e-1 4.814680933076e-1 4.566865563663e-2 2.562837053513e-2 6.321005019773e-3 3.076727858282e-2 4.862381048909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980083085476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897057448322e-1 5.151882187474e-1 4.387336046910e-1 7.172453716289e-1 4.520567098073e-1 5.065284787395e-1 1.908817904756e-1 4.988760058198e-1 4.704564632512e-2 3.470817848086e-2 5.196564531133e-3 3.782165597327e-2 4.609511542396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999768300057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788915483068e-1 5.166243938480e-1 4.541534917089e-1 7.537881305612e-1 4.514020811961e-1 4.971979610424e-1 1.843389521997e-1 4.978153256382e-1 4.730525630750e-2 3.348482663087e-2 4.342532992501e-3 3.342665215266e-2 4.699714747205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007264864107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799664579042e-1 5.201702274800e-1 4.603515848395e-1 7.416581504477e-1 4.754988653684e-1 4.988991189760e-1 1.887775782357e-1 4.779257045371e-1 4.943888015878e-2 3.420565371183e-2 6.330582815077e-3 2.885397337680e-2 4.518808625635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015048011304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014848349198e-1 5.041560824714e-1 4.426160190242e-1 7.756287529341e-1 4.779359910133e-1 5.080613985148e-1 1.769661598887e-1 4.667873016209e-1 4.983690945417e-2 3.367564729801e-2 4.575436902522e-3 2.758206508863e-2 4.574141217354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003350094206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.376603301436e-1 5.606684907441e-1 3.938700685795e-1 6.457162262379e-1 4.149181931570e-1 5.343879879228e-1 2.656527442706e-1 4.717621694795e-1 5.378058608402e-2 5.644930205359e-2 5.878464020506e-2 5.617196043573e-2 5.352739489264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981939849275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.078435809917e-1 5.068007753151e-1 4.588874240826e-1 7.402329213330e-1 4.599972942653e-1 4.936801274362e-1 1.680430544011e-1 4.812373068230e-1 4.761640601650e-2 3.661384095696e-2 4.214091995261e-3 3.266826175466e-2 4.410476390411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999466325340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.108795546995e-1 5.021626228633e-1 4.606952007831e-1 7.723647371670e-1 4.523480403130e-1 4.846965823011e-1 1.634620138043e-1 4.917504274058e-1 4.629205011503e-2 3.283560020114e-2 2.977119851986e-3 3.201200423744e-2 4.699037159709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992376623563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786440543515e-1 5.189639432373e-1 4.387537489510e-1 7.460134970699e-1 4.612240555744e-1 5.017477149010e-1 1.801631597149e-1 5.015476046184e-1 4.571975756251e-2 3.477124842841e-2 3.270996920605e-3 3.335522691147e-2 4.820161532151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001177344195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827598271332e-1 5.167502931218e-1 4.698688804038e-1 7.484178823277e-1 4.340842374319e-1 4.981065205640e-1 1.843893002419e-1 5.024149583772e-1 4.957202075485e-2 3.252500952705e-2 4.160112346951e-3 3.330685735353e-2 4.482144461118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995298609063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798557652945e-1 5.181288685592e-1 4.561086819890e-1 7.439987420486e-1 4.516871309770e-1 4.939454619352e-1 1.842712535427e-1 5.041071141472e-1 4.570183262082e-2 3.134346867318e-2 4.179112640964e-3 3.489200885954e-2 4.707916777474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991156561147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838097130927e-1 5.142340384066e-1 4.401417763859e-1 7.746173388724e-1 4.567917051049e-1 4.978192166173e-1 1.706598549031e-1 4.934550072895e-1 4.620003471258e-2 3.273274805615e-2 2.321591496120e-3 3.137329003765e-2 4.700024617236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997639708585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892415535607e-1 5.144636470947e-1 4.450469792727e-1 7.401784463086e-1 4.719866045184e-1 5.015842018058e-1 1.812992210659e-1 4.897590101669e-1 4.591620828803e-2 3.510012219971e-2 4.295120197738e-3 3.225056238749e-2 4.651803171857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019590129360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868911542231e-1 5.233305513329e-1 4.754333185061e-1 7.780126977552e-1 4.725877991576e-1 4.580693036660e-1 1.678355792329e-1 4.913076313598e-1 4.496356158315e-2 2.952872363453e-2 8.159262621648e-3 3.541883229789e-2 4.805171398906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015320929249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781445728175e-1 5.237515662824e-1 4.547407179403e-1 7.486724850369e-1 4.617901155021e-1 4.908222185747e-1 1.811290846258e-1 5.127039300696e-1 4.599745737123e-2 2.791318367951e-2 4.936442205427e-3 3.524587338309e-2 4.947328175980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992520877206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689210385348e-1 5.229838773341e-1 4.417373184712e-1 7.422263854746e-1 4.436826811553e-1 5.072870980701e-1 1.899366140623e-1 5.109461501919e-1 4.687860220943e-2 3.228903338692e-2 3.737953009992e-3 3.463316219106e-2 4.726096311461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966167007098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027598126786e-1 5.170039229419e-1 4.448374980489e-1 7.158978995887e-1 4.432260681049e-1 5.046300810794e-1 1.749129457854e-1 4.925155235792e-1 4.751342436440e-2 3.681681724162e-2 7.278451136155e-3 3.290330664010e-2 4.587125590896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027546759426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829393261405e-1 5.219475916999e-1 4.718534620243e-1 7.924760112574e-1 4.683627425296e-1 4.632246183756e-1 1.715438789662e-1 4.915046531888e-1 4.498461247664e-2 2.770163654114e-2 8.212086484726e-3 3.512079782323e-2 4.767534191829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981425249487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112372672478e-1 5.062722845943e-1 4.597175095962e-1 7.318408974038e-1 4.531580837923e-1 4.936640249719e-1 1.721306688635e-1 4.882644922645e-1 4.757090814462e-2 3.595829488330e-2 5.374590576301e-3 3.157664175043e-2 4.465958539805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988391640914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131752625440e-1 5.021860295285e-1 4.459416504666e-1 7.681189715050e-1 4.616316220657e-1 4.926915727844e-1 1.646419346848e-1 4.816271346781e-1 4.640584116363e-2 3.207685112912e-2 3.076345273988e-3 3.107780345721e-2 4.574062163351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988194585394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762125969570e-1 5.213809654438e-1 4.493387970990e-1 7.308774685531e-1 4.551293493883e-1 4.973931888307e-1 1.843965248379e-1 5.074367132204e-1 4.521376486604e-2 3.309868425860e-2 3.709667892855e-3 3.666691709368e-2 4.733994695241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015873480956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877053491186e-1 5.065764284545e-1 4.628517493666e-1 7.566473616112e-1 4.276837498922e-1 4.929022931410e-1 2.062652715872e-1 5.114172171035e-1 4.733181312822e-2 3.097384083988e-2 4.330725634854e-3 3.544636066861e-2 4.574132040925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997497338936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652998245521e-1 5.211850588108e-1 4.430658346858e-1 7.590810919027e-1 4.409130363750e-1 5.050772787763e-1 1.922470910557e-1 5.094577981579e-1 4.641218023522e-2 3.058812997314e-2 3.210376819088e-3 3.380337087304e-2 4.715626671952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988677099560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774113420642e-1 5.184947138959e-1 4.409073564849e-1 7.641730865391e-1 4.534982828746e-1 4.974265955797e-1 1.741810867958e-1 5.013461882289e-1 4.590146473372e-2 3.161979116369e-2 2.730376027664e-3 3.343432104665e-2 4.755249412501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988895308979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867643932364e-1 5.172971658518e-1 4.436857164701e-1 7.243848993325e-1 4.677115892061e-1 5.024525693903e-1 1.844080608538e-1 4.957279133800e-1 4.567006001265e-2 3.424896513957e-2 5.020850635765e-3 3.460184304018e-2 4.692128242996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016106099112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824959882869e-1 5.359211539844e-1 5.156590481596e-1 7.694698161655e-1 4.816547269529e-1 4.314143662070e-1 1.548215225771e-1 4.839818764754e-1 4.387310891202e-2 2.640634678127e-2 9.907918372205e-3 3.271620966504e-2 4.778401657282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984206954257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820461103661e-1 5.226924451695e-1 4.229644116280e-1 7.126098272330e-1 4.445767881667e-1 5.227222755224e-1 1.912353981117e-1 5.109498022280e-1 4.839181594706e-2 3.721205828271e-2 6.697046277284e-3 3.531751690984e-2 4.679145841471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988554848320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.577548959970e-1 5.283240297694e-1 4.390966624256e-1 7.375735403931e-1 4.371804388032e-1 5.070258641441e-1 1.913856817208e-1 5.230507086989e-1 4.643158304218e-2 3.262387710437e-2 3.747495124231e-3 3.559262635092e-2 4.876744474578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974239184045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132301597437e-1 5.085639440612e-1 4.439997320768e-1 7.261507074122e-1 4.515675324849e-1 5.033290333013e-1 1.714926653409e-1 4.885138502902e-1 4.752266139764e-2 3.638416004107e-2 6.203347787163e-3 3.157196882733e-2 4.570942128046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003352155694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943391747997e-1 5.114691543753e-1 4.349805794956e-1 7.532021162109e-1 4.569813601056e-1 5.061526451080e-1 1.811484347529e-1 4.957322048845e-1 4.788756811991e-2 3.591626306866e-2 4.803244442464e-3 3.403287870502e-2 4.670653162525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971167642937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864453715721e-1 5.314718296860e-1 4.459976663308e-1 7.123899579926e-1 4.447259377796e-1 4.916733265800e-1 1.724457101180e-1 5.124929094378e-1 4.623526233527e-2 3.557201859063e-2 8.499768335003e-3 3.519129221326e-2 4.802659196568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994819640960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036572995644e-1 5.094842000819e-1 4.371617890742e-1 7.529088067673e-1 4.494127770063e-1 5.120574159446e-1 1.732239729384e-1 4.895579185751e-1 4.820866000941e-2 3.822536956013e-2 4.455431339066e-3 3.074308937089e-2 4.572291072858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993503511283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696454228887e-1 5.234605316823e-1 4.482183320550e-1 7.496631993003e-1 4.462754102988e-1 5.057403518744e-1 1.783261964333e-1 5.055952205448e-1 4.740547214303e-2 3.556453681817e-2 3.053464272584e-3 3.360014840628e-2 4.695522456521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002713823199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888486586913e-1 5.122096816098e-1 4.657295037151e-1 7.657284330314e-1 4.399660032983e-1 4.849683085402e-1 1.778141504870e-1 5.035501071798e-1 4.684944124926e-2 3.178737973491e-2 3.850394624756e-3 3.438750700445e-2 4.702425403312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992292461312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701991171954e-1 5.222706395502e-1 4.468256686338e-1 7.521588162514e-1 4.494319933636e-1 4.983511838244e-1 1.825273009374e-1 5.040118204309e-1 4.639883647099e-2 3.224240663832e-2 3.704324320653e-3 3.702181144186e-2 4.714854225275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003130212264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670950011850e-1 5.209539096837e-1 4.569296255213e-1 7.535327641271e-1 4.412933246841e-1 5.011872226614e-1 1.924207680134e-1 5.058225808501e-1 4.704051534511e-2 3.362130673479e-2 3.742094689103e-3 3.255234118133e-2 4.693875758784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996728803176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883900428657e-1 5.134754365835e-1 4.213199988927e-1 7.351119799266e-1 4.572582284876e-1 5.291790856827e-1 1.883788067104e-1 4.979674194865e-1 4.944512055643e-2 3.722826399836e-2 4.066648883898e-3 2.917837997680e-2 4.572939112497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963131583298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022444302827e-1 5.961438605825e-1 3.835576570002e-1 6.135068460535e-1 3.970675479939e-1 5.549488135371e-1 2.517855743815e-1 4.967139425924e-1 5.286777246642e-2 5.135992282223e-2 5.703952835509e-2 5.545612989968e-2 5.043955733111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011364832363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906887817322e-1 5.164510811332e-1 4.803227146425e-1 7.628735560355e-1 4.604888701655e-1 4.644819784378e-1 1.697993776711e-1 5.036993963581e-1 4.455131986836e-2 2.572687556227e-2 4.116580942371e-3 3.832032456169e-2 4.984397525238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016425012235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909368116246e-1 5.097486222358e-1 4.407224169356e-1 7.540195514215e-1 4.465298871772e-1 5.048945055851e-1 1.864229108569e-1 5.164391614622e-1 4.821837718553e-2 2.967186994603e-2 4.400745073502e-3 3.584761377814e-2 4.857253895274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971618231431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.788972633865e-1 5.966074012353e-1 3.703694606519e-1 5.870600678348e-1 3.647182498507e-1 5.541918706501e-1 2.903008500457e-1 5.426793509724e-1 5.127016644122e-2 6.658247415491e-2 5.674460465633e-2 5.317472475797e-2 5.902174679282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023922054252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770415998500e-1 5.222914222525e-1 4.612821505716e-1 7.719922413370e-1 4.888704770811e-1 4.942216655449e-1 1.800062046683e-1 4.674772359518e-1 4.721708222419e-2 3.263123762696e-2 6.567804929773e-3 2.789288496468e-2 4.643004724865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021755586537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710849881453e-1 5.342931635266e-1 4.852145215694e-1 7.596727238177e-1 4.864254713913e-1 4.909326659846e-1 1.764932124310e-1 4.585243624531e-1 4.867716240098e-2 3.319270763032e-2 8.647644210378e-3 2.502589385843e-2 4.357106911832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986439083763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918346745636e-1 5.129152317808e-1 4.308254589087e-1 7.457526152185e-1 4.393282260579e-1 5.081090039476e-1 1.816900020193e-1 5.095046425081e-1 4.571466913528e-2 3.291699140491e-2 3.739015794111e-3 3.561971680139e-2 4.848883562307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987192153042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872074599699e-1 5.150155473713e-1 4.374585142614e-1 7.354677440060e-1 4.397553089506e-1 5.067628667431e-1 1.866383212825e-1 5.116239399569e-1 4.645656660466e-2 3.383640652174e-2 5.062094033745e-3 3.411316544411e-2 4.779421789574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000349301105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829539661502e-1 5.224217338411e-1 4.579383526640e-1 7.490907279609e-1 4.566320183505e-1 5.064517613378e-1 1.770676328569e-1 4.809533147298e-1 4.864920162972e-2 3.691596843378e-2 5.920608487874e-3 3.024096338976e-2 4.511305127292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.891134607856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.400245774410e-1 5.837655038889e-1 4.466545204680e-1 5.746890292806e-1 3.885300471090e-1 5.198249298304e-1 2.046514447568e-1 5.313660894741e-1 5.096006267838e-2 3.635234513392e-2 2.431579069591e-2 4.023879184508e-2 4.976147525337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020694606466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.615444896401e-1 6.056124928795e-1 3.550628380179e-1 5.806226452294e-1 3.820960325140e-1 5.404624594655e-1 3.228644725066e-1 5.486010293569e-1 6.238038149742e-2 6.545133676190e-2 7.061050370642e-2 6.979991570373e-2 5.558600918631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925405215801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.212272907711e-1 5.930133704178e-1 4.333238843019e-1 5.974812031621e-1 4.100746072474e-1 4.882233095975e-1 2.107727075254e-1 5.484826010190e-1 4.957685832795e-2 3.869256225696e-2 3.568285894424e-2 4.991235192583e-2 4.894161030429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006803045466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853441694799e-1 5.099035810478e-1 4.501274254974e-1 7.601159973499e-1 4.458237415005e-1 5.036067065752e-1 1.927071815822e-1 4.947786683568e-1 4.764549129218e-2 3.478833667249e-2 4.637716494011e-3 3.127197355864e-2 4.605205605922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.886041323037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.419013936107e-1 5.845255139585e-1 4.451901720724e-1 5.733828319662e-1 4.100628743090e-1 5.190953605660e-1 2.043403413520e-1 5.019134483409e-1 5.189050233543e-2 3.741862834552e-2 2.555623419520e-2 4.227331320112e-2 4.849070878417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002647917754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193932526323e-1 5.946092357534e-1 4.830413111440e-1 6.982616341812e-1 5.003424981573e-1 4.997791041049e-1 1.640128352910e-1 4.522243569777e-1 4.937708821359e-2 4.917940668850e-2 1.810085637520e-2 2.829986781142e-2 4.602647042311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004286962330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847277598752e-1 5.118258829617e-1 4.623231992108e-1 7.345945699675e-1 4.388647424694e-1 4.968613547399e-1 2.057915007701e-1 5.046262592621e-1 4.696313035700e-2 3.197120753298e-2 5.021836765137e-3 3.602958881806e-2 4.468592959965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988924675544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790583187568e-1 5.208164218618e-1 4.421145903505e-1 7.254144899731e-1 4.576915912739e-1 5.068624665710e-1 1.902839979088e-1 5.018535326934e-1 4.652830859909e-2 3.336222610689e-2 4.262366863524e-3 3.376911181846e-2 4.690725276630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977646133278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.398277822539e-1 5.912473616646e-1 4.797281492085e-1 6.687874336942e-1 5.113941366787e-1 4.945545530151e-1 1.657292097820e-1 4.388396763687e-1 4.883132526104e-2 4.767753887910e-2 2.002600325167e-2 2.610591094142e-2 4.489705227905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970936352844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.813808319565e-1 5.980835320423e-1 4.070161580596e-1 5.723839490672e-1 4.073547857660e-1 5.173883161585e-1 3.048441332960e-1 4.875216160482e-1 5.839483863042e-2 6.139810694249e-2 6.272375373054e-2 6.150667127187e-2 5.093965987499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018436472983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894822889388e-1 5.288895086009e-1 5.214487376746e-1 7.784075340787e-1 4.754605767746e-1 4.246390638059e-1 1.553844699719e-1 4.879211303619e-1 4.301585518508e-2 2.412354499785e-2 8.751730361721e-3 3.319844724324e-2 4.771358498763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975170407801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158446876892e-1 5.074208799575e-1 4.514444712467e-1 7.278764681039e-1 4.568274533026e-1 4.975122772923e-1 1.684506994055e-1 4.835029840607e-1 4.777114095605e-2 3.560483778671e-2 5.254040830112e-3 3.259780727186e-2 4.506265989808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931129772683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.625515909649e-1 6.098684479737e-1 3.989501180990e-1 5.525730800794e-1 3.897710588006e-1 5.309609350557e-1 2.910293783087e-1 5.180275992804e-1 5.585867364726e-2 5.720029216447e-2 5.520707175313e-2 6.091606071793e-2 4.821546583793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954593784717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855178190917e-1 5.377444607147e-1 4.405735598357e-1 6.762012963677e-1 4.335341323880e-1 5.227033369897e-1 1.813561481512e-1 4.968674967457e-1 5.051926431268e-2 3.469347902604e-2 1.104327893695e-2 3.691620975683e-2 4.692330239976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004436223102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980910370113e-1 5.070793487624e-1 4.344934275640e-1 7.681629279930e-1 4.527030089734e-1 5.062724417565e-1 1.813866404910e-1 4.920484456941e-1 4.779897011669e-2 3.320521667889e-2 3.839354594538e-3 3.370620328726e-2 4.564920017890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980917821750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725357231292e-1 5.226497018503e-1 4.472867383109e-1 7.387033623742e-1 4.432703973812e-1 5.045069058217e-1 1.811670857176e-1 5.060105861702e-1 4.623928130883e-2 3.400871207240e-2 3.007849050406e-3 3.504753409053e-2 4.648394447277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975929708523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772475808857e-1 5.347053036931e-1 4.420876932722e-1 6.942578972842e-1 4.230271706175e-1 5.223207247493e-1 1.957446337290e-1 5.120946650755e-1 4.996478913729e-2 3.183456458580e-2 1.111844400666e-2 3.414792252036e-2 4.737831896599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953915933678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.290300527584e-1 5.948551526537e-1 4.492877948328e-1 6.372169783752e-1 4.809097836678e-1 5.097031158915e-1 1.773385394575e-1 4.839915988941e-1 4.713519435470e-2 4.506355655316e-2 1.993262893935e-2 2.991659344912e-2 4.953494385119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009947979568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847219187534e-1 5.112827648923e-1 4.602836037917e-1 7.471446046148e-1 4.408343527252e-1 4.866494041315e-1 2.007296695945e-1 5.144979645033e-1 4.551217558263e-2 2.974116629062e-2 4.291505658273e-3 3.634569891118e-2 4.791315011913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995699194514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927348756758e-1 5.118260974772e-1 4.503395627250e-1 7.472728399408e-1 4.458633124147e-1 5.065228581187e-1 1.791977987884e-1 4.962924494935e-1 4.737526040105e-2 3.670377988212e-2 3.764272617163e-3 3.120175935190e-2 4.660432762768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001483882533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809622607610e-1 5.322549220341e-1 4.747371638406e-1 7.329631118571e-1 4.790392250277e-1 4.928938206447e-1 1.663529892002e-1 4.796081138641e-1 4.732873732439e-2 3.386702468756e-2 8.212823672593e-3 2.695641942123e-2 4.630727019721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008607698988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.494516492878e-1 6.126806819892e-1 3.458998655529e-1 5.723971879524e-1 3.700320008588e-1 5.507639887243e-1 3.127312519360e-1 5.735911484889e-1 5.921537223752e-2 6.414741683634e-2 7.136555051197e-2 7.311570747498e-2 5.321587713701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926806424552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.106708164218e-1 5.994749520789e-1 4.192707027411e-1 6.061274343288e-1 4.120311530293e-1 4.916622875772e-1 2.162438349993e-1 5.417212526972e-1 5.054173024028e-2 4.305452119011e-2 3.938805110115e-2 4.772929142772e-2 4.889039671940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011729890789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860185943851e-1 5.175411644737e-1 4.607243258571e-1 7.631841147261e-1 4.602789118104e-1 5.026983250513e-1 1.783621857431e-1 4.783174464423e-1 4.937137206522e-2 3.606198188335e-2 5.628567065698e-3 2.893655627953e-2 4.460634500597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005756668716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756525101923e-1 5.265543334084e-1 4.854771309913e-1 7.437796953567e-1 4.547760694908e-1 4.552912920786e-1 1.795441892597e-1 5.195510257624e-1 4.397878960571e-2 2.499611677704e-2 6.175629778658e-3 3.879435039065e-2 5.118553562369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996064222489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789360034528e-1 5.174370196442e-1 4.299125996918e-1 7.363635650983e-1 4.334677339703e-1 5.160240294992e-1 1.949065852790e-1 5.175818568271e-1 4.750284990660e-2 3.454109937659e-2 3.626290538095e-3 3.640523318106e-2 4.935935602369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982138582244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850285612747e-1 5.162400417314e-1 4.316441087973e-1 7.341082496550e-1 4.312536515227e-1 5.083655868780e-1 1.888501239682e-1 5.192116489226e-1 4.576555730376e-2 3.364886498092e-2 3.969026361477e-3 3.578902440687e-2 4.826413644156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997812537324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610523592146e-1 5.258438149558e-1 4.453984439737e-1 7.404107610280e-1 4.362914225216e-1 5.129423137671e-1 1.961819467314e-1 5.156405434175e-1 4.745572219387e-2 3.181542229550e-2 3.570961792456e-3 3.375730156107e-2 4.745152387117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989432380463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745955883510e-1 5.205097218164e-1 4.308163468578e-1 7.345022092802e-1 4.312365070929e-1 5.206188336254e-1 1.901799461227e-1 5.180487363897e-1 4.839917329778e-2 3.568445406234e-2 2.913539369552e-3 3.492149519771e-2 4.700582899959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990364497407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748908196393e-1 5.193999745233e-1 4.368550910505e-1 7.277385181534e-1 4.276614819620e-1 5.161625242829e-1 1.994647068566e-1 5.190264801761e-1 4.823008275638e-2 3.449251902255e-2 5.271957602180e-3 3.434789823238e-2 4.682244314899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983872758012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637484525879e-1 5.269094523767e-1 4.370005377131e-1 7.392936924608e-1 4.367288417297e-1 5.138451170021e-1 1.837195012404e-1 5.164788589558e-1 4.765231437477e-2 3.378327148366e-2 2.924124450944e-3 3.434966765955e-2 4.743892597684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989118311172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699981810750e-1 5.242147125737e-1 4.417400609884e-1 7.423541679466e-1 4.422870001779e-1 5.112767824242e-1 1.809803217768e-1 5.115120420587e-1 4.700708304650e-2 3.402425957502e-2 2.985805312607e-3 3.301170805887e-2 4.772618615813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998098462011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723491973077e-1 5.204307025689e-1 4.518361861507e-1 7.387167364573e-1 4.373407565609e-1 5.043899207392e-1 1.946267735908e-1 5.135871894000e-1 4.726085506092e-2 3.397373512141e-2 4.136772805113e-3 3.262264846608e-2 4.682698778220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982794910838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.622464536005e-1 5.275078434500e-1 4.341279347732e-1 7.310593228438e-1 4.334337252371e-1 5.233097185346e-1 1.926796481968e-1 5.122720673579e-1 4.850044706207e-2 3.554143461480e-2 2.779222634708e-3 3.321835212814e-2 4.611874040480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005440564186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689764548368e-1 5.260827071270e-1 4.381677073803e-1 7.332951973472e-1 4.218051337159e-1 5.253468727566e-1 1.988474648127e-1 5.190581252770e-1 4.817499672398e-2 3.788625223427e-2 8.506772148975e-3 3.295789041237e-2 4.633498941309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.899411295249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.669459836170e-1 6.132107213900e-1 3.845412837147e-1 5.559205389226e-1 3.880784191416e-1 5.541658624769e-1 2.553400823571e-1 5.591693965482e-1 5.028384166329e-2 4.692487267594e-2 3.386327035358e-2 4.357232262801e-2 4.739469975971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986269666127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950877854825e-1 5.189827306168e-1 4.314979662591e-1 7.387882300236e-1 4.473860066206e-1 5.155430798825e-1 1.711450405198e-1 4.950325795276e-1 4.730116727414e-2 4.079810052187e-2 7.412886020944e-3 3.099295273826e-2 4.630114063892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964844075228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.495538330305e-1 5.557360383339e-1 4.166716468631e-1 6.851421754253e-1 4.249736177786e-1 5.337687189056e-1 1.865560927001e-1 5.279330403209e-1 4.908417251205e-2 3.856762864422e-2 1.260179790250e-2 3.718815886574e-2 4.706715394539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941379651660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029107670253e-1 5.911138664080e-1 4.065558244100e-1 6.354178517878e-1 3.926969770870e-1 5.526508522127e-1 2.095469016523e-1 5.524474492112e-1 5.014427680450e-2 3.917201922633e-2 2.072043683843e-2 3.904001001365e-2 4.896241898267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975295114321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.408838013057e-1 5.551024464455e-1 4.344925979651e-1 6.895917484645e-1 4.215720947820e-1 5.250202271557e-1 2.021270333753e-1 5.239979946801e-1 4.796496974492e-2 4.015769797395e-2 1.368991978330e-2 3.329581740070e-2 4.739876524362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981880418597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763404035452e-1 5.206685690672e-1 4.399493735716e-1 7.451754443306e-1 4.507672988202e-1 5.047939808561e-1 1.824892149193e-1 5.015118026621e-1 4.648187031506e-2 3.211324606788e-2 3.618037960955e-3 3.097974553257e-2 4.699143094821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973086941474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987936656266e-1 5.177299431318e-1 4.476935985505e-1 7.117828054806e-1 4.424293696531e-1 5.056492429960e-1 1.783518094327e-1 5.021327460136e-1 4.793684095068e-2 3.338267384230e-2 7.759725326705e-3 3.344898559419e-2 4.599553487541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996934283804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842210540206e-1 5.195326606906e-1 4.481720453013e-1 7.469979873941e-1 4.305257066488e-1 5.003344077159e-1 1.828933265151e-1 5.161526630107e-1 4.669695161312e-2 3.019925807782e-2 6.772060122064e-3 3.611361042498e-2 4.832255226950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987728395796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708355989010e-1 5.239407506382e-1 4.340355663348e-1 7.227897366690e-1 4.257609068583e-1 5.206885276732e-1 1.964499133626e-1 5.256472042430e-1 4.801416291614e-2 3.355762102784e-2 3.861736468536e-3 3.446186822817e-2 4.768480247523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984506049637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703157617060e-1 5.231238150058e-1 4.468187964866e-1 7.405948438788e-1 4.372078786853e-1 5.013362475334e-1 1.869339543882e-1 5.161860037003e-1 4.682247463842e-2 3.130524163260e-2 4.031715751657e-3 3.205409143811e-2 4.777522479134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986181363626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612549277083e-1 5.274859597944e-1 4.402760070761e-1 7.426971482713e-1 4.387191349466e-1 5.162579466920e-1 1.888945278806e-1 5.072253940218e-1 4.841245199246e-2 3.280460704645e-2 3.007897308205e-3 3.284155238991e-2 4.630380849836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980436773113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700413143446e-1 5.242869518673e-1 4.325632097820e-1 7.075426998127e-1 4.238386687669e-1 5.230545945131e-1 2.062976028464e-1 5.233544032093e-1 4.779077473264e-2 3.460678231163e-2 6.516447665749e-3 3.404733632568e-2 4.649598693482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990707133944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735093019342e-1 5.234267691817e-1 4.299473045750e-1 7.273153297139e-1 4.173276992571e-1 5.191832961349e-1 1.954157851585e-1 5.333676073337e-1 4.811295643109e-2 3.314447742280e-2 6.211131458090e-3 3.579761069356e-2 4.794786464909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994312734470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960030058409e-1 5.155606753231e-1 4.327326762762e-1 7.441577355836e-1 4.498813318049e-1 5.139625653016e-1 1.795097445596e-1 4.957225082594e-1 4.759138724771e-2 3.552513298075e-2 7.425857881056e-3 2.966095777481e-2 4.657915563608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969955734037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877923922079e-1 5.230874274736e-1 4.320718407524e-1 6.993014556260e-1 4.345067913415e-1 5.230987433761e-1 1.839249360422e-1 5.148486673620e-1 4.841596918429e-2 3.466418350921e-2 6.955988287008e-3 3.457654102181e-2 4.671079785332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995628299093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677065410820e-1 5.258292415226e-1 4.335840498011e-1 7.273882864266e-1 4.211947864383e-1 5.199929451646e-1 1.986734378473e-1 5.308636603358e-1 4.800637383873e-2 3.077932545182e-2 5.497284302393e-3 3.718351120137e-2 4.892885567995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954472496626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.513080235288e-1 5.474597217835e-1 4.265405874710e-1 6.687801447539e-1 4.123739706896e-1 5.278912908790e-1 2.028457545934e-1 5.371766169451e-1 4.776823331768e-2 3.681554071141e-2 1.224889599803e-2 3.526423393919e-2 4.799948201586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994877530634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885057225813e-1 5.131140630771e-1 4.476909711471e-1 7.617983653622e-1 4.540768452428e-1 4.979023211104e-1 1.785187790569e-1 4.942322913501e-1 4.614083063364e-2 3.200030109731e-2 3.802372806059e-3 3.077810273789e-2 4.631656443103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950889228796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666279492538e-1 5.459820998022e-1 4.332213960423e-1 6.802144994253e-1 4.336459769956e-1 5.153404756958e-1 1.851193688476e-1 5.139044150105e-1 4.767436823060e-2 3.530604869020e-2 1.287212323624e-2 3.420589483130e-2 4.677461273443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978656361179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596896439495e-1 5.433729109209e-1 4.357247362322e-1 7.098730196826e-1 4.119805010474e-1 5.099798120658e-1 1.941666644015e-1 5.357845677090e-1 4.720694535817e-2 3.188803705506e-2 1.245519175961e-2 3.793372543791e-2 4.860060555946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000059729187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752867709601e-1 5.224950038761e-1 4.302684331671e-1 7.281427122524e-1 4.247970056976e-1 5.162298461759e-1 2.032037340880e-1 5.276338787150e-1 4.783868480937e-2 3.301089729376e-2 8.449995519758e-3 3.478392405184e-2 4.791884258021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999528396677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694797494976e-1 5.229298265162e-1 4.615494552900e-1 7.378202116027e-1 4.357058754651e-1 4.967060949750e-1 1.926340249283e-1 5.174592652627e-1 4.641181503408e-2 3.355638525160e-2 4.553242153368e-3 3.304999290994e-2 4.767245779024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986511480026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.589231452855e-1 5.283961743895e-1 4.424458625497e-1 7.417025651211e-1 4.347384142445e-1 5.154993653569e-1 1.878398458071e-1 5.106802667249e-1 4.856110114444e-2 3.429967728780e-2 3.081367023133e-3 3.458874215544e-2 4.575495293617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977027241221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694471084867e-1 5.252760550935e-1 4.323684397033e-1 7.039413301238e-1 4.233197842448e-1 5.251888413947e-1 2.031214862384e-1 5.234374604458e-1 4.800119488725e-2 3.518873325037e-2 6.345862340200e-3 3.534572342316e-2 4.604522158951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990037206277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737791762477e-1 5.215720014786e-1 4.374408429968e-1 7.342250028559e-1 4.251949903260e-1 5.139252745148e-1 1.953467665764e-1 5.233627092144e-1 4.779626311177e-2 3.276004365686e-2 3.756151391187e-3 3.350974977035e-2 4.736823413601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977454433427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685694033291e-1 5.390841504434e-1 4.173704013604e-1 7.056997741055e-1 4.383372486668e-1 5.327146313127e-1 1.876111123774e-1 5.116960014567e-1 4.821989410045e-2 3.825529845243e-2 1.079964871842e-2 3.158227354635e-2 4.751459555788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946756215421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.446841062554e-1 5.567302026291e-1 4.128048677992e-1 6.688254424739e-1 4.096649201820e-1 5.356012465868e-1 2.021802037530e-1 5.340058580314e-1 4.846842639375e-2 3.500842062438e-2 1.482265682759e-2 3.647723676538e-2 4.748262709925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991628298870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636580173781e-1 5.355565410838e-1 4.286590261081e-1 7.146852796728e-1 4.187922619325e-1 5.232212171483e-1 1.933869479632e-1 5.362583509660e-1 4.819642521084e-2 3.358760630750e-2 9.523992826226e-3 3.727918182424e-2 4.882345044792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972272761092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611709735885e-1 5.371427200940e-1 4.325016994325e-1 6.889350044588e-1 4.253394075280e-1 5.215615543330e-1 2.006156142244e-1 5.293724748013e-1 4.776512998918e-2 3.589307405375e-2 9.985013756925e-3 3.387295517953e-2 4.811713965208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990720577606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786462670693e-1 5.195889983161e-1 4.373566847909e-1 7.464446604004e-1 4.557997669021e-1 5.095634995066e-1 1.845491375199e-1 4.988861703396e-1 4.681714644327e-2 3.192561173950e-2 3.819961644286e-3 3.058596740105e-2 4.673670553302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977389266894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846786294009e-1 5.246361999648e-1 4.404439004904e-1 7.167050785633e-1 4.357953611492e-1 5.083344570875e-1 1.834220894470e-1 5.126289186569e-1 4.741821456134e-2 3.211843710745e-2 8.973222050687e-3 3.493117227043e-2 4.730358614456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989427444143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830569310118e-1 5.223715782573e-1 4.384865994171e-1 7.313193911101e-1 4.205773349495e-1 5.103838721926e-1 1.840380833925e-1 5.288772489559e-1 4.756018432854e-2 3.147599681013e-2 6.496332091750e-3 3.628759343270e-2 4.849629819337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989568226485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657295312301e-1 5.243495863106e-1 4.301805959147e-1 7.329403860886e-1 4.329126845816e-1 5.190740668172e-1 1.979189000692e-1 5.200089522146e-1 4.705653483518e-2 3.221686510390e-2 3.385821704885e-3 3.564947554233e-2 4.814482607237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934743951466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.155038262329e-1 5.944693300282e-1 4.346650042747e-1 6.178788431923e-1 4.046554884212e-1 5.254479600453e-1 1.999476465913e-1 5.466007440068e-1 4.869714099623e-2 3.795787501119e-2 2.200888802661e-2 3.939292580212e-2 4.751827883671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006585319109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989306114465e-1 5.118635551812e-1 4.784495168486e-1 7.711625626765e-1 4.602553720641e-1 4.714081086951e-1 1.668334352175e-1 4.844973145670e-1 4.551144485497e-2 3.223839274876e-2 7.169825104860e-3 3.125088314521e-2 4.701429655829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988339658514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917834115916e-1 5.130118218396e-1 4.541723873165e-1 7.474871999391e-1 4.489789257157e-1 4.952641876034e-1 1.783751211360e-1 5.006670219072e-1 4.630782524274e-2 3.063987313206e-2 3.963801082656e-3 3.112696210683e-2 4.656111990035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983990845180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719475058282e-1 5.228192099250e-1 4.397887519641e-1 7.417427569049e-1 4.352262023156e-1 5.121713692491e-1 1.789357243876e-1 5.159109977718e-1 4.736997336644e-2 3.459342380125e-2 2.081642999893e-3 3.395202780356e-2 4.745125886262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995612144439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.623015226499e-1 5.257124378514e-1 4.416767135126e-1 7.197791619954e-1 4.274031988757e-1 5.187549908624e-1 2.077510900344e-1 5.251196668769e-1 4.802854024128e-2 3.271762670785e-2 4.446555980591e-3 3.471602432484e-2 4.720461452630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001688064159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795223512733e-1 5.179406530050e-1 4.317927893554e-1 7.347005226427e-1 4.393038932058e-1 5.224526086708e-1 1.936175348911e-1 5.120176469205e-1 4.786903948552e-2 3.572292143040e-2 4.937856755742e-3 3.451923544443e-2 4.729101107822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984742649159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758012374504e-1 5.206445533985e-1 4.341897113705e-1 7.535711939058e-1 4.412844072935e-1 5.156102786201e-1 1.737681124985e-1 5.058595174010e-1 4.783141588950e-2 3.501363260378e-2 2.051616319530e-3 3.249808359924e-2 4.661888880853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997575029845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856827010725e-1 5.149891516593e-1 4.615012068460e-1 7.331675296832e-1 4.432584303752e-1 4.945414670768e-1 1.922782280044e-1 5.101840250932e-1 4.634447406180e-2 2.945564772980e-2 5.273757871026e-3 3.368006175015e-2 4.721834862195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985847798447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779253287045e-1 5.235737784955e-1 4.457188502766e-1 7.232457236923e-1 4.259212314583e-1 5.114877074889e-1 1.933298502821e-1 5.144453443067e-1 4.785463805584e-2 3.293511733281e-2 7.782841843254e-3 3.466846048344e-2 4.695892602668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983043346402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681423024613e-1 5.245187653777e-1 4.363461619027e-1 7.250726665081e-1 4.363046043136e-1 5.151843065437e-1 1.944980180979e-1 5.179248070806e-1 4.701347592890e-2 3.284966500916e-2 4.253347361489e-3 3.368065134825e-2 4.725457446803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984412154040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689717629548e-1 5.246366130579e-1 4.339172690484e-1 7.411766680762e-1 4.357290101455e-1 5.156821886415e-1 1.819522274263e-1 5.170334039917e-1 4.746831787707e-2 3.342663277840e-2 2.253594005794e-3 3.409332004677e-2 4.807114598965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988339190903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829533509037e-1 5.169493351957e-1 4.416905714073e-1 7.611400957351e-1 4.467242222314e-1 5.023185442199e-1 1.722589451986e-1 5.045093918656e-1 4.650326985256e-2 3.179590491089e-2 2.130328857998e-3 3.214522290582e-2 4.722000761808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939185349746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347810967766e-1 5.674279990816e-1 4.303713312548e-1 6.536540258845e-1 3.994417781684e-1 5.270116348105e-1 2.043751366299e-1 5.376254972755e-1 4.828398473809e-2 3.426048531413e-2 1.698040735988e-2 3.773522008044e-2 4.723675237226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956537294628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.455704001185e-1 5.657953545913e-1 4.492799475306e-1 6.908325776172e-1 4.291147436173e-1 5.004795231115e-1 1.801214439382e-1 5.167095558890e-1 4.568491268402e-2 3.386947540869e-2 1.661340978969e-2 3.433554856068e-2 4.813040177120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996524816419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984765250987e-1 5.102047631209e-1 4.523522268701e-1 7.378384495463e-1 4.457953195785e-1 4.992284672404e-1 1.828440641840e-1 5.069721667174e-1 4.685075618273e-2 3.105004080857e-2 4.773871421258e-3 3.290404835900e-2 4.723411729092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985149643110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820215475919e-1 5.180595769445e-1 4.441717624384e-1 7.533058152552e-1 4.436976672896e-1 5.039211469735e-1 1.715926745723e-1 5.067916992036e-1 4.645394265042e-2 3.319465239245e-2 2.249040230528e-3 3.253786856897e-2 4.715224899882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988592096448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.537011438781e-1 5.300026492391e-1 4.380335020650e-1 7.251503827361e-1 4.221869996990e-1 5.212019079294e-1 2.039358755293e-1 5.284176083460e-1 4.799210485765e-2 3.096806892520e-2 4.196487873507e-3 3.558173452036e-2 4.722363084872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997802857048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725946549603e-1 5.215443181772e-1 4.373643495375e-1 7.344205393706e-1 4.406976804850e-1 5.169758560289e-1 1.949907399230e-1 5.135819627672e-1 4.732322050930e-2 3.234776901951e-2 4.361817821488e-3 3.396282401506e-2 4.763712443305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983842342398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775000124336e-1 5.215078461187e-1 4.386756958264e-1 7.444877236340e-1 4.414556435358e-1 5.154087989363e-1 1.746750049293e-1 5.064662631605e-1 4.803179991717e-2 3.410768959740e-2 2.187812286250e-3 3.279580029973e-2 4.654225172268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995729051428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870725121078e-1 5.145853385281e-1 4.613916127150e-1 7.286405241247e-1 4.440749807058e-1 4.953963824672e-1 1.933875078101e-1 5.094971922625e-1 4.614520854946e-2 3.013653057618e-2 5.416087235035e-3 3.275397085220e-2 4.723120349416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925699214760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.235408446339e-1 5.787590604906e-1 4.258127319724e-1 6.415454035947e-1 4.005383321130e-1 5.310764619710e-1 2.027113007391e-1 5.341700300829e-1 4.849369888039e-2 3.556851416709e-2 1.966305281246e-2 3.717516280734e-2 4.664462049482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993435971080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786730987173e-1 5.196541090878e-1 4.421131239405e-1 7.283429953075e-1 4.301788925667e-1 5.136480135283e-1 1.923019160679e-1 5.209031785301e-1 4.745128024570e-2 3.296906022821e-2 4.889810700096e-3 3.456605856251e-2 4.774443359789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984050441142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787881742101e-1 5.205242612743e-1 4.383368517495e-1 7.474768555044e-1 4.414213018734e-1 5.122481006099e-1 1.755410469092e-1 5.071260088920e-1 4.760348359061e-2 3.268859428097e-2 2.310046333202e-3 3.298136708011e-2 4.700434883453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988361060462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892541255169e-1 5.148652256065e-1 4.485002332948e-1 7.614101822345e-1 4.459075619414e-1 4.972806562763e-1 1.699817004608e-1 5.026431880107e-1 4.628189723021e-2 3.119607104521e-2 2.368823146062e-3 3.158984294740e-2 4.708155275103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987339305603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821639738003e-1 5.194685432365e-1 4.455527270905e-1 7.256366638206e-1 4.258727696783e-1 5.101603117594e-1 1.926245055362e-1 5.169744054356e-1 4.759768159913e-2 3.363091451585e-2 6.315102715143e-3 3.430612297995e-2 4.703558343513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965090310066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.558209325712e-1 5.551365196703e-1 4.490244505915e-1 6.957829908911e-1 4.369492800982e-1 5.034058396883e-1 1.802819849969e-1 5.122709816896e-1 4.619239273020e-2 3.381791012643e-2 1.415331262850e-2 3.416318048125e-2 4.809053390214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993525699973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940182042937e-1 5.132122873484e-1 4.517081205447e-1 7.327744663802e-1 4.485758110478e-1 5.023211114128e-1 1.820560536693e-1 5.058373429883e-1 4.716653913725e-2 3.143265456175e-2 4.300133493357e-3 3.299588489443e-2 4.712709020105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991604396166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837315294862e-1 5.160158244842e-1 4.471945434489e-1 7.644134593747e-1 4.543216164818e-1 4.972370306001e-1 1.707614413432e-1 4.969871751359e-1 4.655624664960e-2 3.246001330810e-2 2.487256954096e-3 3.258248575062e-2 4.685577314811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992076166473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.573406452053e-1 5.284170604445e-1 4.392976763483e-1 7.286361531774e-1 4.310539956331e-1 5.197335695325e-1 2.014167857769e-1 5.215591782736e-1 4.784045608394e-2 3.094019244576e-2 4.059948170130e-3 3.432095392061e-2 4.745955146050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986791345524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650818557676e-1 5.255398832379e-1 4.321073678364e-1 7.293504162191e-1 4.417278007746e-1 5.159706078482e-1 1.954141718247e-1 5.171404493164e-1 4.660376238750e-2 3.283383791310e-2 3.774650331234e-3 3.357287187886e-2 4.767367018812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992010784870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779463619346e-1 5.192375226484e-1 4.464970122523e-1 7.546180825959e-1 4.447111600227e-1 5.061539899182e-1 1.763494610040e-1 5.024432309438e-1 4.789074785867e-2 3.367878251595e-2 2.383573192384e-3 3.350470455553e-2 4.659615542760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004298567922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134608535529e-1 5.029485740948e-1 4.606449644399e-1 7.561973465296e-1 4.667706175632e-1 4.795381376178e-1 1.636620373438e-1 5.032192693649e-1 4.486777249143e-2 2.640834650739e-2 3.350540395810e-3 3.455576719601e-2 4.867434082454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980708756734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787141500874e-1 5.222023357118e-1 4.421867713674e-1 7.108274769226e-1 4.344989714883e-1 5.155568080220e-1 1.944067749519e-1 5.147827800166e-1 4.751911524509e-2 3.467095432800e-2 4.600192761758e-3 3.366836763722e-2 4.707405819433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985750470056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784441113488e-1 5.202678680581e-1 4.450310095670e-1 7.479988344759e-1 4.433472117602e-1 5.002750431653e-1 1.777637333276e-1 5.109893816964e-1 4.628764068447e-2 3.114393340608e-2 3.382758907904e-3 3.321613072800e-2 4.760281293080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995443887388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894195339122e-1 5.135304461769e-1 4.496037671980e-1 7.664541758917e-1 4.466639248232e-1 4.985881325565e-1 1.658393424298e-1 5.035424802837e-1 4.732841284422e-2 3.188738802529e-2 1.765699196843e-3 3.323154458341e-2 4.758903946685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992665188791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855584034050e-1 5.166341421891e-1 4.413272352911e-1 7.548806468543e-1 4.549165810898e-1 5.091056585048e-1 1.690547194644e-1 4.985293598476e-1 4.755599622425e-2 3.326224012188e-2 1.941932002623e-3 3.302407928049e-2 4.687419451527e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.241163939432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.860608022138e0 4.523998844175e-2 1.662751932328e0 1.016157485256e0 1.941459194738e0 -1.060373393148e-1 -3.843993625489e-2 -1.578153368210e-1 1.349718346963e-3 5.394081472537e-3 6.613646750028e-3 3.157369494781e-3 7.251128579120e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.236953315565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.022888884871e0 -5.654203486571e-2 1.705089300687e0 1.296532085929e0 1.630238297544e0 -1.504610441289e-1 -7.697921639949e-2 -1.403392106728e-1 3.591845351769e-4 1.670162988190e-3 1.874751878239e-3 2.035552366189e-3 5.866008330155e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.238480195352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.019912740935e0 -5.435101619401e-2 1.692578203381e0 1.291215285791e0 1.646865702280e0 -1.482728617677e-1 -7.564987575909e-2 -1.403404786245e-1 4.126907397772e-4 1.719441793419e-3 1.915331175135e-3 1.964646443538e-3 5.103851583310e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.201535444288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.932702118882e0 7.993883215700e-3 1.569745773718e0 1.386689982186e0 1.609961321235e0 -1.140593457115e-1 -8.383778048090e-2 -1.190298863643e-1 9.957775582330e-4 3.581283774260e-3 2.370778094808e-3 3.620042679716e-3 8.014955003278e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.225922898671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.018542590799e0 -5.150884419339e-2 1.572880531796e0 1.436713783670e0 1.595775045757e0 -1.299804663820e-1 -8.774655304454e-2 -1.340311595465e-1 4.348745760960e-4 1.992084064068e-3 6.485552778089e-4 1.786678729052e-3 4.157771686826e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.224036972876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.998071821498e0 -3.723564284684e-2 1.563486180005e0 1.455652143119e0 1.592206253447e0 -1.302136026422e-1 -9.186655897668e-2 -1.322610458562e-1 4.822739188255e-4 2.339020166053e-3 6.228396047185e-4 2.241003157041e-3 5.122882811852e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.026352198391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.313462013828e0 3.475977569754e-1 1.276311193653e0 1.200139788000e0 1.753726176595e0 7.776532877934e-2 4.881720551524e-2 -3.599119590384e-2 5.966675837235e-3 1.514495888819e-2 1.024241801065e-2 9.166900736539e-3 4.002977476660e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.126438252280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.487360958867e0 2.501868233027e-1 1.733226901640e0 1.269029046766e0 1.442520180637e0 -8.322241489503e-2 -1.083256145302e-2 1.125851936450e-3 3.642782140958e-3 9.252713429498e-3 8.297887117285e-3 1.142964506380e-2 4.420437726601e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.028937120040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.320918052525e0 3.456649793385e-1 1.297263224964e0 1.151262210536e0 1.778210454526e0 8.211492166728e-2 5.666395155662e-2 -4.770719488322e-2 5.756705027600e-3 1.528414719282e-2 1.076073312596e-2 9.126394425858e-3 3.618540037064e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.198093716391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.732122565011e0 1.277578103369e-1 1.774313768675e0 1.456226874401e0 1.318360983396e0 -1.030676802585e-1 -9.814019115188e-2 -3.862167300079e-2 2.929751592712e-3 7.565774004000e-3 4.308857503941e-3 1.156045452896e-2 2.776421351614e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.174920394101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.593696724222e0 1.934155270445e-1 1.734805621584e0 1.260431421511e0 1.527493350071e0 -9.828932931091e-2 -3.161907483459e-2 -3.756184085327e-2 2.987816872014e-3 8.632989469084e-3 7.229479745825e-3 1.009150522019e-2 3.606203359751e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010639157215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.264032238434e0 3.763721599311e-1 1.660561206843e0 1.142257873301e0 1.381332411083e0 -5.300803007664e-3 6.411011824041e-2 7.908330234738e-2 4.836765734808e-3 1.090860607702e-2 1.253717991874e-2 1.400703095809e-2 5.901067353384e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.920764049174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.116230680093e0 4.514007327554e-1 1.602414145761e0 1.157999186328e0 1.230382701185e0 4.340945203332e-2 9.328719796465e-2 1.675958673505e-1 6.266086156186e-3 1.176570763912e-2 1.723505088489e-2 1.552439622272e-2 7.252844801159e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989865748456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238595875603e0 3.904659265116e-1 1.685985636663e0 1.112402598843e0 1.354269064048e0 -9.060213826800e-3 8.007544764943e-2 8.936228026956e-2 4.415900961112e-3 1.091221324724e-2 1.223771144461e-2 1.472449717554e-2 5.478809866063e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243790133801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.791548417146e0 8.728830354895e-2 1.660346407220e0 1.302683685854e0 1.659734221322e0 -1.010156340281e-1 -7.319722567115e-2 -1.070541846817e-1 1.831731776743e-3 6.042904698219e-3 5.651499126513e-3 7.696937132143e-3 2.233070356735e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.266426365112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.807835373149e0 7.393859334940e-2 1.675716973910e0 1.201612657920e0 1.790972549508e0 -1.106542459318e-1 -6.468402968997e-2 -1.315758957663e-1 2.301999458743e-3 7.765370465262e-3 6.012478385962e-3 5.523886181200e-3 1.660654172698e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.278905790661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.838602855493e0 6.025895772586e-2 1.662990224139e0 1.359529519028e0 1.646537391767e0 -1.132395567272e-1 -8.307943553025e-2 -1.124023007680e-1 1.847019943439e-3 6.597379113514e-3 4.444105511166e-3 5.317680733031e-3 1.501950233164e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966524074251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196865266666e0 4.114870201857e-1 1.656536684414e0 1.124833164972e0 1.312361714879e0 6.636775891377e-3 8.943972297213e-2 1.163858229619e-1 5.163840228350e-3 1.145314286045e-2 1.389493742334e-2 1.503105111000e-2 6.434929686264e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.014345862204e-1" y3="-4.970700128954e-2" z3="5.765569648480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158590600936e0" y3="6.682712202434e-1" z3="3.785147504442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164909578451e0" y3="2.066656513773e0" z3="-4.182919023748e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.647913896671e-2" y3="2.802149474326e0" z3="2.735247654901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.566865225367e0" y3="-6.333164346474e-2" z3="2.924360200449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.331558449988e0" y3="6.864938818092e-1" z3="1.025303568193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.312686561086e0" y3="2.121420741848e0" z3="2.631731694295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.554007348823e0" y3="2.831960602137e0" z3="2.582366672153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.978873834339e0" y3="1.570319357757e-2" z3="8.657576837458e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.794333926188e0" y3="6.901599377795e-1" z3="2.136967368008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.736113519763e0" y3="2.097164171423e0" z3="2.797108335303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903366269121e0" y3="2.850001857312e0" z3="4.077012160727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407188181099e0" y3="-1.396180416456e-2" z3="2.681626790830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182836160877e0" y3="6.664211172293e-1" z3="4.594095711365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209044455670e0" y3="2.101949278225e0" z3="-2.334772366153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417267472918e0" y3="2.810432866973e0" z3="3.444346632024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.904709209059e0" y3="-7.951798975496e-2" z3="2.970213040607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663972710493e0" y3="6.844056758221e-1" z3="4.794666734471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639794301788e0" y3="2.122922352635e0" z3="3.283581560069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870328755055e0" y3="2.806239957831e0" z3="1.908491890144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230984606170e1" y3="2.519610494301e-3" z3="3.629623271755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108780178909e1" y3="6.444601492787e-1" z3="2.351084092224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108281815189e1" y3="2.086790644254e0" z3="3.129866643819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223000033298e1" y3="2.815020091851e0" z3="3.366172504122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471619347015e1" y3="2.021095061239e-2" z3="2.729569225440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350071466772e1" y3="7.005517509302e-1" z3="6.636390912293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351182378920e1" y3="2.147293947382e0" z3="6.282819651053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476573265626e1" y3="2.854539251277e0" z3="2.568663668774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.731872997776e1" y3="3.087236511250e-2" z3="-4.706836682373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589060622443e1" y3="8.013215783403e-1" z3="-3.422452916735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600669542410e1" y3="2.158657218716e0" z3="3.501023459865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715192182639e1" y3="2.912860522511e0" z3="2.128292144379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971387015273e1" y3="5.899178520342e-2" z3="2.263284426364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851300449980e1" y3="7.510983829716e-1" z3="1.983848983796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838970266704e1" y3="2.132228153425e0" z3="2.931577077084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962769345768e1" y3="2.815328526859e0" z3="4.405341897117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.824641553212e-2" y3="4.218399192345e0" z3="1.092541927458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223133768993e0" y3="4.973262106179e0" z3="1.075977046395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239192048596e0" y3="6.431832239939e0" z3="8.180287775989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.599811903525e-3" y3="7.146283426289e0" z3="7.399896327617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478345691314e0" y3="4.231535201385e0" z3="5.378058482872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256722537413e0" y3="4.969389741068e0" z3="-1.673267833900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243595795765e0" y3="6.391783923155e0" z3="4.728518755625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.424318441261e0" y3="7.114072830885e0" z3="2.642748224691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933359745854e0" y3="4.249720882058e0" z3="1.905404633045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716155466611e0" y3="4.947813322473e0" z3="1.358334563114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686781236265e0" y3="6.369035510702e0" z3="2.842992173701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949907956818e0" y3="7.145153697166e0" z3="2.806644479174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423807826565e0" y3="4.237599553096e0" z3="1.434511169998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121641633433e0" y3="4.982686654416e0" z3="1.455296748695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146719308412e0" y3="6.431174906088e0" z3="1.097256052265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392109169146e0" y3="7.112770548561e0" z3="9.212201986382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841652318839e0" y3="4.218937740259e0" z3="3.310511264877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644294138922e0" y3="4.943260979730e0" z3="-1.957695103386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583707097620e0" y3="6.379583791254e0" z3="6.320723902620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815945713758e0" y3="7.049605645158e0" z3="2.872855732350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224122250287e1" y3="4.229252910793e0" z3="2.004191388625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103966839836e1" y3="4.907092756261e0" z3="1.004888917545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106036573354e1" y3="6.342240835865e0" z3="2.527810906958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232270859498e1" y3="7.153222906550e0" z3="2.186831448035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474189520135e1" y3="4.322062542930e0" z3="1.906584916740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349203439421e1" y3="5.010038156055e0" z3="2.145647895752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352047438279e1" y3="6.429852618630e0" z3="1.058705504427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474788467103e1" y3="7.139881810621e0" z3="7.026566651907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721806945662e1" y3="4.314438663985e0" z3="1.933535338435e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595632781742e1" y3="5.024107882531e0" z3="8.675887961758e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593702865208e1" y3="6.370151376642e0" z3="2.827671935068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713001166136e1" y3="7.153342166390e0" z3="-3.572804096005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963847133375e1" y3="4.330819127015e0" z3="1.967419859438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839054035992e1" y3="5.005234061132e0" z3="1.283290144201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846089692879e1" y3="6.383120609910e0" z3="-1.146233659649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970681377366e1" y3="7.144627001743e0" z3="2.518394611806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.299992657499e-2" y3="8.515053398428e0" z3="2.730169039530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237674099386e0" y3="9.248622320774e0" z3="2.958503794347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268441563161e0" y3="1.069961077622e1" z3="1.862258475012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.607772604084e-2" y3="1.142643157177e1" z3="2.607572314529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461721373255e0" y3="8.560085519586e0" z3="3.421032031881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.182906842712e0" y3="9.215553410231e0" z3="-1.508300456763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.205652200618e0" y3="1.067813479361e1" z3="6.734214845183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483143707349e0" y3="1.137029272181e1" z3="1.039424814283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887630584495e0" y3="8.539635850837e0" z3="1.275785960129e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675371616611e0" y3="9.297648552966e0" z3="2.611043166711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.660385526710e0" y3="1.065369774160e1" z3="8.395888845196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895539967418e0" y3="1.138068836836e1" z3="7.262433093475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429219539109e0" y3="8.497773613524e0" z3="2.421401208026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191431868230e0" y3="9.282759203404e0" z3="-1.516871966588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.097472360510e0" y3="1.071369232335e1" z3="2.592101877064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368329549554e0" y3="1.139636376004e1" z3="2.430680864750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.906652025960e0" y3="8.487871232488e0" z3="-8.206099326801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655443138395e0" y3="9.261259983319e0" z3="1.349954763479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654893652960e0" y3="1.060859395704e1" z3="1.816235540674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856882057870e0" y3="1.135644526239e1" z3="1.172679993898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232673417312e1" y3="8.532622510865e0" z3="2.155447395910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114432024702e1" y3="9.247497574633e0" z3="1.968075887438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109144728999e1" y3="1.067819864793e1" z3="8.131817427649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226084833126e1" y3="1.136853523133e1" z3="3.109608305778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476522386787e1" y3="8.553756840132e0" z3="2.525766235315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357450771527e1" y3="9.217296394200e0" z3="-4.318870956137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355650292960e1" y3="1.070500560061e1" z3="4.127892496759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477793750104e1" y3="1.144074447753e1" z3="2.390792528964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719827563752e1" y3="8.653697807309e0" z3="3.378594240381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599721419484e1" y3="9.279552726628e0" z3="3.137801041498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600428673151e1" y3="1.070301757990e1" z3="1.879009919842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722202434617e1" y3="1.138827559814e1" z3="7.753665560820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966017270549e1" y3="8.573705468963e0" z3="2.587292921033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845551618427e1" y3="9.290033355202e0" z3="1.754037030731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841374758587e1" y3="1.068613161293e1" z3="4.636744331265e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964037143981e1" y3="1.138863113679e1" z3="7.266379262788e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.096078040604e-2" y3="1.280787241354e1" z3="1.233593085002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235013224579e0" y3="1.353270885602e1" z3="4.098578716634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228100714901e0" y3="1.489325430277e1" z3="1.248525558177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.323477730528e-2" y3="1.559427338788e1" z3="-4.158148024380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.431413467811e0" y3="1.277239717920e1" z3="1.822758405751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.195303500221e0" y3="1.352409777538e1" z3="1.303177569814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229574396156e0" y3="1.489102855114e1" z3="1.072893281463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.408582241036e0" y3="1.558057682503e1" z3="2.209206688837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926535612684e0" y3="1.277896180182e1" z3="2.358863957602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697041012473e0" y3="1.348792806101e1" z3="2.050858099657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678338506904e0" y3="1.491342609673e1" z3="3.540589162988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901070620067e0" y3="1.558434441358e1" z3="3.225249379024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360188070739e0" y3="1.282827940344e1" z3="9.174804069109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124886496882e0" y3="1.353081114668e1" z3="5.131246932613e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142166959551e0" y3="1.490442612548e1" z3="1.970800849377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376659570013e0" y3="1.558816308036e1" z3="2.953143400853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832736400783e0" y3="1.276716600936e1" z3="1.980989554550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591110991871e0" y3="1.352878417025e1" z3="2.248586003144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.576256200949e0" y3="1.492240047501e1" z3="3.198348917326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812417580776e0" y3="1.558525993639e1" z3="2.431168268194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232017047298e1" y3="1.279534345982e1" z3="2.719509791869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106963851232e1" y3="1.348810857798e1" z3="1.969337306893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107340809013e1" y3="1.492227934682e1" z3="3.221107991439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230029274269e1" y3="1.558353427313e1" z3="2.902646406638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473374846493e1" y3="1.284114504573e1" z3="9.587196066858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352812537788e1" y3="1.353191082269e1" z3="3.170425439133e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352454986384e1" y3="1.490610140078e1" z3="1.862824209759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473541021146e1" y3="1.560181339775e1" z3="3.080295265039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720678409678e1" y3="1.277045247247e1" z3="1.779619286634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597409225081e1" y3="1.352256604064e1" z3="1.543129551352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595017895549e1" y3="1.491868202607e1" z3="2.906713865154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717538700089e1" y3="1.560695346801e1" z3="2.684428385271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966675808047e1" y3="1.277111715157e1" z3="4.493458008011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844373633864e1" y3="1.347349364476e1" z3="2.303566182680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843746633959e1" y3="1.491006341415e1" z3="3.185199049648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966835167157e1" y3="1.557393452969e1" z3="2.944829563864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.430969689383e-2" y3="1.699830691425e1" z3="1.203456312355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235849993351e0" y3="1.771542832962e1" z3="2.589074324450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215854184600e0" y3="1.916237599382e1" z3="7.097736701740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.111130532294e-2" y3="1.983238164448e1" z3="-1.771660358179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453976600085e0" y3="1.699707058633e1" z3="7.121602202142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271199151386e0" y3="1.769927453355e1" z3="1.118619079880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235582741736e0" y3="1.910381874513e1" z3="-3.286246817140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495960751897e0" y3="1.979573720200e1" z3="5.108231824383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.855527932307e0" y3="1.699441783084e1" z3="2.502531495118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.654427301304e0" y3="1.770907422094e1" z3="5.856478782314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709971199653e0" y3="1.909970417926e1" z3="-5.005211309683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905831220029e0" y3="1.983809241299e1" z3="-4.399376907144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406321894166e0" y3="1.700782260638e1" z3="1.789007335664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134657397126e0" y3="1.771187125497e1" z3="2.051763649164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155867078017e0" y3="1.914121303787e1" z3="3.865295267434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388719959697e0" y3="1.983943617995e1" z3="-4.471618308935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822243170534e0" y3="1.699111373066e1" z3="4.747451079642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643015757818e0" y3="1.768691802254e1" z3="8.932872662474e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619504458948e0" y3="1.908276499994e1" z3="-4.947042185755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837719303573e0" y3="1.978273577371e1" z3="5.913041829000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225302901915e1" y3="1.700726668976e1" z3="1.609494230236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100922742807e1" y3="1.767921308025e1" z3="-2.058903808273e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106260191969e1" y3="1.908727898811e1" z3="-5.719504968943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230164943023e1" y3="1.983374868120e1" z3="-4.781408350721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477891962491e1" y3="1.702058895944e1" z3="2.432014492300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352579450613e1" y3="1.771171680172e1" z3="2.068658213380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354023393792e1" y3="1.913416473051e1" z3="3.470566131123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475944026141e1" y3="1.987278116276e1" z3="-5.424891757022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717684020454e1" y3="1.701862790797e1" z3="5.936501046618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599636715306e1" y3="1.771604622383e1" z3="5.661810374794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599096733183e1" y3="1.912742865611e1" z3="-4.090314837480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720665424639e1" y3="1.985777431069e1" z3="2.769003873054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960712069215e1" y3="1.699826333358e1" z3="2.237887412896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839681500930e1" y3="1.773192543806e1" z3="6.201835197223e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845817069628e1" y3="1.917329066145e1" z3="-2.375255323609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967276215336e1" y3="1.988594010088e1" z3="-1.378208377404e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.128647038583e-1" y3="1.625209548199e1" z3="-1.673602640758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.423836859380e0" y3="1.692106282095e1" z3="-1.917227893580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305621174776e1" y3="1.684314860774e1" z3="-1.922840831933e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.112462070085e0" y3="1.438509087128e1" z3="-1.712078328283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.014881785285e1" y3="1.432339365098e1" z3="-1.883744415761e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.703448310727e1" y3="1.412691990986e1" z3="-1.840428754405e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.881873458166e-1" y3="9.834591824119e0" z3="-1.243104669388e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890610053915e0" y3="9.365338075700e0" z3="-1.325796633461e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378533847830e1" y3="9.836430447418e0" z3="-1.238882849125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.691365021376e0" y3="8.258038525101e0" z3="-1.414932317095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.058951937809e1" y3="8.355427859607e0" z3="-1.375183679508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788637705146e1" y3="7.024239525984e0" z3="-1.199712945468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.761992062913e0" y3="2.613058272559e0" z3="-1.239124965624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.656227257605e0" y3="2.579194760967e0" z3="-1.290977910285e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373253102452e1" y3="2.929627037591e0" z3="-1.459496901789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.854646740218e0" y3="1.314586030116e0" z3="-1.442629526894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.321339550138e0" y3="1.226086212202e0" z3="-1.543048162593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.666762462919e1" y3="5.031864934597e-1" z3="-1.206915558248e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1014,-.0497,.0577;-1.1586,.6683,.0379;-1.1649,2.0667,-.0418;.0665,2.8021,.2735;2.5669,-.0633,.2924;1.3316,.6865,.1025;1.3127,2.1214,.2632;2.554,2.832,.2582;4.9789,.0157,.0087;3.7943,.6902,.2137;3.7361,2.0972,.2797;4.9034,2.85,.0408;7.4072,-.014,.0268;6.1828,.6664,.0459;6.209,2.1019,-.0233;7.4173,2.8104,.3444;9.9047,-.0795,.297;8.664,.6844,.0479;8.6398,2.1229,.3284;9.8703,2.8062,.1908;12.3098,.0025,.0363;11.0878,.6445,.2351;11.0828,2.0868,.313;12.23,2.815,.3366;14.7162,.0202,.0273;13.5007,.7006,.0664;13.5118,2.1473,.0628;14.7657,2.8545,.2569;17.3187,.0309,-.0471;15.8906,.8013,-.0342;16.0067,2.1587,.3501;17.1519,2.9129,.2128;19.7139,.059,.0226;18.513,.7511,.1984;18.3897,2.1322,.2932;19.6277,2.8153,.0441;.0482,4.2184,.1093;-1.2231,4.9733,.1076;-1.2392,6.4318,.0818;-.0056,7.1463,.074;2.4783,4.2315,.0538;1.2567,4.9694,-.0167;1.2436,6.3918,.0473;2.4243,7.1141,.2643;4.9334,4.2497,.1905;3.7162,4.9478,.1358;3.6868,6.369,.2843;4.9499,7.1452,.2807;7.4238,4.2376,.1435;6.1216,4.9827,.1455;6.1467,6.4312,.1097;7.3921,7.1128,.0921;9.8417,4.2189,.0331;8.6443,4.9433,-.0196;8.5837,6.3796,.0632;9.8159,7.0496,.2873;12.2412,4.2293,.2004;11.0397,4.9071,.1005;11.0604,6.3422,.2528;12.3227,7.1532,.2187;14.7419,4.3221,.1907;13.492,5.01,.2146;13.5205,6.4299,.1059;14.7479,7.1399,.0703;17.2181,4.3144,.0019;15.9563,5.0241,.0087;15.937,6.3702,.0283;17.13,7.1533,-.0357;19.6385,4.3308,.1967;18.3905,5.0052,.1283;18.4609,6.3831,-.1146;19.7068,7.1446,.2518;.013,8.5151,.273;-1.2377,9.2486,.2959;-1.2684,10.6996,.1862;-.0561,11.4264,.2608;2.4617,8.5601,.0342;1.1829,9.2156,-.1508;1.2057,10.6781,.0673;2.4831,11.3703,.1039;4.8876,8.5396,.0013;3.6754,9.2976,.2611;3.6604,10.6537,.084;4.8955,11.3807,.0726;7.4292,8.4978,.2421;6.1914,9.2828,-.1517;6.0975,10.7137,.2592;7.3683,11.3964,.2431;9.9067,8.4879,-.0821;8.6554,9.2613,.135;8.6549,10.6086,.1816;9.8569,11.3564,.1173;12.3267,8.5326,.2155;11.1443,9.2475,.1968;11.0914,10.6782,.0813;12.2608,11.3685,.0311;14.7652,8.5538,.2526;13.5745,9.2173,-.0432;13.5565,10.705,.0413;14.7779,11.4407,.2391;17.1983,8.6537,.3379;15.9972,9.2796,.3138;16.0043,10.703,.1879;17.222,11.3883,.0775;19.6602,8.5737,.2587;18.4555,9.29,.1754;18.4137,10.6861,.0046;19.6404,11.3886,.0001;-.031,12.8079,.1234;-1.235,13.5327,.041;-1.2281,14.8933,.1249;-.0232,15.5943,-.0416;2.4314,12.7724,.1823;1.1953,13.5241,.1303;1.2296,14.891,.1073;2.4086,15.5806,.2209;4.9265,12.779,.0236;3.697,13.4879,.2051;3.6783,14.9134,.3541;4.9011,15.5843,.3225;7.3602,12.8283,.0917;6.1249,13.5308,.0051;6.1422,14.9044,.1971;7.3767,15.5882,.2953;9.8327,12.7672,.1981;8.5911,13.5288,.2249;8.5763,14.9224,.3198;9.8124,15.5853,.2431;12.3202,12.7953,.0272;11.0696,13.4881,.1969;11.0734,14.9223,.3221;12.3003,15.5835,.2903;14.7337,12.8411,.0959;13.5281,13.5319,.0032;13.5245,14.9061,.1863;14.7354,15.6018,.308;17.2068,12.7705,.178;15.9741,13.5226,.1543;15.9502,14.9187,.2907;17.1754,15.607,.2684;19.6668,12.7711,.0449;18.4437,13.4735,.2304;18.4375,14.9101,.3185;19.6684,15.5739,.2945;.0243,16.9983,.1203;-1.2358,17.7154,.2589;-1.2159,19.1624,.071;.0211,19.8324,-.0177;2.454,16.9971,.0712;1.2712,17.6993,.0112;1.2356,19.1038,-.0329;2.496,19.7957,.0511;4.8555,16.9944,.2503;3.6544,17.7091,.0586;3.71,19.0997,-.0501;4.9058,19.8381,-.044;7.4063,17.0078,.1789;6.1347,17.7119,.2052;6.1559,19.1412,.0387;7.3887,19.8394,-.0447;9.8222,16.9911,.0475;8.643,17.6869,.0089;8.6195,19.0828,-.0495;9.8377,19.7827,.0591;12.253,17.0073,.1609;11.0092,17.6792,-.0021;11.0626,19.0873,-.0572;12.3016,19.8337,-.0478;14.7789,17.0206,.2432;13.5258,17.7117,.2069;13.5402,19.1342,.0347;14.7594,19.8728,-.0542;17.1768,17.0186,.0594;15.9964,17.716,.0566;15.991,19.1274,-.0409;17.2067,19.8578,.0277;19.6071,16.9983,.2238;18.3968,17.7319,.0062;18.4582,19.1733,-.0238;19.6728,19.8859,-.0138;-.3129,16.2521,-1.6736;6.4238,16.9211,-1.9172;13.0562,16.8431,-1.9228;2.1125,14.3851,-1.7121;10.1488,14.3234,-1.8837;17.0345,14.1269,-1.8404;.8882,9.8346,-1.2431;6.8906,9.3653,-1.3258;13.7853,9.8364,-1.2389;3.6914,8.258,-1.4149;10.5895,8.3554,-1.3752;17.8864,7.0242,-1.1997;-1.762,2.6131,-1.2391;5.6562,2.5792,-1.291;13.7325,2.9296,-1.4595;1.8546,1.3146,-1.4426;9.3213,1.2261,-1.543;16.6676,.5032,-1.2069;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="31">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.014345862204e-1" y3="-4.970700128954e-2" z3="5.765569648480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158590600936e0" y3="6.682712202434e-1" z3="3.785147504442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164909578451e0" y3="2.066656513773e0" z3="-4.182919023748e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.647913896671e-2" y3="2.802149474326e0" z3="2.735247654901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.566865225367e0" y3="-6.333164346474e-2" z3="2.924360200449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.331558449988e0" y3="6.864938818092e-1" z3="1.025303568193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.312686561086e0" y3="2.121420741848e0" z3="2.631731694295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.554007348823e0" y3="2.831960602137e0" z3="2.582366672153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.978873834339e0" y3="1.570319357757e-2" z3="8.657576837458e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.794333926188e0" y3="6.901599377795e-1" z3="2.136967368008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.736113519763e0" y3="2.097164171423e0" z3="2.797108335303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903366269121e0" y3="2.850001857312e0" z3="4.077012160727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407188181099e0" y3="-1.396180416456e-2" z3="2.681626790830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182836160877e0" y3="6.664211172293e-1" z3="4.594095711365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209044455670e0" y3="2.101949278225e0" z3="-2.334772366153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417267472918e0" y3="2.810432866973e0" z3="3.444346632024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.904709209059e0" y3="-7.951798975496e-2" z3="2.970213040607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663972710493e0" y3="6.844056758221e-1" z3="4.794666734471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639794301788e0" y3="2.122922352635e0" z3="3.283581560069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870328755055e0" y3="2.806239957831e0" z3="1.908491890144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230984606170e1" y3="2.519610494301e-3" z3="3.629623271755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108780178909e1" y3="6.444601492787e-1" z3="2.351084092224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108281815189e1" y3="2.086790644254e0" z3="3.129866643819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223000033298e1" y3="2.815020091851e0" z3="3.366172504122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471619347015e1" y3="2.021095061239e-2" z3="2.729569225440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350071466772e1" y3="7.005517509302e-1" z3="6.636390912293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351182378920e1" y3="2.147293947382e0" z3="6.282819651053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476573265626e1" y3="2.854539251277e0" z3="2.568663668774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.731872997776e1" y3="3.087236511250e-2" z3="-4.706836682373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.589060622443e1" y3="8.013215783403e-1" z3="-3.422452916735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600669542410e1" y3="2.158657218716e0" z3="3.501023459865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715192182639e1" y3="2.912860522511e0" z3="2.128292144379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971387015273e1" y3="5.899178520342e-2" z3="2.263284426364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851300449980e1" y3="7.510983829716e-1" z3="1.983848983796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838970266704e1" y3="2.132228153425e0" z3="2.931577077084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962769345768e1" y3="2.815328526859e0" z3="4.405341897117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.824641553212e-2" y3="4.218399192345e0" z3="1.092541927458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223133768993e0" y3="4.973262106179e0" z3="1.075977046395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239192048596e0" y3="6.431832239939e0" z3="8.180287775989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.599811903525e-3" y3="7.146283426289e0" z3="7.399896327617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478345691314e0" y3="4.231535201385e0" z3="5.378058482872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256722537413e0" y3="4.969389741068e0" z3="-1.673267833900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243595795765e0" y3="6.391783923155e0" z3="4.728518755625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.424318441261e0" y3="7.114072830885e0" z3="2.642748224691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933359745854e0" y3="4.249720882058e0" z3="1.905404633045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716155466611e0" y3="4.947813322473e0" z3="1.358334563114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686781236265e0" y3="6.369035510702e0" z3="2.842992173701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949907956818e0" y3="7.145153697166e0" z3="2.806644479174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423807826565e0" y3="4.237599553096e0" z3="1.434511169998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121641633433e0" y3="4.982686654416e0" z3="1.455296748695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146719308412e0" y3="6.431174906088e0" z3="1.097256052265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392109169146e0" y3="7.112770548561e0" z3="9.212201986382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841652318839e0" y3="4.218937740259e0" z3="3.310511264877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644294138922e0" y3="4.943260979730e0" z3="-1.957695103386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583707097620e0" y3="6.379583791254e0" z3="6.320723902620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815945713758e0" y3="7.049605645158e0" z3="2.872855732350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224122250287e1" y3="4.229252910793e0" z3="2.004191388625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103966839836e1" y3="4.907092756261e0" z3="1.004888917545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106036573354e1" y3="6.342240835865e0" z3="2.527810906958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232270859498e1" y3="7.153222906550e0" z3="2.186831448035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474189520135e1" y3="4.322062542930e0" z3="1.906584916740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349203439421e1" y3="5.010038156055e0" z3="2.145647895752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352047438279e1" y3="6.429852618630e0" z3="1.058705504427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474788467103e1" y3="7.139881810621e0" z3="7.026566651907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721806945662e1" y3="4.314438663985e0" z3="1.933535338435e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595632781742e1" y3="5.024107882531e0" z3="8.675887961758e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593702865208e1" y3="6.370151376642e0" z3="2.827671935068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713001166136e1" y3="7.153342166390e0" z3="-3.572804096005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963847133375e1" y3="4.330819127015e0" z3="1.967419859438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839054035992e1" y3="5.005234061132e0" z3="1.283290144201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846089692879e1" y3="6.383120609910e0" z3="-1.146233659649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970681377366e1" y3="7.144627001743e0" z3="2.518394611806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.299992657499e-2" y3="8.515053398428e0" z3="2.730169039530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237674099386e0" y3="9.248622320774e0" z3="2.958503794347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268441563161e0" y3="1.069961077622e1" z3="1.862258475012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.607772604084e-2" y3="1.142643157177e1" z3="2.607572314529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461721373255e0" y3="8.560085519586e0" z3="3.421032031881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.182906842712e0" y3="9.215553410231e0" z3="-1.508300456763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.205652200618e0" y3="1.067813479361e1" z3="6.734214845183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483143707349e0" y3="1.137029272181e1" z3="1.039424814283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887630584495e0" y3="8.539635850837e0" z3="1.275785960129e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.675371616611e0" y3="9.297648552966e0" z3="2.611043166711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.660385526710e0" y3="1.065369774160e1" z3="8.395888845196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895539967418e0" y3="1.138068836836e1" z3="7.262433093475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429219539109e0" y3="8.497773613524e0" z3="2.421401208026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191431868230e0" y3="9.282759203404e0" z3="-1.516871966588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.097472360510e0" y3="1.071369232335e1" z3="2.592101877064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368329549554e0" y3="1.139636376004e1" z3="2.430680864750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.906652025960e0" y3="8.487871232488e0" z3="-8.206099326801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655443138395e0" y3="9.261259983319e0" z3="1.349954763479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654893652960e0" y3="1.060859395704e1" z3="1.816235540674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856882057870e0" y3="1.135644526239e1" z3="1.172679993898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232673417312e1" y3="8.532622510865e0" z3="2.155447395910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.114432024702e1" y3="9.247497574633e0" z3="1.968075887438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109144728999e1" y3="1.067819864793e1" z3="8.131817427649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226084833126e1" y3="1.136853523133e1" z3="3.109608305778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476522386787e1" y3="8.553756840132e0" z3="2.525766235315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357450771527e1" y3="9.217296394200e0" z3="-4.318870956137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355650292960e1" y3="1.070500560061e1" z3="4.127892496759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477793750104e1" y3="1.144074447753e1" z3="2.390792528964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719827563752e1" y3="8.653697807309e0" z3="3.378594240381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599721419484e1" y3="9.279552726628e0" z3="3.137801041498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600428673151e1" y3="1.070301757990e1" z3="1.879009919842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722202434617e1" y3="1.138827559814e1" z3="7.753665560820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966017270549e1" y3="8.573705468963e0" z3="2.587292921033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845551618427e1" y3="9.290033355202e0" z3="1.754037030731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841374758587e1" y3="1.068613161293e1" z3="4.636744331265e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964037143981e1" y3="1.138863113679e1" z3="7.266379262788e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.096078040604e-2" y3="1.280787241354e1" z3="1.233593085002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235013224579e0" y3="1.353270885602e1" z3="4.098578716634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228100714901e0" y3="1.489325430277e1" z3="1.248525558177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.323477730528e-2" y3="1.559427338788e1" z3="-4.158148024380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.431413467811e0" y3="1.277239717920e1" z3="1.822758405751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.195303500221e0" y3="1.352409777538e1" z3="1.303177569814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229574396156e0" y3="1.489102855114e1" z3="1.072893281463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.408582241036e0" y3="1.558057682503e1" z3="2.209206688837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926535612684e0" y3="1.277896180182e1" z3="2.358863957602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697041012473e0" y3="1.348792806101e1" z3="2.050858099657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678338506904e0" y3="1.491342609673e1" z3="3.540589162988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901070620067e0" y3="1.558434441358e1" z3="3.225249379024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360188070739e0" y3="1.282827940344e1" z3="9.174804069109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124886496882e0" y3="1.353081114668e1" z3="5.131246932613e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142166959551e0" y3="1.490442612548e1" z3="1.970800849377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376659570013e0" y3="1.558816308036e1" z3="2.953143400853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832736400783e0" y3="1.276716600936e1" z3="1.980989554550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591110991871e0" y3="1.352878417025e1" z3="2.248586003144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.576256200949e0" y3="1.492240047501e1" z3="3.198348917326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812417580776e0" y3="1.558525993639e1" z3="2.431168268194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232017047298e1" y3="1.279534345982e1" z3="2.719509791869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106963851232e1" y3="1.348810857798e1" z3="1.969337306893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107340809013e1" y3="1.492227934682e1" z3="3.221107991439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230029274269e1" y3="1.558353427313e1" z3="2.902646406638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473374846493e1" y3="1.284114504573e1" z3="9.587196066858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352812537788e1" y3="1.353191082269e1" z3="3.170425439133e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352454986384e1" y3="1.490610140078e1" z3="1.862824209759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473541021146e1" y3="1.560181339775e1" z3="3.080295265039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720678409678e1" y3="1.277045247247e1" z3="1.779619286634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597409225081e1" y3="1.352256604064e1" z3="1.543129551352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595017895549e1" y3="1.491868202607e1" z3="2.906713865154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717538700089e1" y3="1.560695346801e1" z3="2.684428385271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966675808047e1" y3="1.277111715157e1" z3="4.493458008011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844373633864e1" y3="1.347349364476e1" z3="2.303566182680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843746633959e1" y3="1.491006341415e1" z3="3.185199049648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966835167157e1" y3="1.557393452969e1" z3="2.944829563864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.430969689383e-2" y3="1.699830691425e1" z3="1.203456312355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235849993351e0" y3="1.771542832962e1" z3="2.589074324450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215854184600e0" y3="1.916237599382e1" z3="7.097736701740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.111130532294e-2" y3="1.983238164448e1" z3="-1.771660358179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453976600085e0" y3="1.699707058633e1" z3="7.121602202142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271199151386e0" y3="1.769927453355e1" z3="1.118619079880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235582741736e0" y3="1.910381874513e1" z3="-3.286246817140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495960751897e0" y3="1.979573720200e1" z3="5.108231824383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.855527932307e0" y3="1.699441783084e1" z3="2.502531495118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.654427301304e0" y3="1.770907422094e1" z3="5.856478782314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709971199653e0" y3="1.909970417926e1" z3="-5.005211309683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905831220029e0" y3="1.983809241299e1" z3="-4.399376907144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406321894166e0" y3="1.700782260638e1" z3="1.789007335664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134657397126e0" y3="1.771187125497e1" z3="2.051763649164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155867078017e0" y3="1.914121303787e1" z3="3.865295267434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388719959697e0" y3="1.983943617995e1" z3="-4.471618308935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822243170534e0" y3="1.699111373066e1" z3="4.747451079642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643015757818e0" y3="1.768691802254e1" z3="8.932872662474e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619504458948e0" y3="1.908276499994e1" z3="-4.947042185755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837719303573e0" y3="1.978273577371e1" z3="5.913041829000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225302901915e1" y3="1.700726668976e1" z3="1.609494230236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.100922742807e1" y3="1.767921308025e1" z3="-2.058903808273e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106260191969e1" y3="1.908727898811e1" z3="-5.719504968943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230164943023e1" y3="1.983374868120e1" z3="-4.781408350721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477891962491e1" y3="1.702058895944e1" z3="2.432014492300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352579450613e1" y3="1.771171680172e1" z3="2.068658213380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354023393792e1" y3="1.913416473051e1" z3="3.470566131123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475944026141e1" y3="1.987278116276e1" z3="-5.424891757022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717684020454e1" y3="1.701862790797e1" z3="5.936501046618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599636715306e1" y3="1.771604622383e1" z3="5.661810374794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599096733183e1" y3="1.912742865611e1" z3="-4.090314837480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720665424639e1" y3="1.985777431069e1" z3="2.769003873054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960712069215e1" y3="1.699826333358e1" z3="2.237887412896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839681500930e1" y3="1.773192543806e1" z3="6.201835197223e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845817069628e1" y3="1.917329066145e1" z3="-2.375255323609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967276215336e1" y3="1.988594010088e1" z3="-1.378208377404e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.128647038583e-1" y3="1.625209548199e1" z3="-1.673602640758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.423836859380e0" y3="1.692106282095e1" z3="-1.917227893580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305621174776e1" y3="1.684314860774e1" z3="-1.922840831933e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.112462070085e0" y3="1.438509087128e1" z3="-1.712078328283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.014881785285e1" y3="1.432339365098e1" z3="-1.883744415761e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.703448310727e1" y3="1.412691990986e1" z3="-1.840428754405e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.881873458166e-1" y3="9.834591824119e0" z3="-1.243104669388e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890610053915e0" y3="9.365338075700e0" z3="-1.325796633461e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378533847830e1" y3="9.836430447418e0" z3="-1.238882849125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.691365021376e0" y3="8.258038525101e0" z3="-1.414932317095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.058951937809e1" y3="8.355427859607e0" z3="-1.375183679508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788637705146e1" y3="7.024239525984e0" z3="-1.199712945468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.761992062913e0" y3="2.613058272559e0" z3="-1.239124965624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.656227257605e0" y3="2.579194760967e0" z3="-1.290977910285e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373253102452e1" y3="2.929627037591e0" z3="-1.459496901789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.854646740218e0" y3="1.314586030116e0" z3="-1.442629526894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.321339550138e0" y3="1.226086212202e0" z3="-1.543048162593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.666762462919e1" y3="5.031864934597e-1" z3="-1.206915558248e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1014,-.0497,.0577;-1.1586,.6683,.0379;-1.1649,2.0667,-.0418;.0665,2.8021,.2735;2.5669,-.0633,.2924;1.3316,.6865,.1025;1.3127,2.1214,.2632;2.554,2.832,.2582;4.9789,.0157,.0087;3.7943,.6902,.2137;3.7361,2.0972,.2797;4.9034,2.85,.0408;7.4072,-.014,.0268;6.1828,.6664,.0459;6.209,2.1019,-.0233;7.4173,2.8104,.3444;9.9047,-.0795,.297;8.664,.6844,.0479;8.6398,2.1229,.3284;9.8703,2.8062,.1908;12.3098,.0025,.0363;11.0878,.6445,.2351;11.0828,2.0868,.313;12.23,2.815,.3366;14.7162,.0202,.0273;13.5007,.7006,.0664;13.5118,2.1473,.0628;14.7657,2.8545,.2569;17.3187,.0309,-.0471;15.8906,.8013,-.0342;16.0067,2.1587,.3501;17.1519,2.9129,.2128;19.7139,.059,.0226;18.513,.7511,.1984;18.3897,2.1322,.2932;19.6277,2.8153,.0441;.0482,4.2184,.1093;-1.2231,4.9733,.1076;-1.2392,6.4318,.0818;-.0056,7.1463,.074;2.4783,4.2315,.0538;1.2567,4.9694,-.0167;1.2436,6.3918,.0473;2.4243,7.1141,.2643;4.9334,4.2497,.1905;3.7162,4.9478,.1358;3.6868,6.369,.2843;4.9499,7.1452,.2807;7.4238,4.2376,.1435;6.1216,4.9827,.1455;6.1467,6.4312,.1097;7.3921,7.1128,.0921;9.8417,4.2189,.0331;8.6443,4.9433,-.0196;8.5837,6.3796,.0632;9.8159,7.0496,.2873;12.2412,4.2293,.2004;11.0397,4.9071,.1005;11.0604,6.3422,.2528;12.3227,7.1532,.2187;14.7419,4.3221,.1907;13.492,5.01,.2146;13.5205,6.4299,.1059;14.7479,7.1399,.0703;17.2181,4.3144,.0019;15.9563,5.0241,.0087;15.937,6.3702,.0283;17.13,7.1533,-.0357;19.6385,4.3308,.1967;18.3905,5.0052,.1283;18.4609,6.3831,-.1146;19.7068,7.1446,.2518;.013,8.5151,.273;-1.2377,9.2486,.2959;-1.2684,10.6996,.1862;-.0561,11.4264,.2608;2.4617,8.5601,.0342;1.1829,9.2156,-.1508;1.2057,10.6781,.0673;2.4831,11.3703,.1039;4.8876,8.5396,.0013;3.6754,9.2976,.2611;3.6604,10.6537,.084;4.8955,11.3807,.0726;7.4292,8.4978,.2421;6.1914,9.2828,-.1517;6.0975,10.7137,.2592;7.3683,11.3964,.2431;9.9067,8.4879,-.0821;8.6554,9.2613,.135;8.6549,10.6086,.1816;9.8569,11.3564,.1173;12.3267,8.5326,.2155;11.1443,9.2475,.1968;11.0914,10.6782,.0813;12.2608,11.3685,.0311;14.7652,8.5538,.2526;13.5745,9.2173,-.0432;13.5565,10.705,.0413;14.7779,11.4407,.2391;17.1983,8.6537,.3379;15.9972,9.2796,.3138;16.0043,10.703,.1879;17.222,11.3883,.0775;19.6602,8.5737,.2587;18.4555,9.29,.1754;18.4137,10.6861,.0046;19.6404,11.3886,.0001;-.031,12.8079,.1234;-1.235,13.5327,.041;-1.2281,14.8933,.1249;-.0232,15.5943,-.0416;2.4314,12.7724,.1823;1.1953,13.5241,.1303;1.2296,14.891,.1073;2.4086,15.5806,.2209;4.9265,12.779,.0236;3.697,13.4879,.2051;3.6783,14.9134,.3541;4.9011,15.5843,.3225;7.3602,12.8283,.0917;6.1249,13.5308,.0051;6.1422,14.9044,.1971;7.3767,15.5882,.2953;9.8327,12.7672,.1981;8.5911,13.5288,.2249;8.5763,14.9224,.3198;9.8124,15.5853,.2431;12.3202,12.7953,.0272;11.0696,13.4881,.1969;11.0734,14.9223,.3221;12.3003,15.5835,.2903;14.7337,12.8411,.0959;13.5281,13.5319,.0032;13.5245,14.9061,.1863;14.7354,15.6018,.308;17.2068,12.7705,.178;15.9741,13.5226,.1543;15.9502,14.9187,.2907;17.1754,15.607,.2684;19.6668,12.7711,.0449;18.4437,13.4735,.2304;18.4375,14.9101,.3185;19.6684,15.5739,.2945;.0243,16.9983,.1203;-1.2358,17.7154,.2589;-1.2159,19.1624,.071;.0211,19.8324,-.0177;2.454,16.9971,.0712;1.2712,17.6993,.0112;1.2356,19.1038,-.0329;2.496,19.7957,.0511;4.8555,16.9944,.2503;3.6544,17.7091,.0586;3.71,19.0997,-.0501;4.9058,19.8381,-.044;7.4063,17.0078,.1789;6.1347,17.7119,.2052;6.1559,19.1412,.0387;7.3887,19.8394,-.0447;9.8222,16.9911,.0475;8.643,17.6869,.0089;8.6195,19.0828,-.0495;9.8377,19.7827,.0591;12.253,17.0073,.1609;11.0092,17.6792,-.0021;11.0626,19.0873,-.0572;12.3016,19.8337,-.0478;14.7789,17.0206,.2432;13.5258,17.7117,.2069;13.5402,19.1342,.0347;14.7594,19.8728,-.0542;17.1768,17.0186,.0594;15.9964,17.716,.0566;15.991,19.1274,-.0409;17.2067,19.8578,.0277;19.6071,16.9983,.2238;18.3968,17.7319,.0062;18.4582,19.1733,-.0238;19.6728,19.8859,-.0138;-.3129,16.2521,-1.6736;6.4238,16.9211,-1.9172;13.0562,16.8431,-1.9228;2.1125,14.3851,-1.7121;10.1488,14.3234,-1.8837;17.0345,14.1269,-1.8404;.8882,9.8346,-1.2431;6.8906,9.3653,-1.3258;13.7853,9.8364,-1.2389;3.6914,8.258,-1.4149;10.5895,8.3554,-1.3752;17.8864,7.0242,-1.1997;-1.762,2.6131,-1.2391;5.6562,2.5792,-1.291;13.7325,2.9296,-1.4595;1.8546,1.3146,-1.4426;9.3213,1.2261,-1.543;16.6676,.5032,-1.2069;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.4179164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5714134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2978904</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38412.7093562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35550.8105004</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6863130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.3761530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0592904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4127769</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2842359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.9184788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3008612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.9337836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.9958906</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2106227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.0140320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.0470222</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2700228</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.4172342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.1869103</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2551043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.4117087</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.1818398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2552668</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6385376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7708576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3077762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.1026865</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6211329</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2662417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0522338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.5405642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2827898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.2334905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4204503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3181174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9255039</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3474514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3716785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6562771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3218223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3926759</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6068041</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2243844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3480631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.2179626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0408024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2643981</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8121569</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9721656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2616193</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.4301904</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8828330</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3426808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5352989</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8497382</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3048425</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2876500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7931141</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3527361</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3848257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7191660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3600555</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8686088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6244823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3715932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.8201969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4945938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2607409</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2961733</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4314739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2236705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.9887812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3949541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3683769</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3498669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3255084</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2937747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0120407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3161827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3367175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7993720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2336851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3685634</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.9063482</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1033611</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4152160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.7857994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0482790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3081505</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2883556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9847656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2761425</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9523976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0223576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3095015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8618006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9473401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3245335</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7746527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8683291</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3341880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7674676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8557411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3674553</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4384717</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7486800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4023651</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.2449237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7069087</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3165090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1608669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6369870</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2881150</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.5754530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6591165</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3184407</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4636441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6308639</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3170803</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6021448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5526151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3338695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4917552</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5482717</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3719246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2159892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4596060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3967431</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.9154925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4258697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3191969</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0734338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3606327</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2967864</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6202257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3973283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2961537</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4855479</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3480277</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3310989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4464786</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2940683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3422994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4647782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3089686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3739201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0359761</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2232724</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3907590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.5873092</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1985223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3165420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0088317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1389299</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3022846</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6414035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1636502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3163042</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3900832</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1412087</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3177228</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3687490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0961001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3376245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3742045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1023252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3795653</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8860371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0314410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3871425</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3902508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0125361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3159067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0070475</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9550306</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3076610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2090294</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9968985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2884642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7564707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9476899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3378576</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2456142</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9214957</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3470648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2962455</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9504441</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3796841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7512326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8793401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3819287</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1052736</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8648140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3115456</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9162530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8131892</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3112546</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7806912</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8358398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3162457</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1237008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8177035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3149920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2334983</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8004586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3378964</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2773473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8114308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3862513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6748204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7511980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3821834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1058179</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7411835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9268170</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6887118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3150976</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7441317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7352409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.0526504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6912072</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3429251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1149588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6788262</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3505832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1279304</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7211577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3823426</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5470442</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6602165</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3766247</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7165365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6505795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3074880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8185172</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6042845</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3181172</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.1532358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6197497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3210083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7914177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6075961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3090003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1542443</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6132253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3367510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2323655</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6254796</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3919371</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5509806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5698994</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3804971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9988883</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5656381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8499044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5163897</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3207469</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3732122</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5662243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2913482</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.2298741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5406941</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3454973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0134871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5248650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3542479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9121247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5810640</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3818439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3387366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5287811</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3712306</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3847495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5196138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3044458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6605335</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4789027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3222417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.6701094</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4816221</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3286477</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5736257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4745770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3013382</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0831854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4982022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3382433</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1990905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5129000</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3951151</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4813956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4579675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3792454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9659433</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4576433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3143973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8032892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4114572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3233743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1961024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4627320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2995575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.0476630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4545377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3443980</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9327735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4328248</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3576468</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7574994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4985677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3806254</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1262082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4510659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3643419</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1974548</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4412663</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3025050</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4777487</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4059407</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3226776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.8520830</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4020394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3313863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5915337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3967134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2978768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0311682</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4260032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3404520</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1706054</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4459877</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3960585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4250476</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3904856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3774536</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8608279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3933650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3139235</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7632628</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3491391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3230687</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1159026</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4011042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3030321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8859589</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4018018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3445136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8914647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3779939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3600739</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6658653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4474657</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3807648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9959403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4028116</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3602790</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0819618</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3930623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3011614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3865482</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3603213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3224976</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.9760943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3529645</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3340761</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5725834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3500524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2945764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0034205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3824848</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3425564</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1593594</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4051271</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3975206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3865338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3486454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3762406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7896811</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3545020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3132807</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7565232</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3103835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3233957</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0489079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3634480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3069210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7666704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3718722</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3441132</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8638675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3453704</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3616604</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5842639</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4172208</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3813110</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8906732</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3750759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3572346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0176322</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3655107</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3003646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3236194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3335677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3225781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.0019065</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3251847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3339735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5542197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3226840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2931852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9861033</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3575223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3440153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1483543</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3819025</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3985794</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3598188</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3244035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3756935</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7151923</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3325138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3129298</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7420270</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2883108</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3241074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0042136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3418276</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3098932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7245463</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3550250</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3441928</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8474468</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3266021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3621473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5186790</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4000265</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3819825</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8254843</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3596544</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3557753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9781512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3502833</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3002874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2875318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3186023</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3230208</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.0256199</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3095145</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3346411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4811090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3075571</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2922472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9721072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3451651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3454735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1196124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3705391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3989905</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3403711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3119868</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3753764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6576243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3214545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130720</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7222348</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2774278</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3249565</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9768585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3310871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3121951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7042226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3470164</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3441017</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8363371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3173359</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3622413</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4683289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3919985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3821393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7738021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3527403</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3544346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9453027</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3435177</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3004706</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2574956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3120633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3231949</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.0820034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3015507</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3376001</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4037008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3014986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2909848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9600343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3408534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3471454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0878602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3666615</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3989379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3261165</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3072895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3749282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6225563</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3174722</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3134376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6995366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2738685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3252373</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9603485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3272775</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3139916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6706880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3449179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3437101</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8288326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3142891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3625085</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4295417</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3899952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3819146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7288459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3513844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3529759</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9147043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3419435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3006123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2270949</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3109353</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3228169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.1678979</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2984312</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3420840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3471013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3014346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2891531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9508103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3409776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3490122</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0661450</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3673341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3988403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3163251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3064888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3744333</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6079123</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3173546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3139646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6769937</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2741990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3249538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9497829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3273217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3155087</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6266967</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3464577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3430412</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8246905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3147391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3628547</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3981678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3910268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3816815</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6939021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3529198</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3517443</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8911865</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3432541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3007837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1954231</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3124972</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3220220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.2652101</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2977714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3471671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3019263</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3046983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2870820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9435940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3437269</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3510943</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0484970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3701516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3987364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3094318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3079985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3739117</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6050227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3193438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3146438</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6543590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2765944</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3243224</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.240448</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.952169993701e0 1.196747133236e0 -4.380039498068e-1 2.002428950641e0 -1.975478246562e0 3.503326280795e-1 8.212961992937e-1 3.267848049038e0 3.719909348918e-2 3.212320228287e-1 1.381901033629e0 -6.207333255368e-1 3.057641564874e-1 -1.886751165498e-1 -8.580606273935e-1 1.781651912715e0 3.216661295496e-2 -2.105905689997e0 -5.841054003898e-1 1.111394065436e-2 -9.554122053036e-1 -9.808933649841e-1 -2.143789983843e-1 3.438342478739e-1 -7.964148442193e-1 -3.012390907103e0 2.056154906869e-1 -2.780894323597e0 -3.752050734532e-1 6.976751018622e-1 -6.766877773573e-1 4.492085648487e-1 -1.465221749463e-1 2.428030873609e0 -1.390537543919e0 -1.408774623359e0 -6.492902165088e-1 -8.387414005024e-1 -5.232039048045e-1 2.147280007966e0 -3.758553656366e-2 7.298964632542e-2 -2.454638892987e-1 1.271070531207e0 -3.966476883206e-1 1.074711953709e0 1.354090941399e0 -7.709957912019e-1 -1.530227810071e0 -2.437751625647e-1 -1.238519159955e0 
1.878385978297e0 1.218337161206e0 -1.647933571184e0 -7.683729990299e-1 -2.130605539720e-1 -4.582293141250e-1 -7.488572010619e-1 6.966074241023e-1 5.387474903006e-1 -8.356541720934e-1 -2.435092375413e0 2.619520041242e-1 -2.106417467662e-1 8.593046086924e-1 3.907437670379e-1 -1.082796303233e0 -3.067155103100e-1 -5.665989875047e-2 2.216332353264e0 7.852620178467e-1 -4.351416423215e-1 -1.368712116137e0 -1.111150201051e0 7.544061324896e-2 1.442081050395e0 1.873713099052e-1 -2.567923467682e-1 -6.207318697601e-1 1.943812647853e0 -1.847820242451e0 -1.296569316052e-1 1.537360989219e0 -4.295069785224e-1 -3.157404514902e0 -1.061621578449e0 -2.635728541880e-1 3.941363305646e0 -1.341859619950e0 -5.554848482070e-1 -2.892375296253e0 2.087880052365e0 -6.335108170065e-1 2.864842141776e0 -1.948250461547e0 5.991181570341e-1 3.839736048207e-1 -2.466393470149e0 4.609470809596e-1 -7.852150819836e-1 1.314576063228e0 3.031422433458e-1 8.035675684407e-3 5.217685107660e-1 -1.117874071347e0 8.958977062124e-1 2.972692031367e0 
-4.436751437021e-1 -1.548238129600e0 1.846458066528e-1 9.004078731357e-2 9.271993980861e-2 -4.633908023393e-2 -3.647549406094e-2 1.667809009355e0 -8.288479463789e-1 8.905816616380e-1 1.751799094134e-1 -1.250121737482e0 7.760109433172e-1 6.098141746633e-1 1.094139188652e0 6.206951258445e-1 4.365319760950e-1 -8.808615676433e-1 6.545031828781e-1 -2.043015949244e-1 5.932067249829e-1 2.956063123053e-1 1.388585602602e0 -1.190320615118e0 -3.909645806368e-1 1.289139258211e-1 2.429316164769e0 1.888482449365e-1 -8.528732512852e-1 1.325817893307e0 8.184609850535e-1 7.507803756522e-1 1.351579967349e0 1.547415814687e-1 -1.718441355531e0 -2.549450492573e0 -1.028333897752e-1 -1.646948740335e0 1.861344172871e-1 1.335564928068e-1 2.360537651379e0 -5.327367295260e-1 -2.504331723919e-4 -3.589755084975e-1 -8.625625593517e-1 7.154015913921e-1 -3.510486906501e-1 -9.572184044534e-1 1.764281342017e-1 -4.078544314342e-1 -1.106282038612e0 3.985812864367e-1 -2.011607717258e0 2.315957932304e-1 8.599811664871e-1 1.863911180037e0 
-7.091548183592e-1 4.817980559459e-1 1.529487755514e0 -8.015363653348e-1 -5.348066051361e-1 1.618968242237e0 3.644589275246e-1 6.832643058037e-1 1.361997992842e0 2.556325393642e0 7.369624670816e-1 -6.473328903976e-1 1.267060050084e0 -1.513141063251e-1 -1.996449475554e0 -1.983416320211e0 4.441449332227e-1 -8.973225925908e-1 -1.197759524702e0 9.028323774250e-2 1.125247722087e-1 -3.267318147844e-1 -4.325664800210e-1 -2.766120519994e-1 -1.124620114407e0 4.846070039006e-1 4.784499128222e-1 1.068472055766e-2 1.259145723348e0 -2.470177576072e0 -6.226358910758e-1 9.927619704896e-1 4.220227365995e-1 -2.604092333230e0 1.045903824507e-1 -8.294597926496e-1 3.443681489992e0 1.234625765545e-1 1.243719177387e0 2.840914390745e0 1.298868424196e0 7.403256656887e-1 -1.816453536642e0 4.062223905213e-1 2.315448111240e0 -1.724519935439e0 -6.788474341548e-1 1.352787717576e0 3.392615984567e0 1.871064343292e0 -2.053815061302e0 -3.054023554912e-2 -7.103242473952e-1 -2.938916201034e0 -6.410086154464e-1 4.304180157182e-1 
1.780046000498e0 1.020117763831e0 -3.021966587239e-1 1.203638178370e0 -1.349714044071e0 2.791825015650e-1 5.662123327007e-1 -1.021032421929e0 -4.696569407897e-1 2.415404125234e0 -3.035336729320e0 -2.568996868503e-1 7.509528322755e-1 -1.145392372464e0 3.957020080564e0 -8.935802757651e-1 7.947518848405e-1 -8.371047850311e-1 -2.475929714325e0 1.185102960664e0 -1.104528690919e-1 -1.105970513833e0 -5.680854193221e-1 -1.012521053901e0 1.778187719552e-2 -1.015384092814e0 -5.913279882995e-1 1.539052808838e0 1.539747054394e0 6.205231831525e-1 4.039684286089e-1 -4.363852820258e-1 4.643624304573e-1 -3.816345881308e-1 1.629917602833e0 -1.423104107590e0 -2.122889084038e-2 6.479584180985e-1 8.190776909428e-1 2.271865410846e0 1.543355479458e-1 -1.939907024140e-1 -2.921203073513e-1 -4.463817632319e-1 -4.332359424773e-1 1.975022374142e-1 -9.904021083803e-1 -7.081564286189e-2 4.058247578830e-3 -2.059322416451e0 1.849382065615e-1 -1.928733538338e0 3.240575370068e0 3.985490832205e-1 -3.826205042279e-1 6.734315720451e-1 
1.872509593891e-1 8.755522792259e-1 -1.159608942822e0 4.102252383015e-1 -1.792490005244e0 3.911388810826e-1 -1.708558558468e0 -7.953298130651e-1 -1.197923078625e0 2.490672100186e-1 2.470176693743e0 2.144669812322e0 5.178997817310e-2 3.260342218862e0 -2.594491813871e0 5.324126162350e-1 -1.342267828075e0 3.775321445685e-1 1.944261777569e0 4.104091540931e-2 -6.483942046759e-1 -1.436174117103e0 8.179744699672e-1 -3.257569984698e-1 -6.260523829216e-1 1.618571536179e0 -3.980523660368e0 -9.460489994619e-1 -2.209850287867e0 1.255253813491e0 -1.373203568351e-1 -1.768949413620e0 5.306147162605e-1 7.327446329043e-1 -1.237119896311e0 -3.721715754244e-1 8.762807913769e-2 4.833234758260e-1 -2.045231851383e0 -5.365264313803e-3 -2.063786476243e0 -1.765090509217e-2 3.582022169431e-1 1.621327505930e0 -4.110036996395e-1 5.946784773618e-1 6.899605902522e-2 -9.692914646111e-1 3.420042648114e-1 5.880717361940e-1 7.290170411922e-2 -6.312152107903e-3 -7.432965421690e-1 -2.256909729321e0 4.980585922035e-1 -1.598714227412e0 
5.252463585915e-1 5.648948926459e-1 5.974420611946e-1 6.079787459518e-1 -2.596730214325e0 1.182599807200e0 2.844163024022e-1 5.334148888462e-2 1.286664726847e0 -3.696348433077e0 -7.420590922393e-2 -9.852772515919e-1 5.706057992767e-1 -1.929520290756e0 3.639847605186e0 1.863233745086e0 2.433232862234e-1 -1.599020098639e0 1.696461419250e0 4.968214593959e-1 -6.148316760556e-1 -1.439812932701e-1 -1.389560484129e-1 -5.663524012377e-1 -1.671312068889e0 -5.632342207325e-1 -1.810451419851e-1 8.604787285828e-1 -1.312570752240e-1 7.277860794989e-1 -1.371210673451e0 7.458019860643e-1 7.197250410569e-1 -1.500129278557e0 8.009519796536e-1 -5.196817800907e-1 5.807189258547e-1 2.831136772614e-1 -1.061849358526e0 1.345283016248e0 -3.194969653017e-1 -8.640277601099e-2 6.787841384450e-1 -3.067019230634e-2 3.636659579294e-1 -2.004595798817e0 -2.160660747235e-1 1.143979400644e0 -1.303449626025e0 -3.185476416343e-1 1.190778354077e0 8.099285603563e-1 -6.081979005815e-1 -1.955671641176e0 -2.940985487775e-1 4.313621384463e-1 
2.919787945930e-1 -1.504037958950e-1 -4.846163332507e-1 -3.515067719130e-1 -1.593415637439e0 -6.276931558157e-1 -1.075258510225e0 1.292858900937e0 -2.585547155665e-1 1.677485190714e0 -1.331669247106e0 2.795772395506e-1 -7.618923293921e-1 -5.949836128948e-1 7.712565491610e-1 -4.829022062018e-1 2.744462392114e-1 1.523082082335e-1 7.607325193456e-1 1.187807347729e0 -3.696555744928e-1 -1.117721888333e-1 2.122013800530e0 -4.754618637211e-1 4.852746794863e-1 -1.182845355307e0 -3.913661822052e-3 5.409148135596e-1 7.031750608376e-2 -2.179748709290e-1 1.396536550370e0 7.109878579725e-1 -4.112042023421e-1 -8.722358647574e-1 2.572632639952e0 4.518636140333e-1 4.997659869788e-3 6.355344728338e-1 -4.977624983755e-1 -6.640067352750e-1 -1.376718457646e0 -1.774261688264e-1 -1.051759461075e0 1.141511919909e0 -3.718580669449e-1 -1.763904026318e0 1.876998248563e0 -1.729473727014e0 -8.610649653145e-1 8.172173829961e-1 -1.031199259497e0 -8.375191171082e-1 -1.586079481557e0 5.922899064972e-2 7.448829244065e-1 -1.129744413089e-1 
5.833648444569e-1 1.066033395937e-1 -1.192279533106e0 3.721075652122e-1 -2.161950974409e0 1.175320135489e0 2.182873416061e-2 1.216414386671e0 -1.928104008937e-1 4.853204334966e-1 -5.855097296624e-1 1.730750561662e0 1.767594391980e-1 2.322812604692e0 1.056031657213e0 -1.927451657497e-1 1.801596988023e0 -1.172586613313e0 2.723725732836e-1 -3.896974741716e-1 8.936657695037e-1 4.374168478283e-1 2.069247584301e0 3.226801448873e-1 3.475226983665e-1 -1.721971874767e0 -2.654485328044e-1 -8.245359430419e-1 -3.074281360651e-1 -1.545978719692e-1 -1.559394178573e0 -6.635848509578e-1 -2.593186685534e-1 -3.669059928443e-1 1.826389916654e-1 -7.109507676705e-1 5.930469604088e-1 4.262934725904e-1 -1.559570446778e0 4.065241019187e-1 -2.517148453196e0 8.235312129765e-1 5.446189436790e-2 -5.715474899372e-1 1.276756053401e0 3.979188905661e-1 9.511281142811e-1 1.084290723826e0 -7.928553436777e-2 1.779510167649e0 -7.287514521309e-1 -1.123327461018e0 2.662144049081e0 9.890201789507e-1 3.734758906983e-3 4.057966915063e-1 
7.456868362137e-1 4.631277565693e-1 -1.152649161669e-2 -3.436145210575e-1 5.001541634860e-1 -1.449838005983e0 -1.086261834763e-1 5.965237384210e-2 1.936002264078e-1 3.887961460032e-1 -1.589917372780e0 -3.634725872907e-1 3.701857867535e-1 -4.575290391819e-1 -2.610080015562e-1 -8.015378261568e-1 6.719973776199e-1 1.610182219883e0 -1.027197605722e0 5.326805943394e-1 -2.128243021229e0 6.779615786735e-1 2.072700427717e-1 3.345273823691e-1 1.904042572600e0 2.927637143707e-1 9.725935639417e-1 -1.175859061119e0 -3.664811026438e-1 1.944821990225e0 1.612640001079e0 -1.383487682458e-1 1.666592414965e0 4.310083768543e-3 8.336896466279e-1 -1.637877623690e0 -1.118799791433e0 5.132441259118e-1 7.801238940517e-1 1.739002046839e-1 3.283096769699e-1 1.420425090124e0 -4.664258906691e-1 3.681026020147e0 3.203118764632e-1 4.284539922198e-1 1.731592757238e0 -4.939799301718e-1 5.140524817498e-1 2.052841355201e0 -1.263409579745e0 2.945155396419e-1 1.120552246019e0 7.133434880901e-2 3.088127040370e-1 1.087342768979e0 
-3.137931237689e-1 -2.381075824152e-1 7.381992902209e-1 7.418580268728e-1 3.833019994291e0 -4.994288089634e0 -7.032129713546e-1 -1.838447140351e0 -1.770445869370e0 -1.104855199423e0 2.120598865237e0 -2.439920012721e0 6.758186632463e-2 1.932853860679e0 5.842323469106e-1 -1.500616530878e0 2.536910409478e0 4.838911688901e-1 -3.243050609419e-1 -9.078480884349e-1 -3.280079235511e0 -9.941394875103e-1 -9.802244558547e-1 -2.017113096204e-1 -7.246222486191e-1 -5.208804574838e-1 7.334902830687e-1 8.466366206447e-1 -2.324905279091e0 2.262067447206e0 -2.628395192174e0 -4.412304078269e-1 2.029612905940e0 -1.747593580977e0 -1.108274357593e0 1.896660232385e0 -5.993046337833e-1 5.819850404942e-1 -1.340148614798e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.962008768358e-1 -2.214453175282e-1 -1.872513722857e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.994288089634e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.267608578733e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.994288089634e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007766084619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986720159186e-1 5.071042212087e-1 4.495705620038e-1 7.743988258420e-1 4.460070661315e-1 5.091867023373e-1 1.695942013548e-1 4.889950191757e-1 4.971976271230e-2 3.433667541288e-2 3.274176813925e-3 3.185419266734e-2 4.505266303985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998538936796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831251042661e-1 5.167060288017e-1 4.451092050774e-1 7.484316680233e-1 4.274053191164e-1 5.070146489182e-1 1.805393483094e-1 5.264699460854e-1 4.817352948067e-2 2.782007673319e-2 3.415726064136e-3 3.579091982331e-2 4.853741609678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984478031612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.785989297143e-1 5.919443882150e-1 3.715003165655e-1 5.859970273123e-1 3.752563079127e-1 5.635269678077e-1 2.971400428157e-1 5.264211893355e-1 5.400584829622e-2 6.904056762295e-2 5.949414522585e-2 5.541490101472e-2 5.613739977374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049389787119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132155254701e-1 4.960007408507e-1 4.813060586645e-1 8.232810597405e-1 4.986879206939e-1 4.643916688082e-1 1.665779331148e-1 4.523984905806e-1 4.650821507531e-2 2.904315043933e-2 6.104206872029e-3 2.624162665385e-2 4.563319015556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001002272591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952182147299e-1 5.275476161762e-1 4.772961229331e-1 7.551474909813e-1 4.796881617497e-1 4.804227573189e-1 1.571612230273e-1 4.629577950604e-1 4.722434515610e-2 3.516294257242e-2 9.175308459188e-3 2.863781685033e-2 4.536247757637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.895829201507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.625059574095e-1 6.177588368439e-1 3.722504819302e-1 5.622267599556e-1 3.899923332629e-1 5.516188488530e-1 2.509252615518e-1 5.481119074550e-1 5.159562712313e-2 4.965981324970e-2 3.890281840022e-2 5.170894002804e-2 4.857161544387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930559707818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.289466602325e-1 5.849566127830e-1 4.310821288283e-1 6.188059020110e-1 4.128587360357e-1 5.100980534993e-1 1.986263749658e-1 5.436282534907e-1 4.754008576957e-2 3.608863375613e-2 2.384878363878e-2 4.493393658379e-2 4.914554622313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979995274842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673198611384e-1 5.344998306320e-1 4.328780031348e-1 7.016663953788e-1 4.286177493617e-1 5.218327008525e-1 2.008809922849e-1 5.139464583360e-1 4.833831643462e-2 3.763803798668e-2 9.393225751422e-3 3.498496211334e-2 4.799874143644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993614372396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538400117104e-1 5.294380710160e-1 4.433794874357e-1 7.224492610414e-1 4.310255898554e-1 5.057317520371e-1 2.034931638060e-1 5.339276576390e-1 4.720963021505e-2 3.250705497535e-2 4.403655515460e-3 3.684832511651e-2 4.936071203278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978508829429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743826974667e-1 5.242554563784e-1 4.311494284950e-1 7.037039033076e-1 4.289110015406e-1 5.146021712711e-1 2.068578546503e-1 5.208389433294e-1 4.695617930209e-2 3.419263379651e-2 6.822575784513e-3 3.734637699564e-2 4.848960711113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019763832389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799543756166e-1 5.160757809566e-1 4.296152387547e-1 7.437108024355e-1 4.646656481461e-1 5.193345706307e-1 1.951740575043e-1 4.968824650453e-1 4.844876272289e-2 3.571768424003e-2 7.590806071076e-3 3.322514274179e-2 4.936849752381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945055781518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.742363879660e-1 6.008971455760e-1 3.740926041017e-1 5.626411217363e-1 3.765098441906e-1 5.715608553748e-1 2.823505228820e-1 5.383965778738e-1 5.125857077795e-2 5.295661210610e-2 5.363903704304e-2 5.467972169653e-2 5.183678019279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008410836561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871516085438e-1 5.126661782624e-1 4.484922683888e-1 7.692181724541e-1 4.399979641488e-1 5.053713276350e-1 1.736513513047e-1 5.065133328189e-1 4.826665641568e-2 3.291808767395e-2 2.756867106049e-3 3.323053406304e-2 4.817648774617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999178676956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737317358998e-1 5.216970083112e-1 4.418145554669e-1 7.358982090252e-1 4.247812365430e-1 5.075514199564e-1 1.888248218999e-1 5.386720730712e-1 4.768297113944e-2 2.762114272247e-2 3.758872527750e-3 3.798680902051e-2 4.915782137257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969827648324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.765730444508e-1 5.999777784521e-1 3.661391538999e-1 5.709813955879e-1 3.775984806612e-1 5.555806054805e-1 2.960906656341e-1 5.351061972401e-1 4.989009098593e-2 6.566494282133e-2 6.464826066700e-2 5.677493519736e-2 5.480209724577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050238322491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928658158606e-1 5.076456585195e-1 4.829171995555e-1 8.199761639824e-1 5.009053208665e-1 4.644482455334e-1 1.695381100651e-1 4.565283782626e-1 4.616376788911e-2 2.885173591656e-2 7.226585931755e-3 2.618363636560e-2 4.698770374215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014024992189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759306182887e-1 5.378570129634e-1 4.706310193971e-1 7.537848847708e-1 4.864583061471e-1 4.886343347264e-1 1.650917979904e-1 4.671266829820e-1 4.668106642062e-2 3.575449424918e-2 1.037461413755e-2 2.918564188541e-2 4.651451823035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.880874732784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840247897993e-1 6.053262838451e-1 4.033181539366e-1 5.606758573976e-1 3.905162932168e-1 5.278094404265e-1 2.468204382403e-1 5.351947282599e-1 4.995985042278e-2 4.516615586545e-2 3.630131549782e-2 4.884322961784e-2 4.691819625771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982524496327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666354763585e-1 5.551119440041e-1 4.678347262808e-1 6.864559822879e-1 4.366330555639e-1 4.794279151913e-1 1.796619829109e-1 5.286784816587e-1 4.587962927825e-2 3.136335407456e-2 1.522644406740e-2 4.054889299854e-2 4.906661165207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958005020133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685420662849e-1 5.349967512063e-1 4.142655783889e-1 6.820849811391e-1 4.247911400015e-1 5.296066034477e-1 2.014150052394e-1 5.223387830122e-1 4.690915854234e-2 3.933207156168e-2 1.080471953386e-2 3.465827073363e-2 4.825989104175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984506011336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601115450498e-1 5.271574389716e-1 4.411025601429e-1 7.289049024767e-1 4.315412612498e-1 5.085478121698e-1 1.955816001118e-1 5.263867353167e-1 4.644834474560e-2 3.099939072464e-2 3.605032831835e-3 3.576184529345e-2 4.835754225104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973825114970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710756683380e-1 5.278163348425e-1 4.363180561613e-1 6.921377569654e-1 4.188134979092e-1 5.109446474961e-1 2.022966544976e-1 5.371851500653e-1 4.575568195985e-2 3.479373267168e-2 7.562294965093e-3 3.883167841756e-2 5.029396068070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006129126821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753029861283e-1 5.194961800652e-1 4.246210921404e-1 7.391489303185e-1 4.497329116873e-1 5.139343460607e-1 2.005230157881e-1 5.140889374576e-1 4.624645146569e-2 3.251704154277e-2 4.597703078599e-3 3.674994902906e-2 4.916958205911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010978457620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750423087377e-1 5.294681137931e-1 4.559266079476e-1 7.468400142887e-1 4.575993431243e-1 5.005885222228e-1 1.788095040623e-1 4.949769449409e-1 4.641523439371e-2 3.225011183811e-2 8.834006250200e-3 3.584522086054e-2 4.838252516009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004190258253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814685378894e-1 5.150663399260e-1 4.236831318875e-1 7.494519123636e-1 4.509402020324e-1 5.237069585439e-1 1.877338828100e-1 5.081501912459e-1 4.841479778071e-2 3.415160650877e-2 3.817250859147e-3 3.072136192534e-2 4.688408448042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008063674427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772256367523e-1 5.168352723962e-1 4.371461380269e-1 7.591646702299e-1 4.352234115801e-1 5.045153534196e-1 1.841601797089e-1 5.248271818532e-1 4.763478964696e-2 3.132554014654e-2 2.630723077573e-3 3.733706358296e-2 5.003771400589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.894679220529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.719146375492e-1 6.105701717301e-1 3.906798007814e-1 5.531872450638e-1 3.980161249732e-1 5.330755887663e-1 2.552914204424e-1 5.391612372794e-1 4.593141977242e-2 5.687785241856e-2 4.129514358837e-2 4.602910533504e-2 5.264947282879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940109435682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739310203565e-1 5.634139812527e-1 4.431281803216e-1 6.332619854831e-1 4.376868099020e-1 5.030775448420e-1 1.764554667290e-1 5.168558099555e-1 4.652816291477e-2 3.379366024877e-2 2.150379039980e-2 4.214388250460e-2 4.832914077161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000863918919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.197374819666e-1 5.714589967967e-1 3.724521078786e-1 6.504788856638e-1 3.919442158354e-1 5.418708081073e-1 2.711265850388e-1 4.953089014003e-1 5.264314412415e-2 6.325674595155e-2 5.786144158992e-2 5.426340372293e-2 5.846120084309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986819205542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077248849512e-1 5.779113799766e-1 4.024599848847e-1 6.016905314365e-1 3.715540956213e-1 5.438553709231e-1 2.977821364683e-1 4.955512931241e-1 5.480560868422e-2 5.997110589154e-2 5.916955567783e-2 6.117498777241e-2 5.316827013024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050803842351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.576751701222e-1 5.259330544546e-1 4.886949152196e-1 7.983402326057e-1 4.746974276151e-1 4.657695458795e-1 1.887171798653e-1 4.862848934264e-1 4.727514149344e-2 2.813994980121e-2 7.573509255784e-3 3.201356993708e-2 4.968925267550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975053246633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828717375212e-1 5.195589300921e-1 4.240791730860e-1 7.067898653752e-1 4.645344845663e-1 5.212804122794e-1 1.969188963845e-1 4.884018061611e-1 4.797961533532e-2 3.611062360582e-2 5.131348637292e-3 3.610231408473e-2 4.529403950458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999079669786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675905344368e-1 5.228054282448e-1 4.482769404563e-1 7.406146905152e-1 4.360680471204e-1 5.000124764814e-1 1.945312097455e-1 5.193565627158e-1 4.666934607196e-2 3.282091795706e-2 4.039822073300e-3 3.670911655088e-2 4.958457741705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005825882100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649477423793e-1 5.274114451730e-1 4.410956365675e-1 7.160533359303e-1 4.603710252407e-1 5.186482929810e-1 2.057129782706e-1 5.012482369842e-1 5.161837775622e-2 3.541394277181e-2 6.707189261807e-3 3.021402508121e-2 4.638365370190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019332207007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996167033479e-1 5.055341477240e-1 4.608678366737e-1 7.938247008641e-1 4.751803219827e-1 4.920282367933e-1 1.668439751024e-1 4.637357299265e-1 4.844411217956e-2 3.227906521916e-2 4.952755465547e-3 2.872686347921e-2 4.729775824846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978326363629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.313246967173e-1 5.697599205035e-1 4.112763540794e-1 6.060295752789e-1 4.063345936262e-1 5.118043425691e-1 2.612405224467e-1 5.131253310991e-1 4.846188242868e-2 4.966197063168e-2 5.956081095279e-2 5.601145327759e-2 5.373491001775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977158428801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090835368738e-1 5.077580029096e-1 4.594606185093e-1 7.290882339976e-1 4.618661607245e-1 4.957359023689e-1 1.684869259087e-1 4.798813481241e-1 4.799098699058e-2 3.677562104851e-2 4.205654296124e-3 3.265019666735e-2 4.417524038222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003825642658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186186503355e-1 4.982379078141e-1 4.690188566223e-1 7.788164421704e-1 4.594877600959e-1 4.735863488061e-1 1.586941367720e-1 4.884902389732e-1 4.560225064713e-2 3.224799401348e-2 2.805080256537e-3 3.098613087432e-2 4.723384527687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996606992979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800419065901e-1 5.172062586523e-1 4.414041095885e-1 7.502735900147e-1 4.547648551169e-1 4.981477555761e-1 1.794546636235e-1 5.096192358597e-1 4.544485308274e-2 3.387711624049e-2 2.553175126335e-3 3.391517498714e-2 4.990429852033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995830826097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889069808445e-1 5.141255492386e-1 4.631841876740e-1 7.526941765497e-1 4.355149771415e-1 5.027716852922e-1 1.762516050441e-1 4.978166669088e-1 5.043735190368e-2 3.389208760763e-2 3.254994139145e-3 3.262875507479e-2 4.435180867881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991045463813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850329429192e-1 5.166319998369e-1 4.543391578514e-1 7.455240145357e-1 4.536189086736e-1 4.976457810376e-1 1.779845203486e-1 4.978324129415e-1 4.632796403891e-2 3.198438677301e-2 4.050839279705e-3 3.355370976183e-2 4.651882581510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993797743119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784141494106e-1 5.158341493233e-1 4.389300365171e-1 7.758565072932e-1 4.616529419660e-1 5.009797242122e-1 1.742273453674e-1 4.881475967551e-1 4.695406103069e-2 3.352450512070e-2 2.435599725857e-3 3.030849828203e-2 4.653262811518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998206208930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903829335369e-1 5.134909454316e-1 4.422105236170e-1 7.452921962878e-1 4.738084807893e-1 5.049408921572e-1 1.766513481291e-1 4.869270022072e-1 4.617907646168e-2 3.597077651482e-2 3.611936702334e-3 3.215756693358e-2 4.658253016172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019459405368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035016075025e-1 5.122105664298e-1 4.681561652881e-1 7.837370677476e-1 4.738274067535e-1 4.592835092888e-1 1.654646727968e-1 4.887724288596e-1 4.509011874043e-2 2.930925551831e-2 7.579155178746e-3 3.457680763784e-2 4.795064362621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012914508125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733789838648e-1 5.238323467705e-1 4.380711650128e-1 7.318457705955e-1 4.498840981124e-1 5.120130247756e-1 1.929308912719e-1 5.223454451838e-1 4.786472562929e-2 3.153635332887e-2 4.857469573309e-3 3.511601311793e-2 4.923822088808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986841058659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812002514930e-1 5.164471323163e-1 4.347798928755e-1 7.520931268937e-1 4.435227452781e-1 5.065621602388e-1 1.802313012382e-1 5.093736571679e-1 4.634401935072e-2 3.169568055262e-2 2.758636133848e-3 3.390873755624e-2 4.792371756348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974121166656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.299327591893e-1 5.018416835150e-1 4.577896190437e-1 7.441678919166e-1 4.683232041568e-1 4.873041845993e-1 1.558451644944e-1 4.658512100011e-1 4.719045898858e-2 3.482340470888e-2 5.762030150666e-3 3.088146819001e-2 4.440808770160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029131301102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972799607149e-1 5.118147062509e-1 4.622240901488e-1 7.980133849819e-1 4.754576527680e-1 4.737234775969e-1 1.680447889853e-1 4.809577762111e-1 4.633138471004e-2 2.755162423441e-2 7.774997901611e-3 3.344731679567e-2 4.651013980276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976357959115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.233209255420e-1 5.024820684822e-1 4.677071431130e-1 7.339822635435e-1 4.565210811942e-1 4.824895045341e-1 1.635173445423e-1 4.842015061376e-1 4.654645979971e-2 3.418915644310e-2 5.146859017190e-3 3.118037412703e-2 4.507327263880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991022824346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152300314489e-1 5.011936843936e-1 4.520745814817e-1 7.756379800848e-1 4.700774449211e-1 4.858910673867e-1 1.599258342200e-1 4.747735114336e-1 4.581207954056e-2 3.155871064329e-2 2.775405364869e-3 3.029045052221e-2 4.578204290467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985373960217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799460529075e-1 5.196181128452e-1 4.449047358725e-1 7.386218479536e-1 4.569058611883e-1 4.972711941863e-1 1.775934344592e-1 5.051682416426e-1 4.503611824024e-2 3.257242102649e-2 2.810883311670e-3 3.729680837863e-2 4.762824820452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021199780495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783312978128e-1 5.088461478244e-1 4.491279359316e-1 7.591410061673e-1 4.278364139108e-1 5.044461154883e-1 2.101544784899e-1 5.172878361013e-1 4.798689682327e-2 3.173684134432e-2 3.273079697655e-3 3.594225898102e-2 4.708947192273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996148588447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569324083144e-1 5.246490258508e-1 4.363703262436e-1 7.497274732720e-1 4.382473024397e-1 5.122208240552e-1 1.977756541732e-1 5.172228007843e-1 4.718843435109e-2 3.060734735394e-2 3.036446958397e-3 3.451315027817e-2 4.765739437205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990349532603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710743380424e-1 5.212937218896e-1 4.425815618239e-1 7.607358585277e-1 4.539737685477e-1 4.985866324401e-1 1.782746129798e-1 5.021340685696e-1 4.626575866459e-2 3.125345352543e-2 2.848072013868e-3 3.362301666804e-2 4.770466890980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985701311206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819189769086e-1 5.194601602510e-1 4.400597716338e-1 7.230038848967e-1 4.613050992434e-1 5.056492777583e-1 1.819367329641e-1 5.038544151095e-1 4.617986880986e-2 3.452280979883e-2 3.994907055030e-3 3.609605937762e-2 4.771934739929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014722968940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971004708989e-1 5.269866687740e-1 5.225794760139e-1 7.622408633883e-1 4.724856042622e-1 4.342995111275e-1 1.515845804314e-1 4.901520172114e-1 4.453173425849e-2 2.408040819812e-2 8.778954282442e-3 3.212476320140e-2 4.777791689202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980921066385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910867915365e-1 5.167611562158e-1 4.370710158953e-1 7.234402781340e-1 4.430696881932e-1 5.096315699880e-1 1.840625296702e-1 5.048991921953e-1 4.857263849115e-2 3.545726321337e-2 6.039291623506e-3 3.462565480068e-2 4.620399642811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986541958939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.574807117280e-1 5.274855240949e-1 4.334671653216e-1 7.305630084466e-1 4.316003803559e-1 5.096216609371e-1 1.934179205980e-1 5.339538969744e-1 4.625886030877e-2 3.297793173050e-2 2.849173567368e-3 3.674778322561e-2 5.011794165011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983147548143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.329640578491e-1 4.975239558925e-1 4.568107078957e-1 7.539248756420e-1 4.716298195658e-1 4.855311993489e-1 1.554713866226e-1 4.689808893016e-1 4.684039275666e-2 3.391979466423e-2 5.060837347259e-3 2.955185905831e-2 4.493777219805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993051427541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998556373022e-1 5.085138399875e-1 4.356520380527e-1 7.429958773496e-1 4.572759370982e-1 5.131875385343e-1 1.819169016227e-1 4.850925643143e-1 4.965464149577e-2 3.789202419056e-2 4.276107961201e-3 3.180965992056e-2 4.492865971104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968243662129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899898500296e-1 5.266353653250e-1 4.358283770283e-1 7.113229818730e-1 4.437904134401e-1 4.922382198646e-1 1.763795281730e-1 5.188199432015e-1 4.584475024115e-2 3.559642341465e-2 8.119267606586e-3 3.507937906624e-2 4.859916286506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000127697171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132785282166e-1 5.046357018449e-1 4.530932870574e-1 7.667795169009e-1 4.567933401939e-1 4.958868946407e-1 1.636317432632e-1 4.824653640793e-1 4.738358813582e-2 3.658656792555e-2 3.849640158784e-3 3.043838851319e-2 4.530513624066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993126327581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713522625271e-1 5.222058704252e-1 4.366755354083e-1 7.498471051798e-1 4.445962262822e-1 5.113338948605e-1 1.769232714799e-1 5.128818639087e-1 4.760029028917e-2 3.542636055970e-2 2.426186337993e-3 3.365947505797e-2 4.819798526402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001144552518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877565428217e-1 5.136142035589e-1 4.472654053444e-1 7.693569977558e-1 4.479529825257e-1 4.988963196359e-1 1.747144847050e-1 4.962667609936e-1 4.801164634475e-2 3.392368398548e-2 3.280019549663e-3 3.370884617701e-2 4.639665912004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993428145888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621470103969e-1 5.268292652447e-1 4.441363426986e-1 7.471921467731e-1 4.541709847968e-1 4.976442992039e-1 1.900954141059e-1 5.041520093247e-1 4.567403666686e-2 3.220955814687e-2 4.309705787298e-3 3.703632304439e-2 4.783104969786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004521360527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593108167363e-1 5.243997709302e-1 4.544388912400e-1 7.464733635138e-1 4.347338720045e-1 5.137733039005e-1 1.987064237801e-1 5.062775332783e-1 4.918328353376e-2 3.596836264644e-2 3.209373373264e-3 3.176059358089e-2 4.628577200953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001473062595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702311941345e-1 5.188069594598e-1 4.089096867594e-1 7.301984574652e-1 4.497885777014e-1 5.512408302167e-1 2.027502789234e-1 5.025920915140e-1 5.159370098192e-2 3.918765512970e-2 3.143916391061e-3 2.663283653042e-2 4.639687738740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007870236219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.465374525798e-1 5.597949239203e-1 4.045647587798e-1 6.480875138866e-1 4.000336051321e-1 5.218719075324e-1 2.631698810434e-1 4.839949571494e-1 5.240571420406e-2 5.398261010666e-2 6.033419108564e-2 5.925701846212e-2 5.383570233657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000296920448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.238316889510e-1 5.024065943727e-1 4.934180057515e-1 7.644933417970e-1 4.560469953639e-1 4.415418792646e-1 1.581306017480e-1 5.012151252441e-1 4.393270344810e-2 2.514573022064e-2 4.016836919116e-3 3.721845345527e-2 4.889896391185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028778200282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637574842930e-1 5.228387371063e-1 4.587567445160e-1 7.478001542974e-1 4.335351928545e-1 4.983160039627e-1 1.997464828845e-1 5.326015859776e-1 4.969091044589e-2 2.971095820616e-2 4.470611138112e-3 3.769710262955e-2 4.985623197084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015915104058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.109008782098e-1 5.678498927479e-1 3.971899479343e-1 6.075573409374e-1 3.875360124453e-1 5.409438282176e-1 3.062945399217e-1 5.016530549675e-1 5.357780829922e-2 7.233846384828e-2 5.740135749979e-2 5.201376309378e-2 6.065821593594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020197866814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989576270123e-1 5.120171317136e-1 4.620839735572e-1 7.707728932751e-1 5.213433595990e-1 4.843947448658e-1 1.716699765606e-1 4.438709890866e-1 4.576089267665e-2 3.232018744015e-2 5.945221309462e-3 2.616078106457e-2 4.490008865323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025776677212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806458109187e-1 5.257893235156e-1 4.877968084895e-1 7.645387644076e-1 4.882645806712e-1 4.903254046055e-1 1.778643657392e-1 4.571695611841e-1 4.826447536746e-2 3.107089054453e-2 7.839227325702e-3 2.352365507963e-2 4.268380936322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989219324352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987133858951e-1 5.096168694600e-1 4.479514251553e-1 7.605903133271e-1 4.501847872044e-1 4.927117111959e-1 1.706342185132e-1 4.961497135798e-1 4.478125400948e-2 3.159893587398e-2 3.146839557230e-3 3.492035270921e-2 4.821951787117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985028446819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886361687060e-1 5.144761733705e-1 4.384839135123e-1 7.384753989033e-1 4.425450913325e-1 5.009258144218e-1 1.841514334376e-1 5.120801881806e-1 4.585282764127e-2 3.274637008763e-2 4.663590890475e-3 3.382031633771e-2 4.817115999751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010308531034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885941129415e-1 5.173573273917e-1 4.703137407767e-1 7.637239839526e-1 4.684491835805e-1 4.978606810050e-1 1.714253351790e-1 4.690308170346e-1 4.878189305611e-2 3.590816513536e-2 5.113125577165e-3 2.914933632341e-2 4.460082908004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.886161155025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.368859651472e-1 5.868211521667e-1 4.426423924071e-1 5.674121542567e-1 3.792954681503e-1 5.229266552231e-1 2.103077990724e-1 5.399705280102e-1 5.019361827018e-2 3.497214364011e-2 2.435440315908e-2 3.948715588659e-2 5.089171963515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.094804643231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.721142695622e-1 5.896803838175e-1 3.585489636056e-1 5.827549484207e-1 3.745101280561e-1 5.359719952783e-1 3.517509480400e-1 5.722111367945e-1 6.855465095415e-2 6.872058674939e-2 7.870078235640e-2 8.221983427780e-2 5.906601531865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933423615981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.362818946105e-1 5.748430875731e-1 4.237221188611e-1 6.126374612006e-1 4.082166465450e-1 4.809785554602e-1 2.211771045711e-1 5.439757806991e-1 4.999264349505e-2 3.981992511950e-2 4.270321035700e-2 5.119428886432e-2 4.788089862465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006222984113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774282704831e-1 5.129816220006e-1 4.387721542118e-1 7.620307115597e-1 4.401591262693e-1 5.136238994976e-1 1.918687573339e-1 5.014379739675e-1 4.896187078551e-2 3.618973348993e-2 3.527372874310e-3 3.224549817747e-2 4.699599346272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.883293973048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.241849965752e-1 5.948600547588e-1 4.380283593369e-1 5.555866841531e-1 3.991965604105e-1 5.298452527678e-1 2.185508832707e-1 5.140523182256e-1 5.181140216953e-2 3.809428384633e-2 2.663379721358e-2 4.278139961434e-2 4.966798070567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989707069861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024682678541e-1 6.053629808570e-1 4.604610662289e-1 6.661801636008e-1 4.808333955305e-1 5.242598102132e-1 1.777700962665e-1 4.703422394116e-1 5.036827801976e-2 5.344890651891e-2 2.079193514610e-2 2.999966478374e-2 4.742026542977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014898074983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642818855974e-1 5.177298934067e-1 4.426826778114e-1 7.318693169634e-1 4.343389192269e-1 5.176286461980e-1 2.219876647778e-1 5.151380147655e-1 4.815047108193e-2 3.371232650770e-2 4.219822717487e-3 3.702405485238e-2 4.613438107605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986415338955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674605295313e-1 5.255763331891e-1 4.314879902769e-1 7.190369144888e-1 4.456019682813e-1 5.216240593877e-1 1.942023248742e-1 5.124343582130e-1 4.787260752765e-2 3.510943944863e-2 3.335926765189e-3 3.531518315624e-2 4.735770381545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960379650956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.511944982249e-1 5.848313923186e-1 4.629917378435e-1 6.513793700524e-1 5.102031670591e-1 5.027807430871e-1 1.685056762416e-1 4.393300558127e-1 4.813137363363e-2 4.785112285119e-2 2.238386578601e-2 2.551462833320e-2 4.528201971176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037745392803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909155406786e-1 5.853924712064e-1 4.033678467038e-1 5.834788593095e-1 4.099031436875e-1 5.185332772365e-1 3.278415928131e-1 4.838610149591e-1 6.204892009235e-2 7.429411004913e-2 7.531623428394e-2 6.907200815454e-2 5.372037362885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016913003578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969425649835e-1 5.223757594913e-1 5.254944962225e-1 7.713440160042e-1 4.608511035012e-1 4.307901647854e-1 1.578863853311e-1 4.981775155879e-1 4.334385025767e-2 2.144756126996e-2 7.687745430153e-3 3.297183043352e-2 4.760001027985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982625294962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.371355522530e-1 4.973381493073e-1 4.729199086616e-1 7.512295910590e-1 4.735616964093e-1 4.747995635872e-1 1.503912420129e-1 4.653937016607e-1 4.714233308223e-2 3.322946128140e-2 4.568619427781e-3 3.068109032664e-2 4.423438589334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974287109047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.620155260836e-1 6.056606221353e-1 3.947316841756e-1 5.549487088287e-1 3.968229659892e-1 5.288966317313e-1 3.115769549182e-1 5.119275226211e-1 5.668966305418e-2 6.707426491470e-2 6.755835451371e-2 6.773774920859e-2 4.864646087327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979266807491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801054905940e-1 5.318262404432e-1 4.384890676451e-1 6.911363387464e-1 4.464788339866e-1 5.330350032447e-1 1.954684340404e-1 4.870209393333e-1 5.203823866778e-2 3.483010362453e-2 9.286263455643e-3 3.388212969956e-2 4.566972400998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998413567020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917112603786e-1 5.086968880210e-1 4.351375377015e-1 7.529270132890e-1 4.533324867012e-1 5.208134871942e-1 1.902485460674e-1 4.807229529511e-1 5.057361739936e-2 3.578238902157e-2 3.306628282337e-3 3.160938298791e-2 4.355137702500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980666173786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657809937747e-1 5.243290827371e-1 4.311190257754e-1 7.431323692466e-1 4.403535671229e-1 5.161839014075e-1 1.840641856531e-1 5.100532515013e-1 4.720866522301e-2 3.499511836599e-2 2.203175807794e-3 3.474141258766e-2 4.650142458268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010712103113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706854655419e-1 5.271839138418e-1 4.484055743890e-1 7.227699838466e-1 4.345981394049e-1 5.234011064569e-1 2.045089276294e-1 5.076498555362e-1 5.060574238825e-2 3.086927191273e-2 9.654501094424e-3 3.269660006700e-2 4.768302100404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932031961880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285144978900e-1 5.924231185396e-1 4.196744317454e-1 6.106574446471e-1 4.642880826619e-1 5.266189510817e-1 1.913925298613e-1 5.018120506563e-1 4.599639802489e-2 4.495701071841e-2 2.373907779567e-2 3.089666900206e-2 5.106169925558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016669739145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695014016131e-1 5.172601212905e-1 4.480145068695e-1 7.425001321227e-1 4.389364661799e-1 4.976783128947e-1 2.085275633623e-1 5.260782130720e-1 4.591451589575e-2 3.072929347385e-2 3.441884645605e-3 3.804083152714e-2 5.004649619778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997477713708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837612070756e-1 5.140092877770e-1 4.513372648925e-1 7.431288855690e-1 4.278982623824e-1 5.069437901547e-1 1.858812921644e-1 5.162503085114e-1 4.734504367321e-2 3.600589912645e-2 3.398321447217e-3 3.304111109065e-2 4.847703984327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003023402174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818588261526e-1 5.275973377281e-1 4.752334427432e-1 7.351695249203e-1 4.600038552060e-1 4.935568298955e-1 1.731338257127e-1 4.959182816872e-1 4.646071571103e-2 3.215684402764e-2 8.022717777627e-3 2.678806792305e-2 4.712313268882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037999230173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.550437839042e-1 6.041968231732e-1 3.488247316556e-1 5.716898834889e-1 3.631930560086e-1 5.414534232315e-1 3.285572746934e-1 5.917268372502e-1 5.936527686675e-2 6.328249109625e-2 7.612627437880e-2 8.022180763554e-2 5.431756678990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939343162287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.081868093666e-1 5.889413073930e-1 3.974546326041e-1 6.128296093063e-1 3.911908326427e-1 4.941113613501e-1 2.407124074482e-1 5.605114130594e-1 5.151235082103e-2 4.745718584005e-2 4.488288569100e-2 5.122068612982e-2 5.033168063429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018490846512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940867387801e-1 5.116181304318e-1 4.684096082887e-1 7.802415770876e-1 4.660425326706e-1 4.957859022994e-1 1.680661309156e-1 4.727908886019e-1 4.885385473501e-2 3.459035227240e-2 5.125452403513e-3 2.849882992519e-2 4.438084810005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010828028636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954111252261e-1 5.157893638490e-1 5.329114745568e-1 7.531384774108e-1 4.662469527646e-1 4.074658709537e-1 1.703776227213e-1 5.110871521855e-1 4.127237523890e-2 2.170769165776e-2 5.323646368781e-3 3.883833632685e-2 5.125793937566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001355455301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670869404234e-1 5.226433188973e-1 4.421668472003e-1 7.368297918091e-1 4.317764478607e-1 5.101060724751e-1 1.957484817219e-1 5.230478389990e-1 4.777626027656e-2 3.399347274093e-2 2.732726899722e-3 3.715282374008e-2 5.029443225745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977407172727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878094462442e-1 5.158818599195e-1 4.374871629235e-1 7.398345373024e-1 4.357476009031e-1 5.036503842640e-1 1.818884992865e-1 5.103996982411e-1 4.590589926590e-2 3.275355182517e-2 3.858983268967e-3 3.490458193158e-2 4.728496735081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001576300971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.473797013872e-1 5.307919604523e-1 4.316339452209e-1 7.288061326220e-1 4.293554061449e-1 5.306761914829e-1 2.085744187585e-1 5.270124151021e-1 4.885618700224e-2 3.300480802620e-2 3.006483518025e-3 3.432954263961e-2 4.814910861389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994325789169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690127576401e-1 5.212982461740e-1 4.370748715829e-1 7.401316469973e-1 4.328787456934e-1 5.100284968862e-1 1.916808026195e-1 5.242382576074e-1 4.684652877409e-2 3.404024855616e-2 2.453802356680e-3 3.588569938212e-2 4.875568489903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989931956327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729761239690e-1 5.198467888825e-1 4.424333087669e-1 7.316218734766e-1 4.276345205497e-1 5.118339144933e-1 1.978356939024e-1 5.175856390985e-1 4.817684614585e-2 3.400662973860e-2 4.802453883869e-3 3.462537690185e-2 4.655278651786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983890214852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592474345745e-1 5.291557354917e-1 4.332236056030e-1 7.360540985743e-1 4.366076929552e-1 5.172096140934e-1 1.866989468692e-1 5.186253345781e-1 4.795211787128e-2 3.397968794287e-2 2.825330174788e-3 3.472838884416e-2 4.758222727918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992018493000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.560163979727e-1 5.302913145344e-1 4.359188519000e-1 7.286122056346e-1 4.321483767719e-1 5.270293548884e-1 1.925827984285e-1 5.206403582043e-1 4.891004518949e-2 3.620076160348e-2 2.756425622056e-3 3.321433923689e-2 4.769726301300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997746971035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680008772765e-1 5.213714383398e-1 4.349884848248e-1 7.401545038074e-1 4.349130032908e-1 5.209008200912e-1 1.951417171970e-1 5.153984256266e-1 4.879674417490e-2 3.544027117388e-2 3.181637286308e-3 3.258196907544e-2 4.687707887016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984932881701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.580270311530e-1 5.278039739565e-1 4.247918202437e-1 7.359893679347e-1 4.339929067121e-1 5.324326442837e-1 1.943910225365e-1 5.102131526755e-1 4.944985244956e-2 3.761860553721e-2 2.540801707870e-3 3.217707042232e-2 4.550463208837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010475755231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.603679194930e-1 5.283488347696e-1 4.299012723737e-1 7.189265179461e-1 4.190532286401e-1 5.401452263300e-1 2.144625449601e-1 5.228308524228e-1 4.877706291355e-2 3.953089192880e-2 9.241743944643e-3 3.255829068536e-2 4.633136882291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.897734773960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.488415375265e-1 6.225645151777e-1 3.716446175138e-1 5.378450813664e-1 3.833918682987e-1 5.606805327332e-1 2.725247791947e-1 5.623459365880e-1 5.142925863856e-2 5.144138704648e-2 3.991932528676e-2 4.741063901801e-2 4.769529557163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993425224639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034563403735e-1 5.141701841034e-1 4.306676752906e-1 7.511183236520e-1 4.486032168037e-1 5.140020127193e-1 1.685256919020e-1 4.912994972832e-1 4.682239983680e-2 4.067579325331e-2 7.353202889439e-3 3.019208343780e-2 4.653880309348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957760848388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.426458979712e-1 5.598488349438e-1 4.109791518925e-1 6.706015819879e-1 4.147820650034e-1 5.419835277642e-1 1.929705007874e-1 5.351382756473e-1 5.015626921262e-2 3.978812987564e-2 1.423597714921e-2 3.790893052519e-2 4.672170562718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945509680706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.787167017218e-1 6.064368944095e-1 4.031729954367e-1 6.115590126918e-1 3.855821820209e-1 5.673822886817e-1 2.232273640413e-1 5.631097677005e-1 5.175573134568e-2 4.190313781999e-2 2.212563598255e-2 4.066127424330e-2 4.987669461007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967041311219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.416419470561e-1 5.572968039651e-1 4.273873392369e-1 6.849781451880e-1 4.230412620508e-1 5.233257356272e-1 2.005768754074e-1 5.253934051716e-1 4.625822590390e-2 3.976856284811e-2 1.518079911479e-2 3.366288836111e-2 4.852932128794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983999208859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676454873511e-1 5.235973148715e-1 4.297384108550e-1 7.442629571443e-1 4.463142962393e-1 5.197817435550e-1 1.874941552250e-1 5.034393766514e-1 4.817265212020e-2 3.308173116650e-2 3.046060088170e-3 3.062714900767e-2 4.679787458347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967232575936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068303947367e-1 5.160935921882e-1 4.477111790189e-1 7.064637146915e-1 4.392022274673e-1 5.039788036862e-1 1.720662779383e-1 5.056963937179e-1 4.757198926649e-2 3.325466745760e-2 7.591527203809e-3 3.415290660219e-2 4.661890196099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001548299055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889237303915e-1 5.169891619670e-1 4.592161299626e-1 7.554915824633e-1 4.335150015248e-1 4.909577389796e-1 1.783334666157e-1 5.115466805631e-1 4.619952854007e-2 2.876823438540e-2 6.781648401251e-3 3.636740823000e-2 4.845798703086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991602997806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700934223416e-1 5.234830022149e-1 4.422955959377e-1 7.295539672247e-1 4.319590569391e-1 5.113109892018e-1 1.928311306145e-1 5.228986733174e-1 4.720133582133e-2 3.307248995751e-2 3.539396548203e-3 3.515385851693e-2 4.821007917022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983052940525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857604847016e-1 5.162030669464e-1 4.453666952222e-1 7.486360919170e-1 4.418718851821e-1 4.996150687823e-1 1.766173710906e-1 5.091937603193e-1 4.684669498313e-2 3.085755604452e-2 3.445069031031e-3 3.108397096848e-2 4.755522533631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987993215901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599618223818e-1 5.281674257000e-1 4.393524486182e-1 7.418065056558e-1 4.468109692787e-1 5.185418461550e-1 1.892377567848e-1 5.003743764629e-1 4.906904887346e-2 3.355500267567e-2 3.201662799403e-3 3.214183515271e-2 4.577251536273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981506113693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700759973216e-1 5.234165574079e-1 4.386474192539e-1 7.096900270547e-1 4.224421697906e-1 5.208555074059e-1 2.075352709386e-1 5.200142749994e-1 4.798172128335e-2 3.478379303174e-2 6.363213493363e-3 3.385495833339e-2 4.584520337822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992243781210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728401957063e-1 5.229012020389e-1 4.305143259750e-1 7.287149782008e-1 4.231556318902e-1 5.146160392743e-1 1.970003647944e-1 5.316975296868e-1 4.738921314654e-2 3.242715641815e-2 6.214672409962e-3 3.670584247112e-2 4.806662919777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994190135093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000833525117e-1 5.135098261704e-1 4.282508596455e-1 7.476051432572e-1 4.506899052803e-1 5.184836176093e-1 1.768989927762e-1 4.917348314222e-1 4.768436956801e-2 3.672197041503e-2 7.379083563913e-3 2.898140587137e-2 4.616677700229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968277783077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912987380575e-1 5.215284862172e-1 4.357360456294e-1 7.046896245644e-1 4.394860145922e-1 5.198867358379e-1 1.770153127756e-1 5.083291242055e-1 4.861357159007e-2 3.464216462914e-2 6.516444903857e-3 3.426864144006e-2 4.626687863446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999902640559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.576483348109e-1 5.294255197045e-1 4.319698202841e-1 7.162200526438e-1 4.143249170934e-1 5.267504137219e-1 2.093483097934e-1 5.408226137703e-1 4.852056331099e-2 3.123521109354e-2 5.353716630743e-3 3.849246756813e-2 4.979070013376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945988980004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.576748429280e-1 5.468933015045e-1 4.294242195906e-1 6.713395314468e-1 4.123776949677e-1 5.195164446853e-1 1.920944274058e-1 5.374141663754e-1 4.634355030970e-2 3.580821721417e-2 1.260599289818e-2 3.558494772154e-2 4.891164295673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996185007946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876810864170e-1 5.133937324189e-1 4.456543598173e-1 7.697703630229e-1 4.479335477801e-1 4.981497256670e-1 1.762871782145e-1 4.983927316340e-1 4.647117756380e-2 3.185454758492e-2 3.221331808686e-3 3.075816964403e-2 4.661705637275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948656127862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724133087958e-1 5.436733419327e-1 4.304655961467e-1 6.796403590581e-1 4.294614705223e-1 5.151392125264e-1 1.820005492176e-1 5.185429694832e-1 4.734611547582e-2 3.469828367758e-2 1.298994499314e-2 3.496427833463e-2 4.732069769760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983511754824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648100353950e-1 5.406801962604e-1 4.485540151018e-1 7.145524939497e-1 4.163098415528e-1 5.006506461239e-1 1.889423794258e-1 5.314464815542e-1 4.683948831207e-2 3.132799281441e-2 1.221645589333e-2 3.836503177219e-2 4.881669666821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000498085256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771974419617e-1 5.214380804603e-1 4.341485148466e-1 7.309443752406e-1 4.261397963294e-1 5.072959489309e-1 2.031077250208e-1 5.287266399720e-1 4.711488992692e-2 3.211117413519e-2 8.692445151432e-3 3.528538721742e-2 4.829566606248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994422176379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661403143728e-1 5.237537079339e-1 4.412601394917e-1 7.374693819296e-1 4.281443782965e-1 5.123357887952e-1 1.935241236178e-1 5.249681270468e-1 4.735125382266e-2 3.483849807611e-2 3.263350131754e-3 3.307125150854e-2 4.830186135551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992114239956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.495786496596e-1 5.326293045461e-1 4.368039949059e-1 7.345082998951e-1 4.393052310840e-1 5.219283311786e-1 1.947618316731e-1 5.135676302983e-1 4.887090147831e-2 3.499534152455e-2 3.369378982698e-3 3.551315465265e-2 4.628219007740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976781131379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604902884756e-1 5.296614196696e-1 4.282949459471e-1 6.939938681276e-1 4.202116938617e-1 5.312550498593e-1 2.103403715268e-1 5.295777116219e-1 4.806579319419e-2 3.582495602857e-2 6.418656931526e-3 3.627548866541e-2 4.637088746935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994832853617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667719107178e-1 5.240826207698e-1 4.374977504501e-1 7.407163579878e-1 4.323143223543e-1 5.118193001880e-1 1.956907631939e-1 5.204987075157e-1 4.736783035588e-2 3.280908482205e-2 3.612230437084e-3 3.402389626506e-2 4.762807855976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973543330669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666477144530e-1 5.397437516435e-1 4.143484096183e-1 6.986423606726e-1 4.339872030030e-1 5.400064672000e-1 1.891114877279e-1 5.132954307965e-1 4.886686222053e-2 3.965280872215e-2 1.068898560040e-2 3.126364664966e-2 4.728820236167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946377215147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.512659169287e-1 5.533936959076e-1 4.187306864959e-1 6.743627940215e-1 4.081959335953e-1 5.321997898990e-1 1.941625713587e-1 5.325615503554e-1 4.863618019332e-2 3.463885055075e-2 1.451990411080e-2 3.651206763782e-2 4.719727409234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991734873263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.638551364262e-1 5.353364212058e-1 4.261728303486e-1 7.041980294258e-1 4.113819534550e-1 5.290955274570e-1 1.989439106493e-1 5.432766848602e-1 4.865625056384e-2 3.397363394945e-2 9.876498262343e-3 3.798192895623e-2 4.898606770369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967953434033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783459060556e-1 5.302687689221e-1 4.419934821669e-1 7.029254666711e-1 4.332579876574e-1 5.063471792073e-1 1.851036086417e-1 5.176441553429e-1 4.648263998047e-2 3.515467813167e-2 9.885600759190e-3 3.264395395686e-2 4.790000653950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990547863920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692762259831e-1 5.232322417319e-1 4.299319705856e-1 7.425602466944e-1 4.448980567729e-1 5.238918853433e-1 1.903897540697e-1 5.043482202294e-1 4.856570180113e-2 3.328466704151e-2 3.224707590046e-3 3.066843339086e-2 4.627575268580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976132994578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915596099493e-1 5.216154745821e-1 4.391621131218e-1 7.185096723653e-1 4.313965560078e-1 5.060378438607e-1 1.802150314900e-1 5.172747658830e-1 4.698493486931e-2 3.104837996428e-2 8.978432385097e-3 3.556452495374e-2 4.778565514523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989053941005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944399858933e-1 5.177889812563e-1 4.502836350580e-1 7.351687463219e-1 4.265449636091e-1 4.987992537117e-1 1.768893769718e-1 5.209331834634e-1 4.675913547226e-2 3.017162822210e-2 6.482210799480e-3 3.629616312132e-2 4.849667710449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995101863364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663149485026e-1 5.231279855483e-1 4.406430937100e-1 7.467698098404e-1 4.416221250372e-1 5.054833173287e-1 1.914664033103e-1 5.137677162166e-1 4.633585596349e-2 3.152125507493e-2 3.590622007450e-3 3.595571341142e-2 4.850301741200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921106342483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.214777207364e-1 5.941605562488e-1 4.347509376703e-1 5.988389803664e-1 4.070893410792e-1 5.231133604766e-1 1.996391930494e-1 5.426093974416e-1 4.900467714357e-2 3.796841037322e-2 2.529232748758e-2 4.029611587552e-2 4.686532453416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006032583991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.269552176515e-1 4.989759505040e-1 4.811397446901e-1 7.846303113788e-1 4.707179025927e-1 4.647078744467e-1 1.511230964314e-1 4.685985315169e-1 4.506597624150e-2 3.204085699901e-2 6.872876487525e-3 2.915519285013e-2 4.604905220009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990420224001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875730167857e-1 5.142395731238e-1 4.539502072690e-1 7.536264397333e-1 4.497988443395e-1 4.938067814906e-1 1.772109555397e-1 5.014322530976e-1 4.600674622416e-2 3.067461202535e-2 3.303386948783e-3 3.174941511199e-2 4.704799231185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989090111611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614731242356e-1 5.272517255580e-1 4.424807569665e-1 7.305050636349e-1 4.338804867603e-1 5.167514462322e-1 1.879898463328e-1 5.197521338100e-1 4.892233526614e-2 3.573886148897e-2 2.159657923633e-3 3.493562150408e-2 4.724905189815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999228569088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.627287228922e-1 5.243546882575e-1 4.358822618858e-1 7.281636099636e-1 4.332567658667e-1 5.153989527098e-1 2.046073980800e-1 5.275052802740e-1 4.742754957918e-2 3.229364375154e-2 3.675537983105e-3 3.564215856632e-2 4.829199927768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003923949547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777405190936e-1 5.181325689056e-1 4.325604018424e-1 7.370176704500e-1 4.384462589110e-1 5.239081868142e-1 1.935824821549e-1 5.114663016191e-1 4.860235993355e-2 3.642770636376e-2 4.320992973565e-3 3.427863989982e-2 4.743986058547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986832735786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810889963753e-1 5.179319427827e-1 4.413690252372e-1 7.585868755230e-1 4.420758411880e-1 5.071536785588e-1 1.713065797184e-1 5.045395253629e-1 4.720949240367e-2 3.444740742759e-2 2.215457826624e-3 3.225074054164e-2 4.665717284032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992054084529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900460779912e-1 5.140004781530e-1 4.558579646030e-1 7.369938985590e-1 4.438854471474e-1 4.966786824961e-1 1.850803485457e-1 5.079517122906e-1 4.614920307093e-2 2.954386121946e-2 4.806669002509e-3 3.355022980955e-2 4.750951164071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981131960616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949506353226e-1 5.162256563475e-1 4.444862014817e-1 7.343521666680e-1 4.366585046624e-1 5.069900450099e-1 1.821622166641e-1 4.979923587383e-1 4.769145685931e-2 3.213988780666e-2 7.758791434516e-3 3.389124234411e-2 4.583279727692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984867368455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593617662297e-1 5.274042785063e-1 4.297377218591e-1 7.213471432988e-1 4.336062233155e-1 5.250652613283e-1 2.012558795693e-1 5.201503072759e-1 4.806253949873e-2 3.402542389774e-2 3.692672808280e-3 3.412646486114e-2 4.703168600655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989546228199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.559400469986e-1 5.299598475035e-1 4.306491892768e-1 7.302197610583e-1 4.366309510463e-1 5.234626483805e-1 1.937576590236e-1 5.206741175699e-1 4.795766065074e-2 3.454237742674e-2 2.511973804288e-3 3.456853591023e-2 4.867145954987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982743736719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888344267289e-1 5.142203211621e-1 4.441416962997e-1 7.659159866446e-1 4.454467377670e-1 4.946369834019e-1 1.682197942725e-1 5.034791616333e-1 4.566552271036e-2 3.078209259789e-2 2.297679724580e-3 3.209587743195e-2 4.700745634462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933669395300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.492394120952e-1 5.618831775894e-1 4.364458596261e-1 6.592949691820e-1 4.049991840077e-1 5.171842299389e-1 1.908175104960e-1 5.313394876742e-1 4.741956255310e-2 3.367828389874e-2 1.629804602291e-2 3.786704401389e-2 4.720262820136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948601713401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.615354271744e-1 5.603149321640e-1 4.483047248001e-1 6.872772310837e-1 4.396978386011e-1 5.014840801123e-1 1.703955867295e-1 5.018029767689e-1 4.627858719882e-2 3.491564707762e-2 1.681334942034e-2 3.302639986243e-2 4.675493240778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000499530197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992151591573e-1 5.096676874710e-1 4.545166211605e-1 7.456802089799e-1 4.483236119531e-1 4.966376534337e-1 1.777210575808e-1 5.065171446401e-1 4.679177171221e-2 3.054727158702e-2 3.845473543176e-3 3.302212642365e-2 4.801374255465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983082101502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848316679724e-1 5.174863262270e-1 4.448315252312e-1 7.535442806237e-1 4.497341050765e-1 5.051644084601e-1 1.696529087453e-1 4.973004178015e-1 4.740383562333e-2 3.323631259952e-2 2.432830854285e-3 3.164701846449e-2 4.581646382273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991128332041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.459770237087e-1 5.328901240857e-1 4.259923759329e-1 7.183950092441e-1 4.216255288074e-1 5.288598965377e-1 2.106831641448e-1 5.387629324159e-1 4.825594283282e-2 3.112633265077e-2 3.568040341762e-3 3.688286805178e-2 4.810909328631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997996434391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.613829837438e-1 5.259427745591e-1 4.311862814054e-1 7.258948521468e-1 4.326284642982e-1 5.267518766844e-1 2.044977623897e-1 5.220322564263e-1 4.798005495140e-2 3.313696700473e-2 3.766608309507e-3 3.462673319752e-2 4.816881927390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983001684010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756096768726e-1 5.230689788013e-1 4.376096618526e-1 7.392764500840e-1 4.440407180648e-1 5.172637728794e-1 1.773874509150e-1 5.046366431864e-1 4.835935028344e-2 3.441744683176e-2 2.514573953433e-3 3.246703996889e-2 4.634992031647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991940925600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812162048858e-1 5.182500420486e-1 4.512966143245e-1 7.215782106695e-1 4.426214286489e-1 5.035762170575e-1 1.945091131831e-1 5.153776387022e-1 4.640742380851e-2 3.085918030148e-2 4.875259002883e-3 3.291163682271e-2 4.846195614441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917599754364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.332114320815e-1 5.762917268607e-1 4.309292589052e-1 6.402718359016e-1 4.023097642365e-1 5.221367254717e-1 1.937048046317e-1 5.319305566524e-1 4.783832408876e-2 3.470753183361e-2 1.965465425105e-2 3.778092704650e-2 4.683221240257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993319227897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694747140554e-1 5.230898675707e-1 4.373742260446e-1 7.218077144519e-1 4.264203168013e-1 5.210040549240e-1 1.983731341497e-1 5.262568177603e-1 4.825429986808e-2 3.361965962226e-2 4.396298132273e-3 3.514920571131e-2 4.809891880547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984086741911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825493324242e-1 5.190118589309e-1 4.416479867208e-1 7.478735918927e-1 4.440194908327e-1 5.090755636266e-1 1.741269240715e-1 5.040475816399e-1 4.745859033417e-2 3.195119518532e-2 2.642527859319e-3 3.259968777127e-2 4.708241062157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983636127248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975160053812e-1 5.122675400725e-1 4.525221063534e-1 7.636261258674e-1 4.523500713212e-1 4.912988765351e-1 1.635278837044e-1 4.938777842819e-1 4.626730625713e-2 3.077114858315e-2 2.534646358714e-3 3.078589558037e-2 4.629073695154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986556247058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906857584621e-1 5.153387134797e-1 4.478257034276e-1 7.347269686573e-1 4.281301091612e-1 5.032451743744e-1 1.876117905559e-1 5.117082621987e-1 4.689991302824e-2 3.301687508437e-2 6.399273017618e-3 3.421196647420e-2 4.675573913624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958735748506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.605379572884e-1 5.550228639571e-1 4.446999424935e-1 6.886599709137e-1 4.366151256636e-1 5.062019534022e-1 1.774741011534e-1 5.116951770066e-1 4.621401206198e-2 3.460264552803e-2 1.468261036231e-2 3.418086031329e-2 4.814852836245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996773486048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939617767077e-1 5.127508751095e-1 4.483799609563e-1 7.404979610122e-1 4.528128833758e-1 5.038240130069e-1 1.786027247860e-1 5.036448146587e-1 4.718794022571e-2 3.113611523513e-2 3.578234067831e-3 3.278729344357e-2 4.760889346306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989031299791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857573795884e-1 5.154095305990e-1 4.482349900272e-1 7.647785467651e-1 4.571465975492e-1 4.948688603315e-1 1.695910444670e-1 4.924119097721e-1 4.634377876237e-2 3.290611768445e-2 2.741907800591e-3 3.238317572089e-2 4.645746072328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992395835877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.605866695714e-1 5.261346972799e-1 4.359504800488e-1 7.322435790485e-1 4.339248979649e-1 5.172608090010e-1 1.997050769012e-1 5.224251987763e-1 4.764970902370e-2 3.035007972192e-2 3.337206464925e-3 3.477794325062e-2 4.804948882340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989522982801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.568459786652e-1 5.285798496325e-1 4.305225613786e-1 7.237711568627e-1 4.380283125224e-1 5.197622285413e-1 2.007757261483e-1 5.242155428567e-1 4.668209753364e-2 3.342513859032e-2 3.236708263714e-3 3.507423505294e-2 4.860344675230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992736042938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815402274159e-1 5.170114876468e-1 4.468909956372e-1 7.621284264853e-1 4.512521203379e-1 5.024047336007e-1 1.754970628621e-1 4.932532488457e-1 4.787389663527e-2 3.397880413299e-2 2.647704648567e-3 3.238757694602e-2 4.586975774333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004967927126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.079246976669e-1 5.066625176646e-1 4.606088929790e-1 7.548670267334e-1 4.647297988908e-1 4.876695588079e-1 1.621849528827e-1 5.005590587806e-1 4.555216709051e-2 2.757071333076e-2 3.470068964923e-3 3.453503060900e-2 4.863344272523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981668443275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019262016732e-1 5.118045979275e-1 4.531256582612e-1 7.313686078002e-1 4.547843633193e-1 4.998260913773e-1 1.755898347645e-1 4.904998349357e-1 4.726836672943e-2 3.376074695282e-2 4.341766703009e-3 3.155069000047e-2 4.582168283067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985691184176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877141309374e-1 5.158592719105e-1 4.486738120845e-1 7.538262936645e-1 4.564826520378e-1 4.964386301393e-1 1.710277997431e-1 4.956614227662e-1 4.688947624842e-2 3.115305626245e-2 3.365187414045e-3 3.224432988567e-2 4.635512108181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998078882789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895065317238e-1 5.126438222271e-1 4.516992534526e-1 7.652762044528e-1 4.452615453335e-1 4.947281775907e-1 1.682843434921e-1 5.079463644710e-1 4.654660186536e-2 3.149101038448e-2 1.819990775298e-3 3.397051481721e-2 4.890452220262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992281869926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866663790057e-1 5.156043819821e-1 4.442351731126e-1 7.581302597381e-1 4.490681811614e-1 5.010831739130e-1 1.696407301855e-1 5.055987352336e-1 4.672792246557e-2 3.214344917941e-2 2.050658294459e-3 3.388875242423e-2 4.744407323045e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227591345243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.788906068780e0 8.748517357496e-2 1.607742766519e0 1.031629067317e0 1.944233246091e0 -8.150503166050e-2 -2.721047324452e-2 -1.454450336211e-1 1.805616964518e-3 7.167425342233e-3 7.694721063936e-3 4.116357221592e-3 9.714408950953e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.247228280287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.014052421699e0 -5.025003564440e-2 1.754757781467e0 1.236138891858e0 1.655789729745e0 -1.563278258207e-1 -7.142129796615e-2 -1.423745775397e-1 3.561785228701e-4 1.797097814954e-3 2.001372132080e-3 2.124138337545e-3 5.844056818512e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.245602803029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.008653982495e0 -4.618231055448e-2 1.730722294473e0 1.236985671416e0 1.672042819014e0 -1.517670622586e-1 -7.019613844738e-2 -1.417335430405e-1 4.261002456573e-4 1.875834515223e-3 2.146355953610e-3 2.100840506015e-3 5.279587109539e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.217934820796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.905257829427e0 2.545265902187e-2 1.606813159509e0 1.362783608914e0 1.613228338348e0 -1.115717315043e-1 -8.258180226382e-2 -1.151218636641e-1 1.190212727294e-3 4.333946335970e-3 3.066387242847e-3 4.174070471365e-3 9.100062305002e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.228665054720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.011874646692e0 -4.617765882294e-2 1.564245737463e0 1.420931846019e0 1.623191482662e0 -1.280296022859e-1 -8.633468565208e-2 -1.364155555495e-1 4.382549256042e-4 2.066855422033e-3 6.498165147676e-4 1.806672370273e-3 4.172449628909e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.250695573225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.992233974012e0 -3.375279029608e-2 1.570200841978e0 1.450361966585e0 1.626795993575e0 -1.316198192920e-1 -9.388763779350e-2 -1.360290255682e-1 4.866289650333e-4 2.433497400913e-3 6.514342536258e-4 2.306953526996e-3 5.135558782452e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.921464089832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.135207124513e0 4.417346947354e-1 1.129276770640e0 1.166276180926e0 1.721430031013e0 1.689554344821e-1 1.038378683808e-1 2.101758177067e-3 6.955843908721e-3 1.745779121793e-2 1.278053604375e-2 1.066734817770e-2 4.782707616262e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.062026727809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.342515394457e0 3.244153925873e-1 1.691066719618e0 1.240133157833e0 1.404476895239e0 -5.841505216331e-2 3.176750690847e-2 4.416476795725e-2 3.957633454723e-3 1.053589772678e-2 9.996818685937e-3 1.241544205119e-2 4.996153454104e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969566913260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206779160771e0 4.065563409739e-1 1.198175285418e0 1.138501231086e0 1.783763462065e0 1.390895338090e-1 8.393700302445e-2 -3.678796436728e-2 6.109893349823e-3 1.690103697297e-2 1.260201859282e-2 1.001411115107e-2 3.925800413155e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.194749271732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.725031105304e0 1.315878418228e-1 1.792769849917e0 1.398179737003e0 1.339222657028e0 -1.012163854011e-1 -8.456383747112e-2 -3.592950369751e-2 2.965824250548e-3 7.217593039831e-3 4.871956795933e-3 1.185220800881e-2 2.760225131170e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.130752488285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.478536615289e0 2.529075932641e-1 1.729220356106e0 1.219520431737e0 1.511234177321e0 -8.706969541083e-2 2.159832547637e-3 -1.147851979917e-2 3.052067387584e-3 9.473891275343e-3 8.564646412644e-3 1.084706869893e-2 3.784023456138e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.887897153445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.065307079417e0 4.808933190732e-1 1.541680674660e0 1.165461903397e0 1.227246077773e0 6.459278274211e-2 1.075074231972e-1 1.754186738090e-1 6.685981216104e-3 1.311929557772e-2 1.638175066976e-2 1.599920884070e-2 7.602983072068e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986608145527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229259997479e0 3.929586542016e-1 1.672564443153e0 1.137396414767e0 1.334372027096e0 -2.701536853469e-3 7.238463756701e-2 1.012705987485e-1 4.782607012090e-3 1.104385488018e-2 1.305796707063e-2 1.463435511495e-2 5.584125289699e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.029485865559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.308200145504e0 3.524022364658e-1 1.724741340262e0 1.123529969966e0 1.381739068959e0 -2.831287804856e-2 5.833393648585e-2 6.405427890202e-2 3.898901856958e-3 1.010794142117e-2 1.207725171510e-2 1.406861030540e-2 4.645061764017e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.235849266520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.746901544116e0 1.089423199289e-1 1.675448262660e0 1.283207866148e0 1.655929817405e0 -9.656473939704e-2 -5.828058262158e-2 -1.044593033154e-1 1.964433896066e-3 6.393534130996e-3 6.241874680383e-3 7.825084948677e-3 2.299153940464e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.259285932983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.767027388811e0 9.471751648156e-2 1.651201715589e0 1.176349675364e0 1.828790109022e0 -9.886781267591e-2 -5.193656997019e-2 -1.327443336216e-1 2.499389253182e-3 8.382699242606e-3 6.648140818391e-3 5.528372175963e-3 1.689642492035e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.248371912400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.813969303748e0 7.064751166537e-2 1.651086201511e0 1.332065547254e0 1.661458021559e0 -1.127021855937e-1 -7.285294390687e-2 -1.154576572160e-1 1.887596224387e-3 6.585685565298e-3 4.948564515849e-3 5.290402622106e-3 1.445864453611e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.935219843205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.141762087648e0 4.400434707696e-1 1.639291658289e0 1.151438947849e0 1.233635129327e0 2.492115383353e-2 8.856516142886e-2 1.585315860839e-1 5.970044227706e-3 1.149860489224e-2 1.718798429554e-2 1.557813191201e-2 6.795882648564e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.513441989290e-2" y3="-5.044159416108e-2" z3="4.487524784389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143072515903e0" y3="6.646115289996e-1" z3="2.498350635791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.144089835324e0" y3="2.072848918114e0" z3="-3.739943824660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.773309102321e-2" y3="2.803565613344e0" z3="2.729938741689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.562313888337e0" y3="-6.810062498541e-2" z3="2.966911744220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.325325955528e0" y3="6.788750939686e-1" z3="1.311150859928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324184277345e0" y3="2.110447282031e0" z3="2.633798784192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.554817384377e0" y3="2.834300151804e0" z3="2.609444778700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.972027835802e0" y3="4.628701359048e-3" z3="3.664530622432e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.782170684160e0" y3="6.921709629773e-1" z3="2.172660195714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.741768202940e0" y3="2.099270595790e0" z3="2.625098263935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921211691562e0" y3="2.858435868769e0" z3="3.819901789405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407575512873e0" y3="-2.095965796591e-2" z3="1.867517353279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187641229792e0" y3="6.670305743058e-1" z3="3.077286396379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208442284289e0" y3="2.112389152109e0" z3="-3.341093946502e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422255772815e0" y3="2.813824222761e0" z3="3.416517781540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.900206042455e0" y3="-8.030474913408e-2" z3="3.014747945770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663819444157e0" y3="6.806378236265e-1" z3="8.084253541938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651622251592e0" y3="2.115136911482e0" z3="3.188868774627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873146245278e0" y3="2.811320087773e0" z3="1.927471197859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230479026859e1" y3="-9.226700329291e-3" z3="2.903343624091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108728431617e1" y3="6.479103752869e-1" z3="2.392613351796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108104427685e1" y3="2.083395100181e0" z3="2.943552188365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224166466276e1" y3="2.819189806294e0" z3="3.294609018047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471930895378e1" y3="1.437846985802e-2" z3="1.523597051246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350416888057e1" y3="6.993235074586e-1" z3="5.190614021502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350535308100e1" y3="2.142018416599e0" z3="9.827658598388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474529530731e1" y3="2.863439916793e0" z3="2.531071928686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729921083838e1" y3="3.963976181071e-2" z3="-2.416156671787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591732988370e1" y3="7.920452911164e-1" z3="-9.054479414313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599268344146e1" y3="2.169037612678e0" z3="3.437622061938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715626320655e1" y3="2.901211317298e0" z3="2.073955958387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971616787053e1" y3="4.264908232117e-2" z3="1.707366343677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851867730363e1" y3="7.505083815281e-1" z3="2.066302580721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839756083283e1" y3="2.132323490233e0" z3="2.771788055335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961997052683e1" y3="2.848636673117e0" z3="4.369416575186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687229236532e-2" y3="4.217882689290e0" z3="1.093443453862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226880353242e0" y3="4.974051309949e0" z3="1.055536157025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232790011254e0" y3="6.425416953768e0" z3="6.887295385959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.288355628388e-3" y3="7.140803360027e0" z3="5.701888991539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474467350821e0" y3="4.237131688195e0" z3="4.413255265950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252336150054e0" y3="4.965046227607e0" z3="-1.793045164951e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245113398024e0" y3="6.391385086808e0" z3="3.921933230659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.424689319002e0" y3="7.108908335766e0" z3="2.722045494889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922016293757e0" y3="4.264490036651e0" z3="2.002651559405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704294227263e0" y3="4.957493457155e0" z3="1.116511221406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685089981237e0" y3="6.372036484953e0" z3="2.755096965927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944586227917e0" y3="7.129087991891e0" z3="2.879808804623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413978080305e0" y3="4.233804537031e0" z3="1.446795620166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121761532102e0" y3="4.983510966547e0" z3="1.409532073121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143098923819e0" y3="6.428164484915e0" z3="9.488250286877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388386490962e0" y3="7.111919715494e0" z3="7.286296807337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839190589022e0" y3="4.220117396099e0" z3="2.666387564606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633822055388e0" y3="4.941067144588e0" z3="-2.119147500886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589819041612e0" y3="6.378569879947e0" z3="4.824024701181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814807181514e0" y3="7.047210415328e0" z3="2.975424243323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224451583421e1" y3="4.228843802532e0" z3="2.031580553157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104387335072e1" y3="4.913126326931e0" z3="8.284316874971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106098190654e1" y3="6.340956583524e0" z3="2.462716926296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231362959986e1" y3="7.140163920421e0" z3="2.216477621468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473684113670e1" y3="4.320339664477e0" z3="2.000869695207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348348509386e1" y3="5.009327270686e0" z3="2.102971618690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351217917877e1" y3="6.423142236439e0" z3="9.225599168285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475202684440e1" y3="7.128162409340e0" z3="5.832808510076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721153770195e1" y3="4.307103461142e0" z3="-2.024760550262e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596323167691e1" y3="5.012035815504e0" z3="1.356701457704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594691757714e1" y3="6.375499599896e0" z3="1.232281961457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714275732522e1" y3="7.170046323800e0" z3="-1.102303006933e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962819318535e1" y3="4.338416885530e0" z3="2.047493604853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839381284607e1" y3="5.016436758727e0" z3="1.042813913990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846213929998e1" y3="6.411364375471e0" z3="-7.929383398981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970816886043e1" y3="7.142872009335e0" z3="2.573673819753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.704912218850e-3" y3="8.507392391641e0" z3="2.795051466771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238053262660e0" y3="9.246364363616e0" z3="2.843043693584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.264248649801e0" y3="1.069134557473e1" z3="1.890585076475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.564187211336e-2" y3="1.142570584768e1" z3="2.583713970405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463036780744e0" y3="8.551989405760e0" z3="3.742278762645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.176207259289e0" y3="9.222562031885e0" z3="-1.195225325804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198592589298e0" y3="1.068311817374e1" z3="9.494954178728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469446407911e0" y3="1.137214740730e1" z3="8.185826368054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887782939292e0" y3="8.532006768657e0" z3="1.128094446050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673728451690e0" y3="9.292551317315e0" z3="2.758946151873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.663587386986e0" y3="1.065439511573e1" z3="6.540890137287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899861285386e0" y3="1.138106126063e1" z3="5.704186281700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426046116870e0" y3="8.493907082939e0" z3="2.596440312634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.196193836668e0" y3="9.281006777038e0" z3="-1.188140691791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.104551369890e0" y3="1.071816942210e1" z3="2.720540610618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371238169439e0" y3="1.140490194224e1" z3="2.368598304145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.906125851867e0" y3="8.487069688662e0" z3="-5.676545071705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649834231915e0" y3="9.254862758487e0" z3="1.271172079172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641622933709e0" y3="1.062220957399e1" z3="1.852820683194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849079801283e0" y3="1.135769456074e1" z3="1.026687648316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232557976036e1" y3="8.529440215635e0" z3="2.010828776131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113995603846e1" y3="9.250621764204e0" z3="2.190891584536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108866313269e1" y3="1.067543838515e1" z3="6.287870718723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226827218425e1" y3="1.137580449545e1" z3="1.538251564504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477510297849e1" y3="8.539562670375e0" z3="2.592204636007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357915697515e1" y3="9.224739345818e0" z3="-2.722946964503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355998503902e1" y3="1.070284832234e1" z3="7.528418776035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478284836579e1" y3="1.144599380814e1" z3="2.414641824262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720112361961e1" y3="8.645518923497e0" z3="3.338917247718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599189011294e1" y3="9.280427220748e0" z3="2.939250996036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599712410173e1" y3="1.070506650742e1" z3="1.829235389620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721854842825e1" y3="1.138642385359e1" z3="6.664116211416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965876562810e1" y3="8.561893385538e0" z3="2.471264939882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845008448752e1" y3="9.283302505277e0" z3="1.756168722651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841585940107e1" y3="1.067892930349e1" z3="-7.179492043543e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964216473933e1" y3="1.138173667194e1" z3="-4.990906530075e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.786461876172e-2" y3="1.281171979588e1" z3="1.056033011084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237696137624e0" y3="1.353148957078e1" z3="3.290910220165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234282827172e0" y3="1.489922976633e1" z3="1.404987339114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.346401525521e-2" y3="1.559870411999e1" z3="-2.653052949308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.434561393783e0" y3="1.277414528959e1" z3="1.884272456256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200683850932e0" y3="1.352216702134e1" z3="1.465892182389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228865289424e0" y3="1.489869305703e1" z3="1.136642806741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.417600478999e0" y3="1.559048350590e1" z3="2.319454916955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923677579244e0" y3="1.279044379418e1" z3="1.639115841953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695623536470e0" y3="1.349485052391e1" z3="2.183850895132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677826994017e0" y3="1.491725675833e1" z3="3.553478804432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903586044705e0" y3="1.559027567928e1" z3="3.125339920680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362738057947e0" y3="1.283134009940e1" z3="7.768841758950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129749526104e0" y3="1.353116488072e1" z3="9.109607764559e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139558369101e0" y3="1.490843339731e1" z3="1.925335252878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372248650106e0" y3="1.559073190398e1" z3="2.976495875826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830168307649e0" y3="1.277043834634e1" z3="2.092163619623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589914604608e0" y3="1.352698393156e1" z3="2.242213542758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579167602576e0" y3="1.492282468971e1" z3="3.235795088548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812823031236e0" y3="1.559278242912e1" z3="2.467034742855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231342114222e1" y3="1.279976044446e1" z3="2.035290047149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106222566573e1" y3="1.349286355345e1" z3="2.103661831983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106573357434e1" y3="1.492372967317e1" z3="3.211827990124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229511722738e1" y3="1.558673802768e1" z3="2.893389967228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474246149063e1" y3="1.284468907271e1" z3="7.530589713394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352608778232e1" y3="1.353285257918e1" z3="-1.423181329677e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352122641938e1" y3="1.490859952294e1" z3="1.851490449084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473900874993e1" y3="1.560456806591e1" z3="2.986991824254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720747188233e1" y3="1.277603926954e1" z3="1.872050877017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598015806271e1" y3="1.352609295501e1" z3="1.610284505736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595855150061e1" y3="1.492310773873e1" z3="2.989664932774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718115105022e1" y3="1.561104934395e1" z3="2.704176210490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966289837072e1" y3="1.277878191684e1" z3="3.524229820493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844178902409e1" y3="1.348295900986e1" z3="2.406218834710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843197733839e1" y3="1.491434902903e1" z3="3.203060031009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966118962860e1" y3="1.558334973234e1" z3="2.832645148129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.399240046655e-2" y3="1.700218879393e1" z3="1.365205887524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241149537379e0" y3="1.771052476041e1" z3="2.724126183357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219368436177e0" y3="1.915218403939e1" z3="6.723954550892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.006384026089e-2" y3="1.982667838253e1" z3="-1.939508397812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449816199070e0" y3="1.699350209444e1" z3="5.953719004710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257056934315e0" y3="1.769546825408e1" z3="6.259048305582e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236400902939e0" y3="1.909918942524e1" z3="-3.375133738167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489919690113e0" y3="1.979633795112e1" z3="4.248691415760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.861080021670e0" y3="1.699738212309e1" z3="2.597157394250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.656049233956e0" y3="1.770156094072e1" z3="5.163620070137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706483568870e0" y3="1.909930263805e1" z3="-4.983674501609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910213423163e0" y3="1.983285369877e1" z3="-4.313915106534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396048356885e0" y3="1.700364424529e1" z3="1.849767378425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130692697100e0" y3="1.770212935525e1" z3="2.208141544561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153168452528e0" y3="1.913046949042e1" z3="3.369168228386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384778693258e0" y3="1.982946633869e1" z3="-4.547592417376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822321641098e0" y3="1.698947895173e1" z3="3.757607021969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630275822020e0" y3="1.768383277839e1" z3="3.015433243017e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614611074659e0" y3="1.908335604550e1" z3="-4.917431311893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838493907077e0" y3="1.978512531581e1" z3="5.057862907719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226119887384e1" y3="1.700296079917e1" z3="1.694957714339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102017317077e1" y3="1.767661745801e1" z3="-5.835198411493e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106385326864e1" y3="1.908577713289e1" z3="-5.690033826034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230050497176e1" y3="1.982518894730e1" z3="-4.713900819747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477860681820e1" y3="1.701959604670e1" z3="2.503963222230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352840725926e1" y3="1.770798488785e1" z3="2.213504928782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354050908206e1" y3="1.912785872943e1" z3="3.042501427032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475914381461e1" y3="1.986513756099e1" z3="-5.522137331304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718063922424e1" y3="1.701227974638e1" z3="4.866398906396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599425981487e1" y3="1.771462243320e1" z3="5.116703020421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599141163925e1" y3="1.912680807645e1" z3="-4.059554776413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720833699041e1" y3="1.985107735618e1" z3="1.903875788733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961249657493e1" y3="1.700126498985e1" z3="2.211059490080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840106740216e1" y3="1.771991700174e1" z3="5.323671471645e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844936669351e1" y3="1.915980871813e1" z3="-2.172584519656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967095907856e1" y3="1.987875499774e1" z3="-1.765045037320e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.263902512334e-1" y3="1.626091827277e1" z3="-1.700730867057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.420900999741e0" y3="1.691767012268e1" z3="-1.918358712111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306019269643e1" y3="1.683975086392e1" z3="-1.925250322118e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.125699137663e0" y3="1.438194848118e1" z3="-1.723754213297e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.014668860098e1" y3="1.432241794621e1" z3="-1.882232756663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.703701485086e1" y3="1.412926699114e1" z3="-1.841105885129e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.456370269013e-1" y3="9.837795164309e0" z3="-1.248874912417e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.920198285564e0" y3="9.393134049161e0" z3="-1.326495134649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.382332674270e1" y3="9.841299167904e0" z3="-1.238169160853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.691685859650e0" y3="8.226441076705e0" z3="-1.409547153691e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.062066743248e1" y3="8.321364961327e0" z3="-1.372430002537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789533086440e1" y3="7.043552687416e0" z3="-1.213314912482e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.762555049270e0" y3="2.613981526058e0" z3="-1.200616359665e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.654225169361e0" y3="2.597229819565e0" z3="-1.266685390418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.372028404051e1" y3="2.956804263300e0" z3="-1.456223628550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.883058395938e0" y3="1.317125907951e0" z3="-1.442002084030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.346685944093e0" y3="1.235096863840e0" z3="-1.532709522574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.667200185170e1" y3="5.230978457118e-1" z3="-1.204542595407e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0951,-.0504,.0449;-1.1431,.6646,.025;-1.1441,2.0728,-.0374;.0777,2.8036,.273;2.5623,-.0681,.2967;1.3253,.6789,.1311;1.3242,2.1104,.2634;2.5548,2.8343,.2609;4.972,.0046,.0037;3.7822,.6922,.2173;3.7418,2.0993,.2625;4.9212,2.8584,.0382;7.4076,-.021,.0187;6.1876,.667,.0308;6.2084,2.1124,-.0033;7.4223,2.8138,.3417;9.9002,-.0803,.3015;8.6638,.6806,.0808;8.6516,2.1151,.3189;9.8731,2.8113,.1927;12.3048,-.0092,.029;11.0873,.6479,.2393;11.081,2.0834,.2944;12.2417,2.8192,.3295;14.7193,.0144,.0152;13.5042,.6993,.0519;13.5054,2.142,.0983;14.7453,2.8634,.2531;17.2992,.0396,-.0242;15.9173,.792,-.0091;15.9927,2.169,.3438;17.1563,2.9012,.2074;19.7162,.0426,.0171;18.5187,.7505,.2066;18.3976,2.1323,.2772;19.62,2.8486,.0437;.0369,4.2179,.1093;-1.2269,4.9741,.1056;-1.2328,6.4254,.0689;-.0023,7.1408,.057;2.4745,4.2371,.0441;1.2523,4.965,-.0179;1.2451,6.3914,.0392;2.4247,7.1089,.2722;4.922,4.2645,.2003;3.7043,4.9575,.1117;3.6851,6.372,.2755;4.9446,7.1291,.288;7.414,4.2338,.1447;6.1218,4.9835,.141;6.1431,6.4282,.0949;7.3884,7.1119,.0729;9.8392,4.2201,.0267;8.6338,4.9411,-.0212;8.5898,6.3786,.0482;9.8148,7.0472,.2975;12.2445,4.2288,.2032;11.0439,4.9131,.0828;11.061,6.341,.2463;12.3136,7.1402,.2216;14.7368,4.3203,.2001;13.4835,5.0093,.2103;13.5122,6.4231,.0923;14.752,7.1282,.0583;17.2115,4.3071,-.002;15.9632,5.012,.0014;15.9469,6.3755,.0123;17.1428,7.17,-.0001;19.6282,4.3384,.2047;18.3938,5.0164,.1043;18.4621,6.4114,-.0793;19.7082,7.1429,.2574;-.0027,8.5074,.2795;-1.2381,9.2464,.2843;-1.2642,10.6913,.1891;-.0556,11.4257,.2584;2.463,8.552,.0374;1.1762,9.2226,-.1195;1.1986,10.6831,.0949;2.4694,11.3721,.0819;4.8878,8.532,.0113;3.6737,9.2926,.2759;3.6636,10.6544,.0654;4.8999,11.3811,.057;7.426,8.4939,.2596;6.1962,9.281,-.1188;6.1046,10.7182,.2721;7.3712,11.4049,.2369;9.9061,8.4871,-.0568;8.6498,9.2549,.1271;8.6416,10.6222,.1853;9.8491,11.3577,.1027;12.3256,8.5294,.2011;11.14,9.2506,.2191;11.0887,10.6754,.0629;12.2683,11.3758,.0154;14.7751,8.5396,.2592;13.5792,9.2247,-.0272;13.56,10.7028,.0753;14.7828,11.446,.2415;17.2011,8.6455,.3339;15.9919,9.2804,.2939;15.9971,10.7051,.1829;17.2185,11.3864,.0666;19.6588,8.5619,.2471;18.4501,9.2833,.1756;18.4159,10.6789,-.0007;19.6422,11.3817,-.005;-.0279,12.8117,.1056;-1.2377,13.5315,.0329;-1.2343,14.8992,.1405;-.0235,15.5987,-.0265;2.4346,12.7741,.1884;1.2007,13.5222,.1466;1.2289,14.8987,.1137;2.4176,15.5905,.2319;4.9237,12.7904,.0164;3.6956,13.4949,.2184;3.6778,14.9173,.3553;4.9036,15.5903,.3125;7.3627,12.8313,.0777;6.1297,13.5312,.0009;6.1396,14.9084,.1925;7.3722,15.5907,.2976;9.8302,12.7704,.2092;8.5899,13.527,.2242;8.5792,14.9228,.3236;9.8128,15.5928,.2467;12.3134,12.7998,.0204;11.0622,13.4929,.2104;11.0657,14.9237,.3212;12.2951,15.5867,.2893;14.7425,12.8447,.0753;13.5261,13.5329,-.0014;13.5212,14.9086,.1851;14.739,15.6046,.2987;17.2075,12.776,.1872;15.9802,13.5261,.161;15.9586,14.9231,.299;17.1812,15.611,.2704;19.6629,12.7788,.0352;18.4418,13.483,.2406;18.432,14.9143,.3203;19.6612,15.5833,.2833;.014,17.0022,.1365;-1.2411,17.7105,.2724;-1.2194,19.1522,.0672;.0201,19.8267,-.0194;2.4498,16.9935,.0595;1.2571,17.6955,.0063;1.2364,19.0992,-.0338;2.4899,19.7963,.0425;4.8611,16.9974,.2597;3.656,17.7016,.0516;3.7065,19.0993,-.0498;4.9102,19.8329,-.0431;7.396,17.0036,.185;6.1307,17.7021,.2208;6.1532,19.1305,.0337;7.3848,19.8295,-.0455;9.8223,16.9895,.0376;8.6303,17.6838,.003;8.6146,19.0834,-.0492;9.8385,19.7851,.0506;12.2612,17.003,.1695;11.0202,17.6766,-.0058;11.0639,19.0858,-.0569;12.3005,19.8252,-.0471;14.7786,17.0196,.2504;13.5284,17.708,.2214;13.5405,19.1279,.0304;14.7591,19.8651,-.0552;17.1806,17.0123,.0487;15.9943,17.7146,.0512;15.9914,19.1268,-.0406;17.2083,19.8511,.019;19.6125,17.0013,.2211;18.4011,17.7199,.0053;18.4494,19.1598,-.0217;19.671,19.8788,-.0177;-.3264,16.2609,-1.7007;6.4209,16.9177,-1.9184;13.0602,16.8398,-1.9253;2.1257,14.3819,-1.7238;10.1467,14.3224,-1.8822;17.037,14.1293,-1.8411;.8456,9.8378,-1.2489;6.9202,9.3931,-1.3265;13.8233,9.8413,-1.2382;3.6917,8.2264,-1.4095;10.6207,8.3214,-1.3724;17.8953,7.0436,-1.2133;-1.7626,2.614,-1.2006;5.6542,2.5972,-1.2667;13.7203,2.9568,-1.4562;1.8831,1.3171,-1.442;9.3467,1.2351,-1.5327;16.672,.5231,-1.2045;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="32">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.513441989290e-2" y3="-5.044159416108e-2" z3="4.487524784389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143072515903e0" y3="6.646115289996e-1" z3="2.498350635791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.144089835324e0" y3="2.072848918114e0" z3="-3.739943824660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.773309102321e-2" y3="2.803565613344e0" z3="2.729938741689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.562313888337e0" y3="-6.810062498541e-2" z3="2.966911744220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.325325955528e0" y3="6.788750939686e-1" z3="1.311150859928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324184277345e0" y3="2.110447282031e0" z3="2.633798784192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.554817384377e0" y3="2.834300151804e0" z3="2.609444778700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.972027835802e0" y3="4.628701359048e-3" z3="3.664530622432e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.782170684160e0" y3="6.921709629773e-1" z3="2.172660195714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.741768202940e0" y3="2.099270595790e0" z3="2.625098263935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921211691562e0" y3="2.858435868769e0" z3="3.819901789405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407575512873e0" y3="-2.095965796591e-2" z3="1.867517353279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187641229792e0" y3="6.670305743058e-1" z3="3.077286396379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208442284289e0" y3="2.112389152109e0" z3="-3.341093946502e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422255772815e0" y3="2.813824222761e0" z3="3.416517781540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.900206042455e0" y3="-8.030474913408e-2" z3="3.014747945770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663819444157e0" y3="6.806378236265e-1" z3="8.084253541938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651622251592e0" y3="2.115136911482e0" z3="3.188868774627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873146245278e0" y3="2.811320087773e0" z3="1.927471197859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230479026859e1" y3="-9.226700329291e-3" z3="2.903343624091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108728431617e1" y3="6.479103752869e-1" z3="2.392613351796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108104427685e1" y3="2.083395100181e0" z3="2.943552188365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224166466276e1" y3="2.819189806294e0" z3="3.294609018047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471930895378e1" y3="1.437846985802e-2" z3="1.523597051246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350416888057e1" y3="6.993235074586e-1" z3="5.190614021502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350535308100e1" y3="2.142018416599e0" z3="9.827658598388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474529530731e1" y3="2.863439916793e0" z3="2.531071928686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729921083838e1" y3="3.963976181071e-2" z3="-2.416156671787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591732988370e1" y3="7.920452911164e-1" z3="-9.054479414313e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599268344146e1" y3="2.169037612678e0" z3="3.437622061938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715626320655e1" y3="2.901211317298e0" z3="2.073955958387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971616787053e1" y3="4.264908232117e-2" z3="1.707366343677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851867730363e1" y3="7.505083815281e-1" z3="2.066302580721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839756083283e1" y3="2.132323490233e0" z3="2.771788055335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961997052683e1" y3="2.848636673117e0" z3="4.369416575186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687229236532e-2" y3="4.217882689290e0" z3="1.093443453862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226880353242e0" y3="4.974051309949e0" z3="1.055536157025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232790011254e0" y3="6.425416953768e0" z3="6.887295385959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.288355628388e-3" y3="7.140803360027e0" z3="5.701888991539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474467350821e0" y3="4.237131688195e0" z3="4.413255265950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252336150054e0" y3="4.965046227607e0" z3="-1.793045164951e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245113398024e0" y3="6.391385086808e0" z3="3.921933230659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.424689319002e0" y3="7.108908335766e0" z3="2.722045494889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922016293757e0" y3="4.264490036651e0" z3="2.002651559405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704294227263e0" y3="4.957493457155e0" z3="1.116511221406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685089981237e0" y3="6.372036484953e0" z3="2.755096965927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944586227917e0" y3="7.129087991891e0" z3="2.879808804623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413978080305e0" y3="4.233804537031e0" z3="1.446795620166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121761532102e0" y3="4.983510966547e0" z3="1.409532073121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143098923819e0" y3="6.428164484915e0" z3="9.488250286877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388386490962e0" y3="7.111919715494e0" z3="7.286296807337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839190589022e0" y3="4.220117396099e0" z3="2.666387564606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633822055388e0" y3="4.941067144588e0" z3="-2.119147500886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589819041612e0" y3="6.378569879947e0" z3="4.824024701181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814807181514e0" y3="7.047210415328e0" z3="2.975424243323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224451583421e1" y3="4.228843802532e0" z3="2.031580553157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104387335072e1" y3="4.913126326931e0" z3="8.284316874971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106098190654e1" y3="6.340956583524e0" z3="2.462716926296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231362959986e1" y3="7.140163920421e0" z3="2.216477621468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473684113670e1" y3="4.320339664477e0" z3="2.000869695207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348348509386e1" y3="5.009327270686e0" z3="2.102971618690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351217917877e1" y3="6.423142236439e0" z3="9.225599168285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475202684440e1" y3="7.128162409340e0" z3="5.832808510076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721153770195e1" y3="4.307103461142e0" z3="-2.024760550262e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596323167691e1" y3="5.012035815504e0" z3="1.356701457704e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594691757714e1" y3="6.375499599896e0" z3="1.232281961457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714275732522e1" y3="7.170046323800e0" z3="-1.102303006933e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962819318535e1" y3="4.338416885530e0" z3="2.047493604853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839381284607e1" y3="5.016436758727e0" z3="1.042813913990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846213929998e1" y3="6.411364375471e0" z3="-7.929383398981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970816886043e1" y3="7.142872009335e0" z3="2.573673819753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.704912218850e-3" y3="8.507392391641e0" z3="2.795051466771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238053262660e0" y3="9.246364363616e0" z3="2.843043693584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.264248649801e0" y3="1.069134557473e1" z3="1.890585076475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.564187211336e-2" y3="1.142570584768e1" z3="2.583713970405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463036780744e0" y3="8.551989405760e0" z3="3.742278762645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.176207259289e0" y3="9.222562031885e0" z3="-1.195225325804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198592589298e0" y3="1.068311817374e1" z3="9.494954178728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469446407911e0" y3="1.137214740730e1" z3="8.185826368054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887782939292e0" y3="8.532006768657e0" z3="1.128094446050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673728451690e0" y3="9.292551317315e0" z3="2.758946151873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.663587386986e0" y3="1.065439511573e1" z3="6.540890137287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899861285386e0" y3="1.138106126063e1" z3="5.704186281700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426046116870e0" y3="8.493907082939e0" z3="2.596440312634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.196193836668e0" y3="9.281006777038e0" z3="-1.188140691791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.104551369890e0" y3="1.071816942210e1" z3="2.720540610618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371238169439e0" y3="1.140490194224e1" z3="2.368598304145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.906125851867e0" y3="8.487069688662e0" z3="-5.676545071705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649834231915e0" y3="9.254862758487e0" z3="1.271172079172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641622933709e0" y3="1.062220957399e1" z3="1.852820683194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849079801283e0" y3="1.135769456074e1" z3="1.026687648316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232557976036e1" y3="8.529440215635e0" z3="2.010828776131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113995603846e1" y3="9.250621764204e0" z3="2.190891584536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108866313269e1" y3="1.067543838515e1" z3="6.287870718723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226827218425e1" y3="1.137580449545e1" z3="1.538251564504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477510297849e1" y3="8.539562670375e0" z3="2.592204636007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357915697515e1" y3="9.224739345818e0" z3="-2.722946964503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355998503902e1" y3="1.070284832234e1" z3="7.528418776035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478284836579e1" y3="1.144599380814e1" z3="2.414641824262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720112361961e1" y3="8.645518923497e0" z3="3.338917247718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599189011294e1" y3="9.280427220748e0" z3="2.939250996036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599712410173e1" y3="1.070506650742e1" z3="1.829235389620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721854842825e1" y3="1.138642385359e1" z3="6.664116211416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965876562810e1" y3="8.561893385538e0" z3="2.471264939882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845008448752e1" y3="9.283302505277e0" z3="1.756168722651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841585940107e1" y3="1.067892930349e1" z3="-7.179492043543e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964216473933e1" y3="1.138173667194e1" z3="-4.990906530075e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.786461876172e-2" y3="1.281171979588e1" z3="1.056033011084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237696137624e0" y3="1.353148957078e1" z3="3.290910220165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234282827172e0" y3="1.489922976633e1" z3="1.404987339114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.346401525521e-2" y3="1.559870411999e1" z3="-2.653052949308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.434561393783e0" y3="1.277414528959e1" z3="1.884272456256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200683850932e0" y3="1.352216702134e1" z3="1.465892182389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228865289424e0" y3="1.489869305703e1" z3="1.136642806741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.417600478999e0" y3="1.559048350590e1" z3="2.319454916955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923677579244e0" y3="1.279044379418e1" z3="1.639115841953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695623536470e0" y3="1.349485052391e1" z3="2.183850895132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677826994017e0" y3="1.491725675833e1" z3="3.553478804432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903586044705e0" y3="1.559027567928e1" z3="3.125339920680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362738057947e0" y3="1.283134009940e1" z3="7.768841758950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129749526104e0" y3="1.353116488072e1" z3="9.109607764559e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139558369101e0" y3="1.490843339731e1" z3="1.925335252878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372248650106e0" y3="1.559073190398e1" z3="2.976495875826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830168307649e0" y3="1.277043834634e1" z3="2.092163619623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589914604608e0" y3="1.352698393156e1" z3="2.242213542758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579167602576e0" y3="1.492282468971e1" z3="3.235795088548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812823031236e0" y3="1.559278242912e1" z3="2.467034742855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231342114222e1" y3="1.279976044446e1" z3="2.035290047149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106222566573e1" y3="1.349286355345e1" z3="2.103661831983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106573357434e1" y3="1.492372967317e1" z3="3.211827990124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229511722738e1" y3="1.558673802768e1" z3="2.893389967228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474246149063e1" y3="1.284468907271e1" z3="7.530589713394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352608778232e1" y3="1.353285257918e1" z3="-1.423181329677e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352122641938e1" y3="1.490859952294e1" z3="1.851490449084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473900874993e1" y3="1.560456806591e1" z3="2.986991824254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720747188233e1" y3="1.277603926954e1" z3="1.872050877017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598015806271e1" y3="1.352609295501e1" z3="1.610284505736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595855150061e1" y3="1.492310773873e1" z3="2.989664932774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718115105022e1" y3="1.561104934395e1" z3="2.704176210490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966289837072e1" y3="1.277878191684e1" z3="3.524229820493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844178902409e1" y3="1.348295900986e1" z3="2.406218834710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843197733839e1" y3="1.491434902903e1" z3="3.203060031009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966118962860e1" y3="1.558334973234e1" z3="2.832645148129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.399240046655e-2" y3="1.700218879393e1" z3="1.365205887524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241149537379e0" y3="1.771052476041e1" z3="2.724126183357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219368436177e0" y3="1.915218403939e1" z3="6.723954550892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.006384026089e-2" y3="1.982667838253e1" z3="-1.939508397812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449816199070e0" y3="1.699350209444e1" z3="5.953719004710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257056934315e0" y3="1.769546825408e1" z3="6.259048305582e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236400902939e0" y3="1.909918942524e1" z3="-3.375133738167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489919690113e0" y3="1.979633795112e1" z3="4.248691415760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.861080021670e0" y3="1.699738212309e1" z3="2.597157394250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.656049233956e0" y3="1.770156094072e1" z3="5.163620070137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706483568870e0" y3="1.909930263805e1" z3="-4.983674501609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910213423163e0" y3="1.983285369877e1" z3="-4.313915106534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396048356885e0" y3="1.700364424529e1" z3="1.849767378425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130692697100e0" y3="1.770212935525e1" z3="2.208141544561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153168452528e0" y3="1.913046949042e1" z3="3.369168228386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384778693258e0" y3="1.982946633869e1" z3="-4.547592417376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822321641098e0" y3="1.698947895173e1" z3="3.757607021969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630275822020e0" y3="1.768383277839e1" z3="3.015433243017e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614611074659e0" y3="1.908335604550e1" z3="-4.917431311893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838493907077e0" y3="1.978512531581e1" z3="5.057862907719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226119887384e1" y3="1.700296079917e1" z3="1.694957714339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102017317077e1" y3="1.767661745801e1" z3="-5.835198411493e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106385326864e1" y3="1.908577713289e1" z3="-5.690033826034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230050497176e1" y3="1.982518894730e1" z3="-4.713900819747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477860681820e1" y3="1.701959604670e1" z3="2.503963222230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352840725926e1" y3="1.770798488785e1" z3="2.213504928782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354050908206e1" y3="1.912785872943e1" z3="3.042501427032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475914381461e1" y3="1.986513756099e1" z3="-5.522137331304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718063922424e1" y3="1.701227974638e1" z3="4.866398906396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599425981487e1" y3="1.771462243320e1" z3="5.116703020421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599141163925e1" y3="1.912680807645e1" z3="-4.059554776413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720833699041e1" y3="1.985107735618e1" z3="1.903875788733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961249657493e1" y3="1.700126498985e1" z3="2.211059490080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840106740216e1" y3="1.771991700174e1" z3="5.323671471645e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844936669351e1" y3="1.915980871813e1" z3="-2.172584519656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967095907856e1" y3="1.987875499774e1" z3="-1.765045037320e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-3.263902512334e-1" y3="1.626091827277e1" z3="-1.700730867057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.420900999741e0" y3="1.691767012268e1" z3="-1.918358712111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306019269643e1" y3="1.683975086392e1" z3="-1.925250322118e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.125699137663e0" y3="1.438194848118e1" z3="-1.723754213297e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.014668860098e1" y3="1.432241794621e1" z3="-1.882232756663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.703701485086e1" y3="1.412926699114e1" z3="-1.841105885129e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.456370269013e-1" y3="9.837795164309e0" z3="-1.248874912417e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.920198285564e0" y3="9.393134049161e0" z3="-1.326495134649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.382332674270e1" y3="9.841299167904e0" z3="-1.238169160853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.691685859650e0" y3="8.226441076705e0" z3="-1.409547153691e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.062066743248e1" y3="8.321364961327e0" z3="-1.372430002537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789533086440e1" y3="7.043552687416e0" z3="-1.213314912482e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.762555049270e0" y3="2.613981526058e0" z3="-1.200616359665e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.654225169361e0" y3="2.597229819565e0" z3="-1.266685390418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.372028404051e1" y3="2.956804263300e0" z3="-1.456223628550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.883058395938e0" y3="1.317125907951e0" z3="-1.442002084030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.346685944093e0" y3="1.235096863840e0" z3="-1.532709522574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.667200185170e1" y3="5.230978457118e-1" z3="-1.204542595407e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0951,-.0504,.0449;-1.1431,.6646,.025;-1.1441,2.0728,-.0374;.0777,2.8036,.273;2.5623,-.0681,.2967;1.3253,.6789,.1311;1.3242,2.1104,.2634;2.5548,2.8343,.2609;4.972,.0046,.0037;3.7822,.6922,.2173;3.7418,2.0993,.2625;4.9212,2.8584,.0382;7.4076,-.021,.0187;6.1876,.667,.0308;6.2084,2.1124,-.0033;7.4223,2.8138,.3417;9.9002,-.0803,.3015;8.6638,.6806,.0808;8.6516,2.1151,.3189;9.8731,2.8113,.1927;12.3048,-.0092,.029;11.0873,.6479,.2393;11.081,2.0834,.2944;12.2417,2.8192,.3295;14.7193,.0144,.0152;13.5042,.6993,.0519;13.5054,2.142,.0983;14.7453,2.8634,.2531;17.2992,.0396,-.0242;15.9173,.792,-.0091;15.9927,2.169,.3438;17.1563,2.9012,.2074;19.7162,.0426,.0171;18.5187,.7505,.2066;18.3976,2.1323,.2772;19.62,2.8486,.0437;.0369,4.2179,.1093;-1.2269,4.9741,.1056;-1.2328,6.4254,.0689;-.0023,7.1408,.057;2.4745,4.2371,.0441;1.2523,4.965,-.0179;1.2451,6.3914,.0392;2.4247,7.1089,.2722;4.922,4.2645,.2003;3.7043,4.9575,.1117;3.6851,6.372,.2755;4.9446,7.1291,.288;7.414,4.2338,.1447;6.1218,4.9835,.141;6.1431,6.4282,.0949;7.3884,7.1119,.0729;9.8392,4.2201,.0267;8.6338,4.9411,-.0212;8.5898,6.3786,.0482;9.8148,7.0472,.2975;12.2445,4.2288,.2032;11.0439,4.9131,.0828;11.061,6.341,.2463;12.3136,7.1402,.2216;14.7368,4.3203,.2001;13.4835,5.0093,.2103;13.5122,6.4231,.0923;14.752,7.1282,.0583;17.2115,4.3071,-.002;15.9632,5.012,.0014;15.9469,6.3755,.0123;17.1428,7.17,-.0001;19.6282,4.3384,.2047;18.3938,5.0164,.1043;18.4621,6.4114,-.0793;19.7082,7.1429,.2574;-.0027,8.5074,.2795;-1.2381,9.2464,.2843;-1.2642,10.6913,.1891;-.0556,11.4257,.2584;2.463,8.552,.0374;1.1762,9.2226,-.1195;1.1986,10.6831,.0949;2.4694,11.3721,.0819;4.8878,8.532,.0113;3.6737,9.2926,.2759;3.6636,10.6544,.0654;4.8999,11.3811,.057;7.426,8.4939,.2596;6.1962,9.281,-.1188;6.1046,10.7182,.2721;7.3712,11.4049,.2369;9.9061,8.4871,-.0568;8.6498,9.2549,.1271;8.6416,10.6222,.1853;9.8491,11.3577,.1027;12.3256,8.5294,.2011;11.14,9.2506,.2191;11.0887,10.6754,.0629;12.2683,11.3758,.0154;14.7751,8.5396,.2592;13.5792,9.2247,-.0272;13.56,10.7028,.0753;14.7828,11.446,.2415;17.2011,8.6455,.3339;15.9919,9.2804,.2939;15.9971,10.7051,.1829;17.2185,11.3864,.0666;19.6588,8.5619,.2471;18.4501,9.2833,.1756;18.4159,10.6789,-.0007;19.6422,11.3817,-.005;-.0279,12.8117,.1056;-1.2377,13.5315,.0329;-1.2343,14.8992,.1405;-.0235,15.5987,-.0265;2.4346,12.7741,.1884;1.2007,13.5222,.1466;1.2289,14.8987,.1137;2.4176,15.5905,.2319;4.9237,12.7904,.0164;3.6956,13.4949,.2184;3.6778,14.9173,.3553;4.9036,15.5903,.3125;7.3627,12.8313,.0777;6.1297,13.5312,.0009;6.1396,14.9084,.1925;7.3722,15.5907,.2976;9.8302,12.7704,.2092;8.5899,13.527,.2242;8.5792,14.9228,.3236;9.8128,15.5928,.2467;12.3134,12.7998,.0204;11.0622,13.4929,.2104;11.0657,14.9237,.3212;12.2951,15.5867,.2893;14.7425,12.8447,.0753;13.5261,13.5329,-.0014;13.5212,14.9086,.1851;14.739,15.6046,.2987;17.2075,12.776,.1872;15.9802,13.5261,.161;15.9586,14.9231,.299;17.1812,15.611,.2704;19.6629,12.7788,.0352;18.4418,13.483,.2406;18.432,14.9143,.3203;19.6612,15.5833,.2833;.014,17.0022,.1365;-1.2411,17.7105,.2724;-1.2194,19.1522,.0672;.0201,19.8267,-.0194;2.4498,16.9935,.0595;1.2571,17.6955,.0063;1.2364,19.0992,-.0338;2.4899,19.7963,.0425;4.8611,16.9974,.2597;3.656,17.7016,.0516;3.7065,19.0993,-.0498;4.9102,19.8329,-.0431;7.396,17.0036,.185;6.1307,17.7021,.2208;6.1532,19.1305,.0337;7.3848,19.8295,-.0455;9.8223,16.9895,.0376;8.6303,17.6838,.003;8.6146,19.0834,-.0492;9.8385,19.7851,.0506;12.2612,17.003,.1695;11.0202,17.6766,-.0058;11.0639,19.0858,-.0569;12.3005,19.8252,-.0471;14.7786,17.0196,.2504;13.5284,17.708,.2214;13.5405,19.1279,.0304;14.7591,19.8651,-.0552;17.1806,17.0123,.0487;15.9943,17.7146,.0512;15.9914,19.1268,-.0406;17.2083,19.8511,.019;19.6125,17.0013,.2211;18.4011,17.7199,.0053;18.4494,19.1598,-.0217;19.671,19.8788,-.0177;-.3264,16.2609,-1.7007;6.4209,16.9177,-1.9184;13.0602,16.8398,-1.9253;2.1257,14.3819,-1.7238;10.1467,14.3224,-1.8822;17.037,14.1293,-1.8411;.8456,9.8378,-1.2489;6.9202,9.3931,-1.3265;13.8233,9.8413,-1.2382;3.6917,8.2264,-1.4095;10.6207,8.3214,-1.3724;17.8953,7.0436,-1.2133;-1.7626,2.614,-1.2006;5.6542,2.5972,-1.2667;13.7203,2.9568,-1.4562;1.8831,1.3171,-1.442;9.3467,1.2351,-1.5327;16.672,.5231,-1.2045;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.5298081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35766.1063114</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1459800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-45087.7334373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-34886.1244945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-6.4177520</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.8024683</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35756.7770376</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8223930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.8591266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35760.4855217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.6016413</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7450097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35763.4609568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.6399851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0957398</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35767.7760136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5779762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.0472252</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35770.4344738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4080363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4326774</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35773.1653332</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3260479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.7882354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35774.5054846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3804742</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.4016007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.7474684</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4258280</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8956151</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.2239835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4383886</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.6401510</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35777.7813607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4474125</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.9637116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.4411633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3370133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0891872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35781.1692397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3984739</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.9265106</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35782.2876665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3852831</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.5433781</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.2127712</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3860810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.0420190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.5114978</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3726856</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.6968249</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35785.9762102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4003791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.4815400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.6548253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3368713</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9065377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.5458558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3790707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.1761944</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35792.7094222</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3308489</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.2487175</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.7020859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3880649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.4641260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.9549026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4017056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.6215514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.1994367</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3253916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.8321221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.6510031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2934665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5521959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35797.6407855</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3985387</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5998236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35798.2708265</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4107380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.1533984</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.8029278</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3390194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5904040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.5095618</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3519074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3839901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.4467598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3501607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6802886</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.8928923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3456705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0414397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.3654645</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3615499</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4493574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.2815337</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3620951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5443948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35801.6347608</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3618937</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6923528</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.0996116</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3587015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6929861</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.2637587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3542580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5882502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.8869819</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3284266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.4252432</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.7075137</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3387721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9847285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.5609116</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3691239</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0965125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.3186739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3524067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8256687</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.3886252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3379080</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.2732208</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.9679557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3691817</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7466747</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.4001347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3401748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.6542131</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.4674289</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3343811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3223858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5330397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3197788</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8186332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5948011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3637393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7231620</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.9012120</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3617241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0559829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.9806555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3198816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7598767</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.1287685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3674501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2459035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.4445531</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3318429</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6383784</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.4545996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3343838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4664434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.5573633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1209527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.6228965</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3509303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3474032</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.8319207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3174691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7211270</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.8758688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2900467</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1910582</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.0107996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3950326</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1218776</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.2740483</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3042854</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6097347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.2866897</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3289236</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5466434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3536035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2961106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6588844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.4328817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3797703</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4771330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.5265575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3482912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3531501</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.6813101</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3815256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.7259623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3906841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0120330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9497682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3314370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9641910</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.9535596</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3192115</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0653412</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.0382794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2939222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3472243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.0755807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3553686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3560822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.1843204</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3208491</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0190016</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.2671839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2762469</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8274824</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3461908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4270008</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9326785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4975511</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3124042</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5031758</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5048579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3295250</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0650433</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5525797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2840704</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6319021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5889042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3524534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6118336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.6639035</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3469726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.8709580</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7293032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3273076</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.8669816</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.7625861</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3763332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.2799511</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9057268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3412261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5151867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8977345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3219666</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4386097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9744452</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2898359</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1829584</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9966294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3626718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4162061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.0707835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3411922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.1163256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.1455575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2800057</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0678071</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.2232848</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4103731</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.1127399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.3162460</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3401970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6952575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.3031627</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3405517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8138639</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.3370031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2874494</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7592790</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.3523336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3545468</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9093900</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.4194011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3598329</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.3101711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.4240462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3053578</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2354190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.4593905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3454257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.9064366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5468653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3550251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9816316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5220639</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3197841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.5723797</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.5936107</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2659975</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6945436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.6029677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3877351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1300234</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.6408720</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3923670</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0329661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.6614368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3267687</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8959253</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8102559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3561912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.0150677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7614131</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3649891</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9016773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8706770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2967887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5449947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8613164</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2451056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3530807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8784893</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3650317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2508267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.8978753</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3774268</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7835001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9243662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2699224</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7854128</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9495380</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3024644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2628550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9582336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3992236</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8318625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0542339</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3064840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7857267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0350549</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2847411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2940174</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0357707</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3583069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.0024721</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0709181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3726248</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.2958600</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0741316</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2922742</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.5704595</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.0776734</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3356737</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3364537</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1150805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3689432</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2354330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1966006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3219827</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4004773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1683737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3068163</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4737645</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1439435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3600423</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5820073</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1948599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3727585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4951445</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2182890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3018599</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.1369091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2436427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3274027</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.3709691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2460638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3740725</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9840533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3261968</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3277462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4473513</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2972914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2986363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5294800</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.2704706</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3720587</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3328586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3214354</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3812104</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.8011366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3058064</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3161948</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9637420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3371738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2764387</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4514002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3234033</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3555484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7959799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4062816</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3347408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3111756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3763943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3055550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7502347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3378907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3769165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9149047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3889160</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4004155</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4755297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3984355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3236799</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9578152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4184477</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2819768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6583663</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3913671</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3383283</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7009834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4617912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3492557</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1281522</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4347205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2979364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8024632</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.3916744</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3851955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7255134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4543061</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3966639</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.4534238</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4205275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3517531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5888100</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4557964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2796153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.6028912</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5240913</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3540743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8456970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5510772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3338349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4427571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5057281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2905237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7814929</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4721905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3844461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7059766</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5210478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4034035</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6773610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5290543</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3368636</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2581201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5222780</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2596261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7420266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4946097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3299218</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6779207</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5589990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3456869</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6648567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5318390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2959406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9145204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4875096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3844504</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0682812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5412641</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4056249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.3801805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5087631</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3580776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5294341</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5497105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2957930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9215698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6236295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3328504</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3914554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5555330</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410563</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.9551579</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5449985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3443367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0802122</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5249703</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3866925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0449476</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5607398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4064959</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5664141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5891931</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8565164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6259714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2624602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4108805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6220096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3492398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2733268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6561730</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3301921</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6571114</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6334764</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3046357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6259619</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6011868</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3728088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8068421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6401105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4033947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.7106650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6374609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3447024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.0895085</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6376081</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2700515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.4767239</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6020925</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3409189</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8505214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6720038</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3408368</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3539014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6376473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3116178</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7704586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6090787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3712374</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.5196451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6537347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3866186</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6795230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6652208</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3363685</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.6526541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6648814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2811429</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5021151</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6350593</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3347975</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2692559</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7134598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3369904</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8720679</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6749726</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3113106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7633240</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6445714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3750811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7714880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6843030</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3912165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2727997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6875533</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3281408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8367235</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6873562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2877516</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5375617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6565696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3302174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4386773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7295752</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3417534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1350197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6901610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3140642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8437082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6567748</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3785882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8095154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7019007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3924809</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3456148</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7047637</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3251445</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4883478</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7039037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2859214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5444630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6789836</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3290390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2498699</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7525378</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3403203</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9791351</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7076298</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3151843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8670880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6751694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3813787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8402295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7188780</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3952420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7999870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7266695</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3219686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1870584</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7205850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2938613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5966454</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6799987</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3196707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3511358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7527814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3437363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2337217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7153455</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3180400</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.628326</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.354116326097e0 8.738016360707e-1 -2.466248051810e-1 8.306707062295e-1 -1.701148760729e0 4.402469505288e-1 2.242740648093e-1 2.696102809409e0 2.393928469965e-1 3.715433432165e-1 1.224766611528e0 -5.338862541900e-1 9.166513651581e-2 -7.736059824859e-2 -8.564327836343e-1 1.880430864960e0 -1.277835866388e-1 -2.165465361459e0 -8.954505593441e-1 4.937833183353e-1 -8.739981735674e-1 -5.719732643442e-1 -1.739426845887e-1 2.439611392208e-1 -4.723792715830e-1 -2.111272833132e0 2.849835040593e-1 -1.913170071264e0 -7.148919608011e-1 5.327969506235e-1 -7.324657965651e-1 6.624916291271e-1 7.214498374260e-2 1.262765711383e0 -1.199828890953e0 -1.090760406355e0 -7.067063068738e-1 -6.897172997469e-1 -3.739928138999e-1 1.349069049694e0 -2.127687212119e-1 2.258907357560e-1 1.649417393616e-1 5.394583686739e-1 -4.692912264506e-1 1.268313333592e0 1.001979777666e0 -5.652159739231e-1 -1.194487567467e0 -3.308890052526e-1 -1.043578423257e0 
1.529651247867e0 7.340713560160e-1 -1.715814796266e0 -1.424258623439e0 4.199659200898e-1 -1.463948167083e-1 -6.112402172690e-1 5.445063488108e-1 4.338373197349e-1 -4.496242739721e-1 -1.776856092357e0 2.890192035489e-1 -1.074160441649e-1 3.439265404857e-1 2.843190802429e-1 -3.364230319342e-1 3.437761759530e-1 2.123978052532e-1 1.030391345931e0 2.392993316978e-1 -1.812875942267e-1 -1.000123799243e0 -8.018843787134e-1 1.945444519220e-1 1.096756818818e0 -1.704218808659e-1 -1.007735353595e-1 -4.081447143681e-1 1.641708382566e0 -1.986558777179e0 6.395286740611e-1 1.066058224805e0 -3.460974007948e-1 -2.318304212055e0 -1.191226196291e0 -3.483063671641e-1 2.800054010410e0 -1.158591204757e0 -4.566737249720e-1 -2.438351327525e0 1.762293728505e0 -4.998284040091e-1 2.359924994182e0 -1.499064213176e0 5.825567278603e-1 5.976712701435e-1 -1.513351954885e0 4.249046574301e-1 -7.837515398765e-1 9.631979726297e-1 1.247280830919e-1 -6.462536358341e-2 5.312559921698e-1 -7.913275622483e-1 1.212633819493e0 1.708380655774e0 
-3.273117372962e-1 -1.028220149878e0 2.837760269619e-1 6.070510317135e-2 1.257386621933e-1 -1.566377129633e-1 -1.162708187537e-2 1.210977763873e0 -5.498175625004e-1 9.346104845179e-1 1.506801212872e-2 -1.090018832619e0 8.653132440944e-1 4.093132858394e-1 6.551229568974e-1 6.509059074908e-1 2.308301883510e-1 -6.032286131071e-1 5.803349495050e-1 -1.912233908101e-1 3.937076355278e-1 3.587656338535e-1 1.227854817304e0 -1.007662312337e0 -5.342881550360e-1 4.771671916606e-1 2.096412292226e0 2.879740857925e-2 -4.885037557027e-1 1.106717430308e0 1.029067698001e0 5.485050523786e-1 1.098366734938e0 2.839250158606e-1 -1.458256244255e0 -1.821382983964e0 -2.641053790700e-1 -1.316059773693e0 4.036164707220e-1 7.358603229687e-2 1.875537135005e0 -5.543106596346e-1 6.550360540733e-2 -1.960735987738e-1 -8.711225755826e-1 7.900201966096e-1 -1.341789095702e-1 -8.521742741108e-1 3.711525142772e-1 -3.519065484211e-1 -7.765574938898e-1 3.822927923999e-1 -1.547537660450e0 2.716963260321e-1 7.339968351468e-1 1.332970705491e0 
-6.100131337179e-1 5.970576147759e-1 1.453708865940e0 -7.667616271927e-1 -6.213234048090e-1 1.362587657340e0 6.125413294638e-1 5.153413155362e-1 1.016574613777e0 2.092637316222e0 8.151055986431e-1 -7.473115016125e-1 1.174502436342e0 -5.460166890939e-3 -1.525939468708e0 -1.257211325117e0 2.640797766028e-1 -7.886091025633e-1 -6.779853669272e-1 -1.363903388860e-1 5.146283088870e-1 -3.466853866103e-1 -3.083114816925e-1 1.019307817448e-2 -8.803494607807e-1 5.703848630928e-1 2.717186066526e-1 1.185961582392e-1 1.188375011587e0 -1.397242488070e0 -3.636326072970e-1 9.127886536786e-1 -1.356420028749e-1 -1.643177539746e0 1.878531352473e-1 -8.083640477193e-1 2.605537920527e0 3.254264080473e-1 1.315149124655e0 1.823146289700e0 1.154159480592e-1 9.415708761005e-1 -1.346849815426e0 2.032242878459e-1 1.528480638885e0 -1.811602915750e0 -3.106477574734e-1 5.678788053083e-1 2.687398463558e0 7.693317878022e-1 -1.386758383614e0 -6.323399360574e-2 -6.747642235846e-1 -2.147081983915e0 -4.431121597215e-1 2.336942042033e-1 
1.276952464803e0 6.715233454577e-1 -9.169593874374e-2 9.234382150824e-1 -8.525759730958e-1 1.576578084489e-1 3.327284781146e-1 -5.926908321744e-1 -3.399677151528e-1 2.071931571305e0 -2.564287468902e0 -2.530105352598e-1 4.225951786133e-1 -5.137406784009e-1 2.281957459213e0 -7.158751215129e-1 4.695399925482e-1 -1.165325167267e0 -1.485620376320e0 1.095493001359e0 1.915014858901e-1 -1.088273692459e0 -5.040678713350e-1 -9.517654888505e-1 1.364775782447e-1 -5.581166699111e-1 -7.960231347323e-1 9.382263185828e-1 1.268149006692e0 7.635678221716e-1 4.121581006741e-1 -1.265458535815e-1 5.846168570503e-1 -2.218482749255e-1 1.343561749993e0 -1.513427723104e0 3.268627905509e-1 7.280877725955e-1 -2.726028035044e-1 1.819308996133e0 1.715744571273e-1 -3.944185707344e-1 -4.505250223353e-1 -4.854262809078e-1 -2.864129283143e-1 3.351122477049e-1 -9.754742503832e-1 -4.926439102146e-1 -3.314087370067e-2 -1.135302857605e0 3.835960827983e-1 -1.384938365604e0 2.230491671733e0 2.276243973980e-1 -1.929055404258e-1 6.601244245759e-1 
3.424635598211e-1 7.038443947279e-1 -1.174296448094e0 5.948052362082e-1 -1.443201522308e0 3.200880915167e-1 -1.807677448108e0 -5.003394828685e-1 -7.451343656367e-1 4.265465251668e-1 1.782929600625e0 1.573118752522e0 2.473646149171e-1 2.474660542203e0 -2.051415802516e0 2.890969506160e-1 -1.003194500106e0 8.136721266570e-2 1.421396739175e0 3.191229955040e-2 -3.156882216554e-1 -1.715692157982e0 5.650255973952e-1 -2.204660355419e-1 -5.433877386027e-1 9.530003189006e-1 -2.946972578155e0 -6.890252961772e-1 -1.454958710554e0 8.832949056296e-1 1.575154913987e-1 -1.267999646017e0 4.260650936500e-1 6.568488826021e-1 -9.392070384748e-1 -1.369034979914e-1 1.883971710712e-1 5.832362826196e-1 -1.306328989451e0 1.389207402201e-1 -1.581572178301e0 -5.115641363891e-3 2.939815382393e-1 1.289367878801e0 -1.638677949436e-1 5.904736007036e-1 1.069545051328e-1 -4.408866312181e-1 3.796857114663e-1 4.707717456823e-1 -2.031112928162e-1 2.549356058733e-1 -6.272280976873e-1 -1.743451325875e0 5.258743073006e-1 -1.262700121363e0 
2.135803273001e-1 2.412802338339e-1 3.657687082321e-1 4.788108862671e-1 -2.464924660434e0 1.012857561347e0 2.583861417463e-1 -7.311768116355e-2 1.012142111437e0 -2.900985439767e0 -1.988134027253e-1 -5.538975874824e-1 1.648024696367e-1 -1.672612479827e0 2.770109414633e0 1.285662223666e0 1.101867381997e-1 -1.429535932837e0 1.185502673382e0 5.560359769250e-1 -4.700421050831e-1 -3.173900404095e-1 -3.457416176229e-1 -2.630209993848e-1 -1.467376217823e0 -5.655695542269e-1 -3.400041071250e-1 5.787485590629e-1 -2.485180262521e-2 6.467481866781e-1 -1.346793232173e0 8.197904927311e-1 3.529960658425e-1 -1.106216805876e0 7.914407719228e-1 -3.863172888423e-1 4.039124121485e-1 2.482692030291e-1 -7.321091098423e-1 9.918995698929e-1 -3.318900978584e-1 -1.688950120300e-1 4.968653467774e-1 -2.043578816961e-1 4.843450279374e-1 -1.680821644206e0 -2.075157702810e-1 7.018510459867e-1 -1.069639801838e0 -3.616456968887e-1 9.400813230379e-1 5.554463735376e-1 -4.717756016890e-1 -1.651724050374e0 -2.307479504967e-1 4.594568005974e-1 
4.174595469737e-1 -3.134383793277e-1 -6.557924822676e-1 -2.908482473853e-1 -1.459596270326e0 -5.887458158270e-1 -8.242373941629e-1 8.848380347019e-1 -2.089582731032e-1 1.190345828912e0 -1.268794674921e0 4.763461570375e-1 -5.576270676019e-1 -6.494324742661e-1 6.954090718310e-1 -2.704779924903e-1 1.599549982829e-1 1.949583548352e-1 6.786645752806e-1 8.174060056728e-1 -1.899167833107e-1 1.058276440238e-2 1.620524873006e0 -5.718603562998e-1 4.348256893247e-1 -1.021952048453e0 -1.657443557682e-1 2.627922729471e-1 -5.059668810502e-2 -3.293472373716e-1 1.076799159529e0 4.374241889877e-1 -4.225797397600e-1 -8.132392200777e-1 1.847586795989e0 5.311459763356e-1 8.311995344257e-2 2.871790958890e-1 -6.335764332392e-1 -2.925757793871e-1 -1.273264853532e0 -1.988222108649e-1 -8.476489046192e-1 7.136401754971e-1 -1.851439236191e-1 -1.498999734365e0 1.608024054369e0 -1.749531385736e0 -6.087906762977e-1 1.016076657002e0 -1.172918669587e0 -6.315477165132e-1 -1.246222566965e0 1.263801876537e-1 6.167813878671e-1 
-2.188359503299e-1 5.417249885308e-1 1.342482486011e-1 -7.630700752523e-1 4.490168399073e-1 -1.569589233437e0 1.080767272816e0 9.258718415235e-2 8.629803431913e-1 -6.487216662670e-2 4.429737016567e-1 -2.190018835164e-1 1.451790047461e0 2.614722707360e-1 1.912092710660e0 9.078425850283e-1 -2.500758447703e-1 1.659491408980e0 -7.286985307392e-1 3.727191971664e-1 -2.544386940423e-1 6.444575033778e-1 3.884247979839e-1 1.532508326272e0 1.216021099513e-1 2.894129987939e-1 -1.390214815682e0 -1.399156066718e-1 -7.366708897277e-1 -2.846598484496e-1 3.662136526222e-1 -1.572744667993e0 -5.289544061022e-1 -4.376183732244e-1 -2.257072876239e-1 1.410063185322e-1 -5.421393478242e-1 5.416169695072e-1 2.526783821139e-1 -1.100482903234e0 4.421293008594e-1 -2.037257960411e0 7.496816245125e-1 1.084282737759e-1 -4.085280876759e-1 9.545257506627e-1 3.542621103742e-1 6.951004615284e-1 8.074548752712e-1 2.523556777766e-2 1.445062063459e0 -2.993203221565e-1 -9.219987535536e-1 1.994977017034e0 8.861497368260e-1 9.488926972126e-2 
3.262622721111e-1 6.211430575014e-1 3.731884602179e-1 -2.252218387885e-3 -2.111086672360e-1 3.847685395325e-1 -1.235675193101e0 -6.845442939988e-2 -6.181193019702e-2 4.183590566361e-2 5.095599377023e-1 -1.471126468227e0 -3.313977555799e-1 3.516167880413e-1 -2.995435461894e-1 -2.672053831466e-1 -5.325942116854e-1 5.830622635951e-1 1.277845757968e0 -5.904647314734e-1 5.618377260576e-1 -1.610627160837e0 5.792925216973e-1 1.967222617970e-1 3.073157492567e-1 1.574001637358e0 2.558622616879e-1 8.218124502179e-1 -8.256724904456e-1 -2.047800372346e-1 1.624749648635e0 1.359101536175e0 -5.455823817702e-2 1.393646379351e0 3.658793688826e-1 7.227918663057e-1 -1.163263690258e0 -7.202963938072e-1 3.732944684483e-1 6.291148572359e-1 -1.816946283511e-1 3.499965759816e-1 1.376535296898e0 -5.445229967872e-1 3.699052059333e0 3.275934801963e-1 3.510914347012e-1 1.507821058661e0 -3.777261366334e-1 4.092520515942e-1 1.536626231033e0 -1.123610449936e0 2.302601777485e-1 9.965069319431e-1 8.204167421694e-2 2.026619119193e-1 
1.034950588402e0 -3.147155697334e-1 -2.333783652146e-1 9.365438627408e-1 1.317987781260e0 2.680157873351e0 -3.305584229900e0 -1.471821542451e0 -1.884517086452e0 -8.272134254238e-1 -1.341370571367e0 1.706742487047e0 -1.849156950804e0 8.617522856918e-2 2.028648674968e0 5.058751585368e-1 -1.824064128779e0 2.598485978038e0 6.221623399866e-1 -3.661015936785e-1 -1.055706082720e0 -1.736841231668e0 -9.587409020812e-1 -7.052486475676e-1 -8.431112332758e-1 -6.146935134117e-1 -5.297896840748e-1 1.791785261227e-1 9.363731671533e-1 -2.219371186231e0 1.938184867158e0 -2.673775019083e0 -4.398301545180e-1 1.833444758503e0 -1.686966950053e0 -1.027329539894e0 1.279476225867e0 -3.618169192753e-1 3.002451806051e-1 -1.433122250382e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.064817394003e-1 -1.926199521841e-1 2.913313873335e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.699052059333e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.010109704354e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.699052059333e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009383220209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928617138006e-1 5.089925105939e-1 4.445965792461e-1 7.667386185889e-1 4.459760398131e-1 5.129501872275e-1 1.774006813005e-1 4.941973459602e-1 4.968262179081e-2 3.465689504107e-2 3.303419439748e-3 3.245597056886e-2 4.557063683778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994608923991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846029294570e-1 5.163000624826e-1 4.434803251099e-1 7.480567062651e-1 4.274755516594e-1 5.059470031103e-1 1.794124343917e-1 5.268398474265e-1 4.735203592938e-2 2.757732582681e-2 3.284908658319e-3 3.577494107604e-2 4.850485259786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996094972107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939430895694e-1 5.822399743053e-1 3.736849835618e-1 6.066122140202e-1 3.832787237811e-1 5.568212494647e-1 2.916625593417e-1 5.127502199744e-1 5.417267414507e-2 6.854764570916e-2 5.907089006828e-2 5.610173748635e-2 5.720901067941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047702154830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103168847929e-1 4.972802844188e-1 4.785677983194e-1 8.220786297336e-1 4.958987820603e-1 4.675210064501e-1 1.678886603260e-1 4.545788500495e-1 4.685597602352e-2 2.943565029033e-2 5.897832897129e-3 2.579608692726e-2 4.558571254151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998126074703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890627281536e-1 5.308877412616e-1 4.740723866965e-1 7.489999469313e-1 4.754076398698e-1 4.837472081724e-1 1.620451307296e-1 4.663706817857e-1 4.758344797046e-2 3.599228900891e-2 9.450388876850e-3 2.905147280019e-2 4.545501244553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.895088751079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.680785630874e-1 6.171706662368e-1 3.764539908754e-1 5.683416585691e-1 3.925368917070e-1 5.510495924697e-1 2.411040283595e-1 5.477552974681e-1 5.101827161190e-2 4.780370908329e-2 3.514573169551e-2 4.986876893465e-2 4.876158098048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929066578134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.239352780171e-1 5.875030725963e-1 4.212784416843e-1 6.176571650993e-1 4.149559172375e-1 5.181694783394e-1 2.007060999710e-1 5.412333898812e-1 4.803427072698e-2 3.767083644742e-2 2.404608218299e-2 4.481792982359e-2 4.905861612669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981394930688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678586442208e-1 5.349466619742e-1 4.344731150347e-1 7.065219954827e-1 4.336234529627e-1 5.184256885966e-1 1.971429117849e-1 5.107636720121e-1 4.820972434885e-2 3.776051109805e-2 9.422656027430e-3 3.442979714614e-2 4.781609999846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991852918139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606513431718e-1 5.267339718687e-1 4.450015931497e-1 7.306853911868e-1 4.357532510588e-1 5.042936045988e-1 1.965325269375e-1 5.240868705755e-1 4.714832655522e-2 3.260111721230e-2 4.377197338825e-3 3.541773053939e-2 4.856999394577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981105115036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760278254904e-1 5.237141628046e-1 4.304260596341e-1 7.073641749999e-1 4.347002401399e-1 5.156257022217e-1 2.037407608926e-1 5.157841715667e-1 4.724258886659e-2 3.429722105234e-2 6.996710632037e-3 3.710082719042e-2 4.808466954471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012616730408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863521801600e-1 5.141909057675e-1 4.275339985969e-1 7.385876331110e-1 4.607671173465e-1 5.202423795613e-1 1.934455038678e-1 4.985256916820e-1 4.827801312674e-2 3.535411589355e-2 7.591473125061e-3 3.257060385175e-2 4.917711431763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957709447135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.693483203281e-1 6.028233870500e-1 3.700737696584e-1 5.695411827691e-1 3.737951967876e-1 5.743178341155e-1 2.856864415140e-1 5.392565557716e-1 5.213995628278e-2 5.521989674708e-2 5.641038240877e-2 5.687512341392e-2 5.222140028794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010230084272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889655983848e-1 5.110254239317e-1 4.499151866209e-1 7.703612096393e-1 4.439016922353e-1 5.037398703669e-1 1.751138128033e-1 5.026902863609e-1 4.816157967483e-2 3.296345283188e-2 2.769726298173e-3 3.278263195456e-2 4.783961316936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996500680724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828151602434e-1 5.177452150221e-1 4.419902124147e-1 7.395754918548e-1 4.308277148390e-1 5.036474536697e-1 1.832292323194e-1 5.322358590757e-1 4.692672475621e-2 2.741140211627e-2 3.759805460705e-3 3.746425623451e-2 4.887215271732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973002388405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.769299158089e-1 6.000831956333e-1 3.653674295849e-1 5.777148265281e-1 3.769031938876e-1 5.549090843133e-1 2.908340159307e-1 5.404982489532e-1 4.963833658895e-2 6.461210192563e-2 6.367766711652e-2 5.643918533808e-2 5.539518679538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049745025884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948800338792e-1 5.061187930344e-1 4.827473662053e-1 8.235393307781e-1 4.961511530501e-1 4.656373479063e-1 1.687802033757e-1 4.569454327216e-1 4.642528578217e-2 2.895312269078e-2 7.013678218924e-3 2.595500877159e-2 4.659826947019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011599978167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712099914484e-1 5.407435313452e-1 4.693382305124e-1 7.499905260552e-1 4.818579489120e-1 4.902865440829e-1 1.679908926962e-1 4.700712786563e-1 4.703316958970e-2 3.638710172567e-2 1.062511433343e-2 2.950359496734e-2 4.656205384272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.881569622472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852896190631e-1 6.063587970680e-1 3.999701920387e-1 5.666945725887e-1 3.898379447084e-1 5.346242630525e-1 2.376910536272e-1 5.385781082185e-1 5.005882393042e-2 4.406652771963e-2 3.342411909548e-2 4.757079154745e-2 4.740480981359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976952096693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617549858816e-1 5.579389839303e-1 4.545446568610e-1 6.829530110675e-1 4.359087997601e-1 4.893647090653e-1 1.819300828415e-1 5.280898126138e-1 4.620314429758e-2 3.311041595149e-2 1.588888890890e-2 4.030751586191e-2 4.895708965209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962154752686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660104067973e-1 5.364832820198e-1 4.121585385526e-1 6.831019066996e-1 4.252829090163e-1 5.329190144002e-1 2.023342673418e-1 5.230730251678e-1 4.733946099872e-2 4.003017746091e-2 1.061924155264e-2 3.467678927753e-2 4.812573340077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984541719409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649340223548e-1 5.252646964447e-1 4.415244829619e-1 7.329605672106e-1 4.366225033500e-1 5.078145564203e-1 1.916578530506e-1 5.194794797691e-1 4.654296521497e-2 3.137109905440e-2 3.744194035555e-3 3.486497898695e-2 4.776032055539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977321731964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709584969783e-1 5.283952849970e-1 4.353142137008e-1 6.956085714420e-1 4.221447440391e-1 5.130706792166e-1 2.007868526902e-1 5.335141029170e-1 4.616404645547e-2 3.535356589427e-2 7.773009818613e-3 3.837791845031e-2 4.986024536453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002714431864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793440412831e-1 5.181631213036e-1 4.199711451620e-1 7.396255799159e-1 4.466304509985e-1 5.176705491748e-1 1.986988682771e-1 5.129447178757e-1 4.660957051025e-2 3.300328156433e-2 5.001411220391e-3 3.646444671694e-2 4.858724786105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006312711996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697728024897e-1 5.331145437415e-1 4.489472558617e-1 7.435200162868e-1 4.493768431603e-1 5.062198440758e-1 1.806053693559e-1 5.010016342949e-1 4.699434345180e-2 3.244944496092e-2 9.307693308247e-3 3.684561438379e-2 4.815730662416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000115159125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879626030411e-1 5.127668429128e-1 4.297427985108e-1 7.499551767834e-1 4.517426620843e-1 5.180813843120e-1 1.826419529867e-1 5.047998354701e-1 4.805572829505e-2 3.349740127903e-2 3.858637688367e-3 3.056196715814e-2 4.644816860328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009274232505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807450894540e-1 5.141748916983e-1 4.382015032412e-1 7.628726684796e-1 4.394673726052e-1 5.018177735976e-1 1.835883332348e-1 5.209752155340e-1 4.687651765711e-2 3.123805755293e-2 2.759983567059e-3 3.668748683733e-2 4.986933904566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.892474739208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.708069683992e-1 6.132766548085e-1 3.853999519080e-1 5.581104565999e-1 3.975137614266e-1 5.406118896868e-1 2.450263137804e-1 5.463471601482e-1 4.651794271644e-2 5.513412659508e-2 3.721980029417e-2 4.415834239457e-2 5.235137045044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939812096160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607453902302e-1 5.693490871884e-1 4.371440857061e-1 6.306335941960e-1 4.308579531835e-1 5.113024728657e-1 1.828170588314e-1 5.208924303160e-1 4.742407015781e-2 3.454713066222e-2 2.214371974271e-2 4.401119121330e-2 4.794391186642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996812680648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.161889185410e-1 5.754359019368e-1 3.746491991419e-1 6.465017858670e-1 3.897944094743e-1 5.384986569403e-1 2.666267071525e-1 5.052423771677e-1 5.114459930092e-2 6.240294538343e-2 5.792910247062e-2 5.409322652879e-2 5.830485074278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990416458089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051011081312e-1 5.805322741923e-1 3.978946959963e-1 6.046206964001e-1 3.712127326556e-1 5.488942709273e-1 2.897761124214e-1 5.048197386880e-1 5.410982169568e-2 5.969950386188e-2 6.039293166827e-2 6.064566213467e-2 5.271690931658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047360737104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665367212103e-1 5.214649762293e-1 4.856098894795e-1 8.037813900557e-1 4.759950286783e-1 4.648998390750e-1 1.836294696943e-1 4.839910126135e-1 4.676421805902e-2 2.716038974566e-2 6.976825008052e-3 3.138684207520e-2 4.916413518013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977093367068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851941631345e-1 5.180491996953e-1 4.300799461284e-1 7.107325108726e-1 4.604365584797e-1 5.152826713125e-1 1.945662773986e-1 4.921577009376e-1 4.763133518174e-2 3.550562044929e-2 5.146590420678e-3 3.684590449403e-2 4.546488856326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000224590214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722332125692e-1 5.203125268670e-1 4.504161365355e-1 7.463511885146e-1 4.430668209536e-1 4.995191664545e-1 1.901306443853e-1 5.101554519277e-1 4.692335005901e-2 3.308310194353e-2 4.181088483771e-3 3.534271239063e-2 4.850918912988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006083552252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708496034608e-1 5.246206595949e-1 4.493898250719e-1 7.257585398850e-1 4.650263020349e-1 5.104135578604e-1 1.988072040275e-1 4.934966782393e-1 5.068971683853e-2 3.485365774581e-2 6.533768684961e-3 2.971091484480e-2 4.593312396342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017182396641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002004004189e-1 5.048484933009e-1 4.527606548050e-1 7.863436198256e-1 4.753631669758e-1 4.993273715412e-1 1.711171140385e-1 4.656916357224e-1 4.897001015427e-2 3.280477228241e-2 4.773421493801e-3 2.825118753513e-2 4.673054854665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989321009919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340357485792e-1 5.656870735807e-1 4.042882333301e-1 6.228278571241e-1 4.098896281743e-1 5.214271844628e-1 2.628016457625e-1 4.964608867998e-1 5.044749176880e-2 5.228063339656e-2 5.951688475579e-2 5.615060055004e-2 5.350714163427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979135204015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085715446105e-1 5.073905456285e-1 4.588705803718e-1 7.332757627076e-1 4.615154176183e-1 4.954371631845e-1 1.683197815818e-1 4.802584052858e-1 4.780463705090e-2 3.669988628164e-2 4.215159217279e-3 3.265027832969e-2 4.412604214713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001922725306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152566785811e-1 4.999845061232e-1 4.660846987588e-1 7.758717631878e-1 4.565519564558e-1 4.780244037492e-1 1.604491177496e-1 4.899069360180e-1 4.587920363798e-2 3.252247303474e-2 2.880542184765e-3 3.136606959594e-2 4.714437622896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994824769898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792904752608e-1 5.179929118761e-1 4.400883807791e-1 7.487768513722e-1 4.574034516650e-1 4.997656937449e-1 1.796309479112e-1 5.063994527835e-1 4.554441181987e-2 3.420153036215e-2 2.828524019617e-3 3.370281409393e-2 4.919932420930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998058532251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863835827086e-1 5.151405188880e-1 4.655040031924e-1 7.511155520932e-1 4.347113150450e-1 5.013105832523e-1 1.795188152840e-1 4.998815139699e-1 5.008132050328e-2 3.337535103642e-2 3.604503438299e-3 3.289284246514e-2 4.453863037429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992673541930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826987417091e-1 5.174618199434e-1 4.548136812233e-1 7.448379479627e-1 4.534866630116e-1 4.963763320700e-1 1.803893947735e-1 4.998639865545e-1 4.606166774097e-2 3.176270465733e-2 4.096452444907e-3 3.410353832401e-2 4.672061151470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992836980006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805395209630e-1 5.151582470033e-1 4.395947782867e-1 7.756653467889e-1 4.589920813165e-1 4.995872871243e-1 1.728612551064e-1 4.907903565384e-1 4.663232243364e-2 3.320899929030e-2 2.391798757817e-3 3.068527098054e-2 4.672971541646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998101506885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897340264732e-1 5.139500294236e-1 4.434161954833e-1 7.433850757698e-1 4.731996223346e-1 5.035782484841e-1 1.784565199431e-1 4.880298735101e-1 4.605028119100e-2 3.565781083336e-2 3.872927709332e-3 3.221661019281e-2 4.655428553688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019701568487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967981994888e-1 5.166238364192e-1 4.708548054068e-1 7.815189337824e-1 4.734242534694e-1 4.589514933229e-1 1.665056557659e-1 4.898454661631e-1 4.504531989707e-2 2.939486242029e-2 7.801085421752e-3 3.492975753829e-2 4.800789939074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013492785294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746345652180e-1 5.239559992740e-1 4.441570280976e-1 7.382380207335e-1 4.541088823302e-1 5.041907049491e-1 1.884519230673e-1 5.191348132892e-1 4.710084928236e-2 3.015874705515e-2 4.833450649777e-3 3.518269089094e-2 4.934511045643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989035148889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762868133833e-1 5.190406505992e-1 4.371005119360e-1 7.479194674206e-1 4.420061764473e-1 5.075043856228e-1 1.843788713291e-1 5.112544104407e-1 4.659364674341e-2 3.199055189838e-2 3.090383734977e-3 3.420058156693e-2 4.766869776630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971072458980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192319181682e-1 5.076310534948e-1 4.528911604043e-1 7.335138841952e-1 4.578394111756e-1 4.940543066495e-1 1.632834776245e-1 4.767355707294e-1 4.730941371216e-2 3.560532649296e-2 6.309249484551e-3 3.168538394844e-2 4.498230290065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028819228297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916178564189e-1 5.158342833054e-1 4.660308850769e-1 7.959718846296e-1 4.722157968053e-1 4.697121501577e-1 1.694519613780e-1 4.855687917231e-1 4.575565169083e-2 2.759719438054e-2 7.937594768591e-3 3.412546099923e-2 4.699971696317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978650901194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.182347152250e-1 5.040362309497e-1 4.651228998318e-1 7.329720629399e-1 4.550472723581e-1 4.867120135594e-1 1.670176159108e-1 4.861250780901e-1 4.693515241257e-2 3.494859987409e-2 5.247950850938e-3 3.133057533729e-2 4.492073385445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989709364125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140921288590e-1 5.018414186003e-1 4.493648339871e-1 7.725738415194e-1 4.670953304438e-1 4.888272305872e-1 1.618433653146e-1 4.771054322091e-1 4.601797494047e-2 3.175400082667e-2 2.879812783480e-3 3.060355993028e-2 4.571043412340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986514661815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781970571241e-1 5.204470966769e-1 4.466388725037e-1 7.354441653539e-1 4.561912147483e-1 4.974803704003e-1 1.802984982208e-1 5.061747576485e-1 4.508455070899e-2 3.277661934544e-2 3.140692214501e-3 3.711108992403e-2 4.752967694605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019246338443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820473427338e-1 5.078136517992e-1 4.543094135704e-1 7.584267763655e-1 4.271006455264e-1 5.001301848273e-1 2.088825161548e-1 5.153772828288e-1 4.771880896677e-2 3.149528113356e-2 3.650068543849e-3 3.574633385066e-2 4.654803214189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996919213051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598950814521e-1 5.234233161242e-1 4.389648880949e-1 7.539140293899e-1 4.396356818802e-1 5.093748306551e-1 1.955932810816e-1 5.138546534351e-1 4.685740730061e-2 3.061102641615e-2 3.099515962758e-3 3.422949279690e-2 4.746600846139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990173450638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736893502371e-1 5.201381147889e-1 4.418589331161e-1 7.624356528872e-1 4.536684740625e-1 4.982180067122e-1 1.767312879305e-1 5.019440799072e-1 4.609213302941e-2 3.139997074450e-2 2.795336932265e-3 3.356186306425e-2 4.764024722558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986891326030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836876033526e-1 5.186593320090e-1 4.411428441762e-1 7.235813426672e-1 4.638409085171e-1 5.047149306605e-1 1.828076482975e-1 5.007033990192e-1 4.596772492768e-2 3.446191063496e-2 4.376687971752e-3 3.555108627129e-2 4.739590752550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015442514912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909375738552e-1 5.306646241539e-1 5.197939788049e-1 7.652506822969e-1 4.762414907867e-1 4.332034400048e-1 1.528542582589e-1 4.877700076913e-1 4.426302364249e-2 2.505742675116e-2 9.247735812973e-3 3.234682603247e-2 4.781144682058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982968090175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876167645285e-1 5.189022855567e-1 4.314990833304e-1 7.197003676072e-1 4.432916912107e-1 5.149617715192e-1 1.871549491660e-1 5.075513844987e-1 4.849818418411e-2 3.617998393447e-2 6.293238623618e-3 3.491856028983e-2 4.639982572586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987309401679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.576155948992e-1 5.278465593167e-1 4.351867538090e-1 7.333181806059e-1 4.333485635366e-1 5.090611474974e-1 1.925542504090e-1 5.300209053029e-1 4.632848882076e-2 3.290141812208e-2 3.164510415202e-3 3.635265661026e-2 4.961037233407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979555398763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.252454226798e-1 5.016444358009e-1 4.519294462225e-1 7.432836111332e-1 4.632538733271e-1 4.924047547924e-1 1.617696496243e-1 4.770048589952e-1 4.708019177971e-2 3.488107748929e-2 5.490802394586e-3 3.033781069881e-2 4.522946382567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997482597202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979198339632e-1 5.094473191701e-1 4.348905377804e-1 7.476592839289e-1 4.570126098123e-1 5.110153416470e-1 1.813049471270e-1 4.894020778702e-1 4.891635080080e-2 3.713049303693e-2 4.456108828319e-3 3.267407268918e-2 4.565362054770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970366374782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887260434462e-1 5.285477893080e-1 4.390288672738e-1 7.122103004446e-1 4.443583280633e-1 4.927015802589e-1 1.750059890711e-1 5.163874075798e-1 4.595925162212e-2 3.559789563921e-2 8.263983658729e-3 3.515990746130e-2 4.841903095502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998308292813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.096513092059e-1 5.064666954960e-1 4.470747010995e-1 7.615691849407e-1 4.534651993340e-1 5.021491789974e-1 1.673218327864e-1 4.855557695704e-1 4.769777599740e-2 3.721530811669e-2 4.073047645143e-3 3.061797871934e-2 4.545031090389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992965490197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705136319219e-1 5.228237989249e-1 4.407354516064e-1 7.496133247937e-1 4.454263588871e-1 5.094885236152e-1 1.773126224763e-1 5.100237708712e-1 4.749869738000e-2 3.551460630389e-2 2.655953580391e-3 3.367840160712e-2 4.768034822904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002253593859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880117792943e-1 5.131389125505e-1 4.548422376242e-1 7.681712143496e-1 4.452053869734e-1 4.932259739023e-1 1.759026697432e-1 4.989774231206e-1 4.754815575938e-2 3.306066897285e-2 3.511124345806e-3 3.396070921102e-2 4.669733801209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992877876695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.651684292678e-1 5.251079934487e-1 4.458543291592e-1 7.491977094156e-1 4.515719237219e-1 4.977872681970e-1 1.867383359760e-1 5.046313008774e-1 4.599000258035e-2 3.217653596902e-2 4.057545993849e-3 3.708387389055e-2 4.751262819773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003667159026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.622497464881e-1 5.230690063524e-1 4.547948956572e-1 7.497631875872e-1 4.370247230829e-1 5.090920789589e-1 1.958868623980e-1 5.064367281031e-1 4.827096148221e-2 3.505950746621e-2 3.441474227841e-3 3.206087488117e-2 4.651711234106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999636145279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769597181810e-1 5.167710357933e-1 4.132343179533e-1 7.326343542780e-1 4.526857731714e-1 5.427763385750e-1 1.967729795712e-1 5.015270757014e-1 5.068916756741e-2 3.835534697653e-2 3.446683752455e-3 2.762457920063e-2 4.615877455748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989382579915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.277009622270e-1 5.750245627379e-1 3.938474467754e-1 6.347420290727e-1 3.980862420524e-1 5.368305805001e-1 2.580852128871e-1 4.899629893701e-1 5.250212338522e-2 5.275733407199e-2 5.938342363460e-2 5.807193006694e-2 5.238774313385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004240361597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109364179552e-1 5.076933775969e-1 4.874301228781e-1 7.640119443674e-1 4.571090557005e-1 4.511824610508e-1 1.625335710422e-1 5.029403894230e-1 4.422749252095e-2 2.525029422675e-2 3.991037309899e-3 3.769358127722e-2 4.924061624812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022747156659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744981034446e-1 5.172561013943e-1 4.486263430229e-1 7.498631933975e-1 4.368869021239e-1 5.039726024315e-1 1.944635123875e-1 5.277045386141e-1 4.930068331203e-2 2.965395809075e-2 4.166354826657e-3 3.691422160194e-2 4.944064201177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998618682300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973431863413e-1 5.795419075118e-1 3.851303200888e-1 5.995921165500e-1 3.768828696284e-1 5.475605384902e-1 3.002150153445e-1 5.195811861322e-1 5.263407173226e-2 7.034550505727e-2 5.735766907779e-2 5.255475015210e-2 5.987954619375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021352828833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894018054352e-1 5.165935930470e-1 4.614343124215e-1 7.715376198911e-1 5.076014902851e-1 4.887387359277e-1 1.748096885049e-1 4.538128372850e-1 4.642331070473e-2 3.244946682791e-2 6.191468876923e-3 2.680137130218e-2 4.555712832367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024344239055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762097597352e-1 5.296712540491e-1 4.865470987952e-1 7.629444983570e-1 4.876151661788e-1 4.909300582377e-1 1.771233791169e-1 4.576706179889e-1 4.843622812259e-2 3.195900244860e-2 8.137956193275e-3 2.408461283446e-2 4.301460699691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987949521960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960392601599e-1 5.107802380309e-1 4.407007033356e-1 7.548077223340e-1 4.459675979937e-1 4.991623429602e-1 1.749885579833e-1 5.014284875515e-1 4.514183396939e-2 3.212278405476e-2 3.351378597142e-3 3.518112591479e-2 4.827748907509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986265381205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882513772794e-1 5.145147930739e-1 4.382028573931e-1 7.372240980204e-1 4.414174069108e-1 5.033897952670e-1 1.852622779001e-1 5.119684586985e-1 4.607331041679e-2 3.317109792129e-2 4.821362788561e-3 3.394824504043e-2 4.802030049478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006374430206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864358550864e-1 5.191658590147e-1 4.653188550958e-1 7.588107899546e-1 4.634642609911e-1 5.011903041840e-1 1.734550536318e-1 4.738367854622e-1 4.869586897928e-2 3.626812719949e-2 5.409308847948e-3 2.952151806131e-2 4.480184369731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.888359148697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.378188706279e-1 5.857003488550e-1 4.442784337255e-1 5.702716993837e-1 3.823608947471e-1 5.218643219421e-1 2.081166326488e-1 5.371623786443e-1 5.052817256479e-2 3.558554914158e-2 2.434961220460e-2 3.985659238488e-2 5.046564182662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064003750893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.658465434639e-1 5.973287747224e-1 3.553320898473e-1 5.814144971342e-1 3.763816482984e-1 5.391839270551e-1 3.411711970183e-1 5.633841019398e-1 6.586150193067e-2 6.780450969523e-2 7.564525398408e-2 7.693728882550e-2 5.771241697864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928761323152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.295926932922e-1 5.827799496876e-1 4.273127027442e-1 6.045254001615e-1 4.076964137160e-1 4.848684853807e-1 2.168351512407e-1 5.468744164609e-1 4.990487672566e-2 3.935643126658e-2 3.996478213584e-2 5.073365675458e-2 4.831636358514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006172078893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805018403204e-1 5.116308274316e-1 4.420183561349e-1 7.609610772562e-1 4.411022017859e-1 5.109146753918e-1 1.923913531381e-1 5.001131502388e-1 4.849023234010e-2 3.564827938467e-2 3.866312402372e-3 3.186391058427e-2 4.666986248433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.884092365272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.307405736376e-1 5.909659101807e-1 4.409490542088e-1 5.625229347147e-1 4.031856106296e-1 5.255105233255e-1 2.129267428148e-1 5.094378837962e-1 5.184279420607e-2 3.783960522439e-2 2.621667067615e-2 4.274632561748e-2 4.920773624013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994869861517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.089145367584e-1 6.014019211884e-1 4.690230476800e-1 6.787058448447e-1 4.886257732318e-1 5.151550176286e-1 1.721341977629e-1 4.633634344715e-1 5.003494584294e-2 5.175098506300e-2 1.960563189492e-2 2.930175680585e-2 4.685276834343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010569363604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721399645895e-1 5.155289255837e-1 4.504920847278e-1 7.332397785408e-1 4.356212247726e-1 5.093394368238e-1 2.153663699824e-1 5.114190396192e-1 4.769175271037e-2 3.300075811919e-2 4.533891769876e-3 3.665351934619e-2 4.554261701832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987528428889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716752276605e-1 5.239489113942e-1 4.354050598291e-1 7.215192353253e-1 4.510993698385e-1 5.159932494526e-1 1.926456429508e-1 5.078811620056e-1 4.733043448590e-2 3.441643208954e-2 3.684324232264e-3 3.473413910041e-2 4.719524052407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967005849750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.462147208255e-1 5.878342755306e-1 4.693648047754e-1 6.573396012779e-1 5.103297676212e-1 5.000115736738e-1 1.677054751924e-1 4.395617181967e-1 4.843301379007e-2 4.795906542692e-2 2.138379337484e-2 2.571443635598e-2 4.515360370857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010214421348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848556390916e-1 5.917276374924e-1 4.050456517713e-1 5.787829451485e-1 4.087868590230e-1 5.176744572791e-1 3.192142491976e-1 4.854795285752e-1 6.050953123924e-2 6.879997887281e-2 7.056383679305e-2 6.628658357473e-2 5.248752328923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017809664287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935069844510e-1 5.251492413157e-1 5.236482298661e-1 7.746973619538e-1 4.662466124327e-1 4.284409224017e-1 1.569068739788e-1 4.945686441068e-1 4.322610580887e-2 2.256906754357e-2 8.135051191791e-3 3.305691218125e-2 4.765765705531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979654719952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.289214263635e-1 5.012208948498e-1 4.640988448119e-1 7.419620506100e-1 4.668793174096e-1 4.840867203162e-1 1.574452913504e-1 4.726759481820e-1 4.741282768821e-2 3.418492803781e-2 4.801261081988e-3 3.145384459585e-2 4.451136465464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956151106271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.608261455360e-1 6.079815167996e-1 3.969209685923e-1 5.531992460007e-1 3.933599615887e-1 5.293444083999e-1 3.036796794376e-1 5.150104591227e-1 5.639171927556e-2 6.297432205765e-2 6.282031782161e-2 6.521663282682e-2 4.842572881202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969005766499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820737953435e-1 5.343285055733e-1 4.386996635933e-1 6.851481940440e-1 4.404968701606e-1 5.292918568781e-1 1.897050354961e-1 4.916142540391e-1 5.142660940228e-2 3.485769537891e-2 9.950901455304e-3 3.524579840408e-2 4.616658673066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000404395876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945304914948e-1 5.079019524571e-1 4.338936692643e-1 7.600029091832e-1 4.530081478980e-1 5.153348619038e-1 1.862741598405e-1 4.851311358455e-1 4.937694561255e-2 3.464747604891e-2 3.491312420200e-3 3.245425983943e-2 4.435707406731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980946815525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683035623955e-1 5.237779919592e-1 4.369770211475e-1 7.411509529576e-1 4.419321006230e-1 5.121125535359e-1 1.828384649621e-1 5.084202623547e-1 4.682343752556e-2 3.467682416293e-2 2.497549180378e-3 3.492565687736e-2 4.651043784289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996493040957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735539185917e-1 5.296476420933e-1 4.446752184064e-1 7.113419195942e-1 4.282681652545e-1 5.237483940772e-1 2.019466361687e-1 5.107616478518e-1 5.035964879296e-2 3.120852989880e-2 1.015381706292e-2 3.328158950109e-2 4.754591366338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940482880928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282889324756e-1 5.938606563960e-1 4.307411569810e-1 6.203386195063e-1 4.705838701025e-1 5.207666682714e-1 1.857708171179e-1 4.953819375848e-1 4.648665381486e-2 4.511142037467e-2 2.210594422867e-2 3.052495469464e-2 5.052124937987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014108534978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753811844025e-1 5.148535179494e-1 4.523122875976e-1 7.446698530253e-1 4.394705972935e-1 4.938244134215e-1 2.054807037493e-1 5.216664681416e-1 4.576165409155e-2 3.038566591714e-2 3.741332286123e-3 3.733433736847e-2 4.922651973392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996474500600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869074930857e-1 5.133119606572e-1 4.505065059964e-1 7.447513156374e-1 4.341545755964e-1 5.073485481497e-1 1.829805006177e-1 5.092014791716e-1 4.736816782333e-2 3.634601126998e-2 3.489219467743e-3 3.233568922412e-2 4.777303390258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002652245848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811835965429e-1 5.295540913378e-1 4.745639162269e-1 7.344229921666e-1 4.675662988752e-1 4.938419595377e-1 1.702270062649e-1 4.898850169639e-1 4.681792534916e-2 3.286514532264e-2 8.076455393008e-3 2.685751881210e-2 4.679032305506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026828858814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.524013272016e-1 6.078760344111e-1 3.469616296103e-1 5.723945686883e-1 3.661460849113e-1 5.459315693696e-1 3.220589768335e-1 5.843874720542e-1 5.926544812736e-2 6.378026868429e-2 7.435228901658e-2 7.738900364129e-2 5.388418626463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933115627722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.082775825036e-1 5.936197105861e-1 4.053653237623e-1 6.093690568584e-1 3.975576713950e-1 4.942738555842e-1 2.308822526387e-1 5.545721279244e-1 5.111089262256e-2 4.570820828787e-2 4.280700258727e-2 4.981745046092e-2 4.975449251053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016393971673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908775469427e-1 5.138004365324e-1 4.653730836650e-1 7.741315059962e-1 4.636589031072e-1 4.986035459201e-1 1.721192704682e-1 4.752272558939e-1 4.904890852100e-2 3.516635537039e-2 5.286969648098e-3 2.862030990069e-2 4.447987970759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008166275563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873858899069e-1 5.201502377214e-1 5.126658469210e-1 7.503053828271e-1 4.622432717752e-1 4.270388619473e-1 1.735201227332e-1 5.139391195798e-1 4.230287392394e-2 2.289359082951e-2 5.653853092650e-3 3.885536572499e-2 5.121185857987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999415136234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719035112642e-1 5.204017649302e-1 4.371766823147e-1 7.369665667482e-1 4.316899911825e-1 5.126264785268e-1 1.954065246270e-1 5.215917703935e-1 4.767400381718e-2 3.422140365907e-2 3.024878694775e-3 3.683660711703e-2 4.989495295869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979375360255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867563630906e-1 5.159390731252e-1 4.350385333327e-1 7.376432607230e-1 4.342627320832e-1 5.056637944672e-1 1.846673088243e-1 5.136600590739e-1 4.580136193039e-2 3.310332163042e-2 3.902745965197e-3 3.526405068441e-2 4.767275532396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999918769601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.525935275225e-1 5.289313423805e-1 4.368449537061e-1 7.334703015259e-1 4.321544707456e-1 5.238560679930e-1 2.036303533312e-1 5.224217501119e-1 4.829590379859e-2 3.251930149475e-2 3.217144535090e-3 3.410846293297e-2 4.787518952257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993132803809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713859678633e-1 5.208285128672e-1 4.345060700275e-1 7.380777569823e-1 4.332911435938e-1 5.146769389716e-1 1.909752421057e-1 5.211640055641e-1 4.736714589473e-2 3.471161754785e-2 2.609589281892e-3 3.552977881183e-2 4.800903429710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990177512434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733456781125e-1 5.198394907147e-1 4.402695031191e-1 7.300604607439e-1 4.277524289044e-1 5.135691978546e-1 1.986514864872e-1 5.181340590092e-1 4.820026415625e-2 3.420691307297e-2 4.978058773563e-3 3.453317726693e-2 4.663679421869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984061308404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610711259479e-1 5.281847405515e-1 4.345735856213e-1 7.374951139302e-1 4.365330352978e-1 5.161693968901e-1 1.854098293572e-1 5.178634651488e-1 4.783136583904e-2 3.393152530894e-2 2.876196825826e-3 3.457775651959e-2 4.754417116616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990696517233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616193106975e-1 5.278065240423e-1 4.377779740263e-1 7.343941704006e-1 4.362922003788e-1 5.209592750270e-1 1.878333659935e-1 5.168832486876e-1 4.811288403050e-2 3.530393042805e-2 2.845627543408e-3 3.315164911622e-2 4.771635686157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997843996564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697587312063e-1 5.208875875926e-1 4.413348916162e-1 7.394989086758e-1 4.351547026737e-1 5.147790498753e-1 1.950001625336e-1 5.153261839378e-1 4.819250072875e-2 3.489990963097e-2 3.502095379775e-3 3.263491078925e-2 4.687436192370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984139336057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596516361623e-1 5.276970626361e-1 4.285226710595e-1 7.341347066476e-1 4.338295187141e-1 5.288708153269e-1 1.936137470753e-1 5.109896957256e-1 4.904485040983e-2 3.681995713273e-2 2.621697604471e-3 3.258123183377e-2 4.576174572908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008499481150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637964007126e-1 5.273453586185e-1 4.324770112701e-1 7.251296504132e-1 4.191810549093e-1 5.348124215547e-1 2.084066090495e-1 5.218631792682e-1 4.856240136887e-2 3.893320012999e-2 8.930923372579e-3 3.274570811743e-2 4.631556236518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.897480081254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.563720689435e-1 6.187360546045e-1 3.774164238224e-1 5.441176653305e-1 3.852624206889e-1 5.577830546413e-1 2.654456097467e-1 5.613697444523e-1 5.090703404126e-2 4.952884278727e-2 3.722442295223e-2 4.574385988566e-2 4.757287935799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990591712983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997062447619e-1 5.162476440092e-1 4.308788508168e-1 7.464804067357e-1 4.482577038809e-1 5.147688559918e-1 1.694013332555e-1 4.928124307592e-1 4.699514893530e-2 4.072555886355e-2 7.314738213761e-3 3.053911727437e-2 4.646367948453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960057835716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.453053983752e-1 5.581441852620e-1 4.126502083245e-1 6.764589350426e-1 4.186215719947e-1 5.391369421933e-1 1.901812281432e-1 5.325070562188e-1 4.971867508846e-2 3.930161994833e-2 1.349221515142e-2 3.766262046793e-2 4.687717950600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942942114547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880597520333e-1 6.005120061226e-1 4.045925815677e-1 6.206798855010e-1 3.884183438895e-1 5.614774358049e-1 2.175648150883e-1 5.588125946254e-1 5.106825013416e-2 4.079949915452e-2 2.149742444404e-2 3.994658495971e-2 4.951294122170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970146849837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.411436853783e-1 5.566104081611e-1 4.297496874432e-1 6.870822115768e-1 4.220634013495e-1 5.244378337643e-1 2.011267201214e-1 5.249238306487e-1 4.692795160366e-2 3.997611990502e-2 1.455559168021e-2 3.347363948702e-2 4.807576871751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983197215685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709425837049e-1 5.224723901446e-1 4.334351027570e-1 7.448010755456e-1 4.480650441481e-1 5.141724714896e-1 1.854389199939e-1 5.027674640445e-1 4.747211910306e-2 3.268619819718e-2 3.257987155786e-3 3.079750997148e-2 4.688834942888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969534917090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036471535731e-1 5.166943020773e-1 4.475825248283e-1 7.085664898629e-1 4.402722296828e-1 5.048237903488e-1 1.746620410966e-1 5.044162456194e-1 4.771682677938e-2 3.328928564985e-2 7.642259480208e-3 3.387356128078e-2 4.634820681058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999730969022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868875581726e-1 5.180826947004e-1 4.550345372986e-1 7.522606382000e-1 4.321699984308e-1 4.945534121160e-1 1.801193260136e-1 5.134888580962e-1 4.637572910997e-2 2.931588464039e-2 6.770389643565e-3 3.625105126540e-2 4.842089133428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990099454922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703969883411e-1 5.236350339682e-1 4.390086699650e-1 7.266773692680e-1 4.294751006116e-1 5.151962420859e-1 1.942846356598e-1 5.240901905018e-1 4.751858764919e-2 3.329875987756e-2 3.646013502898e-3 3.488049231734e-2 4.799137117355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983391172414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797112395359e-1 5.188454959253e-1 4.455098171445e-1 7.453172891165e-1 4.396498953668e-1 5.006471460763e-1 1.808013091750e-1 5.122858642476e-1 4.683121557875e-2 3.103018354892e-2 3.672240825852e-3 3.147366275646e-2 4.761581311566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987270406479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604390353427e-1 5.279070058441e-1 4.396654117725e-1 7.422464845200e-1 4.437025004132e-1 5.176653367856e-1 1.890854802933e-1 5.029948387249e-1 4.879938381142e-2 3.327154576600e-2 3.123119805740e-3 3.239632865176e-2 4.597393474746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981230288219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700419504233e-1 5.237504480860e-1 4.363420924031e-1 7.089130336602e-1 4.229965305824e-1 5.216897497918e-1 2.070813898522e-1 5.213543961350e-1 4.788096315850e-2 3.470597519401e-2 6.420649521589e-3 3.393469308447e-2 4.611841632641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991516541154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730398102467e-1 5.231631851219e-1 4.300743652856e-1 7.282277573927e-1 4.206574987267e-1 5.165677755652e-1 1.963686464727e-1 5.324237806657e-1 4.766684177104e-2 3.273437596640e-2 6.219804210547e-3 3.635613160716e-2 4.801656812210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994210346184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983262349976e-1 5.143246692259e-1 4.295690067819e-1 7.463778168675e-1 4.503502531255e-1 5.170338969139e-1 1.780151063496e-1 4.933812238443e-1 4.763434562984e-2 3.624211181882e-2 7.387930571618e-3 2.923880207527e-2 4.632894798206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968658238135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895976438679e-1 5.224228612132e-1 4.342151438783e-1 7.020160921378e-1 4.375928443538e-1 5.212997765317e-1 1.797222132925e-1 5.110061080408e-1 4.855027104505e-2 3.466851698220e-2 6.687626061748e-3 3.443418603174e-2 4.644495469843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998131667451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.615617562724e-1 5.280276431249e-1 4.325133835328e-1 7.207377280253e-1 4.169663372804e-1 5.240820887930e-1 2.051954427484e-1 5.368716928235e-1 4.830215530705e-2 3.099282336216e-2 5.426757026143e-3 3.801610409858e-2 4.943775505612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949507468817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.550477070871e-1 5.471525482580e-1 4.281495267546e-1 6.703474699346e-1 4.122710531218e-1 5.230864583711e-1 1.964324906671e-1 5.374548184366e-1 4.689378609522e-2 3.623725893862e-2 1.240281915980e-2 3.548578680759e-2 4.854574518487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995945228642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877409756478e-1 5.133641274082e-1 4.463876280056e-1 7.668189242892e-1 4.506614767148e-1 4.981445524784e-1 1.773185589574e-1 4.965924993942e-1 4.631556094963e-2 3.188073700928e-2 3.447873612394e-3 3.076870299596e-2 4.650361117862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949294515021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699398321378e-1 5.447142301341e-1 4.312852973354e-1 6.796268620843e-1 4.309657619974e-1 5.154019021348e-1 1.833921231480e-1 5.168438054304e-1 4.746025158563e-2 3.494741450324e-2 1.294071282960e-2 3.468341734655e-2 4.709290435359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981431922099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626441301147e-1 5.419456760210e-1 4.435331133387e-1 7.125286355290e-1 4.144332410294e-1 5.044035033444e-1 1.908908868083e-1 5.333652863328e-1 4.699073634873e-2 3.154135788881e-2 1.223128983254e-2 3.820192435836e-2 4.872214115229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999874794669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763128295216e-1 5.219479834472e-1 4.320896793561e-1 7.295781084643e-1 4.259087488446e-1 5.111751576057e-1 2.030109655599e-1 5.282203353763e-1 4.737996397184e-2 3.246465846961e-2 8.569890156753e-3 3.504419916673e-2 4.817227472792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996194816940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675328567856e-1 5.233390176722e-1 4.488804528722e-1 7.374718119537e-1 4.300747800893e-1 5.066552723769e-1 1.932439391237e-1 5.227646094872e-1 4.702362121651e-2 3.438427469996e-2 3.706278758521e-3 3.306903919087e-2 4.804886271367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989806051164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532162735182e-1 5.309647882224e-1 4.391934363679e-1 7.374518615484e-1 4.374102745497e-1 5.192980248104e-1 1.918076600306e-1 5.125105062298e-1 4.874122507762e-2 3.473730373039e-2 3.249776821775e-3 3.516757684460e-2 4.605734341242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977075246356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640650465128e-1 5.278787043201e-1 4.298755101422e-1 6.981024102860e-1 4.214973857241e-1 5.289319217127e-1 2.076503844320e-1 5.269793803464e-1 4.804181204276e-2 3.557687973912e-2 6.373511934749e-3 3.587977280263e-2 4.622252635990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992499572065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696554395141e-1 5.229504546432e-1 4.371188425787e-1 7.379103241611e-1 4.287494930666e-1 5.128702170071e-1 1.956778123446e-1 5.222568257260e-1 4.754408063372e-2 3.276522567582e-2 3.636491904708e-3 3.381927122690e-2 4.754509358202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975085481217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.672958035261e-1 5.395693136048e-1 4.152306495448e-1 7.015103935728e-1 4.357303991847e-1 5.374258948529e-1 1.884736904247e-1 5.126317758347e-1 4.862651742746e-2 3.910723932735e-2 1.071258749249e-2 3.139004205720e-2 4.738117436739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946530037145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.484445239854e-1 5.547940490995e-1 4.162747224132e-1 6.723967319974e-1 4.087497127842e-1 5.335429428525e-1 1.973677454238e-1 5.332073609408e-1 4.855295398995e-2 3.478319098783e-2 1.457706999449e-2 3.650930750231e-2 4.732972517344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991816494955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.637829635953e-1 5.353730153525e-1 4.273050534099e-1 7.083486117209e-1 4.143246884940e-1 5.267639767046e-1 1.966709764378e-1 5.406404243366e-1 4.848221854422e-2 3.383494278866e-2 9.685554709010e-3 3.766644852559e-2 4.893762033567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969447273714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711201055459e-1 5.333036309834e-1 4.380975895860e-1 6.971264596819e-1 4.303914628656e-1 5.126103683565e-1 1.910524546541e-1 5.222815814782e-1 4.698869231426e-2 3.544759343258e-2 9.893057097936e-3 3.314109649362e-2 4.799318122416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990611009412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729089229769e-1 5.218558940565e-1 4.326575711775e-1 7.440579073746e-1 4.492570517011e-1 5.184545281926e-1 1.879797221147e-1 5.022388577168e-1 4.787261802965e-2 3.275979935375e-2 3.450504678010e-3 3.063305972603e-2 4.648457231376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976620111219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887313300331e-1 5.227678798425e-1 4.396247337842e-1 7.178486984644e-1 4.328654203802e-1 5.070572077827e-1 1.816051001376e-1 5.156323176615e-1 4.715965146989e-2 3.143716180389e-2 8.986981567443e-3 3.531595427155e-2 4.758767401985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988993517846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897050901599e-1 5.197526343695e-1 4.458399187993e-1 7.337426627659e-1 4.235467958317e-1 5.032930456804e-1 1.796453287582e-1 5.244734412927e-1 4.708508442182e-2 3.069602364588e-2 6.479083023994e-3 3.625456884187e-2 4.847984025527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992772818402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661767496156e-1 5.234326255138e-1 4.362286615085e-1 7.410800680738e-1 4.377875657454e-1 5.112602944703e-1 1.941235280281e-1 5.165808316566e-1 4.660083365144e-2 3.178966094468e-2 3.458598814554e-3 3.587305939947e-2 4.838034097986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926400030435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.189308238358e-1 5.945829924036e-1 4.347781897356e-1 6.062703029526e-1 4.062159361967e-1 5.242117593769e-1 1.994641761740e-1 5.442112224360e-1 4.887335019788e-2 3.795019953106e-2 2.384767486222e-2 3.991786647721e-2 4.714553625507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005781715625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156248286574e-1 5.042610207790e-1 4.796489352067e-1 7.789742713288e-1 4.659981318495e-1 4.677117768697e-1 1.574245198180e-1 4.753398227067e-1 4.522780169650e-2 3.217057370596e-2 6.994098949793e-3 2.997417865786e-2 4.643175539889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989600306435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891511618006e-1 5.137510208587e-1 4.539921731560e-1 7.512248958293e-1 4.494123866174e-1 4.944281800298e-1 1.777364494218e-1 5.012536686743e-1 4.613231080684e-2 3.063445046898e-2 3.549046236736e-3 3.148988320424e-2 4.684467933002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987002764737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655304208438e-1 5.255351862168e-1 4.416091876798e-1 7.348796649472e-1 4.345761952812e-1 5.147895501754e-1 1.843036737686e-1 5.181787851414e-1 4.829750301557e-2 3.529521276401e-2 2.125651541620e-3 3.455356658266e-2 4.732816677880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997477765616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624389659490e-1 5.250019197161e-1 4.376771288859e-1 7.245577647409e-1 4.310201645032e-1 5.172264083818e-1 2.057298457103e-1 5.265904206862e-1 4.764568739930e-2 3.253424131127e-2 3.944308342438e-3 3.527338079603e-2 4.783752919384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003321103422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783797777981e-1 5.181688194711e-1 4.320558737022e-1 7.364411636207e-1 4.391354014831e-1 5.235552157404e-1 1.935246098917e-1 5.113847355813e-1 4.826982442902e-2 3.612967262456e-2 4.541050428171e-3 3.436962702365e-2 4.736533162777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985947580927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788517194361e-1 5.190721450575e-1 4.385756806517e-1 7.564574337876e-1 4.416456653196e-1 5.105019294066e-1 1.723643094325e-1 5.051905058133e-1 4.745369621869e-2 3.470739843521e-2 2.155684971004e-3 3.233777945310e-2 4.663363294446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994500366563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882386196022e-1 5.144194376747e-1 4.581228422675e-1 7.355974121980e-1 4.437208719684e-1 4.958472354240e-1 1.879650867168e-1 5.088783633747e-1 4.624120752842e-2 2.947786768802e-2 4.982990325755e-3 3.362128329739e-2 4.738714849678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982820292832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880838886327e-1 5.191283274723e-1 4.447201998330e-1 7.301483791112e-1 4.315830062938e-1 5.089967446961e-1 1.866458228375e-1 5.051142086686e-1 4.774090285306e-2 3.245336961136e-2 7.734076325116e-3 3.419852323478e-2 4.627284326270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984196146920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628509744143e-1 5.261910297347e-1 4.326609354554e-1 7.227246706571e-1 4.342410828433e-1 5.211089501403e-1 1.986134270562e-1 5.196430571174e-1 4.761839290007e-2 3.355551673341e-2 3.911245766838e-3 3.394894592390e-2 4.712791817758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987404489500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611094824635e-1 5.277914094543e-1 4.319246006359e-1 7.346863216633e-1 4.361622799883e-1 5.203633544145e-1 1.890746854173e-1 5.192404387481e-1 4.773649123655e-2 3.408627046918e-2 2.413638117304e-3 3.438841970163e-2 4.842709719008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985241784964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864620520612e-1 5.153499635572e-1 4.430267941572e-1 7.642068033981e-1 4.459696487026e-1 4.977680908079e-1 1.698081303190e-1 5.040392348430e-1 4.599269666145e-2 3.116239853353e-2 2.234108016809e-3 3.213043310733e-2 4.709143079880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936204625993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.430347803235e-1 5.642986495175e-1 4.340047519017e-1 6.574608123403e-1 4.028602666152e-1 5.211607714279e-1 1.963689247773e-1 5.337440145647e-1 4.775827630641e-2 3.389467153991e-2 1.658061956143e-2 3.782836915475e-2 4.720971796192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951555835547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.548311650637e-1 5.627251415614e-1 4.487965222673e-1 6.886315700302e-1 4.351178359898e-1 5.011586540060e-1 1.742284275297e-1 5.079738827541e-1 4.602884471445e-2 3.450249787933e-2 1.671597748767e-2 3.354901649695e-2 4.729629976683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999123971868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988944357020e-1 5.098789739258e-1 4.535566173244e-1 7.424993486948e-1 4.471811876967e-1 4.980082978060e-1 1.798346846172e-1 5.068018119818e-1 4.682190173403e-2 3.078531394080e-2 4.196509232497e-3 3.297242206259e-2 4.769246714899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983909720766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837473067165e-1 5.176486937168e-1 4.444430458559e-1 7.537142803360e-1 4.474071327521e-1 5.046886750121e-1 1.703000895786e-1 5.010526194106e-1 4.696518791569e-2 3.323263551930e-2 2.361233556388e-3 3.200786275745e-2 4.634095763832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989968069401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.490407746448e-1 5.318250353451e-1 4.303241003988e-1 7.211664772246e-1 4.215924610223e-1 5.260662066870e-1 2.079955232861e-1 5.348212730667e-1 4.815346061336e-2 3.106892257553e-2 3.803342926253e-3 3.637092624648e-2 4.773956536366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998221883054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657216003069e-1 5.243999119736e-1 4.336924362342e-1 7.293998119489e-1 4.361970023057e-1 5.228633301599e-1 2.005923142543e-1 5.184889869428e-1 4.770740564817e-2 3.280127975803e-2 4.008963393209e-3 3.439735349135e-2 4.795148663685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983177248001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763588720788e-1 5.224412706987e-1 4.379786965283e-1 7.412949521118e-1 4.427365235470e-1 5.165985788665e-1 1.763304784965e-1 5.055136010261e-1 4.821297830935e-2 3.430121013109e-2 2.383583695672e-3 3.260747255424e-2 4.641902995733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993693393260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835925399085e-1 5.167862322701e-1 4.551334087605e-1 7.244116681284e-1 4.430879823854e-1 5.005372507242e-1 1.942243478764e-1 5.131317492683e-1 4.631682830326e-2 3.057323658382e-2 5.093627876854e-3 3.285442919633e-2 4.795009197767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920367688410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.292650006502e-1 5.774150760627e-1 4.287738047656e-1 6.404781533174e-1 4.012211542678e-1 5.259515029069e-1 1.971205419010e-1 5.330901592383e-1 4.810335575648e-2 3.506841559644e-2 1.957425032880e-2 3.754863014196e-2 4.675764347597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993516707360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732510355938e-1 5.215792096556e-1 4.392436778547e-1 7.246206409249e-1 4.277077063420e-1 5.181418915237e-1 1.958791887452e-1 5.243413301959e-1 4.792998376500e-2 3.336518875442e-2 4.566517133316e-3 3.492867812893e-2 4.796165874295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983957915413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809893547012e-1 5.196180268148e-1 4.401761744291e-1 7.477445286731e-1 4.428503076988e-1 5.104205079991e-1 1.746727967868e-1 5.054119180009e-1 4.749454943467e-2 3.224475507793e-2 2.507865601906e-3 3.277388746241e-2 4.705324273242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985672321076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940700087943e-1 5.133320038335e-1 4.511239533233e-1 7.629266242913e-1 4.497740415492e-1 4.936197197188e-1 1.661223219450e-1 4.973348192215e-1 4.626496822822e-2 3.094081673910e-2 2.466911675359e-3 3.110198966685e-2 4.659414208996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986829152116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872134023617e-1 5.170689932730e-1 4.467845918088e-1 7.308713905326e-1 4.271909073088e-1 5.062585590786e-1 1.895689077092e-1 5.139245950907e-1 4.719404226972e-2 3.326432265196e-2 6.347663438172e-3 3.425579000941e-2 4.688598658345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960919103969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.584963876102e-1 5.551885087220e-1 4.463094213967e-1 6.910719648602e-1 4.365101790645e-1 5.053409254257e-1 1.785263339291e-1 5.122340537640e-1 4.622532022713e-2 3.431724336248e-2 1.440589607782e-2 3.414318928296e-2 4.814968024663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995589417785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938384143869e-1 5.129763688670e-1 4.497035902245e-1 7.373686696586e-1 4.511286943050e-1 5.032947052736e-1 1.800699183118e-1 5.046060881649e-1 4.718351603491e-2 3.123605222438e-2 3.835428524635e-3 3.290567814206e-2 4.744229366713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990306910718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848628652192e-1 5.156833723784e-1 4.479545169725e-1 7.647047085977e-1 4.562812268266e-1 4.958758990409e-1 1.700813173322e-1 4.940030902228e-1 4.641155455998e-2 3.276109047966e-2 2.640561084993e-3 3.242177514072e-2 4.662493286217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991985625122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.592437027005e-1 5.270593708053e-1 4.371551933925e-1 7.307024291415e-1 4.321523817962e-1 5.184558052681e-1 2.003537571411e-1 5.225529787565e-1 4.770881354650e-2 3.058391093303e-2 3.611454225925e-3 3.459437699504e-2 4.781145042028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988179410646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599821841871e-1 5.274727680903e-1 4.310580090071e-1 7.260075486463e-1 4.393471694714e-1 5.183705586726e-1 1.985960616069e-1 5.213993749889e-1 4.665377084669e-2 3.317612227908e-2 3.448156189383e-3 3.444168152162e-2 4.822600513887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992332457852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799814747792e-1 5.179723043275e-1 4.467011798142e-1 7.588307552056e-1 4.485645950962e-1 5.040185430199e-1 1.758453312932e-1 4.971305230690e-1 4.788990966623e-2 3.384735650362e-2 2.555894522519e-3 3.284311421033e-2 4.615147634461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004467516576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.100231512907e-1 5.052843778645e-1 4.600237168603e-1 7.547110254224e-1 4.652983627253e-1 4.853189657888e-1 1.627775003344e-1 5.020683692149e-1 4.541929752190e-2 2.711098638416e-2 3.369725694154e-3 3.449584636822e-2 4.856619110621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981079194940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924962758800e-1 5.160530560694e-1 4.484471139798e-1 7.231411949355e-1 4.463427871946e-1 5.064202982340e-1 1.829985437719e-1 5.005355540740e-1 4.737075695952e-2 3.413991518882e-2 4.423653270666e-3 3.238599612147e-2 4.632404926006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985908547081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838939245685e-1 5.176612400280e-1 4.475412936973e-1 7.515211198687e-1 4.512390843687e-1 4.978856660366e-1 1.736861726155e-1 5.019049754419e-1 4.662779637704e-2 3.112931612077e-2 3.361654236524e-3 3.261985909967e-2 4.683644462222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996865336726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896002161746e-1 5.129207527445e-1 4.513206692168e-1 7.656635074152e-1 4.455829099344e-1 4.959639946455e-1 1.671451597799e-1 5.063984373709e-1 4.685529667960e-2 3.162637144917e-2 1.780564471026e-3 3.364510717218e-2 4.836234967191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992554491628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863888457975e-1 5.159642618189e-1 4.433850988215e-1 7.568120412239e-1 4.514025715780e-1 5.040498355757e-1 1.692370247044e-1 5.028919320828e-1 4.705760710676e-2 3.259978812339e-2 2.005123709678e-3 3.353605104709e-2 4.722431003823e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.233995603905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.819598619240e0 6.953511941084e-2 1.633511152308e0 1.020607523101e0 1.945456463674e0 -9.210318265254e-2 -3.163929460559e-2 -1.508627215509e-1 1.604801991073e-3 6.423151039227e-3 7.293970044561e-3 3.706246944433e-3 8.637549622023e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.241911558737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.018096003095e0 -5.323352368263e-2 1.735583473243e0 1.257463168976e0 1.647712774119e0 -1.544928683825e-1 -7.375838143140e-2 -1.421923976930e-1 3.594470035391e-4 1.745501599413e-3 1.952629394276e-3 2.089011727901e-3 5.867207682642e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.237999855801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.012997762050e0 -4.921501608591e-2 1.717034557820e0 1.247431086832e0 1.665930221416e0 -1.503124666655e-1 -7.135553641718e-2 -1.413813552711e-1 4.241926044015e-4 1.818647224993e-3 2.056014523966e-3 2.047131277984e-3 5.246164915515e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.204737061518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.916465375022e0 1.839883453513e-2 1.587149292246e0 1.374325093961e0 1.607831092748e0 -1.122999877680e-1 -8.338698987064e-2 -1.164610408016e-1 1.108174381745e-3 4.022417829557e-3 2.778621693478e-3 3.943042092494e-3 8.631354488690e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.223930298727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.014567098043e0 -4.833770969307e-2 1.564396316068e0 1.419770376596e0 1.619557108601e0 -1.286006720814e-1 -8.641633436594e-2 -1.363409545456e-1 4.362572949608e-4 2.036369307161e-3 6.483718303521e-4 1.797705441914e-3 4.163662319283e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.230290012626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.994548264148e0 -3.510521137247e-2 1.560160298220e0 1.448371204833e0 1.614061692472e0 -1.304740052166e-1 -9.283834502546e-2 -1.347665623627e-1 4.883137425853e-4 2.399937394181e-3 6.438168074894e-4 2.284155773191e-3 5.164532124690e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965290654194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207758029219e0 4.035950462724e-1 1.190934977528e0 1.180085429508e0 1.738266981623e0 1.299406719837e-1 8.070855897354e-2 -1.513565234086e-2 6.536566860518e-3 1.652696423894e-2 1.163496736649e-2 1.001576971175e-2 4.422343249956e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.089716211472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.401768684396e0 2.942261340767e-1 1.709922614645e0 1.250921740833e0 1.423927867758e0 -6.996873786338e-2 1.353359816790e-2 2.560210676137e-2 3.811399991697e-3 9.975750282025e-3 9.277460443443e-3 1.194067984977e-2 4.776912131453e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994573626505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.253533234047e0 3.816184201167e-1 1.239375511304e0 1.143324089986e0 1.783291801695e0 1.152498349812e-1 7.277466870903e-2 -4.200038457633e-2 5.965457295207e-3 1.624016931377e-2 1.178173867169e-2 9.649632262147e-3 3.769452699977e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.196085735326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.727875527546e0 1.301583824986e-1 1.785550294368e0 1.420320609086e0 1.331144421308e0 -1.018299940447e-1 -8.967191077597e-2 -3.689791269921e-2 2.949388209764e-3 7.342588862130e-3 4.645536222380e-3 1.173483330223e-2 2.763971442424e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.151403133010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.527010135394e0 2.273438793318e-1 1.732918886898e0 1.233797132402e0 1.522987274359e0 -9.238994571230e-2 -1.180370985336e-2 -2.283051091847e-2 3.021802182402e-3 9.090810594214e-3 8.032284870546e-3 1.048679041766e-2 3.738303043733e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.939157189273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.144809721683e0 4.393298901998e-1 1.593286753460e0 1.157960411279e0 1.292353204220e0 3.391948837253e-2 8.877520761355e-2 1.339455310038e-1 5.848999515685e-3 1.221330907865e-2 1.463678966059e-2 1.523706441943e-2 6.840818767325e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960279072179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182949227851e0 4.172362581582e-1 1.645694345839e0 1.145801583110e0 1.292937452408e0 1.494785369509e-2 8.094044502140e-2 1.271247399801e-1 5.342648159344e-3 1.136863515035e-2 1.469274804143e-2 1.504047210365e-2 6.202662661027e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.014662700111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.281780587770e0 3.669454617657e-1 1.710596785366e0 1.119098048410e0 1.371272339539e0 -2.129139987353e-2 6.645085113353e-2 7.388016924921e-2 4.096123803434e-3 1.041380917716e-2 1.211714332557e-2 1.433782642081e-2 4.964954024860e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243332088772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.768314571554e0 9.845730927264e-2 1.670242191610e0 1.291263584377e0 1.660783062597e0 -9.874342839633e-2 -6.496986654895e-2 -1.061450635336e-1 1.906360268128e-3 6.224830782163e-3 5.979834543092e-3 7.745034216675e-3 2.273668030001e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.264010525261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.785814551947e0 8.503644674697e-2 1.664501700941e0 1.183183380626e0 1.815342820175e0 -1.042910226074e-1 -5.706774978905e-2 -1.326318551536e-1 2.422921854901e-3 8.121190700066e-3 6.393134686736e-3 5.507600154031e-3 1.677404979643e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.279589344878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.825664740092e0 6.556341721702e-2 1.666939272407e0 1.344825870879e0 1.663171650868e0 -1.139640871269e-1 -7.747955533346e-2 -1.150452764444e-1 1.871139252678e-3 6.573651844068e-3 4.737903439763e-3 5.269008298562e-3 1.461609484537e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948279161824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.162949601672e0 4.290147641774e-1 1.646158711923e0 1.143184864574e0 1.264597049073e0 1.745228511893e-2 8.813428641057e-2 1.416541386437e-1 5.624785668583e-3 1.151901190779e-2 1.594665144026e-2 1.538897607815e-2 6.654035136346e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="6.988976164008e-2" y3="-3.557969783138e-2" z3="6.388958716644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.157922749996e0" y3="6.447733029364e-1" z3="5.480489170899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.177816868936e0" y3="2.103588995781e0" z3="-4.160332131631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.338357249661e-2" y3="2.820026248211e0" z3="2.656641184617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.571868434890e0" y3="-6.077806713799e-2" z3="2.758073985508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365621351578e0" y3="6.905083616847e-1" z3="4.645676227088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289753119410e0" y3="2.137713338776e0" z3="2.494582567655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.544500830334e0" y3="2.827422245353e0" z3="2.598885194391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.976936829893e0" y3="-8.318756945530e-3" z3="1.700600512807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.774240594600e0" y3="6.774921542950e-1" z3="2.191493152894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720305720687e0" y3="2.105779050575e0" z3="2.943665023925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908902608103e0" y3="2.824759817523e0" z3="2.588019434458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395925151874e0" y3="-1.914934863986e-2" z3="2.742407102210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199973323793e0" y3="6.626422852574e-1" z3="6.138073201031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212075947640e0" y3="2.102098075679e0" z3="-4.636954246810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.433008235307e0" y3="2.823300631245e0" z3="3.378605090029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.889731396539e0" y3="-8.402959181214e-2" z3="2.773347099354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.687812135609e0" y3="6.987534572967e-1" z3="-4.547450333479e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608401260628e0" y3="2.135561402737e0" z3="3.335419377883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858633519475e0" y3="2.810685083832e0" z3="1.960826313185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230685302647e1" y3="-1.578815337632e-2" z3="4.649350499623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108654343852e1" y3="6.470777952280e-1" z3="2.362487640993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107899758732e1" y3="2.094793497923e0" z3="3.309428345602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223679791595e1" y3="2.815449157165e0" z3="3.394381618013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469823367983e1" y3="1.236700624411e-2" z3="3.980315980932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351500257914e1" y3="6.988757983871e-1" z3="7.617940385820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351058745821e1" y3="2.176902093858e0" z3="4.127112781368e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479173315161e1" y3="2.864064856434e0" z3="2.544581979056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729814363049e1" y3="5.501348695920e-3" z3="-7.049659115842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591299272371e1" y3="7.906567645297e-1" z3="-6.111425060336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597991355703e1" y3="2.177814138502e0" z3="3.473416098928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718509826162e1" y3="2.898783784755e0" z3="2.261385449722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972132938031e1" y3="4.838722800369e-2" z3="3.359643425346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849638720211e1" y3="7.664980762903e-1" z3="1.938299352355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838251630210e1" y3="2.140390791750e0" z3="2.934625700221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965257443903e1" y3="2.815605602170e0" z3="3.926084386978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.125411003084e-2" y3="4.223205911478e0" z3="1.101245383775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218235545447e0" y3="4.970212184372e0" z3="1.090260884240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225452927310e0" y3="6.428355510143e0" z3="1.064706644137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.972243502081e-3" y3="7.133694316662e0" z3="1.007796446185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487744719884e0" y3="4.237289184290e0" z3="7.146643240066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263753829911e0" y3="4.963454357957e0" z3="-6.791358390897e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239436346757e0" y3="6.398202641966e0" z3="5.919594719887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443065709072e0" y3="7.102512392577e0" z3="2.497495379919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949685872257e0" y3="4.270604749550e0" z3="1.833337796288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717915370163e0" y3="4.957355957256e0" z3="1.708214110861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696617365336e0" y3="6.383705078888e0" z3="2.956190128477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931484340065e0" y3="7.129554810157e0" z3="2.708112790113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411136867264e0" y3="4.246844671395e0" z3="1.436253721031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150629395230e0" y3="4.973442777173e0" z3="1.501470005328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146528186246e0" y3="6.420036425518e0" z3="1.336570202449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392958291245e0" y3="7.100226310734e0" z3="1.130337627160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838133000015e0" y3="4.205968047397e0" z3="4.410212978322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628539390113e0" y3="4.949200431066e0" z3="-6.924968667765e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599566144177e0" y3="6.370922850094e0" z3="8.424407162994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839382967107e0" y3="7.039601239540e0" z3="2.695792993854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225975900503e1" y3="4.239072953614e0" z3="2.062545382567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105212217971e1" y3="4.934792889084e0" z3="1.270149105456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104829298395e1" y3="6.361463388070e0" z3="2.578192437442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230619240428e1" y3="7.144005825806e0" z3="2.204448532708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473364449955e1" y3="4.312905571481e0" z3="1.811235206050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350674242949e1" y3="5.005221903017e0" z3="2.131426768931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352716066336e1" y3="6.421482890895e0" z3="1.254294459490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474883810484e1" y3="7.150943794104e0" z3="9.808736990632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720154419637e1" y3="4.314572885684e0" z3="1.920238812525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594879129456e1" y3="5.008129307518e0" z3="1.734885520860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591671167525e1" y3="6.406343917896e0" z3="4.587831699654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714037370780e1" y3="7.168465941055e0" z3="-6.196919020186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966116013276e1" y3="4.303955498570e0" z3="1.935914781710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841166560727e1" y3="4.968326916763e0" z3="1.424372954182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846872473892e1" y3="6.402563964280e0" z3="-1.304980097408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968424423016e1" y3="7.145027652088e0" z3="2.370261444612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.933253996779e-3" y3="8.514211612229e0" z3="2.715344019753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217575249040e0" y3="9.260811962047e0" z3="3.035151121682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257422482344e0" y3="1.069289532902e1" z3="1.864412232961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.126144267786e-2" y3="1.141781243071e1" z3="2.573633076667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492813580396e0" y3="8.526695165809e0" z3="2.775895992461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.194732105092e0" y3="9.202071634304e0" z3="-1.400846012674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200107654806e0" y3="1.068149363058e1" z3="2.754590167437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470887255715e0" y3="1.138581984538e1" z3="1.242919232897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.870635886959e0" y3="8.537823759730e0" z3="-2.135625114216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678780992144e0" y3="9.293005847009e0" z3="2.371213759528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672413859129e0" y3="1.067281286326e1" z3="1.103974063567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898530074493e0" y3="1.137843268378e1" z3="9.395262921290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428277000207e0" y3="8.521649825344e0" z3="2.048975083641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192752597670e0" y3="9.295428087249e0" z3="-1.817849404354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120111510534e0" y3="1.071282933748e1" z3="2.429863496581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359054649414e0" y3="1.138211728192e1" z3="2.435127845820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.912262376667e0" y3="8.473376312437e0" z3="-1.096072305309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659343397666e0" y3="9.248690491429e0" z3="1.471436288996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643862665317e0" y3="1.063246468273e1" z3="1.822738960343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860031142990e0" y3="1.136569798356e1" z3="1.340676701783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233855650905e1" y3="8.516918272300e0" z3="2.361491154581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112537651205e1" y3="9.250002167843e0" z3="1.512423727554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108588011336e1" y3="1.066881687168e1" z3="1.024438545269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228265199376e1" y3="1.138720722174e1" z3="4.729811413203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479582126734e1" y3="8.533118183016e0" z3="2.518307445227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355529324700e1" y3="9.212700562002e0" z3="-3.370823121248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355425738392e1" y3="1.070180828423e1" z3="-1.208637146914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478283400865e1" y3="1.143319476578e1" z3="2.287765594610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721081155383e1" y3="8.614438668688e0" z3="3.302979143643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597884356151e1" y3="9.292560900695e0" z3="3.318481942635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599026200482e1" y3="1.070801167326e1" z3="2.020033014659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721019648678e1" y3="1.138761007029e1" z3="8.903256956582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967032373338e1" y3="8.562745471089e0" z3="2.700146637089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843526697128e1" y3="9.295251130438e0" z3="1.797944257494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843207857960e1" y3="1.068925880674e1" z3="1.800672099012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964061857345e1" y3="1.138722060034e1" z3="9.945048252224e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.609762545313e-2" y3="1.280169512137e1" z3="1.412861113938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242627616924e0" y3="1.350663442382e1" z3="5.549626048018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242814922618e0" y3="1.489186346565e1" z3="1.162804972478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.738275203529e-2" y3="1.559821090692e1" z3="-9.164757540974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444641479596e0" y3="1.277502797848e1" z3="1.763009938902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.206763526622e0" y3="1.348063451087e1" z3="1.144295062940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221543706348e0" y3="1.488755210732e1" z3="7.633675027080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444438373811e0" y3="1.559271589262e1" z3="2.139528230497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906618434824e0" y3="1.278830804187e1" z3="3.787487751706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690868065796e0" y3="1.347755870835e1" z3="1.892583586042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674662651957e0" y3="1.488765824348e1" z3="3.442747828020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893818899663e0" y3="1.558865066638e1" z3="3.300023403186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368209753064e0" y3="1.280498726642e1" z3="1.155244857694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126532915842e0" y3="1.351337973976e1" z3="2.072465997121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138229644584e0" y3="1.490753552529e1" z3="2.045078408651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368778811114e0" y3="1.560152186370e1" z3="2.883302329470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832138569581e0" y3="1.277229512440e1" z3="1.861809114722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599562799153e0" y3="1.350413807871e1" z3="2.221423611754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584847880609e0" y3="1.490548076450e1" z3="3.112802365539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826675418055e0" y3="1.558795258833e1" z3="2.329788151146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229987044572e1" y3="1.278828936280e1" z3="3.970417296404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108194547108e1" y3="1.347950628659e1" z3="1.761938181805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107493794296e1" y3="1.489850542501e1" z3="3.137120184199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229158516801e1" y3="1.559473327485e1" z3="2.877529997479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474534894674e1" y3="1.281868198033e1" z3="1.194434411192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352108236350e1" y3="1.352109955717e1" z3="1.756856765835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352297133715e1" y3="1.490661567425e1" z3="1.901974029971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474310159270e1" y3="1.561232022257e1" z3="3.124275419603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720640691436e1" y3="1.279118362471e1" z3="1.618203934874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597606094614e1" y3="1.350394398992e1" z3="1.464579047727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594766472534e1" y3="1.491441448970e1" z3="2.790363709826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718754763469e1" y3="1.561051277180e1" z3="2.603361774098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965718552047e1" y3="1.279373379490e1" z3="6.079825148043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844655771177e1" y3="1.347049752095e1" z3="2.124537268857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843724943141e1" y3="1.488694741324e1" z3="3.140313254352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966084445103e1" y3="1.557759059814e1" z3="3.004408900852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.185762643756e-3" y3="1.702018597814e1" z3="8.048786023344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241119237303e0" y3="1.773504268730e1" z3="2.300917094479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222881303557e0" y3="1.915107298531e1" z3="7.587864189964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.149947376059e-2" y3="1.983347676838e1" z3="-7.995659814972e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459332442319e0" y3="1.698804676523e1" z3="8.736958839888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257990821645e0" y3="1.771902843145e1" z3="1.649945202316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248320251078e0" y3="1.910645605533e1" z3="-2.529417863062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497319147269e0" y3="1.981777590846e1" z3="6.190119343802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.880807456489e0" y3="1.700616199560e1" z3="2.389285226661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678882970455e0" y3="1.770368786705e1" z3="6.979689529844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708770591356e0" y3="1.911001315981e1" z3="-4.419868162915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926145586774e0" y3="1.984410078353e1" z3="-4.017869882358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392850343365e0" y3="1.700894139213e1" z3="1.626961555495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133363626731e0" y3="1.772521653073e1" z3="1.684825974808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149788885229e0" y3="1.914288236112e1" z3="3.905759097287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394008136421e0" y3="1.983887590112e1" z3="-3.571995113129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826099451763e0" y3="1.697533616973e1" z3="6.212013207823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621452167763e0" y3="1.770097065281e1" z3="1.527111802662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617020848294e0" y3="1.909710075171e1" z3="-4.421025971858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847887943117e0" y3="1.979337564592e1" z3="6.625187751869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226900660566e1" y3="1.700601410663e1" z3="1.399270156965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103154741741e1" y3="1.769499646152e1" z3="2.384350064624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106667615309e1" y3="1.909809238831e1" z3="-5.164031548206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230251518242e1" y3="1.983721163384e1" z3="-4.237913016221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476000539296e1" y3="1.702030891400e1" z3="2.365807129660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352438700912e1" y3="1.772255502111e1" z3="1.726552380635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353487874178e1" y3="1.914457965578e1" z3="3.342975049332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475553026887e1" y3="1.987053816832e1" z3="-4.444263006322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719366472623e1" y3="1.701446807601e1" z3="7.649845477927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597305118239e1" y3="1.772614925280e1" z3="6.395841328511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599538291205e1" y3="1.915232354936e1" z3="-3.717782044864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721807298911e1" y3="1.985024183786e1" z3="3.132316958609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962808334088e1" y3="1.701697532466e1" z3="2.250540855099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841507833873e1" y3="1.774704926764e1" z3="1.810056634687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844706174858e1" y3="1.917273185786e1" z3="-1.955923590502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968393622068e1" y3="1.988877733026e1" z3="-5.310670763701e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.808756726550e-1" y3="1.623670866533e1" z3="-1.594895467057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.431227017649e0" y3="1.692917686557e1" z3="-1.892957645965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304722175882e1" y3="1.685216846298e1" z3="-1.897117631355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.084621927350e0" y3="1.439113431420e1" z3="-1.687437687559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015176568867e1" y3="1.432730399911e1" z3="-1.868886106523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.702761066867e1" y3="1.412145401479e1" z3="-1.825373790604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.421106864149e-1" y3="9.873629421373e0" z3="-1.289820019795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.844502371423e0" y3="9.314241612688e0" z3="-1.338073711180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373464284603e1" y3="9.859063609600e0" z3="-1.268117582161e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692448760502e0" y3="8.314361611098e0" z3="-1.411326264881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.053672225234e1" y3="8.422527135133e0" z3="-1.367703527278e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787365372817e1" y3="6.992670496602e0" z3="-1.215939858762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776415257170e0" y3="2.601396081837e0" z3="-1.282504080071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.648271425818e0" y3="2.556786454646e0" z3="-1.307317487006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.375668867785e1" y3="2.873825266535e0" z3="-1.432019390979e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.790827491529e0" y3="1.305767160422e0" z3="-1.414693881646e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.275234093753e0" y3="1.203065142260e0" z3="-1.531344961909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665856946616e1" y3="4.921721055569e-1" z3="-1.231005077211e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0699,-.0356,.0639;-1.1579,.6448,.0548;-1.1778,2.1036,-.0416;.0634,2.82,.2657;2.5719,-.0608,.2758;1.3656,.6905,.0465;1.2898,2.1377,.2495;2.5445,2.8274,.2599;4.9769,-.0083,.017;3.7742,.6775,.2191;3.7203,2.1058,.2944;4.9089,2.8248,.0259;7.3959,-.0191,.0274;6.2,.6626,.0614;6.2121,2.1021,-.0464;7.433,2.8233,.3379;9.8897,-.084,.2773;8.6878,.6988,-.0045;8.6084,2.1356,.3335;9.8586,2.8107,.1961;12.3069,-.0158,.0465;11.0865,.6471,.2362;11.079,2.0948,.3309;12.2368,2.8154,.3394;14.6982,.0124,.0398;13.515,.6989,.0762;13.5106,2.1769,.0041;14.7917,2.8641,.2545;17.2981,.0055,-.0705;15.913,.7907,-.0611;15.9799,2.1778,.3473;17.1851,2.8988,.2261;19.7213,.0484,.0336;18.4964,.7665,.1938;18.3825,2.1404,.2935;19.6526,2.8156,.0393;.0413,4.2232,.1101;-1.2182,4.9702,.109;-1.2255,6.4284,.1065;-.008,7.1337,.1008;2.4877,4.2373,.0715;1.2638,4.9635,-.0068;1.2394,6.3982,.0592;2.4431,7.1025,.2497;4.9497,4.2706,.1833;3.7179,4.9574,.1708;3.6966,6.3837,.2956;4.9315,7.1296,.2708;7.4111,4.2468,.1436;6.1506,4.9734,.1501;6.1465,6.42,.1337;7.393,7.1002,.113;9.8381,4.206,.0441;8.6285,4.9492,-.0069;8.5996,6.3709,.0842;9.8394,7.0396,.2696;12.2598,4.2391,.2063;11.0521,4.9348,.127;11.0483,6.3615,.2578;12.3062,7.144,.2204;14.7336,4.3129,.1811;13.5067,5.0052,.2131;13.5272,6.4215,.1254;14.7488,7.1509,.0981;17.2015,4.3146,.0192;15.9488,5.0081,.0173;15.9167,6.4063,.0459;17.1404,7.1685,-.062;19.6612,4.304,.1936;18.4117,4.9683,.1424;18.4687,6.4026,-.1305;19.6842,7.145,.237;-.0079,8.5142,.2715;-1.2176,9.2608,.3035;-1.2574,10.6929,.1864;-.0513,11.4178,.2574;2.4928,8.5267,.0278;1.1947,9.2021,-.1401;1.2001,10.6815,.0275;2.4709,11.3858,.1243;4.8706,8.5378,-.0214;3.6788,9.293,.2371;3.6724,10.6728,.1104;4.8985,11.3784,.094;7.4283,8.5216,.2049;6.1928,9.2954,-.1818;6.1201,10.7128,.243;7.3591,11.3821,.2435;9.9123,8.4734,-.1096;8.6593,9.2487,.1471;8.6439,10.6325,.1823;9.86,11.3657,.1341;12.3386,8.5169,.2361;11.1254,9.25,.1512;11.0859,10.6688,.1024;12.2827,11.3872,.0473;14.7958,8.5331,.2518;13.5553,9.2127,-.0337;13.5543,10.7018,-.0121;14.7828,11.4332,.2288;17.2108,8.6144,.3303;15.9788,9.2926,.3318;15.9903,10.708,.202;17.2102,11.3876,.089;19.6703,8.5627,.27;18.4353,9.2953,.1798;18.4321,10.6893,.018;19.6406,11.3872,.0099;-.0261,12.8017,.1413;-1.2426,13.5066,.0555;-1.2428,14.8919,.1163;-.0174,15.5982,-.0916;2.4446,12.775,.1763;1.2068,13.4806,.1144;1.2215,14.8876,.0763;2.4444,15.5927,.214;4.9066,12.7883,.0379;3.6909,13.4776,.1893;3.6747,14.8877,.3443;4.8938,15.5887,.33;7.3682,12.805,.1155;6.1265,13.5134,.0207;6.1382,14.9075,.2045;7.3688,15.6015,.2883;9.8321,12.7723,.1862;8.5996,13.5041,.2221;8.5848,14.9055,.3113;9.8267,15.588,.233;12.2999,12.7883,.0397;11.0819,13.4795,.1762;11.0749,14.8985,.3137;12.2916,15.5947,.2878;14.7453,12.8187,.1194;13.5211,13.5211,.0176;13.523,14.9066,.1902;14.7431,15.6123,.3124;17.2064,12.7912,.1618;15.9761,13.5039,.1465;15.9477,14.9144,.279;17.1875,15.6105,.2603;19.6572,12.7937,.0608;18.4466,13.4705,.2125;18.4372,14.8869,.314;19.6608,15.5776,.3004;.0092,17.0202,.0805;-1.2411,17.735,.2301;-1.2229,19.1511,.0759;.0315,19.8335,-.008;2.4593,16.988,.0874;1.258,17.719,.0165;1.2483,19.1065,-.0253;2.4973,19.8178,.0619;4.8808,17.0062,.2389;3.6789,17.7037,.0698;3.7088,19.11,-.0442;4.9261,19.8441,-.0402;7.3929,17.0089,.1627;6.1334,17.7252,.1685;6.1498,19.1429,.0391;7.394,19.8389,-.0357;9.8261,16.9753,.0621;8.6215,17.701,.0153;8.617,19.0971,-.0442;9.8479,19.7934,.0663;12.269,17.006,.1399;11.0315,17.695,.0024;11.0667,19.0981,-.0516;12.3025,19.8372,-.0424;14.76,17.0203,.2366;13.5244,17.7226,.1727;13.5349,19.1446,.0334;14.7555,19.8705,-.0444;17.1937,17.0145,.0765;15.9731,17.7261,.064;15.9954,19.1523,-.0372;17.2181,19.8502,.0313;19.6281,17.017,.2251;18.4151,17.747,.0181;18.4471,19.1727,-.0196;19.6839,19.8888,-.0053;-.2809,16.2367,-1.5949;6.4312,16.9292,-1.893;13.0472,16.8522,-1.8971;2.0846,14.3911,-1.6874;10.1518,14.3273,-1.8689;17.0276,14.1215,-1.8254;.9421,9.8736,-1.2898;6.8445,9.3142,-1.3381;13.7346,9.8591,-1.2681;3.6924,8.3144,-1.4113;10.5367,8.4225,-1.3677;17.8737,6.9927,-1.2159;-1.7764,2.6014,-1.2825;5.6483,2.5568,-1.3073;13.7567,2.8738,-1.432;1.7908,1.3058,-1.4147;9.2752,1.2031,-1.5313;16.6586,.4922,-1.231;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="33">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="6.988976164008e-2" y3="-3.557969783138e-2" z3="6.388958716644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.157922749996e0" y3="6.447733029364e-1" z3="5.480489170899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.177816868936e0" y3="2.103588995781e0" z3="-4.160332131631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.338357249661e-2" y3="2.820026248211e0" z3="2.656641184617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.571868434890e0" y3="-6.077806713799e-2" z3="2.758073985508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365621351578e0" y3="6.905083616847e-1" z3="4.645676227088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289753119410e0" y3="2.137713338776e0" z3="2.494582567655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.544500830334e0" y3="2.827422245353e0" z3="2.598885194391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.976936829893e0" y3="-8.318756945530e-3" z3="1.700600512807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.774240594600e0" y3="6.774921542950e-1" z3="2.191493152894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720305720687e0" y3="2.105779050575e0" z3="2.943665023925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908902608103e0" y3="2.824759817523e0" z3="2.588019434458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395925151874e0" y3="-1.914934863986e-2" z3="2.742407102210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199973323793e0" y3="6.626422852574e-1" z3="6.138073201031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212075947640e0" y3="2.102098075679e0" z3="-4.636954246810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.433008235307e0" y3="2.823300631245e0" z3="3.378605090029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.889731396539e0" y3="-8.402959181214e-2" z3="2.773347099354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.687812135609e0" y3="6.987534572967e-1" z3="-4.547450333479e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608401260628e0" y3="2.135561402737e0" z3="3.335419377883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858633519475e0" y3="2.810685083832e0" z3="1.960826313185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230685302647e1" y3="-1.578815337632e-2" z3="4.649350499623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108654343852e1" y3="6.470777952280e-1" z3="2.362487640993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107899758732e1" y3="2.094793497923e0" z3="3.309428345602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223679791595e1" y3="2.815449157165e0" z3="3.394381618013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469823367983e1" y3="1.236700624411e-2" z3="3.980315980932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351500257914e1" y3="6.988757983871e-1" z3="7.617940385820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351058745821e1" y3="2.176902093858e0" z3="4.127112781368e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479173315161e1" y3="2.864064856434e0" z3="2.544581979056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729814363049e1" y3="5.501348695920e-3" z3="-7.049659115842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591299272371e1" y3="7.906567645297e-1" z3="-6.111425060336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597991355703e1" y3="2.177814138502e0" z3="3.473416098928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718509826162e1" y3="2.898783784755e0" z3="2.261385449722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972132938031e1" y3="4.838722800369e-2" z3="3.359643425346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849638720211e1" y3="7.664980762903e-1" z3="1.938299352355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.838251630210e1" y3="2.140390791750e0" z3="2.934625700221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965257443903e1" y3="2.815605602170e0" z3="3.926084386978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.125411003084e-2" y3="4.223205911478e0" z3="1.101245383775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218235545447e0" y3="4.970212184372e0" z3="1.090260884240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225452927310e0" y3="6.428355510143e0" z3="1.064706644137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.972243502081e-3" y3="7.133694316662e0" z3="1.007796446185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487744719884e0" y3="4.237289184290e0" z3="7.146643240066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263753829911e0" y3="4.963454357957e0" z3="-6.791358390897e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239436346757e0" y3="6.398202641966e0" z3="5.919594719887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443065709072e0" y3="7.102512392577e0" z3="2.497495379919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949685872257e0" y3="4.270604749550e0" z3="1.833337796288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717915370163e0" y3="4.957355957256e0" z3="1.708214110861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696617365336e0" y3="6.383705078888e0" z3="2.956190128477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931484340065e0" y3="7.129554810157e0" z3="2.708112790113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411136867264e0" y3="4.246844671395e0" z3="1.436253721031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150629395230e0" y3="4.973442777173e0" z3="1.501470005328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146528186246e0" y3="6.420036425518e0" z3="1.336570202449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392958291245e0" y3="7.100226310734e0" z3="1.130337627160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838133000015e0" y3="4.205968047397e0" z3="4.410212978322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628539390113e0" y3="4.949200431066e0" z3="-6.924968667765e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599566144177e0" y3="6.370922850094e0" z3="8.424407162994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839382967107e0" y3="7.039601239540e0" z3="2.695792993854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225975900503e1" y3="4.239072953614e0" z3="2.062545382567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105212217971e1" y3="4.934792889084e0" z3="1.270149105456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104829298395e1" y3="6.361463388070e0" z3="2.578192437442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230619240428e1" y3="7.144005825806e0" z3="2.204448532708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473364449955e1" y3="4.312905571481e0" z3="1.811235206050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350674242949e1" y3="5.005221903017e0" z3="2.131426768931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352716066336e1" y3="6.421482890895e0" z3="1.254294459490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474883810484e1" y3="7.150943794104e0" z3="9.808736990632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720154419637e1" y3="4.314572885684e0" z3="1.920238812525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594879129456e1" y3="5.008129307518e0" z3="1.734885520860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591671167525e1" y3="6.406343917896e0" z3="4.587831699654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714037370780e1" y3="7.168465941055e0" z3="-6.196919020186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966116013276e1" y3="4.303955498570e0" z3="1.935914781710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841166560727e1" y3="4.968326916763e0" z3="1.424372954182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846872473892e1" y3="6.402563964280e0" z3="-1.304980097408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968424423016e1" y3="7.145027652088e0" z3="2.370261444612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.933253996779e-3" y3="8.514211612229e0" z3="2.715344019753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217575249040e0" y3="9.260811962047e0" z3="3.035151121682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257422482344e0" y3="1.069289532902e1" z3="1.864412232961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.126144267786e-2" y3="1.141781243071e1" z3="2.573633076667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492813580396e0" y3="8.526695165809e0" z3="2.775895992461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.194732105092e0" y3="9.202071634304e0" z3="-1.400846012674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200107654806e0" y3="1.068149363058e1" z3="2.754590167437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470887255715e0" y3="1.138581984538e1" z3="1.242919232897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.870635886959e0" y3="8.537823759730e0" z3="-2.135625114216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678780992144e0" y3="9.293005847009e0" z3="2.371213759528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672413859129e0" y3="1.067281286326e1" z3="1.103974063567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898530074493e0" y3="1.137843268378e1" z3="9.395262921290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428277000207e0" y3="8.521649825344e0" z3="2.048975083641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192752597670e0" y3="9.295428087249e0" z3="-1.817849404354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120111510534e0" y3="1.071282933748e1" z3="2.429863496581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359054649414e0" y3="1.138211728192e1" z3="2.435127845820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.912262376667e0" y3="8.473376312437e0" z3="-1.096072305309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659343397666e0" y3="9.248690491429e0" z3="1.471436288996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643862665317e0" y3="1.063246468273e1" z3="1.822738960343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860031142990e0" y3="1.136569798356e1" z3="1.340676701783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233855650905e1" y3="8.516918272300e0" z3="2.361491154581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112537651205e1" y3="9.250002167843e0" z3="1.512423727554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108588011336e1" y3="1.066881687168e1" z3="1.024438545269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228265199376e1" y3="1.138720722174e1" z3="4.729811413203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479582126734e1" y3="8.533118183016e0" z3="2.518307445227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355529324700e1" y3="9.212700562002e0" z3="-3.370823121248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355425738392e1" y3="1.070180828423e1" z3="-1.208637146914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478283400865e1" y3="1.143319476578e1" z3="2.287765594610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721081155383e1" y3="8.614438668688e0" z3="3.302979143643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597884356151e1" y3="9.292560900695e0" z3="3.318481942635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599026200482e1" y3="1.070801167326e1" z3="2.020033014659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721019648678e1" y3="1.138761007029e1" z3="8.903256956582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967032373338e1" y3="8.562745471089e0" z3="2.700146637089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843526697128e1" y3="9.295251130438e0" z3="1.797944257494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843207857960e1" y3="1.068925880674e1" z3="1.800672099012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964061857345e1" y3="1.138722060034e1" z3="9.945048252224e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.609762545313e-2" y3="1.280169512137e1" z3="1.412861113938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242627616924e0" y3="1.350663442382e1" z3="5.549626048018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242814922618e0" y3="1.489186346565e1" z3="1.162804972478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.738275203529e-2" y3="1.559821090692e1" z3="-9.164757540974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444641479596e0" y3="1.277502797848e1" z3="1.763009938902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.206763526622e0" y3="1.348063451087e1" z3="1.144295062940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221543706348e0" y3="1.488755210732e1" z3="7.633675027080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444438373811e0" y3="1.559271589262e1" z3="2.139528230497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906618434824e0" y3="1.278830804187e1" z3="3.787487751706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690868065796e0" y3="1.347755870835e1" z3="1.892583586042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674662651957e0" y3="1.488765824348e1" z3="3.442747828020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893818899663e0" y3="1.558865066638e1" z3="3.300023403186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368209753064e0" y3="1.280498726642e1" z3="1.155244857694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126532915842e0" y3="1.351337973976e1" z3="2.072465997121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138229644584e0" y3="1.490753552529e1" z3="2.045078408651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368778811114e0" y3="1.560152186370e1" z3="2.883302329470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832138569581e0" y3="1.277229512440e1" z3="1.861809114722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599562799153e0" y3="1.350413807871e1" z3="2.221423611754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584847880609e0" y3="1.490548076450e1" z3="3.112802365539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826675418055e0" y3="1.558795258833e1" z3="2.329788151146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229987044572e1" y3="1.278828936280e1" z3="3.970417296404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108194547108e1" y3="1.347950628659e1" z3="1.761938181805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107493794296e1" y3="1.489850542501e1" z3="3.137120184199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229158516801e1" y3="1.559473327485e1" z3="2.877529997479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474534894674e1" y3="1.281868198033e1" z3="1.194434411192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352108236350e1" y3="1.352109955717e1" z3="1.756856765835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352297133715e1" y3="1.490661567425e1" z3="1.901974029971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474310159270e1" y3="1.561232022257e1" z3="3.124275419603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720640691436e1" y3="1.279118362471e1" z3="1.618203934874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597606094614e1" y3="1.350394398992e1" z3="1.464579047727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594766472534e1" y3="1.491441448970e1" z3="2.790363709826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718754763469e1" y3="1.561051277180e1" z3="2.603361774098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965718552047e1" y3="1.279373379490e1" z3="6.079825148043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844655771177e1" y3="1.347049752095e1" z3="2.124537268857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843724943141e1" y3="1.488694741324e1" z3="3.140313254352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966084445103e1" y3="1.557759059814e1" z3="3.004408900852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.185762643756e-3" y3="1.702018597814e1" z3="8.048786023344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241119237303e0" y3="1.773504268730e1" z3="2.300917094479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222881303557e0" y3="1.915107298531e1" z3="7.587864189964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.149947376059e-2" y3="1.983347676838e1" z3="-7.995659814972e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459332442319e0" y3="1.698804676523e1" z3="8.736958839888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257990821645e0" y3="1.771902843145e1" z3="1.649945202316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248320251078e0" y3="1.910645605533e1" z3="-2.529417863062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497319147269e0" y3="1.981777590846e1" z3="6.190119343802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.880807456489e0" y3="1.700616199560e1" z3="2.389285226661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678882970455e0" y3="1.770368786705e1" z3="6.979689529844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708770591356e0" y3="1.911001315981e1" z3="-4.419868162915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926145586774e0" y3="1.984410078353e1" z3="-4.017869882358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392850343365e0" y3="1.700894139213e1" z3="1.626961555495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133363626731e0" y3="1.772521653073e1" z3="1.684825974808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149788885229e0" y3="1.914288236112e1" z3="3.905759097287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394008136421e0" y3="1.983887590112e1" z3="-3.571995113129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826099451763e0" y3="1.697533616973e1" z3="6.212013207823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621452167763e0" y3="1.770097065281e1" z3="1.527111802662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617020848294e0" y3="1.909710075171e1" z3="-4.421025971858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847887943117e0" y3="1.979337564592e1" z3="6.625187751869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226900660566e1" y3="1.700601410663e1" z3="1.399270156965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103154741741e1" y3="1.769499646152e1" z3="2.384350064624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106667615309e1" y3="1.909809238831e1" z3="-5.164031548206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230251518242e1" y3="1.983721163384e1" z3="-4.237913016221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476000539296e1" y3="1.702030891400e1" z3="2.365807129660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352438700912e1" y3="1.772255502111e1" z3="1.726552380635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353487874178e1" y3="1.914457965578e1" z3="3.342975049332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475553026887e1" y3="1.987053816832e1" z3="-4.444263006322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719366472623e1" y3="1.701446807601e1" z3="7.649845477927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597305118239e1" y3="1.772614925280e1" z3="6.395841328511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599538291205e1" y3="1.915232354936e1" z3="-3.717782044864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721807298911e1" y3="1.985024183786e1" z3="3.132316958609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962808334088e1" y3="1.701697532466e1" z3="2.250540855099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841507833873e1" y3="1.774704926764e1" z3="1.810056634687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844706174858e1" y3="1.917273185786e1" z3="-1.955923590502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968393622068e1" y3="1.988877733026e1" z3="-5.310670763701e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.808756726550e-1" y3="1.623670866533e1" z3="-1.594895467057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.431227017649e0" y3="1.692917686557e1" z3="-1.892957645965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304722175882e1" y3="1.685216846298e1" z3="-1.897117631355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.084621927350e0" y3="1.439113431420e1" z3="-1.687437687559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015176568867e1" y3="1.432730399911e1" z3="-1.868886106523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.702761066867e1" y3="1.412145401479e1" z3="-1.825373790604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.421106864149e-1" y3="9.873629421373e0" z3="-1.289820019795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.844502371423e0" y3="9.314241612688e0" z3="-1.338073711180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373464284603e1" y3="9.859063609600e0" z3="-1.268117582161e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692448760502e0" y3="8.314361611098e0" z3="-1.411326264881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.053672225234e1" y3="8.422527135133e0" z3="-1.367703527278e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787365372817e1" y3="6.992670496602e0" z3="-1.215939858762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776415257170e0" y3="2.601396081837e0" z3="-1.282504080071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.648271425818e0" y3="2.556786454646e0" z3="-1.307317487006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.375668867785e1" y3="2.873825266535e0" z3="-1.432019390979e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.790827491529e0" y3="1.305767160422e0" z3="-1.414693881646e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.275234093753e0" y3="1.203065142260e0" z3="-1.531344961909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665856946616e1" y3="4.921721055569e-1" z3="-1.231005077211e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0699,-.0356,.0639;-1.1579,.6448,.0548;-1.1778,2.1036,-.0416;.0634,2.82,.2657;2.5719,-.0608,.2758;1.3656,.6905,.0465;1.2898,2.1377,.2495;2.5445,2.8274,.2599;4.9769,-.0083,.017;3.7742,.6775,.2191;3.7203,2.1058,.2944;4.9089,2.8248,.0259;7.3959,-.0191,.0274;6.2,.6626,.0614;6.2121,2.1021,-.0464;7.433,2.8233,.3379;9.8897,-.084,.2773;8.6878,.6988,-.0045;8.6084,2.1356,.3335;9.8586,2.8107,.1961;12.3069,-.0158,.0465;11.0865,.6471,.2362;11.079,2.0948,.3309;12.2368,2.8154,.3394;14.6982,.0124,.0398;13.515,.6989,.0762;13.5106,2.1769,.0041;14.7917,2.8641,.2545;17.2981,.0055,-.0705;15.913,.7907,-.0611;15.9799,2.1778,.3473;17.1851,2.8988,.2261;19.7213,.0484,.0336;18.4964,.7665,.1938;18.3825,2.1404,.2935;19.6526,2.8156,.0393;.0413,4.2232,.1101;-1.2182,4.9702,.109;-1.2255,6.4284,.1065;-.008,7.1337,.1008;2.4877,4.2373,.0715;1.2638,4.9635,-.0068;1.2394,6.3982,.0592;2.4431,7.1025,.2497;4.9497,4.2706,.1833;3.7179,4.9574,.1708;3.6966,6.3837,.2956;4.9315,7.1296,.2708;7.4111,4.2468,.1436;6.1506,4.9734,.1501;6.1465,6.42,.1337;7.393,7.1002,.113;9.8381,4.206,.0441;8.6285,4.9492,-.0069;8.5996,6.3709,.0842;9.8394,7.0396,.2696;12.2598,4.2391,.2063;11.0521,4.9348,.127;11.0483,6.3615,.2578;12.3062,7.144,.2204;14.7336,4.3129,.1811;13.5067,5.0052,.2131;13.5272,6.4215,.1254;14.7488,7.1509,.0981;17.2015,4.3146,.0192;15.9488,5.0081,.0173;15.9167,6.4063,.0459;17.1404,7.1685,-.062;19.6612,4.304,.1936;18.4117,4.9683,.1424;18.4687,6.4026,-.1305;19.6842,7.145,.237;-.0079,8.5142,.2715;-1.2176,9.2608,.3035;-1.2574,10.6929,.1864;-.0513,11.4178,.2574;2.4928,8.5267,.0278;1.1947,9.2021,-.1401;1.2001,10.6815,.0275;2.4709,11.3858,.1243;4.8706,8.5378,-.0214;3.6788,9.293,.2371;3.6724,10.6728,.1104;4.8985,11.3784,.094;7.4283,8.5216,.2049;6.1928,9.2954,-.1818;6.1201,10.7128,.243;7.3591,11.3821,.2435;9.9123,8.4734,-.1096;8.6593,9.2487,.1471;8.6439,10.6325,.1823;9.86,11.3657,.1341;12.3386,8.5169,.2361;11.1254,9.25,.1512;11.0859,10.6688,.1024;12.2827,11.3872,.0473;14.7958,8.5331,.2518;13.5553,9.2127,-.0337;13.5543,10.7018,-.0121;14.7828,11.4332,.2288;17.2108,8.6144,.3303;15.9788,9.2926,.3318;15.9903,10.708,.202;17.2102,11.3876,.089;19.6703,8.5627,.27;18.4353,9.2953,.1798;18.4321,10.6893,.018;19.6406,11.3872,.0099;-.0261,12.8017,.1413;-1.2426,13.5066,.0555;-1.2428,14.8919,.1163;-.0174,15.5982,-.0916;2.4446,12.775,.1763;1.2068,13.4806,.1144;1.2215,14.8876,.0763;2.4444,15.5927,.214;4.9066,12.7883,.0379;3.6909,13.4776,.1893;3.6747,14.8877,.3443;4.8938,15.5887,.33;7.3682,12.805,.1155;6.1265,13.5134,.0207;6.1382,14.9075,.2045;7.3688,15.6015,.2883;9.8321,12.7723,.1862;8.5996,13.5041,.2221;8.5848,14.9055,.3113;9.8267,15.588,.233;12.2999,12.7883,.0397;11.0819,13.4795,.1762;11.0749,14.8985,.3137;12.2916,15.5947,.2878;14.7453,12.8187,.1194;13.5211,13.5211,.0176;13.523,14.9066,.1902;14.7431,15.6123,.3124;17.2064,12.7912,.1618;15.9761,13.5039,.1465;15.9477,14.9144,.279;17.1875,15.6105,.2603;19.6572,12.7937,.0608;18.4466,13.4705,.2125;18.4372,14.8869,.314;19.6608,15.5776,.3004;.0092,17.0202,.0805;-1.2411,17.735,.2301;-1.2229,19.1511,.0759;.0315,19.8335,-.008;2.4593,16.988,.0874;1.258,17.719,.0165;1.2483,19.1065,-.0253;2.4973,19.8178,.0619;4.8808,17.0062,.2389;3.6789,17.7037,.0698;3.7088,19.11,-.0442;4.9261,19.8441,-.0402;7.3929,17.0089,.1627;6.1334,17.7252,.1685;6.1498,19.1429,.0391;7.394,19.8389,-.0357;9.8261,16.9753,.0621;8.6215,17.701,.0153;8.617,19.0971,-.0442;9.8479,19.7934,.0663;12.269,17.006,.1399;11.0315,17.695,.0024;11.0667,19.0981,-.0516;12.3025,19.8372,-.0424;14.76,17.0203,.2366;13.5244,17.7226,.1727;13.5349,19.1446,.0334;14.7555,19.8705,-.0444;17.1937,17.0145,.0765;15.9731,17.7261,.064;15.9954,19.1523,-.0372;17.2181,19.8502,.0313;19.6281,17.017,.2251;18.4151,17.747,.0181;18.4471,19.1727,-.0196;19.6839,19.8888,-.0053;-.2809,16.2367,-1.5949;6.4312,16.9292,-1.893;13.0472,16.8522,-1.8971;2.0846,14.3911,-1.6874;10.1518,14.3273,-1.8689;17.0276,14.1215,-1.8254;.9421,9.8736,-1.2898;6.8445,9.3142,-1.3381;13.7346,9.8591,-1.2681;3.6924,8.3144,-1.4113;10.5367,8.4225,-1.3677;17.8737,6.9927,-1.2159;-1.7764,2.6014,-1.2825;5.6483,2.5568,-1.3073;13.7567,2.8738,-1.432;1.7908,1.3058,-1.4147;9.2752,1.2031,-1.5313;16.6586,.4922,-1.231;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35869.7644507</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8095036</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0732956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-43328.2679420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35155.0546950</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2807697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8987168</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6094073</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4262028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.4480917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2246890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5759935</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8374918</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5742006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3660908</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1078684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9892551</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2594638</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7831875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.2409609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2690395</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7976187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.3792874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4032969</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.4407030</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.7209506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4566476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.2654075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9506490</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3436362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.5444481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3580875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4415591</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.5496757</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4321709</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3917455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.9256038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.6882024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2983271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.7894238</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.8098921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3387625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4682213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.0901072</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4127872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.9365353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.0288699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2716519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.7085727</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.2789443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3945528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.8328105</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.5617989</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3638484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.6702204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.4679003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3556560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.5335629</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.7379378</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3762067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.5293857</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.7583415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3672301</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5089525</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.8549316</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4134996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8345694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.0365888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2523989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3459521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.0115650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3304261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5374866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.1955723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3086049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.9665853</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.2379657</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3862403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.9056508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.4276710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3508882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2866882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.4916851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1232262</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.5051888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4137276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6107120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.6023840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3124842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2267558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.6790122</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4153296</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6834083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.8930862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3277249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2639834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.7828608</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3286577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.1618972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.9209483</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3678922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5088461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.9867635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3458129</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5703490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.9984009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3726243</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0507358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.0597657</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3034616</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3035636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.0836230</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4030471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1168894</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.1845854</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3034217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1503347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.2218915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2968442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3417056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.1873561</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3711390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0876322</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.3745768</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3362005</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8747157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.3412677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3769927</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0608043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.4188770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3053610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4141028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.4151521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3775887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8537256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.6344765</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2954043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2742848</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.6791993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2978835</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5240856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.5741554</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3685781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0066470</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.7752372</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3541342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1790987</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.7323188</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3801231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8561768</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.8197984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2985912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6101819</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.7866867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3728179</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1866488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.0520259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2923572</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5475326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.1204900</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2985827</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7104324</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.9259545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3648513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9190456</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.1299118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3793653</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1864566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.1670303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3714043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4083404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2017493</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3013501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8258038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.1305402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3543880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6716856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2455745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3387862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6986214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2010118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3236486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8349557</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.1751325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3644646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9013954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2810012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3676811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7880815</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3193229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3473887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5723705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2625042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3116231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8565860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2887399</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3550832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5609930</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3569237</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3399584</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2632730</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3473995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3327887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8974360</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3140021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3505928</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9883227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4220302</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3945807</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8000929</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4269517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3465838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8616934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3742069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3137580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9748011</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3859042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3654442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3377749</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4551252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3281488</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8656552</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4036356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3275880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9408100</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3952471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3523006</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9135542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4938886</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3604354</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5988541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5179049</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3423447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4438367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4331648</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3115332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1103583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5048978</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7747159</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5163404</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3455840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4369780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4792986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3249148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0280292</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4655368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3889671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9400283</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5538179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3622292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6884693</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5742599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3423947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2069052</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5341766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2954056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0649668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5196248</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2973372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1561515</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5208333</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3273661</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5413898</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5370716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3189211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1307453</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5104397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3904699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0845740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5945780</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3387965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8455783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6101604</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3468088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7428519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5724568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2926447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5306787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5727982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3152390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4803108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5628386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325404</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2172391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5738527</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3128167</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8558086</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5374643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4162237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0989669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5609952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3787356</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0647088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6211716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3483240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1883183</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5797867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2876127</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1148656</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5650236</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3128261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3927150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5746443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3174408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4251460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5886094</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3042596</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1968622</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5627298</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3754765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2329547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6355773</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3363735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1988705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6412259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3646702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6009351</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6143856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2948266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7836196</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6174653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3275940</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6611539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5979983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3315523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5440380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6054045</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3107137</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9025411</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5632780</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4034705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1235215</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5899530</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3704002</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1207341</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6587077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3513877</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.1705277</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5998534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3132522</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9715405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6004475</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3081815</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4509804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6171115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3116556</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3464688</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6173100</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2997414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3718902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5923600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3773607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2579975</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6433718</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3404196</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3780954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6526842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3696574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3115575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6329930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3142658</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.0615908</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6441090</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3332798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4855973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6096318</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3193208</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7033716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6244111</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3053607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6374504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5881207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3972114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1347888</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6302802</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0555970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6888194</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3538142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.4511654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6086981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3442674</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3073218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6254436</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3030690</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6419080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6593913</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3021836</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3086714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6374261</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2830577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4396301</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6232031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3732804</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1459643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6668894</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3702993</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4178040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6872563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3532774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9426847</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6546282</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2955689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6545919</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6509347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3108679</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4673746</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6379890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3279886</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7277215</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6456323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3121173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3560491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6181399</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3798225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1722415</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6850358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3575416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9995297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7122603</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3502157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9006143</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6647074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2960302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3380034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6477448</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3211051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3730946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6584369</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3236662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4158176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6635060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3090427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7159224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6260022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3918750</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2657710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6555773</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3452452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3342610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6897022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3632879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6780549</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6650996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2882061</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5105368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6545587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3308947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5856288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6402867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3251015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6797804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6498127</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3088420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8040831</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6125371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3968211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2322184</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6431635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3575650</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2653306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6934930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3563370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.2053961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6331431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3159522</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5732172</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6318984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3152859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6506210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6610815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3142379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4339553</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6466652</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2972185</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7597467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6159370</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3881736</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2904875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6486578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3433233</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4203861</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6756149</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3658582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3450943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6570287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3098758</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.6871435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6537960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3368055</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4844046</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6278839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3097077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7266125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6444988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2940792</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7184399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6094198</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3950416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1591684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6520246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3666744</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0872053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7067846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3512861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.8961993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6325060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3206946</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4933176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6309170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3016600</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5829387</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6680003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3019168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2376500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6552191</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2850266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5069063</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6389420</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3779475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2144959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6763110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3585701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4496746</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6939685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3635173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5720034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6679020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2916123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.7265959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6623610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3241532</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4380542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6447825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3181569</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7392477</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6582341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3032485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5106676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6261991</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3837126</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1885248</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6808485</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3621643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1225561</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7180984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3530216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.9094618</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6562205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3060813</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7072985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6481462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3137181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5534577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6755883</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3144600</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2860112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6668415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2980705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6693493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6376778</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3854494</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2878675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6715226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3440014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3950654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6951781</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3655126</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3612218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6729725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3074623</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4170502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6745418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3355199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4331052</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6450712</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3113960</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6994467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6619077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2965834</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7709816</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6251723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3964883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1835055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6636398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3660395</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1035707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7194897</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3516894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.1692577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6382185</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3276618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3897713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6420022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3000957</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.579733</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.409829049147e-2 9.449371072169e-3 -5.705306880322e-1 1.370882722545e0 1.502864944128e0 1.376387214757e-1 1.349351663501e0 2.285238907298e-1 -2.180257979631e-1 -4.087331723358e-1 1.101168186869e0 -6.579152872068e-1 1.496033165003e-1 -1.682877924284e-1 -2.889393813772e-1 -8.104640048789e-1 6.807673951293e-1 -2.311765524533e0 7.122276605378e-1 -9.084289491677e-1 -9.919407726599e-1 -1.020557553737e0 5.683017963815e-1 3.360615849347e-1 -3.975359420130e-1 -8.208410129783e-1 4.869554928622e-1 -1.075741532816e0 1.769189044919e-1 4.849767089524e-1 -3.925831223839e-2 -6.968409804069e-1 -4.291342518939e-1 1.944227622027e0 7.701017454567e-1 -1.077952635660e0 1.099036155684e0 -4.734115947516e-1 -6.511038775178e-1 2.630673629278e-1 -8.306763485995e-2 -1.497761796661e-1 2.154345461748e-1 1.046755268019e0 2.915838460549e-2 -1.278146435660e0 1.257030490492e0 -9.975240167164e-1 -1.384009063320e-1 7.598103933117e-1 -8.691610727187e-1 
-1.360711579444e-3 1.130529272895e0 -1.982311220865e0 1.701410745493e0 -9.363154601187e-1 -5.707111773986e-1 -6.761416080215e-1 1.800137370015e-1 7.703754351180e-1 -2.902634258276e-1 -6.860927936164e-1 3.857665946598e-1 -4.325750482228e-1 4.974434848073e-1 3.690926607205e-1 -9.829509785364e-1 -5.042269398842e-1 -2.546867111351e-1 1.611714638327e0 1.432097484196e0 -4.571972809306e-1 7.525911671031e-1 -4.492179733747e-1 -1.898711660768e-1 -3.413099930664e-1 7.149165327803e-1 -4.802057024972e-1 2.441235546178e-1 8.359799554841e-1 -1.733935041305e0 -2.497517416160e0 1.585461939289e0 -5.253464408953e-1 -1.752467678677e0 7.622673305553e-1 2.809242919059e-1 1.997555659137e0 -8.748900468204e-1 3.026868215561e-1 7.170806006245e-1 2.214615310143e-1 -9.504297071678e-1 -1.808123656304e-1 -1.044759869136e0 4.418039352224e-1 -1.115759859785e0 -1.672847339017e0 5.839062653508e-1 -2.923473062132e-1 -4.481196480308e-1 -2.253617367294e-2 1.496223059721e0 1.584413137493e-1 -1.038619171992e0 -4.984724509003e-1 2.428273346946e0 
-4.635977425843e-1 -7.957775898730e-1 4.813280796244e-1 5.928084240673e-2 2.471663894987e-1 2.539685642180e-1 3.992208625189e-2 3.900337700933e-2 -9.410262984002e-1 8.145130743823e-1 2.550636687636e-1 -5.437740969363e-1 7.145431135105e-1 3.926413361911e-1 8.468376750101e-1 6.745281283869e-1 1.363414997485e-1 -1.884624342855e-1 6.942013564085e-1 4.687297931511e-1 -1.384028915333e-1 2.839055607815e-1 6.170591406862e-1 -1.102908919615e0 -1.023449656770e-1 -5.724509024189e-1 2.416578031493e-1 1.600902090494e-1 -1.398289137596e-1 1.008875379228e0 5.302883509100e-1 3.305016383364e-1 2.497487494578e-1 1.280438282642e-2 -5.754104998333e-1 -1.533717440080e0 -9.303526666478e-2 -5.421836405952e-1 -6.565320111836e-2 1.408289238582e-1 1.016697939290e0 1.484999261707e-1 5.219949962185e-2 -4.706074619024e-2 -4.415002689514e-1 5.264853204361e-1 -9.954674414731e-2 -1.035033932903e-2 7.677520181835e-2 2.302308890147e-1 7.845442710852e-1 4.657321004320e-1 -8.681376776729e-1 -5.367900653950e-1 8.852474803521e-1 
8.692388036744e-1 -8.032996202860e-2 3.260220246282e-1 -6.625689244112e-2 9.735670869239e-2 -3.116344887543e-1 4.694462907232e-1 3.048676481630e-1 7.233832143801e-1 4.500941490682e-1 5.542534430858e-1 5.048417764461e-1 6.193826084142e-1 2.239715942650e-1 -2.279569205642e-1 -7.524274085884e-1 -1.751103379336e0 4.980702127529e-1 2.667914623549e-1 -8.071703561721e-1 1.880131276826e-1 -3.975652511202e-1 5.263918715123e-2 -3.886516589477e-1 -8.011763695232e-1 -6.349625077532e-1 4.251245010684e-1 -1.557813262552e-1 -1.147574522686e0 1.019992645377e0 -7.841310034118e-1 -1.057756980416e0 1.097761099936e0 1.842688997331e-1 2.771368956118e-1 1.718259620396e-1 1.015924096091e0 1.184648495330e-1 -1.344537482184e-1 2.956736101763e-2 1.788913102556e0 1.822073032851e0 1.342656033644e-1 -1.028042897956e0 3.696733399852e-1 1.334356245594e0 7.759158481877e-1 -1.182108818108e0 1.036504315683e0 2.907771052502e-1 2.298382525698e0 1.111505936819e-2 -5.234789064412e-2 -4.616574721444e-1 -1.012888176605e0 -3.519029031982e-1 
-9.919573608332e-2 2.497486469717e-1 -1.773256337763e-2 -3.294549671744e-1 7.416115359563e-1 -5.234919574336e-1 2.475642393144e-1 3.913059131013e-1 -9.216075463595e-1 -5.328775790882e-1 5.770346150630e-1 -1.688252021280e0 -4.734760335970e-1 3.113038838241e-1 -1.374157570916e-1 1.754419159761e0 -4.326425661603e-1 1.598837059487e-1 -8.543739426438e-1 -1.106760489839e0 2.952246513434e-2 -2.796587245920e-1 -3.149450325508e-2 -9.700736702709e-1 -9.323369591782e-1 5.432663219866e-2 2.857436874878e-2 -3.504787009070e-1 1.872742741351e-1 5.949569155773e-1 5.680376544452e-1 8.484094925400e-1 2.024755410108e-1 4.165423791495e-1 -4.903988720769e-1 -2.823469850642e-2 -1.282302325685e0 -1.300425056377e0 7.125851954062e-2 1.888384157383e0 5.806329270584e-1 9.519041767318e-2 -7.828051102564e-2 6.154961878797e-1 -4.592578450074e-2 -4.469425700146e-1 -1.040161211408e0 -5.651091322970e-1 9.593036100146e-1 1.130359745903e-1 1.208404295522e-1 3.467087522857e-2 -1.275938950227e0 7.118605503108e-1 3.361895022026e-1 
-5.949549367091e-1 4.052320295682e-1 1.168267141258e-1 -9.723382014055e-1 -2.767678106321e-1 3.941659724019e-2 6.731900861146e-3 -7.738562475322e-1 -1.211516458210e0 5.031004001483e-1 4.186985081986e-1 -7.841403134442e-2 -2.326040792167e-2 -5.479621494251e-2 -1.789845664632e-2 2.178598017062e-1 4.755092835961e-1 1.848249948390e-1 1.019894847033e0 1.312831068632e-1 1.113790514273e0 4.935423542016e-1 -5.265555122188e-1 -9.683832351100e-1 -1.167536776287e-2 -7.737473361254e-1 -5.376117739592e-1 -2.687168776585e-1 -1.081376199170e0 -8.403966974596e-1 2.805497601480e-1 -5.344651484623e-1 -2.359197109034e-1 -9.059457068183e-1 1.045665930471e-1 6.179687415226e-1 -1.821988647591e-2 3.200064039622e-1 8.643766069730e-2 -3.592506751806e-1 -7.006804499701e-1 -2.614500367459e-1 -1.431800303966e-1 -1.176926846590e0 4.368525429168e-1 -3.901763037139e-1 -1.021829256022e-1 6.662431536205e-1 7.175344524058e-1 -1.352524474143e-1 4.632528167490e-1 3.111482106717e-1 -5.203616947470e-1 -1.594334062885e-1 -8.386365544000e-2 
7.174538839965e-2 5.775542420094e-1 -7.876556923884e-1 -1.617332666630e-1 6.635559154199e-1 -6.914607876321e-1 7.246247219562e-1 -2.598365593948e0 5.671516728688e-1 -2.454475845405e-1 1.488002249861e-1 7.284081790748e-1 -5.106050014235e-1 9.758693270150e-3 1.494250938926e0 -3.362332859433e-1 -2.335373496747e0 7.732065994239e-1 8.760215757280e-2 2.078669055588e-1 -2.092603937111e-1 4.930363201558e-1 4.106591833734e-1 -5.799305820033e-1 2.761221043375e-1 1.359039358302e-1 3.158091642297e-1 -1.118113009441e-1 -4.708910472162e-1 1.118617202856e-1 4.309655334443e-1 -2.898082825837e-1 1.787810990426e-2 -5.164409034522e-1 5.372695253538e-1 7.811713219221e-1 -4.964684938618e-1 9.827047122335e-1 -4.867900014692e-1 -1.515288658155e-1 1.819269796361e-1 1.044969818146e-2 -1.630519719333e-1 -2.324181553841e-1 6.618726602717e-1 1.745792905728e-1 8.442049523941e-2 -1.912736164317e-1 -9.163595134865e-1 -8.764205259775e-2 2.935371342849e-1 -3.233054495029e-1 -4.134259126530e-1 3.304851267821e-1 -4.916802939406e-1 
-2.283034150686e-1 -1.028751669828e-1 2.267672096103e-1 2.981430554951e-1 -1.158293974246e0 1.082275760877e-2 -6.490047378032e-2 -1.834669320233e-2 -2.449437259005e-1 -6.160471801313e-1 -5.836314334810e-1 -8.908387055290e-2 -1.875756038487e-1 4.690320399475e-1 -1.834166691083e-1 -2.701197392979e-2 -9.995476199850e-2 -4.208895271182e-1 8.503005055730e-1 -3.578235543503e-1 -5.618847535334e-2 2.210245097845e-1 1.350876657349e-1 1.128547307691e-1 -4.267579805660e-1 -2.307622931725e-2 -1.723088852620e-2 -3.940380286237e-1 2.144651320504e-1 2.100872046052e-1 3.309644447962e-1 1.157378150950e0 1.313860465358e-1 -1.170430078639e-1 7.116482974434e-1 -2.388560165586e-1 -2.116478439265e-1 -3.566494704659e-1 -7.793017840184e-2 1.940533205762e-1 -5.733935226141e-1 1.097787882237e0 -1.866714849216e-1 -4.889097170632e-1 7.753754610511e-2 -1.746961069706e-1 -6.387748930820e-1 1.026100727616e0 -5.123930489654e-1 -1.172411240749e0 9.386625127404e-1 -1.734873187706e0 -7.327185540524e-1 -1.488726575220e-1 -5.793562181935e-1 
3.097305126500e-1 -1.220110903370e-1 -1.710447590011e-1 -3.063658871571e-1 7.466423279638e-2 5.951385521821e-1 8.191464515880e-2 4.144146870982e-1 2.111244268478e-1 -5.505341171220e-1 -1.776712923809e-1 3.074698268749e-3 7.436938892921e-1 5.319567306853e-1 5.037795099654e-1 -5.480635491141e-2 3.128981986269e-1 -4.347330489585e-2 1.347799260831e0 1.739642126831e-1 -6.147921382769e-2 4.533546812558e-1 -2.656813396269e-1 1.166801976301e-1 1.060361627100e-1 4.691958383936e-1 5.413860446189e-1 4.629268495567e-1 -4.091985507540e-1 3.193287846818e-1 -1.279382651400e0 2.833915106131e-1 -8.848628886246e-1 -8.495372157820e-2 -7.278579785353e-1 -1.349978630308e0 5.289035018998e-1 2.829888184281e-2 -4.948890840808e-1 -5.830278444164e-1 -5.857299008027e-1 5.505456874314e-1 2.444867272214e-1 9.062192487730e-1 1.328495826488e-1 -7.120186165490e-1 -1.684354822205e-1 8.384188885391e-2 -7.594301248743e-2 7.196711551355e-1 4.391834685892e-1 7.831033164576e-2 4.785015024497e-1 -2.625525464672e-1 1.006297272637e0 
-1.159654871042e-1 -1.123864018246e0 7.736383812810e-1 -3.117417070283e-2 4.167782978194e-2 4.403264515165e-1 4.887493189306e-1 4.466128622637e-1 -1.795214858724e-1 -4.366884740750e-1 4.473152238057e-1 -3.300107395486e-1 4.755004222845e-1 1.825396675285e-2 8.781090006456e-2 1.152554618299e-1 -1.263926904188e0 7.112603422070e-2 9.235740950876e-2 -5.072279812791e-1 -3.344377337670e-1 -4.099242608703e-1 6.400787157019e-1 2.320379075327e-1 3.830462559947e-1 3.732471909707e-1 -2.805077354140e-3 2.348685125468e-1 1.173176753117e-1 -9.832871067951e-2 2.752941771558e-1 3.833447629396e-1 1.519892709401e-1 -9.432402052690e-1 -4.645111076344e-1 1.049798824344e0 8.565860881431e-1 -1.990936797366e-1 8.945097584025e-1 -7.697651987864e-1 8.525883722842e-1 2.309950519775e-2 -7.205798223682e-1 5.283621068147e-1 -3.877133940264e-1 -2.898693927851e-1 3.000639203160e-1 1.510735800054e0 -3.137386810142e-1 3.507599540297e0 3.329348455379e-1 5.091258398827e-1 1.798812997669e0 -4.800968975615e-1 5.691381765606e-1 1.822425824709e0 
-1.642939504228e0 4.787310065363e-1 1.553622171702e0 2.284171083838e-2 2.486566926933e-1 5.273857445124e-1 -2.111084488782e-1 -1.270927810481e-1 1.594650741219e-1 1.078301954317e0 2.220241963265e0 -1.946222145763e0 3.779187951859e-1 -1.821278471310e0 -2.820932221756e0 -1.031461680178e0 1.221335499903e0 -1.120676191676e0 2.514921039107e-1 1.889429625582e0 5.608903895095e-1 -5.481048869653e-1 2.296541352779e0 -4.576967666372e-1 -1.668525656724e-1 -7.116933717741e-1 -3.907583674571e0 -6.791088416173e-1 -8.880042080789e-1 4.851363626116e-1 -6.995533970536e-1 -4.435498054480e-1 7.759495375159e-1 6.386574729418e-1 -2.296349874565e0 2.212346432631e0 -2.614152660459e0 -3.818822585765e-1 2.147076419353e0 -1.781615262880e0 -1.261760140336e0 2.277099569341e0 -5.070065669297e-1 5.382564600625e-1 -1.706303343649e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.138078367009e-1 -2.619909532729e-1 -5.927289271625e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.907583674571e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.955645507927e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.907583674571e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012567613037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037382058800e-1 5.058501584995e-1 4.623515805870e-1 7.745742754406e-1 4.468902673327e-1 4.996795082807e-1 1.648408026658e-1 4.915121401443e-1 4.893649082165e-2 3.301689920121e-2 3.258275203506e-3 3.177906554956e-2 4.613994343030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999352207202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815213697435e-1 5.173042548129e-1 4.551865557383e-1 7.411387204325e-1 4.250038542048e-1 4.875412139135e-1 1.858793552591e-1 5.407137226388e-1 4.630439876255e-2 2.628154260491e-2 3.327262866016e-3 3.814661530142e-2 5.100334092386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971899338810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835910569535e-1 5.939101287117e-1 3.796048246516e-1 5.801050816814e-1 3.743594882447e-1 5.467900542296e-1 2.885727526498e-1 5.388204110504e-1 5.014381778322e-2 6.329661532194e-2 6.015305058466e-2 5.671965363075e-2 5.583240331621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052477847468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018730941905e-1 4.999153631844e-1 4.761260632888e-1 8.142153369945e-1 4.885694039506e-1 4.763288056468e-1 1.754395209457e-1 4.626079987663e-1 4.768666832062e-2 2.998917119626e-2 5.999260417277e-3 2.723179442573e-2 4.649536614031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009228637659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729853105309e-1 5.343246452383e-1 4.639984726682e-1 7.448062884969e-1 4.696406693651e-1 5.001877521202e-1 1.736587742135e-1 4.816534160153e-1 4.811284419370e-2 3.552117910926e-2 8.607913942638e-3 2.889273999511e-2 4.683863177041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.902628204432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.585719326581e-1 6.178507171665e-1 3.737562221656e-1 5.647436355569e-1 3.868014754371e-1 5.374411397792e-1 2.645959431189e-1 5.388615361821e-1 5.227055170628e-2 5.415823927518e-2 4.999937023224e-2 5.532743353469e-2 4.825000761896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930472674876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.340663510638e-1 5.824370918259e-1 4.427745303490e-1 6.106503085494e-1 4.087784299656e-1 5.014264080447e-1 2.015495962547e-1 5.477515960789e-1 4.763546877652e-2 3.392821094931e-2 2.512175892069e-2 4.578406286280e-2 4.856886123485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982782512429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693352576751e-1 5.321696212013e-1 4.358144419155e-1 7.013078166061e-1 4.294362862115e-1 5.196485296813e-1 2.018711552520e-1 5.161141736474e-1 4.734719729111e-2 3.617302237116e-2 8.929798342140e-3 3.567525252464e-2 4.895995970996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987735463678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604504902763e-1 5.278453233752e-1 4.426045181191e-1 7.267206620830e-1 4.328420318449e-1 5.122456775297e-1 1.957279163014e-1 5.207791040468e-1 4.796614320597e-2 3.322810163686e-2 4.263218516893e-3 3.531627635101e-2 4.774600039053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978807712352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806243774807e-1 5.207101233840e-1 4.334107163114e-1 7.112149279579e-1 4.327478631678e-1 5.072568138766e-1 2.009035628689e-1 5.200969643797e-1 4.627134655086e-2 3.366937188479e-2 6.349384318014e-3 3.680725918378e-2 4.874500098730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024319957661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802610866620e-1 5.155719062055e-1 4.432279708896e-1 7.524382820951e-1 4.711034246983e-1 5.059141873710e-1 1.906411756856e-1 4.929347994270e-1 4.714247252327e-2 3.465127877642e-2 7.419234502807e-3 3.312669616473e-2 4.988744265999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947658134629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898795672873e-1 5.923363607670e-1 3.912225587196e-1 5.667149418805e-1 3.815522366911e-1 5.483245457894e-1 2.755417843800e-1 5.412438746402e-1 4.910773629224e-2 5.064394002133e-2 5.422791680835e-2 5.455869799999e-2 5.230397335184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008205971993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929168194315e-1 5.117709398782e-1 4.477361443155e-1 7.636114317698e-1 4.483068428841e-1 5.065830288811e-1 1.708186727663e-1 5.009819383921e-1 4.828390491671e-2 3.290335327418e-2 2.924953894577e-3 3.280147781092e-2 4.856646377800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003126161137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769314813038e-1 5.209194603735e-1 4.439678138991e-1 7.396152252429e-1 4.313092760032e-1 5.041182332504e-1 1.861438924875e-1 5.351480497008e-1 4.775112215488e-2 2.715286270336e-2 3.731397423504e-3 3.689529511263e-2 4.944205148142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974286017981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.828916384512e-1 5.958247267231e-1 3.749842684002e-1 5.692281877368e-1 3.781959490997e-1 5.505412917390e-1 2.977571006949e-1 5.322689430582e-1 4.949777189420e-2 6.583314947822e-2 6.489566894217e-2 5.752202167754e-2 5.484530008624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050534967268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846222206874e-1 5.104791144055e-1 4.737032463353e-1 8.049790712715e-1 5.052669687294e-1 4.726819627110e-1 1.809773268868e-1 4.600562128668e-1 4.627076417124e-2 3.007182492578e-2 7.020671086585e-3 2.659862208248e-2 4.780696110798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015727467857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716592696097e-1 5.401735801646e-1 4.601181789054e-1 7.479821339685e-1 4.865767424276e-1 5.021152384856e-1 1.672684902832e-1 4.709788364315e-1 4.740838667589e-2 3.640920895260e-2 1.021530778360e-2 2.805554012882e-2 4.676655404040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.885185912092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.728575324477e-1 6.086444682144e-1 4.033949469599e-1 5.509661781140e-1 3.933498549974e-1 5.197482795187e-1 2.672121723628e-1 5.257288368916e-1 5.065124534674e-2 5.007370742208e-2 4.474577791238e-2 5.152487160820e-2 4.628804029610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991719830797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641539486132e-1 5.544146402959e-1 4.786289010383e-1 6.846506526141e-1 4.426987824278e-1 4.729679173947e-1 1.846101045749e-1 5.295157134364e-1 4.569128252160e-2 2.935431529715e-2 1.438313766948e-2 4.120556058606e-2 4.944487432752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957768286133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705996260975e-1 5.324536982697e-1 4.156695968375e-1 6.808869135252e-1 4.247417161149e-1 5.328545733460e-1 2.025607218453e-1 5.184730343600e-1 4.753837539407e-2 3.950751149948e-2 1.038733436343e-2 3.410984193320e-2 4.798534254708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984438214173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656399844911e-1 5.248400507189e-1 4.398704318970e-1 7.326806104861e-1 4.321691798395e-1 5.136448672013e-1 1.914647907587e-1 5.199576161239e-1 4.749117702568e-2 3.136702721149e-2 3.441720458393e-3 3.425218321029e-2 4.761857475057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970726547064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831832847542e-1 5.230502606146e-1 4.394468159165e-1 6.986038347372e-1 4.278979401476e-1 5.057366061563e-1 1.910955979244e-1 5.268002705897e-1 4.563409125153e-2 3.456747176712e-2 7.103852714496e-3 3.774149430363e-2 4.986502618629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006528067147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787280755283e-1 5.176017233326e-1 4.337644423103e-1 7.479483577693e-1 4.539091936378e-1 5.043018542174e-1 1.942571503372e-1 5.091674571532e-1 4.571700953931e-2 3.151021522159e-2 4.158088898133e-3 3.639202276673e-2 4.907247643492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017876377287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793763158360e-1 5.275252360795e-1 4.656504666813e-1 7.504746585048e-1 4.673957266424e-1 4.916090767028e-1 1.733995013753e-1 4.941398752878e-1 4.579391321611e-2 3.197895584323e-2 8.419996047007e-3 3.327992205819e-2 4.883273301298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006463194445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825455285293e-1 5.147082090625e-1 4.274457921046e-1 7.447840698422e-1 4.586843985841e-1 5.227553186538e-1 1.885082239924e-1 5.033222945520e-1 4.872421894769e-2 3.399274500160e-2 3.704286483846e-3 2.970001635940e-2 4.758809233112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008410892382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881604475664e-1 5.136272778427e-1 4.461360708687e-1 7.605647024113e-1 4.440103406698e-1 4.938517175389e-1 1.745012455159e-1 5.208143636712e-1 4.759362026137e-2 3.028705331869e-2 2.823643916212e-3 3.615127380603e-2 4.988913499482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911228729766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.619586805507e-1 6.117728414433e-1 3.982565624746e-1 5.491946532610e-1 3.966417380814e-1 5.156839443025e-1 2.793239704099e-1 5.320229040292e-1 4.439787675026e-2 6.151266678599e-2 5.289534541653e-2 5.259566187699e-2 5.497188438359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948893113145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593532624857e-1 5.689932823681e-1 4.412323517949e-1 6.177522297790e-1 4.388554818662e-1 5.104621371523e-1 1.926946420906e-1 5.252719465162e-1 4.683569291212e-2 3.462411752930e-2 2.211489552253e-2 4.163515775505e-2 4.906791537281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001350686669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.173808028741e-1 5.711391894316e-1 3.668752452200e-1 6.428879257050e-1 3.956561883250e-1 5.523489245341e-1 2.756403983492e-1 4.944495254323e-1 5.301505355167e-2 6.467955335116e-2 5.753068342632e-2 5.279640443181e-2 5.695079203720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994323778637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.257401008838e-1 5.678735019014e-1 4.112216370806e-1 6.076927331643e-1 3.800908705904e-1 5.297688790854e-1 2.930476285445e-1 4.920023877543e-1 5.330079792321e-2 6.025609139697e-2 6.120628970470e-2 5.961606365815e-2 5.250679694874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053016739093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658934815126e-1 5.203473046802e-1 4.997676054947e-1 8.043314061248e-1 4.725277901735e-1 4.518855889876e-1 1.848618012800e-1 4.914133843232e-1 4.628497942859e-2 2.619983952415e-2 7.160926552413e-3 3.283804973317e-2 4.950458127801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969255242002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814360652781e-1 5.216228421728e-1 4.282003795724e-1 7.060276289515e-1 4.544957099156e-1 5.159811834645e-1 1.914773941735e-1 4.998805090240e-1 4.762576324288e-2 3.489966287397e-2 4.561941820676e-3 3.724728309955e-2 4.579887841301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003179144187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690732967608e-1 5.218296049763e-1 4.521657830003e-1 7.432020328010e-1 4.364278765826e-1 5.014136302723e-1 1.926086822847e-1 5.168388449635e-1 4.748948243663e-2 3.320379354313e-2 3.672557620132e-3 3.573691877761e-2 4.951664016791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000187864852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837921768035e-1 5.204534299576e-1 4.458977469992e-1 7.226230966173e-1 4.780053671972e-1 5.125669163362e-1 1.913522347694e-1 4.788418604668e-1 5.182377042193e-2 3.531276441598e-2 6.723980365324e-3 2.843773736770e-2 4.435678313365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024762820060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863904146855e-1 5.107163181478e-1 4.593292357652e-1 7.850903658314e-1 4.699488443189e-1 4.984978228033e-1 1.781899152510e-1 4.730837672333e-1 4.863459269689e-2 3.245800462429e-2 4.918469915675e-3 2.960971827741e-2 4.789535050908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967683309556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.136041882656e-1 5.816994592977e-1 4.054874721110e-1 5.836785518400e-1 3.939438029425e-1 5.239837472895e-1 2.661554163332e-1 5.320417616782e-1 4.818000327274e-2 5.089751903791e-2 6.010937895908e-2 5.495253911305e-2 5.294946941563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976428536494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016709110200e-1 5.113743205512e-1 4.566727433978e-1 7.212086151432e-1 4.552851576031e-1 5.022846424304e-1 1.728938929316e-1 4.874124798583e-1 4.861010712809e-2 3.736989377164e-2 4.059816106225e-3 3.318781491739e-2 4.439814163543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003908954371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.101158162642e-1 5.020632634583e-1 4.610859735838e-1 7.762229756498e-1 4.589379274855e-1 4.816424794054e-1 1.629297995860e-1 4.909964666017e-1 4.593065667151e-2 3.263296898614e-2 2.835804784770e-3 3.129318860361e-2 4.722163329041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992457939656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850026268215e-1 5.150141487039e-1 4.420983765602e-1 7.568420134508e-1 4.534638892943e-1 4.965076472279e-1 1.725968084879e-1 5.064683409708e-1 4.517912970549e-2 3.366190117724e-2 2.165503639180e-3 3.429001398578e-2 4.916753963122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997936194600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799377556379e-1 5.174410950911e-1 4.558323041817e-1 7.489657082195e-1 4.302807250115e-1 5.078176979155e-1 1.822066239802e-1 5.093433069808e-1 4.979027172759e-2 3.443323632590e-2 2.823913614761e-3 3.340292729699e-2 4.566062861633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989072426187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840497220994e-1 5.176411869215e-1 4.549163007387e-1 7.421422763952e-1 4.520151838966e-1 4.982315788626e-1 1.764090184276e-1 5.004519279732e-1 4.646640276140e-2 3.227928454307e-2 3.922603543354e-3 3.379978969786e-2 4.674715032626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994801431186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854975407650e-1 5.127477529480e-1 4.459085903284e-1 7.823295549881e-1 4.598401706370e-1 4.927431368929e-1 1.689938430782e-1 4.889948027006e-1 4.629096239924e-2 3.211490011890e-2 2.462635790820e-3 3.020340011597e-2 4.667414042285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994354056905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921291052000e-1 5.135871799458e-1 4.497279669789e-1 7.486639703021e-1 4.673362782384e-1 4.981159229653e-1 1.704834356772e-1 4.899536646509e-1 4.596489888274e-2 3.529545265248e-2 3.298311792523e-3 3.353164397774e-2 4.626622564124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024018707598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955032681353e-1 5.128187196683e-1 4.633543453230e-1 7.845791051786e-1 4.605424475866e-1 4.672790880383e-1 1.738246220979e-1 5.012605154269e-1 4.549366980169e-2 2.858948472519e-2 7.102246533918e-3 3.522569014433e-2 4.844550493821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006294580872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928045640600e-1 5.154958693885e-1 4.570053182876e-1 7.392001051345e-1 4.455005601744e-1 4.878268148298e-1 1.803918801685e-1 5.230580980206e-1 4.639518410009e-2 2.919623488176e-2 4.718995008253e-3 3.540122599155e-2 4.929973082668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989643045409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845382093926e-1 5.151238214150e-1 4.375465108368e-1 7.571206675554e-1 4.445846968760e-1 5.053542189744e-1 1.764516774697e-1 5.075885633769e-1 4.640603530763e-2 3.149584492528e-2 2.448083479258e-3 3.311641531717e-2 4.786830048287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977431787271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114067340737e-1 5.081036501553e-1 4.504325962432e-1 7.370308071820e-1 4.557085937028e-1 4.946454758523e-1 1.671254489945e-1 4.866729957531e-1 4.700912023106e-2 3.451074912365e-2 5.068884401974e-3 3.373429664181e-2 4.598243491504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033403304285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978548022003e-1 5.091012700134e-1 4.643016417672e-1 7.999552456416e-1 4.658854312393e-1 4.688931472081e-1 1.730409930418e-1 4.929604159737e-1 4.620886690524e-2 2.651706062365e-2 7.429892293663e-3 3.394826372498e-2 4.730627365187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974730297614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007507975238e-1 5.122793609903e-1 4.566069500826e-1 7.241927201792e-1 4.447335777068e-1 4.939902556223e-1 1.757550667380e-1 5.011226215247e-1 4.675815851985e-2 3.484179565889e-2 4.841456105115e-3 3.254518558003e-2 4.631235138251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994399286346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954749733703e-1 5.099397200928e-1 4.471010320753e-1 7.621114543912e-1 4.553714245949e-1 4.952179219285e-1 1.719301447986e-1 4.973553733149e-1 4.639768028989e-2 3.168977751012e-2 2.557438677555e-3 3.206366934145e-2 4.718867596002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984526854851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829315110495e-1 5.184214275683e-1 4.495902339865e-1 7.445046551445e-1 4.526969125980e-1 4.946731965997e-1 1.724961067581e-1 5.045868144774e-1 4.515510228132e-2 3.233102599423e-2 2.460232040717e-3 3.760167160912e-2 4.707796474322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020573458635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935046775782e-1 5.022956341294e-1 4.543143001913e-1 7.810978756467e-1 4.375868623655e-1 4.877448904422e-1 1.915524331509e-1 5.100195805595e-1 4.648631060496e-2 3.017552492705e-2 3.075169846168e-3 3.512736523745e-2 4.759283395616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994743193941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693923937629e-1 5.200309880045e-1 4.364576876936e-1 7.616895017443e-1 4.521156512535e-1 5.135948432416e-1 1.851483596907e-1 4.963907695759e-1 4.819095903901e-2 3.088367661420e-2 3.140443434093e-3 3.175263399764e-2 4.595528588885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990225872859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730205663092e-1 5.212091743978e-1 4.401762208744e-1 7.585503099143e-1 4.543766874192e-1 5.036349619235e-1 1.763200119671e-1 5.013596516083e-1 4.692619058463e-2 3.136765189240e-2 2.810407671711e-3 3.293974642097e-2 4.753429187578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988127572680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815760384883e-1 5.196653107067e-1 4.422052061320e-1 7.268992298394e-1 4.555039995652e-1 5.094805431581e-1 1.792774138384e-1 5.046946050060e-1 4.713946822567e-2 3.467044377398e-2 3.473216203504e-3 3.614154159347e-2 4.740055614896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014809966250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850032587863e-1 5.292603650976e-1 5.171986586680e-1 7.486794206367e-1 4.615868740367e-1 4.445429645642e-1 1.651124040791e-1 5.056222505570e-1 4.497817246738e-2 2.268436933295e-2 7.777585254239e-3 3.383429941676e-2 4.852934335307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983805146194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967349457294e-1 5.133298463187e-1 4.411975637361e-1 7.332640665699e-1 4.450234968869e-1 5.047772927770e-1 1.787404312386e-1 5.018417265740e-1 4.848739302652e-2 3.480028521897e-2 5.583172350400e-3 3.396615433218e-2 4.605877143563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985256124244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744346573760e-1 5.203958875923e-1 4.346171839232e-1 7.427098702809e-1 4.396893694789e-1 5.089832121985e-1 1.793611397141e-1 5.193364524322e-1 4.635978942704e-2 3.324987838719e-2 2.728640482848e-3 3.454231516436e-2 4.884772778604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988336509232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021456470947e-1 5.085978707862e-1 4.476468900947e-1 7.424316511819e-1 4.552100369909e-1 4.987752602597e-1 1.751548704839e-1 4.938080740503e-1 4.772269432240e-2 3.423337554348e-2 4.257589321000e-3 3.159735272565e-2 4.675519637735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990919579585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971263983626e-1 5.107337506625e-1 4.429639419086e-1 7.350939892549e-1 4.514030626580e-1 5.126817419332e-1 1.833462164439e-1 4.895071491388e-1 4.954830237049e-2 3.812447729307e-2 3.934498118790e-3 3.172339268550e-2 4.473265875453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970201076231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772052086251e-1 5.307587002551e-1 4.302002065596e-1 7.025910052558e-1 4.328389334217e-1 5.045429778903e-1 1.865681069769e-1 5.290710942601e-1 4.700338504777e-2 3.665725762449e-2 7.932708626214e-3 3.589186307095e-2 4.893962861693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002912966259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999755030060e-1 5.096552005457e-1 4.465516302865e-1 7.597010121779e-1 4.542499988641e-1 5.044943746722e-1 1.712030721570e-1 4.912615719527e-1 4.783733561120e-2 3.672911275682e-2 3.413117208599e-3 3.186325585997e-2 4.597778115984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987202715904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796058186220e-1 5.181596133200e-1 4.360363141703e-1 7.602242084219e-1 4.447205081727e-1 5.097425522477e-1 1.702237353995e-1 5.042343882166e-1 4.763476388696e-2 3.520656642552e-2 2.280144566226e-3 3.236621196459e-2 4.676789049021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009225589301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659963251888e-1 5.227650922596e-1 4.344136615860e-1 7.471479635461e-1 4.419864936291e-1 5.223539588498e-1 1.934685493314e-1 5.098577445108e-1 4.983469384743e-2 3.670123820606e-2 2.811534452385e-3 3.454429896851e-2 4.734403492464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995638299949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660252616638e-1 5.256730690026e-1 4.559472438203e-1 7.438620889187e-1 4.477352738513e-1 4.913654332869e-1 1.865262159722e-1 5.110890835166e-1 4.566935444608e-2 3.100705340938e-2 4.123415435794e-3 3.826226476499e-2 4.835254186018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002554788785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691220413166e-1 5.206428081700e-1 4.567291481163e-1 7.635961666878e-1 4.390832346476e-1 4.989147211462e-1 1.852811806103e-1 5.057272758830e-1 4.730047195523e-2 3.337586241415e-2 3.181985957614e-3 3.245861013017e-2 4.714128174948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996177927263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840778513699e-1 5.144173730126e-1 4.163118024964e-1 7.458483201750e-1 4.581065955209e-1 5.309686219794e-1 1.877153164120e-1 4.959278794908e-1 4.852493788161e-2 3.648203621793e-2 3.373929894563e-3 2.701933407808e-2 4.740392873410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020736635256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.360274296149e-1 5.606786049791e-1 4.060490287796e-1 6.347948967167e-1 3.889983530911e-1 5.312608201759e-1 2.797922069446e-1 4.963209148843e-1 5.356833422721e-2 5.732303176526e-2 6.296844041883e-2 5.901330911560e-2 5.394126454286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004726349310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129867348185e-1 5.072502544409e-1 4.830410969450e-1 7.551213241367e-1 4.511342159992e-1 4.586332122459e-1 1.663098025554e-1 5.079412645077e-1 4.547681848045e-2 2.603121657345e-2 4.304512469725e-3 3.773797254824e-2 4.875792358846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023676353387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875122316603e-1 5.129622134795e-1 4.866638489189e-1 7.686371112846e-1 4.382938669715e-1 4.602424263616e-1 1.801373131142e-1 5.245008869232e-1 4.636362280447e-2 2.657357581469e-2 4.367482328020e-3 3.762892676101e-2 4.979284696473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026103590964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.231165507112e-1 5.612924991181e-1 4.025364069758e-1 6.149407465607e-1 3.991331300257e-1 5.294158627705e-1 3.037309515163e-1 4.966114421948e-1 5.158951210829e-2 6.949557802968e-2 5.923544043081e-2 5.391344077726e-2 6.109202974491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022048362170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990521363748e-1 5.103264457131e-1 4.573198418019e-1 7.686330764502e-1 5.073618755042e-1 4.937908609166e-1 1.748692233510e-1 4.555102076121e-1 4.666867643144e-2 3.230966283598e-2 5.805358330845e-3 2.541753917465e-2 4.498345767351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026429599362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851135748534e-1 5.197073289952e-1 4.824616424357e-1 7.648504217751e-1 4.842838239808e-1 4.920220802939e-1 1.804661029700e-1 4.607461548933e-1 4.822570741747e-2 3.226992187812e-2 7.343780400094e-3 2.517093699960e-2 4.376812246925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993039045641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873375415556e-1 5.142788428839e-1 4.395515983302e-1 7.543474816947e-1 4.520062554342e-1 5.045460865346e-1 1.777026651901e-1 4.987517404211e-1 4.595778726266e-2 3.314536581644e-2 3.038223456207e-3 3.420760565348e-2 4.816785140777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987212139721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826050914111e-1 5.173065778627e-1 4.381214692357e-1 7.350404200327e-1 4.411099031920e-1 5.069103844024e-1 1.872564674612e-1 5.125367480984e-1 4.615741414102e-2 3.345220250856e-2 4.610773694582e-3 3.373095677836e-2 4.837373090266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010021166732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848263142346e-1 5.194142652962e-1 4.672003801600e-1 7.609853113016e-1 4.654002539929e-1 5.015401889673e-1 1.711453085526e-1 4.750585124002e-1 4.909894561461e-2 3.574864821979e-2 5.031943338477e-3 2.922223044040e-2 4.534886421303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.888021871043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.229968187806e-1 5.929333140603e-1 4.368228886601e-1 5.594841243001e-1 3.809053276489e-1 5.360031156994e-1 2.146043767343e-1 5.362307308722e-1 5.184359372255e-2 3.759869953182e-2 2.611459501036e-2 4.222035008855e-2 5.026393593414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048341354991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848263658874e-1 5.869459014297e-1 3.742712450867e-1 5.894562668104e-1 3.858734195427e-1 5.211765256312e-1 3.276203942947e-1 5.541957712790e-1 6.342246711940e-2 6.294139246023e-2 7.099163653458e-2 7.207745420206e-2 5.454251471260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943084406378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.270269379496e-1 5.762097601334e-1 4.113528725399e-1 5.965383255072e-1 4.092380341303e-1 4.934756237952e-1 2.407655146603e-1 5.450908674316e-1 5.097557420335e-2 4.310915566929e-2 4.815016665643e-2 5.327893095825e-2 4.787264274353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005620749827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810589761289e-1 5.120402820325e-1 4.452131836588e-1 7.673979236916e-1 4.385974619370e-1 5.119582489333e-1 1.848052761442e-1 4.976132537793e-1 4.936137919116e-2 3.631335787367e-2 3.612218526783e-3 3.176148732625e-2 4.588770060388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.879259685436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.281883489530e-1 5.937917027535e-1 4.419414960633e-1 5.467699613543e-1 4.010910252832e-1 5.247637300046e-1 2.175960992518e-1 5.148331146903e-1 5.083633687014e-2 3.821979556571e-2 2.854624266889e-2 4.296948655356e-2 4.971234542381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982245218822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947860697716e-1 6.141499766451e-1 4.391393935089e-1 6.396289266659e-1 4.840724156179e-1 5.431742890536e-1 1.807585672556e-1 4.777485461292e-1 5.062729098457e-2 5.518117781287e-2 2.371150856153e-2 3.042309529384e-2 4.884396152091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017122541767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719605855580e-1 5.130362559796e-1 4.434826200146e-1 7.513666138983e-1 4.338416829219e-1 5.062327305429e-1 2.126998605909e-1 5.173788564407e-1 4.643596598821e-2 3.177982137865e-2 3.870797263819e-3 3.732400178116e-2 4.771274940843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984270765385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689191118462e-1 5.256749333143e-1 4.348448917019e-1 7.220863313243e-1 4.422776157871e-1 5.177011102117e-1 1.877739929417e-1 5.153782773989e-1 4.769950802907e-2 3.450236629938e-2 2.915317560618e-3 3.683528728909e-2 4.766202168057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951329287359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.520616205831e-1 5.826730117520e-1 4.519708855989e-1 6.358785369866e-1 5.004743125404e-1 5.076063245363e-1 1.720811524330e-1 4.550747843577e-1 4.696016482556e-2 4.640404933891e-2 2.528363999954e-2 2.732641397888e-2 4.753439042801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061223700764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985647438980e-1 5.799912376742e-1 3.976735666839e-1 5.921826496666e-1 4.090052872998e-1 5.240312320398e-1 3.328406696365e-1 4.786712150590e-1 6.252890315061e-2 8.072399752479e-2 8.038964608422e-2 7.043451347102e-2 5.418603857572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020535382488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911753597203e-1 5.222003164606e-1 5.211570247522e-1 7.663001856150e-1 4.529303528137e-1 4.401684822025e-1 1.668528697675e-1 5.070765374304e-1 4.379287106446e-2 2.036084037923e-2 7.125784863989e-3 3.376517306226e-2 4.762958435582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985971311698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112975212993e-1 5.068229043121e-1 4.617288500929e-1 7.413988713477e-1 4.571817233214e-1 4.898358127028e-1 1.664540570919e-1 4.871338383896e-1 4.773838930023e-2 3.367837454787e-2 4.010660560249e-3 3.293333104680e-2 4.575697768507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008542778180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.622414939231e-1 6.029779154073e-1 3.814694497626e-1 5.608975979937e-1 3.955050873580e-1 5.389318080030e-1 3.241711233197e-1 5.137356156291e-1 5.719380972029e-2 7.461085913232e-2 7.495459848825e-2 7.182339430061e-2 5.003002514241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992703560536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033240101653e-1 5.183806818335e-1 4.484268441384e-1 7.171404046269e-1 4.631630381787e-1 5.158335501861e-1 1.798776300227e-1 4.784510826337e-1 5.000910226933e-2 3.175011499296e-2 8.682615873514e-3 3.126488616495e-2 4.639959945029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993531819973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010582799650e-1 5.066524280142e-1 4.442395318923e-1 7.561538188199e-1 4.499274227615e-1 5.069151855763e-1 1.795803806005e-1 4.858081845540e-1 4.901201096543e-2 3.450915574540e-2 3.354523519407e-3 3.174070435724e-2 4.458019320159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984995139355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670696854344e-1 5.236783688481e-1 4.304603318034e-1 7.447815792310e-1 4.409257525744e-1 5.189644198968e-1 1.825613189732e-1 5.105752979655e-1 4.771750346495e-2 3.493381352094e-2 2.029397827734e-3 3.466851122412e-2 4.662915859078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027069787008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791878067458e-1 5.200164383763e-1 4.571492416467e-1 7.497474915227e-1 4.532554822805e-1 5.148465910481e-1 1.922701624524e-1 4.909573917502e-1 5.146100048833e-2 3.089363696740e-2 9.000408369447e-3 3.134098944211e-2 4.694314591794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921138756907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.273666203904e-1 5.898511657166e-1 4.030873685390e-1 5.942035060799e-1 4.564341160102e-1 5.411711498757e-1 2.008254866661e-1 5.049704423606e-1 4.683482778574e-2 4.736727228582e-2 2.797312943133e-2 3.049185617921e-2 5.056181558683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017335408911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798999971346e-1 5.118924827673e-1 4.426005890046e-1 7.618651211585e-1 4.470480972801e-1 4.997925789648e-1 1.956567700103e-1 5.124320647605e-1 4.649498145913e-2 3.130059236535e-2 3.363438899962e-3 3.584147922446e-2 4.914721588167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996974863711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867239401597e-1 5.138561849574e-1 4.498600068701e-1 7.461301099336e-1 4.294202303264e-1 5.136751391361e-1 1.795862618822e-1 5.106958962392e-1 4.820293331971e-2 3.659808003056e-2 3.450023827367e-3 3.159421292072e-2 4.718184410771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007334315494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839156800421e-1 5.224351214511e-1 4.658287189805e-1 7.356314705232e-1 4.606642633949e-1 5.054607547599e-1 1.793828864187e-1 4.912062017111e-1 4.765675782158e-2 3.420171820747e-2 7.177206628308e-3 2.707123763801e-2 4.670229791721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010494215921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.691240228321e-1 5.977236580394e-1 3.606802241964e-1 5.722359540390e-1 3.749191562510e-1 5.318254677613e-1 3.134317406762e-1 5.786700934801e-1 5.664236236155e-2 5.852923583068e-2 7.167751725638e-2 7.336885564877e-2 5.166592754813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952546479884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978487766064e-1 5.887383307248e-1 3.806540511028e-1 6.037696866280e-1 3.907165624634e-1 5.101203605049e-1 2.608767001418e-1 5.606354455558e-1 5.333616762866e-2 5.184446820243e-2 4.994748323655e-2 5.424575072867e-2 4.981269635956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017118108844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839275155648e-1 5.157580397806e-1 4.617671788411e-1 7.690738274925e-1 4.607394846045e-1 5.061218156677e-1 1.758399561596e-1 4.805973240638e-1 4.944671505515e-2 3.518648890240e-2 4.880998762733e-3 2.874517580080e-2 4.503358814830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013176731220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016938650105e-1 5.127871292775e-1 5.188260408491e-1 7.598884461489e-1 4.682764901261e-1 4.289785497701e-1 1.652822566190e-1 5.011438739771e-1 4.270727931933e-2 2.232113398305e-2 5.786965205399e-3 3.633250992182e-2 4.915219101204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997870499949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721045053674e-1 5.212159898240e-1 4.364601177694e-1 7.491868061467e-1 4.490948397975e-1 5.122849335493e-1 1.841007309661e-1 5.037528720040e-1 4.794443072050e-2 3.493666128065e-2 2.847350154263e-3 3.510317584419e-2 4.883808652448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985959179008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740431130930e-1 5.212647265680e-1 4.339893528175e-1 7.315574054180e-1 4.355201305765e-1 5.111041454587e-1 1.921342745390e-1 5.187725366127e-1 4.614202672327e-2 3.335387942230e-2 3.819195874967e-3 3.570140899802e-2 4.855698290595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994697043173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634720103827e-1 5.240261243498e-1 4.396198278329e-1 7.455966311037e-1 4.322062006772e-1 5.160577912390e-1 1.925699988623e-1 5.180157820758e-1 4.777760605554e-2 3.147274095562e-2 2.896876914393e-3 3.356958922789e-2 4.741586349577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990640172139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866452531549e-1 5.145939301025e-1 4.431390206254e-1 7.528497939062e-1 4.446459570574e-1 5.047303300663e-1 1.762108239598e-1 5.039017397783e-1 4.713422526919e-2 3.352914841309e-2 2.500854131592e-3 3.361786601890e-2 4.714122965494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989451789527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807561526115e-1 5.172588828727e-1 4.386426136414e-1 7.373863582197e-1 4.419432206282e-1 5.121585189513e-1 1.897991178141e-1 5.055218371593e-1 4.840573441398e-2 3.403428512332e-2 4.612071937255e-3 3.289649674138e-2 4.603649941258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988243444075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.601185781577e-1 5.281192180525e-1 4.372719928699e-1 7.356583657718e-1 4.341065534687e-1 5.174547510914e-1 1.867143518123e-1 5.214868882524e-1 4.774614203791e-2 3.382125785295e-2 2.694341508516e-3 3.487527440545e-2 4.817572879320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989618475301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616830458463e-1 5.278483046990e-1 4.394716729395e-1 7.355020345287e-1 4.365549986924e-1 5.178331077083e-1 1.862595053412e-1 5.175718703318e-1 4.789087223597e-2 3.502090741997e-2 2.674023390225e-3 3.362992614258e-2 4.767820602459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999740007721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649647963038e-1 5.216759255871e-1 4.421732282412e-1 7.426710747508e-1 4.242893264820e-1 5.171958983792e-1 1.968720603590e-1 5.224092970484e-1 4.859044485357e-2 3.498025940447e-2 3.029043308059e-3 3.367934427232e-2 4.720930873072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989111560250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591561499338e-1 5.273015856287e-1 4.314529643138e-1 7.411080087413e-1 4.292534771439e-1 5.247607380693e-1 1.922472174639e-1 5.166881171288e-1 4.850600288888e-2 3.606918985528e-2 2.457283668937e-3 3.381024813515e-2 4.630057727793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004063090881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790406945942e-1 5.216227671750e-1 4.395947920856e-1 7.278732407475e-1 4.303885534477e-1 5.265008581945e-1 1.994014936174e-1 5.089232703235e-1 4.768843650001e-2 3.721851448036e-2 9.091372075985e-3 3.049099891473e-2 4.622809872486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916649928253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.396239222630e-1 6.242642109527e-1 3.723288979632e-1 5.331248648533e-1 3.768303337232e-1 5.536846493561e-1 2.913778534934e-1 5.639726604701e-1 5.280177234480e-2 5.644737549157e-2 5.015202817522e-2 5.365410264113e-2 4.838725652506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996410769945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830978878485e-1 5.221434986654e-1 4.252374458636e-1 7.352082337289e-1 4.317872939645e-1 5.268813428167e-1 1.860686170919e-1 5.096618467707e-1 4.762176393241e-2 4.177460675997e-2 7.370669139828e-3 3.218033948064e-2 4.737722388219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960093354951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.474457484464e-1 5.586015387654e-1 4.171182992189e-1 6.673225322980e-1 4.103413472158e-1 5.295772353681e-1 1.921397058986e-1 5.468616995622e-1 4.849336441181e-2 3.876802559951e-2 1.483529687868e-2 4.011296798331e-2 4.847559330443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923473173359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973268981986e-1 6.028987171656e-1 4.122741007405e-1 6.108959772219e-1 3.898602799267e-1 5.500676939604e-1 2.044829134163e-1 5.504877524233e-1 5.072296786462e-2 4.094777841408e-2 2.363264688996e-2 4.051724688760e-2 4.935820024994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973836428258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.492831051968e-1 5.535278055088e-1 4.265487714762e-1 6.852013607178e-1 4.310578692603e-1 5.311186832471e-1 1.994799762359e-1 5.131834382455e-1 4.776601783331e-2 4.165876462612e-2 1.497311216743e-2 3.241384646410e-2 4.762367727890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985779349958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657151106582e-1 5.245853251614e-1 4.327141969451e-1 7.448067028950e-1 4.378468583373e-1 5.166295010661e-1 1.873489673409e-1 5.140346126504e-1 4.766110666672e-2 3.157903349352e-2 2.827753997753e-3 3.229054958622e-2 4.773963115947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967829822906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824462569375e-1 5.255280324957e-1 4.369799310266e-1 6.934670009999e-1 4.222960546842e-1 5.172988839421e-1 1.901794428320e-1 5.259839540625e-1 4.767979362320e-2 3.478116694092e-2 7.433854639414e-3 3.603320017542e-2 4.772225054609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002250313407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820573982613e-1 5.197555884539e-1 4.487161269860e-1 7.504493943718e-1 4.372215751660e-1 5.028877202143e-1 1.835725190455e-1 5.097409732005e-1 4.720874774769e-2 3.011765825469e-2 6.872450476340e-3 3.612848713317e-2 4.752167409613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991009827547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778137582774e-1 5.207194414933e-1 4.457827004653e-1 7.399122234635e-1 4.404360637334e-1 5.052621173044e-1 1.841212749777e-1 5.123387114878e-1 4.658212663078e-2 3.268730715123e-2 3.530085783651e-3 3.413724225795e-2 4.768677452021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983524163504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850992630871e-1 5.160085921399e-1 4.459624532742e-1 7.506436016641e-1 4.394323565077e-1 5.025965720941e-1 1.754332243405e-1 5.082885829562e-1 4.709598791857e-2 3.155605797504e-2 3.101592176683e-3 3.128578264197e-2 4.702009672768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987516669479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718456415107e-1 5.227150446138e-1 4.485923123536e-1 7.538429209581e-1 4.491451517286e-1 5.060297110674e-1 1.789089105877e-1 4.958657814626e-1 4.787262689790e-2 3.203812011980e-2 3.171591585413e-3 3.185770235130e-2 4.563115424218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980385092759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775633614448e-1 5.211925245738e-1 4.394255332085e-1 7.136643201312e-1 4.283776534719e-1 5.155756527316e-1 1.989333252069e-1 5.178073509484e-1 4.756691263344e-2 3.403659946189e-2 6.011435323664e-3 3.382557836401e-2 4.640484525844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994399944601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794982898221e-1 5.198189885754e-1 4.333071533385e-1 7.360387109565e-1 4.273395359732e-1 5.123192368824e-1 1.923910863251e-1 5.243221236313e-1 4.747815667576e-2 3.249533704134e-2 6.586665104029e-3 3.533436132396e-2 4.747029895163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990295904508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925219808954e-1 5.177317908157e-1 4.254892006396e-1 7.389464477604e-1 4.413701257641e-1 5.234557126650e-1 1.808870395855e-1 5.008168419403e-1 4.762918800048e-2 3.717636979628e-2 7.559012545306e-3 3.001830693333e-2 4.669388716643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976373119451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849591045935e-1 5.230320768157e-1 4.345533305090e-1 7.069310614048e-1 4.352457525455e-1 5.215694410640e-1 1.825156429225e-1 5.160743637792e-1 4.833962380253e-2 3.437279182807e-2 6.325273208512e-3 3.538068200607e-2 4.707397497128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992422331379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744295348159e-1 5.234297882781e-1 4.369307617447e-1 7.294035595819e-1 4.243210743087e-1 5.172556151621e-1 1.933351338889e-1 5.236984771950e-1 4.795003668232e-2 3.109102859841e-2 5.622808518179e-3 3.666629127487e-2 4.828822132984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950955207067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.541180032123e-1 5.482441968073e-1 4.215887410969e-1 6.673695187425e-1 4.183263393632e-1 5.320031578280e-1 1.957931683409e-1 5.323732670230e-1 4.749175783154e-2 3.793955482111e-2 1.260108114727e-2 3.466194225068e-2 4.844447860176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000776483636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695347648555e-1 5.206581014750e-1 4.379578388012e-1 7.556750138062e-1 4.396783085036e-1 5.135210533432e-1 1.898696430981e-1 5.108118235363e-1 4.789366331695e-2 3.357873211805e-2 2.920628095996e-3 3.151713906076e-2 4.715977362532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947068147156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.564759183225e-1 5.498682982636e-1 4.203403716757e-1 6.690771462695e-1 4.161507537042e-1 5.260292680495e-1 1.944758141842e-1 5.338695209999e-1 4.762320903953e-2 3.579336684491e-2 1.322731250053e-2 3.617877482154e-2 4.795839248021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981653668407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611205168379e-1 5.441357655401e-1 4.427432218680e-1 7.102513634341e-1 4.213856910048e-1 5.084604950158e-1 1.889749095767e-1 5.262536165568e-1 4.757313833840e-2 3.244999351817e-2 1.270939500652e-2 3.780559552920e-2 4.778996618067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004524682879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806358734079e-1 5.195407655062e-1 4.325850567561e-1 7.380207127107e-1 4.340092451419e-1 5.081798491720e-1 1.997391389820e-1 5.212741006980e-1 4.709757113681e-2 3.247218264287e-2 9.005652254838e-3 3.404573584946e-2 4.791879862028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997571854521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656433287820e-1 5.234781665806e-1 4.390889250262e-1 7.417899362693e-1 4.268024589603e-1 5.187607864167e-1 1.925436681900e-1 5.224035841868e-1 4.836258505325e-2 3.567065185842e-2 2.954296029547e-3 3.234887143435e-2 4.772459573332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989606710149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.649122785929e-1 5.264942006264e-1 4.422797155759e-1 7.489089001823e-1 4.473317543239e-1 5.128970009465e-1 1.814724626159e-1 5.002024044595e-1 4.831258699739e-2 3.393156749441e-2 3.350945226593e-3 3.428367748071e-2 4.522921562674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974656685884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714061890061e-1 5.259068872632e-1 4.291033927453e-1 7.019252885995e-1 4.288876767999e-1 5.269509532049e-1 1.991695129279e-1 5.201043506455e-1 4.792319492742e-2 3.543001955596e-2 6.186752483640e-3 3.557200946621e-2 4.609045825876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997719080122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660447657225e-1 5.238771850477e-1 4.388380369065e-1 7.432831548689e-1 4.361924406663e-1 5.121387295386e-1 1.955505689638e-1 5.166446011276e-1 4.747632030510e-2 3.346228620719e-2 3.554490580499e-3 3.314394943229e-2 4.751255075510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972122609024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599509717233e-1 5.447958704195e-1 4.133574878627e-1 6.933866972426e-1 4.254616536894e-1 5.393179359063e-1 1.917513300243e-1 5.241114476204e-1 4.822022189774e-2 3.906948072590e-2 1.142745430614e-2 3.296866278495e-2 4.830339482117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949910777520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.456241146428e-1 5.561224075455e-1 4.178189649621e-1 6.694674469870e-1 4.025946177373e-1 5.319230580670e-1 1.990888557820e-1 5.438478244312e-1 4.801738508360e-2 3.456875685451e-2 1.463370780550e-2 3.776161561161e-2 4.844202200949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986486509609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726259671212e-1 5.327505491694e-1 4.294789029183e-1 7.077757388167e-1 4.166180439282e-1 5.219306284651e-1 1.915129684701e-1 5.362093135354e-1 4.801319013366e-2 3.351499238529e-2 1.028318950632e-2 3.734675339631e-2 4.842627176286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970803192280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818458069151e-1 5.288737341655e-1 4.366121869170e-1 7.038536276014e-1 4.399112787416e-1 5.141154810841e-1 1.825730096802e-1 5.106288831996e-1 4.736712355616e-2 3.635957059521e-2 9.627150079191e-3 3.162651184782e-2 4.740882789713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991423004881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607210735375e-1 5.265987290186e-1 4.295990616729e-1 7.385561333098e-1 4.330433118444e-1 5.206103310263e-1 1.957341108694e-1 5.225327113244e-1 4.724122498100e-2 3.226242813904e-2 2.971627005125e-3 3.341408335758e-2 4.813817879544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979451362204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723964105229e-1 5.286137731734e-1 4.334421019958e-1 7.063316268977e-1 4.122420141707e-1 5.178140608760e-1 1.979214035694e-1 5.363617249977e-1 4.744541011495e-2 3.177167672891e-2 9.137744197162e-3 3.746460137358e-2 4.850881358557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987578337590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922351555984e-1 5.190914495064e-1 4.456431917100e-1 7.301491570866e-1 4.286091333770e-1 5.073322715709e-1 1.787564778253e-1 5.166821915043e-1 4.796258527723e-2 3.139851770618e-2 6.607472893634e-3 3.563709804240e-2 4.747363549118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999114270965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720464597546e-1 5.201277902621e-1 4.422537844497e-1 7.568448763214e-1 4.526909182956e-1 5.002678964566e-1 1.855832519141e-1 5.052351324196e-1 4.549447632510e-2 3.113289726981e-2 3.651260565611e-3 3.497148839161e-2 4.881403853951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913744963930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.192592167880e-1 5.955808533702e-1 4.327642841216e-1 5.796337174978e-1 4.041842414163e-1 5.172398860917e-1 2.099775944751e-1 5.491444141083e-1 4.875141368545e-2 3.753114249011e-2 2.992818032404e-2 4.273889434764e-2 4.701112521382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006638797552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028414412174e-1 5.087489548015e-1 4.644460039372e-1 7.675480351660e-1 4.589873406019e-1 4.900093346448e-1 1.683212883062e-1 4.816998422779e-1 4.705607462159e-2 3.422493499270e-2 6.509542976886e-3 2.978667759608e-2 4.645932641217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993265579385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820282154584e-1 5.163059117036e-1 4.444201077585e-1 7.530215936241e-1 4.487333171721e-1 5.065556870800e-1 1.799357399960e-1 5.015353399834e-1 4.698412586802e-2 3.256185369962e-2 3.042609356318e-3 3.114193786922e-2 4.699913981599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987201539980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761879046487e-1 5.210609762244e-1 4.473600724897e-1 7.418424418121e-1 4.407127213935e-1 5.091488686940e-1 1.763396170630e-1 5.088694960079e-1 4.849963350502e-2 3.476226374190e-2 2.113572278858e-3 3.374157362608e-2 4.656239849440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000282225350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704039162393e-1 5.201349319397e-1 4.350626747692e-1 7.439019127398e-1 4.421372019793e-1 5.166953276790e-1 1.966168705878e-1 5.108842584647e-1 4.777366895784e-2 3.269358101249e-2 3.552350398634e-3 3.367714795686e-2 4.674838262494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007292422011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816198310639e-1 5.151002715236e-1 4.358686277670e-1 7.465517453506e-1 4.433568656774e-1 5.235439767999e-1 1.893859222335e-1 5.021225867877e-1 4.927139636431e-2 3.716729633783e-2 4.186599735525e-3 3.288876955389e-2 4.622853281577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991451299565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741180989085e-1 5.207354732534e-1 4.409289978633e-1 7.529181111859e-1 4.416143335574e-1 5.138337491098e-1 1.767965716930e-1 5.055839799197e-1 4.836364169640e-2 3.577257308267e-2 2.162622370474e-3 3.228121307807e-2 4.634193384647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992256349730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824785662553e-1 5.174693957500e-1 4.510572968856e-1 7.356499423355e-1 4.442757430104e-1 5.049335218932e-1 1.870919133221e-1 5.066098005216e-1 4.703350682327e-2 3.162590339342e-2 4.550524471747e-3 3.263245482628e-2 4.684778024104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988477550060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867613073689e-1 5.191220923083e-1 4.406286276791e-1 7.294811605182e-1 4.337745776970e-1 5.096862500419e-1 1.896064086791e-1 5.098373111465e-1 4.737456915048e-2 3.187162135196e-2 8.230264432677e-3 3.512010728120e-2 4.698325240435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983987427708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679161231909e-1 5.241334509976e-1 4.340772991730e-1 7.278939754506e-1 4.358609484826e-1 5.171250969853e-1 1.927580536291e-1 5.188222016572e-1 4.717812454548e-2 3.279705023116e-2 3.542400816759e-3 3.449194728224e-2 4.739075526653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985615378176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695588411198e-1 5.249908253803e-1 4.365287771141e-1 7.392786735008e-1 4.423953728642e-1 5.136603544891e-1 1.819952526777e-1 5.123925800308e-1 4.741277883234e-2 3.344817078014e-2 2.618989932906e-3 3.338493891991e-2 4.794982253358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984371920813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762551711441e-1 5.199557763875e-1 4.366561015371e-1 7.540522212652e-1 4.400453126508e-1 5.091155331067e-1 1.779412540004e-1 5.096945161000e-1 4.712338036334e-2 3.212518067390e-2 2.210934891227e-3 3.218118790601e-2 4.701535078646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934705982168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.361721554008e-1 5.704568888522e-1 4.280414345832e-1 6.473924002001e-1 4.057153957716e-1 5.284384816377e-1 1.973047478945e-1 5.348222112934e-1 4.822475104214e-2 3.500960243539e-2 1.724920864340e-2 3.844382225312e-2 4.743488216079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936956553353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.394975274349e-1 5.729454832593e-1 4.262980461397e-1 6.631460497129e-1 4.302441462890e-1 5.233256439234e-1 1.846972559489e-1 5.128584841601e-1 4.723558278326e-2 3.734696123086e-2 1.802906015284e-2 3.443826219884e-2 4.689405011928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001970259941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898492484191e-1 5.132351174647e-1 4.461022562282e-1 7.466548702526e-1 4.450683468598e-1 5.042588276357e-1 1.822483518414e-1 5.110901616119e-1 4.699446886932e-2 3.118880472380e-2 3.530104828498e-3 3.337878605450e-2 4.837091515181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983024643648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828628144123e-1 5.183602336048e-1 4.453635354629e-1 7.494068396197e-1 4.439883636406e-1 5.069793076576e-1 1.719891404011e-1 5.028052738792e-1 4.769191176517e-2 3.311973712604e-2 2.372811854291e-3 3.196851541919e-2 4.611615880500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989571444242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606143382613e-1 5.265484373567e-1 4.273950526554e-1 7.377547151353e-1 4.339985913618e-1 5.270898934455e-1 1.960552922642e-1 5.161499273131e-1 4.880816972595e-2 3.155049132809e-2 3.472133499598e-3 3.381321670147e-2 4.632118519336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999162325242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731010334902e-1 5.208110370515e-1 4.332708540127e-1 7.392680614680e-1 4.439355443784e-1 5.218369872981e-1 1.930060123931e-1 5.088669380772e-1 4.815639181081e-2 3.274995741290e-2 3.742528714776e-3 3.327458013228e-2 4.714239900248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984594299748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738208150701e-1 5.239481495206e-1 4.402560042964e-1 7.362880294600e-1 4.418240983042e-1 5.161825300271e-1 1.786990415226e-1 5.087285430274e-1 4.813274401207e-2 3.460436535036e-2 2.499887750708e-3 3.296794323404e-2 4.664214817294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991761106529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746275865683e-1 5.206777906323e-1 4.488741774825e-1 7.226096022060e-1 4.392987261161e-1 5.089075960258e-1 1.975220173048e-1 5.151336791025e-1 4.701246138201e-2 3.205011896274e-2 4.560653594610e-3 3.259669619801e-2 4.789000095287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.915368104201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.177942856899e-1 5.857853823215e-1 4.207905667309e-1 6.246303449350e-1 4.003995615025e-1 5.344444457910e-1 2.022802583587e-1 5.375959861448e-1 4.848116621830e-2 3.623905789785e-2 2.116272647650e-2 3.854311773428e-2 4.722120440017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992631954051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801767717853e-1 5.192428664780e-1 4.372720817590e-1 7.298250874790e-1 4.346685951093e-1 5.193553093608e-1 1.875167606463e-1 5.165653367717e-1 4.837174037897e-2 3.395418984042e-2 4.376507721549e-3 3.392880011639e-2 4.737790660462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984925324887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753118093648e-1 5.220315379644e-1 4.376344008245e-1 7.430972718023e-1 4.426378339625e-1 5.141716917107e-1 1.793859352303e-1 5.076394669617e-1 4.770707521550e-2 3.230247921046e-2 2.662196855424e-3 3.321543759928e-2 4.712818818475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983581684952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839063907833e-1 5.181812314430e-1 4.471328664804e-1 7.508964226088e-1 4.453729321371e-1 5.023887614443e-1 1.736301613287e-1 5.022374683815e-1 4.724852088864e-2 3.217687021981e-2 2.484591715074e-3 3.151770831318e-2 4.640775920787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993305245603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839245418152e-1 5.177923331260e-1 4.436674744344e-1 7.313087296439e-1 4.290655015647e-1 5.102885171178e-1 1.934044765228e-1 5.144195750745e-1 4.752862501154e-2 3.390140589888e-2 6.625468850973e-3 3.439216029556e-2 4.698643624653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949910490551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.484677650717e-1 5.635022696903e-1 4.287869594954e-1 6.717747947214e-1 4.329468552692e-1 5.215151155058e-1 1.838856915540e-1 5.172833799768e-1 4.677916519912e-2 3.635782520784e-2 1.569728366540e-2 3.489304159122e-2 4.802034360253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999176324321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873302001904e-1 5.149297269344e-1 4.440392661691e-1 7.452982277568e-1 4.480835334442e-1 5.050084359098e-1 1.816818309221e-1 5.101325810278e-1 4.676248609472e-2 3.093063986370e-2 3.275350513647e-3 3.345032286024e-2 4.825372263449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988525796485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801475245874e-1 5.185798644358e-1 4.497695034174e-1 7.571009448071e-1 4.491076425572e-1 4.978695170608e-1 1.735573636081e-1 5.000384183424e-1 4.678047830672e-2 3.289386245252e-2 2.679678097506e-3 3.312661042555e-2 4.687438838627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992229864223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748788085019e-1 5.195766090651e-1 4.390344606495e-1 7.486577304868e-1 4.443062196309e-1 5.131272355072e-1 1.864154124764e-1 5.055381079881e-1 4.776690090667e-2 3.013667813946e-2 3.167044089939e-3 3.265842282167e-2 4.696623395968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987000515213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769826783453e-1 5.200620006404e-1 4.386894323645e-1 7.425464557447e-1 4.470706501613e-1 5.065969093158e-1 1.827897374363e-1 5.099542545280e-1 4.623350434165e-2 3.171315347226e-2 3.222565932971e-3 3.370200457144e-2 4.743716835841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993569106180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814890097208e-1 5.172878904717e-1 4.551051536948e-1 7.598215725826e-1 4.457351915456e-1 4.948739743045e-1 1.755929872700e-1 5.007447664129e-1 4.729709358195e-2 3.317821680859e-2 2.687238195593e-3 3.343541301277e-2 4.632059857842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009113490344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871875748335e-1 5.148377857185e-1 4.553795309145e-1 7.449668918510e-1 4.537566224571e-1 4.974449269033e-1 1.760254959985e-1 5.161050829299e-1 4.647741858392e-2 2.800272945616e-2 3.390281147719e-3 3.610388842841e-2 4.943526112154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983920126607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978680145901e-1 5.132723866291e-1 4.509261497268e-1 7.341027814706e-1 4.596196309554e-1 4.977904818652e-1 1.753296591474e-1 4.922211680028e-1 4.637333716722e-2 3.348216371253e-2 4.154805004636e-3 3.216851418789e-2 4.661103414770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985884447323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860479236148e-1 5.170477280985e-1 4.454058380398e-1 7.495286832735e-1 4.549839241852e-1 5.027284337677e-1 1.720748942381e-1 4.972994386574e-1 4.740753339703e-2 3.178635591186e-2 3.250890554428e-3 3.208754460028e-2 4.623525898407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995588132858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825008001093e-1 5.160672638738e-1 4.483679768371e-1 7.599808697314e-1 4.429280059853e-1 5.006696361467e-1 1.730042591883e-1 5.086769012750e-1 4.714270914273e-2 3.205779475333e-2 1.781375419376e-3 3.413239625485e-2 4.827814414084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990495298291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873490010830e-1 5.156230019370e-1 4.396018924045e-1 7.590932285454e-1 4.501540077814e-1 5.063261834416e-1 1.687831622563e-1 5.017139511563e-1 4.718966976019e-2 3.284837055753e-2 2.053065700765e-3 3.292687144025e-2 4.683289222661e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.192505684460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.676102068457e0 1.506518666133e-1 1.522072913712e0 1.070773704666e0 1.928378371310e0 -4.539610495226e-2 -9.912385435351e-3 -1.275002521590e-1 2.489103688156e-3 9.586676380497e-3 8.501186358172e-3 5.398540129997e-3 1.359995690894e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.245602199051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.995816093329e0 -3.787266889317e-2 1.760521444160e0 1.209237975879e0 1.673022813712e0 -1.544023961117e-1 -6.802228539661e-2 -1.407302246953e-1 4.041718280314e-4 2.061498832756e-3 2.498895859604e-3 2.419214792227e-3 6.476657559393e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.280419692283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.989259026183e0 -3.291824769324e-2 1.758418153408e0 1.219211978713e0 1.695299880710e0 -1.509600658655e-1 -6.677183837280e-2 -1.394066866265e-1 4.841432590062e-4 2.152163657134e-3 2.701935553623e-3 2.363575394016e-3 5.856739634435e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.216083716495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.884370909912e0 3.793326149916e-2 1.641220228220e0 1.305588070750e0 1.628370742200e0 -1.097437168215e-1 -7.485980520829e-2 -1.123709479638e-1 1.414932969643e-3 4.938152363051e-3 3.487176147989e-3 4.665148421152e-3 1.069564006373e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.225253976257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">2.002117095000e0 -3.924711384946e-2 1.562041877805e0 1.408610867926e0 1.632046461816e0 -1.257852621734e-1 -8.505171507559e-2 -1.354181771712e-1 4.698681040878e-4 2.270325582579e-3 7.914995896808e-4 1.952153582501e-3 4.560951203184e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.238665463444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.981248260803e0 -2.624692028143e-2 1.565187904422e0 1.448565014912e0 1.619659295574e0 -1.290614879223e-1 -9.420070830146e-2 -1.335886444245e-1 5.241811981092e-4 2.732029910670e-3 7.894996085735e-4 2.501499800419e-3 5.555381461601e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956940947251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191617209522e0 4.138221380651e-1 1.154604406497e0 1.151732297250e0 1.787174293435e0 1.511963779017e-1 8.598218000899e-2 -2.889201169565e-2 5.997638650574e-3 1.700265612850e-2 1.245483880239e-2 9.931587848180e-3 4.317334836864e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.032096614071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.285385877750e0 3.533819522716e-1 1.682022489615e0 1.204235888725e0 1.390689177423e0 -4.501638632038e-2 5.770106992825e-2 5.991742408300e-2 3.855459115224e-3 1.114379000468e-2 1.084687427794e-2 1.302308032086e-2 4.909916875347e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978792938167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216812883158e0 4.013976558344e-1 1.191982725043e0 1.132758191742e0 1.817499159712e0 1.402981889026e-1 7.935910998654e-2 -4.993289299852e-2 5.676197462326e-3 1.682300804117e-2 1.251198551837e-2 9.763447408139e-3 3.843278356697e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.178606524436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.694691464410e0 1.487985352346e-1 1.795804045000e0 1.349323275206e0 1.344163774613e0 -9.261097062166e-2 -7.051593510388e-2 -2.279768990699e-2 3.111447850805e-3 7.373811369115e-3 5.654714768306e-3 1.269936055064e-2 2.910691066698e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.083896981352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.386743775722e0 3.022067647449e-1 1.705817746285e0 1.190573134519e0 1.481413992924e0 -6.791571156261e-2 3.272923868733e-2 1.362938489104e-2 3.133593252072e-3 1.035666976762e-2 9.478605424229e-3 1.176068116324e-2 3.969105535731e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.865804456079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.032378327091e0 4.977059110614e-1 1.540389069362e0 1.146697006266e0 1.204924632579e0 7.164699090393e-2 1.196321967696e-1 1.915284776946e-1 6.551175192333e-3 1.342056852917e-2 1.703725164484e-2 1.646901309939e-2 7.423835885119e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009889627568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.268499366996e0 3.717983956056e-1 1.709515175912e0 1.114987122455e0 1.371950441410e0 -2.202952854459e-2 6.998232449379e-2 7.949598579890e-2 4.170105157632e-3 1.072692700322e-2 1.156478221208e-2 1.436647994878e-2 4.862049119311e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.019473007724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.290919037927e0 3.614131630131e-1 1.730090443651e0 1.122685374300e0 1.361983555430e0 -2.823767712311e-2 6.396128500290e-2 7.163962094292e-2 3.873480997088e-3 1.027040120293e-2 1.195243958386e-2 1.441665254260e-2 4.505230253385e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.212582575898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.656344026815e0 1.564583819050e-1 1.680028497173e0 1.276136417574e0 1.634303392509e0 -8.479432133050e-2 -3.956208439118e-2 -9.462928735141e-2 2.286267539090e-3 7.068603975662e-3 7.262438524192e-3 9.048164961297e-3 2.632077994306e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.237013417990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.685482718567e0 1.382772496804e-1 1.592054811612e0 1.184528852984e0 1.848009363422e0 -7.512537466329e-2 -3.622968703110e-2 -1.281470611295e-1 2.962056496243e-3 9.723070556130e-3 7.578304424959e-3 6.005533537224e-3 1.893579533858e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.236595338870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.762437646345e0 9.665920971343e-2 1.649761372528e0 1.317482675206e0 1.668800557225e0 -1.084878239541e-1 -5.932349768794e-2 -1.131355327073e-1 2.100991639509e-3 7.207533442376e-3 5.795238862294e-3 5.718357464558e-3 1.578610793342e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.922241507842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.120790676920e0 4.508999737035e-1 1.616868743569e0 1.146119740903e0 1.240406967009e0 3.468671326201e-2 9.609081027862e-2 1.590918284880e-1 5.856573727312e-3 1.196122180314e-2 1.694053157796e-2 1.584857647567e-2 6.679150125339e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="4.464510338727e-2" y3="-2.071780150169e-2" z3="8.290392648900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.172772984090e0" y3="6.249350768732e-1" z3="8.462627706006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211543902547e0" y3="2.134329073449e0" z3="-4.580720438601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903405397001e-2" y3="2.836486883079e0" z3="2.583343627544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.581422981444e0" y3="-5.345550929057e-2" z3="2.549236226796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.405916747628e0" y3="7.021416294008e-1" z3="-3.820156145109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255321961475e0" y3="2.164979395520e0" z3="2.355366351119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534184276292e0" y3="2.820544338903e0" z3="2.588325610082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.981845823985e0" y3="-2.126621525011e-2" z3="3.034747963371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.766310505039e0" y3="6.628133456127e-1" z3="2.210326110075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698843238434e0" y3="2.112287505360e0" z3="3.262231783914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896593524645e0" y3="2.791083766276e0" z3="1.356137079510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384274790874e0" y3="-1.733903931381e-2" z3="3.617296851141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212305417795e0" y3="6.582539962090e-1" z3="9.198860005683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215709610992e0" y3="2.091806999248e0" z3="-8.939799098969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.443760697798e0" y3="2.832777039729e0" z3="3.340692398518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879256750623e0" y3="-8.775443449021e-2" z3="2.531946252937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.711804827061e0" y3="7.168690909669e-1" z3="-8.993743608634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565180269664e0" y3="2.155985893992e0" z3="3.481969981140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844120793672e0" y3="2.810050079891e0" z3="1.994181428510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230891578434e1" y3="-2.234960642334e-2" z3="6.395357375156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108580256088e1" y3="6.462452151692e-1" z3="2.332361930189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107695089779e1" y3="2.106191895664e0" z3="3.675304502839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223193116914e1" y3="2.811708508035e0" z3="3.494154217978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467715840587e1" y3="1.035554263020e-2" z3="6.437034910618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352583627772e1" y3="6.984280893157e-1" z3="1.004526675014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351582183542e1" y3="2.211785771116e0" z3="-9.002236042115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483817099591e1" y3="2.864689796075e0" z3="2.558092029425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729707642261e1" y3="-2.863706441887e-2" z3="-1.168316155990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590865556371e1" y3="7.892682379430e-1" z3="-1.131740217924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596714367260e1" y3="2.186590664325e0" z3="3.509210135917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721393331669e1" y3="2.896356252212e0" z3="2.448814941057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972649089009e1" y3="5.412537368621e-2" z3="5.011920507015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847409710059e1" y3="7.824877710525e-1" z3="1.810296123988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836747177138e1" y3="2.148458093268e0" z3="3.097463345108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968517835122e1" y3="2.782574531224e0" z3="3.482752198771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.563592769636e-2" y3="4.228529133665e0" z3="1.109047313688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209590737651e0" y3="4.966373058794e0" z3="1.124985611454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218115843367e0" y3="6.431294066517e0" z3="1.440683749677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.365613137577e-2" y3="7.126585273297e0" z3="1.445403993216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501022088948e0" y3="4.237446680386e0" z3="9.880031214182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275171509768e0" y3="4.961862488307e0" z3="4.347734867718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233759295491e0" y3="6.405020197125e0" z3="7.917256209115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461442099141e0" y3="7.096116449387e0" z3="2.272945264948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.977355450756e0" y3="4.276719462449e0" z3="1.664024033170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731536513063e0" y3="4.957218457358e0" z3="2.299917000315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708144749435e0" y3="6.395373672823e0" z3="3.157283291027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918382452214e0" y3="7.130021628424e0" z3="2.536416775603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408295654224e0" y3="4.259884805759e0" z3="1.425711821897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179497258357e0" y3="4.963374587799e0" z3="1.593407937535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149957448673e0" y3="6.411908366120e0" z3="1.724315376210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397530091527e0" y3="7.088532905974e0" z3="1.532045573586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837075411007e0" y3="4.191818698695e0" z3="6.154038392039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623256724838e0" y3="4.957333717544e0" z3="7.341537673335e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609313246742e0" y3="6.363275820240e0" z3="1.202478962481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863958752700e0" y3="7.031992063751e0" z3="2.416161744384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227500217586e1" y3="4.249302104696e0" z3="2.093510211977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106037100870e1" y3="4.956459451237e0" z3="1.711866523415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103560406136e1" y3="6.381970192615e0" z3="2.693667948588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229875520870e1" y3="7.147847731191e0" z3="2.192419443947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473044786239e1" y3="4.305471478484e0" z3="1.621600716894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352999976512e1" y3="5.001116535348e0" z3="2.159881919173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354214214794e1" y3="6.419823545351e0" z3="1.586029002151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474564936529e1" y3="7.173725178869e0" z3="1.378466547119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719155069078e1" y3="4.322042310226e0" z3="4.042953680076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593435091221e1" y3="5.004222799532e0" z3="3.334100895949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588650577336e1" y3="6.437188235896e0" z3="7.943381437851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713799009038e1" y3="7.166885558310e0" z3="-1.238281501030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969412708016e1" y3="4.269494111610e0" z3="1.824335958567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842951836846e1" y3="4.920217074800e0" z3="1.805931994374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847531017787e1" y3="6.393763553088e0" z3="-1.817021854917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966031959988e1" y3="7.147183294842e0" z3="2.166849069471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.316159577471e-2" y3="8.521030832817e0" z3="2.635636572735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197097235420e0" y3="9.275259560478e0" z3="3.227258549781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.250596314887e0" y3="1.069444508330e1" z3="1.838239389447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.688101324236e-2" y3="1.140991901374e1" z3="2.563552182929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522590380049e0" y3="8.501400925857e0" z3="1.809513222276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213256950894e0" y3="9.181581236722e0" z3="-1.606466699545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201622720314e0" y3="1.067986908742e1" z3="-3.985773843854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472328103518e0" y3="1.139949228347e1" z3="1.667255828989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.853488834627e0" y3="8.543640750802e0" z3="-5.399344674483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683833532599e0" y3="9.293460376703e0" z3="1.983481367184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681240331272e0" y3="1.069123061078e1" z3="1.553859113406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897198863599e0" y3="1.137580410694e1" z3="1.308633956088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430507883544e0" y3="8.549392567749e0" z3="1.501509854647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189311358672e0" y3="9.309849397460e0" z3="-2.447558116917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135671651179e0" y3="1.070748925287e1" z3="2.139186382545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.346871129389e0" y3="1.135933262160e1" z3="2.501657387495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.918398901466e0" y3="8.459682936213e0" z3="-1.624490103448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.668852563418e0" y3="9.242518224370e0" z3="1.671700498820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646102396926e0" y3="1.064271979147e1" z3="1.792657237492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870982484696e0" y3="1.137370140638e1" z3="1.654665755250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235153325774e1" y3="8.504396328964e0" z3="2.712153533031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111079698564e1" y3="9.249382571482e0" z3="8.339558705718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108309709404e1" y3="1.066219535822e1" z3="1.420090018665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229703180327e1" y3="1.139860994802e1" z3="7.921371261902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481653955619e1" y3="8.526673695657e0" z3="2.444410254447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353142951884e1" y3="9.200661778187e0" z3="-4.018699277993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354852972881e1" y3="1.070076824611e1" z3="-9.945693069862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478281965151e1" y3="1.142039572342e1" z3="2.160889364959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722049948805e1" y3="8.583358413879e0" z3="3.267041039567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596579701008e1" y3="9.304694580641e0" z3="3.697712889235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598339990792e1" y3="1.071095683910e1" z3="2.210830639697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720184454530e1" y3="1.138879628699e1" z3="1.114239770175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968188183866e1" y3="8.563597556640e0" z3="2.929028334296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842044945503e1" y3="9.307199755600e0" z3="1.839719792338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844829775812e1" y3="1.069958831000e1" z3="3.673139118460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963907240757e1" y3="1.139270452873e1" z3="2.488100303452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.433063214455e-2" y3="1.279167044687e1" z3="1.769689216793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247559096224e0" y3="1.348177927686e1" z3="7.808341875870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251347018065e0" y3="1.488449716497e1" z3="9.206226058408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.130148881537e-2" y3="1.559771769384e1" z3="-1.567646213264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454721565409e0" y3="1.277591066738e1" z3="1.641747421548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212843202312e0" y3="1.343910200040e1" z3="8.226979434914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214222123272e0" y3="1.487641115762e1" z3="3.900921986750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471276268622e0" y3="1.559494827934e1" z3="1.959601544038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.889559290404e0" y3="1.278617228955e1" z3="5.935859661459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686112595123e0" y3="1.346026689280e1" z3="1.601316276952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.671498309897e0" y3="1.485805972862e1" z3="3.332016851607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.884051754620e0" y3="1.558702565347e1" z3="3.474706885692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373681448181e0" y3="1.277863443343e1" z3="1.533605539493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123316305579e0" y3="1.349559459880e1" z3="4.053835916596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136900920067e0" y3="1.490663765327e1" z3="2.164821564424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365308972123e0" y3="1.561231182342e1" z3="2.790108783114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834108831513e0" y3="1.277415190246e1" z3="1.631454609820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609210993698e0" y3="1.348129222587e1" z3="2.200633680750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590528158641e0" y3="1.488813683930e1" z3="2.989809642531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840527804874e0" y3="1.558312274754e1" z3="2.192541559437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228631974923e1" y3="1.277681828115e1" z3="5.905544545660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110166527642e1" y3="1.346614901973e1" z3="1.420214531627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108414231158e1" y3="1.487328117684e1" z3="3.062412378275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228805310865e1" y3="1.560272852202e1" z3="2.861670027731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474823640285e1" y3="1.279267488795e1" z3="1.635809851045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351607694468e1" y3="1.350934653517e1" z3="3.656031664638e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352471625492e1" y3="1.490463182557e1" z3="1.952457610859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474719443547e1" y3="1.562007237922e1" z3="3.261559014952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720534194639e1" y3="1.280632797989e1" z3="1.364356992730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597196382957e1" y3="1.348179502483e1" z3="1.318873589718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593677795008e1" y3="1.490572124068e1" z3="2.591062486878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719394421917e1" y3="1.560997619964e1" z3="2.502547337706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965147267021e1" y3="1.280868567296e1" z3="8.635420475593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845132639945e1" y3="1.345803603205e1" z3="1.842855703005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844252152443e1" y3="1.485954579745e1" z3="3.077566477695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966049927346e1" y3="1.557183146394e1" z3="3.176172653576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.379124820962e-3" y3="1.703818316234e1" z3="2.445513171445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241088937228e0" y3="1.775956061420e1" z3="1.877708005601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226394170937e0" y3="1.914996193124e1" z3="8.451773829036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.293510726028e-2" y3="1.984027515423e1" z3="3.403764348177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468848685567e0" y3="1.698259143602e1" z3="1.152019867507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258924708975e0" y3="1.774258860883e1" z3="2.673985574074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260239599217e0" y3="1.911372268543e1" z3="-1.683701987958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504718604425e0" y3="1.983921386579e1" z3="8.131547271843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900534891308e0" y3="1.701494186811e1" z3="2.181413059073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701716706954e0" y3="1.770581479339e1" z3="8.795758989551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711057613842e0" y3="1.912072368157e1" z3="-3.856061824220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942077750386e0" y3="1.985534786830e1" z3="-3.721824658182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389652329845e0" y3="1.701423853898e1" z3="1.404155732566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136034556363e0" y3="1.774830370620e1" z3="1.161510405056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146409317929e0" y3="1.915529523182e1" z3="4.442349966187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403237579583e0" y3="1.984828546355e1" z3="-2.596397808883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829877262427e0" y3="1.696119338773e1" z3="8.666419393677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612628513507e0" y3="1.771810852722e1" z3="2.752680281022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619430621930e0" y3="1.911084545792e1" z3="-3.924620631824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857281979156e0" y3="1.980162597602e1" z3="8.192512596018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227681433748e1" y3="1.700906741410e1" z3="1.103582599591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104292166405e1" y3="1.771337546502e1" z3="1.060389854074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106949903754e1" y3="1.911040764373e1" z3="-4.638029270378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230452539307e1" y3="1.984923432038e1" z3="-3.761925212695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474140396772e1" y3="1.702102178129e1" z3="2.227651037091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352036675898e1" y3="1.773712515436e1" z3="1.239599832487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352924840149e1" y3="1.916130058212e1" z3="3.643448671633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475191672312e1" y3="1.987593877564e1" z3="-3.366388681341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720669022823e1" y3="1.701665640564e1" z3="1.043329204946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595184254992e1" y3="1.773767607240e1" z3="7.674979636601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599935418484e1" y3="1.917783902228e1" z3="-3.376009313314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722780898781e1" y3="1.984940631954e1" z3="4.360758128486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964367010683e1" y3="1.703268565947e1" z3="2.290022220117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842908927529e1" y3="1.777418153354e1" z3="3.087746122209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844475680365e1" y3="1.918565499760e1" z3="-1.739262661347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969691336279e1" y3="1.989879966278e1" z3="7.029108845796e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.353610940766e-1" y3="1.621249905789e1" z3="-1.489060067057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.441553035556e0" y3="1.694068360846e1" z3="-1.867556579819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303425082120e1" y3="1.686458606204e1" z3="-1.868984940592e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.043544717036e0" y3="1.440032014722e1" z3="-1.651121161822e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015684277635e1" y3="1.433219005201e1" z3="-1.855539456382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.701820648647e1" y3="1.411364103845e1" z3="-1.809641696079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.038584345928e0" y3="9.909463678437e0" z3="-1.330765127174e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.768806457283e0" y3="9.235349176215e0" z3="-1.349652287712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364595894937e1" y3="9.876828051295e0" z3="-1.298066003469e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.693211661353e0" y3="8.402282145491e0" z3="-1.413105376071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045277707219e1" y3="8.523689308939e0" z3="-1.362977052020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785197659194e1" y3="6.941788305787e0" z3="-1.218564805042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.790275465070e0" y3="2.588810637617e0" z3="-1.364391800478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.642317682275e0" y3="2.516343089726e0" z3="-1.347949583594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.379309331518e1" y3="2.790846269770e0" z3="-1.407815153408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.698596587120e0" y3="1.294408412894e0" z3="-1.387385679262e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.203782243413e0" y3="1.171033420680e0" z3="-1.529980401244e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664513708062e1" y3="4.612463654020e-1" z3="-1.257467559015e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0446,-.0207,.0829;-1.1728,.6249,.0846;-1.2115,2.1343,-.0458;.049,2.8365,.2583;2.5814,-.0535,.2549;1.4059,.7021,-.0382;1.2553,2.165,.2355;2.5342,2.8205,.2588;4.9818,-.0213,.0303;3.7663,.6628,.221;3.6988,2.1123,.3262;4.8966,2.7911,.0136;7.3843,-.0173,.0362;6.2123,.6583,.092;6.2157,2.0918,-.0894;7.4438,2.8328,.3341;9.8793,-.0878,.2532;8.7118,.7169,-.0899;8.5652,2.156,.3482;9.8441,2.8101,.1994;12.3089,-.0223,.064;11.0858,.6462,.2332;11.077,2.1062,.3675;12.2319,2.8117,.3494;14.6772,.0104,.0644;13.5258,.6984,.1005;13.5158,2.2118,-.09;14.8382,2.8647,.2558;17.2971,-.0286,-.1168;15.9087,.7893,-.1132;15.9671,2.1866,.3509;17.2139,2.8964,.2449;19.7265,.0541,.0501;18.4741,.7825,.181;18.3675,2.1485,.3097;19.6852,2.7826,.0348;.0456,4.2285,.1109;-1.2096,4.9664,.1125;-1.2181,6.4313,.1441;-.0137,7.1266,.1445;2.501,4.2374,.0988;1.2752,4.9619,.0043;1.2338,6.405,.0792;2.4614,7.0961,.2273;4.9774,4.2767,.1664;3.7315,4.9572,.23;3.7081,6.3954,.3157;4.9184,7.13,.2536;7.4083,4.2599,.1426;6.1795,4.9634,.1593;6.15,6.4119,.1724;7.3975,7.0885,.1532;9.8371,4.1918,.0615;8.6233,4.9573,.0073;8.6093,6.3633,.1202;9.864,7.032,.2416;12.275,4.2493,.2094;11.0604,4.9565,.1712;11.0356,6.382,.2694;12.2988,7.1478,.2192;14.7304,4.3055,.1622;13.53,5.0011,.216;13.5421,6.4198,.1586;14.7456,7.1737,.1378;17.1916,4.322,.0404;15.9344,5.0042,.0333;15.8865,6.4372,.0794;17.138,7.1669,-.1238;19.6941,4.2695,.1824;18.4295,4.9202,.1806;18.4753,6.3938,-.1817;19.6603,7.1472,.2167;-.0132,8.521,.2636;-1.1971,9.2753,.3227;-1.2506,10.6944,.1838;-.0469,11.4099,.2564;2.5226,8.5014,.0181;1.2133,9.1816,-.1606;1.2016,10.6799,-.0399;2.4723,11.3995,.1667;4.8535,8.5436,-.054;3.6838,9.2935,.1983;3.6812,10.6912,.1554;4.8972,11.3758,.1309;7.4305,8.5494,.1502;6.1893,9.3098,-.2448;6.1357,10.7075,.2139;7.3469,11.3593,.2502;9.9184,8.4597,-.1624;8.6689,9.2425,.1672;8.6461,10.6427,.1793;9.871,11.3737,.1655;12.3515,8.5044,.2712;11.1108,9.2494,.0834;11.0831,10.6622,.142;12.297,11.3986,.0792;14.8165,8.5267,.2444;13.5314,9.2007,-.0402;13.5485,10.7008,-.0995;14.7828,11.4204,.2161;17.2205,8.5834,.3267;15.9658,9.3047,.3698;15.9834,10.711,.2211;17.2018,11.3888,.1114;19.6819,8.5636,.2929;18.4204,9.3072,.184;18.4483,10.6996,.0367;19.6391,11.3927,.0249;-.0243,12.7917,.177;-1.2476,13.4818,.0781;-1.2513,14.8845,.0921;-.0113,15.5977,-.1568;2.4547,12.7759,.1642;1.2128,13.4391,.0823;1.2142,14.8764,.039;2.4713,15.5949,.196;4.8896,12.7862,.0594;3.6861,13.4603,.1601;3.6715,14.8581,.3332;4.8841,15.587,.3475;7.3737,12.7786,.1534;6.1233,13.4956,.0405;6.1369,14.9066,.2165;7.3653,15.6123,.279;9.8341,12.7742,.1631;8.6092,13.4813,.2201;8.5905,14.8881,.299;9.8405,15.5831,.2193;12.2863,12.7768,.0591;11.1017,13.4661,.142;11.0841,14.8733,.3062;12.2881,15.6027,.2862;14.7482,12.7927,.1636;13.5161,13.5093,.0366;13.5247,14.9046,.1952;14.7472,15.6201,.3262;17.2053,12.8063,.1364;15.972,13.4818,.1319;15.9368,14.9057,.2591;17.1939,15.61,.2503;19.6515,12.8087,.0864;18.4513,13.458,.1843;18.4425,14.8595,.3078;19.6605,15.5718,.3176;.0044,17.0382,.0245;-1.2411,17.7596,.1878;-1.2264,19.15,.0845;.0429,19.8403,.0034;2.4688,16.9826,.1152;1.2589,17.7426,.0267;1.2602,19.1137,-.0168;2.5047,19.8392,.0813;4.9005,17.0149,.2181;3.7017,17.7058,.088;3.7111,19.1207,-.0386;4.9421,19.8553,-.0372;7.3897,17.0142,.1404;6.136,17.7483,.1162;6.1464,19.1553,.0444;7.4032,19.8483,-.026;9.8299,16.9612,.0867;8.6126,17.7181,.0275;8.6194,19.1108,-.0392;9.8573,19.8016,.0819;12.2768,17.0091,.1104;11.0429,17.7134,.0106;11.0695,19.1104,-.0464;12.3045,19.8492,-.0376;14.7414,17.021,.2228;13.5204,17.7371,.124;13.5292,19.1613,.0364;14.7519,19.8759,-.0337;17.2067,17.0167,.1043;15.9518,17.7377,.0767;15.9994,19.1778,-.0338;17.2278,19.8494,.0436;19.6437,17.0327,.229;18.4291,17.7742,.0309;18.4448,19.1857,-.0174;19.6969,19.8988,.007;-.2354,16.2125,-1.4891;6.4416,16.9407,-1.8676;13.0343,16.8646,-1.869;2.0435,14.4003,-1.6511;10.1568,14.3322,-1.8555;17.0182,14.1136,-1.8096;1.0386,9.9095,-1.3308;6.7688,9.2353,-1.3497;13.646,9.8768,-1.2981;3.6932,8.4023,-1.4131;10.4528,8.5237,-1.363;17.852,6.9418,-1.2186;-1.7903,2.5888,-1.3644;5.6423,2.5163,-1.3479;13.7931,2.7908,-1.4078;1.6986,1.2944,-1.3874;9.2038,1.171,-1.53;16.6451,.4612,-1.2575;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="34">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="4.464510338727e-2" y3="-2.071780150169e-2" z3="8.290392648900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.172772984090e0" y3="6.249350768732e-1" z3="8.462627706006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211543902547e0" y3="2.134329073449e0" z3="-4.580720438601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903405397001e-2" y3="2.836486883079e0" z3="2.583343627544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.581422981444e0" y3="-5.345550929057e-2" z3="2.549236226796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.405916747628e0" y3="7.021416294008e-1" z3="-3.820156145109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255321961475e0" y3="2.164979395520e0" z3="2.355366351119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534184276292e0" y3="2.820544338903e0" z3="2.588325610082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.981845823985e0" y3="-2.126621525011e-2" z3="3.034747963371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.766310505039e0" y3="6.628133456127e-1" z3="2.210326110075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698843238434e0" y3="2.112287505360e0" z3="3.262231783914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896593524645e0" y3="2.791083766276e0" z3="1.356137079510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384274790874e0" y3="-1.733903931381e-2" z3="3.617296851141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212305417795e0" y3="6.582539962090e-1" z3="9.198860005683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215709610992e0" y3="2.091806999248e0" z3="-8.939799098969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.443760697798e0" y3="2.832777039729e0" z3="3.340692398518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879256750623e0" y3="-8.775443449021e-2" z3="2.531946252937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.711804827061e0" y3="7.168690909669e-1" z3="-8.993743608634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565180269664e0" y3="2.155985893992e0" z3="3.481969981140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844120793672e0" y3="2.810050079891e0" z3="1.994181428510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230891578434e1" y3="-2.234960642334e-2" z3="6.395357375156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108580256088e1" y3="6.462452151692e-1" z3="2.332361930189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107695089779e1" y3="2.106191895664e0" z3="3.675304502839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223193116914e1" y3="2.811708508035e0" z3="3.494154217978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467715840587e1" y3="1.035554263020e-2" z3="6.437034910618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352583627772e1" y3="6.984280893157e-1" z3="1.004526675014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351582183542e1" y3="2.211785771116e0" z3="-9.002236042115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483817099591e1" y3="2.864689796075e0" z3="2.558092029425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729707642261e1" y3="-2.863706441887e-2" z3="-1.168316155990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590865556371e1" y3="7.892682379430e-1" z3="-1.131740217924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596714367260e1" y3="2.186590664325e0" z3="3.509210135917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721393331669e1" y3="2.896356252212e0" z3="2.448814941057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972649089009e1" y3="5.412537368621e-2" z3="5.011920507015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847409710059e1" y3="7.824877710525e-1" z3="1.810296123988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836747177138e1" y3="2.148458093268e0" z3="3.097463345108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968517835122e1" y3="2.782574531224e0" z3="3.482752198771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.563592769636e-2" y3="4.228529133665e0" z3="1.109047313688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209590737651e0" y3="4.966373058794e0" z3="1.124985611454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218115843367e0" y3="6.431294066517e0" z3="1.440683749677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.365613137577e-2" y3="7.126585273297e0" z3="1.445403993216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501022088948e0" y3="4.237446680386e0" z3="9.880031214182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275171509768e0" y3="4.961862488307e0" z3="4.347734867718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233759295491e0" y3="6.405020197125e0" z3="7.917256209115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.461442099141e0" y3="7.096116449387e0" z3="2.272945264948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.977355450756e0" y3="4.276719462449e0" z3="1.664024033170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731536513063e0" y3="4.957218457358e0" z3="2.299917000315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708144749435e0" y3="6.395373672823e0" z3="3.157283291027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918382452214e0" y3="7.130021628424e0" z3="2.536416775603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408295654224e0" y3="4.259884805759e0" z3="1.425711821897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179497258357e0" y3="4.963374587799e0" z3="1.593407937535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149957448673e0" y3="6.411908366120e0" z3="1.724315376210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397530091527e0" y3="7.088532905974e0" z3="1.532045573586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837075411007e0" y3="4.191818698695e0" z3="6.154038392039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623256724838e0" y3="4.957333717544e0" z3="7.341537673335e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609313246742e0" y3="6.363275820240e0" z3="1.202478962481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863958752700e0" y3="7.031992063751e0" z3="2.416161744384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227500217586e1" y3="4.249302104696e0" z3="2.093510211977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106037100870e1" y3="4.956459451237e0" z3="1.711866523415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103560406136e1" y3="6.381970192615e0" z3="2.693667948588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229875520870e1" y3="7.147847731191e0" z3="2.192419443947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473044786239e1" y3="4.305471478484e0" z3="1.621600716894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352999976512e1" y3="5.001116535348e0" z3="2.159881919173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354214214794e1" y3="6.419823545351e0" z3="1.586029002151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474564936529e1" y3="7.173725178869e0" z3="1.378466547119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719155069078e1" y3="4.322042310226e0" z3="4.042953680076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593435091221e1" y3="5.004222799532e0" z3="3.334100895949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.588650577336e1" y3="6.437188235896e0" z3="7.943381437851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713799009038e1" y3="7.166885558310e0" z3="-1.238281501030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969412708016e1" y3="4.269494111610e0" z3="1.824335958567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842951836846e1" y3="4.920217074800e0" z3="1.805931994374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847531017787e1" y3="6.393763553088e0" z3="-1.817021854917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966031959988e1" y3="7.147183294842e0" z3="2.166849069471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.316159577471e-2" y3="8.521030832817e0" z3="2.635636572735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197097235420e0" y3="9.275259560478e0" z3="3.227258549781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.250596314887e0" y3="1.069444508330e1" z3="1.838239389447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.688101324236e-2" y3="1.140991901374e1" z3="2.563552182929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522590380049e0" y3="8.501400925857e0" z3="1.809513222276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213256950894e0" y3="9.181581236722e0" z3="-1.606466699545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201622720314e0" y3="1.067986908742e1" z3="-3.985773843854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472328103518e0" y3="1.139949228347e1" z3="1.667255828989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.853488834627e0" y3="8.543640750802e0" z3="-5.399344674483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683833532599e0" y3="9.293460376703e0" z3="1.983481367184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681240331272e0" y3="1.069123061078e1" z3="1.553859113406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897198863599e0" y3="1.137580410694e1" z3="1.308633956088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430507883544e0" y3="8.549392567749e0" z3="1.501509854647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189311358672e0" y3="9.309849397460e0" z3="-2.447558116917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135671651179e0" y3="1.070748925287e1" z3="2.139186382545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.346871129389e0" y3="1.135933262160e1" z3="2.501657387495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.918398901466e0" y3="8.459682936213e0" z3="-1.624490103448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.668852563418e0" y3="9.242518224370e0" z3="1.671700498820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646102396926e0" y3="1.064271979147e1" z3="1.792657237492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870982484696e0" y3="1.137370140638e1" z3="1.654665755250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235153325774e1" y3="8.504396328964e0" z3="2.712153533031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111079698564e1" y3="9.249382571482e0" z3="8.339558705718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108309709404e1" y3="1.066219535822e1" z3="1.420090018665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229703180327e1" y3="1.139860994802e1" z3="7.921371261902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481653955619e1" y3="8.526673695657e0" z3="2.444410254447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353142951884e1" y3="9.200661778187e0" z3="-4.018699277993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354852972881e1" y3="1.070076824611e1" z3="-9.945693069862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478281965151e1" y3="1.142039572342e1" z3="2.160889364959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722049948805e1" y3="8.583358413879e0" z3="3.267041039567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596579701008e1" y3="9.304694580641e0" z3="3.697712889235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598339990792e1" y3="1.071095683910e1" z3="2.210830639697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720184454530e1" y3="1.138879628699e1" z3="1.114239770175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968188183866e1" y3="8.563597556640e0" z3="2.929028334296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842044945503e1" y3="9.307199755600e0" z3="1.839719792338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844829775812e1" y3="1.069958831000e1" z3="3.673139118460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963907240757e1" y3="1.139270452873e1" z3="2.488100303452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.433063214455e-2" y3="1.279167044687e1" z3="1.769689216793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247559096224e0" y3="1.348177927686e1" z3="7.808341875870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251347018065e0" y3="1.488449716497e1" z3="9.206226058408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.130148881537e-2" y3="1.559771769384e1" z3="-1.567646213264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454721565409e0" y3="1.277591066738e1" z3="1.641747421548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212843202312e0" y3="1.343910200040e1" z3="8.226979434914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214222123272e0" y3="1.487641115762e1" z3="3.900921986750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471276268622e0" y3="1.559494827934e1" z3="1.959601544038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.889559290404e0" y3="1.278617228955e1" z3="5.935859661459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686112595123e0" y3="1.346026689280e1" z3="1.601316276952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.671498309897e0" y3="1.485805972862e1" z3="3.332016851607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.884051754620e0" y3="1.558702565347e1" z3="3.474706885692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373681448181e0" y3="1.277863443343e1" z3="1.533605539493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123316305579e0" y3="1.349559459880e1" z3="4.053835916596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136900920067e0" y3="1.490663765327e1" z3="2.164821564424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365308972123e0" y3="1.561231182342e1" z3="2.790108783114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834108831513e0" y3="1.277415190246e1" z3="1.631454609820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609210993698e0" y3="1.348129222587e1" z3="2.200633680750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590528158641e0" y3="1.488813683930e1" z3="2.989809642531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840527804874e0" y3="1.558312274754e1" z3="2.192541559437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228631974923e1" y3="1.277681828115e1" z3="5.905544545660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110166527642e1" y3="1.346614901973e1" z3="1.420214531627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108414231158e1" y3="1.487328117684e1" z3="3.062412378275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228805310865e1" y3="1.560272852202e1" z3="2.861670027731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474823640285e1" y3="1.279267488795e1" z3="1.635809851045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351607694468e1" y3="1.350934653517e1" z3="3.656031664638e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352471625492e1" y3="1.490463182557e1" z3="1.952457610859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474719443547e1" y3="1.562007237922e1" z3="3.261559014952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720534194639e1" y3="1.280632797989e1" z3="1.364356992730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597196382957e1" y3="1.348179502483e1" z3="1.318873589718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593677795008e1" y3="1.490572124068e1" z3="2.591062486878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719394421917e1" y3="1.560997619964e1" z3="2.502547337706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965147267021e1" y3="1.280868567296e1" z3="8.635420475593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845132639945e1" y3="1.345803603205e1" z3="1.842855703005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844252152443e1" y3="1.485954579745e1" z3="3.077566477695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966049927346e1" y3="1.557183146394e1" z3="3.176172653576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.379124820962e-3" y3="1.703818316234e1" z3="2.445513171445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241088937228e0" y3="1.775956061420e1" z3="1.877708005601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226394170937e0" y3="1.914996193124e1" z3="8.451773829036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.293510726028e-2" y3="1.984027515423e1" z3="3.403764348177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468848685567e0" y3="1.698259143602e1" z3="1.152019867507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258924708975e0" y3="1.774258860883e1" z3="2.673985574074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260239599217e0" y3="1.911372268543e1" z3="-1.683701987958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504718604425e0" y3="1.983921386579e1" z3="8.131547271843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900534891308e0" y3="1.701494186811e1" z3="2.181413059073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701716706954e0" y3="1.770581479339e1" z3="8.795758989551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711057613842e0" y3="1.912072368157e1" z3="-3.856061824220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942077750386e0" y3="1.985534786830e1" z3="-3.721824658182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389652329845e0" y3="1.701423853898e1" z3="1.404155732566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136034556363e0" y3="1.774830370620e1" z3="1.161510405056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146409317929e0" y3="1.915529523182e1" z3="4.442349966187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403237579583e0" y3="1.984828546355e1" z3="-2.596397808883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829877262427e0" y3="1.696119338773e1" z3="8.666419393677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612628513507e0" y3="1.771810852722e1" z3="2.752680281022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619430621930e0" y3="1.911084545792e1" z3="-3.924620631824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857281979156e0" y3="1.980162597602e1" z3="8.192512596018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227681433748e1" y3="1.700906741410e1" z3="1.103582599591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104292166405e1" y3="1.771337546502e1" z3="1.060389854074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106949903754e1" y3="1.911040764373e1" z3="-4.638029270378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230452539307e1" y3="1.984923432038e1" z3="-3.761925212695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474140396772e1" y3="1.702102178129e1" z3="2.227651037091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352036675898e1" y3="1.773712515436e1" z3="1.239599832487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352924840149e1" y3="1.916130058212e1" z3="3.643448671633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475191672312e1" y3="1.987593877564e1" z3="-3.366388681341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720669022823e1" y3="1.701665640564e1" z3="1.043329204946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595184254992e1" y3="1.773767607240e1" z3="7.674979636601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599935418484e1" y3="1.917783902228e1" z3="-3.376009313314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722780898781e1" y3="1.984940631954e1" z3="4.360758128486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964367010683e1" y3="1.703268565947e1" z3="2.290022220117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842908927529e1" y3="1.777418153354e1" z3="3.087746122209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844475680365e1" y3="1.918565499760e1" z3="-1.739262661347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969691336279e1" y3="1.989879966278e1" z3="7.029108845796e-3"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.353610940766e-1" y3="1.621249905789e1" z3="-1.489060067057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.441553035556e0" y3="1.694068360846e1" z3="-1.867556579819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303425082120e1" y3="1.686458606204e1" z3="-1.868984940592e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.043544717036e0" y3="1.440032014722e1" z3="-1.651121161822e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015684277635e1" y3="1.433219005201e1" z3="-1.855539456382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.701820648647e1" y3="1.411364103845e1" z3="-1.809641696079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.038584345928e0" y3="9.909463678437e0" z3="-1.330765127174e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.768806457283e0" y3="9.235349176215e0" z3="-1.349652287712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364595894937e1" y3="9.876828051295e0" z3="-1.298066003469e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.693211661353e0" y3="8.402282145491e0" z3="-1.413105376071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045277707219e1" y3="8.523689308939e0" z3="-1.362977052020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785197659194e1" y3="6.941788305787e0" z3="-1.218564805042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.790275465070e0" y3="2.588810637617e0" z3="-1.364391800478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.642317682275e0" y3="2.516343089726e0" z3="-1.347949583594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.379309331518e1" y3="2.790846269770e0" z3="-1.407815153408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.698596587120e0" y3="1.294408412894e0" z3="-1.387385679262e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.203782243413e0" y3="1.171033420680e0" z3="-1.529980401244e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664513708062e1" y3="4.612463654020e-1" z3="-1.257467559015e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0446,-.0207,.0829;-1.1728,.6249,.0846;-1.2115,2.1343,-.0458;.049,2.8365,.2583;2.5814,-.0535,.2549;1.4059,.7021,-.0382;1.2553,2.165,.2355;2.5342,2.8205,.2588;4.9818,-.0213,.0303;3.7663,.6628,.221;3.6988,2.1123,.3262;4.8966,2.7911,.0136;7.3843,-.0173,.0362;6.2123,.6583,.092;6.2157,2.0918,-.0894;7.4438,2.8328,.3341;9.8793,-.0878,.2532;8.7118,.7169,-.0899;8.5652,2.156,.3482;9.8441,2.8101,.1994;12.3089,-.0223,.064;11.0858,.6462,.2332;11.077,2.1062,.3675;12.2319,2.8117,.3494;14.6772,.0104,.0644;13.5258,.6984,.1005;13.5158,2.2118,-.09;14.8382,2.8647,.2558;17.2971,-.0286,-.1168;15.9087,.7893,-.1132;15.9671,2.1866,.3509;17.2139,2.8964,.2449;19.7265,.0541,.0501;18.4741,.7825,.181;18.3675,2.1485,.3097;19.6852,2.7826,.0348;.0456,4.2285,.1109;-1.2096,4.9664,.1125;-1.2181,6.4313,.1441;-.0137,7.1266,.1445;2.501,4.2374,.0988;1.2752,4.9619,.0043;1.2338,6.405,.0792;2.4614,7.0961,.2273;4.9774,4.2767,.1664;3.7315,4.9572,.23;3.7081,6.3954,.3157;4.9184,7.13,.2536;7.4083,4.2599,.1426;6.1795,4.9634,.1593;6.15,6.4119,.1724;7.3975,7.0885,.1532;9.8371,4.1918,.0615;8.6233,4.9573,.0073;8.6093,6.3633,.1202;9.864,7.032,.2416;12.275,4.2493,.2094;11.0604,4.9565,.1712;11.0356,6.382,.2694;12.2988,7.1478,.2192;14.7304,4.3055,.1622;13.53,5.0011,.216;13.5421,6.4198,.1586;14.7456,7.1737,.1378;17.1916,4.322,.0404;15.9344,5.0042,.0333;15.8865,6.4372,.0794;17.138,7.1669,-.1238;19.6941,4.2695,.1824;18.4295,4.9202,.1806;18.4753,6.3938,-.1817;19.6603,7.1472,.2167;-.0132,8.521,.2636;-1.1971,9.2753,.3227;-1.2506,10.6944,.1838;-.0469,11.4099,.2564;2.5226,8.5014,.0181;1.2133,9.1816,-.1606;1.2016,10.6799,-.0399;2.4723,11.3995,.1667;4.8535,8.5436,-.054;3.6838,9.2935,.1983;3.6812,10.6912,.1554;4.8972,11.3758,.1309;7.4305,8.5494,.1502;6.1893,9.3098,-.2448;6.1357,10.7075,.2139;7.3469,11.3593,.2502;9.9184,8.4597,-.1624;8.6689,9.2425,.1672;8.6461,10.6427,.1793;9.871,11.3737,.1655;12.3515,8.5044,.2712;11.1108,9.2494,.0834;11.0831,10.6622,.142;12.297,11.3986,.0792;14.8165,8.5267,.2444;13.5314,9.2007,-.0402;13.5485,10.7008,-.0995;14.7828,11.4204,.2161;17.2205,8.5834,.3267;15.9658,9.3047,.3698;15.9834,10.711,.2211;17.2018,11.3888,.1114;19.6819,8.5636,.2929;18.4204,9.3072,.184;18.4483,10.6996,.0367;19.6391,11.3927,.0249;-.0243,12.7917,.177;-1.2476,13.4818,.0781;-1.2513,14.8845,.0921;-.0113,15.5977,-.1568;2.4547,12.7759,.1642;1.2128,13.4391,.0823;1.2142,14.8764,.039;2.4713,15.5949,.196;4.8896,12.7862,.0594;3.6861,13.4603,.1601;3.6715,14.8581,.3332;4.8841,15.587,.3475;7.3737,12.7786,.1534;6.1233,13.4956,.0405;6.1369,14.9066,.2165;7.3653,15.6123,.279;9.8341,12.7742,.1631;8.6092,13.4813,.2201;8.5905,14.8881,.299;9.8405,15.5831,.2193;12.2863,12.7768,.0591;11.1017,13.4661,.142;11.0841,14.8733,.3062;12.2881,15.6027,.2862;14.7482,12.7927,.1636;13.5161,13.5093,.0366;13.5247,14.9046,.1952;14.7472,15.6201,.3262;17.2053,12.8063,.1364;15.972,13.4818,.1319;15.9368,14.9057,.2591;17.1939,15.61,.2503;19.6515,12.8087,.0864;18.4513,13.458,.1843;18.4425,14.8595,.3078;19.6605,15.5718,.3176;.0044,17.0382,.0245;-1.2411,17.7596,.1878;-1.2264,19.15,.0845;.0429,19.8403,.0034;2.4688,16.9826,.1152;1.2589,17.7426,.0267;1.2602,19.1137,-.0168;2.5047,19.8392,.0813;4.9005,17.0149,.2181;3.7017,17.7058,.088;3.7111,19.1207,-.0386;4.9421,19.8553,-.0372;7.3897,17.0142,.1404;6.136,17.7483,.1162;6.1464,19.1553,.0444;7.4032,19.8483,-.026;9.8299,16.9612,.0867;8.6126,17.7181,.0275;8.6194,19.1108,-.0392;9.8573,19.8016,.0819;12.2768,17.0091,.1104;11.0429,17.7134,.0106;11.0695,19.1104,-.0464;12.3045,19.8492,-.0376;14.7414,17.021,.2228;13.5204,17.7371,.124;13.5292,19.1613,.0364;14.7519,19.8759,-.0337;17.2067,17.0167,.1043;15.9518,17.7377,.0767;15.9994,19.1778,-.0338;17.2278,19.8494,.0436;19.6437,17.0327,.229;18.4291,17.7742,.0309;18.4448,19.1857,-.0174;19.6969,19.8988,.007;-.2354,16.2125,-1.4891;6.4416,16.9407,-1.8676;13.0343,16.8646,-1.869;2.0435,14.4003,-1.6511;10.1568,14.3322,-1.8555;17.0182,14.1136,-1.8096;1.0386,9.9095,-1.3308;6.7688,9.2353,-1.3497;13.646,9.8768,-1.2981;3.6932,8.4023,-1.4131;10.4528,8.5237,-1.363;17.852,6.9418,-1.2186;-1.7903,2.5888,-1.3644;5.6423,2.5163,-1.3479;13.7931,2.7908,-1.4078;1.6986,1.2944,-1.3874;9.2038,1.171,-1.53;16.6451,.4612,-1.2575;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1883828</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.1830804</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1507766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37055.9467286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35603.9618343</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7958533</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8466980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1889004</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6571573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.0245069</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3982038</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3164231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.9871564</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1145622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2111112</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.9847437</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1653010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3296960</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9483646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1949923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2439710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.6555886</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7472993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1004302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2971906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4145965</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3413842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6065679</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2970362</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4616665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1381962</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0951674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3864042</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0667996</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0005300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3653547</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0770968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.9466475</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3727169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1855760</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.5773495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2951928</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5752279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.5534910</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1335967</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.5304878</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2863229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3587618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.3064293</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2619863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3436434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.9936887</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.7781836</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4254533</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2633034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.8868509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3030341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.7997459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.7613582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3607174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.8903097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.3315487</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2754235</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2365031</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.3419314</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1924115</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4721211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.1898535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3406459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.2466508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.2079521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3533138</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5983285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2628078</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4249007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8499643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6542303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3628761</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9990633</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8047335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3394291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.9143107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3663087</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2655821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.6224675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0235018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3068028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7474494</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0637876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3190886</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5950268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3730336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3544104</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5174765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2497236</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3698178</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3020272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1259697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3547165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3981022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1450286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3615643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.2269223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1222072</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2720797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5969080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9722190</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3168068</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6063821</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9225932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3258916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2043711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9795791</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3578672</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2767089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0033512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3548696</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1464393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9765575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3512626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0503268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9046165</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3253826</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1881257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8198085</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2751049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5074121</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8211447</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3289981</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6960718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7660239</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3260240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0474670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8091529</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3674165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4259411</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8240681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3340988</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9780612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7627486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3461350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9356346</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7796928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3161059</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0439914</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6824309</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2684941</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1821535</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7028429</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3194243</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3685550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6712990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3361426</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9998586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6854416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3953982</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3727993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6885093</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3278407</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9143289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6388135</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3232266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6990710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6642984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3140283</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6707343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5818924</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2639316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9749549</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5956991</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3155352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3064366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5758273</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3314180</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1281708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5738474</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4357033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3958264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5750117</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3287780</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8365406</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5297471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3312665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4598998</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5638495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3146326</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3880790</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4969406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2641258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8271057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5091364</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3147105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9309173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4819987</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3128474</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0766798</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4614864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4328001</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3616716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4875493</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3289479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7943037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4399682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3364033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5004592</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4729733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3090040</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9283877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4015601</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2513475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7710034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3985696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3124224</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1768136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4043822</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3234833</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0604157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3989728</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4259414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4599755</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4024485</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3301282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7320508</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3561124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3418762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4553035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3973952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3089818</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0891867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3360111</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2732936</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7116657</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3675687</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3156871</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.7658837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3265073</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3054118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9216141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3063102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4191493</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2302015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3464931</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3254486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6999196</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3078989</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3397355</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4800771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3408650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3054100</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5267596</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2644052</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2572748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6649982</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2621004</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3061803</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8128698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2835426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9585314</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2952949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4191028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3816329</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2830541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3276893</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6185072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2488449</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3466998</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5233420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2946901</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3041329</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9360441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2287660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2771723</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6417467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2729152</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3138194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.0975241</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2237833</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3069381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7383585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2139058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4067696</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0910648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2601879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3262030</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5877957</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2328595</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3396585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5304361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2673077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3096310</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0894768</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1868515</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2512145</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5825682</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1922238</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3107051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7740220</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2117557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3353932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8086686</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2282479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4218438</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2261650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2244942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3270187</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5430487</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1914837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4234386</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2410201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3076657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8945018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1725482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2762595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5160250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2168231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4851181</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1795550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3066640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7324546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1643358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4201752</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0354398</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2096805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3305103</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5443900</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1847644</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3391102</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4120939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2214837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3090154</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0724940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1432923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2466474</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4517113</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1475448</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3089090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7065448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1716810</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3365444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7901977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1875638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4221244</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2347953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1825550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3288774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5010291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1503193</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3439358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3944588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2044603</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3074577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8280438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1354475</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2774614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4448442</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1825178</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3128166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5813384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1445744</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3073054</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6763807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1303189</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4152357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0048451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1782675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3304607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5098675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1542657</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3400659</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3954608</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1933298</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3095037</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0552151</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1139389</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2443437</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3928437</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1195391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3090288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6365768</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1459131</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3390454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7622995</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1649559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4206699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1953968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1584400</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3289417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4652404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1281535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3464264</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3814779</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1840572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3065952</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8103463</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1134156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2749733</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3919683</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1603073</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3124055</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4694446</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1263425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3083140</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6304119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1126074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4113522</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9761397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1613893</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3317024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4821940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1379025</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3397718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3757901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1785908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3104433</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8771858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0993654</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2412458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3351236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1059938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3107306</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6208514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1329493</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3403901</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7361507</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1513862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4216201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1647424</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1464661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3294657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4453583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1160220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3454220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3191615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1742457</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3077930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7840823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1038155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2754877</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3269319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1502082</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3125109</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4167353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1180993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3083673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6294182</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1020336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4147567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9593907</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1514041</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3322475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4716835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1281320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3401370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3270313</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1697342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3103150</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9448024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0909455</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2405603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2877346</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0960351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3097346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5754187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1260675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3415346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7374973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1457159</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4201859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1641618</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1386386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3298974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4274847</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1086135</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3482341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3319082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1680153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3065717</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7713078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0961680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2743598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2952916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1433990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3122914</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3882848</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1131535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3095940</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5881701</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0979169</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4088245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9438984</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1480255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3327107</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4544203</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1244535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3399137</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3309601</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1675146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3112047</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7844316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0879151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2381903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2486678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0946847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3116927</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5688377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1244913</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3430624</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7177695</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1435630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4210552</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1338035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1374611</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3300246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4167367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1076184</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3470669</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2774558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1685214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3078790</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7598741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0968050</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2744269</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2455084</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1427545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3126056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3355753</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1143278</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3096746</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5964705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0967463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4126715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9296920</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1468621</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3333018</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4523320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1237923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3399146</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2841063</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1667355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3112649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8517851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0880199</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2377328</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2140771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0925797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3108461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5373257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1250970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3439474</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7246613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1450410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4192549</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1387998</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1371798</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3304500</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4051225</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1070836</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3495511</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2953374</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1688819</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3067705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7588144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0955426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2728484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2234684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1418825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3125136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2526906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1164349</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3111590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5622222</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0993431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4069162</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.9191051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1496293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3339459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4396387</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1259264</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3395593</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2883798</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1699779</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3121458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6760641</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0905700</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2358579</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1793831</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0970336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3130835</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5442782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1287102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3450797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7084496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1470027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4208628</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.041072</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.241194813636e0 -1.006399316912e0 -8.888478723393e-1 1.900991617607e0 4.339355103518e0 -1.608976192047e-1 4.187299841717e0 -2.778012855108e0 -7.438486332713e-1 -1.301897947250e0 9.453981279634e-1 -7.419039091465e-1 -9.129808568435e-2 -2.933068291436e-1 1.653856057475e-1 -3.603567333358e0 1.270995482378e0 -1.623182748265e0 2.345981516663e0 -2.233366181393e0 -9.186727550243e-1 -1.721479154087e0 1.495112255715e0 3.924500339222e-1 -3.496304657997e-1 5.522460842476e-1 7.112456630675e-1 -7.504492577281e-2 1.203792824023e0 4.940872161586e-1 7.830387967820e-1 -2.079552202197e0 -8.936220592023e-1 2.503894153416e0 2.366587069883e0 -1.026949062146e0 2.862153032296e0 -4.260002756317e-1 -9.533534178009e-1 -1.039089321503e0 2.243624011753e-1 -4.780485222760e-1 1.204782856821e-1 1.345572770557e0 5.639121323075e-1 -4.359512225515e0 2.010633687294e0 -1.387722689533e0 8.923547782639e-1 1.716137268761e0 -4.440034809475e-1 -1.771447838472e0 
1.228449414439e0 -1.609846784139e0 5.150986724029e0 -2.733633735259e0 -7.698446725327e-1 -5.161434621831e-1 -6.243429697373e-2 1.162702304093e0 -1.338332766968e-1 4.144438234442e-1 4.962873303409e-1 -5.269394377549e-1 5.149855409190e-1 5.297032443215e-1 -1.545189744740e0 -1.285674171336e0 -6.491321083721e-1 2.453167771162e0 2.506031604293e0 -8.128391785574e-1 2.701337012875e0 -2.778186272248e-1 -6.647310155866e-1 -1.823217783304e0 1.699847606254e0 -8.250957824829e-1 8.091506598302e-1 -4.829354443044e-1 -3.248503385987e-1 -5.866502586133e0 2.541415740755e0 -4.095322209480e-1 -1.143453507927e0 2.801251130528e0 8.341118248444e-1 1.097787106904e0 -6.866443367493e-1 1.226733927323e0 4.133051219744e0 -1.608295341331e0 -1.264463553930e0 -2.893392926390e0 -5.893597728968e-2 2.273299308915e-1 -2.977640675200e0 -1.906021564887e0 6.589446337663e-1 1.972585735948e-1 -1.867869237487e0 -1.824135981795e-1 3.469071324483e0 -5.024662929934e-1 -1.201287295960e0 -3.773881698756e0 4.061411185417e0 -5.895667327883e-1 
-5.530235063934e-1 8.411205684636e-1 3.432912309814e-2 4.187449228370e-1 7.055797814406e-1 1.249224674628e-1 -1.204329846487e0 -1.435138625107e0 6.276473024769e-1 5.724744926504e-1 1.179688660679e-1 5.465307708363e-1 3.494460783099e-1 9.027560560051e-1 7.087017651768e-1 -5.616107532045e-2 2.297470810114e-1 8.094871039765e-1 1.110939401468e0 -6.558593964768e-1 1.986307046009e-1 -1.137303590804e-1 -1.185689616461e0 3.192559363267e-1 -1.869532532099e0 -1.192113894964e0 3.956850553502e-1 3.049675676950e-1 8.697249398126e-1 -7.429195069162e-3 3.239042135874e-3 -6.853872815190e-1 -1.993599999744e-1 4.586602829065e-1 -1.149690965648e0 5.787598907504e-2 4.116307316561e-1 -6.270644612376e-1 1.796430908557e-1 -1.404699376334e-1 1.077248956765e0 7.191285185823e-2 5.554308720021e-2 3.542430249319e-3 2.366151195060e-1 -1.611597805593e-1 9.323768402604e-1 -2.817780689764e-1 7.042890402303e-1 2.378049460276e0 5.134951217668e-1 -2.212934734148e-1 -1.204991339953e0 9.780970154320e-1 5.323902493484e-1 5.502925575726e-1 
7.524237785952e-2 -2.117550636553e0 1.163071221108e0 -1.858291639267e-1 -3.636469977132e-1 1.616104694352e-1 9.481323949668e-1 1.442933290870e-1 -8.579371162377e-1 1.568998196760e-1 2.480395469514e0 -9.097218879796e-1 -3.608295951264e-1 7.913972244490e-2 -2.449514085891e0 7.543844767571e-1 1.495199243401e0 -9.599199070253e-1 6.614847462958e-1 -1.291821504113e0 4.271060830653e-1 -4.164863556769e-1 -1.632658706985e0 -3.253892551841e-1 2.500571181218e-1 -7.678207618246e-1 -2.418988343594e0 9.023228624316e-1 -6.233474549536e-2 -1.786179096111e0 1.277636956355e0 4.214706764317e-1 1.842600203176e0 2.394500294850e-1 3.169995868432e0 -2.100191733432e0 -7.093243767307e-1 -1.695633377752e0 1.935742248533e0 3.919742201141e0 -7.787052036609e-1 -6.992261214442e-1 5.022518794530e-1 1.181534897610e0 2.855933775278e0 -2.078332979620e0 1.872860659965e0 -1.734990477841e0 4.098810261026e0 1.379757202278e0 9.488412277327e-4 -2.150258677955e-1 1.703768811709e-1 -4.394881995831e-1 -4.311757548471e-1 -7.955174902662e-1 
-6.473048807506e-1 -5.150598027230e-1 5.698144755527e-1 -1.723248764445e-1 3.349670332275e-1 4.423850632090e-1 -1.229781921150e0 -8.378797787972e-1 -1.031488635089e0 -7.790834757295e-1 -5.637257080364e-1 1.852876953751e-1 4.172708511648e-1 1.103496081403e0 1.038053710747e-1 1.339223768442e-1 -1.603130980340e-1 -8.846429843312e-1 -1.086514387284e0 -7.155886909811e-1 1.120189749655e0 -1.474033204180e0 -8.004257452188e-1 -2.340777685995e-1 8.196443493172e-1 4.588492518098e-2 -6.425331011586e-1 -2.325089125064e-1 4.197480046611e-1 1.436536969669e0 4.890697778176e-1 2.394447095350e-1 -6.123031681275e-1 -1.428189869796e0 -6.870981780213e-1 -3.610850052218e0 -2.424156221913e-1 5.595622440080e0 -9.966274389819e-1 -5.057164696847e-2 7.857093253846e-2 1.951879997262e0 6.063002698046e-1 -5.661674403435e-1 -3.034007829220e0 -3.026211635019e-1 3.924291617534e0 2.260951430901e-2 1.042773286530e0 -2.956559833529e-1 -1.070472893409e0 -5.763998254044e-1 4.993839341183e-1 -1.021932219799e0 -8.892430798243e-2 
-1.614051818086e-1 -2.717065390920e0 7.692229856455e-1 -6.861739771207e-1 1.406229456741e0 -1.549279128730e0 -4.373548874298e-1 1.227491226454e0 1.387468582926e0 -4.488194021575e-1 -1.294228748946e0 -1.721736703006e0 -2.255082315465e-1 -1.729727531657e0 3.083649206373e0 1.538729484944e-1 2.894883461430e0 5.833589385879e-1 6.198084574521e-1 6.477655646873e-1 -4.326204222590e-1 2.466811126871e-1 -7.182521398609e-1 -1.225656313600e0 -6.932001327479e-1 -1.068383770688e0 6.593248017424e-1 -9.046830851088e-1 1.609830877475e0 -1.904664402919e0 -6.619659645159e-1 -3.144975808300e-1 -1.837603108683e-1 5.734164442344e-1 8.106546927231e-1 7.163500507515e-1 -7.941639366625e-2 -1.158911834879e0 -2.635454045693e-1 -6.763908561056e-1 1.036281715484e0 -2.226720517046e0 5.800251182010e-1 -2.008576662302e0 -1.060496696733e-1 7.558423357630e-1 1.349150104126e0 1.438588699006e-1 5.845998850939e-1 3.273982793075e-1 -7.845221528765e-1 -4.880319325434e-1 5.351780739749e-1 1.910436519845e0 5.895345457631e-1 -3.395801160710e-1 
-6.395799273978e-1 1.211894466164e0 -1.526785221458e0 3.438485532511e-1 -1.450209792006e0 1.931980524395e-2 -7.450557862152e-1 3.019586955830e-1 2.359343995548e-1 1.681892047521e0 2.256551961937e-1 3.278723214328e0 -8.606740024667e-1 -2.784956656403e0 -9.348081091547e-1 -7.723348821679e-1 4.220785154641e-1 1.035492325900e0 -1.670330096267e-1 3.516414367441e-1 -6.252395919285e-1 1.013447247278e0 5.806987441378e-1 9.062080159395e-1 1.254979776372e0 -3.552585431156e-1 6.114419106596e-1 2.418266218478e-1 -6.128503113472e-1 -5.644322184037e-1 2.929039115250e-1 2.556197322199e-1 1.125494166397e0 1.534582522866e-1 1.201004986202e0 -6.566507547411e-1 -5.837856902880e-1 1.070098965041e-1 6.446472071628e-1 -1.202842982310e0 -1.201257891381e-1 1.466581435110e0 -4.073981524501e-2 1.785307462045e-1 -1.047968952381e0 -1.442994915811e-1 -2.521912207509e-3 -2.024937528145e-1 4.379928860551e-1 -4.866008441589e-1 -1.732315071587e-1 -1.586920148675e0 -2.306688166736e-1 1.892539845751e0 5.750434497665e-1 9.260237759061e-2 
-3.023393074785e0 6.607594689162e-1 1.690224497347e-1 1.588775791290e-1 9.758924429362e-1 -9.054137157046e-1 -6.769563796414e-2 -8.079433109507e-1 -2.605667245098e-1 -3.097240074999e-1 9.129614384762e-1 -5.186526612435e-1 3.331217996143e-1 -3.046434603349e-1 1.025164125394e0 -5.194899044963e-1 -1.449568764876e-2 3.041074314915e-1 -4.338248158286e-1 -5.116129176490e-1 -7.069681572238e-1 2.278216932070e-2 -1.543352605264e0 -4.551335756268e-1 -3.808672680921e-2 1.528383158533e0 5.041199484649e-1 1.874615823550e0 3.362591257322e-1 -8.703091419764e-2 4.442448120438e-1 -8.291670840328e-1 -1.742123061026e-1 1.907931809507e-1 -2.025502423366e0 -1.039332822155e-1 -1.278775560557e0 1.977940533242e0 1.413121052255e-1 -6.376092642143e-1 1.482065161043e0 -1.427358336628e-1 -4.005898380597e-1 1.238625892009e0 -8.966783380047e-1 -7.717438791523e-1 4.435195633426e-1 -1.513598265736e0 -8.355191605278e-1 -1.520331694322e0 -2.962394135814e-2 1.170938491045e0 1.152663254046e0 -4.333327885145e-1 -1.118467270476e0 
3.521490708859e-1 6.443220798742e-1 3.513343292722e-2 1.353540999346e0 3.914268196424e-2 3.075782380595e-1 -1.517053529282e0 -6.772061085927e-2 5.720578942504e-1 1.194920900075e0 5.468055785639e-1 1.135702716500e-1 -9.525701305204e-1 -3.382105079496e-1 6.931394035087e-1 -4.388523994204e-1 1.929846807418e-1 -5.012438195610e-1 8.959418008067e-2 -4.505371999025e-2 4.036765808332e-1 3.095749377459e-1 7.025833082588e-1 -7.146142635020e-1 -1.062300442756e0 3.160037533975e-1 -1.247177693288e0 5.726202468977e-1 -1.120050170459e0 2.566930914088e-2 -1.853075051749e0 -1.214602325526e0 1.636589473425e0 2.817485076052e-1 -7.278531380248e-1 -1.379941877078e0 -7.804329386746e-1 5.698315910187e-1 3.109764170986e-1 2.868262422499e0 -1.805463361033e-1 4.221289057948e-1 -1.060609885369e0 4.581698511470e-2 2.722844462292e-1 3.389489573730e-1 5.096106905986e-1 -5.007993495582e-1 -9.402666478716e-2 -5.463762708482e-1 6.674110645503e-1 6.623318466981e-2 -1.335922662248e0 -8.959219240749e-2 -1.071830050332e0 7.754172314584e-2 
6.862161564687e-1 3.063430730356e-1 4.948513593549e-1 -3.688074758170e-1 -8.799751750649e-1 4.507874022054e-1 3.809460374239e-1 1.035214412764e0 1.902646341101e-2 7.506852902698e-2 -3.478326794606e-1 -1.159686315840e0 5.078512598626e-1 -4.177573868830e-1 -6.728163545712e-1 -3.717387603644e-1 -3.727752557614e-1 7.064944586461e-1 -6.280139246932e-1 1.180120359025e0 1.529864249171e-1 1.318154357280e0 -3.296671681936e-2 8.579307539175e-2 -5.711995139041e-1 -1.023566977182e0 5.271151178110e-1 -5.853768671954e-1 -1.195344759542e0 -6.498224169386e-1 4.439150545691e-1 4.201748450369e-1 -3.481892680977e-1 4.243446335103e-1 -1.967545682333e0 1.020486223710e0 1.231636374276e0 -7.377609963756e-1 6.831938429508e-1 -1.380017851937e0 -4.240788617739e-1 2.473803991706e-1 1.431839989211e0 5.724484528686e-1 1.698356811769e0 4.146339440221e-1 6.919088698200e-1 2.087420445683e0 -5.078523588406e-1 7.075119622073e-1 2.218083620375e0 -2.147818557986e0 5.123895944063e-1 1.703961930701e0 1.957037356055e-1 2.045901922555e-1 
1.184239289301e0 -3.545008385966e-1 -1.619689767566e-1 3.695294573427e-1 6.935889897080e-1 1.468342749677e0 -7.528082084675e-1 2.968406344615e0 -1.897724990992e0 -6.620329370108e0 -6.850442851688e-1 5.268418044441e-1 -9.010100640596e-1 5.055112231320e-1 1.736445750995e0 5.254410856267e-1 1.430360002285e0 2.094205288943e0 -3.106533312929e0 4.317771047612e-2 -4.248398250073e-1 -6.572497517225e0 -4.768768199400e-1 -9.568909868241e-1 1.788540020853e0 -7.181569808207e-1 -3.375440628069e-1 1.076722419519e0 8.848186708577e-2 -1.939781250475e0 8.499487009497e-1 -2.053349239104e0 -1.995589146865e-1 1.511993173595e0 -1.596107905835e0 -1.210089718312e0 2.162560035371e0 -5.861685014209e-1 7.138435782821e-1 -2.050239336624e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">9.808566729603e-2 -1.766093471532e-1 -5.712835648101e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.620329370108e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.334658289698e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.620329370108e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019251565852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.171901262075e-1 5.019116350632e-1 4.820757259142e-1 7.777412165701e-1 4.613407471673e-1 4.836406535482e-1 1.560665675253e-1 4.802376298952e-1 4.807715368685e-2 3.101595583284e-2 3.343408035749e-3 3.004172844968e-2 4.656901795628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001111582661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750287114575e-1 5.190626806414e-1 4.692519161497e-1 7.303562649189e-1 4.224237486939e-1 4.673799990485e-1 1.952917608584e-1 5.541812994314e-1 4.507336253015e-2 2.513278978075e-2 3.255256359880e-3 4.090026186753e-2 5.377353092281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955916829649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.694431834177e-1 6.071232913586e-1 3.908653790334e-1 5.513252620833e-1 3.748989864207e-1 5.365319629932e-1 2.874815660653e-1 5.594854457218e-1 4.726221150847e-2 5.835299846875e-2 5.999089495448e-2 5.752050635560e-2 5.563514126828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054464459455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921986955343e-1 5.033593310083e-1 4.734348380898e-1 8.050438122450e-1 4.807404299851e-1 4.838762798469e-1 1.845218583344e-1 4.696645780464e-1 4.884201332193e-2 3.076696881583e-2 6.153758104427e-3 2.854818901479e-2 4.731370710796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019534107239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586357996892e-1 5.371522662408e-1 4.532424891528e-1 7.386078979328e-1 4.656469641646e-1 5.160108899010e-1 1.860089618115e-1 4.965154737661e-1 4.873463859054e-2 3.483438237474e-2 7.616967177652e-3 2.791349785004e-2 4.861387858771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943635136878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.651091735893e-1 6.086650885924e-1 3.791093362193e-1 5.746137270664e-1 3.911158330416e-1 5.173135298543e-1 2.900242698338e-1 5.218359135891e-1 5.503434919433e-2 6.278345936477e-2 6.623657911715e-2 6.343288433954e-2 4.836099307547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932979354876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.432611234758e-1 5.774176947118e-1 4.688182134506e-1 6.074387884837e-1 4.063039608061e-1 4.792015139411e-1 2.010098888432e-1 5.515127741498e-1 4.755407638471e-2 3.013124346964e-2 2.591385403562e-2 4.614515225388e-2 4.827107086973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984530940560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708718962060e-1 5.295962462165e-1 4.366083272335e-1 6.967248542555e-1 4.261786495930e-1 5.206699990031e-1 2.059955123959e-1 5.207288703834e-1 4.706015875445e-2 3.472369900185e-2 8.390457600211e-3 3.647419646205e-2 5.050807345425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981903973178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596635750109e-1 5.290016892612e-1 4.391883256418e-1 7.225496363873e-1 4.290956840657e-1 5.203698098893e-1 1.961310225664e-1 5.173078276796e-1 4.878706109172e-2 3.390308810394e-2 4.194617816688e-3 3.474245109016e-2 4.696918457354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976522872331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830177893214e-1 5.195254347068e-1 4.354314070482e-1 7.132621516191e-1 4.357969665234e-1 5.000486830006e-1 1.984750210560e-1 5.207856251423e-1 4.548537605602e-2 3.280345488321e-2 5.715307255945e-3 3.678534233349e-2 4.939031338484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032579968545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734575505584e-1 5.184943583979e-1 4.595670849773e-1 7.648535997379e-1 4.797281233849e-1 4.907350001873e-1 1.871416435410e-1 4.872202356589e-1 4.614189518183e-2 3.374796196708e-2 7.489719022375e-3 3.361895588196e-2 5.038384004758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939842217806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.134596577528e-1 5.804220586832e-1 4.147895432915e-1 5.630116213373e-1 3.931437118596e-1 5.192370671207e-1 2.660368716061e-1 5.402610024994e-1 4.663067815489e-2 4.634202733213e-2 5.225245058595e-2 5.195443507733e-2 5.230109250531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008497814037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993036007573e-1 5.113773426227e-1 4.477190310418e-1 7.502963939206e-1 4.601553179799e-1 5.076912751138e-1 1.705675904821e-1 4.958398861287e-1 4.811699582692e-2 3.268896535942e-2 3.374665641959e-3 3.201247187058e-2 4.935427729140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011477661802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714933191060e-1 5.242397520835e-1 4.498076872022e-1 7.382937003742e-1 4.358709334255e-1 5.011332525202e-1 1.892091401928e-1 5.354691631994e-1 4.857223439294e-2 2.682173533329e-2 3.956007708213e-3 3.639734867021e-2 5.021338759304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975301165805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899935741641e-1 5.912721264070e-1 3.898598131200e-1 5.606521041638e-1 3.793175248534e-1 5.417733732460e-1 3.044326543516e-1 5.229470702123e-1 4.956093682660e-2 6.684834725557e-2 6.573628318930e-2 5.853534946654e-2 5.437200854870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052946033534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763441032209e-1 5.135006644126e-1 4.652509644412e-1 7.805633403758e-1 5.170933783714e-1 4.804853875595e-1 1.970780915199e-1 4.614898069757e-1 4.612315745237e-2 3.140525256941e-2 6.935141601176e-3 2.720128697672e-2 4.947545805706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018661844215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730690096363e-1 5.390467792841e-1 4.510100014533e-1 7.453193821840e-1 4.928730736024e-1 5.134222098503e-1 1.660593317571e-1 4.706969858747e-1 4.781721942899e-2 3.611739489847e-2 9.820723920489e-3 2.627534872618e-2 4.713438359880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913927903883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.699317559830e-1 6.062251412168e-1 4.157017108050e-1 5.448758184009e-1 4.052626757510e-1 4.962426357731e-1 2.977002446029e-1 5.044355650708e-1 5.228346822116e-2 5.950498659187e-2 5.842180855065e-2 5.813213467914e-2 4.520995823642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006682255424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663764000024e-1 5.497746711133e-1 5.111199370838e-1 6.856470558914e-1 4.529676342194e-1 4.510069266486e-1 1.884434928693e-1 5.256613700278e-1 4.516941247693e-2 2.600351855271e-2 1.253816586479e-2 4.182271932599e-2 5.015095134714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956289584023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758681748620e-1 5.283757712823e-1 4.211931947154e-1 6.792744128190e-1 4.233306147338e-1 5.311534983003e-1 2.031633517290e-1 5.147740406827e-1 4.802757177444e-2 3.912623315641e-2 1.027480889212e-2 3.342228483202e-2 4.830562624411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983997277181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.672876870097e-1 5.238592628962e-1 4.375839829663e-1 7.322864469100e-1 4.260990261002e-1 5.191751793133e-1 1.913174749322e-1 5.219005491831e-1 4.862673526329e-2 3.140064624286e-2 3.144343646600e-3 3.354897370742e-2 4.776696901014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966801503769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961356910280e-1 5.179544950054e-1 4.452413475984e-1 7.009574994457e-1 4.342448786054e-1 4.971768565331e-1 1.824456588303e-1 5.203039643679e-1 4.513997779041e-2 3.357338379100e-2 6.599999931819e-3 3.714642442074e-2 4.988132642138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011403891413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770228130760e-1 5.188462677773e-1 4.490456466423e-1 7.535627434500e-1 4.641458046426e-1 4.900698080700e-1 1.899522887326e-1 5.036058517231e-1 4.487614112695e-2 3.010327293492e-2 3.709156524462e-3 3.643256271472e-2 5.003153399754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025496724597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887941550607e-1 5.223746578477e-1 4.818713498831e-1 7.530224675500e-1 4.886444879409e-1 4.763300810659e-1 1.679868861475e-1 4.840572486320e-1 4.446652097079e-2 3.141796723050e-2 7.586216302890e-3 2.947958520722e-2 4.946510075803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013662224710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775180489334e-1 5.169955047123e-1 4.259182062179e-1 7.371876491127e-1 4.685477795248e-1 5.262785838671e-1 1.955166427954e-1 5.000250872082e-1 4.949851538589e-2 3.460790176857e-2 3.687411812136e-3 2.876993040411e-2 4.911096296807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011639285987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001827848939e-1 5.113056173014e-1 4.692716776778e-1 7.515216912660e-1 4.526335763859e-1 4.774515925164e-1 1.693160234057e-1 5.155917047782e-1 4.822414490463e-2 2.806164812474e-2 3.131338921787e-3 3.561718318370e-2 4.933030262706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971721733616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.788002118456e-1 5.965599668238e-1 4.280111555195e-1 5.595490157921e-1 4.035957953090e-1 4.795595336716e-1 3.103728775745e-1 5.088752714385e-1 4.291567011455e-2 7.007321044675e-2 6.892394128827e-2 6.546595330493e-2 5.901913048679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956655780647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.562911910563e-1 5.686798371411e-1 4.451313016354e-1 6.043831672220e-1 4.613221610168e-1 5.087849399031e-1 2.039058424277e-1 5.166627881524e-1 4.584531729562e-2 3.472060191487e-2 2.155298629728e-2 3.873005218668e-2 5.064559439753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005145236571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.179149299212e-1 5.675652971337e-1 3.645676544853e-1 6.384189537848e-1 4.017451580939e-1 5.616148496785e-1 2.847647270767e-1 4.821652544631e-1 5.514531144909e-2 6.674677005458e-2 5.714690552208e-2 5.166034382303e-2 5.568908108506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998583875517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.477198984976e-1 5.552706371386e-1 4.286348175755e-1 6.107557981819e-1 3.930254734898e-1 5.064492302747e-1 2.953742088732e-1 4.759326926307e-1 5.250610292690e-2 6.072166556617e-2 6.136239311966e-2 5.832776492695e-2 5.250319231504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.058593882549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657140111016e-1 5.183799542095e-1 5.148245120144e-1 7.981328403078e-1 4.727549291028e-1 4.385241050469e-1 1.907205685673e-1 4.962603857820e-1 4.566783738036e-2 2.546007108976e-2 7.368304169571e-3 3.407287586261e-2 5.071348791433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959377618445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779871987812e-1 5.235411414940e-1 4.257370358914e-1 7.003812984508e-1 4.447928132935e-1 5.170348265935e-1 1.906582817135e-1 5.090037270609e-1 4.783772330881e-2 3.457312362735e-2 4.009148905900e-3 3.756938747907e-2 4.625191184544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007737586633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680163880206e-1 5.211482212476e-1 4.549784841836e-1 7.407484661642e-1 4.300334190180e-1 5.018098015558e-1 1.964715005875e-1 5.234259674914e-1 4.805257391440e-2 3.326354757687e-2 3.264337688714e-3 3.600837486054e-2 5.051650432382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993233399377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977699458653e-1 5.155276114146e-1 4.443153873875e-1 7.199219275047e-1 4.929450471917e-1 5.118780561640e-1 1.844765143434e-1 4.608489277952e-1 5.278867731682e-2 3.580476905242e-2 7.105607780479e-3 2.709608859094e-2 4.275483897038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033377729920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716147672958e-1 5.174996908000e-1 4.624845463678e-1 7.824441615231e-1 4.724214551618e-1 5.009524251148e-1 1.876684822641e-1 4.725601709946e-1 4.822411265313e-2 3.242046226396e-2 4.943701079616e-3 3.096561370054e-2 4.917814070096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945886697616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901334406966e-1 5.991967731772e-1 4.033967083567e-1 5.451868019061e-1 3.790312958166e-1 5.306403152956e-1 2.712489265253e-1 5.638000141034e-1 4.693641835652e-2 4.950692722662e-2 5.916903074973e-2 5.412466948207e-2 5.351537592397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973406610164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944408828694e-1 5.156026224452e-1 4.527636334882e-1 7.113235975451e-1 4.488525051778e-1 5.098567864716e-1 1.773825003337e-1 4.936528801764e-1 4.929536388929e-2 3.808828891614e-2 3.818446931319e-3 3.363253507673e-2 4.469656684323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005350751185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067051925948e-1 5.033232415276e-1 4.564366986684e-1 7.763551485312e-1 4.608633565303e-1 4.842398145647e-1 1.653060048079e-1 4.921090041828e-1 4.574735828654e-2 3.261283697675e-2 2.851361332718e-3 3.140981970235e-2 4.739091347872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990703594401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913887346562e-1 5.123664295580e-1 4.465806356098e-1 7.626290831708e-1 4.506695316776e-1 4.911488547803e-1 1.664531968778e-1 5.056705138341e-1 4.479072168471e-2 3.307586076810e-2 1.759699652605e-3 3.492687863848e-2 4.924345349268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000010290582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742701649376e-1 5.192232346022e-1 4.495151500026e-1 7.483349628662e-1 4.282528931162e-1 5.107773517378e-1 1.858432952662e-1 5.163251824264e-1 4.942203241226e-2 3.512379171398e-2 2.240672392547e-3 3.379604762337e-2 4.688551148461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985448771064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868285686298e-1 5.172037264449e-1 4.557452611083e-1 7.395982094889e-1 4.498170519991e-1 4.987100529553e-1 1.728449869323e-1 5.011871810471e-1 4.682145694507e-2 3.266119418926e-2 3.808721900313e-3 3.355303955025e-2 4.666931987325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996495578581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900887514698e-1 5.108046235072e-1 4.508143932473e-1 7.885897994653e-1 4.613189180304e-1 4.868295566674e-1 1.648719605287e-1 4.869614607028e-1 4.608310547839e-2 3.096917661515e-2 2.552098508800e-3 3.001297799671e-2 4.659875636320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989501846525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957940440479e-1 5.128377574098e-1 4.561517730272e-1 7.516113422021e-1 4.614363489095e-1 4.924954536273e-1 1.629940538319e-1 4.917381631124e-1 4.577702657257e-2 3.486774966450e-2 2.925428898598e-3 3.486160387987e-2 4.601110134145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029232730466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942966065389e-1 5.091606042360e-1 4.575698613305e-1 7.881932246375e-1 4.487597972232e-1 4.746411691554e-1 1.809340868958e-1 5.107771168215e-1 4.610663048929e-2 2.782888523885e-2 6.507669580973e-3 3.546470800042e-2 4.899237031806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001086742525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115401046461e-1 5.064798968519e-1 4.741818637341e-1 7.403239739551e-1 4.417396593188e-1 4.679763123950e-1 1.720294668161e-1 5.233182261381e-1 4.565239647435e-2 2.807740936907e-2 4.908578363526e-3 3.561438657148e-2 4.924446789166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993569572600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934662690176e-1 5.115899544418e-1 4.442161023374e-1 7.682672739810e-1 4.534528702966e-1 4.977013627720e-1 1.681978655556e-1 4.978842914264e-1 4.603406017133e-2 3.064318604096e-2 2.295045901195e-3 3.193833808439e-2 4.788295257414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983062960337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020224957039e-1 5.101260194223e-1 4.504974011996e-1 7.366762329066e-1 4.551420150446e-1 4.939231051455e-1 1.715989007897e-1 4.954751180272e-1 4.664844973144e-2 3.385554638258e-2 4.149633529578e-3 3.586972416783e-2 4.707831828638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036873372509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035094548576e-1 5.027709404689e-1 4.643506177546e-1 8.022062703021e-1 4.604984442028e-1 4.665627294334e-1 1.771337059718e-1 4.990633388609e-1 4.666276873517e-2 2.543175268839e-2 7.066398433073e-3 3.392257017352e-2 4.769438062640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971594037900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839107646510e-1 5.199637757774e-1 4.483384263357e-1 7.165529552771e-1 4.357455937432e-1 5.004215888064e-1 1.853235355063e-1 5.143711678341e-1 4.658704673562e-2 3.455435215618e-2 4.391156887322e-3 3.381353150944e-2 4.762014267979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997045106152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783827502768e-1 5.176604040697e-1 4.444896145360e-1 7.498914350125e-1 4.413511990775e-1 5.008455184581e-1 1.832501582673e-1 5.178627995947e-1 4.694805496863e-2 3.171157682898e-2 2.262564144844e-3 3.371153605086e-2 4.867749486649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982683879870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893540334639e-1 5.153921966300e-1 4.543005479957e-1 7.540932292646e-1 4.497519671992e-1 4.894078651532e-1 1.653795360529e-1 5.019448231537e-1 4.512320505459e-2 3.176212258902e-2 2.031085307809e-3 3.743172039822e-2 4.671154760755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022191778026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056482439258e-1 4.975086232742e-1 4.623248228708e-1 7.982801065227e-1 4.499708635698e-1 4.700407967557e-1 1.747410972313e-1 5.034039926074e-1 4.534860742215e-2 2.869527591322e-2 2.995998727482e-3 3.464853322636e-2 4.858481597922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994125536363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804560507489e-1 5.156614003372e-1 4.355788113641e-1 7.684525496462e-1 4.643862130782e-1 5.162517976873e-1 1.762031440845e-1 4.791930535935e-1 4.976052851627e-2 3.128125268362e-2 3.126947744217e-3 2.944056839482e-2 4.433321848448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990431881794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726758043257e-1 5.219336367226e-1 4.388986936401e-1 7.540495797875e-1 4.535125476524e-1 5.088961381070e-1 1.762975221397e-1 5.019490735620e-1 4.785917116161e-2 3.171121921252e-2 2.875142106254e-3 3.235567387203e-2 4.741767950414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990433339771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801274081539e-1 5.201430526541e-1 4.459064223739e-1 7.320233051025e-1 4.468880140275e-1 5.117397107946e-1 1.770450053992e-1 5.074790063208e-1 4.831005190195e-2 3.468774982772e-2 2.808113431374e-3 3.602795244953e-2 4.724754733442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013655021668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808945131427e-1 5.262920583878e-1 5.132354753301e-1 7.303838648029e-1 4.499251476270e-1 4.552838293407e-1 1.803616405993e-1 5.207568888127e-1 4.571800845905e-2 2.003496560171e-2 6.231635323439e-3 3.552024333011e-2 4.901675091053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985916663150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057483880366e-1 5.085274068387e-1 4.517570528776e-1 7.473579554649e-1 4.464643722255e-1 4.939550792899e-1 1.700562508533e-1 4.963720393623e-1 4.862127250948e-2 3.333001327098e-2 5.004040408332e-3 3.297204733278e-2 4.575074467917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984548372435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911977076191e-1 5.135966682994e-1 4.368698274201e-1 7.522649543291e-1 4.522092036117e-1 5.046896428654e-1 1.667425259742e-1 5.044642545215e-1 4.622513956806e-2 3.279419283372e-2 2.431036159842e-3 3.292268108355e-2 4.814053814894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995034049026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789539003539e-1 5.167470501009e-1 4.430433318024e-1 7.355514753648e-1 4.513552537679e-1 5.052720030453e-1 1.889937493688e-1 5.080985895846e-1 4.843065100409e-2 3.387335068083e-2 3.235739126716e-3 3.296381719399e-2 4.851513763134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983901275450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939905282533e-1 5.140339575107e-1 4.513044354817e-1 7.225433446065e-1 4.439104187102e-1 5.138885027168e-1 1.854093272088e-1 4.912812169394e-1 5.066233730100e-2 3.837364443003e-2 3.582669351026e-3 3.102611334084e-2 4.389477960016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972553597216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659726851120e-1 5.328779299580e-1 4.233974852290e-1 6.960916119925e-1 4.254541550195e-1 5.135708419437e-1 1.979119766809e-1 5.381887649501e-1 4.833671635933e-2 3.726014330170e-2 7.549266724015e-3 3.640288330185e-2 4.953913664371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005585727215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899468017971e-1 5.132279763359e-1 4.458477044708e-1 7.564894777146e-1 4.535645604861e-1 5.068169908367e-1 1.752756366475e-1 4.975666044079e-1 4.788928606921e-2 3.626778664340e-2 2.907566079561e-3 3.331705097369e-2 4.646828475292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983574875902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891108319947e-1 5.135809041275e-1 4.339462089977e-1 7.710949583325e-1 4.478044476071e-1 5.082636514352e-1 1.642428888370e-1 4.942245733743e-1 4.768835815940e-2 3.471360781978e-2 2.053283450785e-3 3.105923775008e-2 4.579192401594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018557114255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.488566088624e-1 5.299682245136e-1 4.177992613929e-1 7.245240440155e-1 4.383681257795e-1 5.474073444404e-1 2.121094785586e-1 5.214235029359e-1 5.214399543280e-2 4.046278438368e-2 2.116358494025e-3 3.518893047552e-2 4.818845497053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997829902177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692182300331e-1 5.244765166530e-1 4.668936670217e-1 7.417570922940e-1 4.412886883918e-1 4.826465536522e-1 1.854431922414e-1 5.179604172924e-1 4.576536560341e-2 2.980362577845e-2 4.147598739876e-3 3.918914250981e-2 4.923981196570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000902755726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778423448247e-1 5.171673123518e-1 4.587588599322e-1 7.747476354489e-1 4.402267470665e-1 4.890479432124e-1 1.754872472481e-1 5.053465959826e-1 4.648853375760e-2 3.161123914697e-2 2.921355529203e-3 3.323297700750e-2 4.802396421783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991546246227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928056490595e-1 5.108726079964e-1 4.222160418886e-1 7.552817736635e-1 4.682680410651e-1 5.167999397048e-1 1.808750456712e-1 4.848430444510e-1 4.638130754299e-2 3.474717612601e-2 3.572543840817e-3 2.645858054825e-2 4.842449466870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053288178196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.478484484603e-1 5.456225905487e-1 4.243249873663e-1 6.351041751566e-1 3.905935636647e-1 5.194291766645e-1 2.995837496410e-1 4.937536750844e-1 5.430157471145e-2 6.228647123023e-2 6.562375597752e-2 5.903242538348e-2 5.578358430687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004428357061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141420967222e-1 5.074762292733e-1 4.765401699027e-1 7.482264027708e-1 4.448452840107e-1 4.664915993342e-1 1.697721200468e-1 5.117625334659e-1 4.677373731536e-2 2.690621353442e-2 4.925422341138e-3 3.761884433613e-2 4.894770400773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026152982392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010216093637e-1 5.086110068928e-1 5.285641162556e-1 7.865836286364e-1 4.448494894672e-1 4.129670278186e-1 1.659681751172e-1 5.166712205518e-1 4.362771995035e-2 2.402493809068e-2 4.865655027173e-3 3.834108925085e-2 5.005730596920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053921949782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.503907401223e-1 5.430894991345e-1 4.304531519718e-1 6.290120093797e-1 4.173617718709e-1 5.046422536393e-1 3.067389133484e-1 4.748163218659e-1 5.118006557052e-2 6.907163246020e-2 6.011076577908e-2 5.482632642584e-2 6.222849821313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022174170708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.108733480147e-1 5.029704737569e-1 4.557062724891e-1 7.666799338324e-1 5.073260129662e-1 4.954546609400e-1 1.758904005654e-1 4.544013725205e-1 4.679808228437e-2 3.229397379001e-2 5.722310288808e-3 2.369376012550e-2 4.436356913373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025856665764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915079764545e-1 5.122457269117e-1 4.774645120012e-1 7.647730663310e-1 4.813405189438e-1 4.931396126505e-1 1.839260333290e-1 4.625664751478e-1 4.790523923299e-2 3.286134039076e-2 6.968699117311e-3 2.648253790726e-2 4.467492734652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996172182412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787243449451e-1 5.180760270729e-1 4.393538413194e-1 7.520734856579e-1 4.565344603908e-1 5.087528866819e-1 1.810569512418e-1 4.964021868113e-1 4.676363072812e-2 3.424446210276e-2 2.860901094852e-3 3.340432849418e-2 4.792467587122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988186904244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766232711874e-1 5.205625261367e-1 4.393418662806e-1 7.332265610784e-1 4.393768004769e-1 5.094428245101e-1 1.891182993741e-1 5.138992454591e-1 4.631785698714e-2 3.367521068377e-2 4.418544309469e-3 3.345004156681e-2 4.873385619328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011557296234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837719000664e-1 5.199597001552e-1 4.668430877495e-1 7.598819196418e-1 4.688121021485e-1 5.031276662109e-1 1.695906522646e-1 4.750080801451e-1 4.945173161842e-2 3.550023991649e-2 4.832193211447e-3 2.897170201056e-2 4.580632109510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.886664527210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.100407012682e-1 5.997455497738e-1 4.274967464081e-1 5.512879459623e-1 3.833220624046e-1 5.501597051008e-1 2.197190694149e-1 5.301944355483e-1 5.301350058766e-2 3.952911720405e-2 2.764208478335e-2 4.440796457066e-2 5.010564418294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030902540130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053701481260e-1 5.758121657620e-1 3.919907438517e-1 5.973853861895e-1 3.985763891150e-1 5.043530698866e-1 3.130286850679e-1 5.411886473904e-1 6.066687956488e-2 5.863477960491e-2 6.555282603692e-2 6.634931848446e-2 5.199350104982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963833496296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285281281532e-1 5.694408203622e-1 4.055832247622e-1 5.889729357443e-1 4.206676760099e-1 4.945545548611e-1 2.639177504120e-1 5.339991981023e-1 5.218016767141e-2 4.652512974693e-2 5.566772210281e-2 5.655363844626e-2 4.724254992182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007273286042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831504131418e-1 5.128337797113e-1 4.560493487417e-1 7.718175454546e-1 4.447019328589e-1 5.065715485610e-1 1.769959500041e-1 4.887689278665e-1 4.986868692121e-2 3.659264598114e-2 3.943878559437e-3 3.105546106160e-2 4.492316717854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.876105610056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.289994406745e-1 5.946174563297e-1 4.434428844859e-1 5.319674801202e-1 4.034036673760e-1 5.237989136431e-1 2.212419280934e-1 5.172479559763e-1 4.965356685965e-2 3.844794598883e-2 3.063575901182e-2 4.289524538885e-2 4.975336610812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971896740620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843167079439e-1 6.242369015789e-1 4.108913546444e-1 5.991121077524e-1 4.804350376048e-1 5.686938392284e-1 1.901776961786e-1 4.924833683022e-1 5.083089926442e-2 5.809411241784e-2 2.930000825537e-2 3.187008867648e-2 5.145461877239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021608630993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713409131310e-1 5.119364646369e-1 4.378087094297e-1 7.678399277618e-1 4.328426035196e-1 5.003190398874e-1 2.091953311919e-1 5.232755190914e-1 4.530580634373e-2 2.993883194613e-2 3.562290454228e-3 3.802975824002e-2 5.021343535879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982165978952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679073746413e-1 5.264440095415e-1 4.365627025800e-1 7.226528399136e-1 4.348010333344e-1 5.176386889703e-1 1.839841797494e-1 5.207488589555e-1 4.809287443989e-2 3.440984566612e-2 2.413796819832e-3 3.847937650071e-2 4.803039783915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941433149547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606092989890e-1 5.738609921521e-1 4.438102092264e-1 6.240205502702e-1 4.931545712309e-1 5.066645406683e-1 1.767559983750e-1 4.654087800190e-1 4.529253553840e-2 4.303828188934e-2 2.967838817602e-2 2.954757952744e-2 4.959142348511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.114354170747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.220680618367e-1 5.619214646981e-1 3.939479381445e-1 6.084213366411e-1 4.082681752332e-1 5.294761222242e-1 3.414133508914e-1 4.727842810376e-1 6.386600935049e-2 9.361584089356e-2 8.742330382407e-2 7.392575316448e-2 5.722253280739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021364271020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901873550579e-1 5.186108921315e-1 5.184037204695e-1 7.550559437664e-1 4.401000988152e-1 4.498421859523e-1 1.791866276601e-1 5.188637357088e-1 4.456854391911e-2 1.815051042557e-2 6.200257364569e-3 3.454122998062e-2 4.765316976810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991914262521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941811121852e-1 5.126125552811e-1 4.600314092218e-1 7.388203440093e-1 4.483848431572e-1 4.950253538432e-1 1.755342805559e-1 5.007350593021e-1 4.815100596159e-2 3.339751564752e-2 3.322263415875e-3 3.442385370307e-2 4.729466623670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063845690108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.786697339773e-1 5.895974532665e-1 3.681956471941e-1 5.751699362296e-1 3.980977071156e-1 5.484152206389e-1 3.383339533905e-1 5.112075121732e-1 5.721968308543e-2 8.660672104473e-2 8.210600456197e-2 7.760967978659e-2 5.261643764308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016872053604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.250014485451e-1 5.035002256852e-1 4.626096207195e-1 7.505316162000e-1 4.913253469931e-1 4.989966628681e-1 1.664869411469e-1 4.593401588314e-1 4.838139811205e-2 2.885064116737e-2 7.732666854061e-3 2.698725384229e-2 4.712807263910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986846187842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064751048987e-1 5.067944435342e-1 4.568785809473e-1 7.510844817570e-1 4.459518803856e-1 4.971137175782e-1 1.725749031329e-1 4.872806783991e-1 4.899378208288e-2 3.409455523029e-2 3.313354853575e-3 3.134114086385e-2 4.494956417862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987464828113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662002442639e-1 5.235291931362e-1 4.263180655920e-1 7.474378306542e-1 4.392802774380e-1 5.231868609918e-1 1.830194585904e-1 5.120212646800e-1 4.855286751606e-2 3.494085336038e-2 1.829540138962e-3 3.423688287689e-2 4.691148887382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052595584120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757080814076e-1 5.182466344989e-1 4.745908766816e-1 7.800327759843e-1 4.829785320082e-1 5.032551734912e-1 1.822692263683e-1 4.668623365650e-1 5.228653099117e-2 3.120892878592e-2 8.829683738200e-3 2.971177909524e-2 4.661502450396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.909602925011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.290709206309e-1 5.820227851733e-1 3.916238992214e-1 5.732466123705e-1 4.462615683540e-1 5.500708827567e-1 2.172319411929e-1 5.086569189789e-1 4.697426428888e-2 4.832492959571e-2 3.454762749066e-2 3.138571040913e-2 5.018486454775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020389015316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856410197665e-1 5.093301938839e-1 4.394902353067e-1 7.774816444353e-1 4.564990433399e-1 4.997766218095e-1 1.844913373144e-1 5.019798009962e-1 4.728942080760e-2 3.152616440463e-2 3.393121283971e-3 3.453491560906e-2 4.895549635881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999397444508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889440244304e-1 5.136491824398e-1 4.542289603228e-1 7.465498092601e-1 4.337934275575e-1 5.149130183977e-1 1.775271029581e-1 5.040552520768e-1 4.877530417343e-2 3.657587576857e-2 3.832829318532e-3 3.005050025847e-2 4.650215754549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008968820785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833423327645e-1 5.176111569711e-1 4.598214615934e-1 7.343538543120e-1 4.549941202760e-1 5.137843720513e-1 1.903969483390e-1 4.899171787259e-1 4.831454629160e-2 3.576886453849e-2 6.498173560901e-3 2.725706081770e-2 4.690875054265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993621744138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865718479179e-1 5.874158055108e-1 3.743141459876e-1 5.703127992632e-1 3.879907185559e-1 5.184966573371e-1 3.049574608913e-1 5.685876280163e-1 5.391758670829e-2 5.299852993475e-2 6.916555375503e-2 6.828598617353e-2 5.060702408593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982299446134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954263941653e-1 5.818237658850e-1 3.732378908404e-1 5.992368529954e-1 4.007353137609e-1 5.123477488097e-1 2.876742734633e-1 5.530457850737e-1 5.614830557072e-2 5.702853501909e-2 5.628068580006e-2 5.949276761303e-2 4.982112713689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016642658811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789029427157e-1 5.174433881776e-1 4.588917198767e-1 7.588080288345e-1 4.598249793704e-1 5.127232618147e-1 1.820456521473e-1 4.838850236869e-1 4.977610833949e-2 3.525086085996e-2 4.773325997390e-3 2.875621769567e-2 4.556114929498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017425144965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170672383246e-1 5.051071738458e-1 5.254629458039e-1 7.684699070066e-1 4.754518938994e-1 4.275872325541e-1 1.592812346052e-1 4.864294107676e-1 4.325864956696e-2 2.179008053784e-2 6.252965212403e-3 3.399978344588e-2 4.726662939526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997904980502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724579077741e-1 5.222669154340e-1 4.386479773324e-1 7.606508993056e-1 4.707118213938e-1 5.092693558523e-1 1.743566757860e-1 4.820230542317e-1 4.808798996186e-2 3.540712234015e-2 2.951041526383e-3 3.345207985807e-2 4.762213970615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989026036173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620582626853e-1 5.266863111106e-1 4.323669064170e-1 7.242896596564e-1 4.325044793743e-1 5.163143302103e-1 1.992241434820e-1 5.260581187815e-1 4.645033754946e-2 3.376609218354e-2 3.690395333831e-3 3.611548254107e-2 4.950151684742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990835388133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754105893312e-1 5.186923368909e-1 4.441240469918e-1 7.580215925173e-1 4.327276194075e-1 5.066983772930e-1 1.814905810612e-1 5.132019426118e-1 4.731041069932e-2 3.018863302058e-2 2.733913347991e-3 3.314699960810e-2 4.708834535215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989665014975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032675852203e-1 5.078604156632e-1 4.543210673202e-1 7.664320073063e-1 4.550532197400e-1 4.925070634617e-1 1.620849224744e-1 4.879274845484e-1 4.709938551923e-2 3.240977154906e-2 2.516450979487e-3 3.184488895370e-2 4.634075223897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988965324502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886220550008e-1 5.143673032295e-1 4.364071770217e-1 7.451891512968e-1 4.579260840525e-1 5.113898460540e-1 1.805981809367e-1 4.905341199584e-1 4.853128058353e-2 3.401516061745e-2 4.214370993423e-3 3.125491434060e-2 4.591568041624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992030394232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.590085435744e-1 5.276980804590e-1 4.399477467570e-1 7.342619352101e-1 4.321772692197e-1 5.180384023976e-1 1.887206595013e-1 5.241764431062e-1 4.776794255922e-2 3.371676208300e-2 2.502751649567e-3 3.511841118325e-2 4.889544653204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987438723691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.622028280023e-1 5.277123251789e-1 4.401566394878e-1 7.353742548055e-1 4.351963501589e-1 5.153657406574e-1 1.852444947862e-1 5.192998209652e-1 4.769947253351e-2 3.479759831562e-2 2.519100404581e-3 3.413960713484e-2 4.773049126044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004543698430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599385489494e-1 5.232565707738e-1 4.466003985434e-1 7.467428803292e-1 4.196894627701e-1 5.165005224073e-1 1.978552922432e-1 5.251230203032e-1 4.916924768477e-2 3.491099702259e-2 2.947947930788e-3 3.416122372044e-2 4.764758575216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993504194455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.597368884369e-1 5.266429005662e-1 4.355888787436e-1 7.453265425659e-1 4.259901669018e-1 5.198902168483e-1 1.908342425122e-1 5.216390396756e-1 4.818040745714e-2 3.515803194261e-2 2.413398072126e-3 3.509643271817e-2 4.700704801459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996431104476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966375423670e-1 5.151322735796e-1 4.470073891845e-1 7.256084837734e-1 4.451100634735e-1 5.169167217511e-1 1.913214320315e-1 4.950621404959e-1 4.658099850309e-2 3.471510696083e-2 8.764973831164e-3 2.747319366947e-2 4.610078485520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979518995800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.399614781568e-1 6.184779642178e-1 3.623354900302e-1 5.560264144301e-1 3.682518572890e-1 5.506060287009e-1 3.133288635018e-1 5.674168069270e-1 5.708056775431e-2 6.503956704453e-2 6.496874668383e-2 6.580424604126e-2 5.022096502224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002477507454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697521388418e-1 5.271264196318e-1 4.204831738871e-1 7.195991457336e-1 4.172593415764e-1 5.386716522387e-1 2.024424904163e-1 5.265805515479e-1 4.870954957419e-2 4.235661542730e-2 7.446011279334e-3 3.377550505676e-2 4.827491224291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955516788221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.507490762198e-1 5.583686184961e-1 4.230319862417e-1 6.534512766303e-1 4.045805554203e-1 5.176816384621e-1 1.947534674798e-1 5.585057821773e-1 4.780736036769e-2 3.817807763488e-2 1.645987986962e-2 4.234902308246e-2 4.960004613847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.909933381032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.076040132247e-1 6.021889475517e-1 4.231126518421e-1 6.045602096941e-1 3.974568226891e-1 5.339324663033e-1 1.984143267952e-1 5.367424813749e-1 4.993845371264e-2 4.028156713334e-2 2.634322808885e-2 4.026708232028e-2 4.909113030165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973681638746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.583335189515e-1 5.498610789078e-1 4.228037672062e-1 6.781338710536e-1 4.425602058006e-1 5.371834678721e-1 1.988505186713e-1 4.999131955939e-1 4.836908339779e-2 4.326912388304e-2 1.535634896392e-2 3.145794950353e-2 4.758950894080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986482700536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614672629840e-1 5.261931587513e-1 4.319196343550e-1 7.427290359790e-1 4.290753630802e-1 5.184199596560e-1 1.895787531605e-1 5.239993430610e-1 4.771280915562e-2 3.064208863949e-2 2.460290919009e-3 3.387908256484e-2 4.840591823015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967743152090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626892301979e-1 5.333778865834e-1 4.277935626368e-1 6.798757287170e-1 4.081649630557e-1 5.281268639514e-1 2.064412699944e-1 5.433092050879e-1 4.773011541072e-2 3.588565092328e-2 7.338740821056e-3 3.802777625977e-2 4.898215845081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002032412230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787209602701e-1 5.207806669368e-1 4.403395777929e-1 7.478340020244e-1 4.435105244195e-1 5.108383949158e-1 1.873502798454e-1 5.040413726610e-1 4.797366176080e-2 3.100933092922e-2 7.102949198294e-3 3.581520605889e-2 4.671548541669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993067027068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863299014850e-1 5.174102534822e-1 4.556905066241e-1 7.533313561811e-1 4.505330513655e-1 4.930550205388e-1 1.733281896962e-1 5.010490442789e-1 4.596118634812e-2 3.212741209545e-2 3.499549649995e-3 3.333662486361e-2 4.741493045900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982368418770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905426131361e-1 5.132895577230e-1 4.473333161212e-1 7.568948282814e-1 4.415085422539e-1 5.018180603097e-1 1.698748937435e-1 5.017356500250e-1 4.727685260125e-2 3.181103479953e-2 2.645037655265e-3 3.122366543458e-2 4.641436668546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990109076027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846123731694e-1 5.168943997835e-1 4.578335573175e-1 7.661290465006e-1 4.543723652843e-1 4.943595208927e-1 1.690696700357e-1 4.890758610165e-1 4.700214945337e-2 3.075035673870e-2 3.246048140201e-3 3.133558546012e-2 4.542814223475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978767341567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860328142560e-1 5.182509571129e-1 4.431524341231e-1 7.166206205918e-1 4.342612645302e-1 5.088936953031e-1 1.908323097574e-1 5.141176269552e-1 4.718022294102e-2 3.341808772606e-2 5.647070029948e-3 3.370947535793e-2 4.665076288268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997404555126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854571667449e-1 5.166163847727e-1 4.363329467763e-1 7.440772861759e-1 4.364082493887e-1 5.079483304555e-1 1.883657612887e-1 5.144241673483e-1 4.738764538172e-2 3.224594258617e-2 6.981790801829e-3 3.421524712264e-2 4.694363628299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987026477454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872345220123e-1 5.210949624173e-1 4.231531011699e-1 7.298621249289e-1 4.343834644019e-1 5.284222716581e-1 1.838149631831e-1 5.074312097649e-1 4.762111268693e-2 3.801265305961e-2 7.914950318356e-3 3.093080785642e-2 4.715033399661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983928315581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813472523412e-1 5.232983980824e-1 4.347137006502e-1 7.114320509647e-1 4.327088966193e-1 5.215463442689e-1 1.861325481016e-1 5.205295861262e-1 4.811858087866e-2 3.412876085797e-2 6.102290392241e-3 3.624987977707e-2 4.762002652041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987542070148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884815770536e-1 5.181217090517e-1 4.403795731994e-1 7.376412359109e-1 4.332109838752e-1 5.106148499341e-1 1.818109819291e-1 5.099978834588e-1 4.762726755607e-2 3.119672596073e-2 5.890300210085e-3 3.545645827965e-2 4.711252372877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952420314666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.535583521340e-1 5.492001056316e-1 4.167219772838e-1 6.633408344772e-1 4.238475476753e-1 5.394348766110e-1 1.961311746953e-1 5.274037779679e-1 4.812875699542e-2 3.969106220127e-2 1.282417501450e-2 3.387339885112e-2 4.826427512740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005364302866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532780594460e-1 5.268131978968e-1 4.282739243867e-1 7.427392896208e-1 4.312889575363e-1 5.296126621553e-1 2.029544423077e-1 5.230379332471e-1 4.958622292521e-2 3.547247249462e-2 2.393471030307e-3 3.221237161292e-2 4.770129820648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945918430738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.441809242128e-1 5.541688087173e-1 4.112640654093e-1 6.584915638312e-1 4.052084573405e-1 5.348509936148e-1 2.060455930787e-1 5.473042010716e-1 4.768331454452e-2 3.668776343578e-2 1.361005940318e-2 3.761620554921e-2 4.880648052882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981128236930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599828917834e-1 5.464760869690e-1 4.412712403974e-1 7.079960802809e-1 4.293661594783e-1 5.116755024571e-1 1.870192477630e-1 5.184221015129e-1 4.823232603297e-2 3.327332563396e-2 1.316665345903e-2 3.729027520806e-2 4.695634595449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007593000915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858402810965e-1 5.168389187154e-1 4.339533713339e-1 7.455628789388e-1 4.421389347209e-1 5.049690605530e-1 1.950780282827e-1 5.140611010157e-1 4.692102429304e-2 3.243694710512e-2 9.284794580130e-3 3.286566596511e-2 4.764199431428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000909247494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647111484374e-1 5.232746894828e-1 4.345199281137e-1 7.474049642229e-1 4.295001604566e-1 5.261137481678e-1 1.910060861507e-1 5.167937642580e-1 4.949602581874e-2 3.679561773215e-2 2.574220130647e-3 3.145905268311e-2 4.725984183905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988252817002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780835105773e-1 5.212120885968e-1 4.434769627657e-1 7.593820039567e-1 4.550800138022e-1 5.074002824621e-1 1.719932167240e-1 4.894257870617e-1 4.778256981880e-2 3.304372393926e-2 3.442575636490e-3 3.340376290751e-2 4.452631875293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971416107323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795854887197e-1 5.234622788171e-1 4.299045438562e-1 7.043722800719e-1 4.353940072920e-1 5.235092519798e-1 1.906299151525e-1 5.141309013809e-1 4.782287907093e-2 3.533798590214e-2 5.898309516854e-3 3.530168725615e-2 4.606657830716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003526046907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626263357596e-1 5.248041032814e-1 4.418920720812e-1 7.498875542000e-1 4.450163584470e-1 5.101026856071e-1 1.948666523507e-1 5.094561341997e-1 4.746423792924e-2 3.409839719678e-2 3.554768331915e-3 3.229813330834e-2 4.745861421444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966975862776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.524925569432e-1 5.501545578423e-1 4.127690651760e-1 6.836757648240e-1 4.162097909295e-1 5.396355279888e-1 1.941666062397e-1 5.349534001042e-1 4.785476015606e-2 3.897998885730e-2 1.226244886336e-2 3.460365537839e-2 4.921773947325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951489766992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.447287803953e-1 5.564630961076e-1 4.192756542424e-1 6.638901075381e-1 3.975717874227e-1 5.296984786498e-1 2.011165845190e-1 5.532300778460e-1 4.762494988815e-2 3.438442521380e-2 1.480658433847e-2 3.903154550627e-2 4.966769532463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981525589061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823997045701e-1 5.298336505229e-1 4.325484285605e-1 7.063494260933e-1 4.202081695907e-1 5.164017776149e-1 1.861737266417e-1 5.307310307027e-1 4.759701735603e-2 3.312078909585e-2 1.091748034709e-2 3.717691254758e-2 4.806747541781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973280795599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935094868579e-1 5.239287201065e-1 4.384933756916e-1 7.108774050702e-1 4.494556457255e-1 5.126850915100e-1 1.745296147817e-1 4.985002524443e-1 4.783247711212e-2 3.717571146162e-2 9.343160232553e-3 3.008748681676e-2 4.686236778834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992805296642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.496923722721e-1 5.304292489338e-1 4.277102235516e-1 7.332031135691e-1 4.194079366522e-1 5.208765593641e-1 2.038494293877e-1 5.408376975726e-1 4.670847293399e-2 3.171938621577e-2 2.512817177220e-3 3.614942585032e-2 4.970861316106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984118064716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.581279308268e-1 5.337661223182e-1 4.283103495083e-1 6.933817186080e-1 3.957121854743e-1 5.277142614404e-1 2.142970769134e-1 5.542779181171e-1 4.788313592367e-2 3.211593555016e-2 9.379923019178e-3 3.971195076023e-2 4.943955625637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983542234693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958257931162e-1 5.177568230494e-1 4.442049148559e-1 7.258565764157e-1 4.341160885650e-1 5.104516837329e-1 1.780113037995e-1 5.081631636116e-1 4.883031938242e-2 3.198598021030e-2 6.794226421872e-3 3.508489580370e-2 4.646046572805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006893540565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784763167404e-1 5.172244516190e-1 4.515254124311e-1 7.715961243611e-1 4.688567009372e-1 4.871916708032e-1 1.767318161774e-1 4.930727499324e-1 4.460678854952e-2 3.063431019408e-2 3.897270399569e-3 3.363657337789e-2 4.944335504167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911819152525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.191436609343e-1 5.921045068071e-1 4.300334668824e-1 5.714226850280e-1 4.032591154301e-1 5.060484457265e-1 2.212363909640e-1 5.518840400884e-1 4.908151655657e-2 3.817600577888e-2 3.676733096378e-2 4.555318693237e-2 4.710880043305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008349079752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910218352104e-1 5.128539075178e-1 4.528353281529e-1 7.539280464014e-1 4.548771610300e-1 5.103065321428e-1 1.798215712736e-1 4.862825070052e-1 4.898830342649e-2 3.569312104503e-2 5.771888487598e-3 2.944679619076e-2 4.652208186800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997504571351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763175227766e-1 5.179575117230e-1 4.369308670941e-1 7.528331161843e-1 4.483904348564e-1 5.176562758240e-1 1.827088204522e-1 5.018898526670e-1 4.776631432866e-2 3.450109774187e-2 2.585869818251e-3 3.083103767742e-2 4.713585020670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985781063374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875405577618e-1 5.167920717551e-1 4.518092824605e-1 7.481189685134e-1 4.450999992523e-1 5.042016576467e-1 1.676092142832e-1 5.003827927167e-1 4.908490074545e-2 3.416251223136e-2 2.088269015411e-3 3.297355818555e-2 4.591727880691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005241845661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785664171748e-1 5.150515365388e-1 4.359525763375e-1 7.663417297111e-1 4.547456969030e-1 5.129923664339e-1 1.869358207074e-1 4.934680502428e-1 4.801473715696e-2 3.242923310918e-2 3.192675157085e-3 3.196786800382e-2 4.558313818499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008849080606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853723701558e-1 5.125893134735e-1 4.436583974398e-1 7.519536145421e-1 4.482533288803e-1 5.208568627929e-1 1.850657295370e-1 4.923555608021e-1 5.043869452113e-2 3.805289398132e-2 3.950643480695e-3 3.115477568692e-2 4.514689531232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998358211195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702563207096e-1 5.214243509883e-1 4.423446504058e-1 7.519550107560e-1 4.423299455508e-1 5.174978528414e-1 1.819970809125e-1 5.046489713763e-1 4.926558526698e-2 3.638008474375e-2 2.119359055662e-3 3.222485157811e-2 4.591414700994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989138858032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773058140746e-1 5.203316885508e-1 4.445711112586e-1 7.351292181305e-1 4.448524666578e-1 5.124580628596e-1 1.860003961967e-1 5.045145969572e-1 4.799082878098e-2 3.375817852429e-2 4.035021828240e-3 3.181984558033e-2 4.637162863233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993620630931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869738610393e-1 5.182362821490e-1 4.387373117819e-1 7.291711426718e-1 4.359401605627e-1 5.077466800568e-1 1.924221500097e-1 5.136490309605e-1 4.699892860942e-2 3.143411214687e-2 8.977090366818e-3 3.582543339518e-2 4.750844718113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984910269860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735225667160e-1 5.213223490769e-1 4.353785908058e-1 7.333663734956e-1 4.384629985664e-1 5.125472246022e-1 1.871260809376e-1 5.183628364961e-1 4.675006676283e-2 3.187269077931e-2 3.169579576699e-3 3.515699305920e-2 4.787191898532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983768603920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778992227779e-1 5.222827280453e-1 4.417341784528e-1 7.434576815366e-1 4.497269099198e-1 5.070667869311e-1 1.748481837202e-1 5.040713372339e-1 4.714044856517e-2 3.295720667977e-2 2.852441522233e-3 3.223887309508e-2 4.749260544062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985056905584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662795481688e-1 5.246729576340e-1 4.312255663865e-1 7.425616462771e-1 4.353533069363e-1 5.203898162357e-1 1.865964569651e-1 5.150782822039e-1 4.827018132356e-2 3.314981874233e-2 2.200823435814e-3 3.229268156882e-2 4.698581970595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931832327460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306720932012e-1 5.757078322010e-1 4.225978505834e-1 6.347765510507e-1 4.085584785963e-1 5.351247836103e-1 1.989307455826e-1 5.359895546214e-1 4.867037784349e-2 3.619957379860e-2 1.812443169464e-2 3.879886975125e-2 4.768118492479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924716872439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.252879978900e-1 5.817979782027e-1 4.062194731434e-1 6.403231586477e-1 4.283464899616e-1 5.427434286900e-1 1.951125346805e-1 5.144809805189e-1 4.842883920165e-2 4.024736002727e-2 1.980384976804e-2 3.536930299657e-2 4.655547871111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004136674069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817595802797e-1 5.162380838354e-1 4.388993693957e-1 7.497143624673e-1 4.436916043599e-1 5.099453790326e-1 1.845863521774e-1 5.148647725946e-1 4.707707409557e-2 3.150899373720e-2 3.111670515529e-3 3.362640844291e-2 4.911302313542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981540246928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819600119062e-1 5.194251853668e-1 4.452193840738e-1 7.443481673624e-1 4.409569502976e-1 5.101233614581e-1 1.734792660409e-1 5.040422442499e-1 4.871667007683e-2 3.296449422016e-2 2.350752153192e-3 3.186441610771e-2 4.608934361448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990785355019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728763829660e-1 5.205724015262e-1 4.265186826866e-1 7.541766835150e-1 4.488869691940e-1 5.259276397534e-1 1.849509517979e-1 4.962452236350e-1 4.947448325272e-2 3.186765670642e-2 3.174241382368e-3 3.132052698144e-2 4.479351162190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999526810585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806380437683e-1 5.171123957414e-1 4.335406816971e-1 7.477038224114e-1 4.526421787213e-1 5.202169829239e-1 1.856168846135e-1 4.985940997581e-1 4.868896308302e-2 3.280389641604e-2 3.510162085888e-3 3.205246332506e-2 4.640623603991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985271571443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707842533763e-1 5.258087440892e-1 4.413389668007e-1 7.314658989951e-1 4.406474479822e-1 5.161887322562e-1 1.813408300572e-1 5.120376071486e-1 4.810548450818e-2 3.472175731872e-2 2.621173352263e-3 3.336265638451e-2 4.684801917409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991838127375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.664947263493e-1 5.241822605922e-1 4.446227813327e-1 7.216454156720e-1 4.367019310594e-1 5.156831217867e-1 2.006669092447e-1 5.162914701490e-1 4.793803195435e-2 3.344824986508e-2 4.075341546799e-3 3.234689133508e-2 4.774099648798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911989374084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.078322085299e-1 5.927627100517e-1 4.127084962861e-1 6.090459640532e-1 4.022727338444e-1 5.421978095992e-1 2.085633977556e-1 5.400403092113e-1 4.878222752004e-2 3.757725574249e-2 2.305585503846e-2 3.949483405998e-2 4.765557239198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990497484062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870694529307e-1 5.168823339397e-1 4.354555085971e-1 7.346821585379e-1 4.426284028604e-1 5.198126341979e-1 1.792403158807e-1 5.076058484478e-1 4.879841641810e-2 3.448570787037e-2 4.227964729070e-3 3.281956831118e-2 4.678917134071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985825290952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697836747437e-1 5.244970576281e-1 4.347086745306e-1 7.383110398615e-1 4.428478496855e-1 5.178744785493e-1 1.841118319512e-1 5.096629375175e-1 4.795435687267e-2 3.240080558603e-2 2.809692493510e-3 3.365486925463e-2 4.720802227757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982669018276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743982081961e-1 5.226106161528e-1 4.441296447703e-1 7.390298125495e-1 4.407108107673e-1 5.105459380539e-1 1.814370043018e-1 5.073967012240e-1 4.821632486563e-2 3.344326897852e-2 2.540230268361e-3 3.196294874327e-2 4.624750940478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996947596966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811710710951e-1 5.183925537572e-1 4.400776196745e-1 7.297781223818e-1 4.329555713012e-1 5.143712261030e-1 1.964273365042e-1 5.130779171423e-1 4.781974203872e-2 3.446901859196e-2 6.996206999928e-3 3.434736167029e-2 4.706384970634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940070706984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.397195191233e-1 5.700934675388e-1 4.135218437492e-1 6.553262917467e-1 4.300946003284e-1 5.347868261542e-1 1.894791373858e-1 5.208853338567e-1 4.725062129754e-2 3.822759918011e-2 1.720760421975e-2 3.558010083600e-2 4.789776156746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002030444562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812686527806e-1 5.168756230604e-1 4.389524791924e-1 7.521601933613e-1 4.455161063443e-1 5.061409986405e-1 1.830433295862e-1 5.150237957419e-1 4.640652295837e-2 3.064620312220e-2 2.924115591767e-3 3.394451816600e-2 4.912790601594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986530751325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761248912156e-1 5.209194349627e-1 4.524537473702e-1 7.501602200467e-1 4.408839730254e-1 4.987429730802e-1 1.769530323665e-1 5.062763140470e-1 4.717291645109e-2 3.290437983784e-2 2.736412756653e-3 3.393919120584e-2 4.726326495913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993975954767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921841249994e-1 5.110196930693e-1 4.436331392949e-1 7.663281000916e-1 4.575939297180e-1 5.053097153225e-1 1.727468179259e-1 4.881360631076e-1 4.761499872315e-2 2.962211196944e-2 2.862142541810e-3 3.071983686434e-2 4.620528113896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985684216853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958797686320e-1 5.117015102610e-1 4.463160023779e-1 7.577419149482e-1 4.563276279344e-1 4.946899504073e-1 1.675516529012e-1 4.968656994868e-1 4.573849942409e-2 3.041139384107e-2 3.033633525272e-3 3.276168895154e-2 4.666487416236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994407709458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835796896463e-1 5.161412267926e-1 4.621639011290e-1 7.618577315569e-1 4.424726363943e-1 4.861840295256e-1 1.751474508421e-1 5.043854277107e-1 4.670529334629e-2 3.234916601757e-2 2.827494583043e-3 3.400048092885e-2 4.659318098441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016201967289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659528023530e-1 5.239201675507e-1 4.552534561592e-1 7.355786899940e-1 4.437542266879e-1 5.056102529657e-1 1.895495230378e-1 5.285341833549e-1 4.732682474831e-2 2.893799180790e-2 3.624107034311e-3 3.789764045945e-2 5.026210113593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985450516849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041654258833e-1 5.094413191913e-1 4.522296288353e-1 7.479817386598e-1 4.716825004629e-1 4.887795479806e-1 1.674915308169e-1 4.833291821187e-1 4.526918886097e-2 3.261113523963e-2 3.999741401604e-3 3.167478936461e-2 4.679478803350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986148007277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882511918293e-1 5.162950468910e-1 4.427213746746e-1 7.473136395281e-1 4.611281118862e-1 5.082813816794e-1 1.706460086280e-1 4.905165158427e-1 4.825432698941e-2 3.248448426996e-2 3.115221699131e-3 3.150165781736e-2 4.563904554224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994610929044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762509015295e-1 5.186577020034e-1 4.432768358803e-1 7.543474316729e-1 4.406954894139e-1 5.068740199218e-1 1.794239033854e-1 5.105917913529e-1 4.737166623921e-2 3.252981195093e-2 1.805131004620e-3 3.461671343036e-2 4.816953125845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987546171623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876367561767e-1 5.156603369781e-1 4.352703638360e-1 7.610218954288e-1 4.503005344169e-1 5.084521874978e-1 1.684440627468e-1 4.993324565486e-1 4.734011846755e-2 3.320795113090e-2 2.080324469566e-3 3.225765530323e-2 4.654152862185e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.098331487784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.456776337790e0 2.718318752312e-1 1.368377495101e0 1.115871755871e0 1.881704653809e0 2.755644709028e-2 3.133459905757e-2 -9.177676817072e-2 3.882511265763e-3 1.339750024767e-2 9.523404417751e-3 7.721044376294e-3 2.130631697433e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.244266040684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.970318836978e0 -2.080521231724e-2 1.778859322505e0 1.172770273687e0 1.687807327382e0 -1.529781669166e-1 -6.361997188802e-2 -1.376457503484e-1 4.647975579521e-4 2.453530477557e-3 3.077530761335e-3 2.834898960602e-3 7.286238447872e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.238320834470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.962863338987e0 -1.563462589542e-2 1.758931962327e0 1.174542858641e0 1.691006074195e0 -1.477063656889e-1 -6.122156214414e-2 -1.344333408134e-1 5.641798837737e-4 2.563997225897e-3 3.421925970424e-3 2.755847722754e-3 6.665440586552e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.232670345250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.851855872248e0 5.552126513457e-2 1.633409305957e0 1.275708979930e0 1.686592257480e0 -1.042283626470e-1 -7.073222419050e-2 -1.142249792969e-1 1.781213130709e-3 6.012167141540e-3 4.212027636580e-3 5.437063707304e-3 1.325759018876e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.225069374181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.989052701910e0 -2.981518623401e-2 1.557881062299e0 1.397662424272e0 1.644497843689e0 -1.226388582780e-1 -8.370550282343e-2 -1.344647283163e-1 5.094363241863e-4 2.530889724688e-3 9.402514159467e-4 2.119671013210e-3 4.993691846521e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.236148277860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.966150750915e0 -1.577190130369e-2 1.556049993112e0 1.439696602298e0 1.634584187949e0 -1.254234335227e-1 -9.451925266678e-2 -1.326237365493e-1 5.746800798090e-4 3.105794231229e-3 9.651758093989e-4 2.750856675490e-3 6.085608318847e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947325723015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173410003143e0 4.246941389193e-1 1.122403682402e0 1.134892583818e0 1.822479553151e0 1.684471637774e-1 8.960288733172e-2 -3.907593589568e-2 5.500259158616e-3 1.743334130527e-2 1.328704756354e-2 9.932113286723e-3 4.318885054072e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969852513313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.169835450903e0 4.115804451611e-1 1.633798095916e0 1.168927653045e0 1.343829417086e0 -7.233120568992e-3 1.040667396348e-1 9.675698529324e-2 3.968203622525e-3 1.255924653999e-2 1.232152050415e-2 1.445742189695e-2 4.984454278351e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.957579511310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172875983270e0 4.246892525079e-1 1.145893818431e0 1.129966280084e0 1.831299738071e0 1.658618229084e-1 8.601505651526e-2 -4.933026701196e-2 5.443128645102e-3 1.737155463536e-2 1.349841163396e-2 9.939665778862e-3 4.055065841277e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.156597808749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.655616669417e0 1.710033925428e-1 1.788369672136e0 1.286757248510e0 1.359090803008e0 -7.979682710661e-2 -5.012955394090e-2 -8.339500808929e-3 3.297093007741e-3 7.465556728324e-3 6.598882366656e-3 1.358267259182e-2 3.081700296649e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006810837651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243332632284e0 3.775116313454e-1 1.652304513143e0 1.157984206894e0 1.422103553631e0 -2.836219134720e-2 8.297219705022e-2 5.504492124752e-2 3.269881667017e-3 1.201994131728e-2 1.075221542187e-2 1.377229059672e-2 4.105044400774e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.791569451289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.236676356612e-1 5.536877488792e-1 1.473488438492e0 1.136351099556e0 1.110245313811e0 1.176645216532e-1 1.528318146641e-1 2.558085391152e-1 7.487031050344e-3 1.461445001737e-2 1.991253653473e-2 1.764523226913e-2 8.165089585873e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.057605615319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.359621436724e0 3.226930624451e-1 1.768630551233e0 1.073709742216e0 1.452598237426e0 -5.457467044841e-2 5.983469882159e-2 3.593201507120e-2 3.196325554254e-3 9.841659792956e-3 8.979548631511e-3 1.336184968883e-2 3.781158162635e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.023358571504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.297741323141e0 3.573708364240e-1 1.747322002608e0 1.128023769675e0 1.351878727924e0 -3.427516323951e-2 6.139650068634e-2 6.963897914981e-2 3.676829588758e-3 1.010418333994e-2 1.179846911038e-2 1.457585591933e-2 4.106257177427e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.149514831573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.480377565563e0 2.480593648411e-1 1.668969080774e0 1.259030078866e0 1.588915413744e0 -6.075416149513e-2 2.158769224485e-3 -7.106642295132e-2 2.718724008331e-3 8.286442163772e-3 8.985140442746e-3 1.084656226707e-2 2.988274125667e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.175741086156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.531666826062e0 2.207562044144e-1 1.492052380996e0 1.191739644251e0 1.857648645307e0 -3.264902294251e-2 -3.271746756605e-3 -1.155010590415e-1 3.510089666922e-3 1.169831033174e-2 9.017809315746e-3 6.909274100497e-3 2.163730451562e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243906408964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.654242911131e0 1.516685712003e-1 1.648928818024e0 1.311687653484e0 1.697419836689e0 -1.015566185376e-1 -3.277932946305e-2 -1.112382892211e-1 2.314457715189e-3 7.984772500782e-3 7.102114813417e-3 6.430942524725e-3 1.700568104080e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.894141913196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.078341528013e0 4.733145794730e-1 1.582016551855e0 1.148860225827e0 1.215469040144e0 5.452323706090e-2 1.047991815999e-1 1.771950328223e-1 6.131773744346e-3 1.244679853111e-2 1.802594830200e-2 1.626183182988e-2 6.756183992722e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.705137105043e-2" y3="-2.802155115050e-2" z3="7.355949485870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.165474965745e0" y3="6.346844004742e-1" z3="6.997081668319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194969045313e0" y3="2.119222129726e0" z3="-4.374124262630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.608600000531e-2" y3="2.828397447285e0" z3="2.619365074260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.576727482667e0" y3="-5.705411663650e-2" z3="2.651867726372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.386113925820e0" y3="6.964245611942e-1" z3="3.403035192334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272242854482e0" y3="2.151579729155e0" z3="2.423782949518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.539254257019e0" y3="2.823924426188e0" z3="2.593515025919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.979433341548e0" y3="-1.490329951262e-2" z3="2.379092806226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.770207678560e0" y3="6.700271184301e-1" z3="2.201070817120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709390788608e0" y3="2.109088981881e0" z3="3.105674921332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902642716618e0" y3="2.807633568671e0" z3="1.961534945148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390000259426e0" y3="-1.822870008193e-2" z3="3.187339895800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206244917490e0" y3="6.604105826825e-1" z3="7.694662960189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213923878752e0" y3="2.096864459225e0" z3="-6.825203432260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.438476493656e0" y3="2.828119941226e0" z3="3.359324260911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884404424226e0" y3="-8.592389296319e-2" z3="2.650580598657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.700013827590e0" y3="7.079663204105e-1" z3="-4.797327050349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586420849639e0" y3="2.145948455463e0" z3="3.409948962198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851252946503e0" y3="2.810362147053e0" z3="1.977789347282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230790205993e1" y3="-1.912503740975e-2" z3="5.537297486896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108616665875e1" y3="6.466543793954e-1" z3="2.347166948662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107795672556e1" y3="2.100590252263e0" z3="3.495497848584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223432288952e1" y3="2.813546817505e0" z3="3.445121841773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468751566590e1" y3="1.134405892299e-2" z3="5.229701766726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352051215081e1" y3="6.986481120437e-1" z3="8.852378326773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351324944628e1" y3="2.194642491425e0" z3="-4.375342094101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481534952135e1" y3="2.864382674926e0" z3="2.551452632712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729760089264e1" y3="-1.186003830680e-2" z3="-9.406067096460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591078702326e1" y3="7.899506172535e-1" z3="-8.758970017529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597341932120e1" y3="2.182277517067e0" z3="3.491619467856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719976257975e1" y3="2.897549241960e0" z3="2.356704348227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972395431101e1" y3="5.130541191392e-2" z3="4.199923310475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848505137705e1" y3="7.746297746762e-1" z3="1.873202196907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837486527511e1" y3="2.144493488125e0" z3="3.017438201259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966915544223e1" y3="2.798807363662e0" z3="3.700623945559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.348252152761e-2" y3="4.225913082435e0" z3="1.105213123111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213839153230e0" y3="4.968259763658e0" z3="1.107920446379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221721589436e0" y3="6.429849938553e0" z3="1.255913072259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.086283413157e-2" y3="7.130078950808e0" z3="1.230345571529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494497041438e0" y3="4.237369280300e0" z3="8.536731475499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269560390339e0" y3="4.962644798796e0" z3="-1.126475601180e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236549232944e0" y3="6.401669768957e0" z3="6.935522850416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452411182121e0" y3="7.099259680021e0" z3="2.383298465305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963757477135e0" y3="4.273714439994e0" z3="1.747231808980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724842520892e0" y3="4.957286030486e0" z3="2.009129763264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702479716811e0" y3="6.389639243854e0" z3="3.058457805855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924821261009e0" y3="7.129792214648e0" z3="2.620795288133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409691943653e0" y3="4.253476345179e0" z3="1.430892546509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165310398181e0" y3="4.968322511871e0" z3="1.548225840636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148272167489e0" y3="6.415902830195e0" z3="1.533761384050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395283320054e0" y3="7.094279528008e0" z3="1.334629698280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837595153924e0" y3="4.198772273012e0" z3="5.297050564208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625852844727e0" y3="4.953336684666e0" z3="3.303872543681e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604523117989e0" y3="6.367033886530e0" z3="1.025541298823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851881196686e0" y3="7.035731526991e0" z3="2.553584089070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226751105217e1" y3="4.244275077393e0" z3="2.078292815966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105631719346e1" y3="4.945811607771e0" z3="1.494788341417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104183992197e1" y3="6.371892301936e0" z3="2.636918513302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230241015376e1" y3="7.145959660215e0" z3="2.198331034962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473201882191e1" y3="4.309124898809e0" z3="1.714794936720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351857014987e1" y3="5.003134082571e0" z3="2.145897883154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353477962769e1" y3="6.420639016282e0" z3="1.423000947338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474721644360e1" y3="7.162529465530e0" z3="1.183073001105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719646191216e1" y3="4.318371526521e0" z3="2.999763926597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594144751248e1" y3="5.006142618894e0" z3="2.548180413457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590135020105e1" y3="6.422030064168e0" z3="6.294325713181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713916149842e1" y3="7.167662223660e0" z3="-9.342810244886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967792576068e1" y3="4.286429860408e0" z3="1.879170400436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842074478430e1" y3="4.943860238064e0" z3="1.618418123735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847207382119e1" y3="6.398088438602e0" z3="-1.565383388088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967207715128e1" y3="7.146123922965e0" z3="2.266814311493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.059217269590e-2" y3="8.517679586188e0" z3="2.674808104096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207160977049e0" y3="9.268159413927e0" z3="3.132849025627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.253950975494e0" y3="1.069368347004e1" z3="1.851101805682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.903373717755e-2" y3="1.141379816483e1" z3="2.568506350450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507956830925e0" y3="8.513831560015e0" z3="2.284433626899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.204153076595e0" y3="9.191651064342e0" z3="-1.505416201936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200878154551e0" y3="1.068066745502e1" z3="-6.732805934490e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471620011401e0" y3="1.139277308273e1" z3="1.458719300680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.861915604312e0" y3="8.540782041149e0" z3="-3.795418091811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681350505551e0" y3="9.293237002040e0" z3="2.174029078027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676902638330e0" y3="1.068217936900e1" z3="1.332767019781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897853075611e0" y3="1.137709589816e1" z3="1.127239205969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429411535337e0" y3="8.535758638363e0" z3="1.770556878344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191002525638e0" y3="9.302762170026e0" z3="-2.138093248760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128024755436e0" y3="1.071011359099e1" z3="2.282037121271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.352858614306e0" y3="1.137052994468e1" z3="2.468962023064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.915383159743e0" y3="8.466412426822e0" z3="-1.364803773927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.664179366642e0" y3="9.245551531316e0" z3="1.573282395254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645001700313e0" y3="1.063768000750e1" z3="1.807440638468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865600543094e0" y3="1.136976819386e1" z3="1.500358566711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234515594750e1" y3="8.510550129072e0" z3="2.539823557997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111796196705e1" y3="9.249687066723e0" z3="1.167382996036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108446478467e1" y3="1.066544944340e1" z3="1.225650544336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228996497100e1" y3="1.139300617740e1" z3="6.352906941671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480635773339e1" y3="8.529840782901e0" z3="2.480726385931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354315714042e1" y3="9.206578133752e0" z3="-3.700306177454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355134453508e1" y3="1.070127936379e1" z3="-5.651942951219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478282670720e1" y3="1.142668570144e1" z3="2.223241584164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721573843706e1" y3="8.598632534698e0" z3="3.284702508144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597220862427e1" y3="9.298731589197e0" z3="3.511343139938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598677222574e1" y3="1.070950946297e1" z3="2.117064806862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720594903428e1" y3="1.138821333111e1" z3="1.004199146365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967620170838e1" y3="8.563178806609e0" z3="2.816546415535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842773139447e1" y3="9.301327707721e0" z3="1.819189569197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844032698395e1" y3="1.069451196549e1" z3="2.752931492709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963983225734e1" y3="1.139000949983e1" z3="1.754085800351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.519900563274e-2" y3="1.279659698594e1" z3="1.594329150144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245135563627e0" y3="1.349399412259e1" z3="6.698315633695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247153993989e0" y3="1.488811726935e1" z3="1.039641022874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.429007271620e-2" y3="1.559796007912e1" z3="-1.247634156461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449767794935e0" y3="1.277547687760e1" z3="1.701340830686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209855398589e0" y3="1.345951279132e1" z3="9.807440498648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217820251575e0" y3="1.488188628042e1" z3="5.735350992484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458087018714e0" y3="1.559385119231e1" z3="2.048024948688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897942858510e0" y3="1.278722188645e1" z3="4.880060977813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688449629811e0" y3="1.346876480511e1" z3="1.744457061902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673053398272e0" y3="1.487260566123e1" z3="3.386434626576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888851733075e0" y3="1.558782425192e1" z3="3.388860208007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370992431221e0" y3="1.279158530393e1" z3="1.347663474261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124897080707e0" y3="1.350433495159e1" z3="3.080108908110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137553910171e0" y3="1.490707890466e1" z3="2.105974832317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367014194306e0" y3="1.560700919159e1" z3="2.835907940662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833140563429e0" y3="1.277323940504e1" z3="1.744660327109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604469472430e0" y3="1.349251962148e1" z3="2.210850711464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587736635422e0" y3="1.489666036044e1" z3="3.050253346184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833720169891e0" y3="1.558549633077e1" z3="2.259990202851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229297912113e1" y3="1.278245564443e1" z3="4.954543095131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109197414965e1" y3="1.347271333232e1" z3="1.588151646421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107961890470e1" y3="1.488567741414e1" z3="3.099126879519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228978890850e1" y3="1.559879932736e1" z3="2.869464271878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474681738767e1" y3="1.280545584723e1" z3="1.418899731212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351853681421e1" y3="1.351512245558e1" z3="2.722698683944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352385873027e1" y3="1.490560677074e1" z3="1.927647894252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474518304350e1" y3="1.561626264928e1" z3="3.194092186421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720586531563e1" y3="1.279888541830e1" z3="1.489107863911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597397732186e1" y3="1.349267994102e1" z3="1.390479269381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594212816107e1" y3="1.490999346228e1" z3="2.689007338923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719080067338e1" y3="1.561023989336e1" z3="2.552091715359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965428020077e1" y3="1.280133770258e1" z3="7.379495386222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844898286938e1" y3="1.346416012235e1" z3="1.981285657839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843993060018e1" y3="1.487301208313e1" z3="3.108402835170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966066890798e1" y3="1.557466174033e1" z3="3.091760851690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.741305159957e-3" y3="1.702933860274e1" z3="5.199192864560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241103827936e0" y3="1.774751149234e1" z3="2.085690430299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224667802826e0" y3="1.915050794910e1" z3="8.027212953155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731516466988e-2" y3="1.983693414665e1" z3="-2.198383478807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464172010617e0" y3="1.698527241009e1" z3="1.015239967299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258465758172e0" y3="1.773101016464e1" z3="2.170729842795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254381939276e0" y3="1.911015156329e1" z3="-2.099321696827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501082205583e0" y3="1.982867836818e1" z3="7.177449407542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890840015100e0" y3="1.701062707616e1" z3="2.283570027292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690495265811e0" y3="1.770476953395e1" z3="7.903267453861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709933676539e0" y3="1.911546008883e1" z3="-4.133139544108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934248027193e0" y3="1.984982058634e1" z3="-3.867313507932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391223965766e0" y3="1.701163530225e1" z3="1.513651715775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134721951233e0" y3="1.773695771468e1" z3="1.418689288827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148070176876e0" y3="1.914919503451e1" z3="4.178647052148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398701850039e0" y3="1.984366121596e1" z3="-3.075846616101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828020690244e0" y3="1.696814373490e1" z3="7.460222827620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616964821623e0" y3="1.770968626794e1" z3="2.150385315101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618246359642e0" y3="1.910409074163e1" z3="-4.168574717326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852665361875e0" y3="1.979757142307e1" z3="7.422264437501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227297729561e1" y3="1.700756689271e1" z3="1.248895677103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103733188950e1" y3="1.770434326365e1" z3="6.564472954392e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106811175554e1" y3="1.910435541860e1" z3="-4.896528513458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230353749254e1" y3="1.984332587568e1" z3="-3.995845277518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475054547632e1" y3="1.702067144886e1" z3="2.295546646790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352234247593e1" y3="1.772996478914e1" z3="1.478908425659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353201538324e1" y3="1.915308322834e1" z3="3.495783524153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475369256874e1" y3="1.987328469416e1" z3="-3.896100640563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720028895860e1" y3="1.701558097008e1" z3="9.065391448598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596226534783e1" y3="1.773201131719e1" z3="7.046358243931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599740253738e1" y3="1.916529966511e1" z3="-3.543970548721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722302431596e1" y3="1.984981692775e1" z3="3.757051403312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963601012631e1" y3="1.702496495211e1" z3="2.270619446777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842220372242e1" y3="1.776084761752e1" z3="2.459836739802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844588954878e1" y3="1.917930403301e1" z3="-1.845738789973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969053585921e1" y3="1.989387427466e1" z3="9.648315160445e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.577288377301e-1" y3="1.622439665884e1" z3="-1.541071953591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.436478403895e0" y3="1.693502871978e1" z3="-1.880039712780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304062527564e1" y3="1.685848354102e1" z3="-1.882810506706e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.063731754662e0" y3="1.439580584950e1" z3="-1.668968602432e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015434768578e1" y3="1.432978884382e1" z3="-1.862098551474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.702282808999e1" y3="1.411748065770e1" z3="-1.817373097060e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.911732053068e-1" y3="9.891853244571e0" z3="-1.310643010386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.806006555713e0" y3="9.274120177735e0" z3="-1.343962097012e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.368954187881e1" y3="9.868097870979e0" z3="-1.283348112376e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692836740367e0" y3="8.359074363795e0" z3="-1.412231047356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.049403120063e1" y3="8.473974038760e0" z3="-1.365299837164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786262963195e1" y3="6.966793915774e0" z3="-1.217274798030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.783463986485e0" y3="2.594995644683e0" z3="-1.324148792729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.645243597740e0" y3="2.536218629548e0" z3="-1.327981293236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.377520257289e1" y3="2.831625575791e0" z3="-1.419710115379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.743922662659e0" y3="1.299990570543e0" z3="-1.400806057735e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.238896633613e0" y3="1.186775131566e0" z3="-1.530651002711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665173830963e1" y3="4.764445513391e-1" z3="-1.244462802563e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0571,-.028,.0736;-1.1655,.6347,.07;-1.195,2.1192,-.0437;.0561,2.8284,.2619;2.5767,-.0571,.2652;1.3861,.6964,.0034;1.2722,2.1516,.2424;2.5393,2.8239,.2594;4.9794,-.0149,.0238;3.7702,.67,.2201;3.7094,2.1091,.3106;4.9026,2.8076,.0196;7.39,-.0182,.0319;6.2062,.6604,.0769;6.2139,2.0969,-.0683;7.4385,2.8281,.3359;9.8844,-.0859,.2651;8.7,.708,-.048;8.5864,2.1459,.341;9.8513,2.8104,.1978;12.3079,-.0191,.0554;11.0862,.6467,.2347;11.078,2.1006,.3495;12.2343,2.8135,.3445;14.6875,.0113,.0523;13.5205,.6986,.0885;13.5132,2.1946,-.0438;14.8153,2.8644,.2551;17.2976,-.0119,-.0941;15.9108,.79,-.0876;15.9734,2.1823,.3492;17.1998,2.8975,.2357;19.724,.0513,.042;18.4851,.7746,.1873;18.3749,2.1445,.3017;19.6692,2.7988,.037;.0435,4.2259,.1105;-1.2138,4.9683,.1108;-1.2217,6.4298,.1256;-.0109,7.1301,.123;2.4945,4.2374,.0854;1.2696,4.9626,-.0011;1.2365,6.4017,.0694;2.4524,7.0993,.2383;4.9638,4.2737,.1747;3.7248,4.9573,.2009;3.7025,6.3896,.3058;4.9248,7.1298,.2621;7.4097,4.2535,.1431;6.1653,4.9683,.1548;6.1483,6.4159,.1534;7.3953,7.0943,.1335;9.8376,4.1988,.053;8.6259,4.9533,.0003;8.6045,6.367,.1026;9.8519,7.0357,.2554;12.2675,4.2443,.2078;11.0563,4.9458,.1495;11.0418,6.3719,.2637;12.3024,7.146,.2198;14.732,4.3091,.1715;13.5186,5.0031,.2146;13.5348,6.4206,.1423;14.7472,7.1625,.1183;17.1965,4.3184,.03;15.9414,5.0061,.0255;15.9014,6.422,.0629;17.1392,7.1677,-.0934;19.6779,4.2864,.1879;18.4207,4.9439,.1618;18.4721,6.3981,-.1565;19.6721,7.1461,.2267;-.0106,8.5177,.2675;-1.2072,9.2682,.3133;-1.254,10.6937,.1851;-.049,11.4138,.2569;2.508,8.5138,.0228;1.2042,9.1917,-.1505;1.2009,10.6807,-.0067;2.4716,11.3928,.1459;4.8619,8.5408,-.038;3.6814,9.2932,.2174;3.6769,10.6822,.1333;4.8979,11.3771,.1127;7.4294,8.5358,.1771;6.191,9.3028,-.2138;6.128,10.7101,.2282;7.3529,11.3705,.2469;9.9154,8.4664,-.1365;8.6642,9.2456,.1573;8.645,10.6377,.1807;9.8656,11.3698,.15;12.3452,8.5106,.254;11.118,9.2497,.1167;11.0845,10.6654,.1226;12.29,11.393,.0635;14.8064,8.5298,.2481;13.5432,9.2066,-.037;13.5513,10.7013,-.0565;14.7828,11.4267,.2223;17.2157,8.5986,.3285;15.9722,9.2987,.3511;15.9868,10.7095,.2117;17.2059,11.3882,.1004;19.6762,8.5632,.2817;18.4277,9.3013,.1819;18.4403,10.6945,.0275;19.6398,11.39,.0175;-.0252,12.7966,.1594;-1.2451,13.494,.067;-1.2472,14.8881,.104;-.0143,15.598,-.1248;2.4498,12.7755,.1701;1.2099,13.4595,.0981;1.2178,14.8819,.0574;2.4581,15.5939,.2048;4.8979,12.7872,.0488;3.6884,13.4688,.1744;3.6731,14.8726,.3386;4.8889,15.5878,.3389;7.371,12.7916,.1348;6.1249,13.5043,.0308;6.1376,14.9071,.2106;7.367,15.607,.2836;9.8331,12.7732,.1745;8.6045,13.4925,.2211;8.5877,14.8967,.305;9.8337,15.5855,.226;12.293,12.7825,.0495;11.092,13.4727,.1588;11.0796,14.8857,.3099;12.2898,15.5988,.2869;14.7468,12.8055,.1419;13.5185,13.5151,.0272;13.5239,14.9056,.1928;14.7452,15.6163,.3194;17.2059,12.7989,.1489;15.974,13.4927,.139;15.9421,14.91,.2689;17.1908,15.6102,.2552;19.6543,12.8013,.0738;18.449,13.4642,.1981;18.4399,14.873,.3108;19.6607,15.5747,.3092;.0067,17.0293,.052;-1.2411,17.7475,.2086;-1.2247,19.1505,.0803;.0373,19.8369,-.0022;2.4642,16.9853,.1015;1.2585,17.731,.0217;1.2544,19.1102,-.021;2.5011,19.8287,.0718;4.8908,17.0106,.2284;3.6905,17.7048,.079;3.7099,19.1155,-.0413;4.9342,19.8498,-.0387;7.3912,17.0116,.1514;6.1347,17.737,.1419;6.1481,19.1492,.0418;7.3987,19.8437,-.0308;9.828,16.9681,.0746;8.617,17.7097,.0215;8.6182,19.1041,-.0417;9.8527,19.7976,.0742;12.273,17.0076,.1249;11.0373,17.7043,.0066;11.0681,19.1044,-.049;12.3035,19.8433,-.04;14.7505,17.0207,.2296;13.5223,17.73,.1479;13.532,19.1531,.035;14.7537,19.8733,-.039;17.2003,17.0156,.0907;15.9623,17.732,.0705;15.9974,19.1653,-.0354;17.223,19.8498,.0376;19.636,17.025,.2271;18.4222,17.7608,.0246;18.4459,19.1793,-.0185;19.6905,19.8939,.001;-.2577,16.2244,-1.5411;6.4365,16.935,-1.88;13.0406,16.8585,-1.8828;2.0637,14.3958,-1.669;10.1543,14.3298,-1.8621;17.0228,14.1175,-1.8174;.9912,9.8919,-1.3106;6.806,9.2741,-1.344;13.6895,9.8681,-1.2833;3.6928,8.3591,-1.4122;10.494,8.474,-1.3653;17.8626,6.9668,-1.2173;-1.7835,2.595,-1.3241;5.6452,2.5362,-1.328;13.7752,2.8316,-1.4197;1.7439,1.3,-1.4008;9.2389,1.1868,-1.5307;16.6517,.4764,-1.2445;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="35">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.705137105043e-2" y3="-2.802155115050e-2" z3="7.355949485870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.165474965745e0" y3="6.346844004742e-1" z3="6.997081668319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194969045313e0" y3="2.119222129726e0" z3="-4.374124262630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="5.608600000531e-2" y3="2.828397447285e0" z3="2.619365074260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.576727482667e0" y3="-5.705411663650e-2" z3="2.651867726372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.386113925820e0" y3="6.964245611942e-1" z3="3.403035192334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272242854482e0" y3="2.151579729155e0" z3="2.423782949518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.539254257019e0" y3="2.823924426188e0" z3="2.593515025919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.979433341548e0" y3="-1.490329951262e-2" z3="2.379092806226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.770207678560e0" y3="6.700271184301e-1" z3="2.201070817120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709390788608e0" y3="2.109088981881e0" z3="3.105674921332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902642716618e0" y3="2.807633568671e0" z3="1.961534945148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390000259426e0" y3="-1.822870008193e-2" z3="3.187339895800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206244917490e0" y3="6.604105826825e-1" z3="7.694662960189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213923878752e0" y3="2.096864459225e0" z3="-6.825203432260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.438476493656e0" y3="2.828119941226e0" z3="3.359324260911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884404424226e0" y3="-8.592389296319e-2" z3="2.650580598657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.700013827590e0" y3="7.079663204105e-1" z3="-4.797327050349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586420849639e0" y3="2.145948455463e0" z3="3.409948962198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851252946503e0" y3="2.810362147053e0" z3="1.977789347282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230790205993e1" y3="-1.912503740975e-2" z3="5.537297486896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108616665875e1" y3="6.466543793954e-1" z3="2.347166948662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107795672556e1" y3="2.100590252263e0" z3="3.495497848584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223432288952e1" y3="2.813546817505e0" z3="3.445121841773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.468751566590e1" y3="1.134405892299e-2" z3="5.229701766726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352051215081e1" y3="6.986481120437e-1" z3="8.852378326773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351324944628e1" y3="2.194642491425e0" z3="-4.375342094101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481534952135e1" y3="2.864382674926e0" z3="2.551452632712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.729760089264e1" y3="-1.186003830680e-2" z3="-9.406067096460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591078702326e1" y3="7.899506172535e-1" z3="-8.758970017529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597341932120e1" y3="2.182277517067e0" z3="3.491619467856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719976257975e1" y3="2.897549241960e0" z3="2.356704348227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972395431101e1" y3="5.130541191392e-2" z3="4.199923310475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848505137705e1" y3="7.746297746762e-1" z3="1.873202196907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837486527511e1" y3="2.144493488125e0" z3="3.017438201259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966915544223e1" y3="2.798807363662e0" z3="3.700623945559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.348252152761e-2" y3="4.225913082435e0" z3="1.105213123111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213839153230e0" y3="4.968259763658e0" z3="1.107920446379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221721589436e0" y3="6.429849938553e0" z3="1.255913072259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.086283413157e-2" y3="7.130078950808e0" z3="1.230345571529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494497041438e0" y3="4.237369280300e0" z3="8.536731475499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269560390339e0" y3="4.962644798796e0" z3="-1.126475601180e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236549232944e0" y3="6.401669768957e0" z3="6.935522850416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452411182121e0" y3="7.099259680021e0" z3="2.383298465305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963757477135e0" y3="4.273714439994e0" z3="1.747231808980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724842520892e0" y3="4.957286030486e0" z3="2.009129763264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702479716811e0" y3="6.389639243854e0" z3="3.058457805855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924821261009e0" y3="7.129792214648e0" z3="2.620795288133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409691943653e0" y3="4.253476345179e0" z3="1.430892546509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165310398181e0" y3="4.968322511871e0" z3="1.548225840636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148272167489e0" y3="6.415902830195e0" z3="1.533761384050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395283320054e0" y3="7.094279528008e0" z3="1.334629698280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837595153924e0" y3="4.198772273012e0" z3="5.297050564208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625852844727e0" y3="4.953336684666e0" z3="3.303872543681e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604523117989e0" y3="6.367033886530e0" z3="1.025541298823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851881196686e0" y3="7.035731526991e0" z3="2.553584089070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226751105217e1" y3="4.244275077393e0" z3="2.078292815966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105631719346e1" y3="4.945811607771e0" z3="1.494788341417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104183992197e1" y3="6.371892301936e0" z3="2.636918513302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230241015376e1" y3="7.145959660215e0" z3="2.198331034962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473201882191e1" y3="4.309124898809e0" z3="1.714794936720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351857014987e1" y3="5.003134082571e0" z3="2.145897883154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353477962769e1" y3="6.420639016282e0" z3="1.423000947338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474721644360e1" y3="7.162529465530e0" z3="1.183073001105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719646191216e1" y3="4.318371526521e0" z3="2.999763926597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594144751248e1" y3="5.006142618894e0" z3="2.548180413457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590135020105e1" y3="6.422030064168e0" z3="6.294325713181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.713916149842e1" y3="7.167662223660e0" z3="-9.342810244886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967792576068e1" y3="4.286429860408e0" z3="1.879170400436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842074478430e1" y3="4.943860238064e0" z3="1.618418123735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847207382119e1" y3="6.398088438602e0" z3="-1.565383388088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967207715128e1" y3="7.146123922965e0" z3="2.266814311493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.059217269590e-2" y3="8.517679586188e0" z3="2.674808104096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207160977049e0" y3="9.268159413927e0" z3="3.132849025627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.253950975494e0" y3="1.069368347004e1" z3="1.851101805682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.903373717755e-2" y3="1.141379816483e1" z3="2.568506350450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507956830925e0" y3="8.513831560015e0" z3="2.284433626899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.204153076595e0" y3="9.191651064342e0" z3="-1.505416201936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200878154551e0" y3="1.068066745502e1" z3="-6.732805934490e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471620011401e0" y3="1.139277308273e1" z3="1.458719300680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.861915604312e0" y3="8.540782041149e0" z3="-3.795418091811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681350505551e0" y3="9.293237002040e0" z3="2.174029078027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676902638330e0" y3="1.068217936900e1" z3="1.332767019781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897853075611e0" y3="1.137709589816e1" z3="1.127239205969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429411535337e0" y3="8.535758638363e0" z3="1.770556878344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191002525638e0" y3="9.302762170026e0" z3="-2.138093248760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128024755436e0" y3="1.071011359099e1" z3="2.282037121271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.352858614306e0" y3="1.137052994468e1" z3="2.468962023064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.915383159743e0" y3="8.466412426822e0" z3="-1.364803773927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.664179366642e0" y3="9.245551531316e0" z3="1.573282395254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645001700313e0" y3="1.063768000750e1" z3="1.807440638468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865600543094e0" y3="1.136976819386e1" z3="1.500358566711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234515594750e1" y3="8.510550129072e0" z3="2.539823557997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111796196705e1" y3="9.249687066723e0" z3="1.167382996036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108446478467e1" y3="1.066544944340e1" z3="1.225650544336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228996497100e1" y3="1.139300617740e1" z3="6.352906941671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480635773339e1" y3="8.529840782901e0" z3="2.480726385931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354315714042e1" y3="9.206578133752e0" z3="-3.700306177454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355134453508e1" y3="1.070127936379e1" z3="-5.651942951219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478282670720e1" y3="1.142668570144e1" z3="2.223241584164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721573843706e1" y3="8.598632534698e0" z3="3.284702508144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597220862427e1" y3="9.298731589197e0" z3="3.511343139938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598677222574e1" y3="1.070950946297e1" z3="2.117064806862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720594903428e1" y3="1.138821333111e1" z3="1.004199146365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967620170838e1" y3="8.563178806609e0" z3="2.816546415535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842773139447e1" y3="9.301327707721e0" z3="1.819189569197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844032698395e1" y3="1.069451196549e1" z3="2.752931492709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963983225734e1" y3="1.139000949983e1" z3="1.754085800351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.519900563274e-2" y3="1.279659698594e1" z3="1.594329150144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245135563627e0" y3="1.349399412259e1" z3="6.698315633695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247153993989e0" y3="1.488811726935e1" z3="1.039641022874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.429007271620e-2" y3="1.559796007912e1" z3="-1.247634156461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449767794935e0" y3="1.277547687760e1" z3="1.701340830686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.209855398589e0" y3="1.345951279132e1" z3="9.807440498648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217820251575e0" y3="1.488188628042e1" z3="5.735350992484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458087018714e0" y3="1.559385119231e1" z3="2.048024948688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897942858510e0" y3="1.278722188645e1" z3="4.880060977813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688449629811e0" y3="1.346876480511e1" z3="1.744457061902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673053398272e0" y3="1.487260566123e1" z3="3.386434626576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888851733075e0" y3="1.558782425192e1" z3="3.388860208007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370992431221e0" y3="1.279158530393e1" z3="1.347663474261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124897080707e0" y3="1.350433495159e1" z3="3.080108908110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137553910171e0" y3="1.490707890466e1" z3="2.105974832317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367014194306e0" y3="1.560700919159e1" z3="2.835907940662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833140563429e0" y3="1.277323940504e1" z3="1.744660327109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604469472430e0" y3="1.349251962148e1" z3="2.210850711464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587736635422e0" y3="1.489666036044e1" z3="3.050253346184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833720169891e0" y3="1.558549633077e1" z3="2.259990202851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229297912113e1" y3="1.278245564443e1" z3="4.954543095131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109197414965e1" y3="1.347271333232e1" z3="1.588151646421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107961890470e1" y3="1.488567741414e1" z3="3.099126879519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228978890850e1" y3="1.559879932736e1" z3="2.869464271878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474681738767e1" y3="1.280545584723e1" z3="1.418899731212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351853681421e1" y3="1.351512245558e1" z3="2.722698683944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352385873027e1" y3="1.490560677074e1" z3="1.927647894252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474518304350e1" y3="1.561626264928e1" z3="3.194092186421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720586531563e1" y3="1.279888541830e1" z3="1.489107863911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597397732186e1" y3="1.349267994102e1" z3="1.390479269381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594212816107e1" y3="1.490999346228e1" z3="2.689007338923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719080067338e1" y3="1.561023989336e1" z3="2.552091715359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965428020077e1" y3="1.280133770258e1" z3="7.379495386222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844898286938e1" y3="1.346416012235e1" z3="1.981285657839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843993060018e1" y3="1.487301208313e1" z3="3.108402835170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966066890798e1" y3="1.557466174033e1" z3="3.091760851690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.741305159957e-3" y3="1.702933860274e1" z3="5.199192864560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241103827936e0" y3="1.774751149234e1" z3="2.085690430299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224667802826e0" y3="1.915050794910e1" z3="8.027212953155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731516466988e-2" y3="1.983693414665e1" z3="-2.198383478807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464172010617e0" y3="1.698527241009e1" z3="1.015239967299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258465758172e0" y3="1.773101016464e1" z3="2.170729842795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254381939276e0" y3="1.911015156329e1" z3="-2.099321696827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501082205583e0" y3="1.982867836818e1" z3="7.177449407542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890840015100e0" y3="1.701062707616e1" z3="2.283570027292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690495265811e0" y3="1.770476953395e1" z3="7.903267453861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709933676539e0" y3="1.911546008883e1" z3="-4.133139544108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934248027193e0" y3="1.984982058634e1" z3="-3.867313507932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391223965766e0" y3="1.701163530225e1" z3="1.513651715775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134721951233e0" y3="1.773695771468e1" z3="1.418689288827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148070176876e0" y3="1.914919503451e1" z3="4.178647052148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398701850039e0" y3="1.984366121596e1" z3="-3.075846616101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828020690244e0" y3="1.696814373490e1" z3="7.460222827620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616964821623e0" y3="1.770968626794e1" z3="2.150385315101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618246359642e0" y3="1.910409074163e1" z3="-4.168574717326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852665361875e0" y3="1.979757142307e1" z3="7.422264437501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227297729561e1" y3="1.700756689271e1" z3="1.248895677103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103733188950e1" y3="1.770434326365e1" z3="6.564472954392e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106811175554e1" y3="1.910435541860e1" z3="-4.896528513458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230353749254e1" y3="1.984332587568e1" z3="-3.995845277518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475054547632e1" y3="1.702067144886e1" z3="2.295546646790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352234247593e1" y3="1.772996478914e1" z3="1.478908425659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353201538324e1" y3="1.915308322834e1" z3="3.495783524153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475369256874e1" y3="1.987328469416e1" z3="-3.896100640563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720028895860e1" y3="1.701558097008e1" z3="9.065391448598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596226534783e1" y3="1.773201131719e1" z3="7.046358243931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599740253738e1" y3="1.916529966511e1" z3="-3.543970548721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722302431596e1" y3="1.984981692775e1" z3="3.757051403312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963601012631e1" y3="1.702496495211e1" z3="2.270619446777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842220372242e1" y3="1.776084761752e1" z3="2.459836739802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844588954878e1" y3="1.917930403301e1" z3="-1.845738789973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969053585921e1" y3="1.989387427466e1" z3="9.648315160445e-4"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.577288377301e-1" y3="1.622439665884e1" z3="-1.541071953591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.436478403895e0" y3="1.693502871978e1" z3="-1.880039712780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304062527564e1" y3="1.685848354102e1" z3="-1.882810506706e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.063731754662e0" y3="1.439580584950e1" z3="-1.668968602432e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015434768578e1" y3="1.432978884382e1" z3="-1.862098551474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.702282808999e1" y3="1.411748065770e1" z3="-1.817373097060e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.911732053068e-1" y3="9.891853244571e0" z3="-1.310643010386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.806006555713e0" y3="9.274120177735e0" z3="-1.343962097012e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.368954187881e1" y3="9.868097870979e0" z3="-1.283348112376e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.692836740367e0" y3="8.359074363795e0" z3="-1.412231047356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.049403120063e1" y3="8.473974038760e0" z3="-1.365299837164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786262963195e1" y3="6.966793915774e0" z3="-1.217274798030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.783463986485e0" y3="2.594995644683e0" z3="-1.324148792729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.645243597740e0" y3="2.536218629548e0" z3="-1.327981293236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.377520257289e1" y3="2.831625575791e0" z3="-1.419710115379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.743922662659e0" y3="1.299990570543e0" z3="-1.400806057735e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.238896633613e0" y3="1.186775131566e0" z3="-1.530651002711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665173830963e1" y3="4.764445513391e-1" z3="-1.244462802563e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0571,-.028,.0736;-1.1655,.6347,.07;-1.195,2.1192,-.0437;.0561,2.8284,.2619;2.5767,-.0571,.2652;1.3861,.6964,.0034;1.2722,2.1516,.2424;2.5393,2.8239,.2594;4.9794,-.0149,.0238;3.7702,.67,.2201;3.7094,2.1091,.3106;4.9026,2.8076,.0196;7.39,-.0182,.0319;6.2062,.6604,.0769;6.2139,2.0969,-.0683;7.4385,2.8281,.3359;9.8844,-.0859,.2651;8.7,.708,-.048;8.5864,2.1459,.341;9.8513,2.8104,.1978;12.3079,-.0191,.0554;11.0862,.6467,.2347;11.078,2.1006,.3495;12.2343,2.8135,.3445;14.6875,.0113,.0523;13.5205,.6986,.0885;13.5132,2.1946,-.0438;14.8153,2.8644,.2551;17.2976,-.0119,-.0941;15.9108,.79,-.0876;15.9734,2.1823,.3492;17.1998,2.8975,.2357;19.724,.0513,.042;18.4851,.7746,.1873;18.3749,2.1445,.3017;19.6692,2.7988,.037;.0435,4.2259,.1105;-1.2138,4.9683,.1108;-1.2217,6.4298,.1256;-.0109,7.1301,.123;2.4945,4.2374,.0854;1.2696,4.9626,-.0011;1.2365,6.4017,.0694;2.4524,7.0993,.2383;4.9638,4.2737,.1747;3.7248,4.9573,.2009;3.7025,6.3896,.3058;4.9248,7.1298,.2621;7.4097,4.2535,.1431;6.1653,4.9683,.1548;6.1483,6.4159,.1534;7.3953,7.0943,.1335;9.8376,4.1988,.053;8.6259,4.9533,.0003;8.6045,6.367,.1026;9.8519,7.0357,.2554;12.2675,4.2443,.2078;11.0563,4.9458,.1495;11.0418,6.3719,.2637;12.3024,7.146,.2198;14.732,4.3091,.1715;13.5186,5.0031,.2146;13.5348,6.4206,.1423;14.7472,7.1625,.1183;17.1965,4.3184,.03;15.9414,5.0061,.0255;15.9014,6.422,.0629;17.1392,7.1677,-.0934;19.6779,4.2864,.1879;18.4207,4.9439,.1618;18.4721,6.3981,-.1565;19.6721,7.1461,.2267;-.0106,8.5177,.2675;-1.2072,9.2682,.3133;-1.254,10.6937,.1851;-.049,11.4138,.2569;2.508,8.5138,.0228;1.2042,9.1917,-.1505;1.2009,10.6807,-.0067;2.4716,11.3928,.1459;4.8619,8.5408,-.038;3.6814,9.2932,.2174;3.6769,10.6822,.1333;4.8979,11.3771,.1127;7.4294,8.5358,.1771;6.191,9.3028,-.2138;6.128,10.7101,.2282;7.3529,11.3705,.2469;9.9154,8.4664,-.1365;8.6642,9.2456,.1573;8.645,10.6377,.1807;9.8656,11.3698,.15;12.3452,8.5106,.254;11.118,9.2497,.1167;11.0845,10.6654,.1226;12.29,11.393,.0635;14.8064,8.5298,.2481;13.5432,9.2066,-.037;13.5513,10.7013,-.0565;14.7828,11.4267,.2223;17.2157,8.5986,.3285;15.9722,9.2987,.3511;15.9868,10.7095,.2117;17.2059,11.3882,.1004;19.6762,8.5632,.2817;18.4277,9.3013,.1819;18.4403,10.6945,.0275;19.6398,11.39,.0175;-.0252,12.7966,.1594;-1.2451,13.494,.067;-1.2472,14.8881,.104;-.0143,15.598,-.1248;2.4498,12.7755,.1701;1.2099,13.4595,.0981;1.2178,14.8819,.0574;2.4581,15.5939,.2048;4.8979,12.7872,.0488;3.6884,13.4688,.1744;3.6731,14.8726,.3386;4.8889,15.5878,.3389;7.371,12.7916,.1348;6.1249,13.5043,.0308;6.1376,14.9071,.2106;7.367,15.607,.2836;9.8331,12.7732,.1745;8.6045,13.4925,.2211;8.5877,14.8967,.305;9.8337,15.5855,.226;12.293,12.7825,.0495;11.092,13.4727,.1588;11.0796,14.8857,.3099;12.2898,15.5988,.2869;14.7468,12.8055,.1419;13.5185,13.5151,.0272;13.5239,14.9056,.1928;14.7452,15.6163,.3194;17.2059,12.7989,.1489;15.974,13.4927,.139;15.9421,14.91,.2689;17.1908,15.6102,.2552;19.6543,12.8013,.0738;18.449,13.4642,.1981;18.4399,14.873,.3108;19.6607,15.5747,.3092;.0067,17.0293,.052;-1.2411,17.7475,.2086;-1.2247,19.1505,.0803;.0373,19.8369,-.0022;2.4642,16.9853,.1015;1.2585,17.731,.0217;1.2544,19.1102,-.021;2.5011,19.8287,.0718;4.8908,17.0106,.2284;3.6905,17.7048,.079;3.7099,19.1155,-.0413;4.9342,19.8498,-.0387;7.3912,17.0116,.1514;6.1347,17.737,.1419;6.1481,19.1492,.0418;7.3987,19.8437,-.0308;9.828,16.9681,.0746;8.617,17.7097,.0215;8.6182,19.1041,-.0417;9.8527,19.7976,.0742;12.273,17.0076,.1249;11.0373,17.7043,.0066;11.0681,19.1044,-.049;12.3035,19.8433,-.04;14.7505,17.0207,.2296;13.5223,17.73,.1479;13.532,19.1531,.035;14.7537,19.8733,-.039;17.2003,17.0156,.0907;15.9623,17.732,.0705;15.9974,19.1653,-.0354;17.223,19.8498,.0376;19.636,17.025,.2271;18.4222,17.7608,.0246;18.4459,19.1793,-.0185;19.6905,19.8939,.001;-.2577,16.2244,-1.5411;6.4365,16.935,-1.88;13.0406,16.8585,-1.8828;2.0637,14.3958,-1.669;10.1543,14.3298,-1.8621;17.0228,14.1175,-1.8174;.9912,9.8919,-1.3106;6.806,9.2741,-1.344;13.6895,9.8681,-1.2833;3.6928,8.3591,-1.4122;10.494,8.474,-1.3653;17.8626,6.9668,-1.2173;-1.7835,2.595,-1.3241;5.6452,2.5362,-1.328;13.7752,2.8316,-1.4197;1.7439,1.3,-1.4008;9.2389,1.1868,-1.5307;16.6517,.4764,-1.2445;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.3722128</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.8889367</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4915160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37444.7917535</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35644.3276619</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.4908880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.0989021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35803.1589959</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7817261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.2586720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.1326557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.6976340</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4562183</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.5514787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0572922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4217351</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35804.7470571</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3283927</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6093420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.2091102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3078757</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.7388103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.9731214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3252141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1875246</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.8224838</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2960371</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3676559</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3281723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2700719</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2683956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.9494947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2222719</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.7308066</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1526825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4191484</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5601502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.7128413</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2864732</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8001485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.6350021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3241903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4448714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4172213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3328053</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8225045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6034746</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2834190</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.8561377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.9079480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2809984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.0032734</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2955163</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2797290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9933448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.5409868</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4203523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2247560</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.9156488</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2759664</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4554496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.8421746</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3461143</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4428332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4095039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3100406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4967410</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4792862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3193737</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.3923124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9037639</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3161341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4422709</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.2394362</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3214291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7124794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.3883839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4115232</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1643945</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.2012161</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2871597</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4325610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.5941801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3291903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.6588612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.0236408</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3350414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4482631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.5352291</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3166381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4683982</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.9602674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3334180</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.2123747</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.4764375</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2908460</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8565218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35814.8245819</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2161894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4099288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.7679021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3235514</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5855376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.0332508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3315160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3470828</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.5920972</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3449731</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3567631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.1901974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3743847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2542015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.5597307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3522602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3942837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.6399086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3015975</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3183914</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.6509919</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2469810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.6271631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.6943831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3199330</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4341639</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.8029630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3295359</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4376006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.8330958</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3553797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2417831</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.8668090</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3740004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1945977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.0131034</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3474671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3751194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.0733201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2974952</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4662368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.0376786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2858344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4561054</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.0998095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3179357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7344223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.1619941</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3089660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3957976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2075502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3562214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2334412</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.2300012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3781216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2430894</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3631750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3174903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4102144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4093777</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2998274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2640184</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3648881</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3027902</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4049477</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4133383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3183308</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6022654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.4587287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3079052</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2970956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5193139</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3525889</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4162591</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.5294537</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4157708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2341414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6116425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3336662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1722504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6812536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2970205</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3476909</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6349844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3115367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3796566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6690058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3173185</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3018648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7058330</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2892096</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2596724</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7268360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3507276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4833266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.7541637</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4095867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3155251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8187439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3250843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3454354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8778016</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3011291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5934245</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8310638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3147513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4605827</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8662324</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3190822</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9049533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.8990663</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2833038</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3376846</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9216707</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3541130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6247283</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9345403</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4100256</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2711786</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9751124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3487207</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3957237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0434053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2990466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1644882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.9915573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3147819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4986996</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0265285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3197691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.0211464</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0455371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2850800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3185999</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0519815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3522836</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4752801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0829174</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3915115</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3160632</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1330464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3266691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3458945</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1720017</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3024041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.9542932</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1203395</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3170794</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4990032</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1506668</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3170867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7554647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1806026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2817598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3488525</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1995698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3544645</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6283674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.1992146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4100996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2663615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2308587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3508101</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3668150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2876158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2983407</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8065817</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2317892</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3203867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4829378</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2703019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3180093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.6268831</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2673267</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2897764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2349072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2672553</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3462880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5284070</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2988361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3909946</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3076273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3371787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3296972</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4152304</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3663059</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3049267</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.7328536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3015932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3211730</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4765300</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3363685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3129314</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4710189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3675287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2959892</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3086221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3979984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3519323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5517751</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3774512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4102320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2327876</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4144103</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3564363</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3286859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4584130</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2977083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5455321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.3983576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3259562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4776284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4455006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3161113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.4938198</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4144620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3028535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0618313</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4193562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3331082</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4829677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4510961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3833985</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2569323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4880157</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3372431</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.6041108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5104077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3093772</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.7700051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4339988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3225527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4887522</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4713480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3167095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4145804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.4982487</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3007352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2879914</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5301916</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3510946</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4108499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5054351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4016141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1985029</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5494355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3525210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3604057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5838728</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3014551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5513372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5150995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3268272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4316551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5634057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158259</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.8405698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5377474</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2837950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0369908</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5325237</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3369439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4684522</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5579104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3930978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2371584</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5933493</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3377577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4498948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6203693</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3070580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.5474960</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5377049</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3210084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3926768</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5708827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3159786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4453758</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5960444</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2951684</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2232204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6224616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3484855</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4627811</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5950790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4084657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2162502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6318012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3534173</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2927973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6677063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3017365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4535291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5967157</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3314438</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3734201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6496991</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3141181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.0580807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6129146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2833581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9719106</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6049329</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3321817</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5653655</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6309534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3921743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2518177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6595490</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3406259</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4689544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6845580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3077701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.9850049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5933068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3243926</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3856373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6309581</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3124888</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3246560</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6575247</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3091625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2308146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6857217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3477261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4478199</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6536343</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4074365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1684745</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6934230</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3608185</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3533458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7252871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2987680</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6298300</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6533305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3213852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3878785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6933594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3151007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4937997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6769558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2814262</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9221380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6657535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3344951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3463450</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6890176</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3895955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2155516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7254170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3375411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3697211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7454826</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3065316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.9845533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6625390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3154229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2629620</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6890640</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3179449</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5032580</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7133592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2925754</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1310532</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7338279</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3462055</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4971076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7042347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4134512</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2196411</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7321954</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3523118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2092687</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7683378</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3011250</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4720008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6951726</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3308268</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3067615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7440006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3138631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.7663173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7115586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2815274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9566691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6956879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3333099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6147394</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7188508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3987584</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2832834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7383112</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3381531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3815034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7633879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3074939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2881205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.6663128</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3257989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3265537</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7044599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3064770</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2651519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7342632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3211507</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2295999</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7621189</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3485912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4604378</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7255511</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4179358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1637042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7647722</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3536711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3352581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7883995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2883081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1367837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7184722</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3170888</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3352109</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7363961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3028534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6437713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7624457</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2764019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9983916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7630416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3415996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.3143908</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7486670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4039153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1710242</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7917076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3494712</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2182356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8152009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3028925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9509852</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7338590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3203103</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0953211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7640158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3154819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5307510</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7751909</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2797148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8701839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7549860</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3378444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4593404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7686166</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4139136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2747104</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7864882</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3284928</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1798210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8089531</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3047856</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.6847330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7360872</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3172626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2617984</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7553698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3163602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5235835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7769096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2905601</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0907471</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7925354</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3432305</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7127377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7573920</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4277114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2232551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7678629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3655911</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2115180</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8154125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2974485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6044570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7448106</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3227786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.2697121</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7834509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3156560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2762452</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7528951</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2951699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9339170</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7383486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3276399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4491705</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7704184</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3840808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.2842402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7925198</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3339425</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.694567</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.096872996724e0 -4.689646022907e-1 -7.241437298383e-1 1.643337556815e0 2.966168035440e0 -1.495923135843e-2 2.507757603206e0 -1.187622703613e0 -4.601640527881e-1 -8.480181421542e-1 1.022263653540e0 -7.003348756016e-1 6.968700502065e-2 -2.062113387825e-1 -1.320365478816e-2 -2.211562187885e0 1.053512857116e0 -2.171274425987e0 1.512675397281e0 -1.565881248521e0 -9.620972013774e-1 -1.341458596235e0 1.003112164595e0 3.620712310368e-1 -3.544987309230e-1 -1.208111335201e-1 5.929180673537e-1 -5.985464110425e-1 6.784350248761e-1 4.834590300013e-1 3.708843997365e-1 -1.374339340554e0 -6.618920560009e-1 2.242833363828e0 1.603494669549e0 -1.057031241692e0 2.030379882781e0 -4.179503168738e-1 -8.129034480473e-1 -3.585948786789e-1 6.136280696519e-2 -3.133685678501e-1 1.861644733172e-1 1.227060660380e0 2.951591326707e-1 -2.747735280359e0 1.561637501927e0 -1.207576931406e0 4.095620998765e-1 1.277169374127e0 -7.021348536599e-1 
-8.644547760521e-1 1.229900549339e0 -1.901499819601e0 3.417386392714e0 -1.796423663806e0 -7.131820588115e-1 -6.203773989220e-1 3.555241742428e-2 9.654296444604e-1 -2.141323317702e-1 -1.468121708614e-1 4.489455676362e-1 -5.003714799169e-1 4.993920768915e-1 4.461177743154e-1 -1.271443855791e0 -9.088026306596e-1 -4.728273518510e-1 2.002591660753e0 1.984061541363e0 -6.288928815113e-1 1.721493983802e0 -3.542141392146e-1 -4.277107680158e-1 -1.082640865702e0 1.186464080172e0 -6.665494079038e-1 5.615370552747e-1 2.532987299047e-1 -1.263914707078e0 -4.161074002051e0 2.005711378260e0 -4.859866781666e-1 -1.458025911412e0 1.786431236151e0 5.598099289880e-1 1.545181964755e0 -7.724610109289e-1 7.429185264824e-1 2.396564625160e0 -6.726048417125e-1 -1.137899356918e0 -1.533215558007e0 -6.032316939924e-1 3.410811549017e-1 -2.070631704662e0 -1.779189558016e0 6.340506604714e-1 -4.256086148325e-2 -1.171561706969e0 -1.052657184504e-1 2.442943311590e0 -1.379417849649e-1 -1.129219217224e0 -1.907160596287e0 3.125993843915e0 
-5.449126758627e-1 -6.851075784966e-1 6.571421365088e-1 4.767035333533e-2 3.402488508728e-1 4.825685887584e-1 7.739147031487e-2 -5.991765637203e-1 -1.189178024417e0 7.317615382305e-1 4.046097961768e-1 -2.124462540840e-1 6.332581648908e-1 3.739675667133e-1 9.043017924023e-1 6.875545155551e-1 5.135008206660e-2 1.821037656255e-2 7.504479005033e-1 7.949124915950e-1 -3.999834232533e-1 2.400978564059e-1 2.673736314886e-1 -1.161540805007e0 1.121846695820e-1 -1.199718821285e0 -5.217752596982e-1 2.668272625592e-1 7.076148012863e-2 9.341623485874e-1 2.659970135894e-1 1.745551195181e-1 -2.129447491171e-1 -9.991392595485e-2 -7.170436543970e-2 -1.349169407949e0 -1.565277323240e-2 -7.497435370518e-2 -3.403625273504e-1 1.665104361032e-1 4.694030677015e-1 5.843467831288e-1 5.822676573283e-2 1.471139956730e-2 -2.197689161246e-1 3.817298480828e-1 -1.111701326314e-1 4.596110100531e-1 -9.731466344244e-2 4.903445857475e-1 1.589540384475e0 4.989320918185e-1 -5.308592347728e-1 -9.042994517551e-1 9.431583011044e-1 6.830779751744e-1 
2.297911196405e-1 1.980252259350e-1 -1.040379702065e0 6.047467462459e-1 -2.180975318053e-1 4.197938077740e-2 2.114138585334e-1 8.337785277818e-1 2.647683313833e-1 -1.986649979329e-1 3.319530513711e-1 1.516557203062e0 -3.406949258272e-1 -3.138732505199e-1 -3.308031341019e-1 -2.083013511281e0 6.245691670938e-1 8.696087067990e-1 -8.966905449059e-1 4.076456298305e-1 -8.473225144128e-1 2.410376734500e-1 -4.146094919852e-1 -1.229580466526e0 -4.914095921270e-1 3.412620187661e-1 -4.426372246772e-1 -1.795598050056e0 9.607601161754e-1 -4.451313386572e-1 -1.441112667304e0 1.193169372781e0 3.154036692033e-1 1.120166244537e0 2.051514537564e-1 2.077564586944e0 -1.042502973704e0 -4.112892051971e-1 -8.188422421846e-1 1.846457423164e0 2.847524263445e0 -3.357679088789e-1 -8.692065120525e-1 4.341426573734e-1 1.275096563339e0 1.859289541404e0 -1.631676151772e0 1.421620401296e0 -7.707681899992e-1 3.182563554474e0 7.053318405704e-1 -2.781530282233e-2 -3.409109192332e-1 -4.151311150007e-1 -3.800904980781e-1 -2.725674024428e-1 
-2.934828655451e-1 -3.410600444747e-1 -4.237276637383e-1 5.747725854997e-1 -3.711366622970e-1 2.870087803217e-1 4.533301196976e-1 -1.046483700013e0 -6.479151787464e-1 -2.329401718452e-1 -1.210723594522e0 -5.370887716983e-1 2.384518998611e-1 1.183041010811e-1 1.439692051821e0 -1.794501387694e-1 1.115144557782e-1 -5.527268808362e-1 -1.001213805904e0 -5.444523524496e-1 -4.814622900421e-1 5.489341016917e-1 -1.219315798313e0 -8.783517962948e-1 -6.241705870170e-2 4.318238289060e-1 -8.131813263805e-2 -2.071211109385e-1 1.418353108405e-1 4.905835408945e-1 1.129654804727e0 3.332254160357e-1 3.307301527855e-1 -5.659990745479e-1 -7.435178970032e-1 -1.005738326054e0 -2.371470650943e0 -1.568901880917e-1 3.518556549254e0 -1.713331192528e-1 9.236450935947e-3 3.582640732818e-2 1.275492440241e0 2.531534118636e-1 -5.056668856729e-1 -2.039285177857e0 -4.088917384432e-1 2.342744050971e0 1.082918083798e-1 6.192565180699e-1 -1.236905078386e-1 -1.171995752221e0 2.572503233500e-2 4.083704207114e-1 -7.729141403731e-1 
1.067729904708e-1 -4.701062420992e-2 -1.856532296243e0 2.480150175237e-1 -3.093153667405e-1 7.473550020844e-1 -1.260697606947e0 -8.742958772811e-1 8.675805207863e-1 9.781327259712e-1 -2.857446178532e-1 -7.036174539470e-1 -8.463790803921e-1 -1.185450376936e-1 -8.192087821393e-1 1.786368792757e0 1.572154971558e-1 1.993216669294e0 3.236624297764e-1 8.767496791097e-1 6.312956274765e-1 -5.062029455310e-1 -4.056145201572e-1 -3.453900378489e-1 -1.012061586256e0 -6.039937514507e-1 -7.558547718891e-1 -1.671916567830e-1 -8.891341825043e-1 1.012809733021e0 -1.229235976257e0 -4.505772189140e-1 -6.549206604190e-1 -2.914886640015e-2 5.972679395472e-1 4.130577949287e-1 5.699405823084e-1 3.078386564931e-2 -7.980214000938e-1 -4.613975408494e-1 -4.688913179494e-1 4.916946608215e-1 -1.706617745954e0 5.069306131681e-1 -1.243274394535e0 -1.002085608918e-1 7.118993471492e-1 1.048891137724e0 -1.297102383975e-2 5.124719062137e-1 1.641342808543e-1 -7.268335301907e-1 -3.550570835006e-1 2.189574024298e-1 9.771855737026e-1 
5.790591541627e-1 -5.643915297664e-1 -3.629645808631e-1 9.303066999495e-1 -1.184276516105e0 6.693519195552e-1 -2.287995478803e0 3.428383318332e-1 -5.464238248708e-1 2.409248537916e-1 5.773051334880e-1 7.053002303787e-1 -1.595138950695e-2 2.372256684839e0 -5.895206604614e-1 -2.567314405171e0 -1.777279067174e-1 -4.765891869690e-1 2.007896437535e-1 4.357235208407e-1 1.268927364322e-1 3.534749289198e-1 -5.894653010899e-1 5.959404523850e-1 3.585256216633e-1 6.544542720029e-1 5.529184950201e-1 -3.956557304308e-1 3.618824687053e-1 3.085111482481e-1 -4.181461959080e-1 -2.696354901838e-1 -1.044646145275e-1 3.867584288358e-1 9.835386639715e-1 -1.902820426824e-1 1.073155737586e0 -5.508150990553e-1 -3.933459618246e-1 1.464623082468e-1 3.855798004404e-1 -6.976642321146e-1 -1.375717510003e-1 1.098432300858e0 1.151600268112e-1 1.245677808399e-1 -5.966316711672e-1 -5.292893959739e-1 -4.199290742776e-2 1.068923698374e-1 6.482149632340e-2 -4.629075844873e-1 1.221834594905e-1 -1.029305183136e0 -2.091009451623e-1 
9.063458697841e-1 4.206360994740e-1 1.917872277449e-1 -2.066547308426e0 3.611981727341e-1 6.715622483060e-2 8.909655723995e-2 3.776358396418e-1 -7.750337656500e-1 -2.684085680621e-1 -4.216621388984e-1 -2.647875123001e-1 9.469869438854e-2 4.019256003080e-1 -2.686650978082e-1 1.380014900201e-1 -3.073355487514e-1 9.631335802054e-1 -4.652328592365e-1 -3.117376180217e-2 2.648887735077e-1 -1.351625605926e-1 -2.207903371540e-1 -5.803139420397e-1 -7.628230148423e-3 -8.029158135902e-1 -3.942181143247e-1 6.459121056672e-2 8.951612642069e-1 4.566545536079e-1 1.506700642236e0 2.568541434462e-1 -9.028096352330e-2 5.181019102391e-1 -5.437602287920e-1 -1.765099550194e-1 -1.517749978230e-1 -1.049143179498e0 6.441539931346e-2 -9.484671748076e-1 1.527224905892e0 1.883835836106e-2 -5.915507911595e-1 7.635148388170e-1 -1.568025745393e-1 -5.611441767761e-1 1.148993697294e0 -6.848253116824e-1 -1.000476929352e0 6.492594977630e-1 -1.632673016532e0 -8.172294080018e-1 -8.103099921944e-1 -2.881584010552e-1 7.362564620446e-1 
5.170482999802e-1 -3.100989388702e-1 -7.310261939162e-1 2.165902822834e-1 6.201587557135e-1 3.966796220238e-2 1.028661382584e0 8.383715661489e-2 -7.621886642212e-2 -8.681826993117e-1 -4.295703721812e-2 6.548259221345e-1 9.196522535134e-1 5.165429020220e-1 1.834809019093e-2 -3.242747191715e-1 -1.925606673403e-1 1.035133688870e0 -1.044715032134e-1 1.332120360974e-1 -8.976920322494e-2 -5.653651621218e-2 2.856300622237e-2 2.665723039578e-1 4.345251077351e-1 5.948589477944e-1 -1.516357923941e-1 -7.014170652207e-1 3.106960809251e-1 -1.135617929382e0 4.373392181307e-1 -8.532242494854e-1 -5.383007684506e-2 -1.199949284297e0 -1.095079742238e0 1.109815196333e0 1.834005645576e-1 -5.912856570792e-1 -9.406892286743e-1 -6.417757806338e-1 5.583469618078e-1 3.359472596082e-1 1.909912821959e0 -2.512665261300e-2 -6.762209000852e-2 -6.291680957199e-1 7.701969261652e-2 1.385752005760e-1 5.704161671241e-1 4.762123605376e-1 -1.910450359520e-1 2.134390736864e-1 -4.150979055599e-1 8.833455531773e-1 -2.967427428241e-2 
-1.277614262393e0 3.739439348628e-1 -5.753291709954e-1 6.901066674171e-2 5.870187398101e-1 3.923159327124e-1 4.878777835099e-1 -2.630428231666e-1 -6.635483379720e-1 4.675300342672e-1 -6.234700703196e-3 7.859264706063e-1 5.858053554016e-4 8.180584750369e-2 -1.410200801615e-1 -1.237146164726e0 2.808839462268e-1 -2.088545591238e-1 -5.894562856259e-1 -3.660810207340e-1 -4.073471793766e-1 6.882045623961e-1 -2.709342139900e-1 7.897491359914e-1 2.858274442412e-1 6.607182483940e-1 6.891714908463e-2 1.087871267294e-1 -3.605502737007e-1 -3.988267469022e-1 4.643270545116e-1 -2.325865295292e-1 -1.073016049727e0 -5.766179587931e-1 7.009313784940e-1 6.282538536604e-1 -2.767481839815e-1 6.402676526956e-1 -1.370984960021e0 9.393158073923e-1 6.088539364342e-1 -7.367797643749e-1 6.119205647721e-1 -9.163970826927e-1 -3.513762381807e-1 2.730549855146e-1 1.494021164410e0 1.363243331539e-2 2.853298991539e0 3.395533792746e-1 5.203866522471e-1 1.502409068293e0 -5.091781655048e-1 6.361297351922e-1 2.116069082588e0 -1.955505800188e0 
5.495387949514e-1 1.931798594881e0 1.122646517654e-1 1.969355993988e-1 8.552779997482e-1 -2.747513814277e-1 -1.083678321276e-1 8.214692094400e-2 8.894089290392e-1 1.856126184047e0 -1.356099704497e0 1.585341786248e0 -1.803173305737e0 -4.500517881058e0 -8.778552817476e-1 9.019266639724e-1 -9.564760226888e-1 3.746088512254e-1 1.777474670358e0 5.248674128237e-1 4.444399249809e-1 2.192883069565e0 -1.629297015887e0 -5.874863562002e-2 -5.477880517758e-1 -5.225363819155e0 -5.836920838977e-1 -9.291143376738e-1 1.157338907240e0 -6.980191786347e-1 -3.885451210215e-1 9.596763828269e-1 3.475390351244e-1 -2.215530852486e0 1.821149432749e0 -2.400418420430e0 -3.367957318771e-1 2.014589093191e0 -1.735879148938e0 -1.287489584022e0 2.417178828417e0 -5.636878346360e-1 6.347230439968e-1 -1.846765156367e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.288968779151e-1 -1.865906986190e-1 6.519866199152e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.225363819155e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.975722492305e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.225363819155e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015454654186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098576548633e-1 5.042399007821e-1 4.723743427238e-1 7.768712218078e-1 4.527067822037e-1 4.916138488698e-1 1.599103983416e-1 4.866295061533e-1 4.856621151177e-2 3.204309362088e-2 3.294653850225e-3 3.098005332917e-2 4.636698612882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000619446142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784840726414e-1 5.181452499719e-1 4.619814847668e-1 7.360679994912e-1 4.238599082290e-1 4.776160298270e-1 1.904141562831e-1 5.474676403120e-1 4.570276856488e-2 2.568591738039e-2 3.332593660007e-3 3.952034091705e-2 5.234128409756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963136663555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.758442803482e-1 6.011212567030e-1 3.846450834815e-1 5.662193734658e-1 3.732832725611e-1 5.419207999142e-1 2.873196763580e-1 5.504991852887e-1 4.859262638837e-2 6.076148668131e-2 6.025227111537e-2 5.709791942461e-2 5.557943182433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053625424871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968130258365e-1 5.016689933389e-1 4.747835214123e-1 8.096399278070e-1 4.849711588156e-1 4.801420651314e-1 1.799023845081e-1 4.661750992887e-1 4.821541110491e-2 3.035969844950e-2 6.088442450957e-3 2.793240206393e-2 4.693329466297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014625517538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655284929986e-1 5.358182591395e-1 4.584515684036e-1 7.419937833769e-1 4.676937085951e-1 5.083638122751e-1 1.797226251465e-1 4.891634421033e-1 4.838926902348e-2 3.517112382586e-2 8.117470956302e-3 2.847043880868e-2 4.774152288512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919133337260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.587325852395e-1 6.150225165551e-1 3.753358749541e-1 5.675903214205e-1 3.880297678516e-1 5.280249070920e-1 2.779634819106e-1 5.307970555246e-1 5.348320856133e-2 5.837937648770e-2 5.847617929830e-2 5.907877059175e-2 4.821929177259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931932607441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.392313129250e-1 5.798183502491e-1 4.554789920510e-1 6.084767288370e-1 4.072878585626e-1 4.909893873454e-1 2.013943036411e-1 5.497923257330e-1 4.757990044944e-2 3.190783748273e-2 2.554642030458e-2 4.604785303594e-2 4.838133682422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983763818754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700286262677e-1 5.308793655089e-1 4.360525028246e-1 6.988801757218e-1 4.282910736224e-1 5.204739112313e-1 2.040214747117e-1 5.181047618979e-1 4.713350095332e-2 3.541054301134e-2 8.648170276480e-3 3.612815454017e-2 4.971155818654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984683731502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599276150696e-1 5.285410420193e-1 4.407809558898e-1 7.246425000360e-1 4.307787532564e-1 5.164602980121e-1 1.957926005428e-1 5.191674996073e-1 4.839817041682e-2 3.356802188785e-2 4.219169708685e-3 3.506881905422e-2 4.733828600114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977939872006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819861187310e-1 5.199996152429e-1 4.346447899774e-1 7.124592498221e-1 4.342215183193e-1 5.033933829569e-1 1.996411648245e-1 5.206134095301e-1 4.585635062097e-2 3.324194285485e-2 6.018192408270e-3 3.676879514224e-2 4.909534157515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028591504056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770126749644e-1 5.167747924753e-1 4.510734130038e-1 7.588882350099e-1 4.755329612050e-1 4.985413806197e-1 1.889064348843e-1 4.900952053785e-1 4.660575844704e-2 3.420549458551e-2 7.424493287641e-3 3.338759402186e-2 5.014306617290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943251665876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014331336496e-1 5.864707324993e-1 4.027830643942e-1 5.648695473278e-1 3.872929667106e-1 5.339072117685e-1 2.706271710186e-1 5.409635487252e-1 4.776863801267e-2 4.840179125849e-2 5.317785908859e-2 5.325302836337e-2 5.230297305903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007914717729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960660761757e-1 5.115609066978e-1 4.474164157483e-1 7.577708970648e-1 4.533349854212e-1 5.072866266888e-1 1.701464162639e-1 4.986928990457e-1 4.823952912099e-2 3.281322804873e-2 3.135989671961e-3 3.246615925028e-2 4.898458853065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007297128547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740678168892e-1 5.226890386669e-1 4.465887790046e-1 7.389916061738e-1 4.331506889158e-1 5.030046262543e-1 1.877049159411e-1 5.356612051523e-1 4.819439277686e-2 2.700139393467e-2 3.808494608929e-3 3.663864040277e-2 4.979552982626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974841925398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863150563034e-1 5.935722532314e-1 3.818733213975e-1 5.648001271830e-1 3.790591610517e-1 5.466327176848e-1 3.012410003445e-1 5.274926665752e-1 4.949043582142e-2 6.636412459376e-2 6.536550694124e-2 5.804674034956e-2 5.458881392049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051281868148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802149675410e-1 5.122014205205e-1 4.694922302650e-1 7.929267700690e-1 5.106182199062e-1 4.764428576139e-1 1.887042387254e-1 4.612582815807e-1 4.618216600097e-2 3.073511220748e-2 6.992977317560e-3 2.692105373391e-2 4.859157266640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017200518001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723025813267e-1 5.394957228665e-1 4.555852986531e-1 7.470077784668e-1 4.893816632863e-1 5.077769150895e-1 1.666443242383e-1 4.710476026933e-1 4.760565112028e-2 3.625605913083e-2 1.001102420353e-2 2.715568511718e-2 4.693021180838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896725052316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.698837765444e-1 6.081756024258e-1 4.089464053019e-1 5.466142087506e-1 3.989359338029e-1 5.085718367082e-1 2.826466262600e-1 5.155419433678e-1 5.130446904145e-2 5.436965184827e-2 5.153719797719e-2 5.445072924350e-2 4.574667104382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999095272899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652770507748e-1 5.520183987204e-1 4.941060976989e-1 6.854688209607e-1 4.476228311846e-1 4.622655084501e-1 1.863645668214e-1 5.282603226671e-1 4.541724503531e-2 2.750244160537e-2 1.347979083676e-2 4.153020190488e-2 4.978199623886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956543747991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731831111554e-1 5.302515326122e-1 4.180466190049e-1 6.801020718213e-1 4.242633364874e-1 5.322588833611e-1 2.028700193439e-1 5.164174106279e-1 4.773505684278e-2 3.921936850460e-2 1.031247352355e-2 3.377121760188e-2 4.811264710366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984362135444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663961052935e-1 5.244154637438e-1 4.389681077530e-1 7.324690342085e-1 4.293020203172e-1 5.163425792228e-1 1.913738332602e-1 5.208192540687e-1 4.803958111682e-2 3.138244043755e-2 3.287730625083e-3 3.391475623396e-2 4.765122916300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968378817263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897658312991e-1 5.203552946738e-1 4.422129862042e-1 7.000430661102e-1 4.310412428711e-1 5.014509504702e-1 1.865627544461e-1 5.234264584637e-1 4.536563143295e-2 3.408038379006e-2 6.816406123536e-3 3.740486011060e-2 4.985295126773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009103798094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777505534733e-1 5.182141089687e-1 4.414454504217e-1 7.512044071972e-1 4.592868651306e-1 4.971045375080e-1 1.919171491990e-1 5.063054849928e-1 4.529450522217e-2 3.080056503534e-2 3.885020670077e-3 3.639141368490e-2 4.950373659029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022304300583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838890497815e-1 5.251003855629e-1 4.738942262681e-1 7.523766754919e-1 4.781218851728e-1 4.839891694325e-1 1.702481262326e-1 4.893213415333e-1 4.517329463932e-2 3.167707064803e-2 7.983463257365e-3 3.134595390029e-2 4.918365866232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010091200752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799787670923e-1 5.158118758901e-1 4.265442514289e-1 7.410414698197e-1 4.634527642844e-1 5.247262105500e-1 1.919943464442e-1 5.018793079737e-1 4.910754575051e-2 3.430937639606e-2 3.685580362827e-3 2.922272187302e-2 4.833698288637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009507854990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936057322550e-1 5.127680437688e-1 4.558858751889e-1 7.568000379055e-1 4.481018861577e-1 4.866346132437e-1 1.713726068167e-1 5.185806713494e-1 4.795559402703e-2 2.930795915868e-2 2.967004050389e-3 3.586827893610e-2 4.965955213237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937338332941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.664058401372e-1 6.061571494837e-1 4.118939007729e-1 5.521760071799e-1 3.991352262880e-1 4.979380207539e-1 2.961714893205e-1 5.212153419308e-1 4.356236825765e-2 6.574070832911e-2 6.151894196408e-2 5.859685641342e-2 5.682648211013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954090727993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.580864737884e-1 5.689883115789e-1 4.432755150863e-1 6.112245426431e-1 4.487102925942e-1 5.097785875115e-1 1.980997770836e-1 5.228366514795e-1 4.643003367418e-2 3.466844486833e-2 2.192661714651e-2 4.017440165694e-2 4.989107888115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003373983537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176055843632e-1 5.693332151641e-1 3.651629178988e-1 6.407503993706e-1 3.987045556441e-1 5.574644140969e-1 2.802861007026e-1 4.883917077643e-1 5.407575244382e-2 6.576099479361e-2 5.732393294226e-2 5.220911737861e-2 5.630529097438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996629577088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.365850976916e-1 5.615230924128e-1 4.198701628025e-1 6.092279227835e-1 3.864279868388e-1 5.182764797815e-1 2.943394284413e-1 4.841133231057e-1 5.292444447223e-2 6.050843487548e-2 6.136451877253e-2 5.897635279831e-2 5.249233231143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.055112301465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652152970737e-1 5.197543747652e-1 5.062658682823e-1 8.020337763820e-1 4.731487342074e-1 4.458515565780e-1 1.872532348883e-1 4.931434691188e-1 4.597282510421e-2 2.579416113581e-2 7.250799611148e-3 3.351625783031e-2 4.991194648801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964186636596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796878112230e-1 5.226601375432e-1 4.268925975296e-1 7.032346030786e-1 4.481035104677e-1 5.166354631303e-1 1.907825834759e-1 5.059452144868e-1 4.774988953990e-2 3.469803092359e-2 4.273031377993e-3 3.743267947092e-2 4.609108434836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005383355068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681058282132e-1 5.217657879875e-1 4.540314327331e-1 7.418337636215e-1 4.334186094289e-1 5.013043525252e-1 1.944429537425e-1 5.200794952114e-1 4.776994158415e-2 3.324064456304e-2 3.452445650876e-3 3.589606983232e-2 5.004202997419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996952683837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907590740416e-1 5.180695507186e-1 4.448106922679e-1 7.212776885414e-1 4.857241153050e-1 5.126054043474e-1 1.877455078512e-1 4.698526878335e-1 5.236034118560e-2 3.556629845795e-2 6.901473844275e-3 2.775718447793e-2 4.352266496431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029581499413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794076713742e-1 5.138150368904e-1 4.617394787261e-1 7.840058031142e-1 4.707223320150e-1 4.991322020279e-1 1.826845300413e-1 4.734847628187e-1 4.843359125634e-2 3.240455426155e-2 4.947521238257e-3 3.030834739796e-2 4.849566825104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955948149471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013542342702e-1 5.911152034333e-1 4.046048539851e-1 5.643154026603e-1 3.850173030709e-1 5.269078505226e-1 2.681162042677e-1 5.495010735268e-1 4.742862251682e-2 5.019167206259e-2 5.983110347158e-2 5.448330097339e-2 5.308132470949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974860259116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980272298664e-1 5.135575562623e-1 4.545362267245e-1 7.158185945334e-1 4.520820477052e-1 5.063268824776e-1 1.751874060688e-1 4.906682350267e-1 4.899114822500e-2 3.772718084757e-2 3.944432922228e-3 3.342931415707e-2 4.456400429882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004723187330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080606303874e-1 5.028371720422e-1 4.586857971343e-1 7.763210645071e-1 4.601196089609e-1 4.830940785896e-1 1.641707838232e-1 4.914756843186e-1 4.584566829903e-2 3.264598962727e-2 2.840216425449e-3 3.131606511639e-2 4.731042809830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991664119573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883692941926e-1 5.135726515724e-1 4.443309937867e-1 7.602054634069e-1 4.516855678311e-1 4.938611359602e-1 1.693003967247e-1 5.062443749447e-1 4.498206733894e-2 3.336755828732e-2 1.921530899990e-3 3.462352799939e-2 4.919955662832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998713858027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770055129116e-1 5.183247600175e-1 4.522080135860e-1 7.486061036499e-1 4.286219258298e-1 5.097161989545e-1 1.839707164035e-1 5.134050367213e-1 4.961246489323e-2 3.484778645233e-2 2.503070693299e-3 3.360587287143e-2 4.628639504273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987102256136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852926818625e-1 5.174814568168e-1 4.552240666450e-1 7.407843872408e-1 4.507458857156e-1 4.986423244394e-1 1.745010847799e-1 5.010188125054e-1 4.667087886311e-2 3.248860509795e-2 3.858254182349e-3 3.367136863748e-2 4.672244934969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995751614920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879703975656e-1 5.116661768746e-1 4.485950081527e-1 7.855790086453e-1 4.604889623963e-1 4.896266656736e-1 1.669095220276e-1 4.880137086583e-1 4.616944439987e-2 3.152737831440e-2 2.505139062830e-3 3.006907821817e-2 4.663112493026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991936119698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938877559587e-1 5.132518729406e-1 4.529898462111e-1 7.504046308174e-1 4.643831553450e-1 4.952669521913e-1 1.665295630040e-1 4.908190398091e-1 4.587919305379e-2 3.508329062124e-2 3.079904582178e-3 3.423300345895e-2 4.612791170460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026895167958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949107233693e-1 5.109014457473e-1 4.601222838435e-1 7.864577779124e-1 4.544258586086e-1 4.712148371210e-1 1.775171722754e-1 5.064773064764e-1 4.579714827300e-2 2.817778729336e-2 6.787516539745e-3 3.536123950098e-2 4.874407099713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003526809250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022683317209e-1 5.109637024179e-1 4.659520942582e-1 7.396537215077e-1 4.426313708508e-1 4.776897724305e-1 1.761617385640e-1 5.239367872905e-1 4.603162132388e-2 2.864287616279e-2 4.786042963745e-3 3.551838171798e-2 4.929036804104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991404627639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890093483713e-1 5.133445351670e-1 4.401714743222e-1 7.626953928665e-1 4.488253727172e-1 5.021644837879e-1 1.722443127059e-1 5.029263782202e-1 4.623104808456e-2 3.109154456634e-2 2.303231754013e-3 3.251551933859e-2 4.788198573703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980179398673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068334027432e-1 5.089249162773e-1 4.504506634102e-1 7.372770786211e-1 4.546763247155e-1 4.941846941603e-1 1.693254343146e-1 4.916676398617e-1 4.680047981308e-2 3.412771312604e-2 4.560540402098e-3 3.482580340939e-2 4.652470781879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035205973089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007833365861e-1 5.058253822822e-1 4.641189513185e-1 8.014009981420e-1 4.629913026240e-1 4.678185206396e-1 1.750362796279e-1 4.962212267826e-1 4.642926488850e-2 2.595160827990e-2 7.218743724643e-3 3.391725350847e-2 4.749310468430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973075764013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919784756692e-1 5.163263678207e-1 4.523293006125e-1 7.202028158951e-1 4.402483536109e-1 4.973550046174e-1 1.805349803823e-1 5.079151424753e-1 4.668412804627e-2 3.469017801774e-2 4.619279578152e-3 3.319664149842e-2 4.699509578848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995859439878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864443151913e-1 5.139414455648e-1 4.459731743824e-1 7.561209226751e-1 4.482914672522e-1 4.980766130422e-1 1.775724214333e-1 5.078701317267e-1 4.665302361475e-2 3.168863647204e-2 2.397424569280e-3 3.288246787554e-2 4.794739607805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983558916325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859543223961e-1 5.170485298456e-1 4.517224108984e-1 7.492971493063e-1 4.510369910016e-1 4.923708494410e-1 1.687659983037e-1 5.034530834995e-1 4.515513885124e-2 3.205663593730e-2 2.208217197493e-3 3.759448860200e-2 4.689510104464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021325280652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995027852133e-1 4.998641716911e-1 4.576229034943e-1 7.905995856917e-1 4.437845078299e-1 4.792030284660e-1 1.827515693881e-1 5.067267737165e-1 4.589191000369e-2 2.941622572034e-2 2.985591003999e-3 3.485930980846e-2 4.811691862516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993992845141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747936971091e-1 5.179683523741e-1 4.358758301124e-1 7.650553214539e-1 4.583764599777e-1 5.150604128173e-1 1.803753601803e-1 4.876104096825e-1 4.897274897527e-2 3.108783962295e-2 3.135448346469e-3 3.054899452031e-2 4.513196996875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990332146757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727608160711e-1 5.216631008465e-1 4.394682943555e-1 7.562912263484e-1 4.541780281046e-1 5.063764882901e-1 1.762338740792e-1 5.015291910234e-1 4.740093666565e-2 3.148696039614e-2 2.837350748916e-3 3.262613657944e-2 4.747974324790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989140442378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807743141611e-1 5.199470661180e-1 4.436888181623e-1 7.292413617597e-1 4.511786390406e-1 5.109316751519e-1 1.779768184395e-1 5.063319696906e-1 4.773748100111e-2 3.468785609341e-2 3.104859123498e-3 3.618566956605e-2 4.735391407032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014486723223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827825176856e-1 5.278162486482e-1 5.155810106801e-1 7.397750795131e-1 4.552047559496e-1 4.500476696307e-1 1.724786944158e-1 5.136680347710e-1 4.536907189550e-2 2.131995314435e-2 6.978091369277e-3 3.467003497852e-2 4.879556054153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984467408404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013805494838e-1 5.107904994709e-1 4.461997606913e-1 7.400531139892e-1 4.461265707315e-1 4.995431248068e-1 1.743051052708e-1 4.988733498011e-1 4.849459993031e-2 3.406400057333e-2 5.280763677608e-3 3.348812830616e-2 4.586784167114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984915199046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830246811761e-1 5.169165907832e-1 4.355126569848e-1 7.476748290195e-1 4.453969570359e-1 5.071939902378e-1 1.728485044121e-1 5.122275042643e-1 4.631185857895e-2 3.309109588237e-2 2.550503052362e-3 3.367340965269e-2 4.849261796631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992023173860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903943039469e-1 5.126103395115e-1 4.453277782245e-1 7.395682867376e-1 4.527615617847e-1 5.021229796470e-1 1.820833784575e-1 5.014197141711e-1 4.808051440262e-2 3.401576699840e-2 3.707696397668e-3 3.229757089690e-2 4.763328268375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987302953921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957392006164e-1 5.122167857658e-1 4.470912898575e-1 7.285822597689e-1 4.477790234663e-1 5.134402149791e-1 1.844657568754e-1 4.902216910384e-1 5.007458417075e-2 3.832204612236e-2 3.740405835934e-3 3.133374762914e-2 4.429594779449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971298122269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714374612579e-1 5.317671021825e-1 4.265914995305e-1 6.990836457206e-1 4.287907206288e-1 5.093946993307e-1 1.924654244670e-1 5.339497824952e-1 4.763344162413e-2 3.704361462344e-2 7.760383818635e-3 3.617063117112e-2 4.920971541822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004465716484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946798315662e-1 5.114758074796e-1 4.462829799627e-1 7.582851164616e-1 4.541060749610e-1 5.055906133722e-1 1.732899142694e-1 4.944529982863e-1 4.788165810027e-2 3.648718465712e-2 3.138779765614e-3 3.256989111015e-2 4.622486649235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985476559791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844471921037e-1 5.158238695288e-1 4.347451499591e-1 7.658216382257e-1 4.461668838643e-1 5.092598903117e-1 1.670481627503e-1 4.994017165210e-1 4.766759828268e-2 3.498247623717e-2 2.147988652942e-3 3.169277282294e-2 4.627122053091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013693125393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.569299325712e-1 5.266165970286e-1 4.250557759923e-1 7.358244092192e-1 4.401029239074e-1 5.357903186591e-1 2.028699183228e-1 5.158023894162e-1 5.100469534918e-2 3.864513982864e-2 2.454260897728e-3 3.484909588955e-2 4.774766831093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996634944025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673855505405e-1 5.252233986731e-1 4.618344630854e-1 7.423000273631e-1 4.441068883089e-1 4.869262729006e-1 1.860824502981e-1 5.149946099798e-1 4.565715601122e-2 3.039307297756e-2 4.145759185953e-3 3.877380935361e-2 4.881148534752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001848747431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733877960372e-1 5.189563548199e-1 4.577667531834e-1 7.696707509446e-1 4.398760309162e-1 4.938383114426e-1 1.801463394506e-1 5.054332126933e-1 4.689188988697e-2 3.248108593855e-2 3.036245002223e-3 3.281642990631e-2 4.754754720894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993793680339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884190469149e-1 5.127189578433e-1 4.190389516184e-1 7.512860337798e-1 4.625802423743e-1 5.239156946595e-1 1.838751034476e-1 4.908623550289e-1 4.743395015277e-2 3.557707193088e-2 3.434882145634e-3 2.670885480959e-2 4.794253563333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037150279229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415205970995e-1 5.530620419445e-1 4.145953306340e-1 6.349052643645e-1 3.887549953144e-1 5.260447752688e-1 2.902118488782e-1 4.958823263242e-1 5.397936418985e-2 5.980530149650e-2 6.443935611630e-2 5.911877629869e-2 5.483030129955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004378368172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133769330816e-1 5.075675775776e-1 4.797149137804e-1 7.512577378677e-1 4.481385827972e-1 4.628060483657e-1 1.681102548639e-1 5.097536364605e-1 4.611173404129e-2 2.646357261623e-2 4.596173002129e-3 3.769629912068e-2 4.878490459762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025220396050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939962471945e-1 5.109518031582e-1 5.077221814833e-1 7.779217082286e-1 4.416615755787e-1 4.368468680220e-1 1.728647102698e-1 5.205789820110e-1 4.492049566016e-2 2.520279893563e-2 4.607631952835e-3 3.798806027261e-2 4.995733328281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040244100591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.368849156192e-1 5.518897617856e-1 4.161141990634e-1 6.222711576680e-1 4.086632890164e-1 5.171349679216e-1 3.053569953745e-1 4.855004101637e-1 5.132291702086e-2 6.920430153784e-2 5.979320904263e-2 5.442396114291e-2 6.168401523432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022323087045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049930832728e-1 5.065973548559e-1 4.562970480454e-1 7.675493961426e-1 5.073983637874e-1 4.949754649384e-1 1.752558516582e-1 4.552616067134e-1 4.675487353480e-2 3.227544453208e-2 5.722923734920e-3 2.456756187481e-2 4.467411395406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026649033244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887180598559e-1 5.155262456049e-1 4.800988823209e-1 7.649764175305e-1 4.828666705433e-1 4.925967309988e-1 1.823215817406e-1 4.617478468856e-1 4.808017291027e-2 3.256810922049e-2 7.104409752520e-3 2.581974875354e-2 4.422415712624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994861307401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828767688146e-1 5.161988514010e-1 4.393049789522e-1 7.533311562451e-1 4.546887928298e-1 5.068497867069e-1 1.793698433377e-1 4.973963406026e-1 4.636343268920e-2 3.371889161607e-2 2.927291526583e-3 3.377887692625e-2 4.805629575256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988020735815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796076604654e-1 5.188823018801e-1 4.385685770560e-1 7.342713842401e-1 4.405661132342e-1 5.083599506988e-1 1.882697102422e-1 5.130195123038e-1 4.623328321796e-2 3.357559355360e-2 4.510667904528e-3 3.359918701574e-2 4.855679400307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011189519432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841427839694e-1 5.196963069957e-1 4.671835535426e-1 7.609932146320e-1 4.669707536639e-1 5.022889824707e-1 1.702008728748e-1 4.752147538947e-1 4.928478071456e-2 3.561731112246e-2 4.896529740309e-3 2.909131860429e-2 4.560835720642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.887110011944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.158392827400e-1 5.966747666614e-1 4.323233217665e-1 5.547745683552e-1 3.819793925194e-1 5.431193353968e-1 2.174273591702e-1 5.334492098584e-1 5.245271229145e-2 3.860103387560e-2 2.691001844206e-2 4.340194499466e-2 5.015706587210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039787073125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955420611944e-1 5.811449862560e-1 3.825781149888e-1 5.935604678482e-1 3.921674691371e-1 5.131367974850e-1 3.203466211796e-1 5.478636221628e-1 6.206930723947e-2 6.069707336404e-2 6.829675228783e-2 6.924404543985e-2 5.313975454183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953253638127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.272935455664e-1 5.727839836882e-1 4.069723216929e-1 5.929383352400e-1 4.139901504616e-1 4.950719033261e-1 2.526695584953e-1 5.404584278299e-1 5.159764295891e-2 4.491487917782e-2 5.214878882132e-2 5.484753022200e-2 4.756657064720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006098076265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819738920445e-1 5.124349007472e-1 4.497190326165e-1 7.699898349853e-1 4.405013309587e-1 5.100064613678e-1 1.807549856092e-1 4.939410915702e-1 4.967757384512e-2 3.650439367307e-2 3.703870802161e-3 3.147342250825e-2 4.541728553724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.877542705090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.284940511697e-1 5.942405951617e-1 4.425042456932e-1 5.392402397080e-1 4.018915391147e-1 5.244235315019e-1 2.194172576760e-1 5.163277173376e-1 5.026012264995e-2 3.835586217772e-2 2.964771885198e-2 4.297094993867e-2 4.976887410892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976752469848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892201215427e-1 6.195185152283e-1 4.243761245303e-1 6.188307248429e-1 4.820227725644e-1 5.567935186165e-1 1.854942499104e-1 4.853436186453e-1 5.080417282083e-2 5.675477175949e-2 2.637761428564e-2 3.111240997592e-2 5.010385512552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019669308010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717084790881e-1 5.122873427979e-1 4.400687199885e-1 7.600761805280e-1 4.333012371654e-1 5.037792099297e-1 2.110207002886e-1 5.203632681315e-1 4.583623248976e-2 3.088701701301e-2 3.675015535751e-3 3.770470942187e-2 4.896119563192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983201823237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682744514885e-1 5.261393331038e-1 4.356169476410e-1 7.225738122909e-1 4.382002764161e-1 5.177416979091e-1 1.856321296468e-1 5.184102951565e-1 4.789643694140e-2 3.447985195650e-2 2.621503066724e-3 3.774428929742e-2 4.787079832207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945745652959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563565554345e-1 5.785150163273e-1 4.464998039948e-1 6.286122238196e-1 4.964162848201e-1 5.083103138415e-1 1.744481993619e-1 4.610393023772e-1 4.611613292007e-2 4.487262299989e-2 2.752108004018e-2 2.839218827490e-2 4.864592874662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.088187038125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.093277158773e-1 5.715157772818e-1 3.950794134197e-1 6.002084197734e-1 4.091305044996e-1 5.271319696177e-1 3.378501977270e-1 4.751726810639e-1 6.335063558377e-2 8.726868745253e-2 8.438427025435e-2 7.221323188405e-2 5.555353369009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021404758114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906800587866e-1 5.202791076274e-1 5.197406511684e-1 7.610976713380e-1 4.463960280244e-1 4.455383777020e-1 1.728004669634e-1 5.130726458151e-1 4.415676692849e-2 1.919917413538e-2 6.625967144903e-3 3.417844821002e-2 4.763939427004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989269431591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025583931702e-1 5.096817540067e-1 4.609823405304e-1 7.404649325340e-1 4.522712480061e-1 4.924900981790e-1 1.710914159749e-1 4.944048456647e-1 4.795536838969e-2 3.350708431602e-2 3.649145396224e-3 3.368737345804e-2 4.652543196512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036414132508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.690824834107e-1 5.970548810197e-1 3.738185945271e-1 5.674029121209e-1 3.967831722743e-1 5.441050820320e-1 3.323391763278e-1 5.124291646655e-1 5.731278598107e-2 8.072536290100e-2 7.931784545040e-2 7.483403169779e-2 5.120864009988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005368093618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145296305070e-1 5.103724220713e-1 4.548852793358e-1 7.346124498102e-1 4.774039520392e-1 5.077280708920e-1 1.734138451429e-1 4.690968911041e-1 4.918909596690e-2 3.018918948314e-2 8.151546194963e-3 2.908008305056e-2 4.671563802034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989994045677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038535578350e-1 5.066639816556e-1 4.504868830066e-1 7.535343395531e-1 4.479860032633e-1 5.021038689039e-1 1.759878944335e-1 4.864835272319e-1 4.897459630637e-2 3.435862201489e-2 3.322658905816e-3 3.149724056826e-2 4.474087199930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986615320107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666419755260e-1 5.235392331605e-1 4.280905611007e-1 7.463875712781e-1 4.401502676094e-1 5.213983241796e-1 1.827532652495e-1 5.113996823343e-1 4.815639906328e-2 3.498578647527e-2 1.888456953087e-3 3.445764413692e-2 4.676615304030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040947115275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784449814702e-1 5.181636555842e-1 4.656091593229e-1 7.662478202150e-1 4.681394928865e-1 5.091517214480e-1 1.871199194109e-1 4.791375182828e-1 5.192365089057e-2 3.098258330226e-2 8.809702616124e-3 3.044477439829e-2 4.677213544714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.914372565802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.278357896956e-1 5.863422987338e-1 3.953213235514e-1 5.829531566097e-1 4.508037512443e-1 5.470639771411e-1 2.089371541729e-1 5.075683449619e-1 4.694579367078e-2 4.807944668470e-2 3.132279325904e-2 3.079273677415e-2 5.040599930267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019021548101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826981437212e-1 5.104800012078e-1 4.399647052954e-1 7.703048871246e-1 4.517276819149e-1 5.006434626059e-1 1.900497355928e-1 5.071944804149e-1 4.689796297405e-2 3.150678772891e-2 3.327039679139e-3 3.515674265576e-2 4.906991718579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998146607706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876211129772e-1 5.138102626732e-1 4.515863395726e-1 7.465214387064e-1 4.303606058138e-1 5.148875364035e-1 1.783205044945e-1 5.085234853947e-1 4.852074033661e-2 3.664160487421e-2 3.588148998530e-3 3.091069897940e-2 4.685412848156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008981565918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841468514537e-1 5.195019574591e-1 4.627305592319e-1 7.356666734084e-1 4.575770244730e-1 5.098347024194e-1 1.848427167455e-1 4.909449730219e-1 4.800038766525e-2 3.499594618695e-2 6.809090747453e-3 2.716762607562e-2 4.676305703022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002320254203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.780938722725e-1 5.924237000062e-1 3.678342137130e-1 5.713243416310e-1 3.813008626745e-1 5.248777380092e-1 3.092463042627e-1 5.739779966535e-1 5.525866817396e-2 5.572604926735e-2 7.039793087741e-2 7.087541310510e-2 5.098316355673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966143398060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955019112647e-1 5.854828649800e-1 3.745402146608e-1 6.010722299448e-1 3.934616371350e-1 5.130900414481e-1 2.752765937094e-1 5.585298121310e-1 5.467216337082e-2 5.464845264754e-2 5.328764451690e-2 5.676856596946e-2 4.981126628179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016992093544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811005567097e-1 5.166519354502e-1 4.601997384070e-1 7.645192639623e-1 4.599649902134e-1 5.096677931915e-1 1.785568706898e-1 4.826224304996e-1 4.963433807870e-2 3.521431548305e-2 4.778353540100e-3 2.876116889179e-2 4.532033842663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015723064523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093326507357e-1 5.089497010266e-1 5.220994460697e-1 7.645583566560e-1 4.717380929880e-1 4.288704759607e-1 1.619396447700e-1 4.939411705231e-1 4.297723888914e-2 2.202614386153e-2 5.980955860841e-3 3.511807708567e-2 4.819111009619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997535007738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721026733238e-1 5.218457881326e-1 4.368578691690e-1 7.552188246431e-1 4.599815122363e-1 5.112212590008e-1 1.789180070654e-1 4.928378825093e-1 4.799364812399e-2 3.516709957812e-2 2.864071409096e-3 3.428752237113e-2 4.823885017547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987711682120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678679506181e-1 5.240047233487e-1 4.334253304406e-1 7.278061548276e-1 4.344363465414e-1 5.136848316769e-1 1.956668496724e-1 5.222485528538e-1 4.631248211194e-2 3.356134053283e-2 3.749823783480e-3 3.589819530494e-2 4.904910040764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992634789071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696141951803e-1 5.212698047608e-1 4.418696800344e-1 7.519379413929e-1 4.324106569361e-1 5.113538278011e-1 1.868605940507e-1 5.156014765379e-1 4.752879683367e-2 3.080960355779e-2 2.790330640301e-3 3.335565554153e-2 4.723222580398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989989868776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949670943523e-1 5.112379292335e-1 4.485616935642e-1 7.599139029758e-1 4.501248797795e-1 4.987350208656e-1 1.688673215531e-1 4.956186363965e-1 4.708292469648e-2 3.294683703469e-2 2.495684227689e-3 3.270042001495e-2 4.673752408167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989010560592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846631735236e-1 5.158218524852e-1 4.373857725203e-1 7.414210229316e-1 4.500715211229e-1 5.116908246043e-1 1.851246584683e-1 4.979984871003e-1 4.843806040920e-2 3.400953879195e-2 4.413073081497e-3 3.205916784697e-2 4.591340770539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990388440199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596478516056e-1 5.279263405387e-1 4.387914126070e-1 7.350849609003e-1 4.328882566887e-1 5.177397853022e-1 1.876342288927e-1 5.230189210721e-1 4.774404283444e-2 3.378014437989e-2 2.592752659858e-3 3.499201066665e-2 4.854773205041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988885698843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619143566156e-1 5.278107419542e-1 4.401050269640e-1 7.356714590298e-1 4.360961312242e-1 5.163866392639e-1 1.856403973778e-1 5.183513357455e-1 4.778685980964e-2 3.490283250314e-2 2.593187256159e-3 3.391695636635e-2 4.770977473268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001925559049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.623255686235e-1 5.224046607978e-1 4.438702308567e-1 7.449389687184e-1 4.209754481158e-1 5.172375531086e-1 1.975536486726e-1 5.244149990693e-1 4.884924394656e-2 3.497110826746e-2 2.934742017221e-3 3.403062094770e-2 4.741876590729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991721618856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593420601059e-1 5.269767526954e-1 4.335148181757e-1 7.438394008603e-1 4.274253894389e-1 5.223932393185e-1 1.914651081542e-1 5.192652170713e-1 4.831602031864e-2 3.564256663048e-2 2.424965240717e-3 3.447326607161e-2 4.664281477444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000771413010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877214191062e-1 5.183920980369e-1 4.433321515768e-1 7.276308049505e-1 4.373941927328e-1 5.218086666316e-1 1.950990247396e-1 5.019544610464e-1 4.716152971685e-2 3.603867154299e-2 8.988970009803e-3 2.906291309592e-2 4.618650982405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942784355073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.353718310059e-1 6.240270436819e-1 3.660515677186e-1 5.406635771182e-1 3.727911110718e-1 5.533059073810e-1 3.034396754844e-1 5.652260788693e-1 5.458750238388e-2 6.085289883307e-2 5.800857205700e-2 5.930934817434e-2 4.914924129319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999279244916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759482768326e-1 5.247592282951e-1 4.223372732983e-1 7.276974641083e-1 4.239519170659e-1 5.331595497463e-1 1.944857137204e-1 5.184039238603e-1 4.809863000131e-2 4.214654939819e-2 7.411726308992e-3 3.302871162334e-2 4.785028065673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959058296712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.489740779794e-1 5.586353245502e-1 4.200988169115e-1 6.610876169616e-1 4.069931727101e-1 5.237047551114e-1 1.936953496239e-1 5.532104765101e-1 4.808195044962e-2 3.849641354567e-2 1.563837068786e-2 4.130644153995e-2 4.913553013024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.915679692029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023963221173e-1 6.030246546807e-1 4.173098431464e-1 6.070250486457e-1 3.930704507989e-1 5.424237017615e-1 2.006305220951e-1 5.439892443287e-1 5.039058930815e-2 4.072618406293e-2 2.492936056023e-2 4.053677900985e-2 4.922699151367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974186267457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538266713568e-1 5.516725673281e-1 4.244990682119e-1 6.820966077945e-1 4.366562025780e-1 5.344653810325e-1 1.990798509122e-1 5.066542799591e-1 4.811155651959e-2 4.249297574785e-2 1.516697330010e-2 3.192300081949e-2 4.754113189675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986376416590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634375091013e-1 5.254634686245e-1 4.322756651246e-1 7.440555176615e-1 4.330577033083e-1 5.176672315040e-1 1.884616189809e-1 5.193353617855e-1 4.770486915981e-2 3.107778779936e-2 2.631478725414e-3 3.310067863920e-2 4.810752617528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967657307384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720823611372e-1 5.297122206797e-1 4.320441478056e-1 6.863265591489e-1 4.148002579981e-1 5.230442293090e-1 1.984411758587e-1 5.352670673241e-1 4.768327857631e-2 3.538211735542e-2 7.383534102746e-3 3.710218598337e-2 4.838817210488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002355456808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802414606493e-1 5.203733763119e-1 4.447056295810e-1 7.490296614869e-1 4.400692112629e-1 5.069532012586e-1 1.854581497452e-1 5.072174039322e-1 4.762148888379e-2 3.056402261698e-2 6.986121172832e-3 3.604772284565e-2 4.708800706062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992290598541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819397846224e-1 5.191549952986e-1 4.504532123752e-1 7.469526369871e-1 4.459061644563e-1 4.992785611055e-1 1.787697833320e-1 5.064032805651e-1 4.622277790809e-2 3.241784952016e-2 3.512185325220e-3 3.373913976669e-2 4.754022727877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983324142453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880348438554e-1 5.144725953703e-1 4.465018318175e-1 7.538131594652e-1 4.403913866047e-1 5.026581996129e-1 1.726191370340e-1 5.050995561564e-1 4.719499747737e-2 3.172696258325e-2 2.853069401475e-3 3.124794017974e-2 4.671046289508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988693615142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783808509986e-1 5.197397678822e-1 4.532322585946e-1 7.601050475978e-1 4.516501932579e-1 5.001260135504e-1 1.738361127304e-1 4.924827274843e-1 4.740818638206e-2 3.140789699435e-2 3.208907082985e-3 3.159002926008e-2 4.552562332658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980031397711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817088367934e-1 5.197819997911e-1 4.413942753659e-1 7.155286090425e-1 4.312339150661e-1 5.121489667715e-1 1.949885977368e-1 5.159767286220e-1 4.738851280668e-2 3.373294396167e-2 5.839218782781e-3 3.377412039868e-2 4.653467257149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996285779334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826995879143e-1 5.181113965733e-1 4.348955867808e-1 7.401998047743e-1 4.318907907141e-1 5.100452020088e-1 1.904979989906e-1 5.193733925319e-1 4.741367227370e-2 3.236725775318e-2 6.817967010028e-3 3.478219838598e-2 4.719092362325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988712975659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898687114130e-1 5.193882771604e-1 4.241097747547e-1 7.346248566885e-1 4.374761393732e-1 5.261681681357e-1 1.824849681315e-1 5.042429112761e-1 4.760815288185e-2 3.764433159472e-2 7.721001531386e-3 3.047382930934e-2 4.690185340874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980340005127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831265713015e-1 5.231253061151e-1 4.344756760185e-1 7.094831558524e-1 4.338366858755e-1 5.216680164466e-1 1.842967372225e-1 5.185041149542e-1 4.822401375462e-2 3.423677915504e-2 6.175417216951e-3 3.582383527427e-2 4.736369594001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989686579480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815608516296e-1 5.207592407220e-1 4.386485335701e-1 7.336838587131e-1 4.286801267628e-1 5.139248040728e-1 1.872780907233e-1 5.167456759346e-1 4.778644007248e-2 3.116110046557e-2 5.731285458819e-3 3.602942425675e-2 4.769714709770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952004862290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.538670523545e-1 5.487632119542e-1 4.189327143708e-1 6.655934244536e-1 4.210441470083e-1 5.360156058448e-1 1.958280332474e-1 5.300071250445e-1 4.781052960803e-2 3.882203525567e-2 1.271077045676e-2 3.424901367051e-2 4.836119902122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003061114219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.611491321452e-1 5.237949129501e-1 4.330924437378e-1 7.493711655627e-1 4.347261947905e-1 5.216684217497e-1 1.964817424981e-1 5.175255856761e-1 4.874133015601e-2 3.452310245400e-2 2.650224943289e-3 3.188465368464e-2 4.745220387030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946582361499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.501452250609e-1 5.521318361852e-1 4.153439987487e-1 6.637989821776e-1 4.099904576052e-1 5.308301504301e-1 2.003379480928e-1 5.413288706695e-1 4.766787612285e-2 3.625239737160e-2 1.342796739557e-2 3.692775572830e-2 4.839889591065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981290685036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.604406588046e-1 5.453202433112e-1 4.420900670438e-1 7.091296995171e-1 4.253577624000e-1 5.101220178641e-1 1.879134527845e-1 5.223131724344e-1 4.789226408399e-2 3.288514371153e-2 1.293763322173e-2 3.754211737351e-2 4.734645248526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005727064217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831871855411e-1 5.181674900127e-1 4.332086748435e-1 7.418698117968e-1 4.380711638672e-1 5.065505032273e-1 1.972417168390e-1 5.176501489999e-1 4.699771803362e-2 3.243802728281e-2 9.123137852039e-3 3.343871197287e-2 4.778277394858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998947615304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650798935486e-1 5.233459665493e-1 4.359739754623e-1 7.445118217209e-1 4.272868355816e-1 5.232941265345e-1 1.918088481868e-1 5.203005823549e-1 4.896639184984e-2 3.626201936537e-2 2.710609106207e-3 3.188553355685e-2 4.752101148653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989121590351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715321784547e-1 5.238770764162e-1 4.429836456608e-1 7.544480186879e-1 4.517365084109e-1 5.101094511347e-1 1.764746928974e-1 4.943433177706e-1 4.804923591389e-2 3.345360898967e-2 3.399659100918e-3 3.384629208651e-2 4.486790482680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972741203314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755186592360e-1 5.247150452414e-1 4.295734105950e-1 7.031359288674e-1 4.322415575700e-1 5.251692439225e-1 1.945944616986e-1 5.170218778331e-1 4.787276978261e-2 3.537336353355e-2 6.027248150247e-3 3.542881943338e-2 4.606881744989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000644732790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643466877730e-1 5.242671639000e-1 4.403023321834e-1 7.467097900358e-1 4.404975287570e-1 5.111967266285e-1 1.952454363498e-1 5.131230819648e-1 4.746497490054e-2 3.377550430076e-2 3.539421271533e-3 3.269798062157e-2 4.747810410367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969120248831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561146793950e-1 5.475243594618e-1 4.128589853393e-1 6.883490108153e-1 4.206348003662e-1 5.396684563384e-1 1.928780274352e-1 5.296727053742e-1 4.803604185286e-2 3.901941877818e-2 1.181197525191e-2 3.378067199001e-2 4.877111643288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950138413829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.449751203432e-1 5.563300327738e-1 4.186503235873e-1 6.665718934886e-1 3.998382528388e-1 5.307924549042e-1 1.997654479701e-1 5.488118813389e-1 4.778177320515e-2 3.445794465297e-2 1.468358809785e-2 3.841581981405e-2 4.906388081352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983805306716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774664195633e-1 5.313701766972e-1 4.311955778135e-1 7.069872931646e-1 4.182250727201e-1 5.190711174715e-1 1.886578007150e-1 5.335914918200e-1 4.780145558729e-2 3.332062725242e-2 1.058751076861e-2 3.728097869223e-2 4.824978445008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971688655875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876646640546e-1 5.265037123213e-1 4.371642051577e-1 7.071584482625e-1 4.447693029317e-1 5.137884344204e-1 1.782142782538e-1 5.045532783388e-1 4.760113849319e-2 3.681950573256e-2 9.471181350791e-3 3.084270353295e-2 4.713780302467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992002094841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.549805542060e-1 5.286221864898e-1 4.284837152014e-1 7.358887719083e-1 4.254752959771e-1 5.209810716184e-1 1.998528233331e-1 5.322714834170e-1 4.694470816164e-2 3.200146905653e-2 2.730267631747e-3 3.481474814896e-2 4.895499969141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981372722922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648336066747e-1 5.313674481340e-1 4.304648609629e-1 6.998375967271e-1 4.033336346989e-1 5.230788073716e-1 2.061537728005e-1 5.458688364444e-1 4.764310797640e-2 3.194739865996e-2 9.230930648024e-3 3.862558431718e-2 4.898713750621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985889285434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940111800267e-1 5.185016454432e-1 4.450531056277e-1 7.279998516117e-1 4.314132862498e-1 5.089903836904e-1 1.783138456844e-1 5.124488733281e-1 4.841525759162e-2 3.170771573307e-2 6.695511267412e-3 3.538497439300e-2 4.695365478735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003267767395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752411232905e-1 5.186181861315e-1 4.466455780922e-1 7.648238683751e-1 4.610149581740e-1 4.938169713593e-1 1.810575573335e-1 4.989531003484e-1 4.503026474380e-2 3.086589736973e-2 3.766965314014e-3 3.433406811149e-2 4.909922875151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911450963563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193106069193e-1 5.945962022424e-1 4.314907089410e-1 5.728283644773e-1 4.038806033126e-1 5.122277242204e-1 2.153093139104e-1 5.506332980758e-1 4.890049316348e-2 3.766408471846e-2 3.344184005094e-2 4.419602426286e-2 4.697169926795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007595431321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967516083640e-1 5.108352729026e-1 4.579161852751e-1 7.610792135406e-1 4.566811519146e-1 5.007055628352e-1 1.740953794431e-1 4.841804144605e-1 4.804754246646e-2 3.504277825215e-2 6.154728425093e-3 2.960500530203e-2 4.650058813904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995296092538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789152591669e-1 5.172505428812e-1 4.402044126056e-1 7.531852378694e-1 4.485447713489e-1 5.124333959359e-1 1.812433198774e-1 5.017063374756e-1 4.739136689302e-2 3.357779419293e-2 2.801561734683e-3 3.097627481710e-2 4.706581773908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986644382551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818782501391e-1 5.188634406505e-1 4.494804616140e-1 7.452542267863e-1 4.432146117922e-1 5.068182946244e-1 1.719820018104e-1 5.042974274192e-1 4.874075288495e-2 3.446544031536e-2 2.100276139448e-3 3.333979529315e-2 4.620940308232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002749201415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746215637479e-1 5.175821302525e-1 4.349383959489e-1 7.549927794650e-1 4.486836631140e-1 5.153296532170e-1 1.917030240731e-1 5.020510521248e-1 4.788795682407e-2 3.260277294826e-2 3.354819762852e-3 3.283926794196e-2 4.616212199497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008473232079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834495240940e-1 5.137630889946e-1 4.393908110011e-1 7.500156124432e-1 4.457470751090e-1 5.224754075347e-1 1.870912310085e-1 4.972966486517e-1 4.987497727442e-2 3.763616899527e-2 4.060008560526e-3 3.200774025330e-2 4.566493815859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994946114517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719102288290e-1 5.212585900883e-1 4.421619065347e-1 7.521808905176e-1 4.419401347371e-1 5.154150812866e-1 1.793675994861e-1 5.051956681157e-1 4.884877767363e-2 3.613343167192e-2 2.144686254198e-3 3.225704252601e-2 4.613207679585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990745971659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798587274458e-1 5.188932967382e-1 4.477158222600e-1 7.354588567495e-1 4.444584524361e-1 5.088817734313e-1 1.865024000015e-1 5.056374234637e-1 4.751060392240e-2 3.272743610102e-2 4.290694983030e-3 3.221870831355e-2 4.659177581244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991840149025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865016865097e-1 5.189339424990e-1 4.393521786068e-1 7.294133565793e-1 4.351352786694e-1 5.090838275606e-1 1.912574343573e-1 5.118658653643e-1 4.720086884716e-2 3.165043747525e-2 8.623819224647e-3 3.555878627496e-2 4.726266705662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984402065912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706713178452e-1 5.227998997210e-1 4.346690787604e-1 7.307126738188e-1 4.370955113980e-1 5.148522683366e-1 1.899797614512e-1 5.185129385602e-1 4.695487017483e-2 3.235945112877e-2 3.359766670230e-3 3.482096674319e-2 4.761356130371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985024579578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738099243032e-1 5.236117319603e-1 4.389172375535e-1 7.416406048748e-1 4.463704289472e-1 5.104087971461e-1 1.783986575847e-1 5.081371227397e-1 4.727336180246e-2 3.319907217092e-2 2.733821316691e-3 3.280370947130e-2 4.772010970728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984561129386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710911189450e-1 5.224065777579e-1 4.338505986470e-1 7.483447700423e-1 4.374413598691e-1 5.148123582590e-1 1.822963656703e-1 5.125182417131e-1 4.770218927056e-2 3.264292154704e-2 2.206147660301e-3 3.225815123847e-2 4.699032876575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933159369404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.332122811448e-1 5.733056915020e-1 4.250580538190e-1 6.407157573335e-1 4.071627220935e-1 5.320989931749e-1 1.980633486272e-1 5.355091433572e-1 4.847257955708e-2 3.561925553421e-2 1.770243277921e-2 3.867517173782e-2 4.756393874358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930286232730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.319495895165e-1 5.777652322551e-1 4.154946684685e-1 6.510479122247e-1 4.292418719874e-1 5.336653022455e-1 1.899767690449e-1 5.139259662348e-1 4.784181411378e-2 3.885228260801e-2 1.891708348955e-2 3.490412208357e-2 4.670361845736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003506177901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855883340336e-1 5.148005852325e-1 4.424208229834e-1 7.485148585412e-1 4.443604137285e-1 5.072380338352e-1 1.835808085138e-1 5.130347619423e-1 4.704638921975e-2 3.137188356628e-2 3.295451555171e-3 3.351989279704e-2 4.873394195213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982466083495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824778559303e-1 5.188266723556e-1 4.454106194699e-1 7.469208642451e-1 4.426436636443e-1 5.084860463457e-1 1.727498248107e-1 5.033357884581e-1 4.817472543621e-2 3.305072227913e-2 2.361877518904e-3 3.194177451969e-2 4.608564848131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989850144404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667798943352e-1 5.235892015139e-1 4.265677934040e-1 7.460660165522e-1 4.413887402928e-1 5.268373403937e-1 1.902437824115e-1 5.061034627949e-1 4.913984096850e-2 3.173944487155e-2 3.315998849341e-3 3.253067523158e-2 4.554795278440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999641301415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769293664583e-1 5.189164103745e-1 4.334119964156e-1 7.438488097170e-1 4.482901360487e-1 5.210088602020e-1 1.892934586167e-1 5.037127998209e-1 4.843246444335e-2 3.277587772597e-2 3.619878210004e-3 3.264607736305e-2 4.675516601854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985101790358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724923811970e-1 5.247385265985e-1 4.408326175236e-1 7.339240936918e-1 4.411788756090e-1 5.162246483101e-1 1.799900129659e-1 5.104431997411e-1 4.811850428817e-2 3.469523552714e-2 2.561205643353e-3 3.315640697567e-2 4.674608228721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991504547127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703628626658e-1 5.225419632356e-1 4.464487043850e-1 7.219549491938e-1 4.378029894570e-1 5.125940301675e-1 1.991098405056e-1 5.158573639853e-1 4.744518210174e-2 3.279375300355e-2 4.306233358577e-3 3.245939946880e-2 4.782727559874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913522192083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.125320981492e-1 5.895349305321e-1 4.166636826099e-1 6.166011416409e-1 4.012852784354e-1 5.384796607760e-1 2.054820065201e-1 5.389330978455e-1 4.863948280075e-2 3.689413587092e-2 2.203705089537e-2 3.900065370520e-2 4.743897230177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991538841958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836799554645e-1 5.180653424325e-1 4.363718348010e-1 7.323570810513e-1 4.386220852994e-1 5.196136110364e-1 1.831869737641e-1 5.121188690410e-1 4.858812812186e-2 3.421238520125e-2 4.285698026326e-3 3.336636280928e-2 4.707051490894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985135401788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724803460984e-1 5.232600863146e-1 4.360388620024e-1 7.404803801015e-1 4.427059212263e-1 5.161699990871e-1 1.818049294339e-1 5.086877131169e-1 4.783338579324e-2 3.234038054293e-2 2.738573836088e-3 3.343112446471e-2 4.716369976967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982930486854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789107324319e-1 5.205086038527e-1 4.453009476188e-1 7.448509969719e-1 4.431455223027e-1 5.067464144326e-1 1.775855756701e-1 5.047585695525e-1 4.775437252187e-2 3.281507778462e-2 2.509346341900e-3 3.171839555951e-2 4.632593181307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995026328500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824605120951e-1 5.181168710599e-1 4.418908967426e-1 7.307253852334e-1 4.308388374857e-1 5.123581475384e-1 1.947260857193e-1 5.138698539047e-1 4.767352660298e-2 3.422323609649e-2 6.775147648538e-3 3.434620493740e-2 4.702162343509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944925686927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.438947025182e-1 5.669962516771e-1 4.205372019572e-1 6.636547200930e-1 4.315626235863e-1 5.286723708432e-1 1.866279604450e-1 5.190912975903e-1 4.702086471119e-2 3.730675952706e-2 1.639676647034e-2 3.522491317006e-2 4.793925433779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000549952354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841178930449e-1 5.159557108317e-1 4.414007565350e-1 7.488701276469e-1 4.467352845646e-1 5.056596493202e-1 1.822517007936e-1 5.127176276884e-1 4.657733357019e-2 3.080366322536e-2 3.068146318921e-3 3.369946985700e-2 4.869258895686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987526891728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779816378060e-1 5.198295800785e-1 4.511651819083e-1 7.535907138906e-1 4.449466537141e-1 4.983553417439e-1 1.753382521651e-1 5.031794263649e-1 4.696099886906e-2 3.290782473123e-2 2.707199465012e-3 3.350889559794e-2 4.705518539388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992914029208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833570965500e-1 5.153704922440e-1 4.413346484793e-1 7.578439586849e-1 4.510204663052e-1 5.091377873740e-1 1.793963032081e-1 4.966862221222e-1 4.769335441827e-2 2.984373849359e-2 2.994224796343e-3 3.166716671817e-2 4.656856981428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986191728010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864190783835e-1 5.159275976671e-1 4.422924466216e-1 7.502607447394e-1 4.517809829186e-1 5.007938991268e-1 1.749158730684e-1 5.033857374789e-1 4.598521221952e-2 3.102225944653e-2 3.115149001299e-3 3.324127074071e-2 4.705147659734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993859469990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825197602873e-1 5.166992206696e-1 4.591756294147e-1 7.606719222596e-1 4.439355522315e-1 4.901655106278e-1 1.753398014347e-1 5.026965037246e-1 4.697973377390e-2 3.275101163919e-2 2.754615534998e-3 3.372748598183e-2 4.644272240990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012382411461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761809994814e-1 5.195018534505e-1 4.548509007279e-1 7.400455701038e-1 4.483156281944e-1 5.020636289635e-1 1.829109126966e-1 5.227591322466e-1 4.694054129384e-2 2.848014531906e-2 3.480722578522e-3 3.699064162484e-2 4.986173478016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984796521774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008292754514e-1 5.114639551270e-1 4.516031096243e-1 7.409314731044e-1 4.661714282502e-1 4.932689519214e-1 1.713307578515e-1 4.875745701697e-1 4.581753027369e-2 3.307759095177e-2 4.065070197582e-3 3.195208327602e-2 4.671072557452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985987066077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871259307243e-1 5.167548861187e-1 4.439796845444e-1 7.483717467165e-1 4.579311257718e-1 5.055524185743e-1 1.712916369131e-1 4.940802392474e-1 4.783073449418e-2 3.213531976362e-2 3.187221723192e-3 3.180171595964e-2 4.594440552613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994953683716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793601321839e-1 5.173866248154e-1 4.454867156479e-1 7.571225923995e-1 4.419091073526e-1 5.040089920031e-1 1.762013700449e-1 5.095414562989e-1 4.726038817498e-2 3.228640372228e-2 1.789829673762e-3 3.437367466102e-2 4.822639673747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989110498956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875956561435e-1 5.155869299373e-1 4.369894834375e-1 7.601324871208e-1 4.502347687713e-1 5.078313200854e-1 1.685847072934e-1 5.005321603507e-1 4.728018067812e-2 3.302074209385e-2 2.069038548477e-3 3.258898772617e-2 4.666403676894e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.151939434482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.573274758685e0 2.078642477612e-1 1.448789079484e0 1.097277028647e0 1.908738278067e0 -1.219862473703e-2 7.825134421630e-3 -1.114124310564e-1 3.121132333825e-3 1.146039677176e-2 8.996518156326e-3 6.496018178732e-3 1.707897770055e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.279612657801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.983076747035e0 -2.921215715996e-2 1.789285729356e0 1.194535707873e0 1.695017692437e0 -1.554606826011e-1 -6.601555680757e-2 -1.404059701308e-1 4.335990226428e-4 2.253243057988e-3 2.794695989628e-3 2.622545015751e-3 6.870647134761e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.238420709774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.976270345214e0 -2.438970872103e-2 1.749512206149e0 1.192660442943e0 1.683835853189e0 -1.486172194107e-1 -6.371673643671e-2 -1.362405199615e-1 5.214951053885e-4 2.349115341349e-3 3.059693866435e-3 2.552535038175e-3 6.232074579047e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.225762380313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.867920550581e0 4.704052945142e-2 1.642435618337e0 1.284663354686e0 1.659074249898e0 -1.071195736088e-1 -7.219990113609e-2 -1.132373663361e-1 1.594852735446e-3 5.473573743814e-3 3.865034825803e-3 5.056695890779e-3 1.194761244893e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.222410521661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.995495637390e0 -3.444319207676e-2 1.562001304413e0 1.407709448262e0 1.628583921229e0 -1.244459104338e-1 -8.473213633270e-2 -1.340267615402e-1 4.890683142445e-4 2.399890571000e-3 8.663913504004e-4 2.035372173642e-3 4.774883418666e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.234525133073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.973365936947e0 -2.068541442153e-2 1.560600346460e0 1.441240563882e0 1.627205451390e0 -1.273452756228e-1 -9.420732138146e-2 -1.332008026020e-1 5.487035701978e-4 2.919848963290e-3 8.774235349982e-4 2.623995847353e-3 5.816765061898e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951836436492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181994629244e0 4.195886044001e-1 1.137194295990e0 1.141622527636e0 1.807008128527e0 1.609099441549e-1 8.802901245116e-2 -3.459591409898e-2 5.733579873186e-3 1.722323262442e-2 1.289579046692e-2 9.924088860789e-3 4.308516362240e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000909705269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226262000548e0 3.831005612275e-1 1.660368261375e0 1.184708708463e0 1.368079511300e0 -2.749198020553e-2 8.123874961372e-2 7.860463449002e-2 3.903268384718e-3 1.184007399742e-2 1.162833463494e-2 1.372213808663e-2 4.945443353771e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968901545561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195059456359e0 4.129050092874e-1 1.168367753311e0 1.130622174435e0 1.827561717614e0 1.533101422436e-1 8.259467649815e-2 -5.095053357723e-2 5.547558538151e-3 1.711270958432e-2 1.298655230234e-2 9.847978548961e-3 3.936350416229e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.167938165045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.675348254104e0 1.597608354200e-1 1.793672168792e0 1.316527996175e0 1.351699585984e0 -8.640257734516e-2 -6.028042890881e-2 -1.530711016668e-2 3.202339026703e-3 7.402774009502e-3 6.157147292947e-3 1.316470522705e-2 2.992475434770e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.046680469555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.313275701182e0 3.406781294898e-1 1.682523297948e0 1.173493117745e0 1.453107724364e0 -4.991873226006e-2 5.792128977192e-2 3.429505803771e-2 3.198770038767e-3 1.117304351934e-2 1.016385352052e-2 1.273223351739e-2 4.036982679504e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.828115121736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">9.764022007476e-1 5.265508395594e-1 1.508052227566e0 1.141595755518e0 1.157296861487e0 9.403634703363e-2 1.362047810521e-1 2.236211209578e-1 6.995762734776e-3 1.404038313455e-2 1.845407487418e-2 1.708254395568e-2 7.782223115322e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.034700965527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.314355456995e0 3.472544472596e-1 1.740271004445e0 1.095241768650e0 1.412813530903e0 -3.922627276717e-2 6.487334704521e-2 5.680618655650e-2 3.648053021194e-3 1.028940760890e-2 1.018042927121e-2 1.390824202225e-2 4.285364516590e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.021541292066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.294677692431e0 3.591972513310e-1 1.739172023054e0 1.125205341445e0 1.356845313724e0 -3.146070784423e-2 6.268214933232e-2 7.060739445627e-2 3.769642973203e-3 1.018656186565e-2 1.187866749293e-2 1.448511753548e-2 4.294844269562e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.185590496755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.572707835376e0 2.000898232562e-1 1.678154911173e0 1.269057525599e0 1.614392305980e0 -7.425410059064e-2 -2.073206928625e-2 -8.473357246819e-2 2.499197296818e-3 7.628040371910e-3 8.075944778622e-3 9.892158879086e-3 2.812496389676e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.210183279019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.613118417539e0 1.770774294401e-1 1.542990952728e0 1.189077679125e0 1.857077810495e0 -5.509068518616e-2 -2.144969076136e-2 -1.232525523404e-1 3.247986458404e-3 1.068747250597e-2 8.262310067732e-3 6.414585074265e-3 2.021563873102e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.228782293651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.713347839984e0 1.214630726542e-1 1.646348704935e0 1.310891522210e0 1.676403729332e0 -1.051947821717e-1 -4.666853503524e-2 -1.117333519645e-1 2.218315573815e-3 7.580994977492e-3 6.430109629556e-3 6.052327983777e-3 1.642345542585e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.908073718980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.099105140853e0 4.623018186606e-1 1.599716363567e0 1.147457844448e0 1.227724785509e0 4.453840422488e-2 1.004972493543e-1 1.682634238263e-1 5.993355040311e-3 1.220943329385e-2 1.748771327600e-2 1.606870796089e-2 6.709478966390e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.444165848983e-2" y3="-2.423398120330e-2" z3="7.682434881972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154299931956e0" y3="6.594293681261e-1" z3="8.936352104746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185182209445e0" y3="2.124284947760e0" z3="-5.236177899694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.586390321537e-2" y3="2.852224792190e0" z3="2.482048297076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.583889215229e0" y3="-5.487149576494e-2" z3="2.513046081319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.384412296420e0" y3="7.174797955564e-1" z3="-7.984055594294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268895520123e0" y3="2.149544317218e0" z3="2.209844614480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515396867574e0" y3="2.832181861325e0" z3="2.632688355692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.978142663486e0" y3="-2.494413561144e-2" z3="4.010251067738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.757377987638e0" y3="6.690272610590e-1" z3="2.275003752298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700019731692e0" y3="2.095861575426e0" z3="3.230584304894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923120705926e0" y3="2.805938629896e0" z3="-1.934882424023e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408205351186e0" y3="-2.236225066065e-2" z3="2.726680767732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209776702055e0" y3="6.583102862698e-1" z3="9.305573740673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218680738771e0" y3="2.105732374846e0" z3="-9.274941445723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410546670152e0" y3="2.854229469442e0" z3="3.180649851545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882741431958e0" y3="-7.210593741582e-2" z3="2.402644006983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.704761103291e0" y3="7.355246082690e-1" z3="-1.282619116330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601556748572e0" y3="2.136484481362e0" z3="3.415366755088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833822544539e0" y3="2.810397889683e0" z3="2.122634847618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230652978962e1" y3="-2.530339928666e-2" z3="7.255576426393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107930820188e1" y3="6.524671009806e-1" z3="2.384194363257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106042161314e1" y3="2.096502323760e0" z3="3.675550788668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225662879985e1" y3="2.836356247091e0" z3="3.430555036464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469559809678e1" y3="5.512456988166e-3" z3="6.298323318444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351383966672e1" y3="7.134630277198e-1" z3="9.597551387112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352383761606e1" y3="2.220775624151e0" z3="-1.216750004015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479285565373e1" y3="2.890334610981e0" z3="2.498436924630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727833297714e1" y3="-1.152901329882e-2" z3="-1.173592523541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592761586224e1" y3="7.792019609054e-1" z3="-1.123158465605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555238701e1" y3="2.179475688662e0" z3="3.370220052504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719917348084e1" y3="2.888273323217e0" z3="2.523220806162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970097551683e1" y3="3.241662825806e-2" z3="6.092371866693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846987185551e1" y3="7.702107920665e-1" z3="1.775739666460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839609522417e1" y3="2.148034542027e0" z3="2.980571547273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966627931929e1" y3="2.816924099540e0" z3="2.715581086688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.763554735470e-2" y3="4.237777069398e0" z3="1.116407056732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203829385621e0" y3="4.971883900279e0" z3="1.140578935946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224533609360e0" y3="6.416636159860e0" z3="1.595996409115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.442880968245e-3" y3="7.122705184345e0" z3="1.598356758678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507978321897e0" y3="4.248988454079e0" z3="1.120726133690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277712101277e0" y3="4.961831343197e0" z3="1.574488965560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242943949690e0" y3="6.401053190123e0" z3="8.553103920698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467883493015e0" y3="7.080268036382e0" z3="2.250126242491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966649913189e0" y3="4.271085369451e0" z3="1.670025187854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734688401566e0" y3="4.969091741897e0" z3="2.431564229054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712272411995e0" y3="6.394590087402e0" z3="3.177788849877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915304359290e0" y3="7.112917891493e0" z3="2.506052119981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406871412845e0" y3="4.257705266137e0" z3="1.445173978664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.190245008113e0" y3="4.969152212383e0" z3="1.616014766163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150711447326e0" y3="6.407766643299e0" z3="1.836998146518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396869858354e0" y3="7.092453540624e0" z3="1.586032091652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843144901472e0" y3="4.209722491242e0" z3="7.077551858067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615623628906e0" y3="4.947161957928e0" z3="2.170952502260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619622470236e0" y3="6.364938464929e0" z3="1.287189691096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854771080551e0" y3="7.038435801765e0" z3="2.342181527354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227805556824e1" y3="4.253684619080e0" z3="2.204803664362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106510572867e1" y3="4.957509792794e0" z3="1.827128986527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105281977975e1" y3="6.381020226507e0" z3="2.672779432967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229331369037e1" y3="7.121956629065e0" z3="2.269966926314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474099359696e1" y3="4.292824231178e0" z3="1.642176423786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352305269902e1" y3="5.003507629071e0" z3="2.111785833076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352895973583e1" y3="6.413291541361e0" z3="1.684303133187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473948572867e1" y3="7.154623737391e0" z3="1.566512647062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718423086095e1" y3="4.304924853872e0" z3="5.913145678630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593598123595e1" y3="5.017841935851e0" z3="3.859606455652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590797105104e1" y3="6.429009349045e0" z3="7.974106202925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712716874512e1" y3="7.190137956684e0" z3="-9.778830104725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969529879379e1" y3="4.252730817096e0" z3="1.861183968120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844870599275e1" y3="4.935944268584e0" z3="1.661197204720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849450186341e1" y3="6.382494079583e0" z3="-1.496351928543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966534823369e1" y3="7.147185285805e0" z3="2.089823841546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.931198599885e-2" y3="8.517317425657e0" z3="2.587755719129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197450741316e0" y3="9.273303710356e0" z3="3.205043523951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242148957233e0" y3="1.068997496157e1" z3="1.870463411819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.038429188093e-2" y3="1.139528833961e1" z3="2.479378229524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524544398195e0" y3="8.481803409539e0" z3="9.658755425874e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219354574713e0" y3="9.179701898262e0" z3="-1.457107570697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199587881110e0" y3="1.068102071557e1" z3="-5.803429086894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459816325929e0" y3="1.139481826361e1" z3="1.676062617692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.857645775218e0" y3="8.529074695292e0" z3="-7.057176828869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683873579398e0" y3="9.299034505219e0" z3="1.909056364972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680061268971e0" y3="1.069608018234e1" z3="1.690671866232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911364377985e0" y3="1.137961318472e1" z3="1.411742520043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423668855216e0" y3="8.544508569008e0" z3="1.282970855721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158543445126e0" y3="9.310234497673e0" z3="-2.103544974502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136061011652e0" y3="1.070672446814e1" z3="2.095716638965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361100544189e0" y3="1.135879140117e1" z3="2.448257163568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893443820978e0" y3="8.452213222788e0" z3="-1.413472233523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.671802907744e0" y3="9.249384173211e0" z3="1.689041272840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631547821249e0" y3="1.064474195771e1" z3="1.839690036874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862949500018e0" y3="1.137638359770e1" z3="1.700563362979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233003571843e1" y3="8.505485504486e0" z3="2.730708150571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111790496184e1" y3="9.233225949471e0" z3="6.105081735582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109368534783e1" y3="1.067355714911e1" z3="1.449080313122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229044779730e1" y3="1.138971601839e1" z3="8.297790425552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480953094506e1" y3="8.548357147189e0" z3="2.452219809938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355286866818e1" y3="9.202794116958e0" z3="-3.009266647124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355562245709e1" y3="1.069415019302e1" z3="-1.190594648824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477841894115e1" y3="1.140539277994e1" z3="2.063009068024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721247497655e1" y3="8.576093568088e0" z3="3.147876578672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597653870698e1" y3="9.291045978899e0" z3="3.702999368093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597392597486e1" y3="1.071107231017e1" z3="2.318416934026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720572450186e1" y3="1.139625015602e1" z3="1.155159889930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967362939061e1" y3="8.557862731908e0" z3="2.907138632435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842426242204e1" y3="9.287441400431e0" z3="1.911177475956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843514548077e1" y3="1.070001907946e1" z3="4.889110771773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965217392484e1" y3="1.139344552489e1" z3="3.387507464646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.194849785874e-2" y3="1.278075815575e1" z3="1.783437732829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245585689915e0" y3="1.349011604695e1" z3="8.918973864864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.259944069811e0" y3="1.487865780443e1" z3="9.990730016791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.537767096136e-2" y3="1.560615999541e1" z3="-1.966609524838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460753060947e0" y3="1.276909814014e1" z3="1.652390134456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221199458784e0" y3="1.344122067293e1" z3="7.675253246010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243221577840e0" y3="1.486706300934e1" z3="1.479183225451e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473447752247e0" y3="1.558924808149e1" z3="1.955439499237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892289087239e0" y3="1.278743527787e1" z3="6.740990041639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677820300194e0" y3="1.346499851053e1" z3="1.598842845751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679309516425e0" y3="1.486020990538e1" z3="3.263335041606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887046172793e0" y3="1.559068584042e1" z3="3.450323461750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371151952645e0" y3="1.277294954738e1" z3="1.645377958999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135309570406e0" y3="1.349023261983e1" z3="5.747841544315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129667054496e0" y3="1.490148025894e1" z3="2.203259254433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369645740322e0" y3="1.560521043479e1" z3="2.757190359654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848422287256e0" y3="1.277592521477e1" z3="1.609253375234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603207527604e0" y3="1.347077694726e1" z3="2.191850765521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592827989445e0" y3="1.488609636040e1" z3="2.910537552757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844372733059e0" y3="1.556921706267e1" z3="2.143234909130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229562238591e1" y3="1.278027933044e1" z3="6.469538253886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107860755525e1" y3="1.346854148542e1" z3="1.372299430911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108679785049e1" y3="1.487392204452e1" z3="2.951371553609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228405144017e1" y3="1.559868005340e1" z3="2.825330172557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474991946334e1" y3="1.279349571276e1" z3="1.674530634328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351700720739e1" y3="1.350349070751e1" z3="5.196348521443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351908012293e1" y3="1.490390703131e1" z3="1.994531630690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474614952908e1" y3="1.561854172553e1" z3="3.210344460566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720506882811e1" y3="1.279860580295e1" z3="1.272209507361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597210934532e1" y3="1.348953443833e1" z3="1.352949207816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595416594116e1" y3="1.490755563778e1" z3="2.546632836613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720159892419e1" y3="1.560296307039e1" z3="2.463411074162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964859590338e1" y3="1.279779613080e1" z3="9.139740984515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844003621745e1" y3="1.347542517889e1" z3="1.798709072860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843585964522e1" y3="1.486474081381e1" z3="3.047230203164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965329639631e1" y3="1.558551156944e1" z3="3.117346759161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.155615177903e-3" y3="1.704942498629e1" z3="-5.594945846833e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251490863791e0" y3="1.775329318313e1" z3="1.771080882896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217598852845e0" y3="1.915636264305e1" z3="8.199635190983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.551556609083e-2" y3="1.984415668131e1" z3="1.318478145874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470926315278e0" y3="1.699478938192e1" z3="1.208686804391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258108424040e0" y3="1.773542594273e1" z3="2.788496654519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270547995400e0" y3="1.912663466464e1" z3="-8.861674799911e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506174956515e0" y3="1.983862686672e1" z3="8.207137792314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916976504786e0" y3="1.701506228768e1" z3="2.164027642357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704346638134e0" y3="1.770544629152e1" z3="9.132222971017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714830166380e0" y3="1.912802692840e1" z3="-3.005379715627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942779418437e0" y3="1.984827422574e1" z3="-3.277252504757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374662461159e0" y3="1.702068310575e1" z3="1.258685821347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135790411516e0" y3="1.773683802906e1" z3="9.355848393492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159983712425e0" y3="1.915968185533e1" z3="3.778049905006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392783548630e0" y3="1.984166768190e1" z3="-1.724166454095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834779604614e0" y3="1.698317801898e1" z3="9.039992711553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610309349192e0" y3="1.771292833757e1" z3="3.053275512102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621593490649e0" y3="1.912038057132e1" z3="-3.236165404156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856401421476e0" y3="1.980570729628e1" z3="7.922897612392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228935338498e1" y3="1.700919406394e1" z3="8.920260162155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104956312058e1" y3="1.770908596872e1" z3="1.284092200172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107744083283e1" y3="1.911743855083e1" z3="-3.929828163333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230150786915e1" y3="1.984277107555e1" z3="-3.087900245828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473825083853e1" y3="1.703114788580e1" z3="2.204896467288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352074419451e1" y3="1.773773694281e1" z3="1.001591640753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353189492464e1" y3="1.916140393961e1" z3="2.942461755650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474665778874e1" y3="1.987164385648e1" z3="-2.311890904401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720539239925e1" y3="1.702707499766e1" z3="1.125721827040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595675185251e1" y3="1.774045840457e1" z3="8.024880794980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599541901072e1" y3="1.917697642344e1" z3="-2.728241098930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722645593031e1" y3="1.983560403186e1" z3="3.829459139283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965517163965e1" y3="1.704328210573e1" z3="2.261303948779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843955789847e1" y3="1.776120623641e1" z3="4.495037052751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845212932524e1" y3="1.917840798640e1" z3="-9.242165426468e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968738795468e1" y3="1.989598120290e1" z3="1.254535070980e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.088147044674e-1" y3="1.620867221849e1" z3="-1.435236553591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.447583337440e0" y3="1.694921182036e1" z3="-1.844226969264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302562339651e1" y3="1.687473870524e1" z3="-1.837389353810e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.011854832349e0" y3="1.440883608297e1" z3="-1.620519838718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015911134770e1" y3="1.433550529088e1" z3="-1.842442571462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.701315372556e1" y3="1.411097000749e1" z3="-1.805996003162e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.065851929067e0" y3="9.939021667154e0" z3="-1.354800100638e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.776486714683e0" y3="9.199350497775e0" z3="-1.408876987871e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.362012568994e1" y3="9.891248983437e0" z3="-1.315194892808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.698108146773e0" y3="8.439445386624e0" z3="-1.406715483474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044456549484e1" y3="8.568330603492e0" z3="-1.382944174828e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784764649265e1" y3="6.926404681311e0" z3="-1.285540475280e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.799998725136e0" y3="2.574899273659e0" z3="-1.363185052264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.632445013059e0" y3="2.504712260764e0" z3="-1.342442795079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.380353458906e1" y3="2.748921190946e0" z3="-1.380624338907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.652788272058e0" y3="1.288242577863e0" z3="-1.357218620142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.169870012515e0" y3="1.149345020921e0" z3="-1.498973575253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663573925700e1" y3="4.642189615605e-1" z3="-1.285357731074e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0544,-.0242,.0768;-1.1543,.6594,.0894;-1.1852,2.1243,-.0524;.0359,2.8522,.2482;2.5839,-.0549,.2513;1.3844,.7175,-.0798;1.2689,2.1495,.221;2.5154,2.8322,.2633;4.9781,-.0249,.0401;3.7574,.669,.2275;3.7,2.0959,.3231;4.9231,2.8059,-.0019;7.4082,-.0224,.0273;6.2098,.6583,.0931;6.2187,2.1057,-.0927;7.4105,2.8542,.3181;9.8827,-.0721,.2403;8.7048,.7355,-.1283;8.6016,2.1365,.3415;9.8338,2.8104,.2123;12.3065,-.0253,.0726;11.0793,.6525,.2384;11.0604,2.0965,.3676;12.2566,2.8364,.3431;14.6956,.0055,.063;13.5138,.7135,.096;13.5238,2.2208,-.1217;14.7929,2.8903,.2498;17.2783,-.0115,-.1174;15.9276,.7792,-.1123;15.9956,2.1795,.337;17.1992,2.8883,.2523;19.701,.0324,.0609;18.4699,.7702,.1776;18.3961,2.148,.2981;19.6663,2.8169,.0272;.0376,4.2378,.1116;-1.2038,4.9719,.1141;-1.2245,6.4166,.1596;-.0094,7.1227,.1598;2.508,4.249,.1121;1.2777,4.9618,.0157;1.2429,6.4011,.0855;2.4679,7.0803,.225;4.9666,4.2711,.167;3.7347,4.9691,.2432;3.7123,6.3946,.3178;4.9153,7.1129,.2506;7.4069,4.2577,.1445;6.1902,4.9692,.1616;6.1507,6.4078,.1837;7.3969,7.0925,.1586;9.8431,4.2097,.0708;8.6156,4.9472,.0217;8.6196,6.3649,.1287;9.8548,7.0384,.2342;12.2781,4.2537,.2205;11.0651,4.9575,.1827;11.0528,6.381,.2673;12.2933,7.122,.227;14.741,4.2928,.1642;13.5231,5.0035,.2112;13.529,6.4133,.1684;14.7395,7.1546,.1567;17.1842,4.3049,.0591;15.936,5.0178,.0386;15.908,6.429,.0797;17.1272,7.1901,-.0978;19.6953,4.2527,.1861;18.4487,4.9359,.1661;18.4945,6.3825,-.1496;19.6653,7.1472,.209;-.0193,8.5173,.2588;-1.1975,9.2733,.3205;-1.2421,10.69,.187;-.0404,11.3953,.2479;2.5245,8.4818,.0097;1.2194,9.1797,-.1457;1.1996,10.681,-.058;2.4598,11.3948,.1676;4.8576,8.5291,-.0706;3.6839,9.299,.1909;3.6801,10.6961,.1691;4.9114,11.3796,.1412;7.4237,8.5445,.1283;6.1585,9.3102,-.2104;6.1361,10.7067,.2096;7.3611,11.3588,.2448;9.8934,8.4522,-.1413;8.6718,9.2494,.1689;8.6315,10.6447,.184;9.8629,11.3764,.1701;12.33,8.5055,.2731;11.1179,9.2332,.0611;11.0937,10.6736,.1449;12.2904,11.3897,.083;14.8095,8.5484,.2452;13.5529,9.2028,-.0301;13.5556,10.6942,-.1191;14.7784,11.4054,.2063;17.2125,8.5761,.3148;15.9765,9.291,.3703;15.9739,10.7111,.2318;17.2057,11.3963,.1155;19.6736,8.5579,.2907;18.4243,9.2874,.1911;18.4351,10.7,.0489;19.6522,11.3934,.0339;-.0219,12.7808,.1783;-1.2456,13.4901,.0892;-1.2599,14.8787,.0999;-.0254,15.6062,-.1967;2.4608,12.7691,.1652;1.2212,13.4412,.0768;1.2432,14.8671,.0001;2.4734,15.5892,.1955;4.8923,12.7874,.0674;3.6778,13.465,.1599;3.6793,14.8602,.3263;4.887,15.5907,.345;7.3712,12.7729,.1645;6.1353,13.4902,.0575;6.1297,14.9015,.2203;7.3696,15.6052,.2757;9.8484,12.7759,.1609;8.6032,13.4708,.2192;8.5928,14.8861,.2911;9.8444,15.5692,.2143;12.2956,12.7803,.0647;11.0786,13.4685,.1372;11.0868,14.8739,.2951;12.2841,15.5987,.2825;14.7499,12.7935,.1675;13.517,13.5035,.052;13.5191,14.9039,.1995;14.7461,15.6185,.321;17.2051,12.7986,.1272;15.9721,13.4895,.1353;15.9542,14.9076,.2547;17.2016,15.603,.2463;19.6486,12.7978,.0914;18.44,13.4754,.1799;18.4359,14.8647,.3047;19.6533,15.5855,.3117;-.0092,17.0494,-.0056;-1.2515,17.7533,.1771;-1.2176,19.1564,.082;.0355,19.8442,.0132;2.4709,16.9948,.1209;1.2581,17.7354,.0279;1.2705,19.1266,-.0089;2.5062,19.8386,.0821;4.917,17.0151,.2164;3.7043,17.7054,.0913;3.7148,19.128,-.0301;4.9428,19.8483,-.0328;7.3747,17.0207,.1259;6.1358,17.7368,.0936;6.16,19.1597,.0378;7.3928,19.8417,-.0172;9.8348,16.9832,.0904;8.6103,17.7129,.0305;8.6216,19.1204,-.0324;9.8564,19.8057,.0792;12.2894,17.0092,.0892;11.0496,17.7091,.0128;11.0774,19.1174,-.0393;12.3015,19.8428,-.0309;14.7383,17.0311,.2205;13.5207,17.7377,.1002;13.5319,19.1614,.0294;14.7467,19.8716,-.0231;17.2054,17.0271,.1126;15.9568,17.7405,.0802;15.9954,19.177,-.0273;17.2265,19.8356,.0383;19.6552,17.0433,.2261;18.4396,17.7612,.045;18.4521,19.1784,-.0092;19.6874,19.896,.0125;-.2088,16.2087,-1.4352;6.4476,16.9492,-1.8442;13.0256,16.8747,-1.8374;2.0119,14.4088,-1.6205;10.1591,14.3355,-1.8424;17.0132,14.111,-1.806;1.0659,9.939,-1.3548;6.7765,9.1994,-1.4089;13.6201,9.8912,-1.3152;3.6981,8.4394,-1.4067;10.4446,8.5683,-1.3829;17.8476,6.9264,-1.2855;-1.8,2.5749,-1.3632;5.6324,2.5047,-1.3424;13.8035,2.7489,-1.3806;1.6528,1.2882,-1.3572;9.1699,1.1493,-1.499;16.6357,.4642,-1.2854;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="36">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.444165848983e-2" y3="-2.423398120330e-2" z3="7.682434881972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154299931956e0" y3="6.594293681261e-1" z3="8.936352104746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185182209445e0" y3="2.124284947760e0" z3="-5.236177899694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.586390321537e-2" y3="2.852224792190e0" z3="2.482048297076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.583889215229e0" y3="-5.487149576494e-2" z3="2.513046081319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.384412296420e0" y3="7.174797955564e-1" z3="-7.984055594294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268895520123e0" y3="2.149544317218e0" z3="2.209844614480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515396867574e0" y3="2.832181861325e0" z3="2.632688355692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.978142663486e0" y3="-2.494413561144e-2" z3="4.010251067738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.757377987638e0" y3="6.690272610590e-1" z3="2.275003752298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700019731692e0" y3="2.095861575426e0" z3="3.230584304894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923120705926e0" y3="2.805938629896e0" z3="-1.934882424023e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408205351186e0" y3="-2.236225066065e-2" z3="2.726680767732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209776702055e0" y3="6.583102862698e-1" z3="9.305573740673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218680738771e0" y3="2.105732374846e0" z3="-9.274941445723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410546670152e0" y3="2.854229469442e0" z3="3.180649851545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882741431958e0" y3="-7.210593741582e-2" z3="2.402644006983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.704761103291e0" y3="7.355246082690e-1" z3="-1.282619116330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601556748572e0" y3="2.136484481362e0" z3="3.415366755088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833822544539e0" y3="2.810397889683e0" z3="2.122634847618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230652978962e1" y3="-2.530339928666e-2" z3="7.255576426393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107930820188e1" y3="6.524671009806e-1" z3="2.384194363257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106042161314e1" y3="2.096502323760e0" z3="3.675550788668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225662879985e1" y3="2.836356247091e0" z3="3.430555036464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469559809678e1" y3="5.512456988166e-3" z3="6.298323318444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351383966672e1" y3="7.134630277198e-1" z3="9.597551387112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352383761606e1" y3="2.220775624151e0" z3="-1.216750004015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479285565373e1" y3="2.890334610981e0" z3="2.498436924630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727833297714e1" y3="-1.152901329882e-2" z3="-1.173592523541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592761586224e1" y3="7.792019609054e-1" z3="-1.123158465605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555238701e1" y3="2.179475688662e0" z3="3.370220052504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719917348084e1" y3="2.888273323217e0" z3="2.523220806162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970097551683e1" y3="3.241662825806e-2" z3="6.092371866693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846987185551e1" y3="7.702107920665e-1" z3="1.775739666460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.839609522417e1" y3="2.148034542027e0" z3="2.980571547273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966627931929e1" y3="2.816924099540e0" z3="2.715581086688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.763554735470e-2" y3="4.237777069398e0" z3="1.116407056732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203829385621e0" y3="4.971883900279e0" z3="1.140578935946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224533609360e0" y3="6.416636159860e0" z3="1.595996409115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.442880968245e-3" y3="7.122705184345e0" z3="1.598356758678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507978321897e0" y3="4.248988454079e0" z3="1.120726133690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277712101277e0" y3="4.961831343197e0" z3="1.574488965560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242943949690e0" y3="6.401053190123e0" z3="8.553103920698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467883493015e0" y3="7.080268036382e0" z3="2.250126242491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.966649913189e0" y3="4.271085369451e0" z3="1.670025187854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734688401566e0" y3="4.969091741897e0" z3="2.431564229054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712272411995e0" y3="6.394590087402e0" z3="3.177788849877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915304359290e0" y3="7.112917891493e0" z3="2.506052119981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406871412845e0" y3="4.257705266137e0" z3="1.445173978664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.190245008113e0" y3="4.969152212383e0" z3="1.616014766163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150711447326e0" y3="6.407766643299e0" z3="1.836998146518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396869858354e0" y3="7.092453540624e0" z3="1.586032091652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843144901472e0" y3="4.209722491242e0" z3="7.077551858067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615623628906e0" y3="4.947161957928e0" z3="2.170952502260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619622470236e0" y3="6.364938464929e0" z3="1.287189691096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854771080551e0" y3="7.038435801765e0" z3="2.342181527354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227805556824e1" y3="4.253684619080e0" z3="2.204803664362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106510572867e1" y3="4.957509792794e0" z3="1.827128986527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105281977975e1" y3="6.381020226507e0" z3="2.672779432967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229331369037e1" y3="7.121956629065e0" z3="2.269966926314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474099359696e1" y3="4.292824231178e0" z3="1.642176423786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352305269902e1" y3="5.003507629071e0" z3="2.111785833076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352895973583e1" y3="6.413291541361e0" z3="1.684303133187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473948572867e1" y3="7.154623737391e0" z3="1.566512647062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718423086095e1" y3="4.304924853872e0" z3="5.913145678630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593598123595e1" y3="5.017841935851e0" z3="3.859606455652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.590797105104e1" y3="6.429009349045e0" z3="7.974106202925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712716874512e1" y3="7.190137956684e0" z3="-9.778830104725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969529879379e1" y3="4.252730817096e0" z3="1.861183968120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844870599275e1" y3="4.935944268584e0" z3="1.661197204720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849450186341e1" y3="6.382494079583e0" z3="-1.496351928543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966534823369e1" y3="7.147185285805e0" z3="2.089823841546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.931198599885e-2" y3="8.517317425657e0" z3="2.587755719129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197450741316e0" y3="9.273303710356e0" z3="3.205043523951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242148957233e0" y3="1.068997496157e1" z3="1.870463411819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.038429188093e-2" y3="1.139528833961e1" z3="2.479378229524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524544398195e0" y3="8.481803409539e0" z3="9.658755425874e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219354574713e0" y3="9.179701898262e0" z3="-1.457107570697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199587881110e0" y3="1.068102071557e1" z3="-5.803429086894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459816325929e0" y3="1.139481826361e1" z3="1.676062617692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.857645775218e0" y3="8.529074695292e0" z3="-7.057176828869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683873579398e0" y3="9.299034505219e0" z3="1.909056364972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680061268971e0" y3="1.069608018234e1" z3="1.690671866232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911364377985e0" y3="1.137961318472e1" z3="1.411742520043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423668855216e0" y3="8.544508569008e0" z3="1.282970855721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158543445126e0" y3="9.310234497673e0" z3="-2.103544974502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136061011652e0" y3="1.070672446814e1" z3="2.095716638965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361100544189e0" y3="1.135879140117e1" z3="2.448257163568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893443820978e0" y3="8.452213222788e0" z3="-1.413472233523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.671802907744e0" y3="9.249384173211e0" z3="1.689041272840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631547821249e0" y3="1.064474195771e1" z3="1.839690036874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862949500018e0" y3="1.137638359770e1" z3="1.700563362979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233003571843e1" y3="8.505485504486e0" z3="2.730708150571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111790496184e1" y3="9.233225949471e0" z3="6.105081735582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109368534783e1" y3="1.067355714911e1" z3="1.449080313122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229044779730e1" y3="1.138971601839e1" z3="8.297790425552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480953094506e1" y3="8.548357147189e0" z3="2.452219809938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355286866818e1" y3="9.202794116958e0" z3="-3.009266647124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355562245709e1" y3="1.069415019302e1" z3="-1.190594648824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477841894115e1" y3="1.140539277994e1" z3="2.063009068024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721247497655e1" y3="8.576093568088e0" z3="3.147876578672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597653870698e1" y3="9.291045978899e0" z3="3.702999368093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597392597486e1" y3="1.071107231017e1" z3="2.318416934026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720572450186e1" y3="1.139625015602e1" z3="1.155159889930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967362939061e1" y3="8.557862731908e0" z3="2.907138632435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842426242204e1" y3="9.287441400431e0" z3="1.911177475956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843514548077e1" y3="1.070001907946e1" z3="4.889110771773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965217392484e1" y3="1.139344552489e1" z3="3.387507464646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.194849785874e-2" y3="1.278075815575e1" z3="1.783437732829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245585689915e0" y3="1.349011604695e1" z3="8.918973864864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.259944069811e0" y3="1.487865780443e1" z3="9.990730016791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.537767096136e-2" y3="1.560615999541e1" z3="-1.966609524838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460753060947e0" y3="1.276909814014e1" z3="1.652390134456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221199458784e0" y3="1.344122067293e1" z3="7.675253246010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243221577840e0" y3="1.486706300934e1" z3="1.479183225451e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473447752247e0" y3="1.558924808149e1" z3="1.955439499237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892289087239e0" y3="1.278743527787e1" z3="6.740990041639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677820300194e0" y3="1.346499851053e1" z3="1.598842845751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679309516425e0" y3="1.486020990538e1" z3="3.263335041606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887046172793e0" y3="1.559068584042e1" z3="3.450323461750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371151952645e0" y3="1.277294954738e1" z3="1.645377958999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135309570406e0" y3="1.349023261983e1" z3="5.747841544315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129667054496e0" y3="1.490148025894e1" z3="2.203259254433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369645740322e0" y3="1.560521043479e1" z3="2.757190359654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848422287256e0" y3="1.277592521477e1" z3="1.609253375234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603207527604e0" y3="1.347077694726e1" z3="2.191850765521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592827989445e0" y3="1.488609636040e1" z3="2.910537552757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844372733059e0" y3="1.556921706267e1" z3="2.143234909130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229562238591e1" y3="1.278027933044e1" z3="6.469538253886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107860755525e1" y3="1.346854148542e1" z3="1.372299430911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108679785049e1" y3="1.487392204452e1" z3="2.951371553609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228405144017e1" y3="1.559868005340e1" z3="2.825330172557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474991946334e1" y3="1.279349571276e1" z3="1.674530634328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351700720739e1" y3="1.350349070751e1" z3="5.196348521443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351908012293e1" y3="1.490390703131e1" z3="1.994531630690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474614952908e1" y3="1.561854172553e1" z3="3.210344460566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720506882811e1" y3="1.279860580295e1" z3="1.272209507361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597210934532e1" y3="1.348953443833e1" z3="1.352949207816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595416594116e1" y3="1.490755563778e1" z3="2.546632836613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720159892419e1" y3="1.560296307039e1" z3="2.463411074162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964859590338e1" y3="1.279779613080e1" z3="9.139740984515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844003621745e1" y3="1.347542517889e1" z3="1.798709072860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843585964522e1" y3="1.486474081381e1" z3="3.047230203164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965329639631e1" y3="1.558551156944e1" z3="3.117346759161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.155615177903e-3" y3="1.704942498629e1" z3="-5.594945846833e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.251490863791e0" y3="1.775329318313e1" z3="1.771080882896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217598852845e0" y3="1.915636264305e1" z3="8.199635190983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.551556609083e-2" y3="1.984415668131e1" z3="1.318478145874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470926315278e0" y3="1.699478938192e1" z3="1.208686804391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258108424040e0" y3="1.773542594273e1" z3="2.788496654519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270547995400e0" y3="1.912663466464e1" z3="-8.861674799911e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506174956515e0" y3="1.983862686672e1" z3="8.207137792314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916976504786e0" y3="1.701506228768e1" z3="2.164027642357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704346638134e0" y3="1.770544629152e1" z3="9.132222971017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714830166380e0" y3="1.912802692840e1" z3="-3.005379715627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942779418437e0" y3="1.984827422574e1" z3="-3.277252504757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374662461159e0" y3="1.702068310575e1" z3="1.258685821347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135790411516e0" y3="1.773683802906e1" z3="9.355848393492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159983712425e0" y3="1.915968185533e1" z3="3.778049905006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392783548630e0" y3="1.984166768190e1" z3="-1.724166454095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834779604614e0" y3="1.698317801898e1" z3="9.039992711553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610309349192e0" y3="1.771292833757e1" z3="3.053275512102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621593490649e0" y3="1.912038057132e1" z3="-3.236165404156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856401421476e0" y3="1.980570729628e1" z3="7.922897612392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228935338498e1" y3="1.700919406394e1" z3="8.920260162155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104956312058e1" y3="1.770908596872e1" z3="1.284092200172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107744083283e1" y3="1.911743855083e1" z3="-3.929828163333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230150786915e1" y3="1.984277107555e1" z3="-3.087900245828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473825083853e1" y3="1.703114788580e1" z3="2.204896467288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352074419451e1" y3="1.773773694281e1" z3="1.001591640753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353189492464e1" y3="1.916140393961e1" z3="2.942461755650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474665778874e1" y3="1.987164385648e1" z3="-2.311890904401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720539239925e1" y3="1.702707499766e1" z3="1.125721827040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595675185251e1" y3="1.774045840457e1" z3="8.024880794980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599541901072e1" y3="1.917697642344e1" z3="-2.728241098930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722645593031e1" y3="1.983560403186e1" z3="3.829459139283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965517163965e1" y3="1.704328210573e1" z3="2.261303948779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843955789847e1" y3="1.776120623641e1" z3="4.495037052751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845212932524e1" y3="1.917840798640e1" z3="-9.242165426468e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968738795468e1" y3="1.989598120290e1" z3="1.254535070980e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-2.088147044674e-1" y3="1.620867221849e1" z3="-1.435236553591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.447583337440e0" y3="1.694921182036e1" z3="-1.844226969264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302562339651e1" y3="1.687473870524e1" z3="-1.837389353810e0"/>
        <atom elementType="O" ref="siesta:e002" x3="2.011854832349e0" y3="1.440883608297e1" z3="-1.620519838718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.015911134770e1" y3="1.433550529088e1" z3="-1.842442571462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.701315372556e1" y3="1.411097000749e1" z3="-1.805996003162e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.065851929067e0" y3="9.939021667154e0" z3="-1.354800100638e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.776486714683e0" y3="9.199350497775e0" z3="-1.408876987871e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.362012568994e1" y3="9.891248983437e0" z3="-1.315194892808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.698108146773e0" y3="8.439445386624e0" z3="-1.406715483474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044456549484e1" y3="8.568330603492e0" z3="-1.382944174828e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784764649265e1" y3="6.926404681311e0" z3="-1.285540475280e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.799998725136e0" y3="2.574899273659e0" z3="-1.363185052264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.632445013059e0" y3="2.504712260764e0" z3="-1.342442795079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.380353458906e1" y3="2.748921190946e0" z3="-1.380624338907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.652788272058e0" y3="1.288242577863e0" z3="-1.357218620142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.169870012515e0" y3="1.149345020921e0" z3="-1.498973575253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663573925700e1" y3="4.642189615605e-1" z3="-1.285357731074e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0544,-.0242,.0768;-1.1543,.6594,.0894;-1.1852,2.1243,-.0524;.0359,2.8522,.2482;2.5839,-.0549,.2513;1.3844,.7175,-.0798;1.2689,2.1495,.221;2.5154,2.8322,.2633;4.9781,-.0249,.0401;3.7574,.669,.2275;3.7,2.0959,.3231;4.9231,2.8059,-.0019;7.4082,-.0224,.0273;6.2098,.6583,.0931;6.2187,2.1057,-.0927;7.4105,2.8542,.3181;9.8827,-.0721,.2403;8.7048,.7355,-.1283;8.6016,2.1365,.3415;9.8338,2.8104,.2123;12.3065,-.0253,.0726;11.0793,.6525,.2384;11.0604,2.0965,.3676;12.2566,2.8364,.3431;14.6956,.0055,.063;13.5138,.7135,.096;13.5238,2.2208,-.1217;14.7929,2.8903,.2498;17.2783,-.0115,-.1174;15.9276,.7792,-.1123;15.9956,2.1795,.337;17.1992,2.8883,.2523;19.701,.0324,.0609;18.4699,.7702,.1776;18.3961,2.148,.2981;19.6663,2.8169,.0272;.0376,4.2378,.1116;-1.2038,4.9719,.1141;-1.2245,6.4166,.1596;-.0094,7.1227,.1598;2.508,4.249,.1121;1.2777,4.9618,.0157;1.2429,6.4011,.0855;2.4679,7.0803,.225;4.9666,4.2711,.167;3.7347,4.9691,.2432;3.7123,6.3946,.3178;4.9153,7.1129,.2506;7.4069,4.2577,.1445;6.1902,4.9692,.1616;6.1507,6.4078,.1837;7.3969,7.0925,.1586;9.8431,4.2097,.0708;8.6156,4.9472,.0217;8.6196,6.3649,.1287;9.8548,7.0384,.2342;12.2781,4.2537,.2205;11.0651,4.9575,.1827;11.0528,6.381,.2673;12.2933,7.122,.227;14.741,4.2928,.1642;13.5231,5.0035,.2112;13.529,6.4133,.1684;14.7395,7.1546,.1567;17.1842,4.3049,.0591;15.936,5.0178,.0386;15.908,6.429,.0797;17.1272,7.1901,-.0978;19.6953,4.2527,.1861;18.4487,4.9359,.1661;18.4945,6.3825,-.1496;19.6653,7.1472,.209;-.0193,8.5173,.2588;-1.1975,9.2733,.3205;-1.2421,10.69,.187;-.0404,11.3953,.2479;2.5245,8.4818,.0097;1.2194,9.1797,-.1457;1.1996,10.681,-.058;2.4598,11.3948,.1676;4.8576,8.5291,-.0706;3.6839,9.299,.1909;3.6801,10.6961,.1691;4.9114,11.3796,.1412;7.4237,8.5445,.1283;6.1585,9.3102,-.2104;6.1361,10.7067,.2096;7.3611,11.3588,.2448;9.8934,8.4522,-.1413;8.6718,9.2494,.1689;8.6315,10.6447,.184;9.8629,11.3764,.1701;12.33,8.5055,.2731;11.1179,9.2332,.0611;11.0937,10.6736,.1449;12.2904,11.3897,.083;14.8095,8.5484,.2452;13.5529,9.2028,-.0301;13.5556,10.6942,-.1191;14.7784,11.4054,.2063;17.2125,8.5761,.3148;15.9765,9.291,.3703;15.9739,10.7111,.2318;17.2057,11.3963,.1155;19.6736,8.5579,.2907;18.4243,9.2874,.1911;18.4351,10.7,.0489;19.6522,11.3934,.0339;-.0219,12.7808,.1783;-1.2456,13.4901,.0892;-1.2599,14.8787,.0999;-.0254,15.6062,-.1967;2.4608,12.7691,.1652;1.2212,13.4412,.0768;1.2432,14.8671,.0001;2.4734,15.5892,.1955;4.8923,12.7874,.0674;3.6778,13.465,.1599;3.6793,14.8602,.3263;4.887,15.5907,.345;7.3712,12.7729,.1645;6.1353,13.4902,.0575;6.1297,14.9015,.2203;7.3696,15.6052,.2757;9.8484,12.7759,.1609;8.6032,13.4708,.2192;8.5928,14.8861,.2911;9.8444,15.5692,.2143;12.2956,12.7803,.0647;11.0786,13.4685,.1372;11.0868,14.8739,.2951;12.2841,15.5987,.2825;14.7499,12.7935,.1675;13.517,13.5035,.052;13.5191,14.9039,.1995;14.7461,15.6185,.321;17.2051,12.7986,.1272;15.9721,13.4895,.1353;15.9542,14.9076,.2547;17.2016,15.603,.2463;19.6486,12.7978,.0914;18.44,13.4754,.1799;18.4359,14.8647,.3047;19.6533,15.5855,.3117;-.0092,17.0494,-.0056;-1.2515,17.7533,.1771;-1.2176,19.1564,.082;.0355,19.8442,.0132;2.4709,16.9948,.1209;1.2581,17.7354,.0279;1.2705,19.1266,-.0089;2.5062,19.8386,.0821;4.917,17.0151,.2164;3.7043,17.7054,.0913;3.7148,19.128,-.0301;4.9428,19.8483,-.0328;7.3747,17.0207,.1259;6.1358,17.7368,.0936;6.16,19.1597,.0378;7.3928,19.8417,-.0172;9.8348,16.9832,.0904;8.6103,17.7129,.0305;8.6216,19.1204,-.0324;9.8564,19.8057,.0792;12.2894,17.0092,.0892;11.0496,17.7091,.0128;11.0774,19.1174,-.0393;12.3015,19.8428,-.0309;14.7383,17.0311,.2205;13.5207,17.7377,.1002;13.5319,19.1614,.0294;14.7467,19.8716,-.0231;17.2054,17.0271,.1126;15.9568,17.7405,.0802;15.9954,19.177,-.0273;17.2265,19.8356,.0383;19.6552,17.0433,.2261;18.4396,17.7612,.045;18.4521,19.1784,-.0092;19.6874,19.896,.0125;-.2088,16.2087,-1.4352;6.4476,16.9492,-1.8442;13.0256,16.8747,-1.8374;2.0119,14.4088,-1.6205;10.1591,14.3355,-1.8424;17.0132,14.111,-1.806;1.0659,9.939,-1.3548;6.7765,9.1994,-1.4089;13.6201,9.8912,-1.3152;3.6981,8.4394,-1.4067;10.4446,8.5683,-1.3829;17.8476,6.9264,-1.2855;-1.8,2.5749,-1.3632;5.6324,2.5047,-1.3424;13.8035,2.7489,-1.3806;1.6528,1.2882,-1.3572;9.1699,1.1493,-1.499;16.6357,.4642,-1.2854;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2345678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.8446022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8713678</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38685.9884870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35507.4674656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3351859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.4913273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3892152</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8351113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2022385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.9083338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4570655</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.0314336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.9988598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3796258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1966274</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.3339485</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2911172</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.9527772</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4144682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3742438</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.1140438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.3474738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3229789</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.4783320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.6763578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3408724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2336433</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.8050980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2543130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.6088340</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.9767503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3405243</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2962916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.9293716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3737079</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8752043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.0599022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3977872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.8525388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2798821</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2333240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6646941</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.3358581</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3708062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2862652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.7373609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3080502</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8859406</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.7748760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3930177</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2757541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0124390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3542540</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6409625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0400826</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3089276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1664563</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1972593</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3359588</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9639578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2402031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3422745</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6168347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1411982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3357751</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0070722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3667183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3273817</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5058578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2789901</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3190879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7838214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4630945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3383739</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4946062</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3888063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3411934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6512839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5306817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2672290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8256130</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6304252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3242158</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4013457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5703679</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3679847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8135935</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.8166876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3047732</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5367835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7082285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3459062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4317879</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.8468468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3796283</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3986285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7795010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3805225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4459475</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.8732343</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3079131</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8313638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9370018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2967905</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4121656</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.8028656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3811247</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.5516987</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.8703185</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3124222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1388917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7904096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2363482</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3969289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.8382825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3823369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4038823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9092593</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3730982</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4865103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9382224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3445239</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6066662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0069409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3426147</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3632928</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9170322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3610609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.5414483</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9621195</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3162096</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1780345</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.8729345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2449780</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4268310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9241221</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4037458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3536860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9838263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3585179</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5468137</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0086634</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3392258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8068225</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0163540</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3283292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3702342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9735631</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3654791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.3844397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0314185</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3175275</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0438092</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9317656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2430166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4183701</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9802335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4003719</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3815233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0351266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3425425</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5304187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0447223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3428262</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9125024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0609539</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3194335</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3733696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0050218</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3592864</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.3482280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0757118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3215787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8033431</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9768133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2655006</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4572014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0441917</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4122527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3733474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0648891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3461410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5657237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0830694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3405207</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8660414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0908811</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3215667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4759610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0435743</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3483769</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2873224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1030629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3210970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8029309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0153950</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2600924</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4623539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0738503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4127385</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3754922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0921881</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3413017</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5745722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1137638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3371487</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8135885</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1174148</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3237154</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6788512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0722322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3385213</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2001132</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1026434</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3207486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7702285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0487544</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2592357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4988713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0999746</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4201350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3742321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1095555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3414668</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5983341</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1366110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3329543</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8092367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1360865</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3223640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8223550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0931675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3368059</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1442081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1045963</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3235078</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7529473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0732326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5054384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1202138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4224165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3652810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1277949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3437984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5966630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1570669</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3330245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7979945</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1536594</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3227537</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7371832</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1121639</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3442264</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1089254</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1356688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3249217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8492964</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.0926915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2456150</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4965183</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1282435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4207267</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3691740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1435214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3414324</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6060463</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1706737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3328155</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8740485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1660330</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3178165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7643310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1196585</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3442440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0747578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1455666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3267434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7765525</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1089785</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2555593</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5048875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1474933</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4226168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3678358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1549406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3419617</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6089080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1827999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325656</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7955182</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1774517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3225841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7380160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1376139</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3461229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0704860</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1611890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3263880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8575747</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1202648</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2441763</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5015187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1508249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4228849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3672145</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1653478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3416471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6167850</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1924320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3328745</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9026135</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1849319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3160228</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7492980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1381513</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3468257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0287222</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1682002</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3287264</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7906737</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1324903</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2535874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4996376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1655725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4219819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3667605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1732114</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3413344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6169352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2005263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3327673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7980837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1929402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3225030</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7251183</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1540354</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3478482</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0352830</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1795386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3278921</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8732364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1393600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2424963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5009548</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1651550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4235669</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3660522</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1800933</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3412848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6276147</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2070820</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3329410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9230474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1970643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3148328</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7414964</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1504708</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3479975</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9896583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1826797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3304332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7904806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1492909</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2537657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4981291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1784928</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4221025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3656759</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1853359</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410893</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6247946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2125756</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3328334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7965472</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2031481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3226136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7209279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1654151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3484846</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0032606</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1910598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3291435</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8850613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1530766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2411062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4997761</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1746865</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4237479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3650325</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1900967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3411038</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6362640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2170632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3329472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9405507</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2049742</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3137867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7430404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1584624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3483239</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9554407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1914740</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3319039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7847406</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1614910</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2545453</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4966177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1875372</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4219427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3646214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1935422</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6313133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2209341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3327835</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7906927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2100060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3229486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7216459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1735426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3486779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="142">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9765714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1985779</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3301277</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="143">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8939268</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1630952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2398838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="144">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4983632</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1810214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4236553</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="145">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3640051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1969727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="146">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6433874</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2241318</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3328875</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="147">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9563993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2104038</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3128302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="148">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7476136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1637800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3484126</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="149">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9257692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1970254</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3331908</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="150">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7756505</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1705095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2557022</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="151">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4948233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1941404</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4215265</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="152">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3634443</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1992201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3410780</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="153">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6361669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2268207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3326987</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="154">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7816176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2146737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3234674</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="155">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7218236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1796103</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3488398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="156">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9548845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2037903</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3309059</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="157">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9008819</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1703161</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2387767</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="158">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4968212</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1855327</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4234046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="159">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3628845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2019179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3411156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="160">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6490796</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2292336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3328197</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="161">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9706024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2140908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3119694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="162">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7502571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1672967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3485433</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="163">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9000475</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2009920</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3343384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="164">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7651146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1776520</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2571023</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="165">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4928173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1992801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4209640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="166">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3622205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2033927</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3411671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="167">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6397355</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2313149</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3326229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="168">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7707913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2181213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3240991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="169">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7200119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1844175</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3490276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="170">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9373689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2079014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3315230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="171">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9059203</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1758835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2378602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="172">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4950356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1888337</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4230920</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="173">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3616938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2056893</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3412112</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="174">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6537191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2333243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3327632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="175">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9825356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2167514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3112386</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="176">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7509192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1699548</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3486970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="177">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8777266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2042133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3353579</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="178">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7538497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1834020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2586374</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="179">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4905377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2033393</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4203352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="180">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3610702</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2067519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3412761</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="181">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6420421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2348344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325641</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="182">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7592342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2209329</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3247839</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="183">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7170696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1884150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3491906</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="184">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9229352</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2112842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3320137</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="185">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9085431</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1802932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2371800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="186">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4931952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1915659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4227541</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="187">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3605138</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2088118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3413451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="188">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6570718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2365704</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3327159</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="189">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9918917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2190176</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3106542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="190">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7502236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1719909</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3488378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="191">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8580291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2068888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3362609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="192">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7426688</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1882680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2601869</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="193">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.4882640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2068648</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4196779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="194">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.3599344</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2095947</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3413985</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="195">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6433479</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2378205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="196">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7476539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2233343</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3254694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="197">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7137337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1919324</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3493172</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="198">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9107970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2142927</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3324172</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="199">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9088620</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1841487</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2367468</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.110203</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">9.876806826590e-1 -8.278514669830e-2 -7.330679673099e-1 -4.489627429119e-1 1.113238224056e0 -1.618426449772e-1 1.305349007536e0 -6.674426485809e-1 -7.894895558145e-1 3.616636546206e-1 -3.213432483600e-2 -7.534448078595e-1 -1.116577628555e0 3.450753514399e-1 6.905086883516e-4 -1.920245889691e0 -8.141424935581e-1 -2.344580500430e-1 3.211878515060e-1 -3.826441580366e-1 -8.659428398729e-1 5.792717995490e-1 4.939910198383e-1 5.283243145234e-1 -1.068030842735e-1 6.908389984958e-1 7.199580812617e-1 4.315608920882e-1 4.519974291576e-1 3.105670702678e-1 5.473561259260e-1 1.910128539904e-1 -1.145178047478e0 1.703156359746e-1 1.266670951285e0 -7.250108482989e-1 7.226517659404e-1 2.823106241410e-1 -8.215928220508e-1 3.282648624224e-2 -1.006306968762e-1 -4.795005934787e-1 2.707746243842e-1 2.806089006325e-1 6.306140123900e-1 2.287029922327e-1 -6.893829175229e-1 -1.035828069846e0 1.738445993478e-1 1.053267851458e0 -6.091546675485e-1 
-6.587692493580e-1 4.202265988575e-2 -1.184228000303e0 7.141922419707e-2 3.633941920090e-2 -7.412306345608e-1 7.353274782472e-1 5.709355649890e-1 1.052728097083e0 -2.174491634592e-1 7.435192322374e-1 5.001157576979e-1 -3.580774032278e-2 2.746368164357e-1 4.221583438306e-1 6.674016707511e-1 5.603468766958e-1 -6.928355880891e-1 -2.793314019223e-1 3.922830686148e-1 -6.409781923493e-1 6.364734168839e-1 6.452396866948e-1 -4.938803078519e-1 -2.617539473125e-2 2.031890945394e-1 -7.445974831188e-1 -6.346353022630e-1 -1.103731145064e0 1.121759118665e0 -9.609541829372e-1 -6.435898253740e-1 -3.998825510479e-1 -1.022518488942e0 1.354018457349e0 6.005684487013e-1 8.535042952891e-1 -4.428952056771e-1 1.134549424830e0 -1.891039132201e-1 -2.541184732324e-1 -1.237475035036e0 -8.294879575643e-1 -4.069145231027e-1 1.980452375040e-1 1.196357743484e-1 2.905373975222e-1 5.993020662446e-1 2.495970877107e-1 -8.611215645192e-1 -1.273501587222e-1 1.522561787156e0 -5.403580974490e-1 -1.037144581985e0 -9.807506006541e-1 
1.107742326934e0 -9.046729367089e-1 -2.004329119737e-2 6.635917267866e-1 2.266120333628e-2 -3.753678168468e-1 -4.015970046999e-2 1.989673482734e-1 -3.573151319903e-1 -5.028892394175e-1 5.185624654938e-1 2.354539469294e-1 -2.389637583520e-1 4.051522156893e-1 -1.511220539711e-1 6.238386097051e-1 6.904649096297e-1 -4.555518057692e-2 3.464589218845e-1 7.698372733668e-1 5.411560829387e-1 -7.444767611918e-1 2.121853064420e-1 -8.585136351326e-2 -5.796389337264e-1 3.046932713208e-1 -4.371041563213e-1 -3.993443013633e-2 4.083984523923e-1 2.982910073916e-1 5.373379421398e-2 -6.757263095880e-2 -9.908745397610e-2 -7.698819071334e-1 -1.601017263846e-1 8.162658368710e-1 -4.062896901853e-1 -2.984449449759e-2 1.158755574502e-1 -4.484583120497e-1 1.334013369753e-1 -1.468350499778e0 5.258343942624e-1 9.109904745054e-2 3.442984033143e-1 9.511697601649e-2 1.319551273651e-1 8.247623976630e-3 5.083525099826e-1 -2.756208072432e-1 1.212150455312e-1 1.228328399474e0 6.834142737285e-1 7.664969911666e-1 -2.038571815324e-1 
9.402990125466e-1 -4.940554406621e-1 6.000506375041e-2 4.155489073374e-2 -6.533459253918e-1 3.371270688066e-1 -1.383490053936e-1 -2.179743008237e-1 2.774083237406e-1 7.798551926402e-1 -1.502924607761e-1 -5.703728768172e-1 1.357577767830e-1 7.017398593952e-1 -7.220312269242e-1 -3.569314855890e-1 9.495438998052e-2 -2.881668253453e-1 7.164716772298e-1 1.094258155046e-1 1.364006365263e0 5.422879434451e-1 -4.154750286058e-1 -2.064335859658e-1 -3.572667718717e-1 -7.602641869880e-1 -3.326119206846e-1 2.226228082455e-1 -9.723756733660e-2 -7.697714526927e-1 8.047265114626e-1 1.015197541429e0 -6.085800910450e-2 1.042682245435e0 9.726899440716e-1 2.315402647254e-1 2.622850618788e-1 1.463300413483e0 -7.149833002344e-1 -2.980341550754e-1 9.050405961216e-1 -3.850995310954e-1 7.283856113530e-1 -3.439792807216e-1 1.211830844084e0 3.495452414384e-1 -3.814293434288e-1 1.039874139199e0 -1.438993442290e0 -7.466685627550e-1 3.029348333955e-1 1.004369740571e0 1.332685035447e0 -2.158531938933e-1 -3.863324008151e-2 
6.222748722908e-1 -3.091019232692e-1 -5.208173137162e-1 -1.161658860946e0 -8.138990425860e-1 -4.847024321730e-1 7.394899106077e-2 -3.575898262791e-1 2.660002131849e-1 4.484741284683e-1 -3.422378218697e-1 -6.922816701625e-1 -8.239433710480e-1 4.627332285739e-3 -3.372323189787e-1 -5.703361320962e-2 7.671925234339e-1 -2.636362229825e-2 3.851168469215e-1 -3.382258446389e-1 -1.340941926250e-1 3.090875648894e-3 -1.006799066083e0 -5.719342534288e-1 4.116608379745e-1 -9.035498155808e-1 -3.652221564240e-1 -1.360130344266e-1 -1.539344301728e-1 -4.964520129631e-2 -3.785833672070e-1 -6.390673340754e-2 3.025679322600e-1 2.371261636165e-1 4.059293184932e-1 2.060442365103e-1 -7.235454020953e-1 -6.096344316848e-1 -1.129545435577e0 -4.994034968208e-1 -1.113280338451e0 1.028818084567e0 -2.410939338583e-1 -9.568950752560e-2 -3.586366353271e-2 7.596225762301e-1 1.820476383728e-1 -4.612766346536e-1 -1.617716926382e0 5.377700157642e-1 2.270265230679e0 -9.444941612599e-1 5.313503424027e-1 -2.856144212834e-1 -1.894946614269e-2 
-3.843163290022e-1 4.014370195675e-1 -3.314543561375e-1 -3.715512685925e-1 -1.459897806572e-1 -5.699887782959e-1 -2.990034524529e-1 -8.772035871401e-1 1.658855436295e-1 -4.339490161960e-1 -8.384536740442e-1 -8.823041583334e-2 1.135670330442e-1 -4.848472716843e-1 -2.043277410739e-1 -7.311021571719e-1 -2.505578770984e-1 -1.033807794286e0 1.864042905171e-1 1.136112514508e-1 5.056271650391e-1 4.278282702873e-1 2.748397043955e-1 -1.680972789245e-1 -1.605233041237e-1 3.991464702100e-1 -5.586499739133e-1 -1.034673302283e-1 -5.945553648417e-1 -4.795746452587e-1 1.033334843234e0 -6.107375023180e-1 9.897293741471e-1 -6.090585762987e-1 -6.655235933738e-1 6.298955638505e-1 -5.917938792395e-1 4.208482872899e-1 2.167621743322e-2 -4.070059805556e-2 5.748219662867e-2 -4.720436933383e-1 -4.760784616283e-2 -5.963693662330e-1 5.642311020289e-1 -8.677070745802e-1 3.778242820999e-1 -6.480209618315e-1 -6.910377486932e-1 7.603586251720e-1 2.263582567093e-1 -5.285290953902e-1 5.466260693140e-1 2.195161299811e-1 -3.240879921119e-1 
-5.979213625272e-1 2.729821155794e-1 6.435323529639e-1 5.882172788467e-1 -2.108258467097e-1 2.232315772346e-1 1.187522635635e0 -2.852852187790e-1 -1.299342278617e0 4.230747189550e-1 -3.561191342369e-1 -5.159582916037e-1 3.295558323622e-1 1.654136023048e-1 9.179623881708e-1 -9.405636809341e-3 1.438136849221e0 -1.338890448410e-2 -2.902438057700e0 -2.602192833666e-1 1.198494742458e-1 3.557040602893e-1 9.524920597167e-1 7.915871603537e-2 4.165558446593e-1 4.335931486391e-1 4.478336675178e-1 5.597983927240e-1 5.333453392928e-1 1.420186348882e0 -2.461103239412e-1 6.923380672447e-1 1.234004503033e-1 -5.768193842173e-1 -3.755817234754e-2 3.697783774052e-1 1.897414758966e-1 2.365890489365e-1 3.323779369421e-1 1.075542767737e0 2.793028890056e-1 -4.787553498526e-1 1.355616209940e-1 1.220420726130e-1 -7.599426382885e-1 -1.922904193172e-1 -2.737502736732e-1 -3.531072524549e-1 2.760163472783e-1 -4.113024665110e-1 2.736697492145e-1 5.375651653371e-2 -3.532410049975e-1 -1.434452655925e-2 -4.094190701069e-1 
-2.297997032910e-1 6.677848055679e-2 -5.985080208298e-1 3.808036019681e-1 3.382224079130e-1 1.849759947023e-1 -4.976869114329e-1 3.638404330961e-1 4.314792055651e-2 -2.450904362595e-1 8.031652497805e-1 -7.823566578786e-1 4.148510955195e-1 -5.648202973296e-1 -3.335818382162e-1 -1.917600295080e-1 4.990472151219e-1 -4.568658730886e-1 3.989732479017e-1 -8.772770190961e-3 9.334823810879e-1 -2.133949687548e-1 -7.212391229786e-2 2.925808146411e-1 2.190251054848e-2 -2.007469399894e-1 -6.788657712019e-1 -5.898591352526e-2 -3.901080589488e-1 -3.375056615831e-1 1.626340280203e-3 8.039970107317e-1 3.831234185836e-1 6.914718734749e-1 6.207826015768e-1 8.161494795793e-3 6.973289587495e-2 3.114027813085e-1 -1.184836571516e-1 -5.230256372279e-2 -5.739588008863e-1 8.869733634792e-2 -3.324310141145e-1 4.936995920358e-1 9.662683165353e-2 -1.261779399112e-1 1.781762535285e0 -4.106523176321e-2 -7.821239140437e-2 5.378458148150e-1 -8.432887306417e-1 -2.304617973259e-1 -8.848078899607e-2 -1.236927854738e0 -3.493286403313e-2 
-8.824823167329e-2 -6.311441561187e-2 2.686541558886e-1 5.991403719198e-1 -2.877985823037e-1 -2.471794103542e-1 1.167358561873e-1 4.752938512051e-1 -3.830089932752e-2 3.039316495251e-1 2.761659314512e-2 3.366762528267e-1 -1.047361430539e-1 -1.541025818178e-1 -2.323534703898e-1 -3.581263358780e-2 4.738438483376e-1 3.752469437959e-1 -6.262241147722e-1 -2.095352558038e-1 -5.010041807824e-1 -5.050957605654e-1 1.132346914678e-1 -1.908591782723e-2 3.879392716859e-1 -7.480874413522e-3 3.172641415115e-1 -4.427854998027e-1 6.684110549014e-1 -2.054774460516e-1 -5.088876420500e-1 3.520856968387e-1 -2.189811345508e-1 -5.840350107372e-1 -1.384963880608e0 1.131246585277e-1 -7.018389544353e-1 -1.477378475783e0 4.367698611084e-1 -4.371186644359e-1 -6.613190148172e-1 -1.795154780510e-1 -4.723187494111e-2 3.816474084014e-1 1.053096878503e-1 8.845615035674e-1 -5.712012562775e-2 4.893102960592e-1 5.940428388240e-2 -4.774811499469e-2 1.387820382544e-1 -6.394742044374e-1 5.180423196356e-1 -1.844878520774e-1 3.498811771663e-1 
-4.696437917397e-1 8.989624832495e-2 -3.849839683597e-1 -1.656075643581e0 -4.826099757477e-2 -1.627181311947e-1 -2.294634115483e-2 -2.859775160843e-2 -4.053465672282e-1 4.965895844988e-1 1.588539005386e-1 -2.967880404382e-1 4.440046653284e-1 8.419775510524e-1 2.014015470589e-1 -7.743064282656e-3 3.442457312676e-1 -1.938313725708e-1 -1.235722681798e0 3.451958859971e-2 -4.422952555770e-1 -6.174387137103e-1 -1.319459564474e-2 -4.937092158583e-2 5.875440417870e-1 -2.397791324282e-1 1.234821138732e-1 2.510154369816e-1 8.326075299816e-1 -3.583369093922e-2 1.370404284913e-1 -3.483380439732e-1 -1.177318953762e0 5.027079940783e-1 -4.855031397330e-1 2.574372080101e-2 -6.826707602324e-1 -3.091122704123e-1 -5.030940750275e-1 -2.671749928109e-1 -1.361679590548e-1 -9.395568911061e-1 8.287442753621e-1 5.063848974304e-1 -1.070181879451e0 5.768282229094e-1 -5.478610038943e-1 -7.542732131699e-1 2.746101890116e-1 9.940316361053e-1 1.618844763225e0 -4.472910071639e-1 5.731744882983e-1 8.642702457174e-1 2.769393939685e0 
-6.492768830910e-1 8.214594953121e-1 2.743187246043e0 -2.416432718574e0 5.234377534947e-1 2.104889002440e0 2.057838652982e-1 3.543736156625e-1 1.286427032564e0 -4.509850257288e-1 -2.334439981810e-1 -3.142857011143e-2 5.932816903376e-1 5.592568196092e-1 2.669323565842e-1 8.582026514423e-1 -1.422965582695e0 -1.473222445485e0 -3.626126470823e-1 5.286660436750e-2 -5.073758405412e-1 6.072337596187e-1 1.621521410507e0 4.706153228102e-1 1.006983801551e0 1.873856294862e0 -1.141693957654e0 -2.521126840046e-2 -7.411043671162e-1 -1.242063088748e0 -3.576888976001e-1 -7.353539477968e-1 1.799552955098e0 -7.789551500302e-1 -1.096492222304e-1 7.601062606270e-1 7.229213860388e-1 -1.195145682695e0 -4.149928479603e-1 -1.830610041678e0 4.678701352168e-1 3.140281740577e-1 -1.610848269962e0 -1.087535233331e0 1.772527016635e0 -2.195373555874e-1 4.790525844011e-1 -1.705984885059e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.028891743220e-1 -2.406250188790e-1 -1.091996593522e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.902438057700e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.701158083891e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.902438057700e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018912455114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150370515124e-1 5.030680512166e-1 4.706292528464e-1 7.741309349180e-1 4.688235263425e-1 4.930371948716e-1 1.576862310387e-1 4.784315013348e-1 4.813504947130e-2 3.173116409248e-2 3.442631872722e-3 2.836243336418e-2 4.639743223178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001605311002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904263463493e-1 5.140028557267e-1 4.610459740256e-1 7.509518945561e-1 4.378357902560e-1 4.776503901612e-1 1.775291019578e-1 5.274970962415e-1 4.561212654305e-2 2.665051339710e-2 3.674030316378e-3 3.712260615824e-2 5.160658531281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951474888567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.703064503107e-1 6.048281258062e-1 3.779485174030e-1 5.535889562356e-1 3.770341363908e-1 5.522139570178e-1 2.898181724452e-1 5.477343473914e-1 4.887172070938e-2 5.977572586630e-2 5.911599689306e-2 5.626636255521e-2 5.397241954216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.050823889763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971686548809e-1 5.025920179348e-1 4.671744070533e-1 8.084466750669e-1 4.865149670399e-1 4.885484870577e-1 1.782663408696e-1 4.608403871807e-1 4.936990767441e-2 3.150427128042e-2 6.358882130037e-3 2.759406741240e-2 4.644482418164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014078700997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703304584352e-1 5.321300199220e-1 4.571299999024e-1 7.400845806401e-1 4.846053153087e-1 5.099045392651e-1 1.783689230186e-1 4.791736367034e-1 4.793536194318e-2 3.372453634061e-2 7.119189652086e-3 2.603252000166e-2 4.753961986365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986493581185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.659894328653e-1 6.051853664915e-1 3.700092504377e-1 5.775863297228e-1 3.899864561566e-1 5.266089742633e-1 3.070426696550e-1 5.243296638259e-1 5.829542267365e-2 6.905951494144e-2 7.319137359786e-2 7.082488073819e-2 4.838424581589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929586751665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.404867102715e-1 5.801151829061e-1 4.633036216005e-1 5.957281607768e-1 4.062036359027e-1 4.920680404043e-1 2.013210964185e-1 5.493487111048e-1 4.893736540463e-2 3.046826614329e-2 2.905854034809e-2 4.540443997311e-2 4.714298041074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993614822592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797968138610e-1 5.231623483171e-1 4.361929032761e-1 7.162573939963e-1 4.394955716529e-1 5.183082969755e-1 1.977683916630e-1 5.096901264902e-1 4.724926610981e-2 3.444587503337e-2 7.619483663194e-3 3.413113868365e-2 4.949721286995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981976523405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663167203033e-1 5.257940408946e-1 4.424534717336e-1 7.260014625957e-1 4.326164248091e-1 5.160398897949e-1 1.913613470023e-1 5.136925333324e-1 4.873974745367e-2 3.366893774895e-2 4.086640441332e-3 3.446784867542e-2 4.673745862007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985595866517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747102587513e-1 5.218118893097e-1 4.310456525242e-1 7.114599960226e-1 4.388999589360e-1 5.115327237029e-1 2.037383872714e-1 5.204582230622e-1 4.664805844134e-2 3.375321580561e-2 5.292823948701e-3 3.629250754099e-2 4.995217119979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021568154746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909415689969e-1 5.130718520406e-1 4.609547384359e-1 7.685732977634e-1 4.941923356423e-1 4.906044921527e-1 1.729783187989e-1 4.629816984534e-1 4.629898997056e-2 3.448216323811e-2 7.164087451335e-3 3.103582588758e-2 4.828878591441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950083819748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.087489244006e-1 5.820947055459e-1 4.075679351507e-1 5.661713366432e-1 3.935510989752e-1 5.289371258184e-1 2.705431155561e-1 5.372980158958e-1 4.732730938464e-2 4.981991814813e-2 5.461164124274e-2 5.134784249196e-2 5.206485049413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005476421954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066298180058e-1 5.099123647100e-1 4.477634375881e-1 7.535811436704e-1 4.626071895736e-1 5.053088628385e-1 1.626582745573e-1 4.935200784708e-1 4.775450274012e-2 3.235174689055e-2 3.732963194295e-3 3.075629956671e-2 4.889974014818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009976217724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874384991348e-1 5.176913559786e-1 4.605313487295e-1 7.529636774088e-1 4.416135509096e-1 4.857980138317e-1 1.764644962117e-1 5.254115303227e-1 4.700937022707e-2 2.561554918673e-2 4.065703788854e-3 3.516835859116e-2 5.020476340295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987219667248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.798520149993e-1 5.963571544808e-1 3.780911286992e-1 5.577520219227e-1 3.804406541683e-1 5.520004444255e-1 3.095029255840e-1 5.334583978893e-1 4.989911964390e-2 6.711825979721e-2 6.711282381897e-2 6.013786941864e-2 5.549685239991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043433603215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904694491998e-1 5.091478230719e-1 4.642407747006e-1 7.980147702088e-1 5.079962540419e-1 4.823178733170e-1 1.791107871446e-1 4.537449957446e-1 4.720697257633e-2 3.197558953814e-2 7.379911449103e-3 2.451488203808e-2 4.731352018464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011507376845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807872595615e-1 5.383218216176e-1 4.506449114618e-1 7.353628652677e-1 5.026409497734e-1 5.096662288095e-1 1.626519935324e-1 4.670121474879e-1 4.661597563850e-2 3.475282877374e-2 9.943637261770e-3 2.564985284366e-2 4.745690481544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949275504628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.511947451364e-1 6.121149490813e-1 4.013772586779e-1 5.401681783214e-1 3.996254019480e-1 5.105976164326e-1 3.229205851844e-1 5.082595613556e-1 5.460351979466e-2 6.890694490732e-2 6.807248008021e-2 6.632721606763e-2 4.510704764094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001219533375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748464739652e-1 5.527273817527e-1 5.141089675953e-1 6.927351965938e-1 4.564730262928e-1 4.555893159514e-1 1.693769726883e-1 5.137498986338e-1 4.658961553982e-2 2.470903854615e-2 1.325118038814e-2 3.950646672302e-2 4.755599870505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965617839156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721096884583e-1 5.293023972098e-1 4.124503087053e-1 6.788054177115e-1 4.339980635793e-1 5.352421713520e-1 2.054676102056e-1 5.189879841724e-1 4.788081674996e-2 3.846280393280e-2 9.559231592143e-3 3.404861910691e-2 4.930272638062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984258511867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719875731471e-1 5.216903274198e-1 4.365067979429e-1 7.357029679427e-1 4.353289045166e-1 5.176809854205e-1 1.868089267328e-1 5.141239367202e-1 4.849979742317e-2 3.151851605217e-2 3.121685643010e-3 3.377214931268e-2 4.751594359329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975382897897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890873423093e-1 5.189052015753e-1 4.415136262154e-1 7.019044194550e-1 4.340998529585e-1 5.044366893684e-1 1.890706114796e-1 5.226850952500e-1 4.596830817394e-2 3.398096189500e-2 6.303249634976e-3 3.712668933500e-2 5.030085024608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003246049616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918920970173e-1 5.133035832367e-1 4.517919765447e-1 7.651918647554e-1 4.653611112808e-1 4.883063924802e-1 1.740844481070e-1 4.907094370797e-1 4.533106889481e-2 3.081015145439e-2 3.780409364779e-3 3.406528342134e-2 4.861822597907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024903838569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.058758579521e-1 5.169639453013e-1 4.858048232576e-1 7.623606002619e-1 4.996519223500e-1 4.746279185619e-1 1.541038492916e-1 4.684659388432e-1 4.496470533482e-2 3.137056890847e-2 7.510519488544e-3 2.566266421733e-2 4.754052480033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008927412472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899668159427e-1 5.124427276237e-1 4.310724101457e-1 7.483338384378e-1 4.705327099075e-1 5.196403730033e-1 1.822444624817e-1 4.916793994514e-1 4.915014807439e-2 3.409489719240e-2 3.842517729054e-3 2.769330339735e-2 4.823380908473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011934834130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144564240756e-1 5.066626511800e-1 4.751788499240e-1 7.649397678161e-1 4.597115009130e-1 4.722797961175e-1 1.566052856513e-1 5.026522335312e-1 4.794433457291e-2 2.626965944717e-2 3.390009737454e-3 3.388459717521e-2 4.795972398854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014543239294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.674699234717e-1 5.985125959297e-1 4.140310921475e-1 5.563203057596e-1 3.964182899736e-1 4.940481089392e-1 3.325075916154e-1 5.206320481901e-1 4.385886425577e-2 7.804789261977e-2 7.650925826655e-2 7.498922872157e-2 6.119803940314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951395818126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.545788222603e-1 5.755831946933e-1 4.498555324763e-1 6.038606855949e-1 4.571272858770e-1 5.143753569756e-1 1.918662600395e-1 5.132913765805e-1 4.756709657494e-2 3.569671669697e-2 2.342095756238e-2 3.568761134181e-2 4.848492145240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998282846210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.138604130272e-1 5.713245577204e-1 3.663137541675e-1 6.301073218058e-1 3.978006015033e-1 5.573093068594e-1 2.824488774800e-1 4.955329599342e-1 5.311591491310e-2 6.448099812527e-2 5.793315478270e-2 5.232059111246e-2 5.573439477854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004315691261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306805461802e-1 5.639796414313e-1 4.215070444541e-1 5.991233376850e-1 3.913752150976e-1 5.178289482070e-1 2.992423089188e-1 4.922314367876e-1 5.188628531708e-2 6.174546586293e-2 6.342914931614e-2 5.864990302326e-2 5.263640898008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048142068418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834708713528e-1 5.124697905655e-1 5.116170205659e-1 8.061975666958e-1 4.765495250160e-1 4.369982540273e-1 1.768964399454e-1 4.841084624484e-1 4.586359424625e-2 2.479876837630e-2 7.338226257427e-3 3.270060556177e-2 4.913294335897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975885378304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717520293282e-1 5.253569861266e-1 4.288777182011e-1 7.036757115251e-1 4.466179887705e-1 5.185473369853e-1 1.944772245075e-1 5.139705276987e-1 4.823798157793e-2 3.514919370242e-2 3.641322389807e-3 3.844332676282e-2 4.713803072820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000886262463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794539347703e-1 5.176280491087e-1 4.526988686649e-1 7.530238673111e-1 4.332507580704e-1 5.050325531165e-1 1.836404102040e-1 5.090520584637e-1 4.799190861653e-2 3.392841722253e-2 3.230015983736e-3 3.373470723552e-2 4.822071369526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998410498168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946782575271e-1 5.155002233663e-1 4.432145609586e-1 7.234307873619e-1 4.902286085709e-1 5.128310802668e-1 1.862573651152e-1 4.674118298550e-1 5.098408296061e-2 3.563092143070e-2 6.892195595251e-3 2.753697776699e-2 4.381360739232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027390822000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805915595179e-1 5.137845282608e-1 4.613941013652e-1 7.891628939318e-1 4.711864129807e-1 4.964726312370e-1 1.799010983760e-1 4.713974737033e-1 4.816773574163e-2 3.197553737993e-2 5.335749943842e-3 3.041307385188e-2 4.760802570994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945467081803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825466927823e-1 6.004939875185e-1 3.922426431175e-1 5.460030316852e-1 3.778448621280e-1 5.471366691494e-1 2.786935387984e-1 5.555542796567e-1 4.854139417494e-2 5.216783418886e-2 5.921381724551e-2 5.310779780066e-2 5.192053355686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979377174875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871824947719e-1 5.179566064752e-1 4.510808807970e-1 7.132255284135e-1 4.459267578887e-1 5.135001448379e-1 1.819933999459e-1 4.982619270855e-1 4.927321424416e-2 3.837573755069e-2 3.611931228504e-3 3.400697457888e-2 4.498157705767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003033157641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994167603239e-1 5.073237502150e-1 4.481266932753e-1 7.732808657702e-1 4.601740158180e-1 4.932651429695e-1 1.685504035176e-1 4.918119638922e-1 4.628162235894e-2 3.346153215578e-2 2.836584638825e-3 3.152768197787e-2 4.697614072755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990678039309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882693488247e-1 5.137578170378e-1 4.417971807470e-1 7.618587503030e-1 4.494647662479e-1 4.997609747765e-1 1.682831116715e-1 5.031638794423e-1 4.562668114844e-2 3.433750338534e-2 1.762432839346e-3 3.418589381085e-2 4.840969907450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998276580509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815762190439e-1 5.161981994426e-1 4.499762863655e-1 7.543677823902e-1 4.339592800391e-1 5.082455264095e-1 1.799255424473e-1 5.084040178516e-1 4.904380319962e-2 3.508763280685e-2 2.114869777751e-3 3.291771390747e-2 4.645970682793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987055541294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845311520950e-1 5.181006671382e-1 4.554797598898e-1 7.386866920789e-1 4.490568622216e-1 4.995136061933e-1 1.740451110108e-1 5.032753207053e-1 4.620778288310e-2 3.371965827983e-2 3.680286962016e-3 3.374358698086e-2 4.701505485536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995423893743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904939387318e-1 5.105649657500e-1 4.527284794074e-1 7.892185398984e-1 4.560918306652e-1 4.856372875630e-1 1.642087245000e-1 4.902601854714e-1 4.605672108543e-2 3.071006177303e-2 2.451898204322e-3 3.037418206759e-2 4.662707862520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990093826258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924012053210e-1 5.148374291340e-1 4.561899815165e-1 7.481858003705e-1 4.584974201918e-1 4.951569027839e-1 1.644145761765e-1 4.946799336955e-1 4.613673096843e-2 3.536205259088e-2 2.842239701643e-3 3.537580026408e-2 4.601375354291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032638132178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878210411671e-1 5.099298693501e-1 4.559038123961e-1 7.895006748850e-1 4.441570908208e-1 4.764853218863e-1 1.870462783606e-1 5.163954172094e-1 4.593313525969e-2 2.772958677312e-2 6.174619203906e-3 3.603985490825e-2 4.952142995719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002798110846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138171203491e-1 5.054705461750e-1 4.678011343566e-1 7.472960788539e-1 4.462406571324e-1 4.751477223646e-1 1.688670159388e-1 5.162306966179e-1 4.621806603766e-2 2.777789192367e-2 4.954446909418e-3 3.450846090461e-2 4.846827328259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993353522950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855818282429e-1 5.149714682440e-1 4.394789832327e-1 7.636145167554e-1 4.526657135928e-1 5.046575540213e-1 1.733236970645e-1 4.990093332844e-1 4.664686660171e-2 3.164312209418e-2 2.252184921465e-3 3.219185825897e-2 4.731639663560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984865094138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871008456338e-1 5.161435870807e-1 4.464304243525e-1 7.299628605536e-1 4.462912367053e-1 5.009332807556e-1 1.809531928385e-1 5.066505966856e-1 4.686667211436e-2 3.439929616111e-2 3.801062744214e-3 3.762072534507e-2 4.771131316794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038391885151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998981761463e-1 5.027936265528e-1 4.682581187888e-1 8.022258657753e-1 4.550915336188e-1 4.613709274484e-1 1.818087553438e-1 5.065885634249e-1 4.566889117910e-2 2.515524078562e-2 6.835200409136e-3 3.458445661213e-2 4.811252906550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982171889004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678442551943e-1 5.260329514336e-1 4.415625460913e-1 7.083123747655e-1 4.318429956436e-1 5.160595839442e-1 1.970536443873e-1 5.224444419038e-1 4.835409894733e-2 3.658452923144e-2 4.178367928720e-3 3.434298363270e-2 4.755911590035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992318421458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818604328843e-1 5.174101002533e-1 4.409828406719e-1 7.519932337378e-1 4.455139133494e-1 5.041043176897e-1 1.777546832656e-1 5.102249301842e-1 4.711527266876e-2 3.201396420634e-2 2.338705858337e-3 3.302064101744e-2 4.798538567055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984358308583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844961080342e-1 5.175448953672e-1 4.526278636838e-1 7.514528949737e-1 4.478012833515e-1 4.939051114021e-1 1.679262627223e-1 5.040661304968e-1 4.572914284338e-2 3.207239817249e-2 1.970504450413e-3 3.810985501088e-2 4.665585807473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024533386719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081998817362e-1 4.958272287017e-1 4.604802023958e-1 8.037714372547e-1 4.536033753824e-1 4.723031501606e-1 1.720218600697e-1 4.980708890232e-1 4.543138809985e-2 2.945895277180e-2 3.186493858706e-3 3.402843694016e-2 4.815009032429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991851778943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830945810276e-1 5.148478457341e-1 4.435419295008e-1 7.694040150430e-1 4.601245221075e-1 5.062678722491e-1 1.729089674953e-1 4.846238401577e-1 4.772269621456e-2 3.097075263298e-2 3.152679704535e-3 3.000134612723e-2 4.519073094858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988606179032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726710390097e-1 5.209936497607e-1 4.426145191609e-1 7.553501872340e-1 4.463449454484e-1 5.030824522411e-1 1.771721976820e-1 5.086789554351e-1 4.703144477982e-2 3.125261712975e-2 2.731758341972e-3 3.298267264151e-2 4.769974016744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990922166186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824839094115e-1 5.189193436089e-1 4.459633671664e-1 7.361760482049e-1 4.473421887579e-1 5.088867208355e-1 1.748641984074e-1 5.075966718435e-1 4.782657279097e-2 3.450618064845e-2 2.675609888566e-3 3.650509755285e-2 4.717625706888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014661728220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786426019972e-1 5.254898269923e-1 4.977757615615e-1 7.386798527547e-1 4.467527612932e-1 4.651940250528e-1 1.810677833678e-1 5.219971225549e-1 4.624045861692e-2 2.185748701269e-2 6.352748761478e-3 3.578649346983e-2 4.882480478488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991434443596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949104839428e-1 5.123684442014e-1 4.440106047170e-1 7.402611111750e-1 4.427633453933e-1 5.079044701246e-1 1.785827577954e-1 5.028689481976e-1 4.986956706816e-2 3.449099700040e-2 4.615566317748e-3 3.283984021336e-2 4.594830744934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984715682682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851377902123e-1 5.160069671403e-1 4.358661546767e-1 7.487029410427e-1 4.471912702362e-1 5.075178358029e-1 1.708397147398e-1 5.099527181638e-1 4.653538687507e-2 3.289359152254e-2 2.393985301539e-3 3.355795938054e-2 4.811936758792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992861485775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761297535079e-1 5.197585037120e-1 4.424323519957e-1 7.377254706908e-1 4.413662103950e-1 5.078503405958e-1 1.862493333065e-1 5.141868408062e-1 4.827736529472e-2 3.398417871505e-2 3.068202066414e-3 3.359067862732e-2 4.824225606198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983783066106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848915126252e-1 5.184286138234e-1 4.461946103569e-1 7.214529238842e-1 4.397048295076e-1 5.127793329951e-1 1.877357445308e-1 5.042668617140e-1 4.955026840455e-2 3.753472980327e-2 3.254257063497e-3 3.266322126763e-2 4.532616013001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982217019052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675536755856e-1 5.296183578296e-1 4.144743378524e-1 7.046643320314e-1 4.286926707101e-1 5.293785233355e-1 2.009371776175e-1 5.302991037668e-1 4.946757040795e-2 3.754046939193e-2 7.051058311788e-3 3.460848400466e-2 4.793125820686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999572685592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936633800296e-1 5.125338080572e-1 4.435339347473e-1 7.562241077141e-1 4.548089993493e-1 5.079781214099e-1 1.708942675276e-1 4.942351446687e-1 4.804044908759e-2 3.576754905769e-2 2.886936913619e-3 3.301237587293e-2 4.599361115614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990878980696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782029527700e-1 5.181286052630e-1 4.348076317840e-1 7.633337959679e-1 4.403082260948e-1 5.151317550642e-1 1.723772587682e-1 5.048207858604e-1 4.840668244106e-2 3.503663424176e-2 2.026033196945e-3 3.193653217764e-2 4.636208706589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005859130727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671400436730e-1 5.230148267570e-1 4.254346677978e-1 7.441010203290e-1 4.411341945158e-1 5.271454514949e-1 1.922013151722e-1 5.135649149046e-1 4.956769897354e-2 3.804870270288e-2 2.093154337645e-3 3.464041186105e-2 4.777272820721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990602536391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845775237550e-1 5.175417914857e-1 4.656809983747e-1 7.527519471195e-1 4.438153994834e-1 4.829123246443e-1 1.750912395205e-1 5.040578781541e-1 4.552767286514e-2 3.050183576648e-2 3.881147270707e-3 3.667202703773e-2 4.759075091358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998079420582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735529091811e-1 5.189567913840e-1 4.497416072459e-1 7.664762733209e-1 4.484826827361e-1 4.990198824847e-1 1.790530842339e-1 4.991841152682e-1 4.706656670706e-2 3.346250843988e-2 2.973469815758e-3 3.314029998628e-2 4.696922977823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003003567973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857506273321e-1 5.140073167772e-1 4.191680412115e-1 7.522643207109e-1 4.657562138369e-1 5.255888455730e-1 1.869317417859e-1 4.902214761574e-1 4.757180558518e-2 3.552829774557e-2 3.989104747290e-3 2.789802056375e-2 4.832775594597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001583943117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.227770139557e-1 5.664127339191e-1 4.102140829436e-1 6.079765474566e-1 3.913484098138e-1 5.331478979497e-1 2.932587642652e-1 4.916315287241e-1 5.332863277344e-2 5.778952746058e-2 6.378440481678e-2 5.741771512121e-2 5.249668391744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006658603810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027055538135e-1 5.118695633241e-1 4.589316949800e-1 7.480402748717e-1 4.472872994316e-1 4.887306027909e-1 1.733744433511e-1 5.089693515084e-1 4.801867557200e-2 2.865110285429e-2 5.081578295985e-3 3.699167939249e-2 4.800678362437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024264453418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.074273812129e-1 5.049760163366e-1 5.049429228546e-1 7.902774706445e-1 4.500382883339e-1 4.350589202369e-1 1.619651709013e-1 5.081484130720e-1 4.437575600993e-2 2.586058960535e-2 4.695541342533e-3 3.698918577465e-2 4.950879709265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004612194141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282185060769e-1 5.620387530833e-1 4.092566264189e-1 6.102765020803e-1 4.165592820222e-1 5.236223535795e-1 2.952928180645e-1 4.748711559072e-1 5.147177245903e-2 6.488918520252e-2 5.842467545027e-2 5.278941144952e-2 5.690115234659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021273922222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010277650043e-1 5.071316241601e-1 4.415307835006e-1 7.618169809826e-1 4.978330002057e-1 5.079523879290e-1 1.818970781289e-1 4.639609151892e-1 4.755745827890e-2 3.301893413545e-2 5.973033712591e-3 2.596815665340e-2 4.560580434113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026985599333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919414866147e-1 5.104111303071e-1 4.734549864856e-1 7.662020925110e-1 4.763656558200e-1 4.968655695793e-1 1.851727815938e-1 4.655760047727e-1 4.838615824909e-2 3.376260674623e-2 6.700889326561e-3 2.725247974003e-2 4.489375758706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995371105340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779995824655e-1 5.187798710330e-1 4.393373728275e-1 7.534927418897e-1 4.575874862934e-1 5.089549037144e-1 1.799991642440e-1 4.943325352636e-1 4.682876662278e-2 3.467986593379e-2 2.743984693841e-3 3.314999462644e-2 4.748483573207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989875672180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712744808212e-1 5.222118654128e-1 4.361520615484e-1 7.326675483651e-1 4.386440561544e-1 5.128359800019e-1 1.926353452893e-1 5.163031453792e-1 4.636061252056e-2 3.408128034158e-2 4.200913440941e-3 3.360511484483e-2 4.890326805954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012291301058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793684995316e-1 5.220078990856e-1 4.652105602925e-1 7.529470957858e-1 4.607015687205e-1 5.065676417184e-1 1.740763756639e-1 4.854229552736e-1 4.921344250305e-2 3.577898545782e-2 5.001960930039e-3 2.940196430337e-2 4.659235179203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.888297182036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.140169507634e-1 5.964921283957e-1 4.250067976862e-1 5.541677715562e-1 3.882492486402e-1 5.523082449739e-1 2.185171018189e-1 5.223314715375e-1 5.350999688229e-2 4.049978788986e-2 2.797871471079e-2 4.536140609597e-2 4.985756108526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004454342608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.101261578178e-1 5.757460726712e-1 3.948364876157e-1 5.972825555020e-1 4.051555111771e-1 5.023641583655e-1 2.985945150688e-1 5.342599610637e-1 5.796433134384e-2 5.606576491483e-2 6.084399046674e-2 6.063657042705e-2 5.057826617414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967546959943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.120622383946e-1 5.781091398535e-1 3.991430652758e-1 5.759164410150e-1 4.116924144885e-1 5.025423621985e-1 2.776987313441e-1 5.428287431947e-1 5.285247200052e-2 4.889050864364e-2 5.876279640112e-2 5.924712682724e-2 4.780092030547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007795480330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826315885792e-1 5.136299890219e-1 4.590015948072e-1 7.660316500018e-1 4.422336279833e-1 5.066601041891e-1 1.780162798765e-1 4.927417891677e-1 4.955215429690e-2 3.676777569576e-2 4.272123933134e-3 3.107777114075e-2 4.517903163689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.879521151391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.213176329568e-1 5.946453125918e-1 4.375585568042e-1 5.324176749403e-1 3.984367964346e-1 5.283039957586e-1 2.265110271329e-1 5.207410581316e-1 5.048527368748e-2 3.982886117905e-2 3.191955705956e-2 4.704754863090e-2 5.030785608267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969562177472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913046022805e-1 6.227960432595e-1 4.082063242794e-1 5.933398860461e-1 4.927048202909e-1 5.703332562055e-1 1.871713860354e-1 4.808651329403e-1 5.117492279351e-2 5.911180733439e-2 3.158967568406e-2 3.103165971019e-2 4.993266061260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022350195783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781179013935e-1 5.079518248279e-1 4.406764987120e-1 7.787598206575e-1 4.332415272221e-1 4.943215783057e-1 2.042676702837e-1 5.194098263588e-1 4.512863469707e-2 2.924697353766e-2 3.607698364288e-3 3.738079763003e-2 5.023944379273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982968145507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666387225165e-1 5.271020895274e-1 4.364155115888e-1 7.211153429607e-1 4.346922070063e-1 5.191095863412e-1 1.852632928211e-1 5.208862244857e-1 4.834638058608e-2 3.443814497773e-2 2.311929700158e-3 3.884257737073e-2 4.780613562440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936529983908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632505053976e-1 5.711382558340e-1 4.395365372370e-1 6.167009284621e-1 4.804590378174e-1 5.113717050931e-1 1.857698026784e-1 4.676932285489e-1 4.558163041286e-2 4.420490823983e-2 3.128146676619e-2 3.083295900627e-2 4.870901841425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040751998984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907397348632e-1 5.855467385231e-1 3.887373914590e-1 5.950061791161e-1 3.963891582747e-1 5.355299989890e-1 3.265120168773e-1 4.834659065487e-1 5.918363343422e-2 7.864225105707e-2 7.950379314045e-2 6.792440204592e-2 5.357079465583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022503718067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841285944001e-1 5.191912909026e-1 4.994648198120e-1 7.607397467762e-1 4.403639425831e-1 4.594698470300e-1 1.824701995618e-1 5.202545840578e-1 4.503539976221e-2 2.168220667665e-2 6.678290365337e-3 3.490807699852e-2 4.811671914066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988787079263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857218815204e-1 5.173289127835e-1 4.558197437899e-1 7.340023263614e-1 4.394001153555e-1 5.006826625059e-1 1.799499605027e-1 5.082973368260e-1 4.810486856604e-2 3.425808484175e-2 3.156150715431e-3 3.498685037269e-2 4.707818512207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030062738712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.648663314200e-1 6.000316039094e-1 3.646669190672e-1 5.654081147416e-1 3.877036317224e-1 5.576166209058e-1 3.321657911542e-1 5.189037530154e-1 5.606165685725e-2 7.953278162539e-2 7.928242463181e-2 7.236917523127e-2 5.145393443022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016910627820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.205783462705e-1 5.055152717644e-1 4.560429050394e-1 7.515750624207e-1 4.930159393108e-1 5.042287390771e-1 1.664120977895e-1 4.581235852361e-1 4.854713137154e-2 3.002868076574e-2 8.083416698973e-3 2.761689303232e-2 4.714255904331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987618841487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941637491986e-1 5.120813971302e-1 4.517264751690e-1 7.435185134400e-1 4.427920641962e-1 5.026394989806e-1 1.814362717926e-1 4.949630258079e-1 4.896986063264e-2 3.465310798443e-2 3.337697392415e-3 3.218282758105e-2 4.515435218168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985089438318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715801508507e-1 5.212164115047e-1 4.325372342922e-1 7.545233547662e-1 4.388152312251e-1 5.173384016803e-1 1.780088229723e-1 5.067234193116e-1 4.809007023470e-2 3.456867610182e-2 1.857177718587e-3 3.353444252318e-2 4.629604513696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052182716111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892717455871e-1 5.127635383415e-1 4.804197164645e-1 7.935856885222e-1 4.886087408082e-1 4.913824624772e-1 1.693480257276e-1 4.605658021089e-1 5.059176974928e-2 3.049857541600e-2 8.897503718661e-3 2.970223120562e-2 4.654691598414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.910944725150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.253067260322e-1 5.824711485113e-1 3.907527768997e-1 5.667806910073e-1 4.390883517881e-1 5.464725996979e-1 2.291139926941e-1 5.125705411960e-1 4.625323390228e-2 4.792930247562e-2 3.787062456100e-2 3.546718572848e-2 5.086755065601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020197267239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901318728851e-1 5.077112605863e-1 4.487421880088e-1 7.788200432687e-1 4.567572782400e-1 4.862122099638e-1 1.809672511125e-1 5.056780888065e-1 4.573027268010e-2 3.068799298581e-2 3.559946470715e-3 3.526290285823e-2 4.993595937254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005295428980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902008962832e-1 5.127799747634e-1 4.574772671879e-1 7.458703451607e-1 4.370071639593e-1 5.115138754573e-1 1.804570709442e-1 5.046295976309e-1 4.836620371333e-2 3.591903427130e-2 4.004641602825e-3 3.009201833915e-2 4.697733966583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014185735856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845239713652e-1 5.161331521589e-1 4.593480999263e-1 7.450674883725e-1 4.446139324559e-1 5.072884367756e-1 1.880220591593e-1 5.038009371128e-1 4.774566201496e-2 3.394009962411e-2 6.559344949393e-3 2.899362278211e-2 4.814892915906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980866888471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872301815382e-1 5.889980181674e-1 3.858992382570e-1 5.663251073846e-1 3.814535660243e-1 5.156748190438e-1 2.984013353242e-1 5.708375041342e-1 5.299703738215e-2 5.048822839308e-2 6.730311675714e-2 6.568324244132e-2 4.957549362333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989424376357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886340249460e-1 5.856324712146e-1 3.729546494023e-1 5.936573810038e-1 3.968683041819e-1 5.163821076713e-1 2.952270053679e-1 5.538329525807e-1 5.711609221290e-2 5.839564062900e-2 5.915606039356e-2 6.173572243508e-2 4.983196431779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019476680158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779584173392e-1 5.175720508353e-1 4.557499498291e-1 7.556119907695e-1 4.560100212882e-1 5.138466941386e-1 1.856512706591e-1 4.924354055066e-1 4.905169907271e-2 3.471182165493e-2 5.039323904673e-3 2.905897264208e-2 4.677906251847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017075546136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944078554225e-1 5.142463795475e-1 4.978983767581e-1 7.590467451851e-1 4.613495413925e-1 4.548493088429e-1 1.746882480940e-1 5.013149030770e-1 4.505195086490e-2 2.455476925924e-2 6.633088365993e-3 3.494976137361e-2 4.808461795309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996795859520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689522071507e-1 5.240735454885e-1 4.407229645815e-1 7.565590081730e-1 4.632501606798e-1 5.066164762592e-1 1.775766315756e-1 4.909988051513e-1 4.742123749954e-2 3.485458518816e-2 2.823912858780e-3 3.500858750171e-2 4.793773741244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987230709738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676519833451e-1 5.241901113037e-1 4.367790243147e-1 7.310946179108e-1 4.350160421737e-1 5.086547383278e-1 1.935670498576e-1 5.224353462394e-1 4.573659711691e-2 3.295577520031e-2 3.542852108106e-3 3.606884374732e-2 4.953772809263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995736396135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704630230637e-1 5.202064666016e-1 4.429590214300e-1 7.557256879261e-1 4.338680603289e-1 5.119091777695e-1 1.856843663640e-1 5.132774365239e-1 4.779140985809e-2 3.086688737571e-2 2.735971180581e-3 3.308458951305e-2 4.716429819990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990950203791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953347900479e-1 5.114337708824e-1 4.539660736529e-1 7.630499550595e-1 4.513490287697e-1 4.948037297943e-1 1.671842343766e-1 4.927248204019e-1 4.686279371829e-2 3.284814124850e-2 2.578613834225e-3 3.221750872414e-2 4.659674328019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987151570701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882841398596e-1 5.152992441584e-1 4.403474926660e-1 7.460092405897e-1 4.538692864352e-1 5.056260191758e-1 1.788195502215e-1 4.953250473460e-1 4.761410118351e-2 3.335346992462e-2 4.094800849066e-3 3.227245354630e-2 4.623672474498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989522104371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698324571285e-1 5.235872365507e-1 4.425785096709e-1 7.446930163042e-1 4.357526742199e-1 5.085214380575e-1 1.793509573464e-1 5.198880766954e-1 4.691412431892e-2 3.278231760021e-2 2.480604356604e-3 3.463848985675e-2 4.850220226513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989319337015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648104628135e-1 5.268379794040e-1 4.433998571287e-1 7.373461821367e-1 4.372573561761e-1 5.163429803693e-1 1.827694215241e-1 5.140205223310e-1 4.818140873793e-2 3.510835689093e-2 2.489645172605e-3 3.359497181368e-2 4.716019251603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005178502285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685684015502e-1 5.193397730537e-1 4.489847594982e-1 7.581516166243e-1 4.269032714528e-1 5.105937742982e-1 1.907988702669e-1 5.155738217028e-1 4.917850125021e-2 3.434690295803e-2 2.991457465890e-3 3.273515843680e-2 4.701219372703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994756937371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631274692363e-1 5.252090782997e-1 4.355258768933e-1 7.458184290302e-1 4.313280009142e-1 5.229990555227e-1 1.878539766807e-1 5.148367223666e-1 4.911814131278e-2 3.639704096347e-2 2.287447550909e-3 3.387887154157e-2 4.637682705831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001564925997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996685437231e-1 5.123432049028e-1 4.478785189217e-1 7.284336347447e-1 4.584228779240e-1 5.184609089104e-1 1.917650009291e-1 4.851863496621e-1 4.711475140963e-2 3.382699313053e-2 7.530486336852e-3 2.526731973686e-2 4.566633566567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027713466786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.700979292449e-1 5.993040175499e-1 3.653653590756e-1 5.914242634514e-1 3.745617571560e-1 5.375766251130e-1 3.130502461829e-1 5.529061535691e-1 6.097567571794e-2 6.820741233598e-2 7.159719590323e-2 7.287322891869e-2 4.977360256788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004616094940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691604250178e-1 5.266820024406e-1 4.171133690421e-1 7.203097261297e-1 4.208112108657e-1 5.415715204839e-1 2.044201495841e-1 5.244409304483e-1 4.911958298962e-2 4.204737711754e-2 7.220484299168e-3 3.351388131309e-2 4.820543520843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953465277717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.527567409161e-1 5.600649869578e-1 4.236458390158e-1 6.424460238627e-1 4.084377871212e-1 5.226788076419e-1 1.928438563139e-1 5.552338536513e-1 4.866865933737e-2 3.781487565615e-2 1.737928604147e-2 4.227082906331e-2 4.922373213842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.902933399556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958984194774e-1 6.087795575142e-1 4.192551629737e-1 5.859124834343e-1 3.994805171928e-1 5.349992764802e-1 2.128990893214e-1 5.312990805239e-1 5.031119202452e-2 4.264624708896e-2 3.167397382164e-2 4.125117118225e-2 4.852722852126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974835257241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.621529488293e-1 5.492621362772e-1 4.249587324524e-1 6.792672226446e-1 4.478966459930e-1 5.328271051831e-1 1.938420549417e-1 5.003753112166e-1 4.759482418471e-2 4.172952382069e-2 1.539551806772e-2 3.117381521401e-2 4.835941841591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983400274601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661298746404e-1 5.247371105973e-1 4.354361330345e-1 7.465261778002e-1 4.285329992518e-1 5.151766484730e-1 1.839035726541e-1 5.208962974808e-1 4.744598298780e-2 3.039589413134e-2 2.382657476194e-3 3.368560237162e-2 4.815132370150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970296956903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626752510568e-1 5.330688441227e-1 4.286366493103e-1 6.826989291525e-1 4.093196458497e-1 5.282589610163e-1 2.059426356155e-1 5.419516317879e-1 4.803891463272e-2 3.613838513495e-2 7.230654873237e-3 3.768636310035e-2 4.865009125030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002187238965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778601715280e-1 5.202576093804e-1 4.397256903257e-1 7.470410865359e-1 4.387973313461e-1 5.126092101150e-1 1.899938792186e-1 5.070723474463e-1 4.790655981706e-2 3.112863241386e-2 6.873504252533e-3 3.589945855092e-2 4.702175803458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993761626195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823282020533e-1 5.187950009798e-1 4.522050345271e-1 7.500763907315e-1 4.505617012699e-1 4.970038107485e-1 1.766808737653e-1 5.025327035340e-1 4.627212732209e-2 3.282323991829e-2 3.518138752176e-3 3.373996841474e-2 4.722443417826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986534651927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814137832421e-1 5.168165400382e-1 4.418769552023e-1 7.545647743248e-1 4.373299452452e-1 5.079216514475e-1 1.767018004030e-1 5.088664790198e-1 4.745503595346e-2 3.237897116539e-2 2.504508013586e-3 3.181977205224e-2 4.688443581921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991301991661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826245591124e-1 5.175614514621e-1 4.541560493461e-1 7.637083478360e-1 4.513084924343e-1 4.986308421933e-1 1.709466029141e-1 4.936027123672e-1 4.718041785774e-2 3.106499982333e-2 3.116880563190e-3 3.162637591227e-2 4.577425983867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979459833961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869802503715e-1 5.180001737965e-1 4.423235212807e-1 7.194136962193e-1 4.356604318413e-1 5.095797276211e-1 1.892329496539e-1 5.119450491150e-1 4.714762509015e-2 3.349589009946e-2 5.417602343210e-3 3.354242920974e-2 4.672048731921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997005118692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925019407470e-1 5.138831043924e-1 4.420584937490e-1 7.503068594005e-1 4.395417319418e-1 4.990783337846e-1 1.818874151548e-1 5.112181419154e-1 4.672668053489e-2 3.142902431332e-2 7.108062571587e-3 3.428699414635e-2 4.697833604023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991161050227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796602410288e-1 5.240984048801e-1 4.185002819246e-1 7.242755472936e-1 4.304894943786e-1 5.349133967699e-1 1.911664544264e-1 5.144040430851e-1 4.806473422095e-2 3.857349805759e-2 8.029941716696e-3 3.135626128126e-2 4.762875116390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979993650812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881362643530e-1 5.208296140467e-1 4.395160279939e-1 7.140815646145e-1 4.316987191691e-1 5.146043983751e-1 1.802249953850e-1 5.196976518972e-1 4.747274199645e-2 3.358110190280e-2 6.048606960080e-3 3.635416046477e-2 4.774780365326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991612368900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880738483452e-1 5.179776417737e-1 4.428890207753e-1 7.369393749629e-1 4.288828560990e-1 5.099279724867e-1 1.839932704668e-1 5.148963204270e-1 4.774213168571e-2 3.057386231897e-2 6.111429136848e-3 3.606726597293e-2 4.753737444888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946157453992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593164293941e-1 5.496846549571e-1 4.215942736264e-1 6.642556530929e-1 4.250618922304e-1 5.289013868465e-1 1.856307679848e-1 5.295833129703e-1 4.692892467623e-2 3.797142335269e-2 1.330206500461e-2 3.472364392354e-2 4.920302593261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001622732738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634579197021e-1 5.228821392260e-1 4.348345377062e-1 7.543019038128e-1 4.300481575425e-1 5.201060872837e-1 1.926996913567e-1 5.183379178163e-1 4.892140234773e-2 3.462458915429e-2 2.383775287146e-3 3.165011338224e-2 4.737449812036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944958189580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.385979772830e-1 5.582956256766e-1 4.091544612140e-1 6.572558877458e-1 4.017783153706e-1 5.370215039880e-1 2.072931206912e-1 5.500413393894e-1 4.793811842000e-2 3.696245701588e-2 1.408432177032e-2 3.784864975247e-2 4.868641126260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981494851115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.517887580178e-1 5.506252074939e-1 4.390239458855e-1 6.994068808219e-1 4.205625630311e-1 5.166897584461e-1 1.942681733854e-1 5.274790853552e-1 4.847172899328e-2 3.391892496344e-2 1.355565868458e-2 3.824318983031e-2 4.746097620634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010026202186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827622405401e-1 5.183175845867e-1 4.364864325748e-1 7.468364052195e-1 4.418748837016e-1 5.024387955389e-1 1.961656977340e-1 5.154754823658e-1 4.675428247185e-2 3.243673150822e-2 9.523040942154e-3 3.330179877792e-2 4.765282622432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999332480367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692772417546e-1 5.210383306423e-1 4.371450561195e-1 7.563904190913e-1 4.308138106003e-1 5.184420229091e-1 1.858258220152e-1 5.145928729355e-1 4.873697307595e-2 3.608766292447e-2 2.485963795556e-3 3.125329763337e-2 4.724300687007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989857860597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749220691332e-1 5.225159861966e-1 4.413370436269e-1 7.526390727626e-1 4.518221775146e-1 5.106422631970e-1 1.745776918260e-1 4.973931195003e-1 4.772347418393e-2 3.305223837938e-2 3.159696806470e-3 3.465618192100e-2 4.541684554858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971337251583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798357469359e-1 5.240324704895e-1 4.310001089524e-1 7.041919093509e-1 4.374403690960e-1 5.216633711199e-1 1.889119358985e-1 5.137212461569e-1 4.759751471003e-2 3.520766480353e-2 5.665964021853e-3 3.559468910973e-2 4.647426093760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001026470652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731798017901e-1 5.203583225583e-1 4.480852656719e-1 7.572541035777e-1 4.458588943629e-1 5.014218620635e-1 1.873068454184e-1 5.047918179558e-1 4.699177944717e-2 3.341737755772e-2 3.607645370764e-3 3.173950847961e-2 4.701324639859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965967679801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.512507175994e-1 5.508930875476e-1 4.046070380754e-1 6.790617548069e-1 4.199082156299e-1 5.485369913856e-1 1.965751456479e-1 5.314750836939e-1 4.838765953230e-2 4.017101219295e-2 1.239588929802e-2 3.390222585438e-2 4.880285853699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952797613781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.454984016649e-1 5.568676034608e-1 4.182434166158e-1 6.639254983915e-1 4.016183241157e-1 5.324515690389e-1 1.996558537224e-1 5.488300229814e-1 4.802469699498e-2 3.489992348575e-2 1.491568193977e-2 3.872434606084e-2 4.914227530853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982826282331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785803224078e-1 5.322308031364e-1 4.336991284973e-1 7.041528050503e-1 4.172179258432e-1 5.177591034990e-1 1.871951353288e-1 5.342322194901e-1 4.774536204398e-2 3.330287735656e-2 1.118460189551e-2 3.730788658563e-2 4.821811119608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971500184885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880819963785e-1 5.265884632468e-1 4.332663609415e-1 7.074925023898e-1 4.463117706965e-1 5.145844339715e-1 1.766371802133e-1 5.060512975268e-1 4.734278029271e-2 3.689516962837e-2 9.414338891749e-3 3.114995349240e-2 4.768393721509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990542688217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.570086271597e-1 5.274540060720e-1 4.256603517321e-1 7.407766102598e-1 4.269345119449e-1 5.228685169075e-1 1.959212178883e-1 5.291997928884e-1 4.732012170799e-2 3.200139634009e-2 2.415466855358e-3 3.435641340507e-2 4.862565505605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982587976578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.612721052918e-1 5.337039893909e-1 4.252326852600e-1 6.954727151741e-1 4.020788440435e-1 5.311077217418e-1 2.102605305577e-1 5.456758408775e-1 4.834988310133e-2 3.275841568184e-2 9.772627252188e-3 3.840940761823e-2 4.849321058721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988354331625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857695667305e-1 5.214310817845e-1 4.400108450491e-1 7.214967925850e-1 4.301918690810e-1 5.178421010891e-1 1.862521790372e-1 5.142008008072e-1 4.923294995373e-2 3.270368793593e-2 6.861313704948e-3 3.542299156357e-2 4.693815230312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002481040605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827652303218e-1 5.155467949587e-1 4.482935641737e-1 7.732006802636e-1 4.713241182230e-1 4.893650860009e-1 1.726405321233e-1 4.880725802331e-1 4.457923434532e-2 3.115734159392e-2 3.680451283239e-3 3.305571544094e-2 4.879971164302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922056329578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.120944614948e-1 5.906513728927e-1 4.303617290665e-1 5.761076215669e-1 3.922490168621e-1 5.024848419894e-1 2.308123882929e-1 5.615184895994e-1 4.983677101762e-2 3.924369064638e-2 4.094368912157e-2 4.795588655077e-2 4.779637047713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010179783852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832208670125e-1 5.160226656205e-1 4.527679157304e-1 7.498978218799e-1 4.512123289072e-1 5.106361866623e-1 1.855106107684e-1 4.938890355150e-1 4.865753652346e-2 3.497056939604e-2 5.562255379414e-3 3.056108730121e-2 4.727090315603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994470223024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786300259351e-1 5.172967784072e-1 4.393258599929e-1 7.588290759027e-1 4.468104723015e-1 5.105299992824e-1 1.779280075111e-1 5.032426552682e-1 4.724954554750e-2 3.384887983662e-2 2.394630965666e-3 3.143700125908e-2 4.694729081431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991312668006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820176774675e-1 5.180135213324e-1 4.538552124508e-1 7.498414088998e-1 4.410437672766e-1 5.053386306715e-1 1.715526515518e-1 5.041570346119e-1 4.921794767829e-2 3.482961048091e-2 2.012406132572e-3 3.337058343019e-2 4.606221602123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007170736836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800524235282e-1 5.141917416474e-1 4.414091004231e-1 7.694378769330e-1 4.525241832007e-1 5.053706769209e-1 1.853689561824e-1 4.977193005297e-1 4.712944359983e-2 3.150159087150e-2 3.141207731481e-3 3.286161338367e-2 4.646262188430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008931327841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912767356540e-1 5.100107179107e-1 4.531260265474e-1 7.580583426063e-1 4.467254415299e-1 5.107507786055e-1 1.790131101272e-1 4.926424277409e-1 4.960402923450e-2 3.683105284268e-2 3.986166831812e-3 3.143807706688e-2 4.546842114297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998808346829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785487649480e-1 5.176467086669e-1 4.474902643765e-1 7.624519097579e-1 4.415596445371e-1 5.076941616042e-1 1.747330958247e-1 5.042978246327e-1 4.850064908091e-2 3.518369402129e-2 2.021643163940e-3 3.278889251417e-2 4.589109370083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994702836216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695678515633e-1 5.237561250587e-1 4.449027274680e-1 7.322440712742e-1 4.394935846646e-1 5.163717638029e-1 1.900108407019e-1 5.121384398557e-1 4.889145604641e-2 3.379081632214e-2 3.813509254607e-3 3.272402627780e-2 4.699762392608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996460151199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824191550434e-1 5.200444951707e-1 4.392115123422e-1 7.320150809064e-1 4.337620804663e-1 5.084795692008e-1 1.945192919396e-1 5.147189889345e-1 4.695464472147e-2 3.145822035269e-2 9.333416029522e-3 3.609527125509e-2 4.744842483666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984252583700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785416160677e-1 5.189581704142e-1 4.404567609077e-1 7.388202467999e-1 4.372143867238e-1 5.069717660809e-1 1.831978883768e-1 5.166744369775e-1 4.628279530774e-2 3.092966989271e-2 3.095960841497e-3 3.549724746227e-2 4.761163784697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982160372708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765079759090e-1 5.232110634941e-1 4.415740936326e-1 7.391599462039e-1 4.481351636684e-1 5.067516335449e-1 1.756148064951e-1 5.078333566482e-1 4.702853288930e-2 3.286069317265e-2 2.694175859819e-3 3.293872198059e-2 4.785020920917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985954902550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660142587131e-1 5.246070608205e-1 4.349874606672e-1 7.436607562058e-1 4.305961595948e-1 5.177663023664e-1 1.866439522023e-1 5.187952156268e-1 4.806421907373e-2 3.280117263339e-2 2.135236717241e-3 3.268743211812e-2 4.719567581014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927830486373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.239295463620e-1 5.814074742210e-1 4.237668220637e-1 6.250946573215e-1 4.024783542651e-1 5.344638760981e-1 2.004761614564e-1 5.441319393738e-1 4.837175404748e-2 3.629113663819e-2 1.905859397603e-2 4.013887503142e-2 4.822129551790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919809078077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.087371202742e-1 5.915340653512e-1 3.980571212692e-1 6.238927184509e-1 4.191305009364e-1 5.486649634833e-1 2.046841976764e-1 5.288365855033e-1 4.799471150702e-2 4.105668897285e-2 2.170423598276e-2 3.774735507323e-2 4.776881359656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004636622507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796021666109e-1 5.169226968247e-1 4.408775698610e-1 7.514960371440e-1 4.395336273386e-1 5.043651560079e-1 1.861144585796e-1 5.210530880549e-1 4.642329856147e-2 3.100149556744e-2 3.061335908371e-3 3.465989548008e-2 4.952579656828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985080866583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732886935975e-1 5.225937141574e-1 4.427481159806e-1 7.395190576461e-1 4.347371341568e-1 5.143575228760e-1 1.809016274520e-1 5.128622826585e-1 4.900649913274e-2 3.336192660040e-2 2.219824716141e-3 3.277891030874e-2 4.670555729997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990350744285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782479296104e-1 5.185541443926e-1 4.337759675562e-1 7.575669022694e-1 4.470354949617e-1 5.135106979088e-1 1.798670240996e-1 5.022644477863e-1 4.780040487834e-2 2.983675546429e-2 2.988043336756e-3 3.285148496064e-2 4.605144706011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000841973359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849028545525e-1 5.146970039809e-1 4.413182933827e-1 7.541976355639e-1 4.489120132315e-1 5.128315769749e-1 1.818522062051e-1 4.999832567740e-1 4.809429706932e-2 3.162360093553e-2 3.440685004843e-3 3.238714448574e-2 4.660140519785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981631303291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756829219976e-1 5.243958797381e-1 4.456934331529e-1 7.319339694615e-1 4.389360622430e-1 5.097585995766e-1 1.763228938828e-1 5.138268302877e-1 4.764687176489e-2 3.390905827316e-2 2.506991050097e-3 3.394545309164e-2 4.707233877131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995441871105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697232183338e-1 5.224911188823e-1 4.488408331765e-1 7.300675869394e-1 4.364493814010e-1 5.118310784355e-1 1.959028174001e-1 5.155118621867e-1 4.816513930531e-2 3.263197273168e-2 3.854319518867e-3 3.210597403886e-2 4.786656875458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.904556188489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976312960974e-1 5.994764617446e-1 4.084736701068e-1 5.950509789028e-1 3.969381220228e-1 5.450094294198e-1 2.157067348312e-1 5.448818195508e-1 4.856818309331e-2 3.875233245443e-2 2.505102528868e-2 4.120510954451e-2 4.781102543186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991947534582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875607108468e-1 5.162873624044e-1 4.394912719464e-1 7.375724162804e-1 4.375076785706e-1 5.160152022730e-1 1.788551923225e-1 5.116357672908e-1 4.823493102571e-2 3.378876269141e-2 4.230973731738e-3 3.352960002597e-2 4.723766517264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984583692289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708454789000e-1 5.242417209556e-1 4.368923352616e-1 7.368361924874e-1 4.404242337133e-1 5.141036614529e-1 1.830467811443e-1 5.138193023378e-1 4.757238834310e-2 3.194797706919e-2 2.658905332529e-3 3.451712847303e-2 4.767758681768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984963330438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708825103424e-1 5.235630862282e-1 4.442207355068e-1 7.383309523827e-1 4.362182058333e-1 5.105023273537e-1 1.846345457404e-1 5.134531315002e-1 4.788145339748e-2 3.339441704450e-2 2.448129792273e-3 3.256818771034e-2 4.686564760518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998573622322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847609320961e-1 5.167013225652e-1 4.430383580922e-1 7.356510291897e-1 4.342681799897e-1 5.094828409360e-1 1.923458778373e-1 5.123522190750e-1 4.737678135680e-2 3.354536276232e-2 7.129432638218e-3 3.480776952991e-2 4.711351625336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937534782125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.283653576722e-1 5.770756817880e-1 4.067956187886e-1 6.410352450812e-1 4.251287274439e-1 5.427891187052e-1 1.977063303702e-1 5.280045508336e-1 4.754417869963e-2 3.955649265626e-2 1.856915060956e-2 3.669969539470e-2 4.826463408237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002233324022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783181709740e-1 5.177019930047e-1 4.397503342769e-1 7.526247553402e-1 4.423024206197e-1 5.049893514183e-1 1.847250384308e-1 5.182341997189e-1 4.626193139802e-2 3.064783740467e-2 2.822813479182e-3 3.472265484283e-2 4.913182311415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989187773514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715646114527e-1 5.223801729441e-1 4.482475525697e-1 7.480059884460e-1 4.389840967310e-1 5.042184755760e-1 1.811009299371e-1 5.095269944793e-1 4.765934062011e-2 3.337832169530e-2 2.633454077328e-3 3.421344164838e-2 4.727439333742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994253347686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939125430038e-1 5.104596318650e-1 4.477815297615e-1 7.709864635491e-1 4.552830734562e-1 4.981767387271e-1 1.700346936875e-1 4.914240539274e-1 4.675000523945e-2 2.887895940725e-2 2.751488575456e-3 3.129691926098e-2 4.651724722509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986606210917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918304617114e-1 5.133224683850e-1 4.474273236556e-1 7.553014225978e-1 4.515878213297e-1 4.969702105171e-1 1.703590392834e-1 5.003382028742e-1 4.619812616238e-2 3.062002504366e-2 2.936265982696e-3 3.317025861987e-2 4.654458475372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994051741727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803764155188e-1 5.176008427887e-1 4.618650271616e-1 7.574491476778e-1 4.392718413484e-1 4.883813612162e-1 1.769505121212e-1 5.086456543891e-1 4.681144148573e-2 3.238535373758e-2 2.743110025620e-3 3.463799667594e-2 4.693303758032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014233731455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771060141115e-1 5.187226829049e-1 4.636885080195e-1 7.446980598191e-1 4.422200566267e-1 4.911891729379e-1 1.825622626559e-1 5.284163240083e-1 4.644740910371e-2 2.761401595650e-2 3.591517974353e-3 3.764169422276e-2 5.033601311414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990586198692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864949350693e-1 5.164371273503e-1 4.481104566124e-1 7.423238015006e-1 4.623031761870e-1 4.952360130256e-1 1.783519362271e-1 4.978737538789e-1 4.541862985902e-2 3.297947127007e-2 3.735362383529e-3 3.335404775858e-2 4.796748756963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985161089584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855605588346e-1 5.175638806642e-1 4.464104742562e-1 7.459565338780e-1 4.507772893353e-1 5.058064779774e-1 1.717192070085e-1 4.997972771111e-1 4.780479822056e-2 3.202723079804e-2 2.964389806296e-3 3.258304360473e-2 4.618992808932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997134811099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755964431474e-1 5.189192799197e-1 4.452343998688e-1 7.546973182929e-1 4.412346757443e-1 5.056391595561e-1 1.793052048592e-1 5.121156235194e-1 4.745463309917e-2 3.213534670676e-2 1.790241051383e-3 3.483336866634e-2 4.817911666738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992531947585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796903774792e-1 5.186632802410e-1 4.352772867714e-1 7.533664632410e-1 4.473990078529e-1 5.161545329770e-1 1.745609232580e-1 5.037571596150e-1 4.840349211843e-2 3.431065311498e-2 2.057303296922e-3 3.241640670039e-2 4.647506091915e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.025290587764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.309994716565e0 3.503502288844e-1 1.264830399422e0 1.123636623153e0 1.845005437973e0 8.442375258744e-2 6.853917977956e-2 -6.464700671221e-2 4.872436828654e-3 1.562712267321e-2 1.066773130519e-2 9.264660353301e-3 2.725304951207e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243854660370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.952296938857e0 -9.554462973320e-3 1.803574771022e0 1.136465971033e0 1.698314814596e0 -1.532461639128e-1 -5.940225257587e-2 -1.354763769251e-1 5.226786429152e-4 2.727232837759e-3 3.652374281772e-3 3.175242298743e-3 8.038931877331e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242134166074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.939916481666e0 -1.476061925904e-3 1.790505416146e0 1.128720465088e0 1.710118196629e0 -1.488740568920e-1 -5.573610782090e-2 -1.326644225757e-1 6.467730515658e-4 2.948811916598e-3 4.114880882367e-3 3.157758617918e-3 7.560312927581e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.247189095879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.818727581900e0 7.281717624056e-2 1.625990063667e0 1.264886772901e0 1.720912051689e0 -9.935201274289e-2 -6.503593756422e-2 -1.133070048063e-1 2.075678738610e-3 6.913541515255e-3 4.984502877908e-3 6.061172400520e-3 1.515509063050e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.220920563447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.980577360320e0 -2.390480453693e-2 1.563414505779e0 1.385336421192e0 1.646978552190e0 -1.219227664446e-1 -8.289467701128e-2 -1.337957988101e-1 5.336886958342e-4 2.722584564032e-3 1.101371898715e-3 2.256825270498e-3 5.173003390093e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.235925258931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.961998918250e0 -1.291213614272e-2 1.557417720226e0 1.435896455224e0 1.637470541904e0 -1.249219957625e-1 -9.463485955352e-2 -1.326740414480e-1 5.864147605924e-4 3.208801461733e-3 1.025130318777e-3 2.846706858664e-3 6.176028329153e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970592960511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213214745923e0 4.041393894072e-1 1.147056250422e0 1.129182435122e0 1.850056703488e0 1.510509565517e-1 8.023583934945e-2 -5.273345799867e-2 5.087547429667e-3 1.701608074841e-2 1.281289775922e-2 9.474445677698e-3 3.999126631824e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.051666012753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.311387702494e0 3.399539413368e-1 1.724078465787e0 1.159358517494e0 1.430758687086e0 -5.365647391508e-2 5.763816275824e-2 4.023184976968e-2 3.175921180409e-3 1.056324196503e-2 1.123280809488e-2 1.292477500750e-2 4.018413694769e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962643794652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183508107840e0 4.194674393048e-1 1.157466818042e0 1.120370107233e0 1.840045633343e0 1.603698426984e-1 8.488791086572e-2 -5.283296500294e-2 5.235175951277e-3 1.720396290612e-2 1.329774026296e-2 9.719706027354e-3 3.904315180775e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.145724252258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.634089541443e0 1.830838480872e-1 1.781001816875e0 1.272427310508e0 1.355523820071e0 -7.275917984908e-2 -4.335023833173e-2 5.236567852069e-4 3.391963740709e-3 7.555971390652e-3 6.933924086423e-3 1.405222435138e-2 3.249593100209e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.032191612112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.294594286617e0 3.530822683906e-1 1.696198949267e0 1.139403172846e0 1.439783573236e0 -4.152001076079e-2 6.696055723723e-2 4.159169965286e-2 3.036139945631e-3 1.117291327146e-2 1.068955972214e-2 1.345254761199e-2 3.745955074789e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.910617570856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.100528223431e0 4.620575442944e-1 1.594100352658e0 1.141081578157e0 1.256901674796e0 4.276833118399e-2 9.773299344630e-2 1.589535730531e-1 5.516930481766e-3 1.243138578935e-2 1.661319740672e-2 1.581084564815e-2 6.120940509953e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.062497994666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.362722703231e0 3.213871407381e-1 1.762402795213e0 1.088802806369e0 1.450250009362e0 -5.274271342087e-2 5.120372279495e-2 3.822309673795e-2 3.281144783325e-3 9.720208431798e-3 1.019821094285e-2 1.320491898051e-2 3.843950503635e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001448717257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.262009832332e0 3.774091231540e-1 1.734421536326e0 1.112187496266e0 1.342305766950e0 -2.643332576499e-2 7.253911795765e-2 8.165029221274e-2 3.749773484672e-3 1.050825503683e-2 1.191052375650e-2 1.493394475362e-2 4.256380792902e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.104383747549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.379656836004e0 3.020149088496e-1 1.655173791584e0 1.234073568228e0 1.551920592295e0 -3.898256907975e-2 3.073983424396e-2 -4.770790591520e-2 2.924492755240e-3 9.171855770332e-3 9.814433607598e-3 1.227195638047e-2 3.311952825752e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.122412797638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.423551384924e0 2.787325067567e-1 1.433968964121e0 1.183000568924e0 1.838271026521e0 8.202525394100e-4 2.344803371514e-2 -9.646574854053e-2 4.015022105858e-3 1.309547076961e-2 9.636922706090e-3 7.860303069122e-3 2.478090026732e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.184675149922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.555707516044e0 2.034338697608e-1 1.614599345730e0 1.291584593387e0 1.693055939070e0 -8.978871918780e-2 -1.254839381165e-2 -1.003312785493e-1 2.610299963342e-3 9.147116888116e-3 7.920970883398e-3 7.324923199134e-3 1.958966544588e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.909605189314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.102122275374e0 4.614690022401e-1 1.605250680189e0 1.136822540460e0 1.246357366092e0 4.019697771148e-2 1.022130861524e-1 1.582524200344e-1 5.587069692222e-3 1.236502153806e-2 1.656565772671e-2 1.612371152382e-2 6.279380579276e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.183194592923e-2" y3="-2.044641125610e-2" z3="8.008920278074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143124898166e0" y3="6.841743357779e-1" z3="1.087562254117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.175395373578e0" y3="2.129347765794e0" z3="-6.098231536759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.564180642544e-2" y3="2.876052137095e0" z3="2.344731519892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.591050947790e0" y3="-5.268887489339e-2" z3="2.374224436266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.382710667020e0" y3="7.385350299186e-1" z3="-1.630841470782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265548185763e0" y3="2.147508905280e0" z3="1.995906279442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491539478130e0" y3="2.840439296461e0" z3="2.671861685464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.976851985425e0" y3="-3.498497171025e-2" z3="5.641409329251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.744548296717e0" y3="6.680274036880e-1" z3="2.348936687476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690648674776e0" y3="2.082634168971e0" z3="3.355493688456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943598695234e0" y3="2.804243691121e0" z3="-2.348511429953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426410442946e0" y3="-2.649580123936e-2" z3="2.266021639664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213308486620e0" y3="6.562099898571e-1" z3="1.091648452116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.223437598791e0" y3="2.114600290468e0" z3="-1.172467945919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382616846648e0" y3="2.880338997658e0" z3="3.001975442179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881078439689e0" y3="-5.828798186845e-2" z3="2.154707415308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.709508378992e0" y3="7.630828961276e-1" z3="-2.085505527624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616692647505e0" y3="2.127020507260e0" z3="3.420784547977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816392142575e0" y3="2.810433632312e0" z3="2.267480347955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230515751930e1" y3="-3.148176116357e-2" z3="8.973855365890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107244974501e1" y3="6.582798225657e-1" z3="2.421221777853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104288650072e1" y3="2.092414395257e0" z3="3.855603728752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227893471017e1" y3="2.859165676677e0" z3="3.415988231155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470368052767e1" y3="-3.191449466600e-4" z3="7.366944870161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350716718262e1" y3="7.282779433959e-1" z3="1.034272444745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353442578583e1" y3="2.246908756878e0" z3="-1.995965798619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477036178611e1" y3="2.916286547036e0" z3="2.445421216547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725906506163e1" y3="-1.119798829085e-2" z3="-1.406578337436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594444470123e1" y3="7.684533045573e-1" z3="-1.370419929457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601768545281e1" y3="2.176673860256e0" z3="3.248820637153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719858438193e1" y3="2.878997404473e0" z3="2.689737264098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967799672264e1" y3="1.352784460221e-2" z3="7.984820422911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845469233397e1" y3="7.657918094569e-1" z3="1.678277136012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841732517323e1" y3="2.151575595930e0" z3="2.943704893286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966340319635e1" y3="2.835040835418e0" z3="1.730538227817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.178857318180e-2" y3="4.249641056361e0" z3="1.127600990353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193819618011e0" y3="4.975508036900e0" z3="1.173237425512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227345629283e0" y3="6.403422381167e0" z3="1.936079745971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.022927804919e-3" y3="7.115331417882e0" z3="1.966367945828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521459602355e0" y3="4.260607627858e0" z3="1.387779119830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285863812214e0" y3="4.961017887598e0" z3="3.261625491238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249338666436e0" y3="6.400436611290e0" z3="1.017068499098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483355803909e0" y3="7.061276392744e0" z3="2.116954019676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.969542349242e0" y3="4.268456298908e0" z3="1.592818566728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.744534282239e0" y3="4.980897453307e0" z3="2.853998694843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722065107179e0" y3="6.399540930951e0" z3="3.297119893900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905787457571e0" y3="7.096043568338e0" z3="2.391308951830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404050882037e0" y3="4.261934187096e0" z3="1.459455410819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215179618045e0" y3="4.969981912894e0" z3="1.683803691691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153150727163e0" y3="6.399630456404e0" z3="2.140234908987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398456396654e0" y3="7.090627553240e0" z3="1.837434485024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848694649020e0" y3="4.220672709472e0" z3="8.858053151925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605394413085e0" y3="4.940987231189e0" z3="4.308866279084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634721822483e0" y3="6.362843043328e0" z3="1.548838083368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857660964416e0" y3="7.041140076539e0" z3="2.130778965638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228860008430e1" y3="4.263094160766e0" z3="2.331314512758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107389426387e1" y3="4.969207977816e0" z3="2.159469631636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106379963754e1" y3="6.390148151077e0" z3="2.708640352631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228421722698e1" y3="7.097953597915e0" z3="2.341602817666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474996837201e1" y3="4.276523563547e0" z3="1.569557910853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352753524817e1" y3="5.003881175571e0" z3="2.077673782998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352313984398e1" y3="6.405944066441e0" z3="1.945605319036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473175501374e1" y3="7.146718009251e0" z3="1.949952293019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717199980975e1" y3="4.291478181223e0" z3="8.826527430662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593051495943e1" y3="5.029541252809e0" z3="5.171032497848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591459190104e1" y3="6.435988633921e0" z3="9.653886692669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711517599183e1" y3="7.212613689709e0" z3="-1.021484996457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971267182689e1" y3="4.219031773783e0" z3="1.843197535804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847666720120e1" y3="4.928028299103e0" z3="1.703976285705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851692990563e1" y3="6.366899720563e0" z3="-1.427320468999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965861931610e1" y3="7.148246648645e0" z3="1.912833371599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.803179930180e-2" y3="8.516955265126e0" z3="2.500703334161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187740505583e0" y3="9.278448006786e0" z3="3.277238022275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230346938972e0" y3="1.068626645310e1" z3="1.889825017957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.173484658431e-2" y3="1.137677851438e1" z3="2.390250108598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.541131965465e0" y3="8.449775259063e0" z3="-3.526825417238e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234556072830e0" y3="9.167752732182e0" z3="-1.408798939458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198297607669e0" y3="1.068137397612e1" z3="-1.093357758034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448012640458e0" y3="1.139686344450e1" z3="1.893405934703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.853375946125e0" y3="8.517367349434e0" z3="-1.031893556593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686396653246e0" y3="9.304832008399e0" z3="1.644083651917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683219899612e0" y3="1.070998099568e1" z3="2.048576712683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924875680360e0" y3="1.138213047127e1" z3="1.696245834116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417926175094e0" y3="8.553258499652e0" z3="7.953848330978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126084364613e0" y3="9.317706825320e0" z3="-2.068996700245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144097267868e0" y3="1.070333534528e1" z3="1.909396156660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369342474072e0" y3="1.134705285767e1" z3="2.427552304073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871504482214e0" y3="8.438014018754e0" z3="-1.462140693120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.679426448847e0" y3="9.253216815107e0" z3="1.804800150426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618093942185e0" y3="1.065180390792e1" z3="1.871939435280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860298456942e0" y3="1.138299900154e1" z3="1.900768159246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231491548936e1" y3="8.500420879899e0" z3="2.921592743145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111784795664e1" y3="9.216764832220e0" z3="5.363335107999e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110290591098e1" y3="1.068166485481e1" z3="1.672510081907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229093062361e1" y3="1.138642585938e1" z3="1.024267390943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481270415672e1" y3="8.566873511477e0" z3="2.423713233946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356258019594e1" y3="9.199010100164e0" z3="-2.318227116793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355990037911e1" y3="1.068702102224e1" z3="-1.815995002527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477401117511e1" y3="1.138409985844e1" z3="1.902776551883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720921151604e1" y3="8.553554601479e0" z3="3.011050649200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598086878969e1" y3="9.283360368600e0" z3="3.894655596249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596107972398e1" y3="1.071263515738e1" z3="2.519769061190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720549996945e1" y3="1.140428698094e1" z3="1.306120633495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967105707284e1" y3="8.552546657207e0" z3="2.997730849336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842079344960e1" y3="9.273555093141e0" z3="2.003165382714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842996397760e1" y3="1.070552619343e1" z3="7.025290050836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966451559234e1" y3="1.139688154995e1" z3="5.020929128942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.869799008474e-2" y3="1.276491932556e1" z3="1.972546315514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246035816204e0" y3="1.348623797132e1" z3="1.113963209603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.272734145633e0" y3="1.486919833951e1" z3="9.585049804842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.646526920651e-2" y3="1.561435991170e1" z3="-2.685584893215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471738326958e0" y3="1.276271940267e1" z3="1.603439438226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232543518980e0" y3="1.342292855453e1" z3="5.543065993371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268622904104e0" y3="1.485223973826e1" z3="-5.705767327975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488808485779e0" y3="1.558464497068e1" z3="1.862854049786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886635315968e0" y3="1.278764866929e1" z3="8.601919105465e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.667190970576e0" y3="1.346123221595e1" z3="1.453228629601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685565634578e0" y3="1.484781414952e1" z3="3.140235456637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.885240612510e0" y3="1.559354742892e1" z3="3.511786715493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371311474070e0" y3="1.275431379084e1" z3="1.943092443737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145722060105e0" y3="1.347613028807e1" z3="8.415574180520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121780198821e0" y3="1.489588161321e1" z3="2.300543676549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372277286338e0" y3="1.560341167798e1" z3="2.678472778645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863704011083e0" y3="1.277861102451e1" z3="1.473846423359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601945582777e0" y3="1.344903427303e1" z3="2.172850819578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597919343469e0" y3="1.487553236036e1" z3="2.770821759329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855025296227e0" y3="1.555293779456e1" z3="2.026479615409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229826565068e1" y3="1.277810301645e1" z3="7.984533412641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106524096085e1" y3="1.346436963853e1" z3="1.156447215401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109397679627e1" y3="1.486216667491e1" z3="2.803616227700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227831397185e1" y3="1.559856077944e1" z3="2.781196073235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475302153902e1" y3="1.278153557828e1" z3="1.930161537445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351547760058e1" y3="1.349185895944e1" z3="7.669998358943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351430151559e1" y3="1.490220729187e1" z3="2.061415367127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474711601467e1" y3="1.562082080177e1" z3="3.226596734710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720427234058e1" y3="1.279832618760e1" z3="1.055311150812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597024136878e1" y3="1.348638893564e1" z3="1.315419146251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596620372125e1" y3="1.490511781329e1" z3="2.404258334302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721239717499e1" y3="1.559568624743e1" z3="2.374730432965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964291160599e1" y3="1.279425455903e1" z3="1.089998658281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843108956552e1" y3="1.348669023543e1" z3="1.616132487880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843178869025e1" y3="1.485646954450e1" z3="2.986057571159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964592388465e1" y3="1.559636139854e1" z3="3.142932666632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.505253551576e-2" y3="1.706951136984e1" z3="-6.318182033927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.261877899646e0" y3="1.775907487391e1" z3="1.456471335493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210529902864e0" y3="1.916221733700e1" z3="8.372057428811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.371596751177e-2" y3="1.985137921596e1" z3="2.856794639629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477680619940e0" y3="1.700430635375e1" z3="1.402133641483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257751089909e0" y3="1.773984172083e1" z3="3.406263466243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286714051524e0" y3="1.914311776599e1" z3="3.269867368449e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511267707446e0" y3="1.984857536527e1" z3="9.236826177086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943112994472e0" y3="1.701949749920e1" z3="2.044485257422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718198010457e0" y3="1.770612304910e1" z3="1.036117848817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719726656221e0" y3="1.914059376797e1" z3="-1.877619887146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951310809680e0" y3="1.984672786513e1" z3="-2.687191501583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.358100956553e0" y3="1.702973090925e1" z3="1.003719926919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136858871798e0" y3="1.773671834344e1" z3="4.524803898711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171897247973e0" y3="1.917016867616e1" z3="3.377452757865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386865247222e0" y3="1.983967414783e1" z3="-3.724862920884e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841538518985e0" y3="1.699821230305e1" z3="1.061976259549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603653876760e0" y3="1.771617040720e1" z3="3.956165709103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624940621656e0" y3="1.913667040100e1" z3="-2.303756090985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860137481078e0" y3="1.981384316948e1" z3="8.423530787283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230572947435e1" y3="1.701082123518e1" z3="5.351563553281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106179435167e1" y3="1.771382867379e1" z3="1.911737104904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108676991013e1" y3="1.913052168306e1" z3="-2.963127813208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229947824577e1" y3="1.984221627542e1" z3="-2.179955214138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472595620074e1" y3="1.704162432275e1" z3="2.114246287787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351914591308e1" y3="1.774550909649e1" z3="5.242748558467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353177446605e1" y3="1.916972465088e1" z3="2.389139987147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473962300874e1" y3="1.987000301879e1" z3="-7.276811682394e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721049583991e1" y3="1.703856902525e1" z3="1.344904509220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595123835719e1" y3="1.774890549195e1" z3="9.003403346030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599343548406e1" y3="1.918865318177e1" z3="-1.912511649139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722988754467e1" y3="1.982139113598e1" z3="3.901866875253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967433315300e1" y3="1.706159925934e1" z3="2.251988450781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845691207452e1" y3="1.776156485530e1" z3="6.530237365699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845836910169e1" y3="1.917751193978e1" z3="-2.694295320680e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968424005015e1" y3="1.989808813113e1" z3="2.412586990356e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.599005712047e-1" y3="1.619294777815e1" z3="-1.329401153591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.458688270986e0" y3="1.696339492093e1" z3="-1.808414225748e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301062151738e1" y3="1.689099386946e1" z3="-1.791968200915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.959977910037e0" y3="1.442186631645e1" z3="-1.572071075004e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.016387500962e1" y3="1.434122173794e1" z3="-1.822786591450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.700347936113e1" y3="1.410445935727e1" z3="-1.794618909263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.140530652826e0" y3="9.986190089737e0" z3="-1.398957190891e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.746966873654e0" y3="9.124580817816e0" z3="-1.473791878729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355070950107e1" y3="9.914400095895e0" z3="-1.347041673239e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.703379553179e0" y3="8.519816409453e0" z3="-1.401199919593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.039509978905e1" y3="8.662687168225e0" z3="-1.400588512492e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783266335336e1" y3="6.886015446847e0" z3="-1.353806152530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.816533463786e0" y3="2.554802902635e0" z3="-1.402221311798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.619646428377e0" y3="2.473205891980e0" z3="-1.356904296922e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383186660522e1" y3="2.666216806101e0" z3="-1.341538562435e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.561653881457e0" y3="1.276494585184e0" z3="-1.313631182548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.100843391417e0" y3="1.111914910276e0" z3="-1.467296147794e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661974020438e1" y3="4.519933717820e-1" z3="-1.326252659585e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0518,-.0204,.0801;-1.1431,.6842,.1088;-1.1754,2.1293,-.061;.0156,2.8761,.2345;2.5911,-.0527,.2374;1.3827,.7385,-.1631;1.2655,2.1475,.1996;2.4915,2.8404,.2672;4.9769,-.035,.0564;3.7445,.668,.2349;3.6906,2.0826,.3355;4.9436,2.8042,-.0235;7.4264,-.0265,.0227;6.2133,.6562,.1092;6.2234,2.1146,-.1172;7.3826,2.8803,.3002;9.8811,-.0583,.2155;8.7095,.7631,-.2086;8.6167,2.127,.3421;9.8164,2.8104,.2267;12.3052,-.0315,.0897;11.0724,.6583,.2421;11.0429,2.0924,.3856;12.2789,2.8592,.3416;14.7037,-.0003,.0737;13.5072,.7283,.1034;13.5344,2.2469,-.1996;14.7704,2.9163,.2445;17.2591,-.0112,-.1407;15.9444,.7685,-.137;16.0177,2.1767,.3249;17.1986,2.879,.269;19.678,.0135,.0798;18.4547,.7658,.1678;18.4173,2.1516,.2944;19.6634,2.835,.0173;.0318,4.2496,.1128;-1.1938,4.9755,.1173;-1.2273,6.4034,.1936;-.008,7.1153,.1966;2.5215,4.2606,.1388;1.2859,4.961,.0326;1.2493,6.4004,.1017;2.4834,7.0613,.2117;4.9695,4.2685,.1593;3.7445,4.9809,.2854;3.7221,6.3995,.3297;4.9058,7.096,.2391;7.4041,4.2619,.1459;6.2152,4.97,.1684;6.1532,6.3996,.214;7.3985,7.0906,.1837;9.8487,4.2207,.0886;8.6054,4.941,.0431;8.6347,6.3628,.1549;9.8577,7.0411,.2131;12.2886,4.2631,.2331;11.0739,4.9692,.2159;11.0638,6.3901,.2709;12.2842,7.098,.2342;14.75,4.2765,.157;13.5275,5.0039,.2078;13.5231,6.4059,.1946;14.7318,7.1467,.195;17.172,4.2915,.0883;15.9305,5.0295,.0517;15.9146,6.436,.0965;17.1152,7.2126,-.1021;19.7127,4.219,.1843;18.4767,4.928,.1704;18.5169,6.3669,-.1427;19.6586,7.1482,.1913;-.028,8.517,.2501;-1.1877,9.2784,.3277;-1.2303,10.6863,.189;-.0317,11.3768,.239;2.5411,8.4498,-.0035;1.2346,9.1678,-.1409;1.1983,10.6814,-.1093;2.448,11.3969,.1893;4.8534,8.5174,-.1032;3.6864,9.3048,.1644;3.6832,10.71,.2049;4.9249,11.3821,.1696;7.4179,8.5533,.0795;6.1261,9.3177,-.2069;6.1441,10.7033,.1909;7.3693,11.3471,.2428;9.8715,8.438,-.1462;8.6794,9.2532,.1805;8.6181,10.6518,.1872;9.8603,11.383,.1901;12.3149,8.5004,.2922;11.1178,9.2168,.0054;11.1029,10.6817,.1673;12.2909,11.3864,.1024;14.8127,8.5669,.2424;13.5626,9.199,-.0232;13.5599,10.687,-.1816;14.774,11.3841,.1903;17.2092,8.5536,.3011;15.9809,9.2834,.3895;15.9611,10.7126,.252;17.2055,11.4043,.1306;19.6711,8.5525,.2998;18.4208,9.2736,.2003;18.43,10.7055,.0703;19.6645,11.3969,.0502;-.0187,12.7649,.1973;-1.246,13.4862,.1114;-1.2727,14.8692,.0959;-.0365,15.6144,-.2686;2.4717,12.7627,.1603;1.2325,13.4229,.0554;1.2686,14.8522,-.0571;2.4888,15.5846,.1863;4.8866,12.7876,.086;3.6672,13.4612,.1453;3.6856,14.8478,.314;4.8852,15.5935,.3512;7.3713,12.7543,.1943;6.1457,13.4761,.0842;6.1218,14.8959,.2301;7.3723,15.6034,.2678;9.8637,12.7786,.1474;8.6019,13.449,.2173;8.5979,14.8755,.2771;9.855,15.5529,.2026;12.2983,12.7781,.0798;11.0652,13.4644,.1156;11.094,14.8622,.2804;12.2783,15.5986,.2781;14.753,12.7815,.193;13.5155,13.4919,.0767;13.5143,14.9022,.2061;14.7471,15.6208,.3227;17.2043,12.7983,.1055;15.9702,13.4864,.1315;15.9662,14.9051,.2404;17.2124,15.5957,.2375;19.6429,12.7943,.109;18.4311,13.4867,.1616;18.4318,14.8565,.2986;19.6459,15.5964,.3143;-.0251,17.0695,-.0632;-1.2619,17.7591,.1456;-1.2105,19.1622,.0837;.0337,19.8514,.0286;2.4777,17.0043,.1402;1.2578,17.7398,.0341;1.2867,19.1431,.0033;2.5113,19.8486,.0924;4.9431,17.0195,.2044;3.7182,17.7061,.1036;3.7197,19.1406,-.0188;4.9513,19.8467,-.0269;7.3581,17.0297,.1004;6.1369,17.7367,.0452;6.1719,19.1702,.0338;7.3869,19.8397,-.0037;9.8415,16.9982,.1062;8.6037,17.7162,.0396;8.6249,19.1367,-.023;9.8601,19.8138,.0842;12.3057,17.0108,.0535;11.0618,17.7138,.0191;11.0868,19.1305,-.0296;12.2995,19.8422,-.0218;14.726,17.0416,.2114;13.5191,17.7455,.0524;13.5318,19.1697,.0239;14.7396,19.87,-.0073;17.2105,17.0386,.1345;15.9512,17.7489,.09;15.9934,19.1887,-.0191;17.2299,19.8214,.039;19.6743,17.0616,.2252;18.4569,17.7616,.0653;18.4584,19.1775,0;19.6842,19.8981,.0241;-.1599,16.1929,-1.3294;6.4587,16.9634,-1.8084;13.0106,16.891,-1.792;1.96,14.4219,-1.5721;10.1639,14.3412,-1.8228;17.0035,14.1045,-1.7946;1.1405,9.9862,-1.399;6.747,9.1246,-1.4738;13.5507,9.9144,-1.347;3.7034,8.5198,-1.4012;10.3951,8.6627,-1.4006;17.8327,6.886,-1.3538;-1.8165,2.5548,-1.4022;5.6196,2.4732,-1.3569;13.8319,2.6662,-1.3415;1.5617,1.2765,-1.3136;9.1008,1.1119,-1.4673;16.6197,.452,-1.3263;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="37">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.183194592923e-2" y3="-2.044641125610e-2" z3="8.008920278074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143124898166e0" y3="6.841743357779e-1" z3="1.087562254117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.175395373578e0" y3="2.129347765794e0" z3="-6.098231536759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.564180642544e-2" y3="2.876052137095e0" z3="2.344731519892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.591050947790e0" y3="-5.268887489339e-2" z3="2.374224436266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.382710667020e0" y3="7.385350299186e-1" z3="-1.630841470782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265548185763e0" y3="2.147508905280e0" z3="1.995906279442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491539478130e0" y3="2.840439296461e0" z3="2.671861685464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.976851985425e0" y3="-3.498497171025e-2" z3="5.641409329251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.744548296717e0" y3="6.680274036880e-1" z3="2.348936687476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690648674776e0" y3="2.082634168971e0" z3="3.355493688456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943598695234e0" y3="2.804243691121e0" z3="-2.348511429953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426410442946e0" y3="-2.649580123936e-2" z3="2.266021639664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213308486620e0" y3="6.562099898571e-1" z3="1.091648452116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.223437598791e0" y3="2.114600290468e0" z3="-1.172467945919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382616846648e0" y3="2.880338997658e0" z3="3.001975442179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881078439689e0" y3="-5.828798186845e-2" z3="2.154707415308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.709508378992e0" y3="7.630828961276e-1" z3="-2.085505527624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616692647505e0" y3="2.127020507260e0" z3="3.420784547977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816392142575e0" y3="2.810433632312e0" z3="2.267480347955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230515751930e1" y3="-3.148176116357e-2" z3="8.973855365890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107244974501e1" y3="6.582798225657e-1" z3="2.421221777853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104288650072e1" y3="2.092414395257e0" z3="3.855603728752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227893471017e1" y3="2.859165676677e0" z3="3.415988231155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.470368052767e1" y3="-3.191449466600e-4" z3="7.366944870161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350716718262e1" y3="7.282779433959e-1" z3="1.034272444745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353442578583e1" y3="2.246908756878e0" z3="-1.995965798619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477036178611e1" y3="2.916286547036e0" z3="2.445421216547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725906506163e1" y3="-1.119798829085e-2" z3="-1.406578337436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594444470123e1" y3="7.684533045573e-1" z3="-1.370419929457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601768545281e1" y3="2.176673860256e0" z3="3.248820637153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719858438193e1" y3="2.878997404473e0" z3="2.689737264098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967799672264e1" y3="1.352784460221e-2" z3="7.984820422911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845469233397e1" y3="7.657918094569e-1" z3="1.678277136012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841732517323e1" y3="2.151575595930e0" z3="2.943704893286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966340319635e1" y3="2.835040835418e0" z3="1.730538227817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.178857318180e-2" y3="4.249641056361e0" z3="1.127600990353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193819618011e0" y3="4.975508036900e0" z3="1.173237425512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227345629283e0" y3="6.403422381167e0" z3="1.936079745971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.022927804919e-3" y3="7.115331417882e0" z3="1.966367945828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521459602355e0" y3="4.260607627858e0" z3="1.387779119830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285863812214e0" y3="4.961017887598e0" z3="3.261625491238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249338666436e0" y3="6.400436611290e0" z3="1.017068499098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483355803909e0" y3="7.061276392744e0" z3="2.116954019676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.969542349242e0" y3="4.268456298908e0" z3="1.592818566728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.744534282239e0" y3="4.980897453307e0" z3="2.853998694843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722065107179e0" y3="6.399540930951e0" z3="3.297119893900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905787457571e0" y3="7.096043568338e0" z3="2.391308951830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404050882037e0" y3="4.261934187096e0" z3="1.459455410819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215179618045e0" y3="4.969981912894e0" z3="1.683803691691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153150727163e0" y3="6.399630456404e0" z3="2.140234908987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398456396654e0" y3="7.090627553240e0" z3="1.837434485024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848694649020e0" y3="4.220672709472e0" z3="8.858053151925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605394413085e0" y3="4.940987231189e0" z3="4.308866279084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634721822483e0" y3="6.362843043328e0" z3="1.548838083368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857660964416e0" y3="7.041140076539e0" z3="2.130778965638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228860008430e1" y3="4.263094160766e0" z3="2.331314512758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107389426387e1" y3="4.969207977816e0" z3="2.159469631636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106379963754e1" y3="6.390148151077e0" z3="2.708640352631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228421722698e1" y3="7.097953597915e0" z3="2.341602817666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474996837201e1" y3="4.276523563547e0" z3="1.569557910853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352753524817e1" y3="5.003881175571e0" z3="2.077673782998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352313984398e1" y3="6.405944066441e0" z3="1.945605319036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473175501374e1" y3="7.146718009251e0" z3="1.949952293019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717199980975e1" y3="4.291478181223e0" z3="8.826527430662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593051495943e1" y3="5.029541252809e0" z3="5.171032497848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591459190104e1" y3="6.435988633921e0" z3="9.653886692669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711517599183e1" y3="7.212613689709e0" z3="-1.021484996457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971267182689e1" y3="4.219031773783e0" z3="1.843197535804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847666720120e1" y3="4.928028299103e0" z3="1.703976285705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851692990563e1" y3="6.366899720563e0" z3="-1.427320468999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965861931610e1" y3="7.148246648645e0" z3="1.912833371599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.803179930180e-2" y3="8.516955265126e0" z3="2.500703334161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187740505583e0" y3="9.278448006786e0" z3="3.277238022275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230346938972e0" y3="1.068626645310e1" z3="1.889825017957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.173484658431e-2" y3="1.137677851438e1" z3="2.390250108598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.541131965465e0" y3="8.449775259063e0" z3="-3.526825417238e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234556072830e0" y3="9.167752732182e0" z3="-1.408798939458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198297607669e0" y3="1.068137397612e1" z3="-1.093357758034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448012640458e0" y3="1.139686344450e1" z3="1.893405934703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.853375946125e0" y3="8.517367349434e0" z3="-1.031893556593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686396653246e0" y3="9.304832008399e0" z3="1.644083651917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683219899612e0" y3="1.070998099568e1" z3="2.048576712683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924875680360e0" y3="1.138213047127e1" z3="1.696245834116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417926175094e0" y3="8.553258499652e0" z3="7.953848330978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126084364613e0" y3="9.317706825320e0" z3="-2.068996700245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144097267868e0" y3="1.070333534528e1" z3="1.909396156660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369342474072e0" y3="1.134705285767e1" z3="2.427552304073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871504482214e0" y3="8.438014018754e0" z3="-1.462140693120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.679426448847e0" y3="9.253216815107e0" z3="1.804800150426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618093942185e0" y3="1.065180390792e1" z3="1.871939435280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860298456942e0" y3="1.138299900154e1" z3="1.900768159246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231491548936e1" y3="8.500420879899e0" z3="2.921592743145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111784795664e1" y3="9.216764832220e0" z3="5.363335107999e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110290591098e1" y3="1.068166485481e1" z3="1.672510081907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229093062361e1" y3="1.138642585938e1" z3="1.024267390943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481270415672e1" y3="8.566873511477e0" z3="2.423713233946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356258019594e1" y3="9.199010100164e0" z3="-2.318227116793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355990037911e1" y3="1.068702102224e1" z3="-1.815995002527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477401117511e1" y3="1.138409985844e1" z3="1.902776551883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720921151604e1" y3="8.553554601479e0" z3="3.011050649200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598086878969e1" y3="9.283360368600e0" z3="3.894655596249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596107972398e1" y3="1.071263515738e1" z3="2.519769061190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720549996945e1" y3="1.140428698094e1" z3="1.306120633495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967105707284e1" y3="8.552546657207e0" z3="2.997730849336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842079344960e1" y3="9.273555093141e0" z3="2.003165382714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842996397760e1" y3="1.070552619343e1" z3="7.025290050836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966451559234e1" y3="1.139688154995e1" z3="5.020929128942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.869799008474e-2" y3="1.276491932556e1" z3="1.972546315514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246035816204e0" y3="1.348623797132e1" z3="1.113963209603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.272734145633e0" y3="1.486919833951e1" z3="9.585049804842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.646526920651e-2" y3="1.561435991170e1" z3="-2.685584893215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471738326958e0" y3="1.276271940267e1" z3="1.603439438226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232543518980e0" y3="1.342292855453e1" z3="5.543065993371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268622904104e0" y3="1.485223973826e1" z3="-5.705767327975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488808485779e0" y3="1.558464497068e1" z3="1.862854049786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886635315968e0" y3="1.278764866929e1" z3="8.601919105465e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.667190970576e0" y3="1.346123221595e1" z3="1.453228629601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685565634578e0" y3="1.484781414952e1" z3="3.140235456637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.885240612510e0" y3="1.559354742892e1" z3="3.511786715493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371311474070e0" y3="1.275431379084e1" z3="1.943092443737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145722060105e0" y3="1.347613028807e1" z3="8.415574180520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121780198821e0" y3="1.489588161321e1" z3="2.300543676549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372277286338e0" y3="1.560341167798e1" z3="2.678472778645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863704011083e0" y3="1.277861102451e1" z3="1.473846423359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601945582777e0" y3="1.344903427303e1" z3="2.172850819578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597919343469e0" y3="1.487553236036e1" z3="2.770821759329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855025296227e0" y3="1.555293779456e1" z3="2.026479615409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229826565068e1" y3="1.277810301645e1" z3="7.984533412641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106524096085e1" y3="1.346436963853e1" z3="1.156447215401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109397679627e1" y3="1.486216667491e1" z3="2.803616227700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227831397185e1" y3="1.559856077944e1" z3="2.781196073235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475302153902e1" y3="1.278153557828e1" z3="1.930161537445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351547760058e1" y3="1.349185895944e1" z3="7.669998358943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351430151559e1" y3="1.490220729187e1" z3="2.061415367127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474711601467e1" y3="1.562082080177e1" z3="3.226596734710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720427234058e1" y3="1.279832618760e1" z3="1.055311150812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597024136878e1" y3="1.348638893564e1" z3="1.315419146251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596620372125e1" y3="1.490511781329e1" z3="2.404258334302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721239717499e1" y3="1.559568624743e1" z3="2.374730432965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964291160599e1" y3="1.279425455903e1" z3="1.089998658281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843108956552e1" y3="1.348669023543e1" z3="1.616132487880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843178869025e1" y3="1.485646954450e1" z3="2.986057571159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964592388465e1" y3="1.559636139854e1" z3="3.142932666632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.505253551576e-2" y3="1.706951136984e1" z3="-6.318182033927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.261877899646e0" y3="1.775907487391e1" z3="1.456471335493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210529902864e0" y3="1.916221733700e1" z3="8.372057428811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.371596751177e-2" y3="1.985137921596e1" z3="2.856794639629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477680619940e0" y3="1.700430635375e1" z3="1.402133641483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257751089909e0" y3="1.773984172083e1" z3="3.406263466243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286714051524e0" y3="1.914311776599e1" z3="3.269867368449e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511267707446e0" y3="1.984857536527e1" z3="9.236826177086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943112994472e0" y3="1.701949749920e1" z3="2.044485257422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718198010457e0" y3="1.770612304910e1" z3="1.036117848817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719726656221e0" y3="1.914059376797e1" z3="-1.877619887146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951310809680e0" y3="1.984672786513e1" z3="-2.687191501583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.358100956553e0" y3="1.702973090925e1" z3="1.003719926919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136858871798e0" y3="1.773671834344e1" z3="4.524803898711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171897247973e0" y3="1.917016867616e1" z3="3.377452757865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386865247222e0" y3="1.983967414783e1" z3="-3.724862920884e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841538518985e0" y3="1.699821230305e1" z3="1.061976259549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603653876760e0" y3="1.771617040720e1" z3="3.956165709103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624940621656e0" y3="1.913667040100e1" z3="-2.303756090985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860137481078e0" y3="1.981384316948e1" z3="8.423530787283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230572947435e1" y3="1.701082123518e1" z3="5.351563553281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106179435167e1" y3="1.771382867379e1" z3="1.911737104904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108676991013e1" y3="1.913052168306e1" z3="-2.963127813208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229947824577e1" y3="1.984221627542e1" z3="-2.179955214138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472595620074e1" y3="1.704162432275e1" z3="2.114246287787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351914591308e1" y3="1.774550909649e1" z3="5.242748558467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353177446605e1" y3="1.916972465088e1" z3="2.389139987147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473962300874e1" y3="1.987000301879e1" z3="-7.276811682394e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721049583991e1" y3="1.703856902525e1" z3="1.344904509220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595123835719e1" y3="1.774890549195e1" z3="9.003403346030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599343548406e1" y3="1.918865318177e1" z3="-1.912511649139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722988754467e1" y3="1.982139113598e1" z3="3.901866875253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967433315300e1" y3="1.706159925934e1" z3="2.251988450781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845691207452e1" y3="1.776156485530e1" z3="6.530237365699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845836910169e1" y3="1.917751193978e1" z3="-2.694295320680e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968424005015e1" y3="1.989808813113e1" z3="2.412586990356e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.599005712047e-1" y3="1.619294777815e1" z3="-1.329401153591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.458688270986e0" y3="1.696339492093e1" z3="-1.808414225748e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301062151738e1" y3="1.689099386946e1" z3="-1.791968200915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.959977910037e0" y3="1.442186631645e1" z3="-1.572071075004e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.016387500962e1" y3="1.434122173794e1" z3="-1.822786591450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.700347936113e1" y3="1.410445935727e1" z3="-1.794618909263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.140530652826e0" y3="9.986190089737e0" z3="-1.398957190891e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.746966873654e0" y3="9.124580817816e0" z3="-1.473791878729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355070950107e1" y3="9.914400095895e0" z3="-1.347041673239e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.703379553179e0" y3="8.519816409453e0" z3="-1.401199919593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.039509978905e1" y3="8.662687168225e0" z3="-1.400588512492e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783266335336e1" y3="6.886015446847e0" z3="-1.353806152530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.816533463786e0" y3="2.554802902635e0" z3="-1.402221311798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.619646428377e0" y3="2.473205891980e0" z3="-1.356904296922e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383186660522e1" y3="2.666216806101e0" z3="-1.341538562435e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.561653881457e0" y3="1.276494585184e0" z3="-1.313631182548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.100843391417e0" y3="1.111914910276e0" z3="-1.467296147794e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661974020438e1" y3="4.519933717820e-1" z3="-1.326252659585e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0518,-.0204,.0801;-1.1431,.6842,.1088;-1.1754,2.1293,-.061;.0156,2.8761,.2345;2.5911,-.0527,.2374;1.3827,.7385,-.1631;1.2655,2.1475,.1996;2.4915,2.8404,.2672;4.9769,-.035,.0564;3.7445,.668,.2349;3.6906,2.0826,.3355;4.9436,2.8042,-.0235;7.4264,-.0265,.0227;6.2133,.6562,.1092;6.2234,2.1146,-.1172;7.3826,2.8803,.3002;9.8811,-.0583,.2155;8.7095,.7631,-.2086;8.6167,2.127,.3421;9.8164,2.8104,.2267;12.3052,-.0315,.0897;11.0724,.6583,.2421;11.0429,2.0924,.3856;12.2789,2.8592,.3416;14.7037,-.0003,.0737;13.5072,.7283,.1034;13.5344,2.2469,-.1996;14.7704,2.9163,.2445;17.2591,-.0112,-.1407;15.9444,.7685,-.137;16.0177,2.1767,.3249;17.1986,2.879,.269;19.678,.0135,.0798;18.4547,.7658,.1678;18.4173,2.1516,.2944;19.6634,2.835,.0173;.0318,4.2496,.1128;-1.1938,4.9755,.1173;-1.2273,6.4034,.1936;-.008,7.1153,.1966;2.5215,4.2606,.1388;1.2859,4.961,.0326;1.2493,6.4004,.1017;2.4834,7.0613,.2117;4.9695,4.2685,.1593;3.7445,4.9809,.2854;3.7221,6.3995,.3297;4.9058,7.096,.2391;7.4041,4.2619,.1459;6.2152,4.97,.1684;6.1532,6.3996,.214;7.3985,7.0906,.1837;9.8487,4.2207,.0886;8.6054,4.941,.0431;8.6347,6.3628,.1549;9.8577,7.0411,.2131;12.2886,4.2631,.2331;11.0739,4.9692,.2159;11.0638,6.3901,.2709;12.2842,7.098,.2342;14.75,4.2765,.157;13.5275,5.0039,.2078;13.5231,6.4059,.1946;14.7318,7.1467,.195;17.172,4.2915,.0883;15.9305,5.0295,.0517;15.9146,6.436,.0965;17.1152,7.2126,-.1021;19.7127,4.219,.1843;18.4767,4.928,.1704;18.5169,6.3669,-.1427;19.6586,7.1482,.1913;-.028,8.517,.2501;-1.1877,9.2784,.3277;-1.2303,10.6863,.189;-.0317,11.3768,.239;2.5411,8.4498,-.0035;1.2346,9.1678,-.1409;1.1983,10.6814,-.1093;2.448,11.3969,.1893;4.8534,8.5174,-.1032;3.6864,9.3048,.1644;3.6832,10.71,.2049;4.9249,11.3821,.1696;7.4179,8.5533,.0795;6.1261,9.3177,-.2069;6.1441,10.7033,.1909;7.3693,11.3471,.2428;9.8715,8.438,-.1462;8.6794,9.2532,.1805;8.6181,10.6518,.1872;9.8603,11.383,.1901;12.3149,8.5004,.2922;11.1178,9.2168,.0054;11.1029,10.6817,.1673;12.2909,11.3864,.1024;14.8127,8.5669,.2424;13.5626,9.199,-.0232;13.5599,10.687,-.1816;14.774,11.3841,.1903;17.2092,8.5536,.3011;15.9809,9.2834,.3895;15.9611,10.7126,.252;17.2055,11.4043,.1306;19.6711,8.5525,.2998;18.4208,9.2736,.2003;18.43,10.7055,.0703;19.6645,11.3969,.0502;-.0187,12.7649,.1973;-1.246,13.4862,.1114;-1.2727,14.8692,.0959;-.0365,15.6144,-.2686;2.4717,12.7627,.1603;1.2325,13.4229,.0554;1.2686,14.8522,-.0571;2.4888,15.5846,.1863;4.8866,12.7876,.086;3.6672,13.4612,.1453;3.6856,14.8478,.314;4.8852,15.5935,.3512;7.3713,12.7543,.1943;6.1457,13.4761,.0842;6.1218,14.8959,.2301;7.3723,15.6034,.2678;9.8637,12.7786,.1474;8.6019,13.449,.2173;8.5979,14.8755,.2771;9.855,15.5529,.2026;12.2983,12.7781,.0798;11.0652,13.4644,.1156;11.094,14.8622,.2804;12.2783,15.5986,.2781;14.753,12.7815,.193;13.5155,13.4919,.0767;13.5143,14.9022,.2061;14.7471,15.6208,.3227;17.2043,12.7983,.1055;15.9702,13.4864,.1315;15.9662,14.9051,.2404;17.2124,15.5957,.2375;19.6429,12.7943,.109;18.4311,13.4867,.1616;18.4318,14.8565,.2986;19.6459,15.5964,.3143;-.0251,17.0695,-.0632;-1.2619,17.7591,.1456;-1.2105,19.1622,.0837;.0337,19.8514,.0286;2.4777,17.0043,.1402;1.2578,17.7398,.0341;1.2867,19.1431,.0033;2.5113,19.8486,.0924;4.9431,17.0195,.2044;3.7182,17.7061,.1036;3.7197,19.1406,-.0188;4.9513,19.8467,-.0269;7.3581,17.0297,.1004;6.1369,17.7367,.0452;6.1719,19.1702,.0338;7.3869,19.8397,-.0037;9.8415,16.9982,.1062;8.6037,17.7162,.0396;8.6249,19.1367,-.023;9.8601,19.8138,.0842;12.3057,17.0108,.0535;11.0618,17.7138,.0191;11.0868,19.1305,-.0296;12.2995,19.8422,-.0218;14.726,17.0416,.2114;13.5191,17.7455,.0524;13.5318,19.1697,.0239;14.7396,19.87,-.0073;17.2105,17.0386,.1345;15.9512,17.7489,.09;15.9934,19.1887,-.0191;17.2299,19.8214,.039;19.6743,17.0616,.2252;18.4569,17.7616,.0653;18.4584,19.1775,0;19.6842,19.8981,.0241;-.1599,16.1929,-1.3294;6.4587,16.9634,-1.8084;13.0106,16.891,-1.792;1.96,14.4219,-1.5721;10.1639,14.3412,-1.8228;17.0035,14.1045,-1.7946;1.1405,9.9862,-1.399;6.747,9.1246,-1.4738;13.5507,9.9144,-1.347;3.7034,8.5198,-1.4012;10.3951,8.6627,-1.4006;17.8327,6.886,-1.3538;-1.8165,2.5548,-1.4022;5.6196,2.4732,-1.3569;13.8319,2.6662,-1.3415;1.5617,1.2765,-1.3136;9.1008,1.1119,-1.4673;16.6197,.452,-1.3263;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0080547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.9902201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3274101</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36390.8223134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.5010569</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0305499</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6471045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.8946534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7358382</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1810652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.5196338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2621276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1887916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.1968682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2778726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9820274</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.1688438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3224005</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.1978031</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.0030464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3335839</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7033852</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.8755832</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2741466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6306108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.9522374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3708610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4729497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.6283377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3900486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4076547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.5766972</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3266996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3526570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.5843780</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3623306</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5785402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.4276677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3361956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5695704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.4005966</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3508647</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6093612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.3368111</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2792565</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9684176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2092014</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3657671</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2867615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1514686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3666461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2529612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7742855</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3469464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3294841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6106932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4174967</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2389976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2521140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3708209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2710404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7842473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3700015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2713984</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7176118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3396829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3625916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6856263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3704728</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2630571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9804216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3671153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2121924</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7073001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3742539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1985413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7138762</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3666084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1913364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7865219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3617419</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3758327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7544377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3547797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4540936</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7311266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2725618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2109519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7561952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3775952</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5975015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7842610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3333683</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1944528</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6618169</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3731562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1890985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6469182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3600520</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2029417</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6733707</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3810550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3996500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5594921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3714770</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4417650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5447840</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2691124</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1904397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5424904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3677087</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2513143</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3919490</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3542233</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1908079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5243946</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3710941</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1871430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4932890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3676047</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1882118</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.4727713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3704422</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3062573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2552674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3618678</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3990403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3090233</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2829538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1912485</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3537376</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3703934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2162201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2833281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3515051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1896738</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3629741</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3671084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1860735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3672231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3749060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1829869</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3340778</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3669542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2912906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3197519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3748614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1892053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2878806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3628277</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1766539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3132357</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3559984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1953539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3303863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3598427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1782765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3061846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3659762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1789719</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3009673</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3746619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1783867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3066734</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3653090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1863692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3109952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3686489</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1775310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2996125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3608476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1773114</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2974629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3697371</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1739821</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2861319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3632625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1750854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3056652</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3656036</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1736074</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3032046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3731164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1736600</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3087638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3669083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1850066</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3408506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3674378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1744420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3362009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3691039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1716050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3259180</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3597706</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1718306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3261499</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3700473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1704783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3225134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3678959</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1764072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3237985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3609272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1702809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3200421</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3672476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1651214</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3233210</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3699933</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1684309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3288931</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3673798</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1679892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3212093</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3700712</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1660258</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3209325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3683165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1666391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3229105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3670476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1665272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3218575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3683255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1671619</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3207199</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3669119</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3204261</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1665884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3205556</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3682974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1670841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3196284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3682092</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1666681</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3186920</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3679749</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668912</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3187638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3687586</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668924</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3167882</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1667797</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3168587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3682291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1670042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3151923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3679028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1670191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3149851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3679910</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1667906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3152611</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1670670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3150399</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3682315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3679014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3146013</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3682709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3143968</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680498</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3145521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3682145</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3144057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681520</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3144875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3143247</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680822</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3143583</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3143091</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668523</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3142674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3142852</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680830</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3142476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3142256</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681082</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669169</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3143307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3142318</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680783</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668843</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3142313</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3142246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668747</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681132</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668850</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669425</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3140988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681387</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669073</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681275</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141191</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681132</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668894</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141083</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668825</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3140876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3141045</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669019</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3140795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668944</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3140697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1669036</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3140759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3140520</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1668994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3140675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681109</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.167027</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.406114131775e-1 3.399309834686e-1 -6.789430567423e-1 -1.915955757145e0 -5.349154346557e-1 -2.877523736534e-1 1.256050585619e-1 -2.145555565261e-1 -1.096483806083e0 1.544979878854e0 -1.103228258554e0 -8.086504692136e-1 -2.331649164999e0 7.556217613971e-1 -1.626258722297e-1 -2.223698075810e0 -3.933175847049e0 4.708696300464e0 -8.127061550269e-1 8.925954515961e-1 -3.688981645867e-1 2.246165347610e0 1.487482972857e-1 6.425899482651e-1 1.372394841245e-1 1.534089898103e0 8.192451496280e-1 1.522041065623e0 3.393568535752e-1 1.690720659380e-1 6.457642631332e-1 1.513073664630e0 -1.548008727445e0 -1.711407643359e0 1.084977992871e0 -3.769555662920e-1 -5.747733991209e-1 9.120308825614e-1 -6.701076566042e-1 4.105825876744e-1 -2.204511213389e-1 -6.607174187332e-1 3.879402716393e-1 -6.982205706655e-1 1.015214260171e0 2.639908664341e0 -2.683806477366e0 -8.320273752128e-1 2.637530019642e-2 7.432194480221e-1 -3.682498688192e-1 
-1.077506968372e0 -1.597320811580e0 1.192287012130e0 -2.780338420494e0 1.456394339934e0 -5.341718052783e-1 2.157074920627e0 1.216086881220e0 1.145906954583e0 -1.774329107517e-1 1.655287003353e0 5.315571307366e-1 4.500618962407e-1 5.934018255663e-2 4.397217377590e-1 2.139630263562e0 1.703300738066e0 -9.196154161648e-1 -1.980539723565e0 -8.698278868382e-1 -7.296849609634e-1 -3.054500028222e-1 1.604340151589e0 -5.950150974369e-1 8.567840974566e-1 -7.639361704916e-1 -7.112516100765e-1 -2.613533259366e0 -3.544198179705e0 6.859395952441e0 1.796640060865e0 -3.243992149173e0 1.631550802847e-1 -4.048032422421e-1 8.571737974745e-1 6.502079853328e-1 -4.491275896900e-4 -4.752819222166e-2 1.527590723751e0 -2.512799188894e0 -1.309920301773e-1 -1.358716457433e0 3.824726163125e-2 -4.594001505352e-2 4.736268746058e-2 1.665453958095e0 2.234379555486e0 5.559858997370e-1 5.746775370580e-1 -5.381649186474e-1 -1.425363248321e-1 5.385242181535e-1 -9.367133615613e-1 -9.506958821664e-1 -1.723279035713e-1 -1.410949842087e0 
-1.288215158672e0 7.600481150426e-1 7.780694269907e-1 -1.197126795709e-2 -1.104833184824e0 -5.350303062947e-1 3.148404696723e-1 -1.579630733601e-1 2.081964159802e-1 3.086774600886e-1 8.852166151496e-2 -2.236634761733e-1 1.712702306980e-1 -6.596659490634e-1 2.421336980081e-1 6.885607408347e-1 -2.621047409075e-1 6.865695668907e-1 7.985272163531e-1 2.589700713215e-1 -1.104054214262e0 2.009261081009e-1 -5.092584138937e-1 2.568113514614e-2 4.192105650364e-1 1.627862259013e-1 4.336524957510e-1 5.712161234295e-1 5.516771151334e-1 -8.849526553320e-1 -3.907720147496e-1 -4.464048715085e-1 -1.425986005587e0 -1.603570705497e-1 1.879263030925e0 5.700602931841e-1 -1.065651334621e-1 4.230168619539e-1 -4.998123392875e-1 5.741562979678e-2 -3.454067459058e0 6.646410784734e-1 1.244823508535e-1 6.483554512587e-1 4.330394424472e-1 -1.032976814707e-1 9.198499514971e-2 6.695730323741e-1 -4.527043191902e-1 -2.119075677849e-1 8.741538649668e-1 8.618939602095e-1 2.120519460820e0 5.653069349488e-1 9.464121147383e-1 -1.583252407518e0 
-1.498032428351e-1 -8.886670764704e-2 -3.082839237549e-1 -1.410839867128e-2 -9.297194093446e-2 -4.416607102098e-1 3.510158255568e-1 7.290551312078e-1 -5.550727735298e-1 -8.793268425858e-1 -5.405180760474e-2 -3.472149362405e-1 -1.302791600350e0 -3.950754482053e-1 8.602027046629e-1 1.504189948229e0 8.155506369659e-1 -5.397028872416e-1 3.955513407559e0 6.545368095789e-1 3.945692573206e-2 -6.375989590496e-1 -3.143368276138e-1 -3.152716707602e-1 -1.943892121354e-1 1.373550778707e-1 2.725218175666e-1 1.796303548186e-1 5.867438452441e-1 2.161782773816e0 1.106491731501e0 8.610951873170e-1 1.562402725243e0 -7.047677524286e-1 3.452422113539e-1 8.551302954512e-1 -4.080265078354e-1 -2.267583400647e-1 1.919422676446e0 -2.844783898135e0 -8.537809866399e-1 -4.393217346818e-1 3.918224363872e0 3.765483700080e-1 -1.708549434697e0 3.414665444678e-1 -1.244489240998e0 -2.333959705593e0 7.896623142791e-1 -4.886342917517e-1 2.045135686342e0 -4.064982958223e-1 2.821305617031e-1 1.643480272680e0 -3.856509663901e-1 -7.224628045254e-1 
-2.008704849740e0 -1.268782959875e0 -5.294889079457e-1 -4.054915872858e-1 -3.262026410986e-1 2.635725269146e-1 4.064685952782e-1 3.526870922612e-1 -7.800554980792e-1 -1.434450096580e0 1.295648995401e0 -4.577943400307e-2 -2.505784991223e-1 1.110520347631e0 -8.299883825594e-1 1.065006997752e0 -7.534989114579e-1 3.893012169087e-1 8.897836348793e-1 -1.505265735571e0 -6.533225477574e-1 2.691114429488e-1 -5.703326355864e-1 1.125220123756e-1 -2.755507249473e-1 -7.528919036713e-1 -6.405063123442e-2 -5.590856629778e-1 -3.440739074621e-1 1.212610795089e-1 -6.408681329212e-1 4.684970470867e-1 1.029687540251e-1 -8.765694072688e-1 -6.759771354230e-1 -1.136050636116e0 1.097029011521e0 -2.185928236186e0 -8.867352507853e-1 -4.006269346927e-1 -1.348585174330e-1 -5.903141647759e-2 7.619315789152e-2 1.760879232744e-1 -4.117219467376e-1 -1.000645225071e0 1.621223294861e0 1.933548206689e0 -1.975330924394e0 3.804113834486e-1 -4.631754386529e-1 1.309055695734e0 -8.864826086033e-1 4.093614589309e-1 5.813554352398e-2 
-7.430703493788e-1 -2.081573489043e-1 5.484053972313e-1 -7.918111412492e-1 -1.460139199945e0 -4.017041186717e-1 4.350800772345e-1 -6.763686505144e-1 -9.545615019482e-1 -8.123098390081e-1 -6.917434626803e-1 3.821666100695e-1 -6.706493381244e-1 -4.221423111605e-1 -1.209374585893e0 -1.399320788208e0 1.892166259834e-1 -9.134900845191e-1 5.667978246935e-1 -1.284747094347e-1 -1.012714735138e0 3.597932028898e-1 1.595454984968e0 -8.107056490192e-1 8.363325120189e-1 -6.751263415508e-1 -1.812510554166e-1 2.686821535241e0 -1.803469464782e-1 9.483180330365e-1 -8.608509541745e-2 -8.807813706874e-1 1.972302405106e0 -1.187508769191e0 2.977824491534e-1 -3.259311351267e-1 -7.648969457901e-1 5.855935966593e-2 -2.058928467153e-1 3.453263449363e-1 -7.228651441807e-1 5.878605732029e-1 -1.669537700276e-1 2.945112980827e-1 -1.393638712261e-1 -1.230275047134e0 7.955314100066e-1 -5.289692363851e-1 -1.012886042976e0 5.965383842919e-1 3.133645144139e-1 5.247321208947e-2 -8.586707340755e-1 3.158874721643e-1 1.114201791361e-1 
6.466773692953e-1 3.097352585768e-2 9.317948557818e-1 1.283265043116e0 1.066905271853e0 -6.537209769650e0 8.893325754865e0 -1.113414391915e0 -5.377401991340e-1 3.788038279910e-1 -2.736336861173e-1 1.236711356511e0 1.047426417940e-1 7.908746697044e-1 2.821204343133e-1 -2.943665684843e0 -4.499409362236e-1 7.244461847908e-1 6.343193172391e-1 1.447969602621e0 5.281802952019e-3 4.643435579819e-1 1.471137892256e0 2.841501913461e-1 7.111809533533e-1 3.283738126521e-1 2.294150424400e0 -1.794365511544e-1 1.031598198494e0 -7.822309775388e-2 -7.234964077871e-1 2.394851031788e-1 8.049783552450e-1 6.706167061092e-3 -5.575530310051e-1 8.577286044688e-1 1.054385298863e0 1.054048563144e0 -6.050756147237e-1 1.454852226956e-1 -1.279883118061e-1 -7.831620628749e-1 -1.761736668417e-1 -1.806034018374e0 -1.035761437550e0 4.885599173196e-1 -2.363341384791e-1 1.003388816719e0 1.220228596236e-1 -6.707571676161e-1 -5.414070448955e-2 -3.306774214014e-1 -6.228148683984e-1 1.104861754745e0 -7.434192144690e-1 -1.832291995702e-1 
2.640118188018e-1 1.856049966145e-1 1.267633222583e0 4.210000504307e-1 7.131260462716e-2 -5.140339886513e-1 1.288327129799e0 -6.807919624686e-1 1.051007553703e0 -6.997243154685e-1 -3.112383063000e-1 -5.354510991860e-1 5.172869750670e-1 -6.635667574496e-1 6.786162863255e-1 2.852274230967e-1 8.964559891066e-1 7.111141113656e-2 -8.369140559304e-2 3.293206360263e-1 -4.023380153822e-2 -1.111081704440e-1 -8.202667070399e-1 -1.670064347392e-1 5.096263974592e-2 -3.748422412115e-1 -6.108713553266e-2 6.607920410646e-1 3.404496990581e-1 -1.255049771738e-2 8.427086724058e-1 2.010826105922e-2 -3.902551828978e-1 1.147083345003e0 -8.224885387919e-2 2.396333152778e-1 -1.951992249094e-1 2.519842624520e-3 1.833374698451e-1 -6.359754694049e-1 3.707972765660e-2 2.995250965282e-1 2.866722437603e0 4.177023381952e-2 5.408632557985e-1 1.849516362549e-2 -1.039423187702e0 6.754774533860e-1 -2.132255050791e-1 -3.143296194316e-1 1.036576633366e0 6.606547827436e-1 5.518163632024e-3 -2.072703431616e-1 7.174969253390e-1 -2.425031358688e-1 
2.407211526652e-1 -1.459121205207e-2 3.314155101508e-1 -1.107049415162e-1 -4.602651420274e-1 -8.404703735918e-2 6.056927118669e-1 4.873174632574e-1 -2.561341673961e-1 -1.179328682253e0 -9.077737738593e-1 4.362009242221e-1 7.283655533201e-1 -8.640373303689e-1 -1.987965233710e-1 -2.218389365768e0 -9.895031591916e-1 3.215487412120e-1 -9.426353029433e-3 8.470710245812e-1 -4.797542887398e-2 3.704212933722e-1 -1.269450879534e0 7.070675777875e-1 -3.180041455849e-1 -3.314448299667e-1 3.728267869260e-1 1.026086242122e0 -1.518841856674e0 -1.444369121163e0 3.424782128759e-1 1.280417645427e-1 -1.579328923258e0 -3.593908144719e-1 -1.224489131565e0 -6.755187768763e-1 7.936215975389e-1 6.202806118788e-1 1.966900078259e-1 -7.581716873626e-2 -1.293560066183e-1 -1.084081963423e-1 8.963380764018e-1 6.275775037889e-1 -1.066044702215e-1 9.031462694593e-2 -1.669249656306e0 5.377341654124e-1 -1.606407995919e-1 5.259737696281e-1 -5.415015474050e-1 -8.084283947760e-1 -7.573947319646e-1 -1.912307143698e0 -3.771999430668e-1 
2.251747346609e-1 -9.285053160045e-2 -6.863550629395e-1 -1.214144216340e0 4.801095896929e-1 6.823268244552e-1 1.083349569115e-1 4.103078365684e-1 1.646731348902e0 -4.161432011209e-1 2.201983880308e-2 5.821175203893e-1 -1.614240227285e-1 -1.229245503563e0 -2.638417474344e-1 -6.984514448077e-1 -6.359034666269e-1 4.123044183153e-1 3.580010555273e-1 4.849232160082e-1 -1.812303266587e-1 -3.754204805440e-1 1.328840939981e-1 1.064029309860e0 -1.080501203836e-1 1.668947808676e-1 -3.895055867173e-1 -1.920146061213e0 5.374086451350e-1 -6.601573081252e-1 1.084940577555e0 -7.986315536552e-1 -1.464753192053e0 -1.784266031577e0 -2.136424542541e-1 -9.755737637661e-1 -4.942383011059e-1 7.371029792021e-1 3.287046622042e-1 -1.360597038324e0 5.437229301251e-1 -1.293036865290e-1 -1.232020915988e0 2.728314190222e-1 -3.070572017520e-1 6.325104678333e0 -9.839810194197e0 6.271180140497e-1 1.030649533736e0 2.957329355613e0 -7.055970464232e-1 1.039697489105e0 3.161117561858e0 -2.700433628423e0 3.928701531705e-1 1.989789694457e0 
2.437918620703e-1 4.313821128716e-1 1.160603200268e0 -5.238149946491e-1 -3.797238388610e-1 4.959365734642e-1 1.579934090774e-1 -3.375378343522e-1 1.106818800033e0 4.252510279745e-1 -8.963418562637e-1 8.667567319339e-1 1.580199460120e-1 -8.322479924003e-1 -6.547165787584e-1 9.184571536814e-1 1.431296597697e0 3.543453602834e-1 1.451011649906e0 1.373470378052e0 -5.276278223391e-1 5.816151760026e-2 -6.041137139777e-1 1.447635452245e0 -1.295168336668e-1 -5.561828529163e-1 2.402859291529e0 -8.458814983516e-1 1.845852425087e-1 4.348746242690e-1 1.811476073011e0 9.290697573150e-1 -6.468340613080e0 -6.648211928704e-1 2.595787118667e0 -4.653930017677e0 -8.836061763020e-1 -3.372429867568e-1 -1.053060625926e0 3.666461467038e-2 3.645316510084e-1 -1.576352651582e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.267268386316e-2 -2.762703209710e-1 -7.229509745299e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.839810194197e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.285947559471e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.839810194197e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021176570187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.252632317537e-1 4.996748954813e-1 4.698999719061e-1 7.674274591228e-1 4.912675738794e-1 4.926982014906e-1 1.557222903124e-1 4.666548077474e-1 4.731799930367e-2 3.071235570781e-2 3.426829363099e-3 2.473903240063e-2 4.637192171776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004796065779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034417555091e-1 5.087395278920e-1 4.614063738186e-1 7.643410275731e-1 4.536989836915e-1 4.774508293135e-1 1.660969122173e-1 5.066107345493e-1 4.562591050395e-2 2.748276335513e-2 4.084896699707e-3 3.471241796033e-2 5.110393269516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940197470954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.641309083884e-1 6.088674727121e-1 3.723733702519e-1 5.419100938030e-1 3.826783568008e-1 5.613021961592e-1 2.923400299541e-1 5.428348610789e-1 4.929471086682e-2 5.881801501380e-2 5.777831268281e-2 5.515209509179e-2 5.271704815073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046429381608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972602952386e-1 5.037507188030e-1 4.594443378976e-1 8.053416890162e-1 4.879543435399e-1 4.961968098170e-1 1.779735641963e-1 4.556007403843e-1 5.051623005439e-2 3.258196432006e-2 6.577238194640e-3 2.707354703999e-2 4.615790310607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012459364319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764331929001e-1 5.274094831998e-1 4.549111996804e-1 7.331781817718e-1 5.047531049571e-1 5.118639662805e-1 1.790850095797e-1 4.683714711880e-1 4.729818037168e-2 3.248865187731e-2 5.886752062905e-3 2.350757906437e-2 4.727259138545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.080123905553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047838834984e-1 5.758144233518e-1 3.768449144937e-1 5.986926522241e-1 3.978697333943e-1 5.149787840535e-1 3.296642226776e-1 5.174316798487e-1 6.572663259127e-2 7.843546274190e-2 8.294536552803e-2 8.785810557189e-2 4.907804557732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928929840751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.400491139507e-1 5.801049905246e-1 4.715172129950e-1 5.903293511509e-1 4.083215853328e-1 4.914953274566e-1 1.982868793498e-1 5.464990188919e-1 5.002848360706e-2 2.935435987805e-2 3.248148014429e-2 4.418652085689e-2 4.627551661191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000629399249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892375188524e-1 5.145743248008e-1 4.363744258988e-1 7.358696493656e-1 4.477604642000e-1 5.143414280088e-1 1.916304883890e-1 5.021876464042e-1 4.756282470733e-2 3.322447936962e-2 6.654705085977e-3 3.192751860096e-2 4.928392556588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980612535968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735385917991e-1 5.225777216292e-1 4.446663632202e-1 7.278048261214e-1 4.360511411408e-1 5.150696993331e-1 1.872687552526e-1 5.069208701535e-1 4.905059164483e-2 3.373309496607e-2 3.978594579568e-3 3.370742153328e-2 4.624486459405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991217974145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658279926541e-1 5.249518137712e-1 4.264376152311e-1 7.107044350453e-1 4.429961106746e-1 5.201393546784e-1 2.070763563720e-1 5.198601470299e-1 4.745545128069e-2 3.409247928785e-2 4.613849651492e-3 3.580329052393e-2 5.125907794475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016218167591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057467440955e-1 5.092333832588e-1 4.732626492865e-1 7.744734482208e-1 5.135702213974e-1 4.818094894276e-1 1.580399897335e-1 4.367544699260e-1 4.613149674768e-2 3.477645996110e-2 6.920895343597e-3 2.887304416184e-2 4.662587603038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957104166422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.154063784439e-1 5.779092718074e-1 4.133289280645e-1 5.676169342044e-1 4.033841434163e-1 5.229047422420e-1 2.707985909081e-1 5.303681936281e-1 4.692340576403e-2 5.129894295141e-2 5.572302779368e-2 4.946758824067e-2 5.197401895737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001914466997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.215193691828e-1 5.074330862539e-1 4.505407507285e-1 7.428099963649e-1 4.776365339849e-1 5.014752124598e-1 1.557911196707e-1 4.854923454421e-1 4.694707363801e-2 3.135568568694e-2 4.289248578355e-3 2.775183602696e-2 4.887220897851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014682093608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027358931587e-1 5.114865727162e-1 4.764114641411e-1 7.679453054361e-1 4.507713192300e-1 4.666591101713e-1 1.649520098280e-1 5.147398470334e-1 4.572820795861e-2 2.425475582646e-2 4.367651650628e-3 3.370502196605e-2 5.092493449163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998050443817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.731303703871e-1 5.994293522621e-1 3.756032181450e-1 5.499488082774e-1 3.817127440974e-1 5.563667434164e-1 3.177321080002e-1 5.388734312329e-1 5.047479689073e-2 6.793392547558e-2 6.841290152778e-2 6.185921086126e-2 5.657283324351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035686850823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988950688627e-1 5.065793190632e-1 4.612178130305e-1 7.998564326560e-1 5.093814860326e-1 4.861777680110e-1 1.723056310762e-1 4.437766496114e-1 4.805057443254e-2 3.315786953596e-2 7.697352185252e-3 2.211007967420e-2 4.648080665149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003843366232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915133388995e-1 5.358790398506e-1 4.442232671586e-1 7.190957528969e-1 5.204296271931e-1 5.114175527047e-1 1.592859870342e-1 4.618757589883e-1 4.559573549754e-2 3.296294191087e-2 9.703922694403e-3 2.384973533054e-2 4.801070607298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033742466096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.638311956735e-1 5.982033074639e-1 3.960647311979e-1 5.532210953334e-1 4.040005809548e-1 5.093811861914e-1 3.533594831116e-1 4.988591623624e-1 5.890902288929e-2 8.846129459031e-2 8.265274009805e-2 8.215741413930e-2 4.464125208996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003527106513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862442582130e-1 5.523091944221e-1 5.414998153348e-1 6.925148539976e-1 4.723704041152e-1 4.455110119830e-1 1.558713049769e-1 4.924996034555e-1 4.785913287994e-2 2.191383548762e-2 1.251485124475e-2 3.721042549335e-2 4.520841490911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973311791698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703678473035e-1 5.282671366160e-1 4.082627107071e-1 6.785306406201e-1 4.406379418051e-1 5.362719743202e-1 2.093534756525e-1 5.224714910282e-1 4.819945929109e-2 3.752047385986e-2 8.797005768030e-3 3.389819720791e-2 5.073343751801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983339005188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772180958721e-1 5.192345363589e-1 4.335067694281e-1 7.389451549523e-1 4.418111430218e-1 5.187195080785e-1 1.815471957384e-1 5.074719957720e-1 4.908439975069e-2 3.158131646593e-2 2.993006330055e-3 3.354594040325e-2 4.767994301551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982917867086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881850181990e-1 5.174395264473e-1 4.402488644849e-1 7.064660817599e-1 4.388110468023e-1 5.073358234136e-1 1.909372731106e-1 5.201377634409e-1 4.644391743917e-2 3.357203127201e-2 5.874739457490e-3 3.641040582042e-2 5.105537543838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999634688247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068486922628e-1 5.077997034635e-1 4.654755476028e-1 7.751118593260e-1 4.754832795240e-1 4.783702593144e-1 1.577196971629e-1 4.731584252848e-1 4.542492405826e-2 3.109874218813e-2 3.722283724959e-3 3.171116007837e-2 4.771011425658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025192395757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.304639719612e-1 5.066630330849e-1 5.012564091901e-1 7.668961612430e-1 5.204609691241e-1 4.625257051905e-1 1.421872236543e-1 4.462837270953e-1 4.467505317644e-2 3.081625157796e-2 6.832877027182e-3 2.011621864716e-2 4.601479478451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009072870489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016429466649e-1 5.078231417399e-1 4.374205699909e-1 7.559842996617e-1 4.788857561398e-1 5.125643160841e-1 1.722802599745e-1 4.808886245039e-1 4.936443779003e-2 3.387368136269e-2 4.024173054164e-3 2.607857728853e-2 4.824208623378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014819989734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.412367352999e-1 4.981680803569e-1 5.022480663389e-1 7.687421613306e-1 4.739736993408e-1 4.543669232909e-1 1.416490243843e-1 4.834285893353e-1 4.775557415283e-2 2.187339274209e-2 3.659890813349e-3 3.181432050768e-2 4.590353184000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.114279831300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002754951610e-1 5.712062656403e-1 4.218715568452e-1 5.739920219554e-1 4.019253128649e-1 4.872963967765e-1 3.574300726451e-1 5.138240976979e-1 4.477772463414e-2 9.362182500192e-2 8.594359436276e-2 9.523452934460e-2 6.688093836994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949617589745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.504572649325e-1 5.808903930269e-1 4.633487886747e-1 5.982409510077e-1 4.682324456112e-1 5.136700128806e-1 1.859463345809e-1 5.008708725458e-1 4.853304414017e-2 3.652586179745e-2 2.440321659408e-2 3.097732315177e-2 4.752108080097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993745509181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.100913547730e-1 5.733670514097e-1 3.680569401405e-1 6.190137488877e-1 3.968181693925e-1 5.565120526829e-1 2.841176842407e-1 5.041802612153e-1 5.223687824884e-2 6.312301845064e-2 5.844418208686e-2 5.246334515284e-2 5.532082249956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009347632752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.241035150574e-1 5.669684079026e-1 4.232873533767e-1 5.888239516483e-1 3.952746523661e-1 5.163931568534e-1 3.037914428872e-1 5.004835375188e-1 5.082718934669e-2 6.282593750638e-2 6.506605463064e-2 5.847008794174e-2 5.303234571571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039227284170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016697631324e-1 5.045280390631e-1 5.162096043347e-1 8.040549623857e-1 4.843617604403e-1 4.292365510140e-1 1.693397885492e-1 4.727328020437e-1 4.551243237962e-2 2.387505947978e-2 7.361876369701e-3 3.176334914595e-2 4.858129583186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985443750222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.638832061161e-1 5.277556188354e-1 4.287453558138e-1 7.039375660987e-1 4.445085688816e-1 5.215238593140e-1 1.993095463978e-1 5.211331316498e-1 4.871617543167e-2 3.536437588724e-2 3.012839672114e-3 3.922839170646e-2 4.832511441705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996538769344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899296667776e-1 5.126173030735e-1 4.543869661467e-1 7.614268927357e-1 4.387941935788e-1 5.053253812515e-1 1.749350710986e-1 4.951356578734e-1 4.838401091620e-2 3.451275547925e-2 2.973614818637e-3 3.166534510622e-2 4.645191048828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999817636414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993208753802e-1 5.127877315654e-1 4.425605303497e-1 7.260281878987e-1 4.932922394508e-1 5.117277234924e-1 1.846501138777e-1 4.654868385281e-1 4.996831594669e-2 3.554867383338e-2 6.978645591759e-3 2.720753731094e-2 4.426022318813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025384375843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822419145546e-1 5.138648223627e-1 4.603703127909e-1 7.937041552199e-1 4.721911267974e-1 4.939111667159e-1 1.770627993283e-1 4.694832389854e-1 4.785831462982e-2 3.163055976868e-2 5.792395706160e-3 3.044108217732e-2 4.683248680586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936838709465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.622867889345e-1 6.103224150082e-1 3.826596231435e-1 5.273834946633e-1 3.732914531600e-1 5.654480271743e-1 2.905306919985e-1 5.599367188087e-1 5.005087835104e-2 5.420302312755e-2 5.833012772606e-2 5.162754834497e-2 5.076791902473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984434832378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775394432549e-1 5.219362165068e-1 4.482264812774e-1 7.109096532292e-1 4.395968867085e-1 5.197968672594e-1 1.886130313813e-1 5.058339721057e-1 4.955334717555e-2 3.895810323388e-2 3.258254742617e-3 3.455450595732e-2 4.565806954564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000649250566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910902864962e-1 5.117582011921e-1 4.392410080500e-1 7.681943368808e-1 4.581381152725e-1 5.019788270985e-1 1.737342086709e-1 4.940498130095e-1 4.702667274151e-2 3.421757516629e-2 2.856680170854e-3 3.167472039668e-2 4.668880542065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989473426584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882484550932e-1 5.141968772759e-1 4.406590362117e-1 7.626873467714e-1 4.491995744194e-1 5.043877904127e-1 1.672117074018e-1 4.985291540322e-1 4.617512392573e-2 3.511774164969e-2 1.794286970990e-3 3.367576976362e-2 4.759056265576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998026920223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860181952205e-1 5.141771239045e-1 4.500930867796e-1 7.610422043342e-1 4.399899830565e-1 5.043697388173e-1 1.756120110310e-1 5.025564211941e-1 4.847587072092e-2 3.489619778287e-2 1.909357293091e-3 3.227629859348e-2 4.661043149467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987143205278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851503148984e-1 5.181723779197e-1 4.570941954524e-1 7.357916630831e-1 4.472433040985e-1 4.993499459378e-1 1.734338139820e-1 5.053636321717e-1 4.583951652104e-2 3.488889362143e-2 3.515836311049e-3 3.392249157450e-2 4.737721970620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994820240270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934771870442e-1 5.091714187123e-1 4.567728812608e-1 7.925318391119e-1 4.521290276718e-1 4.818521809600e-1 1.613804679824e-1 4.918428895674e-1 4.602933416673e-2 3.002348622896e-2 2.387118720537e-3 3.055838245409e-2 4.666402638905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988840182499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922170221089e-1 5.156118766834e-1 4.598686151134e-1 7.463764552705e-1 4.525480349966e-1 4.944626892457e-1 1.627112251903e-1 4.982396452058e-1 4.633852034084e-2 3.549555004936e-2 2.651510372779e-3 3.640652144316e-2 4.591251647818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036002279667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801300136448e-1 5.099367195528e-1 4.518666302053e-1 7.898579200081e-1 4.341558044035e-1 4.819685729220e-1 1.967722641955e-1 5.249935589798e-1 4.612612513250e-2 2.759453113044e-2 5.651881609775e-3 3.671183067955e-2 5.023642720298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002242299303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.255264339189e-1 5.002888024016e-1 4.690931275300e-1 7.543200528484e-1 4.546576077760e-1 4.726397757014e-1 1.619837614839e-1 5.042535998484e-1 4.624361406711e-2 2.697175732098e-2 5.207224599234e-3 3.342078285556e-2 4.763575895131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995722276650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822619268167e-1 5.166196798075e-1 4.417111964131e-1 7.654403829670e-1 4.566004868979e-1 5.042638390971e-1 1.741749488880e-1 4.945292296489e-1 4.708017715793e-2 3.209709605741e-2 2.429176283058e-3 3.175242405692e-2 4.676171255798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989233870226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671029523032e-1 5.242871935482e-1 4.431634079049e-1 7.204518497312e-1 4.399947370581e-1 5.069791979183e-1 1.929989667780e-1 5.199491547128e-1 4.683730194040e-2 3.483630677858e-2 3.282406807403e-3 4.038822972898e-2 4.896216501582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039836695084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972867129687e-1 5.011189940050e-1 4.730230649853e-1 7.995290511424e-1 4.484758087010e-1 4.552064084008e-1 1.894301179273e-1 5.155896721299e-1 4.492948044526e-2 2.459052917103e-2 6.636009433978e-3 3.526977888577e-2 4.875106688691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993869984680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.467488245443e-1 5.343793023332e-1 4.333120156712e-1 6.946420286723e-1 4.238622463988e-1 5.329594935689e-1 2.140870094324e-1 5.376063320995e-1 5.014774760288e-2 3.854044879459e-2 3.729197181109e-3 3.553535600980e-2 4.831998237069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986390030359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776655095549e-1 5.202035326070e-1 4.356712325844e-1 7.464573729651e-1 4.424006046657e-1 5.099087412728e-1 1.789162809144e-1 5.118710286968e-1 4.742911400464e-2 3.249485381435e-2 2.267138001125e-3 3.312144915884e-2 4.798317211880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985643955587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839428119571e-1 5.175828596322e-1 4.555150483131e-1 7.538822673308e-1 4.451312484351e-1 4.933622611075e-1 1.673210049451e-1 5.040305206592e-1 4.624625519107e-2 3.197306673548e-2 1.872134569724e-3 3.828060003867e-2 4.650387667175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027350611618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.184057108249e-1 4.917513214232e-1 4.673811165090e-1 8.149106594483e-1 4.627211745518e-1 4.627831612284e-1 1.611603364079e-1 4.892876247225e-1 4.496923053979e-2 2.917040775431e-2 3.535705255900e-3 3.324434583583e-2 4.802981711641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989445977385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913688539459e-1 5.119170162464e-1 4.517297032384e-1 7.723009325890e-1 4.612299409081e-1 4.976673011954e-1 1.652290998276e-1 4.821435174263e-1 4.669998673413e-2 3.118038306665e-2 3.190688463546e-3 2.947425908492e-2 4.531429465886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986624790989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726787162560e-1 5.203545088351e-1 4.449478401173e-1 7.554277956090e-1 4.410780696874e-1 4.998341550777e-1 1.779550060090e-1 5.130447221170e-1 4.665755990312e-2 3.100913714246e-2 2.590354277334e-3 3.323304049516e-2 4.781388546208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991804341804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848801895696e-1 5.176467107050e-1 4.481950000077e-1 7.417974246622e-1 4.446094962912e-1 5.063339426957e-1 1.720862212965e-1 5.079583096403e-1 4.794997853652e-2 3.451372910387e-2 2.341869115892e-3 3.655656141773e-2 4.693490876171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015396917696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740227786133e-1 5.239989388331e-1 4.810398436039e-1 7.373005035537e-1 4.387868839547e-1 4.794543568419e-1 1.897702183167e-1 5.292250609855e-1 4.717481909835e-2 2.300986144153e-2 6.003059474566e-3 3.671804581200e-2 4.889254716707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996679028472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864181881683e-1 5.155978831736e-1 4.433201678293e-1 7.402121137238e-1 4.369818821891e-1 5.156090437314e-1 1.821642336502e-1 5.075360606964e-1 5.174825450467e-2 3.480403878998e-2 4.012757189436e-3 3.219724523942e-2 4.607715958600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984389599366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866642808748e-1 5.154104929362e-1 4.357608429236e-1 7.505951135127e-1 4.499058478222e-1 5.075034945751e-1 1.689488387716e-1 5.068890936974e-1 4.669259564532e-2 3.263804181443e-2 2.358948740909e-3 3.322708539147e-2 4.779492265983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993155292624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617612400421e-1 5.270293806608e-1 4.392349693943e-1 7.337601598523e-1 4.316740259416e-1 5.140016620554e-1 1.913677298901e-1 5.253658578268e-1 4.844398771136e-2 3.423298177314e-2 2.600767507731e-3 3.482355684084e-2 4.885897312772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980017567803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740097897731e-1 5.248985585555e-1 4.439287084860e-1 7.121667030128e-1 4.305425500190e-1 5.134677772142e-1 1.920584248208e-1 5.196426740723e-1 4.911974272978e-2 3.658011513495e-2 2.795700133903e-3 3.433571642464e-2 4.647110742627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991839269227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624090723249e-1 5.274240538258e-1 4.059790523092e-1 7.085600742480e-1 4.289484527302e-1 5.471645324446e-1 2.104854459167e-1 5.255216557744e-1 5.194821668631e-2 3.732998058915e-2 6.215169634395e-3 3.304011793454e-2 4.681344480822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993144442183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933010511910e-1 5.137500475111e-1 4.400230241859e-1 7.524867944973e-1 4.542377455341e-1 5.104667720816e-1 1.679412889948e-1 4.955851042570e-1 4.808402215997e-2 3.511513670566e-2 2.741536484607e-3 3.342453186675e-2 4.598738671349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993502074863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723334879319e-1 5.205160300224e-1 4.350842909815e-1 7.588327318345e-1 4.340600996832e-1 5.199923460681e-1 1.778510873362e-1 5.102189872659e-1 4.913547990876e-2 3.484885733625e-2 1.966474505454e-3 3.214277620365e-2 4.651942578504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998076423526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782906565582e-1 5.190309125613e-1 4.292450656474e-1 7.510784737493e-1 4.429563337541e-1 5.157038360306e-1 1.818380429950e-1 5.106893132878e-1 4.813117106148e-2 3.699656482010e-2 1.901373847677e-3 3.447649494218e-2 4.773818427118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984641829262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012072004318e-1 5.102628128210e-1 4.705156906771e-1 7.606901319743e-1 4.464781697364e-1 4.785920228947e-1 1.644580090155e-1 4.913695151234e-1 4.540066312670e-2 3.072859303774e-2 3.736089519330e-3 3.447157370795e-2 4.673135719645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992325486252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738748113737e-1 5.193535180504e-1 4.416429778079e-1 7.621654034764e-1 4.568471536632e-1 5.037934129674e-1 1.776804610772e-1 4.925193482531e-1 4.732490828000e-2 3.452020920121e-2 2.952336544500e-3 3.322658840108e-2 4.642435715599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009415079082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836848261305e-1 5.150492599883e-1 4.175831152257e-1 7.525375152650e-1 4.679250259603e-1 5.277672425824e-1 1.898343508274e-1 4.896311759392e-1 4.779491811940e-2 3.537937308965e-2 4.572299443273e-3 2.891906828777e-2 4.873690822344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969935669541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.067326012957e-1 5.767007692676e-1 4.119522251780e-1 5.821049718403e-1 3.983024469576e-1 5.368885500268e-1 2.975975564973e-1 4.837890257211e-1 5.355791211480e-2 5.588908125975e-2 6.238786563661e-2 5.409449820593e-2 4.993816553972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006465298433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903706728946e-1 5.167909802366e-1 4.401190305974e-1 7.430322833191e-1 4.473095146345e-1 5.123055542057e-1 1.799676902248e-1 5.066505362414e-1 5.026400764283e-2 3.093719108033e-2 5.545703567288e-3 3.613819029214e-2 4.703394349695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021923564304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.210017290667e-1 4.988879922842e-1 5.009238922876e-1 8.000867871364e-1 4.586618179739e-1 4.339591112229e-1 1.524415241808e-1 4.956785867088e-1 4.406830652757e-2 2.646285302803e-2 4.851236868100e-3 3.564272269378e-2 4.925700432522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971296167465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.238440788584e-1 5.691894018849e-1 4.053837209973e-1 5.985158489012e-1 4.287124787799e-1 5.281217211915e-1 2.860236515956e-1 4.600411565754e-1 5.143032043345e-2 5.997645860718e-2 5.651818130048e-2 5.034699162310e-2 5.319215671707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019648027005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968224257035e-1 5.083534458143e-1 4.283309406813e-1 7.548890774257e-1 4.905921718590e-1 5.193942452651e-1 1.887192498533e-1 4.705056381706e-1 4.828523124029e-2 3.387166176498e-2 6.358528016775e-3 2.712464314137e-2 4.640076806857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023952910202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935430181044e-1 5.072525364581e-1 4.669195510274e-1 7.642477128501e-1 4.719237871907e-1 5.005513598558e-1 1.877092387288e-1 4.682192750369e-1 4.846604467494e-2 3.468452498224e-2 6.413768338505e-3 2.839523439350e-2 4.562685856068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995824031365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738623641631e-1 5.211159526487e-1 4.397164591261e-1 7.529521757011e-1 4.593748837252e-1 5.107609734866e-1 1.811040676429e-1 4.920189942847e-1 4.728910897742e-2 3.549486869612e-2 2.608983784573e-3 3.259111536816e-2 4.693408376070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989882208183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632330386851e-1 5.255824160160e-1 4.339734727323e-1 7.288962442487e-1 4.362179696360e-1 5.169776556317e-1 1.968629839814e-1 5.201372308424e-1 4.654909261535e-2 3.456525874279e-2 3.906027937533e-3 3.367629598899e-2 4.930452112452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013354268206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757192040837e-1 5.235502413998e-1 4.625618123063e-1 7.452226036235e-1 4.570587386292e-1 5.104567135110e-1 1.788054802837e-1 4.928974643151e-1 4.914312382128e-2 3.553869663407e-2 5.247110381166e-3 2.967248606451e-2 4.748059315272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.889603371043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.171036243120e-1 5.932811177898e-1 4.159884138647e-1 5.574581682234e-1 3.960060737176e-1 5.594796290217e-1 2.189550550773e-1 5.099015034418e-1 5.440394298008e-2 4.226109890793e-2 2.860839132294e-2 4.653621744112e-2 4.962013494312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975281112957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341750137929e-1 5.657137122467e-1 4.094767721148e-1 6.022731144410e-1 4.208263826141e-1 4.894929255498e-1 2.737204301852e-1 5.190197405332e-1 5.434379308703e-2 5.092933229230e-2 5.346782525532e-2 5.299539928113e-2 4.884667156324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984388176203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003680034307e-1 5.820608377138e-1 3.971982777659e-1 5.604215110464e-1 4.153387948820e-1 5.041286425362e-1 3.002622669444e-1 5.406852753610e-1 5.394420795511e-2 5.280810997444e-2 6.487095780130e-2 6.439765897178e-2 4.790363181956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009749786761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841786229758e-1 5.148457669016e-1 4.703142975780e-1 7.617575928361e-1 4.473015320705e-1 5.009978639102e-1 1.757319876698e-1 4.882417209811e-1 4.932540437798e-2 3.676808288417e-2 5.041848206033e-3 3.024897876849e-2 4.499608760117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.884311007195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.159652793805e-1 5.942079098290e-1 4.314810173183e-1 5.278379574489e-1 3.977076049550e-1 5.323089571518e-1 2.340516078488e-1 5.222801183362e-1 5.086981762502e-2 4.126490671009e-2 3.385079273904e-2 5.147490995080e-2 5.101012790178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965998147883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944652906657e-1 6.239812915771e-1 3.937170183364e-1 5.712463202262e-1 5.018301483833e-1 5.812123020689e-1 1.916384192881e-1 4.765593173972e-1 5.149477846036e-2 6.079412660007e-2 3.799164900591e-2 3.120073037870e-2 4.986675549454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022202345426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842753280965e-1 5.045636557042e-1 4.420713947434e-1 7.953439100132e-1 4.364893480537e-1 4.833053176281e-1 1.963272809421e-1 5.156163282562e-1 4.456784929453e-2 2.761272483013e-2 3.732028305540e-3 3.689445010788e-2 5.140272945115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983090650767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661182606159e-1 5.275383413008e-1 4.383550750255e-1 7.203496800584e-1 4.316844559662e-1 5.192012966828e-1 1.850186207505e-1 5.223270413696e-1 4.882888308512e-2 3.426090996734e-2 2.142525977121e-3 3.958905722615e-2 4.767650274106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930099252996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729043023650e-1 5.636881637070e-1 4.409036241872e-1 6.053970884811e-1 4.707500204047e-1 5.073568872624e-1 1.957839670094e-1 4.690429484543e-1 4.474785415906e-2 4.303245425473e-2 3.477546348907e-2 3.325287467028e-2 4.846360455198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996581896479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.797128004058e-1 5.942728852511e-1 3.864681961048e-1 5.881993588811e-1 3.921356521448e-1 5.408466728532e-1 3.135254901299e-1 4.863349276850e-1 5.624481078743e-2 7.071149892207e-2 7.364332391799e-2 6.258053275456e-2 5.190574664170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023303885305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781719356194e-1 5.186174744283e-1 4.818434142430e-1 7.587299521097e-1 4.341694102915e-1 4.720786505076e-1 1.915776403942e-1 5.267656443565e-1 4.598929644501e-2 2.440602133129e-2 6.940508366559e-3 3.548164980292e-2 4.853228740939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988769484844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690869013089e-1 5.251150978794e-1 4.508278259314e-1 7.255813658175e-1 4.287007112931e-1 5.089718045376e-1 1.892535143791e-1 5.211019681585e-1 4.828151930049e-2 3.513557998382e-2 2.769565799113e-3 3.632364131538e-2 4.761998913996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019860439372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.612448639600e-1 6.020368807396e-1 3.604789452739e-1 5.601055881725e-1 3.836225293290e-1 5.666572103576e-1 3.315987818507e-1 5.227670483188e-1 5.494025963792e-2 7.770973377603e-2 7.816362834525e-2 6.861291494343e-2 5.192205466771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023813987359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.238092662861e-1 5.033116264337e-1 4.581650769484e-1 7.651613193915e-1 5.069720091930e-1 5.001425780892e-1 1.590717319145e-1 4.468614768084e-1 4.795689546781e-2 3.007129144561e-2 8.286766878480e-3 2.655075598343e-2 4.745319251862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986042866155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842182395890e-1 5.175382998033e-1 4.521991684616e-1 7.338186571974e-1 4.381126823384e-1 5.032479145294e-1 1.874279622431e-1 5.035563566410e-1 4.913843160188e-2 3.475614252188e-2 3.307224838112e-3 3.302619069610e-2 4.569559569420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982873125604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771540372043e-1 5.185122822215e-1 4.376967461272e-1 7.621653443306e-1 4.379909122726e-1 5.119058642036e-1 1.731838769127e-1 5.015998905253e-1 4.813383918028e-2 3.410912133528e-2 1.971671613877e-3 3.261994752789e-2 4.582959214864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059886499070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992213609845e-1 5.088710446386e-1 4.952638185805e-1 8.169191915852e-1 5.084468861613e-1 4.734084271225e-1 1.527243127785e-1 4.408734028660e-1 4.925041860105e-2 3.003867533301e-2 9.321060361340e-3 2.914237034225e-2 4.640552971544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.914315959210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.257781807567e-1 5.769123729835e-1 3.996994941645e-1 5.540567102213e-1 4.297959015550e-1 5.357560167930e-1 2.490657079834e-1 5.142377702720e-1 4.561271097263e-2 4.727567106857e-2 4.391784750772e-2 4.105366084426e-2 5.115391408769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020969638434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990905587371e-1 5.048300879973e-1 4.627817005298e-1 7.834634132297e-1 4.609475955739e-1 4.684691490623e-1 1.734144730325e-1 5.039425428420e-1 4.470782094725e-2 2.951796915808e-2 3.877113625902e-3 3.546386904678e-2 5.046334465113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013075383140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943161540529e-1 5.112057402429e-1 4.634977690310e-1 7.441994861629e-1 4.490958378507e-1 5.071124615560e-1 1.829489199081e-1 4.969973707028e-1 4.801078726712e-2 3.519281500122e-2 4.487414268401e-3 2.902023704811e-2 4.699039004763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015943579495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841244524423e-1 5.136067656244e-1 4.573363802186e-1 7.499985874916e-1 4.330490536262e-1 5.025903779823e-1 1.917524122141e-1 5.163497839361e-1 4.752391861862e-2 3.271035468234e-2 6.498542870376e-3 3.086278267114e-2 4.954016711737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960552760944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990798565199e-1 5.843678166647e-1 4.057628187255e-1 5.589627219028e-1 3.868824343031e-1 5.048481700695e-1 2.868215032160e-1 5.645030636069e-1 5.120915576967e-2 4.484977280534e-2 6.330519752955e-2 6.111291562465e-2 4.884733420639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015772634982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863304818371e-1 5.845991997664e-1 3.812059046835e-1 5.857396477709e-1 4.070233396500e-1 5.107500098395e-1 3.130975951926e-1 5.439334362226e-1 5.982386952323e-2 6.113838403498e-2 6.468088040070e-2 6.748475308325e-2 4.996513297752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020913985982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749556781692e-1 5.191143415622e-1 4.521516511209e-1 7.434963847526e-1 4.531263277959e-1 5.166042871245e-1 1.947005798027e-1 5.007956095879e-1 4.850649492950e-2 3.432044612058e-2 5.567108705303e-3 2.932787202555e-2 4.824720428541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016903238219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793738797072e-1 5.199621644942e-1 4.763084200488e-1 7.480452245793e-1 4.517563854345e-1 4.801761155249e-1 1.886072589942e-1 5.079022317897e-1 4.740634077553e-2 2.715519230504e-2 7.422204421068e-3 3.490445000745e-2 4.788337013665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995625097526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674210254303e-1 5.255754045872e-1 4.447209181741e-1 7.578810239775e-1 4.672993674002e-1 5.011803710665e-1 1.761193786478e-1 4.882255037717e-1 4.698072411715e-2 3.451495891101e-2 2.903679473458e-3 3.530756176122e-2 4.749518020753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985703264873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683020394414e-1 5.237310396938e-1 4.393108525236e-1 7.347545609151e-1 4.346499942562e-1 5.032096002542e-1 1.919707009983e-1 5.226973169043e-1 4.527199711657e-2 3.241542339144e-2 3.406642320154e-3 3.605041559501e-2 4.993268146355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997514697010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711605781527e-1 5.193375156899e-1 4.441029973512e-1 7.581337998177e-1 4.350973331994e-1 5.118357887311e-1 1.850918976953e-1 5.112838368143e-1 4.804857249242e-2 3.069666547099e-2 2.772681300909e-3 3.283155160766e-2 4.712147868666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992008078324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960721393873e-1 5.114118701211e-1 4.594040878275e-1 7.662329397830e-1 4.524253312735e-1 4.909331140203e-1 1.656374331504e-1 4.896527229317e-1 4.661014257485e-2 3.272571061136e-2 2.689434825732e-3 3.179279735941e-2 4.642035445815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985072721453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921120116990e-1 5.146285383370e-1 4.427138836681e-1 7.511105729098e-1 4.573241625711e-1 4.993784490519e-1 1.728208434198e-1 4.930551749007e-1 4.687772412392e-2 3.245092000178e-2 3.792251210967e-3 3.230785298012e-2 4.650033657925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987418262808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797740932302e-1 5.196812224094e-1 4.465886058666e-1 7.517462481050e-1 4.411814124907e-1 4.994802217077e-1 1.709600917901e-1 5.148957211069e-1 4.608209784436e-2 3.191813788736e-2 2.390805635572e-3 3.426338056523e-2 4.845622416923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988985933155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676759162657e-1 5.259505360308e-1 4.463200166788e-1 7.388087654680e-1 4.382400973139e-1 5.162238138804e-1 1.801808088829e-1 5.096032162585e-1 4.861790607139e-2 3.537865349479e-2 2.409289765994e-3 3.300524386197e-2 4.657166918198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006986620894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752130720745e-1 5.167501052380e-1 4.555241033609e-1 7.677341066990e-1 4.355321027226e-1 5.030146511460e-1 1.832944278709e-1 5.051706499220e-1 4.947347789917e-2 3.395500163451e-2 3.141588101225e-3 3.154005488208e-2 4.664327934366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996193490051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667381911424e-1 5.237125920795e-1 4.365470744511e-1 7.462264443007e-1 4.343490778478e-1 5.241041435423e-1 1.846316548589e-1 5.112760990432e-1 4.999606387819e-2 3.707327734337e-2 2.137662686222e-3 3.317862326080e-2 4.622258561654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999508958775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142637811836e-1 5.038985691813e-1 4.506715714180e-1 7.290446343623e-1 4.816186594907e-1 5.144114127624e-1 1.886270512113e-1 4.673481568653e-1 4.677983084182e-2 3.107988474196e-2 5.763043116598e-3 2.143617387438e-2 4.456618972491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.143718681293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.500098601640e-1 5.434180118597e-1 3.815664016159e-1 6.514529430193e-1 3.902911208268e-1 5.058751429100e-1 3.151984280768e-1 5.407606897962e-1 7.317689651012e-2 6.941199633450e-2 7.905945579996e-2 9.179265660457e-2 5.170507777547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009777725827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634190741670e-1 5.279195831891e-1 4.138439513331e-1 7.119690060731e-1 4.169895264391e-1 5.491279066600e-1 2.140043464647e-1 5.310536913582e-1 5.036693390346e-2 4.154174545239e-2 6.945261220630e-3 3.411566848995e-2 4.848103107591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945355244550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598529094916e-1 5.590665947384e-1 4.288377265908e-1 6.230399543356e-1 4.102285869995e-1 5.200249120982e-1 1.928667190601e-1 5.551129040689e-1 4.934555987998e-2 3.600845044916e-2 1.908956192735e-2 4.288916775456e-2 4.899219715634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.900568659866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917819559905e-1 6.103372525372e-1 4.158522285689e-1 5.769353996695e-1 4.137119099845e-1 5.267717427783e-1 2.249224700183e-1 5.139909787747e-1 4.989457500430e-2 4.521157991433e-2 4.101902989112e-2 4.254764283108e-2 4.759189390334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975630652755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737827548670e-1 5.443519515185e-1 4.272793683592e-1 6.774537418972e-1 4.624484196050e-1 5.287794281474e-1 1.883888717093e-1 4.917321398402e-1 4.694970489592e-2 4.007152112753e-2 1.517394080496e-2 2.977139826963e-2 4.944741171338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980135040840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695382748896e-1 5.237754181269e-1 4.385485079129e-1 7.476704259685e-1 4.246420501855e-1 5.126555241717e-1 1.792960304906e-1 5.221469731012e-1 4.731631929662e-2 2.992512536755e-2 2.212640375101e-3 3.423599133027e-2 4.817175962357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974344086981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.534056525370e-1 5.358833428046e-1 4.266164709425e-1 6.818293685413e-1 4.065619262499e-1 5.319320798612e-1 2.132527610822e-1 5.459426362448e-1 4.831945486573e-2 3.677437228909e-2 6.995827190511e-3 3.792330349398e-2 4.890689087820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001919402920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756132001620e-1 5.201769231868e-1 4.341943429991e-1 7.446325299792e-1 4.397080391726e-1 5.187936545550e-1 1.935502871998e-1 5.058311527128e-1 4.820822291174e-2 3.205073248711e-2 6.609426712542e-3 3.547707093547e-2 4.707381990627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994676040600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830875919680e-1 5.181217372553e-1 4.534613074122e-1 7.533648926935e-1 4.539355931916e-1 4.941040448004e-1 1.752208677370e-1 4.996376733147e-1 4.642417686819e-2 3.289501473024e-2 3.621579622106e-3 3.375859235267e-2 4.704296865362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989715288355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749208056938e-1 5.189988831619e-1 4.370327805790e-1 7.563047196924e-1 4.353781089971e-1 5.125318671050e-1 1.807097831157e-1 5.116184770550e-1 4.765857571253e-2 3.288983255155e-2 2.229118780054e-3 3.239872539121e-2 4.704361052030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993697511791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877087105882e-1 5.149061548418e-1 4.552025629046e-1 7.675365605768e-1 4.510045810750e-1 4.967447942219e-1 1.678604835016e-1 4.943220596830e-1 4.691879653728e-2 3.080163568521e-2 3.048787475304e-3 3.163688271798e-2 4.600550198212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978889139771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925870113965e-1 5.162757810635e-1 4.438027106927e-1 7.216976781550e-1 4.402535395685e-1 5.062848813888e-1 1.846490596023e-1 5.077340128538e-1 4.698437889894e-2 3.335084431251e-2 5.103648171847e-3 3.324646151524e-2 4.691913215140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998558380351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027691891499e-1 5.098666274442e-1 4.497400668828e-1 7.591536010234e-1 4.477464196849e-1 4.882923214564e-1 1.734123087830e-1 5.028321181429e-1 4.611225387670e-2 3.086239740185e-2 7.451523021187e-3 3.363122965205e-2 4.668832383132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994776795986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700958091986e-1 5.283661612106e-1 4.142203756517e-1 7.129796413883e-1 4.254640787157e-1 5.428451819429e-1 2.003312604690e-1 5.230865793251e-1 4.852277992931e-2 3.970871962231e-2 8.495088199215e-3 3.225080132666e-2 4.841031900667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978333279489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937356175414e-1 5.185906246912e-1 4.442134446127e-1 7.176330879019e-1 4.297707620708e-1 5.072105931652e-1 1.765038943859e-1 5.201095280993e-1 4.674331287911e-2 3.310229213063e-2 6.031930236098e-3 3.668514316378e-2 4.800304861095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993655301997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947329368855e-1 5.149438614949e-1 4.473246510138e-1 7.413179737155e-1 4.294246475787e-1 5.050536371497e-1 1.810099420861e-1 5.122800675071e-1 4.776904399585e-2 2.995840896485e-2 6.562780557366e-3 3.599713032483e-2 4.728022072255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940192582340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644762446256e-1 5.509452569551e-1 4.256533418059e-1 6.605849121926e-1 4.297233010068e-1 5.210856049684e-1 1.763184964501e-1 5.289322943938e-1 4.618894762317e-2 3.711484903270e-2 1.391467893247e-2 3.529453774170e-2 4.996011661206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998993341156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657852239409e-1 5.219761890340e-1 4.357899032875e-1 7.586201608866e-1 4.252506570402e-1 5.189980950545e-1 1.893292278731e-1 5.186190078061e-1 4.918031681624e-2 3.477582156757e-2 2.219516729550e-3 3.118070484593e-2 4.726851627363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943778149863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.270052169624e-1 5.648646334245e-1 4.041740582476e-1 6.485107788937e-1 3.954150892715e-1 5.424402407430e-1 2.148290894125e-1 5.578924004617e-1 4.826977338834e-2 3.786600847182e-2 1.476568208950e-2 3.876674932705e-2 4.897842916965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981786651053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.433201850278e-1 5.561454167025e-1 4.352833561287e-1 6.893024773989e-1 4.162160921048e-1 5.235062034201e-1 2.003666610479e-1 5.328004523914e-1 4.915369493757e-2 3.495665617264e-2 1.414448453721e-2 3.887904945953e-2 4.771192172406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013185159297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828413679610e-1 5.185539564494e-1 4.411112544993e-1 7.498601477710e-1 4.456225818885e-1 4.979686544038e-1 1.948224098040e-1 5.128843918463e-1 4.668418744982e-2 3.256188711020e-2 9.894741637623e-3 3.294382975962e-2 4.743574871658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000277480090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739086794668e-1 5.185815905903e-1 4.394181823514e-1 7.692515720373e-1 4.358967243907e-1 5.119140296827e-1 1.797315104575e-1 5.075376221213e-1 4.838219000919e-2 3.575695239808e-2 2.460957348145e-3 3.050621884714e-2 4.693125038982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989693215178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780583921052e-1 5.214810227020e-1 4.406789764519e-1 7.493187610509e-1 4.514420640690e-1 5.102028273872e-1 1.729275042910e-1 5.010700869767e-1 4.739650444106e-2 3.258957627269e-2 2.937631790396e-3 3.558282869288e-2 4.600703894706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968237268291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843603023951e-1 5.234640725070e-1 4.320063958096e-1 7.026947931802e-1 4.418730234361e-1 5.186048915193e-1 1.836008734742e-1 5.113076371061e-1 4.733687911391e-2 3.498367831076e-2 5.433476349763e-3 3.565980553707e-2 4.691143955138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001479567669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819857329914e-1 5.166557842007e-1 4.559843530262e-1 7.671270391888e-1 4.521227900507e-1 4.918008050717e-1 1.796360313429e-1 4.956985968091e-1 4.660015067909e-2 3.305498069816e-2 3.698684748485e-3 3.056202328666e-2 4.655259557494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961863577898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.462415618616e-1 5.544913577229e-1 3.967984724573e-1 6.685876585267e-1 4.198785585510e-1 5.570206701606e-1 1.997030683841e-1 5.330999939494e-1 4.874402104238e-2 4.125466505399e-2 1.308924366252e-2 3.403194761534e-2 4.892235891007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954808505607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.467809709644e-1 5.569577715534e-1 4.178978252116e-1 6.607142902081e-1 4.037868489967e-1 5.337189306462e-1 1.993724737499e-1 5.484177749429e-1 4.822825908717e-2 3.542203314342e-2 1.519273380987e-2 3.915827221177e-2 4.916032108148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980907082432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795580883893e-1 5.333798780739e-1 4.363039964712e-1 6.998587223951e-1 4.165204585193e-1 5.164944936740e-1 1.855203384649e-1 5.348635870701e-1 4.775881191931e-2 3.328855144846e-2 1.178043267704e-2 3.737349525164e-2 4.820622807822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970442896203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886277854690e-1 5.266573448542e-1 4.299131819557e-1 7.076773324693e-1 4.474644449619e-1 5.144766513730e-1 1.753101047781e-1 5.073479415849e-1 4.710419942077e-2 3.684306019166e-2 9.423082876901e-3 3.137751468192e-2 4.822025158537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989407483984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.597003850910e-1 5.259884005146e-1 4.235310442695e-1 7.458917762972e-1 4.282030414908e-1 5.239568431402e-1 1.921185930310e-1 5.260233995832e-1 4.773860550922e-2 3.195974823176e-2 2.197029558845e-3 3.385225407051e-2 4.824636319644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983544862366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.575906442725e-1 5.361488396738e-1 4.214668806899e-1 6.904187500988e-1 4.018018249329e-1 5.378025326724e-1 2.147001392491e-1 5.443226167653e-1 4.908322952540e-2 3.337095207503e-2 1.052877323386e-2 3.837931521948e-2 4.793036395794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990787338323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779901545241e-1 5.239870922584e-1 4.351615076593e-1 7.141569118019e-1 4.294728099750e-1 5.263431372169e-1 1.946570798479e-1 5.155724074527e-1 5.006513256520e-2 3.370602317086e-2 7.127206189482e-3 3.552749381354e-2 4.702038184816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001842988663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913886669597e-1 5.121799800020e-1 4.511592462433e-1 7.813824240381e-1 4.802610231194e-1 4.837993369034e-1 1.637574337879e-1 4.782724350730e-1 4.426124189030e-2 3.134961669303e-2 3.622315644812e-3 3.164113527112e-2 4.876813303738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952493139479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.104244908400e-1 5.762250113167e-1 4.290559475934e-1 6.204465599735e-1 3.801228260688e-1 4.806343271009e-1 2.435228439089e-1 5.728015899783e-1 5.051513916140e-2 4.209992377172e-2 4.573769721525e-2 5.131513159378e-2 4.959165095574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009614020289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706559473550e-1 5.206448257489e-1 4.481678870372e-1 7.345861837395e-1 4.452625942906e-1 5.191680404216e-1 1.983012533426e-1 5.043024033658e-1 4.881241414266e-2 3.454986039733e-2 4.962749016870e-3 3.230353352775e-2 4.789632790349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993542212169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793584564766e-1 5.171571910293e-1 4.384794423032e-1 7.636276118880e-1 4.446669068299e-1 5.080769877426e-1 1.752142238823e-1 5.051050147737e-1 4.711406674160e-2 3.372668283903e-2 2.037440130911e-3 3.196858932923e-2 4.700959820262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693475323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829382824884e-1 5.167998685882e-1 4.570419811354e-1 7.536304136041e-1 4.392235206036e-1 5.054415953611e-1 1.705833997584e-1 5.036385473802e-1 5.005992539683e-2 3.503297570119e-2 1.961489987903e-3 3.329854118320e-2 4.604293413459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011029692099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858563715785e-1 5.108504167532e-1 4.495510222262e-1 7.832256283069e-1 4.555109764486e-1 4.946107516949e-1 1.776945307024e-1 4.937690804731e-1 4.664429081156e-2 3.066170418313e-2 3.003418343577e-3 3.278839862455e-2 4.686310195238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007594624029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006568731717e-1 5.058451836510e-1 4.686896837045e-1 7.631840891980e-1 4.487130620171e-1 4.973791808716e-1 1.715692396462e-1 4.870583907388e-1 4.894944196741e-2 3.550956122389e-2 3.863754850741e-3 3.117852619639e-2 4.499763679127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002637232602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847808998055e-1 5.138903792418e-1 4.521862320088e-1 7.728090746089e-1 4.422765033797e-1 4.999379539533e-1 1.701575741399e-1 5.033541057972e-1 4.814024216011e-2 3.417956833134e-2 1.833252090372e-3 3.330616794951e-2 4.578527913586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998854952185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.606627108143e-1 5.275005676768e-1 4.403684888789e-1 7.300660113585e-1 4.342627954600e-1 5.248124245686e-1 1.939135919407e-1 5.183448872830e-1 5.038160634287e-2 3.465441296187e-2 3.367461913329e-3 3.315746469551e-2 4.736252829011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998932600088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789517008937e-1 5.222392194685e-1 4.399410028906e-1 7.294547178759e-1 4.322008068926e-1 5.082064728289e-1 1.970938494460e-1 5.181292518067e-1 4.682761866911e-2 3.133945860007e-2 1.022222158074e-2 3.666920065887e-2 4.765707847662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984786668492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859317949653e-1 5.153015652674e-1 4.452428054553e-1 7.485454911033e-1 4.397292255962e-1 4.998526210416e-1 1.764058464510e-1 5.124056241790e-1 4.578242206364e-2 2.954561081857e-2 2.836849364682e-3 3.559366825658e-2 4.761314392951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979352419873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796453072585e-1 5.227483587120e-1 4.442431405688e-1 7.360910822148e-1 4.500817978263e-1 5.030917759041e-1 1.724590708192e-1 5.076728289412e-1 4.678495913679e-2 3.262410226889e-2 2.665928349101e-3 3.326544776757e-2 4.797862010537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988462734945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616351230904e-1 5.264128654426e-1 4.361216780073e-1 7.394975731076e-1 4.249123416748e-1 5.208844441197e-1 1.907992945586e-1 5.240770660840e-1 4.845085682999e-2 3.307239858551e-2 2.085662089087e-3 3.309489841192e-2 4.741853294392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921878122259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.154920770711e-1 5.879635787927e-1 4.219707889295e-1 6.088475845323e-1 3.998565607273e-1 5.361549629236e-1 2.052773219168e-1 5.498758386678e-1 4.816690654809e-2 3.722403542597e-2 2.077930523246e-2 4.148297207122e-2 4.878618942008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912560217936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864400745598e-1 6.037273392543e-1 3.832405588607e-1 5.954342618548e-1 4.099116589551e-1 5.612157419700e-1 2.221964263530e-1 5.432503452845e-1 4.819578698073e-2 4.393250934468e-2 2.512186455593e-2 4.086850216458e-2 4.902514779769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005709839622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744099258994e-1 5.186545182447e-1 4.395867219822e-1 7.529262567664e-1 4.352999799796e-1 5.009564464840e-1 1.898477807094e-1 5.285075676920e-1 4.580988674487e-2 3.067905720224e-2 3.009547861432e-3 3.576451220199e-2 5.025763785390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987785478627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646857398894e-1 5.259553596534e-1 4.399164578456e-1 7.322799525761e-1 4.273603637045e-1 5.206454461657e-1 1.888101060040e-1 5.213517006982e-1 5.028426215754e-2 3.348955314235e-2 2.126113722338e-3 3.367756722343e-2 4.720285584436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991349979503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899793120098e-1 5.132913556847e-1 4.444361256204e-1 7.688588625724e-1 4.514199552839e-1 4.969558841770e-1 1.703345125553e-1 4.992812242556e-1 4.645116968170e-2 2.775720095812e-2 2.761464097083e-3 3.324448614443e-2 4.657842646252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001843803969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928663792918e-1 5.109639372198e-1 4.497601326023e-1 7.635080804698e-1 4.488933716669e-1 5.045927343958e-1 1.742965206084e-1 4.965434558918e-1 4.790927432065e-2 3.065940098691e-2 3.351019555063e-3 3.209387535104e-2 4.640562160874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977399144041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784401025836e-1 5.240103212893e-1 4.492987391375e-1 7.312534096063e-1 4.365297875518e-1 5.032299472227e-1 1.730899408729e-1 5.169904937827e-1 4.717495260129e-2 3.297020164192e-2 2.455206056060e-3 3.459710826280e-2 4.735893343253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999202899142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692913269932e-1 5.226151991173e-1 4.514700065720e-1 7.368725359402e-1 4.355386687179e-1 5.109946812080e-1 1.923341688763e-1 5.152705468929e-1 4.926656973811e-2 3.222735000543e-2 3.496469739745e-3 3.194743546207e-2 4.787793987890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.896304068017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.822726606730e-1 6.085000600047e-1 4.006170932845e-1 5.745612522429e-1 3.920799398410e-1 5.497935557714e-1 2.285370214182e-1 5.499210049025e-1 4.843543471272e-2 4.105912246241e-2 2.886460893053e-2 4.354782247750e-2 4.811449129539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992296391786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912780531532e-1 5.145788000790e-1 4.422803127942e-1 7.424542193411e-1 4.387257759621e-1 5.123691883913e-1 1.747679699014e-1 5.094551154422e-1 4.785931039826e-2 3.322211815823e-2 4.296945689434e-3 3.362896052364e-2 4.737962195226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983244734710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691619036992e-1 5.251522294587e-1 4.373348495408e-1 7.323801543852e-1 4.383409992826e-1 5.123492302914e-1 1.844160838519e-1 5.189068683567e-1 4.736083542676e-2 3.163910531921e-2 2.589442238275e-3 3.547396466150e-2 4.813906819819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987201152667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634091349240e-1 5.264459826218e-1 4.424007289325e-1 7.312976346198e-1 4.298625400381e-1 5.151241533143e-1 1.917674890855e-1 5.216805460000e-1 4.811662514316e-2 3.388345556031e-2 2.393544769029e-3 3.341867880378e-2 4.740063885524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001202393097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870982254118e-1 5.155227161265e-1 4.443625636472e-1 7.392817055958e-1 4.388764229507e-1 5.064124222009e-1 1.896722157812e-1 5.101767903505e-1 4.702210491973e-2 3.283083414027e-2 7.529721716636e-3 3.512807446402e-2 4.728859579223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931410241345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.145907610156e-1 5.854941707254e-1 3.936826933372e-1 6.172863907790e-1 4.204252872628e-1 5.557848749111e-1 2.101820714564e-1 5.356781480408e-1 4.793664537427e-2 4.211665075127e-2 2.126799208790e-2 3.818952701256e-2 4.877502859030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003237868625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731849139987e-1 5.192541851677e-1 4.393254212501e-1 7.552679310006e-1 4.380034043604e-1 5.030666038859e-1 1.872444919610e-1 5.235740205207e-1 4.595475853174e-2 3.039458468899e-2 2.730656689193e-3 3.570310914022e-2 4.953378742985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991458293915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657215818782e-1 5.245317344162e-1 4.462368053605e-1 7.433011619313e-1 4.332243183397e-1 5.091926709169e-1 1.867757936700e-1 5.153912824322e-1 4.833420896417e-2 3.383497212106e-2 2.562002417581e-3 3.487528986147e-2 4.747647160624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995501628333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054074047316e-1 5.052622327609e-1 4.548575853719e-1 7.833592039978e-1 4.587524141604e-1 4.865218310456e-1 1.606749699591e-1 4.868464029756e-1 4.577654035187e-2 2.788702551783e-2 2.604737663477e-3 3.102274174316e-2 4.652853805349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987388863244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975280842083e-1 5.106929029666e-1 4.530587398934e-1 7.612163467657e-1 4.510091320665e-1 4.928589531240e-1 1.655916617680e-1 4.969782744593e-1 4.643997598648e-2 3.026848571494e-2 2.772187503776e-3 3.289294228622e-2 4.608117650027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994018374292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782885594204e-1 5.186079299273e-1 4.643116800139e-1 7.541611719601e-1 4.345796761986e-1 4.865551905467e-1 1.783681407581e-1 5.145903691412e-1 4.668415576434e-2 3.204039652818e-2 2.754432884432e-3 3.553106219776e-2 4.754560895128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015334982063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781244493797e-1 5.178912532050e-1 4.729471715581e-1 7.484175039115e-1 4.358949531618e-1 4.799728922813e-1 1.824789376071e-1 5.340272897906e-1 4.596643037598e-2 2.675675582056e-2 3.707552746821e-3 3.833783634033e-2 5.081195588435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998058504717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737599074593e-1 5.203125520286e-1 4.465588001243e-1 7.446621916216e-1 4.576995864330e-1 4.957394740769e-1 1.855130261964e-1 5.084266492365e-1 4.513755373679e-2 3.283796156531e-2 3.486392407954e-3 3.455145618949e-2 4.937295364037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983907042591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840251418975e-1 5.179668903627e-1 4.495029705407e-1 7.441981261256e-1 4.447652103683e-1 5.053426495984e-1 1.719427398971e-1 5.040268337565e-1 4.768667614635e-2 3.198954783998e-2 2.716811977562e-3 3.329367285806e-2 4.644977122188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998757071901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727169660267e-1 5.199332427156e-1 4.440093011354e-1 7.526382278451e-1 4.395476966877e-1 5.074387402035e-1 1.824001430965e-1 5.151059147802e-1 4.764219765087e-2 3.204928167643e-2 1.789188513366e-3 3.527674999820e-2 4.820942157119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996521630752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724363542114e-1 5.214373554193e-1 4.333482054871e-1 7.465175781454e-1 4.444396156474e-1 5.251296433084e-1 1.809123169420e-1 5.065497932791e-1 4.953260641866e-2 3.554231760243e-2 2.010712991594e-3 3.227617750735e-2 4.638895379127e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.849083548901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.020993172674e0 5.010281223422e-1 1.022396144499e0 1.117017400445e0 1.701252806800e0 2.354676802155e-1 1.622189691155e-1 2.899676628032e-2 7.725318032217e-3 1.948859801138e-2 1.480028594733e-2 1.315156710404e-2 4.546717434931e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.257602191467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.917397088133e0 1.151051667446e-2 1.876716819083e0 1.076341039834e0 1.703205271817e0 -1.575623878419e-1 -5.285759099208e-2 -1.305025582442e-1 6.312111558794e-4 3.301848510214e-3 4.604194985295e-3 3.875333099709e-3 9.414052528637e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.252638668980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.897965846553e0 2.340976497580e-2 1.849234853942e0 1.077508377440e0 1.715231316425e0 -1.507583152403e-1 -4.849574468810e-2 -1.260673532270e-1 8.041726343730e-4 3.707625317092e-3 5.252252665667e-3 3.919519173815e-3 9.263530086201e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.241729265377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.749279957186e0 1.085901087868e-1 1.597660710961e0 1.270754417391e0 1.739572291333e0 -8.897574457603e-2 -5.436578608117e-2 -1.069710619873e-1 2.690308285676e-3 8.574154987247e-3 5.959237130215e-3 7.037792025914e-3 1.922879934702e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.226501421709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.964953080771e0 -1.310658700412e-2 1.570281289982e0 1.356671151041e0 1.674493906659e0 -1.197295183087e-1 -8.068051532105e-2 -1.345142374575e-1 5.842454796152e-4 3.100554777624e-3 1.375852848091e-3 2.509276799030e-3 5.629214431287e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242115470711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.950407290639e0 -5.289059312597e-3 1.550335754081e0 1.433683815111e0 1.655745524427e0 -1.223555509763e-1 -9.606011106233e-2 -1.334327887001e-1 6.276802500133e-4 3.517584437662e-3 1.189193305893e-3 3.089865426824e-3 6.562730830567e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987999678847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.242732042915e0 3.884129085911e-1 1.161026044428e0 1.125375782335e0 1.875767862358e0 1.378631098574e-1 7.384822284184e-2 -6.387964587388e-2 4.525873129322e-3 1.681458688135e-2 1.268334947837e-2 9.140595593476e-3 3.688946313350e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.099943716102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.399045420597e0 2.949303159499e-1 1.774695108508e0 1.138043114658e0 1.487335308152e0 -7.510109650621e-2 3.611743673494e-2 6.578273970446e-3 2.656307268970e-3 9.394975206963e-3 1.086539599843e-2 1.208089653777e-2 3.302259026825e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951974027697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171065724213e0 4.261200163342e-1 1.149509339948e0 1.116319004443e0 1.832928144452e0 1.653502595398e-1 8.747543630686e-2 -4.624986852371e-2 5.055633312906e-3 1.724700154652e-2 1.351523190285e-2 9.686408014713e-3 3.951696207483e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.121571025717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.588649417673e0 2.088705650535e-1 1.755902206646e0 1.242375936652e0 1.356879145499e0 -5.704114569225e-2 -2.748989281920e-2 1.580842334708e-2 3.633180323788e-3 7.956735574180e-3 7.615633727313e-3 1.490440691267e-2 3.506412820555e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.019559603639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.279588646950e0 3.637997761092e-1 1.703080154394e0 1.120283131330e0 1.425018647619e0 -3.288760303252e-2 7.026118740022e-2 4.743040976000e-2 2.989141319350e-3 1.110534858078e-2 1.118050519489e-2 1.414752742348e-2 3.562730590597e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990358990807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230212393527e0 3.932505520853e-1 1.666532813425e0 1.135318352514e0 1.351106456552e0 -4.847806373261e-4 6.379595167426e-2 1.011634302319e-1 4.386124166727e-3 1.091408852987e-2 1.501714148321e-2 1.433860651034e-2 4.807860744788e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.088935949882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.411026553450e0 2.954881804732e-1 1.780436652767e0 1.082924917133e0 1.487393220148e0 -6.473536832424e-2 3.786189106250e-2 2.029247643238e-2 2.954431826240e-3 9.144262867555e-3 1.023651390736e-2 1.246792652557e-2 3.444291614351e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981908942625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231373696799e0 3.943998953013e-1 1.728074605464e0 1.100921958470e0 1.328818905272e0 -2.106532974290e-2 8.157151134843e-2 9.182634307890e-2 3.740356706405e-3 1.082491719648e-2 1.185653470783e-2 1.532525136486e-2 4.240296659408e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989438178374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175576539227e0 4.069812501066e-1 1.580242595434e0 1.195843805817e0 1.446612194659e0 1.914395675020e-2 1.023179488496e-1 1.719634377446e-2 3.377956728993e-3 1.146259238113e-2 1.176006787051e-2 1.499040097556e-2 3.932525800206e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004218476116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215374675242e0 3.876567289299e-1 1.300000486560e0 1.167272818764e0 1.763522222951e0 7.841286804193e-2 8.866643270442e-2 -4.195163566915e-2 4.994124685095e-3 1.575578862243e-2 1.137759846368e-2 1.006197938222e-2 3.074387438092e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.119972097283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.357801705032e0 3.043134078392e-1 1.581219710758e0 1.267413112788e0 1.670873635562e0 -6.375617312249e-2 3.937760097756e-2 -7.275618911212e-2 3.046709528267e-3 1.114630845096e-2 9.757841726069e-3 9.211495400108e-3 2.322931455431e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.911290863096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.105901196809e0 4.601661792257e-1 1.610880281012e0 1.125950939116e0 1.265819777606e0 3.556945706262e-2 1.039469386375e-1 1.478101794463e-1 5.185212184878e-3 1.248734401834e-2 1.556446906490e-2 1.615312112921e-2 5.855767783291e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.361820739960e-2" y3="-2.303887694185e-2" z3="7.785451880633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150773837206e0" y3="6.672372282322e-1" z3="9.548256411460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182094137300e0" y3="2.125882435197e0" z3="-5.508184486929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.948315925924e-2" y3="2.859743111807e0" z3="2.438720287859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.586148979992e0" y3="-5.418280630413e-2" z3="2.469243236250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.383875375762e0" y3="7.241234221198e-1" z3="-1.061066769363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267839324827e0" y3="2.148902077070e0" z3="2.142339955964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507869067906e0" y3="2.834787356684e0" z3="2.645048843814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.977735411641e0" y3="-2.811235327539e-2" z3="4.524935738016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.753329793544e0" y3="6.687117728115e-1" z3="2.298332051742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697062851631e0" y3="2.091687888856e0" z3="3.269997368856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929582192480e0" y3="2.805403820353e0" z3="-8.734697162395e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413949662986e0" y3="-2.366652331578e-2" z3="2.581327495132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210891097523e0" y3="6.576475729132e-1" z3="9.813869657423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220181686281e0" y3="2.108530497098e0" z3="-1.004791524690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401733882122e0" y3="2.862467893780e0" z3="3.124272134164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882216702600e0" y3="-6.774591297024e-2" z3="2.324411767998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.706259026630e0" y3="7.442201644481e-1" z3="-1.535956476424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606332627980e0" y3="2.133498282840e0" z3="3.417076248895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828322673129e0" y3="2.810409167671e0" z3="2.168338419332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230609679270e1" y3="-2.725287789981e-2" z3="7.797750567484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107714413069e1" y3="6.543012079235e-1" z3="2.395877743786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105488870210e1" y3="2.095212446387e0" z3="3.732363478329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226366705626e1" y3="2.843553380578e0" z3="3.425958725018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469814837248e1" y3="3.672392667103e-3" z3="6.635508951484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351173427611e1" y3="7.181376262366e-1" z3="9.832678265913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352717853569e1" y3="2.229021496497e0" z3="-1.462618497455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478575809054e1" y3="2.898523309752e0" z3="2.481708705867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727225330910e1" y3="-1.142456390166e-2" z3="-1.247107294997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593292592053e1" y3="7.758104024166e-1" z3="-1.201177679312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600253610523e1" y3="2.178591618634e0" z3="3.331914500225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719898760054e1" y3="2.885346462413e0" z3="2.575762285595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969372494318e1" y3="2.645658893065e-2" z3="6.689502313294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846508221172e1" y3="7.688164561146e-1" z3="1.744986997310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840279397903e1" y3="2.149151862279e0" z3="2.968938892062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966537180686e1" y3="2.822640532122e0" z3="2.404767310373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.579063258137e-2" y3="4.241520551782e0" z3="1.119939115007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200670971098e0" y3="4.973027435892e0" z3="1.150883775354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225420895150e0" y3="6.412466773302e0" z3="1.703304010239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.994838529372e-3" y3="7.120378515836e0" z3="1.714476525218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512232114157e0" y3="4.252654689763e0" z3="1.204990230781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280284237136e0" y3="4.961574670907e0" z3="2.106836639554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244961695458e0" y3="6.400858638999e0" z3="9.063504535678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472765521582e0" y3="7.074275541310e0" z3="2.208105977991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.967562572942e0" y3="4.270255810274e0" z3="1.645663931638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737795104310e0" y3="4.972816836407e0" z3="2.564856349671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715362332949e0" y3="6.396152243166e0" z3="3.215441762226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912301460344e0" y3="7.107593481438e0" z3="2.469846835025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405981441587e0" y3="4.259039631318e0" z3="1.449680245391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198112706665e0" y3="4.969414010483e0" z3="1.637404426264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151481121225e0" y3="6.405199405792e0" z3="1.932679428212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397370463943e0" y3="7.091877380887e0" z3="1.665357906316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844896031362e0" y3="4.213177649207e0" z3="7.639359220958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612395971175e0" y3="4.945213626322e0" z3="2.845535388096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624386817949e0" y3="6.364277289738e0" z3="1.369748459109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855682935004e0" y3="7.039289090378e0" z3="2.275476989640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228138271368e1" y3="4.256653642365e0" z3="2.244722043730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106787880376e1" y3="4.961200959153e0" z3="1.931993510947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105628428998e1" y3="6.383900390228e0" z3="2.684094745557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229044345370e1" y3="7.114382874596e0" z3="2.292570432050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474382543691e1" y3="4.287680828516e0" z3="1.619262868268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352446709233e1" y3="5.003625495413e0" z3="2.101022346993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352712336643e1" y3="6.410973168708e0" z3="1.766752661562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473704643105e1" y3="7.152129217284e0" z3="1.687500605378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718037155759e1" y3="4.300681981527e0" z3="6.832414496265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593425644395e1" y3="5.021533459374e0" z3="4.273404979098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591006014937e1" y3="6.431211545496e0" z3="8.504132802981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712338463268e1" y3="7.197229797810e0" z3="-9.916408868902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970078056342e1" y3="4.242097648380e0" z3="1.855508650645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845752868377e1" y3="4.933446516993e0" z3="1.674695427248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850157865651e1" y3="6.377573540773e0" z3="-1.474570207644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966322503644e1" y3="7.147520181073e0" z3="2.033977463045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.206337704447e-2" y3="8.517203151967e0" z3="2.560287797032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194386839060e0" y3="9.274926906937e0" z3="3.227823288761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238425028035e0" y3="1.068880480383e1" z3="1.876572642362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.765510428117e-2" y3="1.138944787427e1" z3="2.451255343711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529778327233e0" y3="8.471697463073e0" z3="5.498266227013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224151152844e0" y3="9.175931539034e0" z3="-1.441864591197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199180756936e0" y3="1.068113218102e1" z3="-7.422161522688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456091870671e0" y3="1.139546358619e1" z3="1.744641661242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856298502160e0" y3="8.525380638385e0" z3="-8.086370169404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684669693094e0" y3="9.300863810249e0" z3="1.825448663213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681057921968e0" y3="1.070046635117e1" z3="1.803602746229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915627643158e0" y3="1.138040747233e1" z3="1.501512775849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421856848684e0" y3="8.547269463076e0" z3="1.129121252524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148301525905e0" y3="9.312592265513e0" z3="-2.092643845185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138596717707e0" y3="1.070565508718e1" z3="2.036926331327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363701147125e0" y3="1.135508750037e1" z3="2.441724091926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.886521230078e0" y3="8.447732901768e0" z3="-1.428828750835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.674208388458e0" y3="9.250593499171e0" z3="1.725567047897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627302675040e0" y3="1.064697023783e1" z3="1.849865794418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862113007776e0" y3="1.137847097759e1" z3="1.763734633349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232526478339e1" y3="8.503887447021e0" z3="2.790938586763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111788697481e1" y3="9.228031919619e0" z3="4.347956500369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109659474210e1" y3="1.067611539985e1" z3="1.519579834591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229060014506e1" y3="1.138867786382e1" z3="8.911465835381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481053219885e1" y3="8.554199675822e0" z3="2.443225037321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355593297811e1" y3="9.201600133835e0" z3="-2.791220697072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355697228374e1" y3="1.069190070258e1" z3="-1.387929256037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477702814440e1" y3="1.139867415518e1" z3="2.012450381179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721144524624e1" y3="8.568981774664e0" z3="3.104703448230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597790499206e1" y3="9.288620913290e0" z3="3.763473280970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596987255555e1" y3="1.071156544043e1" z3="2.381950225445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720565365442e1" y3="1.139878604152e1" z3="1.202793024225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967281773882e1" y3="8.556185333572e0" z3="2.935723489212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842316784588e1" y3="9.283059808738e0" z3="1.940202719291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843351054423e1" y3="1.070175675704e1" z3="5.563146365890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965606813132e1" y3="1.139452970505e1" z3="3.902906313764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.092285457117e-2" y3="1.277576047816e1" z3="1.843107778846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245727719727e0" y3="1.348889238514e1" z3="9.619665377439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263979764025e0" y3="1.487567302871e1" z3="9.862724420368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.887617688910e-2" y3="1.560874734166e1" z3="-2.193470160708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464219277652e0" y3="1.276708543636e1" z3="1.636944562102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224778886985e0" y3="1.343544890133e1" z3="7.002477268971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251236540913e0" y3="1.486238577441e1" z3="-1.790234801063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478294574447e0" y3="1.558779564697e1" z3="1.926225711313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890505134406e0" y3="1.278750260996e1" z3="7.328175040314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674466393256e0" y3="1.346381011936e1" z3="1.552896718637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681283529729e0" y3="1.485629863223e1" z3="3.224493029279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886476458486e0" y3="1.559158876674e1" z3="3.469717162063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371202286959e0" y3="1.276706934653e1" z3="1.739316778444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138595057139e0" y3="1.348578286524e1" z3="6.589599897659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127178489279e0" y3="1.489971370005e1" z3="2.233955724482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370476080594e0" y3="1.560464286720e1" z3="2.732352345353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853244179266e0" y3="1.277677267705e1" z3="1.566527979407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602809342049e0" y3="1.346391641056e1" z3="2.185855650796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594434480936e0" y3="1.488276306712e1" z3="2.866452574144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847733970954e0" y3="1.556408041227e1" z3="2.106394731650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229645642384e1" y3="1.277959263101e1" z3="6.947569602624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107438995025e1" y3="1.346722512901e1" z3="1.304190879466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108906304659e1" y3="1.487021283452e1" z3="2.904749835171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228224107814e1" y3="1.559864241850e1" z3="2.811404396687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475089827137e1" y3="1.278972189263e1" z3="1.755190684421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351652456558e1" y3="1.349982050422e1" z3="5.976867298214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351757231342e1" y3="1.490337070700e1" z3="2.015635673533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474645448742e1" y3="1.561926084987e1" z3="3.215472593474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720481750981e1" y3="1.279851757501e1" z3="1.203770863633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597151993660e1" y3="1.348854192764e1" z3="1.341107225454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595796426105e1" y3="1.490678642310e1" z3="2.501708946941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720500613137e1" y3="1.560066699078e1" z3="2.435429383083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964680231854e1" y3="1.279667864715e1" z3="9.695157001919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843721325128e1" y3="1.347897967881e1" z3="1.741100089318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843457512356e1" y3="1.486213095331e1" z3="3.027928203673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965097012373e1" y3="1.558893505130e1" z3="3.125419963743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.417162214398e-2" y3="1.705576290821e1" z3="-2.376551961015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254768318990e0" y3="1.775511749882e1" z3="1.671811109391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215368364072e0" y3="1.915820999367e1" z3="8.254040140349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.494773289944e-2" y3="1.984643563115e1" z3="1.803868151278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473057522991e0" y3="1.699779230299e1" z3="1.269725713928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257995673240e0" y3="1.773681926755e1" z3="2.983422625409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275648923656e0" y3="1.913183563120e1" z3="-5.033769851502e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507781888776e0" y3="1.984176594882e1" z3="8.532038716590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925223436365e0" y3="1.701646174439e1" z3="2.126308044923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708717206683e0" y3="1.770565983104e1" z3="9.519999301529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716375171741e0" y3="1.913199218415e1" z3="-2.649533989820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945471356057e0" y3="1.984778629755e1" z3="-3.091068637730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369436755758e0" y3="1.702353798861e1" z3="1.178235603608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136127546263e0" y3="1.773680026426e1" z3="7.831493214990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163742829035e0" y3="1.916299079601e1" z3="3.651648184551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390916127742e0" y3="1.984103865561e1" z3="-1.297666417331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836912266844e0" y3="1.698792183552e1" z3="9.538462639953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608209326334e0" y3="1.771395131834e1" z3="3.338167391882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622649621780e0" y3="1.912552055425e1" z3="-2.941959261664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857580272511e0" y3="1.980827443480e1" z3="8.080864025969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229452058571e1" y3="1.700970749057e1" z3="7.794217716859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105342248070e1" y3="1.771058244987e1" z3="1.482135037869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108038446693e1" y3="1.912156671409e1" z3="-3.624802058447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230086745548e1" y3="1.984259601766e1" z3="-2.801413397622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473437147149e1" y3="1.703445355002e1" z3="2.176293321384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352023988357e1" y3="1.774018931574e1" z3="8.509823235247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353185691595e1" y3="1.916402940070e1" z3="2.767870338803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474443808173e1" y3="1.987112611763e1" z3="-1.812020054989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720700270448e1" y3="1.703070174556e1" z3="1.194881251462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595501216140e1" y3="1.774312374152e1" z3="8.333637197366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599479314211e1" y3="1.918066082896e1" z3="-2.470851333137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722753871875e1" y3="1.983111939061e1" z3="3.852306187661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966121773427e1" y3="1.704906177677e1" z3="2.258364599405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844503371807e1" y3="1.776131939259e1" z3="5.137210425338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845409818219e1" y3="1.917812525389e1" z3="-6.334456314425e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968639468612e1" y3="1.989664600881e1" z3="1.619938958728e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.933806689454e-1" y3="1.620371063470e1" z3="-1.401841965685e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.451087313232e0" y3="1.695368706020e1" z3="-1.832926857851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302088980481e1" y3="1.687986775007e1" z3="-1.823057469741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.995485938364e0" y3="1.441294755491e1" z3="-1.605232642763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.016061444144e1" y3="1.433730902001e1" z3="-1.836240456174e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.701010114190e1" y3="1.410891568085e1" z3="-1.802406151729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.089415549607e0" y3="9.953904872908e0" z3="-1.368733130911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.767172223254e0" y3="9.175758177530e0" z3="-1.429359794467e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.359822257415e1" y3="9.898553929231e0" z3="-1.325243610993e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.699771450777e0" y3="8.464805116799e0" z3="-1.404975139668e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042895741985e1" y3="8.598103237181e0" z3="-1.388511550065e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784291881399e1" y3="6.913660534827e0" z3="-1.307080566402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.805215984988e0" y3="2.568558200363e0" z3="-1.375502290168e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.628406634017e0" y3="2.494770953773e0" z3="-1.347005879780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381247428224e1" y3="2.722825207467e0" z3="-1.368291476762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.624032341451e0" y3="1.284535695532e0" z3="-1.343465334225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.148089818306e0" y3="1.137534576398e0" z3="-1.488978293561e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663069102391e1" y3="4.603613814639e-1" z3="-1.298261440845e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0536,-.023,.0779;-1.1508,.6672,.0955;-1.1821,2.1259,-.0551;.0295,2.8597,.2439;2.5861,-.0542,.2469;1.3839,.7241,-.1061;1.2678,2.1489,.2142;2.5079,2.8348,.2645;4.9777,-.0281,.0452;3.7533,.6687,.2298;3.6971,2.0917,.327;4.9296,2.8054,-.0087;7.4139,-.0237,.0258;6.2109,.6576,.0981;6.2202,2.1085,-.1005;7.4017,2.8625,.3124;9.8822,-.0677,.2324;8.7063,.7442,-.1536;8.6063,2.1335,.3417;9.8283,2.8104,.2168;12.3061,-.0273,.078;11.0771,.6543,.2396;11.0549,2.0952,.3732;12.2637,2.8436,.3426;14.6981,.0037,.0664;13.5117,.7181,.0983;13.5272,2.229,-.1463;14.7858,2.8985,.2482;17.2723,-.0114,-.1247;15.9329,.7758,-.1201;16.0025,2.1786,.3332;17.199,2.8853,.2576;19.6937,.0265,.0669;18.4651,.7688,.1745;18.4028,2.1492,.2969;19.6654,2.8226,.024;.0358,4.2415,.112;-1.2007,4.973,.1151;-1.2254,6.4125,.1703;-.009,7.1204,.1714;2.5122,4.2527,.1205;1.2803,4.9616,.0211;1.245,6.4009,.0906;2.4728,7.0743,.2208;4.9676,4.2703,.1646;3.7378,4.9728,.2565;3.7154,6.3962,.3215;4.9123,7.1076,.247;7.406,4.259,.145;6.1981,4.9694,.1637;6.1515,6.4052,.1933;7.3974,7.0919,.1665;9.8449,4.2132,.0764;8.6124,4.9452,.0285;8.6244,6.3643,.137;9.8557,7.0393,.2275;12.2814,4.2567,.2245;11.0679,4.9612,.1932;11.0563,6.3839,.2684;12.2904,7.1144,.2293;14.7438,4.2877,.1619;13.5245,5.0036,.2101;13.5271,6.411,.1767;14.737,7.1521,.1688;17.1804,4.3007,.0683;15.9343,5.0215,.0427;15.9101,6.4312,.085;17.1234,7.1972,-.0992;19.7008,4.2421,.1856;18.4575,4.9334,.1675;18.5016,6.3776,-.1475;19.6632,7.1475,.2034;-.0221,8.5172,.256;-1.1944,9.2749,.3228;-1.2384,10.6888,.1877;-.0377,11.3894,.2451;2.5298,8.4717,.0055;1.2242,9.1759,-.1442;1.1992,10.6811,-.0742;2.4561,11.3955,.1745;4.8563,8.5254,-.0809;3.6847,9.3009,.1825;3.6811,10.7005,.1804;4.9156,11.3804,.1502;7.4219,8.5473,.1129;6.1483,9.3126,-.2093;6.1386,10.7057,.2037;7.3637,11.3551,.2442;9.8865,8.4477,-.1429;8.6742,9.2506,.1726;8.6273,10.647,.185;9.8621,11.3785,.1764;12.3253,8.5039,.2791;11.1179,9.228,.0435;11.0966,10.6761,.152;12.2906,11.3887,.0891;14.8105,8.5542,.2443;13.5559,9.2016,-.0279;13.557,10.6919,-.1388;14.777,11.3987,.2012;17.2114,8.569,.3105;15.9779,9.2886,.3763;15.9699,10.7116,.2382;17.2057,11.3988,.1203;19.6728,8.5562,.2936;18.4232,9.2831,.194;18.4335,10.7018,.0556;19.6561,11.3945,.039;-.0209,12.7758,.1843;-1.2457,13.4889,.0962;-1.264,14.8757,.0986;-.0289,15.6087,-.2193;2.4642,12.7671,.1637;1.2248,13.4354,.07;1.2512,14.8624,-.0179;2.4783,15.5878,.1926;4.8905,12.7875,.0733;3.6745,13.4638,.1553;3.6813,14.8563,.3224;4.8865,15.5916,.347;7.3712,12.7671,.1739;6.1386,13.4858,.0659;6.1272,14.8997,.2234;7.3705,15.6046,.2732;9.8532,12.7768,.1567;8.6028,13.4639,.2186;8.5944,14.8828,.2866;9.8477,15.5641,.2106;12.2965,12.7796,.0695;11.0744,13.4672,.1304;11.0891,14.8702,.2905;12.2822,15.5986,.2811;14.7509,12.7897,.1755;13.5165,13.4998,.0598;13.5176,14.9034,.2016;14.7465,15.6193,.3215;17.2048,12.7985,.1204;15.9715,13.4885,.1341;15.958,14.9068,.2502;17.205,15.6007,.2435;19.6468,12.7967,.097;18.4372,13.479,.1741;18.4346,14.8621,.3028;19.651,15.5889,.3125;-.0142,17.0558,-.0238;-1.2548,17.7551,.1672;-1.2154,19.1582,.0825;.0349,19.8464,.018;2.4731,16.9978,.127;1.258,17.7368,.0298;1.2756,19.1318,-.005;2.5078,19.8418,.0853;4.9252,17.0165,.2126;3.7087,17.7057,.0952;3.7164,19.132,-.0265;4.9455,19.8478,-.0309;7.3694,17.0235,.1178;6.1361,17.7368,.0783;6.1637,19.163,.0365;7.3909,19.841,-.013;9.8369,16.9879,.0954;8.6082,17.714,.0334;8.6226,19.1255,-.0294;9.8576,19.8083,.0808;12.2945,17.0097,.0779;11.0534,17.7106,.0148;11.0804,19.1216,-.0362;12.3009,19.8426,-.028;14.7344,17.0345,.2176;13.5202,17.7402,.0851;13.5319,19.164,.0277;14.7444,19.8711,-.0181;17.207,17.0307,.1195;15.955,17.7431,.0833;15.9948,19.1807,-.0247;17.2275,19.8311,.0385;19.6612,17.0491,.2258;18.445,17.7613,.0514;18.4541,19.1781,-.0063;19.6864,19.8966,.0162;-.1934,16.2037,-1.4018;6.4511,16.9537,-1.8329;13.0209,16.8799,-1.8231;1.9955,14.4129,-1.6052;10.1606,14.3373,-1.8362;17.0101,14.1089,-1.8024;1.0894,9.9539,-1.3687;6.7672,9.1758,-1.4294;13.5982,9.8986,-1.3252;3.6998,8.4648,-1.405;10.429,8.5981,-1.3885;17.8429,6.9137,-1.3071;-1.8052,2.5686,-1.3755;5.6284,2.4948,-1.347;13.8125,2.7228,-1.3683;1.624,1.2845,-1.3435;9.1481,1.1375,-1.489;16.6307,.4604,-1.2983;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="38">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.361820739960e-2" y3="-2.303887694185e-2" z3="7.785451880633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150773837206e0" y3="6.672372282322e-1" z3="9.548256411460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182094137300e0" y3="2.125882435197e0" z3="-5.508184486929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.948315925924e-2" y3="2.859743111807e0" z3="2.438720287859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.586148979992e0" y3="-5.418280630413e-2" z3="2.469243236250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.383875375762e0" y3="7.241234221198e-1" z3="-1.061066769363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267839324827e0" y3="2.148902077070e0" z3="2.142339955964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507869067906e0" y3="2.834787356684e0" z3="2.645048843814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.977735411641e0" y3="-2.811235327539e-2" z3="4.524935738016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.753329793544e0" y3="6.687117728115e-1" z3="2.298332051742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697062851631e0" y3="2.091687888856e0" z3="3.269997368856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929582192480e0" y3="2.805403820353e0" z3="-8.734697162395e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413949662986e0" y3="-2.366652331578e-2" z3="2.581327495132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210891097523e0" y3="6.576475729132e-1" z3="9.813869657423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220181686281e0" y3="2.108530497098e0" z3="-1.004791524690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401733882122e0" y3="2.862467893780e0" z3="3.124272134164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882216702600e0" y3="-6.774591297024e-2" z3="2.324411767998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.706259026630e0" y3="7.442201644481e-1" z3="-1.535956476424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606332627980e0" y3="2.133498282840e0" z3="3.417076248895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828322673129e0" y3="2.810409167671e0" z3="2.168338419332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230609679270e1" y3="-2.725287789981e-2" z3="7.797750567484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107714413069e1" y3="6.543012079235e-1" z3="2.395877743786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105488870210e1" y3="2.095212446387e0" z3="3.732363478329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226366705626e1" y3="2.843553380578e0" z3="3.425958725018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469814837248e1" y3="3.672392667103e-3" z3="6.635508951484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351173427611e1" y3="7.181376262366e-1" z3="9.832678265913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352717853569e1" y3="2.229021496497e0" z3="-1.462618497455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478575809054e1" y3="2.898523309752e0" z3="2.481708705867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.727225330910e1" y3="-1.142456390166e-2" z3="-1.247107294997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593292592053e1" y3="7.758104024166e-1" z3="-1.201177679312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600253610523e1" y3="2.178591618634e0" z3="3.331914500225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719898760054e1" y3="2.885346462413e0" z3="2.575762285595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969372494318e1" y3="2.645658893065e-2" z3="6.689502313294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846508221172e1" y3="7.688164561146e-1" z3="1.744986997310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840279397903e1" y3="2.149151862279e0" z3="2.968938892062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966537180686e1" y3="2.822640532122e0" z3="2.404767310373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.579063258137e-2" y3="4.241520551782e0" z3="1.119939115007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200670971098e0" y3="4.973027435892e0" z3="1.150883775354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225420895150e0" y3="6.412466773302e0" z3="1.703304010239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.994838529372e-3" y3="7.120378515836e0" z3="1.714476525218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512232114157e0" y3="4.252654689763e0" z3="1.204990230781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280284237136e0" y3="4.961574670907e0" z3="2.106836639554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244961695458e0" y3="6.400858638999e0" z3="9.063504535678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472765521582e0" y3="7.074275541310e0" z3="2.208105977991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.967562572942e0" y3="4.270255810274e0" z3="1.645663931638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737795104310e0" y3="4.972816836407e0" z3="2.564856349671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715362332949e0" y3="6.396152243166e0" z3="3.215441762226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912301460344e0" y3="7.107593481438e0" z3="2.469846835025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405981441587e0" y3="4.259039631318e0" z3="1.449680245391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198112706665e0" y3="4.969414010483e0" z3="1.637404426264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151481121225e0" y3="6.405199405792e0" z3="1.932679428212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397370463943e0" y3="7.091877380887e0" z3="1.665357906316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844896031362e0" y3="4.213177649207e0" z3="7.639359220958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612395971175e0" y3="4.945213626322e0" z3="2.845535388096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624386817949e0" y3="6.364277289738e0" z3="1.369748459109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855682935004e0" y3="7.039289090378e0" z3="2.275476989640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228138271368e1" y3="4.256653642365e0" z3="2.244722043730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106787880376e1" y3="4.961200959153e0" z3="1.931993510947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105628428998e1" y3="6.383900390228e0" z3="2.684094745557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229044345370e1" y3="7.114382874596e0" z3="2.292570432050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474382543691e1" y3="4.287680828516e0" z3="1.619262868268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352446709233e1" y3="5.003625495413e0" z3="2.101022346993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352712336643e1" y3="6.410973168708e0" z3="1.766752661562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473704643105e1" y3="7.152129217284e0" z3="1.687500605378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718037155759e1" y3="4.300681981527e0" z3="6.832414496265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593425644395e1" y3="5.021533459374e0" z3="4.273404979098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591006014937e1" y3="6.431211545496e0" z3="8.504132802981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712338463268e1" y3="7.197229797810e0" z3="-9.916408868902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970078056342e1" y3="4.242097648380e0" z3="1.855508650645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845752868377e1" y3="4.933446516993e0" z3="1.674695427248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850157865651e1" y3="6.377573540773e0" z3="-1.474570207644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966322503644e1" y3="7.147520181073e0" z3="2.033977463045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.206337704447e-2" y3="8.517203151967e0" z3="2.560287797032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194386839060e0" y3="9.274926906937e0" z3="3.227823288761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238425028035e0" y3="1.068880480383e1" z3="1.876572642362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.765510428117e-2" y3="1.138944787427e1" z3="2.451255343711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529778327233e0" y3="8.471697463073e0" z3="5.498266227013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224151152844e0" y3="9.175931539034e0" z3="-1.441864591197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199180756936e0" y3="1.068113218102e1" z3="-7.422161522688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456091870671e0" y3="1.139546358619e1" z3="1.744641661242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856298502160e0" y3="8.525380638385e0" z3="-8.086370169404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684669693094e0" y3="9.300863810249e0" z3="1.825448663213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681057921968e0" y3="1.070046635117e1" z3="1.803602746229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915627643158e0" y3="1.138040747233e1" z3="1.501512775849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421856848684e0" y3="8.547269463076e0" z3="1.129121252524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148301525905e0" y3="9.312592265513e0" z3="-2.092643845185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138596717707e0" y3="1.070565508718e1" z3="2.036926331327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363701147125e0" y3="1.135508750037e1" z3="2.441724091926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.886521230078e0" y3="8.447732901768e0" z3="-1.428828750835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.674208388458e0" y3="9.250593499171e0" z3="1.725567047897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627302675040e0" y3="1.064697023783e1" z3="1.849865794418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862113007776e0" y3="1.137847097759e1" z3="1.763734633349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232526478339e1" y3="8.503887447021e0" z3="2.790938586763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111788697481e1" y3="9.228031919619e0" z3="4.347956500369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109659474210e1" y3="1.067611539985e1" z3="1.519579834591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229060014506e1" y3="1.138867786382e1" z3="8.911465835381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481053219885e1" y3="8.554199675822e0" z3="2.443225037321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355593297811e1" y3="9.201600133835e0" z3="-2.791220697072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355697228374e1" y3="1.069190070258e1" z3="-1.387929256037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477702814440e1" y3="1.139867415518e1" z3="2.012450381179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721144524624e1" y3="8.568981774664e0" z3="3.104703448230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597790499206e1" y3="9.288620913290e0" z3="3.763473280970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596987255555e1" y3="1.071156544043e1" z3="2.381950225445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720565365442e1" y3="1.139878604152e1" z3="1.202793024225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967281773882e1" y3="8.556185333572e0" z3="2.935723489212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842316784588e1" y3="9.283059808738e0" z3="1.940202719291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843351054423e1" y3="1.070175675704e1" z3="5.563146365890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965606813132e1" y3="1.139452970505e1" z3="3.902906313764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.092285457117e-2" y3="1.277576047816e1" z3="1.843107778846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.245727719727e0" y3="1.348889238514e1" z3="9.619665377439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.263979764025e0" y3="1.487567302871e1" z3="9.862724420368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.887617688910e-2" y3="1.560874734166e1" z3="-2.193470160708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464219277652e0" y3="1.276708543636e1" z3="1.636944562102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224778886985e0" y3="1.343544890133e1" z3="7.002477268971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251236540913e0" y3="1.486238577441e1" z3="-1.790234801063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478294574447e0" y3="1.558779564697e1" z3="1.926225711313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.890505134406e0" y3="1.278750260996e1" z3="7.328175040314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674466393256e0" y3="1.346381011936e1" z3="1.552896718637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681283529729e0" y3="1.485629863223e1" z3="3.224493029279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.886476458486e0" y3="1.559158876674e1" z3="3.469717162063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371202286959e0" y3="1.276706934653e1" z3="1.739316778444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138595057139e0" y3="1.348578286524e1" z3="6.589599897659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127178489279e0" y3="1.489971370005e1" z3="2.233955724482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370476080594e0" y3="1.560464286720e1" z3="2.732352345353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853244179266e0" y3="1.277677267705e1" z3="1.566527979407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602809342049e0" y3="1.346391641056e1" z3="2.185855650796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594434480936e0" y3="1.488276306712e1" z3="2.866452574144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847733970954e0" y3="1.556408041227e1" z3="2.106394731650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229645642384e1" y3="1.277959263101e1" z3="6.947569602624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107438995025e1" y3="1.346722512901e1" z3="1.304190879466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108906304659e1" y3="1.487021283452e1" z3="2.904749835171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228224107814e1" y3="1.559864241850e1" z3="2.811404396687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475089827137e1" y3="1.278972189263e1" z3="1.755190684421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351652456558e1" y3="1.349982050422e1" z3="5.976867298214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351757231342e1" y3="1.490337070700e1" z3="2.015635673533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474645448742e1" y3="1.561926084987e1" z3="3.215472593474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720481750981e1" y3="1.279851757501e1" z3="1.203770863633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597151993660e1" y3="1.348854192764e1" z3="1.341107225454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595796426105e1" y3="1.490678642310e1" z3="2.501708946941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720500613137e1" y3="1.560066699078e1" z3="2.435429383083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964680231854e1" y3="1.279667864715e1" z3="9.695157001919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843721325128e1" y3="1.347897967881e1" z3="1.741100089318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843457512356e1" y3="1.486213095331e1" z3="3.027928203673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965097012373e1" y3="1.558893505130e1" z3="3.125419963743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.417162214398e-2" y3="1.705576290821e1" z3="-2.376551961015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254768318990e0" y3="1.775511749882e1" z3="1.671811109391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215368364072e0" y3="1.915820999367e1" z3="8.254040140349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.494773289944e-2" y3="1.984643563115e1" z3="1.803868151278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473057522991e0" y3="1.699779230299e1" z3="1.269725713928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257995673240e0" y3="1.773681926755e1" z3="2.983422625409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275648923656e0" y3="1.913183563120e1" z3="-5.033769851502e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507781888776e0" y3="1.984176594882e1" z3="8.532038716590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925223436365e0" y3="1.701646174439e1" z3="2.126308044923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708717206683e0" y3="1.770565983104e1" z3="9.519999301529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716375171741e0" y3="1.913199218415e1" z3="-2.649533989820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945471356057e0" y3="1.984778629755e1" z3="-3.091068637730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369436755758e0" y3="1.702353798861e1" z3="1.178235603608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136127546263e0" y3="1.773680026426e1" z3="7.831493214990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163742829035e0" y3="1.916299079601e1" z3="3.651648184551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390916127742e0" y3="1.984103865561e1" z3="-1.297666417331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836912266844e0" y3="1.698792183552e1" z3="9.538462639953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608209326334e0" y3="1.771395131834e1" z3="3.338167391882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622649621780e0" y3="1.912552055425e1" z3="-2.941959261664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857580272511e0" y3="1.980827443480e1" z3="8.080864025969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229452058571e1" y3="1.700970749057e1" z3="7.794217716859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105342248070e1" y3="1.771058244987e1" z3="1.482135037869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108038446693e1" y3="1.912156671409e1" z3="-3.624802058447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230086745548e1" y3="1.984259601766e1" z3="-2.801413397622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473437147149e1" y3="1.703445355002e1" z3="2.176293321384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352023988357e1" y3="1.774018931574e1" z3="8.509823235247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353185691595e1" y3="1.916402940070e1" z3="2.767870338803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474443808173e1" y3="1.987112611763e1" z3="-1.812020054989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720700270448e1" y3="1.703070174556e1" z3="1.194881251462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595501216140e1" y3="1.774312374152e1" z3="8.333637197366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599479314211e1" y3="1.918066082896e1" z3="-2.470851333137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722753871875e1" y3="1.983111939061e1" z3="3.852306187661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966121773427e1" y3="1.704906177677e1" z3="2.258364599405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844503371807e1" y3="1.776131939259e1" z3="5.137210425338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845409818219e1" y3="1.917812525389e1" z3="-6.334456314425e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968639468612e1" y3="1.989664600881e1" z3="1.619938958728e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.933806689454e-1" y3="1.620371063470e1" z3="-1.401841965685e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.451087313232e0" y3="1.695368706020e1" z3="-1.832926857851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302088980481e1" y3="1.687986775007e1" z3="-1.823057469741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.995485938364e0" y3="1.441294755491e1" z3="-1.605232642763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.016061444144e1" y3="1.433730902001e1" z3="-1.836240456174e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.701010114190e1" y3="1.410891568085e1" z3="-1.802406151729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.089415549607e0" y3="9.953904872908e0" z3="-1.368733130911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.767172223254e0" y3="9.175758177530e0" z3="-1.429359794467e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.359822257415e1" y3="9.898553929231e0" z3="-1.325243610993e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.699771450777e0" y3="8.464805116799e0" z3="-1.404975139668e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042895741985e1" y3="8.598103237181e0" z3="-1.388511550065e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784291881399e1" y3="6.913660534827e0" z3="-1.307080566402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.805215984988e0" y3="2.568558200363e0" z3="-1.375502290168e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.628406634017e0" y3="2.494770953773e0" z3="-1.347005879780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381247428224e1" y3="2.722825207467e0" z3="-1.368291476762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.624032341451e0" y3="1.284535695532e0" z3="-1.343465334225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.148089818306e0" y3="1.137534576398e0" z3="-1.488978293561e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663069102391e1" y3="4.603613814639e-1" z3="-1.298261440845e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0536,-.023,.0779;-1.1508,.6672,.0955;-1.1821,2.1259,-.0551;.0295,2.8597,.2439;2.5861,-.0542,.2469;1.3839,.7241,-.1061;1.2678,2.1489,.2142;2.5079,2.8348,.2645;4.9777,-.0281,.0452;3.7533,.6687,.2298;3.6971,2.0917,.327;4.9296,2.8054,-.0087;7.4139,-.0237,.0258;6.2109,.6576,.0981;6.2202,2.1085,-.1005;7.4017,2.8625,.3124;9.8822,-.0677,.2324;8.7063,.7442,-.1536;8.6063,2.1335,.3417;9.8283,2.8104,.2168;12.3061,-.0273,.078;11.0771,.6543,.2396;11.0549,2.0952,.3732;12.2637,2.8436,.3426;14.6981,.0037,.0664;13.5117,.7181,.0983;13.5272,2.229,-.1463;14.7858,2.8985,.2482;17.2723,-.0114,-.1247;15.9329,.7758,-.1201;16.0025,2.1786,.3332;17.199,2.8853,.2576;19.6937,.0265,.0669;18.4651,.7688,.1745;18.4028,2.1492,.2969;19.6654,2.8226,.024;.0358,4.2415,.112;-1.2007,4.973,.1151;-1.2254,6.4125,.1703;-.009,7.1204,.1714;2.5122,4.2527,.1205;1.2803,4.9616,.0211;1.245,6.4009,.0906;2.4728,7.0743,.2208;4.9676,4.2703,.1646;3.7378,4.9728,.2565;3.7154,6.3962,.3215;4.9123,7.1076,.247;7.406,4.259,.145;6.1981,4.9694,.1637;6.1515,6.4052,.1933;7.3974,7.0919,.1665;9.8449,4.2132,.0764;8.6124,4.9452,.0285;8.6244,6.3643,.137;9.8557,7.0393,.2275;12.2814,4.2567,.2245;11.0679,4.9612,.1932;11.0563,6.3839,.2684;12.2904,7.1144,.2293;14.7438,4.2877,.1619;13.5245,5.0036,.2101;13.5271,6.411,.1767;14.737,7.1521,.1688;17.1804,4.3007,.0683;15.9343,5.0215,.0427;15.9101,6.4312,.085;17.1234,7.1972,-.0992;19.7008,4.2421,.1856;18.4575,4.9334,.1675;18.5016,6.3776,-.1475;19.6632,7.1475,.2034;-.0221,8.5172,.256;-1.1944,9.2749,.3228;-1.2384,10.6888,.1877;-.0377,11.3894,.2451;2.5298,8.4717,.0055;1.2242,9.1759,-.1442;1.1992,10.6811,-.0742;2.4561,11.3955,.1745;4.8563,8.5254,-.0809;3.6847,9.3009,.1825;3.6811,10.7005,.1804;4.9156,11.3804,.1502;7.4219,8.5473,.1129;6.1483,9.3126,-.2093;6.1386,10.7057,.2037;7.3637,11.3551,.2442;9.8865,8.4477,-.1429;8.6742,9.2506,.1726;8.6273,10.647,.185;9.8621,11.3785,.1764;12.3253,8.5039,.2791;11.1179,9.228,.0435;11.0966,10.6761,.152;12.2906,11.3887,.0891;14.8105,8.5542,.2443;13.5559,9.2016,-.0279;13.557,10.6919,-.1388;14.777,11.3987,.2012;17.2114,8.569,.3105;15.9779,9.2886,.3763;15.9699,10.7116,.2382;17.2057,11.3988,.1203;19.6728,8.5562,.2936;18.4232,9.2831,.194;18.4335,10.7018,.0556;19.6561,11.3945,.039;-.0209,12.7758,.1843;-1.2457,13.4889,.0962;-1.264,14.8757,.0986;-.0289,15.6087,-.2193;2.4642,12.7671,.1637;1.2248,13.4354,.07;1.2512,14.8624,-.0179;2.4783,15.5878,.1926;4.8905,12.7875,.0733;3.6745,13.4638,.1553;3.6813,14.8563,.3224;4.8865,15.5916,.347;7.3712,12.7671,.1739;6.1386,13.4858,.0659;6.1272,14.8997,.2234;7.3705,15.6046,.2732;9.8532,12.7768,.1567;8.6028,13.4639,.2186;8.5944,14.8828,.2866;9.8477,15.5641,.2106;12.2965,12.7796,.0695;11.0744,13.4672,.1304;11.0891,14.8702,.2905;12.2822,15.5986,.2811;14.7509,12.7897,.1755;13.5165,13.4998,.0598;13.5176,14.9034,.2016;14.7465,15.6193,.3215;17.2048,12.7985,.1204;15.9715,13.4885,.1341;15.958,14.9068,.2502;17.205,15.6007,.2435;19.6468,12.7967,.097;18.4372,13.479,.1741;18.4346,14.8621,.3028;19.651,15.5889,.3125;-.0142,17.0558,-.0238;-1.2548,17.7551,.1672;-1.2154,19.1582,.0825;.0349,19.8464,.018;2.4731,16.9978,.127;1.258,17.7368,.0298;1.2756,19.1318,-.005;2.5078,19.8418,.0853;4.9252,17.0165,.2126;3.7087,17.7057,.0952;3.7164,19.132,-.0265;4.9455,19.8478,-.0309;7.3694,17.0235,.1178;6.1361,17.7368,.0783;6.1637,19.163,.0365;7.3909,19.841,-.013;9.8369,16.9879,.0954;8.6082,17.714,.0334;8.6226,19.1255,-.0294;9.8576,19.8083,.0808;12.2945,17.0097,.0779;11.0534,17.7106,.0148;11.0804,19.1216,-.0362;12.3009,19.8426,-.028;14.7344,17.0345,.2176;13.5202,17.7402,.0851;13.5319,19.164,.0277;14.7444,19.8711,-.0181;17.207,17.0307,.1195;15.955,17.7431,.0833;15.9948,19.1807,-.0247;17.2275,19.8311,.0385;19.6612,17.0491,.2258;18.445,17.7613,.0514;18.4541,19.1781,-.0063;19.6864,19.8966,.0162;-.1934,16.2037,-1.4018;6.4511,16.9537,-1.8329;13.0209,16.8799,-1.8231;1.9955,14.4129,-1.6052;10.1606,14.3373,-1.8362;17.0101,14.1089,-1.8024;1.0894,9.9539,-1.3687;6.7672,9.1758,-1.4294;13.5982,9.8986,-1.3252;3.6998,8.4648,-1.405;10.429,8.5981,-1.3885;17.8429,6.9137,-1.3071;-1.8052,2.5686,-1.3755;5.6284,2.4948,-1.347;13.8125,2.7228,-1.3683;1.624,1.2845,-1.3435;9.1481,1.1375,-1.489;16.6307,.4604,-1.2983;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.4108874</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.6766818</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3980776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37832.8360540</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35638.3610482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0476739</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.4665089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.6738284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0792357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.6436237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.5447860</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4516274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.7346742</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3332235</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3946686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3801810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.1750293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4442516</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3904940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4176512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1350376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.1138502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.4454464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1833382</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.3118197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35808.9782921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3146482</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.3027786</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.4258970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3008725</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.1243858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.2326775</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2409818</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.9249568</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7190100</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2284023</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2949186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.8655207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3716317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0150747</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.9791392</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3823205</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9346497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.5799032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3247534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.6766631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.5672609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3652081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0512713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.5609959</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.4020106</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.3647037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3727627</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9963890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6816802</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4242328</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.3789756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.0550146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2421007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8846230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5804086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3605475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.1754575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1492496</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2934045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9889076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9843906</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3744353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8222120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.4720270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3656014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7779061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.7307100</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3457402</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8616389</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.6108122</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3810440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7701538</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2805481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3551220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.2230512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.1149801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3436480</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8491323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.6191687</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3509376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8243811</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.7785414</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3617471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8226881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.1313587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3278005</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7877221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.8892851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3920430</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7453861</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0057476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3687831</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7452942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0758874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3687278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7634509</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.0975598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3684811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8186875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2757499</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3586299</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0842514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2488450</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3508252</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9556394</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2476981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3042340</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7379457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2955574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3678347</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7383340</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5845069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3680198</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7449080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.5092294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3643372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7470400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2459949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3635208</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7605337</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6549567</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3569274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8660449</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7196924</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3645293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7576826</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6450227</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3529676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7382028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.5594015</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3716112</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7343416</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9241816</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3518895</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7409962</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7114942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3627206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7334306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7302308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3658567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7332881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7788288</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3664019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8503545</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8201786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3500390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7426457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7943065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3707517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7362527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7704157</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3576747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7334779</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8129478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3646764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7310125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8230633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3614425</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7362822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7818150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3601640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7344878</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8284835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3622279</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7869987</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8558064</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3518440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7358217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8718736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3619230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7372636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8800953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3748956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="61">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7297173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8643577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3602640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="62">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7318290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8603642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3622323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="63">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7301402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8440611</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3629107</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="64">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7310293</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8545382</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3628511</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="65">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7387030</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8485490</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="66">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7327916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8886736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3635924</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="67">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7304502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8823514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3715968</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="68">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7264493</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8871844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3630591</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="69">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7306961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.9140623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3647504</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="70">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7262955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8721617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3616314</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="71">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7279354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8840344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3687561</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="72">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7217717</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8918769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3627350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="73">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7333492</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8988480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3599142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="74">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7258882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8904244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3635162</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="75">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7247064</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8923592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3637436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="76">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7264089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8951388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3626721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="77">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7262626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8905020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3666325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="78">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7251096</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8909308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3635766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="79">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7222038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8912935</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3668803</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="80">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7249433</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8954383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3638293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="81">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7248792</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8912576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3639777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="82">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7250272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8902949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3646342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="83">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7248559</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8894386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642392</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="84">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7242542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8890580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3635042</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="85">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7246498</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8893759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3647279</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="86">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7249656</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8876732</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3639225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="87">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7242876</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8879810</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3645743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="88">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8877985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3643953</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="89">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8876659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642277</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="90">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244369</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8871584</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642604</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="91">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244828</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8868930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3644453</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="92">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243543</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8863982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3640239</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="93">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243824</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8859000</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3643657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="94">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7246726</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8859593</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3640759</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="95">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7245521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8843418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="96">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243760</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8852517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642448</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="97">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243560</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8845699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642692</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="98">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244282</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8844407</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3641060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="99">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8842871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3644342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="100">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8841938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3641980</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="101">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243432</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8839665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="102">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8836617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642089</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="103">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7245557</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8839614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="104">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7245538</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8835696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="105">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8832690</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3643378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="106">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8829528</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3641086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="107">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8833134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="108">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244749</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8831376</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="109">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8828776</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="110">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243465</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8827756</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642248</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="111">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8826693</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642792</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="112">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244480</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8827064</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3641882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="113">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244568</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8823098</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3643253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="114">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8826986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642002</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="115">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243932</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8823646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="116">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244278</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8823358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642096</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="117">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8821363</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="118">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8821953</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="119">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244331</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8821124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="120">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8819159</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="121">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8820807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642815</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="122">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244747</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8819434</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642555</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="123">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244415</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8818694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="124">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8816724</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="125">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243911</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8817129</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642757</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="126">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244518</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8818190</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="127">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244294</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8816296</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="128">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244401</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8815539</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="129">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7243972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8814752</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="130">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8815789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642256</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="131">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8814034</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642622</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="132">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244526</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8815075</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="133">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244059</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8814727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642727</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="134">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8814179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="135">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8812896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="136">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244197</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8813112</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642520</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="137">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244231</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8813355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="138">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244348</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8812385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="139">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8812516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642655</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="140">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8813038</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="141">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7244359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8812160</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3642556</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.724832</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">9.428241924363e-1 5.131947033061e-2 -7.228819123283e-1 -9.814690795137e-1 5.597755008169e-1 -2.046238457714e-1 9.238265732686e-1 -5.152274962667e-1 -8.875577156901e-1 7.648790267298e-1 -3.839228039257e-1 -7.597331979746e-1 -1.513587764096e0 4.648384248152e-1 -3.297270588097e-2 -1.966817383703e0 -1.618692985874e0 9.516415552491e-1 -6.143093075981e-2 4.188323536412e-2 -7.169903327325e-1 1.098387391233e0 4.100892615394e-1 5.777513550981e-1 -2.907851007138e-2 9.583402266244e-1 7.476074183861e-1 7.668761485950e-1 4.404704035626e-1 2.673122113409e-1 5.967567775487e-1 6.090542682516e-1 -1.272656054734e0 -4.522301495358e-1 1.192826843871e0 -6.123664062789e-1 3.141135513204e-1 4.850934172984e-1 -7.747173599516e-1 1.364795022077e-1 -1.500018585506e-1 -5.322839266555e-1 3.157078407055e-1 -2.338646390066e-2 7.527757360759e-1 1.045359196599e0 -1.343457127793e0 -9.608310076711e-1 1.215705582344e-1 9.621372339369e-1 -5.200497746276e-1 
-6.800808742702e-1 -4.053432776401e-1 -7.554241814868e-1 -9.039550400598e-1 5.247359228613e-1 -6.820150156425e-1 1.199371000083e0 7.948879937103e-1 1.087199595804e0 -2.087277830338e-1 1.055917852995e0 5.140268893685e-1 1.470200067417e-1 2.065600300794e-1 4.374852073631e-1 1.201547427772e0 9.721609493313e-1 -7.548422378611e-1 -8.697280943596e-1 -2.635716720306e-2 -6.715963667405e-1 3.151067746795e-1 9.644503328501e-1 -5.274526215668e-1 2.763114940601e-1 -8.877288976526e-2 -7.510691600912e-1 -1.092818861383e0 -1.702669214857e0 2.442134990415e0 -5.403431926814e-3 -1.456683826901e0 -2.294371404587e-1 -8.568306427767e-1 1.208606367011e0 6.170720277133e-1 6.098691999571e-1 -3.178672167885e-1 1.266555924294e0 -9.825635811195e-1 -1.528015517999e-1 -1.278777199204e0 -5.757171508610e-1 -2.911545277388e-1 1.409034125278e-1 6.782409589679e-1 9.258899599933e-1 5.875822699730e-1 3.412921118610e-1 -7.524442765540e-1 -1.385970429629e-1 1.209851381477e0 -6.581414987128e-1 -1.013153684180e0 -7.077773630740e-1 
3.688707417916e-1 -1.026398337391e0 2.300614773028e-1 7.187099036137e-1 8.726363142068e-3 -6.005416719849e-1 -1.979988569845e-1 2.402439630329e-1 -2.810764649404e-1 -2.785727630877e-1 4.542082161893e-1 1.768985836813e-1 -2.472057285110e-1 3.341695382892e-1 -3.125254429820e-1 4.817636768235e-1 6.991635646100e-1 -1.412988930890e-1 4.642032369688e-1 7.786320874224e-1 4.519336321557e-1 -8.739869746817e-1 2.102574447897e-1 -2.278556686057e-1 -3.758796245703e-1 3.477499224513e-1 -2.452272695364e-1 1.170180031553e-1 4.601363663232e-1 3.770288200693e-1 -2.444655066264e-1 -1.708622754803e-1 -1.902646069271e-1 -9.645586552836e-1 -1.701701713365e-1 1.119061911248e0 -1.027556517850e-1 -5.032692361031e-2 1.960278557083e-1 -4.587202660943e-1 1.026118906160e-1 -2.089438712959e0 5.523424954881e-1 1.013268712192e-1 4.623712041762e-1 2.040327757837e-1 5.927137807253e-2 2.364099789472e-2 5.537755362034e-1 -3.196990682235e-1 3.244986789040e-2 1.094713145965e0 7.495278751355e-1 1.176116376189e0 7.214232976595e-2 
9.384808187276e-1 -8.429994393298e-1 -2.793922803652e-2 -3.459982697760e-3 -5.321977082242e-1 2.366828291935e-1 -1.289261593791e-1 -2.715215812757e-1 2.954857664825e-1 7.687630195250e-1 -2.564316423173e-1 -6.777190243476e-1 7.815991312529e-2 4.023908328239e-1 -8.810390845712e-1 -3.701886403832e-1 3.197233437348e-1 2.653772104227e-1 7.486665651765e-1 -9.076753795169e-2 2.155648821570e0 6.197889334438e-1 -2.479109305789e-1 -3.716414529350e-1 -3.430359466903e-1 -6.166821137557e-1 -2.919704134408e-1 1.946178078433e-1 1.984539157136e-2 -4.731669011760e-1 7.465993443903e-1 1.417520600180e0 3.246471873610e-1 9.990615557928e-1 1.138304033884e0 -8.382064265734e-2 3.033861225436e-1 1.266326514446e0 -6.172147704664e-1 -2.721118392410e-1 1.308630239858e0 -1.140604289196e0 1.528983522232e-1 -3.802813894095e-1 2.003474753801e0 3.463546728688e-1 -8.381816358203e-1 7.949169250342e-1 -1.389810472530e0 -1.302284330245e0 5.142232471472e-1 4.536068949433e-1 1.540889103099e0 -2.812274528494e-1 4.697353984571e-2 9.415649605477e-1 
-3.178872028021e-1 -5.973977825474e-1 -1.432459689881e0 -9.730990929596e-1 -5.035656408788e-1 -5.511098521240e-2 -3.503925292240e-1 2.667499947846e-1 4.288064155670e-1 -1.200395060518e-1 -7.315273049904e-1 -1.023689735509e0 4.004620160302e-1 -2.389025332739e-1 -1.207904135635e-1 8.990204036456e-1 -3.339971768792e-1 5.941551202185e-1 -4.784110845966e-1 1.909291094840e-2 2.884616833807e-1 -1.151851995035e0 -5.990037506737e-1 3.624599812695e-1 -8.036102827284e-1 -2.042576163854e-1 -1.770283922306e-1 -3.412868525217e-1 -5.373277172246e-2 -4.446028190854e-1 -1.618528854163e-1 2.379767873858e-1 -3.806785240860e-2 4.255398902661e-1 1.718758364468e-1 -7.687619914891e-1 -6.219137546453e-1 -1.142326541547e0 4.028536891698e-2 -1.449794386232e0 3.633996515044e-1 -2.894685021583e-1 -1.190247625784e-1 -4.954697802711e-2 5.664146037152e-1 1.676990743662e-1 -4.477287245717e-1 -1.434665254428e0 8.674297102017e-1 2.196402357046e0 -1.276499746021e0 4.811277931208e-1 -3.313215189255e-1 3.772453773225e-1 -5.381371406843e-1 
4.022284077630e-1 -2.173702802748e-1 -4.765210094168e-1 -1.550260689780e-1 -1.866671683751e-1 -4.553522392147e-1 -1.051441048582e0 -7.923615305049e-3 -1.613884208565e-1 -7.857131500778e-1 -3.389293361801e-1 -2.063341536286e-1 -5.494242665413e-1 -4.352700119708e-2 -7.409840506317e-1 -2.956338416664e-1 -1.098241500468e0 -3.138993429887e-1 1.349838068429e-1 5.138688033862e-2 4.324026020340e-1 1.416792749556e-1 -4.432369648624e-1 -6.531772670835e-3 7.276660442469e-1 -6.558990818861e-1 1.978342655502e-1 -6.275236988188e-1 -3.751706516187e-1 1.514201248427e0 -5.055967404885e-1 9.501293887700e-1 -4.727585411226e-1 -7.377563512052e-1 1.090418631718e0 -7.876809236755e-1 3.843922620484e-1 -7.765715090963e-2 -3.817268927983e-1 1.994647735049e-2 -3.754471980040e-1 7.204271647319e-2 -6.400613867255e-1 5.472460109134e-1 -6.646153514544e-1 3.592313607251e-1 -5.292006048224e-1 -8.651995345954e-1 7.785218132327e-1 8.823904508749e-3 -6.547218028408e-1 5.729925800089e-1 2.576900810867e-1 -2.093825669531e-1 -6.753593590846e-1 
2.906740005043e-1 4.382847228932e-1 6.103759103056e-1 -1.385046153947e-1 4.681199421657e-1 1.231848450507e0 1.067227855704e-1 -2.410865170732e0 2.197620398956e0 -6.171329885763e-1 -5.145261682806e-1 3.497165209911e-1 5.090369840974e-2 1.007907389264e0 1.486227537878e-2 1.226465773309e0 1.047826672109e-1 -2.972528037315e0 -3.126540035611e-1 3.389871417920e-1 4.475037541880e-1 1.089261140350e0 5.811725168608e-2 4.346386887246e-1 7.484732553600e-1 4.050421191539e-1 5.979491964035e-1 4.616585899358e-1 1.689500225529e0 -2.283199938144e-1 7.966213861614e-1 4.662106045570e-2 -6.205216053030e-1 6.481707285671e-2 4.974236018189e-1 1.322787094056e-1 -2.417282236592e-2 5.281552905006e-1 1.075807255657e0 5.052377016803e-1 -5.428812654227e-1 1.361709146138e-1 5.498808349221e-2 -7.614267117215e-1 -1.805039223701e-1 -7.417582817605e-1 -5.831989878252e-1 3.492247378436e-1 -3.763785061071e-1 4.813786943843e-1 7.536221956031e-2 -4.602396023120e-1 -4.539851777941e-3 -3.770156063027e-1 -3.570863484171e-1 4.377594320388e-1 
-6.229273545048e-1 2.037770153749e-1 3.141788960736e-1 1.957051063799e-1 4.994075072434e-2 3.544293021680e-1 4.467695253451e-2 -3.047999853873e-1 9.980336024809e-1 -7.055428698531e-1 5.910248332404e-1 -6.200077300373e-1 -3.059659709804e-1 -3.695950300804e-1 4.798171424433e-1 -5.353202145174e-1 4.915619410063e-1 3.971209391340e-2 9.179539068305e-1 -1.112017743703e-1 -3.142667806281e-2 2.911394546415e-1 -4.967742702821e-2 -1.500355878729e-1 -7.283985460921e-1 -8.791596008902e-2 -2.055537305082e-1 -4.366345982641e-1 -1.124224072060e-3 7.681951898394e-1 2.997446635488e-1 4.652245733694e-1 6.918606098144e-1 -3.319349667559e-2 -4.474535828290e-2 5.958252917546e-1 -1.428718530807e-1 1.185814936480e-1 -5.042477060138e-1 2.230810849305e-2 -1.795535143557e-1 1.483425860526e-1 2.909500591485e-2 9.130925563258e-3 2.137483705455e0 -4.148133726960e-2 1.678169864256e-1 3.928653380964e-1 -9.080973491010e-1 4.746830253306e-2 -2.103052242820e-1 -1.004273402583e0 2.802637446678e-1 1.584281733901e-1 -1.550286681090e-2 
1.158931450074e-1 6.376905611507e-1 -2.751814049202e-1 -8.675585833191e-2 8.473363572399e-2 4.295139033125e-1 -7.256965601614e-2 1.577195707339e-2 4.037154829516e-3 4.356140587083e-1 1.139381489700e-1 -1.819206283611e-1 -5.360301632734e-1 -3.318600897385e-1 4.601530761519e-1 4.896045976121e-1 -6.787993386847e-1 -2.120240744621e-1 -1.064649203128e0 -6.523753532186e-1 1.824671766638e-1 -2.251800201187e-3 5.348321265520e-1 -9.853772669162e-3 3.257920777173e-1 -7.131375278700e-1 6.807184231267e-1 -2.524262180761e-1 -4.474173079931e-1 3.594573418901e-1 1.921957193841e-1 -8.833691729818e-1 -1.376291134279e0 1.834016855521e-1 -4.247149529912e-1 -1.505157088143e0 1.975489756250e-1 -6.924687242129e-1 -6.557540797100e-1 1.142032886649e-1 1.619341798584e-1 3.303185913134e-1 4.909463944095e-2 5.211111977738e-1 -5.557800161336e-2 5.927697626562e-1 2.485339090746e-1 -6.411271241076e-2 1.268016431137e-1 -9.605943005083e-1 5.272650892978e-1 -1.891362708154e-1 3.965068277291e-1 -4.868230924821e-1 -1.899460891528e-1 
-5.014776068609e-1 -1.752420007778e0 -1.583064746429e-1 -2.573401581494e-2 -4.868227235939e-2 -2.270298272011e-1 -6.657517588146e-1 4.845211172239e-1 3.240773028560e-1 -1.742839542218e-1 4.319008800916e-1 1.101263265163e0 -8.538956453775e-3 1.201583503611e-2 3.994517930900e-1 -1.932796930747e-1 -1.262360102665e0 -5.897806325955e-2 -5.003446291101e-1 -6.231385540739e-1 1.208106389759e-1 9.069680484943e-2 5.548185882554e-1 -2.056633863180e-1 -3.164517907099e-3 1.941928421952e-1 9.161730012945e-1 -5.169511989926e-2 1.496168071224e-1 -3.628687073419e-1 -1.395368338864e0 5.123373556844e-1 -5.279686489189e-1 3.706597387908e-1 -7.163933651836e-1 -6.344339188730e-1 -8.888456857791e-1 -2.504413259163e-1 -4.085244645721e-1 -7.976031516088e-1 7.971449720830e-1 4.501995297343e-1 -1.141632061244e0 5.648299877795e-1 -4.124506131413e-1 -8.905862597890e-1 2.751017545889e-1 6.746322637732e-1 2.567224611439e0 -2.453529014887e0 5.884996720450e-1 9.037204695876e-1 2.761151832179e0 -6.578744182792e-1 9.042776866730e-1 
2.927621724054e0 -2.536847572555e0 4.848432067884e-1 2.107186232941e0 2.076406709789e-1 3.580690749227e-1 1.145661163643e0 -4.803520651249e-1 -3.390954900247e-1 5.309669078667e-1 4.652732441744e-1 2.505349212069e-1 6.197190617125e-1 6.773521791469e-1 -1.265228528768e0 -6.660585467490e-1 -1.794753549834e-1 -2.028389304464e-1 -5.288860314893e-1 7.052926992604e-1 1.569589521590e0 4.379423082680e-1 1.151080606144e0 1.722255229643e0 -9.808556289745e-1 2.329055466012e-3 -7.380388240872e-1 -1.979679230782e-1 -2.727382302702e-1 -6.841120064779e-1 2.025162778509e0 -8.030115786239e-1 -7.457159379421e-3 6.379117937123e-1 8.914365855929e-1 -7.190330479201e-1 -1.846186904611e0 -1.489294077953e0 9.167617439185e-1 -9.311866295503e-1 -1.498085989744e0 -9.342874969151e-1 1.159317108021e0 -1.515837632772e-1 4.512155351749e-1 -1.664642940343e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">8.683399141845e-2 -3.629798032999e-1 -3.880200251642e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.972528037315e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.449867351251e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.972528037315e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019962687784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.177870754347e-1 5.022327171722e-1 4.702697397385e-1 7.725289204781e-1 4.753780444244e-1 4.931561084660e-1 1.570430635354e-1 4.750564532412e-1 4.793017243784e-2 3.145958237923e-2 3.456178866065e-3 2.727107404558e-2 4.639355756448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002217794567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945735526427e-1 5.123978648718e-1 4.609556857813e-1 7.551253020918e-1 4.426324305435e-1 4.776234966099e-1 1.737298554587e-1 5.210617900967e-1 4.560080542612e-2 2.692539597393e-2 3.794415310587e-3 3.638884990513e-2 5.140834985437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947712403957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.681621335547e-1 6.061387290973e-1 3.762240432266e-1 5.497510449864e-1 3.786822724658e-1 5.551035747024e-1 2.906081806200e-1 5.463547450659e-1 4.898972054333e-2 5.947045727303e-2 5.873782970944e-2 5.595876373707e-2 5.353090897544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049581006187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971439552034e-1 5.030708602841e-1 4.648266512766e-1 8.074250137441e-1 4.869558270077e-1 4.910015957412e-1 1.780776878316e-1 4.592698845723e-1 4.974575604363e-2 3.185905354520e-2 6.431164322128e-3 2.744110245136e-2 4.633245416363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013423784607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720581784548e-1 5.308418196465e-1 4.565443267442e-1 7.377916409218e-1 4.908252176379e-1 5.105544147753e-1 1.783987037114e-1 4.758481014839e-1 4.775798691092e-2 3.336052792485e-2 6.750257287181e-3 2.522007680799e-2 4.747253230050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013738749218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.750559629872e-1 5.980409876804e-1 3.705899705600e-1 5.837249483039e-1 3.914961251267e-1 5.241573208894e-1 3.149143262319e-1 5.223159007726e-1 6.030323931718e-2 7.220489787241e-2 7.685302354128e-2 7.552028533293e-2 4.856176060204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929061118311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.405937513519e-1 5.801067589600e-1 4.660880928798e-1 5.928671264877e-1 4.062936603273e-1 4.919882993396e-1 2.006939107405e-1 5.489403823183e-1 4.933039568131e-2 3.006209257125e-2 3.016401608247e-2 4.510511286658e-2 4.682751870457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995936398209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828916386452e-1 5.203385016071e-1 4.362419376530e-1 7.225449848892e-1 4.423290200990e-1 5.171308117055e-1 1.958763714951e-1 5.071360703405e-1 4.731260803513e-2 3.404701906716e-2 7.302701261604e-3 3.336651035025e-2 4.941822306019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981580413446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685387347347e-1 5.248049552472e-1 4.431002965852e-1 7.265950071937e-1 4.338071927190e-1 5.157090811531e-1 1.899885293741e-1 5.116100821838e-1 4.881525914724e-2 3.370816334656e-2 4.049998610038e-3 3.427425822781e-2 4.657885492368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987590578837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720952243265e-1 5.225893725306e-1 4.296438570281e-1 7.113921610122e-1 4.403589970729e-1 5.141368293921e-1 2.049179700024e-1 5.202099391323e-1 4.689944150692e-2 3.382100755390e-2 5.078493719753e-3 3.614792724945e-2 5.029935830967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019271332922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955537458257e-1 5.119849498332e-1 4.646582483904e-1 7.699473345372e-1 5.002077372171e-1 4.880356353726e-1 1.681417182747e-1 4.547130906266e-1 4.624454081171e-2 3.461429218626e-2 7.081601137358e-3 3.034643362181e-2 4.774200508762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952242622319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.110060006809e-1 5.806966500030e-1 4.091809497495e-1 5.666529827547e-1 3.961049219651e-1 5.272355260796e-1 2.706105617703e-1 5.355984023171e-1 4.721620367421e-2 5.029336292474e-2 5.492683136314e-2 5.067699425298e-2 5.204323478389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004340922880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.107492708463e-1 5.094373216019e-1 4.482299789893e-1 7.498233438335e-1 4.670376296724e-1 5.044912470491e-1 1.602400809150e-1 4.919603970175e-1 4.749161970317e-2 3.207946195533e-2 3.927169962105e-3 3.001179843416e-2 4.886160290070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011494850444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921303061307e-1 5.157157077839e-1 4.652533255404e-1 7.582046929330e-1 4.446372260787e-1 4.797976249158e-1 1.728146805326e-1 5.219347425351e-1 4.659302668168e-2 2.515969762464e-2 4.158418968949e-3 3.465355317175e-2 5.044184754713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990795366035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.777282492885e-1 5.974251181863e-1 3.773369404884e-1 5.551727680375e-1 3.805555028033e-1 5.535410352726e-1 3.121626762863e-1 5.352608956404e-1 5.007382327290e-2 6.741065071599e-2 6.758600683193e-2 6.074007632535e-2 5.580162288577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.041505768279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934193758772e-1 5.081232897058e-1 4.631598616730e-1 8.001075754192e-1 5.078475161118e-1 4.835779808689e-1 1.766136594092e-1 4.506244989182e-1 4.749788890453e-2 3.235310830308e-2 7.459668769243e-3 2.372044331212e-2 4.700090100679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008962065125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837257611158e-1 5.381412735953e-1 4.486410677442e-1 7.296888230414e-1 5.080515558634e-1 5.105812088477e-1 1.610194787484e-1 4.658325806816e-1 4.630197584414e-2 3.436665866580e-2 9.821217532063e-3 2.510748389920e-2 4.768297954652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973433605689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.513784839176e-1 6.098285682270e-1 3.991518287603e-1 5.428958215174e-1 4.008362924673e-1 5.101551754488e-1 3.338400403567e-1 5.049143081046e-1 5.614423749933e-2 7.457934378237e-2 7.343879990636e-2 7.133323201245e-2 4.493747368855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001938525960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781500593012e-1 5.530719407651e-1 5.224732053845e-1 6.928683089865e-1 4.607219465871e-1 4.529503845955e-1 1.641795881614e-1 5.077453935642e-1 4.703202077838e-2 2.393357735513e-2 1.301575224572e-2 3.899280487232e-2 4.680354336309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967617576789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713631571275e-1 5.293504675150e-1 4.109548202898e-1 6.772086525977e-1 4.365327645129e-1 5.358914441527e-1 2.065773968451e-1 5.201045650816e-1 4.796055875564e-2 3.846570622179e-2 9.354026257205e-3 3.410343051802e-2 4.975058691441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984035085921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736402959360e-1 5.208674444639e-1 4.354394399056e-1 7.369680003625e-1 4.372462631936e-1 5.181043610571e-1 1.852933211711e-1 5.120633060020e-1 4.866520592544e-2 3.149833088490e-2 3.076414281790e-3 3.363819277671e-2 4.753450996039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976750399681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885765268576e-1 5.189187840560e-1 4.411044443604e-1 7.012544019314e-1 4.353696051518e-1 5.058451053396e-1 1.894847952794e-1 5.222896910219e-1 4.618077428698e-2 3.391825051512e-2 6.178081839879e-3 3.710133005799e-2 5.052860898255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001776067360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964886870313e-1 5.115507591618e-1 4.558056471915e-1 7.689131982460e-1 4.679235326422e-1 4.849831826514e-1 1.691833819027e-1 4.854878445479e-1 4.532303746849e-2 3.066150815657e-2 3.779423161632e-3 3.333501532623e-2 4.834084987269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025277907301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.135270192995e-1 5.138214536453e-1 4.905091842961e-1 7.644062648041e-1 5.061321149371e-1 4.710483167840e-1 1.498689260539e-1 4.616055461613e-1 4.486952492563e-2 3.133298712030e-2 7.298956782861e-3 2.387435096886e-2 4.698326152159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008876505055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935024088321e-1 5.110593878985e-1 4.328642895731e-1 7.509336451842e-1 4.730275072475e-1 5.175785297459e-1 1.790901100813e-1 4.882606719726e-1 4.919008401111e-2 3.408673278039e-2 3.900635319952e-3 2.717617904330e-2 4.820632336486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013078487657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.223504463275e-1 5.041377161183e-1 4.830269392721e-1 7.669464013900e-1 4.640865512446e-1 4.668644909281e-1 1.519055720782e-1 4.967809993930e-1 4.791393576849e-2 2.497728710569e-2 3.492379655817e-3 3.327302004710e-2 4.732274832781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043452825807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.745255097511e-1 5.921442982628e-1 4.158664819353e-1 5.605931342844e-1 3.967545697404e-1 4.922679536266e-1 3.416576535015e-1 5.192851062871e-1 4.407854927771e-2 8.238000385511e-2 8.012373892541e-2 8.095480795128e-2 6.282101840845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949750577873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531209403541e-1 5.774915945240e-1 4.535144945465e-1 6.007296238368e-1 4.606477259167e-1 5.147224943976e-1 1.899859759305e-1 5.095474763259e-1 4.790151185182e-2 3.601531358109e-2 2.374559199552e-2 3.418835409504e-2 4.813948051720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996684620221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.125241951275e-1 5.720534611814e-1 3.667752391210e-1 6.265858426641e-1 3.974358697449e-1 5.571838829582e-1 2.830485601119e-1 4.981398666513e-1 5.284026155205e-2 6.408065446866e-2 5.809420140394e-2 5.234304581148e-2 5.557953942431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006020404229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.285291580462e-1 5.649512500148e-1 4.220037019034e-1 5.959215067089e-1 3.925945157280e-1 5.174256978017e-1 3.006714524125e-1 4.949620444400e-1 5.155497779050e-2 6.208715116080e-2 6.396901450849e-2 5.861145526625e-2 5.273847844749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045024745587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893727828634e-1 5.100065292954e-1 5.130852001679e-1 8.054167139729e-1 4.784735065615e-1 4.346269110773e-1 1.742024149705e-1 4.808545098784e-1 4.580282165721e-2 2.450946804165e-2 7.345972600113e-3 3.238325328250e-2 4.894466121802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978915191800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691031222086e-1 5.262434758964e-1 4.290635966492e-1 7.034353614877e-1 4.463428247061e-1 5.193895979227e-1 1.958524242574e-1 5.162387751072e-1 4.837738526004e-2 3.517004879618e-2 3.441330194198e-3 3.873904725525e-2 4.751820205885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999511028057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829785528014e-1 5.160451200028e-1 4.529005103640e-1 7.561538608160e-1 4.343731665673e-1 5.054463970135e-1 1.806855654477e-1 5.048807272999e-1 4.810549184889e-2 3.412674890624e-2 3.150359173730e-3 3.302087092780e-2 4.764365688820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998748846006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961492817542e-1 5.146408710193e-1 4.430651658997e-1 7.237678241334e-1 4.913664866160e-1 5.125863411719e-1 1.858017328363e-1 4.667910365401e-1 5.062102400589e-2 3.564628425503e-2 6.910883970815e-3 2.745497584762e-2 4.394693795540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026909711448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810536476664e-1 5.137931358399e-1 4.610967025091e-1 7.909436385573e-1 4.714479891394e-1 4.956624326726e-1 1.790258609833e-1 4.707384733046e-1 4.807514242233e-2 3.182317260175e-2 5.480697484006e-3 3.041718191252e-2 4.735163635470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942586714582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.762649163584e-1 6.035724478010e-1 3.887222596226e-1 5.402297064941e-1 3.763762541882e-1 5.531710362557e-1 2.822603361676e-1 5.570403812372e-1 4.896234644670e-2 5.280342817644e-2 5.894989010485e-2 5.267155472199e-2 5.156215700751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980624722814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839038281022e-1 5.193181367577e-1 4.499513749786e-1 7.123231993202e-1 4.439504774574e-1 5.156990204850e-1 1.841152425091e-1 5.006329448220e-1 4.935621506796e-2 3.853666784478e-2 3.508408730353e-3 3.417819908332e-2 4.515100765492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002200977231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966652666414e-1 5.088444665299e-1 4.450777310990e-1 7.715438773358e-1 4.598580867940e-1 4.962530756974e-1 1.701719240816e-1 4.923295367444e-1 4.649748488083e-2 3.369454576836e-2 2.835520177335e-3 3.153916241032e-2 4.689029907103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989934523140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883077164394e-1 5.138371771433e-1 4.411404504151e-1 7.619984587138e-1 4.489819969602e-1 5.014319489695e-1 1.679054337514e-1 5.020123959950e-1 4.580353945922e-2 3.458415431426e-2 1.750986273876e-3 3.403178577402e-2 4.814847893129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998158518291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830671169258e-1 5.155198420271e-1 4.497440992455e-1 7.562410357816e-1 4.359668426128e-1 5.072556860986e-1 1.786163626899e-1 5.066165275948e-1 4.885522015943e-2 3.499346071455e-2 2.029368222588e-3 3.273870678637e-2 4.651424943162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986878123702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846172278172e-1 5.182286423272e-1 4.558601619648e-1 7.375081050821e-1 4.485742927781e-1 4.996065151097e-1 1.738072971744e-1 5.039387695026e-1 4.607466311780e-2 3.412873495114e-2 3.623335616417e-3 3.379945481718e-2 4.711092344366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995267929095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913581534638e-1 5.101125418266e-1 4.539435000141e-1 7.905145648405e-1 4.548955113770e-1 4.844409802590e-1 1.633232020778e-1 4.906849945080e-1 4.604613414730e-2 3.048488947400e-2 2.431214377935e-3 3.039584283674e-2 4.663639989251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989829005089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922432421415e-1 5.151029030802e-1 4.575255900986e-1 7.478414317046e-1 4.565543869569e-1 4.948305333614e-1 1.638328029816e-1 4.958024640187e-1 4.620107145457e-2 3.543595048744e-2 2.777289306405e-3 3.570048180714e-2 4.598085769014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033874457993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854477449624e-1 5.097876455158e-1 4.547032335179e-1 7.898719056869e-1 4.408740724010e-1 4.782070075537e-1 1.900640630985e-1 5.192383600314e-1 4.599564889228e-2 2.766869548124e-2 5.999415155344e-3 3.627423436702e-2 4.974243132931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002497808998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.173413646114e-1 5.038921868343e-1 4.680899594658e-1 7.493955543552e-1 4.488448545236e-1 4.744744627537e-1 1.666323303815e-1 5.126481298265e-1 4.623386737388e-2 2.751167269883e-2 5.024477341641e-3 3.419611895685e-2 4.821282987465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994138857156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845111081204e-1 5.154458090657e-1 4.398461560246e-1 7.643211753436e-1 4.538223169916e-1 5.048470683421e-1 1.736417713631e-1 4.976632449376e-1 4.678967346668e-2 3.180391989064e-2 2.283728560576e-3 3.202077941128e-2 4.714210563821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986284625710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807340479042e-1 5.186615948925e-1 4.454766657479e-1 7.273016827672e-1 4.441454579302e-1 5.027587744573e-1 1.846763236569e-1 5.109409405917e-1 4.685889199178e-2 3.453742837456e-2 3.610205887812e-3 3.848684272771e-2 4.809576877995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039058205549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992362923108e-1 5.021476445440e-1 4.696604086151e-1 8.016557877142e-1 4.529070413879e-1 4.594429594088e-1 1.841295452091e-1 5.096014545750e-1 4.544876879470e-2 2.494819210051e-2 6.749952195134e-3 3.481148367096e-2 4.831867502233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985568946816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608388206005e-1 5.288249852930e-1 4.386735758739e-1 7.042324830804e-1 4.291896455742e-1 5.216714498605e-1 2.022652119202e-1 5.272146970428e-1 4.889873877945e-2 3.727713319900e-2 4.036977922913e-3 3.468784159446e-2 4.775738607471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990717494168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804752783085e-1 5.184327026700e-1 4.391297588976e-1 7.504600754903e-1 4.447350332296e-1 5.061548758467e-1 1.780047805816e-1 5.105963741274e-1 4.725083438815e-2 3.215346068358e-2 2.318457748298e-3 3.301864473454e-2 4.798721746205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984695592490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842888488211e-1 5.175379492075e-1 4.534522112213e-1 7.522430194487e-1 4.468604955620e-1 4.937760432785e-1 1.677294345400e-1 5.041500183106e-1 4.589427554874e-2 3.205696751059e-2 1.923033929263e-3 3.819206208800e-2 4.659123302325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025621598592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113290071690e-1 4.944465377932e-1 4.623655817198e-1 8.078708050289e-1 4.565094833673e-1 4.694264659172e-1 1.685743678966e-1 4.952286179983e-1 4.528082102713e-2 2.943371352184e-2 3.282307662616e-3 3.376084612839e-2 4.811304336166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991395550836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856992758417e-1 5.138033022205e-1 4.459011766436e-1 7.712636345106e-1 4.604294926956e-1 5.035215611237e-1 1.705992840552e-1 4.837234275445e-1 4.736401591504e-2 3.088426299522e-2 3.162186796691e-3 2.983102980341e-2 4.521290069054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988160850612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726953288843e-1 5.207595725751e-1 4.435088824877e-1 7.552812764369e-1 4.445588363513e-1 5.020251443630e-1 1.774326089213e-1 5.102173120593e-1 4.690459170804e-2 3.124685706374e-2 2.689479670659e-3 3.310635909527e-2 4.773460099566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991363250587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831931305863e-1 5.184682704641e-1 4.467245732279e-1 7.384816401517e-1 4.462433766797e-1 5.080850571378e-1 1.739065494834e-1 5.077486527088e-1 4.786668989362e-2 3.450347261133e-2 2.555738191072e-3 3.649855073104e-2 4.708754872073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014490029148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772093411985e-1 5.250202121276e-1 4.923140528037e-1 7.377586015559e-1 4.441198178344e-1 4.698649751260e-1 1.836837877956e-1 5.246068107338e-1 4.653032429281e-2 2.216014767389e-2 6.213064774677e-3 3.615216596032e-2 4.885672727078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993924238043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923075637731e-1 5.129851709137e-1 4.437961014780e-1 7.420869856668e-1 4.410528019316e-1 5.099845779344e-1 1.799040393789e-1 5.039490583156e-1 5.038266796850e-2 3.454165050094e-2 4.410209658844e-3 3.256438055536e-2 4.595902996712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984563708830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856742898629e-1 5.158365100860e-1 4.359480973963e-1 7.488735188996e-1 4.481609604131e-1 5.075064825029e-1 1.700702875585e-1 5.091214740125e-1 4.656506395278e-2 3.280153388323e-2 2.374632118877e-3 3.362173533917e-2 4.800912280449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993206858223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715038608145e-1 5.220535859814e-1 4.413658368879e-1 7.370011579286e-1 4.381620816226e-1 5.098465174944e-1 1.878626142300e-1 5.177633744183e-1 4.836566528706e-2 3.402814692103e-2 2.901846271367e-3 3.392752560412e-2 4.842464476169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982213780085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814058324807e-1 5.204949777652e-1 4.455548212343e-1 7.185636299271e-1 4.368412360135e-1 5.127176418822e-1 1.890152546913e-1 5.090930983607e-1 4.939761753357e-2 3.718959247575e-2 3.100979109112e-3 3.316654894533e-2 4.567254966628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984771996240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660473966462e-1 5.288603404596e-1 4.114626187377e-1 7.059434475191e-1 4.287291701618e-1 5.351409202340e-1 2.035557836168e-1 5.289036307822e-1 5.015589706805e-2 3.753782370064e-2 6.771507394975e-3 3.407146729524e-2 4.759199262343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997505732604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934230215972e-1 5.129542251989e-1 4.426928957463e-1 7.548764027859e-1 4.548141699202e-1 5.085580718928e-1 1.699638135251e-1 4.946481429690e-1 4.800414162591e-2 3.544503231053e-2 2.837209963934e-3 3.331457814324e-2 4.597402692548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991327165783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761458430653e-1 5.191195847835e-1 4.348547235099e-1 7.610361983883e-1 4.383979187265e-1 5.170358724489e-1 1.739860033015e-1 5.066462108417e-1 4.867817667830e-2 3.500812404795e-2 1.997707385946e-3 3.200148006577e-2 4.641932253909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003294266175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706658591693e-1 5.217028856276e-1 4.261928355953e-1 7.464779261705e-1 4.415902536802e-1 5.237888874398e-1 1.889196791653e-1 5.128062101641e-1 4.909330401951e-2 3.763509097717e-2 2.018013317012e-3 3.463313386876e-2 4.777018698100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987808025149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899489581194e-1 5.152907666907e-1 4.670872520450e-1 7.544772019023e-1 4.441060387098e-1 4.816531616396e-1 1.715770870847e-1 5.004858036461e-1 4.548286396420e-2 3.055872139567e-2 3.824798182631e-3 3.602009108638e-2 4.729528068271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996372680025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736363389177e-1 5.190324671633e-1 4.472803071099e-1 7.652153002521e-1 4.511767238399e-1 5.005120154751e-1 1.786129644325e-1 4.970508241751e-1 4.711867545060e-2 3.384341366030e-2 2.962548140007e-3 3.313270638751e-2 4.679839502059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005570682437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851159093213e-1 5.141696301557e-1 4.189344999343e-1 7.531129434363e-1 4.665041615932e-1 5.260245025324e-1 1.878916768352e-1 4.898757254811e-1 4.762449531568e-2 3.548140826932e-2 4.166979618659e-3 2.822454857519e-2 4.844420136921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990830165170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.171542738707e-1 5.701215978005e-1 4.100583891942e-1 5.994263674923e-1 3.929783119420e-1 5.346523258607e-1 2.946139383216e-1 4.897258737581e-1 5.331497539290e-2 5.712091234660e-2 6.337297845462e-2 5.656038638867e-2 5.172983434769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006245744921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991455940018e-1 5.133593369673e-1 4.530900840254e-1 7.460501368105e-1 4.464891155519e-1 4.962244820442e-1 1.752653175541e-1 5.088702324581e-1 4.869912946063e-2 2.938358601626e-2 5.229088712230e-3 3.672510290200e-2 4.771453841675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023520504753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118723336544e-1 5.029468509747e-1 5.035636278506e-1 7.936555304069e-1 4.526689393148e-1 4.348086870501e-1 1.588023387119e-1 5.042675013135e-1 4.424933886959e-2 2.605104683653e-2 4.732790730419e-3 3.649957307733e-2 4.940194596197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993338829098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.264694849392e-1 5.645713225464e-1 4.079489272647e-1 6.061088239460e-1 4.197309792135e-1 5.250613315470e-1 2.923871179486e-1 4.706623313129e-1 5.146157224218e-2 6.336396190328e-2 5.786607343174e-2 5.210536707471e-2 5.560153572719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020749048248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996228424515e-1 5.075127879351e-1 4.370875811859e-1 7.597557219582e-1 4.954337107801e-1 5.118045797155e-1 1.840059607495e-1 4.661147459255e-1 4.780239644145e-2 3.329857393927e-2 6.079792402204e-3 2.636019932067e-2 4.587015544334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026025594962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925880463341e-1 5.092865488760e-1 4.713518080251e-1 7.654022680472e-1 4.745844220133e-1 4.982091772991e-1 1.859740563810e-1 4.667179637303e-1 4.844854831676e-2 3.408967955066e-2 6.602394193050e-3 2.764811463993e-2 4.512256755590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995480809081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765843541948e-1 5.195527961407e-1 4.393908945913e-1 7.534355180095e-1 4.582656145660e-1 5.095042957526e-1 1.803257859385e-1 4.935658722477e-1 4.696008052633e-2 3.488515759584e-2 2.695753286678e-3 3.299499906846e-2 4.731968716250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989418256395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686273083586e-1 5.233810388305e-1 4.353487827526e-1 7.311304521161e-1 4.378781143653e-1 5.143618853266e-1 1.938786442830e-1 5.174916208140e-1 4.643054655642e-2 3.426837518948e-2 4.102377713848e-3 3.349199500737e-2 4.902711508112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012054645998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780296485175e-1 5.226084014294e-1 4.645058993918e-1 7.500004942480e-1 4.590801636423e-1 5.078341340796e-1 1.754762848695e-1 4.882884764458e-1 4.920346764935e-2 3.559165924268e-2 5.068927359004e-3 2.949288427161e-2 4.687420485129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.888878442138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.145900652606e-1 5.956908103132e-1 4.222565032428e-1 5.550867339259e-1 3.904878741271e-1 5.548684469919e-1 2.186796243352e-1 5.184983648457e-1 5.381558765978e-2 4.108663748036e-2 2.823251729262e-2 4.581974580660e-2 4.976553085655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994349598680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.167021842126e-1 5.730999444859e-1 3.990460681801e-1 5.986065930938e-1 4.099958582645e-1 4.985756008264e-1 2.910446178721e-1 5.295314870986e-1 5.674532935485e-2 5.450225322955e-2 5.847114370251e-2 5.807368945733e-2 4.995482890164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972698263695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080737071508e-1 5.795062255811e-1 3.977104976279e-1 5.708266616794e-1 4.123741412648e-1 5.038603839433e-1 2.850718411234e-1 5.425294517117e-1 5.323295182604e-2 5.015134159520e-2 6.068564673503e-2 6.083018110362e-2 4.784523235226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008514870439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830131230438e-1 5.140153789313e-1 4.626063584969e-1 7.647232209378e-1 4.435471301864e-1 5.049780297728e-1 1.772251909447e-1 4.916109579214e-1 4.948305134297e-2 3.683988939260e-2 4.497005118471e-3 3.087340533777e-2 4.510212901214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.880737912671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193132147765e-1 5.947123958731e-1 4.358740478530e-1 5.306072914779e-1 3.980638782722e-1 5.295123081104e-1 2.288526313873e-1 5.214178124248e-1 5.059471770769e-2 4.029039319896e-2 3.255097692398e-2 4.844372309299e-2 5.050452157175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967933962237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923922453436e-1 6.231643786816e-1 4.033206750917e-1 5.860879735857e-1 4.956404703292e-1 5.741054627756e-1 1.882186292817e-1 4.795601023106e-1 5.127194917680e-2 5.973788740603e-2 3.348270422560e-2 3.105395938664e-2 4.989752464181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022640177619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800129383871e-1 5.068031504038e-1 4.409711997076e-1 7.844870969456e-1 4.338366552596e-1 4.910171916713e-1 2.019149551942e-1 5.184873427489e-1 4.493818641659e-2 2.873644520338e-2 3.628570562921e-3 3.719362228109e-2 5.061282283666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982826511134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663012724424e-1 5.273664515191e-1 4.369635385829e-1 7.204574199616e-1 4.337371293544e-1 5.192967449200e-1 1.851583756282e-1 5.214619463191e-1 4.850642869362e-2 3.437808489686e-2 2.242061534379e-3 3.917531324242e-2 4.778174403910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934513031923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660488137208e-1 5.687699550037e-1 4.389892638300e-1 6.135991868754e-1 4.766841267113e-1 5.109112301254e-1 1.889810409720e-1 4.685818797588e-1 4.534346035131e-2 4.388786557353e-2 3.246531471323e-2 3.160525527281e-2 4.864563901428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026503964625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863376291555e-1 5.888813157715e-1 3.877893224281e-1 5.932023399350e-1 3.939206064488e-1 5.373357151997e-1 3.226097272389e-1 4.850172101230e-1 5.812896529789e-2 7.609264016617e-2 7.779007906578e-2 6.638333867940e-2 5.301507511497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022838102768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822012694603e-1 5.188911455890e-1 4.936142058986e-1 7.605844423806e-1 4.382601463346e-1 4.636454889766e-1 1.853183097868e-1 5.223988106338e-1 4.534279818460e-2 2.255908184255e-2 6.741267801108e-3 3.503100855232e-2 4.825012732748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988474657201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803430083931e-1 5.199184583511e-1 4.543400897463e-1 7.309671969643e-1 4.356698047674e-1 5.033303308653e-1 1.827837726685e-1 5.126381630571e-1 4.816099190949e-2 3.460458780362e-2 3.023415033189e-3 3.544112144977e-2 4.725371619164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027262779808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.637884893216e-1 6.007091726909e-1 3.628242092695e-1 5.639271439335e-1 3.860203150006e-1 5.609407333136e-1 3.321008464841e-1 5.203141610642e-1 5.569860019253e-2 7.896514629438e-2 7.906898765918e-2 7.131455847188e-2 5.159041611202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019196310423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.219655458854e-1 5.044807756711e-1 4.567365353183e-1 7.559720884318e-1 4.975187308491e-1 5.028908644656e-1 1.639423570927e-1 4.546757732034e-1 4.834185589892e-2 3.004520043093e-2 8.121812893380e-3 2.724894207908e-2 4.725582820331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987080685828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910206285613e-1 5.137994602716e-1 4.519249676469e-1 7.404795786234e-1 4.412342050366e-1 5.028412070773e-1 1.832973390784e-1 4.976693002796e-1 4.901022503956e-2 3.471732434586e-2 3.333474949045e-3 3.244072796573e-2 4.531224695226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984691884329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733029129624e-1 5.202616400256e-1 4.340775686225e-1 7.576021051425e-1 4.384857750475e-1 5.155987177479e-1 1.765877920883e-1 5.050526773898e-1 4.806811460615e-2 3.436901666499e-2 1.877283719332e-3 3.326386347270e-2 4.614441683967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.054644779771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924319240412e-1 5.113954056551e-1 4.851139952061e-1 8.010485888882e-1 4.948751502993e-1 4.857524477913e-1 1.639847448071e-1 4.545332079581e-1 5.016263445980e-2 3.035729386692e-2 8.991521685412e-3 2.950169456193e-2 4.649617055053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911377938001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.252363128507e-1 5.808172852764e-1 3.920567952041e-1 5.625359493243e-1 4.358338232134e-1 5.442243487779e-1 2.355034194588e-1 5.133830473397e-1 4.604327302029e-2 4.776278680026e-2 3.986632218974e-2 3.714338030720e-2 5.097119423820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020569544340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928882963013e-1 5.067881090875e-1 4.527580817716e-1 7.806152793293e-1 4.582645795205e-1 4.808531570235e-1 1.782935030142e-1 5.051585804759e-1 4.539243310829e-2 3.035519356976e-2 3.654724921913e-3 3.541996222314e-2 5.012764399330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008055445151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914244589854e-1 5.121364124111e-1 4.594046928995e-1 7.463654178646e-1 4.402417665596e-1 5.099454138830e-1 1.812731344044e-1 5.024435864387e-1 4.823873168146e-2 3.568625103205e-2 4.149784404296e-3 2.976845313575e-2 4.697734145054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013879670178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844800949248e-1 5.152809697007e-1 4.585171495864e-1 7.459434701423e-1 4.406897619112e-1 5.061425503213e-1 1.890105133697e-1 5.078778261924e-1 4.768386985672e-2 3.359350513872e-2 6.517425740411e-3 2.958261608950e-2 4.855991720349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973958689479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905351763055e-1 5.877639993991e-1 3.920075285749e-1 5.641908967734e-1 3.823612791028e-1 5.122980197037e-1 2.948148147165e-1 5.694602499626e-1 5.237442695662e-2 4.859025702243e-2 6.602428854369e-2 6.422464285101e-2 4.931310956692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997136082147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872665484755e-1 5.855947386578e-1 3.741638771094e-1 5.911478184549e-1 3.992839471757e-1 5.154657903450e-1 3.010533556963e-1 5.514729110732e-1 5.793797252493e-2 5.934920608769e-2 6.099271854109e-2 6.352494500171e-2 4.988225300424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019943539824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769636492242e-1 5.180110291886e-1 4.544851087458e-1 7.519541760243e-1 4.549641865088e-1 5.148614573086e-1 1.883879961401e-1 4.952797447942e-1 4.886418752554e-2 3.461580668316e-2 5.176767362874e-3 2.915117426108e-2 4.722825605649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015671006795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894833249631e-1 5.164143664858e-1 4.907051887130e-1 7.537135423270e-1 4.581809168423e-1 4.633302589535e-1 1.789160851068e-1 5.037919106169e-1 4.580599868843e-2 2.540812524601e-2 6.876649811153e-3 3.498946006958e-2 4.805517897178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996391987044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682799803404e-1 5.246111079308e-1 4.419709402315e-1 7.571401258858e-1 4.643409291604e-1 5.049719066032e-1 1.772112518295e-1 4.902294575974e-1 4.726799703093e-2 3.479385353981e-2 2.837153784821e-3 3.491773369137e-2 4.781954941803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986864721601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677570328701e-1 5.240308326993e-1 4.377750866943e-1 7.325510752854e-1 4.349586589161e-1 5.067802651400e-1 1.931179843016e-1 5.223922294548e-1 4.556387443733e-2 3.279124203116e-2 3.488797038330e-3 3.599539068207e-2 4.966225205039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996008638411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706218585564e-1 5.200406562991e-1 4.431775003904e-1 7.560318158232e-1 4.341647278004e-1 5.120658385672e-1 1.855004135343e-1 5.128517198867e-1 4.786959409987e-2 3.071507618613e-2 2.734697166648e-3 3.305549976090e-2 4.717924034022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991353891414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955294442822e-1 5.113951348187e-1 4.556837948762e-1 7.642655601918e-1 4.517409633348e-1 4.935407868234e-1 1.667195718877e-1 4.916540189836e-1 4.678112999004e-2 3.282087806498e-2 2.611071401487e-3 3.208697626853e-2 4.652456049050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986470729689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894197839072e-1 5.151045253869e-1 4.410590398161e-1 7.477876007005e-1 4.549366862068e-1 5.036317488841e-1 1.770149591356e-1 4.946252585505e-1 4.736307527466e-2 3.297512205563e-2 3.992766655939e-3 3.222077665365e-2 4.633938646171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987998732752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728835542202e-1 5.225469789154e-1 4.438353511087e-1 7.459798801476e-1 4.370513223244e-1 5.058051600527e-1 1.765365283688e-1 5.187570895119e-1 4.667226162509e-2 3.256865252484e-2 2.448956994737e-3 3.440351915658e-2 4.850947780063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988571231067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656589536135e-1 5.267606241955e-1 4.443760438601e-1 7.365883806659e-1 4.374527031320e-1 5.166366693368e-1 1.818547645192e-1 5.127770828179e-1 4.835857472070e-2 3.531809864037e-2 2.461792708785e-3 3.334545867876e-2 4.698208417754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004911195656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705465823078e-1 5.187357706150e-1 4.508125231275e-1 7.599160317485e-1 4.294028324438e-1 5.085410458515e-1 1.884707178234e-1 5.126741329810e-1 4.930317528050e-2 3.419312647044e-2 3.033906869549e-3 3.235818856575e-2 4.692316157185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995492490072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642953160414e-1 5.246011336529e-1 4.359873033314e-1 7.464728041979e-1 4.323823847567e-1 5.232590743093e-1 1.869055966590e-1 5.134464865620e-1 4.941811547823e-2 3.663130263667e-2 2.241426645258e-3 3.356300090919e-2 4.628854489214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001062519542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041303431829e-1 5.098543871281e-1 4.489373483878e-1 7.283622462940e-1 4.657432222146e-1 5.172703826221e-1 1.906845883787e-1 4.796321977815e-1 4.702117348843e-2 3.301822384415e-2 6.985220702628e-3 2.404156712350e-2 4.538161839358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.061488594911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910030107864e-1 5.848851330461e-1 3.682489977959e-1 6.103194104303e-1 3.768680502057e-1 5.295909194633e-1 3.146805357194e-1 5.496333801860e-1 6.407557610690e-2 6.936714162639e-2 7.433459927479e-2 7.820907994179e-2 5.027276032830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006335850228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673101624707e-1 5.270176333579e-1 4.158272903571e-1 7.180961656646e-1 4.197135083103e-1 5.440174744759e-1 2.075016689691e-1 5.263086255580e-1 4.948478252636e-2 4.193024720169e-2 7.137506377468e-3 3.370850916121e-2 4.828227579715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950154407515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547520603527e-1 5.600522309519e-1 4.251175659649e-1 6.352600278814e-1 4.089334585548e-1 5.222035862604e-1 1.924611258286e-1 5.556262602364e-1 4.889846796618e-2 3.736451171305e-2 1.789339045221e-2 4.238692663341e-2 4.920479471861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901092889776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948152640251e-1 6.093972492315e-1 4.189441936220e-1 5.821895711813e-1 4.037019020287e-1 5.321802588156e-1 2.164022955570e-1 5.258847739969e-1 5.016847137579e-2 4.334529820429e-2 3.431863027011e-2 4.146512155403e-2 4.827985991337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975016740083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654739349962e-1 5.478632883905e-1 4.255587140385e-1 6.789122672506e-1 4.521456563168e-1 5.316900895922e-1 1.921085594422e-1 4.977710580073e-1 4.740084118368e-2 4.127437076148e-2 1.536222394205e-2 3.079429813984e-2 4.866143802185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982369504423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671503854535e-1 5.245004073805e-1 4.364269835874e-1 7.467958385881e-1 4.273118372376e-1 5.144153996621e-1 1.823882593919e-1 5.213675412510e-1 4.738356964292e-2 3.019506626954e-2 2.318780900111e-3 3.395263174770e-2 4.816280331079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971556011447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.597664598532e-1 5.338538124141e-1 4.278141709319e-1 6.827869100711e-1 4.080730276973e-1 5.295064130194e-1 2.082757763839e-1 5.434018410217e-1 4.813205281183e-2 3.633374762722e-2 7.149840165750e-3 3.774371815280e-2 4.871824129667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002034691435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771141146708e-1 5.202372830084e-1 4.380385556244e-1 7.464562557332e-1 4.389906085330e-1 5.145203222111e-1 1.910012467241e-1 5.066936500914e-1 4.798876106384e-2 3.141816876299e-2 6.791269120396e-3 3.577604330462e-2 4.700841258627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993753732607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823545950107e-1 5.187623179091e-1 4.524544908314e-1 7.505170841249e-1 4.515586226992e-1 4.960969621621e-1 1.766467075260e-1 5.017715376953e-1 4.628395976405e-2 3.279676599491e-2 3.574875008803e-3 3.377347143381e-2 4.716234244684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987742552820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794195685378e-1 5.174007973945e-1 4.402333824995e-1 7.555313029552e-1 4.365326169087e-1 5.094183171649e-1 1.780484640395e-1 5.097808051311e-1 4.751618221593e-2 3.249265723796e-2 2.412358436071e-3 3.203513108647e-2 4.692096921215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992197497831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841684157918e-1 5.166862681202e-1 4.543536142075e-1 7.654211747971e-1 4.511047463671e-1 4.980990466538e-1 1.699169520143e-1 4.938433604266e-1 4.709711142358e-2 3.096583727292e-2 3.097737501022e-3 3.161992769154e-2 4.582330556328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978754013327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884306561055e-1 5.176841741118e-1 4.425495437345e-1 7.190928833855e-1 4.368847616247e-1 5.087519709082e-1 1.884526663468e-1 5.106904253432e-1 4.708255727643e-2 3.358662152942e-2 5.359615248322e-3 3.343590515476e-2 4.675223255840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997310106407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955154189003e-1 5.128693595352e-1 4.443442113151e-1 7.526509993936e-1 4.420343096736e-1 4.956641666566e-1 1.792398448514e-1 5.087885882869e-1 4.650242824915e-2 3.136799651349e-2 7.288368237056e-3 3.414695536579e-2 4.689745942878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992247192362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764345062999e-1 5.256402347727e-1 4.169859294609e-1 7.204963002776e-1 4.286166536565e-1 5.376635378704e-1 1.939572026752e-1 5.173574972252e-1 4.823463146239e-2 3.916353434168e-2 8.193841179305e-3 3.162756656670e-2 4.787575657386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979351118413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897481516483e-1 5.202737727924e-1 4.408863283429e-1 7.147298518662e-1 4.309785068119e-1 5.124426310878e-1 1.790631916460e-1 5.200126407769e-1 4.722480583867e-2 3.353227292763e-2 6.072125289026e-3 3.655370894214e-2 4.783313044323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992272199541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900872688017e-1 5.169657432929e-1 4.441049183647e-1 7.385308534781e-1 4.288489565247e-1 5.084770269967e-1 1.833361379056e-1 5.139973936523e-1 4.773488728392e-2 3.040554351772e-2 6.303642249307e-3 3.603625934399e-2 4.744356812915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943725916841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608755966671e-1 5.504052600392e-1 4.226331672095e-1 6.621362101775e-1 4.264185011637e-1 5.268921265913e-1 1.820795400969e-1 5.297970458012e-1 4.670745004709e-2 3.780093404613e-2 1.351406942047e-2 3.498975305255e-2 4.947626252821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001004674017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640840693506e-1 5.226387655093e-1 4.351652852592e-1 7.558770160589e-1 4.284644116063e-1 5.197979000474e-1 1.917453570887e-1 5.183808124393e-1 4.900833166977e-2 3.480264102866e-2 2.318771332583e-3 3.139267189211e-2 4.732864073382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944200240141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.347673650594e-1 5.607435236144e-1 4.071953454480e-1 6.538478879487e-1 3.993590283004e-1 5.392327440671e-1 2.092950821088e-1 5.530710882080e-1 4.806734906007e-2 3.733588274732e-2 1.421431333697e-2 3.825358577897e-2 4.881704446309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981756707906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.489954694294e-1 5.523757176188e-1 4.377391446148e-1 6.963882212878e-1 4.190408510194e-1 5.188688896403e-1 1.962755624483e-1 5.293345358665e-1 4.868126030815e-2 3.428791134584e-2 1.379038078871e-2 3.842256248986e-2 4.755620104830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010641743992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825317035191e-1 5.186649544266e-1 4.378303543132e-1 7.468933769931e-1 4.427650963057e-1 5.012644246412e-1 1.960103054608e-1 5.147757021770e-1 4.673748344711e-2 3.268842303699e-2 9.755107628224e-3 3.316841451830e-2 4.755639752422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999505062974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706482747591e-1 5.202262024585e-1 4.376956651635e-1 7.606447345029e-1 4.321257075362e-1 5.164927801427e-1 1.840560939675e-1 5.124358554349e-1 4.862976841747e-2 3.604263001816e-2 2.454663509306e-3 3.091779985231e-2 4.713488721177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989409736430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758052574270e-1 5.223822408569e-1 4.407387839563e-1 7.509498116864e-1 4.516767147958e-1 5.108209445721e-1 1.741153624790e-1 4.987250865752e-1 4.762138872915e-2 3.277588346051e-2 3.103174579361e-3 3.507356243169e-2 4.562152488038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969127992986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808218238087e-1 5.245502881405e-1 4.309308910047e-1 7.018524163993e-1 4.387489607291e-1 5.211975238259e-1 1.867123164588e-1 5.135335243553e-1 4.752798593333e-2 3.524728213399e-2 5.667482582517e-3 3.566898028458e-2 4.666851732945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001058445151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757852939789e-1 5.192274295641e-1 4.505572510171e-1 7.603066197225e-1 4.474421313221e-1 4.984059145671e-1 1.853634805153e-1 5.019464432492e-1 4.687148708219e-2 3.340219910151e-2 3.670498379276e-3 3.124138857937e-2 4.683830807236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963788996239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.494961458067e-1 5.524081882232e-1 4.019172669145e-1 6.746464068405e-1 4.196439833104e-1 5.515929817460e-1 1.969845652822e-1 5.325684280394e-1 4.850929214130e-2 4.055635479366e-2 1.260615630162e-2 3.396853802897e-2 4.889068881007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953056480170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.457182078173e-1 5.571095951661e-1 4.179664059945e-1 6.622828088986e-1 4.021017826518e-1 5.332208246683e-1 1.992497833045e-1 5.490586481789e-1 4.812439231634e-2 3.513555867162e-2 1.492543223863e-2 3.898395782013e-2 4.917908244370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982163120291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788249475771e-1 5.327322376974e-1 4.343591307812e-1 7.026613202857e-1 4.169703215227e-1 5.174830145049e-1 1.860951699420e-1 5.348218651761e-1 4.772020925274e-2 3.333259237684e-2 1.137103719439e-2 3.753575226590e-2 4.825552171430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971386702458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881737948527e-1 5.265896839129e-1 4.321822099914e-1 7.078271698053e-1 4.465687740432e-1 5.145986273047e-1 1.764267430224e-1 5.064001693811e-1 4.727001435659e-2 3.693038887075e-2 9.400233481292e-3 3.118266003148e-2 4.783623340440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990297960191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.578299493091e-1 5.268879102566e-1 4.247385322059e-1 7.428571127820e-1 4.273112886778e-1 5.231726400614e-1 1.948752991374e-1 5.282323024961e-1 4.740877851763e-2 3.183511394185e-2 2.337184583535e-3 3.430405779284e-2 4.850779042841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982830439900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599471340467e-1 5.345987010026e-1 4.238326986095e-1 6.937619995833e-1 4.017774053971e-1 5.334801542172e-1 2.118036114334e-1 5.452176195365e-1 4.861412514761e-2 3.287231496526e-2 1.008433467501e-2 3.855308752273e-2 4.828725376316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988702247511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831425344287e-1 5.224228420022e-1 4.383980309709e-1 7.185164631626e-1 4.299325539567e-1 5.205197607749e-1 1.890071340592e-1 5.147218063133e-1 4.947597003660e-2 3.297552150719e-2 6.998535137333e-3 3.564251798644e-2 4.694857717460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002228075983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853469698187e-1 5.144838529134e-1 4.491365439046e-1 7.760401234471e-1 4.742123150386e-1 4.876235559216e-1 1.699285841431e-1 4.848249955277e-1 4.445660035943e-2 3.119932343598e-2 3.662841110119e-3 3.255991521502e-2 4.875245514758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929384014287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.107141386240e-1 5.873000026551e-1 4.299499155473e-1 5.852208811816e-1 3.884457200369e-1 4.973370042449e-1 2.350666953420e-1 5.649404012135e-1 5.011470693591e-2 4.005139178834e-2 4.290062920673e-2 4.905563863497e-2 4.828688887586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010166952859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789884340534e-1 5.176146203937e-1 4.514463040811e-1 7.455241663989e-1 4.494285243496e-1 5.133427752685e-1 1.893743517059e-1 4.970172355420e-1 4.874972860747e-2 3.485606708876e-2 5.364782570568e-3 3.096317834001e-2 4.749678445896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994147934716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787453496858e-1 5.172958386844e-1 4.389383190523e-1 7.604319940151e-1 4.461527172714e-1 5.099230311979e-1 1.769906449131e-1 5.037848473324e-1 4.721519437632e-2 3.386928406091e-2 2.275121468463e-3 3.158501705478e-2 4.694057560271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992644766720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822708281642e-1 5.176622422475e-1 4.549938163801e-1 7.508942318009e-1 4.404890514176e-1 5.052413544789e-1 1.712756965513e-1 5.040569942395e-1 4.944200504389e-2 3.492695134628e-2 1.997574679360e-3 3.335556934706e-2 4.603845102383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008384857535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818660869906e-1 5.130590089219e-1 4.438945380010e-1 7.739945381940e-1 4.534654546983e-1 5.019740834571e-1 1.830759837500e-1 4.963997446842e-1 4.694226644761e-2 3.122812395995e-2 3.091971139516e-3 3.285456205334e-2 4.653849523795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008411466405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940159489676e-1 5.087985033262e-1 4.580692075181e-1 7.595923516869e-1 4.471445477260e-1 5.065873955086e-1 1.765885368830e-1 4.910575407348e-1 4.944442477940e-2 3.650246892397e-2 3.953296753391e-3 3.128293667594e-2 4.537430692130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000032188191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805652263007e-1 5.164486460547e-1 4.490662790072e-1 7.659555846187e-1 4.417363525478e-1 5.051750305542e-1 1.732765040754e-1 5.038493685164e-1 4.838902560194e-2 3.481447402173e-2 1.967076028266e-3 3.296982199243e-2 4.581879887163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996118740556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666716034212e-1 5.249464206576e-1 4.434338899878e-1 7.319741852056e-1 4.378447107914e-1 5.190490501722e-1 1.912521326271e-1 5.140426524863e-1 4.936186785961e-2 3.400023644401e-2 3.667823720084e-3 3.275603036727e-2 4.711813681578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997133611496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810647683969e-1 5.211349978471e-1 4.392408778272e-1 7.305458781367e-1 4.330499194508e-1 5.088798797171e-1 1.951358090841e-1 5.160412690239e-1 4.695980609288e-2 3.142103649405e-2 9.637678020827e-3 3.650999058079e-2 4.751170082382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984537378444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808606575927e-1 5.176862539563e-1 4.418865568238e-1 7.423351007643e-1 4.377171278711e-1 5.045763515716e-1 1.813726780806e-1 5.155334281796e-1 4.610335413248e-2 3.030764569094e-2 3.002099016906e-3 3.553394005516e-2 4.762218470891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980516797668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774044523971e-1 5.234309249657e-1 4.423957898446e-1 7.362590362280e-1 4.487727002409e-1 5.060136200086e-1 1.745503183904e-1 5.081108164628e-1 4.697388583488e-2 3.290208648445e-2 2.684675053870e-3 3.310626239870e-2 4.791222935779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986669569834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645482763180e-1 5.251884563858e-1 4.352626390910e-1 7.425907401415e-1 4.285079885087e-1 5.188382822519e-1 1.880790453796e-1 5.205079848223e-1 4.820780414077e-2 3.291894925774e-2 2.121146583153e-3 3.264846663832e-2 4.724979031526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925731012376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.208935724756e-1 5.838343698002e-1 4.228948092273e-1 6.194708701966e-1 4.011916732973e-1 5.355894015995e-1 2.018504308231e-1 5.463568492022e-1 4.836949945283e-2 3.679816645984e-2 1.941366725325e-2 4.065650073203e-2 4.841120185616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916779416159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013095004988e-1 5.957770574983e-1 3.926616704190e-1 6.140959345923e-1 4.157967392406e-1 5.534624132823e-1 2.101568599671e-1 5.337312044578e-1 4.810696935013e-2 4.213254186872e-2 2.252718467483e-2 3.883538003557e-2 4.818596027323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004648153738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776914512669e-1 5.178089928403e-1 4.400747231363e-1 7.512319025549e-1 4.380724221922e-1 5.036955362079e-1 1.872680957263e-1 5.237472951215e-1 4.620642702088e-2 3.099378394679e-2 3.011689792949e-3 3.506210618411e-2 4.978372774691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985633876280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703817047999e-1 5.237723662776e-1 4.417259332980e-1 7.370209390051e-1 4.322847280663e-1 5.165226597888e-1 1.836501776303e-1 5.154951857243e-1 4.939967181212e-2 3.337071606711e-2 2.192697600609e-3 3.297022220313e-2 4.684687400707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990669652382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818701460903e-1 5.169070989657e-1 4.365385056859e-1 7.616376358359e-1 4.485564891769e-1 5.086133925644e-1 1.767489872064e-1 5.012606812799e-1 4.735607271315e-2 2.905363416523e-2 2.908961564060e-3 3.298630793541e-2 4.623173919885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000960474944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873080311836e-1 5.136470329664e-1 4.437526938226e-1 7.569129164148e-1 4.487874922613e-1 5.105066822484e-1 1.793738954119e-1 4.990002524065e-1 4.804430031341e-2 3.135995901176e-2 3.396105863586e-3 3.235369085223e-2 4.651742218803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980217433568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764950595254e-1 5.243381552395e-1 4.468636168017e-1 7.315239982490e-1 4.381243660731e-1 5.076366021057e-1 1.754575054558e-1 5.148818202468e-1 4.748396168815e-2 3.355469475021e-2 2.491410116176e-3 3.421295204844e-2 4.715329126799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996877151975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695844794199e-1 5.224693687869e-1 4.496664056079e-1 7.327125541565e-1 4.361174313825e-1 5.114948747088e-1 1.948278157753e-1 5.154206816170e-1 4.847394826891e-2 3.246091899945e-2 3.702272851881e-3 3.207265016655e-2 4.787375023356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901943992519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925265341319e-1 6.024413444237e-1 4.056929353959e-1 5.888494337507e-1 3.954243304427e-1 5.466784974108e-1 2.199269142829e-1 5.464204636959e-1 4.850341552251e-2 3.955933771438e-2 2.602993911711e-2 4.198823613306e-2 4.790261049769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991667012736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886996789131e-1 5.158600340073e-1 4.402742200086e-1 7.384066851737e-1 4.375568670066e-1 5.150110501096e-1 1.776425454884e-1 5.112689013118e-1 4.810350932511e-2 3.361542511468e-2 4.247966739347e-3 3.370901482240e-2 4.727111471518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984064008269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702434230956e-1 5.245773196709e-1 4.370434343963e-1 7.352958899392e-1 4.396038555010e-1 5.134971456586e-1 1.836708463027e-1 5.155096743701e-1 4.750020811090e-2 3.181703434679e-2 2.641175922276e-3 3.483514767661e-2 4.782885327792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985041425212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683715475622e-1 5.247077310513e-1 4.436560405530e-1 7.350845099799e-1 4.339585132303e-1 5.120448774483e-1 1.869434212087e-1 5.163918218222e-1 4.794330205318e-2 3.360640392381e-2 2.432916585761e-3 3.284478051582e-2 4.705555927770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999459887657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853902695053e-1 5.163975591734e-1 4.432995456193e-1 7.368604281220e-1 4.356634224859e-1 5.085258916998e-1 1.915718816055e-1 5.117321719539e-1 4.724169588193e-2 3.329075437338e-2 7.251987277319e-3 3.507886513316e-2 4.715541482654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935487896744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.237574651868e-1 5.798967585454e-1 4.024008822109e-1 6.337360898159e-1 4.234075214706e-1 5.471046531120e-1 2.014840837905e-1 5.306344598972e-1 4.767173036810e-2 4.041945905974e-2 1.928425002426e-2 3.727711753165e-2 4.841342573066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002327340538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765143336991e-1 5.183671933711e-1 4.393767225005e-1 7.531387622041e-1 4.408223290592e-1 5.046988440012e-1 1.855076012010e-1 5.200620343688e-1 4.616552026433e-2 3.064337894788e-2 2.771579010397e-3 3.499537993375e-2 4.926366197677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990017850562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696027920179e-1 5.230766638807e-1 4.475252168115e-1 7.469459841917e-1 4.371222663110e-1 5.058357090193e-1 1.828288917510e-1 5.113501205752e-1 4.787725830414e-2 3.352301874752e-2 2.612522848209e-3 3.438639027934e-2 4.733101582496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994464493666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974389703677e-1 5.088536324166e-1 4.498884371611e-1 7.746781835477e-1 4.564884694318e-1 4.945519617670e-1 1.672604551288e-1 4.898849834731e-1 4.643227101076e-2 2.856422758764e-2 2.693691814989e-3 3.121933953237e-2 4.650987042629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986996516836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935692137580e-1 5.124772319242e-1 4.491177751825e-1 7.573174803189e-1 4.514169625343e-1 4.956864709839e-1 1.689771740724e-1 4.993109054093e-1 4.627040971891e-2 3.048893153555e-2 2.880975582811e-3 3.309057505633e-2 4.639241075907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993953010686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796560419489e-1 5.179738173024e-1 4.626330024952e-1 7.561974955773e-1 4.377943380189e-1 4.878711692229e-1 1.774044264997e-1 5.105647573820e-1 4.676559110605e-2 3.230959275770e-2 2.749324710219e-3 3.492196622021e-2 4.711148744416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014526261563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772965692579e-1 5.185612677000e-1 4.665726577083e-1 7.458190225682e-1 4.402158204204e-1 4.876937958865e-1 1.825207684584e-1 5.302329343691e-1 4.629332974097e-2 2.733813896278e-2 3.627687815770e-3 3.785151520025e-2 5.050275347387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992796547829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822703138874e-1 5.178399095774e-1 4.474064001319e-1 7.428529488477e-1 4.609748152515e-1 4.956293026821e-1 1.805612236219e-1 5.011778887323e-1 4.531768549116e-2 3.296370495671e-2 3.648481944344e-3 3.374949009141e-2 4.840438261281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984797970342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851187810004e-1 5.177062758870e-1 4.474236364709e-1 7.451952176131e-1 4.486607523891e-1 5.056914007382e-1 1.718268839504e-1 5.014095587261e-1 4.776678677883e-2 3.202445881242e-2 2.886774719899e-3 3.281611866419e-2 4.627132459134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997601964661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745971102622e-1 5.192547869612e-1 4.449268684835e-1 7.540021169674e-1 4.406174223297e-1 5.062374014204e-1 1.802766523292e-1 5.131496922015e-1 4.749864722899e-2 3.209418308417e-2 1.795481479684e-3 3.497183179100e-2 4.817977012212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993735523780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773025911460e-1 5.195883674834e-1 4.346988704475e-1 7.511761542123e-1 4.466535795235e-1 5.188403330982e-1 1.765093010590e-1 5.046490216146e-1 4.874255745567e-2 3.472157292622e-2 2.044851838851e-3 3.235799206427e-2 4.645033091034e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974464289796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220422216599e0 3.975104453720e-1 1.194678569798e0 1.125484950662e0 1.810925836944e0 1.253725898474e-1 9.419383436354e-2 -4.185780727374e-2 5.620082331442e-3 1.694332943661e-2 1.162085894822e-2 1.036524306793e-2 3.184139698269e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.256893224493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.942342343861e0 -3.677271541961e-3 1.862062095106e0 1.091685369573e0 1.702773573957e0 -1.596512609903e-1 -5.549046528318e-2 -1.347767203732e-1 5.510113661965e-4 2.897879953541e-3 3.953920935854e-3 3.381468168721e-3 8.412797603011e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.252040326902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.927755850116e0 5.611043704270e-3 1.835136180908e0 1.095024351672e0 1.713543392894e0 -1.534490589731e-1 -5.241256200518e-2 -1.316891734241e-1 6.890472063865e-4 3.170957126472e-3 4.470603343698e-3 3.386085220562e-3 8.036091124335e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243310393035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.799793367255e0 8.257995118920e-2 1.617040049152e0 1.263718096943e0 1.726891069313e0 -9.626006425189e-2 -6.192580449369e-2 -1.114849400744e-1 2.252838444995e-3 7.407286071045e-3 5.293320645755e-3 6.370696305820e-3 1.634526535104e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227653905502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.975465833286e0 -2.028259328120e-2 1.569113540193e0 1.368426384060e0 1.666513695052e0 -1.218902796160e-1 -8.164164029708e-2 -1.354800974425e-1 5.492172736213e-4 2.833073416900e-3 1.184830487391e-3 2.331988642531e-3 5.299537288087e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242289402995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.958222032182e0 -1.037518565242e-2 1.555378358817e0 1.432624187076e0 1.651786681303e0 -1.244093769177e-1 -9.520554381024e-2 -1.342523820778e-1 5.989765994568e-4 3.299813565500e-3 1.076608484024e-3 2.915545201226e-3 6.296882242891e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976071107215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222888746752e0 3.991048540993e-1 1.150636664567e0 1.126970619426e0 1.860213182667e0 1.472429777200e-1 7.819967793924e-2 -5.704919722431e-2 4.897969915556e-3 1.694197406248e-2 1.277393822730e-2 9.351881279946e-3 3.897817782488e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.067445469664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.338812464258e0 3.258639460771e-1 1.741681497665e0 1.152566530176e0 1.449583390389e0 -6.106711725769e-2 5.046575655309e-2 2.882002817164e-2 2.993771372057e-3 1.017540085764e-2 1.112408567528e-2 1.265820065018e-2 3.767515076328e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.958827724253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179464111263e0 4.217965849031e-1 1.154676960941e0 1.116562325327e0 1.839857390408e0 1.624364257600e-1 8.599030608717e-2 -5.137033678292e-2 5.171703781087e-3 1.723612220648e-2 1.338858600385e-2 9.709226595372e-3 3.908317759718e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.138123756086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.620131958061e0 1.909562009779e-1 1.774526723392e0 1.261454491191e0 1.356077168187e0 -6.811110290486e-2 -3.824933404599e-2 5.408140373108e-3 3.462067613386e-3 7.648777753063e-3 7.161741349830e-3 1.432750961385e-2 3.329414524392e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.027474130364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.289214220834e0 3.567907657663e-1 1.698494228798e0 1.131736073572e0 1.435341977111e0 -3.872015444327e-2 6.867052286292e-2 4.358253951053e-2 3.009118328527e-3 1.116019609600e-2 1.085266906776e-2 1.367457636453e-2 3.667396494666e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.936212856194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.141385036494e0 4.405743183335e-1 1.618172874273e0 1.139908347592e0 1.287455801602e0 2.828821942699e-2 8.640934428848e-2 1.398369068885e-1 5.127408551805e-3 1.194264292312e-2 1.609869665111e-2 1.534696863475e-2 5.666290534638e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.070806217866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.378068614905e0 3.132047384700e-1 1.768170319925e0 1.086791773348e0 1.462065856667e0 -5.663094100582e-2 4.704377463456e-2 3.248588024054e-2 3.172748617832e-3 9.536005871461e-3 1.020464198597e-2 1.297871301388e-2 3.714091192604e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994719036644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.252035249955e0 3.829768200175e-1 1.732352325175e0 1.107729558689e0 1.337821960274e0 -2.453777928281e-2 7.562785042961e-2 8.513614918619e-2 3.745102218616e-3 1.061381805548e-2 1.190485951967e-2 1.506304130021e-2 4.250081107166e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.067145576503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.315260883469e0 3.354840252569e-1 1.636420178433e0 1.220428067037e0 1.522175933011e0 -2.340372994248e-2 5.145129048106e-2 -3.058477332192e-2 3.066956874871e-3 9.829425371674e-3 1.042390486816e-2 1.310169774460e-2 3.491717220126e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.087324386644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.358161375464e0 3.132978636569e-1 1.393998815447e0 1.178645050671e0 1.821990129629e0 2.288239417692e-2 4.187074769770e-2 -8.301080666173e-2 4.295136354467e-3 1.392823863046e-2 1.015390982750e-2 8.465471104024e-3 2.646060647109e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.173916522694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.496204862308e0 2.336995799031e-1 1.600030156077e0 1.292091216478e0 1.699937373975e0 -8.350424417514e-2 1.795939192730e-4 -9.554463207353e-2 2.733822642406e-3 9.732818960825e-3 8.455307778652e-3 7.847032161562e-3 2.053634738760e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.909878394268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.103115400113e0 4.612099303218e-1 1.606791917373e0 1.133202953804e0 1.252254506614e0 3.889567519125e-2 1.028365917485e-1 1.551381730619e-1 5.459775712162e-3 1.241233324513e-2 1.626489258466e-2 1.614739281122e-2 6.148851686247e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.388840989117e-2" y3="-1.941756089414e-2" z3="6.312284431855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166455040860e0" y3="6.961207135970e-1" z3="1.031465627897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154322755455e0" y3="2.117135596551e0" z3="-8.126181120287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.432657611919e-2" y3="2.866075847541e0" z3="2.173918764964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.555512140249e0" y3="-4.196603062015e-2" z3="2.372616993785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337011127386e0" y3="6.999429725261e-1" z3="-1.372988823692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264264772861e0" y3="2.148572601975e0" z3="1.838389366255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518144872184e0" y3="2.849622497744e0" z3="2.804610398760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.976231639849e0" y3="-1.224267159793e-2" z3="7.310042612277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.762956507255e0" y3="6.783221991284e-1" z3="2.407917701416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704946545840e0" y3="2.097386757882e0" z3="3.053849050586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932179045749e0" y3="2.832078512422e0" z3="-3.679505019234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432925294431e0" y3="-1.502555258715e-2" z3="4.831459125892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216330450710e0" y3="6.528107647504e-1" z3="9.607301208486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.230577224193e0" y3="2.113668499268e0" z3="-9.865688153919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408166071246e0" y3="2.847931660508e0" z3="2.786168306527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883980431590e0" y3="-3.649991125368e-2" z3="2.044510314754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.693473352655e0" y3="7.524450489136e-1" z3="-2.226230931371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594993410709e0" y3="2.139646291560e0" z3="3.261821896487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845066885422e0" y3="2.828931562383e0" z3="2.514175624849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230035974727e1" y3="-6.637314134324e-3" z3="1.009506775384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107617105888e1" y3="6.628331024742e-1" z3="2.521420011831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107161647145e1" y3="2.115218211989e0" z3="3.672060615147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225771871984e1" y3="2.857555522390e0" z3="3.260323620611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471066084138e1" y3="2.238141820688e-2" z3="6.092702812643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351388938087e1" y3="7.255645326513e-1" z3="8.562192097978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350852983592e1" y3="2.206140416555e0" z3="-1.393555068472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477121898379e1" y3="2.881250962413e0" z3="2.394340843121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723996595577e1" y3="1.691553918681e-2" z3="-1.252785498856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595790283805e1" y3="7.615252573760e-1" z3="-1.064848356190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599385098623e1" y3="2.173240133682e0" z3="2.956514788279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718521141338e1" y3="2.872626687165e0" z3="2.715253279834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969478562166e1" y3="3.590157063277e-2" z3="9.269607856318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846329857760e1" y3="7.484732171908e-1" z3="1.650280318463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844455442077e1" y3="2.136103876730e0" z3="2.709523848359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964705671981e1" y3="2.842833916420e0" z3="-6.151617813161e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739831739612e-2" y3="4.265849209046e0" z3="1.129142723786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208233486037e0" y3="4.970741623671e0" z3="1.227722462867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233764262834e0" y3="6.397516559533e0" z3="2.026926797310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.968002961152e-3" y3="7.109900402967e0" z3="2.028057889446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513597058600e0" y3="4.271312010030e0" z3="1.538826155175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282219132795e0" y3="4.971856873662e0" z3="5.000016559225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259577113432e0" y3="6.380123186068e0" z3="1.058933267964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477376781207e0" y3="7.053358425760e0" z3="2.203705587320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963708759727e0" y3="4.271294555169e0" z3="1.703280298945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.752878652254e0" y3="4.974692094050e0" z3="2.795773954634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717209135942e0" y3="6.376876334774e0" z3="3.252301445193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932247351091e0" y3="7.094389513362e0" z3="2.384610450842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408736307487e0" y3="4.251073555346e0" z3="1.482712278706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165462334055e0" y3="4.982800367242e0" z3="1.704423289485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163804935956e0" y3="6.404734468122e0" z3="2.140778139940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398937265873e0" y3="7.103595408898e0" z3="1.752044713508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849207340788e0" y3="4.245671546229e0" z3="1.052462983688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633213266922e0" y3="4.942936032780e0" z3="6.399576212343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614442807309e0" y3="6.362284378580e0" z3="1.536599151083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845148800413e0" y3="7.046530241769e0" z3="2.110011888832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228182015941e1" y3="4.269559840196e0" z3="2.504700990048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106754226238e1" y3="4.952924173482e0" z3="2.163137005416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107268470641e1" y3="6.369244779661e0" z3="2.620918979073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229205567736e1" y3="7.105178643627e0" z3="2.512710193879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474746374606e1" y3="4.327404468872e0" z3="1.716975218711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352156971576e1" y3="4.995215610768e0" z3="1.999329403580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350904207329e1" y3="6.399470090522e0" z3="1.979480318435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473255469912e1" y3="7.136051427878e0" z3="2.106953152725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720552436099e1" y3="4.299621322992e0" z3="1.102434047668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595724566946e1" y3="5.027079243640e0" z3="5.819797873229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594377389712e1" y3="6.421319159614e0" z3="8.947194448977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714615591568e1" y3="7.185086154958e0" z3="-9.839954914562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970306232914e1" y3="4.267131405778e0" z3="1.924590919611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845593826510e1" y3="4.946874381768e0" z3="1.378655191599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848564166236e1" y3="6.379548732209e0" z3="-1.324768756071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969477459645e1" y3="7.141655239450e0" z3="1.931499809978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.737638245388e-3" y3="8.509572876716e0" z3="2.365474543275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221502579160e0" y3="9.255576194685e0" z3="3.156887983308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232145273893e0" y3="1.067827379659e1" z3="1.951059881494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.213316980071e-2" y3="1.137479368015e1" z3="2.223895953377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516582697526e0" y3="8.460494831352e0" z3="-8.510630822741e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231080622548e0" y3="9.189197868790e0" z3="-1.488641393200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212181810633e0" y3="1.067022443959e1" z3="-1.066496181021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455241837732e0" y3="1.136996692902e1" z3="1.744501697086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.861998092184e0" y3="8.499176458414e0" z3="-1.065177142235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682166402306e0" y3="9.296635868931e0" z3="1.643157337045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672734594605e0" y3="1.070560673340e1" z3="2.088321273984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923399298185e0" y3="1.139192409316e1" z3="1.723814217754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400285663167e0" y3="8.538402290638e0" z3="5.508371242206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128440348003e0" y3="9.283639113581e0" z3="-1.985932121905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137009270482e0" y3="1.070071337262e1" z3="1.906007006735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382164525128e0" y3="1.135146869045e1" z3="2.324256814115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839074122788e0" y3="8.458822266297e0" z3="-9.488434653310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649385229329e0" y3="9.264246659423e0" z3="1.722632918392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627461520754e0" y3="1.063897120127e1" z3="1.964141119005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855355428056e0" y3="1.137161980553e1" z3="1.855940133900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231123190335e1" y3="8.490044748124e0" z3="2.668548621792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111766604076e1" y3="9.213728155561e0" z3="-1.048916087656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109461505500e1" y3="1.067650852753e1" z3="1.534878547493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228989651735e1" y3="1.136932465378e1" z3="9.469654071743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478700602913e1" y3="8.558758966350e0" z3="2.456373823047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356335174604e1" y3="9.209238797087e0" z3="-2.018693315845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354939795019e1" y3="1.068718054308e1" z3="-1.619315534891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475893899675e1" y3="1.138963454358e1" z3="1.763734407041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720062274829e1" y3="8.589779651424e0" z3="2.899361826282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600279200822e1" y3="9.272693672166e0" z3="3.714581846437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598701848830e1" y3="1.069423510177e1" z3="2.600430159450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720370246012e1" y3="1.139505182178e1" z3="1.304166008866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966243166699e1" y3="8.554455618535e0" z3="2.844810090154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843368113936e1" y3="9.258694260020e0" z3="2.082749835637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841787427433e1" y3="1.068514968175e1" z3="8.743801904023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966418163727e1" y3="1.138149400723e1" z3="6.283080991632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.284279105638e-2" y3="1.276073848417e1" z3="1.807105596408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239251266975e0" y3="1.349660767356e1" z3="1.246312502373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.275398665295e0" y3="1.488050629851e1" z3="1.246966826241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.349698792691e-2" y3="1.555789332792e1" z3="-2.142712666614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456895699905e0" y3="1.275102353629e1" z3="1.686968324909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233232484446e0" y3="1.344718500528e1" z3="5.670828841158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296056536060e0" y3="1.485532611096e1" z3="-1.237377480106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480860820416e0" y3="1.559273539543e1" z3="1.971047818459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912232840083e0" y3="1.278899191183e1" z3="9.532137076630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685074736235e0" y3="1.347082337573e1" z3="1.598752973378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696036467871e0" y3="1.488767570175e1" z3="3.092477650118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903859346458e0" y3="1.559450739697e1" z3="3.364686362359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372812996126e0" y3="1.276670472804e1" z3="1.960868045629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144704472082e0" y3="1.348903834167e1" z3="1.080273264942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133883281473e0" y3="1.488349174741e1" z3="2.327983642402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373442033341e0" y3="1.558576953638e1" z3="2.639903810038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845773220086e0" y3="1.276492082140e1" z3="1.561038880668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593241240959e0" y3="1.346118756399e1" z3="2.191220201768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586985664904e0" y3="1.487588833682e1" z3="2.689184010031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846249294142e0" y3="1.556383718733e1" z3="1.886607284503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230289266233e1" y3="1.278551002911e1" z3="8.373796195782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106698733839e1" y3="1.347280060425e1" z3="1.176277373917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108656945138e1" y3="1.488590768498e1" z3="2.645871381997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229231965992e1" y3="1.558413650197e1" z3="2.711916969231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474428436767e1" y3="1.279322504310e1" z3="1.794405303495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352698460281e1" y3="1.349329147415e1" z3="9.698264625059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351192232659e1" y3="1.490155017263e1" z3="2.126249755131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474591763379e1" y3="1.561722941891e1" z3="3.056365754548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720226107085e1" y3="1.279355453798e1" z3="9.631710013861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597029683272e1" y3="1.350440465815e1" z3="1.386818975918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597650489500e1" y3="1.492132607040e1" z3="2.402754762153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721088394344e1" y3="1.560987092470e1" z3="2.345354978517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964591975886e1" y3="1.278267392375e1" z3="1.087498402429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842730175902e1" y3="1.348965035629e1" z3="1.630882146550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843217909034e1" y3="1.490657681757e1" z3="2.979076749185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965015167181e1" y3="1.560503046190e1" z3="2.930472372645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.325312757102e-2" y3="1.706373917118e1" z3="-8.403788567270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254901399366e0" y3="1.776250933327e1" z3="1.466611360858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208141616153e0" y3="1.917680251817e1" z3="7.724090916841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.177553153985e-2" y3="1.985303561347e1" z3="3.789183398095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475696546364e0" y3="1.700425753673e1" z3="1.394619841533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267904785833e0" y3="1.774230044885e1" z3="2.955882539651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273532543366e0" y3="1.913467406986e1" z3="1.344891448054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522439768019e0" y3="1.983234287767e1" z3="8.698384832704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917193198315e0" y3="1.700412090246e1" z3="2.092174833350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717540317529e0" y3="1.771854066663e1" z3="1.028454199784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727094871241e0" y3="1.912344770691e1" z3="-3.426600548957e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945063263596e0" y3="1.983638266018e1" z3="-1.876408432569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363297658719e0" y3="1.700877681068e1" z3="6.945562597893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141080503626e0" y3="1.772683914840e1" z3="1.232949983264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175974215410e0" y3="1.915359453589e1" z3="1.868816597301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389781731433e0" y3="1.984352996977e1" z3="3.372001820344e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842385746868e0" y3="1.700968318744e1" z3="1.042138161814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617740290267e0" y3="1.772181288264e1" z3="3.767500575559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627745421272e0" y3="1.911360256891e1" z3="-1.117392873815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855572436641e0" y3="1.982271557779e1" z3="7.268666497182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230059323041e1" y3="1.699907920142e1" z3="1.429089735049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105757558382e1" y3="1.771302251406e1" z3="1.771011212382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108107855846e1" y3="1.911445587350e1" z3="-1.877741457614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230710921465e1" y3="1.983818439502e1" z3="-1.214464828602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475212324832e1" y3="1.704096778853e1" z3="2.121004035326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352851222945e1" y3="1.774067124990e1" z3="2.513428880323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353040712873e1" y3="1.915771648619e1" z3="9.630840641695e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474274205497e1" y3="1.987218551523e1" z3="4.943247137985e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720548640585e1" y3="1.703799310341e1" z3="1.380521172473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597280145730e1" y3="1.774733326077e1" z3="9.308847602457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598507708904e1" y3="1.915566840375e1" z3="-7.557911107447e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721745013099e1" y3="1.983063861449e1" z3="2.231434733587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965873058884e1" y3="1.704011264715e1" z3="2.194110115217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844664609744e1" y3="1.774298650206e1" z3="8.296503692615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846857396147e1" y3="1.915098180138e1" z3="1.271569761451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967477861323e1" y3="1.987726937577e1" z3="3.002228175298e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.463372832209e-1" y3="1.625338213945e1" z3="-1.391127197588e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.471899200144e0" y3="1.698380749716e1" z3="-1.745718687289e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299596631554e1" y3="1.691132886741e1" z3="-1.725818270068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.903204605895e0" y3="1.443258070733e1" z3="-1.525147507666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.016849928189e1" y3="1.434930530706e1" z3="-1.796982467639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.699272284593e1" y3="1.409685206754e1" z3="-1.782758837782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148095633135e0" y3="9.989959611523e0" z3="-1.382604813224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.764020923103e0" y3="9.098402388730e0" z3="-1.486456418023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354956595214e1" y3="9.908667736301e0" z3="-1.357958818163e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.719563533218e0" y3="8.552833485060e0" z3="-1.391248675984e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042405056598e1" y3="8.698646095456e0" z3="-1.422645009990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783337230097e1" y3="6.870603966133e0" z3="-1.355430356307e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.822158376325e0" y3="2.539759693849e0" z3="-1.353383703396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.601517156735e0" y3="2.474409127444e0" z3="-1.341426176176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385137500878e1" y3="2.653096764291e0" z3="-1.386213014807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.530975873041e0" y3="1.298343826415e0" z3="-1.337207476815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.068994687925e0" y3="1.091806808686e0" z3="-1.441699529406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661691152069e1" y3="4.630287891500e-1" z3="-1.363206973992e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0739,-.0194,.0631;-1.1665,.6961,.1031;-1.1543,2.1171,-.0813;.0343,2.8661,.2174;2.5555,-.042,.2373;1.337,.6999,-.1373;1.2643,2.1486,.1838;2.5181,2.8496,.2805;4.9762,-.0122,.0731;3.763,.6783,.2408;3.7049,2.0974,.3054;4.9322,2.8321,-.0368;7.4329,-.015,.0048;6.2163,.6528,.0961;6.2306,2.1137,-.0987;7.4082,2.8479,.2786;9.884,-.0365,.2045;8.6935,.7524,-.2226;8.595,2.1396,.3262;9.8451,2.8289,.2514;12.3004,-.0066,.101;11.0762,.6628,.2521;11.0716,2.1152,.3672;12.2577,2.8576,.326;14.7107,.0224,.0609;13.5139,.7256,.0856;13.5085,2.2061,-.1394;14.7712,2.8813,.2394;17.24,.0169,-.1253;15.9579,.7615,-.1065;15.9939,2.1732,.2957;17.1852,2.8726,.2715;19.6948,.0359,.0927;18.4633,.7485,.165;18.4446,2.1361,.271;19.6471,2.8428,-.0062;.0374,4.2658,.1129;-1.2082,4.9707,.1228;-1.2338,6.3975,.2027;-.004,7.1099,.2028;2.5136,4.2713,.1539;1.2822,4.9719,.05;1.2596,6.3801,.1059;2.4774,7.0534,.2204;4.9637,4.2713,.1703;3.7529,4.9747,.2796;3.7172,6.3769,.3252;4.9322,7.0944,.2385;7.4087,4.2511,.1483;6.1655,4.9828,.1704;6.1638,6.4047,.2141;7.3989,7.1036,.1752;9.8492,4.2457,.1052;8.6332,4.9429,.064;8.6144,6.3623,.1537;9.8451,7.0465,.211;12.2818,4.2696,.2505;11.0675,4.9529,.2163;11.0727,6.3692,.2621;12.2921,7.1052,.2513;14.7475,4.3274,.1717;13.5216,4.9952,.1999;13.509,6.3995,.1979;14.7326,7.1361,.2107;17.2055,4.2996,.1102;15.9572,5.0271,.0582;15.9438,6.4213,.0895;17.1462,7.1851,-.0984;19.7031,4.2671,.1925;18.4559,4.9469,.1379;18.4856,6.3795,-.1325;19.6948,7.1417,.1931;-.0057,8.5096,.2365;-1.2215,9.2556,.3157;-1.2321,10.6783,.1951;-.0221,11.3748,.2224;2.5166,8.4605,-.0085;1.2311,9.1892,-.1489;1.2122,10.6702,-.1066;2.4552,11.37,.1745;4.862,8.4992,-.1065;3.6822,9.2966,.1643;3.6727,10.7056,.2088;4.9234,11.3919,.1724;7.4003,8.5384,.0551;6.1284,9.2836,-.1986;6.137,10.7007,.1906;7.3822,11.3515,.2324;9.8391,8.4588,-.0949;8.6494,9.2642,.1723;8.6275,10.639,.1964;9.8554,11.3716,.1856;12.3112,8.49,.2669;11.1177,9.2137,-.0105;11.0946,10.6765,.1535;12.2899,11.3693,.0947;14.787,8.5588,.2456;13.5634,9.2092,-.0202;13.5494,10.6872,-.1619;14.7589,11.3896,.1764;17.2006,8.5898,.2899;16.0028,9.2727,.3715;15.987,10.6942,.26;17.2037,11.3951,.1304;19.6624,8.5545,.2845;18.4337,9.2587,.2083;18.4179,10.6851,.0874;19.6642,11.3815,.0628;-.0128,12.7607,.1807;-1.2393,13.4966,.1246;-1.2754,14.8805,.1247;-.0335,15.5579,-.2143;2.4569,12.751,.1687;1.2332,13.4472,.0567;1.2961,14.8553,-.1237;2.4809,15.5927,.1971;4.9122,12.789,.0953;3.6851,13.4708,.1599;3.696,14.8877,.3092;4.9039,15.5945,.3365;7.3728,12.7667,.1961;6.1447,13.489,.108;6.1339,14.8835,.2328;7.3734,15.5858,.264;9.8458,12.7649,.1561;8.5932,13.4612,.2191;8.587,14.8759,.2689;9.8462,15.5638,.1887;12.3029,12.7855,.0837;11.067,13.4728,.1176;11.0866,14.8859,.2646;12.2923,15.5841,.2712;14.7443,12.7932,.1794;13.527,13.4933,.097;13.5119,14.9016,.2126;14.7459,15.6172,.3056;17.2023,12.7936,.0963;15.9703,13.5044,.1387;15.9765,14.9213,.2403;17.2109,15.6099,.2345;19.6459,12.7827,.1087;18.4273,13.4897,.1631;18.4322,14.9066,.2979;19.6502,15.605,.293;-.0233,17.0637,-.084;-1.2549,17.7625,.1467;-1.2081,19.1768,.0772;.0318,19.853,.0379;2.4757,17.0043,.1395;1.2679,17.7423,.0296;1.2735,19.1347,.0134;2.5224,19.8323,.087;4.9172,17.0041,.2092;3.7175,17.7185,.1028;3.7271,19.1234,-.0034;4.9451,19.8364,-.0188;7.3633,17.0088,.0695;6.1411,17.7268,.0123;6.176,19.1536,.0187;7.3898,19.8435,.0034;9.8424,17.0097,.1042;8.6177,17.7218,.0377;8.6277,19.1136,-.0112;9.8556,19.8227,.0727;12.3006,16.9991,.0143;11.0576,17.713,.0177;11.0811,19.1145,-.0188;12.3071,19.8382,-.0121;14.7521,17.041,.2121;13.5285,17.7407,.0251;13.5304,19.1577,.0096;14.7427,19.8722,.0049;17.2055,17.038,.1381;15.9728,17.7473,.0931;15.9851,19.1557,-.0076;17.2175,19.8306,.0223;19.6587,17.0401,.2194;18.4466,17.743,.083;18.4686,19.151,.0127;19.6748,19.8773,.03;-.1463,16.2534,-1.3911;6.4719,16.9838,-1.7457;12.996,16.9113,-1.7258;1.9032,14.4326,-1.5251;10.1685,14.3493,-1.797;16.9927,14.0969,-1.7828;1.1481,9.99,-1.3826;6.764,9.0984,-1.4865;13.5496,9.9087,-1.358;3.7196,8.5528,-1.3912;10.4241,8.6986,-1.4226;17.8334,6.8706,-1.3554;-1.8222,2.5398,-1.3534;5.6015,2.4744,-1.3414;13.8514,2.6531,-1.3862;1.531,1.2983,-1.3372;9.069,1.0918,-1.4417;16.6169,.463,-1.3632;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="39">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.388840989117e-2" y3="-1.941756089414e-2" z3="6.312284431855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166455040860e0" y3="6.961207135970e-1" z3="1.031465627897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154322755455e0" y3="2.117135596551e0" z3="-8.126181120287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.432657611919e-2" y3="2.866075847541e0" z3="2.173918764964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.555512140249e0" y3="-4.196603062015e-2" z3="2.372616993785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337011127386e0" y3="6.999429725261e-1" z3="-1.372988823692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264264772861e0" y3="2.148572601975e0" z3="1.838389366255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518144872184e0" y3="2.849622497744e0" z3="2.804610398760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.976231639849e0" y3="-1.224267159793e-2" z3="7.310042612277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.762956507255e0" y3="6.783221991284e-1" z3="2.407917701416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704946545840e0" y3="2.097386757882e0" z3="3.053849050586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932179045749e0" y3="2.832078512422e0" z3="-3.679505019234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432925294431e0" y3="-1.502555258715e-2" z3="4.831459125892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216330450710e0" y3="6.528107647504e-1" z3="9.607301208486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.230577224193e0" y3="2.113668499268e0" z3="-9.865688153919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408166071246e0" y3="2.847931660508e0" z3="2.786168306527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883980431590e0" y3="-3.649991125368e-2" z3="2.044510314754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.693473352655e0" y3="7.524450489136e-1" z3="-2.226230931371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594993410709e0" y3="2.139646291560e0" z3="3.261821896487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845066885422e0" y3="2.828931562383e0" z3="2.514175624849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230035974727e1" y3="-6.637314134324e-3" z3="1.009506775384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107617105888e1" y3="6.628331024742e-1" z3="2.521420011831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107161647145e1" y3="2.115218211989e0" z3="3.672060615147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225771871984e1" y3="2.857555522390e0" z3="3.260323620611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471066084138e1" y3="2.238141820688e-2" z3="6.092702812643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351388938087e1" y3="7.255645326513e-1" z3="8.562192097978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350852983592e1" y3="2.206140416555e0" z3="-1.393555068472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477121898379e1" y3="2.881250962413e0" z3="2.394340843121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723996595577e1" y3="1.691553918681e-2" z3="-1.252785498856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595790283805e1" y3="7.615252573760e-1" z3="-1.064848356190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599385098623e1" y3="2.173240133682e0" z3="2.956514788279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718521141338e1" y3="2.872626687165e0" z3="2.715253279834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969478562166e1" y3="3.590157063277e-2" z3="9.269607856318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846329857760e1" y3="7.484732171908e-1" z3="1.650280318463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844455442077e1" y3="2.136103876730e0" z3="2.709523848359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964705671981e1" y3="2.842833916420e0" z3="-6.151617813161e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739831739612e-2" y3="4.265849209046e0" z3="1.129142723786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208233486037e0" y3="4.970741623671e0" z3="1.227722462867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233764262834e0" y3="6.397516559533e0" z3="2.026926797310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.968002961152e-3" y3="7.109900402967e0" z3="2.028057889446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513597058600e0" y3="4.271312010030e0" z3="1.538826155175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282219132795e0" y3="4.971856873662e0" z3="5.000016559225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259577113432e0" y3="6.380123186068e0" z3="1.058933267964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477376781207e0" y3="7.053358425760e0" z3="2.203705587320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963708759727e0" y3="4.271294555169e0" z3="1.703280298945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.752878652254e0" y3="4.974692094050e0" z3="2.795773954634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717209135942e0" y3="6.376876334774e0" z3="3.252301445193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932247351091e0" y3="7.094389513362e0" z3="2.384610450842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408736307487e0" y3="4.251073555346e0" z3="1.482712278706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165462334055e0" y3="4.982800367242e0" z3="1.704423289485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163804935956e0" y3="6.404734468122e0" z3="2.140778139940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398937265873e0" y3="7.103595408898e0" z3="1.752044713508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849207340788e0" y3="4.245671546229e0" z3="1.052462983688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633213266922e0" y3="4.942936032780e0" z3="6.399576212343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614442807309e0" y3="6.362284378580e0" z3="1.536599151083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845148800413e0" y3="7.046530241769e0" z3="2.110011888832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228182015941e1" y3="4.269559840196e0" z3="2.504700990048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106754226238e1" y3="4.952924173482e0" z3="2.163137005416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107268470641e1" y3="6.369244779661e0" z3="2.620918979073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229205567736e1" y3="7.105178643627e0" z3="2.512710193879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474746374606e1" y3="4.327404468872e0" z3="1.716975218711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352156971576e1" y3="4.995215610768e0" z3="1.999329403580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350904207329e1" y3="6.399470090522e0" z3="1.979480318435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473255469912e1" y3="7.136051427878e0" z3="2.106953152725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720552436099e1" y3="4.299621322992e0" z3="1.102434047668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595724566946e1" y3="5.027079243640e0" z3="5.819797873229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594377389712e1" y3="6.421319159614e0" z3="8.947194448977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.714615591568e1" y3="7.185086154958e0" z3="-9.839954914562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970306232914e1" y3="4.267131405778e0" z3="1.924590919611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845593826510e1" y3="4.946874381768e0" z3="1.378655191599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848564166236e1" y3="6.379548732209e0" z3="-1.324768756071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969477459645e1" y3="7.141655239450e0" z3="1.931499809978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.737638245388e-3" y3="8.509572876716e0" z3="2.365474543275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221502579160e0" y3="9.255576194685e0" z3="3.156887983308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232145273893e0" y3="1.067827379659e1" z3="1.951059881494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.213316980071e-2" y3="1.137479368015e1" z3="2.223895953377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516582697526e0" y3="8.460494831352e0" z3="-8.510630822741e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231080622548e0" y3="9.189197868790e0" z3="-1.488641393200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212181810633e0" y3="1.067022443959e1" z3="-1.066496181021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455241837732e0" y3="1.136996692902e1" z3="1.744501697086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.861998092184e0" y3="8.499176458414e0" z3="-1.065177142235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682166402306e0" y3="9.296635868931e0" z3="1.643157337045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672734594605e0" y3="1.070560673340e1" z3="2.088321273984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923399298185e0" y3="1.139192409316e1" z3="1.723814217754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400285663167e0" y3="8.538402290638e0" z3="5.508371242206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.128440348003e0" y3="9.283639113581e0" z3="-1.985932121905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137009270482e0" y3="1.070071337262e1" z3="1.906007006735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382164525128e0" y3="1.135146869045e1" z3="2.324256814115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839074122788e0" y3="8.458822266297e0" z3="-9.488434653310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649385229329e0" y3="9.264246659423e0" z3="1.722632918392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627461520754e0" y3="1.063897120127e1" z3="1.964141119005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855355428056e0" y3="1.137161980553e1" z3="1.855940133900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231123190335e1" y3="8.490044748124e0" z3="2.668548621792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111766604076e1" y3="9.213728155561e0" z3="-1.048916087656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109461505500e1" y3="1.067650852753e1" z3="1.534878547493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228989651735e1" y3="1.136932465378e1" z3="9.469654071743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478700602913e1" y3="8.558758966350e0" z3="2.456373823047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356335174604e1" y3="9.209238797087e0" z3="-2.018693315845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354939795019e1" y3="1.068718054308e1" z3="-1.619315534891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475893899675e1" y3="1.138963454358e1" z3="1.763734407041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720062274829e1" y3="8.589779651424e0" z3="2.899361826282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600279200822e1" y3="9.272693672166e0" z3="3.714581846437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598701848830e1" y3="1.069423510177e1" z3="2.600430159450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720370246012e1" y3="1.139505182178e1" z3="1.304166008866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966243166699e1" y3="8.554455618535e0" z3="2.844810090154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843368113936e1" y3="9.258694260020e0" z3="2.082749835637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841787427433e1" y3="1.068514968175e1" z3="8.743801904023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966418163727e1" y3="1.138149400723e1" z3="6.283080991632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.284279105638e-2" y3="1.276073848417e1" z3="1.807105596408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239251266975e0" y3="1.349660767356e1" z3="1.246312502373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.275398665295e0" y3="1.488050629851e1" z3="1.246966826241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.349698792691e-2" y3="1.555789332792e1" z3="-2.142712666614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456895699905e0" y3="1.275102353629e1" z3="1.686968324909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233232484446e0" y3="1.344718500528e1" z3="5.670828841158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296056536060e0" y3="1.485532611096e1" z3="-1.237377480106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480860820416e0" y3="1.559273539543e1" z3="1.971047818459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912232840083e0" y3="1.278899191183e1" z3="9.532137076630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685074736235e0" y3="1.347082337573e1" z3="1.598752973378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696036467871e0" y3="1.488767570175e1" z3="3.092477650118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903859346458e0" y3="1.559450739697e1" z3="3.364686362359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372812996126e0" y3="1.276670472804e1" z3="1.960868045629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144704472082e0" y3="1.348903834167e1" z3="1.080273264942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.133883281473e0" y3="1.488349174741e1" z3="2.327983642402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373442033341e0" y3="1.558576953638e1" z3="2.639903810038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845773220086e0" y3="1.276492082140e1" z3="1.561038880668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593241240959e0" y3="1.346118756399e1" z3="2.191220201768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586985664904e0" y3="1.487588833682e1" z3="2.689184010031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846249294142e0" y3="1.556383718733e1" z3="1.886607284503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230289266233e1" y3="1.278551002911e1" z3="8.373796195782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106698733839e1" y3="1.347280060425e1" z3="1.176277373917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108656945138e1" y3="1.488590768498e1" z3="2.645871381997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229231965992e1" y3="1.558413650197e1" z3="2.711916969231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474428436767e1" y3="1.279322504310e1" z3="1.794405303495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352698460281e1" y3="1.349329147415e1" z3="9.698264625059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351192232659e1" y3="1.490155017263e1" z3="2.126249755131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474591763379e1" y3="1.561722941891e1" z3="3.056365754548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720226107085e1" y3="1.279355453798e1" z3="9.631710013861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597029683272e1" y3="1.350440465815e1" z3="1.386818975918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597650489500e1" y3="1.492132607040e1" z3="2.402754762153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721088394344e1" y3="1.560987092470e1" z3="2.345354978517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964591975886e1" y3="1.278267392375e1" z3="1.087498402429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842730175902e1" y3="1.348965035629e1" z3="1.630882146550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843217909034e1" y3="1.490657681757e1" z3="2.979076749185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965015167181e1" y3="1.560503046190e1" z3="2.930472372645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.325312757102e-2" y3="1.706373917118e1" z3="-8.403788567270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254901399366e0" y3="1.776250933327e1" z3="1.466611360858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208141616153e0" y3="1.917680251817e1" z3="7.724090916841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.177553153985e-2" y3="1.985303561347e1" z3="3.789183398095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475696546364e0" y3="1.700425753673e1" z3="1.394619841533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267904785833e0" y3="1.774230044885e1" z3="2.955882539651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273532543366e0" y3="1.913467406986e1" z3="1.344891448054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522439768019e0" y3="1.983234287767e1" z3="8.698384832704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917193198315e0" y3="1.700412090246e1" z3="2.092174833350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717540317529e0" y3="1.771854066663e1" z3="1.028454199784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727094871241e0" y3="1.912344770691e1" z3="-3.426600548957e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945063263596e0" y3="1.983638266018e1" z3="-1.876408432569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363297658719e0" y3="1.700877681068e1" z3="6.945562597893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141080503626e0" y3="1.772683914840e1" z3="1.232949983264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175974215410e0" y3="1.915359453589e1" z3="1.868816597301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389781731433e0" y3="1.984352996977e1" z3="3.372001820344e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842385746868e0" y3="1.700968318744e1" z3="1.042138161814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617740290267e0" y3="1.772181288264e1" z3="3.767500575559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627745421272e0" y3="1.911360256891e1" z3="-1.117392873815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855572436641e0" y3="1.982271557779e1" z3="7.268666497182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230059323041e1" y3="1.699907920142e1" z3="1.429089735049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105757558382e1" y3="1.771302251406e1" z3="1.771011212382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108107855846e1" y3="1.911445587350e1" z3="-1.877741457614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230710921465e1" y3="1.983818439502e1" z3="-1.214464828602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475212324832e1" y3="1.704096778853e1" z3="2.121004035326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352851222945e1" y3="1.774067124990e1" z3="2.513428880323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353040712873e1" y3="1.915771648619e1" z3="9.630840641695e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474274205497e1" y3="1.987218551523e1" z3="4.943247137985e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720548640585e1" y3="1.703799310341e1" z3="1.380521172473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597280145730e1" y3="1.774733326077e1" z3="9.308847602457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598507708904e1" y3="1.915566840375e1" z3="-7.557911107447e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721745013099e1" y3="1.983063861449e1" z3="2.231434733587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965873058884e1" y3="1.704011264715e1" z3="2.194110115217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844664609744e1" y3="1.774298650206e1" z3="8.296503692615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846857396147e1" y3="1.915098180138e1" z3="1.271569761451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967477861323e1" y3="1.987726937577e1" z3="3.002228175298e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.463372832209e-1" y3="1.625338213945e1" z3="-1.391127197588e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.471899200144e0" y3="1.698380749716e1" z3="-1.745718687289e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299596631554e1" y3="1.691132886741e1" z3="-1.725818270068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.903204605895e0" y3="1.443258070733e1" z3="-1.525147507666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.016849928189e1" y3="1.434930530706e1" z3="-1.796982467639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.699272284593e1" y3="1.409685206754e1" z3="-1.782758837782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148095633135e0" y3="9.989959611523e0" z3="-1.382604813224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.764020923103e0" y3="9.098402388730e0" z3="-1.486456418023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354956595214e1" y3="9.908667736301e0" z3="-1.357958818163e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.719563533218e0" y3="8.552833485060e0" z3="-1.391248675984e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042405056598e1" y3="8.698646095456e0" z3="-1.422645009990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783337230097e1" y3="6.870603966133e0" z3="-1.355430356307e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.822158376325e0" y3="2.539759693849e0" z3="-1.353383703396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.601517156735e0" y3="2.474409127444e0" z3="-1.341426176176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385137500878e1" y3="2.653096764291e0" z3="-1.386213014807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.530975873041e0" y3="1.298343826415e0" z3="-1.337207476815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.068994687925e0" y3="1.091806808686e0" z3="-1.441699529406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661691152069e1" y3="4.630287891500e-1" z3="-1.363206973992e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0739,-.0194,.0631;-1.1665,.6961,.1031;-1.1543,2.1171,-.0813;.0343,2.8661,.2174;2.5555,-.042,.2373;1.337,.6999,-.1373;1.2643,2.1486,.1838;2.5181,2.8496,.2805;4.9762,-.0122,.0731;3.763,.6783,.2408;3.7049,2.0974,.3054;4.9322,2.8321,-.0368;7.4329,-.015,.0048;6.2163,.6528,.0961;6.2306,2.1137,-.0987;7.4082,2.8479,.2786;9.884,-.0365,.2045;8.6935,.7524,-.2226;8.595,2.1396,.3262;9.8451,2.8289,.2514;12.3004,-.0066,.101;11.0762,.6628,.2521;11.0716,2.1152,.3672;12.2577,2.8576,.326;14.7107,.0224,.0609;13.5139,.7256,.0856;13.5085,2.2061,-.1394;14.7712,2.8813,.2394;17.24,.0169,-.1253;15.9579,.7615,-.1065;15.9939,2.1732,.2957;17.1852,2.8726,.2715;19.6948,.0359,.0927;18.4633,.7485,.165;18.4446,2.1361,.271;19.6471,2.8428,-.0062;.0374,4.2658,.1129;-1.2082,4.9707,.1228;-1.2338,6.3975,.2027;-.004,7.1099,.2028;2.5136,4.2713,.1539;1.2822,4.9719,.05;1.2596,6.3801,.1059;2.4774,7.0534,.2204;4.9637,4.2713,.1703;3.7529,4.9747,.2796;3.7172,6.3769,.3252;4.9322,7.0944,.2385;7.4087,4.2511,.1483;6.1655,4.9828,.1704;6.1638,6.4047,.2141;7.3989,7.1036,.1752;9.8492,4.2457,.1052;8.6332,4.9429,.064;8.6144,6.3623,.1537;9.8451,7.0465,.211;12.2818,4.2696,.2505;11.0675,4.9529,.2163;11.0727,6.3692,.2621;12.2921,7.1052,.2513;14.7475,4.3274,.1717;13.5216,4.9952,.1999;13.509,6.3995,.1979;14.7326,7.1361,.2107;17.2055,4.2996,.1102;15.9572,5.0271,.0582;15.9438,6.4213,.0895;17.1462,7.1851,-.0984;19.7031,4.2671,.1925;18.4559,4.9469,.1379;18.4856,6.3795,-.1325;19.6948,7.1417,.1931;-.0057,8.5096,.2365;-1.2215,9.2556,.3157;-1.2321,10.6783,.1951;-.0221,11.3748,.2224;2.5166,8.4605,-.0085;1.2311,9.1892,-.1489;1.2122,10.6702,-.1066;2.4552,11.37,.1745;4.862,8.4992,-.1065;3.6822,9.2966,.1643;3.6727,10.7056,.2088;4.9234,11.3919,.1724;7.4003,8.5384,.0551;6.1284,9.2836,-.1986;6.137,10.7007,.1906;7.3822,11.3515,.2324;9.8391,8.4588,-.0949;8.6494,9.2642,.1723;8.6275,10.639,.1964;9.8554,11.3716,.1856;12.3112,8.49,.2669;11.1177,9.2137,-.0105;11.0946,10.6765,.1535;12.2899,11.3693,.0947;14.787,8.5588,.2456;13.5634,9.2092,-.0202;13.5494,10.6872,-.1619;14.7589,11.3896,.1764;17.2006,8.5898,.2899;16.0028,9.2727,.3715;15.987,10.6942,.26;17.2037,11.3951,.1304;19.6624,8.5545,.2845;18.4337,9.2587,.2083;18.4179,10.6851,.0874;19.6642,11.3815,.0628;-.0128,12.7607,.1807;-1.2393,13.4966,.1246;-1.2754,14.8805,.1247;-.0335,15.5579,-.2143;2.4569,12.751,.1687;1.2332,13.4472,.0567;1.2961,14.8553,-.1237;2.4809,15.5927,.1971;4.9122,12.789,.0953;3.6851,13.4708,.1599;3.696,14.8877,.3092;4.9039,15.5945,.3365;7.3728,12.7667,.1961;6.1447,13.489,.108;6.1339,14.8835,.2328;7.3734,15.5858,.264;9.8458,12.7649,.1561;8.5932,13.4612,.2191;8.587,14.8759,.2689;9.8462,15.5638,.1887;12.3029,12.7855,.0837;11.067,13.4728,.1176;11.0866,14.8859,.2646;12.2923,15.5841,.2712;14.7443,12.7932,.1794;13.527,13.4933,.097;13.5119,14.9016,.2126;14.7459,15.6172,.3056;17.2023,12.7936,.0963;15.9703,13.5044,.1387;15.9765,14.9213,.2403;17.2109,15.6099,.2345;19.6459,12.7827,.1087;18.4273,13.4897,.1631;18.4322,14.9066,.2979;19.6502,15.605,.293;-.0233,17.0637,-.084;-1.2549,17.7625,.1467;-1.2081,19.1768,.0772;.0318,19.853,.0379;2.4757,17.0043,.1395;1.2679,17.7423,.0296;1.2735,19.1347,.0134;2.5224,19.8323,.087;4.9172,17.0041,.2092;3.7175,17.7185,.1028;3.7271,19.1234,-.0034;4.9451,19.8364,-.0188;7.3633,17.0088,.0695;6.1411,17.7268,.0123;6.176,19.1536,.0187;7.3898,19.8435,.0034;9.8424,17.0097,.1042;8.6177,17.7218,.0377;8.6277,19.1136,-.0112;9.8556,19.8227,.0727;12.3006,16.9991,.0143;11.0576,17.713,.0177;11.0811,19.1145,-.0188;12.3071,19.8382,-.0121;14.7521,17.041,.2121;13.5285,17.7407,.0251;13.5304,19.1577,.0096;14.7427,19.8722,.0049;17.2055,17.038,.1381;15.9728,17.7473,.0931;15.9851,19.1557,-.0076;17.2175,19.8306,.0223;19.6587,17.0401,.2194;18.4466,17.743,.083;18.4686,19.151,.0127;19.6748,19.8773,.03;-.1463,16.2534,-1.3911;6.4719,16.9838,-1.7457;12.996,16.9113,-1.7258;1.9032,14.4326,-1.5251;10.1685,14.3493,-1.797;16.9927,14.0969,-1.7828;1.1481,9.99,-1.3826;6.764,9.0984,-1.4865;13.5496,9.9087,-1.358;3.7196,8.5528,-1.3912;10.4241,8.6986,-1.4226;17.8334,6.8706,-1.3554;-1.8222,2.5398,-1.3534;5.6015,2.4744,-1.3414;13.8514,2.6531,-1.3862;1.531,1.2983,-1.3372;9.069,1.0918,-1.4417;16.6169,.463,-1.3632;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0017161</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3521781</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7102582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40070.8688404</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35388.6191889</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1854333</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.8350713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.8813817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7969984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.8616499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.4551731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.6641950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.4850013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.9075912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2492510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.5914816</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.5163054</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2210474</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.8880646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.7099382</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3840550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.6924933</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.0086634</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4236942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.4278938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.6645893</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3587135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.0642097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2103815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1182083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.7501664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.2336304</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4287036</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.6111738</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.6862329</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3806316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.6411684</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.6877763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4619128</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7888226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.1166956</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475703</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.6068787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.8632057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2057556</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.3543984</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.3343101</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3341995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.2448806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.6489929</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3530544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.4867956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.3152346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2807282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.5408349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.7349894</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3954656</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.5149956</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2670264</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3523540</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9273188</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.2703526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3318883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7759712</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.8831102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3202569</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8104532</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.0799161</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2697282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7160726</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.1267396</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3245276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7444289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.3005224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3544045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8683016</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9132096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3295351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8228368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7291557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3230010</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0894136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8871651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3515600</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8222413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7844980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3382298</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8309812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8493808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3484264</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8218648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8517881</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3435111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8227789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8744944</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3393041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8205533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9266871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3430192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8175811</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9513890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3459444</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8116506</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9755590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3474786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8124279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9765769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3482879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8107974</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9633791</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3495810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8099302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9542386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3459271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8056410</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9373763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3494388</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7972397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9011431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3479754</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7895934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8764516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3447517</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7843948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8710932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3459380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7938152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9054157</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3484431</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7833770</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8784288</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3479503</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7829059</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8852736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3465046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7827904</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8884691</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7843089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9012600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3477240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7855573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9083875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3470676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7857291</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9119873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3474587</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7860326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9125291</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3474852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7859303</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9127441</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3474457</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7859638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9122521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3478095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7856363</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9117478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="54">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7853491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9111895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="55">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7853387</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9113386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3472505</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="56">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7852275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9110957</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3476183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="57">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7851510</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9110321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="58">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7851509</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9110028</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475559</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="59">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7851400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9109529</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475927</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="60">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7851312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9109551</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3475728</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.784965</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.186548715121e0 -9.812492840253e-2 -1.287148351007e-1 7.121497548871e-1 -1.525537004295e0 -1.948982531734e-1 -7.743012617658e-1 9.050278461126e-1 -6.860661914447e-1 7.734461611617e-1 5.358518413042e-1 -7.697069903015e-1 2.850638033817e-1 -1.337565499846e-1 -2.720510391232e-1 -1.571690340226e-1 -6.579820237637e-1 2.040715496397e0 7.524206849281e-1 4.947632548782e-2 -8.058363329594e-1 3.524769247751e-1 -2.433347819399e-1 3.258329000730e-1 3.801424121684e-1 -8.159319240001e-1 4.726070222559e-1 -1.161056846171e0 2.045095606069e-1 1.107220366283e-1 4.562879338786e-1 1.022243102775e0 -1.005023018415e0 -3.295757679136e-1 -5.443674384770e-2 -3.832257469755e-1 -1.188019447491e0 -3.540691774246e-1 -2.993703758226e-1 4.202147221712e-1 3.761826847471e-1 -4.419767144224e-1 -5.659847822377e-1 -7.253693377071e-1 3.575817541839e-1 6.081209048633e-1 1.995343994811e-1 -7.833786069972e-1 -2.973419197644e-1 -3.948713567840e-1 
-1.209977219635e-1 -5.528287829728e-1 -7.081078377191e-1 2.491983493143e0 9.930080105701e-1 3.493529167973e-1 -3.277132651539e-1 -3.756855658544e-2 5.914651584176e-1 7.890794348855e-1 3.645542743298e-1 -5.350930535846e-1 2.593962115485e-1 3.001075398919e-1 9.543334943938e-1 3.152238694077e-1 -1.377937063590e-2 4.005939380109e-1 -5.384705986261e-1 1.284179774597e-2 -4.065864821167e-2 -6.175516341503e-1 -1.578110182298e-1 -2.726778671871e-1 -3.195480373251e-1 1.725251044304e-1 -5.994274907327e-1 -3.264585689573e-1 -5.306920890724e-1 -6.849623668162e-1 1.761448885138e0 -9.658630633460e-2 7.400452319503e-1 -8.280186142464e-1 6.757896463054e-2 -5.572717266211e-1 -4.019812343952e-2 -1.639191968530e-1 2.459983203569e-1 2.052033380970e-1 -6.918920279899e-1 -7.910167625693e-2 -7.784339968350e-1 1.312962535505e0 -2.844995253798e-1 2.945933574267e-3 3.638122292053e-1 -5.040323763898e-1 1.648857047647e-1 4.663654989578e-1 5.264893591926e-1 -8.158247640944e-2 -1.889723984078e0 -5.088407439150e-1 -4.812841657882e-1 
1.385224330072e0 2.103130069271e-1 -9.383417787526e-1 1.206505826681e-2 -8.096642060318e-1 1.233790363145e-1 1.521353141827e-3 4.613641489697e-2 2.934739471782e-1 1.014800154624e0 4.277657806001e-1 2.036630784450e-1 4.319097949575e-1 -3.341159578489e-1 3.389837413854e-2 9.714979891445e-3 -2.872012795649e-1 6.321881244610e-1 -4.037681062996e-2 -1.710789158293e-1 6.619273704853e-1 -5.162898636464e-1 1.986200669426e-1 3.184803910884e-1 7.442997260071e-2 7.445587429322e-1 1.034811058230e-1 -2.185806540538e-1 3.399898932027e-1 3.562074828932e-1 -7.553448521314e-1 -6.911208129940e-1 -1.861452270593e-1 8.171265945695e-1 3.726246862558e-1 -2.105951018718e-1 -2.835543825508e-1 -2.038347811536e-1 -4.784688955290e-3 -4.432998961380e-1 3.864386612345e-1 7.049729870284e-2 7.460329807417e-1 -6.248404774458e-1 1.423587331862e-1 1.657428980186e-1 4.217286420952e-1 -8.513344634391e-2 4.306381054825e-3 -4.543242407967e-1 -3.524024138972e-1 3.767103305495e-1 -1.024446458256e0 8.950456707092e-1 -8.913073020055e-1 
5.412188296533e-1 7.840261848797e-1 -3.488609804323e-1 2.818909696599e-1 -1.116384306275e-2 5.358552286536e-1 -5.568712774036e-1 -1.674551881789e-1 -7.236166926828e-2 -6.877613693381e-1 3.741329528933e-1 1.613518175278e-1 4.106516962055e-1 6.282540436289e-2 -1.419146128687e0 4.008772848992e-1 -3.120483055785e-1 -1.052951400423e-1 3.941517825287e-1 4.705888195596e-1 2.220464903358e-1 -1.042148138455e0 5.090063881333e-1 -3.624043513098e-1 3.815989398904e-1 9.759097024543e-3 8.380307254872e-1 1.044052839426e-2 2.250085350328e-1 5.966465312037e-1 -1.897149497775e-1 2.418879260866e-1 3.002162557324e-1 -1.772278618394e-1 5.051841290687e-1 9.248076991961e-1 -4.464357645079e-1 3.705744399569e-1 -5.353285860250e-1 4.737970601903e-1 1.511961928663e-1 1.344263546839e0 -6.057224622699e-1 -1.809217065014e-1 -1.008941716407e0 7.008109459453e-1 -5.572767814992e-2 -3.579572868413e-1 3.478186529812e-1 -4.045955001288e-1 -6.753057099845e-1 1.306718514339e0 -1.804863055256e-1 -7.159518275863e-1 -2.782689825968e-1 
-5.729688736867e-2 -5.079127263357e-1 -5.275558759099e-2 -4.290117888695e-1 6.746407312273e-1 -4.261010634138e-1 -5.975929083452e-1 -1.304774794520e-1 -6.474322149864e-1 1.985432382706e-1 1.000307454333e-3 1.136769545265e-1 -5.597715691464e-1 -4.394358069036e-1 2.149722283038e-1 5.179951092479e-1 -2.121872628851e-1 -2.022853835892e-1 -5.172325225792e-1 4.102487964125e-1 1.018697167633e-1 5.042349036808e-1 2.438400864053e-1 2.698833674141e-1 -2.879280097365e-1 -4.382140668547e-1 -9.180508890968e-2 2.443765537652e-1 -6.629088979065e-2 -1.026251261930e0 -3.769239091434e-1 8.602481647295e-1 -4.063100606652e-1 5.192201543612e-2 -7.282696143506e-1 -4.750316730925e-1 1.328211481162e-1 -2.637533622469e-1 5.561223539106e-2 -1.096440337522e0 7.667794942616e-1 -4.909070731533e-1 -1.229417068482e0 5.370935114345e-1 -5.149690237450e-1 -2.794922599669e-1 -8.704986144767e-1 -2.857920418301e-2 -2.948107877484e-1 6.602800302073e-1 1.246628353626e0 -1.135734245373e-1 -1.392499492102e0 -7.419147887973e-1 -2.990247935739e-1 
2.822312344743e-1 2.291311659619e-1 2.404238217527e-1 2.536361052571e-1 -4.266787517734e-1 -8.799046158299e-2 8.293130588001e-1 1.283897008610e-1 -1.038029598892e0 -1.234216960074e0 2.496097600035e-1 -1.116198698286e0 -3.241946176090e-1 -7.561540073250e-1 -5.910474443379e-1 -2.112344737980e-1 7.834753914479e-1 -1.755746267884e-1 9.651912499501e-1 -1.301677943344e0 3.539265878654e-1 -1.564634686914e0 2.895995012063e-2 -2.652947680407e-1 -6.264595295535e-1 -3.640414248633e-2 6.590549644532e-1 1.272408684103e0 2.359964579160e-1 -2.899318049317e-1 1.213268972904e0 -9.422807792372e-1 -6.606009837447e-1 -1.578756054119e0 2.845623290682e-1 -7.481411843148e-1 -7.725878587542e-1 1.603443953078e-1 -3.965350626487e-2 4.245179519907e-2 -5.962324859212e-1 6.761809314329e-2 3.866938545259e-1 -9.797350980240e-1 -4.460441997312e-1 -6.278699622072e-1 8.070226299768e-1 1.711489278476e-1 9.207155303477e-1 -6.024805530310e-1 6.181865771277e-1 -8.460524998251e-1 -6.732319935582e-1 5.251776825631e-1 1.099313687105e-1 
6.850715812966e-1 -7.595607623201e-1 -2.850360836748e-1 -7.958770585255e-1 5.956511403899e-1 6.830118410188e-1 -1.806782196239e-2 6.096008707337e-1 7.590025003287e-1 3.623425879752e-1 9.897480575778e-1 7.627797185081e-1 2.241088948535e-1 3.654998217765e-1 1.208762872740e-1 -5.284223311580e-1 -1.749003229316e-2 -2.336658790157e-2 2.994446469318e-1 -2.499938071347e0 6.085338467579e-1 1.419909628396e0 9.757373665068e-1 -1.591660314566e-1 5.323553983125e-1 5.486577760902e-1 1.783429665111e-1 3.466810601297e-2 6.768465559515e-1 -2.534994391946e-1 7.825354937673e-2 -2.209594154262e-1 5.125096147023e-1 1.111709121787e-1 -4.898679223539e-1 9.244094207974e-2 2.323824722924e-1 4.743342473931e-2 2.058994889488e-1 -1.633642024426e-1 7.459055907775e-1 6.322330589844e-1 3.246946038569e-1 2.400416809016e-1 -2.161255150975e-1 -2.162279069765e-1 -1.761074687594e-1 -5.641273474341e-1 -2.206097597608e-2 3.828873770558e-1 1.729619758212e-1 2.995708015840e-1 1.332244454132e-1 1.862834981596e-1 8.017611076858e-2 
-2.017768982988e-1 -6.703032275563e-1 1.044227638845e0 -8.521828015345e-1 -3.469693149829e-1 -5.316769569870e-1 2.317964627634e-1 3.263155709233e-1 -3.965001955771e-2 6.393038981264e-2 -2.210795969572e-1 -1.417405172964e-2 -6.309989985877e-1 2.546765621539e-2 2.269341392127e-1 -2.559813573353e-1 5.434391538458e-1 -2.098409780991e-1 -3.906312034295e-1 -4.831442841216e-1 4.547578121626e-1 6.033434166556e-1 6.823508627663e-1 -3.587864646285e-1 2.755873582265e-1 3.648518209540e-1 4.770091881870e-1 -5.799550234059e-1 -1.905288673963e-1 6.277771993416e-1 -2.407339173143e-1 1.104231514053e-1 -6.415685336297e-2 3.185241255739e-2 -5.313028288665e-1 2.412175291127e-1 1.117865050681e-2 -3.430231225783e-1 1.357857037440e0 6.338825685070e-2 7.277023184933e-2 5.925239098810e-1 1.528498022841e-1 5.542252489717e-1 6.291426053094e-1 1.148665837626e-1 2.049546584699e-1 -5.702812952552e-1 -2.237724480783e-1 1.658457903465e-1 1.877601918277e-1 -5.535350608072e-1 8.178821789461e-1 -1.397037521021e0 -9.765632753287e-1 
-3.627249906034e-2 2.650302340445e-1 -1.787930364796e-2 -6.872310726112e-1 -5.469660930694e-1 5.304268743585e-2 6.452208718960e-1 4.925401340294e-1 1.622719564487e-1 1.314691384145e-1 -2.162367878641e-1 -3.824407170500e-2 -3.374041803015e-1 1.311519194296e-1 -1.341772564205e-1 -6.397128342900e-2 -5.486307085259e-1 3.315274830085e-1 -3.863446539968e-1 4.035994720199e-1 1.054225692345e-1 -2.774399674896e-1 2.414234089723e-1 1.184060492567e-2 -3.129674282133e-1 -8.959525833392e-1 2.211249653523e-1 1.452400539263e-1 6.639241745534e-2 4.505378618841e-1 5.519347967328e-1 7.256702851481e-1 4.514240514888e-1 9.941371321681e-1 -8.933715058617e-1 -1.652615283608e0 -4.407443781327e-1 -8.968616538292e-1 -1.768649226172e0 -4.998595038645e-1 3.386666464962e-2 -5.141659614380e-1 6.465532192327e-1 1.232190752384e-1 2.132064170804e-3 -4.643644821255e-2 -6.357068870851e-1 -1.192631185249e-1 -8.194850067380e-2 -5.138344804566e-1 -7.669533385191e-2 -1.957198814375e-2 3.783110133758e-1 3.735620370658e-1 1.969170121857e-1 
2.002442420918e-1 -2.987864798364e-1 1.364321167175e-1 -6.130970178545e-1 -2.091940137438e0 -1.018098935719e-1 -1.538836485250e-1 -9.892604909113e-2 -2.895880197481e-1 3.088307281097e-1 3.597301947405e-1 -1.428342977610e-1 7.203692927915e-1 3.814501731251e-1 6.166878045644e-1 -5.796306210396e-1 -1.234655236900e-1 4.818588242934e-1 -9.386006172041e-1 -1.387024241698e0 2.381106702617e-1 3.872194850731e-1 -4.596872498839e-1 1.233400991625e-2 2.992194462901e-1 3.110288802697e-1 2.279889408684e-1 -4.450489938219e-1 1.694945259629e-1 3.246798879195e-3 -8.352598659253e-1 2.874364253646e-1 4.515823575761e-1 6.393613537152e-1 3.495316312811e-1 3.360972162191e-2 -4.406553247642e-2 -4.634799205593e-1 2.778620971407e-1 -4.827428366999e-2 -2.876641752634e-1 -5.349578458631e-1 -2.866705712221e-1 5.422957558844e-1 -1.356635727947e0 9.250316033408e-2 3.557802946365e-1 6.363286331513e-1 6.940776279235e-1 3.557772547848e-1 1.289721109453e-1 1.873358586982e0 -1.335632950447e0 8.070446477485e-1 1.235675553478e0 3.430593651149e0 
-7.686526538641e-1 1.277298616204e0 3.518576921670e0 -2.819900579931e0 4.354368679615e-3 1.502164742632e0 3.024330204402e-1 5.390919359768e-1 1.229829152738e0 -5.730913474403e-1 -5.410724111590e-1 5.265204699991e-1 7.621115623800e-2 -3.181538976638e-1 1.259097140083e-1 1.004359381338e-1 -8.217884322871e-1 1.325972853434e0 2.100669651984e-1 -5.036451481349e-1 -6.603136638464e-2 9.814452579298e-1 1.293989390948e0 3.671721401849e-1 5.619545298420e-1 9.592064361209e-1 1.710055413639e0 1.453138799383e-1 -2.577482243555e-1 7.403765458631e-1 -1.480807322246e-1 -2.924446402343e-1 1.384397609799e0 -5.325190633560e-1 2.688486096907e-1 4.918360612418e-1 8.833425139655e-1 -4.436616413942e-1 -9.391471805903e-1 -1.002323084842e0 1.587972400807e0 -1.722725167169e0 -4.290694932125e-1 1.625207675312e-1 -2.784979552409e0 -8.773230113213e-3 3.626870876844e-1 -2.089428783801e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.823929661070e-2 -2.815337644628e-1 3.318340101187e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.518576921670e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.725490879284e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.518576921670e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013099063168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122064501738e-1 5.044505361634e-1 4.629351022111e-1 7.771881322195e-1 4.565440386357e-1 4.996986628181e-1 1.579777360415e-1 4.858962720923e-1 4.800267833023e-2 3.144924185575e-2 3.909041403337e-3 2.638862900038e-2 4.645254222279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010268738321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998354627661e-1 5.101032550198e-1 4.626347310962e-1 7.631579436176e-1 4.495012820066e-1 4.840599398236e-1 1.691128717750e-1 5.087188127868e-1 4.667180983434e-2 2.747974305351e-2 4.481900774952e-3 3.521004879199e-2 4.930093697471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959524776627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.701706531393e-1 6.016313344569e-1 3.733133641046e-1 5.606469165942e-1 3.773847254395e-1 5.641508854804e-1 2.982223508316e-1 5.310513489256e-1 5.139097265384e-2 6.194477887086e-2 5.950848045400e-2 5.668436599955e-2 5.342459967681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046095192141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988439275345e-1 5.029261008324e-1 4.556998426394e-1 8.017022727683e-1 4.887358095785e-1 4.964022197213e-1 1.764893173702e-1 4.623111764695e-1 4.960675756499e-2 3.267252580186e-2 6.440178569502e-3 2.740639247371e-2 4.685867081671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010521684492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948870364289e-1 5.204180646245e-1 4.728549904717e-1 7.522194984567e-1 4.892384537978e-1 4.943001907011e-1 1.634706430704e-1 4.672009248082e-1 4.671857884940e-2 3.187573005724e-2 6.528849354720e-3 2.447498685218e-2 4.633373701924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036421154939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.651002037493e-1 5.993409371572e-1 3.666833909522e-1 5.758232747397e-1 3.801879357874e-1 5.252116550981e-1 3.274184034058e-1 5.521575842747e-1 6.146578835080e-2 7.376322580737e-2 7.771902382047e-2 8.049016873868e-2 5.105956305665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925194918972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.429781830332e-1 5.781576754292e-1 4.663693808694e-1 5.909587000404e-1 4.094554837778e-1 4.833565070058e-1 2.043093935227e-1 5.432021171131e-1 4.837515754466e-2 3.174223671540e-2 3.469663539438e-2 4.514130175276e-2 4.645214677293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006168810977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940440269489e-1 5.120821226908e-1 4.464768826722e-1 7.529715404119e-1 4.513410767999e-1 5.064797527837e-1 1.845630861874e-1 4.919708741186e-1 4.766731307796e-2 3.299730960960e-2 5.932829831999e-3 3.152734330096e-2 4.811465254340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986788855546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711042843465e-1 5.228760945189e-1 4.481885894626e-1 7.331090555051e-1 4.362201273364e-1 5.058311116752e-1 1.881704339400e-1 5.144513716210e-1 4.789412082292e-2 3.239110609309e-2 3.855371603458e-3 3.523897722596e-2 4.745821139499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992333986201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722406836733e-1 5.219760325467e-1 4.370755534669e-1 7.269710795601e-1 4.444018609980e-1 5.078283093176e-1 1.979684594338e-1 5.141486358140e-1 4.678442564622e-2 3.290015584763e-2 4.233054512467e-3 3.585348995421e-2 4.995224543055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010092131792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985977876625e-1 5.117294374399e-1 4.547128767493e-1 7.526185956417e-1 5.022751715828e-1 4.985132643575e-1 1.709919159567e-1 4.548012625780e-1 4.667323941927e-2 3.577475746390e-2 6.719595430947e-3 2.933874519945e-2 4.734548231016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963122814781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033103643322e-1 5.814609937508e-1 4.018258207177e-1 5.725784547613e-1 3.951418964828e-1 5.351605651617e-1 2.819232394708e-1 5.278985112116e-1 4.811969963092e-2 5.484513019818e-2 5.726890987675e-2 5.120438354552e-2 5.238484564048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003319099859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140738199269e-1 5.108136236153e-1 4.480979583256e-1 7.395704504243e-1 4.690056673840e-1 5.043924613491e-1 1.613166869163e-1 4.968681937636e-1 4.645880928594e-2 3.084684317733e-2 4.443220327289e-3 2.758414656513e-2 4.984721879833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012819615631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978735383327e-1 5.125436110385e-1 4.740822200020e-1 7.620854190581e-1 4.390786235362e-1 4.696083138053e-1 1.715840904618e-1 5.250187007499e-1 4.549810319303e-2 2.459031643691e-2 4.236255080989e-3 3.511930474846e-2 5.150111918668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982580669753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832686497108e-1 5.950709804097e-1 3.763673308517e-1 5.635635057427e-1 3.762243218749e-1 5.540248866986e-1 3.049833238760e-1 5.337662102290e-1 5.038488794263e-2 6.423046354215e-2 6.528326938403e-2 6.006536911369e-2 5.534747037736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043266935753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820198928824e-1 5.118016828342e-1 4.486218173977e-1 7.770312066967e-1 4.917333768971e-1 5.006144543365e-1 1.934106789685e-1 4.746118920210e-1 4.877812444822e-2 3.316254811730e-2 7.002841177682e-3 2.471160055757e-2 4.976681941795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999999701421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908391003550e-1 5.368124126085e-1 4.520789611573e-1 7.125527366263e-1 5.156620924822e-1 5.032711672614e-1 1.625493592127e-1 4.678418778768e-1 4.457519214263e-2 3.196526837015e-2 1.000313618812e-2 2.393332427316e-2 4.791507286707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.062048558782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.694812287035e-1 5.922253744880e-1 3.901274804090e-1 5.652496546002e-1 3.892899460075e-1 5.113661568068e-1 3.561200672454e-1 5.143061575976e-1 5.979741532426e-2 9.392744497900e-2 8.483706828579e-2 8.928483593049e-2 4.603572840418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996470192567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890011313962e-1 5.483576124351e-1 5.517366992191e-1 6.828555445551e-1 4.578165768667e-1 4.380827927018e-1 1.610798236964e-1 5.039254435095e-1 4.696193518707e-2 2.096829662550e-2 1.223380925735e-2 3.808349315802e-2 4.536703395957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971854436697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919295954799e-1 5.174276551900e-1 4.276334566681e-1 7.078612247560e-1 4.370825848987e-1 5.171021917682e-1 1.903738412627e-1 5.108267403048e-1 4.755619283332e-2 3.544107461327e-2 7.385307785620e-3 3.259679525552e-2 4.863777588073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984923658832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786105414403e-1 5.186013258848e-1 4.421840793760e-1 7.439172763329e-1 4.381366425617e-1 5.069267330664e-1 1.794430755874e-1 5.134447713446e-1 4.735582291207e-2 3.020711445630e-2 2.993379197507e-3 3.522853492882e-2 4.787436174306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988350459465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833553976662e-1 5.176126725550e-1 4.456795207918e-1 7.141664336246e-1 4.383757565279e-1 4.990205492866e-1 1.939919157681e-1 5.237008722489e-1 4.528537596309e-2 3.274449126815e-2 5.148487333415e-3 3.751191448148e-2 5.175707194962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999683404729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887614616612e-1 5.149539257727e-1 4.508700076739e-1 7.596236592160e-1 4.631014169631e-1 4.909305776206e-1 1.733112665570e-1 4.951725194908e-1 4.518718688561e-2 3.180180329874e-2 3.149056877742e-3 3.367218325708e-2 4.914833945472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019812785685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035007885076e-1 5.153872188635e-1 4.721182591302e-1 7.565478806914e-1 4.960663034065e-1 4.876181498903e-1 1.608310202195e-1 4.708764062412e-1 4.547779301288e-2 3.197423550353e-2 6.986610715305e-3 2.509440564887e-2 4.733371385410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011093806084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983264530554e-1 5.085085172658e-1 4.410833982510e-1 7.590964668487e-1 4.659646646570e-1 5.075701533476e-1 1.756755108565e-1 4.930321641243e-1 4.778297185470e-2 3.300331311153e-2 4.299775324292e-3 2.825439172097e-2 4.849602566637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011342220667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.120032686796e-1 5.081617653700e-1 4.681877899279e-1 7.630617401495e-1 4.577385098702e-1 4.825143623518e-1 1.588560827750e-1 5.029031543991e-1 4.802559482453e-2 2.512540370111e-2 3.836255687436e-3 3.377205974916e-2 4.715623318157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028371101151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.624216847372e-1 6.009987183181e-1 3.976549737865e-1 5.559540583367e-1 3.892748039204e-1 5.162940415988e-1 3.388247467847e-1 5.222379344582e-1 4.593054066978e-2 8.124058868879e-2 7.946686840110e-2 7.851242839545e-2 5.955971305561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942675635403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674524867451e-1 5.724932942798e-1 4.613838410107e-1 6.092576264690e-1 4.669522624943e-1 4.979693493365e-1 1.783658681603e-1 5.009929693170e-1 4.596787787096e-2 3.420758973851e-2 2.486777001230e-2 3.447360857771e-2 4.829109139071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983215689375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920356333209e-1 5.864591221136e-1 3.702314432029e-1 6.000993883479e-1 3.911939532340e-1 5.557414728830e-1 2.826724518648e-1 5.253542344818e-1 5.047975062623e-2 6.118340724472e-2 5.915528932656e-2 5.364496072547e-2 5.496458200352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981666153457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943077594696e-1 5.859702071364e-1 4.060110898365e-1 5.683744016719e-1 3.763082894013e-1 5.348410029173e-1 3.009913266369e-1 5.300887740762e-1 4.974370808188e-2 6.011287830396e-2 6.458654233038e-2 5.791047919127e-2 5.241969440291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040814572140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915009970309e-1 5.075191787898e-1 4.947709222568e-1 7.831367732048e-1 4.624939445491e-1 4.547128537770e-1 1.859346144683e-1 4.985454438834e-1 4.677096434338e-2 2.509677878153e-2 7.084442151086e-3 3.336733718839e-2 4.988032171602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978882343277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841545789605e-1 5.191902337607e-1 4.447491054689e-1 7.278582963285e-1 4.532041816348e-1 5.026555469049e-1 1.793591310254e-1 4.993376951181e-1 4.718354116085e-2 3.374737565421e-2 2.851431952521e-3 3.770527009438e-2 4.688595521358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997039808901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856900575388e-1 5.141139087123e-1 4.532806463176e-1 7.603970084407e-1 4.355550365182e-1 4.967405453637e-1 1.777667906272e-1 5.090010311253e-1 4.680541129963e-2 3.307642093160e-2 2.922257001948e-3 3.383164921204e-2 4.785904581216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000872489524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917173248405e-1 5.155099935425e-1 4.515785551965e-1 7.277607815708e-1 4.748300040224e-1 5.075995847978e-1 1.865609841369e-1 4.802547302365e-1 4.929256913439e-2 3.445689818812e-2 6.535426315540e-3 2.897944706892e-2 4.579619047311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026286735515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911232462224e-1 5.099019654058e-1 4.584544837694e-1 7.890728326238e-1 4.729555811687e-1 4.979105219910e-1 1.747130794861e-1 4.705800247464e-1 4.875369185037e-2 3.200006557752e-2 5.908937993147e-3 2.846145300359e-2 4.645085167678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953775808503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.789753530690e-1 5.974546468161e-1 3.795264539726e-1 5.543021829007e-1 3.850504557165e-1 5.556822985550e-1 2.901293632551e-1 5.409526192882e-1 4.959659800642e-2 5.586273626629e-2 6.146149259381e-2 5.295365385889e-2 5.182795420443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982323456038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835188729132e-1 5.186929512040e-1 4.542697756107e-1 7.287081503047e-1 4.395914265512e-1 5.056031260473e-1 1.797466962057e-1 5.039253645316e-1 4.791045808005e-2 3.706267828056e-2 2.967737959387e-3 3.467696421731e-2 4.564925413200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002260389395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785762556252e-1 5.172241334967e-1 4.454078095172e-1 7.578844469979e-1 4.469880588208e-1 5.005383096432e-1 1.824118382541e-1 5.083420182283e-1 4.649987299066e-2 3.398534828305e-2 2.777703154388e-3 3.361503644066e-2 4.800955794239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995397698503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774097488954e-1 5.186210044160e-1 4.367336466113e-1 7.553934260988e-1 4.483712451066e-1 5.105283581881e-1 1.761098772988e-1 5.059328681160e-1 4.681207705423e-2 3.567306076670e-2 1.668022971969e-3 3.378673522834e-2 4.835762775047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995960648379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939756203492e-1 5.112396287548e-1 4.534201191592e-1 7.662702038730e-1 4.456051024685e-1 5.018524110034e-1 1.686346815168e-1 4.930191197471e-1 4.840974256452e-2 3.464858598183e-2 1.861901930702e-3 3.147532812737e-2 4.554820290273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985475526460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875850181560e-1 5.175982674809e-1 4.548900053966e-1 7.369590058130e-1 4.456798439902e-1 4.990005317807e-1 1.717194167795e-1 5.068046018233e-1 4.586035527884e-2 3.497385977150e-2 3.358479253561e-3 3.368635412029e-2 4.735978681580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997030481927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764208509712e-1 5.164696355651e-1 4.483953576503e-1 7.769133131387e-1 4.422654442564e-1 4.995407394754e-1 1.753990544961e-1 5.020078021558e-1 4.747635098236e-2 3.178696917011e-2 2.207941251575e-3 3.147301755781e-2 4.667400525661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988531013076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824741884083e-1 5.198632347680e-1 4.501712497456e-1 7.374233063295e-1 4.513655555326e-1 5.089551655055e-1 1.695391661269e-1 4.997428061329e-1 4.757007573655e-2 3.733369296382e-2 2.469348504041e-3 3.576243017520e-2 4.586079314736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035342482553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847852605451e-1 5.070792928286e-1 4.528196836618e-1 7.983174323023e-1 4.430764924803e-1 4.742022112179e-1 1.914161012707e-1 5.194116824551e-1 4.493337904265e-2 2.739857192032e-2 5.503566968356e-3 3.619049560046e-2 5.020831225925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005720356579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960631307832e-1 5.119137161274e-1 4.535658696112e-1 7.375114504067e-1 4.460418710857e-1 4.921773052407e-1 1.827182830259e-1 5.213383192264e-1 4.738415905741e-2 2.819364195448e-2 5.067899110605e-3 3.518770168007e-2 4.855700926920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995705775481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737297780314e-1 5.204081929988e-1 4.364777721728e-1 7.559905758210e-1 4.455431834969e-1 5.143734903975e-1 1.818394706141e-1 5.044044424503e-1 4.793851294849e-2 3.279454595244e-2 2.170041521972e-3 3.271097962688e-2 4.732478944840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987482812322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769992844497e-1 5.209236122379e-1 4.478848845769e-1 7.292507796632e-1 4.423483005992e-1 5.059425567863e-1 1.836888362908e-1 5.091015953643e-1 4.762163538783e-2 3.491783302294e-2 3.127978740922e-3 3.835050408385e-2 4.732501111856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038990169685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006925238888e-1 4.999490919161e-1 4.716279102172e-1 8.084640536787e-1 4.506470392388e-1 4.569798325427e-1 1.821912907182e-1 5.095988594665e-1 4.511976412627e-2 2.455871312162e-2 6.380616437261e-3 3.456775361208e-2 4.821272072061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980349401406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825393004112e-1 5.196743816856e-1 4.495806435036e-1 7.298129505105e-1 4.397498221060e-1 5.069982650501e-1 1.788516543889e-1 5.064792546292e-1 4.811653688884e-2 3.620700861251e-2 3.439067561458e-3 3.260908071953e-2 4.629143533909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991436890460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831691534569e-1 5.168082148617e-1 4.375279734641e-1 7.528982717646e-1 4.480548741703e-1 5.100669990230e-1 1.759699396335e-1 5.050564278258e-1 4.774037451787e-2 3.256814607338e-2 2.401778312470e-3 3.186460541784e-2 4.731013193853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986989029047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732510395247e-1 5.228331514555e-1 4.463616846213e-1 7.412884762969e-1 4.448774682286e-1 5.038355195564e-1 1.755246050772e-1 5.107248255471e-1 4.661011945914e-2 3.276020812399e-2 1.849619259445e-3 3.978081378371e-2 4.729149811316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031565337039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031594567219e-1 4.964454613896e-1 4.555272693241e-1 8.133114929120e-1 4.574501803930e-1 4.778147151963e-1 1.729096547420e-1 4.941453326741e-1 4.604565769108e-2 3.025974744266e-2 3.854347595056e-3 3.328458550210e-2 4.735743545494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994464772625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713152264926e-1 5.202837660139e-1 4.461793506168e-1 7.545834966376e-1 4.481617111732e-1 5.068723168467e-1 1.818935288641e-1 5.041081421587e-1 4.710004567388e-2 3.181705289321e-2 3.066500478058e-3 3.228541498038e-2 4.679821979639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992653098569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681682525286e-1 5.220792922607e-1 4.416825772875e-1 7.553055170827e-1 4.350555840743e-1 5.047539175631e-1 1.831102000059e-1 5.197174887982e-1 4.693332825306e-2 3.128329359069e-2 2.301245587843e-3 3.377822079335e-2 4.848418074324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989649111777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831914694777e-1 5.184349396134e-1 4.452642172671e-1 7.375426286058e-1 4.460656238004e-1 5.093001973966e-1 1.720315749383e-1 5.084265318769e-1 4.779008227336e-2 3.541275552006e-2 2.108779512332e-3 3.705774069184e-2 4.702257080353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016038653083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913037052297e-1 5.151164826927e-1 4.748644416792e-1 7.572501020132e-1 4.480476328372e-1 4.766714514936e-1 1.752415099886e-1 5.159535815075e-1 4.641379377867e-2 2.553068611917e-2 6.045832048412e-3 3.471234285742e-2 4.888709083794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994478937119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811244902473e-1 5.174442123273e-1 4.437107783257e-1 7.432370231483e-1 4.360633959053e-1 5.106867851753e-1 1.840447623972e-1 5.107958606574e-1 4.960873706117e-2 3.440409837453e-2 3.643130452129e-3 3.311956327564e-2 4.659609977224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988493278922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701782077935e-1 5.227367133032e-1 4.325703389951e-1 7.398022100397e-1 4.342897849785e-1 5.155971669119e-1 1.816790833092e-1 5.250417403991e-1 4.691438862969e-2 3.309415852772e-2 2.218006532560e-3 3.520600211792e-2 4.916547738412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988335491399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771798516002e-1 5.204720177865e-1 4.423938344284e-1 7.445432566662e-1 4.365944272514e-1 5.103961306364e-1 1.792045527325e-1 5.120376979655e-1 4.846854119541e-2 3.411029339402e-2 2.663279016175e-3 3.319282532961e-2 4.707878339706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986958418756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678429071849e-1 5.255301072149e-1 4.354857096818e-1 7.155244561645e-1 4.376735592702e-1 5.230549017874e-1 1.970599111159e-1 5.146896812613e-1 4.970346251875e-2 3.777201265632e-2 2.470726125180e-3 3.367804379594e-2 4.647293997889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988238089537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824557646698e-1 5.190396078800e-1 4.313090087710e-1 7.262614575708e-1 4.289088419984e-1 5.041768521791e-1 1.932197996424e-1 5.318952622520e-1 4.709414881585e-2 3.425609895275e-2 5.704483092126e-3 3.507403108213e-2 4.884273263108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997532637377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785441412892e-1 5.194579911284e-1 4.433230711821e-1 7.421821951339e-1 4.405455254987e-1 5.125844397862e-1 1.819044766276e-1 5.112109075933e-1 4.787460180163e-2 3.511515907305e-2 2.727570677549e-3 3.508989541612e-2 4.697266216863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990528479524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737746340997e-1 5.208052891349e-1 4.331599646777e-1 7.551840955742e-1 4.394730912379e-1 5.195626542209e-1 1.759847310313e-1 5.082357817282e-1 4.889123417537e-2 3.496466856107e-2 1.922996821523e-3 3.210032794000e-2 4.646901032117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998916911052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897678761764e-1 5.137205654627e-1 4.395477513834e-1 7.669111299381e-1 4.487268959346e-1 5.053376728970e-1 1.704023722734e-1 4.990424613317e-1 4.756421330894e-2 3.602410595548e-2 2.095995448373e-3 3.292028206545e-2 4.685558887667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988509704595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901024159995e-1 5.140231824722e-1 4.580001385126e-1 7.529507146850e-1 4.449820815975e-1 4.885868821552e-1 1.729394577146e-1 5.032201840386e-1 4.625314639948e-2 3.093552213764e-2 3.275577334673e-3 3.611035931119e-2 4.713004223657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997257697979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697167395059e-1 5.206565611013e-1 4.512244047628e-1 7.564726268115e-1 4.447355946980e-1 5.045530499859e-1 1.836737110644e-1 5.009809636990e-1 4.803469645981e-2 3.429414392727e-2 3.041767214406e-3 3.358330639153e-2 4.629013235706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008287685212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899536670354e-1 5.121814987971e-1 4.257808029680e-1 7.489776458684e-1 4.632304478127e-1 5.263018714172e-1 1.871279575675e-1 4.907972035669e-1 4.856178638454e-2 3.524375952656e-2 4.719642655852e-3 2.779721252244e-2 4.761418908967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974259363083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.079768819405e-1 5.775713410587e-1 4.026859143451e-1 5.861896327774e-1 3.971013294509e-1 5.359286342735e-1 2.903353115926e-1 5.003862953416e-1 5.102223160716e-2 5.619278144253e-2 6.228747359392e-2 5.485325579886e-2 5.172827986024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011351895703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896614673741e-1 5.160946347046e-1 4.626070561615e-1 7.544877485126e-1 4.462061449992e-1 4.862147322322e-1 1.766715990907e-1 5.123899113509e-1 4.743707961350e-2 2.843275768518e-2 4.931663269118e-3 3.782464545598e-2 4.839245525356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017991037736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020646361540e-1 5.058920355744e-1 4.814298367342e-1 7.752885412920e-1 4.409149782989e-1 4.603911902425e-1 1.715755337686e-1 5.170055977261e-1 4.571982556222e-2 2.669693063501e-2 4.413249628959e-3 3.720648956559e-2 4.939219255332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975809695973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.180539517143e-1 5.724763119614e-1 3.997912459659e-1 5.972544478783e-1 4.117521806965e-1 5.326857338736e-1 2.846849224165e-1 4.853240048674e-1 5.091397193131e-2 6.050631474475e-2 5.796689855978e-2 5.124688890961e-2 5.315282245331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013704754653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017043823379e-1 5.063330403469e-1 4.368700737507e-1 7.575993355634e-1 4.884405685172e-1 5.100063183612e-1 1.832650970809e-1 4.692874097339e-1 4.727037206805e-2 3.312605195204e-2 5.652020707343e-3 2.758419657229e-2 4.656588766141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025218448510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044977104507e-1 5.029676812897e-1 4.734450007453e-1 7.759648108162e-1 4.731783194508e-1 4.934970610678e-1 1.785885235513e-1 4.635190711025e-1 4.875736789331e-2 3.337950718102e-2 6.302310750928e-3 2.725624620488e-2 4.386483800564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994076338839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810425212370e-1 5.186943857431e-1 4.455247272725e-1 7.592313110547e-1 4.571666222811e-1 5.025625485156e-1 1.734428260800e-1 4.931551388288e-1 4.650321776175e-2 3.410042846609e-2 2.431665197330e-3 3.286436400470e-2 4.735658239633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990102088576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698588083354e-1 5.224297739637e-1 4.360132063293e-1 7.384241452137e-1 4.405648027071e-1 5.120271148691e-1 1.892220997153e-1 5.152407889245e-1 4.630666775335e-2 3.391967209019e-2 3.530130872031e-3 3.348512407433e-2 4.907975372787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012428778803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817585713319e-1 5.200311316633e-1 4.657598041892e-1 7.493255934848e-1 4.559819790083e-1 5.072071595383e-1 1.779677696373e-1 4.898421130175e-1 4.897896091003e-2 3.497464501434e-2 5.103790676014e-3 2.877792520265e-2 4.671933512935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.893283298582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.330186611932e-1 5.856020335098e-1 4.249309224928e-1 5.623429640462e-1 3.998370342697e-1 5.504418997200e-1 2.122154593616e-1 5.097758149187e-1 5.286276668874e-2 4.045876426239e-2 2.698410062893e-2 4.536802200835e-2 4.944485548186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988964347970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.086977088879e-1 5.758218840373e-1 3.918293248216e-1 5.950617700496e-1 4.137010724665e-1 5.118595468075e-1 2.902646040083e-1 5.296030429298e-1 5.693824702814e-2 5.396347497036e-2 5.601182480703e-2 5.624304797534e-2 4.896879918022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989072877384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868838654363e-1 5.892337660318e-1 3.865414247138e-1 5.627361325243e-1 3.975642538518e-1 5.173021023695e-1 3.033414168198e-1 5.564020482005e-1 5.475513400429e-2 5.353816743341e-2 6.624237745435e-2 6.626683784726e-2 4.826535069705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013107586485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787675859534e-1 5.162852079601e-1 4.631057938886e-1 7.496546402171e-1 4.416437345351e-1 5.077296086255e-1 1.856238841092e-1 5.021163755715e-1 4.882229980643e-2 3.665819688345e-2 4.963139324291e-3 3.126400573879e-2 4.647311387201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.888507391844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.098080875283e-1 5.949843054645e-1 4.292267515845e-1 5.266456951597e-1 3.897423669395e-1 5.386307441028e-1 2.420469929265e-1 5.242112314562e-1 5.188996642743e-2 4.243541625341e-2 3.452045462508e-2 5.324504338803e-2 5.112033598847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963289612951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953935742400e-1 6.246004207634e-1 4.002337982336e-1 5.714719875412e-1 5.026125002266e-1 5.732734643722e-1 1.898228022787e-1 4.722431911222e-1 5.074407242077e-2 6.095534367965e-2 4.078570961489e-2 3.182605301728e-2 4.932669543995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023684475821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812174750129e-1 5.053664924237e-1 4.409009645326e-1 7.948830692085e-1 4.375356251612e-1 4.841933908721e-1 1.983251820458e-1 5.165296953100e-1 4.468483209592e-2 2.751245887235e-2 3.758962868382e-3 3.747668772321e-2 5.129963969440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983780131867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674245637152e-1 5.262603417195e-1 4.396368692886e-1 7.242520276291e-1 4.346260489488e-1 5.197848979449e-1 1.846848662291e-1 5.160934885351e-1 4.882291285721e-2 3.460162957577e-2 2.036641908181e-3 3.855895807055e-2 4.699688544484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924009471453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.441012975182e-1 5.767084017794e-1 4.222487941152e-1 5.851465663471e-1 4.493998763941e-1 5.293780379112e-1 2.147080690308e-1 4.887186534546e-1 4.587385772174e-2 4.692093063598e-2 3.802554899409e-2 3.478830639060e-2 4.799113115991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988037352017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.756125800813e-1 5.979853350000e-1 3.899855800841e-1 5.860175790054e-1 3.898079679369e-1 5.376148909859e-1 3.072641289723e-1 4.975896178220e-1 5.429510735241e-2 6.720519312840e-2 7.049482275441e-2 6.174305838576e-2 5.242149050779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022975017710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949075991931e-1 5.107550031167e-1 4.915243273329e-1 7.731669535712e-1 4.439497790356e-1 4.559138125694e-1 1.777213908303e-1 5.163049889631e-1 4.473686160807e-2 2.435395252091e-2 6.590923199400e-3 3.470922000087e-2 4.834020576811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986326263754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807886717597e-1 5.204918676223e-1 4.537302298921e-1 7.338439035172e-1 4.343808808445e-1 5.028213916839e-1 1.800108652136e-1 5.130884800077e-1 4.782341714060e-2 3.449798476820e-2 2.764005448744e-3 3.495836335933e-2 4.712620249556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971338402259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.611459519729e-1 6.069037175715e-1 3.697814402488e-1 5.540741878082e-1 3.849861464979e-1 5.626043600608e-1 3.067377807099e-1 5.268656499565e-1 5.247393599940e-2 6.545655735707e-2 6.919415084588e-2 6.054364613864e-2 5.057087709099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021586738916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049723444683e-1 5.092645866027e-1 4.438090004612e-1 7.599624014486e-1 4.931988912591e-1 5.163638849067e-1 1.722353952287e-1 4.567805134778e-1 4.949985448573e-2 3.203988297908e-2 8.541376125142e-3 2.829267593759e-2 4.662593153512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988445848818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725114924267e-1 5.217971398655e-1 4.452238304311e-1 7.270760181509e-1 4.377328692647e-1 5.149321640417e-1 1.955765550341e-1 5.057543414736e-1 4.934909881923e-2 3.657735821050e-2 3.098553042718e-3 3.319239666888e-2 4.562403138899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986571517534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691956158938e-1 5.214406963800e-1 4.336631780536e-1 7.578544480473e-1 4.381223190803e-1 5.171693789383e-1 1.808011008203e-1 5.046208584839e-1 4.833246486104e-2 3.450023179946e-2 2.015637041685e-3 3.303036714359e-2 4.582522099092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052202041069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000386597107e-1 5.078362813634e-1 4.825500217910e-1 8.018056077515e-1 4.995235647122e-1 4.871192965032e-1 1.617759300127e-1 4.471689584862e-1 4.974919950856e-2 3.097504143327e-2 8.973738126694e-3 2.866498318092e-2 4.602075848891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916931805168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.143581889862e-1 5.838752026491e-1 3.987341987097e-1 5.510269576492e-1 4.167126458013e-1 5.359145482453e-1 2.581476493984e-1 5.193247071964e-1 4.615070938018e-2 4.982911449919e-2 4.689967725787e-2 4.463873943907e-2 5.131946595587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021578919491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971897547867e-1 5.059633644824e-1 4.626930546583e-1 7.793594790131e-1 4.577487024569e-1 4.715729941605e-1 1.753172280032e-1 5.068854539234e-1 4.494554219804e-2 2.943688865626e-2 4.145426957052e-3 3.620069358856e-2 5.012033660620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014147870323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971642718565e-1 5.092688592887e-1 4.642569681023e-1 7.521769674745e-1 4.432666489822e-1 5.009466390689e-1 1.801619730201e-1 5.033053943230e-1 4.722729043415e-2 3.442171893062e-2 4.588681853039e-3 2.973218978020e-2 4.763026720833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011473584394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908224116965e-1 5.110258847883e-1 4.605321067839e-1 7.587872218600e-1 4.375399197685e-1 4.996391265693e-1 1.811675901129e-1 5.071196457580e-1 4.792352378230e-2 3.256101299845e-2 6.280964344094e-3 3.022011345633e-2 4.785406247589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960652035226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887269359059e-1 5.905594714597e-1 3.960732673766e-1 5.552492810598e-1 3.881108404994e-1 5.166207482238e-1 2.893865323808e-1 5.643396569867e-1 5.155396520896e-2 4.616115003204e-2 6.396747392897e-2 6.148942472338e-2 4.841328744005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000987451765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.699326856533e-1 5.952157756000e-1 3.728839309096e-1 5.759960122891e-1 3.927027213045e-1 5.215027527974e-1 3.116998526867e-1 5.610115530391e-1 5.843224120361e-2 6.133918183916e-2 6.370716010713e-2 6.561811118484e-2 5.094547315064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014723395022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915277551445e-1 5.120012060871e-1 4.597054361829e-1 7.624882945998e-1 4.517606385989e-1 5.056554693433e-1 1.792350217866e-1 4.904174998649e-1 4.789791894584e-2 3.358041224893e-2 5.695161444722e-3 2.798875248246e-2 4.676982829182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012592573841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798997210681e-1 5.198288100952e-1 4.852207639112e-1 7.379450149958e-1 4.464264935960e-1 4.647552066158e-1 1.897531289528e-1 5.239636216356e-1 4.551927574660e-2 2.573870445167e-2 6.288694798999e-3 3.723935968181e-2 5.001377829105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998321860338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608747153408e-1 5.277279408712e-1 4.448555287426e-1 7.492424356245e-1 4.517776973741e-1 5.064777051983e-1 1.843271045383e-1 5.042707686448e-1 4.754233849856e-2 3.450329924874e-2 2.521560505588e-3 3.600410445715e-2 4.819666129333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985422859586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754113496487e-1 5.218604306148e-1 4.395008708796e-1 7.438948531843e-1 4.426795977018e-1 5.048753815240e-1 1.819290915113e-1 5.101602235066e-1 4.590978199876e-2 3.268327953671e-2 3.290011995897e-3 3.487200010974e-2 4.835598737378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000337966733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641841844451e-1 5.219196782606e-1 4.349926391537e-1 7.514064528993e-1 4.386384067493e-1 5.186863753508e-1 1.922558391897e-1 5.151982018426e-1 4.793018934902e-2 3.086636345033e-2 2.888401690665e-3 3.340725482032e-2 4.796397953121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994710844197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740596054392e-1 5.205348896381e-1 4.485308081179e-1 7.504218227840e-1 4.418757920843e-1 5.030508550666e-1 1.812508843558e-1 5.102529152576e-1 4.694841440906e-2 3.317039944810e-2 2.561901479310e-3 3.417396984239e-2 4.787858627501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987729516549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765091348194e-1 5.209299891773e-1 4.463251647070e-1 7.440697370339e-1 4.360342925252e-1 5.029602151019e-1 1.825767293066e-1 5.135893040324e-1 4.743363840666e-2 3.248558874153e-2 3.519460015630e-3 3.405337851519e-2 4.724288416643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984720993838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839798861427e-1 5.178488098699e-1 4.453613813902e-1 7.523069750701e-1 4.386804080153e-1 5.021633520912e-1 1.690732799417e-1 5.128618868166e-1 4.663006222969e-2 3.214015272140e-2 2.333112119986e-3 3.358510714203e-2 4.775658028690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989561333887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724510802401e-1 5.237478361973e-1 4.474082339164e-1 7.393340339460e-1 4.404522941921e-1 5.147136327297e-1 1.774428583940e-1 5.085682041360e-1 4.822077625381e-2 3.523563958047e-2 2.336803573296e-3 3.262900841135e-2 4.702093231640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007863334816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809704277710e-1 5.140263586437e-1 4.516559947547e-1 7.681348179175e-1 4.409906911313e-1 5.063823186216e-1 1.821584672083e-1 4.991377429595e-1 4.996834551129e-2 3.466788373395e-2 3.021136627835e-3 3.056671417673e-2 4.618243575904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990457961488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725684533155e-1 5.217006207416e-1 4.367720673108e-1 7.485104976819e-1 4.396434129149e-1 5.211899674345e-1 1.794767676557e-1 5.039415251761e-1 4.955401448957e-2 3.742053596878e-2 1.896004159436e-3 3.222919162434e-2 4.555490301504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007959136949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901975573830e-1 5.116778159816e-1 4.524759849869e-1 7.344681136855e-1 4.565588925214e-1 5.167452565859e-1 1.985207451692e-1 4.868710509831e-1 4.793156883952e-2 3.321924037750e-2 6.351759257472e-3 2.690635695257e-2 4.603479422489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035191486818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.194143263632e-1 5.723739842601e-1 3.962044019087e-1 6.327411949458e-1 3.748159002209e-1 4.919963496096e-1 2.864371889521e-1 5.528510305041e-1 6.059975661854e-2 6.167170947243e-2 6.708439246854e-2 6.831510404821e-2 5.068614744582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008241482422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820152776299e-1 5.190597549199e-1 4.220653222769e-1 7.379764667700e-1 4.330492087487e-1 5.332992237511e-1 1.953247230059e-1 5.105731287725e-1 4.936950853145e-2 3.968485916466e-2 6.558650732827e-3 3.181390756812e-2 4.745145055018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943337961768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588218888196e-1 5.617610675894e-1 4.336671462767e-1 6.082635532812e-1 4.144292057153e-1 5.267591584324e-1 1.939258379208e-1 5.501694189394e-1 5.029352383177e-2 3.430143405330e-2 2.034869992741e-2 4.284706452650e-2 4.774996245437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927994562132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.400200142888e-1 6.272461874267e-1 3.930455044512e-1 5.590339992486e-1 3.780015137046e-1 5.418812105812e-1 2.781169345316e-1 5.372309034733e-1 5.269690812010e-2 5.725761366785e-2 5.638496610639e-2 5.657637750350e-2 5.050242902839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989922916606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713904933091e-1 5.425137311283e-1 4.387967230862e-1 6.922894984141e-1 4.716361054666e-1 5.216689029559e-1 1.894165876277e-1 4.873698673264e-1 4.662103139680e-2 3.799959330318e-2 1.394531071401e-2 2.816558055376e-2 4.810949132406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985643414991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635250001151e-1 5.264151623056e-1 4.353590536397e-1 7.424016325805e-1 4.284859115440e-1 5.186049525145e-1 1.839267477598e-1 5.232253511816e-1 4.783192954346e-2 3.093800167909e-2 2.125509762357e-3 3.426877314391e-2 4.853538922146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970800956649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818334217460e-1 5.238615585194e-1 4.404754273145e-1 7.056722503488e-1 4.207913105889e-1 5.126738986170e-1 1.881108536659e-1 5.254020747788e-1 4.744415569744e-2 3.471028599851e-2 6.194763326774e-3 3.579777193047e-2 4.783318411677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002210759391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811415051109e-1 5.171742908879e-1 4.417378108473e-1 7.472045802827e-1 4.337334646581e-1 5.071908655239e-1 1.902232989475e-1 5.156816152626e-1 4.673853239297e-2 3.025556355238e-2 5.733501880954e-3 3.684052481902e-2 4.855520522477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993888058436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722841792815e-1 5.225412779776e-1 4.460084610831e-1 7.418735702603e-1 4.449682786450e-1 5.056145080404e-1 1.852806290983e-1 5.090464996018e-1 4.689491752168e-2 3.379009750119e-2 3.595410900742e-3 3.468108712084e-2 4.730914140392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990200709379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759497208150e-1 5.186342297158e-1 4.344748981115e-1 7.582504025837e-1 4.347773117128e-1 5.130969944056e-1 1.787865721047e-1 5.141121046787e-1 4.749705579287e-2 3.257650302004e-2 2.144269226060e-3 3.253907257557e-2 4.736157463706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992882652201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732526840447e-1 5.210893039535e-1 4.411171780240e-1 7.558272673659e-1 4.437388961786e-1 5.149512386479e-1 1.791358593750e-1 5.022550796002e-1 4.817603590699e-2 3.263629700077e-2 2.689942397148e-3 3.200627761253e-2 4.600659209391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980675845496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782835943637e-1 5.215145476157e-1 4.346538530131e-1 7.181902870349e-1 4.360789124186e-1 5.194837757261e-1 1.941271899706e-1 5.106794300432e-1 4.792639155380e-2 3.504725369501e-2 4.750859003215e-3 3.359155550871e-2 4.634819554940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001367501346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906287816794e-1 5.149945048056e-1 4.454598157441e-1 7.530604112327e-1 4.403878088438e-1 4.932283758783e-1 1.811675450960e-1 5.149128396526e-1 4.616797796279e-2 3.113212978037e-2 7.566742149904e-3 3.509938165753e-2 4.756118686322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993183113981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804738558685e-1 5.235908881582e-1 4.173985755487e-1 7.240221958677e-1 4.327680336733e-1 5.378040837522e-1 1.910326606371e-1 5.114245936733e-1 4.841136679507e-2 3.995575453757e-2 8.158351484713e-3 3.090015527708e-2 4.724259870763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980507721260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870652226000e-1 5.210149043795e-1 4.380296144080e-1 7.126813468749e-1 4.314137660662e-1 5.151306259889e-1 1.819952508546e-1 5.210345537876e-1 4.732612319760e-2 3.398657166002e-2 5.956865976781e-3 3.677980966611e-2 4.809306579996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994495947794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859727461476e-1 5.185231681170e-1 4.425093526327e-1 7.351988121939e-1 4.251755965004e-1 5.119531044734e-1 1.888018092156e-1 5.166901933926e-1 4.802271890194e-2 3.059327065123e-2 6.630071970068e-3 3.694561167485e-2 4.747949192275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938334341105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.629280555672e-1 5.531196512336e-1 4.251621605508e-1 6.585399833823e-1 4.299259629112e-1 5.223212116884e-1 1.743846457583e-1 5.286861612708e-1 4.612380497241e-2 3.780299887826e-2 1.409744394443e-2 3.550129899016e-2 4.974096195716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000755246045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761348967827e-1 5.170317378319e-1 4.429556577517e-1 7.720918300489e-1 4.318496001540e-1 5.061498039441e-1 1.807020637752e-1 5.120586937662e-1 4.787071521290e-2 3.359764775177e-2 2.352003857978e-3 3.058357182519e-2 4.737702334256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942857668661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.395100308790e-1 5.605356807055e-1 4.117496238314e-1 6.588929277128e-1 4.044162452858e-1 5.325559390298e-1 2.022828634340e-1 5.463276477864e-1 4.799353104619e-2 3.736272730329e-2 1.479225815214e-2 3.807899068844e-2 4.835920280580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979041894845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.419163825319e-1 5.591740483423e-1 4.396362864228e-1 6.831148591063e-1 4.096211619250e-1 5.187561643347e-1 2.000396111447e-1 5.405314792787e-1 4.859705012142e-2 3.454335127560e-2 1.452945231997e-2 4.022546132283e-2 4.835658671892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016940155935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759202522830e-1 5.221489804955e-1 4.506212859988e-1 7.493569238348e-1 4.393788849266e-1 4.919363529517e-1 1.973440262611e-1 5.202269419681e-1 4.648224202634e-2 3.182046788842e-2 9.971512900957e-3 3.375285222110e-2 4.797943217829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003552053760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704410940889e-1 5.200150905949e-1 4.377617155500e-1 7.643544297515e-1 4.353959502659e-1 5.143175389480e-1 1.839315620181e-1 5.121812871571e-1 4.861232367602e-2 3.606706193014e-2 2.242335764412e-3 3.088474733576e-2 4.734691667917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988645001361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701081432143e-1 5.242650408073e-1 4.364043468721e-1 7.417389111132e-1 4.427241707065e-1 5.160795872549e-1 1.786107359903e-1 5.116891306154e-1 4.751503389097e-2 3.336838657162e-2 2.580723596166e-3 3.671454069155e-2 4.684625003655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971298239139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746903686486e-1 5.266192240737e-1 4.302082830926e-1 7.007890528493e-1 4.364150171959e-1 5.218356347132e-1 1.909385887572e-1 5.177267733310e-1 4.762196039540e-2 3.563180862504e-2 5.055707363509e-3 3.667277994418e-2 4.709304014950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997626849627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834272164902e-1 5.161724681322e-1 4.541406406043e-1 7.623772352656e-1 4.438560181146e-1 4.941605478588e-1 1.811438055996e-1 5.014060101311e-1 4.668083987851e-2 3.305465125494e-2 3.607524721072e-3 3.100964598616e-2 4.659024559018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961349784230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.482653828726e-1 5.544774716031e-1 3.972990903473e-1 6.685085131618e-1 4.265290884811e-1 5.546907208276e-1 1.971373223891e-1 5.283346299456e-1 4.826108415168e-2 4.142931711961e-2 1.342747646319e-2 3.364894664424e-2 4.934074022313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949971838048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.489313230314e-1 5.581717547294e-1 4.181894931479e-1 6.617578626625e-1 4.104693987940e-1 5.344218092633e-1 1.926896711406e-1 5.392130252075e-1 4.865631654471e-2 3.577494985000e-2 1.527279681064e-2 3.841827974882e-2 4.800515711692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980609338257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714920911705e-1 5.374090523472e-1 4.341630263348e-1 6.976472137133e-1 4.144412740492e-1 5.170262835667e-1 1.896326381547e-1 5.392783083583e-1 4.768517245448e-2 3.345554390171e-2 1.180332990537e-2 3.793745286977e-2 4.863795143138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974447838193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734001287328e-1 5.316089318387e-1 4.239802631590e-1 7.018715152037e-1 4.358151692828e-1 5.244314703198e-1 1.888164545567e-1 5.192435680277e-1 4.747331321076e-2 3.756764144634e-2 9.356079774703e-3 3.241258601491e-2 4.847071662489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992763232753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693351634134e-1 5.214560740513e-1 4.289258422999e-1 7.556222649947e-1 4.371476701523e-1 5.197884742393e-1 1.842549027900e-1 5.144972805222e-1 4.794514965284e-2 3.148485791841e-2 2.154361720069e-3 3.245054257159e-2 4.770064842708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979161882752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780588203081e-1 5.279041639934e-1 4.305024220837e-1 7.080739492479e-1 4.146666233171e-1 5.183494094775e-1 1.946466344279e-1 5.319490023774e-1 4.761051286256e-2 3.145695412836e-2 1.042930529271e-2 3.781139398019e-2 4.770269125561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992975464251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811227681762e-1 5.230265128532e-1 4.445377982738e-1 7.220715210343e-1 4.274582460021e-1 5.092514888460e-1 1.891434381681e-1 5.245877092875e-1 4.780861990544e-2 3.165399791814e-2 6.798623127833e-3 3.706195129255e-2 4.845278936576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997783835041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689276960524e-1 5.219080520240e-1 4.404314752682e-1 7.570786836987e-1 4.569568224956e-1 5.040459828726e-1 1.839611965197e-1 5.003293915453e-1 4.569966546109e-2 3.312845911359e-2 3.111810539451e-3 3.375371456776e-2 4.845088488259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956030609627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.147379831592e-1 5.784022208100e-1 4.241500386708e-1 6.051156922044e-1 3.893184441450e-1 4.801851905354e-1 2.524290960044e-1 5.607825773653e-1 5.135378248203e-2 4.596551505362e-2 5.072487847128e-2 5.375255460747e-2 4.911263611842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008486878282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873780319632e-1 5.149507720263e-1 4.570135565765e-1 7.489644783167e-1 4.531669921754e-1 5.072276838732e-1 1.812489531129e-1 4.933778138908e-1 4.860812970088e-2 3.372616176962e-2 5.399417487087e-3 3.030087974584e-2 4.712400764383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995343856988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753714903220e-1 5.190937646807e-1 4.454488865040e-1 7.578205837756e-1 4.370982521621e-1 5.049173887975e-1 1.785170016959e-1 5.141141225563e-1 4.699477507172e-2 3.303988053283e-2 1.959389671649e-3 3.299103476265e-2 4.797728645518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997197957736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774005141124e-1 5.187434703820e-1 4.519794065575e-1 7.502340553346e-1 4.386938653710e-1 5.087489682089e-1 1.752878501577e-1 5.084604282734e-1 4.944118150361e-2 3.626780801373e-2 1.904150098749e-3 3.387402817668e-2 4.616223154604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007332058530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834907778151e-1 5.128464620737e-1 4.464419265328e-1 7.767907172008e-1 4.540077453069e-1 5.003472751913e-1 1.792058755681e-1 4.931613530367e-1 4.746537047810e-2 3.191046590727e-2 3.101333351273e-3 3.224714721198e-2 4.631560885621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006739303491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974961034207e-1 5.085941367606e-1 4.658882845169e-1 7.550270922087e-1 4.474515502192e-1 5.040195430702e-1 1.727219018148e-1 4.892846535018e-1 4.960146938826e-2 3.662910137558e-2 4.113802944227e-3 3.071671119295e-2 4.519495307723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005394800672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863671642578e-1 5.128144433829e-1 4.524790794391e-1 7.747452579847e-1 4.422840475557e-1 5.031360721687e-1 1.704563305571e-1 4.998713058284e-1 4.867414106751e-2 3.462422005906e-2 1.763974420256e-3 3.271079712962e-2 4.546796682137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993387846852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740456213241e-1 5.215480226236e-1 4.437939379478e-1 7.431300366598e-1 4.390583349790e-1 5.127916233151e-1 1.825573265197e-1 5.113760995698e-1 4.883880499702e-2 3.321898100396e-2 3.214992976871e-3 3.284743894007e-2 4.696662599516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001728676010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837610896487e-1 5.203909217340e-1 4.369254495129e-1 7.346139576564e-1 4.451186576650e-1 5.129010991733e-1 1.923446549619e-1 5.043636001559e-1 4.728160522396e-2 3.181213540434e-2 9.859192621245e-3 3.544754265743e-2 4.690876959492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987815433264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768556113426e-1 5.184106951050e-1 4.353793296253e-1 7.425722000053e-1 4.395810574536e-1 5.136145370757e-1 1.857348749962e-1 5.126045274565e-1 4.680830734899e-2 3.122081855074e-2 2.888167897289e-3 3.475613212156e-2 4.738917428549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987065694931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650915944563e-1 5.279963252214e-1 4.366710712475e-1 7.245708167997e-1 4.419175213813e-1 5.192948399615e-1 1.856783650427e-1 5.181543241193e-1 4.803698737713e-2 3.491931211759e-2 2.392487736586e-3 3.388117083649e-2 4.846087863364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982922703079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752691317491e-1 5.203915974756e-1 4.403687070373e-1 7.525280098453e-1 4.329506505515e-1 5.063045139010e-1 1.783469033345e-1 5.158603349976e-1 4.683252438385e-2 3.176564426316e-2 2.089332171683e-3 3.295635310901e-2 4.725900025925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912015028448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.172376291956e-1 5.894998759979e-1 4.193242193952e-1 5.947601998451e-1 4.018942278468e-1 5.369412973957e-1 2.078428976187e-1 5.441485914953e-1 4.803683817183e-2 3.833020343010e-2 2.418829440884e-2 4.171690393583e-2 4.809384971137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.900860427757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833777470808e-1 6.072279003774e-1 3.798532747582e-1 5.782306690571e-1 4.098492302264e-1 5.614637223287e-1 2.269652730963e-1 5.390827503605e-1 4.805194028718e-2 4.686198068061e-2 2.941294831028e-2 4.139476566210e-2 4.908822553137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011345623323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804671651155e-1 5.155129346036e-1 4.420416929826e-1 7.572831204798e-1 4.384499123326e-1 5.023221124155e-1 1.856220492818e-1 5.236610963248e-1 4.668843047503e-2 3.119172984174e-2 3.104010868156e-3 3.496395406268e-2 5.003741453886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984803957923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760379673674e-1 5.208120559242e-1 4.394497350191e-1 7.438774010861e-1 4.376108318834e-1 5.150137434917e-1 1.785434409827e-1 5.091952471233e-1 4.993692521829e-2 3.351161516157e-2 2.149873458707e-3 3.243225239904e-2 4.623286880707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991134437568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813640518970e-1 5.171785214885e-1 4.382824933701e-1 7.631413169787e-1 4.478259999209e-1 5.009813482109e-1 1.763498788136e-1 5.073878363264e-1 4.640237397369e-2 2.778666996205e-2 2.512695053521e-3 3.441977586319e-2 4.750147570904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003368477925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840045237603e-1 5.143425028535e-1 4.442929412272e-1 7.579339467335e-1 4.467326854026e-1 5.152159812698e-1 1.819547142660e-1 4.963845553467e-1 4.898324562843e-2 3.216317793558e-2 3.350187427695e-3 3.186256160656e-2 4.614745446710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983273991805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775200930849e-1 5.235122933868e-1 4.434417545861e-1 7.293235481467e-1 4.398906483630e-1 5.155036926405e-1 1.763683868239e-1 5.120001999550e-1 4.860763511643e-2 3.457016526325e-2 2.237818876127e-3 3.359469567851e-2 4.670305988391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996344718039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816167555617e-1 5.171805583326e-1 4.501685641594e-1 7.481015517613e-1 4.449329360539e-1 5.051600575187e-1 1.819299119755e-1 5.050321596460e-1 4.905130523529e-2 3.194591822209e-2 3.318173268724e-3 3.063544968833e-2 4.727137661518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.885450302809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.767972333469e-1 6.115829527649e-1 3.970031473615e-1 5.586427635858e-1 3.865268411644e-1 5.482797273712e-1 2.390758779931e-1 5.476302899392e-1 4.840156325301e-2 4.337832395965e-2 3.462718488782e-2 4.604553601187e-2 4.745886116992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995910944206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842296397908e-1 5.171250007588e-1 4.389346167761e-1 7.365692401997e-1 4.361967669030e-1 5.203093385768e-1 1.809896955492e-1 5.128383803494e-1 4.871305788775e-2 3.417942458040e-2 4.386486581826e-3 3.391878837553e-2 4.752050787702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985046388077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742182951243e-1 5.228366161100e-1 4.374706212017e-1 7.357541932504e-1 4.409776333485e-1 5.154924645901e-1 1.809588915022e-1 5.129684476255e-1 4.796977415263e-2 3.197134210832e-2 2.411139776068e-3 3.439303415470e-2 4.762393513251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983435799981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778824744482e-1 5.205669457648e-1 4.473099367893e-1 7.431381696882e-1 4.394164561336e-1 5.022557181145e-1 1.789215399645e-1 5.122113610585e-1 4.700713754354e-2 3.227185004160e-2 2.411304245908e-3 3.288071419607e-2 4.716219199243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004016290201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929935214586e-1 5.131437408267e-1 4.469687260710e-1 7.494553086221e-1 4.453729935323e-1 5.022391093569e-1 1.821307428454e-1 5.034623114071e-1 4.679850457498e-2 3.233590536056e-2 7.294383667380e-3 3.484024617051e-2 4.698079630734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923266401642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.162370205208e-1 5.869753729552e-1 3.946570532827e-1 6.012295882379e-1 4.226169896379e-1 5.544977326855e-1 2.133485428052e-1 5.314531933164e-1 4.757141946220e-2 4.382786499098e-2 2.413909494598e-2 3.790427191245e-2 4.880825688830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010238335842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746484817323e-1 5.176840148768e-1 4.409598052782e-1 7.546447900708e-1 4.395953835949e-1 5.061842389196e-1 1.877154613465e-1 5.230687810570e-1 4.689708946009e-2 3.083130940057e-2 2.764640572817e-3 3.559818888500e-2 4.964615064721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988679720389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801884440783e-1 5.183154697671e-1 4.442824615778e-1 7.569128543649e-1 4.450768242666e-1 5.027237541833e-1 1.741318354569e-1 5.033751955056e-1 4.744615926636e-2 3.332351974821e-2 2.504611211702e-3 3.383276081047e-2 4.656583015169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991943979805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858083733093e-1 5.147133030319e-1 4.448326893351e-1 7.690536342503e-1 4.475734574556e-1 5.000843047852e-1 1.722366596933e-1 5.000643113975e-1 4.656311685374e-2 2.939636788254e-2 2.480467409666e-3 3.235158407486e-2 4.678571032610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990478214824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752463344000e-1 5.197742110010e-1 4.409150717218e-1 7.464759602154e-1 4.417383740153e-1 5.112650416514e-1 1.823574004888e-1 5.095652478362e-1 4.746876658058e-2 3.251045998478e-2 2.678326549085e-3 3.376084340137e-2 4.672217697843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996761714416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745790200089e-1 5.203119741939e-1 4.543670607392e-1 7.513920909568e-1 4.406038948140e-1 5.015093784868e-1 1.801496341693e-1 5.080147492147e-1 4.788554391382e-2 3.422683676871e-2 2.554018231766e-3 3.436153855303e-2 4.680597436493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009043899541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051284047774e-1 5.069035402533e-1 4.725823400166e-1 7.661146667585e-1 4.519623956240e-1 4.725913395894e-1 1.619836285509e-1 5.117169620047e-1 4.549648798657e-2 2.626879241720e-2 3.690905724004e-3 3.556489467397e-2 4.903954116428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995251477719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740421531147e-1 5.210464366642e-1 4.395569071616e-1 7.453643240543e-1 4.545178065036e-1 5.063571151249e-1 1.844675344484e-1 5.046798134038e-1 4.612216827447e-2 3.374455405702e-2 3.236211163245e-3 3.360672913355e-2 4.850972461527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986663538823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763892273201e-1 5.209011863207e-1 4.433926765590e-1 7.395898918869e-1 4.366472212446e-1 5.115770145746e-1 1.787528473294e-1 5.151263383190e-1 4.786253148194e-2 3.257751188758e-2 2.568350000345e-3 3.405806631335e-2 4.722067558538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001316689826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758632959989e-1 5.180437020180e-1 4.471770229583e-1 7.587159304362e-1 4.422334311901e-1 5.077387584063e-1 1.786581319723e-1 5.088182007652e-1 4.822302544786e-2 3.259126325191e-2 1.822818458389e-3 3.413202111638e-2 4.729908780592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992506282509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794165263239e-1 5.185277684205e-1 4.397005787984e-1 7.532811297731e-1 4.452380428559e-1 5.088888959195e-1 1.734818011261e-1 5.103198384811e-1 4.719347588331e-2 3.331318400868e-2 1.962371939132e-3 3.352148340835e-2 4.766118557103e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970305265134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200072058262e0 4.098007104327e-1 1.137200781782e0 1.132204995344e0 1.841476284999e0 1.583734977568e-1 9.019879881768e-2 -5.004011161766e-2 6.130568707348e-3 1.743335451303e-2 1.339713900743e-2 1.027318384595e-2 3.784003282812e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.260425765760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.868217118256e0 3.987893433534e-2 1.878505864222e0 1.061405879742e0 1.713605663604e0 -1.489634152423e-1 -4.631104918210e-2 -1.228558244084e-1 8.424973644677e-4 4.068522030801e-3 5.845956814363e-3 4.966542595748e-3 1.219075628243e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.251988567818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.841614692117e0 5.553394662674e-2 1.854938436566e0 1.075784780994e0 1.704098399052e0 -1.432210729361e-1 -4.168106190164e-2 -1.135834529308e-1 1.061094588766e-3 4.708011430275e-3 6.433546363492e-3 5.077353058142e-3 1.223894790208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.203918512746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.634801687380e0 1.695877767384e-1 1.540792679108e0 1.280786411398e0 1.741836612223e0 -6.749613027911e-2 -3.457554117046e-2 -9.239909874666e-2 3.468046087319e-3 1.019929532485e-2 6.848016896444e-3 7.780681532726e-3 2.288076252233e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227528330667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.953757623784e0 -5.704039148200e-3 1.567072468997e0 1.341977720534e0 1.693026292234e0 -1.174757698346e-1 -7.958249424482e-2 -1.345012191404e-1 6.477433561602e-4 3.348215834049e-3 1.588229249223e-3 2.747185630964e-3 6.263734162614e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242891322210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.945682757809e0 -2.230035345588e-3 1.561339997244e0 1.421319145959e0 1.659078893999e0 -1.227523817887e-1 -9.553725975807e-2 -1.335012479066e-1 6.550591780728e-4 3.666295802749e-3 1.314903961007e-3 3.179983634187e-3 6.752094213118e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961267751010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198134155101e0 4.131819389714e-1 1.141425275448e0 1.115055599949e0 1.857199426531e0 1.538426140843e-1 8.754580455236e-2 -5.356658285668e-2 4.988612716228e-3 1.737212063490e-2 1.263780463315e-2 9.691268912771e-3 3.759712333136e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.108130021183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.421033243164e0 2.846901695410e-1 1.781989658308e0 1.128492070184e0 1.497325955617e0 -7.799010912793e-2 3.238905511449e-2 2.853107134405e-3 2.598889045607e-3 9.137735147927e-3 1.035818225248e-2 1.197871569759e-2 3.273349104059e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974578750138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211973495400e0 4.050123979923e-1 1.188996974867e0 1.106633255924e0 1.848382223976e0 1.448144832652e-1 7.950541220373e-2 -5.786897626278e-2 4.807233859677e-3 1.671090634871e-2 1.271244016981e-2 9.332993066517e-3 3.565909327473e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.116659884310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.575951986113e0 2.157012416411e-1 1.750787043013e0 1.234640457968e0 1.359539345230e0 -5.320889179626e-2 -2.223954659678e-2 1.732892459604e-2 3.642824037797e-3 7.955383025077e-3 7.865434610416e-3 1.509990627518e-2 3.595776194335e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.072345551465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.382363710838e0 3.104917193162e-1 1.759172899591e0 1.109093457818e0 1.463530364075e0 -5.862543967233e-2 4.371399652051e-2 2.325197889168e-2 2.789464104216e-3 9.700250331091e-3 1.066539620559e-2 1.292233310676e-2 3.275420339966e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982696759150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213468877664e0 4.022445247080e-1 1.667151013715e0 1.125551179755e0 1.352850478655e0 -8.610569131446e-4 7.305406918304e-2 1.001179006557e-1 4.225273007993e-3 1.123904379278e-2 1.420370743448e-2 1.463927845362e-2 4.812469038545e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.032771921716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.307790352483e0 3.520859925135e-1 1.742130061357e0 1.098125255093e0 1.405505627094e0 -3.797596309634e-2 5.738945713712e-2 6.395899810054e-2 3.675914675302e-3 1.008208852930e-2 1.191394613093e-2 1.386544899787e-2 4.224742700766e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984395851201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228954552298e0 3.954039719491e-1 1.723124830805e0 1.108968670429e0 1.324278222697e0 -1.842095960401e-2 7.912779745202e-2 9.584902720111e-2 3.925255633074e-3 1.088560298794e-2 1.256847173698e-2 1.524023146988e-2 4.490176145563e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.079376856527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.345540054059e0 3.200279616815e-1 1.692320228626e0 1.192561584628e0 1.510775411061e0 -4.294762822355e-2 4.902898753545e-2 -2.643210950843e-2 2.682955352109e-3 9.302433302466e-3 1.055011334775e-2 1.273952471411e-2 3.227339951138e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.055868669862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.308122349314e0 3.411692279504e-1 1.333252270281e0 1.166682472322e0 1.828309670141e0 5.705451354166e-2 5.454741104301e-2 -7.500174884984e-2 4.533527269842e-3 1.467642782383e-2 1.095390320683e-2 8.719029907473e-3 2.849615911566e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.097521631170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.300857080384e0 3.325329769238e-1 1.564321124080e0 1.266092847784e0 1.650201570771e0 -5.153564552089e-2 5.588970285669e-2 -5.911682320619e-2 3.382865725191e-3 1.206560481061e-2 1.028903773421e-2 1.006277005088e-2 2.478518775378e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964065701471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195037260463e0 4.133685770608e-1 1.669305503616e0 1.108815283020e0 1.336464240001e0 6.957100848763e-4 8.733291442188e-2 1.040191187496e-1 4.258640362159e-3 1.159522977743e-2 1.295006853644e-2 1.520327647242e-2 5.019878904971e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.415861238273e-2" y3="-1.579624484644e-2" z3="4.839116983077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182136244513e0" y3="7.250041989618e-1" z3="1.108105614648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.126551373609e0" y3="2.108388757906e0" z3="-1.074417775364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.916999297914e-2" y3="2.872408583276e0" z3="1.909117242068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524875300507e0" y3="-2.974925493616e-2" z3="2.275990751319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.290146879009e0" y3="6.757625229323e-1" z3="-1.684910878021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260690220894e0" y3="2.148243126880e0" z3="1.534438776546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528420676462e0" y3="2.864457638803e0" z3="2.964171953706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.974727868057e0" y3="3.627010079541e-3" z3="1.009514948654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.772583220967e0" y3="6.879326254453e-1" z3="2.517503351091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712830240049e0" y3="2.103085626909e0" z3="2.837700732315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934775899018e0" y3="2.858753204492e0" z3="-6.485540322229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.451900925876e0" y3="-6.384581858530e-3" z3="-1.615035669953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.221769803897e0" y3="6.479739565876e-1" z3="9.400732759550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.240972762104e0" y3="2.118806501437e0" z3="-9.683461060935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414598260370e0" y3="2.833395427236e0" z3="2.448064478891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.885744160580e0" y3="-5.253909537131e-3" z3="1.764608861509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.680687678680e0" y3="7.606699333791e-1" z3="-2.916505386318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583654193439e0" y3="2.145794300280e0" z3="3.106567544080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861811097714e0" y3="2.847453957095e0" z3="2.860012830365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229462270184e1" y3="1.397824963116e-2" z3="1.239238494020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107519798708e1" y3="6.713649970248e-1" z3="2.646962279876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108834424081e1" y3="2.135223977592e0" z3="3.611757751964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225177038341e1" y3="2.871557664203e0" z3="3.094688516204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472317331027e1" y3="4.109044374666e-2" z3="5.549896673803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351604448563e1" y3="7.329914390660e-1" z3="7.291705930043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348988113614e1" y3="2.183259336612e0" z3="-1.324491639488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475667987705e1" y3="2.863978615074e0" z3="2.306972980374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720767860245e1" y3="4.525564227529e-2" z3="-1.258463702715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598287975556e1" y3="7.472401123354e-1" z3="-9.285190330668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598516586723e1" y3="2.167888648730e0" z3="2.581115076332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717143522622e1" y3="2.859906911916e0" z3="2.854744274074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969584630014e1" y3="4.534655233489e-2" z3="1.184971339934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846151494348e1" y3="7.281299782671e-1" z3="1.555573639615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848631486250e1" y3="2.123055891181e0" z3="2.450108804657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962874163277e1" y3="2.863027300719e0" z3="-3.635090873005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.900600221086e-2" y3="4.290177866309e0" z3="1.138346332566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215796000976e0" y3="4.968455811450e0" z3="1.304561150381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242107630519e0" y3="6.382566345763e0" z3="2.350549584380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.058832607068e-3" y3="7.099422290099e0" z3="2.341639253673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514962003042e0" y3="4.289969330297e0" z3="1.872662079569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284154028455e0" y3="4.982139076417e0" z3="7.893196478896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274192531406e0" y3="6.359387733138e0" z3="1.211516082359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481988040833e0" y3="7.032441310209e0" z3="2.199305196650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959854946513e0" y3="4.272333300064e0" z3="1.760896666251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.767962200198e0" y3="4.976567351692e0" z3="3.026691559598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719055938936e0" y3="6.357600426383e0" z3="3.289161128161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952193241839e0" y3="7.081185545287e0" z3="2.299374066659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411491173386e0" y3="4.243107479373e0" z3="1.515744312021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132811961446e0" y3="4.996186724000e0" z3="1.771442152707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176128750688e0" y3="6.404269530452e0" z3="2.348876851669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400504067803e0" y3="7.115313436909e0" z3="1.838731520701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853518650215e0" y3="4.278165443252e0" z3="1.340990045281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654030562668e0" y3="4.940658439239e0" z3="9.953617036590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604498796669e0" y3="6.360291467422e0" z3="1.703449843056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834614665821e0" y3="7.053771393159e0" z3="1.944546788024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228225760515e1" y3="4.282466038027e0" z3="2.764679936367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106720572100e1" y3="4.944647387812e0" z3="2.394280499885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108908512284e1" y3="6.354589169095e0" z3="2.557743212588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229366790103e1" y3="7.095974412658e0" z3="2.732849955707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475110205520e1" y3="4.367128109229e0" z3="1.814687569154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351867233920e1" y3="4.986805726124e0" z3="1.897636460168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349096078014e1" y3="6.387967012335e0" z3="2.192207975307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472806296718e1" y3="7.119973638471e0" z3="2.526405700071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723067716438e1" y3="4.298560664457e0" z3="1.521626645710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598023489498e1" y3="5.032625027907e0" z3="7.366190767359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597748764487e1" y3="6.411426773732e0" z3="9.390256094973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716892719868e1" y3="7.172942512107e0" z3="-9.763500960221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970534409486e1" y3="4.292165163175e0" z3="1.993673188578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845434784642e1" y3="4.960302246543e0" z3="1.082614955951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846970466821e1" y3="6.381523923645e0" z3="-1.174967304497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972632415645e1" y3="7.135790297827e0" z3="1.829022156912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.058810055369e-2" y3="8.501942601465e0" z3="2.170661289517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248618319259e0" y3="9.236225482433e0" z3="3.085952677855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225865519752e0" y3="1.066774278935e1" z3="2.025547120625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.611235320252e-3" y3="1.136013948604e1" z3="1.996536563043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503387067818e0" y3="8.449292199631e0" z3="-2.251952787249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238010092252e0" y3="9.202464198546e0" z3="-1.535418195202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225182864330e0" y3="1.065931669816e1" z3="-1.390776209773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454391804794e0" y3="1.134447027185e1" z3="1.744361732931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.867697682207e0" y3="8.472972278444e0" z3="-1.321717267530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679663111519e0" y3="9.292407927613e0" z3="1.460866010877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.664411267242e0" y3="1.071074711562e1" z3="2.373039801739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931170953213e0" y3="1.140344071399e1" z3="1.946115659658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378714477650e0" y3="8.529535118200e0" z3="-2.744700408235e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.108579170101e0" y3="9.254685961650e0" z3="-1.879220398625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135421823256e0" y3="1.069577165805e1" z3="1.775087682143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400627903132e0" y3="1.134784988052e1" z3="2.206789536305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.791627015498e0" y3="8.469911630825e0" z3="-4.688581798274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624562070201e0" y3="9.277899819676e0" z3="1.719698788887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627620366468e0" y3="1.063097216471e1" z3="2.078416443591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848597848337e0" y3="1.136476863347e1" z3="1.948145634452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229719902332e1" y3="8.476202049226e0" z3="2.546158656820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111744510671e1" y3="9.199424391504e0" z3="-6.445788675680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109263536790e1" y3="1.067690165521e1" z3="1.550177260394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228919288965e1" y3="1.134997144373e1" z3="1.002784230810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476347985941e1" y3="8.563318256878e0" z3="2.469522608773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357077051397e1" y3="9.216877460340e0" z3="-1.246165934619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354182361664e1" y3="1.068246038358e1" z3="-1.850701813745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474084984909e1" y3="1.138059493199e1" z3="1.515018432903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718980025034e1" y3="8.610577528183e0" z3="2.694020204333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602767902439e1" y3="9.256766431041e0" z3="3.665690411904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600416442106e1" y3="1.067690476310e1" z3="2.818910093455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720175126582e1" y3="1.139131760204e1" z3="1.405538993506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965204559516e1" y3="8.552725903499e0" z3="2.753896691096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844419443284e1" y3="9.234328711302e0" z3="2.225296951983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840223800444e1" y3="1.066854260647e1" z3="1.192445744216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967229514323e1" y3="1.136845830941e1" z3="8.663255669500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.762727541600e-3" y3="1.274571649019e1" z3="1.771103413971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232774814223e0" y3="1.350432296198e1" z3="1.530658467001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.286817566566e0" y3="1.488533956832e1" z3="1.507661210445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.811779896473e-2" y3="1.550703931418e1" z3="-2.091955172521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449572122158e0" y3="1.273496163622e1" z3="1.736992087716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241686081907e0" y3="1.345892110924e1" z3="4.339180413346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.340876531206e0" y3="1.484826644750e1" z3="-2.295731480106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483427066386e0" y3="1.559767514390e1" z3="2.015869925606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933960545759e0" y3="1.279048121370e1" z3="1.173609911295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695683079213e0" y3="1.347783663210e1" z3="1.644609228119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710789406013e0" y3="1.491905277128e1" z3="2.960462270956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921242234430e0" y3="1.559742602720e1" z3="3.259655562655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374423705293e0" y3="1.276634010955e1" z3="2.182419312815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150813887026e0" y3="1.349229381810e1" z3="1.501586540117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140588073667e0" y3="1.486726979478e1" z3="2.422011560322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376407986088e0" y3="1.556689620557e1" z3="2.547455274723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838302260906e0" y3="1.275306896576e1" z3="1.555549781928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583673139868e0" y3="1.345845871742e1" z3="2.196584752740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579536848873e0" y3="1.486901360652e1" z3="2.511915445918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844764617330e0" y3="1.556359396240e1" z3="1.666819837356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230932890082e1" y3="1.279142742721e1" z3="9.800022788941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105958472653e1" y3="1.347837607950e1" z3="1.048363868368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108407585616e1" y3="1.490160253543e1" z3="2.386992928823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230239824169e1" y3="1.556963058544e1" z3="2.612429541775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473767046398e1" y3="1.279672819356e1" z3="1.833619922570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353744464004e1" y3="1.348676244408e1" z3="1.341966195190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350627233976e1" y3="1.489972963827e1" z3="2.236863836730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474538078015e1" y3="1.561519798794e1" z3="2.897258915622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719970463189e1" y3="1.278859150095e1" z3="7.225711391394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596907372883e1" y3="1.352026738866e1" z3="1.432530726381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599504552895e1" y3="1.493586571771e1" z3="2.303800577365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721676175551e1" y3="1.561907485863e1" z3="2.255280573951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964503719917e1" y3="1.276866920036e1" z3="1.205481104666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841739026676e1" y3="1.350032103377e1" z3="1.520664203781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842978305713e1" y3="1.495102268182e1" z3="2.930225294698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964933321988e1" y3="1.562112587250e1" z3="2.735524781547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.233463299805e-2" y3="1.707171543415e1" z3="-1.443102517352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.255034479742e0" y3="1.776990116771e1" z3="1.261411612325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200914868234e0" y3="1.919539504267e1" z3="7.194141693334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.860333018027e-2" y3="1.985963559579e1" z3="5.774498644912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478335569737e0" y3="1.701072277046e1" z3="1.519513969139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277813898426e0" y3="1.774778163015e1" z3="2.928342453894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271416163076e0" y3="1.913751250851e1" z3="3.193159881258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537097647262e0" y3="1.982291980652e1" z3="8.864730948818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909162960266e0" y3="1.699178006053e1" z3="2.058041621776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726363428376e0" y3="1.773142150222e1" z3="1.104908469415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737814570741e0" y3="1.911490322967e1" z3="1.964213880029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944655171135e0" y3="1.982497902281e1" z3="-6.617482274087e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357158561680e0" y3="1.699401563275e1" z3="2.108769159710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146033460989e0" y3="1.771687803254e1" z3="-5.365593248462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.188205601785e0" y3="1.914419827577e1" z3="8.598501005146e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388647335124e0" y3="1.984602128394e1" z3="1.972066781400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847859226893e0" y3="1.703144453937e1" z3="1.130430059633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627271254200e0" y3="1.772967444693e1" z3="4.196833759236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632841220763e0" y3="1.910168458358e1" z3="7.071735140331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853564600770e0" y3="1.983715672078e1" z3="6.456468968394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230666587511e1" y3="1.698845091227e1" z3="-4.936038246760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106172868694e1" y3="1.771546257824e1" z3="2.059887386894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108177264999e1" y3="1.910734503292e1" z3="-1.306808567803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231335097383e1" y3="1.983377277237e1" z3="3.724837404173e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476987502516e1" y3="1.704748202704e1" z3="2.065714749268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353678457533e1" y3="1.774115318406e1" z3="-3.482965474600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352895734152e1" y3="1.915140357168e1" z3="-8.417022104639e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474104602822e1" y3="1.987324491283e1" z3="2.800669482587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720397010722e1" y3="1.704528446125e1" z3="1.566161093484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599059075320e1" y3="1.775154278002e1" z3="1.028405800755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597536103598e1" y3="1.913067597853e1" z3="9.592691116478e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720736154324e1" y3="1.983015783836e1" z3="6.105632795124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965624344342e1" y3="1.703116351753e1" z3="2.129855631029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844825847681e1" y3="1.772465361154e1" z3="1.145579695989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848304974075e1" y3="1.912383834887e1" z3="3.176585154345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966316254033e1" y3="1.985789274273e1" z3="4.384517391868e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.929389749635e-2" y3="1.630305364419e1" z3="-1.380412429491e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.492711087057e0" y3="1.701392793412e1" z3="-1.658510516726e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297104282628e1" y3="1.694278998476e1" z3="-1.628579070395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.810923273425e0" y3="1.445221385975e1" z3="-1.445062372568e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.017638412234e1" y3="1.436130159411e1" z3="-1.757724479105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.697534454995e1" y3="1.408478845423e1" z3="-1.763111523835e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.206775716663e0" y3="1.002601435014e1" z3="-1.396476495537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.760869622951e0" y3="9.021046599930e0" z3="-1.543553041580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350090933014e1" y3="9.918781543371e0" z3="-1.390674025333e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.739355615660e0" y3="8.640861853322e0" z3="-1.377522212301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041914371212e1" y3="8.799188953731e0" z3="-1.456778469916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782382578795e1" y3="6.827547397438e0" z3="-1.403780146213e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.839100767661e0" y3="2.510961187335e0" z3="-1.331265116623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.574627679454e0" y3="2.454047301115e0" z3="-1.335846472573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389027573532e1" y3="2.583368321115e0" z3="-1.404134552851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.437919404632e0" y3="1.312151957298e0" z3="-1.330949619406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.989899557544e0" y3="1.046079040973e0" z3="-1.394420765250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660313201748e1" y3="4.656961968360e-1" z3="-1.428152507139e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0942,-.0158,.0484;-1.1821,.725,.1108;-1.1266,2.1084,-.1074;.0392,2.8724,.1909;2.5249,-.0297,.2276;1.2901,.6758,-.1685;1.2607,2.1482,.1534;2.5284,2.8645,.2964;4.9747,.0036,.101;3.7726,.6879,.2518;3.7128,2.1031,.2838;4.9348,2.8588,-.0649;7.4519,-.0064,-.0162;6.2218,.648,.094;6.241,2.1188,-.0968;7.4146,2.8334,.2448;9.8857,-.0053,.1765;8.6807,.7607,-.2917;8.5837,2.1458,.3107;9.8618,2.8475,.286;12.2946,.014,.1239;11.0752,.6714,.2647;11.0883,2.1352,.3612;12.2518,2.8716,.3095;14.7232,.0411,.0555;13.516,.733,.0729;13.4899,2.1833,-.1324;14.7567,2.864,.2307;17.2077,.0453,-.1258;15.9829,.7472,-.0929;15.9852,2.1679,.2581;17.1714,2.8599,.2855;19.6958,.0453,.1185;18.4615,.7281,.1556;18.4863,2.1231,.245;19.6287,2.863,-.0364;.039,4.2902,.1138;-1.2158,4.9685,.1305;-1.2421,6.3826,.2351;.0011,7.0994,.2342;2.515,4.29,.1873;1.2842,4.9821,.0789;1.2742,6.3594,.1212;2.482,7.0324,.2199;4.9599,4.2723,.1761;3.768,4.9766,.3027;3.7191,6.3576,.3289;4.9522,7.0812,.2299;7.4115,4.2431,.1516;6.1328,4.9962,.1771;6.1761,6.4043,.2349;7.4005,7.1153,.1839;9.8535,4.2782,.1341;8.654,4.9407,.0995;8.6045,6.3603,.1703;9.8346,7.0538,.1945;12.2823,4.2825,.2765;11.0672,4.9446,.2394;11.0891,6.3546,.2558;12.2937,7.096,.2733;14.7511,4.3671,.1815;13.5187,4.9868,.1898;13.491,6.388,.2192;14.7281,7.12,.2526;17.2307,4.2986,.1522;15.9802,5.0326,.0737;15.9775,6.4114,.0939;17.1689,7.1729,-.0976;19.7053,4.2922,.1994;18.4543,4.9603,.1083;18.4697,6.3815,-.1175;19.7263,7.1358,.1829;.0106,8.5019,.2171;-1.2486,9.2362,.3086;-1.2259,10.6677,.2026;-.0066,11.3601,.1997;2.5034,8.4493,-.0225;1.238,9.2025,-.1535;1.2252,10.6593,-.1391;2.4544,11.3445,.1744;4.8677,8.473,-.1322;3.6797,9.2924,.1461;3.6644,10.7107,.2373;4.9312,11.4034,.1946;7.3787,8.5295,-.0027;6.1086,9.2547,-.1879;6.1354,10.6958,.1775;7.4006,11.3478,.2207;9.7916,8.4699,-.0469;8.6246,9.2779,.172;8.6276,10.631,.2078;9.8486,11.3648,.1948;12.2972,8.4762,.2546;11.1174,9.1994,-.0645;11.0926,10.6769,.155;12.2892,11.35,.1003;14.7635,8.5633,.247;13.5708,9.2169,-.0125;13.5418,10.6825,-.1851;14.7408,11.3806,.1515;17.1898,8.6106,.2694;16.0277,9.2568,.3666;16.0042,10.6769,.2819;17.2018,11.3913,.1406;19.652,8.5527,.2754;18.4442,9.2343,.2225;18.4022,10.6685,.1192;19.6723,11.3685,.0866;-.0048,12.7457,.1771;-1.2328,13.5043,.1531;-1.2868,14.8853,.1508;-.0381,15.507,-.2092;2.4496,12.735,.1737;1.2417,13.4589,.0434;1.3409,14.8483,-.2296;2.4834,15.5977,.2016;4.934,12.7905,.1174;3.6957,13.4778,.1645;3.7108,14.9191,.296;4.9212,15.5974,.326;7.3744,12.7663,.2182;6.1508,13.4923,.1502;6.1406,14.8673,.2422;7.3764,15.5669,.2547;9.8383,12.7531,.1556;8.5837,13.4585,.2197;8.5795,14.869,.2512;9.8448,15.5636,.1667;12.3093,12.7914,.098;11.0596,13.4784,.1048;11.0841,14.9016,.2387;12.3024,15.5696,.2612;14.7377,12.7967,.1834;13.5374,13.4868,.1342;13.5063,14.8997,.2237;14.7454,15.6152,.2897;17.1997,12.7886,.0723;15.9691,13.5203,.1433;15.995,14.9359,.2304;17.2168,15.6191,.2255;19.645,12.7687,.1205;18.4174,13.5003,.1521;18.4298,14.951,.293;19.6493,15.6211,.2736;-.0323,17.0717,-.1443;-1.255,17.7699,.1261;-1.2009,19.1954,.0719;.0286,19.8596,.0577;2.4783,17.0107,.152;1.2778,17.7478,.0293;1.2714,19.1375,.0319;2.5371,19.8229,.0886;4.9092,16.9918,.2058;3.7264,17.7314,.1105;3.7378,19.1149,.0196;4.9447,19.825,-.0066;7.3572,16.994,.0211;6.146,17.7169,-.0537;6.1882,19.1442,.0009;7.3886,19.846,.0197;9.8479,17.0314,.113;8.6273,17.7297,.042;8.6328,19.1017,.0071;9.8536,19.8372,.0646;12.3067,16.9885,-.0494;11.0617,17.7155,.0206;11.0818,19.1073,-.0013;12.3134,19.8338,.0037;14.7699,17.0475,.2066;13.5368,17.7412,-.0348;13.529,19.1514,-.0084;14.741,19.8732,.028;17.204,17.0453,.1566;15.9906,17.7515,.1028;15.9754,19.1307,.0096;17.2074,19.8302,.0061;19.6562,17.0312,.213;18.4483,17.7247,.1146;18.483,19.1238,.0318;19.6632,19.8579,.0438;-.0993,16.3031,-1.3804;6.4927,17.0139,-1.6585;12.971,16.9428,-1.6286;1.8109,14.4522,-1.4451;10.1764,14.3613,-1.7577;16.9753,14.0848,-1.7631;1.2068,10.026,-1.3965;6.7609,9.021,-1.5436;13.5009,9.9188,-1.3907;3.7394,8.6409,-1.3775;10.4191,8.7992,-1.4568;17.8238,6.8275,-1.4038;-1.8391,2.511,-1.3313;5.5746,2.454,-1.3358;13.8903,2.5834,-1.4041;1.4379,1.3122,-1.3309;8.9899,1.0461,-1.3944;16.6031,.4657,-1.4282;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="40">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.415861238273e-2" y3="-1.579624484644e-2" z3="4.839116983077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182136244513e0" y3="7.250041989618e-1" z3="1.108105614648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.126551373609e0" y3="2.108388757906e0" z3="-1.074417775364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.916999297914e-2" y3="2.872408583276e0" z3="1.909117242068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524875300507e0" y3="-2.974925493616e-2" z3="2.275990751319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.290146879009e0" y3="6.757625229323e-1" z3="-1.684910878021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260690220894e0" y3="2.148243126880e0" z3="1.534438776546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528420676462e0" y3="2.864457638803e0" z3="2.964171953706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.974727868057e0" y3="3.627010079541e-3" z3="1.009514948654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.772583220967e0" y3="6.879326254453e-1" z3="2.517503351091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712830240049e0" y3="2.103085626909e0" z3="2.837700732315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934775899018e0" y3="2.858753204492e0" z3="-6.485540322229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.451900925876e0" y3="-6.384581858530e-3" z3="-1.615035669953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.221769803897e0" y3="6.479739565876e-1" z3="9.400732759550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.240972762104e0" y3="2.118806501437e0" z3="-9.683461060935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414598260370e0" y3="2.833395427236e0" z3="2.448064478891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.885744160580e0" y3="-5.253909537131e-3" z3="1.764608861509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.680687678680e0" y3="7.606699333791e-1" z3="-2.916505386318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583654193439e0" y3="2.145794300280e0" z3="3.106567544080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861811097714e0" y3="2.847453957095e0" z3="2.860012830365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229462270184e1" y3="1.397824963116e-2" z3="1.239238494020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107519798708e1" y3="6.713649970248e-1" z3="2.646962279876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108834424081e1" y3="2.135223977592e0" z3="3.611757751964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225177038341e1" y3="2.871557664203e0" z3="3.094688516204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472317331027e1" y3="4.109044374666e-2" z3="5.549896673803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351604448563e1" y3="7.329914390660e-1" z3="7.291705930043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348988113614e1" y3="2.183259336612e0" z3="-1.324491639488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475667987705e1" y3="2.863978615074e0" z3="2.306972980374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720767860245e1" y3="4.525564227529e-2" z3="-1.258463702715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598287975556e1" y3="7.472401123354e-1" z3="-9.285190330668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598516586723e1" y3="2.167888648730e0" z3="2.581115076332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717143522622e1" y3="2.859906911916e0" z3="2.854744274074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969584630014e1" y3="4.534655233489e-2" z3="1.184971339934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846151494348e1" y3="7.281299782671e-1" z3="1.555573639615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848631486250e1" y3="2.123055891181e0" z3="2.450108804657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.962874163277e1" y3="2.863027300719e0" z3="-3.635090873005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.900600221086e-2" y3="4.290177866309e0" z3="1.138346332566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215796000976e0" y3="4.968455811450e0" z3="1.304561150381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242107630519e0" y3="6.382566345763e0" z3="2.350549584380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.058832607068e-3" y3="7.099422290099e0" z3="2.341639253673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514962003042e0" y3="4.289969330297e0" z3="1.872662079569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284154028455e0" y3="4.982139076417e0" z3="7.893196478896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274192531406e0" y3="6.359387733138e0" z3="1.211516082359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481988040833e0" y3="7.032441310209e0" z3="2.199305196650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959854946513e0" y3="4.272333300064e0" z3="1.760896666251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.767962200198e0" y3="4.976567351692e0" z3="3.026691559598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719055938936e0" y3="6.357600426383e0" z3="3.289161128161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952193241839e0" y3="7.081185545287e0" z3="2.299374066659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411491173386e0" y3="4.243107479373e0" z3="1.515744312021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132811961446e0" y3="4.996186724000e0" z3="1.771442152707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176128750688e0" y3="6.404269530452e0" z3="2.348876851669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400504067803e0" y3="7.115313436909e0" z3="1.838731520701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853518650215e0" y3="4.278165443252e0" z3="1.340990045281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654030562668e0" y3="4.940658439239e0" z3="9.953617036590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604498796669e0" y3="6.360291467422e0" z3="1.703449843056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834614665821e0" y3="7.053771393159e0" z3="1.944546788024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228225760515e1" y3="4.282466038027e0" z3="2.764679936367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106720572100e1" y3="4.944647387812e0" z3="2.394280499885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108908512284e1" y3="6.354589169095e0" z3="2.557743212588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229366790103e1" y3="7.095974412658e0" z3="2.732849955707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475110205520e1" y3="4.367128109229e0" z3="1.814687569154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351867233920e1" y3="4.986805726124e0" z3="1.897636460168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349096078014e1" y3="6.387967012335e0" z3="2.192207975307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472806296718e1" y3="7.119973638471e0" z3="2.526405700071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723067716438e1" y3="4.298560664457e0" z3="1.521626645710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598023489498e1" y3="5.032625027907e0" z3="7.366190767359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597748764487e1" y3="6.411426773732e0" z3="9.390256094973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716892719868e1" y3="7.172942512107e0" z3="-9.763500960221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970534409486e1" y3="4.292165163175e0" z3="1.993673188578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845434784642e1" y3="4.960302246543e0" z3="1.082614955951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846970466821e1" y3="6.381523923645e0" z3="-1.174967304497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.972632415645e1" y3="7.135790297827e0" z3="1.829022156912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.058810055369e-2" y3="8.501942601465e0" z3="2.170661289517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248618319259e0" y3="9.236225482433e0" z3="3.085952677855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225865519752e0" y3="1.066774278935e1" z3="2.025547120625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.611235320252e-3" y3="1.136013948604e1" z3="1.996536563043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503387067818e0" y3="8.449292199631e0" z3="-2.251952787249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238010092252e0" y3="9.202464198546e0" z3="-1.535418195202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225182864330e0" y3="1.065931669816e1" z3="-1.390776209773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454391804794e0" y3="1.134447027185e1" z3="1.744361732931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.867697682207e0" y3="8.472972278444e0" z3="-1.321717267530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679663111519e0" y3="9.292407927613e0" z3="1.460866010877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.664411267242e0" y3="1.071074711562e1" z3="2.373039801739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931170953213e0" y3="1.140344071399e1" z3="1.946115659658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378714477650e0" y3="8.529535118200e0" z3="-2.744700408235e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.108579170101e0" y3="9.254685961650e0" z3="-1.879220398625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135421823256e0" y3="1.069577165805e1" z3="1.775087682143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400627903132e0" y3="1.134784988052e1" z3="2.206789536305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.791627015498e0" y3="8.469911630825e0" z3="-4.688581798274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624562070201e0" y3="9.277899819676e0" z3="1.719698788887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627620366468e0" y3="1.063097216471e1" z3="2.078416443591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848597848337e0" y3="1.136476863347e1" z3="1.948145634452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229719902332e1" y3="8.476202049226e0" z3="2.546158656820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111744510671e1" y3="9.199424391504e0" z3="-6.445788675680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109263536790e1" y3="1.067690165521e1" z3="1.550177260394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228919288965e1" y3="1.134997144373e1" z3="1.002784230810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476347985941e1" y3="8.563318256878e0" z3="2.469522608773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357077051397e1" y3="9.216877460340e0" z3="-1.246165934619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354182361664e1" y3="1.068246038358e1" z3="-1.850701813745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474084984909e1" y3="1.138059493199e1" z3="1.515018432903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718980025034e1" y3="8.610577528183e0" z3="2.694020204333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602767902439e1" y3="9.256766431041e0" z3="3.665690411904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600416442106e1" y3="1.067690476310e1" z3="2.818910093455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720175126582e1" y3="1.139131760204e1" z3="1.405538993506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965204559516e1" y3="8.552725903499e0" z3="2.753896691096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844419443284e1" y3="9.234328711302e0" z3="2.225296951983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840223800444e1" y3="1.066854260647e1" z3="1.192445744216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967229514323e1" y3="1.136845830941e1" z3="8.663255669500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.762727541600e-3" y3="1.274571649019e1" z3="1.771103413971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232774814223e0" y3="1.350432296198e1" z3="1.530658467001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.286817566566e0" y3="1.488533956832e1" z3="1.507661210445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.811779896473e-2" y3="1.550703931418e1" z3="-2.091955172521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449572122158e0" y3="1.273496163622e1" z3="1.736992087716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241686081907e0" y3="1.345892110924e1" z3="4.339180413346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.340876531206e0" y3="1.484826644750e1" z3="-2.295731480106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483427066386e0" y3="1.559767514390e1" z3="2.015869925606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933960545759e0" y3="1.279048121370e1" z3="1.173609911295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695683079213e0" y3="1.347783663210e1" z3="1.644609228119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710789406013e0" y3="1.491905277128e1" z3="2.960462270956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921242234430e0" y3="1.559742602720e1" z3="3.259655562655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374423705293e0" y3="1.276634010955e1" z3="2.182419312815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150813887026e0" y3="1.349229381810e1" z3="1.501586540117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.140588073667e0" y3="1.486726979478e1" z3="2.422011560322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376407986088e0" y3="1.556689620557e1" z3="2.547455274723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838302260906e0" y3="1.275306896576e1" z3="1.555549781928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583673139868e0" y3="1.345845871742e1" z3="2.196584752740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579536848873e0" y3="1.486901360652e1" z3="2.511915445918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844764617330e0" y3="1.556359396240e1" z3="1.666819837356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230932890082e1" y3="1.279142742721e1" z3="9.800022788941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105958472653e1" y3="1.347837607950e1" z3="1.048363868368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108407585616e1" y3="1.490160253543e1" z3="2.386992928823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230239824169e1" y3="1.556963058544e1" z3="2.612429541775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473767046398e1" y3="1.279672819356e1" z3="1.833619922570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353744464004e1" y3="1.348676244408e1" z3="1.341966195190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350627233976e1" y3="1.489972963827e1" z3="2.236863836730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474538078015e1" y3="1.561519798794e1" z3="2.897258915622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719970463189e1" y3="1.278859150095e1" z3="7.225711391394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596907372883e1" y3="1.352026738866e1" z3="1.432530726381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599504552895e1" y3="1.493586571771e1" z3="2.303800577365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721676175551e1" y3="1.561907485863e1" z3="2.255280573951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964503719917e1" y3="1.276866920036e1" z3="1.205481104666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841739026676e1" y3="1.350032103377e1" z3="1.520664203781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842978305713e1" y3="1.495102268182e1" z3="2.930225294698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964933321988e1" y3="1.562112587250e1" z3="2.735524781547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.233463299805e-2" y3="1.707171543415e1" z3="-1.443102517352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.255034479742e0" y3="1.776990116771e1" z3="1.261411612325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200914868234e0" y3="1.919539504267e1" z3="7.194141693334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.860333018027e-2" y3="1.985963559579e1" z3="5.774498644912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478335569737e0" y3="1.701072277046e1" z3="1.519513969139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277813898426e0" y3="1.774778163015e1" z3="2.928342453894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271416163076e0" y3="1.913751250851e1" z3="3.193159881258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537097647262e0" y3="1.982291980652e1" z3="8.864730948818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909162960266e0" y3="1.699178006053e1" z3="2.058041621776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726363428376e0" y3="1.773142150222e1" z3="1.104908469415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737814570741e0" y3="1.911490322967e1" z3="1.964213880029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944655171135e0" y3="1.982497902281e1" z3="-6.617482274087e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357158561680e0" y3="1.699401563275e1" z3="2.108769159710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146033460989e0" y3="1.771687803254e1" z3="-5.365593248462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.188205601785e0" y3="1.914419827577e1" z3="8.598501005146e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388647335124e0" y3="1.984602128394e1" z3="1.972066781400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847859226893e0" y3="1.703144453937e1" z3="1.130430059633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627271254200e0" y3="1.772967444693e1" z3="4.196833759236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632841220763e0" y3="1.910168458358e1" z3="7.071735140331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853564600770e0" y3="1.983715672078e1" z3="6.456468968394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230666587511e1" y3="1.698845091227e1" z3="-4.936038246760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106172868694e1" y3="1.771546257824e1" z3="2.059887386894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108177264999e1" y3="1.910734503292e1" z3="-1.306808567803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231335097383e1" y3="1.983377277237e1" z3="3.724837404173e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476987502516e1" y3="1.704748202704e1" z3="2.065714749268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353678457533e1" y3="1.774115318406e1" z3="-3.482965474600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352895734152e1" y3="1.915140357168e1" z3="-8.417022104639e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474104602822e1" y3="1.987324491283e1" z3="2.800669482587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720397010722e1" y3="1.704528446125e1" z3="1.566161093484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599059075320e1" y3="1.775154278002e1" z3="1.028405800755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597536103598e1" y3="1.913067597853e1" z3="9.592691116478e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720736154324e1" y3="1.983015783836e1" z3="6.105632795124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965624344342e1" y3="1.703116351753e1" z3="2.129855631029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844825847681e1" y3="1.772465361154e1" z3="1.145579695989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848304974075e1" y3="1.912383834887e1" z3="3.176585154345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966316254033e1" y3="1.985789274273e1" z3="4.384517391868e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.929389749635e-2" y3="1.630305364419e1" z3="-1.380412429491e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.492711087057e0" y3="1.701392793412e1" z3="-1.658510516726e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297104282628e1" y3="1.694278998476e1" z3="-1.628579070395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.810923273425e0" y3="1.445221385975e1" z3="-1.445062372568e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.017638412234e1" y3="1.436130159411e1" z3="-1.757724479105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.697534454995e1" y3="1.408478845423e1" z3="-1.763111523835e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.206775716663e0" y3="1.002601435014e1" z3="-1.396476495537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.760869622951e0" y3="9.021046599930e0" z3="-1.543553041580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350090933014e1" y3="9.918781543371e0" z3="-1.390674025333e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.739355615660e0" y3="8.640861853322e0" z3="-1.377522212301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041914371212e1" y3="8.799188953731e0" z3="-1.456778469916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782382578795e1" y3="6.827547397438e0" z3="-1.403780146213e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.839100767661e0" y3="2.510961187335e0" z3="-1.331265116623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.574627679454e0" y3="2.454047301115e0" z3="-1.335846472573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389027573532e1" y3="2.583368321115e0" z3="-1.404134552851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.437919404632e0" y3="1.312151957298e0" z3="-1.330949619406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.989899557544e0" y3="1.046079040973e0" z3="-1.394420765250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660313201748e1" y3="4.656961968360e-1" z3="-1.428152507139e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0942,-.0158,.0484;-1.1821,.725,.1108;-1.1266,2.1084,-.1074;.0392,2.8724,.1909;2.5249,-.0297,.2276;1.2901,.6758,-.1685;1.2607,2.1482,.1534;2.5284,2.8645,.2964;4.9747,.0036,.101;3.7726,.6879,.2518;3.7128,2.1031,.2838;4.9348,2.8588,-.0649;7.4519,-.0064,-.0162;6.2218,.648,.094;6.241,2.1188,-.0968;7.4146,2.8334,.2448;9.8857,-.0053,.1765;8.6807,.7607,-.2917;8.5837,2.1458,.3107;9.8618,2.8475,.286;12.2946,.014,.1239;11.0752,.6714,.2647;11.0883,2.1352,.3612;12.2518,2.8716,.3095;14.7232,.0411,.0555;13.516,.733,.0729;13.4899,2.1833,-.1324;14.7567,2.864,.2307;17.2077,.0453,-.1258;15.9829,.7472,-.0929;15.9852,2.1679,.2581;17.1714,2.8599,.2855;19.6958,.0453,.1185;18.4615,.7281,.1556;18.4863,2.1231,.245;19.6287,2.863,-.0364;.039,4.2902,.1138;-1.2158,4.9685,.1305;-1.2421,6.3826,.2351;.0011,7.0994,.2342;2.515,4.29,.1873;1.2842,4.9821,.0789;1.2742,6.3594,.1212;2.482,7.0324,.2199;4.9599,4.2723,.1761;3.768,4.9766,.3027;3.7191,6.3576,.3289;4.9522,7.0812,.2299;7.4115,4.2431,.1516;6.1328,4.9962,.1771;6.1761,6.4043,.2349;7.4005,7.1153,.1839;9.8535,4.2782,.1341;8.654,4.9407,.0995;8.6045,6.3603,.1703;9.8346,7.0538,.1945;12.2823,4.2825,.2765;11.0672,4.9446,.2394;11.0891,6.3546,.2558;12.2937,7.096,.2733;14.7511,4.3671,.1815;13.5187,4.9868,.1898;13.491,6.388,.2192;14.7281,7.12,.2526;17.2307,4.2986,.1522;15.9802,5.0326,.0737;15.9775,6.4114,.0939;17.1689,7.1729,-.0976;19.7053,4.2922,.1994;18.4543,4.9603,.1083;18.4697,6.3815,-.1175;19.7263,7.1358,.1829;.0106,8.5019,.2171;-1.2486,9.2362,.3086;-1.2259,10.6677,.2026;-.0066,11.3601,.1997;2.5034,8.4493,-.0225;1.238,9.2025,-.1535;1.2252,10.6593,-.1391;2.4544,11.3445,.1744;4.8677,8.473,-.1322;3.6797,9.2924,.1461;3.6644,10.7107,.2373;4.9312,11.4034,.1946;7.3787,8.5295,-.0027;6.1086,9.2547,-.1879;6.1354,10.6958,.1775;7.4006,11.3478,.2207;9.7916,8.4699,-.0469;8.6246,9.2779,.172;8.6276,10.631,.2078;9.8486,11.3648,.1948;12.2972,8.4762,.2546;11.1174,9.1994,-.0645;11.0926,10.6769,.155;12.2892,11.35,.1003;14.7635,8.5633,.247;13.5708,9.2169,-.0125;13.5418,10.6825,-.1851;14.7408,11.3806,.1515;17.1898,8.6106,.2694;16.0277,9.2568,.3666;16.0042,10.6769,.2819;17.2018,11.3913,.1406;19.652,8.5527,.2754;18.4442,9.2343,.2225;18.4022,10.6685,.1192;19.6723,11.3685,.0866;-.0048,12.7457,.1771;-1.2328,13.5043,.1531;-1.2868,14.8853,.1508;-.0381,15.507,-.2092;2.4496,12.735,.1737;1.2417,13.4589,.0434;1.3409,14.8483,-.2296;2.4834,15.5977,.2016;4.934,12.7905,.1174;3.6957,13.4778,.1645;3.7108,14.9191,.296;4.9212,15.5974,.326;7.3744,12.7663,.2182;6.1508,13.4923,.1502;6.1406,14.8673,.2422;7.3764,15.5669,.2547;9.8383,12.7531,.1556;8.5837,13.4585,.2197;8.5795,14.869,.2512;9.8448,15.5636,.1667;12.3093,12.7914,.098;11.0596,13.4784,.1048;11.0841,14.9016,.2387;12.3024,15.5696,.2612;14.7377,12.7967,.1834;13.5374,13.4868,.1342;13.5063,14.8997,.2237;14.7454,15.6152,.2897;17.1997,12.7886,.0723;15.9691,13.5203,.1433;15.995,14.9359,.2304;17.2168,15.6191,.2255;19.645,12.7687,.1205;18.4174,13.5003,.1521;18.4298,14.951,.293;19.6493,15.6211,.2736;-.0323,17.0717,-.1443;-1.255,17.7699,.1261;-1.2009,19.1954,.0719;.0286,19.8596,.0577;2.4783,17.0107,.152;1.2778,17.7478,.0293;1.2714,19.1375,.0319;2.5371,19.8229,.0886;4.9092,16.9918,.2058;3.7264,17.7314,.1105;3.7378,19.1149,.0196;4.9447,19.825,-.0066;7.3572,16.994,.0211;6.146,17.7169,-.0537;6.1882,19.1442,.0009;7.3886,19.846,.0197;9.8479,17.0314,.113;8.6273,17.7297,.042;8.6328,19.1017,.0071;9.8536,19.8372,.0646;12.3067,16.9885,-.0494;11.0617,17.7155,.0206;11.0818,19.1073,-.0013;12.3134,19.8338,.0037;14.7699,17.0475,.2066;13.5368,17.7412,-.0348;13.529,19.1514,-.0084;14.741,19.8732,.028;17.204,17.0453,.1566;15.9906,17.7515,.1028;15.9754,19.1307,.0096;17.2074,19.8302,.0061;19.6562,17.0312,.213;18.4483,17.7247,.1146;18.483,19.1238,.0318;19.6632,19.8579,.0438;-.0993,16.3031,-1.3804;6.4927,17.0139,-1.6585;12.971,16.9428,-1.6286;1.8109,14.4522,-1.4451;10.1764,14.3613,-1.7577;16.9753,14.0848,-1.7631;1.2068,10.026,-1.3965;6.7609,9.021,-1.5436;13.5009,9.9188,-1.3907;3.7394,8.6409,-1.3775;10.4191,8.7992,-1.4568;17.8238,6.8275,-1.4038;-1.8391,2.511,-1.3313;5.5746,2.454,-1.3358;13.8903,2.5834,-1.4041;1.4379,1.3122,-1.3309;8.9899,1.0461,-1.3944;16.6031,.4657,-1.4282;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.2147349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6624862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2276897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36190.6138514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.1442058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3629028</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4386901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.2935120</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0008161</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.2540391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.8694914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1762763</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.1521720</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.3301070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2657919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7912947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.3130083</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3654875</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.6837456</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.0015102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2328876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7966026</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.9710517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3427424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.4752379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.6465558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2976662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.3398312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.1330093</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3012479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.0679610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0268979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2586509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.7387939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0501562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3128218</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.7163573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0219069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3276856</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.5925320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.4900498</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2907660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.5162256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.2324995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3502796</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.4232660</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.8820912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3206589</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3778877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.7359871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3291505</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.4077724</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.8279165</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3237410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2998056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.4048170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3313639</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2908061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3848955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3307896</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2761988</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3285799</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3280677</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2664455</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2943012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3305700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2690024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3140070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3271555</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2845927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3721764</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3301768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2774913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3503970</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3300573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2788918</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3563583</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3296014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2799049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3653018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3289196</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2833822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3798393</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2858580</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3888181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3290618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2870013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3939211</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2876694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3959802</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2877907</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3962253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293250</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2875901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3956723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2878272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3965553</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2876937</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3960127</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2877260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3961731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3292973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2876915</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3960736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2876243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3958263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.2875609</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.3955425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3293199</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.287619</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-5.582627240498e0 -9.700976923222e-1 7.140043635589e-1 1.969299728445e0 -3.550161830213e0 -8.884510358397e-2 -1.956869302664e0 2.190509013375e0 -6.868286852608e-1 7.815993702524e-1 1.398720628469e0 -7.015562172960e-1 1.893522654890e0 -7.775667053285e-1 -4.645881429973e-1 2.420961886489e0 5.208461639192e-1 2.834452575964e0 1.381872947033e0 8.502129150635e-2 -8.705656970842e-1 -2.676145754549e-1 -8.671158245063e-1 -2.125323372331e-2 8.494433230869e-1 -2.386850230531e0 1.952685370618e-1 -2.887495440589e0 1.126874985851e-1 -8.168169462267e-2 3.175051832432e-1 1.505503719873e0 -6.907810160014e-1 -2.932290842931e-1 -1.386702657163e0 -9.110419422993e-2 -2.818539276076e0 -1.281970803908e0 4.083955505502e-1 7.293084394720e-1 8.673736090729e-1 -3.694330156909e-1 -1.597074551076e0 -1.474903770630e0 -7.121338367934e-2 2.199898640935e-1 1.859581249238e0 -6.065232418076e-1 -5.436287361482e-1 -1.781586533379e0 5.295429768224e-1 
-1.778013560673e0 -2.369731320613e0 1.077939501671e1 2.836976948070e0 2.758757998349e-1 4.006695806830e-1 -1.230298272483e0 3.484239027835e-1 3.703459991519e-1 1.087681585341e0 -1.966051275575e0 -2.230336052476e-2 3.494983920011e-1 1.705962119353e0 1.419034824675e-1 -1.300989853500e0 -2.433217011526e-1 -2.684982767176e-1 1.002074230047e0 -9.893440215523e-3 -5.734992992050e-1 -5.560054539940e-1 -1.492586682691e0 -8.220518428678e-2 -2.685934481302e-2 -1.231721317496e0 1.390727308713e-1 9.926748428020e-2 4.736301449907e-1 9.901290411249e-1 -1.200945341962e-1 2.227020119377e0 -1.306596428388e0 2.115130874184e0 -2.752924057114e0 -6.190719894754e-1 -2.069598951346e0 1.482568159388e0 -5.988492441080e-1 -3.460500971335e-1 -6.145556577794e-2 -2.960933661994e-1 2.804651688145e0 5.215996572941e-3 -1.342271769639e-1 6.588568876716e-2 -1.744589363658e0 -2.467287639326e-1 5.106611752075e-1 1.734858644061e0 -3.862655598243e-2 -4.750241522340e0 -7.478992185611e-1 1.651505878746e-1 3.027523353774e0 4.746890784741e-1 
-8.596736525605e-1 -2.096316458182e-1 -2.244698398224e0 1.913274883564e-1 7.606041092360e-1 2.993891403336e-1 3.370586479361e-1 2.333777793143e0 1.049765369683e0 1.958208365092e-2 7.296005208723e-1 -2.936552187210e-1 -2.796476199244e-1 3.346377315821e-1 -1.035821201754e0 5.519961116002e-1 5.237223494348e-2 -1.094590900330e0 5.628669482944e-1 -1.459120921009e0 1.541399929625e0 4.352559668369e-1 3.728599296587e-1 1.823397359403e0 -1.484562142850e-1 -1.868079909997e-1 5.594500306155e-1 2.646358401511e-1 -1.934792969214e0 -1.216646807400e0 -1.609758381342e-1 1.740916416779e0 1.742452105804e0 -2.516961117032e-1 -1.661493829137e0 -2.260359268840e-1 -1.503413338513e-2 -7.536076867956e-1 1.016772364878e0 4.173377502814e-2 3.259322831636e0 -1.564641467764e0 1.929907466712e-1 -6.654559433197e-2 6.512316980555e-1 -2.007607687749e-1 7.455121164206e-3 -1.457130052055e0 -3.333092475523e-1 7.836738733714e-1 -3.198205743902e0 9.971986603774e-1 -3.117843825613e0 1.119225833193e0 6.026190872305e-1 1.624180389337e-1 
6.080268612820e-1 -4.345665209557e-2 1.250514268955e0 -1.159174243506e0 -1.542497089039e-1 1.140261719215e-1 -1.693259278414e0 3.587241272183e-3 7.011224794566e-1 1.562930464888e0 5.347470986436e-2 -2.976841989737e0 1.504111520366e0 -2.611680101211e-1 -5.351573680970e-1 5.662853804576e-1 2.209899402046e-1 5.774635765135e-1 -3.596757301984e0 3.373434450487e-1 -5.223448715135e-1 1.151042442443e0 3.253193910695e-1 2.265674747915e0 2.669630718233e-1 2.760281060915e-1 9.905403567051e-1 1.937333250366e-1 -3.212788806284e-1 -8.532472809889e-1 -7.069679458463e-1 3.934304557782e-2 7.328730596733e-1 -8.941096911053e-1 4.560213865073e-1 -2.149615311790e0 1.474395230747e0 5.712478636847e-1 1.082503511047e0 9.465119361796e-2 -5.234873178580e-1 -1.750267618957e0 -6.493214774653e-1 -5.022844625424e-1 9.619288597153e-2 -1.555228251876e-1 5.349122090763e-1 2.775348220649e-1 1.912144633829e0 -8.497876355980e-1 -2.975491746591e0 -1.407210054745e-1 -1.336384825782e-1 -1.759779607468e0 -1.804505691594e-2 -2.386920050185e-1 
2.693035553601e0 3.592636821642e-1 -6.760619872347e-1 -1.969829665201e-1 -9.475121874116e-1 1.412262803373e-1 -4.414419450316e-1 3.489953732966e-1 -4.040128279837e-1 9.367355908019e-2 6.598516605171e-2 1.235110356778e0 -3.248960669334e-1 -1.371929008424e0 -6.613769778062e-1 2.188789269917e-1 8.256616473335e-1 1.237264798370e0 1.662620749530e-1 1.669715065338e0 3.970916184512e-2 -1.155397919397e0 5.653018778010e-1 6.468471406933e-1 -1.353304584628e-2 -1.576989765118e0 -6.137386487784e-1 2.085399939625e0 -7.119418623647e-1 -3.951071710349e-2 -1.271388942856e0 -1.328554096044e0 1.009468747005e-1 2.822631234953e-1 6.696630330985e-1 -1.042511695846e0 1.197767850234e0 6.056102039890e-1 -2.112474049103e0 1.182908674812e0 -8.842840363472e-1 -4.354114985567e-1 -2.253873595056e0 -9.607362481951e-2 -1.431395667754e-1 2.537058442196e0 1.375343946553e0 -1.293780898966e0 -1.612257130090e0 -2.013292890612e0 -3.333332376186e-1 2.285632623162e-1 1.113411186716e0 9.521410042466e-2 6.888132435698e-1 -3.625570793300e-1 
-8.968279156724e-3 1.691401289089e0 7.093266949862e-1 -1.059018881771e0 -2.532683827910e0 8.146562322177e-1 -1.147595643386e0 -2.685965712222e-1 -1.380276663230e0 -6.406368860934e-1 -3.509980648262e-1 2.155658072618e0 -4.396899668055e-2 2.982355533539e0 -2.436286073643e0 6.308725986358e-1 -3.186354263200e0 -2.948397244064e-1 -5.897290094124e-1 -8.475207528248e-1 -1.510908485078e-1 5.347593457243e-1 2.951120570217e0 4.442987383695e-1 1.228024282201e-1 3.291773934336e0 -3.537416116968e0 -8.334457572091e-1 -4.408352627187e0 1.372752263075e0 -6.336642688513e-1 -2.370928643658e0 9.709575434082e-1 -4.938371835107e-1 1.377982521360e-1 -7.654591740155e-1 1.073203302847e-1 1.208558754491e0 -2.185571745710e0 -2.821734888802e-1 -2.037042776579e0 2.363156364883e0 1.365284206957e-2 2.287146779412e0 -4.340178939386e-1 4.578762985534e-1 -1.583875759978e0 -6.439161967351e-1 4.799729443352e-1 -7.215794126307e-2 1.520388779776e0 -8.593995295424e-1 -8.278490567829e-1 -2.043390364230e0 5.660716802203e-1 1.462252697434e0 
-3.973911031407e-1 4.975305868126e-3 1.350615023239e0 2.857478386046e0 -1.441216231084e-1 1.922426626056e0 9.492336182496e-1 2.720195835160e-1 4.693064250025e-2 -1.970261155625e0 3.221298881772e-1 -1.990613970670e0 1.400113046971e0 1.000921236949e0 1.251592693320e0 2.360442784601e0 1.545920835271e0 -1.333603686970e0 9.483294646856e-1 6.301918241694e-1 -3.063631418132e-1 -3.007365530639e-1 6.808369522162e-1 -1.072750712593e0 -1.448845431296e0 -2.329901145689e-1 3.396888285019e-1 1.266765728170e-1 -3.611143855279e-1 7.115219868445e-2 -8.746373301319e-2 -2.930362187980e-2 4.522667713191e-1 -9.744701706815e-1 4.431289372466e-1 7.491818922700e-1 1.361130206312e0 2.997980277613e-1 -5.431511739165e-1 3.680254262141e-1 -1.458240030234e-1 -4.203746903923e-1 5.110613098209e-1 4.111061114228e-1 7.536033141286e-1 1.282834173749e-1 1.906426042902e-1 8.433903757291e-1 1.175158617845e-1 -2.908597533183e-2 -1.009123673019e0 1.611829397861e0 -1.045423964498e0 -8.337046642595e-1 -1.237692291583e0 2.462389887852e-1 
5.784723935719e-1 -3.981934411420e-1 9.628880936080e-2 -9.140077350917e-2 -1.013856750306e0 -5.531963558752e-1 -6.305579718815e-1 1.108704769477e0 -1.365240496063e-1 1.500080731951e0 -9.374169725169e-1 -2.811550619377e-1 -1.544840723216e0 8.806098925730e-1 2.971198125675e-1 1.549984959202e0 -6.815771705326e-1 2.397111021625e-1 7.686431119281e-1 1.114303731351e0 -4.374604747185e-1 -2.785174249805e-1 1.410373845448e0 -3.769887978773e-2 2.369255623147e-1 -8.582894833817e-1 -2.606863180063e-1 -1.539469388069e0 -2.215218911544e-1 4.543212083569e-2 -7.388908938661e-1 2.195123613393e0 2.482933805256e-1 5.585821084747e-2 1.639835022153e0 2.696400712315e-1 1.232790015107e0 8.177432135769e-1 2.155044066254e-1 5.268812002971e-1 -2.966787364377e0 -3.616888671152e-1 1.690773955389e-1 -1.982581285391e-1 -2.234532370214e-1 1.660781350036e0 -1.758981970795e0 -1.933768583024e-1 -2.112056802357e-1 3.717732279257e-1 -1.496186474485e-2 -1.534794962410e0 -1.717960504812e0 3.674489802146e-1 1.424304962505e0 9.340493328870e-1 
-7.830989400238e-2 3.931211948612e-1 -3.456203947804e-1 -9.053500688533e-2 -1.186489943842e0 1.250340988205e-1 -6.135134574816e-2 4.230838362511e-1 -6.914078161479e-1 2.114997300814e-1 -1.328550898370e0 1.443801891602e0 3.952104255099e-1 5.101755786243e-1 1.170147045386e0 -1.209259024828e-1 -6.821820088654e-1 -2.441753475991e0 4.474264049217e-1 -4.146101954376e-2 9.642375445699e-1 2.156376634069e-1 1.380871543065e0 1.696867066908e0 5.157093677359e-1 1.779232166867e0 -9.368611357575e-1 -1.701639803251e0 -1.119326362488e0 -1.240194554516e0 -1.817140909110e0 -1.173822340736e0 7.092178022520e-1 -3.211025132800e-1 1.164057559433e0 8.810802484201e-2 -3.324994463084e-1 -1.363781837377e-1 -1.773738801580e0 -2.224443835139e-1 -6.979863177181e-1 -1.320476693271e0 -1.138733129037e-1 -1.777440659550e-1 1.838816640454e0 2.107377507765e-1 5.548295824769e-1 2.044787253668e-2 -1.015676112657e-1 3.147935932604e-1 -7.452542405914e-1 -2.165845936185e0 1.083072536538e-2 -3.079217341402e-1 -9.185558247994e-2 -3.150358348279e-1 
1.281837351431e0 2.078205828711e-1 -6.107656899658e-1 1.428716514115e0 3.326991431690e-1 8.591304241195e-2 -1.152274985392e0 -2.499095554721e-1 6.138569201406e-1 -1.627500753849e0 -1.338328089226e0 5.210522271665e-1 1.288550879324e0 -2.631798557826e-1 -1.095723008757e-1 4.310406741179e-1 2.593336997709e-2 7.156428162678e-1 -9.368087743121e-1 1.518140396613e-1 -9.222908415840e-1 -1.767516470710e0 4.199866862089e-1 1.186654085912e0 2.876944297654e0 1.391013874223e-1 3.498670246256e-1 -3.912730191942e-1 -1.318605297142e-1 1.143690584443e0 9.336205123976e-1 -3.562185805150e-1 -6.395294456521e-1 1.934269981848e-1 3.133718317479e-1 -2.965742151744e0 1.161387520127e0 1.281294906161e-1 1.751226519604e0 2.055952975834e0 4.352308712198e-1 -5.233405687086e-1 5.877778397860e-1 -9.269499160459e-1 1.023677168340e0 1.449280784413e0 3.651371933938e0 -7.291701887798e-1 1.582134520342e0 3.552579607165e0 -1.641519403867e0 -1.495036209994e0 -2.513607989018e0 4.314598001431e-1 7.227794524519e-1 1.356455199284e0 
-6.702326713164e-1 -7.455740043757e-1 5.705473596033e-1 -2.786177297854e-1 -1.009655467440e0 -7.138209429661e-1 -9.799734734007e-2 -4.522633425688e-1 2.580086425329e0 5.625804827903e-1 -6.697730454577e-1 2.125454916325e-1 1.184532735426e0 9.469302719312e-1 1.575434657681e-1 4.072830960800e-1 1.850885215607e-1 2.977645023876e0 2.566167462394e-1 1.553369172123e-1 1.573431592229e0 5.969171802614e-2 1.214889227502e-1 7.707147983905e-1 -2.028252126042e-1 5.475121164573e-1 2.425671674971e-1 7.265907116037e-1 -1.339133067553e-1 -2.898934284791e-3 -4.840571381073e-1 2.366798275748e0 -2.428711537581e0 2.034545389396e0 2.599898267681e0 -1.239769374259e1 1.175775345878e-1 2.690084099411e-1 9.843986230013e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">5.612125163421e-2 -1.515291094284e-1 1.142577114425e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.239769374259e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.407872013446e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.239769374259e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008640422083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038058027423e-1 5.083013692831e-1 4.541018823203e-1 7.748316207939e-1 4.478249661174e-1 5.086676216640e-1 1.634929734974e-1 4.909379545625e-1 4.808938714315e-2 3.156703024561e-2 4.319673553347e-3 2.586063529213e-2 4.683950486736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016667449699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031916440128e-1 5.070427962987e-1 4.637555264182e-1 7.717137218339e-1 4.560655492877e-1 4.895628057111e-1 1.677066436599e-1 4.958231755142e-1 4.745789422362e-2 2.796665175982e-2 5.239466401034e-3 3.366720584675e-2 4.747436873091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972539065841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.697080158979e-1 5.983500049475e-1 3.750553763175e-1 5.705742350421e-1 3.759329595730e-1 5.703314803412e-1 3.068415876435e-1 5.154032315787e-1 5.439104017651e-2 6.425125762855e-2 5.987821289487e-2 5.788406394573e-2 5.393759985359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043018004766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015014359780e-1 5.025673676945e-1 4.489030041180e-1 7.961872662307e-1 4.888542685822e-1 5.002339422826e-1 1.749529814031e-1 4.657791735412e-1 4.935454837302e-2 3.356232063520e-2 6.537722054983e-3 2.732136987853e-2 4.726260399371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008169893857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.185570840987e-1 5.097366051522e-1 4.899832297327e-1 7.660761908675e-1 4.902377748141e-1 4.762041430307e-1 1.501199797839e-1 4.555411291790e-1 4.589959370971e-2 3.028056243909e-2 6.462649541209e-3 2.385108901958e-2 4.521986248902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059309544786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.527603543520e-1 6.025411267142e-1 3.663458215211e-1 5.657871749325e-1 3.740665790710e-1 5.234391086470e-1 3.414185852321e-1 5.771506532918e-1 6.308902522336e-2 7.481340718993e-2 7.825429379233e-2 8.529550515233e-2 5.434790966624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923746997839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.467436352176e-1 5.745676119657e-1 4.633553758172e-1 5.933562816486e-1 4.148807702413e-1 4.747906230251e-1 2.082896253642e-1 5.357442412401e-1 4.756354584638e-2 3.349057255002e-2 3.925886474747e-2 4.540746861795e-2 4.629838155752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013106712513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027160402813e-1 5.062842676402e-1 4.549950704443e-1 7.800090720053e-1 4.621529085023e-1 4.961767523276e-1 1.730686409193e-1 4.756736907553e-1 4.813970114478e-2 3.210545737173e-2 4.923527963648e-3 2.986545352360e-2 4.699612963321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990947065786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739513784837e-1 5.201490902145e-1 4.541996573735e-1 7.392902280420e-1 4.359669454948e-1 4.953079338828e-1 1.870532237514e-1 5.189215519312e-1 4.700614525322e-2 3.103576075345e-2 3.703498077540e-3 3.602572216204e-2 4.833593036532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994699868902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726636057012e-1 5.212162677058e-1 4.434763126623e-1 7.390183320960e-1 4.492920063786e-1 5.028442063128e-1 1.917794019932e-1 5.065757860819e-1 4.666035739488e-2 3.211748629793e-2 3.620740698134e-3 3.568660984909e-2 4.974875573059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003192928627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022529751830e-1 5.115828292321e-1 4.474458907347e-1 7.372224496710e-1 5.048771248633e-1 5.065440218815e-1 1.732118355854e-1 4.545135489132e-1 4.736013862103e-2 3.658776029938e-2 6.473976935927e-3 2.822987947937e-2 4.689049722702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973905728689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970588729702e-1 5.816032696302e-1 3.971124621886e-1 5.775715851042e-1 3.956304232582e-1 5.403799247276e-1 2.927080429479e-1 5.193403754756e-1 4.900931741106e-2 5.961291361503e-2 5.939992853263e-2 5.165629552274e-2 5.282231730541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994572768223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.212986215525e-1 5.113447056409e-1 4.469233820229e-1 7.241258198237e-1 4.706538372924e-1 5.038018499853e-1 1.632157128728e-1 4.997729675075e-1 4.526427811340e-2 2.873143078624e-2 4.904131129309e-3 2.363448549118e-2 5.090154600457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013904401139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043711031261e-1 5.088654134997e-1 4.825768591401e-1 7.662658856195e-1 4.364383470836e-1 4.593553038041e-1 1.700122368848e-1 5.250014275266e-1 4.442010793119e-2 2.410085560478e-2 4.385288424442e-3 3.548188443462e-2 5.262968805947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974595727668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884409343591e-1 5.930158814477e-1 3.766048801343e-1 5.723102437148e-1 3.730983252228e-1 5.540385535481e-1 2.973026216931e-1 5.308028366510e-1 5.083895351047e-2 6.092095667062e-2 6.265878335048e-2 5.962031515694e-2 5.494244220807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046459094026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714053813436e-1 5.152837938516e-1 4.371374987411e-1 7.544385846803e-1 4.759556596429e-1 5.144871871592e-1 2.095088498940e-1 4.987796843506e-1 5.024152976115e-2 3.381816328994e-2 6.648873470145e-3 2.568411957421e-2 5.306976826708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990515861895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012699685009e-1 5.332637385378e-1 4.552231008192e-1 6.946297516148e-1 5.263474248574e-1 4.950593879243e-1 1.631283703312e-1 4.692401049498e-1 4.290625886423e-2 2.968412987298e-2 9.845672913341e-3 2.217602741919e-2 4.774192528992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.174188028851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.174156869639e-1 5.531021157675e-1 3.835159944715e-1 5.978743955337e-1 3.832289560810e-1 5.143490756419e-1 3.670445051818e-1 5.228930330079e-1 6.424467823447e-2 1.191622628813e-1 9.074462445834e-2 1.134919227437e-1 4.712077788394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993209569910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030773003131e-1 5.418167595729e-1 5.874020627578e-1 6.700900221288e-1 4.587895041841e-1 4.225707896875e-1 1.573561872410e-1 4.958985478415e-1 4.684705334095e-2 1.801249635791e-2 1.110877853382e-2 3.653575658647e-2 4.370431136396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975938044354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098799752001e-1 5.074054107300e-1 4.450873968212e-1 7.396796164716e-1 4.408625291151e-1 4.965574163384e-1 1.733470597465e-1 4.989379665972e-1 4.740646203959e-2 3.245227293011e-2 5.888953089372e-3 3.064530010647e-2 4.778768516866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986593027569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841699384134e-1 5.158077870190e-1 4.504300214918e-1 7.500364997027e-1 4.394672106468e-1 4.950159563975e-1 1.741043664556e-1 5.143537227220e-1 4.620520720726e-2 2.906217035399e-2 2.940396937314e-3 3.658313769490e-2 4.841661252704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999000696370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776482048440e-1 5.169942955108e-1 4.520947091265e-1 7.274435115108e-1 4.399113396597e-1 4.907351151893e-1 1.973101384548e-1 5.254912296692e-1 4.443425050263e-2 3.147650688861e-2 4.374730964076e-3 3.742870967690e-2 5.365795437245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997956889210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821506132551e-1 5.182224722833e-1 4.462772137856e-1 7.491303633198e-1 4.585494590141e-1 4.971888157066e-1 1.771334936976e-1 5.044638128253e-1 4.525158357502e-2 3.278803678161e-2 2.696073219721e-3 3.406940837265e-2 5.003554337326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014461068442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956006156183e-1 5.163720255665e-1 4.554788262065e-1 7.475583281354e-1 4.859654771646e-1 5.020842499563e-1 1.722035458442e-1 4.797424019467e-1 4.618787431478e-2 3.245810148636e-2 6.772775630813e-3 2.637940786892e-2 4.765743870293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012750468055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036423326970e-1 5.057232650471e-1 4.496149123850e-1 7.679744611518e-1 4.583263878125e-1 4.967177118875e-1 1.729013923169e-1 4.964082181476e-1 4.653264968510e-2 3.210005598447e-2 4.818877646217e-3 2.939424253152e-2 4.859596076278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009171881123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021567860242e-1 5.120077270429e-1 4.554156807891e-1 7.571077889550e-1 4.502300721699e-1 4.966266512111e-1 1.668139162067e-1 5.091766940946e-1 4.830651160212e-2 2.552205000182e-2 4.449913920946e-3 3.431346254603e-2 4.704462655913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012413340337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.499945164183e-1 6.100711905608e-1 3.832907158562e-1 5.512498828493e-1 3.840076876098e-1 5.374542907891e-1 3.348035204077e-1 5.232268136249e-1 4.816590992389e-2 7.941312845139e-2 7.805736478862e-2 7.590372810207e-2 5.677459095537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938219251010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816485400045e-1 5.677171613643e-1 4.741304191573e-1 6.171884703762e-1 4.719079799664e-1 4.790071332527e-1 1.681382262972e-1 4.926811517766e-1 4.433780120985e-2 3.261662858176e-2 2.585152871641e-2 3.466945821108e-2 4.832475209558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967419008136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.697832426451e-1 6.020006592416e-1 3.776602748458e-1 5.728518301127e-1 3.814511060330e-1 5.508819643093e-1 2.846587559384e-1 5.514784999922e-1 4.850896660529e-2 5.842026309166e-2 5.932758969139e-2 5.524358287004e-2 5.515227275989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959419228853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.612422219858e-1 6.080346823355e-1 3.925475849045e-1 5.401738467244e-1 3.635356519889e-1 5.506278170216e-1 3.010450136146e-1 5.620761889894e-1 4.844988739620e-2 5.788772818891e-2 6.373545620671e-2 5.713761980018e-2 5.292552969606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034312246405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930293253057e-1 5.066533813012e-1 4.777805059243e-1 7.610790839677e-1 4.500830384331e-1 4.712380753964e-1 1.967267777824e-1 5.121679407863e-1 4.720469483588e-2 2.575584096500e-2 7.290423557333e-3 3.462430712525e-2 5.067885102434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982201340044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004882674539e-1 5.112082563845e-1 4.629514688109e-1 7.512918678234e-1 4.619696080261e-1 4.835677892460e-1 1.644886092934e-1 4.823170628719e-1 4.603013019021e-2 3.242942347861e-2 2.615025476099e-3 3.628102258914e-2 4.656280839943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995269509053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886334635937e-1 5.125460346301e-1 4.564951754126e-1 7.619793045185e-1 4.386708167889e-1 4.862965540025e-1 1.757135813072e-1 5.108201136374e-1 4.581657722296e-2 3.210438949706e-2 2.708756479344e-3 3.496600536823e-2 4.851873659461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004654039680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914500753506e-1 5.136910038768e-1 4.624105727015e-1 7.346950454784e-1 4.567845559615e-1 4.990513765634e-1 1.872414030946e-1 4.935909011690e-1 4.848238596222e-2 3.313426444225e-2 6.252472152854e-3 3.038916467045e-2 4.748081825627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021914085442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002832949842e-1 5.062743210781e-1 4.548916851840e-1 7.820213490860e-1 4.790167619460e-1 5.015750914198e-1 1.731802365209e-1 4.645316209733e-1 4.918385502617e-2 3.257419051214e-2 6.327408183168e-3 2.626654317960e-2 4.578772734898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966922625603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.831369627666e-1 5.919647731827e-1 3.722044479558e-1 5.688113861933e-1 3.935677559486e-1 5.584348861941e-1 2.977749492639e-1 5.222960875470e-1 5.051636122473e-2 5.950152685901e-2 6.303647115908e-2 5.286047988813e-2 5.281653742012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983314592576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838603327235e-1 5.175362106628e-1 4.576664023465e-1 7.461088390334e-1 4.360125944570e-1 4.942454949984e-1 1.756130222693e-1 5.066150324229e-1 4.646959355077e-2 3.550374632067e-2 2.605272897435e-3 3.511214965847e-2 4.596590123430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004285210175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626188183771e-1 5.245515867661e-1 4.465133899879e-1 7.439235126937e-1 4.356138127817e-1 5.044619162014e-1 1.948957788235e-1 5.231437600005e-1 4.664762083299e-2 3.423374423850e-2 2.715836132516e-3 3.592873636641e-2 4.903669697279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999684731085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.669731855497e-1 5.231381095093e-1 4.316057599086e-1 7.482188896479e-1 4.469034117377e-1 5.199323127809e-1 1.852121710668e-1 5.094143925083e-1 4.765275876085e-2 3.675714441108e-2 1.817538358250e-3 3.347520114849e-2 4.858385569688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994120768251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052688948035e-1 5.071732413169e-1 4.589116145162e-1 7.753320165017e-1 4.546144313377e-1 4.950661025230e-1 1.591869111546e-1 4.795875720779e-1 4.804635655919e-2 3.409211410117e-2 1.888995124740e-3 3.037069978737e-2 4.458181844711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983003417012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909026972047e-1 5.168779485800e-1 4.531412496205e-1 7.367919558968e-1 4.436762589364e-1 4.973760782725e-1 1.699539689132e-1 5.089494219451e-1 4.555054266272e-2 3.542318199543e-2 3.098285638742e-3 3.361123237840e-2 4.765059496749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000256680767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.622718955792e-1 5.225712603255e-1 4.445386344217e-1 7.608998713769e-1 4.309093991980e-1 5.142130214228e-1 1.881631525102e-1 5.129812396110e-1 4.910113964384e-2 3.318442853376e-2 2.017745313808e-3 3.269355760309e-2 4.671133522699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987270013771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731313084835e-1 5.236429814436e-1 4.440822647423e-1 7.270345871974e-1 4.478419044912e-1 5.211039326719e-1 1.765400532592e-1 5.025722775353e-1 4.888016967860e-2 3.899708729940e-2 2.193078748216e-3 3.568804403925e-2 4.556232418125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034396486096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823027574914e-1 5.066265507996e-1 4.522234499412e-1 8.016993875167e-1 4.437850974486e-1 4.701225384413e-1 1.929038971690e-1 5.211202924651e-1 4.418174665016e-2 2.733397013499e-2 5.132678429724e-3 3.627645378235e-2 5.068766582558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010922139645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759586046316e-1 5.196251476219e-1 4.396670599741e-1 7.254758049312e-1 4.454147545497e-1 5.091527612649e-1 1.996583353441e-1 5.281323299223e-1 4.856055087354e-2 2.901671316406e-2 5.184943519491e-3 3.607819826343e-2 4.899693558452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995475715877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633884560895e-1 5.249056554204e-1 4.338983048587e-1 7.468958802259e-1 4.340938930152e-1 5.233688499659e-1 1.904763988473e-1 5.123865591331e-1 4.911135831823e-2 3.387351718158e-2 2.148848271401e-3 3.347570724323e-2 4.745228730634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988586257007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723723383947e-1 5.236616267390e-1 4.497513771194e-1 7.304100364704e-1 4.409715488923e-1 5.095368923750e-1 1.837477694817e-1 5.069817253200e-1 4.854444032613e-2 3.539579843069e-2 2.818389213197e-3 3.791848498748e-2 4.647582925723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036317086106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005783081728e-1 4.993128950437e-1 4.728122089682e-1 8.105150044820e-1 4.480733253621e-1 4.554524922928e-1 1.813649501559e-1 5.097744112611e-1 4.496897706962e-2 2.454384535738e-2 6.292563562210e-3 3.437463185535e-2 4.825347252291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977553394964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084113532550e-1 5.085570323542e-1 4.621333874819e-1 7.537091414461e-1 4.497384117495e-1 4.910773189380e-1 1.565472615706e-1 4.865068006847e-1 4.733136419973e-2 3.499506689286e-2 3.014472590576e-3 3.051752164369e-2 4.501426215675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988222007599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853334929455e-1 5.154489548677e-1 4.360671751503e-1 7.533185732283e-1 4.510314115908e-1 5.126520013736e-1 1.752080988625e-1 4.978021570251e-1 4.825648985233e-2 3.309981855353e-2 2.461185325473e-3 3.084467792586e-2 4.669797089825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990137819655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635849223858e-1 5.274886487674e-1 4.424550032489e-1 7.309025580966e-1 4.425777500457e-1 5.106082037457e-1 1.832908101544e-1 5.172127742758e-1 4.744043162001e-2 3.330558361833e-2 1.893982778965e-3 4.122249200562e-2 4.815465891144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037446915079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962541408111e-1 4.986175780828e-1 4.516326135746e-1 8.174733224414e-1 4.575213972105e-1 4.843700825045e-1 1.766583183541e-1 4.932040439668e-1 4.696586796706e-2 3.061617251222e-2 4.677254374572e-3 3.283311694647e-2 4.662300633330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997948707260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.580375783108e-1 5.257684785967e-1 4.490390695997e-1 7.371688896125e-1 4.358135641137e-1 5.073173944174e-1 1.942892000338e-1 5.249942483523e-1 4.698157208767e-2 3.242911977719e-2 2.885709465834e-3 3.495159427383e-2 4.827228861870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996301537012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.636988088669e-1 5.226193336968e-1 4.409771411461e-1 7.542019464904e-1 4.280142756313e-1 5.064185969749e-1 1.890078279470e-1 5.275334477678e-1 4.715377266698e-2 3.112253120839e-2 1.951454255247e-3 3.446994496782e-2 4.913245539230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986124012343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835920873855e-1 5.184584326601e-1 4.419414667907e-1 7.356026022792e-1 4.466670752730e-1 5.113060894037e-1 1.698438127184e-1 5.085700277443e-1 4.772568483166e-2 3.608902082769e-2 1.788567346920e-3 3.742101195605e-2 4.711813312567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018096149248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060713132033e-1 5.056194615976e-1 4.646005554675e-1 7.738371428370e-1 4.535952234680e-1 4.799278256079e-1 1.670453467870e-1 5.052430428994e-1 4.651921219686e-2 2.810884841849e-2 5.752919877355e-3 3.304252140691e-2 4.873273548080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993256677078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705185421527e-1 5.223852624857e-1 4.424913245038e-1 7.421145138635e-1 4.317150466750e-1 5.112202079277e-1 1.878066355100e-1 5.173327747014e-1 4.887422036318e-2 3.427714444335e-2 3.136733821612e-3 3.388149490534e-2 4.750277572439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993225635614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.567323524632e-1 5.287779311528e-1 4.291153609075e-1 7.300161794406e-1 4.227817456842e-1 5.232363322612e-1 1.934996517366e-1 5.391089709477e-1 4.748104440653e-2 3.332159218693e-2 2.055724407484e-3 3.676986782306e-2 5.032888219587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981974777918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835423857924e-1 5.182386946576e-1 4.415940151870e-1 7.498186328107e-1 4.380080403429e-1 5.114059262189e-1 1.713829252115e-1 5.044079856656e-1 4.859970635511e-2 3.415099833547e-2 2.553180297037e-3 3.245157149883e-2 4.582071554549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992210008876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.553129740826e-1 5.304436321274e-1 4.270905299767e-1 7.121024608780e-1 4.379118360873e-1 5.318610367184e-1 2.047700579877e-1 5.207075959637e-1 5.002477992884e-2 3.834892910837e-2 2.010548293299e-3 3.415420602793e-2 4.747142169521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991298636379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946650651373e-1 5.116443573147e-1 4.539705607358e-1 7.435931213665e-1 4.306065942021e-1 4.712196236890e-1 1.851613018264e-1 5.336701481628e-1 4.450380938740e-2 3.085975144338e-2 4.864177998472e-3 3.627012759401e-2 5.026999752075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998471610581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.638001632075e-1 5.260492746906e-1 4.456730536883e-1 7.299642892100e-1 4.287498967625e-1 5.145746258937e-1 1.936742547179e-1 5.257046312397e-1 4.799045342133e-2 3.482540871163e-2 2.794921766570e-3 3.670119069009e-2 4.796944658164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987566581826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718835507968e-1 5.222986277786e-1 4.305710289997e-1 7.485810149387e-1 4.375500159274e-1 5.227459480909e-1 1.787567606961e-1 5.104508730375e-1 4.915203501626e-2 3.487845417303e-2 1.890064276075e-3 3.224359368729e-2 4.656461440751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998201856793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118129939215e-1 5.046187727658e-1 4.574072747029e-1 7.866473854185e-1 4.608882701621e-1 4.835700463377e-1 1.521363986371e-1 4.811888969069e-1 4.605780053726e-2 3.435930914526e-2 2.308735114336e-3 3.119472293065e-2 4.601125021302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990555189037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915776997176e-1 5.125549182624e-1 4.527603338456e-1 7.547371607744e-1 4.508292925276e-1 4.910977768381e-1 1.729272986313e-1 5.004766240246e-1 4.670089830583e-2 3.113154451640e-2 3.009554516787e-3 3.598595869084e-2 4.676612838590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997735799061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663722591965e-1 5.224007735765e-1 4.565001994019e-1 7.469338804757e-1 4.378195928672e-1 5.069547310964e-1 1.889828834382e-1 5.049153721537e-1 4.904456557772e-2 3.459515708882e-2 3.150806178176e-3 3.404801356363e-2 4.601756444667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006887951302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949797069046e-1 5.103401686130e-1 4.328793978110e-1 7.427605480017e-1 4.569077266891e-1 5.262218014091e-1 1.871993664801e-1 4.914098551616e-1 4.944032120859e-2 3.513418344849e-2 5.343459986546e-3 2.738467278448e-2 4.688674280413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959335985779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991487214147e-1 5.857889574584e-1 3.972278430097e-1 5.712635522906e-1 4.012343459535e-1 5.369405948960e-1 2.863402545869e-1 5.112620568707e-1 4.920980834752e-2 5.508105006754e-2 6.074569733995e-2 5.326782585906e-2 5.182527768414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014570868996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798907336310e-1 5.190303010235e-1 4.721223470751e-1 7.627505995754e-1 4.459903854740e-1 4.732996106832e-1 1.791082761599e-1 5.158039698725e-1 4.598417964851e-2 2.760957591014e-2 4.856577388886e-3 3.906739078892e-2 4.905692176535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014905164914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915502254265e-1 5.104856447535e-1 4.603960986203e-1 7.561140888331e-1 4.369905625280e-1 4.848885081674e-1 1.848701234526e-1 5.229646924647e-1 4.716281545412e-2 2.761118917205e-2 4.640202865470e-3 3.791468116798e-2 4.931633200794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958691434743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.103265507602e-1 5.808392656721e-1 3.965646341255e-1 5.865398385879e-1 4.044110400711e-1 5.383687355282e-1 2.761650955947e-1 4.985516299963e-1 5.039141151790e-2 5.757163506981e-2 5.741672045370e-2 5.013694070610e-2 5.140793665941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004167525624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021373085920e-1 5.056189561292e-1 4.376167762351e-1 7.547838338338e-1 4.838487273931e-1 5.065115256607e-1 1.837796812384e-1 4.691793369518e-1 4.638900275153e-2 3.319488347505e-2 5.345764654391e-3 2.851248116613e-2 4.724924754337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025992398027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167677018579e-1 4.966705591532e-1 4.765856037102e-1 7.861701052971e-1 4.760605304419e-1 4.880601811793e-1 1.712729461748e-1 4.570813586622e-1 4.889888784063e-2 3.248262852327e-2 6.152352232231e-3 2.678691468036e-2 4.300262827378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990230362300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860378958348e-1 5.171437427463e-1 4.523178313638e-1 7.626378563709e-1 4.565402652805e-1 4.950800723158e-1 1.678223199931e-1 4.908705724661e-1 4.600513312328e-2 3.340967935386e-2 2.220609903736e-3 3.274425360470e-2 4.740012994368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990846704408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715460889901e-1 5.213658415905e-1 4.382792573488e-1 7.457646255074e-1 4.426259644858e-1 5.081843282879e-1 1.844667301996e-1 5.131901083864e-1 4.630966633447e-2 3.334903334438e-2 3.041295362514e-3 3.356064555404e-2 4.916311901562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013540886848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853391780102e-1 5.176303528810e-1 4.668778604192e-1 7.491123563591e-1 4.547447480369e-1 5.064859033410e-1 1.808253612165e-1 4.897913727119e-1 4.877889509518e-2 3.428448155274e-2 5.163902960095e-3 2.797254247356e-2 4.653393179064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.897829219879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.520043918442e-1 5.749318697140e-1 4.268746028176e-1 5.729553288211e-1 4.118510388383e-1 5.455756623366e-1 2.046227672135e-1 4.991037840582e-1 5.175144634644e-2 3.957862984616e-2 2.538264632277e-2 4.422308343230e-2 4.897396828774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980696999143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013361690737e-1 5.782658255098e-1 3.830874354289e-1 5.904372224050e-1 4.168951121065e-1 5.257086127426e-1 2.887219111073e-1 5.296546847555e-1 5.720794546019e-2 5.317727521620e-2 5.346521352343e-2 5.450618425274e-2 4.823340756135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010189952452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.689135323592e-1 5.978384857134e-1 3.776679209359e-1 5.562996564758e-1 3.844792019763e-1 5.289169612614e-1 3.203865295869e-1 5.694766553053e-1 5.647309161590e-2 5.705707815873e-2 7.138495115061e-2 7.240855285539e-2 4.888733505683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016506003100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753122230876e-1 5.184127380386e-1 4.636630110575e-1 7.329969425372e-1 4.413773644626e-1 5.092535872994e-1 1.954294992652e-1 5.112102533493e-1 4.818660182431e-2 3.622991853421e-2 5.488399297381e-3 3.116468893065e-2 4.778077541608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.898770550772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043869164915e-1 5.926398502863e-1 4.218830288077e-1 5.251647261794e-1 3.865674678852e-1 5.468996425447e-1 2.552432435935e-1 5.233400891919e-1 5.305190311534e-2 4.450274382497e-2 3.592104440029e-2 5.752328882069e-2 5.164660563092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964689762974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979259565180e-1 6.241554309221e-1 3.963515288088e-1 5.676151528509e-1 5.081868748153e-1 5.709456494144e-1 1.931310178170e-1 4.637654134293e-1 5.020748661352e-2 6.143173935554e-2 4.899908674301e-2 3.316047323117e-2 4.881395245514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023877152294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826045380024e-1 5.046313354428e-1 4.440947369589e-1 8.010878875284e-1 4.436787137867e-1 4.760299546853e-1 1.944840418042e-1 5.129713628924e-1 4.452747700260e-2 2.631100879294e-2 4.016657310363e-3 3.758054884314e-2 5.185888924418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985229599186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690341649622e-1 5.247396380347e-1 4.426260032149e-1 7.288807109346e-1 4.368769998480e-1 5.195218617310e-1 1.845183995204e-1 5.092999629513e-1 4.924975184622e-2 3.482236018690e-2 1.933182379299e-3 3.753967391419e-2 4.618688966202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917221082236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.230061462825e-1 5.851847991740e-1 4.130078008432e-1 5.573999268027e-1 4.293407725473e-1 5.406784375086e-1 2.399604930915e-1 5.029045302304e-1 4.635815650407e-2 4.962323554296e-2 4.372980306759e-2 3.843689434401e-2 4.759008629745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957477844588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.744574258109e-1 6.019626766369e-1 3.948798709904e-1 5.795240643000e-1 3.900682085002e-1 5.359946666213e-1 2.893432918252e-1 5.088666037299e-1 5.122831102256e-2 5.964367282065e-2 6.227330443507e-2 5.695785412638e-2 5.227789376883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021804497059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.079384004564e-1 5.032803243852e-1 4.911868230152e-1 7.833483499120e-1 4.497356807952e-1 4.472349308041e-1 1.703369672519e-1 5.098101876885e-1 4.407857701757e-2 2.559983086145e-2 6.469262996708e-3 3.431252536865e-2 4.847263650563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983068027484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821771846372e-1 5.201530119789e-1 4.518214773110e-1 7.364454991197e-1 4.341580507454e-1 5.024078731749e-1 1.772498254311e-1 5.129332704036e-1 4.734385480793e-2 3.428692091961e-2 2.593909507640e-3 3.446045024846e-2 4.703669919890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931315298918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.799782037961e-1 6.018271602745e-1 3.813367087130e-1 5.504106282561e-1 3.965258801384e-1 5.585869078895e-1 2.784076126846e-1 5.208823839785e-1 5.020466117876e-2 5.607320172338e-2 5.710709815546e-2 5.041479158466e-2 4.956006054502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022527073295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910433749471e-1 5.128658450879e-1 4.320563422574e-1 7.579552135132e-1 4.915071307937e-1 5.284229104403e-1 1.825353882939e-1 4.575783896959e-1 5.058019357281e-2 3.371890586702e-2 8.863889166383e-3 2.936201138105e-2 4.603747827776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990476498163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.562618547070e-1 5.289923871727e-1 4.385781100065e-1 7.135795780758e-1 4.337686257163e-1 5.270102131644e-1 2.074658625591e-1 5.136588075420e-1 4.990120127423e-2 3.844964935651e-2 2.874007165639e-3 3.394556304842e-2 4.599063837471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987627196227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655998129743e-1 5.224318202714e-1 4.335293807186e-1 7.574370616692e-1 4.374022579021e-1 5.180305251729e-1 1.849703341198e-1 5.043460224488e-1 4.865661251553e-2 3.458594865277e-2 2.207333375007e-3 3.287024438947e-2 4.555984201723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048417780653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080722472581e-1 5.041388439559e-1 4.800866144871e-1 8.006855147850e-1 5.040162728662e-1 4.876994574249e-1 1.603856458351e-1 4.398183230280e-1 4.930324210898e-2 3.142553072172e-2 9.092734403815e-3 2.793027067104e-2 4.576308310696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924419563264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049952516463e-1 5.865006625021e-1 4.127396469466e-1 5.435261542145e-1 4.030982492234e-1 5.213095600087e-1 2.770341442832e-1 5.199601084314e-1 4.649540037933e-2 5.171907398631e-2 5.343134857654e-2 5.196874183241e-2 5.164122123267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022769204870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020913896147e-1 5.053360393120e-1 4.756506823238e-1 7.757078245747e-1 4.563477246347e-1 4.612292681772e-1 1.728956385856e-1 5.089790418173e-1 4.481192797605e-2 2.825123776843e-2 4.689846642966e-3 3.692818838722e-2 4.985039505564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019086850877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021689318485e-1 5.069420248990e-1 4.696195732060e-1 7.573374931361e-1 4.471229472999e-1 4.907535784472e-1 1.790105806076e-1 5.037290841677e-1 4.627912538929e-2 3.306674924681e-2 5.073136302542e-3 2.969986735439e-2 4.828375897217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009105724555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973985361728e-1 5.067372183868e-1 4.626700152503e-1 7.709543113172e-1 4.362528645414e-1 4.926181890482e-1 1.751224283813e-1 5.037840833260e-1 4.774356551590e-2 3.138067474133e-2 6.170965701711e-3 3.058693752460e-2 4.768593464723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949685215749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891250127165e-1 5.918773476900e-1 4.000207567865e-1 5.468478280523e-1 3.962760541316e-1 5.207074936271e-1 2.842130831001e-1 5.577769074139e-1 5.095171199141e-2 4.374655778319e-2 6.157944384561e-2 5.887353514563e-2 4.768948346540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005418522502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.526982298826e-1 6.044740240879e-1 3.728608061733e-1 5.615960698878e-1 3.893214958125e-1 5.261383004480e-1 3.223553472654e-1 5.676891877063e-1 5.895861741560e-2 6.322844828493e-2 6.637169379645e-2 6.774367602461e-2 5.198262571614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010841835909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067841730746e-1 5.054891433590e-1 4.669198276646e-1 7.717343664685e-1 4.528111461008e-1 4.941861233426e-1 1.711366315341e-1 4.829224707594e-1 4.682176139641e-2 3.242372693272e-2 6.255221154780e-3 2.688743001288e-2 4.646981410824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007076350214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693155433492e-1 5.229728669133e-1 4.813887905843e-1 7.220158534991e-1 4.337732029666e-1 4.629608820408e-1 2.028436868871e-1 5.436365068987e-1 4.494606707709e-2 2.581976545239e-2 5.731312646053e-3 3.955254835466e-2 5.211932354472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002721138294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.532982038493e-1 5.295940808428e-1 4.486478974858e-1 7.389155562018e-1 4.473275084160e-1 5.077158802506e-1 1.941426949623e-1 5.131648156655e-1 4.776048364253e-2 3.402525875649e-2 2.218831542251e-3 3.709666568080e-2 4.881326099789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981623957312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833959702708e-1 5.193431425188e-1 4.421849212979e-1 7.525442427384e-1 4.522255158842e-1 5.018213301835e-1 1.718835873313e-1 4.954957036873e-1 4.610715307300e-2 3.254902186085e-2 3.160020898569e-3 3.378272500155e-2 4.713062256597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004219981181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.585120072758e-1 5.233836691068e-1 4.278538322952e-1 7.461727803689e-1 4.415659464047e-1 5.244612299921e-1 1.992896007225e-1 5.184451729596e-1 4.805522709131e-2 3.090133202794e-2 3.092398542859e-3 3.367551261796e-2 4.881127177508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001428085663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.545971085671e-1 5.286949977491e-1 4.432965145703e-1 7.358944903301e-1 4.319373720713e-1 5.109192465707e-1 1.969081733530e-1 5.300204622722e-1 4.741550226461e-2 3.337819140304e-2 2.477923662765e-3 3.643718304557e-2 4.945091980370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989434963624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657419736738e-1 5.253596384991e-1 4.519495729157e-1 7.411716431425e-1 4.221575443498e-1 5.013046158623e-1 1.879021311452e-1 5.274134046037e-1 4.747514664960e-2 3.187601772354e-2 3.036238442895e-3 3.584636487065e-2 4.820067174532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981713622254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954810935611e-1 5.129602568249e-1 4.470016846812e-1 7.584237798997e-1 4.428305069858e-1 4.976125750822e-1 1.618366736718e-1 5.050431712716e-1 4.663277010229e-2 3.172243389820e-2 2.256534105644e-3 3.286011452688e-2 4.705202764215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990446997583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794877858809e-1 5.204393189750e-1 4.507372030659e-1 7.421507631616e-1 4.422939393330e-1 5.122601686050e-1 1.736314985010e-1 5.050053834937e-1 4.812200100661e-2 3.513369219956e-2 2.224562442442e-3 3.184323489192e-2 4.711744602629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009593679220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906021252132e-1 5.098335737453e-1 4.524439841707e-1 7.738440339522e-1 4.543026364012e-1 5.040109380888e-1 1.759754801046e-1 4.843584504511e-1 5.095158322829e-2 3.509185902087e-2 3.130526830186e-3 2.939907911991e-2 4.564940889329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986369229641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816633380307e-1 5.180962191476e-1 4.358420127325e-1 7.525749424890e-1 4.488711189597e-1 5.192181304979e-1 1.723939029118e-1 4.925863331906e-1 4.991652415976e-2 3.802727954459e-2 1.675887471636e-3 3.076972181859e-2 4.473381868616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013682466767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759393477566e-1 5.156201109952e-1 4.566410652366e-1 7.351763390060e-1 4.495126419826e-1 5.148185576979e-1 2.062131331939e-1 4.935480771823e-1 4.882284820168e-2 3.361760171217e-2 6.339219168730e-3 3.020492473110e-2 4.722859990232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009416350275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.591811521561e-1 5.553743062140e-1 4.219660649807e-1 6.530527762510e-1 3.896937096095e-1 4.476922549291e-1 2.585297611041e-1 5.471830286621e-1 5.589655956755e-2 5.514749505451e-2 5.857539493797e-2 5.622680791035e-2 5.089703889844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009064708543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983695636176e-1 5.095453984023e-1 4.299007761378e-1 7.575126273568e-1 4.469992670657e-1 5.209589207667e-1 1.830256220071e-1 4.939107658947e-1 4.930200138749e-2 3.720244492248e-2 5.883198762005e-3 2.994699796488e-2 4.650712425764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934655216014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624537270966e-1 5.615421769459e-1 4.477293148424e-1 5.888823138230e-1 4.193495231961e-1 5.239124180648e-1 1.932295424550e-1 5.428897373641e-1 5.199569806023e-2 3.035676116297e-2 2.310528730028e-2 4.277556591865e-2 4.643314978392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039084212005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.443947180397e-1 6.131183187278e-1 3.758971306736e-1 5.696864652129e-1 3.688299003658e-1 5.426570641735e-1 3.345304550837e-1 5.385211198435e-1 5.878992246751e-2 7.759109581122e-2 8.107957229595e-2 7.773230125162e-2 5.625614805763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004793502856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795765717174e-1 5.361687651388e-1 4.508553610147e-1 7.093361600638e-1 5.011074723434e-1 5.107765684130e-1 1.837811286059e-1 4.704869271661e-1 4.586010543391e-2 3.348432633712e-2 1.135189183781e-2 2.452537091872e-2 4.748285386578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987545479787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.599356400626e-1 5.284450277991e-1 4.337515504048e-1 7.374902992904e-1 4.291350816892e-1 5.229842164743e-1 1.858579153691e-1 5.247715745306e-1 4.823992817965e-2 3.182619245897e-2 1.968884337417e-3 3.437881314324e-2 4.876035604758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975019944633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059031258102e-1 5.126121968186e-1 4.532389228360e-1 7.311767132838e-1 4.390301860588e-1 4.960000903081e-1 1.677830720154e-1 5.037709145203e-1 4.668252419637e-2 3.289117268073e-2 5.311917462598e-3 3.361344395366e-2 4.700566468827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997366666984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849939109840e-1 5.141690917444e-1 4.450905174057e-1 7.455594942117e-1 4.294163804597e-1 4.979165736288e-1 1.888343259226e-1 5.241221809371e-1 4.549478473859e-2 2.948942655356e-2 4.632983082847e-3 3.740332365694e-2 5.024367365792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996572793182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645951804835e-1 5.251547832962e-1 4.409908402898e-1 7.347405316576e-1 4.388071835216e-1 5.142321171764e-1 1.933760311423e-1 5.158169075504e-1 4.783989434349e-2 3.450375080361e-2 3.527078567949e-3 3.549856713928e-2 4.748992720989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992800847354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725020664188e-1 5.202991527226e-1 4.300217519803e-1 7.598771437742e-1 4.357269301169e-1 5.157691613102e-1 1.797553901586e-1 5.161984812614e-1 4.748341662770e-2 3.255640607283e-2 1.952983175570e-3 3.289488125243e-2 4.776308248201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994404826609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630064326283e-1 5.251084368519e-1 4.316256028223e-1 7.448600382567e-1 4.370611973525e-1 5.289155594094e-1 1.887655788658e-1 5.105649087079e-1 4.918202305669e-2 3.436867747204e-2 2.332977841923e-3 3.239406016514e-2 4.621933317867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983853917993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694419399558e-1 5.244177871219e-1 4.288568090905e-1 7.197268387985e-1 4.344714634756e-1 5.283390146941e-1 1.988773374428e-1 5.109630109493e-1 4.885043489658e-2 3.625775244151e-2 4.100401465332e-3 3.370116521021e-2 4.584996245080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004959000739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868052075495e-1 5.161371667296e-1 4.483007300719e-1 7.535424148255e-1 4.404199347411e-1 4.890605177813e-1 1.830274942423e-1 5.197154145135e-1 4.589674707154e-2 3.037480484405e-2 7.546580808713e-3 3.597447116803e-2 4.815751639204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994025624844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849206333818e-1 5.213634632421e-1 4.178642953433e-1 7.271598722306e-1 4.371800201872e-1 5.378328347611e-1 1.882467512906e-1 5.052303733875e-1 4.862709914894e-2 4.079726412448e-2 8.099277222564e-3 3.009608592947e-2 4.660765459401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980742047473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840180418900e-1 5.220941745941e-1 4.349806757777e-1 7.106067612722e-1 4.311848005884e-1 5.176645087310e-1 1.847794195854e-1 5.224815636827e-1 4.747156041907e-2 3.436003716262e-2 5.849794577714e-3 3.691159404510e-2 4.833911514697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996846462108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822911257051e-1 5.201162706779e-1 4.409715656680e-1 7.313345318759e-1 4.229753608538e-1 5.152482402337e-1 1.936657792643e-1 5.186869066448e-1 4.838528634452e-2 3.082586901089e-2 6.867408274934e-3 3.791810834193e-2 4.756000921237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934438956648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655707162007e-1 5.552054438418e-1 4.289381926353e-1 6.549768124383e-1 4.332568713319e-1 5.173365047159e-1 1.677951345924e-1 5.273623061103e-1 4.564621364162e-2 3.778791946395e-2 1.464720232641e-2 3.591376271393e-2 5.000187663536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000866165942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892317757365e-1 5.109006693408e-1 4.522605306612e-1 7.874069120545e-1 4.351458153550e-1 4.919257338001e-1 1.700612553684e-1 5.053060504736e-1 4.682475342140e-2 3.237324761480e-2 2.470670368085e-3 2.963882353939e-2 4.731992820786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940682184357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.449053723473e-1 5.599886015214e-1 4.172416977479e-1 6.622251702731e-1 4.101003595626e-1 5.252102766702e-1 1.951536488092e-1 5.392009851446e-1 4.807112328360e-2 3.723782279527e-2 1.546878684664e-2 3.801800070518e-2 4.786033865018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975781134687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341288022866e-1 5.667454702331e-1 4.411458724195e-1 6.687465428866e-1 4.028758096545e-1 5.184697699105e-1 2.030491623666e-1 5.502029459057e-1 4.872145561135e-2 3.484175065116e-2 1.536251161783e-2 4.223677391492e-2 4.925426722883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022796304581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714922465147e-1 5.239635839897e-1 4.678703522505e-1 7.519922745192e-1 4.373253806317e-1 4.795539728606e-1 1.990882072748e-1 5.234922739853e-1 4.630151545244e-2 2.968175270065e-2 9.626196625197e-3 3.416306990070e-2 4.824547787512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006655853166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707367913182e-1 5.193438871948e-1 4.381681367991e-1 7.665131425835e-1 4.393277042514e-1 5.118376252840e-1 1.845578505979e-1 5.112337296432e-1 4.850235947150e-2 3.598588589971e-2 2.111394795667e-3 3.083097387584e-2 4.750637145109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988640174076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644464879070e-1 5.262189829989e-1 4.345100329148e-1 7.326997112194e-1 4.355328820881e-1 5.189762077057e-1 1.833811268851e-1 5.231829451039e-1 4.740341982293e-2 3.370746890737e-2 2.116626312532e-3 3.838656253918e-2 4.807771967068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974264193111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692548160227e-1 5.280609776305e-1 4.302163249803e-1 7.009262998748e-1 4.351496626531e-1 5.217546442860e-1 1.940338651794e-1 5.215151043679e-1 4.788991425337e-2 3.566265519586e-2 4.443160741590e-3 3.778846374323e-2 4.756830418188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995483923010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907651309069e-1 5.130167337094e-1 4.570104113666e-1 7.678940712131e-1 4.434355053865e-1 4.901732800485e-1 1.758686882551e-1 4.977589284450e-1 4.654469070350e-2 3.246466256826e-2 3.533129276524e-3 3.068541086261e-2 4.633328026756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958097598593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.472296219043e-1 5.562877526270e-1 3.929011285247e-1 6.620367353492e-1 4.348292037295e-1 5.568525296206e-1 1.974178058195e-1 5.228892661444e-1 4.790644104971e-2 4.227307396815e-2 1.438861000521e-2 3.343286553886e-2 4.965256431136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946135208472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.517745980992e-1 5.596673991547e-1 4.186113470573e-1 6.603343282946e-1 4.192677467993e-1 5.349048854415e-1 1.863036616800e-1 5.291141281906e-1 4.925676968827e-2 3.638835318921e-2 1.564930829256e-2 3.786835734235e-2 4.699432524280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977501971507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643976883591e-1 5.422685215254e-1 4.334671187559e-1 6.911238199426e-1 4.114107223480e-1 5.168379062236e-1 1.932523877645e-1 5.436135938565e-1 4.770184353902e-2 3.373952930711e-2 1.227910387181e-2 3.836651343913e-2 4.904322257452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979956660376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.608045921135e-1 5.360437306619e-1 4.177863146982e-1 6.944954121495e-1 4.248995734611e-1 5.325903671043e-1 2.015607381801e-1 5.335340845964e-1 4.787719315878e-2 3.816442818123e-2 9.260653693633e-3 3.364897419050e-2 4.929059818684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994200492971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820910286643e-1 5.151988682305e-1 4.336674276575e-1 7.675094802608e-1 4.479460343113e-1 5.149139501665e-1 1.737759468715e-1 5.000298325337e-1 4.837168824220e-2 3.113457177808e-2 2.027954693760e-3 3.084617566624e-2 4.668753389462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979084187313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979155548709e-1 5.202333852014e-1 4.392311244907e-1 7.218517068919e-1 4.301207430631e-1 5.021612398352e-1 1.786106619784e-1 5.172397796343e-1 4.672970437798e-2 3.009616382636e-2 1.071258940307e-2 3.699616547308e-2 4.718536826641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993129104947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790386194843e-1 5.231606322088e-1 4.514071804871e-1 7.238999495147e-1 4.265956260647e-1 4.951896400290e-1 1.901816845990e-1 5.323493491352e-1 4.615966550295e-2 3.045793697574e-2 6.523116663442e-3 3.854948038057e-2 4.961622390126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996318574532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.542797077751e-1 5.285974830384e-1 4.321286338143e-1 7.403773246191e-1 4.404517659184e-1 5.197166994504e-1 1.979538395621e-1 5.150968006894e-1 4.716449339385e-2 3.483280234327e-2 2.638693096631e-3 3.470334014204e-2 4.837699068910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993892806621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.267918291781e-1 5.658203589813e-1 4.245670521686e-1 6.270244937120e-1 3.933935104674e-1 4.623125331405e-1 2.680311265149e-1 5.529854919651e-1 5.407004088752e-2 5.100300166150e-2 5.789445688933e-2 6.008243409303e-2 4.991647696221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006476929976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969445139143e-1 5.115152932857e-1 4.602412218774e-1 7.531695915715e-1 4.587142066453e-1 5.012796833132e-1 1.740720397846e-1 4.884145845786e-1 4.849442530714e-2 3.242062589833e-2 5.428072869768e-3 2.918336502904e-2 4.659930590103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996478544869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731765931928e-1 5.201327557651e-1 4.530512692244e-1 7.555241569467e-1 4.275350779521e-1 4.988564627404e-1 1.797049430728e-1 5.243645400173e-1 4.679478941237e-2 3.247481078703e-2 1.711769118351e-3 3.431996064125e-2 4.883141599839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000226576343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734745853641e-1 5.192647987133e-1 4.495295503749e-1 7.513698450551e-1 4.350929653500e-1 5.098767567928e-1 1.793708553044e-1 5.131535711618e-1 4.924189709090e-2 3.710963769374e-2 1.892453550838e-3 3.431735636920e-2 4.653230352185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002980061159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848520026554e-1 5.137124731538e-1 4.482371207575e-1 7.732620171225e-1 4.549427929366e-1 5.009349728762e-1 1.739232341696e-1 4.905244892873e-1 4.863237421806e-2 3.286314956420e-2 3.184629434725e-3 3.168496636796e-2 4.622583861548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006246220984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027644646313e-1 5.074374851031e-1 4.722635914099e-1 7.509058519433e-1 4.526236040915e-1 5.010169019902e-1 1.697638893978e-1 4.850303102766e-1 4.961992486673e-2 3.594925060501e-2 4.229579311143e-3 2.953332021205e-2 4.510804714509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008316546618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921005788795e-1 5.101345507240e-1 4.567697864407e-1 7.787401277190e-1 4.421204397712e-1 5.017211966543e-1 1.669561368939e-1 4.965414095980e-1 4.914970014159e-2 3.470538539234e-2 1.601212460225e-3 3.244975217842e-2 4.532626976442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991526275667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832455284769e-1 5.171432261670e-1 4.463818883788e-1 7.536122618308e-1 4.410910790016e-1 5.045564494987e-1 1.739126975806e-1 5.084677916967e-1 4.817669102018e-2 3.224270703169e-2 2.836999429456e-3 3.294123052175e-2 4.691772503233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003277366873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880693237402e-1 5.188695665771e-1 4.362704184344e-1 7.352194902388e-1 4.600721252710e-1 5.150604092413e-1 1.894080425170e-1 4.909591199542e-1 4.762754000459e-2 3.244343809394e-2 9.716456766434e-3 3.328811093529e-2 4.627332509892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990842096630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729398624361e-1 5.194211922614e-1 4.296133661188e-1 7.424038665069e-1 4.419659559339e-1 5.223871540521e-1 1.891301798923e-1 5.092769710501e-1 4.765417386095e-2 3.249687034733e-2 2.723787666505e-3 3.344762224851e-2 4.738109425492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994266140279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533646964359e-1 5.318004326241e-1 4.311828226615e-1 7.146756870358e-1 4.354290686718e-1 5.317260407421e-1 1.971994913878e-1 5.273172926088e-1 4.905818650094e-2 3.672135414501e-2 2.139302714866e-3 3.465402989676e-2 4.899773485400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980899344997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857037450842e-1 5.158632768561e-1 4.469279635665e-1 7.612585346974e-1 4.396223495258e-1 4.934705919498e-1 1.693273422667e-1 5.096895522397e-1 4.561169355841e-2 3.066150555636e-2 2.078820860238e-3 3.340940728930e-2 4.727456154613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.900969282346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.145131000677e-1 5.924873339470e-1 4.175747675962e-1 5.678166674755e-1 4.042028320911e-1 5.361621357246e-1 2.191774535194e-1 5.398551433769e-1 4.769555815192e-2 3.983200694802e-2 3.070061487623e-2 4.303510642738e-2 4.791656214449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.897174301198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.649828174809e-1 6.160599944726e-1 3.703059136715e-1 5.495487465061e-1 4.049165454598e-1 5.657816629810e-1 2.487278864087e-1 5.418827312763e-1 4.806458321595e-2 5.305306656217e-2 3.894131554802e-2 4.436723586687e-2 5.054180174801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016219412577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836937974888e-1 5.129712535269e-1 4.445830440488e-1 7.643052294974e-1 4.392947560365e-1 4.999642848966e-1 1.830896789437e-1 5.221341392351e-1 4.713962912865e-2 3.087185340226e-2 3.434706889717e-3 3.458533913276e-2 5.015170035007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984923673769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816682511457e-1 5.181781397463e-1 4.411200981713e-1 7.500662023240e-1 4.436510803709e-1 5.101620424583e-1 1.730136749853e-1 5.027700628705e-1 5.065339766418e-2 3.359898656766e-2 2.173019286213e-3 3.205454301303e-2 4.581417516570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991699992255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815562525988e-1 5.166877023304e-1 4.412346076044e-1 7.654823455475e-1 4.474587574204e-1 4.909857832251e-1 1.763365567278e-1 5.131618567627e-1 4.543569242418e-2 2.650725077719e-2 2.181282810940e-3 3.588080267462e-2 4.879110135046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007791172674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812403206737e-1 5.147316715617e-1 4.475008937056e-1 7.578469809848e-1 4.471472299194e-1 5.180864498671e-1 1.850541599322e-1 4.925442522149e-1 5.007318719591e-2 3.308768917690e-2 3.387835351751e-3 3.125795669473e-2 4.583254539493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985965714142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782654463085e-1 5.221927931546e-1 4.406808203774e-1 7.286867973088e-1 4.431316823335e-1 5.221529378209e-1 1.773917993795e-1 5.074969025767e-1 4.961688658412e-2 3.546404268669e-2 1.998753531911e-3 3.273473712500e-2 4.615211495394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996116088539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945102777418e-1 5.117446071598e-1 4.514371120045e-1 7.620355876633e-1 4.553392072723e-1 4.983903601647e-1 1.686686193740e-1 4.934555464689e-1 5.009549966669e-2 3.133466867188e-2 3.085107309669e-3 2.933851644542e-2 4.668097859572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.887715355523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.614462376271e-1 6.177723865310e-1 3.897059566830e-1 5.389220705972e-1 3.796526167214e-1 5.473732352103e-1 2.633944491658e-1 5.460296924589e-1 4.882800816780e-2 4.871427286991e-2 4.710737834023e-2 5.133578852829e-2 4.743326262274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000813182957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810496440478e-1 5.182079409535e-1 4.395821802028e-1 7.339824540215e-1 4.381830124417e-1 5.237438802984e-1 1.840292305830e-1 5.124236783580e-1 4.937095349964e-2 3.462226396675e-2 4.565395740332e-3 3.323984708307e-2 4.781270176082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986241699574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783524031846e-1 5.206451205699e-1 4.377292057853e-1 7.380809495111e-1 4.436417830759e-1 5.170344838656e-1 1.778819927533e-1 5.090048142306e-1 4.847825192119e-2 3.208235383266e-2 2.226828857910e-3 3.374810569305e-2 4.733540629317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982848878834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878849028441e-1 5.159900640238e-1 4.521864597387e-1 7.519650728554e-1 4.452586189940e-1 4.915606697838e-1 1.709079937954e-1 5.075870018586e-1 4.606397152267e-2 3.085682402648e-2 2.413618249080e-3 3.293619863489e-2 4.723748250685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006785570759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008393400016e-1 5.096425648646e-1 4.506346095373e-1 7.604176567104e-1 4.589610295744e-1 4.954580065659e-1 1.727191636538e-1 4.921870812579e-1 4.631443817091e-2 3.170228079940e-2 7.206477644545e-3 3.391493095541e-2 4.678799102305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.914271409218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.090039319045e-1 5.908294054111e-1 3.881801546907e-1 5.705871662317e-1 4.211403370367e-1 5.586978648091e-1 2.307008725763e-1 5.313913849045e-1 4.750260030792e-2 4.804984061545e-2 3.037314254987e-2 3.827937776772e-2 4.953533041289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017921980246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734229670106e-1 5.167446920902e-1 4.417353632631e-1 7.562462405055e-1 4.408497971261e-1 5.075474156989e-1 1.894300016926e-1 5.241536328257e-1 4.777904703356e-2 3.110167556134e-2 3.011142615193e-3 3.597865063236e-2 4.992135419040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988747358443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911074952510e-1 5.133917807618e-1 4.446761758495e-1 7.676328842545e-1 4.541863612691e-1 4.968023314983e-1 1.652113782508e-1 4.939401947873e-1 4.703686286188e-2 3.310977706890e-2 2.501927533483e-3 3.326140460523e-2 4.588878445121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987835334180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759956161123e-1 5.192737673464e-1 4.380227404743e-1 7.631470981462e-1 4.387961523643e-1 5.057884830857e-1 1.772640589914e-1 5.100605292963e-1 4.651913671134e-2 3.017077438770e-2 2.366018635212e-3 3.342676569532e-2 4.700419293373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995953062622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.586281003399e-1 5.266044093440e-1 4.351153295665e-1 7.342928602825e-1 4.321144221122e-1 5.256069310747e-1 1.959930679665e-1 5.200628982870e-1 4.879470993408e-2 3.464365786798e-2 2.464158064527e-3 3.452866666324e-2 4.710385111832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998686949446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703683345169e-1 5.218981152845e-1 4.464620985394e-1 7.456015868417e-1 4.437227226531e-1 5.150450852461e-1 1.831778501255e-1 5.048088302030e-1 4.891980717057e-2 3.605951311257e-2 2.376154623524e-3 3.379613554220e-2 4.645071558711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006137466012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.358707352552e-1 4.940511372551e-1 4.791712488631e-1 7.863512998485e-1 4.669679551149e-1 4.561786041503e-1 1.424443735673e-1 4.901733746582e-1 4.434814722493e-2 2.552898261610e-2 3.950028988095e-3 3.327282436448e-2 4.782875410573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994799622648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653160587150e-1 5.245712935865e-1 4.325699963825e-1 7.442514630039e-1 4.478315903054e-1 5.165853740827e-1 1.888676488341e-1 5.081643582328e-1 4.689565875112e-2 3.482179865951e-2 2.944880915304e-3 3.344755936297e-2 4.853194181590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989322139837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675705437000e-1 5.244737121511e-1 4.401784852885e-1 7.342019323467e-1 4.278533303076e-1 5.166019521385e-1 1.855835397910e-1 5.261380206970e-1 4.789070032173e-2 3.300489440718e-2 2.296568857935e-3 3.517603797293e-2 4.835242185667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003451915404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780085692901e-1 5.163960153782e-1 4.463630067870e-1 7.607223025428e-1 4.451010566358e-1 5.113046268565e-1 1.784238126094e-1 5.032250343951e-1 4.890549282476e-2 3.315755482262e-2 1.927256280980e-3 3.331114113838e-2 4.660604584220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990815550418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813581891573e-1 5.171454008048e-1 4.456532853166e-1 7.552829917173e-1 4.442694361266e-1 4.975705355575e-1 1.717794132234e-1 5.146697339083e-1 4.575832504839e-2 3.178802076938e-2 1.880199244753e-3 3.467174158231e-2 4.898827796141e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963211061357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.168500099240e0 4.255180505981e-1 1.087522337307e0 1.151930489094e0 1.852676500213e0 1.874028231189e-1 8.779021402757e-2 -5.277234927020e-2 6.614767471893e-3 1.783853296484e-2 1.537589996066e-2 1.041549789769e-2 4.398198732810e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.244317080722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.768107912461e0 9.628935607344e-2 1.847743037981e0 1.089226866456e0 1.680432814129e0 -1.266658654176e-1 -3.419684742528e-2 -9.952615694692e-2 1.303695572371e-3 5.480272328009e-3 7.221864917604e-3 7.111497940500e-3 1.788632652241e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.225783127346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.718492299140e0 1.241857685713e-1 1.823743860807e0 1.111127027103e0 1.650611430765e0 -1.218023364540e-1 -2.518323850823e-2 -8.064040481985e-2 1.639348918891e-3 6.665236032435e-3 7.710395691234e-3 7.356036098002e-3 1.877704000685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.081312982958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.352446874878e0 3.180334988073e-1 1.407443172019e0 1.273556729559e0 1.706762034598e0 -4.524204647680e-3 3.381141235875e-2 -4.686455892711e-2 5.070542850623e-3 1.374986956038e-2 8.934621827863e-3 9.770680534953e-3 3.122309539467e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.228309682382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.930673645474e0 9.330772257326e-3 1.569585603619e0 1.319630654754e0 1.712584118294e0 -1.131653118393e-1 -7.844103507922e-2 -1.326368164627e-1 7.688530636002e-4 3.951091222898e-3 2.040452759705e-3 3.238023767459e-3 7.496305518184e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243245531319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.932365828784e0 6.392992215153e-3 1.571429340623e0 1.406251581706e0 1.665161918388e0 -1.213340293090e-1 -9.538352973678e-2 -1.322112586511e-1 7.194473854203e-4 4.068645287382e-3 1.576188130891e-3 3.479224032207e-3 7.291824637057e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.946476495605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174737097860e0 4.260421683974e-1 1.134600383477e0 1.107070340879e0 1.847401481401e0 1.579629037766e-1 9.719531296469e-2 -4.747357769745e-2 5.083742053185e-3 1.779019151421e-2 1.236609683900e-2 1.009210466145e-2 3.608249477761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.140734678668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.492870061489e0 2.482694678727e-1 1.811214615120e0 1.105083022759e0 1.536219159033e0 -9.003141916302e-2 1.968210282377e-2 -1.716773498157e-2 2.264368905229e-3 8.259253758979e-3 9.852436041197e-3 1.135218372311e-2 2.867161286581e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991070205571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.245823014899e0 3.872399928206e-1 1.224639811820e0 1.103141723085e0 1.849911668246e0 1.262969654083e-1 7.147837521159e-2 -6.236232965539e-2 4.496994222699e-3 1.609451175083e-2 1.205677231230e-2 8.965846327779e-3 3.286859122478e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.093301673855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.527247378336e0 2.431031404526e-1 1.717839984943e0 1.216470134079e0 1.362848753168e0 -3.729052022813e-2 -4.955895436938e-3 2.727622395032e-2 3.871279707800e-3 8.595017146728e-3 8.596021979360e-3 1.585171988023e-2 3.848435877328e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.106688039505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.454585279507e0 2.725015993910e-1 1.799778070963e0 1.102257493086e0 1.479442122844e0 -7.364789485387e-2 2.588922382916e-2 8.848161458581e-3 2.617784947779e-3 8.545907762419e-3 1.064364418175e-2 1.225055668582e-2 2.976089701629e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.028805308143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.289611343251e0 3.612592132787e-1 1.711362518635e0 1.112199781400e0 1.415819354235e0 -2.759416751264e-2 5.918284844979e-2 6.264148994729e-2 3.496957356837e-3 1.053542555076e-2 1.244483995786e-2 1.374357586866e-2 4.102127725192e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993665264619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240129802168e0 3.894410649468e-1 1.711420178486e0 1.107679712579e0 1.348470433586e0 -1.653431862685e-2 6.781490617262e-2 9.699132193389e-2 4.287508322478e-3 1.058414750103e-2 1.387450503267e-2 1.468634716336e-2 4.819655353831e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975094858689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207107465383e0 4.069683997153e-1 1.707660020804e0 1.115784860322e0 1.313269763952e0 -1.030434832621e-2 8.118057228534e-2 1.047312261708e-1 4.160598819586e-3 1.117478024079e-2 1.319729376964e-2 1.538748640790e-2 4.776739143818e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.093724099912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.379340224550e0 3.029578716840e-1 1.742563409422e0 1.170545079953e0 1.501252732064e0 -6.150879864487e-2 4.405085091410e-2 -2.272581681365e-2 2.401840690342e-3 8.826915847369e-3 1.063612433951e-2 1.234858954515e-2 3.035076362018e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.022151244993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.256479515357e0 3.704105770401e-1 1.272348636034e0 1.155996632321e0 1.826045362980e0 9.292125931114e-2 6.706822698645e-2 -6.341810092827e-2 4.805113368004e-3 1.539008859484e-2 1.200189860200e-2 8.954423283333e-3 3.147612042741e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997373240743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.094504863298e0 4.350512874872e-1 1.480271933714e0 1.238904865803e0 1.556206573017e0 8.306786547281e-3 1.319384265294e-1 5.232785576436e-3 4.108170739625e-3 1.504173502388e-2 1.197432653854e-2 1.291407049366e-2 2.917415974459e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016417598973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.291770375729e0 3.620886618605e-1 1.726448448137e0 1.077058662745e0 1.417354789267e0 -3.263051973572e-2 7.333835778927e-2 5.871781294379e-2 3.316170684480e-3 1.061182506124e-2 1.023903779189e-2 1.401565368987e-2 4.088323009069e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.937565066638e-2" y3="-1.843725331778e-2" z3="5.913490956703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170700017698e0" y3="7.039396112469e-1" z3="1.052212438911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.146804909547e0" y3="2.114767785490e0" z3="-8.834885331895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.563771223124e-2" y3="2.867790149397e0" z3="2.102235726061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.547218601183e0" y3="-3.865889100461e-2" z3="2.346459807746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324324751179e0" y3="6.933972091560e-1" z3="-1.457427615851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263297124545e0" y3="2.148483411491e0" z3="1.756108487700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520926581556e0" y3="2.853638441391e0" z3="2.847804474933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.975824561632e0" y3="-7.946672856599e-3" z3="8.063984365456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.765562504705e0" y3="6.809237875030e-1" z3="2.437583060977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707080699573e0" y3="2.098929468988e0" z3="2.995336666903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932882026351e0" y3="2.839299479161e0" z3="-4.439112198180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.438062088632e0" y3="-1.268640047759e-2" z3="-8.484187827353e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217802909636e0" y3="6.515014176443e-1" z3="9.551382141257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.233391346031e0" y3="2.115059381032e0" z3="-9.816358408181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409907295610e0" y3="2.843996632629e0" z3="2.694641983096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884457881464e0" y3="-2.804146912649e-2" z3="1.968739652476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.690012209551e0" y3="7.546715644814e-1" z3="-2.413091528192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591923830354e0" y3="2.141310586929e0" z3="3.219793800645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849599623784e0" y3="2.833945663232e0" z3="2.607795410664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880670163e1" y3="-1.056582410257e-3" z3="1.071696250520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107590764369e1" y3="6.651427271406e-1" z3="2.555404904311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107614475863e1" y3="2.120633868434e0" z3="3.655736341630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225610847671e1" y3="2.861345969157e0" z3="3.215485405547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471404802656e1" y3="2.744604091349e-2" z3="5.945762594394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351447277804e1" y3="7.275750317437e-1" z3="8.218265415059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350348154368e1" y3="2.199946398764e0" z3="-1.374859267887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476728317805e1" y3="2.876575255368e0" z3="2.370689944759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723122561478e1" y3="2.458734065528e-2" z3="-1.254322615802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596466420909e1" y3="7.576582002818e-1" z3="-1.027943356301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599149988297e1" y3="2.171791461107e0" z3="2.854892290563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718148213362e1" y3="2.869183383161e0" z3="2.753014159218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969507275240e1" y3="3.845837235878e-2" z3="9.968054768524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846281573931e1" y3="7.429662051041e-1" z3="1.624642767478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845585917210e1" y3="2.132571724628e0" z3="2.639298955140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964209873814e1" y3="2.848300362143e0" z3="-1.432671032004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.783352536569e-2" y3="4.272435092941e0" z3="1.131634184708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210280695006e0" y3="4.970122843369e0" z3="1.248523063128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236022852376e0" y3="6.393469465152e0" z3="2.114533033791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.607214527406e-3" y3="7.107063927693e0" z3="2.112945864731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513966555589e0" y3="4.276362635872e0" z3="1.629197136783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282742918306e0" y3="4.974640315132e0" z3="5.783214202754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263533576989e0" y3="6.374509999774e0" z3="1.100238165687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478625071246e0" y3="7.047696062525e0" z3="2.202514380517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.962665514056e0" y3="4.271575748381e0" z3="1.718877325177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.756961840833e0" y3="4.975199735264e0" z3="2.858284454872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717709074347e0" y3="6.371658254168e0" z3="3.262279537688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937646799126e0" y3="7.090815136044e0" z3="2.361536553923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409482062864e0" y3="4.248917100475e0" z3="1.491654208130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156623722010e0" y3="4.986424118049e0" z3="1.722565616338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167141051554e0" y3="6.404608607271e0" z3="2.197111456627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399361406650e0" y3="7.106767535133e0" z3="1.775511246874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850374432873e0" y3="4.254467799585e0" z3="1.130568639405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638848608458e0" y3="4.942319477314e0" z3="7.361672063911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611750916062e0" y3="6.361744887996e0" z3="1.581766431516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842297159789e0" y3="7.048490456088e0" z3="2.065219694555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193857807e1" y3="4.273053609684e0" z3="2.575078534403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106745115902e1" y3="4.950683608010e0" z3="2.225708655023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107712437759e1" y3="6.365277435777e0" z3="2.603816996889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229249211402e1" y3="7.102687014276e0" z3="2.572303080425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474844865375e1" y3="4.338157848332e0" z3="1.743426419374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352078538207e1" y3="4.992939014767e0" z3="1.971800637359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350414738074e1" y3="6.396356152233e0" z3="2.037066712714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473133876580e1" y3="7.131699093379e0" z3="2.220500963706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721233334518e1" y3="4.299334197653e0" z3="1.215911489129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596346896278e1" y3="5.028580513969e0" z3="6.238413826705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595290036991e1" y3="6.418641243436e0" z3="9.067133355895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715232021092e1" y3="7.181798812750e0" z3="-9.819258463411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970368001403e1" y3="4.273908163652e0" z3="1.943291820270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845550773115e1" y3="4.950509368994e0" z3="1.298515683726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848132744181e1" y3="6.380083425979e0" z3="-1.284216786568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970331521326e1" y3="7.140067571698e0" z3="1.903758619100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.318182659729e-3" y3="8.507507324707e0" z3="2.312737663611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228842939710e0" y3="9.250337864316e0" z3="3.137685456809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230445314409e0" y3="1.067542300256e1" z3="1.971223933430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.793130788903e-2" y3="1.137082671971e1" z3="2.162348678860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513010577444e0" y3="8.457462225359e0" z3="-1.230290626445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232956463143e0" y3="9.192789127713e0" z3="-1.501304097255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215701258058e0" y3="1.066727166181e1" z3="-1.154280335969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455011729750e0" y3="1.136306486196e1" z3="1.744463808120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.863540998466e0" y3="8.492082861551e0" z3="-1.134623781290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681488749516e0" y3="9.295491344992e0" z3="1.593810203076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.670481430074e0" y3="1.070699825946e1" z3="2.165395941373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925503122376e0" y3="1.139504169750e1" z3="1.783992281437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394446240063e0" y3="8.536001904644e0" z3="3.942928445173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123063832141e0" y3="9.275801356859e0" z3="-1.957044747967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136579540924e0" y3="1.069937562685e1" z3="1.870566519327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387162649872e0" y3="1.135048906129e1" z3="2.292457860117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826229963885e0" y3="8.461824210319e0" z3="-8.189091525774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642665481414e0" y3="9.267942635212e0" z3="1.721838635500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627504521049e0" y3="1.063680582381e1" z3="1.995075995996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853526118902e0" y3="1.136976516048e1" z3="1.880900603957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230743313560e1" y3="8.486297463317e0" z3="2.635417072832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111760623285e1" y3="9.209856058210e0" z3="-2.509875312703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109407914423e1" y3="1.067661494908e1" z3="1.539019982255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228970604197e1" y3="1.136408564724e1" z3="9.620758297370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478063738245e1" y3="8.559993188105e0" z3="2.459933262239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356536004201e1" y3="9.211306619769e0" z3="-1.809566458430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354734754187e1" y3="1.068590277332e1" z3="-1.681952907393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475404217795e1" y3="1.138718747749e1" z3="1.696405803131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719769304633e1" y3="8.595409736147e0" z3="2.843774866986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600952904254e1" y3="9.268382091806e0" z3="3.701346701241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599165997432e1" y3="1.068954369619e1" z3="2.659573722665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720317426249e1" y3="1.139404095063e1" z3="1.331608160717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965962010767e1" y3="8.553987376401e0" z3="2.820199398153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843652713820e1" y3="9.252098389431e0" z3="2.121338021894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841364146128e1" y3="1.068065406704e1" z3="9.604820572584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966637800215e1" y3="1.137796518148e1" z3="6.927405662289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.065547921265e-2" y3="1.275667195855e1" z3="1.797359633409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237498060235e0" y3="1.349869623904e1" z3="1.323286315142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278489816491e0" y3="1.488181468777e1" z3="1.317538043054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.474786357809e-2" y3="1.554412690314e1" z3="-2.128972370169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454913172377e0" y3="1.274667550311e1" z3="1.700509996785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235520913716e0" y3="1.345036202476e1" z3="5.310345241925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.308189523138e0" y3="1.485341502629e1" z3="-1.523878970450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481555515476e0" y3="1.559407260897e1" z3="1.983181377267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918114633942e0" y3="1.278939507297e1" z3="1.012876014232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687946465423e0" y3="1.347272189778e1" z3="1.611166480886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700030158795e0" y3="1.489616962456e1" z3="3.056740455495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908564977381e0" y3="1.559529748414e1" z3="3.336254022474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373249022802e0" y3="1.276660602407e1" z3="2.020843033428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146358319931e0" y3="1.348991961471e1" z3="1.194324783847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135698300791e0" y3="1.487910038724e1" z3="2.353437449557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374244930937e0" y3="1.558066043545e1" z3="2.614877549309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843750795699e0" y3="1.276171246739e1" z3="1.559552955382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590651110226e0" y3="1.346044885217e1" z3="2.192672411377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584969234774e0" y3="1.487402731445e1" z3="2.641196561777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845847385027e0" y3="1.556377134518e1" z3="1.827109771226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230463498287e1" y3="1.278711189708e1" z3="8.759882556781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106498341595e1" y3="1.347430991207e1" z3="1.141650576102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108589442322e1" y3="1.489015635607e1" z3="2.575791746400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229504798021e1" y3="1.558020968098e1" z3="2.684985246730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474249395230e1" y3="1.279417336269e1" z3="1.805020888459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352981618493e1" y3="1.349152403448e1" z3="1.070566468241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351039284813e1" y3="1.490105734527e1" z3="2.156193516133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474577230494e1" y3="1.561667950083e1" z3="3.013294772177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720156903059e1" y3="1.279221102012e1" z3="8.980394677874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596996573264e1" y3="1.350869877518e1" z3="1.399193365426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598152393330e1" y3="1.492526202248e1" z3="2.375967390992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721247509528e1" y3="1.561236247364e1" z3="2.320971406338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964568084573e1" y3="1.277888277814e1" z3="1.119436884285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842461867065e1" y3="1.349253895973e1" z3="1.601045622224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843153047269e1" y3="1.491860852562e1" z3="2.965852426779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964993011295e1" y3="1.560938756654e1" z3="2.877699127220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.571153453070e-2" y3="1.706589838372e1" z3="-1.003539034734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254937424860e0" y3="1.776451033821e1" z3="1.411062807375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206185300923e0" y3="1.918183560349e1" z3="7.580631127072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.091680145787e-2" y3="1.985482226025e1" z3="4.326617731991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476410942614e0" y3="1.700600770643e1" z3="1.428429279296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270587230011e0" y3="1.774378423085e1" z3="2.948427306701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272959629098e0" y3="1.913544244878e1" z3="1.845226553953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.526407726045e0" y3="1.982979200724e1" z3="8.743415522038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915019374463e0" y3="1.700078017752e1" z3="2.082934809704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719928775840e0" y3="1.772202757044e1" z3="1.049150736285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729996745172e0" y3="1.912113467605e1" z3="2.818217540185e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944952791015e0" y3="1.983329564099e1" z3="-1.547594104811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361635775784e0" y3="1.700478088921e1" z3="5.636219477797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142421292876e0" y3="1.772414262669e1" z3="-5.533072331199e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179285310210e0" y3="1.915105092333e1" z3="1.386195558613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389474644926e0" y3="1.984420438043e1" z3="7.797663907243e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843867444093e0" y3="1.701557408950e1" z3="1.066039200891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620320367794e0" y3="1.772394104569e1" z3="3.883723122058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629124878569e0" y3="1.911037631327e1" z3="-6.234740249707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855028905866e0" y3="1.982662486427e1" z3="7.048800741063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230223712438e1" y3="1.699620207271e1" z3="-2.939808566609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105869984870e1" y3="1.771368305110e1" z3="1.849211374636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108126645236e1" y3="1.911253093494e1" z3="-1.404803796056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230879888872e1" y3="1.983699014766e1" z3="-7.848702599388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475692873923e1" y3="1.704273122405e1" z3="2.106036961119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353075159305e1" y3="1.774080171178e1" z3="8.901762452164e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353001466440e1" y3="1.915600755003e1" z3="4.745197865886e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474228293242e1" y3="1.987247229923e1" z3="1.118663274908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720507593656e1" y3="1.703996690885e1" z3="1.430774787083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597761710479e1" y3="1.774847279777e1" z3="9.572841723949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598244690700e1" y3="1.914890283469e1" z3="-2.915161047022e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721471910203e1" y3="1.983050846609e1" z3="1.792657077672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965805730668e1" y3="1.703769007495e1" z3="2.176716118991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844708257625e1" y3="1.773802370090e1" z3="9.151739492270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847249262417e1" y3="1.914363393895e1" z3="1.787266540783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967163408673e1" y3="1.987202402852e1" z3="3.376420478283e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.336024136773e-1" y3="1.626682845338e1" z3="-1.388226658611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.477533077484e0" y3="1.699196124352e1" z3="-1.722111018365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298921940778e1" y3="1.691984554237e1" z3="-1.699495153581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.878223607775e0" y3="1.443789549560e1" z3="-1.503468078515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.017063374591e1" y3="1.435255275935e1" z3="-1.786355142356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.698801845808e1" y3="1.409358638971e1" z3="-1.777440215915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.163980612437e0" y3="9.999719801731e0" z3="-1.386359943980e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.763167851078e0" y3="9.077461806677e0" z3="-1.501912747137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353639437182e1" y3="9.911405592253e0" z3="-1.366814981235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.724921344609e0" y3="8.576663185425e0" z3="-1.387532856606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042272225717e1" y3="8.725863528129e0" z3="-1.431885100867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783078801423e1" y3="6.858948347030e0" z3="-1.368518875712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.826744762702e0" y3="2.531963800380e0" z3="-1.347396096154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.594238046612e0" y3="2.468897083657e0" z3="-1.339915723721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.386190562153e1" y3="2.634220941183e0" z3="-1.391064460881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.505785041915e0" y3="1.302081753495e0" z3="-1.335513444881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.047583257787e0" y3="1.079428083231e0" z3="-1.428900941795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661318134326e1" y3="4.637508691699e-1" z3="-1.380788040476e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0794,-.0184,.0591;-1.1707,.7039,.1052;-1.1468,2.1148,-.0883;.0356,2.8678,.2102;2.5472,-.0387,.2346;1.3243,.6934,-.1457;1.2633,2.1485,.1756;2.5209,2.8536,.2848;4.9758,-.0079,.0806;3.7656,.6809,.2438;3.7071,2.0989,.2995;4.9329,2.8393,-.0444;7.4381,-.0127,-.0008;6.2178,.6515,.0955;6.2334,2.1151,-.0982;7.4099,2.844,.2695;9.8845,-.028,.1969;8.69,.7547,-.2413;8.5919,2.1413,.322;9.8496,2.8339,.2608;12.2988,-.0011,.1072;11.0759,.6651,.2555;11.0761,2.1206,.3656;12.2561,2.8613,.3215;14.714,.0274,.0595;13.5145,.7276,.0822;13.5035,2.1999,-.1375;14.7673,2.8766,.2371;17.2312,.0246,-.1254;15.9647,.7577,-.1028;15.9915,2.1718,.2855;17.1815,2.8692,.2753;19.6951,.0385,.0997;18.4628,.743,.1625;18.4559,2.1326,.2639;19.6421,2.8483,-.0143;.0378,4.2724,.1132;-1.2103,4.9701,.1249;-1.236,6.3935,.2115;-.0026,7.1071,.2113;2.514,4.2764,.1629;1.2827,4.9746,.0578;1.2635,6.3745,.11;2.4786,7.0477,.2203;4.9627,4.2716,.1719;3.757,4.9752,.2858;3.7177,6.3717,.3262;4.9376,7.0908,.2362;7.4095,4.2489,.1492;6.1566,4.9864,.1723;6.1671,6.4046,.2197;7.3994,7.1068,.1776;9.8504,4.2545,.1131;8.6388,4.9423,.0736;8.6118,6.3617,.1582;9.8423,7.0485,.2065;12.2819,4.2731,.2575;11.0675,4.9507,.2226;11.0771,6.3653,.2604;12.2925,7.1027,.2572;14.7484,4.3382,.1743;13.5208,4.9929,.1972;13.5041,6.3964,.2037;14.7313,7.1317,.2221;17.2123,4.2993,.1216;15.9635,5.0286,.0624;15.9529,6.4186,.0907;17.1523,7.1818,-.0982;19.7037,4.2739,.1943;18.4555,4.9505,.1299;18.4813,6.3801,-.1284;19.7033,7.1401,.1904;-.0013,8.5075,.2313;-1.2288,9.2503,.3138;-1.2304,10.6754,.1971;-.0179,11.3708,.2162;2.513,8.4575,-.0123;1.233,9.1928,-.1501;1.2157,10.6673,-.1154;2.455,11.3631,.1744;4.8635,8.4921,-.1135;3.6815,9.2955,.1594;3.6705,10.707,.2165;4.9255,11.395,.1784;7.3944,8.536,.0394;6.1231,9.2758,-.1957;6.1366,10.6994,.1871;7.3872,11.3505,.2292;9.8262,8.4618,-.0819;8.6427,9.2679,.1722;8.6275,10.6368,.1995;9.8535,11.3698,.1881;12.3074,8.4863,.2635;11.1176,9.2099,-.0251;11.0941,10.6766,.1539;12.2897,11.3641,.0962;14.7806,8.56,.246;13.5654,9.2113,-.0181;13.5473,10.6859,-.1682;14.754,11.3872,.1696;17.1977,8.5954,.2844;16.0095,9.2684,.3701;15.9917,10.6895,.266;17.2032,11.394,.1332;19.6596,8.554,.282;18.4365,9.2521,.2121;18.4136,10.6807,.096;19.6664,11.378,.0693;-.0107,12.7567,.1797;-1.2375,13.4987,.1323;-1.2785,14.8818,.1318;-.0347,15.5441,-.2129;2.4549,12.7467,.1701;1.2355,13.4504,.0531;1.3082,14.8534,-.1524;2.4816,15.5941,.1983;4.9181,12.7894,.1013;3.6879,13.4727,.1611;3.7,14.8962,.3057;4.9086,15.5953,.3336;7.3732,12.7666,.2021;6.1464,13.4899,.1194;6.1357,14.8791,.2353;7.3742,15.5807,.2615;9.8438,12.7617,.156;8.5907,13.4604,.2193;8.585,14.874,.2641;9.8458,15.5638,.1827;12.3046,12.7871,.0876;11.065,13.4743,.1142;11.0859,14.8902,.2576;12.295,15.5802,.2685;14.7425,12.7942,.1805;13.5298,13.4915,.1071;13.5104,14.9011,.2156;14.7458,15.6167,.3013;17.2016,12.7922,.0898;15.97,13.5087,.1399;15.9815,14.9253,.2376;17.2125,15.6124,.2321;19.6457,12.7789,.1119;18.4246,13.4925,.1601;18.4315,14.9186,.2966;19.6499,15.6094,.2878;-.0257,17.0659,-.1004;-1.2549,17.7645,.1411;-1.2062,19.1818,.0758;.0309,19.8548,.0433;2.4764,17.006,.1428;1.2706,17.7438,.0295;1.273,19.1354,.0185;2.5264,19.8298,.0874;4.915,17.0008,.2083;3.7199,17.722,.1049;3.73,19.1211,.0028;4.945,19.8333,-.0155;7.3616,17.0048,.0564;6.1424,17.7241,-.0055;6.1793,19.1511,.0139;7.3895,19.8442,.0078;9.8439,17.0156,.1066;8.6203,17.7239,.0388;8.6291,19.1104,-.0062;9.855,19.8266,.0705;12.3022,16.9962,-.0029;11.0587,17.7137,.0185;11.0813,19.1125,-.014;12.3088,19.837,-.0078;14.7569,17.0427,.2106;13.5308,17.7408,.0089;13.53,19.156,.0047;14.7423,19.8725,.0112;17.2051,17.04,.1431;15.9776,17.7485,.0957;15.9824,19.1489,-.0029;17.2147,19.8305,.0179;19.6581,17.0377,.2177;18.4471,17.738,.0915;18.4725,19.1436,.0179;19.6716,19.872,.0338;-.1336,16.2668,-1.3882;6.4775,16.992,-1.7221;12.9892,16.9198,-1.6995;1.8782,14.4379,-1.5035;10.1706,14.3526,-1.7864;16.988,14.0936,-1.7774;1.164,9.9997,-1.3864;6.7632,9.0775,-1.5019;13.5364,9.9114,-1.3668;3.7249,8.5767,-1.3875;10.4227,8.7259,-1.4319;17.8308,6.8589,-1.3685;-1.8267,2.532,-1.3474;5.5942,2.4689,-1.3399;13.8619,2.6342,-1.3911;1.5058,1.3021,-1.3355;9.0476,1.0794,-1.4289;16.6132,.4638,-1.3808;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="41">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.937565066638e-2" y3="-1.843725331778e-2" z3="5.913490956703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170700017698e0" y3="7.039396112469e-1" z3="1.052212438911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.146804909547e0" y3="2.114767785490e0" z3="-8.834885331895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.563771223124e-2" y3="2.867790149397e0" z3="2.102235726061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.547218601183e0" y3="-3.865889100461e-2" z3="2.346459807746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324324751179e0" y3="6.933972091560e-1" z3="-1.457427615851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263297124545e0" y3="2.148483411491e0" z3="1.756108487700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520926581556e0" y3="2.853638441391e0" z3="2.847804474933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.975824561632e0" y3="-7.946672856599e-3" z3="8.063984365456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.765562504705e0" y3="6.809237875030e-1" z3="2.437583060977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707080699573e0" y3="2.098929468988e0" z3="2.995336666903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932882026351e0" y3="2.839299479161e0" z3="-4.439112198180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.438062088632e0" y3="-1.268640047759e-2" z3="-8.484187827353e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217802909636e0" y3="6.515014176443e-1" z3="9.551382141257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.233391346031e0" y3="2.115059381032e0" z3="-9.816358408181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409907295610e0" y3="2.843996632629e0" z3="2.694641983096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884457881464e0" y3="-2.804146912649e-2" z3="1.968739652476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.690012209551e0" y3="7.546715644814e-1" z3="-2.413091528192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591923830354e0" y3="2.141310586929e0" z3="3.219793800645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849599623784e0" y3="2.833945663232e0" z3="2.607795410664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880670163e1" y3="-1.056582410257e-3" z3="1.071696250520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107590764369e1" y3="6.651427271406e-1" z3="2.555404904311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107614475863e1" y3="2.120633868434e0" z3="3.655736341630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225610847671e1" y3="2.861345969157e0" z3="3.215485405547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471404802656e1" y3="2.744604091349e-2" z3="5.945762594394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351447277804e1" y3="7.275750317437e-1" z3="8.218265415059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350348154368e1" y3="2.199946398764e0" z3="-1.374859267887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476728317805e1" y3="2.876575255368e0" z3="2.370689944759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723122561478e1" y3="2.458734065528e-2" z3="-1.254322615802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596466420909e1" y3="7.576582002818e-1" z3="-1.027943356301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599149988297e1" y3="2.171791461107e0" z3="2.854892290563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718148213362e1" y3="2.869183383161e0" z3="2.753014159218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969507275240e1" y3="3.845837235878e-2" z3="9.968054768524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846281573931e1" y3="7.429662051041e-1" z3="1.624642767478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845585917210e1" y3="2.132571724628e0" z3="2.639298955140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964209873814e1" y3="2.848300362143e0" z3="-1.432671032004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.783352536569e-2" y3="4.272435092941e0" z3="1.131634184708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210280695006e0" y3="4.970122843369e0" z3="1.248523063128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236022852376e0" y3="6.393469465152e0" z3="2.114533033791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.607214527406e-3" y3="7.107063927693e0" z3="2.112945864731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513966555589e0" y3="4.276362635872e0" z3="1.629197136783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282742918306e0" y3="4.974640315132e0" z3="5.783214202754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263533576989e0" y3="6.374509999774e0" z3="1.100238165687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478625071246e0" y3="7.047696062525e0" z3="2.202514380517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.962665514056e0" y3="4.271575748381e0" z3="1.718877325177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.756961840833e0" y3="4.975199735264e0" z3="2.858284454872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717709074347e0" y3="6.371658254168e0" z3="3.262279537688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937646799126e0" y3="7.090815136044e0" z3="2.361536553923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409482062864e0" y3="4.248917100475e0" z3="1.491654208130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156623722010e0" y3="4.986424118049e0" z3="1.722565616338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167141051554e0" y3="6.404608607271e0" z3="2.197111456627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399361406650e0" y3="7.106767535133e0" z3="1.775511246874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850374432873e0" y3="4.254467799585e0" z3="1.130568639405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638848608458e0" y3="4.942319477314e0" z3="7.361672063911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611750916062e0" y3="6.361744887996e0" z3="1.581766431516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842297159789e0" y3="7.048490456088e0" z3="2.065219694555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193857807e1" y3="4.273053609684e0" z3="2.575078534403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106745115902e1" y3="4.950683608010e0" z3="2.225708655023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107712437759e1" y3="6.365277435777e0" z3="2.603816996889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229249211402e1" y3="7.102687014276e0" z3="2.572303080425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474844865375e1" y3="4.338157848332e0" z3="1.743426419374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352078538207e1" y3="4.992939014767e0" z3="1.971800637359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350414738074e1" y3="6.396356152233e0" z3="2.037066712714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473133876580e1" y3="7.131699093379e0" z3="2.220500963706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721233334518e1" y3="4.299334197653e0" z3="1.215911489129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596346896278e1" y3="5.028580513969e0" z3="6.238413826705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595290036991e1" y3="6.418641243436e0" z3="9.067133355895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715232021092e1" y3="7.181798812750e0" z3="-9.819258463411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970368001403e1" y3="4.273908163652e0" z3="1.943291820270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845550773115e1" y3="4.950509368994e0" z3="1.298515683726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848132744181e1" y3="6.380083425979e0" z3="-1.284216786568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970331521326e1" y3="7.140067571698e0" z3="1.903758619100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.318182659729e-3" y3="8.507507324707e0" z3="2.312737663611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228842939710e0" y3="9.250337864316e0" z3="3.137685456809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230445314409e0" y3="1.067542300256e1" z3="1.971223933430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.793130788903e-2" y3="1.137082671971e1" z3="2.162348678860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513010577444e0" y3="8.457462225359e0" z3="-1.230290626445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232956463143e0" y3="9.192789127713e0" z3="-1.501304097255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215701258058e0" y3="1.066727166181e1" z3="-1.154280335969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455011729750e0" y3="1.136306486196e1" z3="1.744463808120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.863540998466e0" y3="8.492082861551e0" z3="-1.134623781290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681488749516e0" y3="9.295491344992e0" z3="1.593810203076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.670481430074e0" y3="1.070699825946e1" z3="2.165395941373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925503122376e0" y3="1.139504169750e1" z3="1.783992281437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394446240063e0" y3="8.536001904644e0" z3="3.942928445173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123063832141e0" y3="9.275801356859e0" z3="-1.957044747967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136579540924e0" y3="1.069937562685e1" z3="1.870566519327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387162649872e0" y3="1.135048906129e1" z3="2.292457860117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826229963885e0" y3="8.461824210319e0" z3="-8.189091525774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642665481414e0" y3="9.267942635212e0" z3="1.721838635500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627504521049e0" y3="1.063680582381e1" z3="1.995075995996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853526118902e0" y3="1.136976516048e1" z3="1.880900603957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230743313560e1" y3="8.486297463317e0" z3="2.635417072832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111760623285e1" y3="9.209856058210e0" z3="-2.509875312703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109407914423e1" y3="1.067661494908e1" z3="1.539019982255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228970604197e1" y3="1.136408564724e1" z3="9.620758297370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478063738245e1" y3="8.559993188105e0" z3="2.459933262239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356536004201e1" y3="9.211306619769e0" z3="-1.809566458430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354734754187e1" y3="1.068590277332e1" z3="-1.681952907393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475404217795e1" y3="1.138718747749e1" z3="1.696405803131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719769304633e1" y3="8.595409736147e0" z3="2.843774866986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600952904254e1" y3="9.268382091806e0" z3="3.701346701241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599165997432e1" y3="1.068954369619e1" z3="2.659573722665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720317426249e1" y3="1.139404095063e1" z3="1.331608160717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965962010767e1" y3="8.553987376401e0" z3="2.820199398153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843652713820e1" y3="9.252098389431e0" z3="2.121338021894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841364146128e1" y3="1.068065406704e1" z3="9.604820572584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966637800215e1" y3="1.137796518148e1" z3="6.927405662289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.065547921265e-2" y3="1.275667195855e1" z3="1.797359633409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237498060235e0" y3="1.349869623904e1" z3="1.323286315142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.278489816491e0" y3="1.488181468777e1" z3="1.317538043054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.474786357809e-2" y3="1.554412690314e1" z3="-2.128972370169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454913172377e0" y3="1.274667550311e1" z3="1.700509996785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235520913716e0" y3="1.345036202476e1" z3="5.310345241925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.308189523138e0" y3="1.485341502629e1" z3="-1.523878970450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481555515476e0" y3="1.559407260897e1" z3="1.983181377267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918114633942e0" y3="1.278939507297e1" z3="1.012876014232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687946465423e0" y3="1.347272189778e1" z3="1.611166480886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700030158795e0" y3="1.489616962456e1" z3="3.056740455495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908564977381e0" y3="1.559529748414e1" z3="3.336254022474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373249022802e0" y3="1.276660602407e1" z3="2.020843033428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146358319931e0" y3="1.348991961471e1" z3="1.194324783847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135698300791e0" y3="1.487910038724e1" z3="2.353437449557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374244930937e0" y3="1.558066043545e1" z3="2.614877549309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843750795699e0" y3="1.276171246739e1" z3="1.559552955382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590651110226e0" y3="1.346044885217e1" z3="2.192672411377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584969234774e0" y3="1.487402731445e1" z3="2.641196561777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845847385027e0" y3="1.556377134518e1" z3="1.827109771226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230463498287e1" y3="1.278711189708e1" z3="8.759882556781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106498341595e1" y3="1.347430991207e1" z3="1.141650576102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108589442322e1" y3="1.489015635607e1" z3="2.575791746400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229504798021e1" y3="1.558020968098e1" z3="2.684985246730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474249395230e1" y3="1.279417336269e1" z3="1.805020888459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352981618493e1" y3="1.349152403448e1" z3="1.070566468241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351039284813e1" y3="1.490105734527e1" z3="2.156193516133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474577230494e1" y3="1.561667950083e1" z3="3.013294772177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720156903059e1" y3="1.279221102012e1" z3="8.980394677874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596996573264e1" y3="1.350869877518e1" z3="1.399193365426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598152393330e1" y3="1.492526202248e1" z3="2.375967390992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721247509528e1" y3="1.561236247364e1" z3="2.320971406338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964568084573e1" y3="1.277888277814e1" z3="1.119436884285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842461867065e1" y3="1.349253895973e1" z3="1.601045622224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843153047269e1" y3="1.491860852562e1" z3="2.965852426779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964993011295e1" y3="1.560938756654e1" z3="2.877699127220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.571153453070e-2" y3="1.706589838372e1" z3="-1.003539034734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254937424860e0" y3="1.776451033821e1" z3="1.411062807375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206185300923e0" y3="1.918183560349e1" z3="7.580631127072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.091680145787e-2" y3="1.985482226025e1" z3="4.326617731991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476410942614e0" y3="1.700600770643e1" z3="1.428429279296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270587230011e0" y3="1.774378423085e1" z3="2.948427306701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272959629098e0" y3="1.913544244878e1" z3="1.845226553953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.526407726045e0" y3="1.982979200724e1" z3="8.743415522038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915019374463e0" y3="1.700078017752e1" z3="2.082934809704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719928775840e0" y3="1.772202757044e1" z3="1.049150736285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729996745172e0" y3="1.912113467605e1" z3="2.818217540185e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944952791015e0" y3="1.983329564099e1" z3="-1.547594104811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361635775784e0" y3="1.700478088921e1" z3="5.636219477797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.142421292876e0" y3="1.772414262669e1" z3="-5.533072331199e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179285310210e0" y3="1.915105092333e1" z3="1.386195558613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389474644926e0" y3="1.984420438043e1" z3="7.797663907243e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843867444093e0" y3="1.701557408950e1" z3="1.066039200891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620320367794e0" y3="1.772394104569e1" z3="3.883723122058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629124878569e0" y3="1.911037631327e1" z3="-6.234740249707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855028905866e0" y3="1.982662486427e1" z3="7.048800741063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230223712438e1" y3="1.699620207271e1" z3="-2.939808566609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105869984870e1" y3="1.771368305110e1" z3="1.849211374636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108126645236e1" y3="1.911253093494e1" z3="-1.404803796056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230879888872e1" y3="1.983699014766e1" z3="-7.848702599388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475692873923e1" y3="1.704273122405e1" z3="2.106036961119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353075159305e1" y3="1.774080171178e1" z3="8.901762452164e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353001466440e1" y3="1.915600755003e1" z3="4.745197865886e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474228293242e1" y3="1.987247229923e1" z3="1.118663274908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720507593656e1" y3="1.703996690885e1" z3="1.430774787083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597761710479e1" y3="1.774847279777e1" z3="9.572841723949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598244690700e1" y3="1.914890283469e1" z3="-2.915161047022e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721471910203e1" y3="1.983050846609e1" z3="1.792657077672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965805730668e1" y3="1.703769007495e1" z3="2.176716118991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844708257625e1" y3="1.773802370090e1" z3="9.151739492270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847249262417e1" y3="1.914363393895e1" z3="1.787266540783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967163408673e1" y3="1.987202402852e1" z3="3.376420478283e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.336024136773e-1" y3="1.626682845338e1" z3="-1.388226658611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.477533077484e0" y3="1.699196124352e1" z3="-1.722111018365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298921940778e1" y3="1.691984554237e1" z3="-1.699495153581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.878223607775e0" y3="1.443789549560e1" z3="-1.503468078515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.017063374591e1" y3="1.435255275935e1" z3="-1.786355142356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.698801845808e1" y3="1.409358638971e1" z3="-1.777440215915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.163980612437e0" y3="9.999719801731e0" z3="-1.386359943980e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.763167851078e0" y3="9.077461806677e0" z3="-1.501912747137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353639437182e1" y3="9.911405592253e0" z3="-1.366814981235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.724921344609e0" y3="8.576663185425e0" z3="-1.387532856606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042272225717e1" y3="8.725863528129e0" z3="-1.431885100867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783078801423e1" y3="6.858948347030e0" z3="-1.368518875712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.826744762702e0" y3="2.531963800380e0" z3="-1.347396096154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.594238046612e0" y3="2.468897083657e0" z3="-1.339915723721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.386190562153e1" y3="2.634220941183e0" z3="-1.391064460881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.505785041915e0" y3="1.302081753495e0" z3="-1.335513444881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="9.047583257787e0" y3="1.079428083231e0" z3="-1.428900941795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661318134326e1" y3="4.637508691699e-1" z3="-1.380788040476e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0794,-.0184,.0591;-1.1707,.7039,.1052;-1.1468,2.1148,-.0883;.0356,2.8678,.2102;2.5472,-.0387,.2346;1.3243,.6934,-.1457;1.2633,2.1485,.1756;2.5209,2.8536,.2848;4.9758,-.0079,.0806;3.7656,.6809,.2438;3.7071,2.0989,.2995;4.9329,2.8393,-.0444;7.4381,-.0127,-.0008;6.2178,.6515,.0955;6.2334,2.1151,-.0982;7.4099,2.844,.2695;9.8845,-.028,.1969;8.69,.7547,-.2413;8.5919,2.1413,.322;9.8496,2.8339,.2608;12.2988,-.0011,.1072;11.0759,.6651,.2555;11.0761,2.1206,.3656;12.2561,2.8613,.3215;14.714,.0274,.0595;13.5145,.7276,.0822;13.5035,2.1999,-.1375;14.7673,2.8766,.2371;17.2312,.0246,-.1254;15.9647,.7577,-.1028;15.9915,2.1718,.2855;17.1815,2.8692,.2753;19.6951,.0385,.0997;18.4628,.743,.1625;18.4559,2.1326,.2639;19.6421,2.8483,-.0143;.0378,4.2724,.1132;-1.2103,4.9701,.1249;-1.236,6.3935,.2115;-.0026,7.1071,.2113;2.514,4.2764,.1629;1.2827,4.9746,.0578;1.2635,6.3745,.11;2.4786,7.0477,.2203;4.9627,4.2716,.1719;3.757,4.9752,.2858;3.7177,6.3717,.3262;4.9376,7.0908,.2362;7.4095,4.2489,.1492;6.1566,4.9864,.1723;6.1671,6.4046,.2197;7.3994,7.1068,.1776;9.8504,4.2545,.1131;8.6388,4.9423,.0736;8.6118,6.3617,.1582;9.8423,7.0485,.2065;12.2819,4.2731,.2575;11.0675,4.9507,.2226;11.0771,6.3653,.2604;12.2925,7.1027,.2572;14.7484,4.3382,.1743;13.5208,4.9929,.1972;13.5041,6.3964,.2037;14.7313,7.1317,.2221;17.2123,4.2993,.1216;15.9635,5.0286,.0624;15.9529,6.4186,.0907;17.1523,7.1818,-.0982;19.7037,4.2739,.1943;18.4555,4.9505,.1299;18.4813,6.3801,-.1284;19.7033,7.1401,.1904;-.0013,8.5075,.2313;-1.2288,9.2503,.3138;-1.2304,10.6754,.1971;-.0179,11.3708,.2162;2.513,8.4575,-.0123;1.233,9.1928,-.1501;1.2157,10.6673,-.1154;2.455,11.3631,.1744;4.8635,8.4921,-.1135;3.6815,9.2955,.1594;3.6705,10.707,.2165;4.9255,11.395,.1784;7.3944,8.536,.0394;6.1231,9.2758,-.1957;6.1366,10.6994,.1871;7.3872,11.3505,.2292;9.8262,8.4618,-.0819;8.6427,9.2679,.1722;8.6275,10.6368,.1995;9.8535,11.3698,.1881;12.3074,8.4863,.2635;11.1176,9.2099,-.0251;11.0941,10.6766,.1539;12.2897,11.3641,.0962;14.7806,8.56,.246;13.5654,9.2113,-.0181;13.5473,10.6859,-.1682;14.754,11.3872,.1696;17.1977,8.5954,.2844;16.0095,9.2684,.3701;15.9917,10.6895,.266;17.2032,11.394,.1332;19.6596,8.554,.282;18.4365,9.2521,.2121;18.4136,10.6807,.096;19.6664,11.378,.0693;-.0107,12.7567,.1797;-1.2375,13.4987,.1323;-1.2785,14.8818,.1318;-.0347,15.5441,-.2129;2.4549,12.7467,.1701;1.2355,13.4504,.0531;1.3082,14.8534,-.1524;2.4816,15.5941,.1983;4.9181,12.7894,.1013;3.6879,13.4727,.1611;3.7,14.8962,.3057;4.9086,15.5953,.3336;7.3732,12.7666,.2021;6.1464,13.4899,.1194;6.1357,14.8791,.2353;7.3742,15.5807,.2615;9.8438,12.7617,.156;8.5907,13.4604,.2193;8.585,14.874,.2641;9.8458,15.5638,.1827;12.3046,12.7871,.0876;11.065,13.4743,.1142;11.0859,14.8902,.2576;12.295,15.5802,.2685;14.7425,12.7942,.1805;13.5298,13.4915,.1071;13.5104,14.9011,.2156;14.7458,15.6167,.3013;17.2016,12.7922,.0898;15.97,13.5087,.1399;15.9815,14.9253,.2376;17.2125,15.6124,.2321;19.6457,12.7789,.1119;18.4246,13.4925,.1601;18.4315,14.9186,.2966;19.6499,15.6094,.2878;-.0257,17.0659,-.1004;-1.2549,17.7645,.1411;-1.2062,19.1818,.0758;.0309,19.8548,.0433;2.4764,17.006,.1428;1.2706,17.7438,.0295;1.273,19.1354,.0185;2.5264,19.8298,.0874;4.915,17.0008,.2083;3.7199,17.722,.1049;3.73,19.1211,.0028;4.945,19.8333,-.0155;7.3616,17.0048,.0564;6.1424,17.7241,-.0055;6.1793,19.1511,.0139;7.3895,19.8442,.0078;9.8439,17.0156,.1066;8.6203,17.7239,.0388;8.6291,19.1104,-.0062;9.855,19.8266,.0705;12.3022,16.9962,-.0029;11.0587,17.7137,.0185;11.0813,19.1125,-.014;12.3088,19.837,-.0078;14.7569,17.0427,.2106;13.5308,17.7408,.0089;13.53,19.156,.0047;14.7423,19.8725,.0112;17.2051,17.04,.1431;15.9776,17.7485,.0957;15.9824,19.1489,-.0029;17.2147,19.8305,.0179;19.6581,17.0377,.2177;18.4471,17.738,.0915;18.4725,19.1436,.0179;19.6716,19.872,.0338;-.1336,16.2668,-1.3882;6.4775,16.992,-1.7221;12.9892,16.9198,-1.6995;1.8782,14.4379,-1.5035;10.1706,14.3526,-1.7864;16.988,14.0936,-1.7774;1.164,9.9997,-1.3864;6.7632,9.0775,-1.5019;13.5364,9.9114,-1.3668;3.7249,8.5767,-1.3875;10.4227,8.7259,-1.4319;17.8308,6.8589,-1.3685;-1.8267,2.532,-1.3474;5.5942,2.4689,-1.3399;13.8619,2.6342,-1.3911;1.5058,1.3021,-1.3355;9.0476,1.0794,-1.4289;16.6132,.4638,-1.3808;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35963.7286735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.7391653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9119400</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-43349.4544609</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35155.7165561</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2486851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35883.5739823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.5097632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8430095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35870.3469676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.5396050</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2489324</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.2689917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.2802332</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295309</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.7554820</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.9966088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9743858</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.8786661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.1025233</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2353683</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.5930620</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.0417838</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0656354</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8917851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.8853389</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2999978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.7124694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.6843961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1975930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.6613951</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.2720071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2657290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.6073915</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.7355417</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3055019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.9571325</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.0554650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2894080</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.7378199</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.5625946</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2816568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.8292922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.5488109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3113034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.8623985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.4293547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3139991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.4775694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.3516541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3774542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.7243117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1939698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3057285</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1963160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1405192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3452164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1693037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1532188</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3414531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9858725</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1260636</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3444695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7413793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0943839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3317053</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8940577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1388955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3439805</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9681444</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1671918</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3438794</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0361138</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1860401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3454193</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1054616</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2039954</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3427152</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1688703</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2240246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3474006</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1479416</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2189410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3437636</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1560646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2239728</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3392228</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1584045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2254438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3431705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1594456</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2306101</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3432108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1675673</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2308414</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3442672</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1577872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2308747</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3431625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1434520</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2305943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3436134</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1440973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2304482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3422353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1187618</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2268351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3431180</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1212967</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2266982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3437095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1139546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2252701</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3433617</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1115360</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2245716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3435059</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1097966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2242358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1067250</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2236034</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434848</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1057496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2234120</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3433718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1046275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2232255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434720</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1049985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2232672</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3435425</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1035676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2230450</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434608</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1022922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2228533</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="47">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1035523</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2230636</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434566</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="48">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1030474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2229987</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434525</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="49">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1033636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2231289</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="50">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1033742</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2231463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="51">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1038921</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2232654</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="52">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1035839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2232136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434415</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="53">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.1037096</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2232434</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3434492</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.103447</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.046919772846e0 -2.421652829739e-1 6.895907369833e-2 1.092862114543e0 -2.083855960329e0 -1.780143084139e-1 -1.142596788600e0 1.268676511268e0 -6.659186711890e-1 7.759334312433e-1 7.762973311074e-1 -7.578595079986e-1 7.376146442179e-1 -3.067043179534e-1 -3.281661609761e-1 4.419705876665e-1 -3.763186905229e-1 2.297951374476e0 9.411500542021e-1 5.577046439582e-2 -8.231372351042e-1 1.712081264231e-1 -4.167831017927e-1 2.407125991870e-1 5.046640092623e-1 -1.260374329451e0 3.971055492632e-1 -1.651343961973e0 1.648349288549e-1 6.037848341838e-2 4.155538734253e-1 1.147151953847e0 -9.240289046478e-1 -3.125272560252e-1 -4.098966011077e-1 -3.094693485063e-1 -1.619159336832e0 -5.957143822611e-1 -1.339932773855e-1 5.022006246456e-1 5.128382429553e-1 -4.203897019033e-1 -8.280949209183e-1 -9.248946847054e-1 2.436068260023e-1 5.027532800945e-1 6.390209890082e-1 -7.348937580476e-1 -3.903863010137e-1 -7.671459886638e-1 2.958265647880e-2 
-7.219410276281e-1 -9.900833615579e-1 4.090644503282e0 1.502647539853e0 3.141674792197e-1 -1.673223912791e-1 -3.636699670072e-1 5.345485404454e-1 6.920672233579e-1 5.415274969543e-1 -9.361134304025e-1 1.853599216699e-1 3.278120755775e-1 1.157568917936e0 2.765656361336e-1 -3.516146331403e-1 2.337247760162e-1 -4.704725014104e-1 2.705306412054e-1 -3.887704805160e-2 -6.049012551060e-1 -2.762644345144e-1 -6.095100426539e-1 -2.600291043187e-1 1.278856811130e-1 -7.613554581701e-1 -2.027766084223e-1 -3.657539369859e-1 -3.791792087976e-1 1.558577703022e0 -1.005406600245e-1 1.189662989692e0 -9.625995629049e-1 4.932269327950e-1 -1.097258927493e0 -1.900669328267e-1 -5.525090136730e-1 5.037102663011e-1 -2.710252621023e-2 -6.060592121607e-1 -6.595860461624e-2 -6.460953320150e-1 1.738909501506e0 -2.247778193943e-1 -3.681108893471e-2 2.789247170661e-1 -8.579131436757e-1 5.247899614895e-2 4.907076783821e-1 8.623764483531e-1 -6.774011917874e-2 -2.672922165976e0 -5.506599202847e-1 -3.176578072725e-1 1.880900724651e0 
2.393394185809e-1 -9.140792810065e-1 -4.544319780568e-2 -1.210930850379e0 1.461736298654e-1 1.919518280578e-1 1.138201492886e-1 3.061427428008e-1 1.373721859871e0 6.042748597738e-1 1.465323034134e-1 5.072371058665e-1 -3.387103994124e-1 -4.980494641430e-2 9.841894293283e-2 -4.942943693020e-1 6.108215883110e-1 -1.300506269801e-2 -3.946162164799e-1 6.333917129587e-1 -7.708958528898e-1 5.338127920814e-1 3.497459018279e-1 1.637284335657e-1 1.044370211580e0 3.373281057761e-2 -2.101880605765e-1 4.009129933752e-1 3.300147391149e-1 -1.073127683706e0 -8.269019568236e-1 -1.831915550865e-1 1.078991568601e0 7.405054446971e-1 -2.200402546790e-1 -6.584643670551e-1 -2.172911247744e-1 -4.255312717948e-3 -5.529261119025e-1 5.730345994022e-1 6.211466929373e-2 1.461813476361e0 -8.985489597202e-1 1.545084612863e-1 9.514268340344e-2 4.811383531204e-1 -1.196028157304e-1 1.025967675845e-3 -7.278052456650e-1 -3.506639031715e-1 4.772890095817e-1 -1.622185564480e0 9.271621689687e-1 -1.478446129795e0 6.874889912445e-1 7.370441226189e-1 
-2.152569966027e-1 3.698519010312e-1 -1.647539683272e-2 7.626292237417e-1 -7.445816673484e-1 -1.690631485114e-1 -2.165543177512e-2 -9.546360245560e-1 2.718040459857e-1 2.963107893745e-1 7.170076596417e-1 6.011051601134e-2 -1.865985363351e0 7.191436737605e-1 -2.975207771252e-1 -2.225294274993e-1 4.393073649463e-1 3.995174966771e-1 3.120831269834e-1 -1.785589393306e0 4.621391814111e-1 -4.022958066816e-1 5.885393636641e-1 9.966220119175e-2 1.220356864667e0 8.278330702852e-2 2.375345748659e-1 7.254289043783e-1 -9.352551590757e-2 9.377311781310e-2 -1.353833869805e-2 -3.236457494422e-1 3.757356463765e-1 8.711203110175e-1 -5.586197297190e-1 3.919784827098e-1 -1.003270878278e0 7.523037632204e-1 2.689642685233e-1 1.292993807246e0 -4.270909898986e-1 -2.642565392502e-1 -1.196501466018e0 3.384402629457e-1 -1.719630678700e-1 -2.310694840573e-1 2.186278918190e-1 -1.447586748067e-1 -4.476303014421e-1 1.483753233104e0 -3.554127285148e-1 -1.324737026770e0 -2.477154764791e-1 -7.820481537909e-2 -8.726519294101e-1 
-2.301847597577e-2 -3.768305711565e-1 1.224846187721e0 -2.394208410366e-1 -6.195388493881e-1 -1.488729025817e-1 -7.309222054964e-1 1.821225867105e-1 -1.139524524623e-1 1.791599123163e-1 -5.135179170474e-1 -2.923713910149e-1 1.680534032890e-1 7.164429606753e-1 -2.369829750235e-1 -5.107373559892e-1 -5.621001662546e-1 3.621504099738e-1 2.769996676680e-1 6.747015779803e-1 2.236550372631e-1 6.479643746824e-1 -2.035280012430e-1 -6.391319208705e-1 9.232562852415e-2 3.572376865699e-1 -4.652280698479e-2 -1.196368602812e0 -4.584910686271e-1 1.202594213651e0 -4.855543259443e-1 1.448773188770e-2 -8.895110117131e-1 -7.138410388008e-1 1.236276665631e-1 -1.107444952415e-1 2.255600057099e-1 -1.079759366123e0 8.861339430988e-1 -1.979450010188e-1 -1.496364354021e0 7.296459016722e-1 -6.174579042658e-1 -3.288707355024e-1 -1.251593286292e0 -6.216211862700e-2 -2.537259361969e-1 1.169233257964e0 1.308090713279e0 -4.923045796519e-1 -1.433632466240e0 -1.082037323476e0 -2.982811251744e-1 2.639042191827e-1 4.571478130913e-1 
1.989491162426e-1 3.739554217270e-1 -4.110608423686e-1 -6.742120082407e-2 1.072468543813e0 2.842315854646e-1 -1.036537144417e0 -1.580419446875e0 3.876361704465e-1 -1.151211748616e0 -3.111256696942e-1 -9.188239797720e-1 -6.036555387242e-1 -2.529305943277e-1 1.167226378248e0 -1.414352243863e-1 1.525298194247e0 -1.602144483891e0 4.273685262099e-1 -2.001594991937e0 -6.585153545618e-2 -3.663574566451e-1 -6.795459512196e-1 -5.758709849837e-2 6.319595870562e-1 1.756550724110e0 2.749723525336e-1 -1.827615263105e-1 1.731392253607e0 -1.628540577230e0 -7.032530667058e-1 -2.319998303429e0 5.485399848482e-1 -7.298097704924e-1 -1.233128988771e0 3.962796999499e-1 -1.617963413008e-1 6.976935860382e-2 -6.453219419130e-1 7.906479529029e-2 6.013536890092e-1 -1.290538011385e0 -3.978996847398e-1 -9.931115333037e-1 1.224938216992e0 1.248609149881e-1 1.300085399274e0 -5.474671919381e-1 5.749216845349e-1 -1.056461513374e0 -6.685919370866e-1 5.130772964588e-1 6.429074809151e-2 9.145802438707e-1 -7.845443537684e-1 -4.366549895368e-1 
-1.134910645527e0 5.886529872307e-1 9.011422304791e-1 -1.310415926472e-1 4.434595837953e-1 9.324274574201e-1 1.078999124189e0 6.559399405769e-1 1.101777372687e0 4.211913452419e-1 3.500609619539e-1 1.144694890420e-1 -9.279987335780e-1 3.219308594735e-2 -4.329907763536e-1 4.477607586452e-1 -2.019972588841e0 8.123073536009e-1 1.692453387391e0 1.143219508496e0 -4.867918406681e-1 6.507862293098e-1 5.731355940166e-1 3.582245775030e-2 -6.227262461226e-2 6.810696116589e-1 -4.688555020485e-1 -3.482974684558e-1 -2.220740705559e-1 4.535564907271e-1 1.203932965473e-1 -4.538285443508e-1 8.992157972842e-2 1.502018705004e-1 2.605650822071e-2 2.700399760668e-1 -3.720727105089e-1 6.611017483270e-1 6.674275006061e-1 5.836930430376e-1 2.650601833904e-1 -3.004519978135e-1 -6.273842073731e-2 -1.707392231828e-1 -5.205756520734e-1 1.215692216276e-1 3.894319028496e-1 3.323031100944e-1 2.581912678160e-1 1.463209149114e-1 3.635522417587e-1 9.675254652231e-2 -1.555502329577e-1 -7.592657847241e-1 1.196737377776e0 -9.151005520764e-1 
-4.832375102270e-1 -7.383126821480e-1 2.384385916600e-1 4.011831228053e-1 -1.438057780641e-1 7.589597109484e-2 -1.939662380720e-1 -2.831613982707e-1 -6.121343572858e-1 -1.391324058023e-1 4.591192820276e-1 -2.293176527864e-1 7.966609404864e-1 -4.020123570704e-1 -3.565312600082e-1 -7.616438030012e-1 5.696079024804e-1 5.188712737903e-1 9.101192225965e-1 -4.442301725771e-1 2.654178424015e-1 4.758285127234e-1 6.504731423036e-1 -5.400121690363e-1 -2.163484604702e-1 8.444683551229e-1 -1.840595286030e-1 1.430173873062e-1 -2.817055541759e-1 -4.416148855753e-2 -8.062557496533e-1 1.199263723880e-1 2.813247732991e-2 -4.447200332037e-1 1.575719734095e0 1.154425044556e-1 6.701644623443e-2 8.789778118324e-1 1.860875931498e-1 7.410995563624e-1 7.100092020501e-1 1.347403678821e-1 2.829038750518e-1 -1.259223828381e0 -2.652427679345e-1 1.656938219818e-1 9.920464205592e-2 -4.619195046153e-1 1.043559003718e0 -1.575873966454e0 -8.243774639980e-1 -9.578544986445e-2 2.961182788182e-1 -1.656297266654e-2 -9.147355097331e-1 
-8.663340796327e-1 1.399370648886e-1 8.542563203225e-1 6.105705083201e-1 9.377927340085e-2 2.006886038358e-1 -2.637287638370e-1 -5.143990999923e-2 -5.665446257292e-1 1.306674453244e-1 -1.198033954046e-1 6.628794222954e-2 -5.947034870856e-1 2.988745921926e-1 -6.378452445210e-1 6.892054028976e-1 1.867043251042e-1 -6.118014408553e-2 4.922793006485e-1 -2.776711872589e-2 -4.035863611781e-1 -1.306696324616e0 2.821282868774e-1 9.638669183694e-2 2.978053972735e-1 3.866072845677e-1 7.757384278214e-1 1.010252459989e0 4.718721974413e-1 1.208171200271e0 -8.972419448831e-1 -1.696310418730e0 -6.188975071433e-1 -1.000244651619e0 -1.802619678713e0 -6.851773591064e-1 2.216802074421e-1 -4.651769482770e-1 7.879634311921e-1 1.111838508823e-1 -8.781324083527e-2 -6.932967257725e-2 -9.458829288021e-1 -1.432330371644e-1 -2.528571945421e-1 -7.280995341548e-1 -8.523238518934e-2 -6.088868812476e-2 7.626944120011e-1 3.300237006407e-1 2.971700595872e-1 1.532522271863e-1 -2.466784328484e-1 2.073005867205e-1 -6.467912527413e-1 
-2.152005451080e0 -7.543057531076e-2 -1.944238046119e-1 -1.027460929849e-1 -2.991904112248e-1 5.724156661418e-1 3.208803648716e-1 -2.706625162330e-1 9.312791720399e-1 3.687997684863e-1 4.827225639509e-1 -7.351681387361e-1 -1.532281388076e-1 5.075835769170e-1 -1.133036541815e0 -1.396820657598e0 3.147824017792e-1 6.281939174532e-1 -4.109956584483e-1 -1.940951084017e-2 3.432539188724e-1 2.376771232487e-1 3.552015443078e-1 -5.744851658909e-1 1.640286483801e-1 -2.447206881725e-1 -1.076402268007e0 3.244315017212e-1 6.596721684186e-1 1.229994095880e0 2.957463917870e-1 1.472566129918e-1 -1.486426966991e-1 -3.804140751319e-1 5.171401579196e-1 2.043878611222e-1 -3.034037409966e-1 -5.637341257922e-1 -1.580128000916e-1 4.782839256686e-1 -1.809498519165e0 3.950999418528e-1 2.955420263167e-1 9.314758217585e-1 1.085165814028e0 3.772314858047e-1 -4.706803266656e-2 1.565621295263e0 -1.166421250026e0 8.761610638834e-1 1.294886898973e0 3.528389561501e0 -7.671090117274e-1 1.371956904127e0 3.590350493423e0 -2.704520710272e0 
-2.499859420790e-1 9.162348689244e-1 3.477876646894e-1 5.810173017076e-1 1.273289475505e0 -6.019506194988e-1 -6.063471114786e-1 5.523035864071e-1 -2.357105056340e-2 -4.897145438745e-1 -7.035473292365e-2 4.605211402874e-2 -7.191473901950e-1 1.697884174791e0 3.111494413570e-1 -5.559094426150e-1 -1.544385515517e-3 1.051812826663e0 1.199483460946e0 3.015003856230e-1 4.954751981524e-1 7.452814409260e-1 2.138133822724e0 1.804644948309e-1 -1.416031958943e-1 9.819529476962e-1 -8.974690894004e-2 -1.879152002479e-1 1.207217008472e0 -4.454976814091e-1 3.436792266705e-1 4.285222911667e-1 8.500257563146e-1 -3.637314301194e-1 -6.869342539585e-1 -8.623375644446e-1 1.811822107723e0 -1.918769765470e0 7.243618725821e-2 6.545048637088e-1 -4.674383011488e0 3.175549396001e-2 3.326984404243e-1 1.433885647688e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.455812091882e-1 -3.743289482451e-1 4.744614921269e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.674383011488e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.150021247220e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.674383011488e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011509735076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.101358691318e-1 5.054084042255e-1 4.606134149409e-1 7.773221324921e-1 4.533824453831e-1 5.018792082193e-1 1.589922056469e-1 4.875459197020e-1 4.802434838219e-2 3.146458459442e-2 4.021495736906e-3 2.620312020175e-2 4.651658641922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012234479792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010894723046e-1 5.092064605351e-1 4.628210613388e-1 7.654301494699e-1 4.509776637950e-1 4.859251579170e-1 1.684291405822e-1 5.055135144845e-1 4.692430661063e-2 2.761666838940e-2 4.682363009691e-3 3.481693991996e-2 4.880158143570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962983016038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.702379269338e-1 6.006311255386e-1 3.732171789082e-1 5.634937227281e-1 3.773338778475e-1 5.661916817828e-1 3.004591864419e-1 5.265651748665e-1 5.215776995093e-2 6.258032746995e-2 5.963897913303e-2 5.695028362276e-2 5.352578081392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045265989175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994001421964e-1 5.028774869018e-1 4.535906413064e-1 8.001597949165e-1 4.891304076923e-1 4.976141329476e-1 1.760747077330e-1 4.631087161395e-1 4.955713873275e-2 3.291121603307e-2 6.459565688056e-3 2.739381188835e-2 4.698822699968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009950152021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013556696519e-1 5.175487165702e-1 4.775127594199e-1 7.557377775366e-1 4.891167491205e-1 4.895126909615e-1 1.598511082979e-1 4.645408845082e-1 4.648899470275e-2 3.145761852134e-2 6.504925178432e-3 2.428425848960e-2 4.603799906242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042690777560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.620068884992e-1 6.000074390630e-1 3.660750400857e-1 5.733894240444e-1 3.780461593777e-1 5.251016141491e-1 3.309709772626e-1 5.595696758517e-1 6.186456984467e-2 7.408290711260e-2 7.787950476807e-2 8.182127032100e-2 5.187530718001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924367579186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.437429745656e-1 5.774075182588e-1 4.658560356798e-1 5.910041134957e-1 4.107488631126e-1 4.810689187690e-1 2.054686899059e-1 5.412472057911e-1 4.813934405824e-2 3.221401904377e-2 3.592456641451e-2 4.517178367212e-2 4.637354641890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008320263873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965656653659e-1 5.103394548031e-1 4.487660615512e-1 7.606792125498e-1 4.541989281634e-1 5.037588300346e-1 1.814498070748e-1 4.875753630926e-1 4.778900696362e-2 3.273005028584e-2 5.622744773661e-3 3.105499981781e-2 4.779013939623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987997894259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717573277870e-1 5.222414468422e-1 4.496225605104e-1 7.348762877678e-1 4.363907741085e-1 5.031453157613e-1 1.877654236353e-1 5.155290152569e-1 4.766545955030e-2 3.202266228079e-2 3.813192060920e-3 3.546923680568e-2 4.769919189157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993205212869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721032692087e-1 5.219606745647e-1 4.386075970812e-1 7.305390497945e-1 4.464924134663e-1 5.065290427698e-1 1.962511023760e-1 5.116112178487e-1 4.673421017385e-2 3.266457199248e-2 4.043791851965e-3 3.579479001591e-2 4.987348172544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008025573126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995187865297e-1 5.117075830605e-1 4.524762874545e-1 7.481806778795e-1 5.029640306867e-1 5.009637041602e-1 1.716548367506e-1 4.547684183551e-1 4.684005827903e-2 3.603072838267e-2 6.641052458758e-3 2.904768984419e-2 4.723171928424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965951597741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014758015676e-1 5.815618998871e-1 4.002826907958e-1 5.740610726149e-1 3.950352331029e-1 5.367772856549e-1 2.848967174344e-1 5.257231397563e-1 4.835584966229e-2 5.611976974014e-2 5.785703187715e-2 5.132614355533e-2 5.247896209220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001728167768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156214611225e-1 5.111060395290e-1 4.479910835637e-1 7.358201018816e-1 4.697403473305e-1 5.042056095368e-1 1.617886499418e-1 4.976565513518e-1 4.613832570674e-2 3.034455829509e-2 4.572401143183e-3 2.661054209727e-2 5.013249626800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013098861200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995747750099e-1 5.115709649616e-1 4.764491125155e-1 7.632278084835e-1 4.380405864067e-1 4.668012242416e-1 1.712001193849e-1 5.253090210758e-1 4.519512135544e-2 2.444863587183e-2 4.266648930947e-3 3.522740295836e-2 5.178744000351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980361797361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847085514914e-1 5.944933761038e-1 3.762541041898e-1 5.658743817393e-1 3.752353855505e-1 5.541240467017e-1 3.029615541925e-1 5.331064938803e-1 5.050209349313e-2 6.334804442765e-2 6.460385033852e-2 5.992059307439e-2 5.522932217821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044035947842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791226945709e-1 5.127586390999e-1 4.452041654970e-1 7.708666023539e-1 4.874314604637e-1 5.047037359747e-1 1.978249680977e-1 4.811376969225e-1 4.916046619483e-2 3.335266666303e-2 6.893590961810e-3 2.496930897354e-2 5.060995206833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997334515858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933631209806e-1 5.360990514614e-1 4.527990989121e-1 7.076977139630e-1 5.183248179719e-1 5.011327204866e-1 1.628544847956e-1 4.682501184310e-1 4.411536760084e-2 3.132542292275e-2 9.993394767170e-3 2.349065750289e-2 4.788854606187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.089897933941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.794158644774e-1 5.839582419669e-1 3.879059137053e-1 5.731299167798e-1 3.866916029833e-1 5.120682225836e-1 3.601577933785e-1 5.169799349305e-1 6.095976757619e-2 1.001471812637e-1 8.695075566383e-2 9.515963256562e-2 4.637310606630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995301702576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925797588237e-1 5.466754518370e-1 5.608596426387e-1 6.796468796217e-1 4.577501802419e-1 4.338844828756e-1 1.601167631404e-1 5.021002142243e-1 4.693331829357e-2 2.013564823916e-2 1.198579550050e-2 3.771531834102e-2 4.491824879905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972840511924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969664015315e-1 5.145488272805e-1 4.321087428302e-1 7.164908218631e-1 4.378515935006e-1 5.117835639767e-1 1.858263189026e-1 5.077611248874e-1 4.747480957707e-2 3.462107619203e-2 6.929627348540e-3 3.209630360836e-2 4.838130042537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985340986519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800638176628e-1 5.178946821839e-1 4.444077234987e-1 7.456449848593e-1 4.383028816232e-1 5.037126050360e-1 1.779259574778e-1 5.138593891460e-1 4.702760587914e-2 2.988686244460e-2 2.978516484251e-3 3.562821822700e-2 4.800774199629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991415567110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816713596332e-1 5.174557599093e-1 4.475246025140e-1 7.178170205002e-1 4.389615854566e-1 4.967076211964e-1 1.950342150629e-1 5.241450757873e-1 4.506706686941e-2 3.240496308816e-2 4.915334595944e-3 3.752989432088e-2 5.218106817563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999208207494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868021440542e-1 5.159153776078e-1 4.493821646666e-1 7.568348109536e-1 4.619863058053e-1 4.928451198496e-1 1.743768224240e-1 4.976353906884e-1 4.518430684354e-2 3.209814579928e-2 3.017307363605e-3 3.376564114438e-2 4.936467029405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018411537984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010510378769e-1 5.157641585563e-1 4.675130294856e-1 7.542136598328e-1 4.935001771916e-1 4.917150081178e-1 1.638714517738e-1 4.732370434177e-1 4.566145956118e-2 3.211959361768e-2 6.916128948748e-3 2.543727998983e-2 4.741150961375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011657740402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997242875807e-1 5.077745619724e-1 4.433828323951e-1 7.614414037562e-1 4.640144118407e-1 5.047284506409e-1 1.748646970469e-1 4.940289677651e-1 4.742981381592e-2 3.274275927883e-2 4.432684602384e-3 2.855683215698e-2 4.853603754963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010773489759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.091950141742e-1 5.092787643368e-1 4.647543418254e-1 7.616233926971e-1 4.557735165926e-1 4.862867755195e-1 1.609316608211e-1 5.046258381956e-1 4.808507323549e-2 2.520291444861e-2 3.975814344091e-3 3.391309950556e-2 4.712728406323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024036753507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.592292130371e-1 6.033786406221e-1 3.930368909726e-1 5.547175858642e-1 3.878765571728e-1 5.224928770627e-1 3.378243688403e-1 5.224586925823e-1 4.649393270002e-2 8.080679397451e-2 7.916153171118e-2 7.781176082347e-2 5.874790814333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941315182398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715600867269e-1 5.710166152142e-1 4.643352339376e-1 6.115531445683e-1 4.686039597805e-1 4.930079051327e-1 1.754138970106e-1 4.986093487126e-1 4.548440988193e-2 3.374713154000e-2 2.514683767092e-2 3.453717272809e-2 4.829943949326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978888908545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860219578995e-1 5.906786456236e-1 3.716387877357e-1 5.927244941562e-1 3.885959303594e-1 5.549831152005e-1 2.829430643256e-1 5.327271286716e-1 4.989569100223e-2 6.041650803921e-2 5.930756043987e-2 5.403111078027e-2 5.492491431160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975206989886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851315771760e-1 5.920087764990e-1 4.021595760768e-1 5.606524519189e-1 3.725267021182e-1 5.392192421014e-1 3.009725154798e-1 5.390227339745e-1 4.933242192885e-2 5.952468182027e-2 6.450033971582e-2 5.768556169912e-2 5.247040937762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039193150723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919953150981e-1 5.070750195516e-1 4.900140646923e-1 7.771233979644e-1 4.583924819930e-1 4.595782182756e-1 1.889917571719e-1 5.029372355633e-1 4.694006769355e-2 2.526980638023e-2 7.092030801430e-3 3.368121123547e-2 5.010254430241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979289459949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884614764999e-1 5.171143863710e-1 4.494794829339e-1 7.343288631317e-1 4.552597270603e-1 4.977436428026e-1 1.751771835035e-1 4.946094041296e-1 4.686658596192e-2 3.338146796011e-2 2.755673515478e-3 3.735778459342e-2 4.675378148518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996495030982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866120685813e-1 5.136041729189e-1 4.539421265005e-1 7.610133457523e-1 4.364662910028e-1 4.939756646443e-1 1.771228822827e-1 5.095024480452e-1 4.649659435045e-2 3.280540887785e-2 2.853870513468e-3 3.410990579182e-2 4.799025172057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001830597590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913892457819e-1 5.151496461149e-1 4.542591607193e-1 7.294412093723e-1 4.697459599633e-1 5.057032888385e-1 1.867325699550e-1 4.841604995811e-1 4.902269349353e-2 3.411153823527e-2 6.452011240660e-3 2.937683959195e-2 4.628593470223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025585247643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937362536083e-1 5.087272639334e-1 4.574926121757e-1 7.876298637213e-1 4.743698428926e-1 4.988417171517e-1 1.740289957699e-1 4.695230647761e-1 4.890514344984e-2 3.212246147381e-2 6.018237255469e-3 2.788917604042e-2 4.630061539437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957290205089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.799319442754e-1 5.959624553871e-1 3.775391678605e-1 5.581994246152e-1 3.870523874606e-1 5.563507626472e-1 2.923016360316e-1 5.363235828028e-1 4.982848743858e-2 5.681944926414e-2 6.198171261630e-2 5.296790590982e-2 5.203128877925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982656642070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835050081731e-1 5.184630109008e-1 4.553560269690e-1 7.333387055349e-1 4.385364733580e-1 5.025846348585e-1 1.785921464389e-1 5.047040025489e-1 4.751957579248e-2 3.664706073121e-2 2.853165469769e-3 3.480050569234e-2 4.575632560247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002558779434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740029605494e-1 5.193421853258e-1 4.457041735039e-1 7.541378565202e-1 4.436821964194e-1 5.015671476059e-1 1.857674674261e-1 5.125031848705e-1 4.652216519413e-2 3.405394687444e-2 2.759159671130e-3 3.421354762849e-2 4.830278784501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996803243152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745327395820e-1 5.198677130314e-1 4.354065108269e-1 7.534875906270e-1 4.479381794867e-1 5.131369349957e-1 1.785097183328e-1 5.070599052014e-1 4.706695414598e-2 3.596663870336e-2 1.689259889192e-3 3.370549118907e-2 4.843560714018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995406025140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969986351575e-1 5.101164698547e-1 4.546868254061e-1 7.687723882297e-1 4.483314498212e-1 5.001646220529e-1 1.660491723102e-1 4.891794267122e-1 4.830072137920e-2 3.451361787329e-2 1.848417982548e-3 3.116219097840e-2 4.528208738221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984964106073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885181841775e-1 5.174017029039e-1 4.545499105837e-1 7.368257657490e-1 4.450884012250e-1 4.985984385422e-1 1.712060355172e-1 5.074620849398e-1 4.579011698716e-2 3.513540171689e-2 3.285409945769e-3 3.366409497335e-2 4.743855881186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997729953392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724553318694e-1 5.181959841922e-1 4.473067157614e-1 7.727953224931e-1 4.389574582514e-1 5.034744172966e-1 1.787950785577e-1 5.050752378862e-1 4.790273088961e-2 3.215710330694e-2 2.150770885597e-3 3.178441051907e-2 4.667939148330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988059211758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799413340266e-1 5.209180128129e-1 4.479932305000e-1 7.346422539467e-1 4.501621376911e-1 5.127343205352e-1 1.713034226016e-1 5.006846821428e-1 4.793749072106e-2 3.780769813755e-2 2.390549073248e-3 3.575018198888e-2 4.579389758007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035376521104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843546065793e-1 5.067257674317e-1 4.523876565138e-1 7.996914639232e-1 4.434695606353e-1 4.732341428550e-1 1.918004752987e-1 5.197162252044e-1 4.469794290948e-2 2.736558685962e-2 5.393400613505e-3 3.620121818287e-2 5.033847409681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006721424052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903304356727e-1 5.141204479881e-1 4.494683945207e-1 7.343015898486e-1 4.459550080824e-1 4.970049307368e-1 1.871997176381e-1 5.230694587817e-1 4.769539275242e-2 2.840516330195e-2 5.086031247698e-3 3.543937320650e-2 4.864548027400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995792086524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709249540243e-1 5.216166733884e-1 4.355814475773e-1 7.536150267249e-1 4.426209015114e-1 5.169430902301e-1 1.841365389810e-1 5.065695570784e-1 4.825565237002e-2 3.307794112589e-2 2.154705321956e-3 3.290688928290e-2 4.738870890764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987847736666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758469980976e-1 5.215863211679e-1 4.484828439664e-1 7.296331690331e-1 4.420777006799e-1 5.068670701299e-1 1.836042705305e-1 5.084577373485e-1 4.785547298530e-2 3.504026693955e-2 3.028481254186e-3 3.825892067389e-2 4.710848385916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038479224818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007549460884e-1 4.996461047088e-1 4.720473373638e-1 8.094954548097e-1 4.499339347629e-1 4.564779144376e-1 1.818437540257e-1 5.096395580542e-1 4.507811164243e-2 2.451789628852e-2 6.328024985697e-3 3.450912596722e-2 4.820706168328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979446469900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892895700163e-1 5.167650118352e-1 4.529649605040e-1 7.364396484126e-1 4.423425546332e-1 5.026869061926e-1 1.727141039307e-1 5.011641825933e-1 4.789780095799e-2 3.589239803258e-2 3.310980962544e-3 3.204167699177e-2 4.593667483729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991090603403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838477799423e-1 5.163960330886e-1 4.372134311041e-1 7.532016750041e-1 4.488021073180e-1 5.108709634914e-1 1.756309255003e-1 5.034050449625e-1 4.788497979255e-2 3.269853984025e-2 2.419877264712e-3 3.157280245203e-2 4.714644364238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987758603139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705990573360e-1 5.241045908643e-1 4.450512460539e-1 7.383843250905e-1 4.441437232230e-1 5.059328548754e-1 1.776456173940e-1 5.126096206566e-1 4.681431821296e-2 3.292333001521e-2 1.853546819283e-3 4.018569861720e-2 4.751067398080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033310513729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011095626965e-1 4.970397312076e-1 4.542964537489e-1 8.145994227733e-1 4.577351211072e-1 4.796976808952e-1 1.739612661777e-1 4.937961564575e-1 4.629673553342e-2 3.040507844224e-2 4.050922438438e-3 3.315683115299e-2 4.716555109820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995525897799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675639045292e-1 5.219305754909e-1 4.467302079892e-1 7.499122605015e-1 4.447367993477e-1 5.073798289135e-1 1.851354742900e-1 5.097980843125e-1 4.706141352579e-2 3.202943660834e-2 3.033154188417e-3 3.298826998268e-2 4.722648811986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993687545669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668914930888e-1 5.223416008933e-1 4.414042532608e-1 7.551576604127e-1 4.330061628099e-1 5.052648002296e-1 1.846892688075e-1 5.218813644498e-1 4.696601815155e-2 3.125817512726e-2 2.202610031536e-3 3.396149481985e-2 4.866264358696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988830236983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832112738276e-1 5.184710751928e-1 4.444411637702e-1 7.370860277625e-1 4.461289513474e-1 5.098599753193e-1 1.714764737543e-1 5.085405525725e-1 4.777027991263e-2 3.562667836345e-2 2.012855807967e-3 3.716918894066e-2 4.703574041135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016487778710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951952892179e-1 5.125139589940e-1 4.714442037572e-1 7.620609147606e-1 4.492985526631e-1 4.778762143804e-1 1.729393011653e-1 5.132990957008e-1 4.641318824331e-2 2.633571729061e-2 5.974882560627e-3 3.427807068941e-2 4.885838928624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994241797507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781403657492e-1 5.187641514698e-1 4.434134843869e-1 7.431312153057e-1 4.347543872000e-1 5.109163158923e-1 1.851011631273e-1 5.126472303581e-1 4.939737722532e-2 3.436876349032e-2 3.479137921879e-3 3.331026832994e-2 4.681793705047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989621742863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663145093720e-1 5.244953412477e-1 4.316468308694e-1 7.372367449474e-1 4.308663557402e-1 5.176787779287e-1 1.848537552478e-1 5.290524152309e-1 4.702689202541e-2 3.316770194335e-2 2.173544650486e-3 3.562705509639e-2 4.948181856306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986804933322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789254379065e-1 5.198492505362e-1 4.422935897195e-1 7.462552250863e-1 4.366479590057e-1 5.106800520083e-1 1.769904619356e-1 5.101911206873e-1 4.851186153951e-2 3.412297975684e-2 2.620001487588e-3 3.298865458973e-2 4.672833906318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988379796527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643662757748e-1 5.268753916554e-1 4.330083785828e-1 7.146071189791e-1 4.377575062600e-1 5.256613799334e-1 1.991857309837e-1 5.163078276197e-1 4.979548863345e-2 3.793391012986e-2 2.330807602391e-3 3.381093645790e-2 4.673904391419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989482312304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861617078277e-1 5.168586825366e-1 4.374520563969e-1 7.311767173997e-1 4.293405907478e-1 4.954862201196e-1 1.908066244074e-1 5.324428400339e-1 4.633094879492e-2 3.333732504013e-2 5.459814001678e-3 3.538673241198e-2 4.924205258598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997346495238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743864333762e-1 5.213093531461e-1 4.437224473524e-1 7.387789990057e-1 4.368660693819e-1 5.133249715244e-1 1.851323749035e-1 5.154313974366e-1 4.785438646012e-2 3.503002929343e-2 2.730327986075e-3 3.553824000737e-2 4.724146536467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990010016728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731516563325e-1 5.213108046810e-1 4.326068819499e-1 7.534251307880e-1 4.395072137407e-1 5.203522449163e-1 1.766551214362e-1 5.085652421091e-1 4.896021399107e-2 3.494600957240e-2 1.904415860437e-3 3.213513870098e-2 4.648994264937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998498963764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957208935814e-1 5.112043644040e-1 4.441608569243e-1 7.723445028301e-1 4.512294424722e-1 4.996187839795e-1 1.654222164115e-1 4.948394470554e-1 4.715025493366e-2 3.557308927338e-2 2.149433811445e-3 3.245532766299e-2 4.663035042438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989052819153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903125007601e-1 5.136728466402e-1 4.563145448730e-1 7.531137445083e-1 4.462133226750e-1 4.897084138345e-1 1.730610480167e-1 5.028946609349e-1 4.643713017511e-2 3.101157466368e-2 3.169336601606e-3 3.609946983868e-2 4.704422563165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997196527965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687520023448e-1 5.211090915145e-1 4.524971596476e-1 7.539374451024e-1 4.427459657663e-1 5.052880010051e-1 1.850995999004e-1 5.021308566226e-1 4.827559994051e-2 3.438987000032e-2 3.068968377048e-3 3.369928895094e-2 4.620267879222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008191458416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913522043634e-1 5.116281908694e-1 4.274595591102e-1 7.474838809941e-1 4.617937006080e-1 5.264565742848e-1 1.870771343529e-1 4.909700556139e-1 4.880317877199e-2 3.520061149556e-2 4.869662039350e-3 2.768282074308e-2 4.741388516884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969972461777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054704479080e-1 5.797673288486e-1 4.011573992926e-1 5.821724592557e-1 3.982636018393e-1 5.360867607998e-1 2.892679738255e-1 5.033481352874e-1 5.046342436402e-2 5.590897087939e-2 6.191671891977e-2 5.440564759716e-2 5.174359295991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012416855851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870002658489e-1 5.169214939933e-1 4.653056791653e-1 7.567536875590e-1 4.461666121531e-1 4.828825287346e-1 1.772260007125e-1 5.132889994214e-1 4.705637068020e-2 2.819378926589e-2 4.886193080007e-3 3.814756581288e-2 4.858766942385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016832566289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993473049046e-1 5.068714346732e-1 4.755127308061e-1 7.701539320202e-1 4.390066143799e-1 4.672066563210e-1 1.751456903769e-1 5.193820198290e-1 4.610970355326e-2 2.691952121079e-2 4.422640690946e-3 3.739490869186e-2 4.935940883113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971210781818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.159977798688e-1 5.747028538478e-1 3.987479988158e-1 5.944070984822e-1 4.093898942235e-1 5.342047630631e-1 2.825100084242e-1 4.892830552928e-1 5.076691605146e-2 5.970042078060e-2 5.790093897835e-2 5.097261276373e-2 5.262644122566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011201912742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019419487426e-1 5.061367189389e-1 4.371285128636e-1 7.568815805370e-1 4.868940202635e-1 5.090734528993e-1 1.832897705305e-1 4.695091598705e-1 4.705406062308e-2 3.312568983801e-2 5.553042771842e-3 2.787151847688e-2 4.674243638671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025209394962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077515637706e-1 5.013076853852e-1 4.742043187426e-1 7.787100597676e-1 4.735715526649e-1 4.920740488656e-1 1.766042890356e-1 4.620459344233e-1 4.882118609708e-2 3.314536385563e-2 6.244289378283e-3 2.713298451389e-2 4.359611846170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993303805442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823484361078e-1 5.183480201674e-1 4.474706854931e-1 7.603891762266e-1 4.567805890685e-1 5.004995945450e-1 1.717945786517e-1 4.928379963072e-1 4.636597462504e-2 3.390165899050e-2 2.371885264871e-3 3.282503396250e-2 4.737017603233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990280299027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702486478000e-1 5.221556325488e-1 4.365466574063e-1 7.403593793659e-1 4.411738873538e-1 5.111071302968e-1 1.879352362828e-1 5.146742211151e-1 4.629477420312e-2 3.378811754755e-2 3.391065815172e-3 3.350092646895e-2 4.910462282309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012865600916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826243068503e-1 5.194830874691e-1 4.663436987688e-1 7.493491007180e-1 4.553974541841e-1 5.068773991161e-1 1.786897837475e-1 4.900293347677e-1 4.891870499109e-2 3.479154155627e-2 5.117679217698e-3 2.857023697975e-2 4.667327254993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.894480061113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.380074015002e-1 5.828427047787e-1 4.255497240390e-1 5.648784504011e-1 4.027007018819e-1 5.491756280108e-1 2.102538089377e-1 5.071915251636e-1 5.258406595186e-2 4.024338112312e-2 2.657768858935e-2 4.513227438909e-2 4.934270634683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987105275347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.067363854849e-1 5.764256321368e-1 3.895293051758e-1 5.941057913021e-1 4.147979882306e-1 5.155903224173e-1 2.898271058233e-1 5.295011198233e-1 5.699345846079e-2 5.377201097201e-2 5.531737628296e-2 5.577046066948e-2 4.873831856733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994376371567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817505281775e-1 5.917024842382e-1 3.837179876687e-1 5.609828063215e-1 3.937755912414e-1 5.207567637491e-1 3.079947191504e-1 5.600791691250e-1 5.520393878396e-2 5.447283679165e-2 6.767669373696e-2 6.784917824842e-2 4.841367433394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014167323184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776844199998e-1 5.169447609764e-1 4.633182194945e-1 7.453525645295e-1 4.414669508237e-1 5.082136539418e-1 1.881242624742e-1 5.046459605794e-1 4.864948556421e-2 3.655840837095e-2 5.098337677649e-3 3.127917875109e-2 4.683112000064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.891139406664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080544314471e-1 5.945504294335e-1 4.272947406665e-1 5.260966112624e-1 3.883304787153e-1 5.409640376495e-1 2.455568575228e-1 5.243522413668e-1 5.220903336685e-2 4.299781673755e-2 3.496731876976e-2 5.448117564294e-2 5.128423408256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963104159452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959717092737e-1 6.247566966877e-1 3.993080025311e-1 5.693891576878e-1 5.042442670141e-1 5.727820713968e-1 1.905635937826e-1 4.700661110194e-1 5.059037594322e-2 6.117093691938e-2 4.295154136143e-2 3.212952531795e-2 4.918017051658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023774110307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815357758954e-1 5.051445862381e-1 4.415829150579e-1 7.969027415612e-1 4.389038371309e-1 4.819814016789e-1 1.973305009919e-1 5.157618887981e-1 4.462696272946e-2 2.719880340645e-2 3.813292016089e-3 3.752067658225e-2 5.147072822039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984206188668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678367782407e-1 5.258708121524e-1 4.405065605069e-1 7.254817769329e-1 4.350454107474e-1 5.197319656220e-1 1.846116666071e-1 5.144403082813e-1 4.893337518315e-2 3.465721785175e-2 2.000863140592e-3 3.831619124849e-2 4.677326215377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921331540821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.385681522936e-1 5.786742386260e-1 4.189777444559e-1 5.773374193120e-1 4.423217918230e-1 5.331108775235e-1 2.217318130704e-1 4.937887010723e-1 4.599341023413e-2 4.767413175701e-2 3.956538376726e-2 3.573451136610e-2 4.785336551973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978806361363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.743540624605e-1 5.995652391232e-1 3.912215315085e-1 5.840931555250e-1 3.893906788361e-1 5.372349159810e-1 3.026556360612e-1 5.008046648413e-1 5.336102701962e-2 6.501829981019e-2 6.833890676953e-2 6.043139710068e-2 5.233684632653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022858745550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984088076114e-1 5.086548151426e-1 4.912337210643e-1 7.761705593872e-1 4.454873628736e-1 4.537154752189e-1 1.756817942450e-1 5.146269965498e-1 4.456780768382e-2 2.475801348658e-2 6.556622301561e-3 3.461605471344e-2 4.838071527151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985584416403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810805075423e-1 5.204644226346e-1 4.534049216885e-1 7.346312742237e-1 4.343357999475e-1 5.026497942644e-1 1.792377615871e-1 5.130030847336e-1 4.770081181397e-2 3.444774370958e-2 2.708775767676e-3 3.482167474444e-2 4.709784374563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958969578550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.643557834860e-1 6.065398963433e-1 3.723565817496e-1 5.521263587925e-1 3.871640170352e-1 5.621539118932e-1 2.994059940734e-1 5.263946314002e-1 5.176906252687e-2 6.257543653528e-2 6.607021019784e-2 5.773681356047e-2 5.032088095627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021870471396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006456172467e-1 5.105489559870e-1 4.399036000480e-1 7.601686667113e-1 4.929092306568e-1 5.202639277722e-1 1.747364904566e-1 4.567082874532e-1 4.980205179950e-2 3.253154268460e-2 8.629142518410e-3 2.858116549327e-2 4.644179256837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988967762151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.678277309744e-1 5.238380513689e-1 4.435499832756e-1 7.234161671065e-1 4.367790811732e-1 5.180976583621e-1 1.988396591798e-1 5.078869112234e-1 4.948654971521e-2 3.708918608383e-2 3.037949413481e-3 3.339615533211e-2 4.572267894244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986928925081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681480912885e-1 5.217418277580e-1 4.336057529942e-1 7.577946803764e-1 4.380289567223e-1 5.174692419317e-1 1.819376341158e-1 5.044733495944e-1 4.841463874373e-2 3.452503258280e-2 2.063256950983e-3 3.297828210939e-2 4.574817991300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051224229246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022448438459e-1 5.067513816052e-1 4.819079510555e-1 8.017457256820e-1 5.006292574227e-1 4.873129740479e-1 1.612992224367e-1 4.452163305613e-1 4.962263616264e-2 3.111218180356e-2 8.990520792367e-3 2.845462537360e-2 4.593657845684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.918932389880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.116635272968e-1 5.846331373570e-1 4.020362470775e-1 5.486495465772e-1 4.123662192079e-1 5.324325155185e-1 2.636319248520e-1 5.201316280557e-1 4.622338249263e-2 5.034542282791e-2 4.872787407712e-2 4.666573696195e-2 5.142522757767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021889434024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984887272196e-1 5.057795115490e-1 4.657950135302e-1 7.785921691087e-1 4.575004719094e-1 4.689614174530e-1 1.745930693965e-1 5.073983939303e-1 4.488939037631e-2 2.912948109952e-2 4.290950010527e-3 3.640275749404e-2 5.006808094696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015583046271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985998713826e-1 5.085694563429e-1 4.656406361642e-1 7.536164673838e-1 4.442811027827e-1 4.983223908502e-1 1.798693585422e-1 5.034113256355e-1 4.696013885240e-2 3.406585099967e-2 4.715271396701e-3 2.972383943400e-2 4.780733650373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010817675080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926562697023e-1 5.098178380705e-1 4.611634880707e-1 7.620998835464e-1 4.369906677992e-1 4.977126298943e-1 1.793338456018e-1 5.065114425755e-1 4.792502562419e-2 3.225805427983e-2 6.236058768070e-3 3.035322478083e-2 4.775924636600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957334267555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887158546259e-1 5.910403902217e-1 3.970977831453e-1 5.527558498197e-1 3.899752448395e-1 5.177771547170e-1 2.880219944944e-1 5.627480293445e-1 5.138293578806e-2 4.550627760412e-2 6.335148995380e-2 6.076810094619e-2 4.819316205513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002207343647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.652484063753e-1 5.977668503027e-1 3.730041358288e-1 5.718578334023e-1 3.914718773104e-1 5.227216624591e-1 3.146734913235e-1 5.631581213688e-1 5.857581328208e-2 6.184773980008e-2 6.444457808963e-2 6.620604007990e-2 5.123079402482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013519564929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956343835921e-1 5.102838196380e-1 4.615198526890e-1 7.650381704305e-1 4.519039363776e-1 5.026826719433e-1 1.769908774982e-1 4.883837749136e-1 4.761715781181e-2 3.327717337563e-2 5.846014790154e-3 2.768119724901e-2 4.666053462005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011461546591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771754296195e-1 5.206976106948e-1 4.841021588799e-1 7.336117060506e-1 4.432774881290e-1 4.645828663024e-1 1.930623626467e-1 5.292075493521e-1 4.537742139681e-2 2.578772701687e-2 6.129797966671e-3 3.786631198976e-2 5.058311654585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999233607798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588284127930e-1 5.283517937559e-1 4.459489111445e-1 7.467324551725e-1 4.495550681175e-1 5.067545895809e-1 1.866971614754e-1 5.072944825022e-1 4.761095203383e-2 3.439600770878e-2 2.444592719598e-3 3.629032384969e-2 4.832885694469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984698515261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774759905715e-1 5.212391157813e-1 4.402631212517e-1 7.464913216439e-1 4.450238714206e-1 5.041651390463e-1 1.791183063749e-1 5.064524625660e-1 4.598948036468e-2 3.264854043324e-2 3.250648455819e-3 3.457172555894e-2 4.800879179178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001411618019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.626540206179e-1 5.222932096944e-1 4.329354173618e-1 7.500382992508e-1 4.394568603661e-1 5.203671846569e-1 1.941447694814e-1 5.160783639753e-1 4.795251135587e-2 3.088656978335e-2 2.942653170829e-3 3.348593484151e-2 4.817582346309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996147094569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684326354829e-1 5.229336959726e-1 4.468460411135e-1 7.465758054700e-1 4.392715420958e-1 5.054166659411e-1 1.853752115347e-1 5.154126634315e-1 4.705389116673e-2 3.324042880939e-2 2.539796910290e-3 3.476875233986e-2 4.827996430013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988092338145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734038041475e-1 5.222227988850e-1 4.478591855100e-1 7.432047868957e-1 4.313568410871e-1 5.026036648956e-1 1.840392320040e-1 5.181782043841e-1 4.744219148384e-2 3.232671338400e-2 3.394144536356e-3 3.454620276034e-2 4.751456817156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983882774615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870701111544e-1 5.165616588375e-1 4.459436883049e-1 7.539347566265e-1 4.395207438760e-1 5.009164970166e-1 1.670820116439e-1 5.109445148695e-1 4.662658590064e-2 3.202695303964e-2 2.304280303100e-3 3.338101889137e-2 4.756995415078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989857478114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744107989014e-1 5.228487923573e-1 4.484037698137e-1 7.401017659904e-1 4.409807273264e-1 5.140249496523e-1 1.763670826283e-1 5.075631576727e-1 4.818993325914e-2 3.521023465966e-2 2.303462718961e-3 3.241537905338e-2 4.703742408037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008319387607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835346143963e-1 5.129416039403e-1 4.518152692016e-1 7.697366139432e-1 4.444054093429e-1 5.058098390190e-1 1.804750058270e-1 4.953254606078e-1 5.020730796674e-2 3.480871026611e-2 3.036437187843e-3 3.020849806914e-2 4.601461783911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989259218333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750832268917e-1 5.207085219877e-1 4.365392867342e-1 7.494545658597e-1 4.420531158814e-1 5.207477469476e-1 1.774928635001e-1 5.009620499172e-1 4.961444441857e-2 3.759348825096e-2 1.827218952973e-3 3.184756364896e-2 4.533512534179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009762846209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863803641181e-1 5.125895424680e-1 4.534704342809e-1 7.352472783433e-1 4.543450815224e-1 5.164109676205e-1 2.005722910826e-1 4.888608021680e-1 4.819633763875e-2 3.332454589567e-2 6.292009831201e-3 2.776920224822e-2 4.630398899104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027882216741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.282471815027e-1 5.685504332758e-1 4.044516828412e-1 6.382111831503e-1 3.769422057452e-1 4.799466134184e-1 2.790306031152e-1 5.522958330310e-1 5.945803151890e-2 5.981845102530e-2 6.490393705281e-2 6.529176475251e-2 5.073429631157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008491234929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862458105164e-1 5.166566583815e-1 4.239930280765e-1 7.431886497997e-1 4.367238364219e-1 5.301921863188e-1 1.920107889168e-1 5.062069755102e-1 4.933232169014e-2 3.903913437879e-2 6.384937045738e-3 3.132107146153e-2 4.719583641090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941054557987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.600711833120e-1 5.617949683390e-1 4.370740505909e-1 6.019186817235e-1 4.157405641833e-1 5.266176663022e-1 1.942051593443e-1 5.482956981040e-1 5.073901310923e-2 3.325038053006e-2 2.108378281820e-2 4.291646831755e-2 4.734694131312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950974714233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.330153979647e-1 6.279292051897e-1 3.873608782234e-1 5.587595727710e-1 3.746819268423e-1 5.430324238055e-1 2.947364117200e-1 5.381435534417e-1 5.395740563378e-2 6.223670749269e-2 6.359481953144e-2 6.183305693257e-2 5.169335468447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994053244773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736484373638e-1 5.406864811384e-1 4.424099010126e-1 6.969622673284e-1 4.784316842434e-1 5.185677386280e-1 1.879670861337e-1 4.835094650895e-1 4.641248755867e-2 3.687793287821e-2 1.334892771646e-2 2.725447966696e-2 4.797635601493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986281182232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624846245196e-1 5.270046908142e-1 4.350756618579e-1 7.410966562151e-1 4.287536858371e-1 5.197009974283e-1 1.843965973042e-1 5.236463451997e-1 4.794895925675e-2 3.116639922451e-2 2.078042132342e-3 3.432017863541e-2 4.860834380649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971489967566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881733158828e-1 5.209247070547e-1 4.439215221726e-1 7.122881719932e-1 4.251684518779e-1 5.081786318458e-1 1.826696675889e-1 5.199062454651e-1 4.724977878748e-2 3.422938194574e-2 5.946009718344e-3 3.522155412754e-2 4.761252910572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001355905062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822521860116e-1 5.162958176165e-1 4.426179202883e-1 7.468887587145e-1 4.325575268171e-1 5.049157603288e-1 1.899498274146e-1 5.179951794704e-1 4.639047872364e-2 3.001660077510e-2 5.432738739519e-3 3.705121794089e-2 4.899189222101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994364172040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699799312213e-1 5.233369492673e-1 4.444912107649e-1 7.398803407610e-1 4.433066242037e-1 5.080097127430e-1 1.874863430326e-1 5.109009229509e-1 4.710965962688e-2 3.400240135918e-2 3.587234880449e-3 3.491459484402e-2 4.735824638526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990929944559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750549996232e-1 5.190197956681e-1 4.331298955101e-1 7.587925276353e-1 4.347568103384e-1 5.139272816108e-1 1.790243251346e-1 5.149367433022e-1 4.749132543092e-2 3.258384224992e-2 2.082716955976e-3 3.264980640308e-2 4.747987469601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993182913253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704147157200e-1 5.222140044778e-1 4.381380504771e-1 7.529762747148e-1 4.418261886277e-1 5.190718429396e-1 1.817094004318e-1 5.045173301622e-1 4.845684681757e-2 3.310111805399e-2 2.588988100434e-3 3.210753589750e-2 4.606061683295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981399011596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757755291185e-1 5.223829815041e-1 4.328949968849e-1 7.184450874332e-1 4.357023050045e-1 5.220649037985e-1 1.954583443234e-1 5.106975552231e-1 4.816575338990e-2 3.539741152155e-2 4.570766585063e-3 3.362741795795e-2 4.621595885109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002340341692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895406786781e-1 5.153503410271e-1 4.459594464971e-1 7.531623951341e-1 4.400295791011e-1 4.923918178231e-1 1.816692115635e-1 5.164933142293e-1 4.608905127069e-2 3.098426604583e-2 7.594540090803e-3 3.534575580099e-2 4.772994443080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993440342900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816707597879e-1 5.229740738958e-1 4.174975716668e-1 7.248914472379e-1 4.339467192227e-1 5.378621070496e-1 1.902514937731e-1 5.097884014963e-1 4.846612085308e-2 4.018031454614e-2 8.144284736063e-3 3.069093598991e-2 4.707611264441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980623519006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862570220720e-1 5.212785336416e-1 4.372549463727e-1 7.121458223100e-1 4.313830590066e-1 5.157891888746e-1 1.827643980781e-1 5.213908278179e-1 4.735747432477e-2 3.409410353063e-2 5.928983207033e-3 3.682121881285e-2 4.815794095670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995174848961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849876412938e-1 5.189435060212e-1 4.421968650493e-1 7.342072284431e-1 4.244346859042e-1 5.127714872333e-1 1.901806814363e-1 5.172897493315e-1 4.810848180249e-2 3.065209354944e-2 6.702910599060e-3 3.720288133715e-2 4.749663696026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937106655974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634401674487e-1 5.538073646548e-1 4.263231504258e-1 6.575199491212e-1 4.307662169854e-1 5.209017512103e-1 1.724883157804e-1 5.283829828882e-1 4.599192583709e-2 3.780645043379e-2 1.424639568879e-2 3.562106637832e-2 4.981091912064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000736526525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795785790617e-1 5.154245009586e-1 4.453193623775e-1 7.763756342613e-1 4.327450310490e-1 5.023353622978e-1 1.777727222044e-1 5.102647065660e-1 4.757702976582e-2 3.326388367693e-2 2.374113094883e-3 3.033484845108e-2 4.737075276047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.942383810608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.408606199377e-1 5.604419249893e-1 4.131393783267e-1 6.600709907268e-1 4.059912332964e-1 5.306174998543e-1 2.002898971766e-1 5.443827257717e-1 4.800100468936e-2 3.734596758132e-2 1.496727101645e-2 3.805265720663e-2 4.822264003446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978243820983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.398494420574e-1 5.612285082208e-1 4.401204301592e-1 6.793122209466e-1 4.074637144880e-1 5.186842213976e-1 2.009093965608e-1 5.433675143768e-1 4.860614307573e-2 3.461851229473e-2 1.473853009384e-2 4.075017356289e-2 4.859501374812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018564654349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744949939170e-1 5.228257816043e-1 4.549494293724e-1 7.500228328753e-1 4.386968721087e-1 4.888233375410e-1 1.977647909376e-1 5.213057234858e-1 4.642786105515e-2 3.136597415766e-2 9.938261352476e-3 3.388018141685e-2 4.806861452413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004537808826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703844169381e-1 5.199207598594e-1 4.378278154108e-1 7.650785619381e-1 4.364877304544e-1 5.136890814770e-1 1.840424813870e-1 5.119829018749e-1 4.860191065713e-2 3.605462412263e-2 2.196406773880e-3 3.086956115382e-2 4.740155677847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988486988405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686007158811e-1 5.247683664309e-1 4.355496202850e-1 7.391987573978e-1 4.405415889486e-1 5.171877809235e-1 1.798716026654e-1 5.149980649874e-1 4.747895433266e-2 3.349168544492e-2 2.451280637091e-3 3.716733140412e-2 4.718123906688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972084461838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731652921258e-1 5.270521179040e-1 4.302214395370e-1 7.007871301721e-1 4.359104860662e-1 5.218174397706e-1 1.918701756185e-1 5.188447610435e-1 4.767806053063e-2 3.566130978561e-2 4.888880595721e-3 3.696513408755e-2 4.722223460081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996996089296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854488337061e-1 5.153250044968e-1 4.550420996552e-1 7.635638589992e-1 4.435483074329e-1 4.930173733181e-1 1.798015892328e-1 5.006490403892e-1 4.664618765339e-2 3.291174716609e-2 3.587569929307e-3 3.093322359799e-2 4.652125371937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960585436867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.479432547548e-1 5.549982764657e-1 3.960613471105e-1 6.668098012130e-1 4.287286793951e-1 5.553885970162e-1 1.971792996967e-1 5.269497491311e-1 4.817364487660e-2 4.166080028693e-2 1.367419274776e-2 3.357956292077e-2 4.943823125174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948908613362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.497725714292e-1 5.584997460984e-1 4.181721567395e-1 6.614922760470e-1 4.127849287185e-1 5.346687705560e-1 1.909241164427e-1 5.365020056254e-1 4.880632331051e-2 3.594401183528e-2 1.537073534316e-2 3.826775338464e-2 4.770321783196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979880387392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695158193218e-1 5.387664123404e-1 4.340825503260e-1 6.959968067086e-1 4.136512614627e-1 5.168677306785e-1 1.906129731495e-1 5.404686696972e-1 4.768698340293e-2 3.351509231213e-2 1.192949983836e-2 3.805187388413e-2 4.873471427004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975924052091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695651687660e-1 5.329695430522e-1 4.223947890969e-1 7.000519723158e-1 4.330281976680e-1 5.266618340052e-1 1.922263608948e-1 5.229453395883e-1 4.759103073680e-2 3.773602335281e-2 9.332213010453e-3 3.274280450668e-2 4.867877509723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993194023270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726802076233e-1 5.197968561696e-1 4.299852233676e-1 7.589169380773e-1 4.400030206171e-1 5.187394162941e-1 1.814033222959e-1 5.106587580986e-1 4.807208546956e-2 3.138964468770e-2 2.113585191110e-3 3.199469932112e-2 4.744026605691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978816854623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833093288544e-1 5.259129965043e-1 4.324573071497e-1 7.119347073219e-1 4.187473903986e-1 5.141628664704e-1 1.901594861792e-1 5.280446604575e-1 4.734478137480e-2 3.107726321405e-2 1.051086629628e-2 3.760097560362e-2 4.755422479778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993257135139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804589015369e-1 5.232340839372e-1 4.465427840796e-1 7.226964438147e-1 4.271394597480e-1 5.053649981002e-1 1.893134040979e-1 5.268545754726e-1 4.735674435778e-2 3.132001233681e-2 6.726912482208e-3 3.746196519342e-2 4.878684998180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997102938068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647187832726e-1 5.238402196274e-1 4.380047246947e-1 7.523800558258e-1 4.523371828462e-1 5.084629640245e-1 1.877438939280e-1 5.044943557850e-1 4.609527071944e-2 3.361407798297e-2 2.972714835221e-3 3.403734945757e-2 4.840134506831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965441605961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.169094113826e-1 5.754444328365e-1 4.239012541805e-1 6.110308373895e-1 3.902027129626e-1 4.752678690708e-1 2.569780181664e-1 5.589074130119e-1 5.196479795458e-2 4.746795764617e-2 5.275035158545e-2 5.528002323996e-2 4.933652653418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007915890037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899097927058e-1 5.140694717048e-1 4.581196234322e-1 7.499592763046e-1 4.544401488090e-1 5.055912526197e-1 1.791889454994e-1 4.922316050987e-1 4.857163991033e-2 3.339178158107e-2 5.406440850122e-3 3.004669410419e-2 4.698921741687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995641685749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747687228440e-1 5.193786443997e-1 4.473426200321e-1 7.571330022544e-1 4.344777005660e-1 5.034511739475e-1 1.788762943271e-1 5.169461625989e-1 4.694088043612e-2 3.285796117652e-2 1.883212455303e-3 3.335871310564e-2 4.822659760557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998242013849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762730408069e-1 5.189543094845e-1 4.513218361715e-1 7.503772280977e-1 4.378468350345e-1 5.092435630602e-1 1.763898565181e-1 5.097424722907e-1 4.940846596431e-2 3.655176283227e-2 1.893898726154e-3 3.399732115228e-2 4.624142370988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006470455711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838052559405e-1 5.130504052928e-1 4.470968152987e-1 7.764207043852e-1 4.542030875692e-1 5.002638810391e-1 1.778352777608e-1 4.924191422093e-1 4.773373738420e-2 3.216000844483e-2 3.114780350160e-3 3.208792460000e-2 4.627943543624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006441914668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986719733624e-1 5.084217174580e-1 4.677990433272e-1 7.538798544202e-1 4.482031730976e-1 5.032246726096e-1 1.718361541350e-1 4.884937098286e-1 4.961003285786e-2 3.652590329823e-2 4.155034895779e-3 3.045456908854e-2 4.516607628887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006395827568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878252463578e-1 5.120689052086e-1 4.535387027276e-1 7.763023913865e-1 4.423577173184e-1 5.027131434841e-1 1.695588754277e-1 4.988624581908e-1 4.877181651288e-2 3.462393794801e-2 1.717030774736e-3 3.263915975663e-2 4.541644247395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992752642131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763993923231e-1 5.204140591113e-1 4.441036729072e-1 7.460700054577e-1 4.396050857493e-1 5.108256610088e-1 1.802079969271e-1 5.105768030698e-1 4.866956494795e-2 3.296013714574e-2 3.108335606410e-3 3.287886159891e-2 4.693306627754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002541870518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847697363109e-1 5.201084227455e-1 4.368141909641e-1 7.350457658465e-1 4.488284507414e-1 5.135165808591e-1 1.915755690947e-1 5.009531580411e-1 4.737579378948e-2 3.196639696431e-2 9.864622211538e-3 3.497711513023e-2 4.674606781957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988733191037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758720601502e-1 5.186118049559e-1 4.337641045771e-1 7.425944277375e-1 4.401728388100e-1 5.160103192175e-1 1.867399649652e-1 5.117560027368e-1 4.702403166576e-2 3.152820766082e-2 2.850276618227e-3 3.443869513936e-2 4.737045680240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988923900942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619204910230e-1 5.290534458321e-1 4.350399570058e-1 7.217312318570e-1 4.401385102997e-1 5.228229581380e-1 1.887608613857e-1 5.206949372378e-1 4.831557120732e-2 3.543203222335e-2 2.321468173683e-3 3.409029369976e-2 4.860214285870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982252453733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781284781478e-1 5.191317290202e-1 4.420915633238e-1 7.550165655517e-1 4.345147531100e-1 5.028144986834e-1 1.758271211737e-1 5.143584950822e-1 4.648812427002e-2 3.145938195890e-2 2.083448772896e-3 3.306972688706e-2 4.726856775122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908645431806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.164286096938e-1 5.905371041405e-1 4.188374312471e-1 5.874078258624e-1 4.027549244932e-1 5.368238414104e-1 2.104436631092e-1 5.429043733317e-1 4.793839652358e-2 3.873249425684e-2 2.578333468682e-2 4.202550708606e-2 4.802792596433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.898036656226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.782972416471e-1 6.099048400067e-1 3.770668589413e-1 5.690487182118e-1 4.085202956247e-1 5.628598045019e-1 2.326900223969e-1 5.400080094819e-1 4.803789581972e-2 4.835862673437e-2 3.170864325998e-2 4.212754090514e-2 4.940815869411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012826962476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812392889642e-1 5.148557808731e-1 4.427138516451e-1 7.591400239689e-1 4.385827477848e-1 5.017438540024e-1 1.850090850073e-1 5.234036880482e-1 4.680552961530e-2 3.118694033875e-2 3.178862313896e-3 3.488615711398e-2 5.008115279992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984723898155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775501587144e-1 5.200793481152e-1 4.395148160650e-1 7.456375208425e-1 4.390899688959e-1 5.140241200671e-1 1.770849615258e-1 5.075276206734e-1 5.011175139481e-2 3.353792037335e-2 2.147204959640e-3 3.231905712722e-2 4.609944940037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991311373555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813305458233e-1 5.171009760558e-1 4.389847906101e-1 7.637070544922e-1 4.476874743723e-1 4.985240986689e-1 1.763162423310e-1 5.089994023643e-1 4.614109338657e-2 2.743735002902e-2 2.416745352607e-3 3.481602159077e-2 4.784957847781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004362595796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832610601934e-1 5.144343512867e-1 4.449617818568e-1 7.580260269055e-1 4.465517943305e-1 5.161188826412e-1 1.827401714849e-1 4.954825852721e-1 4.925898555625e-2 3.240544744914e-2 3.359634795497e-3 3.171472250445e-2 4.604715151999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984066060207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777515961450e-1 5.231863844764e-1 4.426344382891e-1 7.290459117194e-1 4.406048474981e-1 5.174272719705e-1 1.766276348612e-1 5.109432856996e-1 4.889601018146e-2 3.482272207328e-2 2.170925493254e-3 3.338438937354e-2 4.657064242607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996199462255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850303383713e-1 5.157236803395e-1 4.505167755980e-1 7.519928142408e-1 4.475402184116e-1 5.032864513164e-1 1.783645467739e-1 5.020470435193e-1 4.928529151711e-2 3.178974990095e-2 3.241601920767e-3 3.027817640063e-2 4.710277394509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.883546467923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.727729570708e-1 6.133333947904e-1 3.948333888748e-1 5.519739539974e-1 3.845657534625e-1 5.482604417260e-1 2.450585904705e-1 5.473581039974e-1 4.844325840645e-2 4.463443761371e-2 3.759956622455e-2 4.732866341144e-2 4.738395787684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997165270515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832912481567e-1 5.173977925720e-1 4.386915035361e-1 7.359607744977e-1 4.364300762554e-1 5.215860202988e-1 1.818108180428e-1 5.129155677786e-1 4.888525708883e-2 3.432191683589e-2 4.443221453235e-3 3.383539924911e-2 4.759567474945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985430559113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752963048154e-1 5.223092042674e-1 4.378189583248e-1 7.362613934272e-1 4.414793251974e-1 5.157539158055e-1 1.801552936496e-1 5.121124038709e-1 4.809922387779e-2 3.200291920091e-2 2.352693404741e-3 3.423845965055e-2 4.755046362033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983131242232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805551637815e-1 5.193637107956e-1 4.483609869735e-1 7.454934872793e-1 4.409464593858e-1 4.995221608160e-1 1.767413078278e-1 5.110142657211e-1 4.674634176864e-2 3.189150392952e-2 2.410666475300e-3 3.289958469138e-2 4.718560278617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004891281972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951708514459e-1 5.121719922361e-1 4.478618600921e-1 7.525175745869e-1 4.486654046602e-1 5.005062675920e-1 1.795698634384e-1 5.007471166284e-1 4.666934111408e-2 3.213346678247e-2 7.288421442192e-3 3.465809924146e-2 4.693102271160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920246428455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.142557824835e-1 5.883764781965e-1 3.926851666231e-1 5.923907141337e-1 4.223435373031e-1 5.560375492220e-1 2.175561530865e-1 5.314799239809e-1 4.754730608575e-2 4.488465219999e-2 2.572075364900e-2 3.800240351504e-2 4.896600797541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012355851986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742945587502e-1 5.174190479900e-1 4.411049450348e-1 7.551018094127e-1 4.397864621184e-1 5.066629752893e-1 1.882196223206e-1 5.234713099694e-1 4.712181647989e-2 3.090151512418e-2 2.811082893949e-3 3.572914726588e-2 4.973155933654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988622395325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830968245798e-1 5.170055117336e-1 4.440539517440e-1 7.597806835027e-1 4.474165135198e-1 5.013675178891e-1 1.717317901286e-1 5.010076922517e-1 4.734753126417e-2 3.326939532591e-2 2.490366861820e-3 3.367936432779e-2 4.637525219621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990962435663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830021021275e-1 5.160443842825e-1 4.429994307214e-1 7.674915936622e-1 4.453123431290e-1 5.017350535671e-1 1.735830964855e-1 5.027076094176e-1 4.655378338773e-2 2.961180592828e-2 2.444387938036e-3 3.265075230725e-2 4.682609270920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991671158650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706091349579e-1 5.216523839544e-1 4.390192386636e-1 7.433473026116e-1 4.390731303827e-1 5.152954068998e-1 1.860122281650e-1 5.123929981965e-1 4.780912087188e-2 3.307571633130e-2 2.621198963063e-3 3.395614122179e-2 4.680715743021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997427937823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733633095310e-1 5.208423960706e-1 4.522497772784e-1 7.498830750773e-1 4.415050212034e-1 5.051367662627e-1 1.809337779066e-1 5.071742943377e-1 4.817286782649e-2 3.473519145518e-2 2.503193044171e-3 3.421315749098e-2 4.671511033793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008305868290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131818792672e-1 5.035132849807e-1 4.746092070378e-1 7.716181294849e-1 4.558279248650e-1 4.681273300014e-1 1.565967359650e-1 5.061678703247e-1 4.523161892412e-2 2.604123921217e-2 3.749883811687e-3 3.493749459531e-2 4.870326981971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995280352344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717057801893e-1 5.219571409057e-1 4.374288250981e-1 7.453838443634e-1 4.527848117303e-1 5.092700284592e-1 1.856131496279e-1 5.055795777052e-1 4.633263905656e-2 3.400560398364e-2 3.148021391541e-3 3.356425497629e-2 4.850667485670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987187607314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737869788322e-1 5.219514279140e-1 4.423030783350e-1 7.380987020779e-1 4.340070495764e-1 5.131342218821e-1 1.806178052729e-1 5.183244294514e-1 4.787564846894e-2 3.270439269793e-2 2.492119460769e-3 3.437387344269e-2 4.751787990224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001957943536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763513356784e-1 5.176362592887e-1 4.473650422363e-1 7.594916218192e-1 4.426704485240e-1 5.084079563537e-1 1.784605337586e-1 5.075880311631e-1 4.840676446447e-2 3.273962679059e-2 1.840859540393e-3 3.391039166335e-2 4.708907225557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992069260539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799531517632e-1 5.182225793555e-1 4.411944979055e-1 7.538400716095e-1 4.448545887213e-1 5.059321839680e-1 1.729040850963e-1 5.116782898824e-1 4.679477119450e-2 3.290142371918e-2 1.934538300401e-3 3.383468160420e-2 4.802439741915e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968774835179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192377906471e0 4.138937062310e-1 1.123033740784e0 1.136465707541e0 1.846646322576e0 1.666489269518e-1 8.924081578879e-2 -5.151975845723e-2 6.266804653107e-3 1.754545931036e-2 1.392771983865e-2 1.029587202084e-2 3.951611470448e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.258651054407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.844255078464e0 5.353154894693e-2 1.873368140706e0 1.065765472656e0 1.708943400366e0 -1.440534353093e-1 -4.381155257886e-2 -1.178614177422e-1 9.484294371111e-4 4.431657404302e-3 6.278476881201e-3 5.503164077772e-3 1.352091097487e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.248317702082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.813122343851e0 7.156757551123e-2 1.849780503659e0 1.082270893578e0 1.694316277186e0 -1.385108716579e-1 -3.807098413161e-2 -1.064277717401e-1 1.195552843199e-3 5.206988244072e-3 6.852328905446e-3 5.640520912959e-3 1.374344920989e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.178301299151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.566567334977e0 2.058806276774e-1 1.510305763636e0 1.283036957048e0 1.738831144608e0 -5.470691120809e-2 -2.094479891548e-2 -8.364912090544e-2 3.870149435834e-3 1.108366013207e-2 7.305939542091e-3 8.231964339059e-3 2.488588783439e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227607075509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.947684725302e0 -1.699147297992e-3 1.567216592389e0 1.335342361321e0 1.699099426012e0 -1.162607098670e-1 -7.912185461025e-2 -1.340696262537e-1 6.780969239893e-4 3.501692210713e-3 1.707634067045e-3 2.871295181139e-3 6.565901298900e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242961143116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.942135182642e0 7.246229565057e-5 1.563502600874e0 1.417594316605e0 1.660933422477e0 -1.223226233004e-1 -9.553829692280e-2 -1.331864530210e-1 6.714935376061e-4 3.770465011317e-3 1.382743552646e-3 3.256964120759e-3 6.888652454065e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.957097781648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191523357033e0 4.168484971516e-1 1.139292483966e0 1.112410587414e0 1.855264089944e0 1.552052795747e-1 9.020352048080e-2 -5.222622795372e-2 5.009326737091e-3 1.748039247640e-2 1.257835654895e-2 9.788447585135e-3 3.719670690094e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.117974103971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.441801939690e0 2.741810460536e-1 1.790889743288e0 1.122223322572e0 1.508862497451e0 -8.167113254862e-2 2.832264037975e-2 -3.182078319649e-3 2.503344028324e-3 8.886605315089e-3 1.020075421646e-2 1.179860593202e-2 3.156815912084e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978897231967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220983969516e0 4.003197679788e-1 1.198411409660e0 1.104875729205e0 1.849429904927e0 1.400033406540e-1 7.755095485804e-2 -5.921269324099e-2 4.721914963744e-3 1.655946335293e-2 1.252928862504e-2 9.240079282450e-3 3.484102185908e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.110405662696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.563032279764e0 2.229673372327e-1 1.742651248558e0 1.228862038603e0 1.360298741933e0 -4.893639370147e-2 -1.761355350628e-2 2.030598478338e-2 3.700555674333e-3 8.103172898121e-3 8.060000542027e-3 1.530873583579e-2 3.665514079181e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.082787792838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.404291285447e0 2.991715521354e-1 1.772053591502e0 1.105393136242e0 1.469115566066e0 -6.303819228818e-2 3.836164439535e-2 1.876916032423e-2 2.742105987864e-3 9.362740957977e-3 1.065165641900e-2 1.272587591268e-2 3.187669736437e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995269105223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233742354638e0 3.913646459176e-1 1.679649884570e0 1.121928432667e0 1.370192114652e0 -8.385569078557e-3 6.928847986241e-2 8.970226719903e-2 4.013629801333e-3 1.104661161268e-2 1.370227131715e-2 1.441651927314e-2 4.607462790995e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.022129882849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.289082370236e0 3.624005376514e-1 1.734191973103e0 1.100704462715e0 1.390093253314e0 -3.236564495634e-2 6.026108834398e-2 7.280265941272e-2 3.830289194324e-3 1.022449488539e-2 1.242793417045e-2 1.409794762010e-2 4.378517157542e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981794824341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222901030325e0 3.986424533188e-1 1.719590125151e0 1.110241249573e0 1.321057700219e0 -1.642694319232e-2 7.982891010517e-2 9.842587631662e-2 3.983276320541e-3 1.096161455646e-2 1.274320080943e-2 1.528378092150e-2 4.562549915801e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.083094018073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.354351267656e0 3.155789954020e-1 1.706551086270e0 1.185999676205e0 1.508119518855e0 -4.816853244777e-2 4.793503466336e-2 -2.540494298365e-2 2.595082710054e-3 9.164437321130e-3 1.057846143843e-2 1.262814063073e-2 3.165792352519e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.046964873213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.294352181864e0 3.489327550727e-1 1.316699485568e0 1.163653260916e0 1.828682706422e0 6.658817355061e-2 5.795734086828e-2 -7.228734374709e-2 4.598432998171e-3 1.487253433922e-2 1.121251117548e-2 8.782651765065e-3 2.920182421471e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.073365681119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.246627127919e0 3.594721143125e-1 1.547098412892e0 1.259301909550e0 1.629678200561e0 -3.863384457399e-2 7.412893577591e-2 -4.488723706223e-2 3.573409003490e-3 1.281061923280e-2 1.081246182043e-2 1.078591975306e-2 2.597651935219e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978580619017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220929458385e0 3.997169630134e-1 1.685345058569e0 1.101101357165e0 1.358644672507e0 -8.839942394898e-3 8.333092148706e-2 9.122550353624e-2 3.978544446521e-3 1.134236324129e-2 1.213784967284e-2 1.491621376269e-2 4.751655625777e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.286668894070e-2" y3="-1.930606569960e-2" z3="5.094444768037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166371861128e0" y3="6.950602366167e-1" z3="1.076632183693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.144323428539e0" y3="2.125616677274e0" z3="-1.129947171237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.855070421489e-2" y3="2.881625042436e0" z3="1.842162154366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537789571837e0" y3="-3.505985759821e-2" z3="2.244952367846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.301118050314e0" y3="6.736889713587e-1" z3="-1.355453955116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273140007142e0" y3="2.148994217287e0" z3="1.463569799562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529446298801e0" y3="2.857441342724e0" z3="2.976880729764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.981356862245e0" y3="-1.430248960602e-2" z3="1.028747682899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.750358318776e0" y3="6.889521496270e-1" z3="2.512801788912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717254179029e0" y3="2.117119993327e0" z3="2.743962151294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930481807723e0" y3="2.850482271826e0" z3="-6.563341523464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429027612071e0" y3="-1.498825047010e-2" z3="-1.548551355217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227579827734e0" y3="6.550855724851e-1" z3="8.886166030407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.229196207868e0" y3="2.106387426953e0" z3="-9.392371865312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420302755678e0" y3="2.843221916100e0" z3="2.392361918732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880548154544e0" y3="-1.861519601457e-2" z3="1.800139352242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.672898696483e0" y3="7.470665111450e-1" z3="-2.314717939377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604170372006e0" y3="2.149117595643e0" z3="3.102762396362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855258003113e0" y3="2.852194158425e0" z3="2.909357587108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230220356813e1" y3="-3.397636870318e-4" z3="1.236905247713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107950352712e1" y3="6.852113709469e-1" z3="2.668117605714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108194728939e1" y3="2.135946147353e0" z3="3.558388124201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225590712628e1" y3="2.869472100533e0" z3="3.036061460552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471821872687e1" y3="3.116837010163e-2" z3="5.278685626211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351743668644e1" y3="7.224056675323e-1" z3="7.176292706062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348731541124e1" y3="2.181001811254e0" z3="-1.132865137730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475704213946e1" y3="2.881162266661e0" z3="2.193692851540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721765250880e1" y3="2.799929861548e-2" z3="-1.282143563810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597297628902e1" y3="7.553064831724e-1" z3="-9.474490894253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597839482556e1" y3="2.167651473845e0" z3="2.541006371682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719525135677e1" y3="2.858472910220e0" z3="2.834213186146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969929554837e1" y3="3.329620495231e-2" z3="1.162425429411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846799707150e1" y3="7.414734559932e-1" z3="1.557645616862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844737189310e1" y3="2.117488631479e0" z3="2.438877701579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965488967152e1" y3="2.863800045440e0" z3="-4.462384152282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.824210873853e-2" y3="4.271921757063e0" z3="1.156009111972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212481801885e0" y3="4.970171668985e0" z3="1.335025262128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223581150692e0" y3="6.391995121508e0" z3="2.332598838494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.980096024251e-3" y3="7.096275999229e0" z3="2.299701050435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516066717749e0" y3="4.281527595206e0" z3="1.912970521928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283768152373e0" y3="4.975922826768e0" z3="8.375654468562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262669391181e0" y3="6.368570894503e0" z3="1.238969897653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483560378363e0" y3="7.048178941550e0" z3="2.204121222986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957602136381e0" y3="4.277346182826e0" z3="1.796595874138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.752518150830e0" y3="4.965772380517e0" z3="2.977058381876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732654898574e0" y3="6.369263208088e0" z3="3.256821049281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941504397026e0" y3="7.079902268764e0" z3="2.308496461748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404102652999e0" y3="4.251344360814e0" z3="1.519947163556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155222541325e0" y3="4.983169333364e0" z3="1.783614544508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175948651931e0" y3="6.410479636700e0" z3="2.309969427269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400339500915e0" y3="7.104670353009e0" z3="1.784023782949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859137802810e0" y3="4.253720245410e0" z3="1.426920868864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632749158569e0" y3="4.949714901083e0" z3="1.049377372037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602871828264e0" y3="6.365250676523e0" z3="1.682418255483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845569140479e0" y3="7.043421351644e0" z3="1.941676904857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193085709e1" y3="4.268785328835e0" z3="2.769978942565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107103593157e1" y3="4.954762005574e0" z3="2.375758325685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106334511344e1" y3="6.365454568347e0" z3="2.526832936572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229063722886e1" y3="7.102640341299e0" z3="2.759011419037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475468331022e1" y3="4.339771796627e0" z3="1.862747992433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351385255406e1" y3="4.995291364001e0" z3="1.921924114598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350862898259e1" y3="6.390331039147e0" z3="2.198480281513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473785607920e1" y3="7.120600184925e0" z3="2.490834685871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722765123603e1" y3="4.294539095823e0" z3="1.522169314173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598877577948e1" y3="5.024847115114e0" z3="7.692443811606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596082467016e1" y3="6.422176325076e0" z3="9.684214320606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718289173383e1" y3="7.168854063013e0" z3="-1.011035462199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968977306434e1" y3="4.293657188198e0" z3="1.963831314483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845157110609e1" y3="4.961577237422e0" z3="1.097664444419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846578358476e1" y3="6.400288266325e0" z3="-1.237440836131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970579266186e1" y3="7.133285319387e0" z3="1.830636247494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.431238457399e-3" y3="8.502513399507e0" z3="2.144530817486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229868035018e0" y3="9.235356125195e0" z3="3.014712123832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228482933003e0" y3="1.065958316040e1" z3="2.040406418888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.829942943046e-3" y3="1.136409427360e1" z3="1.956604681628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501142004671e0" y3="8.452713397169e0" z3="-1.176203718118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234191402289e0" y3="9.194423445973e0" z3="-1.602047928377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228342993193e0" y3="1.066409869272e1" z3="-1.267653382971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457350439141e0" y3="1.135565427552e1" z3="1.718331077418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.858871969654e0" y3="8.477125728882e0" z3="-1.246904564021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679351642478e0" y3="9.277576887042e0" z3="1.422864865769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680745465361e0" y3="1.070395023666e1" z3="2.342602904188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918906009681e0" y3="1.139299917957e1" z3="1.936724912677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379743690036e0" y3="8.533427384465e0" z3="-1.000440725035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122172012456e0" y3="9.255436439886e0" z3="-2.082820438410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144939516840e0" y3="1.068843018828e1" z3="1.747848434238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382516618423e0" y3="1.134746478223e1" z3="2.187641310699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811971446917e0" y3="8.485394257889e0" z3="-5.862978223081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609030420265e0" y3="9.262503974535e0" z3="1.681858983280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630979669772e0" y3="1.063772972128e1" z3="2.090916607740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854149950764e0" y3="1.136028509202e1" z3="1.929060032857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231251547725e1" y3="8.481409458612e0" z3="2.427388338298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109724471984e1" y3="9.206007413845e0" z3="-7.306974782077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108887825558e1" y3="1.066509840421e1" z3="1.471189260896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228603580720e1" y3="1.136710396065e1" z3="9.783534182398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478566807686e1" y3="8.542297700774e0" z3="2.522723914267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431367967e1" y3="9.215168395555e0" z3="-1.802627640891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353398614899e1" y3="1.068225874226e1" z3="-1.743584319471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476538089207e1" y3="1.138513911053e1" z3="1.519837282989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721318519012e1" y3="8.587377490308e0" z3="2.627309820530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599516628069e1" y3="9.265592747047e0" z3="3.577837842798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598643884978e1" y3="1.068394165603e1" z3="2.773425573388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720286543240e1" y3="1.138348259539e1" z3="1.404160243473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966091935118e1" y3="8.536406395415e0" z3="2.713286234054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843029272071e1" y3="9.252768264047e0" z3="2.225109259326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842064923511e1" y3="1.066341985512e1" z3="1.229948465786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965785487735e1" y3="1.136138041919e1" z3="9.049922884084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.856355132228e-3" y3="1.275912454504e1" z3="1.674784360464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239097431762e0" y3="1.348892390535e1" z3="1.573742715969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.273990124813e0" y3="1.488311440261e1" z3="1.534846721842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.566098023182e-2" y3="1.552661536249e1" z3="-2.013767743647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464502729848e0" y3="1.274217347809e1" z3="1.776117819248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242192253729e0" y3="1.344571399583e1" z3="4.531406676453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.330252125404e0" y3="1.485479733535e1" z3="-2.434206013657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493531535752e0" y3="1.561877410899e1" z3="2.157090191046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925266600786e0" y3="1.279864075398e1" z3="1.221961095122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694938386808e0" y3="1.347624429817e1" z3="1.726568498218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703116035470e0" y3="1.491103684073e1" z3="2.947014651323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925075174293e0" y3="1.559863574988e1" z3="3.213488706560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375391801780e0" y3="1.276830367316e1" z3="2.160626960887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153576837004e0" y3="1.348716299602e1" z3="1.538408468574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148369073104e0" y3="1.487657940693e1" z3="2.445268631428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372226567190e0" y3="1.556823380293e1" z3="2.536089820432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832487494204e0" y3="1.275596891207e1" z3="1.606009932325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589010947640e0" y3="1.346207241286e1" z3="2.214701782532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585034212066e0" y3="1.487103148708e1" z3="2.512113554191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835216283606e0" y3="1.557893681365e1" z3="1.574636590609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230241470355e1" y3="1.278130774483e1" z3="9.943411404437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106555843136e1" y3="1.347590338770e1" z3="1.072583805255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108187637778e1" y3="1.489619876252e1" z3="2.338015284242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229947464370e1" y3="1.557715134093e1" z3="2.594365809792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474861585239e1" y3="1.279118612875e1" z3="1.783545302985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352651117998e1" y3="1.349479249169e1" z3="1.366163106258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351856039108e1" y3="1.489425106879e1" z3="2.258285581946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475153108988e1" y3="1.562375282066e1" z3="2.846195656993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719722584399e1" y3="1.279996147473e1" z3="7.263033992963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597104271286e1" y3="1.351486320704e1" z3="1.421694816174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598262469680e1" y3="1.493575148296e1" z3="2.318623591034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721040381947e1" y3="1.563819630604e1" z3="2.280270014385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964599493755e1" y3="1.278150626012e1" z3="1.215914846056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842799859901e1" y3="1.350819718771e1" z3="1.550407843642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843367526699e1" y3="1.492986697653e1" z3="2.901821229699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965154651290e1" y3="1.562057000627e1" z3="2.698520274981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.794970284607e-2" y3="1.705064354411e1" z3="-1.480245268378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.256245202477e0" y3="1.777285241132e1" z3="1.282564415613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213440822789e0" y3="1.918219947201e1" z3="7.433329857448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.989546039252e-2" y3="1.986670085380e1" z3="5.669350975665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480604584165e0" y3="1.700661445153e1" z3="1.498766239357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269439705655e0" y3="1.774883220815e1" z3="2.778147283667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272504510518e0" y3="1.912957986318e1" z3="3.366026262137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.527272408694e0" y3="1.983280862887e1" z3="9.084800195088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909290744974e0" y3="1.699947963289e1" z3="2.058359292307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720197864091e0" y3="1.771323817199e1" z3="1.132342925459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737832320765e0" y3="1.911968345948e1" z3="2.197344194148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954628979650e0" y3="1.983920107338e1" z3="-1.956280555900e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373316409844e0" y3="1.698420728331e1" z3="4.864715151123e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137551377013e0" y3="1.770520711171e1" z3="-6.924133868744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178049827116e0" y3="1.914810089602e1" z3="-3.071285154699e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398859966091e0" y3="1.984716161206e1" z3="1.674271454258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846351211924e0" y3="1.701687155272e1" z3="1.102086281812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622954368697e0" y3="1.771946497249e1" z3="4.039065231052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631484063559e0" y3="1.911279684005e1" z3="9.225911530387e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857595355479e0" y3="1.983748014593e1" z3="6.232896125301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230863008697e1" y3="1.698137898366e1" z3="-6.968178358008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106029234433e1" y3="1.771269769982e1" z3="1.895635404476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107786503634e1" y3="1.911547699819e1" z3="8.182579746143e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230917926514e1" y3="1.984619117109e1" z3="6.644742199877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477403938129e1" y3="1.703733489715e1" z3="2.052375912789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354234218754e1" y3="1.772659847241e1" z3="-4.590476033561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353315020013e1" y3="1.916015886432e1" z3="-1.162987180186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474098998727e1" y3="1.987751756035e1" z3="2.843266193022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720868777378e1" y3="1.703710553841e1" z3="1.566098585676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598544138720e1" y3="1.773729008739e1" z3="1.058864758285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598490513442e1" y3="1.914925133032e1" z3="1.143239802305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721039024572e1" y3="1.982831010759e1" z3="3.075566901608e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966314362932e1" y3="1.703479412799e1" z3="2.098314823057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844086121425e1" y3="1.772471064016e1" z3="1.170957461821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845825090279e1" y3="1.913197308488e1" z3="3.338750798759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967640053867e1" y3="1.987397774472e1" z3="4.710509539654e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.052316134939e-1" y3="1.631745628176e1" z3="-1.396554925537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.501563420595e0" y3="1.702708320176e1" z3="-1.623246490333e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.296405240000e1" y3="1.695677950561e1" z3="-1.593659753581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786778087983e0" y3="1.444678799308e1" z3="-1.442419589269e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.017994069215e1" y3="1.436737662987e1" z3="-1.745881927913e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.696961201300e1" y3="1.407839689553e1" z3="-1.758271683209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.199818943309e0" y3="1.001565812073e1" z3="-1.395803623265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.761816376088e0" y3="9.020616501748e0" z3="-1.515348804518e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351040959531e1" y3="9.910520239383e0" z3="-1.386983438581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.750571515262e0" y3="8.646228644061e0" z3="-1.375220524514e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042604106831e1" y3="8.797323772677e0" z3="-1.425544466959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782721799017e1" y3="6.830618430821e0" z3="-1.385730061107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.838327806762e0" y3="2.511822483210e0" z3="-1.318324286802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.571976049327e0" y3="2.460754850700e0" z3="-1.330995266070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389674208050e1" y3="2.586621619409e0" z3="-1.410893058198e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.437437499225e0" y3="1.333772749933e0" z3="-1.356214833416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.999797028263e0" y3="1.059641230744e0" z3="-1.459603315752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660510119269e1" y3="4.696513901457e-1" z3="-1.418951779672e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0529,-.0193,.0509;-1.1664,.6951,.1077;-1.1443,2.1256,-.113;.0486,2.8816,.1842;2.5378,-.0351,.2245;1.3011,.6737,-.1355;1.2731,2.149,.1464;2.5294,2.8574,.2977;4.9814,-.0143,.1029;3.7504,.689,.2513;3.7173,2.1171,.2744;4.9305,2.8505,-.0656;7.429,-.015,-.0155;6.2276,.6551,.0889;6.2292,2.1064,-.0939;7.4203,2.8432,.2392;9.8805,-.0186,.18;8.6729,.7471,-.2315;8.6042,2.1491,.3103;9.8553,2.8522,.2909;12.3022,-.0003,.1237;11.0795,.6852,.2668;11.0819,2.1359,.3558;12.2559,2.8695,.3036;14.7182,.0312,.0528;13.5174,.7224,.0718;13.4873,2.181,-.1133;14.757,2.8812,.2194;17.2177,.028,-.1282;15.973,.7553,-.0947;15.9784,2.1677,.2541;17.1953,2.8585,.2834;19.6993,.0333,.1162;18.468,.7415,.1558;18.4474,2.1175,.2439;19.6549,2.8638,-.0446;.0382,4.2719,.1156;-1.2125,4.9702,.1335;-1.2236,6.392,.2333;.007,7.0963,.23;2.5161,4.2815,.1913;1.2838,4.9759,.0838;1.2627,6.3686,.1239;2.4836,7.0482,.2204;4.9576,4.2773,.1797;3.7525,4.9658,.2977;3.7327,6.3693,.3257;4.9415,7.0799,.2308;7.4041,4.2513,.152;6.1552,4.9832,.1784;6.1759,6.4105,.231;7.4003,7.1047,.1784;9.8591,4.2537,.1427;8.6327,4.9497,.1049;8.6029,6.3653,.1682;9.8456,7.0434,.1942;12.2819,4.2688,.277;11.071,4.9548,.2376;11.0633,6.3655,.2527;12.2906,7.1026,.2759;14.7547,4.3398,.1863;13.5139,4.9953,.1922;13.5086,6.3903,.2198;14.7379,7.1206,.2491;17.2277,4.2945,.1522;15.9888,5.0248,.0769;15.9608,6.4222,.0968;17.1829,7.1689,-.1011;19.6898,4.2937,.1964;18.4516,4.9616,.1098;18.4658,6.4003,-.1237;19.7058,7.1333,.1831;-.0024,8.5025,.2145;-1.2299,9.2354,.3015;-1.2285,10.6596,.204;-.0098,11.3641,.1957;2.5011,8.4527,-.0118;1.2342,9.1944,-.1602;1.2283,10.6641,-.1268;2.4574,11.3557,.1718;4.8589,8.4771,-.1247;3.6794,9.2776,.1423;3.6807,10.704,.2343;4.9189,11.393,.1937;7.3797,8.5334,-.01;6.1222,9.2554,-.2083;6.1449,10.6884,.1748;7.3825,11.3475,.2188;9.812,8.4854,-.0586;8.609,9.2625,.1682;8.631,10.6377,.2091;9.8541,11.3603,.1929;12.3125,8.4814,.2427;11.0972,9.206,-.0731;11.0889,10.6651,.1471;12.286,11.3671,.0978;14.7857,8.5423,.2523;13.5443,9.2152,-.018;13.534,10.6823,-.1744;14.7654,11.3851,.152;17.2132,8.5874,.2627;15.9952,9.2656,.3578;15.9864,10.6839,.2773;17.2029,11.3835,.1404;19.6609,8.5364,.2713;18.4303,9.2528,.2225;18.4206,10.6634,.123;19.6579,11.3614,.0905;-.0049,12.7591,.1675;-1.2391,13.4889,.1574;-1.274,14.8831,.1535;-.0257,15.5266,-.2014;2.4645,12.7422,.1776;1.2422,13.4457,.0453;1.3303,14.8548,-.2434;2.4935,15.6188,.2157;4.9253,12.7986,.1222;3.6949,13.4762,.1727;3.7031,14.911,.2947;4.9251,15.5986,.3213;7.3754,12.7683,.2161;6.1536,13.4872,.1538;6.1484,14.8766,.2445;7.3722,15.5682,.2536;9.8325,12.756,.1606;8.589,13.4621,.2215;8.585,14.871,.2512;9.8352,15.5789,.1575;12.3024,12.7813,.0994;11.0656,13.4759,.1073;11.0819,14.8962,.2338;12.2995,15.5772,.2594;14.7486,12.7912,.1784;13.5265,13.4948,.1366;13.5186,14.8943,.2258;14.7515,15.6238,.2846;17.1972,12.8,.0726;15.971,13.5149,.1422;15.9826,14.9358,.2319;17.2104,15.6382,.228;19.646,12.7815,.1216;18.428,13.5082,.155;18.4337,14.9299,.2902;19.6515,15.6206,.2699;-.0179,17.0506,-.148;-1.2562,17.7729,.1283;-1.2134,19.1822,.0743;.0399,19.8667,.0567;2.4806,17.0066,.1499;1.2694,17.7488,.0278;1.2725,19.1296,.0337;2.5273,19.8328,.0908;4.9093,16.9995,.2058;3.7202,17.7132,.1132;3.7378,19.1197,.022;4.9546,19.8392,-.002;7.3733,16.9842,.0049;6.1376,17.7052,-.0692;6.178,19.1481,-.0031;7.3989,19.8472,.0167;9.8464,17.0169,.1102;8.623,17.7195,.0404;8.6315,19.1128,.0092;9.8576,19.8375,.0623;12.3086,16.9814,-.0697;11.0603,17.7127,.019;11.0779,19.1155,.0008;12.3092,19.8462,.0066;14.774,17.0373,.2052;13.5423,17.7266,-.0459;13.5332,19.1602,-.0116;14.741,19.8775,.0284;17.2087,17.0371,.1566;15.9854,17.7373,.1059;15.9849,19.1493,.0114;17.2104,19.8283,.0031;19.6631,17.0348,.2098;18.4409,17.7247,.1171;18.4583,19.132,.0334;19.6764,19.874,.0471;-.1052,16.3175,-1.3966;6.5016,17.0271,-1.6232;12.9641,16.9568,-1.5937;1.7868,14.4468,-1.4424;10.1799,14.3674,-1.7459;16.9696,14.0784,-1.7583;1.1998,10.0157,-1.3958;6.7618,9.0206,-1.5153;13.5104,9.9105,-1.387;3.7506,8.6462,-1.3752;10.426,8.7973,-1.4255;17.8272,6.8306,-1.3857;-1.8383,2.5118,-1.3183;5.572,2.4608,-1.331;13.8967,2.5866,-1.4109;1.4374,1.3338,-1.3562;8.9998,1.0596,-1.4596;16.6051,.4697,-1.419;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="42">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.286668894070e-2" y3="-1.930606569960e-2" z3="5.094444768037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166371861128e0" y3="6.950602366167e-1" z3="1.076632183693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.144323428539e0" y3="2.125616677274e0" z3="-1.129947171237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.855070421489e-2" y3="2.881625042436e0" z3="1.842162154366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537789571837e0" y3="-3.505985759821e-2" z3="2.244952367846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.301118050314e0" y3="6.736889713587e-1" z3="-1.355453955116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273140007142e0" y3="2.148994217287e0" z3="1.463569799562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529446298801e0" y3="2.857441342724e0" z3="2.976880729764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.981356862245e0" y3="-1.430248960602e-2" z3="1.028747682899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.750358318776e0" y3="6.889521496270e-1" z3="2.512801788912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717254179029e0" y3="2.117119993327e0" z3="2.743962151294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930481807723e0" y3="2.850482271826e0" z3="-6.563341523464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429027612071e0" y3="-1.498825047010e-2" z3="-1.548551355217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227579827734e0" y3="6.550855724851e-1" z3="8.886166030407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.229196207868e0" y3="2.106387426953e0" z3="-9.392371865312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420302755678e0" y3="2.843221916100e0" z3="2.392361918732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880548154544e0" y3="-1.861519601457e-2" z3="1.800139352242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.672898696483e0" y3="7.470665111450e-1" z3="-2.314717939377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604170372006e0" y3="2.149117595643e0" z3="3.102762396362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855258003113e0" y3="2.852194158425e0" z3="2.909357587108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230220356813e1" y3="-3.397636870318e-4" z3="1.236905247713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107950352712e1" y3="6.852113709469e-1" z3="2.668117605714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108194728939e1" y3="2.135946147353e0" z3="3.558388124201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225590712628e1" y3="2.869472100533e0" z3="3.036061460552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471821872687e1" y3="3.116837010163e-2" z3="5.278685626211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351743668644e1" y3="7.224056675323e-1" z3="7.176292706062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348731541124e1" y3="2.181001811254e0" z3="-1.132865137730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475704213946e1" y3="2.881162266661e0" z3="2.193692851540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721765250880e1" y3="2.799929861548e-2" z3="-1.282143563810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597297628902e1" y3="7.553064831724e-1" z3="-9.474490894253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597839482556e1" y3="2.167651473845e0" z3="2.541006371682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719525135677e1" y3="2.858472910220e0" z3="2.834213186146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969929554837e1" y3="3.329620495231e-2" z3="1.162425429411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846799707150e1" y3="7.414734559932e-1" z3="1.557645616862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844737189310e1" y3="2.117488631479e0" z3="2.438877701579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965488967152e1" y3="2.863800045440e0" z3="-4.462384152282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.824210873853e-2" y3="4.271921757063e0" z3="1.156009111972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212481801885e0" y3="4.970171668985e0" z3="1.335025262128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223581150692e0" y3="6.391995121508e0" z3="2.332598838494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.980096024251e-3" y3="7.096275999229e0" z3="2.299701050435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516066717749e0" y3="4.281527595206e0" z3="1.912970521928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283768152373e0" y3="4.975922826768e0" z3="8.375654468562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262669391181e0" y3="6.368570894503e0" z3="1.238969897653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483560378363e0" y3="7.048178941550e0" z3="2.204121222986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957602136381e0" y3="4.277346182826e0" z3="1.796595874138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.752518150830e0" y3="4.965772380517e0" z3="2.977058381876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732654898574e0" y3="6.369263208088e0" z3="3.256821049281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941504397026e0" y3="7.079902268764e0" z3="2.308496461748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404102652999e0" y3="4.251344360814e0" z3="1.519947163556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155222541325e0" y3="4.983169333364e0" z3="1.783614544508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175948651931e0" y3="6.410479636700e0" z3="2.309969427269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400339500915e0" y3="7.104670353009e0" z3="1.784023782949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859137802810e0" y3="4.253720245410e0" z3="1.426920868864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632749158569e0" y3="4.949714901083e0" z3="1.049377372037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602871828264e0" y3="6.365250676523e0" z3="1.682418255483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845569140479e0" y3="7.043421351644e0" z3="1.941676904857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193085709e1" y3="4.268785328835e0" z3="2.769978942565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107103593157e1" y3="4.954762005574e0" z3="2.375758325685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106334511344e1" y3="6.365454568347e0" z3="2.526832936572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229063722886e1" y3="7.102640341299e0" z3="2.759011419037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475468331022e1" y3="4.339771796627e0" z3="1.862747992433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351385255406e1" y3="4.995291364001e0" z3="1.921924114598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350862898259e1" y3="6.390331039147e0" z3="2.198480281513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473785607920e1" y3="7.120600184925e0" z3="2.490834685871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722765123603e1" y3="4.294539095823e0" z3="1.522169314173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598877577948e1" y3="5.024847115114e0" z3="7.692443811606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596082467016e1" y3="6.422176325076e0" z3="9.684214320606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718289173383e1" y3="7.168854063013e0" z3="-1.011035462199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968977306434e1" y3="4.293657188198e0" z3="1.963831314483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845157110609e1" y3="4.961577237422e0" z3="1.097664444419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846578358476e1" y3="6.400288266325e0" z3="-1.237440836131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970579266186e1" y3="7.133285319387e0" z3="1.830636247494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.431238457399e-3" y3="8.502513399507e0" z3="2.144530817486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229868035018e0" y3="9.235356125195e0" z3="3.014712123832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228482933003e0" y3="1.065958316040e1" z3="2.040406418888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.829942943046e-3" y3="1.136409427360e1" z3="1.956604681628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501142004671e0" y3="8.452713397169e0" z3="-1.176203718118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234191402289e0" y3="9.194423445973e0" z3="-1.602047928377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228342993193e0" y3="1.066409869272e1" z3="-1.267653382971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457350439141e0" y3="1.135565427552e1" z3="1.718331077418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.858871969654e0" y3="8.477125728882e0" z3="-1.246904564021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679351642478e0" y3="9.277576887042e0" z3="1.422864865769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680745465361e0" y3="1.070395023666e1" z3="2.342602904188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918906009681e0" y3="1.139299917957e1" z3="1.936724912677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379743690036e0" y3="8.533427384465e0" z3="-1.000440725035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122172012456e0" y3="9.255436439886e0" z3="-2.082820438410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144939516840e0" y3="1.068843018828e1" z3="1.747848434238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382516618423e0" y3="1.134746478223e1" z3="2.187641310699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.811971446917e0" y3="8.485394257889e0" z3="-5.862978223081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609030420265e0" y3="9.262503974535e0" z3="1.681858983280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630979669772e0" y3="1.063772972128e1" z3="2.090916607740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854149950764e0" y3="1.136028509202e1" z3="1.929060032857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231251547725e1" y3="8.481409458612e0" z3="2.427388338298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109724471984e1" y3="9.206007413845e0" z3="-7.306974782077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108887825558e1" y3="1.066509840421e1" z3="1.471189260896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228603580720e1" y3="1.136710396065e1" z3="9.783534182398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478566807686e1" y3="8.542297700774e0" z3="2.522723914267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431367967e1" y3="9.215168395555e0" z3="-1.802627640891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353398614899e1" y3="1.068225874226e1" z3="-1.743584319471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476538089207e1" y3="1.138513911053e1" z3="1.519837282989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721318519012e1" y3="8.587377490308e0" z3="2.627309820530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599516628069e1" y3="9.265592747047e0" z3="3.577837842798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598643884978e1" y3="1.068394165603e1" z3="2.773425573388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720286543240e1" y3="1.138348259539e1" z3="1.404160243473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966091935118e1" y3="8.536406395415e0" z3="2.713286234054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843029272071e1" y3="9.252768264047e0" z3="2.225109259326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842064923511e1" y3="1.066341985512e1" z3="1.229948465786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965785487735e1" y3="1.136138041919e1" z3="9.049922884084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.856355132228e-3" y3="1.275912454504e1" z3="1.674784360464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239097431762e0" y3="1.348892390535e1" z3="1.573742715969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.273990124813e0" y3="1.488311440261e1" z3="1.534846721842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.566098023182e-2" y3="1.552661536249e1" z3="-2.013767743647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464502729848e0" y3="1.274217347809e1" z3="1.776117819248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242192253729e0" y3="1.344571399583e1" z3="4.531406676453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.330252125404e0" y3="1.485479733535e1" z3="-2.434206013657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493531535752e0" y3="1.561877410899e1" z3="2.157090191046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925266600786e0" y3="1.279864075398e1" z3="1.221961095122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694938386808e0" y3="1.347624429817e1" z3="1.726568498218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703116035470e0" y3="1.491103684073e1" z3="2.947014651323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925075174293e0" y3="1.559863574988e1" z3="3.213488706560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375391801780e0" y3="1.276830367316e1" z3="2.160626960887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153576837004e0" y3="1.348716299602e1" z3="1.538408468574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148369073104e0" y3="1.487657940693e1" z3="2.445268631428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372226567190e0" y3="1.556823380293e1" z3="2.536089820432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832487494204e0" y3="1.275596891207e1" z3="1.606009932325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589010947640e0" y3="1.346207241286e1" z3="2.214701782532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585034212066e0" y3="1.487103148708e1" z3="2.512113554191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835216283606e0" y3="1.557893681365e1" z3="1.574636590609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230241470355e1" y3="1.278130774483e1" z3="9.943411404437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106555843136e1" y3="1.347590338770e1" z3="1.072583805255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108187637778e1" y3="1.489619876252e1" z3="2.338015284242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229947464370e1" y3="1.557715134093e1" z3="2.594365809792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474861585239e1" y3="1.279118612875e1" z3="1.783545302985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352651117998e1" y3="1.349479249169e1" z3="1.366163106258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351856039108e1" y3="1.489425106879e1" z3="2.258285581946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475153108988e1" y3="1.562375282066e1" z3="2.846195656993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719722584399e1" y3="1.279996147473e1" z3="7.263033992963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597104271286e1" y3="1.351486320704e1" z3="1.421694816174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598262469680e1" y3="1.493575148296e1" z3="2.318623591034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721040381947e1" y3="1.563819630604e1" z3="2.280270014385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964599493755e1" y3="1.278150626012e1" z3="1.215914846056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842799859901e1" y3="1.350819718771e1" z3="1.550407843642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843367526699e1" y3="1.492986697653e1" z3="2.901821229699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965154651290e1" y3="1.562057000627e1" z3="2.698520274981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.794970284607e-2" y3="1.705064354411e1" z3="-1.480245268378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.256245202477e0" y3="1.777285241132e1" z3="1.282564415613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213440822789e0" y3="1.918219947201e1" z3="7.433329857448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.989546039252e-2" y3="1.986670085380e1" z3="5.669350975665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480604584165e0" y3="1.700661445153e1" z3="1.498766239357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269439705655e0" y3="1.774883220815e1" z3="2.778147283667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272504510518e0" y3="1.912957986318e1" z3="3.366026262137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.527272408694e0" y3="1.983280862887e1" z3="9.084800195088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909290744974e0" y3="1.699947963289e1" z3="2.058359292307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720197864091e0" y3="1.771323817199e1" z3="1.132342925459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737832320765e0" y3="1.911968345948e1" z3="2.197344194148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954628979650e0" y3="1.983920107338e1" z3="-1.956280555900e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373316409844e0" y3="1.698420728331e1" z3="4.864715151123e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137551377013e0" y3="1.770520711171e1" z3="-6.924133868744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178049827116e0" y3="1.914810089602e1" z3="-3.071285154699e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398859966091e0" y3="1.984716161206e1" z3="1.674271454258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846351211924e0" y3="1.701687155272e1" z3="1.102086281812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622954368697e0" y3="1.771946497249e1" z3="4.039065231052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631484063559e0" y3="1.911279684005e1" z3="9.225911530387e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857595355479e0" y3="1.983748014593e1" z3="6.232896125301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230863008697e1" y3="1.698137898366e1" z3="-6.968178358008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106029234433e1" y3="1.771269769982e1" z3="1.895635404476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107786503634e1" y3="1.911547699819e1" z3="8.182579746143e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230917926514e1" y3="1.984619117109e1" z3="6.644742199877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477403938129e1" y3="1.703733489715e1" z3="2.052375912789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354234218754e1" y3="1.772659847241e1" z3="-4.590476033561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353315020013e1" y3="1.916015886432e1" z3="-1.162987180186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474098998727e1" y3="1.987751756035e1" z3="2.843266193022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720868777378e1" y3="1.703710553841e1" z3="1.566098585676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598544138720e1" y3="1.773729008739e1" z3="1.058864758285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598490513442e1" y3="1.914925133032e1" z3="1.143239802305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721039024572e1" y3="1.982831010759e1" z3="3.075566901608e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966314362932e1" y3="1.703479412799e1" z3="2.098314823057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844086121425e1" y3="1.772471064016e1" z3="1.170957461821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845825090279e1" y3="1.913197308488e1" z3="3.338750798759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967640053867e1" y3="1.987397774472e1" z3="4.710509539654e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.052316134939e-1" y3="1.631745628176e1" z3="-1.396554925537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.501563420595e0" y3="1.702708320176e1" z3="-1.623246490333e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.296405240000e1" y3="1.695677950561e1" z3="-1.593659753581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786778087983e0" y3="1.444678799308e1" z3="-1.442419589269e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.017994069215e1" y3="1.436737662987e1" z3="-1.745881927913e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.696961201300e1" y3="1.407839689553e1" z3="-1.758271683209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.199818943309e0" y3="1.001565812073e1" z3="-1.395803623265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.761816376088e0" y3="9.020616501748e0" z3="-1.515348804518e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351040959531e1" y3="9.910520239383e0" z3="-1.386983438581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.750571515262e0" y3="8.646228644061e0" z3="-1.375220524514e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042604106831e1" y3="8.797323772677e0" z3="-1.425544466959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782721799017e1" y3="6.830618430821e0" z3="-1.385730061107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.838327806762e0" y3="2.511822483210e0" z3="-1.318324286802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.571976049327e0" y3="2.460754850700e0" z3="-1.330995266070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389674208050e1" y3="2.586621619409e0" z3="-1.410893058198e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.437437499225e0" y3="1.333772749933e0" z3="-1.356214833416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.999797028263e0" y3="1.059641230744e0" z3="-1.459603315752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660510119269e1" y3="4.696513901457e-1" z3="-1.418951779672e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0529,-.0193,.0509;-1.1664,.6951,.1077;-1.1443,2.1256,-.113;.0486,2.8816,.1842;2.5378,-.0351,.2245;1.3011,.6737,-.1355;1.2731,2.149,.1464;2.5294,2.8574,.2977;4.9814,-.0143,.1029;3.7504,.689,.2513;3.7173,2.1171,.2744;4.9305,2.8505,-.0656;7.429,-.015,-.0155;6.2276,.6551,.0889;6.2292,2.1064,-.0939;7.4203,2.8432,.2392;9.8805,-.0186,.18;8.6729,.7471,-.2315;8.6042,2.1491,.3103;9.8553,2.8522,.2909;12.3022,-.0003,.1237;11.0795,.6852,.2668;11.0819,2.1359,.3558;12.2559,2.8695,.3036;14.7182,.0312,.0528;13.5174,.7224,.0718;13.4873,2.181,-.1133;14.757,2.8812,.2194;17.2177,.028,-.1282;15.973,.7553,-.0947;15.9784,2.1677,.2541;17.1953,2.8585,.2834;19.6993,.0333,.1162;18.468,.7415,.1558;18.4474,2.1175,.2439;19.6549,2.8638,-.0446;.0382,4.2719,.1156;-1.2125,4.9702,.1335;-1.2236,6.392,.2333;.007,7.0963,.23;2.5161,4.2815,.1913;1.2838,4.9759,.0838;1.2627,6.3686,.1239;2.4836,7.0482,.2204;4.9576,4.2773,.1797;3.7525,4.9658,.2977;3.7327,6.3693,.3257;4.9415,7.0799,.2308;7.4041,4.2513,.152;6.1552,4.9832,.1784;6.1759,6.4105,.231;7.4003,7.1047,.1784;9.8591,4.2537,.1427;8.6327,4.9497,.1049;8.6029,6.3653,.1682;9.8456,7.0434,.1942;12.2819,4.2688,.277;11.071,4.9548,.2376;11.0633,6.3655,.2527;12.2906,7.1026,.2759;14.7547,4.3398,.1863;13.5139,4.9953,.1922;13.5086,6.3903,.2198;14.7379,7.1206,.2491;17.2277,4.2945,.1522;15.9888,5.0248,.0769;15.9608,6.4222,.0968;17.1829,7.1689,-.1011;19.6898,4.2937,.1964;18.4516,4.9616,.1098;18.4658,6.4003,-.1237;19.7058,7.1333,.1831;-.0024,8.5025,.2145;-1.2299,9.2354,.3015;-1.2285,10.6596,.204;-.0098,11.3641,.1957;2.5011,8.4527,-.0118;1.2342,9.1944,-.1602;1.2283,10.6641,-.1268;2.4574,11.3557,.1718;4.8589,8.4771,-.1247;3.6794,9.2776,.1423;3.6807,10.704,.2343;4.9189,11.393,.1937;7.3797,8.5334,-.01;6.1222,9.2554,-.2083;6.1449,10.6884,.1748;7.3825,11.3475,.2188;9.812,8.4854,-.0586;8.609,9.2625,.1682;8.631,10.6377,.2091;9.8541,11.3603,.1929;12.3125,8.4814,.2427;11.0972,9.206,-.0731;11.0889,10.6651,.1471;12.286,11.3671,.0978;14.7857,8.5423,.2523;13.5443,9.2152,-.018;13.534,10.6823,-.1744;14.7654,11.3851,.152;17.2132,8.5874,.2627;15.9952,9.2656,.3578;15.9864,10.6839,.2773;17.2029,11.3835,.1404;19.6609,8.5364,.2713;18.4303,9.2528,.2225;18.4206,10.6634,.123;19.6579,11.3614,.0905;-.0049,12.7591,.1675;-1.2391,13.4889,.1574;-1.274,14.8831,.1535;-.0257,15.5266,-.2014;2.4645,12.7422,.1776;1.2422,13.4457,.0453;1.3303,14.8548,-.2434;2.4935,15.6188,.2157;4.9253,12.7986,.1222;3.6949,13.4762,.1727;3.7031,14.911,.2947;4.9251,15.5986,.3213;7.3754,12.7683,.2161;6.1536,13.4872,.1538;6.1484,14.8766,.2445;7.3722,15.5682,.2536;9.8325,12.756,.1606;8.589,13.4621,.2215;8.585,14.871,.2512;9.8352,15.5789,.1575;12.3024,12.7813,.0994;11.0656,13.4759,.1073;11.0819,14.8962,.2338;12.2995,15.5772,.2594;14.7486,12.7912,.1784;13.5265,13.4948,.1366;13.5186,14.8943,.2258;14.7515,15.6238,.2846;17.1972,12.8,.0726;15.971,13.5149,.1422;15.9826,14.9358,.2319;17.2104,15.6382,.228;19.646,12.7815,.1216;18.428,13.5082,.155;18.4337,14.9299,.2902;19.6515,15.6206,.2699;-.0179,17.0506,-.148;-1.2562,17.7729,.1283;-1.2134,19.1822,.0743;.0399,19.8667,.0567;2.4806,17.0066,.1499;1.2694,17.7488,.0278;1.2725,19.1296,.0337;2.5273,19.8328,.0908;4.9093,16.9995,.2058;3.7202,17.7132,.1132;3.7378,19.1197,.022;4.9546,19.8392,-.002;7.3733,16.9842,.0049;6.1376,17.7052,-.0692;6.178,19.1481,-.0031;7.3989,19.8472,.0167;9.8464,17.0169,.1102;8.623,17.7195,.0404;8.6315,19.1128,.0092;9.8576,19.8375,.0623;12.3086,16.9814,-.0697;11.0603,17.7127,.019;11.0779,19.1155,.0008;12.3092,19.8462,.0066;14.774,17.0373,.2052;13.5423,17.7266,-.0459;13.5332,19.1602,-.0116;14.741,19.8775,.0284;17.2087,17.0371,.1566;15.9854,17.7373,.1059;15.9849,19.1493,.0114;17.2104,19.8283,.0031;19.6631,17.0348,.2098;18.4409,17.7247,.1171;18.4583,19.132,.0334;19.6764,19.874,.0471;-.1052,16.3175,-1.3966;6.5016,17.0271,-1.6232;12.9641,16.9568,-1.5937;1.7868,14.4468,-1.4424;10.1799,14.3674,-1.7459;16.9696,14.0784,-1.7583;1.1998,10.0157,-1.3958;6.7618,9.0206,-1.5153;13.5104,9.9105,-1.387;3.7506,8.6462,-1.3752;10.426,8.7973,-1.4255;17.8272,6.8306,-1.3857;-1.8383,2.5118,-1.3183;5.572,2.4608,-1.331;13.8967,2.5866,-1.4109;1.4374,1.3338,-1.3562;8.9998,1.0596,-1.4596;16.6051,.4697,-1.419;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.6148613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.0278371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8751531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38368.9015528</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35512.4552292</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6624872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4624564</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6560763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3329487</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.8900220</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.5796577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.6526092</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.9254701</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1798643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2938410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.8622812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7119277</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5075861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.7490512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3237026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3724030</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.1196782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.1741169</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1899399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.6210909</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.2749378</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3646867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.8381089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.6317925</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2884437</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.6519802</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.0196722</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3480380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.5193971</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.5591406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2228322</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.8635852</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.0005376</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3317134</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.8740771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.2307463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3488074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.2348095</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9359668</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3016261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.0376546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.7821455</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3373832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.7690183</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.2484579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3272820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.5003583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.1512308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3455273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8501317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.2272665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2877237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.5201597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.7134756</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3346047</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.4666286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.1436311</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3337216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8848283</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.1446686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3179584</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8919110</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.2764659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3213819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9574385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.3702867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3181546</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9664678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8548625</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9874938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1977429</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2890445</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8233134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8838714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3191077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.7671642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9344034</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3190023</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.7781119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0281675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3175450</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8255206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1309081</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3145175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8745473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0957679</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3169266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8994143</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1020046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3157647</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9163658</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0961169</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3150303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9163442</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0884206</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3170516</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9178489</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0876998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3155849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9149448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0652986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3154976</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9122441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0488291</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3156215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9112223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0303665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3156544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9094660</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0269999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3158621</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9102905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0218705</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3156756</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9097128</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0198794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3157785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9095548</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0184360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3157035</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9095134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0180932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3157550</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.912198</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.646949815975e0 -3.263707133177e-1 3.259867875368e-1 1.378542590809e-1 -7.764906925847e-1 -1.963947002810e-1 -3.920386976284e-1 2.494209086301e-1 1.101252313046e-1 3.010380271083e-1 4.498704053031e-2 -6.846667532346e-1 6.397230115787e-1 -2.139398847649e-1 -4.401018083174e-1 8.023495259725e-1 9.656905286987e-1 1.041110627638e0 8.448011718908e-1 -2.656026625346e-1 -1.121306672827e0 -8.795396086312e-2 -3.737492925041e-1 -3.554643261207e-2 -3.356315657451e-2 -2.301666035341e-1 3.495470552740e-1 -5.565293508540e-1 2.964362157856e-2 -2.329133669051e-1 -1.665257234573e-1 2.831072968309e-1 -5.035782073809e-1 -2.329957322463e-3 -4.930004774076e-1 -7.667037718644e-3 -1.027207311174e0 -5.581727446048e-1 2.742955230232e-1 -5.874405443235e-1 1.532529251905e-1 -1.821314790619e-1 -3.873576121927e-1 -3.345458847156e-1 -5.864381262167e-3 -6.728146988597e-3 6.779450933724e-1 -5.818468507503e-1 1.034782196052e-1 -3.514106765934e-1 
1.185602047583e-1 5.977937955657e-2 -2.851181657936e-1 2.726588994056e0 1.259065031117e0 -3.456087344542e-2 -2.129813656173e-1 -3.528657231301e-1 -3.929689228469e-1 3.853380925990e-1 2.554687216557e-1 -5.770473799064e-1 1.434277357492e-1 -3.902430892005e-2 4.666503763112e-1 -1.723549473583e-2 -7.751218912962e-1 -3.133176193681e-2 -1.970203405755e-1 4.109359452115e-1 -4.303989362077e-1 -4.002344196683e-1 -1.973523059546e-1 -7.372095848767e-1 -1.082742831514e-1 -1.026735194673e-1 -7.811047610973e-1 1.920148271837e-1 6.072293427538e-1 4.290739828186e-1 1.633815273145e-1 -1.791542346728e-1 7.904060344244e-1 -1.198633260972e0 1.349126889774e0 -1.235781522486e0 -5.967861258982e-1 -1.175743578758e0 5.511732574507e-1 -6.443239798703e-1 5.461271200080e-1 6.331566661957e-1 -1.856138402465e-1 4.094112835720e-1 -3.347648078852e-1 -2.010729359271e-1 1.895064374883e-1 -6.519355276107e-1 -1.211814688136e-1 -1.796091737220e-2 2.128888969477e-1 -1.568300589340e-1 -1.221148406618e0 5.944134826450e-1 -2.515352321247e-1 
1.303890498162e-1 -2.261029289651e-1 5.703993856406e-2 -5.176489136758e-2 -8.075305442815e-1 1.760038112228e-1 2.365413389596e-1 2.487076678255e-1 3.459196693741e-1 7.682673680009e-1 4.506847284039e-1 -5.275743075164e-2 3.770770823977e-1 2.024513985509e-1 -1.897387513770e-1 -2.540331583176e-1 -8.326975013892e-1 4.640959872704e-1 -3.894695732991e-2 -4.586066192303e-1 5.742133793982e-1 -3.478741543552e-1 6.831232374283e-1 4.025772884020e-1 1.923979077959e-1 1.011651692966e0 -8.660728612847e-2 9.545603021979e-2 1.046099012736e-1 1.895848590583e-1 -7.662813049983e-1 7.810760098596e-3 -5.341763391412e-2 2.590015379823e-1 5.071519159275e-1 -1.918062739231e-1 -5.888495920834e-1 8.484508736311e-2 -8.382788323917e-2 -3.001272834443e-1 3.790748712576e-1 6.583176204387e-2 1.416231311539e0 -3.949941981134e-1 2.329268531666e-1 -1.024791231166e-1 -2.890716890948e-1 -1.847468046337e-1 -1.776831222218e-1 -4.541852972447e-1 -3.994698072173e-1 -3.690308348219e-1 -5.668836033218e-1 8.471197809027e-1 -9.460770172253e-1 
2.027261824112e-1 5.873359671153e-1 3.768169923594e-1 2.786230842495e-1 -5.562134029844e-2 -8.323988627689e-2 3.516613418430e-1 -3.032527249622e-1 7.911679996306e-2 -2.566780859448e-1 -6.733222122847e-2 1.642410410763e-1 4.318204991323e-1 7.754147166241e-2 -7.937227145786e-1 8.356706987167e-1 -1.186977529489e-1 -1.182538350352e-1 2.386051489615e-1 1.103977141974e-1 2.285898476379e-1 -1.398335241059e0 2.020753507742e-1 4.075971316698e-1 7.097197842758e-2 3.354730388860e-1 8.079303125079e-1 4.556758114079e-1 3.401703621855e-1 7.030672108934e-1 -1.511974437709e-1 -2.226283536127e-1 -2.559984212920e-1 -4.602506753361e-1 3.707265905315e-2 -2.303881656814e-1 -4.050079361908e-1 5.431141632631e-1 -5.415243623959e-1 1.880666911415e-1 3.606171534980e-1 -1.741754394080e-1 1.265400240430e-1 -1.638390884685e-1 -4.484018026424e-1 -2.243717107705e-1 -4.869392776965e-1 -1.582369894281e-1 3.034337403586e-1 3.725423464964e-1 5.648665232949e-1 2.771758996459e-1 -4.556695798939e-1 -1.107566844153e0 -2.700877276028e-1 
6.075978414649e-3 -6.417431671655e-1 -1.566813700592e-1 -3.517947340374e-1 1.285845009959e0 -1.767384740682e-1 -5.415751988611e-1 -1.620877672284e-1 -1.618779483907e-1 4.207274673023e-2 -4.799410972782e-1 4.595337715093e-1 -3.819394339945e-1 -3.567995687001e-1 -5.046745539157e-2 1.303602575779e0 -3.365433553774e-1 -7.904847435541e-1 -4.817686269338e-1 2.265472017873e-2 4.226616285937e-1 7.609082990356e-1 9.514142894583e-1 8.463679256851e-1 1.021438792146e-1 -4.182703129544e-1 2.464558111174e-1 2.742179421740e-1 -1.457853357009e-1 -6.321521308883e-1 -5.979873341766e-1 4.884958891387e-1 -6.586349782892e-1 -8.226676091030e-2 1.518049517438e-2 -5.545413236035e-1 5.800799333620e-2 2.038662462756e-1 -2.806999739816e-1 -9.648720971812e-1 1.340455594705e-1 5.490567967380e-1 -1.448501044276e0 -2.210722298545e-2 -5.216616626699e-1 -4.151560195417e-1 -7.787222251449e-1 3.465618510656e-2 -1.085410618471e-1 8.307091519226e-1 -1.587125435314e-2 -7.175248549711e-1 -3.613328359616e-1 -3.057924842810e-1 -1.426201903303e-1 
-5.425807093550e-1 -9.848923551792e-2 9.909807209897e-3 3.451772533468e-1 -3.993129301395e-4 1.786709287172e-2 -1.144155899528e-1 4.421712369697e-1 -9.476099052125e-1 -5.501255941680e-1 4.709181183880e-1 -8.484482333020e-1 1.378857326630e-1 -2.650165145849e-1 -5.137101301052e-1 -6.406251879655e-1 5.276848351134e-1 -1.126535042034e-1 1.153472865511e-1 -4.842377833622e-1 1.313167013330e-1 -3.634730287531e-1 -6.911246713612e-1 -3.728313560465e-1 -4.903085596949e-3 1.111400263483e-1 5.017151583716e-1 7.115792313611e-1 1.971476730328e-1 -1.483656781454e-1 7.810861504685e-2 -1.001996376406e0 -3.970555405587e-1 -7.985119284716e-1 -3.259424856391e-1 -6.421451135107e-1 -8.003613545565e-1 4.251014170152e-1 -4.662208151675e-1 2.883463978271e-1 -7.546394064119e-2 7.904328121164e-2 2.921068841719e-1 -6.157141680020e-1 -2.812819805165e-1 -1.888889993540e-2 2.659167688712e-1 6.726947360217e-2 4.115234175793e-1 4.238385544510e-1 4.246375952777e-1 -2.075708570040e-1 1.429189062896e-1 5.008195345061e-1 -1.703467038306e-1 
1.910719987523e-1 -6.838168269600e-1 -1.836921128855e-1 -4.824908596134e-1 4.013913987183e-1 9.602061236334e-1 -3.783136732382e-1 -6.720932435586e-3 6.929692448294e-1 2.027800370501e0 -3.916101559185e-1 1.094324296240e0 5.176504644755e-1 2.129907027489e-1 2.567715921694e-1 -4.393000582850e-1 7.719585510793e-2 -8.690867724170e-1 1.288275880285e0 1.877967382792e0 1.273767782942e-1 4.372469644993e-1 1.031854813775e0 -6.785688498195e-1 -1.182753933984e-1 6.429303212437e-1 -2.950168709443e-1 1.358592741027e-1 5.946189252744e-1 -2.584365810474e-1 -5.759873791395e-1 -1.221364201855e-1 -1.452049759185e-1 3.984068400489e-2 -3.333436541812e-1 4.089932893811e-3 -1.032378736289e-1 4.228308926904e-2 2.067198039964e-1 -2.573337987079e-1 4.617991113283e-1 1.939627244696e-1 4.802893651180e-1 2.371101324791e-1 3.435055889326e-1 5.813644148578e-2 -1.041835414094e-1 3.131079307606e-1 1.930937309494e-1 3.510109650069e-1 3.484279817361e-1 2.782350333609e-2 2.240712968931e-1 2.363802439537e-1 2.515345736434e-1 -2.611774515033e-2 
-2.207615751913e-1 2.036502563094e-1 -9.345120275670e-1 -4.360857967578e-1 -1.110595959263e-1 2.556830875142e-1 -2.247252180031e-1 -4.642934950271e-1 1.507903467708e-1 -1.203980918098e-1 -2.971014313360e-1 -5.901936426045e-1 -1.595531007334e-1 -1.247940891174e-2 -4.195117258271e-2 3.833553072540e-1 -1.260317417626e-1 -2.711165233486e-1 -3.402757546812e-1 -3.344300167049e-1 2.771221677352e-1 3.958476798082e-1 2.820614736933e-1 2.459342255632e-1 3.409430890006e-1 1.774404649783e-1 -3.305172158585e-1 4.072054070292e-1 2.489838877210e-1 -1.141345444684e-1 3.922577733451e-2 -1.611165377430e-1 -2.499490128587e-1 -4.205524458979e-1 6.780232146180e-2 3.212101529415e-2 -2.472277576622e-1 -1.051810655888e-1 2.962628886270e-1 -2.185311008811e-1 1.265401109118e-1 2.688520359422e-1 5.084938898573e-1 2.095268459387e-1 1.752924778470e-1 2.855980639491e-2 -1.007915969961e0 -3.339764347602e-1 4.074191827732e-1 -5.926420035891e-1 -2.110218019797e-1 6.234884684072e-1 -4.815561729307e-1 3.593701095817e-2 3.328426696667e-1 
-5.011363138480e-1 -9.213283738431e-2 1.546770798481e-1 -5.185433154451e-1 2.466617918166e-1 -2.113809571229e-1 -5.833276342051e-1 -3.423405603905e-2 -8.444292474087e-2 5.318292966120e-1 -2.237093542547e-2 -3.962601897545e-1 -4.116257941447e-1 -1.750696974107e-2 2.072547016486e-1 9.654738554068e-2 2.038939008500e-1 -2.860758055842e-1 1.466371468054e-1 2.960285757429e-1 2.683995626930e-1 1.078925871612e-1 7.923003011906e-2 -3.460689064371e-1 -5.454209383688e-1 3.227926253977e-1 -3.000842384388e-1 5.099827812723e-1 2.802844763721e-1 4.484069458643e-1 4.570923393917e-1 4.512296535400e-1 4.007699505609e-1 -3.843643557433e-1 -1.654742094518e0 -1.935433461906e-1 -6.087130622994e-1 -1.973476864456e0 1.293141333264e-1 2.603010314204e-1 -3.530020332344e-1 -1.733497022264e-1 -4.654826749630e-1 -2.985100818541e-1 -1.222386426109e-1 -5.100221989209e-1 -2.928631122880e-1 -1.352382554272e-1 -1.555949473183e-1 -1.621174405575e-1 1.243718896811e-1 4.304794062301e-1 1.536062768468e-1 1.327526488847e-1 -1.829232800669e-1 
-7.296163726599e-4 6.855343532422e-2 -3.690085271752e-1 -2.036703936260e0 -1.719156694705e-2 8.606739396764e-2 -1.031565131422e-1 1.934487702496e-2 4.262130857735e-1 1.977384685133e-1 -1.440901242020e-1 3.020547469017e-1 2.278979807659e-1 -2.970069867158e-2 -5.465521483413e-1 -2.294968813960e-1 4.553874309461e-1 -5.101774534253e-1 -1.443198158940e0 5.406156306086e-2 3.849900962852e-1 -2.486821366065e-1 1.378556090693e-1 6.762087887870e-2 -1.987943238783e-2 1.495776411789e-1 -1.077916250318e-1 1.514277902695e-1 -3.906019093632e-1 -7.305611713191e-2 2.916266113991e-1 3.790149816231e-1 8.128158283045e-1 2.045146394744e-1 7.255195940487e-2 -8.145350050443e-3 -9.045080965754e-2 4.261530899345e-1 8.214881478673e-1 -2.892508463687e-1 1.674329051991e-2 6.094510563300e-1 2.697855104973e-1 -7.678680538574e-1 8.357153260084e-1 1.978568428260e-1 -2.152118975227e-1 4.893054869099e-1 3.455115638164e-1 -3.923333912290e-1 3.090046730337e-1 -7.312286647542e-1 1.078986843156e0 1.492660126427e0 3.572759407944e0 
-6.244920467079e-1 1.634326249808e0 3.325856935526e0 -1.457166509287e0 -1.697367013766e0 -2.733531998860e0 4.516830783951e-1 7.814923173897e-1 1.289135383255e0 -6.767846539703e-1 -8.055059988461e-1 6.284853157836e-1 -1.652274962272e-1 -7.829324419165e-1 -3.538906158872e-1 1.487096462450e-1 -5.878957202803e-1 1.793735708605e0 3.673554527034e-1 -4.965808703199e-1 3.896834154635e-1 1.473516187895e0 1.003144113020e0 1.160249825723e-1 4.175354173653e-1 2.790176537863e-1 2.187639591283e0 2.351308180775e-1 1.414950372585e-1 7.290852633130e-1 -1.939736876047e-2 1.665354748996e-1 -1.284934188834e-1 -2.224703267102e-1 3.689837120262e-1 7.696555719971e-2 4.930225939761e-1 -3.491475991372e-1 6.227500751764e-1 -6.261022481331e-1 1.264153514916e0 -2.374362475883e-1 -1.019261608223e-1 4.236907690119e-1 -3.312979785827e0 1.131678036985e-1 1.634393658234e-1 9.671543087169e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">6.246486675585e-2 -2.682054536649e-1 -2.610930569256e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.572759407944e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.005039757639e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.572759407944e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017640473410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900425936500e-1 5.129578406058e-1 4.531539953314e-1 7.607247094705e-1 4.428174315091e-1 5.166324234731e-1 1.765121582629e-1 5.026961160412e-1 4.910764981860e-2 3.360846583089e-2 4.013147407231e-3 2.819501053457e-2 4.717893147446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012304220487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965956836418e-1 5.105497164169e-1 4.661405921414e-1 7.642256624353e-1 4.533065360097e-1 4.791150504036e-1 1.728807846894e-1 5.081015359425e-1 4.589814023707e-2 2.636358264936e-2 4.694375032479e-3 3.551315396873e-2 4.891940691848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985893341527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845619940742e-1 5.895175780708e-1 3.778462743897e-1 5.843743980499e-1 3.804030695627e-1 5.573291239699e-1 3.003517391792e-1 5.209742121449e-1 5.223765871171e-2 6.324443119591e-2 6.073998466255e-2 5.918756591721e-2 5.512531159870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040476980186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005874161849e-1 5.031991958110e-1 4.519631642064e-1 7.882896295825e-1 4.865110561377e-1 5.056282158547e-1 1.770394882458e-1 4.636834471578e-1 5.020176437723e-2 3.419929682208e-2 6.238681757502e-3 2.642994304214e-2 4.650568100635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012285195821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979427146241e-1 5.167243299362e-1 4.765430404325e-1 7.537649085057e-1 4.789312627440e-1 4.933067575454e-1 1.659380366222e-1 4.711370754274e-1 4.731958057111e-2 3.257391238082e-2 6.230464308921e-3 2.552771402777e-2 4.634539869547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011433768746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.611413675493e-1 6.037289428410e-1 3.701005172982e-1 5.707625736655e-1 3.765039523262e-1 5.181617849751e-1 3.189658539321e-1 5.643455806919e-1 5.905749916503e-2 6.980192735081e-2 7.244445539790e-2 7.457232953472e-2 5.184698401806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924451974115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.395522419446e-1 5.784334739241e-1 4.520452875048e-1 5.846650295259e-1 4.145747871712e-1 4.867729616002e-1 2.151433558633e-1 5.377063929530e-1 4.829122460608e-2 3.492518071550e-2 4.001901411086e-2 4.598154988548e-2 4.634147430983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013032281523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957571792218e-1 5.095315539377e-1 4.554199584227e-1 7.734806299793e-1 4.542979810642e-1 4.974767741900e-1 1.776018740773e-1 4.860167375515e-1 4.783903663922e-2 3.223940005408e-2 5.050557477824e-3 3.064759671565e-2 4.767300219171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987367876428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800944672648e-1 5.181956118631e-1 4.539594202853e-1 7.444447749387e-1 4.373784927980e-1 4.998958452986e-1 1.806780640753e-1 5.081629602869e-1 4.772839887862e-2 3.215465036938e-2 3.591321737606e-3 3.429382960526e-2 4.679003902633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993365227841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801416245053e-1 5.179324477005e-1 4.431088857127e-1 7.473033043772e-1 4.552409077062e-1 4.981029358967e-1 1.853919831003e-1 5.006832942151e-1 4.617409282530e-2 3.182320351436e-2 3.617318656120e-3 3.487602394448e-2 4.896920568647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003348411997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971691214213e-1 5.137610560883e-1 4.456275723156e-1 7.318210641590e-1 4.953720384614e-1 5.076071557471e-1 1.781316582645e-1 4.675449701282e-1 4.652847092514e-2 3.596787179898e-2 6.707824564343e-3 2.889352527944e-2 4.821608284344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978333917618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919317375435e-1 5.838400818289e-1 3.940626637391e-1 5.764903440192e-1 3.919116600404e-1 5.426746083996e-1 2.962460025223e-1 5.250775307599e-1 4.936902341175e-2 5.965212695554e-2 6.031473030472e-2 5.328048717995e-2 5.348292091331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002646151487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043474509525e-1 5.152503102355e-1 4.406555731556e-1 7.278167702258e-1 4.639997762275e-1 5.138842798474e-1 1.709044524440e-1 5.060417993060e-1 4.627467874900e-2 3.140930245946e-2 4.923593967343e-3 2.735626206750e-2 4.978190184955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014200508565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925342517614e-1 5.134187168590e-1 4.655490006190e-1 7.615357059864e-1 4.411898633088e-1 4.760335052616e-1 1.780112762749e-1 5.242096897443e-1 4.525102410866e-2 2.513759678545e-2 4.363045745401e-3 3.523049089044e-2 5.173634121998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977145119807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886107819319e-1 5.926373156551e-1 3.731685193034e-1 5.767934226639e-1 3.769392260240e-1 5.587920304918e-1 2.949832378716e-1 5.269247951833e-1 5.106254275953e-2 6.212526733103e-2 6.223401199819e-2 5.855836482863e-2 5.431560376506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039103230449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853677020598e-1 5.093025966002e-1 4.409805287843e-1 7.647469515102e-1 4.817347002336e-1 5.076253513738e-1 1.994638426369e-1 4.849299275888e-1 4.912352496968e-2 3.356026419821e-2 6.423770297486e-3 2.528615498607e-2 5.055791520981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993759560949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962613215385e-1 5.330859620993e-1 4.519004458397e-1 7.084388493532e-1 5.081051680221e-1 5.015228709255e-1 1.638302938583e-1 4.731798708543e-1 4.414434025807e-2 3.161125799802e-2 1.035688774135e-2 2.371768274393e-2 4.760460971623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064089420197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.676589721778e-1 5.935581896798e-1 3.778870133971e-1 5.732971660684e-1 3.713241157099e-1 5.175535366043e-1 3.540840057043e-1 5.300071128638e-1 5.735638789997e-2 9.702077777737e-2 8.591576844014e-2 9.264779183025e-2 4.577858204422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995628989036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925420477971e-1 5.441431284812e-1 5.547134257629e-1 6.835647944311e-1 4.580654869635e-1 4.360329644196e-1 1.619589235018e-1 5.026122553543e-1 4.670614990151e-2 2.078235092367e-2 1.203002651180e-2 3.764932964998e-2 4.482810533787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978599806265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904655569148e-1 5.154471553326e-1 4.341568560942e-1 7.231999168518e-1 4.341985207293e-1 5.154557670886e-1 1.886299854346e-1 5.086081176554e-1 4.854432764055e-2 3.479136225461e-2 5.699280940106e-3 3.183984243188e-2 4.756311689627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986702971032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790575035727e-1 5.182068711744e-1 4.433283506946e-1 7.469315172277e-1 4.387949104468e-1 5.059496938160e-1 1.782990060266e-1 5.122547949299e-1 4.720571629568e-2 3.055990627228e-2 2.933624762467e-3 3.552967669529e-2 4.765139911722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994344202290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853950782360e-1 5.155128102479e-1 4.478674036822e-1 7.324002268980e-1 4.495519798511e-1 4.954639399742e-1 1.877159228401e-1 5.110270769960e-1 4.513577760088e-2 3.231412474699e-2 4.485680917292e-3 3.644769222663e-2 5.102648807225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995059213221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807821583486e-1 5.186450894802e-1 4.413046364397e-1 7.488167501314e-1 4.572438066875e-1 5.010660958917e-1 1.787635619735e-1 5.038118787066e-1 4.546344495464e-2 3.300045043729e-2 2.765745178585e-3 3.405263953334e-2 4.934295545831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015660053734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891335624468e-1 5.186850900959e-1 4.511904607793e-1 7.461122217646e-1 4.786930993841e-1 5.075360275059e-1 1.765169697999e-1 4.862789267612e-1 4.659782768180e-2 3.306031200404e-2 6.902665948151e-3 2.708772624727e-2 4.786516331542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011231475385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978497151443e-1 5.083506905384e-1 4.449448568057e-1 7.598674570208e-1 4.583862269336e-1 5.039617099842e-1 1.774409996031e-1 4.977435949619e-1 4.726327182913e-2 3.282789181741e-2 4.720363427696e-3 2.949889886161e-2 4.837579845739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010351190592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009785440731e-1 5.117493036509e-1 4.521510013091e-1 7.573220077878e-1 4.521863502323e-1 4.961560061136e-1 1.686464614866e-1 5.108105398323e-1 4.759653831093e-2 2.632535584628e-2 4.381320253355e-3 3.441309230926e-2 4.763466938675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991728680678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.474613847367e-1 6.132012576682e-1 3.780718703744e-1 5.529038198220e-1 3.844238339781e-1 5.382641668171e-1 3.262284636938e-1 5.245170231191e-1 4.754178102618e-2 7.559234729012e-2 7.557164044549e-2 7.218084627606e-2 5.577024543057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939205909313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.643894230084e-1 5.736487570079e-1 4.558103744617e-1 6.108560490785e-1 4.636788260667e-1 5.014859283935e-1 1.810824165583e-1 4.968322891698e-1 4.598966186013e-2 3.533564599262e-2 2.669138312352e-2 3.561372482269e-2 4.779142976961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964328738416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.821408334702e-1 5.956253248591e-1 3.748012315136e-1 5.822017928531e-1 3.909861374184e-1 5.511630994256e-1 2.788911737325e-1 5.351902519340e-1 4.885030937829e-2 5.859724250806e-2 5.825683151623e-2 5.349478216070e-2 5.412972764585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961992676397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.695151087151e-1 6.031932242331e-1 3.919258050992e-1 5.496803025826e-1 3.708206858219e-1 5.506472506328e-1 2.977197068976e-1 5.489189208008e-1 4.922237121123e-2 5.807737182896e-2 6.354832670793e-2 5.655548615391e-2 5.216811571156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032124658262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020313748260e-1 5.029755850669e-1 4.784756841320e-1 7.714724511248e-1 4.551365453117e-1 4.693814917185e-1 1.858545885651e-1 5.028975904824e-1 4.708696418396e-2 2.574578382485e-2 7.472832607590e-3 3.402993218544e-2 4.956383423277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985638264546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913987890443e-1 5.149838033946e-1 4.540542174897e-1 7.503353014747e-1 4.565496823822e-1 4.905787500181e-1 1.690896001012e-1 4.932011828161e-1 4.643019680622e-2 3.295063425990e-2 2.577350503463e-3 3.667105663871e-2 4.681769961684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996479770975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830357404410e-1 5.151900233808e-1 4.538682267100e-1 7.592109424988e-1 4.361044854321e-1 4.959546068060e-1 1.779965289976e-1 5.100912460101e-1 4.696329539516e-2 3.332718745621e-2 2.602549794794e-3 3.450279637813e-2 4.763214167408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006836033675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915321439130e-1 5.132190476167e-1 4.577036577577e-1 7.357045695221e-1 4.670802838676e-1 5.057430367183e-1 1.875004322600e-1 4.828107468628e-1 4.941733524987e-2 3.411112658246e-2 6.265271508006e-3 2.969057914781e-2 4.605780266846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020248061904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964212070573e-1 5.086533610454e-1 4.562346683369e-1 7.736494594430e-1 4.797987523859e-1 5.035311238930e-1 1.775027594536e-1 4.642530906371e-1 4.977106151201e-2 3.311780267571e-2 5.735193067672e-3 2.652457403834e-2 4.505500835813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979823191964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957290920566e-1 5.845453807297e-1 3.805722452842e-1 5.804310530986e-1 3.929556851133e-1 5.510222149661e-1 2.917178721735e-1 5.226078680802e-1 5.033354086487e-2 6.073641508488e-2 6.419791117041e-2 5.268332546494e-2 5.229058787637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988271621085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789736837840e-1 5.190636156719e-1 4.538690044022e-1 7.402430051848e-1 4.365585104416e-1 5.059550583935e-1 1.810838015717e-1 5.050011533722e-1 4.820966336883e-2 3.674934327855e-2 2.534602240327e-3 3.441613887947e-2 4.561404049590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001266090101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742129883372e-1 5.195786624174e-1 4.477357097979e-1 7.549557411876e-1 4.427514139649e-1 5.001342322511e-1 1.836772574637e-1 5.125716524062e-1 4.652278191878e-2 3.348576253746e-2 2.696725215242e-3 3.478340133493e-2 4.815976126877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996156452772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729815470919e-1 5.209316065456e-1 4.368515496690e-1 7.524159607145e-1 4.476623006334e-1 5.132639766824e-1 1.779045097894e-1 5.072350972578e-1 4.736492472527e-2 3.589212184803e-2 1.802142464340e-3 3.384281766331e-2 4.800789768734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997724792567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921052072707e-1 5.120214729085e-1 4.526416279737e-1 7.686541919821e-1 4.473879966333e-1 5.006356750014e-1 1.684855133828e-1 4.940615239732e-1 4.802840500241e-2 3.458682339946e-2 1.838059644547e-3 3.142347599211e-2 4.585481940250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984993504412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839231887740e-1 5.198005551031e-1 4.527405174267e-1 7.324344002505e-1 4.396840163214e-1 5.011200249664e-1 1.742763890298e-1 5.141328000218e-1 4.604877806341e-2 3.562707573092e-2 3.008236183670e-3 3.437046448289e-2 4.782705805706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996628549961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716068032776e-1 5.187922590941e-1 4.448952044234e-1 7.688367912657e-1 4.368438716823e-1 5.078487527580e-1 1.799150881691e-1 5.064834715720e-1 4.824178372078e-2 3.244331208125e-2 2.074470989947e-3 3.215912886824e-2 4.648761205816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986725806142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753495919824e-1 5.234577720676e-1 4.445446130179e-1 7.310618013503e-1 4.470941951828e-1 5.176046651165e-1 1.727127354130e-1 5.040527336227e-1 4.839317679513e-2 3.825093078309e-2 2.197856975584e-3 3.613533157666e-2 4.587040225799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035353919733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888838844315e-1 5.038646965329e-1 4.547889054910e-1 8.074418594709e-1 4.454048259682e-1 4.723882350778e-1 1.871009454817e-1 5.129753008688e-1 4.462078107883e-2 2.759326549788e-2 5.141485483621e-3 3.541143332500e-2 4.973830102525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007549660288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862583821982e-1 5.154560789103e-1 4.535819656621e-1 7.341012239065e-1 4.404646215784e-1 4.939352744125e-1 1.906313384366e-1 5.278475258884e-1 4.738576258896e-2 2.768874442441e-2 5.157602355694e-3 3.611669040080e-2 4.892444952483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997904343520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.660952933011e-1 5.235436793102e-1 4.354075294093e-1 7.511259375586e-1 4.372992081351e-1 5.171740499451e-1 1.876344072796e-1 5.143279763826e-1 4.805725129824e-2 3.294634814918e-2 2.044038783778e-3 3.407438645069e-2 4.817423751676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987375095660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756249742651e-1 5.219919280871e-1 4.486503708419e-1 7.318405711401e-1 4.427099179921e-1 5.052180283335e-1 1.820516267927e-1 5.086853948777e-1 4.741767263040e-2 3.466855282395e-2 2.859776109316e-3 3.845015451127e-2 4.720612725440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038917144314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929197792692e-1 5.024672494100e-1 4.729129375757e-1 8.028782676992e-1 4.429330995333e-1 4.583633793706e-1 1.881875569462e-1 5.180868186872e-1 4.529140591325e-2 2.457592965680e-2 6.190671520098e-3 3.523540633974e-2 4.887464239287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982442236833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867207079362e-1 5.174206215246e-1 4.512254910716e-1 7.416706931172e-1 4.425869839922e-1 5.038167825253e-1 1.713203460705e-1 5.025544770903e-1 4.776520990977e-2 3.592700085401e-2 2.885829272085e-3 3.211823386964e-2 4.642985959985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990220879212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840544110160e-1 5.167942279451e-1 4.385980246048e-1 7.538170006028e-1 4.470389654312e-1 5.079523959298e-1 1.747699270993e-1 5.056605731120e-1 4.768822486470e-2 3.215142373097e-2 2.466348695132e-3 3.194104023712e-2 4.728831594339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987593789062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692423880215e-1 5.250144809253e-1 4.481466741667e-1 7.381318136382e-1 4.398563185103e-1 5.021955123408e-1 1.781429200485e-1 5.170524967732e-1 4.649339803069e-2 3.228491468857e-2 1.957925067334e-3 4.110195839489e-2 4.797298845657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035817284415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947457139460e-1 5.002354688273e-1 4.567739280297e-1 8.116841297150e-1 4.548966570919e-1 4.781526207722e-1 1.771148387906e-1 5.001478921348e-1 4.626301625796e-2 2.999385404596e-2 4.551502036027e-3 3.369952303629e-2 4.755813973108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995802283504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674885322785e-1 5.226613711578e-1 4.436353370221e-1 7.464054836968e-1 4.425414317823e-1 5.141573153354e-1 1.863592227163e-1 5.092436517440e-1 4.777698417415e-2 3.316793521804e-2 2.991306034708e-3 3.250226172872e-2 4.687145061496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993412480028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741649721348e-1 5.189122056549e-1 4.402959153833e-1 7.617533195094e-1 4.339035938868e-1 5.055984060273e-1 1.801547823908e-1 5.170375983222e-1 4.715293969316e-2 3.133102821839e-2 2.045040345211e-3 3.301867054735e-2 4.804400791442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991139445932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795446992037e-1 5.197048571939e-1 4.453696326294e-1 7.361494817472e-1 4.412225919391e-1 5.123150431546e-1 1.733703041924e-1 5.127577224099e-1 4.811978887154e-2 3.593934955417e-2 1.738522146821e-3 3.762296411831e-2 4.728448877073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015299506406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998688696282e-1 5.083496961402e-1 4.726033406617e-1 7.649125229201e-1 4.495087270905e-1 4.709314507689e-1 1.729064804146e-1 5.144856770524e-1 4.567271236678e-2 2.678640779707e-2 5.424039655345e-3 3.451555222623e-2 4.933402968431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995991683145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717351042114e-1 5.217813353540e-1 4.415747589600e-1 7.422551535496e-1 4.365619035373e-1 5.147860691328e-1 1.874185277530e-1 5.122158939699e-1 4.943951572053e-2 3.520066296005e-2 3.121588438670e-3 3.310496533539e-2 4.679620422193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988817053945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646809338692e-1 5.251512066291e-1 4.273739246966e-1 7.371694792775e-1 4.303937632403e-1 5.214226277103e-1 1.858572546392e-1 5.293548940722e-1 4.712411025752e-2 3.358236485093e-2 2.013952811420e-3 3.536370195108e-2 4.932883994018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989440922374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732874032131e-1 5.223154339506e-1 4.410982809598e-1 7.432176688440e-1 4.349117857215e-1 5.135413504338e-1 1.813727176285e-1 5.139399332255e-1 4.857723164533e-2 3.425532348576e-2 2.507396700689e-3 3.346935482053e-2 4.694704174534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988802504232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681936088266e-1 5.244967160280e-1 4.361823738211e-1 7.263424632809e-1 4.426257371688e-1 5.215758226879e-1 1.929207775975e-1 5.079737337469e-1 4.967237896915e-2 3.735728009600e-2 2.130692397529e-3 3.317379027872e-2 4.615712933335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993772841712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953545532294e-1 5.119657221737e-1 4.449143439022e-1 7.462650842291e-1 4.358932208725e-1 4.876623850579e-1 1.817042032545e-1 5.230411159295e-1 4.578575478368e-2 3.234352065464e-2 4.957217679686e-3 3.464770281613e-2 4.923801712967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995474943538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725709243728e-1 5.224322120047e-1 4.440338543766e-1 7.374640902206e-1 4.378577131969e-1 5.148791824808e-1 1.856097154536e-1 5.126417971567e-1 4.803982867833e-2 3.511870258245e-2 2.844166051866e-3 3.513377140130e-2 4.684898556087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991222373997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735166633316e-1 5.209518433887e-1 4.333163385501e-1 7.516462419623e-1 4.409054832325e-1 5.219348344127e-1 1.775722962525e-1 5.067917570476e-1 4.933014344140e-2 3.513135400153e-2 1.861495951042e-3 3.209532482477e-2 4.616859760047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001973789267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893657477408e-1 5.135835499207e-1 4.477289710981e-1 7.702031618954e-1 4.506167162195e-1 4.995379595167e-1 1.694178335395e-1 4.967566069231e-1 4.715225289756e-2 3.610013858888e-2 2.196696849430e-3 3.253473490836e-2 4.677941916861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993435477637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866023532181e-1 5.148976686339e-1 4.523432430304e-1 7.509486770536e-1 4.499776777237e-1 4.949697261550e-1 1.750044597838e-1 5.035474282168e-1 4.675781462554e-2 3.192466136132e-2 2.967580015230e-3 3.634293459938e-2 4.715125321988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995862795896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740870341977e-1 5.195526678522e-1 4.555970590035e-1 7.554663983877e-1 4.422731006150e-1 5.018685729499e-1 1.812288678383e-1 5.009278601702e-1 4.818787579750e-2 3.389050183092e-2 3.175056486338e-3 3.378748960810e-2 4.582031115899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005856804054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987016844884e-1 5.086110345843e-1 4.359464179815e-1 7.485221584784e-1 4.588032169943e-1 5.174690857063e-1 1.839377149499e-1 4.913327996872e-1 4.831573959254e-2 3.430402904725e-2 5.197972121018e-3 2.763160329772e-2 4.708334712561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973058672452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900188338268e-1 5.886009021349e-1 3.950897438088e-1 5.721649872423e-1 3.911264133982e-1 5.435914203705e-1 2.929552171920e-1 5.226094410357e-1 4.986129124596e-2 5.720060451607e-2 6.302693479956e-2 5.432095421688e-2 5.249192866432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017745930803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834900421110e-1 5.173276275060e-1 4.747382210076e-1 7.635264891331e-1 4.468058498721e-1 4.740493659193e-1 1.766152890410e-1 5.157625342996e-1 4.655110745188e-2 2.655152601590e-2 4.612675998081e-3 3.895693985775e-2 4.875826258997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013824459169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956502778591e-1 5.087540525835e-1 4.663112237989e-1 7.580152858616e-1 4.402655905023e-1 4.763953050037e-1 1.816199811571e-1 5.219006612076e-1 4.637685705953e-2 2.667308439083e-2 4.514934215936e-3 3.805196739070e-2 4.929523813849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970763277231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976071951395e-1 5.852660871329e-1 3.887024938179e-1 5.847604527043e-1 3.986313474459e-1 5.425604090760e-1 2.860604388948e-1 5.124387067638e-1 4.994620921936e-2 5.896233066502e-2 5.981258515133e-2 5.278324750971e-2 5.323177371059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010524390222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001287426895e-1 5.068165885464e-1 4.408314760199e-1 7.562210812353e-1 4.757007265943e-1 5.094103817098e-1 1.850959009000e-1 4.760523609991e-1 4.734967939155e-2 3.294814670291e-2 5.512303288878e-3 2.766318921658e-2 4.679381292746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022335296353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102522298470e-1 5.000811443647e-1 4.727748858474e-1 7.790002416416e-1 4.710971968512e-1 4.906993341809e-1 1.756330276264e-1 4.640357638721e-1 4.855946526220e-2 3.288043427621e-2 6.109598265011e-3 2.744360663696e-2 4.376836768132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993918499699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791334534500e-1 5.197664973639e-1 4.452855240009e-1 7.575410635131e-1 4.544458260391e-1 5.030784342763e-1 1.736119481856e-1 4.973527009692e-1 4.663688304344e-2 3.426837777439e-2 2.241038709191e-3 3.277138762617e-2 4.778536474810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992142284010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747637140370e-1 5.200252155424e-1 4.401146695591e-1 7.492893428851e-1 4.453245367222e-1 5.085402124248e-1 1.814679349233e-1 5.078260707693e-1 4.641666882665e-2 3.367722543417e-2 3.066396970329e-3 3.296252478838e-2 4.866777112676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009931458462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918904839308e-1 5.149188513561e-1 4.674739327841e-1 7.537233475359e-1 4.551066504252e-1 5.031055925202e-1 1.746344819976e-1 4.872130169802e-1 4.868887282085e-2 3.395993562326e-2 5.075557342421e-3 2.793578229749e-2 4.620495284751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.902267446873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.459409853435e-1 5.769313323219e-1 4.270859331240e-1 5.737189774646e-1 4.067391374221e-1 5.493013696639e-1 2.080760254906e-1 5.055512042802e-1 5.228348872403e-2 3.949801330888e-2 2.482597157020e-2 4.365970182762e-2 4.865530633102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984670709091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.046096958536e-1 5.766042025677e-1 3.864721774210e-1 5.925100682148e-1 4.182958612732e-1 5.187966871132e-1 2.899686203626e-1 5.285309227719e-1 5.694236483283e-2 5.387798561847e-2 5.416654693911e-2 5.546260686507e-2 4.843296925723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001340570412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.751348862181e-1 5.952824488655e-1 3.817650942168e-1 5.605974518621e-1 3.863788668546e-1 5.238355029535e-1 3.115957038966e-1 5.679794322443e-1 5.568650358589e-2 5.525792944370e-2 6.940674275298e-2 6.962318124926e-2 4.879682626909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014658142850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804741995806e-1 5.157698600945e-1 4.646214292535e-1 7.423896583003e-1 4.410462685254e-1 5.084798982851e-1 1.897561826237e-1 5.049660918412e-1 4.848552008366e-2 3.581925301197e-2 5.366419915528e-3 3.065785365484e-2 4.682550767933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.895866821005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044445611493e-1 5.943884842026e-1 4.225634917019e-1 5.242712092766e-1 3.845227649519e-1 5.454711003328e-1 2.547967300879e-1 5.246937903942e-1 5.234739161347e-2 4.436426611237e-2 3.675176018111e-2 5.592445152024e-2 5.132681948020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966604635610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856547646370e-1 6.304816572571e-1 3.917284459204e-1 5.637107548764e-1 4.974084973102e-1 5.751742935545e-1 1.989879542056e-1 4.765639429572e-1 4.981411522599e-2 6.171225888451e-2 5.026736942373e-2 3.492517190278e-2 5.017540945496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023332733353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824534035220e-1 5.057649892257e-1 4.438335260551e-1 8.009370094004e-1 4.439113524604e-1 4.757830900050e-1 1.921170506669e-1 5.145609391636e-1 4.427826445099e-2 2.601861406720e-2 4.030811998397e-3 3.772147221588e-2 5.192221012176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986009170392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731549928983e-1 5.229869859835e-1 4.435798486300e-1 7.325467253299e-1 4.382861904923e-1 5.145928307235e-1 1.805269401910e-1 5.111374978773e-1 4.865627169897e-2 3.395230646067e-2 1.973091021286e-3 3.803516935379e-2 4.658031973101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920545488291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.138683228736e-1 5.880857940260e-1 4.067900205889e-1 5.522799073312e-1 4.244283907502e-1 5.449140936705e-1 2.459558270474e-1 5.135036019850e-1 4.614536142826e-2 4.985465583025e-2 4.593038133124e-2 3.997009690269e-2 4.881903452628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980507797848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.746768208387e-1 5.998539517978e-1 3.956103444524e-1 5.836433551177e-1 3.874909045853e-1 5.362471845305e-1 2.994832635528e-1 5.084902352657e-1 5.225788041159e-2 6.363921095406e-2 6.661173238358e-2 5.946997161214e-2 5.303294234583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024549994500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059313604443e-1 5.041110122762e-1 4.947184428301e-1 7.818741499831e-1 4.494643131684e-1 4.472292882528e-1 1.727356170973e-1 5.103958524579e-1 4.442291010470e-2 2.455672211550e-2 6.449569859060e-3 3.445446062490e-2 4.820629528567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985700324797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807978146616e-1 5.205262621567e-1 4.508313169346e-1 7.361896526434e-1 4.345816496178e-1 5.032674885155e-1 1.789293673254e-1 5.143095427182e-1 4.738516517592e-2 3.422453037976e-2 2.540154893149e-3 3.467941023827e-2 4.743796953700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949512022650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.801600301245e-1 6.007515818566e-1 3.840485516077e-1 5.586241672300e-1 3.890733864070e-1 5.512542778110e-1 2.812351808038e-1 5.322657768231e-1 4.919790218498e-2 5.718527746435e-2 6.088670715868e-2 5.386563886009e-2 5.096354431791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027022138124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983561292120e-1 5.090286718054e-1 4.406312034616e-1 7.696232193440e-1 4.885914393240e-1 5.182712752405e-1 1.762817672450e-1 4.606592249549e-1 4.974951373582e-2 3.202752026365e-2 8.805874116517e-3 2.852099452372e-2 4.647530489716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988262518100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697293595732e-1 5.237588535442e-1 4.466858433099e-1 7.253525467969e-1 4.367018789742e-1 5.146554250031e-1 1.941496753951e-1 5.085099620254e-1 4.891342714736e-2 3.713154050866e-2 2.878347468518e-3 3.368870460189e-2 4.610695375136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990729429988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655904825842e-1 5.225080116635e-1 4.343619662838e-1 7.565235528965e-1 4.374104722619e-1 5.171629455475e-1 1.847169270069e-1 5.076192235183e-1 4.850940490192e-2 3.452426558836e-2 2.235771176174e-3 3.330573700293e-2 4.626066955565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047388742308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066084558707e-1 5.054474516106e-1 4.769888795909e-1 7.936326290132e-1 4.981897923870e-1 4.921575968068e-1 1.625815774848e-1 4.484005408072e-1 4.993765774437e-2 3.116604099364e-2 8.915194399824e-3 2.758945459543e-2 4.577347100376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937198213492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929121365118e-1 5.913520312081e-1 4.027365675920e-1 5.456585595828e-1 3.921497270205e-1 5.334895387164e-1 2.840840650316e-1 5.303554898174e-1 4.738170430560e-2 5.513948456405e-2 5.611253215888e-2 5.338249933007e-2 5.244387765262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023322563269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022151088465e-1 5.048439757844e-1 4.680125989693e-1 7.787525415330e-1 4.597943709984e-1 4.706226030549e-1 1.719724644995e-1 5.035302912674e-1 4.557919347762e-2 2.823111955218e-2 4.768177159027e-3 3.608124418122e-2 4.891887394616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018686349438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968540328075e-1 5.087833278719e-1 4.625125742942e-1 7.567240742728e-1 4.473588169997e-1 5.016013979878e-1 1.803197414383e-1 5.006404485973e-1 4.733184544686e-2 3.484522561764e-2 4.791790799364e-3 2.929656610420e-2 4.762650720028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009954529732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954668171478e-1 5.083891047723e-1 4.592098457318e-1 7.685502068631e-1 4.466326631784e-1 4.975657164969e-1 1.756175307887e-1 4.949612635249e-1 4.817695346329e-2 3.298887668492e-2 5.791929301448e-3 2.975365204159e-2 4.684996973710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954439906895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933340736332e-1 5.902206753084e-1 3.989147188196e-1 5.523906632352e-1 3.979888577238e-1 5.213671780067e-1 2.811927985523e-1 5.542801726019e-1 5.146597891600e-2 4.478803065602e-2 6.227720551349e-2 5.876287085585e-2 4.745668307271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997002360150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.672220361999e-1 5.981941900587e-1 3.757861219514e-1 5.709644742823e-1 3.952885906505e-1 5.221788476697e-1 3.104975885697e-1 5.572858160103e-1 5.810451929626e-2 6.201310291589e-2 6.387192270558e-2 6.504453145996e-2 5.055061838015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009723177104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979032576924e-1 5.089829181932e-1 4.619727303790e-1 7.597932929649e-1 4.530839749689e-1 5.016020520764e-1 1.786406738129e-1 4.868265042968e-1 4.753862588585e-2 3.356294688510e-2 5.758253176305e-3 2.758850196720e-2 4.646944480492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007148187257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854364244545e-1 5.168524162190e-1 4.788587727572e-1 7.362855741523e-1 4.425717050426e-1 4.676861479032e-1 1.882584312786e-1 5.268705222748e-1 4.558984058965e-2 2.557155169965e-2 5.997200535163e-3 3.726402466623e-2 4.990557568425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998759371140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642670228000e-1 5.262206920407e-1 4.450672062708e-1 7.521984724300e-1 4.511139731293e-1 5.068468455699e-1 1.819479963968e-1 5.032403654139e-1 4.771563499366e-2 3.440083957522e-2 2.368210662701e-3 3.536235640456e-2 4.800975545278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989651933287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716760842760e-1 5.233295827271e-1 4.388777418816e-1 7.447104542445e-1 4.478093071053e-1 5.074260113969e-1 1.821220066470e-1 5.079438769753e-1 4.627128739719e-2 3.329550377816e-2 3.156791700953e-3 3.470047965250e-2 4.833280550475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999818565348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736630076213e-1 5.174643976517e-1 4.380229797355e-1 7.619335844286e-1 4.460292649512e-1 5.094727771631e-1 1.847335997649e-1 5.079443243365e-1 4.697160024352e-2 2.920923766267e-2 3.081572945261e-3 3.340899729412e-2 4.788322154949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994209462566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712070533382e-1 5.224383705816e-1 4.445491630474e-1 7.455164105897e-1 4.408401939601e-1 5.104484583269e-1 1.831285328509e-1 5.104529917248e-1 4.796789492796e-2 3.375305706676e-2 2.535626495817e-3 3.406308500960e-2 4.730862464657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991259040084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668124536947e-1 5.249421436137e-1 4.413007306200e-1 7.398901811197e-1 4.311673595322e-1 5.123078822207e-1 1.882410353290e-1 5.199518897615e-1 4.839241209922e-2 3.349485824755e-2 2.968195600400e-3 3.413030646132e-2 4.765959178372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985224938436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788281270378e-1 5.197373013827e-1 4.418121075432e-1 7.478386948927e-1 4.343259053728e-1 5.095179246163e-1 1.735052627084e-1 5.158284546327e-1 4.728934193969e-2 3.317716470454e-2 2.123039255687e-3 3.366935758026e-2 4.757225676959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989745761533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792149526598e-1 5.205289980679e-1 4.494803833988e-1 7.445521349037e-1 4.442738751920e-1 5.078415677010e-1 1.723466148663e-1 5.071613853516e-1 4.734235675908e-2 3.453096930337e-2 2.186395143893e-3 3.285621431231e-2 4.742991387284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010524578393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861072523297e-1 5.118074969190e-1 4.547674480790e-1 7.699945204743e-1 4.457947010192e-1 5.022505311802e-1 1.791538903307e-1 4.953410463941e-1 5.032090747229e-2 3.459374412081e-2 3.080094788066e-3 3.073658079393e-2 4.657636449123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989021927484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751923532113e-1 5.208928797482e-1 4.390772788386e-1 7.488606944865e-1 4.406260193949e-1 5.176115080397e-1 1.774162349415e-1 5.032151333266e-1 4.903377688701e-2 3.712850514986e-2 1.625747973211e-3 3.249669610825e-2 4.584509937855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011367133290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873807635023e-1 5.114440530471e-1 4.586756212663e-1 7.457551160884e-1 4.570906438801e-1 5.077891608528e-1 1.946694386966e-1 4.849839960092e-1 4.823502914847e-2 3.287983121132e-2 6.281336733352e-3 2.935107015639e-2 4.683107269797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003681337001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.424609213347e-1 5.647884232918e-1 4.191959968087e-1 6.393185183414e-1 3.869950432539e-1 4.668213811083e-1 2.597645319862e-1 5.507820678991e-1 5.575074328070e-2 5.485777768567e-2 5.793663087642e-2 5.466813001908e-2 5.034117111514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010804136629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899578600573e-1 5.136233023619e-1 4.313133043008e-1 7.489161228088e-1 4.425981069780e-1 5.235472264553e-1 1.889076487816e-1 5.008982815136e-1 4.969487464214e-2 3.763504827440e-2 5.774083800625e-3 3.099870126941e-2 4.693957538513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932933506211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630267084216e-1 5.609445370121e-1 4.589264246943e-1 5.917193590620e-1 4.138690237259e-1 5.113735131316e-1 1.925815322415e-1 5.471100059636e-1 5.054831800702e-2 2.936680274306e-2 2.325149715379e-2 4.359744608750e-2 4.661833796710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045308448181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.654137107967e-1 6.005952135254e-1 3.769674237427e-1 5.775940651092e-1 3.781881561514e-1 5.328279326306e-1 3.312700254441e-1 5.305477400624e-1 5.883624997144e-2 7.775214646699e-2 8.102909716007e-2 7.888818613819e-2 5.539850098177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011953011269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827015473552e-1 5.329814814496e-1 4.552642142818e-1 7.154934052602e-1 5.150749873232e-1 5.113871452187e-1 1.826946341895e-1 4.561329523986e-1 4.670920064954e-2 3.372946916374e-2 1.004977201841e-2 2.372550437333e-2 4.600869758690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987369689310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640694417184e-1 5.263875510674e-1 4.384725785097e-1 7.416072615322e-1 4.280198568563e-1 5.148298518335e-1 1.831712341570e-1 5.265393587974e-1 4.744255610114e-2 3.084223717943e-2 2.002270385316e-3 3.493816924062e-2 4.904732193116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977388154082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915284491323e-1 5.176124717193e-1 4.455259358762e-1 7.258308579702e-1 4.329861621980e-1 5.048226213091e-1 1.783896758949e-1 5.133770758053e-1 4.684920094595e-2 3.348615365872e-2 4.961505352044e-3 3.439686769436e-2 4.762117652525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996588219287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859622187375e-1 5.146435488836e-1 4.400311901181e-1 7.458116739254e-1 4.360270930006e-1 5.031477141667e-1 1.864388775610e-1 5.175295889325e-1 4.575704777143e-2 3.024800582060e-2 4.530672915950e-3 3.644690118240e-2 5.001368627089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992739621083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727157477170e-1 5.218558119429e-1 4.450310564509e-1 7.405757623948e-1 4.375488722662e-1 5.089824056533e-1 1.860354749945e-1 5.127150741838e-1 4.765454907463e-2 3.381087437435e-2 3.513633167463e-3 3.501281784819e-2 4.728754101474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991467515964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733609476221e-1 5.195235678419e-1 4.322492989595e-1 7.604993994930e-1 4.336381841976e-1 5.137638068585e-1 1.791040390368e-1 5.168881297594e-1 4.721479363882e-2 3.243713692296e-2 1.922811721179e-3 3.308466699677e-2 4.778073291535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994036814491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674024336350e-1 5.233806548843e-1 4.364614249935e-1 7.487034881813e-1 4.365214137761e-1 5.220531145967e-1 1.843393306031e-1 5.114860895038e-1 4.838113017251e-2 3.356492986137e-2 2.280635861217e-3 3.279616123230e-2 4.666600718964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986418316680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699194302273e-1 5.240087890597e-1 4.300099851747e-1 7.210856967080e-1 4.350050402301e-1 5.250761519552e-1 1.975974997505e-1 5.146651195259e-1 4.848034909246e-2 3.559682039987e-2 4.046346114449e-3 3.433314456846e-2 4.659394387392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007286601905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829052200634e-1 5.175645078994e-1 4.495579132211e-1 7.511175235714e-1 4.359691067401e-1 4.909650049240e-1 1.862157067441e-1 5.241591551865e-1 4.624202326603e-2 3.027057299120e-2 7.667040008863e-3 3.624002164446e-2 4.841280564431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992512386869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869699863828e-1 5.207213920670e-1 4.200724598875e-1 7.296732815512e-1 4.382076541556e-1 5.335149512127e-1 1.852115664430e-1 5.047487777657e-1 4.819366946846e-2 4.018441579492e-2 8.008643448732e-3 3.026548642639e-2 4.674010226452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983551579585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816152191189e-1 5.225569089537e-1 4.344061019122e-1 7.115311220168e-1 4.299068916258e-1 5.193721242223e-1 1.873105049713e-1 5.234600281942e-1 4.767392308379e-2 3.446535843250e-2 5.884349817407e-3 3.716749532381e-2 4.820155191253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995316332870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836146102389e-1 5.198272628495e-1 4.385232028436e-1 7.328169992036e-1 4.250520871946e-1 5.158793955987e-1 1.915093804284e-1 5.166394817677e-1 4.829026110909e-2 3.108510900937e-2 6.963670884474e-3 3.785324391854e-2 4.726162782313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935363400166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594426811431e-1 5.577795316928e-1 4.184096076751e-1 6.495252631294e-1 4.332376652541e-1 5.312407511346e-1 1.737828465051e-1 5.258637779607e-1 4.675983993022e-2 3.975328264976e-2 1.470101741608e-2 3.541369735672e-2 4.945343831802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002933511914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774359638985e-1 5.154594879784e-1 4.436556812384e-1 7.785772965793e-1 4.363125660899e-1 5.049955819286e-1 1.793229412013e-1 5.063240822216e-1 4.793550339676e-2 3.392256108382e-2 2.372803107002e-3 2.958138063999e-2 4.703766255020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941234468820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.451273984189e-1 5.597084700576e-1 4.161999523492e-1 6.610687091346e-1 4.091603394572e-1 5.266109659913e-1 1.956684846471e-1 5.408232845364e-1 4.807385466048e-2 3.763983225449e-2 1.529042799211e-2 3.788587303867e-2 4.797687628243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973738273296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.385196574252e-1 5.663442525031e-1 4.396791778843e-1 6.708756055109e-1 4.099127934828e-1 5.184478603159e-1 1.980132687739e-1 5.418344146376e-1 4.869854636059e-2 3.516236399655e-2 1.585427565795e-2 4.177727602272e-2 4.861878072435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024445331629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780302690130e-1 5.210575003465e-1 4.707576833322e-1 7.625205611069e-1 4.437074635542e-1 4.773256520480e-1 1.906502580082e-1 5.147048763103e-1 4.660481780400e-2 2.869943384572e-2 9.598059291031e-3 3.309236607483e-2 4.769639089463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005693438572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748430362980e-1 5.175253627254e-1 4.387993607165e-1 7.702315779722e-1 4.389305921580e-1 5.123630212460e-1 1.813427866485e-1 5.076817263062e-1 4.873209388844e-2 3.592430920679e-2 2.146976953782e-3 3.015905897509e-2 4.701353547660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987408162083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706023671921e-1 5.237669742906e-1 4.343133469894e-1 7.391809415336e-1 4.405489386154e-1 5.203595165354e-1 1.782019980260e-1 5.124831054505e-1 4.798864047801e-2 3.419227880377e-2 2.177472828774e-3 3.693239847132e-2 4.666018286803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976142485630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721308954684e-1 5.267338644238e-1 4.290061770138e-1 7.059189006799e-1 4.396497034514e-1 5.247881599511e-1 1.903683742249e-1 5.147549304832e-1 4.845251412216e-2 3.618469977810e-2 4.256985030002e-3 3.702267881795e-2 4.687460218546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995375639484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810774189088e-1 5.168878055758e-1 4.486830148737e-1 7.585040371793e-1 4.396942063731e-1 5.010170609738e-1 1.839753531319e-1 5.036384261435e-1 4.748381404956e-2 3.384551670774e-2 3.436421468259e-3 3.077459951829e-2 4.635796458069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955369337650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.503909117137e-1 5.565170796578e-1 3.962931779379e-1 6.650688444594e-1 4.352579889319e-1 5.500654069648e-1 1.919097839369e-1 5.228564122485e-1 4.740863729131e-2 4.145368099295e-2 1.475625277820e-2 3.378767872688e-2 4.960348200969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949051243298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.449137472419e-1 5.627207482875e-1 4.166659507857e-1 6.545666788943e-1 4.168321271096e-1 5.365990675039e-1 1.918682374756e-1 5.368373448918e-1 4.896754833721e-2 3.653117687991e-2 1.574616342930e-2 3.877254236297e-2 4.802991009815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976474923492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684674723329e-1 5.400912877627e-1 4.300790798430e-1 6.945885322914e-1 4.168107416022e-1 5.159865835514e-1 1.904251413860e-1 5.399345155643e-1 4.739053911829e-2 3.376578990290e-2 1.223005683587e-2 3.779842602353e-2 4.890675727729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978076043928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682787911108e-1 5.323121343774e-1 4.167311463083e-1 7.011558677028e-1 4.329525614306e-1 5.365686321346e-1 1.955865218385e-1 5.183069677932e-1 4.881979873442e-2 3.924880410421e-2 8.775367810515e-3 3.173648717497e-2 4.760296340801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994628596709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774248162820e-1 5.171347767248e-1 4.327948800102e-1 7.660392355917e-1 4.451121409112e-1 5.112103582212e-1 1.774089718651e-1 5.077868556909e-1 4.712318722086e-2 3.059649587229e-2 2.098982371422e-3 3.227449592746e-2 4.762340001997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980618913228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865417716064e-1 5.243097395475e-1 4.344494041120e-1 7.152192377265e-1 4.235452847989e-1 5.136578693784e-1 1.880534902252e-1 5.211748744800e-1 4.766715933858e-2 3.108365141276e-2 1.053148825743e-2 3.743058460211e-2 4.695435774216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992616335990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830399764057e-1 5.220617953833e-1 4.451685703161e-1 7.255081693072e-1 4.318374592665e-1 5.053138753167e-1 1.863293526271e-1 5.223374396194e-1 4.742628676905e-2 3.156777163703e-2 6.610521886624e-3 3.705279779796e-2 4.836231965733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995989526782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.623307967651e-1 5.253688507598e-1 4.333752991804e-1 7.455617223694e-1 4.461432683867e-1 5.163839183633e-1 1.912554491435e-1 5.094576942790e-1 4.696797139423e-2 3.443261528969e-2 2.609718172168e-3 3.381076133395e-2 4.829146134486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994799290329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.176353141963e-1 5.718781295064e-1 4.143868476089e-1 6.169706629508e-1 3.942525193618e-1 4.822749501055e-1 2.716173541248e-1 5.485637752229e-1 5.517990105941e-2 5.230552391578e-2 6.029190335710e-2 6.106001358835e-2 4.838239533100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007679357865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963918327793e-1 5.116816716884e-1 4.584816965370e-1 7.522964666646e-1 4.673278315265e-1 5.055161340848e-1 1.753614813690e-1 4.794329352389e-1 4.865714355586e-2 3.311917941612e-2 5.279343466999e-3 2.805486008637e-2 4.607878145115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997836083766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755540601419e-1 5.190561561217e-1 4.463553191803e-1 7.576201211338e-1 4.369638588506e-1 5.063596910127e-1 1.779885251544e-1 5.144358545607e-1 4.730063075267e-2 3.341176967174e-2 1.774124038937e-3 3.277078489744e-2 4.824518824931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996846940088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795115989169e-1 5.170949965824e-1 4.489773938256e-1 7.562507148068e-1 4.420146090817e-1 5.107138707779e-1 1.732411325775e-1 5.024645879169e-1 4.932020298085e-2 3.679276378392e-2 1.915095029104e-3 3.292469676020e-2 4.562527704809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002193359980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751946118080e-1 5.182797437245e-1 4.454132457351e-1 7.603843138084e-1 4.474808432125e-1 5.116512538389e-1 1.826333186691e-1 4.961762095312e-1 4.990501391191e-2 3.402809158214e-2 3.126142494541e-3 3.194135900034e-2 4.597921266365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007056352917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010018207206e-1 5.078413723116e-1 4.682210636730e-1 7.529597960571e-1 4.541166377236e-1 5.037326442436e-1 1.713652553183e-1 4.845295737837e-1 4.966598303806e-2 3.589140105168e-2 4.282448813225e-3 2.872595821051e-2 4.472239797159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009467029377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852027255566e-1 5.132075702534e-1 4.509257661782e-1 7.738140517978e-1 4.465619744634e-1 5.091344568237e-1 1.716263239109e-1 4.948240334401e-1 4.975023218655e-2 3.566330547305e-2 1.625835674652e-3 3.224714039822e-2 4.488361322059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991598866414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807488724055e-1 5.181725740380e-1 4.442520109139e-1 7.528746361355e-1 4.409322600841e-1 5.078922130677e-1 1.756224487955e-1 5.079798608388e-1 4.824719131702e-2 3.294856285811e-2 2.790558012590e-3 3.233449823620e-2 4.680317971132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007270211114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830023009060e-1 5.207037079004e-1 4.399910697354e-1 7.326077847555e-1 4.558322309483e-1 5.131373143990e-1 1.924629276889e-1 4.998143902803e-1 4.747967788764e-2 3.217504777072e-2 9.443250503534e-3 3.342376757550e-2 4.719674076327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991619300807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739778745344e-1 5.188706465414e-1 4.313699937266e-1 7.435541111859e-1 4.393802773166e-1 5.165447681659e-1 1.880164354031e-1 5.161662399755e-1 4.680203185840e-2 3.138790436292e-2 2.729399816946e-3 3.452795064243e-2 4.829166727698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987562949639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703947622106e-1 5.255205959250e-1 4.372388565165e-1 7.285969226416e-1 4.435797081001e-1 5.185355251535e-1 1.812619955798e-1 5.150574399180e-1 4.806444696657e-2 3.529301160964e-2 2.186779302933e-3 3.365988072774e-2 4.817302498679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989067343568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746016911489e-1 5.201218430176e-1 4.403734992396e-1 7.517754814286e-1 4.366378702140e-1 5.090302776732e-1 1.798733892255e-1 5.143961612050e-1 4.743079085825e-2 3.221761838697e-2 2.053841700951e-3 3.325535491827e-2 4.729952455076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901756236183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.095487260882e-1 5.938248075233e-1 4.180759700837e-1 5.589976610985e-1 3.970049032446e-1 5.391642258140e-1 2.288830194926e-1 5.420124342381e-1 4.830314184994e-2 4.078966108707e-2 3.319546413910e-2 4.426538489497e-2 4.769083662887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.897937698969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.636885010445e-1 6.162522830795e-1 3.722739341281e-1 5.476299609419e-1 4.026739182414e-1 5.594910431876e-1 2.548273041904e-1 5.401203291110e-1 4.719488121588e-2 5.405145497804e-2 4.296652477039e-2 4.567390811750e-2 5.109365596287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012412797877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909670416969e-1 5.105583676718e-1 4.460191081544e-1 7.675438230796e-1 4.456388708736e-1 4.941622638099e-1 1.759338983249e-1 5.169132573959e-1 4.672206996434e-2 3.033740842123e-2 3.509628914514e-3 3.438773001956e-2 4.971932955047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987250616427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775149045406e-1 5.195574047937e-1 4.410637710257e-1 7.502318907299e-1 4.405404871923e-1 5.123594790048e-1 1.762802688590e-1 5.058169974298e-1 4.960440461028e-2 3.363008470980e-2 2.181474382911e-3 3.225648151165e-2 4.621296763719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995679633686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752090313084e-1 5.193229032819e-1 4.373137662385e-1 7.615874775550e-1 4.445948901433e-1 5.029304473735e-1 1.810946029396e-1 5.128688529620e-1 4.649886547245e-2 2.777087001624e-2 2.138628316582e-3 3.565735774065e-2 4.869194033788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006739694119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856124321951e-1 5.126783990744e-1 4.439993196631e-1 7.649028958588e-1 4.503906597522e-1 5.138267546240e-1 1.795268415759e-1 4.926865950088e-1 4.896599311047e-2 3.250534358059e-2 3.525012573818e-3 3.166850508247e-2 4.645094201944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984884363494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794816677569e-1 5.219176703366e-1 4.409545769056e-1 7.334451734530e-1 4.419425323603e-1 5.164249594785e-1 1.750694740477e-1 5.101902150337e-1 4.862742107154e-2 3.468728609068e-2 2.057295217831e-3 3.352051014278e-2 4.656558159923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997007220797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837642939258e-1 5.163041001662e-1 4.494069341490e-1 7.520443321235e-1 4.492039185173e-1 5.049417463011e-1 1.777208055169e-1 5.014455441168e-1 4.952734155344e-2 3.236340571693e-2 3.055289994112e-3 3.017216125568e-2 4.705734745968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901455922250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.513471140324e-1 6.211798012011e-1 3.885645826717e-1 5.332324927687e-1 3.732875662110e-1 5.520773642552e-1 2.760971709406e-1 5.491846047690e-1 4.997655328184e-2 5.185703428954e-2 5.268441248005e-2 5.414381399638e-2 4.782341135270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996917539801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888211598778e-1 5.153838782477e-1 4.398768392976e-1 7.412621887345e-1 4.457733041247e-1 5.181120025526e-1 1.759514393768e-1 5.046408424920e-1 4.847864093706e-2 3.403426976391e-2 4.651961530977e-3 3.241980090038e-2 4.751121196499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985237924984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773779948239e-1 5.213287547663e-1 4.361619844635e-1 7.404835702916e-1 4.450565581382e-1 5.149848438527e-1 1.775466534367e-1 5.087341211776e-1 4.806858053576e-2 3.188702051143e-2 2.220631761559e-3 3.406591742536e-2 4.732129379920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985900106205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818677612807e-1 5.184560052100e-1 4.498610241916e-1 7.486128632319e-1 4.416449518584e-1 5.000876982125e-1 1.758437273143e-1 5.084226656293e-1 4.705085321652e-2 3.210459646344e-2 2.413006304477e-3 3.266210449391e-2 4.687284879748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013380323420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891157648572e-1 5.136038374074e-1 4.491563487925e-1 7.549068320075e-1 4.541756737903e-1 5.030987925014e-1 1.828561805655e-1 4.983507188004e-1 4.695734894000e-2 3.293361950785e-2 7.053443054308e-3 3.388320421706e-2 4.728855897836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.910834329989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.113437470965e-1 5.902102750057e-1 3.886053178244e-1 5.679624291462e-1 4.232803179059e-1 5.519175353406e-1 2.313411571076e-1 5.297504966132e-1 4.640721548733e-2 4.811175999864e-2 3.283047849105e-2 3.893940954267e-2 5.013419042956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015650600074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823756924277e-1 5.130478674999e-1 4.466230664863e-1 7.649885095443e-1 4.464051513891e-1 4.960430572553e-1 1.821094175812e-1 5.186229660745e-1 4.675524156403e-2 3.026563509234e-2 3.117492738753e-3 3.550973139400e-2 4.978677102677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991831666161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837456508265e-1 5.165035548009e-1 4.447928208163e-1 7.608834684303e-1 4.491117908577e-1 5.023444835855e-1 1.712585947370e-1 4.995304569627e-1 4.745963569404e-2 3.361559156773e-2 2.415044935556e-3 3.378459450007e-2 4.638597844625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993299311683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663848186251e-1 5.229503638862e-1 4.336354076819e-1 7.529255902745e-1 4.346491654549e-1 5.186968988798e-1 1.867359266108e-1 5.151729757332e-1 4.769492537440e-2 3.139683212455e-2 2.291654495700e-3 3.345807992656e-2 4.730667261532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992092909301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696110245743e-1 5.220638409515e-1 4.376608284657e-1 7.452173277826e-1 4.362901510275e-1 5.131490100051e-1 1.863806869109e-1 5.169269570675e-1 4.732684433464e-2 3.282233969627e-2 2.500538765050e-3 3.481875254445e-2 4.732460717546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996717546418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780242163788e-1 5.186248887712e-1 4.529435952778e-1 7.535092967380e-1 4.425737829465e-1 5.018715893391e-1 1.770206450885e-1 5.065554001686e-1 4.756182585374e-2 3.426979191977e-2 2.465556971407e-3 3.439554198303e-2 4.690141498138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010495629000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.105025013686e-1 5.040381403808e-1 4.701399649062e-1 7.696127955425e-1 4.548764717895e-1 4.710788675570e-1 1.603759889918e-1 5.098741013302e-1 4.531322413522e-2 2.647521779183e-2 3.763049886413e-3 3.525962852831e-2 4.918567679187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995639835796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681328680660e-1 5.232834846612e-1 4.345459107770e-1 7.445515498670e-1 4.491752801013e-1 5.144424831961e-1 1.870103958095e-1 5.079907527856e-1 4.671588576323e-2 3.457895834519e-2 2.906627381077e-3 3.352002246975e-2 4.878561657313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987434602756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716330126330e-1 5.228504877669e-1 4.404100453912e-1 7.382522344148e-1 4.306502268637e-1 5.135176603276e-1 1.816880299676e-1 5.229877413789e-1 4.762714279767e-2 3.264079073111e-2 2.253257083190e-3 3.492164490205e-2 4.800232849800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999761434462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844719801356e-1 5.141990898365e-1 4.501810700121e-1 7.676060180644e-1 4.458901184758e-1 5.045333896536e-1 1.714953018423e-1 4.994578356011e-1 4.839738366337e-2 3.238717596329e-2 1.988692400320e-3 3.305615331324e-2 4.609722550051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992465525670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825337481146e-1 5.171677131560e-1 4.410533789624e-1 7.561266831528e-1 4.475711562190e-1 5.064389881816e-1 1.709176126431e-1 5.079044344599e-1 4.699054899326e-2 3.290325162083e-2 1.921939506308e-3 3.332120047403e-2 4.761487018593e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971685156468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184026456180e0 4.175752348114e-1 1.118744879930e0 1.140903971181e0 1.855100578849e0 1.719143826258e-1 8.772517531175e-2 -5.695441193265e-2 6.361296095958e-3 1.764545166289e-2 1.421975067751e-2 1.037432872149e-2 4.048062353987e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.231781964154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.724051295266e0 1.207514631597e-1 1.835342623608e0 1.106752271965e0 1.652803975267e0 -1.174645526487e-1 -2.892394049017e-2 -8.668638983787e-2 1.524009351551e-3 5.988328330780e-3 7.580768389639e-3 8.004365723422e-3 2.057746069993e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.205034741562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.662682645963e0 1.552089165801e-1 1.807969828766e0 1.121618846600e0 1.620786120263e0 -1.119373343062e-1 -1.497983299694e-2 -6.398162436038e-2 1.877250464654e-3 7.314887370854e-3 8.012220748010e-3 8.312541318634e-3 2.150275151088e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.070348791405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.329236176385e0 3.294699775351e-1 1.381343134085e0 1.272278954919e0 1.712478159896e0 5.361313589169e-3 4.209426310335e-2 -4.369605124872e-2 5.156241403464e-3 1.423065721434e-2 9.277457261590e-3 9.924118100768e-3 3.194389160981e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.230356381845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.926106999500e0 1.199880732917e-2 1.575627719002e0 1.318554045922e0 1.712051288986e0 -1.137476539032e-1 -7.911854707816e-2 -1.323184997207e-1 8.058852610670e-4 4.101805355088e-3 2.130039168762e-3 3.370221482281e-3 7.942705409763e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.243762241325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.930704943138e0 7.350833440839e-3 1.561303923369e0 1.399231104282e0 1.682709583777e0 -1.201118415121e-1 -9.460596018465e-2 -1.335849470284e-1 7.390130811627e-4 4.105597645281e-3 1.644767734961e-3 3.513411272555e-3 7.618123090704e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954622365052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186205758583e0 4.196999307341e-1 1.137942406543e0 1.111865814003e0 1.854059472527e0 1.555245379442e-1 9.207891507985e-2 -5.147882913876e-2 5.051054625710e-3 1.758650068914e-2 1.254571059143e-2 9.894122609578e-3 3.646970260132e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.104089638931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.421158538816e0 2.872924763480e-1 1.784447801423e0 1.109472402794e0 1.499069532079e0 -7.399132636361e-2 3.464686060426e-2 4.779197880264e-3 2.530785526408e-3 9.089794594012e-3 1.006210484508e-2 1.228127447068e-2 3.250195913511e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995526049812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.248846696444e0 3.848965816712e-1 1.219997303741e0 1.107196398571e0 1.857490487256e0 1.265027742490e-1 7.169188150349e-2 -6.601025618618e-2 4.491730995114e-3 1.612728691112e-2 1.202292394192e-2 8.985870442568e-3 3.286370272640e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.091558641598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.521437534562e0 2.460914618515e-1 1.718554445483e0 1.199713509224e0 1.377396623202e0 -3.707437632074e-2 9.737879432760e-5 2.466217518545e-2 3.844212401905e-3 8.620250660736e-3 8.596526324533e-3 1.572035568730e-2 3.898544541571e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.066869454500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.375947143236e0 3.155133141658e-1 1.766621650528e0 1.102274874565e0 1.446409218885e0 -5.612941900085e-2 4.519852664349e-2 3.129047566922e-2 2.922658981745e-3 9.525541968856e-3 1.064635209106e-2 1.323150384332e-2 3.417612923279e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998407229429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238174167090e0 3.894868153075e-1 1.694244075796e0 1.104424595183e0 1.386853494418e0 -1.528667374254e-2 7.293056170016e-2 8.139077845977e-2 3.715467090832e-3 1.110461560775e-2 1.255022803353e-2 1.440426837628e-2 4.414836108768e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962465015873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186985040054e0 4.170062857163e-1 1.683931159548e0 1.107036087256e0 1.319722107690e0 -1.986980762320e-3 8.494416235528e-2 1.148435633989e-1 4.490439140972e-3 1.136276086491e-2 1.367173908161e-2 1.535250289094e-2 5.106148637549e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968802491430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199044028341e0 4.115627910172e-1 1.699872184410e0 1.112016957758e0 1.311979726949e0 -6.487356439707e-3 8.440858848162e-2 1.074301043708e-1 4.153444891735e-3 1.129387127644e-2 1.323586855706e-2 1.545061023109e-2 4.841671585950e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.112384292816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.417658533038e0 2.831269961911e-1 1.754377411248e0 1.170450153656e0 1.518638129338e0 -7.052671972025e-2 3.408404587866e-2 -3.147530001444e-2 2.310473699960e-3 8.514633355067e-3 1.041108092542e-2 1.188139596682e-2 2.933459254115e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.067019162109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.339039991194e0 3.273055432656e-1 1.315805833813e0 1.147591310533e0 1.871418222170e0 6.505313225150e-2 4.740706436481e-2 -8.754437149542e-2 4.299565428384e-3 1.446605666853e-2 1.123788625002e-2 8.112103705345e-3 2.826823960084e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.100908294904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.292522838468e0 3.348689193741e-1 1.578961775494e0 1.243472859820e0 1.672381619863e0 -5.708857073866e-2 6.545734346925e-2 -6.823123471732e-2 3.137066548306e-3 1.231139219750e-2 1.057856573797e-2 1.034978931595e-2 2.185930072144e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.015703649237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.285292527988e0 3.650526183881e-1 1.716814744639e0 1.089376087546e0 1.410197759251e0 -2.821480145265e-2 7.079437551275e-2 6.296711336720e-2 3.492755766832e-3 1.067510614153e-2 1.095404395076e-2 1.404887759464e-2 4.252440543774e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.635772721502e-2" y3="-2.017487808141e-2" z3="4.275398579370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162043704557e0" y3="6.861808619864e-1" z3="1.101051928474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141841947530e0" y3="2.136465569058e0" z3="-1.376405809284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146369619853e-2" y3="2.895459935476e0" z3="1.582088582672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528360542491e0" y3="-3.146082419180e-2" z3="2.143444927946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277911349449e0" y3="6.539807335613e-1" z3="-1.253480294381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282982889740e0" y3="2.149505023082e0" z3="1.171031111425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537966016047e0" y3="2.861244244058e0" z3="3.105956984595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.986889162858e0" y3="-2.065830635544e-2" z3="1.251096929253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.735154132847e0" y3="6.969805117509e-1" z3="2.588020516848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727427658484e0" y3="2.135310517666e0" z3="2.492587635685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928081589096e0" y3="2.861665064490e0" z3="-8.687570848747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419993135511e0" y3="-1.729010046262e-2" z3="-3.012260832160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.237356745832e0" y3="6.586697273260e-1" z3="8.220949919557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.225001069704e0" y3="2.097715472873e0" z3="-8.968385322443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430698215745e0" y3="2.842447199572e0" z3="2.090081854369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.876638427624e0" y3="-9.188922902644e-3" z3="1.631539052008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655785183415e0" y3="7.394614578086e-1" z3="-2.216344350562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616416913658e0" y3="2.156924604357e0" z3="2.985730992079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860916382442e0" y3="2.870442653618e0" z3="3.210919763551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230560043463e1" y3="3.770550361934e-4" z3="1.402114244906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108309941055e1" y3="7.052800147533e-1" z3="2.780830307117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108774982015e1" y3="2.151258426272e0" z3="3.461039906772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225570577584e1" y3="2.877598231910e0" z3="2.856637515558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472238942718e1" y3="3.489069928978e-2" z3="4.611608658028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352040059484e1" y3="7.172363033208e-1" z3="6.134319997065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347114927879e1" y3="2.162057223743e0" z3="-8.908710075722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474680110087e1" y3="2.885749277954e0" z3="2.016695758322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720407940281e1" y3="3.141125657568e-2" z3="-1.309964511818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598128836894e1" y3="7.529547660630e-1" z3="-8.669548225498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596528976815e1" y3="2.163511486584e0" z3="2.227120452800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720902057992e1" y3="2.847762437279e0" z3="2.915412213075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970351834434e1" y3="2.813403754585e-2" z3="1.328045381969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847317840369e1" y3="7.399807068824e-1" z3="1.490648466246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843888461410e1" y3="2.102405538331e0" z3="2.238456448019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966768060491e1" y3="2.879299728736e0" z3="-7.492097272560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.865069211137e-2" y3="4.271408421185e0" z3="1.180384039236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214682908765e0" y3="4.970220494602e0" z3="1.421527461128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211139449009e0" y3="6.390520777863e0" z3="2.550664643198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.656740657591e-2" y3="7.085488070764e0" z3="2.486456236140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518166879908e0" y3="4.286692554540e0" z3="2.196743907074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284793386440e0" y3="4.977205338404e0" z3="1.096809473437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261805205373e0" y3="6.362631789232e0" z3="1.377701629618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488495685481e0" y3="7.048661820574e0" z3="2.205728065455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952538758706e0" y3="4.283116617271e0" z3="1.874314423098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.748074460827e0" y3="4.956345025769e0" z3="3.095832308880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.747600722800e0" y3="6.366868162008e0" z3="3.251362560874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945361994926e0" y3="7.068989401483e0" z3="2.255456369572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398723243134e0" y3="4.253771621153e0" z3="1.548240118982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153821360641e0" y3="4.979914548680e0" z3="1.844663472677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184756252308e0" y3="6.416350666129e0" z3="2.422827397910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401317595181e0" y3="7.102573170884e0" z3="1.792536319023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867901172746e0" y3="4.252972691235e0" z3="1.723273098323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626649708680e0" y3="4.957110324852e0" z3="1.362587537684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593992740465e0" y3="6.368756465050e0" z3="1.783070079451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848841121169e0" y3="7.038352247201e0" z3="1.818134115159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228192313611e1" y3="4.264517047985e0" z3="2.964879350727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107462070413e1" y3="4.958840403139e0" z3="2.525807996347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104956584930e1" y3="6.365631700917e0" z3="2.449848876254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228878234370e1" y3="7.102593668321e0" z3="2.945719757649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476091796669e1" y3="4.341385744923e0" z3="1.982069565491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350691972605e1" y3="4.997643713235e0" z3="1.872047591837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351311058444e1" y3="6.384305926062e0" z3="2.359893850311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474437339261e1" y3="7.109501276472e0" z3="2.761168408037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724296912688e1" y3="4.289743993994e0" z3="1.828427139218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601408259619e1" y3="5.021113716258e0" z3="9.146473796507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596874897042e1" y3="6.425711406716e0" z3="1.030129528532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721346325675e1" y3="7.155909313276e0" z3="-1.040145078057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967586611464e1" y3="4.313406212744e0" z3="1.984370808696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844763448103e1" y3="4.972645105851e0" z3="8.968132051117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845023972770e1" y3="6.420493106670e0" z3="-1.190664885695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970827011047e1" y3="7.126503067076e0" z3="1.757513875888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.544294255068e-3" y3="8.497519474306e0" z3="1.976323971361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230893130326e0" y3="9.220374386074e0" z3="2.891738790855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226520551598e0" y3="1.064374331824e1" z3="2.109588904347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.728577997062e-3" y3="1.135736182749e1" z3="1.750860684397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489273431898e0" y3="8.447964568980e0" z3="-1.122116809791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235426341435e0" y3="9.196057764233e0" z3="-1.702791759499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240984728327e0" y3="1.066092572364e1" z3="-1.381026429973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459689148533e0" y3="1.134824368907e1" z3="1.692198346716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854202940841e0" y3="8.462168596214e0" z3="-1.359185346752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677214535440e0" y3="9.259662429091e0" z3="1.251919528461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691009500649e0" y3="1.070090221386e1" z3="2.519809867002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912308896986e0" y3="1.139095666165e1" z3="2.089457543918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365041140009e0" y3="8.530852864286e0" z3="-5.943809895243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121280192772e0" y3="9.235071522914e0" z3="-2.208596128853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153299492756e0" y3="1.067748474971e1" z3="1.625130349149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377870586975e0" y3="1.134444050317e1" z3="2.082824761280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.797712929949e0" y3="8.508964305458e0" z3="-3.536864920388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.575395359117e0" y3="9.257065313859e0" z3="1.641879331061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634454818495e0" y3="1.063865361875e1" z3="2.186757219483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854773782625e0" y3="1.135080502356e1" z3="1.977219461757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231759781890e1" y3="8.476521453906e0" z3="2.219359603765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107688320682e1" y3="9.202158769479e0" z3="-1.210407425145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108367736692e1" y3="1.065358185934e1" z3="1.403358539536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228236557244e1" y3="1.137012227406e1" z3="9.946310067425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479069877126e1" y3="8.524602213444e0" z3="2.585514566294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352326731733e1" y3="9.219030171341e0" z3="-1.795688823353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352062475612e1" y3="1.067861471119e1" z3="-1.805215731550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477671960618e1" y3="1.138309074357e1" z3="1.343268762846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722867733390e1" y3="8.579345244469e0" z3="2.410844774073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598080351883e1" y3="9.262803402287e0" z3="3.454328984356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598121772524e1" y3="1.067833961586e1" z3="2.887277424110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720255660231e1" y3="1.137292424014e1" z3="1.476712326228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966221859469e1" y3="8.518825414430e0" z3="2.606373069955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842405830322e1" y3="9.253438138662e0" z3="2.328880496758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842765700894e1" y3="1.064618564320e1" z3="1.499414874313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964933175256e1" y3="1.134479565691e1" z3="1.117244010588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.427689481967e-4" y3="1.276157713153e1" z3="1.552209087519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240696803289e0" y3="1.347915157166e1" z3="1.824199116796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.269490433135e0" y3="1.488441411746e1" z3="1.752155400630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.657409688554e-2" y3="1.550910382183e1" z3="-1.898563117125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474092287318e0" y3="1.273767145306e1" z3="1.851725641711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248863593743e0" y3="1.344106596690e1" z3="3.752468110982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352314727669e0" y3="1.485617964442e1" z3="-3.344533056863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505507556028e0" y3="1.564347560901e1" z3="2.330999004825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932418567630e0" y3="1.280788643500e1" z3="1.431046176012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701930308193e0" y3="1.347976669855e1" z3="1.841970515550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706201912145e0" y3="1.492590405690e1" z3="2.837288847151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941585371205e0" y3="1.560197401563e1" z3="3.090723390646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377534580757e0" y3="1.277000132226e1" z3="2.300410888346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160795354076e0" y3="1.348440637733e1" z3="1.882492153300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161039845417e0" y3="1.487405842662e1" z3="2.537099813299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370208203442e0" y3="1.555580717041e1" z3="2.457302091556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821224192709e0" y3="1.275022535676e1" z3="1.652466909267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587370785054e0" y3="1.346369597355e1" z3="2.236731153687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585099189358e0" y3="1.486803565971e1" z3="2.383030546606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824585182185e0" y3="1.559410228213e1" z3="1.322163409991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230019442423e1" y3="1.277550359257e1" z3="1.112694025209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106613344676e1" y3="1.347749686333e1" z3="1.003517034408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107785833234e1" y3="1.490224116896e1" z3="2.100238822085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230390130719e1" y3="1.557409300087e1" z3="2.503746372854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475473775248e1" y3="1.278819889481e1" z3="1.762069717511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352320617502e1" y3="1.349806094890e1" z3="1.661759744275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352672793402e1" y3="1.488744479232e1" z3="2.360377647760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475728987483e1" y3="1.563082614049e1" z3="2.679096541808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719288265738e1" y3="1.280771192934e1" z3="5.545673308052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597211969309e1" y3="1.352102763891e1" z3="1.444196266922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598372546030e1" y3="1.494624094344e1" z3="2.261279791076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720833254365e1" y3="1.566403013844e1" z3="2.239568622431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964630902938e1" y3="1.278412974211e1" z3="1.312392807826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843137852736e1" y3="1.352385541569e1" z3="1.499770065060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843582006128e1" y3="1.494112542743e1" z3="2.837790032619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965316291285e1" y3="1.563175244600e1" z3="2.519341422741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.018787116144e-2" y3="1.703538870449e1" z3="-1.956951502022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257552980094e0" y3="1.778119448443e1" z3="1.154066023850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220696344655e0" y3="1.918256334053e1" z3="7.286028587824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887411932717e-2" y3="1.987857944735e1" z3="7.012084219339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.484798225715e0" y3="1.700722119663e1" z3="1.569103199417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268292181299e0" y3="1.775388018545e1" z3="2.607867260633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272049391938e0" y3="1.912371727759e1" z3="4.886825970322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528137091343e0" y3="1.983582525050e1" z3="9.426184868139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903562115486e0" y3="1.699817908826e1" z3="2.033783774910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720466952342e0" y3="1.770444877353e1" z3="1.215535114633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745667896358e0" y3="1.911823224291e1" z3="4.112866634279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964305168286e0" y3="1.984510650576e1" z3="1.156337993631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384997043903e0" y3="1.696363367740e1" z3="-4.663276447573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132681461149e0" y3="1.768627159672e1" z3="-1.329496050437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176814344023e0" y3="1.914515086871e1" z3="-2.000452589553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408245287256e0" y3="1.985011884368e1" z3="2.568776517792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848834979754e0" y3="1.701816901593e1" z3="1.138133362733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625588369600e0" y3="1.771498889929e1" z3="4.194407340045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633843248548e0" y3="1.911521736682e1" z3="2.468656331048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860161805092e0" y3="1.984833542759e1" z3="5.416991509540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231502304956e1" y3="1.696655589462e1" z3="-1.364237585936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106188483997e1" y3="1.771171234855e1" z3="1.942059434316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107446362033e1" y3="1.911842306143e1" z3="1.568455390979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230955964157e1" y3="1.985539219451e1" z3="2.113818699914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479115002336e1" y3="1.703193857025e1" z3="1.998714864460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355393278204e1" y3="1.771239523304e1" z3="-1.007112831234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353628573586e1" y3="1.916431017861e1" z3="-2.800494146960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473969704212e1" y3="1.988256282146e1" z3="4.567869111136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721229961100e1" y3="1.703424416796e1" z3="1.701422384268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599326566960e1" y3="1.772610737701e1" z3="1.160445344175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598736336184e1" y3="1.914959982595e1" z3="2.577995709312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720606138941e1" y3="1.982611174909e1" z3="-1.177543697350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966822995195e1" y3="1.703189818102e1" z3="2.019913527123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843463985226e1" y3="1.771139757942e1" z3="1.426740974414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844400918142e1" y3="1.912031223082e1" z3="4.890235056735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968116699061e1" y3="1.987593146091e1" z3="6.044598601025e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.686081331045e-2" y3="1.636808411014e1" z3="-1.404883192463e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.525593763706e0" y3="1.706220516001e1" z3="-1.524381962300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293888539222e1" y3="1.699371346884e1" z3="-1.487824353581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.695332568191e0" y3="1.445568049055e1" z3="-1.381371100023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.018924763839e1" y3="1.438220050038e1" z3="-1.705408713470e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.695120556792e1" y3="1.406320740136e1" z3="-1.739103150503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.235657274181e0" y3="1.003159643972e1" z3="-1.405247302550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.760464901099e0" y3="8.963771196820e0" z3="-1.528784861899e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348442481880e1" y3="9.909634886512e0" z3="-1.407151895928e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.776221685914e0" y3="8.715794102697e0" z3="-1.362908192423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042935987944e1" y3="8.868784017225e0" z3="-1.419203833052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782364796611e1" y3="6.802288514613e0" z3="-1.402941246503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.849910850823e0" y3="2.491681166040e0" z3="-1.289252477450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.549714052041e0" y3="2.452612617742e0" z3="-1.322074808419e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393157853947e1" y3="2.539022297635e0" z3="-1.430721655515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.369089956536e0" y3="1.365463746370e0" z3="-1.376916221952e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.952010798739e0" y3="1.039854378256e0" z3="-1.490305689709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659702104211e1" y3="4.755519111215e-1" z3="-1.457115518867e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0264,-.0202,.0428;-1.162,.6862,.1101;-1.1418,2.1365,-.1376;.0615,2.8955,.1582;2.5284,-.0315,.2143;1.2779,.654,-.1253;1.283,2.1495,.1171;2.538,2.8612,.3106;4.9869,-.0207,.1251;3.7352,.697,.2588;3.7274,2.1353,.2493;4.9281,2.8617,-.0869;7.42,-.0173,-.0301;6.2374,.6587,.0822;6.225,2.0977,-.0897;7.4307,2.8424,.209;9.8766,-.0092,.1632;8.6558,.7395,-.2216;8.6164,2.1569,.2986;9.8609,2.8704,.3211;12.3056,.0004,.1402;11.0831,.7053,.2781;11.0877,2.1513,.3461;12.2557,2.8776,.2857;14.7224,.0349,.0461;13.5204,.7172,.0613;13.4711,2.1621,-.0891;14.7468,2.8857,.2017;17.2041,.0314,-.131;15.9813,.753,-.0867;15.9653,2.1635,.2227;17.209,2.8478,.2915;19.7035,.0281,.1328;18.4732,.74,.1491;18.4389,2.1024,.2238;19.6677,2.8793,-.0749;.0387,4.2714,.118;-1.2147,4.9702,.1422;-1.2111,6.3905,.2551;.0166,7.0855,.2486;2.5182,4.2867,.2197;1.2848,4.9772,.1097;1.2618,6.3626,.1378;2.4885,7.0487,.2206;4.9525,4.2831,.1874;3.7481,4.9563,.3096;3.7476,6.3669,.3251;4.9454,7.069,.2255;7.3987,4.2538,.1548;6.1538,4.9799,.1845;6.1848,6.4164,.2423;7.4013,7.1026,.1793;9.8679,4.253,.1723;8.6266,4.9571,.1363;8.594,6.3688,.1783;9.8488,7.0384,.1818;12.2819,4.2645,.2965;11.0746,4.9588,.2526;11.0496,6.3656,.245;12.2888,7.1026,.2946;14.7609,4.3414,.1982;13.5069,4.9976,.1872;13.5131,6.3843,.236;14.7444,7.1095,.2761;17.243,4.2897,.1828;16.0141,5.0211,.0915;15.9687,6.4257,.103;17.2135,7.1559,-.104;19.6759,4.3134,.1984;18.4476,4.9726,.0897;18.4502,6.4205,-.1191;19.7083,7.1265,.1758;-.0035,8.4975,.1976;-1.2309,9.2204,.2892;-1.2265,10.6437,.211;-.0017,11.3574,.1751;2.4893,8.448,-.0112;1.2354,9.1961,-.1703;1.241,10.6609,-.1381;2.4597,11.3482,.1692;4.8542,8.4622,-.1359;3.6772,9.2597,.1252;3.691,10.7009,.252;4.9123,11.391,.2089;7.365,8.5309,-.0594;6.1213,9.2351,-.2209;6.1533,10.6775,.1625;7.3779,11.3444,.2083;9.7977,8.509,-.0354;8.5754,9.2571,.1642;8.6345,10.6387,.2187;9.8548,11.3508,.1977;12.3176,8.4765,.2219;11.0769,9.2022,-.121;11.0837,10.6536,.1403;12.2824,11.3701,.0995;14.7907,8.5246,.2586;13.5233,9.219,-.018;13.5206,10.6786,-.1805;14.7767,11.3831,.1343;17.2287,8.5793,.2411;15.9808,9.2628,.3454;15.9812,10.6783,.2887;17.2026,11.3729,.1477;19.6622,8.5188,.2606;18.4241,9.2534,.2329;18.4277,10.6462,.1499;19.6493,11.3448,.1117;.0009,12.7616,.1552;-1.2407,13.4792,.1824;-1.2695,14.8844,.1752;-.0166,15.5091,-.1899;2.4741,12.7377,.1852;1.2489,13.4411,.0375;1.3523,14.8562,-.3345;2.5055,15.6435,.2331;4.9324,12.8079,.1431;3.7019,13.4798,.1842;3.7062,14.9259,.2837;4.9416,15.602,.3091;7.3775,12.77,.23;6.1608,13.4844,.1882;6.161,14.8741,.2537;7.3702,15.5558,.2457;9.8212,12.7502,.1652;8.5874,13.4637,.2237;8.5851,14.868,.2383;9.8246,15.5941,.1322;12.3002,12.7755,.1113;11.0661,13.4775,.1004;11.0779,14.9022,.21;12.3039,15.5741,.2504;14.7547,12.7882,.1762;13.5232,13.4981,.1662;13.5267,14.8874,.236;14.7573,15.6308,.2679;17.1929,12.8077,.0555;15.9721,13.521,.1444;15.9837,14.9462,.2261;17.2083,15.664,.224;19.6463,12.7841,.1312;18.4314,13.5239,.15;18.4358,14.9411,.2838;19.6532,15.6318,.2519;-.0102,17.0354,-.1957;-1.2576,17.7812,.1154;-1.2207,19.1826,.0729;.0489,19.8786,.0701;2.4848,17.0072,.1569;1.2683,17.7539,.0261;1.272,19.1237,.0489;2.5281,19.8358,.0943;4.9036,16.9982,.2034;3.7205,17.7044,.1216;3.7457,19.1182,.0411;4.9643,19.8451,.0116;7.385,16.9636,-.0466;6.1327,17.6863,-.1329;6.1768,19.1452,-.02;7.4082,19.8501,.0257;9.8488,17.0182,.1138;8.6256,17.715,.0419;8.6338,19.1152,.0247;9.8602,19.8483,.0542;12.315,16.9666,-.1364;11.0619,17.7117,.0194;11.0745,19.1184,.0157;12.3096,19.8554,.0211;14.7912,17.0319,.1999;13.5539,17.7124,-.1007;13.5363,19.1643,-.028;14.7397,19.8826,.0457;17.2123,17.0342,.1701;15.9933,17.7261,.116;15.9874,19.1496,.0258;17.2061,19.8261,-.0118;19.6682,17.0319,.202;18.4346,17.7114,.1427;18.444,19.1203,.0489;19.6812,19.8759,.0604;-.0769,16.3681,-1.4049;6.5256,17.0622,-1.5244;12.9389,16.9937,-1.4878;1.6953,14.4557,-1.3814;10.1892,14.3822,-1.7054;16.9512,14.0632,-1.7391;1.2357,10.0316,-1.4052;6.7605,8.9638,-1.5288;13.4844,9.9096,-1.4072;3.7762,8.7158,-1.3629;10.4294,8.8688,-1.4192;17.8236,6.8023,-1.4029;-1.8499,2.4917,-1.2893;5.5497,2.4526,-1.3221;13.9316,2.539,-1.4307;1.3691,1.3655,-1.3769;8.952,1.0399,-1.4903;16.597,.4756,-1.4571;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="43">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.635772721502e-2" y3="-2.017487808141e-2" z3="4.275398579370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162043704557e0" y3="6.861808619864e-1" z3="1.101051928474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141841947530e0" y3="2.136465569058e0" z3="-1.376405809284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146369619853e-2" y3="2.895459935476e0" z3="1.582088582672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528360542491e0" y3="-3.146082419180e-2" z3="2.143444927946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277911349449e0" y3="6.539807335613e-1" z3="-1.253480294381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282982889740e0" y3="2.149505023082e0" z3="1.171031111425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537966016047e0" y3="2.861244244058e0" z3="3.105956984595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.986889162858e0" y3="-2.065830635544e-2" z3="1.251096929253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.735154132847e0" y3="6.969805117509e-1" z3="2.588020516848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727427658484e0" y3="2.135310517666e0" z3="2.492587635685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928081589096e0" y3="2.861665064490e0" z3="-8.687570848747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419993135511e0" y3="-1.729010046262e-2" z3="-3.012260832160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.237356745832e0" y3="6.586697273260e-1" z3="8.220949919557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.225001069704e0" y3="2.097715472873e0" z3="-8.968385322443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430698215745e0" y3="2.842447199572e0" z3="2.090081854369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.876638427624e0" y3="-9.188922902644e-3" z3="1.631539052008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655785183415e0" y3="7.394614578086e-1" z3="-2.216344350562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616416913658e0" y3="2.156924604357e0" z3="2.985730992079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860916382442e0" y3="2.870442653618e0" z3="3.210919763551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230560043463e1" y3="3.770550361934e-4" z3="1.402114244906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108309941055e1" y3="7.052800147533e-1" z3="2.780830307117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108774982015e1" y3="2.151258426272e0" z3="3.461039906772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225570577584e1" y3="2.877598231910e0" z3="2.856637515558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472238942718e1" y3="3.489069928978e-2" z3="4.611608658028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352040059484e1" y3="7.172363033208e-1" z3="6.134319997065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347114927879e1" y3="2.162057223743e0" z3="-8.908710075722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474680110087e1" y3="2.885749277954e0" z3="2.016695758322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720407940281e1" y3="3.141125657568e-2" z3="-1.309964511818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598128836894e1" y3="7.529547660630e-1" z3="-8.669548225498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596528976815e1" y3="2.163511486584e0" z3="2.227120452800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720902057992e1" y3="2.847762437279e0" z3="2.915412213075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970351834434e1" y3="2.813403754585e-2" z3="1.328045381969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847317840369e1" y3="7.399807068824e-1" z3="1.490648466246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843888461410e1" y3="2.102405538331e0" z3="2.238456448019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966768060491e1" y3="2.879299728736e0" z3="-7.492097272560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.865069211137e-2" y3="4.271408421185e0" z3="1.180384039236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214682908765e0" y3="4.970220494602e0" z3="1.421527461128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211139449009e0" y3="6.390520777863e0" z3="2.550664643198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.656740657591e-2" y3="7.085488070764e0" z3="2.486456236140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518166879908e0" y3="4.286692554540e0" z3="2.196743907074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284793386440e0" y3="4.977205338404e0" z3="1.096809473437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261805205373e0" y3="6.362631789232e0" z3="1.377701629618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488495685481e0" y3="7.048661820574e0" z3="2.205728065455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952538758706e0" y3="4.283116617271e0" z3="1.874314423098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.748074460827e0" y3="4.956345025769e0" z3="3.095832308880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.747600722800e0" y3="6.366868162008e0" z3="3.251362560874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945361994926e0" y3="7.068989401483e0" z3="2.255456369572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398723243134e0" y3="4.253771621153e0" z3="1.548240118982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153821360641e0" y3="4.979914548680e0" z3="1.844663472677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184756252308e0" y3="6.416350666129e0" z3="2.422827397910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401317595181e0" y3="7.102573170884e0" z3="1.792536319023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867901172746e0" y3="4.252972691235e0" z3="1.723273098323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626649708680e0" y3="4.957110324852e0" z3="1.362587537684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593992740465e0" y3="6.368756465050e0" z3="1.783070079451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848841121169e0" y3="7.038352247201e0" z3="1.818134115159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228192313611e1" y3="4.264517047985e0" z3="2.964879350727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107462070413e1" y3="4.958840403139e0" z3="2.525807996347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104956584930e1" y3="6.365631700917e0" z3="2.449848876254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228878234370e1" y3="7.102593668321e0" z3="2.945719757649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476091796669e1" y3="4.341385744923e0" z3="1.982069565491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350691972605e1" y3="4.997643713235e0" z3="1.872047591837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351311058444e1" y3="6.384305926062e0" z3="2.359893850311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474437339261e1" y3="7.109501276472e0" z3="2.761168408037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724296912688e1" y3="4.289743993994e0" z3="1.828427139218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601408259619e1" y3="5.021113716258e0" z3="9.146473796507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596874897042e1" y3="6.425711406716e0" z3="1.030129528532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721346325675e1" y3="7.155909313276e0" z3="-1.040145078057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967586611464e1" y3="4.313406212744e0" z3="1.984370808696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844763448103e1" y3="4.972645105851e0" z3="8.968132051117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845023972770e1" y3="6.420493106670e0" z3="-1.190664885695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970827011047e1" y3="7.126503067076e0" z3="1.757513875888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.544294255068e-3" y3="8.497519474306e0" z3="1.976323971361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230893130326e0" y3="9.220374386074e0" z3="2.891738790855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226520551598e0" y3="1.064374331824e1" z3="2.109588904347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.728577997062e-3" y3="1.135736182749e1" z3="1.750860684397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489273431898e0" y3="8.447964568980e0" z3="-1.122116809791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235426341435e0" y3="9.196057764233e0" z3="-1.702791759499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240984728327e0" y3="1.066092572364e1" z3="-1.381026429973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459689148533e0" y3="1.134824368907e1" z3="1.692198346716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854202940841e0" y3="8.462168596214e0" z3="-1.359185346752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.677214535440e0" y3="9.259662429091e0" z3="1.251919528461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691009500649e0" y3="1.070090221386e1" z3="2.519809867002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912308896986e0" y3="1.139095666165e1" z3="2.089457543918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365041140009e0" y3="8.530852864286e0" z3="-5.943809895243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121280192772e0" y3="9.235071522914e0" z3="-2.208596128853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153299492756e0" y3="1.067748474971e1" z3="1.625130349149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377870586975e0" y3="1.134444050317e1" z3="2.082824761280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.797712929949e0" y3="8.508964305458e0" z3="-3.536864920388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.575395359117e0" y3="9.257065313859e0" z3="1.641879331061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634454818495e0" y3="1.063865361875e1" z3="2.186757219483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854773782625e0" y3="1.135080502356e1" z3="1.977219461757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231759781890e1" y3="8.476521453906e0" z3="2.219359603765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107688320682e1" y3="9.202158769479e0" z3="-1.210407425145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108367736692e1" y3="1.065358185934e1" z3="1.403358539536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228236557244e1" y3="1.137012227406e1" z3="9.946310067425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479069877126e1" y3="8.524602213444e0" z3="2.585514566294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352326731733e1" y3="9.219030171341e0" z3="-1.795688823353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352062475612e1" y3="1.067861471119e1" z3="-1.805215731550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477671960618e1" y3="1.138309074357e1" z3="1.343268762846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722867733390e1" y3="8.579345244469e0" z3="2.410844774073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598080351883e1" y3="9.262803402287e0" z3="3.454328984356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598121772524e1" y3="1.067833961586e1" z3="2.887277424110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720255660231e1" y3="1.137292424014e1" z3="1.476712326228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966221859469e1" y3="8.518825414430e0" z3="2.606373069955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842405830322e1" y3="9.253438138662e0" z3="2.328880496758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842765700894e1" y3="1.064618564320e1" z3="1.499414874313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964933175256e1" y3="1.134479565691e1" z3="1.117244010588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.427689481967e-4" y3="1.276157713153e1" z3="1.552209087519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240696803289e0" y3="1.347915157166e1" z3="1.824199116796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.269490433135e0" y3="1.488441411746e1" z3="1.752155400630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.657409688554e-2" y3="1.550910382183e1" z3="-1.898563117125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474092287318e0" y3="1.273767145306e1" z3="1.851725641711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248863593743e0" y3="1.344106596690e1" z3="3.752468110982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352314727669e0" y3="1.485617964442e1" z3="-3.344533056863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505507556028e0" y3="1.564347560901e1" z3="2.330999004825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932418567630e0" y3="1.280788643500e1" z3="1.431046176012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701930308193e0" y3="1.347976669855e1" z3="1.841970515550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706201912145e0" y3="1.492590405690e1" z3="2.837288847151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941585371205e0" y3="1.560197401563e1" z3="3.090723390646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377534580757e0" y3="1.277000132226e1" z3="2.300410888346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160795354076e0" y3="1.348440637733e1" z3="1.882492153300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161039845417e0" y3="1.487405842662e1" z3="2.537099813299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370208203442e0" y3="1.555580717041e1" z3="2.457302091556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821224192709e0" y3="1.275022535676e1" z3="1.652466909267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587370785054e0" y3="1.346369597355e1" z3="2.236731153687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585099189358e0" y3="1.486803565971e1" z3="2.383030546606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824585182185e0" y3="1.559410228213e1" z3="1.322163409991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230019442423e1" y3="1.277550359257e1" z3="1.112694025209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106613344676e1" y3="1.347749686333e1" z3="1.003517034408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107785833234e1" y3="1.490224116896e1" z3="2.100238822085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230390130719e1" y3="1.557409300087e1" z3="2.503746372854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475473775248e1" y3="1.278819889481e1" z3="1.762069717511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352320617502e1" y3="1.349806094890e1" z3="1.661759744275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352672793402e1" y3="1.488744479232e1" z3="2.360377647760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475728987483e1" y3="1.563082614049e1" z3="2.679096541808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719288265738e1" y3="1.280771192934e1" z3="5.545673308052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597211969309e1" y3="1.352102763891e1" z3="1.444196266922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598372546030e1" y3="1.494624094344e1" z3="2.261279791076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720833254365e1" y3="1.566403013844e1" z3="2.239568622431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964630902938e1" y3="1.278412974211e1" z3="1.312392807826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843137852736e1" y3="1.352385541569e1" z3="1.499770065060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843582006128e1" y3="1.494112542743e1" z3="2.837790032619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965316291285e1" y3="1.563175244600e1" z3="2.519341422741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.018787116144e-2" y3="1.703538870449e1" z3="-1.956951502022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.257552980094e0" y3="1.778119448443e1" z3="1.154066023850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220696344655e0" y3="1.918256334053e1" z3="7.286028587824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.887411932717e-2" y3="1.987857944735e1" z3="7.012084219339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.484798225715e0" y3="1.700722119663e1" z3="1.569103199417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268292181299e0" y3="1.775388018545e1" z3="2.607867260633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272049391938e0" y3="1.912371727759e1" z3="4.886825970322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528137091343e0" y3="1.983582525050e1" z3="9.426184868139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903562115486e0" y3="1.699817908826e1" z3="2.033783774910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720466952342e0" y3="1.770444877353e1" z3="1.215535114633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745667896358e0" y3="1.911823224291e1" z3="4.112866634279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964305168286e0" y3="1.984510650576e1" z3="1.156337993631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384997043903e0" y3="1.696363367740e1" z3="-4.663276447573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.132681461149e0" y3="1.768627159672e1" z3="-1.329496050437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176814344023e0" y3="1.914515086871e1" z3="-2.000452589553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408245287256e0" y3="1.985011884368e1" z3="2.568776517792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848834979754e0" y3="1.701816901593e1" z3="1.138133362733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625588369600e0" y3="1.771498889929e1" z3="4.194407340045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633843248548e0" y3="1.911521736682e1" z3="2.468656331048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860161805092e0" y3="1.984833542759e1" z3="5.416991509540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231502304956e1" y3="1.696655589462e1" z3="-1.364237585936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106188483997e1" y3="1.771171234855e1" z3="1.942059434316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107446362033e1" y3="1.911842306143e1" z3="1.568455390979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230955964157e1" y3="1.985539219451e1" z3="2.113818699914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479115002336e1" y3="1.703193857025e1" z3="1.998714864460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355393278204e1" y3="1.771239523304e1" z3="-1.007112831234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353628573586e1" y3="1.916431017861e1" z3="-2.800494146960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473969704212e1" y3="1.988256282146e1" z3="4.567869111136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721229961100e1" y3="1.703424416796e1" z3="1.701422384268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599326566960e1" y3="1.772610737701e1" z3="1.160445344175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598736336184e1" y3="1.914959982595e1" z3="2.577995709312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720606138941e1" y3="1.982611174909e1" z3="-1.177543697350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966822995195e1" y3="1.703189818102e1" z3="2.019913527123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843463985226e1" y3="1.771139757942e1" z3="1.426740974414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844400918142e1" y3="1.912031223082e1" z3="4.890235056735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968116699061e1" y3="1.987593146091e1" z3="6.044598601025e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-7.686081331045e-2" y3="1.636808411014e1" z3="-1.404883192463e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.525593763706e0" y3="1.706220516001e1" z3="-1.524381962300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293888539222e1" y3="1.699371346884e1" z3="-1.487824353581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.695332568191e0" y3="1.445568049055e1" z3="-1.381371100023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.018924763839e1" y3="1.438220050038e1" z3="-1.705408713470e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.695120556792e1" y3="1.406320740136e1" z3="-1.739103150503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.235657274181e0" y3="1.003159643972e1" z3="-1.405247302550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.760464901099e0" y3="8.963771196820e0" z3="-1.528784861899e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348442481880e1" y3="9.909634886512e0" z3="-1.407151895928e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.776221685914e0" y3="8.715794102697e0" z3="-1.362908192423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042935987944e1" y3="8.868784017225e0" z3="-1.419203833052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782364796611e1" y3="6.802288514613e0" z3="-1.402941246503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.849910850823e0" y3="2.491681166040e0" z3="-1.289252477450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.549714052041e0" y3="2.452612617742e0" z3="-1.322074808419e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393157853947e1" y3="2.539022297635e0" z3="-1.430721655515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.369089956536e0" y3="1.365463746370e0" z3="-1.376916221952e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.952010798739e0" y3="1.039854378256e0" z3="-1.490305689709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659702104211e1" y3="4.755519111215e-1" z3="-1.457115518867e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0264,-.0202,.0428;-1.162,.6862,.1101;-1.1418,2.1365,-.1376;.0615,2.8955,.1582;2.5284,-.0315,.2143;1.2779,.654,-.1253;1.283,2.1495,.1171;2.538,2.8612,.3106;4.9869,-.0207,.1251;3.7352,.697,.2588;3.7274,2.1353,.2493;4.9281,2.8617,-.0869;7.42,-.0173,-.0301;6.2374,.6587,.0822;6.225,2.0977,-.0897;7.4307,2.8424,.209;9.8766,-.0092,.1632;8.6558,.7395,-.2216;8.6164,2.1569,.2986;9.8609,2.8704,.3211;12.3056,.0004,.1402;11.0831,.7053,.2781;11.0877,2.1513,.3461;12.2557,2.8776,.2857;14.7224,.0349,.0461;13.5204,.7172,.0613;13.4711,2.1621,-.0891;14.7468,2.8857,.2017;17.2041,.0314,-.131;15.9813,.753,-.0867;15.9653,2.1635,.2227;17.209,2.8478,.2915;19.7035,.0281,.1328;18.4732,.74,.1491;18.4389,2.1024,.2238;19.6677,2.8793,-.0749;.0387,4.2714,.118;-1.2147,4.9702,.1422;-1.2111,6.3905,.2551;.0166,7.0855,.2486;2.5182,4.2867,.2197;1.2848,4.9772,.1097;1.2618,6.3626,.1378;2.4885,7.0487,.2206;4.9525,4.2831,.1874;3.7481,4.9563,.3096;3.7476,6.3669,.3251;4.9454,7.069,.2255;7.3987,4.2538,.1548;6.1538,4.9799,.1845;6.1848,6.4164,.2423;7.4013,7.1026,.1793;9.8679,4.253,.1723;8.6266,4.9571,.1363;8.594,6.3688,.1783;9.8488,7.0384,.1818;12.2819,4.2645,.2965;11.0746,4.9588,.2526;11.0496,6.3656,.245;12.2888,7.1026,.2946;14.7609,4.3414,.1982;13.5069,4.9976,.1872;13.5131,6.3843,.236;14.7444,7.1095,.2761;17.243,4.2897,.1828;16.0141,5.0211,.0915;15.9687,6.4257,.103;17.2135,7.1559,-.104;19.6759,4.3134,.1984;18.4476,4.9726,.0897;18.4502,6.4205,-.1191;19.7083,7.1265,.1758;-.0035,8.4975,.1976;-1.2309,9.2204,.2892;-1.2265,10.6437,.211;-.0017,11.3574,.1751;2.4893,8.448,-.0112;1.2354,9.1961,-.1703;1.241,10.6609,-.1381;2.4597,11.3482,.1692;4.8542,8.4622,-.1359;3.6772,9.2597,.1252;3.691,10.7009,.252;4.9123,11.391,.2089;7.365,8.5309,-.0594;6.1213,9.2351,-.2209;6.1533,10.6775,.1625;7.3779,11.3444,.2083;9.7977,8.509,-.0354;8.5754,9.2571,.1642;8.6345,10.6387,.2187;9.8548,11.3508,.1977;12.3176,8.4765,.2219;11.0769,9.2022,-.121;11.0837,10.6536,.1403;12.2824,11.3701,.0995;14.7907,8.5246,.2586;13.5233,9.219,-.018;13.5206,10.6786,-.1805;14.7767,11.3831,.1343;17.2287,8.5793,.2411;15.9808,9.2628,.3454;15.9812,10.6783,.2887;17.2026,11.3729,.1477;19.6622,8.5188,.2606;18.4241,9.2534,.2329;18.4277,10.6462,.1499;19.6493,11.3448,.1117;.0009,12.7616,.1552;-1.2407,13.4792,.1824;-1.2695,14.8844,.1752;-.0166,15.5091,-.1899;2.4741,12.7377,.1852;1.2489,13.4411,.0375;1.3523,14.8562,-.3345;2.5055,15.6435,.2331;4.9324,12.8079,.1431;3.7019,13.4798,.1842;3.7062,14.9259,.2837;4.9416,15.602,.3091;7.3775,12.77,.23;6.1608,13.4844,.1882;6.161,14.8741,.2537;7.3702,15.5558,.2457;9.8212,12.7502,.1652;8.5874,13.4637,.2237;8.5851,14.868,.2383;9.8246,15.5941,.1322;12.3002,12.7755,.1113;11.0661,13.4775,.1004;11.0779,14.9022,.21;12.3039,15.5741,.2504;14.7547,12.7882,.1762;13.5232,13.4981,.1662;13.5267,14.8874,.236;14.7573,15.6308,.2679;17.1929,12.8077,.0555;15.9721,13.521,.1444;15.9837,14.9462,.2261;17.2083,15.664,.224;19.6463,12.7841,.1312;18.4314,13.5239,.15;18.4358,14.9411,.2838;19.6532,15.6318,.2519;-.0102,17.0354,-.1957;-1.2576,17.7812,.1154;-1.2207,19.1826,.0729;.0489,19.8786,.0701;2.4848,17.0072,.1569;1.2683,17.7539,.0261;1.272,19.1237,.0489;2.5281,19.8358,.0943;4.9036,16.9982,.2034;3.7205,17.7044,.1216;3.7457,19.1182,.0411;4.9643,19.8451,.0116;7.385,16.9636,-.0466;6.1327,17.6863,-.1329;6.1768,19.1452,-.02;7.4082,19.8501,.0257;9.8488,17.0182,.1138;8.6256,17.715,.0419;8.6338,19.1152,.0247;9.8602,19.8483,.0542;12.315,16.9666,-.1364;11.0619,17.7117,.0194;11.0745,19.1184,.0157;12.3096,19.8554,.0211;14.7912,17.0319,.1999;13.5539,17.7124,-.1007;13.5363,19.1643,-.028;14.7397,19.8826,.0457;17.2123,17.0342,.1701;15.9933,17.7261,.116;15.9874,19.1496,.0258;17.2061,19.8261,-.0118;19.6682,17.0319,.202;18.4346,17.7114,.1427;18.444,19.1203,.0489;19.6812,19.8759,.0604;-.0769,16.3681,-1.4049;6.5256,17.0622,-1.5244;12.9389,16.9937,-1.4878;1.6953,14.4557,-1.3814;10.1892,14.3822,-1.7054;16.9512,14.0632,-1.7391;1.2357,10.0316,-1.4052;6.7605,8.9638,-1.5288;13.4844,9.9096,-1.4072;3.7762,8.7158,-1.3629;10.4294,8.8688,-1.4192;17.8236,6.8023,-1.4029;-1.8499,2.4917,-1.2893;5.5497,2.4526,-1.3221;13.9316,2.539,-1.4307;1.3691,1.3655,-1.3769;8.952,1.0399,-1.4903;16.597,.4756,-1.4571;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3623414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6527262</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2711964</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35891.8057325</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.1707439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8484514</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6953233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.6557926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2086099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1227028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.8630381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3583535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9009152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.8499796</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2759480</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8646439</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.5641443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2698170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8844115</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.1541280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3204620</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8558669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.4623196</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2754768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9306305</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.0142871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3114899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9351191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6966706</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2398863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8600985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.1434905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2733225</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8698369</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0298800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2824651</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8674461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9840944</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2821385</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8749027</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9214269</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3072643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8597814</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9040359</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2818549</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8642181</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0031719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2781339</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8626405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9200555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2808995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8610131</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8795261</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2822430</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8610905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8865768</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2847860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8601400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9245737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2845246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9406571</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2845974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8592996</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9483819</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2839298</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8593278</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9483587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2844972</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8596335</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9493842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2844102</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594016</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9512127</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2842888</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8595012</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9514967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843875</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594693</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9502875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2844408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8595093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9502767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9500938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9500367</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9501029</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594827</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9501531</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.8594559</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9501321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2843581</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.859310</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.270987337549e-1 -5.291595117744e-1 5.454731008190e-1 -1.000870613660e0 5.221457932259e-1 -1.894712346460e-1 5.407193688839e-1 -7.661804056879e-1 1.247232067941e0 -1.361269998963e-1 -7.394238655310e-1 -6.179751290946e-1 5.374008069613e-1 -1.595119774983e-1 -5.106699333325e-1 1.110474476747e0 2.312763020111e0 1.182814600892e-2 6.469159946205e-1 -5.410213443710e-1 -1.305876486948e0 -3.573399642205e-1 -3.562833627160e-1 -3.326178645664e-1 -4.594569265698e-1 7.741051100556e-1 2.695633584738e-1 4.375093003852e-1 -3.761959221969e-2 -5.052034373496e-1 -7.999919053698e-1 -5.907461581817e-1 -4.209523278258e-2 3.066515354981e-1 -5.178330893992e-1 3.604837851798e-1 -4.120630652990e-1 -5.658958232136e-1 6.536057404173e-1 -1.709280437515e0 -2.115502817686e-1 7.057683157791e-2 4.518861366013e-2 2.917185683208e-1 -2.690121560716e-1 -4.929054856856e-1 7.305473463620e-1 -4.249638891254e-1 5.498875526469e-1 2.707065353169e-2 
2.257983229505e-1 7.735167845778e-1 3.568472171412e-1 1.606176072447e0 1.004133721480e0 -3.590233392869e-1 -2.493769702446e-1 -3.541914774835e-1 -1.420571862740e0 9.206239543552e-2 -8.538279687560e-3 -1.904575806850e-1 9.428607359236e-2 -3.814172897796e-1 -2.184536620539e-1 -3.101988491821e-1 -1.236415780238e0 -2.832619316252e-1 8.073441132135e-2 5.689025761625e-1 -8.617685171091e-1 -2.266327179198e-1 -9.438427153418e-2 -8.793299992979e-1 4.650100819189e-2 -3.467145352482e-1 -8.291123545874e-1 5.660674960249e-1 1.541120753837e0 1.192576367330e0 -8.566520578272e-1 -2.344757467405e-1 3.469904501852e-1 -1.391362096210e0 2.364147785346e0 -1.486088969234e0 -9.908762623170e-1 -1.965457994026e0 6.588730211228e-1 -1.204270762826e0 1.616386995008e0 1.291720448120e0 2.953026559175e-1 -8.820747590198e-1 -3.292071975099e-1 -3.910290941612e-1 5.449051423444e-2 -4.174532005159e-1 -2.902963078333e-1 -4.849375346693e-1 -5.001613703035e-1 -2.302804256166e-1 4.156234548727e-3 1.648381522360e0 -1.212391033074e-1 
-1.570988793663e0 -4.501082755351e-1 1.396518175290e0 -5.069424636183e-2 -3.262495010716e-1 2.199606365558e-1 2.899371346184e-1 4.013118166655e-1 3.986228570672e-1 1.463845305166e-1 2.771834472862e-1 -2.562558046134e-1 2.264554252617e-1 7.803448658394e-1 -3.413512989443e-1 -6.398321108102e-1 -1.190029012305e0 3.233435533346e-1 -8.720025000888e-2 -5.510911156297e-1 5.191995964756e-1 8.630855312299e-2 8.255612225960e-1 4.458927609542e-1 1.990009040346e-1 9.882820449539e-1 -2.003028099445e-1 4.198521389726e-1 -2.155272124030e-1 3.451473063491e-2 -4.334100436868e-1 8.639861036687e-1 7.255085965666e-2 -5.825919472562e-1 2.173670802142e-1 -1.423192930190e-1 -4.861116175209e-1 4.005309853806e-1 -1.955557307653e-1 -2.495385941721e-2 1.758030759751e-1 7.117473608119e-2 1.369366499912e0 9.124483040161e-2 3.159258277232e-1 -3.234423158026e-1 -1.044082860339e0 -2.309420083398e-1 -3.720781622148e-1 -9.199905308663e-2 -4.635655282234e-1 -1.144617994989e0 5.471004489798e-1 7.613885456757e-1 -4.997533135345e-1 
-2.512897458824e-1 4.419234554536e-1 1.029291069674e0 1.707817182828e-1 -9.750099044086e-2 -1.025400330386e0 1.415473433678e0 -3.937005638230e-1 1.963770582526e-1 4.873052624882e-1 -3.846887470471e-1 4.019310237068e-2 1.601213059317e-1 1.018234215748e-1 3.415325298752e-1 8.787864503474e-1 7.372526155356e-2 -1.568970478950e-2 6.629776016605e-2 -1.759979767576e-1 1.421112983711e-1 -1.065707681015e0 -5.762406996421e-2 1.154218050655e0 -4.318366900386e-1 5.741039758575e-1 3.898694860960e-1 8.350662289615e-1 4.491508457642e-1 6.932814725029e-1 -2.277046842654e-1 -5.265134183804e-1 -4.352231579937e-1 -6.143171705316e-1 -2.968525222333e-1 -1.310850498305e0 -2.480337673483e-1 6.833997707885e-1 -6.024792053948e-2 -3.773861418372e-1 4.584629659089e-1 -2.053690581130e0 9.736781799743e-1 -1.005837689193e-1 3.407964169181e-1 -7.899718485988e-1 -8.343915570770e-1 -1.628980504338e-1 4.114682223721e-1 8.630577153433e-1 2.010945697744e0 -1.163164387738e0 -5.680488855737e-1 -9.035957352617e-1 -3.356235070747e-1 
1.026671440160e-1 -4.033518141026e-1 -2.909978536065e-1 -3.169545317504e-1 1.345075277972e0 -1.079948370502e-1 -4.647485700176e-1 -1.584971759182e-1 3.841459781530e-1 -8.825080875453e-2 -8.679735573022e-1 7.269170359686e-1 -2.337528726245e-1 -3.945853279244e-1 -2.432427717706e-1 1.814365145926e0 -4.303789872049e-1 -1.068552404261e0 -4.041569147488e-1 -3.340711054486e-1 5.549347851348e-1 8.579453313376e-1 1.679832202355e0 1.057994350794e0 4.419983557461e-1 -1.508869959442e-1 4.655553044773e-1 1.700976504562e-1 -2.553430152188e-1 -1.140136130979e-2 -6.639644695401e-1 -2.896335337902e-1 -9.072559254876e-1 -1.506958054526e-1 9.732870422396e-1 -3.530271571921e-1 -2.712362095725e-2 6.551317406217e-1 -9.510247433630e-1 -7.693212341545e-1 -7.073500422541e-1 1.311379080818e0 -1.391101169368e0 -7.837236322566e-1 -4.503465813707e-1 -4.854134775301e-1 -2.750233359166e-1 1.803228808517e-1 4.330919366815e-2 4.998213522862e-1 -1.253876239683e0 -8.867261143644e-1 7.377504728803e-1 4.855670685416e-1 -9.357706736937e-3 
-1.387175617587e0 -6.599059581406e-1 -1.949279879550e-1 3.109844112180e-1 4.019492052138e-1 1.051247562117e-1 -1.250007376103e0 4.565124695354e-1 -8.382839948649e-1 5.297923581347e-1 8.031589931192e-1 -9.703304674650e-2 6.078687288712e-1 3.582150743820e-1 -3.808854123880e-1 -1.016414364704e0 -1.200529419980e-1 -9.813505325221e-2 -1.027299613128e0 4.816517864979e-1 -1.001625465722e-1 1.112731370006e0 -1.136426958818e0 -4.204999298202e-1 5.988215259977e-1 2.630344659372e-1 3.473762817170e-1 -2.638082177441e-1 1.793551842412e-1 -9.086115595198e-2 -1.416734409699e0 -5.415759957879e-1 -1.226511552875e-1 5.439151544450e-1 -1.063664682827e0 -5.626817440261e-1 -3.576291205707e-1 4.387624532659e-1 -7.563413711745e-1 4.947927077436e-1 4.093839567347e-1 7.397292787519e-2 1.987406734371e-2 7.235500503183e-2 -1.473492322272e-1 9.094572554255e-1 -7.565591743917e-1 2.297905074412e-3 -4.700469078442e-1 1.446496448658e0 2.744533232199e-1 6.605169512492e-1 9.047637014677e-1 4.649216656834e-1 -4.129546231789e-1 
-4.491131700343e-1 -6.397423911352e-1 9.172079746159e-2 1.488073618940e-1 2.165259837113e-1 9.824487193075e-1 -5.914465074871e-1 -4.505694548295e-1 3.389810861592e-1 2.771474774630e0 -7.295272913257e-1 9.652307430392e-1 6.561373051678e-1 -3.924470057584e-2 3.382572055381e-1 -3.097085075676e-1 5.502280587293e-1 -3.572221931302e0 4.977381376204e0 1.275159936145e1 -4.551749610345e-1 -1.052089550628e0 5.048047273504e-1 -8.452690466450e-1 -8.616794573047e-1 6.931865058524e-1 -6.056487813956e-1 4.113337787558e-1 4.791649213232e-1 3.955595298150e-4 -8.627692022408e-1 1.749070373140e-2 -6.903194257526e-1 -5.741804446680e-2 -2.263359448091e-1 -1.084915100607e-1 -3.942666721333e-1 5.604021866222e-2 1.344255070274e-1 -1.537918068622e-1 2.733932382027e-1 -3.640538619155e-1 3.757980009274e-1 1.970047125573e-1 1.029271684018e0 2.793184956640e-1 -5.982937044528e-2 1.093533989582e0 2.385754316965e-1 3.050035537816e-1 3.919651608965e-1 -1.922737933113e-1 3.020527785059e-1 1.675258831247e-1 4.047482733720e-1 8.195006115433e-2 
2.717972953145e-1 -8.371505907821e-1 -9.220003772742e-1 -3.805382569868e-1 5.379066177478e-1 2.769350425232e-1 -8.061652288357e-1 -7.486539504658e-1 2.529910173025e-1 -7.343389943563e-2 -3.625255995087e-1 -5.827480886242e-1 -1.952359014020e-1 -3.974275133747e-1 1.783850959904e-1 -4.999165265066e-2 1.542951332776e-1 -1.718165566642e-1 8.333107548888e-2 -1.288703277044e0 2.045533069402e-2 -9.108191995836e-2 1.100693982007e0 1.582768935923e-1 1.856854867348e-1 -3.753457402736e-1 -1.217389811910e-1 1.028666472002e0 -2.458740898599e-1 -5.923961468428e-2 -6.633317451459e-2 -2.045718569230e-2 -4.675447122246e-1 -2.581027760800e-2 1.615107968508e-2 4.782664450120e-2 -8.673927609308e-2 -2.023863460814e0 4.556353447254e-1 -5.343353137707e-1 -5.423332297315e-1 3.512232331412e-1 3.034405534428e-1 -2.929397930359e-1 2.269940255841e-1 -1.867155867989e-1 -7.447015596655e-1 -3.939022027915e-1 6.369951456481e-1 -1.373136983829e0 4.677729820865e-2 3.706949769799e-1 8.710127845426e-1 1.631764353573e0 6.496509102680e-1 
-1.266583215342e0 -1.811437303044e-1 1.147865240911e0 -2.046192318132e-1 3.629507977516e-1 -1.172468167179e0 -1.785951926970e0 -1.604657583736e-1 -3.961230254311e-1 1.567205558889e0 4.208568811483e-3 -2.320430533065e-1 -1.027600918859e0 7.251747317144e-2 3.439288475598e-1 8.705323443899e-1 1.118715004906e-1 3.084852721739e-2 -3.750489730558e-1 4.151702333953e-1 7.206995681470e-1 -2.163017365250e-1 1.809600381030e-1 -3.283423557864e-1 2.694480609550e-1 3.821155031870e-1 -6.811846776209e-1 7.009137748087e-1 1.544102679591e-1 1.096397476302e-1 -1.562761684247e-1 4.290278901449e-1 -1.910340715625e-1 4.192221883500e-2 -1.424043285279e0 -8.889459979883e-2 -1.858057279610e-2 -1.522836704010e0 8.826059766763e-1 3.118674829232e-1 -2.196363289072e-1 -1.063453591429e0 -1.018994902340e0 -5.284676866987e-1 -1.951290249134e-1 -5.899844571450e-2 -4.222279796870e-1 -6.576074244224e-2 3.961760032751e-1 -2.130961895501e-1 2.868257294572e-1 1.329591299391e-1 -3.752666687342e-2 -1.834846014026e-2 -5.069123678067e-1 
2.487794472462e-1 -6.680527902215e-1 -2.007549714298e-1 -6.743641648857e-1 7.319568620116e-2 3.307707902331e-1 -6.349976419602e-2 3.428985481871e-1 3.158702135510e-1 6.127850619301e-2 -4.108431357919e-2 -3.557514221840e-1 6.429582095936e-2 -6.575087942830e-1 -3.212028041646e-1 -3.690096324252e-1 5.363141272032e-1 1.664811814462e-1 -1.182342893197e0 -2.270607407851e-1 1.989071851687e-1 -1.067349428914e-1 2.901985456797e-1 -2.108381310853e-1 -2.733898029147e-1 -8.572548995902e-2 5.450521269901e-1 1.489276027294e-1 -4.943737969549e-1 9.530672992425e-1 2.685532226722e-1 7.377996054991e-2 4.093466488497e-1 1.098311888023e-1 3.785471161428e-2 1.510495974469e-1 1.847721327288e-1 2.961393936648e-1 1.509708535815e0 -2.623810322785e-1 6.811146603379e-1 1.382027149796e0 6.949064869943e-2 1.355403120095e-1 1.225356820424e0 1.081255017724e-1 -1.241640167419e0 -2.768124521924e-2 3.194511592608e-1 -7.311306119377e-1 -1.091404784176e0 -1.577221937466e0 1.380045906917e0 1.387362008776e0 2.803523443265e0 1.297447277000e-1 
1.814100763711e0 1.626215627106e0 2.152040852660e0 -5.747155386142e0 -1.340520703291e1 5.992416570492e-1 9.711882465393e-1 1.325726229893e0 -7.752232527252e-1 -1.009860896059e0 7.292798705821e-1 -2.962460926082e-1 -1.058343195950e0 -6.516443346060e-1 2.203918013194e-1 -3.860290192306e-1 1.818167523404e0 4.299172739414e-1 -4.211000404752e-1 7.848114553907e-1 1.877246843999e0 7.103524625389e-1 -5.313443170409e-2 9.952197980844e-2 -3.728378149615e-1 1.646311819355e0 2.921120541038e-1 4.059012696059e-1 5.314449442962e-1 4.687810111538e-2 5.016823899917e-1 -2.251675594769e0 6.371953451883e-2 3.495776996290e-1 -3.462174611315e-1 1.900617007792e-1 -1.904332128746e-1 1.532226729273e0 -2.378460895593e-1 7.512294845691e-1 1.095958197868e0 -1.910202302061e-1 3.129688811095e-1 -2.219871539462e0 1.989632211189e-1 2.955718337530e-3 1.719528280550e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">5.337513757096e-2 -1.535700345673e-1 1.654807603860e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.340520703291e1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.099908194127e0</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.340520703291e1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022566383215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726201426661e-1 5.200312450418e-1 4.452963760559e-1 7.416441803221e-1 4.325078741667e-1 5.308977602876e-1 1.947956114396e-1 5.163843150261e-1 5.010252476287e-2 3.586402726155e-2 4.082132213851e-3 3.029326146265e-2 4.804693250838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014324517248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928978538952e-1 5.113588819788e-1 4.733620272443e-1 7.615350018032e-1 4.573717806117e-1 4.707461698556e-1 1.778973961389e-1 5.093487183655e-1 4.481237847151e-2 2.521930156976e-2 4.636849238169e-3 3.613938338249e-2 4.899877469295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010965107211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030658796550e-1 5.754183199442e-1 3.831037700084e-1 6.062529538108e-1 3.859941884244e-1 5.481610939311e-1 3.005490785223e-1 5.128622724653e-1 5.258579832095e-2 6.379218503061e-2 6.115836630407e-2 6.110628135832e-2 5.691491943518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034792938927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017029268495e-1 5.039590371256e-1 4.508284305966e-1 7.749684581838e-1 4.838461003362e-1 5.130086896007e-1 1.785658147421e-1 4.642029971154e-1 5.078384550485e-2 3.546727909304e-2 6.098038018690e-3 2.537334049499e-2 4.598798126543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013726520260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945760550314e-1 5.158711525920e-1 4.752927560883e-1 7.522893725055e-1 4.695585126229e-1 4.965722445647e-1 1.716925147131e-1 4.769131808811e-1 4.802807917619e-2 3.351346810412e-2 5.989512673228e-3 2.672303935465e-2 4.670663195251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981088858801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.649848312446e-1 6.044248947123e-1 3.755436854586e-1 5.682962523594e-1 3.766194176805e-1 5.097515300111e-1 3.061496057301e-1 5.669484401322e-1 5.639277690685e-2 6.579215823106e-2 6.643308474176e-2 6.783965520975e-2 5.191252638272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925930683150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.371519856067e-1 5.785315204688e-1 4.407477935991e-1 5.797580942543e-1 4.200597533792e-1 4.907218644903e-1 2.237258647042e-1 5.322904063781e-1 4.849679473597e-2 3.739492845918e-2 4.388085050318e-2 4.692740508263e-2 4.624342148845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016763008299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946785090585e-1 5.093466750098e-1 4.620583574455e-1 7.846656025528e-1 4.554914395616e-1 4.907218634731e-1 1.735233010509e-1 4.838304007486e-1 4.788428608937e-2 3.194917741375e-2 4.705649574666e-3 3.024547979447e-2 4.766226652619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987172436308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887116228717e-1 5.139362234549e-1 4.590462532886e-1 7.538708914462e-1 4.395309038392e-1 4.960743843781e-1 1.738131855615e-1 4.997473752321e-1 4.779505705562e-2 3.228920708598e-2 3.438935033447e-3 3.304312441625e-2 4.587527264417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994246982157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900003066479e-1 5.131590491319e-1 4.490552678518e-1 7.624938672533e-1 4.639218327884e-1 4.889785249593e-1 1.747565033870e-1 4.897552259324e-1 4.562601032429e-2 3.113619471987e-2 3.331340205956e-3 3.395122943593e-2 4.808162951887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999025555923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955252887956e-1 5.153510491805e-1 4.417107677838e-1 7.166750590776e-1 4.876486591805e-1 5.111654616736e-1 1.845353208472e-1 4.798995806085e-1 4.621636792886e-2 3.565569704056e-2 6.888716681714e-3 2.860181349953e-2 4.915177362459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992100039586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856077678738e-1 5.847339521289e-1 3.881781656472e-1 5.789432653924e-1 3.893885647074e-1 5.479752736585e-1 3.065968979615e-1 5.241889199614e-1 5.039101094179e-2 6.326909589483e-2 6.278007382745e-2 5.528265574973e-2 5.476439584077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004283615581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937164494386e-1 5.192457782950e-1 4.346762444360e-1 7.187672004229e-1 4.589666851540e-1 5.221980948656e-1 1.807249268253e-1 5.136853492735e-1 4.647596861389e-2 3.253386909956e-2 5.509773770838e-3 2.826069594128e-2 4.952257944487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014721878531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855975368058e-1 5.152798072016e-1 4.547610204330e-1 7.585844239863e-1 4.457083430604e-1 4.855007850161e-1 1.849728427278e-1 5.216887041584e-1 4.534278297107e-2 2.594001326471e-2 4.484091050123e-3 3.520321860299e-2 5.165830925250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974420938290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923261238679e-1 5.908001755182e-1 3.715852060164e-1 5.881744969866e-1 3.793345528323e-1 5.622924507160e-1 2.870997241620e-1 5.196861440108e-1 5.164557500811e-2 6.086264161972e-2 5.993937206153e-2 5.726481303839e-2 5.340966245233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034539132218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911023959884e-1 5.065400218728e-1 4.381801232521e-1 7.597001819155e-1 4.776172350468e-1 5.091836619512e-1 1.999897786150e-1 4.872088775049e-1 4.906519721836e-2 3.370259765291e-2 6.112930248423e-3 2.565291188201e-2 5.048321906962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990282574137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001314334266e-1 5.295863581146e-1 4.510880793899e-1 7.093566655471e-1 4.984072950159e-1 5.017233766923e-1 1.646297830132e-1 4.772638390693e-1 4.409624148555e-2 3.180736416382e-2 1.074741847627e-2 2.405223519205e-2 4.739248455030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037717104261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.565492781704e-1 6.025413374637e-1 3.705167976248e-1 5.724275636408e-1 3.588136989755e-1 5.211663635776e-1 3.474187030206e-1 5.409570919824e-1 5.429891271959e-2 9.326436760975e-2 8.476256010025e-2 8.949407167267e-2 4.550635770314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995824470738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942665198432e-1 5.409885494700e-1 5.485471861324e-1 6.867094760240e-1 4.589582460465e-1 4.376657384167e-1 1.639171014866e-1 5.025240317916e-1 4.644621037527e-2 2.147544285067e-2 1.211029057185e-2 3.750521850176e-2 4.471045922728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984721148345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826570143093e-1 5.176506772757e-1 4.377690578145e-1 7.293686840983e-1 4.338034884643e-1 5.175519499206e-1 1.910339647575e-1 5.071902771451e-1 4.965305524356e-2 3.503142242971e-2 4.734349288932e-3 3.146154576845e-2 4.681566182876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987774962537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781750030870e-1 5.185018214439e-1 4.428799311315e-1 7.481248919337e-1 4.399854393502e-1 5.073866636706e-1 1.785691153003e-1 5.099396944174e-1 4.733030821348e-2 3.131875334150e-2 2.910167139447e-3 3.532659503543e-2 4.732657847247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997324640976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894576083419e-1 5.133134046068e-1 4.478917854926e-1 7.470940483225e-1 4.596291244621e-1 4.945437872100e-1 1.803853677633e-1 4.983019191694e-1 4.517531060862e-2 3.218376953460e-2 4.158201246316e-3 3.533673476493e-2 4.985357945294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990666670156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753773448835e-1 5.214039639672e-1 4.336595770044e-1 7.403274852715e-1 4.540533691369e-1 5.084931267944e-1 1.830696502381e-1 5.084648260954e-1 4.574363432990e-2 3.390584285309e-2 2.576827633364e-3 3.424088519948e-2 4.935013674877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013410169676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784548996760e-1 5.212832596909e-1 4.368356192512e-1 7.369888435384e-1 4.653440746800e-1 5.216256344401e-1 1.890514006729e-1 4.984501188821e-1 4.757462546290e-2 3.399258085075e-2 6.899984377826e-3 2.865925288441e-2 4.824987526880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010793384835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968067775542e-1 5.085484838290e-1 4.464093119848e-1 7.582727970647e-1 4.525759618767e-1 5.030071905778e-1 1.800766565902e-1 5.013370293681e-1 4.708368501076e-2 3.299729025180e-2 5.051265372205e-3 3.043633116960e-2 4.819060418484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009970529679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932316524104e-1 5.141808581986e-1 4.410509571385e-1 7.512895578756e-1 4.482935096078e-1 5.049452586269e-1 1.771605403166e-1 5.168518613285e-1 4.730270144231e-2 2.770796073584e-2 4.952493159743e-3 3.491083076883e-2 4.809234806969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962289836654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.411903985485e-1 6.196498624853e-1 3.682356273200e-1 5.513263530085e-1 3.835081990064e-1 5.505993808803e-1 3.134465821111e-1 5.241768606535e-1 4.870124339234e-2 7.014195003383e-2 7.103973720869e-2 6.710887796922e-2 5.316476403637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937064486417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.580507333491e-1 5.762205565078e-1 4.479290243775e-1 6.095733075463e-1 4.605633824098e-1 5.090376017135e-1 1.863781318607e-1 4.938289353706e-1 4.654161613049e-2 3.704146466652e-2 2.808178690006e-2 3.651658570007e-2 4.730135988485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950681314800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.787533365863e-1 6.000269801179e-1 3.784894465252e-1 5.714563868563e-1 3.947766932987e-1 5.470967451107e-1 2.757694799234e-1 5.361609533447e-1 4.789378536368e-2 5.685098032123e-2 5.694737318945e-2 5.297345201042e-2 5.348570215193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949560670812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.558403172387e-1 6.133656677031e-1 3.826459729808e-1 5.390951894849e-1 3.701501683946e-1 5.612309092118e-1 2.945126879543e-1 5.574853758665e-1 4.926462515573e-2 5.665553028976e-2 6.193827759717e-2 5.535101242555e-2 5.202493650888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025815782609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122490738067e-1 4.993515095815e-1 4.703609896046e-1 7.653568923453e-1 4.521452138405e-1 4.763798606669e-1 1.819716804777e-1 5.030741384956e-1 4.705662952814e-2 2.630066084587e-2 8.099472922356e-3 3.438502762803e-2 4.908463286540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991464803618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950370620124e-1 5.125519746107e-1 4.586330892921e-1 7.655824206424e-1 4.597519198015e-1 4.832440210163e-1 1.631281202069e-1 4.897312357167e-1 4.591611566357e-2 3.253804799557e-2 2.500911763254e-3 3.577721714973e-2 4.707266774710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994847279125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791341229689e-1 5.168696129378e-1 4.534303912227e-1 7.576160458777e-1 4.345673257437e-1 4.978780195242e-1 1.786508697638e-1 5.109146904251e-1 4.747423839044e-2 3.379505221951e-2 2.392153347191e-3 3.484372805676e-2 4.728102864743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011767125330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921524649407e-1 5.111391471844e-1 4.627537883450e-1 7.415626373583e-1 4.642894850293e-1 5.045712543006e-1 1.884946507221e-1 4.811172884840e-1 4.978804980413e-2 3.411807199341e-2 6.063052961567e-3 2.994049159783e-2 4.577674260830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015630485509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994818599480e-1 5.080873508200e-1 4.552717362082e-1 7.582233058610e-1 4.879726466906e-1 5.078605089691e-1 1.820201316573e-1 4.575622702520e-1 5.057798738926e-2 3.411893252746e-2 5.450051763962e-3 2.524667165750e-2 4.375703176413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005935175386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.161377106015e-1 5.697213987705e-1 3.864332352818e-1 6.041764510239e-1 4.014944962976e-1 5.428835687090e-1 2.915926566615e-1 5.071506242995e-1 5.087993140306e-2 6.483237341152e-2 6.550177295062e-2 5.209964296714e-2 5.303131300793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994049407668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751530011222e-1 5.193508298697e-1 4.532983478853e-1 7.464979080951e-1 4.345507107338e-1 5.088555634699e-1 1.837040499488e-1 5.052144457810e-1 4.894130663953e-2 3.672147698386e-2 2.311693231722e-3 3.398184116338e-2 4.546823274412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999658924160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750712551447e-1 5.195945405893e-1 4.497540684680e-1 7.558475088557e-1 4.406302079494e-1 4.985382047402e-1 1.813822460307e-1 5.132941830419e-1 4.657634725506e-2 3.288990061133e-2 2.671328699574e-3 3.533196941389e-2 4.807716335991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995435468956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713653695862e-1 5.222625934812e-1 4.399639848445e-1 7.512792596066e-1 4.465104954130e-1 5.120143028202e-1 1.773662397581e-1 5.076097959111e-1 4.760783124980e-2 3.576366323268e-2 1.981432367480e-3 3.401758713334e-2 4.769291355139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000162035877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871250718837e-1 5.141163233867e-1 4.517268400940e-1 7.676790310218e-1 4.470458728123e-1 5.003943943223e-1 1.709773378132e-1 4.986613141977e-1 4.772980430144e-2 3.458756622019e-2 1.923487355886e-3 3.175794601896e-2 4.643704644895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985688980781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795353486254e-1 5.218289336749e-1 4.512535605376e-1 7.293069325424e-1 4.347535002648e-1 5.031977592736e-1 1.775061937230e-1 5.201020603103e-1 4.631910167491e-2 3.596348345141e-2 2.734347413731e-3 3.499705860601e-2 4.819070068314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995005810918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707344411858e-1 5.195452448678e-1 4.429047182070e-1 7.641263957115e-1 4.348284359321e-1 5.118622302945e-1 1.808727785253e-1 5.078458096649e-1 4.857709721203e-2 3.286746346494e-2 2.026740875062e-3 3.254353838020e-2 4.627091659647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985951527828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705813716359e-1 5.258505052396e-1 4.419142959868e-1 7.286359098761e-1 4.436573529945e-1 5.216820496899e-1 1.746176540334e-1 5.072951219579e-1 4.883237858909e-2 3.852391875487e-2 2.067539479380e-3 3.632972357825e-2 4.596370601205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034278237137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933312604401e-1 5.016791017682e-1 4.588723202473e-1 8.119331630010e-1 4.468937534773e-1 4.710756427794e-1 1.825140844299e-1 5.066466766900e-1 4.472391487173e-2 2.798672714316e-2 4.949549445401e-3 3.460513989001e-2 4.906690295319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008553540287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825142168949e-1 5.167126571779e-1 4.586697084901e-1 7.340411701823e-1 4.349622617711e-1 4.898026415532e-1 1.941823875023e-1 5.323803437242e-1 4.710571698890e-2 2.696165393547e-2 5.250830389412e-3 3.675882807052e-2 4.921112360718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999794788853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.617691019158e-1 5.253057025558e-1 4.351924252172e-1 7.479676640046e-1 4.321527739574e-1 5.172119767611e-1 1.912098466741e-1 5.220490151045e-1 4.789040634236e-2 3.279517685110e-2 1.952807863744e-3 3.534542811987e-2 4.895246348580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986408762532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755364468319e-1 5.224399821554e-1 4.476398120106e-1 7.340535362448e-1 4.430356343212e-1 5.042038173586e-1 1.807870542577e-1 5.088640208125e-1 4.706067840535e-2 3.427036426238e-2 2.754521635074e-3 3.842329649284e-2 4.733959774393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038505226043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844935593432e-1 5.062661791684e-1 4.738389722907e-1 7.934945797102e-1 4.366386788597e-1 4.609912733634e-1 1.947322188892e-1 5.258670560800e-1 4.558267508041e-2 2.483645956967e-2 6.162375035838e-3 3.608033354883e-2 4.952086510376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984736738142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848473634475e-1 5.178532784226e-1 4.497399451112e-1 7.461894976265e-1 4.425582815450e-1 5.044435636366e-1 1.700702093586e-1 5.039760231958e-1 4.763406155093e-2 3.580775400974e-2 2.597379231021e-3 3.218318999036e-2 4.683619101573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989757940418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845436470077e-1 5.169933225335e-1 4.402166309551e-1 7.544067627787e-1 4.452281929331e-1 5.048887830400e-1 1.739545120788e-1 5.079840753707e-1 4.753871697295e-2 3.164368830991e-2 2.516667126122e-3 3.235408182354e-2 4.748885948822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987117449986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676971466953e-1 5.258709668766e-1 4.515457498600e-1 7.384669739786e-1 4.350779789540e-1 4.979729711624e-1 1.788094323840e-1 5.214934272190e-1 4.629581923719e-2 3.167338949534e-2 2.099070866812e-3 4.171743420103e-2 4.839708905559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036931149268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890977858395e-1 5.034854142761e-1 4.605193534469e-1 8.055017835758e-1 4.525398574156e-1 4.760527464813e-1 1.807321028977e-1 5.061476460485e-1 4.620847302275e-2 2.939003981725e-2 5.105033934975e-3 3.432436514034e-2 4.782654737108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995450412369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.670383117590e-1 5.233836494316e-1 4.413209181500e-1 7.422332469623e-1 4.398023024918e-1 5.203824381909e-1 1.881900322794e-1 5.088964342328e-1 4.850112981704e-2 3.428336820089e-2 2.931978210420e-3 3.201354405847e-2 4.647305858413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993289784548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811392977092e-1 5.157233929193e-1 4.396525992471e-1 7.678161273210e-1 4.364727645183e-1 5.055513950712e-1 1.755716626454e-1 5.111509780538e-1 4.733518168142e-2 3.137970690056e-2 1.950444886700e-3 3.211014380668e-2 4.743608978742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992966921631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762497541755e-1 5.208940325679e-1 4.457314438589e-1 7.347272220661e-1 4.370818284754e-1 5.148012211733e-1 1.757286507757e-1 5.162073079548e-1 4.844833485720e-2 3.614495654470e-2 1.522719018473e-3 3.787526564078e-2 4.755418452197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014484837206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039914880126e-1 5.047943945247e-1 4.766106537322e-1 7.671144463350e-1 4.498015346462e-1 4.621427419990e-1 1.729496013555e-1 5.155495145227e-1 4.502835335754e-2 2.696822538677e-2 4.968252388402e-3 3.476165331168e-2 4.980397763397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998132576458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656206937115e-1 5.247803508119e-1 4.410383116879e-1 7.412662673314e-1 4.391967448164e-1 5.175848439986e-1 1.893893118671e-1 5.112061320404e-1 4.940264030266e-2 3.603290309410e-2 2.920182957474e-3 3.291776121913e-2 4.677643261934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987471927304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634455056480e-1 5.256116124528e-1 4.232064071348e-1 7.369687894436e-1 4.299550924279e-1 5.246400279132e-1 1.869930351885e-1 5.293790225484e-1 4.721631290689e-2 3.392535963062e-2 1.879384892143e-3 3.507400775382e-2 4.917736936363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992025780458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682857020420e-1 5.242862282550e-1 4.396148565047e-1 7.393493222803e-1 4.341692804311e-1 5.163538783164e-1 1.862008671198e-1 5.171884209047e-1 4.860487407339e-2 3.441413198154e-2 2.448360952175e-3 3.390856041579e-2 4.720129718130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988824519915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721395653228e-1 5.223639132015e-1 4.403196032200e-1 7.381645105067e-1 4.471630031231e-1 5.162626394832e-1 1.863714147105e-1 4.995588913291e-1 4.959755822845e-2 3.663877381937e-2 2.098901306281e-3 3.250447227703e-2 4.564127338663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997432871108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044452473681e-1 5.071692492241e-1 4.531528619804e-1 7.613458840633e-1 4.416214118292e-1 4.790433294585e-1 1.726315309869e-1 5.138213542850e-1 4.526733498932e-2 3.137365666991e-2 4.525201093479e-3 3.389431673852e-2 4.914149242113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993399113339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710043969788e-1 5.235601790409e-1 4.447218698599e-1 7.361181199150e-1 4.392901170024e-1 5.159115468942e-1 1.859287822377e-1 5.092745194837e-1 4.817536468770e-2 3.521362681927e-2 2.997004976002e-3 3.469217334708e-2 4.651141209672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991727908507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735743411309e-1 5.208887750007e-1 4.342662373340e-1 7.492205940025e-1 4.413654074097e-1 5.232864527450e-1 1.788056952060e-1 5.055174204378e-1 4.977220192179e-2 3.527615284804e-2 1.829033424171e-3 3.205998554323e-2 4.586561150351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005125317580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829679402869e-1 5.162252013696e-1 4.510583833066e-1 7.677415395588e-1 4.514725369219e-1 4.993352892242e-1 1.735764319520e-1 4.971963466176e-1 4.713523148085e-2 3.650932783433e-2 2.307820145455e-3 3.264742668695e-2 4.695184219511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998751921354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834577912604e-1 5.160900041899e-1 4.495663851940e-1 7.500546496879e-1 4.563511295895e-1 4.988635050826e-1 1.763078840452e-1 5.016633110354e-1 4.693060993562e-2 3.280663459072e-2 2.939529920264e-3 3.640331425160e-2 4.731717257067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993936917134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797192615232e-1 5.177077609825e-1 4.588919088017e-1 7.560994698245e-1 4.414833942605e-1 4.983437116158e-1 1.775821283864e-1 4.998169909748e-1 4.808516343242e-2 3.335749875833e-2 3.305260951653e-3 3.401060425598e-2 4.553376336634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003706672407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065774396392e-1 5.053950220169e-1 4.441678904098e-1 7.490703734889e-1 4.567384931997e-1 5.083610629816e-1 1.811455355614e-1 4.909945188727e-1 4.782603916778e-2 3.342101329215e-2 5.578340400387e-3 2.753738192137e-2 4.689356145470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975413817235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.733626855483e-1 5.982368598455e-1 3.890034915949e-1 5.607826752801e-1 3.845835023300e-1 5.513744964974e-1 2.973513910599e-1 5.409667632842e-1 4.927540556402e-2 5.841246056224e-2 6.406971028829e-2 5.439076644803e-2 5.360360893205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022058150699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797412650798e-1 5.180896307170e-1 4.845440986603e-1 7.690559645503e-1 4.460274004850e-1 4.652209018752e-1 1.763211489849e-1 5.186616015830e-1 4.612541655396e-2 2.507867878481e-2 4.448232780714e-3 3.973461355149e-2 4.900919709288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011281427757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926751638152e-1 5.111479399394e-1 4.587437199870e-1 7.454569004388e-1 4.442050175803e-1 4.834764981762e-1 1.878416901292e-1 5.219146371811e-1 4.642818531886e-2 2.648560154843e-2 4.946083723826e-3 3.866868348363e-2 4.929130643564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970143408080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.786097636183e-1 5.970753684051e-1 3.786817207820e-1 5.737705289233e-1 3.876367029702e-1 5.515219224723e-1 2.897782286277e-1 5.354056005661e-1 4.926400350880e-2 5.820945680567e-2 6.145203656207e-2 5.456595285384e-2 5.417212198451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009850461369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988300679617e-1 5.070558497552e-1 4.450083399599e-1 7.556442472145e-1 4.657034454061e-1 5.095174366212e-1 1.867568964610e-1 4.812107153338e-1 4.759831345063e-2 3.279971620297e-2 5.542071948795e-3 2.744534323908e-2 4.673801781384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019463270160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128782127769e-1 4.989274648155e-1 4.713316018375e-1 7.791946064931e-1 4.692063809826e-1 4.890578274360e-1 1.746032569271e-1 4.656907482976e-1 4.830859731146e-2 3.248856409712e-2 6.071530618529e-3 2.775762223713e-2 4.394685632957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994332164003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761825728233e-1 5.210152579705e-1 4.436543880162e-1 7.544615790117e-1 4.525201929025e-1 5.050151641899e-1 1.753694223620e-1 5.016036401717e-1 4.688967517568e-2 3.460782746311e-2 2.128747939836e-3 3.275063129014e-2 4.813306468643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994068410178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800306079725e-1 5.176649879537e-1 4.439274218870e-1 7.577182771448e-1 4.494242611877e-1 5.054144324875e-1 1.752132629556e-1 5.011154549229e-1 4.658719025853e-2 3.354192807847e-2 2.817043321336e-3 3.243568251107e-2 4.817785949630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007212710200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012459272868e-1 5.102602959685e-1 4.688325832625e-1 7.574271458741e-1 4.570048991689e-1 4.987856814190e-1 1.709953832516e-1 4.829486384395e-1 4.844936176203e-2 3.319740916923e-2 5.054727148312e-3 2.726685184369e-2 4.574380560579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911949316337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.545694194949e-1 5.700196922485e-1 4.281093672449e-1 5.868875573133e-1 4.119150879114e-1 5.486025910294e-1 2.057423330243e-1 5.030565304656e-1 5.191471808301e-2 3.862816087517e-2 2.306876980290e-2 4.158084642975e-2 4.785424241363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981992390300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025801530300e-1 5.768247142614e-1 3.836390820197e-1 5.906713906891e-1 4.232207308942e-1 5.216340533988e-1 2.895561209924e-1 5.267174795032e-1 5.679536821675e-2 5.404862224339e-2 5.303503850946e-2 5.506605375425e-2 4.820358278714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008950293101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.685928538304e-1 5.988307665505e-1 3.804712991402e-1 5.606594634808e-1 3.797766941306e-1 5.268028070407e-1 3.149616596263e-1 5.749829740550e-1 5.621273362263e-2 5.600073033847e-2 7.104525025213e-2 7.145354153725e-2 4.915951949576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014498188291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833376935987e-1 5.147060113589e-1 4.654157158781e-1 7.388773091665e-1 4.408031622822e-1 5.084078103133e-1 1.914882030691e-1 5.054613611794e-1 4.833241423669e-2 3.513300980582e-2 5.668664860879e-3 2.997645953851e-2 4.689037300327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.901977701366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014353251998e-1 5.937095266062e-1 4.182492137952e-1 5.257482612187e-1 3.833837259314e-1 5.487585113017e-1 2.634056171302e-1 5.230393258002e-1 5.240596488989e-2 4.587610951702e-2 3.803026829795e-2 5.672297444121e-2 5.121287723681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974273364861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.756970355320e-1 6.344898925158e-1 3.845783663835e-1 5.671943130660e-1 4.893554993856e-1 5.748347117659e-1 2.081289247179e-1 4.821657768788e-1 4.902062514269e-2 6.189044110457e-2 5.758093157186e-2 3.832253854664e-2 5.101430825015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023078574616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834847419248e-1 5.068158358328e-1 4.485477137133e-1 8.009365351650e-1 4.508754023479e-1 4.699636995967e-1 1.876233022100e-1 5.116069806357e-1 4.397721179655e-2 2.494537480970e-2 4.299050069365e-3 3.780277931254e-2 5.219994720112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987713919897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783979485209e-1 5.199979201276e-1 4.473668229931e-1 7.391541853483e-1 4.415875400616e-1 5.085186335010e-1 1.772462023159e-1 5.078243444618e-1 4.835368032542e-2 3.328255802984e-2 2.011297418258e-3 3.754772110699e-2 4.642506568605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927197752766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905318997412e-1 5.969450384142e-1 3.986044698191e-1 5.312597263010e-1 4.100496041348e-1 5.531649519754e-1 2.700101745119e-1 5.308570258414e-1 4.641686846931e-2 5.226552300009e-2 5.262328462695e-2 4.464169595583e-2 4.982748997525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980441538713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.757381384411e-1 5.996453928177e-1 3.997679085254e-1 5.814708419465e-1 3.859169712949e-1 5.347126834126e-1 2.964029340745e-1 5.168696706131e-1 5.113565840630e-2 6.220309892951e-2 6.454321959388e-2 5.840320155804e-2 5.363181909960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025288299631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130643721971e-1 5.000678020349e-1 4.983345381152e-1 7.863956931606e-1 4.539159859464e-1 4.407746394805e-1 1.699440264269e-1 5.055767057283e-1 4.427898336127e-2 2.436356566983e-2 6.377545088057e-3 3.421730676365e-2 4.797713565835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986434086294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807745339578e-1 5.206793630476e-1 4.483788024183e-1 7.372964098363e-1 4.365384136514e-1 5.038457008170e-1 1.785725426365e-1 5.145265968262e-1 4.702704037498e-2 3.391989787066e-2 2.448321165357e-3 3.454698949184e-2 4.787947419992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940225313767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992277317062e-1 5.929437001093e-1 3.984708553494e-1 5.659656533008e-1 3.945210357690e-1 5.362212721606e-1 2.618289354828e-1 5.351611393423e-1 4.689587283373e-2 5.210216061808e-2 5.569053034656e-2 4.966649211627e-2 5.152993463208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031632554903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974901016505e-1 5.073910491460e-1 4.426027132758e-1 7.783849257671e-1 4.849946358089e-1 5.149984123729e-1 1.771708254212e-1 4.632717795561e-1 4.977717376714e-2 3.143085173640e-2 9.031574276224e-3 2.846043818725e-2 4.662807393747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986907932966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724950183705e-1 5.231692653144e-1 4.489370172690e-1 7.269324387683e-1 4.370345276794e-1 5.113867387337e-1 1.894868952443e-1 5.085921825848e-1 4.856547644068e-2 3.706823929811e-2 2.808447776267e-3 3.401870637875e-2 4.641297910774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994935548602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.632528089660e-1 5.230867254974e-1 4.355327656096e-1 7.552328315176e-1 4.368738098021e-1 5.164004057284e-1 1.874396510246e-1 5.108979787788e-1 4.869935000190e-2 3.455331342019e-2 2.429048809124e-3 3.365505159183e-2 4.688180785434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042782478983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097039459514e-1 5.047942781856e-1 4.703296496974e-1 7.829895832060e-1 5.007414753898e-1 4.982665864704e-1 1.653572552782e-1 4.481575488144e-1 5.009643771012e-2 3.110463277200e-2 8.846617595735e-3 2.666566850081e-2 4.572879941097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966384112687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.799146391846e-1 5.956626884785e-1 4.040303953318e-1 5.504237695234e-1 3.777305965938e-1 5.327357962712e-1 3.024859409864e-1 5.354789993605e-1 4.901321956377e-2 6.081961262003e-2 6.351983538355e-2 6.061148820330e-2 5.395713118627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023557247134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.070565868866e-1 5.039368152072e-1 4.720991636674e-1 7.768488631443e-1 4.617348897680e-1 4.711445917128e-1 1.696289982614e-1 4.994066773473e-1 4.632123938314e-2 2.675001722943e-2 5.303142029023e-3 3.573386803084e-2 4.759239446612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021802806457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950926099901e-1 5.090508098739e-1 4.592952077319e-1 7.605976425516e-1 4.502307489898e-1 5.047199283419e-1 1.803468233963e-1 4.980287154053e-1 4.768789679830e-2 3.557121748502e-2 4.888325786169e-3 2.886666934630e-2 4.742621076045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008598584382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988696189522e-1 5.064901841810e-1 4.577126280124e-1 7.731477094501e-1 4.573485035708e-1 4.969966378878e-1 1.729174002152e-1 4.825651331918e-1 4.836096064514e-2 3.366328286363e-2 5.365023269736e-3 2.907261004489e-2 4.608889209769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952743496537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977248806433e-1 5.895087664699e-1 4.009673715803e-1 5.512962300634e-1 4.074793171025e-1 5.246916589034e-1 2.750785285775e-1 5.453189051132e-1 5.153333510165e-2 4.414407182087e-2 6.105937606515e-2 5.692222004069e-2 4.701883505535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991757088086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.685112851533e-1 5.990117825600e-1 3.795428278772e-1 5.696611468996e-1 3.993577944347e-1 5.208764386020e-1 3.067027854397e-1 5.510442604027e-1 5.775248355678e-2 6.216935773418e-2 6.336854589284e-2 6.373325772195e-2 5.002512181132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005838482423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996112399076e-1 5.081723967985e-1 4.622167501621e-1 7.546884594073e-1 4.557350583427e-1 5.004849135973e-1 1.801218745959e-1 4.840385635400e-1 4.736884376840e-2 3.378422186322e-2 5.755657117480e-3 2.751374997585e-2 4.634675334663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003706070083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935122505342e-1 5.129790314039e-1 4.739781724998e-1 7.393991157343e-1 4.448650420282e-1 4.702236128014e-1 1.840161801595e-1 5.218757987877e-1 4.566388691246e-2 2.536524251104e-2 5.888228992581e-3 3.654844203462e-2 4.939106568331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998255208279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699421117825e-1 5.234961723560e-1 4.446226504987e-1 7.567341164803e-1 4.542479114609e-1 5.066490479504e-1 1.780762465544e-1 4.979270182047e-1 4.768069607472e-2 3.434608584793e-2 2.279931579482e-3 3.447162752056e-2 4.778159196895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994664962561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658982158874e-1 5.257285618935e-1 4.387083228052e-1 7.424901810025e-1 4.511464919084e-1 5.097487047232e-1 1.849940139901e-1 5.088608503466e-1 4.653876798928e-2 3.397664123381e-2 3.133166429652e-3 3.479564210538e-2 4.864540224626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997749520621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859458982788e-1 5.119703416466e-1 4.433814539547e-1 7.727356584806e-1 4.514509841288e-1 4.980654872513e-1 1.760074079878e-1 5.005306310840e-1 4.599445642347e-2 2.753186138110e-2 3.248965628090e-3 3.332990606364e-2 4.755646831230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991918409241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737746632860e-1 5.219264668917e-1 4.427655370149e-1 7.441598933091e-1 4.416297847806e-1 5.147427142825e-1 1.812608719426e-1 5.061606770313e-1 4.904067214889e-2 3.424260879802e-2 2.534465307227e-3 3.332690122653e-2 4.635315322118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994675586033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.610117254112e-1 5.272051978313e-1 4.351433279048e-1 7.354444976385e-1 4.324832216430e-1 5.220404823009e-1 1.929899479722e-1 5.202874936331e-1 4.926006119308e-2 3.475190403592e-2 2.611022670963e-3 3.367311988652e-2 4.777358391135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986717116496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704406357291e-1 5.227912626316e-1 4.377267530314e-1 7.418232649769e-1 4.307684638901e-1 5.176145276646e-1 1.802622436411e-1 5.195608321768e-1 4.797654279143e-2 3.427328430217e-2 1.910660896341e-3 3.399568055986e-2 4.757296420421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989685960028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839320325434e-1 5.181180096383e-1 4.511332558204e-1 7.492039117867e-1 4.481837215357e-1 5.008403330223e-1 1.685790810580e-1 5.062415468879e-1 4.653712566659e-2 3.381585136515e-2 2.068283545564e-3 3.329925605205e-2 4.773355110610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013113313303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892926974167e-1 5.100926611059e-1 4.579011621553e-1 7.720721420112e-1 4.471881304578e-1 4.979287059976e-1 1.774594240401e-1 4.946423112907e-1 5.064490426727e-2 3.412628600301e-2 3.173608461735e-3 3.137886869824e-2 4.721241139748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989916235748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759330497461e-1 5.206193805378e-1 4.429586969594e-1 7.495371221796e-1 4.402509021148e-1 5.131072274486e-1 1.771108409127e-1 5.043766662714e-1 4.857159212834e-2 3.656919363526e-2 1.478020690692e-3 3.306708769145e-2 4.633645543197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012281183355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893891044907e-1 5.100678010521e-1 4.634281343797e-1 7.558925299468e-1 4.606048901736e-1 4.991878443845e-1 1.883769634726e-1 4.802419451627e-1 4.807633076312e-2 3.234461046368e-2 6.438420857957e-3 3.060940344611e-2 4.762320476131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979467914987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713463132056e-1 5.544645860029e-1 4.355267909280e-1 6.368061000365e-1 4.033135044345e-1 4.489047112239e-1 2.395690706088e-1 5.440128089702e-1 5.166445368988e-2 4.908472724840e-2 5.087556971791e-2 4.389384894570e-2 5.000542997532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013686857014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939577396820e-1 5.099768305549e-1 4.379766127639e-1 7.576392158070e-1 4.480101734288e-1 5.168731527114e-1 1.853458107611e-1 4.949329102234e-1 5.037304745754e-2 3.613106059778e-2 5.155660212446e-3 3.058129213238e-2 4.673335068143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927125673704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.624166089252e-1 5.612353582584e-1 4.857236569503e-1 5.932912836233e-1 4.101618631338e-1 4.892911950797e-1 1.857404115481e-1 5.480046088134e-1 4.983114641192e-2 2.669618961113e-2 2.515792996533e-2 4.319342502799e-2 4.638199635538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.175945518102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.467121911326e-1 5.410062297218e-1 3.780556642852e-1 6.111942896548e-1 3.975003019060e-1 5.153257012616e-1 3.502696453129e-1 5.195641220984e-1 6.690330907451e-2 9.448861238479e-2 9.227540356387e-2 1.019657752416e-1 6.068427246355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026006682402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912838062468e-1 5.253603061114e-1 4.688185887007e-1 7.262541539858e-1 5.537704021193e-1 5.040462101014e-1 1.792879585737e-1 4.281958793959e-1 4.670844033205e-2 3.055488219085e-2 6.890266084557e-3 2.108239845629e-2 4.375339010299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988072124418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.654855989505e-1 5.257521450009e-1 4.419904951140e-1 7.424405162013e-1 4.265393665807e-1 5.096358901648e-1 1.823236633387e-1 5.295821595612e-1 4.697370261722e-2 3.056233663822e-2 1.936631667479e-3 3.541259175976e-2 4.943702682334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984011637029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946625010616e-1 5.145873406953e-1 4.477739801661e-1 7.406439517918e-1 4.413160137938e-1 5.008399067085e-1 1.729011592283e-1 5.066565028929e-1 4.651772870676e-2 3.281856264577e-2 4.089114122251e-3 3.352549093343e-2 4.767938428246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993136825255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895791022769e-1 5.132846998932e-1 4.383341074566e-1 7.483956442285e-1 4.401948020884e-1 5.006295728010e-1 1.807831997598e-1 5.156776216436e-1 4.512079534324e-2 3.038979824446e-2 3.741153431513e-3 3.531916562132e-2 5.168716246659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992113179342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756875516273e-1 5.202928420080e-1 4.463697169613e-1 7.419734312995e-1 4.335200780205e-1 5.095028187385e-1 1.840750461229e-1 5.130961550360e-1 4.834258336850e-2 3.367461095536e-2 3.433938090079e-3 3.494830133797e-2 4.719610577601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991450171160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715653945869e-1 5.202709311455e-1 4.316147950885e-1 7.610970232611e-1 4.334008268250e-1 5.134086350249e-1 1.794331820700e-1 5.181083283651e-1 4.696457559600e-2 3.223143912387e-2 1.835327916523e-3 3.348127181714e-2 4.803844033903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994900596125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642536229940e-1 5.246512319877e-1 4.358530715757e-1 7.444368636388e-1 4.322083109639e-1 5.238552459746e-1 1.869825679495e-1 5.176893269676e-1 4.824131974301e-2 3.394182979174e-2 2.032484256341e-3 3.350807597752e-2 4.724664430442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991857284463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644040123530e-1 5.253889295419e-1 4.276735758369e-1 7.245130254765e-1 4.344720703351e-1 5.274143727787e-1 1.994699557209e-1 5.185355279174e-1 4.884162041781e-2 3.564543091151e-2 3.547780513913e-3 3.497570249950e-2 4.697528016031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011693803845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769215003021e-1 5.196247113453e-1 4.558092002874e-1 7.482502848715e-1 4.343272943889e-1 4.871932523456e-1 1.908562452054e-1 5.297897883477e-1 4.633702202877e-2 2.899434403305e-2 7.468533299575e-3 3.707931774205e-2 4.904230964767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991325059984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920273836832e-1 5.185398024475e-1 4.231270679281e-1 7.343229840550e-1 4.427980125407e-1 5.287566489626e-1 1.806399003251e-1 4.990254268884e-1 4.793046890249e-2 4.017219689697e-2 7.838034499936e-3 2.978808267421e-2 4.635905017959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986193725164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771214360524e-1 5.237818040740e-1 4.315938822076e-1 7.108585593213e-1 4.283878228865e-1 5.228561395879e-1 1.914241960512e-1 5.258058630023e-1 4.800887344650e-2 3.486519206964e-2 5.827951367865e-3 3.741758475463e-2 4.824442034187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995939843024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823503676587e-1 5.207981421956e-1 4.345993671669e-1 7.320054108656e-1 4.256894750496e-1 5.190658685753e-1 1.922808885714e-1 5.162955208827e-1 4.865122233174e-2 3.155704944774e-2 7.146042897526e-3 3.844001648999e-2 4.706047089104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933792228412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.562460751062e-1 5.609210727095e-1 4.115217604103e-1 6.421323463087e-1 4.360408169308e-1 5.398747450710e-1 1.760308736772e-1 5.224164511965e-1 4.757603370187e-2 4.165600291062e-2 1.522309267882e-2 3.511272632719e-2 4.904023138358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004517625336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755818823663e-1 5.154205562368e-1 4.419202679170e-1 7.801208774547e-1 4.395814305297e-1 5.077115254770e-1 1.808813694281e-1 5.024480382715e-1 4.831300826163e-2 3.463155643783e-2 2.406623123572e-3 2.883426490665e-2 4.666622492561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939431271247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.500079606003e-1 5.585377561095e-1 4.186440211451e-1 6.609227851676e-1 4.135695428349e-1 5.229446922723e-1 1.913512555222e-1 5.363916147625e-1 4.816518922926e-2 3.776950513001e-2 1.568512872577e-2 3.774035661240e-2 4.770146313497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969486931459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.374211716403e-1 5.711626717248e-1 4.391690012161e-1 6.617724983759e-1 4.134263233698e-1 5.182711492933e-1 1.947808279934e-1 5.396637872212e-1 4.899499609686e-2 3.582774909967e-2 1.721945846661e-2 4.306820071907e-2 4.870909624153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029595499132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834445241228e-1 5.178409719231e-1 4.893888747184e-1 7.753502401017e-1 4.482323484804e-1 4.640500214896e-1 1.841606325289e-1 5.074687698830e-1 4.668411565458e-2 2.481250917371e-2 8.767458775687e-3 3.214058938591e-2 4.725444289448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006710060592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797631320391e-1 5.150046678328e-1 4.400371898415e-1 7.745504162710e-1 4.422202949003e-1 5.107249313250e-1 1.787695595508e-1 5.027815772955e-1 4.882971655824e-2 3.575905446913e-2 2.174965595679e-3 2.945621379991e-2 4.663834111294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987179875973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726425708966e-1 5.225625923440e-1 4.347651678063e-1 7.400231942780e-1 4.416866297388e-1 5.218567143849e-1 1.768355517644e-1 5.089000723277e-1 4.850543542199e-2 3.462449391094e-2 1.976080782917e-3 3.668247799138e-2 4.611889432489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979846923473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712442499554e-1 5.264287186897e-1 4.291740450721e-1 7.109539858039e-1 4.436376518175e-1 5.269153150515e-1 1.877682221150e-1 5.105950536647e-1 4.930865433630e-2 3.659513287746e-2 3.652857770596e-3 3.710706946157e-2 4.646596685711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995448399477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764840312545e-1 5.182469387595e-1 4.438451953967e-1 7.559944751818e-1 4.367882131570e-1 5.076921076367e-1 1.877577389615e-1 5.056033111720e-1 4.839665003800e-2 3.453770883392e-2 3.279718911555e-3 3.058444525711e-2 4.623786491690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.950691201736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.529229991612e-1 5.576216133276e-1 3.984408014620e-1 6.629069636062e-1 4.426780551796e-1 5.434203130891e-1 1.869547745087e-1 5.180746600111e-1 4.663409411597e-2 4.131643219648e-2 1.594101408066e-2 3.403200782619e-2 4.974747317132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948690392565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.400425577890e-1 5.672472656371e-1 4.152606228443e-1 6.470311460487e-1 4.199347055970e-1 5.384223101716e-1 1.925225206183e-1 5.379744128469e-1 4.918238033734e-2 3.710680942541e-2 1.616100242921e-2 3.932177423881e-2 4.848288458107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972890080062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680850748115e-1 5.408231745343e-1 4.260011822759e-1 6.935572745975e-1 4.196981581547e-1 5.150335885890e-1 1.902795426695e-1 5.391341391422e-1 4.700506352923e-2 3.404724632993e-2 1.254362877295e-2 3.755768222241e-2 4.912432443236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979695388924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.672409742646e-1 5.313876543136e-1 4.122772515151e-1 7.012554280585e-1 4.316549976850e-1 5.457168057218e-1 1.995781354023e-1 5.142684547752e-1 4.998919907513e-2 4.063637872779e-2 8.225105885677e-3 3.081825196504e-2 4.664675153436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996053528604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822520390854e-1 5.143176223922e-1 4.363220361520e-1 7.724587369719e-1 4.507360982317e-1 5.031375586464e-1 1.736530481771e-1 5.045810653643e-1 4.627842507617e-2 2.982721841601e-2 2.117987202511e-3 3.258193239474e-2 4.778976049398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982657171163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899523481776e-1 5.227906221905e-1 4.361297444048e-1 7.184140745334e-1 4.280000506601e-1 5.132635031562e-1 1.861530371567e-1 5.146369088043e-1 4.807703340975e-2 3.111071625514e-2 1.049236231231e-2 3.719356470640e-2 4.644320539548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991429724183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854066713607e-1 5.207723434899e-1 4.442788869446e-1 7.283984203602e-1 4.360207966578e-1 5.048760173373e-1 1.837697980115e-1 5.176334800262e-1 4.735662653112e-2 3.179808776855e-2 6.498751286403e-3 3.662484123413e-2 4.799500317470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994840877314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.602511090162e-1 5.266711429237e-1 4.291403178896e-1 7.393615547602e-1 4.410489449051e-1 5.237162222294e-1 1.942716195257e-1 5.132240597678e-1 4.781611364659e-2 3.517690826943e-2 2.376024329002e-3 3.360155707815e-2 4.818530297353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030063029494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.246163386062e-1 5.654189075290e-1 4.097518884930e-1 6.252643549532e-1 3.994922633316e-1 4.841784973793e-1 2.840979012037e-1 5.378685032564e-1 5.887570156855e-2 5.685284361529e-2 6.726883482730e-2 6.861342491676e-2 4.776356981386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007310025721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033682884690e-1 5.087556021699e-1 4.593066765605e-1 7.541333424069e-1 4.811682446055e-1 5.045603164665e-1 1.719811292467e-1 4.665137593717e-1 4.859085907851e-2 3.274199408894e-2 5.086938710374e-3 2.593966919591e-2 4.516320535056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999998678487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766817073957e-1 5.184726690182e-1 4.451368608002e-1 7.575434137948e-1 4.395646490765e-1 5.093647114135e-1 1.772876310702e-1 5.119982872865e-1 4.768277856763e-2 3.399145056707e-2 1.670363652025e-3 3.221039390034e-2 4.839376194434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995562644980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833539687666e-1 5.148341089113e-1 4.497519027844e-1 7.625299254172e-1 4.453153751290e-1 5.089297194693e-1 1.701619193259e-1 4.957284015873e-1 4.931263601343e-2 3.680154350449e-2 1.926010326669e-3 3.190291532505e-2 4.501421841938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998875809022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666839490766e-1 5.234534293917e-1 4.435889106024e-1 7.445101740756e-1 4.408907164633e-1 5.228279343484e-1 1.876164790930e-1 5.003439428494e-1 5.254406742769e-2 3.568589827453e-2 3.075715765403e-3 3.181375367093e-2 4.584083798329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007080854792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049200229301e-1 5.063477254702e-1 4.688400747537e-1 7.514986527908e-1 4.620637981414e-1 5.033057781555e-1 1.711817522329e-1 4.791476198629e-1 4.949221618771e-2 3.499559894098e-2 4.364166680156e-3 2.666580218688e-2 4.425764645827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012626650347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830299003542e-1 5.140937761727e-1 4.487585396098e-1 7.713386642743e-1 4.502851629256e-1 5.151987308399e-1 1.735853175407e-1 4.909729726194e-1 5.082716012935e-2 3.670187437514e-2 1.547415333737e-3 3.182589890469e-2 4.446123726739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990596977110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850865816961e-1 5.161612946816e-1 4.457258330776e-1 7.587417628523e-1 4.422051578935e-1 5.041710645839e-1 1.711055456574e-1 5.054050189636e-1 4.791315056428e-2 3.298573385861e-2 2.505314521653e-3 3.182813372081e-2 4.676238503880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010473808489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816364475416e-1 5.207134823748e-1 4.443749093058e-1 7.314140595598e-1 4.650678485555e-1 5.109687604066e-1 1.932283940049e-1 4.964139293163e-1 4.748200121948e-2 3.244099187107e-2 8.536242848290e-3 3.067312624398e-2 4.752361524113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994053475857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718895073360e-1 5.194837467853e-1 4.295748942073e-1 7.442338328167e-1 4.383722514033e-1 5.165485412311e-1 1.883468720727e-1 5.208161496716e-1 4.660811029347e-2 3.140739359443e-2 2.574490466993e-3 3.484395399615e-2 4.935373198249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986912679287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787612026222e-1 5.218835852355e-1 4.396069427068e-1 7.371843059335e-1 4.476613642597e-1 5.138010311447e-1 1.736025104728e-1 5.086426697822e-1 4.777749223505e-2 3.492286834697e-2 2.083237022267e-3 3.321018939698e-2 4.777528012807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996753357794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715831738347e-1 5.208938949427e-1 4.385087769586e-1 7.485886091334e-1 4.393326980325e-1 5.154524365625e-1 1.839924866419e-1 5.140995647321e-1 4.839462383649e-2 3.299406793239e-2 2.060178365940e-3 3.343092016446e-2 4.742192665693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908131745948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030775125283e-1 5.934186173113e-1 4.175207616924e-1 5.444086415219e-1 3.906515044279e-1 5.404929249385e-1 2.498331311200e-1 5.389967451003e-1 4.907428793311e-2 4.315928889071e-2 4.185439364813e-2 4.775013674455e-2 4.789380009030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931210554197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.559281185059e-1 6.159660577502e-1 3.707682368906e-1 5.505427393659e-1 3.936856790619e-1 5.536654418884e-1 2.792962091638e-1 5.401251309563e-1 4.711164108190e-2 6.214702266194e-2 5.684501744899e-2 5.074803523144e-2 5.438122418936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011319102353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024110005923e-1 5.058722840139e-1 4.529285768937e-1 7.734569762476e-1 4.534072141554e-1 4.844290459363e-1 1.675888944816e-1 5.095623399576e-1 4.660669088261e-2 2.833396347525e-2 3.769628465097e-3 3.384993516593e-2 4.910255208541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990138928361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773799635745e-1 5.192213200333e-1 4.428295697826e-1 7.553149773777e-1 4.427472853248e-1 5.104029868642e-1 1.748867212479e-1 5.036258245821e-1 4.918986505990e-2 3.364964861122e-2 2.262840387081e-3 3.222144294957e-2 4.640648256648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002022061740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704660661149e-1 5.209415020022e-1 4.370582936346e-1 7.599163299289e-1 4.419595242460e-1 5.063285574239e-1 1.853720942412e-1 5.167177994587e-1 4.688630341930e-2 2.805719547827e-2 1.902646083925e-3 3.665244815084e-2 4.976330155734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008193068349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890992566775e-1 5.105602723648e-1 4.428108345390e-1 7.708190264737e-1 4.561561205329e-1 5.113361712273e-1 1.760271128266e-1 4.882470053128e-1 4.868959509629e-2 3.269011300365e-2 3.702293203201e-3 3.112721956808e-2 4.692804752310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985931660902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810842457089e-1 5.205320040113e-1 4.395928159839e-1 7.388696823836e-1 4.442346100278e-1 5.147354667855e-1 1.734994342118e-1 5.084091386305e-1 4.835566662244e-2 3.445450458252e-2 1.966458057291e-3 3.359351857980e-2 4.660411531704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997759726717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832678774341e-1 5.166465326939e-1 4.487621945241e-1 7.513863088016e-1 4.509739395892e-1 5.063317755818e-1 1.770066427163e-1 5.005801731292e-1 4.981373562236e-2 3.290409914382e-2 2.926852554728e-3 3.008945369330e-2 4.707014123260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962934392439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.474162773223e-1 6.170673746961e-1 3.815740337430e-1 5.458362859614e-1 3.649703850886e-1 5.564179100280e-1 3.056420742885e-1 5.475098010756e-1 5.294180213387e-2 6.223726083035e-2 6.934257232894e-2 6.231024350626e-2 4.966837143575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997203741262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970153335867e-1 5.124978624009e-1 4.430357116778e-1 7.443390048512e-1 4.592901081694e-1 5.129247838391e-1 1.713095366112e-1 4.938789965974e-1 4.785401338070e-2 3.337119852531e-2 4.657141964854e-3 2.955972118481e-2 4.747032847243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985630726783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798666937130e-1 5.199751006175e-1 4.354710305462e-1 7.457761940329e-1 4.490395573026e-1 5.134145299283e-1 1.742297984115e-1 5.048380422430e-1 4.814553084878e-2 3.175503482223e-2 2.114243605863e-3 3.386574111520e-2 4.713922959559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989033155786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834546644053e-1 5.172287764392e-1 4.510121574855e-1 7.529845407696e-1 4.422169642159e-1 5.007419350941e-1 1.748996921192e-1 5.055361891174e-1 4.739705769853e-2 3.225222796819e-2 2.431013150332e-3 3.229125206448e-2 4.658668525821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019712286082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831261214618e-1 5.154054730948e-1 4.508401901239e-1 7.544847567557e-1 4.617284561402e-1 5.054185804043e-1 1.867114503187e-1 4.941030609032e-1 4.721315498184e-2 3.407682733039e-2 6.619736125566e-3 3.238760596869e-2 4.759687247247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916798968744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.082787100645e-1 5.872427327113e-1 3.844296989319e-1 5.622969740441e-1 4.208066396151e-1 5.457637165002e-1 2.487281510641e-1 5.274495770178e-1 4.608025518471e-2 5.266110489463e-2 4.044813990816e-2 4.073837297211e-2 5.187489583552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017721610676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913344224229e-1 5.085946365170e-1 4.539726666576e-1 7.725581215014e-1 4.544579474611e-1 4.837578653015e-1 1.763259344709e-1 5.126283671268e-1 4.630865638331e-2 2.929171215638e-2 3.454055905600e-3 3.523642385684e-2 4.980080091445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995621637950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845537107863e-1 5.159527071347e-1 4.467589716788e-1 7.627727330633e-1 4.510469133485e-1 5.022327438250e-1 1.708415206878e-1 4.974502601357e-1 4.758781493027e-2 3.395475431802e-2 2.382767835525e-3 3.371456292884e-2 4.637217727725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997473279732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.509857341490e-1 5.292578931194e-1 4.275760193715e-1 7.369723385124e-1 4.241017849359e-1 5.337644056444e-1 2.004622996461e-1 5.278030699323e-1 4.893863582766e-2 3.329723021220e-2 2.110590595711e-3 3.429419225381e-2 4.790908553129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991838447419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687431777239e-1 5.221809493855e-1 4.347127677060e-1 7.469699638344e-1 4.350402414351e-1 5.119375539998e-1 1.869792614176e-1 5.201576588000e-1 4.679239885605e-2 3.255392983831e-2 2.343916185746e-3 3.557041658582e-2 4.785621165079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996457152740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830552986178e-1 5.165495400129e-1 4.542598167041e-1 7.563682522464e-1 4.448364177114e-1 4.981912851920e-1 1.730780106554e-1 5.052703103119e-1 4.692678085050e-2 3.373643967248e-2 2.415706302262e-3 3.458789437789e-2 4.718140008516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012766497187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080007021568e-1 5.044453192574e-1 4.663923569936e-1 7.679093365792e-1 4.555091323745e-1 4.728738271427e-1 1.641674886510e-1 5.122909040120e-1 4.531574385425e-2 2.693529235977e-2 3.903760919430e-3 3.539743113547e-2 4.962520175100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996344874091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.648542391740e-1 5.246901821755e-1 4.327491315403e-1 7.431551921089e-1 4.459180451053e-1 5.191483628579e-1 1.883076731253e-1 5.098347800669e-1 4.712732487931e-2 3.520295670745e-2 2.724927472623e-3 3.344547603726e-2 4.918658284024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987088806221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698455958179e-1 5.234504025208e-1 4.384155754299e-1 7.390575340469e-1 4.284585687938e-1 5.134709528834e-1 1.826866105045e-1 5.261095171908e-1 4.730582280481e-2 3.249563832838e-2 2.082271893496e-3 3.530659713201e-2 4.840371887433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997536202062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928255838282e-1 5.109719671508e-1 4.524298323805e-1 7.739712676520e-1 4.500682829337e-1 5.012439440420e-1 1.650177138764e-1 4.909267236703e-1 4.840771596318e-2 3.208277382548e-2 2.198760502460e-3 3.225095532790e-2 4.514068090897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992966429150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841242863333e-1 5.164550005807e-1 4.407919131439e-1 7.579852809625e-1 4.528027064505e-1 5.071836647009e-1 1.694245412294e-1 5.022052037486e-1 4.719325947925e-2 3.291508021067e-2 1.888001304783e-3 3.273576788518e-2 4.726172312009e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968412747765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.164388508221e0 4.256162187447e-1 1.115587687495e0 1.149753454666e0 1.844542184596e0 1.753767214439e-1 9.260425033655e-2 -5.316316694046e-2 6.401406404272e-3 1.795286679987e-2 1.453956876213e-2 1.072801517865e-2 4.085032057710e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.155451979369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.535604900573e0 2.254141471291e-1 1.773228787910e0 1.146558266143e0 1.547999098073e0 -7.615918949002e-2 2.360374901635e-3 -3.267293931165e-2 2.425852853512e-3 7.977495423427e-3 8.604717292669e-3 1.098398817436e-2 3.126479696684e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.097351322750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.426805756457e0 2.857253583072e-1 1.734898316156e0 1.148382510363e0 1.488452392161e0 -6.540360216195e-2 3.152740241648e-2 9.825785477927e-3 2.927514561161e-3 9.874710574249e-3 9.210467036860e-3 1.176969531915e-2 3.355016081407e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.917851334409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.069559005307e0 4.623268986160e-1 1.211028186711e0 1.219745858426e0 1.604903469682e0 1.088551008403e-1 1.452441087767e-1 4.275474459014e-2 6.582367120225e-3 1.801932989117e-2 1.203917011385e-2 1.251499925806e-2 4.278095077294e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.234130550592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.903060277189e0 2.607943868586e-2 1.589928919087e0 1.308082824552e0 1.715537616993e0 -1.120667889698e-1 -8.015313207522e-2 -1.295846436271e-1 9.648468179248e-4 4.796337745327e-3 2.563535915607e-3 3.951235017944e-3 9.700832598497e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.245487096811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.919094031675e0 1.448226629584e-2 1.561310671515e0 1.377708178176e0 1.706626645089e0 -1.179198450156e-1 -9.335603124326e-2 -1.342801400122e-1 8.145126001999e-4 4.452591786598e-3 1.931551674849e-3 3.777554052137e-3 8.451102171592e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.953417827820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182567967847e0 4.215266157475e-1 1.138738372943e0 1.112846463950e0 1.851459476176e0 1.546809285785e-1 9.336008305832e-2 -5.055458570320e-2 5.085329937672e-3 1.766323171630e-2 1.247740307586e-2 9.987760611158e-3 3.578779881121e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.086880285028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.394824720455e0 3.034591150875e-1 1.774904269478e0 1.097994898435e0 1.486827014934e0 -6.542469726745e-2 4.231364492832e-2 1.401531717276e-2 2.566686634329e-3 9.381010801484e-3 9.866439140807e-3 1.281110561432e-2 3.340759613636e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.012014404107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.276672027202e0 3.696377417669e-1 1.240824075057e0 1.110232133134e0 1.864290406369e0 1.134606430489e-1 6.566440779047e-2 -7.215363325682e-2 4.274649706092e-3 1.570175401787e-2 1.156876817948e-2 8.739285995394e-3 3.102145097166e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.073123829562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.475252021575e0 2.714102163177e-1 1.693854566814e0 1.176719523381e0 1.393139495668e0 -2.682691270321e-2 1.877046019452e-2 2.812796492612e-2 4.021555192074e-3 9.362701925222e-3 9.126473476623e-3 1.601067536480e-2 4.155087429242e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.044138307459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.332392925956e0 3.391188275724e-1 1.755693317264e0 1.104426582313e0 1.417142390402e0 -4.805352236517e-2 5.526330861054e-2 4.687310856172e-2 3.123246397234e-3 9.913543738625e-3 1.071908115680e-2 1.384619879798e-2 3.679299054521e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001736798761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.245711227034e0 3.859629965276e-1 1.708040582380e0 1.085277782199e0 1.405497650046e0 -2.212218808815e-2 7.663523483507e-2 7.239876907416e-2 3.433649359777e-3 1.112810683814e-2 1.121543504371e-2 1.432079291481e-2 4.236760596079e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.899670558728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.086013996222e0 4.699819239840e-1 1.621672368208e0 1.113058510858e0 1.245804794394e0 3.471101629879e-2 1.115507386558e-1 1.612483261472e-1 5.297479944157e-3 1.257916566800e-2 1.517893137592e-2 1.656174829327e-2 6.011558679383e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954906975337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174133733768e0 4.248829757633e-1 1.676341262601e0 1.115289505220e0 1.303052109465e0 5.119369316788e-3 8.917268278825e-2 1.164152888125e-1 4.341760677612e-3 1.163883620081e-2 1.377482642328e-2 1.560728547619e-2 5.137338823519e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.140099749774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.480438382914e0 2.506593049205e-1 1.792711938578e0 1.157705451632e0 1.529483518635e0 -8.843627618747e-2 2.120176526413e-2 -3.780887527745e-2 2.108367626208e-3 7.940901001585e-3 1.024849698947e-2 1.108503697605e-2 2.761736702495e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.087934157373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.383043097742e0 3.054431707223e-1 1.320395076004e0 1.137951871888e0 1.902449168676e0 6.055020231834e-2 3.723308507232e-2 -9.881032787163e-2 4.048599303554e-3 1.405180642248e-2 1.126471096182e-2 7.529487067072e-3 2.784209066568e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.127710756851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.339280531218e0 3.101944016306e-1 1.608466833131e0 1.229179614979e0 1.711002116272e0 -7.407739920914e-2 5.630281279596e-2 -8.936455973586e-2 2.768154465713e-3 1.182528652115e-2 1.037066968545e-2 9.893692512115e-3 1.868602585445e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.051211053556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.349704506164e0 3.299673272426e-1 1.745388545160e0 1.075177663969e0 1.460586379372e0 -4.580718369322e-2 5.934425296452e-2 3.678958810941e-2 3.089763522979e-3 1.001487594965e-2 9.977485471981e-3 1.317177394851e-2 3.806075375217e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="4.118076532364e-2" y3="-1.968906354148e-2" z3="4.733385315816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164463883455e0" y3="6.911459492610e-1" z3="1.087397119537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143229519323e0" y3="2.130399185243e0" z3="-1.238593328290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.424312776395e-2" y3="2.887723866864e0" z3="1.727514137402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533632980648e0" y3="-3.347329868588e-2" z3="2.200204927282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.290887859614e0" y3="6.650010052320e-1" z3="-1.310500990808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277479036916e0" y3="2.149219395382e0" z3="1.334610212235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533202038690e0" y3="2.859117772566e0" z3="3.033781308155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.983795661737e0" y3="-1.710431903360e-2" z3="1.126765716804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.743655870100e0" y3="6.924912858452e-1" z3="2.545960398379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721738945541e0" y3="2.125138907088e0" z3="2.633148932011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929423721336e0" y3="2.855411973044e0" z3="-7.499763775578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.425044951261e0" y3="-1.600297309367e-2" z3="-2.193797190271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.231889778433e0" y3="6.566655724917e-1" z3="8.592919363839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227346868589e0" y3="2.102564576626e0" z3="-9.205466229177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424885377719e0" y3="2.842880398456e0" z3="2.259108048601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878824632868e0" y3="-1.445981985464e-2" z3="1.725815421689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.665354560707e0" y3="7.437139817887e-1" z3="-2.271351991788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609569004808e0" y3="2.152559152821e0" z3="3.051171539451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857752381781e0" y3="2.860238627430e0" z3="3.042294991303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230370100597e1" y3="-2.376908363813e-5" z3="1.309734192959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108108869743e1" y3="6.940582145557e-1" z3="2.717804652415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108450521421e1" y3="2.142696246572e0" z3="3.515474190230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225581836513e1" y3="2.873054336290e0" z3="2.956966151654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472005729323e1" y3="3.280928139119e-2" z3="4.984618639448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351874326372e1" y3="7.201268609932e-1" z3="6.716960740729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348018890847e1" y3="2.172650484450e0" z3="-1.026187065987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475252759091e1" y3="2.883184355046e0" z3="2.115667369698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721166908774e1" y3="2.950338921397e-2" z3="-1.294407849252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597664049632e1" y3="7.542697776690e-1" z3="-9.119648685021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597261773397e1" y3="2.165826446693e0" z3="2.402636302327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720132123199e1" y3="2.853751421314e0" z3="2.870008085859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970115708001e1" y3="3.102057097484e-2" z3="1.235435535770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847028115388e1" y3="7.408154086404e-1" z3="1.528111318508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844363045294e1" y3="2.110839564033e0" z3="2.350526166556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966052828808e1" y3="2.870632757975e0" z3="-5.797970074942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.842222420800e-2" y3="4.271695463633e0" z3="1.166754290947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213452114006e0" y3="4.970193192742e0" z3="1.373157954788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218096485656e0" y3="6.391345187821e0" z3="2.428728606368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.120646218521e-2" y3="7.091520365669e0" z3="2.382028184097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516992530492e0" y3="4.283804459947e0" z3="2.038066108005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284220105456e0" y3="4.976488195309e0" z3="9.518477761361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262288432868e0" y3="6.365952763651e0" z3="1.300126892023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485736005708e0" y3="7.048391808710e0" z3="2.204829566019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955370051799e0" y3="4.279889958658e0" z3="1.830856477634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.750559242651e0" y3="4.961616527540e0" z3="3.029417393634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739243453875e0" y3="6.368207401911e0" z3="3.254414788363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943204938710e0" y3="7.075091558529e0" z3="2.285114841893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401731252209e0" y3="4.252414367976e0" z3="1.532419523637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154604860006e0" y3="4.981734529331e0" z3="1.810526692892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179831299102e0" y3="6.413067757735e0" z3="2.359720512888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400770673400e0" y3="7.103745853952e0" z3="1.787776357168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863000951912e0" y3="4.253390701723e0" z3="1.557561576450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630060343132e0" y3="4.952975019611e0" z3="1.187449549654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598957667352e0" y3="6.366796130372e0" z3="1.726788515585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847011525013e0" y3="7.041186742536e0" z3="1.887215639313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228192745345e1" y3="4.266903746127e0" z3="2.855896727889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107261620389e1" y3="4.956559882191e0" z3="2.441904597586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105727081186e1" y3="6.365532653551e0" z3="2.492896117095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228981954137e1" y3="7.102619766489e0" z3="2.841317901134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475743172866e1" y3="4.340483272116e0" z3="1.915348422546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351079636124e1" y3="4.996328348164e0" z3="1.899937088426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351060460342e1" y3="6.387674993542e0" z3="2.269636091207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474072910107e1" y3="7.115707462314e0" z3="2.610005676461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723440380915e1" y3="4.292425275060e0" z3="1.657176697247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599993176251e1" y3="5.023201323992e0" z3="8.333422644209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596431793287e1" y3="6.423734692184e0" z3="9.956241610614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719636855293e1" y3="7.163147639720e0" z3="-1.023867830021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968364247523e1" y3="4.302363134313e0" z3="1.972885722686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844983572693e1" y3="4.966456276685e0" z3="1.009123359135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845893139914e1" y3="6.409195149341e0" z3="-1.216820632686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970688479348e1" y3="7.130295504724e0" z3="1.798401773050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.921905921771e-3" y3="8.500311931601e0" z3="2.070380332981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230319926933e0" y3="9.228751737561e0" z3="2.960501891421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227617858035e0" y3="1.065260049591e1" z3="2.070904076589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.258624951329e-3" y3="1.136112641496e1" z3="1.865906725926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495909991577e0" y3="8.450619975176e0" z3="-1.152360631168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234735799489e0" y3="9.195143901137e0" z3="-1.646458747917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233915838810e0" y3="1.066269995539e1" z3="-1.317631529275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458381410463e0" y3="1.135238747284e1" z3="1.706811007411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856813725554e0" y3="8.470532188490e0" z3="-1.296401208372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678409543354e0" y3="9.269679671398e0" z3="1.347507174467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685270151526e0" y3="1.070260657930e1" z3="2.420720902670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915997809962e0" y3="1.139209877809e1" z3="2.004053911866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373262377098e0" y3="8.532292460869e0" z3="-3.179622057437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121778872324e0" y3="9.246458990424e0" z3="-2.138266031738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148624838092e0" y3="1.068360511967e1" z3="1.693750722543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380468512232e0" y3="1.134613159180e1" z3="2.141435118130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805685876705e0" y3="8.495784622415e0" z3="-4.837559624602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594203104149e0" y3="9.260106454259e0" z3="1.664234786343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632511616702e0" y3="1.063813700224e1" z3="2.133165945146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854424954046e0" y3="1.135610600130e1" z3="1.950290113967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231475592171e1" y3="8.479254683550e0" z3="2.335683203745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108826877094e1" y3="9.204310819140e0" z3="-9.421676163542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108658555214e1" y3="1.066002157528e1" z3="1.441287500242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228441786065e1" y3="1.136843452125e1" z3="9.855290540825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478788575370e1" y3="8.534497013767e0" z3="2.550403865336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353503582921e1" y3="9.216870778973e0" z3="-1.799568807709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352809605725e1" y3="1.068065234706e1" z3="-1.770753243755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477037932801e1" y3="1.138423613062e1" z3="1.442000728660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722001457901e1" y3="8.583836642035e0" z3="2.531885713587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598883475629e1" y3="9.264363122509e0" z3="3.523391535141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598413722578e1" y3="1.068147211331e1" z3="2.823614790339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720272929108e1" y3="1.137882816440e1" z3="1.436143317956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966149209562e1" y3="8.528656186145e0" z3="2.666155792574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842754440762e1" y3="9.253063564318e0" z3="2.270854647879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842373846623e1" y3="1.065582251177e1" z3="1.348737119223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965409763532e1" y3="1.135406937219e1" z3="9.985590391037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.299932072323e-3" y3="1.276020571670e1" z3="1.620749604528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239802481386e0" y3="1.348461597559e1" z3="1.684151203474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.272006529462e0" y3="1.488368735483e1" z3="1.630642726526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.165521698086e-2" y3="1.551889576454e1" z3="-1.962982183662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468730086516e0" y3="1.274018885413e1" z3="1.809447952932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245133175016e0" y3="1.344366500909e1" z3="4.188027834510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.339977964066e0" y3="1.485540669751e1" z3="-2.835504729296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498810914840e0" y3="1.562966325077e1" z3="2.233754269224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928419396399e0" y3="1.280271651988e1" z3="1.314131897963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698020629715e0" y3="1.347779707501e1" z3="1.777441073830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704476379926e0" y3="1.491759074331e1" z3="2.898644316051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932353350708e0" y3="1.560010735480e1" z3="3.159370174139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376336401260e0" y3="1.276905204641e1" z3="2.222247793724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156758969899e0" y3="1.348594779809e1" z3="1.690090594007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153954719156e0" y3="1.487546808527e1" z3="2.485750495188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371336813572e0" y3="1.556275578082e1" z3="2.501357891240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827522302345e0" y3="1.275343698535e1" z3="1.626489522950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588287916127e0" y3="1.346278812577e1" z3="2.224412971952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585062855952e0" y3="1.486971083899e1" z3="2.455209998989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830529783982e0" y3="1.558562219455e1" z3="1.463339047741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230143593966e1" y3="1.277874910520e1" z3="1.046514544500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581191492e1" y3="1.347660583824e1" z3="1.042137157931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108010510614e1" y3="1.489886243154e1" z3="2.233196483587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230142604610e1" y3="1.557580313542e1" z3="2.554418118545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475131456453e1" y3="1.278986926889e1" z3="1.774078238447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352505423738e1" y3="1.349623332297e1" z3="1.496470727095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352216088226e1" y3="1.489125066358e1" z3="2.303290742667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475406973027e1" y3="1.562687094637e1" z3="2.772533492600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719531124064e1" y3="1.280337810121e1" z3="6.505971306220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597151747716e1" y3="1.351758066843e1" z3="1.431614112050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598310994546e1" y3="1.494037554313e1" z3="2.293344771246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720949074067e1" y3="1.564958461296e1" z3="2.262327653518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964613339839e1" y3="1.278266276751e1" z3="1.258445145946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842948857002e1" y3="1.351509979136e1" z3="1.528085233697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843462075488e1" y3="1.493483003010e1" z3="2.873594410183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965225906915e1" y3="1.562549955190e1" z3="2.619533010118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.452806102042e-2" y3="1.704391876581e1" z3="-1.690391282084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.256821709000e0" y3="1.777652984049e1" z3="1.225918576119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216639268477e0" y3="1.918235987587e1" z3="7.368395160897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.385351516584e-2" y3="1.987193728435e1" z3="6.261266958118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482453263692e0" y3="1.700688192246e1" z3="1.529772823139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268933843444e0" y3="1.775105750380e1" z3="2.703082882304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272303880972e0" y3="1.912699546444e1" z3="4.036439136492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.527653586029e0" y3="1.983413844368e1" z3="9.235292517443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906765397987e0" y3="1.699890631488e1" z3="2.047525687350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720316486042e0" y3="1.770936354875e1" z3="1.169016469232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.741286471057e0" y3="1.911904372088e1" z3="3.041762363134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958894525863e0" y3="1.984180436024e1" z3="4.003580168764e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378465574071e0" y3="1.697513783767e1" z3="-1.783687609254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135404576041e0" y3="1.769685978434e1" z3="-9.732580092018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177505190129e0" y3="1.914680043792e1" z3="-1.053595162992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402997289438e0" y3="1.984846524602e1" z3="2.068595379718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847446129237e0" y3="1.701744351235e1" z3="1.117976886605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624115513131e0" y3="1.771749178885e1" z3="4.107544564154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632524061121e0" y3="1.911386387886e1" z3="1.604141783507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858726721334e0" y3="1.984226547075e1" z3="5.873221570060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231144829137e1" y3="1.697484453361e1" z3="-9.910359308473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106099436286e1" y3="1.771226332824e1" z3="1.916100471057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107636559294e1" y3="1.911677570880e1" z3="7.371754885009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230934694617e1" y3="1.985024725061e1" z3="1.303387545319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478158225144e1" y3="1.703495603884e1" z3="2.028720557348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354745165970e1" y3="1.772033727017e1" z3="-7.006507433214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353453243575e1" y3="1.916198888476e1" z3="-1.884848018575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474042001933e1" y3="1.987974165862e1" z3="3.603521467422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721027997698e1" y3="1.703584416284e1" z3="1.625753263602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598889055912e1" y3="1.773236042244e1" z3="1.103644443735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598598879278e1" y3="1.914940495736e1" z3="1.775722059132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720848195958e1" y3="1.982734100703e1" z3="-3.471188822627e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966538582871e1" y3="1.703351751009e1" z3="2.063753244779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843811865640e1" y3="1.771884185463e1" z3="1.283714295589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845197273657e1" y3="1.912683264025e1" z3="4.022690317756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967850172973e1" y3="1.987483899981e1" z3="5.298614914389e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.272493717328e-2" y3="1.633977450537e1" z3="-1.400226268540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.512156696823e0" y3="1.704256598549e1" z3="-1.579664122416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295295804883e1" y3="1.697306107399e1" z3="-1.547004421955e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.746466235317e0" y3="1.445070806537e1" z3="-1.415507634374e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.018404346554e1" y3="1.437391142442e1" z3="-1.728040154349e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.696149791507e1" y3="1.407170092341e1" z3="-1.749821634830e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.215617524991e0" y3="1.002268419667e1" z3="-1.399966672574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.761220606489e0" y3="8.995557433111e0" z3="-1.521271810552e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349895474783e1" y3="9.910129950011e0" z3="-1.395874282910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.761878858722e0" y3="8.676895127510e0" z3="-1.369792889368e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042750409707e1" y3="8.828825533028e0" z3="-1.422749330571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782564421943e1" y3="6.818129777349e0" z3="-1.393317253694e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.843433950471e0" y3="2.502943603063e0" z3="-1.305508585191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.562162311522e0" y3="2.457165516897e0" z3="-1.327062868120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391209900782e1" y3="2.565638449859e0" z3="-1.419634082312e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407307908653e0" y3="1.347743065615e0" z3="-1.365340609359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.978731464325e0" y3="1.050918608968e0" z3="-1.473137817806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660153922661e1" y3="4.722525119149e-1" z3="-1.435775469177e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0412,-.0197,.0473;-1.1645,.6911,.1087;-1.1432,2.1304,-.1239;.0542,2.8877,.1728;2.5336,-.0335,.22;1.2909,.665,-.1311;1.2775,2.1492,.1335;2.5332,2.8591,.3034;4.9838,-.0171,.1127;3.7437,.6925,.2546;3.7217,2.1251,.2633;4.9294,2.8554,-.075;7.425,-.016,-.0219;6.2319,.6567,.0859;6.2273,2.1026,-.0921;7.4249,2.8429,.2259;9.8788,-.0145,.1726;8.6654,.7437,-.2271;8.6096,2.1526,.3051;9.8578,2.8602,.3042;12.3037,0,.131;11.0811,.6941,.2718;11.0845,2.1427,.3515;12.2558,2.8731,.2957;14.7201,.0328,.0498;13.5187,.7201,.0672;13.4802,2.1727,-.1026;14.7525,2.8832,.2116;17.2117,.0295,-.1294;15.9766,.7543,-.0912;15.9726,2.1658,.2403;17.2013,2.8538,.287;19.7012,.031,.1235;18.4703,.7408,.1528;18.4436,2.1108,.2351;19.6605,2.8706,-.058;.0384,4.2717,.1167;-1.2135,4.9702,.1373;-1.2181,6.3913,.2429;.0112,7.0915,.2382;2.517,4.2838,.2038;1.2842,4.9765,.0952;1.2623,6.366,.13;2.4857,7.0484,.2205;4.9554,4.2799,.1831;3.7506,4.9616,.3029;3.7392,6.3682,.3254;4.9432,7.0751,.2285;7.4017,4.2524,.1532;6.1546,4.9817,.1811;6.1798,6.4131,.236;7.4008,7.1037,.1788;9.863,4.2534,.1558;8.6301,4.953,.1187;8.599,6.3668,.1727;9.847,7.0412,.1887;12.2819,4.2669,.2856;11.0726,4.9566,.2442;11.0573,6.3655,.2493;12.2898,7.1026,.2841;14.7574,4.3405,.1915;13.5108,4.9963,.19;13.5106,6.3877,.227;14.7407,7.1157,.261;17.2344,4.2924,.1657;15.9999,5.0232,.0833;15.9643,6.4237,.0996;17.1964,7.1631,-.1024;19.6836,4.3024,.1973;18.4498,4.9665,.1009;18.4589,6.4092,-.1217;19.7069,7.1303,.1798;-.0029,8.5003,.207;-1.2303,9.2288,.2961;-1.2276,10.6526,.2071;-.0063,11.3611,.1866;2.4959,8.4506,-.0115;1.2347,9.1951,-.1646;1.2339,10.6627,-.1318;2.4584,11.3524,.1707;4.8568,8.4705,-.1296;3.6784,9.2697,.1348;3.6853,10.7026,.2421;4.916,11.3921,.2004;7.3733,8.5323,-.0318;6.1218,9.2465,-.2138;6.1486,10.6836,.1694;7.3805,11.3461,.2141;9.8057,8.4958,-.0484;8.5942,9.2601,.1664;8.6325,10.6381,.2133;9.8544,11.3561,.195;12.3148,8.4793,.2336;11.0883,9.2043,-.0942;11.0866,10.66,.1441;12.2844,11.3684,.0986;14.7879,8.5345,.255;13.535,9.2169,-.018;13.5281,10.6807,-.1771;14.7704,11.3842,.1442;17.22,8.5838,.2532;15.9888,9.2644,.3523;15.9841,10.6815,.2824;17.2027,11.3788,.1436;19.6615,8.5287,.2666;18.4275,9.2531,.2271;18.4237,10.6558,.1349;19.6541,11.3541,.0999;-.0023,12.7602,.1621;-1.2398,13.4846,.1684;-1.272,14.8837,.1631;-.0217,15.5189,-.1963;2.4687,12.7402,.1809;1.2451,13.4437,.0419;1.34,14.8554,-.2836;2.4988,15.6297,.2234;4.9284,12.8027,.1314;3.698,13.4778,.1777;3.7045,14.9176,.2899;4.9324,15.6001,.3159;7.3763,12.7691,.2222;6.1568,13.4859,.169;6.154,14.8755,.2486;7.3713,15.5628,.2501;9.8275,12.7534,.1626;8.5883,13.4628,.2224;8.5851,14.8697,.2455;9.8305,15.5856,.1463;12.3014,12.7787,.1047;11.0658,13.4766,.1042;11.0801,14.8989,.2233;12.3014,15.5758,.2554;14.7513,12.7899,.1774;13.5251,13.4962,.1496;13.5222,14.8913,.2303;14.7541,15.6269,.2773;17.1953,12.8034,.0651;15.9715,13.5176,.1432;15.9831,14.9404,.2293;17.2095,15.6496,.2262;19.6461,12.7827,.1258;18.4295,13.5151,.1528;18.4346,14.9348,.2874;19.6523,15.6255,.262;-.0145,17.0439,-.169;-1.2568,17.7765,.1226;-1.2166,19.1824,.0737;.0439,19.8719,.0626;2.4825,17.0069,.153;1.2689,17.7511,.027;1.2723,19.127,.0404;2.5277,19.8341,.0924;4.9068,16.9989,.2048;3.7203,17.7094,.1169;3.7413,19.119,.0304;4.9589,19.8418,.004;7.3785,16.9751,-.0178;6.1354,17.6969,-.0973;6.1775,19.1468,-.0105;7.403,19.8485,.0207;9.8474,17.0174,.1118;8.6241,17.7175,.0411;8.6325,19.1139,.016;9.8587,19.8423,.0587;12.3114,16.9748,-.0991;11.061,17.7123,.0192;11.0764,19.1168,.0074;12.3093,19.8502,.013;14.7816,17.035,.2029;13.5475,17.7203,-.0701;13.5345,19.162,-.0188;14.7404,19.8797,.036;17.2103,17.0358,.1626;15.9889,17.7324,.1104;15.986,19.1494,.0178;17.2085,19.8273,-.0035;19.6654,17.0335,.2064;18.4381,17.7188,.1284;18.452,19.1268,.0402;19.6785,19.8748,.053;-.0927,16.3398,-1.4002;6.5122,17.0426,-1.5797;12.953,16.9731,-1.547;1.7465,14.4507,-1.4155;10.184,14.3739,-1.728;16.9615,14.0717,-1.7498;1.2156,10.0227,-1.4;6.7612,8.9956,-1.5213;13.499,9.9101,-1.3959;3.7619,8.6769,-1.3698;10.4275,8.8288,-1.4227;17.8256,6.8181,-1.3933;-1.8434,2.5029,-1.3055;5.5622,2.4572,-1.3271;13.9121,2.5656,-1.4196;1.4073,1.3477,-1.3653;8.9787,1.0509,-1.4731;16.6015,.4723,-1.4358;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="44">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="4.118076532364e-2" y3="-1.968906354148e-2" z3="4.733385315816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164463883455e0" y3="6.911459492610e-1" z3="1.087397119537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.143229519323e0" y3="2.130399185243e0" z3="-1.238593328290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.424312776395e-2" y3="2.887723866864e0" z3="1.727514137402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533632980648e0" y3="-3.347329868588e-2" z3="2.200204927282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.290887859614e0" y3="6.650010052320e-1" z3="-1.310500990808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277479036916e0" y3="2.149219395382e0" z3="1.334610212235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533202038690e0" y3="2.859117772566e0" z3="3.033781308155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.983795661737e0" y3="-1.710431903360e-2" z3="1.126765716804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.743655870100e0" y3="6.924912858452e-1" z3="2.545960398379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721738945541e0" y3="2.125138907088e0" z3="2.633148932011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929423721336e0" y3="2.855411973044e0" z3="-7.499763775578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.425044951261e0" y3="-1.600297309367e-2" z3="-2.193797190271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.231889778433e0" y3="6.566655724917e-1" z3="8.592919363839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227346868589e0" y3="2.102564576626e0" z3="-9.205466229177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424885377719e0" y3="2.842880398456e0" z3="2.259108048601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878824632868e0" y3="-1.445981985464e-2" z3="1.725815421689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.665354560707e0" y3="7.437139817887e-1" z3="-2.271351991788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609569004808e0" y3="2.152559152821e0" z3="3.051171539451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857752381781e0" y3="2.860238627430e0" z3="3.042294991303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230370100597e1" y3="-2.376908363813e-5" z3="1.309734192959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108108869743e1" y3="6.940582145557e-1" z3="2.717804652415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108450521421e1" y3="2.142696246572e0" z3="3.515474190230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225581836513e1" y3="2.873054336290e0" z3="2.956966151654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472005729323e1" y3="3.280928139119e-2" z3="4.984618639448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351874326372e1" y3="7.201268609932e-1" z3="6.716960740729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348018890847e1" y3="2.172650484450e0" z3="-1.026187065987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475252759091e1" y3="2.883184355046e0" z3="2.115667369698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721166908774e1" y3="2.950338921397e-2" z3="-1.294407849252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597664049632e1" y3="7.542697776690e-1" z3="-9.119648685021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597261773397e1" y3="2.165826446693e0" z3="2.402636302327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720132123199e1" y3="2.853751421314e0" z3="2.870008085859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970115708001e1" y3="3.102057097484e-2" z3="1.235435535770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847028115388e1" y3="7.408154086404e-1" z3="1.528111318508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844363045294e1" y3="2.110839564033e0" z3="2.350526166556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966052828808e1" y3="2.870632757975e0" z3="-5.797970074942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.842222420800e-2" y3="4.271695463633e0" z3="1.166754290947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213452114006e0" y3="4.970193192742e0" z3="1.373157954788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218096485656e0" y3="6.391345187821e0" z3="2.428728606368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.120646218521e-2" y3="7.091520365669e0" z3="2.382028184097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516992530492e0" y3="4.283804459947e0" z3="2.038066108005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284220105456e0" y3="4.976488195309e0" z3="9.518477761361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262288432868e0" y3="6.365952763651e0" z3="1.300126892023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485736005708e0" y3="7.048391808710e0" z3="2.204829566019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955370051799e0" y3="4.279889958658e0" z3="1.830856477634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.750559242651e0" y3="4.961616527540e0" z3="3.029417393634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739243453875e0" y3="6.368207401911e0" z3="3.254414788363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943204938710e0" y3="7.075091558529e0" z3="2.285114841893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401731252209e0" y3="4.252414367976e0" z3="1.532419523637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154604860006e0" y3="4.981734529331e0" z3="1.810526692892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179831299102e0" y3="6.413067757735e0" z3="2.359720512888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400770673400e0" y3="7.103745853952e0" z3="1.787776357168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863000951912e0" y3="4.253390701723e0" z3="1.557561576450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630060343132e0" y3="4.952975019611e0" z3="1.187449549654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598957667352e0" y3="6.366796130372e0" z3="1.726788515585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847011525013e0" y3="7.041186742536e0" z3="1.887215639313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228192745345e1" y3="4.266903746127e0" z3="2.855896727889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107261620389e1" y3="4.956559882191e0" z3="2.441904597586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105727081186e1" y3="6.365532653551e0" z3="2.492896117095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228981954137e1" y3="7.102619766489e0" z3="2.841317901134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475743172866e1" y3="4.340483272116e0" z3="1.915348422546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351079636124e1" y3="4.996328348164e0" z3="1.899937088426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351060460342e1" y3="6.387674993542e0" z3="2.269636091207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474072910107e1" y3="7.115707462314e0" z3="2.610005676461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723440380915e1" y3="4.292425275060e0" z3="1.657176697247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599993176251e1" y3="5.023201323992e0" z3="8.333422644209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596431793287e1" y3="6.423734692184e0" z3="9.956241610614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719636855293e1" y3="7.163147639720e0" z3="-1.023867830021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968364247523e1" y3="4.302363134313e0" z3="1.972885722686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844983572693e1" y3="4.966456276685e0" z3="1.009123359135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845893139914e1" y3="6.409195149341e0" z3="-1.216820632686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970688479348e1" y3="7.130295504724e0" z3="1.798401773050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.921905921771e-3" y3="8.500311931601e0" z3="2.070380332981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230319926933e0" y3="9.228751737561e0" z3="2.960501891421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227617858035e0" y3="1.065260049591e1" z3="2.070904076589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.258624951329e-3" y3="1.136112641496e1" z3="1.865906725926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495909991577e0" y3="8.450619975176e0" z3="-1.152360631168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234735799489e0" y3="9.195143901137e0" z3="-1.646458747917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233915838810e0" y3="1.066269995539e1" z3="-1.317631529275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458381410463e0" y3="1.135238747284e1" z3="1.706811007411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856813725554e0" y3="8.470532188490e0" z3="-1.296401208372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.678409543354e0" y3="9.269679671398e0" z3="1.347507174467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685270151526e0" y3="1.070260657930e1" z3="2.420720902670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915997809962e0" y3="1.139209877809e1" z3="2.004053911866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373262377098e0" y3="8.532292460869e0" z3="-3.179622057437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121778872324e0" y3="9.246458990424e0" z3="-2.138266031738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148624838092e0" y3="1.068360511967e1" z3="1.693750722543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380468512232e0" y3="1.134613159180e1" z3="2.141435118130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805685876705e0" y3="8.495784622415e0" z3="-4.837559624602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594203104149e0" y3="9.260106454259e0" z3="1.664234786343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632511616702e0" y3="1.063813700224e1" z3="2.133165945146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854424954046e0" y3="1.135610600130e1" z3="1.950290113967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231475592171e1" y3="8.479254683550e0" z3="2.335683203745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108826877094e1" y3="9.204310819140e0" z3="-9.421676163542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108658555214e1" y3="1.066002157528e1" z3="1.441287500242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228441786065e1" y3="1.136843452125e1" z3="9.855290540825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478788575370e1" y3="8.534497013767e0" z3="2.550403865336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353503582921e1" y3="9.216870778973e0" z3="-1.799568807709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352809605725e1" y3="1.068065234706e1" z3="-1.770753243755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477037932801e1" y3="1.138423613062e1" z3="1.442000728660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722001457901e1" y3="8.583836642035e0" z3="2.531885713587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598883475629e1" y3="9.264363122509e0" z3="3.523391535141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598413722578e1" y3="1.068147211331e1" z3="2.823614790339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720272929108e1" y3="1.137882816440e1" z3="1.436143317956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966149209562e1" y3="8.528656186145e0" z3="2.666155792574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842754440762e1" y3="9.253063564318e0" z3="2.270854647879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842373846623e1" y3="1.065582251177e1" z3="1.348737119223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965409763532e1" y3="1.135406937219e1" z3="9.985590391037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.299932072323e-3" y3="1.276020571670e1" z3="1.620749604528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239802481386e0" y3="1.348461597559e1" z3="1.684151203474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.272006529462e0" y3="1.488368735483e1" z3="1.630642726526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.165521698086e-2" y3="1.551889576454e1" z3="-1.962982183662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468730086516e0" y3="1.274018885413e1" z3="1.809447952932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245133175016e0" y3="1.344366500909e1" z3="4.188027834510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.339977964066e0" y3="1.485540669751e1" z3="-2.835504729296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498810914840e0" y3="1.562966325077e1" z3="2.233754269224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928419396399e0" y3="1.280271651988e1" z3="1.314131897963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698020629715e0" y3="1.347779707501e1" z3="1.777441073830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704476379926e0" y3="1.491759074331e1" z3="2.898644316051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932353350708e0" y3="1.560010735480e1" z3="3.159370174139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376336401260e0" y3="1.276905204641e1" z3="2.222247793724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156758969899e0" y3="1.348594779809e1" z3="1.690090594007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153954719156e0" y3="1.487546808527e1" z3="2.485750495188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371336813572e0" y3="1.556275578082e1" z3="2.501357891240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827522302345e0" y3="1.275343698535e1" z3="1.626489522950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588287916127e0" y3="1.346278812577e1" z3="2.224412971952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585062855952e0" y3="1.486971083899e1" z3="2.455209998989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830529783982e0" y3="1.558562219455e1" z3="1.463339047741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230143593966e1" y3="1.277874910520e1" z3="1.046514544500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581191492e1" y3="1.347660583824e1" z3="1.042137157931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108010510614e1" y3="1.489886243154e1" z3="2.233196483587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230142604610e1" y3="1.557580313542e1" z3="2.554418118545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475131456453e1" y3="1.278986926889e1" z3="1.774078238447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352505423738e1" y3="1.349623332297e1" z3="1.496470727095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352216088226e1" y3="1.489125066358e1" z3="2.303290742667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475406973027e1" y3="1.562687094637e1" z3="2.772533492600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719531124064e1" y3="1.280337810121e1" z3="6.505971306220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597151747716e1" y3="1.351758066843e1" z3="1.431614112050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598310994546e1" y3="1.494037554313e1" z3="2.293344771246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720949074067e1" y3="1.564958461296e1" z3="2.262327653518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964613339839e1" y3="1.278266276751e1" z3="1.258445145946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842948857002e1" y3="1.351509979136e1" z3="1.528085233697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843462075488e1" y3="1.493483003010e1" z3="2.873594410183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965225906915e1" y3="1.562549955190e1" z3="2.619533010118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.452806102042e-2" y3="1.704391876581e1" z3="-1.690391282084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.256821709000e0" y3="1.777652984049e1" z3="1.225918576119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216639268477e0" y3="1.918235987587e1" z3="7.368395160897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.385351516584e-2" y3="1.987193728435e1" z3="6.261266958118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482453263692e0" y3="1.700688192246e1" z3="1.529772823139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268933843444e0" y3="1.775105750380e1" z3="2.703082882304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272303880972e0" y3="1.912699546444e1" z3="4.036439136492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.527653586029e0" y3="1.983413844368e1" z3="9.235292517443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906765397987e0" y3="1.699890631488e1" z3="2.047525687350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720316486042e0" y3="1.770936354875e1" z3="1.169016469232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.741286471057e0" y3="1.911904372088e1" z3="3.041762363134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958894525863e0" y3="1.984180436024e1" z3="4.003580168764e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378465574071e0" y3="1.697513783767e1" z3="-1.783687609254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135404576041e0" y3="1.769685978434e1" z3="-9.732580092018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177505190129e0" y3="1.914680043792e1" z3="-1.053595162992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402997289438e0" y3="1.984846524602e1" z3="2.068595379718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847446129237e0" y3="1.701744351235e1" z3="1.117976886605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624115513131e0" y3="1.771749178885e1" z3="4.107544564154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632524061121e0" y3="1.911386387886e1" z3="1.604141783507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858726721334e0" y3="1.984226547075e1" z3="5.873221570060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231144829137e1" y3="1.697484453361e1" z3="-9.910359308473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106099436286e1" y3="1.771226332824e1" z3="1.916100471057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107636559294e1" y3="1.911677570880e1" z3="7.371754885009e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230934694617e1" y3="1.985024725061e1" z3="1.303387545319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478158225144e1" y3="1.703495603884e1" z3="2.028720557348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354745165970e1" y3="1.772033727017e1" z3="-7.006507433214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353453243575e1" y3="1.916198888476e1" z3="-1.884848018575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474042001933e1" y3="1.987974165862e1" z3="3.603521467422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721027997698e1" y3="1.703584416284e1" z3="1.625753263602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598889055912e1" y3="1.773236042244e1" z3="1.103644443735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598598879278e1" y3="1.914940495736e1" z3="1.775722059132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720848195958e1" y3="1.982734100703e1" z3="-3.471188822627e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966538582871e1" y3="1.703351751009e1" z3="2.063753244779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843811865640e1" y3="1.771884185463e1" z3="1.283714295589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845197273657e1" y3="1.912683264025e1" z3="4.022690317756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967850172973e1" y3="1.987483899981e1" z3="5.298614914389e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.272493717328e-2" y3="1.633977450537e1" z3="-1.400226268540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.512156696823e0" y3="1.704256598549e1" z3="-1.579664122416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295295804883e1" y3="1.697306107399e1" z3="-1.547004421955e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.746466235317e0" y3="1.445070806537e1" z3="-1.415507634374e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.018404346554e1" y3="1.437391142442e1" z3="-1.728040154349e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.696149791507e1" y3="1.407170092341e1" z3="-1.749821634830e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.215617524991e0" y3="1.002268419667e1" z3="-1.399966672574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.761220606489e0" y3="8.995557433111e0" z3="-1.521271810552e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349895474783e1" y3="9.910129950011e0" z3="-1.395874282910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.761878858722e0" y3="8.676895127510e0" z3="-1.369792889368e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042750409707e1" y3="8.828825533028e0" z3="-1.422749330571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782564421943e1" y3="6.818129777349e0" z3="-1.393317253694e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.843433950471e0" y3="2.502943603063e0" z3="-1.305508585191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.562162311522e0" y3="2.457165516897e0" z3="-1.327062868120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391209900782e1" y3="2.565638449859e0" z3="-1.419634082312e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407307908653e0" y3="1.347743065615e0" z3="-1.365340609359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.978731464325e0" y3="1.050918608968e0" z3="-1.473137817806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660153922661e1" y3="4.722525119149e-1" z3="-1.435775469177e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0412,-.0197,.0473;-1.1645,.6911,.1087;-1.1432,2.1304,-.1239;.0542,2.8877,.1728;2.5336,-.0335,.22;1.2909,.665,-.1311;1.2775,2.1492,.1335;2.5332,2.8591,.3034;4.9838,-.0171,.1127;3.7437,.6925,.2546;3.7217,2.1251,.2633;4.9294,2.8554,-.075;7.425,-.016,-.0219;6.2319,.6567,.0859;6.2273,2.1026,-.0921;7.4249,2.8429,.2259;9.8788,-.0145,.1726;8.6654,.7437,-.2271;8.6096,2.1526,.3051;9.8578,2.8602,.3042;12.3037,0,.131;11.0811,.6941,.2718;11.0845,2.1427,.3515;12.2558,2.8731,.2957;14.7201,.0328,.0498;13.5187,.7201,.0672;13.4802,2.1727,-.1026;14.7525,2.8832,.2116;17.2117,.0295,-.1294;15.9766,.7543,-.0912;15.9726,2.1658,.2403;17.2013,2.8538,.287;19.7012,.031,.1235;18.4703,.7408,.1528;18.4436,2.1108,.2351;19.6605,2.8706,-.058;.0384,4.2717,.1167;-1.2135,4.9702,.1373;-1.2181,6.3913,.2429;.0112,7.0915,.2382;2.517,4.2838,.2038;1.2842,4.9765,.0952;1.2623,6.366,.13;2.4857,7.0484,.2205;4.9554,4.2799,.1831;3.7506,4.9616,.3029;3.7392,6.3682,.3254;4.9432,7.0751,.2285;7.4017,4.2524,.1532;6.1546,4.9817,.1811;6.1798,6.4131,.236;7.4008,7.1037,.1788;9.863,4.2534,.1558;8.6301,4.953,.1187;8.599,6.3668,.1727;9.847,7.0412,.1887;12.2819,4.2669,.2856;11.0726,4.9566,.2442;11.0573,6.3655,.2493;12.2898,7.1026,.2841;14.7574,4.3405,.1915;13.5108,4.9963,.19;13.5106,6.3877,.227;14.7407,7.1157,.261;17.2344,4.2924,.1657;15.9999,5.0232,.0833;15.9643,6.4237,.0996;17.1964,7.1631,-.1024;19.6836,4.3024,.1973;18.4498,4.9665,.1009;18.4589,6.4092,-.1217;19.7069,7.1303,.1798;-.0029,8.5003,.207;-1.2303,9.2288,.2961;-1.2276,10.6526,.2071;-.0063,11.3611,.1866;2.4959,8.4506,-.0115;1.2347,9.1951,-.1646;1.2339,10.6627,-.1318;2.4584,11.3524,.1707;4.8568,8.4705,-.1296;3.6784,9.2697,.1348;3.6853,10.7026,.2421;4.916,11.3921,.2004;7.3733,8.5323,-.0318;6.1218,9.2465,-.2138;6.1486,10.6836,.1694;7.3805,11.3461,.2141;9.8057,8.4958,-.0484;8.5942,9.2601,.1664;8.6325,10.6381,.2133;9.8544,11.3561,.195;12.3148,8.4793,.2336;11.0883,9.2043,-.0942;11.0866,10.66,.1441;12.2844,11.3684,.0986;14.7879,8.5345,.255;13.535,9.2169,-.018;13.5281,10.6807,-.1771;14.7704,11.3842,.1442;17.22,8.5838,.2532;15.9888,9.2644,.3523;15.9841,10.6815,.2824;17.2027,11.3788,.1436;19.6615,8.5287,.2666;18.4275,9.2531,.2271;18.4237,10.6558,.1349;19.6541,11.3541,.0999;-.0023,12.7602,.1621;-1.2398,13.4846,.1684;-1.272,14.8837,.1631;-.0217,15.5189,-.1963;2.4687,12.7402,.1809;1.2451,13.4437,.0419;1.34,14.8554,-.2836;2.4988,15.6297,.2234;4.9284,12.8027,.1314;3.698,13.4778,.1777;3.7045,14.9176,.2899;4.9324,15.6001,.3159;7.3763,12.7691,.2222;6.1568,13.4859,.169;6.154,14.8755,.2486;7.3713,15.5628,.2501;9.8275,12.7534,.1626;8.5883,13.4628,.2224;8.5851,14.8697,.2455;9.8305,15.5856,.1463;12.3014,12.7787,.1047;11.0658,13.4766,.1042;11.0801,14.8989,.2233;12.3014,15.5758,.2554;14.7513,12.7899,.1774;13.5251,13.4962,.1496;13.5222,14.8913,.2303;14.7541,15.6269,.2773;17.1953,12.8034,.0651;15.9715,13.5176,.1432;15.9831,14.9404,.2293;17.2095,15.6496,.2262;19.6461,12.7827,.1258;18.4295,13.5151,.1528;18.4346,14.9348,.2874;19.6523,15.6255,.262;-.0145,17.0439,-.169;-1.2568,17.7765,.1226;-1.2166,19.1824,.0737;.0439,19.8719,.0626;2.4825,17.0069,.153;1.2689,17.7511,.027;1.2723,19.127,.0404;2.5277,19.8341,.0924;4.9068,16.9989,.2048;3.7203,17.7094,.1169;3.7413,19.119,.0304;4.9589,19.8418,.004;7.3785,16.9751,-.0178;6.1354,17.6969,-.0973;6.1775,19.1468,-.0105;7.403,19.8485,.0207;9.8474,17.0174,.1118;8.6241,17.7175,.0411;8.6325,19.1139,.016;9.8587,19.8423,.0587;12.3114,16.9748,-.0991;11.061,17.7123,.0192;11.0764,19.1168,.0074;12.3093,19.8502,.013;14.7816,17.035,.2029;13.5475,17.7203,-.0701;13.5345,19.162,-.0188;14.7404,19.8797,.036;17.2103,17.0358,.1626;15.9889,17.7324,.1104;15.986,19.1494,.0178;17.2085,19.8273,-.0035;19.6654,17.0335,.2064;18.4381,17.7188,.1284;18.452,19.1268,.0402;19.6785,19.8748,.053;-.0927,16.3398,-1.4002;6.5122,17.0426,-1.5797;12.953,16.9731,-1.547;1.7465,14.4507,-1.4155;10.184,14.3739,-1.728;16.9615,14.0717,-1.7498;1.2156,10.0227,-1.4;6.7612,8.9956,-1.5213;13.499,9.9101,-1.3959;3.7619,8.6769,-1.3698;10.4275,8.8288,-1.4227;17.8256,6.8181,-1.3933;-1.8434,2.5029,-1.3055;5.5622,2.4572,-1.3271;13.9121,2.5656,-1.4196;1.4073,1.3477,-1.3653;8.9787,1.0509,-1.4731;16.6015,.4723,-1.4358;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.7745587</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.4832154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2332108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37497.5704540</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35662.3886808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8110038</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9213795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.0469693</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0993299</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.1552540</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.6534564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0727465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.1078310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5954481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.6347368</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.7175484</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8669620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1877270</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.2320668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.6545244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2988897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.9936785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4034888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2762569</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.9029595</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.4206226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2318839</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.7979072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.2185248</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3379776</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.8808713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.3021878</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0375860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.8515154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.3646616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3129829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6892420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.9940479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3367218</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6807306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.6508614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2381041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6414787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.0247321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3087458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5909875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.4009646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2995049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5489743</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.9450438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3024864</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5449997</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.0459250</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2968778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.8324005</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.7411806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2898088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5493978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.5060572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2761329</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5499394</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.5722710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2959894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5309484</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.9567459</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2852305</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5179590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1638825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2962609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5114571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.2929661</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2952349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5086927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3035210</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2974718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5164037</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6088333</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3042038</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4946491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3580090</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3060777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4921835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3113488</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3085860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4885249</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4024525</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2976389</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4894112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3452873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3036550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4897303</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3839059</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3015765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4890082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3869449</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3021597</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4878497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4597923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3041402</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4885840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4850622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3027176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4879057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5367282</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4879290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5557404</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3025871</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4878530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5699473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3022801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4879865</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5779876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3024505</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4880379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5744253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3022944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4881060</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5823155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4881555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5849053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023559</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4881641</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5866387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023277</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4881734</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5870460</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023773</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.4881710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.5866461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3023630</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.488000</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-9.890465363684e-1 -4.099057226687e-1 4.300621546149e-1 -3.455322479825e-1 -2.074888968108e-1 -1.946906022751e-1 -1.011683104279e-2 -1.964713906726e-1 5.677275657222e-1 1.046093856499e-1 -2.976963946604e-1 -6.557506943338e-1 5.985943533829e-1 -1.903298918261e-1 -4.735105581496e-1 9.440599391815e-1 1.564535827451e0 5.470104234545e-1 7.692737513356e-1 -3.952025142642e-1 -1.220078714904e0 -2.027634983992e-1 -3.608764000751e-1 -1.593743553694e-1 -2.385299488158e-1 2.190680038726e-1 3.177453766570e-1 -1.024221059045e-1 -9.608991020148e-3 -3.556623224623e-1 -4.383187570629e-1 -9.756249149907e-2 -3.073375080372e-1 1.402525158322e-1 -5.150429537625e-1 1.349798203637e-1 -7.581713029100e-1 -5.560303081423e-1 4.466648359611e-1 -1.079888635250e0 -8.570729093698e-3 -7.253157812368e-2 -1.932406410941e-1 -6.615943091042e-2 -1.209541059687e-1 -2.239362327174e-1 6.967862121063e-1 -5.146594188569e-1 3.059892396359e-1 -1.797676344645e-1 
1.635636323075e-1 3.790601360102e-1 5.824403245506e-3 2.199583657083e0 1.149503196021e0 -1.753715322540e-1 -2.286867230504e-1 -3.546614050345e-1 -8.311373064022e-1 2.547782298073e-1 1.390095572068e-1 -4.089616913150e-1 1.226204283839e-1 -1.939659028129e-1 1.683440565041e-1 -1.468869413870e-1 -9.742162618702e-1 -1.450111109161e-1 -7.511338796323e-2 4.745040580587e-1 -6.180979107161e-1 -3.171981805111e-1 -1.564922453168e-1 -7.959956481680e-1 -3.822428435447e-2 -2.077219505152e-1 -7.984851091643e-1 3.582126529039e-1 1.032730302812e0 7.743491873370e-1 -3.435447905052e-1 -2.061048382027e-1 5.992380174498e-1 -1.293335397419e0 1.777755253534e0 -1.332570918932e0 -7.738059631741e-1 -1.501189740836e0 5.883533019297e-1 -9.005534445963e-1 1.026882754287e0 9.300180440158e-1 1.926152896567e-2 -1.666206541935e-1 -3.460487998092e-1 -2.818661082260e-1 1.349621224576e-1 -5.512533678094e-1 -1.958549909886e-1 -2.271268316542e-1 -9.323230227370e-2 -1.910255580915e-1 -6.647791705749e-1 1.065095943995e0 -1.992169583830e-1 
-6.039671818285e-1 -3.584333478990e-1 5.783661399338e-1 -5.209559508639e-2 -6.040954616768e-1 1.934249717741e-1 2.580860367176e-1 3.137480860215e-1 3.674312824872e-1 4.949836691580e-1 3.785143880487e-1 -1.418505857395e-1 3.045323769916e-1 4.546935619438e-1 -2.557677848048e-1 -4.183754679410e-1 -9.865593378793e-1 4.008379673027e-1 -6.029511274264e-2 -4.963819113939e-1 5.492984999847e-1 -1.589152812777e-1 7.464005314352e-1 4.227341426784e-1 1.999843129028e-1 1.001915854476e0 -1.389796585061e-1 2.390648764038e-1 -3.378966881541e-2 1.241418661493e-1 -6.231509046527e-1 3.841990462525e-1 2.619565716582e-3 -1.091961487456e-1 3.890164117547e-1 -1.726665139402e-1 -5.506066564991e-1 2.219085774464e-1 -1.301807674618e-1 -1.799707723175e-1 2.902017758112e-1 6.796083472485e-2 1.395588261365e0 -1.791582841502e-1 2.684104292748e-1 -1.926287752034e-1 -6.236337855848e-1 -2.074854431519e-1 -2.597807394071e-1 -3.089145476555e-1 -4.227735158268e-1 -7.200003402187e-1 -8.147934009924e-2 8.100046190343e-1 -7.432046111264e-1 
1.439223718455e-3 5.226591504265e-1 6.576677566144e-1 2.328484491113e-1 -7.422866487673e-2 -4.882032913815e-1 8.246580750513e-1 -3.483782679969e-1 1.283808489898e-1 6.646352266224e-2 -2.104635545533e-1 1.093805204916e-1 3.123149918802e-1 8.722814941855e-2 -3.024209493010e-1 8.664562723290e-1 -3.555261078465e-2 -7.283411960342e-2 1.601390812336e-1 -1.603313350953e-2 1.881986874533e-1 -1.248697996161e0 8.311842853095e-2 7.433263179975e-1 -1.540080755378e-1 4.406445791104e-1 6.235083564673e-1 6.215363733185e-1 3.871418714042e-1 6.975974182221e-1 -1.892436728244e-1 -3.585621948348e-1 -3.470681825836e-1 -5.247710737396e-1 -1.107329170686e-1 -7.035646613516e-1 -3.347347361432e-1 6.065203025496e-1 -3.288946434499e-1 -6.030333219023e-2 4.017570462815e-1 -9.468886850382e-1 4.622674780035e-1 -1.299824589388e-1 -1.074957482423e-1 -4.677047808378e-1 -6.348040729195e-1 -1.490770221225e-1 3.482189518473e-1 5.938982037932e-1 1.134843305140e0 -3.181923029447e-1 -5.050199101924e-1 -1.015761154351e0 -2.953812086751e-1 
4.585826714311e-2 -5.381645579868e-1 -2.140186744726e-1 -3.376623784723e-1 1.312052608558e0 -1.435156910772e-1 -5.071607750977e-1 -1.631691503492e-1 7.858062556418e-2 -1.660838883817e-2 -6.496974595905e-1 5.796416986661e-1 -3.195556609955e-1 -3.779685227231e-1 -1.374744721633e-1 1.540204720848e0 -3.787097990971e-1 -9.132916513099e-1 -4.473740699845e-1 -1.322552464183e-1 4.834422635695e-1 8.022190209484e-1 1.274068204202e0 9.405666672387e-1 2.486638688661e-1 -3.107035553688e-1 3.338389865511e-1 2.325562881475e-1 -1.937820365606e-1 -3.676879514296e-1 -6.348533102175e-1 1.542430755169e-1 -7.596148481408e-1 -1.161760642239e-1 4.314291045994e-1 -4.706651365872e-1 2.299786078147e-2 3.818874263948e-1 -5.565388857548e-1 -8.866297552394e-1 -2.251099552050e-1 8.773358681946e-1 -1.426106142940e0 -3.578016169776e-1 -4.877226884873e-1 -4.441106014756e-1 -5.570920457395e-1 9.458751203995e-2 -4.218956802393e-2 6.856056512073e-1 -5.662915455227e-1 -8.040117188008e-1 1.050762674319e-1 4.564665491703e-2 -8.879100390442e-2 
-9.104608768307e-1 -3.467654299819e-1 -7.894850014854e-2 3.307365135232e-1 1.765585941527e-1 5.625495471142e-2 -6.142023630497e-1 4.676423936921e-1 -9.003352384711e-1 -8.247177869728e-2 5.949065230965e-1 -5.664308163069e-1 3.450353491320e-1 1.514776531947e-2 -4.592478314137e-1 -8.092156072478e-1 2.424786034475e-1 -1.039752079647e-1 -4.238298513545e-1 -3.609651698642e-2 1.777957179784e-2 3.072350951395e-1 -9.104434967297e-1 -3.880591413374e-1 2.656174912461e-1 1.787461455711e-1 4.355926335979e-1 2.763675748720e-1 1.828834690231e-1 -1.254047220551e-1 -6.016794447845e-1 -7.831010541574e-1 -2.709837489503e-1 -1.851518639972e-1 -6.674346123151e-1 -6.064851060654e-1 -6.049445379338e-1 4.325470181687e-1 -5.960338321192e-1 3.808964978271e-1 1.524009566959e-1 7.691158285544e-2 1.659694870096e-1 -3.126872439104e-1 -2.239562711422e-1 3.949808883838e-1 -1.771748857377e-1 3.964482060974e-2 2.562283695578e-2 8.662925489905e-1 3.585073541767e-1 1.770934162779e-1 4.896340119337e-1 4.889010922830e-1 -2.799392147370e-1 
-1.059132493226e-1 -6.571749686335e-1 -6.288254939362e-2 -1.984771441847e-1 3.194314474061e-1 9.728596709683e-1 -4.784573641154e-1 -2.027773746758e-1 5.597032153654e-1 2.377351578778e0 -6.209482039392e-1 1.057699859997e0 5.683435676569e-1 1.180530931889e-1 3.014416925857e-1 -3.081696160329e-1 2.120186179218e-1 -1.692147943517e0 2.339319982491e0 5.430947480531e0 -1.549779967727e-1 -1.909899939976e-1 8.471487346526e-1 -7.546798825744e-1 -4.500905356527e-1 6.674441753181e-1 -4.361513423383e-1 2.515425002131e-1 5.424513579295e-1 -1.521589796034e-1 -6.926835607294e-1 -6.730535403528e-2 -3.933677591665e-1 3.903675626518e-3 -2.848994160206e-1 -4.333030182179e-2 -2.266985967924e-1 4.911572526157e-2 1.754963344111e-1 -2.116623969116e-1 3.779015350560e-1 -4.397402474413e-2 4.361988061299e-1 2.202106200778e-1 6.429568093173e-1 1.427223368681e-1 -7.883793221715e-2 6.616129737289e-1 2.124637220702e-1 3.327411437967e-1 3.606993999945e-1 -7.497087212731e-2 2.635811517388e-1 2.047454666379e-1 3.181201898903e-1 
1.342220767479e-2 2.843270004732e-3 -2.558594898953e-1 -9.343116044051e-1 -4.114772701106e-1 1.732627771104e-1 2.650240475578e-1 -4.852718623727e-1 -5.949746127401e-1 1.946002598732e-1 -9.335106390774e-2 -3.223250101922e-1 -5.870373678830e-1 -1.722662810779e-1 -1.967261010272e-1 5.831606441256e-2 1.933250999743e-1 -8.346228228988e-4 -2.290926883736e-1 -1.518036863712e-1 -7.534507835507e-1 1.652204195452e-1 1.761089294029e-1 6.353005774809e-1 2.142025298759e-1 2.761781484852e-1 -5.301727526567e-2 -2.388099342135e-1 6.797501562612e-1 1.857123896565e-2 -8.434509898529e-2 -7.480142232759e-3 -1.024314087696e-1 -3.443051195215e-1 -2.450713862338e-1 5.243951740499e-2 3.751472056368e-2 -1.787214466876e-1 -9.122049852578e-1 3.704765222916e-1 -3.550692585435e-1 -1.806740793313e-1 3.052679027905e-1 4.115041668265e-1 -1.771447017452e-2 1.969220851977e-1 -6.836873632115e-2 -8.912580011627e-1 -3.608378402439e-1 5.095889072839e-1 -9.306633258921e-1 -9.738966265443e-2 4.946818532838e-1 6.991858059363e-2 6.239644566987e-1 
4.810558994759e-1 -8.379863366976e-1 -1.284137323202e-1 6.010289647558e-1 -3.754922599312e-1 2.973780029752e-1 -6.460931175666e-1 -1.115057515860e0 -9.057495258582e-2 -2.154052452400e-1 9.626957128805e-1 -1.019943154184e-2 -3.259870912229e-1 -6.753397007708e-1 2.373491726451e-2 2.711399003435e-1 4.281969097444e-1 1.632126812713e-1 -1.420897885560e-1 -8.642741567289e-2 3.476022378905e-1 4.526300089121e-1 -4.499635753501e-2 1.259973264283e-1 -3.344766396041e-1 -1.902933834690e-1 3.461840706191e-1 -4.734014652196e-1 5.975865535891e-1 2.266560629930e-1 3.018033587785e-1 1.910657287933e-1 4.413293535966e-1 1.156980275305e-1 -1.888504632417e-1 -1.576843493812e0 -9.051142125086e-2 -3.870680912750e-1 -1.884723613245e0 4.689537868684e-1 2.850179053034e-1 -2.953059075873e-1 -5.755551747320e-1 -7.128034163121e-1 -3.968514553818e-1 -1.511192024695e-1 -3.113748462855e-1 -3.533528446642e-1 -9.930194951672e-2 9.008170440278e-2 -1.886601149266e-1 1.978232892568e-1 2.934574560657e-1 7.100860267916e-2 5.882615987910e-2 
-3.276288892806e-1 1.082671138741e-1 -1.272629019197e-1 -2.728167382192e-1 -1.710112603956e0 2.580169807086e-2 1.954991979514e-1 -9.453096669776e-2 1.609466522230e-1 3.733514057698e-1 1.395922277373e-1 -9.852597722935e-2 1.825444569926e-2 1.587252859040e-1 -2.940727957684e-1 -4.534388298072e-1 -2.886370911642e-1 4.710240203278e-1 -2.219385357313e-1 -1.366574398392e0 -6.784696652580e-2 2.971109908651e-1 -1.833640387301e-1 2.033816011314e-1 -5.219805451427e-2 -1.322901620010e-1 4.766830339261e-2 1.561944770305e-1 1.487073970764e-1 -4.396791492040e-1 3.767426482171e-1 2.806351463526e-1 2.480801222721e-1 6.323425888194e-1 1.636039941125e-1 5.113077413744e-2 5.997816477197e-2 3.320971635682e-2 3.720954099572e-1 1.118058141465e0 -2.791009623345e-1 3.018013560951e-1 9.475355541158e-1 1.797403946250e-1 -3.477292515767e-1 1.014297916787e0 1.574337504418e-1 -6.849769328205e-1 2.504340836380e-1 3.330261357008e-1 -5.513133925888e-1 -2.830846429217e-1 -9.489034836313e-1 1.187349727315e0 1.499796645420e0 3.342507129396e0 
-4.294074013811e-1 1.729443315611e0 2.907815997718e0 -2.341129128044e-1 -2.968191177414e0 -6.142761969697e0 5.204629460981e-1 8.512421984077e-1 1.316106587563e0 -7.136695382468e-1 -8.891505952032e-1 6.526435768526e-1 -2.243907117083e-1 -9.005202080694e-1 -4.745868623587e-1 1.901669112341e-1 -5.047254593661e-1 1.810386681260e0 3.900522343221e-1 -4.653684430164e-1 5.588149335915e-1 1.643739941952e0 8.669600917244e-1 3.741072199545e-2 3.035387761907e-1 -1.535141770772e-3 2.021251535065e0 2.625499176280e-1 2.606126815885e-1 6.159877319189e-1 2.634759265699e-3 3.340831565493e-1 -9.479219727129e-1 -1.084697450702e-1 3.674812570269e-1 -9.083430028635e-2 3.621714965809e-1 -3.025081419704e-1 1.089910655627e0 -4.697528633321e-1 1.019190925637e0 4.204905014855e-1 -1.562776513134e-1 3.729309607673e-1 -2.788029858347e0 1.533673671301e-1 8.518316967089e-2 1.303279785994e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.479369591349e-2 -2.262122402089e-1 -1.993432930890e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.142761969697e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.979445066110e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.142761969697e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019948818344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820873436338e-1 5.161411123659e-1 4.495959944980e-1 7.524977245775e-1 4.383738986893e-1 5.230846274197e-1 1.845110366834e-1 5.088214910650e-1 4.955091380041e-2 3.459133674208e-2 4.035508045360e-3 2.910708059879e-2 4.755075022530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012883600216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946823972299e-1 5.110837677040e-1 4.688724657722e-1 7.632575052128e-1 4.550701851104e-1 4.756617015090e-1 1.750206899069e-1 5.085707986298e-1 4.542144962893e-2 2.584287428526e-2 4.671545040104e-3 3.579448151487e-2 4.893373867169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996846380448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922795955653e-1 5.836265799117e-1 3.800833488578e-1 5.938366449810e-1 3.828264246673e-1 5.533322388394e-1 3.004610083271e-1 5.175551287489e-1 5.236028277861e-2 6.350201822958e-2 6.100786329222e-2 6.007316405127e-2 5.590208219756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038166836406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011410932072e-1 5.034504680067e-1 4.514558474498e-1 7.825978035212e-1 4.853365048668e-1 5.089404095848e-1 1.776264121237e-1 4.639672229301e-1 5.046730801054e-2 3.475998328433e-2 6.166159632267e-3 2.597495622522e-2 4.628266756373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012933587822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964724979267e-1 5.163295020182e-1 4.760734494618e-1 7.529680997873e-1 4.747029836067e-1 4.947699047588e-1 1.685512809917e-1 4.737451821766e-1 4.764488054235e-2 3.300945519155e-2 6.124076331743e-3 2.606204056231e-2 4.648023446613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997978765374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.622244120655e-1 6.044546273099e-1 3.727278003964e-1 5.696086089559e-1 3.761855424597e-1 5.144022132090e-1 3.134069985475e-1 5.658079974928e-1 5.786869774728e-2 6.802329238811e-2 6.986078117687e-2 7.153683084829e-2 5.187096277638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924951964527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.382225367174e-1 5.786047150281e-1 4.467201678841e-1 5.823212898361e-1 4.168271300514e-1 4.887258888838e-1 2.190872646862e-1 5.355581489616e-1 4.838483510410e-2 3.604813466719e-2 4.176448213737e-2 4.638557219403e-2 4.630179837538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014752467647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952692545441e-1 5.094082722765e-1 4.584416916775e-1 7.786125000977e-1 4.546317174501e-1 4.944797570215e-1 1.758042821042e-1 4.851721726293e-1 4.785526918141e-2 3.208483510571e-2 4.867701986464e-3 3.047012118229e-2 4.765489239067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987253983800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839446041599e-1 5.163129144752e-1 4.560948124894e-1 7.486104561873e-1 4.381179916138e-1 4.982919230994e-1 1.776284215189e-1 5.046323186202e-1 4.775644135941e-2 3.221376810157e-2 3.515349102246e-3 3.374735334089e-2 4.638762973122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993692878076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843233712363e-1 5.158776934501e-1 4.455505122350e-1 7.541936259681e-1 4.590503066282e-1 4.941961231344e-1 1.806567913353e-1 4.958945116245e-1 4.593218731084e-2 3.149942796541e-2 3.476486441897e-3 3.446460912714e-2 4.857723161915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001416922198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963551956524e-1 5.145065437140e-1 4.435479229012e-1 7.250240390654e-1 4.920062614019e-1 5.095526510539e-1 1.809600839324e-1 4.730139742502e-1 4.639159977634e-2 3.585818761117e-2 6.774695069310e-3 2.878764337575e-2 4.863812439450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984236545970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887007747890e-1 5.844399652758e-1 3.913014566131e-1 5.776268256477e-1 3.907646778606e-1 5.451829251706e-1 3.009196270437e-1 5.246615688851e-1 4.981921550341e-2 6.124863213537e-2 6.140239424148e-2 5.415545052745e-2 5.401303227661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003212423404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995707397373e-1 5.170437896944e-1 4.377752045442e-1 7.239442040351e-1 4.616483259366e-1 5.177737394732e-1 1.751475751719e-1 5.095139446204e-1 4.635108201934e-2 3.190063308002e-2 5.153036783871e-3 2.773686935251e-2 4.965327895471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014517004231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894082065657e-1 5.142648716447e-1 4.608432610341e-1 7.603807843686e-1 4.431113779576e-1 4.801235630038e-1 1.810691171770e-1 5.232109556641e-1 4.528974418063e-2 2.547658608326e-2 4.414062019634e-3 3.522097032754e-2 5.170350420446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975857344783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902373779048e-1 5.918505811009e-1 3.722876446019e-1 5.817534669916e-1 3.778296358568e-1 5.604883320782e-1 2.914971036220e-1 5.239175205967e-1 5.131820795147e-2 6.157399415894e-2 6.121453952595e-2 5.797657711608e-2 5.391236327736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037041300824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879436553836e-1 5.080095971396e-1 4.395573362698e-1 7.623332136203e-1 4.797378781199e-1 5.084897420562e-1 1.998657456895e-1 4.861290333802e-1 4.909847872313e-2 3.363462837513e-2 6.266376943874e-3 2.544877045351e-2 5.052684466893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992161743425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978852838209e-1 5.315765367070e-1 4.514839727952e-1 7.088698997351e-1 5.037308908065e-1 5.016507882456e-1 1.641853571663e-1 4.750683613116e-1 4.412160200090e-2 3.170544049894e-2 1.052855601028e-2 2.385148082225e-2 4.750357350498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.052515698059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.627812639624e-1 5.975433197542e-1 3.741333002531e-1 5.729886612905e-1 3.654112918309e-1 5.194907871218e-1 3.512755857207e-1 5.351506628862e-1 5.592717363608e-2 9.544479647359e-2 8.541548588718e-2 9.133207413289e-2 4.562129510915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995656098268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930549470325e-1 5.428504703038e-1 5.520373513805e-1 6.850104352400e-1 4.582752530443e-1 4.367971972805e-1 1.628159247863e-1 5.027075312500e-1 4.659722702901e-2 2.108743507808e-2 1.205300038603e-2 3.759256846290e-2 4.477675699373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981274353201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871903522299e-1 5.162564177290e-1 4.355945577527e-1 7.259999506310e-1 4.336089386985e-1 5.165446944499e-1 1.897388216287e-1 5.082624548357e-1 4.902801775981e-2 3.489568894014e-2 5.240997563999e-3 3.169093459320e-2 4.722252638802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987140671593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786273308488e-1 5.183510636962e-1 4.430541484583e-1 7.474594820832e-1 4.391578089501e-1 5.066722683386e-1 1.784359295193e-1 5.113573072744e-1 4.726156675035e-2 3.088547247732e-2 2.919879472835e-3 3.545262616536e-2 4.750578755849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995727909670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871526838598e-1 5.145472711181e-1 4.479817342651e-1 7.388652164366e-1 4.540351420697e-1 4.950240425937e-1 1.844955463008e-1 5.053978632566e-1 4.515715541749e-2 3.226145496580e-2 4.330117338981e-3 3.596012242207e-2 5.051955962527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993169671320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783295459414e-1 5.198659746686e-1 4.378581990129e-1 7.451251464641e-1 4.555861248691e-1 5.044688447640e-1 1.806732729553e-1 5.061022525114e-1 4.559069445634e-2 3.340183189443e-2 2.674478783210e-3 3.414443415306e-2 4.934887084649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014540641451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842962176046e-1 5.198555627878e-1 4.445597442271e-1 7.421396109725e-1 4.726183993249e-1 5.139945572110e-1 1.820973132121e-1 4.917476930186e-1 4.701921290807e-2 3.347019979565e-2 6.904254001660e-3 2.779546138084e-2 4.804241500669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011075440519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972561813709e-1 5.085083547255e-1 4.456457430215e-1 7.591689986039e-1 4.558185244587e-1 5.035449417281e-1 1.785956683127e-1 4.993885425149e-1 4.718699391096e-2 3.289156151426e-2 4.860133360659e-3 2.991280833456e-2 4.829698866224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010152527339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975279289027e-1 5.128190169353e-1 4.470340450932e-1 7.548619251845e-1 4.505069732301e-1 5.001834755632e-1 1.723114719245e-1 5.134794921276e-1 4.743986466611e-2 2.690313891302e-2 4.615230162824e-3 3.463115921392e-2 4.783880542204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978408446117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.439408539734e-1 6.165153338748e-1 3.732249796751e-1 5.521860962740e-1 3.835933176462e-1 5.441024773151e-1 3.206936918367e-1 5.247705338754e-1 4.804457791908e-2 7.318655323087e-2 7.368190538338e-2 6.987799848721e-2 5.459012662604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938375698749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614345692077e-1 5.748511560540e-1 4.523320928279e-1 6.103230641381e-1 4.620756531697e-1 5.048891695320e-1 1.835122845879e-1 4.957129656778e-1 4.622629475735e-2 3.607611195215e-2 2.732982451941e-2 3.603483596841e-2 4.757767635699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958121654370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.805748434533e-1 5.976342490082e-1 3.764059606489e-1 5.774502875068e-1 3.923945560131e-1 5.493695189495e-1 2.774229879024e-1 5.358218752333e-1 4.841202019569e-2 5.782141711983e-2 5.771925732675e-2 5.327185702611e-2 5.382282398583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956356412238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.630651791040e-1 6.079128438344e-1 3.874874824519e-1 5.451278262376e-1 3.704779456350e-1 5.555646611353e-1 2.961958919125e-1 5.528091571003e-1 4.922340051687e-2 5.744439236222e-2 6.292670902439e-2 5.602999880398e-2 5.209092412004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029183891565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065171233397e-1 5.013176840957e-1 4.744401912787e-1 7.687776891102e-1 4.538389058513e-1 4.728098783549e-1 1.842250409583e-1 5.029331375661e-1 4.709243735911e-2 2.597556169611e-2 7.725020544193e-3 3.418370486160e-2 4.934751654899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988249187747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928986143401e-1 5.139465102166e-1 4.560739789717e-1 7.571510336349e-1 4.577114652183e-1 4.873693481302e-1 1.664572521061e-1 4.919248164538e-1 4.621238748523e-2 3.276930096723e-2 2.530100436418e-3 3.629593443950e-2 4.690844534746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995763570895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813615744987e-1 5.158731855413e-1 4.536176039793e-1 7.584661549436e-1 4.350615894465e-1 4.969009431180e-1 1.782983232837e-1 5.108147402864e-1 4.719267310500e-2 3.353974345820e-2 2.509094638362e-3 3.466189937893e-2 4.746604521752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009176869837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918584460662e-1 5.122674543541e-1 4.598716011574e-1 7.383581310453e-1 4.660052665422e-1 5.052822164796e-1 1.879071328034e-1 4.820154472499e-1 4.957132779675e-2 3.411236362795e-2 6.174801059633e-3 2.980749958259e-2 4.594518207167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018025860578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977507400278e-1 5.084459566413e-1 4.557785320903e-1 7.669328719787e-1 4.830546234750e-1 5.054855448659e-1 1.794059448137e-1 4.614515390290e-1 5.012951843749e-2 3.355785232573e-2 5.607953202637e-3 2.594274898351e-2 4.448203470660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991069344800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042321002952e-1 5.783820246086e-1 3.829990659658e-1 5.907248639063e-1 3.964891562066e-1 5.476739086477e-1 2.916451582774e-1 5.159079903973e-1 5.057765149574e-2 6.254519149096e-2 6.488320131415e-2 5.245697442087e-2 5.255205777327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990759885247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771990213768e-1 5.192167462163e-1 4.535263552146e-1 7.430904123913e-1 4.356235242951e-1 5.072572628389e-1 1.822291019888e-1 5.051375840558e-1 4.852696260395e-2 3.675440888178e-2 2.425373304123e-3 3.422944759831e-2 4.554368448099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000693108283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745701345592e-1 5.195835791332e-1 4.486092562607e-1 7.553615852680e-1 4.420119370025e-1 4.995027179961e-1 1.826761343628e-1 5.127761924372e-1 4.654603692482e-2 3.322582281336e-2 2.678617931456e-3 3.502957031254e-2 4.812152328132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995874910603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722670349353e-1 5.214981752040e-1 4.380753314556e-1 7.519125207237e-1 4.472816834980e-1 5.128374710674e-1 1.776593461683e-1 5.073799972205e-1 4.747547711658e-2 3.584210449037e-2 1.877152980454e-3 3.391526073110e-2 4.785335501163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998770144463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898894398096e-1 5.129468990858e-1 4.520934232950e-1 7.683305464874e-1 4.471698620514e-1 5.006203022915e-1 1.695737503855e-1 4.961208752091e-1 4.789629184302e-2 3.459830688267e-2 1.864580923202e-3 3.155900558197e-2 4.610686061643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985237713089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819972755843e-1 5.207235889810e-1 4.520531340544e-1 7.309034691872e-1 4.374493322498e-1 5.020876079471e-1 1.756816490044e-1 5.168495825276e-1 4.616851607462e-2 3.578848691286e-2 2.885499035126e-3 3.465694193066e-2 4.799262959966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995948059056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712317737409e-1 5.191006289599e-1 4.439054820810e-1 7.668379867970e-1 4.359120501675e-1 5.097109383346e-1 1.803551233839e-1 5.071132125091e-1 4.839453254083e-2 3.261198828732e-2 2.048281016745e-3 3.233019421457e-2 4.639586702312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986323110511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732230959167e-1 5.245622797141e-1 4.433779494218e-1 7.298642553436e-1 4.456620533340e-1 5.194376425277e-1 1.734796486014e-1 5.054545336337e-1 4.858200350235e-2 3.839114813221e-2 2.132745757952e-3 3.624394498446e-2 4.591180964119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035038570620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908558985591e-1 5.028080139119e-1 4.564142970892e-1 8.097758637743e-1 4.461745046374e-1 4.718556466229e-1 1.850696211262e-1 5.101190703721e-1 4.464745473612e-2 2.775329391980e-2 5.053136038998e-3 3.505844235405e-2 4.945332747747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007948366280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845706781788e-1 5.160204547578e-1 4.556571303512e-1 7.340592024175e-1 4.380409782190e-1 4.922638592149e-1 1.921845129266e-1 5.298709147663e-1 4.726203579084e-2 2.736734975175e-2 5.195267989746e-3 3.640375170792e-2 4.905223020800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998734759310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641357538932e-1 5.243307494578e-1 4.352937152709e-1 7.497919091356e-1 4.350165867975e-1 5.172183072253e-1 1.892038453344e-1 5.177399210381e-1 4.797801584773e-2 3.288307817639e-2 2.001306129295e-3 3.462343633337e-2 4.851813467002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987034032424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755507376713e-1 5.222218831275e-1 4.483097843172e-1 7.328138769533e-1 4.428899995997e-1 5.047030704138e-1 1.814619067414e-1 5.087995416966e-1 4.725146445669e-2 3.449484899371e-2 2.806715569956e-3 3.846605069082e-2 4.726415219168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038797283731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892571965484e-1 5.040411183739e-1 4.732897148189e-1 7.990304168461e-1 4.400845822390e-1 4.594432726404e-1 1.910651584840e-1 5.215848448867e-1 4.541196139250e-2 2.466630930026e-2 6.165581158333e-3 3.559545816740e-2 4.916166887465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983547423243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858252588022e-1 5.176297625205e-1 4.504700450666e-1 7.437804731491e-1 4.426778631416e-1 5.041848458064e-1 1.707371102126e-1 5.031350792079e-1 4.770714917831e-2 3.589006760430e-2 2.740850589604e-3 3.214899671262e-2 4.661992125166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989964279867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842696652020e-1 5.168826181188e-1 4.392073623153e-1 7.540642606114e-1 4.463033759829e-1 5.066804023270e-1 1.744053108246e-1 5.066344394524e-1 4.761762547247e-2 3.192258813772e-2 2.490406837435e-3 3.211828207104e-2 4.736794251360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987465252379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685878546813e-1 5.254049581624e-1 4.496194032247e-1 7.382187407256e-1 4.378358006772e-1 5.003877314509e-1 1.784160568242e-1 5.189988297253e-1 4.639375338157e-2 3.200992612129e-2 2.014467202968e-3 4.141075261193e-2 4.816697759003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036443338992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921785799817e-1 5.016491773387e-1 4.582729896229e-1 8.093400528570e-1 4.538004906560e-1 4.772831489825e-1 1.786430646662e-1 5.028342316299e-1 4.624757031571e-2 2.974842515492e-2 4.790244337954e-3 3.396538879151e-2 4.768997465691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995774381621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.672962720563e-1 5.230047137614e-1 4.425547381419e-1 7.446506014388e-1 4.414397546719e-1 5.169647252174e-1 1.870937684988e-1 5.090494889988e-1 4.809610503587e-2 3.366313242586e-2 2.968129358877e-3 3.228719689632e-2 4.670575511925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993366024288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772918017349e-1 5.174670906447e-1 4.399805066809e-1 7.644973059358e-1 4.348197892614e-1 5.056139401225e-1 1.781361266500e-1 5.145845876583e-1 4.723273269783e-2 3.135554571941e-2 1.996564551724e-3 3.261529163815e-2 4.777474099191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992018506634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780971514421e-1 5.202079504831e-1 4.455489030373e-1 7.355768475718e-1 4.392976667807e-1 5.134241810553e-1 1.743611469727e-1 5.143992572014e-1 4.826448975377e-2 3.604250691690e-2 1.636920021412e-3 3.775748019981e-2 4.740400519767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014896742332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017540811022e-1 5.067081379662e-1 4.739887647919e-1 7.660057524304e-1 4.496318041056e-1 4.672931346797e-1 1.728844714293e-1 5.149747606961e-1 4.537650428578e-2 2.690210449237e-2 5.209837349792e-3 3.462512942779e-2 4.954225957536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996895945342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690424238689e-1 5.230874241934e-1 4.412894116772e-1 7.418309463139e-1 4.375560515595e-1 5.160636942349e-1 1.883228367147e-1 5.118872853884e-1 4.943089850952e-2 3.556750152916e-2 3.010622039114e-3 3.301503444820e-2 4.679181486532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988284556342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.640956197777e-1 5.253713789635e-1 4.254980034962e-1 7.370975877493e-1 4.302717725654e-1 5.229227823184e-1 1.863436233995e-1 5.293268687191e-1 4.716793913408e-2 3.374270561840e-2 1.950654948558e-3 3.523788911307e-2 4.925773053847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990575123354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710281313776e-1 5.232177675781e-1 4.404457395437e-1 7.416125573658e-1 4.343891968499e-1 5.148256718925e-1 1.834454489231e-1 5.154886771745e-1 4.859606560706e-2 3.432214965473e-2 2.475695699410e-3 3.366832128927e-2 4.705970039842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988885701409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699142155045e-1 5.235281505148e-1 4.379010552756e-1 7.315689867798e-1 4.447043808785e-1 5.193782600706e-1 1.900563288133e-1 5.042471959881e-1 4.963112927022e-2 3.705550695507e-2 2.096161802625e-3 3.288309353977e-2 4.592123601629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995413523960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992991566189e-1 5.098853545716e-1 4.483952764032e-1 7.529748113774e-1 4.385981856558e-1 4.839668279645e-1 1.776869693066e-1 5.188741280673e-1 4.554841142349e-2 3.191229480898e-2 4.756065005475e-3 3.431468858530e-2 4.920135417203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994548111641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718848618191e-1 5.229013913592e-1 4.442944094627e-1 7.368505862065e-1 4.382923383127e-1 5.154031234517e-1 1.857859247226e-1 5.113257818203e-1 4.810498089086e-2 3.516185198018e-2 2.907465170814e-3 3.494339185617e-2 4.669200458796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991601446364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735639330646e-1 5.208986128211e-1 4.337361157150e-1 7.506639847574e-1 4.412829782545e-1 5.225468767228e-1 1.780846009596e-1 5.061407827256e-1 4.952552327637e-2 3.520044811494e-2 1.845601121003e-3 3.207985199416e-2 4.603213683661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003349851476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865701427808e-1 5.147015162295e-1 4.492434473121e-1 7.691385046792e-1 4.509064071059e-1 4.993959727728e-1 1.712366745007e-1 4.970576135081e-1 4.714743616582e-2 3.629731760129e-2 2.236577687433e-3 3.258070003423e-2 4.683754109806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995795230566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851484855621e-1 5.154043051106e-1 4.510569218453e-1 7.504179345827e-1 4.526310186306e-1 4.967762461807e-1 1.756574836740e-1 5.029840691316e-1 4.684517412801e-2 3.231783320990e-2 2.934877142039e-3 3.639156302459e-2 4.722931834388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995086018323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765381204821e-1 5.187961817587e-1 4.570817637005e-1 7.558508672009e-1 4.417692477184e-1 5.003138174715e-1 1.795883603812e-1 5.005572115871e-1 4.815154615433e-2 3.365987100068e-2 3.230249432138e-3 3.386906698721e-2 4.567971444783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004947824583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022649359149e-1 5.071329160050e-1 4.396856208177e-1 7.489038933992e-1 4.575899910550e-1 5.134129631858e-1 1.826161045597e-1 4.913933358129e-1 4.810361621654e-2 3.391457797950e-2 5.357114473186e-3 2.759614116911e-2 4.697661399418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974054596562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.828295417648e-1 5.927369445866e-1 3.924935143593e-1 5.672029314989e-1 3.881019993162e-1 5.469420595169e-1 2.948545715718e-1 5.308171050605e-1 4.960459128100e-2 5.773776261080e-2 6.349062169950e-2 5.432401369224e-2 5.291893960355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019578457836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817659330843e-1 5.176493198878e-1 4.791265423919e-1 7.661462419679e-1 4.463550247660e-1 4.700169244776e-1 1.764262352996e-1 5.171779662208e-1 4.636133074398e-2 2.587892594273e-2 4.523680174757e-3 3.930295516597e-2 4.884737771220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012728187143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942682993272e-1 5.097920625212e-1 4.626565312662e-1 7.525024576201e-1 4.419045225002e-1 4.798863676019e-1 1.844163274872e-1 5.220198818244e-1 4.642942167063e-2 2.658450354962e-2 4.655060612712e-3 3.833107650756e-2 4.928167465418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970465929803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893403003390e-1 5.903727181720e-1 3.843564893188e-1 5.800519669810e-1 3.935548097555e-1 5.463413930086e-1 2.876902379266e-1 5.227949691818e-1 4.961374924646e-2 5.863206542861e-2 6.056756909355e-2 5.356540568138e-2 5.358425566930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010219486309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994971555340e-1 5.069834701001e-1 4.424956486955e-1 7.559269143032e-1 4.712823502293e-1 5.095559960486e-1 1.858618857312e-1 4.784059602045e-1 4.746040579547e-2 3.287787257027e-2 5.515269759052e-3 2.756903103346e-2 4.678752630478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021109853576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114444119401e-1 4.995421624801e-1 4.720493251456e-1 7.790994831114e-1 4.701733817490e-1 4.900795616858e-1 1.751894931594e-1 4.648477875003e-1 4.844800436937e-2 3.272114117474e-2 6.083059384114e-3 2.758146206194e-2 4.385057981386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994066537569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776952309879e-1 5.203681982172e-1 4.446485158520e-1 7.561879723944e-1 4.535608508431e-1 5.038902824707e-1 1.743993517358e-1 4.992535839989e-1 4.675189668214e-2 3.442321895217e-2 2.186140803706e-3 3.275602903533e-2 4.794526559587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993036479685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769874419508e-1 5.190317022194e-1 4.417300522098e-1 7.530702207107e-1 4.471847538738e-1 5.072651521552e-1 1.786949543832e-1 5.048313389970e-1 4.648836901810e-2 3.361957770372e-2 2.948631010104e-3 3.272512380712e-2 4.845916164641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008623742106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960325987420e-1 5.128442067988e-1 4.680784574165e-1 7.553276977049e-1 4.556904797528e-1 5.012620229303e-1 1.730170002307e-1 4.854759628175e-1 4.858510283997e-2 3.361021746271e-2 5.062858631777e-3 2.763952437614e-2 4.599761240179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.906282837558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.496309491136e-1 5.740462436265e-1 4.275054485846e-1 5.790129797237e-1 4.088944393812e-1 5.491321642072e-1 2.070768165648e-1 5.045401808274e-1 5.212311782217e-2 3.913105057267e-2 2.404796943807e-2 4.281744493425e-2 4.832403276236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983510437889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037409764720e-1 5.766702126324e-1 3.852296906532e-1 5.916750815957e-1 4.203052930232e-1 5.200500531626e-1 2.898757223554e-1 5.278390190243e-1 5.689219558869e-2 5.394869120665e-2 5.366871790978e-2 5.529715471842e-2 4.831762954615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004648226237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.723119393307e-1 5.968068359116e-1 3.810920308972e-1 5.604861168850e-1 3.833699166765e-1 5.251953455980e-1 3.131419560631e-1 5.712006434588e-1 5.591757808733e-2 5.559423654470e-2 7.013589923744e-2 7.043261214013e-2 4.896311540692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014681702358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817038070895e-1 5.153090663676e-1 4.650023633062e-1 7.408721478515e-1 4.409680618325e-1 5.085660320683e-1 1.905081786508e-1 5.051201784366e-1 4.842027731041e-2 3.550904321305e-2 5.495029772816e-3 3.036260342206e-2 4.684491303635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.898437838652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029961397437e-1 5.941608373659e-1 4.206524165940e-1 5.245208846803e-1 3.837383875126e-1 5.470510677968e-1 2.586856670003e-1 5.241782409207e-1 5.238810925571e-2 4.501723759712e-2 3.739114119957e-2 5.636461103026e-2 5.129309795551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969368923028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.809799997610e-1 6.325895058906e-1 3.884221502499e-1 5.642164822037e-1 4.940211974441e-1 5.753932895248e-1 2.029966493172e-1 4.790891658735e-1 4.946006607679e-2 6.179913489146e-2 5.351069399176e-2 3.633505751544e-2 5.055553028776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023231320436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828644966272e-1 5.061937103403e-1 4.456933006249e-1 8.013733428741e-1 4.467962682501e-1 4.731507655024e-1 1.900445042781e-1 5.134473118601e-1 4.414477096624e-2 2.554529618738e-2 4.145065755266e-3 3.776424727838e-2 5.206823989205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986789753064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754622949099e-1 5.216842501661e-1 4.452075978877e-1 7.355180104174e-1 4.398140022084e-1 5.119688871919e-1 1.789952271922e-1 5.096322085625e-1 4.853102333224e-2 3.365228164843e-2 1.981002062924e-3 3.784026739546e-2 4.650270008885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922596810009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034255940659e-1 5.920319922639e-1 4.028601569540e-1 5.425019514729e-1 4.175239483847e-1 5.488834381274e-1 2.566023066119e-1 5.215006826031e-1 4.624590973221e-2 5.089229073367e-2 4.887043678474e-2 4.198824141692e-2 4.926986085787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980732632414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.748594176239e-1 5.999540992663e-1 3.975021317738e-1 5.828702267864e-1 3.869666026323e-1 5.356140064190e-1 2.981427395043e-1 5.119792678970e-1 5.176642986158e-2 6.300602227869e-2 6.573318630883e-2 5.900852292458e-2 5.332997913709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024996655086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.092656716962e-1 5.022164999970e-1 4.961512565783e-1 7.839596522620e-1 4.514060622378e-1 4.444626441307e-1 1.715212342202e-1 5.083127827000e-1 4.435141251645e-2 2.447152880461e-2 6.412041670421e-3 3.435491392054e-2 4.811095435147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985894692602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807156628171e-1 5.206166442923e-1 4.496739914202e-1 7.367125377603e-1 4.351877526992e-1 5.035741644678e-1 1.787789141884e-1 5.145652534173e-1 4.724427440225e-2 3.410053479618e-2 2.484585580798e-3 3.462087223314e-2 4.761950452659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945419966312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882853354452e-1 5.975424625453e-1 3.902656037904e-1 5.617521437620e-1 3.909369179764e-1 5.450073769972e-1 2.728453855878e-1 5.339052404456e-1 4.813808075363e-2 5.490104014401e-2 5.858539123714e-2 5.204755484986e-2 5.120743277795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029103398587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977914344248e-1 5.082710677129e-1 4.415289470046e-1 7.735059084724e-1 4.869752647326e-1 5.168398133251e-1 1.767816463828e-1 4.619533052373e-1 4.976378315550e-2 3.178123711292e-2 8.899454416945e-3 2.849850319145e-2 4.651303341734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987776894307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707639956200e-1 5.236203514624e-1 4.477273140317e-1 7.261466181640e-1 4.368600206400e-1 5.132757069364e-1 1.920603648260e-1 5.085570036094e-1 4.872545553946e-2 3.711928600603e-2 2.834344464540e-3 3.383175035687e-2 4.625468265040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992512564016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.645051153666e-1 5.227963345167e-1 4.348330001667e-1 7.560005512538e-1 4.371408901681e-1 5.168722898001e-1 1.859065164421e-1 5.090499983497e-1 4.857373083149e-2 3.453343772750e-2 2.320371634372e-3 3.345684557570e-2 4.652348218366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045348321688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080626300238e-1 5.051078448838e-1 4.742354209765e-1 7.892271773861e-1 4.986501381275e-1 4.946954479746e-1 1.636339718070e-1 4.487475838671e-1 5.002279588293e-2 3.115605377933e-2 8.881897112266e-3 2.718782948455e-2 4.573953038271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948987943935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861402657317e-1 5.937875102773e-1 4.031838138600e-1 5.469792483943e-1 3.852347413484e-1 5.334014866153e-1 2.925146288156e-1 5.331445727951e-1 4.802938181817e-2 5.753478083776e-2 5.942474004159e-2 5.655542428812e-2 5.305734911153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023630596751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042423817842e-1 5.044189426540e-1 4.695520759915e-1 7.781649676821e-1 4.607349338822e-1 4.710572826072e-1 1.708964195535e-1 5.017265225761e-1 4.590548295491e-2 2.765476838638e-2 4.998463734435e-3 3.593283743900e-2 4.834551750537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020101079022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960849543971e-1 5.089041529831e-1 4.611373924393e-1 7.583902205882e-1 4.485920131034e-1 5.029711653394e-1 1.803620913591e-1 4.995176697311e-1 4.750078110903e-2 3.517016517662e-2 4.828605145752e-3 2.910724642127e-2 4.753462122840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009353966656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968982874048e-1 5.076091724679e-1 4.583596770506e-1 7.707507438597e-1 4.513331294727e-1 4.974019538108e-1 1.743571010452e-1 4.895337111202e-1 4.825986675762e-2 3.328798988223e-2 5.601989242350e-3 2.945716575669e-2 4.650317878513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953678825720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954450923175e-1 5.898154671761e-1 3.997529532678e-1 5.519380376899e-1 4.020202000099e-1 5.229131345719e-1 2.784443224902e-1 5.504363778054e-1 5.150088733830e-2 4.449099002034e-2 6.176292475714e-2 5.792658719460e-2 4.723185108073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994746112980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.679572971431e-1 5.984623409812e-1 3.773259071783e-1 5.704450309363e-1 3.971593776393e-1 5.217385271966e-1 3.087756354332e-1 5.544638358496e-1 5.792641436379e-2 6.207714971754e-2 6.363453991676e-2 6.448495945319e-2 5.029509717072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007975620250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985693848241e-1 5.086336224058e-1 4.620891100612e-1 7.575316668539e-1 4.542799922416e-1 5.011027895859e-1 1.793075428126e-1 4.856133844605e-1 4.747568341850e-2 3.366528662991e-2 5.743924884739e-3 2.755468375349e-2 4.640854831807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005555879061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889388530791e-1 5.151904970723e-1 4.766155200181e-1 7.376517299547e-1 4.432806286099e-1 4.689592011331e-1 1.862956004429e-1 5.249432126376e-1 4.564060487822e-2 2.547694509672e-2 5.945676618082e-3 3.696312910528e-2 4.965428041461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998598313697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666282711200e-1 5.251531392609e-1 4.449261064774e-1 7.542913812915e-1 4.524821033546e-1 5.067163326040e-1 1.801457220603e-1 5.009593354869e-1 4.771262339475e-2 3.438566416699e-2 2.329627137297e-3 3.496807981940e-2 4.789992752259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991775503588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.691302091632e-1 5.243462281618e-1 4.385641722012e-1 7.437678416557e-1 4.491168935829e-1 5.086149538297e-1 1.834115553606e-1 5.084914407653e-1 4.638713350977e-2 3.359401726449e-2 3.138998808754e-3 3.474575170001e-2 4.846630758450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998918435302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789198290725e-1 5.151297636070e-1 4.402526133195e-1 7.668346420930e-1 4.485394047977e-1 5.045666178038e-1 1.807971113122e-1 5.046055129402e-1 4.653469214795e-2 2.846807375522e-2 3.151999544738e-3 3.337605531247e-2 4.774211959616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993188196099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724390688842e-1 5.221430659128e-1 4.436123504448e-1 7.449371867138e-1 4.412811086114e-1 5.124830857374e-1 1.822608331122e-1 5.084894915241e-1 4.841899016108e-2 3.397038298824e-2 2.536313623796e-3 3.374233832210e-2 4.687398006325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992776886404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641630654437e-1 5.259914519833e-1 4.385623625172e-1 7.380530923550e-1 4.314929386033e-1 5.166258845540e-1 1.902702758750e-1 5.203249030647e-1 4.879162144804e-2 3.404031870269e-2 2.801595250998e-3 3.393355483866e-2 4.772582176774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985830010695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750912441857e-1 5.211329175448e-1 4.401008758537e-1 7.452046874996e-1 4.325215612478e-1 5.130528354826e-1 1.764411183633e-1 5.176213674063e-1 4.758522199018e-2 3.366829171929e-2 2.032232857910e-3 3.380667058212e-2 4.757098596124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989681223380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813365846132e-1 5.194603544818e-1 4.501258259670e-1 7.465646721511e-1 4.458637818665e-1 5.048546050673e-1 1.706518629590e-1 5.068683929770e-1 4.697373059251e-2 3.421927817118e-2 2.134840122074e-3 3.305358921659e-2 4.757370519475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011561140523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874515929573e-1 5.111032602162e-1 4.561031836923e-1 7.706059470716e-1 4.464755470947e-1 5.004430871008e-1 1.784681361660e-1 4.950934749074e-1 5.043433141992e-2 3.441998341934e-2 3.119900132008e-3 3.099395904578e-2 4.684873729938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989361394394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754236963143e-1 5.208536036152e-1 4.405593750545e-1 7.489898487825e-1 4.404776360443e-1 5.158540501148e-1 1.773247893319e-1 5.037723430090e-1 4.883027714301e-2 3.689245810942e-2 1.551235039676e-3 3.275686393606e-2 4.607521789892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011857594947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881353636524e-1 5.108633531521e-1 4.608603469033e-1 7.502369325982e-1 4.584221477270e-1 5.039908405756e-1 1.919512925474e-1 4.831090477204e-1 4.819216380843e-2 3.266217051352e-2 6.338986124154e-3 2.994997931634e-2 4.714497030858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992810421422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.535881142204e-1 5.608987081476e-1 4.260733866196e-1 6.385931586535e-1 3.935136956031e-1 4.596733947165e-1 2.508771678553e-1 5.484381222007e-1 5.397171805451e-2 5.241313486307e-2 5.477038680635e-2 4.979742329371e-2 5.020201038772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011789806911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916710934239e-1 5.120936510121e-1 4.342853268904e-1 7.522775304983e-1 4.450956732496e-1 5.205789369517e-1 1.874166457233e-1 4.983296543707e-1 4.993837708334e-2 3.697648246887e-2 5.495662630540e-3 3.079629281324e-2 4.683447979469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930069687481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631902745804e-1 5.609059084391e-1 4.707168104597e-1 5.904073389025e-1 4.126018234643e-1 5.023823854058e-1 1.903000088165e-1 5.471276106359e-1 5.033284349696e-2 2.793953330498e-2 2.414436312897e-2 4.357149709591e-2 4.644928975005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.098155610038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964664087467e-1 5.779469637271e-1 3.754149107565e-1 5.901839736889e-1 3.838500439189e-1 5.262321100353e-1 3.423567149370e-1 5.264471858158e-1 6.198380434185e-2 8.513846682035e-2 8.650420171426e-2 8.803747719402e-2 5.759334834180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018680277151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864233796270e-1 5.297118535276e-1 4.611880976697e-1 7.212644875647e-1 5.324225994162e-1 5.081252466538e-1 1.809316073842e-1 4.436030775342e-1 4.673670561595e-2 3.227869933672e-2 8.589038802271e-3 2.237839689925e-2 4.502708711905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987695844813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646794941313e-1 5.261291834177e-1 4.399288102681e-1 7.419257829209e-1 4.274437050689e-1 5.126510500698e-1 1.827584989330e-1 5.278732150848e-1 4.723333700818e-2 3.071499640293e-2 1.972403468420e-3 3.516097312344e-2 4.922439491590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980198825721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929435433395e-1 5.162315841676e-1 4.462908823485e-1 7.322344106904e-1 4.367532545498e-1 5.032343282072e-1 1.761115399942e-1 5.103286712803e-1 4.668605768402e-2 3.317701444415e-2 4.562414247917e-3 3.400826288153e-2 4.763686188547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994858584667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874419941336e-1 5.140834072560e-1 4.391640814838e-1 7.463320865363e-1 4.381575614661e-1 5.021927764407e-1 1.842445035775e-1 5.166160509736e-1 4.548086692833e-2 3.033165971172e-2 4.164886343824e-3 3.598809677491e-2 5.066061304065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992292119512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739690852812e-1 5.211979897232e-1 4.455502926078e-1 7.410163745624e-1 4.355235255482e-1 5.092472346125e-1 1.852842598475e-1 5.130912983441e-1 4.794150486777e-2 3.374511938115e-2 3.481840314058e-3 3.500421811672e-2 4.723937630572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991510250695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725666362718e-1 5.198309267963e-1 4.319435756253e-1 7.608780087033e-1 4.333626092206e-1 5.136432699347e-1 1.792211268601e-1 5.175714059210e-1 4.709798482940e-2 3.235041093763e-2 1.877574526092e-3 3.326264494577e-2 4.790407612291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994435999884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.659941250159e-1 5.239570629900e-1 4.361561213776e-1 7.467719000701e-1 4.345393327024e-1 5.229309100746e-1 1.855125479889e-1 5.143032437180e-1 4.832718112413e-2 3.374617458590e-2 2.163208890295e-3 3.310667769412e-2 4.692751365176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988790792542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675189046438e-1 5.246042826302e-1 4.289293305061e-1 7.225391037363e-1 4.347333602294e-1 5.261606603300e-1 1.984404768851e-1 5.163946440862e-1 4.863230441885e-2 3.563282008832e-2 3.819777101750e-3 3.462708919347e-2 4.675803869220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009397891273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802447991881e-1 5.184531082442e-1 4.519587174477e-1 7.500493592610e-1 4.349978983520e-1 4.896342185814e-1 1.881903774983e-1 5.268872102779e-1 4.630413235125e-2 2.974803936012e-2 7.606731451407e-3 3.661748270110e-2 4.870581655816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992015924484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891789111453e-1 5.197940861180e-1 4.213914702926e-1 7.317114105192e-1 4.402142527866e-1 5.314364396186e-1 1.831472012654e-1 5.023074709221e-1 4.807379782839e-2 4.018620639950e-2 7.939320589884e-3 3.005906047731e-2 4.657629652107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984713976027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795673016312e-1 5.231377357151e-1 4.331734719879e-1 7.112257035892e-1 4.292662763279e-1 5.209339557863e-1 1.891703529659e-1 5.244185452315e-1 4.781818810923e-2 3.463674719075e-2 5.861468722967e-3 3.728801180067e-2 4.821621696865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995450886462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830194174960e-1 5.202438096257e-1 4.367634867802e-1 7.323964190767e-1 4.252827726350e-1 5.173143727540e-1 1.918863202457e-1 5.164853151886e-1 4.842697453766e-2 3.128818580684e-2 7.053143337919e-3 3.813055437766e-2 4.716011459946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934627244125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.578841570885e-1 5.593123201750e-1 4.152271168032e-1 6.461225178358e-1 4.344107163639e-1 5.352850581656e-1 1.747190275062e-1 5.244808450931e-1 4.711192691708e-2 4.059095017258e-2 1.491616971505e-2 3.529166010114e-2 4.927477818832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003659543702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765588315625e-1 5.154656670069e-1 4.428590610740e-1 7.793102803097e-1 4.377278872886e-1 5.062198345485e-1 1.800200803356e-1 5.046521737364e-1 4.810155799634e-2 3.422842432340e-2 2.384601064370e-3 2.924911787735e-2 4.688202657883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940553775461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.472469890599e-1 5.592066053876e-1 4.173620580408e-1 6.612064278218e-1 4.110475924171e-1 5.249510492889e-1 1.936780145123e-1 5.388981266703e-1 4.810464995751e-2 3.771558265042e-2 1.545820752163e-2 3.782019366921e-2 4.785827846318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971820410287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.379395711867e-1 5.685712727321e-1 4.395940241463e-1 6.668627313836e-1 4.112975994697e-1 5.182552128861e-1 1.966723935264e-1 5.409973746478e-1 4.880241916200e-2 3.544029638071e-2 1.642063620993e-2 4.231709900595e-2 4.864977955003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026879399327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802256094862e-1 5.197610220634e-1 4.786327093288e-1 7.683717957454e-1 4.458613602090e-1 4.715992819371e-1 1.876104559897e-1 5.115372250033e-1 4.667213482922e-2 2.711404945065e-2 9.284784307037e-3 3.269379641265e-2 4.751517456464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006199655291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769599432764e-1 5.164313690794e-1 4.393509425415e-1 7.722452972905e-1 4.402987550938e-1 5.116551172151e-1 1.801979018597e-1 5.055740790439e-1 4.878321924205e-2 3.585552894702e-2 2.150710486668e-3 2.984750544760e-2 4.684928576699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987221728845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715571078520e-1 5.232313330909e-1 4.343549014935e-1 7.394198869396e-1 4.408719084706e-1 5.212018271057e-1 1.775738872904e-1 5.110587071940e-1 4.821333398380e-2 3.441185839878e-2 2.080287962885e-3 3.682566445988e-2 4.642102460284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977836197891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717421770904e-1 5.265973901104e-1 4.288409523919e-1 7.081656406057e-1 4.414114157763e-1 5.258789246381e-1 1.893198656630e-1 5.129231905877e-1 4.882151686082e-2 3.637395826810e-2 3.988087883977e-3 3.706634259893e-2 4.670673541611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995193890068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790548127122e-1 5.175122546876e-1 4.463600136633e-1 7.571032174422e-1 4.383457968105e-1 5.041418138610e-1 1.856828041796e-1 5.045722947736e-1 4.787197939714e-2 3.418753349774e-2 3.372176223885e-3 3.069423092675e-2 4.629496189287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953279320667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.515273108934e-1 5.570627411297e-1 3.970438093131e-1 6.641261435035e-1 4.383615507023e-1 5.472946035337e-1 1.897034793699e-1 5.208853783379e-1 4.706786556664e-2 4.138461108625e-2 1.526633984912e-2 3.389052330194e-2 4.966496407904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948901999972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.426867250020e-1 5.647390289340e-1 4.161783114149e-1 6.512708683706e-1 4.181338971770e-1 5.373139574595e-1 1.922199168048e-1 5.373508023288e-1 4.906140185585e-2 3.678747144736e-2 1.592027571506e-2 3.900986638578e-2 4.822947707639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974873336482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682655480716e-1 5.404713433070e-1 4.282049716163e-1 6.940755760620e-1 4.180218012300e-1 5.156270150679e-1 1.903557601936e-1 5.396779561007e-1 4.722200089042e-2 3.389194393428e-2 1.236903608559e-2 3.769000563406e-2 4.900037828828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978914062773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.677929057671e-1 5.319639179812e-1 4.147511087842e-1 7.012599562559e-1 4.325089237068e-1 5.406262070994e-1 1.972810819210e-1 5.164765406535e-1 4.934228087836e-2 3.987871109444e-2 8.532119492436e-3 3.132014584359e-2 4.718016329523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995260841899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796185557096e-1 5.158647398214e-1 4.341491335020e-1 7.689467302872e-1 4.475703138332e-1 5.078063494595e-1 1.757227558614e-1 5.063780644162e-1 4.674096624994e-2 3.025276092531e-2 2.105709295925e-3 3.240816744136e-2 4.769659509573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981532629259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879711787080e-1 5.236837199418e-1 4.354497086006e-1 7.166356145856e-1 4.254213386568e-1 5.133000380247e-1 1.872001313845e-1 5.183512431644e-1 4.784771475495e-2 3.109186367745e-2 1.051627011807e-2 3.733634067527e-2 4.672746696725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992031712455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841270372415e-1 5.214940378569e-1 4.447146465157e-1 7.267723421874e-1 4.336369027910e-1 5.051419238998e-1 1.851434847372e-1 5.203082890824e-1 4.740080834550e-2 3.167187929632e-2 6.563402053030e-3 3.686654266508e-2 4.819041578359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546573928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.614403061659e-1 5.259409682300e-1 4.314142523054e-1 7.427874559394e-1 4.437741776416e-1 5.197300317647e-1 1.926276211461e-1 5.112613848476e-1 4.734485665500e-2 3.476528934084e-2 2.488805909684e-3 3.371585481622e-2 4.825556916589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009934564351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.200757476084e-1 5.693643736285e-1 4.115557911301e-1 6.204880049395e-1 3.965489417755e-1 4.839562611368e-1 2.773473173992e-1 5.437689936288e-1 5.677320390790e-2 5.433461263325e-2 6.347205168689e-2 6.418031278523e-2 4.806895209128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007545449243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993962824521e-1 5.104812704438e-1 4.587202710839e-1 7.531842787767e-1 4.733212981813e-1 5.052453862447e-1 1.738235761647e-1 4.737511843043e-1 4.865341722329e-2 3.296396460300e-2 5.197200231263e-3 2.712919045210e-2 4.567812908206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998785404935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759385732611e-1 5.188507471613e-1 4.459470713837e-1 7.576358857745e-1 4.381601803482e-1 5.076143651886e-1 1.776645129805e-1 5.133062959739e-1 4.744933150179e-2 3.366780956511e-2 1.733828933376e-3 3.251907276359e-2 4.829773009890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996351609609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810847940999e-1 5.161713147471e-1 4.490817006948e-1 7.589814786449e-1 4.435081869075e-1 5.102249429523e-1 1.718927944930e-1 4.995345391550e-1 4.930353736320e-2 3.681657945476e-2 1.920928989272e-3 3.246623510032e-2 4.536457700739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000559627650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714360139466e-1 5.206078959587e-1 4.445418340031e-1 7.532012587755e-1 4.444951569804e-1 5.167488025300e-1 1.847956807986e-1 4.980186226555e-1 5.102919875370e-2 3.478558667717e-2 3.113086955600e-3 3.187919170226e-2 4.590729791298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007125607630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024970266022e-1 5.073116436916e-1 4.685864085253e-1 7.523965281866e-1 4.573728928558e-1 5.035472300243e-1 1.712695908069e-1 4.823185539648e-1 4.961444694241e-2 3.551324783144e-2 4.321515276285e-3 2.784857501358e-2 4.452794790885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010793507803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842070733811e-1 5.136252307746e-1 4.499130343427e-1 7.726322983007e-1 4.482015083003e-1 5.118910147103e-1 1.724988298728e-1 4.931552293054e-1 5.019898096680e-2 3.612709976990e-2 1.593598936239e-3 3.206600157529e-2 4.468360756716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991091095552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825893150389e-1 5.173172066060e-1 4.447000786959e-1 7.555851498400e-1 4.414667170545e-1 5.063558859928e-1 1.736313667442e-1 5.068564018241e-1 4.808790693144e-2 3.295616419503e-2 2.658200757992e-3 3.210347801879e-2 4.678322385267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008688898606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823686782140e-1 5.207579928165e-1 4.416104187897e-1 7.319911175030e-1 4.598162600203e-1 5.124869597727e-1 1.926974786190e-1 4.984180365838e-1 4.749872926137e-2 3.228099644520e-2 9.088322946664e-3 3.231283771158e-2 4.736106992217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992751099233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730906296772e-1 5.190972651506e-1 4.306777434492e-1 7.438266933046e-1 4.389492491347e-1 5.165006167636e-1 1.882828473922e-1 5.182036104070e-1 4.670471057987e-2 3.138224132871e-2 2.665975282791e-3 3.462700687349e-2 4.874250988913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987185221410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740830021013e-1 5.239362344369e-1 4.381878128930e-1 7.321960716285e-1 4.453219510965e-1 5.165562743177e-1 1.778962831256e-1 5.123126906163e-1 4.793962497636e-2 3.515290901328e-2 2.138923969075e-3 3.346687197614e-2 4.799657125926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992375317706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732382253065e-1 5.204528898640e-1 4.395894750935e-1 7.503772897208e-1 4.376818632801e-1 5.118138423081e-1 1.816885516617e-1 5.143934211729e-1 4.785335309867e-2 3.255522939233e-2 2.052131479923e-3 3.333680740595e-2 4.734223792180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.902607473507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.068418352300e-1 5.940360228960e-1 4.178660553576e-1 5.507078696496e-1 3.940832227952e-1 5.398234026245e-1 2.374782726671e-1 5.411770856875e-1 4.857057481362e-2 4.178048151199e-2 3.691400768070e-2 4.561891903095e-2 4.770972356243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908322985490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.590212336854e-1 6.171260720727e-1 3.712546850477e-1 5.457454658774e-1 3.991428581563e-1 5.571297974810e-1 2.653300791278e-1 5.401450858007e-1 4.703963788410e-2 5.741422709071e-2 4.896995276346e-2 4.770274410903e-2 5.230114639351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011964980578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957661937583e-1 5.085609367947e-1 4.484447597733e-1 7.704973392739e-1 4.490137778170e-1 4.902699407328e-1 1.721077229052e-1 5.137375541567e-1 4.668101097388e-2 2.960979456941e-2 3.639607337562e-3 3.415472000251e-2 4.948162248282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988521674410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774667410321e-1 5.193950621260e-1 4.418240710300e-1 7.524179907839e-1 4.414792561271e-1 5.115232524244e-1 1.757422009544e-1 5.048801841098e-1 4.940793954470e-2 3.364488760962e-2 2.211096354461e-3 3.223591874946e-2 4.629307356374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998310589919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729979341197e-1 5.200965075523e-1 4.370410919359e-1 7.607815300557e-1 4.434227119017e-1 5.045341973530e-1 1.830405152525e-1 5.145684070697e-1 4.666700581769e-2 2.790596662710e-2 2.028556884103e-3 3.607813832518e-2 4.914802702465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007426963436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869608969043e-1 5.118107380640e-1 4.435376001980e-1 7.677008354165e-1 4.526042531184e-1 5.127014558289e-1 1.779849525616e-1 4.909679462353e-1 4.884792529906e-2 3.256904038223e-2 3.604061915047e-3 3.148339593372e-2 4.665386157915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985284535418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802100085942e-1 5.213244459345e-1 4.402808952990e-1 7.356404798974e-1 4.428271076566e-1 5.158044500778e-1 1.744067151372e-1 5.095274843702e-1 4.850822399790e-2 3.459985752777e-2 2.013597277158e-3 3.355821941581e-2 4.658305023210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997319253540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834096999482e-1 5.165271812928e-1 4.490976008367e-1 7.518060245270e-1 4.498903281599e-1 5.055547302746e-1 1.774287341410e-1 5.011666280396e-1 4.965091177516e-2 3.260658170527e-2 2.989308158890e-3 3.013160168398e-2 4.705992299703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922489692212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.452137868322e-1 6.222533190627e-1 3.857243958608e-1 5.344401024669e-1 3.680981376619e-1 5.537210784256e-1 2.897772835959e-1 5.497603463284e-1 5.105672714856e-2 5.595121760877e-2 6.032117935477e-2 5.776277646853e-2 4.840934139705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996867976186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920414300133e-1 5.142577856646e-1 4.409876532487e-1 7.429543981114e-1 4.511179939071e-1 5.160020946537e-1 1.737217219076e-1 5.002278419693e-1 4.823748104035e-2 3.378641452167e-2 4.690422898142e-3 3.134585494289e-2 4.749688330678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985410131067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784551670000e-1 5.207646612700e-1 4.357785805835e-1 7.426794611939e-1 4.468157670938e-1 5.143957011080e-1 1.761819842785e-1 5.070394673697e-1 4.808487053227e-2 3.183315374113e-2 2.169164011647e-3 3.398066140342e-2 4.723149148086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987276851653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825289042553e-1 5.179584116080e-1 4.505168940852e-1 7.503780923706e-1 4.418278886155e-1 5.003032283808e-1 1.754479713219e-1 5.072569326562e-1 4.719968486355e-2 3.217629744065e-2 2.417560004279e-3 3.251572151528e-2 4.674926453609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016631914747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865836066178e-1 5.142708835707e-1 4.499131480740e-1 7.552745309758e-1 4.572278436981e-1 5.041295981957e-1 1.843982089555e-1 4.967356373732e-1 4.708244953012e-2 3.339029669946e-2 6.882145915711e-3 3.330205971485e-2 4.744150542578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.910561413070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.097438501155e-1 5.898455086199e-1 3.862183189978e-1 5.619063566643e-1 4.224794773802e-1 5.498343829967e-1 2.388427023350e-1 5.290335635468e-1 4.610556992038e-2 4.995071308112e-2 3.621921722820e-2 3.955723028637e-2 5.082452189804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016832434535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861755356447e-1 5.111069583576e-1 4.497951313377e-1 7.687944275448e-1 4.498018352351e-1 4.906782015017e-1 1.794342388095e-1 5.161085111976e-1 4.658661217379e-2 2.987518184571e-2 3.268531408542e-3 3.539890581952e-2 4.980836365916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993384610070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840834247174e-1 5.162619264966e-1 4.455194508253e-1 7.615998649491e-1 4.498506328847e-1 5.024084768540e-1 1.710760725257e-1 4.987518424735e-1 4.750590640958e-2 3.376608251169e-2 2.396607710292e-3 3.377977962590e-2 4.638454208583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994983597124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.594534449775e-1 5.257789402349e-1 4.306587134933e-1 7.460381131067e-1 4.300055971786e-1 5.255487566271e-1 1.927303451693e-1 5.207032485671e-1 4.824196463594e-2 3.221634852879e-2 2.217899050991e-3 3.382075032750e-2 4.756947522605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991959861351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692460539749e-1 5.221089513872e-1 4.366636967768e-1 7.459927293906e-1 4.354088368132e-1 5.124057396012e-1 1.865781941608e-1 5.185960291339e-1 4.709553968299e-2 3.270961009671e-2 2.434129796601e-3 3.516974934500e-2 4.755060119098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996585852239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801592946648e-1 5.177206108074e-1 4.534441748517e-1 7.548733122238e-1 4.434657118736e-1 5.003116477457e-1 1.752879429587e-1 5.060536346770e-1 4.728505143945e-2 3.403839897129e-2 2.440727133510e-3 3.448217128395e-2 4.702317360780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011492502541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.094464621410e-1 5.041974345515e-1 4.683533125653e-1 7.688238933696e-1 4.549794856333e-1 4.720092907019e-1 1.620477885048e-1 5.111008746060e-1 4.532327094992e-2 2.667567320034e-2 3.808382689164e-3 3.534450197979e-2 4.938213164817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995869511795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.667176878206e-1 5.238633169566e-1 4.335208079021e-1 7.439623471355e-1 4.476792617368e-1 5.166292298676e-1 1.875974095943e-1 5.088993797047e-1 4.688839899903e-2 3.484987106184e-2 2.822873628867e-3 3.349350760569e-2 4.894541978136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987387184942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708814812916e-1 5.231106346119e-1 4.395337259613e-1 7.385500121857e-1 4.295971842128e-1 5.135391982238e-1 1.821313989219e-1 5.245045816164e-1 4.749174971909e-2 3.258483011008e-2 2.167278017062e-3 3.511067870082e-2 4.818443136983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998699959495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881528972506e-1 5.127567027303e-1 4.509713069213e-1 7.706235672236e-1 4.476161931510e-1 5.031981559465e-1 1.685810429922e-1 4.957183433533e-1 4.839718813115e-2 3.224609705474e-2 2.075869383903e-3 3.269385400672e-2 4.566874134998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992679175513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832124112933e-1 5.169027852456e-1 4.410894615986e-1 7.570037351892e-1 4.496242094291e-1 5.066378912264e-1 1.701946704737e-1 5.055894885869e-1 4.708928055323e-2 3.290464101026e-2 1.905696372280e-3 3.307252068683e-2 4.745238384735e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971068880842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176683462424e0 4.206416510400e-1 1.117368139969e0 1.144426521188e0 1.852841571426e0 1.735870731112e-1 8.897045047932e-2 -5.651202214830e-2 6.383836867482e-3 1.775432749964e-2 1.436187011688e-2 1.049232843479e-2 4.069670433089e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.204901239425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.650917897191e0 1.613595072413e-1 1.811242752437e0 1.125222794548e0 1.612520881951e0 -1.014641231238e-1 -1.703497810949e-2 -6.625480916912e-2 1.873939182818e-3 6.801249876430e-3 7.985679346728e-3 9.257995675625e-3 2.472452377651e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.166906355655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.569793050349e0 2.068258074549e-1 1.780582618615e0 1.137334890870e0 1.570066312740e0 -9.471937763327e-2 1.677207810384e-3 -3.614172886183e-2 2.281753683148e-3 8.370547252293e-3 8.464594802928e-3 9.752533524714e-3 2.618145047993e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009323857995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218314387951e0 3.859150659398e-1 1.312111275954e0 1.254632337836e0 1.678576799423e0 4.448875647046e-2 8.196673520853e-2 -1.332149593905e-2 5.768845716446e-3 1.585841750510e-2 1.045278908269e-2 1.095167217968e-2 3.608270667918e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.231980192684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.916136160920e0 1.815265637308e-2 1.581599240857e0 1.313076453583e0 1.714643009423e0 -1.129774621185e-1 -7.949264253351e-2 -1.312321634900e-1 8.716809473409e-4 4.401053898908e-3 2.320329386188e-3 3.615010668627e-3 8.668647689132e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.244446464551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.925613911248e0 1.051681615409e-2 1.561130039432e0 1.390012624978e0 1.693059007897e0 -1.191593339267e-1 -9.408680951973e-2 -1.338694333019e-1 7.713285777141e-4 4.261188532565e-3 1.769760591136e-3 3.630424392810e-3 7.969394952678e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.953950078262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184438551386e0 4.206223830889e-1 1.137997252412e0 1.112114265475e0 1.853063693341e0 1.553017338653e-1 9.271544151535e-2 -5.107060010008e-2 5.067601764139e-3 1.762560339587e-2 1.252033372415e-2 9.938070197832e-3 3.615748197731e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.096842992207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.410199037009e0 2.940663473812e-1 1.780579851840e0 1.104191615045e0 1.493949432134e0 -7.027419676514e-2 3.788541365637e-2 8.705106658147e-3 2.546994892269e-3 9.210515850906e-3 9.980799200701e-3 1.251141696294e-2 3.290658340686e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002801474952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.261155812343e0 3.781054757451e-1 1.229298414123e0 1.108509118724e0 1.860670574765e0 1.206704780505e-1 6.900673524251e-2 -6.883227675222e-2 4.391569548739e-3 1.593369489252e-2 1.181687695458e-2 8.871541472269e-3 3.203459843251e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.083413918581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.501561062917e0 2.570278168035e-1 1.707732906185e0 1.188780175342e0 1.384544064206e0 -3.237137387571e-2 8.270043909397e-3 2.631339368034e-2 3.919144842688e-3 8.929845598274e-3 8.827515387768e-3 1.586543998670e-2 4.013883598459e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.057414167467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.358049893275e0 3.253379324128e-1 1.762481629225e0 1.102475601391e0 1.434291968110e0 -5.268691421024e-2 4.929522774235e-2 3.779458331428e-2 3.009722945962e-3 9.672495388746e-3 1.066934679780e-2 1.349371276344e-2 3.528968310206e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999889306641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241148741673e0 3.881010122220e-1 1.700418594422e0 1.096358868902e0 1.394848856469e0 -1.831390714715e-2 7.444941666615e-2 7.748084127364e-2 3.588790767443e-3 1.111856747977e-2 1.198004875806e-2 1.437532386571e-2 4.334151289395e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.934894630360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.142046523590e0 4.406972091669e-1 1.657867047042e0 1.109677603173e0 1.287463268815e0 1.346169962480e-2 9.646769726624e-2 1.348163453784e-1 4.827753026571e-3 1.189261879847e-2 1.429820474833e-2 1.589643136509e-2 5.482228366204e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962763658949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188160754751e0 4.173965893245e-1 1.689943826196e0 1.113272181246e0 1.308008040553e0 -1.564387042229e-3 8.649451778491e-2 1.114123901021e-1 4.234409258790e-3 1.144523175723e-2 1.346826987830e-2 1.552177400008e-2 4.970061139543e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.124850690816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.445549691413e0 2.687219851742e-1 1.772566154823e0 1.164474232588e0 1.523337867064e0 -7.899657754321e-2 2.825323573715e-2 -3.423544108205e-2 2.212701887046e-3 8.251097200391e-3 1.034077483912e-2 1.152551122528e-2 2.849457489869e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.076182981252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.358528625312e0 3.177139408602e-1 1.317185815274e0 1.142560991719e0 1.886511880530e0 6.343692600442e-2 4.282420918892e-2 -9.294462577755e-2 4.184911287050e-3 1.428402244076e-2 1.124962643142e-2 7.844203422838e-3 2.802454559495e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.112847318941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.313091581902e0 3.239531264422e-1 1.592243143936e0 1.236858393107e0 1.690065505359e0 -6.477476845163e-2 6.153268348217e-2 -7.786417017723e-2 2.964687840639e-3 1.210264661467e-2 1.048592096480e-2 1.015151491036e-2 2.037053010221e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.031613329957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.313698135895e0 3.496545942845e-1 1.729767520999e0 1.083363425528e0 1.432536529792e0 -3.617933410709e-2 6.566976418302e-2 5.119185302771e-2 3.306062160889e-3 1.038600885907e-2 1.050496274670e-2 1.366430529903e-2 4.049501289006e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.132209663178e-2" y3="-2.668993972954e-2" z3="4.984455765358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167677465349e0" y3="6.831195980019e-1" z3="1.069307512423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.142072905730e0" y3="2.133027058954e0" z3="-1.278924989277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.277060723965e-2" y3="2.890322833831e0" z3="1.484763898316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.538174505493e0" y3="-3.459813149636e-2" z3="2.070749005017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.293622894114e0" y3="6.794929500920e-1" z3="-1.169071666504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294979559024e0" y3="2.143185855717e0" z3="9.845866118819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534492415362e0" y3="2.855380414611e0" z3="3.076913050814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.982928705289e0" y3="-1.698524978758e-2" z3="1.295555530809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733946342164e0" y3="6.966021677928e-1" z3="2.529171563712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720149778205e0" y3="2.133244149834e0" z3="2.450603072312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930386384222e0" y3="2.853134874983e0" z3="-8.412685893035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408150927869e0" y3="-2.609618504451e-2" z3="-2.258645721461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219854720448e0" y3="6.584325251717e-1" z3="8.123883960100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.222035808424e0" y3="2.096903088981e0" z3="-9.173233999694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426834256685e0" y3="2.853585069130e0" z3="2.016449227044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881629611271e0" y3="-1.232107207063e-2" z3="1.662359240008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662312223236e0" y3="7.397675584926e-1" z3="-1.868192147440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634412181086e0" y3="2.153907978701e0" z3="2.952528109624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855099691801e0" y3="2.856671602091e0" z3="3.243112464979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230772289910e1" y3="-6.167393708822e-3" z3="1.417045388614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107990418458e1" y3="7.074031306390e-1" z3="2.754237243749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107204504323e1" y3="2.148515770268e0" z3="3.451785539695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226328140295e1" y3="2.867509641851e0" z3="2.811062948856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471977592282e1" y3="2.208746956899e-2" z3="4.569326875498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351700362749e1" y3="7.046426058480e-1" z3="6.735001317673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348807806491e1" y3="2.174941820645e0" z3="-9.524617644481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474380008694e1" y3="2.895180618561e0" z3="1.815325473320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723282123044e1" y3="1.005649329530e-2" z3="-1.432633496262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595710619360e1" y3="7.624069609376e-1" z3="-1.012880660788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598203945901e1" y3="2.178464545235e0" z3="2.238992036309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720597643108e1" y3="2.842541991493e0" z3="2.868168674757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970555308613e1" y3="1.948434077882e-2" z3="1.292157147709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846940970351e1" y3="7.385351728375e-1" z3="1.462051307125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842851699561e1" y3="2.119820309268e0" z3="2.212292558649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965768668737e1" y3="2.873146995735e0" z3="-6.484475495200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.780813374447e-2" y3="4.261785396166e0" z3="1.210558754072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210503842328e0" y3="4.975224494434e0" z3="1.477720685904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203591505283e0" y3="6.396600721264e0" z3="2.521921844271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.115700560583e-2" y3="7.093044409833e0" z3="2.440417383548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511433471592e0" y3="4.270808734912e0" z3="2.252736841751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283802731709e0" y3="4.969250377173e0" z3="1.177174599752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259294180760e0" y3="6.374705944718e0" z3="1.441253502016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491547783611e0" y3="7.064632312271e0" z3="2.183510954775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956494605595e0" y3="4.282415800932e0" z3="1.891940779957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.738257609344e0" y3="4.962738594226e0" z3="3.092920805409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745439711757e0" y3="6.373141457754e0" z3="3.223969282206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936469777621e0" y3="7.072835516136e0" z3="2.236174823919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396002879163e0" y3="4.258333304630e0" z3="1.558289130785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176125103600e0" y3="4.977147590214e0" z3="1.885772936383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181436265750e0" y3="6.406236973653e0" z3="2.386562702853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397145775282e0" y3="7.097703701295e0" z3="1.724850683102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856169023275e0" y3="4.251693768683e0" z3="1.844189679225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614963998313e0" y3="4.956925980410e0" z3="1.437190011762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604733713118e0" y3="6.372372931555e0" z3="1.768406612208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840960869387e0" y3="7.051650494060e0" z3="1.766018810439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228397147167e1" y3="4.265697017779e0" z3="2.925839768706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107626521556e1" y3="4.963708585088e0" z3="2.535517785036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104512744173e1" y3="6.379449713719e0" z3="2.446334984649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228767238253e1" y3="7.105149749547e0" z3="2.937928197195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476374562053e1" y3="4.321419446177e0" z3="1.991985066974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351897269276e1" y3="4.995120811149e0" z3="1.943743777072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352293207579e1" y3="6.394390476749e0" z3="2.417131716279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475531979696e1" y3="7.106793303922e0" z3="2.696387452986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723700280354e1" y3="4.281506492116e0" z3="1.802176528776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600214891458e1" y3="5.015878190906e0" z3="1.007332503292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596327983162e1" y3="6.424650265988e0" z3="1.092493917976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719750013656e1" y3="7.163646941535e0" z3="-1.060065794502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967454101827e1" y3="4.305391106441e0" z3="1.882521822216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844536653590e1" y3="4.977890154735e0" z3="9.971907030115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846878012650e1" y3="6.414850464940e0" z3="-1.272544251782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969199575578e1" y3="7.121980830797e0" z3="1.766879589545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209868197287e-2" y3="8.494245122662e0" z3="1.927170223959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209932612564e0" y3="9.218504774876e0" z3="2.814276214838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229178673158e0" y3="1.064544096636e1" z3="2.105000000246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232059604936e-2" y3="1.136679784066e1" z3="1.705647809256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483576219304e0" y3="8.445904491993e0" z3="1.333526957265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229349991426e0" y3="9.181441787205e0" z3="-1.771339412577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238520431964e0" y3="1.066872724509e1" z3="-1.249866695131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479949390912e0" y3="1.136345671470e1" z3="1.732601385511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.849377023182e0" y3="8.467913755457e0" z3="-1.318937163170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674182947266e0" y3="9.254298702624e0" z3="1.155430299761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693182495235e0" y3="1.068886916722e1" z3="2.496308379231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919376612415e0" y3="1.138350517770e1" z3="2.088845169771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371545701919e0" y3="8.522046309492e0" z3="-7.219721194503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117713908496e0" y3="9.249638928029e0" z3="-2.432583759942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147356974974e0" y3="1.067001070122e1" z3="1.557719304277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369113274995e0" y3="1.134603427671e1" z3="2.079032232415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809050402401e0" y3="8.499269289728e0" z3="-4.884746558054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.578014531696e0" y3="9.257945990061e0" z3="1.628834781915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619832400828e0" y3="1.063309561103e1" z3="2.171475640706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860032688402e0" y3="1.135388748539e1" z3="1.984844092670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230765669840e1" y3="8.484118987793e0" z3="2.081556318182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107613826072e1" y3="9.211757472087e0" z3="-1.287325752109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108932766447e1" y3="1.065414634503e1" z3="1.331994005490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226955866347e1" y3="1.137390603955e1" z3="9.775870746757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478379619934e1" y3="8.524522380582e0" z3="2.586590905649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352875874280e1" y3="9.204397193199e0" z3="-2.414972045149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352523681523e1" y3="1.068156847898e1" z3="-1.733995999039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478081078456e1" y3="1.138606578709e1" z3="1.328211852688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721864419463e1" y3="8.567077226902e0" z3="2.373681328375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597825231561e1" y3="9.252233698483e0" z3="3.361035749525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597171312103e1" y3="1.068539727248e1" z3="2.788997945522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720864187748e1" y3="1.137565153002e1" z3="1.486948641261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966482996298e1" y3="8.514329791846e0" z3="2.573641228642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843053437648e1" y3="9.250592808063e0" z3="2.332296351980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842786934330e1" y3="1.066048911068e1" z3="1.549055656726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965239592206e1" y3="1.135307191128e1" z3="1.189290924998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.685789283870e-3" y3="1.275981869867e1" z3="1.450802894379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241655164884e0" y3="1.347625910734e1" z3="1.868138818476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254096085593e0" y3="1.487674463260e1" z3="1.713713892359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.899611581301e-3" y3="1.554752168761e1" z3="-2.000855221184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490697452952e0" y3="1.274686469980e1" z3="1.868439795321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253485624769e0" y3="1.343627988569e1" z3="4.112546068962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324700659525e0" y3="1.489346115101e1" z3="-2.452590998890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502699414114e0" y3="1.563973623636e1" z3="2.461273634778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920178329456e0" y3="1.280044676170e1" z3="1.531665660951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694776189626e0" y3="1.348368093426e1" z3="1.925275397211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703687947646e0" y3="1.491443660451e1" z3="2.829627094575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934846987122e0" y3="1.560194271607e1" z3="3.048713367323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376783247016e0" y3="1.276633710687e1" z3="2.304328190032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163392782278e0" y3="1.348110690135e1" z3="1.933135342758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159983126302e0" y3="1.488108797508e1" z3="2.569656864595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380522168948e0" y3="1.555843242346e1" z3="2.446933251793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832094938396e0" y3="1.275377588953e1" z3="1.704248384447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593171165861e0" y3="1.346245441762e1" z3="2.278163958277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588363767176e0" y3="1.487319475603e1" z3="2.388790247766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824928548228e0" y3="1.558959532593e1" z3="1.180185563265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229369217464e1" y3="1.277843043315e1" z3="1.151656926172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105837556149e1" y3="1.346796029028e1" z3="1.036498562177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107648169155e1" y3="1.489692959093e1" z3="2.013251270756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230102897730e1" y3="1.557104026825e1" z3="2.515590006106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475765035109e1" y3="1.278826931642e1" z3="1.726123493710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352087702487e1" y3="1.348594917983e1" z3="1.679832096731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352930853259e1" y3="1.489777082693e1" z3="2.391688572330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476153444515e1" y3="1.562978205537e1" z3="2.645682131154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720384877253e1" y3="1.280779094781e1" z3="5.459253914154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597197016951e1" y3="1.351922070476e1" z3="1.388636926905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597978486691e1" y3="1.494678349972e1" z3="2.268872122607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720553937869e1" y3="1.564875314809e1" z3="2.299813379713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964063564062e1" y3="1.278117382465e1" z3="1.358389184916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843784869931e1" y3="1.352313388445e1" z3="1.532605411520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843466922131e1" y3="1.492659118426e1" z3="2.782018793643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966124731048e1" y3="1.561659168215e1" z3="2.508827056327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.513558527096e-3" y3="1.703693176448e1" z3="-1.844044757985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249841813583e0" y3="1.776759185932e1" z3="1.137181593097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210904467911e0" y3="1.917656273885e1" z3="7.764578565177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.831501111915e-2" y3="1.986045744336e1" z3="6.829946936228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481244211911e0" y3="1.702256251909e1" z3="1.565504384259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263123725157e0" y3="1.774296467598e1" z3="2.650505882726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276387769982e0" y3="1.913071283840e1" z3="5.104576374925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.525846028778e0" y3="1.983436187340e1" z3="9.971161278189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910943713845e0" y3="1.699749769679e1" z3="2.054573601147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715123348686e0" y3="1.770165931536e1" z3="1.268431457962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737895860415e0" y3="1.912780649771e1" z3="4.420766521131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968848738636e0" y3="1.984798912750e1" z3="1.822513468784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386515402060e0" y3="1.696119756818e1" z3="-7.034532568964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131374001731e0" y3="1.768062731170e1" z3="-1.612316333211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184330413402e0" y3="1.914978058510e1" z3="-2.424101312321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398800104146e0" y3="1.983866426501e1" z3="1.910586670288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846354481333e0" y3="1.701316513896e1" z3="1.080750892490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623930324544e0" y3="1.771655148561e1" z3="3.889074646330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636933083513e0" y3="1.911983117843e1" z3="2.538601070053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861028344548e0" y3="1.984280432207e1" z3="5.612586104156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231281356104e1" y3="1.696261903674e1" z3="-1.618350970955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106225182631e1" y3="1.771485885867e1" z3="1.789948469569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107712662369e1" y3="1.912429672661e1" z3="1.749480832984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230797714850e1" y3="1.985542549737e1" z3="2.326413154300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478597890640e1" y3="1.702485591795e1" z3="1.954171454152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356112234423e1" y3="1.770925268335e1" z3="-1.209765665559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353511544793e1" y3="1.916893376013e1" z3="-3.047121462127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474297792621e1" y3="1.988158865534e1" z3="4.308477231639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721295884019e1" y3="1.703681621937e1" z3="1.721353030726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598603193795e1" y3="1.773243119540e1" z3="1.202368909213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599125219102e1" y3="1.915967811119e1" z3="2.798782332819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720699844679e1" y3="1.982713023187e1" z3="-1.082933062836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967402358491e1" y3="1.704981625806e1" z3="1.977584966599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843962902333e1" y3="1.772688723830e1" z3="1.448245788552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843886091291e1" y3="1.913682066671e1" z3="5.097905930527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967010562550e1" y3="1.987987198615e1" z3="6.538494057328e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.645144807356e-2" y3="1.636214875426e1" z3="-1.419788035034e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.543862496386e0" y3="1.708514758810e1" z3="-1.473828722416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293274032686e1" y3="1.702026876332e1" z3="-1.444401346799e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.694161014341e0" y3="1.440807829205e1" z3="-1.481080708522e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.019728993681e1" y3="1.439536522554e1" z3="-1.685546781826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.694033602815e1" y3="1.404944815498e1" z3="-1.729228548637e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.231072862006e0" y3="1.001678324841e1" z3="-1.412553885728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.763536605797e0" y3="8.957312538749e0" z3="-1.499526291678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349137589575e1" y3="9.902235466061e0" z3="-1.397671509828e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.801726016761e0" y3="8.727675092207e0" z3="-1.362656495362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043410934273e1" y3="8.866756386396e0" z3="-1.387135609102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782793661975e1" y3="6.807240320292e0" z3="-1.392631653137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.849544126839e0" y3="2.497575541264e0" z3="-1.305190042890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.548607621823e0" y3="2.458703455636e0" z3="-1.323773984148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393637990980e1" y3="2.535530527003e0" z3="-1.412777980250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.363511657807e0" y3="1.380835023990e0" z3="-1.369627650688e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.950857150143e0" y3="1.046358574301e0" z3="-1.533923786433e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659969428172e1" y3="4.767454770371e-1" z3="-1.435253904988e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-.0267,.0498;-1.1677,.6831,.1069;-1.1421,2.133,-.1279;.0628,2.8903,.1485;2.5382,-.0346,.2071;1.2936,.6795,-.1169;1.295,2.1432,.0985;2.5345,2.8554,.3077;4.9829,-.017,.1296;3.7339,.6966,.2529;3.7201,2.1332,.2451;4.9304,2.8531,-.0841;7.4082,-.0261,-.0226;6.2199,.6584,.0812;6.222,2.0969,-.0917;7.4268,2.8536,.2016;9.8816,-.0123,.1662;8.6623,.7398,-.1868;8.6344,2.1539,.2953;9.8551,2.8567,.3243;12.3077,-.0062,.1417;11.0799,.7074,.2754;11.072,2.1485,.3452;12.2633,2.8675,.2811;14.7198,.0221,.0457;13.517,.7046,.0674;13.4881,2.1749,-.0952;14.7438,2.8952,.1815;17.2328,.0101,-.1433;15.9571,.7624,-.1013;15.982,2.1785,.2239;17.206,2.8425,.2868;19.7056,.0195,.1292;18.4694,.7385,.1462;18.4285,2.1198,.2212;19.6577,2.8731,-.0648;.0378,4.2618,.1211;-1.2105,4.9752,.1478;-1.2036,6.3966,.2522;.0212,7.093,.244;2.5114,4.2708,.2253;1.2838,4.9693,.1177;1.2593,6.3747,.1441;2.4915,7.0646,.2184;4.9565,4.2824,.1892;3.7383,4.9627,.3093;3.7454,6.3731,.3224;4.9365,7.0728,.2236;7.396,4.2583,.1558;6.1761,4.9771,.1886;6.1814,6.4062,.2387;7.3971,7.0977,.1725;9.8562,4.2517,.1844;8.615,4.9569,.1437;8.6047,6.3724,.1768;9.841,7.0517,.1766;12.284,4.2657,.2926;11.0763,4.9637,.2536;11.0451,6.3794,.2446;12.2877,7.1051,.2938;14.7637,4.3214,.1992;13.519,4.9951,.1944;13.5229,6.3944,.2417;14.7553,7.1068,.2696;17.237,4.2815,.1802;16.0021,5.0159,.1007;15.9633,6.4247,.1092;17.1975,7.1636,-.106;19.6745,4.3054,.1883;18.4454,4.9779,.0997;18.4688,6.4149,-.1273;19.692,7.122,.1767;-.0121,8.4942,.1927;-1.2099,9.2185,.2814;-1.2292,10.6454,.2105;-.0123,11.3668,.1706;2.4836,8.4459,.0133;1.2293,9.1814,-.1771;1.2385,10.6687,-.125;2.4799,11.3635,.1733;4.8494,8.4679,-.1319;3.6742,9.2543,.1155;3.6932,10.6889,.2496;4.9194,11.3835,.2089;7.3715,8.522,-.0722;6.1177,9.2496,-.2433;6.1474,10.67,.1558;7.3691,11.346,.2079;9.8091,8.4993,-.0488;8.578,9.2579,.1629;8.6198,10.6331,.2171;9.86,11.3539,.1985;12.3077,8.4841,.2082;11.0761,9.2118,-.1287;11.0893,10.6541,.1332;12.2696,11.3739,.0978;14.7838,8.5245,.2587;13.5288,9.2044,-.0241;13.5252,10.6816,-.1734;14.7808,11.3861,.1328;17.2186,8.5671,.2374;15.9783,9.2522,.3361;15.9717,10.6854,.2789;17.2086,11.3757,.1487;19.6648,8.5143,.2574;18.4305,9.2506,.2332;18.4279,10.6605,.1549;19.6524,11.3531,.1189;-.0037,12.7598,.1451;-1.2417,13.4763,.1868;-1.2541,14.8767,.1714;-.0079,15.5475,-.2001;2.4907,12.7469,.1868;1.2535,13.4363,.0411;1.3247,14.8935,-.2453;2.5027,15.6397,.2461;4.9202,12.8004,.1532;3.6948,13.4837,.1925;3.7037,14.9144,.283;4.9348,15.6019,.3049;7.3768,12.7663,.2304;6.1634,13.4811,.1933;6.16,14.8811,.257;7.3805,15.5584,.2447;9.8321,12.7538,.1704;8.5932,13.4625,.2278;8.5884,14.8732,.2389;9.8249,15.5896,.118;12.2937,12.7784,.1152;11.0584,13.468,.1036;11.0765,14.8969,.2013;12.301,15.571,.2516;14.7577,12.7883,.1726;13.5209,13.4859,.168;13.5293,14.8978,.2392;14.7615,15.6298,.2646;17.2038,12.8078,.0546;15.972,13.5192,.1389;15.9798,14.9468,.2269;17.2055,15.6488,.23;19.6406,12.7812,.1358;18.4378,13.5231,.1533;18.4347,14.9266,.2782;19.6612,15.6166,.2509;-.0025,17.0369,-.1844;-1.2498,17.7676,.1137;-1.2109,19.1766,.0776;.0383,19.8605,.0683;2.4812,17.0226,.1566;1.2631,17.743,.0265;1.2764,19.1307,.051;2.5258,19.8344,.0997;4.9109,16.9975,.2055;3.7151,17.7017,.1268;3.7379,19.1278,.0442;4.9688,19.848,.0182;7.3865,16.9612,-.0703;6.1314,17.6806,-.1612;6.1843,19.1498,-.0242;7.3988,19.8387,.0191;9.8464,17.0132,.1081;8.6239,17.7166,.0389;8.6369,19.1198,.0254;9.861,19.8428,.0561;12.3128,16.9626,-.1618;11.0623,17.7149,.0179;11.0771,19.1243,.0175;12.308,19.8554,.0233;14.786,17.0249,.1954;13.5611,17.7093,-.121;13.5351,19.1689,-.0305;14.743,19.8816,.0431;17.213,17.0368,.1721;15.986,17.7324,.1202;15.9913,19.1597,.028;17.207,19.8271,-.0108;19.674,17.0498,.1978;18.4396,17.7269,.1448;18.4389,19.1368,.051;19.6701,19.8799,.0654;-.0865,16.3621,-1.4198;6.5439,17.0851,-1.4738;12.9327,17.0203,-1.4444;1.6942,14.4081,-1.4811;10.1973,14.3954,-1.6855;16.9403,14.0494,-1.7292;1.2311,10.0168,-1.4126;6.7635,8.9573,-1.4995;13.4914,9.9022,-1.3977;3.8017,8.7277,-1.3627;10.4341,8.8668,-1.3871;17.8279,6.8072,-1.3926;-1.8495,2.4976,-1.3052;5.5486,2.4587,-1.3238;13.9364,2.5355,-1.4128;1.3635,1.3808,-1.3696;8.9509,1.0464,-1.5339;16.5997,.4767,-1.4353;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="45">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.132209663178e-2" y3="-2.668993972954e-2" z3="4.984455765358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167677465349e0" y3="6.831195980019e-1" z3="1.069307512423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.142072905730e0" y3="2.133027058954e0" z3="-1.278924989277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.277060723965e-2" y3="2.890322833831e0" z3="1.484763898316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.538174505493e0" y3="-3.459813149636e-2" z3="2.070749005017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.293622894114e0" y3="6.794929500920e-1" z3="-1.169071666504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294979559024e0" y3="2.143185855717e0" z3="9.845866118819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534492415362e0" y3="2.855380414611e0" z3="3.076913050814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.982928705289e0" y3="-1.698524978758e-2" z3="1.295555530809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733946342164e0" y3="6.966021677928e-1" z3="2.529171563712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720149778205e0" y3="2.133244149834e0" z3="2.450603072312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930386384222e0" y3="2.853134874983e0" z3="-8.412685893035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408150927869e0" y3="-2.609618504451e-2" z3="-2.258645721461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219854720448e0" y3="6.584325251717e-1" z3="8.123883960100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.222035808424e0" y3="2.096903088981e0" z3="-9.173233999694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426834256685e0" y3="2.853585069130e0" z3="2.016449227044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881629611271e0" y3="-1.232107207063e-2" z3="1.662359240008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662312223236e0" y3="7.397675584926e-1" z3="-1.868192147440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634412181086e0" y3="2.153907978701e0" z3="2.952528109624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855099691801e0" y3="2.856671602091e0" z3="3.243112464979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230772289910e1" y3="-6.167393708822e-3" z3="1.417045388614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107990418458e1" y3="7.074031306390e-1" z3="2.754237243749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107204504323e1" y3="2.148515770268e0" z3="3.451785539695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226328140295e1" y3="2.867509641851e0" z3="2.811062948856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471977592282e1" y3="2.208746956899e-2" z3="4.569326875498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351700362749e1" y3="7.046426058480e-1" z3="6.735001317673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348807806491e1" y3="2.174941820645e0" z3="-9.524617644481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474380008694e1" y3="2.895180618561e0" z3="1.815325473320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723282123044e1" y3="1.005649329530e-2" z3="-1.432633496262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595710619360e1" y3="7.624069609376e-1" z3="-1.012880660788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598203945901e1" y3="2.178464545235e0" z3="2.238992036309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720597643108e1" y3="2.842541991493e0" z3="2.868168674757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970555308613e1" y3="1.948434077882e-2" z3="1.292157147709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846940970351e1" y3="7.385351728375e-1" z3="1.462051307125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842851699561e1" y3="2.119820309268e0" z3="2.212292558649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965768668737e1" y3="2.873146995735e0" z3="-6.484475495200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.780813374447e-2" y3="4.261785396166e0" z3="1.210558754072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210503842328e0" y3="4.975224494434e0" z3="1.477720685904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203591505283e0" y3="6.396600721264e0" z3="2.521921844271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.115700560583e-2" y3="7.093044409833e0" z3="2.440417383548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511433471592e0" y3="4.270808734912e0" z3="2.252736841751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283802731709e0" y3="4.969250377173e0" z3="1.177174599752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259294180760e0" y3="6.374705944718e0" z3="1.441253502016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491547783611e0" y3="7.064632312271e0" z3="2.183510954775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956494605595e0" y3="4.282415800932e0" z3="1.891940779957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.738257609344e0" y3="4.962738594226e0" z3="3.092920805409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745439711757e0" y3="6.373141457754e0" z3="3.223969282206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936469777621e0" y3="7.072835516136e0" z3="2.236174823919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396002879163e0" y3="4.258333304630e0" z3="1.558289130785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176125103600e0" y3="4.977147590214e0" z3="1.885772936383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181436265750e0" y3="6.406236973653e0" z3="2.386562702853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397145775282e0" y3="7.097703701295e0" z3="1.724850683102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856169023275e0" y3="4.251693768683e0" z3="1.844189679225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614963998313e0" y3="4.956925980410e0" z3="1.437190011762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604733713118e0" y3="6.372372931555e0" z3="1.768406612208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840960869387e0" y3="7.051650494060e0" z3="1.766018810439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228397147167e1" y3="4.265697017779e0" z3="2.925839768706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107626521556e1" y3="4.963708585088e0" z3="2.535517785036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104512744173e1" y3="6.379449713719e0" z3="2.446334984649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228767238253e1" y3="7.105149749547e0" z3="2.937928197195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476374562053e1" y3="4.321419446177e0" z3="1.991985066974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351897269276e1" y3="4.995120811149e0" z3="1.943743777072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352293207579e1" y3="6.394390476749e0" z3="2.417131716279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475531979696e1" y3="7.106793303922e0" z3="2.696387452986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723700280354e1" y3="4.281506492116e0" z3="1.802176528776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600214891458e1" y3="5.015878190906e0" z3="1.007332503292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596327983162e1" y3="6.424650265988e0" z3="1.092493917976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719750013656e1" y3="7.163646941535e0" z3="-1.060065794502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967454101827e1" y3="4.305391106441e0" z3="1.882521822216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844536653590e1" y3="4.977890154735e0" z3="9.971907030115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846878012650e1" y3="6.414850464940e0" z3="-1.272544251782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969199575578e1" y3="7.121980830797e0" z3="1.766879589545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209868197287e-2" y3="8.494245122662e0" z3="1.927170223959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209932612564e0" y3="9.218504774876e0" z3="2.814276214838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229178673158e0" y3="1.064544096636e1" z3="2.105000000246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232059604936e-2" y3="1.136679784066e1" z3="1.705647809256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483576219304e0" y3="8.445904491993e0" z3="1.333526957265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229349991426e0" y3="9.181441787205e0" z3="-1.771339412577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238520431964e0" y3="1.066872724509e1" z3="-1.249866695131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479949390912e0" y3="1.136345671470e1" z3="1.732601385511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.849377023182e0" y3="8.467913755457e0" z3="-1.318937163170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.674182947266e0" y3="9.254298702624e0" z3="1.155430299761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693182495235e0" y3="1.068886916722e1" z3="2.496308379231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919376612415e0" y3="1.138350517770e1" z3="2.088845169771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371545701919e0" y3="8.522046309492e0" z3="-7.219721194503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117713908496e0" y3="9.249638928029e0" z3="-2.432583759942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147356974974e0" y3="1.067001070122e1" z3="1.557719304277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369113274995e0" y3="1.134603427671e1" z3="2.079032232415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809050402401e0" y3="8.499269289728e0" z3="-4.884746558054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.578014531696e0" y3="9.257945990061e0" z3="1.628834781915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619832400828e0" y3="1.063309561103e1" z3="2.171475640706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860032688402e0" y3="1.135388748539e1" z3="1.984844092670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230765669840e1" y3="8.484118987793e0" z3="2.081556318182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107613826072e1" y3="9.211757472087e0" z3="-1.287325752109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108932766447e1" y3="1.065414634503e1" z3="1.331994005490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226955866347e1" y3="1.137390603955e1" z3="9.775870746757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478379619934e1" y3="8.524522380582e0" z3="2.586590905649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352875874280e1" y3="9.204397193199e0" z3="-2.414972045149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352523681523e1" y3="1.068156847898e1" z3="-1.733995999039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478081078456e1" y3="1.138606578709e1" z3="1.328211852688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721864419463e1" y3="8.567077226902e0" z3="2.373681328375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597825231561e1" y3="9.252233698483e0" z3="3.361035749525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597171312103e1" y3="1.068539727248e1" z3="2.788997945522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720864187748e1" y3="1.137565153002e1" z3="1.486948641261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966482996298e1" y3="8.514329791846e0" z3="2.573641228642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843053437648e1" y3="9.250592808063e0" z3="2.332296351980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842786934330e1" y3="1.066048911068e1" z3="1.549055656726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965239592206e1" y3="1.135307191128e1" z3="1.189290924998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.685789283870e-3" y3="1.275981869867e1" z3="1.450802894379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.241655164884e0" y3="1.347625910734e1" z3="1.868138818476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.254096085593e0" y3="1.487674463260e1" z3="1.713713892359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.899611581301e-3" y3="1.554752168761e1" z3="-2.000855221184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490697452952e0" y3="1.274686469980e1" z3="1.868439795321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253485624769e0" y3="1.343627988569e1" z3="4.112546068962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324700659525e0" y3="1.489346115101e1" z3="-2.452590998890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502699414114e0" y3="1.563973623636e1" z3="2.461273634778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920178329456e0" y3="1.280044676170e1" z3="1.531665660951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694776189626e0" y3="1.348368093426e1" z3="1.925275397211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703687947646e0" y3="1.491443660451e1" z3="2.829627094575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934846987122e0" y3="1.560194271607e1" z3="3.048713367323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376783247016e0" y3="1.276633710687e1" z3="2.304328190032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163392782278e0" y3="1.348110690135e1" z3="1.933135342758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159983126302e0" y3="1.488108797508e1" z3="2.569656864595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380522168948e0" y3="1.555843242346e1" z3="2.446933251793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832094938396e0" y3="1.275377588953e1" z3="1.704248384447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593171165861e0" y3="1.346245441762e1" z3="2.278163958277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588363767176e0" y3="1.487319475603e1" z3="2.388790247766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824928548228e0" y3="1.558959532593e1" z3="1.180185563265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229369217464e1" y3="1.277843043315e1" z3="1.151656926172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105837556149e1" y3="1.346796029028e1" z3="1.036498562177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107648169155e1" y3="1.489692959093e1" z3="2.013251270756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230102897730e1" y3="1.557104026825e1" z3="2.515590006106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475765035109e1" y3="1.278826931642e1" z3="1.726123493710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352087702487e1" y3="1.348594917983e1" z3="1.679832096731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352930853259e1" y3="1.489777082693e1" z3="2.391688572330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476153444515e1" y3="1.562978205537e1" z3="2.645682131154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720384877253e1" y3="1.280779094781e1" z3="5.459253914154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597197016951e1" y3="1.351922070476e1" z3="1.388636926905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597978486691e1" y3="1.494678349972e1" z3="2.268872122607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720553937869e1" y3="1.564875314809e1" z3="2.299813379713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964063564062e1" y3="1.278117382465e1" z3="1.358389184916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843784869931e1" y3="1.352313388445e1" z3="1.532605411520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843466922131e1" y3="1.492659118426e1" z3="2.782018793643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966124731048e1" y3="1.561659168215e1" z3="2.508827056327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.513558527096e-3" y3="1.703693176448e1" z3="-1.844044757985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.249841813583e0" y3="1.776759185932e1" z3="1.137181593097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210904467911e0" y3="1.917656273885e1" z3="7.764578565177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.831501111915e-2" y3="1.986045744336e1" z3="6.829946936228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481244211911e0" y3="1.702256251909e1" z3="1.565504384259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263123725157e0" y3="1.774296467598e1" z3="2.650505882726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276387769982e0" y3="1.913071283840e1" z3="5.104576374925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.525846028778e0" y3="1.983436187340e1" z3="9.971161278189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910943713845e0" y3="1.699749769679e1" z3="2.054573601147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715123348686e0" y3="1.770165931536e1" z3="1.268431457962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737895860415e0" y3="1.912780649771e1" z3="4.420766521131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968848738636e0" y3="1.984798912750e1" z3="1.822513468784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386515402060e0" y3="1.696119756818e1" z3="-7.034532568964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131374001731e0" y3="1.768062731170e1" z3="-1.612316333211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184330413402e0" y3="1.914978058510e1" z3="-2.424101312321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398800104146e0" y3="1.983866426501e1" z3="1.910586670288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846354481333e0" y3="1.701316513896e1" z3="1.080750892490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623930324544e0" y3="1.771655148561e1" z3="3.889074646330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636933083513e0" y3="1.911983117843e1" z3="2.538601070053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861028344548e0" y3="1.984280432207e1" z3="5.612586104156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231281356104e1" y3="1.696261903674e1" z3="-1.618350970955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106225182631e1" y3="1.771485885867e1" z3="1.789948469569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107712662369e1" y3="1.912429672661e1" z3="1.749480832984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230797714850e1" y3="1.985542549737e1" z3="2.326413154300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478597890640e1" y3="1.702485591795e1" z3="1.954171454152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356112234423e1" y3="1.770925268335e1" z3="-1.209765665559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353511544793e1" y3="1.916893376013e1" z3="-3.047121462127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474297792621e1" y3="1.988158865534e1" z3="4.308477231639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721295884019e1" y3="1.703681621937e1" z3="1.721353030726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598603193795e1" y3="1.773243119540e1" z3="1.202368909213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599125219102e1" y3="1.915967811119e1" z3="2.798782332819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720699844679e1" y3="1.982713023187e1" z3="-1.082933062836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967402358491e1" y3="1.704981625806e1" z3="1.977584966599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843962902333e1" y3="1.772688723830e1" z3="1.448245788552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843886091291e1" y3="1.913682066671e1" z3="5.097905930527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967010562550e1" y3="1.987987198615e1" z3="6.538494057328e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.645144807356e-2" y3="1.636214875426e1" z3="-1.419788035034e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.543862496386e0" y3="1.708514758810e1" z3="-1.473828722416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293274032686e1" y3="1.702026876332e1" z3="-1.444401346799e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.694161014341e0" y3="1.440807829205e1" z3="-1.481080708522e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.019728993681e1" y3="1.439536522554e1" z3="-1.685546781826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.694033602815e1" y3="1.404944815498e1" z3="-1.729228548637e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.231072862006e0" y3="1.001678324841e1" z3="-1.412553885728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.763536605797e0" y3="8.957312538749e0" z3="-1.499526291678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349137589575e1" y3="9.902235466061e0" z3="-1.397671509828e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.801726016761e0" y3="8.727675092207e0" z3="-1.362656495362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043410934273e1" y3="8.866756386396e0" z3="-1.387135609102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782793661975e1" y3="6.807240320292e0" z3="-1.392631653137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.849544126839e0" y3="2.497575541264e0" z3="-1.305190042890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.548607621823e0" y3="2.458703455636e0" z3="-1.323773984148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393637990980e1" y3="2.535530527003e0" z3="-1.412777980250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.363511657807e0" y3="1.380835023990e0" z3="-1.369627650688e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.950857150143e0" y3="1.046358574301e0" z3="-1.533923786433e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659969428172e1" y3="4.767454770371e-1" z3="-1.435253904988e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-.0267,.0498;-1.1677,.6831,.1069;-1.1421,2.133,-.1279;.0628,2.8903,.1485;2.5382,-.0346,.2071;1.2936,.6795,-.1169;1.295,2.1432,.0985;2.5345,2.8554,.3077;4.9829,-.017,.1296;3.7339,.6966,.2529;3.7201,2.1332,.2451;4.9304,2.8531,-.0841;7.4082,-.0261,-.0226;6.2199,.6584,.0812;6.222,2.0969,-.0917;7.4268,2.8536,.2016;9.8816,-.0123,.1662;8.6623,.7398,-.1868;8.6344,2.1539,.2953;9.8551,2.8567,.3243;12.3077,-.0062,.1417;11.0799,.7074,.2754;11.072,2.1485,.3452;12.2633,2.8675,.2811;14.7198,.0221,.0457;13.517,.7046,.0674;13.4881,2.1749,-.0952;14.7438,2.8952,.1815;17.2328,.0101,-.1433;15.9571,.7624,-.1013;15.982,2.1785,.2239;17.206,2.8425,.2868;19.7056,.0195,.1292;18.4694,.7385,.1462;18.4285,2.1198,.2212;19.6577,2.8731,-.0648;.0378,4.2618,.1211;-1.2105,4.9752,.1478;-1.2036,6.3966,.2522;.0212,7.093,.244;2.5114,4.2708,.2253;1.2838,4.9693,.1177;1.2593,6.3747,.1441;2.4915,7.0646,.2184;4.9565,4.2824,.1892;3.7383,4.9627,.3093;3.7454,6.3731,.3224;4.9365,7.0728,.2236;7.396,4.2583,.1558;6.1761,4.9771,.1886;6.1814,6.4062,.2387;7.3971,7.0977,.1725;9.8562,4.2517,.1844;8.615,4.9569,.1437;8.6047,6.3724,.1768;9.841,7.0517,.1766;12.284,4.2657,.2926;11.0763,4.9637,.2536;11.0451,6.3794,.2446;12.2877,7.1051,.2938;14.7637,4.3214,.1992;13.519,4.9951,.1944;13.5229,6.3944,.2417;14.7553,7.1068,.2696;17.237,4.2815,.1802;16.0021,5.0159,.1007;15.9633,6.4247,.1092;17.1975,7.1636,-.106;19.6745,4.3054,.1883;18.4454,4.9779,.0997;18.4688,6.4149,-.1273;19.692,7.122,.1767;-.0121,8.4942,.1927;-1.2099,9.2185,.2814;-1.2292,10.6454,.2105;-.0123,11.3668,.1706;2.4836,8.4459,.0133;1.2293,9.1814,-.1771;1.2385,10.6687,-.125;2.4799,11.3635,.1733;4.8494,8.4679,-.1319;3.6742,9.2543,.1155;3.6932,10.6889,.2496;4.9194,11.3835,.2089;7.3715,8.522,-.0722;6.1177,9.2496,-.2433;6.1474,10.67,.1558;7.3691,11.346,.2079;9.8091,8.4993,-.0488;8.578,9.2579,.1629;8.6198,10.6331,.2171;9.86,11.3539,.1985;12.3077,8.4841,.2082;11.0761,9.2118,-.1287;11.0893,10.6541,.1332;12.2696,11.3739,.0978;14.7838,8.5245,.2587;13.5288,9.2044,-.0241;13.5252,10.6816,-.1734;14.7808,11.3861,.1328;17.2186,8.5671,.2374;15.9783,9.2522,.3361;15.9717,10.6854,.2789;17.2086,11.3757,.1487;19.6648,8.5143,.2574;18.4305,9.2506,.2332;18.4279,10.6605,.1549;19.6524,11.3531,.1189;-.0037,12.7598,.1451;-1.2417,13.4763,.1868;-1.2541,14.8767,.1714;-.0079,15.5475,-.2001;2.4907,12.7469,.1868;1.2535,13.4363,.0411;1.3247,14.8935,-.2453;2.5027,15.6397,.2461;4.9202,12.8004,.1532;3.6948,13.4837,.1925;3.7037,14.9144,.283;4.9348,15.6019,.3049;7.3768,12.7663,.2304;6.1634,13.4811,.1933;6.16,14.8811,.257;7.3805,15.5584,.2447;9.8321,12.7538,.1704;8.5932,13.4625,.2278;8.5884,14.8732,.2389;9.8249,15.5896,.118;12.2937,12.7784,.1152;11.0584,13.468,.1036;11.0765,14.8969,.2013;12.301,15.571,.2516;14.7577,12.7883,.1726;13.5209,13.4859,.168;13.5293,14.8978,.2392;14.7615,15.6298,.2646;17.2038,12.8078,.0546;15.972,13.5192,.1389;15.9798,14.9468,.2269;17.2055,15.6488,.23;19.6406,12.7812,.1358;18.4378,13.5231,.1533;18.4347,14.9266,.2782;19.6612,15.6166,.2509;-.0025,17.0369,-.1844;-1.2498,17.7676,.1137;-1.2109,19.1766,.0776;.0383,19.8605,.0683;2.4812,17.0226,.1566;1.2631,17.743,.0265;1.2764,19.1307,.051;2.5258,19.8344,.0997;4.9109,16.9975,.2055;3.7151,17.7017,.1268;3.7379,19.1278,.0442;4.9688,19.848,.0182;7.3865,16.9612,-.0703;6.1314,17.6806,-.1612;6.1843,19.1498,-.0242;7.3988,19.8387,.0191;9.8464,17.0132,.1081;8.6239,17.7166,.0389;8.6369,19.1198,.0254;9.861,19.8428,.0561;12.3128,16.9626,-.1618;11.0623,17.7149,.0179;11.0771,19.1243,.0175;12.308,19.8554,.0233;14.786,17.0249,.1954;13.5611,17.7093,-.121;13.5351,19.1689,-.0305;14.743,19.8816,.0431;17.213,17.0368,.1721;15.986,17.7324,.1202;15.9913,19.1597,.028;17.207,19.8271,-.0108;19.674,17.0498,.1978;18.4396,17.7269,.1448;18.4389,19.1368,.051;19.6701,19.8799,.0654;-.0865,16.3621,-1.4198;6.5439,17.0851,-1.4738;12.9327,17.0203,-1.4444;1.6942,14.4081,-1.4811;10.1973,14.3954,-1.6855;16.9403,14.0494,-1.7292;1.2311,10.0168,-1.4126;6.7635,8.9573,-1.4995;13.4914,9.9022,-1.3977;3.8017,8.7277,-1.3627;10.4341,8.8668,-1.3871;17.8279,6.8072,-1.3926;-1.8495,2.4976,-1.3052;5.5486,2.4587,-1.3238;13.9364,2.5355,-1.4128;1.3635,1.3808,-1.3696;8.9509,1.0464,-1.5339;16.5997,.4767,-1.4353;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4154083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.8130904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8266862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38190.1087323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35591.9891786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3151860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.1865513</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.4811583</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9487515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.2195353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.1983710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2547464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.7229439</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.2053471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4906846</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4858038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9914979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2450974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.3162273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.5399146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3090034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0917527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6988401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2729070</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4958826</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.5448684</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1492405</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2412083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.2333304</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1182979</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8587573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.4237345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3402632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8650959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.7254815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2732084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8032356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.2379325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2923497</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7225333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.2277990</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2743303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6849265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.3345977</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2759420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6616988</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6080984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2689499</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7486698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6793792</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2114189</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6838996</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.7322155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2696398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6689031</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.4214344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2550955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6679488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.5238566</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2588250</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6530755</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.5064482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2564849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6466217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.7635277</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2524824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6338038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0296923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2594247</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6473890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0096249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2540710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6456711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.2918552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2592701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6380426</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.4407418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2585011</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6420140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.5715492</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2620314</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6419909</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.5847136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2572390</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6410232</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6486195</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2596610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6411994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6880393</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2587678</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6410008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6918365</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6410901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7161364</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2590795</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6413297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7136939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2592216</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6412500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7170536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2590196</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6413650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7134340</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2592388</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6413218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7131200</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6412817</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7144643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6413100</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7149190</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591669</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6412596</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7158360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591511</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6412500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7168869</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2591545</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.641842</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.254208256659e0 -2.089349254548e-1 3.803955014202e-1 -8.116393922044e-1 5.383165697932e-1 -1.324467618597e-1 -5.119793899515e-2 -4.859189802456e-1 5.863718750903e-1 -2.917262955845e-2 -9.189201702561e-1 -4.048470493785e-1 6.728892993948e-2 2.431352803504e-1 -4.422699934085e-1 -1.870582142962e-1 2.104630284549e-1 7.330986975339e-2 -4.138576959598e-2 2.050272621234e-1 -1.150547070366e0 -6.849407968304e-2 -3.248729216037e-1 -2.679750326429e-1 -5.852808995715e-1 4.836170288264e-1 1.985354928260e-1 4.676636165575e-1 -4.407666734769e-2 -4.489707221698e-1 -3.974334270762e-1 -6.217261850862e-1 -6.079917940694e-2 -2.177793994764e-2 2.972822428173e-2 4.247281127017e-1 -1.545594452407e-2 7.673637102360e-2 5.563398058639e-1 -6.901613151147e-1 -2.047359032406e-1 6.369085576068e-2 3.013192910199e-1 3.849444416472e-1 -2.355469851694e-1 3.624436352340e-1 -3.626880823031e-1 -2.719697307278e-1 3.294293315409e-1 7.929132741939e-2 
2.733194853301e-2 4.715123380601e-1 1.816573885991e-1 -5.413862587301e-1 -8.705824170247e-1 -1.367073384950e-1 -5.222140135410e-1 2.866765527933e-2 -1.311445301780e-1 7.447977272746e-2 -4.154703523969e-1 3.050820034884e-1 1.794869373078e-1 -1.262024313279e-1 -5.582354351913e-1 -2.637195013083e-1 2.483678890945e-1 -2.180803542475e-1 6.618767214133e-3 -2.996392104813e-1 -2.706220062516e-1 -7.967633948004e-2 -2.868184813220e-1 -1.793446808708e-1 3.806050198171e-2 -1.476828935463e-2 -4.425244370677e-2 5.109323593303e-1 5.810544422975e-1 -2.901307604476e-1 -4.513701572514e-1 7.272068218838e-1 -4.494469678787e-1 -1.088134080859e0 6.162088922311e-2 1.626538416023e-1 -8.140629776268e-1 2.482174493013e-1 -2.286887345669e-2 -1.044003601176e0 -4.949561137918e-2 2.560820226277e-1 3.509807956585e-2 -4.551449975565e-1 4.676639194570e-1 -3.226234258076e-1 -5.012673097993e-1 2.803437612086e-1 -1.709199470614e-1 9.163273041706e-2 1.265220180253e-1 -1.799166722414e-1 4.066184916529e-1 -1.030752275433e-1 -1.657317426386e-1 
-7.328823809530e-1 -3.436118503542e-1 6.840677024818e-1 -3.407884466214e-2 9.074255930334e-2 1.968054088394e-1 -4.569193668734e-2 -3.824966336057e-3 2.954607032477e-1 -4.651255594654e-1 1.060254770990e-1 -1.921979833475e-1 -1.294960548551e-1 2.422936058736e-1 -2.247912644465e-1 -2.948952161789e-1 -2.906042531439e-1 2.950098223345e-1 -1.867558648343e-1 2.987327772154e-1 5.018259792164e-1 4.314436233999e-1 -2.146504415297e-1 3.461666139181e-1 -1.449164241119e-1 1.864680112719e-1 -3.374350690161e-2 2.492968538676e-1 1.023495768663e-1 9.150309966686e-2 2.240981008268e-1 1.670898706954e-1 1.237480551777e-2 -7.264313490932e-1 8.136594585814e-2 -1.018147846944e-1 1.814245620230e-1 6.290971049166e-2 -1.540057359891e-1 3.314426782913e-1 -2.497327440889e-1 8.656525141472e-2 -4.919821941556e-1 7.116393765043e-2 2.594332179423e-1 -2.753233106530e-1 -3.891406720081e-1 -2.155589170522e-1 -1.457660781208e-1 -3.075853749078e-1 -4.415815926125e-1 -5.861876181667e-1 5.133878543951e-1 7.424110680235e-1 4.522234252754e-1 
2.585045096936e-2 4.481598757447e-1 1.100647858602e-3 4.781025027247e-2 -7.342640012991e-2 -2.835491032046e-1 7.174784303480e-1 -2.407341147763e-1 2.973500694458e-1 1.706503613155e-1 -3.530534785614e-1 -5.393627418517e-1 1.235665804614e-1 1.125766529323e-1 4.094559251006e-1 2.188224798538e-1 6.843665409684e-2 8.589785788766e-2 3.882343685236e-1 -2.130405555137e-1 -1.918747274831e-1 2.961567668738e-1 -3.528703311297e-2 6.869776435866e-1 -4.467946996079e-2 5.470547195786e-1 4.350014294674e-2 2.442757098049e-2 3.928376025698e-1 -3.670852821435e-2 2.307678964300e-1 -2.654865716458e-1 -2.971920260039e-1 2.053205373613e-1 -2.534115498301e-1 -6.068141677318e-1 -3.193061143614e-1 5.956262321819e-1 4.289908730521e-1 -7.790979199076e-1 3.092067236986e-1 -1.014725461333e0 -9.874246332062e-2 -2.667433024788e-1 4.783216770058e-1 -1.254010808083e-1 -5.628367196193e-1 -2.008910969277e-1 -2.991686765952e-1 6.897445456978e-1 3.074720173274e-1 -7.552984635469e-1 -5.313233022873e-1 5.494694521391e-1 -1.505445600036e-1 
2.059031165028e-1 5.023521094556e-1 -4.861264601447e-2 -4.321996311442e-1 -3.215059642675e-1 4.977829015753e-2 -3.641236641170e-1 -5.733234434034e-2 2.689411306344e-1 -1.376161920854e-1 -2.990940249285e-1 1.787829623538e-1 -2.616692657600e-1 -6.439055245257e-1 2.948219383218e-1 1.660674799657e0 -2.295769194440e-1 -7.353905149107e-3 -2.475890374770e-1 7.076354971328e-2 -4.679945194333e-3 2.794840715999e-1 6.384666678384e-1 1.473263291114e-2 2.252406880268e-1 2.492609157584e-1 3.629233304024e-1 -2.838900647755e-1 -6.255953797877e-1 3.728866843963e-2 -7.439482879751e-1 -7.329688571977e-4 -2.792434130123e-1 -1.632076237079e-1 1.753430228992e-1 -2.947155515003e-1 3.409299285795e-2 1.312976305516e-1 -2.987721331973e-1 -7.303944824351e-1 -5.930980595742e-1 3.228583050564e-1 -6.270073104203e-1 -2.912260395154e-1 9.197555334586e-2 -4.047238980102e-1 -2.199731142442e-1 -1.930825060817e-1 -6.619297151253e-3 -3.668641939435e-1 -3.487075486778e-1 -4.937837927757e-1 7.857365462938e-1 -1.124540835551e-2 -9.392235739718e-2 
-4.113030924451e-1 -2.558760350053e-2 -1.888388102692e-1 -3.307326349318e-1 3.461618909636e-2 1.036784378317e-1 -7.157445571671e-1 -6.665840343823e-2 -6.327042352117e-1 9.122878209020e-1 6.305698695713e-1 2.332047828688e-1 -1.407985266468e-1 4.806349969336e-1 -2.132541811434e-1 1.107721285486e-1 -3.032082263268e-1 -1.645974690378e-1 -4.765496279309e-1 1.250463326777e-1 -1.086959792820e-1 6.006380182925e-1 -3.272788966462e-1 -4.438286953667e-1 1.655727696450e-1 6.781531440750e-2 2.523373783158e-1 -6.848211602961e-1 6.997434402962e-2 -1.688189831897e-1 -4.648647723727e-1 4.112587858004e-1 -5.244588963744e-2 2.532030540016e-1 -1.212810227079e-1 -4.827630216218e-1 5.941909449493e-1 -3.781279171670e-1 -6.359521145907e-1 -8.838990070358e-2 3.814886978103e-1 6.008686729923e-2 2.470596836696e-1 4.152377818128e-1 -1.231871392376e-1 1.916632250194e-1 -4.422465442436e-1 -4.060332238013e-2 -3.171432761830e-1 2.637782244128e-1 3.103591932226e-1 5.125428697041e-1 4.588885192940e-1 4.224786851599e-1 -2.005296513597e-1 
-1.734679561100e-1 -3.557050901306e-1 2.800459040216e-1 1.902629211866e-1 4.082092080896e-2 6.639521811145e-1 2.643080468430e-2 -3.710770448661e-1 -2.009888674318e-1 1.280915177650e0 -4.316434037678e-1 5.292206703794e-2 5.625636591134e-1 1.038766529219e-1 3.424511097148e-1 1.272850765438e0 -8.210365458544e-1 9.158875086972e-2 -6.712028557582e-1 1.248562391995e0 -2.815925355154e-1 -5.286191805699e-1 -8.486216805075e-3 5.232659650715e-2 -5.116488887982e-1 6.687497981883e-1 1.482637526240e-1 1.795001205403e-1 4.210193514853e-1 -2.031233698602e-1 -6.679801536351e-2 1.420163361605e-1 -3.748327071171e-1 -5.589763420437e-2 -1.877161114343e-1 1.708332275467e-1 -8.241232491751e-2 1.173213001496e-1 -5.330155006102e-1 1.192949924665e-1 2.833873800970e-1 -4.250650208440e-2 -9.560348381316e-2 1.155055136883e-1 2.679439691950e-1 1.500980396430e-1 -3.264931379293e-2 2.598936405500e-1 -3.404883808021e-1 3.762510326349e-1 1.190471169235e-1 -4.443215900742e-2 3.180139386265e-1 1.690077564735e-1 -2.682015808294e-1 
1.207936913563e-1 3.613978428333e-1 -7.243252766914e-1 -9.838352536689e-1 -2.750738708333e-1 2.611619808112e-1 2.762998080924e-1 -1.841949283816e-1 -3.566966755804e-2 2.928331949434e-1 -1.343687845264e-1 -5.346724223958e-1 -6.878337218558e-1 3.090792010852e-3 -2.301232724471e-1 9.268951454572e-2 -2.878533801642e-1 2.511980589161e-1 -1.569041379871e-1 2.432335221751e-1 -1.944522404184e-1 8.852840278925e-2 -3.372482242136e-1 -7.470343904143e-3 8.374364290756e-2 -1.807432644316e-1 -3.014413847812e-1 -8.936157382188e-2 4.964046127929e-1 -5.834978119363e-2 -1.562021354663e-1 2.554388760781e-1 1.059606553705e-1 -5.905558503505e-1 2.865764978200e-1 -3.573385422403e-1 8.648558957544e-2 8.989419851409e-2 -7.971686638059e-1 3.468673246845e-1 9.171503939296e-2 -1.847219319126e-1 3.892071240996e-1 4.089537766571e-2 -6.311865501023e-1 2.052265584284e-1 2.880900999678e-1 -2.670784633095e-2 -2.581145299576e-1 3.575105528978e-1 -2.095974784023e-1 -3.888908062922e-2 -9.275046607777e-2 8.711177966251e-1 9.442051280481e-1 
7.410936779966e-1 -1.981029168370e-1 -8.080118074949e-2 -2.160539440140e-1 -4.247444589866e-1 2.599729708068e-1 -4.030087982287e-1 -6.032489053910e-1 -9.377136567776e-2 -3.147090897935e-1 1.104751355037e-1 1.883547956833e-1 1.543371606916e-1 3.956467523495e-1 1.040856161352e-1 -1.420970340609e-1 -2.101741128433e-1 7.006653801279e-2 -7.788303024784e-2 -9.466714546991e-2 3.249881245244e-1 -1.683800589147e-1 -1.496868771493e-1 2.273724747225e-1 2.830367510741e-1 8.830806955621e-1 3.198174138577e-1 6.405107490484e-2 -5.488509332659e-2 1.982415192306e-1 -2.035055075916e-1 -2.385790080518e-1 4.029465170784e-1 -1.247039347846e-3 5.564673374565e-2 -1.195148707424e0 -2.828258226481e-1 5.824958141814e-1 -7.569464397325e-1 -7.156571907682e-2 -3.506546464198e-1 -2.639335096695e-1 -1.735094511987e-1 -2.803459052232e-1 -4.259199876837e-1 -1.735117666151e-2 3.657663150446e-1 -4.371640487540e-1 1.958875231125e-1 4.708042086542e-1 -2.538042953489e-1 8.465733422040e-3 -3.480576215528e-1 -8.712197528768e-2 5.293732869930e-3 
-9.269929655254e-2 2.918212709829e-1 -1.105241617866e0 -2.289188812267e-1 4.491180769867e-1 -1.311367248601e-1 2.404610514581e-1 -6.380840288728e-2 1.771492785427e-1 -2.311818472626e-1 5.355513633868e-2 1.957034490575e-1 -4.442556696640e-1 2.700863783227e-2 -1.235804707219e-1 1.790466568585e-1 -3.480589435905e-1 1.033508604704e-1 4.216365532635e-1 -9.979864627341e-1 -7.938730304734e-2 -1.262446325305e-1 -1.233109104136e-1 1.395499171424e-1 -4.194937080955e-1 -2.598300300106e-1 -3.435711347140e-2 1.323870248246e-1 2.261877488014e-1 -8.098164255483e-2 6.369057988824e-1 2.833881184391e-1 -2.534260803902e-1 -1.535154273241e-1 8.094462106452e-2 5.217152730424e-2 1.834161083562e-1 1.354588359206e-1 -6.883941393647e-2 -3.400342400980e-1 -1.217048954381e-1 2.588619951675e-1 9.732605837705e-1 5.808023143827e-2 3.775406847814e-1 4.261864310408e-1 1.964384385571e-1 -5.105525199373e-2 -6.243170326795e-1 2.553708710104e-1 -4.243700060581e-1 -6.989314621332e-1 -1.090701258689e0 1.539981973020e0 1.058142604421e0 
1.741520314372e0 6.288242188167e-1 1.769648966947e0 3.085925098977e-1 -1.368827102260e0 -1.513252770832e0 -6.685688180731e-1 6.735598424429e-1 1.205465202149e0 1.361395608907e0 -8.613939211097e-1 -1.178391940923e0 8.428754840228e-1 -2.022906261904e-1 -7.171823446646e-1 1.602591765395e-1 4.793347123999e-1 -4.526618288960e-1 1.059575517696e0 4.384358722822e-1 -3.008802822665e-1 7.613730550048e-1 2.123571435383e0 7.009259036306e-1 3.848284761386e-2 -3.602127509967e-2 -4.078921340828e-1 6.081832972934e-1 2.030373040551e-1 3.498343042786e-1 4.601122320373e-1 3.756916341677e-2 3.418919916478e-1 -1.131784201669e0 3.273968590716e-2 2.520131953093e-1 -4.121596980574e-1 4.594654610779e-1 -1.278882822745e-2 9.329172923637e-1 -9.422070868611e-2 7.618301206927e-1 8.937081023011e-1 -6.584728393197e-1 -1.698527485032e-1 3.210442022461e-1 1.429767713629e-1 -2.882265476862e-2 1.413116959182e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.528673093585e-3 -1.918209587069e-1 -1.012121867866e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.123571435383e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.483965481876e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.123571435383e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017963075308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869222448264e-1 5.140532104055e-1 4.521142657354e-1 7.531915695817e-1 4.483506282396e-1 5.191064700120e-1 1.825568465433e-1 4.974240251692e-1 4.939914711054e-2 3.501996007070e-2 3.849068727502e-3 2.905679699557e-2 4.691884189051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016439910597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879334709928e-1 5.130330054317e-1 4.671205567116e-1 7.562943676558e-1 4.574252658414e-1 4.762017976583e-1 1.827954142078e-1 5.139058245994e-1 4.512688730688e-2 2.599264326400e-2 4.507911408281e-3 3.637359998859e-2 4.972916553027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997018497409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998528640472e-1 5.795402679155e-1 3.840645482845e-1 6.022453935010e-1 3.841920236946e-1 5.462337635597e-1 2.954542892397e-1 5.144001208596e-1 5.177587075754e-2 6.245397832259e-2 6.026427565128e-2 6.041661233919e-2 5.612448923665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035099639014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039453128615e-1 5.028369556577e-1 4.520162910823e-1 7.769637483484e-1 4.807542697495e-1 5.130757515932e-1 1.782186543753e-1 4.641294634910e-1 5.079992500153e-2 3.500644040469e-2 6.223632748746e-3 2.554264646066e-2 4.558654723983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010256520915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941518133372e-1 5.151658723534e-1 4.667925774889e-1 7.499574773837e-1 4.698118361775e-1 5.022106680786e-1 1.732840876770e-1 4.779348470275e-1 4.827061174059e-2 3.386190468902e-2 5.582854460067e-3 2.645171077371e-2 4.678025972797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987332100321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.729832050570e-1 6.014461789300e-1 3.762617183356e-1 5.772246774076e-1 3.845143688100e-1 5.178249522665e-1 2.991370607252e-1 5.534327353483e-1 5.726145082963e-2 6.493004899622e-2 6.631375134064e-2 6.601735373641e-2 4.998459853741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927569636427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.173759592445e-1 5.871107239652e-1 4.229560951257e-1 5.681388223355e-1 4.100942638442e-1 5.118469462155e-1 2.365762569928e-1 5.409755508459e-1 5.002979064378e-2 3.981977657146e-2 4.743921124181e-2 4.888443862916e-2 4.632180077140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019556466182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857626224095e-1 5.130741467998e-1 4.579839650610e-1 7.793517715772e-1 4.524321674960e-1 4.976257254875e-1 1.798103672127e-1 4.896284803848e-1 4.816758979509e-2 3.251504403255e-2 4.853448378342e-3 3.029229348012e-2 4.805884406710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988117590689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824048166938e-1 5.166532101211e-1 4.556305192605e-1 7.494982567984e-1 4.360132485695e-1 5.002824360043e-1 1.777661336522e-1 5.059452851382e-1 4.801597921893e-2 3.251364993825e-2 3.315844314379e-3 3.383390792298e-2 4.624430305686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995778434104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854584322500e-1 5.155376821921e-1 4.459496890767e-1 7.589110190645e-1 4.622153344115e-1 4.933205357850e-1 1.774461900203e-1 4.936557125867e-1 4.588748576873e-2 3.141727004109e-2 3.272674312845e-3 3.425060904681e-2 4.845579954769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997138464467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939780926144e-1 5.163715428852e-1 4.418760045748e-1 7.158688056547e-1 4.847059373232e-1 5.108610653451e-1 1.847574332949e-1 4.820832685884e-1 4.603445818343e-2 3.554298837253e-2 6.823493471363e-3 2.885478821876e-2 4.938058594068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994744747550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869692579715e-1 5.846190381773e-1 3.898519833292e-1 5.805763255097e-1 3.886242598628e-1 5.468546328153e-1 3.043831173774e-1 5.261744354208e-1 5.027853445622e-2 6.305832348389e-2 6.321557051973e-2 5.536444235004e-2 5.477482627651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004440045581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009864143605e-1 5.152704164043e-1 4.389661587836e-1 7.322175464937e-1 4.634195119043e-1 5.160785691048e-1 1.717405993762e-1 5.030373120332e-1 4.657356359678e-2 3.284417806920e-2 5.463216307180e-3 2.954592797544e-2 4.829663117201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015588975480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835644865230e-1 5.157747373214e-1 4.523643762159e-1 7.573773529741e-1 4.460794596824e-1 4.878095527338e-1 1.869413716199e-1 5.230557912382e-1 4.533015620054e-2 2.601655299092e-2 4.458407128015e-3 3.529207268150e-2 5.152465817069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975786223887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905475154588e-1 5.917141909952e-1 3.700343614606e-1 5.881301537825e-1 3.804887673053e-1 5.631374277705e-1 2.869824332636e-1 5.213702769940e-1 5.160360126227e-2 6.125532941720e-2 5.986679751447e-2 5.715192938621e-2 5.350343927608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028796351142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997544806015e-1 5.034325238999e-1 4.410137887091e-1 7.671729029741e-1 4.795464698051e-1 5.057668946647e-1 1.919665257151e-1 4.779333207124e-1 4.862103108558e-2 3.377402966681e-2 6.128344546815e-3 2.511407597669e-2 4.857196278433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993728530686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969452911205e-1 5.290266335315e-1 4.472396612955e-1 7.161831720862e-1 4.903576661265e-1 5.049263367435e-1 1.660902729564e-1 4.819078867294e-1 4.442142883499e-2 3.237716181122e-2 1.075525412751e-2 2.570449853866e-2 4.779326678449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986722155366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.402820680742e-1 6.158103497867e-1 3.717995540084e-1 5.608128565672e-1 3.614177243228e-1 5.234781564833e-1 3.360235301365e-1 5.376234215036e-1 5.208903912663e-2 8.284167634687e-2 8.084506711163e-2 7.918642230390e-2 4.451228959424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994094519918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867187934210e-1 5.433260228251e-1 5.266025479516e-1 6.911474240007e-1 4.555332303943e-1 4.517206623781e-1 1.669659151748e-1 5.062434500931e-1 4.677966088953e-2 2.336658692636e-2 1.273893666380e-2 3.775724356416e-2 4.519404563509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990585927787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729584075242e-1 5.212612893775e-1 4.327924260426e-1 7.221574794583e-1 4.328098230246e-1 5.217333396741e-1 1.995413226942e-1 5.172737589801e-1 4.934721388766e-2 3.503725566812e-2 4.622502845552e-3 3.300317613158e-2 4.804793247830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988932131030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755439141574e-1 5.196507123750e-1 4.425898097455e-1 7.471736874611e-1 4.391758794385e-1 5.096440488438e-1 1.799560552451e-1 5.103657649593e-1 4.771573367866e-2 3.174159633359e-2 2.832089403627e-3 3.535458190350e-2 4.718825748451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997771914270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898577681022e-1 5.132454408913e-1 4.458504354223e-1 7.476459651507e-1 4.598218464366e-1 4.972984724867e-1 1.804306914990e-1 4.969956746576e-1 4.559331894415e-2 3.255203968217e-2 4.098655591609e-3 3.511231439944e-2 4.926929100579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990154853480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742739816655e-1 5.222978786166e-1 4.366857807834e-1 7.394929299164e-1 4.495183537876e-1 5.077400763048e-1 1.835480724881e-1 5.103321175405e-1 4.577667488567e-2 3.396515385200e-2 2.680679428787e-3 3.465828245861e-2 4.918487175206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012269636566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878352301225e-1 5.175257001187e-1 4.464003794074e-1 7.464835810075e-1 4.652829828130e-1 5.111577216656e-1 1.802809688077e-1 4.953607496942e-1 4.689938822566e-2 3.269422456545e-2 6.743352122916e-3 2.757186716047e-2 4.803349085532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013246059611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904489401538e-1 5.112074931463e-1 4.413100986862e-1 7.524690666380e-1 4.549967917854e-1 5.107851493847e-1 1.843749600700e-1 5.024599551454e-1 4.815194717942e-2 3.386752262379e-2 4.784178522573e-3 3.010948598110e-2 4.828047029445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009779622744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006004949890e-1 5.107453432246e-1 4.518085286794e-1 7.567590956877e-1 4.511527190717e-1 4.913326517047e-1 1.726127120199e-1 5.145348722221e-1 4.624795356236e-2 2.606210227642e-2 4.644423068429e-3 3.501922881002e-2 4.825949742769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981226046649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.430586794041e-1 6.176648721128e-1 3.692882586039e-1 5.584292350669e-1 3.805437633680e-1 5.456703806844e-1 3.163908047895e-1 5.316791251881e-1 4.808620767111e-2 7.168350216878e-2 7.390982550146e-2 7.003840658359e-2 5.478298550611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932377066039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.415311516957e-1 5.827647475689e-1 4.377966258094e-1 5.945251323449e-1 4.443593242380e-1 5.237149784554e-1 1.986553173826e-1 5.072273820615e-1 4.774824964159e-2 3.912006173536e-2 3.035144760902e-2 3.709784779081e-2 4.748479970624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955499102087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898883999492e-1 5.914562906977e-1 3.763373003801e-1 5.845178892693e-1 3.971802584211e-1 5.494126114534e-1 2.754701743271e-1 5.224870545480e-1 4.931479307193e-2 5.823395585669e-2 5.633821453954e-2 5.194085116713e-2 5.292130840576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955061611607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.789477534407e-1 5.994973526723e-1 3.898042175891e-1 5.599460506270e-1 3.812314141352e-1 5.481264616108e-1 2.888005082662e-1 5.338621691956e-1 4.959203604737e-2 5.669819063880e-2 6.205821419525e-2 5.536964336890e-2 5.112759982001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026478736252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087004851842e-1 5.013863704828e-1 4.758928993160e-1 7.665128438822e-1 4.547862753937e-1 4.699066254746e-1 1.829058609236e-1 5.021842175524e-1 4.654192130193e-2 2.601227477470e-2 7.880880546669e-3 3.462702615880e-2 4.914105526026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994664210678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762999596735e-1 5.197642347671e-1 4.532670718446e-1 7.510418918008e-1 4.489279754672e-1 4.913229588710e-1 1.790638066242e-1 5.069832126736e-1 4.628307628403e-2 3.305083268477e-2 2.393678219595e-3 3.812052850968e-2 4.814498325765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995377949006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772987488867e-1 5.176115605502e-1 4.519535493329e-1 7.537099196346e-1 4.326517315085e-1 5.037422496909e-1 1.806549853403e-1 5.109850663949e-1 4.825309970208e-2 3.449938396255e-2 2.363371922229e-3 3.465857454086e-2 4.699570753880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009456994558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964644747708e-1 5.105000566942e-1 4.549636178875e-1 7.468130962747e-1 4.731289411501e-1 5.039716982262e-1 1.822540239779e-1 4.765288918572e-1 4.922708663905e-2 3.404593933141e-2 6.267984743888e-3 2.952658986955e-2 4.576459313497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014625615221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950219690834e-1 5.094741995084e-1 4.528387014249e-1 7.624725814167e-1 4.777744214064e-1 5.055932993655e-1 1.829419562446e-1 4.685246466836e-1 4.924148224087e-2 3.335338236057e-2 5.583565544110e-3 2.680120797832e-2 4.500420196307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995510123390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075290646529e-1 5.759478306366e-1 3.866311328657e-1 5.969158449017e-1 3.964941753037e-1 5.446483323419e-1 2.897559696699e-1 5.138163143760e-1 5.058613691200e-2 6.292539979990e-2 6.497875016870e-2 5.254625645384e-2 5.273491530754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995682714896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742486776834e-1 5.194362964160e-1 4.524475647471e-1 7.454605772849e-1 4.372124149727e-1 5.111739392138e-1 1.846264211204e-1 5.033370752201e-1 4.919492059323e-2 3.724995221269e-2 2.246951230118e-3 3.365086542941e-2 4.539705877197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000044548882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804232253539e-1 5.167706728780e-1 4.485802661887e-1 7.623744577585e-1 4.454398174009e-1 4.987708038982e-1 1.771422216726e-1 5.065892939183e-1 4.684487176862e-2 3.272262525917e-2 2.620393498577e-3 3.442441952745e-2 4.734147975889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992561060351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762288502913e-1 5.206340860315e-1 4.432596722842e-1 7.541720297393e-1 4.477238861621e-1 5.080623650967e-1 1.726504281417e-1 5.037184529299e-1 4.727413791273e-2 3.548134264771e-2 1.918777256817e-3 3.405314439275e-2 4.738388746386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002002042282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789510434049e-1 5.172555654614e-1 4.481746176385e-1 7.630288266233e-1 4.418526343725e-1 5.061147785517e-1 1.771085270614e-1 5.053048714752e-1 4.821217086503e-2 3.527312871378e-2 1.858010386979e-3 3.203529943355e-2 4.683256829434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987382487627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771327217922e-1 5.224415197533e-1 4.483091317867e-1 7.292004886796e-1 4.370653683423e-1 5.083298547952e-1 1.783320868643e-1 5.176974057259e-1 4.683054448019e-2 3.679726821844e-2 2.602373411294e-3 3.471089215883e-2 4.793283161888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994111217116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781957890296e-1 5.165229586432e-1 4.434761738083e-1 7.701002887994e-1 4.394520222952e-1 5.058385806591e-1 1.741285558268e-1 5.053770326458e-1 4.765598566101e-2 3.220657785932e-2 2.066571434673e-3 3.254249452592e-2 4.654818592795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984825215849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770002614399e-1 5.233376009286e-1 4.435848200460e-1 7.361970544307e-1 4.449085450790e-1 5.143112367757e-1 1.686113586160e-1 5.068546082847e-1 4.798855249718e-2 3.740015840705e-2 2.053098256964e-3 3.628348213809e-2 4.629443894881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031756431654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890258379208e-1 5.041225123913e-1 4.533208936225e-1 8.004800531582e-1 4.443170452921e-1 4.842042745893e-1 1.867724457449e-1 5.065078758265e-1 4.594325983176e-2 2.939333711738e-2 4.753668726213e-3 3.441502872646e-2 4.850019870677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006680872484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972257529697e-1 5.104458150897e-1 4.670141690685e-1 7.463253256633e-1 4.380943964801e-1 4.792052126002e-1 1.819839993302e-1 5.241749293958e-1 4.653923029037e-2 2.612025202325e-2 5.291965185380e-3 3.568577230490e-2 4.857405208264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999555458212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685923003238e-1 5.222840181816e-1 4.370820430364e-1 7.562643772952e-1 4.397736308675e-1 5.137880204821e-1 1.844689494559e-1 5.122630406613e-1 4.759893148012e-2 3.285825434344e-2 1.935411004179e-3 3.441210506254e-2 4.823437601835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988391289649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725786897961e-1 5.233037176384e-1 4.449731558742e-1 7.325548066278e-1 4.447464274087e-1 5.065563979149e-1 1.837602807863e-1 5.098202371811e-1 4.716042660002e-2 3.456838565266e-2 2.696737932844e-3 3.811648412278e-2 4.755554211322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036619204060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860554973566e-1 5.054692364598e-1 4.735446088291e-1 7.919820321628e-1 4.388671407095e-1 4.619018507643e-1 1.935470619903e-1 5.233770448626e-1 4.547005544738e-2 2.526570458067e-2 6.234831000578e-3 3.564306959671e-2 4.926107029955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988688785519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682264390978e-1 5.246461607415e-1 4.408795303359e-1 7.363925584300e-1 4.367112692084e-1 5.154558450263e-1 1.829956965211e-1 5.150692013573e-1 4.821172983927e-2 3.664327866385e-2 2.479376572345e-3 3.351744146133e-2 4.746025826423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991199723491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779536967442e-1 5.200606974209e-1 4.377380515159e-1 7.497001584918e-1 4.431636814374e-1 5.096611113719e-1 1.782144416768e-1 5.115744423561e-1 4.777340791378e-2 3.221261154199e-2 2.447557807395e-3 3.291277408886e-2 4.778709112353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987746972221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703699985691e-1 5.242955501995e-1 4.503994991777e-1 7.432643170076e-1 4.377738336823e-1 4.994758180928e-1 1.769624612441e-1 5.161753395190e-1 4.645737528465e-2 3.208005917329e-2 2.078551856731e-3 4.058949748529e-2 4.782467092943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034710493589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923577613815e-1 5.027646810848e-1 4.623743264149e-1 8.041061611926e-1 4.517682192780e-1 4.751567731015e-1 1.771987067581e-1 5.062706328234e-1 4.619174926966e-2 2.915178693593e-2 5.085890226591e-3 3.429806765440e-2 4.798573746810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991845328497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771878814700e-1 5.190900069543e-1 4.442183059671e-1 7.505524423578e-1 4.425586184141e-1 5.126509423527e-1 1.796656629345e-1 5.041205181929e-1 4.754131427219e-2 3.361550205647e-2 2.825281436130e-3 3.143637183127e-2 4.638248025792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992560393439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786931710975e-1 5.166192485237e-1 4.378827283956e-1 7.653120997265e-1 4.343796085483e-1 5.071126636833e-1 1.771728519194e-1 5.147437622438e-1 4.703571482932e-2 3.149661593225e-2 1.919240401878e-3 3.246998755048e-2 4.772270058694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994120580369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767992906286e-1 5.204889823031e-1 4.455492952529e-1 7.385827046631e-1 4.387493097986e-1 5.129172041904e-1 1.751695084133e-1 5.148089928533e-1 4.827568016592e-2 3.574560683723e-2 1.523368826593e-3 3.807340524618e-2 4.743723118962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017745780704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937200761841e-1 5.088362345084e-1 4.683128802880e-1 7.617811538741e-1 4.470206091386e-1 4.747736771818e-1 1.808893174462e-1 5.197068242944e-1 4.581981001175e-2 2.705810270056e-2 4.943883743481e-3 3.528604584614e-2 4.959716548659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998584673952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720746113238e-1 5.219423796530e-1 4.450494336288e-1 7.449589898898e-1 4.415385393194e-1 5.128624206786e-1 1.841776683149e-1 5.086941963029e-1 4.942978551239e-2 3.552648180970e-2 2.880485243311e-3 3.271222561199e-2 4.673745666334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989191702842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714585593390e-1 5.219612134653e-1 4.304408492969e-1 7.449207610252e-1 4.343717674334e-1 5.171582484434e-1 1.803215682070e-1 5.232330307768e-1 4.700373513265e-2 3.311832421423e-2 1.840389188235e-3 3.449056572809e-2 4.887269059175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991364117451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719289031324e-1 5.225813383427e-1 4.435066647233e-1 7.427528379562e-1 4.357485665228e-1 5.106005256037e-1 1.824819734652e-1 5.157236467347e-1 4.811678760733e-2 3.394000259518e-2 2.466555951276e-3 3.414124122016e-2 4.737507359611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991504190939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751967585939e-1 5.206350139669e-1 4.454530284846e-1 7.445000085806e-1 4.466320592147e-1 5.103323422492e-1 1.832425898340e-1 4.997334977553e-1 4.932399870487e-2 3.572753177899e-2 2.153219072967e-3 3.276489107205e-2 4.580925163113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002412877429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927194608352e-1 5.113641760357e-1 4.432258477849e-1 7.560815793003e-1 4.404125411763e-1 4.956079004959e-1 1.804556387833e-1 5.163794773223e-1 4.680462755214e-2 3.231845110358e-2 4.511292164835e-3 3.375859752579e-2 4.877328734902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992269794957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781225459709e-1 5.206894124994e-1 4.455307870601e-1 7.421518141235e-1 4.451095169734e-1 5.113641933049e-1 1.789241947549e-1 5.044440024994e-1 4.793939860306e-2 3.435615788467e-2 2.934810094028e-3 3.435501276399e-2 4.634794842452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991498171055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778194853247e-1 5.191005164289e-1 4.389095311211e-1 7.531554969231e-1 4.409596880859e-1 5.175019267586e-1 1.747444231007e-1 5.056637516431e-1 4.905427776725e-2 3.437116280565e-2 1.854400885345e-3 3.233593799490e-2 4.602757221600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003542341630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764191600343e-1 5.190736294475e-1 4.466557994151e-1 7.594451816307e-1 4.451430838408e-1 5.035175641065e-1 1.789814906951e-1 5.068299055857e-1 4.719839175093e-2 3.680992406506e-2 2.140101041925e-3 3.370704618765e-2 4.762106382892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996457769333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882371843789e-1 5.144763951640e-1 4.500234281947e-1 7.544546081592e-1 4.570043451953e-1 4.974991976857e-1 1.717798626082e-1 4.976176425172e-1 4.692208901499e-2 3.296408353108e-2 2.838418734510e-3 3.574037778891e-2 4.690013636075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992134204496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820089467147e-1 5.168839202322e-1 4.548198468569e-1 7.584800222457e-1 4.441071567980e-1 4.984788144868e-1 1.749096107536e-1 4.985502183169e-1 4.762875241161e-2 3.355722872922e-2 3.156584401478e-3 3.395907618248e-2 4.559402636611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007126833372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993743466456e-1 5.078093678803e-1 4.377637430895e-1 7.495290442868e-1 4.588882126646e-1 5.127858515617e-1 1.861886485377e-1 4.927759921452e-1 4.762617986321e-2 3.361211899671e-2 5.455651132686e-3 2.807447749728e-2 4.724319907067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973023473569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.783264861631e-1 5.941545278341e-1 3.896721675131e-1 5.666877225771e-1 3.844507577861e-1 5.522111834408e-1 2.977421197502e-1 5.309485775044e-1 5.025213998475e-2 5.838954456271e-2 6.371790518589e-2 5.388308409523e-2 5.258725717200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018627561912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870397720623e-1 5.149590496896e-1 4.781309795381e-1 7.682331627501e-1 4.470823368844e-1 4.703562341911e-1 1.732204987890e-1 5.154052551876e-1 4.648032149491e-2 2.568512319868e-2 4.365056022663e-3 3.898217481252e-2 4.868759729068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012636404885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956642557339e-1 5.094009391244e-1 4.589564911774e-1 7.528524004217e-1 4.455641771946e-1 4.835874047775e-1 1.837955680314e-1 5.179400714079e-1 4.642133176819e-2 2.677622145325e-2 4.866190470666e-3 3.793058889442e-2 4.888076442998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973536067052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.766595594740e-1 5.954387825836e-1 3.773554172944e-1 5.743657548112e-1 3.881508291311e-1 5.528733805681e-1 2.967908019166e-1 5.310203471492e-1 5.010062429881e-2 5.939526152029e-2 6.185165002694e-2 5.521353621774e-2 5.432012205948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013994302724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949446039750e-1 5.088574119974e-1 4.428325303779e-1 7.555962749220e-1 4.639120009610e-1 5.117392587619e-1 1.890096068806e-1 4.861679059772e-1 4.789769272915e-2 3.286423671569e-2 5.830781336044e-3 2.741343895190e-2 4.692855913818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018209884609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974005915770e-1 5.060981068880e-1 4.644092417884e-1 7.643691238875e-1 4.617873481114e-1 4.994550464197e-1 1.854822858347e-1 4.770741482695e-1 4.875766702189e-2 3.369378631237e-2 6.056125723114e-3 2.870535729213e-2 4.492105548323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994974982105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740102150653e-1 5.215103038713e-1 4.418056094455e-1 7.549530415196e-1 4.526056181348e-1 5.055180691635e-1 1.772111224559e-1 5.027818431075e-1 4.659909370533e-2 3.464708199741e-2 2.203197016006e-3 3.286046060038e-2 4.826932602231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993213419531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790812481711e-1 5.181380853573e-1 4.399473474087e-1 7.585958564226e-1 4.518805297554e-1 5.067881764836e-1 1.754465939505e-1 5.001319254520e-1 4.644804355180e-2 3.368797971848e-2 2.770036568080e-3 3.228061762975e-2 4.801697906205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007815888174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966497224708e-1 5.120182407811e-1 4.665873106040e-1 7.549720474969e-1 4.544435286130e-1 5.034879969015e-1 1.734205672815e-1 4.848168746999e-1 4.899856856252e-2 3.403944444044e-2 4.877590266223e-3 2.778314492096e-2 4.572085113497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922614198514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.547848391116e-1 5.673418419538e-1 4.292590542827e-1 6.000341403397e-1 4.139912618701e-1 5.492684322427e-1 2.058484407622e-1 5.040737812598e-1 5.232033399060e-2 3.814929598661e-2 2.144448729128e-2 3.890928541276e-2 4.718900401025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982927214923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063027867951e-1 5.748845979816e-1 3.871707291927e-1 5.887903201345e-1 4.271679246670e-1 5.136206295904e-1 2.909329760310e-1 5.251265217791e-1 5.616636127902e-2 5.473890452495e-2 5.362258749947e-2 5.585089181297e-2 4.855198363506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991534030763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868842042503e-1 5.913314386525e-1 3.927482105186e-1 5.692568591671e-1 3.887440118540e-1 5.117599108613e-1 2.985228040995e-1 5.621663104742e-1 5.440555111293e-2 5.320258011505e-2 6.775495446251e-2 6.651590492538e-2 4.824129026919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014073588517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846675381501e-1 5.134069065700e-1 4.638108061981e-1 7.433251649548e-1 4.458465295194e-1 5.080515645509e-1 1.904660126051e-1 4.985581071015e-1 4.845146696342e-2 3.572689950607e-2 5.431048107115e-3 2.991766449224e-2 4.641387979874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.907454048539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987679298291e-1 5.955559772663e-1 4.121358684157e-1 5.301520922819e-1 3.871167028251e-1 5.509162579700e-1 2.668513457655e-1 5.206055838212e-1 5.206051608647e-2 4.656978949271e-2 3.955774451974e-2 5.581361255222e-2 5.135062771274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973970142068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.642435227627e-1 6.378222481280e-1 3.760225449886e-1 5.668032021064e-1 4.744491666771e-1 5.800281722798e-1 2.181385197729e-1 4.930668437031e-1 4.916615487045e-2 6.301359968493e-2 5.911608273126e-2 4.029457262780e-2 5.180551173539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023301413963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834086117917e-1 5.075704286018e-1 4.446538531715e-1 7.970954846512e-1 4.552872067413e-1 4.770693552721e-1 1.865786830231e-1 5.086906001403e-1 4.426752613334e-2 2.556339940981e-2 4.357828723190e-3 3.710807988335e-2 5.165035642034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988300121631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771341014093e-1 5.206748994060e-1 4.440009948384e-1 7.395572112766e-1 4.420143306292e-1 5.109116439572e-1 1.777557937918e-1 5.081168207645e-1 4.845903956261e-2 3.334807137677e-2 2.019509630504e-3 3.767598740718e-2 4.663171758132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.934243141681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943707929104e-1 5.927201401647e-1 3.959242557452e-1 5.399949900941e-1 4.151968209434e-1 5.529531815744e-1 2.715536322433e-1 5.216495213868e-1 4.681782015951e-2 5.353037650285e-2 5.485729805422e-2 4.469109872998e-2 4.998321317182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999944745585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843796656554e-1 5.916640760139e-1 3.979241651007e-1 5.885520475930e-1 3.871486330526e-1 5.369667373543e-1 3.037567870158e-1 5.110631137388e-1 5.258651299019e-2 6.509434452772e-2 6.663351220006e-2 5.983889137181e-2 5.433625897058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026661333901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047571626090e-1 5.034736288831e-1 4.932875035686e-1 7.799523981870e-1 4.511950857271e-1 4.498469730775e-1 1.766992520070e-1 5.094483535708e-1 4.498920558030e-2 2.420959278168e-2 6.463365034041e-3 3.452356545620e-2 4.781524741863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986022433412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795917197892e-1 5.208530716655e-1 4.455817490165e-1 7.383891304296e-1 4.376459700476e-1 5.060358389037e-1 1.785633337266e-1 5.133693417717e-1 4.729645054584e-2 3.427008434056e-2 2.405993860225e-3 3.428987265943e-2 4.772987665583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954040394209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928521215142e-1 5.931296848284e-1 3.896567434993e-1 5.724920201192e-1 3.910149831303e-1 5.463136501962e-1 2.710502839089e-1 5.327644999436e-1 4.808604574674e-2 5.545766345393e-2 5.855356523960e-2 5.083663501464e-2 5.183249761396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032389568591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006092332780e-1 5.064673084398e-1 4.449861973409e-1 7.783255024413e-1 4.964483855424e-1 5.140391186966e-1 1.751269519164e-1 4.532842842003e-1 4.987676166987e-2 3.156886901864e-2 8.863433182933e-3 2.679818544597e-2 4.599533741763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989945456064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768832420644e-1 5.207141074293e-1 4.520045049425e-1 7.326513510486e-1 4.413082519060e-1 5.095767292303e-1 1.865160982720e-1 5.025835225331e-1 4.892256879609e-2 3.690139536064e-2 2.776645247569e-3 3.322362034564e-2 4.588341888746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991278652582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722269759319e-1 5.194999225233e-1 4.403621010040e-1 7.632351113247e-1 4.390455129419e-1 5.103442167273e-1 1.787336291739e-1 5.033645312402e-1 4.846368563895e-2 3.450514264124e-2 2.445679841689e-3 3.287953147610e-2 4.617261211640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039186131515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116465985611e-1 5.049622459839e-1 4.712555271389e-1 7.752785522008e-1 4.965628898306e-1 4.974658543758e-1 1.658702266087e-1 4.542258663360e-1 4.991189878287e-2 3.088009171877e-2 8.942451408590e-3 2.621305205130e-2 4.597087651790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982274839659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.753999805415e-1 5.952037531913e-1 3.923669581967e-1 5.585845283937e-1 3.759930544037e-1 5.441262002301e-1 3.093133821093e-1 5.357305497293e-1 5.012901731268e-2 6.360324330745e-2 6.501011042932e-2 6.166107345982e-2 5.515298835385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026469906533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997686081394e-1 5.060018859018e-1 4.659557872685e-1 7.735228839499e-1 4.614885803854e-1 4.777625965896e-1 1.770341472166e-1 5.029673544628e-1 4.627488970857e-2 2.649223695160e-2 5.122169315197e-3 3.595254981070e-2 4.812621683304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021816111372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949126505301e-1 5.084522517157e-1 4.587924479627e-1 7.592085605816e-1 4.505561003183e-1 5.053924369210e-1 1.824740235573e-1 4.968275880057e-1 4.785324592025e-2 3.613032703095e-2 4.583383819834e-3 2.924151782141e-2 4.739157718674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010322329700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937464373433e-1 5.083571242966e-1 4.591025962967e-1 7.722130436422e-1 4.499405311978e-1 4.971223297072e-1 1.761249926278e-1 4.906085078975e-1 4.821188651623e-2 3.320170058561e-2 5.496142983406e-3 2.959543392469e-2 4.660160268102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957318163084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951487415397e-1 5.898916895202e-1 4.015896157220e-1 5.548303941288e-1 4.013693476296e-1 5.184021784505e-1 2.784775121887e-1 5.531934062265e-1 5.139757849857e-2 4.481952064590e-2 6.159472521253e-2 5.865741754749e-2 4.794603577339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986681828451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816692082828e-1 5.929646326845e-1 3.828314008523e-1 5.791326078766e-1 4.027664455222e-1 5.116344439860e-1 2.982970373852e-1 5.462491417482e-1 5.702565043223e-2 6.031148472931e-2 6.182035657986e-2 6.228809604210e-2 4.969132232960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007108714271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914448502028e-1 5.116304939826e-1 4.584665974514e-1 7.477076731086e-1 4.527394521323e-1 5.060347134042e-1 1.863663939609e-1 4.900540971015e-1 4.775834329506e-2 3.439237513798e-2 5.532936828528e-3 2.816309620764e-2 4.681769145777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005714352375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908819892625e-1 5.143565302581e-1 4.708564989950e-1 7.381697731643e-1 4.427604659243e-1 4.776577122513e-1 1.855305638053e-1 5.216205776479e-1 4.653012309122e-2 2.589620979277e-2 6.106522697396e-3 3.635261358264e-2 4.899477190235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996991276307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744162596864e-1 5.214884526818e-1 4.456505284381e-1 7.585993953376e-1 4.543634269150e-1 5.013660855448e-1 1.758748364207e-1 4.994262248037e-1 4.683886352508e-2 3.357243846280e-2 2.263390069350e-3 3.494121817599e-2 4.819015624583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993801096444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708442436346e-1 5.231240567200e-1 4.421224088757e-1 7.475085402428e-1 4.521982736002e-1 5.024489137798e-1 1.817098400517e-1 5.081167314482e-1 4.581165642613e-2 3.308149608402e-2 3.076614458537e-3 3.487212477126e-2 4.888619635104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998739643085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843303203969e-1 5.125748711236e-1 4.464473971715e-1 7.721812529576e-1 4.476164027026e-1 4.972658353244e-1 1.768612234163e-1 5.034874739893e-1 4.614275099655e-2 2.725819668853e-2 3.148417521555e-3 3.372495426558e-2 4.770054653086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990902446685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789884909262e-1 5.197944314055e-1 4.459942839768e-1 7.474391083492e-1 4.431750549156e-1 5.111518695861e-1 1.770960775988e-1 5.025021458636e-1 4.883806747703e-2 3.427610978447e-2 2.537535873807e-3 3.301903071652e-2 4.609024021179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992632232157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721949152369e-1 5.226056718033e-1 4.399374872479e-1 7.480964886694e-1 4.395293356644e-1 5.117344569723e-1 1.822706947985e-1 5.112877371679e-1 4.843718263339e-2 3.365430533628e-2 2.635503789102e-3 3.291431892090e-2 4.733413391702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986993558307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716974356563e-1 5.226963530905e-1 4.387273272847e-1 7.423689099918e-1 4.317740636089e-1 5.138408224080e-1 1.782564963885e-1 5.219452121750e-1 4.732707693578e-2 3.373965181865e-2 1.878706238058e-3 3.457570203834e-2 4.816580067264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990776890321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786875692641e-1 5.202911949419e-1 4.482401524345e-1 7.463143077215e-1 4.445548746995e-1 5.065281633120e-1 1.728329795668e-1 5.087048340646e-1 4.710040056655e-2 3.447062743333e-2 2.011011950266e-3 3.340174275616e-2 4.763903160937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012389691824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864210419367e-1 5.115795941761e-1 4.582483154813e-1 7.642650031186e-1 4.435085076656e-1 5.017244807240e-1 1.818033182882e-1 4.983166626003e-1 5.034837482575e-2 3.498344495900e-2 3.177139479443e-3 3.126255188824e-2 4.675125668064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990131624511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743570012140e-1 5.213483085605e-1 4.423336179184e-1 7.481238091097e-1 4.406068533265e-1 5.140815351852e-1 1.784746901015e-1 5.047787555782e-1 4.838240317220e-2 3.675498519506e-2 1.544014119137e-3 3.288533491248e-2 4.646031611819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015459564374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942127124700e-1 5.076731671457e-1 4.624022116985e-1 7.616969109255e-1 4.712018885827e-1 5.007987496350e-1 1.853814562509e-1 4.700567867801e-1 4.831318571036e-2 3.248257377323e-2 6.226393252521e-3 2.918515626373e-2 4.582837188540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990903927550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.286881452856e-1 5.709784196907e-1 4.237369591692e-1 6.221126695815e-1 3.811986971962e-1 4.814165602166e-1 2.623922727857e-1 5.556729815035e-1 5.447373907063e-2 5.336677936646e-2 5.509855427059e-2 5.228947899009e-2 4.947867042355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014089092268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824038938979e-1 5.160846237672e-1 4.338059266127e-1 7.450136365725e-1 4.398017124839e-1 5.250055947309e-1 1.949742097794e-1 5.048344741431e-1 4.999778020544e-2 3.771414612283e-2 5.572501789364e-3 3.141295389963e-2 4.746763826289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925536688847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688566357187e-1 5.600732644021e-1 4.739352586315e-1 5.928422441505e-1 4.140648984200e-1 4.855614008971e-1 1.924118829667e-1 5.438840295502e-1 4.864698739350e-2 2.961752734163e-2 2.580448729948e-2 4.364462004659e-2 4.619345202886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020734027206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.742004384403e-1 5.986257380536e-1 3.855111606394e-1 5.723911514625e-1 3.774866671710e-1 5.153178920766e-1 3.245619477303e-1 5.362473541289e-1 5.579764827186e-2 7.314515590221e-2 7.852184054941e-2 7.566389739079e-2 5.326313538870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025289983095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871855152001e-1 5.243620274607e-1 4.689926263117e-1 7.454103556541e-1 5.206895611547e-1 5.002399419185e-1 1.762867970168e-1 4.442723430212e-1 4.718626845654e-2 3.280471585603e-2 8.518739582351e-3 2.433330845281e-2 4.500778300903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987769424931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721547420226e-1 5.223233084333e-1 4.431886134174e-1 7.495139995237e-1 4.276884262740e-1 5.077941135398e-1 1.775783587683e-1 5.247894164711e-1 4.693138937630e-2 3.054214531123e-2 1.987651129662e-3 3.439633245863e-2 4.888092820471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981514288531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803536140506e-1 5.209978692092e-1 4.350491871700e-1 7.265953273501e-1 4.376276294502e-1 5.142367464402e-1 1.853985278194e-1 5.138878293704e-1 4.686688448356e-2 3.388265433535e-2 4.107590831016e-3 3.464961398713e-2 4.786081403385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991972439747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843213031364e-1 5.163593855177e-1 4.349119200004e-1 7.410999966730e-1 4.400290102195e-1 5.084052575751e-1 1.867303030349e-1 5.135627878062e-1 4.575358431401e-2 3.114632326362e-2 3.762518522602e-3 3.579491149919e-2 5.009513818450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992041373963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749638341048e-1 5.202788336741e-1 4.453884316083e-1 7.439999718625e-1 4.323410421662e-1 5.104588141702e-1 1.835401888455e-1 5.133987952088e-1 4.853762572220e-2 3.395073865656e-2 3.251761797053e-3 3.500639696384e-2 4.692493918262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993479531787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.705461442987e-1 5.204927001503e-1 4.328022902472e-1 7.607228122906e-1 4.330752466090e-1 5.142316711030e-1 1.805551320359e-1 5.183390722741e-1 4.709335468407e-2 3.239761560694e-2 1.808183355903e-3 3.332106026560e-2 4.809424886530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993677342682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722136544216e-1 5.214210667620e-1 4.392477967138e-1 7.494175544484e-1 4.362082170094e-1 5.182493966063e-1 1.801648444809e-1 5.130612528885e-1 4.788226906001e-2 3.348386266506e-2 2.006538152266e-3 3.318224860184e-2 4.713864087215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992900238691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707242601456e-1 5.222480993997e-1 4.330136177750e-1 7.353514994677e-1 4.366094721356e-1 5.199648830075e-1 1.924684014289e-1 5.142780295637e-1 4.842800786213e-2 3.468318253759e-2 3.402321364340e-3 3.481932112248e-2 4.690914288067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014190907296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776623810022e-1 5.186583364815e-1 4.633047815430e-1 7.497714757568e-1 4.344906806445e-1 4.817818142276e-1 1.909668339670e-1 5.297401185820e-1 4.623898274297e-2 2.796751169573e-2 7.284749057424e-3 3.727713683551e-2 4.904610476017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996732448465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851404241972e-1 5.205575684242e-1 4.209145097521e-1 7.322510478677e-1 4.392553584121e-1 5.325175796712e-1 1.872789626648e-1 5.052614395228e-1 4.815509962722e-2 4.038621525214e-2 7.755447883902e-3 3.039079265290e-2 4.686800253693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983040103346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822826184263e-1 5.216714514793e-1 4.354676491185e-1 7.163883996809e-1 4.296072021466e-1 5.167028142889e-1 1.862543143356e-1 5.217619453749e-1 4.757391702331e-2 3.450178325028e-2 5.843365074886e-3 3.709768012610e-2 4.788696301998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999797736619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808576695894e-1 5.211170416104e-1 4.339030873077e-1 7.326172514032e-1 4.256112682177e-1 5.189158184419e-1 1.941462300038e-1 5.189545939089e-1 4.855000887552e-2 3.153243531544e-2 7.163802865824e-3 3.900934128421e-2 4.741918779492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932095754285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.491805860290e-1 5.653855074591e-1 4.077398796589e-1 6.344055730216e-1 4.339382480392e-1 5.436138484970e-1 1.811092637252e-1 5.253823724954e-1 4.757247359039e-2 4.247954270845e-2 1.608823721094e-2 3.564715561709e-2 4.955306623251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007073394508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728739674434e-1 5.158853572003e-1 4.443238021652e-1 7.803120163266e-1 4.342746300563e-1 5.069852052867e-1 1.839159493421e-1 5.072361696970e-1 4.814207993141e-2 3.435368027396e-2 2.405314855913e-3 2.929630788825e-2 4.706891404061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939208599044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.414495605679e-1 5.623429631802e-1 4.152027764885e-1 6.549042098231e-1 4.068289102228e-1 5.244955568492e-1 1.981962420097e-1 5.465354461247e-1 4.801653818280e-2 3.813166485489e-2 1.580865220969e-2 3.873102142157e-2 4.856505710861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963552607749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.341820505773e-1 5.756466621724e-1 4.363986893964e-1 6.517329654057e-1 4.118484249165e-1 5.212664129491e-1 1.944339280564e-1 5.416715494360e-1 4.927993338440e-2 3.630161962116e-2 1.805246565692e-2 4.399593034023e-2 4.874197583610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034749536269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853862200663e-1 5.160456576773e-1 5.020073100483e-1 7.814656587506e-1 4.488458448672e-1 4.558617399972e-1 1.822874290003e-1 5.060021993851e-1 4.660707691439e-2 2.320506549586e-2 8.232384020471e-3 3.159594193609e-2 4.720700810950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007931800898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772463319937e-1 5.155860427334e-1 4.411893118736e-1 7.737783818332e-1 4.388613108333e-1 5.106806823606e-1 1.813993077484e-1 5.059875287439e-1 4.864868729517e-2 3.578981130533e-2 2.181303746810e-3 2.956411493235e-2 4.701898549867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984949699505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785946781275e-1 5.205331854625e-1 4.401173037139e-1 7.432617512604e-1 4.412372826715e-1 5.126556878720e-1 1.713005739597e-1 5.102318093262e-1 4.759800397768e-2 3.317665433911e-2 2.010862544116e-3 3.772113005298e-2 4.651077619688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977138009566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768122973553e-1 5.248088837853e-1 4.341558854821e-1 7.142361309324e-1 4.441713306545e-1 5.176545318910e-1 1.814592364319e-1 5.117848777187e-1 4.847657117645e-2 3.509437839312e-2 3.525091544925e-3 3.795323032617e-2 4.700556387382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997763913337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696259798088e-1 5.203797859961e-1 4.426804197259e-1 7.536844579317e-1 4.315539537667e-1 5.109784705193e-1 1.935501431493e-1 5.113141547356e-1 4.860965943477e-2 3.477071436267e-2 3.165223610329e-3 3.088590984246e-2 4.656504045323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948164380648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.522074725725e-1 5.589510566875e-1 3.983715701329e-1 6.594955570259e-1 4.410495494296e-1 5.444260408329e-1 1.866046314997e-1 5.185036460218e-1 4.687449923214e-2 4.156633700304e-2 1.633800965781e-2 3.412329953979e-2 4.965271101212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944772673287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.391068256930e-1 5.688320261871e-1 4.156981882964e-1 6.442154441539e-1 4.183548411277e-1 5.375530338162e-1 1.918223888281e-1 5.380970123201e-1 4.899663943422e-2 3.707312493470e-2 1.677257041666e-2 3.996215021187e-2 4.828842786643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973946020262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.631280141367e-1 5.427068005746e-1 4.264183046070e-1 6.892316770080e-1 4.168387249244e-1 5.149634492106e-1 1.950920796554e-1 5.439819600217e-1 4.702453669998e-2 3.428408046095e-2 1.263506516837e-2 3.825908751037e-2 4.938224028339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981838576759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704822127888e-1 5.295666981755e-1 4.170116793945e-1 7.088375854382e-1 4.351674597068e-1 5.374680329955e-1 1.959825080720e-1 5.123444231614e-1 4.917191538942e-2 3.958591125858e-2 8.267924063812e-3 3.109418546603e-2 4.685804084860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995939285555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771732777216e-1 5.165926058819e-1 4.318009107835e-1 7.682678465967e-1 4.473389468208e-1 5.093437300811e-1 1.784252679311e-1 5.073043382560e-1 4.669161549973e-2 3.048228208008e-2 2.138207393848e-3 3.273000448903e-2 4.765025201940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983678237636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810257792623e-1 5.259555954053e-1 4.282081020480e-1 7.117572217043e-1 4.249877009335e-1 5.236612221895e-1 1.942482327884e-1 5.187213708316e-1 4.878810801307e-2 3.173707211544e-2 1.039680785636e-2 3.770692401629e-2 4.648410047204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992115665007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826703558654e-1 5.218140370411e-1 4.451787478847e-1 7.249935073306e-1 4.302631059417e-1 5.086821173121e-1 1.865881297457e-1 5.206172175884e-1 4.788259674498e-2 3.224479543494e-2 6.482004811172e-3 3.684353954621e-2 4.785550976029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991853474564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748807646343e-1 5.205552795463e-1 4.374090131470e-1 7.523796409032e-1 4.477515396637e-1 5.077662573015e-1 1.812980486622e-1 5.062308020219e-1 4.621219992324e-2 3.319695545843e-2 2.412545684986e-3 3.350213276001e-2 4.825829485755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015235354795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017160046926e-1 5.793569977104e-1 4.014238972581e-1 6.073484266499e-1 3.872888215324e-1 5.030333172178e-1 2.880466363762e-1 5.520740158074e-1 5.780647709627e-2 5.610055762431e-2 6.627493250886e-2 6.694695718838e-2 4.781831313244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010079588092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974367090399e-1 5.109161829033e-1 4.605700222008e-1 7.518816903679e-1 4.723812497569e-1 5.045131420952e-1 1.766525664104e-1 4.765270108137e-1 4.821329490312e-2 3.257166576640e-2 5.289354985447e-3 2.711717438241e-2 4.600952446632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996834614535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794088665360e-1 5.174105497928e-1 4.450151272047e-1 7.614337695279e-1 4.387848245535e-1 5.066551246881e-1 1.737033041528e-1 5.112438332281e-1 4.739075217275e-2 3.366613589077e-2 1.703834600402e-3 3.236674007312e-2 4.805175211458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999597429200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783524198208e-1 5.170292383408e-1 4.499712749894e-1 7.595275732328e-1 4.409283641918e-1 5.093621124709e-1 1.736618366381e-1 5.045764770114e-1 4.895085487223e-2 3.622898653196e-2 1.796197042998e-3 3.315426939785e-2 4.605782465875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997385101618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.650959177266e-1 5.245148338945e-1 4.437329781477e-1 7.395700273037e-1 4.360814526287e-1 5.187772110089e-1 1.912097352382e-1 5.100420128479e-1 5.002176730245e-2 3.485992839446e-2 3.101006205177e-3 3.329749258945e-2 4.708073832979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010171142139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022011456044e-1 5.069314911661e-1 4.663161380489e-1 7.557890779005e-1 4.543217259882e-1 5.032681552764e-1 1.729163994653e-1 4.874361949845e-1 4.900104554748e-2 3.436462464999e-2 4.685551047829e-3 2.789635727673e-2 4.504323518267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008217999314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860195587167e-1 5.130691986236e-1 4.537561075560e-1 7.748328522503e-1 4.452287127013e-1 5.059457312203e-1 1.693895549816e-1 4.955415156065e-1 4.958557126122e-2 3.582647329393e-2 1.655856143943e-3 3.262886853070e-2 4.473799842815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994538692668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757562031368e-1 5.196066619911e-1 4.438949521385e-1 7.539636743979e-1 4.386140284505e-1 5.085102568391e-1 1.781342329614e-1 5.122213269358e-1 4.785104166352e-2 3.331007519853e-2 2.360011857821e-3 3.278530553070e-2 4.753092156653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014715558655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832759223700e-1 5.194158582336e-1 4.509683960770e-1 7.386214479590e-1 4.718637260533e-1 5.063646179872e-1 1.904708478981e-1 4.899746403975e-1 4.737510476141e-2 3.236585471469e-2 8.055779979724e-3 2.874763829034e-2 4.721572393262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993820644346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755678427356e-1 5.182474081889e-1 4.357651765789e-1 7.483523576211e-1 4.346540105298e-1 5.097801421594e-1 1.843144011258e-1 5.226229584927e-1 4.615244617506e-2 3.078295564221e-2 2.522099977193e-3 3.554739546717e-2 4.951144965182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987380320334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820279580307e-1 5.205410135582e-1 4.437913863718e-1 7.405283566307e-1 4.487636553741e-1 5.079278585654e-1 1.706995240412e-1 5.081775547594e-1 4.728357082360e-2 3.400489921471e-2 2.071595035492e-3 3.369425828038e-2 4.786868964808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997531084924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760144151551e-1 5.186338122554e-1 4.428000037845e-1 7.543901398824e-1 4.370678629248e-1 5.111911130668e-1 1.810386102735e-1 5.128948346488e-1 4.829674078147e-2 3.269967745639e-2 2.125375683678e-3 3.323184717392e-2 4.714665183676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919685217564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958208012080e-1 5.934930568785e-1 4.143835020525e-1 5.445879691467e-1 3.829352061691e-1 5.445592598692e-1 2.625670668331e-1 5.403522413142e-1 4.995671162509e-2 4.501387475882e-2 4.684812089730e-2 5.051688290047e-2 4.865052391064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962642370292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.577411780284e-1 6.116782491382e-1 3.711734197693e-1 5.606607118650e-1 3.887379581484e-1 5.512472842238e-1 2.923691920054e-1 5.410552564517e-1 4.743059772435e-2 6.630487755110e-2 6.320645860839e-2 5.428348799322e-2 5.675369878496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012568076082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992570168161e-1 5.073558886060e-1 4.574901004263e-1 7.695890427239e-1 4.508630234836e-1 4.801594927156e-1 1.718001346648e-1 5.149112030955e-1 4.636046840442e-2 2.696916010074e-2 3.714033477186e-3 3.474230035212e-2 4.935621121533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992206368349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698253461955e-1 5.224729686549e-1 4.426405026178e-1 7.485215404095e-1 4.380593022032e-1 5.125007997895e-1 1.816719542105e-1 5.111878927057e-1 4.909796869670e-2 3.347909306056e-2 2.171291817759e-3 3.345553474149e-2 4.712217324645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005303531083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751933508702e-1 5.185443159558e-1 4.385195036345e-1 7.651449290941e-1 4.446140400966e-1 5.048233265869e-1 1.825621777514e-1 5.130281588929e-1 4.689175621877e-2 2.793197162316e-2 1.874880169755e-3 3.627116809392e-2 4.990395209480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008405938057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927750305732e-1 5.092818982120e-1 4.422204989485e-1 7.719196117695e-1 4.603749463544e-1 5.111096223449e-1 1.728575474286e-1 4.848853971921e-1 4.869276761641e-2 3.294056529788e-2 3.763744473274e-3 3.058566752648e-2 4.699864032012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986119925123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799252995342e-1 5.204660868312e-1 4.429674749672e-1 7.427256469184e-1 4.397116032308e-1 5.111565647250e-1 1.742832062637e-1 5.104719239303e-1 4.811150861681e-2 3.393493272710e-2 2.012554333038e-3 3.376597125229e-2 4.658715179303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996556784455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789472572644e-1 5.188946802273e-1 4.491915937289e-1 7.466732668994e-1 4.481916764126e-1 5.062099467464e-1 1.796040746469e-1 5.055171549369e-1 4.904393375262e-2 3.301334334709e-2 2.912034884145e-3 3.087816553220e-2 4.747965607592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995497823451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.596520609744e-1 6.066616238409e-1 3.810823280722e-1 5.601417506002e-1 3.654765103550e-1 5.558187093465e-1 3.137865002164e-1 5.427824580427e-1 5.433609085185e-2 6.658250401115e-2 7.369888409061e-2 6.448831620033e-2 5.099008684841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997133685705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037263286608e-1 5.097072206105e-1 4.440286591207e-1 7.477734226662e-1 4.663355364075e-1 5.102347633039e-1 1.673395728002e-1 4.876868633083e-1 4.751228998837e-2 3.302039825272e-2 4.547816326060e-3 2.787779954944e-2 4.734301471023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986377114213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764136677254e-1 5.212894423156e-1 4.360870967434e-1 7.457139905685e-1 4.454996198560e-1 5.126628260223e-1 1.763843089434e-1 5.086893763154e-1 4.813281776985e-2 3.170723428187e-2 2.108580288368e-3 3.429749856991e-2 4.739065481318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991000411549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779739764512e-1 5.191285803572e-1 4.495126670149e-1 7.509943846099e-1 4.380765289309e-1 5.039666007444e-1 1.794899733280e-1 5.097045636832e-1 4.771963483967e-2 3.267002104535e-2 2.437693012428e-3 3.266417388505e-2 4.666161364641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019782536796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813904661473e-1 5.159387261711e-1 4.485457173619e-1 7.510540834336e-1 4.650283581561e-1 5.091038604585e-1 1.891536324012e-1 4.918740085989e-1 4.742540758203e-2 3.492682849029e-2 6.564440843214e-3 3.136937348167e-2 4.740763367041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927243967247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051956960712e-1 5.854578240371e-1 3.811337850302e-1 5.703789790752e-1 4.169793545869e-1 5.450493869993e-1 2.570240539381e-1 5.255683589669e-1 4.652898554105e-2 5.498796574397e-2 4.384159811689e-2 4.234227476813e-2 5.275570437230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016768570862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949082685375e-1 5.070976945592e-1 4.570874431628e-1 7.753559290730e-1 4.549295464087e-1 4.778649526796e-1 1.743459460753e-1 5.119942216890e-1 4.582947567079e-2 2.876117130285e-2 3.520661340869e-3 3.533682808303e-2 4.973643227912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996527688002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795457627077e-1 5.177952595146e-1 4.458210322484e-1 7.599810721027e-1 4.456056113262e-1 5.053571295456e-1 1.755426648043e-1 5.018576418770e-1 4.777777797302e-2 3.431870918779e-2 2.338179555056e-3 3.402525739215e-2 4.656158976743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995227042152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620856861087e-1 5.247786636647e-1 4.322553179450e-1 7.478278567793e-1 4.316817517402e-1 5.245003470135e-1 1.895644318172e-1 5.185510736788e-1 4.825432221722e-2 3.260803632011e-2 2.129638534838e-3 3.346584338378e-2 4.752407294910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993548007103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752853286219e-1 5.192210519398e-1 4.376696488336e-1 7.538765815445e-1 4.382995820240e-1 5.085501545859e-1 1.815531942961e-1 5.150583278828e-1 4.666504589043e-2 3.234227278302e-2 2.259615267747e-3 3.505198869700e-2 4.771521473598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996453743876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795744192571e-1 5.178679478878e-1 4.544810615947e-1 7.559016334838e-1 4.428550954523e-1 4.969022119396e-1 1.749675914115e-1 5.083952549456e-1 4.681571560898e-2 3.353746343717e-2 2.472492700356e-3 3.540273881552e-2 4.728011734191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015073969184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932096580941e-1 5.098744282333e-1 4.596399337001e-1 7.611674724786e-1 4.461548791630e-1 4.834676904617e-1 1.755189693447e-1 5.222335228748e-1 4.609857669917e-2 2.777376941794e-2 3.879918256841e-3 3.617890748571e-2 4.987624297446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996911740698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708558274174e-1 5.218173869409e-1 4.396632368360e-1 7.465737045358e-1 4.461391098151e-1 5.071518593930e-1 1.849467261310e-1 5.132696915872e-1 4.601494059388e-2 3.344397889340e-2 2.693210173647e-3 3.460992318498e-2 4.973214519594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988460239828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723146807491e-1 5.219591592331e-1 4.430701760214e-1 7.437302179473e-1 4.291895658662e-1 5.106056157362e-1 1.801335032868e-1 5.228438916312e-1 4.748939885786e-2 3.230744916292e-2 2.037826492463e-3 3.489315312311e-2 4.788560172034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997252584959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848537252898e-1 5.147573470715e-1 4.494133314311e-1 7.661755255103e-1 4.457250387501e-1 5.039320597954e-1 1.707618428633e-1 4.995020000526e-1 4.819726361432e-2 3.235212840470e-2 2.141996576717e-3 3.357410505667e-2 4.586622054250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995653599307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851859724177e-1 5.156498559738e-1 4.421706219093e-1 7.607402327272e-1 4.490686007979e-1 5.091622361015e-1 1.693721161341e-1 5.022948491249e-1 4.769192078603e-2 3.315603882103e-2 1.954898337151e-3 3.232541550614e-2 4.688084067058e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966196385583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175773769385e0 4.221946087198e-1 1.130220839264e0 1.131622738512e0 1.847513188219e0 1.678086714041e-1 9.323499550109e-2 -5.412694093632e-2 6.234970823793e-3 1.789908755177e-2 1.350878111499e-2 1.051630991283e-2 3.795366110822e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.092110283460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.411832963318e0 2.939926541638e-1 1.732399373594e0 1.151586073276e0 1.476909316233e0 -4.793255571143e-2 2.835158992016e-2 6.971187808975e-3 3.033442716857e-3 9.178282042927e-3 9.380925913519e-3 1.258354711192e-2 3.823483071121e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.036950329974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.314150775896e0 3.472384086566e-1 1.696852567709e0 1.149569219404e0 1.415924461480e0 -3.803395744180e-2 5.733722757272e-2 5.175090577993e-2 3.515380206496e-3 1.098128430283e-2 1.027674381029e-2 1.334485564748e-2 4.042456949735e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.088660842972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.365550682432e0 3.104332362659e-1 1.360017194213e0 1.222948583562e0 1.808048670803e0 1.366070241283e-2 4.077411240136e-2 -7.300723266940e-2 4.472023127181e-3 1.426302307021e-2 9.798989953973e-3 8.956752059904e-3 2.744105339482e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.238983438229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.891611562274e0 3.254369106821e-2 1.611626833582e0 1.294876483443e0 1.716345689209e0 -1.132291843776e-1 -8.023679794874e-2 -1.289806864393e-1 1.042786908014e-3 5.230254090228e-3 2.864892017873e-3 4.220006352203e-3 1.067908050095e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.249414955338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.913953094784e0 1.718495091098e-2 1.569525341465e0 1.356619827609e0 1.726299688888e0 -1.186511948268e-1 -9.190428305311e-2 -1.359577841529e-1 8.526828479620e-4 4.602353453330e-3 2.081525993021e-3 3.918275933733e-3 8.904754865482e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971290112104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210651455451e0 4.060444341523e-1 1.148470222246e0 1.121971786605e0 1.864968749939e0 1.463087264563e-1 8.341513633762e-2 -5.841573013997e-2 4.855119888240e-3 1.725699835568e-2 1.261828267583e-2 9.579950706204e-3 3.564979429432e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.049577474177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.323529372347e0 3.422846428077e-1 1.735998771759e0 1.111851263800e0 1.444619264875e0 -4.439217236040e-2 5.478162670554e-2 3.946850982318e-2 2.977079464293e-3 1.020230103449e-2 1.069279873066e-2 1.374724815622e-2 3.816767035221e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009891653971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.271340524599e0 3.723952789090e-1 1.230215692407e0 1.112719833315e0 1.865079313965e0 1.188985853918e-1 6.620136749024e-2 -7.119014738439e-2 4.413622526437e-3 1.583140958287e-2 1.198808427793e-2 8.775553789519e-3 3.222535101656e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.074476467883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.466122015593e0 2.755306721440e-1 1.691934386511e0 1.163215748151e0 1.416213336187e0 -2.831085131177e-2 2.357912578407e-2 2.362609314876e-2 3.935158880324e-3 9.414793281645e-3 9.207423876553e-3 1.570499761504e-2 4.303568022150e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004968999555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.259988601422e0 3.784665414758e-1 1.719063762174e0 1.105946250006e0 1.381261999252e0 -2.669275063335e-2 7.132354360180e-2 7.098409705961e-2 3.537053872526e-3 1.079798178644e-2 1.136456940276e-2 1.469271429580e-2 4.234635838850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995972028889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232509397077e0 3.930769117006e-1 1.702850694753e0 1.095984070748e0 1.385986890815e0 -1.732197365000e-2 7.486257702829e-2 8.213376833612e-2 3.647640715394e-3 1.114095290905e-2 1.220050202918e-2 1.451349251178e-2 4.387103915192e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.931916662859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.135734030388e0 4.436931866263e-1 1.652434467076e0 1.114012310515e0 1.280821406225e0 1.573932872873e-2 9.786189374657e-2 1.387169316301e-1 4.919448652878e-3 1.199938312389e-2 1.446424615170e-2 1.593727786000e-2 5.582752136025e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954023381862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174002302427e0 4.251447642042e-1 1.677671125546e0 1.111027795052e0 1.305088320721e0 4.180232686107e-3 9.047450044862e-2 1.161495612165e-1 4.284135812928e-3 1.165812661180e-2 1.361511879845e-2 1.561456694618e-2 5.112831391701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.118193402417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.435092472745e0 2.751363726403e-1 1.777621600349e0 1.151231828331e0 1.513578840011e0 -7.800056482446e-2 3.314241078163e-2 -2.537562864275e-2 2.246804974118e-3 8.558351871922e-3 1.029231782568e-2 1.171520826057e-2 2.953388094718e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.072497034907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.360506809256e0 3.184613131953e-1 1.309488250898e0 1.124528904058e0 1.896419018715e0 6.978963418036e-2 4.719270513311e-2 -9.419157126552e-2 4.203616788057e-3 1.440784146585e-2 1.097819416999e-2 7.899515735256e-3 2.812802577804e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.177519790738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.450415822711e0 2.526527086245e-1 1.649327085879e0 1.218187372426e0 1.760651915099e0 -9.816787556783e-2 2.971297128979e-2 -1.176750788114e-1 2.312129466976e-3 1.032805578439e-2 9.719889606074e-3 8.524361832130e-3 1.530432397757e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.035057469781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.312404718737e0 3.499206705072e-1 1.726959349193e0 1.101232773134e0 1.420202215544e0 -3.419741186657e-2 5.957857247063e-2 5.580191053518e-2 3.511266318551e-3 1.032683503902e-2 1.149362031875e-2 1.365044905238e-2 4.172500797819e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.853657206008e-2" y3="-3.369081591761e-2" z3="5.235526214899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170891047243e0" y3="6.750932467428e-1" z3="1.051217905308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.140916292137e0" y3="2.135654932665e0" z3="-1.319256650263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.129808671534e-2" y3="2.892921800798e0" z3="1.242013659230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.542716030337e0" y3="-3.572296430684e-2" z3="1.941293082752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296357928614e0" y3="6.939848949520e-1" z3="-1.027642342199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.312480081132e0" y3="2.137152316052e0" z3="6.345630115286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535782792034e0" y3="2.851643056655e0" z3="3.120044793473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.982061748841e0" y3="-1.686618054156e-2" z3="1.464345344815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724236814229e0" y3="7.007130497405e-1" z3="2.512382729046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718560610870e0" y3="2.141349392579e0" z3="2.268057212613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931349047107e0" y3="2.850857776923e0" z3="-9.325608010492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391256904478e0" y3="-3.618939699535e-2" z3="-2.323494252651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207819662464e0" y3="6.601994778517e-1" z3="7.654848556360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216724748259e0" y3="2.091241601336e0" z3="-9.141001770212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428783135650e0" y3="2.864289739805e0" z3="1.773790405488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884434589675e0" y3="-1.018232428663e-2" z3="1.598903058327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659269885764e0" y3="7.358211351965e-1" z3="-1.465032303092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659255357365e0" y3="2.155256804582e0" z3="2.853884679798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852447001821e0" y3="2.853104576753e0" z3="3.443929938656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231174479222e1" y3="-1.231101833400e-2" z3="1.524356584268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107871967172e1" y3="7.207480467222e-1" z3="2.790669835083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105958487224e1" y3="2.154335293963e0" z3="3.388096889159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227074444076e1" y3="2.861964947412e0" z3="2.665159746058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471949455241e1" y3="1.136565774679e-2" z3="4.154035111549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351526399127e1" y3="6.891583507027e-1" z3="6.753041894618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349596722136e1" y3="2.177233156841e0" z3="-8.787364629094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473507258297e1" y3="2.907176882076e0" z3="1.514983576941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725397337314e1" y3="-9.390402623381e-3" z3="-1.570859143273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593757189089e1" y3="7.705441442062e-1" z3="-1.113796453073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599146118405e1" y3="2.191102643777e0" z3="2.075347770292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721063163016e1" y3="2.831332561673e0" z3="2.866329263654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970994909226e1" y3="7.948110582796e-3" z3="1.348878759648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846853825315e1" y3="7.362549370345e-1" z3="1.395991295742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841340353827e1" y3="2.128801054502e0" z3="2.074058950743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965484508666e1" y3="2.875661233494e0" z3="-7.170980915458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719404328094e-2" y3="4.251875328699e0" z3="1.254363217197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207555570650e0" y3="4.980255796126e0" z3="1.582283417021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189086524911e0" y3="6.401856254707e0" z3="2.615115082175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.110754902645e-2" y3="7.094568453997e0" z3="2.498806582998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505874412693e0" y3="4.257813009877e0" z3="2.467407575498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283385357961e0" y3="4.962012559036e0" z3="1.402501423367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256299928652e0" y3="6.383459125784e0" z3="1.582380112009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497359561515e0" y3="7.080872815832e0" z3="2.162192343532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957619159392e0" y3="4.284941643206e0" z3="1.953025082280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725955976037e0" y3="4.963860660911e0" z3="3.156424217184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.751635969638e0" y3="6.378075513598e0" z3="3.193523776049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929734616531e0" y3="7.070579473743e0" z3="2.187234805945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390274506118e0" y3="4.264252241284e0" z3="1.584158737933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197645347194e0" y3="4.972560651097e0" z3="1.961019179874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183041232398e0" y3="6.399406189572e0" z3="2.413404892819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393520877165e0" y3="7.091661548639e0" z3="1.661925009036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849337094637e0" y3="4.249996835643e0" z3="2.130817781999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599867653494e0" y3="4.960876941209e0" z3="1.686930473869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610509758884e0" y3="6.377949732738e0" z3="1.810024708831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834910213762e0" y3="7.062114245585e0" z3="1.644821981566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228601548988e1" y3="4.264490289432e0" z3="2.995782809522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107991422723e1" y3="4.970857287985e0" z3="2.629130972487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103298407160e1" y3="6.393366773888e0" z3="2.399773852204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228552522369e1" y3="7.107679732605e0" z3="3.034538493256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477005951240e1" y3="4.302355620237e0" z3="2.068621711402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352714902428e1" y3="4.993913274134e0" z3="1.987550465718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353525954816e1" y3="6.401105959956e0" z3="2.564627341351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476991049285e1" y3="7.097879145531e0" z3="2.782769229511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723960179793e1" y3="4.270587709172e0" z3="1.947176360304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600436606666e1" y3="5.008555057820e0" z3="1.181322742162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596224173038e1" y3="6.425565839792e0" z3="1.189363674890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719863172019e1" y3="7.164146243350e0" z3="-1.096263758983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966543956132e1" y3="4.308419078568e0" z3="1.792157921747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844089734486e1" y3="4.989324032785e0" z3="9.852580468877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847862885387e1" y3="6.420505780539e0" z3="-1.328267870878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967710671808e1" y3="7.113666156869e0" z3="1.735357406040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.127545802396e-2" y3="8.488178313723e0" z3="1.783960114937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189545298195e0" y3="9.208257812191e0" z3="2.668050538254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230739488280e0" y3="1.063828143680e1" z3="2.139095923903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.838256714739e-2" y3="1.137246926636e1" z3="1.545388892587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471242447031e0" y3="8.441189008809e0" z3="3.819414545698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223964183363e0" y3="9.167739673274e0" z3="-1.896220077237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243125025119e0" y3="1.067475453479e1" z3="-1.182101860986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501517371361e0" y3="1.137452595655e1" z3="1.758391763611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.841940320811e0" y3="8.465295322423e0" z3="-1.341473117968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.669956351177e0" y3="9.238917733850e0" z3="9.633534250551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701094838944e0" y3="1.067513175513e1" z3="2.571895855792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922755414869e0" y3="1.137491157730e1" z3="2.173636427677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369829026739e0" y3="8.511800158116e0" z3="-1.125982033157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113648944668e0" y3="9.252818865635e0" z3="-2.726901488146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146089111856e0" y3="1.065641628278e1" z3="1.421687886011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357758037757e0" y3="1.134593696163e1" z3="2.016629346701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812414928098e0" y3="8.502753957040e0" z3="-4.931933491507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.561825959243e0" y3="9.255785525863e0" z3="1.593434777487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607153184955e0" y3="1.062805421982e1" z3="2.209785336265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865640422757e0" y3="1.135166896948e1" z3="2.019398071373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230055747509e1" y3="8.488983292035e0" z3="1.827429432618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106400775049e1" y3="9.219204125034e0" z3="-1.632483887863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109206977680e1" y3="1.064827111478e1" z3="1.222700510738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225469946628e1" y3="1.137937755785e1" z3="9.696450952688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477970664498e1" y3="8.514547747397e0" z3="2.622777945963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352248165639e1" y3="9.191923607425e0" z3="-3.030375282589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352237757321e1" y3="1.068248461090e1" z3="-1.697238754324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479124224112e1" y3="1.138789544356e1" z3="1.214422976716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721727381025e1" y3="8.550317811768e0" z3="2.215476943162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596766987493e1" y3="9.240104274456e0" z3="3.198679963910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595928901629e1" y3="1.068932243165e1" z3="2.754381100705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721455446387e1" y3="1.137247489565e1" z3="1.537753964566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966816783034e1" y3="8.500003397547e0" z3="2.481126664710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843352434535e1" y3="9.248122051809e0" z3="2.393738056081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843200022036e1" y3="1.066515570958e1" z3="1.749374194229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965069420880e1" y3="1.135207445037e1" z3="1.380022810892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.071646495417e-3" y3="1.275943168063e1" z3="1.280856184230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243507848382e0" y3="1.346790223910e1" z3="2.052126433479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236185641724e0" y3="1.486980191037e1" z3="1.796785058192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.855993818258e-3" y3="1.557614761068e1" z3="-2.038728258707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512664819389e0" y3="1.275354054548e1" z3="1.927431637709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261838074523e0" y3="1.342889476229e1" z3="4.037064303414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.309423354983e0" y3="1.493151560452e1" z3="-2.069677268484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506587913387e0" y3="1.564980922196e1" z3="2.688793000331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911937262513e0" y3="1.279817700351e1" z3="1.749199423939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691531749538e0" y3="1.348956479350e1" z3="2.073109720593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702899515365e0" y3="1.491128246572e1" z3="2.760609873099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937340623537e0" y3="1.560377807735e1" z3="2.938056560506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377230092772e0" y3="1.276362216734e1" z3="2.386408586340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170026594657e0" y3="1.347626600460e1" z3="2.176180091509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166011533449e0" y3="1.488670786489e1" z3="2.653563234001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389707524323e0" y3="1.555410906610e1" z3="2.392508612345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836667574446e0" y3="1.275411479372e1" z3="1.782007245944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598054415595e0" y3="1.346212070947e1" z3="2.331914944602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591664678400e0" y3="1.487667867306e1" z3="2.322370496544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819327312475e0" y3="1.559356845732e1" z3="8.970320787885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228594840963e1" y3="1.277811176110e1" z3="1.256799307843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105093920806e1" y3="1.345931474233e1" z3="1.030859966423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107285827696e1" y3="1.489499675032e1" z3="1.793306057924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230063190849e1" y3="1.556627740108e1" z3="2.476761893667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476398613764e1" y3="1.278666936396e1" z3="1.678168748973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351669981236e1" y3="1.347566503669e1" z3="1.863193466366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353645618292e1" y3="1.490429099028e1" z3="2.480086401992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476899916003e1" y3="1.563269316436e1" z3="2.518830769708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721238630442e1" y3="1.281220379442e1" z3="4.412536522088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597242286186e1" y3="1.352086074109e1" z3="1.345659741759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597645978837e1" y3="1.495319145631e1" z3="2.244399473969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720158801671e1" y3="1.564792168322e1" z3="2.337299105908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963513788285e1" y3="1.277968488179e1" z3="1.458333223885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844620882859e1" y3="1.353116797754e1" z3="1.537125589343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843471768774e1" y3="1.491835233842e1" z3="2.690443177104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967023555180e1" y3="1.560768381240e1" z3="2.398121102537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.500943966232e-3" y3="1.702994476315e1" z3="-1.997698233885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242861918167e0" y3="1.775865387816e1" z3="1.048444610076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205169667345e0" y3="1.917076560184e1" z3="8.160761969456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.277650707247e-2" y3="1.984897760236e1" z3="7.398626914338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480035160130e0" y3="1.703824311571e1" z3="1.601235945379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257313606870e0" y3="1.773487184817e1" z3="2.597928883147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280471658992e0" y3="1.913443021237e1" z3="6.172713613358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524038471527e0" y3="1.983458530312e1" z3="1.070703003894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915122029704e0" y3="1.699608907869e1" z3="2.061621514943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709930211330e0" y3="1.769395508198e1" z3="1.367846446692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734505249774e0" y3="1.913656927454e1" z3="5.799770679127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.978802951409e0" y3="1.985417389475e1" z3="3.244668920691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394565230050e0" y3="1.694725729868e1" z3="-1.228537752867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127343427421e0" y3="1.766439483906e1" z3="-2.251374657220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191155636675e0" y3="1.915276073227e1" z3="-3.794607461651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394602918854e0" y3="1.982886328400e1" z3="1.752577960858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845262833429e0" y3="1.700888676556e1" z3="1.043524898375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623745135958e0" y3="1.771561118237e1" z3="3.670604728505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641342105904e0" y3="1.912579847800e1" z3="3.473060356598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863329967763e0" y3="1.984334317339e1" z3="5.351950638252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231417883071e1" y3="1.695039353987e1" z3="-2.245666011062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106350928976e1" y3="1.771745438911e1" z3="1.663796468080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107788765443e1" y3="1.913181774442e1" z3="2.761786177467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230660735083e1" y3="1.986060374412e1" z3="3.349438763282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479037556136e1" y3="1.701475579706e1" z3="1.879622350956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357479302876e1" y3="1.769816809652e1" z3="-1.718880587796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353569846010e1" y3="1.917587863549e1" z3="-4.209394905679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474553583308e1" y3="1.988343565206e1" z3="5.013432995856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563770339e1" y3="1.703778827589e1" z3="1.816952797849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598317331677e1" y3="1.773250196835e1" z3="1.301093374691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599651558927e1" y3="1.916995126502e1" z3="3.821842606507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720551493400e1" y3="1.982691945671e1" z3="-1.818747243409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968266134111e1" y3="1.706611500604e1" z3="1.891416688420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844113939026e1" y3="1.773493262198e1" z3="1.612777281515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842574908924e1" y3="1.914680869316e1" z3="6.173121543297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966170952128e1" y3="1.988490497249e1" z3="7.778373200266e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.017795897385e-2" y3="1.638452300316e1" z3="-1.439349801527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.575568295948e0" y3="1.712772919070e1" z3="-1.367993322416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291252260489e1" y3="1.706747645264e1" z3="-1.341798271644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.641855793366e0" y3="1.436544851874e1" z3="-1.546653782669e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.021053640807e1" y3="1.441681902667e1" z3="-1.643053409303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.691917414122e1" y3="1.402719538655e1" z3="-1.708635462443e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.246528199021e0" y3="1.001088230015e1" z3="-1.425141098882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.765852605105e0" y3="8.919067644386e0" z3="-1.477780772804e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348379704367e1" y3="9.894340982111e0" z3="-1.399468736746e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.841573174800e0" y3="8.778455056905e0" z3="-1.355520101356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044071458839e1" y3="8.904687239763e0" z3="-1.351521887633e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783022902007e1" y3="6.796350863235e0" z3="-1.391946052581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855654303207e0" y3="2.492207479465e0" z3="-1.304871500589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535052932124e0" y3="2.460241394376e0" z3="-1.320485100175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396066081178e1" y3="2.505422604147e0" z3="-1.405921878188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.319715406961e0" y3="1.413926982366e0" z3="-1.373914692017e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.922982835961e0" y3="1.041798539633e0" z3="-1.594709755060e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659784933683e1" y3="4.812384421592e-1" z3="-1.434732340800e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0185,-.0337,.0524;-1.1709,.6751,.1051;-1.1409,2.1357,-.1319;.0713,2.8929,.1242;2.5427,-.0357,.1941;1.2964,.694,-.1028;1.3125,2.1372,.0635;2.5358,2.8516,.312;4.9821,-.0169,.1464;3.7242,.7007,.2512;3.7186,2.1413,.2268;4.9313,2.8509,-.0933;7.3913,-.0362,-.0232;6.2078,.6602,.0765;6.2167,2.0912,-.0914;7.4288,2.8643,.1774;9.8844,-.0102,.1599;8.6593,.7358,-.1465;8.6593,2.1553,.2854;9.8524,2.8531,.3444;12.3117,-.0123,.1524;11.0787,.7207,.2791;11.0596,2.1543,.3388;12.2707,2.862,.2665;14.7195,.0114,.0415;13.5153,.6892,.0675;13.496,2.1772,-.0879;14.7351,2.9072,.1515;17.254,-.0094,-.1571;15.9376,.7705,-.1114;15.9915,2.1911,.2075;17.2106,2.8313,.2866;19.7099,.0079,.1349;18.4685,.7363,.1396;18.4134,2.1288,.2074;19.6548,2.8757,-.0717;.0372,4.2519,.1254;-1.2076,4.9803,.1582;-1.1891,6.4019,.2615;.0311,7.0946,.2499;2.5059,4.2578,.2467;1.2834,4.962,.1403;1.2563,6.3835,.1582;2.4974,7.0809,.2162;4.9576,4.2849,.1953;3.726,4.9639,.3156;3.7516,6.3781,.3194;4.9297,7.0706,.2187;7.3903,4.2643,.1584;6.1976,4.9726,.1961;6.183,6.3994,.2413;7.3935,7.0917,.1662;9.8493,4.25,.2131;8.5999,4.9609,.1687;8.6105,6.3779,.181;9.8349,7.0621,.1645;12.286,4.2645,.2996;11.0799,4.9709,.2629;11.033,6.3934,.24;12.2855,7.1077,.3035;14.7701,4.3024,.2069;13.5271,4.9939,.1988;13.5353,6.4011,.2565;14.7699,7.0979,.2783;17.2396,4.2706,.1947;16.0044,5.0086,.1181;15.9622,6.4256,.1189;17.1986,7.1641,-.1096;19.6654,4.3084,.1792;18.4409,4.9893,.0985;18.4786,6.4205,-.1328;19.6771,7.1137,.1735;-.0213,8.4882,.1784;-1.1895,9.2083,.2668;-1.2307,10.6383,.2139;-.0184,11.3725,.1545;2.4712,8.4412,.0382;1.224,9.1677,-.1896;1.2431,10.6748,-.1182;2.5015,11.3745,.1758;4.8419,8.4653,-.1341;3.67,9.2389,.0963;3.7011,10.6751,.2572;4.9228,11.3749,.2174;7.3698,8.5118,-.1126;6.1136,9.2528,-.2727;6.1461,10.6564,.1422;7.3578,11.3459,.2017;9.8124,8.5028,-.0493;8.5618,9.2558,.1593;8.6072,10.6281,.221;9.8656,11.3517,.2019;12.3006,8.489,.1827;11.064,9.2192,-.1632;11.0921,10.6483,.1223;12.2547,11.3794,.097;14.7797,8.5145,.2623;13.5225,9.1919,-.0303;13.5224,10.6825,-.1697;14.7912,11.3879,.1214;17.2173,8.5503,.2215;15.9677,9.2401,.3199;15.9593,10.6893,.2754;17.2146,11.3725,.1538;19.6682,8.5,.2481;18.4335,9.2481,.2394;18.432,10.6652,.1749;19.6507,11.3521,.138;-.0051,12.7594,.1281;-1.2435,13.4679,.2052;-1.2362,14.8698,.1797;.0059,15.5761,-.2039;2.5127,12.7535,.1927;1.2618,13.4289,.0404;1.3094,14.9315,-.207;2.5066,15.6498,.2689;4.9119,12.7982,.1749;3.6915,13.4896,.2073;3.7029,14.9113,.2761;4.9373,15.6038,.2938;7.3772,12.7636,.2386;6.17,13.4763,.2176;6.166,14.8867,.2654;7.3897,15.5541,.2393;9.8367,12.7541,.1782;8.5981,13.4621,.2332;8.5917,14.8767,.2322;9.8193,15.5936,.0897;12.2859,12.7781,.1257;11.0509,13.4593,.1031;11.0729,14.895,.1793;12.3006,15.5663,.2477;14.764,12.7867,.1678;13.5167,13.4757,.1863;13.5365,14.9043,.248;14.769,15.6327,.2519;17.2124,12.8122,.0441;15.9724,13.5209,.1346;15.9765,14.9532,.2244;17.2016,15.6479,.2337;19.6351,12.7797,.1458;18.4462,13.5312,.1537;18.4347,14.9184,.269;19.6702,15.6077,.2398;.0095,17.0299,-.1998;-1.2429,17.7587,.1048;-1.2052,19.1708,.0816;.0328,19.849,.074;2.48,17.0382,.1601;1.2573,17.7349,.026;1.2805,19.1344,.0617;2.524,19.8346,.1071;4.9151,16.9961,.2062;3.7099,17.694,.1368;3.7345,19.1366,.058;4.9788,19.8542,.0324;7.3946,16.9473,-.1229;6.1273,17.6644,-.2251;6.1912,19.1528,-.0379;7.3946,19.8289,.0175;9.8453,17.0089,.1044;8.6237,17.7156,.0367;8.6413,19.1258,.0347;9.8633,19.8433,.0535;12.3142,16.9504,-.2246;11.0635,17.7175,.0166;11.0779,19.1318,.0276;12.3066,19.8606,.0335;14.7904,17.0148,.188;13.5748,17.6982,-.1719;13.5357,19.1759,-.0421;14.7455,19.8834,.0501;17.2156,17.0378,.1817;15.9832,17.7325,.1301;15.9965,19.17,.0382;17.2055,19.8269,-.0182;19.6827,17.0661,.1891;18.4411,17.7349,.1613;18.4257,19.1468,.0617;19.6617,19.8849,.0778;-.0802,16.3845,-1.4393;6.5756,17.1277,-1.368;12.9125,17.0675,-1.3418;1.6419,14.3654,-1.5467;10.2105,14.4168,-1.6431;16.9192,14.0272,-1.7086;1.2465,10.0109,-1.4251;6.7659,8.9191,-1.4778;13.4838,9.8943,-1.3995;3.8416,8.7785,-1.3555;10.4407,8.9047,-1.3515;17.8302,6.7964,-1.3919;-1.8557,2.4922,-1.3049;5.5351,2.4602,-1.3205;13.9607,2.5054,-1.4059;1.3197,1.4139,-1.3739;8.923,1.0418,-1.5947;16.5978,.4812,-1.4347;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="46">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="-1.853657206008e-2" y3="-3.369081591761e-2" z3="5.235526214899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170891047243e0" y3="6.750932467428e-1" z3="1.051217905308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.140916292137e0" y3="2.135654932665e0" z3="-1.319256650263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.129808671534e-2" y3="2.892921800798e0" z3="1.242013659230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.542716030337e0" y3="-3.572296430684e-2" z3="1.941293082752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296357928614e0" y3="6.939848949520e-1" z3="-1.027642342199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.312480081132e0" y3="2.137152316052e0" z3="6.345630115286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535782792034e0" y3="2.851643056655e0" z3="3.120044793473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.982061748841e0" y3="-1.686618054156e-2" z3="1.464345344815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724236814229e0" y3="7.007130497405e-1" z3="2.512382729046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718560610870e0" y3="2.141349392579e0" z3="2.268057212613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931349047107e0" y3="2.850857776923e0" z3="-9.325608010492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391256904478e0" y3="-3.618939699535e-2" z3="-2.323494252651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207819662464e0" y3="6.601994778517e-1" z3="7.654848556360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216724748259e0" y3="2.091241601336e0" z3="-9.141001770212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428783135650e0" y3="2.864289739805e0" z3="1.773790405488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884434589675e0" y3="-1.018232428663e-2" z3="1.598903058327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659269885764e0" y3="7.358211351965e-1" z3="-1.465032303092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659255357365e0" y3="2.155256804582e0" z3="2.853884679798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852447001821e0" y3="2.853104576753e0" z3="3.443929938656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231174479222e1" y3="-1.231101833400e-2" z3="1.524356584268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107871967172e1" y3="7.207480467222e-1" z3="2.790669835083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105958487224e1" y3="2.154335293963e0" z3="3.388096889159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227074444076e1" y3="2.861964947412e0" z3="2.665159746058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471949455241e1" y3="1.136565774679e-2" z3="4.154035111549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351526399127e1" y3="6.891583507027e-1" z3="6.753041894618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349596722136e1" y3="2.177233156841e0" z3="-8.787364629094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473507258297e1" y3="2.907176882076e0" z3="1.514983576941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725397337314e1" y3="-9.390402623381e-3" z3="-1.570859143273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593757189089e1" y3="7.705441442062e-1" z3="-1.113796453073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599146118405e1" y3="2.191102643777e0" z3="2.075347770292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721063163016e1" y3="2.831332561673e0" z3="2.866329263654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970994909226e1" y3="7.948110582796e-3" z3="1.348878759648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846853825315e1" y3="7.362549370345e-1" z3="1.395991295742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841340353827e1" y3="2.128801054502e0" z3="2.074058950743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965484508666e1" y3="2.875661233494e0" z3="-7.170980915458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719404328094e-2" y3="4.251875328699e0" z3="1.254363217197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207555570650e0" y3="4.980255796126e0" z3="1.582283417021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189086524911e0" y3="6.401856254707e0" z3="2.615115082175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.110754902645e-2" y3="7.094568453997e0" z3="2.498806582998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505874412693e0" y3="4.257813009877e0" z3="2.467407575498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283385357961e0" y3="4.962012559036e0" z3="1.402501423367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256299928652e0" y3="6.383459125784e0" z3="1.582380112009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497359561515e0" y3="7.080872815832e0" z3="2.162192343532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957619159392e0" y3="4.284941643206e0" z3="1.953025082280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725955976037e0" y3="4.963860660911e0" z3="3.156424217184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.751635969638e0" y3="6.378075513598e0" z3="3.193523776049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929734616531e0" y3="7.070579473743e0" z3="2.187234805945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390274506118e0" y3="4.264252241284e0" z3="1.584158737933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197645347194e0" y3="4.972560651097e0" z3="1.961019179874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183041232398e0" y3="6.399406189572e0" z3="2.413404892819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393520877165e0" y3="7.091661548639e0" z3="1.661925009036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849337094637e0" y3="4.249996835643e0" z3="2.130817781999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599867653494e0" y3="4.960876941209e0" z3="1.686930473869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610509758884e0" y3="6.377949732738e0" z3="1.810024708831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834910213762e0" y3="7.062114245585e0" z3="1.644821981566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228601548988e1" y3="4.264490289432e0" z3="2.995782809522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107991422723e1" y3="4.970857287985e0" z3="2.629130972487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103298407160e1" y3="6.393366773888e0" z3="2.399773852204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228552522369e1" y3="7.107679732605e0" z3="3.034538493256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477005951240e1" y3="4.302355620237e0" z3="2.068621711402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352714902428e1" y3="4.993913274134e0" z3="1.987550465718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353525954816e1" y3="6.401105959956e0" z3="2.564627341351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476991049285e1" y3="7.097879145531e0" z3="2.782769229511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723960179793e1" y3="4.270587709172e0" z3="1.947176360304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600436606666e1" y3="5.008555057820e0" z3="1.181322742162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596224173038e1" y3="6.425565839792e0" z3="1.189363674890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719863172019e1" y3="7.164146243350e0" z3="-1.096263758983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966543956132e1" y3="4.308419078568e0" z3="1.792157921747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844089734486e1" y3="4.989324032785e0" z3="9.852580468877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847862885387e1" y3="6.420505780539e0" z3="-1.328267870878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967710671808e1" y3="7.113666156869e0" z3="1.735357406040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.127545802396e-2" y3="8.488178313723e0" z3="1.783960114937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189545298195e0" y3="9.208257812191e0" z3="2.668050538254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230739488280e0" y3="1.063828143680e1" z3="2.139095923903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.838256714739e-2" y3="1.137246926636e1" z3="1.545388892587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471242447031e0" y3="8.441189008809e0" z3="3.819414545698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223964183363e0" y3="9.167739673274e0" z3="-1.896220077237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243125025119e0" y3="1.067475453479e1" z3="-1.182101860986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501517371361e0" y3="1.137452595655e1" z3="1.758391763611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.841940320811e0" y3="8.465295322423e0" z3="-1.341473117968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.669956351177e0" y3="9.238917733850e0" z3="9.633534250551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701094838944e0" y3="1.067513175513e1" z3="2.571895855792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922755414869e0" y3="1.137491157730e1" z3="2.173636427677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369829026739e0" y3="8.511800158116e0" z3="-1.125982033157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113648944668e0" y3="9.252818865635e0" z3="-2.726901488146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146089111856e0" y3="1.065641628278e1" z3="1.421687886011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357758037757e0" y3="1.134593696163e1" z3="2.016629346701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812414928098e0" y3="8.502753957040e0" z3="-4.931933491507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.561825959243e0" y3="9.255785525863e0" z3="1.593434777487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607153184955e0" y3="1.062805421982e1" z3="2.209785336265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865640422757e0" y3="1.135166896948e1" z3="2.019398071373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230055747509e1" y3="8.488983292035e0" z3="1.827429432618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106400775049e1" y3="9.219204125034e0" z3="-1.632483887863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109206977680e1" y3="1.064827111478e1" z3="1.222700510738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225469946628e1" y3="1.137937755785e1" z3="9.696450952688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477970664498e1" y3="8.514547747397e0" z3="2.622777945963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352248165639e1" y3="9.191923607425e0" z3="-3.030375282589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352237757321e1" y3="1.068248461090e1" z3="-1.697238754324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479124224112e1" y3="1.138789544356e1" z3="1.214422976716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721727381025e1" y3="8.550317811768e0" z3="2.215476943162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596766987493e1" y3="9.240104274456e0" z3="3.198679963910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595928901629e1" y3="1.068932243165e1" z3="2.754381100705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721455446387e1" y3="1.137247489565e1" z3="1.537753964566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966816783034e1" y3="8.500003397547e0" z3="2.481126664710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843352434535e1" y3="9.248122051809e0" z3="2.393738056081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843200022036e1" y3="1.066515570958e1" z3="1.749374194229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965069420880e1" y3="1.135207445037e1" z3="1.380022810892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.071646495417e-3" y3="1.275943168063e1" z3="1.280856184230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.243507848382e0" y3="1.346790223910e1" z3="2.052126433479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236185641724e0" y3="1.486980191037e1" z3="1.796785058192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.855993818258e-3" y3="1.557614761068e1" z3="-2.038728258707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512664819389e0" y3="1.275354054548e1" z3="1.927431637709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261838074523e0" y3="1.342889476229e1" z3="4.037064303414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.309423354983e0" y3="1.493151560452e1" z3="-2.069677268484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506587913387e0" y3="1.564980922196e1" z3="2.688793000331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911937262513e0" y3="1.279817700351e1" z3="1.749199423939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691531749538e0" y3="1.348956479350e1" z3="2.073109720593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702899515365e0" y3="1.491128246572e1" z3="2.760609873099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937340623537e0" y3="1.560377807735e1" z3="2.938056560506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377230092772e0" y3="1.276362216734e1" z3="2.386408586340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170026594657e0" y3="1.347626600460e1" z3="2.176180091509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166011533449e0" y3="1.488670786489e1" z3="2.653563234001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389707524323e0" y3="1.555410906610e1" z3="2.392508612345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836667574446e0" y3="1.275411479372e1" z3="1.782007245944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598054415595e0" y3="1.346212070947e1" z3="2.331914944602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591664678400e0" y3="1.487667867306e1" z3="2.322370496544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819327312475e0" y3="1.559356845732e1" z3="8.970320787885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228594840963e1" y3="1.277811176110e1" z3="1.256799307843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105093920806e1" y3="1.345931474233e1" z3="1.030859966423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107285827696e1" y3="1.489499675032e1" z3="1.793306057924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230063190849e1" y3="1.556627740108e1" z3="2.476761893667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476398613764e1" y3="1.278666936396e1" z3="1.678168748973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351669981236e1" y3="1.347566503669e1" z3="1.863193466366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353645618292e1" y3="1.490429099028e1" z3="2.480086401992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476899916003e1" y3="1.563269316436e1" z3="2.518830769708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721238630442e1" y3="1.281220379442e1" z3="4.412536522088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597242286186e1" y3="1.352086074109e1" z3="1.345659741759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597645978837e1" y3="1.495319145631e1" z3="2.244399473969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720158801671e1" y3="1.564792168322e1" z3="2.337299105908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963513788285e1" y3="1.277968488179e1" z3="1.458333223885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844620882859e1" y3="1.353116797754e1" z3="1.537125589343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843471768774e1" y3="1.491835233842e1" z3="2.690443177104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967023555180e1" y3="1.560768381240e1" z3="2.398121102537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.500943966232e-3" y3="1.702994476315e1" z3="-1.997698233885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242861918167e0" y3="1.775865387816e1" z3="1.048444610076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205169667345e0" y3="1.917076560184e1" z3="8.160761969456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.277650707247e-2" y3="1.984897760236e1" z3="7.398626914338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480035160130e0" y3="1.703824311571e1" z3="1.601235945379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257313606870e0" y3="1.773487184817e1" z3="2.597928883147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280471658992e0" y3="1.913443021237e1" z3="6.172713613358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524038471527e0" y3="1.983458530312e1" z3="1.070703003894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915122029704e0" y3="1.699608907869e1" z3="2.061621514943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709930211330e0" y3="1.769395508198e1" z3="1.367846446692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734505249774e0" y3="1.913656927454e1" z3="5.799770679127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.978802951409e0" y3="1.985417389475e1" z3="3.244668920691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394565230050e0" y3="1.694725729868e1" z3="-1.228537752867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127343427421e0" y3="1.766439483906e1" z3="-2.251374657220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191155636675e0" y3="1.915276073227e1" z3="-3.794607461651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394602918854e0" y3="1.982886328400e1" z3="1.752577960858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845262833429e0" y3="1.700888676556e1" z3="1.043524898375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623745135958e0" y3="1.771561118237e1" z3="3.670604728505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641342105904e0" y3="1.912579847800e1" z3="3.473060356598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863329967763e0" y3="1.984334317339e1" z3="5.351950638252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231417883071e1" y3="1.695039353987e1" z3="-2.245666011062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106350928976e1" y3="1.771745438911e1" z3="1.663796468080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107788765443e1" y3="1.913181774442e1" z3="2.761786177467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230660735083e1" y3="1.986060374412e1" z3="3.349438763282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479037556136e1" y3="1.701475579706e1" z3="1.879622350956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357479302876e1" y3="1.769816809652e1" z3="-1.718880587796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353569846010e1" y3="1.917587863549e1" z3="-4.209394905679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474553583308e1" y3="1.988343565206e1" z3="5.013432995856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563770339e1" y3="1.703778827589e1" z3="1.816952797849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598317331677e1" y3="1.773250196835e1" z3="1.301093374691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599651558927e1" y3="1.916995126502e1" z3="3.821842606507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720551493400e1" y3="1.982691945671e1" z3="-1.818747243409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968266134111e1" y3="1.706611500604e1" z3="1.891416688420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844113939026e1" y3="1.773493262198e1" z3="1.612777281515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842574908924e1" y3="1.914680869316e1" z3="6.173121543297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966170952128e1" y3="1.988490497249e1" z3="7.778373200266e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.017795897385e-2" y3="1.638452300316e1" z3="-1.439349801527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.575568295948e0" y3="1.712772919070e1" z3="-1.367993322416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291252260489e1" y3="1.706747645264e1" z3="-1.341798271644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.641855793366e0" y3="1.436544851874e1" z3="-1.546653782669e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.021053640807e1" y3="1.441681902667e1" z3="-1.643053409303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.691917414122e1" y3="1.402719538655e1" z3="-1.708635462443e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.246528199021e0" y3="1.001088230015e1" z3="-1.425141098882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.765852605105e0" y3="8.919067644386e0" z3="-1.477780772804e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348379704367e1" y3="9.894340982111e0" z3="-1.399468736746e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.841573174800e0" y3="8.778455056905e0" z3="-1.355520101356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044071458839e1" y3="8.904687239763e0" z3="-1.351521887633e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783022902007e1" y3="6.796350863235e0" z3="-1.391946052581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855654303207e0" y3="2.492207479465e0" z3="-1.304871500589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535052932124e0" y3="2.460241394376e0" z3="-1.320485100175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396066081178e1" y3="2.505422604147e0" z3="-1.405921878188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.319715406961e0" y3="1.413926982366e0" z3="-1.373914692017e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.922982835961e0" y3="1.041798539633e0" z3="-1.594709755060e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659784933683e1" y3="4.812384421592e-1" z3="-1.434732340800e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0185,-.0337,.0524;-1.1709,.6751,.1051;-1.1409,2.1357,-.1319;.0713,2.8929,.1242;2.5427,-.0357,.1941;1.2964,.694,-.1028;1.3125,2.1372,.0635;2.5358,2.8516,.312;4.9821,-.0169,.1464;3.7242,.7007,.2512;3.7186,2.1413,.2268;4.9313,2.8509,-.0933;7.3913,-.0362,-.0232;6.2078,.6602,.0765;6.2167,2.0912,-.0914;7.4288,2.8643,.1774;9.8844,-.0102,.1599;8.6593,.7358,-.1465;8.6593,2.1553,.2854;9.8524,2.8531,.3444;12.3117,-.0123,.1524;11.0787,.7207,.2791;11.0596,2.1543,.3388;12.2707,2.862,.2665;14.7195,.0114,.0415;13.5153,.6892,.0675;13.496,2.1772,-.0879;14.7351,2.9072,.1515;17.254,-.0094,-.1571;15.9376,.7705,-.1114;15.9915,2.1911,.2075;17.2106,2.8313,.2866;19.7099,.0079,.1349;18.4685,.7363,.1396;18.4134,2.1288,.2074;19.6548,2.8757,-.0717;.0372,4.2519,.1254;-1.2076,4.9803,.1582;-1.1891,6.4019,.2615;.0311,7.0946,.2499;2.5059,4.2578,.2467;1.2834,4.962,.1403;1.2563,6.3835,.1582;2.4974,7.0809,.2162;4.9576,4.2849,.1953;3.726,4.9639,.3156;3.7516,6.3781,.3194;4.9297,7.0706,.2187;7.3903,4.2643,.1584;6.1976,4.9726,.1961;6.183,6.3994,.2413;7.3935,7.0917,.1662;9.8493,4.25,.2131;8.5999,4.9609,.1687;8.6105,6.3779,.181;9.8349,7.0621,.1645;12.286,4.2645,.2996;11.0799,4.9709,.2629;11.033,6.3934,.24;12.2855,7.1077,.3035;14.7701,4.3024,.2069;13.5271,4.9939,.1988;13.5353,6.4011,.2565;14.7699,7.0979,.2783;17.2396,4.2706,.1947;16.0044,5.0086,.1181;15.9622,6.4256,.1189;17.1986,7.1641,-.1096;19.6654,4.3084,.1792;18.4409,4.9893,.0985;18.4786,6.4205,-.1328;19.6771,7.1137,.1735;-.0213,8.4882,.1784;-1.1895,9.2083,.2668;-1.2307,10.6383,.2139;-.0184,11.3725,.1545;2.4712,8.4412,.0382;1.224,9.1677,-.1896;1.2431,10.6748,-.1182;2.5015,11.3745,.1758;4.8419,8.4653,-.1341;3.67,9.2389,.0963;3.7011,10.6751,.2572;4.9228,11.3749,.2174;7.3698,8.5118,-.1126;6.1136,9.2528,-.2727;6.1461,10.6564,.1422;7.3578,11.3459,.2017;9.8124,8.5028,-.0493;8.5618,9.2558,.1593;8.6072,10.6281,.221;9.8656,11.3517,.2019;12.3006,8.489,.1827;11.064,9.2192,-.1632;11.0921,10.6483,.1223;12.2547,11.3794,.097;14.7797,8.5145,.2623;13.5225,9.1919,-.0303;13.5224,10.6825,-.1697;14.7912,11.3879,.1214;17.2173,8.5503,.2215;15.9677,9.2401,.3199;15.9593,10.6893,.2754;17.2146,11.3725,.1538;19.6682,8.5,.2481;18.4335,9.2481,.2394;18.432,10.6652,.1749;19.6507,11.3521,.138;-.0051,12.7594,.1281;-1.2435,13.4679,.2052;-1.2362,14.8698,.1797;.0059,15.5761,-.2039;2.5127,12.7535,.1927;1.2618,13.4289,.0404;1.3094,14.9315,-.207;2.5066,15.6498,.2689;4.9119,12.7982,.1749;3.6915,13.4896,.2073;3.7029,14.9113,.2761;4.9373,15.6038,.2938;7.3772,12.7636,.2386;6.17,13.4763,.2176;6.166,14.8867,.2654;7.3897,15.5541,.2393;9.8367,12.7541,.1782;8.5981,13.4621,.2332;8.5917,14.8767,.2322;9.8193,15.5936,.0897;12.2859,12.7781,.1257;11.0509,13.4593,.1031;11.0729,14.895,.1793;12.3006,15.5663,.2477;14.764,12.7867,.1678;13.5167,13.4757,.1863;13.5365,14.9043,.248;14.769,15.6327,.2519;17.2124,12.8122,.0441;15.9724,13.5209,.1346;15.9765,14.9532,.2244;17.2016,15.6479,.2337;19.6351,12.7797,.1458;18.4462,13.5312,.1537;18.4347,14.9184,.269;19.6702,15.6077,.2398;.0095,17.0299,-.1998;-1.2429,17.7587,.1048;-1.2052,19.1708,.0816;.0328,19.849,.074;2.48,17.0382,.1601;1.2573,17.7349,.026;1.2805,19.1344,.0617;2.524,19.8346,.1071;4.9151,16.9961,.2062;3.7099,17.694,.1368;3.7345,19.1366,.058;4.9788,19.8542,.0324;7.3946,16.9473,-.1229;6.1273,17.6644,-.2251;6.1912,19.1528,-.0379;7.3946,19.8289,.0175;9.8453,17.0089,.1044;8.6237,17.7156,.0367;8.6413,19.1258,.0347;9.8633,19.8433,.0535;12.3142,16.9504,-.2246;11.0635,17.7175,.0166;11.0779,19.1318,.0276;12.3066,19.8606,.0335;14.7904,17.0148,.188;13.5748,17.6982,-.1719;13.5357,19.1759,-.0421;14.7455,19.8834,.0501;17.2156,17.0378,.1817;15.9832,17.7325,.1301;15.9965,19.17,.0382;17.2055,19.8269,-.0182;19.6827,17.0661,.1891;18.4411,17.7349,.1613;18.4257,19.1468,.0617;19.6617,19.8849,.0778;-.0802,16.3845,-1.4393;6.5756,17.1277,-1.368;12.9125,17.0675,-1.3418;1.6419,14.3654,-1.5467;10.2105,14.4168,-1.6431;16.9192,14.0272,-1.7086;1.2465,10.0109,-1.4251;6.7659,8.9191,-1.4778;13.4838,9.8943,-1.3995;3.8416,8.7785,-1.3555;10.4407,8.9047,-1.3515;17.8302,6.7964,-1.3919;-1.8557,2.4922,-1.3049;5.5351,2.4602,-1.3205;13.9607,2.5054,-1.4059;1.3197,1.4139,-1.3739;8.923,1.0418,-1.5947;16.5978,.4812,-1.4347;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.3358008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.4289813</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1546965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36028.8691599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.5995945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6862094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2741522</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4125171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9786503</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.6756323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2368685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3883235</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6530001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.1489551</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1533801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.2679799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2484967</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1640515</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.1249810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.1572088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2690751</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.3536309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.9113712</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1619472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0246321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.0002356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2093093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9889622</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.6393362</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1996062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9706005</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2203253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9606265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9340180</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2245715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9369158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.1521794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2009620</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9358102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0903489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2115184</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9244488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9339182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1822432</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9205107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0694260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2087083</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9204001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0167787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2059498</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9240038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0317874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1990523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9267237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0754421</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2087781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9269327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0707516</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2046950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9256157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0103387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2121613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9091732</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.8417567</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2053874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9167856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.8890027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2089206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9141336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.8849498</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2075518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9141945</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9688870</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2092156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9140459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9476555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2080182</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9150647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9782559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2093023</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9147324</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9765158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2094166</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9145873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9733183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2088551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9145396</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9722242</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2091711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9143332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9696607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2089837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9146760</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9705559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2090186</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9145347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9697393</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2090548</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9144943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9697753</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2089930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9146044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9708095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2090175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9146238</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9716763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2090358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9145932</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9716202</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2090024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9146014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9720606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2090378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9146154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.9721635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2090328</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.914594</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.412109881452e0 -1.651496955872e-1 3.602849987692e-1 -1.355766610203e0 1.341812931983e0 -7.779210362659e-2 -9.291323632334e-2 -7.530103068810e-1 6.039173964278e-1 -1.742266216890e-1 -1.558111390134e0 -1.500941447835e-1 -4.870773812400e-1 6.394095722536e-1 -4.027215112476e-1 -1.140426197255e0 -1.143157123587e0 -3.459447679669e-1 -8.782268571531e-1 9.324055445359e-1 -9.934812992560e-1 5.007004193857e-2 -3.250562918394e-1 -3.925055134907e-1 -9.454568117551e-1 7.346100191550e-1 8.910596174055e-2 1.045744078798e0 -6.137876076317e-2 -5.319149756981e-1 -3.625794552121e-1 -1.149712214930e0 1.947873565139e-1 -2.078210396765e-1 5.660829952016e-1 7.891082536349e-1 6.883291028190e-1 7.028845727177e-1 6.489120699149e-1 -2.972892650843e-1 -4.199542150295e-1 1.929699297365e-1 7.584023004069e-1 8.468499025580e-1 -3.491650365813e-1 8.478845735989e-1 -1.354784580379e0 -3.925596038382e-2 3.451973837603e-1 3.032946954564e-1 -3.732807859351e-2 
2.642152968369e-1 7.177208852911e-2 -2.042132928215e0 -2.929684549097e0 -2.301451083017e-1 -7.674827699288e-1 4.987578809564e-1 6.684147502836e-1 -3.962416206084e-2 -9.445322150169e-1 1.034574005471e0 2.277497801557e-1 -8.008249729881e-2 -1.290183271973e0 -3.716289233291e-1 1.493584650329e0 -3.379902168012e-1 7.271625602934e-2 -1.077209189776e0 1.168083299353e-1 1.648236306085e-1 -4.070093442310e-1 4.695893484749e-1 1.112932838652e-1 1.768939004099e-1 7.016750158804e-1 6.654951746770e-1 1.324100138780e-1 -1.332040533761e0 -5.570374733130e-1 1.634386059234e0 -1.698755640423e0 -9.219307894684e-1 -1.278578244047e0 1.516198965196e0 -9.105319423778e-1 1.640667522720e0 -3.938290988412e-1 -1.201147962875e0 -1.156260387376e0 -4.660492165753e-1 3.822572060798e-2 -8.376168882840e-1 1.388619138167e0 -3.316861466365e-1 -1.140220872865e0 1.140627966761e0 -1.509942662537e-1 3.619984739025e-1 3.243154746679e-1 -1.726578594209e-1 1.614739345553e0 -1.307399556102e0 -1.429933259373e-1 -8.640540506651e-1 -3.261493192758e-1 
7.960326725188e-1 -1.229026425560e-2 8.180866469205e-1 2.149721857513e-1 -3.219005311543e-1 -2.985513139171e-1 2.110210301423e-1 -1.397651596671e0 -2.224282625967e-1 -2.426803938106e-1 -5.749014513055e-1 6.276519442727e-2 -1.901362112803e-1 -1.846052854997e-1 4.280248651021e-1 1.957278001537e-1 -3.133111145495e-1 9.998458850683e-1 4.476874980014e-1 1.055028893765e0 -1.124419853670e0 2.753298990325e-1 -4.653352131125e-1 -7.872296356763e-1 1.088694102179e-1 2.452830369231e-1 2.105161574328e-1 5.555138165150e-2 1.028355112669e0 -3.598642227840e-2 2.203196044464e-2 -1.426616681460e0 -2.637139220807e-1 -2.608554533117e-2 9.492922925418e-1 -1.685351674089e-2 -2.060891714324e-1 1.003581621338e0 -9.022550173436e-1 8.059661096292e-2 -2.498726583283e0 4.738609764548e-1 2.618435123209e-1 -3.495852758447e-1 -1.764816217295e-1 -2.263654296434e-1 -1.828242910401e-2 -2.663414692952e-1 -4.425175227061e-1 -4.473536990070e-1 1.092390192621e0 6.613521161222e-1 1.652241512763e0 7.420438922479e-2 3.834194454959e-1 
-6.731317760263e-1 -1.650787718097e-1 -6.121384397512e-2 -7.639826225716e-2 6.307989406190e-1 -1.651648933718e-1 4.701706720587e-1 2.495506649330e-1 -5.010021915757e-1 -1.168761696877e0 -4.924028844642e-2 1.458007547517e-1 1.137218423729e0 -4.220233563123e-1 1.855314818454e-1 2.088576374130e-1 6.464545005392e-1 -4.245822342815e-1 -5.469960927205e-1 2.052378007707e0 -1.119759033673e-1 6.080493112369e-1 5.735461805956e-2 6.592166283658e-1 -5.457433711260e-1 -5.690161207162e-1 3.888265853635e-1 -8.248512879816e-1 6.990950808065e-1 -1.622405802193e-1 -2.507641625105e-1 9.301174940913e-1 -3.975676012501e-1 -5.084767184088e-1 -3.333251709757e-1 5.778213286678e-1 1.263354726282e0 -1.515788582110e0 2.017158073836e-1 -1.080672114546e0 -7.523943266974e-1 -4.254422625183e-1 1.020006154733e0 2.033457564316e-1 -4.760744633081e-1 -2.406797631806e-1 -9.561713861934e-1 7.913831357886e-1 -6.714425091303e-1 -1.284240620124e0 -6.037250479826e-1 2.224275163060e0 1.125525520468e-1 4.249116773223e-1 1.683515931909e0 
1.937379544588e-2 -5.477755446774e-1 -2.056382279073e0 3.818736238776e-1 -1.962180600902e-1 9.509638247614e-2 4.671016598938e-1 -2.652260485939e-1 7.270264640781e-3 -2.939627971123e-1 -2.027135619100e-1 -7.687723398562e-1 9.160041234503e-1 1.608239284029e0 -6.705548535823e-2 8.618321915172e-1 -6.924151306488e-2 2.079806910468e-1 -4.250940932651e-1 -1.546873709253e-1 4.725403228221e-2 -8.802489189396e-1 2.112719521546e-1 9.465190163680e-1 4.199799983874e-1 -7.296258162985e-1 -1.110587390027e0 5.826881716515e-1 -6.817106549205e-1 -1.790321196043e-1 1.389836003312e-1 -1.796451361635e-1 -4.871707274249e-2 -1.273611481554e-1 4.728224963766e-2 9.141723206652e-3 -1.493097660310e-1 -4.125951702032e-1 -1.113387508684e0 -1.708724468270e-1 3.901999619221e-1 -2.510419845113e-1 6.645818805783e-1 -3.768005006644e-1 1.393417573217e-1 -4.578254082485e-1 2.167405850588e-2 -1.398874891108e0 -1.679633258008e-1 -1.392295664982e-1 1.428277607592e0 -8.541122537740e-2 -1.102223854377e-1 3.164024209151e-3 2.742669235443e-1 
-2.964905533466e-1 -9.006320169785e-1 -1.170919956947e-1 1.395398932770e-1 -8.214818525633e-1 -6.336595046866e-1 -3.245410081172e-1 2.335767145311e0 8.983245056429e-1 1.813192581601e0 -6.522251151074e-1 9.435889474526e-1 7.244387578462e-2 1.025302759436e0 -7.727014891781e-1 -2.253260128233e-1 -5.242783108125e-1 2.800846847474e-1 -2.299588871191e-1 9.062143153720e-1 2.542916387682e-1 -4.979730010134e-1 8.856382614693e-2 -3.742558477027e-2 7.161697554672e-2 -1.707899621395e0 3.034181121472e-2 -2.208146291207e-1 -3.138463966273e-1 1.686527944623e0 2.072744662717e-1 6.732011355188e-1 3.718171793783e-1 -3.512693416406e-1 1.845082238256e0 -1.189279824563e0 -6.580633768322e-1 -5.352405324911e-1 6.204219193042e-1 3.075425171429e-2 2.821416081597e-1 1.114497299690e0 -1.829694663943e-2 -4.364464030708e-3 -7.194738166293e-1 -1.387780869550e-1 -6.516321042998e-1 -3.206799363516e-1 2.575473397689e-1 8.386959007083e-1 4.225989735271e-1 3.521190140944e-1 -7.311344638243e-2 -1.781525861951e-1 -4.478419047903e-2 
6.176972897810e-1 5.500197633739e-1 -2.320662234756e-1 2.749279319749e-1 5.561086690299e-1 -5.366830573056e-1 -1.091827563247e0 5.437516249803e-3 -2.906084616644e-1 -1.116780034124e0 4.719498332998e-1 4.401789221503e-2 1.941644369581e-1 2.569696832875e0 -1.574598765339e0 1.333380620781e0 -3.099674017547e0 -8.716906700136e-1 -4.589266240138e-1 -7.644503408591e-1 -7.371549390768e-1 8.366494211646e-1 -5.852669516395e-1 6.640503302943e-1 8.648805302107e-1 1.854429178758e-1 3.142110668048e-1 -2.171001679853e-1 5.648158944035e-1 3.660408592801e-1 -3.360165691992e-1 -2.039070778704e-1 -1.061596289694e-1 3.777831898150e-1 2.969971483677e-2 1.802314653821e-1 -1.224280000583e0 4.601638169437e-1 1.851163144133e-1 -8.463881618589e-2 -5.990008037131e-1 9.306700605690e-3 -1.550190911574e-1 3.045069380722e-1 -7.072518315414e-2 -1.940618795626e-1 -8.759946868564e-1 4.143189348634e-1 -1.015598896453e-1 3.789194756393e-3 3.745413345270e-1 1.979251998749e-1 -8.685908177037e-1 2.565745157590e-1 7.052393089077e-1 
-1.187632645938e0 -9.826842087269e-1 -1.673426459030e-1 3.250218716819e-1 2.938557711158e-1 1.791418373190e-1 5.733894096806e-1 4.353419268839e-1 -2.559556213052e-1 -8.110568602879e-1 -7.803308220133e-1 2.201170757785e-1 -1.273231588018e-1 -2.610649613802e-2 -8.218849697382e-1 4.970420178822e-1 -8.489479758626e-2 7.113075010002e-1 3.294694897237e-1 2.122248338983e-3 -8.005174554818e-1 -5.892787661114e-1 -4.948189672521e-2 -6.782299633440e-1 -6.187354087038e-1 4.455294645976e-2 2.881889820166e-1 -1.299948261126e-1 -2.343493165195e-1 5.414285314834e-1 3.547923612102e-1 -8.475198383824e-1 8.653660793954e-1 -7.947932234126e-1 1.575504764288e-1 3.521113838852e-1 -7.108006071199e-1 3.158334648211e-1 5.474737770203e-1 -1.838660755873e-1 4.689026537201e-1 -3.442055787766e-1 -1.319098012826e0 2.002943068529e-1 6.105768859720e-1 9.269457843590e-1 -1.424291777008e-1 2.305134916095e-1 3.526476825735e-1 3.314635842604e-2 -7.223142938001e-1 1.853676316216e0 1.244744052134e0 1.052277342918e0 4.270495849030e-1 
-3.636308350200e-2 -9.955959784015e-1 -5.185873586004e-1 2.345558900956e-1 -1.356175929029e-1 -7.086539126182e-2 -9.416159879674e-2 -4.391021157421e-1 -7.172122405547e-1 3.776498577345e-1 6.588167102531e-1 1.463280394923e0 2.176528282618e-1 -5.706501775529e-1 -8.102763295199e-1 -3.390908125270e-2 -2.907896562611e-2 -5.358978534037e-2 3.049280593075e-1 -6.076644904418e-1 -1.585677874910e-1 1.883738000755e-1 9.147919363463e-1 1.984080311969e0 2.894659404683e-1 6.175915337342e-1 -6.847501306707e-1 1.597915946417e-1 -7.124222572704e-1 -6.732359369918e-1 3.608627465953e-1 5.788959298432e-1 1.232340766888e-1 -5.383652888688e-2 -1.686298350267e0 2.800396432541e0 2.926995830927e0 -7.177167216887e-1 -1.046735619064e0 -2.165717631692e-1 3.652689587412e-1 1.822121180117e-1 -4.436552740686e-1 8.797079699572e-2 9.929012567129e-1 -4.869252038156e-1 3.852645085413e-1 7.656222867264e-1 -2.985316280024e-1 -2.154488497159e-1 -9.027419674300e-1 -2.503195084893e-1 -3.757327453359e-2 1.439925018628e-1 4.595355449047e-1 
-4.358415045274e0 -7.709782248375e-1 6.248584231055e0 -2.195531276349e-1 2.126334148392e-1 -2.076461210001e-2 2.141674497838e-1 -7.755228395734e-1 -4.764031471967e-2 4.434589711893e-1 -9.255092116198e-1 -1.212545368486e-1 -1.424020879321e-1 8.863173196306e-1 -4.984898201944e-1 3.696027455245e-1 1.565747248932e0 1.498890436423e-1 -1.199465467730e-1 -6.094085345002e-1 -5.427247192846e-2 1.264719430207e-1 -8.281538089988e-1 -3.706355681442e-1 -1.263305438807e-1 1.327664219031e-1 3.006177473001e-1 3.164359608945e-1 9.216603099876e-1 3.052830524897e-1 -8.295379913766e-1 -9.489225084047e-1 1.190214955183e-3 7.327167884248e-2 2.862648538681e-1 2.258531354008e-1 -5.673609498800e-1 -1.636417436177e0 2.748724664570e-2 2.135782392756e-1 9.863049676127e-1 -5.970234258499e-2 1.123441981224e0 -1.735470256690e-1 2.538533920569e-1 5.144053692568e-1 -1.514801294608e0 1.726136955526e-1 -3.211921544489e-1 -1.071410764161e0 -1.239348792054e0 2.464545804734e0 -6.005448621067e-1 -3.032194980668e0 3.441624013187e0 1.859940903564e0 
-6.480685190167e0 -1.508349087239e0 -5.725495697457e-1 2.448266470299e0 8.379770492903e-1 1.559215274591e0 1.353239013607e0 -9.887834279402e-1 -1.506206943405e0 1.062111434186e0 -1.922846992470e-1 -6.240048106893e-1 6.649855814450e-1 7.991279785757e-1 -4.052239885516e-1 -1.704199536405e-2 4.810517932798e-1 -1.466397023274e-1 9.329573050938e-1 2.343557611501e0 3.735456163278e-1 -1.247772238659e-1 -8.397242462843e-1 -1.023311655048e0 -1.661136556710e0 1.373278330489e-1 4.356242895479e-1 3.051220791761e-1 8.699539348553e-2 3.376824672942e-1 -1.327636710888e0 2.294099442723e-1 1.285419461547e-1 -8.127532022004e-1 5.425994384581e-1 2.976507955655e-1 7.678152084945e-1 3.349662112040e-1 4.763078345522e-1 1.198871883933e0 -7.781701045198e-1 -3.840954625177e-1 2.055444325082e0 1.338977847615e-1 -1.563382815393e-1 1.559039258954e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.126526643409e-1 -1.124670537283e-1 1.498459875763e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.480685190167e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.115214210362e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.480685190167e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014109773461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915005150380e-1 5.110194942559e-1 4.532771161313e-1 7.519281487161e-1 4.595592318232e-1 5.156849690968e-1 1.821704774129e-1 4.850853939779e-1 4.918083552877e-2 3.538985677006e-2 3.671606194533e-3 2.903607791914e-2 4.660605059635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020664038475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823947097654e-1 5.142988273377e-1 4.659509045371e-1 7.480688776296e-1 4.583082641404e-1 4.766802231069e-1 1.913673070352e-1 5.206022881642e-1 4.484051664151e-2 2.618866610774e-2 4.358047551373e-3 3.689046835095e-2 5.071493810729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997419115934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077376758070e-1 5.754265749630e-1 3.881446463372e-1 6.103211618519e-1 3.863452435141e-1 5.389060152559e-1 2.905790368124e-1 5.106759329116e-1 5.122672175885e-2 6.139118529560e-2 5.946037055460e-2 6.081421627420e-2 5.639033459825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031732057260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066140386334e-1 5.026395604273e-1 4.534795536210e-1 7.693011784203e-1 4.776937870837e-1 5.161499841115e-1 1.794815204528e-1 4.637324616736e-1 5.109665142335e-2 3.519934108452e-2 6.410662022701e-3 2.495775633400e-2 4.497556197133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007361733868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916217843345e-1 5.142183967734e-1 4.575249251665e-1 7.483778246251e-1 4.655088412562e-1 5.089148581743e-1 1.777832380919e-1 4.810471791855e-1 4.876543696087e-2 3.466014766142e-2 5.108850510211e-3 2.677618823430e-2 4.705406289379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979174257184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863948474797e-1 5.966508717091e-1 3.844856604551e-1 5.838105665671e-1 3.944959494142e-1 5.190071924688e-1 2.840515618891e-1 5.402384372135e-1 5.673031043140e-2 6.170294319958e-2 6.260347615573e-2 6.089639076049e-2 4.810604943985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.933777488716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975783247540e-1 5.953567989945e-1 4.007269456770e-1 5.557609726184e-1 4.029435354430e-1 5.335605126898e-1 2.548087044068e-1 5.459663045205e-1 5.190383918680e-2 4.382217333108e-2 5.317358774488e-2 5.182731197491e-2 4.634847737462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024179140234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758138198629e-1 5.172930098083e-1 4.569351546022e-1 7.794093054096e-1 4.527804241636e-1 5.010548698876e-1 1.836069755528e-1 4.921389462092e-1 4.844297413226e-2 3.315534480698e-2 4.948141919240e-3 3.016594902268e-2 4.843422485620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989613945743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808188036257e-1 5.171748460636e-1 4.557861171550e-1 7.501754802466e-1 4.360997941378e-1 5.017792423564e-1 1.779396036215e-1 5.055212330308e-1 4.832202731030e-2 3.280126452548e-2 3.157387218040e-3 3.387819461467e-2 4.615995183665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997628627260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867555544372e-1 5.152520916510e-1 4.466965567532e-1 7.629449299105e-1 4.652956802231e-1 4.923616179151e-1 1.742950760111e-1 4.912006590537e-1 4.586801046451e-2 3.156090510979e-2 3.121159574146e-3 3.395408017502e-2 4.832230598162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993687065221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921510531976e-1 5.177039830550e-1 4.408119763136e-1 7.088888350488e-1 4.767701745518e-1 5.110329971880e-1 1.885091801448e-1 4.912611069471e-1 4.564968141900e-2 3.509610111918e-2 6.892396895037e-3 2.884052064713e-2 5.007905869423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005603432084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860843794770e-1 5.843412259243e-1 3.890880670636e-1 5.834346339564e-1 3.864905798798e-1 5.477984384932e-1 3.076175661244e-1 5.278362123047e-1 5.068998460677e-2 6.482730414281e-2 6.507664833692e-2 5.671884638919e-2 5.559954538456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003883349919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029936857243e-1 5.134649832867e-1 4.398147833774e-1 7.388704298786e-1 4.644236330690e-1 5.140439710255e-1 1.696222207499e-1 4.960632945960e-1 4.696579621284e-2 3.362450575960e-2 5.772940440710e-3 3.109684914865e-2 4.712625665013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016154692887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783875128636e-1 5.169849102690e-1 4.441476961184e-1 7.527957326160e-1 4.487308379186e-1 4.952370853983e-1 1.929122767478e-1 5.235896848377e-1 4.538630908292e-2 2.663796719600e-2 4.541182038600e-3 3.537068425846e-2 5.143281354222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976081537410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909275804972e-1 5.914888620156e-1 3.686708661920e-1 5.950626122052e-1 3.835958926591e-1 5.651102937107e-1 2.823846081188e-1 5.181483290788e-1 5.188021945966e-2 6.087052523230e-2 5.854593266414e-2 5.630814910674e-2 5.308766646982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021190455709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123759560769e-1 4.986541227164e-1 4.451575438077e-1 7.723014693540e-1 4.785158540634e-1 5.007638894534e-1 1.835980262513e-1 4.702454322636e-1 4.816775966728e-2 3.377210115300e-2 6.065723832826e-3 2.476180219106e-2 4.681077487847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994899855660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967313552905e-1 5.263499731134e-1 4.433219233648e-1 7.214847221661e-1 4.786567849698e-1 5.076650071195e-1 1.679974548334e-1 4.883060312310e-1 4.472338060768e-2 3.295781289967e-2 1.096246939769e-2 2.769419880799e-2 4.804874185856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931223475216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.316370094787e-1 6.252124942664e-1 3.739056156868e-1 5.500691995135e-1 3.645292455591e-1 5.253685585524e-1 3.175928926959e-1 5.366577928840e-1 4.947825318166e-2 7.139984931342e-2 7.348044109243e-2 6.781781060372e-2 4.407431238787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991320850945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818709272110e-1 5.424400304049e-1 5.039276062969e-1 6.937976615296e-1 4.547052236188e-1 4.650592226333e-1 1.725614865392e-1 5.076463588049e-1 4.676965886517e-2 2.584525503276e-2 1.336154208408e-2 3.769490830423e-2 4.564096961989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000553313812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.598118224811e-1 5.258750231841e-1 4.315593078985e-1 7.177333716941e-1 4.317835104763e-1 5.256269831923e-1 2.095760995276e-1 5.265648364944e-1 4.961837980637e-2 3.515651674147e-2 4.082407954235e-3 3.423866541170e-2 4.892638894994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991735563839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728803593048e-1 5.206996728806e-1 4.428033561654e-1 7.464811081084e-1 4.405306349253e-1 5.120644428358e-1 1.816531291149e-1 5.087610027075e-1 4.828178767167e-2 3.266550558123e-2 2.751945673726e-3 3.528175364461e-2 4.688086522499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999749333994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926730349039e-1 5.117924377996e-1 4.436912314379e-1 7.569634785923e-1 4.652525644592e-1 4.993944281096e-1 1.764627977486e-1 4.886484279621e-1 4.609313553574e-2 3.279099445961e-2 3.860233002564e-3 3.408458652212e-2 4.804198346099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986504045936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702323403094e-1 5.246498589228e-1 4.362344159879e-1 7.335616169879e-1 4.431814633813e-1 5.107205620667e-1 1.864475024876e-1 5.141627352971e-1 4.597200317452e-2 3.453952380749e-2 2.691196975475e-3 3.509908920767e-2 4.901173733046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010107879248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916284034941e-1 5.151185604568e-1 4.489624619338e-1 7.510506644930e-1 4.582359055490e-1 5.075402112547e-1 1.784639817960e-1 4.984126841747e-1 4.676349724066e-2 3.194385951386e-2 6.590950186673e-3 2.733021780186e-2 4.806648135224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015050249319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836088402512e-1 5.138100238278e-1 4.367573418727e-1 7.459856804688e-1 4.545810328049e-1 5.179692649262e-1 1.902870593081e-1 5.046828357295e-1 4.916665229994e-2 3.493762868718e-2 4.700660702796e-3 3.032020873640e-2 4.824301970329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009108220201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038106483706e-1 5.086002968083e-1 4.571051492532e-1 7.585826731792e-1 4.502075557675e-1 4.817216298076e-1 1.732476461717e-1 5.165370941317e-1 4.521554920314e-2 2.532969563020e-2 4.680438436273e-3 3.540392206002e-2 4.866592138125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984355172732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.438452071818e-1 6.177090049900e-1 3.665186599090e-1 5.647487543902e-1 3.789081104838e-1 5.462703034246e-1 3.116527388758e-1 5.376069643555e-1 4.815523323348e-2 7.000758510246e-2 7.392470237692e-2 7.007825454331e-2 5.492965386467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929122499088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.223178642932e-1 5.896292671121e-1 4.244709886324e-1 5.787367770337e-1 4.281508169466e-1 5.415610656828e-1 2.154424663387e-1 5.176174329843e-1 4.933715654326e-2 4.255005384988e-2 3.355562365172e-2 3.826973251556e-2 4.748325350389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952484023384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982281381980e-1 5.859744896864e-1 3.772337885241e-1 5.911206517327e-1 4.021475850772e-1 5.484373594942e-1 2.741110627769e-1 5.084211265175e-1 5.031294275016e-2 5.872287742488e-2 5.487295714579e-2 5.064747628598e-2 5.225356776984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954882040548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947596004578e-1 5.914615320467e-1 3.913706080948e-1 5.744484402471e-1 3.935882811789e-1 5.415705222285e-1 2.818490024461e-1 5.133806159559e-1 5.009282922788e-2 5.598121707289e-2 6.116794810778e-2 5.482221152170e-2 5.038923196167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022220402911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.111306292028e-1 5.011913831953e-1 4.768323448196e-1 7.642278027313e-1 4.560842486224e-1 4.659379008198e-1 1.821541791788e-1 5.007748570921e-1 4.596671299722e-2 2.598460869684e-2 8.013728177553e-3 3.496873220706e-2 4.895327517064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001837760889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.605410101734e-1 5.253371056329e-1 4.516897555083e-1 7.433280303172e-1 4.407793980683e-1 4.944174545784e-1 1.922615848864e-1 5.220280682205e-1 4.636908559181e-2 3.331879834392e-2 2.305284155152e-3 4.007609027592e-2 4.938609513684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994518869142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726804740180e-1 5.199421118644e-1 4.502589877146e-1 7.484549893657e-1 4.319909132583e-1 5.103717008395e-1 1.833687001014e-1 5.093617829503e-1 4.930465115954e-2 3.546560604846e-2 2.184413509639e-3 3.466874419178e-2 4.646579412068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009382717145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009781375461e-1 5.086307629455e-1 4.503929484446e-1 7.549635941601e-1 4.798565179203e-1 5.026165184039e-1 1.770203770211e-1 4.707785006584e-1 4.893677399996e-2 3.402439786199e-2 6.407975535008e-3 2.918729048769e-2 4.558892216015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011599835439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917194457352e-1 5.105868437626e-1 4.504664586183e-1 7.578383309887e-1 4.736852434032e-1 5.050759074010e-1 1.869964659861e-1 4.749297950366e-1 4.837681798988e-2 3.314476509231e-2 5.563342632236e-3 2.766165639725e-2 4.555476239510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999488950210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.109816411205e-1 5.733992543191e-1 3.903453583649e-1 6.030121726706e-1 3.957406556434e-1 5.414442207263e-1 2.879133902493e-1 5.120755929920e-1 5.061854819013e-2 6.330976609540e-2 6.505155180833e-2 5.262700243356e-2 5.296979559608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000665867967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718004158284e-1 5.194792050251e-1 4.524732020903e-1 7.475158235019e-1 4.392448205697e-1 5.141354005375e-1 1.869113167751e-1 5.012533854276e-1 4.988773173620e-2 3.756409388592e-2 2.138604739606e-3 3.303562062584e-2 4.522624722345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999486677089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866942899687e-1 5.139206717024e-1 4.490577238238e-1 7.685602891531e-1 4.492117960641e-1 4.975816306555e-1 1.716100588036e-1 5.003429218585e-1 4.723050819010e-2 3.222328375942e-2 2.597007104542e-3 3.382661163272e-2 4.662988437303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989139839449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805266110173e-1 5.195209712314e-1 4.481153534449e-1 7.565589875303e-1 4.483373017676e-1 5.034445290358e-1 1.681528975967e-1 4.992193464597e-1 4.705425861002e-2 3.506659182591e-2 1.975098326518e-3 3.410654844890e-2 4.706134415395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005368051150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687291443141e-1 5.214245900863e-1 4.447997159193e-1 7.564381195963e-1 4.361773874022e-1 5.115191438511e-1 1.847334740797e-1 5.149379972798e-1 4.851298164223e-2 3.584360857772e-2 1.863815980245e-3 3.275207049121e-2 4.763600193008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990037161462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727217924806e-1 5.236252175396e-1 4.448314412164e-1 7.295136525666e-1 4.369889245754e-1 5.136226457638e-1 1.811233807026e-1 5.176595728787e-1 4.748465996908e-2 3.773364561111e-2 2.322282293548e-3 3.463015968985e-2 4.777978617474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992223300264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850579606862e-1 5.140171204920e-1 4.437563008980e-1 7.728879819628e-1 4.429230456576e-1 5.015502693905e-1 1.678478537937e-1 5.037045576612e-1 4.695450439665e-2 3.199454628212e-2 2.097887730426e-3 3.275246678498e-2 4.667880452742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984125498090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811417219976e-1 5.213292036624e-1 4.436635651990e-1 7.440794595298e-1 4.451002674773e-1 5.087221609065e-1 1.645896575070e-1 5.071439524183e-1 4.739700481576e-2 3.631124825638e-2 1.999246666358e-3 3.611220722266e-2 4.653580243113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027676344242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871265297852e-1 5.057277029463e-1 4.524853038913e-1 7.890426106043e-1 4.422154577304e-1 4.949635327819e-1 1.890215195362e-1 5.029668251904e-1 4.744566170819e-2 3.115231541819e-2 4.430943693099e-3 3.370068404252e-2 4.739725691355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006024038426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.100737614802e-1 5.049239700362e-1 4.778316955782e-1 7.585247419233e-1 4.407993461144e-1 4.667511113208e-1 1.717589038080e-1 5.163190998924e-1 4.581575706250e-2 2.494020623551e-2 5.339866780372e-3 3.490698347362e-2 4.803859472026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999573482379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733828063038e-1 5.200391940736e-1 4.389568431714e-1 7.622819398908e-1 4.430195841393e-1 5.103366742950e-1 1.796643914882e-1 5.077008644480e-1 4.723529418489e-2 3.274112227587e-2 1.900793088669e-3 3.432164911832e-2 4.799232590101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989808845757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693155864123e-1 5.244841158518e-1 4.417986899097e-1 7.320889220600e-1 4.470647500607e-1 5.081949920938e-1 1.862342741780e-1 5.107133155205e-1 4.721234696939e-2 3.463758080656e-2 2.622359392283e-3 3.757235886187e-2 4.786955363957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034015134823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825189135232e-1 5.071559346631e-1 4.738361944474e-1 7.836259071065e-1 4.384531390510e-1 4.647919961888e-1 1.961460276570e-1 5.246051951445e-1 4.557284339143e-2 2.588417278160e-2 6.318954992085e-3 3.575210305909e-2 4.935375281734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995454985677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.530753437721e-1 5.305028946508e-1 4.331333556740e-1 7.270994957370e-1 4.311454077851e-1 5.256575954413e-1 1.958929209725e-1 5.273367495617e-1 4.869445614609e-2 3.735056037136e-2 2.281072704990e-3 3.491807458986e-2 4.836705827021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991140313193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719672775019e-1 5.227669821177e-1 4.365630594725e-1 7.449268511683e-1 4.397792279915e-1 5.122109515446e-1 1.826489495388e-1 5.156538740693e-1 4.783984113097e-2 3.250000827871e-2 2.386321447226e-3 3.371130876148e-2 4.818566016979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988288148912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724699284838e-1 5.230584595847e-1 4.511577948479e-1 7.484540030202e-1 4.376928213315e-1 4.983968223078e-1 1.754401701966e-1 5.135162572442e-1 4.661735271149e-2 3.215949271781e-2 2.145941137216e-3 3.960278675560e-2 4.757631857283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032237807577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932024048343e-1 5.038256830347e-1 4.670100814507e-1 7.968426720779e-1 4.500488090726e-1 4.729158037718e-1 1.762712571762e-1 5.093681070747e-1 4.608152278710e-2 2.837834841349e-2 5.360358137768e-3 3.465135941168e-2 4.828140033452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988190923987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861926640497e-1 5.156836170834e-1 4.464294392442e-1 7.564160443822e-1 4.446662105400e-1 5.078539236896e-1 1.722768664707e-1 4.987316614973e-1 4.701924997673e-2 3.354011771226e-2 2.690026823455e-3 3.058401748035e-2 4.610708503729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990908108224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798987794778e-1 5.159227429686e-1 4.359804913006e-1 7.658038515778e-1 4.356125571819e-1 5.081431838819e-1 1.760672665833e-1 5.132026007812e-1 4.686156509323e-2 3.160271231216e-2 1.879423152837e-3 3.234404569519e-2 4.758888821698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996193161100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756851195361e-1 5.207282365941e-1 4.454369136663e-1 7.417560454811e-1 4.387870481502e-1 5.122748442168e-1 1.760175302582e-1 5.146295078163e-1 4.827567751760e-2 3.539434327266e-2 1.465285652296e-3 3.830819631231e-2 4.743441262587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020663493012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864909381978e-1 5.106715445453e-1 4.629320310793e-1 7.573535998267e-1 4.436365931181e-1 4.817599321076e-1 1.889742200531e-1 5.250070289019e-1 4.624039584933e-2 2.730338113165e-2 4.676418204433e-3 3.594052952585e-2 4.967688047065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000181001650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755947415518e-1 5.206139180121e-1 4.487028093932e-1 7.478896407256e-1 4.451375439500e-1 5.096853989599e-1 1.801229045464e-1 5.056251081171e-1 4.944599166871e-2 3.550083342804e-2 2.779255088317e-3 3.241218159514e-2 4.667067461309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990266528550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789143818320e-1 5.185095050440e-1 4.351379443829e-1 7.527735276401e-1 4.396617394123e-1 5.114351855255e-1 1.744096608686e-1 5.161514481184e-1 4.684892923068e-2 3.249662393655e-2 1.780025868506e-3 3.372389290000e-2 4.842366379082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991360931025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731442976559e-1 5.215709697880e-1 4.464151483653e-1 7.439807232030e-1 4.366981334622e-1 5.060752885750e-1 1.815651827777e-1 5.159699297749e-1 4.764170519757e-2 3.356789253938e-2 2.467679953997e-3 3.457820150825e-2 4.768577822412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994633959541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807755516478e-1 5.178886581111e-1 4.546442478765e-1 7.569416676763e-1 4.483439530934e-1 5.003069004153e-1 1.762862560253e-1 4.952119087909e-1 4.906630651119e-2 3.449913236240e-2 2.286284073827e-3 3.260793189952e-2 4.577516105721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009477500157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862842685726e-1 5.126788079650e-1 4.384154744431e-1 7.587265026378e-1 4.425724308196e-1 5.068447715409e-1 1.833643020582e-1 5.137627819955e-1 4.819578239689e-2 3.274342975168e-2 4.356080034939e-3 3.319858062462e-2 4.833428731649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989511930761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845900524871e-1 5.185362211508e-1 4.459871165400e-1 7.469573619205e-1 4.521878180970e-1 5.076266880925e-1 1.721620140888e-1 4.973543123384e-1 4.776480157983e-2 3.361043190591e-2 2.957666164233e-3 3.374348202856e-2 4.603396436730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990708112642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822358695970e-1 5.172524081598e-1 4.441780905480e-1 7.557661615298e-1 4.405174504980e-1 5.119183640966e-1 1.715443992550e-1 5.047097978559e-1 4.857725224969e-2 3.353019820657e-2 1.870914463396e-3 3.255829890519e-2 4.604890727722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004709304547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666166725695e-1 5.231426478140e-1 4.446119442073e-1 7.493581527562e-1 4.396867433927e-1 5.076102109525e-1 1.871067863796e-1 5.166472339009e-1 4.728114117095e-2 3.718406987477e-2 2.052945044766e-3 3.491480930483e-2 4.849594717872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996277333341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917674432569e-1 5.131821723540e-1 4.482935829023e-1 7.589738936052e-1 4.610406216369e-1 4.979032769284e-1 1.679757227301e-1 4.922668555603e-1 4.694517820120e-2 3.353858588897e-2 2.761873550668e-3 3.505304445048e-2 4.657508227585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989222468206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869249417898e-1 5.153389597321e-1 4.526633191632e-1 7.607490540962e-1 4.470769484992e-1 4.965624723155e-1 1.703696627993e-1 4.961983588901e-1 4.718079755754e-2 3.337417783222e-2 3.078346998553e-3 3.409243112193e-2 4.561299741018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008372740111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961312462629e-1 5.085830573766e-1 4.364643274650e-1 7.490024315681e-1 4.598028966888e-1 5.117527683966e-1 1.901264787177e-1 4.943775573605e-1 4.718363284755e-2 3.331244106036e-2 5.564015612479e-3 2.856727603356e-2 4.750461072112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972251434606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.731799546432e-1 5.959358740258e-1 3.881941402210e-1 5.661780969221e-1 3.808888968651e-1 5.568035708003e-1 3.006870913291e-1 5.306610601071e-1 5.097753879869e-2 5.918132323711e-2 6.397124665471e-2 5.339659827520e-2 5.219604272671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017899512224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923232413653e-1 5.122101090455e-1 4.773426586984e-1 7.705876722931e-1 4.480055535241e-1 4.705513477485e-1 1.700772307548e-1 5.133450683014e-1 4.656281905179e-2 2.549957724319e-2 4.230470628270e-3 3.855680363396e-2 4.860695993607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012409995987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972612189055e-1 5.090540999729e-1 4.563750519376e-1 7.525941361721e-1 4.490139231512e-1 4.863739126312e-1 1.830631677360e-1 5.141281946629e-1 4.644209498668e-2 2.692774104446e-2 5.108400069655e-3 3.758251133757e-2 4.848554337923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976784885655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.645999247519e-1 6.001271707545e-1 3.701039779186e-1 5.683603136871e-1 3.828545525867e-1 5.595982675064e-1 3.060841326349e-1 5.391214310953e-1 5.061042401843e-2 6.018013774455e-2 6.315171353252e-2 5.687543813368e-2 5.511740128985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017359291959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903096106414e-1 5.104334222387e-1 4.427041214826e-1 7.543563524031e-1 4.584169116144e-1 5.144787108272e-1 1.927997786544e-1 4.921075364797e-1 4.824600277646e-2 3.294447157115e-2 6.126006180007e-3 2.725781198482e-2 4.717855510479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015705990701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837416689026e-1 5.122830732450e-1 4.574493198284e-1 7.492760676312e-1 4.541065909010e-1 5.081413224874e-1 1.962958325123e-1 4.889197876888e-1 4.896413163148e-2 3.456271004954e-2 6.018245150105e-3 2.986691457605e-2 4.608032609734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995391331362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707292748571e-1 5.223401409193e-1 4.392349445942e-1 7.529699336269e-1 4.524108461707e-1 5.071524462188e-1 1.807652382979e-1 5.047621825690e-1 4.632024704342e-2 3.478738003731e-2 2.241224278478e-3 3.300565865997e-2 4.867181408890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993704453873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819174063121e-1 5.170140082375e-1 4.398096363576e-1 7.635552415029e-1 4.566157885996e-1 5.048497390478e-1 1.719690927999e-1 4.956458630559e-1 4.639736724065e-2 3.365925011372e-2 2.632743181752e-3 3.198805598313e-2 4.765026144002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006767333643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974786651608e-1 5.108275894615e-1 4.649284985581e-1 7.546174359875e-1 4.531864530355e-1 5.058221201291e-1 1.739326968227e-1 4.839841980896e-1 4.949210342519e-2 3.434006896749e-2 4.752845909914e-3 2.787088390814e-2 4.553377418728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941370019124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.593004865147e-1 5.597175603574e-1 4.336002451849e-1 6.217089431586e-1 4.198630894758e-1 5.473302637360e-1 2.069465074068e-1 5.031071327041e-1 5.265876652403e-2 3.720253542951e-2 1.903170107563e-2 3.479487782852e-2 4.610790972756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980894966930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.086390093668e-1 5.733904394191e-1 3.894276819248e-1 5.861659945868e-1 4.334576641800e-1 5.064983028310e-1 2.914080488154e-1 5.221420278374e-1 5.548663508488e-2 5.550788505131e-2 5.373791318111e-2 5.626096203654e-2 4.877240261526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981413220823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028133270923e-1 5.851483105837e-1 4.062927969897e-1 5.785986834196e-1 3.954085104548e-1 4.975117802117e-1 2.837333782495e-1 5.522323530554e-1 5.304219581763e-2 5.082319374648e-2 6.535355025550e-2 6.291588574207e-2 4.753925520485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012027224499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879660612602e-1 5.115595823560e-1 4.622239597453e-1 7.450038471743e-1 4.511187292179e-1 5.075985510692e-1 1.901988308607e-1 4.910374345620e-1 4.860562123345e-2 3.586184588757e-2 5.372880196489e-3 2.939490258595e-2 4.608497834961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917778291881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969067321612e-1 5.951420804789e-1 4.056449055930e-1 5.376755918747e-1 3.901781513771e-1 5.530067996089e-1 2.738023819254e-1 5.176824436706e-1 5.173599676449e-2 4.830052989367e-2 4.125889455210e-2 5.502812833721e-2 5.141565564343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979575729663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.514099128086e-1 6.406148152326e-1 3.631773756307e-1 5.725026829248e-1 4.551340255299e-1 5.835123770017e-1 2.325005771471e-1 5.062850532137e-1 4.878033830932e-2 6.406892515447e-2 6.423571145716e-2 4.446145196892e-2 5.289248328389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022865797948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845058157175e-1 5.092208291009e-1 4.456376522419e-1 7.908681444191e-1 4.639071229925e-1 4.797717508822e-1 1.832338431606e-1 5.037032891671e-1 4.443694874187e-2 2.551197894490e-2 4.595228076494e-3 3.638944176333e-2 5.108375274012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989585138593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790127476156e-1 5.196521679948e-1 4.428889138930e-1 7.429004732124e-1 4.437985603270e-1 5.097622922759e-1 1.767139119935e-1 5.069600043629e-1 4.845548710264e-2 3.305179149419e-2 2.122682236163e-3 3.745642815823e-2 4.680967792648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953521313976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880812765239e-1 5.909819097533e-1 3.900056141065e-1 5.451622445683e-1 4.135125989823e-1 5.559074901770e-1 2.857819821784e-1 5.207336479126e-1 4.758248941657e-2 5.651748610565e-2 6.059098284359e-2 4.769759501445e-2 5.096599639355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018010802904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947015571446e-1 5.823191716046e-1 4.006616897508e-1 5.948496192180e-1 3.875570651909e-1 5.361748536237e-1 3.091344018026e-1 5.098810117760e-1 5.329371901756e-2 6.695543428849e-2 6.657939389882e-2 6.045578706247e-2 5.544709852586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027734196587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003783506508e-1 5.049789075831e-1 4.910540009704e-1 7.746839608539e-1 4.503000018450e-1 4.544472846711e-1 1.823040988751e-1 5.110162331989e-1 4.567770716028e-2 2.409143681136e-2 6.633895570583e-3 3.464039180341e-2 4.752792659337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985932971288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789166790733e-1 5.207267172201e-1 4.412749105215e-1 7.403432074341e-1 4.403820805118e-1 5.083993985545e-1 1.782314458469e-1 5.117135092391e-1 4.736776541616e-2 3.442005011815e-2 2.350483860213e-3 3.395116275091e-2 4.785556074082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961713322526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980158803048e-1 5.874093977738e-1 3.894474042267e-1 5.867917671107e-1 3.921372019286e-1 5.466023435253e-1 2.679038589290e-1 5.298921335217e-1 4.801418076532e-2 5.590904236049e-2 5.805127519482e-2 4.923631576134e-2 5.230252112330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034731993587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037506494832e-1 5.051440002024e-1 4.487131300906e-1 7.809057207671e-1 5.060406604664e-1 5.113095783594e-1 1.737313276934e-1 4.443566964714e-1 4.995808180537e-2 3.149635824903e-2 8.815008722100e-3 2.502985456361e-2 4.548092671299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992510492471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833828420130e-1 5.174233729792e-1 4.563853979610e-1 7.394113162180e-1 4.456621776303e-1 5.058648305212e-1 1.812576247322e-1 4.965942713730e-1 4.916505345050e-2 3.651309388190e-2 2.727187485633e-3 3.258806352436e-2 4.553526070066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989314280499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800083954746e-1 5.162163116540e-1 4.459298168306e-1 7.689295701294e-1 4.412148565956e-1 5.038798520913e-1 1.718053111792e-1 4.976667208837e-1 4.837759968274e-2 3.444093827170e-2 2.605152137599e-3 3.233635394722e-2 4.590340162155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032896648500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164778972125e-1 5.040921703982e-1 4.693319652211e-1 7.619837168098e-1 4.949585196612e-1 4.988378525760e-1 1.683602973141e-1 4.588723447655e-1 4.963502652414e-2 3.041176211188e-2 8.996894396514e-3 2.487445777126e-2 4.606374373811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024498772991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.739862145453e-1 5.912052567945e-1 3.827896996572e-1 5.742048083615e-1 3.700386501796e-1 5.541379399259e-1 3.242184574541e-1 5.361451632618e-1 5.284922880391e-2 7.060050507488e-2 6.995999775433e-2 6.637940397155e-2 5.798344720666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027538225647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958511062290e-1 5.076651603581e-1 4.623874065341e-1 7.669536213280e-1 4.627572289318e-1 4.848589703144e-1 1.836201298866e-1 5.033121728292e-1 4.653563778733e-2 2.482006519363e-2 5.159349646896e-3 3.575727373704e-2 4.786010287080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022322543162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933812930156e-1 5.086048668481e-1 4.555410478561e-1 7.586027728114e-1 4.528287540856e-1 5.086174651676e-1 1.844807162619e-1 4.937461760641e-1 4.826673661670e-2 3.711020616377e-2 4.378851489725e-3 2.939121079213e-2 4.737244598949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010392531149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909243848065e-1 5.092724891162e-1 4.588425224648e-1 7.725477606519e-1 4.492474158463e-1 4.974432889807e-1 1.779634583605e-1 4.910078296097e-1 4.813874346226e-2 3.311769932497e-2 5.404985876269e-3 2.973632374058e-2 4.674562890880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960724713892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953225814798e-1 5.896447671920e-1 4.031381209996e-1 5.576409132073e-1 4.005333742631e-1 5.141552953313e-1 2.783494075534e-1 5.559875166986e-1 5.131149703000e-2 4.512561509993e-2 6.142168196064e-2 5.934816177094e-2 4.874578130523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979457918808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956100122403e-1 5.874104198069e-1 3.898959797852e-1 5.876965359473e-1 4.077986278143e-1 5.005503596388e-1 2.879796636034e-1 5.383981962467e-1 5.620515215652e-2 5.857635658033e-2 6.005989042405e-2 6.012629207834e-2 4.915043248533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006838874255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844059624916e-1 5.144368921002e-1 4.546965275716e-1 7.381856440727e-1 4.522532148975e-1 5.110665122519e-1 1.937242172067e-1 4.936066388775e-1 4.798575896159e-2 3.505841733877e-2 5.366807741625e-3 2.876730208040e-2 4.728497866262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006824767263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926396864184e-1 5.132173250613e-1 4.661137335035e-1 7.397017041279e-1 4.428807608790e-1 4.851733483393e-1 1.851812056953e-1 5.179198802058e-1 4.744894183321e-2 2.633012152828e-2 6.272400147587e-3 3.564962316219e-2 4.829603636092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995519646860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819706654039e-1 5.180360068128e-1 4.468124617156e-1 7.624349595764e-1 4.570735598375e-1 4.954361106076e-1 1.718980179739e-1 4.975209273386e-1 4.601654947116e-2 3.268953290667e-2 2.215916313339e-3 3.497050119115e-2 4.844443771122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995182660117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721330619083e-1 5.220408930640e-1 4.456803217353e-1 7.499472535162e-1 4.566517044365e-1 4.965473421236e-1 1.805046806456e-1 5.065487740560e-1 4.517248597152e-2 3.256851935867e-2 3.034543384375e-3 3.505838188930e-2 4.929469802732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998694130984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896837102865e-1 5.099180496318e-1 4.530244096066e-1 7.777846486424e-1 4.470865604524e-1 4.893516930336e-1 1.732298357392e-1 5.019658402121e-1 4.574838446714e-2 2.612414614477e-2 3.178504111813e-3 3.390557194633e-2 4.769277670960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989491765634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857469920163e-1 5.172932120663e-1 4.491569321617e-1 7.502755787194e-1 4.444663285237e-1 5.096492698274e-1 1.721895285687e-1 4.966600934635e-1 4.930016239442e-2 3.449963449003e-2 2.547289771674e-3 3.226750108649e-2 4.543924254398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992118847194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804702236118e-1 5.190782144240e-1 4.415579443571e-1 7.575155886968e-1 4.482740704234e-1 5.066030197964e-1 1.742546744461e-1 5.016216295561e-1 4.807173416467e-2 3.327160279212e-2 2.531406215066e-3 3.200983856904e-2 4.685890014099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988136441734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679823557874e-1 5.244551602334e-1 4.372235224165e-1 7.395516312537e-1 4.320455337232e-1 5.144718863686e-1 1.801691896297e-1 5.254456612970e-1 4.704225333873e-2 3.373520516289e-2 1.742278588628e-3 3.551072869159e-2 4.876103524269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992214540316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762235308389e-1 5.208348936367e-1 4.467500357402e-1 7.470829514668e-1 4.426312615705e-1 5.077526738447e-1 1.750311651479e-1 5.107517009596e-1 4.716819949259e-2 3.465579468683e-2 1.902502172560e-3 3.370394713994e-2 4.772588361920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012476900072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852409262685e-1 5.123966525562e-1 4.609268398729e-1 7.571623558192e-1 4.401127517807e-1 5.025637381042e-1 1.845516588307e-1 5.018712129172e-1 5.033014351121e-2 3.555266928629e-2 3.359434967872e-3 3.163280316823e-2 4.677571298889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990983603440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736006162954e-1 5.217910478728e-1 4.444822775625e-1 7.470805578423e-1 4.419555438743e-1 5.118596664167e-1 1.793284367798e-1 5.048816965009e-1 4.803484101405e-2 3.646291191649e-2 1.631431763197e-3 3.304283904425e-2 4.683173655786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018710403441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014047724259e-1 5.040608115054e-1 4.642097974907e-1 7.718214227853e-1 4.839454120386e-1 4.972912567047e-1 1.785855477609e-1 4.573914838634e-1 4.851125772743e-2 3.227923678079e-2 6.163652140859e-3 2.834911139035e-2 4.469664082628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989168089047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063925818156e-1 5.799209819042e-1 4.196487662336e-1 6.023041788658e-1 3.718523189926e-1 5.032649831465e-1 2.744975430505e-1 5.628454619842e-1 5.536285760122e-2 5.438441492320e-2 5.515930601319e-2 5.462274595655e-2 4.891194855985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013630875187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736925888812e-1 5.197824031766e-1 4.320590525474e-1 7.370032660439e-1 4.346614770838e-1 5.297023891277e-1 2.029304097221e-1 5.098639562074e-1 5.003897555911e-2 3.828637619235e-2 5.583202678669e-3 3.209799887858e-2 4.792877908798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921605762697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757551014844e-1 5.586245520044e-1 4.796668885108e-1 5.996591292328e-1 4.168031674663e-1 4.680519547642e-1 1.911662083221e-1 5.383186061807e-1 4.691961124126e-2 3.087290995969e-2 2.662425658353e-2 4.326454336577e-2 4.587883358124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957558536803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.703069750696e-1 6.062500895954e-1 4.009252025790e-1 5.559609599693e-1 3.820221617444e-1 5.002172475941e-1 3.046208383185e-1 5.395740591632e-1 5.105475629153e-2 6.338665242089e-2 6.856172692854e-2 6.348937869763e-2 5.118848843065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030560238414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875887614539e-1 5.206134374598e-1 4.739996184129e-1 7.653399333494e-1 5.115174231849e-1 4.942616398410e-1 1.708410468465e-1 4.451636195041e-1 4.768681986647e-2 3.375739839476e-2 8.763593377939e-3 2.615177926327e-2 4.487516745877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987921037319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797374448301e-1 5.184317102197e-1 4.465757861342e-1 7.571622998046e-1 4.296042055830e-1 5.026126122730e-1 1.724530025799e-1 5.201950421217e-1 4.658809563235e-2 3.037750786539e-2 2.031537412764e-3 3.369926206160e-2 4.845253080029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984664627384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687670502509e-1 5.252789850162e-1 4.254423070284e-1 7.206365290519e-1 4.387099081244e-1 5.240638395940e-1 1.949078799318e-1 5.180942052505e-1 4.708941046280e-2 3.462767835184e-2 3.636105606716e-3 3.523187130225e-2 4.817885741273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988541080684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813386210678e-1 5.186070149936e-1 4.314810757775e-1 7.356151239008e-1 4.419770089188e-1 5.137147949151e-1 1.892733111219e-1 5.103395237341e-1 4.597237069712e-2 3.196011926316e-2 3.461825514940e-3 3.527326347679e-2 4.952702730244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992159747710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758730314237e-1 5.195470457368e-1 4.453968423776e-1 7.478201103562e-1 4.294015212299e-1 5.114819026080e-1 1.812272851116e-1 5.136630765225e-1 4.919578385682e-2 3.396507246358e-2 2.999754452692e-3 3.496105447813e-2 4.662726709270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546406583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686688846160e-1 5.211323016356e-1 4.330448195669e-1 7.601929155895e-1 4.339465747278e-1 5.152170165048e-1 1.819700842764e-1 5.183682644432e-1 4.712599032717e-2 3.247750840856e-2 1.760804151281e-3 3.341383947467e-2 4.822740286099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992987613177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780473394442e-1 5.190430393515e-1 4.423205837009e-1 7.522361864885e-1 4.386272644909e-1 5.131869207138e-1 1.750685534585e-1 5.114182291085e-1 4.741498552861e-2 3.310292508522e-2 1.885148160130e-3 3.324846023782e-2 4.738797740807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997187117993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740892319814e-1 5.198391324718e-1 4.372804144532e-1 7.490422098561e-1 4.382305675383e-1 5.136433320166e-1 1.860837070709e-1 5.120923546522e-1 4.826785981529e-2 3.367622574307e-2 3.010923133243e-3 3.484565615123e-2 4.708550310993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016104629657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752376900210e-1 5.189571572855e-1 4.755727445572e-1 7.463475535290e-1 4.337970467889e-1 4.731358893027e-1 1.948102816988e-1 5.323149058593e-1 4.559438408896e-2 2.622258440069e-2 6.850276889441e-3 3.791552935277e-2 4.934858588269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001645934410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812466812605e-1 5.212033328167e-1 4.205686084962e-1 7.330944986596e-1 4.386428170624e-1 5.334049492328e-1 1.910558019451e-1 5.083594570880e-1 4.831215683379e-2 4.031795202626e-2 7.476490086553e-3 3.075742931472e-2 4.720575958690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981638449967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852078211151e-1 5.199697349783e-1 4.379150748389e-1 7.223344642612e-1 4.299771539358e-1 5.122793041217e-1 1.831239337888e-1 5.189189871625e-1 4.733195282502e-2 3.441008135907e-2 5.774140158707e-3 3.683450951938e-2 4.756129190272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004545683932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790753666155e-1 5.217691496142e-1 4.308747470713e-1 7.334268675798e-1 4.257251270596e-1 5.204664131473e-1 1.965451038439e-1 5.216427058807e-1 4.866210215713e-2 3.181125095024e-2 7.260392121600e-3 3.955824124409e-2 4.772821664703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930085237310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.410552820970e-1 5.708076155919e-1 4.009971559626e-1 6.224093461829e-1 4.333926240617e-1 5.510040823741e-1 1.888248908718e-1 5.256520194530e-1 4.800016795987e-2 4.452302451416e-2 1.754673727635e-2 3.601493595379e-2 4.985735501112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010271204743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693006333859e-1 5.164161464719e-1 4.460278984807e-1 7.810628381954e-1 4.306845510042e-1 5.074357741112e-1 1.877646002325e-1 5.098829126627e-1 4.823212054088e-2 3.436436554157e-2 2.434633396404e-3 2.943678877469e-2 4.722794194532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937850355532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.364139968796e-1 5.649268296995e-1 4.129279502112e-1 6.485484803840e-1 4.039642031907e-1 5.237766041080e-1 2.028242100395e-1 5.530362585911e-1 4.794711605345e-2 3.841703000432e-2 1.625507725864e-2 3.959948452321e-2 4.921311458891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953499825126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.305211279165e-1 5.821848844860e-1 4.317111345255e-1 6.340942030924e-1 4.115315840328e-1 5.250273724944e-1 1.939828572125e-1 5.425901075540e-1 4.981793323987e-2 3.727120779331e-2 2.014448019598e-2 4.576338586321e-2 4.885954671935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040578068026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930774925341e-1 5.108471285374e-1 5.266334158213e-1 7.910858528155e-1 4.503398561366e-1 4.395175627807e-1 1.785202633037e-1 5.009707748676e-1 4.584006837387e-2 1.910474331807e-2 7.103642077403e-3 3.069319858021e-2 4.684406887919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009144173132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775992823666e-1 5.148196512428e-1 4.430732137680e-1 7.745200786100e-1 4.378614706878e-1 5.097231086874e-1 1.824913235673e-1 5.060336505855e-1 4.852603070540e-2 3.575819114608e-2 2.252706475381e-3 2.925824566311e-2 4.722721962623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983302067773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858988826581e-1 5.176371973926e-1 4.470146247038e-1 7.472663565845e-1 4.420981680364e-1 5.030814448261e-1 1.652590670193e-1 5.089709510172e-1 4.702182452631e-2 3.192748011966e-2 1.999745336215e-3 3.855526752365e-2 4.657105802900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976592730477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818953468873e-1 5.228759083819e-1 4.397241119214e-1 7.217309511285e-1 4.470257357146e-1 5.088994430922e-1 1.734382922038e-1 5.101343306130e-1 4.816953765413e-2 3.367797835144e-2 3.098810437690e-3 3.867748204052e-2 4.724480205009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001596264760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607282764522e-1 5.228611156447e-1 4.388011269447e-1 7.516542001438e-1 4.256622920494e-1 5.177508920732e-1 2.010384175910e-1 5.175695571349e-1 4.939512177721e-2 3.504379314510e-2 2.964123906689e-3 3.125352478424e-2 4.687382311236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943179952504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.528523725911e-1 5.606328828185e-1 4.004969344424e-1 6.545563342471e-1 4.433685096386e-1 5.408737766010e-1 1.844891828909e-1 5.158671517262e-1 4.667932592549e-2 4.182067342816e-2 1.753258481096e-2 3.437865236346e-2 4.963157102012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940078785545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354651818651e-1 5.730622822944e-1 4.149859317616e-1 6.361662690629e-1 4.180424337482e-1 5.379856183934e-1 1.920648602187e-1 5.390091039018e-1 4.895836221026e-2 3.733967896903e-2 1.775751125383e-2 4.092478859041e-2 4.831676327549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973099598961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.583009601825e-1 5.445815915279e-1 4.247090745262e-1 6.848709741966e-1 4.155068682255e-1 5.142077097236e-1 1.999268979539e-1 5.481078397254e-1 4.681463385497e-2 3.467739857259e-2 1.294038326183e-2 3.876972934534e-2 4.968553786503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984410496324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731019626294e-1 5.271121222710e-1 4.191740660596e-1 7.167863029914e-1 4.373003111825e-1 5.340757124481e-1 1.947225381090e-1 5.084418857793e-1 4.898984664151e-2 3.927249450461e-2 8.042371035476e-3 3.087400824280e-2 4.651687442944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996209167858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753198552911e-1 5.170679589049e-1 4.300618905710e-1 7.670766607442e-1 4.465838803005e-1 5.104625735132e-1 1.811041598358e-1 5.082776078831e-1 4.663965146953e-2 3.084897072957e-2 2.169250888932e-3 3.295156766364e-2 4.764514006242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986350871962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742455840585e-1 5.280900078162e-1 4.216160753623e-1 7.067200063854e-1 4.250500357783e-1 5.337691789243e-1 2.013169837378e-1 5.189058001697e-1 4.976817208465e-2 3.251941896430e-2 1.014627668899e-2 3.793022029172e-2 4.627311169968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992026478256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811471240873e-1 5.221056038043e-1 4.455971004329e-1 7.230542659815e-1 4.281585637999e-1 5.123256038043e-1 1.880210700075e-1 5.198371124829e-1 4.833252189859e-2 3.286288437960e-2 6.359290091024e-3 3.673218028670e-2 4.749315719962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989064428982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891972420173e-1 5.147919340272e-1 4.440020120294e-1 7.609687010910e-1 4.524651022980e-1 4.956020443473e-1 1.704407907019e-1 5.008580330006e-1 4.511676287405e-2 3.167175093690e-2 2.380629581943e-3 3.320059378712e-2 4.836883228947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020731715278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820235586579e-1 5.899804263437e-1 3.912515091287e-1 5.950577458700e-1 3.785853114201e-1 5.220378099821e-1 2.986160760841e-1 5.598873869336e-1 5.886111587606e-2 5.799132414594e-2 6.904400126931e-2 6.981956210860e-2 4.757588745849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011396687946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956633893791e-1 5.113878352767e-1 4.612006947553e-1 7.495250726400e-1 4.710548021082e-1 5.041871948376e-1 1.797658915706e-1 4.797601879574e-1 4.777084102096e-2 3.214643315650e-2 5.385555146230e-3 2.717908371966e-2 4.636970637804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995239628212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826074121146e-1 5.161704160024e-1 4.450365479852e-1 7.643892201230e-1 4.401261784494e-1 5.048848581492e-1 1.702732890406e-1 5.088417866842e-1 4.738400921742e-2 3.364055324217e-2 1.674151521208e-3 3.227555965345e-2 4.793564602881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002749530296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758893883414e-1 5.179474588005e-1 4.512852115494e-1 7.598995575106e-1 4.377422918497e-1 5.080174995862e-1 1.756468896208e-1 5.097674366384e-1 4.862728870189e-2 3.554161776169e-2 1.651639965408e-3 3.380498120866e-2 4.692826876103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994025703759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.596950426176e-1 5.276100718959e-1 4.433668029078e-1 7.263524883337e-1 4.285248022718e-1 5.195921828043e-1 1.976376015676e-1 5.211324137397e-1 4.931730665990e-2 3.477875454803e-2 3.138134739468e-3 3.477847096150e-2 4.810163071165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012350421642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007722821920e-1 5.072438476746e-1 4.639442284379e-1 7.589745345341e-1 4.514541502026e-1 5.026253585393e-1 1.748741263476e-1 4.922499800439e-1 4.842322877638e-2 3.317958262154e-2 5.052948418291e-3 2.791329148096e-2 4.564286237280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005240998908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879097601366e-1 5.124191159306e-1 4.569649815513e-1 7.765261384064e-1 4.419135376173e-1 5.007670086271e-1 1.664183429995e-1 4.981411310840e-1 4.894976154076e-2 3.552881612875e-2 1.760040041998e-3 3.316216733525e-2 4.478019750812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997971523932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687393069376e-1 5.222524664807e-1 4.434007964383e-1 7.514957925189e-1 4.360054905616e-1 5.105949370487e-1 1.828166963959e-1 5.173446949183e-1 4.771294038460e-2 3.377507017271e-2 2.077349420709e-3 3.344697316386e-2 4.830900949007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018608749928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852577649733e-1 5.176858494684e-1 4.618771319284e-1 7.423765817000e-1 4.846006489391e-1 4.991164123258e-1 1.898020451681e-1 4.802679633253e-1 4.707945359570e-2 3.262503196020e-2 6.868244238314e-3 2.454266697162e-2 4.650895533422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994840032355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779414510303e-1 5.175614685883e-1 4.409968678012e-1 7.519241193082e-1 4.299497859087e-1 5.030198221746e-1 1.807834096467e-1 5.275132726953e-1 4.575719352519e-2 3.022085842056e-2 2.354190301402e-3 3.648655179044e-2 5.033104116428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987801444611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904261385324e-1 5.164828300089e-1 4.493296546132e-1 7.498382496380e-1 4.521940396194e-1 4.989498110710e-1 1.639017890171e-1 5.037641104323e-1 4.657886264624e-2 3.281011347813e-2 2.009852295954e-3 3.381204236503e-2 4.770395089324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002183089754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792354592165e-1 5.164922984682e-1 4.450499004220e-1 7.581084032562e-1 4.372024207733e-1 5.112625728195e-1 1.801920524408e-1 5.107489745429e-1 4.875434088379e-2 3.289523888921e-2 2.217859824764e-3 3.306489494413e-2 4.695867327242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964447252736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941803037739e-1 5.814450491623e-1 4.088507748782e-1 5.775525911221e-1 3.776933570881e-1 5.497222802141e-1 2.840451338770e-1 5.283282420476e-1 5.228103022546e-2 4.969964146463e-2 5.491177747944e-2 5.540454137638e-2 5.033253002735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049754846872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893816215771e-1 5.835815348375e-1 3.849213723822e-1 5.992614395523e-1 3.847564596782e-1 5.370154282077e-1 3.152689796717e-1 5.342462518788e-1 4.901297225837e-2 7.391994315330e-2 7.243191246155e-2 6.146615029157e-2 6.449078092222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012573551845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063225737741e-1 5.041384256016e-1 4.707123246743e-1 7.658906454301e-1 4.525373455101e-1 4.683979906452e-1 1.729321343680e-1 5.152440175419e-1 4.570950270203e-2 2.303631104009e-2 3.522595779890e-3 3.527697048412e-2 4.885271429340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995900057066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630793613472e-1 5.251729762145e-1 4.423806408181e-1 7.451772016368e-1 4.349925296411e-1 5.138711215967e-1 1.869746145070e-1 5.170999673740e-1 4.897765415232e-2 3.332605081860e-2 2.127627897839e-3 3.470931042112e-2 4.801100064009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012746227880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778550751164e-1 5.166741070296e-1 4.404409384196e-1 7.706976376180e-1 4.448846788977e-1 5.045628946365e-1 1.817689410129e-1 5.118973115578e-1 4.713240497977e-2 2.790456501831e-2 1.757899093705e-3 3.654899829362e-2 5.062077620614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007483262435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999055880228e-1 5.066547305849e-1 4.409026107370e-1 7.722351372894e-1 4.710860183052e-1 5.099362052588e-1 1.687797204016e-1 4.764606850999e-1 4.836502548604e-2 3.352373298211e-2 3.801847619279e-3 2.888538944323e-2 4.694657120440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987677707732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798827085386e-1 5.193117199569e-1 4.457125181134e-1 7.516493854297e-1 4.375578354133e-1 5.057417297128e-1 1.737244484394e-1 5.106635977540e-1 4.774718595538e-2 3.314256045603e-2 2.016038112027e-3 3.392774012026e-2 4.660023973038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995804530713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747543183456e-1 5.210670948335e-1 4.491823524056e-1 7.414611576867e-1 4.466714232162e-1 5.069690369970e-1 1.818167451548e-1 5.095144794548e-1 4.861943489548e-2 3.327718879674e-2 2.850635148432e-3 3.175417276128e-2 4.786649101730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.090560765276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069536716058e-1 5.681637696100e-1 3.838196495971e-1 6.011876288847e-1 3.787857425006e-1 5.550986464471e-1 3.314638762307e-1 5.211780259791e-1 5.975599962694e-2 8.102721661545e-2 8.052673190993e-2 6.666647193800e-2 5.593333433053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996504442654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190274562957e-1 5.028928967968e-1 4.494218898090e-1 7.513259884843e-1 4.838799426236e-1 5.029051227128e-1 1.617863782580e-1 4.723194563793e-1 4.667628748022e-2 3.222839407251e-2 4.151528724388e-3 2.336916788332e-2 4.651993313392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987410376381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744605793305e-1 5.215985017052e-1 4.366595368383e-1 7.499476737312e-1 4.445839563949e-1 5.100714198422e-1 1.760290672627e-1 5.100198977768e-1 4.822488418863e-2 3.154055999794e-2 2.037584789022e-3 3.464377101188e-2 4.759294351182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995301323950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736176523994e-1 5.199492391530e-1 4.480973946460e-1 7.530265498375e-1 4.354099931116e-1 5.078711542659e-1 1.831248942857e-1 5.109792677330e-1 4.827003588566e-2 3.314891254104e-2 2.493934750358e-3 3.274242871104e-2 4.656986663031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019321906801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758964800776e-1 5.182479215119e-1 4.479282034000e-1 7.422748325894e-1 4.726879570626e-1 5.137637855935e-1 1.953664564692e-1 4.863403268208e-1 4.768043319843e-2 3.687234146502e-2 6.204086174175e-3 2.928179159974e-2 4.677729083828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969971566969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.116377268148e-1 5.686495523619e-1 3.830451511234e-1 6.163154433900e-1 4.116132173613e-1 5.343186456019e-1 2.734568079273e-1 5.136285954314e-1 4.758103684884e-2 5.934603863641e-2 4.883821811250e-2 4.623939125709e-2 5.530174210203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014638391049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048347964044e-1 5.027493307023e-1 4.663614499327e-1 7.787593100507e-1 4.599740152689e-1 4.637798225979e-1 1.702700187788e-1 5.077169227378e-1 4.450772343348e-2 2.734360433699e-2 3.618591709424e-3 3.529282486732e-2 4.942998022814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000135433235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746961710923e-1 5.194379163174e-1 4.470439472204e-1 7.587385540829e-1 4.413307960666e-1 5.078211696459e-1 1.801219192652e-1 5.048087745648e-1 4.810453575035e-2 3.492409136057e-2 2.310189166333e-3 3.409831616509e-2 4.669905253739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995278548026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644488500796e-1 5.239059410896e-1 4.341464122761e-1 7.495256513370e-1 4.331375047909e-1 5.232795079120e-1 1.863372801147e-1 5.163920045678e-1 4.829241945634e-2 3.315111047467e-2 2.046517295288e-3 3.315194743100e-2 4.746340120101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995808504708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813369492788e-1 5.163348701209e-1 4.385415835491e-1 7.625612966297e-1 4.411017463510e-1 5.047806900333e-1 1.770273330655e-1 5.112305601660e-1 4.624030987398e-2 3.191400746022e-2 2.096711181636e-3 3.478632584850e-2 4.785612114910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995899046493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789313908053e-1 5.180542334348e-1 4.554912311994e-1 7.565198678885e-1 4.425357843406e-1 4.935137364565e-1 1.747486493251e-1 5.104840655948e-1 4.629444309196e-2 3.303470374035e-2 2.538930177549e-3 3.626432696452e-2 4.748768347406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019691946262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783712628369e-1 5.150067929724e-1 4.519513693266e-1 7.524643816612e-1 4.375758128679e-1 4.941441311451e-1 1.897009413618e-1 5.332547788223e-1 4.683744555472e-2 2.893827853031e-2 4.003758399146e-3 3.697013338176e-2 5.047285940190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998087223916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751905464015e-1 5.193785968208e-1 4.471283613097e-1 7.485889882908e-1 4.446291306904e-1 4.968597228406e-1 1.828871591088e-1 5.174457052105e-1 4.515827837158e-2 3.203996926962e-2 2.597647265109e-3 3.567564423935e-2 5.050747409733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989874691333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737347832360e-1 5.209051428393e-1 4.470104504451e-1 7.494099456409e-1 4.289869254678e-1 5.073304605182e-1 1.780461134317e-1 5.207959460255e-1 4.742879318157e-2 3.198221668412e-2 1.957548258964e-3 3.461594152508e-2 4.767042407930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994348590890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819701387625e-1 5.163387947866e-1 4.478425777647e-1 7.611210857052e-1 4.427317661618e-1 5.043156297913e-1 1.731824748190e-1 5.036495499380e-1 4.795592430697e-2 3.250685510140e-2 2.207201645558e-3 3.443930047152e-2 4.608729163532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998833618130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872465337832e-1 5.142764500465e-1 4.441117060038e-1 7.642502670075e-1 4.480076477406e-1 5.111176800155e-1 1.690956717473e-1 4.991561047320e-1 4.832152027615e-2 3.337907633250e-2 1.989247287341e-3 3.156582558933e-2 4.631588756794e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960454143992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174881718596e0 4.237637670755e-1 1.143752985648e0 1.117848872438e0 1.841331858493e0 1.619298522576e-1 9.752874813598e-2 -5.131899840282e-2 6.044639382302e-3 1.800175972425e-2 1.257574110898e-2 1.056449294016e-2 3.548706595383e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.921223304278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.117022650313e0 4.529951007085e-1 1.604894890911e0 1.147261462306e0 1.279566332535e0 3.876128911867e-2 1.019303964482e-1 1.264267085188e-1 4.949213111566e-3 1.215350136022e-2 1.304400543850e-2 1.623489230276e-2 5.982861205305e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.861757711759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.029843657113e0 4.976657544590e-1 1.551807121122e0 1.136436633095e0 1.203953099253e0 6.015833396916e-2 1.386787018865e-1 1.854320925096e-1 5.580635823863e-3 1.423587816882e-2 1.468163813505e-2 1.694663573599e-2 6.337530489298e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.160313512000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.513150715035e0 2.322986105319e-1 1.411335204026e0 1.186644817319e0 1.902525007393e0 -1.468256700995e-2 8.613156279452e-3 -1.141399248841e-1 3.471618526362e-3 1.239828147026e-2 9.411274275067e-3 7.133073114326e-3 2.154245922539e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.246063006494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.864452069249e0 4.795769034278e-2 1.629786492013e0 1.292250883285e0 1.715233049357e0 -1.123399319225e-1 -8.264565553578e-2 -1.257509041145e-1 1.260667064511e-3 6.172349194827e-3 3.450621557185e-3 4.912817170933e-3 1.322858832315e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.255123489439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.901556361247e0 2.407989309730e-2 1.585759474323e0 1.327993973600e0 1.747977921591e0 -1.189707898357e-1 -9.009512917125e-2 -1.367426777418e-1 9.427440160469e-4 4.968557793252e-3 2.429105538612e-3 4.224133658908e-3 9.999213223934e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988564604106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236585024289e0 3.915887017891e-1 1.159443830780e0 1.131649022513e0 1.875454726982e0 1.375307466957e-1 7.442262408084e-2 -6.510825099649e-2 4.653185835211e-3 1.689597399830e-2 1.269175548611e-2 9.235813802181e-3 3.521448851946e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996526909206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230896819879e0 3.934573968319e-1 1.685305052810e0 1.116270670777e0 1.389853988694e0 -1.447304599338e-2 7.466712858371e-2 7.455522131832e-2 3.512414336814e-3 1.125609828611e-2 1.180517913486e-2 1.498953404518e-2 4.430450502076e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.017090956068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.281349054797e0 3.667352201986e-1 1.231327912726e0 1.117130565500e0 1.869286221929e0 1.171162619677e-1 6.336851299040e-2 -7.348089618390e-2 4.435896981136e-3 1.573173211366e-2 1.215360501690e-2 8.691606091096e-3 3.245261940087e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.064508297450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.425358373444e0 2.965099673035e-1 1.678320313215e0 1.140663621552e0 1.442753679101e0 -2.498292505534e-2 3.979711090685e-2 2.244207621073e-2 3.974204328820e-3 1.001629677519e-2 9.598069135986e-3 1.546689195112e-2 4.590618580394e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947166896650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158510907955e0 4.321883038021e-1 1.665648686189e0 1.107419796740e0 1.321459281953e0 4.966654523779e-3 9.745393055617e-2 1.099735907392e-1 4.162640263117e-3 1.199991268009e-2 1.239079021288e-2 1.590276702607e-2 5.089634010213e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992081840963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224017490405e0 3.980156384646e-1 1.704999012571e0 1.095812835575e0 1.377097330748e0 -1.624857227992e-2 7.520188305686e-2 8.680186397026e-2 3.709961170022e-3 1.116499015509e-2 1.241906077604e-2 1.464805925946e-2 4.442287092430e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.929090778718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.129522759607e0 4.466353319202e-1 1.646862431741e0 1.118596626400e0 1.274211575698e0 1.802852900626e-2 9.920163577767e-2 1.426216099057e-1 5.010545337225e-3 1.210348076498e-2 1.463347425922e-2 1.597618757224e-2 5.686590727773e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.945513711117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159586208835e0 4.328739586236e-1 1.664663412987e0 1.110081409297e0 1.302152251143e0 1.004027189935e-2 9.443125792705e-2 1.207381978861e-1 4.333478042340e-3 1.188008666246e-2 1.376438866730e-2 1.571004859076e-2 5.258740555476e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.110821479720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.423360893129e0 2.823723547407e-1 1.777356594349e0 1.140331642635e0 1.505694764906e0 -7.591396362283e-2 3.796840282667e-2 -1.668263198347e-2 2.311063957817e-3 8.891764784111e-3 1.017081970228e-2 1.188270497584e-2 3.077069319719e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.067738600274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.358078723911e0 3.214797393107e-1 1.305362492532e0 1.110949122052e0 1.899056801926e0 7.455773944033e-2 5.155506620248e-2 -9.365365700395e-2 4.262763882122e-3 1.457177663667e-2 1.061148803250e-2 8.075715430140e-3 2.830827921190e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.233174781236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.584617138810e0 1.815145505144e-1 1.696897378053e0 1.195383551056e0 1.811478244550e0 -1.229217330342e-1 3.832858831524e-3 -1.453753534527e-1 1.820938995315e-3 8.716390522827e-3 9.001878427648e-3 7.036435247730e-3 1.172502714077e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.038160405223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.312263200829e0 3.495351500089e-1 1.724401701109e0 1.116639893655e0 1.409030177795e0 -3.237475351161e-2 5.413621058005e-2 6.027694043288e-2 3.720895997730e-3 1.025639688396e-2 1.237834368412e-2 1.360712949033e-2 4.289118270039e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.237407001683e-3" y3="-2.882000078363e-2" z3="5.060845544584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168655218055e0" y3="6.806775296430e-1" z3="1.063803634542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141720998697e0" y3="2.133826606225e0" z3="-1.291196153343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.536514704191e-2" y3="2.891113586041e0" z3="1.410905595976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.539556293277e0" y3="-3.494036902458e-2" z3="2.031361218284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294455045735e0" y3="6.839022163774e-1" z3="-1.126040896138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.300304204049e0" y3="2.141350112945e0" z3="8.780897079096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534885020662e0" y3="2.854243299711e0" z3="3.090036157517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.982664928282e0" y3="-1.694902221308e-2" z3="1.346910903977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730992156609e0" y3="6.978529297402e-1" z3="2.524063454112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719666263948e0" y3="2.135710221428e0" z3="2.395062334855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930679280520e0" y3="2.852442053433e0" z3="-8.690448246713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403010813931e0" y3="-2.916710889883e-2" z3="-2.278376299033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216192977603e0" y3="6.589701317494e-1" z3="7.981176958911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220419884630e0" y3="2.095180545400e0" z3="-9.163427139115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427427215490e0" y3="2.856842033186e0" z3="1.942618739068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882483043770e0" y3="-1.167034447071e-2" z3="1.643052293619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661386572733e0" y3="7.385668341346e-1" z3="-1.745528203678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641970875288e0" y3="2.154318367544e0" z3="2.922515219456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854292594023e0" y3="2.855586311972e0" z3="3.304212457061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230894658563e1" y3="-8.036630529109e-3" z3="1.449695501598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107954378902e1" y3="7.114634061324e-1" z3="2.765322091104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106825395705e1" y3="2.150286397321e0" z3="3.432407863180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226555207961e1" y3="2.865822633344e0" z3="2.766670972538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471969031409e1" y3="1.882529021055e-2" z3="4.442971718128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351647433212e1" y3="6.999314228545e-1" z3="6.740490277814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349047839088e1" y3="2.175638974239e0" z3="-9.300303731066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474114468841e1" y3="2.898830557943e0" z3="1.723944543390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723925690423e1" y3="4.139651673415e-3" z3="-1.474689527459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595116275791e1" y3="7.648827506395e-1" z3="-1.043584931670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598490607871e1" y3="2.182309767002e0" z3="2.189202228804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720739280497e1" y3="2.839131451261e0" z3="2.867609022244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970689059892e1" y3="1.597436945646e-2" z3="1.309415058472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846914455920e1" y3="7.378413966089e-1" z3="1.441952129008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842391863020e1" y3="2.122552758056e0" z3="2.170234105299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965682211230e1" y3="2.873911968545e0" z3="-6.693349130418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.762129281986e-2" y3="4.258770195184e0" z3="1.223886540251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209606811941e0" y3="4.976755299935e0" z3="1.509534561093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.199178272860e0" y3="6.398199750700e0" z3="2.550276478924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.418452165352e-2" y3="7.093508109951e0" z3="2.458182668404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509742092607e0" y3="4.266854703013e0" z3="2.318051776214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283675743094e0" y3="4.967048225026e0" z3="1.245731717251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258383160535e0" y3="6.377369155663e0" z3="1.484192169629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493316053959e0" y3="7.069573588649e0" z3="2.177024631876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956836758231e0" y3="4.283184304489e0" z3="1.910526066984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734514759262e0" y3="4.963079990143e0" z3="3.112242121854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.747324962580e0" y3="6.374642675589e0" z3="3.214706043549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934420562073e0" y3="7.072149100906e0" z3="2.221284512553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394259985274e0" y3="4.260134178708e0" z3="1.566160123099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182672774423e0" y3="4.975751984849e0" z3="1.908667083975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181924587049e0" y3="6.404158664203e0" z3="2.394729609668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396042877003e0" y3="7.095865337966e0" z3="1.705705147025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854090365586e0" y3="4.251177466026e0" z3="1.931398100332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610370839501e0" y3="4.958128085332e0" z3="1.513175133862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606491111735e0" y3="6.374069708742e0" z3="1.781069182489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839119918976e0" y3="7.054834156934e0" z3="1.729143905338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228459337719e1" y3="4.265329863014e0" z3="2.947120383195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107737545054e1" y3="4.965883623358e0" z3="2.564000192007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104143274422e1" y3="6.383684067685e0" z3="2.432168464318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228701909582e1" y3="7.105919512964e0" z3="2.967322493499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476566666224e1" y3="4.315619156030e0" z3="2.015302252885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352146039356e1" y3="4.994753410341e0" z3="1.957072240379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352668278757e1" y3="6.396433705176e0" z3="2.462008197190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475975910887e1" y3="7.104081114603e0" z3="2.722669657244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723779356410e1" y3="4.278184383042e0" z3="1.846293648646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600282349719e1" y3="5.013650081144e0" z3="1.060270138761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596296398272e1" y3="6.424928835134e0" z3="1.121967156893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719784442807e1" y3="7.163798857284e0" z3="-1.071079255147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967177184218e1" y3="4.306312386196e0" z3="1.855028031451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844400675613e1" y3="4.981368984766e0" z3="9.935601165823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847177666437e1" y3="6.416571130637e0" z3="-1.289498516883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968746567148e1" y3="7.119451038434e0" z3="1.757288764965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.489077438293e-2" y3="8.492399257503e0" z3="1.883597638531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203729642654e0" y3="9.215387071384e0" z3="2.769786123822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229653561074e0" y3="1.064326263401e1" z3="2.115373901617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.416498926530e-2" y3="1.136852340796e1" z3="1.656888015797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479823590738e0" y3="8.444469776279e0" z3="2.089874047930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227711325109e0" y3="9.177272831997e0" z3="-1.809335148118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239921408683e0" y3="1.067056108627e1" z3="-1.229248813858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486511585977e0" y3="1.136682460185e1" z3="1.740448271884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.847114359243e0" y3="8.467117080572e0" z3="-1.325793870579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672896978556e0" y3="9.249618945165e0" z3="1.096989690441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695589876073e0" y3="1.068468947232e1" z3="2.519306349153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920404634526e0" y3="1.138089052019e1" z3="2.114643448635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371023392590e0" y3="8.518928852846e0" z3="-8.448947022146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116477117428e0" y3="9.250606444246e0" z3="-2.522131798435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146971219566e0" y3="1.066587451305e1" z3="1.516330881114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365658371930e0" y3="1.134600466798e1" z3="2.060045758015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810074080718e0" y3="8.500329521894e0" z3="-4.899103482318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573089055687e0" y3="9.257288655104e0" z3="1.618064105685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615974668853e0" y3="1.063156173572e1" z3="2.183131608946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861738877203e0" y3="1.135321248783e1" z3="1.995357360199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230549671461e1" y3="8.485598983259e0" z3="2.004236598879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107244747592e1" y3="9.214023163552e0" z3="-1.392342307568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109016196957e1" y3="1.065235876890e1" z3="1.298740765413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226503765833e1" y3="1.137557078375e1" z3="9.751706769888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478255192645e1" y3="8.521487535070e0" z3="2.597601042547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352684889938e1" y3="9.200602025487e0" z3="-2.602212389560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352436687268e1" y3="1.068184721794e1" z3="-1.722812373830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478398462149e1" y3="1.138662247170e1" z3="1.293590864317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721822724648e1" y3="8.561978068381e0" z3="2.325546639162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597503254081e1" y3="9.248543244169e0" z3="3.311637970368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596793300824e1" y3="1.068659152709e1" z3="2.778465550579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721044081945e1" y3="1.137468501883e1" z3="1.502406483623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966584553033e1" y3="8.509970895371e0" z3="2.545493084856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843144409350e1" y3="9.249841064777e0" z3="2.350990380769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842912618888e1" y3="1.066190895304e1" z3="1.610003844308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965187816499e1" y3="1.135276842746e1" z3="1.247322312927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.107445144299e-3" y3="1.275970094597e1" z3="1.399095528210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242218855607e0" y3="1.347371647709e1" z3="1.924118219143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248646719268e0" y3="1.487463226526e1" z3="1.738988822283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.714381254434e-3" y3="1.555623130655e1" z3="-2.012378333443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497381163741e0" y3="1.274889586826e1" z3="1.886388438120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256026910667e0" y3="1.343403291498e1" z3="4.089580262287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320052442567e0" y3="1.490503946024e1" z3="-2.336087063911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503882514720e0" y3="1.564280100622e1" z3="2.530497847090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917670932486e0" y3="1.279975617335e1" z3="1.597851690248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693789048119e0" y3="1.348547113581e1" z3="1.970254929235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703448062116e0" y3="1.491347693775e1" z3="2.808628166501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935605691842e0" y3="1.560250113640e1" z3="3.015045330889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376919202676e0" y3="1.276551106928e1" z3="2.329301672033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165411161836e0" y3="1.347963402776e1" z3="2.007083251535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161817307473e0" y3="1.488279786226e1" z3="2.595185910512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383316871672e0" y3="1.555711701452e1" z3="2.430374209502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833486191962e0" y3="1.275387900329e1" z3="1.727907012030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594656925614e0" y3="1.346235288479e1" z3="2.294518037326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589368090385e0" y3="1.487425475992e1" z3="2.368581616518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823224336668e0" y3="1.559080417640e1" z3="1.094034316848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229133608495e1" y3="1.277833347515e1" z3="1.183647163724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105611300372e1" y3="1.346532982740e1" z3="1.034782983599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107537924465e1" y3="1.489634151190e1" z3="1.946331542525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230090816659e1" y3="1.556959113565e1" z3="2.503776306237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475957805440e1" y3="1.278778252072e1" z3="1.711532957986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351960608143e1" y3="1.348282016395e1" z3="1.735620958266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353148325061e1" y3="1.489975462805e1" z3="2.418584173562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476380563207e1" y3="1.563066777877e1" z3="2.607086798596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720644637084e1" y3="1.280913358442e1" z3="5.140783498226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597210790403e1" y3="1.351971969623e1" z3="1.375560845307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597877319064e1" y3="1.494873316122e1" z3="2.261426163794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720433715171e1" y3="1.564850016962e1" z3="2.311218650040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963896291289e1" y3="1.278072080433e1" z3="1.388797793678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844039232175e1" y3="1.352557830831e1" z3="1.533980704338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843468396753e1" y3="1.492408446307e1" z3="2.754156330567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966398204000e1" y3="1.561388140619e1" z3="2.475144066615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.141930179996e-3" y3="1.703480592494e1" z3="-1.890794804129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247718136062e0" y3="1.776487242177e1" z3="1.110182802301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209159618408e0" y3="1.917479892309e1" z3="7.885119882729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.662988607897e-2" y3="1.985696462881e1" z3="7.002971432172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480876350226e0" y3="1.702733344022e1" z3="1.576375938719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261355959759e0" y3="1.774050238171e1" z3="2.634508996602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277630319156e0" y3="1.913184387305e1" z3="5.429563915182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.525296068002e0" y3="1.983442985331e1" z3="1.019505402334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912214992988e0" y3="1.699706911578e1" z3="2.056717973692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713543303655e0" y3="1.769931525341e1" z3="1.298679099828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.736864245588e0" y3="1.913047262823e1" z3="4.840337296482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.971877371107e0" y3="1.984987088222e1" z3="2.255213299431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388964613364e0" y3="1.695695615262e1" z3="-8.632135504547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130147673892e0" y3="1.767568847878e1" z3="-1.806753887982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186407030941e0" y3="1.915068731381e1" z3="-2.841086514551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397523083858e0" y3="1.983568225428e1" z3="1.862511516675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846022340524e0" y3="1.701186341667e1" z3="1.069424647298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623873979740e0" y3="1.771626539238e1" z3="3.822603785976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638274556584e0" y3="1.912164676723e1" z3="2.822916244243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861728628033e0" y3="1.984296827101e1" z3="5.533286107938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231322895301e1" y3="1.695889935165e1" z3="-1.809215556998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106263441755e1" y3="1.771564856530e1" z3="1.751565921721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107735817212e1" y3="1.912658504406e1" z3="2.057481164828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230756037886e1" y3="1.985700101184e1" z3="2.637675194720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478731661660e1" y3="1.702178289201e1" z3="1.931489415923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356528173684e1" y3="1.770588012739e1" z3="-1.364667114860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353529283308e1" y3="1.917104678257e1" z3="-3.400750540802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474375618562e1" y3="1.988215061582e1" z3="4.522964501214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721377390133e1" y3="1.703711197374e1" z3="1.750439867181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598516218430e1" y3="1.773245272852e1" z3="1.232406454993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599285361337e1" y3="1.916280378350e1" z3="3.110054920196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720654707860e1" y3="1.982706610219e1" z3="-1.306809201618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967665167711e1" y3="1.705477525567e1" z3="1.951367720570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844008856206e1" y3="1.772933509740e1" z3="1.498305540491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843487155726e1" y3="1.913985958720e1" z3="5.425047111142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966755105746e1" y3="1.988140330422e1" z3="6.915735163041e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.454269916192e-2" y3="1.636895626162e1" z3="-1.425739826758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.553509187317e0" y3="1.709810331119e1" z3="-1.441627629634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292658895651e1" y3="1.703463200269e1" z3="-1.413183709385e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.678246818585e0" y3="1.439510791271e1" z3="-1.501031732891e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.020132025984e1" y3="1.440189268083e1" z3="-1.672617903292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.693389738962e1" y3="1.404267760882e1" z3="-1.722962971342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.235775246475e0" y3="1.001498784742e1" z3="-1.416383625292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.764241263299e0" y3="8.945676286684e0" z3="-1.492910079420e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348906998186e1" y3="9.899833519168e0" z3="-1.398218327535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.813849767728e0" y3="8.743125219052e0" z3="-1.360485202150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043611903068e1" y3="8.878297089493e0" z3="-1.376299908105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782863409711e1" y3="6.803927133806e0" z3="-1.392423054813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851403186815e0" y3="2.495942274361e0" z3="-1.305093124371e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.544483521375e0" y3="2.459171383267e0" z3="-1.322773320306e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394376752847e1" y3="2.526370000210e0" z3="-1.410691967644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350186370266e0" y3="1.390903462547e0" z3="-1.370932010246e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.942376212978e0" y3="1.044971154785e0" z3="-1.552418303537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659913294551e1" y3="4.781124902175e-1" z3="-1.435095215771e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0022,-.0288,.0506;-1.1687,.6807,.1064;-1.1417,2.1338,-.1291;.0654,2.8911,.1411;2.5396,-.0349,.2031;1.2945,.6839,-.1126;1.3003,2.1414,.0878;2.5349,2.8542,.309;4.9827,-.0169,.1347;3.731,.6979,.2524;3.7197,2.1357,.2395;4.9307,2.8524,-.0869;7.403,-.0292,-.0228;6.2162,.659,.0798;6.2204,2.0952,-.0916;7.4274,2.8568,.1943;9.8825,-.0117,.1643;8.6614,.7386,-.1746;8.642,2.1543,.2923;9.8543,2.8556,.3304;12.3089,-.008,.145;11.0795,.7115,.2765;11.0683,2.1503,.3432;12.2656,2.8658,.2767;14.7197,.0188,.0444;13.5165,.6999,.0674;13.4905,2.1756,-.093;14.7411,2.8988,.1724;17.2393,.0041,-.1475;15.9512,.7649,-.1044;15.9849,2.1823,.2189;17.2074,2.8391,.2868;19.7069,.016,.1309;18.4691,.7378,.1442;18.4239,2.1226,.217;19.6568,2.8739,-.0669;.0376,4.2588,.1224;-1.2096,4.9768,.151;-1.1992,6.3982,.255;.0242,7.0935,.2458;2.5097,4.2669,.2318;1.2837,4.967,.1246;1.2584,6.3774,.1484;2.4933,7.0696,.2177;4.9568,4.2832,.1911;3.7345,4.9631,.3112;3.7473,6.3746,.3215;4.9344,7.0721,.2221;7.3943,4.2601,.1566;6.1827,4.9758,.1909;6.1819,6.4042,.2395;7.396,7.0959,.1706;9.8541,4.2512,.1931;8.6104,4.9581,.1513;8.6065,6.3741,.1781;9.8391,7.0548,.1729;12.2846,4.2653,.2947;11.0774,4.9659,.2564;11.0414,6.3837,.2432;12.287,7.1059,.2967;14.7657,4.3156,.2015;13.5215,4.9948,.1957;13.5267,6.3964,.2462;14.7598,7.1041,.2723;17.2378,4.2782,.1846;16.0028,5.0137,.106;15.963,6.4249,.1122;17.1978,7.1638,-.1071;19.6718,4.3063,.1855;18.444,4.9814,.0994;18.4718,6.4166,-.1289;19.6875,7.1195,.1757;-.0149,8.4924,.1884;-1.2037,9.2154,.277;-1.2297,10.6433,.2115;-.0142,11.3685,.1657;2.4798,8.4445,.0209;1.2277,9.1773,-.1809;1.2399,10.6706,-.1229;2.4865,11.3668,.174;4.8471,8.4671,-.1326;3.6729,9.2496,.1097;3.6956,10.6847,.2519;4.9204,11.3809,.2115;7.371,8.5189,-.0845;6.1165,9.2506,-.2522;6.147,10.6659,.1516;7.3657,11.346,.206;9.8101,8.5003,-.049;8.5731,9.2573,.1618;8.616,10.6316,.2183;9.8617,11.3532,.1995;12.3055,8.4856,.2004;11.0724,9.214,-.1392;11.0902,10.6524,.1299;12.265,11.3756,.0975;14.7826,8.5215,.2598;13.5268,9.2006,-.026;13.5244,10.6818,-.1723;14.784,11.3866,.1294;17.2182,8.562,.2326;15.975,9.2485,.3312;15.9679,10.6866,.2778;17.2104,11.3747,.1502;19.6658,8.51,.2545;18.4314,9.2498,.2351;18.4291,10.6619,.161;19.6519,11.3528,.1247;-.0041,12.7597,.1399;-1.2422,13.4737,.1924;-1.2486,14.8746,.1739;-.0037,15.5562,-.2012;2.4974,12.7489,.1886;1.256,13.434,.0409;1.3201,14.905,-.2336;2.5039,15.6428,.253;4.9177,12.7998,.1598;3.6938,13.4855,.197;3.7034,14.9135,.2809;4.9356,15.6025,.3015;7.3769,12.7655,.2329;6.1654,13.4796,.2007;6.1618,14.8828,.2595;7.3833,15.5571,.243;9.8335,12.7539,.1728;8.5947,13.4624,.2295;8.5894,14.8743,.2369;9.8232,15.5908,.1094;12.2913,12.7783,.1184;11.0561,13.4653,.1035;11.0754,14.8963,.1946;12.3009,15.5696,.2504;14.7596,12.7878,.1712;13.5196,13.4828,.1736;13.5315,14.8998,.2419;14.7638,15.6307,.2607;17.2064,12.8091,.0514;15.9721,13.5197,.1376;15.9788,14.9487,.2261;17.2043,15.6485,.2311;19.639,12.7807,.1389;18.4404,13.5256,.1534;18.4347,14.9241,.2754;19.664,15.6139,.2475;.0011,17.0348,-.1891;-1.2477,17.7649,.111;-1.2092,19.1748,.0789;.0366,19.857,.07;2.4809,17.0273,.1576;1.2614,17.7405,.0263;1.2776,19.1318,.0543;2.5253,19.8344,.102;4.9122,16.9971,.2057;3.7135,17.6993,.1299;3.7369,19.1305,.0484;4.9719,19.8499,.0226;7.389,16.957,-.0863;6.1301,17.6757,-.1807;6.1864,19.1507,-.0284;7.3975,19.8357,.0186;9.846,17.0119,.1069;8.6239,17.7163,.0382;8.6383,19.1216,.0282;9.8617,19.843,.0553;12.3132,16.9589,-.1809;11.0626,17.7156,.0175;11.0774,19.1266,.0206;12.3076,19.857,.0264;14.7873,17.0218,.1931;13.5653,17.7059,-.1365;13.5353,19.171,-.034;14.7438,19.8822,.0452;17.2138,17.0371,.175;15.9852,17.7325,.1232;15.9929,19.1628,.0311;17.2065,19.8271,-.0131;19.6767,17.0548,.1951;18.4401,17.7293,.1498;18.4349,19.1399,.0543;19.6676,19.8814,.0692;-.0845,16.369,-1.4257;6.5535,17.0981,-1.4416;12.9266,17.0346,-1.4132;1.6782,14.3951,-1.501;10.2013,14.4019,-1.6726;16.9339,14.0427,-1.723;1.2358,10.015,-1.4164;6.7642,8.9457,-1.4929;13.4891,9.8998,-1.3982;3.8138,8.7431,-1.3605;10.4361,8.8783,-1.3763;17.8286,6.8039,-1.3924;-1.8514,2.4959,-1.3051;5.5445,2.4592,-1.3228;13.9438,2.5264,-1.4107;1.3502,1.3909,-1.3709;8.9424,1.045,-1.5524;16.5991,.4781,-1.4351;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="47">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.237407001683e-3" y3="-2.882000078363e-2" z3="5.060845544584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168655218055e0" y3="6.806775296430e-1" z3="1.063803634542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.141720998697e0" y3="2.133826606225e0" z3="-1.291196153343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.536514704191e-2" y3="2.891113586041e0" z3="1.410905595976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.539556293277e0" y3="-3.494036902458e-2" z3="2.031361218284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.294455045735e0" y3="6.839022163774e-1" z3="-1.126040896138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.300304204049e0" y3="2.141350112945e0" z3="8.780897079096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534885020662e0" y3="2.854243299711e0" z3="3.090036157517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.982664928282e0" y3="-1.694902221308e-2" z3="1.346910903977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730992156609e0" y3="6.978529297402e-1" z3="2.524063454112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719666263948e0" y3="2.135710221428e0" z3="2.395062334855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930679280520e0" y3="2.852442053433e0" z3="-8.690448246713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403010813931e0" y3="-2.916710889883e-2" z3="-2.278376299033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216192977603e0" y3="6.589701317494e-1" z3="7.981176958911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220419884630e0" y3="2.095180545400e0" z3="-9.163427139115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427427215490e0" y3="2.856842033186e0" z3="1.942618739068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882483043770e0" y3="-1.167034447071e-2" z3="1.643052293619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661386572733e0" y3="7.385668341346e-1" z3="-1.745528203678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641970875288e0" y3="2.154318367544e0" z3="2.922515219456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854292594023e0" y3="2.855586311972e0" z3="3.304212457061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230894658563e1" y3="-8.036630529109e-3" z3="1.449695501598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107954378902e1" y3="7.114634061324e-1" z3="2.765322091104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106825395705e1" y3="2.150286397321e0" z3="3.432407863180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226555207961e1" y3="2.865822633344e0" z3="2.766670972538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471969031409e1" y3="1.882529021055e-2" z3="4.442971718128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351647433212e1" y3="6.999314228545e-1" z3="6.740490277814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349047839088e1" y3="2.175638974239e0" z3="-9.300303731066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474114468841e1" y3="2.898830557943e0" z3="1.723944543390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723925690423e1" y3="4.139651673415e-3" z3="-1.474689527459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595116275791e1" y3="7.648827506395e-1" z3="-1.043584931670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598490607871e1" y3="2.182309767002e0" z3="2.189202228804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720739280497e1" y3="2.839131451261e0" z3="2.867609022244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970689059892e1" y3="1.597436945646e-2" z3="1.309415058472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846914455920e1" y3="7.378413966089e-1" z3="1.441952129008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842391863020e1" y3="2.122552758056e0" z3="2.170234105299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965682211230e1" y3="2.873911968545e0" z3="-6.693349130418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.762129281986e-2" y3="4.258770195184e0" z3="1.223886540251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209606811941e0" y3="4.976755299935e0" z3="1.509534561093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.199178272860e0" y3="6.398199750700e0" z3="2.550276478924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.418452165352e-2" y3="7.093508109951e0" z3="2.458182668404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509742092607e0" y3="4.266854703013e0" z3="2.318051776214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283675743094e0" y3="4.967048225026e0" z3="1.245731717251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258383160535e0" y3="6.377369155663e0" z3="1.484192169629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493316053959e0" y3="7.069573588649e0" z3="2.177024631876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956836758231e0" y3="4.283184304489e0" z3="1.910526066984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.734514759262e0" y3="4.963079990143e0" z3="3.112242121854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.747324962580e0" y3="6.374642675589e0" z3="3.214706043549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934420562073e0" y3="7.072149100906e0" z3="2.221284512553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394259985274e0" y3="4.260134178708e0" z3="1.566160123099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182672774423e0" y3="4.975751984849e0" z3="1.908667083975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181924587049e0" y3="6.404158664203e0" z3="2.394729609668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396042877003e0" y3="7.095865337966e0" z3="1.705705147025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854090365586e0" y3="4.251177466026e0" z3="1.931398100332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610370839501e0" y3="4.958128085332e0" z3="1.513175133862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606491111735e0" y3="6.374069708742e0" z3="1.781069182489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839119918976e0" y3="7.054834156934e0" z3="1.729143905338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228459337719e1" y3="4.265329863014e0" z3="2.947120383195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107737545054e1" y3="4.965883623358e0" z3="2.564000192007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104143274422e1" y3="6.383684067685e0" z3="2.432168464318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228701909582e1" y3="7.105919512964e0" z3="2.967322493499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476566666224e1" y3="4.315619156030e0" z3="2.015302252885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352146039356e1" y3="4.994753410341e0" z3="1.957072240379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352668278757e1" y3="6.396433705176e0" z3="2.462008197190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475975910887e1" y3="7.104081114603e0" z3="2.722669657244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723779356410e1" y3="4.278184383042e0" z3="1.846293648646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600282349719e1" y3="5.013650081144e0" z3="1.060270138761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596296398272e1" y3="6.424928835134e0" z3="1.121967156893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719784442807e1" y3="7.163798857284e0" z3="-1.071079255147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967177184218e1" y3="4.306312386196e0" z3="1.855028031451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844400675613e1" y3="4.981368984766e0" z3="9.935601165823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847177666437e1" y3="6.416571130637e0" z3="-1.289498516883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968746567148e1" y3="7.119451038434e0" z3="1.757288764965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.489077438293e-2" y3="8.492399257503e0" z3="1.883597638531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203729642654e0" y3="9.215387071384e0" z3="2.769786123822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229653561074e0" y3="1.064326263401e1" z3="2.115373901617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.416498926530e-2" y3="1.136852340796e1" z3="1.656888015797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479823590738e0" y3="8.444469776279e0" z3="2.089874047930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227711325109e0" y3="9.177272831997e0" z3="-1.809335148118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239921408683e0" y3="1.067056108627e1" z3="-1.229248813858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486511585977e0" y3="1.136682460185e1" z3="1.740448271884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.847114359243e0" y3="8.467117080572e0" z3="-1.325793870579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.672896978556e0" y3="9.249618945165e0" z3="1.096989690441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695589876073e0" y3="1.068468947232e1" z3="2.519306349153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920404634526e0" y3="1.138089052019e1" z3="2.114643448635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371023392590e0" y3="8.518928852846e0" z3="-8.448947022146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116477117428e0" y3="9.250606444246e0" z3="-2.522131798435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146971219566e0" y3="1.066587451305e1" z3="1.516330881114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365658371930e0" y3="1.134600466798e1" z3="2.060045758015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810074080718e0" y3="8.500329521894e0" z3="-4.899103482318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573089055687e0" y3="9.257288655104e0" z3="1.618064105685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615974668853e0" y3="1.063156173572e1" z3="2.183131608946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861738877203e0" y3="1.135321248783e1" z3="1.995357360199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230549671461e1" y3="8.485598983259e0" z3="2.004236598879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107244747592e1" y3="9.214023163552e0" z3="-1.392342307568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109016196957e1" y3="1.065235876890e1" z3="1.298740765413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226503765833e1" y3="1.137557078375e1" z3="9.751706769888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478255192645e1" y3="8.521487535070e0" z3="2.597601042547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352684889938e1" y3="9.200602025487e0" z3="-2.602212389560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352436687268e1" y3="1.068184721794e1" z3="-1.722812373830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478398462149e1" y3="1.138662247170e1" z3="1.293590864317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721822724648e1" y3="8.561978068381e0" z3="2.325546639162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597503254081e1" y3="9.248543244169e0" z3="3.311637970368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596793300824e1" y3="1.068659152709e1" z3="2.778465550579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721044081945e1" y3="1.137468501883e1" z3="1.502406483623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966584553033e1" y3="8.509970895371e0" z3="2.545493084856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843144409350e1" y3="9.249841064777e0" z3="2.350990380769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842912618888e1" y3="1.066190895304e1" z3="1.610003844308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965187816499e1" y3="1.135276842746e1" z3="1.247322312927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.107445144299e-3" y3="1.275970094597e1" z3="1.399095528210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.242218855607e0" y3="1.347371647709e1" z3="1.924118219143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248646719268e0" y3="1.487463226526e1" z3="1.738988822283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.714381254434e-3" y3="1.555623130655e1" z3="-2.012378333443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497381163741e0" y3="1.274889586826e1" z3="1.886388438120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256026910667e0" y3="1.343403291498e1" z3="4.089580262287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320052442567e0" y3="1.490503946024e1" z3="-2.336087063911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503882514720e0" y3="1.564280100622e1" z3="2.530497847090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917670932486e0" y3="1.279975617335e1" z3="1.597851690248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693789048119e0" y3="1.348547113581e1" z3="1.970254929235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703448062116e0" y3="1.491347693775e1" z3="2.808628166501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935605691842e0" y3="1.560250113640e1" z3="3.015045330889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376919202676e0" y3="1.276551106928e1" z3="2.329301672033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165411161836e0" y3="1.347963402776e1" z3="2.007083251535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161817307473e0" y3="1.488279786226e1" z3="2.595185910512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383316871672e0" y3="1.555711701452e1" z3="2.430374209502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833486191962e0" y3="1.275387900329e1" z3="1.727907012030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594656925614e0" y3="1.346235288479e1" z3="2.294518037326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589368090385e0" y3="1.487425475992e1" z3="2.368581616518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823224336668e0" y3="1.559080417640e1" z3="1.094034316848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229133608495e1" y3="1.277833347515e1" z3="1.183647163724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105611300372e1" y3="1.346532982740e1" z3="1.034782983599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107537924465e1" y3="1.489634151190e1" z3="1.946331542525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230090816659e1" y3="1.556959113565e1" z3="2.503776306237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475957805440e1" y3="1.278778252072e1" z3="1.711532957986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351960608143e1" y3="1.348282016395e1" z3="1.735620958266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353148325061e1" y3="1.489975462805e1" z3="2.418584173562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476380563207e1" y3="1.563066777877e1" z3="2.607086798596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720644637084e1" y3="1.280913358442e1" z3="5.140783498226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597210790403e1" y3="1.351971969623e1" z3="1.375560845307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597877319064e1" y3="1.494873316122e1" z3="2.261426163794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720433715171e1" y3="1.564850016962e1" z3="2.311218650040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963896291289e1" y3="1.278072080433e1" z3="1.388797793678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844039232175e1" y3="1.352557830831e1" z3="1.533980704338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843468396753e1" y3="1.492408446307e1" z3="2.754156330567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966398204000e1" y3="1.561388140619e1" z3="2.475144066615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.141930179996e-3" y3="1.703480592494e1" z3="-1.890794804129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.247718136062e0" y3="1.776487242177e1" z3="1.110182802301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209159618408e0" y3="1.917479892309e1" z3="7.885119882729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.662988607897e-2" y3="1.985696462881e1" z3="7.002971432172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480876350226e0" y3="1.702733344022e1" z3="1.576375938719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261355959759e0" y3="1.774050238171e1" z3="2.634508996602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277630319156e0" y3="1.913184387305e1" z3="5.429563915182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.525296068002e0" y3="1.983442985331e1" z3="1.019505402334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912214992988e0" y3="1.699706911578e1" z3="2.056717973692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713543303655e0" y3="1.769931525341e1" z3="1.298679099828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.736864245588e0" y3="1.913047262823e1" z3="4.840337296482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.971877371107e0" y3="1.984987088222e1" z3="2.255213299431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388964613364e0" y3="1.695695615262e1" z3="-8.632135504547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130147673892e0" y3="1.767568847878e1" z3="-1.806753887982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186407030941e0" y3="1.915068731381e1" z3="-2.841086514551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397523083858e0" y3="1.983568225428e1" z3="1.862511516675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846022340524e0" y3="1.701186341667e1" z3="1.069424647298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623873979740e0" y3="1.771626539238e1" z3="3.822603785976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638274556584e0" y3="1.912164676723e1" z3="2.822916244243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861728628033e0" y3="1.984296827101e1" z3="5.533286107938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231322895301e1" y3="1.695889935165e1" z3="-1.809215556998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106263441755e1" y3="1.771564856530e1" z3="1.751565921721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107735817212e1" y3="1.912658504406e1" z3="2.057481164828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230756037886e1" y3="1.985700101184e1" z3="2.637675194720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478731661660e1" y3="1.702178289201e1" z3="1.931489415923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356528173684e1" y3="1.770588012739e1" z3="-1.364667114860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353529283308e1" y3="1.917104678257e1" z3="-3.400750540802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474375618562e1" y3="1.988215061582e1" z3="4.522964501214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721377390133e1" y3="1.703711197374e1" z3="1.750439867181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598516218430e1" y3="1.773245272852e1" z3="1.232406454993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599285361337e1" y3="1.916280378350e1" z3="3.110054920196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720654707860e1" y3="1.982706610219e1" z3="-1.306809201618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967665167711e1" y3="1.705477525567e1" z3="1.951367720570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844008856206e1" y3="1.772933509740e1" z3="1.498305540491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843487155726e1" y3="1.913985958720e1" z3="5.425047111142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966755105746e1" y3="1.988140330422e1" z3="6.915735163041e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.454269916192e-2" y3="1.636895626162e1" z3="-1.425739826758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.553509187317e0" y3="1.709810331119e1" z3="-1.441627629634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292658895651e1" y3="1.703463200269e1" z3="-1.413183709385e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.678246818585e0" y3="1.439510791271e1" z3="-1.501031732891e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.020132025984e1" y3="1.440189268083e1" z3="-1.672617903292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.693389738962e1" y3="1.404267760882e1" z3="-1.722962971342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.235775246475e0" y3="1.001498784742e1" z3="-1.416383625292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.764241263299e0" y3="8.945676286684e0" z3="-1.492910079420e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348906998186e1" y3="9.899833519168e0" z3="-1.398218327535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.813849767728e0" y3="8.743125219052e0" z3="-1.360485202150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043611903068e1" y3="8.878297089493e0" z3="-1.376299908105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782863409711e1" y3="6.803927133806e0" z3="-1.392423054813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851403186815e0" y3="2.495942274361e0" z3="-1.305093124371e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.544483521375e0" y3="2.459171383267e0" z3="-1.322773320306e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394376752847e1" y3="2.526370000210e0" z3="-1.410691967644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350186370266e0" y3="1.390903462547e0" z3="-1.370932010246e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.942376212978e0" y3="1.044971154785e0" z3="-1.552418303537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659913294551e1" y3="4.781124902175e-1" z3="-1.435095215771e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0022,-.0288,.0506;-1.1687,.6807,.1064;-1.1417,2.1338,-.1291;.0654,2.8911,.1411;2.5396,-.0349,.2031;1.2945,.6839,-.1126;1.3003,2.1414,.0878;2.5349,2.8542,.309;4.9827,-.0169,.1347;3.731,.6979,.2524;3.7197,2.1357,.2395;4.9307,2.8524,-.0869;7.403,-.0292,-.0228;6.2162,.659,.0798;6.2204,2.0952,-.0916;7.4274,2.8568,.1943;9.8825,-.0117,.1643;8.6614,.7386,-.1746;8.642,2.1543,.2923;9.8543,2.8556,.3304;12.3089,-.008,.145;11.0795,.7115,.2765;11.0683,2.1503,.3432;12.2656,2.8658,.2767;14.7197,.0188,.0444;13.5165,.6999,.0674;13.4905,2.1756,-.093;14.7411,2.8988,.1724;17.2393,.0041,-.1475;15.9512,.7649,-.1044;15.9849,2.1823,.2189;17.2074,2.8391,.2868;19.7069,.016,.1309;18.4691,.7378,.1442;18.4239,2.1226,.217;19.6568,2.8739,-.0669;.0376,4.2588,.1224;-1.2096,4.9768,.151;-1.1992,6.3982,.255;.0242,7.0935,.2458;2.5097,4.2669,.2318;1.2837,4.967,.1246;1.2584,6.3774,.1484;2.4933,7.0696,.2177;4.9568,4.2832,.1911;3.7345,4.9631,.3112;3.7473,6.3746,.3215;4.9344,7.0721,.2221;7.3943,4.2601,.1566;6.1827,4.9758,.1909;6.1819,6.4042,.2395;7.396,7.0959,.1706;9.8541,4.2512,.1931;8.6104,4.9581,.1513;8.6065,6.3741,.1781;9.8391,7.0548,.1729;12.2846,4.2653,.2947;11.0774,4.9659,.2564;11.0414,6.3837,.2432;12.287,7.1059,.2967;14.7657,4.3156,.2015;13.5215,4.9948,.1957;13.5267,6.3964,.2462;14.7598,7.1041,.2723;17.2378,4.2782,.1846;16.0028,5.0137,.106;15.963,6.4249,.1122;17.1978,7.1638,-.1071;19.6718,4.3063,.1855;18.444,4.9814,.0994;18.4718,6.4166,-.1289;19.6875,7.1195,.1757;-.0149,8.4924,.1884;-1.2037,9.2154,.277;-1.2297,10.6433,.2115;-.0142,11.3685,.1657;2.4798,8.4445,.0209;1.2277,9.1773,-.1809;1.2399,10.6706,-.1229;2.4865,11.3668,.174;4.8471,8.4671,-.1326;3.6729,9.2496,.1097;3.6956,10.6847,.2519;4.9204,11.3809,.2115;7.371,8.5189,-.0845;6.1165,9.2506,-.2522;6.147,10.6659,.1516;7.3657,11.346,.206;9.8101,8.5003,-.049;8.5731,9.2573,.1618;8.616,10.6316,.2183;9.8617,11.3532,.1995;12.3055,8.4856,.2004;11.0724,9.214,-.1392;11.0902,10.6524,.1299;12.265,11.3756,.0975;14.7826,8.5215,.2598;13.5268,9.2006,-.026;13.5244,10.6818,-.1723;14.784,11.3866,.1294;17.2182,8.562,.2326;15.975,9.2485,.3312;15.9679,10.6866,.2778;17.2104,11.3747,.1502;19.6658,8.51,.2545;18.4314,9.2498,.2351;18.4291,10.6619,.161;19.6519,11.3528,.1247;-.0041,12.7597,.1399;-1.2422,13.4737,.1924;-1.2486,14.8746,.1739;-.0037,15.5562,-.2012;2.4974,12.7489,.1886;1.256,13.434,.0409;1.3201,14.905,-.2336;2.5039,15.6428,.253;4.9177,12.7998,.1598;3.6938,13.4855,.197;3.7034,14.9135,.2809;4.9356,15.6025,.3015;7.3769,12.7655,.2329;6.1654,13.4796,.2007;6.1618,14.8828,.2595;7.3833,15.5571,.243;9.8335,12.7539,.1728;8.5947,13.4624,.2295;8.5894,14.8743,.2369;9.8232,15.5908,.1094;12.2913,12.7783,.1184;11.0561,13.4653,.1035;11.0754,14.8963,.1946;12.3009,15.5696,.2504;14.7596,12.7878,.1712;13.5196,13.4828,.1736;13.5315,14.8998,.2419;14.7638,15.6307,.2607;17.2064,12.8091,.0514;15.9721,13.5197,.1376;15.9788,14.9487,.2261;17.2043,15.6485,.2311;19.639,12.7807,.1389;18.4404,13.5256,.1534;18.4347,14.9241,.2754;19.664,15.6139,.2475;.0011,17.0348,-.1891;-1.2477,17.7649,.111;-1.2092,19.1748,.0789;.0366,19.857,.07;2.4809,17.0273,.1576;1.2614,17.7405,.0263;1.2776,19.1318,.0543;2.5253,19.8344,.102;4.9122,16.9971,.2057;3.7135,17.6993,.1299;3.7369,19.1305,.0484;4.9719,19.8499,.0226;7.389,16.957,-.0863;6.1301,17.6757,-.1807;6.1864,19.1507,-.0284;7.3975,19.8357,.0186;9.846,17.0119,.1069;8.6239,17.7163,.0382;8.6383,19.1216,.0282;9.8617,19.843,.0553;12.3132,16.9589,-.1809;11.0626,17.7156,.0175;11.0774,19.1266,.0206;12.3076,19.857,.0264;14.7873,17.0218,.1931;13.5653,17.7059,-.1365;13.5353,19.171,-.034;14.7438,19.8822,.0452;17.2138,17.0371,.175;15.9852,17.7325,.1232;15.9929,19.1628,.0311;17.2065,19.8271,-.0131;19.6767,17.0548,.1951;18.4401,17.7293,.1498;18.4349,19.1399,.0543;19.6676,19.8814,.0692;-.0845,16.369,-1.4257;6.5535,17.0981,-1.4416;12.9266,17.0346,-1.4132;1.6782,14.3951,-1.501;10.2013,14.4019,-1.6726;16.9339,14.0427,-1.723;1.2358,10.015,-1.4164;6.7642,8.9457,-1.4929;13.4891,9.8998,-1.3982;3.8138,8.7431,-1.3605;10.4361,8.8783,-1.3763;17.8286,6.8039,-1.3924;-1.8514,2.4959,-1.3051;5.5445,2.4592,-1.3228;13.9438,2.5264,-1.4107;1.3502,1.3909,-1.3709;8.9424,1.045,-1.5524;16.5991,.4781,-1.4351;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.8429953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.7968662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9676760</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37834.9911789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35592.7010088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9503326</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.1320086</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.5696241</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6115120</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.5791728</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.1142908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5404691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0783529</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.5052696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2630120</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2532691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.3983253</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0759112</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.5201071</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35822.9672599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1776395</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2701221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35823.8140216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1390440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2998373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.4275974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1952973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0702696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.6357679</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1828634</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.1474293</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.0399027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3312682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0380744</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.3244817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2389304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4449307</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.4072623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0986783</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0145964</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.0245469</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3012431</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2614144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6191574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2246843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0268893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.7009143</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2762380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9559945</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.2211225</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2703268</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9570148</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.5658255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2789246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9352204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.0399509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2746269</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2629541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.3139287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1303084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9229691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.4169749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2551373</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9186728</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.4595371</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2518055</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9182041</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6109246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2543272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9232803</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.5970362</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2552438</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9221840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.3973026</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2525787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9127783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6523917</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2608349</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8875370</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9806788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2314265</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8921331</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9192296</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2480345</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8866907</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0038694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2460119</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8809707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0201036</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2411558</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8850839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9707535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2438321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8834994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9797747</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2445276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="33">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8862604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9594979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2452466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="34">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8841083</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9611629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2428492</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="35">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8838641</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9647996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2455873</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="36">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9579656</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2450762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="37">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8846113</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9547813</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2449341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="38">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8842702</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9550001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2442377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="39">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9552462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2445068</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="40">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844098</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9550400</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2448142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="41">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8843745</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9550477</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2448039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="42">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844465</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9541489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2448141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="43">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844363</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9542607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2447710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="44">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9539772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2447168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="45">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844629</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9538216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2447562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="46">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8844640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9536111</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2447489</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.884760</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.916711269956e0 -1.841283598745e-1 3.700666178367e-1 -9.681665772815e-1 7.738783972221e-1 -1.144786843699e-1 -6.240487406014e-2 -5.676924350997e-1 5.913617409403e-1 -6.676213241818e-2 -1.118421240285e0 -3.313218658297e-1 -9.952239080937e-2 3.665711346451e-1 -4.296976069669e-1 -4.919168341150e-1 -1.923955550821e-1 -6.348179467763e-2 -2.953764191038e-1 4.107907680616e-1 -1.110477670083e0 -3.337819384468e-2 -3.219732674069e-1 -3.043941391895e-1 -6.920801580945e-1 5.627525160565e-1 1.638659860204e-1 6.447956562700e-1 -5.138366406592e-2 -4.754147386568e-1 -3.848706775350e-1 -7.817778214975e-1 1.454400030345e-2 -7.611271433069e-2 1.940560566790e-1 5.283308428142e-1 1.958652928527e-1 2.674719486412e-1 5.860690048587e-1 -5.723370561376e-1 -2.688349851079e-1 1.040796827219e-1 4.426389328078e-1 5.232862191921e-1 -2.702903968913e-1 5.207298644718e-1 -6.723398141182e-1 -1.994119105597e-1 3.339202592418e-1 1.501394492310e-1 
2.492586704449e-3 4.366107378864e-1 1.775501116800e-1 -1.143436320283e0 -1.494616932171e0 -1.503300524037e-1 -6.011667504679e-1 1.669610812749e-1 1.059101786695e-1 3.836400746887e-2 -5.795895649928e-1 5.247273606533e-1 1.955378252245e-1 -1.110586410927e-1 -7.830596999462e-1 -2.979110820578e-1 6.254406744551e-1 -2.510363565251e-1 2.860615402597e-2 -5.389534686226e-1 -1.570887288429e-1 -3.406012250643e-3 -3.253132945662e-1 1.754686262462e-2 6.122818431505e-2 4.275491433928e-2 1.866124417017e-1 5.552966420922e-1 4.432034206566e-1 -6.100849438784e-1 -4.840980036843e-1 1.002949692910e0 -8.131496597453e-1 -1.036634097095e0 -3.807924730257e-1 5.857877422571e-1 -8.377583526311e-1 7.046265872252e-1 -1.575427807198e-1 -1.090546396209e0 -3.823904644073e-1 4.140772429859e-2 3.846723525789e-2 -5.617678225431e-1 7.403749537230e-1 -3.291566084953e-1 -6.969944705202e-1 5.383032321188e-1 -1.637965441298e-1 1.773499079063e-1 1.898438857142e-1 -1.774706733152e-1 7.549644364921e-1 -4.615708254484e-1 -1.571886744449e-1 
-7.700194331919e-1 -3.376327827161e-1 7.177841870674e-1 -2.713573625613e-2 3.124640654237e-1 2.009928291913e-1 -1.329080341252e-1 -9.474462684500e-2 2.711145321587e-1 -7.535268437795e-1 1.771529080270e-2 -2.073734349635e-1 -2.579442563395e-1 1.849202491977e-1 -2.151631301643e-1 -2.608264424978e-1 -7.230476512258e-2 2.642144007638e-1 -2.241139507391e-1 5.220558823065e-1 4.864834861600e-1 6.190063675908e-1 -4.982545365455e-1 3.237821244499e-1 -2.443416823051e-1 -9.523250736663e-2 7.167018895161e-3 2.500316451797e-1 1.381864309818e-1 8.073028314003e-2 4.722551482133e-1 1.025721906721e-1 1.511507108353e-2 -9.314449159078e-1 -1.732426034679e-2 -7.969082356262e-2 4.116341377705e-1 3.248594054867e-2 -1.664392253860e-1 5.210799664287e-1 -4.371829528948e-1 8.730409177784e-2 -1.087455341301e0 1.784936644642e-1 2.590673555342e-1 -2.988544316956e-1 -3.211613846138e-1 -2.191672552508e-1 -1.119243476906e-1 -3.001900731410e-1 -4.429859702198e-1 -5.434767196314e-1 6.909152519761e-1 7.192531639709e-1 8.162462597253e-1 
3.698482892557e-2 4.271845552103e-1 -2.066495961268e-1 -1.468679443241e-2 -7.078497709495e-2 -2.165994631707e-1 6.921969170514e-1 -2.166987034097e-1 3.506026044148e-1 1.972372254740e-1 -3.971365186277e-1 -7.325741950599e-1 6.821483823258e-2 1.220291138697e-1 6.301778456180e-1 1.978001838862e-2 1.025935450550e-1 1.274311767335e-1 4.626764585608e-1 -2.755343656067e-1 -3.009714878758e-1 8.074933245902e-1 -6.476713008922e-2 6.622733435817e-1 -1.324346703918e-2 5.798386727442e-1 -1.356593215754e-1 -1.562933571175e-1 3.921279206042e-1 -2.764503444950e-1 3.712685194059e-1 -2.350103622699e-1 -2.803095975710e-1 4.264519290125e-1 -2.975201909202e-1 -5.770308340790e-1 -3.215737627416e-1 5.917943183395e-1 6.778548033850e-1 -9.993983172812e-1 2.762855876112e-1 -1.034400289199e0 -2.882917120048e-1 -3.132627689584e-1 6.462864112588e-1 -2.533703480419e-2 -5.375400677802e-1 -2.136525526945e-1 -4.993136744727e-1 7.203659304408e-1 2.414373487551e-2 -9.061641523343e-1 -5.483471624202e-1 1.051486493875e0 -8.308002441620e-2 
2.670054857400e-1 8.450391551864e-1 -1.671994381350e-2 -4.658223302435e-1 -8.430580225862e-1 1.329120201903e-1 -3.157068014395e-1 -1.308721406370e-2 3.293592243021e-1 -1.763389579402e-1 -2.056595626821e-1 4.198735043754e-2 -2.436841805271e-1 -6.983057828960e-1 4.640148140258e-1 1.663999180669e0 -1.794593441502e-1 2.621423904455e-1 -1.906587690570e-1 1.184925001442e-1 -1.409300895333e-1 1.377961193802e-1 4.544324397896e-1 -2.613237309636e-1 2.188249164507e-1 4.464495321654e-1 3.793309849058e-1 -4.278316747275e-1 -7.676622582068e-1 1.907104444372e-1 -7.437236389744e-1 -5.367531897533e-2 -1.440957350783e-1 -1.725989008982e-1 1.055218111629e-1 -2.422217612096e-1 3.783183168338e-2 6.869102189895e-2 -2.391327332959e-1 -6.739950627444e-1 -7.396134253261e-1 1.638098359998e-1 -3.405755969670e-1 -2.788771869975e-1 2.655589923596e-1 -3.952672914917e-1 -1.106299709579e-1 -2.781854651003e-1 2.507768194350e-3 -6.804652141675e-1 -2.919037953209e-1 -3.903429724903e-1 9.835230258832e-1 -3.049734328592e-2 -9.947683166898e-2 
-2.814791123175e-1 6.903682503750e-2 -2.219868931347e-1 -5.119501882577e-1 -9.931024336565e-3 1.162645480438e-1 -7.494255348847e-1 -2.368306916513e-1 -5.419758727176e-1 1.285431700867e0 6.822820226841e-1 5.990513360671e-1 -2.947918144059e-1 6.197695283933e-1 -1.299484764827e-1 3.851471131005e-1 -4.548033088155e-1 -1.826157684795e-1 -4.884537151936e-1 1.761554190996e-1 -1.462403573749e-1 6.903747499898e-1 -1.461120017373e-1 -4.622526140460e-1 1.407271345663e-1 3.414401007205e-2 1.963375765555e-1 -9.885934219329e-1 5.270868054266e-2 -1.839006960571e-1 -4.171520460456e-1 7.888449767950e-1 2.199384035431e-2 3.831031473610e-1 4.014698794275e-2 -4.431246361862e-1 9.698262240374e-1 -6.239591520444e-1 -6.449662355399e-1 -2.259834878209e-1 4.540297735591e-1 5.219440142059e-2 2.640043966266e-1 6.330846659293e-1 -9.119073408929e-2 1.313989716677e-1 -5.255418770714e-1 -6.839918185450e-2 -4.179108958233e-1 8.862543552505e-2 2.949487931246e-1 6.121883487953e-1 4.463875029465e-1 4.013139041474e-1 -1.665889266743e-1 
-1.807412691957e-1 -2.610462558807e-1 3.830038204757e-1 3.010448651833e-1 -4.374688197502e-2 5.574449119293e-1 1.835068563752e-1 -4.205103870677e-1 -4.603541325093e-1 9.112877367779e-1 -3.856480616014e-1 -2.831386650760e-1 5.468032544414e-1 8.948185370371e-2 3.133088170379e-1 1.697836276094e0 -1.077034892142e0 5.174867124708e-1 -1.487465960030e0 3.723902764875e-1 -3.296659061949e-1 -6.097926544690e-1 -2.432021610719e-1 2.959774728657e-1 -5.309020437434e-1 6.673733191793e-1 3.537435855689e-1 1.722663446010e-1 3.862079758664e-1 -2.101605335491e-1 1.251067053424e-1 2.093594977048e-1 -3.662676452599e-1 -9.075873753735e-2 -1.618045886248e-1 2.336591852448e-1 -4.512729877417e-2 1.369438134916e-1 -7.452432360712e-1 2.213780042587e-1 2.533131554485e-1 -4.887974055365e-2 -2.529180005286e-1 8.329238972779e-2 1.450513970703e-1 1.748113633866e-1 -3.345075089073e-2 1.258877610127e-1 -5.053364342198e-1 3.894530194351e-1 4.961828130787e-2 -3.340192201878e-2 3.369852771993e-1 1.709341205639e-1 -4.489094235954e-1 
1.603526301986e-1 4.706870197912e-1 -8.651456108250e-1 -9.897786590407e-1 -2.371680944459e-1 2.840402370400e-1 2.811864946437e-1 -8.250421113049e-2 1.443867225336e-1 3.305932262317e-1 -1.643108891991e-1 -6.128252694893e-1 -7.187936045317e-1 6.367501545398e-2 -2.122188219467e-1 7.397771617248e-2 -4.460667157244e-1 3.261494737649e-1 -1.344851838430e-1 3.793094206762e-1 -3.068423162235e-2 6.319340738923e-2 -4.832484655686e-1 -1.869427548372e-1 4.305967014580e-2 -3.286701068131e-1 -3.896849349888e-1 -4.714421180137e-2 4.384357952611e-1 -7.840446968211e-2 -1.797827097643e-1 3.396758117756e-1 1.774749297123e-1 -6.696285037654e-1 4.591555708856e-1 -4.837864835176e-1 1.066517620041e-1 1.688448566746e-1 -7.668101174898e-1 3.369544561156e-1 2.297798927981e-1 -1.834782164321e-1 4.133078935477e-1 -7.810684580967e-2 -8.355097223624e-1 2.020598281171e-1 3.948453985074e-1 2.596981745313e-1 -2.211183041714e-1 3.141131232186e-1 -1.853603395011e-2 -1.898389998008e-2 -2.788415081215e-1 1.151431402011e0 1.038539809916e0 
8.372683893414e-1 -8.223060592726e-3 -6.878953545608e-2 -4.586927014745e-1 -4.500689203052e-1 2.514133888780e-1 -3.251853315073e-1 -4.446878548129e-1 -9.448719109171e-2 -3.489210023494e-1 -1.493945022936e-1 2.465273138158e-1 3.038977429931e-1 7.190893854755e-1 1.341257615228e-1 -2.693944710071e-1 -3.951297099060e-1 3.974360879206e-2 -6.155910369814e-2 -8.661418633046e-2 3.186091130453e-1 -3.234013043407e-1 -1.632010235032e-1 2.342968406247e-1 4.746903934755e-1 1.217975766814e0 3.100366553919e-1 2.301184061229e-1 -2.514495271693e-1 1.870390506821e-1 -3.593093350339e-1 -3.739675757274e-1 3.908467301145e-1 6.195290802514e-2 1.070018838395e-1 -9.828464250169e-1 -5.041519168166e-1 1.046028257065e0 -6.085497433094e-2 -2.571596339022e-1 -5.537131831353e-1 -2.495279116911e-1 -2.136234235667e-2 -1.413783928811e-1 -4.322283501330e-1 1.773306075042e-2 5.620375941258e-1 -4.561475521377e-1 2.697957758410e-1 5.730834238140e-1 -2.681169926307e-1 -5.690830143828e-2 -5.260373248852e-1 -1.363075527107e-1 -5.695349417480e-3 
-2.115387023511e-2 3.449727303106e-1 -1.794426080131e0 -2.969933619462e-1 1.773274447087e0 -1.631742838014e-1 2.394529522448e-1 -5.194924624166e-2 1.849626181155e-1 -4.028390734001e-1 2.428669144060e-2 2.782839714848e-1 -5.860866990235e-1 -1.589688890714e-2 -1.087387029286e-1 3.855181614078e-1 -3.848458180929e-1 7.095571622433e-2 6.748488473242e-1 -7.989092219556e-1 -8.954619006070e-2 -2.611137573928e-1 -1.053735676687e-1 1.291815676191e-1 -5.384768019302e-1 -2.956778324342e-1 -6.191774782802e-2 1.296347768349e-1 2.493868975723e-1 3.339753612267e-2 7.174968585312e-1 2.881804667867e-1 -4.222140994921e-1 -3.934890510860e-1 5.560159281357e-2 5.691219832005e-2 2.190693446532e-1 1.637398011474e-1 -2.139681099524e-1 -7.528424699948e-1 -7.561065631716e-2 2.453842161384e-1 9.798681892521e-1 2.211447975605e-2 6.013638612865e-1 2.461328557916e-1 2.120726734154e-1 1.253457108727e-1 -8.942658613127e-1 2.306300891605e-1 -3.945861288935e-1 -8.175708883691e-1 -1.140040184426e0 1.724025484326e0 7.488464007210e-1 
8.066586577693e-1 1.273954029774e0 1.791248677837e0 -1.197097936975e0 -1.509553954928e0 -1.155157184188e0 5.732613582761e-1 7.282840168428e-1 1.314708282790e0 1.390673035640e0 -9.104299891282e-1 -1.269995074868e0 9.082488378090e-1 -1.996559872299e-1 -6.813920384687e-1 3.235328834157e-1 5.814842885792e-1 -4.433664577778e-1 7.912893539252e-1 4.504738342205e-1 -2.550788002580e-1 8.149908655754e-1 2.224882142859e0 6.073674938410e-1 -4.229103715401e-3 -2.139777465695e-1 -5.721835334903e-1 4.442588299849e-2 1.817641993736e-1 3.784706241475e-1 4.133682215418e-1 4.913718282473e-2 3.423501401144e-1 -1.191732099849e0 9.031472999417e-2 2.126310984776e-1 -5.216356308010e-1 4.838675095059e-1 8.133088509014e-2 8.716265062129e-1 3.288582143978e-2 6.724304160862e-1 1.001637295650e0 -7.246787664091e-1 -2.807890872279e-1 1.015736051660e0 1.387030034800e-1 -6.576371729564e-2 1.458468262152e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.669047088428e-2 -1.702018734581e-1 -9.471946851370e-4</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.224882142859e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.213532625254e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.224882142859e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017070005142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883234638702e-1 5.132641569946e-1 4.526579369605e-1 7.530005938995e-1 4.515851052201e-1 5.180163104566e-1 1.822825012908e-1 4.938072775425e-1 4.934488153387e-2 3.514636703330e-2 3.797405837827e-3 2.905265375360e-2 4.679135074884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017638820261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861205043324e-1 5.134751636566e-1 4.666459412095e-1 7.539212741993e-1 4.579065341480e-1 4.763370936629e-1 1.853270402362e-1 5.158080951307e-1 4.503415086357e-2 2.604737721507e-2 4.464993404750e-3 3.653698352701e-2 5.001366867519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997108691144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022597760619e-1 5.782518154136e-1 3.852888502642e-1 6.047582161946e-1 3.846999741154e-1 5.440401225795e-1 2.939419181580e-1 5.133751576661e-1 5.160321654051e-2 6.213211697551e-2 6.003038719722e-2 6.053119841441e-2 5.619594156260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034125898491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048337215896e-1 5.027055828288e-1 4.523133271618e-1 7.748427899719e-1 4.796624831905e-1 5.141787219420e-1 1.785284626627e-1 4.640545753635e-1 5.089249934940e-2 3.507614241244e-2 6.265135742069e-3 2.538213562284e-2 4.539032065358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009389330600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934197888494e-1 5.148343402267e-1 4.639120938290e-1 7.493349772823e-1 4.683787140539e-1 5.043699835829e-1 1.746787164207e-1 4.790442282157e-1 4.844623289696e-2 3.411377979837e-2 5.431376053946e-3 2.656061563146e-2 4.686448375864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984439628422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.766006569616e-1 6.002740339340e-1 3.784871018712e-1 5.793208150077e-1 3.872293303967e-1 5.182343999876e-1 2.946454563098e-1 5.495821529787e-1 5.708386371607e-2 6.396125249363e-2 6.520418631153e-2 6.441275397954e-2 4.940362447409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928961791268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.111989060927e-1 5.896915669697e-1 4.157536401953e-1 5.640743962267e-1 4.079308282105e-1 5.187961379605e-1 2.421361982461e-1 5.425475172976e-1 5.056309732178e-2 4.101656764150e-2 4.920239455530e-2 4.972157553329e-2 4.632896501676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020973057875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827898857877e-1 5.142910907029e-1 4.577602986608e-1 7.794665526105e-1 4.522217456145e-1 4.986050434377e-1 1.809728538380e-1 4.906277868330e-1 4.825790402265e-2 3.268864697034e-2 4.870767931675e-3 3.024825187362e-2 4.817222959184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988444382131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819311817021e-1 5.167783245587e-1 4.555761322006e-1 7.497288555211e-1 4.357732547722e-1 5.007954574224e-1 1.778169414742e-1 5.060176946682e-1 4.810359647439e-2 3.260184398511e-2 3.263687551350e-3 3.385178769682e-2 4.620562410407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996398761713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858871538003e-1 5.154108761457e-1 4.461447271068e-1 7.602173644475e-1 4.631933105905e-1 4.930399440217e-1 1.764773772367e-1 4.929077623678e-1 4.587373385944e-2 3.143822594543e-2 3.219726468481e-3 3.417129876657e-2 4.841726095583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996025645604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933669973509e-1 5.168269783567e-1 4.414905613995e-1 7.135401619818e-1 4.823601151589e-1 5.110360851468e-1 1.859017412649e-1 4.848605190209e-1 4.592187237405e-2 3.542014665524e-2 6.841391616372e-3 2.885769681494e-2 4.960137846346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998031718278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866523740145e-1 5.845660720184e-1 3.895613337252e-1 5.814430021684e-1 3.879906881083e-1 5.472052442151e-1 3.053961261555e-1 5.266537971312e-1 5.040850637734e-2 6.359994046013e-2 6.377413840966e-2 5.576001376930e-2 5.502048172514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004411878196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015566359676e-1 5.147058394738e-1 4.391764067652e-1 7.344335840857e-1 4.638334989066e-1 5.155586681813e-1 1.709700450822e-1 5.008606090725e-1 4.668056705690e-2 3.310155950211e-2 5.560425734765e-3 3.005297911418e-2 4.792105925314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015867399096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819378266590e-1 5.161705435040e-1 4.498419936421e-1 7.561397667674e-1 4.469682631549e-1 4.901301375503e-1 1.887507795289e-1 5.231018160180e-1 4.534441258942e-2 2.619856528521e-2 4.477465403699e-3 3.531722984968e-2 5.148859914305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975864808217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906678444732e-1 5.916510563813e-1 3.695612359249e-1 5.901827833364e-1 3.813318225382e-1 5.637871609582e-1 2.856004226999e-1 5.205063830688e-1 5.169067561719e-2 6.114569981222e-2 5.946209673055e-2 5.689275299256e-2 5.338487368370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026377139450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035272340950e-1 5.019958409313e-1 4.420256030131e-1 7.687194365658e-1 4.792307068868e-1 5.044383427664e-1 1.894481318343e-1 4.756046255432e-1 4.847975500593e-2 3.378912604607e-2 6.099743040497e-3 2.501005466645e-2 4.800853905524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994143517568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968422349101e-1 5.282015682597e-1 4.460502375089e-1 7.180822602275e-1 4.864471492133e-1 5.057960443402e-1 1.666338734394e-1 4.840104758343e-1 4.450080421012e-2 3.257029228038e-2 1.082349589092e-2 2.630927434108e-2 4.787580711209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968281600938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.355981064402e-1 6.199128503116e-1 3.719816972405e-1 5.575161266119e-1 3.613885545904e-1 5.242772539207e-1 3.305530015972e-1 5.378567442405e-1 5.117419916021e-2 7.919796932506e-2 7.892256295453e-2 7.558574248872e-2 4.431679205654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993390490039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851064919661e-1 5.432127989326e-1 5.193456617360e-1 6.922872957340e-1 4.550985890804e-1 4.559863043792e-1 1.685332644820e-1 5.068795603405e-1 4.679730469714e-2 2.411161645189e-2 1.294051182569e-2 3.776602311086e-2 4.532506730305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993674193356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688928493453e-1 5.226762736049e-1 4.322193606741e-1 7.208822602866e-1 4.327029721440e-1 5.230913489445e-1 2.025812404711e-1 5.199653795839e-1 4.943715595023e-2 3.507267630974e-2 4.448087510254e-3 3.338742281087e-2 4.831716572085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989708385573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747066929298e-1 5.199936996618e-1 4.425637860358e-1 7.470059768683e-1 4.394553651970e-1 5.104499130629e-1 1.804519469430e-1 5.099535314277e-1 4.788176800129e-2 3.201592250547e-2 2.806792505066e-3 3.533088656153e-2 4.709210387344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998405327658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906886936524e-1 5.128206527125e-1 4.452182027143e-1 7.504430845862e-1 4.614755832285e-1 4.979504690731e-1 1.792263960806e-1 4.944725591217e-1 4.574192297355e-2 3.262933328160e-2 4.026909882854e-3 3.481622094036e-2 4.889529941055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989120100342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730390487195e-1 5.230233031121e-1 4.364560158657e-1 7.377001577936e-1 4.476509899760e-1 5.087177826960e-1 1.844256770595e-1 5.115129835552e-1 4.583883465311e-2 3.414235975077e-2 2.685537832752e-3 3.480011629314e-2 4.912729303494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011616834081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889573461994e-1 5.168122278678e-1 4.471281178821e-1 7.478473782155e-1 4.631228242460e-1 5.101241007621e-1 1.797354944823e-1 4.963354336264e-1 4.686073261746e-2 3.246084319737e-2 6.693602751550e-3 2.750087576711e-2 4.803785646600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013836131952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883271823626e-1 5.120281970921e-1 4.398187576804e-1 7.504621070074e-1 4.549764754541e-1 5.130731324638e-1 1.861689080594e-1 5.031319669893e-1 4.846134507477e-2 3.418507160047e-2 4.759561247208e-3 3.017233163977e-2 4.827109528073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009602298375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015630979571e-1 5.100849586320e-1 4.533954144556e-1 7.573432311742e-1 4.510754164631e-1 4.884380704472e-1 1.727743455753e-1 5.150151757017e-1 4.591521860277e-2 2.582637706834e-2 4.654320130705e-3 3.513563537585e-2 4.838103679116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982190533783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.431784001293e-1 6.177666293182e-1 3.684087012279e-1 5.602981993269e-1 3.798973032511e-1 5.459003171659e-1 3.150216753282e-1 5.335862027695e-1 4.811020076547e-2 7.119444935168e-2 7.393581461148e-2 7.006386309468e-2 5.482877744318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931082161205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.355810652541e-1 5.849792276523e-1 4.335597738073e-1 5.897506888231e-1 4.393031537841e-1 5.292761584029e-1 2.035677931264e-1 5.104864632419e-1 4.822982157166e-2 4.012553736760e-2 3.130999384393e-2 3.744495672690e-2 4.746752760323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954632747031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925790401669e-1 5.896578964249e-1 3.764594510289e-1 5.865971351820e-1 3.986974686899e-1 5.492481649220e-1 2.749865952283e-1 5.182771506270e-1 4.961439406316e-2 5.837703942794e-2 5.590152783405e-2 5.154315332614e-2 5.269373010932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954909903659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838089311805e-1 5.969744962935e-1 3.903104054072e-1 5.643953976858e-1 3.849209121154e-1 5.460511397939e-1 2.866462808032e-1 5.277286504169e-1 4.973554672121e-2 5.647544969523e-2 6.178866245959e-2 5.519363761638e-2 5.088039347000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025321803022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093614328978e-1 5.013989042001e-1 4.762549638552e-1 7.657956609011e-1 4.552122159262e-1 4.687766870648e-1 1.826202729351e-1 5.017742374580e-1 4.637225221339e-2 2.601033457397e-2 7.923008330889e-3 3.474016640463e-2 4.908166626061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996730649337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713537877159e-1 5.215139924508e-1 4.526290773927e-1 7.488672870187e-1 4.464176442014e-1 4.923628134061e-1 1.830176295191e-1 5.115432097686e-1 4.630797310123e-2 3.313243271376e-2 2.360996173451e-3 3.870248641016e-2 4.852131946495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995186799632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759253682307e-1 5.182820610022e-1 4.514663071362e-1 7.521670078011e-1 4.323565481534e-1 5.057581593793e-1 1.814364060948e-1 5.106164683774e-1 4.856887397162e-2 3.479444912106e-2 2.312458289790e-3 3.465875115820e-2 4.684394091665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009470240059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977753222234e-1 5.099926002214e-1 4.535408370241e-1 7.493251368394e-1 4.752566612038e-1 5.035470421825e-1 1.806141712721e-1 4.747974241555e-1 4.914240238967e-2 3.403526273613e-2 6.302643389821e-3 2.943080695296e-2 4.570992946842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013676937249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940796251194e-1 5.098172567981e-1 4.520417820506e-1 7.610843802613e-1 4.764081879383e-1 5.055304214080e-1 1.841203026885e-1 4.705193258952e-1 4.897318902692e-2 3.329078861896e-2 5.578075894628e-3 2.706412760482e-2 4.516947394404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996811793376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.086015990403e-1 5.751646732631e-1 3.877871254572e-1 5.987776497233e-1 3.963374890692e-1 5.436801733779e-1 2.891931951051e-1 5.132549931814e-1 5.059449858860e-2 6.304165813607e-2 6.500439476263e-2 5.257330383027e-2 5.280103984115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997236803661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734838110290e-1 5.194513228281e-1 4.523947555869e-1 7.461381764313e-1 4.377821916184e-1 5.121315482733e-1 1.853272266319e-1 5.027356212277e-1 4.940645097695e-2 3.736484717227e-2 2.206835831201e-3 3.346627492769e-2 4.534774112674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999866249890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823097397073e-1 5.159003614310e-1 4.486346975841e-1 7.643278371078e-1 4.465584610650e-1 4.984876133366e-1 1.754648484104e-1 5.046865557578e-1 4.695402548799e-2 3.256886089613e-2 2.610940145298e-3 3.424290606366e-2 4.711940289735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991572970223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775054989300e-1 5.203190857668e-1 4.448030885380e-1 7.548630373010e-1 4.479517240475e-1 5.066383006850e-1 1.712286694866e-1 5.024055970180e-1 4.721054848782e-2 3.535983171905e-2 1.934624857646e-3 3.408061050898e-2 4.727235287666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003019556038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757291944498e-1 5.185572443516e-1 4.470858984583e-1 7.611621221325e-1 4.401701661187e-1 5.077913931622e-1 1.794140333469e-1 5.081904820408e-1 4.831071935215e-2 3.545972256212e-2 1.859757883576e-3 3.222389504056e-2 4.706492713918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988181943872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757739503440e-1 5.228475232812e-1 4.472347577679e-1 7.290996984817e-1 4.369784496076e-1 5.100335504025e-1 1.791692422582e-1 5.178094718177e-1 4.703222454273e-2 3.708781304885e-2 2.516006146758e-3 3.469873712015e-2 4.790051905254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993541203575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803117794664e-1 5.157423279238e-1 4.434558086927e-1 7.709897398438e-1 4.404950567377e-1 5.046097026331e-1 1.722211331410e-1 5.048806565719e-1 4.743953589088e-2 3.212277837785e-2 2.075005520664e-3 3.260791018811e-2 4.658976858681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984474926038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781810493957e-1 5.228365614051e-1 4.436665599733e-1 7.384218566962e-1 4.447413272617e-1 5.126166103954e-1 1.673051055625e-1 5.071493920636e-1 4.780700753972e-2 3.707802582436e-2 2.034866465348e-3 3.625237892802e-2 4.638418452728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030639670393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884938943629e-1 5.045622623457e-1 4.528232985212e-1 7.972163931884e-1 4.437278580375e-1 4.876845419640e-1 1.873783676186e-1 5.054127721313e-1 4.637988794708e-2 2.992082023598e-2 4.657391103481e-3 3.420259064840e-2 4.817959228840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006403002334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011558031058e-1 5.087463725251e-1 4.703907582355e-1 7.500396105534e-1 4.384871530069e-1 4.753217863093e-1 1.788745491270e-1 5.221305174372e-1 4.631995361203e-2 2.575363314971e-2 5.313222643803e-3 3.545472373073e-2 4.841491889740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999613566352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700258553452e-1 5.216102800202e-1 4.376794686226e-1 7.581282816053e-1 4.408727302846e-1 5.127142698693e-1 1.830167624025e-1 5.107946724928e-1 4.748491875650e-2 3.283461282114e-2 1.921262073993e-3 3.437246881677e-2 4.815798324103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988810236760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716234088585e-1 5.236421137260e-1 4.439379937070e-1 7.324777625146e-1 4.454160043332e-1 5.071060749570e-1 1.844840840347e-1 5.100873155898e-1 4.716149749270e-2 3.458797730729e-2 2.670933440613e-3 3.796692103729e-2 4.764814976087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035856472379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850154741335e-1 5.059653150276e-1 4.736244308912e-1 7.895088771530e-1 4.386105742892e-1 4.627596556314e-1 1.943312242257e-1 5.238639038503e-1 4.550081641992e-2 2.545532694610e-2 6.260719671481e-3 3.567028920064e-2 4.928986493877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990554944320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634745575107e-1 5.265146365972e-1 4.383292872559e-1 7.337621365683e-1 4.347604733967e-1 5.187018872067e-1 1.868498704785e-1 5.188621848855e-1 4.836253985878e-2 3.686165721986e-2 2.409738615238e-3 3.394118787191e-2 4.772478685455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991382641561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761041023761e-1 5.209409484021e-1 4.373827876861e-1 7.482963527182e-1 4.422484268320e-1 5.104454172027e-1 1.794941866418e-1 5.128578571156e-1 4.780757562289e-2 3.230079807137e-2 2.432054033712e-3 3.315402506632e-2 4.791810979229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987892098411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709696141646e-1 5.239398914991e-1 4.506117364077e-1 7.448379057649e-1 4.377613616691e-1 4.991792524400e-1 1.765094685635e-1 5.153445868515e-1 4.649455862185e-2 3.210391434348e-2 2.096027666200e-3 4.030178075520e-2 4.774199966345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033991916443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925388858249e-1 5.030925001231e-1 4.636684682561e-1 8.020484631397e-1 4.512593255735e-1 4.745355603956e-1 1.768605536983e-1 5.072241396948e-1 4.616645260764e-2 2.893948088633e-2 5.173739190213e-3 3.440397475712e-2 4.808037229536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990710845110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800838703725e-1 5.179687293650e-1 4.448955321344e-1 7.523439713479e-1 4.430425755559e-1 5.111974748746e-1 1.774102110232e-1 5.025430556873e-1 4.737799232050e-2 3.359732437718e-2 2.782508919603e-3 3.117563710624e-2 4.629196202526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992051012277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791168914462e-1 5.163136947999e-1 4.372640011685e-1 7.654846457300e-1 4.344566593153e-1 5.074902262790e-1 1.768514925736e-1 5.145384331727e-1 4.698086801745e-2 3.153274694539e-2 1.903256847027e-3 3.242932138813e-2 4.768877459424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994752141275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764215173156e-1 5.205792021617e-1 4.454918622109e-1 7.395395496699e-1 4.387111812686e-1 5.127607491381e-1 1.754240596074e-1 5.148117899935e-1 4.827878804727e-2 3.564231286750e-2 1.499878571176e-3 3.815116618310e-2 4.744008423970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018651381418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914294649699e-1 5.094397601578e-1 4.666492061813e-1 7.604531211745e-1 4.460531383835e-1 4.769637395615e-1 1.833387582381e-1 5.212845843062e-1 4.594903491116e-2 2.712495436104e-2 4.860691167362e-3 3.548539749349e-2 4.961953051160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999065936950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731193248128e-1 5.215381845559e-1 4.461562100152e-1 7.458561691272e-1 4.426832485616e-1 5.118987688856e-1 1.829344287781e-1 5.077414372077e-1 4.943205020997e-2 3.551772687069e-2 2.847708827090e-3 3.262063600672e-2 4.672004309130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989507326381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737527280042e-1 5.208964640642e-1 4.318309201669e-1 7.473097794274e-1 4.358560853325e-1 5.154618561500e-1 1.785129496220e-1 5.211874249594e-1 4.695491894365e-2 3.292814029438e-2 1.816170277293e-3 3.425846870368e-2 4.874142043563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991373716374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722562884672e-1 5.223326129714e-1 4.444411789988e-1 7.431133326495e-1 4.360914876828e-1 5.091858807603e-1 1.822012865305e-1 5.157544817304e-1 4.796178319360e-2 3.382540497264e-2 2.464890071711e-3 3.427762150386e-2 4.746746684167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992426779299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768577734444e-1 5.197870998084e-1 4.481046630304e-1 7.483394653813e-1 4.471610753640e-1 5.073694608006e-1 1.811445978695e-1 4.983798250204e-1 4.924456899251e-2 3.533999351834e-2 2.185398103009e-3 3.272129374755e-2 4.579156421832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004566790442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907644617411e-1 5.117851897122e-1 4.416556475714e-1 7.569268831484e-1 4.410640873232e-1 4.991084637814e-1 1.813301172170e-1 5.155933552292e-1 4.721521195896e-2 3.244521204966e-2 4.454314789763e-3 3.358845267475e-2 4.863539324529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991479185209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799660471679e-1 5.200787738631e-1 4.457511161602e-1 7.436686664678e-1 4.473346019763e-1 5.101970471645e-1 1.768534548761e-1 5.022535753163e-1 4.789237447004e-2 3.412143440686e-2 2.940678016915e-3 3.417076785792e-2 4.625064746485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991312573886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791534793514e-1 5.185378384788e-1 4.404745183027e-1 7.539203518953e-1 4.408804481787e-1 5.158832165517e-1 1.737588353830e-1 5.053850262560e-1 4.890795028053e-2 3.411634405432e-2 1.860196417243e-3 3.240802398252e-2 4.602634475358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003775860509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733833000605e-1 5.203528015937e-1 4.459941214000e-1 7.564129870885e-1 4.433930491140e-1 5.047591946374e-1 1.814168254953e-1 5.098456018458e-1 4.722188345511e-2 3.693931588995e-2 2.112005096532e-3 3.406413880497e-2 4.788063602686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996545848656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892707439069e-1 5.141322189956e-1 4.495508605645e-1 7.557681226226e-1 4.583175799411e-1 4.976932415295e-1 1.706203221687e-1 4.959575244537e-1 4.694084102485e-2 3.314754648520e-2 2.810958592178e-3 3.553407107327e-2 4.680181729765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991248815905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835721707628e-1 5.163765561840e-1 4.541616836519e-1 7.592044602163e-1 4.449473414936e-1 4.978880719253e-1 1.735155468784e-1 4.978768060918e-1 4.748712906759e-2 3.350989116690e-2 3.132095358592e-3 3.399548446248e-2 4.558157864497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007592255873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983776678736e-1 5.080506530337e-1 4.373441390693e-1 7.494770062261e-1 4.591940997949e-1 5.125026548906e-1 1.873494976340e-1 4.932527643523e-1 4.748602186689e-2 3.352079673083e-2 5.488229944413e-3 2.822461365762e-2 4.732411079870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972774602161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.768397616679e-1 5.946677171603e-1 3.890165995653e-1 5.664699744529e-1 3.834521174987e-1 5.536960634327e-1 2.986776956692e-1 5.308662720391e-1 5.046150911735e-2 5.861012014887e-2 6.379766898833e-2 5.374029744450e-2 5.247880497533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018373106123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886393880560e-1 5.141388810831e-1 4.778743584908e-1 7.689096323857e-1 4.473268390585e-1 4.704302520430e-1 1.722629890679e-1 5.148129247813e-1 4.650770803361e-2 2.562826134364e-2 4.320417465733e-3 3.886355025799e-2 4.865790405542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012515875455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961295552268e-1 5.092847378803e-1 4.580339919726e-1 7.528361696145e-1 4.466253961629e-1 4.845255891721e-1 1.835830368668e-1 5.167407404504e-1 4.642194647046e-2 2.682514383664e-2 4.936715607213e-3 3.781890947191e-2 4.875394272203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974526839180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.729371237389e-1 5.968878470887e-1 3.751669546453e-1 5.726075727389e-1 3.864681366713e-1 5.549163454235e-1 2.995706420620e-1 5.335675824035e-1 5.025395920827e-2 5.963173794601e-2 6.224259555817e-2 5.571895857689e-2 5.455738311860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015032470011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934932234940e-1 5.093935676647e-1 4.429095337087e-1 7.552955342953e-1 4.620587908131e-1 5.124408286127e-1 1.901117035808e-1 4.881537566689e-1 4.801378816147e-2 3.287844925390e-2 5.921917414880e-3 2.736432147483e-2 4.699705486803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017379984155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931608575752e-1 5.080518022292e-1 4.622853847273e-1 7.598290075052e-1 4.593319864046e-1 5.021327236325e-1 1.886948729748e-1 4.807305421942e-1 4.883100311769e-2 3.396889161399e-2 6.047144643566e-3 2.905382390652e-2 4.526194363078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995161430001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729613185012e-1 5.217817921999e-1 4.409670823207e-1 7.544211235683e-1 4.524757621100e-1 5.060819495704e-1 1.782122582688e-1 5.035365542986e-1 4.652820521291e-2 3.469922879703e-2 2.213589004862e-3 3.289875576718e-2 4.838381038160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993303823265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798801524570e-1 5.178091642402e-1 4.396986002547e-1 7.601521554659e-1 4.533254575714e-1 5.063698751448e-1 1.744032561725e-1 4.987411528337e-1 4.643213285227e-2 3.368742168275e-2 2.725083301822e-3 3.218221120666e-2 4.789716008150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007530671202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969125346068e-1 5.116715686543e-1 4.660858457327e-1 7.549158466291e-1 4.540400197177e-1 5.041830622281e-1 1.735607731974e-1 4.845827430134e-1 4.913607895268e-2 3.413966721866e-2 4.833713726382e-3 2.781512257685e-2 4.565369494738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928112306476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.561666786407e-1 5.651464931053e-1 4.304588411481e-1 6.066453780979e-1 4.157098986133e-1 5.487548044156e-1 2.059602123130e-1 5.038114265058e-1 5.240794744856e-2 3.785214972725e-2 2.069222375260e-2 3.766182150502e-2 4.684443120252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982448269064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069484127216e-1 5.744587593606e-1 3.877807342355e-1 5.879986560418e-1 4.291605642290e-1 5.115499813380e-1 2.911182121210e-1 5.242336566792e-1 5.596332422300e-2 5.498325288436e-2 5.364625697447e-2 5.598717428455e-2 4.861928397065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988145657473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915415200102e-1 5.895243768335e-1 3.967202894244e-1 5.720628637169e-1 3.905859269223e-1 5.074779754130e-1 2.940157433173e-1 5.592989442682e-1 5.398303239082e-2 5.248437535894e-2 6.702859441044e-2 6.539832267544e-2 4.802369273134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013613252560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856286167972e-1 5.128451662865e-1 4.633221104940e-1 7.438703950519e-1 4.474318646547e-1 5.079531615093e-1 1.904266685124e-1 4.963944472545e-1 4.849103235740e-2 3.576878998912e-2 5.413918437766e-3 2.976077680241e-2 4.630630441293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.910493335089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979515828866e-1 5.956132536777e-1 4.099056585763e-1 5.323793783301e-1 3.880548746171e-1 5.517420251412e-1 2.690527938827e-1 5.196659226550e-1 5.195944456511e-2 4.707539925265e-2 4.012758785463e-2 5.559721190114e-2 5.136820174859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975685214585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.598796115201e-1 6.389435630869e-1 3.721999349503e-1 5.684421663215e-1 4.684918254107e-1 5.811412397258e-1 2.225349265300e-1 4.971848131285e-1 4.906387384066e-2 6.334101988746e-2 6.074860518193e-2 4.155412408976e-2 5.215951091111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023117607362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835936191818e-1 5.080956404101e-1 4.446612892086e-1 7.953465678511e-1 4.580691282577e-1 4.780879538777e-1 1.855600145284e-1 5.070351595935e-1 4.430640159551e-2 2.555786917413e-2 4.426606958308e-3 3.689626893598e-2 5.148108778916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988697253569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776734163642e-1 5.203556959692e-1 4.436808616663e-1 7.406660410226e-1 4.424061217292e-1 5.105684852834e-1 1.774145434828e-1 5.078773353796e-1 4.845305963311e-2 3.325752353780e-2 2.044180292731e-3 3.761279860204e-2 4.668719060590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939276829822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919630667576e-1 5.925811807280e-1 3.940396813660e-1 5.407899290742e-1 4.145699466619e-1 5.539464488139e-1 2.759689053157e-1 5.215207327124e-1 4.703127514568e-2 5.439137033466e-2 5.664746624830e-2 4.557516440177e-2 5.025166226203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005604926765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874542457698e-1 5.889227112030e-1 3.984995826097e-1 5.904611540714e-1 3.872947431365e-1 5.369621355423e-1 3.053724112988e-1 5.106942843999e-1 5.281389139435e-2 6.569330280728e-2 6.671942558822e-2 6.005301686186e-2 5.466402208213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027057046330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034386243346e-1 5.038961305969e-1 4.925871796807e-1 7.784745417037e-1 4.510293148516e-1 4.512962530267e-1 1.783474061527e-1 5.098510789824e-1 4.519048912741e-2 2.415404762886e-2 6.500332289743e-3 3.456687535218e-2 4.772477260201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986005644090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793240254665e-1 5.208605178363e-1 4.442801083369e-1 7.389566084219e-1 4.384696779863e-1 5.067729354835e-1 1.784768326908e-1 5.128950279682e-1 4.731610101876e-2 3.431645196542e-2 2.386529618188e-3 3.418566121977e-2 4.776516607740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956455632018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943512390814e-1 5.915239392332e-1 3.895586170104e-1 5.764838495569e-1 3.912781954292e-1 5.464832304999e-1 2.702265201731e-1 5.320530632643e-1 4.806566926914e-2 5.560539734739e-2 5.844759323653e-2 5.039027689016e-2 5.198804102671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033247092009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015292992222e-1 5.060263060309e-1 4.460727419327e-1 7.793699373280e-1 4.993810567333e-1 5.132145325770e-1 1.746502310492e-1 4.506080121123e-1 4.991036381952e-2 3.153196315861e-2 8.848234950250e-3 2.626311093211e-2 4.584130216246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990646695796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788033367754e-1 5.197753427208e-1 4.533053431981e-1 7.346678325350e-1 4.426104401778e-1 5.084642696656e-1 1.848864478872e-1 5.007803553148e-1 4.898788080031e-2 3.679942143882e-2 2.759264456423e-3 3.303448786213e-2 4.577227296370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990737803570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745550999807e-1 5.185168757927e-1 4.420198041718e-1 7.651312938060e-1 4.397108165679e-1 5.083986015928e-1 1.766019931821e-1 5.015978490222e-1 4.844051682308e-2 3.449196023127e-2 2.488816362218e-3 3.271025291702e-2 4.607392312011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037215243435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129183861228e-1 5.048135801021e-1 4.705238633851e-1 7.711108011226e-1 4.961314024632e-1 4.980405807963e-1 1.666088271724e-1 4.556594728340e-1 4.983825061094e-2 3.075681201735e-2 8.959624283706e-3 2.584045153245e-2 4.601319099231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994411083231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.740015100859e-1 5.945718959480e-1 3.892480303866e-1 5.632009032311e-1 3.737040091636e-1 5.472986149017e-1 3.139781981636e-1 5.361875838122e-1 5.088519110852e-2 6.563640352781e-2 6.658931112686e-2 6.316708251726e-2 5.594234925779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026987652036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984677017817e-1 5.065276638954e-1 4.649440103558e-1 7.717406166930e-1 4.618331731896e-1 4.798237512419e-1 1.790014049507e-1 5.031491350709e-1 4.637035008562e-2 2.602565415931e-2 5.142391222533e-3 3.591529950327e-2 4.804649988598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022105429598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944845965904e-1 5.084277474681e-1 4.579088177488e-1 7.591916986239e-1 4.512791053106e-1 5.062710796597e-1 1.831055219590e-1 4.958674133704e-1 4.796879093581e-2 3.642822704954e-2 4.515685752542e-3 2.928596831500e-2 4.737077681462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010399359240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928956151321e-1 5.085878365593e-1 4.590539172666e-1 7.724386429601e-1 4.495938257429e-1 4.972003187886e-1 1.766766826916e-1 4.908448223880e-1 4.819284298398e-2 3.317637820789e-2 5.466611159256e-3 2.963727205273e-2 4.663459330680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958487728448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951937462202e-1 5.898373016767e-1 4.020728299896e-1 5.557169553222e-1 4.012092158620e-1 5.171302015868e-1 2.784423056990e-1 5.540015524001e-1 5.136725464718e-2 4.491668530523e-2 6.154210442784e-2 5.887429549800e-2 4.818327981294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984427809670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858649641511e-1 5.912946909372e-1 3.848652198194e-1 5.817378778209e-1 4.043888930906e-1 5.083308108551e-1 2.951466766260e-1 5.438144268581e-1 5.677076980322e-2 5.978319707907e-2 6.128075302978e-2 6.162581021227e-2 4.952371938719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006944414302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892536966964e-1 5.125321067767e-1 4.573217235694e-1 7.447728398960e-1 4.525501606461e-1 5.075444577630e-1 1.885680495782e-1 4.911948954735e-1 4.782985369016e-2 3.460090221860e-2 5.478074841907e-3 2.834892711984e-2 4.694872603247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005909874028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914393518895e-1 5.140260783832e-1 4.692650173344e-1 7.385168228114e-1 4.427802689578e-1 4.800754843599e-1 1.853813197456e-1 5.205011606964e-1 4.680699841670e-2 2.602814262239e-2 6.158468427739e-3 3.614814604088e-2 4.878261434243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996564641013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767674325766e-1 5.203979548286e-1 4.459338884941e-1 7.598244050963e-1 4.551597611466e-1 4.996334264935e-1 1.746357164846e-1 4.988554107360e-1 4.658613667436e-2 3.330868452577e-2 2.246801563351e-3 3.494444548230e-2 4.827057691118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994287060817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712788831457e-1 5.227921732880e-1 4.431276489117e-1 7.483659210161e-1 4.534337988083e-1 5.006906621705e-1 1.812934388651e-1 5.077564898620e-1 4.562568297311e-2 3.292703358193e-2 3.063590675543e-3 3.492298716357e-2 4.900875035573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998694931385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859167056356e-1 5.118102891138e-1 4.483829051239e-1 7.738798058203e-1 4.474731855098e-1 4.949463409992e-1 1.757150425914e-1 5.030006700545e-1 4.602851333487e-2 2.690086746190e-2 3.153686894301e-3 3.379834541651e-2 4.768857342869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990397740142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810884160168e-1 5.190156460967e-1 4.468455515575e-1 7.482510422020e-1 4.435935236148e-1 5.107322809471e-1 1.755792957253e-1 5.007540035243e-1 4.897180707631e-2 3.435330869899e-2 2.539103215600e-3 3.279388761211e-2 4.587987385510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992549795254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747054123129e-1 5.215433844111e-1 4.403390623424e-1 7.510404347068e-1 4.421664705037e-1 5.102520329580e-1 1.798269153317e-1 5.083835425884e-1 4.833404040617e-2 3.353856387502e-2 2.594859130350e-3 3.262523750442e-2 4.719983918260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987332343202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706423360477e-1 5.231869845168e-1 4.382698366655e-1 7.415059719661e-1 4.317063347451e-1 5.140601184267e-1 1.788286669113e-1 5.231249422545e-1 4.723703783496e-2 3.374502687475e-2 1.836725141284e-3 3.484505608082e-2 4.834330573632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991203076485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779187835339e-1 5.204844474593e-1 4.477334077069e-1 7.464774324514e-1 4.441051989488e-1 5.069541713787e-1 1.734961682179e-1 5.092414763537e-1 4.712452983796e-2 3.453572059982e-2 1.975630693303e-3 3.349638431796e-2 4.765972498571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012527946763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862074180252e-1 5.117249906088e-1 4.590493260524e-1 7.621586623594e-1 4.424230046477e-1 5.020102822816e-1 1.826776136448e-1 4.994438293651e-1 5.033685743363e-2 3.516202355597e-2 3.218022973307e-3 3.137355232349e-2 4.674236349096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990421929372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740502922366e-1 5.215338266206e-1 4.430670311348e-1 7.478124426896e-1 4.408374719181e-1 5.133839434843e-1 1.787794005698e-1 5.049337413856e-1 4.827181174007e-2 3.668090201518e-2 1.557209463699e-3 3.292590662455e-2 4.658794948893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016463484758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962697530875e-1 5.066088385627e-1 4.628758921094e-1 7.649104098014e-1 4.751857732092e-1 4.997699412811e-1 1.833306715565e-1 4.661206600977e-1 4.836130242070e-2 3.241693963644e-2 6.204828073003e-3 2.893572526752e-2 4.547274965470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990500258362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.216060496500e-1 5.738158201627e-1 4.224549850155e-1 6.165177647808e-1 3.780981989862e-1 4.883225893987e-1 2.659421533739e-1 5.578676979184e-1 5.471246426649e-2 5.367172065004e-2 5.515500632538e-2 5.303594469724e-2 4.929986313661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014184957865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796004080099e-1 5.172917539804e-1 4.334104969704e-1 7.426320927844e-1 4.382073362536e-1 5.264041542714e-1 1.973567630396e-1 5.065289254938e-1 5.001997832311e-2 3.790316628583e-2 5.583938513912e-3 3.162333260327e-2 4.762261133568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924327293946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708163565649e-1 5.597169857546e-1 4.757225869983e-1 5.944578466948e-1 4.146823216585e-1 4.800743561755e-1 1.924318411239e-1 5.424662299176e-1 4.813195647577e-2 3.003543746921e-2 2.612142621719e-2 4.357021100280e-2 4.609973789311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999689031943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.706934249595e-1 6.024071970591e-1 3.899663258779e-1 5.667274357724e-1 3.779297810776e-1 5.110123685897e-1 3.188652951200e-1 5.378002354372e-1 5.422173931670e-2 7.003322041816e-2 7.576717248632e-2 7.182940429957e-2 5.243543152889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027171932006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872660487660e-1 5.230919033049e-1 4.708982329224e-1 7.520402435912e-1 5.174987092886e-1 4.981803749125e-1 1.746110323451e-1 4.446576293040e-1 4.733696185262e-2 3.309728845308e-2 8.586446331324e-3 2.492999676455e-2 4.497706416946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987776794147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744866921157e-1 5.211075019489e-1 4.442614113825e-1 7.518461333980e-1 4.279007613640e-1 5.062116631342e-1 1.760049297018e-1 5.236991423970e-1 4.683265091189e-2 3.049189236412e-2 2.000289714237e-3 3.417717700002e-2 4.875654871450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982295199054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766970124170e-1 5.223855217766e-1 4.319127477992e-1 7.248416174367e-1 4.379851056761e-1 5.174088893545e-1 1.882742927183e-1 5.150201381273e-1 4.692898293992e-2 3.410525462975e-2 3.959814338540e-3 3.483274564379e-2 4.794307619681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990918822324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833590647941e-1 5.170767100812e-1 4.337803708213e-1 7.394227938385e-1 4.405806006787e-1 5.101129515693e-1 1.875115339852e-1 5.126086581865e-1 4.582676194883e-2 3.139355926457e-2 3.659144665580e-3 3.565954502669e-2 4.992712746312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992023343087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752221977623e-1 5.200576373029e-1 4.453332132949e-1 7.450383801599e-1 4.314497698845e-1 5.108287916364e-1 1.829051138726e-1 5.134786453649e-1 4.872848400546e-2 3.397419556639e-2 3.175414239822e-3 3.499897245379e-2 4.683252754276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994094385116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699310867217e-1 5.207088311614e-1 4.329011561636e-1 7.605939826925e-1 4.332714347999e-1 5.145145289977e-1 1.809783892670e-1 5.183998854738e-1 4.709809180022e-2 3.241782699906e-2 1.791538774567e-3 3.334528712081e-2 4.814234514391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993506599007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740585584403e-1 5.206612969727e-1 4.402557274953e-1 7.502552799362e-1 4.369287158675e-1 5.166970843984e-1 1.785851050433e-1 5.125670581725e-1 4.773760878405e-2 3.337942119369e-2 1.965682923338e-3 3.320382513141e-2 4.721123464819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994194698509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717232169511e-1 5.215258582838e-1 4.343013624245e-1 7.394401525287e-1 4.371329437006e-1 5.180504147260e-1 1.905664483345e-1 5.136127815869e-1 4.837588545390e-2 3.438208765555e-2 3.278998069925e-3 3.484438884400e-2 4.696015994931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015115590608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768655294661e-1 5.187568497538e-1 4.670427095960e-1 7.491154509665e-1 4.343691683854e-1 4.791310553750e-1 1.919965266502e-1 5.305296856891e-1 4.612220379310e-2 2.741074234396e-2 7.158321908552e-3 3.746871374586e-2 4.914863293406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998206425172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839117230261e-1 5.207777646700e-1 4.207908667305e-1 7.324908074589e-1 4.390592730332e-1 5.328046807799e-1 1.884815913907e-1 5.061546644377e-1 4.819504867072e-2 4.039728672457e-2 7.681472061158e-3 3.049519635306e-2 4.696604983519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982562444298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831402177443e-1 5.211902741458e-1 4.361842365632e-1 7.180929789662e-1 4.297105081091e-1 5.153860143209e-1 1.853187813791e-1 5.209325851380e-1 4.749583324456e-2 3.447034676479e-2 5.828880666167e-3 3.702431937241e-2 4.778746788346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001192192963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802569948641e-1 5.213403283269e-1 4.330177122404e-1 7.328315674553e-1 4.256683347455e-1 5.193737997638e-1 1.948400405287e-1 5.197511238584e-1 4.858458816042e-2 3.161369781956e-2 7.193690557316e-3 3.921565764675e-2 4.750465699573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931431012205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.466122080654e-1 5.671323936469e-1 4.056936924508e-1 6.308046677760e-1 4.337745088038e-1 5.458914371331e-1 1.833063017220e-1 5.255300318516e-1 4.770749079197e-2 4.307710896849e-2 1.649807757525e-2 3.575910617923e-2 4.964398724060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008085619298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717795674014e-1 5.160298994905e-1 4.447773961406e-1 7.805877164916e-1 4.332378832312e-1 5.071707847787e-1 1.850906587280e-1 5.080163576259e-1 4.816534654310e-2 3.437151663814e-2 2.412954367806e-3 2.932514620565e-2 4.712039165521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938781308564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.398552223521e-1 5.631651799812e-1 4.145523189479e-1 6.529552630363e-1 4.057981460408e-1 5.242625687394e-1 1.995973417981e-1 5.486611815149e-1 4.798984013473e-2 3.823188011157e-2 1.593883525258e-2 3.900016110677e-2 4.877336954740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960741347869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.331220040426e-1 5.776788262148e-1 4.352000124265e-1 6.465862403312e-1 4.118331640091e-1 5.223132812617e-1 1.940798434036e-1 5.419533168989e-1 4.944394750079e-2 3.658643821701e-2 1.863863396650e-2 4.452496486657e-2 4.878067472944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036755761210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874050906978e-1 5.146645352197e-1 5.095162118447e-1 7.847368968140e-1 4.494642314019e-1 4.509030816768e-1 1.809898238265e-1 5.044017103302e-1 4.646617733574e-2 2.193337866167e-2 7.889516877970e-3 3.128751281238e-2 4.709759371008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008356948192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773294019645e-1 5.153587089057e-1 4.417281778276e-1 7.740970331217e-1 4.385110883346e-1 5.103981083744e-1 1.817461765629e-1 5.060518928074e-1 4.860959747061e-2 3.577666246172e-2 2.198597024380e-3 2.946977185241e-2 4.708173148364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984371182489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807869147990e-1 5.196631056900e-1 4.420438261955e-1 7.444460688578e-1 4.414937368351e-1 5.098867899298e-1 1.694414271868e-1 5.098772002577e-1 4.741675852294e-2 3.279154232344e-2 2.000985389984e-3 3.798761198001e-2 4.653521452107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976920804791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783474705751e-1 5.242625620936e-1 4.357887193011e-1 7.163033245632e-1 4.450450509244e-1 5.150691012106e-1 1.790234304174e-1 5.113535817270e-1 4.837761870249e-2 3.467668427313e-2 3.391070116408e-3 3.819413147486e-2 4.708805941133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998846270696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.668730357529e-1 5.211553172450e-1 4.415756400119e-1 7.529374769777e-1 4.297009903172e-1 5.130098824239e-1 1.958735351014e-1 5.132508663959e-1 4.885126350929e-2 3.489022691388e-2 3.103096522496e-3 3.097214642775e-2 4.665279309653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946621826476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.523404284975e-1 5.595233041356e-1 3.990072630482e-1 6.580001754180e-1 4.417439549297e-1 5.433790970036e-1 1.858551619255e-1 5.177779901260e-1 4.682239739751e-2 4.163712518996e-2 1.668701961349e-2 3.419957093987e-2 4.964833825138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943363479638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.379619865014e-1 5.701471135441e-1 4.155363142211e-1 6.418234600876e-1 4.182089978589e-1 5.376527022288e-1 1.918154755501e-1 5.384611318646e-1 4.898100137683e-2 3.715789492330e-2 1.705748431119e-2 4.025863275720e-2 4.830128441249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973698554163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.616403100146e-1 5.433128284931e-1 4.259125101846e-1 6.878472450673e-1 4.164117822210e-1 5.147167514866e-1 1.965708363260e-1 5.452905989952e-1 4.696195534502e-2 3.440422751515e-2 1.272526632028e-2 3.842185655321e-2 4.948238564118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982635304540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712824475270e-1 5.288255894875e-1 4.176869527081e-1 7.112201892764e-1 4.358690288016e-1 5.364467523329e-1 1.956018883981e-1 5.111172874434e-1 4.911566460612e-2 3.949166517686e-2 8.197812639487e-3 3.102648847621e-2 4.675353766656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996038236567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765108996177e-1 5.167775673469e-1 4.311906620137e-1 7.679740413546e-1 4.471501926158e-1 5.097304384472e-1 1.792394881056e-1 5.076003003032e-1 4.667932645387e-2 3.058083260541e-2 2.149009316858e-3 3.280854020015e-2 4.764693818620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984461410221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789219771657e-1 5.266415111311e-1 4.261094820619e-1 7.102417812240e-1 4.249801652568e-1 5.267791348741e-1 1.964090320596e-1 5.187899723589e-1 4.907899284977e-2 3.195780611944e-2 1.033739931111e-2 3.779556673718e-2 4.641858907183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992084256077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822200109370e-1 5.219081935782e-1 4.453595483926e-1 7.244270060776e-1 4.293575238570e-1 5.097550066187e-1 1.870226763716e-1 5.205723266471e-1 4.801625912486e-2 3.242713766085e-2 6.448480465910e-3 3.682134756476e-2 4.774873878084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990909882794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791070022100e-1 5.188692659367e-1 4.393847765027e-1 7.550978310102e-1 4.490926532242e-1 5.040542948599e-1 1.779460358967e-1 5.046506804956e-1 4.587584742415e-2 3.272630071657e-2 2.398881054345e-3 3.341956550115e-2 4.828674796199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016860445897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957605067460e-1 5.825816974325e-1 3.984308618684e-1 6.035664231430e-1 3.845128067556e-1 5.087437905444e-1 2.912490456074e-1 5.545386328304e-1 5.813411601735e-2 5.667020023905e-2 6.711964481652e-2 6.780949478641e-2 4.774322510953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010629188797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969831653092e-1 5.110057233744e-1 4.607954421460e-1 7.513064612185e-1 4.720053163800e-1 5.044118271832e-1 1.775613191450e-1 4.774782964904e-1 4.807984614782e-2 3.244409503407e-2 5.318344578355e-3 2.712661373858e-2 4.611273805144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996319905006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804076442691e-1 5.170118727104e-1 4.449167283104e-1 7.624132528519e-1 4.392006327037e-1 5.061974637605e-1 1.726044448125e-1 5.104859070783e-1 4.739350683844e-2 3.366279292286e-2 1.692106813644e-3 3.233211570513e-2 4.800143622874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000508653328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776103723335e-1 5.172865243399e-1 4.502492155323e-1 7.596803404359e-1 4.400335235536e-1 5.090197684193e-1 1.742351407897e-1 5.061131690405e-1 4.884765116990e-2 3.602851304508e-2 1.754511652030e-3 3.335713092398e-2 4.629279209227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996309520441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633591356875e-1 5.255520997728e-1 4.435766831810e-1 7.354525953175e-1 4.336280014329e-1 5.191182429128e-1 1.931835295419e-1 5.135600436863e-1 4.977598176291e-2 3.484812249410e-2 3.104819591788e-3 3.373930358393e-2 4.741096147535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010949745776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018880578789e-1 5.069647934297e-1 4.655620200338e-1 7.567705946319e-1 4.534380649364e-1 5.031582836207e-1 1.734823888712e-1 4.889392898189e-1 4.882482716030e-2 3.400560696815e-2 4.795732781913e-3 2.790393251726e-2 4.521615312693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007362678293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865539449376e-1 5.128967658967e-1 4.548240936139e-1 7.753952856045e-1 4.443033616201e-1 5.042702583580e-1 1.684674272721e-1 4.962947478658e-1 4.939376504649e-2 3.573556068094e-2 1.685878163026e-3 3.279422210377e-2 4.474736712987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995543915904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735890742758e-1 5.203929185372e-1 4.436903000371e-1 7.533046590419e-1 4.378256394080e-1 5.091581134502e-1 1.795339833798e-1 5.137856231307e-1 4.779619296960e-2 3.343988166890e-2 2.273006674237e-3 3.299136057445e-2 4.776316275604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016110122532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836655548231e-1 5.189836418938e-1 4.541983698066e-1 7.401038264409e-1 4.757810586772e-1 5.041960033653e-1 1.900715051948e-1 4.870870600396e-1 4.730801416990e-2 3.242363150584e-2 7.701493102512e-3 2.750417310098e-2 4.708579041154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994198018999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763207781531e-1 5.180174424624e-1 4.373989503616e-1 7.495253027429e-1 4.332550787804e-1 5.077062428441e-1 1.831821466287e-1 5.240895515649e-1 4.601910073297e-2 3.061236539744e-2 2.473410628941e-3 3.583322301583e-2 4.976442568542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987533903840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845180935272e-1 5.193742778989e-1 4.454884869404e-1 7.432907252953e-1 4.498502946509e-1 5.052353842302e-1 1.685880931220e-1 5.068516149679e-1 4.707642098990e-2 3.364356174680e-2 2.055294686124e-3 3.374162925168e-2 4.782002653269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999067605400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769294861584e-1 5.180365869517e-1 4.436220307095e-1 7.556019072720e-1 4.370495213948e-1 5.111284432619e-1 1.807844816561e-1 5.122886417881e-1 4.844279491363e-2 3.275393160340e-2 2.151853599720e-3 3.318952579792e-2 4.708840029230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930208322401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933178546740e-1 5.916858401375e-1 4.127641835826e-1 5.502665664199e-1 3.799597082330e-1 5.462179395257e-1 2.696214501607e-1 5.385857647591e-1 5.055452657051e-2 4.624359232386e-2 4.968779507480e-2 5.219184938668e-2 4.911125155260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986742043994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.634676188507e-1 6.058790593338e-1 3.739876079239e-1 5.710352308065e-1 3.857139203565e-1 5.477073298574e-1 2.997619819559e-1 5.406450817359e-1 4.779655566079e-2 6.886619217494e-2 6.665292973698e-2 5.652955667132e-2 5.869897892986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012726537210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009766222866e-1 5.066240607488e-1 4.611800087821e-1 7.686623286678e-1 4.512944904688e-1 4.767910194188e-1 1.720661575032e-1 5.151742697071e-1 4.622287914693e-2 2.588957162245e-2 3.690592863313e-3 3.491229028120e-2 4.924224571310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993393148635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676715934640e-1 5.233515255292e-1 4.427092555862e-1 7.474634925719e-1 4.370582221207e-1 5.128544689229e-1 1.833385368192e-1 5.130887934431e-1 4.904065653376e-2 3.343271907316e-2 2.156857981751e-3 3.383495485570e-2 4.739207173360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007568023542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759897063608e-1 5.179896874824e-1 4.390871369519e-1 7.667159996199e-1 4.448178835025e-1 5.047813072976e-1 1.823430357187e-1 5.126411383328e-1 4.696122687415e-2 2.792577728129e-2 1.835360654176e-3 3.634805901763e-2 5.013170444855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008288716071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947657708755e-1 5.085260472463e-1 4.417354411729e-1 7.724502009351e-1 4.633530437757e-1 5.107489084266e-1 1.714813562468e-1 4.825227001662e-1 4.862037022556e-2 3.308924776212e-2 3.793822594376e-3 3.014354795290e-2 4.705825869085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986497294233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798780044126e-1 5.201440155176e-1 4.438185462719e-1 7.452204705432e-1 4.389620881212e-1 5.095652424214e-1 1.741923396390e-1 5.105967503390e-1 4.799191150682e-2 3.370655128274e-2 2.014314186289e-3 3.381841836418e-2 4.658864162759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996320609914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776384018956e-1 5.195856902755e-1 4.491815455226e-1 7.450756880477e-1 4.477076980510e-1 5.064470493711e-1 1.802787894745e-1 5.067743879212e-1 4.889881546084e-2 3.310749853562e-2 2.890572561166e-3 3.112996885920e-2 4.760450393838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023100712784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.712201292489e-1 5.970546540988e-1 3.805047984968e-1 5.718951468649e-1 3.677419646110e-1 5.563408556741e-1 3.199205858529e-1 5.378264286761e-1 5.575490000668e-2 7.057368671217e-2 7.634481152885e-2 6.573726913066e-2 5.218548188217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997136576250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080302646951e-1 5.078959027003e-1 4.454321855710e-1 7.488704275126e-1 4.716344323380e-1 5.081682286035e-1 1.656332107185e-1 4.832352026257e-1 4.726099195258e-2 3.276118152870e-2 4.449791223086e-3 2.657044681165e-2 4.719430996884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986686960624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758093637439e-1 5.214056982423e-1 4.362442166051e-1 7.468676230107e-1 4.451169835598e-1 5.119684280707e-1 1.763319580488e-1 5.091852627327e-1 4.816078505178e-2 3.166217719699e-2 2.089644899632e-3 3.440001814414e-2 4.744480131765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992247700711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766279568372e-1 5.194136210310e-1 4.490824259596e-1 7.514729718187e-1 4.371959373643e-1 5.051477164083e-1 1.806528823241e-1 5.101759935935e-1 4.788248675633e-2 3.281542037268e-2 2.451667072342e-3 3.269250652211e-2 4.663611465104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020003837707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798067526225e-1 5.165355024298e-1 4.482431382896e-1 7.488727950143e-1 4.673681619209e-1 5.105525469473e-1 1.908843149357e-1 4.902813940632e-1 4.751258573976e-2 3.547111710400e-2 6.450304307775e-3 3.073190129381e-2 4.729332303845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937458001538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051865929972e-1 5.820373480490e-1 3.804032851963e-1 5.804433987602e-1 4.149143414664e-1 5.428036811078e-1 2.622551213440e-1 5.233270310991e-1 4.685450763408e-2 5.649688669352e-2 4.578960167864e-2 4.347091889556e-2 5.347528661602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016234023929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977573489698e-1 5.058528753673e-1 4.596896352892e-1 7.766782239765e-1 4.564886976462e-1 4.736428868326e-1 1.730068469471e-1 5.107064262265e-1 4.550091422413e-2 2.834248546875e-2 3.572403491206e-3 3.532056842630e-2 4.967471106341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997615806820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780914186767e-1 5.182885828916e-1 4.461842289304e-1 7.595835388626e-1 4.442756763919e-1 5.060957641278e-1 1.769289413934e-1 5.028021996733e-1 4.787347691725e-2 3.449733427757e-2 2.327464742809e-3 3.406556489181e-2 4.660161504273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995286576396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.628222921515e-1 5.245143631839e-1 4.328243798703e-1 7.483527252570e-1 4.321647852726e-1 5.241385596802e-1 1.885847185010e-1 5.178888997594e-1 4.826227210346e-2 3.275697753527e-2 2.105368584998e-3 3.336418354328e-2 4.750705095278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994192418164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771355306252e-1 5.183426658058e-1 4.379298731232e-1 7.564427520607e-1 4.392238012894e-1 5.074017269295e-1 1.801091882888e-1 5.138940675383e-1 4.653136631763e-2 3.221911362073e-2 2.207356990696e-3 3.498735872166e-2 4.776761685277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996304549990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793708358818e-1 5.179293240037e-1 4.547676624896e-1 7.561331124502e-1 4.427206532625e-1 4.958778950029e-1 1.748818756041e-1 5.090684393143e-1 4.666075832079e-2 3.338271104839e-2 2.489016070787e-3 3.567456902855e-2 4.734769751194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016386690704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885293035948e-1 5.114973678275e-1 4.571375553086e-1 7.586595839588e-1 4.435577488394e-1 4.868304336598e-1 1.797630012535e-1 5.255804711365e-1 4.632720599879e-2 2.812113708879e-2 3.910394565701e-3 3.642379201873e-2 5.004869545370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997237303839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721630600839e-1 5.210962603006e-1 4.418130914196e-1 7.472497974494e-1 4.456637464541e-1 5.040875450076e-1 1.842549784423e-1 5.145648078071e-1 4.575672844327e-2 3.301668285602e-2 2.658169137959e-3 3.494121293125e-2 4.997122350572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988842702869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727817842774e-1 5.215978140513e-1 4.442641181013e-1 7.454085223824e-1 4.290499882116e-1 5.096268445631e-1 1.795097925859e-1 5.222866444622e-1 4.747319363961e-2 3.221248248461e-2 2.008067547703e-3 3.481437700053e-2 4.780907356140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996509668678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839612620250e-1 5.152723326599e-1 4.489718525165e-1 7.647009386803e-1 4.449056876398e-1 5.040343862947e-1 1.714643002207e-1 5.007451762933e-1 4.812686880760e-2 3.239525498288e-2 2.161410116461e-3 3.384104652772e-2 4.592915191333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996625835093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858877972005e-1 5.151890098240e-1 4.426242599543e-1 7.618424306818e-1 4.488319483973e-1 5.098497978650e-1 1.692263906677e-1 5.013050205635e-1 4.788101969628e-2 3.322632232383e-2 1.966562101074e-3 3.209516013333e-2 4.670011568449e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964562497669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175511905098e0 4.226791077070e-1 1.134270729627e0 1.127536574171e0 1.845686150574e0 1.660231803161e-1 9.455735677510e-2 -5.329982560629e-2 6.180914731818e-3 1.793548951322e-2 1.323288371737e-2 1.052880773151e-2 3.719223312905e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.045182211087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.324904383905e0 3.416636240507e-1 1.699866047723e0 1.153779120854e0 1.423923488801e0 -2.586177709806e-2 4.758669575304e-2 3.756873675479e-2 3.515316333607e-3 1.002748986555e-2 1.018347098944e-2 1.365850049526e-2 4.367112659497e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987183001284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228216919699e0 3.934572335975e-1 1.660352851284e0 1.148132310244e0 1.357655118284e0 -1.336636432722e-2 7.932565775955e-2 8.707607861198e-2 4.031579580494e-3 1.190337659506e-2 1.128138785008e-2 1.448867959654e-2 4.628172508187e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.111521787746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.410989772928e0 2.866176891438e-1 1.375357928259e0 1.212403124345e0 1.840120163434e0 4.852152904192e-3 2.993910170998e-2 -8.720389496772e-2 4.139789963739e-3 1.371980483156e-2 9.663698505878e-3 8.377882423976e-3 2.544574263951e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.241181147761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.883607746717e0 3.714115811306e-2 1.618900048881e0 1.292313958667e0 1.716034903132e0 -1.131527925446e-1 -8.081431860916e-2 -1.280563237515e-1 1.103265638408e-3 5.506095382488e-3 3.039592747727e-3 4.417719110173e-3 1.140094278171e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.251100049125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.910269192342e0 1.925529646159e-2 1.573563601295e0 1.346973772701e0 1.734610139281e0 -1.186433127522e-1 -9.125599458930e-2 -1.363818711786e-1 8.792288314513e-4 4.712183101470e-3 2.184630103470e-3 4.010791735925e-3 9.223917928297e-4</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976613515942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218595318552e0 4.016382638481e-1 1.151777468621e0 1.124964515934e0 1.868288251580e0 1.436161760441e-1 8.063414611433e-2 -6.051069793414e-2 4.793217042653e-3 1.714763729381e-2 1.264379082920e-2 9.474340156273e-3 3.551087860349e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.034016455128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.295860115194e0 3.576337768448e-1 1.721186767911e0 1.113511831807e0 1.428549458184e0 -3.570842292675e-2 6.055071971940e-2 4.967616910779e-2 3.128413853572e-3 1.052080196888e-2 1.098498514947e-2 1.412761326664e-2 3.994225048830e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.012069690089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.274412350958e0 3.706673465664e-1 1.230511606599e0 1.114044711275e0 1.866382682062e0 1.183631464286e-1 6.533861897625e-2 -7.188863505554e-2 4.420437468950e-3 1.580058917428e-2 1.203905918566e-2 8.748764988402e-3 3.229011462827e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.071523921320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.454212747100e0 2.816945174712e-1 1.687538204499e0 1.155911205129e0 1.424845082952e0 -2.720180145774e-2 2.852467772508e-2 2.310594839212e-2 3.945658189223e-3 9.584751571234e-3 9.327022446040e-3 1.563971697592e-2 4.396190327335e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987723949827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229122081542e0 3.949581270292e-1 1.703943261916e0 1.106459287789e0 1.363808944508e0 -1.771938886457e-2 7.890115134390e-2 8.219756916978e-2 3.716556226608e-3 1.115512360747e-2 1.164054331172e-2 1.506341159384e-2 4.477280654064e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994770448581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229910924382e0 3.945770069081e-1 1.703536630589e0 1.095906263667e0 1.383277021169e0 -1.700517074346e-2 7.497384185611e-2 8.355498514155e-2 3.665894171849e-3 1.114810816137e-2 1.226721698108e-2 1.455404582497e-2 4.403680471798e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.931041584658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.133835657797e0 4.445922692592e-1 1.650768184485e0 1.115376387573e0 1.278805955426e0 1.642940683983e-2 9.827514040729e-2 1.399017751019e-1 4.947310324487e-3 1.203163314990e-2 1.451524689664e-2 1.594869889111e-2 5.613918506352e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951393962016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.169630781776e0 4.274976692159e-1 1.673785762490e0 1.110600197336e0 1.304221898073e0 5.950087143593e-3 9.167338676501e-2 1.175518676402e-1 4.299213266371e-3 1.172432332930e-2 1.366029969538e-2 1.564202132260e-2 5.156453962772e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.115982780000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.431657477807e0 2.772503583386e-1 1.778151251571e0 1.147597467347e0 1.510945065760e0 -7.750007128134e-2 3.464349712851e-2 -2.269698598121e-2 2.262832339986e-3 8.652195181415e-3 1.026172349484e-2 1.176938695891e-2 2.988581335879e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.071235660200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.360160850916e0 3.191926649861e-1 1.307898055786e0 1.119912170370e0 1.898038963119e0 7.142830792063e-2 4.853062251468e-2 -9.424429545719e-2 4.220085641421e-3 1.445890669753e-2 1.087557305769e-2 7.946171600712e-3 2.817583047468e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.195715092238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.492193451062e0 2.306803495472e-1 1.664877444998e0 1.211521935629e0 1.778052248025e0 -1.065706645456e-1 2.132656124643e-2 -1.272917967563e-1 2.147357357457e-3 9.819827119894e-3 9.493941521884e-3 8.055807593824e-3 1.408629437968e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.036016317577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.312229076992e0 3.498761286765e-1 1.726159852895e0 1.106127445175e0 1.416703711359e0 -3.362266974215e-2 5.787255266068e-2 5.716574127370e-2 3.574895273549e-3 1.030627952340e-2 1.177466107680e-2 1.363951041449e-2 4.209131999382e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="3.070362431977e-2" y3="-3.937780581548e-2" z3="6.266450678451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197536813796e0" y3="6.953647327432e-1" z3="1.018325937512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.142501587087e0" y3="2.120468388206e0" z3="-1.162315446709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.030881997499e-2" y3="2.862752570972e0" z3="1.128361071796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.540449274811e0" y3="-2.586123326648e-2" z3="1.811865159231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283242877077e0" y3="6.901565924239e-1" z3="-1.031199024617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.306142345303e0" y3="2.147740966294e0" z3="2.985799135014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534999993180e0" y3="2.842523042178e0" z3="3.041430533475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963153049208e0" y3="-1.547708409248e-3" z3="1.525279883953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740834065280e0" y3="6.997139254285e-1" z3="2.381441863362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707938029817e0" y3="2.120870689278e0" z3="2.254316844909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929372095459e0" y3="2.855915376336e0" z3="-7.977042851274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394946722073e0" y3="-2.989258669523e-2" z3="-7.356667611137e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191085330625e0" y3="6.530584290060e-1" z3="7.892477213072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.228249710599e0" y3="2.104926207469e0" z3="-9.873069919177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.443135972434e0" y3="2.847039755757e0" z3="1.696026330810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893789176932e0" y3="-5.891180642416e-3" z3="1.593429478644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.670850814951e0" y3="7.402679434773e-1" z3="-1.736965118130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621009961031e0" y3="2.151298568701e0" z3="2.680803986800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856731204359e0" y3="2.855639550682e0" z3="3.473832627601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229636978350e1" y3="1.366047703592e-3" z3="1.587946040821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107558403569e1" y3="7.007424203372e-1" z3="2.713169544850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107538901299e1" y3="2.148071233876e0" z3="3.389703692059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225680832953e1" y3="2.857154603501e0" z3="2.650089166115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471061871901e1" y3="1.080354096793e-2" z3="4.280317242151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351625828584e1" y3="6.927331554275e-1" z3="8.265203658209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350878719256e1" y3="2.160860906953e0" z3="-1.003264569250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476150686189e1" y3="2.886222064519e0" z3="1.203902251907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724566630662e1" y3="4.657867345970e-3" z3="-1.812130185357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595484411691e1" y3="7.670477979343e-1" z3="-1.420209226476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598197348244e1" y3="2.193454100270e0" z3="2.069946905722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719580276868e1" y3="2.850384176543e0" z3="2.776619993892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969141692464e1" y3="2.147167209594e-2" z3="1.309824626058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847327770974e1" y3="7.411976607631e-1" z3="1.341315094283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843247352462e1" y3="2.117116889059e0" z3="2.017902825768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963362500445e1" y3="2.866721320382e0" z3="-5.285151333917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.639641719190e-2" y3="4.259413683827e0" z3="1.313279974269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210884872355e0" y3="4.978166476219e0" z3="1.666163378124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208176395519e0" y3="6.402847594191e0" z3="2.567743617651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505606242240e-2" y3="7.099746048596e0" z3="2.445942341611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498240999227e0" y3="4.254586481522e0" z3="2.560084777832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277248973226e0" y3="4.975510887322e0" z3="1.556669079555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272846700191e0" y3="6.370755098916e0" z3="1.684130288904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491276846398e0" y3="7.079856867404e0" z3="2.162075112690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964529063632e0" y3="4.288945189155e0" z3="1.980905438000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737608822851e0" y3="4.966759410928e0" z3="3.166691677415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726901244461e0" y3="6.378082608835e0" z3="3.168896339091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940278189972e0" y3="7.071244389693e0" z3="2.137218815796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403892617936e0" y3="4.252934610920e0" z3="1.610413395512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170152658615e0" y3="4.976971031264e0" z3="2.038780298435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175067948115e0" y3="6.390008375634e0" z3="2.356393296474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390125118107e0" y3="7.082910608111e0" z3="1.535332208297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833892168577e0" y3="4.268625301258e0" z3="2.354241707924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620606170980e0" y3="4.962265946400e0" z3="1.827335462387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605448808647e0" y3="6.378090876319e0" z3="1.794805657894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828432122574e0" y3="7.081956453098e0" z3="1.574130642896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229575006976e1" y3="4.269738180708e0" z3="2.894541661482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106034187217e1" y3="4.973405748162e0" z3="2.671398068393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104894777521e1" y3="6.395253939473e0" z3="2.423165680514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228878321572e1" y3="7.120509843830e0" z3="2.968958438125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476248513636e1" y3="4.322471441586e0" z3="2.058434287658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354595556040e1" y3="4.993435989405e0" z3="2.149513917900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353276464914e1" y3="6.397505775766e0" z3="2.685585073490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476380546407e1" y3="7.107113533537e0" z3="2.727220174512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723222929813e1" y3="4.281128759679e0" z3="1.880307112807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598888570058e1" y3="4.999098297881e0" z3="1.359158390042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598057881881e1" y3="6.398470854934e0" z3="1.273904396754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717060561833e1" y3="7.156353080881e0" z3="-1.184980672342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968213630865e1" y3="4.308023446001e0" z3="1.637186389002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843465272022e1" y3="4.976851069242e0" z3="1.180041584467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848024032090e1" y3="6.396406254866e0" z3="-1.482820848649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970426389215e1" y3="7.110600330515e0" z3="1.804927365142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.200838706555e-4" y3="8.487135401156e0" z3="1.643372869919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210500181628e0" y3="9.210879672981e0" z3="2.568002544499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231246770379e0" y3="1.064654598458e1" z3="2.094436861853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.456418880145e-2" y3="1.137416112590e1" z3="1.463570719997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451052794249e0" y3="8.453353133825e0" z3="8.586497111065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218560759050e0" y3="9.173541665021e0" z3="-1.960185643811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246794412181e0" y3="1.067150551832e1" z3="-1.138051912284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515968824966e0" y3="1.136849099668e1" z3="1.820412547191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.853362867966e0" y3="8.475359330253e0" z3="-1.460028475807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648666120227e0" y3="9.242614017474e0" z3="7.424394838339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700401902485e0" y3="1.066988060404e1" z3="2.532276365333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925953167248e0" y3="1.136749003881e1" z3="2.192146556677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371531012128e0" y3="8.504302440005e0" z3="-1.348474928173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.093137313953e0" y3="9.257582780249e0" z3="-2.848070153392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138380713073e0" y3="1.066232164668e1" z3="1.300987604152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.353648091741e0" y3="1.133836085297e1" z3="2.011262004964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794232364325e0" y3="8.495151952666e0" z3="-5.998244993577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587008540192e0" y3="9.254746555214e0" z3="1.562945226194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598267774737e0" y3="1.062944330664e1" z3="2.153118477714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852258946944e0" y3="1.135118377729e1" z3="2.054371884302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227948480691e1" y3="8.483013026733e0" z3="1.655375853090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109779567653e1" y3="9.238484162929e0" z3="-1.503001578856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108431723326e1" y3="1.066455935673e1" z3="1.176759260073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226373502989e1" y3="1.136753727829e1" z3="9.192034976821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476602420170e1" y3="8.518372233469e0" z3="2.586508452759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354065141129e1" y3="9.186740131445e0" z3="-4.347365784045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352592818600e1" y3="1.068350214328e1" z3="-1.640271402097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476536363881e1" y3="1.138950649584e1" z3="1.153370872930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720579438173e1" y3="8.570149790115e0" z3="2.206122650005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706443956e1" y3="9.240020426860e0" z3="3.062410497019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598446397758e1" y3="1.067273118779e1" z3="2.575593762350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720898086621e1" y3="1.138451660548e1" z3="1.556876065317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967567235787e1" y3="8.515834540368e0" z3="2.447354144177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843738826500e1" y3="9.233587735960e0" z3="2.381089683188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842103345405e1" y3="1.066801872021e1" z3="1.849019854657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966718083072e1" y3="1.136411954294e1" z3="1.507670547910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.737231026047e-3" y3="1.275447798027e1" z3="1.193376354771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233269705773e0" y3="1.347528056090e1" z3="2.058063352340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219286806457e0" y3="1.487412027569e1" z3="1.690458858678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.332193192260e-3" y3="1.560370978851e1" z3="-2.147296434833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507092976392e0" y3="1.276906082266e1" z3="1.957489582946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271169811010e0" y3="1.347436016445e1" z3="1.100200393587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.322018037869e0" y3="1.489474544237e1" z3="-1.931266306809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497997923769e0" y3="1.563419929064e1" z3="2.644697920230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919188976704e0" y3="1.278351637570e1" z3="1.951813835943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700839090993e0" y3="1.349482084950e1" z3="2.192490055432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697106693951e0" y3="1.491437961327e1" z3="2.810865219002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927619841930e0" y3="1.560148735337e1" z3="2.883318250740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383628965992e0" y3="1.276213150840e1" z3="2.431614485423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150398992704e0" y3="1.348181822431e1" z3="2.268642775654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165266404758e0" y3="1.488037327099e1" z3="2.684352901162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394543384276e0" y3="1.555844483940e1" z3="2.378133941257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840535015420e0" y3="1.274040244207e1" z3="1.895476984254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599877429964e0" y3="1.346117982326e1" z3="2.428786030029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596634101744e0" y3="1.486480602588e1" z3="2.359547725289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831587055629e0" y3="1.557042156620e1" z3="6.003617617634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227874671612e1" y3="1.278580679359e1" z3="1.343475046095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104797418999e1" y3="1.346240396053e1" z3="1.120235065200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106803774213e1" y3="1.487814046335e1" z3="1.576471502017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230232538318e1" y3="1.556004330453e1" z3="2.493119839594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475246727821e1" y3="1.279538556242e1" z3="1.636939807007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352661212252e1" y3="1.347383345738e1" z3="1.898157550199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352400467952e1" y3="1.489983820447e1" z3="2.500368136807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476078294157e1" y3="1.562237590055e1" z3="2.493710274804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722513945048e1" y3="1.281049897431e1" z3="3.822054781626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598170596557e1" y3="1.352584706670e1" z3="1.159353772072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862652998e1" y3="1.494065361141e1" z3="2.271036442363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720579756235e1" y3="1.562698376123e1" z3="2.432585021939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964085495744e1" y3="1.277454991343e1" z3="1.580442188120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844489476117e1" y3="1.350922086333e1" z3="1.592524276074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844546222373e1" y3="1.492461746709e1" z3="2.621421240316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967965080038e1" y3="1.560631608401e1" z3="2.382225410213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.081134068909e-3" y3="1.706058648834e1" z3="-1.730109749381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219411482713e0" y3="1.775756374470e1" z3="1.021131445868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217090215710e0" y3="1.915796169274e1" z3="8.883015899131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.339451748996e-2" y3="1.983576916643e1" z3="7.196749677955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470427263276e0" y3="1.703569967669e1" z3="1.671755528679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265016414168e0" y3="1.775364662275e1" z3="2.957655488910e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273540000394e0" y3="1.912404301098e1" z3="6.384363965595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522188829122e0" y3="1.983225104759e1" z3="1.164498682611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906730533318e0" y3="1.699151343901e1" z3="2.126033747610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722338408535e0" y3="1.772633729121e1" z3="1.461814235246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740435802914e0" y3="1.913057930087e1" z3="6.442202272302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.969994679411e0" y3="1.984460149962e1" z3="4.445642777711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397030721871e0" y3="1.694881636459e1" z3="-1.546775758650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113239709002e0" y3="1.769127331329e1" z3="-2.329878835896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184822517258e0" y3="1.913798857505e1" z3="-4.606185619381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393614977505e0" y3="1.982406765021e1" z3="5.615944993756e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845639348124e0" y3="1.702375949508e1" z3="9.158435101904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631065657710e0" y3="1.773110795867e1" z3="2.920144707726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640221613173e0" y3="1.911206868749e1" z3="3.192890643376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863398177484e0" y3="1.984282002313e1" z3="6.265013687169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226550259907e1" y3="1.694113012479e1" z3="-1.824146585719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105919283254e1" y3="1.772421915110e1" z3="1.510264535239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108299243346e1" y3="1.912158958017e1" z3="2.925981094615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231404391411e1" y3="1.984516411183e1" z3="3.405373150431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478784407718e1" y3="1.702426280735e1" z3="1.767716936624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357804829472e1" y3="1.771544949673e1" z3="-1.985539353712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353331931238e1" y3="1.916944956280e1" z3="-4.608685203435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474929755418e1" y3="1.986896807625e1" z3="4.277525878489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721421322817e1" y3="1.704140858890e1" z3="1.894053931631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598380461306e1" y3="1.775202482141e1" z3="1.389049315625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598554156416e1" y3="1.916024421981e1" z3="4.072256998025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720691913733e1" y3="1.983285773364e1" z3="-1.444704473774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967767874629e1" y3="1.704721764180e1" z3="1.862497187213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844796028540e1" y3="1.776236507793e1" z3="1.634742447628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844083516559e1" y3="1.915447179222e1" z3="6.854195007345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966430500346e1" y3="1.986106875181e1" z3="8.525885839572e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.030258011075e-2" y3="1.636445398984e1" z3="-1.472255373678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.625535597686e0" y3="1.715222583740e1" z3="-1.335792229634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294521434696e1" y3="1.712077501594e1" z3="-1.364412922921e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.595725192362e0" y3="1.432989550501e1" z3="-1.537417793342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.023162995088e1" y3="1.445465900753e1" z3="-1.601107561885e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.689235887243e1" y3="1.399049415634e1" z3="-1.681934661858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.242595805067e0" y3="9.991776313547e0" z3="-1.417561198429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.781893558159e0" y3="8.903300494142e0" z3="-1.454149563764e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349531527200e1" y3="9.886637504479e0" z3="-1.377475123701e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.905953071007e0" y3="8.799898227232e0" z3="-1.354943317486e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043553469592e1" y3="8.892800876615e0" z3="-1.346861035218e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783539525572e1" y3="6.805589659966e0" z3="-1.380635928773e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.854910098927e0" y3="2.500999049943e0" z3="-1.337255862540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.536195484507e0" y3="2.466174074041e0" z3="-1.334354814951e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397617589836e1" y3="2.504716092283e0" z3="-1.381548899008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.316364210922e0" y3="1.435425161401e0" z3="-1.347085643341e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.900569304743e0" y3="1.033718987428e0" z3="-1.572974334855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660144322097e1" y3="4.798852187312e-1" z3="-1.395011284812e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,-.0394,.0627;-1.1975,.6954,.1018;-1.1425,2.1205,-.1162;.0703,2.8628,.1128;2.5404,-.0259,.1812;1.2832,.6902,-.1031;1.3061,2.1477,.0299;2.535,2.8425,.3041;4.9632,-.0015,.1525;3.7408,.6997,.2381;3.7079,2.1209,.2254;4.9294,2.8559,-.0798;7.3949,-.0299,-.0074;6.1911,.6531,.0789;6.2282,2.1049,-.0987;7.4431,2.847,.1696;9.8938,-.0059,.1593;8.6709,.7403,-.1737;8.621,2.1513,.2681;9.8567,2.8556,.3474;12.2964,.0014,.1588;11.0756,.7007,.2713;11.0754,2.1481,.339;12.2568,2.8572,.265;14.7106,.0108,.0428;13.5163,.6927,.0827;13.5088,2.1609,-.1003;14.7615,2.8862,.1204;17.2457,.0047,-.1812;15.9548,.767,-.142;15.982,2.1935,.207;17.1958,2.8504,.2777;19.6914,.0215,.131;18.4733,.7412,.1341;18.4325,2.1171,.2018;19.6336,2.8667,-.0529;.0364,4.2594,.1313;-1.2109,4.9782,.1666;-1.2082,6.4028,.2568;.0251,7.0997,.2446;2.4982,4.2546,.256;1.2772,4.9755,.1557;1.2728,6.3708,.1684;2.4913,7.0799,.2162;4.9645,4.2889,.1981;3.7376,4.9668,.3167;3.7269,6.3781,.3169;4.9403,7.0712,.2137;7.4039,4.2529,.161;6.1702,4.977,.2039;6.1751,6.39,.2356;7.3901,7.0829,.1535;9.8339,4.2686,.2354;8.6206,4.9623,.1827;8.6054,6.3781,.1795;9.8284,7.082,.1574;12.2958,4.2697,.2895;11.0603,4.9734,.2671;11.0489,6.3953,.2423;12.2888,7.1205,.2969;14.7625,4.3225,.2058;13.546,4.9934,.215;13.5328,6.3975,.2686;14.7638,7.1071,.2727;17.2322,4.2811,.188;15.9889,4.9991,.1359;15.9806,6.3985,.1274;17.1706,7.1564,-.1185;19.6821,4.308,.1637;18.4347,4.9769,.118;18.4802,6.3964,-.1483;19.7043,7.1106,.1805;.0008,8.4871,.1643;-1.2105,9.2109,.2568;-1.2312,10.6465,.2094;-.0246,11.3742,.1464;2.4511,8.4534,.0859;1.2186,9.1735,-.196;1.2468,10.6715,-.1138;2.516,11.3685,.182;4.8534,8.4754,-.146;3.6487,9.2426,.0742;3.7004,10.6699,.2532;4.926,11.3675,.2192;7.3715,8.5043,-.1348;6.0931,9.2576,-.2848;6.1384,10.6623,.1301;7.3536,11.3384,.2011;9.7942,8.4952,-.06;8.587,9.2547,.1563;8.5983,10.6294,.2153;9.8523,11.3512,.2054;12.2795,8.483,.1655;11.0978,9.2385,-.1503;11.0843,10.6646,.1177;12.2637,11.3675,.0919;14.766,8.5184,.2587;13.5407,9.1867,-.0435;13.5259,10.6835,-.164;14.7654,11.3895,.1153;17.2058,8.5701,.2206;15.9771,9.24,.3062;15.9845,10.6727,.2576;17.209,11.3845,.1557;19.6757,8.5158,.2447;18.4374,9.2336,.2381;18.421,10.668,.1849;19.6672,11.3641,.1508;-.0097,12.7545,.1193;-1.2333,13.4753,.2058;-1.2193,14.8741,.169;-.0053,15.6037,-.2147;2.5071,12.7691,.1957;1.2712,13.4744,.011;1.322,14.8947,-.1931;2.498,15.6342,.2645;4.9192,12.7835,.1952;3.7008,13.4948,.2192;3.6971,14.9144,.2811;4.9276,15.6015,.2883;7.3836,12.7621,.2432;6.1504,13.4818,.2269;6.1653,14.8804,.2684;7.3945,15.5584,.2378;9.8405,12.7404,.1895;8.5999,13.4612,.2429;8.5966,14.8648,.236;9.8316,15.5704,.06;12.2787,12.7858,.1343;11.048,13.4624,.112;11.068,14.8781,.1576;12.3023,15.56,.2493;14.7525,12.7954,.1637;13.5266,13.4738,.1898;13.524,14.8998,.25;14.7608,15.6224,.2494;17.2251,12.8105,.0382;15.9817,13.5258,.1159;15.9886,14.9407,.2271;17.2058,15.627,.2433;19.6409,12.7745,.158;18.4449,13.5092,.1593;18.4455,14.9246,.2621;19.6797,15.6063,.2382;.0031,17.0606,-.173;-1.2194,17.7576,.1021;-1.2171,19.158,.0888;.0234,19.8358,.072;2.4704,17.0357,.1672;1.265,17.7536,.0296;1.2735,19.124,.0638;2.5222,19.8323,.1164;4.9067,16.9915,.2126;3.7223,17.7263,.1462;3.7404,19.1306,.0644;4.97,19.8446,.0445;7.397,16.9488,-.1547;6.1132,17.6913,-.233;6.1848,19.138,-.0461;7.3936,19.8241,.0056;9.8456,17.0238,.0916;8.6311,17.7311,.0292;8.6402,19.1121,.0319;9.8634,19.8428,.0627;12.2655,16.9411,-.1824;11.0592,17.7242,.0151;11.083,19.1216,.0293;12.314,19.8452,.0341;14.7878,17.0243,.1768;13.578,17.7154,-.1986;13.5333,19.1694,-.0461;14.7493,19.869,.0428;17.2142,17.0414,.1894;15.9838,17.752,.1389;15.9855,19.1602,.0407;17.2069,19.8329,-.0144;19.6777,17.0472,.1862;18.448,17.7624,.1635;18.4408,19.1545,.0685;19.6643,19.8611,.0853;-.0903,16.3645,-1.4723;6.6255,17.1522,-1.3358;12.9452,17.1208,-1.3644;1.5957,14.3299,-1.5374;10.2316,14.4547,-1.6011;16.8924,13.9905,-1.6819;1.2426,9.9918,-1.4176;6.7819,8.9033,-1.4541;13.4953,9.8866,-1.3775;3.906,8.7999,-1.3549;10.4355,8.8928,-1.3469;17.8354,6.8056,-1.3806;-1.8549,2.501,-1.3373;5.5362,2.4662,-1.3344;13.9762,2.5047,-1.3815;1.3164,1.4354,-1.3471;8.9006,1.0337,-1.573;16.6014,.4799,-1.395;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="48">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="3.070362431977e-2" y3="-3.937780581548e-2" z3="6.266450678451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197536813796e0" y3="6.953647327432e-1" z3="1.018325937512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.142501587087e0" y3="2.120468388206e0" z3="-1.162315446709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.030881997499e-2" y3="2.862752570972e0" z3="1.128361071796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.540449274811e0" y3="-2.586123326648e-2" z3="1.811865159231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283242877077e0" y3="6.901565924239e-1" z3="-1.031199024617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.306142345303e0" y3="2.147740966294e0" z3="2.985799135014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534999993180e0" y3="2.842523042178e0" z3="3.041430533475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963153049208e0" y3="-1.547708409248e-3" z3="1.525279883953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740834065280e0" y3="6.997139254285e-1" z3="2.381441863362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707938029817e0" y3="2.120870689278e0" z3="2.254316844909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929372095459e0" y3="2.855915376336e0" z3="-7.977042851274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394946722073e0" y3="-2.989258669523e-2" z3="-7.356667611137e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191085330625e0" y3="6.530584290060e-1" z3="7.892477213072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.228249710599e0" y3="2.104926207469e0" z3="-9.873069919177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.443135972434e0" y3="2.847039755757e0" z3="1.696026330810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.893789176932e0" y3="-5.891180642416e-3" z3="1.593429478644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.670850814951e0" y3="7.402679434773e-1" z3="-1.736965118130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621009961031e0" y3="2.151298568701e0" z3="2.680803986800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856731204359e0" y3="2.855639550682e0" z3="3.473832627601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229636978350e1" y3="1.366047703592e-3" z3="1.587946040821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107558403569e1" y3="7.007424203372e-1" z3="2.713169544850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107538901299e1" y3="2.148071233876e0" z3="3.389703692059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225680832953e1" y3="2.857154603501e0" z3="2.650089166115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471061871901e1" y3="1.080354096793e-2" z3="4.280317242151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351625828584e1" y3="6.927331554275e-1" z3="8.265203658209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350878719256e1" y3="2.160860906953e0" z3="-1.003264569250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476150686189e1" y3="2.886222064519e0" z3="1.203902251907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724566630662e1" y3="4.657867345970e-3" z3="-1.812130185357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595484411691e1" y3="7.670477979343e-1" z3="-1.420209226476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598197348244e1" y3="2.193454100270e0" z3="2.069946905722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719580276868e1" y3="2.850384176543e0" z3="2.776619993892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969141692464e1" y3="2.147167209594e-2" z3="1.309824626058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847327770974e1" y3="7.411976607631e-1" z3="1.341315094283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843247352462e1" y3="2.117116889059e0" z3="2.017902825768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963362500445e1" y3="2.866721320382e0" z3="-5.285151333917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.639641719190e-2" y3="4.259413683827e0" z3="1.313279974269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210884872355e0" y3="4.978166476219e0" z3="1.666163378124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208176395519e0" y3="6.402847594191e0" z3="2.567743617651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505606242240e-2" y3="7.099746048596e0" z3="2.445942341611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498240999227e0" y3="4.254586481522e0" z3="2.560084777832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277248973226e0" y3="4.975510887322e0" z3="1.556669079555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272846700191e0" y3="6.370755098916e0" z3="1.684130288904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491276846398e0" y3="7.079856867404e0" z3="2.162075112690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964529063632e0" y3="4.288945189155e0" z3="1.980905438000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737608822851e0" y3="4.966759410928e0" z3="3.166691677415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726901244461e0" y3="6.378082608835e0" z3="3.168896339091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940278189972e0" y3="7.071244389693e0" z3="2.137218815796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403892617936e0" y3="4.252934610920e0" z3="1.610413395512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170152658615e0" y3="4.976971031264e0" z3="2.038780298435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175067948115e0" y3="6.390008375634e0" z3="2.356393296474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390125118107e0" y3="7.082910608111e0" z3="1.535332208297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833892168577e0" y3="4.268625301258e0" z3="2.354241707924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620606170980e0" y3="4.962265946400e0" z3="1.827335462387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605448808647e0" y3="6.378090876319e0" z3="1.794805657894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828432122574e0" y3="7.081956453098e0" z3="1.574130642896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229575006976e1" y3="4.269738180708e0" z3="2.894541661482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106034187217e1" y3="4.973405748162e0" z3="2.671398068393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104894777521e1" y3="6.395253939473e0" z3="2.423165680514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228878321572e1" y3="7.120509843830e0" z3="2.968958438125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476248513636e1" y3="4.322471441586e0" z3="2.058434287658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354595556040e1" y3="4.993435989405e0" z3="2.149513917900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353276464914e1" y3="6.397505775766e0" z3="2.685585073490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476380546407e1" y3="7.107113533537e0" z3="2.727220174512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723222929813e1" y3="4.281128759679e0" z3="1.880307112807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598888570058e1" y3="4.999098297881e0" z3="1.359158390042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598057881881e1" y3="6.398470854934e0" z3="1.273904396754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717060561833e1" y3="7.156353080881e0" z3="-1.184980672342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968213630865e1" y3="4.308023446001e0" z3="1.637186389002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843465272022e1" y3="4.976851069242e0" z3="1.180041584467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848024032090e1" y3="6.396406254866e0" z3="-1.482820848649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970426389215e1" y3="7.110600330515e0" z3="1.804927365142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.200838706555e-4" y3="8.487135401156e0" z3="1.643372869919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210500181628e0" y3="9.210879672981e0" z3="2.568002544499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231246770379e0" y3="1.064654598458e1" z3="2.094436861853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.456418880145e-2" y3="1.137416112590e1" z3="1.463570719997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451052794249e0" y3="8.453353133825e0" z3="8.586497111065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218560759050e0" y3="9.173541665021e0" z3="-1.960185643811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246794412181e0" y3="1.067150551832e1" z3="-1.138051912284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515968824966e0" y3="1.136849099668e1" z3="1.820412547191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.853362867966e0" y3="8.475359330253e0" z3="-1.460028475807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648666120227e0" y3="9.242614017474e0" z3="7.424394838339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700401902485e0" y3="1.066988060404e1" z3="2.532276365333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925953167248e0" y3="1.136749003881e1" z3="2.192146556677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371531012128e0" y3="8.504302440005e0" z3="-1.348474928173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.093137313953e0" y3="9.257582780249e0" z3="-2.848070153392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138380713073e0" y3="1.066232164668e1" z3="1.300987604152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.353648091741e0" y3="1.133836085297e1" z3="2.011262004964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.794232364325e0" y3="8.495151952666e0" z3="-5.998244993577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587008540192e0" y3="9.254746555214e0" z3="1.562945226194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598267774737e0" y3="1.062944330664e1" z3="2.153118477714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852258946944e0" y3="1.135118377729e1" z3="2.054371884302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227948480691e1" y3="8.483013026733e0" z3="1.655375853090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109779567653e1" y3="9.238484162929e0" z3="-1.503001578856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108431723326e1" y3="1.066455935673e1" z3="1.176759260073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226373502989e1" y3="1.136753727829e1" z3="9.192034976821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476602420170e1" y3="8.518372233469e0" z3="2.586508452759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354065141129e1" y3="9.186740131445e0" z3="-4.347365784045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352592818600e1" y3="1.068350214328e1" z3="-1.640271402097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476536363881e1" y3="1.138950649584e1" z3="1.153370872930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720579438173e1" y3="8.570149790115e0" z3="2.206122650005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706443956e1" y3="9.240020426860e0" z3="3.062410497019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598446397758e1" y3="1.067273118779e1" z3="2.575593762350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720898086621e1" y3="1.138451660548e1" z3="1.556876065317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967567235787e1" y3="8.515834540368e0" z3="2.447354144177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843738826500e1" y3="9.233587735960e0" z3="2.381089683188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842103345405e1" y3="1.066801872021e1" z3="1.849019854657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966718083072e1" y3="1.136411954294e1" z3="1.507670547910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.737231026047e-3" y3="1.275447798027e1" z3="1.193376354771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233269705773e0" y3="1.347528056090e1" z3="2.058063352340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219286806457e0" y3="1.487412027569e1" z3="1.690458858678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.332193192260e-3" y3="1.560370978851e1" z3="-2.147296434833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507092976392e0" y3="1.276906082266e1" z3="1.957489582946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271169811010e0" y3="1.347436016445e1" z3="1.100200393587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.322018037869e0" y3="1.489474544237e1" z3="-1.931266306809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497997923769e0" y3="1.563419929064e1" z3="2.644697920230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919188976704e0" y3="1.278351637570e1" z3="1.951813835943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700839090993e0" y3="1.349482084950e1" z3="2.192490055432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697106693951e0" y3="1.491437961327e1" z3="2.810865219002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927619841930e0" y3="1.560148735337e1" z3="2.883318250740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383628965992e0" y3="1.276213150840e1" z3="2.431614485423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150398992704e0" y3="1.348181822431e1" z3="2.268642775654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165266404758e0" y3="1.488037327099e1" z3="2.684352901162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394543384276e0" y3="1.555844483940e1" z3="2.378133941257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840535015420e0" y3="1.274040244207e1" z3="1.895476984254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599877429964e0" y3="1.346117982326e1" z3="2.428786030029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596634101744e0" y3="1.486480602588e1" z3="2.359547725289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831587055629e0" y3="1.557042156620e1" z3="6.003617617634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227874671612e1" y3="1.278580679359e1" z3="1.343475046095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104797418999e1" y3="1.346240396053e1" z3="1.120235065200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106803774213e1" y3="1.487814046335e1" z3="1.576471502017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230232538318e1" y3="1.556004330453e1" z3="2.493119839594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475246727821e1" y3="1.279538556242e1" z3="1.636939807007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352661212252e1" y3="1.347383345738e1" z3="1.898157550199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352400467952e1" y3="1.489983820447e1" z3="2.500368136807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476078294157e1" y3="1.562237590055e1" z3="2.493710274804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722513945048e1" y3="1.281049897431e1" z3="3.822054781626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598170596557e1" y3="1.352584706670e1" z3="1.159353772072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862652998e1" y3="1.494065361141e1" z3="2.271036442363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720579756235e1" y3="1.562698376123e1" z3="2.432585021939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964085495744e1" y3="1.277454991343e1" z3="1.580442188120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844489476117e1" y3="1.350922086333e1" z3="1.592524276074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844546222373e1" y3="1.492461746709e1" z3="2.621421240316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967965080038e1" y3="1.560631608401e1" z3="2.382225410213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.081134068909e-3" y3="1.706058648834e1" z3="-1.730109749381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219411482713e0" y3="1.775756374470e1" z3="1.021131445868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217090215710e0" y3="1.915796169274e1" z3="8.883015899131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.339451748996e-2" y3="1.983576916643e1" z3="7.196749677955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470427263276e0" y3="1.703569967669e1" z3="1.671755528679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265016414168e0" y3="1.775364662275e1" z3="2.957655488910e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273540000394e0" y3="1.912404301098e1" z3="6.384363965595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522188829122e0" y3="1.983225104759e1" z3="1.164498682611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906730533318e0" y3="1.699151343901e1" z3="2.126033747610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722338408535e0" y3="1.772633729121e1" z3="1.461814235246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.740435802914e0" y3="1.913057930087e1" z3="6.442202272302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.969994679411e0" y3="1.984460149962e1" z3="4.445642777711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397030721871e0" y3="1.694881636459e1" z3="-1.546775758650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113239709002e0" y3="1.769127331329e1" z3="-2.329878835896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184822517258e0" y3="1.913798857505e1" z3="-4.606185619381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393614977505e0" y3="1.982406765021e1" z3="5.615944993756e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845639348124e0" y3="1.702375949508e1" z3="9.158435101904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631065657710e0" y3="1.773110795867e1" z3="2.920144707726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640221613173e0" y3="1.911206868749e1" z3="3.192890643376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863398177484e0" y3="1.984282002313e1" z3="6.265013687169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226550259907e1" y3="1.694113012479e1" z3="-1.824146585719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105919283254e1" y3="1.772421915110e1" z3="1.510264535239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108299243346e1" y3="1.912158958017e1" z3="2.925981094615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231404391411e1" y3="1.984516411183e1" z3="3.405373150431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478784407718e1" y3="1.702426280735e1" z3="1.767716936624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357804829472e1" y3="1.771544949673e1" z3="-1.985539353712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353331931238e1" y3="1.916944956280e1" z3="-4.608685203435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474929755418e1" y3="1.986896807625e1" z3="4.277525878489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721421322817e1" y3="1.704140858890e1" z3="1.894053931631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598380461306e1" y3="1.775202482141e1" z3="1.389049315625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598554156416e1" y3="1.916024421981e1" z3="4.072256998025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720691913733e1" y3="1.983285773364e1" z3="-1.444704473774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967767874629e1" y3="1.704721764180e1" z3="1.862497187213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844796028540e1" y3="1.776236507793e1" z3="1.634742447628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844083516559e1" y3="1.915447179222e1" z3="6.854195007345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966430500346e1" y3="1.986106875181e1" z3="8.525885839572e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.030258011075e-2" y3="1.636445398984e1" z3="-1.472255373678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.625535597686e0" y3="1.715222583740e1" z3="-1.335792229634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294521434696e1" y3="1.712077501594e1" z3="-1.364412922921e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.595725192362e0" y3="1.432989550501e1" z3="-1.537417793342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.023162995088e1" y3="1.445465900753e1" z3="-1.601107561885e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.689235887243e1" y3="1.399049415634e1" z3="-1.681934661858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.242595805067e0" y3="9.991776313547e0" z3="-1.417561198429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.781893558159e0" y3="8.903300494142e0" z3="-1.454149563764e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349531527200e1" y3="9.886637504479e0" z3="-1.377475123701e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.905953071007e0" y3="8.799898227232e0" z3="-1.354943317486e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043553469592e1" y3="8.892800876615e0" z3="-1.346861035218e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783539525572e1" y3="6.805589659966e0" z3="-1.380635928773e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.854910098927e0" y3="2.500999049943e0" z3="-1.337255862540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.536195484507e0" y3="2.466174074041e0" z3="-1.334354814951e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397617589836e1" y3="2.504716092283e0" z3="-1.381548899008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.316364210922e0" y3="1.435425161401e0" z3="-1.347085643341e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.900569304743e0" y3="1.033718987428e0" z3="-1.572974334855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660144322097e1" y3="4.798852187312e-1" z3="-1.395011284812e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0307,-.0394,.0627;-1.1975,.6954,.1018;-1.1425,2.1205,-.1162;.0703,2.8628,.1128;2.5404,-.0259,.1812;1.2832,.6902,-.1031;1.3061,2.1477,.0299;2.535,2.8425,.3041;4.9632,-.0015,.1525;3.7408,.6997,.2381;3.7079,2.1209,.2254;4.9294,2.8559,-.0798;7.3949,-.0299,-.0074;6.1911,.6531,.0789;6.2282,2.1049,-.0987;7.4431,2.847,.1696;9.8938,-.0059,.1593;8.6709,.7403,-.1737;8.621,2.1513,.2681;9.8567,2.8556,.3474;12.2964,.0014,.1588;11.0756,.7007,.2713;11.0754,2.1481,.339;12.2568,2.8572,.265;14.7106,.0108,.0428;13.5163,.6927,.0827;13.5088,2.1609,-.1003;14.7615,2.8862,.1204;17.2457,.0047,-.1812;15.9548,.767,-.142;15.982,2.1935,.207;17.1958,2.8504,.2777;19.6914,.0215,.131;18.4733,.7412,.1341;18.4325,2.1171,.2018;19.6336,2.8667,-.0529;.0364,4.2594,.1313;-1.2109,4.9782,.1666;-1.2082,6.4028,.2568;.0251,7.0997,.2446;2.4982,4.2546,.256;1.2772,4.9755,.1557;1.2728,6.3708,.1684;2.4913,7.0799,.2162;4.9645,4.2889,.1981;3.7376,4.9668,.3167;3.7269,6.3781,.3169;4.9403,7.0712,.2137;7.4039,4.2529,.161;6.1702,4.977,.2039;6.1751,6.39,.2356;7.3901,7.0829,.1535;9.8339,4.2686,.2354;8.6206,4.9623,.1827;8.6054,6.3781,.1795;9.8284,7.082,.1574;12.2958,4.2697,.2895;11.0603,4.9734,.2671;11.0489,6.3953,.2423;12.2888,7.1205,.2969;14.7625,4.3225,.2058;13.546,4.9934,.215;13.5328,6.3975,.2686;14.7638,7.1071,.2727;17.2322,4.2811,.188;15.9889,4.9991,.1359;15.9806,6.3985,.1274;17.1706,7.1564,-.1185;19.6821,4.308,.1637;18.4347,4.9769,.118;18.4802,6.3964,-.1483;19.7043,7.1106,.1805;.0008,8.4871,.1643;-1.2105,9.2109,.2568;-1.2312,10.6465,.2094;-.0246,11.3742,.1464;2.4511,8.4534,.0859;1.2186,9.1735,-.196;1.2468,10.6715,-.1138;2.516,11.3685,.182;4.8534,8.4754,-.146;3.6487,9.2426,.0742;3.7004,10.6699,.2532;4.926,11.3675,.2192;7.3715,8.5043,-.1348;6.0931,9.2576,-.2848;6.1384,10.6623,.1301;7.3536,11.3384,.2011;9.7942,8.4952,-.06;8.587,9.2547,.1563;8.5983,10.6294,.2153;9.8523,11.3512,.2054;12.2795,8.483,.1655;11.0978,9.2385,-.1503;11.0843,10.6646,.1177;12.2637,11.3675,.0919;14.766,8.5184,.2587;13.5407,9.1867,-.0435;13.5259,10.6835,-.164;14.7654,11.3895,.1153;17.2058,8.5701,.2206;15.9771,9.24,.3062;15.9845,10.6727,.2576;17.209,11.3845,.1557;19.6757,8.5158,.2447;18.4374,9.2336,.2381;18.421,10.668,.1849;19.6672,11.3641,.1508;-.0097,12.7545,.1193;-1.2333,13.4753,.2058;-1.2193,14.8741,.169;-.0053,15.6037,-.2147;2.5071,12.7691,.1957;1.2712,13.4744,.011;1.322,14.8947,-.1931;2.498,15.6342,.2645;4.9192,12.7835,.1952;3.7008,13.4948,.2192;3.6971,14.9144,.2811;4.9276,15.6015,.2883;7.3836,12.7621,.2432;6.1504,13.4818,.2269;6.1653,14.8804,.2684;7.3945,15.5584,.2378;9.8405,12.7404,.1895;8.5999,13.4612,.2429;8.5966,14.8648,.236;9.8316,15.5704,.06;12.2787,12.7858,.1343;11.048,13.4624,.112;11.068,14.8781,.1576;12.3023,15.56,.2493;14.7525,12.7954,.1637;13.5266,13.4738,.1898;13.524,14.8998,.25;14.7608,15.6224,.2494;17.2251,12.8105,.0382;15.9817,13.5258,.1159;15.9886,14.9407,.2271;17.2058,15.627,.2433;19.6409,12.7745,.158;18.4449,13.5092,.1593;18.4455,14.9246,.2621;19.6797,15.6063,.2382;.0031,17.0606,-.173;-1.2194,17.7576,.1021;-1.2171,19.158,.0888;.0234,19.8358,.072;2.4704,17.0357,.1672;1.265,17.7536,.0296;1.2735,19.124,.0638;2.5222,19.8323,.1164;4.9067,16.9915,.2126;3.7223,17.7263,.1462;3.7404,19.1306,.0644;4.97,19.8446,.0445;7.397,16.9488,-.1547;6.1132,17.6913,-.233;6.1848,19.138,-.0461;7.3936,19.8241,.0056;9.8456,17.0238,.0916;8.6311,17.7311,.0292;8.6402,19.1121,.0319;9.8634,19.8428,.0627;12.2655,16.9411,-.1824;11.0592,17.7242,.0151;11.083,19.1216,.0293;12.314,19.8452,.0341;14.7878,17.0243,.1768;13.578,17.7154,-.1986;13.5333,19.1694,-.0461;14.7493,19.869,.0428;17.2142,17.0414,.1894;15.9838,17.752,.1389;15.9855,19.1602,.0407;17.2069,19.8329,-.0144;19.6777,17.0472,.1862;18.448,17.7624,.1635;18.4408,19.1545,.0685;19.6643,19.8611,.0853;-.0903,16.3645,-1.4723;6.6255,17.1522,-1.3358;12.9452,17.1208,-1.3644;1.5957,14.3299,-1.5374;10.2316,14.4547,-1.6011;16.8924,13.9905,-1.6819;1.2426,9.9918,-1.4176;6.7819,8.9033,-1.4541;13.4953,9.8866,-1.3775;3.906,8.7999,-1.3549;10.4355,8.8928,-1.3469;17.8354,6.8056,-1.3806;-1.8549,2.501,-1.3373;5.5362,2.4662,-1.3344;13.9762,2.5047,-1.3815;1.3164,1.4354,-1.3471;8.9006,1.0337,-1.573;16.6014,.4799,-1.395;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3194338</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.4139842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8376308</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-37284.5248903</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35676.5555308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1050315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8977006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.8735937</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9824642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9323666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.5235267</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1527743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.7233226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.5438663</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5214791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.8151515</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3156752</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2510883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.5250188</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8388396</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2759911</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.3121602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.1307827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2318768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0185131</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.9584289</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1984230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0587970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.1869655</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2534312</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0458441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8156626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1338099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9811563</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.1282606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1725884</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9668093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2465319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2068320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9354828</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4590282</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1734451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9292556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.5327255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1783344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9248015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.8288379</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1813360</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9218042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2896746</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1820507</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9230775</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.5844271</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1874325</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9265009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.6270395</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1898829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9239566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.6648964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1875748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9251544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.8201146</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9251047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.8690409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1893464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9243070</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.8994328</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1882857</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9244359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9172345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1883869</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9245778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9415394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885490</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9247448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9545214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885946</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9247381</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9565896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9245919</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9582225</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1884400</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9246719</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9621569</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885073</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9247855</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9634280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885746</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9247090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9635321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885101</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9246373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9620171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1885082</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.925389</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.339458198884e0 3.027666649224e-1 4.271645405098e-1 1.555651579994e0 -1.274876569141e0 -1.683470362634e-4 -1.101284163654e0 4.370796134270e-1 -5.010165867265e-1 -6.100735258794e-1 1.338406026798e0 1.960760714629e-1 -1.970138783083e-1 -1.240425868674e-1 -2.919561051221e-1 3.767878243575e-1 -8.462969416413e-1 -1.032634649727e-1 -3.567764469020e-1 8.410636720855e-2 -7.884528792128e-1 -2.727184906958e-1 2.163076621014e-1 -3.340014479536e-1 2.672164445518e-1 -1.150250817028e0 -1.138635987785e-1 -8.076947379162e-1 -5.088751551917e-2 -4.013262329991e-1 5.921861891112e-1 9.881847860651e-2 3.659462930421e-2 4.670410515490e-2 -4.906004481480e-2 3.498064678849e-1 1.529076409810e-1 -1.214246190452e-3 4.242824797433e-1 7.737441193786e-1 5.174148183373e-1 7.346106585670e-2 -3.923803943008e-1 -1.544297758879e-1 -4.816139350147e-1 -8.598138800249e-1 3.562808762934e-1 -1.660470940118e-1 -5.159497848536e-1 -5.269614486540e-1 
3.234504073994e-2 -3.808453702832e-1 -3.014376206727e-1 -1.473692128814e0 1.125388219208e0 -2.598013448917e-1 -2.818881708656e-1 -5.607678739736e-1 1.466319925255e-1 -1.318999096616e-1 3.535649548730e-1 -7.636621080313e-1 6.648742319286e-2 1.741141491523e-1 1.891494011441e-1 -1.364014916295e-1 -4.370461808538e-1 -4.021240753625e-1 7.226988684497e-2 9.410304771677e-1 6.222324551087e-1 -8.571243125174e-2 5.080410847456e-1 -9.537164465332e-2 1.192582401721e-2 -2.904604554839e-1 1.796181090097e-1 5.428939200923e-1 -8.278047740362e-1 -5.526647521851e-1 3.804152394290e-1 -4.128586786456e-1 5.642705211812e-1 -8.292889565494e-1 -5.480623753977e-2 3.801567723624e-1 7.559379691355e-2 -3.244961039732e-1 1.065705529097e-1 2.424453388046e-2 6.359302120645e-1 -1.024914744524e0 -1.409595193260e-1 4.307291603236e-1 -9.148577293212e-2 -3.000027080632e-1 8.551771766678e-2 -6.048410097447e-1 -1.631655752616e-1 -4.854125212404e-1 -7.772352322385e-2 -2.615679071045e-1 -8.202091666835e-1 1.389748460119e-1 1.604495874933e-1 
1.267172276173e0 7.388291453599e-2 -4.143919478661e-1 -1.700612109054e-1 -8.981193045342e-1 1.908265394204e-1 1.743730017234e-1 -2.028866474483e-1 4.160603870919e-2 4.427096553312e-1 -2.885616848879e-1 -8.472358474584e-4 1.730609014795e-1 -6.073613016138e-1 -1.853415220212e-1 6.840707632758e-1 4.209823080417e-1 1.996369891728e-1 3.548544761240e-2 -3.112821249992e-1 3.771339972364e-1 -7.556331923040e-1 9.733283621492e-2 2.156164519056e-1 -3.361118983371e-1 2.445863915502e-1 1.812345738228e-1 -7.605256164513e-1 -3.261025111008e-1 8.755663977756e-2 -3.655625335585e-1 -3.079209140226e-1 3.088542269764e-2 8.600646856456e-1 2.153546014622e-1 -1.087205183529e-1 -7.535254900757e-1 -1.187986563025e-1 -2.206041535904e-1 -3.145527873547e-2 1.827662722111e-1 1.843020065911e-1 5.520093543622e-1 -5.996228087829e-1 1.092919623954e-1 -8.279256757041e-2 3.737337296602e-1 -1.569273307076e-1 -1.622501644170e-1 -3.105730631716e-1 -3.893286299084e-1 8.882386608929e-1 -7.142310443373e-1 5.827570195250e-1 -6.455920587133e-1 
2.704093714791e-1 3.180226429666e-1 -1.669963960435e-1 1.516127347810e-1 4.627897649846e-3 7.085293458541e-1 -1.075161341579e0 1.116777692486e-1 -6.574173675892e-1 -1.401387598796e-2 -3.291883058732e-1 6.650325744256e-1 5.741237690295e-2 2.122668277416e-1 -5.044213914056e-1 2.444616982972e-1 3.595118920031e-2 -8.328091505720e-3 -5.834728004477e-1 -3.266774161854e-1 1.192183082944e-1 -7.222263078397e-1 -5.107278204032e-2 -1.008594303087e0 3.386316078656e-1 4.769433716993e-1 -7.432206309639e-2 2.309512110459e-1 2.785402324482e-1 8.375920067633e-2 -4.437280174058e-1 -2.514817213687e-2 -3.571176095460e-1 1.786311471897e-1 -1.425602212210e-1 3.928236626100e-1 9.484583624472e-2 2.864160249903e-1 -1.022575275472e0 1.563606034651e-1 3.862928293448e-1 6.598085630945e-1 -3.205934916111e-2 -2.243635537699e-1 -4.465307590246e-1 -4.102746313711e-1 -4.457720202249e-2 4.610606998792e-1 -5.192144779703e-1 3.014924130291e-1 -1.806598480894e-1 2.478590948197e-1 -6.360161993102e-2 -4.509894707413e-1 4.282721604288e-1 
-7.186333134656e-2 -7.584678158069e-1 4.332327628247e-1 -2.140415678496e-1 2.720848473171e-1 4.114242704104e-1 -3.112007087556e-1 1.638533403659e-2 -1.033484929455e-1 -1.887890962017e-1 8.429827672836e-1 -2.766195079761e-1 -2.180888352771e-1 -5.973588329150e-1 2.113696008148e-1 1.233302427497e0 3.648336439820e-1 6.035774415700e-1 3.954001063298e-1 2.261232900080e-2 -3.893569504298e-2 -1.684677755527e-1 -1.042465737744e0 3.680821988188e-1 7.077051200026e-2 -2.574946055390e-1 8.124242116801e-2 -7.553914044256e-1 -1.298417138253e-1 -1.275827021341e-1 -8.601773212871e-1 1.297978248642e-1 3.149198960376e-1 -1.548970638417e-1 -4.578819734223e-1 2.982006124130e-2 1.291654421823e-1 2.519480151765e-1 4.308921935332e-1 3.865003017276e-2 1.668169698864e-1 1.481712617443e-2 9.432812990448e-1 1.285418430288e-1 1.381568882340e-2 -4.208322137867e-1 1.171886240195e-1 1.311751993959e-1 -2.114800214143e-2 7.307142377788e-1 9.799626175632e-1 -4.227634674289e-1 -4.749818133339e-1 -2.083520666137e-2 -1.892085936032e-1 
3.719067929582e-1 -1.581672594710e-1 -2.415296437071e-1 -5.393321121745e-1 -3.006670730130e-1 6.872922754204e-2 1.350465064497e0 4.416383823881e-1 -9.215611086788e-2 -5.460697302374e-1 4.876142254737e-3 6.716300858570e-1 -1.152481467316e-1 3.046580971625e-1 4.829722183964e-2 2.932054163162e-1 6.528770127797e-1 5.474823990907e-2 9.465502107154e-1 2.294631382426e-4 -1.401148969913e-1 -9.362830457759e-1 4.563466691579e-2 -3.185038210724e-1 -2.236884397061e-1 -1.153813814812e-1 1.399879844208e-2 9.569608610723e-1 -3.819015899825e-1 9.255441868980e-2 4.126185256286e-1 -5.251286851578e-1 -1.440370211702e-1 -4.040407465749e-1 5.214539610797e-1 -2.326762742175e-1 -8.861811890569e-1 5.415326551410e-1 -7.310676837835e-1 1.490670058789e-1 -3.103000624250e-1 -7.858868119278e-2 -1.842206727305e-1 -3.049160366103e-1 -6.331952550535e-2 -3.923160840542e-1 6.990022977730e-1 -1.047118174493e-1 5.413245309147e-1 -3.484360547440e-1 2.015875375048e-1 -6.255436940439e-1 -5.666078102302e-1 3.091764596178e-1 6.125740943072e-1 
7.035636181951e-1 -7.697554587557e-2 3.095706372038e-1 2.393256536759e-1 -2.662633875509e-1 -3.370679573856e-1 6.711394084722e-1 -3.499910081577e-1 3.894183729210e-1 -7.091374682626e-1 -4.528370964138e-1 -3.077650858095e-1 -2.185436084059e-1 1.171544635991e-1 -5.139236668692e-1 -1.055582801953e0 -1.330739442840e0 -4.891267930123e-1 6.830113290338e-1 -1.233959319178e0 -1.655730624254e-1 2.421166593639e-1 -6.264559378368e-1 4.586339416996e-2 3.636018023588e-2 5.626725048137e-1 3.240240039187e-1 -4.745926846067e-1 3.049251760314e-1 7.725043342247e-2 2.753929635085e-1 3.155235677149e-1 2.053698718965e-1 -8.040561751979e-2 -1.839975827003e-2 -6.270887214725e-1 1.752527483390e-1 2.111463704443e-1 5.119859913896e-1 -5.129337143802e-1 2.199238757476e-1 -2.362553920229e-1 3.437441004835e-1 -5.618135691327e-2 -2.415183705884e-1 -1.615721933725e-1 -6.292169897860e-2 -4.624256354749e-1 7.415619199227e-2 4.106104048333e-1 1.073621955503e-2 -5.463280539023e-1 3.750066134958e-1 -6.758866118418e-2 -1.356597255607e-1 
2.612419815874e-1 -2.556682453152e-1 3.461749299741e-1 -1.112226495091e0 5.329042411759e-1 -6.046917918915e-1 2.918302558939e-1 1.729715754375e-1 -6.663984078020e-1 6.229877750837e-1 4.219248564640e-1 -3.086113318079e-1 -7.645680003113e-1 -5.465829682409e-1 -1.363270539091e-2 -3.288933597854e-1 1.500917655055e-1 -2.751402924954e-1 -1.581343554856e-1 -5.958520812142e-1 5.547779033860e-1 -2.867172441148e-3 6.486221946983e-2 -3.794542757016e-1 -8.496087212039e-2 1.036444690698e-1 2.078272829029e-1 -3.003857065930e-3 -6.102358714136e-1 8.561251472918e-2 -3.995322150169e-1 3.379707519683e-1 -2.535143671528e-1 -1.158303242301e0 -2.874008563584e-1 4.298360617916e-2 3.109591144408e-1 5.870853698433e-1 1.118060006146e0 2.505642403918e-1 7.281898414748e-1 5.436648431051e-1 4.662537202797e-1 5.307600721995e-1 3.873818537169e-1 3.460593445622e-1 4.273693272544e-1 -5.989739241649e-1 -7.288398934297e-2 5.629969838399e-2 1.096274367699e-1 -3.326264494546e-2 4.596090300768e-1 1.488530082058e-1 -2.302795098754e-1 
-1.390342082583e0 -1.183936620168e-1 2.356173303329e-1 -3.118591157701e-1 -8.518829988719e-2 1.975712950118e-1 4.487162934682e-1 8.083582121676e-1 1.199676873843e-2 8.064727536591e-1 -3.992016688747e-1 3.144228874153e-1 7.127188870704e-2 -2.501688949865e-1 7.431451585956e-2 -6.322351832247e-2 6.463636874464e-1 2.671450119386e-2 -1.923925358135e-1 4.155220021612e-1 1.843929925465e-1 8.137309758725e-3 5.856013730430e-1 -2.839794558119e-1 -6.578831881752e-1 -8.157945767535e-1 4.625571433446e-1 -6.848310787648e-3 5.773734493376e-1 2.252109917670e-1 -1.366967606607e-1 3.532615152510e-1 3.153462651126e-1 1.092749145894e0 2.688745935401e-1 8.425896639013e-1 -1.683073466800e0 1.269564706711e0 3.446550017059e0 -6.594112004146e-1 5.040737165912e-1 5.138095897602e-2 2.342541151258e-1 3.605089740974e-1 -3.014108059193e-1 2.251118758484e-2 -5.314459226177e-1 -4.398188464066e-1 -5.640940115204e-2 -7.960564613304e-1 -3.016960857648e-1 -9.657326580317e-2 8.323152757393e-1 -2.563056245974e-1 1.719170233573e-1 
-5.611872259083e-2 3.489922956847e-1 8.668863596589e-2 3.947058704868e-1 1.810813589394e0 -5.317889155418e-1 -4.974815019248e-1 8.372798646802e-2 -2.031943137651e-2 3.892295902496e-1 -1.151680682580e-2 -2.106942347269e-1 4.923171540353e-1 9.405021402694e-3 1.787419056654e-2 5.137897429973e-2 -3.209714698575e-1 -6.512171352744e-1 1.030524731593e-1 1.180864504050e-1 3.643718042465e-1 -1.897366283690e-1 5.542683417501e-2 -5.413830025938e-1 2.258429938149e-1 -2.441861585791e-1 2.380246395112e-1 -5.699208700708e-2 3.407601567395e-1 2.681218825182e-1 -8.174039715039e-1 3.551074495527e-1 5.884704647264e-1 4.094489977753e-1 -1.202198576733e-1 -2.319203918880e-1 4.168139130093e-2 2.178910658108e-1 4.178366439668e-1 8.813954643338e-2 -5.375472484530e-2 -4.445908841821e-2 -1.314683843891e0 5.950629878358e-2 -1.131473574528e-1 2.727675377468e-1 1.794117887754e-1 5.475325930868e-1 7.715696492910e-1 1.812447763887e-1 -8.330660222289e-2 -3.078111635183e-1 3.314290085782e-1 1.861583536127e0 -8.403756869869e-1 
-4.343061886605e0 9.318701041635e-1 1.015997641361e0 -2.258371401848e0 -1.198941964045e0 -7.857582543381e-1 2.363936891768e0 8.609439707391e-1 2.024356324433e0 1.425835192917e0 -1.168051725014e0 -1.851211783248e0 1.313621400321e0 -2.505580117227e-2 -3.025610082343e-1 3.320236354155e-1 7.694442479983e-1 -3.330645816567e-1 -6.821132662929e-1 5.491261019369e-1 -1.748229393640e-1 3.688560920398e-1 2.112149644993e0 2.091416427038e-1 1.819180238361e-1 -4.039114873717e-1 -6.400620604822e-1 -9.095087604097e-1 4.619557018035e-2 2.218758677465e-1 1.997581532657e-1 3.956447465883e-2 1.694871835372e-1 3.053202914870e-1 1.223552143884e-1 2.547809267577e-1 -1.082387339427e-1 9.400001634004e-1 4.553277655383e-1 4.798185998931e-2 2.987166256218e-1 4.133554088930e-1 4.536162793195e-1 -6.612639884082e-1 -1.664514707608e-1 1.280078291237e0 1.965600267445e-1 1.022292893006e-2 -3.994014759637e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.812483042956e-2 -1.938132933712e-1 -9.275485892591e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.343061886605e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.788062093588e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.343061886605e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015182335508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063885853111e-1 5.044010473151e-1 4.595467545210e-1 7.753179699006e-1 4.574430799242e-1 5.065923835090e-1 1.649335407988e-1 4.806802388771e-1 4.922312273875e-2 3.383261600806e-2 3.914849332655e-3 2.779439046244e-2 4.511375680913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015263931021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975567979428e-1 5.085265782989e-1 4.606615352195e-1 7.635379094876e-1 4.599064180743e-1 4.842165126064e-1 1.755405434892e-1 5.037555872317e-1 4.618581796359e-2 2.733406672108e-2 4.776124319354e-3 3.466927505345e-2 4.859676461317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977734410408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891936329811e-1 5.879934115970e-1 3.851317713533e-1 5.951683687426e-1 3.786895922863e-1 5.502414312045e-1 2.893376340722e-1 5.164681959088e-1 5.198854330472e-2 6.096992449423e-2 5.844606992178e-2 5.930339935727e-2 5.480243518399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031637775873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089339904126e-1 5.024536281285e-1 4.542261537531e-1 7.752754338019e-1 4.704092933169e-1 5.084939794312e-1 1.739919176904e-1 4.759139239353e-1 4.900635027619e-2 3.296885995705e-2 6.958852644784e-3 2.656014979583e-2 4.644524272886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005712335864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020302308491e-1 5.101220685133e-1 4.629612156694e-1 7.569461526138e-1 4.651023448226e-1 5.010854686468e-1 1.698934707225e-1 4.775391625805e-1 4.812714281923e-2 3.353730773646e-2 4.933382083206e-3 2.695950855567e-2 4.647488025134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988996950809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.773288463935e-1 5.981288134243e-1 3.761187953848e-1 5.842196089149e-1 3.877018920768e-1 5.239904503023e-1 2.910415608552e-1 5.574672696469e-1 5.762480658665e-2 6.158668328812e-2 6.149131304466e-2 6.281103805910e-2 4.948587283240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948286052615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820921224104e-1 5.993124390795e-1 3.923146557911e-1 5.595508037579e-1 3.835985189009e-1 5.306236982646e-1 2.713988844523e-1 5.654861804990e-1 5.191845877352e-2 4.744656045474e-2 5.871577488640e-2 5.757445275048e-2 4.825350259356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025615508142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750573986715e-1 5.179944919901e-1 4.588705846000e-1 7.789277604343e-1 4.560264027349e-1 5.007390727852e-1 1.832632043647e-1 4.897895401883e-1 4.853338558659e-2 3.306257466478e-2 5.064964741735e-3 3.008210415532e-2 4.820402322408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991801756806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704653213987e-1 5.213592866889e-1 4.538448875766e-1 7.474549593539e-1 4.295643255194e-1 4.996493475150e-1 1.843722093953e-1 5.193526517780e-1 4.747192371653e-2 3.207361691259e-2 3.000050293560e-3 3.571853074007e-2 4.747464591760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999119599200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686833659372e-1 5.233551968225e-1 4.397275857766e-1 7.480381977877e-1 4.521276298753e-1 5.057057527663e-1 1.864583109660e-1 5.074655649188e-1 4.687423137682e-2 3.307565345629e-2 2.994361352512e-3 3.553356417578e-2 4.908018398794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995472166853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888105749312e-1 5.180091739253e-1 4.376032830164e-1 7.152179014396e-1 4.795662311921e-1 5.156547189137e-1 1.887128855943e-1 4.848045487665e-1 4.640552293353e-2 3.597836985207e-2 6.548534988451e-3 2.907221167405e-2 4.908820962572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990518638923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949142237840e-1 5.826323487926e-1 3.930155138671e-1 5.855693685883e-1 3.925436012898e-1 5.423582321029e-1 2.960623747817e-1 5.199756120278e-1 4.974686287432e-2 6.238895367029e-2 6.318573742449e-2 5.421055777944e-2 5.391525194051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007565362002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167011997537e-1 5.086897922147e-1 4.507393666919e-1 7.465515296768e-1 4.710885147204e-1 5.026582425583e-1 1.591218551990e-1 4.911528419409e-1 4.608099079062e-2 3.217594346709e-2 5.573208153278e-3 2.956103127927e-2 4.747084555607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016453013855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875353055602e-1 5.128551285240e-1 4.580138659611e-1 7.557060646298e-1 4.453130954385e-1 4.816472532786e-1 1.876741891139e-1 5.248077632080e-1 4.494827739046e-2 2.577283502233e-2 4.544028796674e-3 3.593712573852e-2 5.169808119336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969053405272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959609269937e-1 5.898521666320e-1 3.772159251753e-1 5.919961258014e-1 3.788284886393e-1 5.538050475833e-1 2.811751927794e-1 5.211746473600e-1 5.099109219717e-2 5.910558749340e-2 5.793282052285e-2 5.744055870912e-2 5.357482538542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029184608200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899235816445e-1 5.071220953653e-1 4.336003937621e-1 7.526873819336e-1 4.707357355132e-1 5.147223880554e-1 2.033064828849e-1 4.912678676453e-1 4.871600367203e-2 3.471491130541e-2 6.023778279667e-3 2.679133320322e-2 4.957265493525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997194306696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907815064956e-1 5.281850578387e-1 4.448197814084e-1 7.200789714755e-1 4.809066931215e-1 5.068965003290e-1 1.728716743404e-1 4.900656767935e-1 4.439496681742e-2 3.232127344040e-2 1.030546633143e-2 2.738015812243e-2 4.818658018217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960499171053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.348470212815e-1 6.207657841542e-1 3.728017638320e-1 5.576882577838e-1 3.606706594691e-1 5.245508843586e-1 3.288089784991e-1 5.351335517093e-1 5.075777314058e-2 7.723095333533e-2 7.865446485325e-2 7.510871903734e-2 4.348035959905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991026613671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781585423512e-1 5.445032778614e-1 5.040847920668e-1 6.827957026210e-1 4.501676782839e-1 4.704426639068e-1 1.782142521329e-1 5.134943641560e-1 4.721039549857e-2 2.457560839829e-2 1.337601482091e-2 3.831020109435e-2 4.569312047924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990197455388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836138812756e-1 5.163500409382e-1 4.442852429020e-1 7.440540770013e-1 4.375305693003e-1 5.066357228364e-1 1.854941025319e-1 5.070265790147e-1 4.821629543426e-2 3.333849293774e-2 4.042514724004e-3 3.214878463156e-2 4.746115185973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990350310352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770684673104e-1 5.192793386037e-1 4.484554151544e-1 7.507850751917e-1 4.373178869410e-1 5.021653336432e-1 1.764817673278e-1 5.136487836921e-1 4.702235530095e-2 3.107618350384e-2 2.634157979793e-3 3.669110941721e-2 4.772443628619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001844783043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781895134294e-1 5.173327003643e-1 4.444034309071e-1 7.447586291960e-1 4.524177025910e-1 4.982242507269e-1 1.893925927779e-1 5.089174154681e-1 4.531733663073e-2 3.269548388294e-2 3.611490906845e-3 3.619008530630e-2 5.039415085594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992531450224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713060295713e-1 5.233117727354e-1 4.394891040001e-1 7.362231417876e-1 4.461583240853e-1 5.063077261016e-1 1.867911164511e-1 5.159104576987e-1 4.551369548983e-2 3.401501093128e-2 2.559075601348e-3 3.532936901687e-2 4.961662675393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012303229930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973785161620e-1 5.112580668684e-1 4.519726222048e-1 7.509638047510e-1 4.702767286231e-1 5.038607310041e-1 1.780406119192e-1 4.894357987333e-1 4.643964852989e-2 3.194989302659e-2 5.960956751862e-3 2.679785851004e-2 4.796799284587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014850432021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965254957432e-1 5.079323711881e-1 4.441405347216e-1 7.549281511293e-1 4.656670449509e-1 5.069722818636e-1 1.820115231954e-1 4.936235855357e-1 4.819556634355e-2 3.411476756583e-2 4.555766597217e-3 2.836938702776e-2 4.781395615856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015858428930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994751699992e-1 5.097584500151e-1 4.584058401941e-1 7.602666954191e-1 4.480288189922e-1 4.863434845825e-1 1.759431088287e-1 5.181515210861e-1 4.630850433900e-2 2.437773125312e-2 4.420254716217e-3 3.560162260724e-2 4.877722689742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001956157382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.598008543172e-1 6.080677843862e-1 3.743468223203e-1 5.750347701475e-1 3.798485880510e-1 5.456472098316e-1 3.099380410967e-1 5.283496627854e-1 4.928289706562e-2 7.257752576063e-2 7.427625831609e-2 6.930583744923e-2 5.547990585452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926799457090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.206829832482e-1 5.881901341036e-1 4.154710898709e-1 5.727535013938e-1 4.210932215537e-1 5.386013218782e-1 2.234222662186e-1 5.284772425963e-1 4.775553979886e-2 4.201771259475e-2 3.687452552143e-2 4.199938845065e-2 4.946052986124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981931900128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971207394237e-1 5.814327183210e-1 3.744329970570e-1 6.027557747210e-1 3.974263802236e-1 5.511699307195e-1 2.847349218120e-1 5.136892631242e-1 5.078441436704e-2 6.239154991538e-2 5.823255981572e-2 5.327727566186e-2 5.448337496652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986656327875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024578119785e-1 5.821464018511e-1 3.937346550071e-1 5.892088731567e-1 3.885168616017e-1 5.369527570509e-1 2.916321555967e-1 5.171165754189e-1 5.065440365500e-2 5.985215763926e-2 6.501148604398e-2 5.721287080731e-2 5.215931806820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032047739927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006173295380e-1 5.049460438313e-1 4.825690087040e-1 7.625149444117e-1 4.529967823929e-1 4.651122471734e-1 1.869812235405e-1 5.120127693598e-1 4.623117673999e-2 2.509172639046e-2 7.810299317505e-3 3.513988337647e-2 5.002430515081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993685554239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748722916695e-1 5.201791345596e-1 4.523985152042e-1 7.534027789273e-1 4.489751458719e-1 4.939920824199e-1 1.790645476925e-1 5.027201775479e-1 4.703564491011e-2 3.360400525603e-2 2.311384724453e-3 3.781583666789e-2 4.731400878718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996987811597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761471929235e-1 5.184879297745e-1 4.472921441548e-1 7.522669011627e-1 4.349698874069e-1 5.034786065992e-1 1.813011894500e-1 5.157493292733e-1 4.740937139032e-2 3.432734394787e-2 2.300740248019e-3 3.540193889336e-2 4.785523637282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010666629454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892776097183e-1 5.135403654699e-1 4.499175262694e-1 7.395892975364e-1 4.775788393370e-1 5.098484773959e-1 1.891102765080e-1 4.765932921319e-1 4.919465987239e-2 3.525363751581e-2 6.186362676729e-3 2.871384804944e-2 4.586243697266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014122953686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892190844590e-1 5.112074167136e-1 4.447863328046e-1 7.622124664169e-1 4.663088781262e-1 5.126827389116e-1 1.877626474129e-1 4.776869758074e-1 4.990229970370e-2 3.374634120440e-2 5.848087823102e-3 2.763979978754e-2 4.511988451494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972919018466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.009877712106e-1 5.841320579968e-1 3.804871049221e-1 5.909813456078e-1 3.978324551673e-1 5.470615885490e-1 2.811585892558e-1 5.137415681995e-1 5.015039839207e-2 5.948741102724e-2 6.291388371089e-2 5.186397419367e-2 5.212087023327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996943564166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834590746355e-1 5.149202275764e-1 4.553458704956e-1 7.633556239915e-1 4.448279062713e-1 4.995767896149e-1 1.747496785851e-1 4.960547038284e-1 4.818825858386e-2 3.600847090706e-2 2.280961856250e-3 3.290051460573e-2 4.527548321400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002372115561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793408015212e-1 5.161457988431e-1 4.496945944084e-1 7.629955450503e-1 4.448524844797e-1 4.987975861568e-1 1.786476548593e-1 5.077963080760e-1 4.686502543698e-2 3.263273585287e-2 2.488140252310e-3 3.485148134169e-2 4.726395928224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994239443094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725340666957e-1 5.219276630303e-1 4.424183213660e-1 7.496123032512e-1 4.431643206336e-1 5.082837596667e-1 1.774331938291e-1 5.115049495416e-1 4.697985020537e-2 3.539688711840e-2 1.785530426685e-3 3.488165978372e-2 4.831693754602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001317006083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826838106410e-1 5.160105072007e-1 4.504432326289e-1 7.656176025568e-1 4.429071506227e-1 5.057465622104e-1 1.739696522878e-1 5.005278488057e-1 4.859031778279e-2 3.542357519260e-2 1.924411696029e-3 3.143812978710e-2 4.603420467107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989383678817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854080895808e-1 5.178294629036e-1 4.462804772057e-1 7.426941738045e-1 4.454550461720e-1 5.069681428072e-1 1.707103887472e-1 5.071528370104e-1 4.710409929576e-2 3.711084373143e-2 2.249687575228e-3 3.315520510887e-2 4.726522487389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996947249825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769354210353e-1 5.178918407523e-1 4.413891423449e-1 7.623437170953e-1 4.426235056541e-1 5.134555708105e-1 1.744801057793e-1 5.041232851452e-1 4.835744560445e-2 3.417360777997e-2 1.973752183079e-3 3.284828455592e-2 4.635157108460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986604500623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774759492823e-1 5.218271802076e-1 4.378011062537e-1 7.448793482677e-1 4.455240972376e-1 5.173325444774e-1 1.690917553849e-1 5.045680116577e-1 4.837832007342e-2 3.723072154856e-2 1.806446547563e-3 3.451113386149e-2 4.617788582357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018533698613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767243104761e-1 5.124520115935e-1 4.415075653426e-1 7.656251005272e-1 4.398070160017e-1 5.058768911292e-1 1.966694329447e-1 5.120909857494e-1 4.790578824556e-2 3.359856839238e-2 3.924759607615e-3 3.448091734517e-2 4.787035125796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008026427393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938261049955e-1 5.108318277566e-1 4.678614372765e-1 7.467107766845e-1 4.386163425932e-1 4.770342231989e-1 1.847158582289e-1 5.258176175622e-1 4.637440957248e-2 2.600552479977e-2 5.280135887828e-3 3.604347229944e-2 4.890869653685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998851240796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784909026405e-1 5.179214632691e-1 4.423399080961e-1 7.647093104480e-1 4.438833939876e-1 5.079603747756e-1 1.754044116783e-1 5.043790430063e-1 4.744912070613e-2 3.321267737823e-2 1.892877309073e-3 3.369528775979e-2 4.751246974087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992875486277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732783766722e-1 5.225393144475e-1 4.454055377022e-1 7.421975232164e-1 4.453709160369e-1 5.068544237574e-1 1.816725864522e-1 5.081077160667e-1 4.755438458930e-2 3.419308144655e-2 2.596630461636e-3 3.581831973151e-2 4.728667569595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026056228080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933596431009e-1 5.047787783868e-1 4.806331815791e-1 7.838351147634e-1 4.431415586854e-1 4.561319281232e-1 1.850069359616e-1 5.177384772767e-1 4.498422364993e-2 2.604371768008e-2 6.410903537599e-3 3.512428954364e-2 4.886747579114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986677785223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754992259668e-1 5.209686872297e-1 4.425847401522e-1 7.496136979021e-1 4.396266467037e-1 5.103809001527e-1 1.754962640166e-1 5.070123396726e-1 4.771535193678e-2 3.595965639953e-2 2.495678989675e-3 3.266656798927e-2 4.665802811139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993840887557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724374806846e-1 5.217819677159e-1 4.370783037079e-1 7.450086291326e-1 4.404084272449e-1 5.148090863120e-1 1.833204933703e-1 5.143010527574e-1 4.819607058074e-2 3.316823360432e-2 2.333338930126e-3 3.324148194122e-2 4.775632157503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992885928291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653476304360e-1 5.254562205101e-1 4.451135017358e-1 7.435397245845e-1 4.394415810233e-1 5.069474798921e-1 1.821611910005e-1 5.151397248163e-1 4.750463972905e-2 3.314702531491e-2 2.095465605444e-3 3.915176752027e-2 4.783997612298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030233162898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952233306690e-1 5.034687778730e-1 4.691454813990e-1 7.918243431679e-1 4.480449700081e-1 4.724431356681e-1 1.765182761907e-1 5.112110858672e-1 4.631785987566e-2 2.762222774382e-2 5.334933956743e-3 3.505684542816e-2 4.802189505027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993980436307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725153499755e-1 5.208060960689e-1 4.399347141621e-1 7.459630797816e-1 4.393946510805e-1 5.142279971330e-1 1.836347396326e-1 5.140878458723e-1 4.750931382315e-2 3.351376011244e-2 2.354835945742e-3 3.255374706896e-2 4.748430565069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994268624477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690178267287e-1 5.212932350810e-1 4.303769696911e-1 7.560276121681e-1 4.337104083979e-1 5.155127307101e-1 1.844070131409e-1 5.209252160388e-1 4.717322792219e-2 3.225650172576e-2 1.833021340467e-3 3.336882852948e-2 4.836603300246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996975530308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769834199329e-1 5.197795026528e-1 4.429393758149e-1 7.453224047645e-1 4.422221764954e-1 5.117175094912e-1 1.750469252745e-1 5.123492335858e-1 4.805302684432e-2 3.541383817050e-2 1.506700947348e-3 3.808265309301e-2 4.755876324045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021129083736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934314193810e-1 5.082758811341e-1 4.573294083575e-1 7.631938847792e-1 4.495216417068e-1 4.892078975261e-1 1.826697632876e-1 5.144062730830e-1 4.677551920805e-2 2.803534640311e-2 5.015382446043e-3 3.456923901719e-2 4.869742740589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997811815901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898104584068e-1 5.139911748459e-1 4.571061434619e-1 7.638147800028e-1 4.473856039922e-1 4.976044489274e-1 1.687729658144e-1 4.965727619616e-1 4.854404032796e-2 3.396670487862e-2 2.727278405969e-3 3.152198780762e-2 4.599346706801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991056496119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830169399924e-1 5.169790975550e-1 4.404362741756e-1 7.562131958273e-1 4.406153733759e-1 5.075660254406e-1 1.705621294307e-1 5.128532058653e-1 4.673860177471e-2 3.237458626045e-2 1.731885097693e-3 3.372830577585e-2 4.824087554778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990193407792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822017109758e-1 5.181366610637e-1 4.460596433551e-1 7.533156965326e-1 4.426551437324e-1 5.042329511172e-1 1.729122770194e-1 5.066971050487e-1 4.780527481687e-2 3.349374103787e-2 2.522067909545e-3 3.343490214980e-2 4.672623303248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998832372326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730950672102e-1 5.202583525982e-1 4.513442726731e-1 7.522381168297e-1 4.474487349631e-1 5.073930800879e-1 1.839462750526e-1 4.971322406017e-1 4.976461493431e-2 3.587537943489e-2 2.299184069381e-3 3.241770054867e-2 4.561935332211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006264644090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794816231889e-1 5.158910363562e-1 4.424976918119e-1 7.547010336403e-1 4.365978192260e-1 4.944974930200e-1 1.884153432166e-1 5.270895729036e-1 4.646335898992e-2 3.128909204404e-2 4.351640414324e-3 3.519902876108e-2 4.978991051750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994978175585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715871422329e-1 5.227499866951e-1 4.456858489661e-1 7.401346552041e-1 4.433741774771e-1 5.117259809023e-1 1.832394826283e-1 5.097210489288e-1 4.796903133040e-2 3.403380149527e-2 2.652930237280e-3 3.533496872229e-2 4.676912076468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990608200469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835417129473e-1 5.168752590072e-1 4.429203324448e-1 7.571622783635e-1 4.445630643490e-1 5.118717593117e-1 1.700325651086e-1 5.014958969302e-1 4.849365027863e-2 3.390741619709e-2 1.793010521599e-3 3.193701774084e-2 4.601423726800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999634965516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814128948893e-1 5.173313670890e-1 4.433834229921e-1 7.607310615590e-1 4.446650124026e-1 5.053794155004e-1 1.750856681702e-1 5.043987346135e-1 4.722536969202e-2 3.730782093562e-2 1.914762769131e-3 3.336741201444e-2 4.743202288916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997185037569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827288203149e-1 5.164805874087e-1 4.458062746409e-1 7.531630394912e-1 4.513150656379e-1 5.019047206705e-1 1.758117297082e-1 5.035041758077e-1 4.716489575984e-2 3.359168705247e-2 2.648173855712e-3 3.598090533963e-2 4.708496188166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991568678555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724867395139e-1 5.209624897132e-1 4.485366326666e-1 7.497898494080e-1 4.326045763160e-1 5.059477125816e-1 1.824087136561e-1 5.119944920100e-1 4.768293149425e-2 3.446628022133e-2 2.671129474934e-3 3.538302598373e-2 4.663410551525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010833465826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937285354565e-1 5.094540645583e-1 4.291959836213e-1 7.538810732169e-1 4.645111341394e-1 5.219347768723e-1 1.890627755013e-1 4.867311619273e-1 4.841927072605e-2 3.452845209334e-2 5.541753300565e-3 2.711607709130e-2 4.672840732162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975227616666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882341907588e-1 5.872168902011e-1 3.892974444916e-1 5.770369841417e-1 3.929911812980e-1 5.491758485479e-1 2.965963870235e-1 5.168178351995e-1 5.055424966908e-2 5.769115859818e-2 6.263593687987e-2 5.425118170641e-2 5.272832815044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012044956347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934523791795e-1 5.111379152036e-1 4.691160383948e-1 7.658490901033e-1 4.425351367890e-1 4.735673726429e-1 1.747360519086e-1 5.170874582109e-1 4.603641145200e-2 2.645410427518e-2 4.356937822850e-3 3.875149073745e-2 4.896456962661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016053701650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926472927923e-1 5.104888306567e-1 4.646700828834e-1 7.599647642822e-1 4.419141216182e-1 4.809815076726e-1 1.822372265484e-1 5.183777976078e-1 4.691154503049e-2 2.654233351117e-2 4.836872934078e-3 3.791350673846e-2 4.856781937469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984936465834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889596261750e-1 5.863413387722e-1 3.901056284255e-1 5.820797587530e-1 3.918984913573e-1 5.445532941967e-1 3.004631240760e-1 5.159971727744e-1 5.123495950274e-2 6.157988374373e-2 6.264044538298e-2 5.506812797322e-2 5.401461470107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014097114544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936688000288e-1 5.089898834887e-1 4.426007157006e-1 7.557990937337e-1 4.698982040425e-1 5.085663355549e-1 1.896457623463e-1 4.841995181225e-1 4.707180957537e-2 3.301285499628e-2 5.760917987700e-3 2.762269944735e-2 4.726051951906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016870930642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894173769763e-1 5.109447013025e-1 4.601837838149e-1 7.537974740387e-1 4.503602672743e-1 5.083351682019e-1 1.900366633835e-1 4.897268699795e-1 4.955099067949e-2 3.366154751136e-2 6.256737747588e-3 2.905928883938e-2 4.554006089250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993654368191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763834071830e-1 5.201707979974e-1 4.413764271637e-1 7.584790869627e-1 4.537657773952e-1 5.024749974815e-1 1.750428074768e-1 5.022896072627e-1 4.584710764702e-2 3.369758523178e-2 2.313884721060e-3 3.318208084191e-2 4.863080082684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992906371725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763568893911e-1 5.197233299864e-1 4.350298631083e-1 7.549751548599e-1 4.559109217560e-1 5.093876638457e-1 1.759873729066e-1 5.015293057609e-1 4.650497013339e-2 3.393920224209e-2 2.504162765884e-3 3.284267116528e-2 4.821486380330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010248196044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947610139796e-1 5.106656135182e-1 4.656347106420e-1 7.537145595652e-1 4.524998399497e-1 5.071720628544e-1 1.787984316660e-1 4.847330949169e-1 4.956179354128e-2 3.427238255552e-2 4.557220282882e-3 2.809032352609e-2 4.578714904648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964587163466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747249020738e-1 5.463390663507e-1 4.412984568579e-1 6.639905814453e-1 4.396394143638e-1 5.331697551205e-1 1.943851276259e-1 4.938979232726e-1 5.122023429137e-2 3.428913117998e-2 1.568308026871e-2 2.973815055138e-2 4.621134006393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995870075883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886036056007e-1 5.812413812644e-1 3.834995827106e-1 5.728509600821e-1 4.310711566411e-1 5.158123442410e-1 3.074345058460e-1 5.321496301106e-1 5.669226070307e-2 5.877186401913e-2 5.781564529721e-2 6.050311929813e-2 4.942402006946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979165554238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.111332988303e-1 5.812225432275e-1 4.116188188628e-1 5.845953357899e-1 3.977021243122e-1 4.949391313713e-1 2.772739873375e-1 5.465381500225e-1 5.273947793894e-2 4.969038509265e-2 6.354527738333e-2 6.135517548220e-2 4.681184858643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012687584195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925656585878e-1 5.095067260380e-1 4.631215545484e-1 7.505869990051e-1 4.572814563616e-1 5.010865664522e-1 1.865144050075e-1 4.874408723026e-1 4.778308315534e-2 3.513720531628e-2 5.146482236479e-3 2.966765722081e-2 4.684891796322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.935202228404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933185147566e-1 5.941877742572e-1 3.979383813692e-1 5.525430893905e-1 3.873170690635e-1 5.537190213887e-1 2.822119058353e-1 5.181960703356e-1 5.228720092773e-2 5.020200233404e-2 4.427398788758e-2 5.664425771024e-2 5.236295314770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971242373715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.519029694377e-1 6.342600984484e-1 3.585458063342e-1 5.750016747988e-1 4.337427474278e-1 5.815372550825e-1 2.449282130801e-1 5.135681759928e-1 4.862590783089e-2 6.443803066674e-2 6.572323906172e-2 4.615054635393e-2 5.281770919905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025471223969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788741572655e-1 5.126353721946e-1 4.470422747813e-1 7.794560501956e-1 4.608250214610e-1 4.866832643489e-1 1.877845326220e-1 5.082498689837e-1 4.529330597781e-2 2.630877534169e-2 4.696138759986e-3 3.668938830231e-2 5.093307373440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989552520593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710584035875e-1 5.229106707052e-1 4.397846614748e-1 7.406314778743e-1 4.396239582182e-1 5.131789352794e-1 1.826383178949e-1 5.110213458238e-1 4.822736680812e-2 3.335863568974e-2 2.166904768217e-3 3.780043982803e-2 4.715140264076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970264250685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013543370145e-1 5.819445507424e-1 3.981519599199e-1 5.661928297468e-1 4.156085512247e-1 5.439899916433e-1 2.856546914941e-1 5.069619529365e-1 4.771814949652e-2 5.914048791269e-2 6.351657481221e-2 4.879199820084e-2 5.123817554062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021754110707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.007481516014e-1 5.763291388077e-1 3.986629960861e-1 6.003596708788e-1 3.851285225547e-1 5.368121539140e-1 3.084926403876e-1 5.145689940643e-1 5.350091857948e-2 6.550181589542e-2 6.354345492300e-2 6.148352521787e-2 5.662212779619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025657318336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940208081488e-1 5.077040103443e-1 4.916191678761e-1 7.658470570157e-1 4.435846496174e-1 4.547805588498e-1 1.884937057722e-1 5.194322643358e-1 4.562764911011e-2 2.445012392027e-2 6.649131050842e-3 3.552522429906e-2 4.792296799537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989275348542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768148171360e-1 5.210280642334e-1 4.446890504561e-1 7.434970907555e-1 4.367035462319e-1 5.058296269135e-1 1.790975320188e-1 5.155959084737e-1 4.747031844101e-2 3.383988466362e-2 2.403659827671e-3 3.449450865477e-2 4.781134073586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966039171377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881980985259e-1 5.914036933316e-1 3.806210941834e-1 5.870838758571e-1 3.843422696882e-1 5.584782310773e-1 2.799529312412e-1 5.238727341055e-1 5.007933676399e-2 5.880879617597e-2 5.922687175572e-2 5.139299693423e-2 5.257824173719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032827217841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008439197524e-1 5.076803095903e-1 4.440491879588e-1 7.768406210631e-1 5.132779486649e-1 5.138405379452e-1 1.727494964592e-1 4.430286357449e-1 4.956975861916e-2 3.193805335297e-2 8.811124767864e-3 2.455744002630e-2 4.564018389642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991570660428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777441025479e-1 5.193164323118e-1 4.523524521164e-1 7.392815820520e-1 4.426816122032e-1 5.078690206211e-1 1.852094925012e-1 5.001963099184e-1 4.911349717257e-2 3.633209430941e-2 2.692217017580e-3 3.295872644435e-2 4.582312121202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990845005236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721896080266e-1 5.196810922233e-1 4.450827860640e-1 7.618861736983e-1 4.375825848228e-1 5.091401443058e-1 1.780335824913e-1 5.022708761947e-1 4.854485430426e-2 3.544788632318e-2 2.549706552246e-3 3.273738282366e-2 4.569832740613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033300317578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102242499650e-1 5.047583920045e-1 4.618689204743e-1 7.553987225313e-1 4.875696719201e-1 5.086278647555e-1 1.797294837378e-1 4.633329641902e-1 5.018089247433e-2 3.167054643011e-2 9.177316482514e-3 2.485134603693e-2 4.590994657553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001699574450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.764163545698e-1 5.909888666602e-1 3.769362179885e-1 5.791863065124e-1 3.760356321866e-1 5.581202213924e-1 3.146450793107e-1 5.228347367620e-1 5.303730121571e-2 6.755011900282e-2 6.622410125684e-2 6.329189338205e-2 5.643274421024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028076333242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915467596405e-1 5.083330551859e-1 4.614456946304e-1 7.672579620131e-1 4.552748616164e-1 4.836684869684e-1 1.879087274193e-1 5.106209297711e-1 4.563763684356e-2 2.593963206408e-2 5.133156119433e-3 3.644304591854e-2 4.886638505184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021875024314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976324775032e-1 5.065030673986e-1 4.610552575365e-1 7.625359074374e-1 4.488238909013e-1 5.004899678383e-1 1.818054047665e-1 4.979959223802e-1 4.743398393991e-2 3.585047969564e-2 4.426521603566e-3 2.995175741791e-2 4.737038589525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013808327496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841115841999e-1 5.123291885184e-1 4.590556369081e-1 7.704090778904e-1 4.443334823580e-1 5.007190212382e-1 1.825473306520e-1 4.962540281808e-1 4.883401290617e-2 3.305760254659e-2 5.651936877386e-3 2.997372464410e-2 4.653170057551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967169216684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952974393222e-1 5.880548081271e-1 3.980777972666e-1 5.677124517869e-1 3.952274699580e-1 5.086507456931e-1 2.826275733388e-1 5.587763324987e-1 5.155964531847e-2 4.644172952828e-2 6.391377685525e-2 6.188364440023e-2 4.894580258997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987190591480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852902519397e-1 5.901976348204e-1 3.822109466267e-1 5.873116434394e-1 3.972553819452e-1 5.059628898710e-1 2.949945365474e-1 5.555450469349e-1 5.699680075760e-2 5.877413010821e-2 6.026591565131e-2 6.188336353318e-2 5.050204930460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003001034931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980254029659e-1 5.091990497788e-1 4.597446865868e-1 7.547701337402e-1 4.513407920420e-1 5.026392648805e-1 1.791420046073e-1 4.871312390773e-1 4.765905580429e-2 3.385339443115e-2 5.349623707699e-3 2.799369306451e-2 4.615269424495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005162879768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888647049480e-1 5.155047477435e-1 4.776261152077e-1 7.327116741746e-1 4.385794108293e-1 4.711706012182e-1 1.877748971170e-1 5.281066988864e-1 4.598262032552e-2 2.586510174088e-2 5.914238392405e-3 3.730757543393e-2 4.975449375016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996469235236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734490476100e-1 5.215223104282e-1 4.422309852794e-1 7.553729288978e-1 4.479107810017e-1 5.034658207516e-1 1.796585009861e-1 5.065697816804e-1 4.671199790906e-2 3.321690584868e-2 2.145187748537e-3 3.554285404284e-2 4.867213305193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990683561964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823685566730e-1 5.187271489404e-1 4.449941995289e-1 7.558272201275e-1 4.581388681645e-1 4.994293794654e-1 1.711587061220e-1 4.966416534042e-1 4.615055340658e-2 3.316473688858e-2 2.901520058202e-3 3.376162734487e-2 4.741939184041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004783384043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797573506099e-1 5.135681331249e-1 4.443608612388e-1 7.707645373809e-1 4.495468477112e-1 4.999075214061e-1 1.820713044652e-1 5.057658248790e-1 4.663893617207e-2 2.688353174444e-2 3.173485909069e-3 3.412935919562e-2 4.821569020570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992675184397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744624306675e-1 5.213906203123e-1 4.471066607384e-1 7.473195728471e-1 4.390094360116e-1 5.083492586484e-1 1.799612720049e-1 5.094288368571e-1 4.833412341229e-2 3.399391550157e-2 2.393947547224e-3 3.393857698355e-2 4.698653286476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993886157720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807138947753e-1 5.181823193786e-1 4.528014139084e-1 7.597814556405e-1 4.383338884212e-1 4.961371691115e-1 1.750174711351e-1 5.104393682552e-1 4.739442188171e-2 3.181868328841e-2 2.555493116815e-3 3.332424267809e-2 4.738633612882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983711445767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868563740595e-1 5.169570796258e-1 4.439521059226e-1 7.515464397876e-1 4.394681283565e-1 5.028887465585e-1 1.656024498949e-1 5.134658283931e-1 4.644567346666e-2 3.262173462622e-2 1.826556400669e-3 3.416368858750e-2 4.791664008783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993564618875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767612219296e-1 5.206112013973e-1 4.447597393091e-1 7.484347640399e-1 4.407943234597e-1 5.132413542840e-1 1.757922138987e-1 5.082911121741e-1 4.788194996704e-2 3.525398239593e-2 1.796938452880e-3 3.251984669235e-2 4.742597087489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009747349786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945524806624e-1 5.086514503301e-1 4.605478051776e-1 7.618845770774e-1 4.534185392664e-1 5.018491200399e-1 1.782246629666e-1 4.850865272985e-1 5.028963132603e-2 3.622945913845e-2 3.625571328200e-3 3.002386937852e-2 4.536365579575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992103926305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743874095446e-1 5.211369842706e-1 4.400793800663e-1 7.480740874402e-1 4.473619090225e-1 5.137663975640e-1 1.788474624701e-1 5.026705975396e-1 4.803980390185e-2 3.658766530154e-2 1.727705693941e-3 3.254970222393e-2 4.687482126555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019222584088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988561459306e-1 5.061356785122e-1 4.576337803173e-1 7.646062800652e-1 4.852044451712e-1 5.039854819353e-1 1.803475313946e-1 4.617166784055e-1 4.861813221076e-2 3.270644666422e-2 6.268767237309e-3 2.789379629945e-2 4.524941994383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986828524347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.105502590322e-1 5.799902286523e-1 4.089334225731e-1 5.976865306306e-1 3.940162855289e-1 5.094813800141e-1 2.759208672571e-1 5.372760028521e-1 5.549715406653e-2 5.641402713440e-2 5.902881773007e-2 5.505644640567e-2 4.697710246975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014736338183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878737453551e-1 5.133968709041e-1 4.366531425067e-1 7.520910273775e-1 4.461688319626e-1 5.186582600045e-1 1.906820829851e-1 4.999588870077e-1 4.855850027659e-2 3.625951472105e-2 6.018433229991e-3 3.056069606374e-2 4.785634578858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917064463330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.439448304022e-1 5.750556725853e-1 4.450602809360e-1 5.674190135681e-1 4.139452228147e-1 5.150531650224e-1 2.133531419425e-1 5.357396594555e-1 5.059341019803e-2 3.538514935339e-2 3.306480790327e-2 4.389023738786e-2 4.455987176054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967710471343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.559896194883e-1 6.147220785264e-1 3.861857766453e-1 5.510013834106e-1 3.821572889093e-1 5.336338911261e-1 3.067213369683e-1 5.362410732551e-1 5.427379159492e-2 6.584317947972e-2 7.031382314809e-2 6.165723072034e-2 4.896999807084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032685693852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860598318533e-1 5.193311400585e-1 4.673582287476e-1 7.694122147606e-1 5.099686300049e-1 4.961980641662e-1 1.730107922212e-1 4.506952478206e-1 4.726582036282e-2 3.315141486908e-2 8.356392166017e-3 2.614209734242e-2 4.573581947872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989266466072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753960264299e-1 5.200045968111e-1 4.374213212592e-1 7.543770986008e-1 4.329097813336e-1 5.120284632994e-1 1.761590853053e-1 5.188438626060e-1 4.727182647920e-2 3.158092437323e-2 1.941123199831e-3 3.323117471793e-2 4.810118165683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984963974787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744089865024e-1 5.228058686617e-1 4.282051504301e-1 7.269024615200e-1 4.399950101287e-1 5.215552518613e-1 1.887753155295e-1 5.148684338313e-1 4.699546263592e-2 3.415732846239e-2 3.463343550980e-3 3.468548408956e-2 4.814587758357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990155809708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748882842736e-1 5.216857229309e-1 4.334566260549e-1 7.304018984332e-1 4.377560537623e-1 5.143077430867e-1 1.921666669432e-1 5.176829929502e-1 4.626746778689e-2 3.237110846564e-2 3.157200715277e-3 3.584155641217e-2 5.017248789286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991772441403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747075186047e-1 5.198789775114e-1 4.435041504190e-1 7.485437999170e-1 4.310967261824e-1 5.122419541242e-1 1.814518051733e-1 5.134080698618e-1 4.881550934728e-2 3.374463779234e-2 2.771052420680e-3 3.471536212471e-2 4.689287792428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993110837522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802187128497e-1 5.164423281394e-1 4.388413039841e-1 7.681127449164e-1 4.376895209486e-1 5.062600584919e-1 1.725215297118e-1 5.122409187565e-1 4.670647776418e-2 3.185167070968e-2 1.829325544872e-3 3.258556347069e-2 4.781068223393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994023988716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783415409546e-1 5.188351418296e-1 4.404127723543e-1 7.520017452426e-1 4.410368023920e-1 5.173449939434e-1 1.750501374382e-1 5.079780605764e-1 4.807466539373e-2 3.372767634544e-2 1.802381682974e-3 3.253266103570e-2 4.688540952729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998125258558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759768520161e-1 5.184842165101e-1 4.391931626562e-1 7.544003392105e-1 4.404379172076e-1 5.134062795638e-1 1.838499089128e-1 5.064428922518e-1 4.870309568017e-2 3.394985222072e-2 2.764806481310e-3 3.406852239117e-2 4.644741345544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015206162710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821578735847e-1 5.160821854658e-1 4.822915642012e-1 7.510992767533e-1 4.429674670296e-1 4.673997142371e-1 1.898558108268e-1 5.211753009678e-1 4.519179169215e-2 2.503533898846e-2 6.626207089091e-3 3.702157966989e-2 4.830205220355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001032721240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817220711629e-1 5.201361798842e-1 4.174612640381e-1 7.380285494982e-1 4.413182634848e-1 5.369661376999e-1 1.904447382846e-1 5.022161695660e-1 4.901843446855e-2 4.041480151295e-2 6.755105490125e-3 3.028329265915e-2 4.626771349009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986113024866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827940003719e-1 5.201302091030e-1 4.361842033322e-1 7.230938747889e-1 4.338889190422e-1 5.152999763387e-1 1.856314827336e-1 5.168861736801e-1 4.784225885869e-2 3.509763363553e-2 5.424226862643e-3 3.623575017115e-2 4.760431594759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008662375834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806580941668e-1 5.209367767211e-1 4.333285653557e-1 7.372382616364e-1 4.292540002951e-1 5.208843362089e-1 1.955517531462e-1 5.161486454590e-1 4.898417691625e-2 3.241261930303e-2 7.340312817694e-3 3.843030736754e-2 4.749452644063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.921639916282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.359785824243e-1 5.764857382781e-1 4.008907143500e-1 6.101035784485e-1 4.348698269372e-1 5.418307908067e-1 1.922472477621e-1 5.289125858361e-1 4.620704568027e-2 4.494541291435e-2 2.077108423124e-2 3.732788899086e-2 5.106941962209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010017676113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800968070005e-1 5.113170046041e-1 4.504294909221e-1 7.935322903207e-1 4.327876316670e-1 4.969677998010e-1 1.790596283213e-1 5.062169854363e-1 4.710390175218e-2 3.315867950938e-2 2.492135704255e-3 2.952453009870e-2 4.733079097591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944887218657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.295887868212e-1 5.671760191643e-1 4.086385943110e-1 6.471427530576e-1 4.040508714810e-1 5.315995912339e-1 2.094016479240e-1 5.540810433608e-1 4.883527771704e-2 3.917707370016e-2 1.645300812625e-2 3.969731879480e-2 4.904523296540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941496864809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.108342263461e-1 5.955102276342e-1 4.174748863818e-1 6.034452093032e-1 3.999166687859e-1 5.439913667455e-1 2.053024364332e-1 5.540264978243e-1 5.094677967833e-2 3.994866547810e-2 2.339816745837e-2 4.771515796519e-2 4.898657477459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043409302380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845056106390e-1 5.124314930449e-1 5.099566959105e-1 7.971886082678e-1 4.529760229963e-1 4.489202887824e-1 1.825766955475e-1 4.993455482187e-1 4.613336423470e-2 2.332372502397e-2 7.876124723431e-3 3.067760532814e-2 4.749751966232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012051546124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768300321250e-1 5.154030237223e-1 4.430733869957e-1 7.731817385936e-1 4.414034014777e-1 5.089813797171e-1 1.839602804727e-1 5.056107181700e-1 4.846910448412e-2 3.589677909434e-2 2.373259298094e-3 2.950843779573e-2 4.736000417773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984648304398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796595861223e-1 5.202022361751e-1 4.456873765665e-1 7.412325473358e-1 4.383192019549e-1 5.055486960433e-1 1.705341314427e-1 5.156812025969e-1 4.680322782357e-2 3.214529356609e-2 1.939651935429e-3 3.941980590423e-2 4.747534693169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977029758691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753053247373e-1 5.254712371346e-1 4.394909270218e-1 7.149739570449e-1 4.428984643057e-1 5.114493594719e-1 1.801706337749e-1 5.152678006134e-1 4.827611317686e-2 3.399941786146e-2 2.797458228563e-3 3.970899692143e-2 4.722006839777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999785785713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747055859031e-1 5.165900266468e-1 4.459394968587e-1 7.671569404940e-1 4.319399835815e-1 5.046831698380e-1 1.899534340133e-1 5.071926245205e-1 4.823385067036e-2 3.316831054374e-2 3.120090335244e-3 3.077673016548e-2 4.632554214208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940052690283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.370441598394e-1 5.688272506322e-1 3.952915098557e-1 6.368251216916e-1 4.360445915607e-1 5.495895002633e-1 1.965663742278e-1 5.244446800441e-1 4.675800320884e-2 4.342470113089e-2 1.896560962712e-2 3.573618863358e-2 5.053499956815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925424531793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.242439197652e-1 5.823132630842e-1 4.125331004676e-1 6.186938224733e-1 4.107091240695e-1 5.442745934312e-1 1.960445158299e-1 5.388294048714e-1 4.999819081797e-2 3.869740796395e-2 2.014747214079e-2 4.175685552191e-2 4.718286135557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976437174606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.531428194688e-1 5.478150100878e-1 4.285247781508e-1 6.816645904363e-1 4.149111859690e-1 5.154307602918e-1 2.031276988276e-1 5.475126615744e-1 4.751669501917e-2 3.512614980474e-2 1.353415152442e-2 3.877868463430e-2 4.935198881736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991174466647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742335150663e-1 5.252840270927e-1 4.266966289754e-1 7.246990583214e-1 4.367160114426e-1 5.235618616800e-1 1.942760884262e-1 5.130167656330e-1 4.785489755455e-2 3.784622206583e-2 7.929232735906e-3 3.142972149685e-2 4.763043615608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995661213318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723418863508e-1 5.182511216106e-1 4.317569781235e-1 7.631485141229e-1 4.397956219694e-1 5.150636879493e-1 1.835130845373e-1 5.105360156177e-1 4.743771507903e-2 3.168823319558e-2 2.076909037011e-3 3.285055597397e-2 4.720088975042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989833027051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776274686741e-1 5.258716261530e-1 4.253466032847e-1 7.141980391107e-1 4.247886690997e-1 5.254805784968e-1 1.977894744186e-1 5.234291397343e-1 4.858827914248e-2 3.113937103850e-2 9.768319011489e-3 3.875737117267e-2 4.704808771391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986733900185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861593165559e-1 5.204374316453e-1 4.495301864609e-1 7.238548091092e-1 4.272438699350e-1 5.024498800569e-1 1.830279269583e-1 5.234089018962e-1 4.713450547445e-2 3.197366940542e-2 5.929504275884e-3 3.734952878985e-2 4.823436962150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991879084384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814214338958e-1 5.180467871244e-1 4.435711628506e-1 7.567448106996e-1 4.466712276487e-1 5.017663635819e-1 1.754116660172e-1 5.056845370496e-1 4.579152184992e-2 3.251246844078e-2 2.395275048768e-3 3.318987142145e-2 4.867195875522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980231479164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.699777059953e-1 5.996612753363e-1 3.928890428832e-1 5.727978957827e-1 3.746811126056e-1 5.254149947197e-1 2.901783228409e-1 5.707312490209e-1 5.567855784685e-2 5.430507358412e-2 6.317558462624e-2 6.222197094271e-2 4.851869297908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014119583444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896288411850e-1 5.131575992427e-1 4.553189071767e-1 7.511205813611e-1 4.538574457857e-1 5.113714154129e-1 1.822977385524e-1 4.944521427612e-1 4.837023345646e-2 3.311148911307e-2 5.971630018309e-3 2.840833394654e-2 4.705322543239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998920109051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715285034182e-1 5.206032117681e-1 4.455751673737e-1 7.558782279944e-1 4.344499655640e-1 5.112666039602e-1 1.795730860339e-1 5.150432208940e-1 4.807868669749e-2 3.498923680437e-2 1.653021188002e-3 3.278365033881e-2 4.749752701526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998810344686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786184175164e-1 5.172871303484e-1 4.495238030080e-1 7.601913834725e-1 4.392399902915e-1 5.062599031193e-1 1.738270703021e-1 5.078228445029e-1 4.831027322747e-2 3.598103865519e-2 1.678628713298e-3 3.347839060594e-2 4.659147092298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988153486480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743969475098e-1 5.216290048547e-1 4.423331644966e-1 7.419292475834e-1 4.431992069951e-1 5.114158768197e-1 1.831921008288e-1 5.046040965505e-1 4.830481844157e-2 3.442271415224e-2 3.139550926758e-3 3.270870269902e-2 4.687805462239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016000598593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874236629799e-1 5.122871596755e-1 4.592463050286e-1 7.508214180718e-1 4.439406649921e-1 5.152371562860e-1 1.853568533595e-1 4.962856668737e-1 5.027686966395e-2 3.545347067749e-2 5.093211835416e-3 2.920325640920e-2 4.537490273993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006227031336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817051070433e-1 5.153446158824e-1 4.547354128410e-1 7.643907729810e-1 4.400735337116e-1 5.104724311996e-1 1.738141437110e-1 4.996589485803e-1 4.990610812756e-2 3.693226468709e-2 1.692907378886e-3 3.272282842879e-2 4.477795676354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995052413930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808154275374e-1 5.168373507967e-1 4.432520195332e-1 7.642688286957e-1 4.433937544936e-1 5.043141499383e-1 1.727157757980e-1 5.070760215266e-1 4.721742734981e-2 3.332188537693e-2 2.080359043742e-3 3.241609906884e-2 4.734331477108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019015222440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888624885712e-1 5.151969242525e-1 4.544395092818e-1 7.454393029590e-1 5.020946028444e-1 5.034627550434e-1 1.872531754636e-1 4.651106666327e-1 4.734444035083e-2 3.366707077616e-2 6.566772122155e-3 2.405192184065e-2 4.552559230152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996038958138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784784342044e-1 5.178309882895e-1 4.364961365056e-1 7.501849598368e-1 4.343473407683e-1 5.156324400462e-1 1.806129090610e-1 5.168795091750e-1 4.739764508072e-2 3.242951940459e-2 2.275032558757e-3 3.444195741735e-2 4.903208578939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994571752613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744286894211e-1 5.228097987561e-1 4.418240485614e-1 7.387445595076e-1 4.436105725720e-1 5.152440876302e-1 1.766790599085e-1 5.139653284102e-1 4.802902948274e-2 3.453358145903e-2 1.950477496743e-3 3.444440711398e-2 4.830811229358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996982429518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868463068479e-1 5.137310657504e-1 4.434071221736e-1 7.655133914673e-1 4.411638120389e-1 5.029165120592e-1 1.734579550532e-1 5.076489745066e-1 4.721891032607e-2 3.236470450047e-2 2.334052605778e-3 3.332191793346e-2 4.705770425492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998632193403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048562704272e-1 5.709906963396e-1 4.045795891415e-1 6.043824244525e-1 3.867606027166e-1 5.460046712804e-1 2.947844107806e-1 5.090368029402e-1 5.343785314989e-2 5.530813707779e-2 6.002787601407e-2 5.722877525578e-2 5.123408382693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.053608414988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002003049312e-1 5.737557169788e-1 3.807387131162e-1 6.086792967253e-1 3.923001635788e-1 5.467321274625e-1 3.160536847236e-1 5.187293377502e-1 5.102797006047e-2 7.438619490714e-2 6.873950818204e-2 5.855259863443e-2 6.371279793761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016075489951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000585528504e-1 5.057766828269e-1 4.610055166178e-1 7.645402613342e-1 4.480289692983e-1 4.831354665042e-1 1.786747010777e-1 5.171499186817e-1 4.672690809497e-2 2.386121969388e-2 3.679030469052e-3 3.497402546327e-2 4.846423703872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991336127087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720517477256e-1 5.212420364270e-1 4.438256253023e-1 7.526837462421e-1 4.403178709236e-1 5.085806178841e-1 1.787157783982e-1 5.084376064093e-1 4.902430053527e-2 3.279203300177e-2 2.289157430635e-3 3.421254119632e-2 4.716306561033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012503961944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882662267104e-1 5.115032428612e-1 4.445185488583e-1 7.838003738522e-1 4.503200170911e-1 4.876948156929e-1 1.752422340035e-1 5.095848114353e-1 4.552011117461e-2 2.637956559162e-2 1.884817193450e-3 3.685678531130e-2 5.093241216857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009709021675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925641087995e-1 5.100395195513e-1 4.390143870662e-1 7.599182952073e-1 4.720465711883e-1 5.193950138321e-1 1.776896590924e-1 4.767507968663e-1 4.950942767325e-2 3.513632495224e-2 3.610816903538e-3 2.783183136365e-2 4.620226917871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993048393857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736662532187e-1 5.209473274619e-1 4.446194464190e-1 7.487276749678e-1 4.363149596217e-1 5.139444920637e-1 1.798565605363e-1 5.098742578524e-1 4.912742102557e-2 3.432780548845e-2 2.003243041604e-3 3.336609600566e-2 4.627285615376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992686806356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838084825730e-1 5.173586323004e-1 4.478165435368e-1 7.507078376818e-1 4.515534562956e-1 5.038413216769e-1 1.738825025179e-1 5.013090273375e-1 4.834540148171e-2 3.310565376153e-2 2.867135619178e-3 3.098801165744e-2 4.710279991633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022311412169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976679751517e-1 5.784034264976e-1 3.870919406503e-1 5.897346706035e-1 3.827905739700e-1 5.534512217814e-1 3.137797934854e-1 5.130348942817e-1 5.548217943153e-2 6.567984275171e-2 7.126303061042e-2 6.124313456850e-2 5.268872838490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002219065514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941081725330e-1 5.121973023220e-1 4.334271818860e-1 7.414417409135e-1 4.687963377703e-1 5.223428318455e-1 1.782601035695e-1 4.894303567507e-1 4.858203235970e-2 3.492755760005e-2 4.281678682779e-3 2.696304371771e-2 4.746072556359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990294144027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724931890522e-1 5.219938671316e-1 4.367507812351e-1 7.491772337338e-1 4.431825640230e-1 5.128962015047e-1 1.791461849417e-1 5.103205825006e-1 4.799490357187e-2 3.207921486754e-2 2.119569372109e-3 3.436702310914e-2 4.777282898340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992708382929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795965762298e-1 5.172569754671e-1 4.504414180557e-1 7.594758832459e-1 4.370021454863e-1 4.975346137953e-1 1.783930218509e-1 5.113860951923e-1 4.719063334516e-2 3.156922833043e-2 2.701705445776e-3 3.329352487523e-2 4.686656160863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015030808680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875453912146e-1 5.148283515493e-1 4.470257868639e-1 7.440642753773e-1 4.817556881864e-1 5.080542315232e-1 1.866544983941e-1 4.806078435263e-1 4.698534622868e-2 3.598225658863e-2 6.284023453944e-3 2.835927250687e-2 4.688384326643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984304002619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.081343051814e-1 5.722464316299e-1 3.843189607638e-1 6.121359598343e-1 4.060559084353e-1 5.373662736847e-1 2.859998792932e-1 5.039780421298e-1 4.937193276396e-2 6.338306698440e-2 5.410487047274e-2 5.062156011860e-2 5.658681132682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017652227252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951223701279e-1 5.073956462648e-1 4.600965994278e-1 7.673662130720e-1 4.521811055730e-1 4.780712132661e-1 1.783393659083e-1 5.163550504129e-1 4.577149862735e-2 2.754185741006e-2 3.716946963113e-3 3.619314839001e-2 4.950121180893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998737550525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754893182256e-1 5.190045801328e-1 4.456048928606e-1 7.622827688189e-1 4.410423614039e-1 5.046128784601e-1 1.782517593166e-1 5.065612689330e-1 4.774486212973e-2 3.406644518950e-2 2.310953851181e-3 3.474820634873e-2 4.701725485483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988846477460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817102623378e-1 5.169693484493e-1 4.378171421009e-1 7.635922936227e-1 4.461346423217e-1 5.106988563835e-1 1.706927551019e-1 5.010914386551e-1 4.721064076805e-2 3.243684221804e-2 2.164982075024e-3 3.183846404437e-2 4.648880938191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999572850195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752290259488e-1 5.184640403200e-1 4.359766477503e-1 7.592745357887e-1 4.397551062556e-1 5.144452649382e-1 1.815534518206e-1 5.101622528485e-1 4.764332535780e-2 3.344605740188e-2 2.028632550650e-3 3.394192684111e-2 4.765258237256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000269798746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701799845775e-1 5.217687902391e-1 4.506810503215e-1 7.503963043493e-1 4.383603397493e-1 5.048682533416e-1 1.804305426509e-1 5.147039698872e-1 4.758992224321e-2 3.479476499702e-2 2.489348876030e-3 3.659891378325e-2 4.740761372982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016431627637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946894587789e-1 5.074656468141e-1 4.611420796685e-1 7.721181662374e-1 4.459581497327e-1 4.806400938574e-1 1.761932184555e-1 5.171896347899e-1 4.591142816411e-2 2.689498169178e-2 3.973975580096e-3 3.545324780147e-2 4.880154606519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993814644271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870852910488e-1 5.153091494299e-1 4.436643473267e-1 7.578683046487e-1 4.541463276382e-1 4.993296109122e-1 1.722679913752e-1 5.009700773365e-1 4.578564782457e-2 3.263234814646e-2 2.757651662242e-3 3.368105064451e-2 4.831684627737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993495469027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775035195268e-1 5.189806641384e-1 4.425048023012e-1 7.528835091718e-1 4.390136266629e-1 5.145566538702e-1 1.759609131645e-1 5.091268907133e-1 4.866373699550e-2 3.297443291028e-2 1.993787700436e-3 3.274764637079e-2 4.658528550119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000698589579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696686363131e-1 5.213334407473e-1 4.462018981420e-1 7.485539993945e-1 4.333851381884e-1 5.138822089229e-1 1.837239159362e-1 5.166611665548e-1 4.855276400208e-2 3.369334236832e-2 2.066521584655e-3 3.588911489865e-2 4.708644252607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994802191631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824170702333e-1 5.164912766113e-1 4.436108580354e-1 7.647899365293e-1 4.450073894695e-1 5.015100191375e-1 1.704354044055e-1 5.089716643634e-1 4.656815269295e-2 3.222498117637e-2 1.865237836566e-3 3.325191563031e-2 4.765828550949e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003983327810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.246881251759e0 3.851669123095e-1 1.197250294225e0 1.116498891478e0 1.875929226504e0 1.296723569280e-1 7.747854067716e-2 -7.180124385532e-2 5.331931692785e-3 1.701186228381e-2 1.167754078395e-2 9.695556764169e-3 3.190206260123e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.871986632126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.032950262826e0 4.973443501029e-1 1.565952507923e0 1.145625794476e0 1.210922706557e0 6.522481111915e-2 1.201171699744e-1 1.756416184851e-1 5.846056972187e-3 1.300787062368e-2 1.552192732990e-2 1.699936000126e-2 6.832195734960e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.916940973524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.106922011036e0 4.590474998206e-1 1.610230163524e0 1.149545422898e0 1.255375487886e0 3.205202802810e-2 9.970834711335e-2 1.493833360592e-1 5.238319806527e-3 1.267514273538e-2 1.491294807316e-2 1.589658091545e-2 5.953685627332e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.139682291217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.485878039672e0 2.491670414019e-1 1.404663380290e0 1.138821125500e0 1.911773728547e0 1.917537699071e-3 2.386941398450e-2 -1.117976997764e-1 3.577864944734e-3 1.296716433606e-2 9.354614890729e-3 7.361255199559e-3 2.128824527405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.244255495439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.830159536857e0 6.754145538615e-2 1.637699149729e0 1.281267522545e0 1.713127990260e0 -1.069240680759e-1 -8.059548706780e-2 -1.182323379025e-1 1.495889855767e-3 7.126856133876e-3 4.306911643247e-3 5.695451447614e-3 1.586624627184e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.259209469549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.882022964654e0 3.521247261466e-2 1.630863141042e0 1.290248003946e0 1.745846289885e0 -1.210648233632e-1 -8.659567869553e-2 -1.327342866967e-1 1.058007376803e-3 5.468494139304e-3 3.060117786435e-3 4.704433364052e-3 1.120333495962e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977413291566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214285561322e0 4.035108675018e-1 1.149910964122e0 1.132098843916e0 1.867744812653e0 1.461587209826e-1 7.790984294001e-2 -6.175050658998e-2 4.718389827126e-3 1.708477391584e-2 1.279368342406e-2 9.373473842829e-3 3.573863709193e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967068893981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178079354044e0 4.220537381258e-1 1.654399570282e0 1.127446388988e0 1.346346199301e0 4.214097842357e-3 8.467998234818e-2 1.001995311757e-1 4.053531549779e-3 1.176887426700e-2 1.312522738661e-2 1.575559178221e-2 4.946806888467e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995212936446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.242746178416e0 3.880714517551e-1 1.207020347125e0 1.110168601596e0 1.856508298491e0 1.362462980807e-1 7.248440358357e-2 -6.450117195076e-2 4.855672108961e-3 1.627176730149e-2 1.277621529622e-2 9.071793598181e-3 3.493081043792e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.059761427849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.389999041681e0 3.138551455589e-1 1.676872388948e0 1.134376532723e0 1.450010613793e0 -2.521715917817e-2 4.781464692794e-2 2.760163480702e-2 3.920344373827e-3 1.022688027787e-2 1.031101346549e-2 1.512091177450e-2 4.869432695916e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966423517835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183574000342e0 4.192904322271e-1 1.679570028132e0 1.121076314413e0 1.325995055562e0 -1.181308674825e-3 8.291400127093e-2 1.051381512635e-1 4.298388477382e-3 1.148086172109e-2 1.354914436370e-2 1.557175732786e-2 5.146691409012e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975569462121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195639035459e0 4.125767474546e-1 1.687607280072e0 1.111692195680e0 1.343794348691e0 -5.762907080858e-3 7.851348732759e-2 1.029178102608e-1 4.036328692011e-3 1.136395442272e-2 1.351769338186e-2 1.500801124714e-2 4.665476513268e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989392508401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226819636375e0 3.952975157198e-1 1.699244116333e0 1.113898212641e0 1.344736999723e0 -1.354336106753e-2 7.372638497279e-2 1.004543111486e-1 4.361514829168e-3 1.096304076185e-2 1.361294765994e-2 1.479052430163e-2 5.030665003452e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968585952278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194247736347e0 4.138241856339e-1 1.688958184447e0 1.115372190223e0 1.317155033067e0 -3.541849254596e-3 8.472973154097e-2 1.084254257244e-1 4.176636952588e-3 1.147591296302e-2 1.339708564309e-2 1.537031912073e-2 4.995359868335e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.080374815072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.366711438145e0 3.134069762857e-1 1.757421916623e0 1.144119581277e0 1.461759187608e0 -5.964096949520e-2 5.061877119131e-2 7.001073146668e-3 2.640658092040e-3 9.550398072793e-3 1.049910823792e-2 1.284003635259e-2 3.446639536007e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.030563875240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.296452377702e0 3.569256120624e-1 1.253265976481e0 1.114592149732e0 1.876572217851e0 1.044698638648e-1 6.390678219074e-2 -7.918772492570e-2 4.824477178300e-3 1.548439628312e-2 1.142505388772e-2 8.645100860832e-3 3.187592073412e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.205510410789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.506070061528e0 2.228219397128e-1 1.661576171375e0 1.203861608258e0 1.809155679599e0 -1.105218232789e-1 2.136480222364e-2 -1.391065752130e-1 1.984777761502e-3 9.687162098972e-3 9.553481744928e-3 7.823427114839e-3 1.239697864122e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962211446179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180068495778e0 4.203843851434e-1 1.666005585035e0 1.118056455616e0 1.327320644190e0 3.887150256455e-3 8.590485376480e-2 1.105134982481e-1 4.457507098097e-3 1.173093269126e-2 1.346170501929e-2 1.524361768164e-2 5.176615656599e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.696009418591e-2" y3="-3.798937191003e-2" z3="6.107904177602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193738658152e0" y3="6.934332507070e-1" z3="1.024306610228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.142398933611e0" y3="2.122225098314e0" z3="-1.179264267256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.965868833333e-2" y3="2.866482266187e0" z3="1.165517885735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.540331840757e0" y3="-2.705521060179e-2" z3="1.840730607075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284717364915e0" y3="6.893340930754e-1" z3="-1.043671472221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.305374584084e0" y3="2.146900519113e0" z3="3.747899822293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534984873395e0" y3="2.844064347675e0" z3="3.047822553048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965719013855e0" y3="-3.573101586059e-3" z3="1.501822968550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739539777343e0" y3="6.994691899457e-1" z3="2.400197717599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709480384300e0" y3="2.122822203775e0" z3="2.272825977223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929544000514e0" y3="2.855458607219e0" z3="-8.070861238370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396007213199e0" y3="-2.979718069303e-2" z3="-9.385451266676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194387182501e0" y3="6.538358641360e-1" z3="7.904141923128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227220027268e0" y3="2.103644576713e0" z3="-9.779746345421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441070148080e0" y3="2.848328831876e0" z3="1.728455160421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.892302332027e0" y3="-6.651185868891e-3" z3="1.599955266778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669606193105e0" y3="7.400442342990e-1" z3="-1.738091230828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623766485134e0" y3="2.151695695859e0" z3="2.712590903657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856410508034e0" y3="2.855632549375e0" z3="3.451526249039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802373131e1" y3="1.295220033284e-4" z3="1.569765014033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107610477421e1" y3="7.021523137888e-1" z3="2.720028012425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107445069735e1" y3="2.148362545188e0" z3="3.395319624434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225795820103e1" y3="2.858294517195e0" z3="2.665420585127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471181170468e1" y3="1.185846370952e-2" z3="4.301707577419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351628669761e1" y3="6.936797838722e-1" z3="8.064691928068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350637944199e1" y3="2.162804338340e0" z3="-9.936336998929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475882907688e1" y3="2.887880179981e0" z3="1.272291879067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724482342009e1" y3="4.589717933479e-3" z3="-1.767754100641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595435998942e1" y3="7.667630772881e-1" z3="-1.370680187159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598235914177e1" y3="2.191988533316e0" z3="2.085629913078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719732694907e1" y3="2.848904355192e0" z3="2.788585762497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969345183379e1" y3="2.074873381946e-2" z3="1.309770764718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847273416813e1" y3="7.407562857867e-1" z3="1.354549651157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843134848912e1" y3="2.117831748331e0" z3="2.037935579993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963667560549e1" y3="2.867666946834e0" z3="-5.470340353825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.655749791338e-2" y3="4.259329060040e0" z3="1.301524038794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210716797418e0" y3="4.977980895504e0" z3="1.645565464119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206993072039e0" y3="6.402236366434e0" z3="2.565446552346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494144799735e-2" y3="7.098925710895e0" z3="2.447552040282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499753482925e0" y3="4.256199848564e0" z3="2.528255545840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278094143710e0" y3="4.974397981066e0" z3="1.515778385420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270944631647e0" y3="6.371624899089e0" z3="1.657836863049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491545018136e0" y3="7.078504535850e0" z3="2.164041091342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963517465331e0" y3="4.288187587781e0" z3="1.971650000467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737201929299e0" y3="4.966275538328e0" z3="3.159531135157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729587123071e0" y3="6.377630230718e0" z3="3.174920673380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939507866107e0" y3="7.071363366291e0" z3="2.148274112168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402625851430e0" y3="4.253881410372e0" z3="1.604593744206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171799151729e0" y3="4.976810717129e0" z3="2.021669393473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175969649742e0" y3="6.391869249212e0" z3="2.361434821382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390903349669e0" y3="7.084614256370e0" z3="1.557737581761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836548389398e0" y3="4.266330774513e0" z3="2.298634467621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619260144868e0" y3="4.961721785318e0" z3="1.786020922996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605585879652e0" y3="6.377562061344e0" z3="1.792999203983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829837651361e0" y3="7.078389659103e0" z3="1.594516098842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229428287747e1" y3="4.269158452466e0" z3="2.901456174462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106258192090e1" y3="4.972416529940e0" z3="2.657274407983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104795948988e1" y3="6.393732410877e0" z3="2.424349616970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228855122016e1" y3="7.118591101250e0" z3="2.968743298617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476290353188e1" y3="4.321570312462e0" z3="2.052762087867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354273425445e1" y3="4.993609240558e0" z3="2.124206332746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353196483680e1" y3="6.397364790102e0" z3="2.656182966272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476327333673e1" y3="7.106714746739e0" z3="2.726621745914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723296104261e1" y3="4.280741551131e0" z3="1.875834076343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599071862980e1" y3="5.001011971150e0" z3="1.319852248210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597826233015e1" y3="6.401950286186e0" z3="1.253923461826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717418773477e1" y3="7.157332258691e0" z3="-1.170001745469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968077330028e1" y3="4.307798428259e0" z3="1.665834268129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843588284908e1" y3="4.977445210455e0" z3="1.155517813478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847912728390e1" y3="6.399058093685e0" z3="-1.457397450576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970205479480e1" y3="7.111764267804e0" z3="1.798662516767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246016821400e-3" y3="8.487827639420e0" z3="1.674964305133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209609802819e0" y3="9.211472431111e0" z3="2.594538662778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231037250900e0" y3="1.064611419831e1" z3="2.097190246273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.319661275871e-2" y3="1.137341972191e1" z3="1.488993455801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454836378925e0" y3="8.452184902855e0" z3="7.732140385919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219764130029e0" y3="9.174032342649e0" z3="-1.940347624238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245890558486e0" y3="1.067138131812e1" z3="-1.150045017843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512094967734e0" y3="1.136827185273e1" z3="1.809896619806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852541140216e0" y3="8.474275409980e0" z3="-1.442375575738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651852667541e0" y3="9.243535220232e0" z3="7.890656079715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699769083390e0" y3="1.067182808600e1" z3="2.530570706802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925223491815e0" y3="1.136925230688e1" z3="2.181954292029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371464256190e0" y3="8.506225927647e0" z3="-1.282250191334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096206680587e0" y3="9.256665337522e0" z3="-2.805206711441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139510431839e0" y3="1.066278887638e1" z3="1.329306928684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.355227537485e0" y3="1.133936607440e1" z3="2.017677449895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796315673886e0" y3="8.495832843499e0" z3="-5.853699291463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585178019153e0" y3="9.255080861224e0" z3="1.570193789782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600596369751e0" y3="1.062972189662e1" z3="2.157065439122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853505631890e0" y3="1.135145056858e1" z3="2.046611012991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228290557614e1" y3="8.483353100234e0" z3="1.701253768648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109446218997e1" y3="9.235267350269e0" z3="-1.488449019517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108508586178e1" y3="1.066295488405e1" z3="1.192800781710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226390633571e1" y3="1.136859374707e1" z3="9.265636193274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476819772673e1" y3="8.518781919986e0" z3="2.587967215041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353883627306e1" y3="9.188563078888e0" z3="-4.117864468592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352572286109e1" y3="1.068328450766e1" z3="-1.651126185208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476781244361e1" y3="1.138912722412e1" z3="1.171810898075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720742940065e1" y3="8.569075144818e0" z3="2.221827838268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597679722899e1" y3="9.241141243970e0" z3="3.095185858292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598229002587e1" y3="1.067455393077e1" z3="2.602272988608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720917286147e1" y3="1.138322367497e1" z3="1.549712889466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967438005322e1" y3="8.515063425207e0" z3="2.460260182153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843660655998e1" y3="9.235725175773e0" z3="2.377131389595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842209771195e1" y3="1.066721523806e1" z3="1.817587380604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966516841054e1" y3="1.136262678251e1" z3="1.473432719538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.996870167419e-3" y3="1.275516484109e1" z3="1.220430034446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234446588943e0" y3="1.347507487166e1" z3="2.040448520105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223147864536e0" y3="1.487418760632e1" z3="1.696840928313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.119438273948e-3" y3="1.559746599693e1" z3="-2.129553649674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505815797098e0" y3="1.276640897350e1" z3="1.948139226514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269178401223e0" y3="1.346905681585e1" z3="1.493327218096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.321759546719e0" y3="1.489609918620e1" z3="-1.984503401365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498771793486e0" y3="1.563533048349e1" z3="2.629679717765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918989342021e0" y3="1.278565203606e1" z3="1.905265046413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699911955236e0" y3="1.349359128905e1" z3="2.163264398843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697940633443e0" y3="1.491426090438e1" z3="2.810571029108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928670043629e0" y3="1.560162067376e1" z3="2.900641391658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382746579657e0" y3="1.276257594708e1" z3="2.418159550554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152373210314e0" y3="1.348153098538e1" z3="2.234245653290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164812821499e0" y3="1.488069212369e1" z3="2.672626744760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393067010096e0" y3="1.555827022005e1" z3="2.385003944960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839608040025e0" y3="1.274217471523e1" z3="1.873440222800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599190892827e0" y3="1.346133409002e1" z3="2.411128739245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595678564443e0" y3="1.486604860828e1" z3="2.360735752615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830487292703e0" y3="1.557310203879e1" z3="6.652835624217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228040231655e1" y3="1.278482399379e1" z3="1.322456429986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104904450763e1" y3="1.346278873490e1" z3="1.108997448382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106900320711e1" y3="1.488053404353e1" z3="1.625110989009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230213900812e1" y3="1.556129891897e1" z3="2.494521248273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475340240087e1" y3="1.279438570299e1" z3="1.646749389550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352569077335e1" y3="1.347501527955e1" z3="1.876782717605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352498817009e1" y3="1.489982721352e1" z3="2.489612906231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476118044901e1" y3="1.562346634736e1" z3="2.508620174091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722268116436e1" y3="1.281031941486e1" z3="3.995477918035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598044374544e1" y3="1.352504126958e1" z3="1.187786692567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598733073882e1" y3="1.494171613538e1" z3="2.269772615595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720560550693e1" y3="1.562981333715e1" z3="2.416624395160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964060613879e1" y3="1.277536143383e1" z3="1.555239451924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844430265518e1" y3="1.351137199523e1" z3="1.584825338681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844404479877e1" y3="1.492454737289e1" z3="2.638876942443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967759023588e1" y3="1.560731098302e1" z3="2.394444939993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.826113596300e-3" y3="1.705719614270e1" z3="-1.751241090360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223134028938e0" y3="1.775852489287e1" z3="1.032842395466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216047280161e0" y3="1.916017592017e1" z3="8.751784771156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513507193708e-2" y3="1.983855653544e1" z3="7.171266323624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471801399903e0" y3="1.703459945118e1" z3="1.659212366896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264535035794e0" y3="1.775191805229e1" z3="2.915159198726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274077909290e0" y3="1.912506888533e1" z3="6.258800294083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522597455327e0" y3="1.983253757758e1" z3="1.145430932658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907451782644e0" y3="1.699224405394e1" z3="2.116918181411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721181783481e0" y3="1.772278368198e1" z3="1.440360689505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739966115202e0" y3="1.913056527258e1" z3="6.231544504171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.970242268088e0" y3="1.984529446463e1" z3="4.157584175952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395969965539e0" y3="1.694988681036e1" z3="-1.456881984000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115463238576e0" y3="1.768922378571e1" z3="-2.261083815314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185030893195e0" y3="1.913965855848e1" z3="-4.374061287077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394128924045e0" y3="1.982559506145e1" z3="7.326752580691e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845689714619e0" y3="1.702219506776e1" z3="9.360406304587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630119895831e0" y3="1.772915604516e1" z3="3.038825132184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639965560009e0" y3="1.911332827986e1" z3="3.144236117331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863178618678e0" y3="1.984283951888e1" z3="6.168785789657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227177898775e1" y3="1.694346691705e1" z3="-1.822183038707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105964542788e1" y3="1.772309205206e1" z3="1.541997554120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108225148405e1" y3="1.912224652273e1" z3="2.811766563682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231319127854e1" y3="1.984672075672e1" z3="3.304414867186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478777471199e1" y3="1.702393667910e1" z3="1.789254298069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357636939255e1" y3="1.771419104985e1" z3="-1.903889800157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353357884578e1" y3="1.916965960968e1" z3="-4.449832351341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474856882089e1" y3="1.987070168326e1" z3="4.309802976283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721415545326e1" y3="1.704084355041e1" z3="1.875167559343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598398314429e1" y3="1.774945093817e1" z3="1.368449554776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598650315580e1" y3="1.916058082245e1" z3="3.945719902036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720687020870e1" y3="1.983209608882e1" z3="-1.426570167384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967754367867e1" y3="1.704821152711e1" z3="1.874184357163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844692509224e1" y3="1.775802137725e1" z3="1.616799927639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844005090447e1" y3="1.915255017302e1" z3="6.666250885533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966473188494e1" y3="1.986374290444e1" z3="8.314138437018e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.954511073368e-2" y3="1.636504607378e1" z3="-1.466138215587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.616063561601e0" y3="1.714510830206e1" z3="-1.349710412184e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294276496250e1" y3="1.710944653620e1" z3="-1.370826662644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.606577431387e0" y3="1.433847144647e1" z3="-1.532632741917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.022764398954e1" y3="1.444771982302e1" z3="-1.610511730867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.689782151220e1" y3="1.399735668833e1" z3="-1.687330205325e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.241698848287e0" y3="9.994828811724e0" z3="-1.417406338355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.779572143375e0" y3="8.908873242166e0" z3="-1.459246874613e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349449396752e1" y3="9.888372883581e0" z3="-1.380203017181e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.893840766537e0" y3="8.792432132790e0" z3="-1.355672118648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043561154051e1" y3="8.890893515214e0" z3="-1.350732477164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783450611050e1" y3="6.805371024778e0" z3="-1.382186028002e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.854448912566e0" y3="2.500334044419e0" z3="-1.333026211014e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537285426153e0" y3="2.465253165455e0" z3="-1.332831757858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397191394435e1" y3="2.507563750471e0" z3="-1.385381440382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.320812089306e0" y3="1.429570209919e0" z3="-1.350221627026e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.906067240034e0" y3="1.035198735408e0" z3="-1.570271056024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660113940169e1" y3="4.796520910720e-1" z3="-1.400282635120e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.027,-.038,.0611;-1.1937,.6934,.1024;-1.1424,2.1222,-.1179;.0697,2.8665,.1166;2.5403,-.0271,.1841;1.2847,.6893,-.1044;1.3054,2.1469,.0375;2.535,2.8441,.3048;4.9657,-.0036,.1502;3.7395,.6995,.24;3.7095,2.1228,.2273;4.9295,2.8555,-.0807;7.396,-.0298,-.0094;6.1944,.6538,.079;6.2272,2.1036,-.0978;7.4411,2.8483,.1728;9.8923,-.0067,.16;8.6696,.74,-.1738;8.6238,2.1517,.2713;9.8564,2.8556,.3452;12.298,.0001,.157;11.0761,.7022,.272;11.0745,2.1484,.3395;12.258,2.8583,.2665;14.7118,.0119,.043;13.5163,.6937,.0806;13.5064,2.1628,-.0994;14.7588,2.8879,.1272;17.2448,.0046,-.1768;15.9544,.7668,-.1371;15.9824,2.192,.2086;17.1973,2.8489,.2789;19.6935,.0207,.131;18.4727,.7408,.1355;18.4313,2.1178,.2038;19.6367,2.8677,-.0547;.0366,4.2593,.1302;-1.2107,4.978,.1646;-1.207,6.4022,.2565;.0249,7.0989,.2448;2.4998,4.2562,.2528;1.2781,4.9744,.1516;1.2709,6.3716,.1658;2.4915,7.0785,.2164;4.9635,4.2882,.1972;3.7372,4.9663,.316;3.7296,6.3776,.3175;4.9395,7.0714,.2148;7.4026,4.2539,.1605;6.1718,4.9768,.2022;6.176,6.3919,.2361;7.3909,7.0846,.1558;9.8365,4.2663,.2299;8.6193,4.9617,.1786;8.6056,6.3776,.1793;9.8298,7.0784,.1595;12.2943,4.2692,.2901;11.0626,4.9724,.2657;11.048,6.3937,.2424;12.2886,7.1186,.2969;14.7629,4.3216,.2053;13.5427,4.9936,.2124;13.532,6.3974,.2656;14.7633,7.1067,.2727;17.233,4.2807,.1876;15.9907,5.001,.132;15.9783,6.402,.1254;17.1742,7.1573,-.117;19.6808,4.3078,.1666;18.4359,4.9774,.1156;18.4791,6.3991,-.1457;19.7021,7.1118,.1799;-.0012,8.4878,.1675;-1.2096,9.2115,.2595;-1.231,10.6461,.2097;-.0232,11.3734,.1489;2.4548,8.4522,.0773;1.2198,9.174,-.194;1.2459,10.6714,-.115;2.5121,11.3683,.181;4.8525,8.4743,-.1442;3.6519,9.2435,.0789;3.6998,10.6718,.2531;4.9252,11.3693,.2182;7.3715,8.5062,-.1282;6.0962,9.2567,-.2805;6.1395,10.6628,.1329;7.3552,11.3394,.2018;9.7963,8.4958,-.0585;8.5852,9.2551,.157;8.6006,10.6297,.2157;9.8535,11.3515,.2047;12.2829,8.4834,.1701;11.0945,9.2353,-.1488;11.0851,10.663,.1193;12.2639,11.3686,.0927;14.7682,8.5188,.2588;13.5388,9.1886,-.0412;13.5257,10.6833,-.1651;14.7678,11.3891,.1172;17.2074,8.5691,.2222;15.9768,9.2411,.3095;15.9823,10.6746,.2602;17.2092,11.3832,.155;19.6744,8.5151,.246;18.4366,9.2357,.2377;18.4221,10.6672,.1818;19.6652,11.3626,.1473;-.009,12.7552,.122;-1.2344,13.4751,.204;-1.2231,14.8742,.1697;-.0051,15.5975,-.213;2.5058,12.7664,.1948;1.2692,13.4691,.0149;1.3218,14.8961,-.1985;2.4988,15.6353,.263;4.919,12.7857,.1905;3.6999,13.4936,.2163;3.6979,14.9143,.2811;4.9287,15.6016,.2901;7.3827,12.7626,.2418;6.1524,13.4815,.2234;6.1648,14.8807,.2673;7.3931,15.5583,.2385;9.8396,12.7422,.1873;8.5992,13.4613,.2411;8.5957,14.866,.2361;9.8305,15.5731,.0665;12.2804,12.7848,.1322;11.049,13.4628,.1109;11.069,14.8805,.1625;12.3021,15.5613,.2495;14.7534,12.7944,.1647;13.5257,13.475,.1877;13.525,14.8998,.249;14.7612,15.6235,.2509;17.2227,12.8103,.04;15.9804,13.525,.1188;15.9873,14.9417,.227;17.2056,15.6298,.2417;19.6406,12.7754,.1555;18.4443,13.5114,.1585;18.444,14.9245,.2639;19.6776,15.6073,.2394;.0028,17.0572,-.1751;-1.2231,17.7585,.1033;-1.216,19.1602,.0875;.0251,19.8386,.0717;2.4718,17.0346,.1659;1.2645,17.7519,.0292;1.2741,19.1251,.0626;2.5226,19.8325,.1145;4.9075,16.9922,.2117;3.7212,17.7228,.144;3.74,19.1306,.0623;4.9702,19.8453,.0416;7.396,16.9499,-.1457;6.1155,17.6892,-.2261;6.185,19.1397,-.0437;7.3941,19.8256,.0073;9.8457,17.0222,.0936;8.6301,17.7292,.0304;8.64,19.1133,.0314;9.8632,19.8428,.0617;12.2718,16.9435,-.1822;11.0596,17.7231,.0154;11.0823,19.1222,.0281;12.3132,19.8467,.033;14.7878,17.0239,.1789;13.5764,17.7142,-.1904;13.5336,19.1697,-.0445;14.7486,19.8707,.0431;17.2142,17.0408,.1875;15.984,17.7495,.1368;15.9865,19.1606,.0395;17.2069,19.8321,-.0143;19.6775,17.0482,.1874;18.4469,17.758,.1617;18.4401,19.1526,.0667;19.6647,19.8637,.0831;-.0895,16.365,-1.4661;6.6161,17.1451,-1.3497;12.9428,17.1094,-1.3708;1.6066,14.3385,-1.5326;10.2276,14.4477,-1.6105;16.8978,13.9974,-1.6873;1.2417,9.9948,-1.4174;6.7796,8.9089,-1.4592;13.4945,9.8884,-1.3802;3.8938,8.7924,-1.3557;10.4356,8.8909,-1.3507;17.8345,6.8054,-1.3822;-1.8544,2.5003,-1.333;5.5373,2.4653,-1.3328;13.9719,2.5076,-1.3854;1.3208,1.4296,-1.3502;8.9061,1.0352,-1.5703;16.6011,.4797,-1.4003;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="49">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.696009418591e-2" y3="-3.798937191003e-2" z3="6.107904177602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193738658152e0" y3="6.934332507070e-1" z3="1.024306610228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.142398933611e0" y3="2.122225098314e0" z3="-1.179264267256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.965868833333e-2" y3="2.866482266187e0" z3="1.165517885735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.540331840757e0" y3="-2.705521060179e-2" z3="1.840730607075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284717364915e0" y3="6.893340930754e-1" z3="-1.043671472221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.305374584084e0" y3="2.146900519113e0" z3="3.747899822293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.534984873395e0" y3="2.844064347675e0" z3="3.047822553048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965719013855e0" y3="-3.573101586059e-3" z3="1.501822968550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739539777343e0" y3="6.994691899457e-1" z3="2.400197717599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709480384300e0" y3="2.122822203775e0" z3="2.272825977223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929544000514e0" y3="2.855458607219e0" z3="-8.070861238370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396007213199e0" y3="-2.979718069303e-2" z3="-9.385451266676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194387182501e0" y3="6.538358641360e-1" z3="7.904141923128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.227220027268e0" y3="2.103644576713e0" z3="-9.779746345421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441070148080e0" y3="2.848328831876e0" z3="1.728455160421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.892302332027e0" y3="-6.651185868891e-3" z3="1.599955266778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669606193105e0" y3="7.400442342990e-1" z3="-1.738091230828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623766485134e0" y3="2.151695695859e0" z3="2.712590903657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856410508034e0" y3="2.855632549375e0" z3="3.451526249039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802373131e1" y3="1.295220033284e-4" z3="1.569765014033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107610477421e1" y3="7.021523137888e-1" z3="2.720028012425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107445069735e1" y3="2.148362545188e0" z3="3.395319624434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225795820103e1" y3="2.858294517195e0" z3="2.665420585127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471181170468e1" y3="1.185846370952e-2" z3="4.301707577419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351628669761e1" y3="6.936797838722e-1" z3="8.064691928068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350637944199e1" y3="2.162804338340e0" z3="-9.936336998929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475882907688e1" y3="2.887880179981e0" z3="1.272291879067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724482342009e1" y3="4.589717933479e-3" z3="-1.767754100641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595435998942e1" y3="7.667630772881e-1" z3="-1.370680187159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598235914177e1" y3="2.191988533316e0" z3="2.085629913078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719732694907e1" y3="2.848904355192e0" z3="2.788585762497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969345183379e1" y3="2.074873381946e-2" z3="1.309770764718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847273416813e1" y3="7.407562857867e-1" z3="1.354549651157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843134848912e1" y3="2.117831748331e0" z3="2.037935579993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963667560549e1" y3="2.867666946834e0" z3="-5.470340353825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.655749791338e-2" y3="4.259329060040e0" z3="1.301524038794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210716797418e0" y3="4.977980895504e0" z3="1.645565464119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206993072039e0" y3="6.402236366434e0" z3="2.565446552346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494144799735e-2" y3="7.098925710895e0" z3="2.447552040282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499753482925e0" y3="4.256199848564e0" z3="2.528255545840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278094143710e0" y3="4.974397981066e0" z3="1.515778385420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270944631647e0" y3="6.371624899089e0" z3="1.657836863049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491545018136e0" y3="7.078504535850e0" z3="2.164041091342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963517465331e0" y3="4.288187587781e0" z3="1.971650000467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.737201929299e0" y3="4.966275538328e0" z3="3.159531135157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729587123071e0" y3="6.377630230718e0" z3="3.174920673380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939507866107e0" y3="7.071363366291e0" z3="2.148274112168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402625851430e0" y3="4.253881410372e0" z3="1.604593744206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171799151729e0" y3="4.976810717129e0" z3="2.021669393473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175969649742e0" y3="6.391869249212e0" z3="2.361434821382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390903349669e0" y3="7.084614256370e0" z3="1.557737581761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836548389398e0" y3="4.266330774513e0" z3="2.298634467621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619260144868e0" y3="4.961721785318e0" z3="1.786020922996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605585879652e0" y3="6.377562061344e0" z3="1.792999203983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829837651361e0" y3="7.078389659103e0" z3="1.594516098842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229428287747e1" y3="4.269158452466e0" z3="2.901456174462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106258192090e1" y3="4.972416529940e0" z3="2.657274407983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104795948988e1" y3="6.393732410877e0" z3="2.424349616970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228855122016e1" y3="7.118591101250e0" z3="2.968743298617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476290353188e1" y3="4.321570312462e0" z3="2.052762087867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354273425445e1" y3="4.993609240558e0" z3="2.124206332746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353196483680e1" y3="6.397364790102e0" z3="2.656182966272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476327333673e1" y3="7.106714746739e0" z3="2.726621745914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723296104261e1" y3="4.280741551131e0" z3="1.875834076343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599071862980e1" y3="5.001011971150e0" z3="1.319852248210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597826233015e1" y3="6.401950286186e0" z3="1.253923461826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717418773477e1" y3="7.157332258691e0" z3="-1.170001745469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968077330028e1" y3="4.307798428259e0" z3="1.665834268129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843588284908e1" y3="4.977445210455e0" z3="1.155517813478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847912728390e1" y3="6.399058093685e0" z3="-1.457397450576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970205479480e1" y3="7.111764267804e0" z3="1.798662516767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246016821400e-3" y3="8.487827639420e0" z3="1.674964305133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209609802819e0" y3="9.211472431111e0" z3="2.594538662778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231037250900e0" y3="1.064611419831e1" z3="2.097190246273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.319661275871e-2" y3="1.137341972191e1" z3="1.488993455801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454836378925e0" y3="8.452184902855e0" z3="7.732140385919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219764130029e0" y3="9.174032342649e0" z3="-1.940347624238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245890558486e0" y3="1.067138131812e1" z3="-1.150045017843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512094967734e0" y3="1.136827185273e1" z3="1.809896619806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852541140216e0" y3="8.474275409980e0" z3="-1.442375575738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651852667541e0" y3="9.243535220232e0" z3="7.890656079715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699769083390e0" y3="1.067182808600e1" z3="2.530570706802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925223491815e0" y3="1.136925230688e1" z3="2.181954292029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371464256190e0" y3="8.506225927647e0" z3="-1.282250191334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.096206680587e0" y3="9.256665337522e0" z3="-2.805206711441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139510431839e0" y3="1.066278887638e1" z3="1.329306928684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.355227537485e0" y3="1.133936607440e1" z3="2.017677449895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.796315673886e0" y3="8.495832843499e0" z3="-5.853699291463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585178019153e0" y3="9.255080861224e0" z3="1.570193789782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600596369751e0" y3="1.062972189662e1" z3="2.157065439122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853505631890e0" y3="1.135145056858e1" z3="2.046611012991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228290557614e1" y3="8.483353100234e0" z3="1.701253768648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109446218997e1" y3="9.235267350269e0" z3="-1.488449019517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108508586178e1" y3="1.066295488405e1" z3="1.192800781710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226390633571e1" y3="1.136859374707e1" z3="9.265636193274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476819772673e1" y3="8.518781919986e0" z3="2.587967215041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353883627306e1" y3="9.188563078888e0" z3="-4.117864468592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352572286109e1" y3="1.068328450766e1" z3="-1.651126185208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476781244361e1" y3="1.138912722412e1" z3="1.171810898075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720742940065e1" y3="8.569075144818e0" z3="2.221827838268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597679722899e1" y3="9.241141243970e0" z3="3.095185858292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598229002587e1" y3="1.067455393077e1" z3="2.602272988608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720917286147e1" y3="1.138322367497e1" z3="1.549712889466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967438005322e1" y3="8.515063425207e0" z3="2.460260182153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843660655998e1" y3="9.235725175773e0" z3="2.377131389595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842209771195e1" y3="1.066721523806e1" z3="1.817587380604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966516841054e1" y3="1.136262678251e1" z3="1.473432719538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.996870167419e-3" y3="1.275516484109e1" z3="1.220430034446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234446588943e0" y3="1.347507487166e1" z3="2.040448520105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223147864536e0" y3="1.487418760632e1" z3="1.696840928313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.119438273948e-3" y3="1.559746599693e1" z3="-2.129553649674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505815797098e0" y3="1.276640897350e1" z3="1.948139226514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269178401223e0" y3="1.346905681585e1" z3="1.493327218096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.321759546719e0" y3="1.489609918620e1" z3="-1.984503401365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498771793486e0" y3="1.563533048349e1" z3="2.629679717765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918989342021e0" y3="1.278565203606e1" z3="1.905265046413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699911955236e0" y3="1.349359128905e1" z3="2.163264398843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697940633443e0" y3="1.491426090438e1" z3="2.810571029108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928670043629e0" y3="1.560162067376e1" z3="2.900641391658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382746579657e0" y3="1.276257594708e1" z3="2.418159550554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152373210314e0" y3="1.348153098538e1" z3="2.234245653290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164812821499e0" y3="1.488069212369e1" z3="2.672626744760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393067010096e0" y3="1.555827022005e1" z3="2.385003944960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839608040025e0" y3="1.274217471523e1" z3="1.873440222800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599190892827e0" y3="1.346133409002e1" z3="2.411128739245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595678564443e0" y3="1.486604860828e1" z3="2.360735752615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830487292703e0" y3="1.557310203879e1" z3="6.652835624217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228040231655e1" y3="1.278482399379e1" z3="1.322456429986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104904450763e1" y3="1.346278873490e1" z3="1.108997448382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106900320711e1" y3="1.488053404353e1" z3="1.625110989009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230213900812e1" y3="1.556129891897e1" z3="2.494521248273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475340240087e1" y3="1.279438570299e1" z3="1.646749389550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352569077335e1" y3="1.347501527955e1" z3="1.876782717605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352498817009e1" y3="1.489982721352e1" z3="2.489612906231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476118044901e1" y3="1.562346634736e1" z3="2.508620174091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722268116436e1" y3="1.281031941486e1" z3="3.995477918035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598044374544e1" y3="1.352504126958e1" z3="1.187786692567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598733073882e1" y3="1.494171613538e1" z3="2.269772615595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720560550693e1" y3="1.562981333715e1" z3="2.416624395160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964060613879e1" y3="1.277536143383e1" z3="1.555239451924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844430265518e1" y3="1.351137199523e1" z3="1.584825338681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844404479877e1" y3="1.492454737289e1" z3="2.638876942443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967759023588e1" y3="1.560731098302e1" z3="2.394444939993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.826113596300e-3" y3="1.705719614270e1" z3="-1.751241090360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223134028938e0" y3="1.775852489287e1" z3="1.032842395466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216047280161e0" y3="1.916017592017e1" z3="8.751784771156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513507193708e-2" y3="1.983855653544e1" z3="7.171266323624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471801399903e0" y3="1.703459945118e1" z3="1.659212366896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264535035794e0" y3="1.775191805229e1" z3="2.915159198726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274077909290e0" y3="1.912506888533e1" z3="6.258800294083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522597455327e0" y3="1.983253757758e1" z3="1.145430932658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907451782644e0" y3="1.699224405394e1" z3="2.116918181411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721181783481e0" y3="1.772278368198e1" z3="1.440360689505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.739966115202e0" y3="1.913056527258e1" z3="6.231544504171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.970242268088e0" y3="1.984529446463e1" z3="4.157584175952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395969965539e0" y3="1.694988681036e1" z3="-1.456881984000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115463238576e0" y3="1.768922378571e1" z3="-2.261083815314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185030893195e0" y3="1.913965855848e1" z3="-4.374061287077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394128924045e0" y3="1.982559506145e1" z3="7.326752580691e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845689714619e0" y3="1.702219506776e1" z3="9.360406304587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630119895831e0" y3="1.772915604516e1" z3="3.038825132184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639965560009e0" y3="1.911332827986e1" z3="3.144236117331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863178618678e0" y3="1.984283951888e1" z3="6.168785789657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227177898775e1" y3="1.694346691705e1" z3="-1.822183038707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105964542788e1" y3="1.772309205206e1" z3="1.541997554120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108225148405e1" y3="1.912224652273e1" z3="2.811766563682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231319127854e1" y3="1.984672075672e1" z3="3.304414867186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478777471199e1" y3="1.702393667910e1" z3="1.789254298069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357636939255e1" y3="1.771419104985e1" z3="-1.903889800157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353357884578e1" y3="1.916965960968e1" z3="-4.449832351341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474856882089e1" y3="1.987070168326e1" z3="4.309802976283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721415545326e1" y3="1.704084355041e1" z3="1.875167559343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598398314429e1" y3="1.774945093817e1" z3="1.368449554776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598650315580e1" y3="1.916058082245e1" z3="3.945719902036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720687020870e1" y3="1.983209608882e1" z3="-1.426570167384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967754367867e1" y3="1.704821152711e1" z3="1.874184357163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844692509224e1" y3="1.775802137725e1" z3="1.616799927639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844005090447e1" y3="1.915255017302e1" z3="6.666250885533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966473188494e1" y3="1.986374290444e1" z3="8.314138437018e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.954511073368e-2" y3="1.636504607378e1" z3="-1.466138215587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.616063561601e0" y3="1.714510830206e1" z3="-1.349710412184e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294276496250e1" y3="1.710944653620e1" z3="-1.370826662644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.606577431387e0" y3="1.433847144647e1" z3="-1.532632741917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.022764398954e1" y3="1.444771982302e1" z3="-1.610511730867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.689782151220e1" y3="1.399735668833e1" z3="-1.687330205325e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.241698848287e0" y3="9.994828811724e0" z3="-1.417406338355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.779572143375e0" y3="8.908873242166e0" z3="-1.459246874613e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349449396752e1" y3="9.888372883581e0" z3="-1.380203017181e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.893840766537e0" y3="8.792432132790e0" z3="-1.355672118648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043561154051e1" y3="8.890893515214e0" z3="-1.350732477164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783450611050e1" y3="6.805371024778e0" z3="-1.382186028002e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.854448912566e0" y3="2.500334044419e0" z3="-1.333026211014e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537285426153e0" y3="2.465253165455e0" z3="-1.332831757858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397191394435e1" y3="2.507563750471e0" z3="-1.385381440382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.320812089306e0" y3="1.429570209919e0" z3="-1.350221627026e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.906067240034e0" y3="1.035198735408e0" z3="-1.570271056024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660113940169e1" y3="4.796520910720e-1" z3="-1.400282635120e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.027,-.038,.0611;-1.1937,.6934,.1024;-1.1424,2.1222,-.1179;.0697,2.8665,.1166;2.5403,-.0271,.1841;1.2847,.6893,-.1044;1.3054,2.1469,.0375;2.535,2.8441,.3048;4.9657,-.0036,.1502;3.7395,.6995,.24;3.7095,2.1228,.2273;4.9295,2.8555,-.0807;7.396,-.0298,-.0094;6.1944,.6538,.079;6.2272,2.1036,-.0978;7.4411,2.8483,.1728;9.8923,-.0067,.16;8.6696,.74,-.1738;8.6238,2.1517,.2713;9.8564,2.8556,.3452;12.298,.0001,.157;11.0761,.7022,.272;11.0745,2.1484,.3395;12.258,2.8583,.2665;14.7118,.0119,.043;13.5163,.6937,.0806;13.5064,2.1628,-.0994;14.7588,2.8879,.1272;17.2448,.0046,-.1768;15.9544,.7668,-.1371;15.9824,2.192,.2086;17.1973,2.8489,.2789;19.6935,.0207,.131;18.4727,.7408,.1355;18.4313,2.1178,.2038;19.6367,2.8677,-.0547;.0366,4.2593,.1302;-1.2107,4.978,.1646;-1.207,6.4022,.2565;.0249,7.0989,.2448;2.4998,4.2562,.2528;1.2781,4.9744,.1516;1.2709,6.3716,.1658;2.4915,7.0785,.2164;4.9635,4.2882,.1972;3.7372,4.9663,.316;3.7296,6.3776,.3175;4.9395,7.0714,.2148;7.4026,4.2539,.1605;6.1718,4.9768,.2022;6.176,6.3919,.2361;7.3909,7.0846,.1558;9.8365,4.2663,.2299;8.6193,4.9617,.1786;8.6056,6.3776,.1793;9.8298,7.0784,.1595;12.2943,4.2692,.2901;11.0626,4.9724,.2657;11.048,6.3937,.2424;12.2886,7.1186,.2969;14.7629,4.3216,.2053;13.5427,4.9936,.2124;13.532,6.3974,.2656;14.7633,7.1067,.2727;17.233,4.2807,.1876;15.9907,5.001,.132;15.9783,6.402,.1254;17.1742,7.1573,-.117;19.6808,4.3078,.1666;18.4359,4.9774,.1156;18.4791,6.3991,-.1457;19.7021,7.1118,.1799;-.0012,8.4878,.1675;-1.2096,9.2115,.2595;-1.231,10.6461,.2097;-.0232,11.3734,.1489;2.4548,8.4522,.0773;1.2198,9.174,-.194;1.2459,10.6714,-.115;2.5121,11.3683,.181;4.8525,8.4743,-.1442;3.6519,9.2435,.0789;3.6998,10.6718,.2531;4.9252,11.3693,.2182;7.3715,8.5062,-.1282;6.0962,9.2567,-.2805;6.1395,10.6628,.1329;7.3552,11.3394,.2018;9.7963,8.4958,-.0585;8.5852,9.2551,.157;8.6006,10.6297,.2157;9.8535,11.3515,.2047;12.2829,8.4834,.1701;11.0945,9.2353,-.1488;11.0851,10.663,.1193;12.2639,11.3686,.0927;14.7682,8.5188,.2588;13.5388,9.1886,-.0412;13.5257,10.6833,-.1651;14.7678,11.3891,.1172;17.2074,8.5691,.2222;15.9768,9.2411,.3095;15.9823,10.6746,.2602;17.2092,11.3832,.155;19.6744,8.5151,.246;18.4366,9.2357,.2377;18.4221,10.6672,.1818;19.6652,11.3626,.1473;-.009,12.7552,.122;-1.2344,13.4751,.204;-1.2231,14.8742,.1697;-.0051,15.5975,-.213;2.5058,12.7664,.1948;1.2692,13.4691,.0149;1.3218,14.8961,-.1985;2.4988,15.6353,.263;4.919,12.7857,.1905;3.6999,13.4936,.2163;3.6979,14.9143,.2811;4.9287,15.6016,.2901;7.3827,12.7626,.2418;6.1524,13.4815,.2234;6.1648,14.8807,.2673;7.3931,15.5583,.2385;9.8396,12.7422,.1873;8.5992,13.4613,.2411;8.5957,14.866,.2361;9.8305,15.5731,.0665;12.2804,12.7848,.1322;11.049,13.4628,.1109;11.069,14.8805,.1625;12.3021,15.5613,.2495;14.7534,12.7944,.1647;13.5257,13.475,.1877;13.525,14.8998,.249;14.7612,15.6235,.2509;17.2227,12.8103,.04;15.9804,13.525,.1188;15.9873,14.9417,.227;17.2056,15.6298,.2417;19.6406,12.7754,.1555;18.4443,13.5114,.1585;18.444,14.9245,.2639;19.6776,15.6073,.2394;.0028,17.0572,-.1751;-1.2231,17.7585,.1033;-1.216,19.1602,.0875;.0251,19.8386,.0717;2.4718,17.0346,.1659;1.2645,17.7519,.0292;1.2741,19.1251,.0626;2.5226,19.8325,.1145;4.9075,16.9922,.2117;3.7212,17.7228,.144;3.74,19.1306,.0623;4.9702,19.8453,.0416;7.396,16.9499,-.1457;6.1155,17.6892,-.2261;6.185,19.1397,-.0437;7.3941,19.8256,.0073;9.8457,17.0222,.0936;8.6301,17.7292,.0304;8.64,19.1133,.0314;9.8632,19.8428,.0617;12.2718,16.9435,-.1822;11.0596,17.7231,.0154;11.0823,19.1222,.0281;12.3132,19.8467,.033;14.7878,17.0239,.1789;13.5764,17.7142,-.1904;13.5336,19.1697,-.0445;14.7486,19.8707,.0431;17.2142,17.0408,.1875;15.984,17.7495,.1368;15.9865,19.1606,.0395;17.2069,19.8321,-.0143;19.6775,17.0482,.1874;18.4469,17.758,.1617;18.4401,19.1526,.0667;19.6647,19.8637,.0831;-.0895,16.365,-1.4661;6.6161,17.1451,-1.3497;12.9428,17.1094,-1.3708;1.6066,14.3385,-1.5326;10.2276,14.4477,-1.6105;16.8978,13.9974,-1.6873;1.2417,9.9948,-1.4174;6.7796,8.9089,-1.4592;13.4945,9.8884,-1.3802;3.8938,8.7924,-1.3557;10.4356,8.8909,-1.3507;17.8345,6.8054,-1.3822;-1.8544,2.5003,-1.333;5.5373,2.4653,-1.3328;13.9719,2.5076,-1.3854;1.3208,1.4296,-1.3502;8.9061,1.0352,-1.5703;16.6011,.4797,-1.4003;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0887366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.8466568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1384323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36698.8604408</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35737.0311390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.9138283</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3226133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.2869076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5766357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.9392026</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.7920480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4542403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.4235951</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.9515621</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0181924</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.1216097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.2608305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2112178</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.1862738</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.2405050</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1265002</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.2396691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.4486752</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1868504</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.1131156</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.4384495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2289701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.4402295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.1639108</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0954723</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0283361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.3941440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1860237</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0603356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.1115565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2088752</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0127424</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.5346810</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1914501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9901412</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.9368385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2107348</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9803212</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2000682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2029273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9811320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.3834493</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2076021</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9595114</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.5573534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1702048</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9731530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.8086540</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2045015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9628542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9738708</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1950478</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9587232</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0513835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1897826</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9623289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0311961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1955195</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9632055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9655087</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1938601</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9626105</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9833638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1943088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9616103</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9942674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1937077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9625440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9867676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1942439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9621726</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9965584</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1942023</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9622001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0039907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1945240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9617589</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0048979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1939364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9621160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0049162</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1943543</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="30">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9621557</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0031589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1943267</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="31">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9621082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0036454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1943567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="32">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.9620702</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.0026247</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1943286</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.963685</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-9.494243623711e-1 2.683984720620e-1 4.236233959652e-1 1.264539039400e0 -1.019761179074e0 -2.119158463513e-2 -9.834508520727e-1 3.031878221547e-1 -3.813894174655e-1 -5.298471311647e-1 1.024705156816e0 1.227539945485e-1 -1.828100737634e-1 -5.981865617817e-2 -3.106750665907e-1 2.579317412144e-1 -7.673443548012e-1 -9.551564214225e-2 -3.511740831676e-1 1.080324364907e-1 -8.645584974242e-1 -2.402195444107e-1 1.450922482201e-1 -3.320179156055e-1 1.266670847168e-1 -9.241091930707e-1 -8.059357953718e-2 -6.010186818084e-1 -5.704392323914e-2 -4.104833564958e-1 4.667384596616e-1 -1.986544543425e-2 3.290788296448e-2 2.936614149363e-2 -1.761636768579e-2 3.725356215048e-1 1.599961108458e-1 3.762127560421e-2 4.465763225632e-1 5.928909779928e-1 4.126839281405e-1 7.696416700226e-2 -2.781460507616e-1 -6.828639611710e-2 -4.557519870989e-1 -6.651344348564e-1 2.113732973869e-1 -1.700031090423e-1 -3.984698041211e-1 -4.378803688599e-1 
3.353640922805e-2 -2.708662102937e-1 -2.459686314085e-1 -1.432115809711e0 7.761799990482e-1 -2.311498112837e-1 -3.308842054220e-1 -4.666866246614e-1 1.390471287328e-1 -1.081672604201e-1 2.206358245430e-1 -5.949980780256e-1 8.244569459671e-2 1.326730017480e-1 5.329977394260e-2 -1.572447439602e-1 -2.957750466832e-1 -3.775618333289e-1 6.541746206578e-2 7.469670019061e-1 5.206164119831e-1 -7.439185211874e-2 4.026166594289e-1 -7.662136218511e-2 2.027217966663e-2 -2.463208994315e-1 1.804119926294e-1 5.455725955816e-1 -6.578025949575e-1 -5.562346922242e-1 2.571596208971e-1 -2.171277223990e-1 3.813915774786e-1 -8.520913390771e-1 -1.085862843957e-1 4.137914027990e-1 -5.605722732726e-2 -1.740147929596e-1 6.090105590884e-2 -1.585233042045e-1 4.905780017825e-1 -8.779528180439e-1 -1.227679232481e-1 3.072459096515e-1 1.482868691355e-2 -3.042460120493e-1 -1.682322630226e-2 -4.600475639074e-1 -1.653157725861e-1 -3.924746887399e-1 -4.098536536395e-2 -2.494357041398e-1 -6.089996928354e-1 6.967119999209e-2 1.182010681806e-1 
9.978549790267e-1 3.113761946038e-4 -2.840857963797e-1 -1.517348844964e-1 -7.501777410766e-1 1.950253902887e-1 1.327946417057e-1 -1.884643791748e-1 7.107945312543e-2 2.738358306857e-1 -2.415204252541e-1 -2.924028129624e-2 1.196716492263e-1 -5.067931291283e-1 -1.906854347661e-1 5.692516017459e-1 3.600405067643e-1 2.086295932549e-1 -1.342075114832e-3 -1.924768606067e-1 3.917030993878e-1 -5.926431410567e-1 1.422426968425e-2 2.293928268530e-1 -3.199551211330e-1 2.124109734382e-1 1.549319711610e-1 -6.226619918326e-1 -2.616557230920e-1 8.710679188347e-2 -2.590966678951e-1 -2.579767940186e-1 2.738912276346e-2 6.415031062392e-1 1.921944469844e-1 -1.032644351474e-1 -6.110684360558e-1 -1.099927467131e-1 -2.102937887482e-1 3.272784967487e-2 1.075478274646e-1 1.715836647317e-1 3.373234258118e-1 -5.015479301737e-1 1.284004210073e-1 -1.100512400402e-1 2.776709103473e-1 -1.636888366399e-1 -1.550124768267e-1 -3.107654467436e-1 -3.982207543081e-1 6.846112226236e-1 -5.256543098880e-1 6.010530572332e-1 -4.395912122079e-1 
2.316748907965e-1 3.343025158571e-1 -1.724221756383e-1 1.295684536224e-1 -6.365367434613e-3 5.977856599966e-1 -8.287288712964e-1 6.492922486432e-2 -5.315692705820e-1 1.636700373851e-2 -3.394521267525e-1 4.920416705415e-1 5.390367227361e-2 2.023502929423e-1 -3.644907474546e-1 2.205784657963e-1 4.488766659433e-2 8.805271119498e-3 -4.452789285170e-1 -3.212189438985e-1 5.909976729399e-2 -5.130325217476e-1 -4.817535997543e-2 -7.806588767969e-1 2.867223419301e-1 4.898803124267e-1 -8.265827124293e-2 1.808645999990e-1 2.939369949945e-1 4.156806238379e-2 -3.372133918582e-1 -5.597589016510e-2 -3.454723288635e-1 2.108966447129e-1 -1.622959423952e-1 2.604377642051e-1 3.927482740609e-2 3.249883991379e-1 -8.000763134494e-1 9.073363004435e-3 3.719796933454e-1 4.440827660306e-1 -7.620554301789e-2 -2.311935055603e-1 -3.010478540538e-1 -3.619979854038e-1 -1.103778241224e-1 3.709994375746e-1 -5.210652424368e-1 3.578842434022e-1 -1.621427352412e-1 1.123592026395e-1 -1.291820088359e-1 -2.480747686077e-1 3.550057183572e-1 
-2.748026128299e-2 -5.411452227730e-1 3.832542413698e-1 -2.494655770139e-1 1.250845460203e-1 3.680746821762e-1 -3.115118994873e-1 7.714027789958e-3 -4.727421750443e-2 -1.870361173607e-1 7.073428929755e-1 -2.253238677963e-1 -2.188029080047e-1 -6.426753270970e-1 2.319470042482e-1 1.319012859006e0 2.853947765252e-1 5.512164370215e-1 3.249956448255e-1 3.839923408641e-2 -5.451221894270e-2 -1.305094025504e-1 -8.465031044335e-1 2.862956712539e-1 9.016812646524e-2 -1.926580227645e-1 1.233481342298e-1 -7.404209623030e-1 -2.133637751530e-1 -9.184587578946e-2 -8.596773115076e-1 1.028068568495e-1 2.666585637911e-1 -1.593091596117e-1 -3.839711386006e-1 -6.753878433946e-3 1.161968372756e-1 2.093891336201e-1 3.688161035724e-1 -1.010400147467e-1 5.537690708189e-2 2.402950113869e-2 7.757188180467e-1 7.478086016493e-2 5.089958460279e-2 -4.141100017031e-1 8.744870672313e-2 7.514375872970e-2 -1.817506511127e-2 5.637216804393e-1 8.130496413711e-1 -4.134279761369e-1 -2.843929358553e-1 -2.656759974965e-2 -1.785173694681e-1 
2.845228307170e-1 -1.273351771072e-1 -2.381729129078e-1 -5.341850222565e-1 -2.549904349554e-1 7.657445100327e-2 1.072555223146e0 3.669768906861e-1 -1.555124076563e-1 -3.155361662330e-1 7.525287707825e-2 6.667154820054e-1 -1.332653847840e-1 3.441417154520e-1 2.589280940342e-2 3.031541911076e-1 5.061162948832e-1 2.292501154395e-2 7.511385557386e-1 2.768120698290e-2 -1.443330940848e-1 -7.209531381466e-1 1.328967265173e-2 -3.345476467030e-1 -1.710841666016e-1 -9.702424173420e-2 3.997394951795e-2 7.113053607224e-1 -3.338900845340e-1 6.034074692405e-2 2.942066209739e-1 -3.520148707706e-1 -1.239241836847e-1 -2.933129249200e-1 4.579691186084e-1 -2.603565413354e-1 -6.584329547921e-1 3.971751996808e-1 -7.217882588452e-1 1.020780945378e-1 -2.098640715310e-1 -6.295825494680e-2 -1.254978152564e-1 -1.820604826062e-1 -6.787558791636e-2 -3.218128944153e-1 5.474245758242e-1 -1.014756559508e-1 4.193343892658e-1 -2.942814530419e-1 2.147231432370e-1 -4.687171205232e-1 -4.346697055839e-1 3.208362864946e-1 5.190439686446e-1 
5.890968025472e-1 -1.035430182047e-1 3.191738944190e-1 2.485999814419e-1 -2.377999668305e-1 -2.173069962531e-1 6.042025157180e-1 -3.588131146308e-1 2.785121201982e-1 -4.881340458333e-1 -4.367752852625e-1 -3.023295100871e-1 -1.223636843224e-1 1.173399284124e-1 -4.073592547303e-1 -6.468367832123e-1 -1.306803169787e0 -3.550485054104e-1 3.399827576446e-1 -1.055085592112e0 -1.835380680432e-1 1.318451879741e-1 -5.794068553889e-1 7.544488221812e-2 -3.447503402377e-2 5.760283344812e-1 3.291042543255e-1 -3.866359146294e-1 3.159731277530e-1 3.549516960194e-2 2.554412094291e-1 3.008063550536e-1 1.307495978175e-1 -7.531284298148e-2 -3.804502585931e-2 -5.175740771570e-1 1.509856968459e-1 2.012690809608e-1 3.492321592662e-1 -4.206639824902e-1 2.252287082056e-1 -2.067328947077e-1 2.673397996982e-1 -3.593658750246e-2 -1.934255233596e-1 -1.290614786889e-1 -5.265261467808e-2 -3.885141365586e-1 -1.040766927638e-2 4.129350938445e-1 1.562492401884e-2 -4.818644351563e-1 3.699987894001e-1 -4.346179528459e-2 -1.779710129962e-1 
2.445245132825e-1 -1.556466725423e-1 2.088070272718e-1 -1.097707644457e0 4.367943662514e-1 -4.861021530748e-1 2.913928390088e-1 1.369347044454e-1 -5.588705400058e-1 5.745667788162e-1 3.418069105476e-1 -3.473679468664e-1 -7.672471445904e-1 -4.654504579585e-1 -4.901288512977e-2 -2.716890310732e-1 6.537465204187e-2 -1.951471083520e-1 -1.553325113629e-1 -4.689740141747e-1 4.702397766937e-1 4.336286558961e-3 -1.148181990923e-2 -3.483562806693e-1 -6.753901356090e-2 4.895065152109e-2 1.329336655499e-1 -8.441819533696e-3 -4.641771502937e-1 6.686032236994e-2 -3.728666869199e-1 3.337080401701e-1 -1.957469701517e-1 -1.101855451048e0 -1.830972219620e-1 -2.170679218421e-2 2.827043733839e-1 5.267354414491e-1 8.839882357638e-1 2.672844313151e-1 6.630502600472e-1 4.433801241106e-1 4.603176546791e-1 4.506937584614e-1 2.237851163834e-1 3.276064193211e-1 4.245847332890e-1 -4.930769525465e-1 -9.317960569242e-2 8.889144593068e-2 9.297999370676e-2 -3.139184065622e-2 3.348806024340e-1 2.653302581421e-1 -1.079365535878e-1 
-1.078019342514e0 -1.218099762991e-1 1.919654611819e-1 -3.332593206899e-1 -1.365649622603e-1 2.039282201174e-1 3.446710174479e-1 6.437479898412e-1 -1.812620761876e-3 6.646970355680e-1 -3.663427362941e-1 3.062098645893e-1 1.026131516670e-1 -1.192435309392e-1 8.196335606643e-2 -8.980019311617e-2 5.000969296814e-1 2.788397666700e-2 -1.737979963787e-1 3.462863703886e-1 2.032964121671e-1 -4.852954812054e-2 4.844483514077e-1 -2.022096676720e-1 -5.192328118428e-1 -5.464267715169e-1 4.424423939733e-1 2.311346104152e-2 4.606287030225e-1 2.209133921324e-1 -1.655180258331e-1 2.601983671670e-1 3.255610640987e-1 8.184812955809e-1 2.924721395979e-1 4.282244250448e-1 -1.445281983126e0 1.172148249103e0 2.920617465493e0 -6.025588763349e-1 3.681360501729e-1 6.391030659514e-3 1.959742106326e-1 2.942764444188e-1 -3.190196701246e-1 2.062327748675e-2 -4.034172060284e-1 -4.417150498272e-1 -8.419642453582e-3 -5.971850525726e-1 -3.029780314680e-1 -8.961197668774e-2 6.377731159979e-1 -2.412092450949e-1 1.499926600321e-1 
-4.951147610797e-2 3.501966390507e-1 -1.424847078642e-1 3.318189253537e-1 1.838505416656e0 -4.845245349022e-1 -3.990754396138e-1 6.678055465725e-2 7.055625359175e-3 2.788745595213e-1 -7.679210380699e-3 -1.428106696580e-1 3.582853289664e-1 6.028061301387e-3 8.241635486588e-3 8.847278896960e-2 -3.297694702401e-1 -6.272315263537e-1 1.238062517937e-1 -5.325963960679e-2 2.990292421983e-1 -1.928110573169e-1 2.843217361744e-2 -4.519318579756e-1 1.234544154025e-1 -2.519772328409e-1 2.035365088043e-1 -4.144761786434e-2 3.305117968746e-1 2.355348813314e-1 -6.120713848286e-1 3.442377865568e-1 4.552317472378e-1 3.006514386367e-1 -9.641865723194e-2 -1.952774255207e-1 5.888112136138e-2 2.135325666794e-1 3.411644998226e-1 -1.703741393332e-2 -5.774432647341e-2 -6.849581423525e-3 -1.006936212293e0 5.565219952063e-2 -7.858768466501e-3 2.674184623109e-1 1.844649583639e-1 4.825560270123e-1 5.556683214380e-1 1.891287560178e-1 -1.203376170429e-1 -3.508024626003e-1 1.758920595186e-1 1.897002074054e0 -6.080168451747e-1 
-3.434723689162e0 1.028055144511e0 1.150640155043e0 -2.100682044505e0 -1.257656173503e0 -8.377417273300e-1 2.162159115643e0 8.399869044335e-1 1.935340591467e0 1.420559136519e0 -1.142332878983e0 -1.772594761551e0 1.262648957905e0 -4.895256524036e-2 -3.509820855609e-1 3.372858614627e-1 7.687253541458e-1 -3.662617109689e-1 -4.425808010434e-1 5.333782854750e-1 -1.839637193268e-1 4.139757921356e-1 2.174006635595e0 2.677373644337e-1 1.756342760689e-1 -3.784679869210e-1 -6.294958836126e-1 -7.769716379741e-1 6.764801910913e-2 2.425380608397e-1 2.304827154118e-1 4.606645800508e-2 1.873235818954e-1 1.567904347823e-1 1.176977306472e-1 2.452585607547e-1 -1.572839607451e-1 8.761400786057e-1 3.950174586234e-1 1.746488566478e-1 2.585510161622e-1 4.750349387756e-1 5.610421119820e-1 -6.737240876153e-1 -1.720704453778e-1 1.243736595502e0 1.757861456015e-1 5.164202139256e-3 -1.125676331953e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.751649439484e-2 -1.912252348436e-1 -9.070538282099e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.434723689162e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.027765659689e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.434723689162e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015387567676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039419783798e-1 5.056889116938e-1 4.585703506698e-1 7.726389713355e-1 4.564713435551e-1 5.081852062528e-1 1.670089865370e-1 4.824647085617e-1 4.925883328823e-2 3.400479811379e-2 3.898024365622e-3 2.794807124343e-2 4.530738367909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015370743370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960628132746e-1 5.091698455672e-1 4.611190739442e-1 7.625267322786e-1 4.596039856183e-1 4.833393908722e-1 1.766206299741e-1 5.053148925804e-1 4.603292722382e-2 2.716168449076e-2 4.734769846730e-3 3.492393119946e-2 4.876006649973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980187487472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906286925092e-1 5.869102107179e-1 3.850213481494e-1 5.964020324612e-1 3.794674550277e-1 5.495358289343e-1 2.899071288213e-1 5.161129694411e-1 5.191981191311e-2 6.112426297962e-2 5.868610841462e-2 5.948982764966e-2 5.498181045293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032251939686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084032871377e-1 5.024686887271e-1 4.539666344302e-1 7.755333576072e-1 4.714967681861e-1 5.093177411941e-1 1.744785872065e-1 4.744452966879e-1 4.925979192149e-2 3.325946538750e-2 6.864435251168e-3 2.644793622227e-2 4.630994972631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006238412100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009858111302e-1 5.106778393974e-1 4.630335683129e-1 7.558588307955e-1 4.655979481898e-1 5.015830530617e-1 1.705633128034e-1 4.777319067101e-1 4.817309263565e-2 3.361334827127e-2 4.990542379017e-3 2.690118958689e-2 4.652796882597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988462605184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.771935442961e-1 5.984259519826e-1 3.761674176758e-1 5.834456995459e-1 3.875542308662e-1 5.235509194973e-1 2.915479512817e-1 5.565886591666e-1 5.758704291308e-2 6.190597747501e-2 6.199219520315e-2 6.304362169245e-2 4.945939358772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944818093446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853529101866e-1 5.983499088054e-1 3.951955939473e-1 5.595081229987e-1 3.866403797972e-1 5.292873982193e-1 2.677149145279e-1 5.626031798741e-1 5.169689932636e-2 4.658114930596e-2 5.747095369971e-2 5.642276415832e-2 4.799391859894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025006759072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760144545781e-1 5.175272985573e-1 4.586994793064e-1 7.790618835587e-1 4.554202404042e-1 5.005028650234e-1 1.829354071462e-1 4.899679504191e-1 4.850411350693e-2 3.301687239409e-2 5.037466294211e-3 3.011983899158e-2 4.819888889142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991316912793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718809083569e-1 5.208284303393e-1 4.539066824148e-1 7.478720665108e-1 4.304104972112e-1 4.999133525537e-1 1.834437759633e-1 5.175592140232e-1 4.755469785532e-2 3.214196848675e-2 3.035135964840e-3 3.546461020753e-2 4.730557290499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998686173242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708644975460e-1 5.223736616841e-1 4.404844134476e-1 7.497044930047e-1 4.535001035002e-1 5.041097001258e-1 1.850736167039e-1 5.056073747262e-1 4.674757232500e-2 3.285450087649e-2 3.022462272831e-3 3.535513250682e-2 4.898864452285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995569384432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893815406198e-1 5.178862573653e-1 4.380533005170e-1 7.149468833143e-1 4.799543732160e-1 5.151382278590e-1 1.883360630675e-1 4.848440477788e-1 4.634273394632e-2 3.590507509142e-2 6.587460703004e-3 2.904621170427e-2 4.914720924938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991457756841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937295938123e-1 5.829428163336e-1 3.925476988113e-1 5.850286887363e-1 3.919263419766e-1 5.430100022229e-1 2.972978656013e-1 5.208547821616e-1 4.983502207257e-2 6.255742664655e-2 6.326451913500e-2 5.441063130786e-2 5.405236802306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007111429338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147254013454e-1 5.094881975821e-1 4.491393363334e-1 7.449643589541e-1 4.700788200099e-1 5.044350824841e-1 1.606485954477e-1 4.924761802286e-1 4.615535252174e-2 3.228400594710e-2 5.566172812398e-3 2.962486527859e-2 4.752506039258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016416875648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867648998812e-1 5.133294853681e-1 4.568935187594e-1 7.557410854069e-1 4.456015274275e-1 4.828046793433e-1 1.877950186381e-1 5.245880694228e-1 4.499601889214e-2 2.582760743388e-2 4.534190580671e-3 3.586329490161e-2 5.167747959221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969944157894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952232546586e-1 5.901225403542e-1 3.761339984113e-1 5.917313109356e-1 3.790875789586e-1 5.551786346271e-1 2.817931877554e-1 5.211635199724e-1 5.108010035286e-2 5.937217418423e-2 5.813696445734e-2 5.736826649712e-2 5.355262672908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028728886393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915980768668e-1 5.065217441366e-1 4.345357314089e-1 7.547724233900e-1 4.719158437434e-1 5.135167898900e-1 2.014377462679e-1 4.891907911107e-1 4.868990019385e-2 3.459581051582e-2 6.029161399682e-3 2.655479094104e-2 4.937007652868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996918612620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916218165875e-1 5.281642383465e-1 4.449991489185e-1 7.199662532763e-1 4.816867445871e-1 5.067177785942e-1 1.720183814164e-1 4.892512529241e-1 4.439811135569e-2 3.233485210943e-2 1.037438448963e-2 2.723940553676e-2 4.814624447809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961562007158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.349429786621e-1 6.206209737020e-1 3.726440353930e-1 5.577336169136e-1 3.606015395313e-1 5.245193561525e-1 3.290631462391e-1 5.356165533060e-1 5.081171499390e-2 7.749026747616e-2 7.871567261474e-2 7.522557055512e-2 4.357658161858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991332544907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790248151709e-1 5.443975478035e-1 5.060636407996e-1 6.840899980390e-1 4.506556238181e-1 4.686087059822e-1 1.768411784532e-1 5.127528919066e-1 4.716788398648e-2 2.450655731985e-2 1.332920796148e-2 3.825195548468e-2 4.564253818112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990627062414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816629812551e-1 5.171765626543e-1 4.426185092757e-1 7.411685763579e-1 4.368754271460e-1 5.088093245092e-1 1.876962601260e-1 5.087309239305e-1 4.836865709401e-2 3.356167846607e-2 4.082878168693e-3 3.230784904845e-2 4.756743438174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990269253717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767756704710e-1 5.193803187528e-1 4.476551886446e-1 7.503187550156e-1 4.376152975840e-1 5.032644519258e-1 1.769495168809e-1 5.131531233007e-1 4.712361345467e-2 3.120653794273e-2 2.657899727068e-3 3.652602731653e-2 4.764285270093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001434775019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798409586183e-1 5.167097208684e-1 4.444615540705e-1 7.456617950037e-1 4.536385184063e-1 4.981934773232e-1 1.880335835292e-1 5.069711371073e-1 4.536391177408e-2 3.268646246717e-2 3.663858934979e-3 3.600632104903e-2 5.020347586701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992102225397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715731614486e-1 5.232407140983e-1 4.390911285583e-1 7.364125710546e-1 4.463251359042e-1 5.066478321792e-1 1.864360114398e-1 5.153825092273e-1 4.556236011673e-2 3.404602162973e-2 2.573772615684e-3 3.525875037609e-2 4.955225674815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012224856493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963185046880e-1 5.119595112802e-1 4.512962410265e-1 7.506238755061e-1 4.693297398058e-1 5.047146273903e-1 1.782267237596e-1 4.903428317583e-1 4.649675578527e-2 3.201331282987e-2 6.051739247218e-3 2.688614015045e-2 4.796485326543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014733145905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954172476628e-1 5.084834897887e-1 4.435702981590e-1 7.544216856514e-1 4.641984656306e-1 5.077745994868e-1 1.825247404665e-1 4.949231583887e-1 4.822713525545e-2 3.412747709891e-2 4.583434383209e-3 2.860592654468e-2 4.787548738860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015128594030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997450919265e-1 5.097911915064e-1 4.578322507392e-1 7.599351941312e-1 4.484252187273e-1 4.865624217008e-1 1.755563528534e-1 5.177516082132e-1 4.625549054271e-2 2.456169565351e-2 4.449031743563e-3 3.554198581223e-2 4.872106048008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999302999427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.575132269575e-1 6.094312717449e-1 3.735408892405e-1 5.729955778679e-1 3.796787619016e-1 5.457471920499e-1 3.106241131522e-1 5.291492981902e-1 4.913445855212e-2 7.241018909457e-2 7.425725327138e-2 6.943595716744e-2 5.538481023699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926901913474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.226540984207e-1 5.878534916964e-1 4.176376316544e-1 5.745972414310e-1 4.234005880533e-1 5.375998288476e-1 2.207035240757e-1 5.262420544653e-1 4.780588824343e-2 4.174195242754e-2 3.612716749865e-2 4.135590914502e-2 4.918253751533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978143112288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961902221968e-1 5.827435302365e-1 3.745271558342e-1 6.004967370465e-1 3.974313019167e-1 5.510650777913e-1 2.834303479337e-1 5.144863717802e-1 5.062769252351e-2 6.187298805024e-2 5.798592128673e-2 5.306684933329e-2 5.421891635865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982110986999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996771653137e-1 5.843188439194e-1 3.932009094935e-1 5.857105053167e-1 3.877740814185e-1 5.381962832956e-1 2.909905940342e-1 5.187544160719e-1 5.050230951606e-2 5.937362055302e-2 6.466296034391e-2 5.698684338628e-2 5.196245433562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031118467181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017275228620e-1 5.045121651168e-1 4.815474628261e-1 7.629570268716e-1 4.533134613017e-1 4.657099652472e-1 1.863846523858e-1 5.106570460753e-1 4.626364124258e-2 2.521967006236e-2 7.821540681016e-3 3.510518081570e-2 4.989913169303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994107598308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743800611728e-1 5.203826629979e-1 4.523869458378e-1 7.528100020515e-1 4.487597243434e-1 4.938369007891e-1 1.795423637792e-1 5.038171595262e-1 4.693797480857e-2 3.354201937339e-2 2.320485561393e-3 3.793105145830e-2 4.746024660857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996853183934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762734610112e-1 5.183808522171e-1 4.478705915568e-1 7.522603775591e-1 4.343898574981e-1 5.037677669727e-1 1.812821039657e-1 5.153342356378e-1 4.755662283802e-2 3.439589586618e-2 2.308306600129e-3 3.530798610962e-2 4.772512610117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010605227106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903888082282e-1 5.130940989199e-1 4.503353333643e-1 7.409116424857e-1 4.774623479850e-1 5.090694095512e-1 1.879617140609e-1 4.762451919736e-1 4.918425078111e-2 3.508921086475e-2 6.202296753803e-3 2.881395574703e-2 4.584696639011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013971845188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898530129699e-1 5.110496850813e-1 4.457805692329e-1 7.621739120167e-1 4.673399653784e-1 5.116983066150e-1 1.872087788299e-1 4.769051739547e-1 4.978138319571e-2 3.368266057937e-2 5.816754924994e-3 2.756220680498e-2 4.511943560455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975959380250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018668559112e-1 5.830510319157e-1 3.813666379440e-1 5.919400360635e-1 3.974056583210e-1 5.467178246495e-1 2.821969264342e-1 5.138787331173e-1 5.019900413764e-2 5.994474677659e-2 6.322452978003e-2 5.197627429375e-2 5.219112090604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996884608384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820612982002e-1 5.155610621915e-1 4.548176331560e-1 7.611154341955e-1 4.439141780899e-1 5.013107345349e-1 1.761320354493e-1 4.969172671466e-1 4.833882758280e-2 3.619927242412e-2 2.265981512681e-3 3.296562528075e-2 4.528525861978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002058923760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797087449544e-1 5.161214895270e-1 4.495561029895e-1 7.631340883270e-1 4.450627525330e-1 4.987951079243e-1 1.782499058882e-1 5.074095894620e-1 4.688384521299e-2 3.262748404429e-2 2.500846303904e-3 3.477072136252e-2 4.723824523089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993859035405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731589051490e-1 5.217483579204e-1 4.426998354285e-1 7.503480194363e-1 4.437538587011e-1 5.080722421871e-1 1.765637304277e-1 5.103474273208e-1 4.701183758939e-2 3.539029435673e-2 1.805760499715e-3 3.477899786071e-2 4.817976852760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001504569173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816994623251e-1 5.163741939972e-1 4.499752677341e-1 7.650580548350e-1 4.425760533224e-1 5.060238193117e-1 1.746849874005e-1 5.015104238900e-1 4.855228681433e-2 3.543538419268e-2 1.913681837766e-3 3.153451104639e-2 4.616644246621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989186586082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841245477533e-1 5.185002434773e-1 4.463732131148e-1 7.408321274380e-1 4.443033098772e-1 5.074266034907e-1 1.718116903975e-1 5.086153701818e-1 4.709275269149e-2 3.711517442065e-2 2.280329008818e-3 3.335614638704e-2 4.735507784344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996499094924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774251630501e-1 5.175909227900e-1 4.416025353240e-1 7.634793557906e-1 4.422658211793e-1 5.123830553053e-1 1.741663139122e-1 5.042650033140e-1 4.822976346471e-2 3.389553860532e-2 1.986508322051e-3 3.282865336122e-2 4.638046050568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986380412306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775227737087e-1 5.220090378641e-1 4.385580039966e-1 7.440359182015e-1 4.454500987710e-1 5.167323804367e-1 1.687949607772e-1 5.049601576962e-1 4.830872873231e-2 3.722474858557e-2 1.832521410877e-3 3.474542880507e-2 4.620565332056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020087642551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782564874538e-1 5.113726936663e-1 4.427359301599e-1 7.697413316971e-1 4.402931110549e-1 5.037319300925e-1 1.955318387552e-1 5.112140965614e-1 4.769331206494e-2 3.312586193319e-2 4.015348397533e-3 3.445458896432e-2 4.792111174984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007878497283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947933988657e-1 5.105432525428e-1 4.681952166477e-1 7.472867801799e-1 4.385328870353e-1 4.768063074145e-1 1.839365998817e-1 5.253589009994e-1 4.636718139521e-2 2.596935186516e-2 5.284417199357e-3 3.596370605107e-2 4.884049720533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998961407124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773306556833e-1 5.184408359493e-1 4.417189692309e-1 7.638565365848e-1 4.434968304118e-1 5.086358897990e-1 1.763796686614e-1 5.051951353528e-1 4.744586507770e-2 3.317966855542e-2 1.894675487628e-3 3.379069777287e-2 4.759597855738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992417337903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730571567515e-1 5.226670834113e-1 4.452800669995e-1 7.410223876117e-1 4.453353509363e-1 5.068183821746e-1 1.820490537614e-1 5.084161650034e-1 4.750692614178e-2 3.423810887071e-2 2.604043013639e-3 3.609700301001e-2 4.732561021734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027302759055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922834597162e-1 5.049101772653e-1 4.797313228884e-1 7.845589253777e-1 4.424226499141e-1 4.569686301230e-1 1.862257706385e-1 5.186572781172e-1 4.504259816458e-2 2.599452848255e-2 6.399878958567e-3 3.518985777077e-2 4.891768163817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987201543171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738344394037e-1 5.217339863266e-1 4.419930071830e-1 7.475950287521e-1 4.391336799505e-1 5.114891176167e-1 1.769555901182e-1 5.084803913946e-1 4.780015409715e-2 3.607218733531e-2 2.478453726373e-3 3.283796206663e-2 4.679754519966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993488548112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729174159568e-1 5.216889126435e-1 4.370854453627e-1 7.454507724794e-1 4.405423338087e-1 5.142668132815e-1 1.827829463267e-1 5.142010216338e-1 4.814744848864e-2 3.305468251734e-2 2.347516934573e-3 3.323047627113e-2 4.777276240764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992311229827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661116731620e-1 5.252387807765e-1 4.457770271894e-1 7.437565646389e-1 4.393435991684e-1 5.059777643481e-1 1.814224597199e-1 5.150768519579e-1 4.736879375588e-2 3.300705474104e-2 2.093485058103e-3 3.931142416654e-2 4.782575114424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030787199500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947998505867e-1 5.034323416217e-1 4.683167155434e-1 7.933081990582e-1 4.484711516686e-1 4.727508111855e-1 1.765031287279e-1 5.107414878075e-1 4.631049081201e-2 2.782079578175e-2 5.317969807612e-3 3.497588867942e-2 4.803836821990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993605436913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735648911769e-1 5.204185853686e-1 4.404374943014e-1 7.468253157677e-1 4.398327870900e-1 5.139902453964e-1 1.827718119087e-1 5.126237718555e-1 4.749713093384e-2 3.354107737113e-2 2.406446975476e-3 3.237099965363e-2 4.732487911383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993985200017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703690809886e-1 5.206405187178e-1 4.312495934705e-1 7.573496793393e-1 4.335381818197e-1 5.144797059386e-1 1.833838130536e-1 5.202900405329e-1 4.715121114364e-2 3.216371459783e-2 1.838543817864e-3 3.324534978196e-2 4.828576681418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996669524786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769361494440e-1 5.198453440124e-1 4.432009793499e-1 7.445557758996e-1 4.417456834963e-1 5.119296941721e-1 1.751027326639e-1 5.126845818670e-1 4.808141757466e-2 3.544973957422e-2 1.501908296707e-3 3.809559285962e-2 4.753992557522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020864021172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932011220630e-1 5.084368916144e-1 4.585097300439e-1 7.628890832123e-1 4.490923707744e-1 4.876460485190e-1 1.826851527101e-1 5.153126407199e-1 4.667129154890e-2 2.790552713291e-2 4.996485846378e-3 3.469136030712e-2 4.882631667966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997937397982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875044432902e-1 5.150396991452e-1 4.555755530119e-1 7.614628583229e-1 4.467866207196e-1 4.995443775494e-1 1.706317152810e-1 4.980571980565e-1 4.866478130484e-2 3.417431166467e-2 2.742132904580e-3 3.166322348563e-2 4.609048324546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990884597545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817801999293e-1 5.175222534333e-1 4.391728378853e-1 7.551036684794e-1 4.400690329347e-1 5.086787663074e-1 1.715799386892e-1 5.139215324092e-1 4.676148895388e-2 3.244594470089e-2 1.740114508710e-3 3.380153053849e-2 4.830728877492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990391065563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808939240444e-1 5.187040526465e-1 4.459123581929e-1 7.519865996538e-1 4.417029420152e-1 5.048679577912e-1 1.741121289296e-1 5.079670421619e-1 4.782780130763e-2 3.354232305076e-2 2.514690429679e-3 3.354214981271e-2 4.681709552639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997946928974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734998593476e-1 5.202477121301e-1 4.508883704790e-1 7.517486113633e-1 4.474255259657e-1 5.074027367561e-1 1.835845036314e-1 4.972905927653e-1 4.968520721767e-2 3.580803656366e-2 2.273982169029e-3 3.245660988969e-2 4.563518069501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006062760789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808885596484e-1 5.153832752000e-1 4.421166060614e-1 7.552012652952e-1 4.372251058397e-1 4.952577856148e-1 1.873870545218e-1 5.255927720928e-1 4.656751767603e-2 3.144934129032e-2 4.363771190823e-3 3.498056284563e-2 4.964914351238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994618347368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726727119512e-1 5.224141107071e-1 4.457419896342e-1 7.406359714510e-1 4.438290073446e-1 5.115215036958e-1 1.823656243815e-1 5.088615181973e-1 4.795853242315e-2 3.404008747806e-2 2.690340668165e-3 3.519087020075e-2 4.669607923500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990709427963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829507753116e-1 5.171077506576e-1 4.425428159249e-1 7.566885955644e-1 4.441559148054e-1 5.124598062775e-1 1.705209681011e-1 5.019890230138e-1 4.854109377077e-2 3.393979936704e-2 1.800291929805e-3 3.200153661992e-2 4.601105661882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000233118138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803986650346e-1 5.176966462337e-1 4.436213134205e-1 7.602372268746e-1 4.443622842193e-1 5.053853336711e-1 1.758719755056e-1 5.052702028615e-1 4.724436636643e-2 3.726224828310e-2 1.933898572277e-3 3.345779717386e-2 4.749115992193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997144016235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835514468782e-1 5.161927919011e-1 4.463938501897e-1 7.535040907933e-1 4.521926330887e-1 5.013023659060e-1 1.751252411855e-1 5.025790811224e-1 4.713616964516e-2 3.353427790860e-2 2.669738323810e-3 3.592211354041e-2 4.704021575177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991545532891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738674950189e-1 5.204139203158e-1 4.492417380869e-1 7.510101670553e-1 4.343231436985e-1 5.049036473113e-1 1.812426922286e-1 5.101226177373e-1 4.764917436116e-2 3.434889373505e-2 2.725498492041e-3 3.520106980517e-2 4.649547504527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010276308806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943302380182e-1 5.092631435544e-1 4.302617055322e-1 7.534033234836e-1 4.637450377322e-1 5.206701314549e-1 1.887545321460e-1 4.876058827582e-1 4.828895795102e-2 3.439001026161e-2 5.521128876107e-3 2.726344960602e-2 4.677876743107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975016323201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868100683408e-1 5.881699215581e-1 3.893125636543e-1 5.756839603498e-1 3.916337691342e-1 5.497036412378e-1 2.968249095851e-1 5.188672555216e-1 5.055049678489e-2 5.780576394064e-2 6.279149634025e-2 5.418977097972e-2 5.267270577416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012823879807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928249171948e-1 5.114986581912e-1 4.701483661464e-1 7.662046604488e-1 4.430148512890e-1 4.732758374969e-1 1.744220217742e-1 5.169539323560e-1 4.610340040884e-2 2.634335581296e-2 4.337046984964e-3 3.877260987364e-2 4.892422182944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015471292836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930557472546e-1 5.103270006663e-1 4.636247387939e-1 7.590245440621e-1 4.424562573847e-1 4.815968487936e-1 1.824274564214e-1 5.182049409491e-1 4.685973073385e-2 2.657562651450e-2 4.837907463178e-3 3.789587019905e-2 4.858462360010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983527229407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868385154113e-1 5.876846789081e-1 3.880578165821e-1 5.808520947065e-1 3.911960170657e-1 5.459923143697e-1 3.003543288206e-1 5.183063004740e-1 5.109859944943e-2 6.132667293591e-2 6.260155265410e-2 5.514895748498e-2 5.406938054475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014210822467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936922460314e-1 5.090604205961e-1 4.426584807171e-1 7.557686253420e-1 4.687137702454e-1 5.090366818284e-1 1.896459907257e-1 4.848423301032e-1 4.720075624836e-2 3.299999053898e-2 5.780482936423e-3 2.758984308249e-2 4.722120407168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016975407970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899345248605e-1 5.105683405449e-1 4.604668064016e-1 7.546443747448e-1 4.514098014106e-1 5.075173923624e-1 1.897822214479e-1 4.887086839046e-1 4.946011944434e-2 3.370415922001e-2 6.230105330810e-3 2.906065081514e-2 4.548822748282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993862380535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759032305848e-1 5.203940456744e-1 4.413766006328e-1 7.580372309710e-1 4.535633496993e-1 5.028916210802e-1 1.754076406528e-1 5.024815478849e-1 4.593736448036e-2 3.382831194304e-2 2.299416373558e-3 3.314597925857e-2 4.859604129923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992852385878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767303235317e-1 5.195233125534e-1 4.355049170654e-1 7.556732494373e-1 4.555121349646e-1 5.091076540179e-1 1.757712376303e-1 5.011684261979e-1 4.649566992860e-2 3.391176815966e-2 2.529647537059e-3 3.275344782004e-2 4.817059703379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010042851416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950779553263e-1 5.108204259933e-1 4.657603197520e-1 7.539329042615e-1 4.526449722844e-1 5.067355719921e-1 1.781012076602e-1 4.847827725173e-1 4.950764066722e-2 3.425920776607e-2 4.583865139379e-3 2.805766636808e-2 4.577834168860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959650359784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729950419389e-1 5.484985946093e-1 4.398667010780e-1 6.561094296746e-1 4.361046523935e-1 5.352563942701e-1 1.959471271893e-1 4.957656124200e-1 5.135310147387e-2 3.468541563297e-2 1.623374076361e-2 3.058478018658e-2 4.624976815360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993893152222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907915238044e-1 5.804431915051e-1 3.838843383083e-1 5.748154118498e-1 4.306796762337e-1 5.153901563327e-1 3.053329049230e-1 5.312498790748e-1 5.659153982977e-2 5.828228863713e-2 5.723319858831e-2 5.989812882512e-2 4.930091430998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980340179362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.085668581082e-1 5.823015379617e-1 4.096031399928e-1 5.829364311688e-1 3.966276873920e-1 4.966459685880e-1 2.794972893955e-1 5.483465809321e-1 5.290437723160e-2 5.005638569637e-2 6.400386377960e-2 6.188246106230e-2 4.696759805345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012948628866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916616659340e-1 5.099408074060e-1 4.632769672910e-1 7.497456000104e-1 4.559561415105e-1 5.018942496421e-1 1.869976855717e-1 4.887247762535e-1 4.787946191228e-2 3.522495847862e-2 5.176729986525e-3 2.968105308701e-2 4.678853178213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931668747863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937519773046e-1 5.944420226929e-1 3.993862029294e-1 5.496519634060e-1 3.874176309641e-1 5.534933547376e-1 2.808517266513e-1 5.182607331910e-1 5.223042655781e-2 4.973180519222e-2 4.374241871061e-2 5.651543170039e-2 5.219305382475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971983814205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.524641085574e-1 6.351138367241e-1 3.600303542685e-1 5.745329908442e-1 4.379592305180e-1 5.816003196415e-1 2.420210602338e-1 5.116731350027e-1 4.869004076101e-2 6.437881085992e-2 6.516425710047e-2 4.560620221220e-2 5.274946748101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025037645397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794020417499e-1 5.120916264628e-1 4.465164942524e-1 7.815091633949e-1 4.604133834492e-1 4.858112477612e-1 1.874857710082e-1 5.080710790546e-1 4.515286192748e-2 2.622857393366e-2 4.651212333539e-3 3.670948345643e-2 5.099470661300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989421986752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719023756121e-1 5.225637433168e-1 4.402546120458e-1 7.407405724260e-1 4.397801278724e-1 5.128732506096e-1 1.819196362457e-1 5.107757638984e-1 4.825592617275e-2 3.334015855298e-2 2.143924481517e-3 3.777861012492e-2 4.709328539297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965428953533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996810221730e-1 5.836227641682e-1 3.975068821748e-1 5.621910914664e-1 4.154574075890e-1 5.453806563363e-1 2.844172372692e-1 5.089420179250e-1 4.760373139814e-2 5.847219342212e-2 6.271849606707e-2 4.836721571817e-2 5.106823782506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020064089688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991237860350e-1 5.779181943481e-1 3.985495456504e-1 5.990384186299e-1 3.853814048669e-1 5.369685705604e-1 3.080178454947e-1 5.143295251533e-1 5.343063808033e-2 6.556002731483e-2 6.405218565319e-2 6.131187400412e-2 5.638207389730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025879596322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953242065240e-1 5.071506839119e-1 4.917362465322e-1 7.675208354273e-1 4.446033791795e-1 4.543592229150e-1 1.871599871094e-1 5.181510874931e-1 4.557853742485e-2 2.438074172812e-2 6.614546631567e-3 3.540385205056e-2 4.789626939504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988809153599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771348869082e-1 5.210199041245e-1 4.446744960264e-1 7.428645237300e-1 4.368874364639e-1 5.059210354498e-1 1.790107251070e-1 5.152824365753e-1 4.745221419171e-2 3.390827620492e-2 2.398532782904e-3 3.444809242627e-2 4.780659360835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964669422822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892414381599e-1 5.913003205385e-1 3.817684796534e-1 5.857695774445e-1 3.851856341292e-1 5.568884386699e-1 2.785855156040e-1 5.249357955625e-1 4.979519213537e-2 5.837288836145e-2 5.914031654638e-2 5.124640837062e-2 5.243941764672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032939858709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009571978922e-1 5.074727463027e-1 4.442888007831e-1 7.771565747542e-1 5.113364092103e-1 5.138367470280e-1 1.729590029391e-1 4.441336660267e-1 4.963161931663e-2 3.187357920615e-2 8.819159170606e-3 2.479066600909e-2 4.568369006999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991444122616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778773628336e-1 5.193739690801e-1 4.524336250610e-1 7.386002104575e-1 4.427187524854e-1 5.080070415049e-1 1.851827308282e-1 5.002840519807e-1 4.909073626594e-2 3.639086939720e-2 2.700381713036e-3 3.296850341309e-2 4.581588759547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990738237609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724461001111e-1 5.195490239556e-1 4.446459970627e-1 7.623546859876e-1 4.378734211260e-1 5.090627949654e-1 1.778135825781e-1 5.021241305303e-1 4.852358319399e-2 3.533956371346e-2 2.537885044711e-3 3.273211481941e-2 4.573535452058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033892957882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.106045301634e-1 5.047763262268e-1 4.632106675451e-1 7.574835015201e-1 4.882772448514e-1 5.071022250687e-1 1.779273413518e-1 4.627620985234e-1 5.015066212497e-2 3.153812343319e-2 9.143356266413e-3 2.499209239025e-2 4.592478841621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000652251134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.761769897039e-1 5.913423291567e-1 3.786519353602e-1 5.771957740886e-1 3.754543398834e-1 5.566277053858e-1 3.144846429225e-1 5.247948240480e-1 5.274511820913e-2 6.729120057539e-2 6.629397352250e-2 6.326500333108e-2 5.632841494645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028041534227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924695326470e-1 5.080382775557e-1 4.618932535492e-1 7.680089632427e-1 4.560800301700e-1 4.832191768948e-1 1.867348122176e-1 5.096686176973e-1 4.573181946349e-2 2.594602539983e-2 5.132499418635e-3 3.636737841222e-2 4.875114755833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022019531779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972490272516e-1 5.067279812236e-1 4.606560702003e-1 7.621878069996e-1 4.491964259256e-1 5.012318630555e-1 1.819768861356e-1 4.976865496697e-1 4.749426853006e-2 3.593930241266e-2 4.436957405173e-3 2.986382582410e-2 4.737256714515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013317322798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852593036136e-1 5.117994296346e-1 4.590977475429e-1 7.707417324395e-1 4.448338527893e-1 5.002509242057e-1 1.817034015865e-1 4.957068012398e-1 4.875225956060e-2 3.307860121779e-2 5.625609767876e-3 2.993529882732e-2 4.653236037267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965900336955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951838548074e-1 5.883839103694e-1 3.986746568420e-1 5.661180161052e-1 3.959274586638e-1 5.097489153100e-1 2.820568847738e-1 5.581294808287e-1 5.152449154149e-2 4.624863001593e-2 6.359540134736e-2 6.148817330760e-2 4.882046304191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986808906578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853991056090e-1 5.903364513189e-1 3.825372810301e-1 5.865277825609e-1 3.981946289727e-1 5.063370184884e-1 2.950149138630e-1 5.539753608149e-1 5.696290475991e-2 5.890856412169e-2 6.040833787050e-2 6.184771582904e-2 5.035884133908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003515004383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969127911305e-1 5.095961980230e-1 4.594831041211e-1 7.536448198823e-1 4.513109919998e-1 5.032064176322e-1 1.802969955058e-1 4.877720606716e-1 4.768857317272e-2 3.393674234373e-2 5.369264690387e-3 2.803866022602e-2 4.625838498442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005206421503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891567225431e-1 5.153467663849e-1 4.765423792234e-1 7.334038149751e-1 4.391724376204e-1 4.723687653385e-1 1.874318445807e-1 5.271037703456e-1 4.607788822602e-2 2.588270514896e-2 5.947976418876e-3 3.715904231029e-2 4.961230838704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996497276413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739102209630e-1 5.213770786615e-1 4.427029441602e-1 7.560066238668e-1 4.487719789484e-1 5.029450755983e-1 1.789783885139e-1 5.056532466164e-1 4.668861519973e-2 3.321437490374e-2 2.157549459982e-3 3.547084062522e-2 4.862033889559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991199316569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809529609836e-1 5.192618568924e-1 4.448524834999e-1 7.547836325650e-1 4.572879090393e-1 4.995866575999e-1 1.724189774692e-1 4.983490632862e-1 4.609613471534e-2 3.313884455180e-2 2.924075242731e-3 3.392445534929e-2 4.762226537424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004020970574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804822381887e-1 5.133715725196e-1 4.448750552428e-1 7.712533324220e-1 4.493619500374e-1 4.992938464948e-1 1.812313018941e-1 5.053316543628e-1 4.655315046724e-2 2.686133991294e-2 3.165909225404e-3 3.409498145039e-2 4.814463835574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992408356701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753428264741e-1 5.210752246751e-1 4.470355888421e-1 7.474872908655e-1 4.396985783733e-1 5.086934834074e-1 1.793382068372e-1 5.082358278568e-1 4.841711114476e-2 3.404364006280e-2 2.415251777123e-3 3.379105224113e-2 4.683427414370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993772091156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798580958492e-1 5.186683982501e-1 4.511210428078e-1 7.586725455570e-1 4.387912001882e-1 4.980558877653e-1 1.756421933051e-1 5.102445154782e-1 4.752128204033e-2 3.204375222579e-2 2.556992462716e-3 3.322986860153e-2 4.736631662511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984080592391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847159029015e-1 5.177850407993e-1 4.432038561595e-1 7.502775134065e-1 4.381503104336e-1 5.043459134191e-1 1.672894484910e-1 5.149438978895e-1 4.654994042342e-2 3.277211178388e-2 1.826517028039e-3 3.425066418183e-2 4.796947547359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993313086581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769363180728e-1 5.205951199086e-1 4.451601553265e-1 7.481679178269e-1 4.412066412714e-1 5.124365110612e-1 1.754621163772e-1 5.084658591798e-1 4.778665630834e-2 3.517190426622e-2 1.820613774630e-3 3.264508706463e-2 4.745818614304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010036474160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934737954330e-1 5.089975933692e-1 4.604957972216e-1 7.620597204878e-1 4.519678063608e-1 5.017443258144e-1 1.787511505866e-1 4.868748421498e-1 5.027198079318e-2 3.610266061066e-2 3.572150592855e-3 3.019400875816e-2 4.553064198180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991912733673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743704652762e-1 5.211622228799e-1 4.404686704765e-1 7.480508637007e-1 4.464622636063e-1 5.137529087744e-1 1.788240926409e-1 5.030034128973e-1 4.806291178763e-2 3.661810543383e-2 1.698403523871e-3 3.259918816063e-2 4.683922451477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018979096215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985054603757e-1 5.061476374223e-1 4.582949508636e-1 7.647191771551e-1 4.839089590241e-1 5.034374167108e-1 1.807627328830e-1 4.624011159477e-1 4.858220971142e-2 3.266245498487e-2 6.255743931126e-3 2.802462148146e-2 4.527661572346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987617021471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.120502030656e-1 5.791101646378e-1 4.108555179148e-1 6.000171387205e-1 3.916461545870e-1 5.069994564133e-1 2.745955895728e-1 5.402555627271e-1 5.538618029008e-2 5.604952289208e-2 5.856208429485e-2 5.481367008673e-2 4.727577626825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014616171299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868214804133e-1 5.138678165068e-1 4.361021215417e-1 7.508876864182e-1 4.451205946189e-1 5.197628769586e-1 1.915929005035e-1 5.007810046624e-1 4.871774873026e-2 3.647371006409e-2 5.973742852047e-3 3.069304484594e-2 4.782144318375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917830551273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.477286948272e-1 5.729979869745e-1 4.485372070458e-1 5.706752919323e-1 4.139843586779e-1 5.110344517897e-1 2.104808421281e-1 5.367759599648e-1 5.024968566291e-2 3.461761398785e-2 3.213848680889e-2 4.381682767126e-2 4.479314380201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971096950972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.573064304638e-1 6.134553816720e-1 3.862775936570e-1 5.530954558698e-1 3.808214270313e-1 5.308045347704e-1 3.084224283037e-1 5.368331645291e-1 5.422305761809e-2 6.637733115761e-2 7.116092312177e-2 6.294832271346e-2 4.937090006420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032146152185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863217455885e-1 5.197402516225e-1 4.679382249181e-1 7.672879063711e-1 5.109777269855e-1 4.964492052497e-1 1.731890358298e-1 4.498335932452e-1 4.727974579377e-2 3.313627005155e-2 8.379630562765e-3 2.598575582025e-2 4.562706014663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989073302334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752197006491e-1 5.201752648699e-1 4.383147244159e-1 7.540169198557e-1 4.322102289267e-1 5.113157049353e-1 1.761393190163e-1 5.195384033792e-1 4.721643299993e-2 3.144093880985e-2 1.945257912787e-3 3.335121686240e-2 4.818918970052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984606270728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747464027299e-1 5.227207564548e-1 4.286317908561e-1 7.266831738995e-1 4.397523589087e-1 5.210717207372e-1 1.886978868009e-1 5.148351288266e-1 4.697251173140e-2 3.414976937129e-2 3.526404460139e-3 3.470070690990e-2 4.811765904141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990415024585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759994340918e-1 5.210691583550e-1 4.335994406410e-1 7.316605769599e-1 4.383107258606e-1 5.136894301250e-1 1.915628532431e-1 5.169013555828e-1 4.620804096021e-2 3.224853879539e-2 3.212962422786e-3 3.580811779169e-2 5.014438975571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991714095750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747877618833e-1 5.198820974098e-1 4.437289526931e-1 7.479330128136e-1 4.310936904269e-1 5.121115220619e-1 1.816692491383e-1 5.134536972099e-1 4.880060850853e-2 3.378828820694e-2 2.821767366249e-3 3.476195896693e-2 4.688148906473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993252515249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788773464685e-1 5.169962291970e-1 4.380186508839e-1 7.672101100193e-1 4.370538491948e-1 5.073698435141e-1 1.736124254167e-1 5.130787590876e-1 4.675869523650e-2 3.191663879240e-2 1.822221819494e-3 3.268236206420e-2 4.785538355444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993966515284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778042824407e-1 5.190738302443e-1 4.404324601012e-1 7.517352564074e-1 4.404732231842e-1 5.172526252735e-1 1.754819284015e-1 5.086241833243e-1 4.803057367258e-2 3.369434651514e-2 1.821285259389e-3 3.262127284029e-2 4.692124762008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997664014002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754300166588e-1 5.188447113423e-1 4.385179528684e-1 7.525480537014e-1 4.400156134484e-1 5.140361774937e-1 1.847542418722e-1 5.073573454737e-1 4.865160089047e-2 3.400403300085e-2 2.823764906027e-3 3.417036343334e-2 4.651013891283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015245681599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813185338825e-1 5.165093615496e-1 4.802118417187e-1 7.509054676852e-1 4.419118551662e-1 4.689477314939e-1 1.900646466211e-1 5.224292141215e-1 4.536375474028e-2 2.537421270541e-2 6.703406339559e-3 3.708349655870e-2 4.842215901595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000752780016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820043109420e-1 5.202325611100e-1 4.178564500311e-1 7.373358435328e-1 4.411205813316e-1 5.364390349944e-1 1.902519462763e-1 5.026349626766e-1 4.890733837508e-2 4.043778174445e-2 6.882085017689e-3 3.029579648450e-2 4.635408749992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985669762571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828064521567e-1 5.203009555879e-1 4.361813976777e-1 7.223588579280e-1 4.334326015682e-1 5.153161450695e-1 1.856029568582e-1 5.173942716054e-1 4.779533504277e-2 3.501997667673e-2 5.480578425373e-3 3.634817154589e-2 4.763206242868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007706109003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805191191127e-1 5.210275706200e-1 4.332440620964e-1 7.367048450991e-1 4.287162780062e-1 5.207431922775e-1 1.954683325808e-1 5.166519699287e-1 4.893323268967e-2 3.230089804892e-2 7.321563073402e-3 3.858526177694e-2 4.748978369252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922863827244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.375038908248e-1 5.752612895668e-1 4.012064368456e-1 6.131019835557e-1 4.348088824120e-1 5.426595759826e-1 1.907416774149e-1 5.284314919943e-1 4.639864640598e-2 4.462996370753e-2 2.014234646900e-2 3.710506640041e-2 5.087257566438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009814831601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789926525370e-1 5.119052403624e-1 4.496689255630e-1 7.919752004540e-1 4.327708217566e-1 4.983326276981e-1 1.798583102539e-1 5.064876773993e-1 4.724223623420e-2 3.332727219946e-2 2.483498784790e-3 2.947028330381e-2 4.730008505416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944007151322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.306625139758e-1 5.668327949802e-1 4.094296319878e-1 6.477787779588e-1 4.041244826911e-1 5.305890142354e-1 2.081855026480e-1 5.535346945487e-1 4.872976318298e-2 3.910080545650e-2 1.640344541748e-2 3.961853698269e-2 4.901718725602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943847755911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.137209082416e-1 5.933818597363e-1 4.198767421676e-1 6.088687259781e-1 4.014122070085e-1 5.412774272888e-1 2.035577463249e-1 5.526005446814e-1 5.075160428024e-2 3.948905551879e-2 2.266447007174e-2 4.728816114045e-2 4.895830347244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.042618316132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848958621609e-1 5.126719184642e-1 5.098393917377e-1 7.957499051742e-1 4.526225631015e-1 4.493556439060e-1 1.823487606355e-1 4.998748488457e-1 4.619674525280e-2 2.308727101394e-2 7.856276151886e-3 3.067947189902e-2 4.743965778839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011572157542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768813663553e-1 5.154273012282e-1 4.429448897218e-1 7.733675977210e-1 4.408820919623e-1 5.091794997752e-1 1.836387726792e-1 5.057339823236e-1 4.849701127945e-2 3.590650324443e-2 2.347432420520e-3 2.945104799213e-2 4.731466083909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984531118043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797936935917e-1 5.201784586520e-1 4.451236525608e-1 7.415919820134e-1 4.386366849487e-1 5.062009561398e-1 1.703492513430e-1 5.150038603501e-1 4.688269820410e-2 3.220200345314e-2 1.946196052745e-3 3.926809422760e-2 4.735358650654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976808107210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756619890970e-1 5.254136515065e-1 4.389975179430e-1 7.147389663158e-1 4.431996204638e-1 5.119935671605e-1 1.799519731852e-1 5.148455612293e-1 4.829416103420e-2 3.409980665554e-2 2.870256476071e-3 3.953153484238e-2 4.720950130031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999647765602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736684267280e-1 5.171635145592e-1 4.453841742552e-1 7.653650379970e-1 4.315986424545e-1 5.057599202786e-1 1.907744635412e-1 5.079714446085e-1 4.831426340121e-2 3.340517576662e-2 3.116507453697e-3 3.077171293948e-2 4.635448161831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940925810276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.389471240869e-1 5.677110569986e-1 3.958666704329e-1 6.395244561795e-1 4.367901800128e-1 5.487781591480e-1 1.951005968537e-1 5.236465090142e-1 4.676692632264e-2 4.319518281725e-2 1.863667816086e-2 3.553681347028e-2 5.042545677865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927625805598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.261120343638e-1 5.807908416761e-1 4.128292761860e-1 6.214255431648e-1 4.118475958998e-1 5.436289972673e-1 1.952279802474e-1 5.388286052275e-1 4.987179259292e-2 3.849180908467e-2 1.968312148689e-2 4.155710187286e-2 4.733110652837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976016093095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.540691214652e-1 5.473343970423e-1 4.281360457617e-1 6.824219487171e-1 4.150776630180e-1 5.152623437988e-1 2.023659405957e-1 5.472997723863e-1 4.744189902091e-2 3.504590155416e-2 1.343985984249e-2 3.874761978668e-2 4.937358010573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990156523175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738583746346e-1 5.257207891800e-1 4.254462065990e-1 7.230595926529e-1 4.367902049546e-1 5.253202435836e-1 1.944734989972e-1 5.125829076935e-1 4.800576727608e-2 3.806868405483e-2 7.973823069515e-3 3.136335401689e-2 4.749307646279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995774473273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728825503037e-1 5.180562429076e-1 4.316532792357e-1 7.638874272515e-1 4.407690653277e-1 5.143935786742e-1 1.829398552521e-1 5.101409360980e-1 4.732483371557e-2 3.153486549513e-2 2.087234900351e-3 3.285026744166e-2 4.725433667025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989029876516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777570525286e-1 5.259806601223e-1 4.254151779945e-1 7.136824569550e-1 4.247464316060e-1 5.256354816364e-1 1.976676881845e-1 5.227865162158e-1 4.865008422065e-2 3.123525175351e-2 9.856885482250e-3 3.866156544113e-2 4.695462437569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987270687810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856374322902e-1 5.206406167294e-1 4.487738840881e-1 7.238469008145e-1 4.271855731430e-1 5.035522585013e-1 1.835518848435e-1 5.233261036150e-1 4.725290386058e-2 3.203918612199e-2 6.001408814957e-3 3.729773092239e-2 4.816480406536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991704403933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810340540579e-1 5.181938879798e-1 4.429933252775e-1 7.565429628003e-1 4.471936229256e-1 5.021476896659e-1 1.757261569070e-1 5.053280141738e-1 4.579395569048e-2 3.254285500840e-2 2.390306892049e-3 3.322021032130e-2 4.859736223341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984636424815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.728874336898e-1 5.976917368984e-1 3.936841356650e-1 5.768948884210e-1 3.758437335776e-1 5.231375386432e-1 2.902294432294e-1 5.686706307255e-1 5.594711839196e-2 5.465346278298e-2 6.374501849256e-2 6.286163714153e-2 4.838964715602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013681436733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905593687279e-1 5.128879369482e-1 4.559245450253e-1 7.513148361239e-1 4.561545311229e-1 5.105584194439e-1 1.816153435236e-1 4.922573393037e-1 4.832760583660e-2 3.302639160161e-2 5.888221741468e-3 2.824109033548e-2 4.692580699840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998692466165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725369974232e-1 5.202105867343e-1 4.456858283572e-1 7.567378716231e-1 4.351341216977e-1 5.105322993468e-1 1.786654105879e-1 5.144472127317e-1 4.798448097001e-2 3.482830080738e-2 1.658933649707e-3 3.271879664489e-2 4.755162559154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999097266015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783716294995e-1 5.173610907828e-1 4.496869903977e-1 7.601098812046e-1 4.394356439953e-1 5.066208123400e-1 1.738916513858e-1 5.075630468841e-1 4.837632364938e-2 3.600218794787e-2 1.687223907487e-3 3.345982945187e-2 4.653095456886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989113913427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728813074803e-1 5.221956050653e-1 4.423212627285e-1 7.410808255541e-1 4.418846715181e-1 5.125236014332e-1 1.844696280257e-1 5.058595519064e-1 4.849825033082e-2 3.447615765181e-2 3.135920751271e-3 3.283927421283e-2 4.694785676860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015404858414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892655764358e-1 5.116204809018e-1 4.599942537746e-1 7.517090500580e-1 4.452370549378e-1 5.137105100789e-1 1.837526582058e-1 4.952929806175e-1 5.009574824987e-2 3.526899684428e-2 5.058191923709e-3 2.904878446286e-2 4.535057192319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006433403182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823592818253e-1 5.150247698037e-1 4.547361113070e-1 7.658615902963e-1 4.406501942500e-1 5.096810638357e-1 1.731046357422e-1 4.992143244597e-1 4.983563185151e-2 3.677270012907e-2 1.693019389657e-3 3.273228276705e-2 4.476779752442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995091652397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798471832168e-1 5.173057956817e-1 4.432420506749e-1 7.628357339964e-1 4.426465887494e-1 5.050157214437e-1 1.735963473418e-1 5.079652335840e-1 4.729550381956e-2 3.334247044466e-2 2.099818657646e-3 3.249547237341e-2 4.740373241319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018762253466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881713447535e-1 5.156748318790e-1 4.544505686396e-1 7.449387608564e-1 4.986548672518e-1 5.034918113761e-1 1.875647159649e-1 4.680937937794e-1 4.734212181448e-2 3.346506835942e-2 6.678921525996e-3 2.444703828653e-2 4.578840897909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995900643078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782597583117e-1 5.178500176693e-1 4.365948432141e-1 7.501339678030e-1 4.342583572548e-1 5.146435693151e-1 1.808399626003e-1 5.178494537382e-1 4.721396897382e-2 3.219527765716e-2 2.301780231071e-3 3.462437270281e-2 4.913531360674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993639120186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756765951132e-1 5.223918329986e-1 4.423945214467e-1 7.394511015952e-1 4.444037270158e-1 5.138370684981e-1 1.755536106163e-1 5.130543675111e-1 4.790169132648e-2 3.440840065804e-2 1.965624230878e-3 3.435536097977e-2 4.824521819610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997367334553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855122278462e-1 5.143136629042e-1 4.435832663182e-1 7.642649257975e-1 4.405712059036e-1 5.039064335660e-1 1.743829657601e-1 5.083356562174e-1 4.738628446286e-2 3.241989972277e-2 2.306652552100e-3 3.331757380623e-2 4.706657969544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987610940383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013790279756e-1 5.749080560209e-1 4.053472699796e-1 5.958797713276e-1 3.848220555053e-1 5.463528234283e-1 2.915590256140e-1 5.138817318286e-1 5.295426094906e-2 5.380439691538e-2 5.899751247016e-2 5.688203010194e-2 5.084297826636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045123826888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946830894068e-1 5.785745141957e-1 3.793467509194e-1 6.033314638618e-1 3.904481871180e-1 5.472463202199e-1 3.141214575913e-1 5.227714223108e-1 5.059880053730e-2 7.383251395126e-2 6.881037838025e-2 5.837896622638e-2 6.297996216893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015914558683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000700259248e-1 5.059445645542e-1 4.610238533703e-1 7.653392537237e-1 4.485173178047e-1 4.823666666642e-1 1.777297053529e-1 5.168617432540e-1 4.674195783391e-2 2.410279667810e-2 3.690253506054e-3 3.496108551997e-2 4.856533449588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991567284364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714407609905e-1 5.215592854680e-1 4.435737271132e-1 7.518212744335e-1 4.398822175715e-1 5.092879160024e-1 1.793335662509e-1 5.091158761105e-1 4.903301456793e-2 3.288127917858e-2 2.270258273368e-3 3.417249875875e-2 4.719560964493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011979466804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866214151968e-1 5.124065724868e-1 4.436838667262e-1 7.815661864755e-1 4.500205025367e-1 4.900600931685e-1 1.761560931802e-1 5.097225851142e-1 4.569141988885e-2 2.655402504731e-2 1.873303965792e-3 3.678996259977e-2 5.083344041734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009483499165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925491435839e-1 5.100362830153e-1 4.392084678919e-1 7.616696383864e-1 4.706647209055e-1 5.183828161311e-1 1.767907006951e-1 4.776236608504e-1 4.941389758701e-2 3.488472918002e-2 3.656688836233e-3 2.820887093539e-2 4.639388116683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992176897337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744749934021e-1 5.208482579790e-1 4.443894306439e-1 7.483012547453e-1 4.365916554971e-1 5.134449876078e-1 1.791591003754e-1 5.100223729649e-1 4.896618982345e-2 3.423808114791e-2 2.004229834395e-3 3.341896549639e-2 4.631737781902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993130662249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829920224157e-1 5.176673371543e-1 4.480579105731e-1 7.498786450713e-1 4.510269318414e-1 5.042017067210e-1 1.746927963406e-1 5.020283933696e-1 4.842405321299e-2 3.312527605078e-2 2.872847931838e-3 3.099615258043e-2 4.716658898591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022885159921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945829541802e-1 5.805998515167e-1 3.861154891893e-1 5.870339245461e-1 3.809709168641e-1 5.540000899702e-1 3.145991321251e-1 5.166413373753e-1 5.554261686143e-2 6.630483331652e-2 7.209999574051e-2 6.176705238560e-2 5.262696584961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001610510841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960417461331e-1 5.115485204354e-1 4.351628679676e-1 7.425250402382e-1 4.687704545239e-1 5.203744434191e-1 1.765830798833e-1 4.889527863708e-1 4.840632792420e-2 3.461419326933e-2 4.309159754675e-3 2.686241572984e-2 4.745947519153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989811429033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729283964646e-1 5.219345792925e-1 4.366484590942e-1 7.488078097160e-1 4.434398956404e-1 5.128139285741e-1 1.787737251545e-1 5.102034461999e-1 4.801642158974e-2 3.202237150524e-2 2.114962342010e-3 3.437900337201e-2 4.772843008823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992653733379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791804866919e-1 5.175603362210e-1 4.501756203818e-1 7.585292932243e-1 4.370232273709e-1 4.985777710606e-1 1.786984430810e-1 5.112031580803e-1 4.727235624472e-2 3.172958090963e-2 2.665453072539e-3 3.320243306115e-2 4.683557397951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015765136051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864344292490e-1 5.150819507029e-1 4.470623689713e-1 7.447164166027e-1 4.798694057079e-1 5.084826635181e-1 1.871429450616e-1 4.819994672270e-1 4.706614261133e-2 3.592187977671e-2 6.311965444464e-3 2.871344465897e-2 4.696205651856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977012446103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.067093376795e-1 5.739715153010e-1 3.835758673484e-1 6.079004189155e-1 4.068762391395e-1 5.380366780140e-1 2.830927600839e-1 5.066044322412e-1 4.901292441560e-2 6.250205786343e-2 5.306222368643e-2 4.965997371983e-2 5.600801769470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017462644716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952849318811e-1 5.072672305442e-1 4.598452990121e-1 7.686091060283e-1 4.528332314922e-1 4.775678367657e-1 1.775929252666e-1 5.156378756529e-1 4.576038943630e-2 2.773478133550e-2 3.703901900154e-3 3.608670895899e-2 4.953842644202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998660900111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757781740756e-1 5.189318995025e-1 4.457214914458e-1 7.619928607376e-1 4.414593696576e-1 5.047946800556e-1 1.781088779672e-1 5.060639453078e-1 4.776079034701e-2 3.412274568046e-2 2.314098448750e-3 3.465097904401e-2 4.696098784072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989739769740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790381690424e-1 5.180483425161e-1 4.372778420633e-1 7.616324751193e-1 4.444483646351e-1 5.123922597403e-1 1.730045672090e-1 5.032497196916e-1 4.735653639076e-2 3.249217497919e-2 2.156902105594e-3 3.203207222647e-2 4.661034402077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998903995855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754942139866e-1 5.184415302127e-1 4.362555048128e-1 7.589680049781e-1 4.397221688870e-1 5.134640594371e-1 1.813631774752e-1 5.106254923608e-1 4.749928210455e-2 3.328408020184e-2 2.045836006730e-3 3.407595802118e-2 4.766468736994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999689017187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713331454695e-1 5.213108439139e-1 4.512286094325e-1 7.511376327559e-1 4.389154997547e-1 5.036662264846e-1 1.796454988347e-1 5.139923413388e-1 4.746457549447e-2 3.460955719315e-2 2.490600063408e-3 3.649596008222e-2 4.739852636902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016540401901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938379571015e-1 5.079961279438e-1 4.606439514427e-1 7.705402845542e-1 4.455386102486e-1 4.814398315905e-1 1.766426586925e-1 5.183667643420e-1 4.597702685588e-2 2.705431874713e-2 3.967747126463e-3 3.557098696349e-2 4.896413629221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994214732561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850475904824e-1 5.161170166839e-1 4.432080581104e-1 7.565330175166e-1 4.530622174342e-1 5.001524555636e-1 1.738116475427e-1 5.027074279056e-1 4.579179013658e-2 3.267942469111e-2 2.736907643171e-3 3.386103719512e-2 4.850614165540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992950435944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768889053354e-1 5.193070806705e-1 4.427782784606e-1 7.519936142110e-1 4.373715288635e-1 5.139065206255e-1 1.764174985108e-1 5.111386286468e-1 4.851622775073e-2 3.287237843584e-2 1.995882846310e-3 3.302225364496e-2 4.674163794173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999984011207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714167070419e-1 5.206153685641e-1 4.466522395109e-1 7.507043163452e-1 4.347643429402e-1 5.124782696129e-1 1.820616600593e-1 5.146505580084e-1 4.848688887380e-2 3.352834152192e-2 2.074920662711e-3 3.562070124663e-2 4.692969681870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995088493251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828949816449e-1 5.163153961475e-1 4.434035394442e-1 7.644656457706e-1 4.454583394187e-1 5.026968448487e-1 1.702181979783e-1 5.080235345010e-1 4.673506378844e-2 3.235265469773e-2 1.882533607336e-3 3.309910546245e-2 4.754265594140e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999097689086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237703743731e0 3.900544994670e-1 1.189150439089e0 1.117920146656e0 1.872672762033e0 1.342855933726e-1 7.955778037004e-2 -6.973429102090e-2 5.434967391747e-3 1.713689379484e-2 1.186323021202e-2 9.797332897227e-3 3.254591092742e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.895823212177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.071149102356e0 4.775163446041e-1 1.587114480919e0 1.146924142973e0 1.242171587809e0 5.082046941082e-2 1.098488393697e-1 1.546040668368e-1 5.469698201551e-3 1.261332456312e-2 1.457000767295e-2 1.659125267496e-2 6.429894786071e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.926467582263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.123271160617e0 4.504114006106e-1 1.617917699908e0 1.148864629205e0 1.269320605634e0 2.554704877109e-2 9.694377672058e-2 1.407040275866e-1 5.057377815279e-3 1.258214224462e-2 1.436047624148e-2 1.572606022166e-2 5.761176687805e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.136262446787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.476493298332e0 2.539089923449e-1 1.399817956778e0 1.148609579587e0 1.903686044367e0 2.639122784985e-3 2.436684768293e-2 -1.090500837567e-1 3.645354111406e-3 1.307612198729e-2 9.406908411414e-3 7.484550198451e-3 2.177753959341e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.244233610865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.838003194779e0 6.315411165311e-2 1.636595526566e0 1.281447239517e0 1.714071838456e0 -1.079721544422e-1 -8.075020184053e-2 -1.198315253348e-1 1.435124832929e-3 6.903647822268e-3 4.142547589120e-3 5.515328364242e-3 1.518932902255e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.258258920650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.885977369027e0 3.301836728750e-2 1.623600294956e0 1.295547846839e0 1.746442819215e0 -1.208086948495e-1 -8.708269573148e-2 -1.334769396866e-1 1.032348994346e-3 5.368877064697e-3 2.936346720174e-3 4.610474874859e-3 1.092505938839e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977355197404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214973385340e0 4.032121339381e-1 1.150155925110e0 1.131151520595e0 1.867918973060e0 1.458114000319e-1 7.822175687998e-2 -6.163836680438e-2 4.728045106869e-3 1.709399550544e-2 1.277170548257e-2 9.385224998033e-3 3.569498160261e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975985966371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193683925055e0 4.136544144314e-1 1.663501978585e0 1.125586970500e0 1.357521308898e0 -1.282616874007e-3 8.139632845114e-2 9.324039593337e-2 3.919692491114e-3 1.160827913246e-2 1.279186595519e-2 1.554921899640e-2 4.814204815185e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997485055396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.247004273865e0 3.857477662415e-1 1.210139535058e0 1.110666993717e0 1.857889672480e0 1.338385233672e-1 7.154232501310e-2 -6.550734498607e-2 4.795314997751e-3 1.621049940767e-2 1.267294474120e-2 9.027248685720e-3 3.457302808141e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.061960523746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.399311847946e0 3.091570128827e-1 1.678097498960e0 1.136892812470e0 1.448597316549e0 -2.565900783890e-2 4.517900649532e-2 2.618496365554e-2 3.914863727369e-3 1.013897152348e-2 1.016483241086e-2 1.516843053948e-2 4.811974425184e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969265200743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189426576309e0 4.161747071196e-1 1.682948821270e0 1.119247839971e0 1.330962413089e0 -3.459081714943e-3 8.241298798258e-2 1.020344378859e-1 4.218665205055e-3 1.144527775082e-2 1.328850691288e-2 1.551107754735e-2 5.052971414479e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978119914220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200092829193e0 4.102388276807e-1 1.689780521726e0 1.109685326981e0 1.349004679551e0 -7.298675303115e-3 7.803205622219e-2 1.003313578310e-1 3.985273152541e-3 1.133766234648e-2 1.335041729081e-2 1.495021972342e-2 4.629417824502e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982001831022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214662438285e0 4.017786091777e-1 1.693405014464e0 1.114310013412e0 1.336305494993e0 -9.916188703220e-3 7.676710783730e-2 1.053932500647e-1 4.433590325165e-3 1.109740238900e-2 1.372296308474e-2 1.494144275487e-2 5.100692936990e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966311863774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190998100963e0 4.156318275826e-1 1.687000796301e0 1.114670121558e0 1.315491761776e0 -2.305876953804e-3 8.564153141290e-2 1.096283716209e-1 4.192268097605e-3 1.150890879438e-2 1.343218674189e-2 1.540559632786e-2 5.016269552908e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.085441595483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.375701334050e0 3.084045774883e-1 1.760729941888e0 1.144557986179e0 1.468556328865e0 -6.222488374380e-2 4.835091315804e-2 2.812480934949e-3 2.585559237499e-3 9.426320351875e-3 1.045861864105e-2 1.269999005611e-2 3.382428376330e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.036432494728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.305876103948e0 3.514283236437e-1 1.260733144703e0 1.115176331647e0 1.879947689895e0 9.992782591077e-2 6.165307702759e-2 -8.139966288477e-2 4.739864792173e-3 1.533668330373e-2 1.133244726137e-2 8.544247720602e-3 3.136417760474e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.204402213479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.504131032351e0 2.238716268222e-1 1.661912839962e0 1.204682161989e0 1.805861064553e0 -1.100321279007e-1 2.139484568467e-2 -1.377925126479e-1 2.005755974430e-3 9.705755274984e-3 9.546943517718e-3 7.855066530858e-3 1.259761367572e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972405492452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197630930234e0 4.111018555098e-1 1.674747860829e0 1.116773685300e0 1.339773591070e0 -1.587219616823e-3 8.194139849891e-2 1.028918771536e-1 4.327696022512e-3 1.153787653735e-2 1.319890694287e-2 1.503235685771e-2 5.034677113111e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.511201218719e-2" y3="-3.908867526811e-2" z3="7.789644775295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185442316784e0" y3="6.811849708486e-1" z3="9.904119325678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.163865174371e0" y3="2.120058306003e0" z3="-1.177301872208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155865754378e-2" y3="2.870002897135e0" z3="1.009164062135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537012141799e0" y3="-2.246527643743e-2" z3="1.632720660982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282972259207e0" y3="6.770185615520e-1" z3="-1.002764292101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.301660732039e0" y3="2.153331574493e0" z3="-1.838409386913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529938927363e0" y3="2.839585882005e0" z3="2.945655481160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955814577934e0" y3="-1.332128237910e-2" z3="1.599867707142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733086913033e0" y3="6.994554824281e-1" z3="2.220573376426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711852569939e0" y3="2.112812714982e0" z3="2.188921233919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929325514800e0" y3="2.857326821061e0" z3="-6.815964769217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394208234523e0" y3="-2.946393831812e-2" z3="1.009882209903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.190805423622e0" y3="6.588132629255e-1" z3="8.010890624426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.226349339768e0" y3="2.108484586850e0" z3="-1.120958572030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437040548415e0" y3="2.846502108776e0" z3="1.532925332365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.891112605366e0" y3="-1.225125781419e-2" z3="1.575048047281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669946476014e0" y3="7.359003629168e-1" z3="-2.037811338988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626770195625e0" y3="2.144818064734e0" z3="2.485922843580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848038502862e0" y3="2.858630693417e0" z3="3.538042162025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229460214512e1" y3="-6.478749429702e-3" z3="1.676645375907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107637473711e1" y3="6.963628267507e-1" z3="2.652822134609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107275544393e1" y3="2.138883960001e0" z3="3.381677082535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226823130528e1" y3="2.863791932273e0" z3="2.574254477317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471453329056e1" y3="5.043398634469e-3" z3="4.239845423371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351089687081e1" y3="6.928752708210e-1" z3="1.021250202247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350418569915e1" y3="2.141401985878e0" z3="-9.861287360242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476735464258e1" y3="2.887864588219e0" z3="7.547332020829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724664928699e1" y3="1.374433009020e-2" z3="-1.997682946392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595302899959e1" y3="7.694597475383e-1" z3="-1.647761308026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599092127960e1" y3="2.180474233129e0" z3="1.982425531386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719638886636e1" y3="2.856489476209e0" z3="2.664959306744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968309754506e1" y3="1.449409687517e-2" z3="1.274798717475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846703861226e1" y3="7.420507778377e-1" z3="1.236373434899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842389412437e1" y3="2.115805301176e0" z3="1.964726649019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964295972011e1" y3="2.863028558614e0" z3="-5.166192111428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.253206202748e-2" y3="4.243754901334e0" z3="1.400839683198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208711917987e0" y3="4.974875420701e0" z3="1.761895167664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206968953698e0" y3="6.400090842905e0" z3="2.570497510719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.805521673754e-2" y3="7.092153141674e0" z3="2.399000919801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504457437817e0" y3="4.255948973715e0" z3="2.729073215005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273913963800e0" y3="4.975762110238e0" z3="1.800128625734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267655777529e0" y3="6.367655527862e0" z3="1.835887648688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483407969037e0" y3="7.089674826673e0" z3="2.187407320137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955214675808e0" y3="4.286331889617e0" z3="2.035680349212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733678059850e0" y3="4.963153668568e0" z3="3.200542455626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730067249888e0" y3="6.383948937561e0" z3="3.123317913774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930267022583e0" y3="7.068434473311e0" z3="2.049145668248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409545938640e0" y3="4.251522976876e0" z3="1.669753140968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170901349251e0" y3="4.966907836802e0" z3="2.133088323290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169194675264e0" y3="6.388646907805e0" z3="2.301780432102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383776537365e0" y3="7.069621858147e0" z3="1.362800126645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838093036776e0" y3="4.266397569136e0" z3="2.699896453902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616502208262e0" y3="4.969332855799e0" z3="2.060218356837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601237438088e0" y3="6.382921378258e0" z3="1.800515950632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835675176906e0" y3="7.078246021521e0" z3="1.508219904033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229015963499e1" y3="4.272355002157e0" z3="2.795137972822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106206628398e1" y3="4.978424625350e0" z3="2.769781871312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104504503627e1" y3="6.405907904838e0" z3="2.428101673470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228987849088e1" y3="7.118525181166e0" z3="2.901333118964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476210802120e1" y3="4.315061608926e0" z3="2.070356130257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354191813937e1" y3="4.998869622098e0" z3="2.352936775835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353413176716e1" y3="6.401912408964e0" z3="2.863261368738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476677321928e1" y3="7.101486018649e0" z3="2.717630182381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722200297873e1" y3="4.287138770015e0" z3="1.863213190801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598726623430e1" y3="4.992448922087e0" z3="1.582198924509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597258777170e1" y3="6.385052318868e0" z3="1.431358585148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716605747660e1" y3="7.150898124446e0" z3="-1.292858229922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968105179756e1" y3="4.301187849656e0" z3="1.501585872632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843774807068e1" y3="4.963420352945e0" z3="1.352263458391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848113861919e1" y3="6.388426865301e0" z3="-1.609814889213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970761848509e1" y3="7.113613728045e0" z3="1.823578822308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.631461772434e-3" y3="8.492596248946e0" z3="1.466610638814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211317301148e0" y3="9.216406150120e0" z3="2.397792280795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231902012046e0" y3="1.064722754433e1" z3="2.043799053153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.483747551555e-2" y3="1.137225886423e1" z3="1.317476812354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422552524062e0" y3="8.462867275923e0" z3="1.474027925729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219936148643e0" y3="9.183371110870e0" z3="-1.968522278538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251148860587e0" y3="1.067082949013e1" z3="-1.118951248195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513080806753e0" y3="1.137545062945e1" z3="1.880771154028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852471105892e0" y3="8.482228883047e0" z3="-1.686907409329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631652190723e0" y3="9.237052496502e0" z3="3.767948132067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705068864052e0" y3="1.066794558907e1" z3="2.504992769685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920623497464e0" y3="1.136045188775e1" z3="2.256786908885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376255243060e0" y3="8.504638754527e0" z3="-1.629090073730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.082309945313e0" y3="9.261684103439e0" z3="-2.850414416006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135555058528e0" y3="1.066157870192e1" z3="1.101932719442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.349333065706e0" y3="1.133602998128e1" z3="1.982290084636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.798097798142e0" y3="8.509818168333e0" z3="-7.444935098822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588107987223e0" y3="9.252872430553e0" z3="1.496537511864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595222574111e0" y3="1.062563931512e1" z3="2.086911586626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835995760406e0" y3="1.134470500549e1" z3="2.101054941133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228896359833e1" y3="8.489504635860e0" z3="1.442749149284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110411108659e1" y3="9.252672696613e0" z3="-1.417824208808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107846975424e1" y3="1.067817152689e1" z3="1.119521979451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226952651345e1" y3="1.137419198694e1" z3="8.952962669519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477353144353e1" y3="8.517359510646e0" z3="2.550037390332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353238551360e1" y3="9.179891818735e0" z3="-5.958280611674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352308482666e1" y3="1.068228551260e1" z3="-1.589285909209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477094492065e1" y3="1.138387347117e1" z3="1.094092859575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720566893742e1" y3="8.566850821242e0" z3="2.118268047567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597185791031e1" y3="9.245397153135e0" z3="2.878695231691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597893440042e1" y3="1.067406609356e1" z3="2.317374321515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721040552642e1" y3="1.138510150004e1" z3="1.571479841511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967805304845e1" y3="8.514970659835e0" z3="2.382396747474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843358702749e1" y3="9.236894037570e0" z3="2.374945711705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842580795735e1" y3="1.066488950270e1" z3="2.017754953545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966506306667e1" y3="1.136069452225e1" z3="1.709998249486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.570322151429e-3" y3="1.276434734504e1" z3="1.065469349540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221862497154e0" y3="1.348138408368e1" z3="2.076288152776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208813747558e0" y3="1.488673528761e1" z3="1.589011405761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.281024476383e-4" y3="1.561773176593e1" z3="-2.309805735016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505645373982e0" y3="1.277682700979e1" z3="2.019079940930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270277678587e0" y3="1.348132031459e1" z3="-3.223173079483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.315461519649e0" y3="1.489669608459e1" z3="-1.947885420572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491058391616e0" y3="1.563258418039e1" z3="2.579951802433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921578058120e0" y3="1.277442660224e1" z3="2.256696934475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711480922211e0" y3="1.349138998799e1" z3="2.374172999166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694600797588e0" y3="1.492028867792e1" z3="2.876132203552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926298226096e0" y3="1.559936051540e1" z3="2.807438948418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376049007348e0" y3="1.276361103380e1" z3="2.527151700182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150119419196e0" y3="1.347397559409e1" z3="2.451215150723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162634417217e0" y3="1.488482416000e1" z3="2.722567175406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396196314722e0" y3="1.555637705893e1" z3="2.340034936475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835880372815e0" y3="1.273324727034e1" z3="2.069703336238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602896282776e0" y3="1.345030550089e1" z3="2.576727632730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599445896100e0" y3="1.485615149650e1" z3="2.407019780886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832571886068e0" y3="1.556438591792e1" z3="1.124067784665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228157997473e1" y3="1.277929047965e1" z3="1.487811886616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104670571222e1" y3="1.344898650131e1" z3="1.286665296869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107154625689e1" y3="1.486137244828e1" z3="1.222651571933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229313355013e1" y3="1.555408650074e1" z3="2.429727569416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475020241501e1" y3="1.279513761761e1" z3="1.565454885327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352022048848e1" y3="1.347923307071e1" z3="1.982702604307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351991242015e1" y3="1.489245608022e1" z3="2.528048064695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476027121731e1" y3="1.562094339405e1" z3="2.433581694569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722486273315e1" y3="1.281262654148e1" z3="2.348848172325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599375681361e1" y3="1.352482714209e1" z3="8.132633609282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598979314405e1" y3="1.493603422177e1" z3="2.336238367512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721777613189e1" y3="1.563475611284e1" z3="2.551995787164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965596110558e1" y3="1.278082568319e1" z3="1.777153662539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845681756582e1" y3="1.350557531033e1" z3="1.692471841365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846005726348e1" y3="1.491438187857e1" z3="2.533271553335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968960666168e1" y3="1.560440576945e1" z3="2.327730126339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121669487287e-2" y3="1.707950535206e1" z3="-1.670447921622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227826154333e0" y3="1.775120727580e1" z3="1.016233804698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228273633078e0" y3="1.914638853608e1" z3="9.831074673198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.393184142643e-2" y3="1.983858597891e1" z3="7.292579916979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479219325617e0" y3="1.703219538584e1" z3="1.786093633861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269086793562e0" y3="1.775786734343e1" z3="3.298608557764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269521571964e0" y3="1.913068910734e1" z3="6.935017347530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516885778350e0" y3="1.983851111209e1" z3="1.282425991241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902874529090e0" y3="1.699898107863e1" z3="2.118594426979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715795947587e0" y3="1.772859247405e1" z3="1.640048383847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.742765932197e0" y3="1.914045236027e1" z3="7.737190578595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965498111226e0" y3="1.984743660084e1" z3="6.266485733062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418626234415e0" y3="1.695086262493e1" z3="-1.807175565648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.073735203642e0" y3="1.772427532960e1" z3="-1.976490913872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171163943493e0" y3="1.913930213185e1" z3="-5.500660202558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395781498488e0" y3="1.982436466770e1" z3="-7.876749667196e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845881888357e0" y3="1.702128098220e1" z3="7.426796730078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634586123733e0" y3="1.772601522557e1" z3="1.810063662308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639313266778e0" y3="1.912073498382e1" z3="2.869101570442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867454170538e0" y3="1.984168842947e1" z3="7.387903098054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223791162589e1" y3="1.693906095937e1" z3="-1.439955632165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104709471542e1" y3="1.772012230367e1" z3="1.528462329954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108604150098e1" y3="1.912496368344e1" z3="3.356433348650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231433555015e1" y3="1.984671109639e1" z3="3.813182137221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478829111001e1" y3="1.702742443247e1" z3="1.613170827522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357124707744e1" y3="1.772301158222e1" z3="-2.316313882989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353867771739e1" y3="1.916451811862e1" z3="-5.169533274471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474251563383e1" y3="1.986481740587e1" z3="3.614171369352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721877757716e1" y3="1.704273563895e1" z3="2.038387293375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598812654228e1" y3="1.774904800665e1" z3="1.543011307532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599148285232e1" y3="1.916533569787e1" z3="4.361770746603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720294826498e1" y3="1.983709241068e1" z3="-1.060508925235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968547897749e1" y3="1.704296630098e1" z3="1.804467593037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845186408225e1" y3="1.775789555161e1" z3="1.716797754173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844373577708e1" y3="1.916768933988e1" z3="7.982636061478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967292054863e1" y3="1.986245108488e1" z3="9.757388807783e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.583085133939e-2" y3="1.635466042801e1" z3="-1.492437301909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.703025382716e0" y3="1.716711072999e1" z3="-1.354552938319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297670934257e1" y3="1.718961891334e1" z3="-1.384097123630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.526463384823e0" y3="1.427848919900e1" z3="-1.510051610483e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.026512758585e1" y3="1.452305716329e1" z3="-1.534038536088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.684663987823e1" y3="1.392586475836e1" z3="-1.633913650603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.245061391422e0" y3="9.972353501632e0" z3="-1.410977869671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.807360375787e0" y3="8.873692495838e0" z3="-1.443641794498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350989712620e1" y3="9.875927365167e0" z3="-1.357979508215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.999676166537e0" y3="8.834813192516e0" z3="-1.348348565910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042716712593e1" y3="8.886845153737e0" z3="-1.348276457464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784031559301e1" y3="6.811614620498e0" z3="-1.369659085366e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855732418251e0" y3="2.507593380169e0" z3="-1.350460795624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.534440204360e0" y3="2.475004395039e0" z3="-1.343665654311e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401152384356e1" y3="2.501995421049e0" z3="-1.362832965231e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304474549361e0" y3="1.468455644479e0" z3="-1.322858852604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.864700503048e0" y3="1.024262408250e0" z3="-1.557039953314e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660637863198e1" y3="4.809073143616e-1" z3="-1.376788509796e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0251,-.0391,.0779;-1.1854,.6812,.099;-1.1639,2.1201,-.1177;.0616,2.87,.1009;2.537,-.0225,.1633;1.283,.677,-.1003;1.3017,2.1533,-.0184;2.5299,2.8396,.2946;4.9558,-.0133,.16;3.7331,.6995,.2221;3.7119,2.1128,.2189;4.9293,2.8573,-.0682;7.3942,-.0295,.0101;6.1908,.6588,.0801;6.2263,2.1085,-.1121;7.437,2.8465,.1533;9.8911,-.0123,.1575;8.6699,.7359,-.2038;8.6268,2.1448,.2486;9.848,2.8586,.3538;12.2946,-.0065,.1677;11.0764,.6964,.2653;11.0728,2.1389,.3382;12.2682,2.8638,.2574;14.7145,.005,.0424;13.5109,.6929,.1021;13.5042,2.1414,-.0986;14.7674,2.8879,.0755;17.2466,.0137,-.1998;15.953,.7695,-.1648;15.9909,2.1805,.1982;17.1964,2.8565,.2665;19.6831,.0145,.1275;18.467,.7421,.1236;18.4239,2.1158,.1965;19.643,2.863,-.0517;.0325,4.2438,.1401;-1.2087,4.9749,.1762;-1.207,6.4001,.257;.0281,7.0922,.2399;2.5045,4.2559,.2729;1.2739,4.9758,.18;1.2677,6.3677,.1836;2.4834,7.0897,.2187;4.9552,4.2863,.2036;3.7337,4.9632,.3201;3.7301,6.3839,.3123;4.9303,7.0684,.2049;7.4095,4.2515,.167;6.1709,4.9669,.2133;6.1692,6.3886,.2302;7.3838,7.0696,.1363;9.8381,4.2664,.27;8.6165,4.9693,.206;8.6012,6.3829,.1801;9.8357,7.0782,.1508;12.2902,4.2724,.2795;11.0621,4.9784,.277;11.045,6.4059,.2428;12.2899,7.1185,.2901;14.7621,4.3151,.207;13.5419,4.9989,.2353;13.5341,6.4019,.2863;14.7668,7.1015,.2718;17.222,4.2871,.1863;15.9873,4.9924,.1582;15.9726,6.3851,.1431;17.1661,7.1509,-.1293;19.6811,4.3012,.1502;18.4377,4.9634,.1352;18.4811,6.3884,-.161;19.7076,7.1136,.1824;-.0026,8.4926,.1467;-1.2113,9.2164,.2398;-1.2319,10.6472,.2044;-.0148,11.3723,.1317;2.4226,8.4629,.1474;1.2199,9.1834,-.1969;1.2511,10.6708,-.1119;2.5131,11.3755,.1881;4.8525,8.4822,-.1687;3.6317,9.2371,.0377;3.7051,10.6679,.2505;4.9206,11.3605,.2257;7.3763,8.5046,-.1629;6.0823,9.2617,-.285;6.1356,10.6616,.1102;7.3493,11.336,.1982;9.7981,8.5098,-.0744;8.5881,9.2529,.1497;8.5952,10.6256,.2087;9.836,11.3447,.2101;12.289,8.4895,.1443;11.1041,9.2527,-.1418;11.0785,10.6782,.112;12.2695,11.3742,.0895;14.7735,8.5174,.255;13.5324,9.1799,-.0596;13.5231,10.6823,-.1589;14.7709,11.3839,.1094;17.2057,8.5669,.2118;15.9719,9.2454,.2879;15.9789,10.6741,.2317;17.2104,11.3851,.1571;19.6781,8.515,.2382;18.4336,9.2369,.2375;18.4258,10.6649,.2018;19.6651,11.3607,.171;-.0016,12.7643,.1065;-1.2219,13.4814,.2076;-1.2088,14.8867,.1589;-.0002,15.6177,-.231;2.5056,12.7768,.2019;1.2703,13.4813,-.0322;1.3155,14.8967,-.1948;2.4911,15.6326,.258;4.9216,12.7744,.2257;3.7115,13.4914,.2374;3.6946,14.9203,.2876;4.9263,15.5994,.2807;7.376,12.7636,.2527;6.1501,13.474,.2451;6.1626,14.8848,.2723;7.3962,15.5564,.234;9.8359,12.7332,.207;8.6029,13.4503,.2577;8.5994,14.8562,.2407;9.8326,15.5644,.0112;12.2816,12.7793,.1488;11.0467,13.449,.1287;11.0715,14.8614,.1223;12.2931,15.5541,.243;14.7502,12.7951,.1565;13.5202,13.4792,.1983;13.5199,14.8925,.2528;14.7603,15.6209,.2434;17.2249,12.8126,.0235;15.9938,13.5248,.0813;15.9898,14.936,.2336;17.2178,15.6348,.2552;19.656,12.7808,.1777;18.4568,13.5056,.1692;18.4601,14.9144,.2533;19.6896,15.6044,.2328;.0112,17.0795,-.167;-1.2278,17.7512,.1016;-1.2283,19.1464,.0983;.0239,19.8386,.0729;2.4792,17.0322,.1786;1.2691,17.7579,.033;1.2695,19.1307,.0694;2.5169,19.8385,.1282;4.9029,16.999,.2119;3.7158,17.7286,.164;3.7428,19.1405,.0774;4.9655,19.8474,.0627;7.4186,16.9509,-.1807;6.0737,17.7243,-.1976;6.1712,19.1393,-.055;7.3958,19.8244,-.0079;9.8459,17.0213,.0743;8.6346,17.726,.0181;8.6393,19.1207,.0287;9.8675,19.8417,.0739;12.2379,16.9391,-.144;11.0471,17.7201,.0153;11.086,19.125,.0336;12.3143,19.8467,.0381;14.7883,17.0274,.1613;13.5712,17.723,-.2316;13.5387,19.1645,-.0517;14.7425,19.8648,.0361;17.2188,17.0427,.2038;15.9881,17.749,.1543;15.9915,19.1653,.0436;17.2029,19.8371,-.0106;19.6855,17.043,.1804;18.4519,17.7579,.1717;18.4437,19.1677,.0798;19.6729,19.8625,.0976;-.0958,16.3547,-1.4924;6.703,17.1671,-1.3546;12.9767,17.1896,-1.3841;1.5265,14.2785,-1.5101;10.2651,14.5231,-1.534;16.8466,13.9259,-1.6339;1.2451,9.9724,-1.411;6.8074,8.8737,-1.4436;13.5099,9.8759,-1.358;3.9997,8.8348,-1.3483;10.4272,8.8868,-1.3483;17.8403,6.8116,-1.3697;-1.8557,2.5076,-1.3505;5.5344,2.475,-1.3437;14.0115,2.502,-1.3628;1.3045,1.4685,-1.3229;8.8647,1.0243,-1.557;16.6064,.4809,-1.3768;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="50">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.511201218719e-2" y3="-3.908867526811e-2" z3="7.789644775295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185442316784e0" y3="6.811849708486e-1" z3="9.904119325678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.163865174371e0" y3="2.120058306003e0" z3="-1.177301872208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155865754378e-2" y3="2.870002897135e0" z3="1.009164062135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.537012141799e0" y3="-2.246527643743e-2" z3="1.632720660982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282972259207e0" y3="6.770185615520e-1" z3="-1.002764292101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.301660732039e0" y3="2.153331574493e0" z3="-1.838409386913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529938927363e0" y3="2.839585882005e0" z3="2.945655481160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955814577934e0" y3="-1.332128237910e-2" z3="1.599867707142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733086913033e0" y3="6.994554824281e-1" z3="2.220573376426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711852569939e0" y3="2.112812714982e0" z3="2.188921233919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929325514800e0" y3="2.857326821061e0" z3="-6.815964769217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394208234523e0" y3="-2.946393831812e-2" z3="1.009882209903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.190805423622e0" y3="6.588132629255e-1" z3="8.010890624426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.226349339768e0" y3="2.108484586850e0" z3="-1.120958572030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437040548415e0" y3="2.846502108776e0" z3="1.532925332365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.891112605366e0" y3="-1.225125781419e-2" z3="1.575048047281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.669946476014e0" y3="7.359003629168e-1" z3="-2.037811338988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626770195625e0" y3="2.144818064734e0" z3="2.485922843580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848038502862e0" y3="2.858630693417e0" z3="3.538042162025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229460214512e1" y3="-6.478749429702e-3" z3="1.676645375907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107637473711e1" y3="6.963628267507e-1" z3="2.652822134609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107275544393e1" y3="2.138883960001e0" z3="3.381677082535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226823130528e1" y3="2.863791932273e0" z3="2.574254477317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471453329056e1" y3="5.043398634469e-3" z3="4.239845423371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351089687081e1" y3="6.928752708210e-1" z3="1.021250202247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350418569915e1" y3="2.141401985878e0" z3="-9.861287360242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476735464258e1" y3="2.887864588219e0" z3="7.547332020829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724664928699e1" y3="1.374433009020e-2" z3="-1.997682946392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595302899959e1" y3="7.694597475383e-1" z3="-1.647761308026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599092127960e1" y3="2.180474233129e0" z3="1.982425531386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719638886636e1" y3="2.856489476209e0" z3="2.664959306744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968309754506e1" y3="1.449409687517e-2" z3="1.274798717475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846703861226e1" y3="7.420507778377e-1" z3="1.236373434899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842389412437e1" y3="2.115805301176e0" z3="1.964726649019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964295972011e1" y3="2.863028558614e0" z3="-5.166192111428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.253206202748e-2" y3="4.243754901334e0" z3="1.400839683198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208711917987e0" y3="4.974875420701e0" z3="1.761895167664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206968953698e0" y3="6.400090842905e0" z3="2.570497510719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.805521673754e-2" y3="7.092153141674e0" z3="2.399000919801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504457437817e0" y3="4.255948973715e0" z3="2.729073215005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273913963800e0" y3="4.975762110238e0" z3="1.800128625734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267655777529e0" y3="6.367655527862e0" z3="1.835887648688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483407969037e0" y3="7.089674826673e0" z3="2.187407320137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955214675808e0" y3="4.286331889617e0" z3="2.035680349212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733678059850e0" y3="4.963153668568e0" z3="3.200542455626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730067249888e0" y3="6.383948937561e0" z3="3.123317913774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930267022583e0" y3="7.068434473311e0" z3="2.049145668248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409545938640e0" y3="4.251522976876e0" z3="1.669753140968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170901349251e0" y3="4.966907836802e0" z3="2.133088323290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169194675264e0" y3="6.388646907805e0" z3="2.301780432102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383776537365e0" y3="7.069621858147e0" z3="1.362800126645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838093036776e0" y3="4.266397569136e0" z3="2.699896453902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616502208262e0" y3="4.969332855799e0" z3="2.060218356837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601237438088e0" y3="6.382921378258e0" z3="1.800515950632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835675176906e0" y3="7.078246021521e0" z3="1.508219904033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229015963499e1" y3="4.272355002157e0" z3="2.795137972822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106206628398e1" y3="4.978424625350e0" z3="2.769781871312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104504503627e1" y3="6.405907904838e0" z3="2.428101673470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228987849088e1" y3="7.118525181166e0" z3="2.901333118964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476210802120e1" y3="4.315061608926e0" z3="2.070356130257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354191813937e1" y3="4.998869622098e0" z3="2.352936775835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353413176716e1" y3="6.401912408964e0" z3="2.863261368738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476677321928e1" y3="7.101486018649e0" z3="2.717630182381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722200297873e1" y3="4.287138770015e0" z3="1.863213190801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598726623430e1" y3="4.992448922087e0" z3="1.582198924509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597258777170e1" y3="6.385052318868e0" z3="1.431358585148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716605747660e1" y3="7.150898124446e0" z3="-1.292858229922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968105179756e1" y3="4.301187849656e0" z3="1.501585872632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843774807068e1" y3="4.963420352945e0" z3="1.352263458391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848113861919e1" y3="6.388426865301e0" z3="-1.609814889213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970761848509e1" y3="7.113613728045e0" z3="1.823578822308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.631461772434e-3" y3="8.492596248946e0" z3="1.466610638814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211317301148e0" y3="9.216406150120e0" z3="2.397792280795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231902012046e0" y3="1.064722754433e1" z3="2.043799053153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.483747551555e-2" y3="1.137225886423e1" z3="1.317476812354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422552524062e0" y3="8.462867275923e0" z3="1.474027925729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219936148643e0" y3="9.183371110870e0" z3="-1.968522278538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251148860587e0" y3="1.067082949013e1" z3="-1.118951248195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513080806753e0" y3="1.137545062945e1" z3="1.880771154028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852471105892e0" y3="8.482228883047e0" z3="-1.686907409329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631652190723e0" y3="9.237052496502e0" z3="3.767948132067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705068864052e0" y3="1.066794558907e1" z3="2.504992769685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920623497464e0" y3="1.136045188775e1" z3="2.256786908885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376255243060e0" y3="8.504638754527e0" z3="-1.629090073730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.082309945313e0" y3="9.261684103439e0" z3="-2.850414416006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135555058528e0" y3="1.066157870192e1" z3="1.101932719442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.349333065706e0" y3="1.133602998128e1" z3="1.982290084636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.798097798142e0" y3="8.509818168333e0" z3="-7.444935098822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588107987223e0" y3="9.252872430553e0" z3="1.496537511864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595222574111e0" y3="1.062563931512e1" z3="2.086911586626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835995760406e0" y3="1.134470500549e1" z3="2.101054941133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228896359833e1" y3="8.489504635860e0" z3="1.442749149284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110411108659e1" y3="9.252672696613e0" z3="-1.417824208808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107846975424e1" y3="1.067817152689e1" z3="1.119521979451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226952651345e1" y3="1.137419198694e1" z3="8.952962669519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477353144353e1" y3="8.517359510646e0" z3="2.550037390332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353238551360e1" y3="9.179891818735e0" z3="-5.958280611674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352308482666e1" y3="1.068228551260e1" z3="-1.589285909209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477094492065e1" y3="1.138387347117e1" z3="1.094092859575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720566893742e1" y3="8.566850821242e0" z3="2.118268047567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597185791031e1" y3="9.245397153135e0" z3="2.878695231691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597893440042e1" y3="1.067406609356e1" z3="2.317374321515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721040552642e1" y3="1.138510150004e1" z3="1.571479841511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967805304845e1" y3="8.514970659835e0" z3="2.382396747474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843358702749e1" y3="9.236894037570e0" z3="2.374945711705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842580795735e1" y3="1.066488950270e1" z3="2.017754953545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966506306667e1" y3="1.136069452225e1" z3="1.709998249486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.570322151429e-3" y3="1.276434734504e1" z3="1.065469349540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221862497154e0" y3="1.348138408368e1" z3="2.076288152776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208813747558e0" y3="1.488673528761e1" z3="1.589011405761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.281024476383e-4" y3="1.561773176593e1" z3="-2.309805735016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505645373982e0" y3="1.277682700979e1" z3="2.019079940930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270277678587e0" y3="1.348132031459e1" z3="-3.223173079483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.315461519649e0" y3="1.489669608459e1" z3="-1.947885420572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491058391616e0" y3="1.563258418039e1" z3="2.579951802433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921578058120e0" y3="1.277442660224e1" z3="2.256696934475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711480922211e0" y3="1.349138998799e1" z3="2.374172999166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694600797588e0" y3="1.492028867792e1" z3="2.876132203552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926298226096e0" y3="1.559936051540e1" z3="2.807438948418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376049007348e0" y3="1.276361103380e1" z3="2.527151700182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150119419196e0" y3="1.347397559409e1" z3="2.451215150723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162634417217e0" y3="1.488482416000e1" z3="2.722567175406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396196314722e0" y3="1.555637705893e1" z3="2.340034936475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835880372815e0" y3="1.273324727034e1" z3="2.069703336238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602896282776e0" y3="1.345030550089e1" z3="2.576727632730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599445896100e0" y3="1.485615149650e1" z3="2.407019780886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832571886068e0" y3="1.556438591792e1" z3="1.124067784665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228157997473e1" y3="1.277929047965e1" z3="1.487811886616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104670571222e1" y3="1.344898650131e1" z3="1.286665296869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107154625689e1" y3="1.486137244828e1" z3="1.222651571933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229313355013e1" y3="1.555408650074e1" z3="2.429727569416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475020241501e1" y3="1.279513761761e1" z3="1.565454885327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352022048848e1" y3="1.347923307071e1" z3="1.982702604307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351991242015e1" y3="1.489245608022e1" z3="2.528048064695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476027121731e1" y3="1.562094339405e1" z3="2.433581694569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722486273315e1" y3="1.281262654148e1" z3="2.348848172325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599375681361e1" y3="1.352482714209e1" z3="8.132633609282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598979314405e1" y3="1.493603422177e1" z3="2.336238367512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721777613189e1" y3="1.563475611284e1" z3="2.551995787164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965596110558e1" y3="1.278082568319e1" z3="1.777153662539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845681756582e1" y3="1.350557531033e1" z3="1.692471841365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846005726348e1" y3="1.491438187857e1" z3="2.533271553335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968960666168e1" y3="1.560440576945e1" z3="2.327730126339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121669487287e-2" y3="1.707950535206e1" z3="-1.670447921622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227826154333e0" y3="1.775120727580e1" z3="1.016233804698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228273633078e0" y3="1.914638853608e1" z3="9.831074673198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.393184142643e-2" y3="1.983858597891e1" z3="7.292579916979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479219325617e0" y3="1.703219538584e1" z3="1.786093633861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269086793562e0" y3="1.775786734343e1" z3="3.298608557764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269521571964e0" y3="1.913068910734e1" z3="6.935017347530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516885778350e0" y3="1.983851111209e1" z3="1.282425991241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902874529090e0" y3="1.699898107863e1" z3="2.118594426979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715795947587e0" y3="1.772859247405e1" z3="1.640048383847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.742765932197e0" y3="1.914045236027e1" z3="7.737190578595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965498111226e0" y3="1.984743660084e1" z3="6.266485733062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418626234415e0" y3="1.695086262493e1" z3="-1.807175565648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.073735203642e0" y3="1.772427532960e1" z3="-1.976490913872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171163943493e0" y3="1.913930213185e1" z3="-5.500660202558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395781498488e0" y3="1.982436466770e1" z3="-7.876749667196e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845881888357e0" y3="1.702128098220e1" z3="7.426796730078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634586123733e0" y3="1.772601522557e1" z3="1.810063662308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639313266778e0" y3="1.912073498382e1" z3="2.869101570442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867454170538e0" y3="1.984168842947e1" z3="7.387903098054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223791162589e1" y3="1.693906095937e1" z3="-1.439955632165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104709471542e1" y3="1.772012230367e1" z3="1.528462329954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108604150098e1" y3="1.912496368344e1" z3="3.356433348650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231433555015e1" y3="1.984671109639e1" z3="3.813182137221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478829111001e1" y3="1.702742443247e1" z3="1.613170827522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357124707744e1" y3="1.772301158222e1" z3="-2.316313882989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353867771739e1" y3="1.916451811862e1" z3="-5.169533274471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474251563383e1" y3="1.986481740587e1" z3="3.614171369352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721877757716e1" y3="1.704273563895e1" z3="2.038387293375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598812654228e1" y3="1.774904800665e1" z3="1.543011307532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599148285232e1" y3="1.916533569787e1" z3="4.361770746603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720294826498e1" y3="1.983709241068e1" z3="-1.060508925235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968547897749e1" y3="1.704296630098e1" z3="1.804467593037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845186408225e1" y3="1.775789555161e1" z3="1.716797754173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844373577708e1" y3="1.916768933988e1" z3="7.982636061478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967292054863e1" y3="1.986245108488e1" z3="9.757388807783e-2"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.583085133939e-2" y3="1.635466042801e1" z3="-1.492437301909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.703025382716e0" y3="1.716711072999e1" z3="-1.354552938319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297670934257e1" y3="1.718961891334e1" z3="-1.384097123630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.526463384823e0" y3="1.427848919900e1" z3="-1.510051610483e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.026512758585e1" y3="1.452305716329e1" z3="-1.534038536088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.684663987823e1" y3="1.392586475836e1" z3="-1.633913650603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.245061391422e0" y3="9.972353501632e0" z3="-1.410977869671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.807360375787e0" y3="8.873692495838e0" z3="-1.443641794498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350989712620e1" y3="9.875927365167e0" z3="-1.357979508215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="3.999676166537e0" y3="8.834813192516e0" z3="-1.348348565910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042716712593e1" y3="8.886845153737e0" z3="-1.348276457464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784031559301e1" y3="6.811614620498e0" z3="-1.369659085366e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855732418251e0" y3="2.507593380169e0" z3="-1.350460795624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.534440204360e0" y3="2.475004395039e0" z3="-1.343665654311e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401152384356e1" y3="2.501995421049e0" z3="-1.362832965231e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304474549361e0" y3="1.468455644479e0" z3="-1.322858852604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.864700503048e0" y3="1.024262408250e0" z3="-1.557039953314e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660637863198e1" y3="4.809073143616e-1" z3="-1.376788509796e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0251,-.0391,.0779;-1.1854,.6812,.099;-1.1639,2.1201,-.1177;.0616,2.87,.1009;2.537,-.0225,.1633;1.283,.677,-.1003;1.3017,2.1533,-.0184;2.5299,2.8396,.2946;4.9558,-.0133,.16;3.7331,.6995,.2221;3.7119,2.1128,.2189;4.9293,2.8573,-.0682;7.3942,-.0295,.0101;6.1908,.6588,.0801;6.2263,2.1085,-.1121;7.437,2.8465,.1533;9.8911,-.0123,.1575;8.6699,.7359,-.2038;8.6268,2.1448,.2486;9.848,2.8586,.3538;12.2946,-.0065,.1677;11.0764,.6964,.2653;11.0728,2.1389,.3382;12.2682,2.8638,.2574;14.7145,.005,.0424;13.5109,.6929,.1021;13.5042,2.1414,-.0986;14.7674,2.8879,.0755;17.2466,.0137,-.1998;15.953,.7695,-.1648;15.9909,2.1805,.1982;17.1964,2.8565,.2665;19.6831,.0145,.1275;18.467,.7421,.1236;18.4239,2.1158,.1965;19.643,2.863,-.0517;.0325,4.2438,.1401;-1.2087,4.9749,.1762;-1.207,6.4001,.257;.0281,7.0922,.2399;2.5045,4.2559,.2729;1.2739,4.9758,.18;1.2677,6.3677,.1836;2.4834,7.0897,.2187;4.9552,4.2863,.2036;3.7337,4.9632,.3201;3.7301,6.3839,.3123;4.9303,7.0684,.2049;7.4095,4.2515,.167;6.1709,4.9669,.2133;6.1692,6.3886,.2302;7.3838,7.0696,.1363;9.8381,4.2664,.27;8.6165,4.9693,.206;8.6012,6.3829,.1801;9.8357,7.0782,.1508;12.2902,4.2724,.2795;11.0621,4.9784,.277;11.045,6.4059,.2428;12.2899,7.1185,.2901;14.7621,4.3151,.207;13.5419,4.9989,.2353;13.5341,6.4019,.2863;14.7668,7.1015,.2718;17.222,4.2871,.1863;15.9873,4.9924,.1582;15.9726,6.3851,.1431;17.1661,7.1509,-.1293;19.6811,4.3012,.1502;18.4377,4.9634,.1352;18.4811,6.3884,-.161;19.7076,7.1136,.1824;-.0026,8.4926,.1467;-1.2113,9.2164,.2398;-1.2319,10.6472,.2044;-.0148,11.3723,.1317;2.4226,8.4629,.1474;1.2199,9.1834,-.1969;1.2511,10.6708,-.1119;2.5131,11.3755,.1881;4.8525,8.4822,-.1687;3.6317,9.2371,.0377;3.7051,10.6679,.2505;4.9206,11.3605,.2257;7.3763,8.5046,-.1629;6.0823,9.2617,-.285;6.1356,10.6616,.1102;7.3493,11.336,.1982;9.7981,8.5098,-.0744;8.5881,9.2529,.1497;8.5952,10.6256,.2087;9.836,11.3447,.2101;12.289,8.4895,.1443;11.1041,9.2527,-.1418;11.0785,10.6782,.112;12.2695,11.3742,.0895;14.7735,8.5174,.255;13.5324,9.1799,-.0596;13.5231,10.6823,-.1589;14.7709,11.3839,.1094;17.2057,8.5669,.2118;15.9719,9.2454,.2879;15.9789,10.6741,.2317;17.2104,11.3851,.1571;19.6781,8.515,.2382;18.4336,9.2369,.2375;18.4258,10.6649,.2018;19.6651,11.3607,.171;-.0016,12.7643,.1065;-1.2219,13.4814,.2076;-1.2088,14.8867,.1589;-.0002,15.6177,-.231;2.5056,12.7768,.2019;1.2703,13.4813,-.0322;1.3155,14.8967,-.1948;2.4911,15.6326,.258;4.9216,12.7744,.2257;3.7115,13.4914,.2374;3.6946,14.9203,.2876;4.9263,15.5994,.2807;7.376,12.7636,.2527;6.1501,13.474,.2451;6.1626,14.8848,.2723;7.3962,15.5564,.234;9.8359,12.7332,.207;8.6029,13.4503,.2577;8.5994,14.8562,.2407;9.8326,15.5644,.0112;12.2816,12.7793,.1488;11.0467,13.449,.1287;11.0715,14.8614,.1223;12.2931,15.5541,.243;14.7502,12.7951,.1565;13.5202,13.4792,.1983;13.5199,14.8925,.2528;14.7603,15.6209,.2434;17.2249,12.8126,.0235;15.9938,13.5248,.0813;15.9898,14.936,.2336;17.2178,15.6348,.2552;19.656,12.7808,.1777;18.4568,13.5056,.1692;18.4601,14.9144,.2533;19.6896,15.6044,.2328;.0112,17.0795,-.167;-1.2278,17.7512,.1016;-1.2283,19.1464,.0983;.0239,19.8386,.0729;2.4792,17.0322,.1786;1.2691,17.7579,.033;1.2695,19.1307,.0694;2.5169,19.8385,.1282;4.9029,16.999,.2119;3.7158,17.7286,.164;3.7428,19.1405,.0774;4.9655,19.8474,.0627;7.4186,16.9509,-.1807;6.0737,17.7243,-.1976;6.1712,19.1393,-.055;7.3958,19.8244,-.0079;9.8459,17.0213,.0743;8.6346,17.726,.0181;8.6393,19.1207,.0287;9.8675,19.8417,.0739;12.2379,16.9391,-.144;11.0471,17.7201,.0153;11.086,19.125,.0336;12.3143,19.8467,.0381;14.7883,17.0274,.1613;13.5712,17.723,-.2316;13.5387,19.1645,-.0517;14.7425,19.8648,.0361;17.2188,17.0427,.2038;15.9881,17.749,.1543;15.9915,19.1653,.0436;17.2029,19.8371,-.0106;19.6855,17.043,.1804;18.4519,17.7579,.1717;18.4437,19.1677,.0798;19.6729,19.8625,.0976;-.0958,16.3547,-1.4924;6.703,17.1671,-1.3546;12.9767,17.1896,-1.3841;1.5265,14.2785,-1.5101;10.2651,14.5231,-1.534;16.8466,13.9259,-1.6339;1.2451,9.9724,-1.411;6.8074,8.8737,-1.4436;13.5099,9.8759,-1.358;3.9997,8.8348,-1.3483;10.4272,8.8868,-1.3483;17.8403,6.8116,-1.3697;-1.8557,2.5076,-1.3505;5.5344,2.475,-1.3437;14.0115,2.502,-1.3628;1.3045,1.4685,-1.3229;8.8647,1.0243,-1.557;16.6064,.4809,-1.3768;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2936895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.1439178</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0151339</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36693.8151028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35730.4408497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8589686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.1449538</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.9064829</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2977845</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6122093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.9727800</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4806485</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.3005522</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0552975</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3212129</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6254350</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.9905638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2110446</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.8968243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.5352653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3029341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.8173181</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.2504388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2899766</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.4024141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.6085794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269717</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.4767368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.1961570</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2099644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.6652826</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.9578669</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1804003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0542082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.5375821</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2005560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0446297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.5676736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1945854</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0959913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8055554</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1950677</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0746171</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8964621</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2001609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0804933</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.9362960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1968510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0967325</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0043628</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1972012</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0934065</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0249814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1982040</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1209512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0894682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1990773</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1196895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0950643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1981032</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1273339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1162231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1984601</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1281084</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1249426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1981758</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1294477</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1329995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1985322</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1280442</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1371695</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1983505</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1275536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1380816</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1983204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1268876</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1396864</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1983077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1272616</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1417463</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1983782</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="28">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1270562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1426418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1983533</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="29">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1273188</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1441194</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1983817</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.126551</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.053938580191e-1 5.868774306211e-2 1.449274531543e-1 -6.980245874513e-3 -4.872905696984e-1 2.798765678154e-2 -2.003341335288e-2 1.340285467084e-1 -4.911334399169e-1 -7.477559308890e-1 2.503149395545e-1 2.878276368930e-1 -2.749609634627e-1 -2.239080107463e-1 -1.207415868906e-1 3.141853357578e-2 -2.498511902079e-1 -1.042199700374e-1 -3.551140301930e-1 1.976063425705e-1 -8.067799621959e-2 2.035143413880e-1 2.378168598441e-1 -3.276377666860e-1 6.769394997800e-1 1.156794382619e-2 -1.630494925790e-1 -3.335424810762e-1 -3.192884627866e-1 -3.622100601091e-1 3.462664827198e-2 6.353010703088e-1 3.895714335302e-2 1.464395117921e-2 -2.355065503508e-1 7.493668417372e-2 -4.012288835643e-2 -5.450983651050e-3 1.721026559615e-1 3.524351284160e-1 -7.238867720807e-3 1.296770210647e-1 -5.015111398915e-1 -2.281457351592e-1 -4.815041855324e-1 3.238343259421e-4 1.475359784895e-1 -4.381378540508e-2 -2.283636876168e-1 -1.766579895794e-1 
1.097483246670e-1 -4.140862431362e-1 -6.084970383385e-1 -3.515963574043e-1 2.923930535941e-1 1.670326616037e-1 -1.782903959900e-1 2.442999512583e-1 -4.366673188575e-1 -1.086385428718e-1 4.514157595306e-1 -4.024447827255e-1 1.194716324804e-1 -1.916349879335e-1 5.632144896108e-2 -7.584735462067e-2 -1.983840722672e-2 5.042198269784e-1 1.472638055471e-2 -1.321566126425e-1 -2.203305283519e-1 -4.137989330807e-2 -8.842161311177e-2 3.317627681486e-1 1.829932291316e-2 2.590620643479e-1 -5.324481338316e-1 3.944188820630e-1 -6.411794317967e-1 2.874738351100e-1 5.687947991642e-1 -5.891328041355e-1 -1.719179114590e-1 -8.908835557454e-1 1.936962593412e-1 -3.945315880428e-1 6.682589708643e-1 -7.579079108978e-1 3.886272406607e-2 7.964164243410e-1 3.242686746483e-1 -2.149903063780e-1 -1.926049324613e-1 1.251940291445e-1 -5.215233609679e-1 -2.446996294120e-1 8.950535327967e-1 -6.311562039822e-2 -8.680464989683e-2 -1.996140757480e-1 -6.876113731849e-2 -1.525342842305e-1 -1.842696976278e-1 4.232885619457e-1 4.247544949342e-2 
4.081780563956e-1 -1.115875749631e-1 -4.125508752994e-1 3.980220675552e-2 3.299819348934e-1 2.624877662579e-1 -2.113311365327e-1 -2.798915822950e-1 -6.957392494232e-2 4.758663298616e-1 -3.186753030221e-1 4.244966680407e-2 -1.397104054005e-1 1.766033307231e-1 -1.514931654088e-1 4.911162089930e-2 1.204429242800e-1 1.185641935708e-1 1.399989681774e-1 -6.089897464516e-1 2.743331449958e-1 -6.146608620082e-1 6.094320727439e-3 1.466085254402e-1 -7.791105412839e-2 1.456821433727e-1 3.613573300356e-1 -2.228438270500e-1 -3.069526833618e-1 1.164219254576e-1 -1.519387603130e-1 2.657160393521e-1 1.107617142888e-1 7.428450572595e-2 -1.252234158787e-1 -1.042010079221e-1 -1.607061125007e-1 3.260536443225e-1 -3.913594047261e-1 -4.407230971951e-1 1.089367199361e-1 2.045119981782e-1 2.667397949936e-1 -1.448014514555e-1 3.998177031179e-2 -1.287485707726e-1 -1.627284000219e-1 -1.095936311121e-1 -1.186970681798e-1 5.016863489615e-1 -3.350672177043e-1 3.906131403109e-1 -3.501489453150e-2 3.277089391438e-1 -9.713352213164e-3 
-9.486644494686e-2 2.981832138916e-1 2.294474317913e-1 -1.348678781902e-1 3.925114651883e-2 -1.220845712843e-1 -6.302153928210e-2 9.313816552649e-2 -2.093087262947e-1 1.312444026783e-1 -1.531366494678e-1 3.430836754792e-1 3.070635061856e-2 2.416043608569e-1 3.467595949279e-2 -4.348833104711e-1 8.853686770493e-2 -1.572954822394e-2 1.349540143637e-1 -2.888735264392e-1 -3.465912800987e-1 -1.761032158350e-1 4.577214200982e-2 -5.602275663655e-1 -1.253145766031e-1 2.462107712763e-1 -2.042269973865e-1 8.207759233175e-2 1.667850553105e-1 -2.086087839048e-2 -1.008381213194e-1 1.999308744847e-1 3.345973965977e-1 -2.720536330831e-1 1.451250638369e-2 4.538374482379e-2 1.629742569188e-1 1.322357882074e-1 -4.071571211618e-1 7.247741753549e-1 1.368815149580e-1 4.681874938331e-1 -7.252042044220e-2 1.571484514406e-1 -1.955293046141e-2 -2.289865395133e-1 3.024004329163e-1 5.969315431529e-2 1.595124157521e-1 -1.837319177215e-1 1.795296825535e-1 2.691084068936e-1 5.459340452095e-1 -7.089286464960e-1 5.468924258651e-2 
-2.215619255323e-1 -7.183256779439e-1 -6.694492319147e-2 -7.847873740700e-2 2.762285027984e-1 4.832809321551e-2 -2.522702178194e-1 2.650737136004e-1 1.934019225099e-1 -1.868428603341e-1 3.471832691063e-1 3.634182575045e-1 -1.062741651754e-1 2.728131479866e-1 1.330841821939e-1 5.157807759355e-1 -1.663116339258e-1 1.381601735135e-1 8.820652230148e-1 -8.317090480761e-2 2.234460317523e-1 -2.332506544488e-1 -5.825644259083e-1 1.855805212481e-1 5.222051322202e-2 -2.803117233665e-2 -2.797731822123e-1 -4.518009326542e-1 6.702286896498e-3 9.243487705962e-2 -5.814983446090e-1 -7.507576301267e-1 2.508006890906e-1 -2.112830177243e-1 -9.602118759713e-2 1.674915945227e-1 1.279646285471e-1 1.269678824479e-1 4.469745516280e-2 5.882522057377e-1 1.119167805997e0 -2.761934890767e-1 8.173090555898e-1 1.850642535771e-1 4.731290994773e-2 -2.894449964848e-1 1.068382811482e-1 2.105888411461e-1 -6.706168414754e-2 8.549569891293e-1 3.708401940170e-2 -1.862195336397e-1 -5.584635177356e-1 6.124647660873e-2 -1.469896955223e-1 
-7.371596133236e-2 -2.363388950052e-1 -1.885276241436e-1 2.557913824172e-1 -1.207917885472e-1 2.838266176873e-2 5.645518797014e-1 -3.390618560756e-1 2.292233030353e-1 -7.693205352254e-1 -2.806282479995e-1 1.487423084359e-1 4.388261087852e-2 8.593548347140e-2 5.299854952721e-2 -1.294256484197e-1 1.939424649553e-1 1.200460066594e-1 3.007089191815e-1 -7.507567994295e-2 -2.790325409172e-1 1.899269583656e-1 -2.837894059984e-2 -2.161913187883e-4 5.583920420263e-2 6.634181607536e-2 1.689910764974e-2 2.215613543100e-1 1.889613464766e-1 1.532600106290e-2 2.175658552482e-1 -3.025077872246e-1 -1.080028355850e-1 3.690289862664e-2 1.804917699946e-1 -1.820943534417e-1 -1.842488111120e-1 4.576554185882e-1 -5.326752451722e-1 1.935530038041e-1 -5.108660309052e-1 -2.128194135276e-1 -4.181707171660e-1 -3.383809671156e-2 -4.620362384965e-2 -1.768765887085e-1 1.046756189114e-1 -8.288466584874e-2 -5.417947053691e-2 7.666538090420e-2 1.115363085030e-1 -1.050510337589e-1 -7.001613783732e-2 2.437875524600e-1 2.719548359981e-1 
-1.939988360057e-1 -2.312990409708e-2 3.853720480700e-1 4.582438063628e-1 -2.825339086301e-1 -3.527661674897e-1 2.100509715519e-1 -2.499436627750e-1 2.678508065964e-1 -5.707318866281e-1 -3.514107959084e-1 3.048977244259e-2 -3.711644682642e-1 8.363919482950e-2 -2.052571198451e-1 -1.303277662046e0 -1.301620645694e0 -6.283198120251e-1 1.361671160038e0 -9.397571172466e-1 1.715443243197e-1 1.202956195925e-1 -6.030635100432e-1 4.849533412399e-2 1.442370075860e-1 4.417251782035e-1 -3.606289921766e-1 -1.534900304694e-1 2.958270951337e-1 1.081988855634e-1 -2.566591474055e-1 1.940952449251e-1 2.534713881904e-1 4.740713634011e-1 6.505503193426e-2 -1.663766707339e-1 -2.431031931051e-1 2.592484271614e-1 3.550626090060e-1 1.635280085811e-1 2.359463505128e-1 -1.219786954982e-1 -1.439767268719e-1 -1.031425426043e-1 -1.034974117976e-2 -4.040355056006e-2 -1.116537804969e-1 -1.808096227538e-1 7.688256629823e-2 3.353403635022e-1 -4.069270219860e-1 1.677494533511e-4 3.741945252511e-1 -2.800517951391e-1 -8.095424780970e-2 
2.639388190759e-1 -2.974812109648e-1 -3.024555116704e-1 -1.095239521555e0 1.394269109216e-1 -1.946306913935e-1 3.201684808362e-1 2.606998177254e-1 -1.037609196922e0 1.007900246206e0 -2.069174741199e-1 -2.484606082649e-1 -8.494214563246e-1 2.762408819209e-1 8.848985468518e-2 -5.766859209508e-1 1.874632238586e-2 -2.174962522594e-1 -2.584824380946e-1 1.952774760256e-1 -1.769277003454e-1 -6.762605556372e-2 -7.825277814347e-2 4.969370484509e-1 -1.369899447897e-1 1.678665176378e-1 1.960757971300e-1 5.554216887322e-2 3.281996599408e-1 -7.551693457322e-2 -5.714600397540e-1 -3.901310992353e-1 1.780511425854e-1 -1.343794574019e0 2.272864315872e-1 8.003690795013e-1 4.585377063344e-1 6.101568883623e-2 1.881187176108e-1 1.849145096639e-1 3.525641448899e-1 -5.611878882407e-3 4.082269749422e-1 2.959973933299e-1 3.173812163478e-1 3.337823760108e-1 1.307330932872e-2 -2.020340240640e-2 1.078886909038e-1 -2.583867391758e-3 1.022443700077e-1 -9.030132708864e-2 4.547097634986e-2 -6.615841372066e-1 -6.143043758265e-1 
-5.554422037487e-1 1.316325501191e-1 1.500534208075e-1 7.373024313801e-1 5.451772461699e-1 1.441816038607e-1 -2.646004750088e-1 1.898414659941e-1 1.616144478692e-1 -5.753615797587e-2 -6.167461633952e-2 1.860366206324e-1 3.448544949478e-1 -1.673660253260e-1 1.005504016540e-1 1.885760604482e-1 4.710973299093e-1 4.479488099478e-2 8.727997863808e-2 2.018617789842e-1 7.379426442607e-2 -1.880817256936e-1 8.592048917110e-3 -3.779543350862e-1 -3.714139531571e-1 -3.650258755302e-1 4.075224258281e-1 -7.354339430606e-1 4.574801798944e-2 3.738160399471e-1 -1.014955868313e-1 2.576603911120e-1 1.823159475549e-1 -2.228789612380e-1 3.235665702444e-1 1.234901349964e0 1.695613885240e0 -1.248444244778e0 3.393010295471e-1 2.242939549273e-2 1.232954713368e0 3.421358654418e-1 -2.987516073098e-1 3.073138355548e-1 -1.110508477285e-1 -2.776588824701e-1 -6.142696003966e-1 -4.915721659461e-1 1.540734038518e-1 3.502869949019e-2 -6.259362095575e-2 3.915955619799e-2 1.534821831260e-4 -2.818056113790e-1 1.647307502847e-2 
-7.813276273604e-2 2.100540980037e-1 2.077077730706e0 9.438799286586e-1 -2.767814535582e-1 -1.815872078017e-1 3.810938068109e-2 9.650601613166e-2 -1.728947973909e-1 5.943991486765e-2 6.078238137874e-2 4.906097926998e-2 1.700933298999e-2 -2.002828327882e-2 -7.609009135236e-2 -1.170445088547e-1 -1.849692613418e-1 -2.828532429002e-1 -2.822977163331e-1 9.797393645100e-1 -2.625997661379e-1 3.165262898041e-1 2.438907242326e-1 1.443939672216e-1 3.146968561056e-1 -1.790324875353e-1 2.851437050529e-1 -6.638889449277e-2 3.553232798223e-1 1.168341491045e-1 -3.632093466686e-1 1.882788738035e-1 9.682960998052e-2 -1.008602467542e-1 -9.547355899144e-2 2.400318187540e-1 3.553583790801e-1 1.709649116914e-1 -3.211384902615e-1 -7.224033980889e-2 4.395553102520e-2 1.005932051780e-1 -4.087345111199e-1 1.520121881894e-2 -2.388494802560e-1 -7.452253067855e-1 2.326138953681e-1 -2.101367540702e-1 6.593089998775e-1 9.835825678886e-2 8.081213173066e-2 3.645407150810e-2 7.310639024722e-1 -3.409938738718e-1 3.564999177903e-1 
-2.003877093938e0 -8.012387525095e-1 -1.255367439108e-1 -1.088655590598e0 -7.457780065677e-1 -9.249304314567e-1 2.036662554329e0 8.062893275709e-1 2.648623640073e0 1.377504966092e0 -1.292503111165e0 -2.315784430403e0 1.676356589888e0 2.104968535632e-1 -7.738159923037e-2 -1.349640934584e-2 2.204706610946e-1 7.921740852064e-2 -9.168491429703e-1 4.208562530351e-1 3.926708767430e-2 -1.959870271530e-1 1.134020084532e0 -9.359657338378e-2 -1.632494852269e-1 -1.114204319227e-1 -3.395640627483e-1 -7.501377967307e-1 -7.632121160798e-2 2.234592742981e-2 -2.626752335208e-1 -4.238049942314e-2 8.785892829808e-3 3.172339238948e-1 1.269252825607e-2 2.523513315611e-1 1.016014728382e-1 1.063443984336e0 4.996551013398e-1 4.962510498334e-2 3.482859947348e-1 -1.229201934039e-1 -3.256397267406e-1 -4.788873133936e-1 1.721483644063e-1 1.075315260114e-1 2.135140283722e-1 3.098279485539e-2 -1.863962563085e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.543299595862e-2 -2.322768783434e-1 -4.612445077413e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.648623640073e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.359917083190e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.648623640073e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018673622589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940595352364e-1 5.089903986524e-1 4.603242367757e-1 7.677486605726e-1 4.532248848778e-1 5.093898838487e-1 1.742537537101e-1 4.879977288456e-1 4.972436595310e-2 3.438871633364e-2 3.763886294477e-3 2.927267570788e-2 4.553489578025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014271803674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991918014524e-1 5.074045772896e-1 4.630525839770e-1 7.666630172411e-1 4.582799553102e-1 4.784043294662e-1 1.748966603266e-1 5.054706069593e-1 4.558097854512e-2 2.681071512251e-2 4.549228721629e-3 3.501514838513e-2 4.895220087732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976989843403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900855088712e-1 5.889292997028e-1 3.835438246707e-1 5.944167538990e-1 3.815547152333e-1 5.497192363807e-1 2.859637710183e-1 5.188937208360e-1 5.122154719726e-2 6.083082328111e-2 5.865115946925e-2 5.852749948456e-2 5.465198335912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028527725244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080435001338e-1 5.039342362362e-1 4.579347034106e-1 7.651495685527e-1 4.716159590087e-1 5.116844288276e-1 1.769337793800e-1 4.731299667550e-1 4.946297844327e-2 3.265342788631e-2 7.021211161150e-3 2.521984150468e-2 4.574412394393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006845066335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948972260358e-1 5.119696380815e-1 4.576055580115e-1 7.534856263493e-1 4.563905495783e-1 5.074973774131e-1 1.766693661413e-1 4.864944083300e-1 4.854746937521e-2 3.382268240132e-2 4.696348643069e-3 2.803731521495e-2 4.673150075996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985214346286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893258299792e-1 5.895391064345e-1 3.815642944612e-1 5.941246050143e-1 3.871647212792e-1 5.128476569791e-1 2.852351727480e-1 5.617372985092e-1 5.687427314638e-2 5.866628695181e-2 5.761728948351e-2 6.075650325230e-2 4.976130804746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978274865577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.803729637168e-1 5.950309894847e-1 3.825325704306e-1 5.755864241576e-1 3.791424422067e-1 5.263365087510e-1 2.859828275645e-1 5.692678643105e-1 5.356938858925e-2 5.175248745057e-2 6.536194123789e-2 6.412677101804e-2 4.921168665887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025464910814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819004785432e-1 5.156014360692e-1 4.645595458213e-1 7.812839290569e-1 4.624690533556e-1 4.953759796862e-1 1.780439333458e-1 4.837705861030e-1 4.802990221541e-2 3.225392549579e-2 5.200392914357e-3 2.912665344000e-2 4.784909476704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990491213984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717601142392e-1 5.212724933781e-1 4.513510346780e-1 7.519228362641e-1 4.315146423383e-1 5.031344109192e-1 1.809851176836e-1 5.136373662095e-1 4.784469317441e-2 3.263753935586e-2 2.814534157616e-3 3.483428845272e-2 4.678214313335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999305297918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.661375621576e-1 5.244935018522e-1 4.367819220865e-1 7.454583679313e-1 4.515532700666e-1 5.106611892688e-1 1.877329884939e-1 5.081037396311e-1 4.723793539750e-2 3.405424812419e-2 2.903457856022e-3 3.538785429180e-2 4.879926076060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997459461131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886564858891e-1 5.173931758606e-1 4.356351183481e-1 7.226643140381e-1 4.786848717706e-1 5.174045281148e-1 1.867476445758e-1 4.832594716845e-1 4.669938227857e-2 3.602538842795e-2 6.446347889575e-3 2.891700911947e-2 4.892572313349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981239400422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932841892917e-1 5.849211821289e-1 3.896039588233e-1 5.815380822929e-1 3.929980834279e-1 5.465600786249e-1 2.923237697864e-1 5.206726048092e-1 4.974165425811e-2 6.102835863039e-2 6.267669730361e-2 5.282167399032e-2 5.306906705405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008998968460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192824504950e-1 5.088602167487e-1 4.543700603860e-1 7.446011207459e-1 4.768655839138e-1 5.004423761455e-1 1.569884195983e-1 4.884943374793e-1 4.586592900018e-2 3.207586886213e-2 5.448669753122e-3 2.811076693223e-2 4.759316839975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016979384144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945032098136e-1 5.095752707287e-1 4.587131309537e-1 7.611653504027e-1 4.511017566856e-1 4.797989620424e-1 1.833342342932e-1 5.170786691195e-1 4.485336321686e-2 2.566182303343e-2 4.602658466473e-3 3.520330459918e-2 5.138765078909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971670479521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891457174265e-1 5.928929518633e-1 3.762072590653e-1 5.875468045993e-1 3.764286685955e-1 5.560432992163e-1 2.863926687330e-1 5.245604281661e-1 5.124362491502e-2 6.021810699083e-2 5.820838578393e-2 5.857209460979e-2 5.421046955589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027712172921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937914003010e-1 5.057147144045e-1 4.340573527966e-1 7.543848728635e-1 4.697853764238e-1 5.142580629068e-1 1.996316587048e-1 4.904415948665e-1 4.860781495791e-2 3.476587736608e-2 6.099379724214e-3 2.657000678905e-2 4.960406081620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997896560048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951822163072e-1 5.259201035630e-1 4.465355043367e-1 7.214932366384e-1 4.882502187420e-1 5.061083126548e-1 1.702399169844e-1 4.843498787429e-1 4.443501316699e-2 3.183991547196e-2 9.617405855271e-3 2.603136325909e-2 4.789347432505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993416745161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.436092045340e-1 6.135413325564e-1 3.711366935003e-1 5.648041521187e-1 3.605708492582e-1 5.236924656552e-1 3.378331229058e-1 5.352370951678e-1 5.142501133679e-2 8.300065557605e-2 8.230674771632e-2 8.278834450574e-2 4.347107032949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985155475663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822766407357e-1 5.439650579327e-1 5.056010029298e-1 6.739296075411e-1 4.498677652016e-1 4.718255134677e-1 1.774046560045e-1 5.122193213023e-1 4.769679121002e-2 2.345541125794e-2 1.389201029314e-2 3.802841448538e-2 4.499328330094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995831977848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824530766600e-1 5.160843484618e-1 4.416073200170e-1 7.490743126677e-1 4.454224057622e-1 5.093806728289e-1 1.850589594069e-1 5.017069690008e-1 4.872041715624e-2 3.357713490289e-2 3.799543532125e-3 3.144127696891e-2 4.750554048247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991013622964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741110454730e-1 5.207447905455e-1 4.444491821369e-1 7.475645902602e-1 4.383250299935e-1 5.071441735263e-1 1.787613528940e-1 5.136897734147e-1 4.743915997904e-2 3.168429898510e-2 2.485672751044e-3 3.700571329637e-2 4.760883970799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003335912624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774851305167e-1 5.170784718370e-1 4.414298225192e-1 7.468435792872e-1 4.519513888404e-1 5.009096217803e-1 1.899841274409e-1 5.095108532572e-1 4.551301726145e-2 3.273761166640e-2 3.446440183176e-3 3.582697958353e-2 5.061886845064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990078606797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818412768708e-1 5.192927071908e-1 4.430263315545e-1 7.439573803081e-1 4.518067108726e-1 5.027818706136e-1 1.770178657108e-1 5.052058210489e-1 4.565573527784e-2 3.418756231648e-2 2.609972986619e-3 3.411409130039e-2 4.858128074532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013359041372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024190583250e-1 5.082803176042e-1 4.490868004309e-1 7.587861211165e-1 4.773155729295e-1 5.042828475475e-1 1.745179081514e-1 4.805746619511e-1 4.664149695590e-2 3.219521583333e-2 5.897828919367e-3 2.586834652397e-2 4.749286508323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013605476717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022347298812e-1 5.056408017104e-1 4.452119757268e-1 7.585579392235e-1 4.715546973305e-1 5.050451691711e-1 1.782000159341e-1 4.860416986351e-1 4.805507491240e-2 3.427499573916e-2 4.614842005533e-3 2.712124167915e-2 4.705229476834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018866610056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972546005602e-1 5.098190517462e-1 4.566182278017e-1 7.674472888167e-1 4.497551756463e-1 4.875926798282e-1 1.755640332996e-1 5.151654893394e-1 4.658930333207e-2 2.452096681684e-2 4.336450990042e-3 3.531427315846e-2 4.888906872083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004830279688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.669169269999e-1 6.032800706176e-1 3.731878803335e-1 5.758883130864e-1 3.867807467880e-1 5.529697286187e-1 3.075217592825e-1 5.228910799325e-1 5.070114785248e-2 7.152271930622e-2 7.206630510049e-2 6.591326498437e-2 5.519033678492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928611985597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.117698655449e-1 5.889613226568e-1 4.025027227733e-1 5.701208079682e-1 4.127824231397e-1 5.461309995167e-1 2.378394109309e-1 5.264582105452e-1 4.847419624799e-2 4.568714104199e-2 4.286164629673e-2 4.535204100777e-2 4.967119792696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997803793387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996238904812e-1 5.770536306767e-1 3.745756837558e-1 6.118178280927e-1 3.935030124980e-1 5.498413038083e-1 2.907815900373e-1 5.147429917304e-1 5.099703717403e-2 6.405957228782e-2 6.005464252020e-2 5.461431879988e-2 5.613829152447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005847424681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029345738026e-1 5.778625839452e-1 3.911179651158e-1 5.947406610172e-1 3.866143532546e-1 5.421378881296e-1 3.012694052241e-1 5.162814476471e-1 5.221625278624e-2 6.269189504855e-2 6.643317611918e-2 5.848696980164e-2 5.306025278914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035194723160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017871091316e-1 5.059272935534e-1 4.827569622915e-1 7.670750956149e-1 4.636487865837e-1 4.673083798621e-1 1.815561386422e-1 5.020524879344e-1 4.655684806619e-2 2.501663677582e-2 8.132839081606e-3 3.384877024692e-2 4.952737537522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994571774428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753701599918e-1 5.194683412415e-1 4.460092633003e-1 7.535406422679e-1 4.514408055899e-1 4.986572869361e-1 1.805751336986e-1 5.013387978008e-1 4.723079499235e-2 3.416605135223e-2 2.250479543063e-3 3.726444906212e-2 4.725956865126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995637011459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794576735389e-1 5.175313341924e-1 4.501445994646e-1 7.551361489250e-1 4.340601071069e-1 5.026510931969e-1 1.774320336430e-1 5.125094043851e-1 4.747805122792e-2 3.444653643873e-2 2.239121937599e-3 3.513684203536e-2 4.741406536694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013266165062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872480551314e-1 5.138985388762e-1 4.474569491703e-1 7.390793519912e-1 4.780390404801e-1 5.127817955900e-1 1.928216018201e-1 4.773877264502e-1 4.934948932531e-2 3.547531523015e-2 6.245311902105e-3 2.796030110902e-2 4.552268798585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013198039314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915859182099e-1 5.103250117112e-1 4.480315885438e-1 7.641021655306e-1 4.679009543280e-1 5.099286624052e-1 1.848055393365e-1 4.742702675042e-1 4.998418828879e-2 3.379485605432e-2 5.761034188002e-3 2.777534154121e-2 4.493251167230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969717171684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949190028817e-1 5.886052159363e-1 3.768429796652e-1 5.857300508572e-1 3.950538053787e-1 5.518728093016e-1 2.795759469802e-1 5.212649516112e-1 5.021103733239e-2 5.902937182391e-2 6.294833221021e-2 5.176424439477e-2 5.189942331017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001062627456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793759856513e-1 5.159990852868e-1 4.524233576949e-1 7.598613214087e-1 4.465868441638e-1 5.077009319707e-1 1.803515648852e-1 4.932208546698e-1 4.966398308226e-2 3.694579344599e-2 2.302329520766e-3 3.205418454344e-2 4.457639113257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001641954728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822461595362e-1 5.149606757433e-1 4.484438191910e-1 7.661463423944e-1 4.487863633083e-1 4.988145161131e-1 1.753125995494e-1 5.034511332509e-1 4.698269584434e-2 3.259929900688e-2 2.507081136213e-3 3.439570252930e-2 4.699556712477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995102653146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729990960969e-1 5.216520223110e-1 4.418625616902e-1 7.495870333527e-1 4.434325593865e-1 5.085909130179e-1 1.773647204432e-1 5.120385922318e-1 4.694421830116e-2 3.534814935789e-2 1.726244419871e-3 3.499336550781e-2 4.856317702900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001094081562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845917487735e-1 5.152381207157e-1 4.502388402428e-1 7.671896283822e-1 4.421124065372e-1 5.027955538195e-1 1.718452356109e-1 5.038876946276e-1 4.809055169864e-2 3.482999922527e-2 1.939910448224e-3 3.181078829810e-2 4.652360318245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991947633893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849524669551e-1 5.176813055497e-1 4.460313843965e-1 7.473706355674e-1 4.452584084623e-1 5.063063368694e-1 1.697966409746e-1 5.075622604765e-1 4.723349779218e-2 3.703663247271e-2 2.022260488141e-3 3.326937552590e-2 4.742642836288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994531055333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823840144175e-1 5.161732128737e-1 4.434813073641e-1 7.632187855516e-1 4.463557291375e-1 5.120378359181e-1 1.693601333851e-1 4.984182805814e-1 4.845278557377e-2 3.470287494661e-2 1.977812164315e-3 3.227797651200e-2 4.569030690717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989817567739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740781556278e-1 5.226145523740e-1 4.338267578819e-1 7.458338408409e-1 4.443374769275e-1 5.213842873620e-1 1.726822239576e-1 5.071148560096e-1 4.882747634947e-2 3.708068202600e-2 1.659035602956e-3 3.387625845593e-2 4.650196432347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006099273029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780684424738e-1 5.151565665910e-1 4.439783177384e-1 7.481022664299e-1 4.398585852438e-1 5.099595049419e-1 1.946645782624e-1 5.078690475706e-1 4.897369216474e-2 3.564627837892e-2 3.404266911374e-3 3.365041253675e-2 4.676731378524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008504082046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915724604534e-1 5.115225181207e-1 4.665986939794e-1 7.469245714859e-1 4.361496616027e-1 4.787298824981e-1 1.861389076828e-1 5.276282450468e-1 4.639927927647e-2 2.626710741632e-2 5.386487466864e-3 3.611996698127e-2 4.906630003560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998700725591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754716843990e-1 5.188644806996e-1 4.414945555824e-1 7.622530643142e-1 4.431558412549e-1 5.067602243017e-1 1.774383432452e-1 5.085020603221e-1 4.706842552609e-2 3.342707253673e-2 1.852194617982e-3 3.443199893621e-2 4.798077985469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995378202753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739255249743e-1 5.215762546076e-1 4.462626357103e-1 7.486361984985e-1 4.446518037109e-1 5.036630563924e-1 1.816175629365e-1 5.094948742388e-1 4.719111403892e-2 3.363424275057e-2 2.587218871447e-3 3.437984694855e-2 4.775786907370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020607666400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908384654085e-1 5.082453349848e-1 4.872985463116e-1 7.664114137732e-1 4.445205848035e-1 4.544500463872e-1 1.866553807468e-1 5.200779433178e-1 4.494185751438e-2 2.600023249805e-2 6.426222737848e-3 3.565020993667e-2 4.909142797964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989574302279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740405214701e-1 5.210757630226e-1 4.412294175524e-1 7.491760184062e-1 4.395504667479e-1 5.123469701946e-1 1.776469761058e-1 5.085054167030e-1 4.794327159917e-2 3.608700872517e-2 2.543822187203e-3 3.254743826839e-2 4.688121129652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992895478110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778817371297e-1 5.196159373604e-1 4.425920919711e-1 7.495827224026e-1 4.407656440355e-1 5.079016154367e-1 1.783325289159e-1 5.124707389244e-1 4.766631680523e-2 3.255611665523e-2 2.344219307732e-3 3.336875235678e-2 4.781705680852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994617477290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676375478241e-1 5.240453740958e-1 4.483025206599e-1 7.479076116795e-1 4.382501866819e-1 5.036577802721e-1 1.812722019549e-1 5.149989171433e-1 4.767906004307e-2 3.271301417874e-2 2.197413453133e-3 3.802155320661e-2 4.793429609668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025679750177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969356187924e-1 5.047849009204e-1 4.757482853535e-1 7.770906106026e-1 4.458748689438e-1 4.688177632759e-1 1.779855505575e-1 5.165090107748e-1 4.600323382434e-2 2.628991332097e-2 5.307440758718e-3 3.590090942484e-2 4.843164362753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993908033591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753759269329e-1 5.194917319580e-1 4.389731633176e-1 7.492807946052e-1 4.410242183815e-1 5.159781603360e-1 1.808238807856e-1 5.100716515815e-1 4.767441565851e-2 3.411816048281e-2 2.134371253071e-3 3.179251408751e-2 4.716904421132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992236213161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720173718321e-1 5.203586828197e-1 4.300934675245e-1 7.552269320941e-1 4.369059816000e-1 5.159981302189e-1 1.819415783243e-1 5.169997577920e-1 4.745415637583e-2 3.256941230008e-2 1.882803029013e-3 3.290389023711e-2 4.788404901329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000514192730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755611291607e-1 5.199079638292e-1 4.475127320302e-1 7.481889504067e-1 4.394915041413e-1 5.092768549752e-1 1.765084675285e-1 5.138956093158e-1 4.812552920375e-2 3.481331627640e-2 1.564829971819e-3 3.784812806894e-2 4.781917782111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020211080600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966077749001e-1 5.070815088821e-1 4.643840605176e-1 7.614294590190e-1 4.491999033305e-1 4.812714656761e-1 1.824631449175e-1 5.158091425469e-1 4.612480115684e-2 2.691812060102e-2 5.016252469954e-3 3.513308560094e-2 4.877236098189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997741060250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862388374266e-1 5.150202810165e-1 4.539917749219e-1 7.607101761406e-1 4.455564202350e-1 5.013493279389e-1 1.717823303743e-1 4.996402203836e-1 4.855843204952e-2 3.446376991293e-2 2.591407886620e-3 3.165914679029e-2 4.617893517359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990382942314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833388136829e-1 5.166046238205e-1 4.405897595752e-1 7.585148709446e-1 4.419435253883e-1 5.052892420960e-1 1.698877620606e-1 5.119396751058e-1 4.658894897822e-2 3.235990897641e-2 1.662160897519e-3 3.361622027196e-2 4.804743051569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993503653134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767826934000e-1 5.195763898551e-1 4.484016596394e-1 7.513731571928e-1 4.390037299424e-1 5.020483943494e-1 1.782245656421e-1 5.131274338472e-1 4.743150208932e-2 3.334050875509e-2 2.535299423731e-3 3.425374543989e-2 4.740457355748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997886449204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755515578118e-1 5.190798260009e-1 4.542924527363e-1 7.568202069382e-1 4.445352822796e-1 5.016372414077e-1 1.812663366313e-1 4.992845014261e-1 4.899542171925e-2 3.533196165344e-2 2.405322231089e-3 3.282582465471e-2 4.586051371353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006984628447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809890330735e-1 5.150488572326e-1 4.429409386817e-1 7.586007398811e-1 4.382062618252e-1 4.948107693962e-1 1.858208861876e-1 5.243666712453e-1 4.668850506849e-2 3.072987433836e-2 4.530026123398e-3 3.475615643944e-2 4.949590895387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994207885872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758587371155e-1 5.205469094003e-1 4.459803451556e-1 7.463760736121e-1 4.462968204079e-1 5.100125854419e-1 1.788330811869e-1 5.049449678103e-1 4.809333089772e-2 3.365474815484e-2 2.480043034505e-3 3.482143391005e-2 4.630880974459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992360572179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801326311901e-1 5.185583451376e-1 4.446441108996e-1 7.544683052535e-1 4.420576694493e-1 5.125470162796e-1 1.717508192963e-1 5.049849574844e-1 4.859747727908e-2 3.409199164533e-2 1.717233552995e-3 3.249181558512e-2 4.631819912576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999698873394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794925467822e-1 5.180548713992e-1 4.413355893227e-1 7.594291734867e-1 4.419584741675e-1 5.058608661601e-1 1.773166089227e-1 5.085762806699e-1 4.716093258906e-2 3.706036721934e-2 1.799109279004e-3 3.380018907911e-2 4.785386431656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996191354620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771603780717e-1 5.189186308585e-1 4.451228170147e-1 7.504951265441e-1 4.439279555018e-1 5.023402971850e-1 1.789716687657e-1 5.115830814606e-1 4.689449530207e-2 3.375334847179e-2 2.493911064144e-3 3.675995765196e-2 4.776968672810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993527593903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.655948874389e-1 5.238528587322e-1 4.433688182427e-1 7.442237324539e-1 4.286963109667e-1 5.125682753716e-1 1.878533492174e-1 5.184432043918e-1 4.804156169613e-2 3.504041602171e-2 2.334637643688e-3 3.632041744687e-2 4.718912427944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010990214197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918899740714e-1 5.097830311175e-1 4.281434487488e-1 7.543962710796e-1 4.693584021567e-1 5.235836051278e-1 1.900721883207e-1 4.814714043304e-1 4.861050591969e-2 3.506756003131e-2 5.401327665111e-3 2.672928187584e-2 4.648321375224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983990269568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970165690652e-1 5.808900167543e-1 3.928527192963e-1 5.853581866424e-1 3.980340793860e-1 5.447795748847e-1 2.965723296963e-1 5.092366456385e-1 5.071816150886e-2 5.815222473503e-2 6.296887784253e-2 5.452004798899e-2 5.289083612841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011119900781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930404434163e-1 5.111095368746e-1 4.630101640605e-1 7.604242860677e-1 4.393721592859e-1 4.797763701928e-1 1.786285876570e-1 5.205563381303e-1 4.624979986819e-2 2.649643121893e-2 4.438482273336e-3 3.885529205385e-2 4.916200968139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019582736063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919285102572e-1 5.106135702110e-1 4.769597571859e-1 7.670228857393e-1 4.387151122543e-1 4.690603634183e-1 1.794697885108e-1 5.214834167640e-1 4.649055101563e-2 2.580608154056e-2 4.698830487087e-3 3.859927471299e-2 4.873459396616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994553720321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.007960396362e-1 5.784999380253e-1 3.988011513328e-1 5.883631670386e-1 3.991764375023e-1 5.361665362563e-1 3.004990251625e-1 5.064110737075e-1 5.111288507965e-2 6.266627064067e-2 6.296087589623e-2 5.481154950962e-2 5.428877053312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015573193903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961665344883e-1 5.076661931465e-1 4.432304671821e-1 7.577591878790e-1 4.772447982256e-1 5.086019630884e-1 1.881850366038e-1 4.769343410556e-1 4.717004241294e-2 3.327030269102e-2 5.644990706718e-3 2.687513228741e-2 4.682420413525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013329154148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964577302862e-1 5.091145059637e-1 4.610181042864e-1 7.564603557407e-1 4.508893832023e-1 5.032579144581e-1 1.835184312907e-1 4.902733055316e-1 4.873922769028e-2 3.254358804164e-2 6.073120244654e-3 2.881037670167e-2 4.617311071050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994746519010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747075050043e-1 5.206261658392e-1 4.379763415510e-1 7.556679761573e-1 4.540625770142e-1 5.068430685234e-1 1.765791730414e-1 5.037210415401e-1 4.631196663110e-2 3.379069919072e-2 2.349354341265e-3 3.324219717276e-2 4.886845300333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991919620363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765037321895e-1 5.200336358639e-1 4.372523802187e-1 7.534015094095e-1 4.555730389468e-1 5.093872397946e-1 1.745096945577e-1 5.010553202449e-1 4.651433490582e-2 3.394531243365e-2 2.445481984328e-3 3.309267440075e-2 4.820526541245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011268988252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009641341161e-1 5.077884957637e-1 4.676231960063e-1 7.601367936070e-1 4.526346611822e-1 5.014376706980e-1 1.747925486677e-1 4.849510577346e-1 4.899911224511e-2 3.321536028986e-2 4.640964295434e-3 2.815142602880e-2 4.593356761693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001257290829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844351642682e-1 5.314737708302e-1 4.535543131877e-1 7.192113845155e-1 4.683372645903e-1 5.178707779539e-1 1.829117938209e-1 4.761743819350e-1 5.100930189704e-2 3.205743447802e-2 1.248086426734e-2 2.558532294878e-2 4.615551613652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008373611351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.774877884866e-1 5.863693626225e-1 3.811769181579e-1 5.626710707744e-1 4.291485150555e-1 5.210585822321e-1 3.175464458270e-1 5.385156986596e-1 5.728097370337e-2 6.079014622485e-2 6.208256388923e-2 6.435223749745e-2 4.989330822065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978732517807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.072891482294e-1 5.820013519859e-1 4.089309578237e-1 5.840436841505e-1 3.960155812848e-1 5.018111058537e-1 2.773636885666e-1 5.490206724044e-1 5.318980255086e-2 4.968659670662e-2 6.211383874825e-2 6.049383254158e-2 4.677225696020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015165382543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981773627750e-1 5.069080442376e-1 4.631826256525e-1 7.573235990133e-1 4.604922562405e-1 4.994479807083e-1 1.827263139416e-1 4.831242579559e-1 4.818583362018e-2 3.468023077581e-2 5.036503548352e-3 2.922799061077e-2 4.665238346337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968141687037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895186379732e-1 5.912330689689e-1 3.897969679917e-1 5.745702239277e-1 3.820471969604e-1 5.518908065512e-1 2.935236175918e-1 5.235857528184e-1 5.291437413523e-2 5.502533834226e-2 5.003493322117e-2 5.955138915828e-2 5.444937939681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968892648559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.613407109983e-1 6.209578458676e-1 3.582849348201e-1 5.757782223496e-1 4.131366619885e-1 5.744914803613e-1 2.620262182742e-1 5.220063938701e-1 4.804530585833e-2 6.338686189376e-2 6.782714585900e-2 4.828918405524e-2 5.332168236354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024905645138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830202063551e-1 5.124125893704e-1 4.560872224808e-1 7.745770206363e-1 4.597690778912e-1 4.830156030301e-1 1.835819809334e-1 5.088061305234e-1 4.568443398333e-2 2.612009656982e-2 4.912965549356e-3 3.646831576370e-2 5.045000205159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991205214375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665438100896e-1 5.243309950739e-1 4.391456599414e-1 7.397404916612e-1 4.366628189568e-1 5.133873131321e-1 1.871604911264e-1 5.151357478208e-1 4.817715246678e-2 3.323122691882e-2 2.324359204639e-3 3.780921431182e-2 4.755593367090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991218903721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062279044024e-1 5.771726273142e-1 3.970657480499e-1 5.799088296348e-1 4.145299255950e-1 5.379694914604e-1 2.924375567431e-1 5.037438669564e-1 4.781852551432e-2 6.208860150513e-2 6.746841275639e-2 5.218082936022e-2 5.260658442895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008566493287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043771139184e-1 5.744423845282e-1 3.981431036977e-1 6.031543654551e-1 3.802474345812e-1 5.384160727300e-1 3.017297510497e-1 5.185702017171e-1 5.300663987736e-2 6.209018594844e-2 5.854764493250e-2 5.997546207651e-2 5.586613277492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022974042887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910961993130e-1 5.087529001632e-1 4.857285066269e-1 7.594300997186e-1 4.408355531174e-1 4.604828492614e-1 1.921824164272e-1 5.223325976580e-1 4.595713927289e-2 2.551361461828e-2 6.895884057117e-3 3.566577823369e-2 4.810050441883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991205059429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794536315669e-1 5.191874081942e-1 4.461370441695e-1 7.503840883322e-1 4.374503182945e-1 5.030041475449e-1 1.765927240706e-1 5.141539782248e-1 4.733478605995e-2 3.322632468997e-2 2.525216261792e-3 3.421346546687e-2 4.754192655275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974554189503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898002771722e-1 5.906523765058e-1 3.816447910120e-1 5.914419854928e-1 3.823837949640e-1 5.524933631784e-1 2.824501264149e-1 5.252769002779e-1 4.954302710528e-2 5.957572841915e-2 6.169869154045e-2 5.383191954031e-2 5.376120787964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034587692519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972699356287e-1 5.099574045946e-1 4.474015064621e-1 7.757982508927e-1 5.136011292085e-1 5.124252079556e-1 1.734015334099e-1 4.455356458109e-1 4.923799446691e-2 3.175829567621e-2 8.797073089041e-3 2.332702523556e-2 4.607669008766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991429610098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730170769231e-1 5.211533530417e-1 4.488447964238e-1 7.362880853895e-1 4.401381077821e-1 5.121002169898e-1 1.892291481813e-1 5.028052878631e-1 4.965837436697e-2 3.652397179012e-2 2.732172646972e-3 3.313281455632e-2 4.580620414358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991255454118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679351346845e-1 5.223981946098e-1 4.461013171552e-1 7.551352698109e-1 4.341016102472e-1 5.106755995776e-1 1.803588440196e-1 5.082616147674e-1 4.855649782869e-2 3.593992291297e-2 2.541490229293e-3 3.321115015022e-2 4.603880812477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029395317888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.073701882769e-1 5.057000775262e-1 4.557329159143e-1 7.501606253220e-1 4.810716353364e-1 5.121597440731e-1 1.831103874121e-1 4.721448980135e-1 4.990490701636e-2 3.122439528629e-2 9.182131701818e-3 2.542077738869e-2 4.621263462048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992089318786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.800061316065e-1 5.902416506996e-1 3.766208303831e-1 5.850117675299e-1 3.763156288121e-1 5.597833255647e-1 3.053632940889e-1 5.206160072383e-1 5.293955682088e-2 6.544052189787e-2 6.331910414667e-2 6.085497141020e-2 5.557652858763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027132065508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936280158182e-1 5.066684685778e-1 4.619752528358e-1 7.712118392447e-1 4.506404451285e-1 4.811497690827e-1 1.871279926156e-1 5.124802958421e-1 4.539213780248e-2 2.630480942642e-2 5.219356344577e-3 3.624399472674e-2 4.908968806278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021209547789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923755933391e-1 5.085799505770e-1 4.580371126168e-1 7.603322210106e-1 4.459266275842e-1 5.054636107350e-1 1.853839507124e-1 4.995646565399e-1 4.808552784528e-2 3.622625068342e-2 4.346708892793e-3 3.001199516125e-2 4.687534209096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013488805830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882807993163e-1 5.110355908785e-1 4.625223757320e-1 7.702492629592e-1 4.497394780032e-1 4.970318287685e-1 1.803621522607e-1 4.916289866515e-1 4.829850867695e-2 3.266426591877e-2 5.591884039599e-3 2.960429955959e-2 4.647937306494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981465665146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898910954865e-1 5.891257663062e-1 3.926953947800e-1 5.763688764013e-1 3.865878519437e-1 5.080998294310e-1 2.885924699672e-1 5.679270276355e-1 5.261412371241e-2 4.822129467941e-2 6.609918560921e-2 6.519539753430e-2 5.004735165875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988718595100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897657905707e-1 5.874218693084e-1 3.800072582353e-1 5.954359685095e-1 3.961572472170e-1 5.025758823699e-1 2.925711306766e-1 5.578203523246e-1 5.715723240937e-2 5.802359497841e-2 5.930594231722e-2 6.188039141250e-2 5.059593477051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003377813570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958061802882e-1 5.099261083897e-1 4.583397899943e-1 7.520949746991e-1 4.491745323362e-1 5.039620036493e-1 1.812310379650e-1 4.913218987847e-1 4.771303220659e-2 3.366410053069e-2 5.067051126924e-3 2.870797187123e-2 4.636913172820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004395199847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933326063937e-1 5.136307369955e-1 4.803358584357e-1 7.348055927190e-1 4.414664245706e-1 4.687170603709e-1 1.846651018457e-1 5.239830069528e-1 4.587751546345e-2 2.560660259392e-2 5.804754794771e-3 3.687409653699e-2 4.929584217393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998046384672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731176029928e-1 5.214736786446e-1 4.400195289706e-1 7.548937374290e-1 4.489142611166e-1 5.062099913221e-1 1.807241264694e-1 5.061249817798e-1 4.686589651453e-2 3.347495900237e-2 2.143244893108e-3 3.525826237259e-2 4.882611316391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990731905836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783330329550e-1 5.200042001278e-1 4.428540096162e-1 7.501727226597e-1 4.528289722017e-1 5.028304842360e-1 1.754446830132e-1 5.033809850201e-1 4.625141416929e-2 3.353298549124e-2 2.759737404620e-3 3.440195970698e-2 4.793671923432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005481075635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852680961415e-1 5.107395310382e-1 4.491615258759e-1 7.791729122879e-1 4.502326406390e-1 4.933910980065e-1 1.778365270480e-1 5.017603224887e-1 4.647441107411e-2 2.647648008125e-2 3.259232888627e-3 3.388533168344e-2 4.782296638247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992612066729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762396108964e-1 5.203825405367e-1 4.467040709943e-1 7.494667981849e-1 4.415077149983e-1 5.087815012280e-1 1.787015366217e-1 5.056153455272e-1 4.847679019844e-2 3.411330978619e-2 2.354670899893e-3 3.350127452345e-2 4.676690233395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994120755289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811386903400e-1 5.178737413817e-1 4.513903536394e-1 7.603541105022e-1 4.401928115831e-1 4.976766239971e-1 1.747639626404e-1 5.083785272356e-1 4.757499947384e-2 3.201359934395e-2 2.476672629066e-3 3.302566007717e-2 4.726100244513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985323430643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833105303344e-1 5.185094234511e-1 4.431049896620e-1 7.490157003817e-1 4.393501056594e-1 5.060590515138e-1 1.676588908351e-1 5.141800951080e-1 4.679981438216e-2 3.313433334673e-2 1.763522587496e-3 3.465299812333e-2 4.778397525822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994697252500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772055364667e-1 5.197503694106e-1 4.445696024626e-1 7.530283841682e-1 4.407925191899e-1 5.104087911400e-1 1.752915551496e-1 5.096033580470e-1 4.739559157192e-2 3.456521367784e-2 1.692969491670e-3 3.274982375954e-2 4.764353796391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010041072964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974567289582e-1 5.076702119948e-1 4.614988260134e-1 7.622121480625e-1 4.519856180087e-1 5.003714851938e-1 1.753953181590e-1 4.873068623113e-1 4.991431618509e-2 3.602967051922e-2 4.102594428255e-3 3.038043876550e-2 4.571685436461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993512160947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736414388401e-1 5.212410240913e-1 4.400904622117e-1 7.496828822125e-1 4.478141660612e-1 5.125533761955e-1 1.795982092143e-1 5.032505357664e-1 4.783115190934e-2 3.603651387415e-2 1.869403812108e-3 3.277347868774e-2 4.712951807080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019133122778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997830317002e-1 5.067569257333e-1 4.570199892345e-1 7.602330117500e-1 4.856914876275e-1 5.038664475517e-1 1.801740540326e-1 4.647039844705e-1 4.808648778325e-2 3.236006778511e-2 6.517319450932e-3 2.792294371706e-2 4.601737194167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987609316299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039962180276e-1 5.839549639080e-1 4.025965954016e-1 5.927617812561e-1 3.925563164093e-1 5.146409544049e-1 2.819789037308e-1 5.371142142661e-1 5.573359579872e-2 5.774175711063e-2 6.113474778182e-2 5.637987145629e-2 4.701939674686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016403864371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927543741902e-1 5.113888065819e-1 4.458515144502e-1 7.556944252971e-1 4.509667809976e-1 5.124573453516e-1 1.863412523056e-1 4.938003896738e-1 4.838064671645e-2 3.529125581314e-2 6.208634536428e-3 2.975150208671e-2 4.751693637028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920647303622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.157181586941e-1 5.861468848711e-1 4.283334365771e-1 5.488278732682e-1 4.033642722159e-1 5.254111177986e-1 2.411573418295e-1 5.452195793295e-1 5.166430795924e-2 4.012852522369e-2 4.182249083820e-2 4.783227609807e-2 4.502103891815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980437774218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.616624722175e-1 6.109115956919e-1 3.844801214658e-1 5.560205522411e-1 3.810136437820e-1 5.393491358957e-1 3.051871054683e-1 5.422343029553e-1 5.595202803816e-2 6.487759927633e-2 6.940374566748e-2 6.079699475772e-2 4.854847676088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033626496163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845686901305e-1 5.170609306501e-1 4.658067827438e-1 7.721243829362e-1 5.047774561487e-1 4.978847283765e-1 1.769429903478e-1 4.539426502228e-1 4.755350392998e-2 3.297092022182e-2 7.801421348351e-3 2.630596851105e-2 4.588607059587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990482837882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735012277433e-1 5.206119772509e-1 4.356487736695e-1 7.517787387386e-1 4.319871609491e-1 5.153026098510e-1 1.786356147834e-1 5.200501990200e-1 4.752852513771e-2 3.231646970536e-2 1.862901751738e-3 3.324725444130e-2 4.801138484008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986932289015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768612628052e-1 5.208417756308e-1 4.303043117726e-1 7.363196403872e-1 4.417315504097e-1 5.167121455335e-1 1.850495841043e-1 5.133988977561e-1 4.658031074493e-2 3.324638353054e-2 3.091335303199e-3 3.446711874004e-2 4.832797229702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989789164741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747099276230e-1 5.223043103950e-1 4.379819877989e-1 7.335458885758e-1 4.379727300517e-1 5.098086456440e-1 1.880050127669e-1 5.181658831194e-1 4.595338218720e-2 3.250093173163e-2 2.760619746677e-3 3.585821601845e-2 5.022162908281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991395272008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737895550444e-1 5.205189129328e-1 4.440735757017e-1 7.494758358707e-1 4.306435269463e-1 5.085756118125e-1 1.819036806889e-1 5.164741531714e-1 4.771670629205e-2 3.309543236248e-2 2.608749301695e-3 3.495485450854e-2 4.756467737505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993123418182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790687422154e-1 5.174152849747e-1 4.417856994856e-1 7.647827291318e-1 4.338567983082e-1 5.044789803805e-1 1.730615421122e-1 5.169067121500e-1 4.657958225197e-2 3.188755840017e-2 1.830140807512e-3 3.328652340334e-2 4.818312456024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994845516203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780792459747e-1 5.187317166970e-1 4.403377481592e-1 7.537028387665e-1 4.410935896168e-1 5.147318711398e-1 1.751078888207e-1 5.101704144302e-1 4.764921148227e-2 3.324099097151e-2 1.726666081143e-3 3.292788907053e-2 4.734544499282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997074580551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775411612212e-1 5.178422518416e-1 4.431317490854e-1 7.572964191953e-1 4.398911740261e-1 5.075712791613e-1 1.814737657940e-1 5.071867641391e-1 4.820790871138e-2 3.334723238593e-2 2.624162146009e-3 3.426931729990e-2 4.669139554358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016528212607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879798009635e-1 5.138292642418e-1 4.892626234674e-1 7.526888899793e-1 4.453989993101e-1 4.616551630381e-1 1.876509915797e-1 5.175882937590e-1 4.513731432060e-2 2.370566627900e-2 6.550048474499e-3 3.703767569187e-2 4.804348150172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003075405109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791943710788e-1 5.194540042825e-1 4.192976280953e-1 7.426089980923e-1 4.399100365013e-1 5.352673082493e-1 1.908549186671e-1 5.047832078587e-1 4.921356789312e-2 3.945524990366e-2 5.789599148606e-3 3.099166569013e-2 4.625484964826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987788873127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812780515879e-1 5.196214528062e-1 4.385682796157e-1 7.293008880068e-1 4.335736925632e-1 5.122949163185e-1 1.854700807980e-1 5.166839341290e-1 4.764826311966e-2 3.506714334058e-2 4.746080137103e-3 3.585649720060e-2 4.767959350357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013952894488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874323099465e-1 5.176821430911e-1 4.375080055439e-1 7.456241017814e-1 4.414357008389e-1 5.158889977236e-1 1.898579854011e-1 5.058861591399e-1 4.883928943311e-2 3.250482255320e-2 7.495833261981e-3 3.654167314584e-2 4.725587262748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.911064275558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.243085826258e-1 5.838361847161e-1 3.952181221013e-1 5.851969150417e-1 4.346400569678e-1 5.420347327801e-1 2.081662411237e-1 5.267307462541e-1 4.579766712970e-2 4.892806758594e-2 2.606823189344e-2 3.845039491915e-2 5.168833241929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010744192920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758659030401e-1 5.134411181617e-1 4.467782455492e-1 7.888463266484e-1 4.335953430847e-1 5.023718133952e-1 1.823385554828e-1 5.063206844991e-1 4.756161578866e-2 3.389596091468e-2 2.347918626649e-3 3.020504459774e-2 4.717566313149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951488852712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.384423550290e-1 5.611576703232e-1 4.134056480430e-1 6.556273740060e-1 4.057215187219e-1 5.272806192910e-1 2.077616726175e-1 5.520249942268e-1 4.863541226244e-2 3.805274240848e-2 1.554456759920e-2 3.904416898907e-2 4.879010919413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928665738150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952561834671e-1 6.054062309700e-1 4.029408024893e-1 5.717795673489e-1 3.931890775016e-1 5.563941773102e-1 2.200263985485e-1 5.593674995761e-1 5.168833670249e-2 4.291564024073e-2 2.999838941101e-2 5.068775932343e-2 4.901567526041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047338312287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830693752001e-1 5.100547998411e-1 4.956127033829e-1 8.057524643333e-1 4.550978732596e-1 4.558043002861e-1 1.823145586868e-1 4.990485654240e-1 4.651306903674e-2 2.675580397856e-2 8.183632667807e-3 3.069583626724e-2 4.843532992304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011569711044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873010774384e-1 5.107519308694e-1 4.478418096850e-1 7.826754362235e-1 4.471751242845e-1 5.014560919035e-1 1.753723059479e-1 4.965397199869e-1 4.804625072765e-2 3.530773640921e-2 2.730874887815e-3 2.939068430932e-2 4.698066837115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987727166877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764348994733e-1 5.212806050082e-1 4.422073220415e-1 7.403792514678e-1 4.390183865377e-1 5.115869416666e-1 1.737121626018e-1 5.144927016892e-1 4.746615336968e-2 3.308345471973e-2 1.926431767556e-3 3.902611833123e-2 4.711273820306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976840719129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731907701888e-1 5.262374271859e-1 4.422259903500e-1 7.153294463382e-1 4.420459920446e-1 5.123506172715e-1 1.811795946478e-1 5.124959522662e-1 4.843551115764e-2 3.441281796208e-2 2.496350418433e-3 3.973280896522e-2 4.670744033279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001435823120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793108600770e-1 5.142605016494e-1 4.488247204716e-1 7.723062512415e-1 4.365465914827e-1 5.004818164681e-1 1.868251313138e-1 5.024541343137e-1 4.818389062753e-2 3.236146780220e-2 3.190187077330e-3 3.066387969516e-2 4.602639089987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.932669163879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.271456886665e-1 5.754513121545e-1 3.935899398520e-1 6.175173189084e-1 4.334698043293e-1 5.513033226427e-1 2.043962429312e-1 5.282619821039e-1 4.649512703146e-2 4.514408415794e-2 2.205513533808e-2 3.679255275456e-2 5.104665300888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.913517028278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025565319859e-1 5.955920438678e-1 4.059041519979e-1 5.903906310089e-1 4.012734134650e-1 5.505356555675e-1 2.125151765438e-1 5.454307394946e-1 5.072181373519e-2 4.105082567301e-2 2.543116418346e-2 4.485312528250e-2 4.726175547258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979660877521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620142797896e-1 5.437656105513e-1 4.369485496027e-1 6.892385728373e-1 4.229311564011e-1 5.071659487848e-1 1.968151446698e-1 5.388173107977e-1 4.732258561885e-2 3.446686868540e-2 1.359924320986e-2 3.781780792442e-2 4.875779864774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993169029209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840939382000e-1 5.187531859623e-1 4.307554272795e-1 7.391095205234e-1 4.432152569159e-1 5.187894492180e-1 1.873091620488e-1 5.017824586885e-1 4.809211715920e-2 3.730598470648e-2 6.996506106857e-3 3.040951197181e-2 4.655651042775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995301008363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737014134222e-1 5.179065959901e-1 4.347995100638e-1 7.632648572032e-1 4.388393611922e-1 5.110854012209e-1 1.818251083773e-1 5.124524083505e-1 4.697145991903e-2 3.166145272989e-2 2.012589749760e-3 3.329524089914e-2 4.748560924546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996469137039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803388616252e-1 5.230742202364e-1 4.295778823264e-1 7.217183189271e-1 4.276504569225e-1 5.237513353803e-1 1.963373325333e-1 5.202724083575e-1 4.839621397768e-2 3.090280516027e-2 9.034323701958e-3 3.829685452071e-2 4.711812336967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985352223280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869879981949e-1 5.195139515833e-1 4.458180709093e-1 7.233134683443e-1 4.318970934581e-1 5.076530821815e-1 1.822631290412e-1 5.179439309185e-1 4.766075849471e-2 3.278185441459e-2 5.331483993474e-3 3.658627628995e-2 4.760112545613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991395708377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792365636614e-1 5.190721064069e-1 4.428681118391e-1 7.546518342453e-1 4.428014464203e-1 5.028800559197e-1 1.767333794351e-1 5.099774403713e-1 4.573839288829e-2 3.252401935121e-2 2.449400842758e-3 3.330774614266e-2 4.915521085308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963718353803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.736077828937e-1 5.992618032847e-1 4.019703318269e-1 5.661460200262e-1 3.753105816077e-1 5.186326089165e-1 2.831289602980e-1 5.723748260554e-1 5.383109582054e-2 5.151636861696e-2 5.982897684918e-2 5.934919491036e-2 4.875980269666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016710848678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826478574823e-1 5.153653644094e-1 4.530249155109e-1 7.466269560848e-1 4.481357463536e-1 5.152917491796e-1 1.899236025787e-1 5.002757628398e-1 4.836603711602e-2 3.368765520392e-2 6.083256980368e-3 2.958399302800e-2 4.769795191061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996705227207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718161961948e-1 5.206611706905e-1 4.419214701096e-1 7.570693043364e-1 4.381050807900e-1 5.142369966583e-1 1.790352099415e-1 5.093701445548e-1 4.837038082827e-2 3.551612420681e-2 1.658133047665e-3 3.210451014831e-2 4.684050569996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998287341049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832800526536e-1 5.153273014196e-1 4.501390097324e-1 7.639486727599e-1 4.397955012676e-1 5.052877508690e-1 1.713364584147e-1 5.043232499673e-1 4.822172219161e-2 3.581215362956e-2 1.731939953058e-3 3.290150949001e-2 4.618201870032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988578416335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723592738892e-1 5.227272832599e-1 4.383870995075e-1 7.414317977396e-1 4.450563527854e-1 5.155172108300e-1 1.835567071504e-1 5.034005932499e-1 4.856774536116e-2 3.545216040889e-2 2.949921060961e-3 3.267978005644e-2 4.649249103571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016621476577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866024500262e-1 5.116131749657e-1 4.590922671410e-1 7.565348193241e-1 4.411929481577e-1 5.136361585225e-1 1.852248760895e-1 4.968381335444e-1 5.017786508066e-2 3.532470876140e-2 5.279231373209e-3 2.969999475603e-2 4.540484883428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005822835115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796507782354e-1 5.168567683873e-1 4.531843555687e-1 7.606635118204e-1 4.392561932095e-1 5.118185263005e-1 1.749196480371e-1 5.025689364286e-1 4.984298279325e-2 3.719562644129e-2 1.682134055377e-3 3.307687734301e-2 4.510649649460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996065130552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813117550785e-1 5.166033674338e-1 4.441287613982e-1 7.672278378637e-1 4.426655962833e-1 5.035849906241e-1 1.712609884323e-1 5.067929368240e-1 4.718032688030e-2 3.382445033519e-2 1.964870724571e-3 3.225301862074e-2 4.726623005352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019440058424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808386444199e-1 5.173173941530e-1 4.419737952001e-1 7.459136082441e-1 4.928100387688e-1 5.122491732421e-1 1.912501232738e-1 4.737636467977e-1 4.790342579864e-2 3.477004847289e-2 6.938219904366e-3 2.723998873169e-2 4.647195141721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993434816119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764170599100e-1 5.192803109005e-1 4.341063448968e-1 7.479388089672e-1 4.335195655262e-1 5.170428442725e-1 1.821490347372e-1 5.174535663484e-1 4.749214992333e-2 3.247255232547e-2 2.118567457008e-3 3.474322678116e-2 4.870078407371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994470733731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758779590572e-1 5.223366960437e-1 4.426900285207e-1 7.424992331031e-1 4.412287175177e-1 5.107788198129e-1 1.756534483683e-1 5.167439346538e-1 4.743943412388e-2 3.385618980874e-2 2.042480980470e-3 3.474980883041e-2 4.857398291047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997235002730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753941237157e-1 5.187140231916e-1 4.359391976293e-1 7.552715727591e-1 4.375551511121e-1 5.133725646140e-1 1.826799409341e-1 5.134627492543e-1 4.780371799118e-2 3.354572793414e-2 2.379501032071e-3 3.384684858270e-2 4.726988398030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016397942216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.119745069151e-1 5.699352906803e-1 4.056821298267e-1 6.090353235024e-1 3.893747029175e-1 5.366590086867e-1 3.010306136445e-1 4.993232998986e-1 5.404972286666e-2 6.173510990951e-2 6.536466033323e-2 5.963549615841e-2 5.259807687652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993825082672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956461137279e-1 5.786236448338e-1 3.744006742205e-1 6.057133304513e-1 3.996936866112e-1 5.535069985271e-1 2.987953881613e-1 5.017065917627e-1 5.191862723997e-2 6.704903316268e-2 5.809614271580e-2 5.204445684632e-2 5.663039441091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016659241190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889471718997e-1 5.099160157871e-1 4.489452848674e-1 7.598846143033e-1 4.439859972375e-1 4.962518051002e-1 1.857344248845e-1 5.198849195794e-1 4.739757384977e-2 2.804778769041e-2 4.061559898545e-3 3.503352511064e-2 4.856856098135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992606441319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745832227719e-1 5.196262066706e-1 4.493833093176e-1 7.569901620759e-1 4.383389836620e-1 5.043081485617e-1 1.774062013568e-1 5.070770532706e-1 4.907085461808e-2 3.234316992802e-2 2.556448260940e-3 3.427577241497e-2 4.664690841021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015352852117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863686004128e-1 5.109806539284e-1 4.465467966208e-1 7.840239371350e-1 4.445515957804e-1 4.849016130510e-1 1.788685501833e-1 5.157488598108e-1 4.565370451506e-2 2.666484713314e-2 2.099270313686e-3 3.762748630478e-2 5.131693692786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008474130563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926433015711e-1 5.108842595439e-1 4.352786451130e-1 7.568010558876e-1 4.699384549311e-1 5.198870450450e-1 1.777397923432e-1 4.837907486722e-1 4.872831517157e-2 3.450178011059e-2 3.731591372368e-3 2.776159069574e-2 4.678755010537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993735551062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767285713623e-1 5.196024651419e-1 4.476790456838e-1 7.531335559435e-1 4.368336659900e-1 5.067464908552e-1 1.774881492112e-1 5.108690711638e-1 4.840567700940e-2 3.358283288055e-2 2.159749392711e-3 3.378725560299e-2 4.671902082478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994572679935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804211697100e-1 5.187731536027e-1 4.470822584061e-1 7.498223756976e-1 4.473291663535e-1 5.072454898493e-1 1.756307854784e-1 5.046463704638e-1 4.890155314603e-2 3.319865070970e-2 2.756418052633e-3 3.152080956677e-2 4.724447889897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975600665884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999180604345e-1 5.803579159750e-1 3.966140541257e-1 5.855621724975e-1 3.897031155315e-1 5.491920683969e-1 2.935547870519e-1 5.038715786057e-1 5.244868967711e-2 5.599819660912e-2 6.183385654417e-2 5.609101917282e-2 5.045515126176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004446425235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840921037078e-1 5.155977514315e-1 4.260305660809e-1 7.392410641659e-1 4.636477897820e-1 5.277333721414e-1 1.844512824488e-1 4.966191430199e-1 4.885225367531e-2 3.573496289470e-2 4.208714822401e-3 3.005785486176e-2 4.817956620282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990420324350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732200621150e-1 5.215688111176e-1 4.367416113887e-1 7.522237087451e-1 4.444684403757e-1 5.091621535898e-1 1.786392960412e-1 5.107527890452e-1 4.707365003921e-2 3.178366951491e-2 2.204648127405e-3 3.446574867226e-2 4.811573557786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992660438495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782518247729e-1 5.177831311556e-1 4.495239112255e-1 7.588190905640e-1 4.364141147992e-1 4.997562539844e-1 1.796238695925e-1 5.104047200331e-1 4.746053644645e-2 3.173777159690e-2 2.911864139453e-3 3.326918727154e-2 4.670416291372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012344762482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953274257789e-1 5.122454260346e-1 4.504390509671e-1 7.419448767691e-1 4.852282677035e-1 5.034045551210e-1 1.838557158337e-1 4.780077873729e-1 4.641762837485e-2 3.564440005783e-2 6.038419376586e-3 2.690653708987e-2 4.688467200182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010128081581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047567649778e-1 5.741106075029e-1 3.848130609873e-1 6.100728138743e-1 4.017039107073e-1 5.404502003616e-1 2.982302439938e-1 5.006239734608e-1 5.088470392180e-2 6.797234201828e-2 6.162050434236e-2 5.636460028580e-2 5.852435514665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017063266990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935004759462e-1 5.088122838462e-1 4.563579823657e-1 7.608407382223e-1 4.516947383112e-1 4.866642631928e-1 1.809104441377e-1 5.166531525649e-1 4.650515717835e-2 2.646019260593e-2 3.888537134249e-3 3.606763771971e-2 4.870766376478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999441942345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733714051273e-1 5.197454746590e-1 4.441011325340e-1 7.610778911396e-1 4.401186801888e-1 5.062617405945e-1 1.801139802235e-1 5.080487196745e-1 4.791817242589e-2 3.405849057629e-2 2.314280927118e-3 3.499453693329e-2 4.731743734109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991023149039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772858288137e-1 5.189409000696e-1 4.386533099167e-1 7.571014493027e-1 4.440022728500e-1 5.142596195555e-1 1.739011533426e-1 5.047931577269e-1 4.770027403318e-2 3.343821198088e-2 2.040913739466e-3 3.214529681257e-2 4.676076089502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001470688313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779344236635e-1 5.167229450051e-1 4.397104779433e-1 7.656227385984e-1 4.405716096675e-1 5.086776287202e-1 1.793839060694e-1 5.091220207114e-1 4.730489728418e-2 3.277563614458e-2 2.041028789611e-3 3.373490978759e-2 4.786846592818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999528496712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726406587828e-1 5.205753267467e-1 4.538691212235e-1 7.518637547567e-1 4.385283290389e-1 5.006857861361e-1 1.786138493010e-1 5.142266362868e-1 4.725830190731e-2 3.452821176770e-2 2.499412032474e-3 3.676770533164e-2 4.747140340066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019654876797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961261133654e-1 5.059190880626e-1 4.673319214172e-1 7.731920580391e-1 4.443448970616e-1 4.750635151436e-1 1.782754165344e-1 5.193922494246e-1 4.541986301776e-2 2.597989791397e-2 3.991872727512e-3 3.558804776893e-2 4.902993632035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994277902360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819962367311e-1 5.177021570600e-1 4.412700230832e-1 7.519628610373e-1 4.511516452801e-1 5.032461924668e-1 1.767269212947e-1 5.057962151945e-1 4.605288339792e-2 3.288981214312e-2 2.736133988592e-3 3.420755307262e-2 4.853926761005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992787511136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843275821867e-1 5.159121005095e-1 4.454440623718e-1 7.603566079549e-1 4.412699233594e-1 5.075701487280e-1 1.701650994231e-1 5.064788987942e-1 4.820816701645e-2 3.202976784100e-2 2.005437417273e-3 3.252332372965e-2 4.649639180428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999178442889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774222801401e-1 5.180929332689e-1 4.514251169482e-1 7.540440941933e-1 4.337608588412e-1 5.055917830669e-1 1.770937009721e-1 5.158521429795e-1 4.775684248175e-2 3.261484725673e-2 2.097417625263e-3 3.606439730679e-2 4.736202780800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997437577049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748064847842e-1 5.199289918743e-1 4.382809202547e-1 7.582381188858e-1 4.432038468345e-1 5.100060762333e-1 1.760929783966e-1 5.133607483724e-1 4.729380641227e-2 3.286283765420e-2 1.756925954404e-3 3.358469209480e-2 4.802114929737e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.022704322543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.273798262263e0 3.699428951638e-1 1.218860664615e0 1.121454770207e0 1.887062084314e0 1.164605048652e-1 6.867154209600e-2 -7.910313011110e-2 5.047803716632e-3 1.662157363442e-2 1.146356287139e-2 9.340082283729e-3 3.083706624795e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.918408862244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.097425163570e0 4.633646281395e-1 1.623537826991e0 1.155764600655e0 1.237742321048e0 3.143087872985e-2 9.606760386933e-2 1.572412889922e-1 5.477226830352e-3 1.226935335163e-2 1.588959122468e-2 1.605478955681e-2 6.143589285969e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.942379552702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.144103734089e0 4.390258035116e-1 1.632262053925e0 1.151210652564e0 1.283849703855e0 2.295064582508e-2 8.616057709721e-2 1.299796522172e-1 4.922986844803e-3 1.185961242156e-2 1.490454982855e-2 1.545988592155e-2 5.689694600787e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.103962908466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.424322963166e0 2.849078397470e-1 1.349045475535e0 1.121268505684e0 1.912712623598e0 3.750325494993e-2 3.931201998606e-2 -1.032200388036e-1 3.997900748468e-3 1.424551980355e-2 9.581838228372e-3 7.894229035713e-3 2.390776787255e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.235898929394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.767483894511e0 1.021619125532e-1 1.646069578500e0 1.280409526707e0 1.686228900613e0 -9.607324915443e-2 -7.453985274736e-2 -1.008588233839e-1 2.015958052096e-3 8.452070398204e-3 5.411185742429e-3 6.973231152557e-3 2.164596449774e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.261195906190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.841609132120e0 5.761262691781e-2 1.669001788845e0 1.257435788747e0 1.739315521525e0 -1.186503458283e-1 -8.076098741484e-2 -1.232145312735e-1 1.323957963818e-3 6.329466821200e-3 4.189913088445e-3 5.559642128699e-3 1.443932549833e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968892822464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195195114521e0 4.134659211220e-1 1.145173962706e0 1.132169187228e0 1.860490152569e0 1.527178343486e-1 8.074887291024e-2 -5.894931567096e-2 4.768838873318e-3 1.719674282037e-2 1.281053473617e-2 9.501323353530e-3 3.603652947329e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.953959332935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.151350789727e0 4.362071455666e-1 1.639630627787e0 1.133217635882e0 1.325316256084e0 1.355180218019e-2 9.028346180134e-2 1.125057793002e-1 4.353624173036e-3 1.204902958028e-2 1.396206326969e-2 1.628135525726e-2 5.249762326501e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972904041661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204464431983e0 4.089089911607e-1 1.175775208197e0 1.106699118402e0 1.844699436834e0 1.564319873325e-1 8.259261005682e-2 -5.543904771840e-2 5.269522655697e-3 1.681693009592e-2 1.347159282331e-2 9.467180212852e-3 3.746079625902e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.026108496226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.299459668587e0 3.603003941615e-1 1.661470794062e0 1.120480188123e0 1.432145995540e0 -1.433127216311e-2 6.889628828732e-2 5.072134296611e-2 4.116728122600e-3 1.100150550378e-2 1.140078769993e-2 1.514985535901e-2 5.296219976533e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970384264843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187095128106e0 4.170562588271e-1 1.684105616937e0 1.120977696373e0 1.328967347458e0 -3.028474319299e-3 8.171573709705e-2 1.034564448525e-1 4.311374995388e-3 1.144377510785e-2 1.355727705874e-2 1.553291570045e-2 5.193166649258e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951384338273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.156602123943e0 4.331470105559e-1 1.665722142871e0 1.117496628105e0 1.311894525005e0 7.597583875168e-3 8.696095757243e-2 1.212275548557e-1 4.341850409186e-3 1.177010178569e-2 1.421275664765e-2 1.548012873808e-2 4.930973909169e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996962874171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238263974298e0 3.890030043625e-1 1.701798958415e0 1.106702104849e0 1.367275861508e0 -1.723369587721e-2 7.387610138166e-2 8.975507979857e-2 4.156279284114e-3 1.097820431968e-2 1.286043498059e-2 1.460882333502e-2 4.917743516928e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977202635521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208265074770e0 4.064544391062e-1 1.696536183084e0 1.112418071610e0 1.330391581302e0 -8.546990940688e-3 8.133415251981e-2 1.017591837550e-1 4.061136079660e-3 1.131516925542e-2 1.315538246686e-2 1.519017971168e-2 4.869072801404e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.058202779473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.333029034964e0 3.337858624210e-1 1.739576434335e0 1.140892930613e0 1.429974430971e0 -4.615622545257e-2 5.604863404802e-2 2.992572166019e-2 3.013622135586e-3 9.958516606560e-3 1.100574473623e-2 1.334552486191e-2 3.802547573481e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991442317981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228567689252e0 3.943915267772e-1 1.191283679105e0 1.119426980035e0 1.856004130828e0 1.397433934064e-1 7.855616642464e-2 -6.399292960229e-2 5.398935162878e-3 1.649239071121e-2 1.257869116801e-2 9.321196224087e-3 3.670468489040e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.173255014372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.428673454927e0 2.635818925537e-1 1.614748653769e0 1.198274605975e0 1.818800613444e0 -9.364873329015e-2 4.089665389850e-2 -1.309948501676e-1 2.103707200565e-3 1.084497246052e-2 1.008132130680e-2 8.573395135379e-3 1.319327159215e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.919972358827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.109159775248e0 4.579419096977e-1 1.633183391703e0 1.118762059641e0 1.275073659300e0 2.636154407024e-2 1.023225299075e-1 1.432108037078e-1 5.014603566889e-3 1.245439122361e-2 1.463154528779e-2 1.608156583349e-2 5.774579639732e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.326393018848e-2" y3="-4.018797862618e-2" z3="9.471385372987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.177145975417e0" y3="6.689366909902e-1" z3="9.565172549075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185331415132e0" y3="2.117891513692e0" z3="-1.175339477161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.345862675423e-2" y3="2.873523528083e0" z3="8.528102385362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533692442841e0" y3="-1.787534227306e-2" z3="1.424710714890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281227153500e0" y3="6.647030300286e-1" z3="-9.618571119802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297946879993e0" y3="2.159762629873e0" z3="-7.424718596119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524892981332e0" y3="2.835107416334e0" z3="2.843488409271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945910142012e0" y3="-2.306946317214e-2" z3="1.697912445734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726634048724e0" y3="6.994417749105e-1" z3="2.040949035252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714224755578e0" y3="2.102803226189e0" z3="2.105016490615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929107029086e0" y3="2.859195034902e0" z3="-5.561068300065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392409255848e0" y3="-2.913069594322e-2" z3="2.958309546474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187223664743e0" y3="6.637906617150e-1" z3="8.117639325723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.225478652268e0" y3="2.113324596988e0" z3="-1.263942509517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.433010948749e0" y3="2.844675385676e0" z3="1.337395504308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.889922878705e0" y3="-1.785132975949e-2" z3="1.550140827783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.670286758922e0" y3="7.317564915346e-1" z3="-2.337531447148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629773906116e0" y3="2.137940433609e0" z3="2.259254783503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839666497690e0" y3="2.861628837458e0" z3="3.624558075010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229118055893e1" y3="-1.308702086273e-2" z3="1.783525737782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107664470002e1" y3="6.905733397127e-1" z3="2.585616256794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107106019051e1" y3="2.129405374814e0" z3="3.368034540636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227850440954e1" y3="2.869289347351e0" z3="2.483088369507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471725487643e1" y3="-1.771666440585e-3" z3="4.177983269324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350550704401e1" y3="6.920707577698e-1" z3="1.236031211687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350199195631e1" y3="2.119999633416e0" z3="-9.786237721555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477588020829e1" y3="2.887848996457e0" z3="2.371745250984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724847515388e1" y3="2.289894224692e-2" z3="-2.227611792142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595169800977e1" y3="7.721564177885e-1" z3="-1.924842428893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599948341743e1" y3="2.168959932942e0" z3="1.879221149694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719545078366e1" y3="2.864074597225e0" z3="2.541332850991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967274325633e1" y3="8.239459930867e-3" z3="1.239826670232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846134305638e1" y3="7.433452698887e-1" z3="1.118197218641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841643975961e1" y3="2.113778854021e0" z3="1.891517718044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964924383473e1" y3="2.858390170395e0" z3="-4.862043869032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.850662614158e-2" y3="4.228180742627e0" z3="1.500155327602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206707038555e0" y3="4.971769945897e0" z3="1.878224871210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206944835357e0" y3="6.397945319375e0" z3="2.575548469092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.116898547773e-2" y3="7.085380572452e0" z3="2.350449799320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509161392709e0" y3="4.255698098867e0" z3="2.929890884169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269733783889e0" y3="4.977126239409e0" z3="2.084478866048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264366923411e0" y3="6.363686156635e0" z3="2.013938434327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475270919939e0" y3="7.100845117497e0" z3="2.210773548932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946911886286e0" y3="4.284476191452e0" z3="2.099710697957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730154190402e0" y3="4.960031798809e0" z3="3.241553776095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730547376704e0" y3="6.390267644403e0" z3="3.071715154168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921026179059e0" y3="7.065505580330e0" z3="1.950017224328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416466025849e0" y3="4.249164543381e0" z3="1.734912537730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170003546773e0" y3="4.957004956475e0" z3="2.244507253108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162419700786e0" y3="6.385424566399e0" z3="2.242126042821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376649725061e0" y3="7.054629459924e0" z3="1.167862671530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839637684154e0" y3="4.266464363759e0" z3="3.101158440183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613744271655e0" y3="4.976943926281e0" z3="2.334415790679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596888996524e0" y3="6.388280695172e0" z3="1.808032697282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841512702452e0" y3="7.078102383939e0" z3="1.421923709224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228603639251e1" y3="4.275551551848e0" z3="2.688819771182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106155064706e1" y3="4.984432720760e0" z3="2.882289334640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104213058265e1" y3="6.418083398800e0" z3="2.431853729969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229120576159e1" y3="7.118459261083e0" z3="2.833922939311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476131251051e1" y3="4.308552905390e0" z3="2.087950172647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354110202428e1" y3="5.004130003639e0" z3="2.581667218925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353629869752e1" y3="6.406460027827e0" z3="3.070339771204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477027310184e1" y3="7.096257290559e0" z3="2.708638618848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721104491485e1" y3="4.293535988900e0" z3="1.850592305258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598381383880e1" y3="4.983885873025e0" z3="1.844545600807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596691321325e1" y3="6.368154351549e0" z3="1.608793708470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715792721843e1" y3="7.144463990200e0" z3="-1.415714714374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968133029485e1" y3="4.294577271053e0" z3="1.337337477135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843961329229e1" y3="4.949395495434e0" z3="1.549009103304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848314995449e1" y3="6.377795636918e0" z3="-1.762232327850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971318217538e1" y3="7.115463188286e0" z3="1.848495127849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.016906723469e-3" y3="8.497364858471e0" z3="1.258256972495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213024799476e0" y3="9.221339869128e0" z3="2.201045898813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232766773193e0" y3="1.064834089034e1" z3="1.990407860033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.478338272392e-3" y3="1.137109800654e1" z3="1.145960168906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390268669200e0" y3="8.473549648991e0" z3="2.174841812865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220108167258e0" y3="9.192709879091e0" z3="-1.996696932839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256407162688e0" y3="1.067027766214e1" z3="-1.087857478546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514066645771e0" y3="1.138262940617e1" z3="1.951645688250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852401071568e0" y3="8.490182356113e0" z3="-1.931439242920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.611451713906e0" y3="9.230569772772e0" z3="-3.547598155807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710368644713e0" y3="1.066406309215e1" z3="2.479414832568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916023503113e0" y3="1.135165146861e1" z3="2.331619525742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381046229931e0" y3="8.503051581407e0" z3="-1.975929956125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.068413210039e0" y3="9.266702869356e0" z3="-2.895622120571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131599685217e0" y3="1.066036852745e1" z3="8.745585102005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.343438593926e0" y3="1.133269388817e1" z3="1.946902719378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799879922399e0" y3="8.523803493167e0" z3="-9.036170906180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591037955294e0" y3="9.250663999881e0" z3="1.422881233946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589848778472e0" y3="1.062155673362e1" z3="2.016757734130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818485888923e0" y3="1.133795944239e1" z3="2.155498869275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229502162052e1" y3="8.495656171487e0" z3="1.184244529920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111375998321e1" y3="9.270078042957e0" z3="-1.347199398098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107185364670e1" y3="1.069338816972e1" z3="1.046243177192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227514669119e1" y3="1.137979022682e1" z3="8.640289145764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477886516033e1" y3="8.515937101306e0" z3="2.512107565623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352593475414e1" y3="9.171220558582e0" z3="-7.798696754757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352044679223e1" y3="1.068128651754e1" z3="-1.527445633210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477407739769e1" y3="1.137861971822e1" z3="1.016374821074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720390847420e1" y3="8.564626497666e0" z3="2.014708256866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596691859163e1" y3="9.249653062300e0" z3="2.662204605091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597557877496e1" y3="1.067357825636e1" z3="2.032475654423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721163819138e1" y3="1.138697932510e1" z3="1.593246793557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968172604369e1" y3="8.514877894464e0" z3="2.304533312795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843056749499e1" y3="9.238062899367e0" z3="2.372760033815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842951820275e1" y3="1.066256376734e1" z3="2.217922526485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966495772281e1" y3="1.135876226200e1" z3="1.946563779435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.856225864562e-3" y3="1.277352984898e1" z3="9.105086646338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209278405366e0" y3="1.348769329571e1" z3="2.112127785447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194479630580e0" y3="1.489928296890e1" z3="1.481181883209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.663233378671e-3" y3="1.563799753493e1" z3="-2.490057820357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505474950866e0" y3="1.278724504608e1" z3="2.090020655346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271376955951e0" y3="1.349358381333e1" z3="-7.939673377061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.309163492578e0" y3="1.489729298298e1" z3="-1.911267439779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483344989745e0" y3="1.562983787730e1" z3="2.530223887101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924166774220e0" y3="1.276320116842e1" z3="2.608128822537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723049889185e0" y3="1.348918868693e1" z3="2.585081599489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691260961732e0" y3="1.492631645145e1" z3="2.941693377995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923926408563e0" y3="1.559710035704e1" z3="2.714236505178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369351435038e0" y3="1.276464612051e1" z3="2.636143849811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147865628079e0" y3="1.346642020280e1" z3="2.668184648156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160456012936e0" y3="1.488895619630e1" z3="2.772507606051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399325619348e0" y3="1.555448389781e1" z3="2.295065927991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832152705605e0" y3="1.272431982545e1" z3="2.265966449677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606601672725e0" y3="1.343927691177e1" z3="2.742326526215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603213227758e0" y3="1.484625438472e1" z3="2.453303809158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834656479432e0" y3="1.555566979705e1" z3="-4.404700054886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228275763291e1" y3="1.277375696551e1" z3="1.653167343246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104436691682e1" y3="1.343518426772e1" z3="1.464333145355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107408930668e1" y3="1.484221085303e1" z3="8.201921548571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228412809214e1" y3="1.554687408252e1" z3="2.364933890560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474700242914e1" y3="1.279588953222e1" z3="1.484160381103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351475020362e1" y3="1.348345086187e1" z3="2.088622491009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351483667021e1" y3="1.488508494692e1" z3="2.566483223158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475936198561e1" y3="1.561842044074e1" z3="2.358543215047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722704430194e1" y3="1.281493366809e1" z3="7.022184266150e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600706988178e1" y3="1.352461301461e1" z3="4.387400292894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599225554927e1" y3="1.493035230816e1" z3="2.402704119429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722994675684e1" y3="1.563969888854e1" z3="2.687367179168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967131607237e1" y3="1.278628993256e1" z3="1.999067873155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846933247646e1" y3="1.349977862542e1" z3="1.800118344048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847606972820e1" y3="1.490421638425e1" z3="2.427666164227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970162308747e1" y3="1.560150055588e1" z3="2.261015312685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960727614945e-2" y3="1.710181456142e1" z3="-1.589654752884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232518279729e0" y3="1.774388965872e1" z3="9.996252139288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240499985995e0" y3="1.913260115199e1" z3="1.091036457524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.272861091578e-2" y3="1.983861542237e1" z3="7.413893510334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486637251330e0" y3="1.702979132050e1" z3="1.912974900825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273638551329e0" y3="1.776381663458e1" z3="3.682057916801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264965234638e0" y3="1.913630932935e1" z3="7.611234400978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511174101373e0" y3="1.984448464659e1" z3="1.419421049825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898297275537e0" y3="1.700571810331e1" z3="2.120270672548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710410111693e0" y3="1.773440126613e1" z3="1.839736078189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745565749191e0" y3="1.915033944795e1" z3="9.242836653020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960753954364e0" y3="1.984957873706e1" z3="8.375387290172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441282503291e0" y3="1.695183843949e1" z3="-2.157469147296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.032007168709e0" y3="1.775932687349e1" z3="-1.691898012429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157296993792e0" y3="1.913894570522e1" z3="-6.627259118038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397434072931e0" y3="1.982313427394e1" z3="-2.308025191508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846074062096e0" y3="1.702036689664e1" z3="5.493187155570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639052351634e0" y3="1.772287440598e1" z3="5.813021924327e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638660973546e0" y3="1.912814168778e1" z3="2.593967023554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871729722398e0" y3="1.984053734006e1" z3="8.607020406450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220404426402e1" y3="1.693465500170e1" z3="-1.057728225624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103454400295e1" y3="1.771715255528e1" z3="1.514927105787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108983151792e1" y3="1.912768084416e1" z3="3.901100133618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231547982176e1" y3="1.984670143605e1" z3="4.321949407256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478880750802e1" y3="1.703091218584e1" z3="1.437087356975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356612476232e1" y3="1.773183211458e1" z3="-2.728737965821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354377658900e1" y3="1.915937662756e1" z3="-5.889234197601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473646244678e1" y3="1.985893312847e1" z3="2.918539762420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722339970106e1" y3="1.704462772749e1" z3="2.201607027408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599226994027e1" y3="1.774864507512e1" z3="1.717573060288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599646254883e1" y3="1.917009057328e1" z3="4.777821591170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719902632126e1" y3="1.984208873255e1" z3="-6.944476830858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969341427631e1" y3="1.703772107485e1" z3="1.734750828912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845680307226e1" y3="1.775776972596e1" z3="1.816795580707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844742064969e1" y3="1.918282850674e1" z3="9.299021237424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968110921233e1" y3="1.986115926532e1" z3="1.120063917855e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.021165919451e-1" y3="1.634427478225e1" z3="-1.518736388231e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.789987203831e0" y3="1.718911315793e1" z3="-1.359395464455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301065372263e1" y3="1.726979129047e1" z3="-1.397367584617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.446349338259e0" y3="1.421850695152e1" z3="-1.487470479050e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.030261118216e1" y3="1.459839450355e1" z3="-1.457565341309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.679545824426e1" y3="1.385437282839e1" z3="-1.580497095881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.248423934557e0" y3="9.949878191540e0" z3="-1.404549400987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.835148608198e0" y3="8.838511749509e0" z3="-1.428036714383e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352530028489e1" y3="9.863481846753e0" z3="-1.335755999249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105511566537e0" y3="8.877194252241e0" z3="-1.341025013172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041872271135e1" y3="8.882796792260e0" z3="-1.345820437763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784612507552e1" y3="6.817858216217e0" z3="-1.357132142729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.857015923937e0" y3="2.514852715920e0" z3="-1.367895380235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.531594982567e0" y3="2.484755624623e0" z3="-1.354499550764e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405113374277e1" y3="2.496427091628e0" z3="-1.340284490080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288137009416e0" y3="1.507341079039e0" z3="-1.295496078183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.823333766061e0" y3="1.013326081092e0" z3="-1.543808850604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661161786227e1" y3="4.821625376511e-1" z3="-1.353294384473e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0233,-.0402,.0947;-1.1771,.6689,.0957;-1.1853,2.1179,-.1175;.0535,2.8735,.0853;2.5337,-.0179,.1425;1.2812,.6647,-.0962;1.2979,2.1598,-.0742;2.5249,2.8351,.2843;4.9459,-.0231,.1698;3.7266,.6994,.2041;3.7142,2.1028,.2105;4.9291,2.8592,-.0556;7.3924,-.0291,.0296;6.1872,.6638,.0812;6.2255,2.1133,-.1264;7.433,2.8447,.1337;9.8899,-.0179,.155;8.6703,.7318,-.2338;8.6298,2.1379,.2259;9.8397,2.8616,.3625;12.2912,-.0131,.1784;11.0766,.6906,.2586;11.0711,2.1294,.3368;12.2785,2.8693,.2483;14.7173,-.0018,.0418;13.5055,.6921,.1236;13.502,2.12,-.0979;14.7759,2.8878,.0237;17.2485,.0229,-.2228;15.9517,.7722,-.1925;15.9995,2.169,.1879;17.1955,2.8641,.2541;19.6727,.0082,.124;18.4613,.7433,.1118;18.4164,2.1138,.1892;19.6492,2.8584,-.0486;.0285,4.2282,.15;-1.2067,4.9718,.1878;-1.2069,6.3979,.2576;.0312,7.0854,.235;2.5092,4.2557,.293;1.2697,4.9771,.2084;1.2644,6.3637,.2014;2.4753,7.1008,.2211;4.9469,4.2845,.21;3.7302,4.96,.3242;3.7305,6.3903,.3072;4.921,7.0655,.195;7.4165,4.2492,.1735;6.17,4.957,.2245;6.1624,6.3854,.2242;7.3766,7.0546,.1168;9.8396,4.2665,.3101;8.6137,4.9769,.2334;8.5969,6.3883,.1808;9.8415,7.0781,.1422;12.286,4.2756,.2689;11.0616,4.9844,.2882;11.0421,6.4181,.2432;12.2912,7.1185,.2834;14.7613,4.3086,.2088;13.5411,5.0041,.2582;13.5363,6.4065,.307;14.7703,7.0963,.2709;17.211,4.2935,.1851;15.9838,4.9839,.1845;15.9669,6.3682,.1609;17.1579,7.1445,-.1416;19.6813,4.2946,.1337;18.4396,4.9494,.1549;18.4831,6.3778,-.1762;19.7132,7.1155,.1848;-.004,8.4974,.1258;-1.213,9.2213,.2201;-1.2328,10.6483,.199;-.0065,11.3711,.1146;2.3903,8.4735,.2175;1.2201,9.1927,-.1997;1.2564,10.6703,-.1088;2.5141,11.3826,.1952;4.8524,8.4902,-.1931;3.6115,9.2306,-.0035;3.7104,10.6641,.2479;4.916,11.3517,.2332;7.381,8.5031,-.1976;6.0684,9.2667,-.2896;6.1316,10.6604,.0875;7.3434,11.3327,.1947;9.7999,8.5238,-.0904;8.591,9.2507,.1423;8.5898,10.6216,.2017;9.8185,11.338,.2155;12.295,8.4957,.1184;11.1138,9.2701,-.1347;11.0719,10.6934,.1046;12.2751,11.3798,.0864;14.7789,8.5159,.2512;13.5259,9.1712,-.078;13.5204,10.6813,-.1527;14.7741,11.3786,.1016;17.2039,8.5646,.2015;15.9669,9.2497,.2662;15.9756,10.6736,.2032;17.2116,11.387,.1593;19.6817,8.5149,.2305;18.4306,9.2381,.2373;18.4295,10.6626,.2218;19.665,11.3588,.1947;.0059,12.7735,.0911;-1.2093,13.4877,.2112;-1.1945,14.8993,.1481;.0047,15.638,-.249;2.5055,12.7872,.209;1.2714,13.4936,-.0794;1.3092,14.8973,-.1911;2.4833,15.6298,.253;4.9242,12.7632,.2608;3.723,13.4892,.2585;3.6913,14.9263,.2942;4.9239,15.5971,.2714;7.3694,12.7646,.2636;6.1479,13.4664,.2668;6.1605,14.889,.2773;7.3993,15.5545,.2295;9.8322,12.7243,.2266;8.6066,13.4393,.2742;8.6032,14.8463,.2453;9.8347,15.5557,-.044;12.2828,12.7738,.1653;11.0444,13.4352,.1464;11.0741,14.8422,.082;12.2841,15.5469,.2365;14.747,12.7959,.1484;13.5148,13.4835,.2089;13.5148,14.8851,.2566;14.7594,15.6184,.2359;17.227,12.8149,.007;16.0071,13.5246,.0439;15.9923,14.9304,.2403;17.2299,15.6397,.2687;19.6713,12.7863,.1999;18.4693,13.4998,.18;18.4761,14.9042,.2428;19.7016,15.6015,.2261;.0196,17.1018,-.159;-1.2325,17.7439,.1;-1.2405,19.1326,.1091;.0227,19.8386,.0741;2.4866,17.0298,.1913;1.2736,17.7638,.0368;1.265,19.1363,.0761;2.5112,19.8445,.1419;4.8983,17.0057,.212;3.7104,17.7344,.184;3.7456,19.1503,.0924;4.9608,19.8496,.0838;7.4413,16.9518,-.2157;6.032,17.7593,-.1692;6.1573,19.1389,-.0663;7.3974,19.8231,-.0231;9.8461,17.0204,.0549;8.6391,17.7229,.0058;8.6387,19.1281,.0259;9.8717,19.8405,.0861;12.204,16.9347,-.1058;11.0345,17.7172,.0151;11.0898,19.1277,.039;12.3155,19.8467,.0432;14.7888,17.0309,.1437;13.5661,17.7318,-.2729;13.5438,19.1594,-.0589;14.7365,19.8589,.0292;17.2234,17.0446,.2202;15.9923,17.7486,.1718;15.9965,19.1701,.0478;17.199,19.8421,-.0069;19.6934,17.0377,.1735;18.4568,17.7578,.1817;18.4474,19.1828,.093;19.6811,19.8612,.112;-.1021,16.3443,-1.5187;6.79,17.1891,-1.3594;13.0107,17.2698,-1.3974;1.4463,14.2185,-1.4875;10.3026,14.5984,-1.4576;16.7955,13.8544,-1.5805;1.2484,9.9499,-1.4045;6.8351,8.8385,-1.428;13.5253,9.8635,-1.3358;4.1055,8.8772,-1.341;10.4187,8.8828,-1.3458;17.8461,6.8179,-1.3571;-1.857,2.5149,-1.3679;5.5316,2.4848,-1.3545;14.0511,2.4964,-1.3403;1.2881,1.5073,-1.2955;8.8233,1.0133,-1.5438;16.6116,.4822,-1.3533;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="51">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.326393018848e-2" y3="-4.018797862618e-2" z3="9.471385372987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.177145975417e0" y3="6.689366909902e-1" z3="9.565172549075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185331415132e0" y3="2.117891513692e0" z3="-1.175339477161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.345862675423e-2" y3="2.873523528083e0" z3="8.528102385362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533692442841e0" y3="-1.787534227306e-2" z3="1.424710714890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281227153500e0" y3="6.647030300286e-1" z3="-9.618571119802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297946879993e0" y3="2.159762629873e0" z3="-7.424718596119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524892981332e0" y3="2.835107416334e0" z3="2.843488409271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945910142012e0" y3="-2.306946317214e-2" z3="1.697912445734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726634048724e0" y3="6.994417749105e-1" z3="2.040949035252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714224755578e0" y3="2.102803226189e0" z3="2.105016490615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929107029086e0" y3="2.859195034902e0" z3="-5.561068300065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392409255848e0" y3="-2.913069594322e-2" z3="2.958309546474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187223664743e0" y3="6.637906617150e-1" z3="8.117639325723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.225478652268e0" y3="2.113324596988e0" z3="-1.263942509517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.433010948749e0" y3="2.844675385676e0" z3="1.337395504308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.889922878705e0" y3="-1.785132975949e-2" z3="1.550140827783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.670286758922e0" y3="7.317564915346e-1" z3="-2.337531447148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629773906116e0" y3="2.137940433609e0" z3="2.259254783503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839666497690e0" y3="2.861628837458e0" z3="3.624558075010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229118055893e1" y3="-1.308702086273e-2" z3="1.783525737782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107664470002e1" y3="6.905733397127e-1" z3="2.585616256794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107106019051e1" y3="2.129405374814e0" z3="3.368034540636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227850440954e1" y3="2.869289347351e0" z3="2.483088369507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471725487643e1" y3="-1.771666440585e-3" z3="4.177983269324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350550704401e1" y3="6.920707577698e-1" z3="1.236031211687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350199195631e1" y3="2.119999633416e0" z3="-9.786237721555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477588020829e1" y3="2.887848996457e0" z3="2.371745250984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724847515388e1" y3="2.289894224692e-2" z3="-2.227611792142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595169800977e1" y3="7.721564177885e-1" z3="-1.924842428893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599948341743e1" y3="2.168959932942e0" z3="1.879221149694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719545078366e1" y3="2.864074597225e0" z3="2.541332850991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967274325633e1" y3="8.239459930867e-3" z3="1.239826670232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846134305638e1" y3="7.433452698887e-1" z3="1.118197218641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841643975961e1" y3="2.113778854021e0" z3="1.891517718044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964924383473e1" y3="2.858390170395e0" z3="-4.862043869032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.850662614158e-2" y3="4.228180742627e0" z3="1.500155327602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206707038555e0" y3="4.971769945897e0" z3="1.878224871210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206944835357e0" y3="6.397945319375e0" z3="2.575548469092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.116898547773e-2" y3="7.085380572452e0" z3="2.350449799320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509161392709e0" y3="4.255698098867e0" z3="2.929890884169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269733783889e0" y3="4.977126239409e0" z3="2.084478866048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264366923411e0" y3="6.363686156635e0" z3="2.013938434327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475270919939e0" y3="7.100845117497e0" z3="2.210773548932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946911886286e0" y3="4.284476191452e0" z3="2.099710697957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730154190402e0" y3="4.960031798809e0" z3="3.241553776095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730547376704e0" y3="6.390267644403e0" z3="3.071715154168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921026179059e0" y3="7.065505580330e0" z3="1.950017224328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416466025849e0" y3="4.249164543381e0" z3="1.734912537730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170003546773e0" y3="4.957004956475e0" z3="2.244507253108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162419700786e0" y3="6.385424566399e0" z3="2.242126042821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376649725061e0" y3="7.054629459924e0" z3="1.167862671530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839637684154e0" y3="4.266464363759e0" z3="3.101158440183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613744271655e0" y3="4.976943926281e0" z3="2.334415790679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596888996524e0" y3="6.388280695172e0" z3="1.808032697282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841512702452e0" y3="7.078102383939e0" z3="1.421923709224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228603639251e1" y3="4.275551551848e0" z3="2.688819771182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106155064706e1" y3="4.984432720760e0" z3="2.882289334640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104213058265e1" y3="6.418083398800e0" z3="2.431853729969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229120576159e1" y3="7.118459261083e0" z3="2.833922939311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476131251051e1" y3="4.308552905390e0" z3="2.087950172647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354110202428e1" y3="5.004130003639e0" z3="2.581667218925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353629869752e1" y3="6.406460027827e0" z3="3.070339771204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477027310184e1" y3="7.096257290559e0" z3="2.708638618848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721104491485e1" y3="4.293535988900e0" z3="1.850592305258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598381383880e1" y3="4.983885873025e0" z3="1.844545600807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596691321325e1" y3="6.368154351549e0" z3="1.608793708470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.715792721843e1" y3="7.144463990200e0" z3="-1.415714714374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968133029485e1" y3="4.294577271053e0" z3="1.337337477135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843961329229e1" y3="4.949395495434e0" z3="1.549009103304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848314995449e1" y3="6.377795636918e0" z3="-1.762232327850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971318217538e1" y3="7.115463188286e0" z3="1.848495127849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.016906723469e-3" y3="8.497364858471e0" z3="1.258256972495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213024799476e0" y3="9.221339869128e0" z3="2.201045898813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232766773193e0" y3="1.064834089034e1" z3="1.990407860033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.478338272392e-3" y3="1.137109800654e1" z3="1.145960168906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390268669200e0" y3="8.473549648991e0" z3="2.174841812865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220108167258e0" y3="9.192709879091e0" z3="-1.996696932839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256407162688e0" y3="1.067027766214e1" z3="-1.087857478546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514066645771e0" y3="1.138262940617e1" z3="1.951645688250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852401071568e0" y3="8.490182356113e0" z3="-1.931439242920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.611451713906e0" y3="9.230569772772e0" z3="-3.547598155807e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710368644713e0" y3="1.066406309215e1" z3="2.479414832568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916023503113e0" y3="1.135165146861e1" z3="2.331619525742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381046229931e0" y3="8.503051581407e0" z3="-1.975929956125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.068413210039e0" y3="9.266702869356e0" z3="-2.895622120571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131599685217e0" y3="1.066036852745e1" z3="8.745585102005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.343438593926e0" y3="1.133269388817e1" z3="1.946902719378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799879922399e0" y3="8.523803493167e0" z3="-9.036170906180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591037955294e0" y3="9.250663999881e0" z3="1.422881233946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589848778472e0" y3="1.062155673362e1" z3="2.016757734130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818485888923e0" y3="1.133795944239e1" z3="2.155498869275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229502162052e1" y3="8.495656171487e0" z3="1.184244529920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111375998321e1" y3="9.270078042957e0" z3="-1.347199398098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107185364670e1" y3="1.069338816972e1" z3="1.046243177192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227514669119e1" y3="1.137979022682e1" z3="8.640289145764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477886516033e1" y3="8.515937101306e0" z3="2.512107565623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352593475414e1" y3="9.171220558582e0" z3="-7.798696754757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352044679223e1" y3="1.068128651754e1" z3="-1.527445633210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477407739769e1" y3="1.137861971822e1" z3="1.016374821074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720390847420e1" y3="8.564626497666e0" z3="2.014708256866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596691859163e1" y3="9.249653062300e0" z3="2.662204605091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597557877496e1" y3="1.067357825636e1" z3="2.032475654423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721163819138e1" y3="1.138697932510e1" z3="1.593246793557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968172604369e1" y3="8.514877894464e0" z3="2.304533312795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843056749499e1" y3="9.238062899367e0" z3="2.372760033815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842951820275e1" y3="1.066256376734e1" z3="2.217922526485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966495772281e1" y3="1.135876226200e1" z3="1.946563779435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.856225864562e-3" y3="1.277352984898e1" z3="9.105086646338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209278405366e0" y3="1.348769329571e1" z3="2.112127785447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194479630580e0" y3="1.489928296890e1" z3="1.481181883209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.663233378671e-3" y3="1.563799753493e1" z3="-2.490057820357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505474950866e0" y3="1.278724504608e1" z3="2.090020655346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271376955951e0" y3="1.349358381333e1" z3="-7.939673377061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.309163492578e0" y3="1.489729298298e1" z3="-1.911267439779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483344989745e0" y3="1.562983787730e1" z3="2.530223887101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924166774220e0" y3="1.276320116842e1" z3="2.608128822537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723049889185e0" y3="1.348918868693e1" z3="2.585081599489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691260961732e0" y3="1.492631645145e1" z3="2.941693377995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923926408563e0" y3="1.559710035704e1" z3="2.714236505178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369351435038e0" y3="1.276464612051e1" z3="2.636143849811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147865628079e0" y3="1.346642020280e1" z3="2.668184648156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160456012936e0" y3="1.488895619630e1" z3="2.772507606051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399325619348e0" y3="1.555448389781e1" z3="2.295065927991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832152705605e0" y3="1.272431982545e1" z3="2.265966449677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606601672725e0" y3="1.343927691177e1" z3="2.742326526215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603213227758e0" y3="1.484625438472e1" z3="2.453303809158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834656479432e0" y3="1.555566979705e1" z3="-4.404700054886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228275763291e1" y3="1.277375696551e1" z3="1.653167343246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104436691682e1" y3="1.343518426772e1" z3="1.464333145355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107408930668e1" y3="1.484221085303e1" z3="8.201921548571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228412809214e1" y3="1.554687408252e1" z3="2.364933890560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474700242914e1" y3="1.279588953222e1" z3="1.484160381103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351475020362e1" y3="1.348345086187e1" z3="2.088622491009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351483667021e1" y3="1.488508494692e1" z3="2.566483223158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475936198561e1" y3="1.561842044074e1" z3="2.358543215047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722704430194e1" y3="1.281493366809e1" z3="7.022184266150e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600706988178e1" y3="1.352461301461e1" z3="4.387400292894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599225554927e1" y3="1.493035230816e1" z3="2.402704119429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722994675684e1" y3="1.563969888854e1" z3="2.687367179168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967131607237e1" y3="1.278628993256e1" z3="1.999067873155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846933247646e1" y3="1.349977862542e1" z3="1.800118344048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847606972820e1" y3="1.490421638425e1" z3="2.427666164227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970162308747e1" y3="1.560150055588e1" z3="2.261015312685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.960727614945e-2" y3="1.710181456142e1" z3="-1.589654752884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232518279729e0" y3="1.774388965872e1" z3="9.996252139288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240499985995e0" y3="1.913260115199e1" z3="1.091036457524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.272861091578e-2" y3="1.983861542237e1" z3="7.413893510334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486637251330e0" y3="1.702979132050e1" z3="1.912974900825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273638551329e0" y3="1.776381663458e1" z3="3.682057916801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264965234638e0" y3="1.913630932935e1" z3="7.611234400978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511174101373e0" y3="1.984448464659e1" z3="1.419421049825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898297275537e0" y3="1.700571810331e1" z3="2.120270672548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710410111693e0" y3="1.773440126613e1" z3="1.839736078189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.745565749191e0" y3="1.915033944795e1" z3="9.242836653020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960753954364e0" y3="1.984957873706e1" z3="8.375387290172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441282503291e0" y3="1.695183843949e1" z3="-2.157469147296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.032007168709e0" y3="1.775932687349e1" z3="-1.691898012429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157296993792e0" y3="1.913894570522e1" z3="-6.627259118038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397434072931e0" y3="1.982313427394e1" z3="-2.308025191508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846074062096e0" y3="1.702036689664e1" z3="5.493187155570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639052351634e0" y3="1.772287440598e1" z3="5.813021924327e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638660973546e0" y3="1.912814168778e1" z3="2.593967023554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871729722398e0" y3="1.984053734006e1" z3="8.607020406450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220404426402e1" y3="1.693465500170e1" z3="-1.057728225624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103454400295e1" y3="1.771715255528e1" z3="1.514927105787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108983151792e1" y3="1.912768084416e1" z3="3.901100133618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231547982176e1" y3="1.984670143605e1" z3="4.321949407256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478880750802e1" y3="1.703091218584e1" z3="1.437087356975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356612476232e1" y3="1.773183211458e1" z3="-2.728737965821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354377658900e1" y3="1.915937662756e1" z3="-5.889234197601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473646244678e1" y3="1.985893312847e1" z3="2.918539762420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722339970106e1" y3="1.704462772749e1" z3="2.201607027408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599226994027e1" y3="1.774864507512e1" z3="1.717573060288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599646254883e1" y3="1.917009057328e1" z3="4.777821591170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719902632126e1" y3="1.984208873255e1" z3="-6.944476830858e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969341427631e1" y3="1.703772107485e1" z3="1.734750828912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845680307226e1" y3="1.775776972596e1" z3="1.816795580707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844742064969e1" y3="1.918282850674e1" z3="9.299021237424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968110921233e1" y3="1.986115926532e1" z3="1.120063917855e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.021165919451e-1" y3="1.634427478225e1" z3="-1.518736388231e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.789987203831e0" y3="1.718911315793e1" z3="-1.359395464455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301065372263e1" y3="1.726979129047e1" z3="-1.397367584617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.446349338259e0" y3="1.421850695152e1" z3="-1.487470479050e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.030261118216e1" y3="1.459839450355e1" z3="-1.457565341309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.679545824426e1" y3="1.385437282839e1" z3="-1.580497095881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.248423934557e0" y3="9.949878191540e0" z3="-1.404549400987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.835148608198e0" y3="8.838511749509e0" z3="-1.428036714383e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352530028489e1" y3="9.863481846753e0" z3="-1.335755999249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105511566537e0" y3="8.877194252241e0" z3="-1.341025013172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041872271135e1" y3="8.882796792260e0" z3="-1.345820437763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784612507552e1" y3="6.817858216217e0" z3="-1.357132142729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.857015923937e0" y3="2.514852715920e0" z3="-1.367895380235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.531594982567e0" y3="2.484755624623e0" z3="-1.354499550764e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405113374277e1" y3="2.496427091628e0" z3="-1.340284490080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288137009416e0" y3="1.507341079039e0" z3="-1.295496078183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.823333766061e0" y3="1.013326081092e0" z3="-1.543808850604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661161786227e1" y3="4.821625376511e-1" z3="-1.353294384473e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0233,-.0402,.0947;-1.1771,.6689,.0957;-1.1853,2.1179,-.1175;.0535,2.8735,.0853;2.5337,-.0179,.1425;1.2812,.6647,-.0962;1.2979,2.1598,-.0742;2.5249,2.8351,.2843;4.9459,-.0231,.1698;3.7266,.6994,.2041;3.7142,2.1028,.2105;4.9291,2.8592,-.0556;7.3924,-.0291,.0296;6.1872,.6638,.0812;6.2255,2.1133,-.1264;7.433,2.8447,.1337;9.8899,-.0179,.155;8.6703,.7318,-.2338;8.6298,2.1379,.2259;9.8397,2.8616,.3625;12.2912,-.0131,.1784;11.0766,.6906,.2586;11.0711,2.1294,.3368;12.2785,2.8693,.2483;14.7173,-.0018,.0418;13.5055,.6921,.1236;13.502,2.12,-.0979;14.7759,2.8878,.0237;17.2485,.0229,-.2228;15.9517,.7722,-.1925;15.9995,2.169,.1879;17.1955,2.8641,.2541;19.6727,.0082,.124;18.4613,.7433,.1118;18.4164,2.1138,.1892;19.6492,2.8584,-.0486;.0285,4.2282,.15;-1.2067,4.9718,.1878;-1.2069,6.3979,.2576;.0312,7.0854,.235;2.5092,4.2557,.293;1.2697,4.9771,.2084;1.2644,6.3637,.2014;2.4753,7.1008,.2211;4.9469,4.2845,.21;3.7302,4.96,.3242;3.7305,6.3903,.3072;4.921,7.0655,.195;7.4165,4.2492,.1735;6.17,4.957,.2245;6.1624,6.3854,.2242;7.3766,7.0546,.1168;9.8396,4.2665,.3101;8.6137,4.9769,.2334;8.5969,6.3883,.1808;9.8415,7.0781,.1422;12.286,4.2756,.2689;11.0616,4.9844,.2882;11.0421,6.4181,.2432;12.2912,7.1185,.2834;14.7613,4.3086,.2088;13.5411,5.0041,.2582;13.5363,6.4065,.307;14.7703,7.0963,.2709;17.211,4.2935,.1851;15.9838,4.9839,.1845;15.9669,6.3682,.1609;17.1579,7.1445,-.1416;19.6813,4.2946,.1337;18.4396,4.9494,.1549;18.4831,6.3778,-.1762;19.7132,7.1155,.1848;-.004,8.4974,.1258;-1.213,9.2213,.2201;-1.2328,10.6483,.199;-.0065,11.3711,.1146;2.3903,8.4735,.2175;1.2201,9.1927,-.1997;1.2564,10.6703,-.1088;2.5141,11.3826,.1952;4.8524,8.4902,-.1931;3.6115,9.2306,-.0035;3.7104,10.6641,.2479;4.916,11.3517,.2332;7.381,8.5031,-.1976;6.0684,9.2667,-.2896;6.1316,10.6604,.0875;7.3434,11.3327,.1947;9.7999,8.5238,-.0904;8.591,9.2507,.1423;8.5898,10.6216,.2017;9.8185,11.338,.2155;12.295,8.4957,.1184;11.1138,9.2701,-.1347;11.0719,10.6934,.1046;12.2751,11.3798,.0864;14.7789,8.5159,.2512;13.5259,9.1712,-.078;13.5204,10.6813,-.1527;14.7741,11.3786,.1016;17.2039,8.5646,.2015;15.9669,9.2497,.2662;15.9756,10.6736,.2032;17.2116,11.387,.1593;19.6817,8.5149,.2305;18.4306,9.2381,.2373;18.4295,10.6626,.2218;19.665,11.3588,.1947;.0059,12.7735,.0911;-1.2093,13.4877,.2112;-1.1945,14.8993,.1481;.0047,15.638,-.249;2.5055,12.7872,.209;1.2714,13.4936,-.0794;1.3092,14.8973,-.1911;2.4833,15.6298,.253;4.9242,12.7632,.2608;3.723,13.4892,.2585;3.6913,14.9263,.2942;4.9239,15.5971,.2714;7.3694,12.7646,.2636;6.1479,13.4664,.2668;6.1605,14.889,.2773;7.3993,15.5545,.2295;9.8322,12.7243,.2266;8.6066,13.4393,.2742;8.6032,14.8463,.2453;9.8347,15.5557,-.044;12.2828,12.7738,.1653;11.0444,13.4352,.1464;11.0741,14.8422,.082;12.2841,15.5469,.2365;14.747,12.7959,.1484;13.5148,13.4835,.2089;13.5148,14.8851,.2566;14.7594,15.6184,.2359;17.227,12.8149,.007;16.0071,13.5246,.0439;15.9923,14.9304,.2403;17.2299,15.6397,.2687;19.6713,12.7863,.1999;18.4693,13.4998,.18;18.4761,14.9042,.2428;19.7016,15.6015,.2261;.0196,17.1018,-.159;-1.2325,17.7439,.1;-1.2405,19.1326,.1091;.0227,19.8386,.0741;2.4866,17.0298,.1913;1.2736,17.7638,.0368;1.265,19.1363,.0761;2.5112,19.8445,.1419;4.8983,17.0057,.212;3.7104,17.7344,.184;3.7456,19.1503,.0924;4.9608,19.8496,.0838;7.4413,16.9518,-.2157;6.032,17.7593,-.1692;6.1573,19.1389,-.0663;7.3974,19.8231,-.0231;9.8461,17.0204,.0549;8.6391,17.7229,.0058;8.6387,19.1281,.0259;9.8717,19.8405,.0861;12.204,16.9347,-.1058;11.0345,17.7172,.0151;11.0898,19.1277,.039;12.3155,19.8467,.0432;14.7888,17.0309,.1437;13.5661,17.7318,-.2729;13.5438,19.1594,-.0589;14.7365,19.8589,.0292;17.2234,17.0446,.2202;15.9923,17.7486,.1718;15.9965,19.1701,.0478;17.199,19.8421,-.0069;19.6934,17.0377,.1735;18.4568,17.7578,.1817;18.4474,19.1828,.093;19.6811,19.8612,.112;-.1021,16.3443,-1.5187;6.79,17.1891,-1.3594;13.0107,17.2698,-1.3974;1.4463,14.2185,-1.4875;10.3026,14.5984,-1.4576;16.7955,13.8544,-1.5805;1.2484,9.9499,-1.4045;6.8351,8.8385,-1.428;13.5253,9.8635,-1.3358;4.1055,8.8772,-1.341;10.4187,8.8828,-1.3458;17.8461,6.8179,-1.3571;-1.857,2.5149,-1.3679;5.5316,2.4848,-1.3545;14.0511,2.4964,-1.3403;1.2881,1.5073,-1.2955;8.8233,1.0133,-1.5438;16.6116,.4822,-1.3533;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7824938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.6479381</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9343919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36206.2751949</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.2531480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9948969</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.2210617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3633912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9932039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0874807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8770626</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1620593</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3194778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2855669</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2092200</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.6401051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3016981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1096078</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.4579081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1108590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1592156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.7663894</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9544907</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1901453</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.6067662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2040397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2077335</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.1394029</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3943234</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2257664</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.9026117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.9738935</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2103208</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.9121793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.9855320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2188897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8563091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8786517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2159360</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8454544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8577932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2169076</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8399664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8473902</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2168582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8453741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8576691</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2166727</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8498224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8660981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2166632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8513915</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8691832</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2167441</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8510740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8689867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2168622</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8483278</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8642416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2167969</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8464030</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8610617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2169418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8439622</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.8567217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2168599</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.843895</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.971665361116e-1 -1.427021422151e-1 -1.315905522334e-1 -1.304734603993e0 9.988464952124e-2 7.205071480231e-2 1.025387586494e0 -9.302749853938e-2 -6.360158381844e-1 -8.862669233485e-1 -5.867698804194e-1 4.779835511806e-1 -3.682220773529e-1 -4.157783815367e-1 3.976012914483e-2 -2.070191052141e-1 2.924816174366e-1 -1.608850028150e-1 -4.037813852466e-1 8.419547618649e-1 1.644368497034e0 5.879957892864e-1 3.278265558312e-1 -3.025694688895e-1 1.188752801972e0 9.851494078712e-1 -2.558421847541e-1 -2.734420743446e-2 -5.991083586269e-1 -3.103570198553e-1 -3.716790503149e-1 1.292004692578e0 3.540482531729e-2 -2.073523450145e-3 -4.642950692418e-1 -1.949625891201e-1 -2.182175371570e-1 -8.597584162405e-2 -9.675301718253e-2 1.392963862661e-1 -4.204101384752e-1 1.889546848192e-1 -7.529890481552e-1 -4.023564515779e-1 -4.987157328189e-1 6.719586351010e-1 1.223551565178e-1 9.265109708823e-2 -8.555965330733e-2 6.029091340981e-2 
1.405806844530e-1 -5.972541696413e-1 -1.030723107673e0 1.142979668498e0 -1.447271251229e-1 5.952824737590e-1 2.533458455231e-2 8.747276499799e-1 -9.956804966140e-1 -1.252595703408e-1 6.662043413167e-1 -2.072324893418e-1 1.667593860826e-1 -4.894253617601e-1 7.985530805947e-2 -3.852645702433e-3 2.180491965144e-1 1.323404211897e0 -3.590493291519e-2 -8.988548754116e-1 -9.328035448436e-1 -2.204515509722e-2 -5.415191772680e-1 7.346793831446e-1 1.984882725798e-2 7.544080953941e-1 -1.254161609709e0 2.417681987390e-1 -6.228705790459e-1 1.191485118345e0 7.602317774405e-1 -8.296434593991e-1 -6.258268446081e-1 -7.644618659957e-1 6.988846853067e-1 -1.341053776631e0 1.709866590815e0 -1.548743441606e0 7.943906225245e-2 2.005576786007e0 1.043422256648e-1 4.962284882706e-1 -2.223752900166e-1 -1.639143881889e-2 -1.033283499460e0 -1.826517260362e-1 1.781739045853e0 3.212236823404e-1 -4.741767944102e-3 -1.601154068334e-3 -1.136208942800e-1 -4.904325427243e-2 2.159680524414e-1 7.990480655334e-1 -2.686278640476e-2 
-2.578947433675e-1 -1.816221826640e-1 -5.435608672705e-1 2.060030063522e-1 1.493182535454e0 3.635887328616e-1 -5.375231434910e-1 -3.684232359010e-1 -2.110896011287e-1 6.906302047281e-1 -4.058578031989e-1 1.099807126916e-1 -4.516103887191e-1 8.652786687330e-1 -1.323975342353e-1 -5.025585663675e-1 -1.165866018033e-1 3.136887297839e-2 2.983954788954e-1 -1.091696846706e0 1.493106117987e-1 -5.179170950090e-1 7.730650794552e-2 7.305468018330e-2 9.177410700693e-2 -1.153102762896e-1 6.328753082135e-1 2.013152149216e-1 -3.421262494789e-1 1.445620159623e-1 -5.093105472035e-2 7.760926455046e-1 1.882700013227e-1 -6.169692949706e-1 -4.480164602807e-1 -9.900068914471e-2 3.813880053495e-1 7.874340825206e-1 -5.968268951035e-1 -8.952357501467e-1 9.559566890421e-2 2.324055754323e-1 1.815408503298e-1 2.038386440144e-1 -5.361160540708e-2 -1.579319148919e-1 -5.828267545019e-1 -5.366089267168e-2 -5.863014567418e-2 1.302682718983e0 -2.430528679636e-1 1.280978092704e-1 4.348569468794e-1 5.594478458091e-2 3.971065624286e-1 
-4.038074525227e-1 2.678857962104e-1 6.314375678154e-1 -4.053222116710e-1 8.980716069803e-2 -8.859892237528e-1 6.577410509624e-1 1.156540722890e-1 1.194720233914e-1 2.688278512693e-1 3.696426520146e-2 1.845701421472e-1 -1.001438753855e-2 2.834080558238e-1 4.802402557744e-1 -1.101273112182e0 1.480731129673e-1 -1.721526269385e-2 6.830914022389e-1 -2.679244200302e-1 -7.385600247132e-1 9.263932671176e-2 1.614468488163e-1 -3.571971100152e-1 -5.477416700393e-1 -1.221081945711e-2 -3.421254471467e-1 -1.565228069596e-2 4.272919874591e-2 -8.034193909657e-2 1.529573923996e-1 4.446370671645e-1 1.052471340446e0 -7.740500474184e-1 1.746016505164e-1 -2.050432053066e-1 2.691903074614e-1 -2.725273222461e-2 -3.573363209240e-2 1.461300164356e0 -9.998493826743e-2 4.430849104760e-1 -2.553978076353e-2 6.178104079365e-1 2.428599808736e-1 -9.508816116893e-2 7.020005913895e-1 -2.468593967940e-1 8.164028519719e-1 -7.169438643594e-1 5.692596150028e-1 3.937889890278e-1 1.315601501527e0 -1.157726316787e0 -2.260242578817e-1 
-4.183328767845e-1 -8.821586004987e-1 -5.124696339727e-1 9.634570795829e-2 4.228672349612e-1 -2.346728068995e-1 -1.957147242845e-1 5.489887398423e-1 4.190791425816e-1 -1.931182920151e-1 -4.155646521494e-2 9.015071333691e-1 5.291316326742e-3 1.610306144260e0 1.524339621597e-1 -6.598495577657e-1 -6.703509027699e-1 -2.996639683984e-1 1.461339590471e0 -2.033174240206e-1 5.260887643527e-1 -3.211010894309e-1 -3.490969339252e-1 8.650831072293e-2 1.226207538044e-2 4.432872957021e-1 -8.257429856617e-1 4.643173436808e-1 2.574745107608e-1 4.331247065631e-1 1.703957211304e-2 -1.607915169720e0 1.094311835817e-1 -2.718617314820e-1 2.721151787689e-1 3.575977709891e-1 1.340594313370e-1 3.639752022373e-1 -4.983184713545e-1 1.964459419118e0 2.349114858945e0 -5.840256352356e-1 9.692964720637e-1 2.523233290784e-1 7.859511192217e-2 -1.657723637319e-1 1.432364630446e-1 3.580581811641e-1 -1.119639672188e-1 1.120939163376e0 -6.937516705203e-1 8.984685049308e-2 -8.526160562300e-1 1.174174218329e-1 -1.061484363868e-1 
-4.469981149705e-1 -3.348644205085e-1 -1.447392267504e-1 1.048521310828e0 -8.093114978408e-3 -2.130174136029e-2 -4.319251458624e-2 -1.074429410330e0 6.177498671630e-1 -1.173470052641e0 -6.486701173987e-1 -2.981031383105e-1 1.582493235212e-1 -1.633862666741e-1 7.279672945629e-2 -5.356789998016e-1 -1.193522876236e-1 1.948529506860e-1 -1.542238658349e-1 -2.096860133975e-1 -3.899699862670e-1 1.181753088218e0 -7.589094912127e-2 4.429548148970e-1 3.065473386148e-1 2.013245873622e-1 8.311634260639e-3 -2.858467421197e-1 7.185942556607e-1 -4.704205159795e-3 1.134484021706e-1 -2.499445038630e-1 -8.277872079368e-2 3.777319343971e-1 -9.307678637479e-2 -1.073567795396e-1 3.300776188058e-1 5.199057441592e-1 -3.399337089773e-1 2.387592487077e-1 -7.828644214769e-1 -3.489960434735e-1 -7.097238560516e-1 1.059472674176e-1 -2.006250556727e-2 -2.609367846126e-2 -2.967026123239e-1 -7.542642838726e-2 -4.913350291027e-1 4.094920290729e-1 -1.519725061210e-3 2.328354979907e-1 2.849333013768e-1 1.756684707350e-1 8.613508773237e-2 
-9.427920680941e-1 1.373945604704e-1 4.364330561447e-1 6.755809979804e-1 -3.291949451534e-1 -4.959628602403e-1 -1.755351005226e-1 -1.318432047684e-1 2.852937436764e-1 -6.576182335731e-1 -2.749924495360e-1 3.046226058318e-1 -6.182300395863e-1 2.801640440880e-2 -1.336898286006e-1 -2.194398080902e0 -1.051032220356e0 -9.003070387483e-1 2.399491623531e0 -8.411958844986e-1 5.066910772768e-1 1.063909185112e-1 -6.544587495592e-1 1.439768951201e-2 3.227659959899e-1 3.146470318129e-1 -1.028407458233e0 8.421769137013e-2 2.653472646330e-1 2.336227362585e-1 -7.569276439624e-1 1.076837429694e-1 3.461255460123e-1 9.663232184366e-1 1.764870877008e-1 1.708098612546e-1 -6.601538707221e-1 3.041886658943e-1 3.477349320267e-1 7.210358051862e-1 2.399201000846e-1 -3.229974294138e-2 -5.238548733210e-1 -1.532558101988e-1 1.167590270381e-1 2.355648728982e-2 -1.678419529883e-1 6.529257390508e-2 2.434626699298e-1 1.892991588666e-1 -8.005729910425e-1 5.126876565803e-1 3.314025236543e-1 -4.610334013288e-1 6.035388141507e-2 
2.654246805241e-1 -4.923990872223e-1 -8.164733898970e-1 -9.793192985882e-1 -1.453920406820e-1 1.175373536986e-1 3.480116001450e-1 4.088199925724e-1 -1.507944081122e0 1.545638497515e0 -7.162119277245e-1 -2.725264818401e-1 -9.034329985331e-1 9.699571185751e-1 3.015645027536e-1 -7.975450487629e-1 -3.135857824833e-2 -2.805953126137e-1 -3.298872882538e-1 8.327102721920e-1 -8.132803056508e-1 -1.517725603852e-1 -1.414516412198e-1 1.315358805422e0 -2.001925271025e-1 3.008768480504e-1 2.789916277179e-1 1.109318835795e-1 1.140680558209e0 -3.199965649949e-1 -6.256621224296e-1 -1.161382079121e0 5.658179249399e-1 -1.520253388025e0 5.440502454214e-1 1.551009631086e0 6.607788835893e-1 -3.452767242360e-1 -5.290878011109e-1 4.467897033628e-2 7.734975898415e-2 -4.460427743073e-1 3.547361517912e-1 1.083851769210e-1 4.079361133750e-1 3.034855144024e-1 -3.840634002995e-1 4.531728105161e-1 3.137032240493e-1 -8.543935114939e-2 1.094064069007e-1 -1.518012912057e-1 -2.648699177453e-1 -1.550288833254e0 -9.903451127851e-1 
9.303737184957e-3 3.937147083700e-1 1.022899147237e-1 1.733733714059e0 1.181748222705e0 8.227406913630e-2 -8.082537029229e-1 -2.383254921936e-1 3.276856934715e-1 -7.762832959262e-1 2.102471231001e-1 5.478027874641e-2 5.827012960095e-1 -2.141710433294e-1 1.238839647865e-1 4.765331134478e-1 4.594367361639e-1 6.443166037783e-2 3.270377939288e-1 9.077872387797e-2 -4.928201358416e-2 -4.013894498068e-1 -4.763432949489e-1 -4.850014535743e-1 -2.209835396220e-1 -1.760436274484e-1 3.715763597164e-1 -1.499630795522e0 -3.767862890280e-1 5.330551857344e-1 -3.129457319148e-2 2.367500742525e-1 5.091647682399e-2 -4.275300165971e-1 -5.903729360286e-2 2.476405784668e0 3.827159333300e0 -3.061726026175e0 -1.158997490520e0 6.896474773166e-1 2.316433037926e0 6.091293825475e-1 -7.359539377998e-1 4.026919846108e-1 9.633829824625e-2 -5.985092739503e-1 -8.095029559783e-1 -5.243587312538e-1 3.877239172835e-1 6.423636924672e-1 2.711347094169e-1 1.556887412946e-1 -6.025637973071e-1 -3.310358057842e-1 -1.204379264244e-1 
-1.023049706733e-1 8.075694362014e-2 3.740408642699e0 1.231540925041e0 -1.269368626189e0 9.474703109897e-2 5.610231337535e-1 8.642447276284e-2 -3.782222301330e-1 -1.509714450285e-1 1.262819843158e-1 2.339536651929e-1 -3.241097756275e-1 -5.411128012198e-2 -1.127137618229e-1 -3.589606209684e-1 -1.415288754376e-2 3.843506494278e-1 -3.669848824016e-1 2.713919584924e0 -8.155033302742e-1 8.357020591648e-1 5.153070559896e-1 7.682563496271e-1 5.079696300251e-1 -1.132747203825e-1 3.606332441661e-1 -3.815037495992e-2 3.649017258934e-1 -7.141908896797e-3 -1.448802275834e-1 2.686148992727e-2 -2.865251690814e-1 -5.071377916296e-1 -9.053902744860e-2 6.935937938438e-1 6.585878852934e-1 1.197964883617e-1 -1.022722665596e0 -1.668128796893e-1 1.512838198696e-1 1.915332259934e-1 1.236266902447e-1 -1.986903140050e-2 -4.769956869252e-1 -1.691700410793e0 2.739201559529e-1 -9.147120454693e-1 7.746097198868e-1 9.447761286168e-3 2.695606981990e-1 3.518391700564e-1 1.198250226047e0 -2.419596870060e0 9.396781088784e-1 
-2.186776473067e0 -2.342492374023e0 -1.492319987624e0 -2.009926410166e0 -1.086436991595e-1 -7.578908580461e-1 1.632653664393e0 6.717476747262e-1 3.304871592205e0 1.093476876629e0 -1.337805853672e0 -2.653406469054e0 1.902051423745e0 4.908543491976e-1 2.324225369273e-1 -4.577670282779e-1 -7.039522680841e-1 7.371974738209e-1 -2.080010072679e0 2.853838027965e-1 3.670435027365e-1 -9.596730796800e-1 -7.643143293324e-1 -3.994644684801e-1 -1.169103499090e0 1.654646656468e-1 -3.723868306098e-2 -8.425038402070e-1 -2.145893214209e-1 -1.933754609624e-1 -9.341654248630e-1 -1.171361018327e-1 -1.616636496037e-1 4.869037406456e-1 -9.843933259302e-2 2.535627090963e-1 3.255688386909e-1 1.116075251413e0 5.248290070285e-1 -1.066826505316e-1 4.431403762720e-1 -1.330524102366e0 -2.106206292818e0 -2.322815080070e-1 5.367803347273e-1 -1.460882665875e0 2.088974724475e-1 1.077437822030e-1 -4.174330005549e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.303415666430e-2 -2.108433428225e-1 -2.703148776604e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.174330005549e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.623609496794e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.174330005549e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021072756728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847028343987e-1 5.122994831447e-1 4.612208946998e-1 7.622673936311e-1 4.500741358666e-1 5.106393405831e-1 1.815997333421e-1 4.930965538075e-1 5.004917144209e-2 3.484935027871e-2 3.700916306407e-3 3.084507789455e-2 4.572787133301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013256708509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023463997976e-1 5.054076854941e-1 4.656024181880e-1 7.705706466977e-1 4.570449233364e-1 4.731927892091e-1 1.735174380002e-1 5.053639556889e-1 4.510057640805e-2 2.647063481804e-2 4.386347629780e-3 3.508332194435e-2 4.916957129653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973965545964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889430067557e-1 5.912423355297e-1 3.824152535559e-1 5.916126548775e-1 3.849127973241e-1 5.495660899890e-1 2.823762609533e-1 5.211544347550e-1 5.063988602293e-2 6.047677455107e-2 5.857803749359e-2 5.761102314379e-2 5.443699101190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024609865692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087527347622e-1 5.046878260740e-1 4.619099447280e-1 7.540743722112e-1 4.736530744765e-1 5.130114486721e-1 1.805412383287e-1 4.708532047130e-1 4.946914134532e-2 3.183231129382e-2 7.177087683459e-3 2.358278860628e-2 4.506469279744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006367283262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887967094460e-1 5.137190921585e-1 4.531958861355e-1 7.487144046386e-1 4.485916297912e-1 5.123296610157e-1 1.827440662961e-1 4.946093940662e-1 4.878774650958e-2 3.403440690028e-2 4.454489804140e-3 2.948985705140e-2 4.689993944897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980563220033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014416965068e-1 5.800011795973e-1 3.879927211274e-1 6.081456220936e-1 3.874289643448e-1 4.978652821416e-1 2.789110511413e-1 5.661016474164e-1 5.562053278227e-2 5.549749727858e-2 5.290762492379e-2 5.847606867919e-2 5.017333199944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023098923708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882779228274e-1 5.850158990144e-1 3.761472273060e-1 5.952931873076e-1 3.758352121745e-1 5.178559473346e-1 3.024596877627e-1 5.729498965244e-1 5.665199684799e-2 5.606819052266e-2 7.190653134046e-2 7.401152827712e-2 5.062569646813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025466622121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893248226058e-1 5.129386580760e-1 4.699721962279e-1 7.827765249391e-1 4.713396706434e-1 4.894586920295e-1 1.740835566049e-1 4.766528180327e-1 4.741700776194e-2 3.103716840472e-2 5.294667052268e-3 2.771624423198e-2 4.745459551065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989615328634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720300128992e-1 5.214218149476e-1 4.486955724301e-1 7.552650611937e-1 4.334029903344e-1 5.062383788794e-1 1.788132960735e-1 5.092937816524e-1 4.808920982979e-2 3.318699822793e-2 2.628084045224e-3 3.428933180620e-2 4.626079631458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000170945755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.619273069389e-1 5.261956632273e-1 4.328641658330e-1 7.421754633940e-1 4.498897252258e-1 5.168643909739e-1 1.908147446345e-1 5.099473515656e-1 4.770717818649e-2 3.499583498691e-2 2.821397377691e-3 3.533969740229e-2 4.862802600874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998307760175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881451290870e-1 5.171408338983e-1 4.339121897820e-1 7.279817758217e-1 4.770958676027e-1 5.195486815261e-1 1.852452190404e-1 4.820337906033e-1 4.709168491996e-2 3.630113027420e-2 6.303998288795e-3 2.879323341777e-2 4.871422591324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971622146796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935711063637e-1 5.865116720300e-1 3.874869073338e-1 5.780363137739e-1 3.949078583578e-1 5.494625097213e-1 2.872994516308e-1 5.199402995845e-1 4.966389976932e-2 5.946191402267e-2 6.196637481189e-2 5.112588878913e-2 5.218795060665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011401136772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.239531524837e-1 5.084661265129e-1 4.619095026586e-1 7.442260111018e-1 4.862294636604e-1 4.945055240215e-1 1.526225635757e-1 4.825174617904e-1 4.553044913604e-2 3.191451264190e-2 5.418424810025e-3 2.656049868860e-2 4.754744569061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017899357365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024215673831e-1 5.056512589909e-1 4.607735354248e-1 7.669468310281e-1 4.568309142343e-1 4.764157191030e-1 1.790128568176e-1 5.093879031244e-1 4.466411635309e-2 2.545854317068e-2 4.702978528286e-3 3.448903833462e-2 5.114409487182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972997254186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.834724966127e-1 5.955102147183e-1 3.762625981624e-1 5.834019660883e-1 3.740296443903e-1 5.567214198850e-1 2.906933172794e-1 5.275627542756e-1 5.142643903993e-2 6.104263964174e-2 5.830971166163e-2 5.971057247285e-2 5.485347995799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026641300934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959866676848e-1 5.048294518737e-1 4.335920813914e-1 7.538207715818e-1 4.676319453947e-1 5.146826062397e-1 1.982344747098e-1 4.918610530732e-1 4.853332924411e-2 3.482794124775e-2 6.230592620300e-3 2.659137400738e-2 4.981901186565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998356397774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989547807171e-1 5.237335217664e-1 4.479782715390e-1 7.215472675988e-1 4.943882210453e-1 5.058265744300e-1 1.689752881099e-1 4.795921567268e-1 4.454811728203e-2 3.152768175256e-2 8.844781641245e-3 2.478499509328e-2 4.765474007135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027513656623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.566056253631e-1 6.038371584731e-1 3.705013868144e-1 5.722658904033e-1 3.620887103023e-1 5.223792455793e-1 3.455488082531e-1 5.343387986557e-1 5.208926433656e-2 8.900182571243e-2 8.437369569762e-2 9.112583301020e-2 4.335741402177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978384942666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858354694381e-1 5.433468489625e-1 5.049326420487e-1 6.629930109381e-1 4.498783372650e-1 4.749745814714e-1 1.783286537683e-1 5.108392868048e-1 4.820242029394e-2 2.247093299978e-2 1.457171826985e-2 3.762321923761e-2 4.438782116731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999939836223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835627595987e-1 5.148465277781e-1 4.407500500587e-1 7.560449208365e-1 4.534359175797e-1 5.096118649314e-1 1.827401825648e-1 4.947294208349e-1 4.911686753871e-2 3.352937183916e-2 3.663993240889e-3 3.052965443927e-2 4.737830498222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991466112774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716423104091e-1 5.220008695333e-1 4.412391221493e-1 7.445352259779e-1 4.389195181113e-1 5.108829488090e-1 1.808603935295e-1 5.141676082430e-1 4.782199271842e-2 3.220050277038e-2 2.347516571980e-3 3.725283179803e-2 4.759527215242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004502162351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750602373333e-1 5.177277101751e-1 4.383004629597e-1 7.474723658947e-1 4.501034321057e-1 5.038174557345e-1 1.914240498597e-1 5.122065751665e-1 4.567766378701e-2 3.275697658510e-2 3.245910903914e-3 3.562907666874e-2 5.108024517732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988208280194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925886940233e-1 5.151642786205e-1 4.469473218377e-1 7.509423406103e-1 4.575049188639e-1 4.988170482603e-1 1.679597763926e-1 4.949562878046e-1 4.576245311019e-2 3.428301293496e-2 2.650052401865e-3 3.298280112892e-2 4.764929420501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014351039189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088295985175e-1 5.046830468626e-1 4.470277868203e-1 7.659934188506e-1 4.864060277367e-1 5.037566810756e-1 1.709299040922e-1 4.698776533834e-1 4.686207045435e-2 3.234877714147e-2 5.769995510886e-3 2.494887700421e-2 4.691720173950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012288349814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.091378911383e-1 5.029129827262e-1 4.472194464064e-1 7.624348477458e-1 4.790738347136e-1 5.019279655120e-1 1.742382231627e-1 4.766344173229e-1 4.789342384167e-2 3.441875283726e-2 4.654056210871e-3 2.557019360852e-2 4.617231458790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022569462348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943181878875e-1 5.102379360147e-1 4.564184567527e-1 7.736348437396e-1 4.517711893502e-1 4.883915443778e-1 1.757759360867e-1 5.118610859221e-1 4.691790923901e-2 2.481859070674e-2 4.347833142352e-3 3.508093549776e-2 4.899501363126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008645282883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.770916198650e-1 5.959305661672e-1 3.741540429911e-1 5.798233887680e-1 3.956147563814e-1 5.579514600529e-1 3.047610613960e-1 5.142072852520e-1 5.204839616778e-2 7.032492182332e-2 6.954719864292e-2 6.246220660933e-2 5.472837876654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940025524667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030613253325e-1 5.881421627149e-1 3.900196304579e-1 5.735328016511e-1 4.046096634650e-1 5.512379000789e-1 2.559727440614e-1 5.238944544305e-1 4.939591344628e-2 5.039551494731e-2 4.966353093856e-2 4.959380917920e-2 5.050607396308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018751357671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054416745354e-1 5.699696954192e-1 3.764526462821e-1 6.238077779326e-1 3.907226412453e-1 5.471779665699e-1 2.980773448372e-1 5.136614243281e-1 5.137379132564e-2 6.614276260638e-2 6.167643573619e-2 5.594783797982e-2 5.829935887282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030115572121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.079715651971e-1 5.703573009792e-1 3.904739735797e-1 6.043476544428e-1 3.866983152754e-1 5.453120394953e-1 3.110148520705e-1 5.121888154670e-1 5.411245894597e-2 6.608373273886e-2 6.766577520831e-2 5.963380354664e-2 5.425528517435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038204233356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020284283023e-1 5.075939746695e-1 4.845213733827e-1 7.690073390771e-1 4.754785777464e-1 4.681542394084e-1 1.772685923146e-1 4.926271576786e-1 4.666570257856e-2 2.474550124279e-2 8.464587171255e-3 3.249663657325e-2 4.915212321041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956918745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768864191062e-1 5.184091330883e-1 4.393286717810e-1 7.546870614053e-1 4.535821977004e-1 5.034177577158e-1 1.812386302226e-1 4.991382521931e-1 4.760876476981e-2 3.481571198184e-2 2.190790770550e-3 3.650135347556e-2 4.715217453469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994362460483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826834158988e-1 5.166328414701e-1 4.522127397497e-1 7.579311495926e-1 4.337824746838e-1 5.015328373017e-1 1.736946135489e-1 5.095363360225e-1 4.746049991034e-2 3.450738524600e-2 2.175953665605e-3 3.500929724922e-2 4.720291614372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015558120322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844061055745e-1 5.145662573048e-1 4.449369087945e-1 7.370968226024e-1 4.778253549101e-1 5.162509308031e-1 1.978152964001e-1 4.787806735516e-1 4.953494303585e-2 3.589811755735e-2 6.264997065898e-3 2.702882298671e-2 4.515288973552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012142887497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935904628556e-1 5.094672568594e-1 4.498305422732e-1 7.659972079267e-1 4.684980392357e-1 5.083939961957e-1 1.823008170400e-1 4.714854500261e-1 5.013399207771e-2 3.395810701568e-2 5.714525812459e-3 2.797249194404e-2 4.479999823451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963631074965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881003203389e-1 5.942436708954e-1 3.731964591918e-1 5.789211793437e-1 3.919195743328e-1 5.567535612738e-1 2.771488152797e-1 5.290911043254e-1 5.031309267310e-2 5.812666408297e-2 6.256233612614e-2 5.153486384533e-2 5.171943325638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004692288839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771153517221e-1 5.162218056525e-1 4.504824745999e-1 7.580718765323e-1 4.493140890490e-1 5.134624356274e-1 1.845640311798e-1 4.892526685633e-1 5.111881816085e-2 3.770784262089e-2 2.383398685556e-3 3.121979328379e-2 4.377770316178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001849918069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851409233891e-1 5.136911072260e-1 4.476812492390e-1 7.695737964711e-1 4.533557290771e-1 4.984038627404e-1 1.721511014644e-1 4.988766802221e-1 4.709043734785e-2 3.259692177936e-2 2.548794033130e-3 3.397401719952e-2 4.676529787949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996472412720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730444329884e-1 5.214012547783e-1 4.411185591359e-1 7.492139759274e-1 4.430246615968e-1 5.090210189855e-1 1.780745723649e-1 5.136150617663e-1 4.688192873616e-2 3.533829131146e-2 1.661551641784e-3 3.515429551568e-2 4.892280797149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000608298337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874315075150e-1 5.140904674262e-1 4.507130326151e-1 7.694778866347e-1 4.417129242705e-1 4.993756333203e-1 1.692497942204e-1 5.057685726403e-1 4.763735148967e-2 3.430132465371e-2 1.966257193591e-3 3.201328732501e-2 4.687025903224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993826548224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859231830452e-1 5.170842734047e-1 4.461008473629e-1 7.520074538853e-1 4.466096444930e-1 5.049493100106e-1 1.678506419217e-1 5.063652088976e-1 4.735495385822e-2 3.701462733646e-2 1.842763059260e-3 3.324286768333e-2 4.748077326568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992778915505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870788638483e-1 5.147164421409e-1 4.454204774703e-1 7.636700740107e-1 4.508884155028e-1 5.110348550629e-1 1.650770077256e-1 4.923700928035e-1 4.868244461000e-2 3.513591303624e-2 1.977101366217e-3 3.165346663555e-2 4.507376129239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992097329703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711214663728e-1 5.231896455557e-1 4.291785569890e-1 7.449906565975e-1 4.435500736318e-1 5.263650501988e-1 1.767370067053e-1 5.091093449575e-1 4.934367883250e-2 3.703275770811e-2 1.561686942687e-3 3.315046759715e-2 4.676693761387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993230936750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781265106097e-1 5.194077943138e-1 4.458685429144e-1 7.280525524886e-1 4.401013162323e-1 5.143767589420e-1 1.934390365523e-1 5.047733734532e-1 5.041693328885e-2 3.714318158500e-2 2.978843829196e-3 3.288167077261e-2 4.566442176764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008644678083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883412811768e-1 5.126743958019e-1 4.650213628336e-1 7.452638114748e-1 4.342989424093e-1 4.808408232065e-1 1.883628394598e-1 5.296109873961e-1 4.645619229108e-2 2.658739022696e-2 5.492101746810e-3 3.636312992508e-2 4.933142013439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998547769063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739168123506e-1 5.190246208834e-1 4.415746155093e-1 7.607584768209e-1 4.425099905155e-1 5.042935983104e-1 1.791144952503e-1 5.120842984322e-1 4.669617512746e-2 3.329669541989e-2 1.821952371226e-3 3.502722537813e-2 4.842881269332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996477031865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759580060860e-1 5.200774238323e-1 4.464271934748e-1 7.533984091010e-1 4.432379257397e-1 5.010640095491e-1 1.812740115591e-1 5.111641747956e-1 4.693452922235e-2 3.314271866750e-2 2.539188879503e-3 3.307856818410e-2 4.818087277379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015484543540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894959622464e-1 5.108739853069e-1 4.940761709581e-1 7.523942283261e-1 4.465581065192e-1 4.515333256413e-1 1.878722310866e-1 5.209286353560e-1 4.482314867655e-2 2.522145619661e-2 6.244276102401e-3 3.618467896185e-2 4.927833816198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991507474634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746089933645e-1 5.203609367869e-1 4.405217848102e-1 7.503819630987e-1 4.401775387107e-1 5.128876717277e-1 1.783933719754e-1 5.081359188934e-1 4.804367431860e-2 3.610233753661e-2 2.687281820211e-3 3.224112796215e-2 4.696487362919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992439869807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830922722004e-1 5.174444911342e-1 4.481464268281e-1 7.536959625780e-1 4.409180126285e-1 5.013480139324e-1 1.739243770332e-1 5.108849383509e-1 4.721087395124e-2 3.201054404342e-2 2.374732578295e-3 3.350166636777e-2 4.788755818061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996818951221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690967239520e-1 5.230647010773e-1 4.510880159311e-1 7.512110234726e-1 4.380150208905e-1 5.009609949011e-1 1.807921003470e-1 5.147083523459e-1 4.802190027176e-2 3.238474729408e-2 2.348737943344e-3 3.703735320683e-2 4.808927958796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021215056443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994564442782e-1 5.055042644106e-1 4.845303950998e-1 7.625200520129e-1 4.433864817414e-1 4.640971937442e-1 1.797636700098e-1 5.212768789500e-1 4.568702473856e-2 2.439482690356e-2 5.265311495996e-3 3.665762336109e-2 4.867488969668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994543032721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767210611946e-1 5.188494657169e-1 4.393798109564e-1 7.520889072694e-1 4.435856675207e-1 5.162032989531e-1 1.787050973770e-1 5.064353773565e-1 4.783048893698e-2 3.458631360732e-2 1.967479718426e-3 3.121904977125e-2 4.697101434281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990569816820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736771116125e-1 5.201442207193e-1 4.296724535609e-1 7.530131063553e-1 4.408127129967e-1 5.168899642115e-1 1.805935382635e-1 5.130951413370e-1 4.779028315838e-2 3.285178462339e-2 1.998192053663e-3 3.255848384044e-2 4.747282408792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003661753141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747034320413e-1 5.199044528766e-1 4.516425176592e-1 7.503807105941e-1 4.377883709456e-1 5.065672605617e-1 1.777078318331e-1 5.149933587776e-1 4.820167100423e-2 3.418994826024e-2 1.701151706058e-3 3.774165293700e-2 4.813939394422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019728684518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998624564915e-1 5.056316455780e-1 4.707636936911e-1 7.602326724854e-1 4.493983921411e-1 4.746419170299e-1 1.826008473503e-1 5.159611475203e-1 4.557396272529e-2 2.589430470468e-2 5.030692705823e-3 3.542040724916e-2 4.871654484536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997170082540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849880367736e-1 5.153470489798e-1 4.526132014263e-1 7.588729497897e-1 4.457061843412e-1 5.028427766550e-1 1.726864895592e-1 5.004049370146e-1 4.846389200520e-2 3.470428276947e-2 2.519278908448e-3 3.173431364332e-2 4.628669067444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989704228637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854429768092e-1 5.155209232824e-1 4.416103837810e-1 7.612349041586e-1 4.443993859369e-1 5.021686935499e-1 1.684385316957e-1 5.094543959002e-1 4.640835998837e-2 3.219184890915e-2 1.673952239799e-3 3.336165245218e-2 4.779821993384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996159520187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726332195144e-1 5.206083612373e-1 4.509270809101e-1 7.493726027116e-1 4.365877223955e-1 4.993398882019e-1 1.824018136032e-1 5.184245275357e-1 4.706229897554e-2 3.308065370292e-2 2.585282468918e-3 3.509318013532e-2 4.804288879454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997365547150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778720309979e-1 5.177768640779e-1 4.577563144452e-1 7.617611391676e-1 4.415986968619e-1 4.957164147504e-1 1.789628229845e-1 5.010422116967e-1 4.829706217730e-2 3.474258408223e-2 2.601535881297e-3 3.316626319719e-2 4.607160682954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007358449769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823550819421e-1 5.140120465892e-1 4.449340226578e-1 7.614573145386e-1 4.391199846736e-1 4.932814309876e-1 1.846696054137e-1 5.225191393228e-1 4.676551751833e-2 2.975969684872e-2 4.758551079130e-3 3.454227800038e-2 4.918378019706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994101890225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790776722105e-1 5.187320914588e-1 4.462231526255e-1 7.525783353535e-1 4.495510237517e-1 5.083485321403e-1 1.751817939931e-1 5.001139935690e-1 4.825405486243e-2 3.341292455469e-2 2.343974797753e-3 3.434502139561e-2 4.593931951211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994657383170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775182584344e-1 5.198213444031e-1 4.471639805001e-1 7.532502795268e-1 4.408598471320e-1 5.120489991303e-1 1.728869334442e-1 5.069835738546e-1 4.864679365989e-2 3.421647784388e-2 1.707249717795e-3 3.294543923961e-2 4.660820628311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999559344353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788093280093e-1 5.182962183786e-1 4.393791317475e-1 7.585455074844e-1 4.403181658773e-1 5.064926473698e-1 1.785757315097e-1 5.110280109665e-1 4.715035053522e-2 3.706118519675e-2 1.714234698538e-3 3.402072179103e-2 4.816811078847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995081796929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710887451246e-1 5.216654597763e-1 4.435156921931e-1 7.475422268029e-1 4.372186215512e-1 5.031484313715e-1 1.827380054633e-1 5.192680662045e-1 4.662063779214e-2 3.386217030284e-2 2.368182652761e-3 3.757015125118e-2 4.847540644239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996544558976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.575514164291e-1 5.272824048491e-1 4.384003576782e-1 7.375737816133e-1 4.246341086002e-1 5.196396036813e-1 1.943719176241e-1 5.255776001700e-1 4.847173930734e-2 3.566453229109e-2 2.018659027350e-3 3.749636029075e-2 4.786207741458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010647672939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897848026987e-1 5.104034060348e-1 4.259980731850e-1 7.541369898420e-1 4.754376407490e-1 5.262131225409e-1 1.914577067926e-1 4.748573613988e-1 4.893157388318e-2 3.574398555609e-2 5.331083541334e-3 2.623935547910e-2 4.611257123771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993328675174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075577527636e-1 5.734663139149e-1 3.974230809573e-1 5.950875682067e-1 4.052325698777e-1 5.392849502765e-1 2.961869570156e-1 4.986842157163e-1 5.101373134760e-2 5.850740789548e-2 6.303328087046e-2 5.478578774800e-2 5.306505858382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009763363713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932092152843e-1 5.109917787556e-1 4.563783804627e-1 7.545126903009e-1 4.378306155391e-1 4.856491242353e-1 1.825288169976e-1 5.225875146512e-1 4.633379268498e-2 2.668471994818e-2 4.719706039952e-3 3.892376807893e-2 4.941324073415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023996767833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910356271938e-1 5.112408978035e-1 4.911155395100e-1 7.746313602573e-1 4.368054859538e-1 4.556825175647e-1 1.762727549393e-1 5.231036435986e-1 4.606091738329e-2 2.516510837207e-2 4.729243243901e-3 3.929886689116e-2 4.885480512162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006036438720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.156234739328e-1 5.689340309589e-1 4.106627827780e-1 5.958851045470e-1 4.077667195035e-1 5.252500784150e-1 3.006048772664e-1 4.940962911709e-1 5.117316222299e-2 6.400062166324e-2 6.310014091561e-2 5.435367446459e-2 5.458548088138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016933685481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987975062441e-1 5.062236518983e-1 4.438308195893e-1 7.593790494410e-1 4.860525350543e-1 5.082344327944e-1 1.866630060466e-1 4.689709774068e-1 4.717295705883e-2 3.349744879381e-2 5.506012907511e-3 2.620823819871e-2 4.639705004770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009369840095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030714682098e-1 5.073418268131e-1 4.625975568275e-1 7.592085753789e-1 4.505430593355e-1 4.978481639261e-1 1.775085319895e-1 4.907034751773e-1 4.793783425703e-2 3.144921799992e-2 5.983836089036e-3 2.844882736193e-2 4.672746672916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995759446827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736278530911e-1 5.208253606071e-1 4.346882610340e-1 7.532249257998e-1 4.545482434685e-1 5.110312316687e-1 1.777606951073e-1 5.045936340299e-1 4.674753139649e-2 3.395747471566e-2 2.419426963948e-3 3.321500997968e-2 4.911979896482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992013719991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769690199686e-1 5.199463706661e-1 4.393285135927e-1 7.528454726427e-1 4.562104336614e-1 5.088249445743e-1 1.732884569194e-1 5.001483434031e-1 4.649722002718e-2 3.389280571483e-2 2.409991265614e-3 3.343742506428e-2 4.821472249092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013775958526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.070680605594e-1 5.044164315137e-1 4.700239207013e-1 7.683290151998e-1 4.521939166918e-1 4.961053875067e-1 1.707555817174e-1 4.849188396704e-1 4.857855849256e-2 3.240704318351e-2 4.711650462476e-3 2.824594536453e-2 4.602160746202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039552525368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879580097978e-1 5.216824652780e-1 4.744605882809e-1 7.759900722227e-1 5.046692863802e-1 4.964697424983e-1 1.671450227719e-1 4.478864226622e-1 5.056742702864e-2 3.081044498033e-2 1.099956587209e-2 2.448649937166e-2 4.642697822288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021709684926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.689332101276e-1 5.899303849319e-1 3.799099480625e-1 5.501029747478e-1 4.217772819040e-1 5.256109001910e-1 3.305306058615e-1 5.475936630856e-1 5.806768248444e-2 6.274124502901e-2 6.702236857633e-2 6.873493834116e-2 5.075448158323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975896578162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.065620185576e-1 5.817418569891e-1 4.080517471049e-1 5.840821265361e-1 3.953064998956e-1 5.062890730302e-1 2.752026869608e-1 5.500864639045e-1 5.337359983978e-2 4.929695662575e-2 6.018652596933e-2 5.905755315424e-2 4.665946959450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017142881708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047582002380e-1 5.041042845481e-1 4.632366749452e-1 7.639308179578e-1 4.647761725774e-1 4.973621281014e-1 1.783538289707e-1 4.776366137939e-1 4.859262890220e-2 3.423356636309e-2 4.917586624684e-3 2.881442049421e-2 4.642595819131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009472553342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944688334317e-1 5.842549067635e-1 3.841794151955e-1 6.000843984657e-1 3.783590105395e-1 5.489894510217e-1 3.005717475248e-1 5.283031134753e-1 5.336485821994e-2 6.179127929378e-2 5.632091223220e-2 6.117632391096e-2 5.760830326699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967035798172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.794461474853e-1 6.027186827624e-1 3.714680397392e-1 5.693849765990e-1 4.003278065187e-1 5.592358151680e-1 2.799140069117e-1 5.238328280899e-1 4.774035161551e-2 6.058212654783e-2 6.808919799582e-2 5.075447590534e-2 5.354134283277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025169183177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876229630661e-1 5.116741673697e-1 4.661472628513e-1 7.689949655919e-1 4.586711698933e-1 4.779952534343e-1 1.805977704939e-1 5.098719088109e-1 4.624063380487e-2 2.593644997318e-2 5.192517246373e-3 3.636177196784e-2 4.986234867297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992895212444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.620991590612e-1 5.256771949546e-1 4.386041331801e-1 7.381029728474e-1 4.342158212788e-1 5.131645641281e-1 1.924464443335e-1 5.189516533604e-1 4.805099082458e-2 3.310620116438e-2 2.632480871851e-3 3.784501784127e-2 4.799857859748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022465387166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.180383330410e-1 5.679605289851e-1 3.975164298147e-1 5.996548887669e-1 4.156865056664e-1 5.304065084465e-1 2.990291691283e-1 4.969699182883e-1 4.829635131200e-2 6.661235562299e-2 7.178790959736e-2 5.613315272274e-2 5.437333577416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992983786580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.066785385244e-1 5.736020090180e-1 3.976592409694e-1 6.085392561639e-1 3.724356391849e-1 5.399038043726e-1 2.960597168182e-1 5.208055107147e-1 5.276412024702e-2 5.895340484070e-2 5.287462762110e-2 5.807921014112e-2 5.462870796446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021311661021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874580799894e-1 5.099679691414e-1 4.820793866076e-1 7.527906165768e-1 4.383639959801e-1 4.644815005510e-1 1.966503706216e-1 5.250337170360e-1 4.616061015632e-2 2.687297375807e-2 7.276547499138e-3 3.586515163902e-2 4.831074146421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993149506905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816967929863e-1 5.174802674974e-1 4.476092553494e-1 7.570450091483e-1 4.382460618009e-1 5.001300769380e-1 1.743646461278e-1 5.128139032954e-1 4.720227904577e-2 3.257097412811e-2 2.689930686711e-3 3.403463146123e-2 4.726567844009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986102731602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912268907499e-1 5.894894672448e-1 3.827776407832e-1 5.971872594898e-1 3.800327263634e-1 5.475829299364e-1 2.860236740536e-1 5.254328212027e-1 4.944522921491e-2 6.092153739909e-2 6.425023078278e-2 5.648599416705e-2 5.524633021456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035765246737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941143140391e-1 5.120703895487e-1 4.505582919548e-1 7.751305255194e-1 5.158875718276e-1 5.106965561222e-1 1.737643308389e-1 4.464583290149e-1 4.875088945146e-2 3.156017653383e-2 8.708667484557e-3 2.162243211347e-2 4.644277228787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992049829717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684525461668e-1 5.228564917130e-1 4.468223063023e-1 7.339156772630e-1 4.370812088058e-1 5.150954710940e-1 1.930627602158e-1 5.058288752891e-1 5.025925864244e-2 3.676646653434e-2 2.761285342624e-3 3.335884957507e-2 4.578863277295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992141409738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.641851700731e-1 5.246302540576e-1 4.475852136347e-1 7.492304205683e-1 4.309889409347e-1 5.119325679094e-1 1.832671286790e-1 5.129555272115e-1 4.852375507036e-2 3.621785832605e-2 2.595784450802e-3 3.369317117599e-2 4.633561764674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025496215334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038387112351e-1 5.073149972289e-1 4.491798547331e-1 7.417504370378e-1 4.747367485936e-1 5.168780891898e-1 1.881736285357e-1 4.813714813790e-1 4.969165595944e-2 3.099082389108e-2 9.184457178126e-3 2.585224917134e-2 4.653308120131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983224544323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846460006976e-1 5.887616934420e-1 3.747241674910e-1 5.934345240423e-1 3.775033812525e-1 5.626735861219e-1 2.958203398781e-1 5.154860904393e-1 5.318657208590e-2 6.367510469232e-2 6.013579283052e-2 5.843178295901e-2 5.474550839072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024782246085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945644719950e-1 5.059967097184e-1 4.623646769375e-1 7.719999639428e-1 4.457519666040e-1 4.789645543200e-1 1.873817832264e-1 5.149245812212e-1 4.515319114874e-2 2.663368486732e-2 5.290387344511e-3 3.625912033921e-2 4.949715441942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019768197946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876965505351e-1 5.102815784625e-1 4.551861843683e-1 7.580646490766e-1 4.424598592267e-1 5.096280150275e-1 1.890408278195e-1 5.016860840707e-1 4.867513175698e-2 3.609818654792e-2 4.311143063168e-3 3.019134903896e-2 4.644863895205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014862038735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916473744581e-1 5.098061634286e-1 4.660387804856e-1 7.717539145228e-1 4.560656754840e-1 4.933308419420e-1 1.788900863635e-1 4.863269251097e-1 4.772109304034e-2 3.216820353706e-2 5.544244073056e-3 2.917902165698e-2 4.638971463381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998606230363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867700844647e-1 5.886382654498e-1 3.881616267301e-1 5.866754647876e-1 3.777797410720e-1 5.055820881303e-1 2.950286033926e-1 5.770542550767e-1 5.393925815580e-2 5.014714790848e-2 6.841251786619e-2 6.916449355333e-2 5.125268377539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990875982517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947202230224e-1 5.839674472718e-1 3.787234612801e-1 6.053923445801e-1 3.949747811731e-1 4.974998834079e-1 2.896428933214e-1 5.608356992599e-1 5.721549514038e-2 5.723643898094e-2 5.801416751329e-2 6.189201558674e-2 5.076113197845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004001377930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951117083940e-1 5.097427127904e-1 4.571923272176e-1 7.525408548821e-1 4.470838483327e-1 5.042052083914e-1 1.821542024693e-1 4.943445417483e-1 4.771361702585e-2 3.332937417193e-2 4.769379596158e-3 2.934083018096e-2 4.647277272966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004317834330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977813645914e-1 5.114253814510e-1 4.837408946637e-1 7.381749496889e-1 4.441039914151e-1 4.648573054616e-1 1.818031540473e-1 5.203831396616e-1 4.557978872430e-2 2.527742422480e-2 5.671677663561e-3 3.656451173144e-2 4.895425100495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999433281869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722518676828e-1 5.216424774568e-1 4.374615894642e-1 7.533494952222e-1 4.497337134658e-1 5.095034071490e-1 1.822555655486e-1 5.059929335106e-1 4.705235129054e-2 3.382331115400e-2 2.148390600301e-3 3.523530737169e-2 4.898287195202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991247806273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759595024830e-1 5.205784333277e-1 4.415476200890e-1 7.460776108450e-1 4.499751357577e-1 5.055106501832e-1 1.784585045786e-1 5.070502412531e-1 4.637051524135e-2 3.381400121208e-2 2.656878253662e-3 3.502445921343e-2 4.822425383490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007792892007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906220434801e-1 5.076820099684e-1 4.540243821279e-1 7.883365231756e-1 4.514139053729e-1 4.867775013602e-1 1.740018559222e-1 4.975713430343e-1 4.644841774027e-2 2.655730232048e-2 3.416877500103e-3 3.350321173100e-2 4.743751827299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992113501661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771467485782e-1 5.198283834709e-1 4.462055973383e-1 7.504931880030e-1 4.433025584978e-1 5.090054884618e-1 1.779346497649e-1 5.031957047207e-1 4.853683891896e-2 3.414425752806e-2 2.303238974861e-3 3.328722911089e-2 4.672961829233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994616027620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825673614853e-1 5.168552912109e-1 4.519014837891e-1 7.625608038149e-1 4.416756062904e-1 4.971033127981e-1 1.738100757844e-1 5.061548834563e-1 4.762602778772e-2 3.206603775650e-2 2.420803685989e-3 3.279126203508e-2 4.708307772493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987484303742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819966892827e-1 5.190166953406e-1 4.437416513183e-1 7.488516939580e-1 4.411625817915e-1 5.069490028251e-1 1.681156682201e-1 5.127399455675e-1 4.699466337701e-2 3.346470966158e-2 1.731266964518e-3 3.513965488596e-2 4.758008054948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996234224305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779923286644e-1 5.185234647757e-1 4.448389349079e-1 7.580287874226e-1 4.406138379631e-1 5.075295988555e-1 1.749212975327e-1 5.105163538817e-1 4.701100845255e-2 3.388311895815e-2 1.610816539529e-3 3.296773420869e-2 4.779694214221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010318562235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023099835519e-1 5.063709921189e-1 4.626221965193e-1 7.613457509301e-1 4.538001659396e-1 4.990660335047e-1 1.719630217294e-1 4.873695326995e-1 4.933297592555e-2 3.559356113385e-2 4.626306783537e-3 3.001067905591e-2 4.590736234269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995131627089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726896475969e-1 5.213312202660e-1 4.409267366393e-1 7.516796635625e-1 4.490778388287e-1 5.102522018021e-1 1.802189357022e-1 5.033570797388e-1 4.766418706378e-2 3.547753484224e-2 2.143083830948e-3 3.287313852551e-2 4.744035868987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019382349370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011179944094e-1 5.072315407098e-1 4.572137667771e-1 7.562493909537e-1 4.871894869220e-1 5.026870861476e-1 1.797418395043e-1 4.669461026501e-1 4.759906096153e-2 3.201219148951e-2 6.829217984667e-3 2.782249318010e-2 4.674217768003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987915442084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956112751146e-1 5.890327872316e-1 3.934506553674e-1 5.869964900588e-1 3.949786667588e-1 5.218126945808e-1 2.885470420935e-1 5.331513498860e-1 5.601960306778e-2 5.961150177625e-2 6.354282390576e-2 5.825776085395e-2 4.690279138882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017297222423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992184275330e-1 5.089366331190e-1 4.555988581678e-1 7.591000474405e-1 4.581885886364e-1 5.042440578915e-1 1.811738337890e-1 4.865803459873e-1 4.797591185033e-2 3.400062793491e-2 6.279831390603e-3 2.869909176841e-2 4.730096691458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.940052628748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850049580667e-1 5.976930666122e-1 4.099769381524e-1 5.414567997411e-1 3.933699684400e-1 5.376029139410e-1 2.709193802301e-1 5.519642472151e-1 5.360157802125e-2 4.674270842706e-2 5.288181449092e-2 5.356447230689e-2 4.527378310374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986414993738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.692080898993e-1 6.055759166772e-1 3.848696558766e-1 5.589501789560e-1 3.843769284103e-1 5.454988302980e-1 3.013889619437e-1 5.448544857975e-1 5.718639607340e-2 6.265639909799e-2 6.623645929894e-2 5.806624032951e-2 4.754645107979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034504501410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822292150371e-1 5.153374034074e-1 4.635264275093e-1 7.756317655630e-1 4.983393566745e-1 4.990157331997e-1 1.808734151682e-1 4.584271641620e-1 4.783621850122e-2 3.286952490991e-2 7.447571022309e-3 2.681567572146e-2 4.615503053359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991484862026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714516942470e-1 5.213641255516e-1 4.331447314528e-1 7.496657711727e-1 4.332662950748e-1 5.185017006936e-1 1.810115666489e-1 5.193167259291e-1 4.780894484220e-2 3.309546335285e-2 1.830907314583e-3 3.318649254378e-2 4.784044320230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988304645032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792022254584e-1 5.191561752509e-1 4.323449188084e-1 7.445989266000e-1 4.426265097877e-1 5.122405182957e-1 1.814446065113e-1 5.124133217823e-1 4.626441793931e-2 3.239490325293e-2 2.736137621113e-3 3.427167813688e-2 4.861030558701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988973426370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744436935044e-1 5.230636959182e-1 4.425065975507e-1 7.347067257511e-1 4.367725456196e-1 5.054539702466e-1 1.845525117132e-1 5.202262480054e-1 4.571026557800e-2 3.256765586199e-2 2.448496801912e-3 3.620191347872e-2 5.031910634034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992050030998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727443993136e-1 5.210239549068e-1 4.450096917725e-1 7.524700004977e-1 4.302321742390e-1 5.039897392925e-1 1.823282696730e-1 5.193178402358e-1 4.671936127336e-2 3.229571569026e-2 2.470162733506e-3 3.508553130778e-2 4.836319006181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993349982966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796598217383e-1 5.174796189399e-1 4.454783591943e-1 7.620895346121e-1 4.314773152745e-1 5.015416050903e-1 1.727936404580e-1 5.203271851351e-1 4.638961441666e-2 3.181054960167e-2 1.861514526417e-3 3.393345480264e-2 4.850776917624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995857346942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783187965232e-1 5.182852574076e-1 4.406926817578e-1 7.559637669118e-1 4.416048508740e-1 5.114460972515e-1 1.750835620069e-1 5.117923331736e-1 4.728563395692e-2 3.273362732850e-2 1.660838418670e-3 3.322351176378e-2 4.776638956784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996305448673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799865510698e-1 5.166749698320e-1 4.476947978708e-1 7.613496002189e-1 4.396737869133e-1 5.011427739106e-1 1.782747602314e-1 5.071825143327e-1 4.777409468340e-2 3.267112281974e-2 2.501106240322e-3 3.450649260626e-2 4.687287794380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018627036883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957881920974e-1 5.103184419857e-1 4.988136545457e-1 7.565387896632e-1 4.486896404925e-1 4.527737571234e-1 1.851807265390e-1 5.128091271457e-1 4.474196718998e-2 2.179883421209e-2 6.328960813281e-3 3.695556511212e-2 4.788937996315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004723900488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759419740102e-1 5.192010549685e-1 4.212775156815e-1 7.461284267715e-1 4.382079782775e-1 5.336016008986e-1 1.914711996502e-1 5.078479806811e-1 4.960105340062e-2 3.849149068846e-2 4.872514226817e-3 3.194679565562e-2 4.613431557786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989836250079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798277410105e-1 5.189464655331e-1 4.404176623577e-1 7.365780002672e-1 4.337997315750e-1 5.095665553361e-1 1.851817816306e-1 5.158869897699e-1 4.748987835030e-2 3.488302822253e-2 4.094622310810e-3 3.541995444289e-2 4.774383927283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018141470165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956785109729e-1 5.135914602847e-1 4.429899400326e-1 7.523679001368e-1 4.569274788471e-1 5.098375348805e-1 1.839352292485e-1 4.930080121994e-1 4.862282821803e-2 3.287238212469e-2 7.460010984582e-3 3.386932582165e-2 4.698085641329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.910677041520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.110976802217e-1 5.893918669375e-1 3.901893744023e-1 5.638303047825e-1 4.325812125635e-1 5.399432011111e-1 2.318741665775e-1 5.245354719272e-1 4.555582835203e-2 5.464255117409e-2 3.345262858282e-2 4.052677113911e-2 5.305598374838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010490629385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726155528202e-1 5.156874575390e-1 4.438422355815e-1 7.827629432086e-1 4.347318366292e-1 5.068172793641e-1 1.839324243105e-1 5.068454844734e-1 4.798221454238e-2 3.449220534095e-2 2.179501814968e-3 3.143863649944e-2 4.716285726106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960107982324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.491842896440e-1 5.529699709471e-1 4.215261282417e-1 6.674428193102e-1 4.084001223942e-1 5.208405802591e-1 2.061845376752e-1 5.487588152251e-1 4.828764858593e-2 3.561206448131e-2 1.414256891070e-2 3.827444365514e-2 4.848399299429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925587632142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.776649483165e-1 6.137755774173e-1 3.859973510111e-1 5.440518042286e-1 3.868529222730e-1 5.690540091715e-1 2.420089946211e-1 5.627472609782e-1 5.282783350300e-2 4.675691570099e-2 4.000629885376e-2 5.444315930436e-2 4.940055676221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.049985276704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819043212436e-1 5.081927780090e-1 4.833427996922e-1 8.126488775743e-1 4.567289749150e-1 4.611331732950e-1 1.817281634987e-1 4.992296564339e-1 4.672849859504e-2 2.985479710644e-2 8.290646494522e-3 3.075762330091e-2 4.944496654578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011501527587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982485439075e-1 5.061014080640e-1 4.533351358410e-1 7.904969278117e-1 4.532518741979e-1 4.935451711378e-1 1.668014380616e-1 4.876909452356e-1 4.756466957789e-2 3.491457982109e-2 3.143080945773e-3 2.970133381798e-2 4.670641916745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992421341790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735349203277e-1 5.216302580283e-1 4.401243868575e-1 7.422716900824e-1 4.394392536396e-1 5.159892529077e-1 1.769558172728e-1 5.131849626149e-1 4.805543025432e-2 3.416211842238e-2 1.914511249948e-3 3.833238610478e-2 4.682635402725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978981924700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715657306007e-1 5.261888598607e-1 4.458118928662e-1 7.180792623630e-1 4.413618602442e-1 5.124720819509e-1 1.823883118328e-1 5.094966147957e-1 4.855008365515e-2 3.499114925878e-2 2.216566406070e-3 3.959666656277e-2 4.626284430353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001939646923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846329100249e-1 5.118853944960e-1 4.518880650394e-1 7.776410799334e-1 4.413945695486e-1 4.958002940860e-1 1.821712981535e-1 4.971615130444e-1 4.816796922939e-2 3.167453704669e-2 3.256685662455e-3 3.052044993222e-2 4.574488072599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925933635151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.174136736711e-1 5.810202574011e-1 3.925160887777e-1 5.951644780960e-1 4.297719683024e-1 5.525661665019e-1 2.159196137887e-1 5.326341225778e-1 4.617723049297e-2 4.738251019991e-2 2.592064107827e-2 3.773108099599e-2 5.171580326671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.905846814669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.787589592596e-1 6.082984423866e-1 3.987928938562e-1 5.623142293951e-1 3.930978696382e-1 5.556138886089e-1 2.342621860731e-1 5.494329930403e-1 5.151516300974e-2 4.448284573932e-2 3.310965853022e-2 4.881139693572e-2 4.735628819579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983777333474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721312948770e-1 5.390296087577e-1 4.475178761695e-1 6.970629176498e-1 4.327274617865e-1 4.988220316556e-1 1.897770597072e-1 5.283597537311e-1 4.726466669436e-2 3.293495230013e-2 1.316681044713e-2 3.687339981761e-2 4.810949988041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995937040359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940516221427e-1 5.123022060556e-1 4.373153838360e-1 7.534192368937e-1 4.500978949250e-1 5.114583701013e-1 1.799430147449e-1 4.913454758036e-1 4.818489277967e-2 3.641258244776e-2 6.041791738183e-3 2.966397478183e-2 4.570059410827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994535598089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747546978688e-1 5.179737636678e-1 4.374773577577e-1 7.619482647300e-1 4.372765938434e-1 5.082799483313e-1 1.805760485916e-1 5.143623657021e-1 4.666168169404e-2 3.179497072315e-2 1.931383620424e-3 3.374111820593e-2 4.775740335245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003315870127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825826602780e-1 5.202798270823e-1 4.336272786546e-1 7.300282653581e-1 4.340592525487e-1 5.216001954865e-1 1.944209011950e-1 5.149565389577e-1 4.806141304740e-2 3.083349172297e-2 8.134722584591e-3 3.740845305169e-2 4.732287015998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984451760955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885730606484e-1 5.182489241053e-1 4.437229242518e-1 7.248437854072e-1 4.366551430880e-1 5.108341607649e-1 1.809477468971e-1 5.117014073981e-1 4.810646758103e-2 3.340187615273e-2 4.730202609150e-3 3.571478410468e-2 4.697127794615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991627868364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775132968014e-1 5.197444870099e-1 4.416302813815e-1 7.527709255974e-1 4.402117319633e-1 5.041675456345e-1 1.780518418328e-1 5.137102408052e-1 4.568328799909e-2 3.241399893410e-2 2.505971737414e-3 3.354467383995e-2 4.967958482736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.945638141061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.775782006671e-1 5.988252441437e-1 4.102798962374e-1 5.576186864785e-1 3.750909513880e-1 5.136536833128e-1 2.755884608357e-1 5.755076071988e-1 5.202402914500e-2 4.821674889288e-2 5.569841958883e-2 5.644403245040e-2 4.911218072206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019250048007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753361736176e-1 5.178946379670e-1 4.500143362576e-1 7.403981717464e-1 4.409447528117e-1 5.199624137006e-1 1.981747994321e-1 5.080518550271e-1 4.844982197724e-2 3.431856802628e-2 6.277578617051e-3 3.084685030586e-2 4.858008852051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995000991976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713510728507e-1 5.209928793409e-1 4.378557854028e-1 7.571728070079e-1 4.411105620790e-1 5.186694655352e-1 1.796314732363e-1 5.038305604569e-1 4.882353442233e-2 3.615004568647e-2 1.670605283591e-3 3.153286887882e-2 4.620933179471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997673113836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879730707496e-1 5.134796045424e-1 4.513884784754e-1 7.677965558954e-1 4.403649713174e-1 5.031328761390e-1 1.690352602814e-1 5.008341969378e-1 4.803574870674e-2 3.559195128154e-2 1.766826587738e-3 3.236607258256e-2 4.590750033887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988541129468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727560001524e-1 5.226742879765e-1 4.356110209072e-1 7.413303042553e-1 4.484612120507e-1 5.177774368052e-1 1.831594646971e-1 5.003977911972e-1 4.860529182347e-2 3.638088600809e-2 2.816829818702e-3 3.250130871593e-2 4.606929505984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017836612296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845312449486e-1 5.113301344624e-1 4.579966154918e-1 7.606464421050e-1 4.383583116786e-1 5.134694253312e-1 1.867885628921e-1 4.979288079378e-1 5.023182157854e-2 3.529482397332e-2 5.483618018500e-3 3.021580086514e-2 4.556100301281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004751319567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773079118362e-1 5.184080126372e-1 4.518582133173e-1 7.553273349950e-1 4.368908870120e-1 5.136934843753e-1 1.767806000067e-1 5.063872220949e-1 4.991846574183e-2 3.763069177980e-2 1.674726692603e-3 3.341989633091e-2 4.545387274722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997002603325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828798146618e-1 5.159143920946e-1 4.458282549676e-1 7.714773132801e-1 4.424842248887e-1 5.013651900617e-1 1.692706844107e-1 5.056616118096e-1 4.700410175416e-2 3.398798211118e-2 1.901288092513e-3 3.203092362191e-2 4.719682157072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018044199525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735750332251e-1 5.196359947639e-1 4.306863300583e-1 7.439456319755e-1 4.877697757547e-1 5.208606168144e-1 1.952569770220e-1 4.780226756511e-1 4.846888695868e-2 3.615469062178e-2 7.059134714864e-3 2.973870990199e-2 4.686974206215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989968642706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747330128537e-1 5.204007438295e-1 4.318923608562e-1 7.469297224566e-1 4.294369030388e-1 5.190938922727e-1 1.832551420149e-1 5.185987873731e-1 4.783010288972e-2 3.254954495551e-2 1.977135946608e-3 3.488299224794e-2 4.838830197044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994712839428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757175804107e-1 5.225952103064e-1 4.433098919812e-1 7.436875983818e-1 4.380113000055e-1 5.080180921784e-1 1.759798825849e-1 5.206719642239e-1 4.706857333119e-2 3.338844390800e-2 2.155347468921e-3 3.516710791227e-2 4.894184673514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995743915144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653593497164e-1 5.231489803687e-1 4.259353848600e-1 7.464473281869e-1 4.358225335424e-1 5.237136897046e-1 1.913475083594e-1 5.170093160868e-1 4.820801115461e-2 3.466511144940e-2 2.510315833452e-3 3.412402862317e-2 4.745235725782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046049609601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.258731423297e-1 5.638812073243e-1 4.063737515369e-1 6.200959518605e-1 3.991713195399e-1 5.280240249486e-1 3.052355756476e-1 4.835790951381e-1 5.491564965999e-2 7.030518046539e-2 7.159881049333e-2 6.185721935079e-2 5.513868130559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951459070727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039028998848e-1 5.758579180051e-1 3.752387058133e-1 6.135848791508e-1 4.053702816491e-1 5.549765775901e-1 2.844816583784e-1 4.781457623056e-1 5.350305740670e-2 6.068634581268e-2 4.684312007446e-2 4.694959939742e-2 5.191826525831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017412704296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787988509516e-1 5.136841456523e-1 4.418768602329e-1 7.512897276424e-1 4.391825170725e-1 5.075204150073e-1 1.947066553637e-1 5.222519797165e-1 4.802143530016e-2 3.216126124122e-2 4.351165756287e-3 3.506822520029e-2 4.849946515864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994603598674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780699986857e-1 5.174592888409e-1 4.566489817482e-1 7.630206942715e-1 4.361656855959e-1 4.979255208504e-1 1.759324627307e-1 5.051122211295e-1 4.928751226266e-2 3.171687295818e-2 2.853476426649e-3 3.430701061504e-2 4.610387255901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017118244598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858872372083e-1 5.102670055370e-1 4.501359511498e-1 7.832476054269e-1 4.397379838837e-1 4.798817886085e-1 1.813710122835e-1 5.207643354903e-1 4.588653653864e-2 2.729278952156e-2 2.365385506706e-3 3.854108918228e-2 5.173952426086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006673782792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923150783228e-1 5.123477055130e-1 4.305975409793e-1 7.533925864475e-1 4.690606537111e-1 5.219519402123e-1 1.794672322385e-1 4.880935215932e-1 4.819461399164e-2 3.389574674871e-2 3.832112059447e-3 2.665035118051e-2 4.687469979338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994790095729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799076412448e-1 5.178746344966e-1 4.507070388255e-1 7.569859559130e-1 4.376543584213e-1 4.998428768428e-1 1.759314675974e-1 5.112957085505e-1 4.774214226262e-2 3.319247978454e-2 2.350230828430e-3 3.422660357324e-2 4.707895738839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996509431438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781038604709e-1 5.196058119633e-1 4.460672227615e-1 7.510635411892e-1 4.437848176445e-1 5.097978073875e-1 1.766396657509e-1 5.068815859611e-1 4.934081115743e-2 3.317388914945e-2 2.644968447176e-3 3.205770274212e-2 4.734774681258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938554197729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.164629802003e-1 5.750895222562e-1 4.098927027459e-1 5.927213762635e-1 4.032918154208e-1 5.412319198646e-1 2.687659107867e-1 4.825397377592e-1 5.059359858179e-2 4.892551911082e-2 5.091106931556e-2 4.983306876922e-2 4.829497665452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008533482671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751647616437e-1 5.179992141201e-1 4.190446437584e-1 7.344250219935e-1 4.578674011214e-1 5.332359841139e-1 1.938824350471e-1 5.050387435395e-1 4.923324749516e-2 3.649839471980e-2 4.016115246132e-3 3.305742303388e-2 4.907009683827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990865683122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736776888411e-1 5.212070369300e-1 4.373134207365e-1 7.550338156699e-1 4.451587066791e-1 5.055587181223e-1 1.784113268346e-1 5.112943970652e-1 4.623637884586e-2 3.172452863014e-2 2.305475901482e-3 3.450476525967e-2 4.843942360630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992612583703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777473796176e-1 5.178425662051e-1 4.487126748391e-1 7.584149545314e-1 4.366304196514e-1 5.008880184704e-1 1.807419418105e-1 5.090866756746e-1 4.767005437722e-2 3.173597692241e-2 3.173756954106e-3 3.340616292787e-2 4.656200172176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009644150257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053154275641e-1 5.083973524294e-1 4.548105000920e-1 7.416864389528e-1 4.907569906346e-1 4.971261996753e-1 1.807989419810e-1 4.727559851674e-1 4.570649508375e-2 3.498572075252e-2 5.798704622999e-3 2.491514869488e-2 4.659024460574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047253567996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.107525860247e-1 5.700527347998e-1 3.870819016562e-1 6.157593142105e-1 4.010561975356e-1 5.413324567741e-1 3.079947336777e-1 4.914851211828e-1 5.323245463458e-2 7.441835333255e-2 7.016944569921e-2 6.308629734776e-2 6.083197112031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014755524302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927281823171e-1 5.101953288954e-1 4.535895484136e-1 7.517081054039e-1 4.498637950497e-1 4.948061484320e-1 1.848356359974e-1 5.176191212618e-1 4.706881267850e-2 2.447549677871e-2 4.106058277471e-3 3.595081059951e-2 4.780848019751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999612273758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710041748445e-1 5.205722439575e-1 4.420400760712e-1 7.599311417683e-1 4.387337909181e-1 5.080007223380e-1 1.818655735108e-1 5.099456230325e-1 4.807978081194e-2 3.403291123718e-2 2.313992341959e-3 3.537452822557e-2 4.771771470072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992376229602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754544231766e-1 5.197977137632e-1 4.397306921160e-1 7.529821978753e-1 4.432177541013e-1 5.160052218630e-1 1.753011057251e-1 5.065645285963e-1 4.807034122820e-2 3.413059293016e-2 1.906856525190e-3 3.226153540009e-2 4.695326630169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003758389145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808987971703e-1 5.149564190067e-1 4.441360094614e-1 7.708711848803e-1 4.426365330176e-1 5.032303719570e-1 1.770120938553e-1 5.069873985974e-1 4.700844702935e-2 3.226516779912e-2 2.102543127891e-3 3.361265434109e-2 4.804076890103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999631595681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741771936123e-1 5.196575727945e-1 4.564013915083e-1 7.527947220016e-1 4.382624189832e-1 4.979793827033e-1 1.778913047336e-1 5.141088042080e-1 4.710265894031e-2 3.431681689435e-2 2.513200043019e-3 3.683781115167e-2 4.758831810697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020979360586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982168485346e-1 5.043070732299e-1 4.742238887171e-1 7.730247889634e-1 4.428166450136e-1 4.687472076092e-1 1.800616779339e-1 5.209285190975e-1 4.483160918788e-2 2.491558449411e-2 4.020952802748e-3 3.576716039104e-2 4.911740461131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993820096027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786887909504e-1 5.193509765528e-1 4.385964816302e-1 7.469981407172e-1 4.504238713922e-1 5.070478941871e-1 1.796138755592e-1 5.077906749049e-1 4.635302685182e-2 3.322966689286e-2 2.768232387475e-3 3.438662371492e-2 4.857184028583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992224632134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917629119824e-1 5.126085176538e-1 4.487848973947e-1 7.678382850522e-1 4.452258579856e-1 5.008890392903e-1 1.639342894251e-1 5.017420983632e-1 4.786306241380e-2 3.121874435968e-2 2.046571979314e-3 3.208322727411e-2 4.622712895930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998781589155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832511306246e-1 5.157336804903e-1 4.561603390533e-1 7.578109246046e-1 4.332981853604e-1 4.986814494124e-1 1.724436010246e-1 5.163455366334e-1 4.707984196175e-2 3.168939218865e-2 2.111331357745e-3 3.634466956593e-2 4.783150687769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999747290916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673970594587e-1 5.230722992275e-1 4.342009007772e-1 7.520070107877e-1 4.407004874170e-1 5.162103604642e-1 1.818791378942e-1 5.186616402636e-1 4.782459428057e-2 3.337615760816e-2 1.657414945056e-3 3.412761882161e-2 4.863260897097e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.044931662660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.307175112888e0 3.510497162817e-1 1.247837664273e0 1.126397652492e0 1.897274030249e0 9.892310362091e-2 5.901788502312e-2 -8.656933987180e-2 4.695557449519e-3 1.611564188712e-2 1.113981426520e-2 8.959738788961e-3 2.915085313240e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.933433923975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.119597184789e0 4.493146718279e-1 1.637221477699e0 1.162037609053e0 1.235903585474e0 2.435168169208e-2 9.497353839157e-2 1.540777738262e-1 5.355539133526e-3 1.213294371555e-2 1.672932045636e-2 1.584488143750e-2 5.893716478410e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950221571660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.151286319696e0 4.321604935441e-1 1.630944207559e0 1.156851177189e0 1.290798560788e0 2.488479417431e-2 8.772505032359e-2 1.229018456364e-1 4.707667518270e-3 1.158721890232e-2 1.532136419433e-2 1.549148095903e-2 5.561391175607e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.064493649517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.355067372638e0 3.248468531608e-1 1.297480614296e0 1.100548524823e0 1.910221250962e0 7.279241433043e-2 5.738248471575e-2 -9.470232927661e-2 4.430006607402e-3 1.548182682632e-2 9.767140864694e-3 8.570789263930e-3 2.606700304362e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.204771347894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.665240366441e0 1.577006816037e-1 1.645440927668e0 1.279917213685e0 1.627053790652e0 -7.697836793984e-2 -5.578402053162e-2 -6.850053201517e-2 2.847916593572e-3 9.714118429551e-3 6.390716357474e-3 8.680298494152e-3 3.048238456332e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.254557918150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.784846641661e0 8.835260776729e-2 1.695075406493e0 1.236312166066e0 1.717656970600e0 -1.127228415435e-1 -7.016558163879e-2 -1.075588242070e-1 1.699250903144e-3 7.282038390147e-3 5.342666104874e-3 6.558846510678e-3 1.878571043390e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.959970358057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175901476630e0 4.233145173672e-1 1.139649728671e0 1.132732762705e0 1.850904341537e0 1.595054696307e-1 8.433414125602e-2 -5.474020139263e-2 4.845884953731e-3 1.731449019270e-2 1.287738196587e-2 9.663265840348e-3 3.667098701163e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.931317892552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.107063091325e0 4.583526672495e-1 1.612806953792e0 1.142866155581e0 1.290830141085e0 2.983104163095e-2 1.020174583036e-1 1.322208391509e-1 4.792380998302e-3 1.260779696617e-2 1.519253779098e-2 1.706977639466e-2 5.667052283241e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948369804031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161315405918e0 4.317778983643e-1 1.138793223204e0 1.107486779775e0 1.829203684281e0 1.799418503282e-1 9.289220273066e-2 -4.456849984764e-2 5.798969280584e-3 1.739271937758e-2 1.435773800221e-2 9.906460743796e-3 4.071371873433e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979329958074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198423341082e0 4.119429939415e-1 1.634297095101e0 1.117505693615e0 1.385750715119e0 5.616761687165e-3 8.964272687015e-2 8.522645795678e-2 4.547129824858e-3 1.198623254840e-2 1.280791699949e-2 1.577131116987e-2 5.811582158743e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970016285016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183257279157e0 4.187076647023e-1 1.682982846238e0 1.123236140896e0 1.325343543889e0 -1.758180658698e-3 8.204819467608e-2 1.055602273608e-1 4.401924333210e-3 1.147883054985e-2 1.384262780613e-2 1.557056668448e-2 5.344619382357e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.924404805864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.113998344065e0 4.554620208183e-1 1.639632261822e0 1.125367359212e0 1.274129631748e0 2.354610101767e-2 9.599333602578e-2 1.429217857913e-1 4.745748740055e-3 1.219856042461e-2 1.515942687616e-2 1.597723577604e-2 5.272993548236e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.012161677580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.262511072827e0 3.757951674119e-1 1.709689695663e0 1.099343095868e0 1.398321715053e0 -2.432572569119e-2 7.080326272288e-2 7.423962318188e-2 3.898010959040e-3 1.085207401680e-2 1.202356038063e-2 1.426253720395e-2 4.747587983993e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987519806490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225205240397e0 3.974430469974e-1 1.704987405378e0 1.110213210124e0 1.344687398461e0 -1.412037408021e-2 7.721506661446e-2 9.421197382796e-2 3.943709536000e-3 1.112683669498e-2 1.290699493327e-2 1.496400912196e-2 4.735288484105e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.026818887060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.279121514797e0 3.649336345447e-1 1.711756011671e0 1.140949285459e0 1.389247518327e0 -2.752647938843e-2 6.522067327810e-2 5.875967405209e-2 3.518784645598e-3 1.055416602884e-2 1.194484647337e-2 1.403334926139e-2 4.305907910656e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.940273276281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.143478271657e0 4.394018160509e-1 1.115997369188e0 1.125906430313e0 1.819253209959e0 1.836175804266e-1 1.000285568442e-1 -3.999287606557e-2 6.153772173785e-3 1.771010656688e-2 1.419187656356e-2 1.026264371616e-2 4.264518886482e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.138317423628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.353043963476e0 3.031783422341e-1 1.570788274840e0 1.192940914481e0 1.814016134185e0 -7.524101495737e-2 6.253082171217e-2 -1.185959757899e-1 2.200987609530e-3 1.206608767963e-2 1.061625074252e-2 9.386432193170e-3 1.386205222586e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.866114166209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.022324979460e0 5.031872462168e-1 1.585725226929e0 1.119641383713e0 1.205372422297e0 5.813366029148e-2 1.245420194443e-1 1.879347598786e-1 5.818390313868e-3 1.335651998991e-2 1.640467702312e-2 1.705413841086e-2 6.618742240703e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.441473761193e-2" y3="-3.950343840233e-2" z3="8.424159348660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182312137546e0" y3="6.765637396793e-1" z3="9.776235947204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171964308457e0" y3="2.119240783193e0" z3="-1.176561467738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.850254556805e-2" y3="2.871331218308e0" z3="9.501723366510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535759631531e0" y3="-2.073351107357e-2" z3="1.554239269511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282313837210e0" y3="6.723719565755e-1" z3="-9.873301627366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.300259509253e0" y3="2.155757988154e0" z3="-3.946103409064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528035110391e0" y3="2.837896173295e0" z3="2.907108218805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952077670504e0" y3="-1.699923531992e-2" z3="1.636859628229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730652270943e0" y3="6.994503106319e-1" z3="2.152801769816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712747586900e0" y3="2.109036171489e0" z3="2.157264281311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929243080940e0" y3="2.858031691306e0" z3="-6.342496923561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393529486452e0" y3="-2.933820718954e-2" z3="1.745016713937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189454039104e0" y3="6.606912172745e-1" z3="8.051166518790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.226020832561e0" y3="2.110310704964e0" z3="-1.174905888410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.435520195207e0" y3="2.845812892835e0" z3="1.459152643759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.890663725851e0" y3="-1.436414446630e-2" z3="1.565650644509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.670074863510e0" y3="7.343368954083e-1" z3="-2.150894639004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627903484602e0" y3="2.142223159678e0" z3="2.400401813980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844879775947e0" y3="2.859761882192e0" z3="3.570684299399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229331119317e1" y3="-8.972026059144e-3" z3="1.716970945326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107647659313e1" y3="6.941784744773e-1" z3="2.627465602842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107211583101e1" y3="2.135307724496e0" z3="3.376529801400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227210730992e1" y3="2.865866086864e0" z3="2.539857838453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471556013495e1" y3="2.472099520630e-3" z3="4.216505059027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350886330888e1" y3="6.925717309908e-1" z3="1.102286291141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350335800801e1" y3="2.133326956614e0" z3="-9.832971406201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477057130733e1" y3="2.887858705504e0" z3="5.594602072056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724733817989e1" y3="1.719833175664e-2" z3="-2.084434258494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595252682200e1" y3="7.704771913555e-1" z3="-1.752303000981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599415174288e1" y3="2.176129929803e0" z3="1.943486895839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719603493119e1" y3="2.859351314611e0" z3="2.618315497385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967919090981e1" y3="1.213424524424e-2" z3="1.261603892027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846488969987e1" y3="7.425391849515e-1" z3="1.191785980958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842108161982e1" y3="2.115040730080e0" z3="1.937105187262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964533069356e1" y3="2.861278511713e0" z3="-5.051438092569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.101327979837e-2" y3="4.237878828246e0" z3="1.438311112397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207955484314e0" y3="4.973703736422e0" z3="1.805785939116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206959853936e0" y3="6.399281344728e0" z3="2.572403218830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.923003028872e-2" y3="7.089597876090e0" z3="2.380682759711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506232222784e0" y3="4.255854319553e0" z3="2.804840986710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272336797216e0" y3="4.976276791182e0" z3="1.907412930856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266414904906e0" y3="6.366157898623e0" z3="1.903065558553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480337890189e0" y3="7.093889336525e0" z3="2.196223312755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952082063705e0" y3="4.285631741490e0" z3="2.059838765481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732348516803e0" y3="4.961975798532e0" z3="3.216015876763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730248399979e0" y3="6.386332962530e0" z3="3.103848381409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926780486137e0" y3="7.067329412707e0" z3="2.011744869107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412156862221e0" y3="4.250633148549e0" z3="1.694337542923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170562611662e0" y3="4.963171516294e0" z3="2.175126277785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166638502185e0" y3="6.387431130185e0" z3="2.279273049325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381087617162e0" y3="7.063965281161e0" z3="1.289250938182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838675826580e0" y3="4.266422770503e0" z3="2.851291132952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615461648872e0" y3="4.972204484840e0" z3="2.163672045230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599596786998e0" y3="6.384943428918e0" z3="1.803351991636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837877653933e0" y3="7.078191827587e0" z3="1.475660665523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228860395069e1" y3="4.273561048658e0" z3="2.755024504403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106187173605e1" y3="4.980691457762e0" z3="2.812230525517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104394542358e1" y3="6.410501674155e0" z3="2.429517310657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229037926526e1" y3="7.118500309760e0" z3="2.875899504861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476180787793e1" y3="4.312605898900e0" z3="2.076994298067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354161022213e1" y3="5.000854344804e0" z3="2.439235934999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353494934206e1" y3="6.403628208920e0" z3="2.941391292208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476809371216e1" y3="7.099513238675e0" z3="2.714237698364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721786854133e1" y3="4.289552417291e0" z3="1.858451376870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598596365811e1" y3="4.989218115012e0" z3="1.681181365447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597044678156e1" y3="6.378676777634e0" z3="1.498304207873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716298995995e1" y3="7.148470549140e0" z3="-1.339211531926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968115687357e1" y3="4.298693702540e0" z3="1.439615554060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843845181197e1" y3="4.958128825528e0" z3="1.426494870248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848189748864e1" y3="6.384415741736e0" z3="-1.667321431056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970971764508e1" y3="7.114311522626e0" z3="1.832979653210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.154185082577e-3" y3="8.494395427869e0" z3="1.387999562959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211961534019e0" y3="9.218267624247e0" z3="2.323560590845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232228283262e0" y3="1.064764760570e1" z3="2.023654751368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168360362305e-2" y3="1.137182087687e1" z3="1.252764210427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.410371943762e0" y3="8.466897696190e0" z3="1.738442440794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220001050637e0" y3="9.186894593946e0" z3="-1.979152472504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253132798728e0" y3="1.067062128745e1" z3="-1.107219682690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513452760207e0" y3="1.137815915563e1" z3="1.907511856432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852444682198e0" y3="8.485229699330e0" z3="-1.779168375306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.624030624742e0" y3="9.234606588562e0" z3="2.212465510015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707068451901e0" y3="1.066648073719e1" z3="2.495342307610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918887936428e0" y3="1.135713152181e1" z3="2.285020981384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378062864874e0" y3="8.504039919917e0" z3="-1.759951492135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.077066757948e0" y3="9.263577665454e0" z3="-2.867471117506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134062710652e0" y3="1.066112210752e1" z3="1.016145262346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.347109103073e0" y3="1.133477128556e1" z3="1.968938561220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.798770187103e0" y3="8.515094780215e0" z3="-8.045302545986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589213453454e0" y3="9.252039197742e0" z3="1.468747267743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593195060681e0" y3="1.062409897206e1" z3="2.060442794799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829389349971e0" y3="1.134215992922e1" z3="2.121596435990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229124926793e1" y3="8.491825587741e0" z3="1.345216302367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110775157998e1" y3="9.259239670096e0" z3="-1.391177726171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107597352108e1" y3="1.068391271055e1" z3="1.091874155514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227164698595e1" y3="1.137630418236e1" z3="8.834992093200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477554383536e1" y3="8.516822840807e0" z3="2.535726606269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352995166566e1" y3="9.176620184011e0" z3="-6.652662887660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352208950593e1" y3="1.068190859542e1" z3="-1.565953799372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212679277e1" y3="1.138189124941e1" z3="1.064770128049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720500472109e1" y3="8.566011592097e0" z3="2.079195317501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596999432345e1" y3="9.247002892089e0" z3="2.797014110499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597766833521e1" y3="1.067388203437e1" z3="2.209883096977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721087060640e1" y3="1.138580999656e1" z3="1.579692432864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967943885611e1" y3="8.514935659800e0" z3="2.353019158502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843244776893e1" y3="9.237335044848e0" z3="2.374121063435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842720781936e1" y3="1.066401201126e1" z3="2.093277446324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966502332082e1" y3="1.135996548753e1" z3="1.799253558250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231687238371e-3" y3="1.276781187017e1" z3="1.007003250186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217114565373e0" y3="1.348376452629e1" z3="2.089810315032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203405537677e0" y3="1.489146948185e1" z3="1.548327721492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.617380660324e-3" y3="1.562537796642e1" z3="-2.377814187202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505581073964e0" y3="1.278075769676e1" z3="2.045845612879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270692431914e0" y3="1.348594728779e1" z3="-5.002691382246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.313085297082e0" y3="1.489692129217e1" z3="-1.934069590418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488148153316e0" y3="1.563154801029e1" z3="2.561189641952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922554771232e0" y3="1.277019128714e1" z3="2.389290899814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715845851115e0" y3="1.349055944516e1" z3="2.453748042271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693340689741e0" y3="1.492256293481e1" z3="2.900868194755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925403348021e0" y3="1.559850776592e1" z3="2.772274007648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373522037824e0" y3="1.276400156823e1" z3="2.568274039393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149269072055e0" y3="1.347112497261e1" z3="2.533076948128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161812513254e0" y3="1.488638316218e1" z3="2.741409517137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397376989906e0" y3="1.555566277616e1" z3="2.323068294133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834473937618e0" y3="1.272987897805e1" z3="2.143752690735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604294312844e0" y3="1.344614445458e1" z3="2.639207489251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600867296548e0" y3="1.485241735244e1" z3="2.424482575382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833358395516e0" y3="1.556109735741e1" z3="-9.619160892811e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228202430085e1" y3="1.277720270501e1" z3="1.550199895303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104582329328e1" y3="1.344377896909e1" z3="1.353698725947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107250574027e1" y3="1.485414284851e1" z3="1.070805106626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228973582378e1" y3="1.555136528174e1" z3="2.405281151489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474899507205e1" y3="1.279542131224e1" z3="1.534782766371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351815657002e1" y3="1.348082442788e1" z3="2.022665789958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351799735827e1" y3="1.488967497860e1" z3="2.542549509333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475992816752e1" y3="1.561999149300e1" z3="2.405269950840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722568583107e1" y3="1.281349701190e1" z3="1.727580794928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599877978551e1" y3="1.352474635258e1" z3="6.719570784277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599072220053e1" y3="1.493389045656e1" z3="2.361315652486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722236806415e1" y3="1.563662100403e1" z3="2.603070917990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966175447836e1" y3="1.278288732448e1" z3="1.860881082134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846153939581e1" y3="1.350338824233e1" z3="1.733086472907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846609870782e1" y3="1.491054647476e1" z3="2.493427026476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969414041515e1" y3="1.560330964300e1" z3="2.302558871283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.438243048412e-2" y3="1.708792253512e1" z3="-1.639964954711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229596476075e0" y3="1.774844636565e1" z3="1.009967444178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232886591292e0" y3="1.914118660652e1" z3="1.023828680370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.347786695785e-2" y3="1.983859708782e1" z3="7.338351091818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482018081843e0" y3="1.703128834079e1" z3="1.833965471578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270804155111e0" y3="1.776011198921e1" z3="3.443282597738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267802482565e0" y3="1.913280959654e1" z3="7.190151567255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514730783528e0" y3="1.984076490480e1" z3="1.334113725527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901147548074e0" y3="1.700152293338e1" z3="2.119226868298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713763891413e0" y3="1.773078411004e1" z3="1.715389820187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.743822292903e0" y3="1.914418272227e1" z3="8.305265332730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963708158202e0" y3="1.984824482100e1" z3="7.062166573267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427174361754e0" y3="1.695123079619e1" z3="-1.939340052143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.057991368761e0" y3="1.773750014884e1" z3="-1.869115053594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165931994116e0" y3="1.913916765339e1" z3="-5.925721850704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396405008778e0" y3="1.982390044464e1" z3="-1.361297542978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845954394806e0" y3="1.702093610107e1" z3="6.697252913448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636271215176e0" y3="1.772483020583e1" z3="1.346456456241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639067158928e0" y3="1.912352950612e1" z3="2.765294312726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869067320609e0" y3="1.984125412765e1" z3="7.847871597287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222513359419e1" y3="1.693739860767e1" z3="-1.295742630396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104235937753e1" y3="1.771900182847e1" z3="1.523355539406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108747146051e1" y3="1.912598885823e1" z3="3.561934133470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231476727964e1" y3="1.984670745158e1" z3="4.005138166428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478848594509e1" y3="1.702874034905e1" z3="1.546735178442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356931444669e1" y3="1.772633953680e1" z3="-2.471919980221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354060150299e1" y3="1.916257825286e1" z3="-5.441073799102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474023178851e1" y3="1.986259728954e1" z3="3.351712109644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722052148759e1" y3="1.704344951703e1" z3="2.099969501741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598968983118e1" y3="1.774889598206e1" z3="1.608872818058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599336167359e1" y3="1.916712969496e1" z3="4.518745207766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720146852996e1" y3="1.983897750464e1" z3="-9.223953581327e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968847293669e1" y3="1.704098729636e1" z3="1.778163713054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845372754511e1" y3="1.775784807805e1" z3="1.754526568193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844512606603e1" y3="1.917340129214e1" z3="8.479303371196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967601010148e1" y3="1.986196368609e1" z3="1.030192189126e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.820243826795e-2" y3="1.635074196187e1" z3="-1.502359850940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.735835759596e0" y3="1.717541216554e1" z3="-1.356380005710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298951643295e1" y3="1.721986765785e1" z3="-1.389104019999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.496236648223e0" y3="1.425585811652e1" z3="-1.501531832227e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.027927000957e1" y3="1.455148166608e1" z3="-1.505185479543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.682732923503e1" y3="1.389889111480e1" z3="-1.613759779978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.246330066642e0" y3="9.963873649380e0" z3="-1.408552431961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.817844774187e0" y3="8.860418928988e0" z3="-1.437754054876e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351570868161e1" y3="9.871231716612e0" z3="-1.349594659607e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.039607475664e0" y3="8.850803411261e0" z3="-1.345585416261e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042398107921e1" y3="8.885317721766e0" z3="-1.347349810218e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784250748950e1" y3="6.813970306315e0" z3="-1.364932715750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.856216680250e0" y3="2.510332300983e0" z3="-1.357038800598e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.533366712589e0" y3="2.478683498277e0" z3="-1.347753243797e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402646851359e1" y3="2.499894510735e0" z3="-1.354325508070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298310455326e0" y3="1.483126976642e0" z3="-1.312534977946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.849092984560e0" y3="1.020136172033e0" z3="-1.552047906680e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660835537440e1" y3="4.813809055154e-1" z3="-1.367924262286e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0244,-.0395,.0842;-1.1823,.6766,.0978;-1.172,2.1192,-.1177;.0585,2.8713,.095;2.5358,-.0207,.1554;1.2823,.6724,-.0987;1.3003,2.1558,-.0395;2.528,2.8379,.2907;4.9521,-.017,.1637;3.7307,.6995,.2153;3.7127,2.109,.2157;4.9292,2.858,-.0634;7.3935,-.0293,.0175;6.1895,.6607,.0805;6.226,2.1103,-.1175;7.4355,2.8458,.1459;9.8907,-.0144,.1566;8.6701,.7343,-.2151;8.6279,2.1422,.24;9.8449,2.8598,.3571;12.2933,-.009,.1717;11.0765,.6942,.2627;11.0721,2.1353,.3377;12.2721,2.8659,.254;14.7156,.0025,.0422;13.5089,.6926,.1102;13.5034,2.1333,-.0983;14.7706,2.8879,.0559;17.2473,.0172,-.2084;15.9525,.7705,-.1752;15.9942,2.1761,.1943;17.196,2.8594,.2618;19.6792,.0121,.1262;18.4649,.7425,.1192;18.4211,2.115,.1937;19.6453,2.8613,-.0505;.031,4.2379,.1438;-1.208,4.9737,.1806;-1.207,6.3993,.2572;.0292,7.0896,.2381;2.5062,4.2559,.2805;1.2723,4.9763,.1907;1.2664,6.3662,.1903;2.4803,7.0939,.2196;4.9521,4.2856,.206;3.7323,4.962,.3216;3.7302,6.3863,.3104;4.9268,7.0673,.2012;7.4122,4.2506,.1694;6.1706,4.9632,.2175;6.1666,6.3874,.2279;7.3811,7.064,.1289;9.8387,4.2664,.2851;8.6155,4.9722,.2164;8.5996,6.3849,.1803;9.8379,7.0782,.1476;12.2886,4.2736,.2755;11.0619,4.9807,.2812;11.0439,6.4105,.243;12.2904,7.1185,.2876;14.7618,4.3126,.2077;13.5416,5.0009,.2439;13.5349,6.4036,.2941;14.7681,7.0995,.2714;17.2179,4.2896,.1858;15.986,4.9892,.1681;15.9704,6.3787,.1498;17.163,7.1485,-.1339;19.6812,4.2987,.144;18.4385,4.9581,.1426;18.4819,6.3844,-.1667;19.7097,7.1143,.1833;-.0032,8.4944,.1388;-1.212,9.2183,.2324;-1.2322,10.6476,.2024;-.0117,11.3718,.1253;2.4104,8.4669,.1738;1.22,9.1869,-.1979;1.2531,10.6706,-.1107;2.5135,11.3782,.1908;4.8524,8.4852,-.1779;3.624,9.2346,.0221;3.7071,10.6665,.2495;4.9189,11.3571,.2285;7.3781,8.504,-.176;6.0771,9.2636,-.2867;6.1341,10.6611,.1016;7.3471,11.3348,.1969;9.7988,8.5151,-.0805;8.5892,9.252,.1469;8.5932,10.6241,.206;9.8294,11.3422,.2122;12.2912,8.4918,.1345;11.1078,9.2592,-.1391;11.076,10.6839,.1092;12.2716,11.3763,.0883;14.7755,8.5168,.2536;13.53,9.1766,-.0665;13.5221,10.6819,-.1566;14.7721,11.3819,.1065;17.205,8.566,.2079;15.97,9.247,.2797;15.9777,10.6739,.221;17.2109,11.3858,.158;19.6794,8.5149,.2353;18.4324,9.2373,.2374;18.4272,10.664,.2093;19.665,11.36,.1799;.0012,12.7678,.1007;-1.2171,13.4838,.209;-1.2034,14.8915,.1548;.0016,15.6254,-.2378;2.5056,12.7808,.2046;1.2707,13.4859,-.05;1.3131,14.8969,-.1934;2.4881,15.6315,.2561;4.9226,12.7702,.2389;3.7158,13.4906,.2454;3.6933,14.9226,.2901;4.9254,15.5985,.2772;7.3735,12.764,.2568;6.1493,13.4711,.2533;6.1618,14.8864,.2741;7.3974,15.5557,.2323;9.8345,12.7299,.2144;8.6043,13.4461,.2639;8.6009,14.8524,.2424;9.8334,15.5611,-.0096;12.282,12.7772,.155;11.0458,13.4438,.1354;11.0725,14.8541,.1071;12.2897,15.5514,.2405;14.749,12.7954,.1535;13.5182,13.4808,.2023;13.518,14.8897,.2543;14.7599,15.62,.2405;17.2257,12.8135,.0173;15.9988,13.5247,.0672;15.9907,14.9339,.2361;17.2224,15.6366,.2603;19.6618,12.7829,.1861;18.4615,13.5034,.1733;18.4661,14.9105,.2493;19.6941,15.6033,.2303;.0144,17.0879,-.164;-1.2296,17.7484,.101;-1.2329,19.1412,.1024;.0235,19.8386,.0734;2.482,17.0313,.1834;1.2708,17.7601,.0344;1.2678,19.1328,.0719;2.5147,19.8408,.1334;4.9011,17.0015,.2119;3.7138,17.7308,.1715;3.7438,19.1442,.0831;4.9637,19.8482,.0706;7.4272,16.9512,-.1939;6.058,17.7375,-.1869;6.1659,19.1392,-.0593;7.3964,19.8239,-.0136;9.846,17.0209,.067;8.6363,17.7248,.0135;8.6391,19.1235,.0277;9.8691,19.8413,.0785;12.2251,16.9374,-.1296;11.0424,17.719,.0152;11.0875,19.126,.0356;12.3148,19.8467,.0401;14.7885,17.0287,.1547;13.5693,17.7263,-.2472;13.5406,19.1626,-.0544;14.7402,19.8626,.0335;17.2205,17.0434,.21;15.9897,17.7489,.1609;15.9934,19.1671,.0452;17.2015,19.839,-.0092;19.6885,17.041,.1778;18.4537,17.7578,.1755;18.4451,19.1734,.0848;19.676,19.862,.103;-.0982,16.3507,-1.5024;6.7358,17.1754,-1.3564;12.9895,17.2199,-1.3891;1.4962,14.2559,-1.5015;10.2793,14.5515,-1.5052;16.8273,13.8989,-1.6138;1.2463,9.9639,-1.4086;6.8178,8.8604,-1.4378;13.5157,9.8712,-1.3496;4.0396,8.8508,-1.3456;10.424,8.8853,-1.3473;17.8425,6.814,-1.3649;-1.8562,2.5103,-1.357;5.5334,2.4787,-1.3478;14.0265,2.4999,-1.3543;1.2983,1.4831,-1.3125;8.8491,1.0201,-1.552;16.6084,.4814,-1.3679;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="52">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.441473761193e-2" y3="-3.950343840233e-2" z3="8.424159348660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182312137546e0" y3="6.765637396793e-1" z3="9.776235947204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171964308457e0" y3="2.119240783193e0" z3="-1.176561467738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.850254556805e-2" y3="2.871331218308e0" z3="9.501723366510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535759631531e0" y3="-2.073351107357e-2" z3="1.554239269511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282313837210e0" y3="6.723719565755e-1" z3="-9.873301627366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.300259509253e0" y3="2.155757988154e0" z3="-3.946103409064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528035110391e0" y3="2.837896173295e0" z3="2.907108218805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952077670504e0" y3="-1.699923531992e-2" z3="1.636859628229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730652270943e0" y3="6.994503106319e-1" z3="2.152801769816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712747586900e0" y3="2.109036171489e0" z3="2.157264281311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929243080940e0" y3="2.858031691306e0" z3="-6.342496923561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393529486452e0" y3="-2.933820718954e-2" z3="1.745016713937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189454039104e0" y3="6.606912172745e-1" z3="8.051166518790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.226020832561e0" y3="2.110310704964e0" z3="-1.174905888410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.435520195207e0" y3="2.845812892835e0" z3="1.459152643759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.890663725851e0" y3="-1.436414446630e-2" z3="1.565650644509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.670074863510e0" y3="7.343368954083e-1" z3="-2.150894639004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627903484602e0" y3="2.142223159678e0" z3="2.400401813980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844879775947e0" y3="2.859761882192e0" z3="3.570684299399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229331119317e1" y3="-8.972026059144e-3" z3="1.716970945326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107647659313e1" y3="6.941784744773e-1" z3="2.627465602842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107211583101e1" y3="2.135307724496e0" z3="3.376529801400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227210730992e1" y3="2.865866086864e0" z3="2.539857838453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471556013495e1" y3="2.472099520630e-3" z3="4.216505059027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350886330888e1" y3="6.925717309908e-1" z3="1.102286291141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350335800801e1" y3="2.133326956614e0" z3="-9.832971406201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477057130733e1" y3="2.887858705504e0" z3="5.594602072056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724733817989e1" y3="1.719833175664e-2" z3="-2.084434258494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595252682200e1" y3="7.704771913555e-1" z3="-1.752303000981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599415174288e1" y3="2.176129929803e0" z3="1.943486895839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719603493119e1" y3="2.859351314611e0" z3="2.618315497385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967919090981e1" y3="1.213424524424e-2" z3="1.261603892027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846488969987e1" y3="7.425391849515e-1" z3="1.191785980958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842108161982e1" y3="2.115040730080e0" z3="1.937105187262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964533069356e1" y3="2.861278511713e0" z3="-5.051438092569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.101327979837e-2" y3="4.237878828246e0" z3="1.438311112397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207955484314e0" y3="4.973703736422e0" z3="1.805785939116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206959853936e0" y3="6.399281344728e0" z3="2.572403218830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.923003028872e-2" y3="7.089597876090e0" z3="2.380682759711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506232222784e0" y3="4.255854319553e0" z3="2.804840986710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272336797216e0" y3="4.976276791182e0" z3="1.907412930856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266414904906e0" y3="6.366157898623e0" z3="1.903065558553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480337890189e0" y3="7.093889336525e0" z3="2.196223312755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952082063705e0" y3="4.285631741490e0" z3="2.059838765481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732348516803e0" y3="4.961975798532e0" z3="3.216015876763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730248399979e0" y3="6.386332962530e0" z3="3.103848381409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926780486137e0" y3="7.067329412707e0" z3="2.011744869107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412156862221e0" y3="4.250633148549e0" z3="1.694337542923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170562611662e0" y3="4.963171516294e0" z3="2.175126277785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166638502185e0" y3="6.387431130185e0" z3="2.279273049325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381087617162e0" y3="7.063965281161e0" z3="1.289250938182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838675826580e0" y3="4.266422770503e0" z3="2.851291132952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615461648872e0" y3="4.972204484840e0" z3="2.163672045230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599596786998e0" y3="6.384943428918e0" z3="1.803351991636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837877653933e0" y3="7.078191827587e0" z3="1.475660665523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228860395069e1" y3="4.273561048658e0" z3="2.755024504403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106187173605e1" y3="4.980691457762e0" z3="2.812230525517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104394542358e1" y3="6.410501674155e0" z3="2.429517310657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229037926526e1" y3="7.118500309760e0" z3="2.875899504861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476180787793e1" y3="4.312605898900e0" z3="2.076994298067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354161022213e1" y3="5.000854344804e0" z3="2.439235934999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353494934206e1" y3="6.403628208920e0" z3="2.941391292208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476809371216e1" y3="7.099513238675e0" z3="2.714237698364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721786854133e1" y3="4.289552417291e0" z3="1.858451376870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598596365811e1" y3="4.989218115012e0" z3="1.681181365447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597044678156e1" y3="6.378676777634e0" z3="1.498304207873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716298995995e1" y3="7.148470549140e0" z3="-1.339211531926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968115687357e1" y3="4.298693702540e0" z3="1.439615554060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843845181197e1" y3="4.958128825528e0" z3="1.426494870248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848189748864e1" y3="6.384415741736e0" z3="-1.667321431056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970971764508e1" y3="7.114311522626e0" z3="1.832979653210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.154185082577e-3" y3="8.494395427869e0" z3="1.387999562959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211961534019e0" y3="9.218267624247e0" z3="2.323560590845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232228283262e0" y3="1.064764760570e1" z3="2.023654751368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168360362305e-2" y3="1.137182087687e1" z3="1.252764210427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.410371943762e0" y3="8.466897696190e0" z3="1.738442440794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220001050637e0" y3="9.186894593946e0" z3="-1.979152472504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253132798728e0" y3="1.067062128745e1" z3="-1.107219682690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513452760207e0" y3="1.137815915563e1" z3="1.907511856432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.852444682198e0" y3="8.485229699330e0" z3="-1.779168375306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.624030624742e0" y3="9.234606588562e0" z3="2.212465510015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707068451901e0" y3="1.066648073719e1" z3="2.495342307610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918887936428e0" y3="1.135713152181e1" z3="2.285020981384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378062864874e0" y3="8.504039919917e0" z3="-1.759951492135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.077066757948e0" y3="9.263577665454e0" z3="-2.867471117506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134062710652e0" y3="1.066112210752e1" z3="1.016145262346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.347109103073e0" y3="1.133477128556e1" z3="1.968938561220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.798770187103e0" y3="8.515094780215e0" z3="-8.045302545986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589213453454e0" y3="9.252039197742e0" z3="1.468747267743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593195060681e0" y3="1.062409897206e1" z3="2.060442794799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829389349971e0" y3="1.134215992922e1" z3="2.121596435990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229124926793e1" y3="8.491825587741e0" z3="1.345216302367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110775157998e1" y3="9.259239670096e0" z3="-1.391177726171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107597352108e1" y3="1.068391271055e1" z3="1.091874155514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227164698595e1" y3="1.137630418236e1" z3="8.834992093200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477554383536e1" y3="8.516822840807e0" z3="2.535726606269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352995166566e1" y3="9.176620184011e0" z3="-6.652662887660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352208950593e1" y3="1.068190859542e1" z3="-1.565953799372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212679277e1" y3="1.138189124941e1" z3="1.064770128049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720500472109e1" y3="8.566011592097e0" z3="2.079195317501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596999432345e1" y3="9.247002892089e0" z3="2.797014110499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597766833521e1" y3="1.067388203437e1" z3="2.209883096977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721087060640e1" y3="1.138580999656e1" z3="1.579692432864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967943885611e1" y3="8.514935659800e0" z3="2.353019158502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843244776893e1" y3="9.237335044848e0" z3="2.374121063435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842720781936e1" y3="1.066401201126e1" z3="2.093277446324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966502332082e1" y3="1.135996548753e1" z3="1.799253558250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231687238371e-3" y3="1.276781187017e1" z3="1.007003250186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217114565373e0" y3="1.348376452629e1" z3="2.089810315032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203405537677e0" y3="1.489146948185e1" z3="1.548327721492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.617380660324e-3" y3="1.562537796642e1" z3="-2.377814187202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505581073964e0" y3="1.278075769676e1" z3="2.045845612879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270692431914e0" y3="1.348594728779e1" z3="-5.002691382246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.313085297082e0" y3="1.489692129217e1" z3="-1.934069590418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488148153316e0" y3="1.563154801029e1" z3="2.561189641952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922554771232e0" y3="1.277019128714e1" z3="2.389290899814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715845851115e0" y3="1.349055944516e1" z3="2.453748042271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693340689741e0" y3="1.492256293481e1" z3="2.900868194755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925403348021e0" y3="1.559850776592e1" z3="2.772274007648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373522037824e0" y3="1.276400156823e1" z3="2.568274039393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149269072055e0" y3="1.347112497261e1" z3="2.533076948128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161812513254e0" y3="1.488638316218e1" z3="2.741409517137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397376989906e0" y3="1.555566277616e1" z3="2.323068294133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834473937618e0" y3="1.272987897805e1" z3="2.143752690735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604294312844e0" y3="1.344614445458e1" z3="2.639207489251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600867296548e0" y3="1.485241735244e1" z3="2.424482575382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833358395516e0" y3="1.556109735741e1" z3="-9.619160892811e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228202430085e1" y3="1.277720270501e1" z3="1.550199895303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104582329328e1" y3="1.344377896909e1" z3="1.353698725947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107250574027e1" y3="1.485414284851e1" z3="1.070805106626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228973582378e1" y3="1.555136528174e1" z3="2.405281151489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474899507205e1" y3="1.279542131224e1" z3="1.534782766371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351815657002e1" y3="1.348082442788e1" z3="2.022665789958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351799735827e1" y3="1.488967497860e1" z3="2.542549509333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475992816752e1" y3="1.561999149300e1" z3="2.405269950840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722568583107e1" y3="1.281349701190e1" z3="1.727580794928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599877978551e1" y3="1.352474635258e1" z3="6.719570784277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599072220053e1" y3="1.493389045656e1" z3="2.361315652486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722236806415e1" y3="1.563662100403e1" z3="2.603070917990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966175447836e1" y3="1.278288732448e1" z3="1.860881082134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846153939581e1" y3="1.350338824233e1" z3="1.733086472907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846609870782e1" y3="1.491054647476e1" z3="2.493427026476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969414041515e1" y3="1.560330964300e1" z3="2.302558871283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.438243048412e-2" y3="1.708792253512e1" z3="-1.639964954711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229596476075e0" y3="1.774844636565e1" z3="1.009967444178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232886591292e0" y3="1.914118660652e1" z3="1.023828680370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.347786695785e-2" y3="1.983859708782e1" z3="7.338351091818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482018081843e0" y3="1.703128834079e1" z3="1.833965471578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270804155111e0" y3="1.776011198921e1" z3="3.443282597738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267802482565e0" y3="1.913280959654e1" z3="7.190151567255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514730783528e0" y3="1.984076490480e1" z3="1.334113725527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901147548074e0" y3="1.700152293338e1" z3="2.119226868298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713763891413e0" y3="1.773078411004e1" z3="1.715389820187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.743822292903e0" y3="1.914418272227e1" z3="8.305265332730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.963708158202e0" y3="1.984824482100e1" z3="7.062166573267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427174361754e0" y3="1.695123079619e1" z3="-1.939340052143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.057991368761e0" y3="1.773750014884e1" z3="-1.869115053594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165931994116e0" y3="1.913916765339e1" z3="-5.925721850704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396405008778e0" y3="1.982390044464e1" z3="-1.361297542978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845954394806e0" y3="1.702093610107e1" z3="6.697252913448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636271215176e0" y3="1.772483020583e1" z3="1.346456456241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639067158928e0" y3="1.912352950612e1" z3="2.765294312726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869067320609e0" y3="1.984125412765e1" z3="7.847871597287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222513359419e1" y3="1.693739860767e1" z3="-1.295742630396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104235937753e1" y3="1.771900182847e1" z3="1.523355539406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108747146051e1" y3="1.912598885823e1" z3="3.561934133470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231476727964e1" y3="1.984670745158e1" z3="4.005138166428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478848594509e1" y3="1.702874034905e1" z3="1.546735178442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356931444669e1" y3="1.772633953680e1" z3="-2.471919980221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354060150299e1" y3="1.916257825286e1" z3="-5.441073799102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474023178851e1" y3="1.986259728954e1" z3="3.351712109644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722052148759e1" y3="1.704344951703e1" z3="2.099969501741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598968983118e1" y3="1.774889598206e1" z3="1.608872818058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599336167359e1" y3="1.916712969496e1" z3="4.518745207766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720146852996e1" y3="1.983897750464e1" z3="-9.223953581327e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968847293669e1" y3="1.704098729636e1" z3="1.778163713054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845372754511e1" y3="1.775784807805e1" z3="1.754526568193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844512606603e1" y3="1.917340129214e1" z3="8.479303371196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967601010148e1" y3="1.986196368609e1" z3="1.030192189126e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.820243826795e-2" y3="1.635074196187e1" z3="-1.502359850940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.735835759596e0" y3="1.717541216554e1" z3="-1.356380005710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298951643295e1" y3="1.721986765785e1" z3="-1.389104019999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.496236648223e0" y3="1.425585811652e1" z3="-1.501531832227e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.027927000957e1" y3="1.455148166608e1" z3="-1.505185479543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.682732923503e1" y3="1.389889111480e1" z3="-1.613759779978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.246330066642e0" y3="9.963873649380e0" z3="-1.408552431961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.817844774187e0" y3="8.860418928988e0" z3="-1.437754054876e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351570868161e1" y3="9.871231716612e0" z3="-1.349594659607e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.039607475664e0" y3="8.850803411261e0" z3="-1.345585416261e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042398107921e1" y3="8.885317721766e0" z3="-1.347349810218e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784250748950e1" y3="6.813970306315e0" z3="-1.364932715750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.856216680250e0" y3="2.510332300983e0" z3="-1.357038800598e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.533366712589e0" y3="2.478683498277e0" z3="-1.347753243797e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402646851359e1" y3="2.499894510735e0" z3="-1.354325508070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298310455326e0" y3="1.483126976642e0" z3="-1.312534977946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.849092984560e0" y3="1.020136172033e0" z3="-1.552047906680e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660835537440e1" y3="4.813809055154e-1" z3="-1.367924262286e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0244,-.0395,.0842;-1.1823,.6766,.0978;-1.172,2.1192,-.1177;.0585,2.8713,.095;2.5358,-.0207,.1554;1.2823,.6724,-.0987;1.3003,2.1558,-.0395;2.528,2.8379,.2907;4.9521,-.017,.1637;3.7307,.6995,.2153;3.7127,2.109,.2157;4.9292,2.858,-.0634;7.3935,-.0293,.0175;6.1895,.6607,.0805;6.226,2.1103,-.1175;7.4355,2.8458,.1459;9.8907,-.0144,.1566;8.6701,.7343,-.2151;8.6279,2.1422,.24;9.8449,2.8598,.3571;12.2933,-.009,.1717;11.0765,.6942,.2627;11.0721,2.1353,.3377;12.2721,2.8659,.254;14.7156,.0025,.0422;13.5089,.6926,.1102;13.5034,2.1333,-.0983;14.7706,2.8879,.0559;17.2473,.0172,-.2084;15.9525,.7705,-.1752;15.9942,2.1761,.1943;17.196,2.8594,.2618;19.6792,.0121,.1262;18.4649,.7425,.1192;18.4211,2.115,.1937;19.6453,2.8613,-.0505;.031,4.2379,.1438;-1.208,4.9737,.1806;-1.207,6.3993,.2572;.0292,7.0896,.2381;2.5062,4.2559,.2805;1.2723,4.9763,.1907;1.2664,6.3662,.1903;2.4803,7.0939,.2196;4.9521,4.2856,.206;3.7323,4.962,.3216;3.7302,6.3863,.3104;4.9268,7.0673,.2012;7.4122,4.2506,.1694;6.1706,4.9632,.2175;6.1666,6.3874,.2279;7.3811,7.064,.1289;9.8387,4.2664,.2851;8.6155,4.9722,.2164;8.5996,6.3849,.1803;9.8379,7.0782,.1476;12.2886,4.2736,.2755;11.0619,4.9807,.2812;11.0439,6.4105,.243;12.2904,7.1185,.2876;14.7618,4.3126,.2077;13.5416,5.0009,.2439;13.5349,6.4036,.2941;14.7681,7.0995,.2714;17.2179,4.2896,.1858;15.986,4.9892,.1681;15.9704,6.3787,.1498;17.163,7.1485,-.1339;19.6812,4.2987,.144;18.4385,4.9581,.1426;18.4819,6.3844,-.1667;19.7097,7.1143,.1833;-.0032,8.4944,.1388;-1.212,9.2183,.2324;-1.2322,10.6476,.2024;-.0117,11.3718,.1253;2.4104,8.4669,.1738;1.22,9.1869,-.1979;1.2531,10.6706,-.1107;2.5135,11.3782,.1908;4.8524,8.4852,-.1779;3.624,9.2346,.0221;3.7071,10.6665,.2495;4.9189,11.3571,.2285;7.3781,8.504,-.176;6.0771,9.2636,-.2867;6.1341,10.6611,.1016;7.3471,11.3348,.1969;9.7988,8.5151,-.0805;8.5892,9.252,.1469;8.5932,10.6241,.206;9.8294,11.3422,.2122;12.2912,8.4918,.1345;11.1078,9.2592,-.1391;11.076,10.6839,.1092;12.2716,11.3763,.0883;14.7755,8.5168,.2536;13.53,9.1766,-.0665;13.5221,10.6819,-.1566;14.7721,11.3819,.1065;17.205,8.566,.2079;15.97,9.247,.2797;15.9777,10.6739,.221;17.2109,11.3858,.158;19.6794,8.5149,.2353;18.4324,9.2373,.2374;18.4272,10.664,.2093;19.665,11.36,.1799;.0012,12.7678,.1007;-1.2171,13.4838,.209;-1.2034,14.8915,.1548;.0016,15.6254,-.2378;2.5056,12.7808,.2046;1.2707,13.4859,-.05;1.3131,14.8969,-.1934;2.4881,15.6315,.2561;4.9226,12.7702,.2389;3.7158,13.4906,.2454;3.6933,14.9226,.2901;4.9254,15.5985,.2772;7.3735,12.764,.2568;6.1493,13.4711,.2533;6.1618,14.8864,.2741;7.3974,15.5557,.2323;9.8345,12.7299,.2144;8.6043,13.4461,.2639;8.6009,14.8524,.2424;9.8334,15.5611,-.0096;12.282,12.7772,.155;11.0458,13.4438,.1354;11.0725,14.8541,.1071;12.2897,15.5514,.2405;14.749,12.7954,.1535;13.5182,13.4808,.2023;13.518,14.8897,.2543;14.7599,15.62,.2405;17.2257,12.8135,.0173;15.9988,13.5247,.0672;15.9907,14.9339,.2361;17.2224,15.6366,.2603;19.6618,12.7829,.1861;18.4615,13.5034,.1733;18.4661,14.9105,.2493;19.6941,15.6033,.2303;.0144,17.0879,-.164;-1.2296,17.7484,.101;-1.2329,19.1412,.1024;.0235,19.8386,.0734;2.482,17.0313,.1834;1.2708,17.7601,.0344;1.2678,19.1328,.0719;2.5147,19.8408,.1334;4.9011,17.0015,.2119;3.7138,17.7308,.1715;3.7438,19.1442,.0831;4.9637,19.8482,.0706;7.4272,16.9512,-.1939;6.058,17.7375,-.1869;6.1659,19.1392,-.0593;7.3964,19.8239,-.0136;9.846,17.0209,.067;8.6363,17.7248,.0135;8.6391,19.1235,.0277;9.8691,19.8413,.0785;12.2251,16.9374,-.1296;11.0424,17.719,.0152;11.0875,19.126,.0356;12.3148,19.8467,.0401;14.7885,17.0287,.1547;13.5693,17.7263,-.2472;13.5406,19.1626,-.0544;14.7402,19.8626,.0335;17.2205,17.0434,.21;15.9897,17.7489,.1609;15.9934,19.1671,.0452;17.2015,19.839,-.0092;19.6885,17.041,.1778;18.4537,17.7578,.1755;18.4451,19.1734,.0848;19.676,19.862,.103;-.0982,16.3507,-1.5024;6.7358,17.1754,-1.3564;12.9895,17.2199,-1.3891;1.4962,14.2559,-1.5015;10.2793,14.5515,-1.5052;16.8273,13.8989,-1.6138;1.2463,9.9639,-1.4086;6.8178,8.8604,-1.4378;13.5157,9.8712,-1.3496;4.0396,8.8508,-1.3456;10.424,8.8853,-1.3473;17.8425,6.814,-1.3649;-1.8562,2.5103,-1.357;5.5334,2.4787,-1.3478;14.0265,2.4999,-1.3543;1.2983,1.4831,-1.3125;8.8491,1.0201,-1.552;16.6084,.4814,-1.3679;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.9411557</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35811.4897996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4982451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36820.6170841</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35753.5579823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-1.9521378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9318460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.8066497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0981081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.8520124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.1704938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3913849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.3059188</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35809.7994415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2636868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.0983579</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35810.7815244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2307922</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.2979865</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.1816651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2282791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.9949349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.2718715</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1204268</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.8280075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.6933066</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2972394</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.3494605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.0836513</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2409303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.9767652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.0645858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2432169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2433290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35835.3422260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2650287</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2630795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.0926140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2494377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2598528</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.4646701</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2411868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2927749</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.3039603</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1944856</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3796957</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.4028678</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2153057</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3229052</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.9544999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1966415</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3803094</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2376222</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2037179</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3425416</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3464043</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2086880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3389715</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2718797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2078521</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3229094</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2528764</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2081503</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3181739</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2409034</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2078195</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3167494</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2305987</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2073079</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3193266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2824224</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2075791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3206369</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3033413</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2076147</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3219367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3200182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2074723</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3226785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3287489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2075324</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.318697</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.585749688539e-1 -1.976078618950e-2 4.156923633747e-2 -4.943631398684e-1 -2.682837707027e-1 4.514019169505e-2 3.636253446150e-1 5.829972137468e-2 -5.405649337778e-1 -8.074344211111e-1 -6.440520688109e-2 3.563774662310e-1 -3.094083672649e-1 -2.960718741255e-1 -5.686463602470e-2 -5.756250779321e-2 -4.573829636525e-2 -1.211250744434e-1 -3.660586381719e-1 3.286145302072e-1 3.777970505190e-1 3.574747377292e-1 2.719125850616e-1 -3.192108918223e-1 8.760164018138e-1 3.727496907329e-1 -1.966841798800e-1 -2.222746669660e-1 -4.219577566354e-1 -3.432502949118e-1 -1.219601347277e-1 8.842813081018e-1 3.669958221756e-2 7.621900219252e-3 -3.168638502814e-1 -2.670681001480e-2 -1.131854164298e-1 -3.373611875016e-2 7.123117590049e-2 2.688247960011e-1 -1.652932412338e-1 1.529971623539e-1 -5.925042949333e-1 -2.926011213608e-1 -4.895059758196e-1 2.523716411294e-1 1.338231478330e-1 5.966313756045e-3 -1.719507143975e-1 -8.543161521524e-2 
1.265469150788e-1 -4.814778537144e-1 -7.650685083867e-1 1.774291337383e-1 1.232985787229e-1 3.270151093225e-1 -1.079045822403e-1 4.910296202121e-1 -6.522800116349e-1 -1.136259942877e-1 5.326499022193e-1 -3.288740989977e-1 1.356721284540e-1 -3.087660862607e-1 6.495927087283e-2 -4.939302767238e-2 7.345054958140e-2 8.198203988797e-1 -4.833220959777e-3 -4.372088900926e-1 -4.903721786721e-1 -2.928832928921e-2 -2.662690870957e-1 4.827315513021e-1 2.034442377906e-2 4.477539545786e-1 -8.029821886729e-1 3.388475123867e-1 -6.327232656958e-1 6.211364702653e-1 6.569861376237e-1 -6.891942912243e-1 -3.532752689189e-1 -8.570720268542e-1 3.610336509066e-1 -7.393388672010e-1 1.028571684975e0 -1.037758151003e0 4.436776853287e-2 1.227250041222e0 2.517837111913e-1 4.730430835024e-2 -2.052832474416e-1 6.845548616572e-2 -7.181746405933e-1 -2.212803655419e-1 1.232416500524e0 8.072120250812e-2 -5.573813450063e-2 -1.267112621089e-1 -8.170572262016e-2 -1.130521428534e-1 -3.396339373051e-2 5.634599222643e-1 1.505267592744e-2 
1.677245857472e-1 -1.456488212714e-1 -4.618642582641e-1 1.043628807615e-1 7.617820102271e-1 2.968734915777e-1 -3.349983599723e-1 -3.140054097176e-1 -1.224271473744e-1 5.568942012447e-1 -3.501428438406e-1 6.822490037141e-2 -2.527725142613e-1 4.373636156937e-1 -1.424243712143e-1 -1.496934548904e-1 3.125246582179e-2 8.486836908825e-2 1.966924425916e-1 -7.842118606751e-1 2.277657767528e-1 -5.876598270655e-1 2.556484009822e-2 1.186265162064e-1 -5.677927516447e-3 6.458130779136e-2 4.585201645895e-1 -6.347029657277e-2 -3.231451889066e-1 1.260495916565e-1 -1.141706209678e-1 4.614479173080e-1 1.406172822930e-1 -1.765108595718e-1 -2.452483567354e-1 -1.043565128911e-1 3.265026799192e-2 4.985740284207e-1 -4.666573654947e-1 -6.141296661069e-1 1.037773644153e-1 2.159798440393e-1 2.304655711694e-1 -1.115895707146e-2 4.990730275468e-3 -1.372883476817e-1 -3.227069513495e-1 -8.884025950661e-2 -9.784388165034e-2 8.062441557886e-1 -3.031383309802e-1 2.868883105376e-1 1.469779232520e-1 2.249366811398e-1 1.477265543507e-1 
-2.139957951302e-1 2.862706547258e-1 3.821288855986e-1 -2.376455170616e-1 5.835730914097e-2 -4.062875793009e-1 2.140258694775e-1 1.032762851180e-1 -8.689524844639e-2 1.806682301666e-1 -8.171277006832e-2 2.835725035664e-1 1.566188157592e-2 2.574514296364e-1 1.973637553397e-1 -6.841565227262e-1 1.088677944448e-1 -1.916699688408e-2 3.449852901140e-1 -2.796266280541e-1 -4.956036603514e-1 -7.002913905883e-2 8.806180292669e-2 -4.818659787336e-1 -2.859068295095e-1 1.504955223431e-1 -2.545770223795e-1 4.758629414834e-2 1.196786381898e-1 -4.158148015960e-2 -7.942917051701e-3 2.935858455475e-1 6.035052141247e-1 -4.627378091594e-1 7.687399921528e-2 -4.445084391418e-2 2.070627627532e-1 6.871445057223e-2 -2.612419758153e-1 1.003438695290e0 5.020759367507e-2 4.670957000505e-1 -5.824526479947e-2 3.230736633235e-1 8.131370936797e-2 -1.808811759585e-1 4.528190054116e-1 -5.783825818356e-2 4.132305105305e-1 -3.865293111581e-1 3.219026127549e-1 3.181560712245e-1 8.253585294869e-1 -8.804737347555e-1 -5.402707212928e-2 
-2.944581301907e-1 -7.818485736799e-1 -2.371825671317e-1 -1.377337958257e-2 3.330595179211e-1 -6.116661525874e-2 -2.309660152473e-1 3.727429034720e-1 2.782180579223e-1 -1.882230031356e-1 2.020765329877e-1 5.667689576875e-1 -6.416080012113e-2 7.607392631213e-1 1.343739204753e-1 9.101223327580e-2 -3.555511028381e-1 -2.194527020844e-2 1.094494225094e0 -1.291840411207e-1 3.369500275277e-1 -2.672910145256e-1 -4.927771657434e-1 1.446432571518e-1 3.635058422099e-2 1.105558369592e-1 -4.631088698942e-1 -1.945562043595e-1 9.933651892791e-2 2.099447384850e-1 -3.923367149791e-1 -1.073810869779e0 2.077377619385e-1 -2.315808759942e-1 3.454360311908e-2 2.339222748952e-1 1.312059073081e-1 1.703070416915e-1 -1.329163455063e-1 1.009304075736e0 1.564876057999e0 -3.956631016254e-1 8.600682387052e-1 2.135389552540e-1 5.525127931042e-2 -2.449181038683e-1 1.221121456989e-1 2.682676346732e-1 -8.384433709240e-2 9.606949672374e-1 -2.418205456199e-1 -9.210493292042e-2 -6.647865509608e-1 8.166544469024e-2 -1.323333162559e-1 
-2.137709406409e-1 -2.732600525383e-1 -1.712378971167e-1 5.475985417361e-1 -7.526576586959e-2 9.907946243029e-3 3.472180148683e-1 -6.126965294163e-1 3.735257214205e-1 -9.250957664743e-1 -4.150784670255e-1 -2.564817415659e-2 8.698534329251e-2 -9.367056574878e-3 6.032928272784e-2 -2.797300979118e-1 7.707388486992e-2 1.495713122937e-1 1.297019923095e-1 -1.212468851731e-1 -3.237883655199e-1 5.572377576382e-1 -3.646635987656e-2 1.363217225627e-1 1.489059592294e-1 1.201190934577e-1 1.224209233647e-2 3.152208195960e-2 3.874477270761e-1 5.529837125016e-3 1.793806568304e-1 -2.849738046698e-1 -9.902917841403e-2 1.609331424672e-1 7.701134471076e-2 -1.540792253296e-1 6.263130653977e-3 4.797171606057e-1 -4.602317441657e-1 2.146917967971e-1 -6.138694660977e-1 -2.645961621943e-1 -5.280446555026e-1 2.091984827409e-2 -3.696252060809e-2 -1.229713793575e-1 -5.015172959756e-2 -7.891865926993e-2 -2.193064166910e-1 2.056308252972e-1 7.018719077457e-2 2.251301310049e-2 6.347985194190e-2 2.174887846026e-1 1.989893277917e-1 
-4.779939068249e-1 2.884649085838e-2 4.040468927541e-1 5.399925603499e-1 -3.002031259143e-1 -4.050316779525e-1 5.882179487484e-2 -2.061334289211e-1 2.715835265344e-1 -6.095363689720e-1 -3.203394404963e-1 1.393839720356e-1 -4.660496717711e-1 6.758766179279e-2 -1.631971310258e-1 -1.620943786342e0 -1.232548674564e0 -7.312507416386e-1 1.755901298577e0 -9.012775315048e-1 2.973708926161e-1 1.124218690737e-1 -6.192506433472e-1 3.858704353882e-2 2.116486397895e-1 3.928191729089e-1 -6.177862657927e-1 -6.003835115395e-2 2.844481855666e-1 1.504055045399e-1 -4.464825738680e-1 1.596984240913e-1 2.927029705240e-1 6.646885479947e-1 1.062406978933e-1 -3.820960078935e-2 -4.001593012717e-1 2.775742649466e-1 3.530941145626e-1 3.784907967192e-1 2.384620028060e-1 -8.783268915285e-2 -2.918593452198e-1 -1.240323973912e-1 4.648119954169e-2 -1.349235257882e-2 -1.335057535012e-1 -9.122970973917e-2 1.364410257815e-1 2.820344690499e-1 -5.577173093746e-1 1.952434924382e-1 3.605940020311e-1 -3.590649089201e-1 -3.371314946403e-2 
2.684537214773e-1 -3.623063453095e-1 -5.062171891711e-1 -1.073366131490e0 2.569278672345e-2 -7.806689681258e-2 3.305962856380e-1 3.195437086092e-1 -1.216600191465e0 1.207430009356e0 -4.165763361162e-1 -2.420661249763e-1 -8.791161756922e-1 5.469366813994e-1 1.532987212145e-1 -6.704662116991e-1 1.343858036143e-4 -2.354914578027e-1 -2.914413647727e-1 4.430541121730e-1 -4.177517769386e-1 -9.773433565254e-2 -1.027642596220e-1 8.087759685512e-1 -1.614610294775e-1 2.183921442957e-1 2.268000785764e-1 7.739326751100e-2 6.303215114210e-1 -1.553698808386e-1 -6.080094089475e-1 -6.787038639616e-1 3.206488200901e-1 -1.410768121685e0 3.598196721321e-1 1.089381163140e0 5.294631618487e-1 -9.905355505865e-2 -8.413507602699e-2 1.371081129029e-1 2.445658204767e-1 -1.727041414282e-1 3.887981452530e-1 2.290181838662e-1 3.510212818086e-1 3.269093094134e-1 -1.369670553436e-1 1.615346658667e-1 1.857938680215e-1 -3.126854189200e-2 1.045532864199e-1 -1.134533708113e-1 -7.098022470521e-2 -1.002914543954e0 -7.758921682689e-1 
-3.484873100985e-1 2.260697194724e-1 1.328361303333e-1 1.120734690130e0 7.904756510706e-1 1.210030540019e-1 -4.765897927997e-1 2.425961932504e-2 2.239581090920e-1 -3.257132312685e-1 4.261554582604e-2 1.382472756905e-1 4.324911428294e-1 -1.833688392172e-1 1.093884780154e-1 2.973807881004e-1 4.633999218043e-1 5.162926838038e-2 1.791706994287e-1 1.553363707673e-1 2.640637606107e-2 -2.625978889505e-1 -1.744782794475e-1 -4.265217534037e-1 -3.157375847828e-1 -2.948723560167e-1 3.943390559517e-1 -1.022627541295e0 -1.077958468054e-1 4.329409590670e-1 -7.510621562761e-2 2.508161345286e-1 1.317809735544e-1 -3.844801746707e-1 2.256523833883e-1 1.676262840307e0 2.620522337324e0 -1.989205778027e0 -3.256464377913e-1 2.632884786802e-1 1.621497230166e0 4.538038651409e-1 -4.682975798910e-1 3.313311126314e-1 -3.346072743653e-2 -3.953626014792e-1 -6.867256986064e-1 -5.067755915716e-1 2.336060870324e-1 2.671817187759e-1 5.273788883746e-2 8.580770285136e-2 -2.302596503091e-1 -2.996316551058e-1 -3.602830870955e-2 
-8.864649248365e-2 1.601150106627e-1 2.741529109565e0 1.093008033457e0 -7.348181876693e-1 -7.314876281766e-2 2.258786007451e-1 9.955914850622e-2 -2.512888950203e-1 -2.128964800849e-2 8.577271312187e-2 1.205796255241e-1 -1.121786001325e-1 -3.192235059637e-2 -9.244482091616e-2 -2.056564952611e-1 -1.210918912935e-1 -5.977339689875e-2 -3.371810812120e-1 1.583027799805e0 -4.693974920261e-1 5.051975870138e-1 3.359875835573e-1 3.802469883892e-1 3.878155167429e-1 -1.534272470913e-1 3.132990099311e-1 -6.024348298904e-2 3.604270163618e-1 7.410809516582e-2 -2.757798921788e-1 1.281437214696e-1 -4.558243046146e-2 -2.522722137505e-1 -9.467596683867e-2 4.111705539052e-1 4.674422448513e-1 1.532755362118e-1 -5.807170040682e-1 -1.051619776020e-1 8.392148324128e-2 1.367359555363e-1 -2.020192551078e-1 1.633066062663e-3 -3.309059287954e-1 -1.110768866585e0 2.492964367653e-1 -4.715112635185e-1 7.015756016458e-1 6.478351615399e-2 1.560091855707e-1 1.707394127795e-1 9.334777412856e-1 -1.150718460941e0 6.179726206408e-1 
-1.947284546134e0 -1.402631690919e0 -6.445011047769e-1 -1.316599325923e0 -5.087494403373e-1 -8.969549029827e-1 1.905626733550e0 7.596587757706e-1 2.917134171174e0 1.291015096962e0 -1.319795635281e0 -2.463298626126e0 1.785762893942e0 3.135034422393e-1 4.515231968950e-2 -1.730092966789e-1 -7.668304213450e-2 2.996972342625e-1 -1.249665574976e0 3.670558356257e-1 1.444360419315e-1 -4.549332602280e-1 5.020545170804e-1 -2.376764056602e-1 -4.384721906341e-1 -1.202382168926e-2 -2.289163328597e-1 -7.733794824788e-1 -1.244598634683e-1 -5.900115432476e-2 -4.953853803432e-1 -6.890451479930e-2 -5.367869344907e-2 3.870614350518e-1 -2.603706998069e-2 2.541857307654e-1 1.879886715108e-1 1.094045328112e0 5.149584771013e-1 1.001440648465e-2 3.927675314559e-1 -4.718076939974e-1 -8.162467292233e-1 -3.835324426503e-1 3.101715536813e-1 -4.543301277547e-1 2.200854842082e-1 5.226456202387e-2 -2.670910683970e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.809550814078e-2 -2.569060042483e-1 -6.614790279380e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.917134171174e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.314434505767e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.917134171174e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019681008653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904886544925e-1 5.102320081407e-1 4.606704460121e-1 7.657714110698e-1 4.521034409946e-1 5.099019129390e-1 1.770189748300e-1 4.898988551882e-1 4.986681801721e-2 3.455279766191e-2 3.731764626021e-3 2.983617180395e-2 4.560775287647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013851117994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003749674941e-1 5.066865726295e-1 4.638933972910e-1 7.681615489418e-1 4.577693996320e-1 4.765229458408e-1 1.743413256797e-1 5.054626438983e-1 4.540214761212e-2 2.668026927159e-2 4.487108405384e-3 3.504400810586e-2 4.902478319150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975913076025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897192258103e-1 5.897514365241e-1 3.830427456290e-1 5.934415954902e-1 3.827989340787e-1 5.497431081375e-1 2.845723439845e-1 5.197811405205e-1 5.099621039020e-2 6.070335017932e-2 5.862561729921e-2 5.817796690072e-2 5.455940108083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026992152799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082111346176e-1 5.043012095489e-1 4.593814410515e-1 7.610167255073e-1 4.720291826744e-1 5.123405756363e-1 1.781894859813e-1 4.724337912168e-1 4.948803238595e-2 3.237390709273e-2 7.083288870242e-3 2.464826062741e-2 4.549511758854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006779311759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925780073055e-1 5.126079185616e-1 4.559211128430e-1 7.518448850967e-1 4.533183465722e-1 5.094130332741e-1 1.789609414619e-1 4.896193005574e-1 4.865622052433e-2 3.390841087196e-2 4.599472734652e-3 2.855131063089e-2 4.680035132471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983577687040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939457917586e-1 5.859676919863e-1 3.838988002635e-1 5.988712898549e-1 3.872074810955e-1 5.077035118309e-1 2.829298347488e-1 5.634615802468e-1 5.647023819959e-2 5.745291346267e-2 5.587558971653e-2 5.989757213002e-2 4.989539174633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994009179032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817654111810e-1 5.920586392910e-1 3.793428019706e-1 5.828748525354e-1 3.771387097907e-1 5.238202280100e-1 2.924995578096e-1 5.711118567834e-1 5.457954191660e-2 5.351538516787e-2 6.799458609697e-2 6.758717000131e-2 4.972043847754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025528415698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845407838194e-1 5.146823797384e-1 4.666965424627e-1 7.818956819330e-1 4.655792846634e-1 4.932042776165e-1 1.764523686365e-1 4.812468555862e-1 4.781357575772e-2 3.182277081425e-2 5.244486644042e-3 2.863841913256e-2 4.771098889342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990194646105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718558126577e-1 5.213403390117e-1 4.504289541258e-1 7.532649579807e-1 4.321486108811e-1 5.042750545555e-1 1.801291258351e-1 5.120235157676e-1 4.794754036703e-2 3.283958410872e-2 2.739939630744e-3 3.461951628881e-2 4.658169489469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999590661947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644908189210e-1 5.251745194123e-1 4.352783048400e-1 7.441336190636e-1 4.509173222803e-1 5.130492882916e-1 1.888569318832e-1 5.088687508912e-1 4.741438530990e-2 3.441855740806e-2 2.868843699083e-3 3.538421950387e-2 4.873510044267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997789489710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884449844451e-1 5.172850188499e-1 4.349121092336e-1 7.247430147690e-1 4.780840893938e-1 5.182575661127e-1 1.861860863265e-1 4.827998213349e-1 4.684696445184e-2 3.611942343750e-2 6.392803327019e-3 2.887029357705e-2 4.884731445121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977537027063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933114721879e-1 5.855645708571e-1 3.886995261833e-1 5.802328280132e-1 3.936115004381e-1 5.477360623565e-1 2.904315551746e-1 5.204716163451e-1 4.971037213389e-2 6.043996603747e-2 6.241581599690e-2 5.218471305414e-2 5.272702828472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009825641727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.209965683043e-1 5.086996193936e-1 4.569156094463e-1 7.444833297258e-1 4.801262914820e-1 4.984665198990e-1 1.554088771759e-1 4.864318890388e-1 4.575034059141e-2 3.201315804285e-2 5.426695682059e-3 2.751997862156e-2 4.758676432397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017293199266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974742673833e-1 5.081101606925e-1 4.594248054457e-1 7.633055593462e-1 4.532068197677e-1 4.785800501122e-1 1.817137940726e-1 5.142329366995e-1 4.478478448661e-2 2.558626810075e-2 4.638506490676e-3 3.494178698755e-2 5.129345968114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972211169190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868999396395e-1 5.939429650385e-1 3.762598070420e-1 5.859437946378e-1 3.755082805697e-1 5.563245565661e-1 2.880587636041e-1 5.257123280507e-1 5.131442757172e-2 6.053579933960e-2 5.824822456613e-2 5.900629537278e-2 5.445598719170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027301767619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946160121809e-1 5.053832948569e-1 4.338692723855e-1 7.541832741923e-1 4.689840448672e-1 5.144710518120e-1 1.990616055309e-1 4.909485536489e-1 4.857874891711e-2 3.480108911287e-2 6.142337400525e-3 2.657547773977e-2 4.968700497427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998121987270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965844332091e-1 5.250942879270e-1 4.470712666457e-1 7.216447243416e-1 4.906421787913e-1 5.059949927943e-1 1.697056614335e-1 4.825177980470e-1 4.447270108720e-2 3.171293893518e-2 9.324252363703e-3 2.555898710136e-2 4.779776459273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006025215773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.480300360208e-1 6.101834780440e-1 3.707826829593e-1 5.675685500950e-1 3.609321771518e-1 5.232497089454e-1 3.408774115606e-1 5.350091726735e-1 5.166672924993e-2 8.519524764352e-2 8.326450069491e-2 8.583338047486e-2 4.343214025964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982623571576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835947649798e-1 5.437678539583e-1 5.053562250830e-1 6.697718519119e-1 4.498087708532e-1 4.730321971580e-1 1.777474742674e-1 5.117884316951e-1 4.789101351983e-2 2.307219660834e-2 1.413574462921e-2 3.789746069179e-2 4.475958622051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997505046008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828458030440e-1 5.156204189193e-1 4.412834283024e-1 7.518225126228e-1 4.484959748602e-1 5.094856191659e-1 1.841557467664e-1 4.990755915442e-1 4.886500690133e-2 3.356695044088e-2 3.731409567883e-3 3.109448171365e-2 4.746210215931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991238435184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731393549703e-1 5.212380519549e-1 4.432338131872e-1 7.464546309614e-1 4.386298848746e-1 5.085835233858e-1 1.795250694882e-1 5.138294066907e-1 4.757831022076e-2 3.187311789880e-2 2.428675484398e-3 3.712083448370e-2 4.760376158364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003856445217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765812298215e-1 5.172867110606e-1 4.402439983312e-1 7.471518294355e-1 4.512563851377e-1 5.019952118586e-1 1.905801602944e-1 5.105331854806e-1 4.557311401109e-2 3.274066355111e-2 3.368187635865e-3 3.575687683910e-2 5.078889175933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989332928165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858853648415e-1 5.177536389075e-1 4.445608228624e-1 7.465945991229e-1 4.538021254661e-1 5.012823199401e-1 1.735472309684e-1 5.014427035173e-1 4.569712145429e-2 3.423166893072e-2 2.624662058696e-3 3.368439286598e-2 4.822627722873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013740086338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048250018625e-1 5.069059240394e-1 4.482591959261e-1 7.615769425593e-1 4.806316771136e-1 5.041120672133e-1 1.731711291653e-1 4.766464083632e-1 4.671419595711e-2 3.224119941930e-2 5.848625616049e-3 2.551191260750e-2 4.729580649520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013133693004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048282463460e-1 5.046070536720e-1 4.459957673831e-1 7.600368448721e-1 4.744013549741e-1 5.038557702195e-1 1.766585627129e-1 4.825371529876e-1 4.799163155249e-2 3.432787555673e-2 4.627052175221e-3 2.654160952232e-2 4.672477102947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020257941029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962339749269e-1 5.099189270117e-1 4.563976489860e-1 7.698963016382e-1 4.504171516237e-1 4.879597756550e-1 1.756299080904e-1 5.140012286872e-1 4.671926043383e-2 2.459401872556e-2 4.327510715415e-3 3.522453949330e-2 4.893769504216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006416008605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.706295875539e-1 6.006617830009e-1 3.734646229096e-1 5.772414847112e-1 3.898910954948e-1 5.550120616432e-1 3.064483088758e-1 5.199336037338e-1 5.123263075572e-2 7.111209859218e-2 7.115602068751e-2 6.459392102179e-2 5.503878962463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.931764320795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080608778003e-1 5.889363702393e-1 3.973395021822e-1 5.706389882430e-1 4.094260908133e-1 5.485481144216e-1 2.445455277487e-1 5.257817374656e-1 4.879377153754e-2 4.737498482165e-2 4.544852838090e-2 4.693653775627e-2 4.993328938483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005625930170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015146109946e-1 5.745552101808e-1 3.751490715575e-1 6.163066526252e-1 3.923807315951e-1 5.489359555140e-1 2.935387112128e-1 5.144525202227e-1 5.113764043827e-2 6.485627631581e-2 6.071964984816e-2 5.515013671480e-2 5.692876295018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014953095374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.046713110308e-1 5.751131643990e-1 3.906770671878e-1 5.982824517198e-1 3.864744094741e-1 5.434514391726e-1 3.050403186638e-1 5.149403058296e-1 5.291525621435e-2 6.396246437641e-2 6.695714556565e-2 5.896369010703e-2 5.350407163363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036460278079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018579334723e-1 5.065362811045e-1 4.833025489475e-1 7.680484008374e-1 4.679898478824e-1 4.677636150470e-1 1.798486239374e-1 4.985703524238e-1 4.662126440459e-2 2.491717537625e-2 8.256862562056e-3 3.335589895400e-2 4.939147313021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994716824677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758689544190e-1 5.190848525376e-1 4.435294470478e-1 7.539278221058e-1 4.523382913890e-1 5.004578616496e-1 1.808804038496e-1 5.004429442611e-1 4.736049125593e-2 3.441277733147e-2 2.226766107640e-3 3.697948381504e-2 4.720672890722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995116191109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806671613104e-1 5.171931915032e-1 4.508546718654e-1 7.561922237204e-1 4.339612551972e-1 5.022782878563e-1 1.760111597162e-1 5.114069846441e-1 4.746080472597e-2 3.446734782987e-2 2.213832093058e-3 3.508730974967e-2 4.732196089747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014150527280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861033136219e-1 5.141869035185e-1 4.464889483175e-1 7.383780403838e-1 4.780554626345e-1 5.140830244360e-1 1.946899053669e-1 4.778663225617e-1 4.941558362848e-2 3.562889759689e-2 6.254631399748e-3 2.761325396082e-2 4.538623985357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012829074951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923369234907e-1 5.100033086876e-1 4.487357142819e-1 7.647957973099e-1 4.681383164854e-1 5.093418446840e-1 1.838738871530e-1 4.732346490386e-1 5.004688587126e-2 3.385385012520e-2 5.741919442617e-3 2.785374049845e-2 4.487223788290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967392547479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923604791136e-1 5.907150818360e-1 3.753869306312e-1 5.832255886943e-1 3.939147261237e-1 5.537268091304e-1 2.786333185880e-1 5.241940428351e-1 5.024193314590e-2 5.868543644498e-2 6.281865563470e-2 5.167696224005e-2 5.181258306158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002564666774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784685354457e-1 5.161115591608e-1 4.516936881337e-1 7.593010919149e-1 4.476257020893e-1 5.099105829593e-1 1.819333300577e-1 4.917487376110e-1 5.020025796515e-2 3.723308866143e-2 2.327414888342e-3 3.172884184532e-2 4.428183604102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001659186559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833101871528e-1 5.144749335842e-1 4.481034075494e-1 7.674445495690e-1 4.504080986468e-1 4.987037593744e-1 1.741447866962e-1 5.017828909233e-1 4.702261517251e-2 3.259759151970e-2 2.519524342098e-3 3.424312752481e-2 4.690371450398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995624712345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729830680734e-1 5.215824392912e-1 4.415572103251e-1 7.494143415224e-1 4.433033363336e-1 5.087768885631e-1 1.776405867544e-1 5.126446604960e-1 4.692009020435e-2 3.534462135851e-2 1.700762968724e-3 3.505833820177e-2 4.869836825248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000939136870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856746521721e-1 5.147926424609e-1 4.503551692171e-1 7.680825182790e-1 4.419944785433e-1 5.015580082578e-1 1.708463371585e-1 5.046014293644e-1 4.792089915632e-2 3.463105563547e-2 1.950810795037e-3 3.188032512974e-2 4.665081070068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992659079998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852756482778e-1 5.174801284419e-1 4.459762807496e-1 7.491353285393e-1 4.457236065849e-1 5.058850721403e-1 1.690569438408e-1 5.071584153957e-1 4.728614506541e-2 3.702597013431e-2 1.946618997626e-3 3.325617212461e-2 4.745274970565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993826609795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841455726223e-1 5.156542643735e-1 4.442046762633e-1 7.632834736110e-1 4.480461735486e-1 5.117256289223e-1 1.677058973555e-1 4.961601081995e-1 4.853636516936e-2 3.488605050038e-2 1.977411813614e-3 3.204923423092e-2 4.545175318433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990719427023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729245776594e-1 5.228621557705e-1 4.320251865358e-1 7.455901269530e-1 4.439171004145e-1 5.232944764801e-1 1.742103462311e-1 5.080051596607e-1 4.902158013309e-2 3.705295549622e-2 1.613960856139e-3 3.358968796622e-2 4.661211286610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000974693553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780543393569e-1 5.167116035621e-1 4.444902623060e-1 7.403051250223e-1 4.398170233761e-1 5.119024046756e-1 1.942777886497e-1 5.066956666291e-1 4.949852222472e-2 3.629846171172e-2 3.223839390020e-3 3.335396205793e-2 4.634569459046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008578893349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903321890986e-1 5.119676035664e-1 4.660178100833e-1 7.463536065874e-1 4.353755738000e-1 4.795134615759e-1 1.869757342013e-1 5.284405664901e-1 4.641858871204e-2 2.638670163644e-2 5.426518764984e-3 3.620627740969e-2 4.916426142306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998602732786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748351930911e-1 5.189614891993e-1 4.414831285702e-1 7.616852384691e-1 4.429517402409e-1 5.058893210235e-1 1.780179936880e-1 5.097998952463e-1 4.693352671949e-2 3.341415127890e-2 1.840459991840e-3 3.465168756588e-2 4.813890770136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996037357588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745692476837e-1 5.210757761781e-1 4.463611464130e-1 7.507024516733e-1 4.442654434804e-1 5.026641116902e-1 1.814856768292e-1 5.100389875564e-1 4.710147700687e-2 3.343780526502e-2 2.572974623312e-3 3.384160556980e-2 4.792065361920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018520568613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903597424314e-1 5.092914027399e-1 4.899925717046e-1 7.606455168567e-1 4.452985051913e-1 4.533792465784e-1 1.870254340277e-1 5.204616194718e-1 4.489391119447e-2 2.578361697217e-2 6.380893087244e-3 3.584456339081e-2 4.916354496679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990347791233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741964296324e-1 5.208220303467e-1 4.409348948680e-1 7.496545533255e-1 4.397582388294e-1 5.126093048580e-1 1.779290041416e-1 5.084262762789e-1 4.798851463425e-2 3.609181605643e-2 2.589132815330e-3 3.243432617808e-2 4.691326926808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992673737924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798078007060e-1 5.188140226329e-1 4.446197947466e-1 7.511282901302e-1 4.408990240284e-1 5.054876791732e-1 1.766700740491e-1 5.117940881832e-1 4.749032015498e-2 3.235530073628e-2 2.352154252565e-3 3.341558245167e-2 4.783960667898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995436519981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681417506955e-1 5.236965056220e-1 4.493516741488e-1 7.492101553301e-1 4.380914819736e-1 5.026587778618e-1 1.811284031001e-1 5.149068733186e-1 4.780665188954e-2 3.259212362741e-2 2.247529538514e-3 3.761514338367e-2 4.798944949107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023901772191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978138240595e-1 5.051613879693e-1 4.789787750627e-1 7.713231047005e-1 4.449141407374e-1 4.671165082420e-1 1.786470772654e-1 5.184094476176e-1 4.588769274124e-2 2.561786137542e-2 5.295101023235e-3 3.619713061746e-2 4.853972077884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994062135269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759485307227e-1 5.192078943092e-1 4.388892295178e-1 7.502992902777e-1 4.417739353631e-1 5.162794061087e-1 1.800429779979e-1 5.088506753957e-1 4.773140323697e-2 3.430692771959e-2 2.058841977395e-3 3.157415001688e-2 4.709887262569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991608296297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726399514697e-1 5.202784312615e-1 4.298892577887e-1 7.543593774947e-1 4.383325403254e-1 5.163961203268e-1 1.814250144252e-1 5.155958977152e-1 4.758058629945e-2 3.268840792760e-2 1.917511535048e-3 3.277480173962e-2 4.773039798792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001775815912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751873229932e-1 5.199187209166e-1 4.490874548124e-1 7.491149997547e-1 4.388214451478e-1 5.082824521910e-1 1.769878668878e-1 5.143090744992e-1 4.815044503554e-2 3.457069221811e-2 1.608062170904e-3 3.779723856821e-2 4.794004071655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020064411810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978606046146e-1 5.065347086894e-1 4.667547298873e-1 7.609867576017e-1 4.492802315362e-1 4.787965613516e-1 1.824775970092e-1 5.158913390390e-1 4.592316303769e-2 2.653745358945e-2 5.023534835556e-3 3.524866026388e-2 4.874907035389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997528104287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857756574969e-1 5.151321706804e-1 4.534802251270e-1 7.599781566285e-1 4.454265104237e-1 5.019531760052e-1 1.721460272739e-1 5.000861306639e-1 4.852550357943e-2 3.456286583936e-2 2.555484621579e-3 3.168824869325e-2 4.621794725399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990135599796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840305533000e-1 5.162327762837e-1 4.410018902163e-1 7.596374588756e-1 4.428277452901e-1 5.040933345543e-1 1.693190345283e-1 5.110369196025e-1 4.652283178413e-2 3.229976811943e-2 1.656405757843e-3 3.352236547020e-2 4.795451601401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994482308678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752220906266e-1 5.199579988022e-1 4.493397256266e-1 7.506984857440e-1 4.380257081851e-1 5.010054364512e-1 1.797839442724e-1 5.151616728768e-1 4.728648754724e-2 3.324974698023e-2 2.550823049839e-3 3.456294096075e-2 4.763724755481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997746415018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763637521583e-1 5.186214118233e-1 4.556007472112e-1 7.587347962123e-1 4.434259212088e-1 4.994116510437e-1 1.803920068684e-1 4.999754945380e-1 4.873391104367e-2 3.510817113996e-2 2.473367351699e-3 3.296030692085e-2 4.594487749790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007223760582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813712810976e-1 5.147033381173e-1 4.435841687862e-1 7.598644564618e-1 4.385303097462e-1 4.943126212085e-1 1.853287787592e-1 5.237423656632e-1 4.671873815761e-2 3.039190995660e-2 4.610556615064e-3 3.467172324465e-2 4.939351276818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994126032883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770228474077e-1 5.198677705977e-1 4.460944640242e-1 7.487122318362e-1 4.474115400899e-1 5.093844506934e-1 1.774722414128e-1 5.032198041917e-1 4.815440313872e-2 3.354954049202e-2 2.419506816572e-3 3.464994302571e-2 4.616728915612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993199258684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791213655276e-1 5.190555126574e-1 4.455836009329e-1 7.539173940854e-1 4.414625775383e-1 5.124236194926e-1 1.721877591994e-1 5.058828781535e-1 4.861734580389e-2 3.414529860849e-2 1.706975052011e-3 3.266700659163e-2 4.642792504112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999606249561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791932688098e-1 5.181644619666e-1 4.406000589903e-1 7.591042417463e-1 4.412646995064e-1 5.060647019290e-1 1.778115550071e-1 5.095775688402e-1 4.715112007114e-2 3.705132261855e-2 1.760669996765e-3 3.388690911430e-2 4.797567096482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995821782336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748678915833e-1 5.199360043360e-1 4.444511343591e-1 7.494181931576e-1 4.412802971835e-1 5.027247733999e-1 1.803970347029e-1 5.145939496095e-1 4.679660321875e-2 3.380561492115e-2 2.439769229704e-3 3.706931160573e-2 4.804120502891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994573473604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.625896874205e-1 5.251118113340e-1 4.414134563648e-1 7.416877221385e-1 4.269651537575e-1 5.152891414910e-1 1.903282852412e-1 5.212926947550e-1 4.819931640792e-2 3.528295530595e-2 2.203283463732e-3 3.676582348392e-2 4.744414243997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010920882092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910702332782e-1 5.100112641371e-1 4.273085783109e-1 7.543743619672e-1 4.715952655264e-1 5.246289803779e-1 1.905991949706e-1 4.790231886234e-1 4.872991149463e-2 3.532203642292e-2 5.371059296788e-3 2.653330690030e-2 4.635350078592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987478008276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.009504681415e-1 5.780996231691e-1 3.944991844896e-1 5.890188341699e-1 4.006490536875e-1 5.427562103252e-1 2.964343627427e-1 5.053585928137e-1 5.081192890213e-2 5.829171564613e-2 6.300769920491e-2 5.463663213634e-2 5.296370284741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010603580702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931143398722e-1 5.110258714613e-1 4.604500465926e-1 7.582216222385e-1 4.385652044220e-1 4.820714513608e-1 1.801372363332e-1 5.214997906984e-1 4.628899389627e-2 2.656352354258e-2 4.522215164618e-3 3.888493323014e-2 4.925835188954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021214410668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915933249679e-1 5.107757253184e-1 4.821712741254e-1 7.699678048743e-1 4.377568871304e-1 4.641440869209e-1 1.782655637299e-1 5.223108191231e-1 4.633697802387e-2 2.555404913279e-2 4.691252907170e-3 3.886592212016e-2 4.878072229387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998940190713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062871242643e-1 5.749492345422e-1 4.031838316862e-1 5.912692931377e-1 4.024113081038e-1 5.321276244499e-1 3.005346964942e-1 5.017860812331e-1 5.112927822706e-2 6.316745704450e-2 6.304345963079e-2 5.465282558886e-2 5.439797630978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016028739812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971378561877e-1 5.071274622459e-1 4.434497485020e-1 7.584012726897e-1 4.804766293731e-1 5.084644130755e-1 1.876091401697e-1 4.739631152701e-1 4.716379638088e-2 3.335757504850e-2 5.593709609255e-3 2.661621763308e-2 4.666780362615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011966826860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988999632571e-1 5.085221675697e-1 4.614606998624e-1 7.574841347177e-1 4.509759836721e-1 5.013418328916e-1 1.812076900726e-1 4.903967234381e-1 4.844579233941e-2 3.212632749094e-2 6.031074990731e-3 2.868841578052e-2 4.638602077759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995093095775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742404918772e-1 5.207306793842e-1 4.366783506908e-1 7.547513665630e-1 4.542288414640e-1 5.084659893809e-1 1.770171825575e-1 5.040822830401e-1 4.647849183479e-2 3.385126736065e-2 2.374727481509e-3 3.323175904200e-2 4.896166509812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991915225968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766158785769e-1 5.200252813096e-1 4.380295084836e-1 7.531824394093e-1 4.557455054489e-1 5.092061245168e-1 1.740387661308e-1 5.007750250860e-1 4.650399628698e-2 3.392765269543e-2 2.426077402652e-3 3.323107155365e-2 4.820789906699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012100738837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032207311783e-1 5.065562558975e-1 4.684867672441e-1 7.630569164564e-1 4.525027016188e-1 4.994148039516e-1 1.733674719920e-1 4.849406944147e-1 4.882987773619e-2 3.290168174144e-2 4.667004922248e-3 2.818578517071e-2 4.597004651344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016179266408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866311898839e-1 5.267525760111e-1 4.602353828528e-1 7.413294875563e-1 4.815516693141e-1 5.106388409661e-1 1.772546483076e-1 4.666643935240e-1 5.088503046421e-2 3.147277792089e-2 1.165278668688e-2 2.484083186015e-2 4.626965106003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013587747816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.735413906582e-1 5.880805227858e-1 3.805951991007e-1 5.577980941219e-1 4.273265767454e-1 5.228904033552e-1 3.224963286599e-1 5.415387009461e-1 5.757741750281e-2 6.156708252709e-2 6.394175396196e-2 6.602984017466e-2 5.020443727646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977743521125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.069485720693e-1 5.819277776389e-1 4.085863284592e-1 5.841542103553e-1 3.957354160574e-1 5.035481370612e-1 2.765397204221e-1 5.494256875397e-1 5.326999262127e-2 4.954180656927e-2 6.139107317021e-2 5.994977609842e-2 4.672502306281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015970532570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006848978990e-1 5.058187634192e-1 4.631832704710e-1 7.599322506707e-1 4.621484222662e-1 4.986193504947e-1 1.810938261981e-1 4.810336698648e-1 4.832684534079e-2 3.449760797642e-2 4.989439332826e-3 2.906935857236e-2 4.657283006398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983145695753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903824718063e-1 5.890335269925e-1 3.869589482372e-1 5.843763713282e-1 3.803336384467e-1 5.511063835547e-1 2.966969689991e-1 5.254806275378e-1 5.312766963747e-2 5.741661931801e-2 5.240730212815e-2 6.031072919527e-2 5.551443857156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967826438587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.668751759783e-1 6.147073201372e-1 3.612063132767e-1 5.740523665257e-1 4.065819930225e-1 5.700011828661e-1 2.691771505724e-1 5.239608309416e-1 4.790072708884e-2 6.252403169603e-2 6.822182226806e-2 4.919218137500e-2 5.342534283847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024983331894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846414054364e-1 5.122605218991e-1 4.599029981930e-1 7.724041197025e-1 4.593944346296e-1 4.812890254417e-1 1.823250078756e-1 5.091655166648e-1 4.588538260508e-2 2.604003292449e-2 5.016353198126e-3 3.642029803573e-2 5.023823528824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991863931845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.647602768516e-1 5.248800184171e-1 4.389030712450e-1 7.392005981351e-1 4.356454547843e-1 5.133805499645e-1 1.891517003291e-1 5.166379359519e-1 4.814078987333e-2 3.318774606735e-2 2.427167963002e-3 3.782296964329e-2 4.772565261967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002545291378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.102152247833e-1 5.739280648227e-1 3.972003605805e-1 5.872080413833e-1 4.146692523943e-1 5.350449169664e-1 2.951475206208e-1 5.014057285288e-1 4.796432973435e-2 6.368437101621e-2 6.915795434356e-2 5.366938819685e-2 5.325013800714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003147830279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056985493862e-1 5.736969734286e-1 3.980350919176e-1 6.049798346778e-1 3.776868529563e-1 5.389395476331e-1 2.995405832322e-1 5.196279597731e-1 5.288065742038e-2 6.087477331774e-2 5.641829311921e-2 5.929173723497e-2 5.547697618111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022306386787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896913408990e-1 5.092312248745e-1 4.841468698634e-1 7.567879216611e-1 4.397662181923e-1 4.622085176142e-1 1.939268128176e-1 5.235389767649e-1 4.604832869811e-2 2.600225111136e-2 7.028008216718e-3 3.574995974359e-2 4.817995632987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991932140849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803480446446e-1 5.184777154674e-1 4.466779012322e-1 7.529934629626e-1 4.375795395246e-1 5.019281801450e-1 1.757206696166e-1 5.137780112889e-1 4.728941982446e-2 3.297809840077e-2 2.584443722959e-3 3.413882337403e-2 4.743783064464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978770793124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902092510586e-1 5.902891014291e-1 3.819475551610e-1 5.936248752659e-1 3.815049790847e-1 5.506941196664e-1 2.838250097194e-1 5.253189119050e-1 4.948496947302e-2 6.006730837094e-2 6.266496537642e-2 5.483144538130e-2 5.430830123238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035073376115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960215480936e-1 5.107799113542e-1 4.485452983631e-1 7.755355113080e-1 5.143906001855e-1 5.118360622126e-1 1.735508811282e-1 4.459678168892e-1 4.906118876114e-2 3.169398694145e-2 8.772227220332e-3 2.270440470587e-2 4.621393895149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991598510043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712706111985e-1 5.218240116926e-1 4.479805584127e-1 7.353989206443e-1 4.389911021449e-1 5.133405433957e-1 1.906927252160e-1 5.038699278070e-1 4.987875601489e-2 3.660718166831e-2 2.736976695879e-3 3.321093144475e-2 4.579626370779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991561897382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.665438366984e-1 5.232411029278e-1 4.465507615784e-1 7.527889478488e-1 4.329110154319e-1 5.112575927117e-1 1.814027006061e-1 5.101321196756e-1 4.854849398893e-2 3.608671716691e-2 2.556022733644e-3 3.338857952152e-2 4.615400649224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027895893787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060111928236e-1 5.063390662580e-1 4.532073391324e-1 7.469250405919e-1 4.786037613641e-1 5.140047846824e-1 1.850304385534e-1 4.756965103485e-1 4.982505930159e-2 3.113833191116e-2 9.188624719543e-3 2.559054307964e-2 4.633520102033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988734905875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816429684214e-1 5.897324026662e-1 3.758720654179e-1 5.881145175681e-1 3.766801591116e-1 5.609537893187e-1 3.018067676457e-1 5.187937746459e-1 5.302938616351e-2 6.477058517728e-2 6.213403477809e-2 5.993146892014e-2 5.527298604059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026406636153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940456728480e-1 5.063060942381e-1 4.620817538732e-1 7.717951394659e-1 4.486377216828e-1 4.803356414422e-1 1.872531921510e-1 5.135089121994e-1 4.528967749606e-2 2.642816951564e-2 5.247069521640e-3 3.623509436124e-2 4.924249735759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020740582163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905610142517e-1 5.092573174510e-1 4.570128330522e-1 7.594935984741e-1 4.446559649118e-1 5.070339878389e-1 1.867382916833e-1 5.003460553106e-1 4.830702319411e-2 3.622580293578e-2 4.327277369826e-3 3.007374821899e-2 4.670766747058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013960769964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894944831662e-1 5.106146876713e-1 4.638113664829e-1 7.707176141301e-1 4.520237945401e-1 4.957046585173e-1 1.798249385888e-1 4.897150699356e-1 4.809125936386e-2 3.248183646401e-2 5.574582487746e-3 2.945282793197e-2 4.645365068450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987646018125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884444305403e-1 5.890798771066e-1 3.907356332250e-1 5.803284434986e-1 3.830608601209e-1 5.073111712579e-1 2.910254620468e-1 5.714930196448e-1 5.307962517980e-2 4.895041541951e-2 6.699710315736e-2 6.664800970921e-2 5.049196721780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989493884628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915536449531e-1 5.861959070324e-1 3.793631014944e-1 5.990659464021e-1 3.956154958265e-1 5.008261954168e-1 2.915128149639e-1 5.590591519583e-1 5.718790997008e-2 5.772096931778e-2 5.883406677078e-2 6.189133926337e-2 5.066734125818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003584869578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954891034873e-1 5.099036221398e-1 4.579230620532e-1 7.521546952920e-1 4.483850447731e-1 5.040924030956e-1 1.815736434861e-1 4.925009556394e-1 4.771140324683e-2 3.354327437681e-2 4.952896968504e-3 2.894534857427e-2 4.640941644505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004371367102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949797483650e-1 5.128386059860e-1 4.816846980576e-1 7.360318133034e-1 4.424034605594e-1 4.672431419919e-1 1.835788137541e-1 5.226722708196e-1 4.577813422856e-2 2.548432202750e-2 5.751856101031e-3 3.675607711243e-2 4.916842479526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998589675180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728191608202e-1 5.215213038725e-1 4.390345367406e-1 7.543379434329e-1 4.491727280690e-1 5.074710662877e-1 1.813116446927e-1 5.061127652592e-1 4.693399434314e-2 3.359938837142e-2 2.142819731743e-3 3.524107129242e-2 4.889125226609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990865569726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774069424531e-1 5.202405291871e-1 4.423365823319e-1 7.485705808351e-1 4.515863822683e-1 5.038608956750e-1 1.765770977713e-1 5.049405596468e-1 4.630221553407e-2 3.364534515073e-2 2.712612625962e-3 3.463608404619e-2 4.804974220055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006253373477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872247622179e-1 5.096086727111e-1 4.510016535359e-1 7.825645014645e-1 4.506419220844e-1 4.909094544915e-1 1.764210004188e-1 5.002117873383e-1 4.645741876248e-2 2.646849200022e-2 3.310008495212e-3 3.375184353182e-2 4.768185642452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992479816505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765931126107e-1 5.201686107079e-1 4.465534669255e-1 7.498727729151e-1 4.421631194000e-1 5.088478968600e-1 1.784164053677e-1 5.047330715109e-1 4.849990091690e-2 3.412589999328e-2 2.333566836608e-3 3.341791924526e-2 4.675407321532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994309013569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816959138664e-1 5.174862008114e-1 4.516100148081e-1 7.611378941046e-1 4.407188121125e-1 4.974600877949e-1 1.744026766364e-1 5.075821634740e-1 4.759591501077e-2 3.203367039526e-2 2.452837014826e-3 3.293451873388e-2 4.719830880600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986081333237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828210638403e-1 5.186974622151e-1 4.432498009821e-1 7.489168374316e-1 4.399813270054e-1 5.064747495710e-1 1.678185295920e-1 5.136954476790e-1 4.687273101458e-2 3.325867438211e-2 1.747340551238e-3 3.483778413880e-2 4.770958483343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995308950743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774537187233e-1 5.193201845179e-1 4.446100525500e-1 7.549518856102e-1 4.407019502570e-1 5.093763563872e-1 1.751583190556e-1 5.099912595566e-1 4.724622503759e-2 3.430875721908e-2 1.655007822836e-3 3.283063430124e-2 4.770459970494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010155908893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991716006320e-1 5.071513745527e-1 4.617834731149e-1 7.621967484373e-1 4.524373590865e-1 4.999345697266e-1 1.740863004036e-1 4.873549726074e-1 4.972199067923e-2 3.590807075781e-2 4.300440287639e-3 3.032222365019e-2 4.578678495720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994130825622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733425051214e-1 5.212606953662e-1 4.402719754295e-1 7.504062087886e-1 4.483012536233e-1 5.118077181451e-1 1.798373808246e-1 5.033014173792e-1 4.775915360966e-2 3.583036478142e-2 1.959903048307e-3 3.282094735699e-2 4.723130214750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019353503472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002779962633e-1 5.069553289615e-1 4.568637999442e-1 7.587870219723e-1 4.864259942148e-1 5.035827119079e-1 1.800260891214e-1 4.654973739531e-1 4.790936195682e-2 3.223070107273e-2 6.625583437794e-3 2.788184214725e-2 4.628969851865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987697614549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008236833266e-1 5.858962379983e-1 3.992032475559e-1 5.904997671742e-1 3.933092174115e-1 5.173906142434e-1 2.844882092094e-1 5.357261438414e-1 5.584961587462e-2 5.842757308694e-2 6.206330144553e-2 5.705995140993e-2 4.696005197181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016791786017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950961373628e-1 5.104904728421e-1 4.496300783741e-1 7.570814144351e-1 4.534681602169e-1 5.093973574218e-1 1.843585531651e-1 4.911682991545e-1 4.823844754255e-2 3.481009349463e-2 6.253376350758e-3 2.937582111561e-2 4.742357454073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926105490463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.038326292318e-1 5.906905608937e-1 4.209418082542e-1 5.447162094205e-1 3.996427939482e-1 5.304224956844e-1 2.523843025255e-1 5.478373964880e-1 5.231900334490e-2 4.255083631328e-2 4.590404250262e-2 4.975816418422e-2 4.510524767115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983317587642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.643072223020e-1 6.091434277696e-1 3.841583451948e-1 5.571415346917e-1 3.821743461119e-1 5.421754754625e-1 3.038371410935e-1 5.434229869002e-1 5.648543777149e-2 6.411931993919e-2 6.833943543150e-2 5.982572412907e-2 4.818719084425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033978536623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837202809493e-1 5.163231036103e-1 4.649501676911e-1 7.735774302754e-1 5.023461933356e-1 4.983491766890e-1 1.783982234666e-1 4.556242394656e-1 4.766095136174e-2 3.292255731488e-2 7.640331682920e-3 2.647701943422e-2 4.598886134643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990857127993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728057644970e-1 5.208395750547e-1 4.346319639747e-1 7.509528093312e-1 4.322509741563e-1 5.166205561196e-1 1.795456985385e-1 5.199401388474e-1 4.763695519809e-2 3.262069548328e-2 1.843952067315e-3 3.322469720992e-2 4.794334751471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987538969653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777069271379e-1 5.201772501459e-1 4.310307700428e-1 7.396284591834e-1 4.422001442316e-1 5.150217891374e-1 1.836831944991e-1 5.129641970045e-1 4.645582197625e-2 3.291396163218e-2 2.945395949565e-3 3.438766325150e-2 4.842339546122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989438415999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744647256287e-1 5.226664259954e-1 4.396010378380e-1 7.339993752709e-1 4.376193309323e-1 5.082745037190e-1 1.866922780797e-1 5.188807511995e-1 4.585655235961e-2 3.254774141934e-2 2.627841794423e-3 3.595175653341e-2 5.025609522855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991489641832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734005454508e-1 5.207279332071e-1 4.442434530008e-1 7.504282935660e-1 4.305784985334e-1 5.070433650873e-1 1.820326359664e-1 5.175131218043e-1 4.732038849922e-2 3.279511522146e-2 2.547174419276e-3 3.500980364611e-2 4.784931343022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993172918195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792509793017e-1 5.174828258947e-1 4.432096749894e-1 7.637798016974e-1 4.328021821759e-1 5.033589475314e-1 1.729311498901e-1 5.183055742148e-1 4.651323350861e-2 3.186100355156e-2 1.838867697734e-3 3.352883000531e-2 4.830984773652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995316154926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782123853535e-1 5.185614088372e-1 4.404566735402e-1 7.545730855889e-1 4.413336660082e-1 5.135673905639e-1 1.750517906967e-1 5.107508092677e-1 4.751210805183e-2 3.305302179707e-2 1.698817765173e-3 3.303895726410e-2 4.750604019133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996764294693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783520213132e-1 5.174695885939e-1 4.448665899169e-1 7.588794179450e-1 4.397973867594e-1 5.051468972266e-1 1.802581655972e-1 5.071766743002e-1 4.804925066478e-2 3.309541675887e-2 2.571221489552e-3 3.434224497335e-2 4.675941915414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017227970697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908385484095e-1 5.125849140988e-1 4.926870199693e-1 7.539037356350e-1 4.467116051818e-1 4.585618196902e-1 1.867522034294e-1 5.157362484544e-1 4.501921300516e-2 2.299618509282e-2 6.471717904484e-3 3.701028224103e-2 4.795447758455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003785684004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780973019773e-1 5.192239605718e-1 4.200058534215e-1 7.441985959356e-1 4.392329469911e-1 5.346782649957e-1 1.910725439475e-1 5.058900096966e-1 4.934637150752e-2 3.908287168805e-2 5.420595154874e-3 3.132324563274e-2 4.621312248390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988486593388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806995887438e-1 5.193642461243e-1 4.393435508453e-1 7.320204260230e-1 4.336531120528e-1 5.112114184913e-1 1.853481815022e-1 5.163722996780e-1 4.757888945731e-2 3.502369319921e-2 4.488268252757e-3 3.568035435570e-2 4.770256466246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015813188422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903835682176e-1 5.162273758599e-1 4.393815318583e-1 7.484616559517e-1 4.469997586118e-1 5.137882032837e-1 1.876097783783e-1 5.013020274600e-1 4.877233851229e-2 3.262216855925e-2 7.512110736163e-3 3.560240782562e-2 4.715026316690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.908990325224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.193524844935e-1 5.862279008548e-1 3.931283094685e-1 5.756242148215e-1 4.343543185530e-1 5.414296274247e-1 2.166442751310e-1 5.257968737301e-1 4.564372591626e-2 5.088751647837e-2 2.866941222202e-2 3.911375268833e-2 5.211791344213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010777319748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746551676947e-1 5.142099847829e-1 4.456752473757e-1 7.868668887682e-1 4.340265659811e-1 5.039976764225e-1 1.830332807579e-1 5.064255554945e-1 4.770663025560e-2 3.411230895162e-2 2.283276095845e-3 3.062161028778e-2 4.716312687999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954557609069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.422210445048e-1 5.583269647856e-1 4.158878566939e-1 6.595110942521e-1 4.066888402491e-1 5.253038794828e-1 2.073408007421e-1 5.509327932769e-1 4.853321812818e-2 3.728259459894e-2 1.507790526099e-2 3.876557994907e-2 4.868503714485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.925831414295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886262246933e-1 6.088083814051e-1 3.965942505171e-1 5.602515954376e-1 3.911634568027e-1 5.613618495694e-1 2.274316153481e-1 5.606212842547e-1 5.207055504831e-2 4.431807274036e-2 3.344098605342e-2 5.204209740274e-2 4.910104502271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048762688632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826038139226e-1 5.092200117330e-1 4.909227195520e-1 8.086933482906e-1 4.557928648821e-1 4.578344379941e-1 1.821254849784e-1 4.990984816044e-1 4.661708267855e-2 2.801893970977e-2 8.252426577638e-3 3.075901919756e-2 4.882405751132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011566444055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914004260643e-1 5.089679756703e-1 4.498899287263e-1 7.857966040889e-1 4.495038917887e-1 4.984678632391e-1 1.721551580905e-1 4.931205087323e-1 4.786636577029e-2 3.514762800668e-2 2.885681537579e-3 2.949311757732e-2 4.687129476252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989357550349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752905008629e-1 5.214798090478e-1 4.413597455615e-1 7.408092519119e-1 4.391426714488e-1 5.133363457698e-1 1.749412903872e-1 5.140989625497e-1 4.768511929701e-2 3.347550914314e-2 1.921916850739e-3 3.880889733534e-2 4.700753018360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977423394913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724715528111e-1 5.262984502176e-1 4.435966458292e-1 7.162250547021e-1 4.416846413832e-1 5.123792132425e-1 1.816426561681e-1 5.114282855477e-1 4.848029332685e-2 3.459917118013e-2 2.380203692544e-3 3.970789093104e-2 4.652933588128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001762054037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813681113969e-1 5.132827521435e-1 4.500301780405e-1 7.744760204194e-1 4.383891782633e-1 4.986523236036e-1 1.851486328514e-1 5.004417613463e-1 4.816161722091e-2 3.206290095990e-2 3.219368882514e-3 3.061475466142e-2 4.591445424741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930148081404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.232732565158e-1 5.777574054633e-1 3.933089899827e-1 6.093673843096e-1 4.320922509776e-1 5.517716575707e-1 2.084286602079e-1 5.299046327110e-1 4.636531096645e-2 4.594983435322e-2 2.346552467502e-2 3.717630988731e-2 5.128686378319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.909443249150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936666195051e-1 6.005260005199e-1 4.032248331006e-1 5.791768084555e-1 3.977446568435e-1 5.525945561064e-1 2.203620721295e-1 5.472928310207e-1 5.101123412185e-2 4.222493410786e-2 2.808742572453e-2 4.626264341356e-2 4.726863410078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981196342835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656107083875e-1 5.421155270515e-1 4.407571144637e-1 6.920427024135e-1 4.264106321851e-1 5.041053629778e-1 1.942674840033e-1 5.351083982624e-1 4.729702933147e-2 3.401254065673e-2 1.349298886860e-2 3.746157296945e-2 4.851428126412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994206836562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878622472761e-1 5.162656870769e-1 4.330406718372e-1 7.446604722942e-1 4.458705857879e-1 5.161448560509e-1 1.845422486776e-1 4.977493622376e-1 4.812506589551e-2 3.697526404369e-2 6.625732995657e-3 3.011427624512e-2 4.623036614350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994981200604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740557783811e-1 5.179113252521e-1 4.358890418214e-1 7.628091490202e-1 4.382002360076e-1 5.099462875968e-1 1.813577921629e-1 5.132195853506e-1 4.685827477740e-2 3.171398656187e-2 1.980717694644e-3 3.345982340317e-2 4.757920257454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999188251018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812207107791e-1 5.220067704901e-1 4.311520250814e-1 7.248527089949e-1 4.298457479032e-1 5.229582707404e-1 1.956164665419e-1 5.184979568575e-1 4.827591578369e-2 3.085264513256e-2 8.695376113417e-3 3.801798146238e-2 4.719567513765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985019990366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875845742514e-1 5.190392492855e-1 4.449170375743e-1 7.237722808597e-1 4.337288898246e-1 5.089488360697e-1 1.817903328290e-1 5.156534322947e-1 4.782130989865e-2 3.302598906383e-2 5.094542602286e-3 3.627047359576e-2 4.737304221651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991346163738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785721653444e-1 5.193424985287e-1 4.423938587959e-1 7.539670785376e-1 4.417148070978e-1 5.033239319376e-1 1.771809649795e-1 5.114371305619e-1 4.570534262750e-2 3.248389431026e-2 2.474674606795e-3 3.340150670909e-2 4.934830970141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956638824536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.747170918677e-1 5.992979320114e-1 4.053448752792e-1 5.626673058416e-1 3.751730370553e-1 5.166962243439e-1 2.803261686369e-1 5.736347211662e-1 5.312838204177e-2 5.028861679275e-2 5.828575205415e-2 5.818524254803e-2 4.889347489694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017744659785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798266353354e-1 5.163200161728e-1 4.519305396914e-1 7.444300151153e-1 4.453024180475e-1 5.170338460592e-1 1.930345236135e-1 5.032968267692e-1 4.839161668579e-2 3.392838043306e-2 6.154812027542e-3 3.006944539009e-2 4.802558444432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995889774883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716136710125e-1 5.207849036120e-1 4.403783348110e-1 7.571366788293e-1 4.392094482639e-1 5.158273535869e-1 1.792366559291e-1 5.072859762256e-1 4.852582717983e-2 3.575932679517e-2 1.658312267986e-3 3.188354099002e-2 4.658974538006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998069324147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850934616150e-1 5.146030111393e-1 4.504490657086e-1 7.654089132883e-1 4.400219609631e-1 5.046123480991e-1 1.704397280512e-1 5.030314526737e-1 4.816113216565e-2 3.573422298511e-2 1.746105182491e-3 3.269675844850e-2 4.607116382648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988479873998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723830815191e-1 5.227997552595e-1 4.371504548809e-1 7.414019482123e-1 4.463087536793e-1 5.165079573955e-1 1.833589214469e-1 5.023286975958e-1 4.859087829959e-2 3.580860711049e-2 2.896348926539e-3 3.261257786855e-2 4.633189180364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017065374561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856592284402e-1 5.115869297209e-1 4.588019539359e-1 7.581216154987e-1 4.400036936677e-1 5.135339122549e-1 1.858025213361e-1 4.973067780320e-1 5.019989028915e-2 3.532368473157e-2 5.359612394239e-3 2.991140879229e-2 4.545414546686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005431739998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787144372167e-1 5.174901538565e-1 4.525645178448e-1 7.586749823025e-1 4.384816786661e-1 5.126135646954e-1 1.756163362055e-1 5.039354172545e-1 4.986375046940e-2 3.735671347323e-2 1.677787899944e-3 3.320659113316e-2 4.523580898006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996381957357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818832372139e-1 5.163553970195e-1 4.446150393495e-1 7.688334196407e-1 4.425690786954e-1 5.028807381926e-1 1.704705694234e-1 5.064080920687e-1 4.711982298809e-2 3.390895715554e-2 1.933577108790e-3 3.217076118898e-2 4.723326731222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019314640258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781589460333e-1 5.181294744914e-1 4.378302678140e-1 7.454839636371e-1 4.905383905018e-1 5.153405687606e-1 1.926863188081e-1 4.758085092986e-1 4.812842971018e-2 3.528626592563e-2 7.011923329761e-3 2.823768028681e-2 4.667390166091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992250315175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757478835966e-1 5.197529920591e-1 4.331520970524e-1 7.473960657655e-1 4.326805477143e-1 5.178985948618e-1 1.826042891127e-1 5.174679663557e-1 4.761278009411e-2 3.251168044846e-2 2.058724802422e-3 3.479244015731e-2 4.857425315487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994566936926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758711910062e-1 5.223947154994e-1 4.428082192250e-1 7.430678103353e-1 4.400361090574e-1 5.097753941204e-1 1.757450067232e-1 5.182093718321e-1 4.728936277326e-2 3.367364095223e-2 2.077632925872e-3 3.490302926421e-2 4.871545321183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996837240832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716017942137e-1 5.203831607593e-1 4.322315612119e-1 7.519189880239e-1 4.369535380341e-1 5.173060533772e-1 1.858940352195e-1 5.148663487288e-1 4.795968225835e-2 3.396482802675e-2 2.422307552911e-3 3.397772143279e-2 4.735722199298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027436649547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.168284946417e-1 5.677551410672e-1 4.058740744760e-1 6.133090599023e-1 3.922866407396e-1 5.332579761077e-1 3.031559962650e-1 4.938853587676e-1 5.441669069202e-2 6.489000205591e-2 6.774407867653e-2 6.052461494173e-2 5.350852121384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976695409195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981381303521e-1 5.775759406817e-1 3.742194275774e-1 6.079095161990e-1 4.021664851733e-1 5.545063708108e-1 2.931735169129e-1 4.934436540593e-1 5.250683244718e-2 6.451721243175e-2 5.382403477599e-2 5.007552953788e-2 5.463875823597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016870796766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849813742255e-1 5.113836631961e-1 4.456981689761e-1 7.569506278689e-1 4.421663383509e-1 5.008607285496e-1 1.889791362880e-1 5.208327535755e-1 4.764925189364e-2 2.961033972459e-2 4.180244482606e-3 3.504571285127e-2 4.853245678282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993224741608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758723251055e-1 5.188304345542e-1 4.519479512486e-1 7.591221376751e-1 4.375705439195e-1 5.020343316399e-1 1.768070650429e-1 5.063896503540e-1 4.913775390966e-2 3.211029518403e-2 2.663863154715e-3 3.429782412738e-2 4.644056569284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016157786703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861603403926e-1 5.106516794975e-1 4.477969011907e-1 7.840594114274e-1 4.426193331721e-1 4.829569537993e-1 1.798617077982e-1 5.178146983253e-1 4.572008486116e-2 2.687818740683e-2 2.205270622217e-3 3.795245791831e-2 5.148076029188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007907481697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925452385872e-1 5.114309360500e-1 4.335335366778e-1 7.553559249743e-1 4.698895984441e-1 5.206118778164e-1 1.782899541938e-1 4.854244241840e-1 4.850149972602e-2 3.428679214769e-2 3.761322606604e-3 2.740525701930e-2 4.687111926993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994200220675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778862203807e-1 5.189806313729e-1 4.488042466064e-1 7.546847755396e-1 4.371606788720e-1 5.041841567575e-1 1.768896778960e-1 5.110137418704e-1 4.816664943976e-2 3.340620908959e-2 2.228249573511e-3 3.394282985074e-2 4.685215342573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995263080350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795204996942e-1 5.191026137439e-1 4.466487635570e-1 7.502316160264e-1 4.460038531455e-1 5.082662789715e-1 1.760029762641e-1 5.055084632211e-1 4.906870658494e-2 3.319111543364e-2 2.711010319494e-3 3.172609720256e-2 4.728108618531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960114051684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051029655297e-1 5.788046639726e-1 4.013304871051e-1 5.870721439122e-1 3.941250512666e-1 5.465425533143e-1 2.845887560758e-1 4.966999492583e-1 5.162714947917e-2 5.301700427936e-2 5.775910033553e-2 5.381639787545e-2 4.962782928010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005916329452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804350000292e-1 5.166639780896e-1 4.231667855570e-1 7.375670573197e-1 4.616484432396e-1 5.300346942238e-1 1.878538868855e-1 4.996343275101e-1 4.900273855837e-2 3.605953018757e-2 4.143810636149e-3 3.121381155167e-2 4.849226566421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990615867429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733883085563e-1 5.214249043368e-1 4.368874923048e-1 7.533493665895e-1 4.447561675336e-1 5.078171436212e-1 1.785656252051e-1 5.109664261252e-1 4.674618643116e-2 3.174593913788e-2 2.242242614802e-3 3.448059481833e-2 4.824547015376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992602791452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780074849917e-1 5.178296719750e-1 4.492130331643e-1 7.586950613812e-1 4.364217786407e-1 5.002001678737e-1 1.800269280332e-1 5.099585685474e-1 4.753432897304e-2 3.173703213479e-2 3.009050759807e-3 3.331577077302e-2 4.665391420421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011340945381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989405187502e-1 5.109170948734e-1 4.519789194892e-1 7.416792373876e-1 4.873700620941e-1 5.011561060927e-1 1.826658804790e-1 4.761278288380e-1 4.616297412518e-2 3.543695100745e-2 5.940957570087e-3 2.616805234088e-2 4.679636233308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023803833472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058630522259e-1 5.732602738905e-1 3.854956109192e-1 6.120266656778e-1 4.012629889699e-1 5.409810055389e-1 3.023577153745e-1 4.973759370991e-1 5.172711726199e-2 7.024402437669e-2 6.489265859668e-2 5.888454718602e-2 5.943223635463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016411538533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930908872405e-1 5.093592677275e-1 4.552964732226e-1 7.575579153085e-1 4.510682582057e-1 4.898020149785e-1 1.823228600481e-1 5.170275328413e-1 4.674626614834e-2 2.577929449021e-2 3.965052936975e-3 3.602685828430e-2 4.836885709999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999520438511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724680377077e-1 5.200771384797e-1 4.432882404374e-1 7.606289692520e-1 4.395705231681e-1 5.069491233166e-1 1.808015609746e-1 5.088020809256e-1 4.797714375750e-2 3.404320283952e-2 2.314305599993e-3 3.513628368565e-2 4.746382836662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991539979093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766061603437e-1 5.192656563749e-1 4.391035026123e-1 7.555281027455e-1 4.436872209547e-1 5.149253904245e-1 1.743706245216e-1 5.054763963258e-1 4.784289405861e-2 3.372889114134e-2 1.991049273165e-3 3.218364876943e-2 4.683044154729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002385417928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790343517883e-1 5.160334877730e-1 4.413084816617e-1 7.677699096425e-1 4.412132519633e-1 5.066588526636e-1 1.785100914444e-1 5.084057953426e-1 4.720411937035e-2 3.258231036549e-2 2.056521320647e-3 3.367174560469e-2 4.793649898744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999539363152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731880150478e-1 5.202554817149e-1 4.548303971098e-1 7.522029977294e-1 4.384280818063e-1 4.996567200004e-1 1.783078638414e-1 5.141892329680e-1 4.719588596683e-2 3.446399972125e-2 2.503637647138e-3 3.680636945669e-2 4.751068014240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020289395945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969606305720e-1 5.052488298421e-1 4.698993470769e-1 7.733650440168e-1 4.437897992169e-1 4.726884998961e-1 1.789380530741e-1 5.199259736380e-1 4.519631554255e-2 2.557551840267e-2 4.002973661795e-3 3.564097596429e-2 4.905743504072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994162686187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807714129367e-1 5.183200196878e-1 4.404437677202e-1 7.501035515644e-1 4.506955230545e-1 5.045673904452e-1 1.778120682628e-1 5.066944332997e-1 4.615772897861e-2 3.300878889638e-2 2.746051858322e-3 3.428687313404e-2 4.855507634830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992523754502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870533118660e-1 5.146991244433e-1 4.467143817984e-1 7.632479731148e-1 4.427119401252e-1 5.050129781588e-1 1.678039954136e-1 5.047162105938e-1 4.808119081348e-2 3.171786621034e-2 2.017630868020e-3 3.235139913613e-2 4.639575196008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999050913996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796426037491e-1 5.171791817027e-1 4.531899975653e-1 7.554323579192e-1 4.335733703241e-1 5.030385681338e-1 1.753078533701e-1 5.161031506020e-1 4.750337577032e-2 3.226673407521e-2 2.106024282463e-3 3.618172988953e-2 4.752596661200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998420152389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719201549958e-1 5.211839387042e-1 4.366581805793e-1 7.558882006381e-1 4.423816872390e-1 5.125018488174e-1 1.782843090651e-1 5.153011714426e-1 4.750251973395e-2 3.305586438226e-2 1.714495878955e-3 3.378547026607e-2 4.824231064674e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.031258934890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.286756006130e0 3.626386940697e-1 1.229928926363e0 1.123185695661e0 1.891340010251e0 1.097761840079e-1 6.486495306355e-2 -8.210562210842e-2 4.910836714780e-3 1.642342397083e-2 1.133401932587e-2 9.186002599839e-3 3.019804840796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.925276233461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.107080496614e0 4.575258842101e-1 1.631572897123e0 1.158734759066e0 1.236744807194e0 2.718544215135e-2 9.401578598741e-2 1.565695682315e-1 5.440689819653e-3 1.218898910178e-2 1.625998214065e-2 1.591735685229e-2 6.039574969000e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.946216402214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.148598140755e0 4.358041872433e-1 1.633272580168e0 1.152873610244e0 1.287136011529e0 2.332959550903e-2 8.542106086812e-2 1.270595495731e-1 4.853528975948e-3 1.170485528333e-2 1.507893766464e-2 1.543715086908e-2 5.647193531726e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.089762134669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.400234539135e0 2.988979879554e-1 1.329623598928e0 1.112246942194e0 1.913342676341e0 5.085498861283e-2 4.589672449197e-2 -1.004088958545e-1 4.147697160040e-3 1.469680319458e-2 9.642510993113e-3 8.113614522904e-3 2.472946993669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.227789315654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.734115532007e0 1.202137395393e-1 1.647344309307e0 1.280987092074e0 1.667896440108e0 -8.998463029273e-2 -6.930100139024e-2 -9.057763579668e-2 2.298874678243e-3 8.956650088347e-3 5.789593638489e-3 7.582487531230e-3 2.467864162544e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.260124978674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.822058237183e0 6.821424886800e-2 1.681017042399e0 1.248082687543e0 1.732809887880e0 -1.168429041968e-1 -7.746464655366e-2 -1.180635341523e-1 1.454987358807e-3 6.695225952498e-3 4.641832564005e-3 5.924732005177e-3 1.597181823500e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965538712283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187826035740e0 4.172403053117e-1 1.143104661537e0 1.132395037919e0 1.857128146883e0 1.553203942659e-1 8.198461500593e-2 -5.751031702981e-2 4.794395700450e-3 1.723949614998e-2 1.283294023592e-2 9.558616170729e-3 3.624384393301e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.945373765797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.134639460135e0 4.447161729557e-1 1.629912256748e0 1.136685456044e0 1.312471579379e0 1.949171140663e-2 9.430912671384e-2 1.199759815253e-1 4.519739170068e-3 1.224808110530e-2 1.442298091141e-2 1.657103793672e-2 5.410181766486e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963651758336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188223151151e0 4.175646920848e-1 1.162086267304e0 1.106487669124e0 1.839232331078e0 1.651971527088e-1 8.656653316038e-2 -5.149958094448e-2 5.462805572799e-3 1.703706092236e-2 1.379701741597e-2 9.632570040239e-3 3.864088717584e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009499958456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.260633169246e0 3.802052937802e-1 1.652832720943e0 1.117563091909e0 1.417540819636e0 -7.836547964203e-3 7.720610896337e-2 6.300520778048e-2 4.251340410527e-3 1.136228531624e-2 1.191901310633e-2 1.534035615917e-2 5.477099168485e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970407205731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185825387187e0 4.175604773105e-1 1.683959402368e0 1.121746172321e0 1.327793249897e0 -2.643403863536e-3 8.173418090507e-2 1.041751224395e-1 4.345935407722e-3 1.145266716512e-2 1.366304419773e-2 1.554530579546e-2 5.249664600261e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.941186504126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.140364975628e0 4.416607970646e-1 1.656092013553e0 1.120462377998e0 1.297668979753e0 1.350903452213e-2 9.037488233362e-2 1.293474405474e-1 4.488462820681e-3 1.193209892546e-2 1.455974956362e-2 1.567084618020e-2 5.054845236316e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002716255285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.247381354249e0 3.840483175484e-1 1.704875958790e0 1.103942550343e0 1.379002019026e0 -1.996121612855e-2 7.271068627881e-2 8.385788635719e-2 4.056329384368e-3 1.092943567165e-2 1.254006785613e-2 1.448096021958e-2 4.851905690595e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981104685417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214684003424e0 4.030556351325e-1 1.699824585801e0 1.111479382089e0 1.335829417753e0 -1.069528107630e-2 7.978839152077e-2 9.889558087102e-2 4.015607556546e-3 1.124443719856e-2 1.305762501790e-2 1.510774027969e-2 4.817559849303e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.046945048412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.314059800160e0 3.448470080653e-1 1.729945982664e0 1.140517879408e0 1.414852388989e0 -3.949006486683e-2 5.933671696762e-2 4.061119965649e-2 3.194292415071e-3 1.017667052617e-2 1.130925370366e-2 1.360129121418e-2 3.982629509013e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972800464422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197013179217e0 4.113437059945e-1 1.163550618859e0 1.121826223975e0 1.843846508699e0 1.558060344747e-1 8.596283544494e-2 -5.586128359473e-2 5.672318013639e-3 1.694279701037e-2 1.315154092193e-2 9.659181332508e-3 3.886804074064e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.160348792719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.400038379871e0 2.786140859624e-1 1.597720945282e0 1.196113705164e0 1.818957015890e0 -8.690208897492e-2 4.884581079048e-2 -1.269752513293e-1 2.139338217097e-3 1.129666829332e-2 1.028611100891e-2 8.869881885611e-3 1.344190659014e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.899776149782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.076100249081e0 4.752726651418e-1 1.615969544355e0 1.119256713057e0 1.249326466669e0 3.788589048063e-2 1.104860355568e-1 1.595756380753e-1 5.303842580859e-3 1.279875709767e-2 1.526142026577e-2 1.645926604143e-2 6.079661380739e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.501065621653e-2" y3="-4.064660141859e-2" z3="9.714345561088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185004312874e0" y3="6.629804609546e-1" z3="9.610347279795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.181102856019e0" y3="2.118698222519e0" z3="-1.270230258224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.843730591370e-2" y3="2.872746142392e0" z3="8.997093997704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.527914491453e0" y3="-2.261991070538e-2" z3="1.393701151180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280038354452e0" y3="6.626547309842e-1" z3="-9.790326455217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291132607635e0" y3="2.166192642898e0" z3="-7.324303747790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.530671614767e0" y3="2.839438263911e0" z3="2.777019353146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960319614056e0" y3="-1.749700670976e-2" z3="1.673215823292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722072422042e0" y3="6.920178734852e-1" z3="1.962428963705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712318960257e0" y3="2.117347474248e0" z3="2.102998742674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929219038739e0" y3="2.853809858249e0" z3="-5.481316732092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390236572331e0" y3="-2.969048289025e-2" z3="3.280379457509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191590753497e0" y3="6.613857059001e-1" z3="8.397551927717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214968178522e0" y3="2.108666336300e0" z3="-1.364489652229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437043388633e0" y3="2.846844944939e0" z3="1.318698675314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.886778002271e0" y3="-1.991967373032e-2" z3="1.569885917594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661851608574e0" y3="7.178799434357e-1" z3="-2.336588889882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632246151419e0" y3="2.142998282084e0" z3="2.217382691853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847458555118e0" y3="2.850457578224e0" z3="3.613307655445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230020468214e1" y3="-1.953949673067e-2" z3="1.818185096732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107124056280e1" y3="6.911313424645e-1" z3="2.570140647258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107218103266e1" y3="2.142869328052e0" z3="3.365806599611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227185108440e1" y3="2.861218553050e0" z3="2.468729592524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471284587636e1" y3="6.031656121038e-3" z3="4.207523070427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351283902068e1" y3="6.778645210008e-1" z3="1.317327237981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349064039026e1" y3="2.128764436225e0" z3="-8.622976300932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476461781063e1" y3="2.881633075308e0" z3="3.414218065468e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725501036783e1" y3="1.081799490960e-2" z3="-2.069899465388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593330873962e1" y3="7.732092100724e-1" z3="-1.736943116681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600477714102e1" y3="2.168629230569e0" z3="1.832687965911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719656022517e1" y3="2.852207441496e0" z3="2.489923265019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969337661262e1" y3="9.027750546458e-3" z3="1.226490173522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845853893320e1" y3="7.420387413100e-1" z3="1.086376109391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841508951283e1" y3="2.123485839511e0" z3="1.886772293925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965282884742e1" y3="2.855359685172e0" z3="-5.643778169085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.993591414924e-2" y3="4.240008176777e0" z3="1.562407124166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212397411567e0" y3="4.965932763742e0" z3="1.868437132436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197146260896e0" y3="6.391569400186e0" z3="2.588059772833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.703700520655e-2" y3="7.092390134512e0" z3="2.320493282242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507003232695e0" y3="4.256222514916e0" z3="2.965100150298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272771582766e0" y3="4.963469193976e0" z3="2.153260597900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253697459073e0" y3="6.363734996694e0" z3="2.052786780054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474349289747e0" y3="7.103109221020e0" z3="2.293790020302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944956912004e0" y3="4.278604448086e0" z3="2.128350012892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727789981653e0" y3="4.967833699867e0" z3="3.270430978086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727490920963e0" y3="6.386591682248e0" z3="3.048146844446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920667296286e0" y3="7.073980042848e0" z3="1.857918222154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406361929271e0" y3="4.250751880513e0" z3="1.779485202517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173966921110e0" y3="4.955808581972e0" z3="2.256637231403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159320510338e0" y3="6.379422516118e0" z3="2.220474019834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374208857245e0" y3="7.067297764091e0" z3="1.094852106173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844840232277e0" y3="4.269056548538e0" z3="3.181249304521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616064358839e0" y3="4.973948231824e0" z3="2.412463598230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603171753003e0" y3="6.384641584277e0" z3="1.819057243463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834955359470e0" y3="7.081852735294e0" z3="1.431375735322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228409144565e1" y3="4.279052442033e0" z3="2.663708993608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106648680208e1" y3="4.985314974632e0" z3="2.938938756093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104530801468e1" y3="6.407278221088e0" z3="2.451383213969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229100264101e1" y3="7.124521124208e0" z3="2.777927078503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475251417529e1" y3="4.306663739493e0" z3="2.105217631583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353254326319e1" y3="4.999631952837e0" z3="2.631239617545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353203935459e1" y3="6.407756361387e0" z3="3.112304659407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476989510530e1" y3="7.095589525851e0" z3="2.759374270329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722055432942e1" y3="4.286042171709e0" z3="1.862840382752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598268326529e1" y3="4.986663471564e0" z3="1.883127032454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596174472598e1" y3="6.384098997266e0" z3="1.635544536360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716532267608e1" y3="7.142789641146e0" z3="-1.371291053612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968278878213e1" y3="4.290727855970e0" z3="1.400404081311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843878424561e1" y3="4.955248139497e0" z3="1.500885158139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848901555774e1" y3="6.382318577354e0" z3="-1.632438752359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969825592875e1" y3="7.114699591178e0" z3="1.799214257963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.791005684842e-2" y3="8.493674236280e0" z3="1.234792734990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207338499791e0" y3="9.220762158630e0" z3="2.140548241473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226297309302e0" y3="1.065334736631e1" z3="1.951906265863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.079497763158e-3" y3="1.138095061510e1" z3="1.117352580154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.400390266821e0" y3="8.476992176633e0" z3="2.261625895980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213871159246e0" y3="9.193266959192e0" z3="-1.807013458711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254665759798e0" y3="1.067614910835e1" z3="-1.131735617063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505497927026e0" y3="1.138589875390e1" z3="1.965197538974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854338749459e0" y3="8.482839176123e0" z3="-1.990357973190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.611159085202e0" y3="9.233608156955e0" z3="-1.461253908926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692014817551e0" y3="1.066732524821e1" z3="2.436095130931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916166599637e0" y3="1.135487757206e1" z3="2.362256780064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384525880395e0" y3="8.500553207759e0" z3="-1.833413647328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.094537002897e0" y3="9.260249732352e0" z3="-2.748895883124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134956528410e0" y3="1.066121821994e1" z3="8.085135170981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.344991351401e0" y3="1.133707598560e1" z3="1.928580212496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816959159549e0" y3="8.520962071840e0" z3="-9.358886760469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579639812712e0" y3="9.251877522284e0" z3="1.392164458085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585545711946e0" y3="1.061633761242e1" z3="1.979551090277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826350208131e0" y3="1.133595424057e1" z3="2.162739975487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230174120898e1" y3="8.485499669551e0" z3="1.223844086113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109846136592e1" y3="9.264534283977e0" z3="-1.344578759947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107271562319e1" y3="1.069476010908e1" z3="1.049455152620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227079362863e1" y3="1.138171136774e1" z3="8.871818458850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478168535072e1" y3="8.513660640526e0" z3="2.451320550723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353508548117e1" y3="9.169703390031e0" z3="-7.744759403790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352279973472e1" y3="1.068329860473e1" z3="-1.519046986133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477494823747e1" y3="1.138490461025e1" z3="1.009498896548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720688611181e1" y3="8.559388987218e0" z3="1.986829976983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596925069608e1" y3="9.251437542594e0" z3="2.613237894983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597535006665e1" y3="1.068196753360e1" z3="1.922746230314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721553924812e1" y3="1.137637059308e1" z3="1.548900792363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967280831934e1" y3="8.515236520212e0" z3="2.290168016994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842809940750e1" y3="9.237298739215e0" z3="2.358656988414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842603515088e1" y3="1.066594607663e1" z3="2.250483623360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966534310310e1" y3="1.135968377790e1" z3="2.008711994561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.010657921978e-2" y3="1.276604894979e1" z3="8.999336440529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200900098588e0" y3="1.349782928382e1" z3="2.062939467510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200156819960e0" y3="1.490158485992e1" z3="1.434032058948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.934538589560e-3" y3="1.562932200329e1" z3="-2.564611115681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507909596640e0" y3="1.278009902897e1" z3="2.109073998894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268617224871e0" y3="1.346630881313e1" z3="-1.058412253632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.295664275628e0" y3="1.492824073285e1" z3="-2.066110132254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487796973192e0" y3="1.563153810648e1" z3="2.416271619417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925106977541e0" y3="1.276579056427e1" z3="2.712719044865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713350955866e0" y3="1.348791026548e1" z3="2.656417352628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693569408060e0" y3="1.491907126476e1" z3="2.976406342394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928835720914e0" y3="1.560856441903e1" z3="2.723512536702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368002922297e0" y3="1.275771158497e1" z3="2.695978003930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153849180111e0" y3="1.347231509654e1" z3="2.732043209762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158690982950e0" y3="1.488423948645e1" z3="2.755732913177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400459279558e0" y3="1.555405537010e1" z3="2.267040008556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830171461405e0" y3="1.272581834080e1" z3="2.335398582372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597165258203e0" y3="1.344159760931e1" z3="2.822481056405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597277496290e0" y3="1.484466184956e1" z3="2.505200774619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828493791049e0" y3="1.554588486906e1" z3="-6.851166560697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228332851650e1" y3="1.277182489343e1" z3="1.728020491517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104975171045e1" y3="1.341238959008e1" z3="1.694670582752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106701827214e1" y3="1.483601764064e1" z3="6.249058464669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229283962019e1" y3="1.554884233460e1" z3="2.240450989374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474668163001e1" y3="1.279182301614e1" z3="1.424684066924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352199138156e1" y3="1.347652828084e1" z3="2.082127105774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351251638423e1" y3="1.489856745055e1" z3="2.541962680536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476311182613e1" y3="1.562215521443e1" z3="2.364579150823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723835239010e1" y3="1.281243360291e1" z3="-5.336018301099e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599647550233e1" y3="1.353023181576e1" z3="1.527538481167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599883369183e1" y3="1.494894143594e1" z3="2.502552508717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722943343713e1" y3="1.563871806219e1" z3="2.725156415248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967716882883e1" y3="1.278380378059e1" z3="2.089870921615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847462492550e1" y3="1.350536792199e1" z3="1.868494964660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847527746802e1" y3="1.490603128414e1" z3="2.449683566687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970228657873e1" y3="1.560304632328e1" z3="2.234320655464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.920604248032e-2" y3="1.708642561129e1" z3="-1.717980123559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239122255513e0" y3="1.774712737706e1" z3="1.021314687890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222020244621e0" y3="1.914511377075e1" z3="1.123221328702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.422356707439e-2" y3="1.983904513865e1" z3="7.820102021928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481656867513e0" y3="1.703029817232e1" z3="1.950107114774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281706034736e0" y3="1.776119186734e1" z3="3.913203643833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269736220644e0" y3="1.914502842173e1" z3="7.770344131896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513749016942e0" y3="1.984782037721e1" z3="1.437901087648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893215752482e0" y3="1.700332927926e1" z3="2.045411946234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704312168259e0" y3="1.772980088914e1" z3="1.929269178096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727859802170e0" y3="1.914944173359e1" z3="1.015646209534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958953678954e0" y3="1.985420709139e1" z3="8.820174431560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.436807273506e0" y3="1.695590636119e1" z3="-1.897979148526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.073889828093e0" y3="1.772787524006e1" z3="-1.720440657678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160528004890e0" y3="1.916743292303e1" z3="-5.942761977461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389363299235e0" y3="1.982883835210e1" z3="-2.520423337037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839138778831e0" y3="1.700819462312e1" z3="4.406462126888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643612677284e0" y3="1.772725712189e1" z3="5.499803655215e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640104513636e0" y3="1.912483926256e1" z3="2.039109510177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871527743825e0" y3="1.983886174214e1" z3="9.011790663658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224884935364e1" y3="1.695343678593e1" z3="-1.148386896821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103198978494e1" y3="1.772082599821e1" z3="1.688691351248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108579392906e1" y3="1.912758074820e1" z3="4.106985333407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231771645618e1" y3="1.984472716440e1" z3="4.317175722343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478723349271e1" y3="1.702764677592e1" z3="1.398004012397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356455601159e1" y3="1.772679165138e1" z3="-2.491923121026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353603450490e1" y3="1.916774415501e1" z3="-5.370891536672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474253993906e1" y3="1.986516081419e1" z3="2.578399973094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722937762191e1" y3="1.704375908457e1" z3="2.281491915002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599399198809e1" y3="1.774375323209e1" z3="1.757743192005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599616361771e1" y3="1.916613312719e1" z3="4.653296798192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720586301152e1" y3="1.985081592509e1" z3="-3.878577134788e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968400045575e1" y3="1.703534149619e1" z3="1.742472555392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845970713171e1" y3="1.775420336613e1" z3="1.827181518860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844197192593e1" y3="1.916481823271e1" z3="9.870490520192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967364198030e1" y3="1.987336998656e1" z3="1.146034995944e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.000070768411e-1" y3="1.634622936690e1" z3="-1.504971810861e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.778527481107e0" y3="1.720220570776e1" z3="-1.394138534025e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298940850562e1" y3="1.726655060865e1" z3="-1.421867610300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.429309467970e0" y3="1.419667137772e1" z3="-1.451668795742e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.031975951177e1" y3="1.465731706608e1" z3="-1.427132584332e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.676707338553e1" y3="1.380382187822e1" z3="-1.543689861472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.254278247820e0" y3="9.948402693872e0" z3="-1.406943545381e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.836606005728e0" y3="8.840230757814e0" z3="-1.448443221671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353331258889e1" y3="9.864765713361e0" z3="-1.341514249539e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.125031239996e0" y3="8.877293383257e0" z3="-1.347998432579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041765841216e1" y3="8.878361162373e0" z3="-1.359176665643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784452243716e1" y3="6.817450880630e0" z3="-1.364581218286e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.858357619938e0" y3="2.514641584427e0" z3="-1.362847412191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.530849637384e0" y3="2.490211686402e0" z3="-1.352286808546e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407437888688e1" y3="2.504923213681e0" z3="-1.337831184209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293396140824e0" y3="1.502968665873e0" z3="-1.307091063513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.812409594265e0" y3="1.017677756971e0" z3="-1.550464624653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661601841620e1" y3="4.832086696260e-1" z3="-1.397904830895e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.015,-.0406,.0971;-1.185,.663,.0961;-1.1811,2.1187,-.127;.0384,2.8727,.09;2.5279,-.0226,.1394;1.28,.6627,-.0979;1.2911,2.1662,-.0732;2.5307,2.8394,.2777;4.9603,-.0175,.1673;3.7221,.692,.1962;3.7123,2.1173,.2103;4.9292,2.8538,-.0548;7.3902,-.0297,.0328;6.1916,.6614,.084;6.215,2.1087,-.1364;7.437,2.8468,.1319;9.8868,-.0199,.157;8.6619,.7179,-.2337;8.6322,2.143,.2217;9.8475,2.8505,.3613;12.3002,-.0195,.1818;11.0712,.6911,.257;11.0722,2.1429,.3366;12.2719,2.8612,.2469;14.7128,.006,.0421;13.5128,.6779,.1317;13.4906,2.1288,-.0862;14.7646,2.8816,.0034;17.255,.0108,-.207;15.9333,.7732,-.1737;16.0048,2.1686,.1833;17.1966,2.8522,.249;19.6934,.009,.1226;18.4585,.742,.1086;18.4151,2.1235,.1887;19.6528,2.8554,-.0564;.0299,4.24,.1562;-1.2124,4.9659,.1868;-1.1971,6.3916,.2588;.027,7.0924,.232;2.507,4.2562,.2965;1.2728,4.9635,.2153;1.2537,6.3637,.2053;2.4743,7.1031,.2294;4.945,4.2786,.2128;3.7278,4.9678,.327;3.7275,6.3866,.3048;4.9207,7.074,.1858;7.4064,4.2508,.1779;6.174,4.9558,.2257;6.1593,6.3794,.222;7.3742,7.0673,.1095;9.8448,4.2691,.3181;8.6161,4.9739,.2412;8.6032,6.3846,.1819;9.835,7.0819,.1431;12.2841,4.2791,.2664;11.0665,4.9853,.2939;11.0453,6.4073,.2451;12.291,7.1245,.2778;14.7525,4.3067,.2105;13.5325,4.9996,.2631;13.532,6.4078,.3112;14.7699,7.0956,.2759;17.2206,4.286,.1863;15.9827,4.9867,.1883;15.9617,6.3841,.1636;17.1653,7.1428,-.1371;19.6828,4.2907,.14;18.4388,4.9552,.1501;18.489,6.3823,-.1632;19.6983,7.1147,.1799;-.0179,8.4937,.1235;-1.2073,9.2208,.2141;-1.2263,10.6533,.1952;-.0021,11.381,.1117;2.4004,8.477,.2262;1.2139,9.1933,-.1807;1.2547,10.6761,-.1132;2.5055,11.3859,.1965;4.8543,8.4828,-.199;3.6112,9.2336,-.0146;3.692,10.6673,.2436;4.9162,11.3549,.2362;7.3845,8.5006,-.1833;6.0945,9.2602,-.2749;6.135,10.6612,.0809;7.345,11.3371,.1929;9.817,8.521,-.0936;8.5796,9.2519,.1392;8.5855,10.6163,.198;9.8264,11.336,.2163;12.3017,8.4855,.1224;11.0985,9.2645,-.1345;11.0727,10.6948,.1049;12.2708,11.3817,.0887;14.7817,8.5137,.2451;13.5351,9.1697,-.0774;13.5228,10.6833,-.1519;14.7749,11.3849,.1009;17.2069,8.5594,.1987;15.9693,9.2514,.2613;15.9754,10.682,.1923;17.2155,11.3764,.1549;19.6728,8.5152,.229;18.4281,9.2373,.2359;18.426,10.6659,.225;19.6653,11.3597,.2009;.0101,12.766,.09;-1.2009,13.4978,.2063;-1.2002,14.9016,.1434;.0099,15.6293,-.2565;2.5079,12.7801,.2109;1.2686,13.4663,-.1058;1.2957,14.9282,-.2066;2.4878,15.6315,.2416;4.9251,12.7658,.2713;3.7134,13.4879,.2656;3.6936,14.9191,.2976;4.9288,15.6086,.2724;7.368,12.7577,.2696;6.1538,13.4723,.2732;6.1587,14.8842,.2756;7.4005,15.5541,.2267;9.8302,12.7258,.2335;8.5972,13.4416,.2822;8.5973,14.8447,.2505;9.8285,15.5459,-.0685;12.2833,12.7718,.1728;11.0498,13.4124,.1695;11.067,14.836,.0625;12.2928,15.5488,.224;14.7467,12.7918,.1425;13.522,13.4765,.2082;13.5125,14.8986,.2542;14.7631,15.6222,.2365;17.2384,12.8124,-.0053;15.9965,13.5302,.0153;15.9988,14.9489,.2503;17.2294,15.6387,.2725;19.6772,12.7838,.209;18.4746,13.5054,.1868;18.4753,14.906,.245;19.7023,15.603,.2234;.0192,17.0864,-.1718;-1.2391,17.7471,.1021;-1.222,19.1451,.1123;.0142,19.839,.0782;2.4817,17.0303,.195;1.2817,17.7612,.0391;1.2697,19.145,.0777;2.5137,19.8478,.1438;4.8932,17.0033,.2045;3.7043,17.7298,.1929;3.7279,19.1494,.1016;4.959,19.8542,.0882;7.4368,16.9559,-.1898;6.0739,17.7279,-.172;6.1605,19.1674,-.0594;7.3894,19.8288,-.0252;9.8391,17.0082,.0441;8.6436,17.7273,.0055;8.6401,19.1248,.0204;9.8715,19.8389,.0901;12.2488,16.9534,-.1148;11.032,17.7208,.0169;11.0858,19.1276,.0411;12.3177,19.8447,.0432;14.7872,17.0276,.1398;13.5646,17.7268,-.2492;13.536,19.1677,-.0537;14.7425,19.8652,.0258;17.2294,17.0438,.2281;15.994,17.7438,.1758;15.9962,19.1661,.0465;17.2059,19.8508,-.0039;19.684,17.0353,.1742;18.4597,17.7542,.1827;18.442,19.1648,.0987;19.6736,19.8734,.1146;-.1,16.3462,-1.505;6.7785,17.2022,-1.3941;12.9894,17.2666,-1.4219;1.4293,14.1967,-1.4517;10.3198,14.6573,-1.4271;16.7671,13.8038,-1.5437;1.2543,9.9484,-1.4069;6.8366,8.8402,-1.4484;13.5333,9.8648,-1.3415;4.125,8.8773,-1.348;10.4177,8.8784,-1.3592;17.8445,6.8175,-1.3646;-1.8584,2.5146,-1.3628;5.5308,2.4902,-1.3523;14.0744,2.5049,-1.3378;1.2934,1.503,-1.3071;8.8124,1.0177,-1.5505;16.616,.4832,-1.3979;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="53">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.501065621653e-2" y3="-4.064660141859e-2" z3="9.714345561088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185004312874e0" y3="6.629804609546e-1" z3="9.610347279795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.181102856019e0" y3="2.118698222519e0" z3="-1.270230258224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.843730591370e-2" y3="2.872746142392e0" z3="8.997093997704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.527914491453e0" y3="-2.261991070538e-2" z3="1.393701151180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280038354452e0" y3="6.626547309842e-1" z3="-9.790326455217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291132607635e0" y3="2.166192642898e0" z3="-7.324303747790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.530671614767e0" y3="2.839438263911e0" z3="2.777019353146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.960319614056e0" y3="-1.749700670976e-2" z3="1.673215823292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722072422042e0" y3="6.920178734852e-1" z3="1.962428963705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712318960257e0" y3="2.117347474248e0" z3="2.102998742674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929219038739e0" y3="2.853809858249e0" z3="-5.481316732092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390236572331e0" y3="-2.969048289025e-2" z3="3.280379457509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191590753497e0" y3="6.613857059001e-1" z3="8.397551927717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214968178522e0" y3="2.108666336300e0" z3="-1.364489652229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437043388633e0" y3="2.846844944939e0" z3="1.318698675314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.886778002271e0" y3="-1.991967373032e-2" z3="1.569885917594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661851608574e0" y3="7.178799434357e-1" z3="-2.336588889882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632246151419e0" y3="2.142998282084e0" z3="2.217382691853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847458555118e0" y3="2.850457578224e0" z3="3.613307655445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230020468214e1" y3="-1.953949673067e-2" z3="1.818185096732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107124056280e1" y3="6.911313424645e-1" z3="2.570140647258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107218103266e1" y3="2.142869328052e0" z3="3.365806599611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227185108440e1" y3="2.861218553050e0" z3="2.468729592524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471284587636e1" y3="6.031656121038e-3" z3="4.207523070427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351283902068e1" y3="6.778645210008e-1" z3="1.317327237981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349064039026e1" y3="2.128764436225e0" z3="-8.622976300932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476461781063e1" y3="2.881633075308e0" z3="3.414218065468e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725501036783e1" y3="1.081799490960e-2" z3="-2.069899465388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593330873962e1" y3="7.732092100724e-1" z3="-1.736943116681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600477714102e1" y3="2.168629230569e0" z3="1.832687965911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719656022517e1" y3="2.852207441496e0" z3="2.489923265019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969337661262e1" y3="9.027750546458e-3" z3="1.226490173522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845853893320e1" y3="7.420387413100e-1" z3="1.086376109391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841508951283e1" y3="2.123485839511e0" z3="1.886772293925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965282884742e1" y3="2.855359685172e0" z3="-5.643778169085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.993591414924e-2" y3="4.240008176777e0" z3="1.562407124166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212397411567e0" y3="4.965932763742e0" z3="1.868437132436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197146260896e0" y3="6.391569400186e0" z3="2.588059772833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.703700520655e-2" y3="7.092390134512e0" z3="2.320493282242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507003232695e0" y3="4.256222514916e0" z3="2.965100150298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272771582766e0" y3="4.963469193976e0" z3="2.153260597900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253697459073e0" y3="6.363734996694e0" z3="2.052786780054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474349289747e0" y3="7.103109221020e0" z3="2.293790020302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944956912004e0" y3="4.278604448086e0" z3="2.128350012892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727789981653e0" y3="4.967833699867e0" z3="3.270430978086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727490920963e0" y3="6.386591682248e0" z3="3.048146844446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920667296286e0" y3="7.073980042848e0" z3="1.857918222154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406361929271e0" y3="4.250751880513e0" z3="1.779485202517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173966921110e0" y3="4.955808581972e0" z3="2.256637231403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159320510338e0" y3="6.379422516118e0" z3="2.220474019834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374208857245e0" y3="7.067297764091e0" z3="1.094852106173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844840232277e0" y3="4.269056548538e0" z3="3.181249304521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616064358839e0" y3="4.973948231824e0" z3="2.412463598230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603171753003e0" y3="6.384641584277e0" z3="1.819057243463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834955359470e0" y3="7.081852735294e0" z3="1.431375735322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228409144565e1" y3="4.279052442033e0" z3="2.663708993608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106648680208e1" y3="4.985314974632e0" z3="2.938938756093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104530801468e1" y3="6.407278221088e0" z3="2.451383213969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229100264101e1" y3="7.124521124208e0" z3="2.777927078503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475251417529e1" y3="4.306663739493e0" z3="2.105217631583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353254326319e1" y3="4.999631952837e0" z3="2.631239617545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353203935459e1" y3="6.407756361387e0" z3="3.112304659407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476989510530e1" y3="7.095589525851e0" z3="2.759374270329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722055432942e1" y3="4.286042171709e0" z3="1.862840382752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598268326529e1" y3="4.986663471564e0" z3="1.883127032454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596174472598e1" y3="6.384098997266e0" z3="1.635544536360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716532267608e1" y3="7.142789641146e0" z3="-1.371291053612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968278878213e1" y3="4.290727855970e0" z3="1.400404081311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843878424561e1" y3="4.955248139497e0" z3="1.500885158139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848901555774e1" y3="6.382318577354e0" z3="-1.632438752359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969825592875e1" y3="7.114699591178e0" z3="1.799214257963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.791005684842e-2" y3="8.493674236280e0" z3="1.234792734990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207338499791e0" y3="9.220762158630e0" z3="2.140548241473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226297309302e0" y3="1.065334736631e1" z3="1.951906265863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.079497763158e-3" y3="1.138095061510e1" z3="1.117352580154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.400390266821e0" y3="8.476992176633e0" z3="2.261625895980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213871159246e0" y3="9.193266959192e0" z3="-1.807013458711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254665759798e0" y3="1.067614910835e1" z3="-1.131735617063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505497927026e0" y3="1.138589875390e1" z3="1.965197538974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.854338749459e0" y3="8.482839176123e0" z3="-1.990357973190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.611159085202e0" y3="9.233608156955e0" z3="-1.461253908926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692014817551e0" y3="1.066732524821e1" z3="2.436095130931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916166599637e0" y3="1.135487757206e1" z3="2.362256780064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384525880395e0" y3="8.500553207759e0" z3="-1.833413647328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.094537002897e0" y3="9.260249732352e0" z3="-2.748895883124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.134956528410e0" y3="1.066121821994e1" z3="8.085135170981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.344991351401e0" y3="1.133707598560e1" z3="1.928580212496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816959159549e0" y3="8.520962071840e0" z3="-9.358886760469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579639812712e0" y3="9.251877522284e0" z3="1.392164458085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585545711946e0" y3="1.061633761242e1" z3="1.979551090277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.826350208131e0" y3="1.133595424057e1" z3="2.162739975487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230174120898e1" y3="8.485499669551e0" z3="1.223844086113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109846136592e1" y3="9.264534283977e0" z3="-1.344578759947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107271562319e1" y3="1.069476010908e1" z3="1.049455152620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227079362863e1" y3="1.138171136774e1" z3="8.871818458850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478168535072e1" y3="8.513660640526e0" z3="2.451320550723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353508548117e1" y3="9.169703390031e0" z3="-7.744759403790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352279973472e1" y3="1.068329860473e1" z3="-1.519046986133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477494823747e1" y3="1.138490461025e1" z3="1.009498896548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720688611181e1" y3="8.559388987218e0" z3="1.986829976983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596925069608e1" y3="9.251437542594e0" z3="2.613237894983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597535006665e1" y3="1.068196753360e1" z3="1.922746230314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721553924812e1" y3="1.137637059308e1" z3="1.548900792363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967280831934e1" y3="8.515236520212e0" z3="2.290168016994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842809940750e1" y3="9.237298739215e0" z3="2.358656988414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842603515088e1" y3="1.066594607663e1" z3="2.250483623360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966534310310e1" y3="1.135968377790e1" z3="2.008711994561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.010657921978e-2" y3="1.276604894979e1" z3="8.999336440529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200900098588e0" y3="1.349782928382e1" z3="2.062939467510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200156819960e0" y3="1.490158485992e1" z3="1.434032058948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.934538589560e-3" y3="1.562932200329e1" z3="-2.564611115681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507909596640e0" y3="1.278009902897e1" z3="2.109073998894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268617224871e0" y3="1.346630881313e1" z3="-1.058412253632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.295664275628e0" y3="1.492824073285e1" z3="-2.066110132254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487796973192e0" y3="1.563153810648e1" z3="2.416271619417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925106977541e0" y3="1.276579056427e1" z3="2.712719044865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713350955866e0" y3="1.348791026548e1" z3="2.656417352628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693569408060e0" y3="1.491907126476e1" z3="2.976406342394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928835720914e0" y3="1.560856441903e1" z3="2.723512536702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368002922297e0" y3="1.275771158497e1" z3="2.695978003930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153849180111e0" y3="1.347231509654e1" z3="2.732043209762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158690982950e0" y3="1.488423948645e1" z3="2.755732913177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400459279558e0" y3="1.555405537010e1" z3="2.267040008556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830171461405e0" y3="1.272581834080e1" z3="2.335398582372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597165258203e0" y3="1.344159760931e1" z3="2.822481056405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597277496290e0" y3="1.484466184956e1" z3="2.505200774619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828493791049e0" y3="1.554588486906e1" z3="-6.851166560697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228332851650e1" y3="1.277182489343e1" z3="1.728020491517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104975171045e1" y3="1.341238959008e1" z3="1.694670582752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106701827214e1" y3="1.483601764064e1" z3="6.249058464669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229283962019e1" y3="1.554884233460e1" z3="2.240450989374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474668163001e1" y3="1.279182301614e1" z3="1.424684066924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352199138156e1" y3="1.347652828084e1" z3="2.082127105774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351251638423e1" y3="1.489856745055e1" z3="2.541962680536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476311182613e1" y3="1.562215521443e1" z3="2.364579150823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723835239010e1" y3="1.281243360291e1" z3="-5.336018301099e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599647550233e1" y3="1.353023181576e1" z3="1.527538481167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599883369183e1" y3="1.494894143594e1" z3="2.502552508717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722943343713e1" y3="1.563871806219e1" z3="2.725156415248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967716882883e1" y3="1.278380378059e1" z3="2.089870921615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847462492550e1" y3="1.350536792199e1" z3="1.868494964660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847527746802e1" y3="1.490603128414e1" z3="2.449683566687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970228657873e1" y3="1.560304632328e1" z3="2.234320655464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.920604248032e-2" y3="1.708642561129e1" z3="-1.717980123559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239122255513e0" y3="1.774712737706e1" z3="1.021314687890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222020244621e0" y3="1.914511377075e1" z3="1.123221328702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.422356707439e-2" y3="1.983904513865e1" z3="7.820102021928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481656867513e0" y3="1.703029817232e1" z3="1.950107114774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281706034736e0" y3="1.776119186734e1" z3="3.913203643833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269736220644e0" y3="1.914502842173e1" z3="7.770344131896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513749016942e0" y3="1.984782037721e1" z3="1.437901087648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893215752482e0" y3="1.700332927926e1" z3="2.045411946234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704312168259e0" y3="1.772980088914e1" z3="1.929269178096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727859802170e0" y3="1.914944173359e1" z3="1.015646209534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958953678954e0" y3="1.985420709139e1" z3="8.820174431560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.436807273506e0" y3="1.695590636119e1" z3="-1.897979148526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.073889828093e0" y3="1.772787524006e1" z3="-1.720440657678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160528004890e0" y3="1.916743292303e1" z3="-5.942761977461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389363299235e0" y3="1.982883835210e1" z3="-2.520423337037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839138778831e0" y3="1.700819462312e1" z3="4.406462126888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643612677284e0" y3="1.772725712189e1" z3="5.499803655215e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640104513636e0" y3="1.912483926256e1" z3="2.039109510177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871527743825e0" y3="1.983886174214e1" z3="9.011790663658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224884935364e1" y3="1.695343678593e1" z3="-1.148386896821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103198978494e1" y3="1.772082599821e1" z3="1.688691351248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108579392906e1" y3="1.912758074820e1" z3="4.106985333407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231771645618e1" y3="1.984472716440e1" z3="4.317175722343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478723349271e1" y3="1.702764677592e1" z3="1.398004012397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356455601159e1" y3="1.772679165138e1" z3="-2.491923121026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353603450490e1" y3="1.916774415501e1" z3="-5.370891536672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474253993906e1" y3="1.986516081419e1" z3="2.578399973094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722937762191e1" y3="1.704375908457e1" z3="2.281491915002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599399198809e1" y3="1.774375323209e1" z3="1.757743192005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599616361771e1" y3="1.916613312719e1" z3="4.653296798192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720586301152e1" y3="1.985081592509e1" z3="-3.878577134788e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968400045575e1" y3="1.703534149619e1" z3="1.742472555392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845970713171e1" y3="1.775420336613e1" z3="1.827181518860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844197192593e1" y3="1.916481823271e1" z3="9.870490520192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967364198030e1" y3="1.987336998656e1" z3="1.146034995944e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.000070768411e-1" y3="1.634622936690e1" z3="-1.504971810861e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.778527481107e0" y3="1.720220570776e1" z3="-1.394138534025e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298940850562e1" y3="1.726655060865e1" z3="-1.421867610300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.429309467970e0" y3="1.419667137772e1" z3="-1.451668795742e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.031975951177e1" y3="1.465731706608e1" z3="-1.427132584332e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.676707338553e1" y3="1.380382187822e1" z3="-1.543689861472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.254278247820e0" y3="9.948402693872e0" z3="-1.406943545381e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.836606005728e0" y3="8.840230757814e0" z3="-1.448443221671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353331258889e1" y3="9.864765713361e0" z3="-1.341514249539e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.125031239996e0" y3="8.877293383257e0" z3="-1.347998432579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041765841216e1" y3="8.878361162373e0" z3="-1.359176665643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784452243716e1" y3="6.817450880630e0" z3="-1.364581218286e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.858357619938e0" y3="2.514641584427e0" z3="-1.362847412191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.530849637384e0" y3="2.490211686402e0" z3="-1.352286808546e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407437888688e1" y3="2.504923213681e0" z3="-1.337831184209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293396140824e0" y3="1.502968665873e0" z3="-1.307091063513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.812409594265e0" y3="1.017677756971e0" z3="-1.550464624653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661601841620e1" y3="4.832086696260e-1" z3="-1.397904830895e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.015,-.0406,.0971;-1.185,.663,.0961;-1.1811,2.1187,-.127;.0384,2.8727,.09;2.5279,-.0226,.1394;1.28,.6627,-.0979;1.2911,2.1662,-.0732;2.5307,2.8394,.2777;4.9603,-.0175,.1673;3.7221,.692,.1962;3.7123,2.1173,.2103;4.9292,2.8538,-.0548;7.3902,-.0297,.0328;6.1916,.6614,.084;6.215,2.1087,-.1364;7.437,2.8468,.1319;9.8868,-.0199,.157;8.6619,.7179,-.2337;8.6322,2.143,.2217;9.8475,2.8505,.3613;12.3002,-.0195,.1818;11.0712,.6911,.257;11.0722,2.1429,.3366;12.2719,2.8612,.2469;14.7128,.006,.0421;13.5128,.6779,.1317;13.4906,2.1288,-.0862;14.7646,2.8816,.0034;17.255,.0108,-.207;15.9333,.7732,-.1737;16.0048,2.1686,.1833;17.1966,2.8522,.249;19.6934,.009,.1226;18.4585,.742,.1086;18.4151,2.1235,.1887;19.6528,2.8554,-.0564;.0299,4.24,.1562;-1.2124,4.9659,.1868;-1.1971,6.3916,.2588;.027,7.0924,.232;2.507,4.2562,.2965;1.2728,4.9635,.2153;1.2537,6.3637,.2053;2.4743,7.1031,.2294;4.945,4.2786,.2128;3.7278,4.9678,.327;3.7275,6.3866,.3048;4.9207,7.074,.1858;7.4064,4.2508,.1779;6.174,4.9558,.2257;6.1593,6.3794,.222;7.3742,7.0673,.1095;9.8448,4.2691,.3181;8.6161,4.9739,.2412;8.6032,6.3846,.1819;9.835,7.0819,.1431;12.2841,4.2791,.2664;11.0665,4.9853,.2939;11.0453,6.4073,.2451;12.291,7.1245,.2778;14.7525,4.3067,.2105;13.5325,4.9996,.2631;13.532,6.4078,.3112;14.7699,7.0956,.2759;17.2206,4.286,.1863;15.9827,4.9867,.1883;15.9617,6.3841,.1636;17.1653,7.1428,-.1371;19.6828,4.2907,.14;18.4388,4.9552,.1501;18.489,6.3823,-.1632;19.6983,7.1147,.1799;-.0179,8.4937,.1235;-1.2073,9.2208,.2141;-1.2263,10.6533,.1952;-.0021,11.381,.1117;2.4004,8.477,.2262;1.2139,9.1933,-.1807;1.2547,10.6761,-.1132;2.5055,11.3859,.1965;4.8543,8.4828,-.199;3.6112,9.2336,-.0146;3.692,10.6673,.2436;4.9162,11.3549,.2362;7.3845,8.5006,-.1833;6.0945,9.2602,-.2749;6.135,10.6612,.0809;7.345,11.3371,.1929;9.817,8.521,-.0936;8.5796,9.2519,.1392;8.5855,10.6163,.198;9.8264,11.336,.2163;12.3017,8.4855,.1224;11.0985,9.2645,-.1345;11.0727,10.6948,.1049;12.2708,11.3817,.0887;14.7817,8.5137,.2451;13.5351,9.1697,-.0774;13.5228,10.6833,-.1519;14.7749,11.3849,.1009;17.2069,8.5594,.1987;15.9693,9.2514,.2613;15.9754,10.682,.1923;17.2155,11.3764,.1549;19.6728,8.5152,.229;18.4281,9.2373,.2359;18.426,10.6659,.225;19.6653,11.3597,.2009;.0101,12.766,.09;-1.2009,13.4978,.2063;-1.2002,14.9016,.1434;.0099,15.6293,-.2565;2.5079,12.7801,.2109;1.2686,13.4663,-.1058;1.2957,14.9282,-.2066;2.4878,15.6315,.2416;4.9251,12.7658,.2713;3.7134,13.4879,.2656;3.6936,14.9191,.2976;4.9288,15.6086,.2724;7.368,12.7577,.2696;6.1538,13.4723,.2732;6.1587,14.8842,.2756;7.4005,15.5541,.2267;9.8302,12.7258,.2335;8.5972,13.4416,.2822;8.5973,14.8447,.2505;9.8285,15.5459,-.0685;12.2833,12.7718,.1728;11.0498,13.4124,.1695;11.067,14.836,.0625;12.2928,15.5488,.224;14.7467,12.7918,.1425;13.522,13.4765,.2082;13.5125,14.8986,.2542;14.7631,15.6222,.2365;17.2384,12.8124,-.0053;15.9965,13.5302,.0153;15.9988,14.9489,.2503;17.2294,15.6387,.2725;19.6772,12.7838,.209;18.4746,13.5054,.1868;18.4753,14.906,.245;19.7023,15.603,.2234;.0192,17.0864,-.1718;-1.2391,17.7471,.1021;-1.222,19.1451,.1123;.0142,19.839,.0782;2.4817,17.0303,.195;1.2817,17.7612,.0391;1.2697,19.145,.0777;2.5137,19.8478,.1438;4.8932,17.0033,.2045;3.7043,17.7298,.1929;3.7279,19.1494,.1016;4.959,19.8542,.0882;7.4368,16.9559,-.1898;6.0739,17.7279,-.172;6.1605,19.1674,-.0594;7.3894,19.8288,-.0252;9.8391,17.0082,.0441;8.6436,17.7273,.0055;8.6401,19.1248,.0204;9.8715,19.8389,.0901;12.2488,16.9534,-.1148;11.032,17.7208,.0169;11.0858,19.1276,.0411;12.3177,19.8447,.0432;14.7872,17.0276,.1398;13.5646,17.7268,-.2492;13.536,19.1677,-.0537;14.7425,19.8652,.0258;17.2294,17.0438,.2281;15.994,17.7438,.1758;15.9962,19.1661,.0465;17.2059,19.8508,-.0039;19.684,17.0353,.1742;18.4597,17.7542,.1827;18.442,19.1648,.0987;19.6736,19.8734,.1146;-.1,16.3462,-1.505;6.7785,17.2022,-1.3941;12.9894,17.2666,-1.4219;1.4293,14.1967,-1.4517;10.3198,14.6573,-1.4271;16.7671,13.8038,-1.5437;1.2543,9.9484,-1.4069;6.8366,8.8402,-1.4484;13.5333,9.8648,-1.3415;4.125,8.8773,-1.348;10.4177,8.8784,-1.3592;17.8445,6.8175,-1.3646;-1.8584,2.5146,-1.3628;5.5308,2.4902,-1.3523;14.0744,2.5049,-1.3378;1.2934,1.503,-1.3071;8.8124,1.0177,-1.5505;16.616,.4832,-1.3979;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.4157368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.4383508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5377642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36857.7832091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35704.2088681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0210845</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.4698585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.0907076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9776774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.3814458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.6255752</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2448938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6706653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8589387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2800879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9224497</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5778207</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0186862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5805959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4579523</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1345550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8715556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4410220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2377863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.4457857</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.9882072</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2729230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.7516078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2450076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2388950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.6506349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.3810632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2559477</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5793771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.5998497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2543971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5512947</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.9212416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2445044</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5298775</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.3016025</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2100851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5805702</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2727259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2344365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5556275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2588273</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2319454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5282771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.3482049</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5319279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5056179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2291007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5268165</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5434668</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2279276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5319952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5494204</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2287599</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5329259</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5358451</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2295374</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5322001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5297514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2297340</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5326504</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5344541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2295208</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5332436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5346821</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2296695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5334721</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5398975</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2295467</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="26">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5331280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5406920</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2296329</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="27">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5330676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5418017</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2296147</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.532514</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.678758901932e-1 -4.350863342516e-2 -1.914742451854e-1 -2.074368062806e-1 8.701958961421e-1 -3.973621164988e-2 6.026931181409e-1 -4.995640103783e-1 -4.266658467348e-1 -5.424173960010e-2 8.725424510617e-3 4.258387821573e-1 1.486126598043e-2 1.337648201013e-1 7.324779370218e-2 -4.521101229742e-1 5.692311515968e-1 -2.733381662425e-1 -1.854626445827e-1 3.725719078292e-1 1.255493057143e0 -9.268909327571e-2 2.991656418594e-1 -2.533906378057e-1 4.796824692232e-2 7.094098762563e-1 -1.767136339951e-1 2.963605624681e-1 2.647965039521e-1 -2.558926193771e-1 -2.778637775559e-1 -1.533371555173e-1 -4.778076646897e-2 -1.062061181086e-1 -1.986790268003e-2 -7.997760924256e-2 3.172907328311e-3 -5.212309590697e-2 -1.294988516024e-1 9.711218617835e-2 -1.574069518060e-2 8.976871958568e-2 1.677195962631e-1 -1.690696173038e-1 -2.102216665158e-1 2.517936582163e-3 -4.854617847442e-3 -1.582312539397e-2 -1.309367113916e-2 1.799644931018e-1 
9.190106359112e-2 -3.184246671580e-1 -2.578131928851e-1 9.195006922123e-1 -1.180300605744e-1 -1.006264568054e-1 -1.399918702080e-1 3.825427290867e-1 1.818901713270e-1 -8.658249684306e-2 -1.686983176034e-1 1.070970864031e-1 1.888243025569e-1 9.271313118988e-2 9.615246349201e-2 2.456829893531e-2 7.770337521928e-2 -1.059876647662e-1 -7.132033631747e-2 -4.952932496624e-1 2.276309977697e-1 -3.041012548326e-2 1.179162258104e-1 -3.241660750838e-2 -1.031711965331e-2 -8.278062296789e-2 2.150552824820e-1 1.098335331704e-1 -1.267303632406e-1 4.595583249586e-2 3.887113501716e-1 -2.439789884340e-1 -1.956005446207e-1 -6.039099447758e-1 -6.823278158896e-1 1.795048631948e-1 1.889195265729e-1 6.598748932200e-1 -5.118114274700e-1 1.316837707427e-1 -6.557135304617e-1 3.108796745647e-1 -2.007960198908e-1 3.418511609560e-2 -1.921368283574e-1 -1.097329372185e-1 -2.771216074711e-1 4.369362381322e-1 1.425886945756e-2 6.712449884900e-1 2.939160114174e-1 7.141763918450e-2 5.285874802714e-1 -4.055012537806e-1 -1.155513940150e-1 
-5.092959758067e-1 8.695889414536e-2 -3.308474957113e-1 -1.306924862753e-1 2.678072735261e-1 2.681690928703e-1 -1.926392291800e-2 9.704190317106e-2 -9.144219478487e-2 -6.473995891179e-1 1.142030897794e-1 -6.164821132477e-3 -4.041382822062e-1 1.120888446796e-1 -6.979633878315e-2 -1.277840129954e-1 -2.121242678877e-3 4.566584959198e-2 6.167991953547e-3 8.257695513440e-2 1.247539745204e-1 1.372925187482e-1 -9.810024180148e-2 1.270176149071e-1 -1.658658194952e-1 -3.581987804136e-1 5.540282702736e-1 2.922865909900e-1 1.018744934349e-1 1.764419653935e-1 1.173487991478e-1 5.053193356906e-2 1.379804084252e-1 -3.326131887722e-1 2.347646146327e-1 -1.288052852640e-1 1.690754704698e-1 -1.476471379509e-1 -3.859098139302e-1 5.360477117543e-3 -8.997108229964e-2 2.318081753748e-1 -5.796619458134e-1 1.067752138753e-1 -3.937025137182e-2 1.498048758468e-1 2.066249425147e-1 -1.444513339860e-1 1.505148494506e-1 1.792071719325e-2 3.651835616282e-2 -1.007124583516e-1 -1.272418114473e-1 3.922781749102e-2 2.471476396870e-1 
-4.053102064286e-1 2.339851011438e-1 -1.384871211627e-1 4.093344874474e-2 3.011501858131e-2 1.471005295731e-1 -1.796714121760e-2 1.993674519592e-1 1.535594187298e-1 -4.400374031225e-1 9.170401957683e-2 -8.411188993886e-2 -1.448522833295e-1 2.529601894267e-1 -3.985996654897e-2 -1.134273180817e-1 8.107359268007e-2 -5.616835264217e-2 -2.590325290378e-1 -7.367399145466e-2 -2.124898566982e-1 1.857957153390e-1 1.165115666588e-1 -7.222189027264e-2 -9.713205718985e-2 -4.903958899850e-2 -1.325508437075e-1 -2.329105157502e-1 3.122197842465e-2 -4.857692960298e-1 3.312148723161e-1 4.288869240875e-1 2.369988439461e-1 -3.340412717185e-1 1.162586746835e-1 -1.947419890867e-1 2.491989400075e-1 -3.190615723358e-2 4.916171821660e-1 2.405420987448e-1 -8.828208793444e-2 2.752131904795e-1 1.091418055185e-3 4.126646433114e-1 -1.254771488579e-1 -5.257655000821e-2 5.459410293725e-1 1.071634563688e-1 3.362720664470e-1 -5.190789002477e-1 -2.216941241611e-1 1.911776539652e-1 7.063234945983e-1 3.457895528719e-1 -2.820964208934e-1 
-1.182484475795e-1 -6.192319865374e-2 -7.523475862974e-2 4.075231862338e-2 -5.303940722864e-1 -2.822369462462e-2 -1.243984853851e-1 2.694926773825e-1 2.193722840140e-1 -1.293413924740e-1 -3.091536934933e-1 1.340744374489e-1 1.006713683329e-2 9.652350437669e-1 1.720462529744e-1 -8.127966143237e-1 -3.503628271815e-1 -1.178340138194e-1 1.131630805290e0 -2.870066813119e-1 1.543305453562e-1 -3.948567629105e-1 -2.439995955163e-1 -2.858091792886e-1 3.656219114508e-2 9.692831850421e-1 3.252803979631e-2 4.932688470799e-1 3.963272588954e-1 3.740976446280e-1 1.182666403784e-2 -4.029021443507e-1 1.260185550360e-1 -2.574816478312e-1 -1.259554022049e-1 -1.949399023904e-2 5.533330616134e-2 -5.963301793620e-3 -1.492976328378e-1 1.021781616497e0 1.299899377268e0 -7.100003024138e-1 5.115675430269e-1 1.007621866363e-1 1.980360705558e-1 5.846417961584e-3 1.235002078903e-2 -3.797479763451e-2 -1.172907255335e-1 -3.723465435176e-1 -3.066623384738e-1 2.009246020897e-1 3.666065508710e-1 -3.543081800530e-1 -1.579689911149e-1 
-3.456514992572e-2 1.216412464269e-1 -7.636965906043e-2 2.982474738451e-1 -4.527373290614e-2 -2.455535517790e-4 -4.730079971213e-1 1.963269776495e-1 2.555746954032e-1 7.863772779894e-2 -5.664547117231e-1 -2.284787213266e-1 -1.134687429573e-2 -5.235366294934e-1 2.765495244502e-2 1.916602321829e-2 -4.244036815004e-1 1.085343807414e-1 2.722587933492e-2 1.600894455215e-2 -2.859517607729e-1 7.269629851676e-1 2.166685059948e-2 2.709353405409e-1 1.692787683760e-1 8.233939398118e-2 -5.859054026308e-2 -3.387614208258e-1 2.679538053388e-1 -9.033921949727e-2 -5.833283982758e-2 1.199639675044e-1 -2.028863258968e-2 3.474898281335e-1 -1.222957713829e-1 -1.595144092821e-1 3.502891083863e-1 -7.966002799258e-2 -2.492549673209e-1 6.871972630478e-2 -2.519060645062e-2 -4.633899454443e-1 -1.785408044201e-1 1.490071445673e-1 -6.649851280289e-2 -2.757944040465e-2 -1.061313829060e-1 -4.224851860493e-2 -1.433511756804e-1 -4.262695871631e-2 4.474829914655e-3 4.462852467185e-1 1.627628348647e-1 1.453817118354e-1 -2.842611734892e-1 
-2.174858997593e-1 7.550311633271e-2 6.556660389255e-2 -1.059044025511e-1 -2.114993489992e-1 8.555113593385e-3 -1.374457026223e-1 -1.960050616869e-1 -5.955070312901e-1 -3.376049860351e-1 6.721613498637e-2 -1.199875465589e-1 -1.881876988075e-1 -9.947873175987e-3 2.590704646685e-1 1.946260566200e-1 -8.584504011855e-1 7.779845581162e-2 -3.766797936247e-1 -1.385286594614e-1 2.807487328581e-1 -8.619269390372e-2 -6.375478320387e-1 -4.190267157785e-2 3.717555664847e-1 2.810812605840e-1 -3.294344372283e-1 -3.971510727834e-2 2.518624928895e-1 1.452177945320e-1 -1.660185812189e-1 1.127636607602e-2 -1.988168838991e-1 -2.490027138366e-2 2.099546129220e-1 1.867670369509e-1 -1.362725583040e-1 2.922951481590e-1 -1.493130252478e-1 1.507410352959e-1 2.213554334313e-1 2.971169565446e-1 1.310634819931e-1 -8.232362813386e-2 -1.931669664843e-1 -7.231634123466e-2 -1.544513194939e-1 -2.142682702768e-2 -4.726910265036e-3 1.824138847438e-1 -3.245852670880e-1 2.647592484738e-1 2.817168561934e-1 -3.788989432566e-1 3.939340822114e-2 
1.704340933467e-1 -5.740515084097e-1 -8.498776378188e-1 -9.746215788740e-1 2.360545357741e-1 -1.175219579264e-1 4.225892235267e-1 3.987310207177e-2 -1.259780149843e-1 1.538501938091e0 -3.012576689046e-2 -7.802813619860e-1 -1.007879889143e0 3.796814841787e-1 5.715246504518e-1 -8.478317509946e-1 -1.584857730270e-1 1.764885244182e-1 -3.644428895948e-1 5.021117303580e-1 6.044894314004e-2 -8.968963455400e-2 2.274019209874e-1 1.718306560108e-2 -2.017464442430e-1 2.337083310376e-1 4.217030681480e-1 1.703455220279e-1 2.972002294546e-1 7.816924542951e-2 -7.019509665566e-1 9.470971227428e-2 8.923312536450e-1 -1.537983444896e0 -1.340075001592e-2 3.933052563704e-1 6.445332445711e-1 -1.215253251745e-2 -2.140744827424e-1 7.233300687302e-2 1.625617166511e-1 7.520145660585e-2 3.123005096248e-1 2.028485589455e-1 8.763583355192e-2 3.133257000844e-1 -2.269231811216e-1 3.794542576381e-1 2.974238612377e-1 -3.650192404215e-1 7.614442140458e-2 -1.290751119321e-1 -3.259025683906e-1 -4.593143212646e-1 -6.098980561798e-1 
4.256353158772e-1 2.590302255449e-1 2.016698990269e-2 -1.458465181052e-1 5.021043920073e-1 1.100141673427e-1 3.157942113074e-1 5.099703136440e-2 2.852561231631e-1 -2.871515447861e-1 6.825057975032e-2 1.044474304208e-1 -2.303559375210e-1 3.045679775772e-1 2.185442805760e-2 8.952349128680e-2 -2.642238325986e-1 6.305597412792e-2 -2.406127327907e-1 -1.417210306473e-1 -8.350420401907e-3 3.757820148136e-1 5.899339877525e-2 -5.046711170849e-1 6.157822614349e-4 2.212334267657e-1 2.276807799734e-1 -1.346374514093e-1 -4.159104244598e-1 4.798852569775e-1 -4.591993832390e-1 5.314598652983e-2 1.980826784118e-2 -1.181154497583e0 4.059317202255e-1 9.857006833219e-1 2.630638815784e0 -7.441778969088e-1 -7.809180954238e-1 2.311609122874e-1 -6.408400644526e-1 3.898214638357e-1 9.521357054167e-2 4.137112129861e-1 2.413252434015e-1 2.098761489302e-1 -7.069451175583e-2 -5.893210510548e-1 1.419631847734e-1 1.344124878853e-1 1.645901630278e-1 -1.156875872273e-2 -1.336026287621e-1 -2.053009573820e-1 -3.048353759197e-1 
-1.150462365578e-1 2.831301002061e-3 1.596342442784e0 8.882887219715e-1 -1.014683911529e0 5.971301329571e-1 -2.819227145219e-1 8.833154931838e-3 -2.366579514359e-1 -2.388856006550e-1 1.736618832700e-1 -2.526090652900e-1 -1.830690463122e-1 6.382990805869e-2 1.674312929732e-1 -1.608636066292e-1 3.101251969571e-2 -1.743307463011e-2 -8.685093043140e-2 1.363907900877e0 2.047614843034e-1 2.690444036485e-1 4.079157918559e-1 2.093407444156e-1 1.698668057061e-1 -1.402671903336e-1 -3.095251851174e-3 -2.820903551106e-2 2.952685750608e-1 4.019810233414e-2 -1.691890361531e-3 -6.117658166386e-2 8.009928358125e-2 -1.086397106092e-1 -7.805608387431e-2 1.388132995496e-1 -5.601028173836e-1 2.201327580737e-1 -1.913595024135e-1 1.065227560586e-1 1.046965925801e-1 -1.919987551872e-1 -8.452725147603e-2 7.397735032707e-2 7.498021312883e-2 -3.065964840687e-1 1.904584911136e-1 -1.287075395282e-1 -5.004377921858e-1 3.385439093426e-2 1.789510154378e-1 4.706709296275e-1 5.497290456577e-1 -1.369694448023e0 4.407892252820e-1 
-7.214864669115e-1 -1.339624974242e0 -8.676927553012e-1 -7.650820677386e-1 -1.512985279141e-2 -7.502054347480e-1 8.693282165953e-1 5.923624382423e-1 3.427649950832e0 1.246090095509e0 -1.362547702628e0 -2.896823026644e0 2.087980495963e0 4.239031061262e-1 8.625421023119e-2 -4.886200468650e-2 -4.826146481684e-1 6.022400405808e-1 -1.078195999778e0 2.084241803302e-1 3.677794608783e-1 -6.537849672788e-1 -9.145331034592e-1 -3.478450723907e-1 -1.148556703246e0 2.263827134268e-1 -3.757602376365e-3 -7.242553079301e-1 -1.212614746174e-1 -2.602177468299e-1 -4.625830637587e-1 -8.984151129154e-2 -1.506296727891e-1 1.677102681899e-1 -1.424334753940e-1 1.626891916512e-1 5.924894823616e-2 7.204923570867e-1 3.664641083618e-1 2.538462775453e-1 3.157798268840e-1 -1.083253203233e0 -1.452922736033e0 -2.782117144916e-1 4.864609000479e-1 -1.051262746760e0 -1.001193206479e-1 -1.219725259170e-1 -9.631800799113e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.704448617198e-2 -1.685030201365e-1 -5.914552614913e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.427649950832e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.479596443207e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.427649950832e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019615583613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858948717049e-1 5.121885651553e-1 4.634950068777e-1 7.630377036323e-1 4.497349144307e-1 5.086680167305e-1 1.802865859667e-1 4.914249364637e-1 4.995520758934e-2 3.471477104240e-2 3.723149482109e-3 3.086139480268e-2 4.563045973454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014972395832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925164546039e-1 5.095143737143e-1 4.645735833005e-1 7.620442177374e-1 4.533771261622e-1 4.737169730228e-1 1.818952783200e-1 5.154433366599e-1 4.495995192526e-2 2.636634847392e-2 4.355389230668e-3 3.620477969061e-2 5.000458299082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978750256239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870643206600e-1 5.911292319083e-1 3.812200988405e-1 5.908143811409e-1 3.823216366710e-1 5.501591231167e-1 2.873440325968e-1 5.242727764039e-1 5.041122778535e-2 6.099442332362e-2 5.900592534193e-2 5.881715717090e-2 5.519592127913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026925201560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093441137003e-1 5.042662781904e-1 4.612455783696e-1 7.607080414586e-1 4.742217506362e-1 5.110792222637e-1 1.775264097941e-1 4.709651159867e-1 4.948607359274e-2 3.153749955021e-2 7.264441624143e-3 2.386418773213e-2 4.541648866077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008704382228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839060704825e-1 5.152338813231e-1 4.523011828538e-1 7.470716573485e-1 4.457384930845e-1 5.153397217971e-1 1.865020288592e-1 4.981944836497e-1 4.901433312579e-2 3.428514228709e-2 4.462863374058e-3 2.958771705398e-2 4.706680698849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977861574966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032665087367e-1 5.797282568503e-1 3.900559544402e-1 6.073824137998e-1 3.899959687860e-1 4.957712214732e-1 2.772044161483e-1 5.629096868731e-1 5.532422848369e-2 5.518796123783e-2 5.306037168490e-2 5.809432650304e-2 4.988025994938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013137263106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945128871805e-1 5.834147338829e-1 3.836484163788e-1 5.961452805114e-1 3.782189861976e-1 5.106190223189e-1 2.963507441029e-1 5.673543950720e-1 5.558217379619e-2 5.492044369377e-2 7.043495789574e-2 7.176111514001e-2 5.017410693513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023644080175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869194914377e-1 5.137808310868e-1 4.680239627829e-1 7.752778456872e-1 4.673789554257e-1 4.925952398601e-1 1.789773594714e-1 4.805952350705e-1 4.736882881169e-2 3.144664547373e-2 5.193934979358e-3 2.836096398733e-2 4.772478610067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991157448825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718747327405e-1 5.216035469851e-1 4.510186864763e-1 7.532881230945e-1 4.297721705762e-1 5.061899855019e-1 1.794191591159e-1 5.129487295452e-1 4.844251582216e-2 3.309286505792e-2 2.549822229110e-3 3.447338108990e-2 4.648373059048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995900453046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729999309949e-1 5.218519634415e-1 4.402745273325e-1 7.507972378438e-1 4.519963168738e-1 5.041111695581e-1 1.813630368454e-1 5.058303650111e-1 4.651216805806e-2 3.353972698184e-2 2.902770024806e-3 3.515289737514e-2 4.856834270549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000585753242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889704276423e-1 5.164397074407e-1 4.360183271668e-1 7.312297603599e-1 4.762637176317e-1 5.147706300745e-1 1.842402149556e-1 4.859464718619e-1 4.644538552893e-2 3.528795372037e-2 6.274245441151e-3 2.921055440427e-2 4.948835701370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975548042846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877669310867e-1 5.883451837393e-1 3.862237421891e-1 5.746280776561e-1 3.915064237395e-1 5.528991207692e-1 2.908843579621e-1 5.269909894787e-1 4.968035072323e-2 5.944318765284e-2 6.263823372095e-2 5.183726572934e-2 5.270417839888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010806690139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145471291387e-1 5.123111102169e-1 4.582514770724e-1 7.408296066006e-1 4.788291847147e-1 5.005528435497e-1 1.588249829485e-1 4.882044589027e-1 4.607986153143e-2 3.217667523258e-2 5.499149498314e-3 2.696075832391e-2 4.773945240857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018871789750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946570781451e-1 5.087129577303e-1 4.584693234621e-1 7.613508850703e-1 4.539932597324e-1 4.799423430869e-1 1.854314139803e-1 5.147736159466e-1 4.490233647135e-2 2.525553895355e-2 4.685756758740e-3 3.523022082675e-2 5.146705958576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978343276261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860912420215e-1 5.933550868876e-1 3.779840855280e-1 5.858505176984e-1 3.753266468379e-1 5.553203149168e-1 2.923876442725e-1 5.248516030497e-1 5.148752540587e-2 6.217812317747e-2 5.903245824259e-2 5.953464922794e-2 5.494337899468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025620073363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008329092651e-1 5.032125663861e-1 4.373008881515e-1 7.544848662910e-1 4.716885571862e-1 5.111625764810e-1 1.953126754399e-1 4.867696236390e-1 4.842777761210e-2 3.462364672967e-2 6.154510121114e-3 2.619706348587e-2 4.945241257467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001743792999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976535038892e-1 5.235696751637e-1 4.499621613033e-1 7.226499960916e-1 4.924262754579e-1 5.061274117829e-1 1.701574762885e-1 4.809599707555e-1 4.475206429554e-2 3.169355086940e-2 8.759183505406e-3 2.519706887652e-2 4.783545471952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019310350984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.564730469395e-1 6.047403424069e-1 3.754689451742e-1 5.698560544394e-1 3.619403005738e-1 5.151994454139e-1 3.434461904081e-1 5.376538379458e-1 5.135337913379e-2 8.588604782381e-2 8.362008819995e-2 8.979847949865e-2 4.387419302612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978876213515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882982810863e-1 5.418820053263e-1 5.100712141775e-1 6.624513706903e-1 4.470244660099e-1 4.681835411656e-1 1.790781952934e-1 5.143516851327e-1 4.767632354924e-2 2.259296229600e-2 1.472060934006e-2 3.801764993889e-2 4.452790950872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999824145202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804099404900e-1 5.161397354730e-1 4.438327439236e-1 7.541778258656e-1 4.468776620104e-1 5.061843347034e-1 1.848195550627e-1 5.027333238228e-1 4.863797293401e-2 3.281870855528e-2 3.647814718986e-3 3.143372415885e-2 4.811080348299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991618967851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736146141093e-1 5.213586778004e-1 4.442815214101e-1 7.467555071379e-1 4.380642136309e-1 5.099944035829e-1 1.789458132318e-1 5.121531287244e-1 4.794487220502e-2 3.212776266029e-2 2.302203588608e-3 3.678908274641e-2 4.728716702276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003462185902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850905023292e-1 5.134486466121e-1 4.434798113261e-1 7.576966624747e-1 4.549387354734e-1 4.948213185847e-1 1.839067823142e-1 5.045509550060e-1 4.503632852420e-2 3.165412930337e-2 3.253747604766e-3 3.503147786716e-2 5.055308848192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988066059112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833695139428e-1 5.190394787404e-1 4.476240024787e-1 7.410140991284e-1 4.495558626836e-1 4.992826306296e-1 1.757937945627e-1 5.071245591491e-1 4.534987529463e-2 3.399942651156e-2 2.544510439998e-3 3.466909600003e-2 4.869920955091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014702484970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000946740415e-1 5.075098941446e-1 4.453730878784e-1 7.642193715439e-1 4.761041213487e-1 5.046731510008e-1 1.763602678777e-1 4.816781331730e-1 4.658268388584e-2 3.209648483533e-2 5.764339266811e-3 2.631432851036e-2 4.793194746310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015723959268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940640049868e-1 5.088549030853e-1 4.417948022211e-1 7.531825137230e-1 4.667251210291e-1 5.096255758301e-1 1.855377881161e-1 4.920713954499e-1 4.839371481521e-2 3.498822433456e-2 4.897016147768e-3 2.813694173338e-2 4.745195779534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022774767000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916415415549e-1 5.104636239449e-1 4.642287126015e-1 7.698674926089e-1 4.476264680436e-1 4.779397963551e-1 1.797713499055e-1 5.197256846447e-1 4.614365654896e-2 2.500046531261e-2 4.262186533598e-3 3.626687012065e-2 4.983691882500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997874894257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.821722064913e-1 5.939244980096e-1 3.811730582655e-1 5.784350027781e-1 3.953875305856e-1 5.501988484214e-1 2.987852480080e-1 5.194103118928e-1 5.058243396772e-2 6.584303811649e-2 6.649360823171e-2 6.077433101430e-2 5.469477847397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.949884530561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968671938053e-1 5.901013472852e-1 3.895667189745e-1 5.742609981273e-1 3.971247920865e-1 5.497952860820e-1 2.644714181034e-1 5.280211241925e-1 4.941373554032e-2 5.302543505704e-2 5.400863293044e-2 5.206485170778e-2 5.116299666881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990684475609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932617754796e-1 5.809210495874e-1 3.734542237445e-1 6.053932194083e-1 3.914250839622e-1 5.531246448041e-1 2.931949026687e-1 5.138673881109e-1 5.126842600068e-2 6.446064394489e-2 6.043368973015e-2 5.406833607921e-2 5.581109208871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991854279135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993141373258e-1 5.810069834656e-1 3.920151182547e-1 5.869434123598e-1 3.853747850690e-1 5.438968874665e-1 3.018731622233e-1 5.119438787603e-1 5.315955411390e-2 6.111239322383e-2 6.484661643742e-2 5.835754199978e-2 5.200980843542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037955391311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996211593923e-1 5.086950313891e-1 4.810855713191e-1 7.701541920008e-1 4.742412743317e-1 4.704486617606e-1 1.778707603610e-1 4.930308217298e-1 4.689351969326e-2 2.619500872030e-2 8.737849942579e-3 3.194355803786e-2 4.903798263271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996863779460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698694770304e-1 5.207916020648e-1 4.408853144027e-1 7.468756104439e-1 4.482445146848e-1 5.028109132345e-1 1.891998282472e-1 5.083792881703e-1 4.713106158249e-2 3.459793270015e-2 2.167787321967e-3 3.787695885175e-2 4.803349072471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996587597155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749654370549e-1 5.196597518216e-1 4.504304026997e-1 7.496391855636e-1 4.306468841874e-1 5.076569859004e-1 1.812244752157e-1 5.142579561977e-1 4.833204199819e-2 3.497897248843e-2 2.172486076630e-3 3.545335367704e-2 4.716966427400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011941934018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933037215289e-1 5.116184224873e-1 4.457123465681e-1 7.462103844323e-1 4.778815247972e-1 5.107557624504e-1 1.885806336949e-1 4.746572883042e-1 4.924300694347e-2 3.482157429295e-2 6.506653851539e-3 2.765803386308e-2 4.499258080363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012783680335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923161829858e-1 5.102801421652e-1 4.519727491743e-1 7.651622888297e-1 4.660594196195e-1 5.060753416027e-1 1.828962275212e-1 4.759384140856e-1 4.931499405745e-2 3.341425840557e-2 5.716310717473e-3 2.828209371557e-2 4.535525745438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970076805468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871605796685e-1 5.931054483505e-1 3.752590482559e-1 5.806121945157e-1 3.867897965576e-1 5.559039894894e-1 2.811013810830e-1 5.326794583655e-1 5.021994025778e-2 5.906644997992e-2 6.385034211118e-2 5.223247744246e-2 5.209569939093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002307709585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773992087557e-1 5.167049822884e-1 4.532670914603e-1 7.571052555669e-1 4.429116640240e-1 5.088970138838e-1 1.831123281746e-1 4.966809805529e-1 5.002879620113e-2 3.703614237093e-2 2.346890607039e-3 3.203626364696e-2 4.478109205262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002448678570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810162303720e-1 5.153537849121e-1 4.468077685588e-1 7.650456056997e-1 4.493045230492e-1 5.002374135835e-1 1.760159050996e-1 5.046310909706e-1 4.702641144637e-2 3.262269887196e-2 2.541437117617e-3 3.455923300468e-2 4.728657588346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993998161977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794149606732e-1 5.193401930405e-1 4.433685608916e-1 7.552610875316e-1 4.484526086709e-1 5.063379216879e-1 1.711713969963e-1 5.046070138646e-1 4.694793085294e-2 3.503379082474e-2 1.722497182856e-3 3.426336144535e-2 4.807683831483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001979325439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799537270170e-1 5.170146661933e-1 4.456132600540e-1 7.628615810972e-1 4.411270035537e-1 5.071264861677e-1 1.756050082092e-1 5.082348408316e-1 4.811840972943e-2 3.517116886329e-2 1.951210929171e-3 3.212747243421e-2 4.707449035965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993570673273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810275145328e-1 5.190625413963e-1 4.452380173114e-1 7.499543012809e-1 4.438497673760e-1 5.070909454774e-1 1.707465736687e-1 5.089366946648e-1 4.754765038172e-2 3.705344921140e-2 1.794952904668e-3 3.369862484373e-2 4.756964022318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995477554934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834578319283e-1 5.162279304250e-1 4.472249729705e-1 7.627981151990e-1 4.447910940352e-1 5.083055195122e-1 1.676614885352e-1 5.015452104358e-1 4.804236920489e-2 3.448643267243e-2 2.019809781771e-3 3.279142900278e-2 4.612535123121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989652537064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795481188766e-1 5.196671396741e-1 4.332356779141e-1 7.513080851586e-1 4.460805765722e-1 5.190562367641e-1 1.697382029681e-1 5.051905501461e-1 4.882784743075e-2 3.619846125158e-2 1.631892900729e-3 3.269240119434e-2 4.647734621281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991470072376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811034699874e-1 5.184712780195e-1 4.466246657183e-1 7.297483571183e-1 4.418035133862e-1 5.137468699250e-1 1.900017014163e-1 5.019470894530e-1 5.031479722499e-2 3.692025902296e-2 2.833645987658e-3 3.240778940586e-2 4.554663571075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006790219026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944785742165e-1 5.102702766641e-1 4.661861175163e-1 7.496820412866e-1 4.374330103886e-1 4.791412531199e-1 1.829343332611e-1 5.239221867977e-1 4.640582988607e-2 2.642879852901e-2 5.566568443940e-3 3.563988844583e-2 4.870134047089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999873274229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736339693150e-1 5.191758903406e-1 4.397838391569e-1 7.609450074762e-1 4.453601582663e-1 5.084081517371e-1 1.792576711259e-1 5.079284688857e-1 4.717863903929e-2 3.390296122945e-2 1.836406592965e-3 3.453627727827e-2 4.792583378568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995330662996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754822735434e-1 5.203273260065e-1 4.430546767392e-1 7.524355381972e-1 4.440677430007e-1 5.054389615307e-1 1.812191436609e-1 5.092856829266e-1 4.732461817608e-2 3.365414601010e-2 2.538874248013e-3 3.256110268442e-2 4.794057627248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015312947923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906403843539e-1 5.105520410840e-1 4.874977215822e-1 7.517725881178e-1 4.497029190013e-1 4.596932022005e-1 1.874936486095e-1 5.163745064719e-1 4.556259001467e-2 2.547390551446e-2 6.402963884984e-3 3.549574329028e-2 4.865073379733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990941707454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721146909772e-1 5.215881298880e-1 4.400985469088e-1 7.483908331480e-1 4.390331539669e-1 5.136181215443e-1 1.798188207077e-1 5.099752306208e-1 4.813279875633e-2 3.585334745974e-2 2.642625652130e-3 3.273916611832e-2 4.693624170549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993463761852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778720298103e-1 5.196821780791e-1 4.451809277587e-1 7.509442479748e-1 4.399342954056e-1 5.050190145563e-1 1.774528483482e-1 5.134487012314e-1 4.734236208297e-2 3.246131157564e-2 2.339957877283e-3 3.366998433593e-2 4.811590281613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997224765047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736168955116e-1 5.211811110440e-1 4.495479031100e-1 7.538782522985e-1 4.441034501067e-1 5.018166678903e-1 1.779539310329e-1 5.080550623958e-1 4.795972286385e-2 3.282091347158e-2 2.418724627555e-3 3.628077127213e-2 4.759135942213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019190472584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039973112841e-1 5.039041243066e-1 4.764842817269e-1 7.670828723780e-1 4.469649410638e-1 4.714867991372e-1 1.749603465820e-1 5.137664208899e-1 4.605781500875e-2 2.532765558698e-2 5.594051406127e-3 3.552741409470e-2 4.803643911877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992950828823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816328238724e-1 5.170522146880e-1 4.413147034330e-1 7.561351472833e-1 4.457591539409e-1 5.104593839304e-1 1.743835677135e-1 5.048164855071e-1 4.728791032260e-2 3.379564637318e-2 1.944078333252e-3 3.129909847079e-2 4.707061495489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991064284938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766451546697e-1 5.187448891081e-1 4.342972900211e-1 7.548533415985e-1 4.389634077503e-1 5.134906269370e-1 1.790009346907e-1 5.130291796172e-1 4.756222747963e-2 3.258581697112e-2 2.074022207116e-3 3.237577277620e-2 4.744162111163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002597251008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771524833103e-1 5.190947594193e-1 4.502420524650e-1 7.513462607012e-1 4.418048287975e-1 5.072298307237e-1 1.756805404294e-1 5.107614984366e-1 4.835311698548e-2 3.419394444472e-2 1.774811401399e-3 3.727033661778e-2 4.769278727561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019597449285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012495311366e-1 5.052445437699e-1 4.672207283095e-1 7.618769948945e-1 4.516634035076e-1 4.784398069631e-1 1.803286556472e-1 5.133356701051e-1 4.594155914180e-2 2.584236594135e-2 5.074407985145e-3 3.497894745031e-2 4.840083443288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994783581307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832622429708e-1 5.167081620513e-1 4.516725556707e-1 7.565736275883e-1 4.441478010790e-1 5.009271121557e-1 1.725575317802e-1 5.048527176056e-1 4.795464563192e-2 3.439839701619e-2 2.522377983614e-3 3.242954896232e-2 4.677686081188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992762866180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779241544317e-1 5.187026426696e-1 4.383387446299e-1 7.549377131184e-1 4.404131048627e-1 5.099970555669e-1 1.746387640972e-1 5.145216565935e-1 4.708103818070e-2 3.284693427930e-2 1.681282304105e-3 3.357289398427e-2 4.810688146126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993119363425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771419756437e-1 5.191573623933e-1 4.490025115891e-1 7.527810617944e-1 4.395896446779e-1 5.010951899651e-1 1.780575360749e-1 5.116151355914e-1 4.745329792948e-2 3.344123755454e-2 2.612702737291e-3 3.390124753151e-2 4.727045994192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999215627202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737248488631e-1 5.194813841067e-1 4.524138500564e-1 7.534385565517e-1 4.423709530240e-1 5.056804484481e-1 1.845490719141e-1 5.011900565487e-1 4.935599818902e-2 3.573716137549e-2 2.537437682676e-3 3.296430137663e-2 4.577155906484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008186395968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878137477695e-1 5.123958996329e-1 4.520273713937e-1 7.630910257350e-1 4.419404143342e-1 4.879774514327e-1 1.803501767787e-1 5.189869285925e-1 4.681378227465e-2 2.867743630336e-2 4.862869429059e-3 3.431851683675e-2 4.893077545517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996148221976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775861935723e-1 5.192938524826e-1 4.460483761954e-1 7.519135061987e-1 4.470997379565e-1 5.084257184358e-1 1.764952729028e-1 5.043387774815e-1 4.818527845266e-2 3.326787577392e-2 2.346188156088e-3 3.465734708158e-2 4.649009728601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991766182280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808604951354e-1 5.184310178120e-1 4.467860755597e-1 7.563611373312e-1 4.422338500154e-1 5.092147346818e-1 1.701185823872e-1 5.047516438124e-1 4.827996492789e-2 3.389565687983e-2 1.754790118309e-3 3.262746959514e-2 4.645076402398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001185943370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747091623814e-1 5.197763483082e-1 4.400017932398e-1 7.551445729343e-1 4.371780313863e-1 5.072390437741e-1 1.824681841218e-1 5.157181866749e-1 4.710987291600e-2 3.700971769615e-2 1.729969905435e-3 3.452717671126e-2 4.857388332053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995740735227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764507235646e-1 5.193449180117e-1 4.460591232471e-1 7.515418397465e-1 4.414941523360e-1 5.007951537205e-1 1.784806133887e-1 5.137203026682e-1 4.653390256190e-2 3.384550118705e-2 2.341751320941e-3 3.701967921580e-2 4.811307425757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911371927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698339111240e-1 5.221666038970e-1 4.449440403142e-1 7.488833584502e-1 4.313314143537e-1 5.099228359967e-1 1.836217492693e-1 5.158270840202e-1 4.795043378860e-2 3.458535231974e-2 2.080395522833e-3 3.641793525354e-2 4.734625761661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011111881808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900141602893e-1 5.105052704669e-1 4.293363216555e-1 7.528465437030e-1 4.732508099223e-1 5.218479133520e-1 1.913493465368e-1 4.795038897510e-1 4.834873738363e-2 3.495005314321e-2 5.331691792626e-3 2.700112583789e-2 4.682601797421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990504992746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018695358787e-1 5.771473712099e-1 3.978669362453e-1 5.902224430985e-1 4.004796322026e-1 5.398474285030e-1 2.974232621801e-1 5.044406619084e-1 5.091391212328e-2 5.880603647860e-2 6.366292409644e-2 5.494189836271e-2 5.288295045826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009838344608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927285895338e-1 5.112428688520e-1 4.585667642408e-1 7.557583617869e-1 4.383727387401e-1 4.846785829114e-1 1.817630813902e-1 5.214101174351e-1 4.643007437783e-2 2.637146830407e-2 4.646729758805e-3 3.880372873480e-2 4.906523854191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022331510792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914912273686e-1 5.106581523705e-1 4.850456865480e-1 7.735927411256e-1 4.386432239041e-1 4.614666218376e-1 1.767344039446e-1 5.205306553184e-1 4.612936348473e-2 2.575427224488e-2 4.743053493465e-3 3.886294700790e-2 4.867916214325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995509009723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014963272679e-1 5.772116094620e-1 4.004422817063e-1 5.874519311197e-1 4.018558470422e-1 5.345927622124e-1 3.020370018372e-1 5.048228843740e-1 5.103850617850e-2 6.288397253297e-2 6.265338434391e-2 5.439147206620e-2 5.463102957990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017027594803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007929164962e-1 5.059771277154e-1 4.428071320942e-1 7.627217769070e-1 4.799996801940e-1 5.086490281723e-1 1.837935702549e-1 4.732651933850e-1 4.743769332003e-2 3.322889377864e-2 5.778115144499e-3 2.612532923279e-2 4.645113810827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010210198819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933894835211e-1 5.106348680373e-1 4.567840396321e-1 7.532263652133e-1 4.477648313318e-1 5.046935697621e-1 1.842886858509e-1 4.967654281354e-1 4.830643050062e-2 3.255271389683e-2 5.655260644768e-3 2.894144767836e-2 4.720707461499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996034395397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745889206323e-1 5.202059519983e-1 4.354475267255e-1 7.539711428903e-1 4.550151354258e-1 5.097077070878e-1 1.772475693722e-1 5.045566183363e-1 4.656993471649e-2 3.395463310508e-2 2.430410439264e-3 3.324629438234e-2 4.909255028514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991129699272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800694539924e-1 5.185822373844e-1 4.398396391692e-1 7.569687823427e-1 4.576613652531e-1 5.053629705998e-1 1.702985725236e-1 4.988441487444e-1 4.610556574866e-2 3.350706492678e-2 2.446228448745e-3 3.326300176419e-2 4.818066837424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015536111271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005694191111e-1 5.071016359248e-1 4.664046258822e-1 7.630829006639e-1 4.490535979734e-1 5.033092221654e-1 1.763994423071e-1 4.878272718088e-1 4.947097183207e-2 3.340556481663e-2 4.646073966193e-3 2.831178653180e-2 4.595359828785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043726728516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899969731237e-1 5.197607075319e-1 4.766059732917e-1 7.799786231325e-1 5.081833313870e-1 4.948439668666e-1 1.649151129085e-1 4.463302537806e-1 5.044473155492e-2 3.096554586493e-2 1.066177676591e-2 2.458705199950e-2 4.645268030772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006398618535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.768015048562e-1 5.880750560707e-1 3.814194958011e-1 5.535840215606e-1 4.194401755893e-1 5.227602181467e-1 3.204767342733e-1 5.446121622646e-1 5.657534151464e-2 6.045326613820e-2 6.566537577956e-2 6.653005029032e-2 5.000521624949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976136737651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037176436349e-1 5.831424622739e-1 4.028918167819e-1 5.807396151212e-1 3.966122290833e-1 5.096750579123e-1 2.788291297522e-1 5.501118441992e-1 5.370896189644e-2 5.073039814271e-2 5.990628913528e-2 5.910453683112e-2 4.696675288646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020441565717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966710406175e-1 5.075741099924e-1 4.590021844958e-1 7.566795852496e-1 4.620588701412e-1 5.045881118071e-1 1.852054843031e-1 4.834856682369e-1 4.921110287269e-2 3.513023715786e-2 4.947112007434e-3 2.908675597975e-2 4.680130285556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011468596461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962972403721e-1 5.823302396079e-1 3.852487173107e-1 6.023621393672e-1 3.779694212705e-1 5.485386865403e-1 3.010435069358e-1 5.255621530239e-1 5.369599506334e-2 6.278831822662e-2 5.764326754064e-2 6.060700128347e-2 5.738190991832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966969320402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.813523212452e-1 5.995490268321e-1 3.725647705953e-1 5.645382940661e-1 4.051477978561e-1 5.585811689760e-1 2.845350474403e-1 5.208097801322e-1 4.773852069930e-2 6.010708975551e-2 6.752000111220e-2 5.104410950734e-2 5.348139218431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023544354316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900622264093e-1 5.110114334670e-1 4.668612777229e-1 7.709080726669e-1 4.592716834588e-1 4.765218103052e-1 1.780905542709e-1 5.076897707049e-1 4.588168495353e-2 2.617437039342e-2 5.205047096510e-3 3.600699858842e-2 4.985942427835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993252213580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685725587093e-1 5.226775829740e-1 4.447878498026e-1 7.456535235416e-1 4.372031124961e-1 5.079771730710e-1 1.865725209523e-1 5.121908813471e-1 4.803946693636e-2 3.262534488019e-2 2.744238352563e-3 3.694040689748e-2 4.726755361999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007543464170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953016851099e-1 5.820820285951e-1 3.829420540613e-1 5.805305469779e-1 4.124118079105e-1 5.472000561155e-1 3.017460030062e-1 5.105356812379e-1 4.864956972108e-2 6.526730466465e-2 7.094292174164e-2 5.569028885413e-2 5.424351617454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986102700741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042136243552e-1 5.786581242542e-1 3.958535088385e-1 6.040768799697e-1 3.748618456078e-1 5.402418085442e-1 2.894438608277e-1 5.235844427616e-1 5.189374625004e-2 5.868672754688e-2 5.405734510919e-2 5.666444505096e-2 5.386634162477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019963343183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899423921824e-1 5.087983381480e-1 4.784442433915e-1 7.532096874402e-1 4.411097056819e-1 4.668816585825e-1 1.948048105450e-1 5.229345260448e-1 4.623803330220e-2 2.668827513921e-2 7.082342126901e-3 3.552089672209e-2 4.830843387597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993373637031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782801653820e-1 5.189841567965e-1 4.435047690983e-1 7.526826878542e-1 4.390889123999e-1 5.052326602897e-1 1.777961279664e-1 5.131921510835e-1 4.736722914935e-2 3.313745828762e-2 2.715503560396e-3 3.397176165163e-2 4.742005351149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986061440370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882233621715e-1 5.915135012424e-1 3.816813181252e-1 5.915474650388e-1 3.796121785157e-1 5.501854838870e-1 2.863416472980e-1 5.308475423980e-1 4.935619952250e-2 6.139182983609e-2 6.476116203282e-2 5.585597767694e-2 5.474377262540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034520572348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972363472205e-1 5.105484831256e-1 4.526433775510e-1 7.747430490653e-1 5.137149609986e-1 5.098307237089e-1 1.730913242621e-1 4.453491098315e-1 4.904634917761e-2 3.142954037111e-2 8.887788802858e-3 2.185103827617e-2 4.614847995634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993038852149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703851445148e-1 5.219451963611e-1 4.474745470468e-1 7.345666724128e-1 4.389569260507e-1 5.161230975362e-1 1.927843918823e-1 5.024174547796e-1 5.060515421014e-2 3.680315705833e-2 2.861059344608e-3 3.279921341662e-2 4.531683753523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990543833140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676900796413e-1 5.234053480136e-1 4.490664408321e-1 7.490948681169e-1 4.313326040130e-1 5.100307996599e-1 1.807693967583e-1 5.124307127012e-1 4.864523358133e-2 3.572276042848e-2 2.596186247121e-3 3.351902655361e-2 4.624037659275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026040548062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064405752936e-1 5.058854515903e-1 4.554468842262e-1 7.436967612517e-1 4.766946615974e-1 5.146487739382e-1 1.870795891362e-1 4.745847230132e-1 5.016950782927e-2 3.114593929197e-2 9.021573873513e-3 2.544418735680e-2 4.578191966390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980761936687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848680142835e-1 5.900020648459e-1 3.753293620391e-1 5.897189466483e-1 3.834615914770e-1 5.599708345619e-1 2.932838479319e-1 5.168849945716e-1 5.231085018075e-2 6.278035855775e-2 6.017709749550e-2 5.768459126508e-2 5.428938282900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024582806114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909754052832e-1 5.080298409306e-1 4.619462690563e-1 7.670313235834e-1 4.456517144500e-1 4.797336144579e-1 1.901376760794e-1 5.178256289835e-1 4.516832968553e-2 2.640083250973e-2 5.235445493741e-3 3.649762159544e-2 4.994910400574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016747687258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866848424514e-1 5.107777592958e-1 4.553115103443e-1 7.550145545931e-1 4.406787363900e-1 5.099656653120e-1 1.907262101839e-1 5.020390499011e-1 4.905762993834e-2 3.576953454913e-2 4.301775311439e-3 3.019620649201e-2 4.622421249568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013292874318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902649247435e-1 5.106027865576e-1 4.629914106255e-1 7.680558391408e-1 4.530849529617e-1 4.962334405072e-1 1.804486345818e-1 4.898128805318e-1 4.794011324977e-2 3.239755237084e-2 5.540921405767e-3 2.931444844030e-2 4.660496920098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995121565309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873623883057e-1 5.885607158964e-1 3.864735067506e-1 5.857972264509e-1 3.817042311353e-1 5.057048048201e-1 2.937048595607e-1 5.748330955825e-1 5.373441438799e-2 4.999784581946e-2 6.786134597978e-2 6.815373587320e-2 5.123339474670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987956926434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983630410118e-1 5.827554531576e-1 3.794813002247e-1 6.056869796451e-1 3.983030546547e-1 4.963530328950e-1 2.872029036277e-1 5.568367225381e-1 5.678663818762e-2 5.675561193631e-2 5.775181431076e-2 6.121067154357e-2 5.046970270083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004680006627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899641087574e-1 5.117431811353e-1 4.548800566075e-1 7.498879283943e-1 4.459395957985e-1 5.079842640525e-1 1.859025032059e-1 4.956693071479e-1 4.811106042738e-2 3.386993256369e-2 4.696443642781e-3 2.958573525547e-2 4.644588963885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005987357978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975705878798e-1 5.114008716408e-1 4.800373152914e-1 7.389151546217e-1 4.444882877944e-1 4.696329298197e-1 1.822612700254e-1 5.194851856394e-1 4.604908867679e-2 2.546380683288e-2 5.699403539387e-3 3.627348770735e-2 4.870996850918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998986066319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770011280663e-1 5.196259146730e-1 4.386485496424e-1 7.581775268979e-1 4.528151093050e-1 5.064012993047e-1 1.781896801708e-1 5.020976947335e-1 4.684702269816e-2 3.342014925588e-2 2.228365422421e-3 3.483220422556e-2 4.870142192318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990788116872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752301236855e-1 5.208435163182e-1 4.435063322520e-1 7.451895370788e-1 4.465950327836e-1 5.027990777717e-1 1.795829648199e-1 5.107704078857e-1 4.599350946527e-2 3.341739732278e-2 2.689450940147e-3 3.564943729064e-2 4.852132925779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010176052749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871033645973e-1 5.091537856760e-1 4.569310366500e-1 7.835434644442e-1 4.471124011667e-1 4.837548000715e-1 1.778976110630e-1 5.054407918626e-1 4.628800120308e-2 2.658410706654e-2 3.506163267901e-3 3.453582317883e-2 4.832470250086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992255141927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802322836034e-1 5.188090947407e-1 4.491718367677e-1 7.518937702144e-1 4.437077072663e-1 5.064037730857e-1 1.755074181557e-1 5.020208330996e-1 4.847700341150e-2 3.394846809923e-2 2.350905920391e-3 3.319702498829e-2 4.653502257384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994007984672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810736303047e-1 5.178227443623e-1 4.491943841660e-1 7.600769348363e-1 4.417787704199e-1 4.984948969882e-1 1.747671235701e-1 5.083098512592e-1 4.756515258942e-2 3.212766618251e-2 2.398963113405e-3 3.294675494000e-2 4.745111193980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987838734674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791777235682e-1 5.200447916466e-1 4.440373528319e-1 7.483683796584e-1 4.396240725246e-1 5.058626632885e-1 1.702210791865e-1 5.152170436023e-1 4.667366426626e-2 3.325876916844e-2 1.756647089215e-3 3.573516181767e-2 4.786138602500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997355703658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782122661075e-1 5.180964792920e-1 4.466576599350e-1 7.599286874616e-1 4.395123578894e-1 5.069531451181e-1 1.745826617951e-1 5.102246226506e-1 4.706465099100e-2 3.374422137723e-2 1.637739008522e-3 3.309327798816e-2 4.764793404375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012954813015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940333606955e-1 5.098742825867e-1 4.617594702726e-1 7.536247141391e-1 4.489191841512e-1 5.061887709680e-1 1.787392481030e-1 4.926341321391e-1 5.017912210597e-2 3.611778720242e-2 4.633567891951e-3 3.006900811861e-2 4.618216464058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993637034082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752567282998e-1 5.200274771548e-1 4.376229327676e-1 7.553763180782e-1 4.519409631811e-1 5.129561054730e-1 1.783348026923e-1 4.974129008112e-1 4.799041447247e-2 3.593841253544e-2 2.198683743592e-3 3.182708074846e-2 4.675421412389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020474509310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972693806641e-1 5.082962122701e-1 4.575734514615e-1 7.543831482025e-1 4.863674395903e-1 5.046341192394e-1 1.838345735127e-1 4.669470055204e-1 4.769790410185e-2 3.219735392457e-2 6.841058957890e-3 2.800704345215e-2 4.642581841282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995824489399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840448517256e-1 5.936218746629e-1 3.942304028124e-1 5.847302806038e-1 3.772481536497e-1 5.252986297573e-1 2.959210483814e-1 5.523639519230e-1 5.671368363689e-2 5.992746974513e-2 6.338820557297e-2 5.993885878234e-2 4.839707814551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017430747710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920791153853e-1 5.122578415312e-1 4.578922797168e-1 7.513267312587e-1 4.565347795597e-1 5.067185250024e-1 1.872387665421e-1 4.885513231923e-1 4.828277526385e-2 3.417406112692e-2 6.223870700850e-3 2.877625644607e-2 4.737442198410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955572667671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933585941511e-1 5.889655541480e-1 4.120359979295e-1 5.606751373554e-1 3.927104192060e-1 5.139807184565e-1 2.776678142290e-1 5.546074036102e-1 5.253469863902e-2 4.828640506237e-2 5.692624054832e-2 5.714747540516e-2 4.667620893009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994020650843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861220417411e-1 5.939208503933e-1 3.914270445165e-1 5.768595490237e-1 3.779218394414e-1 5.233281901589e-1 2.987284568996e-1 5.563144552567e-1 5.641052302792e-2 6.082751748642e-2 6.397567457207e-2 5.868753501770e-2 4.949697330789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031049241050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842115489974e-1 5.141280088646e-1 4.659606185646e-1 7.704246702136e-1 4.939527707350e-1 4.986231119004e-1 1.828292246169e-1 4.598371596402e-1 4.791542494778e-2 3.262933884069e-2 7.411179320961e-3 2.718593070650e-2 4.594025370154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990894017960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762130673504e-1 5.195874711498e-1 4.363493033594e-1 7.528024204922e-1 4.351615268564e-1 5.154671030194e-1 1.767148194433e-1 5.157384503968e-1 4.784610346353e-2 3.295557633104e-2 1.822318353586e-3 3.274775702720e-2 4.748810071695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989646749071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759210360387e-1 5.202030934821e-1 4.308507791070e-1 7.455475045809e-1 4.435443062924e-1 5.146669618870e-1 1.830680531689e-1 5.112016621683e-1 4.641291774233e-2 3.289541159286e-2 2.695703398604e-3 3.401749432616e-2 4.862182528535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989703817957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767861490001e-1 5.217941919698e-1 4.407012428635e-1 7.420666196913e-1 4.427781248903e-1 5.071489575534e-1 1.805737348158e-1 5.121915204130e-1 4.595686746885e-2 3.303792789516e-2 2.386970379747e-3 3.476141127399e-2 4.952009974209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991129445079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736593915520e-1 5.208352507141e-1 4.437465655520e-1 7.490339757620e-1 4.337933387138e-1 5.099724313610e-1 1.819564419615e-1 5.130550181426e-1 4.787354608774e-2 3.334944271952e-2 2.492595469306e-3 3.422793161398e-2 4.713351542996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992971678564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747922357096e-1 5.196768474293e-1 4.396337396915e-1 7.572396342504e-1 4.332388618079e-1 5.087718589039e-1 1.766616783123e-1 5.195172711304e-1 4.689638678264e-2 3.262497498602e-2 1.870642785536e-3 3.377013831993e-2 4.827740845428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996175292377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765769036633e-1 5.190583264999e-1 4.371189266428e-1 7.546845378634e-1 4.431213417080e-1 5.162325661189e-1 1.766167225694e-1 5.099988258101e-1 4.767773190624e-2 3.326955433297e-2 1.676988217148e-3 3.269257713188e-2 4.745028991295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995992351823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785054628336e-1 5.177610491533e-1 4.444119535408e-1 7.581345487188e-1 4.412267573843e-1 5.065703879877e-1 1.796762393439e-1 5.053430768500e-1 4.819906281233e-2 3.325188942937e-2 2.522106577782e-3 3.380813526016e-2 4.658168193093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017129389853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951860779873e-1 5.105070233755e-1 4.892556305747e-1 7.536123535572e-1 4.492207451365e-1 4.603273382033e-1 1.850543834648e-1 5.139675084846e-1 4.537228901639e-2 2.331064569804e-2 6.487601642601e-3 3.660689473154e-2 4.822089798108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003330012842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764066703130e-1 5.188020384635e-1 4.259104633211e-1 7.461216356403e-1 4.362382034831e-1 5.293106593215e-1 1.900616795443e-1 5.101190577657e-1 4.944572813438e-2 3.742675943814e-2 4.494524949902e-3 3.265337129000e-2 4.633922117687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990588779471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792541745950e-1 5.186571584076e-1 4.404530426427e-1 7.399403755387e-1 4.350257901791e-1 5.106213813696e-1 1.845849329957e-1 5.135566738665e-1 4.781324943906e-2 3.496001820504e-2 3.756089061872e-3 3.471950714044e-2 4.724638602934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021186112923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923802331837e-1 5.144260505915e-1 4.457614356027e-1 7.519108377457e-1 4.640781814752e-1 5.090165547501e-1 1.848953897836e-1 4.902545105517e-1 4.834405022188e-2 3.302529639031e-2 7.281703579885e-3 3.259232290294e-2 4.721954614373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917592607034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956611044316e-1 5.944908686281e-1 3.873462036986e-1 5.522604323162e-1 4.243605559809e-1 5.424644293799e-1 2.519966024937e-1 5.287668836344e-1 4.576652459434e-2 5.853898052773e-2 3.853343155720e-2 4.304924497269e-2 5.435734481840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011623782559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.683666513039e-1 5.182085956849e-1 4.454488046256e-1 7.719507454543e-1 4.299387020180e-1 5.090788262990e-1 1.886305665182e-1 5.146558148186e-1 4.816968475690e-2 3.440760961866e-2 2.078660366507e-3 3.291210265717e-2 4.777701843768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968434979726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.588944858399e-1 5.445673493236e-1 4.308515230270e-1 6.815957078841e-1 4.110239128167e-1 5.083558852853e-1 2.040413016970e-1 5.499082233447e-1 4.711892814763e-2 3.246638104217e-2 1.193844124698e-2 3.831313706017e-2 4.935970301048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927223217993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.782776060351e-1 6.129698113429e-1 3.879694200874e-1 5.446348355787e-1 3.875798122737e-1 5.624774535304e-1 2.468289254719e-1 5.563796329240e-1 5.256315000298e-2 4.724957859644e-2 4.577732584290e-2 5.547775221795e-2 4.903791408846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.048310627657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892908556280e-1 5.057348884332e-1 4.868811397125e-1 8.104654587822e-1 4.599286199885e-1 4.590007631788e-1 1.774806983860e-1 4.963061104904e-1 4.676536059237e-2 2.849191744796e-2 8.144829165811e-3 3.050902868693e-2 4.931095716464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013639065761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900517233612e-1 5.096122193613e-1 4.489611555018e-1 7.824762711565e-1 4.515034981786e-1 5.013538338574e-1 1.724265703683e-1 4.921079527804e-1 4.827592409308e-2 3.596161142900e-2 3.292071284446e-3 3.046894783491e-2 4.714728655386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991528979464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795695227624e-1 5.188169894557e-1 4.434242983391e-1 7.502137235942e-1 4.426643115726e-1 5.079104436341e-1 1.722102679319e-1 5.094848388220e-1 4.721032676989e-2 3.334777184783e-2 1.926794753921e-3 3.783130427518e-2 4.691838570549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981906950493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739757084768e-1 5.246728200857e-1 4.481229630045e-1 7.203518457072e-1 4.431951959475e-1 5.059003577080e-1 1.821710082546e-1 5.121622760128e-1 4.772957188879e-2 3.420128198922e-2 2.251396049579e-3 3.991230118193e-2 4.726022418645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001941531846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817451272380e-1 5.136223731859e-1 4.532318634811e-1 7.711026459952e-1 4.371326151224e-1 4.979367090806e-1 1.846204651220e-1 5.019180877313e-1 4.832429720493e-2 3.178052470246e-2 3.198578984824e-3 3.128766541679e-2 4.604057858040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.919762445156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.233306354567e-1 5.795319026361e-1 3.960638563698e-1 5.878167315389e-1 4.329333375603e-1 5.462340844649e-1 2.162049352618e-1 5.263376595330e-1 4.572567485668e-2 4.805666524550e-2 2.841625037275e-2 3.739151426134e-2 5.171919759830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.903725748769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.794418163646e-1 6.073447746739e-1 4.017811950672e-1 5.559845205914e-1 3.934321845674e-1 5.471075032038e-1 2.421305166912e-1 5.421493128019e-1 5.135543167409e-2 4.593635089118e-2 3.903974441177e-2 5.109736682366e-2 4.692503100672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988921483791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754471709591e-1 5.356517916261e-1 4.579443775378e-1 7.035825141546e-1 4.329253762125e-1 4.875834740730e-1 1.895189674987e-1 5.306709495477e-1 4.654298125578e-2 3.105598043275e-2 1.211584872126e-2 3.736757854653e-2 4.851447322573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997929030429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887158386854e-1 5.136033681016e-1 4.357320120591e-1 7.509998236545e-1 4.453044751159e-1 5.137861668361e-1 1.847829533382e-1 4.982937563501e-1 4.832513484755e-2 3.603044237804e-2 5.527761332301e-3 3.077794554406e-2 4.604935218633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994168058937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792563130892e-1 5.163963807975e-1 4.379963760523e-1 7.635290270975e-1 4.405172862731e-1 5.082481450290e-1 1.766144534070e-1 5.100271709142e-1 4.698925365993e-2 3.213559567972e-2 1.886567598338e-3 3.318242763995e-2 4.738906169963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007125807396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843188949581e-1 5.185940386500e-1 4.332456174908e-1 7.339483307469e-1 4.407748661992e-1 5.226633962895e-1 1.929056672051e-1 5.098924325438e-1 4.829240786568e-2 3.118310049196e-2 7.765638524156e-3 3.627365118087e-2 4.726776524948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984663573726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866135793521e-1 5.183960568273e-1 4.437030325786e-1 7.278851757723e-1 4.364486290761e-1 5.113548857113e-1 1.814593050231e-1 5.105282999023e-1 4.809558345000e-2 3.368432020136e-2 4.347923403499e-3 3.534215059469e-2 4.680463183294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991919865739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742965058679e-1 5.211711244144e-1 4.392406863547e-1 7.504888129879e-1 4.403858029035e-1 5.065100919743e-1 1.802692335128e-1 5.148507378419e-1 4.576118278854e-2 3.283905988684e-2 2.514594834004e-3 3.389162876730e-2 4.970040360506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957157793179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842461252408e-1 5.941569929348e-1 4.114048186077e-1 5.665386195738e-1 3.804319971100e-1 5.116789118502e-1 2.761401300141e-1 5.665412224030e-1 5.272083819966e-2 4.919064961585e-2 5.830045305552e-2 5.761321393693e-2 4.819382063700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016183105046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855391444626e-1 5.137483851645e-1 4.551573795664e-1 7.498996592964e-1 4.491203068912e-1 5.117402327233e-1 1.890102881865e-1 4.969326641751e-1 4.792263437635e-2 3.351433174440e-2 6.073658146272e-3 2.974797469846e-2 4.777644561448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996547007009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731403552123e-1 5.202043299653e-1 4.377365238157e-1 7.576408804694e-1 4.406638460674e-1 5.162044959395e-1 1.781440468359e-1 5.083385393732e-1 4.842861590649e-2 3.556215426118e-2 1.675118618161e-3 3.190099307645e-2 4.690710746845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999597567739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800809168108e-1 5.167005822926e-1 4.496126061456e-1 7.601905429322e-1 4.347008838093e-1 5.070643342422e-1 1.758713265624e-1 5.096690885499e-1 4.836138246905e-2 3.578800995118e-2 1.724395767220e-3 3.333150354244e-2 4.650199466463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991251097972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674384306242e-1 5.247119909276e-1 4.328552644870e-1 7.377260244836e-1 4.446669140384e-1 5.214275492556e-1 1.868703359154e-1 5.073488399518e-1 4.885233663202e-2 3.674047888578e-2 2.715127676331e-3 3.310190458543e-2 4.679590050937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017569803877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893893921928e-1 5.095198532971e-1 4.585617870677e-1 7.637162593844e-1 4.446642217470e-1 5.104386224635e-1 1.833021477302e-1 4.926448977173e-1 4.996037927915e-2 3.466588729452e-2 5.446395834611e-3 2.973764617204e-2 4.552231369705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002364361235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831698246464e-1 5.160223994784e-1 4.544378889945e-1 7.620531250126e-1 4.368076247494e-1 5.077822307918e-1 1.713497270871e-1 5.045325927545e-1 4.919500027891e-2 3.655826044715e-2 1.756751797519e-3 3.330901266630e-2 4.538992253047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998184102797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721189192574e-1 5.206767197423e-1 4.398565203053e-1 7.603643197427e-1 4.406402680926e-1 5.102185637888e-1 1.776538139294e-1 5.118873258237e-1 4.745145059352e-2 3.506991424808e-2 1.740345431256e-3 3.275074842452e-2 4.775519341784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018039785718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764375741268e-1 5.176940178683e-1 4.382855231767e-1 7.453215902718e-1 4.799540520910e-1 5.177418589223e-1 1.945939298498e-1 4.813516900054e-1 4.832808737766e-2 3.516080581264e-2 6.537487757888e-3 2.927788153437e-2 4.735528692314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992028490263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737837942575e-1 5.207928529714e-1 4.325707901617e-1 7.485563675899e-1 4.358151137011e-1 5.168861746470e-1 1.824123006212e-1 5.160908761097e-1 4.740191038098e-2 3.266063173937e-2 1.923953524908e-3 3.472418001359e-2 4.840954454467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993700296565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764087131351e-1 5.218210852556e-1 4.430406855373e-1 7.475541520679e-1 4.411304256642e-1 5.072271765065e-1 1.751206946355e-1 5.160465192996e-1 4.682577552193e-2 3.327430691293e-2 2.131579104426e-3 3.479214022578e-2 4.832704269837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999006766558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.680872257714e-1 5.217820718830e-1 4.374857965233e-1 7.495644866712e-1 4.329141329002e-1 5.175970722205e-1 1.882873776167e-1 5.172740086366e-1 4.833699731489e-2 3.387850677705e-2 2.509163515141e-3 3.403777472886e-2 4.725215199919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015301975612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080189445976e-1 5.755640413441e-1 4.046545121812e-1 6.022509872498e-1 3.866831662334e-1 5.335605210531e-1 3.008764502797e-1 5.044445118973e-1 5.279878726349e-2 6.473976817496e-2 6.801120164767e-2 6.031685158587e-2 5.338223210359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958614362099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.153039244298e-1 5.722706213066e-1 3.863668681222e-1 6.082272272775e-1 4.118245227770e-1 5.380899396666e-1 2.749844639173e-1 4.905206482215e-1 4.995700823107e-2 5.799449710509e-2 5.160278208628e-2 4.900207170441e-2 5.246978725319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014144120048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868374587350e-1 5.111125735364e-1 4.522617717740e-1 7.547177955996e-1 4.416948421905e-1 4.882901634193e-1 1.880603699432e-1 5.259675834553e-1 4.638247323063e-2 2.891974501485e-2 4.288081699554e-3 3.586644381286e-2 4.974481763676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994262737354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733035442294e-1 5.199567670888e-1 4.568649268267e-1 7.533596791135e-1 4.323409769302e-1 5.009618154097e-1 1.809751602623e-1 5.111763265202e-1 4.931103949163e-2 3.201095385940e-2 2.813686422530e-3 3.471489422545e-2 4.647296697461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021455963178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895655355783e-1 5.086804266825e-1 4.482125260080e-1 7.851934345651e-1 4.492589532334e-1 4.812620191758e-1 1.782893245518e-1 5.154543879883e-1 4.629053421227e-2 2.815623682381e-2 2.560061957928e-3 3.707844651760e-2 5.145407588335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007378254514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892133174304e-1 5.132640792841e-1 4.286863234272e-1 7.502101875996e-1 4.692892367722e-1 5.253172933908e-1 1.809669901157e-1 4.882895001635e-1 4.888309125496e-2 3.440589709334e-2 3.876167368776e-3 2.794462383133e-2 4.703154678191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994480772947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815674541409e-1 5.171382928999e-1 4.507435614891e-1 7.581546469935e-1 4.396873639596e-1 5.015361479961e-1 1.757488911685e-1 5.063770381040e-1 4.786473192202e-2 3.320349222488e-2 2.447607501662e-3 3.345484514710e-2 4.655669939988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995606876774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763888093089e-1 5.202961664014e-1 4.434923824210e-1 7.495069252710e-1 4.444982878429e-1 5.109278882885e-1 1.775651558330e-1 5.082716902604e-1 4.923687170600e-2 3.319456467320e-2 2.602345494380e-3 3.210829823401e-2 4.751749103919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.951219091423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.119590857357e-1 5.789771354519e-1 4.099491224264e-1 5.837099743074e-1 4.001361305115e-1 5.382523998209e-1 2.700313338963e-1 5.025013397161e-1 4.981901953267e-2 5.076223780913e-2 5.569561684696e-2 5.045007814789e-2 4.897561722052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004146932936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882894422329e-1 5.128667968227e-1 4.297479711753e-1 7.453569220079e-1 4.618286660981e-1 5.228606919232e-1 1.825535569393e-1 4.935422378196e-1 4.875766197397e-2 3.511132339802e-2 4.075441169928e-3 3.134241575262e-2 4.781380562210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990841132093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728453185972e-1 5.216807364943e-1 4.376901553972e-1 7.509232764525e-1 4.439873806207e-1 5.087390883382e-1 1.801700846217e-1 5.112297506876e-1 4.705211687428e-2 3.195994911801e-2 2.290637036000e-3 3.419464057802e-2 4.807799727679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993110398238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725590514328e-1 5.201144773071e-1 4.482220952592e-1 7.515952421837e-1 4.338858129845e-1 5.039677966070e-1 1.853608813300e-1 5.137767259567e-1 4.794717577824e-2 3.197859875845e-2 3.165080736255e-3 3.376554889539e-2 4.677191100835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009598953110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011442940106e-1 5.098250097180e-1 4.522456108173e-1 7.399355824999e-1 4.811435997002e-1 5.022747650322e-1 1.830404516770e-1 4.796812186259e-1 4.654506498882e-2 3.492665102299e-2 5.965357297180e-3 2.607827925688e-2 4.679306846280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018734571872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923301926801e-1 5.820926161563e-1 3.785513833685e-1 6.019594636377e-1 3.951122940247e-1 5.468516784431e-1 3.049262354670e-1 5.087851721173e-1 5.166456168720e-2 6.982654567179e-2 6.681709746246e-2 6.130196544357e-2 5.851536571272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014972069774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937169495029e-1 5.099136188035e-1 4.560768535908e-1 7.539734162482e-1 4.490422333464e-1 4.902154603633e-1 1.819688681074e-1 5.193628660853e-1 4.663394506385e-2 2.530705127610e-2 4.172590980428e-3 3.615526133281e-2 4.843295507296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998241902965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750174105606e-1 5.190485700230e-1 4.448146832874e-1 7.634911317698e-1 4.394479638859e-1 5.040656404383e-1 1.784054115825e-1 5.080627982171e-1 4.762003911084e-2 3.365570674200e-2 2.386865980250e-3 3.483821461232e-2 4.738746675549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990722186765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758581703832e-1 5.200906877161e-1 4.404239993524e-1 7.523325763724e-1 4.422025692904e-1 5.147691194409e-1 1.742289251914e-1 5.074750091957e-1 4.792575692451e-2 3.423529353024e-2 1.875037362715e-3 3.237112397743e-2 4.693391802736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003495649126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817853666669e-1 5.148511444618e-1 4.462157654481e-1 7.717635208686e-1 4.431889880231e-1 5.011435867123e-1 1.758330129465e-1 5.063707922235e-1 4.686585732602e-2 3.211547777526e-2 2.199578589077e-3 3.318318655249e-2 4.797937153241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997820760288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782032727837e-1 5.184374204562e-1 4.556557060061e-1 7.550662923573e-1 4.424225787045e-1 4.972491902522e-1 1.743769318604e-1 5.091170477302e-1 4.704357216944e-2 3.416526150690e-2 2.610602203775e-3 3.635352116546e-2 4.711936309167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022239858053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940854669666e-1 5.064255180517e-1 4.626882026929e-1 7.737405945311e-1 4.466274272218e-1 4.810157849983e-1 1.800770812380e-1 5.166578980145e-1 4.607293805662e-2 2.689246438012e-2 4.281585537396e-3 3.499251389638e-2 4.868238246772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995286449855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752143982496e-1 5.206503380200e-1 4.371245456182e-1 7.455758028439e-1 4.485463049132e-1 5.097310318602e-1 1.820159069789e-1 5.102869497176e-1 4.665211175876e-2 3.350608476000e-2 2.680105036065e-3 3.471567660623e-2 4.858719349224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993764997014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800782634034e-1 5.172880410220e-1 4.431445082236e-1 7.598954988420e-1 4.405350850727e-1 5.094888032050e-1 1.729624466343e-1 5.087091919483e-1 4.815332426293e-2 3.215800124269e-2 1.953566404537e-3 3.265789585929e-2 4.674037089281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997465404853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823739568569e-1 5.161851574642e-1 4.500301434343e-1 7.587267002897e-1 4.403493780463e-1 5.040233798912e-1 1.729935333066e-1 5.082561254313e-1 4.755679739613e-2 3.274076916422e-2 2.169378604581e-3 3.521805420046e-2 4.684203076768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997224691483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774396992460e-1 5.190588621594e-1 4.357186196581e-1 7.586973233549e-1 4.451963644606e-1 5.153456863424e-1 1.739559127616e-1 5.085203339741e-1 4.802950311299e-2 3.334567458985e-2 1.721064151045e-3 3.274818147207e-2 4.744746620035e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.023381497685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.265915001555e0 3.733309180030e-1 1.221164968556e0 1.126757328938e0 1.885942195218e0 1.157566476022e-1 6.789353695028e-2 -7.897954715192e-2 5.015743461309e-3 1.666210334067e-2 1.144802247583e-2 9.348108502819e-3 3.126470233764e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969305263860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174548183238e0 4.210193964167e-1 1.679677389921e0 1.152570928732e0 1.289487679151e0 -7.520860423449e-4 7.994312866207e-2 1.212804531732e-1 4.672512956985e-3 1.149981405638e-2 1.480524624367e-2 1.532736248376e-2 5.225254866990e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974574050085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191212356419e0 4.125088253352e-1 1.665147073724e0 1.142276390511e0 1.330664686461e0 3.125740706855e-3 7.844404210038e-2 1.017940956490e-1 4.240501538982e-3 1.133204325277e-2 1.377836221598e-2 1.496922311763e-2 5.080709053942e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.030052245695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.282654365563e0 3.641596497500e-1 1.223320563767e0 1.128005113679e0 1.890465885608e0 1.110343681776e-1 6.531685768450e-2 -8.035271630923e-2 5.061816559597e-3 1.657308553561e-2 1.144145026258e-2 9.164429217571e-3 3.207376199719e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.176468273653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.595416691199e0 1.957013442833e-1 1.659869321775e0 1.261220462998e0 1.578619199866e0 -6.739193779711e-2 -3.516142491877e-2 -4.508979448401e-2 3.225084854461e-3 9.867533713556e-3 7.056189341950e-3 9.665148395325e-3 3.470454425405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.242958973222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.735943223306e0 1.149538829631e-1 1.705563528475e0 1.240953228506e0 1.678327204879e0 -1.069265619833e-1 -6.135538696436e-2 -9.008655483275e-2 2.012574991988e-3 7.913356695836e-3 5.986656645672e-3 7.407167435913e-3 2.266653103014e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974882456105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198585930841e0 4.106988467334e-1 1.153513226199e0 1.136072968327e0 1.861274974051e0 1.497969074955e-1 7.857416954602e-2 -6.108639340330e-2 4.703581030030e-3 1.705487700760e-2 1.266769596509e-2 9.427739845395e-3 3.597932467507e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962007189190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157574654920e0 4.323012938654e-1 1.640265194957e0 1.133670325041e0 1.339421665946e0 1.132287044981e-2 9.049094150514e-2 1.049990147263e-1 4.294580099197e-3 1.208872646064e-2 1.383745621350e-2 1.647463754854e-2 5.265827457021e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956082571406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174255129061e0 4.246315826178e-1 1.147810508470e0 1.107095456349e0 1.835679310825e0 1.742680952619e-1 8.976573999054e-2 -4.826515634338e-2 5.647280512081e-3 1.722623902704e-2 1.420667568356e-2 9.769751370876e-3 3.991958580752e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975616959526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192402287551e0 4.149485815124e-1 1.631524700917e0 1.116693091757e0 1.383515926072e0 7.792261684002e-3 9.006730072984e-2 8.757522284550e-2 4.490626865876e-3 1.203740284730e-2 1.293554423486e-2 1.587022765601e-2 5.763784853705e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972238951960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190319762543e0 4.149169148632e-1 1.682159012275e0 1.113751237708e0 1.343263406443e0 -3.654308676575e-3 8.450932692704e-2 9.757846861011e-2 4.175145673114e-3 1.157681814683e-2 1.299096817465e-2 1.549373200296e-2 5.158467269568e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.942073323373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.141189298951e0 4.411949945416e-1 1.659597527660e0 1.121834313537e0 1.295090077662e0 1.231212918657e-2 8.931863557312e-2 1.298532194918e-1 4.499762515112e-3 1.189381276337e-2 1.457603252177e-2 1.566789555698e-2 5.045623412736e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996190376282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236518676969e0 3.900837089544e-1 1.699591563612e0 1.100315052483e0 1.378578462773e0 -1.740469220123e-2 7.653586720965e-2 8.504078687816e-2 4.036407951727e-3 1.111359438079e-2 1.228647768082e-2 1.460658806163e-2 4.887881529340e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976478426947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207965440109e0 4.067213099432e-1 1.694827800656e0 1.107636018913e0 1.337744486993e0 -8.509475791531e-3 8.214951515289e-2 9.972710966134e-2 3.995279445269e-3 1.134256084160e-2 1.292626862549e-2 1.513485309743e-2 4.817259300707e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.020175272773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.272157884808e0 3.698650389894e-1 1.714744314585e0 1.134180870307e0 1.377472830766e0 -2.667164080987e-2 6.713292678646e-2 6.662694273846e-2 3.618989764533e-3 1.060652828006e-2 1.191781406583e-2 1.415532572139e-2 4.367446770242e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954790545132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.166064300127e0 4.272095160071e-1 1.130265548005e0 1.128509207971e0 1.831290300673e0 1.738342857924e-1 9.304782192407e-2 -4.689572513694e-2 5.903074537094e-3 1.741147871534e-2 1.400419737611e-2 9.977060036252e-3 4.169479104811e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.142397270059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.366813152550e0 2.964542352949e-1 1.554932316960e0 1.190684716580e0 1.836898082907e0 -7.357450436493e-2 5.834715476831e-2 -1.233636739432e-1 2.157683280515e-3 1.204977384063e-2 1.054103735904e-2 9.081790667967e-3 1.375504159069e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.943420091473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.143855764167e0 4.397042040310e-1 1.656095542568e0 1.124659737192e0 1.293340823300e0 1.369039954631e-2 8.900261563660e-2 1.304795121364e-1 4.877968559147e-3 1.192725064558e-2 1.464646938476e-2 1.563543498147e-2 5.504369325258e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.606574821131e-3" y3="-4.178976443486e-2" z3="1.100453177352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187696488203e0" y3="6.493971822300e-1" z3="9.444458612386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190241403581e0" y3="2.118155661845e0" z3="-1.363899048710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837206625934e-2" y3="2.874161066477e0" z3="8.492464628897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520069351374e0" y3="-2.450631033719e-2" z3="1.233163032849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277762871695e0" y3="6.529375053930e-1" z3="-9.707351283069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282005706018e0" y3="2.176627297642e0" z3="-1.070250408652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533308119144e0" y3="2.840980354526e0" z3="2.646930487486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968561557607e0" y3="-1.799477809961e-2" z3="1.709572018354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713492573141e0" y3="6.845854363385e-1" z3="1.772056157593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711890333614e0" y3="2.125658777007e0" z3="2.048733204037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929194996538e0" y3="2.849588025191e0" z3="-4.620136540623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386943658211e0" y3="-3.004275859097e-2" z3="4.815742201081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.193727467890e0" y3="6.620801945257e-1" z3="8.743937336644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203915524483e0" y3="2.107021967636e0" z3="-1.554073416049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.438566582060e0" y3="2.847876997044e0" z3="1.178244706869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882892278692e0" y3="-2.547520299435e-2" z3="1.574121190679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653628353637e0" y3="7.014229914630e-1" z3="-2.522283140759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636588818236e0" y3="2.143773404490e0" z3="2.034363569725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850037334289e0" y3="2.841153274256e0" z3="3.655931011491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230709817112e1" y3="-3.010696740219e-2" z3="1.919399248138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106600453247e1" y3="6.880842104518e-1" z3="2.512815691673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107224623430e1" y3="2.150430931608e0" z3="3.355083397822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227159485888e1" y3="2.856571019236e0" z3="2.397601346596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471013161777e1" y3="9.591212721446e-3" z3="4.198541081828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351681473247e1" y3="6.631573110108e-1" z3="1.532368184820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347792277250e1" y3="2.124201915836e0" z3="-7.412981195662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475866431393e1" y3="2.875407445111e0" z3="-4.911758458962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726268255577e1" y3="4.437658062562e-3" z3="-2.055364672282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591409065723e1" y3="7.759412287893e-1" z3="-1.721583232380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601540253917e1" y3="2.161128531335e0" z3="1.721889035983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719708551915e1" y3="2.845063568380e0" z3="2.361531032652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970756231542e1" y3="5.921255848680e-3" z3="1.191376455018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845218816652e1" y3="7.415382976685e-1" z3="9.809662378242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840909740585e1" y3="2.131930948941e0" z3="1.836439400587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966032700128e1" y3="2.849440858631e0" z3="-6.236118245601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.885854850010e-2" y3="4.242137525309e0" z3="1.686503135935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216839338820e0" y3="4.958161791063e0" z3="1.931088325755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187332667855e0" y3="6.383857455644e0" z3="2.603716326837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.484398012437e-2" y3="7.095182392935e0" z3="2.260303804774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507774242605e0" y3="4.256590710279e0" z3="3.125359313886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273206368317e0" y3="4.950661596770e0" z3="2.399108264944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240980013240e0" y3="6.361312094765e0" z3="2.202508001555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468360689304e0" y3="7.112329105514e0" z3="2.391356727850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937831760303e0" y3="4.271577154682e0" z3="2.196861260303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723231446504e0" y3="4.973691601201e0" z3="3.324846079410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724733441947e0" y3="6.386850401966e0" z3="2.992445307482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914554106434e0" y3="7.080630672989e0" z3="1.704091575200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400566996321e0" y3="4.250870612477e0" z3="1.864632862112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177371230558e0" y3="4.948445647650e0" z3="2.338148185020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152002518490e0" y3="6.371413902052e0" z3="2.161674990343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367330097327e0" y3="7.070630247022e0" z3="9.004532741644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851004637974e0" y3="4.271690326573e0" z3="3.511207476089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616667068805e0" y3="4.975691978808e0" z3="2.661255151230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606746719007e0" y3="6.384339739636e0" z3="1.834762495290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832033065006e0" y3="7.085513643001e0" z3="1.387090805121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227957894061e1" y3="4.284543835408e0" z3="2.572393482812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107110186810e1" y3="4.989938491502e0" z3="3.065646986670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104667060577e1" y3="6.404054768021e0" z3="2.473249117280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229162601675e1" y3="7.130541938656e0" z3="2.679954652146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474322047266e1" y3="4.300721580086e0" z3="2.133440965098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352347630425e1" y3="4.998409560870e0" z3="2.823243300090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352912936711e1" y3="6.411884513854e0" z3="3.283218026606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477169649843e1" y3="7.091665813027e0" z3="2.804510842295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722324011752e1" y3="4.282531926128e0" z3="1.867229388635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597940287248e1" y3="4.984108828117e0" z3="2.085072699462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595304267041e1" y3="6.389521216898e0" z3="1.772784864847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716765539221e1" y3="7.137108733153e0" z3="-1.403370575299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968442069068e1" y3="4.282762009400e0" z3="1.361192608562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843911667926e1" y3="4.952367453467e0" z3="1.575275446030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849613362684e1" y3="6.380221412972e0" z3="-1.597556073663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968679421241e1" y3="7.115087659729e0" z3="1.765448862716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.266592861427e-2" y3="8.492953044691e0" z3="1.081585907020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202715465564e0" y3="9.223256693014e0" z3="1.957535892101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220366335341e0" y3="1.065904712692e1" z3="1.880157780359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.524608096734e-3" y3="1.139008035332e1" z3="9.819409498814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390408589879e0" y3="8.487086657076e0" z3="2.784809351167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207741267854e0" y3="9.199639324438e0" z3="-1.634874444919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256198720868e0" y3="1.068167692925e1" z3="-1.156251551435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497543093845e0" y3="1.139363835217e1" z3="2.022883221515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856232816720e0" y3="8.480448652917e0" z3="-2.201547571074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.598287545663e0" y3="9.232609725349e0" z3="-5.134973327867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676961183201e0" y3="1.066816975922e1" z3="2.376847954252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913445262845e0" y3="1.135262362230e1" z3="2.439492578745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390988895915e0" y3="8.497066495600e0" z3="-1.906875802521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.112007247846e0" y3="9.256921799251e0" z3="-2.630320648743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135850346168e0" y3="1.066131433237e1" z3="6.008817718501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.342873599729e0" y3="1.133938068564e1" z3="1.888221863772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835148131995e0" y3="8.526829363465e0" z3="-1.067247097495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.570066171970e0" y3="9.251715846826e0" z3="1.315581648427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577896363211e0" y3="1.060857625277e1" z3="1.898659385755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823311066291e0" y3="1.132974855191e1" z3="2.203883514984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231223315002e1" y3="8.479173751361e0" z3="1.102471869858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108917115186e1" y3="9.269828897858e0" z3="-1.297979793724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106945772531e1" y3="1.070560750761e1" z3="1.007036149726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226994027131e1" y3="1.138711855313e1" z3="8.908644824499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478782686607e1" y3="8.510498440246e0" z3="2.366914495176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354021929668e1" y3="9.162786596052e0" z3="-8.836855919920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352350996352e1" y3="1.068468861405e1" z3="-1.472140172893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477776968216e1" y3="1.138791797109e1" z3="9.542276650463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720876750253e1" y3="8.552766382340e0" z3="1.894464636464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596850706872e1" y3="9.255872193100e0" z3="2.429461679468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597303179809e1" y3="1.069005303283e1" z3="1.635609363652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722020788984e1" y3="1.136693118960e1" z3="1.518109151863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966617778257e1" y3="8.515537380625e0" z3="2.227316875486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842375104607e1" y3="9.237262433582e0" z3="2.343192913394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842486248240e1" y3="1.066788014200e1" z3="2.407689800397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966566288537e1" y3="1.135940206826e1" z3="2.218170430871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.898147120119e-2" y3="1.276428602941e1" z3="7.928640379196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.184685631803e0" y3="1.351189404134e1" z3="2.036068619989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.196908102244e0" y3="1.491170023800e1" z3="1.319736396403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.825169651880e-2" y3="1.563326604016e1" z3="-2.751408044160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510238119317e0" y3="1.277944036119e1" z3="2.172302384908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266542017828e0" y3="1.344667033847e1" z3="-1.616555369039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278243254173e0" y3="1.495956017353e1" z3="-2.198150674090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487445793068e0" y3="1.563152820267e1" z3="2.271353596881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927659183851e0" y3="1.276138984139e1" z3="3.036147189915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710856060618e0" y3="1.348526108581e1" z3="2.859086662986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693798126380e0" y3="1.491557959470e1" z3="3.051944490033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932268093807e0" y3="1.561862107214e1" z3="2.674751065756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362483806769e0" y3="1.275142160171e1" z3="2.823681968467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158429288166e0" y3="1.347350522047e1" z3="2.931009471396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155569452647e0" y3="1.488209581072e1" z3="2.770056309216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403541569210e0" y3="1.555244796403e1" z3="2.211011722979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825868985192e0" y3="1.272175770356e1" z3="2.527044474010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590036203562e0" y3="1.343705076403e1" z3="3.005754623559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593687696031e0" y3="1.483690634667e1" z3="2.585918973856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823629186582e0" y3="1.553067238072e1" z3="-1.274041703211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228463273215e1" y3="1.276644708184e1" z3="1.905841087731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105368012761e1" y3="1.338100021108e1" z3="2.035642439558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106153080400e1" y3="1.481789243277e1" z3="1.790065863076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229594341659e1" y3="1.554631938746e1" z3="2.075620827259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474436818797e1" y3="1.278822472005e1" z3="1.314585367477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352582619310e1" y3="1.347223213380e1" z3="2.141588421590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350703541018e1" y3="1.490745992250e1" z3="2.541375851739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476629548474e1" y3="1.562431893586e1" z3="2.323888350807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725101894913e1" y3="1.281137019391e1" z3="-2.794784455148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599417121915e1" y3="1.353571727895e1" z3="-3.664493821943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600694518313e1" y3="1.496399241531e1" z3="2.643789364948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723649881010e1" y3="1.564081512035e1" z3="2.847241912506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969258317929e1" y3="1.278472023671e1" z3="2.318860761096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848771045519e1" y3="1.350734760165e1" z3="2.003903456414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848445622822e1" y3="1.490151609352e1" z3="2.405940106899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971043274231e1" y3="1.560278300355e1" z3="2.166082439644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.402965447653e-2" y3="1.708492868745e1" z3="-1.795995292406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248648034952e0" y3="1.774580838847e1" z3="1.032661931603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211153897950e0" y3="1.914904093498e1" z3="1.222613977035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.969267190935e-3" y3="1.983949318947e1" z3="8.301852952037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481295653183e0" y3="1.702930800386e1" z3="2.066248757969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292607914362e0" y3="1.776227174546e1" z3="4.383124689927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271669958724e0" y3="1.915724724693e1" z3="8.350536696538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512767250356e0" y3="1.985487584962e1" z3="1.541688449769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.885283956890e0" y3="1.700513562514e1" z3="1.971597024170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694860445106e0" y3="1.772881766823e1" z3="2.143148536005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711897311436e0" y3="1.915470074491e1" z3="1.200765885794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954199199706e0" y3="1.986016936179e1" z3="1.057818228985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.446440185259e0" y3="1.696058192620e1" z3="-1.856618244909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.089788287426e0" y3="1.771825033127e1" z3="-1.571766261762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155124015665e0" y3="1.919569819268e1" z3="-5.959802104219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382321589692e0" y3="1.983377625956e1" z3="-3.679549131096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832323162857e0" y3="1.699545314518e1" z3="2.115671340328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650954139391e0" y3="1.772968403794e1" z3="-2.464957251983e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641141868344e0" y3="1.912614901900e1" z3="1.312924707627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873988167041e0" y3="1.983646935663e1" z3="1.017570973003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227256511309e1" y3="1.696947496418e1" z3="-1.001031163247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102162019234e1" y3="1.772265016795e1" z3="1.854027163090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108411639762e1" y3="1.912917263816e1" z3="4.652036533343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232066563271e1" y3="1.984274687723e1" z3="4.629213278258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478598104033e1" y3="1.702655320280e1" z3="1.249272846351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355979757649e1" y3="1.772724376596e1" z3="-2.511926261831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353146750681e1" y3="1.917291005716e1" z3="-5.300709274241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474484808961e1" y3="1.986772433884e1" z3="1.805087836544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723823375622e1" y3="1.704406865211e1" z3="2.463014328262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599829414501e1" y3="1.773861048212e1" z3="1.906613565952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599896556183e1" y3="1.916513655943e1" z3="4.787848388618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721025749307e1" y3="1.986265434553e1" z3="1.466799311751e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967952797480e1" y3="1.702969569603e1" z3="1.706781397730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846568671830e1" y3="1.775055865421e1" z3="1.899836469526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843881778583e1" y3="1.915623517329e1" z3="1.126167766919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967127385911e1" y3="1.988477628703e1" z3="1.261877802761e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.018117154142e-1" y3="1.634171677193e1" z3="-1.507583770782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.821219202618e0" y3="1.722899924998e1" z3="-1.431897062340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298930057828e1" y3="1.731323355946e1" z3="-1.454631200602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.362382287717e0" y3="1.413748463892e1" z3="-1.401805759256e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.036024901398e1" y3="1.476315246608e1" z3="-1.349079689120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.670681753603e1" y3="1.370875264165e1" z3="-1.473619942965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.262226428998e0" y3="9.932931738364e0" z3="-1.405334658802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.855367237269e0" y3="8.820042586641e0" z3="-1.459132388466e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355091649617e1" y3="9.858299710109e0" z3="-1.333433839471e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.210455004327e0" y3="8.903783355253e0" z3="-1.350411448896e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041133574512e1" y3="8.871404602981e0" z3="-1.371003521067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784653738481e1" y3="6.820931454946e0" z3="-1.364229720823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860498559627e0" y3="2.518950867870e0" z3="-1.368656023783e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.528332562179e0" y3="2.501739874527e0" z3="-1.356820373295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.412228926018e1" y3="2.509951916626e0" z3="-1.321336860348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288481826323e0" y3="1.522810355105e0" z3="-1.301647149080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.775726203971e0" y3="1.015219341909e0" z3="-1.548881342627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662368145801e1" y3="4.850364337367e-1" z3="-1.427885399505e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0056,-.0418,.11;-1.1877,.6494,.0944;-1.1902,2.1182,-.1364;.0184,2.8742,.0849;2.5201,-.0245,.1233;1.2778,.6529,-.0971;1.282,2.1766,-.107;2.5333,2.841,.2647;4.9686,-.018,.171;3.7135,.6846,.1772;3.7119,2.1257,.2049;4.9292,2.8496,-.0462;7.3869,-.03,.0482;6.1937,.6621,.0874;6.2039,2.107,-.1554;7.4386,2.8479,.1178;9.8829,-.0255,.1574;8.6536,.7014,-.2522;8.6366,2.1438,.2034;9.85,2.8412,.3656;12.3071,-.0301,.1919;11.066,.6881,.2513;11.0722,2.1504,.3355;12.2716,2.8566,.2398;14.7101,.0096,.042;13.5168,.6632,.1532;13.4779,2.1242,-.0741;14.7587,2.8754,-.0491;17.2627,.0044,-.2055;15.9141,.7759,-.1722;16.0154,2.1611,.1722;17.1971,2.8451,.2362;19.7076,.0059,.1191;18.4522,.7415,.0981;18.4091,2.1319,.1836;19.6603,2.8494,-.0624;.0289,4.2421,.1687;-1.2168,4.9582,.1931;-1.1873,6.3839,.2604;.0248,7.0952,.226;2.5078,4.2566,.3125;1.2732,4.9507,.2399;1.241,6.3613,.2203;2.4684,7.1123,.2391;4.9378,4.2716,.2197;3.7232,4.9737,.3325;3.7247,6.3869,.2992;4.9146,7.0806,.1704;7.4006,4.2509,.1865;6.1774,4.9484,.2338;6.152,6.3714,.2162;7.3673,7.0706,.09;9.851,4.2717,.3511;8.6167,4.9757,.2661;8.6067,6.3843,.1835;9.832,7.0855,.1387;12.2796,4.2845,.2572;11.0711,4.9899,.3066;11.0467,6.4041,.2473;12.2916,7.1305,.268;14.7432,4.3007,.2133;13.5235,4.9984,.2823;13.5291,6.4119,.3283;14.7717,7.0917,.2805;17.2232,4.2825,.1867;15.9794,4.9841,.2085;15.953,6.3895,.1773;17.1677,7.1371,-.1403;19.6844,4.2828,.1361;18.4391,4.9524,.1575;18.4961,6.3802,-.1598;19.6868,7.1151,.1765;-.0327,8.493,.1082;-1.2027,9.2233,.1958;-1.2204,10.659,.188;.0075,11.3901,.0982;2.3904,8.4871,.2785;1.2077,9.1996,-.1635;1.2562,10.6817,-.1156;2.4975,11.3936,.2023;4.8562,8.4804,-.2202;3.5983,9.2326,-.0513;3.677,10.6682,.2377;4.9134,11.3526,.2439;7.391,8.4971,-.1907;6.112,9.2569,-.263;6.1359,10.6613,.0601;7.3429,11.3394,.1888;9.8351,8.5268,-.1067;8.5701,9.2517,.1316;8.5779,10.6086,.1899;9.8233,11.3297,.2204;12.3122,8.4792,.1102;11.0892,9.2698,-.1298;11.0695,10.7056,.1007;12.2699,11.3871,.0891;14.7878,8.5105,.2367;13.5402,9.1628,-.0884;13.5235,10.6847,-.1472;14.7778,11.3879,.0954;17.2088,8.5528,.1894;15.9685,9.2559,.2429;15.973,10.6901,.1636;17.2202,11.3669,.1518;19.6662,8.5155,.2227;18.4238,9.2373,.2343;18.4249,10.6679,.2408;19.6657,11.3594,.2218;.019,12.7643,.0793;-1.1847,13.5119,.2036;-1.1969,14.9117,.132;.0183,15.6333,-.2751;2.5102,12.7794,.2172;1.2665,13.4467,-.1617;1.2782,14.9596,-.2198;2.4874,15.6315,.2271;4.9277,12.7614,.3036;3.7109,13.4853,.2859;3.6938,14.9156,.3052;4.9323,15.6186,.2675;7.3625,12.7514,.2824;6.1584,13.4735,.2931;6.1556,14.8821,.277;7.4035,15.5524,.2211;9.8259,12.7218,.2527;8.59,13.4371,.3006;8.5937,14.8369,.2586;9.8236,15.5307,-.1274;12.2846,12.7664,.1906;11.0537,13.381,.2036;11.0615,14.8179,.0179;12.2959,15.5463,.2076;14.7444,12.7882,.1315;13.5258,13.4722,.2142;13.507,14.9075,.2541;14.7663,15.6243,.2324;17.251,12.8114,-.0279;15.9942,13.5357,-.0366;16.0069,14.964,.2644;17.2365,15.6408,.2847;19.6926,12.7847,.2319;18.4877,13.5073,.2004;18.4845,14.9015,.2406;19.7104,15.6028,.2166;.024,17.0849,-.1796;-1.2486,17.7458,.1033;-1.2112,19.149,.1223;.005,19.8395,.083;2.4813,17.0293,.2066;1.2926,17.7623,.0438;1.2717,19.1572,.0835;2.5128,19.8549,.1542;4.8853,17.0051,.1972;3.6949,17.7288,.2143;3.7119,19.1547,.1201;4.9542,19.8602,.1058;7.4464,16.9606,-.1857;6.0898,17.7183,-.1572;6.1551,19.1957,-.0596;7.3823,19.8338,-.0368;9.8323,16.9955,.0212;8.651,17.7297,-.0025;8.6411,19.1261,.0131;9.874,19.8365,.1018;12.2726,16.9695,-.1001;11.0216,17.7227,.0185;11.0841,19.1292,.0465;12.3207,19.8427,.0463;14.786,17.0266,.1249;13.5598,17.7272,-.2512;13.5315,19.1729,-.053;14.7448,19.8677,.0181;17.2382,17.0441,.2463;15.9983,17.7386,.1907;15.999,19.1651,.0479;17.2103,19.8627,.0015;19.6795,17.0297,.1707;18.4657,17.7506,.19;18.4388,19.1562,.1126;19.6713,19.8848,.1262;-.1018,16.3417,-1.5076;6.8212,17.229,-1.4319;12.9893,17.3132,-1.4546;1.3624,14.1375,-1.4018;10.3602,14.7632,-1.3491;16.7068,13.7088,-1.4736;1.2622,9.9329,-1.4053;6.8554,8.82,-1.4591;13.5509,9.8583,-1.3334;4.2105,8.9038,-1.3504;10.4113,8.8714,-1.371;17.8465,6.8209,-1.3642;-1.8605,2.519,-1.3687;5.5283,2.5017,-1.3568;14.1223,2.51,-1.3213;1.2885,1.5228,-1.3016;8.7757,1.0152,-1.5489;16.6237,.485,-1.4279;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="54">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="5.606574821131e-3" y3="-4.178976443486e-2" z3="1.100453177352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187696488203e0" y3="6.493971822300e-1" z3="9.444458612386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190241403581e0" y3="2.118155661845e0" z3="-1.363899048710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837206625934e-2" y3="2.874161066477e0" z3="8.492464628897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520069351374e0" y3="-2.450631033719e-2" z3="1.233163032849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277762871695e0" y3="6.529375053930e-1" z3="-9.707351283069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282005706018e0" y3="2.176627297642e0" z3="-1.070250408652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.533308119144e0" y3="2.840980354526e0" z3="2.646930487486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.968561557607e0" y3="-1.799477809961e-2" z3="1.709572018354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713492573141e0" y3="6.845854363385e-1" z3="1.772056157593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711890333614e0" y3="2.125658777007e0" z3="2.048733204037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929194996538e0" y3="2.849588025191e0" z3="-4.620136540623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386943658211e0" y3="-3.004275859097e-2" z3="4.815742201081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.193727467890e0" y3="6.620801945257e-1" z3="8.743937336644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203915524483e0" y3="2.107021967636e0" z3="-1.554073416049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.438566582060e0" y3="2.847876997044e0" z3="1.178244706869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882892278692e0" y3="-2.547520299435e-2" z3="1.574121190679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653628353637e0" y3="7.014229914630e-1" z3="-2.522283140759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636588818236e0" y3="2.143773404490e0" z3="2.034363569725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850037334289e0" y3="2.841153274256e0" z3="3.655931011491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230709817112e1" y3="-3.010696740219e-2" z3="1.919399248138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106600453247e1" y3="6.880842104518e-1" z3="2.512815691673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107224623430e1" y3="2.150430931608e0" z3="3.355083397822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227159485888e1" y3="2.856571019236e0" z3="2.397601346596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471013161777e1" y3="9.591212721446e-3" z3="4.198541081828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351681473247e1" y3="6.631573110108e-1" z3="1.532368184820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347792277250e1" y3="2.124201915836e0" z3="-7.412981195662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475866431393e1" y3="2.875407445111e0" z3="-4.911758458962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726268255577e1" y3="4.437658062562e-3" z3="-2.055364672282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.591409065723e1" y3="7.759412287893e-1" z3="-1.721583232380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601540253917e1" y3="2.161128531335e0" z3="1.721889035983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719708551915e1" y3="2.845063568380e0" z3="2.361531032652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970756231542e1" y3="5.921255848680e-3" z3="1.191376455018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845218816652e1" y3="7.415382976685e-1" z3="9.809662378242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.840909740585e1" y3="2.131930948941e0" z3="1.836439400587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966032700128e1" y3="2.849440858631e0" z3="-6.236118245601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.885854850010e-2" y3="4.242137525309e0" z3="1.686503135935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216839338820e0" y3="4.958161791063e0" z3="1.931088325755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187332667855e0" y3="6.383857455644e0" z3="2.603716326837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.484398012437e-2" y3="7.095182392935e0" z3="2.260303804774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507774242605e0" y3="4.256590710279e0" z3="3.125359313886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273206368317e0" y3="4.950661596770e0" z3="2.399108264944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240980013240e0" y3="6.361312094765e0" z3="2.202508001555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468360689304e0" y3="7.112329105514e0" z3="2.391356727850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937831760303e0" y3="4.271577154682e0" z3="2.196861260303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723231446504e0" y3="4.973691601201e0" z3="3.324846079410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724733441947e0" y3="6.386850401966e0" z3="2.992445307482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914554106434e0" y3="7.080630672989e0" z3="1.704091575200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400566996321e0" y3="4.250870612477e0" z3="1.864632862112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177371230558e0" y3="4.948445647650e0" z3="2.338148185020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152002518490e0" y3="6.371413902052e0" z3="2.161674990343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367330097327e0" y3="7.070630247022e0" z3="9.004532741644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851004637974e0" y3="4.271690326573e0" z3="3.511207476089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616667068805e0" y3="4.975691978808e0" z3="2.661255151230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606746719007e0" y3="6.384339739636e0" z3="1.834762495290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832033065006e0" y3="7.085513643001e0" z3="1.387090805121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227957894061e1" y3="4.284543835408e0" z3="2.572393482812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107110186810e1" y3="4.989938491502e0" z3="3.065646986670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104667060577e1" y3="6.404054768021e0" z3="2.473249117280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229162601675e1" y3="7.130541938656e0" z3="2.679954652146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474322047266e1" y3="4.300721580086e0" z3="2.133440965098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352347630425e1" y3="4.998409560870e0" z3="2.823243300090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352912936711e1" y3="6.411884513854e0" z3="3.283218026606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477169649843e1" y3="7.091665813027e0" z3="2.804510842295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722324011752e1" y3="4.282531926128e0" z3="1.867229388635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597940287248e1" y3="4.984108828117e0" z3="2.085072699462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595304267041e1" y3="6.389521216898e0" z3="1.772784864847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716765539221e1" y3="7.137108733153e0" z3="-1.403370575299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968442069068e1" y3="4.282762009400e0" z3="1.361192608562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843911667926e1" y3="4.952367453467e0" z3="1.575275446030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849613362684e1" y3="6.380221412972e0" z3="-1.597556073663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968679421241e1" y3="7.115087659729e0" z3="1.765448862716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.266592861427e-2" y3="8.492953044691e0" z3="1.081585907020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202715465564e0" y3="9.223256693014e0" z3="1.957535892101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220366335341e0" y3="1.065904712692e1" z3="1.880157780359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.524608096734e-3" y3="1.139008035332e1" z3="9.819409498814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.390408589879e0" y3="8.487086657076e0" z3="2.784809351167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207741267854e0" y3="9.199639324438e0" z3="-1.634874444919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256198720868e0" y3="1.068167692925e1" z3="-1.156251551435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497543093845e0" y3="1.139363835217e1" z3="2.022883221515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.856232816720e0" y3="8.480448652917e0" z3="-2.201547571074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.598287545663e0" y3="9.232609725349e0" z3="-5.134973327867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.676961183201e0" y3="1.066816975922e1" z3="2.376847954252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913445262845e0" y3="1.135262362230e1" z3="2.439492578745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390988895915e0" y3="8.497066495600e0" z3="-1.906875802521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.112007247846e0" y3="9.256921799251e0" z3="-2.630320648743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135850346168e0" y3="1.066131433237e1" z3="6.008817718501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.342873599729e0" y3="1.133938068564e1" z3="1.888221863772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835148131995e0" y3="8.526829363465e0" z3="-1.067247097495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.570066171970e0" y3="9.251715846826e0" z3="1.315581648427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577896363211e0" y3="1.060857625277e1" z3="1.898659385755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823311066291e0" y3="1.132974855191e1" z3="2.203883514984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231223315002e1" y3="8.479173751361e0" z3="1.102471869858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108917115186e1" y3="9.269828897858e0" z3="-1.297979793724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106945772531e1" y3="1.070560750761e1" z3="1.007036149726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226994027131e1" y3="1.138711855313e1" z3="8.908644824499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478782686607e1" y3="8.510498440246e0" z3="2.366914495176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354021929668e1" y3="9.162786596052e0" z3="-8.836855919920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352350996352e1" y3="1.068468861405e1" z3="-1.472140172893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477776968216e1" y3="1.138791797109e1" z3="9.542276650463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720876750253e1" y3="8.552766382340e0" z3="1.894464636464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596850706872e1" y3="9.255872193100e0" z3="2.429461679468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597303179809e1" y3="1.069005303283e1" z3="1.635609363652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722020788984e1" y3="1.136693118960e1" z3="1.518109151863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966617778257e1" y3="8.515537380625e0" z3="2.227316875486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842375104607e1" y3="9.237262433582e0" z3="2.343192913394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842486248240e1" y3="1.066788014200e1" z3="2.407689800397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966566288537e1" y3="1.135940206826e1" z3="2.218170430871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.898147120119e-2" y3="1.276428602941e1" z3="7.928640379196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.184685631803e0" y3="1.351189404134e1" z3="2.036068619989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.196908102244e0" y3="1.491170023800e1" z3="1.319736396403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.825169651880e-2" y3="1.563326604016e1" z3="-2.751408044160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510238119317e0" y3="1.277944036119e1" z3="2.172302384908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266542017828e0" y3="1.344667033847e1" z3="-1.616555369039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278243254173e0" y3="1.495956017353e1" z3="-2.198150674090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487445793068e0" y3="1.563152820267e1" z3="2.271353596881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927659183851e0" y3="1.276138984139e1" z3="3.036147189915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710856060618e0" y3="1.348526108581e1" z3="2.859086662986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693798126380e0" y3="1.491557959470e1" z3="3.051944490033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932268093807e0" y3="1.561862107214e1" z3="2.674751065756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362483806769e0" y3="1.275142160171e1" z3="2.823681968467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158429288166e0" y3="1.347350522047e1" z3="2.931009471396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155569452647e0" y3="1.488209581072e1" z3="2.770056309216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403541569210e0" y3="1.555244796403e1" z3="2.211011722979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825868985192e0" y3="1.272175770356e1" z3="2.527044474010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590036203562e0" y3="1.343705076403e1" z3="3.005754623559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593687696031e0" y3="1.483690634667e1" z3="2.585918973856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823629186582e0" y3="1.553067238072e1" z3="-1.274041703211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228463273215e1" y3="1.276644708184e1" z3="1.905841087731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105368012761e1" y3="1.338100021108e1" z3="2.035642439558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106153080400e1" y3="1.481789243277e1" z3="1.790065863076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229594341659e1" y3="1.554631938746e1" z3="2.075620827259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474436818797e1" y3="1.278822472005e1" z3="1.314585367477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352582619310e1" y3="1.347223213380e1" z3="2.141588421590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350703541018e1" y3="1.490745992250e1" z3="2.541375851739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476629548474e1" y3="1.562431893586e1" z3="2.323888350807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725101894913e1" y3="1.281137019391e1" z3="-2.794784455148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599417121915e1" y3="1.353571727895e1" z3="-3.664493821943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600694518313e1" y3="1.496399241531e1" z3="2.643789364948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723649881010e1" y3="1.564081512035e1" z3="2.847241912506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969258317929e1" y3="1.278472023671e1" z3="2.318860761096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848771045519e1" y3="1.350734760165e1" z3="2.003903456414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848445622822e1" y3="1.490151609352e1" z3="2.405940106899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971043274231e1" y3="1.560278300355e1" z3="2.166082439644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.402965447653e-2" y3="1.708492868745e1" z3="-1.795995292406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248648034952e0" y3="1.774580838847e1" z3="1.032661931603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211153897950e0" y3="1.914904093498e1" z3="1.222613977035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.969267190935e-3" y3="1.983949318947e1" z3="8.301852952037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481295653183e0" y3="1.702930800386e1" z3="2.066248757969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292607914362e0" y3="1.776227174546e1" z3="4.383124689927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271669958724e0" y3="1.915724724693e1" z3="8.350536696538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512767250356e0" y3="1.985487584962e1" z3="1.541688449769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.885283956890e0" y3="1.700513562514e1" z3="1.971597024170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694860445106e0" y3="1.772881766823e1" z3="2.143148536005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711897311436e0" y3="1.915470074491e1" z3="1.200765885794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954199199706e0" y3="1.986016936179e1" z3="1.057818228985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.446440185259e0" y3="1.696058192620e1" z3="-1.856618244909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.089788287426e0" y3="1.771825033127e1" z3="-1.571766261762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155124015665e0" y3="1.919569819268e1" z3="-5.959802104219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382321589692e0" y3="1.983377625956e1" z3="-3.679549131096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832323162857e0" y3="1.699545314518e1" z3="2.115671340328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650954139391e0" y3="1.772968403794e1" z3="-2.464957251983e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641141868344e0" y3="1.912614901900e1" z3="1.312924707627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873988167041e0" y3="1.983646935663e1" z3="1.017570973003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227256511309e1" y3="1.696947496418e1" z3="-1.001031163247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102162019234e1" y3="1.772265016795e1" z3="1.854027163090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108411639762e1" y3="1.912917263816e1" z3="4.652036533343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232066563271e1" y3="1.984274687723e1" z3="4.629213278258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478598104033e1" y3="1.702655320280e1" z3="1.249272846351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355979757649e1" y3="1.772724376596e1" z3="-2.511926261831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353146750681e1" y3="1.917291005716e1" z3="-5.300709274241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474484808961e1" y3="1.986772433884e1" z3="1.805087836544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723823375622e1" y3="1.704406865211e1" z3="2.463014328262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599829414501e1" y3="1.773861048212e1" z3="1.906613565952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599896556183e1" y3="1.916513655943e1" z3="4.787848388618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721025749307e1" y3="1.986265434553e1" z3="1.466799311751e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967952797480e1" y3="1.702969569603e1" z3="1.706781397730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846568671830e1" y3="1.775055865421e1" z3="1.899836469526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843881778583e1" y3="1.915623517329e1" z3="1.126167766919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967127385911e1" y3="1.988477628703e1" z3="1.261877802761e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.018117154142e-1" y3="1.634171677193e1" z3="-1.507583770782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.821219202618e0" y3="1.722899924998e1" z3="-1.431897062340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298930057828e1" y3="1.731323355946e1" z3="-1.454631200602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.362382287717e0" y3="1.413748463892e1" z3="-1.401805759256e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.036024901398e1" y3="1.476315246608e1" z3="-1.349079689120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.670681753603e1" y3="1.370875264165e1" z3="-1.473619942965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.262226428998e0" y3="9.932931738364e0" z3="-1.405334658802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.855367237269e0" y3="8.820042586641e0" z3="-1.459132388466e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355091649617e1" y3="9.858299710109e0" z3="-1.333433839471e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.210455004327e0" y3="8.903783355253e0" z3="-1.350411448896e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041133574512e1" y3="8.871404602981e0" z3="-1.371003521067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784653738481e1" y3="6.820931454946e0" z3="-1.364229720823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860498559627e0" y3="2.518950867870e0" z3="-1.368656023783e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.528332562179e0" y3="2.501739874527e0" z3="-1.356820373295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.412228926018e1" y3="2.509951916626e0" z3="-1.321336860348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288481826323e0" y3="1.522810355105e0" z3="-1.301647149080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.775726203971e0" y3="1.015219341909e0" z3="-1.548881342627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662368145801e1" y3="4.850364337367e-1" z3="-1.427885399505e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0056,-.0418,.11;-1.1877,.6494,.0944;-1.1902,2.1182,-.1364;.0184,2.8742,.0849;2.5201,-.0245,.1233;1.2778,.6529,-.0971;1.282,2.1766,-.107;2.5333,2.841,.2647;4.9686,-.018,.171;3.7135,.6846,.1772;3.7119,2.1257,.2049;4.9292,2.8496,-.0462;7.3869,-.03,.0482;6.1937,.6621,.0874;6.2039,2.107,-.1554;7.4386,2.8479,.1178;9.8829,-.0255,.1574;8.6536,.7014,-.2522;8.6366,2.1438,.2034;9.85,2.8412,.3656;12.3071,-.0301,.1919;11.066,.6881,.2513;11.0722,2.1504,.3355;12.2716,2.8566,.2398;14.7101,.0096,.042;13.5168,.6632,.1532;13.4779,2.1242,-.0741;14.7587,2.8754,-.0491;17.2627,.0044,-.2055;15.9141,.7759,-.1722;16.0154,2.1611,.1722;17.1971,2.8451,.2362;19.7076,.0059,.1191;18.4522,.7415,.0981;18.4091,2.1319,.1836;19.6603,2.8494,-.0624;.0289,4.2421,.1687;-1.2168,4.9582,.1931;-1.1873,6.3839,.2604;.0248,7.0952,.226;2.5078,4.2566,.3125;1.2732,4.9507,.2399;1.241,6.3613,.2203;2.4684,7.1123,.2391;4.9378,4.2716,.2197;3.7232,4.9737,.3325;3.7247,6.3869,.2992;4.9146,7.0806,.1704;7.4006,4.2509,.1865;6.1774,4.9484,.2338;6.152,6.3714,.2162;7.3673,7.0706,.09;9.851,4.2717,.3511;8.6167,4.9757,.2661;8.6067,6.3843,.1835;9.832,7.0855,.1387;12.2796,4.2845,.2572;11.0711,4.9899,.3066;11.0467,6.4041,.2473;12.2916,7.1305,.268;14.7432,4.3007,.2133;13.5235,4.9984,.2823;13.5291,6.4119,.3283;14.7717,7.0917,.2805;17.2232,4.2825,.1867;15.9794,4.9841,.2085;15.953,6.3895,.1773;17.1677,7.1371,-.1403;19.6844,4.2828,.1361;18.4391,4.9524,.1575;18.4961,6.3802,-.1598;19.6868,7.1151,.1765;-.0327,8.493,.1082;-1.2027,9.2233,.1958;-1.2204,10.659,.188;.0075,11.3901,.0982;2.3904,8.4871,.2785;1.2077,9.1996,-.1635;1.2562,10.6817,-.1156;2.4975,11.3936,.2023;4.8562,8.4804,-.2202;3.5983,9.2326,-.0513;3.677,10.6682,.2377;4.9134,11.3526,.2439;7.391,8.4971,-.1907;6.112,9.2569,-.263;6.1359,10.6613,.0601;7.3429,11.3394,.1888;9.8351,8.5268,-.1067;8.5701,9.2517,.1316;8.5779,10.6086,.1899;9.8233,11.3297,.2204;12.3122,8.4792,.1102;11.0892,9.2698,-.1298;11.0695,10.7056,.1007;12.2699,11.3871,.0891;14.7878,8.5105,.2367;13.5402,9.1628,-.0884;13.5235,10.6847,-.1472;14.7778,11.3879,.0954;17.2088,8.5528,.1894;15.9685,9.2559,.2429;15.973,10.6901,.1636;17.2202,11.3669,.1518;19.6662,8.5155,.2227;18.4238,9.2373,.2343;18.4249,10.6679,.2408;19.6657,11.3594,.2218;.019,12.7643,.0793;-1.1847,13.5119,.2036;-1.1969,14.9117,.132;.0183,15.6333,-.2751;2.5102,12.7794,.2172;1.2665,13.4467,-.1617;1.2782,14.9596,-.2198;2.4874,15.6315,.2271;4.9277,12.7614,.3036;3.7109,13.4853,.2859;3.6938,14.9156,.3052;4.9323,15.6186,.2675;7.3625,12.7514,.2824;6.1584,13.4735,.2931;6.1556,14.8821,.277;7.4035,15.5524,.2211;9.8259,12.7218,.2527;8.59,13.4371,.3006;8.5937,14.8369,.2586;9.8236,15.5307,-.1274;12.2846,12.7664,.1906;11.0537,13.381,.2036;11.0615,14.8179,.0179;12.2959,15.5463,.2076;14.7444,12.7882,.1315;13.5258,13.4722,.2142;13.507,14.9075,.2541;14.7663,15.6243,.2324;17.251,12.8114,-.0279;15.9942,13.5357,-.0366;16.0069,14.964,.2644;17.2365,15.6408,.2847;19.6926,12.7847,.2319;18.4877,13.5073,.2004;18.4845,14.9015,.2406;19.7104,15.6028,.2166;.024,17.0849,-.1796;-1.2486,17.7458,.1033;-1.2112,19.149,.1223;.005,19.8395,.083;2.4813,17.0293,.2066;1.2926,17.7623,.0438;1.2717,19.1572,.0835;2.5128,19.8549,.1542;4.8853,17.0051,.1972;3.6949,17.7288,.2143;3.7119,19.1547,.1201;4.9542,19.8602,.1058;7.4464,16.9606,-.1857;6.0898,17.7183,-.1572;6.1551,19.1957,-.0596;7.3823,19.8338,-.0368;9.8323,16.9955,.0212;8.651,17.7297,-.0025;8.6411,19.1261,.0131;9.874,19.8365,.1018;12.2726,16.9695,-.1001;11.0216,17.7227,.0185;11.0841,19.1292,.0465;12.3207,19.8427,.0463;14.786,17.0266,.1249;13.5598,17.7272,-.2512;13.5315,19.1729,-.053;14.7448,19.8677,.0181;17.2382,17.0441,.2463;15.9983,17.7386,.1907;15.999,19.1651,.0479;17.2103,19.8627,.0015;19.6795,17.0297,.1707;18.4657,17.7506,.19;18.4388,19.1562,.1126;19.6713,19.8848,.1262;-.1018,16.3417,-1.5076;6.8212,17.229,-1.4319;12.9893,17.3132,-1.4546;1.3624,14.1375,-1.4018;10.3602,14.7632,-1.3491;16.7068,13.7088,-1.4736;1.2622,9.9329,-1.4053;6.8554,8.82,-1.4591;13.5509,9.8583,-1.3334;4.2105,8.9038,-1.3504;10.4113,8.8714,-1.371;17.8465,6.8209,-1.3642;-1.8605,2.519,-1.3687;5.5283,2.5017,-1.3568;14.1223,2.51,-1.3213;1.2885,1.5228,-1.3016;8.7757,1.0152,-1.5489;16.6237,.485,-1.4279;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1537217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.2654692</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3007121</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.6850125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.1077760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2202594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8756348</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6733512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2774293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8694642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4496170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2140734</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8573925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3032541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2568343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8620397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.3030237</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2136763</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8591648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9094231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2279221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8567652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8734653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2353288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8559473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8577812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2347926</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8558723</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8527533</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2352183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8559035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8545329</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2350995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8559567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8579572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2353148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8559406</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8611067</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2350288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8559379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8624792</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2351048</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8559090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8634504</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2350774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8558959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8640980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2351546</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.856385</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.227278979579e-1 -5.328760026759e-2 -4.169188888011e-1 1.445750351807e-1 2.051700219293e0 -1.320136916047e-1 8.539258350058e-1 -1.072170608779e0 -3.188646497366e-1 7.027714162447e-1 1.013075039906e-1 4.850667045163e-1 3.440826641705e-1 5.420992428481e-1 1.901152334606e-1 -8.580489410851e-1 1.164350500749e0 -4.323507555835e-1 -2.688679818428e-2 6.112099730000e-1 2.407015502301e0 -5.274665828617e-1 3.558618698787e-1 -1.810187410164e-1 -7.777588977077e-1 1.046687529310e0 -1.682411492609e-1 8.115004322290e-1 9.064866909417e-1 -1.522038132774e-1 -4.414066809750e-1 -1.151851353013e0 -1.437782491723e-1 -1.913599892632e-1 2.673441470914e-1 -1.250120880000e-1 1.388493752905e-1 -7.590833198756e-2 -3.232482186774e-1 -6.902663089133e-2 1.451150632598e-1 2.125507484385e-2 8.970532754917e-1 -7.864038829403e-2 9.570588755930e-2 -2.016356893919e-1 -1.247057427224e-1 -3.122487547333e-2 1.168787567273e-1 4.289614741919e-1 2.833908826267e-2 
-1.535335727005e-1 2.123934394878e-1 1.669996807533e0 -3.568174922832e-1 -4.670493030784e-1 -1.378830692152e-1 2.365595799943e-1 1.002200451658e0 -3.555631552889e-2 -8.398844642647e-1 5.252784491145e-1 2.323708910836e-1 4.776733205536e-1 1.343388379023e-1 1.051635187610e-1 8.960826162849e-2 -1.018352310368e0 -1.409414996382e-1 -5.662298012975e-1 9.467154878354e-1 -3.804870431110e-2 4.817851370497e-1 -5.854341031894e-1 -4.494843816747e-2 -6.352871334376e-1 1.245108267223e0 -9.865988116472e-2 4.770035094413e-1 -4.937713163825e-1 1.769819877964e-1 4.160537352469e-1 1.478618379625e-1 3.047297530542e-1 -1.568646247983e0 1.035446951222e0 -5.021350069493e-1 2.130364857608e0 -9.499681189235e-1 -6.523970817075e-1 -1.549796345475e0 5.668991567283e-1 -1.874192566538e-1 7.803718870513e-3 3.776385823679e-1 -6.361356305972e-3 -1.812430021922e0 7.463415320190e-1 7.165955623971e-2 1.417986834431e0 7.019873909366e-1 2.452545322772e-1 1.134840291516e0 -1.359296854809e0 -2.461070793578e-1 -1.230901092884e0 3.400016182491e-1 
-1.960035522144e-1 -3.694611947774e-1 -2.354318001312e-1 2.382146340702e-1 3.014824273158e-1 4.993636730496e-1 -5.659459699069e-2 -1.727025747559e0 5.065366261557e-1 -8.063808538003e-2 -5.613076279880e-1 -1.980956943082e-1 -1.900004613322e-4 -1.138836508214e-1 -5.257015372845e-2 7.913814809763e-3 -1.932602786507e-1 9.049384437918e-1 2.451567432509e-2 8.814349408360e-1 -1.891505033252e-1 1.453774702135e-1 -3.446418570883e-1 -8.189370046580e-1 6.748860560709e-1 6.385164700413e-1 5.238156191130e-1 2.216551941396e-1 3.398305860702e-1 -3.608894490151e-1 1.381099120243e-1 -5.073321399823e-1 7.241928770635e-1 -1.526998695419e-1 2.997852730879e-1 -8.131036782073e-1 -3.066377340012e-1 6.603249196644e-1 -3.101708303690e-1 2.520254108231e-1 -1.410143530952e0 2.646947675533e-1 -8.104165599634e-2 4.052768031230e-1 7.207601925557e-1 -2.078763183917e-1 3.862311819668e-1 -7.679942965617e-1 3.882972693312e-1 -4.927539683310e-1 -3.906119215850e-1 -1.582046371732e-1 3.363146135380e-1 -5.823812750719e-1 1.778722366027e-1 
-6.452224290291e-1 3.041909990443e-1 -1.175458508499e-2 6.793187905163e-1 -2.367100189448e-1 3.010573304505e-1 4.020309171540e-1 -1.033010060910e0 2.558209670127e-1 -4.606267706948e-1 -3.103148886744e-1 2.530961940233e-1 -2.612878395599e-1 4.662683860119e-1 4.751773068509e-2 -9.508374160459e-2 -9.022209439570e-1 1.377791677225e-1 9.005182636695e-2 3.763689433539e-1 1.422400356168e-1 3.304909695301e-1 8.812204797249e-2 -2.491608732296e-1 -2.687849305022e-2 -5.050106966925e-1 -5.346934193595e-2 -9.794095567314e-1 7.140710166009e-1 5.589931232838e-1 -1.409268383145e-1 -2.187567404535e-1 1.589332158177e-1 -3.237767450755e-1 2.784058312818e-1 -1.424691137017e-1 1.307807596092e0 -5.504891615300e-1 -2.190680511557e-1 7.924280170540e-2 6.626939747850e-2 5.074395725892e-1 -3.416981754145e-1 8.700571696225e-2 6.380725936327e-1 2.884063738633e-1 2.759013861400e-1 -6.591066221109e-1 -7.947512735581e-1 1.324336098527e-2 5.815674379673e-1 1.515733984792e0 -4.043284747780e-1 7.136316044205e-2 7.276729318454e-1 
3.786112836210e-2 9.878228187499e-2 -1.414302378677e0 6.992824867244e-2 -1.365433906766e-2 1.676728016368e-1 1.542515458217e-1 -7.245850238121e-2 -8.369295704458e-1 -3.556983358764e-1 9.635062597132e-2 1.308291774371e0 2.283286014130e-1 -1.772217119541e0 -3.610759678909e-1 -2.029871909542e-1 1.123577212112e0 -4.237972477039e-1 -4.409779060691e-2 -5.188956933639e-1 -1.017526936014e-2 -7.618195294630e-1 4.954894113193e-2 2.018989567783e0 3.682369707781e-1 1.651562139610e0 6.043912627973e-1 5.748995284297e-1 5.309109818428e-1 2.510655394506e-1 -1.224504975756e-3 -2.997002148365e-1 -2.533387109567e-1 -2.596653142968e-1 -3.699699293077e-2 -1.902470537202e-1 -1.750494102234e-1 1.035797630698e0 9.733124768133e-1 -9.798297865418e-1 3.106023705565e-1 -3.588603177972e-2 3.334755524705e-1 2.542195705757e-1 -9.434592361402e-2 -3.438727056766e-1 -1.587975497643e-1 -1.705469490586e0 -5.056785332484e-1 5.143064165941e-1 1.345102431952e0 -7.231514413504e-1 -1.607716454608e-1 1.554352136148e-1 5.469596177025e-1 
2.184488999284e-2 1.518668541419e-2 4.089113781139e-3 -2.959509405510e-3 -1.237484249378e0 9.918852183905e-1 1.655631769033e-1 1.117824985509e0 -6.133106321708e-1 -4.126759303605e-1 -7.706724938547e-2 -1.034154572483e0 -1.500390674321e-3 3.036007158783e-1 -9.515949806769e-1 7.110487777799e-2 -8.232732333506e-2 1.286191018976e-1 -2.422677739481e-1 9.056680640971e-1 6.855014198270e-2 4.663141034315e-1 1.983724769846e-1 1.087250524008e-2 -1.364500725219e-1 -7.133667077229e-1 1.658083976129e-1 -1.709398649544e-1 -2.965022230829e-1 5.142316729620e-1 5.339636002788e-2 5.308740198324e-1 -3.287980593412e-1 -1.644602635041e-1 7.257959245236e-1 -6.473078455580e-1 -4.211948174398e-2 -1.351526637767e-1 5.601064100098e-1 -6.553297749954e-1 1.443375753112e-1 2.632635934778e-1 -9.811638129641e-2 7.131796418091e-2 -1.477058738539e-1 -5.062713652824e-3 -3.073871560278e-2 -3.178060737775e-1 -5.453181923258e-2 8.637410874885e-1 2.574491857415e-1 6.993061119401e-2 -7.431960795300e-1 6.791326245997e-2 2.618178364377e-1 
-2.789231132875e-1 -7.296673251444e-1 -1.190977270947e-1 4.174351836384e-1 -3.504763518185e-1 -1.829222113999e-1 -1.619332057518e0 -6.026761433302e-2 4.888342532496e-1 -4.739974260872e-1 1.471026746086e-1 -1.241880596561e-1 5.611519710638e-1 8.775469551876e-1 6.458850342461e-1 1.159015199092e0 -2.082957390686e0 4.201800032054e-1 2.040946158759e-1 -3.557689515428e-1 -7.198597183182e-1 -1.199845910354e-1 5.175304382444e-1 1.654466940630e-1 -2.819478016819e-2 1.502262015995e-2 2.140357631482e-1 1.503625881426e-1 9.609373501068e-2 -1.374683258904e-1 -6.700944178870e-1 -7.251539598224e-1 3.199666327524e-1 3.968395340589e-1 1.165275353053e-1 3.110351544233e-1 -6.476555503712e-1 -7.858100301275e-2 2.117476526451e-1 6.695607106405e-1 5.611436578055e-1 -3.798333921421e-2 -4.554636232055e-1 -1.109539178283e-1 -1.655150215722e-1 -2.972745306627e-2 -1.660132753200e-1 1.066820061795e-1 -3.515897129270e-2 3.076625358704e-1 1.748056591370e-1 -2.843126478958e-1 1.730539056202e-1 -3.666190235868e-2 -1.062077657957e0 
-6.259207717636e-1 -2.077330067639e-1 6.257980720822e-1 -1.465122262966e-1 4.987837156176e-1 -3.870464267023e-1 1.221054165991e0 1.487702481568e0 6.687856780820e-1 -1.242081010457e0 -4.697720345803e-1 1.336350876062e-1 1.049046621407e0 -9.512964760724e-1 -2.298202925758e-1 5.514344495929e-1 -3.449307549714e-1 4.361438960417e-1 4.987009768510e-1 -8.364760729507e-2 6.603588795461e-1 -7.634183212502e-1 -2.341659077191e-1 1.988944282301e-1 6.204956549261e-1 2.618621484170e-1 6.285898681243e-3 2.090277330355e-1 -6.737664185504e-1 5.926760367915e-1 1.352936489762e0 -1.247619785835e0 -4.047043311793e-1 -3.273147233688e-1 6.611481024901e-1 1.113874752210e-1 -3.846610123956e-1 -3.801098936619e-2 9.614017369426e-2 3.064145223776e-1 2.200851509187e-1 1.276555626113e-1 -1.791666341885e-1 2.394896137752e-1 -3.497597610191e-1 5.940529644241e-1 3.893918980919e-1 -7.076911603448e-1 6.675724624535e-2 -1.379798285034e-1 -5.463349064244e-1 5.156605003109e-2 -4.497520625585e-1 1.151749357953e0 3.230346773395e-1 
-8.271466789290e-2 -1.459763652098e0 1.256375885070e-1 1.048239694041e-1 1.191537082233e0 1.179281242446e-1 3.404124731515e-1 -2.610427711224e-1 7.327754598959e-2 7.910247726593e-2 -8.955126766742e-1 7.774678556488e-1 -6.944962106746e-2 -1.195778640525e-1 -9.743375213149e-1 7.266885405420e-2 -6.874296841549e-1 -4.083416468133e-1 -3.328064170219e-2 1.005793392645e0 3.308422916883e-1 -5.505216243758e-1 3.320345986928e-1 7.088393842345e-1 7.476062927158e-2 7.476388891067e-1 -7.432507114866e-1 5.304250814980e-1 -8.421931171419e-1 -1.353150543400e-1 -6.661128118373e-2 -1.856705314262e0 5.105673249284e-1 3.092807338199e-1 2.456445150876e0 3.031231947850e-1 -1.214900813092e0 2.180723731364e-1 -2.635280225056e0 3.561252449026e-1 6.853611896846e-1 5.260469370708e-1 5.017739516686e-1 7.889079373681e-1 4.802690780178e-1 -5.362704358048e-1 3.567368298741e-2 1.980232121497e-2 2.737566272365e-1 -9.850546251262e-2 -4.038209509992e-2 -1.161464473230e-1 -5.916362679189e-1 -1.262958685259e-1 -1.456976176668e-1 
2.574942695762e-1 4.909073418296e-1 -1.224590186395e0 1.245263261549e0 -7.071345219050e-1 -7.548556302237e-2 -2.043905767098e-1 -4.689849970040e-1 2.414382234498e-1 -6.412009866561e-1 -2.566139513439e-1 1.570544405683e-1 4.245676644921e-1 -9.971106305239e-2 1.917259631526e-1 1.803031456238e-1 2.460660096120e-1 1.052800261789e0 8.826953269838e-1 -1.023409848292e-2 4.615270856906e-1 5.773627083926e-2 -4.190786020925e-2 -1.226584228797e-1 -2.984416828321e-1 3.443861345467e-2 2.300172932702e-1 1.042327929445e-3 2.531077051503e-1 -2.572508268540e-1 1.779026544663e-1 3.428764553239e-2 -5.899009298364e-2 -1.195373156988e-1 -1.657750613623e0 3.004366369561e-1 2.093949429526e-1 3.036961245071e-1 1.200276241220e-1 -5.357774724570e-1 2.275071315896e-2 1.504279576856e-1 4.534912859214e-1 5.032852626420e-1 1.311043360939e-1 1.805033199353e-1 -1.715726418157e0 1.411275914066e-2 1.710563561372e-1 8.337831487869e-1 8.182547521231e-2 -1.516142769536e0 2.272150499948e-1 4.020339329916e-1 -1.222287731380e0 -1.029409496689e0 
-2.810088130554e-1 6.319800642359e-1 1.004190074011e-1 -1.099084369556e0 3.872166159649e-1 3.081200690039e0 2.448658112177e-1 -1.097691031148e0 -3.080612639195e0 1.983761193919e0 5.144689774785e-1 1.235884355414e-1 1.327237958333e-1 -8.105854647838e-1 8.554995731196e-1 -1.035406490367e0 4.728605456547e-2 6.368877821930e-1 -9.226976612304e-1 -2.562747361506e0 -2.582924565496e-1 -2.391507445370e0 4.538227996150e-1 2.162746945640e-1 -7.540673503092e-1 -1.122328985882e-1 -4.646514057093e-1 -4.474139537762e-1 -1.131785720697e-1 -2.526373360126e-1 -7.941694809389e-2 -2.837775566486e-1 8.455672352675e-2 -1.067083654059e-1 -4.338121372566e-2 5.388291189302e-2 -1.668772198071e-1 2.194239224006e-1 -1.866679409261e0 -2.358257788630e0 -1.806982540640e-1 6.416295956194e-1 -1.653469366308e0 -3.314184282652e-1 -3.008904431176e-1 2.989403501400e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.606457612850e-2 -1.700209436954e-1 6.405884102890e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.081200690039e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.781037385124e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.081200690039e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018975292352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807914430411e-1 5.144812964632e-1 4.669473148437e-1 7.602366680792e-1 4.469523849238e-1 5.068137835603e-1 1.835722830227e-1 4.930701504616e-1 5.002680544843e-2 3.482810617002e-2 3.708646775761e-3 3.189845404555e-2 4.564795551624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015796015568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849267263315e-1 5.122373711063e-1 4.656614623012e-1 7.545280331893e-1 4.484929895136e-1 4.706261505903e-1 1.900104451455e-1 5.260510780692e-1 4.453718831907e-2 2.607036360887e-2 4.242551085218e-3 3.739158596406e-2 5.102007034406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982671795223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842806534752e-1 5.925694569560e-1 3.802343342085e-1 5.880031352676e-1 3.824183867043e-1 5.501541592797e-1 2.902793043184e-1 5.287919809431e-1 4.987637396746e-2 6.128850588399e-2 5.937121236461e-2 5.945794623466e-2 5.594634561907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026332188099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.111359875153e-1 5.039309401363e-1 4.634083421180e-1 7.601143969132e-1 4.763800228285e-1 5.091071982800e-1 1.769619972044e-1 4.693259057683e-1 4.942507570698e-2 3.066488058263e-2 7.469775816277e-3 2.302809139090e-2 4.537957383791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010924046534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757859009928e-1 5.175329532203e-1 4.490851777615e-1 7.423313306449e-1 4.381545418032e-1 5.204891279071e-1 1.942156859907e-1 5.069431468472e-1 4.931362237113e-2 3.458959106476e-2 4.333624449393e-3 3.076457799853e-2 4.738476548215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972251302913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.124472607740e-1 5.736491679574e-1 3.957831707023e-1 6.174238343482e-1 3.928558664519e-1 4.829287149531e-1 2.713763191272e-1 5.620929410553e-1 5.403218493240e-2 5.308990342855e-2 5.028445012548e-2 5.635975923968e-2 4.992772981707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033852168458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.092027686473e-1 5.741877884645e-1 3.899666030411e-1 6.093225028304e-1 3.818162094216e-1 4.957179850352e-1 2.992348838524e-1 5.619832644753e-1 5.686705929813e-2 5.599334470733e-2 7.258886326172e-2 7.629473334409e-2 5.067616207858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021529999865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896986461491e-1 5.124512820590e-1 4.695844377901e-1 7.689578060219e-1 4.688908626475e-1 4.913710448206e-1 1.816642104887e-1 4.800441809550e-1 4.692447922505e-2 3.107431063642e-2 5.159176416795e-3 2.803216886532e-2 4.767739378935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991649971773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722093746547e-1 5.216314848258e-1 4.520240101394e-1 7.528315581100e-1 4.273719768423e-1 5.075125361469e-1 1.789324971669e-1 5.136435724891e-1 4.897891906954e-2 3.336316105421e-2 2.356402826848e-3 3.429929509384e-2 4.649518335360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993190003134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821245081620e-1 5.181400460125e-1 4.458055986854e-1 7.577024481365e-1 4.538208491407e-1 4.948838617739e-1 1.740304252271e-1 5.020519896901e-1 4.565995572676e-2 3.269017820908e-2 2.983066377685e-3 3.486521370695e-2 4.843186228532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003551436553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898503643189e-1 5.152340835047e-1 4.383267803878e-1 7.378232688752e-1 4.741873240255e-1 5.102514085903e-1 1.824791335332e-1 4.890987735182e-1 4.602375893576e-2 3.447131587893e-2 6.149032849910e-3 2.955727817278e-2 5.009891396144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973584415273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825507688378e-1 5.910080818295e-1 3.838976067487e-1 5.690748475522e-1 3.897294972266e-1 5.578741161014e-1 2.910492507154e-1 5.332714565645e-1 4.968816171133e-2 5.836914216914e-2 6.287527682723e-2 5.149540789678e-2 5.270080109294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012456071859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.078641702729e-1 5.161251181356e-1 4.620039730611e-1 7.377396258709e-1 4.780373809975e-1 5.006885223286e-1 1.619106837722e-1 4.893379823275e-1 4.651869584001e-2 3.230278791327e-2 5.610634397037e-3 2.642571070124e-2 4.789078624131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020457563469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924791270435e-1 5.091565770036e-1 4.576826553697e-1 7.586433237568e-1 4.540207897431e-1 4.813600143774e-1 1.892463420008e-1 5.158951319469e-1 4.507270765746e-2 2.497049329078e-2 4.755322946520e-3 3.550915577384e-2 5.166592255859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984926859948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856273287543e-1 5.925119614031e-1 3.804061663172e-1 5.857469535721e-1 3.763033416207e-1 5.534999269456e-1 2.967349841938e-1 5.232371431461e-1 5.165141332826e-2 6.379054003984e-2 5.980265044431e-2 6.008565280791e-2 5.552879737465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023781091897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.069505038354e-1 5.011849842026e-1 4.411190138730e-1 7.545253101428e-1 4.743405282539e-1 5.072450029349e-1 1.917075916457e-1 4.827736145376e-1 4.824986301840e-2 3.440158605853e-2 6.210576335308e-3 2.584334063221e-2 4.922917642652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005112376558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987324534986e-1 5.220484594376e-1 4.523194497703e-1 7.234794799498e-1 4.935663605142e-1 5.065773406458e-1 1.709515548736e-1 4.795895000899e-1 4.509131137036e-2 3.174817079655e-2 8.247928020524e-3 2.487554200828e-2 4.788482558261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032426451352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.649854469309e-1 5.993322260608e-1 3.810719177875e-1 5.718824189858e-1 3.646196835118e-1 5.059661426189e-1 3.459967215004e-1 5.390788811939e-1 5.116129039188e-2 8.658480140092e-2 8.371034720721e-2 9.371677736947e-2 4.431979639268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975300889435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927295844496e-1 5.401152813954e-1 5.143077155135e-1 6.559925333557e-1 4.446988156693e-1 4.631381412765e-1 1.804979772701e-1 5.164779648171e-1 4.742134140731e-2 2.218545203336e-2 1.538598648804e-2 3.802506051747e-2 4.432503524212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001579155875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782372987166e-1 5.165175090026e-1 4.465867154268e-1 7.557461166740e-1 4.453126447215e-1 5.023839569726e-1 1.857813612476e-1 5.063330998307e-1 4.844454805546e-2 3.204767531439e-2 3.655889722975e-3 3.180815133764e-2 4.872418885181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991539851421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742192695510e-1 5.213101397518e-1 4.451388921117e-1 7.468711287344e-1 4.367691962822e-1 5.115174660139e-1 1.787300699240e-1 5.107901484406e-1 4.825465565431e-2 3.238914966205e-2 2.213498621823e-3 3.630965476953e-2 4.702658190347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002702003373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936620587928e-1 5.097234027248e-1 4.472177129817e-1 7.672068895485e-1 4.587629892598e-1 4.876597144545e-1 1.770624359897e-1 4.984179940004e-1 4.451403078688e-2 3.069952268451e-2 3.169185832177e-3 3.429253540682e-2 5.031353091011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987108261481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808476681298e-1 5.202503364296e-1 4.509319770871e-1 7.360106557720e-1 4.453109460856e-1 4.967346134661e-1 1.782594924212e-1 5.127225624347e-1 4.505055779159e-2 3.365998235032e-2 2.469528407598e-3 3.562946205808e-2 4.923047904692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015485688770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954889993279e-1 5.082363926840e-1 4.432014481244e-1 7.650536961752e-1 4.719564996599e-1 5.050566045223e-1 1.797378420116e-1 4.867473232821e-1 4.647244872250e-2 3.205189782630e-2 5.705304514866e-3 2.723829413397e-2 4.853893778484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018300800261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839243629596e-1 5.127772392398e-1 4.378879369202e-1 7.455791086848e-1 4.593238562895e-1 5.150157738782e-1 1.949102607158e-1 5.015419794993e-1 4.874727018372e-2 3.556688979278e-2 5.198860410006e-3 2.959111115145e-2 4.823615053554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024250628536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866773425316e-1 5.115301928752e-1 4.723468218964e-1 7.684414089664e-1 4.454912154538e-1 4.679938962349e-1 1.838664326621e-1 5.246163432023e-1 4.553870878702e-2 2.552503937696e-2 4.285688725247e-3 3.726227558906e-2 5.067526223510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987374725007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957853267216e-1 5.851454584326e-1 3.903079722437e-1 5.815098711248e-1 4.017678562951e-1 5.434653842231e-1 2.903692743070e-1 5.161594473494e-1 4.973244658384e-2 6.057749813012e-2 6.135940581370e-2 5.726064382198e-2 5.393413995997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982014517146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942565516137e-1 5.868435904820e-1 3.860962699817e-1 5.862245262720e-1 3.902393397895e-1 5.471698474494e-1 2.824766711951e-1 5.259081240711e-1 5.022411506711e-2 6.000883271738e-2 6.223951036924e-2 5.717589090457e-2 5.315124723277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977286147219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858693974812e-1 5.863895218175e-1 3.728488443206e-1 5.951951603580e-1 3.924914032878e-1 5.567545242288e-1 2.931304613620e-1 5.117647087426e-1 5.138613987440e-2 6.390301100458e-2 5.991850346483e-2 5.282655342541e-2 5.480791785107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969973666898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954026840661e-1 5.859480704386e-1 3.935221867208e-1 5.771145162160e-1 3.851610780478e-1 5.440194850350e-1 2.983809080774e-1 5.077621055307e-1 5.348166106350e-2 5.853945805577e-2 6.238981705833e-2 5.750994157296e-2 5.074175501490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038890905597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988666970578e-1 5.098427397208e-1 4.803925771405e-1 7.704734996525e-1 4.817402719946e-1 4.719290290360e-1 1.766768523243e-1 4.868604752772e-1 4.703732740569e-2 2.724393206645e-2 9.096450094528e-3 3.009004161942e-2 4.864101220748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999454698536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642554727298e-1 5.224906529960e-1 4.388366235924e-1 7.396174778548e-1 4.434138648442e-1 5.048951902864e-1 1.971647352006e-1 5.171534701260e-1 4.694045804512e-2 3.474309812514e-2 2.116152818837e-3 3.882695110518e-2 4.900055081158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998530955286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.690355981763e-1 5.219197538952e-1 4.502525190925e-1 7.425867937718e-1 4.290028815344e-1 5.127749763087e-1 1.871950301082e-1 5.161183834293e-1 4.921737394822e-2 3.545094759215e-2 2.105070424611e-3 3.579650599170e-2 4.707512101271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009605561739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004828920301e-1 5.088939435077e-1 4.451011376578e-1 7.534415136961e-1 4.775496739635e-1 5.074518959170e-1 1.828113847559e-1 4.716042250828e-1 4.907003902722e-2 3.407393143818e-2 6.766794750122e-3 2.769743541890e-2 4.466069449365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012305866176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919519508907e-1 5.105486020677e-1 4.550261917681e-1 7.655106446953e-1 4.645075641365e-1 5.027471121222e-1 1.819836296350e-1 4.782378700124e-1 4.861200855027e-2 3.296706336800e-2 5.679790914181e-3 2.868646583346e-2 4.584697218248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972773990859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817213520433e-1 5.957778751009e-1 3.747987768533e-1 5.782891593839e-1 3.809448886333e-1 5.583351516822e-1 2.833210530158e-1 5.398852042335e-1 5.022165595868e-2 5.943472936665e-2 6.485458668521e-2 5.278094105012e-2 5.240861685256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001977259431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766255021564e-1 5.172058777122e-1 4.540743294893e-1 7.546805844966e-1 4.389046199925e-1 5.080203198331e-1 1.841854625206e-1 5.013996319326e-1 4.991734246739e-2 3.679372120667e-2 2.397525164523e-3 3.242075060334e-2 4.535159185559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002959059011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790494220057e-1 5.161291442091e-1 4.455734901643e-1 7.625224569645e-1 4.478789344559e-1 5.015188752356e-1 1.778163602511e-1 5.076305419254e-1 4.700707543968e-2 3.266114603862e-2 2.568059323148e-3 3.488317376200e-2 4.772037923570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992466403060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860160425089e-1 5.169631196219e-1 4.454014891753e-1 7.609420838759e-1 4.534575402554e-1 5.037381849138e-1 1.651486269740e-1 4.964194506472e-1 4.695391090450e-2 3.469874214290e-2 1.731963732024e-3 3.347127023984e-2 4.752397806784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002631943931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747263240645e-1 5.190662670160e-1 4.412944707475e-1 7.571263788865e-1 4.399868898094e-1 5.121896648057e-1 1.804059185061e-1 5.118892748449e-1 4.831382245012e-2 3.571768402361e-2 1.978484541130e-3 3.243335385329e-2 4.750341038210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995047232022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771457411105e-1 5.203972322762e-1 4.452652439714e-1 7.511612191618e-1 4.425160073824e-1 5.075404441744e-1 1.724324562765e-1 5.102239638284e-1 4.779235979971e-2 3.703739027378e-2 1.702896183180e-3 3.416272670150e-2 4.766955088187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997150602359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826448178206e-1 5.166752205064e-1 4.505333817140e-1 7.630567410041e-1 4.419055881610e-1 5.041270885779e-1 1.677047944843e-1 5.065283514478e-1 4.755720086789e-2 3.406504294280e-2 2.066893408618e-3 3.350820724440e-2 4.677727417908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989062260276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866615569030e-1 5.158016950574e-1 4.350283645980e-1 7.574037016144e-1 4.487466573824e-1 5.145327682382e-1 1.653653382419e-1 5.015337950716e-1 4.862729761138e-2 3.541146899733e-2 1.686066767743e-3 3.191012607032e-2 4.635342372266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983551288605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851304604112e-1 5.198073808558e-1 4.481143426970e-1 7.208092918691e-1 4.441835045546e-1 5.156818132825e-1 1.855822643359e-1 4.970141986883e-1 5.113363086764e-2 3.733501481043e-2 2.575542727247e-3 3.147616912930e-2 4.470767437557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005228515254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987699193686e-1 5.084623697421e-1 4.665159289721e-1 7.530489871278e-1 4.399429775674e-1 4.785363968511e-1 1.790017491140e-1 5.190300872016e-1 4.639597078615e-2 2.648449115686e-2 5.709097994861e-3 3.507118444553e-2 4.825935492606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000821929884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724514236312e-1 5.194117383799e-1 4.377265276836e-1 7.601264319857e-1 4.475890394468e-1 5.109421226966e-1 1.806428336645e-1 5.061861294103e-1 4.744235488799e-2 3.427745472844e-2 1.834531271992e-3 3.446104182261e-2 4.773030027469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994045908014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766803374963e-1 5.195244205387e-1 4.396362488500e-1 7.533452184998e-1 4.444679655234e-1 5.082210500737e-1 1.808995967987e-1 5.079245252520e-1 4.752752514539e-2 3.389855705409e-2 2.511977949537e-3 3.150615226257e-2 4.790233256946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012128916186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907920805056e-1 5.117034986627e-1 4.841527624316e-1 7.445353674779e-1 4.537394692584e-1 4.654717803149e-1 1.885922871353e-1 5.122653768732e-1 4.629456785988e-2 2.484426973069e-2 6.392621795517e-3 3.515982847050e-2 4.818500566942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991413577948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701926624904e-1 5.222223134831e-1 4.390942281908e-1 7.470415607136e-1 4.384859932936e-1 5.144223480767e-1 1.820230734143e-1 5.113615470774e-1 4.823614022014e-2 3.557964324841e-2 2.749556151397e-3 3.305232405907e-2 4.695218752935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994329443315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761482289379e-1 5.204399938579e-1 4.453485465724e-1 7.506326017927e-1 4.392517859473e-1 5.045781933230e-1 1.783927311977e-1 5.150938934362e-1 4.717214912347e-2 3.253104956597e-2 2.335959639918e-3 3.398856878079e-2 4.841574114001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998440181682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793217409233e-1 5.185416790481e-1 4.497209809536e-1 7.583689233464e-1 4.501376555323e-1 5.006733660718e-1 1.747464491680e-1 5.009675032866e-1 4.808929099847e-2 3.303517277038e-2 2.611625487904e-3 3.507307463912e-2 4.715271945570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015136116779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102832879730e-1 5.026263585328e-1 4.748914998795e-1 7.629825566965e-1 4.498879905844e-1 4.750082445088e-1 1.714276146773e-1 5.085252794809e-1 4.618371196369e-2 2.498871960913e-2 5.953532381068e-3 3.486459180703e-2 4.751272868513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992065435721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873792006608e-1 5.148340171383e-1 4.452234065129e-1 7.622050209061e-1 4.502261838704e-1 5.033692306167e-1 1.687800210502e-1 5.001163185305e-1 4.681667419880e-2 3.320205866760e-2 1.903649967675e-3 3.100902187144e-2 4.700063172940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990733834678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807380375452e-1 5.171728738864e-1 4.392149355057e-1 7.555435655453e-1 4.401900739449e-1 5.099436947081e-1 1.766583442292e-1 5.099179657075e-1 4.752052618460e-2 3.241337282211e-2 2.264465255819e-3 3.199108821318e-2 4.716489112999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003252273638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796111291369e-1 5.180254609351e-1 4.512524889482e-1 7.531375861166e-1 4.448199587377e-1 5.061775697984e-1 1.746067680229e-1 5.070437946582e-1 4.857186453405e-2 3.382899787468e-2 1.985144332461e-3 3.674226964773e-2 4.744924089474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018837629720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047464900050e-1 5.039574338314e-1 4.681065637496e-1 7.626363522455e-1 4.537967067209e-1 4.775811279614e-1 1.781400636857e-1 5.108405555613e-1 4.599270512999e-2 2.512381138184e-2 5.114953140975e-3 3.471709064475e-2 4.808377566194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992566730927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809543835723e-1 5.181711371923e-1 4.506303277395e-1 7.536386018033e-1 4.436474686177e-1 4.992584305290e-1 1.729950785171e-1 5.087729089749e-1 4.740819277342e-2 3.415407297671e-2 2.537160157608e-3 3.309681991106e-2 4.730214816206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994885379204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721783841714e-1 5.210847358611e-1 4.356835888240e-1 7.490826069678e-1 4.381861806294e-1 5.159207805457e-1 1.800768774503e-1 5.179552843651e-1 4.763491898415e-2 3.341670909354e-2 1.766180385173e-3 3.364878656768e-2 4.825034535884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991748480659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789725916502e-1 5.184192596559e-1 4.487574594578e-1 7.546835131832e-1 4.412117359149e-1 5.011288042821e-1 1.764615548447e-1 5.080708311244e-1 4.762102260192e-2 3.355694048698e-2 2.693303900336e-3 3.325798314834e-2 4.691348040845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000794758157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711274173609e-1 5.203304013339e-1 4.499693460353e-1 7.479802455873e-1 4.418438719021e-1 5.114316011602e-1 1.887448142889e-1 5.018758473864e-1 4.996144786375e-2 3.637266159580e-2 2.651285992306e-3 3.293784488015e-2 4.556797276990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008665596689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958841360184e-1 5.095477438679e-1 4.624622204075e-1 7.643776861241e-1 4.455262149154e-1 4.805783925486e-1 1.760577526454e-1 5.135593806760e-1 4.690111440856e-2 2.649878924421e-2 5.056968860326e-3 3.392522498872e-2 4.828997198404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997973890156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784202380695e-1 5.187101576078e-1 4.459467800443e-1 7.546101563974e-1 4.477364702339e-1 5.072831662009e-1 1.754737111904e-1 5.047701160303e-1 4.822613671539e-2 3.302443374171e-2 2.319935920367e-3 3.464520565035e-2 4.680738235336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990527950717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828455975318e-1 5.176539194882e-1 4.482703545774e-1 7.592486836070e-1 4.433592277255e-1 5.055483143307e-1 1.680312951009e-1 5.031491397237e-1 4.797030744152e-2 3.360203432841e-2 1.848139495875e-3 3.253521053864e-2 4.646572682712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003005623795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704049518501e-1 5.212671806782e-1 4.398856888470e-1 7.507719202283e-1 4.336372065931e-1 5.083064464607e-1 1.872135748245e-1 5.214261317739e-1 4.706779574365e-2 3.698244670679e-2 1.721682494303e-3 3.517063935853e-2 4.914995823548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995558752374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781180194476e-1 5.187133264584e-1 4.479184974170e-1 7.535719913859e-1 4.421701103891e-1 4.985194727776e-1 1.766742986605e-1 5.124309853252e-1 4.627183338134e-2 3.381414960338e-2 2.272190004870e-3 3.691822970790e-2 4.816564781525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995281992646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771354098404e-1 5.191908529533e-1 4.490817930063e-1 7.563354148125e-1 4.357338972192e-1 5.040784063341e-1 1.766999195987e-1 5.101595632935e-1 4.772071050407e-2 3.385515413255e-2 2.012967707631e-3 3.603074395857e-2 4.724715928554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011289267352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888731645674e-1 5.110595565815e-1 4.314784135351e-1 7.508732612034e-1 4.753608469616e-1 5.189403608281e-1 1.923607637747e-1 4.796928444227e-1 4.798240698721e-2 3.458132226043e-2 5.298976085649e-3 2.747292000144e-2 4.731443014243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993359730049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030140231421e-1 5.761546494490e-1 4.012642844738e-1 5.913828865760e-1 4.004238266015e-1 5.368584720880e-1 2.982544353594e-1 5.033307799393e-1 5.102024379561e-2 5.931065240956e-2 6.427947432999e-2 5.523448168749e-2 5.283152019721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009045096115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924373179987e-1 5.113876224246e-1 4.564670666550e-1 7.534421207102e-1 4.381756435280e-1 4.874252953870e-1 1.834219354358e-1 5.212370093244e-1 4.656151251045e-2 2.616082589294e-2 4.793819898054e-3 3.867675220300e-2 4.885817414644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023182083226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915020220691e-1 5.106023088601e-1 4.878325928241e-1 7.765418954580e-1 4.395774084028e-1 4.588396222270e-1 1.752378865057e-1 5.188667893353e-1 4.591926195064e-2 2.593834527566e-2 4.811186488816e-3 3.889975423185e-2 4.861300959677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992245219608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968327089889e-1 5.793715576654e-1 3.978352837260e-1 5.837388437629e-1 4.012355084297e-1 5.370284205382e-1 3.035604542904e-1 5.077118725180e-1 5.095934062914e-2 6.260660888546e-2 6.224575639234e-2 5.416426520067e-2 5.495459858115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018415734071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041090281111e-1 5.047283297231e-1 4.424310044637e-1 7.665487856924e-1 4.809616455603e-1 5.088794766271e-1 1.803981914902e-1 4.717095922129e-1 4.766819429800e-2 3.311918797974e-2 5.941677205823e-3 2.564722410918e-2 4.627339659765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008504024500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878087805691e-1 5.124436864840e-1 4.521876757309e-1 7.494833252539e-1 4.451767347397e-1 5.078925289940e-1 1.877264563696e-1 5.021885051437e-1 4.814681225430e-2 3.297016686728e-2 5.374636856498e-3 2.912794337702e-2 4.797677186033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997202021500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750460450798e-1 5.195736140919e-1 4.346524218535e-1 7.528535407126e-1 4.560174656595e-1 5.107200314368e-1 1.777878671262e-1 5.048082763133e-1 4.660326663359e-2 3.407363482621e-2 2.492743723048e-3 3.328166112706e-2 4.929145291647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990083299325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842744236529e-1 5.167319832012e-1 4.420071879097e-1 7.607529409358e-1 4.592277732013e-1 5.009940792745e-1 1.667732285432e-1 4.967622664324e-1 4.571128285380e-2 3.307813767930e-2 2.509706834281e-3 3.314790983337e-2 4.811237897321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018596637980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978824529547e-1 5.075737978501e-1 4.636405471142e-1 7.636271051752e-1 4.453873816567e-1 5.077039841089e-1 1.787030088703e-1 4.908291812668e-1 5.021742869811e-2 3.400937228157e-2 4.644601427794e-3 2.847532024025e-2 4.590245633521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.067751169776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899298505713e-1 5.179156385315e-1 4.971774026285e-1 8.146250898565e-1 5.334532466256e-1 4.757596396378e-1 1.525983676175e-1 4.233919886206e-1 4.977306148917e-2 3.083048506413e-2 1.081110079764e-2 2.524975817842e-2 4.623554015744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999426645541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817473853942e-1 5.873432989147e-1 3.837132413166e-1 5.499932368126e-1 4.119238564920e-1 5.216020879253e-1 3.178977771502e-1 5.464796908451e-1 5.555521221414e-2 5.925920957720e-2 6.730168049540e-2 6.666314471458e-2 4.994682368881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974627138485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002876774118e-1 5.845838786925e-1 3.971125109342e-1 5.771329607001e-1 3.983109772173e-1 5.155896351498e-1 2.812403941070e-1 5.503524021233e-1 5.420095101918e-2 5.187350579650e-2 5.837566571319e-2 5.830480810012e-2 4.726177152002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024694232583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927963346197e-1 5.095634801326e-1 4.543103443869e-1 7.528462137400e-1 4.619233416423e-1 5.109774289211e-1 1.890816735481e-1 4.859287214412e-1 5.026753506317e-2 3.595965457125e-2 4.944230205494e-3 2.914757324629e-2 4.694770106504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039991800806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063511356486e-1 5.736299996763e-1 3.860326218372e-1 6.187976670904e-1 3.757531711555e-1 5.449470982799e-1 3.037118343586e-1 5.254554403518e-1 5.396943605139e-2 6.841499026231e-2 6.259710835469e-2 6.052111963819e-2 5.981017810160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966869745419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992504858507e-1 5.834002678473e-1 3.922978029717e-1 5.554685151535e-1 4.108044355922e-1 5.417130696440e-1 2.958233335999e-1 5.115861251611e-1 4.760231958211e-2 5.691229268465e-2 6.556226598860e-2 5.317734986797e-2 5.327148147495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021651508931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960420908029e-1 5.090898385187e-1 4.733837331688e-1 7.694373035491e-1 4.592361612607e-1 4.712289516478e-1 1.746965084452e-1 5.058294122064e-1 4.589825194969e-2 2.643054481210e-2 5.426618149641e-3 3.553564890220e-2 4.941644551820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994149853270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734343193750e-1 5.201014188159e-1 4.510400490989e-1 7.508536153241e-1 4.387966937369e-1 5.021645155869e-1 1.838810221237e-1 5.078680193038e-1 4.785979693603e-2 3.208144763000e-2 3.151080813355e-3 3.613690612578e-2 4.678096840007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012951490353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.802241687451e-1 5.905240841758e-1 3.689498730320e-1 5.739659180385e-1 4.115521895767e-1 5.592206874255e-1 3.081680772559e-1 5.182854259209e-1 4.936714936654e-2 6.694403216423e-2 7.265380502007e-2 5.777627678926e-2 5.531980284232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969213021120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027901393808e-1 5.838298914854e-1 3.948397031025e-1 6.019722985955e-1 3.737021484608e-1 5.408099054382e-1 2.793287717123e-1 5.261421843072e-1 5.110630110830e-2 5.663214544714e-2 5.177748467946e-2 5.395195671708e-2 5.233009068567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018648405996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908546174859e-1 5.079941530582e-1 4.751265557934e-1 7.508316713166e-1 4.437226860914e-1 4.694755738825e-1 1.952608232698e-1 5.208476576210e-1 4.633262949585e-2 2.734379154432e-2 7.188572519551e-3 3.524586172486e-2 4.842381219294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993935963031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761968077053e-1 5.196628213444e-1 4.402411938230e-1 7.511722379201e-1 4.406520145716e-1 5.085673246134e-1 1.799461862799e-1 5.126438584622e-1 4.737223000907e-2 3.333608863415e-2 2.882143289937e-3 3.385950151665e-2 4.740355486169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994431358666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860836181470e-1 5.928640274940e-1 3.811858535466e-1 5.897458535259e-1 3.786124441819e-1 5.500606093998e-1 2.892097603456e-1 5.354792432957e-1 4.925140946779e-2 6.282652811367e-2 6.676147163324e-2 5.704200753134e-2 5.530853198321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033855268260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985248618540e-1 5.102690275566e-1 4.561915918487e-1 7.733112685730e-1 5.137919694767e-1 5.083939161035e-1 1.727441544213e-1 4.441153027554e-1 4.898103751372e-2 3.122964956962e-2 9.036885489640e-3 2.102362268249e-2 4.624198041516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994519586050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.695491512703e-1 5.220691049745e-1 4.471281152684e-1 7.338980075201e-1 4.388710210971e-1 5.186522397648e-1 1.949273189388e-1 5.007285161203e-1 5.138710586349e-2 3.700349179231e-2 2.996894238351e-3 3.242159431599e-2 4.488702488510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989996022007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692745764608e-1 5.232496915384e-1 4.516517060468e-1 7.463630610547e-1 4.292244077706e-1 5.081435863665e-1 1.806472491674e-1 5.148424955031e-1 4.874874412187e-2 3.506439353514e-2 2.621543454404e-3 3.371761550455e-2 4.644695148291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024129827861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067529500814e-1 5.051248901011e-1 4.579305160580e-1 7.409185710939e-1 4.748514582140e-1 5.148867031545e-1 1.894438301632e-1 4.732397441341e-1 5.056155554069e-2 3.110577319961e-2 8.872207019092e-3 2.522845933460e-2 4.521316976731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972801001155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880533195527e-1 5.903572313882e-1 3.745511402867e-1 5.902847789953e-1 3.916869822855e-1 5.591352129761e-1 2.848138422416e-1 5.141742967651e-1 5.163725440889e-2 6.079372056956e-2 5.831160764804e-2 5.554160246213e-2 5.346001157537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022588509019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888530711889e-1 5.094194221161e-1 4.616396818738e-1 7.617426592499e-1 4.426722052833e-1 4.791762694498e-1 1.928114461661e-1 5.221032941214e-1 4.502712819209e-2 2.633005173966e-2 5.252393431822e-3 3.688491717020e-2 5.067596903584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012796032654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828228281420e-1 5.124624818525e-1 4.537066738765e-1 7.509870917585e-1 4.361400699514e-1 5.123757366505e-1 1.946936279192e-1 5.040718192374e-1 4.982934115943e-2 3.512046962683e-2 4.275487059630e-3 3.043228529571e-2 4.587812012422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012851181703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912956580430e-1 5.104512189082e-1 4.623633662309e-1 7.661702700326e-1 4.542786990543e-1 4.964775586574e-1 1.807812704192e-1 4.896532255917e-1 4.773137347909e-2 3.225974081585e-2 5.511411991772e-3 2.912799658054e-2 4.674939189825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003238863645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870288360502e-1 5.876031532847e-1 3.833418439774e-1 5.912903691132e-1 3.802156396561e-1 5.034444073660e-1 2.960607072836e-1 5.782889722977e-1 5.449282066160e-2 5.108736196815e-2 6.869448223384e-2 6.971759412381e-2 5.197267562876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986569753328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052940490781e-1 5.791664959183e-1 3.802778560931e-1 6.125450176872e-1 4.014057605969e-1 4.914400408817e-1 2.828257374999e-1 5.539993826113e-1 5.639643676847e-2 5.586786886227e-2 5.664587690730e-2 6.043933093914e-2 5.026589948404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006497851980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845868172625e-1 5.137216696998e-1 4.526674509941e-1 7.475143283803e-1 4.436305773570e-1 5.114111139402e-1 1.902969163442e-1 4.986167981469e-1 4.865038733913e-2 3.418296541512e-2 4.483495200181e-3 3.022845991432e-2 4.650687198579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007769485771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001590841977e-1 5.098735609150e-1 4.780821706479e-1 7.424403205003e-1 4.468099576768e-1 4.720086751551e-1 1.809526452566e-1 5.160058957313e-1 4.631883975976e-2 2.542430578410e-2 5.655548509026e-3 3.577148155256e-2 4.826700008489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999043194087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813121335225e-1 5.176145721222e-1 4.382785838009e-1 7.616639401587e-1 4.565836980093e-1 5.053109380526e-1 1.750224846358e-1 4.978340981596e-1 4.678880183751e-2 3.334951858182e-2 2.346347049076e-3 3.446835809551e-2 4.846972006151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991576875485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731199733023e-1 5.214284501592e-1 4.445275697398e-1 7.431208128437e-1 4.429187492842e-1 5.016267188152e-1 1.826155212207e-1 5.152340414676e-1 4.569723258668e-2 3.314629372140e-2 2.728651995983e-3 3.645480869023e-2 4.895805165806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013444793352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872088548376e-1 5.089160599462e-1 4.634775192049e-1 7.830851256095e-1 4.442433888182e-1 4.760413359101e-1 1.790030025278e-1 5.103600943123e-1 4.621915065909e-2 2.699177844387e-2 3.745743268459e-3 3.523009100587e-2 4.892264880834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991826721014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838675148163e-1 5.173631488065e-1 4.517562955679e-1 7.538967571698e-1 4.448797543878e-1 5.039496190160e-1 1.727209339069e-1 4.994941195695e-1 4.842653377180e-2 3.376744043973e-2 2.377815729851e-3 3.296407084928e-2 4.636271698290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993729667064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807384829954e-1 5.179122853071e-1 4.468561408246e-1 7.591922339041e-1 4.429853846844e-1 4.992456321740e-1 1.751350433038e-1 5.088631226505e-1 4.748413428571e-2 3.226128414349e-2 2.371249009413e-3 3.299830203363e-2 4.768637174796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990575832842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757537385681e-1 5.211941725786e-1 4.451329039849e-1 7.482249838284e-1 4.401305039310e-1 5.050335717907e-1 1.732072435438e-1 5.157900320407e-1 4.660419934663e-2 3.324894657933e-2 1.792709508698e-3 3.643512351147e-2 4.802770362976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999130098458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794750219117e-1 5.167952911755e-1 4.492240963802e-1 7.640316764593e-1 4.384461899258e-1 5.041243786244e-1 1.738345773874e-1 5.104581463667e-1 4.688155781587e-2 3.319836251522e-2 1.665351410788e-3 3.338980788155e-2 4.760564060374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015529139429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908031525228e-1 5.122202686693e-1 4.622817170042e-1 7.430022646861e-1 4.481862005743e-1 5.116124314625e-1 1.841828583007e-1 4.968872197682e-1 5.040264918615e-2 3.578291122620e-2 4.857967502359e-3 2.892601243462e-2 4.638348609162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992656529546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772210007337e-1 5.188453275098e-1 4.355183960943e-1 7.606194468074e-1 4.555103102716e-1 5.135456071522e-1 1.765128750934e-1 4.908176927633e-1 4.825846374249e-2 3.607641946200e-2 2.539045713507e-3 3.084927099496e-2 4.634267320762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021364911592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946108513153e-1 5.094630217545e-1 4.583046514307e-1 7.496083986869e-1 4.868290679390e-1 5.055091504623e-1 1.879728243435e-1 4.677679027343e-1 4.750070207168e-2 3.216180274820e-2 7.020437525230e-3 2.811794255325e-2 4.649815802701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005969732202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.689720401963e-1 6.001844420547e-1 3.872194366224e-1 5.802087493899e-1 3.629460720915e-1 5.341181985886e-1 3.064916798449e-1 5.684844695550e-1 5.742547731044e-2 6.172244016431e-2 6.464314291685e-2 6.362781292588e-2 4.992577054094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018078480187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905978499181e-1 5.132656730995e-1 4.656623283880e-1 7.453713117653e-1 4.623487192278e-1 5.031442974289e-1 1.908116293154e-1 4.843360606252e-1 4.817966950340e-2 3.346518589195e-2 6.065203096242e-3 2.778681841703e-2 4.704373350989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003463759085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981294340084e-1 5.788746605906e-1 4.073086604022e-1 5.866764821673e-1 3.874728094540e-1 4.921117403599e-1 3.013698254851e-1 5.610116679942e-1 5.465224564472e-2 5.344191730683e-2 6.614991608056e-2 6.766366952802e-2 4.860073006309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999356574029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062218530948e-1 5.770545102264e-1 4.011192593554e-1 6.013593790133e-1 3.761828151587e-1 4.967751817924e-1 2.943935998559e-1 5.673945173335e-1 5.566012135181e-2 5.826314699483e-2 5.760777354083e-2 5.625872718757e-2 5.106568912370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026775568381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841382269349e-1 5.127853770710e-1 4.678855435598e-1 7.661135034155e-1 4.859451335187e-1 4.974515981808e-1 1.869216173756e-1 4.633981292647e-1 4.800706737322e-2 3.242999449101e-2 7.471719021480e-3 2.851165671152e-2 4.571600146256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991345916506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796230735843e-1 5.183132689454e-1 4.387154399995e-1 7.552764591551e-1 4.387170735209e-1 5.134775452366e-1 1.739242764727e-1 5.109677911526e-1 4.803995576425e-2 3.317004703781e-2 1.842187956865e-3 3.220071524205e-2 4.707808243761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991177198548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743552037809e-1 5.203501646465e-1 4.309435637530e-1 7.502402635774e-1 4.442554347243e-1 5.143354072660e-1 1.823595651219e-1 5.098537141118e-1 4.643120663941e-2 3.301827925066e-2 2.503211510613e-3 3.363053860230e-2 4.890064556324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990450495168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799294745609e-1 5.203943044971e-1 4.418006700009e-1 7.507747166773e-1 4.470737093444e-1 5.056090475134e-1 1.749208397474e-1 5.058506484613e-1 4.605920263044e-2 3.338583790683e-2 2.255152223862e-3 3.359842927367e-2 4.879846233077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990643122951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742294624064e-1 5.206669194274e-1 4.432423240857e-1 7.476845192386e-1 4.370281603551e-1 5.127293259265e-1 1.819048336544e-1 5.083800564136e-1 4.846816664849e-2 3.395979705027e-2 2.445651757594e-3 3.350961949203e-2 4.639428649455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993119137691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704309465550e-1 5.216350766680e-1 4.363981942115e-1 7.514651456541e-1 4.339032010710e-1 5.137677504578e-1 1.806846487240e-1 5.202497347316e-1 4.729465328871e-2 3.327475031360e-2 1.929814586198e-3 3.384894151804e-2 4.823627991182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996277151558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750300113855e-1 5.196177156100e-1 4.339941403436e-1 7.536984252416e-1 4.447443340418e-1 5.186996385174e-1 1.782474222735e-1 5.093583329370e-1 4.785936330065e-2 3.354495691025e-2 1.684512418178e-3 3.241055107223e-2 4.738774750560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995331535134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790210279986e-1 5.177484888458e-1 4.437142533201e-1 7.578309808717e-1 4.428451408375e-1 5.078853834611e-1 1.790646841777e-1 5.033453549133e-1 4.832737529701e-2 3.331624157198e-2 2.499135034540e-3 3.328660930708e-2 4.644685949749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017137119646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996169319041e-1 5.085038677585e-1 4.858962771538e-1 7.534042074813e-1 4.514777792740e-1 4.620344860523e-1 1.830668095229e-1 5.123447223304e-1 4.560077295389e-2 2.374971801196e-2 6.504185301471e-3 3.627351084022e-2 4.866385106144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001380629484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736692341494e-1 5.194240999408e-1 4.322054757408e-1 7.461092984182e-1 4.330154970208e-1 5.237444744209e-1 1.891695273600e-1 5.142895911241e-1 4.950309360420e-2 3.596191595643e-2 3.799827992445e-3 3.384958113311e-2 4.663901262321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992568865798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772500331403e-1 5.187265831656e-1 4.411690786629e-1 7.466489643659e-1 4.362052932058e-1 5.108597943306e-1 1.833694210992e-1 5.113203427829e-1 4.821325798942e-2 3.471441275211e-2 3.182699871939e-3 3.404430533865e-2 4.686467909263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024880090175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937433066047e-1 5.130694153418e-1 4.534389646109e-1 7.536661288089e-1 4.830574393298e-1 5.028901506010e-1 1.827820962368e-1 4.775226663234e-1 4.783467833886e-2 3.341531105803e-2 6.877253454720e-3 2.939320885545e-2 4.718947061070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961240924455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819164901101e-1 5.932707157372e-1 3.898708654807e-1 5.568910827865e-1 4.124942483182e-1 5.386953020577e-1 2.876315510689e-1 5.300127018115e-1 4.700957558573e-2 6.676076116542e-2 4.937117903695e-2 4.926175846674e-2 5.805469282939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011131407841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.618824514104e-1 5.223441367106e-1 4.454298543497e-1 7.559016154802e-1 4.260204575978e-1 5.138904594854e-1 1.941288999567e-1 5.224450423777e-1 4.863076278633e-2 3.480636757322e-2 1.963035210437e-3 3.522979933700e-2 4.845852556571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983054698379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716700967379e-1 5.325742914976e-1 4.489860064644e-1 7.047102258432e-1 4.165174157639e-1 4.905422884255e-1 2.003466838830e-1 5.474379552771e-1 4.560307917820e-2 2.713038413444e-2 8.951142277916e-3 3.815368594423e-2 5.043144295168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.956824408271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.784876205307e-1 6.067351086080e-1 3.808423528870e-1 5.562205404222e-1 3.854934973176e-1 5.620091464582e-1 2.671525676532e-1 5.476627633970e-1 5.317654152798e-2 5.117648600877e-2 5.912742953558e-2 5.901715119131e-2 4.972320273336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046734665403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962354692837e-1 5.030221203069e-1 4.843306696800e-1 8.060223214686e-1 4.698864498010e-1 4.589673228614e-1 1.746729479937e-1 4.912746771444e-1 4.641810214822e-2 2.856713749503e-2 7.934507798182e-3 2.945369658371e-2 4.994924283841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014356703622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894075303799e-1 5.104008499128e-1 4.481035124119e-1 7.773292751379e-1 4.540622002146e-1 5.039354814122e-1 1.729007020877e-1 4.914684492328e-1 4.843854229348e-2 3.648854237559e-2 3.632354894912e-3 3.072702180516e-2 4.746224146296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995431909810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845735719140e-1 5.155291761858e-1 4.464303496403e-1 7.612298875015e-1 4.468148573434e-1 5.016570008526e-1 1.694532614023e-1 5.042377039017e-1 4.673547198623e-2 3.315642055538e-2 1.929301552058e-3 3.671303577144e-2 4.697187120286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987610327448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759880955752e-1 5.225695140380e-1 4.527827703175e-1 7.260764548318e-1 4.450973484115e-1 4.992206202272e-1 1.825044411792e-1 5.125399191693e-1 4.702461172036e-2 3.386157195994e-2 2.110381265951e-3 3.973672058515e-2 4.809787816688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001471017539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822634127075e-1 5.141788840955e-1 4.566422866402e-1 7.668263837717e-1 4.356191561288e-1 4.973257316081e-1 1.831228555342e-1 5.036647269031e-1 4.861150177284e-2 3.168568612951e-2 3.164933369143e-3 3.206511725311e-2 4.630034162555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.915817268370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.261960332114e-1 5.777053653701e-1 3.994042001618e-1 5.722762820206e-1 4.335856494814e-1 5.392873532109e-1 2.269524953141e-1 5.216859227923e-1 4.537426206675e-2 5.030363671332e-2 3.354868231119e-2 3.741933841452e-2 5.207804730115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.923804823466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.701738076280e-1 6.090891158615e-1 3.995465890424e-1 5.488525721440e-1 3.908373083708e-1 5.408504284094e-1 2.680364013729e-1 5.345167216575e-1 5.219418669923e-2 5.160263918249e-2 5.319890477029e-2 5.756724686758e-2 4.733890146021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997544196551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859471869044e-1 5.280450528948e-1 4.797160377278e-1 7.179495749289e-1 4.393945623987e-1 4.684590326978e-1 1.837933140528e-1 5.253423797505e-1 4.577668785500e-2 2.711445106267e-2 1.024244458682e-2 3.721728801270e-2 4.854618367824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000295564711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880130207027e-1 5.123218834436e-1 4.401632323778e-1 7.547472917829e-1 4.445273262511e-1 5.105835763933e-1 1.848126930863e-1 4.993609071777e-1 4.855281248721e-2 3.515935940870e-2 4.580488765177e-3 3.151068723343e-2 4.596228560103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993743525521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846352395161e-1 5.148025352434e-1 4.394544033801e-1 7.642322565067e-1 4.449275544341e-1 5.068653070914e-1 1.720643742680e-1 5.052985559744e-1 4.710785188230e-2 3.250940329846e-2 1.794498368038e-3 3.285419689191e-2 4.719734866627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013142537327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869485378582e-1 5.153584808031e-1 4.361271826212e-1 7.420036140054e-1 4.516936722083e-1 5.215198132388e-1 1.904835688916e-1 5.007243580077e-1 4.830689724327e-2 3.177444621185e-2 6.841022834777e-3 3.404389701369e-2 4.731704638930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984869185641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853835451961e-1 5.179309761541e-1 4.430500197650e-1 7.329069876913e-1 4.393067562983e-1 5.132238897247e-1 1.809393124380e-1 5.052229527444e-1 4.840752235765e-2 3.418504822604e-2 3.765360831143e-3 3.434500052936e-2 4.620181368506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992888671133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699489168959e-1 5.229573478049e-1 4.362230657954e-1 7.468262599334e-1 4.390269362857e-1 5.097294330668e-1 1.838446276792e-1 5.183274827569e-1 4.586338628880e-2 3.319770969929e-2 2.556974323482e-3 3.432478963218e-2 5.006174097117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957154799103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939368447821e-1 5.888270309198e-1 4.176276214110e-1 5.702892355614e-1 3.854210525451e-1 5.059652025298e-1 2.721164453265e-1 5.596579162378e-1 5.231965291991e-2 4.807178669632e-2 5.826719184289e-2 5.706461213433e-2 4.759020619562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013899222252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916646239604e-1 5.110525466146e-1 4.576259412637e-1 7.547365814215e-1 4.527757140005e-1 5.068832791175e-1 1.849733050058e-1 4.906056570236e-1 4.743688985943e-2 3.311364195383e-2 6.005875752718e-3 2.946800777056e-2 4.755715850823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997137471044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744659010309e-1 5.196071643311e-1 4.353915525408e-1 7.578214019449e-1 4.425718247916e-1 5.162465550692e-1 1.775628442935e-1 5.089624667838e-1 4.832778012757e-2 3.530320043120e-2 1.670929973614e-3 3.194259536905e-2 4.726325435674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000787358916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747492177740e-1 5.190196664066e-1 4.483265864232e-1 7.543294297174e-1 4.297849705247e-1 5.098989476665e-1 1.815858361118e-1 5.159645643317e-1 4.852991930941e-2 3.586543300769e-2 1.695556615400e-3 3.400139904544e-2 4.703583198194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994444751421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.630840251933e-1 5.262544335652e-1 4.295460816953e-1 7.340537761664e-1 4.421758908833e-1 5.252658300631e-1 1.912015377817e-1 5.128820297358e-1 4.901857365036e-2 3.748745607221e-2 2.602248516959e-3 3.355857712441e-2 4.731429097329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017959197676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937612526357e-1 5.069594141375e-1 4.588439886130e-1 7.686890154220e-1 4.491640343936e-1 5.071259536376e-1 1.809520316997e-1 4.879575948212e-1 4.968730383894e-2 3.406262184556e-2 5.549555855149e-3 2.957997833404e-2 4.562645244226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999564678677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878621104746e-1 5.142670614597e-1 4.564848786977e-1 7.657324615985e-1 4.353520041196e-1 5.029530530682e-1 1.673051032628e-1 5.045947404398e-1 4.850340154070e-2 3.570224929912e-2 1.838954038707e-3 3.337607361814e-2 4.559258705907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000483060008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.634819403793e-1 5.244108077731e-1 4.358691913135e-1 7.515664031023e-1 4.383420467174e-1 5.169403609776e-1 1.849684858790e-1 5.176392149685e-1 4.771458543257e-2 3.624018987232e-2 1.603453815987e-3 3.335390510109e-2 4.835247467547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016575437659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749763158035e-1 5.172386001473e-1 4.403278298678e-1 7.455101437016e-1 4.703509042307e-1 5.186956611731e-1 1.965069721988e-1 4.855022410178e-1 4.854451446733e-2 3.501050553428e-2 6.092619506676e-3 3.005440263657e-2 4.776472737329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991815171276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717809930782e-1 5.218834986175e-1 4.330838396582e-1 7.497758146827e-1 4.382770070228e-1 5.150817575152e-1 1.821574118264e-1 5.148434587146e-1 4.720065071472e-2 3.278639460636e-2 1.843299138748e-3 3.482297771816e-2 4.827806798276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992502766364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767842699137e-1 5.213907847884e-1 4.432963111839e-1 7.517861933069e-1 4.422095715001e-1 5.047242542663e-1 1.748783588946e-1 5.134126812416e-1 4.635284583270e-2 3.288668655090e-2 2.180884429421e-3 3.465063283801e-2 4.794929161788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000442236012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.652416755940e-1 5.228074959720e-1 4.413449126791e-1 7.473086118895e-1 4.299579719209e-1 5.184304555723e-1 1.906584276938e-1 5.184066025387e-1 4.864527373832e-2 3.380030598399e-2 2.621992826081e-3 3.407160724866e-2 4.714690235495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001299530219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987460867183e-1 5.835409319205e-1 4.038553847818e-1 5.910920141663e-1 3.812476621506e-1 5.331220523792e-1 2.983342753195e-1 5.145034763514e-1 5.136203487118e-2 6.425229996002e-2 6.794590030855e-2 5.987803203945e-2 5.341937925249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943518406514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354745876535e-1 5.659615225232e-1 4.040359444059e-1 6.071474184462e-1 4.199273528002e-1 5.186314419737e-1 2.566015240405e-1 4.887418157756e-1 4.763536323656e-2 5.181732289426e-2 4.904480838066e-2 4.768402218166e-2 5.081528220158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010588963513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885699534057e-1 5.104395334246e-1 4.594715907108e-1 7.517395603452e-1 4.402204197466e-1 4.748072475435e-1 1.882472534045e-1 5.316332608776e-1 4.515873053322e-2 2.813451302926e-2 4.431235221871e-3 3.671655973164e-2 5.101910553894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995280135850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716332758799e-1 5.206278255817e-1 4.616905911557e-1 7.473016411043e-1 4.274616258970e-1 4.995934739472e-1 1.853773737427e-1 5.154984789684e-1 4.949848745140e-2 3.192402712691e-2 3.006398526637e-3 3.513289410296e-2 4.653404236476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025315043808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934924471420e-1 5.073048065550e-1 4.485005551891e-1 7.830307067198e-1 4.574979813744e-1 4.818072758970e-1 1.767939107653e-1 5.112213398286e-1 4.708383699691e-2 2.857296809462e-2 2.898236820087e-3 3.614148878363e-2 5.096948964127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007686581418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857876076726e-1 5.152688881029e-1 4.235378863340e-1 7.457438386652e-1 4.687490860514e-1 5.304982128262e-1 1.838917090258e-1 4.903459618693e-1 4.936834126060e-2 3.461451567136e-2 4.070376837748e-3 2.857959485337e-2 4.723056224770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995136083933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856307802905e-1 5.150656635269e-1 4.527689867958e-1 7.616418049270e-1 4.423753378788e-1 4.988063295819e-1 1.746390756090e-1 5.016279490199e-1 4.756919820487e-2 3.309302187457e-2 2.709560522052e-3 3.296059050843e-2 4.624778519352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996006001544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733908959178e-1 5.214481521458e-1 4.405783312534e-1 7.486528658653e-1 4.436133458046e-1 5.132994979025e-1 1.790700471825e-1 5.105106815388e-1 4.936119273857e-2 3.325569301095e-2 2.525942482082e-3 3.254543027370e-2 4.775392542753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941178865746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.206298956425e-1 5.787060068091e-1 4.187332302261e-1 5.792654077564e-1 4.071408374302e-1 5.293009228870e-1 2.554283897444e-1 5.063939774290e-1 4.823297213319e-2 4.853096164886e-2 5.318169872899e-2 4.694340291099e-2 4.869116239955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003933877947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975498481470e-1 5.082003531812e-1 4.373473361852e-1 7.537984830056e-1 4.615321455140e-1 5.152596080495e-1 1.772829848520e-1 4.873249904484e-1 4.857418634393e-2 3.423925890941e-2 4.098807342196e-3 3.133847705935e-2 4.738739890940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991548993129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728300074572e-1 5.216724933088e-1 4.389446747341e-1 7.486967230609e-1 4.430339683014e-1 5.091773085183e-1 1.818070569240e-1 5.115775668021e-1 4.738870713315e-2 3.221130994753e-2 2.343905242440e-3 3.393914435150e-2 4.792612734776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993857703723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676245571420e-1 5.221691174907e-1 4.472137108498e-1 7.443991248947e-1 4.311096812139e-1 5.077425548541e-1 1.908552265082e-1 5.176604630120e-1 4.836054361513e-2 3.228067238416e-2 3.314113816976e-3 3.421797781390e-2 4.690996012793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008022232325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034735381618e-1 5.084638010386e-1 4.531460505298e-1 7.393866234261e-1 4.744587383335e-1 5.027021340189e-1 1.833206024690e-1 4.830468734525e-1 4.693545277159e-2 3.418306436949e-2 6.075780089602e-3 2.608731965208e-2 4.674225401178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012573430610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.777592214486e-1 5.917439490462e-1 3.723209011176e-1 5.914008196168e-1 3.890147412717e-1 5.523558485531e-1 3.075700115905e-1 5.197430362246e-1 5.158691348121e-2 6.934485860515e-2 6.848241752387e-2 6.357630100771e-2 5.767441112287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013520160840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943927967356e-1 5.104628134941e-1 4.569875155802e-1 7.502609680472e-1 4.468970024242e-1 4.900566156631e-1 1.819758435872e-1 5.217253424062e-1 4.650431959561e-2 2.499338881866e-2 4.435910545331e-3 3.628205888424e-2 4.854558505856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996940914006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777536994891e-1 5.179518135795e-1 4.465195987784e-1 7.663694094746e-1 4.391455695842e-1 5.010671606614e-1 1.760012973740e-1 5.072164749129e-1 4.727086560608e-2 3.331812938606e-2 2.458782434458e-3 3.450369342033e-2 4.736441930465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989902491241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753294263861e-1 5.206870787589e-1 4.413338886361e-1 7.496729540800e-1 4.402722261729e-1 5.145083482184e-1 1.747301458402e-1 5.095190560476e-1 4.802398025937e-2 3.438781331042e-2 1.761756659590e-3 3.260285129485e-2 4.707296557687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004419283479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852063941391e-1 5.135195132944e-1 4.515931568822e-1 7.745602203373e-1 4.460790779353e-1 4.953480174807e-1 1.730839189333e-1 5.036605359195e-1 4.647461595879e-2 3.165744997677e-2 2.385547450329e-3 3.282881134619e-2 4.802202382469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995855479601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836391380016e-1 5.164163060718e-1 4.564332612417e-1 7.577526694812e-1 4.460212837856e-1 4.947535903342e-1 1.706540080260e-1 5.042372705835e-1 4.687622683111e-2 3.371397769943e-2 2.730027699750e-3 3.585300521088e-2 4.677471463467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023231508745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911579752946e-1 5.077685441282e-1 4.553643164894e-1 7.722905628090e-1 4.495133795953e-1 4.899297947999e-1 1.813314958739e-1 5.132981340798e-1 4.702587316614e-2 2.821329311465e-2 4.579805013734e-3 3.437980961875e-2 4.837852476122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996382863203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698157937252e-1 5.227962941672e-1 4.338325241711e-1 7.413267586270e-1 4.466593630025e-1 5.146852018913e-1 1.862882466439e-1 5.134580761408e-1 4.710499580641e-2 3.407829400613e-2 2.639906368056e-3 3.506340632246e-2 4.863400233108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994936423747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733263655750e-1 5.199663323587e-1 4.399954419800e-1 7.558189139290e-1 4.383052966807e-1 5.137353225489e-1 1.781513441597e-1 5.126923565675e-1 4.822367401588e-2 3.264070297226e-2 1.904505005737e-3 3.307193363873e-2 4.710423431495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995751487233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853850386916e-1 5.150204682718e-1 4.461925438151e-1 7.622579338715e-1 4.476218545959e-1 5.052954731696e-1 1.707166004557e-1 4.998160400252e-1 4.768737381728e-2 3.313747629349e-2 2.231684537180e-3 3.420013096712e-2 4.618886872192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996001942382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829653319510e-1 5.168503234203e-1 4.359486950544e-1 7.611137021872e-1 4.476658723357e-1 5.172075512146e-1 1.699877263040e-1 5.019233523618e-1 4.860791366837e-2 3.360824839798e-2 1.718024296361e-3 3.173982328380e-2 4.666537790643e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.014252887217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.244764973105e0 3.844264607321e-1 1.211773500448e0 1.130458441133e0 1.878080057608e0 1.220323522365e-1 7.116694049990e-2 -7.478219288427e-2 5.144323241577e-3 1.689392445478e-2 1.155862190180e-2 9.493909434486e-3 3.241575306168e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.014234966754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.244894785610e0 3.825179469762e-1 1.723661819759e0 1.147986583307e0 1.342128892807e0 -2.634223647680e-2 6.524080157450e-2 8.667653667505e-2 4.017458523585e-3 1.076717071993e-2 1.348039564322e-2 1.467969906006e-2 4.525112576205e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003778430708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236135671300e0 3.876368800896e-1 1.696150894025e0 1.132482361007e0 1.373851222397e0 -1.704126366818e-2 7.103946426560e-2 7.736319529277e-2 3.697560305428e-3 1.095804167796e-2 1.248416008700e-2 1.444227881581e-2 4.577965112138e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960562746519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153889131116e0 4.330973657124e-1 1.108667081490e0 1.145704419295e0 1.849841145080e0 1.781777523968e-1 8.933528035561e-2 -5.138356607466e-2 6.166965941047e-3 1.829992261317e-2 1.431803262829e-2 1.032214087008e-2 4.127075094017e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.062306110325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.365019540387e0 3.220792258969e-1 1.641624861664e0 1.219367804534e0 1.442195228471e0 -2.615876850655e-2 2.545137470346e-2 3.094191576033e-2 4.343597258866e-3 1.107329207114e-2 9.052638834528e-3 1.255026588734e-2 4.765133362117e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.192533917544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.601903610604e0 1.880849019822e-1 1.711888282613e0 1.235997613673e0 1.590791169798e0 -9.072301410288e-2 -3.103512104614e-2 -4.587172800311e-2 2.682477785414e-3 9.199535106898e-3 7.230206560216e-3 9.344732742062e-3 3.041249830701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984633849681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210400171845e0 4.037130643652e-1 1.164786869975e0 1.139610768887e0 1.864105535477e0 1.436777144628e-1 7.525701292973e-2 -6.378885093674e-2 4.615530896087e-3 1.686177692192e-2 1.251543404320e-2 9.282483307111e-3 3.596337508592e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977796541345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179873401346e0 4.200770914032e-1 1.649776614029e0 1.130785544595e0 1.364943586873e0 3.585794307449e-3 8.712241380078e-2 9.085663873212e-2 4.087107892034e-3 1.193302669132e-2 1.326789674524e-2 1.637609061747e-2 5.111334312251e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948909706829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160366879980e0 4.315800707379e-1 1.132935851908e0 1.109911663750e0 1.831255002914e0 1.831578536713e-1 9.264772193258e-2 -4.482970735312e-2 5.843496628806e-3 1.739758526884e-2 1.460983673911e-2 9.898315461204e-3 4.135135190495e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.941596529656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.134105144138e0 4.443835312023e-1 1.603849926560e0 1.123654211749e0 1.339618294936e0 2.731232842906e-2 1.012779334240e-1 1.130864398971e-1 4.774581341123e-3 1.267742862949e-2 1.395020748751e-2 1.665933838813e-2 6.247163474048e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973540849277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194238446840e0 4.125246892548e-1 1.679347569223e0 1.106255746373e0 1.358164452725e0 -4.386061826451e-3 8.762383411145e-2 9.125740704531e-2 4.002420810424e-3 1.170438794160e-2 1.230470812903e-2 1.543642838234e-2 5.066820267241e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.943019702548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.142063888722e0 4.407637609600e-1 1.662891499479e0 1.123281826813e0 1.292440769164e0 1.118718855681e-2 8.827544436288e-2 1.304290264473e-1 4.513728031880e-3 1.186042268629e-2 1.459334161029e-2 1.567343461287e-2 5.045371101482e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989379072308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225715751783e0 3.960783794230e-1 1.693772693071e0 1.096353468169e0 1.378443217918e0 -1.463416237910e-2 8.051955880184e-2 8.614258955960e-2 4.017166517032e-3 1.130233222112e-2 1.201336097694e-2 1.473209249208e-2 4.922623753619e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971976280807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201192995154e0 4.103730804429e-1 1.688466402966e0 1.105137711761e0 1.339975038171e0 -5.957379835633e-3 8.425597834545e-2 1.003435903424e-1 3.987811291589e-3 1.143807226830e-2 1.279355969549e-2 1.514607652876e-2 4.823343674747e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986357281912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215567859936e0 4.013467173941e-1 1.689236855674e0 1.133185321361e0 1.336090143779e0 -9.691718844563e-3 7.922469619455e-2 9.368565029139e-2 4.060873726016e-3 1.120202312361e-2 1.275557182169e-2 1.490423166585e-2 4.789055788257e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.935597916570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.133995585018e0 4.432549759071e-1 1.096079823768e0 1.135007103414e0 1.815039657378e0 1.926825894472e-1 1.018286733808e-1 -3.602675077127e-2 6.150009147830e-3 1.789660300378e-2 1.489576756926e-2 1.032567142517e-2 4.468207882582e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.123993413636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.334403621106e0 3.139384327702e-1 1.517721028856e0 1.186337083124e0 1.844814147243e0 -6.013313688059e-2 6.774110901067e-2 -1.173646264050e-1 2.181115603362e-3 1.281295192349e-2 1.081283996723e-2 9.306916408545e-3 1.421930908095e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984965103887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211514237796e0 4.037891244117e-1 1.691331018651e0 1.127601789090e0 1.335495098621e0 -7.642069057333e-3 6.990389424934e-2 1.034796635176e-1 4.490864193205e-3 1.111462552033e-2 1.407504881283e-2 1.482584124204e-2 4.985966839610e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.210886027536e-3" y3="-4.135162326008e-2" z3="1.051004087874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186664655608e0" y3="6.546032583653e-1" z3="9.508038919469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186738863779e0" y3="2.118363609590e0" z3="-1.327998522434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.606248971535e-2" y3="2.873618767179e0" z3="8.685874406269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523076165662e0" y3="-2.378330815900e-2" z3="1.294692629907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278634998132e0" y3="6.566618356727e-1" z3="-9.739153256090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285503782267e0" y3="2.172627997610e0" z3="-9.407738034798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.532297623608e0" y3="2.840389315992e0" z3="2.696789770558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965402660076e0" y3="-1.780399678635e-2" z3="1.695637744949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716780979977e0" y3="6.874340735814e-1" z3="1.845020523767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712054613754e0" y3="2.122473296106e0" z3="2.069531608560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929204211215e0" y3="2.851206131156e0" z3="-4.950201890373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388205736533e0" y3="-2.990774154864e-2" z3="4.227282264392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192908527335e0" y3="6.618140172107e-1" z3="8.611177872041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208151685692e0" y3="2.107652206375e0" z3="-1.481411466863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437982786269e0" y3="2.847481441454e0" z3="1.232076632728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884381563658e0" y3="-2.334593001787e-2" z3="1.572497933542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656780088365e0" y3="7.077304630729e-1" z3="-2.451111928893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634924400201e0" y3="2.143476322589e0" z3="2.104509482456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849048963148e0" y3="2.844719343673e0" z3="3.639594717345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230445609705e1" y3="-2.605676288319e-2" z3="1.880606804217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106801135078e1" y3="6.892520876319e-1" z3="2.534786681835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107222124440e1" y3="2.147532788633e0" z3="3.359193289554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227169306268e1" y3="2.858352283934e0" z3="2.424862736956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471117191424e1" y3="8.226938083100e-3" z3="4.201983617128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351529095763e1" y3="6.687941573494e-1" z3="1.449949236925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348279706594e1" y3="2.125950597358e0" z3="-7.876737168654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476094611626e1" y3="2.877793548309e0" z3="-2.898367070250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725974202901e1" y3="6.883055824609e-3" z3="-2.060935436238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592145638991e1" y3="7.748941253814e-1" z3="-1.727470229821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601133013273e1" y3="2.164003331453e0" z3="1.764355047070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719688418923e1" y3="2.847801607413e0" z3="2.410740045471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970212534764e1" y3="7.111885021384e-3" z3="1.204834523252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845462223090e1" y3="7.417301031782e-1" z3="1.021366779395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841139400638e1" y3="2.128694183831e0" z3="1.855730536412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965745317673e1" y3="2.851709372900e0" z3="-6.009091501996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.927147145550e-2" y3="4.241321407875e0" z3="1.638940739664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215136877144e0" y3="4.961140179141e0" z3="1.907075943399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191093932979e0" y3="6.386813219952e0" z3="2.597715624517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.568450293008e-2" y3="7.094112201398e0" z3="2.283372682958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507478736904e0" y3="4.256449591692e0" z3="3.063936632077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273039727646e0" y3="4.955570376713e0" z3="2.304881996142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245854240781e0" y3="6.362240722688e0" z3="2.145124206817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470655945882e0" y3="7.108795391629e0" z3="2.353962243200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940562623961e0" y3="4.274270512098e0" z3="2.170602889450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724978600600e0" y3="4.971446437794e0" z3="3.303990351854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725790303548e0" y3="6.386751242214e0" z3="3.013794088448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916897114514e0" y3="7.078081679659e0" z3="1.763048860250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402788025775e0" y3="4.250825105964e0" z3="1.831998237764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176066457643e0" y3="4.951267646480e0" z3="2.306907404425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154807292175e0" y3="6.374483371170e0" z3="2.184210950211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369966526173e0" y3="7.069353003125e0" z3="9.749606991070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848642000349e0" y3="4.270680875965e0" z3="3.384744094348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616436067584e0" y3="4.975023651246e0" z3="2.565900576463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605376538392e0" y3="6.384455427918e0" z3="1.828743128508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833153095580e0" y3="7.084110523428e0" z3="1.404063932372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228130845270e1" y3="4.282439143854e0" z3="2.607392065347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106933304737e1" y3="4.988166431801e0" z3="3.017083402816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104614836419e1" y3="6.405290223939e0" z3="2.464868551754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229138709494e1" y3="7.128234335386e0" z3="2.717504637029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474678247889e1" y3="4.302999037164e0" z3="2.122623781261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352695140621e1" y3="4.998878068200e0" z3="2.749653866357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353024468077e1" y3="6.410302312938e0" z3="3.217711898063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477100607677e1" y3="7.093169658167e0" z3="2.787211305496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722221073297e1" y3="4.283877301285e0" z3="1.865547210182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598066015175e1" y3="4.985087948737e0" z3="2.007672791903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595637791551e1" y3="6.387443037631e0" z3="1.720184633826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716676132988e1" y3="7.139286060154e0" z3="-1.391075426560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968379522754e1" y3="4.285815086979e0" z3="1.376221226957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843898926710e1" y3="4.953471536737e0" z3="1.546763809750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849340547774e1" y3="6.381025195156e0" z3="-1.610925591051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969118715532e1" y3="7.114938924327e0" z3="1.778390157815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.701043163059e-2" y3="8.493229456476e0" z3="1.140305633459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204487340283e0" y3="9.222300610452e0" z3="2.027679209031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222639505363e0" y3="1.065686257426e1" z3="1.907656890529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.843633323882e-3" y3="1.138658118988e1" z3="1.033840294001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.394234276679e0" y3="8.483217735971e0" z3="2.584288331489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.210090677149e0" y3="9.197196981959e0" z3="-1.700850328196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255611181423e0" y3="1.067955827609e1" z3="-1.146855305989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500591950312e0" y3="1.139067198899e1" z3="2.000773975190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.855506875762e0" y3="8.481364871016e0" z3="-2.120604733350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.603220832845e0" y3="9.232992395179e0" z3="-3.726943397654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682730803933e0" y3="1.066784608269e1" z3="2.399555675919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914488272181e0" y3="1.135348749577e1" z3="2.409890340843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388511809819e0" y3="8.498402851080e0" z3="-1.878719892542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105311410475e0" y3="9.258197299331e0" z3="-2.675767091422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135507771787e0" y3="1.066127749527e1" z3="6.804609880157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.343685272423e0" y3="1.133849736106e1" z3="1.903690046411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828176827253e0" y3="8.524580601032e0" z3="-1.016901230571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573735470349e0" y3="9.251777812332e0" z3="1.344933614607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580828136364e0" y3="1.061155095645e1" z3="1.929662826161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824475881070e0" y3="1.133212701210e1" z3="2.188114391531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230821189381e1" y3="8.481598292033e0" z3="1.148990314436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109273182102e1" y3="9.267799626168e0" z3="-1.315839823758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107070638292e1" y3="1.070145001487e1" z3="1.023294121245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227026733838e1" y3="1.138504613605e1" z3="8.894530348367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478547300165e1" y3="8.511710419750e0" z3="2.399264884236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353825165433e1" y3="9.165437602249e0" z3="-8.418287051142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352323775345e1" y3="1.068415586386e1" z3="-1.490118191745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477668830437e1" y3="1.138676303742e1" z3="9.754115224287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720804642012e1" y3="8.555304634400e0" z3="1.929865588234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596879207948e1" y3="9.254172520390e0" z3="2.499897764100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597392032308e1" y3="1.068695409586e1" z3="1.745660583199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721841853510e1" y3="1.137054903873e1" z3="1.529910693157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966871907469e1" y3="8.515422069569e0" z3="2.251405892174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842541764668e1" y3="9.237276348477e0" z3="2.349119844111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842531193217e1" y3="1.066713887093e1" z3="2.347437239643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966554032212e1" y3="1.135951003938e1" z3="2.137891097087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.557998292399e-2" y3="1.276496170558e1" z3="8.339007075342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190900165884e0" y3="1.350650342837e1" z3="2.046367435235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.198153241368e0" y3="1.490782330744e1" z3="1.363542603520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506397150140e-2" y3="1.563175440540e1" z3="-2.679814208002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509345664220e0" y3="1.277969280941e1" z3="2.148068781360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267337384402e0" y3="1.345419719530e1" z3="-1.402635327191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284920225609e0" y3="1.494755634176e1" z3="-2.147543370237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487580390208e0" y3="1.563153199852e1" z3="2.326896464991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926680997315e0" y3="1.276307651063e1" z3="2.912186577638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711812281489e0" y3="1.348627643942e1" z3="2.781409403953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693710465292e0" y3="1.491691785040e1" z3="3.022992912457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930952564989e0" y3="1.561476664915e1" z3="2.693439921028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364599123418e0" y3="1.275383236957e1" z3="2.774736748713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156673865803e0" y3="1.347304908054e1" z3="2.854751483364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156765844530e0" y3="1.488291741935e1" z3="2.764566567615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402360217128e0" y3="1.555306403608e1" z3="2.232485737196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827517999336e0" y3="1.272331402785e1" z3="2.453592171137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592768563104e0" y3="1.343879343774e1" z3="2.935511189442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595063562185e0" y3="1.483987880563e1" z3="2.554982032986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825493648155e0" y3="1.553650288557e1" z3="-1.048323841158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228413286418e1" y3="1.276850824079e1" z3="1.837687618964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217447944e1" y3="1.339303084817e1" z3="1.904957832218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106363399112e1" y3="1.482483929840e1" z3="3.499068191689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229475382160e1" y3="1.554728635981e1" z3="2.138795440013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474525486310e1" y3="1.278960384241e1" z3="1.356783000563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352435642124e1" y3="1.347387872216e1" z3="2.118798626613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350913610830e1" y3="1.490405169633e1" z3="2.541600766169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476507528088e1" y3="1.562348964429e1" z3="2.339483952368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724616422503e1" y3="1.281177776769e1" z3="-1.928138843261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599505438395e1" y3="1.353361486027e1" z3="-1.674538670845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600383628416e1" y3="1.495822381215e1" z3="2.589657380944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723379085789e1" y3="1.564001137888e1" z3="2.800450088041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968667530655e1" y3="1.278436898570e1" z3="2.231095607872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848269515180e1" y3="1.350658884794e1" z3="1.952005315198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848093827608e1" y3="1.490324663491e1" z3="2.422705704270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970731055446e1" y3="1.560288392635e1" z3="2.192236165420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.218090412630e-2" y3="1.708550241487e1" z3="-1.766094344560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244997080421e0" y3="1.774631391848e1" z3="1.028312862730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215318652958e0" y3="1.914753576701e1" z3="1.184519662326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.516171495029e-3" y3="1.983932146461e1" z3="8.117211815590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481434096142e0" y3="1.702968750667e1" z3="2.021735040095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.288429540606e0" y3="1.776185785955e1" z3="4.203017604360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270928813094e0" y3="1.915256412620e1" z3="8.128165741345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513143532967e0" y3="1.985217169201e1" z3="1.501909768933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888323983718e0" y3="1.700444330524e1" z3="1.999888139443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698483016014e0" y3="1.772919450824e1" z3="2.061174791402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718015270417e0" y3="1.915268511865e1" z3="1.129814891687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956021453483e0" y3="1.985788419675e1" z3="9.904388948624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.442748170024e0" y3="1.695878991796e1" z3="-1.872470677714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.083694869820e0" y3="1.772193927920e1" z3="-1.628748838664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157195207747e0" y3="1.918486493594e1" z3="-5.953271118655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385020472396e0" y3="1.983188370308e1" z3="-3.235289887317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834935390463e0" y3="1.700033658353e1" z3="2.993664900398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648140370238e0" y3="1.772875387152e1" z3="5.877042241501e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640744280420e0" y3="1.912564702741e1" z3="1.591250246476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873045158299e0" y3="1.983738628849e1" z3="9.729613364220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226347555145e1" y3="1.696332799637e1" z3="-1.057508335181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102559455594e1" y3="1.772195101668e1" z3="1.790658749485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108475934669e1" y3="1.912856251298e1" z3="4.443134242370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231953529902e1" y3="1.984350586377e1" z3="4.509618347896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478646106894e1" y3="1.702697233761e1" z3="1.306277181595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356162134643e1" y3="1.772707048357e1" z3="-2.504259639060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353321790450e1" y3="1.917093011694e1" z3="-5.327608096607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474396344255e1" y3="1.986674181431e1" z3="2.101475913446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723483945721e1" y3="1.704395000387e1" z3="2.393442060561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599664525324e1" y3="1.774058154879e1" z3="1.849555876364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599789165805e1" y3="1.916551851490e1" z3="4.736278672787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720857321595e1" y3="1.985811702289e1" z3="-5.819281948128e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968124214682e1" y3="1.703185956722e1" z3="1.720460781619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846339491647e1" y3="1.775195556641e1" z3="1.871989937592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844002667610e1" y3="1.915952481063e1" z3="1.072847604954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967218149117e1" y3="1.988040458342e1" z3="1.217478620190e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.011200498747e-1" y3="1.634344631849e1" z3="-1.506582682423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.804856705975e0" y3="1.721873006361e1" z3="-1.417425315337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298934194369e1" y3="1.729534134058e1" z3="-1.442073868235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388033531645e0" y3="1.416016919650e1" z3="-1.420916812599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.034473056402e1" y3="1.472258883182e1" z3="-1.378995096386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.672991185269e1" y3="1.374518991823e1" z3="-1.500475707169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.259180122050e0" y3="9.938861306172e0" z3="-1.405951298289e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.848176602241e0" y3="8.827780126177e0" z3="-1.455035541359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354416942991e1" y3="9.860777941316e0" z3="-1.336530825911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.177714557054e0" y3="8.893630518531e0" z3="-1.349486609841e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041375903972e1" y3="8.874070850105e0" z3="-1.366470630958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784576511391e1" y3="6.819597451923e0" z3="-1.364364439589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859677999639e0" y3="2.517299244713e0" z3="-1.366429751703e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.529297283983e0" y3="2.497321454917e0" z3="-1.355082789628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410392660591e1" y3="2.508024560873e0" z3="-1.327658655517e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290365340309e0" y3="1.515205612032e0" z3="-1.303733643335e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.789785881803e0" y3="1.016161580985e0" z3="-1.549488168633e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662074443670e1" y3="4.843359048504e-1" z3="-1.416394718505e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0092,-.0414,.1051;-1.1867,.6546,.0951;-1.1867,2.1184,-.1328;.0261,2.8736,.0869;2.5231,-.0238,.1295;1.2786,.6567,-.0974;1.2855,2.1726,-.0941;2.5323,2.8404,.2697;4.9654,-.0178,.1696;3.7168,.6874,.1845;3.7121,2.1225,.207;4.9292,2.8512,-.0495;7.3882,-.0299,.0423;6.1929,.6618,.0861;6.2082,2.1077,-.1481;7.438,2.8475,.1232;9.8844,-.0233,.1572;8.6568,.7077,-.2451;8.6349,2.1435,.2105;9.849,2.8447,.364;12.3045,-.0261,.1881;11.068,.6893,.2535;11.0722,2.1475,.3359;12.2717,2.8584,.2425;14.7112,.0082,.042;13.5153,.6688,.145;13.4828,2.126,-.0788;14.7609,2.8778,-.029;17.2597,.0069,-.2061;15.9215,.7749,-.1727;16.0113,2.164,.1764;17.1969,2.8478,.2411;19.7021,.0071,.1205;18.4546,.7417,.1021;18.4114,2.1287,.1856;19.6575,2.8517,-.0601;.0293,4.2413,.1639;-1.2151,4.9611,.1907;-1.1911,6.3868,.2598;.0257,7.0941,.2283;2.5075,4.2564,.3064;1.273,4.9556,.2305;1.2459,6.3622,.2145;2.4707,7.1088,.2354;4.9406,4.2743,.2171;3.725,4.9714,.3304;3.7258,6.3868,.3014;4.9169,7.0781,.1763;7.4028,4.2508,.1832;6.1761,4.9513,.2307;6.1548,6.3745,.2184;7.37,7.0694,.0975;9.8486,4.2707,.3385;8.6164,4.975,.2566;8.6054,6.3845,.1829;9.8332,7.0841,.1404;12.2813,4.2824,.2607;11.0693,4.9882,.3017;11.0461,6.4053,.2465;12.2914,7.1282,.2718;14.7468,4.303,.2123;13.527,4.9989,.275;13.5302,6.4103,.3218;14.771,7.0932,.2787;17.2222,4.2839,.1866;15.9807,4.9851,.2008;15.9564,6.3874,.172;17.1668,7.1393,-.1391;19.6838,4.2858,.1376;18.439,4.9535,.1547;18.4934,6.381,-.1611;19.6912,7.1149,.1778;-.027,8.4932,.114;-1.2045,9.2223,.2028;-1.2226,10.6569,.1908;.0038,11.3866,.1034;2.3942,8.4832,.2584;1.2101,9.1972,-.1701;1.2556,10.6796,-.1147;2.5006,11.3907,.2001;4.8555,8.4814,-.2121;3.6032,9.233,-.0373;3.6827,10.6678,.24;4.9145,11.3535,.241;7.3885,8.4984,-.1879;6.1053,9.2582,-.2676;6.1355,10.6613,.068;7.3437,11.3385,.1904;9.8282,8.5246,-.1017;8.5737,9.2518,.1345;8.5808,10.6116,.193;9.8245,11.3321,.2188;12.3082,8.4816,.1149;11.0927,9.2678,-.1316;11.0707,10.7015,.1023;12.2703,11.385,.0889;14.7855,8.5117,.2399;13.5383,9.1654,-.0842;13.5232,10.6842,-.149;14.7767,11.3868,.0975;17.208,8.5553,.193;15.9688,9.2542,.25;15.9739,10.687,.1746;17.2184,11.3705,.153;19.6687,8.5154,.2251;18.4254,9.2373,.2349;18.4253,10.6671,.2347;19.6655,11.3595,.2138;.0156,12.765,.0834;-1.1909,13.5065,.2046;-1.1982,14.9078,.1364;.0151,15.6318,-.268;2.5093,12.7797,.2148;1.2673,13.4542,-.1403;1.2849,14.9476,-.2148;2.4876,15.6315,.2327;4.9267,12.7631,.2912;3.7118,13.4863,.2781;3.6937,14.9169,.3023;4.931,15.6148,.2693;7.3646,12.7538,.2775;6.1567,13.473,.2855;6.1568,14.8829,.2765;7.4024,15.5531,.2232;9.8275,12.7233,.2454;8.5928,13.4388,.2936;8.5951,14.8399,.2555;9.8255,15.5365,-.1048;12.2841,12.7685,.1838;11.0522,13.393,.1905;11.0636,14.8248,.035;12.2948,15.5473,.2139;14.7453,12.7896,.1357;13.5244,13.4739,.2119;13.5091,14.9041,.2542;14.7651,15.6235,.2339;17.2462,12.8118,-.0193;15.9951,13.5336,-.0167;16.0038,14.9582,.259;17.2338,15.64,.28;19.6867,12.7844,.2231;18.4827,13.5066,.1952;18.4809,14.9032,.2423;19.7073,15.6029,.2192;.0222,17.0855,-.1766;-1.245,17.7463,.1028;-1.2153,19.1475,.1185;.0085,19.8393,.0812;2.4814,17.0297,.2022;1.2884,17.7619,.042;1.2709,19.1526,.0813;2.5131,19.8522,.1502;4.8883,17.0044,.2;3.6985,17.7292,.2061;3.718,19.1527,.113;4.956,19.8579,.099;7.4427,16.9588,-.1872;6.0837,17.7219,-.1629;6.1572,19.1849,-.0595;7.385,19.8319,-.0324;9.8349,17.0003,.0299;8.6481,17.7288,.0006;8.6407,19.1256,.0159;9.873,19.8374,.0973;12.2635,16.9633,-.1058;11.0256,17.722,.0179;11.0848,19.1286,.0444;12.3195,19.8435,.0451;14.7865,17.027,.1306;13.5616,17.7271,-.2504;13.5332,19.1709,-.0533;14.744,19.8667,.021;17.2348,17.044,.2393;15.9966,17.7406,.185;15.9979,19.1655,.0474;17.2086,19.8581,-.0006;19.6812,17.0319,.172;18.4634,17.752,.1872;18.44,19.1595,.1073;19.6722,19.8804,.1217;-.1011,16.3434,-1.5066;6.8049,17.2187,-1.4174;12.9893,17.2953,-1.4421;1.388,14.1602,-1.4209;10.3447,14.7226,-1.379;16.7299,13.7452,-1.5005;1.2592,9.9389,-1.406;6.8482,8.8278,-1.455;13.5442,9.8608,-1.3365;4.1777,8.8936,-1.3495;10.4138,8.8741,-1.3665;17.8458,6.8196,-1.3644;-1.8597,2.5173,-1.3664;5.5293,2.4973,-1.3551;14.1039,2.508,-1.3277;1.2904,1.5152,-1.3037;8.7898,1.0162,-1.5495;16.6207,.4843,-1.4164;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="55">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.210886027536e-3" y3="-4.135162326008e-2" z3="1.051004087874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186664655608e0" y3="6.546032583653e-1" z3="9.508038919469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186738863779e0" y3="2.118363609590e0" z3="-1.327998522434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.606248971535e-2" y3="2.873618767179e0" z3="8.685874406269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523076165662e0" y3="-2.378330815900e-2" z3="1.294692629907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278634998132e0" y3="6.566618356727e-1" z3="-9.739153256090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285503782267e0" y3="2.172627997610e0" z3="-9.407738034798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.532297623608e0" y3="2.840389315992e0" z3="2.696789770558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965402660076e0" y3="-1.780399678635e-2" z3="1.695637744949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716780979977e0" y3="6.874340735814e-1" z3="1.845020523767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712054613754e0" y3="2.122473296106e0" z3="2.069531608560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929204211215e0" y3="2.851206131156e0" z3="-4.950201890373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388205736533e0" y3="-2.990774154864e-2" z3="4.227282264392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192908527335e0" y3="6.618140172107e-1" z3="8.611177872041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208151685692e0" y3="2.107652206375e0" z3="-1.481411466863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437982786269e0" y3="2.847481441454e0" z3="1.232076632728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884381563658e0" y3="-2.334593001787e-2" z3="1.572497933542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656780088365e0" y3="7.077304630729e-1" z3="-2.451111928893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634924400201e0" y3="2.143476322589e0" z3="2.104509482456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849048963148e0" y3="2.844719343673e0" z3="3.639594717345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230445609705e1" y3="-2.605676288319e-2" z3="1.880606804217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106801135078e1" y3="6.892520876319e-1" z3="2.534786681835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107222124440e1" y3="2.147532788633e0" z3="3.359193289554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227169306268e1" y3="2.858352283934e0" z3="2.424862736956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471117191424e1" y3="8.226938083100e-3" z3="4.201983617128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351529095763e1" y3="6.687941573494e-1" z3="1.449949236925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348279706594e1" y3="2.125950597358e0" z3="-7.876737168654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476094611626e1" y3="2.877793548309e0" z3="-2.898367070250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725974202901e1" y3="6.883055824609e-3" z3="-2.060935436238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592145638991e1" y3="7.748941253814e-1" z3="-1.727470229821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601133013273e1" y3="2.164003331453e0" z3="1.764355047070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719688418923e1" y3="2.847801607413e0" z3="2.410740045471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970212534764e1" y3="7.111885021384e-3" z3="1.204834523252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845462223090e1" y3="7.417301031782e-1" z3="1.021366779395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841139400638e1" y3="2.128694183831e0" z3="1.855730536412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965745317673e1" y3="2.851709372900e0" z3="-6.009091501996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.927147145550e-2" y3="4.241321407875e0" z3="1.638940739664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215136877144e0" y3="4.961140179141e0" z3="1.907075943399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191093932979e0" y3="6.386813219952e0" z3="2.597715624517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.568450293008e-2" y3="7.094112201398e0" z3="2.283372682958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507478736904e0" y3="4.256449591692e0" z3="3.063936632077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273039727646e0" y3="4.955570376713e0" z3="2.304881996142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245854240781e0" y3="6.362240722688e0" z3="2.145124206817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470655945882e0" y3="7.108795391629e0" z3="2.353962243200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940562623961e0" y3="4.274270512098e0" z3="2.170602889450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724978600600e0" y3="4.971446437794e0" z3="3.303990351854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725790303548e0" y3="6.386751242214e0" z3="3.013794088448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916897114514e0" y3="7.078081679659e0" z3="1.763048860250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402788025775e0" y3="4.250825105964e0" z3="1.831998237764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176066457643e0" y3="4.951267646480e0" z3="2.306907404425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154807292175e0" y3="6.374483371170e0" z3="2.184210950211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369966526173e0" y3="7.069353003125e0" z3="9.749606991070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848642000349e0" y3="4.270680875965e0" z3="3.384744094348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616436067584e0" y3="4.975023651246e0" z3="2.565900576463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605376538392e0" y3="6.384455427918e0" z3="1.828743128508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833153095580e0" y3="7.084110523428e0" z3="1.404063932372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228130845270e1" y3="4.282439143854e0" z3="2.607392065347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106933304737e1" y3="4.988166431801e0" z3="3.017083402816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104614836419e1" y3="6.405290223939e0" z3="2.464868551754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229138709494e1" y3="7.128234335386e0" z3="2.717504637029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474678247889e1" y3="4.302999037164e0" z3="2.122623781261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352695140621e1" y3="4.998878068200e0" z3="2.749653866357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353024468077e1" y3="6.410302312938e0" z3="3.217711898063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477100607677e1" y3="7.093169658167e0" z3="2.787211305496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722221073297e1" y3="4.283877301285e0" z3="1.865547210182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598066015175e1" y3="4.985087948737e0" z3="2.007672791903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595637791551e1" y3="6.387443037631e0" z3="1.720184633826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716676132988e1" y3="7.139286060154e0" z3="-1.391075426560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968379522754e1" y3="4.285815086979e0" z3="1.376221226957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843898926710e1" y3="4.953471536737e0" z3="1.546763809750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849340547774e1" y3="6.381025195156e0" z3="-1.610925591051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969118715532e1" y3="7.114938924327e0" z3="1.778390157815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.701043163059e-2" y3="8.493229456476e0" z3="1.140305633459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204487340283e0" y3="9.222300610452e0" z3="2.027679209031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222639505363e0" y3="1.065686257426e1" z3="1.907656890529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.843633323882e-3" y3="1.138658118988e1" z3="1.033840294001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.394234276679e0" y3="8.483217735971e0" z3="2.584288331489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.210090677149e0" y3="9.197196981959e0" z3="-1.700850328196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255611181423e0" y3="1.067955827609e1" z3="-1.146855305989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500591950312e0" y3="1.139067198899e1" z3="2.000773975190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.855506875762e0" y3="8.481364871016e0" z3="-2.120604733350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.603220832845e0" y3="9.232992395179e0" z3="-3.726943397654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682730803933e0" y3="1.066784608269e1" z3="2.399555675919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914488272181e0" y3="1.135348749577e1" z3="2.409890340843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388511809819e0" y3="8.498402851080e0" z3="-1.878719892542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.105311410475e0" y3="9.258197299331e0" z3="-2.675767091422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.135507771787e0" y3="1.066127749527e1" z3="6.804609880157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.343685272423e0" y3="1.133849736106e1" z3="1.903690046411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828176827253e0" y3="8.524580601032e0" z3="-1.016901230571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573735470349e0" y3="9.251777812332e0" z3="1.344933614607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580828136364e0" y3="1.061155095645e1" z3="1.929662826161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824475881070e0" y3="1.133212701210e1" z3="2.188114391531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230821189381e1" y3="8.481598292033e0" z3="1.148990314436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109273182102e1" y3="9.267799626168e0" z3="-1.315839823758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107070638292e1" y3="1.070145001487e1" z3="1.023294121245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227026733838e1" y3="1.138504613605e1" z3="8.894530348367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478547300165e1" y3="8.511710419750e0" z3="2.399264884236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353825165433e1" y3="9.165437602249e0" z3="-8.418287051142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352323775345e1" y3="1.068415586386e1" z3="-1.490118191745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477668830437e1" y3="1.138676303742e1" z3="9.754115224287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720804642012e1" y3="8.555304634400e0" z3="1.929865588234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596879207948e1" y3="9.254172520390e0" z3="2.499897764100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597392032308e1" y3="1.068695409586e1" z3="1.745660583199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721841853510e1" y3="1.137054903873e1" z3="1.529910693157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966871907469e1" y3="8.515422069569e0" z3="2.251405892174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842541764668e1" y3="9.237276348477e0" z3="2.349119844111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842531193217e1" y3="1.066713887093e1" z3="2.347437239643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966554032212e1" y3="1.135951003938e1" z3="2.137891097087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.557998292399e-2" y3="1.276496170558e1" z3="8.339007075342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190900165884e0" y3="1.350650342837e1" z3="2.046367435235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.198153241368e0" y3="1.490782330744e1" z3="1.363542603520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506397150140e-2" y3="1.563175440540e1" z3="-2.679814208002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509345664220e0" y3="1.277969280941e1" z3="2.148068781360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267337384402e0" y3="1.345419719530e1" z3="-1.402635327191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284920225609e0" y3="1.494755634176e1" z3="-2.147543370237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487580390208e0" y3="1.563153199852e1" z3="2.326896464991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926680997315e0" y3="1.276307651063e1" z3="2.912186577638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711812281489e0" y3="1.348627643942e1" z3="2.781409403953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693710465292e0" y3="1.491691785040e1" z3="3.022992912457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930952564989e0" y3="1.561476664915e1" z3="2.693439921028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364599123418e0" y3="1.275383236957e1" z3="2.774736748713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156673865803e0" y3="1.347304908054e1" z3="2.854751483364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156765844530e0" y3="1.488291741935e1" z3="2.764566567615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402360217128e0" y3="1.555306403608e1" z3="2.232485737196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.827517999336e0" y3="1.272331402785e1" z3="2.453592171137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592768563104e0" y3="1.343879343774e1" z3="2.935511189442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.595063562185e0" y3="1.483987880563e1" z3="2.554982032986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825493648155e0" y3="1.553650288557e1" z3="-1.048323841158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228413286418e1" y3="1.276850824079e1" z3="1.837687618964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217447944e1" y3="1.339303084817e1" z3="1.904957832218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106363399112e1" y3="1.482483929840e1" z3="3.499068191689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229475382160e1" y3="1.554728635981e1" z3="2.138795440013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474525486310e1" y3="1.278960384241e1" z3="1.356783000563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352435642124e1" y3="1.347387872216e1" z3="2.118798626613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350913610830e1" y3="1.490405169633e1" z3="2.541600766169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476507528088e1" y3="1.562348964429e1" z3="2.339483952368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724616422503e1" y3="1.281177776769e1" z3="-1.928138843261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599505438395e1" y3="1.353361486027e1" z3="-1.674538670845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600383628416e1" y3="1.495822381215e1" z3="2.589657380944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723379085789e1" y3="1.564001137888e1" z3="2.800450088041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968667530655e1" y3="1.278436898570e1" z3="2.231095607872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848269515180e1" y3="1.350658884794e1" z3="1.952005315198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848093827608e1" y3="1.490324663491e1" z3="2.422705704270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970731055446e1" y3="1.560288392635e1" z3="2.192236165420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.218090412630e-2" y3="1.708550241487e1" z3="-1.766094344560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.244997080421e0" y3="1.774631391848e1" z3="1.028312862730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215318652958e0" y3="1.914753576701e1" z3="1.184519662326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.516171495029e-3" y3="1.983932146461e1" z3="8.117211815590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481434096142e0" y3="1.702968750667e1" z3="2.021735040095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.288429540606e0" y3="1.776185785955e1" z3="4.203017604360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270928813094e0" y3="1.915256412620e1" z3="8.128165741345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513143532967e0" y3="1.985217169201e1" z3="1.501909768933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.888323983718e0" y3="1.700444330524e1" z3="1.999888139443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698483016014e0" y3="1.772919450824e1" z3="2.061174791402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718015270417e0" y3="1.915268511865e1" z3="1.129814891687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956021453483e0" y3="1.985788419675e1" z3="9.904388948624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.442748170024e0" y3="1.695878991796e1" z3="-1.872470677714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.083694869820e0" y3="1.772193927920e1" z3="-1.628748838664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157195207747e0" y3="1.918486493594e1" z3="-5.953271118655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385020472396e0" y3="1.983188370308e1" z3="-3.235289887317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834935390463e0" y3="1.700033658353e1" z3="2.993664900398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648140370238e0" y3="1.772875387152e1" z3="5.877042241501e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640744280420e0" y3="1.912564702741e1" z3="1.591250246476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873045158299e0" y3="1.983738628849e1" z3="9.729613364220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226347555145e1" y3="1.696332799637e1" z3="-1.057508335181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.102559455594e1" y3="1.772195101668e1" z3="1.790658749485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108475934669e1" y3="1.912856251298e1" z3="4.443134242370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231953529902e1" y3="1.984350586377e1" z3="4.509618347896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478646106894e1" y3="1.702697233761e1" z3="1.306277181595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356162134643e1" y3="1.772707048357e1" z3="-2.504259639060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353321790450e1" y3="1.917093011694e1" z3="-5.327608096607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474396344255e1" y3="1.986674181431e1" z3="2.101475913446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723483945721e1" y3="1.704395000387e1" z3="2.393442060561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599664525324e1" y3="1.774058154879e1" z3="1.849555876364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599789165805e1" y3="1.916551851490e1" z3="4.736278672787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720857321595e1" y3="1.985811702289e1" z3="-5.819281948128e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968124214682e1" y3="1.703185956722e1" z3="1.720460781619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846339491647e1" y3="1.775195556641e1" z3="1.871989937592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844002667610e1" y3="1.915952481063e1" z3="1.072847604954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967218149117e1" y3="1.988040458342e1" z3="1.217478620190e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.011200498747e-1" y3="1.634344631849e1" z3="-1.506582682423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.804856705975e0" y3="1.721873006361e1" z3="-1.417425315337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298934194369e1" y3="1.729534134058e1" z3="-1.442073868235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388033531645e0" y3="1.416016919650e1" z3="-1.420916812599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.034473056402e1" y3="1.472258883182e1" z3="-1.378995096386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.672991185269e1" y3="1.374518991823e1" z3="-1.500475707169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.259180122050e0" y3="9.938861306172e0" z3="-1.405951298289e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.848176602241e0" y3="8.827780126177e0" z3="-1.455035541359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354416942991e1" y3="9.860777941316e0" z3="-1.336530825911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.177714557054e0" y3="8.893630518531e0" z3="-1.349486609841e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041375903972e1" y3="8.874070850105e0" z3="-1.366470630958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784576511391e1" y3="6.819597451923e0" z3="-1.364364439589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859677999639e0" y3="2.517299244713e0" z3="-1.366429751703e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.529297283983e0" y3="2.497321454917e0" z3="-1.355082789628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410392660591e1" y3="2.508024560873e0" z3="-1.327658655517e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290365340309e0" y3="1.515205612032e0" z3="-1.303733643335e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.789785881803e0" y3="1.016161580985e0" z3="-1.549488168633e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662074443670e1" y3="4.843359048504e-1" z3="-1.416394718505e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0092,-.0414,.1051;-1.1867,.6546,.0951;-1.1867,2.1184,-.1328;.0261,2.8736,.0869;2.5231,-.0238,.1295;1.2786,.6567,-.0974;1.2855,2.1726,-.0941;2.5323,2.8404,.2697;4.9654,-.0178,.1696;3.7168,.6874,.1845;3.7121,2.1225,.207;4.9292,2.8512,-.0495;7.3882,-.0299,.0423;6.1929,.6618,.0861;6.2082,2.1077,-.1481;7.438,2.8475,.1232;9.8844,-.0233,.1572;8.6568,.7077,-.2451;8.6349,2.1435,.2105;9.849,2.8447,.364;12.3045,-.0261,.1881;11.068,.6893,.2535;11.0722,2.1475,.3359;12.2717,2.8584,.2425;14.7112,.0082,.042;13.5153,.6688,.145;13.4828,2.126,-.0788;14.7609,2.8778,-.029;17.2597,.0069,-.2061;15.9215,.7749,-.1727;16.0113,2.164,.1764;17.1969,2.8478,.2411;19.7021,.0071,.1205;18.4546,.7417,.1021;18.4114,2.1287,.1856;19.6575,2.8517,-.0601;.0293,4.2413,.1639;-1.2151,4.9611,.1907;-1.1911,6.3868,.2598;.0257,7.0941,.2283;2.5075,4.2564,.3064;1.273,4.9556,.2305;1.2459,6.3622,.2145;2.4707,7.1088,.2354;4.9406,4.2743,.2171;3.725,4.9714,.3304;3.7258,6.3868,.3014;4.9169,7.0781,.1763;7.4028,4.2508,.1832;6.1761,4.9513,.2307;6.1548,6.3745,.2184;7.37,7.0694,.0975;9.8486,4.2707,.3385;8.6164,4.975,.2566;8.6054,6.3845,.1829;9.8332,7.0841,.1404;12.2813,4.2824,.2607;11.0693,4.9882,.3017;11.0461,6.4053,.2465;12.2914,7.1282,.2718;14.7468,4.303,.2123;13.527,4.9989,.275;13.5302,6.4103,.3218;14.771,7.0932,.2787;17.2222,4.2839,.1866;15.9807,4.9851,.2008;15.9564,6.3874,.172;17.1668,7.1393,-.1391;19.6838,4.2858,.1376;18.439,4.9535,.1547;18.4934,6.381,-.1611;19.6912,7.1149,.1778;-.027,8.4932,.114;-1.2045,9.2223,.2028;-1.2226,10.6569,.1908;.0038,11.3866,.1034;2.3942,8.4832,.2584;1.2101,9.1972,-.1701;1.2556,10.6796,-.1147;2.5006,11.3907,.2001;4.8555,8.4814,-.2121;3.6032,9.233,-.0373;3.6827,10.6678,.24;4.9145,11.3535,.241;7.3885,8.4984,-.1879;6.1053,9.2582,-.2676;6.1355,10.6613,.068;7.3437,11.3385,.1904;9.8282,8.5246,-.1017;8.5737,9.2518,.1345;8.5808,10.6116,.193;9.8245,11.3321,.2188;12.3082,8.4816,.1149;11.0927,9.2678,-.1316;11.0707,10.7015,.1023;12.2703,11.385,.0889;14.7855,8.5117,.2399;13.5383,9.1654,-.0842;13.5232,10.6842,-.149;14.7767,11.3868,.0975;17.208,8.5553,.193;15.9688,9.2542,.25;15.9739,10.687,.1746;17.2184,11.3705,.153;19.6687,8.5154,.2251;18.4254,9.2373,.2349;18.4253,10.6671,.2347;19.6655,11.3595,.2138;.0156,12.765,.0834;-1.1909,13.5065,.2046;-1.1982,14.9078,.1364;.0151,15.6318,-.268;2.5093,12.7797,.2148;1.2673,13.4542,-.1403;1.2849,14.9476,-.2148;2.4876,15.6315,.2327;4.9267,12.7631,.2912;3.7118,13.4863,.2781;3.6937,14.9169,.3023;4.931,15.6148,.2693;7.3646,12.7538,.2775;6.1567,13.473,.2855;6.1568,14.8829,.2765;7.4024,15.5531,.2232;9.8275,12.7233,.2454;8.5928,13.4388,.2936;8.5951,14.8399,.2555;9.8255,15.5365,-.1048;12.2841,12.7685,.1838;11.0522,13.393,.1905;11.0636,14.8248,.035;12.2948,15.5473,.2139;14.7453,12.7896,.1357;13.5244,13.4739,.2119;13.5091,14.9041,.2542;14.7651,15.6235,.2339;17.2462,12.8118,-.0193;15.9951,13.5336,-.0167;16.0038,14.9582,.259;17.2338,15.64,.28;19.6867,12.7844,.2231;18.4827,13.5066,.1952;18.4809,14.9032,.2423;19.7073,15.6029,.2192;.0222,17.0855,-.1766;-1.245,17.7463,.1028;-1.2153,19.1475,.1185;.0085,19.8393,.0812;2.4814,17.0297,.2022;1.2884,17.7619,.042;1.2709,19.1526,.0813;2.5131,19.8522,.1502;4.8883,17.0044,.2;3.6985,17.7292,.2061;3.718,19.1527,.113;4.956,19.8579,.099;7.4427,16.9588,-.1872;6.0837,17.7219,-.1629;6.1572,19.1849,-.0595;7.385,19.8319,-.0324;9.8349,17.0003,.0299;8.6481,17.7288,.0006;8.6407,19.1256,.0159;9.873,19.8374,.0973;12.2635,16.9633,-.1058;11.0256,17.722,.0179;11.0848,19.1286,.0444;12.3195,19.8435,.0451;14.7865,17.027,.1306;13.5616,17.7271,-.2504;13.5332,19.1709,-.0533;14.744,19.8667,.021;17.2348,17.044,.2393;15.9966,17.7406,.185;15.9979,19.1655,.0474;17.2086,19.8581,-.0006;19.6812,17.0319,.172;18.4634,17.752,.1872;18.44,19.1595,.1073;19.6722,19.8804,.1217;-.1011,16.3434,-1.5066;6.8049,17.2187,-1.4174;12.9893,17.2953,-1.4421;1.388,14.1602,-1.4209;10.3447,14.7226,-1.379;16.7299,13.7452,-1.5005;1.2592,9.9389,-1.406;6.8482,8.8278,-1.455;13.5442,9.8608,-1.3365;4.1777,8.8936,-1.3495;10.4138,8.8741,-1.3665;17.8458,6.8196,-1.3644;-1.8597,2.5173,-1.3664;5.5293,2.4973,-1.3551;14.1039,2.508,-1.3277;1.2904,1.5152,-1.3037;8.7898,1.0162,-1.5495;16.6207,.4843,-1.4164;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8285380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.6090445</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2174915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36033.0272022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35824.0048766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2914152</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.8098621</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.7031635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1156095</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.3961420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.3914579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1002757</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.2500500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.5783506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2295137</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1015334</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.8972065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1940351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0404903</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.2091223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2069334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0379407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.1936044</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2593565</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0108247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.5980151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2270344</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0088977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.6853001</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2450885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9985050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5693786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2427924</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9943868</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8495438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2369150</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9936890</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9653550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2348087</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9936088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9698503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2337686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9935902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0263513</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2352360</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9934405</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0173225</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2347249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9933758</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9981153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2346932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9933683</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9957261</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2345978</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9934107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0048113</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2346296</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9933650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0053597</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2346233</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9933396</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0042235</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2346324</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9933462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0016913</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2346190</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9933685</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0014998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2346501</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.993116</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.648151986317e-1 -4.954616752793e-2 -3.324959601413e-1 9.317197144761e-4 1.590600153303e0 -9.479395220530e-2 7.504581379845e-1 -8.512379587373e-1 -3.597032178474e-1 4.127966146118e-1 6.514993079963e-2 4.637986455649e-1 2.135419176813e-1 3.909726031091e-1 1.452242983552e-1 -6.976606126782e-1 9.421497425905e-1 -3.716695996650e-1 -8.524606780035e-2 4.988563157323e-1 1.937655196162e0 -3.629239329715e-1 3.293698384474e-1 -2.113779588815e-1 -4.613483809743e-1 9.154674968971e-1 -1.703239483502e-1 6.102167734750e-1 6.664111449130e-1 -1.932493679254e-1 -3.801254176157e-1 -7.761974370251e-1 -1.054680527488e-1 -1.624150210969e-1 1.555476584423e-1 -1.091710083387e-1 8.391048763496e-2 -6.702009216122e-2 -2.487281623752e-1 -5.048992980976e-3 7.999974322552e-2 4.946576835233e-2 6.229061924173e-1 -1.075827263484e-1 -2.381764855645e-2 -1.280058030245e-1 -7.689372614875e-2 -2.245788748720e-2 7.252021113424e-2 3.360146254012e-1 
5.641116314573e-2 -2.171112377675e-1 4.016595101757e-2 1.382853151367e0 -2.636176015418e-1 -3.352591530794e-1 -1.447906939458e-1 2.948996288926e-1 6.895613203211e-1 -5.730697114994e-2 -5.888127731983e-1 3.688171557342e-1 2.165168428695e-1 3.330692889473e-1 1.177243869783e-1 7.333934616632e-2 8.295102423298e-2 -6.656258826513e-1 -1.137694627963e-1 -5.364372364130e-1 6.726110248603e-1 -3.389744930633e-2 3.444138230710e-1 -3.678583034256e-1 -3.097952168270e-2 -4.205757427360e-1 8.539903834234e-1 -2.331055199258e-2 2.367888520061e-1 -2.892687755660e-1 2.471711414291e-1 1.465406287915e-1 -2.838541896029e-3 -1.070497865829e-1 -1.246851682059e0 7.158623052079e-1 -2.567132220038e-1 1.589228127340e0 -8.004193763715e-1 -3.900694828428e-1 -1.214407128667e0 4.709157660462e-1 -1.944233001325e-1 1.621225512411e-2 1.503302339293e-1 -4.594849930372e-2 -1.220420988751e0 6.336700703998e-1 5.103383916648e-2 1.140407006974e0 5.413764769574e-1 1.794618949294e-1 8.961019642923e-1 -9.941889642612e-1 -1.958570536181e-1 
-9.485729006398e-1 2.403911942682e-1 -2.480808351986e-1 -2.778806241242e-1 -4.279476580127e-2 2.495025536661e-1 1.776846859022e-1 3.483808889123e-1 -6.994085447156e-2 -1.328771741270e0 3.656642746274e-1 -5.213655608851e-2 -4.996105895588e-1 -8.081285920679e-2 -2.647532488198e-2 -1.177336063343e-1 -3.182731305643e-2 2.205373672584e-2 -1.158968692051e-1 5.954007191910e-1 6.273068905447e-2 5.918192367974e-1 -1.579793100993e-1 1.371335741551e-1 -2.754445045789e-1 -6.437592975620e-1 6.272728757143e-1 5.022829148763e-1 3.598048556195e-1 2.048120342719e-1 2.545448741221e-1 -2.023729663758e-1 1.379314513546e-1 -4.405425204918e-1 5.351822339013e-1 -1.440204545308e-1 2.500513077247e-1 -5.575793153440e-1 -3.352659525436e-1 4.066263804384e-1 -2.251547909024e-1 2.436765064298e-1 -1.090730267960e0 1.990865882329e-1 -6.568064523773e-2 3.105050298151e-1 5.240113124361e-1 -1.822118587544e-1 2.965572591543e-1 -4.632657114890e-1 2.505923379975e-1 -3.441083760307e-1 -2.903663169520e-1 -8.145375929068e-2 3.021212270149e-1 
-5.167587653265e-1 1.998691255736e-1 -4.520869949659e-1 2.061820938845e-1 5.822715842447e-3 4.758818595969e-1 -1.555034575678e-1 2.610564801170e-1 3.057999313945e-1 -8.100220006946e-1 1.942817108126e-1 -3.155777630359e-1 -2.459595159519e-1 2.526694108850e-1 -1.765124358711e-1 2.440961699063e-1 6.103590085118e-2 -8.200399252882e-2 -6.505546148532e-1 5.551198871378e-2 -2.207049360567e-2 3.148208939104e-1 1.361614167686e-1 1.775365577062e-1 1.836938725923e-2 -1.728659488936e-1 -6.643135661386e-2 -4.032166733721e-1 -2.129001362464e-2 -7.842420699219e-1 5.608555821041e-1 5.099256809515e-1 6.467949908629e-3 -2.616129243615e-1 1.420149813053e-1 -2.765064144479e-1 2.674091408863e-1 -9.882719417366e-2 9.870523044275e-1 -2.449427927539e-1 -1.676747063792e-1 1.537070602298e-1 4.060088854482e-2 4.703607872810e-1 -2.555769697567e-1 3.243090069258e-2 6.016018002070e-1 2.162948408566e-1 2.994363095323e-1 -6.057209023350e-1 -5.716844234453e-1 8.666413123136e-2 6.292566942408e-1 1.073456773071e0 -3.686372424716e-1 
-3.851485512764e-3 4.133036225559e-1 -3.554022548363e-3 7.670895976331e-2 -1.072872437892e0 2.396787701034e-2 -5.680574843842e-2 2.100354306440e-1 1.800509790907e-1 -9.411974622273e-2 -6.281780699032e-1 -1.649377586253e-1 6.275858681506e-2 1.172689386392e0 2.034843172852e-1 -1.406185184208e0 -3.544260880506e-1 -1.717512167543e-1 1.132333089696e0 -3.730535474727e-1 3.394791428547e-2 -4.724269358285e-1 -9.804933220256e-2 -5.765910591451e-1 4.341623523614e-2 1.607337054222e0 2.555714064541e-1 1.167429211449e0 5.326978173207e-1 4.981337225440e-1 3.267238818388e-1 9.898975525677e-4 5.922319641258e-2 -2.818012396875e-1 -2.063719569634e-1 -1.684184643980e-1 1.697102092026e-4 -1.187137846709e-1 -1.655922708000e-1 1.030138920965e0 1.097395912695e0 -8.823171065601e-1 3.717307163953e-1 1.704081042980e-2 2.851969915757e-1 1.608131145445e-1 -5.358801207000e-2 -2.255252971227e-1 -1.416734289444e-1 -1.186240423328e0 -4.173948861936e-1 3.939080650018e-1 9.729064973301e-1 -5.888877073078e-1 -1.635331655317e-1 
8.567047033335e-2 3.823774117930e-1 -1.516164898484e-2 1.241496383522e-1 -2.139551677598e-2 -3.094784459038e-3 -9.478123607859e-1 6.887238270979e-1 1.985485974324e-1 7.107159193493e-1 -6.054594307751e-1 -3.428476035053e-1 -5.668723738720e-2 -8.371833587722e-1 9.176145196252e-3 1.950364372589e-1 -7.444962739160e-1 8.522918017292e-2 -3.793183658027e-2 8.697747550123e-2 -2.596438882625e-1 8.355935846725e-1 5.140149408816e-2 3.847077232253e-1 1.866422882439e-1 4.014109908928e-2 -1.058968357969e-1 -5.697141793091e-1 2.027881422406e-1 -1.411121286784e-1 -2.056921181845e-1 3.661259135803e-1 2.809566616561e-2 4.620579182372e-1 -2.498152625478e-1 -1.622163194310e-1 5.799841670909e-1 -4.286046168254e-1 -1.211936261928e-1 -4.999220234779e-2 3.372482401284e-1 -5.815527387066e-1 2.276416327840e-2 2.201787369963e-1 -8.571502048152e-2 3.308192554531e-2 -1.342102453001e-1 -1.922543345013e-2 -7.536917175011e-2 -2.099433084332e-1 -3.298573492638e-2 7.062535401496e-1 2.227334056573e-1 9.979484320982e-2 -5.699530089659e-1 
-4.381066728110e-2 1.715139890807e-1 -1.487213077832e-1 -4.928465233764e-1 -1.549674887631e-1 2.601122812051e-1 -2.669327764252e-1 -1.891455618870e-1 -1.193372125730e0 -1.778226411865e-1 3.232214225533e-1 -3.302707284860e-1 1.478329287923e-2 -7.514865285998e-2 4.596338742217e-1 7.584965582699e-1 -9.214657827348e-2 6.939255527730e-1 -1.445459596257e0 2.245931674822e-1 2.414738894181e-1 -2.473900633041e-1 -6.829549589739e-1 -9.028857215327e-2 4.627461655443e-1 2.099501096352e-1 -1.466776646761e-1 -8.726519345630e-3 2.286908510063e-1 1.475359547748e-1 -1.807053315545e-3 -8.026764979214e-2 -4.918179577233e-1 -4.509466174004e-1 2.769438879881e-1 3.134859495121e-1 1.988015143208e-2 3.027548642098e-1 -4.599335901764e-1 7.031641418091e-3 2.145195627452e-1 5.257134010639e-1 3.978237919910e-1 -5.562645148032e-2 -3.548765049704e-1 -9.942214595320e-2 -1.627699160611e-1 -1.633982583302e-2 -1.027870513414e-1 1.339508085312e-1 -1.517995738674e-1 2.970303664676e-1 2.155691291616e-1 -3.365384118865e-1 1.150854555509e-1 
5.932728592798e-2 -8.202528426206e-1 -8.095553362422e-1 -6.285689045329e-1 4.557728043327e-1 -1.360914783500e-1 4.709607637556e-1 -2.060945644543e-1 6.778974777940e-1 1.559927130939e0 3.288716755735e-1 -1.081899288309e0 -8.157896762715e-1 2.410072656376e-1 8.614989318905e-1 -9.209684206514e-1 -2.141768641578e-1 4.104336785068e-1 -3.622544325451e-1 4.762313676532e-1 3.341121549646e-1 -8.581448162479e-2 4.826586443200e-1 -4.647843167777e-1 -2.238228836138e-1 2.184188742631e-1 5.435214300082e-1 2.268683073752e-1 1.085000016500e-1 1.743267481958e-1 -7.031143519707e-1 4.591280002633e-1 1.200588464217e0 -1.449701826481e0 -2.522010541028e-1 -5.103906204540e-2 6.713707120793e-1 5.720987238844e-2 -3.114986556604e-1 8.517507140770e-3 1.197443085045e-1 2.205671382227e-1 2.566910264441e-1 1.591775734842e-1 -7.521424875115e-2 2.735269242035e-1 -3.024325716819e-1 5.119443236431e-1 3.549818825876e-1 -5.749661834753e-1 6.660814638815e-2 -1.348227077353e-1 -4.687869345341e-1 -1.392298711234e-1 -5.104141087293e-1 
8.811548954083e-1 2.931049255640e-1 -4.620584995122e-2 -9.517772055797e-1 2.809189886589e-1 1.061849311227e-1 8.470737063683e-1 8.732135828087e-2 3.200213933293e-1 -2.682384614318e-1 7.320626488147e-2 8.783379343578e-2 -6.420982867095e-1 5.991831237635e-1 -3.447699834043e-2 -4.025590679340e-2 -7.061289043072e-1 6.961960437239e-2 -5.113220179713e-1 -3.144766617752e-1 -2.521794104910e-2 7.656402018784e-1 2.216732063182e-1 -5.374476117748e-1 2.006193730796e-1 5.236508110942e-1 1.325447968693e-1 4.069926126342e-1 -6.114190922256e-1 5.107483569245e-1 -6.960603780331e-1 -6.165101111414e-2 -3.664742769576e-2 -1.612679431185e0 4.804760780515e-1 5.634675142433e-1 2.539305462774e0 -8.639362077862e-2 -1.057454303249e0 2.277182554148e-1 -1.900886077032e0 3.638583275910e-1 4.545039229729e-1 4.816011633321e-1 4.037620501938e-1 5.705193370779e-1 2.759393678957e-1 -5.731353962592e-1 7.457709723981e-2 5.702664050185e-2 2.327306870117e-1 -6.746229171483e-2 -7.425925432540e-2 -1.499154248877e-1 -4.788195263763e-1 
-1.251207427234e-1 -9.021956216846e-2 7.890177015510e-1 6.678425697587e-1 -1.153831839206e0 1.002464006004e0 -5.560815271171e-1 -4.199758710973e-2 -2.180287973059e-1 -3.793202831789e-1 2.177212755316e-1 -4.898527319806e-1 -2.278940941400e-1 1.217683356462e-1 3.271135656119e-1 -1.254874896235e-1 1.292071887116e-1 8.836317177374e-2 1.067076373456e-1 1.182969569870e0 6.213789693787e-1 9.956356031932e-2 4.423677209956e-1 1.144733914082e-1 3.855684411649e-2 -1.302730183996e-1 -1.842556260202e-1 8.709160869346e-3 2.541263728707e-1 1.843127061389e-2 1.591063612299e-1 -1.810660976029e-1 1.440899591858e-1 -2.064986311618e-2 -6.640799291255e-2 -2.184660794218e-2 -1.226788962434e0 2.682614095752e-1 5.711232831484e-2 2.294402156877e-1 1.144256953416e-1 -3.962945938476e-1 -2.070154635818e-2 1.211777742752e-1 3.105991760509e-1 1.944585459339e-1 1.541894673687e-1 6.876435152826e-2 -1.250945042924e0 2.028880227403e-2 1.786672133017e-1 6.869943190948e-1 2.685388010515e-1 -1.457894607253e0 3.058117671118e-1 1.692191188760e-3 
-1.271940063616e0 -9.781082055427e-1 -4.669668688974e-1 3.710987118369e-1 -3.240826905481e-1 -1.953533717841e-1 4.721435759237e-1 3.351596628926e0 8.488916673235e-1 -1.239358910172e0 -3.056880345012e0 2.114728286716e0 4.790847107874e-1 1.112749406665e-1 5.468086032755e-2 -6.897536975509e-1 7.644540763680e-1 -1.040339004891e0 1.037550890578e-1 5.328484989950e-1 -8.150862075472e-1 -1.917203788983e0 -3.168919779440e-1 -1.871148665502e0 3.694266643815e-1 1.328992714881e-1 -7.372759900405e-1 -1.167998199038e-1 -3.877065378858e-1 -4.516454117054e-1 -1.030629275825e-1 -2.159129138916e-1 7.013390198138e-3 -2.294343106764e-1 1.138457935596e-1 -4.051996516801e-2 2.883205975517e-1 1.939508900438e-1 8.500610771693e-2 2.540505572012e-1 -1.554025804621e0 -1.984266187655e0 -2.076262576830e-1 5.859160397426e-1 -1.423279963936e0 -2.635241504407e-1 -2.269046001811e-1 -1.336076614396e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-3.026928259227e-2 -1.540376926985e-1 -5.517722855882e-4</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.351596628926e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.650155309644e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.351596628926e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019305910862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827854706491e-1 5.135806022369e-1 4.656343731829e-1 7.613027384104e-1 4.480492878584e-1 5.075476052971e-1 1.823139707200e-1 4.924371477409e-1 5.000270845095e-2 3.479060557848e-2 3.713405314144e-3 3.150177020923e-2 4.564622521360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015501106958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877653263661e-1 5.112265396300e-1 4.651603057062e-1 7.575285906896e-1 4.504984816583e-1 4.718611090746e-1 1.868493501293e-1 5.218799090534e-1 4.469752068836e-2 2.618343167687e-2 4.286836601224e-3 3.693521454399e-2 5.062849113983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981072078295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853060890527e-1 5.920502878155e-1 3.805787155312e-1 5.890565402334e-1 3.823444009691e-1 5.501861377597e-1 2.891676008676e-1 5.270356812084e-1 5.007996501456e-2 6.117842775374e-2 5.922817291019e-2 5.921122443627e-2 5.564883474280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026622786676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103692174713e-1 5.041132550452e-1 4.625346352794e-1 7.603621552291e-1 4.755835405458e-1 5.099475637958e-1 1.771710727140e-1 4.699550567637e-1 4.945542551654e-2 3.100124049293e-2 7.389371140197e-3 2.335136774441e-2 4.538888493714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010053383438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788098150137e-1 5.166815820897e-1 4.503154568781e-1 7.441758164962e-1 4.410705968402e-1 5.185643519036e-1 1.912425493181e-1 5.035690029865e-1 4.920669213266e-2 3.447984290463e-2 4.381814928247e-3 3.029708926100e-2 4.725877268555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974383194178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.089873009825e-1 5.759315976421e-1 3.936710820722e-1 6.133421755189e-1 3.917066025295e-1 4.879474630422e-1 2.736514262552e-1 5.624528477261e-1 5.454635590465e-2 5.387843706157e-2 5.134686984116e-2 5.701600042753e-2 4.990503517399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025736346384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033573057010e-1 5.777870779444e-1 3.873270562709e-1 6.043654691117e-1 3.801145651927e-1 5.015964352367e-1 2.982088723085e-1 5.642345290531e-1 5.633978373275e-2 5.562335655731e-2 7.179258491996e-2 7.451159515274e-2 5.047771520259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022335405236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885606643925e-1 5.130187456886e-1 4.689531368621e-1 7.713084849710e-1 4.683564968445e-1 4.919081694811e-1 1.806365974814e-1 4.802448109863e-1 4.709518076130e-2 3.121772593437e-2 5.171219794901e-3 2.816331368659e-2 4.770085835098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991559742126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720462230030e-1 5.216517323116e-1 4.516981257232e-1 7.530523000853e-1 4.282692338601e-1 5.070055647135e-1 1.790923946928e-1 5.134269797409e-1 4.877621622920e-2 3.325859905887e-2 2.429265249467e-3 3.436832492104e-2 4.648478253705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994121024956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785868003110e-1 5.196048991876e-1 4.436120337978e-1 7.550298204762e-1 4.529762945705e-1 4.984662582160e-1 1.768133852964e-1 5.036251410622e-1 4.598183120560e-2 3.301465115509e-2 2.948450115194e-3 3.498221063481e-2 4.847924892732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002392448759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894560603565e-1 5.157524781241e-1 4.373128903318e-1 7.353146428833e-1 4.749970252515e-1 5.120804465854e-1 1.831286048701e-1 4.878991440943e-1 4.618027373663e-2 3.478099454853e-2 6.197234052330e-3 2.942361305533e-2 4.986904086953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974343386263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845288018601e-1 5.899855774457e-1 3.847710443482e-1 5.712037029341e-1 3.903790278139e-1 5.559909815195e-1 2.910138901142e-1 5.308927897277e-1 4.968171306300e-2 5.878705347511e-2 6.278287253775e-2 5.162607582092e-2 5.269985560236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011756837536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104308799517e-1 5.146622098657e-1 4.603695936732e-1 7.388393962014e-1 4.782357396629e-1 5.007996448094e-1 1.607794821736e-1 4.890087426216e-1 4.634330466739e-2 3.225752888956e-2 5.559844427825e-3 2.662844863329e-2 4.784202195808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019893111544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933047000301e-1 5.089688505784e-1 4.579537778778e-1 7.597774246535e-1 4.541045178994e-1 4.808245881800e-1 1.877660917821e-1 5.154015358990e-1 4.500249279806e-2 2.507415881639e-2 4.723500974603e-3 3.540344724383e-2 5.158802481065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982341374803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858173759684e-1 5.928281136856e-1 3.793816596307e-1 5.857828911431e-1 3.757789393767e-1 5.542773430930e-1 2.950724022016e-1 5.239668712013e-1 5.158832365951e-2 6.317547944228e-2 5.950688155140e-2 5.987232035823e-2 5.529277349153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024508092581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046065073458e-1 5.019652372772e-1 4.396012157138e-1 7.545233570424e-1 4.733248109448e-1 5.088159015241e-1 1.930763876921e-1 4.843034311404e-1 4.832402169420e-2 3.448965469199e-2 6.183995816583e-3 2.597842725844e-2 4.931514443865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003843272743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983084384797e-1 5.226391800832e-1 4.514761104674e-1 7.231502370561e-1 4.932253286969e-1 5.063712168657e-1 1.706026614182e-1 4.800952510293e-1 4.495428033103e-2 3.172154221398e-2 8.438999082138e-3 2.499473026646e-2 4.786529675339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027404167191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.615799257738e-1 6.014764108947e-1 3.788133069968e-1 5.711616687417e-1 3.633704202947e-1 5.096477453966e-1 3.450108071628e-1 5.387138633554e-1 5.122355371714e-2 8.631691816102e-2 8.370438446466e-2 9.223384327622e-2 4.415131895584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976662986185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910519293173e-1 5.407933259217e-1 5.127968418005e-1 6.583678759795e-1 4.455446654281e-1 4.650460825636e-1 1.799492453392e-1 5.157033032248e-1 4.752376565776e-2 2.233185031797e-2 1.512231987756e-2 3.803330478952e-2 4.439847596734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000984029939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790588881312e-1 5.163683530694e-1 4.455294502253e-1 7.552235435507e-1 4.458999495008e-1 5.038974129074e-1 1.853857114609e-1 5.049641859466e-1 4.851459112597e-2 3.234490906118e-2 3.642791760764e-3 3.166066123391e-2 4.849358196544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991549325285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739895110883e-1 5.213353450151e-1 4.448797917467e-1 7.468464619749e-1 4.372530840408e-1 5.108679474051e-1 1.787703561660e-1 5.113193796457e-1 4.812815804223e-2 3.228885379760e-2 2.244373541527e-3 3.650693016226e-2 4.711913265893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003051580178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903170889297e-1 5.111725572396e-1 4.457642636959e-1 7.636764979672e-1 4.572951068642e-1 4.903903944958e-1 1.797088211664e-1 5.007784301891e-1 4.471707991596e-2 3.104889241035e-2 3.197069259692e-3 3.457461789486e-2 5.041076014927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987423883784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818371346484e-1 5.197676989231e-1 4.496390820822e-1 7.378456839512e-1 4.469026427092e-1 4.977757996999e-1 1.772942377002e-1 5.106194779678e-1 4.516111644760e-2 3.380383986928e-2 2.499379368862e-3 3.526429839163e-2 4.901349202466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015234263842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972199597790e-1 5.079613057680e-1 4.438620523583e-1 7.649195953760e-1 4.736559979559e-1 5.050160927758e-1 1.784227831627e-1 4.846932540528e-1 4.651551730054e-2 3.205741818267e-2 5.725917469117e-3 2.686982146611e-2 4.831454819451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017313981311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877387989959e-1 5.113018526188e-1 4.393302974758e-1 7.486012142229e-1 4.621585457590e-1 5.130077071622e-1 1.912576738730e-1 4.978853410454e-1 4.861532021225e-2 3.535379422689e-2 5.079463476754e-3 2.905464271983e-2 4.792932952197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023825795453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886528785565e-1 5.110435343190e-1 4.692312167521e-1 7.691230621781e-1 4.461358800732e-1 4.717850090597e-1 1.822917371943e-1 5.229495369627e-1 4.577606117979e-2 2.531397807605e-2 4.266756385687e-3 3.688710625336e-2 5.036903846242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991553812121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903975746376e-1 5.887150246693e-1 3.866820684463e-1 5.799324918070e-1 3.992891406134e-1 5.462235752778e-1 2.937812836744e-1 5.176782791184e-1 5.006024949632e-2 6.259382740629e-2 6.336224385425e-2 5.857730370821e-2 5.426074941216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968278509765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940224285083e-1 5.887132340967e-1 3.867462737133e-1 5.810558348199e-1 3.922479480955e-1 5.487051129978e-1 2.757856470029e-1 5.272289298562e-1 4.988813910653e-2 5.717099110625e-2 5.918538979459e-2 5.524259042746e-2 5.228599023934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982174058513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885199470157e-1 5.844352666244e-1 3.729808256288e-1 5.991058469888e-1 3.919015589331e-1 5.554085158893e-1 2.930763186595e-1 5.126415988404e-1 5.133505147977e-2 6.413085415077e-2 6.014346879118e-2 5.332046558536e-2 5.517433992538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978151337459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965980081615e-1 5.842459906263e-1 3.929141390332e-1 5.806579709912e-1 3.851883533903e-1 5.440257397904e-1 2.997677856619e-1 5.094798012086e-1 5.335364422814e-2 5.949111062019e-2 6.336206064788e-2 5.786356282915e-2 5.120317027048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038565515839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990568831813e-1 5.094614175689e-1 4.804010450294e-1 7.704984825929e-1 4.787590926750e-1 4.715592270805e-1 1.770618873262e-1 4.892694448222e-1 4.699745907846e-2 2.686980926730e-2 8.976295760937e-3 3.084953416461e-2 4.880493729128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998430460464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.663433765973e-1 5.218413616576e-1 4.396021956054e-1 7.424110467100e-1 4.453169609488e-1 5.041099198869e-1 1.941673508742e-1 5.137293270420e-1 4.700992739272e-2 3.469114249396e-2 2.136149485048e-3 3.845642513427e-2 4.861527663637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997780763948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713622858106e-1 5.210534248254e-1 4.502523985352e-1 7.453595942833e-1 4.294880975979e-1 5.108666526337e-1 1.848151310892e-1 5.155251662149e-1 4.887652345313e-2 3.527321606768e-2 2.134660346706e-3 3.566952113702e-2 4.710409195322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010528962027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977323075898e-1 5.099691261887e-1 4.452763342964e-1 7.507644384645e-1 4.777065659895e-1 5.087532346093e-1 1.849752087321e-1 4.727289592986e-1 4.913928138176e-2 3.435353211375e-2 6.666709827059e-3 2.768292964027e-2 4.478033389548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012548009865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921185526881e-1 5.104572219871e-1 4.538831473833e-1 7.653910635045e-1 4.650706321845e-1 5.040235779451e-1 1.823106061178e-1 4.773904887702e-1 4.887484406695e-2 3.313968343508e-2 5.694368802643e-3 2.853400712492e-2 4.565981585503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971715696269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838673413793e-1 5.946799680674e-1 3.750007578755e-1 5.791719948355e-1 3.830000919925e-1 5.573813858947e-1 2.824778503066e-1 5.372979537401e-1 5.021818874039e-2 5.929474928031e-2 6.446849014216e-2 5.257058014001e-2 5.228634387468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002097213026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768475347455e-1 5.170380173265e-1 4.539568713507e-1 7.556255683815e-1 4.403185254702e-1 5.082666468929e-1 1.837918231300e-1 4.996494282928e-1 4.994434054112e-2 3.689262019883e-2 2.375314601977e-3 3.226541911964e-2 4.512510297385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002787217608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797366034919e-1 5.158703605134e-1 4.460513094371e-1 7.635080792465e-1 4.484531250802e-1 5.010317157092e-1 1.771289749731e-1 5.064813887483e-1 4.701217285162e-2 3.264408587381e-2 2.556160021213e-3 3.475828533116e-2 4.755495633067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993040660187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834783213968e-1 5.178908094434e-1 4.446362578866e-1 7.587792202374e-1 4.515494199195e-1 5.047160240159e-1 1.674039981500e-1 4.995785866482e-1 4.694459028953e-2 3.483003391825e-2 1.729630206633e-3 3.377374075823e-2 4.773002731658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002448068493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766175425531e-1 5.183428602262e-1 4.428749872045e-1 7.593805771068e-1 4.405170633000e-1 5.103571954863e-1 1.785608862477e-1 5.104325699382e-1 4.824015258553e-2 3.550573582033e-2 1.962889128267e-3 3.231208359354e-2 4.734352530210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994429764242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785868916592e-1 5.199133438638e-1 4.451291653791e-1 7.506926422715e-1 4.429803048178e-1 5.074778099266e-1 1.717807372667e-1 5.097767356889e-1 4.769977517565e-2 3.704871775519e-2 1.732112012476e-3 3.398133913352e-2 4.763018929120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996516299867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829326256955e-1 5.165393502843e-1 4.492578937590e-1 7.628790750238e-1 4.429104913753e-1 5.058108322670e-1 1.676780500065e-1 5.047158111076e-1 4.774633693278e-2 3.423038402020e-2 2.047056658356e-3 3.323721701014e-2 4.653117572687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989172851280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838808007604e-1 5.173359116424e-1 4.342622269480e-1 7.550358230539e-1 4.475955701272e-1 5.162939627272e-1 1.670378411273e-1 5.030683563387e-1 4.870696008067e-2 3.570572806453e-2 1.662867785053e-3 3.219696014264e-2 4.638984248232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986418853021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834789141066e-1 5.193418818942e-1 4.475338421845e-1 7.240346011570e-1 4.433045201728e-1 5.150152386377e-1 1.873044751876e-1 4.988650519712e-1 5.082448290061e-2 3.719629712480e-2 2.656009289579e-3 3.182844825851e-2 4.503509013594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005810850756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971143488172e-1 5.091513017804e-1 4.663819910049e-1 7.517482761037e-1 4.389531918365e-1 4.788035172764e-1 1.804952773484e-1 5.209304999240e-1 4.639761568940e-2 2.646179328309e-2 5.655616284558e-3 3.528918830699e-2 4.842823310058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000508158691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728564242476e-1 5.193498293219e-1 4.385821580698e-1 7.604434571434e-1 4.467855471745e-1 5.099513891600e-1 1.800960336918e-1 5.068260629624e-1 4.734315649995e-2 3.414370224973e-2 1.834051119303e-3 3.448769030534e-2 4.780865674507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994569069146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762414327428e-1 5.198130094793e-1 4.408700019556e-1 7.530663656713e-1 4.442155845100e-1 5.072160764760e-1 1.810322608268e-1 5.085335215847e-1 4.745214924220e-2 3.380221294357e-2 2.521101775256e-3 3.188720166421e-2 4.791815027390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013394263416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907757538273e-1 5.112548977066e-1 4.855239951661e-1 7.471613357907e-1 4.522376878870e-1 4.633442970586e-1 1.880860804217e-1 5.138484574900e-1 4.600647257830e-2 2.511632630458e-2 6.393835491217e-3 3.528867367184e-2 4.835645002209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991237869928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709285452673e-1 5.219848450681e-1 4.394490546185e-1 7.475727457446e-1 4.386995787044e-1 5.141677675370e-1 1.811398912252e-1 5.108269927468e-1 4.820031525561e-2 3.568869898913e-2 2.702849159917e-3 3.293154171812e-2 4.694504389283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993992700745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767841148420e-1 5.201619809015e-1 4.452368187822e-1 7.507621512443e-1 4.395232398076e-1 5.047963620183e-1 1.780172463011e-1 5.144652996056e-1 4.723880918147e-2 3.250831367524e-2 2.336918574116e-3 3.386004361478e-2 4.830140219683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998023576815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770972719143e-1 5.195848305562e-1 4.497275889584e-1 7.566742654295e-1 4.478201528730e-1 5.010881599630e-1 1.759737976937e-1 5.036794405510e-1 4.804148605603e-2 3.295593289173e-2 2.534632492725e-3 3.552281994573e-2 4.732319749011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016644525300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.078791927357e-1 5.031059447618e-1 4.754219086409e-1 7.645343529885e-1 4.486789412127e-1 4.737392244322e-1 1.727765774025e-1 5.105983705385e-1 4.614495320166e-2 2.512122758818e-2 5.807074294654e-3 3.511820026173e-2 4.771855724120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992373120135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851682536326e-1 5.156802908508e-1 4.435775377740e-1 7.598543852909e-1 4.484541862605e-1 5.062195479660e-1 1.709159740748e-1 5.019977315738e-1 4.700167370159e-2 3.343868401805e-2 1.910950674179e-3 3.112217054817e-2 4.703173376969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990856593408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791766812683e-1 5.177749000748e-1 4.373177099642e-1 7.552667755107e-1 4.395976466521e-1 5.113442506683e-1 1.775431376001e-1 5.112136902720e-1 4.754149602215e-2 3.248680418435e-2 2.187411986276e-3 3.213690801107e-2 4.726918119381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003025626289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786285814528e-1 5.184615389960e-1 4.508205597046e-1 7.524995725593e-1 4.437123432027e-1 5.066223417006e-1 1.749925048039e-1 5.084443359263e-1 4.849290360176e-2 3.396831440624e-2 1.898078915452e-3 3.694507445950e-2 4.753947656031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019092483284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034241643599e-1 5.044265344712e-1 4.676392647779e-1 7.623741701600e-1 4.529648666169e-1 4.780040692217e-1 1.789766144605e-1 5.118023958153e-1 4.596708258452e-2 2.539961509756e-2 5.100637484064e-3 3.481608691374e-2 4.819698132118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993343390215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818078517091e-1 5.176188773210e-1 4.509569535116e-1 7.546983920035e-1 4.437669505171e-1 4.999574277131e-1 1.728261226048e-1 5.073561310791e-1 4.761873782064e-2 3.425643950340e-2 2.526401223432e-3 3.285040860247e-2 4.710269660563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994137325713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743481157969e-1 5.201814713430e-1 4.366831184339e-1 7.514400585454e-1 4.390220913198e-1 5.136669443627e-1 1.779828829299e-1 5.166523677425e-1 4.742459101532e-2 3.319568109022e-2 1.726846679275e-3 3.361711419039e-2 4.819604226323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992295823271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782753080322e-1 5.187019204462e-1 4.488635368777e-1 7.539664919661e-1 4.406054258353e-1 5.011118942121e-1 1.770596493643e-1 5.094220315478e-1 4.755607319827e-2 3.352095353335e-2 2.660579476359e-3 3.350278755230e-2 4.704917122875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000145555733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720944902354e-1 5.200196846786e-1 4.508431513162e-1 7.500888957712e-1 4.419761002707e-1 5.092592361567e-1 1.871328918828e-1 5.016711117715e-1 4.973122313043e-2 3.612985349743e-2 2.600812258594e-3 3.295109179864e-2 4.564701296464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008459181822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925935938892e-1 5.107186370659e-1 4.581878267941e-1 7.640334240199e-1 4.440924831606e-1 4.835638686509e-1 1.776301190830e-1 5.157466659251e-1 4.687528008206e-2 2.739152091440e-2 4.990634075024e-3 3.408166334019e-2 4.855346482143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997353809364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780639640475e-1 5.189327009973e-1 4.460001882813e-1 7.536327992063e-1 4.474573455308e-1 5.077503921275e-1 1.758784781937e-1 5.046470580040e-1 4.821127934488e-2 3.311669265293e-2 2.324742137839e-3 3.464944239939e-2 4.668872644099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990986633817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820650454903e-1 5.179623629579e-1 4.476564065773e-1 7.580992664312e-1 4.428836917065e-1 5.070130870207e-1 1.688315443648e-1 5.038240984387e-1 4.808795864265e-2 3.372008061813e-2 1.807288434916e-3 3.257619366308e-2 4.645960947033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002269342240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720371547540e-1 5.207079201805e-1 4.398277100878e-1 7.524990024156e-1 4.349531493158e-1 5.079386451437e-1 1.853829093010e-1 5.192696686086e-1 4.708462559215e-2 3.699135288519e-2 1.722022664215e-3 3.492363465056e-2 4.893154664111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995664193058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774558283667e-1 5.189782928502e-1 4.471822815076e-1 7.527918716498e-1 4.419151474609e-1 4.994280833111e-1 1.773561546244e-1 5.129379786165e-1 4.637506840153e-2 3.383390912595e-2 2.294674839809e-3 3.696298328566e-2 4.815191901740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995138013152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743440677771e-1 5.203236657849e-1 4.474428070475e-1 7.534637787199e-1 4.339965903763e-1 5.063703928287e-1 1.793745154375e-1 5.123806986872e-1 4.780851346944e-2 3.413695147639e-2 2.033676864711e-3 3.618060915133e-2 4.728174553074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011248383858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893400436636e-1 5.108306655189e-1 4.306250653075e-1 7.516821078719e-1 4.745007625331e-1 5.200867088654e-1 1.919322450603e-1 4.796765427941e-1 4.812273577230e-2 3.472237541486e-2 5.311190800450e-3 2.729145074952e-2 4.712648950656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992297128234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025867419468e-1 5.765326940628e-1 3.999184750156e-1 5.909376960375e-1 4.004186685996e-1 5.380413462597e-1 2.979578660056e-1 5.037844353786e-1 5.097957993978e-2 5.911920096840e-2 6.404863814604e-2 5.512132141794e-2 5.285046445501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009340637712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925462426519e-1 5.113311208020e-1 4.573062557902e-1 7.543094081780e-1 4.382280762392e-1 4.863610897006e-1 1.827830431771e-1 5.213169794781e-1 4.650989827859e-2 2.624193939087e-2 4.736410686668e-3 3.873042228284e-2 4.893975105624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022895882762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915171468716e-1 5.106059658698e-1 4.867695128086e-1 7.754861752190e-1 4.391882069889e-1 4.598347177374e-1 1.758123689743e-1 5.195167332658e-1 4.599716606014e-2 2.586815175569e-2 4.782867897378e-3 3.888066942543e-2 4.863619988826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993466356986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986000837463e-1 5.785477899457e-1 3.988222534022e-1 5.851807555155e-1 4.014589119334e-1 5.360930940522e-1 3.029514869688e-1 5.066355813519e-1 5.098867692306e-2 6.271388874053e-2 6.240194335204e-2 5.424880691379e-2 5.482308414015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017796578892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028613085183e-1 5.052229665020e-1 4.425378957193e-1 7.651352231542e-1 4.804236088356e-1 5.087886810304e-1 1.816526758440e-1 4.723883235321e-1 4.758257028343e-2 3.315854704218e-2 5.880635081151e-3 2.582836599184e-2 4.633577735791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009122508402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899693619995e-1 5.117411461878e-1 4.539340099231e-1 7.508487588876e-1 4.461154679985e-1 5.066816994431e-1 1.863667714862e-1 5.002168489711e-1 4.820872272911e-2 3.281186610786e-2 5.473011179157e-3 2.906396664293e-2 4.769087684569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996767036136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749380519257e-1 5.197920387264e-1 4.350019821370e-1 7.533487384705e-1 4.553905957159e-1 5.103161159992e-1 1.775373826579e-1 5.048799780394e-1 4.659779693414e-2 3.401966117751e-2 2.468235786776e-3 3.326647614330e-2 4.920998242210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990446442568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825512225709e-1 5.175140399074e-1 4.411555282295e-1 7.592455310470e-1 4.586255190581e-1 5.027108127457e-1 1.680930784525e-1 4.976062138621e-1 4.586132300175e-2 3.324664049775e-2 2.479450118819e-3 3.321402686483e-2 4.814305621162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017548357877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989320173538e-1 5.074015154927e-1 4.648352443345e-1 7.634297542895e-1 4.467675031731e-1 5.059403776386e-1 1.778865495616e-1 4.897042395820e-1 4.991532120983e-2 3.375988367928e-2 4.642912767243e-3 2.840666802099e-2 4.592637077414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.059129328978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901449651328e-1 5.181131995342e-1 4.888087180491e-1 8.020312640331e-1 5.237574157654e-1 4.834557140700e-1 1.572630365477e-1 4.326848754476e-1 5.006272347495e-2 3.085535720985e-2 1.062959334480e-2 2.494469442947e-2 4.637777193854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002001098231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.796438745456e-1 5.877183563000e-1 3.826970813096e-1 5.513250244662e-1 4.146085720274e-1 5.221431866352e-1 3.189169359926e-1 5.459937983207e-1 5.594908156187e-2 5.971515196009e-2 6.668327370049e-2 6.665062795569e-2 4.995613345582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975159880399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016334810697e-1 5.839910433841e-1 3.993455845786e-1 5.785202226065e-1 3.975522708725e-1 5.133440290453e-1 2.803115904142e-1 5.503098808335e-1 5.399999168867e-2 5.143948070613e-2 5.896221465438e-2 5.860408447287e-2 4.714600607281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023124539418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942438850985e-1 5.088085088608e-1 4.561369055397e-1 7.543653377213e-1 4.620323947263e-1 5.085193545228e-1 1.876342665864e-1 4.849655036818e-1 4.984459319654e-2 3.561308331395e-2 4.939875709789e-3 2.911690807603e-2 4.690392238406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029224508133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023031408017e-1 5.770902468744e-1 3.855601072234e-1 6.128076620164e-1 3.765170122308e-1 5.463846981587e-1 3.028120418237e-1 5.255020290870e-1 5.390031938724e-2 6.626165438433e-2 6.073177549617e-2 6.056875948210e-2 5.878506116736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966609278432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918667671702e-1 5.897029378247e-1 3.835819658051e-1 5.586954259669e-1 4.080462780836e-1 5.489142219211e-1 2.920707776325e-1 5.157086519411e-1 4.764975836458e-2 5.820180518532e-2 6.646206036637e-2 5.233098360667e-2 5.337764456415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022467884670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936383719492e-1 5.099359228378e-1 4.709189858752e-1 7.700344314996e-1 4.592894114686e-1 4.733437980768e-1 1.758685591411e-1 5.065786322070e-1 4.589144533566e-2 2.631460612519e-2 5.336358133062e-3 3.572130135764e-2 4.959606066335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993815829011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714778508320e-1 5.211161919152e-1 4.485893757697e-1 7.490052648675e-1 4.380851459695e-1 5.044420646545e-1 1.849277007834e-1 5.095599767453e-1 4.793452854729e-2 3.228878327038e-2 2.986665081980e-3 3.643401090124e-2 4.696826967265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010804541728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859727495613e-1 5.872730224741e-1 3.743435870048e-1 5.764952563803e-1 4.115121324776e-1 5.546004291648e-1 3.057035601742e-1 5.156338872242e-1 4.908665662997e-2 6.629386540075e-2 7.200493410855e-2 5.697656483809e-2 5.490789628928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975560013962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033903977162e-1 5.817532071536e-1 3.950386536865e-1 6.030317400431e-1 3.739532951080e-1 5.406961600088e-1 2.831123810386e-1 5.252677651839e-1 5.138265041520e-2 5.739777515175e-2 5.264454424557e-2 5.498546919430e-2 5.290597501639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019067207845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904447169546e-1 5.083355428943e-1 4.761922323754e-1 7.515703322738e-1 4.425799975108e-1 4.686825594148e-1 1.951555444734e-1 5.218224622093e-1 4.630698513527e-2 2.709726230997e-2 7.140128797020e-3 3.535464464157e-2 4.838479885459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993861228075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770138921802e-1 5.193743720664e-1 4.415162517545e-1 7.518987642954e-1 4.400331009056e-1 5.072824977949e-1 1.791081970972e-1 5.128808589750e-1 4.737452391488e-2 3.325585110800e-2 2.814073935477e-3 3.389661560477e-2 4.741222844302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991194390760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869387272102e-1 5.923059220040e-1 3.813944437191e-1 5.904016068680e-1 3.788605206245e-1 5.500959716034e-1 2.880708404622e-1 5.339064954663e-1 4.929245756760e-2 6.226374462720e-2 6.601045905139e-2 5.657033248432e-2 5.508286907201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034025351191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980076057755e-1 5.103935794085e-1 4.549103600368e-1 7.739133202699e-1 5.136410658402e-1 5.088564735907e-1 1.728783263746e-1 4.446370030995e-1 4.900908659542e-2 3.129807297212e-2 8.975020070079e-3 2.133033646499e-2 4.617510069307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993913121757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698729630011e-1 5.220133582542e-1 4.472017328165e-1 7.341416118190e-1 4.389173764671e-1 5.177264986143e-1 1.941000080040e-1 5.013770288312e-1 5.107976226366e-2 3.692768521965e-2 2.942652226842e-3 3.256435031489e-2 4.504809392439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990209323496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.686452487965e-1 5.233317027044e-1 4.507169306118e-1 7.473008727038e-1 4.300453132062e-1 5.088939063445e-1 1.806648870424e-1 5.139449680188e-1 4.871780702817e-2 3.533845385030e-2 2.607266220497e-3 3.363233126727e-2 4.636963570129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024896307161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066273739595e-1 5.054584711515e-1 4.569506065921e-1 7.419570692117e-1 4.755843743706e-1 5.148518616371e-1 1.884963972703e-1 4.737598290301e-1 5.040799119283e-2 3.112622797159e-2 8.928246798578e-3 2.531912815750e-2 4.542872981775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975837480812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868486083675e-1 5.902021453950e-1 3.749586014386e-1 5.902257850168e-1 3.883787491807e-1 5.593321951344e-1 2.880319625202e-1 5.152949186044e-1 5.188914366909e-2 6.154739969694e-2 5.901328676926e-2 5.635255146812e-2 5.376213355110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023362802992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896457672866e-1 5.088918020512e-1 4.617871504411e-1 7.636738723572e-1 4.437303813808e-1 4.794455433306e-1 1.918160097782e-1 5.205574693609e-1 4.508429266730e-2 2.636094620168e-2 5.244014142740e-3 3.672680122927e-2 5.039875276481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014349477314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842766162868e-1 5.118360266637e-1 4.544907481927e-1 7.524859028924e-1 4.378824661678e-1 5.113694898937e-1 1.931859100971e-1 5.032955580823e-1 4.953805732547e-2 3.536904243098e-2 4.281671171391e-3 3.032715999471e-2 4.601082811527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013011600177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908707810950e-1 5.105292582634e-1 4.626322755298e-1 7.668087163038e-1 4.537869837509e-1 4.963894428272e-1 1.806762787820e-1 4.897597595401e-1 4.781501974100e-2 3.231865001716e-2 5.522613687628e-3 2.920593740973e-2 4.669588322907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000063573179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870163484598e-1 5.880522111717e-1 3.844568122821e-1 5.891758513973e-1 3.807966375967e-1 5.043541948000e-1 2.952035336821e-1 5.769619635926e-1 5.418951593706e-2 5.066934390357e-2 6.838266653126e-2 6.911212823102e-2 5.169236559336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987071732828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026142483707e-1 5.805573750313e-1 3.799130015557e-1 6.098736627109e-1 4.001488445944e-1 4.933639660372e-1 2.845216442053e-1 5.551620316811e-1 5.654514448387e-2 5.620315888603e-2 5.707231386904e-2 6.074781131699e-2 5.034853008569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005743330530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866578357736e-1 5.129252104310e-1 4.534278554671e-1 7.484576971559e-1 4.444615579173e-1 5.101426358478e-1 1.886430881648e-1 4.975199128955e-1 4.842724495283e-2 3.406224435274e-2 4.558702331298e-3 2.997949661566e-2 4.647984862412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007065644478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991538968061e-1 5.104888939965e-1 4.788817089653e-1 7.409834593958e-1 4.459423457383e-1 4.710786828981e-1 1.814612761520e-1 5.173427695769e-1 4.621674747713e-2 2.544033402158e-2 5.670247535990e-3 3.596732101441e-2 4.843796089962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999028730434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796190525815e-1 5.184053640065e-1 4.383927001718e-1 7.603679412272e-1 4.551115769062e-1 5.057607503945e-1 1.762424829209e-1 4.994932173467e-1 4.680728533207e-2 3.336664864040e-2 2.298556544561e-3 3.460148566531e-2 4.856166869649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991211628075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739559749863e-1 5.211793671858e-1 4.441753020198e-1 7.437445366593e-1 4.441871395504e-1 5.020817815655e-1 1.814651166498e-1 5.136841119329e-1 4.580559565447e-2 3.325362224294e-2 2.705419142647e-3 3.617746510620e-2 4.879619537875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012278441867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872056506355e-1 5.089226932431e-1 4.608601737298e-1 7.835302101566e-1 4.452560844117e-1 4.790664108995e-1 1.785771278319e-1 5.084941053431e-1 4.623818979239e-2 2.681296190874e-2 3.647741725990e-3 3.497036769630e-2 4.869672449213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992027873911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824893056197e-1 5.179207880794e-1 4.507916460304e-1 7.531402138852e-1 4.444872710632e-1 5.048665373469e-1 1.737675507363e-1 5.004362742447e-1 4.844714058946e-2 3.383695048611e-2 2.365665598711e-3 3.305578196071e-2 4.642274827083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993841523530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808322329635e-1 5.179042013018e-1 4.477347860838e-1 7.595198404485e-1 4.424919938564e-1 4.989958591264e-1 1.749978385962e-1 5.086859312829e-1 4.752328511270e-2 3.220257361632e-2 2.379673283743e-3 3.297474117457e-2 4.759856668264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989432952954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770348377632e-1 5.207961217699e-1 4.446575322933e-1 7.481867464190e-1 4.399311496857e-1 5.053891373229e-1 1.719913345770e-1 5.156386699831e-1 4.661784269777e-2 3.325423042118e-2 1.774127758756e-3 3.619661907879e-2 4.796460318300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998468253278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789534958662e-1 5.172774128538e-1 4.480864894181e-1 7.625917877693e-1 4.388504911199e-1 5.053164181723e-1 1.741493972287e-1 5.103554631951e-1 4.694802162956e-2 3.340196129872e-2 1.651290121070e-3 3.326774502150e-2 4.761827958410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014769071158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918840909604e-1 5.113599508638e-1 4.621794381218e-1 7.473178278346e-1 4.479080285628e-1 5.095993582239e-1 1.819585161880e-1 4.955987049798e-1 5.035762969234e-2 3.598459656024e-2 4.789064378526e-3 2.949456185955e-2 4.633730293202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993065175785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763994722254e-1 5.193360583129e-1 4.362950663761e-1 7.586212169331e-1 4.541146156157e-1 5.133476246725e-1 1.772230671310e-1 4.934479673517e-1 4.815214978918e-2 3.601193917366e-2 2.399126193910e-3 3.122297582951e-2 4.649389618027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021021367616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955816159058e-1 5.090484838650e-1 4.579801765046e-1 7.514312974741e-1 4.866327323656e-1 5.052638015181e-1 1.863452266448e-1 4.674848994165e-1 4.757753876412e-2 3.217547179834e-2 6.957930402731e-3 2.807233796359e-2 4.646985499301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002206396280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.748732878587e-1 5.976515837615e-1 3.900735857430e-1 5.820071457589e-1 3.683250883955e-1 5.307137834699e-1 3.023557141518e-1 5.624072018047e-1 5.719354441220e-2 6.099391851178e-2 6.415528774473e-2 6.211368037254e-2 4.934257429471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017731231955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909519759672e-1 5.129904912480e-1 4.628205924284e-1 7.476164220109e-1 4.596301959355e-1 5.045495266702e-1 1.893596473173e-1 4.862540252950e-1 4.824386834497e-2 3.374504434302e-2 6.142431477115e-3 2.822437526784e-2 4.720263564973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982957806666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934235345663e-1 5.841482322210e-1 4.089375367125e-1 5.763660849629e-1 3.886864334675e-1 5.007697613660e-1 2.926069796119e-1 5.589079748982e-1 5.356585435132e-2 5.163658044958e-2 6.292783254164e-2 6.314584942305e-2 4.783515209437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997777744397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991981717496e-1 5.832513927628e-1 3.972240620866e-1 5.912534537192e-1 3.768337485411e-1 5.077859259821e-1 2.959332648383e-1 5.631213610156e-1 5.604250312186e-2 5.916055710336e-2 6.024524169432e-2 5.732154618599e-2 5.040651559594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028579620258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841649059270e-1 5.132305130192e-1 4.670715836433e-1 7.678488740543e-1 4.890271859078e-1 4.980738104065e-1 1.854315853586e-1 4.620835633393e-1 4.800819718364e-2 3.249510377072e-2 7.409951428605e-3 2.792043595418e-2 4.581391026542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991138432275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783285026626e-1 5.187948617956e-1 4.377794674154e-1 7.542493380780e-1 4.372572769427e-1 5.143052189073e-1 1.749901381158e-1 5.128882571858e-1 4.796866928704e-2 3.310107118526e-2 1.830770686752e-3 3.241751451462e-2 4.722734549818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990720209374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749394192194e-1 5.202735973480e-1 4.309134317560e-1 7.486009698937e-1 4.440489473330e-1 5.144354910731e-1 1.826403810983e-1 5.103533359266e-1 4.642049407525e-2 3.295210574512e-2 2.569755863279e-3 3.378334977050e-2 4.878893027180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990027598378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786444280058e-1 5.209900371755e-1 4.413426526143e-1 7.473206259166e-1 4.453617204285e-1 5.062730189149e-1 1.770331514280e-1 5.083652217028e-1 4.601947794818e-2 3.326946834468e-2 2.293343357069e-3 3.404134362031e-2 4.907310892143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990758058828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739709002999e-1 5.207536898756e-1 4.433429721587e-1 7.481876231656e-1 4.357846189189e-1 5.117372855799e-1 1.819351860135e-1 5.101915277247e-1 4.822721778866e-2 3.371255707139e-2 2.460486939984e-3 3.377445682618e-2 4.667953646456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993018869162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720728285256e-1 5.209246840920e-1 4.376040836538e-1 7.535765252892e-1 4.336852480927e-1 5.118949987823e-1 1.791141653368e-1 5.199773324381e-1 4.713722539979e-2 3.303895575833e-2 1.903131727157e-3 3.383766014191e-2 4.825202992457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996325217277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756080109319e-1 5.193996293917e-1 4.351930407611e-1 7.541965249036e-1 4.441299104319e-1 5.177676643357e-1 1.776145282882e-1 5.095941788952e-1 4.778668028154e-2 3.343263577071e-2 1.678851898542e-3 3.250960891687e-2 4.741395246982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995539547235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787588194257e-1 5.178076149895e-1 4.439818655626e-1 7.578873591257e-1 4.421875795655e-1 5.074060858363e-1 1.792979909236e-1 5.041533713342e-1 4.827927345354e-2 3.330071416610e-2 2.501571385731e-3 3.348340081405e-2 4.649390065263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017109480175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979058924585e-1 5.092487831377e-1 4.871680008782e-1 7.534714871282e-1 4.506794902639e-1 4.614008637959e-1 1.838584956302e-1 5.129218613956e-1 4.552402936191e-2 2.356945126346e-2 6.497587166646e-3 3.638958809638e-2 4.847394959844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001968938242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747865864680e-1 5.190778926498e-1 4.297703508986e-1 7.461432034476e-1 4.341395052470e-1 5.258342958676e-1 1.895486587696e-1 5.127516066300e-1 4.946149366606e-2 3.648612681381e-2 4.044748522356e-3 3.342716275366e-2 4.649730650827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991891185790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780880322516e-1 5.185982491079e-1 4.408526485985e-1 7.442385702122e-1 4.358048309884e-1 5.107515719280e-1 1.839068654811e-1 5.121292214823e-1 4.803863101379e-2 3.482857037350e-2 3.387540842240e-3 3.426876032121e-2 4.699769318895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023671965272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932389764978e-1 5.135645732415e-1 4.504600736858e-1 7.532512625713e-1 4.756887265097e-1 5.052994513612e-1 1.834431991773e-1 4.825353685293e-1 4.804542580947e-2 3.326203615086e-2 7.036613892370e-3 3.061409364104e-2 4.723216420461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.939873766893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850175338371e-1 5.953982811299e-1 3.872631551755e-1 5.511792866059e-1 4.168695218012e-1 5.412260830971e-1 2.744656664113e-1 5.300103314122e-1 4.640580294371e-2 6.375389697724e-2 4.530732723227e-2 4.657271273549e-2 5.640416753366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011259653775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.644538904647e-1 5.207217850941e-1 4.453634769375e-1 7.620105974939e-1 4.274362429724e-1 5.121242581161e-1 1.919911496324e-1 5.195150130926e-1 4.843135407778e-2 3.464510971707e-2 1.997141168030e-3 3.437206042361e-2 4.819757458433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977612929115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673745096259e-1 5.368180613289e-1 4.417055025798e-1 6.960532301690e-1 4.143371664284e-1 4.975322283756e-1 2.017652661031e-1 5.484820013821e-1 4.618883953309e-2 2.913932555429e-2 1.005410040225e-2 3.816874361742e-2 4.999395401527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.941673805667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.765508053002e-1 6.107584473293e-1 3.831832417814e-1 5.473774397697e-1 3.857133901725e-1 5.623759371733e-1 2.601194834726e-1 5.519196377413e-1 5.292683242117e-2 4.947870131041e-2 5.415976930315e-2 5.775983926270e-2 4.935028062919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.047657100451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934159196427e-1 5.040723174843e-1 4.851524852547e-1 8.084686759919e-1 4.653538807698e-1 4.591479426325e-1 1.755085471438e-1 4.935801039826e-1 4.661119307242e-2 2.858899650304e-2 8.030827043103e-3 3.001547999822e-2 4.971073093221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014114611066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895113518394e-1 5.101124554004e-1 4.484071463685e-1 7.795100768245e-1 4.529833024778e-1 5.029737767474e-1 1.726467020480e-1 4.916213801301e-1 4.841557345128e-2 3.633170836434e-2 3.515333577411e-3 3.075010764992e-2 4.733569618700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993813708026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825754628477e-1 5.168354857160e-1 4.452175900788e-1 7.569216115401e-1 4.451554761881e-1 5.041065229409e-1 1.705597741965e-1 5.062915625115e-1 4.691297388018e-2 3.324126411583e-2 1.927608879542e-3 3.713447848795e-2 4.693389664240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985341715257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751485656534e-1 5.234287435244e-1 4.509768374370e-1 7.237583439438e-1 4.443510548542e-1 5.018202303946e-1 1.824117615336e-1 5.123968862073e-1 4.728490987539e-2 3.399709373764e-2 2.166928365662e-3 3.983141604942e-2 4.776894368049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001678963091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820465999899e-1 5.139583466946e-1 4.553466843609e-1 7.684778188613e-1 4.362089289089e-1 4.975426608248e-1 1.837853811550e-1 5.029938016388e-1 4.848142047457e-2 3.170862295836e-2 3.178133523365e-3 3.176297325417e-2 4.618759044648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.916538039980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.248744613433e-1 5.788261189754e-1 3.981206976393e-1 5.772175820150e-1 4.336485282592e-1 5.420709893875e-1 2.224705275704e-1 5.234790275553e-1 4.545926646959e-2 4.943031717486e-2 3.159430869124e-2 3.738733021778e-2 5.195888468075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.912703126080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.731561795996e-1 6.088917071191e-1 4.005444588565e-1 5.491483050495e-1 3.917635167847e-1 5.432424595045e-1 2.578717429214e-1 5.376085824400e-1 5.179468629323e-2 4.917481732943e-2 4.751589836237e-2 5.492962088011e-2 4.706115093903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994099741769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819775433432e-1 5.310014333495e-1 4.709854019783e-1 7.121830202980e-1 4.369364531786e-1 4.759799554778e-1 1.860543737383e-1 5.274384423489e-1 4.606751056291e-2 2.867715601869e-2 1.098946702517e-2 3.727513611298e-2 4.853384833671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999521765093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884664136015e-1 5.126355120499e-1 4.383102486151e-1 7.535771240172e-1 4.448008728695e-1 5.118958663589e-1 1.848381160659e-1 4.989179328346e-1 4.845450115021e-2 3.547862252992e-2 4.925519454281e-3 3.123323950256e-2 4.598779604335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993871498290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825292402001e-1 5.154512802546e-1 4.390734649924e-1 7.639277439466e-1 4.429569321767e-1 5.072972389984e-1 1.737785116216e-1 5.073305191811e-1 4.706597129117e-2 3.237724320313e-2 1.828135007610e-3 3.298528421462e-2 4.726993320162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011037127988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860585585043e-1 5.165407583127e-1 4.349582930181e-1 7.391000950974e-1 4.475443686174e-1 5.219894206266e-1 1.913446466853e-1 5.042803547644e-1 4.829068679263e-2 3.152034409079e-2 7.185614798130e-3 3.492390244512e-2 4.730008423523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984718679087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858995655557e-1 5.180793882460e-1 4.432421606962e-1 7.308980011149e-1 4.381718126853e-1 5.125698294921e-1 1.811520650596e-1 5.072846774187e-1 4.828170617025e-2 3.401373037880e-2 3.967409633655e-3 3.472400600366e-2 4.643432663189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992429970492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716140463845e-1 5.222703808149e-1 4.373885130424e-1 7.482160807630e-1 4.394573057156e-1 5.084770450169e-1 1.824396146402e-1 5.170565235305e-1 4.582407006814e-2 3.306281983535e-2 2.540481406930e-3 3.415938534405e-2 4.992370392899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957197803588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902811196540e-1 5.907879833985e-1 4.150710975352e-1 5.688818626558e-1 3.836920980164e-1 5.083636064370e-1 2.736204453480e-1 5.621676273811e-1 5.246754459253e-2 4.850241309378e-2 5.829128050210e-2 5.727221381803e-2 4.779851115566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014842626352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893203801611e-1 5.120865235486e-1 4.566881068334e-1 7.529174405648e-1 4.514701535917e-1 5.087503648115e-1 1.865156801770e-1 4.929756556398e-1 4.762093423451e-2 3.326657598275e-2 6.031373196229e-3 2.956921102369e-2 4.763022658686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996918553626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740011369083e-1 5.198239715014e-1 4.362673146974e-1 7.577971373135e-1 4.417699857224e-1 5.162540834826e-1 1.777231259135e-1 5.087834540042e-1 4.837445392090e-2 3.540575037326e-2 1.673441928111e-3 3.192537049094e-2 4.711932736917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000415332927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769266868907e-1 5.180573240943e-1 4.489114086266e-1 7.566566949905e-1 4.315946699809e-1 5.087388196118e-1 1.793561265478e-1 5.136108565900e-1 4.846511416353e-2 3.583262774585e-2 1.708502656279e-3 3.373931257034e-2 4.681718845874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993163196816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.646960160541e-1 5.256885617964e-1 4.307125114951e-1 7.354379396485e-1 4.432692021835e-1 5.239124371280e-1 1.894584008124e-1 5.106756380530e-1 4.895878886542e-2 3.722341572476e-2 2.644311685109e-3 3.339103406354e-2 4.709493930624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017795069829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918373602790e-1 5.080839384695e-1 4.587838027935e-1 7.668700944931e-1 4.474543627718e-1 5.083249787045e-1 1.818366979394e-1 4.897853516789e-1 4.979699229268e-2 3.428521641857e-2 5.508675701356e-3 2.963825444100e-2 4.558934384610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000577712702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860603843070e-1 5.149345250642e-1 4.556704641746e-1 7.642767344169e-1 4.357393837101e-1 5.048555157703e-1 1.688283937236e-1 5.047264856684e-1 4.877220928680e-2 3.603722272057e-2 1.809520367662e-3 3.335462726977e-2 4.551224622214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999541423359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.666203461718e-1 5.230811064213e-1 4.373766781253e-1 7.549851077379e-1 4.392627141609e-1 5.144134120752e-1 1.821441068101e-1 5.153626163537e-1 4.762707875616e-2 3.579705066101e-2 1.646988203308e-3 3.311572878713e-2 4.810848909476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017080628072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753645757014e-1 5.175260818320e-1 4.393969304287e-1 7.452901722402e-1 4.740167224426e-1 5.184890136964e-1 1.958070142703e-1 4.839817374019e-1 4.846321872105e-2 3.507072494412e-2 6.256749193933e-3 2.978376115035e-2 4.763392604931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991926137979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725297023893e-1 5.214851638378e-1 4.328202813094e-1 7.493074022024e-1 4.373946733150e-1 5.158339770567e-1 1.822603518627e-1 5.153132841013e-1 4.727660683961e-2 3.274323716029e-2 1.870051902267e-3 3.476106756497e-2 4.833033843739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993082413090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766434429438e-1 5.215608756546e-1 4.431744481826e-1 7.502052243722e-1 4.418524437766e-1 5.057135279650e-1 1.749261286861e-1 5.144703805833e-1 4.653421739962e-2 3.303301769935e-2 2.165016820470e-3 3.470939555953e-2 4.809429344692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999905719226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.662980903994e-1 5.224333489452e-1 4.399376519759e-1 7.481485012967e-1 4.309406139662e-1 5.180848813523e-1 1.897662728691e-1 5.181150615199e-1 4.852574604271e-2 3.382752006676e-2 2.578502698086e-3 3.406268661294e-2 4.718684148089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006972701735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023666506693e-1 5.804855540858e-1 4.041743920183e-1 5.953607581136e-1 3.833324983998e-1 5.333258525089e-1 2.993319090295e-1 5.107724134152e-1 5.188875616228e-2 6.447669052088e-2 6.800605171011e-2 6.005109372619e-2 5.340008137499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.948899477993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.278225278793e-1 5.682216092716e-1 3.970954120498e-1 6.074863152757e-1 4.164813338355e-1 5.261096065544e-1 2.637438346804e-1 4.896419024402e-1 4.848905821578e-2 5.412181220045e-2 5.006170199370e-2 4.822614843128e-2 5.139821516513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012104825925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879356948095e-1 5.107029745084e-1 4.565703910729e-1 7.530010907859e-1 4.409308469655e-1 4.801962089940e-1 1.880365262760e-1 5.293812909624e-1 4.562569830486e-2 2.843692740257e-2 4.368313041589e-3 3.638758725642e-2 5.053127554540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994901497391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722045521248e-1 5.204156755085e-1 4.598434306155e-1 7.496383207927e-1 4.292505185941e-1 5.001628289017e-1 1.836759421268e-1 5.139251118951e-1 4.941573304109e-2 3.195586645346e-2 2.929548525735e-3 3.497455266264e-2 4.650941614824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023973546471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918915315538e-1 5.078030072741e-1 4.481390536466e-1 7.842761291445e-1 4.544597885610e-1 4.813695174936e-1 1.772927857263e-1 5.128862253541e-1 4.677960722638e-2 2.856770588869e-2 2.781709545492e-3 3.650709062586e-2 5.121939443069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007427803949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870126374264e-1 5.145385117800e-1 4.254495393950e-1 7.473641066194e-1 4.689829285277e-1 5.285223490556e-1 1.827950496568e-1 4.896040774392e-1 4.918081994737e-2 3.452079610058e-2 3.986993069420e-3 2.832506276011e-2 4.714493217150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994800784431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840241167745e-1 5.158823816566e-1 4.519239861097e-1 7.603029155346e-1 4.413605639063e-1 4.998893614146e-1 1.750557532373e-1 5.034375824222e-1 4.767366284469e-2 3.312908846526e-2 2.603675968427e-3 3.315019252903e-2 4.636750356775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995850128488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745075362791e-1 5.210192505438e-1 4.416624608415e-1 7.490181291783e-1 4.438639946016e-1 5.124269200287e-1 1.784980853734e-1 5.097244641938e-1 4.932051920008e-2 3.322101781249e-2 2.550897142957e-3 3.237182700172e-2 4.766502629109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944954427155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.171165133628e-1 5.788423654178e-1 4.153310602112e-1 5.810652602927e-1 4.042989349256e-1 5.327968427639e-1 2.609952115284e-1 5.050802188204e-1 4.881169923553e-2 4.938769140513e-2 5.419625405255e-2 4.829423776736e-2 4.873813737187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003970671130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938726567914e-1 5.100347077304e-1 4.344640555021e-1 7.504350827273e-1 4.616476549462e-1 5.181295690458e-1 1.793832486031e-1 4.898358943221e-1 4.863190737358e-2 3.456062178848e-2 4.084725306710e-3 3.135074814598e-2 4.753979884707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991245833198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727787912845e-1 5.217144850782e-1 4.384613010528e-1 7.495102094833e-1 4.434246452453e-1 5.090551074429e-1 1.811743643382e-1 5.114185907079e-1 4.725819322544e-2 3.211721804038e-2 2.324659918908e-3 3.403213115349e-2 4.797613622694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993529907563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694365498763e-1 5.214236303163e-1 4.475998859519e-1 7.471852120744e-1 4.321559664085e-1 5.062914404480e-1 1.887256783779e-1 5.161932532141e-1 4.820450490943e-2 3.215780587162e-2 3.255319374854e-3 3.404369066417e-2 4.685697007580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008670295073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025805726342e-1 5.090157363697e-1 4.527263751302e-1 7.394945122098e-1 4.770399644655e-1 5.026188854471e-1 1.832374135082e-1 4.818213905584e-1 4.678436168313e-2 3.448038395287e-2 6.022813674570e-3 2.607627904614e-2 4.677160639342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015063166254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833511697668e-1 5.880230532212e-1 3.744166100494e-1 5.955932608990e-1 3.914064296320e-1 5.504284941534e-1 3.065052329110e-1 5.155919783431e-1 5.162524760377e-2 6.953783277231e-2 6.787629504012e-2 6.272009686642e-2 5.798746499511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014050895067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941569740965e-1 5.102354373793e-1 4.566281178758e-1 7.516885554599e-1 4.477172608058e-1 4.901724841981e-1 1.819279233997e-1 5.208140585724e-1 4.655541853807e-2 2.509399076550e-2 4.329235582539e-3 3.623376815498e-2 4.849767023811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997481180829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766915618562e-1 5.183789954160e-1 4.459155930304e-1 7.652781836184e-1 4.392898376856e-1 5.021887146549e-1 1.769176364974e-1 5.075403314279e-1 4.740249232610e-2 3.344240895642e-2 2.429388342433e-3 3.463457050098e-2 4.737146651617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990237270598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755243788700e-1 5.204791669053e-1 4.410425465389e-1 7.506169768211e-1 4.410606649724e-1 5.146104172211e-1 1.744742271205e-1 5.087459637108e-1 4.798555397061e-2 3.436506350887e-2 1.802870011606e-3 3.251111570034e-2 4.701832524638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004054378955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838558623786e-1 5.140312781698e-1 4.495387668140e-1 7.735900521568e-1 4.447701563939e-1 4.975638363081e-1 1.741334694523e-1 5.048407150405e-1 4.662826883473e-2 3.183084025679e-2 2.308199427590e-3 3.295277525989e-2 4.801015846208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996612954175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815381134870e-1 5.171973674437e-1 4.561189621839e-1 7.567404926511e-1 4.446347007001e-1 4.957212033511e-1 1.720608704467e-1 5.061298280269e-1 4.694087432676e-2 3.389771996973e-2 2.682774127962e-3 3.604789492768e-2 4.690215253216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022992265988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922727472101e-1 5.072641373550e-1 4.581272935070e-1 7.729614140169e-1 4.484219666731e-1 4.865238237407e-1 1.808476755986e-1 5.146266704390e-1 4.666627114214e-2 2.770972814730e-2 4.464322912598e-3 3.461425001150e-2 4.849196523353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995992383322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718514793541e-1 5.220028110431e-1 4.351101498397e-1 7.429353200730e-1 4.473785579056e-1 5.128005365337e-1 1.846429321295e-1 5.122742705754e-1 4.694211865004e-2 3.385108835759e-2 2.651417587924e-3 3.493694738791e-2 4.861475388430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994477537523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758846675372e-1 5.189394210356e-1 4.411595722071e-1 7.574607368652e-1 4.390973550510e-1 5.121444282274e-1 1.761525874930e-1 5.112019704826e-1 4.820024369366e-2 3.245134612051e-2 1.921245737106e-3 3.290205350398e-2 4.696190956823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996399065270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842150059343e-1 5.154725323174e-1 4.477535381909e-1 7.608884893406e-1 4.448059665356e-1 5.047449832513e-1 1.715871686687e-1 5.030811901075e-1 4.762183863192e-2 3.299343077357e-2 2.208135807353e-3 3.459195148946e-2 4.643483422124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996483628124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808547609438e-1 5.177006322704e-1 4.357223285630e-1 7.602199192308e-1 4.467819635406e-1 5.166009461208e-1 1.714659169109e-1 5.044332161001e-1 4.838081613595e-2 3.351202583065e-2 1.719928431491e-3 3.212299307399e-2 4.696818097164e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.017816142161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.252932421773e0 3.801134170468e-1 1.215410405240e0 1.129014163128e0 1.881247613077e0 1.196007859450e-1 6.988799605638e-2 -7.644147500526e-2 5.090741555031e-3 1.680663428799e-2 1.151603301436e-2 9.441330825668e-3 3.196075217120e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996905912127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217710946091e0 3.974143817539e-1 1.707285376585e0 1.149648971425e0 1.322038466099e0 -1.679520783237e-2 7.086363614940e-2 9.975858741676e-2 4.256848671438e-3 1.105102853177e-2 1.397651301612e-2 1.491978484845e-2 4.776579370107e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992544819927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218684610711e0 3.973334800294e-1 1.684437087676e0 1.136132266286e0 1.357342285085e0 -9.376222121655e-3 7.396677850104e-2 8.662834636673e-2 3.896618831656e-3 1.109947287643e-2 1.297683129231e-2 1.465775087205e-2 4.765513520717e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988222425396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203693626311e0 4.068273107756e-1 1.153498503024e0 1.138824778249e0 1.868270207586e0 1.516438551422e-1 7.938434233445e-2 -6.400258343091e-2 5.713597449868e-3 1.764807049788e-2 1.310903432237e-2 9.858376169466e-3 3.753306965825e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.114439197935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.464523559048e0 2.675472161519e-1 1.654000793047e0 1.238717357953e0 1.500555826456e0 -4.495370025547e-2 -1.331032053338e-3 -2.719637379080e-3 3.889183952756e-3 1.052736368398e-2 8.102676356659e-3 1.136007350513e-2 4.219517468732e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.216354884421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.660234700174e0 1.561818221882e-1 1.711438610245e0 1.238592170935e0 1.628006286879e0 -9.783379010900e-2 -4.451701754205e-2 -6.484176165010e-2 2.415698954979e-3 8.682651203545e-3 6.729664465752e-3 8.536682184915e-3 2.729166492691e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980880620541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205771856914e0 4.064226811883e-1 1.160393469109e0 1.138273210923e0 1.863225367652e0 1.460747240206e-1 7.652015335081e-2 -6.289164130130e-2 4.648949455906e-3 1.693524394551e-2 1.257265117120e-2 9.338924105441e-3 3.595030006815e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971805088146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171373650103e0 4.247685011839e-1 1.646219870907e0 1.131848162233e0 1.355197034569e0 6.513989268896e-3 8.838194041514e-2 9.627258603425e-2 4.165046873318e-3 1.199276248597e-2 1.348530517859e-2 1.641448997091e-2 5.171748922798e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951629220644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.165657898807e0 4.289477817465e-1 1.138685268138e0 1.108637534162e0 1.833048588122e0 1.797687298400e-1 9.156671659703e-2 -4.616981196518e-2 5.766966609777e-3 1.733471137959e-2 1.445608012699e-2 9.850273168886e-3 4.078483911396e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954541612076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155023905972e0 4.338721389214e-1 1.615286999755e0 1.120184464942e0 1.357384765204e0 1.935004196533e-2 9.710405515663e-2 1.033079507050e-1 4.659599787432e-3 1.243853789048e-2 1.356595348950e-2 1.633621128392e-2 6.026987002191e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973078927069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192792098962e0 4.134191432869e-1 1.680512464209e0 1.109061648529e0 1.352504732185e0 -4.130377055729e-3 8.641142388868e-2 9.365552772205e-2 4.068898685652e-3 1.165479577185e-2 1.256789817663e-2 1.545909023988e-2 5.101582468251e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.942656066167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.141722595290e0 4.409306515753e-1 1.661659695925e0 1.122715129972e0 1.293455752328e0 1.160898564836e-2 8.867333045202e-2 1.302068707385e-1 4.508097908744e-3 1.187269397595e-2 1.458675766585e-2 1.567092159491e-2 5.044583091646e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992008123435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229847475063e0 3.937823641968e-1 1.696021840371e0 1.097924216876e0 1.378461078353e0 -1.569516614918e-2 7.896772483086e-2 8.573123955906e-2 4.024124986626e-3 1.123023752813e-2 1.212088276058e-2 1.468268700284e-2 4.909418056732e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973693585748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203807935194e0 4.089648056420e-1 1.691057841916e0 1.105956426998e0 1.339095846406e0 -6.980863359968e-3 8.347125878764e-2 1.001219065057e-1 3.989044804516e-3 1.140162583409e-2 1.284455797849e-2 1.514313680117e-2 4.820062240437e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000012684006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238505315882e0 3.888051621120e-1 1.700383470154e0 1.132871452189e0 1.352490239714e0 -1.681408185473e-2 7.408861403880e-2 8.320479256780e-2 3.889587484090e-3 1.095339342245e-2 1.240884515842e-2 1.460065378512e-2 4.625239353377e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.943107845320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.146389875703e0 4.370963911987e-1 1.109293232528e0 1.132558231960e0 1.821743384565e0 1.853571691312e-1 9.825964624156e-2 -4.044638060674e-2 6.054768546106e-3 1.771149450951e-2 1.454904816945e-2 1.018914439063e-2 4.351838984958e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.131143518152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.346699815716e0 3.073048415846e-1 1.531356802474e0 1.187877175266e0 1.842974678658e0 -6.530702512571e-2 6.414954545445e-2 -1.199361962939e-1 2.171794225803e-3 1.252080150835e-2 1.070707678782e-2 9.222168307469e-3 1.402039588408e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969374094483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185689260844e0 4.175518355666e-1 1.678387091168e0 1.126774742225e0 1.319585297144e0 1.953487038587e-4 7.695754159726e-2 1.135785770449e-1 4.634223944034e-3 1.141507658995e-2 1.429264298279e-2 1.513489369886e-2 5.177562973875e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.006616547256e-2" y3="-4.265349476966e-2" z3="1.091885466912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188331784669e0" y3="6.650532392653e-1" z3="9.291889199906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.183510170136e0" y3="2.107901448532e0" z3="-1.429168688626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846397891979e-2" y3="2.875275624011e0" z3="8.922910905925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520725470884e0" y3="-2.030930810729e-2" z3="1.211890470391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268919119413e0" y3="6.618096286719e-1" z3="-1.012946362777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278800534442e0" y3="2.185065605418e0" z3="-9.209099820817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529624801821e0" y3="2.845267865535e0" z3="2.590557199416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965053495609e0" y3="-7.226448179561e-3" z3="1.698043980068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718690028043e0" y3="6.907267101248e-1" z3="1.703365072538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707266513150e0" y3="2.118422803542e0" z3="2.023160792924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927257589042e0" y3="2.850424344688e0" z3="-4.543210872388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387151010885e0" y3="-3.092442186678e-2" z3="4.888557490733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194180433438e0" y3="6.631983910302e-1" z3="8.885933361752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208670189308e0" y3="2.105347659704e0" z3="-1.602424194924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437409893839e0" y3="2.847210274682e0" z3="1.141851461083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882821833943e0" y3="-2.281276659895e-2" z3="1.581847153283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649071843578e0" y3="6.979494628948e-1" z3="-2.402401830265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634496212359e0" y3="2.139972201715e0" z3="1.973201356054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854163787689e0" y3="2.847120452116e0" z3="3.659349027070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230175039194e1" y3="-2.825774543397e-2" z3="1.969451042206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106870864944e1" y3="6.887527297854e-1" z3="2.507774660012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107324844239e1" y3="2.144330009304e0" z3="3.338977976578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226515338260e1" y3="2.863454670585e0" z3="2.376492323593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471357612218e1" y3="6.070830064202e-3" z3="4.159539972903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351276728726e1" y3="6.697828671210e-1" z3="1.581226050481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347768551546e1" y3="2.119666145154e0" z3="-6.828501829671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475897774735e1" y3="2.873878943614e0" z3="-6.300336817240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724969554683e1" y3="1.141966854829e-2" z3="-2.082406371280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592837750879e1" y3="7.670776211287e-1" z3="-1.764287164206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600351045068e1" y3="2.164928349191e0" z3="1.672163615609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719740445523e1" y3="2.845136269027e0" z3="2.325239961796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969645351391e1" y3="1.271177010892e-2" z3="1.189015388782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846422647368e1" y3="7.478568449336e-1" z3="9.770016343800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841831625550e1" y3="2.122134483931e0" z3="1.801061048742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965084569823e1" y3="2.850878800162e0" z3="-6.673383698921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529498735563e-2" y3="4.242139804150e0" z3="1.745971806357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215792582622e0" y3="4.960439385268e0" z3="1.937812349572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200779828355e0" y3="6.386354777049e0" z3="2.601274678484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837547496821e-2" y3="7.094891676103e0" z3="2.242703852875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506559128286e0" y3="4.256300583364e0" z3="3.166459619789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271932372930e0" y3="4.954667780446e0" z3="2.465595728286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244965246499e0" y3="6.358851488072e0" z3="2.254764881761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463646938940e0" y3="7.106886391799e0" z3="2.489384844835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942094801132e0" y3="4.274169170072e0" z3="2.237669176656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725164319689e0" y3="4.972691190403e0" z3="3.354315338199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718831922907e0" y3="6.393277551091e0" z3="2.961943004432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916060272029e0" y3="7.075596050540e0" z3="1.627284713974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404011753163e0" y3="4.248221307409e0" z3="1.914057327606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165216309634e0" y3="4.949045622117e0" z3="2.349907016738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153938405745e0" y3="6.375723248341e0" z3="2.125886813229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369205558243e0" y3="7.065920645302e0" z3="8.835825632169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848392129080e0" y3="4.268869297247e0" z3="3.580741292129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620404965986e0" y3="4.969964725833e0" z3="2.744759581533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602228287003e0" y3="6.386719434113e0" z3="1.839225753865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836991197322e0" y3="7.084543173871e0" z3="1.407506200132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228213245227e1" y3="4.276228533588e0" z3="2.573575414717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106845669106e1" y3="4.988123327519e0" z3="3.126119478349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104489845844e1" y3="6.406183919043e0" z3="2.485758134026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229080039583e1" y3="7.124250326399e0" z3="2.663034125439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474072661304e1" y3="4.303039127165e0" z3="2.156411199850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352341085215e1" y3="4.998334541660e0" z3="2.848783106366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352764061221e1" y3="6.408080123841e0" z3="3.321721391658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476280185232e1" y3="7.097394119761e0" z3="2.875994408431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722396188623e1" y3="4.278577717971e0" z3="1.885173298990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597532671948e1" y3="4.986675822862e0" z3="2.121805106252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596269256620e1" y3="6.387909909482e0" z3="1.785793673518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717004353501e1" y3="7.136227650722e0" z3="-1.355131734189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968177287442e1" y3="4.281235157503e0" z3="1.423327866767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844176893369e1" y3="4.955237072717e0" z3="1.521096549122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849104347917e1" y3="6.380748608722e0" z3="-1.514342133503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969680915373e1" y3="7.110796554845e0" z3="1.756883898044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.129323378592e-2" y3="8.492737621542e0" z3="1.053924880639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214365390042e0" y3="9.224140672895e0" z3="1.906839534172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216444344305e0" y3="1.066255699358e1" z3="1.851737479967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.359454705855e-3" y3="1.139031071851e1" z3="9.568933135288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.401959074900e0" y3="8.491930371105e0" z3="2.743182555237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202054250115e0" y3="9.199126624543e0" z3="-1.458874051695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252129974833e0" y3="1.068340788042e1" z3="-1.218324404891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494467058094e0" y3="1.138863907487e1" z3="2.041896842130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.875803961174e0" y3="8.482914263498e0" z3="-2.113408373746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.601532638666e0" y3="9.238294413309e0" z3="-5.628435270999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673358655233e0" y3="1.066907687562e1" z3="2.329107810387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910337459806e0" y3="1.135007942517e1" z3="2.458056685054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391128745724e0" y3="8.494259930983e0" z3="-1.801997162113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129253318959e0" y3="9.245629201523e0" z3="-2.557640643341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136267617110e0" y3="1.066472931466e1" z3="5.701562789706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.341727805131e0" y3="1.133725181388e1" z3="1.861682518715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825407011614e0" y3="8.523273907529e0" z3="-1.051937293865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579338565620e0" y3="9.244673267348e0" z3="1.277745171382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577078689932e0" y3="1.061126048262e1" z3="1.877434493092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824057920854e0" y3="1.132800413638e1" z3="2.213393800450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230347968530e1" y3="8.485846064015e0" z3="1.096944809254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109539330861e1" y3="9.263899254792e0" z3="-1.327567186155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106800132768e1" y3="1.069825511978e1" z3="9.979429006651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227205499282e1" y3="1.137956234428e1" z3="9.018851455801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478885028157e1" y3="8.510773652963e0" z3="2.315769051642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355138978518e1" y3="9.161737237496e0" z3="-8.641521968827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352590026077e1" y3="1.068549975452e1" z3="-1.473472613080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477167136934e1" y3="1.139105326457e1" z3="9.241745692938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720677287641e1" y3="8.555530739022e0" z3="1.875629663191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597382387696e1" y3="9.253965826081e0" z3="2.366045226224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597937306400e1" y3="1.068689683763e1" z3="1.552255456777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722073423947e1" y3="1.136867579919e1" z3="1.441550978222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966485656328e1" y3="8.518228246460e0" z3="2.202032373356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842310047672e1" y3="9.235657526870e0" z3="2.337193547508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842368454968e1" y3="1.066584760252e1" z3="2.441511142755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967413928137e1" y3="1.136198344519e1" z3="2.280329140752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.433371983391e-2" y3="1.276334171197e1" z3="7.875556799413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182561393769e0" y3="1.350940939350e1" z3="2.011186465612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193034533054e0" y3="1.491095420268e1" z3="1.269799120528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.055584899674e-3" y3="1.563209810228e1" z3="-2.757815651077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506869208399e0" y3="1.277945803913e1" z3="2.178545615634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271510290908e0" y3="1.345097619542e1" z3="-1.761521872639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282313554168e0" y3="1.494988866510e1" z3="-2.203141611373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490233374893e0" y3="1.562858356417e1" z3="2.155334285947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927198135135e0" y3="1.276583678507e1" z3="3.138770438322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708512581477e0" y3="1.348452124497e1" z3="2.934945204268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695607715789e0" y3="1.491471977083e1" z3="3.060534419117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927242897451e0" y3="1.561567242298e1" z3="2.695981188041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364887047764e0" y3="1.275014784744e1" z3="2.890350296272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154058864492e0" y3="1.347387459192e1" z3="3.004293509204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161072406172e0" y3="1.488631252486e1" z3="2.766879516017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400060992373e0" y3="1.555087958608e1" z3="2.178201057417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824641649650e0" y3="1.271956029777e1" z3="2.588988721394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586519170412e0" y3="1.343949173256e1" z3="3.075395752340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588823283045e0" y3="1.483641302476e1" z3="2.612354918373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812705784869e0" y3="1.551739173236e1" z3="-1.490196597111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229036646693e1" y3="1.276353733283e1" z3="2.004547235714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217219576e1" y3="1.338152615431e1" z3="2.303033373884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106412462896e1" y3="1.480067341291e1" z3="-2.507509332546e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229955497106e1" y3="1.555595962380e1" z3="1.926513284804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474126549303e1" y3="1.279224215920e1" z3="1.245067568821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353241082896e1" y3="1.347517431499e1" z3="2.145658689082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351145981423e1" y3="1.490406718478e1" z3="2.514615243510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476965756535e1" y3="1.563130264597e1" z3="2.341100608837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725535053824e1" y3="1.281318817851e1" z3="-4.173911188268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599907847575e1" y3="1.355131315507e1" z3="-6.635234415038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600589323217e1" y3="1.496699906088e1" z3="2.757547108389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723887557893e1" y3="1.563761389608e1" z3="2.877567023845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969770822999e1" y3="1.278756352327e1" z3="2.404368845685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849274535576e1" y3="1.350692837421e1" z3="2.068945463285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848306310937e1" y3="1.490652067783e1" z3="2.437656246543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970555040425e1" y3="1.560351196614e1" z3="2.133664050631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961240022332e-2" y3="1.708291339431e1" z3="-1.875430932100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240455370627e0" y3="1.774897766288e1" z3="1.029890990791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219864624492e0" y3="1.915332485416e1" z3="1.259106437415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282177782034e-2" y3="1.984063929498e1" z3="8.798126892033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478018712541e0" y3="1.702994092654e1" z3="2.104580028443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287588793863e0" y3="1.776965722622e1" z3="4.454946142649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271655467661e0" y3="1.915178278912e1" z3="8.572637999885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506450275787e0" y3="1.985282969735e1" z3="1.563608046057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892485488736e0" y3="1.700820572441e1" z3="1.889954692517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694977141724e0" y3="1.773480948816e1" z3="2.210263705684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712905245057e0" y3="1.914869167437e1" z3="1.305956525646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944779284897e0" y3="1.986086764449e1" z3="1.095668549700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429573071840e0" y3="1.696741890590e1" z3="-1.779673357724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123805906186e0" y3="1.771491194263e1" z3="-1.661835500133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156534845161e0" y3="1.917987691298e1" z3="-5.531149196306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386036419230e0" y3="1.984068960722e1" z3="-3.477646867597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837472071373e0" y3="1.699567578452e1" z3="8.840224704099e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653603747774e0" y3="1.773094495765e1" z3="-1.609342134316e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640588589090e0" y3="1.912558030435e1" z3="9.602739480366e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868884203517e0" y3="1.983440687044e1" z3="1.034786080473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228764309529e1" y3="1.698126843755e1" z3="-1.102879383332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103105301550e1" y3="1.771647455042e1" z3="1.843774860505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108112056975e1" y3="1.912504350908e1" z3="5.041840922334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231554779620e1" y3="1.983956102925e1" z3="4.848953481615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478957076147e1" y3="1.702479819306e1" z3="1.228930125439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355970602172e1" y3="1.772862141214e1" z3="-2.376035922185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353776118105e1" y3="1.917533449379e1" z3="-4.757741886094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474676372028e1" y3="1.986879839250e1" z3="1.464483159854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723816867914e1" y3="1.704424655754e1" z3="2.536820705808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599954627787e1" y3="1.773926801853e1" z3="1.920822023806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600135198573e1" y3="1.916465169553e1" z3="4.741173155886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721105275955e1" y3="1.985090623785e1" z3="5.940684847926e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967913340349e1" y3="1.703106894758e1" z3="1.711821014483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846240917391e1" y3="1.774943736969e1" z3="1.931692474244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844175451241e1" y3="1.915648715967e1" z3="1.177907531516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967152311377e1" y3="1.987263713633e1" z3="1.292104060106e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.001200742211e-1" y3="1.634880388487e1" z3="-1.505017102151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.814130228826e0" y3="1.723906932509e1" z3="-1.440942567316e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297414722199e1" y3="1.731280905738e1" z3="-1.468051304489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350726965158e0" y3="1.411941982228e1" z3="-1.392157275505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.037558563765e1" y3="1.482842423182e1" z3="-1.320243543742e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.667761046395e1" y3="1.364957089805e1" z3="-1.431645615702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.269832599377e0" y3="9.930540656297e0" z3="-1.404298042656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.851668331626e0" y3="8.824287318231e0" z3="-1.474071767732e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355637708525e1" y3="9.863084531875e0" z3="-1.341187761203e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.208163118517e0" y3="8.906374601613e0" z3="-1.373244755862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041421137185e1" y3="8.871314966696e0" z3="-1.382611663124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784563203933e1" y3="6.817156049929e0" z3="-1.369516839384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862238336844e0" y3="2.517417608429e0" z3="-1.369967230191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.524999516016e0" y3="2.505861725168e0" z3="-1.358390771365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413722135294e1" y3="2.513465980249e0" z3="-1.316365662068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290323399683e0" y3="1.509091896807e0" z3="-1.323939376787e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.764449367012e0" y3="1.021597508333e0" z3="-1.565428564564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662238716871e1" y3="4.827766477531e-1" z3="-1.436672604763e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0427,.1092;-1.1883,.6651,.0929;-1.1835,2.1079,-.1429;.0185,2.8753,.0892;2.5207,-.0203,.1212;1.2689,.6618,-.1013;1.2788,2.1851,-.0921;2.5296,2.8453,.2591;4.9651,-.0072,.1698;3.7187,.6907,.1703;3.7073,2.1184,.2023;4.9273,2.8504,-.0454;7.3872,-.0309,.0489;6.1942,.6632,.0889;6.2087,2.1053,-.1602;7.4374,2.8472,.1142;9.8828,-.0228,.1582;8.6491,.6979,-.2402;8.6345,2.14,.1973;9.8542,2.8471,.3659;12.3018,-.0283,.1969;11.0687,.6888,.2508;11.0732,2.1443,.3339;12.2652,2.8635,.2376;14.7136,.0061,.0416;13.5128,.6698,.1581;13.4777,2.1197,-.0683;14.759,2.8739,-.063;17.2497,.0114,-.2082;15.9284,.7671,-.1764;16.0035,2.1649,.1672;17.1974,2.8451,.2325;19.6965,.0127,.1189;18.4642,.7479,.0977;18.4183,2.1221,.1801;19.6508,2.8509,-.0667;.0253,4.2421,.1746;-1.2158,4.9604,.1938;-1.2008,6.3864,.2601;.0184,7.0949,.2243;2.5066,4.2563,.3166;1.2719,4.9547,.2466;1.245,6.3589,.2255;2.4636,7.1069,.2489;4.9421,4.2742,.2238;3.7252,4.9727,.3354;3.7188,6.3933,.2962;4.9161,7.0756,.1627;7.404,4.2482,.1914;6.1652,4.949,.235;6.1539,6.3757,.2126;7.3692,7.0659,.0884;9.8484,4.2689,.3581;8.6204,4.97,.2745;8.6022,6.3867,.1839;9.837,7.0845,.1408;12.2821,4.2762,.2574;11.0685,4.9881,.3126;11.0449,6.4062,.2486;12.2908,7.1243,.2663;14.7407,4.303,.2156;13.5234,4.9983,.2849;13.5276,6.4081,.3322;14.7628,7.0974,.2876;17.224,4.2786,.1885;15.9753,4.9867,.2122;15.9627,6.3879,.1786;17.17,7.1362,-.1355;19.6818,4.2812,.1423;18.4418,4.9552,.1521;18.491,6.3807,-.1514;19.6968,7.1108,.1757;-.0313,8.4927,.1054;-1.2144,9.2241,.1907;-1.2164,10.6626,.1852;.0024,11.3903,.0957;2.402,8.4919,.2743;1.2021,9.1991,-.1459;1.2521,10.6834,-.1218;2.4945,11.3886,.2042;4.8758,8.4829,-.2113;3.6015,9.2383,-.0563;3.6734,10.6691,.2329;4.9103,11.3501,.2458;7.3911,8.4943,-.1802;6.1293,9.2456,-.2558;6.1363,10.6647,.057;7.3417,11.3373,.1862;9.8254,8.5233,-.1052;8.5793,9.2447,.1278;8.5771,10.6113,.1877;9.8241,11.328,.2213;12.3035,8.4858,.1097;11.0954,9.2639,-.1328;11.068,10.6983,.0998;12.2721,11.3796,.0902;14.7889,8.5108,.2316;13.5514,9.1617,-.0864;13.5259,10.6855,-.1473;14.7717,11.3911,.0924;17.2068,8.5555,.1876;15.9738,9.254,.2366;15.9794,10.6869,.1552;17.2207,11.3687,.1442;19.6649,8.5182,.2202;18.4231,9.2357,.2337;18.4237,10.6658,.2442;19.6741,11.362,.228;.0143,12.7633,.0788;-1.1826,13.5094,.2011;-1.193,14.911,.127;.0061,15.6321,-.2758;2.5069,12.7795,.2179;1.2715,13.451,-.1762;1.2823,14.9499,-.2203;2.4902,15.6286,.2155;4.9272,12.7658,.3139;3.7085,13.4845,.2935;3.6956,14.9147,.3061;4.9272,15.6157,.2696;7.3649,12.7501,.289;6.1541,13.4739,.3004;6.1611,14.8863,.2767;7.4001,15.5509,.2178;9.8246,12.7196,.2589;8.5865,13.4395,.3075;8.5888,14.8364,.2612;9.8127,15.5174,-.149;12.2904,12.7635,.2005;11.0522,13.3815,.2303;11.0641,14.8007,-.0025;12.2996,15.556,.1927;14.7413,12.7922,.1245;13.5324,13.4752,.2146;13.5115,14.9041,.2515;14.7697,15.6313,.2341;17.2554,12.8132,-.0417;15.9991,13.5513,-.0664;16.0059,14.967,.2758;17.2389,15.6376,.2878;19.6977,12.7876,.2404;18.4927,13.5069,.2069;18.4831,14.9065,.2438;19.7056,15.6035,.2134;.0196,17.0829,-.1875;-1.2405,17.749,.103;-1.2199,19.1533,.1259;.0128,19.8406,.088;2.478,17.0299,.2105;1.2876,17.7697,.0445;1.2717,19.1518,.0857;2.5065,19.8528,.1564;4.8925,17.0082,.189;3.695,17.7348,.221;3.7129,19.1487,.1306;4.9448,19.8609,.1096;7.4296,16.9674,-.178;6.1238,17.7149,-.1662;6.1565,19.1799,-.0553;7.386,19.8407,-.0348;9.8375,16.9957,.0088;8.6536,17.7309,-.0016;8.6406,19.1256,.0096;9.8689,19.8344,.1035;12.2876,16.9813,-.1103;11.0311,17.7165,.0184;11.0811,19.125,.0504;12.3155,19.8396,.0485;14.7896,17.0248,.1229;13.5597,17.7286,-.2376;13.5378,19.1753,-.0476;14.7468,19.8688,.0146;17.2382,17.0442,.2537;15.9995,17.7393,.1921;16.0014,19.1647,.0474;17.2111,19.8509,.0059;19.6791,17.0311,.1712;18.4624,17.7494,.1932;18.4418,19.1565,.1178;19.6715,19.8726,.1292;-.1001,16.3488,-1.505;6.8141,17.2391,-1.4409;12.9741,17.3128,-1.4681;1.3507,14.1194,-1.3922;10.3756,14.8284,-1.3202;16.6776,13.6496,-1.4316;1.2698,9.9305,-1.4043;6.8517,8.8243,-1.4741;13.5564,9.8631,-1.3412;4.2082,8.9064,-1.3732;10.4142,8.8713,-1.3826;17.8456,6.8172,-1.3695;-1.8622,2.5174,-1.37;5.525,2.5059,-1.3584;14.1372,2.5135,-1.3164;1.2903,1.5091,-1.3239;8.7644,1.0216,-1.5654;16.6224,.4828,-1.4367;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="56">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.006616547256e-2" y3="-4.265349476966e-2" z3="1.091885466912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188331784669e0" y3="6.650532392653e-1" z3="9.291889199906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.183510170136e0" y3="2.107901448532e0" z3="-1.429168688626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846397891979e-2" y3="2.875275624011e0" z3="8.922910905925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520725470884e0" y3="-2.030930810729e-2" z3="1.211890470391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268919119413e0" y3="6.618096286719e-1" z3="-1.012946362777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278800534442e0" y3="2.185065605418e0" z3="-9.209099820817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529624801821e0" y3="2.845267865535e0" z3="2.590557199416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.965053495609e0" y3="-7.226448179561e-3" z3="1.698043980068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718690028043e0" y3="6.907267101248e-1" z3="1.703365072538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707266513150e0" y3="2.118422803542e0" z3="2.023160792924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927257589042e0" y3="2.850424344688e0" z3="-4.543210872388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387151010885e0" y3="-3.092442186678e-2" z3="4.888557490733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194180433438e0" y3="6.631983910302e-1" z3="8.885933361752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208670189308e0" y3="2.105347659704e0" z3="-1.602424194924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437409893839e0" y3="2.847210274682e0" z3="1.141851461083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882821833943e0" y3="-2.281276659895e-2" z3="1.581847153283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649071843578e0" y3="6.979494628948e-1" z3="-2.402401830265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634496212359e0" y3="2.139972201715e0" z3="1.973201356054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854163787689e0" y3="2.847120452116e0" z3="3.659349027070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230175039194e1" y3="-2.825774543397e-2" z3="1.969451042206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106870864944e1" y3="6.887527297854e-1" z3="2.507774660012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107324844239e1" y3="2.144330009304e0" z3="3.338977976578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226515338260e1" y3="2.863454670585e0" z3="2.376492323593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471357612218e1" y3="6.070830064202e-3" z3="4.159539972903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351276728726e1" y3="6.697828671210e-1" z3="1.581226050481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347768551546e1" y3="2.119666145154e0" z3="-6.828501829671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475897774735e1" y3="2.873878943614e0" z3="-6.300336817240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724969554683e1" y3="1.141966854829e-2" z3="-2.082406371280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.592837750879e1" y3="7.670776211287e-1" z3="-1.764287164206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600351045068e1" y3="2.164928349191e0" z3="1.672163615609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719740445523e1" y3="2.845136269027e0" z3="2.325239961796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969645351391e1" y3="1.271177010892e-2" z3="1.189015388782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846422647368e1" y3="7.478568449336e-1" z3="9.770016343800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841831625550e1" y3="2.122134483931e0" z3="1.801061048742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965084569823e1" y3="2.850878800162e0" z3="-6.673383698921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529498735563e-2" y3="4.242139804150e0" z3="1.745971806357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215792582622e0" y3="4.960439385268e0" z3="1.937812349572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200779828355e0" y3="6.386354777049e0" z3="2.601274678484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.837547496821e-2" y3="7.094891676103e0" z3="2.242703852875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506559128286e0" y3="4.256300583364e0" z3="3.166459619789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271932372930e0" y3="4.954667780446e0" z3="2.465595728286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244965246499e0" y3="6.358851488072e0" z3="2.254764881761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463646938940e0" y3="7.106886391799e0" z3="2.489384844835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942094801132e0" y3="4.274169170072e0" z3="2.237669176656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725164319689e0" y3="4.972691190403e0" z3="3.354315338199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718831922907e0" y3="6.393277551091e0" z3="2.961943004432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916060272029e0" y3="7.075596050540e0" z3="1.627284713974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404011753163e0" y3="4.248221307409e0" z3="1.914057327606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165216309634e0" y3="4.949045622117e0" z3="2.349907016738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153938405745e0" y3="6.375723248341e0" z3="2.125886813229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369205558243e0" y3="7.065920645302e0" z3="8.835825632169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848392129080e0" y3="4.268869297247e0" z3="3.580741292129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620404965986e0" y3="4.969964725833e0" z3="2.744759581533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602228287003e0" y3="6.386719434113e0" z3="1.839225753865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836991197322e0" y3="7.084543173871e0" z3="1.407506200132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228213245227e1" y3="4.276228533588e0" z3="2.573575414717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106845669106e1" y3="4.988123327519e0" z3="3.126119478349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104489845844e1" y3="6.406183919043e0" z3="2.485758134026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229080039583e1" y3="7.124250326399e0" z3="2.663034125439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474072661304e1" y3="4.303039127165e0" z3="2.156411199850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352341085215e1" y3="4.998334541660e0" z3="2.848783106366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352764061221e1" y3="6.408080123841e0" z3="3.321721391658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476280185232e1" y3="7.097394119761e0" z3="2.875994408431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722396188623e1" y3="4.278577717971e0" z3="1.885173298990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597532671948e1" y3="4.986675822862e0" z3="2.121805106252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596269256620e1" y3="6.387909909482e0" z3="1.785793673518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717004353501e1" y3="7.136227650722e0" z3="-1.355131734189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968177287442e1" y3="4.281235157503e0" z3="1.423327866767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844176893369e1" y3="4.955237072717e0" z3="1.521096549122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849104347917e1" y3="6.380748608722e0" z3="-1.514342133503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969680915373e1" y3="7.110796554845e0" z3="1.756883898044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.129323378592e-2" y3="8.492737621542e0" z3="1.053924880639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214365390042e0" y3="9.224140672895e0" z3="1.906839534172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216444344305e0" y3="1.066255699358e1" z3="1.851737479967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.359454705855e-3" y3="1.139031071851e1" z3="9.568933135288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.401959074900e0" y3="8.491930371105e0" z3="2.743182555237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202054250115e0" y3="9.199126624543e0" z3="-1.458874051695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252129974833e0" y3="1.068340788042e1" z3="-1.218324404891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494467058094e0" y3="1.138863907487e1" z3="2.041896842130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.875803961174e0" y3="8.482914263498e0" z3="-2.113408373746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.601532638666e0" y3="9.238294413309e0" z3="-5.628435270999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.673358655233e0" y3="1.066907687562e1" z3="2.329107810387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910337459806e0" y3="1.135007942517e1" z3="2.458056685054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391128745724e0" y3="8.494259930983e0" z3="-1.801997162113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129253318959e0" y3="9.245629201523e0" z3="-2.557640643341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136267617110e0" y3="1.066472931466e1" z3="5.701562789706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.341727805131e0" y3="1.133725181388e1" z3="1.861682518715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825407011614e0" y3="8.523273907529e0" z3="-1.051937293865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579338565620e0" y3="9.244673267348e0" z3="1.277745171382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.577078689932e0" y3="1.061126048262e1" z3="1.877434493092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824057920854e0" y3="1.132800413638e1" z3="2.213393800450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230347968530e1" y3="8.485846064015e0" z3="1.096944809254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109539330861e1" y3="9.263899254792e0" z3="-1.327567186155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106800132768e1" y3="1.069825511978e1" z3="9.979429006651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227205499282e1" y3="1.137956234428e1" z3="9.018851455801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478885028157e1" y3="8.510773652963e0" z3="2.315769051642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355138978518e1" y3="9.161737237496e0" z3="-8.641521968827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352590026077e1" y3="1.068549975452e1" z3="-1.473472613080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477167136934e1" y3="1.139105326457e1" z3="9.241745692938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720677287641e1" y3="8.555530739022e0" z3="1.875629663191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597382387696e1" y3="9.253965826081e0" z3="2.366045226224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597937306400e1" y3="1.068689683763e1" z3="1.552255456777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722073423947e1" y3="1.136867579919e1" z3="1.441550978222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966485656328e1" y3="8.518228246460e0" z3="2.202032373356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842310047672e1" y3="9.235657526870e0" z3="2.337193547508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842368454968e1" y3="1.066584760252e1" z3="2.441511142755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967413928137e1" y3="1.136198344519e1" z3="2.280329140752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.433371983391e-2" y3="1.276334171197e1" z3="7.875556799413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182561393769e0" y3="1.350940939350e1" z3="2.011186465612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.193034533054e0" y3="1.491095420268e1" z3="1.269799120528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.055584899674e-3" y3="1.563209810228e1" z3="-2.757815651077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506869208399e0" y3="1.277945803913e1" z3="2.178545615634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271510290908e0" y3="1.345097619542e1" z3="-1.761521872639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282313554168e0" y3="1.494988866510e1" z3="-2.203141611373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490233374893e0" y3="1.562858356417e1" z3="2.155334285947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927198135135e0" y3="1.276583678507e1" z3="3.138770438322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708512581477e0" y3="1.348452124497e1" z3="2.934945204268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695607715789e0" y3="1.491471977083e1" z3="3.060534419117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927242897451e0" y3="1.561567242298e1" z3="2.695981188041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364887047764e0" y3="1.275014784744e1" z3="2.890350296272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154058864492e0" y3="1.347387459192e1" z3="3.004293509204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161072406172e0" y3="1.488631252486e1" z3="2.766879516017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400060992373e0" y3="1.555087958608e1" z3="2.178201057417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824641649650e0" y3="1.271956029777e1" z3="2.588988721394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586519170412e0" y3="1.343949173256e1" z3="3.075395752340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588823283045e0" y3="1.483641302476e1" z3="2.612354918373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812705784869e0" y3="1.551739173236e1" z3="-1.490196597111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229036646693e1" y3="1.276353733283e1" z3="2.004547235714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217219576e1" y3="1.338152615431e1" z3="2.303033373884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106412462896e1" y3="1.480067341291e1" z3="-2.507509332546e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229955497106e1" y3="1.555595962380e1" z3="1.926513284804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474126549303e1" y3="1.279224215920e1" z3="1.245067568821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353241082896e1" y3="1.347517431499e1" z3="2.145658689082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351145981423e1" y3="1.490406718478e1" z3="2.514615243510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476965756535e1" y3="1.563130264597e1" z3="2.341100608837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725535053824e1" y3="1.281318817851e1" z3="-4.173911188268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599907847575e1" y3="1.355131315507e1" z3="-6.635234415038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600589323217e1" y3="1.496699906088e1" z3="2.757547108389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723887557893e1" y3="1.563761389608e1" z3="2.877567023845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969770822999e1" y3="1.278756352327e1" z3="2.404368845685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849274535576e1" y3="1.350692837421e1" z3="2.068945463285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848306310937e1" y3="1.490652067783e1" z3="2.437656246543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970555040425e1" y3="1.560351196614e1" z3="2.133664050631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961240022332e-2" y3="1.708291339431e1" z3="-1.875430932100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.240455370627e0" y3="1.774897766288e1" z3="1.029890990791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219864624492e0" y3="1.915332485416e1" z3="1.259106437415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282177782034e-2" y3="1.984063929498e1" z3="8.798126892033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478018712541e0" y3="1.702994092654e1" z3="2.104580028443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287588793863e0" y3="1.776965722622e1" z3="4.454946142649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271655467661e0" y3="1.915178278912e1" z3="8.572637999885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506450275787e0" y3="1.985282969735e1" z3="1.563608046057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892485488736e0" y3="1.700820572441e1" z3="1.889954692517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694977141724e0" y3="1.773480948816e1" z3="2.210263705684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712905245057e0" y3="1.914869167437e1" z3="1.305956525646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944779284897e0" y3="1.986086764449e1" z3="1.095668549700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429573071840e0" y3="1.696741890590e1" z3="-1.779673357724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123805906186e0" y3="1.771491194263e1" z3="-1.661835500133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156534845161e0" y3="1.917987691298e1" z3="-5.531149196306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386036419230e0" y3="1.984068960722e1" z3="-3.477646867597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837472071373e0" y3="1.699567578452e1" z3="8.840224704099e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653603747774e0" y3="1.773094495765e1" z3="-1.609342134316e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640588589090e0" y3="1.912558030435e1" z3="9.602739480366e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868884203517e0" y3="1.983440687044e1" z3="1.034786080473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228764309529e1" y3="1.698126843755e1" z3="-1.102879383332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103105301550e1" y3="1.771647455042e1" z3="1.843774860505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108112056975e1" y3="1.912504350908e1" z3="5.041840922334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231554779620e1" y3="1.983956102925e1" z3="4.848953481615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478957076147e1" y3="1.702479819306e1" z3="1.228930125439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355970602172e1" y3="1.772862141214e1" z3="-2.376035922185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353776118105e1" y3="1.917533449379e1" z3="-4.757741886094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474676372028e1" y3="1.986879839250e1" z3="1.464483159854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723816867914e1" y3="1.704424655754e1" z3="2.536820705808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599954627787e1" y3="1.773926801853e1" z3="1.920822023806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600135198573e1" y3="1.916465169553e1" z3="4.741173155886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721105275955e1" y3="1.985090623785e1" z3="5.940684847926e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967913340349e1" y3="1.703106894758e1" z3="1.711821014483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846240917391e1" y3="1.774943736969e1" z3="1.931692474244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844175451241e1" y3="1.915648715967e1" z3="1.177907531516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967152311377e1" y3="1.987263713633e1" z3="1.292104060106e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.001200742211e-1" y3="1.634880388487e1" z3="-1.505017102151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.814130228826e0" y3="1.723906932509e1" z3="-1.440942567316e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297414722199e1" y3="1.731280905738e1" z3="-1.468051304489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350726965158e0" y3="1.411941982228e1" z3="-1.392157275505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.037558563765e1" y3="1.482842423182e1" z3="-1.320243543742e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.667761046395e1" y3="1.364957089805e1" z3="-1.431645615702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.269832599377e0" y3="9.930540656297e0" z3="-1.404298042656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.851668331626e0" y3="8.824287318231e0" z3="-1.474071767732e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355637708525e1" y3="9.863084531875e0" z3="-1.341187761203e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.208163118517e0" y3="8.906374601613e0" z3="-1.373244755862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041421137185e1" y3="8.871314966696e0" z3="-1.382611663124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784563203933e1" y3="6.817156049929e0" z3="-1.369516839384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862238336844e0" y3="2.517417608429e0" z3="-1.369967230191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.524999516016e0" y3="2.505861725168e0" z3="-1.358390771365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413722135294e1" y3="2.513465980249e0" z3="-1.316365662068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290323399683e0" y3="1.509091896807e0" z3="-1.323939376787e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.764449367012e0" y3="1.021597508333e0" z3="-1.565428564564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662238716871e1" y3="4.827766477531e-1" z3="-1.436672604763e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0427,.1092;-1.1883,.6651,.0929;-1.1835,2.1079,-.1429;.0185,2.8753,.0892;2.5207,-.0203,.1212;1.2689,.6618,-.1013;1.2788,2.1851,-.0921;2.5296,2.8453,.2591;4.9651,-.0072,.1698;3.7187,.6907,.1703;3.7073,2.1184,.2023;4.9273,2.8504,-.0454;7.3872,-.0309,.0489;6.1942,.6632,.0889;6.2087,2.1053,-.1602;7.4374,2.8472,.1142;9.8828,-.0228,.1582;8.6491,.6979,-.2402;8.6345,2.14,.1973;9.8542,2.8471,.3659;12.3018,-.0283,.1969;11.0687,.6888,.2508;11.0732,2.1443,.3339;12.2652,2.8635,.2376;14.7136,.0061,.0416;13.5128,.6698,.1581;13.4777,2.1197,-.0683;14.759,2.8739,-.063;17.2497,.0114,-.2082;15.9284,.7671,-.1764;16.0035,2.1649,.1672;17.1974,2.8451,.2325;19.6965,.0127,.1189;18.4642,.7479,.0977;18.4183,2.1221,.1801;19.6508,2.8509,-.0667;.0253,4.2421,.1746;-1.2158,4.9604,.1938;-1.2008,6.3864,.2601;.0184,7.0949,.2243;2.5066,4.2563,.3166;1.2719,4.9547,.2466;1.245,6.3589,.2255;2.4636,7.1069,.2489;4.9421,4.2742,.2238;3.7252,4.9727,.3354;3.7188,6.3933,.2962;4.9161,7.0756,.1627;7.404,4.2482,.1914;6.1652,4.949,.235;6.1539,6.3757,.2126;7.3692,7.0659,.0884;9.8484,4.2689,.3581;8.6204,4.97,.2745;8.6022,6.3867,.1839;9.837,7.0845,.1408;12.2821,4.2762,.2574;11.0685,4.9881,.3126;11.0449,6.4062,.2486;12.2908,7.1243,.2663;14.7407,4.303,.2156;13.5234,4.9983,.2849;13.5276,6.4081,.3322;14.7628,7.0974,.2876;17.224,4.2786,.1885;15.9753,4.9867,.2122;15.9627,6.3879,.1786;17.17,7.1362,-.1355;19.6818,4.2812,.1423;18.4418,4.9552,.1521;18.491,6.3807,-.1514;19.6968,7.1108,.1757;-.0313,8.4927,.1054;-1.2144,9.2241,.1907;-1.2164,10.6626,.1852;.0024,11.3903,.0957;2.402,8.4919,.2743;1.2021,9.1991,-.1459;1.2521,10.6834,-.1218;2.4945,11.3886,.2042;4.8758,8.4829,-.2113;3.6015,9.2383,-.0563;3.6734,10.6691,.2329;4.9103,11.3501,.2458;7.3911,8.4943,-.1802;6.1293,9.2456,-.2558;6.1363,10.6647,.057;7.3417,11.3373,.1862;9.8254,8.5233,-.1052;8.5793,9.2447,.1278;8.5771,10.6113,.1877;9.8241,11.328,.2213;12.3035,8.4858,.1097;11.0954,9.2639,-.1328;11.068,10.6983,.0998;12.2721,11.3796,.0902;14.7889,8.5108,.2316;13.5514,9.1617,-.0864;13.5259,10.6855,-.1473;14.7717,11.3911,.0924;17.2068,8.5555,.1876;15.9738,9.254,.2366;15.9794,10.6869,.1552;17.2207,11.3687,.1442;19.6649,8.5182,.2202;18.4231,9.2357,.2337;18.4237,10.6658,.2442;19.6741,11.362,.228;.0143,12.7633,.0788;-1.1826,13.5094,.2011;-1.193,14.911,.127;.0061,15.6321,-.2758;2.5069,12.7795,.2179;1.2715,13.451,-.1762;1.2823,14.9499,-.2203;2.4902,15.6286,.2155;4.9272,12.7658,.3139;3.7085,13.4845,.2935;3.6956,14.9147,.3061;4.9272,15.6157,.2696;7.3649,12.7501,.289;6.1541,13.4739,.3004;6.1611,14.8863,.2767;7.4001,15.5509,.2178;9.8246,12.7196,.2589;8.5865,13.4395,.3075;8.5888,14.8364,.2612;9.8127,15.5174,-.149;12.2904,12.7635,.2005;11.0522,13.3815,.2303;11.0641,14.8007,-.0025;12.2996,15.556,.1927;14.7413,12.7922,.1245;13.5324,13.4752,.2146;13.5115,14.9041,.2515;14.7697,15.6313,.2341;17.2554,12.8132,-.0417;15.9991,13.5513,-.0664;16.0059,14.967,.2758;17.2389,15.6376,.2878;19.6977,12.7876,.2404;18.4927,13.5069,.2069;18.4831,14.9065,.2438;19.7056,15.6035,.2134;.0196,17.0829,-.1875;-1.2405,17.749,.103;-1.2199,19.1533,.1259;.0128,19.8406,.088;2.478,17.0299,.2105;1.2876,17.7697,.0445;1.2717,19.1518,.0857;2.5065,19.8528,.1564;4.8925,17.0082,.189;3.695,17.7348,.221;3.7129,19.1487,.1306;4.9448,19.8609,.1096;7.4296,16.9674,-.178;6.1238,17.7149,-.1662;6.1565,19.1799,-.0553;7.386,19.8407,-.0348;9.8375,16.9957,.0088;8.6536,17.7309,-.0016;8.6406,19.1256,.0096;9.8689,19.8344,.1035;12.2876,16.9813,-.1103;11.0311,17.7165,.0184;11.0811,19.125,.0504;12.3155,19.8396,.0485;14.7896,17.0248,.1229;13.5597,17.7286,-.2376;13.5378,19.1753,-.0476;14.7468,19.8688,.0146;17.2382,17.0442,.2537;15.9995,17.7393,.1921;16.0014,19.1647,.0474;17.2111,19.8509,.0059;19.6791,17.0311,.1712;18.4624,17.7494,.1932;18.4418,19.1565,.1178;19.6715,19.8726,.1292;-.1001,16.3488,-1.505;6.8141,17.2391,-1.4409;12.9741,17.3128,-1.4681;1.3507,14.1194,-1.3922;10.3756,14.8284,-1.3202;16.6776,13.6496,-1.4316;1.2698,9.9305,-1.4043;6.8517,8.8243,-1.4741;13.5564,9.8631,-1.3412;4.2082,8.9064,-1.3732;10.4142,8.8713,-1.3826;17.8456,6.8172,-1.3695;-1.8622,2.5174,-1.37;5.525,2.5059,-1.3584;14.1372,2.5135,-1.3164;1.2903,1.5091,-1.3239;8.7644,1.0216,-1.5654;16.6224,.4828,-1.4367;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5634669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1475757</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9407658</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36248.2564180</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.5487763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5789881</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2489708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3558805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0635097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.5348297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.0087785</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2853838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0875943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.7706013</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2203824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8322003</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.2851857</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2216661</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8214604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8181731</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3180585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6857298</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2961855</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2263641</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6755031</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.4585797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2548051</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6540473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0852987</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2367662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6511708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.8475894</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2297607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6490858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3606683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2182573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6474434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4355398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2291707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6468941</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5602300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2260377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6469510</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6111530</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2270999</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6470188</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6444436</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2268813</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6470496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6467586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2270600</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6469466</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6390477</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2271937</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6468973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6404816</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2270369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6467619</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6455622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2268708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6467925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6464926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2270161</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6467548</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6503847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6467044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6516200</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269897</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6467206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6526155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6467067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6532530</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2269975</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.646287</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.441378048920e-1 2.305946070274e-1 -3.470340350206e-1 -2.503534535734e-3 6.202363276653e-1 -4.982213717332e-2 4.014051329574e-1 -5.389911643819e-2 -3.654662578240e-1 5.448180068884e-1 3.573165080554e-3 3.384879283125e-1 1.040987340187e-1 3.323356039944e-1 1.713107792418e-1 -1.629722906612e-1 1.075325045449e0 -5.182125932365e-1 4.136656955430e-2 -2.936793544246e-1 1.138531262724e0 -3.289005604666e-1 5.666848631779e-2 -1.002917082429e-1 -4.540000198709e-1 2.805487608414e-1 -2.030442629773e-1 2.365525340513e-1 5.532789320271e-1 -1.096032300994e-1 -3.001292550303e-1 -3.476874917440e-1 -1.712938773915e-1 -1.156378422281e-1 1.146803451444e-1 -1.663614068321e-1 6.392757370558e-2 1.075251078419e-1 -2.639669727476e-1 -6.436486710398e-2 1.677161950910e-1 -4.312005780775e-2 5.400626995542e-1 8.076377227936e-2 6.123134980246e-2 -1.032561662874e-1 -1.288008148540e-1 4.311301158792e-3 4.850517235498e-2 2.098292606309e-1 
-5.422543964896e-2 8.688279600789e-2 4.934695264020e-1 7.782136288504e-1 5.296887923404e-3 -2.102515171353e-1 -1.656653866112e-1 -1.066754028393e-1 1.900118178753e-1 -8.701628833082e-2 -4.708960701174e-1 2.589356830275e-1 1.540336230930e-1 1.415843245083e-1 1.005887227473e-1 1.258668974878e-1 -9.363721527086e-2 -5.317420628545e-1 -1.184056271674e-1 -6.040018745476e-2 1.141498755871e-1 -1.130478245096e-1 1.509240625326e-1 -1.094053740668e-1 -3.559015676022e-2 -1.538031560011e-1 5.708093731440e-1 -1.652321179817e-1 2.780202458117e-1 6.502356307140e-3 9.861151218993e-2 2.461600414377e-1 4.996920722577e-1 6.039812027089e-1 -5.836178269229e-1 4.649263065072e-1 -2.018868448811e-1 1.283823728289e0 -4.499346747181e-1 -3.817874797666e-1 -4.878886065992e-1 2.783149992221e-1 -1.568735901405e-1 -1.444704092609e-1 -1.005242083599e-1 3.256202955325e-2 -6.175512811234e-1 1.307517794190e-1 3.934846361309e-2 2.815984798352e-1 -1.646671203568e-1 3.916379896400e-2 4.413808355605e-1 -3.513919858857e-1 -1.446413731620e-1 
-4.434427228368e-1 1.195987183220e-1 -2.780196401237e-1 -2.129917952771e-1 -1.544929915995e-3 2.202128780241e-1 -7.404640099882e-2 2.520176866241e-1 -2.696583951755e-2 -7.387502267916e-1 2.760638283321e-1 -7.561315159004e-2 -2.976063486464e-1 -2.355298490818e-1 2.410868951778e-2 1.645412785357e-2 1.532961602337e-1 -1.377271962646e-2 -2.040742304133e-1 5.259494667004e-1 2.549840219025e-2 2.183446435172e-1 9.009335658793e-2 1.832417275948e-1 -4.673399481415e-2 -6.911331615718e-2 5.417474263208e-1 5.230258740909e-2 1.791875384955e-1 1.860005093512e-1 1.153034957381e-1 -4.749065934492e-2 1.195718255585e-1 -2.121298389411e-1 1.190896516546e-1 -8.426292870369e-2 2.378376392070e-1 -3.236982987939e-1 -2.939765661688e-1 1.232481043210e-1 -8.774944256275e-2 2.289943054607e-1 -1.756399355224e-1 3.620914818192e-1 -8.930985484979e-2 1.441023819015e-1 2.181796863046e-1 -1.611214031070e-1 2.836449531860e-1 -4.361408602504e-1 3.360593986193e-1 -1.226997581252e-1 -1.796229534345e-1 -1.613380379284e-1 -6.573690905237e-2 
-7.105499078376e-2 1.076675579400e-1 -5.104559337340e-2 -2.014281706832e-1 8.050130791209e-2 1.079381716291e-3 -1.463216401858e-1 2.222788872116e-1 1.427788450919e-2 -2.079338854772e-1 2.960644281468e-1 -2.205616333325e-1 -3.195562944850e-1 2.151827283523e-1 -4.839425115341e-3 1.711772128851e-2 8.940902539086e-2 -1.401718920388e-1 -1.748314719782e-1 8.972029822276e-2 1.469373962825e-1 2.118452138220e-1 1.104944640099e-1 2.744081830499e-1 -1.482036928113e-1 -2.602672196236e-1 -9.874202748933e-2 -2.389370218647e-1 -5.640836004279e-2 -3.410060152682e-2 9.094888853557e-2 4.367814118599e-1 -1.193154496998e-1 9.410519315146e-2 8.852624866637e-2 4.970967926886e-2 4.940600388812e-2 -1.609057052449e-1 2.304181529841e-1 -6.809303480468e-2 -3.418918456170e-2 2.000665850370e-1 9.926428153564e-2 3.541018335608e-1 -6.979916157000e-2 2.026172887391e-1 5.073128881773e-1 -7.797533046841e-2 5.380462430938e-3 -4.658536178808e-1 -4.960318780121e-1 2.105037883768e-1 3.952282364911e-1 4.469204162326e-1 6.151047124840e-2 
-1.035813858783e-2 6.871869262843e-2 -3.479045032124e-2 2.446590883836e-1 -6.148441390089e-1 8.049645828412e-2 -5.981748696429e-2 -1.721618944409e-1 -1.545216703307e-1 -1.754748713137e-2 -4.670191719959e-1 -2.409374332487e-1 2.697794667893e-2 7.283173817891e-1 -2.178450208038e-1 -1.612578005069e0 2.285679344548e-1 -9.696771816336e-3 7.902625893116e-1 -3.784822380596e-1 -2.191408537891e-1 -4.656587155369e-1 -1.305157654167e-1 -3.194916941270e-1 2.259453418742e-2 6.298630863434e-1 4.682006128807e-1 7.066513987083e-1 1.106916558347e0 1.557356656188e-1 1.708433898320e-1 3.896302094429e-1 -4.609069972799e-2 -2.624032589747e-1 -7.484989458271e-2 5.234789474054e-2 -5.933462563296e-2 3.247673294287e-2 -2.007539525280e-1 5.287167088328e-1 5.146382842460e-1 -2.236745586124e-1 5.117573126723e-2 -1.677330680793e-1 -1.106946220899e-1 2.605282852855e-1 2.320672824209e-2 -9.835968763334e-2 -7.173018729302e-2 -7.183764923871e-1 -4.386486936689e-1 1.068743212158e-1 7.483418717005e-1 -9.116760738818e-2 -9.057272868741e-2 
3.163325775896e-1 -2.585142529031e-2 -9.242338224358e-3 -3.503886742853e-2 -1.160578054243e-1 -2.429281491416e-2 -2.432723201736e-1 2.129556980621e-1 2.311022677135e-1 3.258748049123e-1 -4.462176885963e-1 -5.921838581252e-1 1.898279548046e-2 -8.287195084518e-1 -1.200565413995e-2 1.900946206724e-1 -5.455930837795e-1 1.654815109448e-1 8.698330455042e-2 8.676711814892e-2 -1.179438088027e-1 1.862752484389e-2 2.387023286116e-1 1.794762264539e-1 1.539450378634e-1 -1.664173740250e-1 -2.609860237526e-1 -1.220743721521e-2 6.768424574522e-2 -1.538785272330e-1 -7.504023029148e-2 2.442413574892e-1 3.360134292821e-2 3.011335187789e-1 -1.850584140579e-1 -1.660448779024e-1 1.587435872131e-1 -2.783687189943e-1 -6.785135848972e-2 -7.902372336951e-2 3.531420218300e-1 -6.203504137491e-1 1.053834427920e-1 -7.615062211815e-2 -1.055527405915e-1 5.832913434023e-3 -1.747326666208e-2 2.111925236418e-2 2.904917904421e-1 -4.852534239041e-2 -8.989932999537e-2 3.353310562188e-1 1.444057879755e-1 5.991561738999e-2 -2.448438371030e-1 
1.526574978475e-1 2.177146406998e-1 -2.805939120162e-1 -4.120704683375e-1 -4.062075312637e-2 -2.984159650176e-1 -3.552767058102e-1 -7.062484814909e-2 -5.464882046793e-1 -3.130888151974e-1 4.496976558875e-1 -2.616330346832e-1 -8.085844611869e-2 -8.599838879188e-2 6.297841482974e-3 -1.138160722852e-1 1.571505124060e0 4.453266422751e-1 -1.236780524845e0 4.757348601461e-1 1.068786859793e-1 -1.006714505920e-1 -6.389981928829e-1 -2.723623118082e-1 7.129051311246e-2 1.272635619400e-1 -6.071848139534e-2 -2.399009686061e-4 1.811499862820e-1 -3.492280689282e-2 1.299900803552e-2 -1.498083285392e-1 -1.745280858428e-1 -1.882134842264e-1 2.200604259341e-1 -5.278574789856e-2 1.412027887045e-1 2.686937859575e-1 -1.536508675724e-1 2.903897162671e-3 2.067306310106e-1 9.715953150448e-2 1.719807887392e-1 5.970073517208e-2 -3.817798103506e-1 2.199322919444e-1 -1.424441152641e-1 1.175230597236e-2 1.126076100926e-1 1.571217214882e-1 1.961315333248e-1 8.344160379066e-2 1.178638426547e-1 -2.568538757314e-1 1.529179972530e-1 
-1.653706775625e-1 -7.610099440721e-1 2.804178145559e-1 4.007297166171e-1 2.988466914269e-1 -2.358661534484e-1 5.643720062323e-1 -2.086478442080e-3 6.210358697543e-1 1.153636617111e0 8.444213402927e-1 -1.883863759779e-1 -1.423675458431e-2 3.231438871415e-1 3.362691019799e-1 -8.014182448427e-1 2.723609756494e-1 3.940791725657e-1 -3.435127589166e-1 -8.230340326695e-3 3.243969753028e-1 -6.230031607353e-2 2.897822763350e-1 -9.491622418904e-2 -2.573606483716e-1 1.087290449025e-1 1.750115739293e-1 3.353994825262e-1 1.653510126473e-2 3.149714572061e-1 -6.732479293243e-1 9.287826571089e-2 8.227871052320e-1 -7.154157673460e-1 -2.342316764398e-1 -1.089498811122e-1 6.303133531303e-1 -1.689110940396e-1 -1.403611148707e-1 -1.490638247434e-2 -6.315734573859e-2 1.406647444292e-1 1.838703406405e-1 8.005028362466e-3 9.168213450637e-2 1.946744659962e-1 -3.107225481706e-1 4.512142825332e-2 3.345096423249e-1 -1.497411399685e-1 8.161132150551e-2 -1.410986405000e-1 -2.587654717979e-1 3.110920631799e-1 -3.209373812967e-1 
4.017811420216e-1 2.088754213159e-1 -3.609174453414e-2 -3.980627364070e-1 -8.540134185021e-2 9.958432018001e-2 4.661563526598e-1 8.872282291426e-2 3.070214400763e-1 -1.793717735821e-1 1.105029614591e-1 -2.042832156850e-2 -6.875117234500e-1 -1.474598920315e-1 -5.745068983826e-2 -2.258170114178e-1 -4.086303399062e-1 9.658968301805e-2 -1.703347820711e-1 -1.346051746866e-1 -8.411624961836e-3 9.204159663376e-1 2.550333510927e-1 -4.781015049283e-1 5.973805420692e-1 -5.083000437094e-2 2.366812240469e-2 2.465604447965e-1 -5.732812021625e-2 4.619203285281e-1 9.765058256117e-2 -2.906458803826e-1 -1.343845377972e-1 -5.158841462984e-1 1.645407679419e-1 1.742502738489e-1 5.585531294458e-1 2.337299252816e-1 -8.255046614707e-1 2.427405230455e-1 -1.180023540951e0 4.631663171897e-1 8.031341103771e-2 -2.044994409871e-1 4.733244515567e-1 6.119338068871e-1 2.173793988529e-1 -4.071107767742e-1 -1.626919590647e-1 -2.568656135159e-1 1.595953219087e-1 -8.988124650837e-2 6.043761246164e-2 -3.536378537319e-2 -2.818806589320e-1 
4.239387498083e-2 -1.563124182853e-1 -3.177044664389e-1 -3.691790015614e-2 -1.181908791535e0 8.719940627689e-1 -4.310984118990e-1 -9.378083839626e-2 -2.045597104951e-1 -4.437453936156e-1 2.417821551522e-1 -2.818625367000e-1 -4.955388047306e-2 2.249099903040e-1 2.511919284824e-1 2.363166904774e-1 1.724674297775e-1 3.623933074990e-1 2.493929305106e-1 3.460689579773e-1 3.212988951827e-1 -1.070323694132e-1 3.905832300173e-1 1.565741639120e-1 -5.448107322786e-2 -6.359513326190e-2 -3.454692180572e-1 -3.614777572390e-2 1.721008449827e-1 3.490225227708e-2 1.782608847653e-1 -2.562262303698e-1 4.129714320172e-2 -1.595019317481e-1 -2.162366793895e-2 -4.706863145034e-2 -6.040769724805e-1 1.449600653368e-1 4.264559610067e-1 3.930637301194e-1 8.778582369209e-2 -2.797393161953e-1 6.072899660932e-2 1.830280829611e-1 2.426509325266e-1 1.386246863650e-1 1.037851652581e-1 -7.596707884294e-2 -3.554374781761e-1 1.365939963352e-2 1.156581195925e-1 7.397628128592e-1 -8.353384047292e-2 -1.180663287620e0 5.864927005550e-2 
3.221070098331e-1 -7.323758873483e-1 -6.910867286374e-1 3.174303423968e-1 8.107971445791e-1 5.482149880185e-1 -2.132159362951e0 3.239253311299e-1 2.284285287272e0 -6.734093190955e-1 -6.802022501390e-1 -2.996888452042e0 1.516529054314e0 3.924817491508e-1 8.356507918619e-2 2.888953189333e-1 -4.959918262317e-1 6.534497219599e-1 -3.879038587378e-1 4.672111146202e-2 5.061565958312e-1 -6.134981299618e-1 -1.832514104102e0 -4.289993012981e-1 -9.973597411085e-1 3.722794608364e-1 1.307336841320e-1 -3.024134567123e-1 -8.161337583754e-2 -4.261776883069e-1 -1.908693445504e-1 -8.362257805437e-2 -2.201343977349e-1 2.753848083472e-2 -2.476225164547e-1 5.387394581352e-2 6.199804098567e-3 -3.458111799991e-1 -1.017317172878e-1 -4.320714956960e-1 9.856001376196e-2 -1.132309849369e0 -1.007779973255e0 -2.258141280140e-1 4.863729978151e-1 -6.221484887007e-1 -2.262857115077e-1 -3.210306321737e-1 1.431870718928e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.350958259502e-2 -1.933007234322e-1 4.652406293951e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.996888452042e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.017087802805e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.996888452042e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019161745737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824850122900e-1 5.139348797736e-1 4.629576853487e-1 7.622457128991e-1 4.497007034289e-1 5.093910453281e-1 1.813358477364e-1 4.910691888161e-1 5.040765287605e-2 3.512180809190e-2 3.821426553025e-3 3.127972743646e-2 4.541105515890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016384326308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869637938082e-1 5.119173485578e-1 4.613914131798e-1 7.584339691042e-1 4.502304988143e-1 4.787575488653e-1 1.865776205532e-1 5.191024662200e-1 4.536314283877e-2 2.673675871758e-2 4.485198927978e-3 3.631020636708e-2 5.011436035395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980911888657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.818695923828e-1 5.929628290897e-1 3.763356228694e-1 5.863169461306e-1 3.828252274399e-1 5.564977420019e-1 2.936796672493e-1 5.235803623406e-1 5.098079142758e-2 6.232741719916e-2 5.918375269877e-2 5.902698978551e-2 5.532494804138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029481470126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077380664619e-1 5.048972337575e-1 4.607538849739e-1 7.619032459261e-1 4.764111394769e-1 5.109181155431e-1 1.787493246571e-1 4.697170283409e-1 4.969289781456e-2 3.140405880559e-2 7.660815239567e-3 2.411140027065e-2 4.552425885850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008867239247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838385677243e-1 5.146252357869e-1 4.514864853883e-1 7.481326235335e-1 4.426079468142e-1 5.155556949864e-1 1.874776240280e-1 5.006729547490e-1 4.882037675205e-2 3.414319055588e-2 4.433622236420e-3 3.001032381632e-2 4.706259287568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972246752971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.092711818932e-1 5.772617428901e-1 3.943146257714e-1 6.093002303830e-1 3.944879445617e-1 4.883381200792e-1 2.725883694058e-1 5.597129553833e-1 5.434268010889e-2 5.383633003860e-2 5.213440128833e-2 5.695551372284e-2 4.970265744421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009204070662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004277309806e-1 5.810979120573e-1 3.917314128094e-1 5.984832828657e-1 3.792597843471e-1 4.974247920829e-1 2.940259795493e-1 5.655079804339e-1 5.492199980999e-2 5.460662443652e-2 6.981931019596e-2 7.137625995209e-2 5.052100114084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020665649902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875280816528e-1 5.131463950036e-1 4.651544605196e-1 7.679060987723e-1 4.638526360511e-1 4.961831053660e-1 1.832225072652e-1 4.829151328545e-1 4.743462810245e-2 3.174915337402e-2 5.286627883334e-3 2.865868891491e-2 4.762813414197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992361585522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715378199662e-1 5.218177030482e-1 4.522097308095e-1 7.528546743825e-1 4.272538705701e-1 5.051716366415e-1 1.797628242208e-1 5.162655998647e-1 4.847660698781e-2 3.302865725638e-2 2.349840831209e-3 3.479429687298e-2 4.683832407073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994093712947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752694225900e-1 5.210005259515e-1 4.423062389037e-1 7.507130020260e-1 4.492198521618e-1 5.020077589358e-1 1.799969857069e-1 5.070749330756e-1 4.627636344059e-2 3.339571084223e-2 2.974987196809e-3 3.524737526326e-2 4.861055685291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002941218616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887568925181e-1 5.158090809277e-1 4.362669220499e-1 7.379327768217e-1 4.753827531859e-1 5.138838204938e-1 1.827859516807e-1 4.857197228368e-1 4.658688431661e-2 3.507202742162e-2 6.098180129610e-3 2.926714705778e-2 4.937905917581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972325967674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884321824490e-1 5.886794824559e-1 3.863366210524e-1 5.729351891238e-1 3.925978036907e-1 5.538481868639e-1 2.875792156452e-1 5.285034099368e-1 4.931137842599e-2 5.797306708682e-2 6.285587048930e-2 5.092431001459e-2 5.234925043999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013035381886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011338166891e-1 5.184882262705e-1 4.583134374193e-1 7.358409421660e-1 4.730449299683e-1 5.062757308321e-1 1.664763086945e-1 4.927255717612e-1 4.697861199961e-2 3.297790919445e-2 5.774826499651e-3 2.713730021508e-2 4.786777017623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019408309469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906540648026e-1 5.101560377622e-1 4.595463331757e-1 7.576132058578e-1 4.524108667358e-1 4.805164892204e-1 1.895478206215e-1 5.167171439106e-1 4.514243305580e-2 2.517338322680e-2 4.816124250078e-3 3.577662310538e-2 5.133778374404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984012003593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857396588315e-1 5.920629579351e-1 3.815833233933e-1 5.849662595122e-1 3.765435359346e-1 5.526529379998e-1 2.976424954241e-1 5.222588820641e-1 5.180964708940e-2 6.362643511746e-2 5.930552845878e-2 6.020602394755e-2 5.561431788551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024939783702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053750230929e-1 5.018704957168e-1 4.389197598370e-1 7.523477013265e-1 4.739715487180e-1 5.102857158949e-1 1.935471563801e-1 4.840169177201e-1 4.845098929644e-2 3.459059355768e-2 6.333436504591e-3 2.604859576953e-2 4.918184988699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004991267871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999616977202e-1 5.209235971856e-1 4.540791346137e-1 7.273823151756e-1 4.897078073233e-1 5.041488457905e-1 1.693380510250e-1 4.805994222704e-1 4.500931177663e-2 3.201832231698e-2 8.313452951578e-3 2.567002710252e-2 4.783928261913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012861259690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.541228009626e-1 6.069551126846e-1 3.804496357809e-1 5.636760889330e-1 3.638181947868e-1 5.086175230354e-1 3.438630659939e-1 5.415784323101e-1 5.056640859382e-2 8.262423846855e-2 8.293977720603e-2 8.909440354777e-2 4.455557738619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973038011119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949012832190e-1 5.393583915749e-1 5.065105058280e-1 6.567716519291e-1 4.469717586374e-1 4.673425892173e-1 1.792921011237e-1 5.136210213044e-1 4.743631744187e-2 2.291881628751e-2 1.586935378111e-2 3.777581297407e-2 4.426840780034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000563135263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801882145319e-1 5.158916726122e-1 4.453189161309e-1 7.578194628720e-1 4.472416531853e-1 5.043907598701e-1 1.841537174715e-1 5.017002176579e-1 4.857536856490e-2 3.243891419756e-2 3.648829791121e-3 3.111226404197e-2 4.808314433505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991169805532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741688503902e-1 5.213846523785e-1 4.439824905408e-1 7.468674729688e-1 4.378813443630e-1 5.111958661453e-1 1.783630974722e-1 5.110093983518e-1 4.816568928167e-2 3.235100116807e-2 2.178469493229e-3 3.655951902782e-2 4.706195395076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003406160726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883594438760e-1 5.117075242854e-1 4.442178011044e-1 7.647089830174e-1 4.554597592655e-1 4.916900882519e-1 1.811130202239e-1 5.024834506870e-1 4.472074743580e-2 3.097792145997e-2 3.095731571961e-3 3.457309386770e-2 5.029859567942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986889328537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797094644233e-1 5.209023751550e-1 4.460686333876e-1 7.352038978744e-1 4.489619842066e-1 5.012759661427e-1 1.787126359623e-1 5.097777246626e-1 4.540086350951e-2 3.436212938070e-2 2.474575649372e-3 3.517186048115e-2 4.886721770169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015109771871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932590074032e-1 5.089800102826e-1 4.383270724738e-1 7.626312732557e-1 4.736932297538e-1 5.115439827463e-1 1.822124701360e-1 4.835140406405e-1 4.713263829052e-2 3.291604410746e-2 5.533841550231e-3 2.723604705447e-2 4.813011417702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016369817139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897336471469e-1 5.105988852480e-1 4.413549072733e-1 7.493659306133e-1 4.608555247523e-1 5.119143439515e-1 1.901463015538e-1 4.966358981311e-1 4.850506730015e-2 3.538672675085e-2 5.253143723550e-3 2.885199276794e-2 4.776744792605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025313510593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879812112382e-1 5.109447705229e-1 4.694309257600e-1 7.726853589234e-1 4.490677246224e-1 4.714198967488e-1 1.815099938768e-1 5.192120990870e-1 4.579704467391e-2 2.603870864187e-2 4.372890243296e-3 3.654852671387e-2 5.030435954078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982408109464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003557277685e-1 5.825842149833e-1 3.906295807338e-1 5.837134065623e-1 4.050097158802e-1 5.449631620146e-1 2.861904989323e-1 5.113520338295e-1 4.987927645412e-2 5.953252290849e-2 5.962213253533e-2 5.548152842952e-2 5.309430843225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994935349495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897602140695e-1 5.876873195728e-1 3.830667225660e-1 5.870280555475e-1 3.881903455426e-1 5.487083478652e-1 2.903050646989e-1 5.289161212322e-1 5.054542110675e-2 6.234431618806e-2 6.449753828100e-2 5.953920592508e-2 5.434667689961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977261046184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926464261632e-1 5.836386513611e-1 3.791239206762e-1 5.962711667879e-1 3.940331522253e-1 5.482714147971e-1 2.887813373441e-1 5.139841181516e-1 5.025862486848e-2 6.276401286415e-2 6.017022354175e-2 5.278216936854e-2 5.453582803481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975326980739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930728586353e-1 5.867454053671e-1 3.926331200837e-1 5.740276129682e-1 3.846923487385e-1 5.450937463485e-1 2.987217815108e-1 5.165973571657e-1 5.285283341312e-2 5.885574207335e-2 6.308619826875e-2 5.771743360646e-2 5.123054255952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038498697115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023002478281e-1 5.093458381594e-1 4.840040408176e-1 7.719738822975e-1 4.821734046084e-1 4.676009578438e-1 1.719736737977e-1 4.885188770116e-1 4.667796056940e-2 2.676886190747e-2 9.105012270324e-3 2.934882763967e-2 4.870711236371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997579543567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702779686107e-1 5.202460418415e-1 4.409545416954e-1 7.455889401244e-1 4.459341247740e-1 5.031931471302e-1 1.912645896853e-1 5.099707854380e-1 4.709264639774e-2 3.471970980622e-2 2.142981461046e-3 3.785538998373e-2 4.833867661867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996376582831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739189003636e-1 5.203469342780e-1 4.477820211017e-1 7.481755826448e-1 4.315371473915e-1 5.084277800737e-1 1.818236376393e-1 5.159765386975e-1 4.824399617033e-2 3.481699828139e-2 2.190605879195e-3 3.569475738505e-2 4.744168292487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011394097056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938171586854e-1 5.113976659044e-1 4.460046893430e-1 7.465796939492e-1 4.756636777155e-1 5.116461590460e-1 1.885187923252e-1 4.741171257636e-1 4.964649984504e-2 3.464633776529e-2 6.506522991987e-3 2.800215392727e-2 4.484761979392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013260023152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876768298534e-1 5.125674799424e-1 4.509026316860e-1 7.596167086410e-1 4.637195590398e-1 5.098967557548e-1 1.860833174372e-1 4.796424689786e-1 4.961307354060e-2 3.380409123291e-2 5.753152849558e-3 2.838542927274e-2 4.559852492264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971228477347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844920944967e-1 5.938205115646e-1 3.719045528167e-1 5.794353395158e-1 3.850739099356e-1 5.592355194841e-1 2.840871913188e-1 5.340836577566e-1 5.034169766240e-2 5.950550385209e-2 6.465181424831e-2 5.243875737320e-2 5.215792732180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000808671306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755514424430e-1 5.177793336038e-1 4.526771150415e-1 7.542433066807e-1 4.392644221767e-1 5.088503566897e-1 1.847146711876e-1 5.009144091249e-1 4.979635828400e-2 3.700829165649e-2 2.397175922213e-3 3.240697702407e-2 4.520481147123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001564779818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794505776512e-1 5.160418677201e-1 4.456937528208e-1 7.639769466673e-1 4.478721666952e-1 5.006119162143e-1 1.768785512713e-1 5.066927049220e-1 4.681462642021e-2 3.279745167407e-2 2.527265982765e-3 3.466788132813e-2 4.753907045031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996326027311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795899614690e-1 5.192239350751e-1 4.426678257407e-1 7.566997155912e-1 4.504339092505e-1 5.072105271162e-1 1.710701054808e-1 5.035466671892e-1 4.702183222144e-2 3.511380335517e-2 1.688703693732e-3 3.398730877165e-2 4.807173235666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999596000368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800300553942e-1 5.168465979260e-1 4.446988535814e-1 7.613733262129e-1 4.415003190670e-1 5.081070734462e-1 1.758604343489e-1 5.067832785907e-1 4.806872216433e-2 3.532377167049e-2 2.048675809964e-3 3.207675547698e-2 4.687813667944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995506270188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769638207316e-1 5.204238696088e-1 4.449046607139e-1 7.511354429379e-1 4.436860886498e-1 5.082369417946e-1 1.725560592052e-1 5.094475161912e-1 4.770478937054e-2 3.713907903150e-2 1.726112485371e-3 3.392466441276e-2 4.765722505434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996450228638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824224766701e-1 5.168104018289e-1 4.497525322508e-1 7.620614989682e-1 4.428954364523e-1 5.060747720086e-1 1.682450283154e-1 5.043460999011e-1 4.775067402631e-2 3.439021389455e-2 2.046367968090e-3 3.317706719197e-2 4.647765916148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991175416269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836100348183e-1 5.171579716240e-1 4.343831783376e-1 7.563933004878e-1 4.498066812464e-1 5.172434344501e-1 1.676690369902e-1 5.005303709231e-1 4.891754455136e-2 3.578032447724e-2 1.688012894303e-3 3.185712814790e-2 4.613839732096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983054966653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815597027524e-1 5.208213077613e-1 4.450384322997e-1 7.224328676770e-1 4.424423267772e-1 5.154559662142e-1 1.869198720950e-1 5.012397540365e-1 5.042038184064e-2 3.701186398388e-2 2.427433477622e-3 3.196249361266e-2 4.532256412549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007326047232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929621685532e-1 5.107784249203e-1 4.652592873400e-1 7.482514710348e-1 4.386829672680e-1 4.806353651098e-1 1.843002690154e-1 5.233932369417e-1 4.645821410859e-2 2.659265729082e-2 5.679589328937e-3 3.562175796949e-2 4.871063835078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999124521265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762513045180e-1 5.180074666763e-1 4.403923060342e-1 7.631762709396e-1 4.475357633162e-1 5.068737549580e-1 1.771524653419e-1 5.049606719168e-1 4.723177386711e-2 3.382691100365e-2 1.827812147024e-3 3.433116632853e-2 4.755685421788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994087432204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773707508421e-1 5.193088024727e-1 4.437737488660e-1 7.531565444347e-1 4.413722543496e-1 5.043534906132e-1 1.806295909070e-1 5.110041028838e-1 4.716825312842e-2 3.327328854278e-2 2.577971956814e-3 3.215638947964e-2 4.794224372705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012352301308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908824375496e-1 5.113475987332e-1 4.833847761024e-1 7.449440758630e-1 4.504056668297e-1 4.650535815091e-1 1.891535680968e-1 5.153236935275e-1 4.611845706226e-2 2.546672863438e-2 6.381710543542e-3 3.538475622741e-2 4.850525062944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990760001375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748160728881e-1 5.202470195331e-1 4.426008689443e-1 7.505153022799e-1 4.395254588365e-1 5.112796061250e-1 1.783609619608e-1 5.078537398405e-1 4.805696953257e-2 3.533984134080e-2 2.829186741693e-3 3.257523846529e-2 4.675973488620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993575117553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770645065048e-1 5.199587199948e-1 4.460893622435e-1 7.511150384220e-1 4.401577417538e-1 5.030555389050e-1 1.778153820090e-1 5.143156661086e-1 4.709654425732e-2 3.230088705940e-2 2.327837659123e-3 3.394904834674e-2 4.832884428936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998258566456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772479612657e-1 5.195936340298e-1 4.509461865212e-1 7.561870848694e-1 4.472162919221e-1 4.998566367722e-1 1.762638315811e-1 5.046542427130e-1 4.779590762209e-2 3.278518918708e-2 2.602844796363e-3 3.575054647011e-2 4.735820870552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017850799142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043400589781e-1 5.045548948720e-1 4.723721685548e-1 7.617482721707e-1 4.457640504434e-1 4.773768778372e-1 1.762886158213e-1 5.141291872320e-1 4.626164760825e-2 2.556461651585e-2 6.005571948881e-3 3.552688564510e-2 4.791795151430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994056915272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810781414896e-1 5.174200597594e-1 4.425564457825e-1 7.578461600593e-1 4.473911947425e-1 5.083987203408e-1 1.736579368132e-1 5.042662322415e-1 4.718992062398e-2 3.377895525473e-2 1.868511767076e-3 3.132965691805e-2 4.727497947939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991511623794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803595510081e-1 5.175533627448e-1 4.391974257201e-1 7.560134557410e-1 4.418657138553e-1 5.082128443384e-1 1.766484212940e-1 5.102717435151e-1 4.725249980579e-2 3.210488693582e-2 2.292378995000e-3 3.234700750962e-2 4.739233233151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001193416301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814987878076e-1 5.172585631726e-1 4.534756149731e-1 7.544745697389e-1 4.437959643686e-1 5.019166916520e-1 1.730368421288e-1 5.078261511268e-1 4.796339660594e-2 3.334929688437e-2 2.081422669600e-3 3.699615135018e-2 4.751996382287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019803721494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031701275891e-1 5.044598649229e-1 4.680178156831e-1 7.626504596727e-1 4.521817105009e-1 4.777011471157e-1 1.795499282388e-1 5.121874876562e-1 4.595523248718e-2 2.563579145368e-2 5.264236942680e-3 3.480070399711e-2 4.822921523368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993995893467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785445684570e-1 5.193040093741e-1 4.482666741057e-1 7.525927606379e-1 4.448584120656e-1 5.046398749227e-1 1.746588721096e-1 5.061949599502e-1 4.790172420336e-2 3.480295630759e-2 2.561949624961e-3 3.272352628692e-2 4.694560542081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992198975174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768505262010e-1 5.193032571910e-1 4.368362440372e-1 7.536748582942e-1 4.410602503326e-1 5.119752026370e-1 1.756305605595e-1 5.135483942906e-1 4.724914984302e-2 3.308896910266e-2 1.828655173407e-3 3.323307212070e-2 4.791983539171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993208787550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760097084990e-1 5.197077944490e-1 4.481944271645e-1 7.515989061834e-1 4.394965784904e-1 5.022326137014e-1 1.790707659973e-1 5.119564382103e-1 4.755122746846e-2 3.351664730600e-2 2.691481718616e-3 3.387089606827e-2 4.731130229328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998260950257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741440711229e-1 5.193517966235e-1 4.505662264699e-1 7.500850848628e-1 4.412153207256e-1 5.075188517463e-1 1.856714738561e-1 5.027760900408e-1 4.942753869277e-2 3.601349222523e-2 2.648218157319e-3 3.314106297643e-2 4.570172275723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008408086543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967709565381e-1 5.092604790423e-1 4.663862477582e-1 7.643324524329e-1 4.454090459920e-1 4.763883253209e-1 1.759668009723e-1 5.141766697712e-1 4.658883674727e-2 2.580293502534e-2 5.055433672889e-3 3.403092670497e-2 4.823897656489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997108686413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762055156271e-1 5.195245926076e-1 4.439072980406e-1 7.531839897659e-1 4.477133949122e-1 5.091357321683e-1 1.771166290107e-1 5.048841848268e-1 4.826227282362e-2 3.348650288598e-2 2.320851521170e-3 3.457690287898e-2 4.679081934366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994201989285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795821812309e-1 5.185808228878e-1 4.473823426969e-1 7.589842361566e-1 4.440424038484e-1 5.076138761257e-1 1.710598505001e-1 5.038996537327e-1 4.816981683396e-2 3.391484695664e-2 1.841568973211e-3 3.257917401778e-2 4.655121532442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000704476963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747741957524e-1 5.197046629590e-1 4.413470976772e-1 7.561598661873e-1 4.366744877383e-1 5.059148967379e-1 1.824335324088e-1 5.149213191305e-1 4.706342016593e-2 3.705919917483e-2 1.776774619021e-3 3.444116831475e-2 4.843385609726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996171816745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819391959173e-1 5.168685226243e-1 4.478993623370e-1 7.567820236000e-1 4.457034526657e-1 4.990459506037e-1 1.735845367853e-1 5.075301186691e-1 4.651509764403e-2 3.398007603018e-2 2.287172067221e-3 3.627897841343e-2 4.775732938724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996634461038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781411781278e-1 5.186526851765e-1 4.488777287160e-1 7.558976849913e-1 4.374664479824e-1 5.054064315195e-1 1.767499667731e-1 5.084265620587e-1 4.808954919531e-2 3.408257778850e-2 2.024503562963e-3 3.576182793901e-2 4.705731720675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010645218744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934636114187e-1 5.092634954803e-1 4.328178471095e-1 7.539505935325e-1 4.750769384211e-1 5.183766784625e-1 1.886873831771e-1 4.770445515617e-1 4.815299177776e-2 3.449614974756e-2 5.425891271982e-3 2.699072695926e-2 4.689835982358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990885109997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984597264542e-1 5.791636794769e-1 3.983420358137e-1 5.867387110409e-1 4.004442266926e-1 5.394726754786e-1 2.987179258826e-1 5.070764720121e-1 5.085641883082e-2 5.921586739212e-2 6.422537754051e-2 5.531311756603e-2 5.285887581553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010507250484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921124980486e-1 5.113664953568e-1 4.574791781244e-1 7.560624286769e-1 4.393069007417e-1 4.864959534765e-1 1.822060443115e-1 5.203606726553e-1 4.646463585745e-2 2.631118801012e-2 4.791894254874e-3 3.867697619641e-2 4.887238477354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021926977727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918936845758e-1 5.102563890287e-1 4.815941296304e-1 7.741449440387e-1 4.404743372740e-1 4.645284497536e-1 1.759095755862e-1 5.186174471845e-1 4.626470019365e-2 2.619211175322e-2 4.750829049559e-3 3.866665287526e-2 4.863372678287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987392841032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959197271406e-1 5.807513779770e-1 3.970641229392e-1 5.827542806649e-1 3.974781372859e-1 5.385614929741e-1 3.006129407779e-1 5.112224766689e-1 5.078117052801e-2 6.195748628698e-2 6.202256531331e-2 5.378431684426e-2 5.448274563127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016462953596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009683096732e-1 5.060666404234e-1 4.411167643389e-1 7.635065209844e-1 4.775012094509e-1 5.082951048473e-1 1.827516930971e-1 4.768067807890e-1 4.731739108766e-2 3.299245415812e-2 5.782351922843e-3 2.654281911243e-2 4.681491371108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009499762507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884077236997e-1 5.118972808610e-1 4.517691902669e-1 7.529738935200e-1 4.430694150606e-1 5.086863975311e-1 1.857998206589e-1 5.031668577360e-1 4.853500591142e-2 3.292031121810e-2 5.321242535663e-3 2.922145582643e-2 4.773116768090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996367617170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773221837246e-1 5.187767935385e-1 4.355332190058e-1 7.544754035717e-1 4.554195850670e-1 5.089256378749e-1 1.757744131814e-1 5.049645678576e-1 4.643418441463e-2 3.390528451689e-2 2.466962426145e-3 3.325305254245e-2 4.911632944860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991619684682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805444248296e-1 5.179865040356e-1 4.396461385896e-1 7.581820927377e-1 4.581208755927e-1 5.030665110438e-1 1.702022487849e-1 5.004917945935e-1 4.566343971983e-2 3.317974692565e-2 2.527177361853e-3 3.347068669606e-2 4.853804377124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020037918927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943158394671e-1 5.091664886158e-1 4.621888724783e-1 7.615778735283e-1 4.436631154999e-1 5.104100273826e-1 1.811178088352e-1 4.932461803356e-1 5.055770528537e-2 3.428653982281e-2 4.601485172396e-3 2.877721891211e-2 4.612876359118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.063297723896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947663617939e-1 5.156632354957e-1 4.942750798509e-1 8.138077950803e-1 5.304003096956e-1 4.759234896144e-1 1.503807162268e-1 4.259239996976e-1 4.919904814771e-2 3.054153417739e-2 1.060924549442e-2 2.552957861152e-2 4.627733000934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990686716553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820368638270e-1 5.886488571049e-1 3.836073605127e-1 5.515261351223e-1 4.076922095178e-1 5.222181704830e-1 3.116302887835e-1 5.497477898165e-1 5.480758164214e-2 5.753610376446e-2 6.600788914509e-2 6.551002235855e-2 4.971744447481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976556579970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986071437456e-1 5.854262213483e-1 3.957853673021e-1 5.764051428341e-1 3.989624613678e-1 5.147289309454e-1 2.842899378770e-1 5.498570976558e-1 5.440915438329e-2 5.318058959251e-2 5.847471296792e-2 5.893849169152e-2 4.749132825870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025336367705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930948654165e-1 5.097311316430e-1 4.563448599769e-1 7.528383915237e-1 4.623936922411e-1 5.088870713987e-1 1.882953225158e-1 4.865718032574e-1 5.003175182434e-2 3.564710139918e-2 5.054840721340e-3 2.928905215252e-2 4.715648363482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017336857990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049509932336e-1 5.771445025608e-1 3.884897199922e-1 6.150217954103e-1 3.739876994207e-1 5.426669838863e-1 2.946888453492e-1 5.258232988725e-1 5.278513226793e-2 6.474803758096e-2 5.981981471793e-2 5.923802875110e-2 5.797200594630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962480741206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970283716044e-1 5.856174320533e-1 3.939737097071e-1 5.484492364835e-1 4.112117585916e-1 5.415490988820e-1 2.979206432622e-1 5.102649806293e-1 4.768270949550e-2 5.716655159805e-2 6.538777587690e-2 5.342458345079e-2 5.280388957140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021613214993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925305914273e-1 5.105596324585e-1 4.704940258780e-1 7.652685094592e-1 4.553655781153e-1 4.756626493750e-1 1.782478156199e-1 5.094320719018e-1 4.617594919295e-2 2.691412490880e-2 5.535553565625e-3 3.585208799713e-2 4.957462509378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993547253896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755459869292e-1 5.191392355188e-1 4.547671747091e-1 7.524967717029e-1 4.386460812891e-1 4.977411068792e-1 1.824367351569e-1 5.075713597819e-1 4.750941637290e-2 3.161859800932e-2 3.259408486558e-3 3.609285268023e-2 4.672252637983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997342554921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.745819215781e-1 5.958566440869e-1 3.693304363481e-1 5.651537678932e-1 4.054704408684e-1 5.604852913827e-1 3.044527396930e-1 5.258694293395e-1 4.893306432817e-2 6.478699169938e-2 7.095408401080e-2 5.685617901071e-2 5.461156468236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970106041412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942143965739e-1 5.893485292442e-1 3.895557868691e-1 5.951042577345e-1 3.734000961003e-1 5.442433855566e-1 2.806553402759e-1 5.345195942203e-1 5.058243155445e-2 5.709061047076e-2 5.320543743583e-2 5.490953395725e-2 5.327664141887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017678884500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937389773777e-1 5.071644976634e-1 4.784628608996e-1 7.513095366568e-1 4.441200695459e-1 4.653726875637e-1 1.932127577530e-1 5.207282074745e-1 4.585059598664e-2 2.677803741702e-2 7.063489040074e-3 3.538975562885e-2 4.848741149241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995384817428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740524947126e-1 5.205820537437e-1 4.417328610668e-1 7.480549737614e-1 4.388001842160e-1 5.085568875286e-1 1.823362730868e-1 5.158298896965e-1 4.738924625777e-2 3.319536485039e-2 2.926675603581e-3 3.420716871169e-2 4.772074419174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984121580426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.814195960925e-1 5.961323352442e-1 3.809325783300e-1 5.835697736245e-1 3.767774232664e-1 5.514446123239e-1 2.894317919638e-1 5.365349309287e-1 4.926734323007e-2 6.168892454517e-2 6.570395682644e-2 5.650191717755e-2 5.471639687328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033683653236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962495168280e-1 5.112733920459e-1 4.513099144242e-1 7.747759378428e-1 5.083875635323e-1 5.104763511148e-1 1.728836426580e-1 4.502015802842e-1 4.885175500808e-2 3.114569227721e-2 9.228429279648e-3 2.230516292395e-2 4.659471501715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992835835489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719588942585e-1 5.212993047474e-1 4.484414214493e-1 7.363870392211e-1 4.391938709080e-1 5.145885006360e-1 1.920026343385e-1 5.010563771630e-1 5.055480904882e-2 3.660029926963e-2 3.043948960993e-3 3.258506824977e-2 4.512366723741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990573870230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.687881498879e-1 5.232831656330e-1 4.516268759495e-1 7.461028824560e-1 4.287087928489e-1 5.083674664314e-1 1.818141478992e-1 5.154538591605e-1 4.869524623690e-2 3.484804512570e-2 2.644398403696e-3 3.373214580577e-2 4.650869439170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026247774443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.096578181381e-1 5.038121289168e-1 4.596430487049e-1 7.487650397714e-1 4.739888850047e-1 5.104629086195e-1 1.853928998394e-1 4.735338267428e-1 4.992200173288e-2 3.081411411289e-2 9.012105227757e-3 2.566210672128e-2 4.558089091040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970075984274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827657601165e-1 5.932137063825e-1 3.746036199562e-1 5.848841793105e-1 3.877003937183e-1 5.598154103701e-1 2.881284655829e-1 5.184991065899e-1 5.154249458173e-2 6.056749143950e-2 5.856864996740e-2 5.619767315210e-2 5.358903310615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021708500592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901362053480e-1 5.093442555448e-1 4.624680258855e-1 7.597097485099e-1 4.431532814426e-1 4.798142264616e-1 1.917953436581e-1 5.210220960819e-1 4.517849066654e-2 2.659231804761e-2 5.415538141256e-3 3.675688480328e-2 5.032208600145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013318066626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850312703386e-1 5.114898811811e-1 4.551033069903e-1 7.523846930782e-1 4.357714436316e-1 5.102503510276e-1 1.938198892933e-1 5.044268522884e-1 4.970098633884e-2 3.427244117400e-2 4.465348213498e-3 3.056849903904e-2 4.603310403106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013311996138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862860682507e-1 5.123743361410e-1 4.586569708282e-1 7.628540946858e-1 4.492473796716e-1 5.011553079799e-1 1.850674487604e-1 4.948324482574e-1 4.823401785023e-2 3.266641640281e-2 5.566195588821e-3 2.961694913498e-2 4.675436258599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995687816026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887263116128e-1 5.880137929659e-1 3.864631114238e-1 5.901254831783e-1 3.788600892201e-1 4.999072918529e-1 2.932581500558e-1 5.777687948666e-1 5.386241542618e-2 5.049776582979e-2 6.800747821556e-2 6.849634009349e-2 5.170079128485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985396283473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012149932906e-1 5.813657783308e-1 3.789036487554e-1 6.084117786234e-1 3.990103561741e-1 4.939049437775e-1 2.846719695033e-1 5.573664095179e-1 5.626176397234e-2 5.589830916695e-2 5.707130690556e-2 6.070860804519e-2 5.060641741012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006505536418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869865458851e-1 5.130821988437e-1 4.536880943351e-1 7.515841381738e-1 4.440539723285e-1 5.100019281886e-1 1.869739275266e-1 4.963899537234e-1 4.885114017009e-2 3.399732670533e-2 4.589905755815e-3 2.999258418705e-2 4.631382059466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008770339351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970210230214e-1 5.108856045264e-1 4.768403702170e-1 7.432038684673e-1 4.453307080267e-1 4.724810698696e-1 1.825569775426e-1 5.185192158701e-1 4.622854375073e-2 2.559999103309e-2 5.555169252117e-3 3.603138097498e-2 4.851641679886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999440294154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790078984328e-1 5.184711549749e-1 4.382140218342e-1 7.598044048841e-1 4.543186919998e-1 5.059998125798e-1 1.770557027778e-1 5.005624271797e-1 4.691103115618e-2 3.344769478846e-2 2.359574994643e-3 3.485265798260e-2 4.843522056946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991289990119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769747211004e-1 5.199956880568e-1 4.460509608415e-1 7.464641727721e-1 4.442439813224e-1 5.001670004452e-1 1.796445393707e-1 5.115849592631e-1 4.575343085908e-2 3.310549327046e-2 2.783394389289e-3 3.599827180716e-2 4.852337662039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016059067097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876874910626e-1 5.086070677025e-1 4.640614922817e-1 7.809961795858e-1 4.464110900893e-1 4.750408160894e-1 1.799388463545e-1 5.108625563183e-1 4.639441352640e-2 2.770745059700e-2 3.912541946174e-3 3.526363047924e-2 4.917549106440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992672842215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810018865490e-1 5.186287638746e-1 4.509845031518e-1 7.532531945909e-1 4.447352153959e-1 5.035530385472e-1 1.741204004458e-1 5.021624829704e-1 4.811975573981e-2 3.361352528255e-2 2.383358584074e-3 3.337368245249e-2 4.674303463042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993389213810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791228432883e-1 5.186146856773e-1 4.478260621513e-1 7.572585957007e-1 4.396142223840e-1 4.994361676795e-1 1.763862655052e-1 5.118251732237e-1 4.748758601382e-2 3.237015608283e-2 2.383235077863e-3 3.332230196273e-2 4.774191906296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991496440373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799468425157e-1 5.191460356136e-1 4.471338633909e-1 7.534638557743e-1 4.439215799393e-1 5.025774872640e-1 1.706189217829e-1 5.097701145105e-1 4.660345503721e-2 3.304398275796e-2 1.857666115632e-3 3.578163708208e-2 4.763099858883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998681042823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824792513740e-1 5.156783851347e-1 4.501970442539e-1 7.661026125446e-1 4.394529255719e-1 5.026024986536e-1 1.716573531673e-1 5.083926506803e-1 4.672094556123e-2 3.291766097839e-2 1.707822084484e-3 3.325188107398e-2 4.752001174428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015149609312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943696395922e-1 5.108876772689e-1 4.639057555342e-1 7.437715684905e-1 4.524194827304e-1 5.097765401053e-1 1.832268160205e-1 4.924964134428e-1 5.001025258560e-2 3.537165556846e-2 4.798573297903e-3 2.801351290021e-2 4.610172177474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992623832111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743784575284e-1 5.199989144003e-1 4.334025292242e-1 7.569780393602e-1 4.532273502615e-1 5.151562152210e-1 1.791028417877e-1 4.953550855208e-1 4.808774397725e-2 3.623536250634e-2 2.605903580325e-3 3.117021634974e-2 4.692517239316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021700022604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936168064853e-1 5.095596111810e-1 4.567772913098e-1 7.526915106061e-1 4.837564656525e-1 5.059142965764e-1 1.877646240141e-1 4.703191656250e-1 4.754164587672e-2 3.195536333687e-2 7.102111867673e-3 2.805565072071e-2 4.664547935171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005534474720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.720436423534e-1 5.982993481837e-1 3.868286335336e-1 5.808992658062e-1 3.666183754133e-1 5.333315416599e-1 3.062303509914e-1 5.654730829195e-1 5.739128510637e-2 6.136753640929e-2 6.443307218524e-2 6.291605100383e-2 4.970228915366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017746350756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930131459446e-1 5.122592492215e-1 4.660428834147e-1 7.457806609259e-1 4.660001888636e-1 5.013855884778e-1 1.896420971615e-1 4.826178107963e-1 4.792761660951e-2 3.280683787632e-2 6.092800697011e-3 2.713436111603e-2 4.704310965117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022397713550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987495477433e-1 5.768696862570e-1 4.036669732839e-1 5.907569300681e-1 3.862400768689e-1 4.971912283473e-1 3.082930295715e-1 5.607272795002e-1 5.631150615841e-2 5.488645916800e-2 6.887980560624e-2 7.130210114190e-2 4.852308983477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001388355964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.120664917575e-1 5.727896861844e-1 4.033949205706e-1 6.093088167822e-1 3.790887207570e-1 4.956083155756e-1 2.908106470271e-1 5.624866979099e-1 5.595220921468e-2 5.771160048533e-2 5.649266962400e-2 5.547500181038e-2 5.020257826502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024520446408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854005528657e-1 5.118883003405e-1 4.644660135095e-1 7.634120078892e-1 4.835909995439e-1 4.995097212105e-1 1.882391043018e-1 4.659240299968e-1 4.798641561429e-2 3.230612866967e-2 7.332601239077e-3 2.866133657376e-2 4.580323465297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992023477571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797556902585e-1 5.182491382455e-1 4.400656424623e-1 7.555175550052e-1 4.386335366790e-1 5.113660793066e-1 1.737170046406e-1 5.124537455180e-1 4.778965887491e-2 3.279608115533e-2 1.848464741880e-3 3.245748275439e-2 4.737339792891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990895847461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742561438894e-1 5.204493532101e-1 4.324312665156e-1 7.505563519970e-1 4.422460725567e-1 5.134948809269e-1 1.819433702892e-1 5.108671836102e-1 4.630890361557e-2 3.304920654388e-2 2.497422063195e-3 3.367353286126e-2 4.912215938179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992051670409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766853561186e-1 5.215772737051e-1 4.415833154899e-1 7.496771552889e-1 4.467735551677e-1 5.065445038401e-1 1.769345452371e-1 5.075824987786e-1 4.625498500189e-2 3.351619045209e-2 2.243440367090e-3 3.375297055188e-2 4.892588041062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991896929474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761787780864e-1 5.197522256429e-1 4.450093061747e-1 7.487427161276e-1 4.368193729133e-1 5.116944716403e-1 1.802445160005e-1 5.088402005122e-1 4.859002957412e-2 3.356317281170e-2 2.483335995945e-3 3.351557960141e-2 4.646322439287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991725181196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725220449842e-1 5.208695777326e-1 4.371601806296e-1 7.519003876078e-1 4.349334713900e-1 5.123118796900e-1 1.791958233501e-1 5.188763046565e-1 4.721274543012e-2 3.305988849156e-2 1.987799431564e-3 3.356956719643e-2 4.812551060574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995813625869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772146968278e-1 5.188135536886e-1 4.353526868821e-1 7.549055647552e-1 4.447105939478e-1 5.170777948435e-1 1.765182596854e-1 5.088692372458e-1 4.777376853378e-2 3.314043819258e-2 1.716139415956e-3 3.234491792930e-2 4.737597392086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994954223017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790073602119e-1 5.178975236484e-1 4.454202537756e-1 7.559437111349e-1 4.415485324085e-1 5.062571757197e-1 1.791085572817e-1 5.057358308416e-1 4.816943378052e-2 3.303442078136e-2 2.489392084681e-3 3.353354702965e-2 4.680848431830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016519398385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975625080488e-1 5.090113192403e-1 4.831527419556e-1 7.506179944641e-1 4.492900549644e-1 4.637908242459e-1 1.857380064240e-1 5.159068542944e-1 4.550604019262e-2 2.385742637571e-2 6.313506861641e-3 3.672992981808e-2 4.904219149987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998992394854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737882528810e-1 5.195217954221e-1 4.329998734870e-1 7.464489322662e-1 4.348521194665e-1 5.220609780472e-1 1.879007462996e-1 5.124952708820e-1 4.951741469790e-2 3.554394425407e-2 3.490674746236e-3 3.389897039491e-2 4.647342200916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994190665741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755173695237e-1 5.194701640480e-1 4.406905682748e-1 7.481714467021e-1 4.378630997721e-1 5.120831190822e-1 1.834962189699e-1 5.101571406546e-1 4.857109414837e-2 3.463424000792e-2 2.945799255186e-3 3.381230672772e-2 4.677809857472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026218414457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893495023160e-1 5.143369521469e-1 4.564843580458e-1 7.517140039487e-1 4.857182813694e-1 5.020446329479e-1 1.854294013618e-1 4.774114569126e-1 4.771089506724e-2 3.366463315262e-2 6.689396221499e-3 2.837930507338e-2 4.728559589314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988971547303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871519933496e-1 5.865832856494e-1 3.955854388928e-1 5.734317302606e-1 4.071919272593e-1 5.297654489927e-1 2.987056372218e-1 5.275488990192e-1 4.746142656830e-2 6.790695265115e-2 5.430898623471e-2 5.322965692925e-2 6.010016427420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005711891528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679808089448e-1 5.208336789067e-1 4.460319417226e-1 7.557955690929e-1 4.284816223472e-1 5.107400126382e-1 1.889151210652e-1 5.186232057298e-1 4.834175402102e-2 3.455316763751e-2 2.017158425919e-3 3.531657982771e-2 4.808127116839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993646372748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750103558989e-1 5.278695480590e-1 4.576700870945e-1 7.201600874487e-1 4.226129541296e-1 4.869048454837e-1 1.961614093833e-1 5.407912678555e-1 4.571136763819e-2 2.541083198676e-2 7.657020103505e-3 3.731621172558e-2 5.037038594097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974239751881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838749997761e-1 5.988547348746e-1 3.776048402694e-1 5.687965918995e-1 3.858211667067e-1 5.665035136738e-1 2.759218807485e-1 5.372048097371e-1 5.393468168906e-2 5.373588242653e-2 6.348890508789e-2 5.882527810341e-2 4.967246688881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.044627427637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.071939059336e-1 4.995317726298e-1 4.831647692643e-1 8.056171513605e-1 4.827600816258e-1 4.593228123841e-1 1.677760685723e-1 4.794669108909e-1 4.625529988265e-2 2.818666384880e-2 8.057049542325e-3 2.809425007922e-2 4.920069162206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014184375263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927764885024e-1 5.095212690814e-1 4.481256650673e-1 7.748245084517e-1 4.620248066041e-1 5.029202949132e-1 1.716507484974e-1 4.865597458873e-1 4.808903284120e-2 3.632279862576e-2 3.741997314978e-3 3.008981347199e-2 4.753720600445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000285072447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813288108494e-1 5.160938938531e-1 4.440397319679e-1 7.604826509488e-1 4.468808630007e-1 5.053898812245e-1 1.736081094313e-1 5.057887417074e-1 4.702158124611e-2 3.392873859904e-2 1.889971359862e-3 3.632860238908e-2 4.750349586986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990759737170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788012435979e-1 5.205992537780e-1 4.518744274439e-1 7.335548971308e-1 4.481849935303e-1 4.998100860483e-1 1.805419055867e-1 5.074471427376e-1 4.716645046682e-2 3.440248074315e-2 2.093927277747e-3 3.839415451533e-2 4.788877431372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000536046593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803799686878e-1 5.157360267879e-1 4.531944675757e-1 7.607555282814e-1 4.386289345201e-1 5.021313448473e-1 1.837456554129e-1 5.027004514774e-1 4.902615391753e-2 3.233690552277e-2 3.124604274609e-3 3.255130191591e-2 4.622470337134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.917022849659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.215020366260e-1 5.783048047540e-1 3.966486664878e-1 5.655236982144e-1 4.312793003828e-1 5.390713551344e-1 2.386452715606e-1 5.206801232955e-1 4.552740724820e-2 5.232570785538e-2 3.705925097627e-2 3.801092613092e-2 5.244430099313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.952108521643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.668959653545e-1 6.080758559969e-1 3.946048374167e-1 5.536924408130e-1 3.885703766533e-1 5.438671797535e-1 2.853335690345e-1 5.289633711842e-1 5.364647852191e-2 5.661078196917e-2 6.256333139343e-2 6.141730643274e-2 4.786702711882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004562050193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876582496947e-1 5.250554686408e-1 4.880505545040e-1 7.284097199062e-1 4.427186799014e-1 4.640931236742e-1 1.814569959299e-1 5.221597699828e-1 4.588423458121e-2 2.489595600820e-2 9.007360248459e-3 3.677435593215e-2 4.839758118911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998967377396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864316518896e-1 5.130620556319e-1 4.407212430341e-1 7.535398390887e-1 4.426551396530e-1 5.095971678096e-1 1.845847103541e-1 5.026573948939e-1 4.844514843117e-2 3.458901392101e-2 4.177422760380e-3 3.221552692430e-2 4.629106300445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994573058265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825197931599e-1 5.159409298550e-1 4.399865922398e-1 7.617573125894e-1 4.434733718622e-1 5.078313803006e-1 1.736045033591e-1 5.072957164824e-1 4.725960903715e-2 3.264823070921e-2 1.756733603926e-3 3.312767323152e-2 4.737121183514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014032693400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897370974531e-1 5.133157872738e-1 4.398783021200e-1 7.472468181926e-1 4.571936747821e-1 5.167564072043e-1 1.873831365526e-1 4.959902041992e-1 4.792259215023e-2 3.193879885001e-2 6.480638116842e-3 3.284654148619e-2 4.734269501931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987678700029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818813284507e-1 5.188330764056e-1 4.430984708031e-1 7.357197351893e-1 4.389380198791e-1 5.125024494713e-1 1.818408638033e-1 5.080457090634e-1 4.829390683855e-2 3.399520460921e-2 3.477341189590e-3 3.442035181869e-2 4.663224250672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992602974167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722044611087e-1 5.221607861380e-1 4.378965832331e-1 7.469578340550e-1 4.387308934724e-1 5.090629229696e-1 1.822692469195e-1 5.174445260410e-1 4.596713345879e-2 3.318005188654e-2 2.579956013717e-3 3.431792423261e-2 4.983065463777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962663898079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900121141417e-1 5.896149674816e-1 4.132912757606e-1 5.702109222972e-1 3.859611794130e-1 5.089750715153e-1 2.772640591269e-1 5.599757249798e-1 5.279569486400e-2 4.906073165116e-2 5.982008246202e-2 5.815036852213e-2 4.753170586370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015083119181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933784912695e-1 5.103910636280e-1 4.576969447853e-1 7.559296650667e-1 4.540917880772e-1 5.067869959239e-1 1.832863591523e-1 4.905580346726e-1 4.758954816782e-2 3.284290510266e-2 6.079859492943e-3 2.907802353937e-2 4.737344030232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997480049423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728620117634e-1 5.204237100997e-1 4.386698348200e-1 7.569920370526e-1 4.399254528320e-1 5.144003023519e-1 1.781989471897e-1 5.112502148742e-1 4.811805514183e-2 3.521774251009e-2 1.654481766219e-3 3.235556553340e-2 4.741169348836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000004720605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771777826681e-1 5.178724443255e-1 4.492825603880e-1 7.574342841206e-1 4.316719807833e-1 5.084807819525e-1 1.791494531856e-1 5.127266606949e-1 4.841753286109e-2 3.587475137459e-2 1.722620211252e-3 3.359999544120e-2 4.659387259805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994408597115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.674937997530e-1 5.242273940543e-1 4.311812031673e-1 7.404781586096e-1 4.486573774314e-1 5.210984404420e-1 1.865570091775e-1 5.062704837868e-1 4.860342989656e-2 3.710214892054e-2 2.606279749943e-3 3.305487836401e-2 4.707799376164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017297594522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918034207346e-1 5.081995738699e-1 4.589824647352e-1 7.656013910902e-1 4.508533757085e-1 5.096337561627e-1 1.826742168848e-1 4.851653278914e-1 5.003311266191e-2 3.457000736165e-2 5.546577945570e-3 2.908968507762e-2 4.514468439826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001771417298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799353612150e-1 5.175505104074e-1 4.517612401994e-1 7.582055794844e-1 4.342651713054e-1 5.105210299130e-1 1.743254430808e-1 5.082366755337e-1 4.922641693727e-2 3.667351624436e-2 1.801974749485e-3 3.358212666556e-2 4.568637156202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999662777378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673688915510e-1 5.229770733617e-1 4.365887941090e-1 7.555592767408e-1 4.418632026748e-1 5.142483766893e-1 1.810197067669e-1 5.139470824093e-1 4.764635839255e-2 3.583693928129e-2 1.616783326275e-3 3.295180094692e-2 4.803849112811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013866315639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890261885456e-1 5.114023338702e-1 4.482807146561e-1 7.536651599982e-1 4.751969357764e-1 5.089425524363e-1 1.866448577224e-1 4.770430449202e-1 4.778268966271e-2 3.379075904703e-2 5.971672747200e-3 2.904131821841e-2 4.707808803778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994410353696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722076055692e-1 5.213870332923e-1 4.339790946916e-1 7.511286040753e-1 4.388749480928e-1 5.163887855147e-1 1.815264693545e-1 5.138139188504e-1 4.759904822627e-2 3.323608825137e-2 1.849111748943e-3 3.426759765744e-2 4.815204837067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992456654124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732769224309e-1 5.227590535175e-1 4.409681839300e-1 7.470900151354e-1 4.407709953854e-1 5.104588830742e-1 1.772477360688e-1 5.146187245054e-1 4.704780121432e-2 3.365460200055e-2 2.077560966467e-3 3.458089674291e-2 4.790527915209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999233937942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723150625059e-1 5.198121652477e-1 4.424452056253e-1 7.548816834422e-1 4.353184081909e-1 5.134856431384e-1 1.838834209897e-1 5.125292434390e-1 4.830347288183e-2 3.341494965936e-2 2.637428605367e-3 3.351617424553e-2 4.669107997109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996066257475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909192796579e-1 5.888448959281e-1 3.993530927511e-1 5.843799731375e-1 3.799258256890e-1 5.370866854863e-1 2.968496223457e-1 5.255946688728e-1 5.048794643084e-2 6.286180637435e-2 6.723160311041e-2 5.923916049554e-2 5.329169719517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953899464706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.147966852957e-1 5.759849706934e-1 3.960060180058e-1 5.938073549984e-1 4.112851588174e-1 5.320850882678e-1 2.673107588528e-1 5.060160273969e-1 4.816651406995e-2 5.471708926215e-2 5.235492264315e-2 4.963663057548e-2 5.173224582671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011011579985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967513955744e-1 5.072393513351e-1 4.593459171643e-1 7.597653340048e-1 4.463706595198e-1 4.776775427785e-1 1.802266029495e-1 5.209000251447e-1 4.548895692359e-2 2.771781847612e-2 4.507630760475e-3 3.525212868799e-2 4.976821666535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994294910473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734788872886e-1 5.202613784730e-1 4.583814147511e-1 7.475901743685e-1 4.310966836746e-1 5.025826459110e-1 1.834166099897e-1 5.115629322562e-1 4.974244601322e-2 3.241973709682e-2 3.016362434658e-3 3.448090026464e-2 4.626473795051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025862066583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004286254524e-1 5.050231246018e-1 4.560400354992e-1 7.816281437033e-1 4.637652359726e-1 4.752322219222e-1 1.729297948418e-1 5.071035301629e-1 4.664849517272e-2 2.759363195583e-2 2.942069482712e-3 3.592846484860e-2 5.059869296702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010092625945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908625286989e-1 5.126585897058e-1 4.295997760785e-1 7.515317944432e-1 4.697217558643e-1 5.251102569537e-1 1.809865099060e-1 4.867012714467e-1 4.927051389375e-2 3.415381244510e-2 4.072124986361e-3 2.837979885368e-2 4.704389266868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995642514876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837763221747e-1 5.160035329735e-1 4.506619257446e-1 7.570888359600e-1 4.426988790376e-1 5.022957447642e-1 1.767544659678e-1 5.029175372914e-1 4.792507535468e-2 3.349416768341e-2 2.707780022341e-3 3.303928100348e-2 4.627896689861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996452110636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745632705147e-1 5.206765642407e-1 4.405262441121e-1 7.512539372665e-1 4.446194117652e-1 5.118633622458e-1 1.782844389140e-1 5.100202541322e-1 4.897996278851e-2 3.283617602261e-2 2.533951189380e-3 3.247965344604e-2 4.781488399809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944726515877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056922564565e-1 5.866899604569e-1 4.124631307240e-1 5.709701719062e-1 3.975719282039e-1 5.341576191110e-1 2.637536849606e-1 5.206669247897e-1 4.820645775583e-2 5.031629659415e-2 5.563646481497e-2 4.882301314345e-2 4.977860696000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005863125148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970718028350e-1 5.083766609068e-1 4.404253819086e-1 7.566454913497e-1 4.587495443494e-1 5.125238066733e-1 1.772416124163e-1 4.899939251995e-1 4.825670691927e-2 3.359535107999e-2 4.223029348814e-3 3.120671129797e-2 4.755310086359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991406609555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742063215234e-1 5.213267882099e-1 4.398458051519e-1 7.479752871919e-1 4.434309589520e-1 5.087318047038e-1 1.809733141582e-1 5.109262812055e-1 4.752940162218e-2 3.246421934426e-2 2.341460434094e-3 3.379896924680e-2 4.785599781088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993819079992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715097645634e-1 5.205324381536e-1 4.505692801874e-1 7.478321854689e-1 4.312653020054e-1 5.036800341661e-1 1.876730998866e-1 5.166409022365e-1 4.787818385250e-2 3.188984993091e-2 3.341091117373e-3 3.405954092325e-2 4.694740749978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008829442930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000813765271e-1 5.090009406545e-1 4.505437782371e-1 7.399440280481e-1 4.704742762618e-1 5.065594489117e-1 1.856749019621e-1 4.853745593651e-1 4.738419033706e-2 3.413780116595e-2 6.121989364542e-3 2.674191522325e-2 4.679023687175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995590821718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.721269487568e-1 5.964653989839e-1 3.721648547776e-1 5.833912654257e-1 3.869601504793e-1 5.540661555025e-1 3.034801995438e-1 5.257177698509e-1 5.092490447091e-2 6.650997292686e-2 6.597785522395e-2 6.157620944885e-2 5.622913632689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013473224350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937642279997e-1 5.104895709437e-1 4.576404683128e-1 7.527675410449e-1 4.454652867326e-1 4.881523929067e-1 1.810583243064e-1 5.224992373561e-1 4.643492776534e-2 2.559412931376e-2 4.447492215267e-3 3.638719398217e-2 4.877243147069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997905781649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744097525587e-1 5.192994823340e-1 4.451652230396e-1 7.627884982286e-1 4.384040957595e-1 5.049772169283e-1 1.790692881736e-1 5.081483677453e-1 4.773103794146e-2 3.365471894795e-2 2.438232601667e-3 3.460448781313e-2 4.721537957707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990584422359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755535094151e-1 5.206557659938e-1 4.416929607530e-1 7.501510979027e-1 4.402684492075e-1 5.137996819564e-1 1.746180277009e-1 5.101464043067e-1 4.803336916662e-2 3.397331936699e-2 1.791583030805e-3 3.270268878039e-2 4.719756477794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002642862777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844839955663e-1 5.141435214145e-1 4.503478102916e-1 7.718714868348e-1 4.466416690360e-1 4.967830372001e-1 1.733465184473e-1 5.035487038389e-1 4.658157168038e-2 3.176309228086e-2 2.453828761336e-3 3.282934956035e-2 4.784827786455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996592482493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814999145343e-1 5.172575177814e-1 4.564005606447e-1 7.551390941114e-1 4.438392664792e-1 4.955803144378e-1 1.731922252314e-1 5.074232114563e-1 4.695495906057e-2 3.347269563750e-2 2.730610370481e-3 3.611349455100e-2 4.698861819711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022688165881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937118728827e-1 5.069194055834e-1 4.615359108913e-1 7.721482059156e-1 4.492720207852e-1 4.819497570524e-1 1.800149047755e-1 5.153561220843e-1 4.651636960185e-2 2.724451453989e-2 4.482538670347e-3 3.486986134044e-2 4.866668175778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995790282905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736098548302e-1 5.213254530854e-1 4.352086611212e-1 7.451542798779e-1 4.473806181089e-1 5.128636803015e-1 1.826709347486e-1 5.109043592626e-1 4.703338910884e-2 3.372839202807e-2 2.660324041895e-3 3.470713579917e-2 4.854320059066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994566105199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737962160608e-1 5.198378103370e-1 4.396783755516e-1 7.551133790817e-1 4.377185327673e-1 5.138403965263e-1 1.778807832716e-1 5.137871371294e-1 4.821444979188e-2 3.250673178914e-2 1.946485183820e-3 3.307804538781e-2 4.716776232068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996572779369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809139669900e-1 5.168570197537e-1 4.478742673303e-1 7.586411334212e-1 4.422252904059e-1 5.058537304632e-1 1.739840029570e-1 5.059721897200e-1 4.776021251165e-2 3.296743384062e-2 2.183744487611e-3 3.480148894364e-2 4.653829854450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996567417557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797519416791e-1 5.181034258718e-1 4.368882400553e-1 7.606331104468e-1 4.456082381700e-1 5.130007711484e-1 1.718437060768e-1 5.080047902924e-1 4.775242543170e-2 3.302727854011e-2 1.727828925281e-3 3.276490216594e-2 4.746075875324e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006979324009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231596520122e0 3.915859601820e-1 1.203546816650e0 1.128181784763e0 1.875732324276e0 1.278191198108e-1 7.433577532809e-2 -7.263230676853e-2 5.191350528094e-3 1.703731382633e-2 1.168570183508e-2 9.614654218704e-3 3.284309238271e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009981660543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240200677613e0 3.858329382634e-1 1.718006987684e0 1.133044972840e0 1.360338551458e0 -2.526547169288e-2 6.960851092525e-2 8.164794426441e-2 3.839753956256e-3 1.094215695329e-2 1.264017511884e-2 1.464571975704e-2 4.498743403110e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.018156481589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.261642159122e0 3.746381654740e-1 1.713594998148e0 1.124157450639e0 1.394361690158e0 -2.733511472140e-2 6.585042330939e-2 6.671811849288e-2 3.513721962796e-3 1.071508534192e-2 1.179792952305e-2 1.413691281527e-2 4.364941324082e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.937282940690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.115506202853e0 4.532196839459e-1 1.085484286340e0 1.140655948056e0 1.832235280766e0 1.946532266304e-1 1.014760192634e-1 -4.092777250557e-2 6.455562762241e-3 1.878535877034e-2 1.464809043143e-2 1.083098440336e-2 4.260068973133e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999408773643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.248949325243e0 3.845584894721e-1 1.634644453154e0 1.187908077309e0 1.366126324770e0 -3.598830635913e-3 5.882845794415e-2 7.546372791261e-2 4.737633851547e-3 1.166730903660e-2 1.081257155856e-2 1.401511893420e-2 5.296115093592e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.140104220963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.489877210818e0 2.495652071625e-1 1.706471882694e0 1.220092633265e0 1.525634372178e0 -7.474542605379e-2 -2.495769277528e-3 -1.002574670582e-2 3.102839024936e-3 1.002427668641e-2 8.245442510122e-3 1.079529200167e-2 3.562006659229e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991891466254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222900334111e0 3.970809241713e-1 1.172147877401e0 1.140096776502e0 1.868834521894e0 1.384831438402e-1 7.263581914265e-2 -6.669963134870e-2 4.575281741109e-3 1.671360581610e-2 1.241949478992e-2 9.144167757973e-3 3.559150435756e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995080301525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212759728043e0 4.030647119112e-1 1.667827734814e0 1.122761981298e0 1.390148990184e0 -7.393018677910e-3 8.080726240072e-2 7.647902260165e-2 3.799302721107e-3 1.159094461737e-2 1.236619871628e-2 1.597428550841e-2 4.893157386850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.958865675066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176099733164e0 4.231650082356e-1 1.148210781478e0 1.107892816491e0 1.838350795879e0 1.751819520572e-1 8.839734666125e-2 -4.949227244621e-2 5.705130411308e-3 1.719539558565e-2 1.441035904162e-2 9.713884502430e-3 4.034744005404e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972795561468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185383839578e0 4.174915618266e-1 1.637352558042e0 1.126451249495e0 1.365436024205e0 7.944156248207e-3 8.667768061354e-2 9.439333400114e-2 4.392208518967e-3 1.200996960538e-2 1.340754699224e-2 1.612587176892e-2 5.729560572832e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987555646414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217904506691e0 4.003329720257e-1 1.694723900072e0 1.106942749629e0 1.368334895015e0 -1.236103342725e-2 7.982605708124e-2 8.426900505687e-2 3.898009761445e-3 1.135386253329e-2 1.230823546059e-2 1.515019415219e-2 4.872292362788e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954985095759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160358868297e0 4.308953538776e-1 1.673414051034e0 1.121790414424e0 1.308870018823e0 4.337396862355e-3 8.431498423071e-2 1.205174785995e-1 4.332763750036e-3 1.168822092115e-2 1.412701788171e-2 1.544676444040e-2 4.891762618312e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989691984700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225386947700e0 3.964197126561e-1 1.691855477440e0 1.101236194975e0 1.374296383888e0 -1.307817615857e-2 7.779904954539e-2 8.829965511653e-2 4.076680746120e-3 1.123665798224e-2 1.247669578917e-2 1.473789453636e-2 4.948810483547e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973583221781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203715547001e0 4.089819583772e-1 1.688710884846e0 1.107080128678e0 1.339914328177e0 -6.241680695100e-3 8.289803180771e-2 1.002697173223e-1 4.004910841782e-3 1.139109347139e-2 1.292854804150e-2 1.511667714667e-2 4.813076766395e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977643487744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200937837571e0 4.092158885354e-1 1.680293424048e0 1.134408252059e0 1.326749763476e0 -4.505564760420e-3 8.255044900665e-2 9.944646418153e-2 4.144851944701e-3 1.137475749435e-2 1.301200848152e-2 1.509787665687e-2 4.917479049106e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965843409886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182065230007e0 4.183625447432e-1 1.135866176587e0 1.134040519520e0 1.840112613533e0 1.686241512811e-1 8.713823550336e-2 -5.128008101514e-2 5.703296308172e-3 1.721928668272e-2 1.412213375165e-2 9.719766862075e-3 4.149536122196e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.143190749216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.377891735353e0 2.918195408948e-1 1.531251205406e0 1.179732504660e0 1.868530694706e0 -6.791185569041e-2 5.557831744140e-2 -1.285896454412e-1 2.063064907836e-3 1.225826011013e-2 1.051004563226e-2 8.724556524939e-3 1.332324711431e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981548585791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205907344148e0 4.066075977438e-1 1.690665283000e0 1.122904777606e0 1.338629165233e0 -8.173907090976e-3 7.416092118651e-2 1.018681370559e-1 4.383544590834e-3 1.126125644013e-2 1.350265971975e-2 1.493724995644e-2 4.894556201396e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.092144491758e-2" y3="-4.395536627924e-2" z3="1.132766845950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189998913730e0" y3="6.755032201653e-1" z3="9.075739480343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.180281476493e0" y3="2.097439287474e0" z3="-1.530338854819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.086546812422e-2" y3="2.876932480843e0" z3="9.159947405581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518374776106e0" y3="-1.683530805558e-2" z3="1.129088310875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259203240693e0" y3="6.669574216711e-1" z3="-1.051977399945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272097286616e0" y3="2.197503213226e0" z3="-9.010461606836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.526951980034e0" y3="2.850146415077e0" z3="2.484324628273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964704331143e0" y3="3.351100427225e-3" z3="1.700450215187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720599076109e0" y3="6.940193466682e-1" z3="1.561709621309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702478412545e0" y3="2.114372310978e0" z3="1.976789977287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925310966870e0" y3="2.849642558220e0" z3="-4.136219854403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386096285238e0" y3="-3.194110218492e-2" z3="5.549832717074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195452339541e0" y3="6.645827648498e-1" z3="9.160688851462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209188692924e0" y3="2.103043113032e0" z3="-1.723436922984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.436837001410e0" y3="2.846939107909e0" z3="1.051626289438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881262104227e0" y3="-2.227960318003e-2" z3="1.591196373023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641363598791e0" y3="6.881684627166e-1" z3="-2.353691731638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634068024516e0" y3="2.136468080840e0" z3="1.841893229653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859278612230e0" y3="2.849521560559e0" z3="3.679103336795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229904468682e1" y3="-3.045872798476e-2" z3="2.058295280195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106940594810e1" y3="6.882533719389e-1" z3="2.480762638189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107427564038e1" y3="2.141127229975e0" z3="3.318762663602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225861370251e1" y3="2.868557057236e0" z3="2.328121910231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471598033012e1" y3="3.914722045304e-3" z3="4.117096328679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351024361689e1" y3="6.707715768926e-1" z3="1.712502864038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347257396499e1" y3="2.113381692949e0" z3="-5.780266490687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475700937844e1" y3="2.869964338920e0" z3="-9.702306564230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723964906464e1" y3="1.595628127196e-2" z3="-2.103877306323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593529862766e1" y3="7.592611168760e-1" z3="-1.801104098590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599569076864e1" y3="2.165853366929e0" z3="1.579972184148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719792472123e1" y3="2.842470930642e0" z3="2.239739878121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969078168018e1" y3="1.831165519647e-2" z3="1.173196254312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847383071647e1" y3="7.539835866891e-1" z3="9.326364893645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842523850461e1" y3="2.115574784031e0" z3="1.746391561071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964423821973e1" y3="2.850048227424e0" z3="-7.337675895846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.131850325577e-2" y3="4.242958200425e0" z3="1.853002873050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216448288099e0" y3="4.959738591395e0" z3="1.968548755744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210465723732e0" y3="6.385896334145e0" z3="2.604833732450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106644700633e-2" y3="7.095671150808e0" z3="2.202035022792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505639519668e0" y3="4.256151575036e0" z3="3.268982607501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270825018215e0" y3="4.953765184180e0" z3="2.626309460429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244076252218e0" y3="6.355462253455e0" z3="2.364405556705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456637931997e0" y3="7.104977391969e0" z3="2.624807446470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943626978302e0" y3="4.274067828046e0" z3="2.304735463862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725350038778e0" y3="4.973935943012e0" z3="3.404640324544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711873542267e0" y3="6.399803859969e0" z3="2.910091920416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915223429545e0" y3="7.073110421421e0" z3="1.491520567698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405235480551e0" y3="4.245617508854e0" z3="1.996116417447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154366161624e0" y3="4.946823597755e0" z3="2.392906629052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153069519315e0" y3="6.376963125511e0" z3="2.067562676247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368444590313e0" y3="7.062488287479e0" z3="7.922044273267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848142257812e0" y3="4.267057718529e0" z3="3.776738489910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624373864388e0" y3="4.964905800420e0" z3="2.923618586603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599080035614e0" y3="6.388983440307e0" z3="1.849708379221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840829299064e0" y3="7.084975824314e0" z3="1.410948467893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228295645184e1" y3="4.270017923321e0" z3="2.539758764087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106758033474e1" y3="4.988080223238e0" z3="3.235155553881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104364855269e1" y3="6.407077614148e0" z3="2.506647716297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229021369673e1" y3="7.120266317412e0" z3="2.608563613848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473467074719e1" y3="4.303079217165e0" z3="2.190198618440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351987029809e1" y3="4.997791015120e0" z3="2.947912346375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352503654364e1" y3="6.405857934745e0" z3="3.425730885254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475459762786e1" y3="7.101618581355e0" z3="2.964777511365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722571303949e1" y3="4.273278134658e0" z3="1.904799387797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596999328721e1" y3="4.988263696987e0" z3="2.235937420602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596900721689e1" y3="6.388376781334e0" z3="1.851402713211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717332574014e1" y3="7.133169241290e0" z3="-1.319188041819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967975052130e1" y3="4.276655228028e0" z3="1.470434506578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844454860029e1" y3="4.957002608698e0" z3="1.495429288494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848868148061e1" y3="6.380472022289e0" z3="-1.417758675956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970243115214e1" y3="7.106654185363e0" z3="1.735377638272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.557603594124e-2" y3="8.492245786608e0" z3="9.675441278185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224243439801e0" y3="9.225980735338e0" z3="1.785999859312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210249183247e0" y3="1.066825141291e1" z3="1.795818069404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.752760878276e-4" y3="1.139404024713e1" z3="8.799463330564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.409683873120e0" y3="8.500643006238e0" z3="2.902076778984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.194017823082e0" y3="9.201056267127e0" z3="-1.216897775195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248648768243e0" y3="1.068725748476e1" z3="-1.289793503794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488342165875e0" y3="1.138660616074e1" z3="2.083019709069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896101046585e0" y3="8.484463655981e0" z3="-2.106212014141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.599844444486e0" y3="9.243596431439e0" z3="-7.529927144345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.663986506532e0" y3="1.067030766855e1" z3="2.258659944855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906186647431e0" y3="1.134667135457e1" z3="2.506223029266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393745681628e0" y3="8.490117010886e0" z3="-1.725274431684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153195227444e0" y3="9.233061103714e0" z3="-2.439514195261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137027462434e0" y3="1.066818113406e1" z3="4.598515699255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.339770337840e0" y3="1.133600626669e1" z3="1.819674991020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822637195976e0" y3="8.521967214027e0" z3="-1.086973357160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584941660891e0" y3="9.237568722363e0" z3="1.210556728158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573329243500e0" y3="1.061097000879e1" z3="1.825206160023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823639960638e0" y3="1.132388126066e1" z3="2.238673209369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229874747680e1" y3="8.490093835998e0" z3="1.044899304072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109805479619e1" y3="9.259998883416e0" z3="-1.339294548552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106529627244e1" y3="1.069506022470e1" z3="9.725916800847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227384264726e1" y3="1.137407855250e1" z3="9.143172563235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479222756149e1" y3="8.509836886175e0" z3="2.232273219047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356452791602e1" y3="9.158036872743e0" z3="-8.864756886512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352856276809e1" y3="1.068684364518e1" z3="-1.456827034414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476665443431e1" y3="1.139534349173e1" z3="8.729376161589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720549933270e1" y3="8.555756843643e0" z3="1.821393738148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597885567443e1" y3="9.253759131772e0" z3="2.232192688348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598482580492e1" y3="1.068683957940e1" z3="1.358850330356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722304994385e1" y3="1.136680255964e1" z3="1.353191263287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966099405186e1" y3="8.521034423350e0" z3="2.152658854538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842078330676e1" y3="9.234038705263e0" z3="2.325267250905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842205716720e1" y3="1.066455633411e1" z3="2.535585045868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968273824061e1" y3="1.136445685100e1" z3="2.422767184416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.308745674382e-2" y3="1.276172171835e1" z3="7.412106523483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174222621654e0" y3="1.351231535863e1" z3="1.976005495990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187915824739e0" y3="1.491408509791e1" z3="1.176055637536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.952801702048e-3" y3="1.563244179916e1" z3="-2.835817094153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504392752578e0" y3="1.277922326885e1" z3="2.209022449908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275683197415e0" y3="1.344775519553e1" z3="-2.120408418086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279706882727e0" y3="1.495222098844e1" z3="-2.258739852509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492886359579e0" y3="1.562563512982e1" z3="1.983772106904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927715272954e0" y3="1.276859705951e1" z3="3.365354299005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705212881465e0" y3="1.348276605052e1" z3="3.088481004584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697504966286e0" y3="1.491252169127e1" z3="3.098075925777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923533229913e0" y3="1.561657819680e1" z3="2.698522455054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365174972111e0" y3="1.274646332532e1" z3="3.005963843831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151443863182e0" y3="1.347470010331e1" z3="3.153835535044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165378967814e0" y3="1.488970763037e1" z3="2.769192464419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397761767617e0" y3="1.554869513608e1" z3="2.123916377637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821765299963e0" y3="1.271580656770e1" z3="2.724385271651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580269777721e0" y3="1.344019002737e1" z3="3.215280315239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582583003904e0" y3="1.483294724389e1" z3="2.669727803761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799917921583e0" y3="1.549828057915e1" z3="-1.932069353064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229660006969e1" y3="1.275856642487e1" z3="2.171406852463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105216991208e1" y3="1.337002146045e1" z3="2.701108915550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106461526680e1" y3="1.477650752743e1" z3="-4.000570058198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230435612051e1" y3="1.556463288779e1" z3="1.714231129594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473727612296e1" y3="1.279488047599e1" z3="1.133352137080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046523668e1" y3="1.347646990782e1" z3="2.172518751552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351378352015e1" y3="1.490408267322e1" z3="2.487629720851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477423984982e1" y3="1.563911564764e1" z3="2.342717265305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726453685146e1" y3="1.281459858934e1" z3="-6.419683533274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600310256755e1" y3="1.356901144987e1" z3="-1.159593015923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600795018019e1" y3="1.497577430960e1" z3="2.925436835834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724396029997e1" y3="1.563521641329e1" z3="2.954683959648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970874115342e1" y3="1.279075806084e1" z3="2.577642083498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850279555971e1" y3="1.350726790047e1" z3="2.185885611373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848518794267e1" y3="1.490979472075e1" z3="2.452606788816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970379025405e1" y3="1.560414000593e1" z3="2.075091935843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.704389632033e-2" y3="1.708032437374e1" z3="-1.984767519639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235913660832e0" y3="1.775164140729e1" z3="1.031469118851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224410596026e0" y3="1.915911394130e1" z3="1.333693212503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712738414566e-2" y3="1.984195712536e1" z3="9.479041968476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474603328940e0" y3="1.703019434641e1" z3="2.187425016790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286748047120e0" y3="1.777745659290e1" z3="4.706874680939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272382122228e0" y3="1.915100145205e1" z3="9.017110258424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499757018607e0" y3="1.985348770269e1" z3="1.625306323180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896646993754e0" y3="1.701196814357e1" z3="1.780021245591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691471267435e0" y3="1.774042446808e1" z3="2.359352619966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707795219696e0" y3="1.914469823010e1" z3="1.482098159605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933537116311e0" y3="1.986385109222e1" z3="1.200898204538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416397973657e0" y3="1.697604789383e1" z3="-1.686876037733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163916942552e0" y3="1.770788460605e1" z3="-1.694922161602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155874482575e0" y3="1.917488889001e1" z3="-5.109027273956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387052366064e0" y3="1.984949551136e1" z3="-3.720003847878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840008752282e0" y3="1.699101498551e1" z3="-1.225619959578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659067125310e0" y3="1.773313604377e1" z3="-3.806388492782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640432897759e0" y3="1.912551358129e1" z3="3.292976495974e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864723248735e0" y3="1.983142745238e1" z3="1.096610824525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231181063913e1" y3="1.699920887873e1" z3="-1.148250431484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103651147506e1" y3="1.771099808415e1" z3="1.896890971525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107748179281e1" y3="1.912152450518e1" z3="5.640547602298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231156029338e1" y3="1.983561619472e1" z3="5.188288615335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479268045399e1" y3="1.702262404850e1" z3="1.151583069283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355779069700e1" y3="1.773017234070e1" z3="-2.247812205311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354230445760e1" y3="1.917973887064e1" z3="-4.187875675581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474956399801e1" y3="1.987085497070e1" z3="8.274904062612e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724149790107e1" y3="1.704454311121e1" z3="2.680199351055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600244730250e1" y3="1.773795448828e1" z3="1.992088171247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600481231342e1" y3="1.916378487616e1" z3="4.746067638984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721353230315e1" y3="1.984369545282e1" z3="1.246329789066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967702466016e1" y3="1.703027832793e1" z3="1.703181247346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846142343136e1" y3="1.774691917298e1" z3="1.991395010896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844348234871e1" y3="1.915344950872e1" z3="1.282967458078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967086473637e1" y3="1.986486968925e1" z3="1.366729500023e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.912009856755e-2" y3="1.635416145125e1" z3="-1.503451521880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.823403751676e0" y3="1.725940858657e1" z3="-1.464459819294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295895250028e1" y3="1.733027677419e1" z3="-1.494028740743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.313420398670e0" y3="1.407867044806e1" z3="-1.363397738411e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.040644071127e1" y3="1.493425963182e1" z3="-1.261491991097e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662530907522e1" y3="1.355395187787e1" z3="-1.362815524235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.280485076703e0" y3="9.922220006422e0" z3="-1.402644787024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.855160061011e0" y3="8.820794510285e0" z3="-1.493107994105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356858474060e1" y3="9.865391122434e0" z3="-1.345844696495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.238611679979e0" y3="8.919118684695e0" z3="-1.397002901884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041466370398e1" y3="8.868559083288e0" z3="-1.398752695290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784549896475e1" y3="6.814714647935e0" z3="-1.374669239179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864798674049e0" y3="2.517535972144e0" z3="-1.373504708679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.520701748048e0" y3="2.514401995419e0" z3="-1.361698753101e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417051609996e1" y3="2.518907399625e0" z3="-1.305072668618e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290281459058e0" y3="1.502978181582e0" z3="-1.344145110239e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.739112852222e0" y3="1.027033435682e0" z3="-1.581368960495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662402990072e1" y3="4.812173906558e-1" z3="-1.456950491022e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0109,-.044,.1133;-1.19,.6755,.0908;-1.1803,2.0974,-.153;.0109,2.8769,.0916;2.5184,-.0168,.1129;1.2592,.667,-.1052;1.2721,2.1975,-.0901;2.527,2.8501,.2484;4.9647,.0034,.17;3.7206,.694,.1562;3.7025,2.1144,.1977;4.9253,2.8496,-.0414;7.3861,-.0319,.0555;6.1955,.6646,.0916;6.2092,2.103,-.1723;7.4368,2.8469,.1052;9.8813,-.0223,.1591;8.6414,.6882,-.2354;8.6341,2.1365,.1842;9.8593,2.8495,.3679;12.299,-.0305,.2058;11.0694,.6883,.2481;11.0743,2.1411,.3319;12.2586,2.8686,.2328;14.716,.0039,.0412;13.5102,.6708,.1713;13.4726,2.1134,-.0578;14.757,2.87,-.097;17.2396,.016,-.2104;15.9353,.7593,-.1801;15.9957,2.1659,.158;17.1979,2.8425,.224;19.6908,.0183,.1173;18.4738,.754,.0933;18.4252,2.1156,.1746;19.6442,2.85,-.0734;.0213,4.243,.1853;-1.2164,4.9597,.1969;-1.2105,6.3859,.2605;.0111,7.0957,.2202;2.5056,4.2562,.3269;1.2708,4.9538,.2626;1.2441,6.3555,.2364;2.4566,7.105,.2625;4.9436,4.2741,.2305;3.7254,4.9739,.3405;3.7119,6.3998,.291;4.9152,7.0731,.1492;7.4052,4.2456,.1996;6.1544,4.9468,.2393;6.1531,6.377,.2068;7.3684,7.0625,.0792;9.8481,4.2671,.3777;8.6244,4.9649,.2924;8.5991,6.389,.185;9.8408,7.085,.1411;12.283,4.27,.254;11.0676,4.9881,.3235;11.0436,6.4071,.2507;12.2902,7.1203,.2609;14.7347,4.3031,.219;13.5199,4.9978,.2948;13.525,6.4059,.3426;14.7546,7.1016,.2965;17.2257,4.2733,.1905;15.97,4.9883,.2236;15.969,6.3884,.1851;17.1733,7.1332,-.1319;19.6798,4.2767,.147;18.4445,4.957,.1495;18.4887,6.3805,-.1418;19.7024,7.1067,.1735;-.0356,8.4922,.0968;-1.2242,9.226,.1786;-1.2102,10.6683,.1796;.0009,11.394,.088;2.4097,8.5006,.2902;1.194,9.2011,-.1217;1.2486,10.6873,-.129;2.4883,11.3866,.2083;4.8961,8.4845,-.2106;3.5998,9.2436,-.0753;3.664,10.6703,.2259;4.9062,11.3467,.2506;7.3937,8.4901,-.1725;6.1532,9.2331,-.244;6.137,10.6682,.046;7.3398,11.336,.182;9.8226,8.522,-.1087;8.5849,9.2376,.1211;8.5733,10.611,.1825;9.8236,11.3239,.2239;12.2987,8.4901,.1045;11.0981,9.26,-.1339;11.0653,10.6951,.0973;12.2738,11.3741,.0914;14.7922,8.5098,.2232;13.5645,9.158,-.0886;13.5286,10.6868,-.1457;14.7667,11.3953,.0873;17.2055,8.5558,.1821;15.9789,9.2538,.2232;15.9848,10.6868,.1359;17.223,11.3668,.1353;19.661,8.521,.2153;18.4208,9.234,.2325;18.4221,10.6646,.2536;19.6827,11.3645,.2423;.0131,12.7617,.0741;-1.1742,13.5123,.1976;-1.1879,14.9141,.1176;-.003,15.6324,-.2836;2.5044,12.7792,.2209;1.2757,13.4478,-.212;1.2797,14.9522,-.2259;2.4929,15.6256,.1984;4.9277,12.7686,.3365;3.7052,13.4828,.3088;3.6975,14.9125,.3098;4.9235,15.6166,.2699;7.3652,12.7465,.3006;6.1514,13.4747,.3154;6.1654,14.8897,.2769;7.3978,15.5487,.2124;9.8218,12.7158,.2724;8.5803,13.4402,.3215;8.5826,14.8329,.267;9.7999,15.4983,-.1932;12.2966,12.7586,.2171;11.0522,13.37,.2701;11.0646,14.7765,-.04;12.3044,15.5646,.1714;14.7373,12.7949,.1133;13.5405,13.4765,.2173;13.5138,14.9041,.2488;14.7742,15.6391,.2343;17.2645,12.8146,-.0642;16.0031,13.569,-.116;16.008,14.9758,.2925;17.244,15.6352,.2955;19.7087,12.7908,.2578;18.5028,13.5073,.2186;18.4852,14.9098,.2453;19.7038,15.6041,.2075;.017,17.0803,-.1985;-1.2359,17.7516,.1031;-1.2244,19.1591,.1334;.0171,19.842,.0948;2.4746,17.0302,.2187;1.2867,17.7775,.0471;1.2724,19.151,.0902;2.4998,19.8535,.1625;4.8966,17.012,.178;3.6915,17.7404,.2359;3.7078,19.1447,.1482;4.9335,19.8639,.1201;7.4164,16.976,-.1687;6.1639,17.7079,-.1695;6.1559,19.1749,-.0511;7.3871,19.8495,-.0372;9.84,16.991,-.0123;8.6591,17.7331,-.0038;8.6404,19.1255,.0033;9.8647,19.8314,.1097;12.3118,16.9992,-.1148;11.0365,17.711,.019;11.0775,19.1215,.0564;12.3116,19.8356,.0519;14.7927,17.0226,.1152;13.5578,17.7302,-.2248;13.5423,19.1797,-.0419;14.7496,19.8709,.0083;17.2415,17.0445,.268;16.0024,17.738,.1992;16.0048,19.1638,.0475;17.2135,19.8437,.0125;19.677,17.0303,.1703;18.4614,17.7469,.1991;18.4435,19.1534,.1283;19.6709,19.8649,.1367;-.0991,16.3542,-1.5035;6.8234,17.2594,-1.4645;12.959,17.3303,-1.494;1.3134,14.0787,-1.3634;10.4064,14.9343,-1.2615;16.6253,13.554,-1.3628;1.2805,9.9222,-1.4026;6.8552,8.8208,-1.4931;13.5686,9.8654,-1.3458;4.2386,8.9191,-1.397;10.4147,8.8686,-1.3988;17.8455,6.8147,-1.3747;-1.8648,2.5175,-1.3735;5.5207,2.5144,-1.3617;14.1705,2.5189,-1.3051;1.2903,1.503,-1.3441;8.7391,1.027,-1.5814;16.624,.4812,-1.457;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="57">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.092144491758e-2" y3="-4.395536627924e-2" z3="1.132766845950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189998913730e0" y3="6.755032201653e-1" z3="9.075739480343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.180281476493e0" y3="2.097439287474e0" z3="-1.530338854819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.086546812422e-2" y3="2.876932480843e0" z3="9.159947405581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518374776106e0" y3="-1.683530805558e-2" z3="1.129088310875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259203240693e0" y3="6.669574216711e-1" z3="-1.051977399945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272097286616e0" y3="2.197503213226e0" z3="-9.010461606836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.526951980034e0" y3="2.850146415077e0" z3="2.484324628273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964704331143e0" y3="3.351100427225e-3" z3="1.700450215187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720599076109e0" y3="6.940193466682e-1" z3="1.561709621309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702478412545e0" y3="2.114372310978e0" z3="1.976789977287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925310966870e0" y3="2.849642558220e0" z3="-4.136219854403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386096285238e0" y3="-3.194110218492e-2" z3="5.549832717074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195452339541e0" y3="6.645827648498e-1" z3="9.160688851462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209188692924e0" y3="2.103043113032e0" z3="-1.723436922984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.436837001410e0" y3="2.846939107909e0" z3="1.051626289438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881262104227e0" y3="-2.227960318003e-2" z3="1.591196373023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641363598791e0" y3="6.881684627166e-1" z3="-2.353691731638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634068024516e0" y3="2.136468080840e0" z3="1.841893229653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859278612230e0" y3="2.849521560559e0" z3="3.679103336795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229904468682e1" y3="-3.045872798476e-2" z3="2.058295280195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106940594810e1" y3="6.882533719389e-1" z3="2.480762638189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107427564038e1" y3="2.141127229975e0" z3="3.318762663602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225861370251e1" y3="2.868557057236e0" z3="2.328121910231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471598033012e1" y3="3.914722045304e-3" z3="4.117096328679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351024361689e1" y3="6.707715768926e-1" z3="1.712502864038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347257396499e1" y3="2.113381692949e0" z3="-5.780266490687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475700937844e1" y3="2.869964338920e0" z3="-9.702306564230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723964906464e1" y3="1.595628127196e-2" z3="-2.103877306323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593529862766e1" y3="7.592611168760e-1" z3="-1.801104098590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599569076864e1" y3="2.165853366929e0" z3="1.579972184148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719792472123e1" y3="2.842470930642e0" z3="2.239739878121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969078168018e1" y3="1.831165519647e-2" z3="1.173196254312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847383071647e1" y3="7.539835866891e-1" z3="9.326364893645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842523850461e1" y3="2.115574784031e0" z3="1.746391561071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964423821973e1" y3="2.850048227424e0" z3="-7.337675895846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.131850325577e-2" y3="4.242958200425e0" z3="1.853002873050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216448288099e0" y3="4.959738591395e0" z3="1.968548755744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210465723732e0" y3="6.385896334145e0" z3="2.604833732450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106644700633e-2" y3="7.095671150808e0" z3="2.202035022792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505639519668e0" y3="4.256151575036e0" z3="3.268982607501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270825018215e0" y3="4.953765184180e0" z3="2.626309460429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244076252218e0" y3="6.355462253455e0" z3="2.364405556705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456637931997e0" y3="7.104977391969e0" z3="2.624807446470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943626978302e0" y3="4.274067828046e0" z3="2.304735463862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725350038778e0" y3="4.973935943012e0" z3="3.404640324544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711873542267e0" y3="6.399803859969e0" z3="2.910091920416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915223429545e0" y3="7.073110421421e0" z3="1.491520567698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405235480551e0" y3="4.245617508854e0" z3="1.996116417447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154366161624e0" y3="4.946823597755e0" z3="2.392906629052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153069519315e0" y3="6.376963125511e0" z3="2.067562676247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368444590313e0" y3="7.062488287479e0" z3="7.922044273267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848142257812e0" y3="4.267057718529e0" z3="3.776738489910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624373864388e0" y3="4.964905800420e0" z3="2.923618586603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599080035614e0" y3="6.388983440307e0" z3="1.849708379221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840829299064e0" y3="7.084975824314e0" z3="1.410948467893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228295645184e1" y3="4.270017923321e0" z3="2.539758764087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106758033474e1" y3="4.988080223238e0" z3="3.235155553881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104364855269e1" y3="6.407077614148e0" z3="2.506647716297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229021369673e1" y3="7.120266317412e0" z3="2.608563613848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473467074719e1" y3="4.303079217165e0" z3="2.190198618440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351987029809e1" y3="4.997791015120e0" z3="2.947912346375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352503654364e1" y3="6.405857934745e0" z3="3.425730885254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475459762786e1" y3="7.101618581355e0" z3="2.964777511365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722571303949e1" y3="4.273278134658e0" z3="1.904799387797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596999328721e1" y3="4.988263696987e0" z3="2.235937420602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596900721689e1" y3="6.388376781334e0" z3="1.851402713211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717332574014e1" y3="7.133169241290e0" z3="-1.319188041819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967975052130e1" y3="4.276655228028e0" z3="1.470434506578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844454860029e1" y3="4.957002608698e0" z3="1.495429288494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848868148061e1" y3="6.380472022289e0" z3="-1.417758675956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970243115214e1" y3="7.106654185363e0" z3="1.735377638272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.557603594124e-2" y3="8.492245786608e0" z3="9.675441278185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224243439801e0" y3="9.225980735338e0" z3="1.785999859312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210249183247e0" y3="1.066825141291e1" z3="1.795818069404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.752760878276e-4" y3="1.139404024713e1" z3="8.799463330564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.409683873120e0" y3="8.500643006238e0" z3="2.902076778984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.194017823082e0" y3="9.201056267127e0" z3="-1.216897775195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248648768243e0" y3="1.068725748476e1" z3="-1.289793503794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488342165875e0" y3="1.138660616074e1" z3="2.083019709069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896101046585e0" y3="8.484463655981e0" z3="-2.106212014141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.599844444486e0" y3="9.243596431439e0" z3="-7.529927144345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.663986506532e0" y3="1.067030766855e1" z3="2.258659944855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906186647431e0" y3="1.134667135457e1" z3="2.506223029266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393745681628e0" y3="8.490117010886e0" z3="-1.725274431684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153195227444e0" y3="9.233061103714e0" z3="-2.439514195261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137027462434e0" y3="1.066818113406e1" z3="4.598515699255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.339770337840e0" y3="1.133600626669e1" z3="1.819674991020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822637195976e0" y3="8.521967214027e0" z3="-1.086973357160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584941660891e0" y3="9.237568722363e0" z3="1.210556728158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573329243500e0" y3="1.061097000879e1" z3="1.825206160023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823639960638e0" y3="1.132388126066e1" z3="2.238673209369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229874747680e1" y3="8.490093835998e0" z3="1.044899304072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109805479619e1" y3="9.259998883416e0" z3="-1.339294548552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106529627244e1" y3="1.069506022470e1" z3="9.725916800847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227384264726e1" y3="1.137407855250e1" z3="9.143172563235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479222756149e1" y3="8.509836886175e0" z3="2.232273219047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356452791602e1" y3="9.158036872743e0" z3="-8.864756886512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352856276809e1" y3="1.068684364518e1" z3="-1.456827034414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476665443431e1" y3="1.139534349173e1" z3="8.729376161589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720549933270e1" y3="8.555756843643e0" z3="1.821393738148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597885567443e1" y3="9.253759131772e0" z3="2.232192688348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598482580492e1" y3="1.068683957940e1" z3="1.358850330356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722304994385e1" y3="1.136680255964e1" z3="1.353191263287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966099405186e1" y3="8.521034423350e0" z3="2.152658854538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842078330676e1" y3="9.234038705263e0" z3="2.325267250905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842205716720e1" y3="1.066455633411e1" z3="2.535585045868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968273824061e1" y3="1.136445685100e1" z3="2.422767184416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.308745674382e-2" y3="1.276172171835e1" z3="7.412106523483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174222621654e0" y3="1.351231535863e1" z3="1.976005495990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187915824739e0" y3="1.491408509791e1" z3="1.176055637536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.952801702048e-3" y3="1.563244179916e1" z3="-2.835817094153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504392752578e0" y3="1.277922326885e1" z3="2.209022449908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275683197415e0" y3="1.344775519553e1" z3="-2.120408418086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279706882727e0" y3="1.495222098844e1" z3="-2.258739852509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492886359579e0" y3="1.562563512982e1" z3="1.983772106904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927715272954e0" y3="1.276859705951e1" z3="3.365354299005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705212881465e0" y3="1.348276605052e1" z3="3.088481004584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697504966286e0" y3="1.491252169127e1" z3="3.098075925777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923533229913e0" y3="1.561657819680e1" z3="2.698522455054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365174972111e0" y3="1.274646332532e1" z3="3.005963843831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151443863182e0" y3="1.347470010331e1" z3="3.153835535044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165378967814e0" y3="1.488970763037e1" z3="2.769192464419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397761767617e0" y3="1.554869513608e1" z3="2.123916377637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821765299963e0" y3="1.271580656770e1" z3="2.724385271651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.580269777721e0" y3="1.344019002737e1" z3="3.215280315239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582583003904e0" y3="1.483294724389e1" z3="2.669727803761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799917921583e0" y3="1.549828057915e1" z3="-1.932069353064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229660006969e1" y3="1.275856642487e1" z3="2.171406852463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105216991208e1" y3="1.337002146045e1" z3="2.701108915550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106461526680e1" y3="1.477650752743e1" z3="-4.000570058198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230435612051e1" y3="1.556463288779e1" z3="1.714231129594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473727612296e1" y3="1.279488047599e1" z3="1.133352137080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046523668e1" y3="1.347646990782e1" z3="2.172518751552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351378352015e1" y3="1.490408267322e1" z3="2.487629720851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477423984982e1" y3="1.563911564764e1" z3="2.342717265305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726453685146e1" y3="1.281459858934e1" z3="-6.419683533274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600310256755e1" y3="1.356901144987e1" z3="-1.159593015923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600795018019e1" y3="1.497577430960e1" z3="2.925436835834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724396029997e1" y3="1.563521641329e1" z3="2.954683959648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970874115342e1" y3="1.279075806084e1" z3="2.577642083498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.850279555971e1" y3="1.350726790047e1" z3="2.185885611373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848518794267e1" y3="1.490979472075e1" z3="2.452606788816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970379025405e1" y3="1.560414000593e1" z3="2.075091935843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.704389632033e-2" y3="1.708032437374e1" z3="-1.984767519639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235913660832e0" y3="1.775164140729e1" z3="1.031469118851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224410596026e0" y3="1.915911394130e1" z3="1.333693212503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712738414566e-2" y3="1.984195712536e1" z3="9.479041968476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474603328940e0" y3="1.703019434641e1" z3="2.187425016790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286748047120e0" y3="1.777745659290e1" z3="4.706874680939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272382122228e0" y3="1.915100145205e1" z3="9.017110258424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499757018607e0" y3="1.985348770269e1" z3="1.625306323180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896646993754e0" y3="1.701196814357e1" z3="1.780021245591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691471267435e0" y3="1.774042446808e1" z3="2.359352619966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707795219696e0" y3="1.914469823010e1" z3="1.482098159605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933537116311e0" y3="1.986385109222e1" z3="1.200898204538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416397973657e0" y3="1.697604789383e1" z3="-1.686876037733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163916942552e0" y3="1.770788460605e1" z3="-1.694922161602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155874482575e0" y3="1.917488889001e1" z3="-5.109027273956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387052366064e0" y3="1.984949551136e1" z3="-3.720003847878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840008752282e0" y3="1.699101498551e1" z3="-1.225619959578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659067125310e0" y3="1.773313604377e1" z3="-3.806388492782e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640432897759e0" y3="1.912551358129e1" z3="3.292976495974e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864723248735e0" y3="1.983142745238e1" z3="1.096610824525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231181063913e1" y3="1.699920887873e1" z3="-1.148250431484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103651147506e1" y3="1.771099808415e1" z3="1.896890971525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107748179281e1" y3="1.912152450518e1" z3="5.640547602298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231156029338e1" y3="1.983561619472e1" z3="5.188288615335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479268045399e1" y3="1.702262404850e1" z3="1.151583069283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355779069700e1" y3="1.773017234070e1" z3="-2.247812205311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354230445760e1" y3="1.917973887064e1" z3="-4.187875675581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474956399801e1" y3="1.987085497070e1" z3="8.274904062612e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724149790107e1" y3="1.704454311121e1" z3="2.680199351055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600244730250e1" y3="1.773795448828e1" z3="1.992088171247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600481231342e1" y3="1.916378487616e1" z3="4.746067638984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721353230315e1" y3="1.984369545282e1" z3="1.246329789066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967702466016e1" y3="1.703027832793e1" z3="1.703181247346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846142343136e1" y3="1.774691917298e1" z3="1.991395010896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844348234871e1" y3="1.915344950872e1" z3="1.282967458078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967086473637e1" y3="1.986486968925e1" z3="1.366729500023e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.912009856755e-2" y3="1.635416145125e1" z3="-1.503451521880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.823403751676e0" y3="1.725940858657e1" z3="-1.464459819294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295895250028e1" y3="1.733027677419e1" z3="-1.494028740743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.313420398670e0" y3="1.407867044806e1" z3="-1.363397738411e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.040644071127e1" y3="1.493425963182e1" z3="-1.261491991097e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662530907522e1" y3="1.355395187787e1" z3="-1.362815524235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.280485076703e0" y3="9.922220006422e0" z3="-1.402644787024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.855160061011e0" y3="8.820794510285e0" z3="-1.493107994105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356858474060e1" y3="9.865391122434e0" z3="-1.345844696495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.238611679979e0" y3="8.919118684695e0" z3="-1.397002901884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041466370398e1" y3="8.868559083288e0" z3="-1.398752695290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784549896475e1" y3="6.814714647935e0" z3="-1.374669239179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864798674049e0" y3="2.517535972144e0" z3="-1.373504708679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.520701748048e0" y3="2.514401995419e0" z3="-1.361698753101e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417051609996e1" y3="2.518907399625e0" z3="-1.305072668618e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290281459058e0" y3="1.502978181582e0" z3="-1.344145110239e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.739112852222e0" y3="1.027033435682e0" z3="-1.581368960495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662402990072e1" y3="4.812173906558e-1" z3="-1.456950491022e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0109,-.044,.1133;-1.19,.6755,.0908;-1.1803,2.0974,-.153;.0109,2.8769,.0916;2.5184,-.0168,.1129;1.2592,.667,-.1052;1.2721,2.1975,-.0901;2.527,2.8501,.2484;4.9647,.0034,.17;3.7206,.694,.1562;3.7025,2.1144,.1977;4.9253,2.8496,-.0414;7.3861,-.0319,.0555;6.1955,.6646,.0916;6.2092,2.103,-.1723;7.4368,2.8469,.1052;9.8813,-.0223,.1591;8.6414,.6882,-.2354;8.6341,2.1365,.1842;9.8593,2.8495,.3679;12.299,-.0305,.2058;11.0694,.6883,.2481;11.0743,2.1411,.3319;12.2586,2.8686,.2328;14.716,.0039,.0412;13.5102,.6708,.1713;13.4726,2.1134,-.0578;14.757,2.87,-.097;17.2396,.016,-.2104;15.9353,.7593,-.1801;15.9957,2.1659,.158;17.1979,2.8425,.224;19.6908,.0183,.1173;18.4738,.754,.0933;18.4252,2.1156,.1746;19.6442,2.85,-.0734;.0213,4.243,.1853;-1.2164,4.9597,.1969;-1.2105,6.3859,.2605;.0111,7.0957,.2202;2.5056,4.2562,.3269;1.2708,4.9538,.2626;1.2441,6.3555,.2364;2.4566,7.105,.2625;4.9436,4.2741,.2305;3.7254,4.9739,.3405;3.7119,6.3998,.291;4.9152,7.0731,.1492;7.4052,4.2456,.1996;6.1544,4.9468,.2393;6.1531,6.377,.2068;7.3684,7.0625,.0792;9.8481,4.2671,.3777;8.6244,4.9649,.2924;8.5991,6.389,.185;9.8408,7.085,.1411;12.283,4.27,.254;11.0676,4.9881,.3235;11.0436,6.4071,.2507;12.2902,7.1203,.2609;14.7347,4.3031,.219;13.5199,4.9978,.2948;13.525,6.4059,.3426;14.7546,7.1016,.2965;17.2257,4.2733,.1905;15.97,4.9883,.2236;15.969,6.3884,.1851;17.1733,7.1332,-.1319;19.6798,4.2767,.147;18.4445,4.957,.1495;18.4887,6.3805,-.1418;19.7024,7.1067,.1735;-.0356,8.4922,.0968;-1.2242,9.226,.1786;-1.2102,10.6683,.1796;.0009,11.394,.088;2.4097,8.5006,.2902;1.194,9.2011,-.1217;1.2486,10.6873,-.129;2.4883,11.3866,.2083;4.8961,8.4845,-.2106;3.5998,9.2436,-.0753;3.664,10.6703,.2259;4.9062,11.3467,.2506;7.3937,8.4901,-.1725;6.1532,9.2331,-.244;6.137,10.6682,.046;7.3398,11.336,.182;9.8226,8.522,-.1087;8.5849,9.2376,.1211;8.5733,10.611,.1825;9.8236,11.3239,.2239;12.2987,8.4901,.1045;11.0981,9.26,-.1339;11.0653,10.6951,.0973;12.2738,11.3741,.0914;14.7922,8.5098,.2232;13.5645,9.158,-.0886;13.5286,10.6868,-.1457;14.7667,11.3953,.0873;17.2055,8.5558,.1821;15.9789,9.2538,.2232;15.9848,10.6868,.1359;17.223,11.3668,.1353;19.661,8.521,.2153;18.4208,9.234,.2325;18.4221,10.6646,.2536;19.6827,11.3645,.2423;.0131,12.7617,.0741;-1.1742,13.5123,.1976;-1.1879,14.9141,.1176;-.003,15.6324,-.2836;2.5044,12.7792,.2209;1.2757,13.4478,-.212;1.2797,14.9522,-.2259;2.4929,15.6256,.1984;4.9277,12.7686,.3365;3.7052,13.4828,.3088;3.6975,14.9125,.3098;4.9235,15.6166,.2699;7.3652,12.7465,.3006;6.1514,13.4747,.3154;6.1654,14.8897,.2769;7.3978,15.5487,.2124;9.8218,12.7158,.2724;8.5803,13.4402,.3215;8.5826,14.8329,.267;9.7999,15.4983,-.1932;12.2966,12.7586,.2171;11.0522,13.37,.2701;11.0646,14.7765,-.04;12.3044,15.5646,.1714;14.7373,12.7949,.1133;13.5405,13.4765,.2173;13.5138,14.9041,.2488;14.7742,15.6391,.2343;17.2645,12.8146,-.0642;16.0031,13.569,-.116;16.008,14.9758,.2925;17.244,15.6352,.2955;19.7087,12.7908,.2578;18.5028,13.5073,.2186;18.4852,14.9098,.2453;19.7038,15.6041,.2075;.017,17.0803,-.1985;-1.2359,17.7516,.1031;-1.2244,19.1591,.1334;.0171,19.842,.0948;2.4746,17.0302,.2187;1.2867,17.7775,.0471;1.2724,19.151,.0902;2.4998,19.8535,.1625;4.8966,17.012,.178;3.6915,17.7404,.2359;3.7078,19.1447,.1482;4.9335,19.8639,.1201;7.4164,16.976,-.1687;6.1639,17.7079,-.1695;6.1559,19.1749,-.0511;7.3871,19.8495,-.0372;9.84,16.991,-.0123;8.6591,17.7331,-.0038;8.6404,19.1255,.0033;9.8647,19.8314,.1097;12.3118,16.9992,-.1148;11.0365,17.711,.019;11.0775,19.1215,.0564;12.3116,19.8356,.0519;14.7927,17.0226,.1152;13.5578,17.7302,-.2248;13.5423,19.1797,-.0419;14.7496,19.8709,.0083;17.2415,17.0445,.268;16.0024,17.738,.1992;16.0048,19.1638,.0475;17.2135,19.8437,.0125;19.677,17.0303,.1703;18.4614,17.7469,.1991;18.4435,19.1534,.1283;19.6709,19.8649,.1367;-.0991,16.3542,-1.5035;6.8234,17.2594,-1.4645;12.959,17.3303,-1.494;1.3134,14.0787,-1.3634;10.4064,14.9343,-1.2615;16.6253,13.554,-1.3628;1.2805,9.9222,-1.4026;6.8552,8.8208,-1.4931;13.5686,9.8654,-1.3458;4.2386,8.9191,-1.397;10.4147,8.8686,-1.3988;17.8455,6.8147,-1.3747;-1.8648,2.5175,-1.3735;5.5207,2.5144,-1.3617;14.1705,2.5189,-1.3051;1.2903,1.503,-1.3441;8.7391,1.027,-1.5814;16.624,.4812,-1.457;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35907.1341556</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35813.3500649</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1464224</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39618.3367416</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35416.1967145</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1017835</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.7952966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.0914078</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2377199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9000076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7707769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2594396</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.8052673</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.9788437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2776025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.7416795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.0963073</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1934985</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.7825265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.4105407</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2652670</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2013773</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.6369506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2786329</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.9438500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.2444877</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2589372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.4090198</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2146695</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2402614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.0017778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.2605356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2069745</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.9886211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.9861816</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2174288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3443666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8468069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2063720</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3709294</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6268367</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2178048</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4785500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7230890</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2125916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4662637</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6061692</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2141210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4830975</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6168119</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2148120</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4893790</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6159952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2146846</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4915333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5794229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2146495</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4919063</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5332523</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2148185</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4904400</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5139402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2148611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4890722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5023332</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2148113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4878449</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4961104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2148169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4876267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4949132</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2148070</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.488583</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.668717202181e-2 5.128966496417e-1 -3.647507707472e-1 -5.132601794700e-3 -4.110143540114e-1 2.245669715420e-2 8.274589421174e-2 7.922649370291e-1 -3.917674510812e-1 6.751012489756e-1 -4.987837865203e-2 2.187918862784e-1 -2.543161061962e-3 2.625952067499e-1 2.016731960149e-1 3.636490176425e-1 1.207700874081e0 -6.675301179960e-1 1.643048267313e-1 -9.953296564324e-1 4.796414526598e-1 -2.976686417019e-1 -2.066749514662e-1 6.300603918149e-3 -4.424645806603e-1 -3.371008898237e-1 -2.277383624118e-1 -1.366472987652e-1 4.313853388907e-1 -2.925147321648e-2 -2.243794630399e-1 8.763662232803e-2 -2.350589316768e-1 -6.154898487050e-2 6.569537774428e-2 -2.287843513800e-1 3.539682487011e-2 2.962630617328e-1 -2.710891209038e-1 -1.294986348403e-1 2.573484497838e-1 -1.354372386011e-1 4.516917501658e-1 2.661975178817e-1 1.497460925564e-1 -7.290709892580e-2 -1.672471522253e-1 4.133236471942e-2 1.234005685337e-2 6.674248128377e-2 
-1.604241240468e-1 3.899818970273e-1 9.492412510480e-1 2.098016602056e-1 2.526432344205e-1 -8.630535977187e-2 -1.729149440898e-1 -5.016652314544e-1 -2.969155600785e-1 -1.222697627984e-1 -3.566147050969e-1 1.494374622905e-1 9.267185662099e-2 -4.000602068860e-2 8.518629758887e-2 1.750049935710e-1 -2.712019029048e-1 -3.895658886467e-1 -1.229608006381e-1 4.144777759515e-1 -4.742399660668e-1 -1.942913233850e-1 -3.892271078336e-2 1.459638123221e-1 -3.020139594639e-2 1.188419204048e-1 3.048399963683e-1 -3.226725780913e-1 3.373015765501e-1 3.137857401736e-1 -1.613553278175e-2 5.925413027232e-1 1.115657221476e0 1.879757183081e0 1.080219034160e-1 1.692002020803e-1 -1.699719091176e-1 9.084299134920e-1 -5.936006423392e-2 -3.820915602271e-1 2.164791200377e-1 8.651106940730e-2 -8.921528276988e-2 -2.979478922637e-1 -3.351382834466e-1 1.098163066621e-1 3.351328803594e-3 -3.546325930353e-1 3.483938356872e-2 -5.515398164783e-1 -8.477495263904e-1 -8.864018023242e-2 -2.466521864269e-2 3.294486824828e-1 -8.875661688155e-2 
4.783201882160e-2 2.647603190904e-2 -3.145267695809e-1 -1.454850465070e-1 3.810709545836e-2 1.906076781586e-1 -3.220250405884e-1 1.639626063364e-1 1.575423212402e-2 -9.572470897976e-2 1.469675121961e-1 -9.500267397099e-2 -9.098906807623e-2 -3.794274487409e-1 8.113265754911e-2 1.438370992972e-1 3.323968977192e-1 -4.657657665079e-2 -2.892787359528e-1 4.481451475448e-1 -1.278299363232e-2 -1.512890903592e-1 3.293430237735e-1 2.223187541472e-1 1.777189724079e-1 4.810236152947e-1 4.554303045561e-1 -4.306126574198e-1 -1.538559937310e-2 1.720447554664e-1 -2.444016592384e-2 1.019864916584e-1 9.805792458605e-2 2.043144892771e-2 -2.886715120067e-1 -2.340882902463e-2 2.285782609863e-1 -8.126332423870e-2 -2.537628819044e-1 -1.358192967115e-1 2.861943649485e-2 2.113223276498e-1 7.403082529163e-1 5.660247810254e-1 -1.118349049462e-1 -3.056729015402e-2 -9.095703675816e-2 -1.392867380112e-1 2.740535596230e-1 -4.010821857360e-1 4.139140502806e-1 1.031394510753e-1 -7.558671864584e-2 -2.382933456782e-1 -4.384082584465e-1 
3.675219632133e-1 8.651779322412e-3 3.477985842899e-1 -5.968135401213e-1 1.639222949883e-1 -4.763731633374e-1 -1.269287837108e-1 1.811102112641e-1 -2.671050342126e-1 4.240297758721e-1 4.019032664196e-1 -1.260448925182e-1 -3.916345487185e-1 1.739915969382e-1 1.725710239868e-1 -2.093765900707e-1 1.189697826732e-1 -1.961841993903e-1 2.846047689966e-1 1.241621377460e-1 3.224751989388e-1 1.090735774363e-1 7.928765266407e-2 3.597565264367e-1 -3.161121082710e-1 -3.481373303607e-1 -1.409959928496e-1 -7.953793254074e-2 -9.016763076909e-2 6.784036784710e-1 -3.378799550603e-1 3.672653869600e-1 -2.310734080502e-1 4.330779002592e-1 4.076828225680e-2 3.569571728446e-1 -1.623603549227e-1 -2.281280500373e-1 -4.611191882111e-1 7.334312220553e-2 9.622950993958e-2 2.413844803396e-1 1.763022713415e-1 2.429786749574e-1 1.063665412799e-1 3.717062191022e-1 4.140374215311e-1 -3.599749122798e-1 -2.907964036170e-1 -3.240810984942e-1 -3.935625337330e-1 3.228858646638e-1 1.841110150358e-1 -2.362115037956e-1 5.032935456220e-1 
-2.568207014162e-2 -2.634911052810e-1 -8.033165503394e-2 4.030427425154e-1 -1.561920834668e-1 1.480230223459e-1 -6.272416788188e-2 -5.517515651459e-1 -5.095583652618e-1 5.320466593039e-2 -3.066162946002e-1 -3.354967085295e-1 -1.758324367140e-2 3.056865033301e-1 -6.159803870879e-1 -1.803826492997e0 7.980298599752e-1 1.538235926459e-1 4.776045679311e-1 -3.776905951162e-1 -4.833316419743e-1 -4.557272308595e-1 -1.803306048115e-1 -7.494963247493e-2 -3.750322621073e-4 -2.957415527573e-1 6.426152123340e-1 2.733156457206e-1 1.653147962287e0 -1.746577333391e-1 5.888975985659e-2 7.847695834244e-1 -1.360404752389e-1 -2.426865162422e-1 5.401595900843e-2 2.613422894497e-1 -1.116228244819e-1 3.398842037840e-1 -3.183277251383e-1 1.554166647519e-1 -1.868990250829e-1 4.770742512025e-1 -3.017113920647e-1 -3.518404922064e-1 -5.027502852787e-1 3.705829912140e-1 1.162345855172e-1 3.792716877775e-2 4.418162757894e-5 -2.391934173400e-1 -4.880239941143e-1 -1.504028613051e-1 4.726549675445e-1 4.172700907097e-1 -1.509212558015e-2 
5.574326013601e-1 -4.144500551075e-1 -4.141563113974e-3 -2.198312106723e-1 -1.820234430658e-1 -3.147902852087e-2 4.650269029907e-1 -2.759451564143e-1 2.769538964705e-1 -8.840792305558e-2 -2.656418785718e-1 -8.350898129503e-1 1.293040610872e-1 -8.341773962781e-1 -2.926947459241e-2 1.670895126801e-1 -3.444944921644e-1 2.564054077302e-1 2.371891698721e-1 5.778635614000e-2 2.735984239556e-2 -7.988450104996e-1 4.630276453931e-1 -3.429779662666e-2 1.170709079266e-1 -3.804424117922e-1 -4.160137417129e-1 5.443314389122e-1 -6.907940397565e-2 -1.767558270930e-1 5.634661351719e-2 1.147865424642e-1 3.869077425066e-2 1.441248768577e-1 -1.164916365134e-1 -1.779952206177e-1 -2.667295179266e-1 -1.542226686530e-1 -7.621070374537e-3 -1.322784635929e-1 4.256881139495e-1 -6.166963813720e-1 1.902359157947e-1 -3.646401019273e-1 -1.229253927130e-1 -2.437937487873e-2 1.102958893127e-1 6.187413957611e-2 6.516573238241e-1 8.623606198973e-2 -1.325873086174e-1 -3.187428287165e-2 8.213925626103e-2 1.902483066369e-2 8.285576382015e-2 
3.259076246034e-1 3.033446557925e-1 -4.252402044403e-1 -3.252283077986e-1 7.278686111091e-2 -8.892631595900e-1 -4.610540285263e-1 5.666018432576e-2 1.363553138250e-1 -4.433879194316e-1 5.573275423783e-1 -1.955787479396e-1 -1.582105487397e-1 -1.173840222936e-1 -4.424003323480e-1 -1.506870859628e0 4.224625868661e0 2.283210865780e-1 -1.032732745796e0 7.131861539370e-1 -3.402684615631e-2 3.054435017129e-2 -6.118068963589e-1 -4.523762335359e-1 -3.145065838541e-1 3.979582972260e-2 2.539821317083e-2 1.362385237338e-2 1.351668904631e-1 -2.169197031346e-1 2.201808760447e-2 -2.202658986173e-1 1.374564061229e-1 7.631524246421e-2 1.590767125440e-1 -4.127582688980e-1 2.487000652492e-1 2.422781276521e-1 1.499628404507e-1 3.127362166550e-3 1.933917123450e-1 -3.458924572553e-1 -5.783691201275e-2 1.815994886812e-1 -4.177401942308e-1 5.846678193562e-1 -1.056992917151e-1 -1.798424180166e-2 2.467021257699e-1 2.147863324605e-1 5.380147098483e-1 -1.641679656323e-1 3.020662737040e-2 -5.630813639319e-2 1.830644571779e-1 
-5.276009085649e-1 -1.629510560531e0 2.393902957962e0 2.994551762793e0 2.218075121801e-1 -3.349325233404e-1 6.523214541349e-1 8.812850701612e-2 8.598857010579e-1 4.515375429798e-1 1.975947843639e0 5.880096547057e-1 1.695854661989e0 3.492913312618e-1 -1.988831145492e-1 -5.977397019457e-1 8.428763606843e-1 3.823461835252e-1 -2.429463100766e-1 -5.905286360599e-1 3.549320337580e-1 -2.358237204802e-2 1.784575014674e-1 2.503226113235e-1 -2.858927914156e-1 -7.389568683809e-2 -2.006389769079e-1 4.499228791690e-1 3.802274815598e-2 1.969858830376e-1 -4.196572657838e-1 -1.211220283423e0 4.160836086225e-1 1.649816406991e0 -1.577261459911e-1 -3.230759933297e-1 3.525341834022e-1 -3.630033140617e-1 4.945512138319e-2 -3.329377530270e-2 -2.310878290928e-1 4.094666395469e-2 1.152046238226e-1 -2.418325993269e-1 2.494066239203e-1 -3.530769347339e-3 -3.250995312314e-1 -3.950833454822e-1 3.164598097872e-1 2.761986527459e-1 1.098136713526e-1 -1.455261202187e-1 -5.556910626485e-2 7.694280273417e-1 -1.130160921738e-1 
-7.162365002179e-2 1.349793698344e-1 -2.807244416795e-2 1.727247253818e-1 -4.621268250542e-1 8.974587675493e-2 8.941141659247e-2 8.961831350731e-2 2.936437827181e-1 -9.271571575311e-2 1.345035622353e-1 -1.342805096117e-1 -7.149930272821e-1 -9.146400127635e-1 -8.711727890508e-2 -4.191270813718e-1 -9.324480596147e-2 1.226898253533e-1 1.786883363120e-1 4.869371313512e-2 8.297622523425e-3 1.036517198381e0 2.320092992319e-1 -3.864891611968e-1 9.735779145557e-1 -6.453090933989e-1 -8.910896876993e-2 8.104784272536e-2 5.212758449967e-1 4.116544798834e-1 8.406512950752e-1 -5.067240430114e-1 -2.298160114386e-1 1.013355654217e0 -4.251563727778e-1 -1.628973302458e-1 -1.744437537180e0 8.433149059901e-1 -6.818237674519e-1 2.941839144318e-1 -5.205330452613e-1 5.604513202204e-1 -2.736799744653e-1 -9.014743874843e-1 5.368743346615e-1 5.689935365476e-1 1.183567923192e-1 -9.671167869850e-2 -3.945384439874e-1 -5.332134513088e-1 9.775730113594e-2 -1.317625115119e-1 1.918057001763e-1 6.564868535753e-2 -7.495538715529e-2 
2.292192778452e-1 -2.194589738046e-1 -1.557777067010e0 -8.040542250403e-1 -1.231293079009e0 7.793516933273e-1 -2.789564645107e-1 -1.529014794898e-1 -1.861525613327e-1 -5.192381812465e-1 2.549869635588e-1 -7.836304076653e-2 1.314214075240e-1 3.289349900328e-1 1.718186636697e-1 6.280150806982e-1 2.274763440496e-1 9.127611964837e-1 5.615155539212e-1 -2.899516993396e-1 1.181407544493e-2 -3.218201009684e-1 3.383208289135e-1 2.123614897261e-1 -1.530943334250e-1 3.958202969083e-3 -5.018043817073e-1 -8.990266726834e-2 1.009963907198e-1 4.259079582335e-2 2.036250113344e-1 -3.323777141958e-1 -7.517494884990e-2 -3.097409948226e-1 2.210519530193e-2 -7.218510426389e-2 -1.127456073273e-2 2.187550975320e-2 7.835920100529e-1 5.480529343358e-1 6.123531030989e-2 -1.577456806025e-1 1.361686853796e-1 2.443039685259e-1 1.719398609838e-1 8.606446074643e-2 5.556576297177e-2 -2.397489114590e-1 5.065565291951e-1 5.413774612067e-4 5.136799757383e-2 7.909436917205e-1 -4.518792837444e-1 -9.587043651585e-1 -1.440482305963e-1 
6.132004300482e-1 -3.050613020425e-1 -5.157826554645e-1 9.758189399721e-1 1.238943423137e0 2.010352807706e0 -5.027988957189e0 5.640454235703e-1 1.308336830019e-1 -4.541010150556e0 7.734374885252e-1 -2.612758091225e0 -7.860641912609e-1 3.039699497122e-1 8.616734305560e-2 4.772532699868e-1 -3.603323058228e-1 5.790102822950e-1 1.956146005983e-1 -1.300689080541e-2 4.783551234355e-1 -4.274637190016e-1 -1.772149498893e0 -5.297880678106e-1 -1.838531610226e-1 3.602873183539e-1 1.328434870336e-1 1.045178293613e-1 -7.743859425237e-2 -4.555005124470e-1 1.059264769052e-2 -6.167768710607e-2 -2.294529908005e-1 5.114750082590e-2 -2.676562775469e-1 -7.723834941431e-3 5.251337975009e-2 -1.252113955810e0 -5.454194655880e-1 -1.543722372949e0 -6.780057792274e-2 -7.699849036742e-1 -1.431592895696e-1 -2.045144723093e-1 3.581833635155e-1 1.291141631971e-1 -2.098997276628e-1 -4.022985145156e-1 3.955723617475e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-3.084791721006e-2 -1.848932253418e-1 2.142732837284e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.027988957189e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.848837670086e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.027988957189e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018875863911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822296449784e-1 5.142554291822e-1 4.603529310401e-1 7.631732181187e-1 4.513671922614e-1 5.110341427009e-1 1.804266745595e-1 4.896202635203e-1 5.079261733453e-2 3.544660401326e-2 3.927113296457e-3 3.105896348391e-2 4.519106942180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017157816227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861277048440e-1 5.125294749954e-1 4.578373448299e-1 7.589611151873e-1 4.493621283036e-1 4.855386791149e-1 1.866741269624e-1 5.167455770372e-1 4.606761288802e-2 2.731037064488e-2 4.704364014420e-3 3.570579501563e-2 4.959352238896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980984615245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.778962276855e-1 5.941855889951e-1 3.731730367399e-1 5.832905363197e-1 3.833988314325e-1 5.621293054484e-1 2.984267912608e-1 5.200439784872e-1 5.192954458579e-2 6.348893248190e-2 5.914976265738e-2 5.883901441384e-2 5.503306473662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032075670952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054571915992e-1 5.056089280927e-1 4.586878728404e-1 7.632490185790e-1 4.772309193799e-1 5.119127537984e-1 1.802642536897e-1 4.695565759121e-1 4.990100063637e-2 3.177729284166e-2 7.943408255721e-3 2.481804190532e-2 4.566841342164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007651829275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888577256316e-1 5.126742628575e-1 4.531559133261e-1 7.519942001618e-1 4.437429625262e-1 5.120729565090e-1 1.837219273629e-1 4.980734159677e-1 4.841581731982e-2 3.381298016329e-2 4.496189298693e-3 2.975721815975e-2 4.687625999114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970057185933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.097392112040e-1 5.782943535796e-1 3.958650176608e-1 6.051669404303e-1 3.970676858456e-1 4.880080852746e-1 2.717217559744e-1 5.571331888193e-1 5.409519274384e-2 5.371116552243e-2 5.286106852922e-2 5.683273182092e-2 4.956078852758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993392252969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988864583408e-1 5.834636247759e-1 3.967553508249e-1 5.924617640711e-1 3.789437177582e-1 4.927894577878e-1 2.897971776059e-1 5.664870174278e-1 5.361666481630e-2 5.343543273368e-2 6.767331263253e-2 6.848476514426e-2 5.059750904975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019223046955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866850408612e-1 5.131894164470e-1 4.616568382038e-1 7.646528618909e-1 4.597231941874e-1 5.000914484939e-1 1.856752862616e-1 4.854046273747e-1 4.776251239761e-2 3.225520004826e-2 5.430022446947e-3 2.912274403589e-2 4.757385430608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993289814232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709835893512e-1 5.220301295092e-1 4.527970505612e-1 7.526603764967e-1 4.263274941185e-1 5.032359624262e-1 1.804757928411e-1 5.190820790029e-1 4.817399999687e-2 3.278026778432e-2 2.293106980515e-3 3.521663883944e-2 4.723332632328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994154934192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718121899178e-1 5.224748822039e-1 4.417562993451e-1 7.464225560240e-1 4.454577446154e-1 5.050442598128e-1 1.832040583020e-1 5.103650551035e-1 4.656906750586e-2 3.377691656908e-2 3.021119179514e-3 3.549644741080e-2 4.875433820268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003304869131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882205540629e-1 5.158207914021e-1 4.351873443655e-1 7.404303830274e-1 4.757074991536e-1 5.155689637136e-1 1.825104544114e-1 4.835147333557e-1 4.698169619176e-2 3.535540961155e-2 6.002762065445e-3 2.911308457905e-2 4.889119319112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970371107269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925839954720e-1 5.872430228993e-1 3.880541210444e-1 5.746948432280e-1 3.948919917865e-1 5.515844696467e-1 2.840844648990e-1 5.260089703539e-1 4.892274576454e-2 5.715700278144e-2 6.290901277246e-2 5.022979119467e-2 5.200667542561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014670848477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923488052902e-1 5.220556133843e-1 4.562039668201e-1 7.329647805422e-1 4.677961362537e-1 5.116553421827e-1 1.720673177443e-1 4.966845836529e-1 4.763465796988e-2 3.371510118732e-2 5.989259499400e-3 2.766562902364e-2 4.788965492653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018819944488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881102337411e-1 5.113257215523e-1 4.611716617593e-1 7.554035700624e-1 4.507853301909e-1 4.800705449168e-1 1.913587452571e-1 5.178755462667e-1 4.527474797936e-2 2.527697293298e-2 4.927418528991e-3 3.614389768298e-2 5.109555361692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985808983349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858461085632e-1 5.912609080538e-1 3.841820234199e-1 5.840402888160e-1 3.774221368253e-1 5.507593583667e-1 3.001438944556e-1 5.204799145468e-1 5.204627735869e-2 6.404661165519e-2 5.909036968758e-2 6.054047024587e-2 5.595062135411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025209071859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062896682519e-1 5.017385860179e-1 4.381951959549e-1 7.500999585092e-1 4.744926141285e-1 5.117300330101e-1 1.939678418307e-1 4.837710139721e-1 4.856107138673e-2 3.467270917942e-2 6.510185720222e-3 2.613184301567e-2 4.904835088142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006156294271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015143648442e-1 5.192893477330e-1 4.566533703340e-1 7.316938733050e-1 4.863100198636e-1 5.018434634365e-1 1.680827123284e-1 4.810749536018e-1 4.508174498211e-2 3.224931773876e-2 8.197489721457e-3 2.634206706832e-2 4.782356931366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998441385381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.475457590109e-1 6.117558179158e-1 3.823499906415e-1 5.559966672185e-1 3.647767039285e-1 5.073571206932e-1 3.426445636189e-1 5.439639961521e-1 4.995530403928e-2 7.920610147848e-2 8.195709747667e-2 8.595418229098e-2 4.497808091644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969913292984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989117703484e-1 5.377868053927e-1 5.008138240487e-1 6.556601974975e-1 4.487620109172e-1 4.693246087492e-1 1.784419391144e-1 5.111466659104e-1 4.733469447845e-2 2.350930279169e-2 1.660078506227e-2 3.748952108724e-2 4.413116758641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999748330365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814347086564e-1 5.153527291772e-1 4.451040557124e-1 7.599743808067e-1 4.483921036311e-1 5.048016773747e-1 1.830549487844e-1 4.985222922529e-1 4.862932430334e-2 3.252651282449e-2 3.680354684583e-3 3.059036135252e-2 4.768488080436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990791267587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743212195578e-1 5.214313897201e-1 4.430525723322e-1 7.469465187653e-1 4.385066496182e-1 5.115563874422e-1 1.780127661233e-1 5.106507282917e-1 4.821090903760e-2 3.240582102682e-2 2.128059137420e-3 3.655535439807e-2 4.701289213618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003412330742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864222073188e-1 5.123682549076e-1 4.429083716151e-1 7.648803071327e-1 4.535437666980e-1 4.930425615865e-1 1.824520825250e-1 5.043001221856e-1 4.474503275072e-2 3.097552205847e-2 3.011678415073e-3 3.457310725045e-2 5.018931629793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986448362387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776393475124e-1 5.219616387796e-1 4.422820243010e-1 7.330028380542e-1 4.511268976225e-1 5.047641006582e-1 1.801101729171e-1 5.088073871002e-1 4.564623591704e-2 3.484551413168e-2 2.450745144312e-3 3.507368505216e-2 4.873777519635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014687411428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893701947426e-1 5.101143395322e-1 4.331932261725e-1 7.599315582838e-1 4.735418979358e-1 5.178346288003e-1 1.860049809503e-1 4.822478934090e-1 4.777869828678e-2 3.381734507570e-2 5.348854103818e-3 2.757936819653e-2 4.792442593892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015357627436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917691290439e-1 5.098256141603e-1 4.434254441542e-1 7.502294594061e-1 4.595176777586e-1 5.106755731210e-1 1.891857899620e-1 4.952997551531e-1 4.839837724345e-2 3.538464252673e-2 5.432382518823e-3 2.862958377220e-2 4.758419861537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026413499919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872217862015e-1 5.110078049084e-1 4.697430547072e-1 7.754335223788e-1 4.521573125048e-1 4.711859981377e-1 1.808450854609e-1 5.152847126281e-1 4.580930782976e-2 2.682750885373e-2 4.490249628229e-3 3.620163051105e-2 5.020552616916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973391638174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.110975107741e-1 5.758745304851e-1 3.946690876378e-1 5.893432572797e-1 4.113345556875e-1 5.433000505550e-1 2.776891525019e-1 5.036385360694e-1 4.970428707173e-2 5.650269513058e-2 5.586006078626e-2 5.252943770061e-2 5.184847649410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026753542890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917394721261e-1 5.834444792635e-1 3.831182345335e-1 5.940177685981e-1 3.857946424398e-1 5.461298020671e-1 3.036254311448e-1 5.291053758971e-1 5.134904607281e-2 6.829412268146e-2 6.946709013166e-2 6.386539627679e-2 5.680268165672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972454135169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965187609154e-1 5.830704517109e-1 3.848403316736e-1 5.927095911149e-1 3.975860570275e-1 5.414530613877e-1 2.848937773113e-1 5.144065434256e-1 4.920562963083e-2 6.140438379042e-2 6.012215553083e-2 5.225199334324e-2 5.399139830647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972273814470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897283746389e-1 5.893308995501e-1 3.926191663220e-1 5.668220563661e-1 3.840515893776e-1 5.458816829893e-1 2.978928560480e-1 5.237110859997e-1 5.233640256741e-2 5.822575516776e-2 6.277012148769e-2 5.760284146137e-2 5.130098249442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037787000235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063034607622e-1 5.088599653230e-1 4.880324951998e-1 7.731617925680e-1 4.854239812117e-1 4.631585099543e-1 1.671608588727e-1 4.874772198922e-1 4.628821437902e-2 2.658626376294e-2 9.183800627510e-3 2.760964527315e-2 4.854079240792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996849909479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745820888040e-1 5.185187123471e-1 4.426233076059e-1 7.487155144948e-1 4.458982058224e-1 5.021228997576e-1 1.882853732368e-1 5.066445212203e-1 4.719388971797e-2 3.473842508612e-2 2.153569741588e-3 3.729283802149e-2 4.808056362321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995275098297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761999257833e-1 5.197419774243e-1 4.454067398720e-1 7.508586006730e-1 4.346611020574e-1 5.059533743111e-1 1.791532400561e-1 5.155665117036e-1 4.764808072849e-2 3.434640567243e-2 2.235601341831e-3 3.570043828002e-2 4.780310039387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012606355553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896597054854e-1 5.128561328993e-1 4.469158478986e-1 7.418977224540e-1 4.739056490906e-1 5.146141900373e-1 1.925547586475e-1 4.754244575261e-1 5.015186432066e-2 3.498670188327e-2 6.356904036751e-3 2.832175182132e-2 4.496066945254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013997658969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830349839916e-1 5.146631460229e-1 4.481582483574e-1 7.537678452088e-1 4.626916682308e-1 5.155017230397e-1 1.900867806885e-1 4.816760418661e-1 5.035215237541e-2 3.447040606674e-2 5.803138895159e-3 2.822885856937e-2 4.556266565692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970421367891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849286936405e-1 5.931352931501e-1 3.686239649120e-1 5.795044146195e-1 3.872113693266e-1 5.611510324165e-1 2.858372854662e-1 5.306404537203e-1 5.044739209721e-2 5.971927917943e-2 6.483142453190e-2 5.230931889535e-2 5.208144593499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999392654625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742294817292e-1 5.185507390668e-1 4.516713550627e-1 7.527626258873e-1 4.380657352286e-1 5.091856240346e-1 1.856457160353e-1 5.022268155243e-1 4.966797425393e-2 3.710496236737e-2 2.424978605378e-3 3.256607507904e-2 4.529057174989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000502432925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793476761513e-1 5.161605505992e-1 4.451768777833e-1 7.644487640312e-1 4.474173450279e-1 5.002503462266e-1 1.766401834471e-1 5.068668137898e-1 4.664022105278e-2 3.294150804245e-2 2.497197445727e-3 3.457859349205e-2 4.753635583602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999437191145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756822522454e-1 5.205275397107e-1 4.406606601859e-1 7.543877382149e-1 4.497260904099e-1 5.096087846133e-1 1.749179418288e-1 5.071637159608e-1 4.708686280587e-2 3.539174188453e-2 1.654184293653e-3 3.420959541402e-2 4.842008357685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996870771299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835648746649e-1 5.153134365816e-1 4.464717312184e-1 7.632169526291e-1 4.424821581589e-1 5.059554823284e-1 1.732080166663e-1 5.031716391555e-1 4.792777414361e-2 3.516056293396e-2 2.141984755289e-3 3.183875788717e-2 4.641740017534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996707884324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755144963885e-1 5.208585966047e-1 4.451571387140e-1 7.516436301777e-1 4.444275453472e-1 5.085570339174e-1 1.733397547902e-1 5.090229936439e-1 4.770126191192e-2 3.719275792735e-2 1.744464788643e-3 3.386718744985e-2 4.768102266236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996327938172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819414252420e-1 5.170654716897e-1 4.501844070061e-1 7.612918544743e-1 4.429580834199e-1 5.063332995183e-1 1.688117079904e-1 5.038661968315e-1 4.774117107608e-2 3.455020334657e-2 2.044933869494e-3 3.311160067960e-2 4.642758302767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992937458816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833753077306e-1 5.169362962222e-1 4.343814942943e-1 7.576670787698e-1 4.521350025888e-1 5.181239085041e-1 1.683704785673e-1 4.978369240588e-1 4.912959881836e-2 3.585313075938e-2 1.722259080250e-3 3.152785473801e-2 4.587812468386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980003867036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801104721054e-1 5.219949916490e-1 4.425974316826e-1 7.209820311356e-1 4.419092634239e-1 5.157880249261e-1 1.866155828176e-1 5.032385888362e-1 5.001305397062e-2 3.679492127095e-2 2.233415917237e-3 3.210316812610e-2 4.562292117429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008791054047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888251729426e-1 5.123587800586e-1 4.639999945636e-1 7.446963994974e-1 4.385934841437e-1 4.825014595595e-1 1.882320865919e-1 5.257177398563e-1 4.652465544075e-2 2.672309438707e-2 5.692611944814e-3 3.594266476812e-2 4.898291029301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997499740457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797484845406e-1 5.165829855959e-1 4.424035178588e-1 7.657642109960e-1 4.477892033965e-1 5.036307933270e-1 1.742323648393e-1 5.034044809086e-1 4.712217608219e-2 3.349538630233e-2 1.828753039407e-3 3.418028610054e-2 4.731709746993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993672426892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786316172582e-1 5.188455051878e-1 4.468898147618e-1 7.531583992925e-1 4.386183186234e-1 5.012685785257e-1 1.802550006137e-1 5.133430845091e-1 4.690244933627e-2 3.273252429753e-2 2.645283562782e-3 3.242429402971e-2 4.795755689344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011278918678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909542162041e-1 5.114186086926e-1 4.815115096835e-1 7.430020204779e-1 4.490872663822e-1 4.663939115030e-1 1.900806800381e-1 5.163168725208e-1 4.621612618784e-2 2.579801472601e-2 6.398198402577e-3 3.547367046794e-2 4.862782339149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990382367144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789972493090e-1 5.183728850861e-1 4.461329558564e-1 7.535161369587e-1 4.401256500531e-1 5.080020455916e-1 1.756367768365e-1 5.049811867361e-1 4.791342352008e-2 3.496838861824e-2 2.970938485655e-3 3.220520290318e-2 4.655952718968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993346226297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773729595684e-1 5.197051675624e-1 4.470788357138e-1 7.511819826930e-1 4.411391751060e-1 5.012934508210e-1 1.778427982725e-1 5.139132819538e-1 4.696152956701e-2 3.209821246072e-2 2.332691771883e-3 3.404374681760e-2 4.838239398842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998268313632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773697932162e-1 5.195976651492e-1 4.522672426192e-1 7.557035958006e-1 4.463572198037e-1 4.984560187205e-1 1.765739912656e-1 5.057390216367e-1 4.752658601438e-2 3.259621099254e-2 2.685846104569e-3 3.596892911630e-2 4.742619319240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018972970918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005969908693e-1 5.061171269428e-1 4.697951455622e-1 7.589665075870e-1 4.431454546369e-1 4.804451419803e-1 1.798143296259e-1 5.174390435709e-1 4.636328309271e-2 2.600848965043e-2 6.233521377932e-3 3.594545210948e-2 4.810248391254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995983037877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770555459341e-1 5.191045030127e-1 4.421832339347e-1 7.559179874498e-1 4.466677053642e-1 5.099836333019e-1 1.763957696431e-1 5.063078217020e-1 4.738445783904e-2 3.408208429392e-2 1.839729435468e-3 3.153949816911e-2 4.752106779709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992070981103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816664984976e-1 5.171880778546e-1 4.415428505872e-1 7.567279784343e-1 4.438667294667e-1 5.046901770705e-1 1.757997583456e-1 5.094209464921e-1 4.696147619437e-2 3.170713881142e-2 2.410154702186e-3 3.256218232613e-2 4.752701231984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999526223226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845876484494e-1 5.159247008071e-1 4.562491451464e-1 7.563485015590e-1 4.440294257007e-1 4.970809272239e-1 1.711859340364e-1 5.071442995713e-1 4.743586573002e-2 3.273431646543e-2 2.284338195409e-3 3.702918051578e-2 4.749193982460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020344432326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028295756267e-1 5.045623726602e-1 4.683661208503e-1 7.627603725440e-1 4.514735295388e-1 4.774170138399e-1 1.801206589832e-1 5.125032537000e-1 4.595952677355e-2 2.586958285598e-2 5.429978227856e-3 3.478597531480e-2 4.826647141076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994780520379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753904178432e-1 5.208675592157e-1 4.458087117962e-1 7.506306936539e-1 4.462204259207e-1 5.090604389481e-1 1.765792061714e-1 5.047850557832e-1 4.817375848512e-2 3.531491607815e-2 2.606493629245e-3 3.257589328702e-2 4.676694956742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990152641200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794790827232e-1 5.184119634794e-1 4.369878530715e-1 7.555215332621e-1 4.432369554330e-1 5.102981627081e-1 1.732875893523e-1 5.103953864798e-1 4.708857563395e-2 3.298728255226e-2 1.948972296317e-3 3.286251295654e-2 4.764677125117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994123765956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737479264320e-1 5.207037670320e-1 4.474982985178e-1 7.492303323812e-1 4.386170498200e-1 5.033057265066e-1 1.811119157085e-1 5.143451497016e-1 4.754696600590e-2 3.347058832600e-2 2.729956839233e-3 3.424664138019e-2 4.756944730458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996396564448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761462271825e-1 5.187368135256e-1 4.507120552574e-1 7.501221908214e-1 4.406092771980e-1 5.054374494078e-1 1.841886746532e-1 5.036221095179e-1 4.914257768190e-2 3.588906944848e-2 2.712304765000e-3 3.332090390022e-2 4.575691108869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008692266242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017635062173e-1 5.073026486890e-1 4.755835615825e-1 7.644855570931e-1 4.466923867081e-1 4.686747526778e-1 1.745559527144e-1 5.124061184999e-1 4.629206686696e-2 2.404130308660e-2 5.064802640984e-3 3.396471965555e-2 4.786488980954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996880485027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744527010833e-1 5.200609790683e-1 4.417218703176e-1 7.526516149118e-1 4.482191901765e-1 5.105203980681e-1 1.782717801456e-1 5.050034528360e-1 4.835438847218e-2 3.386692168207e-2 2.333152918359e-3 3.452058468265e-2 4.690345066459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997324850961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772099331921e-1 5.191135130502e-1 4.469712215632e-1 7.600186976013e-1 4.453061418756e-1 5.081099967444e-1 1.732726915723e-1 5.038736001069e-1 4.826312642679e-2 3.409549776753e-2 1.891507887478e-3 3.256625858643e-2 4.663266458654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999081564180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775390834207e-1 5.185446876105e-1 4.430631636453e-1 7.595547797570e-1 4.387849688931e-1 5.037819059895e-1 1.796033902721e-1 5.102984686523e-1 4.701568397164e-2 3.715369806607e-2 1.849009871369e-3 3.395347152108e-2 4.793925250917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996804897084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865464944776e-1 5.146971475546e-1 4.488560255703e-1 7.606359422247e-1 4.495890648781e-1 4.983867377522e-1 1.699135590158e-1 5.021668824163e-1 4.664775723128e-2 3.410142010365e-2 2.288304742844e-3 3.560342575534e-2 4.737213536093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998029032019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818352221900e-1 5.170569476769e-1 4.504536386512e-1 7.583866009985e-1 4.410517243404e-1 5.042228641928e-1 1.740677141087e-1 5.043358532313e-1 4.838680027516e-2 3.401576636908e-2 2.024898297025e-3 3.535609908504e-2 4.683490260283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010293713549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976103290048e-1 5.076816862579e-1 4.352698084955e-1 7.560356869888e-1 4.758729081805e-1 5.164901382776e-1 1.856102454436e-1 4.743421874561e-1 4.819503534030e-2 3.426870419838e-2 5.540639352971e-3 2.669191830396e-2 4.668442624894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989302489820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943851888119e-1 5.817757248467e-1 3.969422353748e-1 5.824611022601e-1 4.002520648069e-1 5.407778325707e-1 2.995087014089e-1 5.103797972004e-1 5.073310842420e-2 5.931817810338e-2 6.438903795314e-2 5.551977829297e-2 5.285973976562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011719493540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917356734128e-1 5.113925853490e-1 4.576410119417e-1 7.579048372072e-1 4.405095787345e-1 4.865422518263e-1 1.815711252213e-1 5.193375770230e-1 4.640159279902e-2 2.637595990888e-2 4.859648184020e-3 3.862757760854e-2 4.882007432380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020932866921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922639470752e-1 5.099827198617e-1 4.764672090107e-1 7.725759575791e-1 4.419972542265e-1 4.692197074787e-1 1.760195434250e-1 5.175242587314e-1 4.653947845942e-2 2.653411651480e-2 4.726947057782e-3 3.844993048096e-2 4.863179701960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981199157956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935000688921e-1 5.828245323884e-1 3.954211606583e-1 5.803990867551e-1 3.933572921254e-1 5.409085298155e-1 2.981799408801e-1 5.157898737154e-1 5.057129072998e-2 6.118993934402e-2 6.160226231866e-2 5.329878502041e-2 5.415639531274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015373135491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989343962340e-1 5.069222523420e-1 4.401821846817e-1 7.617262359817e-1 4.749070300008e-1 5.075967676557e-1 1.840858686787e-1 4.809003087396e-1 4.704515504156e-2 3.282888353138e-2 5.682923664194e-3 2.725820099496e-2 4.730292794507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009881935548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868958614356e-1 5.120599222879e-1 4.494897427304e-1 7.550956867887e-1 4.407401474126e-1 5.107259320030e-1 1.854184718689e-1 5.052897547587e-1 4.882737095780e-2 3.302550409171e-2 5.202754668507e-3 2.936107097615e-2 4.774971556787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995620634448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797216694223e-1 5.177758831805e-1 4.361748821132e-1 7.554459271114e-1 4.552453042782e-1 5.073806944408e-1 1.740240224592e-1 5.050114628943e-1 4.629878785223e-2 3.383277013203e-2 2.466925680610e-3 3.322907286325e-2 4.901323202034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993002456317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789253928764e-1 5.181808580883e-1 4.383805139576e-1 7.575824666579e-1 4.574693829927e-1 5.030779755408e-1 1.724760118634e-1 5.032241275022e-1 4.549048572767e-2 3.307137981984e-2 2.609108558398e-3 3.361006331237e-2 4.890468941929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022351099402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898187773566e-1 5.109766381134e-1 4.597185952220e-1 7.593648507923e-1 4.403448483876e-1 5.148226832239e-1 1.841222639963e-1 4.969405811089e-1 5.127882122691e-2 3.490897573988e-2 4.561039098360e-3 2.916436698711e-2 4.632865814909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066712032332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992200484939e-1 5.136850532506e-1 5.000814760082e-1 8.244747630561e-1 5.371287016729e-1 4.679449688646e-1 1.441826066197e-1 4.184492051945e-1 4.840995709027e-2 3.022348865905e-2 1.072508078029e-2 2.602356909634e-2 4.616311354571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980531249464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852984093818e-1 5.892793474160e-1 3.862049223559e-1 5.518978647247e-1 4.027773862999e-1 5.209773390675e-1 3.038163639594e-1 5.521860875847e-1 5.374526679757e-2 5.532144277341e-2 6.518482739479e-2 6.434207066500e-2 4.949992104371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977583826257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954399920352e-1 5.869764143749e-1 3.923567797249e-1 5.743570136437e-1 4.005433909265e-1 5.158822829665e-1 2.880443680784e-1 5.492398743047e-1 5.485028482143e-2 5.485938308097e-2 5.795312728330e-2 5.923395003864e-2 4.784696497808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026990821508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919105515716e-1 5.107882222552e-1 4.565220391707e-1 7.510114101124e-1 4.624089282335e-1 5.091875465587e-1 1.889305811514e-1 4.882497823326e-1 5.022196181254e-2 3.572574743664e-2 5.178801995623e-3 2.947582086413e-2 4.737942801271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005951492280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.076850177142e-1 5.772198515863e-1 3.914441820295e-1 6.172057204269e-1 3.729627122788e-1 5.386143134685e-1 2.865099445598e-1 5.253819518114e-1 5.178516902362e-2 6.320095179152e-2 5.891165386863e-2 5.779999611258e-2 5.723002760858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958802587954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017877264971e-1 5.821567091739e-1 4.052216712629e-1 5.389902269370e-1 4.160477440199e-1 5.334084769904e-1 3.029048763053e-1 5.036324576022e-1 4.765923969916e-2 5.610051281015e-2 6.427181163110e-2 5.437148768048e-2 5.224964734443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020711819824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917908261486e-1 5.108702825306e-1 4.697306491440e-1 7.606687671703e-1 4.515655942758e-1 4.779517628303e-1 1.807701622770e-1 5.121806173802e-1 4.649119718557e-2 2.746192665665e-2 5.761253913941e-3 3.594962953970e-2 4.951915077137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993213345283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799460974935e-1 5.171018578227e-1 4.609492359932e-1 7.554299114133e-1 4.398621928658e-1 4.909649306943e-1 1.799875037205e-1 5.051152217542e-1 4.709801554755e-2 3.096148820172e-2 3.557477591414e-3 3.578301483195e-2 4.645639735287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984398620858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.638349288799e-1 6.039363713150e-1 3.643858359716e-1 5.542048690950e-1 3.989569826605e-1 5.665434940427e-1 3.031151266412e-1 5.362960273669e-1 4.888804507806e-2 6.340730613962e-2 6.969303448172e-2 5.674328705318e-2 5.439331213238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964415836967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845992526626e-1 5.972424707185e-1 3.844529011519e-1 5.880136100739e-1 3.737329052876e-1 5.473495242515e-1 2.777379084095e-1 5.426832202743e-1 4.984029338382e-2 5.663927428609e-2 5.363156583146e-2 5.484697089832e-2 5.364593973775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016481639919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971046834591e-1 5.060972400941e-1 4.818499854357e-1 7.510131788503e-1 4.457557188444e-1 4.608834122999e-1 1.913814885980e-1 5.194226556115e-1 4.537407723090e-2 2.648636850333e-2 7.087077720530e-3 3.544563152650e-2 4.858012174420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996885408536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710705953769e-1 5.218654702541e-1 4.420183290637e-1 7.440788753141e-1 4.377139942562e-1 5.096380000126e-1 1.856443506806e-1 5.186846539917e-1 4.739880657505e-2 3.313046826225e-2 3.056365105374e-3 3.451808319104e-2 4.806741645214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977600950019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.761736139216e-1 5.997174655033e-1 3.807885768674e-1 5.772209735738e-1 3.749630744352e-1 5.525823852154e-1 2.907485090399e-1 5.389085101693e-1 4.922687741127e-2 6.111652466341e-2 6.534277704008e-2 5.644870917910e-2 5.436295299876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033091384615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947228462494e-1 5.119759758806e-1 4.480619514877e-1 7.757299535311e-1 5.023847923257e-1 5.117882481363e-1 1.729901191829e-1 4.560593343872e-1 4.867454852321e-2 3.101435632726e-2 9.464936972325e-3 2.327652179268e-2 4.694779981834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992013532045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742048930459e-1 5.205388403092e-1 4.497218361396e-1 7.386578672126e-1 4.395060381111e-1 5.115006891366e-1 1.898480042960e-1 5.006883569228e-1 5.007380373913e-2 3.631745393686e-2 3.148543441224e-3 3.260088054927e-2 4.520632520514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991173897854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.689518609880e-1 5.231027851478e-1 4.524257738332e-1 7.453326959423e-1 4.275878785758e-1 5.077167357920e-1 1.830160588976e-1 5.167918798255e-1 4.862982497379e-2 3.432382624989e-2 2.729231408886e-3 3.389805360381e-2 4.666729261511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027844939565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124953736192e-1 5.021713569173e-1 4.619194096099e-1 7.554626111034e-1 4.736400331216e-1 5.064810228337e-1 1.824735350587e-1 4.724560149234e-1 4.942619988670e-2 3.050732472018e-2 9.077178231488e-3 2.599598190196e-2 4.573889763716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964540131021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.790695309442e-1 5.958281612839e-1 3.743200029892e-1 5.799800964874e-1 3.864205425525e-1 5.602022896416e-1 2.881273037558e-1 5.220952059514e-1 5.120182174868e-2 5.963026410100e-2 5.813762062034e-2 5.610106006793e-2 5.342623087712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020324840373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906495662742e-1 5.096101586401e-1 4.632342765856e-1 7.567271667705e-1 4.425766499177e-1 4.798834103077e-1 1.916363308216e-1 5.213123208006e-1 4.527710776056e-2 2.684677241300e-2 5.583195693371e-3 3.680393467596e-2 5.018394971247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012918628083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860889380942e-1 5.109305632485e-1 4.558904452299e-1 7.528468344932e-1 4.342284909316e-1 5.086487818347e-1 1.942259395528e-1 5.052913941427e-1 4.979351426195e-2 3.332544699037e-2 4.678668207548e-3 3.089664030870e-2 4.607297078705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014131032031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818313888852e-1 5.140625620466e-1 4.547895931269e-1 7.589428945277e-1 4.454257006481e-1 5.056826191864e-1 1.897926017630e-1 4.994984379527e-1 4.866025940948e-2 3.294406506475e-2 5.640151383527e-3 3.001101543523e-2 4.684974260195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991521390615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904756023924e-1 5.880893567570e-1 3.884342040091e-1 5.910367716340e-1 3.775478053918e-1 4.953492255018e-1 2.913469515492e-1 5.780187370238e-1 5.352562823040e-2 5.037424942938e-2 6.767529827307e-2 6.787477383060e-2 5.177278659285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983821112582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999623318091e-1 5.820082316695e-1 3.782542010418e-1 6.070438312072e-1 3.977550896493e-1 4.942930909314e-1 2.848402838965e-1 5.595412819766e-1 5.599047761659e-2 5.558905147425e-2 5.705562048062e-2 6.060776509113e-2 5.087985573773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006810065006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872263357686e-1 5.133154328557e-1 4.544057222288e-1 7.545384318213e-1 4.437343396976e-1 5.092914419672e-1 1.849587012862e-1 4.951480356878e-1 4.935104938675e-2 3.399904937254e-2 4.649236887905e-3 3.002346123615e-2 4.616882680934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010933623854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949645807374e-1 5.111322244859e-1 4.748448793512e-1 7.463160746518e-1 4.447341101806e-1 4.736875195027e-1 1.835925669230e-1 5.195717107629e-1 4.622332693724e-2 2.575074981481e-2 5.442305702905e-3 3.607855882562e-2 4.859501597740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999870422832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783841917011e-1 5.186277364622e-1 4.381901091286e-1 7.590108220086e-1 4.542055795841e-1 5.060985355271e-1 1.778589934720e-1 5.010202632067e-1 4.698189937546e-2 3.360982639837e-2 2.426790642456e-3 3.516242730409e-2 4.829324802160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991806920990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796003947866e-1 5.188756566519e-1 4.473878902006e-1 7.506553964128e-1 4.446657384644e-1 4.984730567114e-1 1.779174275554e-1 5.088017203480e-1 4.571893854613e-2 3.294116514420e-2 2.893883670783e-3 3.561396612349e-2 4.826168637378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017494339647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881042563187e-1 5.086349429385e-1 4.668248705227e-1 7.760488135274e-1 4.475516626759e-1 4.714436661492e-1 1.814011114707e-1 5.134820899781e-1 4.637938755944e-2 2.834360050008e-2 4.161165596026e-3 3.555316248336e-2 4.956560992676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993511060034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797303985442e-1 5.192379149470e-1 4.513432668812e-1 7.533278207785e-1 4.446958276232e-1 5.022240333219e-1 1.745578469687e-1 5.040344180535e-1 4.781596732853e-2 3.339291209635e-2 2.404821148357e-3 3.367421092168e-2 4.707162142124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992887987359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775122228493e-1 5.191765739889e-1 4.479574742159e-1 7.550672903778e-1 4.369204666815e-1 4.997137863361e-1 1.777345952583e-1 5.148304994359e-1 4.741908554840e-2 3.258363798014e-2 2.393193237436e-3 3.371705263058e-2 4.786210881842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994175315755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832203033275e-1 5.171274460922e-1 4.501394416015e-1 7.594693955986e-1 4.476981762770e-1 4.994542362140e-1 1.696588423617e-1 5.036037191745e-1 4.656662646276e-2 3.285132135969e-2 1.948397141009e-3 3.516063426323e-2 4.727677588089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998809028800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860376349710e-1 5.141684494538e-1 4.524837397986e-1 7.686897164254e-1 4.407193986903e-1 4.998093509338e-1 1.692079394139e-1 5.062048065463e-1 4.648039715335e-2 3.247096288030e-2 1.783946105927e-3 3.327571325851e-2 4.747697316903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014748070182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975941472905e-1 5.099655037599e-1 4.646653606734e-1 7.396873662393e-1 4.576201025173e-1 5.102372751130e-1 1.847060556768e-1 4.894137816003e-1 4.950409507450e-2 3.461574568224e-2 4.743998255183e-3 2.619617527975e-2 4.579846301985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992326280172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729692238129e-1 5.202869093205e-1 4.308915966439e-1 7.553923180491e-1 4.526990815395e-1 5.166529146844e-1 1.808804948163e-1 4.966928440574e-1 4.799295917010e-2 3.657110474206e-2 2.852948691140e-3 3.109553685575e-2 4.734834778880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023050885986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917363249922e-1 5.098185865529e-1 4.556809717526e-1 7.546128943031e-1 4.812786455066e-1 5.064041384644e-1 1.893466854859e-1 4.727923442590e-1 4.749841982992e-2 3.173582135657e-2 7.242205495039e-3 2.807411018594e-2 4.682973780192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009019042602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.690015848305e-1 5.989972858806e-1 3.835265019095e-1 5.799174483193e-1 3.652593259614e-1 5.358383570767e-1 3.101897034481e-1 5.682436022151e-1 5.757851245255e-2 6.182068903992e-2 6.475043669881e-2 6.383965824517e-2 5.005593652439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017581013086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958763762024e-1 5.110308883734e-1 4.690910851818e-1 7.439418113535e-1 4.729819735350e-1 4.979763198639e-1 1.901572329317e-1 4.784550496807e-1 4.755180796640e-2 3.183296844817e-2 5.980534046588e-3 2.584530636923e-2 4.685965913367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.066982290466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.124058325727e-1 5.652801477441e-1 4.009440157203e-1 6.057353003807e-1 3.873860788959e-1 4.911750566595e-1 3.213624989237e-1 5.608314019644e-1 5.988995187167e-2 5.739143380140e-2 7.369712729422e-2 8.152371574574e-2 4.935972889192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003892284626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.244152828608e-1 5.623073765562e-1 4.091363177945e-1 6.311178703506e-1 3.823825347472e-1 4.807747569090e-1 2.850338564304e-1 5.612181113355e-1 5.535210348766e-2 5.639275667918e-2 5.233955333941e-2 5.336871385071e-2 5.005305028446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020205862404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864479458336e-1 5.107989922928e-1 4.627672477755e-1 7.592614274079e-1 4.788110372663e-1 4.997462480846e-1 1.906781929001e-1 4.690016625545e-1 4.787343507931e-2 3.209083643923e-2 7.388059658017e-3 2.961431713792e-2 4.572645997408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993033330721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812054396343e-1 5.176647107120e-1 4.427750964281e-1 7.570222719814e-1 4.402609626733e-1 5.079493751618e-1 1.724634084994e-1 5.117532008601e-1 4.760691709119e-2 3.245479962751e-2 1.879038245957e-3 3.247635477304e-2 4.752175503292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990778467911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737951388226e-1 5.205378321693e-1 4.340126917840e-1 7.521496622905e-1 4.401009261509e-1 5.124895573393e-1 1.812143896086e-1 5.116096823049e-1 4.620980075513e-2 3.317233598834e-2 2.453948299670e-3 3.355095632793e-2 4.948154606968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994254158290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751921941057e-1 5.219281098742e-1 4.417753261476e-1 7.520962749745e-1 4.481163637687e-1 5.067000491199e-1 1.770140334221e-1 5.067316867646e-1 4.647238839795e-2 3.372219093096e-2 2.235963817741e-3 3.350498321264e-2 4.876459375345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993050771348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784659660065e-1 5.186448525376e-1 4.466315933104e-1 7.495417883953e-1 4.378174916718e-1 5.115633676119e-1 1.786570350091e-1 5.073331360912e-1 4.894601008602e-2 3.341598978309e-2 2.507309134029e-3 3.328763731477e-2 4.623859439604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990383896856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730023605420e-1 5.207510347284e-1 4.366589566961e-1 7.506161868656e-1 4.359420048396e-1 5.127221315665e-1 1.793263124805e-1 5.176733504723e-1 4.731854671167e-2 3.306365192287e-2 2.101036376513e-3 3.321577843804e-2 4.799254521559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995032522387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787811216513e-1 5.182676981488e-1 4.356717773517e-1 7.552156202798e-1 4.453041061993e-1 5.162023492821e-1 1.754699343839e-1 5.081628755266e-1 4.775434558324e-2 3.285568197871e-2 1.771101912439e-3 3.224387423164e-2 4.733203585726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994380206229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791759584316e-1 5.179396170292e-1 4.469008687529e-1 7.543018601069e-1 4.406717176108e-1 5.049361159611e-1 1.790113520781e-1 5.073695923537e-1 4.804005310305e-2 3.275743613927e-2 2.494056078069e-3 3.362246356598e-2 4.715911501799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015701397254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970147833783e-1 5.089677269935e-1 4.794622061049e-1 7.482266530624e-1 4.473887612480e-1 4.655475709348e-1 1.876548978328e-1 5.189877170615e-1 4.532844704604e-2 2.412113448865e-2 6.142696039725e-3 3.722463820717e-2 4.963416485649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996799649150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726389916476e-1 5.205910575283e-1 4.360248883779e-1 7.474806731473e-1 4.353339489479e-1 5.187333461088e-1 1.858321017593e-1 5.120415747819e-1 4.953630648311e-2 3.489613393065e-2 3.059190952468e-3 3.406588569371e-2 4.656554979149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995620800057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728180982940e-1 5.208779446403e-1 4.402169474400e-1 7.513861108823e-1 4.387856267949e-1 5.135391552886e-1 1.826733961816e-1 5.089191808551e-1 4.922336130469e-2 3.442506322295e-2 2.565479195684e-3 3.356533677424e-2 4.662509918246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027446862729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859035672392e-1 5.151647119784e-1 4.616800026908e-1 7.491008117998e-1 4.941971460085e-1 4.993641596320e-1 1.888479474862e-1 4.719442613537e-1 4.724449861972e-2 3.412941787527e-2 6.511775754108e-3 2.631812927422e-2 4.704043301716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.051293908583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.082462976566e-1 5.658504503543e-1 4.059780295352e-1 6.067263408351e-1 4.085460788400e-1 5.181788807235e-1 3.178070254253e-1 5.151816113034e-1 4.898202300993e-2 6.971707734491e-2 6.068644993989e-2 6.026926696996e-2 6.512437664504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999794581749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716574429636e-1 5.206629457545e-1 4.461573880533e-1 7.503210946270e-1 4.284645022392e-1 5.095837162032e-1 1.865659686902e-1 5.176921886923e-1 4.827986951938e-2 3.455678725450e-2 2.132259673347e-3 3.576142169783e-2 4.795899638022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007617822117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775719238993e-1 5.226090868949e-1 4.772257158557e-1 7.407678708185e-1 4.306597276050e-1 4.723654846412e-1 1.910589391034e-1 5.334631357561e-1 4.520302859298e-2 2.289350410264e-2 6.057994573044e-3 3.701543981705e-2 5.072597045743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013358454947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059921925280e-1 5.754486780774e-1 3.794076820498e-1 6.033610565156e-1 3.908398173911e-1 5.643391747457e-1 2.884773724469e-1 5.154665366549e-1 5.470600278031e-2 5.967517057687e-2 6.816079977647e-2 5.706089813884e-2 5.042307326552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040839787657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.236023485806e-1 4.938458122313e-1 4.824219428978e-1 7.990142070539e-1 5.024047207017e-1 4.584942854357e-1 1.611791555966e-1 4.641414886810e-1 4.589971660199e-2 2.777183202579e-2 7.987046440946e-3 2.594836619624e-2 4.812886521380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015663588000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994015720396e-1 5.071615943730e-1 4.488946096542e-1 7.687604433892e-1 4.758452630832e-1 5.021332827016e-1 1.715721773019e-1 4.792953008223e-1 4.748874868935e-2 3.590876280161e-2 3.773397579426e-3 2.790550386239e-2 4.752293170207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006263973054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804542162689e-1 5.154622625291e-1 4.432737656479e-1 7.628519470212e-1 4.484421397737e-1 5.064875991215e-1 1.760490189668e-1 5.057293492891e-1 4.715604243089e-2 3.454415907238e-2 1.870481462865e-3 3.577158948604e-2 4.817140198328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996340621603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829759935551e-1 5.175330053239e-1 4.526510297584e-1 7.445751750720e-1 4.514332462499e-1 4.978380286859e-1 1.779848439617e-1 5.027337350186e-1 4.707440597107e-2 3.461177041067e-2 2.018796663321e-3 3.694562610027e-2 4.796496483199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999130074454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788095728003e-1 5.174320411063e-1 4.502954954902e-1 7.526759700796e-1 4.407239675788e-1 5.073305276830e-1 1.840407377928e-1 5.024173504968e-1 4.961793126887e-2 3.311649905600e-2 3.109107530055e-3 3.328958597850e-2 4.627128759244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.929450349413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.203569671567e-1 5.729449686984e-1 3.970066958447e-1 5.743566997499e-1 4.267680400907e-1 5.338821070839e-1 2.528025697445e-1 5.159029987288e-1 4.635936363510e-2 5.459059692271e-2 4.195210678425e-2 3.983024452073e-2 5.269699045263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016881989071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854816452457e-1 5.917213466696e-1 3.880493261596e-1 5.784077209515e-1 3.908029747889e-1 5.457064729786e-1 3.076656269313e-1 5.150882219517e-1 5.615737836375e-2 6.707377290963e-2 7.436674622081e-2 6.634978576196e-2 5.001097013736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014392807544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914595462390e-1 5.201160256859e-1 5.074410974188e-1 7.440956889194e-1 4.482180166606e-1 4.503015039549e-1 1.776846072818e-1 5.166064034545e-1 4.552896353422e-2 2.111686017741e-2 7.217150460297e-3 3.635898803485e-2 4.824795572264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997809485724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833590480789e-1 5.146377460451e-1 4.434684682529e-1 7.524079426789e-1 4.403558194693e-1 5.072205210685e-1 1.838433088730e-1 5.067928277096e-1 4.849988619238e-2 3.389676401084e-2 3.548182675222e-3 3.311869229432e-2 4.666027837491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995279277557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826334363654e-1 5.162621435967e-1 4.408583238067e-1 7.599850678849e-1 4.440136753992e-1 5.082899609101e-1 1.737266337499e-1 5.068635810626e-1 4.746011801592e-2 3.281787343545e-2 1.701473495294e-3 3.320764040630e-2 4.745934942887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015243992762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923894529668e-1 5.108729849502e-1 4.447554862530e-1 7.537727470207e-1 4.661251993471e-1 5.117131593792e-1 1.839390920081e-1 4.874219196256e-1 4.761872699991e-2 3.256701720302e-2 5.880310964549e-3 3.091488065133e-2 4.727301539195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991154362515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778436965048e-1 5.197633973028e-1 4.428733076472e-1 7.412679192946e-1 4.393910189794e-1 5.123170653400e-1 1.822151026124e-1 5.091383957814e-1 4.836048767413e-2 3.378493887375e-2 3.081714115589e-3 3.425104743348e-2 4.686627095511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992863114875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726573459142e-1 5.220419273466e-1 4.384532676771e-1 7.460680758174e-1 4.381303073056e-1 5.095988281878e-1 1.821476467696e-1 5.175641396786e-1 4.607694706523e-2 3.326996923034e-2 2.629125127814e-3 3.450206159944e-2 4.972347315506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968483753572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901310672764e-1 5.882194302964e-1 4.116731738210e-1 5.718703932466e-1 3.883944798175e-1 5.093936696052e-1 2.808704994544e-1 5.575957565105e-1 5.311635379311e-2 4.957092292038e-2 6.127355606439e-2 5.909797849876e-2 4.727647226728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014997516258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974114962428e-1 5.087251187703e-1 4.586894406553e-1 7.586410794921e-1 4.567585213042e-1 5.047866456600e-1 1.801498128858e-1 4.880237928550e-1 4.754406997284e-2 3.241262552789e-2 6.136850995765e-3 2.859451736127e-2 4.712354453514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998262562131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717285856489e-1 5.209834096306e-1 4.412196249785e-1 7.561754246559e-1 4.381380139467e-1 5.124738555552e-1 1.788057810399e-1 5.136957583575e-1 4.789765226869e-2 3.500687771818e-2 1.632218560548e-3 3.279562989234e-2 4.770972987825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999395564484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773443590699e-1 5.177547962868e-1 4.497895920918e-1 7.581190057243e-1 4.314417541354e-1 5.081002899428e-1 1.789757589686e-1 5.119682972936e-1 4.836840270840e-2 3.591367830288e-2 1.737715951540e-3 3.347992283961e-2 4.640199116827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995473284495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699891760215e-1 5.229875058761e-1 4.316404548808e-1 7.457558437614e-1 4.536794022421e-1 5.181785241239e-1 1.837559408197e-1 5.019274851247e-1 4.829215561374e-2 3.689416817627e-2 2.613458248018e-3 3.271168441951e-2 4.704748518713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016544334397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919285765117e-1 5.081992087152e-1 4.592486724889e-1 7.640087077807e-1 4.540912101187e-1 5.107741550786e-1 1.836433527307e-1 4.807119975701e-1 5.026523546802e-2 3.487960638222e-2 5.576603265708e-3 2.854339706798e-2 4.467361121863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003242775644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737917015121e-1 5.201520823950e-1 4.480986930768e-1 7.523141487234e-1 4.329349167131e-1 5.160381581086e-1 1.798985943872e-1 5.115550199638e-1 4.968370014864e-2 3.730509049998e-2 1.788754635581e-3 3.379697181750e-2 4.588494366254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999265244330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.681673680762e-1 5.228139845254e-1 4.353182195887e-1 7.560409186657e-1 4.442923981543e-1 5.142478565622e-1 1.799349037110e-1 5.125933926026e-1 4.763588449213e-2 3.584753859751e-2 1.619560081427e-3 3.281252814067e-2 4.794069113253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012124111414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035499259830e-1 5.047793108369e-1 4.590217025517e-1 7.613887699955e-1 4.772724344963e-1 4.979228897485e-1 1.782297421123e-1 4.695480940094e-1 4.711163302576e-2 3.262462125332e-2 5.823912390405e-3 2.824117534348e-2 4.660989966771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996857194795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716159588709e-1 5.217114853719e-1 4.356162494857e-1 7.521946549861e-1 4.422051559630e-1 5.166913718029e-1 1.813074218564e-1 5.102140670669e-1 4.790543818438e-2 3.371524224665e-2 1.862214668854e-3 3.385041427221e-2 4.796752001946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992141648255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702733033295e-1 5.238776456316e-1 4.380541670812e-1 7.439762125413e-1 4.396599681295e-1 5.156867351996e-1 1.797591565492e-1 5.148314360203e-1 4.758218981242e-2 3.427878349798e-2 2.001681856307e-3 3.443261686809e-2 4.772775173771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998398392259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784495167852e-1 5.170074577087e-1 4.446182875526e-1 7.613422793147e-1 4.402736674586e-1 5.089193468399e-1 1.782861958799e-1 5.064523544932e-1 4.809728959474e-2 3.301284720972e-2 2.677776390496e-3 3.301175155603e-2 4.624962147547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986351848032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.792935305331e-1 5.976784470551e-1 3.947181340266e-1 5.716202375291e-1 3.795674482593e-1 5.416285917345e-1 2.946753968489e-1 5.386840318346e-1 4.925498057522e-2 6.124404297607e-2 6.628229088491e-2 5.821553186782e-2 5.348918390729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957803909677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006104935970e-1 5.845362371822e-1 3.947872254250e-1 5.796041643856e-1 4.053303326916e-1 5.380270015555e-1 2.719979235225e-1 5.214000575075e-1 4.792122522698e-2 5.534406564006e-2 5.461881725997e-2 5.120260577251e-2 5.242375991072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010288738742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064698821302e-1 5.033537135567e-1 4.627792633347e-1 7.668942153202e-1 4.519330116665e-1 4.738515761962e-1 1.724681919669e-1 5.122555908135e-1 4.538553704043e-2 2.702091973098e-2 4.648144686099e-3 3.417208833722e-2 4.905660396262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993830160305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748327581992e-1 5.199591071792e-1 4.568351561743e-1 7.455333124427e-1 4.332154863393e-1 5.051741681933e-1 1.833481641597e-1 5.088666097751e-1 5.005431825341e-2 3.289147211937e-2 3.126097915492e-3 3.396411575530e-2 4.602939379851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026130890081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129775506016e-1 4.998203104082e-1 4.674439326452e-1 7.770364053204e-1 4.712246592130e-1 4.683092832436e-1 1.687985374611e-1 5.015185133352e-1 4.584900027326e-2 2.530903320657e-2 2.967668002180e-3 3.541009429653e-2 4.946590207376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012355838247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956574801061e-1 5.101801717315e-1 4.335226123681e-1 7.564092621151e-1 4.690183647617e-1 5.218416572205e-1 1.787435206298e-1 4.842528208092e-1 4.933888318240e-2 3.391491960355e-2 4.152805870776e-3 2.837978162183e-2 4.694355822629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996883717328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833815734791e-1 5.162162501523e-1 4.497451354264e-1 7.541033152664e-1 4.443072938841e-1 5.044654076927e-1 1.784027374662e-1 5.022041483686e-1 4.821595787244e-2 3.386521129720e-2 2.819453246071e-3 3.293370702986e-2 4.622352614695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996827276280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746078305195e-1 5.204546861455e-1 4.394378519918e-1 7.528093015241e-1 4.456215201814e-1 5.113388249382e-1 1.781166236822e-1 5.101380875334e-1 4.867835063305e-2 3.253671165194e-2 2.537503089779e-3 3.261400803867e-2 4.793597635043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.943631234524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935549199388e-1 5.950558799946e-1 4.099194282660e-1 5.620306266894e-1 3.905055071979e-1 5.348957144093e-1 2.663818532078e-1 5.352181792627e-1 4.764311079952e-2 5.114832140788e-2 5.680836550725e-2 4.950200943586e-2 5.096731840718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007355926966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992670782388e-1 5.073425733175e-1 4.466717683973e-1 7.632277682662e-1 4.588232204324e-1 5.064603637657e-1 1.744878057203e-1 4.872147563240e-1 4.801215479842e-2 3.276124714926e-2 4.370662738324e-3 3.105535067855e-2 4.766117713922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991858334437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758135238830e-1 5.207912013530e-1 4.408382900552e-1 7.468439813214e-1 4.433241668225e-1 5.086861572818e-1 1.807901423639e-1 5.104985908663e-1 4.780483615403e-2 3.276628031127e-2 2.383117864311e-3 3.359423973357e-2 4.772380642634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993991898153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734440768200e-1 5.198032194198e-1 4.532399426390e-1 7.483131695575e-1 4.308183277062e-1 5.012251587089e-1 1.866371280918e-1 5.167121179732e-1 4.755085872740e-2 3.165882354757e-2 3.433165090325e-3 3.410900686645e-2 4.704690300472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009521830786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974919532857e-1 5.091094240233e-1 4.488933372507e-1 7.411732492817e-1 4.654173028714e-1 5.097737797027e-1 1.882369903146e-1 4.873616238011e-1 4.797732296733e-2 3.379387416552e-2 6.223158026654e-3 2.735306859693e-2 4.671674649834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977967791187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.618293349038e-1 6.044274819010e-1 3.709358607571e-1 5.702958421973e-1 3.850006277892e-1 5.573982143966e-1 3.001530818879e-1 5.350020316481e-1 5.034451293799e-2 6.348352033791e-2 6.387578218840e-2 6.031415615979e-2 5.490734408205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012454671254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934407615201e-1 5.106422077108e-1 4.577544301483e-1 7.543140628105e-1 4.432157700916e-1 4.862904018078e-1 1.804005937181e-1 5.239980290322e-1 4.620728673949e-2 2.603429058273e-2 4.574668951203e-3 3.653030202738e-2 4.905186611362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998140150254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721174366080e-1 5.203055616250e-1 4.445523250723e-1 7.599498369381e-1 4.373660738057e-1 5.076942358576e-1 1.812644711742e-1 5.088459012525e-1 4.804904620040e-2 3.391121731333e-2 2.447527432234e-3 3.460582655120e-2 4.703069042307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991353878427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755745106795e-1 5.206584546290e-1 4.423140756786e-1 7.503312065901e-1 4.397368817934e-1 5.127902590357e-1 1.751268515853e-1 5.112691986544e-1 4.806665139221e-2 3.338001540534e-2 1.813278705047e-3 3.290555860167e-2 4.738693567636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000716483484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849553783895e-1 5.144103479282e-1 4.508743252796e-1 7.698536456795e-1 4.482389771525e-1 4.961313105358e-1 1.725766433769e-1 5.023652592637e-1 4.654180439338e-2 3.173365245687e-2 2.609310374103e-3 3.278613492150e-2 4.763969373234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996506645823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815441044206e-1 5.172088045463e-1 4.567091800317e-1 7.537094319624e-1 4.428269366211e-1 4.953497517277e-1 1.744236763003e-1 5.087400457969e-1 4.695382734784e-2 3.304563072369e-2 2.780106832122e-3 3.613670273771e-2 4.707844677464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022303284989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951353289873e-1 5.066183438548e-1 4.651971647884e-1 7.708499363807e-1 4.500392739689e-1 4.773432918798e-1 1.792755697364e-1 5.161780893550e-1 4.632525424381e-2 2.680772098091e-2 4.499967981292e-3 3.516305189706e-2 4.887029093456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995589530632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754343388772e-1 5.205988767229e-1 4.352247388845e-1 7.474287050854e-1 4.473880508853e-1 5.129571498818e-1 1.807728638090e-1 5.094542209634e-1 4.710782013806e-2 3.364269364857e-2 2.672661776486e-3 3.444192564090e-2 4.846548431868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994532890995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717632095974e-1 5.207979023659e-1 4.381854347168e-1 7.523122694144e-1 4.363086297180e-1 5.155402488080e-1 1.796729960448e-1 5.164678608194e-1 4.821850878954e-2 3.259918536496e-2 1.979605144408e-3 3.331113043521e-2 4.737590977650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996700132492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776334404828e-1 5.182106620416e-1 4.479346127016e-1 7.565634318226e-1 4.396686473489e-1 5.069429927963e-1 1.764084049597e-1 5.087148002405e-1 4.789163722791e-2 3.291280930263e-2 2.161060463771e-3 3.499369311259e-2 4.666393999079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996339100836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786085688856e-1 5.184536008703e-1 4.385181780766e-1 7.607586897377e-1 4.439984241864e-1 5.089511998800e-1 1.724999444378e-1 5.117993889673e-1 4.713645575161e-2 3.254222224942e-2 1.730474602616e-3 3.342433888722e-2 4.791761430311e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995642855494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209987037313e0 4.031490034078e-1 1.191349907785e0 1.127349119583e0 1.869531579042e0 1.363009961009e-1 7.892273336633e-2 -6.854238653867e-2 5.302102154667e-3 1.725688032890e-2 1.187082688855e-2 9.791516567008e-3 3.373539494761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.022362027588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.264500457761e0 3.730615980680e-1 1.728819620454e0 1.112796771214e0 1.399338176878e0 -3.357519836318e-2 6.932419987753e-2 6.409712670695e-2 3.448929605880e-3 1.080803395729e-2 1.120594243913e-2 1.430900809361e-2 4.227360894623e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.043457414961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.305962993024e0 3.508332979758e-1 1.740249703251e0 1.110757412962e0 1.431568748983e0 -4.348014871192e-2 5.856259531891e-2 4.724257359935e-2 3.169434716334e-3 1.029747244849e-2 1.072025675094e-2 1.356463257938e-2 4.008442064223e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.884111769958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.029652418430e0 4.969840995437e-1 1.014178547115e0 1.142291428501e0 1.781834878900e0 2.404833336989e-1 1.282005930845e-1 -9.880554495553e-3 7.310270322746e-3 1.987371624744e-2 1.642982175273e-2 1.193468913004e-2 4.818527727554e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.868450005298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.031844172089e0 4.981801222781e-1 1.568572905538e0 1.144308901521e0 1.205486043363e0 6.018283493108e-2 1.242131504887e-1 1.777076413766e-1 5.906496279248e-3 1.337058278034e-2 1.509053769879e-2 1.677721954656e-2 6.809397407720e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.026472378746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.279364872143e0 3.633953900195e-1 1.664842951276e0 1.187440485185e0 1.396293536412e0 -3.162523619088e-2 5.732743341955e-2 6.504828547632e-2 3.933572439740e-3 1.185350871744e-2 1.054534184459e-2 1.357425812805e-2 4.477979876441e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002468848143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.239753061648e0 3.879041984250e-1 1.183943657773e0 1.142302887018e0 1.872940696396e0 1.309204152863e-1 6.866087252286e-2 -6.971256177630e-2 4.515061878003e-3 1.647066990109e-2 1.228276525411e-2 8.947389297442e-3 3.539734518360e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.017667203756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.254590581011e0 3.810529637946e-1 1.688547314186e0 1.112475345029e0 1.423190758866e0 -2.049310700263e-2 7.382202277644e-2 5.830679200946e-2 3.475001107718e-3 1.117850825441e-2 1.137041055796e-2 1.550697603093e-2 4.643637135412e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966346915436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186601276991e0 4.172894142042e-1 1.158016724845e0 1.107672385153e0 1.843429728949e0 1.704413330105e-1 8.510665552041e-2 -5.283629214189e-2 5.646353169202e-3 1.704690333887e-2 1.435896545336e-2 9.577385933382e-3 3.996081009344e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991245115169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216926440183e0 4.005618848503e-1 1.658535596433e0 1.133056876289e0 1.372505465215e0 -2.876764414296e-3 7.633196862860e-2 8.580963715062e-2 4.155291447612e-3 1.154935863941e-2 1.326265519526e-2 1.596162437335e-2 5.465081178696e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001826391535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.242852839246e0 3.871955970791e-1 1.708393159577e0 1.104670918564e0 1.383835468527e0 -2.032089090657e-2 7.362351420147e-2 7.521403022704e-2 3.733731823789e-3 1.105368987322e-2 1.207482443075e-2 1.484496570617e-2 4.654543187222e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967332054179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179022740747e0 4.207868628473e-1 1.684927386081e0 1.120995385860e0 1.324122360391e0 -2.775971233794e-3 7.995517723575e-2 1.109913556623e-1 4.164907618990e-3 1.149879649314e-2 1.368275342598e-2 1.521470770173e-2 4.745591348078e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987308235492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220995738374e0 3.990421649399e-1 1.687586206825e0 1.104170249849e0 1.370371078442e0 -1.039288194605e-2 7.674256966163e-2 9.081602460253e-2 4.129619051736e-3 1.124181781988e-2 1.282762897347e-2 1.479015569835e-2 4.987863200610e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973614115268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203776958710e0 4.089121359083e-1 1.686171119966e0 1.108577159245e0 1.340879026182e0 -5.462417778201e-3 8.216248799401e-2 1.002913940782e-1 4.025652231301e-3 1.137827593891e-2 1.301188320891e-2 1.508358375989e-2 4.806855824295e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951679350065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158905575191e0 4.310781579601e-1 1.653135926416e0 1.136667427212e0 1.298707802596e0 1.135629501515e-2 9.414231803862e-2 1.167919709604e-1 4.403877515699e-3 1.189176153202e-2 1.369674382124e-2 1.567606731007e-2 5.225426495936e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988427811776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218371826102e0 3.989928948991e-1 1.162330073702e0 1.135562402658e0 1.856895388793e0 1.521184063001e-1 7.642903495628e-2 -6.129421605411e-2 5.370761646218e-3 1.673373533548e-2 1.369426514273e-2 9.267994871307e-3 3.955243424013e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.155079031556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.409350327279e0 2.760536253704e-1 1.532600759261e0 1.171965690960e0 1.890695791424e0 -7.029173469650e-2 4.709838742720e-2 -1.361694155242e-1 1.960798388574e-3 1.198923666704e-2 1.031295882059e-2 8.241430280429e-3 1.271175898543e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993772021755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226605854853e0 3.952980318516e-1 1.702970757971e0 1.118948709496e0 1.357620454956e0 -1.651338784515e-2 7.123146496997e-2 9.031508831642e-2 4.141302450257e-3 1.109105751349e-2 1.271118748000e-2 1.473022307080e-2 4.621276671161e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.040105880222e-2" y3="-4.316325574564e-2" z3="1.107892984954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188984565939e0" y3="6.691450351325e-1" z3="9.207253587873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182245942438e0" y3="2.103804883400e0" z3="-1.468782891932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.548870505393e-2" y3="2.875924383086e0" z3="9.015724948262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519805032534e0" y3="-1.894902819957e-2" z3="1.179468446145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265114768690e0" y3="6.638252991618e-1" z3="-1.028229360718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276175809860e0" y3="2.189935676734e0" z3="-9.131321016165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528578231378e0" y3="2.847178111022e0" z3="2.548960760176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964916776726e0" y3="-3.084701884628e-3" z3="1.698986165801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719437535150e0" y3="6.920159753139e-1" z3="1.647898445809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705391683860e0" y3="2.116836792152e0" z3="2.005003830380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926495369414e0" y3="2.850118228278e0" z3="-4.383849416963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386738022375e0" y3="-3.132251334311e-2" z3="5.147486503536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194678461156e0" y3="6.637404566213e-1" z3="8.993516656693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208873214651e0" y3="2.104445291112e0" z3="-1.649807954310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437185572006e0" y3="2.847104096585e0" z3="1.106522881252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882211105974e0" y3="-2.260400106196e-2" z3="1.585507934969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646053602257e0" y3="6.941196132051e-1" z3="-2.383328897773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634328551072e0" y3="2.138600127694e0" z3="1.921786329167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856166549045e0" y3="2.848060630447e0" z3="3.667084027130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230069094569e1" y3="-2.911956244506e-2" z3="2.004238903477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106898168379e1" y3="6.885572011627e-1" z3="2.497197829268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107365065217e1" y3="2.143075928618e0" z3="3.331062466025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226259270462e1" y3="2.865452561759e0" z3="2.357552398307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471451751415e1" y3="5.226584130601e-3" z3="4.142920734104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351177911856e1" y3="6.701700064465e-1" z3="1.632628816507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347568403610e1" y3="2.117205404239e0" z3="-6.418054665318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475820701256e1" y3="2.872346140496e0" z3="-7.632412529568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724576174497e1" y3="1.319602521072e-2" z3="-2.090813533371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593108754298e1" y3="7.640169897167e-1" z3="-1.778703207775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600044857498e1" y3="2.165290549256e0" z3="1.636065126831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719760817065e1" y3="2.844092628786e0" z3="2.291761538019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969423264996e1" y3="1.490446183511e-2" z3="1.182821246452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846798711223e1" y3="7.502558327246e-1" z3="9.596300124832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842102673225e1" y3="2.119565966993e0" z3="1.779654657107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964825847310e1" y3="2.850553580993e0" z3="-6.933494037114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.373795472929e-2" y3="4.242460255501e0" z3="1.787880904618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216049330743e0" y3="4.960164982329e0" z3="1.949847500732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204572438797e0" y3="6.386175269086e0" z3="2.602668262113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.551355103800e-2" y3="7.095196887319e0" z3="2.226779560529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506199046217e0" y3="4.256242237644e0" z3="3.206603534064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271498776975e0" y3="4.954314359736e0" z3="2.528524817945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244617151784e0" y3="6.357524398929e0" z3="2.297695798564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460902491279e0" y3="7.106138903580e0" z3="2.542410936174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942694740622e0" y3="4.274129488575e0" z3="2.263929660713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725237039879e0" y3="4.973178585895e0" z3="3.374020596334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716107298487e0" y3="6.395832993436e0" z3="2.941640187296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915732597878e0" y3="7.074622777282e0" z3="1.574124887371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404490916016e0" y3="4.247201763712e0" z3="1.946188395394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160967824281e0" y3="4.948175565972e0" z3="2.366743950474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153598184462e0" y3="6.376208734805e0" z3="2.103049406640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368907593542e0" y3="7.064576670830e0" z3="8.478025285576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848294289454e0" y3="4.268159955251e0" z3="3.657485980138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621959028356e0" y3="4.967983852347e0" z3="2.814793636597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600995557283e0" y3="6.387605928670e0" z3="1.843330331999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838494044935e0" y3="7.084712582534e0" z3="1.408854054940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228245509765e1" y3="4.273796706232e0" z3="2.560334162641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106811354487e1" y3="4.988106449602e0" z3="3.168813658129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104440904518e1" y3="6.406533854414e0" z3="2.493937661551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229057066785e1" y3="7.122690347327e0" z3="2.641705644904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473835537743e1" y3="4.303054824810e0" z3="2.169641005825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352202451235e1" y3="4.998121718338e0" z3="2.887598164352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352662096278e1" y3="6.407210003193e0" z3="3.362447362367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475958940513e1" y3="7.099048250487e0" z3="2.910758331652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722464756803e1" y3="4.276502612446e0" z3="1.892858092851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597323836005e1" y3="4.987297571058e0" z3="2.166494769960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596516513164e1" y3="6.388092717885e0" z3="1.811483557551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717132871568e1" y3="7.135030099531e0" z3="-1.341057617375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968098100157e1" y3="4.279441839728e0" z3="1.441772948719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844285734030e1" y3="4.955928386213e0" z3="1.511046273244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849011861471e1" y3="6.380640308503e0" z3="-1.476523902425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969901050415e1" y3="7.109174568117e0" z3="1.748462904197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.297020834951e-2" y3="8.492545038592e0" z3="1.020101621938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218233240478e0" y3="9.224861167982e0" z3="1.859523535519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214018566243e0" y3="1.066478670115e1" z3="1.829841668364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.778309535008e-3" y3="1.139177105321e1" z3="9.267639439437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.404983797886e0" y3="8.495341891640e0" z3="2.805399197954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198907505711e0" y3="9.199882195642e0" z3="-1.364125789701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250766873132e0" y3="1.068491523199e1" z3="-1.246308854463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492068794508e0" y3="1.138784306675e1" z3="2.057998917205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.883751490552e0" y3="8.483520943818e0" z3="-2.110590566252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.600871609135e0" y3="9.240370472211e0" z3="-6.372983673852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.669688895480e0" y3="1.066955880506e1" z3="2.301523235085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908712167178e0" y3="1.134874496061e1" z3="2.476916704998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392153433484e0" y3="8.492637728656e0" z3="-1.771955599904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138628015729e0" y3="9.240708035526e0" z3="-2.511387036115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136565142243e0" y3="1.066608090951e1" z3="5.269653528889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.340961338987e0" y3="1.133676410726e1" z3="1.845234045760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824322462246e0" y3="8.522762258453e0" z3="-1.065656019322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581532514326e0" y3="9.241891410798e0" z3="1.251436855899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.575610556205e0" y3="1.061114674465e1" z3="1.856983960268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823894264298e0" y3="1.132638978263e1" z3="2.223292209062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230162674113e1" y3="8.487509322160e0" z3="1.076565864541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109643544103e1" y3="9.262372024874e0" z3="-1.332159153686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106694213590e1" y3="1.069700412625e1" z3="9.880163734692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227275496702e1" y3="1.137741511006e1" z3="9.067530644641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479017268973e1" y3="8.510406852439e0" z3="2.283075412676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355653415338e1" y3="9.160288322197e0" z3="-8.728931861950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352694279248e1" y3="1.068602596852e1" z3="-1.466954868154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476970693762e1" y3="1.139273314647e1" z3="9.041122213247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720627420747e1" y3="8.555619272576e0" z3="1.854393037395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597579412822e1" y3="9.253884892831e0" z3="2.313633909252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598150813994e1" y3="1.068687441759e1" z3="1.476525720564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722164097698e1" y3="1.136794231327e1" z3="1.406952836861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966334415781e1" y3="8.519327033444e0" z3="2.182699671968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842219316536e1" y3="9.235023660873e0" z3="2.332523685274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842304733159e1" y3="1.066534199330e1" z3="2.478346732375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967750629096e1" y3="1.136295193229e1" z3="2.336102199476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.384573289782e-2" y3="1.276270738706e1" z3="7.694088149674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.179296263085e0" y3="1.351054725358e1" z3="1.997411000616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191030250967e0" y3="1.491218013642e1" z3="1.233092910253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528259881563e-3" y3="1.563223268028e1" z3="-2.788357906175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505899527039e0" y3="1.277936611245e1" z3="2.190479128788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273144234717e0" y3="1.344971498029e1" z3="-1.902047534601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281292885563e0" y3="1.495080190992e1" z3="-2.224911665834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491272177919e0" y3="1.562742907483e1" z3="2.088157377023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927400625686e0" y3="1.276691759849e1" z3="3.227491643997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707220550515e0" y3="1.348383398081e1" z3="2.995063702016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696350603438e0" y3="1.491385909051e1" z3="3.075234176300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925790339552e0" y3="1.561602708789e1" z3="2.696976246880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364999787458e0" y3="1.274870513549e1" z3="2.935619951846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153034934242e0" y3="1.347419782927e1" z3="3.062848204104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162758684003e0" y3="1.488764191281e1" z3="2.767785174391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399160707631e0" y3="1.555002424256e1" z3="2.156945341210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823515385796e0" y3="1.271809048674e1" z3="2.642004612053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584072157405e0" y3="1.343976515696e1" z3="3.130168969807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586379838540e0" y3="1.483505596316e1" z3="2.634819852766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807698567474e0" y3="1.550990856675e1" z3="-1.663216350348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229280729723e1" y3="1.276159092347e1" z3="2.069882808741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217130156e1" y3="1.337702137490e1" z3="2.458903884253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106431674318e1" y3="1.479121101568e1" z3="-1.719030592820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230143490976e1" y3="1.555935572816e1" z3="1.843392056766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473970341477e1" y3="1.279327521886e1" z3="1.201324259979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353556461389e1" y3="1.347568161749e1" z3="2.156176018603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351236968482e1" y3="1.490407324943e1" z3="2.504048788782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477145180525e1" y3="1.563436190591e1" z3="2.341733627052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725894753223e1" y3="1.281374043916e1" z3="-5.053266096949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600065414965e1" y3="1.355824310166e1" z3="-8.577645079605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600669865100e1" y3="1.497043509840e1" z3="2.823286031692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724086655296e1" y3="1.563667513741e1" z3="2.907762941161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970202828291e1" y3="1.278881437681e1" z3="2.472215737002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849668061491e1" y3="1.350706131916e1" z3="2.114734562733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848389510937e1" y3="1.490780266250e1" z3="2.443510282801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970486119961e1" y3="1.560375788148e1" z3="2.110729545820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860667650422e-2" y3="1.708189963708e1" z3="-1.918242780400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238677018154e0" y3="1.775002067898e1" z3="1.030508922817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221644645692e0" y3="1.915559162986e1" z3="1.288311644675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.450768158768e-2" y3="1.984115530482e1" z3="9.064746087071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476681384498e0" y3="1.703004015566e1" z3="2.137018822751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287259590960e0" y3="1.777271114724e1" z3="4.553591313552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271939996617e0" y3="1.915147684868e1" z3="8.746675614690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503829463144e0" y3="1.985308734601e1" z3="1.587766631394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894114968177e0" y3="1.700967893774e1" z3="1.846909137878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693604381136e0" y3="1.773700809042e1" z3="2.268640980164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710904362868e0" y3="1.914712800082e1" z3="1.374926566528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940377299918e0" y3="1.986203584366e1" z3="1.136872286903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424414228699e0" y3="1.697079767352e1" z3="-1.743337627155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139511788752e0" y3="1.771216031781e1" z3="-1.674790917559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156276273502e0" y3="1.917792380206e1" z3="-5.365863082018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386434223503e0" y3="1.984413764818e1" z3="-3.572544198013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838465334476e0" y3="1.699385080146e1" z3="5.797060878772e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655742988585e0" y3="1.773180289961e1" z3="-2.469617889431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640527626572e0" y3="1.912555417826e1" z3="7.132087873457e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867254939526e0" y3="1.983324024912e1" z3="1.058994185218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710614187e1" y3="1.698829319901e1" z3="-1.120644876791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103319033063e1" y3="1.771433018458e1" z3="1.864573011777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107969576978e1" y3="1.912366560746e1" z3="5.276270587058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231398644909e1" y3="1.983801638933e1" z3="4.981823590283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479078839307e1" y3="1.702394688474e1" z3="1.198644102168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355895605692e1" y3="1.772922869393e1" z3="-2.325828627090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353954014700e1" y3="1.917705907216e1" z3="-4.534604999303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474786019739e1" y3="1.986960366653e1" z3="1.215062195208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723947226971e1" y3="1.704436267613e1" z3="2.592962066609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600068220345e1" y3="1.773875369246e1" z3="1.948727005678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600270691209e1" y3="1.916431228363e1" z3="4.743089640318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721202364996e1" y3="1.984808278194e1" z3="8.494680051097e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967830770368e1" y3="1.703075937245e1" z3="1.708438026150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846202319643e1" y3="1.774845134426e1" z3="1.955069607186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844243106421e1" y3="1.915529773667e1" z3="1.219044809893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967126531943e1" y3="1.986959571375e1" z3="1.321324406972e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.972852362539e-2" y3="1.635090169425e1" z3="-1.504404083339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.817761370627e0" y3="1.724703336894e1" z3="-1.450150985530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.296819757480e1" y3="1.731964871883e1" z3="-1.478223032775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.336119201178e0" y3="1.410346399206e1" z3="-1.380896187457e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.038766725425e1" y3="1.486986515468e1" z3="-1.297238778221e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665713132545e1" y3="1.361213030219e1" z3="-1.404694496222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.274003684770e0" y3="9.927282621560e0" z3="-1.403650693668e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.853035553634e0" y3="8.822919673902e0" z3="-1.481525594983e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356115711635e1" y3="9.863987700771e0" z3="-1.343011231386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.220085561165e0" y3="8.911364676426e0" z3="-1.382547498579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041438848708e1" y3="8.870235872634e0" z3="-1.388931847758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784557993263e1" y3="6.816200094250e0" z3="-1.371534313712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.863240862810e0" y3="2.517463954940e0" z3="-1.371352365723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.523316681437e0" y3="2.509205754488e0" z3="-1.359686045120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.415025824837e1" y3="2.515596623121e0" z3="-1.311943776098e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290306977407e0" y3="1.506698009686e0" z3="-1.331851136380e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.754528598017e0" y3="1.023726000746e0" z3="-1.571670188048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662303039706e1" y3="4.821661048432e-1" z3="-1.444612616519e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0104,-.0432,.1108;-1.189,.6691,.0921;-1.1822,2.1038,-.1469;.0155,2.8759,.0902;2.5198,-.0189,.1179;1.2651,.6638,-.1028;1.2762,2.1899,-.0913;2.5286,2.8472,.2549;4.9649,-.0031,.1699;3.7194,.692,.1648;3.7054,2.1168,.2005;4.9265,2.8501,-.0438;7.3867,-.0313,.0515;6.1947,.6637,.0899;6.2089,2.1044,-.165;7.4372,2.8471,.1107;9.8822,-.0226,.1586;8.6461,.6941,-.2383;8.6343,2.1386,.1922;9.8562,2.8481,.3667;12.3007,-.0291,.2004;11.069,.6886,.2497;11.0737,2.1431,.3331;12.2626,2.8655,.2358;14.7145,.0052,.0414;13.5118,.6702,.1633;13.4757,2.1172,-.0642;14.7582,2.8723,-.0763;17.2458,.0132,-.2091;15.9311,.764,-.1779;16.0004,2.1653,.1636;17.1976,2.8441,.2292;19.6942,.0149,.1183;18.468,.7503,.096;18.421,2.1196,.178;19.6483,2.8506,-.0693;.0237,4.2425,.1788;-1.216,4.9602,.195;-1.2046,6.3862,.2603;.0155,7.0952,.2227;2.5062,4.2562,.3207;1.2715,4.9543,.2529;1.2446,6.3575,.2298;2.4609,7.1061,.2542;4.9427,4.2741,.2264;3.7252,4.9732,.3374;3.7161,6.3958,.2942;4.9157,7.0746,.1574;7.4045,4.2472,.1946;6.161,4.9482,.2367;6.1536,6.3762,.2103;7.3689,7.0646,.0848;9.8483,4.2682,.3657;8.622,4.968,.2815;8.601,6.3876,.1843;9.8385,7.0847,.1409;12.2825,4.2738,.256;11.0681,4.9881,.3169;11.0444,6.4065,.2494;12.2906,7.1227,.2642;14.7384,4.3031,.217;13.522,4.9981,.2888;13.5266,6.4072,.3362;14.7596,7.099,.2911;17.2246,4.2765,.1893;15.9732,4.9873,.2166;15.9652,6.3881,.1811;17.1713,7.135,-.1341;19.681,4.2794,.1442;18.4429,4.9559,.1511;18.4901,6.3806,-.1477;19.699,7.1092,.1748;-.033,8.4925,.102;-1.2182,9.2249,.186;-1.214,10.6648,.183;.0018,11.3918,.0927;2.405,8.4953,.2805;1.1989,9.1999,-.1364;1.2508,10.6849,-.1246;2.4921,11.3878,.2058;4.8838,8.4835,-.2111;3.6009,9.2404,-.0637;3.6697,10.6696,.2302;4.9087,11.3487,.2477;7.3922,8.4926,-.1772;6.1386,9.2407,-.2511;6.1366,10.6661,.0527;7.341,11.3368,.1845;9.8243,8.5228,-.1066;8.5815,9.2419,.1251;8.5756,10.6111,.1857;9.8239,11.3264,.2223;12.3016,8.4875,.1077;11.0964,9.2624,-.1332;11.0669,10.697,.0988;12.2728,11.3774,.0907;14.7902,8.5104,.2283;13.5565,9.1603,-.0873;13.5269,10.686,-.1467;14.7697,11.3927,.0904;17.2063,8.5556,.1854;15.9758,9.2539,.2314;15.9815,10.6869,.1477;17.2216,11.3679,.1407;19.6633,8.5193,.2183;18.4222,9.235,.2333;18.423,10.6653,.2478;19.6775,11.363,.2336;.0138,12.7627,.0769;-1.1793,13.5105,.1997;-1.191,14.9122,.1233;.0025,15.6322,-.2788;2.5059,12.7794,.219;1.2731,13.4497,-.1902;1.2813,14.9508,-.2225;2.4913,15.6274,.2088;4.9274,12.7669,.3227;3.7072,13.4838,.2995;3.6964,14.9139,.3075;4.9258,15.616,.2697;7.365,12.7487,.2936;6.153,13.4742,.3063;6.1628,14.8876,.2768;7.3992,15.55,.2157;9.8235,12.7181,.2642;8.5841,13.4398,.313;8.5864,14.8351,.2635;9.8077,15.5099,-.1663;12.2928,12.7616,.207;11.0522,13.377,.2459;11.0643,14.7912,-.0172;12.3014,15.5594,.1843;14.7397,12.7933,.1201;13.5356,13.4757,.2156;13.5124,14.9041,.2504;14.7715,15.6344,.2342;17.2589,12.8137,-.0505;16.0007,13.5582,-.0858;16.0067,14.9704,.2823;17.2409,15.6367,.2908;19.702,12.7888,.2472;18.4967,13.5071,.2115;18.4839,14.9078,.2444;19.7049,15.6038,.2111;.0186,17.0819,-.1918;-1.2387,17.75,.1031;-1.2216,19.1556,.1288;.0145,19.8412,.0906;2.4767,17.03,.2137;1.2873,17.7727,.0455;1.2719,19.1515,.0875;2.5038,19.8531,.1588;4.8941,17.0097,.1847;3.6936,17.737,.2269;3.7109,19.1471,.1375;4.9404,19.862,.1137;7.4244,16.9708,-.1743;6.1395,17.7122,-.1675;6.1563,19.1779,-.0537;7.3864,19.8441,-.0357;9.8385,16.9939,.0006;8.6557,17.7318,-.0025;8.6405,19.1256,.0071;9.8673,19.8332,.1059;12.2971,16.9883,-.1121;11.0332,17.7143,.0186;11.0797,19.1237,.0528;12.314,19.838,.0498;14.7908,17.0239,.1199;13.559,17.7292,-.2326;13.5395,19.1771,-.0453;14.7479,19.8696,.0122;17.2395,17.0444,.2593;16.0007,17.7388,.1949;16.0027,19.1643,.0474;17.212,19.8481,.0085;19.6783,17.0308,.1708;18.462,17.7485,.1955;18.4424,19.1553,.1219;19.6713,19.8696,.1321;-.0997,16.3509,-1.5044;6.8178,17.247,-1.4502;12.9682,17.3196,-1.4782;1.3361,14.1035,-1.3809;10.3877,14.8699,-1.2972;16.6571,13.6121,-1.4047;1.274,9.9273,-1.4037;6.853,8.8229,-1.4815;13.5612,9.864,-1.343;4.2201,8.9114,-1.3825;10.4144,8.8702,-1.3889;17.8456,6.8162,-1.3715;-1.8632,2.5175,-1.3714;5.5233,2.5092,-1.3597;14.1503,2.5156,-1.3119;1.2903,1.5067,-1.3319;8.7545,1.0237,-1.5717;16.623,.4822,-1.4446;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="58">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.040105880222e-2" y3="-4.316325574564e-2" z3="1.107892984954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188984565939e0" y3="6.691450351325e-1" z3="9.207253587873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.182245942438e0" y3="2.103804883400e0" z3="-1.468782891932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.548870505393e-2" y3="2.875924383086e0" z3="9.015724948262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519805032534e0" y3="-1.894902819957e-2" z3="1.179468446145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265114768690e0" y3="6.638252991618e-1" z3="-1.028229360718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276175809860e0" y3="2.189935676734e0" z3="-9.131321016165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528578231378e0" y3="2.847178111022e0" z3="2.548960760176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.964916776726e0" y3="-3.084701884628e-3" z3="1.698986165801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719437535150e0" y3="6.920159753139e-1" z3="1.647898445809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705391683860e0" y3="2.116836792152e0" z3="2.005003830380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926495369414e0" y3="2.850118228278e0" z3="-4.383849416963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386738022375e0" y3="-3.132251334311e-2" z3="5.147486503536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194678461156e0" y3="6.637404566213e-1" z3="8.993516656693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208873214651e0" y3="2.104445291112e0" z3="-1.649807954310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.437185572006e0" y3="2.847104096585e0" z3="1.106522881252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882211105974e0" y3="-2.260400106196e-2" z3="1.585507934969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646053602257e0" y3="6.941196132051e-1" z3="-2.383328897773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634328551072e0" y3="2.138600127694e0" z3="1.921786329167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856166549045e0" y3="2.848060630447e0" z3="3.667084027130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230069094569e1" y3="-2.911956244506e-2" z3="2.004238903477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106898168379e1" y3="6.885572011627e-1" z3="2.497197829268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107365065217e1" y3="2.143075928618e0" z3="3.331062466025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226259270462e1" y3="2.865452561759e0" z3="2.357552398307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471451751415e1" y3="5.226584130601e-3" z3="4.142920734104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351177911856e1" y3="6.701700064465e-1" z3="1.632628816507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347568403610e1" y3="2.117205404239e0" z3="-6.418054665318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475820701256e1" y3="2.872346140496e0" z3="-7.632412529568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724576174497e1" y3="1.319602521072e-2" z3="-2.090813533371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593108754298e1" y3="7.640169897167e-1" z3="-1.778703207775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600044857498e1" y3="2.165290549256e0" z3="1.636065126831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719760817065e1" y3="2.844092628786e0" z3="2.291761538019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969423264996e1" y3="1.490446183511e-2" z3="1.182821246452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846798711223e1" y3="7.502558327246e-1" z3="9.596300124832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842102673225e1" y3="2.119565966993e0" z3="1.779654657107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964825847310e1" y3="2.850553580993e0" z3="-6.933494037114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.373795472929e-2" y3="4.242460255501e0" z3="1.787880904618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216049330743e0" y3="4.960164982329e0" z3="1.949847500732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204572438797e0" y3="6.386175269086e0" z3="2.602668262113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.551355103800e-2" y3="7.095196887319e0" z3="2.226779560529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506199046217e0" y3="4.256242237644e0" z3="3.206603534064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271498776975e0" y3="4.954314359736e0" z3="2.528524817945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244617151784e0" y3="6.357524398929e0" z3="2.297695798564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.460902491279e0" y3="7.106138903580e0" z3="2.542410936174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942694740622e0" y3="4.274129488575e0" z3="2.263929660713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725237039879e0" y3="4.973178585895e0" z3="3.374020596334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716107298487e0" y3="6.395832993436e0" z3="2.941640187296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915732597878e0" y3="7.074622777282e0" z3="1.574124887371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404490916016e0" y3="4.247201763712e0" z3="1.946188395394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160967824281e0" y3="4.948175565972e0" z3="2.366743950474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153598184462e0" y3="6.376208734805e0" z3="2.103049406640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368907593542e0" y3="7.064576670830e0" z3="8.478025285576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848294289454e0" y3="4.268159955251e0" z3="3.657485980138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621959028356e0" y3="4.967983852347e0" z3="2.814793636597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600995557283e0" y3="6.387605928670e0" z3="1.843330331999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838494044935e0" y3="7.084712582534e0" z3="1.408854054940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228245509765e1" y3="4.273796706232e0" z3="2.560334162641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106811354487e1" y3="4.988106449602e0" z3="3.168813658129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104440904518e1" y3="6.406533854414e0" z3="2.493937661551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229057066785e1" y3="7.122690347327e0" z3="2.641705644904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473835537743e1" y3="4.303054824810e0" z3="2.169641005825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352202451235e1" y3="4.998121718338e0" z3="2.887598164352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352662096278e1" y3="6.407210003193e0" z3="3.362447362367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475958940513e1" y3="7.099048250487e0" z3="2.910758331652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722464756803e1" y3="4.276502612446e0" z3="1.892858092851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597323836005e1" y3="4.987297571058e0" z3="2.166494769960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596516513164e1" y3="6.388092717885e0" z3="1.811483557551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717132871568e1" y3="7.135030099531e0" z3="-1.341057617375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968098100157e1" y3="4.279441839728e0" z3="1.441772948719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844285734030e1" y3="4.955928386213e0" z3="1.511046273244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849011861471e1" y3="6.380640308503e0" z3="-1.476523902425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969901050415e1" y3="7.109174568117e0" z3="1.748462904197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.297020834951e-2" y3="8.492545038592e0" z3="1.020101621938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218233240478e0" y3="9.224861167982e0" z3="1.859523535519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214018566243e0" y3="1.066478670115e1" z3="1.829841668364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.778309535008e-3" y3="1.139177105321e1" z3="9.267639439437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.404983797886e0" y3="8.495341891640e0" z3="2.805399197954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198907505711e0" y3="9.199882195642e0" z3="-1.364125789701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250766873132e0" y3="1.068491523199e1" z3="-1.246308854463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492068794508e0" y3="1.138784306675e1" z3="2.057998917205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.883751490552e0" y3="8.483520943818e0" z3="-2.110590566252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.600871609135e0" y3="9.240370472211e0" z3="-6.372983673852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.669688895480e0" y3="1.066955880506e1" z3="2.301523235085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908712167178e0" y3="1.134874496061e1" z3="2.476916704998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392153433484e0" y3="8.492637728656e0" z3="-1.771955599904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138628015729e0" y3="9.240708035526e0" z3="-2.511387036115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136565142243e0" y3="1.066608090951e1" z3="5.269653528889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.340961338987e0" y3="1.133676410726e1" z3="1.845234045760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824322462246e0" y3="8.522762258453e0" z3="-1.065656019322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581532514326e0" y3="9.241891410798e0" z3="1.251436855899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.575610556205e0" y3="1.061114674465e1" z3="1.856983960268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823894264298e0" y3="1.132638978263e1" z3="2.223292209062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230162674113e1" y3="8.487509322160e0" z3="1.076565864541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109643544103e1" y3="9.262372024874e0" z3="-1.332159153686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106694213590e1" y3="1.069700412625e1" z3="9.880163734692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227275496702e1" y3="1.137741511006e1" z3="9.067530644641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479017268973e1" y3="8.510406852439e0" z3="2.283075412676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355653415338e1" y3="9.160288322197e0" z3="-8.728931861950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352694279248e1" y3="1.068602596852e1" z3="-1.466954868154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476970693762e1" y3="1.139273314647e1" z3="9.041122213247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720627420747e1" y3="8.555619272576e0" z3="1.854393037395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597579412822e1" y3="9.253884892831e0" z3="2.313633909252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598150813994e1" y3="1.068687441759e1" z3="1.476525720564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722164097698e1" y3="1.136794231327e1" z3="1.406952836861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966334415781e1" y3="8.519327033444e0" z3="2.182699671968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842219316536e1" y3="9.235023660873e0" z3="2.332523685274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842304733159e1" y3="1.066534199330e1" z3="2.478346732375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967750629096e1" y3="1.136295193229e1" z3="2.336102199476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.384573289782e-2" y3="1.276270738706e1" z3="7.694088149674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.179296263085e0" y3="1.351054725358e1" z3="1.997411000616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191030250967e0" y3="1.491218013642e1" z3="1.233092910253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.528259881563e-3" y3="1.563223268028e1" z3="-2.788357906175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505899527039e0" y3="1.277936611245e1" z3="2.190479128788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273144234717e0" y3="1.344971498029e1" z3="-1.902047534601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281292885563e0" y3="1.495080190992e1" z3="-2.224911665834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491272177919e0" y3="1.562742907483e1" z3="2.088157377023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927400625686e0" y3="1.276691759849e1" z3="3.227491643997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707220550515e0" y3="1.348383398081e1" z3="2.995063702016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696350603438e0" y3="1.491385909051e1" z3="3.075234176300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925790339552e0" y3="1.561602708789e1" z3="2.696976246880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364999787458e0" y3="1.274870513549e1" z3="2.935619951846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153034934242e0" y3="1.347419782927e1" z3="3.062848204104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162758684003e0" y3="1.488764191281e1" z3="2.767785174391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399160707631e0" y3="1.555002424256e1" z3="2.156945341210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.823515385796e0" y3="1.271809048674e1" z3="2.642004612053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584072157405e0" y3="1.343976515696e1" z3="3.130168969807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586379838540e0" y3="1.483505596316e1" z3="2.634819852766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807698567474e0" y3="1.550990856675e1" z3="-1.663216350348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229280729723e1" y3="1.276159092347e1" z3="2.069882808741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105217130156e1" y3="1.337702137490e1" z3="2.458903884253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106431674318e1" y3="1.479121101568e1" z3="-1.719030592820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230143490976e1" y3="1.555935572816e1" z3="1.843392056766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473970341477e1" y3="1.279327521886e1" z3="1.201324259979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353556461389e1" y3="1.347568161749e1" z3="2.156176018603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351236968482e1" y3="1.490407324943e1" z3="2.504048788782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477145180525e1" y3="1.563436190591e1" z3="2.341733627052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725894753223e1" y3="1.281374043916e1" z3="-5.053266096949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600065414965e1" y3="1.355824310166e1" z3="-8.577645079605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600669865100e1" y3="1.497043509840e1" z3="2.823286031692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724086655296e1" y3="1.563667513741e1" z3="2.907762941161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970202828291e1" y3="1.278881437681e1" z3="2.472215737002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849668061491e1" y3="1.350706131916e1" z3="2.114734562733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848389510937e1" y3="1.490780266250e1" z3="2.443510282801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970486119961e1" y3="1.560375788148e1" z3="2.110729545820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.860667650422e-2" y3="1.708189963708e1" z3="-1.918242780400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238677018154e0" y3="1.775002067898e1" z3="1.030508922817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221644645692e0" y3="1.915559162986e1" z3="1.288311644675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.450768158768e-2" y3="1.984115530482e1" z3="9.064746087071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476681384498e0" y3="1.703004015566e1" z3="2.137018822751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287259590960e0" y3="1.777271114724e1" z3="4.553591313552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271939996617e0" y3="1.915147684868e1" z3="8.746675614690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503829463144e0" y3="1.985308734601e1" z3="1.587766631394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894114968177e0" y3="1.700967893774e1" z3="1.846909137878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693604381136e0" y3="1.773700809042e1" z3="2.268640980164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710904362868e0" y3="1.914712800082e1" z3="1.374926566528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940377299918e0" y3="1.986203584366e1" z3="1.136872286903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424414228699e0" y3="1.697079767352e1" z3="-1.743337627155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.139511788752e0" y3="1.771216031781e1" z3="-1.674790917559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156276273502e0" y3="1.917792380206e1" z3="-5.365863082018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386434223503e0" y3="1.984413764818e1" z3="-3.572544198013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838465334476e0" y3="1.699385080146e1" z3="5.797060878772e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655742988585e0" y3="1.773180289961e1" z3="-2.469617889431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640527626572e0" y3="1.912555417826e1" z3="7.132087873457e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867254939526e0" y3="1.983324024912e1" z3="1.058994185218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710614187e1" y3="1.698829319901e1" z3="-1.120644876791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103319033063e1" y3="1.771433018458e1" z3="1.864573011777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107969576978e1" y3="1.912366560746e1" z3="5.276270587058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231398644909e1" y3="1.983801638933e1" z3="4.981823590283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479078839307e1" y3="1.702394688474e1" z3="1.198644102168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355895605692e1" y3="1.772922869393e1" z3="-2.325828627090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353954014700e1" y3="1.917705907216e1" z3="-4.534604999303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474786019739e1" y3="1.986960366653e1" z3="1.215062195208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723947226971e1" y3="1.704436267613e1" z3="2.592962066609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600068220345e1" y3="1.773875369246e1" z3="1.948727005678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600270691209e1" y3="1.916431228363e1" z3="4.743089640318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721202364996e1" y3="1.984808278194e1" z3="8.494680051097e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967830770368e1" y3="1.703075937245e1" z3="1.708438026150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846202319643e1" y3="1.774845134426e1" z3="1.955069607186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844243106421e1" y3="1.915529773667e1" z3="1.219044809893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967126531943e1" y3="1.986959571375e1" z3="1.321324406972e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.972852362539e-2" y3="1.635090169425e1" z3="-1.504404083339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.817761370627e0" y3="1.724703336894e1" z3="-1.450150985530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.296819757480e1" y3="1.731964871883e1" z3="-1.478223032775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.336119201178e0" y3="1.410346399206e1" z3="-1.380896187457e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.038766725425e1" y3="1.486986515468e1" z3="-1.297238778221e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665713132545e1" y3="1.361213030219e1" z3="-1.404694496222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.274003684770e0" y3="9.927282621560e0" z3="-1.403650693668e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.853035553634e0" y3="8.822919673902e0" z3="-1.481525594983e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356115711635e1" y3="9.863987700771e0" z3="-1.343011231386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.220085561165e0" y3="8.911364676426e0" z3="-1.382547498579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041438848708e1" y3="8.870235872634e0" z3="-1.388931847758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784557993263e1" y3="6.816200094250e0" z3="-1.371534313712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.863240862810e0" y3="2.517463954940e0" z3="-1.371352365723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.523316681437e0" y3="2.509205754488e0" z3="-1.359686045120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.415025824837e1" y3="2.515596623121e0" z3="-1.311943776098e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290306977407e0" y3="1.506698009686e0" z3="-1.331851136380e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.754528598017e0" y3="1.023726000746e0" z3="-1.571670188048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662303039706e1" y3="4.821661048432e-1" z3="-1.444612616519e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0104,-.0432,.1108;-1.189,.6691,.0921;-1.1822,2.1038,-.1469;.0155,2.8759,.0902;2.5198,-.0189,.1179;1.2651,.6638,-.1028;1.2762,2.1899,-.0913;2.5286,2.8472,.2549;4.9649,-.0031,.1699;3.7194,.692,.1648;3.7054,2.1168,.2005;4.9265,2.8501,-.0438;7.3867,-.0313,.0515;6.1947,.6637,.0899;6.2089,2.1044,-.165;7.4372,2.8471,.1107;9.8822,-.0226,.1586;8.6461,.6941,-.2383;8.6343,2.1386,.1922;9.8562,2.8481,.3667;12.3007,-.0291,.2004;11.069,.6886,.2497;11.0737,2.1431,.3331;12.2626,2.8655,.2358;14.7145,.0052,.0414;13.5118,.6702,.1633;13.4757,2.1172,-.0642;14.7582,2.8723,-.0763;17.2458,.0132,-.2091;15.9311,.764,-.1779;16.0004,2.1653,.1636;17.1976,2.8441,.2292;19.6942,.0149,.1183;18.468,.7503,.096;18.421,2.1196,.178;19.6483,2.8506,-.0693;.0237,4.2425,.1788;-1.216,4.9602,.195;-1.2046,6.3862,.2603;.0155,7.0952,.2227;2.5062,4.2562,.3207;1.2715,4.9543,.2529;1.2446,6.3575,.2298;2.4609,7.1061,.2542;4.9427,4.2741,.2264;3.7252,4.9732,.3374;3.7161,6.3958,.2942;4.9157,7.0746,.1574;7.4045,4.2472,.1946;6.161,4.9482,.2367;6.1536,6.3762,.2103;7.3689,7.0646,.0848;9.8483,4.2682,.3657;8.622,4.968,.2815;8.601,6.3876,.1843;9.8385,7.0847,.1409;12.2825,4.2738,.256;11.0681,4.9881,.3169;11.0444,6.4065,.2494;12.2906,7.1227,.2642;14.7384,4.3031,.217;13.522,4.9981,.2888;13.5266,6.4072,.3362;14.7596,7.099,.2911;17.2246,4.2765,.1893;15.9732,4.9873,.2166;15.9652,6.3881,.1811;17.1713,7.135,-.1341;19.681,4.2794,.1442;18.4429,4.9559,.1511;18.4901,6.3806,-.1477;19.699,7.1092,.1748;-.033,8.4925,.102;-1.2182,9.2249,.186;-1.214,10.6648,.183;.0018,11.3918,.0927;2.405,8.4953,.2805;1.1989,9.1999,-.1364;1.2508,10.6849,-.1246;2.4921,11.3878,.2058;4.8838,8.4835,-.2111;3.6009,9.2404,-.0637;3.6697,10.6696,.2302;4.9087,11.3487,.2477;7.3922,8.4926,-.1772;6.1386,9.2407,-.2511;6.1366,10.6661,.0527;7.341,11.3368,.1845;9.8243,8.5228,-.1066;8.5815,9.2419,.1251;8.5756,10.6111,.1857;9.8239,11.3264,.2223;12.3016,8.4875,.1077;11.0964,9.2624,-.1332;11.0669,10.697,.0988;12.2728,11.3774,.0907;14.7902,8.5104,.2283;13.5565,9.1603,-.0873;13.5269,10.686,-.1467;14.7697,11.3927,.0904;17.2063,8.5556,.1854;15.9758,9.2539,.2314;15.9815,10.6869,.1477;17.2216,11.3679,.1407;19.6633,8.5193,.2183;18.4222,9.235,.2333;18.423,10.6653,.2478;19.6775,11.363,.2336;.0138,12.7627,.0769;-1.1793,13.5105,.1997;-1.191,14.9122,.1233;.0025,15.6322,-.2788;2.5059,12.7794,.219;1.2731,13.4497,-.1902;1.2813,14.9508,-.2225;2.4913,15.6274,.2088;4.9274,12.7669,.3227;3.7072,13.4838,.2995;3.6964,14.9139,.3075;4.9258,15.616,.2697;7.365,12.7487,.2936;6.153,13.4742,.3063;6.1628,14.8876,.2768;7.3992,15.55,.2157;9.8235,12.7181,.2642;8.5841,13.4398,.313;8.5864,14.8351,.2635;9.8077,15.5099,-.1663;12.2928,12.7616,.207;11.0522,13.377,.2459;11.0643,14.7912,-.0172;12.3014,15.5594,.1843;14.7397,12.7933,.1201;13.5356,13.4757,.2156;13.5124,14.9041,.2504;14.7715,15.6344,.2342;17.2589,12.8137,-.0505;16.0007,13.5582,-.0858;16.0067,14.9704,.2823;17.2409,15.6367,.2908;19.702,12.7888,.2472;18.4967,13.5071,.2115;18.4839,14.9078,.2444;19.7049,15.6038,.2111;.0186,17.0819,-.1918;-1.2387,17.75,.1031;-1.2216,19.1556,.1288;.0145,19.8412,.0906;2.4767,17.03,.2137;1.2873,17.7727,.0455;1.2719,19.1515,.0875;2.5038,19.8531,.1588;4.8941,17.0097,.1847;3.6936,17.737,.2269;3.7109,19.1471,.1375;4.9404,19.862,.1137;7.4244,16.9708,-.1743;6.1395,17.7122,-.1675;6.1563,19.1779,-.0537;7.3864,19.8441,-.0357;9.8385,16.9939,.0006;8.6557,17.7318,-.0025;8.6405,19.1256,.0071;9.8673,19.8332,.1059;12.2971,16.9883,-.1121;11.0332,17.7143,.0186;11.0797,19.1237,.0528;12.314,19.838,.0498;14.7908,17.0239,.1199;13.559,17.7292,-.2326;13.5395,19.1771,-.0453;14.7479,19.8696,.0122;17.2395,17.0444,.2593;16.0007,17.7388,.1949;16.0027,19.1643,.0474;17.212,19.8481,.0085;19.6783,17.0308,.1708;18.462,17.7485,.1955;18.4424,19.1553,.1219;19.6713,19.8696,.1321;-.0997,16.3509,-1.5044;6.8178,17.247,-1.4502;12.9682,17.3196,-1.4782;1.3361,14.1035,-1.3809;10.3877,14.8699,-1.2972;16.6571,13.6121,-1.4047;1.274,9.9273,-1.4037;6.853,8.8229,-1.4815;13.5612,9.864,-1.343;4.2201,8.9114,-1.3825;10.4144,8.8702,-1.3889;17.8456,6.8162,-1.3715;-1.8632,2.5175,-1.3714;5.5233,2.5092,-1.3597;14.1503,2.5156,-1.3119;1.2903,1.5067,-1.3319;8.7545,1.0237,-1.5717;16.623,.4822,-1.4446;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35897.3761237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9141037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6914495</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-38970.5514895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35491.6544780</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7920777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.9496935</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1072562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9463699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.5396279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1849401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2220452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1492486</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1765508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2482840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2508663</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1173739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8918086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1282015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0483031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1237186</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3023048</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7872120</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2529419</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8354102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3441943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2780270</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1139581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3455808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2746040</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0197659</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4075197</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2557165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9244015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5434552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2399367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8671788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6787530</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2205116</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8524006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7345145</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2207603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8337722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7845347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2181956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8392349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7877579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2239828</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8327317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8195004</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2219954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8414314</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8274996</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2239009</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8427878</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8350153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2233506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8436227</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8412472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2228857</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8444578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8471969</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2226815</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8450382</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8491739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2227181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8456367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8511093</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2227494</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.844609</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.207540910430e-1 3.403910692858e-1 -3.533334345447e-1 -1.684966166358e-3 2.244527800218e-1 -2.342640259065e-2 2.768067892688e-1 2.678370727943e-1 -3.748245617777e-1 5.990488450396e-1 -1.911893412849e-2 2.927129009486e-1 6.296614890998e-2 3.054370238020e-1 1.826495683784e-1 4.156045716156e-2 1.128752962377e0 -5.765010258270e-1 8.992219097950e-2 -5.821408062394e-1 8.617975737975e-1 -3.166590269970e-1 -4.877423885894e-2 -5.838648272495e-2 -4.512214516164e-1 3.736036938881e-2 -2.135125144094e-1 9.102192397521e-2 5.029536848289e-1 -7.794616826974e-2 -2.701866292883e-1 -1.795265053220e-1 -1.962435260442e-1 -9.453592079573e-2 9.595252049020e-2 -1.902323629250e-1 5.417253489673e-2 1.816563007761e-1 -2.685621450715e-1 -8.913264908528e-2 2.017666766793e-1 -7.953216805119e-2 5.069493808414e-1 1.539222562335e-1 9.565598814617e-2 -9.266475626304e-2 -1.465600035987e-1 1.611724832694e-2 3.496100178764e-2 1.559942356590e-1 
-9.660412367081e-2 2.055430847275e-1 6.780539331460e-1 5.507238840806e-1 1.031851334683e-1 -1.602601495384e-1 -1.705065910795e-1 -2.633076766453e-1 -2.269265287129e-3 -1.007938094706e-1 -4.254711002575e-1 2.148680649332e-1 1.299034809618e-1 6.912982490903e-2 9.531005059275e-2 1.455422392328e-1 -1.647068707528e-1 -4.758495272634e-1 -1.201662918411e-1 1.256447620773e-1 -1.147249455482e-1 -1.452471301766e-1 7.485694938743e-2 -8.504783790720e-3 -3.385705447899e-2 -4.804171532412e-2 4.635912751726e-1 -2.244364501061e-1 2.969029350575e-1 1.263683863721e-1 5.294531066384e-2 3.483675120619e-1 7.272476979922e-1 1.027462174826e0 -3.149984813348e-1 3.553202496326e-1 -1.868981312719e-1 1.148045597145e0 -3.043337819095e-1 -3.796984777937e-1 -2.062665194857e-1 2.041433708589e-1 -1.346909898660e-1 -2.062446002060e-1 -1.938351441294e-1 6.337411977271e-2 -3.741995351735e-1 -6.203236678868e-2 3.654008336898e-2 -4.327740999066e-2 -4.339274404244e-1 -1.252698785666e-2 2.582170563588e-1 -8.774417594738e-2 -1.219414313236e-1 
-2.493583810928e-1 7.967491967891e-2 -2.911268156418e-1 -1.862111236334e-1 1.324684481358e-2 2.084799673384e-1 -1.714645335278e-1 2.168797008082e-1 -9.993969194600e-3 -4.923897366526e-1 2.293018997498e-1 -8.360975142167e-2 -2.183976927294e-1 -2.946261477707e-1 4.561345962371e-2 6.600494129680e-2 2.229971262155e-1 -2.693349486457e-2 -2.369919076031e-1 4.968218303145e-1 1.055356064516e-2 7.241200506048e-2 1.864412504885e-1 1.992134528253e-1 4.069304926646e-2 1.493976007091e-1 5.082882953997e-1 -1.340223786416e-1 1.054351344328e-1 1.818395610402e-1 6.019986321789e-2 1.148322581945e-2 1.114358101217e-1 -1.211191248304e-1 -4.037714326402e-2 -6.114458166530e-2 2.342936478189e-1 -2.304180589191e-1 -2.785107316480e-1 1.974925761624e-2 -3.982698070111e-2 2.224743047258e-1 1.833271448168e-1 4.399916712571e-1 -9.869554848835e-2 7.696004507460e-2 9.675485362794e-2 -1.524528010255e-1 2.792172699415e-1 -4.261859960287e-1 3.685917530878e-1 -3.571152405146e-2 -1.370291326841e-1 -1.921631694316e-1 -2.107473025020e-1 
1.049354728800e-1 6.934851978052e-2 1.064479352870e-1 -3.563520362162e-1 1.120116839627e-1 -1.870156030012e-1 -1.404183310841e-1 2.066191185119e-1 -9.587206612330e-2 3.678352993738e-2 3.366427825804e-1 -1.840372492048e-1 -3.488591727428e-1 1.994788347359e-1 6.382854188699e-2 -7.055664144533e-2 1.007987593795e-1 -1.623585538144e-1 8.601349644583e-3 1.029461271523e-1 2.151094596695e-1 1.699643042168e-1 9.870635187583e-2 3.091735335106e-1 -2.135427994795e-1 -2.944681225723e-1 -1.140355623797e-1 -1.762699340740e-1 -6.951304764730e-2 2.478198322449e-1 -7.953052908128e-2 4.089249415383e-1 -1.658280133606e-1 2.303452999667e-1 6.936999092685e-2 1.714598055054e-1 -3.471647050707e-2 -1.869423238908e-1 -4.145526270844e-2 -7.946096814983e-3 1.714679767611e-2 2.189931526212e-1 1.279805363674e-1 3.101661539512e-1 2.157889696521e-3 2.697229639643e-1 4.704951181522e-1 -1.881022275074e-1 -1.091300427548e-1 -4.101901642138e-1 -4.585488241571e-1 2.560651328065e-1 3.093577088399e-1 1.850202689622e-1 2.333908340131e-1 
-1.493396906121e-2 -6.343697888927e-2 -5.118229632395e-2 3.079521498896e-1 -4.338711503248e-1 1.038348212394e-1 -6.098068043229e-2 -3.215172805269e-1 -2.895047948287e-1 1.081987200827e-2 -4.030711657908e-1 -2.743868124250e-1 9.918069411417e-3 5.616145573008e-1 -3.744731257818e-1 -1.688280680414e0 4.537690620413e-1 5.262998088528e-2 6.660482853434e-1 -3.804480609346e-1 -3.221672765028e-1 -4.620511550379e-1 -1.498426874390e-1 -2.235158084212e-1 1.354674216266e-2 2.713273316561e-1 5.428580886821e-1 5.310224588908e-1 1.329988149434e0 2.274006494359e-2 1.245727296102e-1 5.430130473743e-1 -7.863947293265e-2 -2.535311808638e-1 -2.468960339358e-2 1.361492106453e-1 -8.059473569886e-2 1.277487372269e-1 -2.318692548857e-1 3.652983122983e-1 2.702859866834e-1 4.569309213685e-2 -7.727870689192e-2 -2.406799806485e-1 -2.639783765234e-1 3.019085039347e-1 5.851888585529e-2 -4.573417091461e-2 -4.373161757207e-2 -5.325566786508e-1 -4.546038238268e-1 1.911773095709e-3 6.434834575168e-1 1.076905374231e-1 -5.870730422671e-2 
4.104775647074e-1 -1.800634992185e-1 -7.390188715367e-3 -1.080336894283e-1 -1.446789368276e-1 -2.867504624298e-2 3.669965487917e-2 2.256229131975e-2 2.475562958784e-1 1.657698776953e-1 -3.795968425595e-1 -6.885996750421e-1 6.136182438292e-2 -8.276536388803e-1 -1.864738465736e-2 1.836289520785e-1 -4.667368668206e-1 2.001063025112e-1 1.429634088750e-1 7.785107857027e-2 -6.229418650401e-2 -3.029518604771e-1 3.212254200075e-1 9.763981946580e-2 1.392471965657e-1 -2.495999995254e-1 -3.221783545986e-1 2.049244956631e-1 1.542983748825e-2 -1.615921583573e-1 -2.361719672309e-2 1.938339831446e-1 3.442524754436e-2 2.381981143294e-1 -1.597566707918e-1 -1.700736685099e-1 -8.862978349239e-3 -2.268239051677e-1 -4.446615754285e-2 -9.759969219015e-2 3.725751770065e-1 -6.245737295913e-1 1.382987651859e-1 -1.893045660276e-1 -1.129060395007e-1 -5.520097422961e-3 3.161186711862e-2 3.756562447459e-2 4.321696635105e-1 6.978989694299e-3 -1.083974645334e-1 1.907230481926e-1 1.174632081766e-1 4.373645219784e-2 -1.171728445686e-1 
2.240411127448e-1 2.474994426985e-1 -3.351679628013e-1 -3.779783547304e-1 3.630532246401e-3 -5.265441871953e-1 -3.953753879664e-1 -2.067925271697e-2 -2.842957275835e-1 -3.623410444390e-1 4.943344525108e-1 -2.356208722442e-1 -1.130710597157e-1 -9.571959261007e-2 -1.743489701152e-1 -6.074331413519e-1 2.512752690048e0 3.571328105015e-1 -1.159380286268e0 5.705929777924e-1 5.358506447377e-2 -4.507791737566e-2 -6.248858402652e-1 -3.421271675390e-1 -8.111472003862e-2 9.358754733139e-2 -2.781588709947e-2 5.685545161772e-3 1.627234827655e-1 -1.057022599329e-1 1.660848266243e-2 -1.772083825005e-1 -5.201441499753e-2 -8.357788138433e-2 1.964039200775e-1 -1.956161048771e-1 1.859164276892e-1 2.577528288479e-1 -3.469403087319e-2 2.468550856253e-3 2.024025432123e-1 -7.292223061399e-2 8.563971635095e-2 1.071077865563e-1 -3.945915922770e-1 3.568235987833e-1 -1.297952727341e-1 4.558866883690e-3 1.710006018465e-1 1.788281206782e-1 3.297471779792e-1 -9.967791430202e-3 8.190958628667e-2 -1.910749946018e-1 1.666599506281e-1 
-2.906705462217e-1 -9.261488204798e-1 9.570628654698e-1 1.142548591587e0 2.638703489627e-1 -2.739857381291e-1 5.995015199980e-1 4.436384178726e-2 6.822714478570e-1 9.087169666172e-1 1.169428600693e0 1.441713858183e-1 4.769591924977e-1 3.442857209203e-1 1.309534054987e-1 -7.303721266610e-1 4.906627766746e-1 3.888767788813e-1 -3.153016005221e-1 -2.263608675137e-1 3.296640224547e-1 -4.909391254768e-2 2.379691108831e-1 4.418602583907e-2 -2.695381777727e-1 4.316013028036e-2 2.578689417401e-2 3.796282538579e-1 2.464764776348e-3 3.086421094567e-1 -6.134558499956e-1 -2.756930636301e-1 6.522840153815e-1 -4.094043807912e-2 -2.155440745643e-1 -1.715466664890e-1 5.529434001023e-1 -2.508867937093e-1 -6.877952358981e-2 -2.202584100215e-2 -1.327225861499e-1 1.048397575081e-1 1.560851188067e-1 -7.964376142758e-2 1.566247152905e-1 1.301232886858e-1 -3.150157698622e-1 -1.327861171063e-1 3.275612234469e-1 1.852215117979e-2 9.129765470730e-2 -1.431961349488e-1 -1.795038849676e-1 4.905821099538e-1 -2.411312488980e-1 
2.122452976928e-1 1.740874587684e-1 -3.268329488098e-2 -1.766180557246e-1 -2.299845522065e-1 9.607319738901e-2 3.166853191552e-1 8.853952842162e-2 3.017626158549e-1 -1.453337164000e-1 1.198122296545e-1 -6.438124391473e-2 -6.983324526105e-1 -4.453143990921e-1 -6.866991870457e-2 -3.003081950238e-1 -2.868574991449e-1 1.069524341142e-1 -3.440443380811e-2 -6.221709242941e-2 -2.147005311831e-3 9.669541769264e-1 2.501853901347e-1 -4.460298927554e-1 7.475535239836e-1 -2.819328892360e-1 -1.998560450804e-2 1.818574803370e-1 1.629651049692e-1 4.428166411880e-1 3.954570800304e-1 -3.826011555282e-1 -1.721347926653e-1 3.492815861847e-2 -3.533714884520e-2 3.314223689090e-2 -3.013238179575e-1 4.408366961462e-1 -7.586239606098e-1 2.587986644258e-1 -9.132648646502e-1 5.020486457166e-1 -6.095018447029e-2 -4.758820679813e-1 4.984592320930e-1 6.109122197129e-1 1.777035766693e-1 -3.042488216644e-1 -2.555925383462e-1 -3.696144277212e-1 1.338993596787e-1 -1.038810955439e-1 1.125925644446e-1 6.021901561097e-3 -2.015516820143e-1 
1.134228489878e-1 -1.813949172381e-1 -7.889430247755e-1 -3.288995599298e-1 -1.198762168080e0 8.346493457471e-1 -3.764304193372e-1 -1.170952577618e-1 -1.973515981216e-1 -4.717527281084e-1 2.480753981909e-1 -2.040762207156e-1 2.301041895632e-2 2.656776551366e-1 2.211380654725e-1 3.871003942648e-1 1.933147139335e-1 5.404760394615e-1 3.487727135348e-1 6.807688595322e-2 2.004177187783e-1 -1.905149870653e-1 3.701702597233e-1 1.777964590079e-1 -9.202151044980e-2 -3.779601212894e-2 -4.049108287893e-1 -5.590237159396e-2 1.429775497850e-1 3.975249614168e-2 1.878926946545e-1 -2.856651701453e-1 -3.347599094913e-3 -2.172715604766e-1 -4.538671129743e-3 -5.803095700980e-2 -3.726386794947e-1 9.702780597334e-2 5.678464089394e-1 4.551068391459e-1 7.733293090005e-2 -2.319528802675e-1 9.162561509304e-2 2.069647607418e-1 2.161996821459e-1 1.181281138254e-1 8.516129187121e-2 -1.379334468469e-1 -1.378707920124e-2 9.546396966170e-3 8.905699163206e-2 7.636131635328e-1 -2.273713594128e-1 -1.088630575648e0 -2.240732495707e-2 
4.383552815086e-1 -5.534628145593e-1 -6.130036062006e-1 5.976592820121e-1 9.819254887743e-1 1.062237699826e0 -3.169500526341e0 3.309495440219e-1 1.588576958408e0 -1.770293510699e0 -2.336697022519e-1 -2.879688635044e0 8.529595247417e-1 3.558696776648e-1 8.636646297106e-2 3.656833195732e-1 -4.339065735376e-1 6.203199191620e-1 -1.670913385859e-1 2.425712755493e-2 5.011858727028e-1 -5.470075888219e-1 -1.804488208337e0 -4.700566357879e-1 -6.570768583188e-1 3.656373417792e-1 1.310494866392e-1 -1.319389462826e-1 -7.781690290581e-2 -4.377708819804e-1 -1.066149408059e-1 -7.273786717339e-2 -2.245334425850e-1 3.902442150256e-2 -2.551627075021e-1 2.538667114401e-2 2.750483268371e-2 -6.580868552976e-1 -2.536984271843e-1 -7.839356575209e-1 3.743419255784e-2 -9.817566499994e-1 -6.418588838917e-1 -2.173517144640e-1 4.379744212072e-1 -3.255126931104e-1 -2.216709357574e-1 -3.585992240360e-1 2.523457992436e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">7.663577631152e-3 -1.765100423000e-1 -1.128601296668e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.169500526341e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.152703794717e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.169500526341e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019053086950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823422260870e-1 5.140790551176e-1 4.619712051259e-1 7.626069419452e-1 4.503577687967e-1 5.100273093190e-1 1.809724736025e-1 4.905117877777e-1 5.055658562907e-2 3.524946513664e-2 3.863029306624e-3 3.119341902713e-2 4.532182007928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016686992112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866549713191e-1 5.121674014347e-1 4.599241916539e-1 7.586784960464e-1 4.499641026245e-1 4.814506705516e-1 1.865737047243e-1 5.181330583314e-1 4.563403586040e-2 2.695792561148e-2 4.567678065896e-3 3.607028054155e-2 4.991047534696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980903420957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.804036732372e-1 5.933795685673e-1 3.749197290060e-1 5.851752562675e-1 3.830671119856e-1 5.588096975826e-1 2.955047071098e-1 5.221866742059e-1 5.134536769380e-2 6.278302950753e-2 5.916842615801e-2 5.895435240066e-2 5.520582723500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030559298535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068194810308e-1 5.051801068592e-1 4.599671787339e-1 7.624650502446e-1 4.766946228313e-1 5.113183055852e-1 1.793451277376e-1 4.696890046919e-1 4.978277761196e-2 3.155504734043e-2 7.769401906277e-3 2.439517464738e-2 4.557801931466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008395008211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858411522249e-1 5.138346580129e-1 4.520581457890e-1 7.496609651403e-1 4.430709599926e-1 5.142639408089e-1 1.860068121285e-1 4.996322946607e-1 4.866368042368e-2 3.401232466498e-2 4.456440143808e-3 2.990668988914e-2 4.698694433188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971375732778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.094502077515e-1 5.776787583598e-1 3.948088977120e-1 6.076635515985e-1 3.955502828366e-1 4.882966849420e-1 2.722409923551e-1 5.586553613217e-1 5.425219084853e-2 5.380120405849e-2 5.242634686570e-2 5.691385301297e-2 4.963740111505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002926573899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995950400679e-1 5.821748658953e-1 3.937908133248e-1 5.961690689167e-1 3.790831530835e-1 4.955232820903e-1 2.923540419138e-1 5.659167348793e-1 5.439864005118e-2 5.416536240031e-2 6.899940847659e-2 7.021444704621e-2 5.054171575352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020102502941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871702951626e-1 5.131767377634e-1 4.637619405686e-1 7.666228301063e-1 4.621990457551e-1 4.977580515844e-1 1.841919445245e-1 4.839103063563e-1 4.756748019753e-2 3.195250533003e-2 5.339643788957e-3 2.884525461243e-2 4.760646719067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992680216300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713241231314e-1 5.218913841456e-1 4.524548668419e-1 7.527766217386e-1 4.268753330761e-1 5.043861660301e-1 1.800364753998e-1 5.173705982841e-1 4.836022458462e-2 3.293229836651e-2 2.324519577167e-3 3.495972831603e-2 4.698787680832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994119642615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739402693312e-1 5.215616765137e-1 4.420225063885e-1 7.490253036614e-1 4.477258334276e-1 5.032495140666e-1 1.812525424417e-1 5.084038815045e-1 4.638877619197e-2 3.354569154748e-2 2.991016903162e-3 3.534662137053e-2 4.866600926702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003082832090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885365255201e-1 5.158100242623e-1 4.358037844422e-1 7.389400689531e-1 4.755174147298e-1 5.145818300504e-1 1.826645463325e-1 4.848494316290e-1 4.674187786033e-2 3.518307163269e-2 6.060970404100e-3 2.920684019277e-2 4.918644608108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971551737034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900164326134e-1 5.881406641537e-1 3.869993885285e-1 5.736254746016e-1 3.934947845396e-1 5.529655738135e-1 2.862143741150e-1 5.275352121903e-1 4.916128676298e-2 5.765309686962e-2 6.287901687014e-2 5.065186528441e-2 5.221456669137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013637535359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976260991090e-1 5.199127302410e-1 4.575145450024e-1 7.347210142395e-1 4.709497672722e-1 5.083746084054e-1 1.686689358110e-1 4.942930706485e-1 4.723692429547e-2 3.326588883952e-2 5.858872098716e-3 2.734174777894e-2 4.787333161774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019216397218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896472186755e-1 5.106219780834e-1 4.602045026405e-1 7.567500709178e-1 4.517813381896e-1 4.803500103260e-1 1.902533804623e-1 5.171759225952e-1 4.519498653851e-2 2.521342576509e-2 4.857748543128e-3 3.592142187284e-2 5.124439260837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984704965918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857804359583e-1 5.917399543058e-1 3.825549007773e-1 5.846143622414e-1 3.768330804673e-1 5.519438805729e-1 2.986340970965e-1 5.216035676210e-1 5.190058954585e-2 6.379488159270e-2 5.922290529866e-2 6.033776548709e-2 5.574454495357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025055368701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057137104180e-1 5.018224931412e-1 4.386591513738e-1 7.514737118965e-1 4.741915879868e-1 5.108447314554e-1 1.937115313464e-1 4.839088328077e-1 4.849627825246e-2 3.462511212045e-2 6.399497434567e-3 2.607903279891e-2 4.912969766905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005451722882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005867762315e-1 5.202711259906e-1 4.550756084982e-1 7.290439062331e-1 4.883774244120e-1 5.032711769222e-1 1.688565255055e-1 4.807797717544e-1 4.503851975351e-2 3.211705882018e-2 8.267974104960e-3 2.593359419311e-2 4.783226046276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007130278422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.514658212974e-1 6.088996852863e-1 3.811512033986e-1 5.606280052837e-1 3.641257912123e-1 5.081362428914e-1 3.434275947479e-1 5.425595156406e-1 5.032064740517e-2 8.125762436754e-2 8.258346438450e-2 8.785823580301e-2 4.471644670408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971780977937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964581875187e-1 5.387609821443e-1 5.042179546765e-1 6.562998019311e-1 4.476239145652e-1 4.681488591230e-1 1.789762079430e-1 5.127080557668e-1 4.739734999895e-2 2.314789503519e-2 1.615798954360e-2 3.766571014971e-2 4.421806954106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000295378863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806615952218e-1 5.156837911721e-1 4.452570483928e-1 7.587172806356e-1 4.477111574931e-1 5.045450137113e-1 1.837071847686e-1 5.004513140040e-1 4.859630386424e-2 3.247413206172e-2 3.658339354754e-3 3.090540469461e-2 4.792681348869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991024720963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742416942836e-1 5.213958802080e-1 4.435922943010e-1 7.468893355743e-1 4.381336691988e-1 5.113620432581e-1 1.782193016959e-1 5.108700206768e-1 4.818353274891e-2 3.237357370916e-2 2.157888505467e-3 3.656361459366e-2 4.704187220941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003461260965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876089532544e-1 5.119473002813e-1 4.436666526902e-1 7.648802176446e-1 4.547516617169e-1 4.922245437823e-1 1.816319947453e-1 5.031610367885e-1 4.472864566783e-2 3.097011684702e-2 3.060887627726e-3 3.457436425819e-2 5.025488566044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986715812686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788954287206e-1 5.213202563040e-1 4.446021350840e-1 7.343014132094e-1 4.498179775832e-1 5.026461011513e-1 1.792607699086e-1 5.094026395918e-1 4.549682143169e-2 3.455892425573e-2 2.465825633298e-3 3.513435524265e-2 4.881316457013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014981216239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917098451319e-1 5.094268940026e-1 4.362754637755e-1 7.616103722698e-1 4.736690288613e-1 5.140354066398e-1 1.836979923536e-1 4.830238424346e-1 4.738302315371e-2 3.326437736986e-2 5.460531265873e-3 2.737414532100e-2 4.805029365924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015982341713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905362447870e-1 5.102980953897e-1 4.421847776228e-1 7.496976937422e-1 4.603184795098e-1 5.114244306548e-1 1.897485506474e-1 4.961364214847e-1 4.845934217365e-2 3.538961412009e-2 5.322657028200e-3 2.876747170057e-2 4.769856285256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025785891213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876935296006e-1 5.109550348918e-1 4.695243915700e-1 7.738398002483e-1 4.502820924179e-1 4.713247581491e-1 1.812411423763e-1 5.176837619067e-1 4.580130411181e-2 2.633978981103e-2 4.417530015506e-3 3.641353174502e-2 5.026922436872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978856588710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.045472368812e-1 5.799593759715e-1 3.922064905601e-1 5.856440174189e-1 4.074923117768e-1 5.443402095105e-1 2.829993453107e-1 5.084585124006e-1 4.980977701803e-2 5.833946715569e-2 5.814529577878e-2 5.429932546807e-2 5.261522345952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006914003522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899985251270e-1 5.862901722124e-1 3.827291260230e-1 5.895658229715e-1 3.869882712368e-1 5.479506635949e-1 2.957676351352e-1 5.292039174459e-1 5.084702744248e-2 6.458504174218e-2 6.649281157886e-2 6.123108879760e-2 5.526390021424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975322385001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941625472028e-1 5.834049784247e-1 3.813335171185e-1 5.949677406761e-1 3.953113129945e-1 5.456116343782e-1 2.872015487820e-1 5.142251882515e-1 4.984048740067e-2 6.222622616229e-2 6.015705594330e-2 5.257040392555e-2 5.430974374093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974094926948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917658225013e-1 5.877299520915e-1 3.926012919819e-1 5.711744338540e-1 3.844582229397e-1 5.454175405873e-1 2.984208577259e-1 5.193810922220e-1 5.264760909907e-2 5.860843247971e-2 6.296701012928e-2 5.767103246440e-2 5.125162887174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038314248096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037570276235e-1 5.092399397897e-1 4.855312330308e-1 7.724640172164e-1 4.835341868940e-1 4.659177690425e-1 1.700613686068e-1 4.880854200128e-1 4.653225985414e-2 2.670601600943e-2 9.140928847252e-3 2.869578185905e-2 4.864829930992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997289898063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719027029210e-1 5.195929744973e-1 4.415985015521e-1 7.468339915546e-1 4.460019876145e-1 5.027770861537e-1 1.900967968796e-1 5.086152853260e-1 4.712873784150e-2 3.472903196055e-2 2.147522956994e-3 3.762966468444e-2 4.823561412123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995904047931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748473381548e-1 5.200997903200e-1 4.467840538902e-1 7.492357049403e-1 4.326978886163e-1 5.074978762649e-1 1.807437144621e-1 5.158702951882e-1 4.800444449467e-2 3.463444187387e-2 2.209533958533e-3 3.569935489856e-2 4.757961086894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011853058945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921918545348e-1 5.119820023556e-1 4.463132573581e-1 7.448192082276e-1 4.750174452563e-1 5.128158820669e-1 1.900331966983e-1 4.746020748736e-1 4.984357375404e-2 3.477262164089e-2 6.447329765964e-3 2.812556933189e-2 4.488904308098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013548516827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858756458554e-1 5.133960880061e-1 4.498076252078e-1 7.573201782273e-1 4.632677531997e-1 5.121130027985e-1 1.876332870738e-1 4.804853113528e-1 4.990008749958e-2 3.406515248126e-2 5.774277595619e-3 2.832599850061e-2 4.558410902852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970945900929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846849605930e-1 5.935216305687e-1 3.706674132248e-1 5.794879542848e-1 3.858776772923e-1 5.599698933921e-1 2.847544660381e-1 5.327774653636e-1 5.038372797441e-2 5.958940725291e-2 6.472042757121e-2 5.238719003106e-2 5.212368734204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000252247925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750397097814e-1 5.180706771337e-1 4.521867018701e-1 7.536795347602e-1 4.388456101376e-1 5.090553984700e-1 1.850733481176e-1 5.013993409424e-1 4.974249268075e-2 3.704794655749e-2 2.408358376254e-3 3.246801127294e-2 4.523511782441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001142921332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794037222496e-1 5.160831927286e-1 4.455205943841e-1 7.641622713666e-1 4.476987326817e-1 5.004542205215e-1 1.767837539538e-1 5.067555720787e-1 4.674412602988e-2 3.285537925795e-2 2.515927985303e-3 3.463235648409e-2 4.753307160997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997577453833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780946759390e-1 5.197205595038e-1 4.418435029418e-1 7.558247271745e-1 4.501424173715e-1 5.081883731662e-1 1.725552487877e-1 5.049810644118e-1 4.704957236841e-2 3.522300411926e-2 1.674217512087e-3 3.407279892010e-2 4.820729161709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998498173650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814217767496e-1 5.162299113739e-1 4.454072827430e-1 7.621098173880e-1 4.418106153909e-1 5.072413226269e-1 1.748165018435e-1 5.054267062179e-1 4.801103378626e-2 3.525804005244e-2 2.084427477801e-3 3.198453931335e-2 4.669619868669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995963001929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763729083693e-1 5.206023113012e-1 4.449403692426e-1 7.513436011489e-1 4.439853745904e-1 5.084135324385e-1 1.728585110729e-1 5.092842248212e-1 4.770167057239e-2 3.716321268676e-2 1.730813817757e-3 3.390341831315e-2 4.766305355358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996383529126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822068538245e-1 5.169222317757e-1 4.499052800932e-1 7.617530491044e-1 4.429269327351e-1 5.061856832046e-1 1.684657333551e-1 5.041623946378e-1 4.774608950322e-2 3.445350039831e-2 2.045491168418e-3 3.315229763161e-2 4.645799169418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991902528077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834737853763e-1 5.170961935194e-1 4.344096140005e-1 7.569070067022e-1 4.507460177012e-1 5.176013994695e-1 1.679374414587e-1 4.994559423757e-1 4.900111031108e-2 3.580896900018e-2 1.700240216641e-3 3.172731165508e-2 4.603749629045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981836791967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809242409554e-1 5.213292462823e-1 4.440479757332e-1 7.218373923616e-1 4.421954047581e-1 5.156170651614e-1 1.868031788273e-1 5.020839931169e-1 5.026020983287e-2 3.693247795423e-2 2.347602011469e-3 3.201819084261e-2 4.543981413013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007910231709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913143744031e-1 5.114129049634e-1 4.647707950595e-1 7.468689796881e-1 4.386767636601e-1 4.813776708800e-1 1.858260270398e-1 5.242823501956e-1 4.648249284900e-2 2.664359638885e-2 5.685935989251e-3 3.574836962478e-2 4.881997096711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998499155983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775898921631e-1 5.174681021935e-1 4.411635822761e-1 7.641986236591e-1 4.476868359415e-1 5.056153780396e-1 1.760065449869e-1 5.043242998256e-1 4.718899953303e-2 3.369862222800e-2 1.826721671373e-3 3.427210211707e-2 4.745945134786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993918049156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778524465761e-1 5.191246983140e-1 4.450056897326e-1 7.531684279016e-1 4.402495639789e-1 5.031541598929e-1 1.804782221235e-1 5.119456899983e-1 4.706275490610e-2 3.306237205606e-2 2.603445156007e-3 3.226266488233e-2 4.794791363801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011963117794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908967298578e-1 5.113847047455e-1 4.826301620837e-1 7.441681897210e-1 4.498659100857e-1 4.656141714661e-1 1.895231647730e-1 5.157567847483e-1 4.615925874632e-2 2.559916186870e-2 6.385821608081e-3 3.542140688181e-2 4.855765120782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990610730721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764321786627e-1 5.195250417646e-1 4.439575256351e-1 7.516872150689e-1 4.397418966484e-1 5.100339569054e-1 1.772894747041e-1 5.067468498660e-1 4.800120253595e-2 3.519644970876e-2 2.882471434035e-3 3.243213147712e-2 4.668433630966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993457193185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771756675863e-1 5.198733557317e-1 4.464586419635e-1 7.511732051751e-1 4.405036286609e-1 5.023717137099e-1 1.778007185700e-1 5.141770022710e-1 4.704053455110e-2 3.222176020568e-2 2.327779753687e-3 3.398629843647e-2 4.834688656970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998302397131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772837111571e-1 5.196004783232e-1 4.514906570599e-1 7.560022169447e-1 4.468994370512e-1 4.993072594583e-1 1.763803707554e-1 5.050811104281e-1 4.769199682456e-2 3.271273998052e-2 2.634145996324e-3 3.583653478082e-2 4.738173837072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018291868316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029113062655e-1 5.051320224528e-1 4.713066829824e-1 7.606712990731e-1 4.447264290073e-1 4.786382792580e-1 1.776523852341e-1 5.154349118537e-1 4.630529735849e-2 2.573679903382e-2 6.094529924174e-3 3.569011653206e-2 4.799180934050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994775514681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794944627557e-1 5.180899995309e-1 4.423595921339e-1 7.570825713306e-1 4.470468923708e-1 5.090733945279e-1 1.747311932982e-1 5.050956266917e-1 4.726242454191e-2 3.390198077725e-2 1.855267867305e-3 3.141128885760e-2 4.737081999742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991743024337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808521275996e-1 5.174272656830e-1 4.400556733561e-1 7.562938610723e-1 4.426864481773e-1 5.068898991346e-1 1.763110514600e-1 5.099234219640e-1 4.714034979194e-2 3.195128929984e-2 2.337142290260e-3 3.243088616110e-2 4.744360834692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000538053205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827011470341e-1 5.167398606965e-1 4.545355273771e-1 7.552200655548e-1 4.439176350969e-1 5.000434406761e-1 1.723022284119e-1 5.075357128334e-1 4.775648443997e-2 3.310824567968e-2 2.158114386778e-3 3.701113716570e-2 4.750845385258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020058901082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030550723545e-1 5.044931320307e-1 4.681795172568e-1 7.627186092853e-1 4.518849407655e-1 4.775758537359e-1 1.797699233525e-1 5.123323171713e-1 4.595318239231e-2 2.572861726366e-2 5.328649512318e-3 3.479535385731e-2 4.824373210366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994286453959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772841656912e-1 5.199360741651e-1 4.472836615531e-1 7.518105426200e-1 4.453698323096e-1 5.063947938903e-1 1.754006501782e-1 5.056672264503e-1 4.800939204674e-2 3.500661889556e-2 2.578796599629e-3 3.266807430962e-2 4.687662524930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991406599734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778627096037e-1 5.189595009677e-1 4.368887948066e-1 7.544412433204e-1 4.418865206247e-1 5.113243645788e-1 1.747098770696e-1 5.123284287237e-1 4.718469473029e-2 3.304899354450e-2 1.873391996842e-3 3.308637596007e-2 4.781170380663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993556113532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751206351245e-1 5.200975860159e-1 4.479220195355e-1 7.506714946178e-1 4.391077438473e-1 5.026572162737e-1 1.798665736833e-1 5.129234555390e-1 4.755026949840e-2 3.350307962949e-2 2.706415263483e-3 3.401725176967e-2 4.741237273393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997531542559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749339421952e-1 5.191049393786e-1 4.505665898879e-1 7.500935336071e-1 4.409768170463e-1 5.067449832941e-1 1.850938833496e-1 5.031289701485e-1 4.931475919453e-2 3.596539407702e-2 2.671397818169e-3 3.321274554137e-2 4.572358702053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008489742283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985991165686e-1 5.085669223937e-1 4.699279865871e-1 7.644188167209e-1 4.459241517879e-1 4.734040468765e-1 1.753809142604e-1 5.134935228894e-1 4.647477901251e-2 2.513038703536e-2 5.064147993744e-3 3.400724206223e-2 4.809770809438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997014133130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754989203578e-1 5.197443274657e-1 4.430655945863e-1 7.529878661077e-1 4.478876787039e-1 5.096769831448e-1 1.775766531960e-1 5.049392675007e-1 4.829290877590e-2 3.363476969055e-2 2.323119808770e-3 3.455276800976e-2 4.683327578247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995428379896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786509668584e-1 5.187909859299e-1 4.472240053889e-1 7.593709598522e-1 4.445329672928e-1 5.078212132959e-1 1.719289444149e-1 5.038975753702e-1 4.820489407101e-2 3.398676055608e-2 1.859548039463e-3 3.257587201915e-2 4.658368680739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000076125914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758503082742e-1 5.192731053640e-1 4.420042860061e-1 7.575216965544e-1 4.374413683004e-1 5.050825627605e-1 1.813102673737e-1 5.131574708435e-1 4.704791738565e-2 3.709412889646e-2 1.802305596969e-3 3.425082355441e-2 4.823988500389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996420291185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837194183830e-1 5.160338787950e-1 4.483131571996e-1 7.583093357257e-1 4.471735136860e-1 4.987792747195e-1 1.721360478851e-1 5.054512012372e-1 4.656581224036e-2 3.403030257646e-2 2.287047325370e-3 3.601332936441e-2 4.760797204719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997205299810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795819200954e-1 5.180352204455e-1 4.495104917650e-1 7.568652283012e-1 4.388512392242e-1 5.049472653508e-1 1.757055884231e-1 5.068491747541e-1 4.820304183888e-2 3.405816931940e-2 2.024405902982e-3 3.560123565982e-2 4.697231872934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010445499636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950721111206e-1 5.086508258130e-1 4.337226959062e-1 7.547859642078e-1 4.753754059714e-1 5.176711411192e-1 1.874668481574e-1 4.759736581632e-1 4.816705610421e-2 3.440696333419e-2 5.469957973938e-3 2.687361512053e-2 4.680925664406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990305452130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968577034168e-1 5.801942130368e-1 3.978010857424e-1 5.850806807193e-1 4.003823003938e-1 5.399889039093e-1 2.990190278818e-1 5.083754284687e-1 5.080709539926e-2 5.925593180743e-2 6.429095738853e-2 5.539161669657e-2 5.286050726984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010997887764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919659660782e-1 5.113778006917e-1 4.575464271854e-1 7.567745218274e-1 4.397780871800e-1 4.865232138584e-1 1.819653042378e-1 5.199620563945e-1 4.644291025399e-2 2.633680043455e-2 4.817266296599e-3 3.865712357588e-2 4.885040974923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021530258993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920400736449e-1 5.101381764676e-1 4.795963039057e-1 7.735546384678e-1 4.410074614954e-1 4.663582900283e-1 1.759515380031e-1 5.182317070324e-1 4.637185193494e-2 2.632422678400e-2 4.740472802159e-3 3.858237148859e-2 4.863314693833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984964300376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949424397500e-1 5.815722207986e-1 3.963985076233e-1 5.817924896911e-1 3.958724703066e-1 5.394997641397e-1 2.996909409420e-1 5.130245295545e-1 5.069892844976e-2 6.165862821697e-2 6.186302967242e-2 5.359740876819e-2 5.435294246293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016003216027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001930592311e-1 5.063987040146e-1 4.406826583325e-1 7.628303787621e-1 4.764699440579e-1 5.080515856383e-1 1.832456538647e-1 4.784214528846e-1 4.721101744223e-2 3.292828101667e-2 5.743218116712e-3 2.682272483439e-2 4.700453783127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009668681227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877958571540e-1 5.119655328951e-1 4.508678578829e-1 7.538198285481e-1 4.420950320295e-1 5.094946224408e-1 1.856238723757e-1 5.040975696400e-1 4.865532106155e-2 3.296125192995e-2 5.271430584893e-3 2.927931158474e-2 4.774119309915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996110234652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782630760641e-1 5.183832717908e-1 4.357486405467e-1 7.548784085828e-1 4.553734605884e-1 5.083517490057e-1 1.750839528861e-1 5.049885402576e-1 4.637837690697e-2 3.387218403604e-2 2.466236070311e-3 3.324501858554e-2 4.907731933119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992143196775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798658463184e-1 5.180922239390e-1 4.391405790074e-1 7.578916834175e-1 4.578890760390e-1 5.031020283832e-1 1.710729039089e-1 5.015756483456e-1 4.559304031317e-2 3.314192747930e-2 2.555922064729e-3 3.353870481686e-2 4.868361274158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020966713198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925322849192e-1 5.098780984905e-1 4.611691230000e-1 7.607533275956e-1 4.424057300090e-1 5.121712433381e-1 1.823191227768e-1 4.946672554076e-1 5.083303191221e-2 3.451919506626e-2 4.584218995297e-3 2.892708689120e-2 4.620699479631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.064736955492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964893752056e-1 5.148646230076e-1 4.964929419615e-1 8.181163268448e-1 5.330788006809e-1 4.728773180244e-1 1.478751153803e-1 4.230317868599e-1 4.888296148005e-2 3.041752302031e-2 1.063949804481e-2 2.573757378269e-2 4.623311119925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986567799882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832114873619e-1 5.889279046221e-1 3.843789809256e-1 5.516522943022e-1 4.055751030115e-1 5.219145104597e-1 3.086299297152e-1 5.508313682545e-1 5.438298252221e-2 5.667320204491e-2 6.570563154840e-2 6.505590748385e-2 4.962849763007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976989940084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973774768706e-1 5.860284496785e-1 3.944088037126e-1 5.755972845804e-1 3.995742018081e-1 5.152170459779e-1 2.857861630251e-1 5.496144441609e-1 5.457672674869e-2 5.384572112130e-2 5.827402886704e-2 5.905837117033e-2 4.763122236203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026049983558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926309759866e-1 5.101364740817e-1 4.564170998161e-1 7.521505497245e-1 4.624390216360e-1 5.090095056270e-1 1.885474276674e-1 4.872300210545e-1 5.010522055734e-2 3.567264360204e-2 5.103327468963e-3 2.936021839895e-2 4.724749793678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012771142036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059102749872e-1 5.772210485645e-1 3.896271809513e-1 6.158358923237e-1 3.733658995383e-1 5.411555151598e-1 2.915127029378e-1 5.257984024787e-1 5.237838431083e-2 6.413907131299e-2 5.946180518574e-2 5.868960006821e-2 5.767536421707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960919230550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988814302183e-1 5.842052508162e-1 3.981455901722e-1 5.446694057735e-1 4.129074993837e-1 5.385279782579e-1 2.999606039374e-1 5.078340648077e-1 4.767808901211e-2 5.675712277264e-2 6.495780220081e-2 5.381240386263e-2 5.258198933486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021280521355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921433016398e-1 5.107548664367e-1 4.702766998641e-1 7.634247183066e-1 4.538924744539e-1 4.765377329917e-1 1.792338547341e-1 5.105069904794e-1 4.630177045575e-2 2.713512192244e-2 5.620610480861e-3 3.589298793670e-2 4.955939165340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993384179015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772416884474e-1 5.183317539963e-1 4.572196928550e-1 7.537129841877e-1 4.389331064573e-1 4.950795881945e-1 1.814684745367e-1 5.067318566315e-1 4.734383900311e-2 3.136238912076e-2 3.372381975832e-3 3.596792593312e-2 4.661849767562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992196254473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.703343520299e-1 5.990860988839e-1 3.672856622862e-1 5.608962444232e-1 4.028316921507e-1 5.628937994871e-1 3.038786656634e-1 5.300379744649e-1 4.890252260152e-2 6.422991900733e-2 7.048531828378e-2 5.681473244891e-2 5.451927274182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967895763671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903587805299e-1 5.925022684765e-1 3.874886780441e-1 5.922764548125e-1 3.736117593168e-1 5.454616393230e-1 2.795462928579e-1 5.377441407795e-1 5.027781806910e-2 5.693285144629e-2 5.338717792749e-2 5.488538125741e-2 5.342252083022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017216682393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950417822564e-1 5.067434456196e-1 4.796533239884e-1 7.512156050493e-1 4.447787104645e-1 4.637506069600e-1 1.924710730873e-1 5.202393853246e-1 4.566295737467e-2 2.665988383089e-2 7.059607543443e-3 3.541026465513e-2 4.853003623827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995976812279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728808841019e-1 5.210788995042e-1 4.418875930422e-1 7.465097185089e-1 4.383581563241e-1 5.089613529071e-1 1.836221631111e-1 5.169579623819e-1 4.739363112202e-2 3.317173894587e-2 2.975286299942e-3 3.432863285972e-2 4.785079316971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981524994217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.793638029314e-1 5.975535272747e-1 3.808241016474e-1 5.809831142702e-1 3.761048624600e-1 5.519248515602e-1 2.899796545314e-1 5.374441227905e-1 4.925557173365e-2 6.146395612702e-2 6.556882609556e-2 5.648049459439e-2 5.457810820109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033490727703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956172814939e-1 5.115662083722e-1 4.499606129574e-1 7.751643016195e-1 5.061739416501e-1 5.110604060586e-1 1.728981503006e-1 4.524282848669e-1 4.878193627929e-2 3.109094338301e-2 9.323117813321e-3 2.268874829014e-2 4.673679461792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992486595386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728136352531e-1 5.210069160739e-1 4.489588184990e-1 7.372684313619e-1 4.393180354880e-1 5.133668160058e-1 1.911658606069e-1 5.009098720149e-1 5.035998774130e-2 3.648532725842e-2 3.085394363100e-3 3.259279356534e-2 4.515470715498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990772569292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.688385197126e-1 5.232329995848e-1 4.519652430514e-1 7.457608921428e-1 4.282293367521e-1 5.081072666275e-1 1.822890799863e-1 5.160041213265e-1 4.867207737557e-2 3.464253635545e-2 2.671273006364e-3 3.379054677190e-2 4.656867659871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026856691604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.108227882956e-1 5.031527500714e-1 4.605869087200e-1 7.514115283057e-1 4.736554891780e-1 5.088585974701e-1 1.842198860310e-1 4.732510008370e-1 4.972779533509e-2 3.069295891771e-2 9.040336425794e-3 2.579563722831e-2 4.564101478793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967904403919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.812866156630e-1 5.942715209805e-1 3.745369901199e-1 5.828748950080e-1 3.873409428628e-1 5.599388766013e-1 2.881633989135e-1 5.198152781329e-1 5.140903885045e-2 6.019505774439e-2 5.839832367579e-2 5.615150912200e-2 5.352195624421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021135880442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903320565084e-1 5.094707645664e-1 4.627357942070e-1 7.584317900378e-1 4.429387272545e-1 4.798952169398e-1 1.917434988778e-1 5.211499074106e-1 4.521647870339e-2 2.669064515032e-2 5.481333022293e-3 3.677503953566e-2 5.027462822779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013080560947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853925811763e-1 5.113072178002e-1 4.553573958493e-1 7.525156234288e-1 4.351047909098e-1 5.097045067187e-1 1.939977164118e-1 5.047926121228e-1 4.974415352470e-2 3.388232429663e-2 4.545837896072e-3 3.068794935940e-2 4.604785145264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013580479865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845153643848e-1 5.130570324995e-1 4.571239194702e-1 7.613229173554e-1 4.477070730448e-1 5.029625940256e-1 1.868776638855e-1 4.966779202646e-1 4.839992435886e-2 3.278340470493e-2 5.591322126036e-3 2.977324213224e-2 4.678810161222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994025270251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894289996635e-1 5.880169312120e-1 3.872282563689e-1 5.904859792727e-1 3.782727443333e-1 4.981326813578e-1 2.925064245639e-1 5.779310850774e-1 5.373119650677e-2 5.044376666573e-2 6.787192174327e-2 6.825354023640e-2 5.172174324941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984759184805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006808085365e-1 5.816534057384e-1 3.786027891381e-1 6.078753426971e-1 3.985204863400e-1 4.940788634076e-1 2.847298375941e-1 5.582289535620e-1 5.615324347341e-2 5.577742164286e-2 5.706775729106e-2 6.067573725083e-2 5.071453813266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006686072026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870497073237e-1 5.132069508698e-1 4.539554299184e-1 7.527342456203e-1 4.438773161630e-1 5.097733871826e-1 1.862380864893e-1 4.959526103105e-1 4.903713761177e-2 3.399243658561e-2 4.609228195361e-3 3.000136644591e-2 4.625816930950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009574569099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962016880199e-1 5.110036545424e-1 4.760651265657e-1 7.443224843869e-1 4.450980823824e-1 4.729731884966e-1 1.829666960643e-1 5.189454935639e-1 4.622793159127e-2 2.565964377603e-2 5.510982880951e-3 3.605161864683e-2 4.854797818173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999599351990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787702849574e-1 5.185188035342e-1 4.382065895889e-1 7.595174452941e-1 4.541966191659e-1 5.060307184276e-1 1.773723450111e-1 5.008096824183e-1 4.694223634186e-2 3.350331769349e-2 2.385047699730e-3 3.496655856454e-2 4.837970329329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991432974115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780719864727e-1 5.195380221742e-1 4.466274827822e-1 7.479056965039e-1 4.443226964742e-1 4.994922312138e-1 1.789867755991e-1 5.106027027268e-1 4.573459826021e-2 3.304245200232e-2 2.822753131235e-3 3.587021369008e-2 4.841536308436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016933601198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878050811890e-1 5.086078477124e-1 4.652746015325e-1 7.793544696488e-1 4.468739444237e-1 4.735177471921e-1 1.804814936598e-1 5.118644511257e-1 4.642509388175e-2 2.799162851687e-2 4.013037222764e-3 3.537736871526e-2 4.934683637756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992991880369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804656621665e-1 5.188851171067e-1 4.511403345331e-1 7.532870287789e-1 4.447494541192e-1 5.030154443119e-1 1.742830143527e-1 5.028818561219e-1 4.799956813412e-2 3.352739849063e-2 2.391088149269e-3 3.349355838776e-2 4.687235571595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993184101941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784874170150e-1 5.188470096293e-1 4.478825786354e-1 7.563900212529e-1 4.385005981614e-1 4.995557038527e-1 1.769217312725e-1 5.130409146611e-1 4.746280603994e-2 3.244825086254e-2 2.386655637009e-3 3.347075646323e-2 4.778965845794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992476865306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812029292671e-1 5.183914642517e-1 4.482263744090e-1 7.557131307107e-1 4.454376963669e-1 5.014068383499e-1 1.702089945460e-1 5.073789728996e-1 4.659227786581e-2 3.296647721512e-2 1.892668180986e-3 3.556196840053e-2 4.749707284299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998759244032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838808557423e-1 5.150699525979e-1 4.510680700597e-1 7.672228797948e-1 4.398754035111e-1 5.015225796784e-1 1.706924637045e-1 5.075677805116e-1 4.662952916875e-2 3.273803021679e-2 1.735220917210e-3 3.325800416058e-2 4.749847396836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015088770391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956243386265e-1 5.105301057501e-1 4.643489472618e-1 7.422253829402e-1 4.543290074157e-1 5.098957428486e-1 1.837905390934e-1 4.913160947426e-1 4.983031194850e-2 3.508910978657e-2 4.785371763766e-3 2.733451719874e-2 4.598930101398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992474333734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737738973914e-1 5.201320190722e-1 4.323394534175e-1 7.563427061464e-1 4.529183057042e-1 5.158047624714e-1 1.798152440669e-1 4.960044103498e-1 4.805288565679e-2 3.635148975408e-2 2.699415589874e-3 3.114603033196e-2 4.709371378095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022141871784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928594451832e-1 5.097004707658e-1 4.563592277967e-1 7.533508525295e-1 4.827362804098e-1 5.061065957925e-1 1.883623316963e-1 4.713343554121e-1 4.752765961406e-2 3.187001465403e-2 7.157379125825e-3 2.805990111713e-2 4.671735768744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006890197989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.709001969334e-1 5.985674034162e-1 3.855279471971e-1 5.804914052216e-1 3.660413353590e-1 5.343220072380e-1 3.077732777643e-1 5.666100828969e-1 5.746616062595e-2 6.153344453285e-2 6.455002081943e-2 6.326545245083e-2 4.984146353341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017708719962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940366826149e-1 5.118414765364e-1 4.672518552830e-1 7.450668505026e-1 4.686808414451e-1 5.000877702141e-1 1.898080253151e-1 4.810432603660e-1 4.778582132198e-2 3.242786961462e-2 6.056003432187e-3 2.664722746235e-2 4.697503585367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039267299069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029982464756e-1 5.729165217268e-1 4.026086703514e-1 5.966606636361e-1 3.861140071123e-1 4.949074007589e-1 3.137382452628e-1 5.610551635935e-1 5.760072739232e-2 5.593421215125e-2 7.087828299525e-2 7.502903535748e-2 4.882612225498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002442517187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.169499742229e-1 5.686687971774e-1 4.057363761478e-1 6.173753167049e-1 3.802693582939e-1 4.900808456745e-1 2.886245583871e-1 5.620470559506e-1 5.578115090208e-2 5.718135668899e-2 5.491194932741e-2 5.468056700950e-2 5.013521069958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022868621798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858244106698e-1 5.114440616056e-1 4.637046768311e-1 7.617429344771e-1 4.816374505207e-1 4.997376740069e-1 1.892417753060e-1 4.672297922837e-1 4.795092625449e-2 3.222748645222e-2 7.336633494501e-3 2.900827385796e-2 4.578252603829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992417978639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803288890535e-1 5.180190001672e-1 4.410830088130e-1 7.560831406862e-1 4.392465261748e-1 5.100799592555e-1 1.732227434542e-1 5.122155954961e-1 4.771582186167e-2 3.266672319589e-2 1.858934191546e-3 3.246683240451e-2 4.743080388440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990857257149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740500699505e-1 5.204961539976e-1 4.330247967021e-1 7.512116704147e-1 4.414439152671e-1 5.131144582633e-1 1.816640375350e-1 5.111298022750e-1 4.626754927701e-2 3.309400453535e-2 2.476844671571e-3 3.362558763417e-2 4.925836662524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992894986192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760563790112e-1 5.217383168858e-1 4.416641402790e-1 7.506119691926e-1 4.473130289686e-1 5.066211224381e-1 1.769437931776e-1 5.072514704126e-1 4.634234326927e-2 3.360134367103e-2 2.235783606051e-3 3.365086816784e-2 4.886442711271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992345106359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770651206002e-1 5.193271460642e-1 4.455945611409e-1 7.490307582419e-1 4.371955971399e-1 5.116965422566e-1 1.796103562822e-1 5.082970140878e-1 4.873215134999e-2 3.350417762144e-2 2.491785102214e-3 3.342348766054e-2 4.637640881107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991207210285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727092392203e-1 5.208319016115e-1 4.369430290140e-1 7.513566312540e-1 4.353366201736e-1 5.125001922556e-1 1.792447077036e-1 5.184281776498e-1 4.725225534672e-2 3.306309751406e-2 2.028354355992e-3 3.343887584877e-2 4.807412833710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995556330998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778336393066e-1 5.185936511045e-1 4.354701759401e-1 7.550615769498e-1 4.449560100328e-1 5.167540593889e-1 1.761056965395e-1 5.085895051096e-1 4.776754090632e-2 3.302888768011e-2 1.736685393845e-3 3.229867717191e-2 4.736022547411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994754055433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790971332474e-1 5.179134769082e-1 4.460078371772e-1 7.552683268764e-1 4.412481097995e-1 5.057559524249e-1 1.790559002031e-1 5.063581329330e-1 4.812304542712e-2 3.292678648575e-2 2.489807382026e-3 3.356385456974e-2 4.694569199910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016245979374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974228255824e-1 5.089461472601e-1 4.815052801617e-1 7.496704495146e-1 4.485876785974e-1 4.646856315446e-1 1.864580451901e-1 5.171278993512e-1 4.545256217077e-2 2.396505813401e-2 6.246041589112e-3 3.690619531860e-2 4.927216495956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997986552521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733444148782e-1 5.198823611359e-1 4.342670268620e-1 7.467389437738e-1 4.350530497149e-1 5.206359994255e-1 1.871340964043e-1 5.123475836704e-1 4.952869045435e-2 3.525308125498e-2 3.308532245922e-3 3.399770662958e-2 4.649506607163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994852104852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744708865650e-1 5.199505784798e-1 4.406038289299e-1 7.495128298304e-1 4.383405722271e-1 5.126019442258e-1 1.832189429008e-1 5.095991648112e-1 4.881501097199e-2 3.454809966623e-2 2.789845750741e-3 3.369208344280e-2 4.670831704993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026838269456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879574381451e-1 5.146668188661e-1 4.585886282953e-1 7.507788852258e-1 4.892015595741e-1 5.009398040087e-1 1.866074997499e-1 4.753706827733e-1 4.753619670928e-2 3.383958537226e-2 6.586194114132e-3 2.754113438501e-2 4.722384223747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012757851988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934145167441e-1 5.796837392700e-1 3.999350487131e-1 5.859594884825e-1 4.058586417054e-1 5.248063061326e-1 3.068651725799e-1 5.242874092296e-1 4.799865305188e-2 6.878266878308e-2 5.717063590134e-2 5.607501691779e-2 6.192055447657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003410786794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.693720703880e-1 5.208291068890e-1 4.462028498233e-1 7.535550849580e-1 4.285245091568e-1 5.102174775427e-1 1.879115113494e-1 5.183061866241e-1 4.831560094144e-2 3.454595560350e-2 2.051120419243e-3 3.554857237959e-2 4.803074071884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999472160221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765939861937e-1 5.253493952359e-1 4.650870468151e-1 7.287733766741e-1 4.258046440097e-1 4.815839466005e-1 1.940649911588e-1 5.378558555958e-1 4.552253147341e-2 2.425278513939e-2 6.925820753844e-3 3.713378180045e-2 5.052399877001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989075532425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907161936669e-1 5.909156227104e-1 3.770447056778e-1 5.813489889180e-1 3.873772845594e-1 5.668425524591e-1 2.810955525009e-1 5.293355804099e-1 5.428234674372e-2 5.582770720030e-2 6.592177958195e-2 5.845926251465e-2 4.990795548186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.043303504516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133132762703e-1 4.974514984725e-1 4.826873322944e-1 8.034457740863e-1 4.904021409671e-1 4.591193570486e-1 1.650515450502e-1 4.735441891041e-1 4.609835080073e-2 2.802261162741e-2 8.044416574503e-3 2.725425108072e-2 4.886876113946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014573064430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948910705389e-1 5.088547590953e-1 4.482703698366e-1 7.726223056538e-1 4.669514072421e-1 5.027202645207e-1 1.715142316378e-1 4.839053638388e-1 4.787932538298e-2 3.620106298589e-2 3.780765000332e-3 2.940529354958e-2 4.757684514736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002717508472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809513127867e-1 5.158262448969e-1 4.436609828275e-1 7.615595446342e-1 4.475873529398e-1 5.058557639686e-1 1.746343863905e-1 5.056775214686e-1 4.706873018632e-2 3.417929122549e-2 1.878476253324e-3 3.608087447852e-2 4.775702641552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992946901888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803838571660e-1 5.194128267794e-1 4.522103011965e-1 7.377835154448e-1 4.495295258387e-1 4.990138470721e-1 1.796009212918e-1 5.055620816484e-1 4.712910091326e-2 3.450780434603e-2 2.063957101817e-3 3.782471419052e-2 4.792444889880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000031767385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797491675407e-1 5.164185624107e-1 4.522203717879e-1 7.576218732491e-1 4.394777286536e-1 5.040583229591e-1 1.837975515337e-1 5.026031706110e-1 4.925314451452e-2 3.262441477591e-2 3.113021663519e-3 3.285042364858e-2 4.624401403714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.920634926127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.208809221388e-1 5.767469404816e-1 3.965557500261e-1 5.663933201967e-1 4.297787642602e-1 5.372943927496e-1 2.444309461070e-1 5.191309264655e-1 4.577671415263e-2 5.336399540533e-2 3.912858599239e-2 3.856027259634e-2 5.259339555512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975023770042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.705318261134e-1 6.039133008813e-1 3.917559595173e-1 5.616561064566e-1 3.890285727326e-1 5.446259383456e-1 2.947353778005e-1 5.239773720494e-1 5.455254822274e-2 6.024537167724e-2 6.783199930209e-2 6.365396121603e-2 4.851543572692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008579175018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892983879957e-1 5.230610654568e-1 4.953903560691e-1 7.347739453537e-1 4.449721165866e-1 4.589320034763e-1 1.798207733425e-1 5.199549905304e-1 4.576898651663e-2 2.339339746332e-2 8.270745674886e-3 3.659774296731e-2 4.834466358526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998561288103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853330470287e-1 5.135536978794e-1 4.418217996089e-1 7.531770030856e-1 4.417840322617e-1 5.086327973196e-1 1.843621213933e-1 5.042219628997e-1 4.846076336771e-2 3.429259334503e-2 3.914742986015e-3 3.258069053505e-2 4.642603639257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994820191425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825849217208e-1 5.160703719542e-1 4.403132469900e-1 7.610078636364e-1 4.436468455079e-1 5.080363505977e-1 1.736138635589e-1 5.071791147745e-1 4.733779107966e-2 3.272733756960e-2 1.731675121759e-3 3.316786427014e-2 4.740294464318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014758402438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909083003247e-1 5.122513140001e-1 4.418258307080e-1 7.500272197274e-1 4.608890859296e-1 5.147234307973e-1 1.859517577513e-1 4.926246489179e-1 4.779681055667e-2 3.215401830824e-2 6.223191635522e-3 3.204844379978e-2 4.733434998179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988963049764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802956998372e-1 5.191757248708e-1 4.430425362336e-1 7.377740409099e-1 4.391553994990e-1 5.124415283287e-1 1.820368394805e-1 5.084245073176e-1 4.831339212844e-2 3.393501505962e-2 3.311939834179e-3 3.433605666358e-2 4.672036960131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992710616610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724008746454e-1 5.221163694004e-1 4.381010804552e-1 7.465703057429e-1 4.384915677453e-1 5.092832515750e-1 1.822230807388e-1 5.175175357773e-1 4.601469978001e-2 3.321852964172e-2 2.597950291474e-3 3.438436453027e-2 4.979100628626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964909498994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900172493351e-1 5.890901044514e-1 4.126486793475e-1 5.708188404219e-1 3.868783699212e-1 5.091685531504e-1 2.786833141425e-1 5.590759728951e-1 5.292396673706e-2 4.926659959006e-2 6.039643389008e-2 5.851146429438e-2 4.742995081732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015073639421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949511466418e-1 5.097358085228e-1 4.580880777991e-1 7.570238059849e-1 4.551293646136e-1 5.060108988877e-1 1.820433894886e-1 4.895793508849e-1 4.757400050204e-2 3.267534296767e-2 6.101251780144e-3 2.888801219527e-2 4.727318915286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997764444605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724007958609e-1 5.206567697980e-1 4.396789115080e-1 7.566766187872e-1 4.391844724238e-1 5.136414900389e-1 1.784199531941e-1 5.122392764120e-1 4.802694534746e-2 3.513720215095e-2 1.646390143814e-3 3.252717557952e-2 4.752844336080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999779488012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772385728471e-1 5.178278742697e-1 4.494378306398e-1 7.577131400595e-1 4.316373625986e-1 5.083674342258e-1 1.790768733021e-1 5.123955583528e-1 4.839890033800e-2 3.589025326689e-2 1.728438598543e-3 3.355091621197e-2 4.651633330080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994849012470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685052187503e-1 5.237157187078e-1 4.313642826046e-1 7.425109658021e-1 4.506618664489e-1 5.199702751103e-1 1.854528592252e-1 5.045617362233e-1 4.847729347656e-2 3.703198912274e-2 2.605009160990e-3 3.292223627273e-2 4.706956156463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017013400085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918600617348e-1 5.081925597850e-1 4.590695800127e-1 7.650138462652e-1 4.521128442260e-1 5.101021609419e-1 1.830392537932e-1 4.834160152386e-1 5.012295186995e-2 3.468800833209e-2 5.559221317240e-3 2.887566499297e-2 4.496123157509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002320008643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775425938817e-1 5.185663858456e-1 4.502839907057e-1 7.558820257311e-1 4.337161017073e-1 5.127101019097e-1 1.764977630380e-1 5.095684375916e-1 4.940480315931e-2 3.692132415582e-2 1.796726565932e-3 3.366760510631e-2 4.576214924524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999528455524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.676770310649e-1 5.229140849818e-1 4.361521079600e-1 7.557512243508e-1 4.427992954906e-1 5.142206083278e-1 1.805929758198e-1 5.134223202128e-1 4.764590265648e-2 3.584518070103e-2 1.613877715556e-3 3.289397882281e-2 4.799986742000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013011233822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947256567361e-1 5.088155173875e-1 4.524747559913e-1 7.568666308515e-1 4.757022623956e-1 5.046239804352e-1 1.831921041606e-1 4.742649143219e-1 4.751526471795e-2 3.332188057504e-2 5.897521155277e-3 2.873414854827e-2 4.687659654530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995402933740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719975956507e-1 5.214867956503e-1 4.345604340947e-1 7.516077690750e-1 4.400230258894e-1 5.165535937372e-1 1.813935717688e-1 5.126009350495e-1 4.772152013133e-2 3.342451283353e-2 1.848829403657e-3 3.409519927691e-2 4.808915117891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992349228330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721304809830e-1 5.231660531737e-1 4.398873122914e-1 7.458786468300e-1 4.403535529689e-1 5.124743085723e-1 1.782090011683e-1 5.146908742887e-1 4.725179723048e-2 3.389839884781e-2 2.044240749036e-3 3.452466396535e-2 4.783989726147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998974254597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747238575604e-1 5.187321564495e-1 4.432353819057e-1 7.574271528182e-1 4.373077774393e-1 5.117725081181e-1 1.816673888437e-1 5.101346563763e-1 4.823663963974e-2 3.325747465831e-2 2.651928791939e-3 3.331510827964e-2 4.651222371587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992109800560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863949997154e-1 5.922669291250e-1 3.977758552264e-1 5.795976974493e-1 3.790332134297e-1 5.385800328735e-1 2.959392336301e-1 5.312383628799e-1 4.998833955488e-2 6.222610834568e-2 6.688042810104e-2 5.885695642063e-2 5.333164380843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955572452148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.094173445451e-1 5.791567032875e-1 3.955479622035e-1 5.883376704067e-1 4.088562223634e-1 5.344677802230e-1 2.689988494286e-1 5.123379327736e-1 4.806441118477e-2 5.495959366194e-2 5.324423840265e-2 5.023106368068e-2 5.195267998703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010665690142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003948757540e-1 5.057862014392e-1 4.607043953373e-1 7.625088842035e-1 4.485047768609e-1 4.763077866478e-1 1.771896226909e-1 5.175203834478e-1 4.544442976421e-2 2.744037593724e-2 4.564867210456e-3 3.482223145875e-2 4.947685938962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994080514135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739843089304e-1 5.201743698740e-1 4.577411189592e-1 7.467907603267e-1 4.319491439323e-1 5.036034825111e-1 1.833618030366e-1 5.104974987129e-1 4.986665251280e-2 3.260464253054e-2 3.055192476435e-3 3.428116372702e-2 4.617037660532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026120025477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047677160164e-1 5.033199042795e-1 4.602646444167e-1 7.799892094284e-1 4.668411058225e-1 4.724972787841e-1 1.712966942623e-1 5.049746895629e-1 4.644567118461e-2 2.682374268678e-2 2.971064118232e-3 3.571672089495e-2 5.021158401928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011110624737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926481481443e-1 5.117601283896e-1 4.311807408359e-1 7.533804912721e-1 4.698162505870e-1 5.238151192076e-1 1.801609243594e-1 4.855110603379e-1 4.929668188602e-2 3.404513230985e-2 4.102804271824e-3 2.838683200386e-2 4.700631113114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996052931394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836621532085e-1 5.160722266827e-1 4.502222869796e-1 7.558892781806e-1 4.432639836999e-1 5.031912739828e-1 1.774055229411e-1 5.026785692775e-1 4.802630969755e-2 3.363987295892e-2 2.748384338988e-3 3.299646547156e-2 4.625660397488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996608371530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745958667829e-1 5.205655803733e-1 4.400889353548e-1 7.519470571798e-1 4.449716180393e-1 5.116498680666e-1 1.782047559464e-1 5.100939185927e-1 4.885550515162e-2 3.270949271317e-2 2.532915280995e-3 3.253104712884e-2 4.786181091971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.944334484004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.009349994333e-1 5.900282307179e-1 4.115068897525e-1 5.673626898111e-1 3.946882731033e-1 5.344380367471e-1 2.647817609090e-1 5.265404733022e-1 4.798508280537e-2 5.065503559446e-2 5.612251063294e-2 4.906507608894e-2 5.022542510591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006479470954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979980088225e-1 5.079285744853e-1 4.427433335941e-1 7.591874669253e-1 4.585144821151e-1 5.102845822174e-1 1.762271006253e-1 4.892007392076e-1 4.814071877579e-2 3.325316404685e-2 4.276967754472e-3 3.114611031372e-2 4.757822207052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991537823485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748084479572e-1 5.211447797485e-1 4.402587915787e-1 7.474851345429e-1 4.433895628387e-1 5.086846880591e-1 1.808966255416e-1 5.107719684560e-1 4.763620865020e-2 3.258750071920e-2 2.357568572235e-3 3.371621455584e-2 4.780033226480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993903936684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722421116484e-1 5.202541874159e-1 4.516436386389e-1 7.480441300807e-1 4.311261384143e-1 5.026990750100e-1 1.872637041714e-1 5.166485157235e-1 4.774998252332e-2 3.179481337368e-2 3.375966033725e-3 3.407501366961e-2 4.698665998064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009033016541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990763407344e-1 5.090253802169e-1 4.498597871444e-1 7.403122382264e-1 4.683503140919e-1 5.078819963514e-1 1.866789753382e-1 4.863055890680e-1 4.761804390113e-2 3.399692857572e-2 6.160949596898e-3 2.699035549879e-2 4.677611779639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988479405971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.680129814635e-1 5.996371869638e-1 3.716037028816e-1 5.782741023347e-1 3.859150458169e-1 5.553768763627e-1 3.022508852916e-1 5.294721505645e-1 5.069034734280e-2 6.531724821288e-2 6.518083257928e-2 6.109028678003e-2 5.565775937646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013077375607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936409663106e-1 5.105340701999e-1 4.576079680884e-1 7.533213142347e-1 4.446640007622e-1 4.875437388077e-1 1.807755044833e-1 5.230430656793e-1 4.635149098597e-2 2.577657468209e-2 4.495416876578e-3 3.644431317379e-2 4.887895132198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998032123148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735220419160e-1 5.196857819235e-1 4.448947029557e-1 7.617183217261e-1 4.380061685194e-1 5.060622757764e-1 1.799215422171e-1 5.084272437875e-1 4.785835707688e-2 3.374985436374e-2 2.440830192768e-3 3.460175983393e-2 4.714324285942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990851889343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755701837339e-1 5.206670517806e-1 4.419719932556e-1 7.501441799922e-1 4.400570646121e-1 5.134065137614e-1 1.747845761182e-1 5.105957179909e-1 4.804821506934e-2 3.375964115484e-2 1.795425554491e-3 3.278098091563e-2 4.727034540349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001952531640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847031692192e-1 5.142279313035e-1 4.505936448093e-1 7.710914052525e-1 4.472923497801e-1 4.965088458718e-1 1.730482226030e-1 5.030836077899e-1 4.656677275519e-2 3.174713850530e-2 2.512866661408e-3 3.280320163240e-2 4.777337545653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996548239963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815063039005e-1 5.172484836853e-1 4.565397205511e-1 7.545575255542e-1 4.434385825412e-1 4.954814721323e-1 1.736657878377e-1 5.079525877953e-1 4.695603917834e-2 3.330380574802e-2 2.748884125495e-3 3.612698365707e-2 4.702206325623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022557059521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942926231731e-1 5.067881970738e-1 4.629062050228e-1 7.716776120825e-1 4.495816569530e-1 4.801893607361e-1 1.797154733390e-1 5.156731184976e-1 4.644623731360e-2 2.706975739968e-2 4.489930420051e-3 3.498102014254e-2 4.874586736692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995710918278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743343407349e-1 5.210371330137e-1 4.352055239720e-1 7.460437608144e-1 4.473768776892e-1 5.129069965360e-1 1.819187320952e-1 5.103472236546e-1 4.706435030372e-2 3.369194965470e-2 2.664515990691e-3 3.460618284156e-2 4.851333097711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994541530611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730086371575e-1 5.201967501445e-1 4.390699352838e-1 7.540574795423e-1 4.371505751507e-1 5.145269744650e-1 1.785695498535e-1 5.148350624825e-1 4.821653657534e-2 3.253860640598e-2 1.958148939331e-3 3.316387945550e-2 4.724939515516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996614456471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796260991991e-1 5.173894451178e-1 4.478981820449e-1 7.578094307117e-1 4.412308071571e-1 5.062836341522e-1 1.749301552363e-1 5.070486704561e-1 4.781045938469e-2 3.294782563047e-2 2.174579408755e-3 3.487830101815e-2 4.658686695428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996540733285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792843654357e-1 5.182596988343e-1 4.375287574092e-1 7.607159736007e-1 4.450280722941e-1 5.114322104969e-1 1.720697344267e-1 5.094760145911e-1 4.751235954421e-2 3.283754272161e-2 1.729847220956e-3 3.302110458118e-2 4.764505212789e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002572395425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223145291355e0 3.961098374050e-1 1.198812679082e0 1.127853377698e0 1.873373509072e0 1.311029286665e-1 7.611545440389e-2 -7.105699218146e-2 5.233593614060e-3 1.712411943607e-2 1.175609162369e-2 9.683529528982e-3 3.318975721822e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.014894299803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.249493144975e0 3.809711370223e-1 1.722194885421e0 1.125564077799e0 1.375526140502e0 -2.851270881060e-2 6.938621854372e-2 7.469310960421e-2 3.683350204619e-3 1.089647978368e-2 1.208532073453e-2 1.451978084215e-2 4.393363181261e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.028078464571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.278890124338e0 3.654065715164e-1 1.724312534463e0 1.119044438880e0 1.408923023532e0 -3.386598882392e-2 6.291925521548e-2 5.902289139011e-2 3.374719735071e-3 1.055588607823e-2 1.136032154235e-2 1.391461585964e-2 4.220070845089e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.916810280010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.081518226542e0 4.707323775335e-1 1.057926346109e0 1.141373320440e0 1.814489196889e0 2.122703113185e-1 1.113597685651e-1 -2.989377255392e-2 6.776353685573e-3 1.922376885647e-2 1.531533424231e-2 1.124732180089e-2 4.471726581561e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948666678187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161814966268e0 4.307365994796e-1 1.615000322162e0 1.169189593085e0 1.305985941544e0 1.836561239374e-2 8.418428012357e-2 1.127637689587e-1 5.135648627101e-3 1.227050637448e-2 1.228688361255e-2 1.511459411566e-2 5.817961442698e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.099265061130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.410212086526e0 2.929626527657e-1 1.695580183647e0 1.208687930953e0 1.477982325296e0 -6.092552620646e-2 1.902402597649e-2 1.691877129481e-2 3.399258630708e-3 1.066685770863e-2 9.012634766224e-3 1.183335244451e-2 3.910507326693e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996084768295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229542826380e0 3.934632339184e-1 1.176768511405e0 1.140903031558e0 1.870617042117e0 1.355127917253e-1 7.109586288849e-2 -6.796963381939e-2 4.549828954791e-3 1.662053744034e-2 1.236402112810e-2 9.067103848233e-3 3.549610750987e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004011648933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229078056276e0 3.944976762522e-1 1.676040095381e0 1.118813401943e0 1.403331686546e0 -1.261389826054e-2 7.805925057706e-2 6.915947846119e-2 3.666608223051e-3 1.143136597042e-2 1.195956917982e-2 1.579560861515e-2 4.792749768570e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961759853307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180209157669e0 4.208708350898e-1 1.152016504431e0 1.107743549590e0 1.840357926465e0 1.733448434498e-1 8.712412019994e-2 -5.079691172716e-2 5.681605225379e-3 1.713832049315e-2 1.439061151824e-2 9.660216087706e-3 4.019074814976e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980053864770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197616347115e0 4.109232691705e-1 1.645787887470e0 1.129077873039e0 1.368236347511e0 3.613884701150e-3 8.256995898668e-2 9.106378628264e-2 4.295183781590e-3 1.183359533909e-2 1.335130982941e-2 1.605860908511e-2 5.625812458127e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993114329641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227686244100e0 3.951970555062e-1 1.700121548728e0 1.106029963039e0 1.374419866376e0 -1.550349646863e-2 7.737634343599e-2 8.068927768729e-2 3.833564909468e-3 1.123642874086e-2 1.221306744599e-2 1.502830132961e-2 4.786164811804e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.959821358489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167668008315e0 4.269431848831e-1 1.677950120264e0 1.121473307687e0 1.314861602815e0 1.533410286066e-3 8.260114123806e-2 1.167678858556e-1 4.266112522585e-3 1.161442990663e-2 1.395144131056e-2 1.535700348646e-2 4.833709918824e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988756949791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223651639109e0 3.974569090712e-1 1.690180606465e0 1.102423199852e0 1.372720084553e0 -1.202297626013e-2 7.737639189432e-2 8.929735207453e-2 4.097196356821e-3 1.123873941836e-2 1.261480883095e-2 1.475861221944e-2 4.964386205614e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973580014443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203722101634e0 4.089640078183e-1 1.687740144218e0 1.107632796131e0 1.340271088841e0 -5.943390140049e-3 8.262277036281e-2 1.002953498024e-1 4.012329641400e-3 1.138597376673e-2 1.296158404309e-2 1.510469395752e-2 4.810564367051e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967782421457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184868401948e0 4.176674975960e-1 1.670503788791e0 1.135258508152e0 1.316037546179e0 1.271848439022e-3 8.664820862642e-2 1.060962085521e-1 4.246159178256e-3 1.156580258748e-2 1.327318102639e-2 1.531010805926e-2 5.035162321546e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974692214694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196207531454e0 4.108564727664e-1 1.146246400207e0 1.134577617391e0 1.846868022467e0 1.621336959111e-1 8.293336916811e-2 -5.529696280599e-2 5.570919027046e-3 1.702858050869e-2 1.395356501747e-2 9.540536352386e-3 4.072467229360e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.147894243326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.390199242939e0 2.856669907001e-1 1.531645925978e0 1.176679397355e0 1.877600046935e0 -6.888655562878e-2 5.222261293001e-2 -1.316860117516e-1 2.022669832907e-3 1.215497227212e-2 1.043274647544e-2 8.534456919815e-3 1.307748367666e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986370709347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213971369911e0 4.022200390039e-1 1.695485885787e0 1.121424850833e0 1.346093869815e0 -1.144872279152e-2 7.299112768318e-2 9.731121597414e-2 4.287485257015e-3 1.119635947968e-2 1.319215660407e-2 1.485836234331e-2 4.786709447208e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.374181745441e-2" y3="-3.503757594232e-2" z3="1.033066584923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189606947738e0" y3="6.784367635026e-1" z3="9.073025821653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174146740094e0" y3="2.106915614344e0" z3="-1.598438665488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.794277179134e-2" y3="2.876018891444e0" z3="9.835874496927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520574208139e0" y3="-1.004295547938e-2" z3="1.196696767971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262782470166e0" y3="6.940628277867e-1" z3="-1.187096331829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276110279720e0" y3="2.179591025153e0" z3="-6.890320415789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519668034507e0" y3="2.847645924150e0" z3="2.497292781564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953423628755e0" y3="1.536295673848e-3" z3="1.646013728149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722395540751e0" y3="7.058367778834e-1" z3="1.578979047226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696916877178e0" y3="2.110903383063e0" z3="1.939416241025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923435733714e0" y3="2.852264477704e0" z3="-4.721699911186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387736389036e0" y3="-2.709806469530e-2" z3="4.700682915286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192874576231e0" y3="6.693069431810e-1" z3="8.888654321876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.221829724001e0" y3="2.107522796690e0" z3="-1.667795460827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434650950598e0" y3="2.843316162779e0" z3="1.079199579565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882549635682e0" y3="-1.848716905719e-2" z3="1.564413911332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648552359550e0" y3="7.078055800269e-1" z3="-2.227591387017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636780077560e0" y3="2.133342327085e0" z3="1.833139195737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851309876434e0" y3="2.848838675197e0" z3="3.648553568828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228902702673e1" y3="-2.447007450777e-2" z3="2.067882008099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107096645269e1" y3="6.907855029346e-1" z3="2.524481170457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106985702192e1" y3="2.129969462610e0" z3="3.293746164815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226348435292e1" y3="2.864336146790e0" z3="2.304121360500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471724037309e1" y3="4.262235974278e-3" z3="4.042829949894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350969050209e1" y3="6.821973671897e-1" z3="1.621731453374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348138851581e1" y3="2.118204071328e0" z3="-5.919989119415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476630187111e1" y3="2.889312537550e0" z3="-6.226389083488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723432844106e1" y3="2.372888963927e-2" z3="-2.145384375694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596242814310e1" y3="7.536281641248e-1" z3="-1.887201787146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599253013659e1" y3="2.170757144518e0" z3="1.570051139374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719259136769e1" y3="2.838280444377e0" z3="2.277991560163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968282909851e1" y3="1.528906276850e-2" z3="1.186527336948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847023730709e1" y3="7.414511975723e-1" z3="9.410403727815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842994225335e1" y3="2.115072820116e0" z3="1.729905967780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963967570264e1" y3="2.852272631588e0" z3="-7.898268869006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.766182391813e-2" y3="4.243078784974e0" z3="1.877653225404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220598672152e0" y3="4.965387013946e0" z3="1.958020596240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220350928264e0" y3="6.391794667864e0" z3="2.582834950676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.467015629964e-3" y3="7.088042858014e0" z3="2.224128262459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507542614339e0" y3="4.261810381432e0" z3="3.235478766305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265140905781e0" y3="4.966521299346e0" z3="2.587089417808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246132840138e0" y3="6.361044135812e0" z3="2.386040533246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459489928089e0" y3="7.109239971212e0" z3="2.717617101250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939850080355e0" y3="4.276751414196e0" z3="2.333086160048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726818800832e0" y3="4.973900978307e0" z3="3.419610405938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710634353021e0" y3="6.397085609715e0" z3="2.908193921659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921346171015e0" y3="7.067951142267e0" z3="1.456708490638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405414315381e0" y3="4.245292302206e0" z3="2.030800972974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161813772003e0" y3="4.958491302925e0" z3="2.356828264140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155235487181e0" y3="6.379078448115e0" z3="2.044339953539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375679725731e0" y3="7.052641966117e0" z3="9.089088411949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847307368409e0" y3="4.264076380375e0" z3="3.677235368633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618028368264e0" y3="4.968868671038e0" z3="2.894487653834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602583128384e0" y3="6.379412682591e0" z3="1.875205954886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835115973367e0" y3="7.081324256776e0" z3="1.462123642151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228032555983e1" y3="4.272563340632e0" z3="2.633411675021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106317059145e1" y3="4.979299501526e0" z3="3.257014962169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104558286853e1" y3="6.405066560161e0" z3="2.526607501503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228627481961e1" y3="7.121521265818e0" z3="2.648702366272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474167001302e1" y3="4.307352213206e0" z3="2.206270078902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352858471301e1" y3="4.992550941716e0" z3="2.847868751540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352284120157e1" y3="6.401994648654e0" z3="3.381108776142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476298109321e1" y3="7.098513416120e0" z3="3.044699200408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722107751335e1" y3="4.280464297698e0" z3="1.917167738818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597570423770e1" y3="4.986974994172e0" z3="2.159082902123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596631695102e1" y3="6.388054863403e0" z3="1.838627252895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717798951206e1" y3="7.137191587436e0" z3="-1.250386345245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968033190142e1" y3="4.284646255812e0" z3="1.576733424577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843908370287e1" y3="4.953792237727e0" z3="1.398741631409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847774063011e1" y3="6.386997454152e0" z3="-1.364962599178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970562902151e1" y3="7.113615548246e0" z3="1.737218207894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.605873724369e-2" y3="8.491084054921e0" z3="1.067663891638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232603785299e0" y3="9.228118087498e0" z3="1.802120629597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219966438948e0" y3="1.065947142265e1" z3="1.813116712060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.896173251046e-3" y3="1.138615328354e1" z3="9.024971941357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.421824717129e0" y3="8.488935137972e0" z3="2.435190415477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207547898338e0" y3="9.201879810802e0" z3="-1.112095822706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239967864311e0" y3="1.067813506715e1" z3="-1.387615856584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486161889541e0" y3="1.138150286101e1" z3="2.075717716639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897649905255e0" y3="8.497741023618e0" z3="-1.974258925424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633802745517e0" y3="9.242787895069e0" z3="-6.720476556968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680113780440e0" y3="1.066800506794e1" z3="2.213122707978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906646063373e0" y3="1.135099068458e1" z3="2.473360055773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396283270289e0" y3="8.485353025537e0" z3="-1.653204767737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153768052168e0" y3="9.237487732350e0" z3="-2.489772088023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130763836892e0" y3="1.066062885117e1" z3="5.646824618325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.341755220296e0" y3="1.133517824562e1" z3="1.819600316867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809937469847e0" y3="8.510850787729e0" z3="-1.077361643368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599698652283e0" y3="9.242134086030e0" z3="1.213269673889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584651158561e0" y3="1.060650773921e1" z3="1.836953657243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821026208574e0" y3="1.132130942373e1" z3="2.224859059255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230090552945e1" y3="8.489555541187e0" z3="1.120850810052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110153898466e1" y3="9.251448660388e0" z3="-1.509779554831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106754761365e1" y3="1.067503423033e1" z3="9.744983372052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227800462909e1" y3="1.136374484250e1" z3="9.615084422753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479495045551e1" y3="8.512042998554e0" z3="2.238331675937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355346930542e1" y3="9.167096663920e0" z3="-8.560512967814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353137826582e1" y3="1.068020302314e1" z3="-1.542360076665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477312628767e1" y3="1.139461438149e1" z3="8.455647701860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720523599944e1" y3="8.560582930879e0" z3="1.844202718275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598354753077e1" y3="9.249786803415e0" z3="2.224210797714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598318153193e1" y3="1.068113808065e1" z3="1.398042635711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721998679475e1" y3="1.137668034486e1" z3="1.218811405452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966548597590e1" y3="8.515532316368e0" z3="2.137070306575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842124801129e1" y3="9.235257230298e0" z3="2.337842371419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843337278665e1" y3="1.066506870522e1" z3="2.483752356227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968530407712e1" y3="1.136677262554e1" z3="2.396672288091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.045922370791e-2" y3="1.276779015352e1" z3="8.156623653882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.184842497137e0" y3="1.350203228858e1" z3="1.986088132284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202519663065e0" y3="1.490330497393e1" z3="1.195272290737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.770167225472e-3" y3="1.562322051214e1" z3="-2.690908765584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499099961612e0" y3="1.277643482817e1" z3="2.176957346787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270201850947e0" y3="1.343328600398e1" z3="-1.393623291427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289386611303e0" y3="1.492239449827e1" z3="-2.100450800333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493545480442e0" y3="1.562526739626e1" z3="1.870994990246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918958220076e0" y3="1.276583351618e1" z3="3.329895659185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705371720771e0" y3="1.348336671686e1" z3="3.089481317198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694346659387e0" y3="1.491351304731e1" z3="3.043633050756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923189049365e0" y3="1.561423583379e1" z3="2.747357981679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360170023051e0" y3="1.275210892888e1" z3="3.040795475537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151250936493e0" y3="1.347454719903e1" z3="3.165876492216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162418950890e0" y3="1.489098120673e1" z3="2.795583062766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388416410250e0" y3="1.555825704689e1" z3="2.105351182502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822629729125e0" y3="1.272109429702e1" z3="2.734171112581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590208575426e0" y3="1.343975685307e1" z3="3.199471219273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579393658567e0" y3="1.483805054452e1" z3="2.581522397136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.779909443623e0" y3="1.552738059123e1" z3="-1.528978221405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230162574440e1" y3="1.275295678135e1" z3="2.279012030947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105328856538e1" y3="1.339021403811e1" z3="2.826390978416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109395937051e1" y3="1.478643822888e1" z3="-1.821386329769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231178170195e1" y3="1.556567304609e1" z3="1.585480399982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475068138768e1" y3="1.280399344590e1" z3="1.083001260830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353266162063e1" y3="1.348444049206e1" z3="2.153146739475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351917529595e1" y3="1.490519221403e1" z3="2.426732719074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477413349277e1" y3="1.563772957029e1" z3="2.437969956501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726220514365e1" y3="1.282200945905e1" z3="-7.380498995855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599510592475e1" y3="1.358083839309e1" z3="-1.040642032940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600198202330e1" y3="1.496916428077e1" z3="3.021039997532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723631244000e1" y3="1.563410778122e1" z3="2.929037408179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970252125116e1" y3="1.279256778213e1" z3="2.571826094263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849816943375e1" y3="1.351112668309e1" z3="2.188206333733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847669520867e1" y3="1.490559507322e1" z3="2.531262914931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970471572012e1" y3="1.560627723240e1" z3="2.054266699054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.318935294962e-2" y3="1.709336269398e1" z3="-2.017045866340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231748157767e0" y3="1.775533462746e1" z3="1.022821031873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227677110257e0" y3="1.915180931197e1" z3="1.338469322863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.398651145662e-2" y3="1.984384509170e1" z3="1.006210761114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471830627682e0" y3="1.703314781834e1" z3="2.149611399908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269367749063e0" y3="1.776420136680e1" z3="4.468163592915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264624394583e0" y3="1.914397567059e1" z3="9.170828683850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500634126832e0" y3="1.985174823960e1" z3="1.608687525822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919931757325e0" y3="1.701729288566e1" z3="1.696259845255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711224704363e0" y3="1.773185600589e1" z3="2.315465357451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713709995828e0" y3="1.914984591488e1" z3="1.547796827548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946432983572e0" y3="1.985343132739e1" z3="1.130095390942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420711480091e0" y3="1.697290873282e1" z3="-1.702705210945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145870599680e0" y3="1.772082580476e1" z3="-1.877488763963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162568811645e0" y3="1.915317258432e1" z3="-3.953762600271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385251557057e0" y3="1.983520762882e1" z3="-2.400631304126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854743947581e0" y3="1.699670801279e1" z3="-1.442644960587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651201998505e0" y3="1.772325004902e1" z3="1.406647474883e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637855455821e0" y3="1.912836852788e1" z3="5.088976601190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860728026897e0" y3="1.983506233142e1" z3="1.034784986098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228562996105e1" y3="1.698624491886e1" z3="-1.438539591186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105612392207e1" y3="1.770293836967e1" z3="1.587946011688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107345634930e1" y3="1.911055238911e1" z3="6.109732997987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230745624893e1" y3="1.983722407239e1" z3="5.769423845408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479744323641e1" y3="1.703294631011e1" z3="1.220457834258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357191088908e1" y3="1.773855796553e1" z3="-2.264068766974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354617147357e1" y3="1.917378979003e1" z3="-3.403471204091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475331511379e1" y3="1.986799992768e1" z3="8.982282493398e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723042578361e1" y3="1.704305698106e1" z3="2.678870103349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600269317903e1" y3="1.774303205041e1" z3="1.901523830323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600382623414e1" y3="1.915853507606e1" z3="4.733353839326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721142367170e1" y3="1.983618323706e1" z3="1.320889230441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969188504289e1" y3="1.704195396173e1" z3="1.724922106721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845583462214e1" y3="1.774988452997e1" z3="2.027996654149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844848076634e1" y3="1.915721814459e1" z3="1.277052670980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966756009953e1" y3="1.986654631523e1" z3="1.349689037693e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.713626261359e-2" y3="1.637200993469e1" z3="-1.509589706617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.793551517184e0" y3="1.725354374954e1" z3="-1.447284115736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294896365428e1" y3="1.731027600527e1" z3="-1.472197165743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347888469365e0" y3="1.411605969588e1" z3="-1.450769871488e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.040674090565e1" y3="1.494671574593e1" z3="-1.321416788154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663304913886e1" y3="1.350629490219e1" z3="-1.359255385450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.286677822920e0" y3="9.926564860385e0" z3="-1.393859645851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.843314845180e0" y3="8.837337999097e0" z3="-1.492358457964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356601492471e1" y3="9.877420951025e0" z3="-1.358416857670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.185200471597e0" y3="8.903951380387e0" z3="-1.407371521865e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042376063030e1" y3="8.872579939110e0" z3="-1.397871695182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784357249938e1" y3="6.804318134864e0" z3="-1.376013507131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.865964626771e0" y3="2.511846433038e0" z3="-1.371599397169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.515391071949e0" y3="2.512816315612e0" z3="-1.360143562087e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414525483943e1" y3="2.511095730228e0" z3="-1.327772223045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291235805279e0" y3="1.479829084561e0" z3="-1.355055915670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.740237492731e0" y3="1.036654746893e0" z3="-1.585418691847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661801527348e1" y3="4.725862882602e-1" z3="-1.445306734651e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0137,-.035,.1033;-1.1896,.6784,.0907;-1.1741,2.1069,-.1598;.0279,2.876,.0984;2.5206,-.01,.1197;1.2628,.6941,-.1187;1.2761,2.1796,-.0689;2.5197,2.8476,.2497;4.9534,.0015,.1646;3.7224,.7058,.1579;3.6969,2.1109,.1939;4.9234,2.8523,-.0472;7.3877,-.0271,.047;6.1929,.6693,.0889;6.2218,2.1075,-.1668;7.4347,2.8433,.1079;9.8825,-.0185,.1564;8.6486,.7078,-.2228;8.6368,2.1333,.1833;9.8513,2.8488,.3649;12.289,-.0245,.2068;11.071,.6908,.2524;11.0699,2.13,.3294;12.2635,2.8643,.2304;14.7172,.0043,.0404;13.5097,.6822,.1622;13.4814,2.1182,-.0592;14.7663,2.8893,-.0623;17.2343,.0237,-.2145;15.9624,.7536,-.1887;15.9925,2.1708,.157;17.1926,2.8383,.2278;19.6828,.0153,.1187;18.4702,.7415,.0941;18.4299,2.1151,.173;19.6397,2.8523,-.079;.0177,4.2431,.1878;-1.2206,4.9654,.1958;-1.2204,6.3918,.2583;.0075,7.088,.2224;2.5075,4.2618,.3235;1.2651,4.9665,.2587;1.2461,6.361,.2386;2.4595,7.1092,.2718;4.9399,4.2768,.2333;3.7268,4.9739,.342;3.7106,6.3971,.2908;4.9213,7.068,.1457;7.4054,4.2453,.2031;6.1618,4.9585,.2357;6.1552,6.3791,.2044;7.3757,7.0526,.0909;9.8473,4.2641,.3677;8.618,4.9689,.2894;8.6026,6.3794,.1875;9.8351,7.0813,.1462;12.2803,4.2726,.2633;11.0632,4.9793,.3257;11.0456,6.4051,.2527;12.2863,7.1215,.2649;14.7417,4.3074,.2206;13.5286,4.9926,.2848;13.5228,6.402,.3381;14.763,7.0985,.3045;17.2211,4.2805,.1917;15.9757,4.987,.2159;15.9663,6.3881,.1839;17.178,7.1372,-.125;19.6803,4.2846,.1577;18.4391,4.9538,.1399;18.4777,6.387,-.1365;19.7056,7.1136,.1737;-.0361,8.4911,.1068;-1.2326,9.2281,.1802;-1.22,10.6595,.1813;-.0089,11.3862,.0902;2.4218,8.4889,.2435;1.2075,9.2019,-.1112;1.24,10.6781,-.1388;2.4862,11.3815,.2076;4.8976,8.4977,-.1974;3.6338,9.2428,-.0672;3.6801,10.668,.2213;4.9066,11.351,.2473;7.3963,8.4854,-.1653;6.1538,9.2375,-.249;6.1308,10.6606,.0565;7.3418,11.3352,.182;9.8099,8.5109,-.1077;8.5997,9.2421,.1213;8.5847,10.6065,.1837;9.821,11.3213,.2225;12.3009,8.4896,.1121;11.1015,9.2514,-.151;11.0675,10.675,.0974;12.278,11.3637,.0962;14.795,8.512,.2238;13.5535,9.1671,-.0856;13.5314,10.6802,-.1542;14.7731,11.3946,.0846;17.2052,8.5606,.1844;15.9835,9.2498,.2224;15.9832,10.6811,.1398;17.22,11.3767,.1219;19.6655,8.5155,.2137;18.4212,9.2353,.2338;18.4334,10.6651,.2484;19.6853,11.3668,.2397;.0105,12.7678,.0816;-1.1848,13.502,.1986;-1.2025,14.9033,.1195;-.0078,15.6232,-.2691;2.4991,12.7764,.2177;1.2702,13.4333,-.1394;1.2894,14.9224,-.21;2.4935,15.6253,.1871;4.919,12.7658,.333;3.7054,13.4834,.3089;3.6943,14.9135,.3044;4.9232,15.6142,.2747;7.3602,12.7521,.3041;6.1513,13.4745,.3166;6.1624,14.891,.2796;7.3884,15.5583,.2105;9.8226,12.7211,.2734;8.5902,13.4398,.3199;8.5794,14.8381,.2582;9.7799,15.5274,-.1529;12.3016,12.753,.2279;11.0533,13.3902,.2826;11.094,14.7864,-.0182;12.3118,15.5657,.1585;14.7507,12.804,.1083;13.5327,13.4844,.2153;13.5192,14.9052,.2427;14.7741,15.6377,.2438;17.2622,12.822,-.0738;15.9951,13.5808,-.1041;16.002,14.9692,.3021;17.2363,15.6341,.2929;19.7025,12.7926,.2572;18.4982,13.5111,.2188;18.4767,14.9056,.2531;19.7047,15.6063,.2054;.0132,17.0934,-.2017;-1.2317,17.7553,.1023;-1.2277,19.1518,.1338;.024,19.8438,.1006;2.4718,17.0331,.215;1.2694,17.7642,.0447;1.2646,19.144,.0917;2.5006,19.8517,.1609;4.9199,17.0173,.1696;3.7112,17.7319,.2315;3.7137,19.1498,.1548;4.9464,19.8534,.113;7.4207,16.9729,-.1703;6.1459,17.7208,-.1877;6.1626,19.1532,-.0395;7.3853,19.8352,-.024;9.8547,16.9967,-.0144;8.6512,17.7233,.0001;8.6379,19.1284,.0051;9.8607,19.8351,.1035;12.2856,16.9862,-.1439;11.0561,17.7029,.0159;11.0735,19.1106,.0611;12.3075,19.8372,.0577;14.7974,17.0329,.122;13.5719,17.7386,-.2264;13.5462,19.1738,-.034;14.7533,19.868,.009;17.2304,17.0431,.2679;16.0027,17.743,.1902;16.0038,19.1585,.0473;17.2114,19.8362,.0132;19.6919,17.042,.1725;18.4558,17.7499,.2028;18.4485,19.1572,.1277;19.6676,19.8665,.135;-.0971,16.372,-1.5096;6.7936,17.2535,-1.4473;12.949,17.3103,-1.4722;1.3479,14.1161,-1.4508;10.4067,14.9467,-1.3214;16.633,13.5063,-1.3593;1.2867,9.9266,-1.3939;6.8433,8.8373,-1.4924;13.566,9.8774,-1.3584;4.1852,8.904,-1.4074;10.4238,8.8726,-1.3979;17.8436,6.8043,-1.376;-1.866,2.5118,-1.3716;5.5154,2.5128,-1.3601;14.1453,2.5111,-1.3278;1.2912,1.4798,-1.3551;8.7402,1.0367,-1.5854;16.618,.4726,-1.4453;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="59">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.374181745441e-2" y3="-3.503757594232e-2" z3="1.033066584923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189606947738e0" y3="6.784367635026e-1" z3="9.073025821653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174146740094e0" y3="2.106915614344e0" z3="-1.598438665488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.794277179134e-2" y3="2.876018891444e0" z3="9.835874496927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520574208139e0" y3="-1.004295547938e-2" z3="1.196696767971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262782470166e0" y3="6.940628277867e-1" z3="-1.187096331829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276110279720e0" y3="2.179591025153e0" z3="-6.890320415789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519668034507e0" y3="2.847645924150e0" z3="2.497292781564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953423628755e0" y3="1.536295673848e-3" z3="1.646013728149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722395540751e0" y3="7.058367778834e-1" z3="1.578979047226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696916877178e0" y3="2.110903383063e0" z3="1.939416241025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923435733714e0" y3="2.852264477704e0" z3="-4.721699911186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387736389036e0" y3="-2.709806469530e-2" z3="4.700682915286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192874576231e0" y3="6.693069431810e-1" z3="8.888654321876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.221829724001e0" y3="2.107522796690e0" z3="-1.667795460827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434650950598e0" y3="2.843316162779e0" z3="1.079199579565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882549635682e0" y3="-1.848716905719e-2" z3="1.564413911332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648552359550e0" y3="7.078055800269e-1" z3="-2.227591387017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636780077560e0" y3="2.133342327085e0" z3="1.833139195737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851309876434e0" y3="2.848838675197e0" z3="3.648553568828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228902702673e1" y3="-2.447007450777e-2" z3="2.067882008099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107096645269e1" y3="6.907855029346e-1" z3="2.524481170457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106985702192e1" y3="2.129969462610e0" z3="3.293746164815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226348435292e1" y3="2.864336146790e0" z3="2.304121360500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471724037309e1" y3="4.262235974278e-3" z3="4.042829949894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350969050209e1" y3="6.821973671897e-1" z3="1.621731453374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348138851581e1" y3="2.118204071328e0" z3="-5.919989119415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476630187111e1" y3="2.889312537550e0" z3="-6.226389083488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723432844106e1" y3="2.372888963927e-2" z3="-2.145384375694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596242814310e1" y3="7.536281641248e-1" z3="-1.887201787146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599253013659e1" y3="2.170757144518e0" z3="1.570051139374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719259136769e1" y3="2.838280444377e0" z3="2.277991560163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968282909851e1" y3="1.528906276850e-2" z3="1.186527336948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847023730709e1" y3="7.414511975723e-1" z3="9.410403727815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842994225335e1" y3="2.115072820116e0" z3="1.729905967780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963967570264e1" y3="2.852272631588e0" z3="-7.898268869006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.766182391813e-2" y3="4.243078784974e0" z3="1.877653225404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220598672152e0" y3="4.965387013946e0" z3="1.958020596240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220350928264e0" y3="6.391794667864e0" z3="2.582834950676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.467015629964e-3" y3="7.088042858014e0" z3="2.224128262459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507542614339e0" y3="4.261810381432e0" z3="3.235478766305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265140905781e0" y3="4.966521299346e0" z3="2.587089417808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246132840138e0" y3="6.361044135812e0" z3="2.386040533246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459489928089e0" y3="7.109239971212e0" z3="2.717617101250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939850080355e0" y3="4.276751414196e0" z3="2.333086160048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726818800832e0" y3="4.973900978307e0" z3="3.419610405938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710634353021e0" y3="6.397085609715e0" z3="2.908193921659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921346171015e0" y3="7.067951142267e0" z3="1.456708490638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405414315381e0" y3="4.245292302206e0" z3="2.030800972974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161813772003e0" y3="4.958491302925e0" z3="2.356828264140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155235487181e0" y3="6.379078448115e0" z3="2.044339953539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375679725731e0" y3="7.052641966117e0" z3="9.089088411949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847307368409e0" y3="4.264076380375e0" z3="3.677235368633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618028368264e0" y3="4.968868671038e0" z3="2.894487653834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602583128384e0" y3="6.379412682591e0" z3="1.875205954886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835115973367e0" y3="7.081324256776e0" z3="1.462123642151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228032555983e1" y3="4.272563340632e0" z3="2.633411675021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106317059145e1" y3="4.979299501526e0" z3="3.257014962169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104558286853e1" y3="6.405066560161e0" z3="2.526607501503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228627481961e1" y3="7.121521265818e0" z3="2.648702366272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474167001302e1" y3="4.307352213206e0" z3="2.206270078902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352858471301e1" y3="4.992550941716e0" z3="2.847868751540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352284120157e1" y3="6.401994648654e0" z3="3.381108776142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476298109321e1" y3="7.098513416120e0" z3="3.044699200408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722107751335e1" y3="4.280464297698e0" z3="1.917167738818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597570423770e1" y3="4.986974994172e0" z3="2.159082902123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596631695102e1" y3="6.388054863403e0" z3="1.838627252895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717798951206e1" y3="7.137191587436e0" z3="-1.250386345245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968033190142e1" y3="4.284646255812e0" z3="1.576733424577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843908370287e1" y3="4.953792237727e0" z3="1.398741631409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847774063011e1" y3="6.386997454152e0" z3="-1.364962599178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970562902151e1" y3="7.113615548246e0" z3="1.737218207894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.605873724369e-2" y3="8.491084054921e0" z3="1.067663891638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232603785299e0" y3="9.228118087498e0" z3="1.802120629597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219966438948e0" y3="1.065947142265e1" z3="1.813116712060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.896173251046e-3" y3="1.138615328354e1" z3="9.024971941357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.421824717129e0" y3="8.488935137972e0" z3="2.435190415477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207547898338e0" y3="9.201879810802e0" z3="-1.112095822706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239967864311e0" y3="1.067813506715e1" z3="-1.387615856584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486161889541e0" y3="1.138150286101e1" z3="2.075717716639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897649905255e0" y3="8.497741023618e0" z3="-1.974258925424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633802745517e0" y3="9.242787895069e0" z3="-6.720476556968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680113780440e0" y3="1.066800506794e1" z3="2.213122707978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906646063373e0" y3="1.135099068458e1" z3="2.473360055773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396283270289e0" y3="8.485353025537e0" z3="-1.653204767737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153768052168e0" y3="9.237487732350e0" z3="-2.489772088023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130763836892e0" y3="1.066062885117e1" z3="5.646824618325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.341755220296e0" y3="1.133517824562e1" z3="1.819600316867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809937469847e0" y3="8.510850787729e0" z3="-1.077361643368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599698652283e0" y3="9.242134086030e0" z3="1.213269673889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584651158561e0" y3="1.060650773921e1" z3="1.836953657243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821026208574e0" y3="1.132130942373e1" z3="2.224859059255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230090552945e1" y3="8.489555541187e0" z3="1.120850810052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110153898466e1" y3="9.251448660388e0" z3="-1.509779554831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106754761365e1" y3="1.067503423033e1" z3="9.744983372052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227800462909e1" y3="1.136374484250e1" z3="9.615084422753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479495045551e1" y3="8.512042998554e0" z3="2.238331675937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355346930542e1" y3="9.167096663920e0" z3="-8.560512967814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353137826582e1" y3="1.068020302314e1" z3="-1.542360076665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477312628767e1" y3="1.139461438149e1" z3="8.455647701860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720523599944e1" y3="8.560582930879e0" z3="1.844202718275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598354753077e1" y3="9.249786803415e0" z3="2.224210797714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598318153193e1" y3="1.068113808065e1" z3="1.398042635711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721998679475e1" y3="1.137668034486e1" z3="1.218811405452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966548597590e1" y3="8.515532316368e0" z3="2.137070306575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842124801129e1" y3="9.235257230298e0" z3="2.337842371419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843337278665e1" y3="1.066506870522e1" z3="2.483752356227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968530407712e1" y3="1.136677262554e1" z3="2.396672288091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.045922370791e-2" y3="1.276779015352e1" z3="8.156623653882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.184842497137e0" y3="1.350203228858e1" z3="1.986088132284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202519663065e0" y3="1.490330497393e1" z3="1.195272290737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.770167225472e-3" y3="1.562322051214e1" z3="-2.690908765584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499099961612e0" y3="1.277643482817e1" z3="2.176957346787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270201850947e0" y3="1.343328600398e1" z3="-1.393623291427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289386611303e0" y3="1.492239449827e1" z3="-2.100450800333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493545480442e0" y3="1.562526739626e1" z3="1.870994990246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918958220076e0" y3="1.276583351618e1" z3="3.329895659185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705371720771e0" y3="1.348336671686e1" z3="3.089481317198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694346659387e0" y3="1.491351304731e1" z3="3.043633050756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923189049365e0" y3="1.561423583379e1" z3="2.747357981679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360170023051e0" y3="1.275210892888e1" z3="3.040795475537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151250936493e0" y3="1.347454719903e1" z3="3.165876492216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162418950890e0" y3="1.489098120673e1" z3="2.795583062766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388416410250e0" y3="1.555825704689e1" z3="2.105351182502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822629729125e0" y3="1.272109429702e1" z3="2.734171112581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590208575426e0" y3="1.343975685307e1" z3="3.199471219273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579393658567e0" y3="1.483805054452e1" z3="2.581522397136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.779909443623e0" y3="1.552738059123e1" z3="-1.528978221405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230162574440e1" y3="1.275295678135e1" z3="2.279012030947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105328856538e1" y3="1.339021403811e1" z3="2.826390978416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109395937051e1" y3="1.478643822888e1" z3="-1.821386329769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231178170195e1" y3="1.556567304609e1" z3="1.585480399982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475068138768e1" y3="1.280399344590e1" z3="1.083001260830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353266162063e1" y3="1.348444049206e1" z3="2.153146739475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351917529595e1" y3="1.490519221403e1" z3="2.426732719074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477413349277e1" y3="1.563772957029e1" z3="2.437969956501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726220514365e1" y3="1.282200945905e1" z3="-7.380498995855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599510592475e1" y3="1.358083839309e1" z3="-1.040642032940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600198202330e1" y3="1.496916428077e1" z3="3.021039997532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723631244000e1" y3="1.563410778122e1" z3="2.929037408179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970252125116e1" y3="1.279256778213e1" z3="2.571826094263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849816943375e1" y3="1.351112668309e1" z3="2.188206333733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847669520867e1" y3="1.490559507322e1" z3="2.531262914931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970471572012e1" y3="1.560627723240e1" z3="2.054266699054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.318935294962e-2" y3="1.709336269398e1" z3="-2.017045866340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231748157767e0" y3="1.775533462746e1" z3="1.022821031873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227677110257e0" y3="1.915180931197e1" z3="1.338469322863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.398651145662e-2" y3="1.984384509170e1" z3="1.006210761114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471830627682e0" y3="1.703314781834e1" z3="2.149611399908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269367749063e0" y3="1.776420136680e1" z3="4.468163592915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264624394583e0" y3="1.914397567059e1" z3="9.170828683850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500634126832e0" y3="1.985174823960e1" z3="1.608687525822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919931757325e0" y3="1.701729288566e1" z3="1.696259845255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711224704363e0" y3="1.773185600589e1" z3="2.315465357451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713709995828e0" y3="1.914984591488e1" z3="1.547796827548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946432983572e0" y3="1.985343132739e1" z3="1.130095390942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420711480091e0" y3="1.697290873282e1" z3="-1.702705210945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145870599680e0" y3="1.772082580476e1" z3="-1.877488763963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162568811645e0" y3="1.915317258432e1" z3="-3.953762600271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385251557057e0" y3="1.983520762882e1" z3="-2.400631304126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854743947581e0" y3="1.699670801279e1" z3="-1.442644960587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651201998505e0" y3="1.772325004902e1" z3="1.406647474883e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637855455821e0" y3="1.912836852788e1" z3="5.088976601190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860728026897e0" y3="1.983506233142e1" z3="1.034784986098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228562996105e1" y3="1.698624491886e1" z3="-1.438539591186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105612392207e1" y3="1.770293836967e1" z3="1.587946011688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107345634930e1" y3="1.911055238911e1" z3="6.109732997987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230745624893e1" y3="1.983722407239e1" z3="5.769423845408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479744323641e1" y3="1.703294631011e1" z3="1.220457834258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357191088908e1" y3="1.773855796553e1" z3="-2.264068766974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354617147357e1" y3="1.917378979003e1" z3="-3.403471204091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475331511379e1" y3="1.986799992768e1" z3="8.982282493398e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723042578361e1" y3="1.704305698106e1" z3="2.678870103349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600269317903e1" y3="1.774303205041e1" z3="1.901523830323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600382623414e1" y3="1.915853507606e1" z3="4.733353839326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721142367170e1" y3="1.983618323706e1" z3="1.320889230441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969188504289e1" y3="1.704195396173e1" z3="1.724922106721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845583462214e1" y3="1.774988452997e1" z3="2.027996654149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844848076634e1" y3="1.915721814459e1" z3="1.277052670980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966756009953e1" y3="1.986654631523e1" z3="1.349689037693e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.713626261359e-2" y3="1.637200993469e1" z3="-1.509589706617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.793551517184e0" y3="1.725354374954e1" z3="-1.447284115736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294896365428e1" y3="1.731027600527e1" z3="-1.472197165743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347888469365e0" y3="1.411605969588e1" z3="-1.450769871488e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.040674090565e1" y3="1.494671574593e1" z3="-1.321416788154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663304913886e1" y3="1.350629490219e1" z3="-1.359255385450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.286677822920e0" y3="9.926564860385e0" z3="-1.393859645851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.843314845180e0" y3="8.837337999097e0" z3="-1.492358457964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356601492471e1" y3="9.877420951025e0" z3="-1.358416857670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.185200471597e0" y3="8.903951380387e0" z3="-1.407371521865e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042376063030e1" y3="8.872579939110e0" z3="-1.397871695182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784357249938e1" y3="6.804318134864e0" z3="-1.376013507131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.865964626771e0" y3="2.511846433038e0" z3="-1.371599397169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.515391071949e0" y3="2.512816315612e0" z3="-1.360143562087e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414525483943e1" y3="2.511095730228e0" z3="-1.327772223045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291235805279e0" y3="1.479829084561e0" z3="-1.355055915670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.740237492731e0" y3="1.036654746893e0" z3="-1.585418691847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661801527348e1" y3="4.725862882602e-1" z3="-1.445306734651e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0137,-.035,.1033;-1.1896,.6784,.0907;-1.1741,2.1069,-.1598;.0279,2.876,.0984;2.5206,-.01,.1197;1.2628,.6941,-.1187;1.2761,2.1796,-.0689;2.5197,2.8476,.2497;4.9534,.0015,.1646;3.7224,.7058,.1579;3.6969,2.1109,.1939;4.9234,2.8523,-.0472;7.3877,-.0271,.047;6.1929,.6693,.0889;6.2218,2.1075,-.1668;7.4347,2.8433,.1079;9.8825,-.0185,.1564;8.6486,.7078,-.2228;8.6368,2.1333,.1833;9.8513,2.8488,.3649;12.289,-.0245,.2068;11.071,.6908,.2524;11.0699,2.13,.3294;12.2635,2.8643,.2304;14.7172,.0043,.0404;13.5097,.6822,.1622;13.4814,2.1182,-.0592;14.7663,2.8893,-.0623;17.2343,.0237,-.2145;15.9624,.7536,-.1887;15.9925,2.1708,.157;17.1926,2.8383,.2278;19.6828,.0153,.1187;18.4702,.7415,.0941;18.4299,2.1151,.173;19.6397,2.8523,-.079;.0177,4.2431,.1878;-1.2206,4.9654,.1958;-1.2204,6.3918,.2583;.0075,7.088,.2224;2.5075,4.2618,.3235;1.2651,4.9665,.2587;1.2461,6.361,.2386;2.4595,7.1092,.2718;4.9399,4.2768,.2333;3.7268,4.9739,.342;3.7106,6.3971,.2908;4.9213,7.068,.1457;7.4054,4.2453,.2031;6.1618,4.9585,.2357;6.1552,6.3791,.2044;7.3757,7.0526,.0909;9.8473,4.2641,.3677;8.618,4.9689,.2894;8.6026,6.3794,.1875;9.8351,7.0813,.1462;12.2803,4.2726,.2633;11.0632,4.9793,.3257;11.0456,6.4051,.2527;12.2863,7.1215,.2649;14.7417,4.3074,.2206;13.5286,4.9926,.2848;13.5228,6.402,.3381;14.763,7.0985,.3045;17.2211,4.2805,.1917;15.9757,4.987,.2159;15.9663,6.3881,.1839;17.178,7.1372,-.125;19.6803,4.2846,.1577;18.4391,4.9538,.1399;18.4777,6.387,-.1365;19.7056,7.1136,.1737;-.0361,8.4911,.1068;-1.2326,9.2281,.1802;-1.22,10.6595,.1813;-.0089,11.3862,.0902;2.4218,8.4889,.2435;1.2075,9.2019,-.1112;1.24,10.6781,-.1388;2.4862,11.3815,.2076;4.8976,8.4977,-.1974;3.6338,9.2428,-.0672;3.6801,10.668,.2213;4.9066,11.351,.2473;7.3963,8.4854,-.1653;6.1538,9.2375,-.249;6.1308,10.6606,.0565;7.3418,11.3352,.182;9.8099,8.5109,-.1077;8.5997,9.2421,.1213;8.5847,10.6065,.1837;9.821,11.3213,.2225;12.3009,8.4896,.1121;11.1015,9.2514,-.151;11.0675,10.675,.0974;12.278,11.3637,.0962;14.795,8.512,.2238;13.5535,9.1671,-.0856;13.5314,10.6802,-.1542;14.7731,11.3946,.0846;17.2052,8.5606,.1844;15.9835,9.2498,.2224;15.9832,10.6811,.1398;17.22,11.3767,.1219;19.6655,8.5155,.2137;18.4212,9.2353,.2338;18.4334,10.6651,.2484;19.6853,11.3668,.2397;.0105,12.7678,.0816;-1.1848,13.502,.1986;-1.2025,14.9033,.1195;-.0078,15.6232,-.2691;2.4991,12.7764,.2177;1.2702,13.4333,-.1394;1.2894,14.9224,-.21;2.4935,15.6253,.1871;4.919,12.7658,.333;3.7054,13.4834,.3089;3.6943,14.9135,.3044;4.9232,15.6142,.2747;7.3602,12.7521,.3041;6.1513,13.4745,.3166;6.1624,14.891,.2796;7.3884,15.5583,.2105;9.8226,12.7211,.2734;8.5902,13.4398,.3199;8.5794,14.8381,.2582;9.7799,15.5274,-.1529;12.3016,12.753,.2279;11.0533,13.3902,.2826;11.094,14.7864,-.0182;12.3118,15.5657,.1585;14.7507,12.804,.1083;13.5327,13.4844,.2153;13.5192,14.9052,.2427;14.7741,15.6377,.2438;17.2622,12.822,-.0738;15.9951,13.5808,-.1041;16.002,14.9692,.3021;17.2363,15.6341,.2929;19.7025,12.7926,.2572;18.4982,13.5111,.2188;18.4767,14.9056,.2531;19.7047,15.6063,.2054;.0132,17.0934,-.2017;-1.2317,17.7553,.1023;-1.2277,19.1518,.1338;.024,19.8438,.1006;2.4718,17.0331,.215;1.2694,17.7642,.0447;1.2646,19.144,.0917;2.5006,19.8517,.1609;4.9199,17.0173,.1696;3.7112,17.7319,.2315;3.7137,19.1498,.1548;4.9464,19.8534,.113;7.4207,16.9729,-.1703;6.1459,17.7208,-.1877;6.1626,19.1532,-.0395;7.3853,19.8352,-.024;9.8547,16.9967,-.0144;8.6512,17.7233,.0001;8.6379,19.1284,.0051;9.8607,19.8351,.1035;12.2856,16.9862,-.1439;11.0561,17.7029,.0159;11.0735,19.1106,.0611;12.3075,19.8372,.0577;14.7974,17.0329,.122;13.5719,17.7386,-.2264;13.5462,19.1738,-.034;14.7533,19.868,.009;17.2304,17.0431,.2679;16.0027,17.743,.1902;16.0038,19.1585,.0473;17.2114,19.8362,.0132;19.6919,17.042,.1725;18.4558,17.7499,.2028;18.4485,19.1572,.1277;19.6676,19.8665,.135;-.0971,16.372,-1.5096;6.7936,17.2535,-1.4473;12.949,17.3103,-1.4722;1.3479,14.1161,-1.4508;10.4067,14.9467,-1.3214;16.633,13.5063,-1.3593;1.2867,9.9266,-1.3939;6.8433,8.8373,-1.4924;13.566,9.8774,-1.3584;4.1852,8.904,-1.4074;10.4238,8.8726,-1.3979;17.8436,6.8043,-1.376;-1.866,2.5118,-1.3716;5.5154,2.5128,-1.3601;14.1453,2.5111,-1.3278;1.2912,1.4798,-1.3551;8.7402,1.0367,-1.5854;16.618,.4726,-1.4453;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35871.2532644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.0330011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0724401</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36814.7288125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35739.1208917</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.2584342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.7062186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1133643</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0643061</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.6760905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.7749974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0781637</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2110365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.8056502</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0471326</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0548712</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.4335091</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1614301</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9469585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.1252068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2467142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0385043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1122601</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2238399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5594247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3021020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2058660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3901306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9475003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1875522</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2817723</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9663283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2045220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2273870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8471535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1950164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2104694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5624538</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2025012</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2091334</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4170360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2018238</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2057209</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2902102</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2035860</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1982233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2219079</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2043548</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1873518</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1689936</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2037518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1833182</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1640585</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2031660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1814851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1727064</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2033685</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1798617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1739876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2030455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1781697</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1846048</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2031915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1770551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1903659</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2032025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1768587</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1916448</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2032564</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="24">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1766918</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1900158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2032954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="25">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1764948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1869069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2032857</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.177652</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.828667323145e-2 2.307854151193e-1 -1.914037894677e-1 -2.306368207355e-1 -3.664412408092e-1 -4.744472948732e-2 3.258895107190e-2 4.208596898112e-1 -1.943000882089e-1 -2.726631124458e-2 -1.625676851310e-2 8.675391026620e-2 -1.645268031959e-1 -1.834835197473e-2 1.154640900235e-1 2.890614893455e-1 -4.159574357967e-1 -2.685886197734e-1 6.947848535298e-2 -8.240939115545e-2 9.761495076011e-2 1.120995560287e-1 1.275604039842e-1 4.274964107120e-2 5.011602137408e-1 -3.808481757529e-1 -2.514902661275e-1 -4.269444496835e-1 -5.201337071134e-1 -4.719285291507e-2 5.487053854219e-2 9.094439196721e-1 -1.583937016131e-1 -4.308781766668e-2 -1.873735276284e-2 -1.759230840198e-1 -1.343563061185e-1 -1.780419207880e-1 -1.045686309500e-1 -1.291803735328e-1 -1.136891360252e-1 -1.362205831698e-1 -4.421564918608e-1 8.531502951963e-2 -7.969721928020e-2 3.622582833946e-1 1.887327217128e-1 1.434074970447e-1 -3.565914385620e-2 4.177284298299e-3 
-1.280155880933e-1 7.305481103009e-2 -9.667038521493e-3 -2.936305144186e-1 -1.334797136588e-1 4.240882059821e-1 -7.952271036331e-2 1.210497495834e-1 -4.133480151506e-1 -1.149399674700e-1 5.312151563795e-1 -3.545985344793e-2 2.819052400230e-2 -4.042212322610e-1 -1.338286790030e-1 1.092520651589e-1 4.344182950784e-2 5.701106066604e-1 -8.992187298318e-2 -1.915631050385e-1 -3.541025759387e-1 -1.035835098118e-2 1.387893825667e-1 2.945075919144e-1 -5.343072273997e-2 1.746162771389e-1 -4.588247588671e-1 -1.544110076553e-1 4.592374591756e-1 6.880329759418e-1 -2.785671423325e-1 -4.874456476842e-1 -2.556574472095e-1 2.288007546243e-1 8.419191197590e-1 -1.022414834973e0 2.378656904267e-1 -1.070621765034e0 5.492712549539e-1 1.617257334499e-1 4.195660834134e-1 -2.405880834501e-1 -1.320336363919e-1 1.979052442396e-1 1.265842106946e-1 8.222584451596e-2 6.086192233070e-1 -1.821654776421e-1 3.888824240599e-3 -4.592387934075e-1 1.575101615995e-1 -6.736928637335e-2 -5.066619229863e-1 -1.318077965557e-1 -4.542008717964e-2 
4.145597883856e-1 2.636196256075e-1 -1.867582467190e-1 1.379842285269e-1 2.549420144940e-1 1.414680989357e-1 -1.810488950642e-1 2.152294748327e-2 6.840113204750e-2 4.758950038336e-1 -2.085917987454e-1 -7.739826902033e-2 -5.522747773208e-2 2.741758743960e-1 6.347705584911e-2 -3.802698718700e-1 -1.831517690500e-2 -9.653614975756e-2 6.549779264217e-2 -1.402731200176e-1 7.619283055780e-2 -3.487662623343e-1 3.643933253811e-1 2.440261202978e-1 2.088380990078e-1 -6.683084200815e-3 1.827501465179e-1 2.835270465087e-1 8.991400144132e-2 6.583893525255e-2 -1.583694542472e-1 1.776979655315e-1 9.559084964523e-2 4.468062274319e-1 -3.817783651437e-2 3.248584779364e-2 -2.677198329647e-1 4.295540459921e-1 -2.151694931308e-1 -2.466543677181e-1 2.637836587316e-2 1.249746916550e-1 5.383138674318e-2 -2.903391511587e-1 -5.813504680029e-2 1.349555766307e-1 -9.749191789485e-2 -1.357009472105e-1 1.175920374704e-1 2.424650616470e-1 1.785888438167e-1 -3.077877353520e-1 -4.063220049017e-2 -1.464860102872e-1 9.529989220860e-2 
-3.477145865085e-1 7.106848343084e-2 1.222527693183e-1 -2.157328372836e-1 1.987159515293e-1 7.617307794847e-3 -3.065392047000e-1 1.123329024258e-1 9.171721605218e-2 -1.291723296450e-1 2.279416527460e-1 1.037439877426e-1 1.603373380671e-1 1.458724951654e-1 -2.429343951133e-1 -2.704108225870e-1 1.181392017359e-1 1.394930805640e-1 1.682520844883e-2 1.051906447397e-1 3.731081242807e-1 1.426596176091e-1 6.067811297984e-2 -3.131880147572e-1 1.206612617342e-1 -1.537438080351e-1 1.880053291701e-1 3.364154572448e-2 -3.938967785927e-2 -7.933495450559e-2 -6.162054456556e-2 2.210009146143e-1 5.653301590668e-2 -3.289548670068e-1 -4.187323188217e-3 7.840608866337e-2 2.609348500740e-1 -1.342154829146e-1 6.722965671228e-2 7.264443407848e-2 7.623238577863e-2 -1.214604697467e-1 2.898333677328e-2 1.828067735518e-1 -2.327425361833e-1 -1.271693133629e-1 1.210891645026e-1 -1.739622273109e-1 1.762247349163e-1 -1.032859963678e-1 1.222182377878e-1 7.152882407396e-2 1.930978347073e-1 -8.795527968744e-1 5.082364898964e-2 
-1.169992926295e-1 -6.563597669233e-2 -2.563262407359e-3 3.195235292549e-1 4.757398240754e-1 -3.085916328685e-1 -6.528469020117e-2 -9.259436394784e-2 2.393229678144e-2 -9.210081268574e-3 -1.975194061051e-1 9.712981319571e-2 -4.235886667462e-2 5.019091467079e-1 1.105495717727e-1 -9.556665484740e-1 7.976351927923e-2 -4.031682117288e-1 2.868422159721e-1 9.273176975169e-2 9.534345628786e-2 -3.655865054486e-2 2.174814513879e-1 -2.799657935463e-1 -1.245863630127e-1 -2.487948794025e-1 -4.177846466860e-1 -3.020869092193e-1 2.744652529285e-1 -1.831360363399e-1 -6.291992368110e-2 -2.778481081801e-1 2.283753645738e-1 -1.447159832465e-1 1.884013882861e-1 3.041379026748e-2 -5.822769273300e-2 4.110067375270e-1 -3.291166733228e-2 5.513913776022e-2 -2.001325847323e-1 2.321386997866e-1 -3.626473422260e-1 4.107546920720e-1 1.655997249317e-1 3.609565977013e-1 -9.162663256032e-2 -1.190330945885e-1 7.264842098203e-2 6.768809358313e-1 -2.291720532276e-1 -3.249013755284e-1 -5.164217132767e-1 -2.586220851599e-1 -1.002121015780e-1 
-8.905289326780e-2 2.127610362734e-1 -4.071070474964e-2 6.047013731092e-1 1.851420284926e-2 -3.535424250728e-2 2.230461052306e-1 -2.432897193176e-1 1.384962783679e-1 -3.572761702618e-1 -5.038115275396e-1 -6.075378391061e-1 6.832289223360e-3 1.708113493775e-1 6.695012942831e-2 -1.470061606571e-1 -1.181592588158e-1 2.819403892017e-1 -1.895139633882e-1 -1.366580783471e-2 -5.220379499916e-2 1.089184222885e-1 5.112425853539e-2 -6.079921492678e-2 1.776952356357e-1 9.510021428216e-2 -2.342601111474e-1 2.938920415109e-1 3.184231482816e-1 -1.734901514269e-1 3.658416106979e-1 -1.192953615526e-1 6.261501369221e-4 -1.967426860596e-1 1.050733527825e-1 -1.273347350247e-1 1.997814003913e-1 2.404740095189e-1 -1.471587623133e-1 3.166087760006e-1 -4.033101344481e-1 -3.015742451066e-1 -3.179373701167e-1 1.684780236231e-1 -7.357322467636e-2 1.792430990395e-1 6.814096316799e-2 1.931451513036e-2 -3.039767626819e-1 4.350922439764e-1 -1.689232148015e-1 -3.200891424790e-1 8.866539658384e-2 4.059686186266e-2 -2.374861657139e-1 
-7.154799704196e-1 2.567765991909e-1 -1.957493355678e-1 5.674307035065e-2 9.601220686938e-2 -2.775182216719e-1 -7.217493239992e-2 -1.006208171289e-1 4.174227913269e-1 5.010615314634e-2 -7.202643981257e-2 3.394828346175e-1 -5.567232304443e-1 1.448303494554e-1 -9.454940000061e-2 1.465094927733e0 -4.418750562274e-1 -4.360320845814e-1 -9.109316739364e-1 -5.935770394032e-1 -3.190602277091e-2 2.324359063742e-1 -3.028967718938e-1 1.216814121128e-1 1.453912665133e-1 5.010759216124e-2 -3.345560854130e-1 -4.073408697098e-2 8.148717470208e-2 7.186213521521e-2 8.473694281867e-2 -1.202158759643e-1 2.737785494039e-1 3.330032701707e-1 -6.098896124212e-3 2.086951941744e-1 -1.174581982736e-1 1.542591016436e-1 -2.361552887298e-1 4.413729401076e-2 2.067019684788e-1 -4.089424579082e-1 -1.599238216339e-1 1.655504296643e-1 -5.599872260776e-2 2.452468584739e-2 -1.606998953494e-2 4.027712736987e-1 3.132426468153e-2 2.429557586633e-1 -2.538584892865e-1 1.695099564854e-1 3.328770804223e-3 -4.136145972261e-1 1.024086666158e-1 
-2.423547854293e-1 1.552808117950e0 1.390863972698e-1 2.683829331879e-1 -4.042481517201e-1 -1.091153930512e-1 5.973321918883e-1 4.801513966377e-1 -1.669226893477e-1 2.697262324578e-1 -8.942165494289e-1 1.307348866470e0 -2.387315275087e-1 3.267253406557e-1 -2.219131479200e-1 -4.051395634141e-1 -2.852785902891e-1 7.607730936181e-3 -3.864555269608e-2 3.595785372381e-1 -3.844285680939e-1 -3.606478229098e-2 1.045703797614e-1 4.673719782929e-1 -2.119552436316e-1 -9.967716819248e-2 3.382931303595e-1 3.347880736376e-1 -1.048629187071e-1 1.115096236615e-1 -6.487044680612e-1 -7.724397438034e-1 -2.440204246368e-1 1.061267287112e0 4.055321209167e-2 2.220744635457e-1 1.894153195100e-1 -3.086506155207e-1 -4.513407092874e-2 7.276477812645e-2 -2.649866578224e-1 -2.449559552679e-1 1.065525879529e-1 -1.953826120788e-1 5.853629252661e-2 4.289933901210e-2 3.796047582601e-2 2.676241795022e-1 1.899890347901e-1 -2.357444945931e-1 2.249139699729e-1 -3.336750245948e-2 -2.316394247190e-1 -6.556708366109e-1 -3.171501591600e-1 
-1.995432077232e-2 2.206592095109e-1 2.077543439435e-2 5.133827215063e-1 5.782238508836e-1 1.227928794329e-1 -5.807916971717e-1 2.296581313513e-1 1.865594281383e-1 2.879038944100e-1 -1.820313688643e-1 -2.256469872769e-1 2.840062016890e-1 1.666496406005e-2 1.174908282018e-1 1.395464278999e-1 -1.067004108074e-1 1.451779061707e-1 -6.452213027173e-3 3.138437774105e-1 5.025409707605e-2 -1.738542494573e-1 -4.506957134494e-1 -9.677984003633e-2 3.720757675093e-2 -6.675494731391e-2 -6.793133902988e-2 1.729276205570e-1 -1.655730967481e-1 2.559837737622e-1 2.616658523566e-1 1.324380706507e-1 -1.938588302939e-2 1.865266494678e-1 -1.663659479915e-1 -1.740642524037e-1 -3.834571450961e-1 -2.800339067224e-1 -4.543757970756e-1 6.384096671574e-2 7.064051865096e-1 4.559567472750e-1 -1.079799164832e-1 1.014070011229e-1 3.850423025633e-1 -4.913653624080e-1 3.640757879342e-1 1.815396151359e-1 5.093020290918e-1 2.484740576158e-1 4.195417787369e-2 -1.126560433604e-1 -4.923470980028e-1 5.179285076234e-2 1.240884231980e-1 
-3.318544800146e-2 -1.382647130000e-1 7.346817062362e-1 -3.600648750602e-1 -1.055449062209e0 -5.622943557700e-1 2.273899047049e-1 -5.783895145475e-2 1.390825882095e-1 1.460651721491e-1 1.661504099832e-1 4.787624592652e-2 -8.510986364910e-2 2.854633080383e-1 -1.546737849364e-1 -1.777340513136e-1 1.838578237165e-1 -1.728205248521e-1 -2.872653660707e-1 -1.961678170397e-1 -3.481177347434e-1 2.947906984419e-1 2.596053644752e-1 -2.081422924219e-2 8.359631544022e-2 8.696824518243e-2 1.734924467656e-1 3.131231524963e-2 5.458295881109e-2 4.357487052837e-2 -6.778429301032e-2 -1.117403035585e-1 7.548158222415e-2 9.412825590492e-2 -5.086665578498e-2 6.739640201825e-2 5.082051417608e-1 -3.895260320351e-2 -4.333137386469e-1 -1.284235899410e-1 8.740540015887e-2 2.821881328990e-1 -1.342969225991e-1 2.044359494495e-1 -4.175617545725e-1 -2.176014883274e-1 5.761221917866e-2 2.218278481430e-1 3.100953519474e-1 2.701384092514e-2 1.522836239645e-1 1.925839021206e-1 3.555718399025e-1 -6.296739329579e-1 -9.590674916632e-2 
1.770610815080e-1 -1.430567739860e-1 -3.162459568640e-1 5.493022262180e-1 5.807699652446e-1 2.598515135374e-3 5.197174744257e-1 2.089661666519e-1 8.995564891598e-1 -2.833753463657e-1 6.457116284889e-1 -2.215398398543e0 -2.289056096940e-1 1.820905998778e-1 1.715124734306e-2 1.086634598046e-1 -5.573129642212e-2 3.627922786917e-1 3.180082023164e-1 -5.199638121222e-2 1.641734002189e-1 -2.968583544624e-1 -6.875308700169e-1 -4.599235348791e-1 3.089994769844e-1 1.641320588998e-1 -8.934233593830e-2 5.576011092824e-2 -1.205598915279e-1 -2.596002933981e-1 4.367961014151e-2 -9.685391765797e-3 -7.406725097070e-2 -1.850186364207e-2 -9.675251102046e-2 3.090144913030e-2 1.838578998707e-1 -4.041269534157e-1 -3.382945935719e-2 5.137768338249e-2 -2.497160429392e-2 -1.920343564836e-1 -1.287338505240e-1 -1.604735665798e-1 3.187994335432e-1 4.085046425808e-1 -3.600459799343e-2 -2.678983110684e-1 -4.010225842215e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.695141849843e-2 -1.720077985813e-1 7.947856989449e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.215398398543e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.138930749396e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.215398398543e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018665688061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898691030630e-1 5.110679160064e-1 4.603681063923e-1 7.660464274422e-1 4.574247037409e-1 5.080075676565e-1 1.762013221149e-1 4.856680314094e-1 5.011422799553e-2 3.470601923219e-2 3.937065344449e-3 2.987475641394e-2 4.538044124955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017208648615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924943321940e-1 5.101423355134e-1 4.637507931270e-1 7.619693253563e-1 4.520051781934e-1 4.801780777238e-1 1.814854771612e-1 5.129086534041e-1 4.592685366655e-2 2.679390775366e-2 4.702682989656e-3 3.549903213308e-2 4.935199939878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984360828902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848602496659e-1 5.898244561492e-1 3.807145628762e-1 5.874882958193e-1 3.838052416942e-1 5.542299477080e-1 2.972646110613e-1 5.174261452550e-1 5.172157079819e-2 6.298016196663e-2 5.952662559581e-2 5.935283393690e-2 5.516612637562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034194571774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053763904840e-1 5.047019926731e-1 4.572515087047e-1 7.683003664091e-1 4.802527299474e-1 5.119168424611e-1 1.794520504177e-1 4.666462995538e-1 4.980489879855e-2 3.192708488621e-2 7.837872996379e-3 2.513523495712e-2 4.559129948455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004799499594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973882545527e-1 5.098934265512e-1 4.535179008033e-1 7.560058952934e-1 4.542448902886e-1 5.079630254189e-1 1.765221848018e-1 4.884693455398e-1 4.792212085086e-2 3.330066844770e-2 4.561126221291e-3 2.837405292497e-2 4.663660789996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984009794557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959053974445e-1 5.863384984694e-1 3.864687771046e-1 5.957368680755e-1 3.943812270325e-1 5.094185289813e-1 2.816103444973e-1 5.552479148778e-1 5.631316038209e-2 5.647512795560e-2 5.751994879972e-2 5.978808248224e-2 4.880591845382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981081046249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837793318237e-1 5.922709674625e-1 3.890104272011e-1 5.764877197683e-1 3.754356273480e-1 5.161049953331e-1 2.898950580542e-1 5.713639372241e-1 5.365040144575e-2 5.234177758089e-2 6.566337015852e-2 6.540348051948e-2 4.967395232899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020141972222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884343486012e-1 5.120136355937e-1 4.579987079492e-1 7.707518144996e-1 4.609823353819e-1 5.003627498253e-1 1.827291476753e-1 4.848277027413e-1 4.774712350294e-2 3.202398114455e-2 5.452757434181e-3 2.921765421153e-2 4.760001366173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991028916473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757580746849e-1 5.198601800366e-1 4.531087739769e-1 7.569593000986e-1 4.309108203861e-1 5.002489719720e-1 1.764319727478e-1 5.136579733873e-1 4.772149689515e-2 3.238243637960e-2 2.379162464578e-3 3.484020667225e-2 4.676954677084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997770495028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.656741526282e-1 5.248696291984e-1 4.369753840669e-1 7.403770665898e-1 4.448534847726e-1 5.141392792998e-1 1.891477167408e-1 5.122769453380e-1 4.746143291340e-2 3.449983270402e-2 2.971881024728e-3 3.560575998124e-2 4.891792976983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000409909873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855150939092e-1 5.177820290138e-1 4.334466068685e-1 7.324828186503e-1 4.746486806074e-1 5.199283878726e-1 1.852306448007e-1 4.841170683413e-1 4.734356018172e-2 3.612806271103e-2 5.995727337900e-3 2.905146436873e-2 4.873976520952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973137146326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974231069409e-1 5.846011766379e-1 3.913746195303e-1 5.798933078224e-1 3.952042700532e-1 5.473836735802e-1 2.835792270185e-1 5.212978963265e-1 4.893744298926e-2 5.804281203479e-2 6.332869415555e-2 5.023475840139e-2 5.183616083457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011494304950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047418604019e-1 5.166396028142e-1 4.568818807712e-1 7.381618282524e-1 4.732675846961e-1 5.041206785714e-1 1.648459336970e-1 4.918100471914e-1 4.655909296112e-2 3.276715500007e-2 6.044128859024e-3 2.780262965147e-2 4.785188208294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020212519959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926112523706e-1 5.096584907133e-1 4.644537004853e-1 7.598704554340e-1 4.527240521503e-1 4.775044076269e-1 1.862228530462e-1 5.148623574531e-1 4.520702101299e-2 2.551373271410e-2 4.881555737909e-3 3.567727646592e-2 5.102536474861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980657150813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836390490613e-1 5.923406467949e-1 3.836159208869e-1 5.818933262782e-1 3.752856138044e-1 5.519990763653e-1 2.996539893319e-1 5.225083494681e-1 5.214263133829e-2 6.278412825798e-2 5.806824263912e-2 6.089618704253e-2 5.582998954379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025518149792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027707555485e-1 5.027166817425e-1 4.353286505926e-1 7.525294671869e-1 4.708068039546e-1 5.131380714922e-1 1.955656436888e-1 4.872139502821e-1 4.826299122467e-2 3.469534293749e-2 6.673798892635e-3 2.665870304706e-2 4.915728920147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003312643444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013535864901e-1 5.191372048104e-1 4.535383490568e-1 7.318509782562e-1 4.856418447376e-1 5.024151577322e-1 1.679754385088e-1 4.814227502662e-1 4.483460102167e-2 3.255843536362e-2 8.273038435292e-3 2.652967608391e-2 4.778158268099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991447156383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.389665750184e-1 6.168530737952e-1 3.757598846777e-1 5.547472285288e-1 3.615688341504e-1 5.196024151709e-1 3.409052115178e-1 5.438011288879e-1 5.054894901361e-2 7.894148521561e-2 8.172317537652e-2 8.354844085514e-2 4.448075417535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968127980363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875837811284e-1 5.430187577588e-1 4.880424517749e-1 6.498924852128e-1 4.444927158430e-1 4.833942781557e-1 1.845161509741e-1 5.155251700441e-1 4.797538937253e-2 2.422818665062e-2 1.712325824201e-2 3.801686786735e-2 4.431848733895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001810047311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813633318322e-1 5.153554686064e-1 4.427202238195e-1 7.609622058306e-1 4.510179611248e-1 5.069202194979e-1 1.832203758474e-1 4.969402219939e-1 4.864540336014e-2 3.282119893754e-2 3.776023649875e-3 3.052840360024e-2 4.753900921083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991031823177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750917693676e-1 5.207783549311e-1 4.436447231538e-1 7.486344311687e-1 4.404874168797e-1 5.098158797176e-1 1.770865977267e-1 5.094129425828e-1 4.803217538839e-2 3.227293385420e-2 2.139334851923e-3 3.663993593366e-2 4.699532762105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004746240652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768236086599e-1 5.167249327118e-1 4.378729965257e-1 7.565235187699e-1 4.496315940592e-1 5.018589127505e-1 1.890138065860e-1 5.104069608468e-1 4.555082257373e-2 3.194351767355e-2 2.899986466895e-3 3.508448059531e-2 5.041110243258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985898417350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805239862286e-1 5.209687991168e-1 4.419315451980e-1 7.360109091748e-1 4.521601838969e-1 5.066414174880e-1 1.771572465717e-1 5.042543698558e-1 4.597261106184e-2 3.529969529902e-2 2.537625872883e-3 3.430822129884e-2 4.813180628645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014072206790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963977529420e-1 5.077591613145e-1 4.360828971022e-1 7.650556546533e-1 4.741415030394e-1 5.132511793410e-1 1.797166995605e-1 4.806739328885e-1 4.743143908270e-2 3.292499694894e-2 5.497843550213e-3 2.733263595363e-2 4.780651041264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013511125248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022727452498e-1 5.056867571493e-1 4.500026576915e-1 7.560417382777e-1 4.664991524836e-1 5.027414443852e-1 1.814135097017e-1 4.866674868763e-1 4.776344631577e-2 3.466957314693e-2 5.299305795712e-3 2.738198628336e-2 4.707132189064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025911720598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916697336788e-1 5.094793666866e-1 4.655975733742e-1 7.782566484709e-1 4.551832170793e-1 4.760372105543e-1 1.774141877651e-1 5.098859689565e-1 4.616448624140e-2 2.678869521780e-2 4.504520171178e-3 3.534813293213e-2 4.958197946936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973774712901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988657133284e-1 5.844932102494e-1 3.894958595907e-1 5.811302596309e-1 4.074174281227e-1 5.481107680328e-1 2.826145760040e-1 5.077921247936e-1 5.015883485237e-2 5.850622448170e-2 5.865782055559e-2 5.442978840387e-2 5.210210485503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987879867315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832778717425e-1 5.916815247781e-1 3.808169695832e-1 5.797144598414e-1 3.879511194693e-1 5.533915516416e-1 2.925256594184e-1 5.281453162148e-1 5.099472984393e-2 6.258074634792e-2 6.372575281966e-2 5.938642598069e-2 5.368773963302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983998501937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911204329563e-1 5.842726042369e-1 3.828466862899e-1 5.912310476807e-1 3.916887717851e-1 5.440813803566e-1 2.905995735141e-1 5.268291103609e-1 4.901572769967e-2 6.159153053906e-2 6.128277461033e-2 5.411472207793e-2 5.532413982934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988270054183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901341521462e-1 5.872939946244e-1 3.920743813652e-1 5.728011624367e-1 3.825675784522e-1 5.447438958116e-1 3.009469689756e-1 5.296810435567e-1 5.170894316112e-2 6.052260784950e-2 6.527451601271e-2 5.813451297616e-2 5.238629681458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037403408148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054477585224e-1 5.084637155695e-1 4.855697476468e-1 7.689482945110e-1 4.796408516516e-1 4.643468323863e-1 1.712698857636e-1 4.937824303242e-1 4.636011538510e-2 2.581423564670e-2 8.955524959727e-3 2.983563631033e-2 4.896837947087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996442330173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787323587689e-1 5.170804239719e-1 4.476915482483e-1 7.521589776454e-1 4.467196918922e-1 4.958135384866e-1 1.841520085781e-1 5.056619096460e-1 4.673878924579e-2 3.391860470046e-2 2.146673414375e-3 3.733530435288e-2 4.829250122245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995712305124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749782724770e-1 5.199199176650e-1 4.460986485088e-1 7.512688306946e-1 4.333530450656e-1 5.064524281881e-1 1.799220105526e-1 5.159087849581e-1 4.757688060274e-2 3.456328468405e-2 2.209978640729e-3 3.567247926005e-2 4.778774382635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013079494749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889345296691e-1 5.130001840329e-1 4.480890874860e-1 7.431586854898e-1 4.709218329839e-1 5.120416064074e-1 1.916635407401e-1 4.806660075670e-1 4.945101896020e-2 3.468703694820e-2 6.325025441646e-3 2.837502540956e-2 4.576591361355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013843967824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876449397441e-1 5.130689323034e-1 4.493667901411e-1 7.585716578666e-1 4.647333991886e-1 5.118110715614e-1 1.851831209884e-1 4.800553763075e-1 5.001612179312e-2 3.395551314320e-2 5.868418005139e-3 2.797835940353e-2 4.559026737815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973314317716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886345935789e-1 5.899255455286e-1 3.729381627288e-1 5.801681199895e-1 3.886511956222e-1 5.570328973924e-1 2.872462937619e-1 5.293365576125e-1 5.026936752133e-2 5.980667773503e-2 6.471435239732e-2 5.229899254146e-2 5.229156130612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998529656055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762352345910e-1 5.179073617181e-1 4.515964993224e-1 7.540641393231e-1 4.414170436989e-1 5.091499018706e-1 1.838789593698e-1 4.980323431467e-1 4.956839837762e-2 3.722796880605e-2 2.388084395167e-3 3.218474566277e-2 4.487897577278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000572029804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773432285216e-1 5.172170643601e-1 4.444804658654e-1 7.631362503005e-1 4.470861580563e-1 5.015869488127e-1 1.782048875296e-1 5.073234030446e-1 4.680392837843e-2 3.300522661453e-2 2.443714361634e-3 3.445572928843e-2 4.748502467030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998825583185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711108922671e-1 5.222113894677e-1 4.391850257197e-1 7.503927495711e-1 4.471699671893e-1 5.105293755622e-1 1.788852047509e-1 5.117586295458e-1 4.686916158164e-2 3.553870650898e-2 1.642441582558e-3 3.469781632645e-2 4.883422311185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997519591183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843605129364e-1 5.150625068579e-1 4.500188162579e-1 7.646009519846e-1 4.391148389583e-1 5.023965997581e-1 1.721371499214e-1 5.066646688969e-1 4.764949140214e-2 3.463075776953e-2 2.054696667980e-3 3.210965247081e-2 4.671894730122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994246417853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810910007206e-1 5.188540242626e-1 4.469023215293e-1 7.534051618404e-1 4.466292204038e-1 5.044840750119e-1 1.692939811097e-1 5.066102190233e-1 4.703355617832e-2 3.680270454345e-2 1.774449327430e-3 3.362222791394e-2 4.774347598833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995991735058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844941343399e-1 5.157374563649e-1 4.496452580816e-1 7.636105929083e-1 4.455702633911e-1 5.074562239061e-1 1.672859195193e-1 4.991794776814e-1 4.809427034097e-2 3.469788690305e-2 1.947272076239e-3 3.238055884854e-2 4.589242069651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992774088826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796144982354e-1 5.189209976376e-1 4.347576025800e-1 7.528538428633e-1 4.506365438868e-1 5.202983422854e-1 1.707766745204e-1 4.996371173971e-1 4.931399961226e-2 3.643952882577e-2 1.668753199644e-3 3.204238164612e-2 4.581380613671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987142989551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745372375194e-1 5.215183819718e-1 4.401143960863e-1 7.301078699098e-1 4.440502688396e-1 5.178290145461e-1 1.903532551540e-1 5.014527991710e-1 5.008088873030e-2 3.697703019766e-2 2.218414750525e-3 3.219538179859e-2 4.570805087645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008738251280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922272928634e-1 5.109841797272e-1 4.662721386948e-1 7.484335989106e-1 4.408281364402e-1 4.798153534988e-1 1.849953531752e-1 5.222362209830e-1 4.650281832645e-2 2.648486236389e-2 5.704541872054e-3 3.552974863810e-2 4.872400578614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000066881042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750320889753e-1 5.186054688965e-1 4.417669010124e-1 7.616224307594e-1 4.458169713558e-1 5.059462061985e-1 1.781850031682e-1 5.077930427188e-1 4.737802718356e-2 3.382846967534e-2 1.751922010357e-3 3.458007176844e-2 4.776027731946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992972117513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794799420290e-1 5.186698828266e-1 4.481875729050e-1 7.529683138152e-1 4.392776573959e-1 5.006523585287e-1 1.793652377582e-1 5.115675267986e-1 4.687949968644e-2 3.285416312051e-2 2.745341254544e-3 3.271866918127e-2 4.760595221307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012860651429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966431262800e-1 5.077921759969e-1 4.860136358577e-1 7.514575945160e-1 4.484267027498e-1 4.585556361920e-1 1.863315423489e-1 5.160206117047e-1 4.540850619454e-2 2.584298037270e-2 6.343369034594e-3 3.533518409080e-2 4.868958609049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991278637042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785874215236e-1 5.185794952635e-1 4.429765706494e-1 7.541379606049e-1 4.427778194330e-1 5.093590131366e-1 1.755400472915e-1 5.045191819208e-1 4.782872970629e-2 3.530704243825e-2 2.932332476620e-3 3.214917165574e-2 4.658385094172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991615236283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791929306065e-1 5.193555137093e-1 4.452613538816e-1 7.522188098093e-1 4.417260750710e-1 5.046760633963e-1 1.758972687713e-1 5.099146968744e-1 4.750432804195e-2 3.250986505465e-2 2.309722583182e-3 3.328756662635e-2 4.776104185739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999470119099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.702895534464e-1 5.225929076725e-1 4.512016126475e-1 7.486893857895e-1 4.405359786564e-1 5.031479976697e-1 1.820055665970e-1 5.128372289661e-1 4.783396463491e-2 3.292114338736e-2 2.516712696101e-3 3.713279259519e-2 4.776527434007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020754724246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993031804909e-1 5.052048380070e-1 4.699315485661e-1 7.668482002550e-1 4.411624770665e-1 4.763737464056e-1 1.795751693201e-1 5.196021103220e-1 4.597959843173e-2 2.625638636060e-2 5.909987276527e-3 3.606644003919e-2 4.854104170463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994532079954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768403574725e-1 5.192289754961e-1 4.406731931683e-1 7.551477149242e-1 4.454454657242e-1 5.116235622096e-1 1.765370755085e-1 5.065952401355e-1 4.729239794542e-2 3.431937211384e-2 1.819894632009e-3 3.161084268834e-2 4.739798793539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992297989667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782379982594e-1 5.184584507638e-1 4.382109541900e-1 7.561337033788e-1 4.420455699634e-1 5.100539708539e-1 1.777260641728e-1 5.097097195830e-1 4.739327297391e-2 3.235699673782e-2 2.290012200477e-3 3.235175839811e-2 4.732951819196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000252000961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763775064760e-1 5.195401584832e-1 4.503028505794e-1 7.485208074170e-1 4.413904038697e-1 5.059396406652e-1 1.776580001908e-1 5.112825909180e-1 4.800459404726e-2 3.390860196040e-2 2.199231025993e-3 3.755817164235e-2 4.756944368566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020859982020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997860178931e-1 5.056725650859e-1 4.662546705228e-1 7.645184225099e-1 4.506497244167e-1 4.788047300156e-1 1.810896404913e-1 5.129744873274e-1 4.593940665509e-2 2.655003432208e-2 5.466641788349e-3 3.483258650348e-2 4.832105448851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994014616437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787565450311e-1 5.191322196767e-1 4.497267197144e-1 7.520285637967e-1 4.441012506827e-1 5.048956502118e-1 1.748547901127e-1 5.056978911091e-1 4.785526917787e-2 3.488965853890e-2 2.583093116753e-3 3.264600767824e-2 4.684695758982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992364610400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773471135229e-1 5.190536127799e-1 4.384767253887e-1 7.556116956280e-1 4.415697643924e-1 5.080127599205e-1 1.751633160717e-1 5.141945807031e-1 4.675410160518e-2 3.267830007057e-2 1.857715788235e-3 3.347311494187e-2 4.817180958702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992522245254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771674257251e-1 5.194616049967e-1 4.484000043295e-1 7.519792550602e-1 4.387942699619e-1 5.008286212821e-1 1.781360311529e-1 5.130269482115e-1 4.721584189891e-2 3.329160090022e-2 2.720012638580e-3 3.410515245146e-2 4.739547664510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996293783697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744172309468e-1 5.193943114948e-1 4.492534368345e-1 7.481891816775e-1 4.417337696253e-1 5.072947469661e-1 1.855757713149e-1 5.032810900748e-1 4.920662518291e-2 3.627468222307e-2 2.644400309181e-3 3.325925645685e-2 4.576928059000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010398537093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876394206068e-1 5.126298283845e-1 4.628143367309e-1 7.624428963644e-1 4.410447833564e-1 4.806087254185e-1 1.819782735135e-1 5.196359547981e-1 4.673141593406e-2 2.643173398093e-2 5.144694975308e-3 3.466855875797e-2 4.862791427153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997129084745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744144563942e-1 5.202138915039e-1 4.445321063542e-1 7.509720383086e-1 4.460918239227e-1 5.089920951430e-1 1.792330094401e-1 5.067424956550e-1 4.819497459956e-2 3.378372607747e-2 2.363407282847e-3 3.478885544545e-2 4.680620461771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995074068379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824796187391e-1 5.169962947076e-1 4.489975679236e-1 7.638728776652e-1 4.460991514648e-1 5.057575878308e-1 1.689153977051e-1 4.999107585790e-1 4.817709653613e-2 3.374906320419e-2 1.850635909655e-3 3.207734434170e-2 4.619067377161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001283892013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784319158907e-1 5.182381570414e-1 4.449921128237e-1 7.608150486097e-1 4.418537859680e-1 5.021664736509e-1 1.779737307525e-1 5.091888567901e-1 4.687835948071e-2 3.688029555216e-2 1.879564561046e-3 3.379997900551e-2 4.818561188670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998370801165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845500400081e-1 5.153461684440e-1 4.502553192663e-1 7.587836332259e-1 4.472866343543e-1 4.959548191639e-1 1.720531253044e-1 5.076199557498e-1 4.644308615116e-2 3.348707922937e-2 2.336328397957e-3 3.638667605371e-2 4.786793581638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995619340047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759984755323e-1 5.197234112412e-1 4.468074360173e-1 7.527881223559e-1 4.361198794765e-1 5.076375818530e-1 1.787512920489e-1 5.102166427322e-1 4.823477184786e-2 3.410114941986e-2 2.069104468947e-3 3.605063283861e-2 4.712084021453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009759017752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972303895431e-1 5.079560984849e-1 4.350685493337e-1 7.530610415743e-1 4.743443895131e-1 5.165829214002e-1 1.866346540426e-1 4.771715206517e-1 4.811971225065e-2 3.423477634986e-2 5.565052245716e-3 2.690659272083e-2 4.688331964115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985881426600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936167520235e-1 5.830443946707e-1 3.955575880068e-1 5.801651429076e-1 3.994987431913e-1 5.426150338877e-1 2.973827215657e-1 5.131905444640e-1 5.050155247213e-2 5.911169348855e-2 6.371170594169e-2 5.479619593142e-2 5.268935804875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013225841653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903710603472e-1 5.122671339225e-1 4.652059754749e-1 7.601447637573e-1 4.414426556172e-1 4.793495341633e-1 1.798791684990e-1 5.194922592009e-1 4.614477331963e-2 2.610950398034e-2 4.720708355975e-3 3.898334596758e-2 4.911495904741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018489334584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941896779115e-1 5.090884850752e-1 4.764299140435e-1 7.684965865520e-1 4.380645981102e-1 4.690132523110e-1 1.774223944890e-1 5.213086551217e-1 4.640553395403e-2 2.598066409048e-2 4.608887432894e-3 3.858051232563e-2 4.890017316744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981416995326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951728493733e-1 5.832990134517e-1 3.928158081212e-1 5.837367963425e-1 3.926077766062e-1 5.406144159244e-1 2.943303577305e-1 5.180157977158e-1 5.027588171515e-2 6.077053982997e-2 6.213075820930e-2 5.363773193280e-2 5.400926837269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015450600829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930319986331e-1 5.093908710202e-1 4.389758555412e-1 7.566410444329e-1 4.732869298093e-1 5.122698930675e-1 1.888031581053e-1 4.821806707422e-1 4.747875165814e-2 3.328585578842e-2 5.477229057377e-3 2.737829323727e-2 4.725004973612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008917626850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969854885016e-1 5.075892968846e-1 4.539705877154e-1 7.631651582443e-1 4.454182794647e-1 5.048247656364e-1 1.779170288701e-1 4.970264041069e-1 4.873727970321e-2 3.249453336191e-2 5.123218967915e-3 2.886689670956e-2 4.679868868385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996364611470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755914129907e-1 5.198179306826e-1 4.321758047985e-1 7.531372309441e-1 4.559242612461e-1 5.122214877067e-1 1.770002312728e-1 5.051547903630e-1 4.655621223379e-2 3.443429717504e-2 2.367761288011e-3 3.305957488028e-2 4.892361588847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995814622662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731975718067e-1 5.205365402819e-1 4.347738742211e-1 7.545895653568e-1 4.562997241471e-1 5.097613687303e-1 1.772014376023e-1 5.046780459417e-1 4.598304111480e-2 3.394700180968e-2 2.549247262820e-3 3.340215444050e-2 4.889504994630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016330232555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953215918367e-1 5.090980153259e-1 4.609754596684e-1 7.619481863354e-1 4.440732278205e-1 5.089172133651e-1 1.791561152788e-1 4.932103327712e-1 5.000161480468e-2 3.411318215996e-2 4.601690776678e-3 2.873968388166e-2 4.617391853008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.046162705083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019166045182e-1 5.118930908409e-1 4.819197728628e-1 7.908324667724e-1 5.147701894220e-1 4.878260913872e-1 1.580714802403e-1 4.380396740967e-1 4.941464835204e-2 3.061681789247e-2 9.920692911449e-3 2.508237067976e-2 4.585880510689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981913636662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844883674449e-1 5.904506067789e-1 3.816147190466e-1 5.625576670141e-1 4.039191335187e-1 5.267612736914e-1 2.963299650116e-1 5.518082900234e-1 5.421236114013e-2 5.414050673190e-2 6.337790437341e-2 6.310246860285e-2 4.915037328354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988747489339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925916837813e-1 5.872299671195e-1 3.918910674304e-1 5.754505396434e-1 4.006540176341e-1 5.167123140456e-1 2.938978404815e-1 5.485807246646e-1 5.568871729706e-2 5.652972009759e-2 6.002873608439e-2 6.145180512640e-2 4.804035593326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024370983372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997304375910e-1 5.074369447068e-1 4.647899120320e-1 7.586249153625e-1 4.677246812567e-1 5.006233618565e-1 1.811374861927e-1 4.798923473077e-1 4.928287907198e-2 3.459147139485e-2 5.287914930521e-3 2.869835332278e-2 4.655027834565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985573783690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985556579142e-1 5.853866642738e-1 3.896465926114e-1 6.036731312674e-1 3.729537315391e-1 5.419022057584e-1 2.826312605877e-1 5.325926118212e-1 5.075105576719e-2 5.889027596905e-2 5.506615456029e-2 5.745066236637e-2 5.607377925408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963526692515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866883213781e-1 5.932222571205e-1 3.874713658172e-1 5.438663896121e-1 4.050331000255e-1 5.488965691957e-1 2.998132570553e-1 5.177753743817e-1 4.790422277721e-2 5.974398914280e-2 6.695317852952e-2 5.380398692847e-2 5.235468055061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021076907536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924878294239e-1 5.104179602510e-1 4.661110585657e-1 7.631881376439e-1 4.517553722904e-1 4.804403574560e-1 1.802543109994e-1 5.120406340066e-1 4.645300245541e-2 2.673218307142e-2 5.651137180450e-3 3.596086500456e-2 4.958405918683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994073990181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728261176628e-1 5.203837308764e-1 4.518023995634e-1 7.477655076503e-1 4.403668977026e-1 5.007757687980e-1 1.855666441816e-1 5.085286284182e-1 4.766431373787e-2 3.181661272748e-2 3.377876806483e-3 3.630289101987e-2 4.689660103551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974809681389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.769077470767e-1 5.979744238263e-1 3.741082680132e-1 5.584017017554e-1 4.047246018437e-1 5.579612249523e-1 2.943015040543e-1 5.257613677264e-1 4.845027698427e-2 6.143433606648e-2 6.731255933636e-2 5.435617476568e-2 5.311549498804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975275609088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.807017099795e-1 5.960021646052e-1 3.819943879424e-1 5.870333268745e-1 3.712653438923e-1 5.513741590523e-1 2.865318311487e-1 5.439845311394e-1 5.068464109050e-2 5.867018746073e-2 5.589669120615e-2 5.649036462493e-2 5.464627007167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017448278353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977007828701e-1 5.062383912001e-1 4.789952061463e-1 7.536735826217e-1 4.465609561074e-1 4.651729974723e-1 1.896426072199e-1 5.171310208055e-1 4.586763818783e-2 2.636211916894e-2 7.020550742427e-3 3.501747030621e-2 4.806495550393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993741234730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802198578073e-1 5.181910174870e-1 4.460199927487e-1 7.511537105559e-1 4.413422010192e-1 5.031990185295e-1 1.780411617282e-1 5.115718493106e-1 4.714094586502e-2 3.263653031740e-2 3.088825980578e-3 3.368609497812e-2 4.745002840205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971468601091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.765493905284e-1 5.988289398251e-1 3.788637268368e-1 5.755150859085e-1 3.782706976722e-1 5.555982010294e-1 2.909731149907e-1 5.345625286832e-1 4.938628077416e-2 6.025670947264e-2 6.358002276538e-2 5.495955427209e-2 5.412434833223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033643416467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908274194908e-1 5.130362833794e-1 4.427393189351e-1 7.705103906504e-1 5.031647732033e-1 5.177856824040e-1 1.782868895835e-1 4.561724117401e-1 4.926395017834e-2 3.192558287917e-2 9.385619791879e-3 2.388273162920e-2 4.666236260178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994286015706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.701927859439e-1 5.219919115294e-1 4.487375494266e-1 7.345493998662e-1 4.395579797653e-1 5.150182417485e-1 1.935526566822e-1 5.023419131500e-1 5.026963350199e-2 3.686014187111e-2 3.076921028056e-3 3.273137881800e-2 4.540550237499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988793243738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710984061878e-1 5.222088739051e-1 4.489116977731e-1 7.492762849810e-1 4.318912452014e-1 5.066635477698e-1 1.804439754546e-1 5.131032596445e-1 4.807481937942e-2 3.415889457287e-2 2.721938468184e-3 3.360072962727e-2 4.663957077354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030542284792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082151439514e-1 5.036764072684e-1 4.598080875818e-1 7.576056703340e-1 4.747516101704e-1 5.079637539203e-1 1.840517102376e-1 4.731274339092e-1 4.948731743596e-2 3.065375937312e-2 9.099195673811e-3 2.613562195346e-2 4.596657298267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973542783870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.764379696873e-1 5.954255734251e-1 3.757945661697e-1 5.792566347944e-1 3.819186771401e-1 5.598924556717e-1 2.968994479076e-1 5.220643656215e-1 5.185879950594e-2 6.161906375545e-2 6.062096559412e-2 5.775028981820e-2 5.400397477878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020912513205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953466501280e-1 5.081279572828e-1 4.655260491354e-1 7.593689514848e-1 4.454187904834e-1 4.808975691590e-1 1.869980494517e-1 5.158872808385e-1 4.572196422098e-2 2.665756678065e-2 5.732270717218e-3 3.603460001379e-2 4.919481350851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015322056301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907862351873e-1 5.089862954186e-1 4.581408797901e-1 7.556826686697e-1 4.399181389792e-1 5.050867561121e-1 1.915673153555e-1 5.013795953341e-1 4.917284016068e-2 3.291457066879e-2 4.921183809558e-3 3.048511888385e-2 4.628045793099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012114099650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880780349206e-1 5.113332754893e-1 4.576320648143e-1 7.637597846331e-1 4.485195607386e-1 5.009196175701e-1 1.847020601186e-1 4.942189509206e-1 4.827135529217e-2 3.253187010824e-2 5.625446440687e-3 2.990276327700e-2 4.661931532636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985875061265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898205783181e-1 5.888307090023e-1 3.903340952122e-1 5.854342647343e-1 3.807078860279e-1 5.005576143056e-1 2.894121868231e-1 5.741154780047e-1 5.314161556456e-2 4.974601871138e-2 6.661079239165e-2 6.619457423466e-2 5.096924793431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987963450668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945173807516e-1 5.848814140403e-1 3.785027039891e-1 6.008266307269e-1 3.954899710161e-1 5.010319936791e-1 2.891505342555e-1 5.595072907605e-1 5.658201471811e-2 5.616730287259e-2 5.890692297158e-2 6.178814930500e-2 5.061114158186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006895200065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917930004701e-1 5.113617982181e-1 4.559234577871e-1 7.567393122212e-1 4.490969443563e-1 5.053117123807e-1 1.818097560505e-1 4.917260728547e-1 4.879336550308e-2 3.371757774346e-2 4.762667807536e-3 2.958839679041e-2 4.627113788136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012634132479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905690535380e-1 5.123074276304e-1 4.736616734087e-1 7.468557610460e-1 4.422614610618e-1 4.745194305627e-1 1.864251273441e-1 5.231594488942e-1 4.627672372628e-2 2.587352360096e-2 5.353006346904e-3 3.649443484941e-2 4.887706046915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000231325342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733276550037e-1 5.208787721181e-1 4.369905672428e-1 7.539384613949e-1 4.517141816654e-1 5.080602567272e-1 1.818457978950e-1 5.059309551669e-1 4.689503911901e-2 3.369522611602e-2 2.353954157014e-3 3.582361629548e-2 4.877684244046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991963072757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796950651450e-1 5.185730669443e-1 4.453507352943e-1 7.499093752556e-1 4.466833968846e-1 5.006124470870e-1 1.781728812034e-1 5.074738250024e-1 4.593598627734e-2 3.321078720823e-2 2.852845605182e-3 3.516869223966e-2 4.832396861009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016431723896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989314699722e-1 5.042572175512e-1 4.665316504494e-1 7.807122707158e-1 4.540300337853e-1 4.715351015156e-1 1.740068826257e-1 5.041456155371e-1 4.637526794725e-2 2.837826032729e-2 4.297040450561e-3 3.456309635856e-2 4.866781665957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992769989532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748967599188e-1 5.215212086459e-1 4.459388653539e-1 7.485110947292e-1 4.443002032355e-1 5.095788387058e-1 1.782455533054e-1 5.043377069656e-1 4.840079727332e-2 3.418886461357e-2 2.370017443603e-3 3.356223358016e-2 4.691784576153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992735726723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796419580846e-1 5.183145464089e-1 4.483493941235e-1 7.566473864544e-1 4.384848880497e-1 4.993602716993e-1 1.758331001339e-1 5.124756440398e-1 4.742825149868e-2 3.272082336271e-2 2.414212302968e-3 3.347091266695e-2 4.759433789728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995440108453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874637432967e-1 5.151167676945e-1 4.512021525997e-1 7.647567593374e-1 4.491061582898e-1 4.979897200451e-1 1.660935193788e-1 5.007996845047e-1 4.664343998585e-2 3.271462021595e-2 1.991609140719e-3 3.449961455491e-2 4.706231940904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997250196250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811534402848e-1 5.169033721606e-1 4.462682161630e-1 7.625676574641e-1 4.421623666575e-1 5.052919232028e-1 1.718311253565e-1 5.082758285052e-1 4.665223100334e-2 3.284864848785e-2 1.738955247607e-3 3.379735059033e-2 4.775908112623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019016510303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895947472255e-1 5.122888472397e-1 4.618461665847e-1 7.496257121920e-1 4.423501086898e-1 5.099033966494e-1 1.851000350191e-1 5.009995156354e-1 4.992609762465e-2 3.579884277831e-2 5.146581345506e-3 2.976287384216e-2 4.667358547730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991275144325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684269855905e-1 5.227115858510e-1 4.315726326870e-1 7.480508320957e-1 4.467889945498e-1 5.175536958722e-1 1.854967393311e-1 5.042926487056e-1 4.769827945253e-2 3.644037943999e-2 2.672713356814e-3 3.216682253100e-2 4.740283486165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022143488950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893607315193e-1 5.106101313370e-1 4.515201245786e-1 7.524772974287e-1 4.784273407608e-1 5.097290760662e-1 1.913534634659e-1 4.759085866421e-1 4.787410066328e-2 3.230360513370e-2 7.021568713898e-3 2.854188156577e-2 4.701558107483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991209767473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875622115853e-1 5.906104763295e-1 3.940968672223e-1 5.855365520550e-1 3.808079830615e-1 5.211685095286e-1 2.955701951655e-1 5.513165647148e-1 5.609173217156e-2 5.937837462244e-2 6.136955818311e-2 5.891775338916e-2 4.878298944411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018556363008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889086229275e-1 5.133629860525e-1 4.610552384127e-1 7.461557799087e-1 4.538723288177e-1 5.060465919898e-1 1.916763867594e-1 4.926719344463e-1 4.864714107569e-2 3.362537934204e-2 6.692801480832e-3 2.834757835649e-2 4.749359343793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973695277258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.777839284497e-1 5.948920761764e-1 4.042348772817e-1 5.602623732073e-1 3.767053693909e-1 5.067778432390e-1 2.990739118432e-1 5.714332369301e-1 5.289420609855e-2 5.234374033777e-2 6.471138392496e-2 6.408358940341e-2 4.849874097458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981882034373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.067199917071e-1 5.824624590962e-1 4.022570265259e-1 5.978849644102e-1 3.883261074664e-1 5.052506580496e-1 2.795738988910e-1 5.477979553406e-1 5.502610879391e-2 5.776686501163e-2 5.651215340545e-2 5.356326773751e-2 4.874057793718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019203011648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881591806718e-1 5.104124728331e-1 4.546413808091e-1 7.580956447424e-1 4.778412443788e-1 5.066109776307e-1 1.894534011686e-1 4.713706401219e-1 4.819346680051e-2 3.290091508071e-2 7.074917031751e-3 2.831207519103e-2 4.613669518718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992435656801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785677280411e-1 5.187629115945e-1 4.405105217265e-1 7.561277297030e-1 4.394345803530e-1 5.106991228981e-1 1.743649994633e-1 5.119914854915e-1 4.756044183804e-2 3.255057561435e-2 1.880663185399e-3 3.257767448672e-2 4.740722240542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989548747481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736595727152e-1 5.209165294264e-1 4.326281513069e-1 7.494261908780e-1 4.426312655015e-1 5.130085955865e-1 1.825455027002e-1 5.102257237592e-1 4.630619182747e-2 3.318291041563e-2 2.596284822494e-3 3.374359523738e-2 4.867823330448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994433695874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737952206891e-1 5.226579503555e-1 4.418868607892e-1 7.473530139497e-1 4.485283713072e-1 5.072711510048e-1 1.800038293251e-1 5.077789131623e-1 4.638548751521e-2 3.354152778889e-2 2.406766597730e-3 3.394365553844e-2 4.888094785097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991819412489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801429770614e-1 5.180469562463e-1 4.477462743273e-1 7.533740574024e-1 4.380624180371e-1 5.069596548579e-1 1.761805325862e-1 5.076242976843e-1 4.818568521172e-2 3.288837186196e-2 2.592243570027e-3 3.347888036123e-2 4.653706328092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992463029695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758742005708e-1 5.194877178183e-1 4.408454945921e-1 7.532112634477e-1 4.359905900266e-1 5.086415298982e-1 1.771257555889e-1 5.178904469576e-1 4.706990776594e-2 3.262987802574e-2 2.087416961274e-3 3.344179023128e-2 4.816703781017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995485409809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792698462393e-1 5.179556452246e-1 4.372753885139e-1 7.566234782185e-1 4.463228349909e-1 5.142199782591e-1 1.749774982282e-1 5.071276736951e-1 4.757512585356e-2 3.272229016990e-2 1.762320468678e-3 3.229186273540e-2 4.736146721133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993930384588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772315239498e-1 5.189485240606e-1 4.443267419392e-1 7.528608456341e-1 4.411025695189e-1 5.064659124706e-1 1.798091049480e-1 5.086385994683e-1 4.788193559216e-2 3.290147479188e-2 2.480876916061e-3 3.390343596635e-2 4.737883933152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016047955165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949125422240e-1 5.100381926414e-1 4.775094890683e-1 7.478184768306e-1 4.483481518378e-1 4.693485514636e-1 1.891718557333e-1 5.162588775566e-1 4.565686451464e-2 2.450289311264e-2 6.391207540431e-3 3.703449262229e-2 4.905636001962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994987440359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720588086173e-1 5.210755658250e-1 4.356750888831e-1 7.452877511717e-1 4.371714214909e-1 5.171397466313e-1 1.871194240977e-1 5.118269104647e-1 4.901234953860e-2 3.489922980953e-2 3.085450080573e-3 3.411618712158e-2 4.651950662648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994665214274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742194752850e-1 5.203334947861e-1 4.438059597453e-1 7.511785573105e-1 4.384926479064e-1 5.085884610940e-1 1.822720022339e-1 5.099922736464e-1 4.820876702334e-2 3.416966197354e-2 2.565695549019e-3 3.388922115915e-2 4.694899656127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025598815468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847587898317e-1 5.150479115726e-1 4.517854839665e-1 7.521203151110e-1 4.841667973426e-1 5.050709625103e-1 1.888886204298e-1 4.792322623629e-1 4.782500115903e-2 3.414764961349e-2 6.649850519188e-3 2.854922666542e-2 4.735594438388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994357539120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993130432138e-1 5.802866133478e-1 3.926262191691e-1 5.928915792514e-1 4.042855328109e-1 5.291535367020e-1 2.966001099916e-1 5.133466109102e-1 4.921843899775e-2 6.532770547578e-2 5.633705827793e-2 5.623071095355e-2 5.874038001769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996671078735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755154833364e-1 5.189480548580e-1 4.431890621445e-1 7.539203660071e-1 4.351181424384e-1 5.091232655101e-1 1.832118181610e-1 5.105561997563e-1 4.807935518409e-2 3.463447886850e-2 2.177987126365e-3 3.477678294839e-2 4.742008239574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009283359478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798307611444e-1 5.213433863714e-1 4.733309950257e-1 7.477513435854e-1 4.355671802693e-1 4.761963636193e-1 1.857064845515e-1 5.258064563926e-1 4.613346381834e-2 2.527188657330e-2 6.628901737704e-3 3.606565675902e-2 4.965047962987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973178021862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985696344595e-1 5.867580121932e-1 3.877625475876e-1 5.791167579653e-1 3.913093450064e-1 5.578285241200e-1 2.798738748264e-1 5.145839934952e-1 5.314491165219e-2 5.513164798589e-2 6.385203297243e-2 5.629900941935e-2 4.894773017846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038594770407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089697594645e-1 5.008684080995e-1 4.726792659939e-1 7.883781979694e-1 4.840734132568e-1 4.697840702752e-1 1.706002969945e-1 4.825189627946e-1 4.651005449703e-2 2.811600897744e-2 8.438576471004e-3 2.873671066595e-2 4.892104494712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015916479599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051184338072e-1 5.047538207464e-1 4.485986447032e-1 7.764324264178e-1 4.742883761775e-1 4.986345649092e-1 1.663299406605e-1 4.800433762527e-1 4.707147893165e-2 3.522890342014e-2 4.034201877453e-3 2.778054004667e-2 4.760177164810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005617446105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835416092319e-1 5.146726604012e-1 4.435830834746e-1 7.637256738379e-1 4.490265064375e-1 5.068902333940e-1 1.733456472950e-1 5.035028340757e-1 4.735361092500e-2 3.491530805405e-2 1.904704869948e-3 3.553897930909e-2 4.761659479918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996783413053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774809110398e-1 5.194754684734e-1 4.498590289526e-1 7.437989649382e-1 4.490621857628e-1 5.020837638710e-1 1.817497528734e-1 5.039557245005e-1 4.753858616379e-2 3.505759142156e-2 2.125284610411e-3 3.696676604139e-2 4.762938440411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995173858172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791268224284e-1 5.180116161178e-1 4.467883824748e-1 7.530417530895e-1 4.417732473043e-1 5.061063626254e-1 1.823076443814e-1 5.030179576497e-1 4.891655546602e-2 3.287271609509e-2 3.060108569432e-3 3.375939340279e-2 4.639129856781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937265460443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.078718260387e-1 5.786991198575e-1 3.917358667118e-1 5.748944954956e-1 4.180515114980e-1 5.372004085328e-1 2.646277433378e-1 5.183727108404e-1 4.697500538449e-2 5.666183330024e-2 4.605508176926e-2 4.288999085114e-2 5.322986682527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006900569919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.764923697051e-1 5.960235653646e-1 3.827381878427e-1 5.700001373797e-1 3.857296820735e-1 5.556437658856e-1 3.106047815871e-1 5.210774038767e-1 5.576717528086e-2 6.486616246233e-2 7.310138914362e-2 6.454368451686e-2 5.031226480075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019478768090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847134341749e-1 5.212081644636e-1 5.001019068704e-1 7.484021437207e-1 4.479804687492e-1 4.579430977952e-1 1.807746806897e-1 5.180258693899e-1 4.611504386225e-2 2.228287063066e-2 7.110924298310e-3 3.635204694740e-2 4.846811649758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995046416973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819861910300e-1 5.159861446480e-1 4.408487075913e-1 7.504693726030e-1 4.421249192943e-1 5.089494418807e-1 1.832075317012e-1 5.059093099817e-1 4.834298496616e-2 3.404721876753e-2 3.378075181999e-3 3.312071111465e-2 4.667580821280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995040270037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777569466962e-1 5.184735442173e-1 4.390441654748e-1 7.586527955693e-1 4.411197618392e-1 5.092944273397e-1 1.768202669706e-1 5.107447795861e-1 4.722852418440e-2 3.276311558970e-2 1.731186610629e-3 3.372264253384e-2 4.768811342522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016108408163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884657247929e-1 5.126117750476e-1 4.431211792228e-1 7.506465168705e-1 4.653691768400e-1 5.149273654553e-1 1.876456781541e-1 4.887322213863e-1 4.805446487489e-2 3.311565252565e-2 5.908677240051e-3 3.043333671867e-2 4.707663903454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992025154077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789626788749e-1 5.190455744374e-1 4.448564110252e-1 7.448037848973e-1 4.392926017314e-1 5.122259321726e-1 1.806569388967e-1 5.063706979364e-1 4.875594366262e-2 3.393326257997e-2 3.003869684924e-3 3.378822256540e-2 4.632923561210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991219090938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774729670661e-1 5.200529040937e-1 4.388883112974e-1 7.481198673901e-1 4.432598027194e-1 5.069151646128e-1 1.789629614610e-1 5.126653902612e-1 4.587651042475e-2 3.305259566441e-2 2.630972200062e-3 3.394124759877e-2 4.938039614870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968439538415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.789220245440e-1 5.937902800844e-1 4.074680998491e-1 5.657437677354e-1 3.808806648640e-1 5.093306438310e-1 2.895222741984e-1 5.671524291950e-1 5.317245232206e-2 5.093331103922e-2 6.225413786583e-2 6.081097982400e-2 4.845847306316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018089353754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846590547011e-1 5.143507040771e-1 4.532228848255e-1 7.454017730558e-1 4.514653217768e-1 5.150014151783e-1 1.913222193045e-1 4.976264112458e-1 4.830074225000e-2 3.330712973486e-2 6.285418200120e-3 2.939954918619e-2 4.774673021805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995881493140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746683095504e-1 5.198466799984e-1 4.425053522928e-1 7.586844032595e-1 4.394198031587e-1 5.124637800387e-1 1.761663418447e-1 5.079293934373e-1 4.819289035963e-2 3.519060925710e-2 1.666017719516e-3 3.216492869789e-2 4.698298352476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000831878856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813080525194e-1 5.159306496809e-1 4.486128415382e-1 7.629666314918e-1 4.365827549697e-1 5.070581818509e-1 1.748368597232e-1 5.083678661360e-1 4.822005681971e-2 3.570221130615e-2 1.702061483415e-3 3.303752714853e-2 4.650618418807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993855648272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757481817601e-1 5.204444624858e-1 4.418304216025e-1 7.520037503362e-1 4.543697978685e-1 5.087373462499e-1 1.779144162229e-1 4.971212600984e-1 4.756574149938e-2 3.590550063168e-2 2.700828772100e-3 3.268466805640e-2 4.682927268837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019025778183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879379214909e-1 5.102117818994e-1 4.619563219006e-1 7.610595701790e-1 4.455189153686e-1 5.090262884714e-1 1.859415449373e-1 4.924379634114e-1 4.985646292564e-2 3.453043293850e-2 5.826052937855e-3 2.936522279797e-2 4.535729892476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001635947974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763357867927e-1 5.190293788286e-1 4.489580870559e-1 7.541168072759e-1 4.349512673142e-1 5.133475686568e-1 1.769910869966e-1 5.097786899667e-1 4.966067394986e-2 3.730208766239e-2 1.744346200761e-3 3.377666118777e-2 4.564350608531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000712260350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735818054422e-1 5.200824645043e-1 4.417063349114e-1 7.627921121099e-1 4.453227712685e-1 5.080436122118e-1 1.759140948512e-1 5.090126490934e-1 4.745741672685e-2 3.493339979993e-2 1.657450402786e-3 3.248185612178e-2 4.772629290562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013099985783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966846594592e-1 5.085032495592e-1 4.518130227551e-1 7.521856002347e-1 4.748822359387e-1 5.032401062952e-1 1.849611381024e-1 4.790814840674e-1 4.700403445627e-2 3.291033550475e-2 6.460936201598e-3 2.834456262819e-2 4.702862057989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996989331518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808974264247e-1 5.173558692760e-1 4.440896603721e-1 7.592484553659e-1 4.400662056922e-1 5.071244615415e-1 1.745809455736e-1 5.100473109291e-1 4.725179533842e-2 3.256646176830e-2 1.858747101689e-3 3.380638431073e-2 4.809560782361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992119527593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753358890938e-1 5.216693919851e-1 4.421127424481e-1 7.447673757063e-1 4.404461480331e-1 5.105901030250e-1 1.757254854058e-1 5.158015165791e-1 4.731695527029e-2 3.354007739167e-2 1.893974085106e-3 3.477139762954e-2 4.814847094010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998183978489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813676085050e-1 5.158750469411e-1 4.449270247743e-1 7.633931415380e-1 4.405318123305e-1 5.056820127329e-1 1.766210723600e-1 5.069930486716e-1 4.760477456906e-2 3.276887461582e-2 2.538155836215e-3 3.327493610666e-2 4.660646950794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988187759749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830787114241e-1 5.935799261458e-1 3.940775787277e-1 5.768669962742e-1 3.801919686168e-1 5.442008257468e-1 2.956579341228e-1 5.335892894797e-1 4.989470450984e-2 6.037637593399e-2 6.544592723770e-2 5.820107428408e-2 5.302644724569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967057104493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816335164105e-1 5.906494657190e-1 3.789640444754e-1 5.781636929493e-1 3.951414944606e-1 5.559414573854e-1 2.894525983308e-1 5.235068408685e-1 4.994851888704e-2 6.034056034380e-2 5.726980289173e-2 5.291848514644e-2 5.312662662412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014169419871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943034908142e-1 5.080814919329e-1 4.532928928301e-1 7.612328088468e-1 4.468236933324e-1 4.894798361719e-1 1.815489147254e-1 5.171872359235e-1 4.664114878681e-2 2.783978058100e-2 4.611703315808e-3 3.452742344549e-2 4.859899916441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992916317596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759537507642e-1 5.194936030895e-1 4.543221642994e-1 7.499878276970e-1 4.349443421179e-1 5.026382136110e-1 1.804871422085e-1 5.096613874967e-1 4.920700429177e-2 3.229342347730e-2 2.921927746091e-3 3.437862807587e-2 4.662690272118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021841562139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054606622446e-1 5.035335506964e-1 4.571615654500e-1 7.737291820824e-1 4.633028071954e-1 4.794763825788e-1 1.713197291726e-1 5.048085917776e-1 4.634323656300e-2 2.748831557822e-2 3.164945320444e-3 3.630460326982e-2 4.974799021001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013884401729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998421654851e-1 5.079404196608e-1 4.374869602134e-1 7.670427292190e-1 4.682312571268e-1 5.142253248375e-1 1.731966724150e-1 4.847428456227e-1 4.861632690209e-2 3.295390626868e-2 4.164985383106e-3 2.838103336840e-2 4.705977522607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994215555468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826976639859e-1 5.173793807048e-1 4.509436909202e-1 7.520230361371e-1 4.414387033058e-1 5.020503843095e-1 1.763834773952e-1 5.068497573683e-1 4.783841949542e-2 3.356754758799e-2 2.652033008782e-3 3.360852391932e-2 4.678293733013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998509076527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761069402930e-1 5.194577940851e-1 4.406920099136e-1 7.559009916863e-1 4.466846890994e-1 5.108383823861e-1 1.776827134562e-1 5.076328127020e-1 4.868244467485e-2 3.256821932050e-2 2.530519389478e-3 3.209347576671e-2 4.763808375414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954824193352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826898107606e-1 5.957169428553e-1 3.989064931654e-1 5.687382678676e-1 3.839835325947e-1 5.425813056759e-1 2.819583536469e-1 5.322867257323e-1 4.896641539741e-2 5.432030385059e-2 5.970206612213e-2 5.344556798511e-2 5.152840769782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012253439359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843065088085e-1 5.136658295469e-1 4.381365422899e-1 7.552742459585e-1 4.546876413357e-1 5.159469818379e-1 1.851217858829e-1 4.994932453797e-1 4.807952767182e-2 3.342461927002e-2 4.625160894163e-3 3.131097508333e-2 4.818037539927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990206618422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784825186418e-1 5.197445816832e-1 4.401776814813e-1 7.501332917640e-1 4.476453556798e-1 5.078929245048e-1 1.774336272216e-1 5.050134625481e-1 4.756682463300e-2 3.332792983064e-2 2.355600607564e-3 3.308264872979e-2 4.735017109676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993265712372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801785756051e-1 5.168586531636e-1 4.543416900207e-1 7.560057422876e-1 4.361733219541e-1 4.976658198592e-1 1.804137892270e-1 5.096387038979e-1 4.726680757748e-2 3.147010630452e-2 3.337131691589e-3 3.326586050641e-2 4.664951027635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010190270476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959994075416e-1 5.096296143606e-1 4.457053754492e-1 7.435012092621e-1 4.682634839981e-1 5.084569249971e-1 1.882913213154e-1 4.881794893097e-1 4.737089844906e-2 3.336311405550e-2 6.303720533487e-3 2.790294479547e-2 4.722276640918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979375084984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.761452980120e-1 5.946193751319e-1 3.777808284571e-1 5.803645167003e-1 3.894550179490e-1 5.532696513338e-1 2.972433377317e-1 5.222442745020e-1 5.081609621769e-2 6.330304236489e-2 6.200905474986e-2 5.786488872367e-2 5.425970310963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014354420833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924882229754e-1 5.104774892144e-1 4.576048276018e-1 7.567996261688e-1 4.441999834539e-1 4.878982929357e-1 1.802495347333e-1 5.218260104637e-1 4.666446776667e-2 2.655631056210e-2 4.461050220316e-3 3.627591382902e-2 4.885269090817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998902119453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733229362501e-1 5.197036557254e-1 4.432292576967e-1 7.604466504700e-1 4.393410287124e-1 5.086112491108e-1 1.806497406431e-1 5.073860764599e-1 4.823327427638e-2 3.392784706086e-2 2.390981340400e-3 3.470845041283e-2 4.695097129441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992572654319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747990908493e-1 5.205708042265e-1 4.411896250386e-1 7.520422872150e-1 4.413819266484e-1 5.135106274497e-1 1.756658044523e-1 5.100727169051e-1 4.812266275362e-2 3.319389852456e-2 1.904967471079e-3 3.287896035428e-2 4.723928243028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000110502529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770769234979e-1 5.179713406370e-1 4.454409086115e-1 7.598393646412e-1 4.428443911584e-1 5.048593206938e-1 1.795105230275e-1 5.089626383114e-1 4.719741327871e-2 3.265229677009e-2 2.496489428922e-3 3.341035777809e-2 4.784853469466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998426987659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764402559847e-1 5.191114138855e-1 4.531566714521e-1 7.510219625737e-1 4.396152614025e-1 5.004084405660e-1 1.787115341751e-1 5.128050058358e-1 4.732216708500e-2 3.337862803687e-2 2.745650609903e-3 3.635181075076e-2 4.735818530134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020167816502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016136665311e-1 5.043426568955e-1 4.732797690363e-1 7.726454834609e-1 4.500338503858e-1 4.677730764428e-1 1.749821500382e-1 5.156321770507e-1 4.552862101980e-2 2.574626173551e-2 4.414757414667e-3 3.523360788201e-2 4.894173860832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994706233555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783473703706e-1 5.192721094861e-1 4.377360294489e-1 7.505165711214e-1 4.485710863407e-1 5.072675731010e-1 1.788392781702e-1 5.088012255154e-1 4.634118693053e-2 3.290828428168e-2 2.721229432255e-3 3.452043326756e-2 4.886385608871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993248778880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793033761945e-1 5.177988096488e-1 4.440242956784e-1 7.589650428693e-1 4.379672111667e-1 5.097442988500e-1 1.732968887970e-1 5.104478241262e-1 4.806666998123e-2 3.216376953811e-2 2.001402534360e-3 3.267756457566e-2 4.679162491956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998870922488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760365720257e-1 5.187431104309e-1 4.484627941284e-1 7.533794548959e-1 4.368021941975e-1 5.082063328219e-1 1.784623855772e-1 5.132753243199e-1 4.815050498421e-2 3.281854047506e-2 2.147477968981e-3 3.532474070042e-2 4.706148996161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996650794587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751469852582e-1 5.198668992552e-1 4.359693613643e-1 7.582512615122e-1 4.434208919438e-1 5.127110912191e-1 1.749685006141e-1 5.127792615736e-1 4.753275317358e-2 3.309753735303e-2 1.705715505011e-3 3.335148977674e-2 4.784904603843e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.011874259960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240581228247e0 3.871949851786e-1 1.200902134195e0 1.130194432848e0 1.882772215224e0 1.281027383734e-1 7.050116371031e-2 -7.512714800410e-2 5.076905389813e-3 1.695122308309e-2 1.195988193941e-2 9.464993374723e-3 3.299506400316e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000833445589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228240721212e0 3.936379637567e-1 1.706850601460e0 1.121147430907e0 1.369585491643e0 -2.015615488747e-2 7.316805432196e-2 8.196626574749e-2 3.779085753994e-3 1.112265659797e-2 1.226028097903e-2 1.465206389354e-2 4.578984204185e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.018707502194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.262362567640e0 3.752391583396e-1 1.718360591489e0 1.124181873340e0 1.388930172573e0 -2.844698071535e-2 6.331219355416e-2 6.982987652602e-2 3.596972064679e-3 1.069326652457e-2 1.207528798724e-2 1.418915725186e-2 4.383365620212e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.019623759054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.254392339683e0 3.801200635238e-1 1.196395715797e0 1.133283947781e0 1.892329938802e0 1.255667105699e-1 6.849964944303e-2 -7.823285219812e-2 5.231964271215e-3 1.702666025885e-2 1.236498946355e-2 9.370392248113e-3 3.274239412168e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987491881737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215840821210e0 4.006768985294e-1 1.673840596866e0 1.164316398522e0 1.323645554094e0 -5.791510815921e-3 6.945816009687e-2 9.678162876410e-2 4.569547380131e-3 1.125496687651e-2 1.305699105000e-2 1.468068344159e-2 5.161145721708e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.020094688383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.268311422021e0 3.705858180298e-1 1.673588488771e0 1.167400782434e0 1.392930471924e0 -2.676572755674e-2 5.962940436783e-2 6.961612580966e-2 3.927705113055e-3 1.152787469682e-2 1.106432797436e-2 1.377204955651e-2 4.505945242197e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988841871321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222054861564e0 3.979505019919e-1 1.171478568091e0 1.134749515566e0 1.867118628990e0 1.392097932539e-1 7.582107571808e-2 -6.605235409929e-2 4.718127993069e-3 1.674109930494e-2 1.229111383099e-2 9.221344366987e-3 3.539594750625e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016070476222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.254441991671e0 3.812686364035e-1 1.686298634291e0 1.114268536396e0 1.420376026452e0 -1.916991831479e-2 7.268405483686e-2 5.974037479584e-2 3.466996006864e-3 1.115405531636e-2 1.147994594525e-2 1.538490377948e-2 4.676238642667e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970434274161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194587861556e0 4.131555853411e-1 1.170682078981e0 1.103310611526e0 1.846055197347e0 1.638800521462e-1 8.434226743753e-2 -5.525341836226e-2 5.479596198024e-3 1.693262671806e-2 1.387432835090e-2 9.531023799711e-3 3.856463120488e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.008685973182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.248903719712e0 3.842876258202e-1 1.675969821331e0 1.116700651662e0 1.405147397822e0 -1.469110203995e-2 7.529789992601e-2 6.915498237782e-2 3.855610375592e-3 1.130813410914e-2 1.217185573999e-2 1.550311546725e-2 5.076260877577e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994886910975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230744664378e0 3.940611324162e-1 1.704692251826e0 1.107745354579e0 1.370850520319e0 -1.669330504098e-2 7.355824890205e-2 8.269517139227e-2 3.862899826437e-3 1.106915318401e-2 1.257919681302e-2 1.499591464608e-2 4.725707733816e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972018295414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185998585892e0 4.169085229602e-1 1.688729275929e0 1.117343699992e0 1.334478443171e0 -5.586352619893e-3 8.010113548110e-2 1.054075992300e-1 4.055014026899e-3 1.148336533108e-2 1.326810702075e-2 1.514234766669e-2 4.688551332327e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978945515668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207143492107e0 4.062698715299e-1 1.686509841417e0 1.106869952708e0 1.352745040662e0 -7.894960813109e-3 7.935228110258e-2 9.926779633472e-2 4.241124666049e-3 1.131631011475e-2 1.312624895848e-2 1.498608359805e-2 5.012433284233e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975641099484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207173203448e0 4.071998460303e-1 1.691244159021e0 1.110084028750e0 1.336419451187e0 -7.237417692620e-3 8.074775292684e-2 1.015766491255e-1 4.047615697823e-3 1.128570272544e-2 1.321185183124e-2 1.509895722589e-2 4.789299207392e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998829184312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234897854407e0 3.909136054083e-1 1.691598252036e0 1.139381935830e0 1.351517707837e0 -1.326254957194e-2 7.275140013762e-2 8.396994545095e-2 3.925994343610e-3 1.100367531867e-2 1.278762261355e-2 1.462952627686e-2 4.714214223802e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990567898989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224499116131e0 3.964004611010e-1 1.184812891670e0 1.121482508098e0 1.858641329414e0 1.430015664113e-1 7.795790810679e-2 -6.375692404354e-2 5.260735134163e-3 1.657141407328e-2 1.269977443070e-2 9.300570155322e-3 3.696548306953e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.167419751223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.431778071686e0 2.640896364908e-1 1.555548590260e0 1.168053416261e0 1.891247777691e0 -7.737583243651e-2 4.168608914336e-2 -1.405649434844e-1 1.940989220065e-3 1.157842172242e-2 1.015164066671e-2 8.073699133746e-3 1.212194868208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962366267637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177116375238e0 4.220768291358e-1 1.680561435433e0 1.108018332131e0 1.333729004244e0 -2.622803601799e-3 8.728610881028e-2 1.073507199545e-1 4.284946964059e-3 1.172889556579e-2 1.262925863780e-2 1.534251196890e-2 4.864653155207e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.708257610660e-2" y3="-2.691189613900e-2" z3="9.582401848925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190229329538e0" y3="6.877284918727e-1" z3="8.938798055433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166047537750e0" y3="2.110026345288e0" z3="-1.728094439043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.039683852875e-2" y3="2.876113399803e0" z3="1.065602404559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521343383744e0" y3="-1.136882759200e-3" z3="1.213925089797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260450171643e0" y3="7.243003564117e-1" z3="-1.345963302940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276044749580e0" y3="2.169246373572e0" z3="-4.649319815414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510757837636e0" y3="2.848113737277e0" z3="2.445624802952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941930480785e0" y3="6.157293232323e-3" z3="1.593041290497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725353546353e0" y3="7.196575804529e-1" z3="1.510059648643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688442070495e0" y3="2.104969973973e0" z3="1.873828651670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920376098015e0" y3="2.854410727129e0" z3="-5.059550405409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388734755696e0" y3="-2.287361604750e-2" z3="4.253879327036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191070691307e0" y3="6.748734297406e-1" z3="8.783791987060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.234786233351e0" y3="2.110600302267e0" z3="-1.685782967343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432116329191e0" y3="2.839528228973e0" z3="1.051876277879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882888165391e0" y3="-1.437033705242e-2" z3="1.543319887696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651051116844e0" y3="7.214915468486e-1" z3="-2.071853876261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639231604048e0" y3="2.128084526476e0" z3="1.744492062306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846453203823e0" y3="2.849616719948e0" z3="3.630023110525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227736310777e1" y3="-1.982058657048e-2" z3="2.131525112722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107295122159e1" y3="6.930138047064e-1" z3="2.551764511645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106606339167e1" y3="2.116862996602e0" z3="3.256429863606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226437600122e1" y3="2.863219731821e0" z3="2.250690322693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471996323203e1" y3="3.297887817956e-3" z3="3.942739165683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350760188561e1" y3="6.942247279328e-1" z3="1.610834090242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348709299552e1" y3="2.119202738417e0" z3="-5.421923573512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477439672966e1" y3="2.906278934603e0" z3="-4.820365637408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722289513715e1" y3="3.426175406783e-2" z3="-2.199955218016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599376874323e1" y3="7.432393385330e-1" z3="-1.995700366517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598461169821e1" y3="2.176223739780e0" z3="1.504037151917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718757456472e1" y3="2.832468259968e0" z3="2.264221582307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967142554705e1" y3="1.567366370190e-2" z3="1.190233427444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847248750195e1" y3="7.326465624200e-1" z3="9.224507330799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843885777445e1" y3="2.110579673240e0" z3="1.680157278453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963109293218e1" y3="2.853991682183e0" z3="-8.863043700898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.158569310696e-2" y3="4.243697314448e0" z3="1.967425546191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225148013562e0" y3="4.970609045562e0" z3="1.966193691749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236129417731e0" y3="6.397414066641e0" z3="2.563001639239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.795197780761e-4" y3="7.080888828708e0" z3="2.221476964388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508886182461e0" y3="4.267378525219e0" z3="3.264353998547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258783034586e0" y3="4.978728238956e0" z3="2.645654017671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.247648528491e0" y3="6.364563872694e0" z3="2.474385267928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458077364898e0" y3="7.112341038844e0" z3="2.892823266326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937005420088e0" y3="4.279373339816e0" z3="2.402242659383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728400561784e0" y3="4.974623370719e0" z3="3.465200215542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705161407554e0" y3="6.398338225994e0" z3="2.874747656022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926959744152e0" y3="7.061279507251e0" z3="1.339292093905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406337714746e0" y3="4.243382840700e0" z3="2.115413550555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162659719726e0" y3="4.968807039879e0" z3="2.346912577805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156872789901e0" y3="6.381948161426e0" z3="1.985630500438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382451857919e0" y3="7.040707261403e0" z3="9.700151538322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846320447364e0" y3="4.259992805500e0" z3="3.696984757127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614097708173e0" y3="4.969753489729e0" z3="2.974181671072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604170699484e0" y3="6.371219436511e0" z3="1.907081577773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831737901800e0" y3="7.077935931018e0" z3="1.515393229362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227819602201e1" y3="4.271329975032e0" z3="2.706489187401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105822763803e1" y3="4.970492553450e0" z3="3.345216266209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104675669187e1" y3="6.403599265909e0" z3="2.559277341455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228197897137e1" y3="7.120352184309e0" z3="2.655699087639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474498464860e1" y3="4.311649601603e0" z3="2.242899151979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353514491367e1" y3="4.986980165094e0" z3="2.808139338727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351906144035e1" y3="6.396779294116e0" z3="3.399770189918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476637278129e1" y3="7.097978581753e0" z3="3.178640069165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721750745868e1" y3="4.284425982949e0" z3="1.941477384786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597817011535e1" y3="4.986652417286e0" z3="2.151671034285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596746877040e1" y3="6.388017008922e0" z3="1.865770948238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718465030844e1" y3="7.139353075341e0" z3="-1.159715073114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967968280128e1" y3="4.289850671896e0" z3="1.711693900436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843531006544e1" y3="4.951656089240e0" z3="1.286436989574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846536264550e1" y3="6.393354599802e0" z3="-1.253401295930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971224753886e1" y3="7.118056528374e0" z3="1.725973511591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.914726613788e-2" y3="8.489623071250e0" z3="1.115226161338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246974330120e0" y3="9.231375007013e0" z3="1.744717723675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225914311652e0" y3="1.065415614415e1" z3="1.796391755755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.957065603710e-2" y3="1.138053551387e1" z3="8.782304443276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.438665636371e0" y3="8.482528384305e0" z3="2.064981633000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216188290965e0" y3="9.203877425962e0" z3="-8.600658557109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229168855490e0" y3="1.067135490231e1" z3="-1.528922858704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480254984574e0" y3="1.137516265526e1" z3="2.093436516073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911548319958e0" y3="8.511961103417e0" z3="-1.837927284596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.666733881898e0" y3="9.245205317927e0" z3="-7.067969440084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690538665399e0" y3="1.066645133083e1" z3="2.124722180871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904579959568e0" y3="1.135323640856e1" z3="2.469803406548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400413107095e0" y3="8.478068322418e0" z3="-1.534453935569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168908088606e0" y3="9.234267429173e0" z3="-2.468157139932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124962531541e0" y3="1.065517679284e1" z3="6.023995707762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.342549101604e0" y3="1.133359238398e1" z3="1.793966587974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.795552477447e0" y3="8.498939317005e0" z3="-1.089067267414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617864790240e0" y3="9.242376761263e0" z3="1.175102491879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593691760918e0" y3="1.060186873378e1" z3="1.816923354217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818158152849e0" y3="1.131622906482e1" z3="2.226425909448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230018431777e1" y3="8.491601760214e0" z3="1.165135755563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110664252829e1" y3="9.240525295901e0" z3="-1.687399955976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106815309139e1" y3="1.065306433441e1" z3="9.609803009412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228325429116e1" y3="1.135007457495e1" z3="1.016263820086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479972822129e1" y3="8.513679144669e0" z3="2.193587939198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355040445745e1" y3="9.173905005643e0" z3="-8.392094073679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353581373916e1" y3="1.067438007776e1" z3="-1.617765285177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477654563773e1" y3="1.139649561650e1" z3="7.870173190474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720419779142e1" y3="8.565546589182e0" z3="1.834012399155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599130093331e1" y3="9.245688714000e0" z3="2.134787686175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598485492392e1" y3="1.067540174370e1" z3="1.319559550858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721833261252e1" y3="1.138541837646e1" z3="1.030669974042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966762779399e1" y3="8.511737599291e0" z3="2.091440941182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842030285723e1" y3="9.235490799722e0" z3="2.343161057564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844369824171e1" y3="1.066479541713e1" z3="2.489157980078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969310186328e1" y3="1.137059331879e1" z3="2.457242376705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.072714517991e-3" y3="1.277287291998e1" z3="8.619159158090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190388731189e0" y3="1.349351732358e1" z3="1.974765263952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214009075164e0" y3="1.489442981145e1" z3="1.157451671222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.806859433251e-2" y3="1.561420834401e1" z3="-2.593459624994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492300396184e0" y3="1.277350354388e1" z3="2.163435564786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267259467176e0" y3="1.341685702767e1" z3="-8.851990482526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297480337044e0" y3="1.489398708661e1" z3="-1.975989934832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495818782966e0" y3="1.562310571768e1" z3="1.653832603469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910515814466e0" y3="1.276474943388e1" z3="3.432299674373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703522891026e0" y3="1.348289945291e1" z3="3.183898932381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692342715336e0" y3="1.491316700411e1" z3="3.012031925212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920587759178e0" y3="1.561244457968e1" z3="2.797739716478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.355340258643e0" y3="1.275551272228e1" z3="3.145970999228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149466938743e0" y3="1.347489656880e1" z3="3.268904780329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162079217777e0" y3="1.489432050066e1" z3="2.823380951142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377672112868e0" y3="1.556648985123e1" z3="2.053757023794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821744072454e0" y3="1.272409810730e1" z3="2.826337613109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596344993447e0" y3="1.343974854918e1" z3="3.268773468739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.572407478594e0" y3="1.484104512588e1" z3="2.528224941507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.752120319773e0" y3="1.554485261571e1" z3="-1.394740092461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231044419158e1" y3="1.274432263923e1" z3="2.488141253153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105440582919e1" y3="1.340340670132e1" z3="3.193878072579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112360199784e1" y3="1.478166544207e1" z3="-1.923742066719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232212849414e1" y3="1.557199036401e1" z3="1.327568743197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476165936058e1" y3="1.281471167294e1" z3="9.646782616821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352975862737e1" y3="1.349319936663e1" z3="2.150117460348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352598090708e1" y3="1.490631117863e1" z3="2.349416649365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477681518030e1" y3="1.564109723467e1" z3="2.534206285950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726546275508e1" y3="1.283027847893e1" z3="-9.707731894761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598955769986e1" y3="1.360343368453e1" z3="-1.223519557919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599726539559e1" y3="1.496789346314e1" z3="3.218793963371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723175832705e1" y3="1.563154042502e1" z3="2.950311875196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970301421942e1" y3="1.279632118745e1" z3="2.671436451524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849965825259e1" y3="1.351519204702e1" z3="2.261678104734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846949530796e1" y3="1.490338748393e1" z3="2.619015547061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970457024063e1" y3="1.560879658331e1" z3="1.997803852287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.772029395016e-3" y3="1.710482575089e1" z3="-2.115848952280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224819297380e0" y3="1.776064857594e1" z3="1.015133140928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233709574822e0" y3="1.914802699408e1" z3="1.388627001050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.346534132557e-2" y3="1.984653487858e1" z3="1.105946913521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466979870866e0" y3="1.703625548102e1" z3="2.162203977064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251475907166e0" y3="1.775569158636e1" z3="4.382735872278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257308792550e0" y3="1.913647449251e1" z3="9.594981753011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497438790520e0" y3="1.985040913320e1" z3="1.629608420250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945748546472e0" y3="1.702490683358e1" z3="1.545610552632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728845027590e0" y3="1.772670392137e1" z3="2.362289734738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716515628787e0" y3="1.915256382894e1" z3="1.720667088569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952488667227e0" y3="1.984482681112e1" z3="1.123318494981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417008731484e0" y3="1.697501979211e1" z3="-1.662072794735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152229410608e0" y3="1.772949129171e1" z3="-2.080186610366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168861349788e0" y3="1.912842136657e1" z3="-2.541662118523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384068890611e0" y3="1.982627760946e1" z3="-1.228718410239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871022560685e0" y3="1.699956522412e1" z3="-2.943260529961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646661008425e0" y3="1.771469719843e1" z3="2.750947384408e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635183285071e0" y3="1.913118287750e1" z3="3.045865328922e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854201114268e0" y3="1.983688441372e1" z3="1.010575786979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227415378024e1" y3="1.698419663871e1" z3="-1.756434305581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107905751351e1" y3="1.769154655476e1" z3="1.311319011598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106721692882e1" y3="1.909743917076e1" z3="6.943195408915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230092604877e1" y3="1.983643175545e1" z3="6.557024100534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480409807975e1" y3="1.704194573549e1" z3="1.242271566347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358486572124e1" y3="1.774788723714e1" z3="-2.202308906858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355280280014e1" y3="1.917052050791e1" z3="-2.272337408879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475877003018e1" y3="1.986639618883e1" z3="5.813943034715e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722137929750e1" y3="1.704175128599e1" z3="2.764778140089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600470415461e1" y3="1.774731040836e1" z3="1.854320654968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600494555620e1" y3="1.915275786849e1" z3="4.723618038335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721082369343e1" y3="1.982428369217e1" z3="1.792310455773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970546238209e1" y3="1.705314855101e1" z3="1.741406187293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844964604784e1" y3="1.775131771568e1" z3="2.100923701113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845453046847e1" y3="1.915913855252e1" z3="1.335060532067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966385487964e1" y3="1.986349691670e1" z3="1.378053668415e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.454400160178e-2" y3="1.639311817512e1" z3="-1.514775329896e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.769341663741e0" y3="1.726005413015e1" z3="-1.444417245942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292972973376e1" y3="1.730090329170e1" z3="-1.466171298711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.359657737553e0" y3="1.412865539970e1" z3="-1.520643555520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042581455706e1" y3="1.502356633718e1" z3="-1.345594798087e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660896695228e1" y3="1.340045950219e1" z3="-1.313816274679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299351961069e0" y3="9.925847099210e0" z3="-1.384068598034e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.833594136727e0" y3="8.851756324292e0" z3="-1.503191320946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357087273307e1" y3="9.890854201278e0" z3="-1.373822483954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.150315382029e0" y3="8.896538084348e0" z3="-1.432195545152e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043313277353e1" y3="8.874924005587e0" z3="-1.406811542606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784156506612e1" y3="6.792436175479e0" z3="-1.380492700551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.868688390732e0" y3="2.506228911136e0" z3="-1.371846428614e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.507465462461e0" y3="2.516426876735e0" z3="-1.360601079054e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414025143050e1" y3="2.506594837335e0" z3="-1.343600669991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292164633152e0" y3="1.452960159436e0" z3="-1.378260694961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.725946387445e0" y3="1.049583493041e0" z3="-1.599167195645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661300014989e1" y3="4.630064716771e-1" z3="-1.446000852784e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-.0269,.0958;-1.1902,.6877,.0894;-1.166,2.11,-.1728;.0404,2.8761,.1066;2.5213,-.0011,.1214;1.2605,.7243,-.1346;1.276,2.1692,-.0465;2.5108,2.8481,.2446;4.9419,.0062,.1593;3.7254,.7197,.151;3.6884,2.105,.1874;4.9204,2.8544,-.0506;7.3887,-.0229,.0425;6.1911,.6749,.0878;6.2348,2.1106,-.1686;7.4321,2.8395,.1052;9.8829,-.0144,.1543;8.6511,.7215,-.2072;8.6392,2.1281,.1744;9.8465,2.8496,.363;12.2774,-.0198,.2132;11.073,.693,.2552;11.0661,2.1169,.3256;12.2644,2.8632,.2251;14.72,.0033,.0394;13.5076,.6942,.1611;13.4871,2.1192,-.0542;14.7744,2.9063,-.0482;17.2229,.0343,-.22;15.9938,.7432,-.1996;15.9846,2.1762,.1504;17.1876,2.8325,.2264;19.6714,.0157,.119;18.4725,.7326,.0922;18.4389,2.1106,.168;19.6311,2.854,-.0886;.0116,4.2437,.1967;-1.2251,4.9706,.1966;-1.2361,6.3974,.2563;-.0006,7.0809,.2221;2.5089,4.2674,.3264;1.2588,4.9787,.2646;1.2476,6.3646,.2474;2.4581,7.1123,.2893;4.937,4.2794,.2402;3.7284,4.9746,.3465;3.7052,6.3983,.2875;4.927,7.0613,.1339;7.4063,4.2434,.2115;6.1627,4.9688,.2347;6.1569,6.3819,.1986;7.3825,7.0407,.097;9.8463,4.26,.3697;8.6141,4.9698,.2974;8.6042,6.3712,.1907;9.8317,7.0779,.1515;12.2782,4.2713,.2706;11.0582,4.9705,.3345;11.0468,6.4036,.2559;12.282,7.1204,.2656;14.745,4.3116,.2243;13.5351,4.987,.2808;13.5191,6.3968,.34;14.7664,7.098,.3179;17.2175,4.2844,.1941;15.9782,4.9867,.2152;15.9675,6.388,.1866;17.1847,7.1394,-.116;19.6797,4.2899,.1712;18.4353,4.9517,.1286;18.4654,6.3934,-.1253;19.7122,7.1181,.1726;-.0391,8.4896,.1115;-1.247,9.2314,.1745;-1.2259,10.6542,.1796;-.0196,11.3805,.0878;2.4387,8.4825,.2065;1.2162,9.2039,-.086;1.2292,10.6714,-.1529;2.4803,11.3752,.2093;4.9115,8.512,-.1838;3.6667,9.2452,-.0707;3.6905,10.6665,.2125;4.9046,11.3532,.247;7.4004,8.4781,-.1534;6.1689,9.2343,-.2468;6.125,10.6552,.0602;7.3425,11.3336,.1794;9.7956,8.4989,-.1089;8.6179,9.2424,.1175;8.5937,10.6019,.1817;9.8182,11.3162,.2226;12.3002,8.4916,.1165;11.1066,9.2405,-.1687;11.0682,10.6531,.0961;12.2833,11.3501,.1016;14.7997,8.5137,.2194;13.5504,9.1739,-.0839;13.5358,10.6744,-.1618;14.7765,11.3965,.0787;17.2042,8.5655,.1834;15.9913,9.2457,.2135;15.9849,10.6754,.132;17.2183,11.3854,.1031;19.6676,8.5117,.2091;18.4203,9.2355,.2343;18.4437,10.6648,.2489;19.6931,11.3706,.2457;.0071,12.7729,.0862;-1.1904,13.4935,.1975;-1.214,14.8944,.1157;-.0181,15.6142,-.2593;2.4923,12.7735,.2163;1.2673,13.4169,-.0885;1.2975,14.894,-.1976;2.4958,15.6231,.1654;4.9105,12.7647,.3432;3.7035,13.4829,.3184;3.6923,14.9132,.3012;4.9206,15.6124,.2798;7.3553,12.7555,.3146;6.1495,13.4749,.3269;6.1621,14.8943,.2823;7.3777,15.5665,.2054;9.8217,12.7241,.2826;8.5963,13.4397,.3269;8.5724,14.841,.2528;9.7521,15.5449,-.1395;12.3104,12.7443,.2488;11.0544,13.4034,.3194;11.1236,14.7817,-.0192;12.3221,15.572,.1328;14.7617,12.8147,.0965;13.5298,13.4932,.215;13.526,14.9063,.2349;14.7768,15.6411,.2534;17.2655,12.8303,-.0971;15.9896,13.6034,-.1224;15.9973,14.9679,.3219;17.2318,15.6315,.295;19.703,12.7963,.2671;18.4997,13.5152,.2262;18.4695,14.9034,.2619;19.7046,15.6088,.1998;.0078,17.1048,-.2116;-1.2248,17.7606,.1015;-1.2337,19.148,.1389;.0335,19.8465,.1106;2.467,17.0363,.2162;1.2515,17.7557,.0438;1.2573,19.1365,.0959;2.4974,19.8504,.163;4.9457,17.0249,.1546;3.7288,17.7267,.2362;3.7165,19.1526,.1721;4.9525,19.8448,.1123;7.417,16.975,-.1662;6.1522,17.7295,-.208;6.1689,19.1284,-.0254;7.3841,19.8263,-.0123;9.871,16.9996,-.0294;8.6467,17.7147,.0028;8.6352,19.1312,.003;9.8542,19.8369,.1011;12.2742,16.9842,-.1756;11.0791,17.6915,.0131;11.0672,19.0974,.0694;12.3009,19.8364,.0656;14.8041,17.0419,.1242;13.5849,17.7479,-.2202;13.5528,19.1705,-.0227;14.7588,19.8664,.0058;17.2214,17.0418,.2765;16.0047,17.7473,.1854;16.0049,19.1528,.0472;17.2108,19.8243,.0179;19.7055,17.0531,.1741;18.4496,17.7513,.2101;18.4545,19.1591,.1335;19.6639,19.8635,.1378;-.0945,16.3931,-1.5148;6.7693,17.2601,-1.4444;12.9297,17.3009,-1.4662;1.3597,14.1287,-1.5206;10.4258,15.0236,-1.3456;16.609,13.4005,-1.3138;1.2994,9.9258,-1.3841;6.8336,8.8518,-1.5032;13.5709,9.8909,-1.3738;4.1503,8.8965,-1.4322;10.4331,8.8749,-1.4068;17.8416,6.7924,-1.3805;-1.8687,2.5062,-1.3718;5.5075,2.5164,-1.3606;14.1403,2.5066,-1.3436;1.2922,1.453,-1.3783;8.7259,1.0496,-1.5992;16.613,.463,-1.446;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="60">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.708257610660e-2" y3="-2.691189613900e-2" z3="9.582401848925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190229329538e0" y3="6.877284918727e-1" z3="8.938798055433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166047537750e0" y3="2.110026345288e0" z3="-1.728094439043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.039683852875e-2" y3="2.876113399803e0" z3="1.065602404559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521343383744e0" y3="-1.136882759200e-3" z3="1.213925089797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260450171643e0" y3="7.243003564117e-1" z3="-1.345963302940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276044749580e0" y3="2.169246373572e0" z3="-4.649319815414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510757837636e0" y3="2.848113737277e0" z3="2.445624802952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941930480785e0" y3="6.157293232323e-3" z3="1.593041290497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725353546353e0" y3="7.196575804529e-1" z3="1.510059648643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688442070495e0" y3="2.104969973973e0" z3="1.873828651670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920376098015e0" y3="2.854410727129e0" z3="-5.059550405409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388734755696e0" y3="-2.287361604750e-2" z3="4.253879327036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191070691307e0" y3="6.748734297406e-1" z3="8.783791987060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.234786233351e0" y3="2.110600302267e0" z3="-1.685782967343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432116329191e0" y3="2.839528228973e0" z3="1.051876277879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882888165391e0" y3="-1.437033705242e-2" z3="1.543319887696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651051116844e0" y3="7.214915468486e-1" z3="-2.071853876261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639231604048e0" y3="2.128084526476e0" z3="1.744492062306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846453203823e0" y3="2.849616719948e0" z3="3.630023110525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227736310777e1" y3="-1.982058657048e-2" z3="2.131525112722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107295122159e1" y3="6.930138047064e-1" z3="2.551764511645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106606339167e1" y3="2.116862996602e0" z3="3.256429863606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226437600122e1" y3="2.863219731821e0" z3="2.250690322693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471996323203e1" y3="3.297887817956e-3" z3="3.942739165683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350760188561e1" y3="6.942247279328e-1" z3="1.610834090242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348709299552e1" y3="2.119202738417e0" z3="-5.421923573512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477439672966e1" y3="2.906278934603e0" z3="-4.820365637408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722289513715e1" y3="3.426175406783e-2" z3="-2.199955218016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599376874323e1" y3="7.432393385330e-1" z3="-1.995700366517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598461169821e1" y3="2.176223739780e0" z3="1.504037151917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718757456472e1" y3="2.832468259968e0" z3="2.264221582307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967142554705e1" y3="1.567366370190e-2" z3="1.190233427444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847248750195e1" y3="7.326465624200e-1" z3="9.224507330799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843885777445e1" y3="2.110579673240e0" z3="1.680157278453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963109293218e1" y3="2.853991682183e0" z3="-8.863043700898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.158569310696e-2" y3="4.243697314448e0" z3="1.967425546191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225148013562e0" y3="4.970609045562e0" z3="1.966193691749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236129417731e0" y3="6.397414066641e0" z3="2.563001639239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.795197780761e-4" y3="7.080888828708e0" z3="2.221476964388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508886182461e0" y3="4.267378525219e0" z3="3.264353998547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258783034586e0" y3="4.978728238956e0" z3="2.645654017671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.247648528491e0" y3="6.364563872694e0" z3="2.474385267928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458077364898e0" y3="7.112341038844e0" z3="2.892823266326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937005420088e0" y3="4.279373339816e0" z3="2.402242659383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728400561784e0" y3="4.974623370719e0" z3="3.465200215542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705161407554e0" y3="6.398338225994e0" z3="2.874747656022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926959744152e0" y3="7.061279507251e0" z3="1.339292093905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406337714746e0" y3="4.243382840700e0" z3="2.115413550555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162659719726e0" y3="4.968807039879e0" z3="2.346912577805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156872789901e0" y3="6.381948161426e0" z3="1.985630500438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382451857919e0" y3="7.040707261403e0" z3="9.700151538322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846320447364e0" y3="4.259992805500e0" z3="3.696984757127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614097708173e0" y3="4.969753489729e0" z3="2.974181671072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604170699484e0" y3="6.371219436511e0" z3="1.907081577773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831737901800e0" y3="7.077935931018e0" z3="1.515393229362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227819602201e1" y3="4.271329975032e0" z3="2.706489187401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105822763803e1" y3="4.970492553450e0" z3="3.345216266209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104675669187e1" y3="6.403599265909e0" z3="2.559277341455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228197897137e1" y3="7.120352184309e0" z3="2.655699087639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474498464860e1" y3="4.311649601603e0" z3="2.242899151979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353514491367e1" y3="4.986980165094e0" z3="2.808139338727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351906144035e1" y3="6.396779294116e0" z3="3.399770189918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476637278129e1" y3="7.097978581753e0" z3="3.178640069165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721750745868e1" y3="4.284425982949e0" z3="1.941477384786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597817011535e1" y3="4.986652417286e0" z3="2.151671034285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596746877040e1" y3="6.388017008922e0" z3="1.865770948238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718465030844e1" y3="7.139353075341e0" z3="-1.159715073114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967968280128e1" y3="4.289850671896e0" z3="1.711693900436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843531006544e1" y3="4.951656089240e0" z3="1.286436989574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846536264550e1" y3="6.393354599802e0" z3="-1.253401295930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.971224753886e1" y3="7.118056528374e0" z3="1.725973511591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.914726613788e-2" y3="8.489623071250e0" z3="1.115226161338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246974330120e0" y3="9.231375007013e0" z3="1.744717723675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225914311652e0" y3="1.065415614415e1" z3="1.796391755755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.957065603710e-2" y3="1.138053551387e1" z3="8.782304443276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.438665636371e0" y3="8.482528384305e0" z3="2.064981633000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216188290965e0" y3="9.203877425962e0" z3="-8.600658557109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229168855490e0" y3="1.067135490231e1" z3="-1.528922858704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480254984574e0" y3="1.137516265526e1" z3="2.093436516073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911548319958e0" y3="8.511961103417e0" z3="-1.837927284596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.666733881898e0" y3="9.245205317927e0" z3="-7.067969440084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690538665399e0" y3="1.066645133083e1" z3="2.124722180871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904579959568e0" y3="1.135323640856e1" z3="2.469803406548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400413107095e0" y3="8.478068322418e0" z3="-1.534453935569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168908088606e0" y3="9.234267429173e0" z3="-2.468157139932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124962531541e0" y3="1.065517679284e1" z3="6.023995707762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.342549101604e0" y3="1.133359238398e1" z3="1.793966587974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.795552477447e0" y3="8.498939317005e0" z3="-1.089067267414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617864790240e0" y3="9.242376761263e0" z3="1.175102491879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.593691760918e0" y3="1.060186873378e1" z3="1.816923354217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818158152849e0" y3="1.131622906482e1" z3="2.226425909448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230018431777e1" y3="8.491601760214e0" z3="1.165135755563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110664252829e1" y3="9.240525295901e0" z3="-1.687399955976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106815309139e1" y3="1.065306433441e1" z3="9.609803009412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228325429116e1" y3="1.135007457495e1" z3="1.016263820086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479972822129e1" y3="8.513679144669e0" z3="2.193587939198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355040445745e1" y3="9.173905005643e0" z3="-8.392094073679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353581373916e1" y3="1.067438007776e1" z3="-1.617765285177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477654563773e1" y3="1.139649561650e1" z3="7.870173190474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720419779142e1" y3="8.565546589182e0" z3="1.834012399155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599130093331e1" y3="9.245688714000e0" z3="2.134787686175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598485492392e1" y3="1.067540174370e1" z3="1.319559550858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721833261252e1" y3="1.138541837646e1" z3="1.030669974042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966762779399e1" y3="8.511737599291e0" z3="2.091440941182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842030285723e1" y3="9.235490799722e0" z3="2.343161057564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844369824171e1" y3="1.066479541713e1" z3="2.489157980078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969310186328e1" y3="1.137059331879e1" z3="2.457242376705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.072714517991e-3" y3="1.277287291998e1" z3="8.619159158090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190388731189e0" y3="1.349351732358e1" z3="1.974765263952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214009075164e0" y3="1.489442981145e1" z3="1.157451671222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.806859433251e-2" y3="1.561420834401e1" z3="-2.593459624994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492300396184e0" y3="1.277350354388e1" z3="2.163435564786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267259467176e0" y3="1.341685702767e1" z3="-8.851990482526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.297480337044e0" y3="1.489398708661e1" z3="-1.975989934832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495818782966e0" y3="1.562310571768e1" z3="1.653832603469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910515814466e0" y3="1.276474943388e1" z3="3.432299674373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703522891026e0" y3="1.348289945291e1" z3="3.183898932381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692342715336e0" y3="1.491316700411e1" z3="3.012031925212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920587759178e0" y3="1.561244457968e1" z3="2.797739716478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.355340258643e0" y3="1.275551272228e1" z3="3.145970999228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149466938743e0" y3="1.347489656880e1" z3="3.268904780329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162079217777e0" y3="1.489432050066e1" z3="2.823380951142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377672112868e0" y3="1.556648985123e1" z3="2.053757023794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821744072454e0" y3="1.272409810730e1" z3="2.826337613109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.596344993447e0" y3="1.343974854918e1" z3="3.268773468739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.572407478594e0" y3="1.484104512588e1" z3="2.528224941507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.752120319773e0" y3="1.554485261571e1" z3="-1.394740092461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231044419158e1" y3="1.274432263923e1" z3="2.488141253153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105440582919e1" y3="1.340340670132e1" z3="3.193878072579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112360199784e1" y3="1.478166544207e1" z3="-1.923742066719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232212849414e1" y3="1.557199036401e1" z3="1.327568743197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476165936058e1" y3="1.281471167294e1" z3="9.646782616821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352975862737e1" y3="1.349319936663e1" z3="2.150117460348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352598090708e1" y3="1.490631117863e1" z3="2.349416649365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477681518030e1" y3="1.564109723467e1" z3="2.534206285950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726546275508e1" y3="1.283027847893e1" z3="-9.707731894761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598955769986e1" y3="1.360343368453e1" z3="-1.223519557919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599726539559e1" y3="1.496789346314e1" z3="3.218793963371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723175832705e1" y3="1.563154042502e1" z3="2.950311875196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970301421942e1" y3="1.279632118745e1" z3="2.671436451524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849965825259e1" y3="1.351519204702e1" z3="2.261678104734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846949530796e1" y3="1.490338748393e1" z3="2.619015547061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970457024063e1" y3="1.560879658331e1" z3="1.997803852287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.772029395016e-3" y3="1.710482575089e1" z3="-2.115848952280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224819297380e0" y3="1.776064857594e1" z3="1.015133140928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233709574822e0" y3="1.914802699408e1" z3="1.388627001050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.346534132557e-2" y3="1.984653487858e1" z3="1.105946913521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466979870866e0" y3="1.703625548102e1" z3="2.162203977064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251475907166e0" y3="1.775569158636e1" z3="4.382735872278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257308792550e0" y3="1.913647449251e1" z3="9.594981753011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497438790520e0" y3="1.985040913320e1" z3="1.629608420250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945748546472e0" y3="1.702490683358e1" z3="1.545610552632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728845027590e0" y3="1.772670392137e1" z3="2.362289734738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716515628787e0" y3="1.915256382894e1" z3="1.720667088569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952488667227e0" y3="1.984482681112e1" z3="1.123318494981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417008731484e0" y3="1.697501979211e1" z3="-1.662072794735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152229410608e0" y3="1.772949129171e1" z3="-2.080186610366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168861349788e0" y3="1.912842136657e1" z3="-2.541662118523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384068890611e0" y3="1.982627760946e1" z3="-1.228718410239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871022560685e0" y3="1.699956522412e1" z3="-2.943260529961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646661008425e0" y3="1.771469719843e1" z3="2.750947384408e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635183285071e0" y3="1.913118287750e1" z3="3.045865328922e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854201114268e0" y3="1.983688441372e1" z3="1.010575786979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227415378024e1" y3="1.698419663871e1" z3="-1.756434305581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107905751351e1" y3="1.769154655476e1" z3="1.311319011598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106721692882e1" y3="1.909743917076e1" z3="6.943195408915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230092604877e1" y3="1.983643175545e1" z3="6.557024100534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480409807975e1" y3="1.704194573549e1" z3="1.242271566347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358486572124e1" y3="1.774788723714e1" z3="-2.202308906858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355280280014e1" y3="1.917052050791e1" z3="-2.272337408879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475877003018e1" y3="1.986639618883e1" z3="5.813943034715e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722137929750e1" y3="1.704175128599e1" z3="2.764778140089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600470415461e1" y3="1.774731040836e1" z3="1.854320654968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600494555620e1" y3="1.915275786849e1" z3="4.723618038335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721082369343e1" y3="1.982428369217e1" z3="1.792310455773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970546238209e1" y3="1.705314855101e1" z3="1.741406187293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844964604784e1" y3="1.775131771568e1" z3="2.100923701113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845453046847e1" y3="1.915913855252e1" z3="1.335060532067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966385487964e1" y3="1.986349691670e1" z3="1.378053668415e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.454400160178e-2" y3="1.639311817512e1" z3="-1.514775329896e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.769341663741e0" y3="1.726005413015e1" z3="-1.444417245942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292972973376e1" y3="1.730090329170e1" z3="-1.466171298711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.359657737553e0" y3="1.412865539970e1" z3="-1.520643555520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042581455706e1" y3="1.502356633718e1" z3="-1.345594798087e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660896695228e1" y3="1.340045950219e1" z3="-1.313816274679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299351961069e0" y3="9.925847099210e0" z3="-1.384068598034e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.833594136727e0" y3="8.851756324292e0" z3="-1.503191320946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357087273307e1" y3="9.890854201278e0" z3="-1.373822483954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.150315382029e0" y3="8.896538084348e0" z3="-1.432195545152e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043313277353e1" y3="8.874924005587e0" z3="-1.406811542606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784156506612e1" y3="6.792436175479e0" z3="-1.380492700551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.868688390732e0" y3="2.506228911136e0" z3="-1.371846428614e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.507465462461e0" y3="2.516426876735e0" z3="-1.360601079054e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414025143050e1" y3="2.506594837335e0" z3="-1.343600669991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292164633152e0" y3="1.452960159436e0" z3="-1.378260694961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.725946387445e0" y3="1.049583493041e0" z3="-1.599167195645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661300014989e1" y3="4.630064716771e-1" z3="-1.446000852784e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-.0269,.0958;-1.1902,.6877,.0894;-1.166,2.11,-.1728;.0404,2.8761,.1066;2.5213,-.0011,.1214;1.2605,.7243,-.1346;1.276,2.1692,-.0465;2.5108,2.8481,.2446;4.9419,.0062,.1593;3.7254,.7197,.151;3.6884,2.105,.1874;4.9204,2.8544,-.0506;7.3887,-.0229,.0425;6.1911,.6749,.0878;6.2348,2.1106,-.1686;7.4321,2.8395,.1052;9.8829,-.0144,.1543;8.6511,.7215,-.2072;8.6392,2.1281,.1744;9.8465,2.8496,.363;12.2774,-.0198,.2132;11.073,.693,.2552;11.0661,2.1169,.3256;12.2644,2.8632,.2251;14.72,.0033,.0394;13.5076,.6942,.1611;13.4871,2.1192,-.0542;14.7744,2.9063,-.0482;17.2229,.0343,-.22;15.9938,.7432,-.1996;15.9846,2.1762,.1504;17.1876,2.8325,.2264;19.6714,.0157,.119;18.4725,.7326,.0922;18.4389,2.1106,.168;19.6311,2.854,-.0886;.0116,4.2437,.1967;-1.2251,4.9706,.1966;-1.2361,6.3974,.2563;-.0006,7.0809,.2221;2.5089,4.2674,.3264;1.2588,4.9787,.2646;1.2476,6.3646,.2474;2.4581,7.1123,.2893;4.937,4.2794,.2402;3.7284,4.9746,.3465;3.7052,6.3983,.2875;4.927,7.0613,.1339;7.4063,4.2434,.2115;6.1627,4.9688,.2347;6.1569,6.3819,.1986;7.3825,7.0407,.097;9.8463,4.26,.3697;8.6141,4.9698,.2974;8.6042,6.3712,.1907;9.8317,7.0779,.1515;12.2782,4.2713,.2706;11.0582,4.9705,.3345;11.0468,6.4036,.2559;12.282,7.1204,.2656;14.745,4.3116,.2243;13.5351,4.987,.2808;13.5191,6.3968,.34;14.7664,7.098,.3179;17.2175,4.2844,.1941;15.9782,4.9867,.2152;15.9675,6.388,.1866;17.1847,7.1394,-.116;19.6797,4.2899,.1712;18.4353,4.9517,.1286;18.4654,6.3934,-.1253;19.7122,7.1181,.1726;-.0391,8.4896,.1115;-1.247,9.2314,.1745;-1.2259,10.6542,.1796;-.0196,11.3805,.0878;2.4387,8.4825,.2065;1.2162,9.2039,-.086;1.2292,10.6714,-.1529;2.4803,11.3752,.2093;4.9115,8.512,-.1838;3.6667,9.2452,-.0707;3.6905,10.6665,.2125;4.9046,11.3532,.247;7.4004,8.4781,-.1534;6.1689,9.2343,-.2468;6.125,10.6552,.0602;7.3425,11.3336,.1794;9.7956,8.4989,-.1089;8.6179,9.2424,.1175;8.5937,10.6019,.1817;9.8182,11.3162,.2226;12.3002,8.4916,.1165;11.1066,9.2405,-.1687;11.0682,10.6531,.0961;12.2833,11.3501,.1016;14.7997,8.5137,.2194;13.5504,9.1739,-.0839;13.5358,10.6744,-.1618;14.7765,11.3965,.0787;17.2042,8.5655,.1834;15.9913,9.2457,.2135;15.9849,10.6754,.132;17.2183,11.3854,.1031;19.6676,8.5117,.2091;18.4203,9.2355,.2343;18.4437,10.6648,.2489;19.6931,11.3706,.2457;.0071,12.7729,.0862;-1.1904,13.4935,.1975;-1.214,14.8944,.1157;-.0181,15.6142,-.2593;2.4923,12.7735,.2163;1.2673,13.4169,-.0885;1.2975,14.894,-.1976;2.4958,15.6231,.1654;4.9105,12.7647,.3432;3.7035,13.4829,.3184;3.6923,14.9132,.3012;4.9206,15.6124,.2798;7.3553,12.7555,.3146;6.1495,13.4749,.3269;6.1621,14.8943,.2823;7.3777,15.5665,.2054;9.8217,12.7241,.2826;8.5963,13.4397,.3269;8.5724,14.841,.2528;9.7521,15.5449,-.1395;12.3104,12.7443,.2488;11.0544,13.4034,.3194;11.1236,14.7817,-.0192;12.3221,15.572,.1328;14.7617,12.8147,.0965;13.5298,13.4932,.215;13.526,14.9063,.2349;14.7768,15.6411,.2534;17.2655,12.8303,-.0971;15.9896,13.6034,-.1224;15.9973,14.9679,.3219;17.2318,15.6315,.295;19.703,12.7963,.2671;18.4997,13.5152,.2262;18.4695,14.9034,.2619;19.7046,15.6088,.1998;.0078,17.1048,-.2116;-1.2248,17.7606,.1015;-1.2337,19.148,.1389;.0335,19.8465,.1106;2.467,17.0363,.2162;1.2515,17.7557,.0438;1.2573,19.1365,.0959;2.4974,19.8504,.163;4.9457,17.0249,.1546;3.7288,17.7267,.2362;3.7165,19.1526,.1721;4.9525,19.8448,.1123;7.417,16.975,-.1662;6.1522,17.7295,-.208;6.1689,19.1284,-.0254;7.3841,19.8263,-.0123;9.871,16.9996,-.0294;8.6467,17.7147,.0028;8.6352,19.1312,.003;9.8542,19.8369,.1011;12.2742,16.9842,-.1756;11.0791,17.6915,.0131;11.0672,19.0974,.0694;12.3009,19.8364,.0656;14.8041,17.0419,.1242;13.5849,17.7479,-.2202;13.5528,19.1705,-.0227;14.7588,19.8664,.0058;17.2214,17.0418,.2765;16.0047,17.7473,.1854;16.0049,19.1528,.0472;17.2108,19.8243,.0179;19.7055,17.0531,.1741;18.4496,17.7513,.2101;18.4545,19.1591,.1335;19.6639,19.8635,.1378;-.0945,16.3931,-1.5148;6.7693,17.2601,-1.4444;12.9297,17.3009,-1.4662;1.3597,14.1287,-1.5206;10.4258,15.0236,-1.3456;16.609,13.4005,-1.3138;1.2994,9.9258,-1.3841;6.8336,8.8518,-1.5032;13.5709,9.8909,-1.3738;4.1503,8.8965,-1.4322;10.4331,8.8749,-1.4068;17.8416,6.7924,-1.3805;-1.8687,2.5062,-1.3718;5.5075,2.5164,-1.3606;14.1403,2.5066,-1.3436;1.2922,1.453,-1.3783;8.7259,1.0496,-1.5992;16.613,.463,-1.446;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.0020050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4703957</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1361019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36871.7351735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35725.0627518</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4311032</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.5882973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.2437341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0909486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2826959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.8978871</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2651801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.1814677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.2841228</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1940781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.4884617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.1786775</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1809539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2991188</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.5631063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2442449</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1999261</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.8937173</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1963545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.2721652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.6027358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2024457</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6382070</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.4064028</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1933722</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9877587</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4519512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1847141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0951753</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8585969</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1815071</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0999210</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9504526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1840665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0879623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9961534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1843577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0835255</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0216616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1848950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0909290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0711156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1845555</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0936492</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0843759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1847917</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0941473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0870530</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1848881</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0949864</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0917805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1849113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0963883</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0953899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1848149</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.093099</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.476605092458e-1 1.386920002931e-1 -2.883388521979e-2 -4.198476731781e-1 -9.267213039472e-1 -6.161943454243e-2 -1.643707591798e-1 5.445994003764e-1 -7.055083460106e-3 -6.605885267334e-1 -2.480988731296e-3 -1.176209115723e-1 -3.777825700764e-1 -3.221343250177e-1 4.132554143283e-2 4.928086815347e-1 -2.191118406474e0 2.008805353258e-2 3.318143888037e-2 7.971418348383e-1 -3.232037696252e-1 5.301319316138e-1 3.029866335542e-1 1.502865761224e-1 1.452720093683e0 -7.720411311376e-1 -2.818674258836e-1 -9.250088912532e-1 -1.610968537795e0 -1.570482895506e-2 3.630707426426e-1 2.074645153929e0 -1.145856831026e-1 -8.224836117639e-4 -1.142949831285e-1 -1.625119358049e-1 -3.104922251371e-1 -4.904657194109e-1 6.286398670241e-2 -1.585427694804e-1 -4.096930595990e-1 -1.935398999208e-1 -1.411529724691e0 -3.841328194171e-2 -2.624388866813e-1 8.679189142784e-1 5.650319743132e-1 2.827461474038e-1 -1.173217355904e-1 -1.471960043617e-1 
-1.523534000999e-1 -5.706503582442e-2 -8.327091263382e-1 -1.035555457174e0 -3.705271942367e-1 1.081965394957e0 1.998372590461e-2 4.821522462381e-1 -8.236922565019e-1 -1.311608445100e-1 1.493083531861e0 -3.196874765260e-1 -7.362139366519e-2 -9.071352783371e-1 -3.987872407424e-1 7.214744096313e-2 2.301722859000e-1 1.668297005535e0 -5.731183489318e-2 -4.752032891018e-1 -5.772620491573e-1 1.196345608000e-1 1.974053735207e-1 5.591131171139e-1 -6.582381100345e-2 3.946916516174e-1 -1.395093985910e0 -7.184287138905e-2 5.986395462655e-1 1.293525617911e0 -6.088226792695e-1 -1.236001160480e0 -1.201789370497e0 -3.730420025176e-1 2.418179154109e0 -2.558321033002e0 6.807814046788e-1 -3.685000213096e0 1.637330398650e0 8.138953057402e-1 1.077785648437e0 -6.767636785948e-1 -1.334577926715e-1 5.814374711742e-1 4.411011217068e-1 1.050817277362e-1 1.609850023846e0 -3.533968066559e-1 -2.518492270889e-2 -9.342796952667e-1 7.616894904654e-1 -1.326671600431e-1 -1.274763189087e0 -1.917405349938e-1 4.138691493985e-2 1.051239085793e0 
4.672504883235e-1 -8.543085027177e-2 4.528621452348e-1 5.000424200624e-1 7.592143805023e-2 -1.814057571533e-1 -1.680377550795e-1 1.463135599217e-1 1.513108655428e0 -7.026119097604e-1 -6.159170344818e-2 1.043778347093e-1 8.415836289723e-1 8.484577656277e-2 -8.171890691227e-1 -2.659284690881e-1 -1.626528387474e-1 3.523691587907e-1 -7.978981902381e-1 1.407474805903e-1 -7.570927597056e-1 5.724781669274e-1 2.816939202898e-1 3.821593877689e-1 -1.396003003513e-1 -1.199218870103e-1 7.019873766378e-1 6.409667347223e-2 -5.680484947048e-2 -3.848280062627e-1 3.513524635392e-1 8.071628094311e-2 9.851871171767e-1 -4.767814709790e-2 1.217948527202e-1 -7.874591470746e-1 1.112006520606e0 -1.448522503728e-1 -5.060285753944e-1 9.122670247592e-2 2.467565931668e-2 -6.786911993029e-2 -1.038703076417e0 -9.941134756543e-3 2.059481270270e-1 -2.819977630258e-1 -1.155372555110e-1 -6.438976387950e-2 9.324364969506e-1 1.974085160917e-3 -5.870230557384e-1 5.473379125066e-2 -1.007433554862e-1 3.959381780612e-1 -8.147390487131e-1 
7.388568470879e-2 1.496236584883e-1 -6.929788693578e-2 2.821617340940e-1 1.983152757591e-1 -4.681502850889e-1 1.485601269828e-2 2.797939479545e-1 -3.046312852851e-1 1.156989468701e-1 3.980546929442e-1 6.626482788129e-1 9.248303895053e-2 -5.504161747380e-1 -4.623537427041e-1 1.361378999934e-1 4.406433555426e-1 2.118371324063e-2 1.071092378791e-1 5.536925257791e-1 1.681239447172e-1 4.201429317218e-2 -9.495109034212e-1 4.687723834330e-1 -1.036633483790e-2 4.664706934382e-1 2.318488657995e-1 -5.646123507748e-3 -3.897164094376e-1 -2.899235215135e-2 2.782447457965e-2 2.901580569344e-1 -8.807538745591e-1 -7.776530012625e-2 -3.195204924252e-2 5.669763546229e-1 -8.208202450229e-2 1.711412220832e-1 1.517476065246e-1 1.354150556491e-1 -5.233472644700e-1 -2.555234998243e-2 7.601244392271e-2 -4.808572101723e-1 -5.152886138418e-1 -2.345864455245e-1 -1.430779952523e-1 4.606311269777e-1 2.104017628213e-1 7.469008144488e-1 -1.595363285515e-1 5.083586131079e-2 -1.989870168727e0 -7.325782192629e-2 -2.057264972108e-1 
-5.107560484228e-2 2.432722284615e-2 3.217033234085e-1 1.368876552350e0 -7.010858927233e-1 -6.370691145237e-2 1.651100889439e-1 3.402122007689e-1 -2.989671714742e-2 1.198680732549e-2 4.073345957183e-1 -9.342518845295e-2 4.471223180337e-1 5.810514279814e-1 -2.464928940734e-1 -2.492735555159e-1 -8.723047250038e-1 -7.571077223563e-2 5.510279053313e-1 5.396179946652e-1 4.340974967148e-1 5.764276993068e-1 -3.456650120927e-1 -2.675404149120e-1 -4.972690548931e-1 -1.523268407105e0 -8.356550750390e-1 -8.881172119421e-1 -3.127047323244e-1 -2.564651867993e-1 -1.092125117362e0 4.868000653460e-1 -4.574968849960e-2 4.270096683213e-1 -6.264643119819e-2 -3.549071462175e-2 7.014943889081e-1 1.402927074535e-1 -2.053590728388e-1 -6.168237585749e-1 4.248148308894e-1 -6.155236062281e-1 1.049645838374e0 5.843503439438e-1 4.133845826922e-1 -2.434792203568e-1 -1.795215654652e-1 1.940698945078e-1 1.919305143731e0 -9.784868238041e-2 -6.647820602324e-1 -1.720504927406e0 -5.655076375115e-1 -9.903601002804e-2 -5.949646686611e-1 
6.106088621421e-1 -7.410151488176e-2 1.301321400405e0 2.024895838291e-1 -3.446742618505e-2 4.161459479075e-1 -5.045803631115e-1 4.288783862048e-2 -8.342332468142e-1 -6.059192246663e-1 -5.258163279986e-1 -1.586198093230e-2 1.131144758382e0 1.698740991255e-1 -4.631777920987e-1 2.227143352909e-1 3.609145923686e-1 -5.110239802080e-1 -1.188033988952e-1 -3.210970797173e-2 5.045458228316e-1 -2.570136076237e-1 -1.611788488114e-1 2.081083441414e-1 4.559644911614e-1 -1.560556823268e-1 3.903321740779e-1 5.868782448036e-1 -1.785097687946e-1 7.823929035247e-1 -4.679883576699e-1 -3.211137253513e-2 -6.621314051484e-1 3.840954937988e-1 -9.291588900837e-2 3.730674413980e-1 7.044082303627e-1 -2.563240733932e-1 7.042754314448e-1 -1.076779731378e0 1.400488557727e-1 -7.922127287246e-1 5.277588696642e-1 -3.185130887879e-2 3.765462758578e-1 1.157799039519e-1 -7.280818271526e-3 -9.582664494489e-1 8.022616761236e-1 -2.274779325508e-1 -8.697746658236e-1 7.265152483130e-2 4.207372407652e-2 -3.403321770370e-1 -1.628822977032e0 
2.600958563286e-1 -4.879031469426e-2 5.259306247433e-1 1.809519648713e-1 -2.164499309319e-2 2.206304468660e-1 -1.821848252854e-1 1.096042845620e0 3.539841210416e-1 -5.236441146915e-1 9.463195564766e-1 -1.038450453763e0 3.798823079851e-1 -1.631862583586e-1 2.615099382712e0 -1.729031653981e0 -1.140241949666e0 -4.877948880335e-1 -1.661051398166e0 -1.774952168390e-1 4.407034229348e-1 -1.603339382658e-2 5.772044489054e-1 3.667447748193e-1 1.074812931607e-2 -6.247046673013e-1 -5.693109572533e-2 -4.554879268800e-3 2.623851340358e-1 1.368632927464e-1 -6.138546320165e-2 6.117334379990e-1 7.442831288518e-1 -2.206505828599e-1 6.077487077564e-1 -4.142343921613e-1 4.717637775053e-2 -4.342661340255e-1 9.907124427284e-2 2.111499191129e-1 -7.577514775888e-1 -4.068078373306e-1 2.317192605164e-1 2.830131223590e-1 -3.078535659651e-1 9.855046383037e-2 8.009715605473e-1 -1.168542542291e-1 3.152217865497e-1 -8.364532907343e-1 3.582247005544e-1 -7.869845144726e-2 -6.605108794836e-1 1.623287545612e-2 -1.759436805641e-1 
3.626819462108e0 -3.636503332702e-1 -5.770461744553e-1 -9.725860528310e-1 5.756732021724e-2 5.892983993000e-1 8.434778366417e-1 -9.621354190120e-1 -3.073868485012e-1 -2.521680488656e0 2.200758710770e0 -8.369505740944e-1 2.989295895050e-1 -5.700724742979e-1 -7.433568385263e-2 -1.031003240931e0 -3.139769200883e-1 3.091085456276e-1 8.863375811301e-1 -1.100966217391e0 -2.158257620360e-2 2.692952415321e-2 9.015027281174e-1 -1.623058508756e-1 -2.889513683618e-1 6.258206767409e-1 2.863090122732e-1 7.754738217899e-2 -5.258381554346e-1 -1.666783630677e-1 -1.654702049955e0 -9.939530859258e-1 2.524452988399e0 3.821583979287e-1 5.323336911328e-1 -2.837935130735e-1 -3.297161075733e-1 2.704112237365e-2 1.946004810761e-1 -4.121747715631e-1 -6.145443390462e-1 6.754209274525e-2 -3.791865872074e-1 -7.787249528818e-2 -1.242359556267e-1 3.745736835173e-1 7.079518892964e-1 4.858123911955e-2 -4.995933083716e-1 3.554730036281e-1 8.800305429287e-2 -3.270623916282e-1 -1.797075651636e0 -4.106406538802e-1 -2.638075968351e-1 
2.521845362168e-1 8.226422290410e-2 1.137058530912e0 1.365596126644e0 1.572466491479e-1 -1.426116755649e0 4.138197315580e-1 6.446080249224e-2 6.742268360967e-1 -5.087032537654e-1 -3.917024649804e-1 1.343903115763e0 5.071834457346e-1 3.296243707645e-1 5.846785232817e-1 5.140088948229e-2 1.821283749560e-1 3.773978180201e-2 6.622522022812e-1 1.005783193193e-1 -1.383838636003e0 -1.158464508361e0 3.098497719541e-1 -6.250255332306e-1 1.732363586833e-1 -1.116510484462e-1 1.720590667561e-1 -4.803715989281e-1 6.590413583850e-2 1.154498473039e-1 5.986033555041e-1 1.321884670022e-1 3.508775419256e-1 -3.053610492370e-1 -3.614886898190e-1 -4.560725989073e-1 -1.161187199254e0 -1.805124957278e-1 -1.134196693425e-1 2.541581524178e0 4.631213747662e-1 -1.636301456184e-1 6.421053389179e-1 2.633241667766e-1 -1.574361861735e0 5.234252013425e-1 6.736282915829e-1 1.251102523702e0 8.817812302867e-1 -6.012553583080e-2 -1.254258218196e-1 -1.064975713864e0 9.560869116422e-2 4.545777422683e-1 -1.682243127592e-1 -9.140500344290e-2 
2.332528070219e0 -5.785545349323e-1 -8.574142979215e-1 -2.128132683500e0 9.567994115057e-1 6.993432168369e-2 4.847825714051e-1 7.398333547840e-1 7.802379433582e-2 2.714180500464e-1 -1.846365770225e-1 3.069542580915e-1 -5.307020325148e-1 -7.413804869412e-1 1.789778328570e-1 -8.214667857690e-1 -9.005581195209e-1 -4.466342721106e-1 -8.687143128534e-1 7.869986722420e-1 1.512249378431e-1 -2.047032711242e-1 2.584017557537e-1 2.110785666173e-1 7.716928197181e-1 9.873580970553e-2 -2.248396577580e-2 4.435657401267e-2 -3.354126723888e-1 5.898538209018e-2 1.412602847336e-1 4.305670694639e-1 -1.038797191113e-1 1.959114307547e-1 1.337090587875e0 -1.621611708548e-1 -1.423283132856e0 -7.404816023130e-1 1.007459748059e-1 7.906792942899e-1 -3.336101380376e-1 1.984779056982e-1 -1.078781441654e0 -5.627269320914e-1 3.246702315182e-2 5.994629822699e-1 6.385020634438e-1 4.470371480938e-2 1.560864356487e-1 -2.710070432953e-1 7.272025236785e-1 -1.524413906459e-1 -1.854079272250e-1 -1.657335691959e-1 3.140675834611e-1 
1.028681247264e-2 3.468458992301e-1 3.063516712372e-1 -2.105816024068e-1 2.528284979434e0 9.434105991829e-2 1.635883669158e-1 9.404375243534e-1 1.563901822853e0 -1.249660103548e0 -2.230260828329e0 1.242692033226e-3 -8.287297300930e-2 -2.023031933515e-1 2.677603101574e-1 1.191680528194e-1 7.202907494287e-1 -1.278731746736e-1 -1.164056647042e-1 -1.222461519268e-1 2.045015495267e-1 -3.423594651904e-1 9.593665331866e-1 -1.636117830615e-2 -3.004461443947e-1 1.912505594043e-1 -1.482011691988e-1 -7.964388712975e-2 1.909131524007e-1 5.179624553477e-2 8.302148622995e-2 -9.017853532443e-2 5.883594040830e-2 3.102849137368e-2 3.209867517205e-1 -2.424997761400e-1 1.272476351761e-1 6.769056242116e-1 -6.194977215279e-2 4.054417120528e-1 4.632210855332e-2 -1.010714895698e-1 2.340936226968e-1 1.008330925871e0 1.924948324040e-1 -1.995136956135e-1 -1.212559011389e0</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.092547896096e-2 -8.079189505202e-2 2.544151454245e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.685000213096e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.074277597109e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.685000213096e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017410651266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978490447228e-1 5.080309740444e-1 4.582748110934e-1 7.689935114417e-1 4.640702310628e-1 5.060739523020e-1 1.714553236236e-1 4.807676408595e-1 4.958336371791e-2 3.416900376799e-2 4.006164683413e-3 2.866516113038e-2 4.547146881603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017978028997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982194785697e-1 5.081432287933e-1 4.674025655480e-1 7.653822166895e-1 4.542049595871e-1 4.788824223513e-1 1.766681043626e-1 5.076846775518e-1 4.622420193782e-2 2.659954586618e-2 4.850812997721e-3 3.491945285014e-2 4.879636189225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987681149121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891955185558e-1 5.864474720249e-1 3.870533497110e-1 5.895105160089e-1 3.847380708875e-1 5.493048313854e-1 2.989241229102e-1 5.125029359035e-1 5.212879826187e-2 6.316360338407e-2 5.981748961144e-2 5.974254257222e-2 5.515189790425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037201486149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045035873449e-1 5.038673976466e-1 4.541735398488e-1 7.740303163837e-1 4.836306443574e-1 5.122918825152e-1 1.798506747342e-1 4.635995936495e-1 4.973614716994e-2 3.227387190995e-2 7.921442734050e-3 2.573026073766e-2 4.559212711726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001092860850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.094329704247e-1 5.060516641930e-1 4.546108395260e-1 7.610594755342e-1 4.657805463837e-1 5.017094906753e-1 1.672416296267e-1 4.774046471477e-1 4.718821135504e-2 3.258394479496e-2 4.640258771516e-3 2.706721409580e-2 4.632196832115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997220701541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.822497159497e-1 5.946551533901e-1 3.785710190176e-1 5.865266089826e-1 3.925821814290e-1 5.281449644549e-1 2.911314711168e-1 5.520072340748e-1 5.822943017066e-2 5.945999634466e-2 6.252181433852e-2 6.301319383444e-2 4.812791843675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963502846921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.721781339667e-1 6.005871108209e-1 3.868096304129e-1 5.568123651548e-1 3.729180910156e-1 5.354071078437e-1 2.865082982807e-1 5.763517556804e-1 5.349135469121e-2 5.013234298953e-2 6.203999737634e-2 6.125980373903e-2 4.900685494902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020105111450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902458213407e-1 5.103439851446e-1 4.522500786249e-1 7.755599466922e-1 4.602334242869e-1 5.024880420456e-1 1.812500425309e-1 4.852670698296e-1 4.791464188967e-2 3.204978829612e-2 5.531578809149e-3 2.943644057675e-2 4.753425138257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989812812595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803089017312e-1 5.177173724967e-1 4.543526290941e-1 7.608236924412e-1 4.347815256876e-1 4.957054425230e-1 1.729721664389e-1 5.101905657695e-1 4.721610410349e-2 3.187225628094e-2 2.410089560115e-3 3.474302509662e-2 4.671904137201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001387100470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.574239069742e-1 5.279351232197e-1 4.329288574340e-1 7.318103173549e-1 4.420909422904e-1 5.239492620753e-1 1.974700939606e-1 5.159099663560e-1 4.852898110798e-2 3.539640357905e-2 2.962947300490e-3 3.584219261593e-2 4.913810620116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997625144630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825494529495e-1 5.196974727568e-1 4.315620431808e-1 7.254143717360e-1 4.735614652152e-1 5.251823291311e-1 1.879484828881e-1 4.835036906303e-1 4.800210952918e-2 3.712647358652e-2 5.917135520256e-3 2.890427320876e-2 4.825584429779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974679348670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049677356099e-1 5.810052578381e-1 3.954893609543e-1 5.859935161705e-1 3.969706644872e-1 5.418980439730e-1 2.810222452606e-1 5.150885240986e-1 4.874078864580e-2 5.841986570573e-2 6.378844367870e-2 4.981237585599e-2 5.148252639123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009560319369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122057722818e-1 5.133227000974e-1 4.567579088806e-1 7.415197200714e-1 4.748454842382e-1 4.994708112352e-1 1.610927089334e-1 4.896782575438e-1 4.596907198412e-2 3.228898721422e-2 6.235227595834e-3 2.827975757967e-2 4.789391171310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021567702616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963737876279e-1 5.082430736107e-1 4.688610532088e-1 7.629830445225e-1 4.533731688985e-1 4.746218156401e-1 1.822300070583e-1 5.127087858809e-1 4.521717146598e-2 2.581676684348e-2 4.908770081399e-3 3.541885496080e-2 5.081140281619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976514545994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.812813032356e-1 5.929477184745e-1 3.846836849467e-1 5.791016001889e-1 3.741422878748e-1 5.519294982355e-1 3.008884782639e-1 5.229983896364e-1 5.240465081115e-2 6.177323713690e-2 5.689197631587e-2 6.151044703298e-2 5.596127384117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026248579724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999249296304e-1 5.035319642948e-1 4.322812740844e-1 7.535859891930e-1 4.672286072132e-1 5.151320799547e-1 1.975405876174e-1 4.907863138564e-1 4.804444412246e-2 3.475527952265e-2 6.965536486581e-3 2.725789950814e-2 4.921367423970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000523192638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022958781764e-1 5.179213160963e-1 4.515138219001e-1 7.344353863717e-1 4.824773991767e-1 5.016625876806e-1 1.672050804921e-1 4.823051562287e-1 4.464349600103e-2 3.299822047856e-2 8.286468900048e-3 2.711329375757e-2 4.766508737858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976302890718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.274298214509e-1 6.242523317216e-1 3.709456879429e-1 5.489307491445e-1 3.600878935716e-1 5.305595237786e-1 3.380239931997e-1 5.444080770809e-1 5.091910700131e-2 7.671767749022e-2 8.039851738526e-2 7.936972383402e-2 4.425978711664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964776287940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785329969996e-1 5.473826449127e-1 4.726131091844e-1 6.431124380736e-1 4.410847085319e-1 4.982969690112e-1 1.903871709011e-1 5.184649403375e-1 4.860881889301e-2 2.541919751420e-2 1.811763860910e-2 3.834514594420e-2 4.441050902773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003161290135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819753182012e-1 5.150370279782e-1 4.398608758573e-1 7.633121018377e-1 4.543462133033e-1 5.093800328788e-1 1.827492942018e-1 4.934048336272e-1 4.876667369875e-2 3.314836805182e-2 3.888423198402e-3 3.013409775901e-2 4.715802954191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990947378640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764084725951e-1 5.198428915440e-1 4.435642106753e-1 7.501770590200e-1 4.432510825096e-1 5.083186125562e-1 1.761877040701e-1 5.074655114735e-1 4.778585301944e-2 3.219002861540e-2 2.131779763374e-3 3.669584351860e-2 4.692832927898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006491939529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.658584845380e-1 5.215835078734e-1 4.320269974601e-1 7.479140124267e-1 4.457210058288e-1 5.117267403080e-1 1.966583401381e-1 5.167468062747e-1 4.637673837186e-2 3.294232590414e-2 2.728254404797e-3 3.559749514724e-2 5.061123085350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984611244945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819261517919e-1 5.206185376983e-1 4.397536977965e-1 7.374027562876e-1 4.543425501314e-1 5.100409821166e-1 1.753045084014e-1 4.991951942435e-1 4.647035328080e-2 3.604882332512e-2 2.589885261661e-3 3.348193217226e-2 4.743587243819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013334007163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013683740494e-1 5.059936953413e-1 4.360405431511e-1 7.682460800986e-1 4.747715203291e-1 5.124021998059e-1 1.757980248112e-1 4.782207257531e-1 4.750564105197e-2 3.258237581850e-2 5.558590659177e-3 2.729942600408e-2 4.754681028918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011609703709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141481432979e-1 5.011336306160e-1 4.577300369392e-1 7.621219552735e-1 4.749943501047e-1 4.944073380689e-1 1.731742133778e-1 4.751373083958e-1 4.708826029074e-2 3.400558168764e-2 5.213495483323e-3 2.600527839475e-2 4.645011177852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025708857099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958711603447e-1 5.075677046591e-1 4.623226508765e-1 7.824342468265e-1 4.581828928752e-1 4.803548071436e-1 1.738514252660e-1 5.034578486196e-1 4.657121163656e-2 2.726082435510e-2 4.603336410665e-3 3.430594444044e-2 4.892480364504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968468994014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935666721340e-1 5.885577897728e-1 3.872218649965e-1 5.770213721954e-1 4.076686070348e-1 5.514919211715e-1 2.821159673182e-1 5.066616285056e-1 5.052129591632e-2 5.863417317913e-2 5.903847538545e-2 5.440041686221e-2 5.156880954239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971001696881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.792244706129e-1 5.954274378359e-1 3.784209826612e-1 5.705927293318e-1 3.897133879690e-1 5.592430185856e-1 2.893967864301e-1 5.262669617059e-1 5.129375469815e-2 6.087956259869e-2 6.072960683227e-2 5.742683063375e-2 5.238616698580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994424882325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872594635179e-1 5.852238715084e-1 3.861235932836e-1 5.870557203698e-1 3.897769392499e-1 5.419688197903e-1 2.942658655588e-1 5.388738745204e-1 4.835507470473e-2 6.108858873043e-2 6.239446462816e-2 5.549970546537e-2 5.653890099684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003533829680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878821395020e-1 5.874571840322e-1 3.917584396907e-1 5.749036121631e-1 3.819142346010e-1 5.438714308527e-1 3.038350726948e-1 5.384355405174e-1 5.102613812275e-2 6.257775407847e-2 6.736027078394e-2 5.861975229876e-2 5.389226034233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036155225415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.073625901277e-1 5.074026552254e-1 4.872091752383e-1 7.654202827179e-1 4.759868979189e-1 4.613273266718e-1 1.723080382694e-1 4.990324905168e-1 4.612917275193e-2 2.488272910391e-2 8.759474630690e-3 3.101915046239e-2 4.931524177981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995964661140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854852610912e-1 5.145612067532e-1 4.538056311901e-1 7.577063774904e-1 4.473974231327e-1 4.887294389994e-1 1.782822561092e-1 5.028854122481e-1 4.638528992794e-2 3.304436241209e-2 2.161929113791e-3 3.707749640298e-2 4.844257626935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995572244660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748180944082e-1 5.197945459057e-1 4.449648844096e-1 7.527082054348e-1 4.349949041067e-1 5.056526686065e-1 1.795977898079e-1 5.155281181685e-1 4.713810330214e-2 3.450383485836e-2 2.201455401046e-3 3.566335889434e-2 4.800628135604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013768053640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856399561806e-1 5.140574421618e-1 4.503190798815e-1 7.411101322726e-1 4.672295913520e-1 5.107068117687e-1 1.937697642862e-1 4.858584097550e-1 4.907864770764e-2 3.462448511558e-2 6.168978141393e-3 2.856306015871e-2 4.664169485826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014129559027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892058374072e-1 5.127972589215e-1 4.483212906915e-1 7.600022089771e-1 4.667309336845e-1 5.119582367470e-1 1.828676468640e-1 4.790709237173e-1 5.009747330510e-2 3.389913135550e-2 5.957577191767e-3 2.760569198163e-2 4.561534818330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975816867208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924330188903e-1 5.865946096412e-1 3.756511068944e-1 5.807519313795e-1 3.918091455270e-1 5.538574876938e-1 2.897284650928e-1 5.253832515252e-1 5.017696919840e-2 6.003768726974e-2 6.467939528856e-2 5.222495188391e-2 5.248884692314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996634453782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776678076400e-1 5.176180520379e-1 4.505860242767e-1 7.544571296579e-1 4.440635745241e-1 5.094600035661e-1 1.823965598625e-1 4.946320402610e-1 4.943409000656e-2 3.745310087694e-2 2.384224270768e-3 3.192754406516e-2 4.455430273596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999876334452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753903112547e-1 5.183696647525e-1 4.431645348421e-1 7.620573085779e-1 4.464753031040e-1 5.026802936068e-1 1.796796002886e-1 5.079139216056e-1 4.689556700544e-2 3.312858508601e-2 2.366913749634e-3 3.426069691752e-2 4.749363366167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999840091995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.642537773736e-1 5.247179918842e-1 4.368119969265e-1 7.445588762423e-1 4.443104545082e-1 5.126263647643e-1 1.854832068543e-1 5.181149492691e-1 4.665803175459e-2 3.586258849041e-2 1.612094062011e-3 3.530886644201e-2 4.952089342303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996080908264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872909646663e-1 5.140349129634e-1 4.538501665265e-1 7.669857149328e-1 4.368526547475e-1 4.980855837224e-1 1.694660077980e-1 5.072638234011e-1 4.731121733436e-2 3.398681158342e-2 2.011960122853e-3 3.221600172726e-2 4.672508873859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992535118322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856410092890e-1 5.172038982499e-1 4.490112819265e-1 7.552777813405e-1 4.494313183349e-1 5.003732425660e-1 1.657868782524e-1 5.039214170573e-1 4.641292857990e-2 3.650350368050e-2 1.829486282309e-3 3.333576090173e-2 4.780661186088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995770476785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865989116420e-1 5.145322088119e-1 4.496088570417e-1 7.655615454866e-1 4.481047496503e-1 5.084391959806e-1 1.663655594192e-1 4.943630859748e-1 4.850012696801e-2 3.489627834214e-2 1.846834347305e-3 3.161671180495e-2 4.533641131595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993335960815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760615468970e-1 5.205143038944e-1 4.356087708219e-1 7.484006475509e-1 4.495293578504e-1 5.228564014636e-1 1.737579754609e-1 5.002387990345e-1 4.963201150345e-2 3.711808548391e-2 1.656861839371e-3 3.234764102272e-2 4.561355799185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993928725201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682200495283e-1 5.221858301626e-1 4.394230527174e-1 7.395332187060e-1 4.472058568506e-1 5.177027342887e-1 1.926899716844e-1 4.997333009085e-1 4.994069794095e-2 3.674651531135e-2 2.287631706654e-3 3.236394060485e-2 4.589592479054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009575726984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932633447734e-1 5.104994386889e-1 4.677082867834e-1 7.498720696555e-1 4.433091272660e-1 4.782754069444e-1 1.841701133810e-1 5.199624956918e-1 4.650882835828e-2 2.633412355219e-2 5.725482078761e-3 3.531959054225e-2 4.862741926824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001617139785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724196120230e-1 5.197903429529e-1 4.424032834139e-1 7.590694546881e-1 4.438668297032e-1 5.062008883518e-1 1.804305885141e-1 5.112947321897e-1 4.758120105295e-2 3.390068332438e-2 1.684690997678e-3 3.489698654832e-2 4.807784602538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991270782923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813084967877e-1 5.182064118588e-1 4.511331161290e-1 7.517749954888e-1 4.386696348718e-1 4.982066665689e-1 1.783720053323e-1 5.109090646060e-1 4.663121030943e-2 3.270136361303e-2 2.919135989585e-3 3.316313911194e-2 4.727554225580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013938919044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021975667699e-1 5.044516915977e-1 4.891336196587e-1 7.593248729044e-1 4.473775781292e-1 4.510791782896e-1 1.834820941923e-1 5.158860456996e-1 4.465250928494e-2 2.593440760363e-2 6.339411038372e-3 3.525436010207e-2 4.882558377320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991831860649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808354394006e-1 5.176145980843e-1 4.420357634041e-1 7.565232292915e-1 4.458192817591e-1 5.085596767532e-1 1.737936114580e-1 5.022228500137e-1 4.766569711088e-2 3.541928352236e-2 2.988696025155e-3 3.187189867607e-2 4.648183515023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989447663932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812213558025e-1 5.187899868286e-1 4.439024785353e-1 7.531448801183e-1 4.428262238958e-1 5.068319501283e-1 1.741169163789e-1 5.057744571752e-1 4.797702012991e-2 3.278715885255e-2 2.305101301139e-3 3.260082417746e-2 4.716931060773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000624249791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.635821458113e-1 5.254394376320e-1 4.508878032099e-1 7.412457674835e-1 4.343165307597e-1 5.069036031315e-1 1.876930940775e-1 5.204232562481e-1 4.795643182751e-2 3.313678763705e-2 2.417860831484e-3 3.847675385371e-2 4.814477728762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022478600073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960234566161e-1 5.051340902381e-1 4.682662913591e-1 7.727250016762e-1 4.380349894899e-1 4.738917263134e-1 1.816630614280e-1 5.232485495416e-1 4.561291787468e-2 2.665851889048e-2 5.714056959010e-3 3.642151649917e-2 4.908442318752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994393462908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740974780652e-1 5.204198799792e-1 4.392386208494e-1 7.530673618883e-1 4.440596873161e-1 5.139797632508e-1 1.784298850653e-1 5.080115121354e-1 4.731572920501e-2 3.475099380630e-2 1.786649156874e-3 3.181706560418e-2 4.741883658605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992893790856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755808518187e-1 5.194751770477e-1 4.368723352577e-1 7.560640226770e-1 4.412242734179e-1 5.127145492516e-1 1.792441772881e-1 5.095781326731e-1 4.766145637781e-2 3.274875257518e-2 2.238286999779e-3 3.227371964424e-2 4.721805582744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000181348048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704482214666e-1 5.221543852895e-1 4.457620573451e-1 7.417295813831e-1 4.389431168366e-1 5.120850772873e-1 1.830399819929e-1 5.149759225939e-1 4.831883544011e-2 3.474214227994e-2 2.237523672254e-3 3.812237794429e-2 4.762212451682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021436597474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967025877599e-1 5.067979762563e-1 4.644192065631e-1 7.662474114205e-1 4.491312351392e-1 4.798461358723e-1 1.824725719734e-1 5.136868787155e-1 4.595171488563e-2 2.731580834637e-2 5.621608358612e-3 3.486238219064e-2 4.838107999301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994037546088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803727094570e-1 5.183178762607e-1 4.526787934056e-1 7.523406609769e-1 4.428647424918e-1 5.030466750636e-1 1.742677193579e-1 5.056338791502e-1 4.771715299685e-2 3.475992408725e-2 2.602536579938e-3 3.261251073029e-2 4.682236552979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993116030123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766956161015e-1 5.192221512717e-1 4.400419215762e-1 7.566978988531e-1 4.410874055924e-1 5.046653591333e-1 1.756966294810e-1 5.161324347903e-1 4.633856696408e-2 3.230076311017e-2 1.847577324426e-3 3.386513665950e-2 4.852456926539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991398666555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789560639608e-1 5.189544202578e-1 4.494043066465e-1 7.531116450970e-1 4.382958363598e-1 4.986342785087e-1 1.764825451741e-1 5.132751324533e-1 4.688983654606e-2 3.308433431710e-2 2.733821958037e-3 3.420050186912e-2 4.737594340658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994974185525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736920813220e-1 5.198631086884e-1 4.480438076710e-1 7.462792735906e-1 4.422324128611e-1 5.078456464590e-1 1.860080548282e-1 5.035440506390e-1 4.910091772433e-2 3.660521352842e-2 2.624657620007e-3 3.329501134355e-2 4.583994924933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012641017846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774504997183e-1 5.163407107224e-1 4.564875535319e-1 7.598498583511e-1 4.363878189571e-1 4.876022836375e-1 1.886858135710e-1 5.254961280306e-1 4.700040009230e-2 2.766802032818e-2 5.196929397044e-3 3.533554104760e-2 4.913946046122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996874728144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733407598938e-1 5.206798953344e-1 4.458572189548e-1 7.488615630223e-1 4.445501007977e-1 5.082308367777e-1 1.808552689675e-1 5.082744695266e-1 4.808272801533e-2 3.393128869453e-2 2.413208211850e-3 3.500979870760e-2 4.678759124019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994735460647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864440570198e-1 5.151220869711e-1 4.506898748165e-1 7.682974745410e-1 4.477253190534e-1 5.036790400329e-1 1.659843540820e-1 4.959026225677e-1 4.814596916580e-2 3.349300037253e-2 1.853546827051e-3 3.158465062695e-2 4.581346457055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002804589438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809539943955e-1 5.173106316706e-1 4.484900031503e-1 7.641016763527e-1 4.470564995260e-1 4.988655746138e-1 1.746022018116e-1 5.046020579973e-1 4.668901747820e-2 3.668232701797e-2 1.985194588457e-3 3.333648800741e-2 4.812892282818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000150465408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853398157021e-1 5.147635311196e-1 4.525576551944e-1 7.584760737999e-1 4.475807951427e-1 4.930455961158e-1 1.720596216138e-1 5.097300605992e-1 4.631822534499e-2 3.298894714471e-2 2.396905632718e-3 3.676135374236e-2 4.813188425611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993775520516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722163663203e-1 5.215125503234e-1 4.442079045810e-1 7.486613780050e-1 4.331726767464e-1 5.101703247316e-1 1.818613935565e-1 5.137077896359e-1 4.826738842441e-2 3.414443441029e-2 2.117079739435e-3 3.645493016559e-2 4.728130387594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008831489532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994434439714e-1 5.072363447464e-1 4.362429918584e-1 7.512016807087e-1 4.730247714343e-1 5.155946668410e-1 1.858512615293e-1 4.785090023255e-1 4.806935649643e-2 3.407619118985e-2 5.684492585942e-3 2.694060367831e-2 4.695668216613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981516089450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901287308548e-1 5.861072619983e-1 3.936456879846e-1 5.750462909534e-1 3.986949276090e-1 5.451315517842e-1 2.957330349895e-1 5.179715131728e-1 5.022382809621e-2 5.896969265626e-2 6.311139929967e-2 5.420734378201e-2 5.254482626911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015367150662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889057088519e-1 5.132973021673e-1 4.731582157252e-1 7.629405499851e-1 4.438920475747e-1 4.718780953005e-1 1.777223517445e-1 5.184632288658e-1 4.579320392358e-2 2.592431199646e-2 4.713137633918e-3 3.932817939906e-2 4.935081749362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015808011114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961099190077e-1 5.084401540538e-1 4.738311096480e-1 7.635873703403e-1 4.361097844618e-1 4.708924684666e-1 1.788729682087e-1 5.236204830040e-1 4.641452380963e-2 2.567303754792e-2 4.584257570811e-3 3.850774293826e-2 4.916419205634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977290257280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950699343304e-1 5.854205601520e-1 3.894198964662e-1 5.856270611165e-1 3.893982539262e-1 5.416100172080e-1 2.888491863191e-1 5.224474229232e-1 4.984787035493e-2 5.987725020612e-2 6.235020426586e-2 5.369340057581e-2 5.367919943574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015077393913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857015250861e-1 5.122646986032e-1 4.371224773606e-1 7.501418825402e-1 4.714267040429e-1 5.169155307007e-1 1.946936032072e-1 4.847988419071e-1 4.770500157982e-2 3.369066520198e-2 5.205948268031e-3 2.791117893090e-2 4.749933648402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008503173544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068648107125e-1 5.029789433652e-1 4.575331961224e-1 7.715631377148e-1 4.503299091250e-1 4.998281542566e-1 1.706804566020e-1 4.886337978147e-1 4.875422664410e-2 3.201051875075e-2 4.985629798679e-3 2.843483399792e-2 4.590555863955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996272081510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728487066089e-1 5.213091915129e-1 4.286109597801e-1 7.513857707764e-1 4.561222305261e-1 5.160708988533e-1 1.791152894208e-1 5.052056439777e-1 4.670559576514e-2 3.494140693877e-2 2.297574844541e-3 3.286256334683e-2 4.879624915819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999137438796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.673073193829e-1 5.227640466455e-1 4.306235660381e-1 7.504467763342e-1 4.539189124572e-1 5.163262437183e-1 1.833347435865e-1 5.082517558461e-1 4.642084835306e-2 3.478429645252e-2 2.554852176246e-3 3.326130224691e-2 4.914277555888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011401714421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980300651519e-1 5.084009241311e-1 4.601847507483e-1 7.626749794615e-1 4.455061489037e-1 5.061905331720e-1 1.759641121803e-1 4.920445526928e-1 4.931789187351e-2 3.370932304440e-2 4.615501870130e-3 2.855994548017e-2 4.620298571114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028383254998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085369589489e-1 5.095548440488e-1 4.708189156014e-1 7.629877749900e-1 5.005144592339e-1 4.993905001418e-1 1.674824840853e-1 4.487783479581e-1 4.975709095403e-2 3.095610900962e-2 9.800044246462e-3 2.462352970396e-2 4.518219607544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977397179667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879298798263e-1 5.908260523589e-1 3.823333789864e-1 5.747705692882e-1 4.004201194117e-1 5.285988150294e-1 2.823577088629e-1 5.535577771333e-1 5.410887500454e-2 5.160163557441e-2 6.109127744756e-2 6.106930948387e-2 4.873178126006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000794309101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883468548168e-1 5.882059604007e-1 3.906898332025e-1 5.746303767346e-1 4.018345982588e-1 5.172154912997e-1 3.020082980220e-1 5.475218608995e-1 5.702283043993e-2 5.907981342038e-2 6.175369106310e-2 6.399718452680e-2 4.848751601655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022373437953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.071757595235e-1 5.048764632138e-1 4.730907241148e-1 7.643675964598e-1 4.726639291836e-1 4.922259707551e-1 1.736720964609e-1 4.727920406851e-1 4.849057260806e-2 3.358399472934e-2 5.493484285535e-3 2.801640648806e-2 4.592439944508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961693985883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956520269221e-1 5.912784887866e-1 3.945617710418e-1 5.900275068244e-1 3.729865347622e-1 5.395290960800e-1 2.735302149732e-1 5.394262773035e-1 4.927827894011e-2 5.403093150289e-2 5.059869657869e-2 5.590407864586e-2 5.489008352141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964819469783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.741515868741e-1 6.030804810073e-1 3.778584615220e-1 5.445633002389e-1 3.970453469532e-1 5.585581869475e-1 2.983124371108e-1 5.256676512575e-1 4.824059713798e-2 6.242711581513e-2 6.848548741964e-2 5.421055904026e-2 5.221825845833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020297737085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928539774734e-1 5.098516956360e-1 4.621208883733e-1 7.626943250216e-1 4.504017089908e-1 4.839654207136e-1 1.815556920189e-1 5.126351431639e-1 4.649638017623e-2 2.646263158184e-2 5.709158439839e-3 3.596607867331e-2 4.958463682190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995007517944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.685434229243e-1 5.224880752439e-1 4.465482194165e-1 7.415318282104e-1 4.422342391716e-1 5.063370181849e-1 1.895940459452e-1 5.101639438059e-1 4.796173265694e-2 3.232303079545e-2 3.387520316884e-3 3.666053244744e-2 4.723390882428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959574770096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847124035934e-1 5.962446032423e-1 3.809376444425e-1 5.569790793274e-1 4.082555531510e-1 5.532998529198e-1 2.841602412725e-1 5.201598672491e-1 4.806362897159e-2 5.891707127899e-2 6.405374382920e-2 5.197314719903e-2 5.181793361946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981373771615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.708813590424e-1 5.998721243997e-1 3.773056876712e-1 5.814355870291e-1 3.682578830371e-1 5.566180227135e-1 2.937089324019e-1 5.494405618830e-1 5.122068839826e-2 6.040218053152e-2 5.830140085331e-2 5.820671657706e-2 5.572262707719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017358409796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005571927169e-1 5.055515471432e-1 4.783401116718e-1 7.565597128366e-1 4.481728060929e-1 4.662598984287e-1 1.866305728266e-1 5.139319927664e-1 4.606809626611e-2 2.608807612551e-2 7.005348137180e-3 3.462125094954e-2 4.757180383495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991556684686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876092340095e-1 5.153216852754e-1 4.501156549167e-1 7.554666025520e-1 4.447799655782e-1 4.975348794502e-1 1.726109141550e-1 5.058145685627e-1 4.683978582982e-2 3.212238259056e-2 3.222554817979e-3 3.307178325224e-2 4.704667369607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962572329927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.738151763189e-1 5.998634202162e-1 3.764334229253e-1 5.697335345692e-1 3.820566414750e-1 5.601450407673e-1 2.926205511292e-1 5.302467409722e-1 4.948022972213e-2 5.922161928028e-2 6.153317414860e-2 5.351482586667e-2 5.390795253558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033639313986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862646971110e-1 5.143555741645e-1 4.358551211711e-1 7.652408327833e-1 5.001752721762e-1 5.241926631250e-1 1.839628655291e-1 4.599489158028e-1 4.969069950312e-2 3.282180233183e-2 9.454428334338e-3 2.496195644843e-2 4.671448550562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996137442630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.675491101998e-1 5.229548033413e-1 4.484538317984e-1 7.319509116427e-1 4.399705736125e-1 5.167006294445e-1 1.960194135286e-1 5.034799452106e-1 5.023184307105e-2 3.722450127519e-2 3.071612222494e-3 3.286145011682e-2 4.566881716646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987401970548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737922974701e-1 5.208750883364e-1 4.456771206551e-1 7.526410310053e-1 4.363356422496e-1 5.053880198300e-1 1.787897574452e-1 5.097229598538e-1 4.756426418473e-2 3.369259873441e-2 2.758682378923e-3 3.343966114245e-2 4.672484726224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033938980825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054214799807e-1 5.043188066742e-1 4.587833740663e-1 7.640848397860e-1 4.761913114880e-1 5.070219975636e-1 1.838812313913e-1 4.724979940682e-1 4.925276103945e-2 3.063350722540e-2 9.184097529600e-3 2.642234762118e-2 4.624523239091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979816881213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.717010288433e-1 5.968023200376e-1 3.774443215781e-1 5.756031269323e-1 3.779194237953e-1 5.597636560927e-1 3.052271886567e-1 5.232206047591e-1 5.233403945147e-2 6.306436859877e-2 6.289937768650e-2 5.930120725899e-2 5.453621752169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019560718443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003972423286e-1 5.067878464339e-1 4.681299622842e-1 7.598225415808e-1 4.478215642360e-1 4.811463687948e-1 1.827556297730e-1 5.104806220261e-1 4.622962133357e-2 2.657630180464e-2 5.988756540323e-3 3.531853232113e-2 4.810572898613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017155035825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962617831955e-1 5.067001994667e-1 4.604563658340e-1 7.586688170877e-1 4.446965325889e-1 5.004248253466e-1 1.892481157553e-1 4.979704998050e-1 4.862015865886e-2 3.200324013246e-2 5.297494857986e-3 3.029748008721e-2 4.650952300929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010771754022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918045486446e-1 5.095331846089e-1 4.583064908090e-1 7.664697295120e-1 4.496734745398e-1 4.986016337960e-1 1.825268347527e-1 4.913978284278e-1 4.812216762436e-2 3.224714130599e-2 5.672544737047e-3 2.998982031624e-2 4.642635494763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977918235129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909016754331e-1 5.892567211670e-1 3.932267760455e-1 5.800824399289e-1 3.832540777759e-1 5.031542967763e-1 2.864036732401e-1 5.701883032907e-1 5.263707346891e-2 4.903546433899e-2 6.534162756514e-2 6.424019604771e-2 5.019591005057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991379864615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883006667915e-1 5.882451032454e-1 3.785983475795e-1 5.941213656604e-1 3.926401341944e-1 5.075394291192e-1 2.935497190838e-1 5.607209384537e-1 5.698678952619e-2 5.656520794960e-2 6.067933231222e-2 6.292846411686e-2 5.050436658255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007526190113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971301046757e-1 5.089614917359e-1 4.581446701808e-1 7.614090067032e-1 4.551871926503e-1 5.002237170077e-1 1.774364707559e-1 4.866857867115e-1 4.848936467456e-2 3.342640637492e-2 4.941503456015e-3 2.921247376239e-2 4.627800142430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015193667905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847494995799e-1 5.137442261684e-1 4.708438653380e-1 7.489814273052e-1 4.392016786757e-1 4.761962594461e-1 1.900715214185e-1 5.276254212752e-1 4.632317059377e-2 2.608295596061e-2 5.202038125397e-3 3.695560836632e-2 4.921599565234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000952712996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.679169701819e-1 5.232439977360e-1 4.353790900843e-1 7.481783411898e-1 4.494390860444e-1 5.105856509423e-1 1.863761280262e-1 5.108806035443e-1 4.685919772309e-2 3.390155749323e-2 2.316010644132e-3 3.674072923744e-2 4.913535014842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992411452356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810274817045e-1 5.176744954326e-1 4.444674354842e-1 7.527654325646e-1 4.492882860491e-1 5.009959945635e-1 1.769960848855e-1 5.040130784139e-1 4.619913333451e-2 3.336947784924e-2 2.900790131284e-3 3.443793445561e-2 4.827582748730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014500710702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117926294361e-1 4.994599592431e-1 4.688923390723e-1 7.792162724082e-1 4.612764339644e-1 4.703101488673e-1 1.677052949647e-1 4.960818052497e-1 4.603283336679e-2 2.780095851423e-2 4.484136848285e-3 3.375472563645e-2 4.769317313080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992828170554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.696203970409e-1 5.239030956489e-1 4.407419100104e-1 7.437074153571e-1 4.442997665705e-1 5.158134743295e-1 1.823164144679e-1 5.057883906383e-1 4.878788307369e-2 3.484175209222e-2 2.354253181616e-3 3.361747942550e-2 4.703593871734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992636657705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807794891208e-1 5.179371875138e-1 4.487565870843e-1 7.569207764599e-1 4.396666269565e-1 4.992639969836e-1 1.746769354994e-1 5.108736609671e-1 4.741623421446e-2 3.297644591920e-2 2.422137203397e-3 3.352270418223e-2 4.742387560068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998732915196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944834929516e-1 5.112961877966e-1 4.541438530602e-1 7.739273644734e-1 4.528270302325e-1 4.946594341872e-1 1.616802469865e-1 4.944365218617e-1 4.666391873605e-2 3.246588093355e-2 2.090024050515e-3 3.337899111683e-2 4.667996880975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995363791216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786823690179e-1 5.186148544529e-1 4.416237530107e-1 7.576940645101e-1 4.443070374820e-1 5.088113029992e-1 1.729142171197e-1 5.089180021419e-1 4.674422126908e-2 3.300018482258e-2 1.737668150201e-3 3.427549283707e-2 4.804062340293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021161945743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853223486225e-1 5.131625874785e-1 4.582526528995e-1 7.544065358882e-1 4.329414182463e-1 5.097775032376e-1 1.873898577055e-1 5.096465980204e-1 4.970671658514e-2 3.614072577044e-2 5.353268771518e-3 3.180348623668e-2 4.725824628123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990440785394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.633284073694e-1 5.251128183439e-1 4.309157097639e-1 7.399946662387e-1 4.408296001590e-1 5.192796751725e-1 1.910601446781e-1 5.123546846270e-1 4.740217564064e-2 3.646736988402e-2 2.665509125583e-3 3.319688258555e-2 4.783314180577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021177889770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861468948506e-1 5.115509405773e-1 4.469528219822e-1 7.506411712801e-1 4.742819481430e-1 5.130082878361e-1 1.942525460332e-1 4.802528611519e-1 4.818247855962e-2 3.271418178693e-2 6.869626121140e-3 2.900227197830e-2 4.732185946929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978838819557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075163060427e-1 5.810520128609e-1 4.028815485519e-1 5.921305946605e-1 3.957654333489e-1 5.075302815598e-1 2.822797430663e-1 5.364692330032e-1 5.468419741085e-2 5.737781765119e-2 5.805564769067e-2 5.530670496952e-2 4.778929874041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018601334255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852216628765e-1 5.140612147457e-1 4.539616879792e-1 7.455680040561e-1 4.422901178656e-1 5.117537039438e-1 1.942626371770e-1 5.029223207402e-1 4.918883818621e-2 3.456236687273e-2 7.163526838575e-3 2.972474332738e-2 4.792050964624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.928992171625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.736600876402e-1 6.040492020793e-1 4.131852071053e-1 5.341549997415e-1 3.725673672433e-1 5.117586238547e-1 2.820668604420e-1 5.798457542980e-1 5.025719513390e-2 4.677842537104e-2 5.527302928887e-2 5.677643896886e-2 4.861898045809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.957707421502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995073178809e-1 5.918343719520e-1 3.997376874892e-1 5.850661857784e-1 3.985706728060e-1 5.136214482066e-1 2.702550428092e-1 5.319144484915e-1 5.396528479584e-2 5.767438003804e-2 5.649674132295e-2 5.171699291313e-2 4.734684701774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015648784529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904580152698e-1 5.097677646651e-1 4.473144541215e-1 7.533206273879e-1 4.757996312403e-1 5.119318182903e-1 1.896605784451e-1 4.742029127513e-1 4.832447821002e-2 3.354089377664e-2 7.051032874898e-3 2.801854795813e-2 4.625802953755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992363609767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767539184648e-1 5.195822900976e-1 4.398150300018e-1 7.562324428900e-1 4.397970510497e-1 5.112833863263e-1 1.755978410315e-1 5.114963153017e-1 4.741058620465e-2 3.241941171975e-2 1.907911111021e-3 3.265512254541e-2 4.741230302325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988628796174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733970323660e-1 5.213493662395e-1 4.327636335888e-1 7.475472098738e-1 4.446741497366e-1 5.126825642650e-1 1.830060836416e-1 5.087914681800e-1 4.635395527225e-2 3.334929206787e-2 2.720021373341e-3 3.377098200675e-2 4.822303756223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995983914161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719478967464e-1 5.231994965743e-1 4.414137517284e-1 7.448671826047e-1 4.497525082515e-1 5.080915256521e-1 1.830800761242e-1 5.081317871514e-1 4.639918896079e-2 3.340023797505e-2 2.605991960106e-3 3.418386833177e-2 4.891040210054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991178434187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834867798703e-1 5.167450280524e-1 4.505633100098e-1 7.576640914122e-1 4.391406284440e-1 5.012292913028e-1 1.727222203848e-1 5.066668852641e-1 4.771618849471e-2 3.235839414992e-2 2.682696834529e-3 3.354479827662e-2 4.665812169099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993753694046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789073444978e-1 5.182169944556e-1 4.449721643639e-1 7.550126077463e-1 4.373023018675e-1 5.045159518036e-1 1.751475722322e-1 5.167746522088e-1 4.685264112450e-2 3.219771407917e-2 2.140355022552e-3 3.343859659089e-2 4.827479805308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995366517093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805815970820e-1 5.173970636681e-1 4.394189180086e-1 7.578428104595e-1 4.474520521012e-1 5.114557561880e-1 1.739382093925e-1 5.059824008971e-1 4.740537284220e-2 3.243043325795e-2 1.793421245989e-3 3.229486998335e-2 4.737361196676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992989243045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753360958246e-1 5.200106500109e-1 4.424282776198e-1 7.503126673616e-1 4.406375103892e-1 5.072028616155e-1 1.806840477173e-1 5.112701133347e-1 4.770594015367e-2 3.285666577063e-2 2.472854119671e-3 3.424120418659e-2 4.783035494118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015006958272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922331230758e-1 5.112692364389e-1 4.729090681603e-1 7.454924372869e-1 4.477520311840e-1 4.744627813639e-1 1.920679307919e-1 5.153805077924e-1 4.585869492096e-2 2.509203787558e-2 6.542433704220e-3 3.714839247010e-2 4.879828320729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992162193572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712610073085e-1 5.220854559626e-1 4.363368608592e-1 7.432195943069e-1 4.399430605121e-1 5.144500647898e-1 1.874084859622e-1 5.107712925941e-1 4.848803674042e-2 3.453855513609e-2 2.934839829513e-3 3.418561202808e-2 4.653932754243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994088542728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742710725666e-1 5.205738499021e-1 4.464315535294e-1 7.526660806729e-1 4.380936107297e-1 5.048639222619e-1 1.814293637663e-1 5.106915854067e-1 4.756198436969e-2 3.382577098772e-2 2.377364115832e-3 3.406428135210e-2 4.723810306711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024240766412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820043666889e-1 5.155119029616e-1 4.454910127149e-1 7.534955940096e-1 4.782567409093e-1 5.088554165029e-1 1.913744371161e-1 4.828148783101e-1 4.816052577631e-2 3.447460254351e-2 6.695955744053e-3 2.953883063431e-2 4.756650250009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976940194868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.062746174353e-1 5.793734155683e-1 3.896695348444e-1 5.977038408950e-1 4.075902125163e-1 5.310422599941e-1 2.863099120794e-1 4.998914109375e-1 5.039503008006e-2 6.151630406459e-2 5.513663741836e-2 5.590651148066e-2 5.613050755394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990901172296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821995094440e-1 5.166288050415e-1 4.408821689040e-1 7.545183055860e-1 4.439546528909e-1 5.072470968348e-1 1.786716079102e-1 5.011514169809e-1 4.783584542886e-2 3.469913130893e-2 2.390304705058e-3 3.389344514186e-2 4.682888211920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017589341015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811259574863e-1 5.192613847857e-1 4.827891451276e-1 7.655801509256e-1 4.453692413877e-1 4.684023172605e-1 1.778529384271e-1 5.133845412033e-1 4.663628277324e-2 2.638859365654e-2 6.731622953397e-3 3.515688333854e-2 4.891028168942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.960874115460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.095895410720e-1 5.812146317233e-1 4.026979134071e-1 5.756123695400e-1 3.989426858640e-1 5.465462926556e-1 2.783382277889e-1 4.980384679189e-1 5.244819916609e-2 5.447195120504e-2 6.114452059364e-2 5.357936247127e-2 4.824995205376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033176200251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043187926936e-1 5.049536844395e-1 4.624572347277e-1 7.732620479182e-1 4.796333294421e-1 4.804043169269e-1 1.762964332372e-1 4.889634568671e-1 4.692937946608e-2 2.797928369586e-2 8.730939140066e-3 3.035952966200e-2 4.888777203521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015317327701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.161471915320e-1 5.003601361693e-1 4.489191719186e-1 7.779126708287e-1 4.816639016135e-1 4.943930669290e-1 1.619873243351e-1 4.757975601180e-1 4.638252176876e-2 3.435614452076e-2 4.270231104539e-3 2.598907025753e-2 4.713833660481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008072124825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859413421697e-1 5.136635749686e-1 4.441689446730e-1 7.651540774562e-1 4.505952565250e-1 5.074409009547e-1 1.721364145025e-1 5.012830238266e-1 4.770600638099e-2 3.562677553458e-2 1.946567933305e-3 3.495731123518e-2 4.745192866509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999266262213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751749706170e-1 5.191572226912e-1 4.469801874843e-1 7.491646323928e-1 4.458908042171e-1 5.054567745747e-1 1.838363495042e-1 5.042185602057e-1 4.806311288121e-2 3.550718526528e-2 2.246853736534e-3 3.623930638337e-2 4.733030225941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991015369015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792976305496e-1 5.189333290616e-1 4.413615407179e-1 7.490617257722e-1 4.447695462449e-1 5.079082900999e-1 1.816004207018e-1 5.024397705845e-1 4.853074771564e-2 3.316216327961e-2 3.033976881381e-3 3.443696235443e-2 4.647926505147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966819448212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017657326371e-1 5.758514380064e-1 3.876018472312e-1 5.978768984992e-1 4.081006684094e-1 5.375804285159e-1 2.804286705146e-1 5.146904489566e-1 4.835100928754e-2 5.898667688598e-2 5.237104533098e-2 4.876967696751e-2 5.444490696922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035870650906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872701889080e-1 5.843623730329e-1 3.801921329376e-1 5.816936658845e-1 3.855103936829e-1 5.614348020379e-1 3.221977912300e-1 5.154948737862e-1 5.666820955778e-2 6.976605174509e-2 7.512207038976e-2 6.351206117616e-2 5.264603653678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028848387297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775296401602e-1 5.218675852549e-1 5.051548219169e-1 7.583646055328e-1 4.498680076996e-1 4.555213520685e-1 1.830798142201e-1 5.172370787661e-1 4.637378590978e-2 2.205945905779e-2 6.719848527951e-3 3.644836345343e-2 4.862402472934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991908227756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785190581293e-1 5.187072074031e-1 4.390540840310e-1 7.483744579135e-1 4.427849668633e-1 5.099581254324e-1 1.819873360125e-1 5.069572657348e-1 4.819044403416e-2 3.401348632116e-2 2.956028574682e-3 3.344987294321e-2 4.695589436333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995704064798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731596227131e-1 5.207492886105e-1 4.378327009942e-1 7.565198419778e-1 4.391212740637e-1 5.104385943227e-1 1.800906476734e-1 5.138551383182e-1 4.708938055923e-2 3.274312007088e-2 1.751026424674e-3 3.431585184778e-2 4.803757722200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016467279750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853956561217e-1 5.134460891457e-1 4.445977457277e-1 7.505916410040e-1 4.685981598219e-1 5.150131301219e-1 1.899332662812e-1 4.852158736983e-1 4.827348561779e-2 3.406212176600e-2 5.639537959079e-3 2.892320199460e-2 4.677737049024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994265809846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774895331415e-1 5.193899478755e-1 4.462624697304e-1 7.504891953764e-1 4.388694835500e-1 5.123370572767e-1 1.791554579282e-1 5.049248097038e-1 4.926667802129e-2 3.392947116019e-2 2.732148952702e-3 3.342599279568e-2 4.599356433324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990173036777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827377450332e-1 5.179735768196e-1 4.396094350349e-1 7.498553266079e-1 4.486142235394e-1 5.048717868852e-1 1.757502302318e-1 5.070113234744e-1 4.580711371383e-2 3.288415715522e-2 2.677879631094e-3 3.337571578978e-2 4.900452286018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971633799319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.683387231754e-1 5.980304789063e-1 4.025351485886e-1 5.601319292956e-1 3.744487629199e-1 5.090439570183e-1 3.003650232713e-1 5.757449310317e-1 5.348837676808e-2 5.258493654267e-2 6.420254560464e-2 6.317955660989e-2 4.953942958682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021306034573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746754544669e-1 5.188887397858e-1 4.490244480043e-1 7.338951883238e-1 4.475649441279e-1 5.233676574095e-1 2.007977892961e-1 5.055168756822e-1 4.903955746299e-2 3.392957977240e-2 6.498106712860e-3 2.989680883437e-2 4.821088469432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993619173023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770187462985e-1 5.189885918438e-1 4.452678798601e-1 7.603831891371e-1 4.392298587192e-1 5.110472753435e-1 1.741742823804e-1 5.039430862769e-1 4.834221344776e-2 3.525888165244e-2 1.667850127152e-3 3.183094011196e-2 4.646637782457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002002183038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853493051823e-1 5.140277801129e-1 4.486202165210e-1 7.680556108279e-1 4.417393262430e-1 5.049751256011e-1 1.709245334436e-1 5.039738247251e-1 4.799691773806e-2 3.550141254441e-2 1.677529737701e-3 3.253238324893e-2 4.662821711223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993185271865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839809341898e-1 5.165076106127e-1 4.527874057927e-1 7.616214886726e-1 4.559165175767e-1 4.968772619047e-1 1.705782083560e-1 4.914477677062e-1 4.669952505466e-2 3.477061114890e-2 2.857841138106e-3 3.243143937805e-2 4.670866033421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020040087300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844260319143e-1 5.117186087639e-1 4.652190138184e-1 7.567911216172e-1 4.400019922588e-1 5.071538798627e-1 1.890515739761e-1 5.000756463184e-1 4.955844337910e-2 3.433956783540e-2 6.070122382600e-3 2.982958695988e-2 4.580449821307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001917148212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757409177567e-1 5.190947814549e-1 4.475965638372e-1 7.524988981772e-1 4.367571401347e-1 5.142559237927e-1 1.775972075815e-1 5.096093632295e-1 4.990412503106e-2 3.766357538532e-2 1.690245772911e-3 3.387277657691e-2 4.563562948145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001128295006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798534765561e-1 5.170306227759e-1 4.466621759154e-1 7.694112196813e-1 4.475566702049e-1 5.018620764727e-1 1.714978333124e-1 5.047594626092e-1 4.722904687211e-2 3.395925250455e-2 1.717862694074e-3 3.209813512338e-2 4.749046028351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012944639821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990043833289e-1 5.086286804174e-1 4.515508445835e-1 7.472036443866e-1 4.738439016535e-1 5.008408789900e-1 1.870836249051e-1 4.837979572806e-1 4.649613826942e-2 3.243313547892e-2 7.084590671608e-3 2.772535675672e-2 4.725150309839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998337624638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892966659877e-1 5.134972617418e-1 4.525548469418e-1 7.667707172683e-1 4.428522537982e-1 4.985382678547e-1 1.678532435372e-1 5.048671097307e-1 4.684642283357e-2 3.170874279650e-2 1.879220780526e-3 3.357737181130e-2 4.809549955549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991902009080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782539587425e-1 5.204489665888e-1 4.452214407426e-1 7.438075391971e-1 4.410948687823e-1 5.079559274609e-1 1.731127516860e-1 5.162482173642e-1 4.736021922032e-2 3.315451611441e-2 1.791590515086e-3 3.501250358618e-2 4.843950908007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996821535895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883029426821e-1 5.128158017458e-1 4.462741409068e-1 7.692250652454e-1 4.442654014521e-1 4.995995668907e-1 1.716170800449e-1 5.031232971716e-1 4.687095479410e-2 3.225134407800e-2 2.481898156153e-3 3.324712631973e-2 4.674691640726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983059409130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.793034799490e-1 5.950631093608e-1 3.910301381360e-1 5.748238066475e-1 3.801118094623e-1 5.489597845791e-1 2.950544632296e-1 5.360183989410e-1 4.974798797726e-2 5.857898558069e-2 6.396221930459e-2 5.764169250054e-2 5.276353346146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983023911359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.556364422012e-1 6.013643157843e-1 3.663102737251e-1 5.679439629465e-1 3.838250447713e-1 5.747342852061e-1 3.097056394293e-1 5.337010644246e-1 5.198304524091e-2 6.600919962453e-2 6.150931392309e-2 5.572819652833e-2 5.457312755356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017038935022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878830007974e-1 5.104335187508e-1 4.465260829883e-1 7.597015734306e-1 4.450615405863e-1 5.020887480108e-1 1.862377154315e-1 5.163359591195e-1 4.787959814815e-2 2.806135746035e-2 4.777005257086e-3 3.422303104918e-2 4.782980399192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990906610620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782038671649e-1 5.186754974376e-1 4.505082014952e-1 7.529332798876e-1 4.376892880272e-1 5.016906163232e-1 1.777360940059e-1 5.086518490268e-1 4.846540775331e-2 3.196806184259e-2 2.807134764586e-3 3.446482652867e-2 4.711248636213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015825551279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067952553210e-1 5.042193201959e-1 4.548762532759e-1 7.661144696178e-1 4.570669570119e-1 4.845913614025e-1 1.718654752401e-1 5.056901931205e-1 4.641712652990e-2 2.837125225585e-2 3.556280023231e-3 3.699386142149e-2 4.926774586276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016566857571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063765841434e-1 5.045749412587e-1 4.434985528831e-1 7.808816025804e-1 4.670322377355e-1 5.049291685411e-1 1.663787485124e-1 4.831838254114e-1 4.797467683429e-2 3.190979109774e-2 4.234774530570e-3 2.834908935355e-2 4.724286468867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992154112922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818931810506e-1 5.185259105043e-1 4.515635752530e-1 7.480448996213e-1 4.397255516760e-1 5.008094998266e-1 1.754840550162e-1 5.109080462542e-1 4.764761809474e-2 3.350662694369e-2 2.549701001232e-3 3.422172760688e-2 4.727372007299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000527666939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776278400816e-1 5.183975168134e-1 4.409255548053e-1 7.598648393399e-1 4.490405229167e-1 5.101192577398e-1 1.772157648168e-1 5.046682642788e-1 4.862833071957e-2 3.243232465231e-2 2.517559742479e-3 3.167425909904e-2 4.741563193279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967277193387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.674109269705e-1 5.998994276339e-1 3.865411735445e-1 5.693276462366e-1 3.751300091182e-1 5.506805343887e-1 2.989598698614e-1 5.367102842601e-1 5.011495356065e-2 5.830303934918e-2 6.319419482381e-2 5.785460359116e-2 5.315053004869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019174337728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716529991344e-1 5.184272519999e-1 4.349417339874e-1 7.508252479688e-1 4.522029223134e-1 5.204276709866e-1 1.945186206264e-1 5.091674658890e-1 4.810467608133e-2 3.364427804015e-2 5.051882319916e-3 3.130916239560e-2 4.890042598547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988196287274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828195852504e-1 5.179931332039e-1 4.405654092275e-1 7.528281610305e-1 4.512740794786e-1 5.063185630626e-1 1.738681543419e-1 4.992579862928e-1 4.753114527497e-2 3.406964394280e-2 2.354378274059e-3 3.246787474423e-2 4.684817314998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993159558091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884128708393e-1 5.134265002967e-1 4.568912497366e-1 7.639384776557e-1 4.415711333392e-1 4.928049096271e-1 1.737122437623e-1 5.023426821970e-1 4.685124709559e-2 3.114662491821e-2 3.269872308585e-3 3.243623508659e-2 4.635551122823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010902306555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928594088351e-1 5.103355767113e-1 4.418549704663e-1 7.460964799455e-1 4.682532784860e-1 5.087229647648e-1 1.900175013497e-1 4.897717144600e-1 4.706173827271e-2 3.290266395666e-2 6.467662303515e-3 2.885106308748e-2 4.770728391632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971208109610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838542358600e-1 5.897634481905e-1 3.842472939496e-1 5.833787284433e-1 3.937399993956e-1 5.506796288825e-1 2.924692176037e-1 5.138152615107e-1 5.104135444731e-2 6.144489098430e-2 5.890486937490e-2 5.495978382890e-2 5.290939713903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015251823496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917150291445e-1 5.103030545077e-1 4.572831642649e-1 7.596211154828e-1 4.439332059918e-1 4.885729259671e-1 1.799420719671e-1 5.202079141287e-1 4.695285359493e-2 2.741128257823e-2 4.442614174944e-3 3.608797514254e-2 4.877861655095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999658719782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733806413264e-1 5.195605367790e-1 4.413443034390e-1 7.592265898939e-1 4.407283891513e-1 5.110541682814e-1 1.814069023540e-1 5.063154355181e-1 4.863619097329e-2 3.408951037174e-2 2.347213450317e-3 3.477973089070e-2 4.678910735306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993852499614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740692928411e-1 5.204443221990e-1 4.398513773702e-1 7.541318552602e-1 4.423057132931e-1 5.138828084984e-1 1.766101600872e-1 5.095023876232e-1 4.818917026900e-2 3.267914902672e-2 2.040484317354e-3 3.296330630901e-2 4.718247251977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998831899093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.694151892870e-1 5.216913213626e-1 4.406133306496e-1 7.491155451996e-1 4.392449267957e-1 5.128723086958e-1 1.861019734669e-1 5.139454535606e-1 4.780928873594e-2 3.358629252095e-2 2.477613864826e-3 3.402292070488e-2 4.793573424835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000222665393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716965820412e-1 5.209221594936e-1 4.494330448717e-1 7.472209013215e-1 4.360112754821e-1 5.055443980270e-1 1.838217965617e-1 5.173742228024e-1 4.765602125242e-2 3.352236180365e-2 2.739301549440e-3 3.655956749943e-2 4.772103268687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017385309739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.086494807280e-1 5.019158827993e-1 4.829749225954e-1 7.735978409118e-1 4.501407109316e-1 4.557417503805e-1 1.705781222237e-1 5.156957998946e-1 4.463214319920e-2 2.446105164508e-2 4.329138896599e-3 3.547976228676e-2 4.918870324611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993563947064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824738615126e-1 5.172399183205e-1 4.400637035633e-1 7.546736725630e-1 4.503064829290e-1 5.017512327210e-1 1.759740727976e-1 5.068115338430e-1 4.557806866715e-2 3.214535209504e-2 2.804281729942e-3 3.444121900599e-2 4.930054731644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992306564507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861087706634e-1 5.151938732948e-1 4.495932109592e-1 7.637334931056e-1 4.384685522372e-1 5.045732167186e-1 1.681352168952e-1 5.061421165526e-1 4.788325087333e-2 3.181729867456e-2 2.045080304492e-3 3.219218161381e-2 4.642030261428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000746477814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725048765111e-1 5.200488512936e-1 4.484962694824e-1 7.489482641558e-1 4.322216434977e-1 5.103091876785e-1 1.820026018098e-1 5.195189768639e-1 4.850025931515e-2 3.269503290298e-2 2.117501797226e-3 3.580945969501e-2 4.757355281038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996904146303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712260797113e-1 5.213207860520e-1 4.346767483362e-1 7.558964200528e-1 4.419108313094e-1 5.137775160375e-1 1.779702733327e-1 5.158448431298e-1 4.753762358287e-2 3.333080310266e-2 1.669481428023e-3 3.368241231648e-2 4.806032791108e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.020063313797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.257096773397e0 3.787485531194e-1 1.202963484821e0 1.132652067787e0 1.889920257190e0 1.249135099976e-1 6.557671134845e-2 -7.815904763827e-2 4.917841164835e-3 1.679298125792e-2 1.212780336881e-2 9.240414164820e-3 3.271963817094e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986132142082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205110756043e0 4.071777520626e-1 1.689416364974e0 1.117745385685e0 1.363695741029e0 -1.071933762754e-2 7.736043536503e-2 8.902701990567e-2 3.867912305987e-3 1.138535590235e-2 1.245021559105e-2 1.485173620736e-2 4.762804638617e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.008153903071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243036290002e0 3.862821784920e-1 1.710778969938e0 1.130287548676e0 1.367556173402e0 -2.225382693187e-2 6.456136594715e-2 8.131322976334e-2 3.827866809644e-3 1.086592897580e-2 1.284874814279e-2 1.449537008915e-2 4.554059766090e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.108095925673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.418984588401e0 2.903634503240e-1 1.315859681500e0 1.120685849161e0 1.943583429672e0 5.567383452297e-2 3.451768132836e-2 -1.110457127799e-1 4.054909139154e-3 1.464995089080e-2 1.063216945390e-2 7.726554873735e-3 2.409539185693e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.025261815858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.277351127813e0 3.666430202464e-1 1.721199514515e0 1.162503594464e0 1.345058825247e0 -2.705167731296e-2 5.368230223204e-2 7.926867405898e-2 4.143162083902e-3 1.019592382581e-2 1.353218063051e-2 1.405978628411e-2 4.675381769319e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.936572078144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.127849105499e0 4.464610574098e-1 1.624177551426e0 1.138077399324e0 1.303021698728e0 1.913458380921e-2 9.780920949580e-2 1.280956384408e-1 4.677568382527e-3 1.256654700316e-2 1.379787071343e-2 1.559018191282e-2 5.313665998077e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980166686093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212872850811e0 4.033976007067e-1 1.165422657770e0 1.128916180365e0 1.860343311265e0 1.435908019754e-1 8.100256657950e-2 -6.240729509187e-2 4.931044536665e-3 1.686244542794e-2 1.226476967654e-2 9.406893404221e-3 3.562858665955e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.027694250709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.279260296416e0 3.681646832716e-1 1.696149687843e0 1.109861578972e0 1.436291584457e0 -2.548366141232e-2 6.802135122264e-2 5.066633110063e-2 3.270693968024e-3 1.090778649759e-2 1.104556907086e-2 1.498513665968e-2 4.553212640735e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979249536917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208886830807e0 4.052746964592e-1 1.189318813409e0 1.099736016263e0 1.851389810116e0 1.543561546348e-1 8.135868653229e-2 -5.955247809249e-2 5.281525575887e-3 1.672736715733e-2 1.337353701054e-2 9.403827964150e-3 3.694749082035e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.035788356715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.301482589316e0 3.565810967965e-1 1.700557666006e0 1.105531127912e0 1.440096372520e0 -2.978819452599e-2 6.892842669212e-2 4.742859520390e-2 3.480383834794e-3 1.081159526784e-2 1.111703007807e-2 1.495082431769e-2 4.610843297290e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995533878975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232823769902e0 3.933185394935e-1 1.708263642916e0 1.109045384911e0 1.366501648246e0 -1.731268188480e-2 7.047467488431e-2 8.502111594500e-2 3.886404710272e-3 1.092489252595e-2 1.293585279419e-2 1.498044204674e-2 4.670192484124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984265110635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204919010060e0 4.065880668398e-1 1.699186727581e0 1.112805832689e0 1.354166310601e0 -1.258829430978e-2 7.773134137651e-2 9.419718409490e-2 3.856204367025e-3 1.135008666982e-2 1.258636872604e-2 1.491723159679e-2 4.549040343208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968871799977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190869834237e0 4.150162005926e-1 1.682324279781e0 1.111067954339e0 1.332474779587e0 -3.499949654804e-3 8.144154967639e-2 1.094497703040e-1 4.396120243258e-3 1.139304597781e-2 1.365255762606e-2 1.521732856820e-2 5.068328699172e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977571765118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210654423184e0 4.053870680820e-1 1.694530299239e0 1.112421220798e0 1.332668512480e0 -8.410017610143e-3 7.904560419057e-2 1.026919702795e-1 4.081735397594e-3 1.118762240452e-2 1.344465699576e-2 1.510006028440e-2 4.768609392918e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.028018834804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.284049454409e0 3.642430339337e-1 1.710406768862e0 1.143346832685e0 1.384353587425e0 -2.652618961352e-2 5.986110684988e-2 6.345056489621e-2 3.623394445991e-3 1.048323461915e-2 1.234793950354e-2 1.396100794708e-2 4.418098842121e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003731802281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.249485937404e0 3.829131893378e-1 1.222456575724e0 1.108444435511e0 1.865212065345e0 1.242864749457e-1 7.563347896243e-2 -6.975916133786e-2 4.966764487120e-3 1.614003180049e-2 1.149101123327e-2 9.134668655582e-3 3.326330212527e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.185859567759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.473109531556e0 2.426167844644e-1 1.579670060412e0 1.158081105845e0 1.902028780232e0 -8.505828544789e-2 3.186501078769e-2 -1.479624996133e-1 1.869161700098e-3 1.099876627499e-2 9.888087432341e-3 7.622105962484e-3 1.130958153785e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.936479950533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.140674657503e0 4.415685431643e-1 1.663755611093e0 1.091222177211e0 1.322041429637e0 7.207609361861e-3 1.033397791279e-1 1.174537130298e-1 4.273902590292e-3 1.229162123387e-2 1.186925936866e-2 1.582945168377e-2 4.952195528923e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.388524219535e-2" y3="-3.468872598274e-2" z3="1.029854153809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189633667702e0" y3="6.788356740116e-1" z3="9.067263183701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173799026859e0" y3="2.107049163584e0" z3="-1.604005019622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.847744713951e-2" y3="2.876022948857e0" z3="9.871084983167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520607230223e0" y3="-9.660601856836e-3" z3="1.197436410625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262682340422e0" y3="6.953609789438e-1" z3="-1.193916774893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276107466394e0" y3="2.179146910768e0" z3="-6.794110253958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519285503827e0" y3="2.847666008203e0" z3="2.495074582879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952930207367e0" y3="1.734683359619e-3" z3="1.643739526706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722522533220e0" y3="7.064301296440e-1" z3="1.576020214243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696553038577e0" y3="2.110648651204e0" z3="1.936600448568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923304378084e0" y3="2.852356620028e0" z3="-4.736204436851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387779250701e0" y3="-2.691670156315e-2" z3="4.681500838527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192797132227e0" y3="6.695459223997e-1" z3="8.884152394389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.222385970109e0" y3="2.107654919505e0" z3="-1.668567696636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434542134771e0" y3="2.843153540010e0" z3="1.078026541380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882564169368e0" y3="-1.831042609990e-2" z3="1.563508307189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648659635668e0" y3="7.083931430479e-1" z3="-2.220905297280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636885325974e0" y3="2.133116600306e0" z3="1.829333415831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851101370797e0" y3="2.848872078049e0" z3="3.647758023127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228852627384e1" y3="-2.427046367911e-2" z3="2.070614320351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107105166237e1" y3="6.908811679130e-1" z3="2.525652493066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106969415459e1" y3="2.129406778595e0" z3="3.292144109297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226352263297e1" y3="2.864288217100e0" z3="2.301827470532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471735727029e1" y3="4.220834784040e-3" z3="4.038532873603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350960083405e1" y3="6.827137232867e-1" z3="1.621263610095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348163341932e1" y3="2.118246945891e0" z3="-5.898606275178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476664939786e1" y3="2.890040935305e0" z3="-6.166025983513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723383758889e1" y3="2.418108433794e-2" z3="-2.147727199507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596377365109e1" y3="7.531821532709e-1" z3="-1.891859825113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599219018388e1" y3="2.170991835225e0" z3="1.567217040884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719237598737e1" y3="2.838030916910e0" z3="2.277400390398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968233952366e1" y3="1.530557437409e-2" z3="1.186686446038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847033391198e1" y3="7.410731988458e-1" z3="9.402422863179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843032501261e1" y3="2.114879921289e0" z3="1.727770167616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963930722896e1" y3="2.852346433503e0" z3="-7.939688377190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.740096476059e-2" y3="4.243105339550e0" z3="1.881507311614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220793983512e0" y3="4.965611205098e0" z3="1.958371481841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221028327023e0" y3="6.392035918698e0" z3="2.581983471162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.121563480752e-3" y3="7.087735722747e0" z3="2.224014437493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507600296121e0" y3="4.262049431798e0" z3="3.236718431643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264867951005e0" y3="4.967045365085e0" z3="2.589603700771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246197911348e0" y3="6.361195244408e0" z3="2.389833330633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459429284226e0" y3="7.109373105589e0" z3="2.725139015119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939727954004e0" y3="4.276863978149e0" z3="2.336055172190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726886708657e0" y3="4.973931991905e0" z3="3.421567657961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710399389688e0" y3="6.397139386771e0" z3="2.906758013686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921587171745e0" y3="7.067664717049e0" z3="1.451667594830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405453958567e0" y3="4.245210325610e0" z3="2.034433542185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161850090051e0" y3="4.958934175953e0" z3="2.356402566000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155305779514e0" y3="6.379201650038e0" z3="2.041819451767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375970465471e0" y3="7.052129587909e0" z3="9.115322444313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847264998125e0" y3="4.263901065206e0" z3="3.678083245185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617859618000e0" y3="4.968906657886e0" z3="2.897909060457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602651285649e0" y3="6.379060931890e0" z3="1.876574432358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834970946716e0" y3="7.081178789894e0" z3="1.464410600756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023413496e1" y3="4.272510390042e0" z3="2.636549023262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106295838162e1" y3="4.978921403501e0" z3="3.260801601822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104563326286e1" y3="6.405003566596e0" z3="2.528010076133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228609039117e1" y3="7.121471075059e0" z3="2.649002748027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474181231625e1" y3="4.307536707772e0" z3="2.207842630488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352886635415e1" y3="4.992311778318e0" z3="2.846163096827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352267892966e1" y3="6.401770744161e0" z3="3.381909943995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476312670445e1" y3="7.098490454725e0" z3="3.050449521340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722092424452e1" y3="4.280634379928e0" z3="1.918211395376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597581010224e1" y3="4.986961145370e0" z3="2.158764697387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596636640069e1" y3="6.388053238243e0" z3="1.839792580258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717827547196e1" y3="7.137284383976e0" z3="-1.246493665446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968030403440e1" y3="4.284869690698e0" z3="1.582527519064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843892169387e1" y3="4.953700529054e0" z3="1.393920192377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847720922110e1" y3="6.387270377779e0" z3="-1.360173073000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970591316629e1" y3="7.113806207461e0" z3="1.736735452981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.619133331024e-2" y3="8.491021332280e0" z3="1.069705824899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233220738477e0" y3="9.228257912874e0" z3="1.799656220231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220221791755e0" y3="1.065924322824e1" z3="1.812398679788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.354447878967e-3" y3="1.138591210265e1" z3="9.014553791867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422547727897e0" y3="8.488660084585e0" z3="2.419296690653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207918845840e0" y3="9.201965571992e0" z3="-1.101275725689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239504243558e0" y3="1.067784398255e1" z3="-1.393682418788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485908295551e0" y3="1.138123066464e1" z3="2.076478416373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898246589043e0" y3="8.498351517064e0" z3="-1.968405964374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.635216538070e0" y3="9.242891679354e0" z3="-6.735395047625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680561339387e0" y3="1.066793836323e1" z3="2.209327515323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906557361843e0" y3="1.135108709753e1" z3="2.473207362464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396460571566e0" y3="8.485040280210e0" z3="-1.648106582230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154418040996e0" y3="9.237349478978e0" z3="-2.488844119662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130514776483e0" y3="1.066039478456e1" z3="5.663017247433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.341789303039e0" y3="1.133511016175e1" z3="1.818499815062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809319896408e0" y3="8.510339406998e0" z3="-1.077864186733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600478557060e0" y3="9.242144504512e0" z3="1.211631088537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585039287782e0" y3="1.060630857842e1" z3="1.836093720527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820903077814e0" y3="1.132109131484e1" z3="2.224926326935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230087456654e1" y3="8.489643389027e0" z3="1.122752041928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110175808891e1" y3="9.250979700823e0" z3="-1.517405116170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106757360789e1" y3="1.067409102342e1" z3="9.739179837433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227823000647e1" y3="1.136315795348e1" z3="9.638591885265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479515557353e1" y3="8.512113241232e0" z3="2.236410747334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355333772602e1" y3="9.167388958201e0" z3="-8.553282443620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353156868862e1" y3="1.067995303368e1" z3="-1.545597357062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477327308648e1" y3="1.139469514627e1" z3="8.430512234481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720519142732e1" y3="8.560796029603e0" z3="1.843765229659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598388039820e1" y3="9.249610865111e0" z3="2.220371703681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598325337364e1" y3="1.068089180945e1" z3="1.394673216580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721991577775e1" y3="1.137705548418e1" z3="1.210734157476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966557792798e1" y3="8.515369402380e0" z3="2.135111356351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842120743414e1" y3="9.235267257851e0" z3="2.338070712123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843381607690e1" y3="1.066505697247e1" z3="2.483984429322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968563885002e1" y3="1.136693665473e1" z3="2.399272670271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.031383481459e-2" y3="1.276800836577e1" z3="8.176481129915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185080606879e0" y3="1.350166672591e1" z3="1.985602021305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203012924066e0" y3="1.490292394734e1" z3="1.193648583933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.212297110848e-3" y3="1.562283360365e1" z3="-2.686725099777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498808044113e0" y3="1.277630898289e1" z3="2.176376832514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270075529151e0" y3="1.343258067866e1" z3="-1.371795729798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289734089418e0" y3="1.492117491730e1" z3="-2.095107472888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493643077383e0" y3="1.562517459153e1" z3="1.861671820778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918595772511e0" y3="1.276578697459e1" z3="3.334292046616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705292347205e0" y3="1.348334665638e1" z3="3.093534834201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694260626487e0" y3="1.491349819106e1" z3="3.042276357946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923077371327e0" y3="1.561415893205e1" z3="2.749520959618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359962672631e0" y3="1.275225505982e1" z3="3.045310848783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151174346280e0" y3="1.347456219810e1" z3="3.170299680800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162404365540e0" y3="1.489112456859e1" z3="2.796776475806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387955138356e0" y3="1.555861049590e1" z3="2.103136153038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822591706301e0" y3="1.272122325596e1" z3="2.738127985208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590472022822e0" y3="1.343975649657e1" z3="3.202446488729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579093729373e0" y3="1.483817910725e1" z3="2.579234242091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.778716406860e0" y3="1.552813069647e1" z3="-1.523215138562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230200433611e1" y3="1.275258610219e1" z3="2.287990322300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105333653151e1" y3="1.339078042273e1" z3="2.842167856296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109523198149e1" y3="1.478623332461e1" z3="-1.825780644530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231222590823e1" y3="1.556594425984e1" z3="1.574407791508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475115269168e1" y3="1.280445359855e1" z3="1.077921442960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353253698994e1" y3="1.348481652620e1" z3="2.153016687107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351946747300e1" y3="1.490524025318e1" z3="2.423413401989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477424862241e1" y3="1.563787415014e1" z3="2.442101554158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726234499873e1" y3="1.282236446285e1" z3="-7.480411264412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599486772954e1" y3="1.358180844935e1" z3="-1.048493292003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600177953004e1" y3="1.496910972230e1" z3="3.029529928794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723611692379e1" y3="1.563399756003e1" z3="2.929950759078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970254241517e1" y3="1.279272892253e1" z3="2.576102544965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849823335141e1" y3="1.351130121643e1" z3="2.191360608202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847638610406e1" y3="1.490550029746e1" z3="2.535030292297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970470947443e1" y3="1.560638539264e1" z3="2.051842648108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.295677756531e-2" y3="1.709385482351e1" z3="-2.021287659442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231450689405e0" y3="1.775556276477e1" z3="1.022490976971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227936094744e0" y3="1.915164693030e1" z3="1.340622681650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.439345456744e-2" y3="1.984396056906e1" z3="1.010492612427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471622376021e0" y3="1.703328123585e1" z3="2.150152021756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268599620307e0" y3="1.776383602671e1" z3="4.464496028156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264310322711e0" y3="1.914365363161e1" z3="9.189038333334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500496945332e0" y3="1.985169074937e1" z3="1.609585697219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921040118233e0" y3="1.701761976606e1" z3="1.689792201819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711981176338e0" y3="1.773163481770e1" z3="2.317475611672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713830446666e0" y3="1.914996259979e1" z3="1.555218456880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946692964897e0" y3="1.985306192013e1" z3="1.129804446683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420552514474e0" y3="1.697299936437e1" z3="-1.700960788682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146143594800e0" y3="1.772119782961e1" z3="-1.886190944855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162838961556e0" y3="1.915210997030e1" z3="-3.893138602291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385200783072e0" y3="1.983482424713e1" z3="-2.350318988657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855442817541e0" y3="1.699683067798e1" z3="-1.507069069510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651007045684e0" y3="1.772288285985e1" z3="2.527288472840e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637740734754e0" y3="1.912848935294e1" z3="5.001262181965e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860447814870e0" y3="1.983514055667e1" z3="1.033745641903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228513726810e1" y3="1.698615698253e1" z3="-1.452187379550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105710850214e1" y3="1.770244929869e1" z3="1.576069920070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107318847982e1" y3="1.910998941520e1" z3="6.145515029202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230717589576e1" y3="1.983719005681e1" z3="5.803236932291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479772894073e1" y3="1.703333267153e1" z3="1.221394336771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357246706318e1" y3="1.773895848784e1" z3="-2.261417305776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354645616827e1" y3="1.917364943391e1" z3="-3.354909608226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475354930310e1" y3="1.986793107630e1" z3="8.846260016651e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723003740179e1" y3="1.704300092524e1" z3="2.682558288937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600277951381e1" y3="1.774321572796e1" z3="1.899497313624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600387428864e1" y3="1.915828705021e1" z3="4.732935863986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721139791356e1" y3="1.983567236832e1" z3="1.341128186367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969246794233e1" y3="1.704243456546e1" z3="1.725629797768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845556893558e1" y3="1.774994605919e1" z3="2.031127542641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844874049087e1" y3="1.915730059114e1" z3="1.279543052152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966740102782e1" y3="1.986641539910e1" z3="1.350906781995e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.702497221437e-2" y3="1.637291614918e1" z3="-1.509812334695e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.792512144898e0" y3="1.725382325182e1" z3="-1.447161035891e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294813790769e1" y3="1.730987361792e1" z3="-1.471938464499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348393745088e0" y3="1.411660045196e1" z3="-1.453769673652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.040755977161e1" y3="1.495001507919e1" z3="-1.322454793342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663201524754e1" y3="1.350175119928e1" z3="-1.357304603197e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287221946327e0" y3="9.926534045615e0" z3="-1.393439298666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.842897517789e0" y3="8.837957003572e0" z3="-1.492823532137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356622347911e1" y3="9.877997664471e0" z3="-1.359078248745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.183702792340e0" y3="8.903633114336e0" z3="-1.408437261561e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042416299316e1" y3="8.872680574075e0" z3="-1.398255498813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784348631668e1" y3="6.803808021107e0" z3="-1.376205806912e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.866081562827e0" y3="2.511605262781e0" z3="-1.371610002670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.515050811366e0" y3="2.512971323455e0" z3="-1.360163204108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414504003414e1" y3="2.510902498850e0" z3="-1.328451766567e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291275681520e0" y3="1.478675553574e0" z3="-1.356052138327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.739623950034e0" y3="1.037209801077e0" z3="-1.586008939692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661779996526e1" y3="4.721750096092e-1" z3="-1.445336534384e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0139,-.0347,.103;-1.1896,.6788,.0907;-1.1738,2.107,-.1604;.0285,2.876,.0987;2.5206,-.0097,.1197;1.2627,.6954,-.1194;1.2761,2.1791,-.0679;2.5193,2.8477,.2495;4.9529,.0017,.1644;3.7225,.7064,.1576;3.6966,2.1106,.1937;4.9233,2.8524,-.0474;7.3878,-.0269,.0468;6.1928,.6695,.0888;6.2224,2.1077,-.1669;7.4345,2.8432,.1078;9.8826,-.0183,.1564;8.6487,.7084,-.2221;8.6369,2.1331,.1829;9.8511,2.8489,.3648;12.2885,-.0243,.2071;11.0711,.6909,.2526;11.0697,2.1294,.3292;12.2635,2.8643,.2302;14.7174,.0042,.0404;13.5096,.6827,.1621;13.4816,2.1182,-.059;14.7666,2.89,-.0617;17.2338,.0242,-.2148;15.9638,.7532,-.1892;15.9922,2.171,.1567;17.1924,2.838,.2277;19.6823,.0153,.1187;18.4703,.7411,.094;18.4303,2.1149,.1728;19.6393,2.8523,-.0794;.0174,4.2431,.1882;-1.2208,4.9656,.1958;-1.221,6.392,.2582;.0071,7.0877,.2224;2.5076,4.262,.3237;1.2649,4.967,.259;1.2462,6.3612,.239;2.4594,7.1094,.2725;4.9397,4.2769,.2336;3.7269,4.9739,.3422;3.7104,6.3971,.2907;4.9216,7.0677,.1452;7.4055,4.2452,.2034;6.1619,4.9589,.2356;6.1553,6.3792,.2042;7.376,7.0521,.0912;9.8473,4.2639,.3678;8.6179,4.9689,.2898;8.6027,6.3791,.1877;9.835,7.0812,.1464;12.2802,4.2725,.2637;11.063,4.9789,.3261;11.0456,6.405,.2528;12.2861,7.1215,.2649;14.7418,4.3075,.2208;13.5289,4.9923,.2846;13.5227,6.4018,.3382;14.7631,7.0985,.305;17.2209,4.2806,.1918;15.9758,4.987,.2159;15.9664,6.3881,.184;17.1783,7.1373,-.1246;19.6803,4.2849,.1583;18.4389,4.9537,.1394;18.4772,6.3873,-.136;19.7059,7.1138,.1737;-.0362,8.491,.107;-1.2332,9.2283,.18;-1.2202,10.6592,.1812;-.0094,11.3859,.0901;2.4225,8.4887,.2419;1.2079,9.202,-.1101;1.2395,10.6778,-.1394;2.4859,11.3812,.2076;4.8982,8.4984,-.1968;3.6352,9.2429,-.0674;3.6806,10.6679,.2209;4.9066,11.3511,.2473;7.3965,8.485,-.1648;6.1544,9.2373,-.2489;6.1305,10.6604,.0566;7.3418,11.3351,.1818;9.8093,8.5103,-.1078;8.6005,9.2421,.1212;8.585,10.6063,.1836;9.8209,11.3211,.2225;12.3009,8.4896,.1123;11.1018,9.251,-.1517;11.0676,10.6741,.0974;12.2782,11.3632,.0964;14.7952,8.5121,.2236;13.5533,9.1674,-.0855;13.5316,10.68,-.1546;14.7733,11.3947,.0843;17.2052,8.5608,.1844;15.9839,9.2496,.222;15.9833,10.6809,.1395;17.2199,11.3771,.1211;19.6656,8.5154,.2135;18.4212,9.2353,.2338;18.4338,10.6651,.2484;19.6856,11.3669,.2399;.0103,12.768,.0818;-1.1851,13.5017,.1986;-1.203,14.9029,.1194;-.0082,15.6228,-.2687;2.4988,12.7763,.2176;1.2701,13.4326,-.1372;1.2897,14.9212,-.2095;2.4936,15.6252,.1862;4.9186,12.7658,.3334;3.7053,13.4833,.3094;3.6943,14.9135,.3042;4.9231,15.6142,.275;7.36,12.7523,.3045;6.1512,13.4746,.317;6.1624,14.8911,.2797;7.388,15.5586,.2103;9.8226,12.7212,.2738;8.5905,13.4398,.3202;8.5791,14.8382,.2579;9.7787,15.5281,-.1523;12.302,12.7526,.2288;11.0533,13.3908,.2842;11.0952,14.7862,-.0183;12.3122,15.5659,.1574;14.7512,12.8045,.1078;13.5325,13.4848,.2153;13.5195,14.9052,.2423;14.7742,15.6379,.2442;17.2623,12.8224,-.0748;15.9949,13.5818,-.1048;16.0018,14.9691,.303;17.2361,15.634,.293;19.7025,12.7927,.2576;18.4982,13.5113,.2191;18.4764,14.9055,.2535;19.7047,15.6064,.2052;.013,17.0939,-.2021;-1.2315,17.7556,.1022;-1.2279,19.1516,.1341;.0244,19.844,.101;2.4716,17.0333,.215;1.2686,17.7638,.0446;1.2643,19.1437,.0919;2.5005,19.8517,.161;4.921,17.0176,.169;3.712,17.7316,.2317;3.7138,19.15,.1555;4.9467,19.8531,.113;7.4206,16.973,-.1701;6.1461,17.7212,-.1886;6.1628,19.1521,-.0389;7.3852,19.8348,-.0235;9.8554,16.9968,-.0151;8.651,17.7229,.0003;8.6377,19.1285,.005;9.8604,19.8351,.1034;12.2851,16.9862,-.1452;11.0571,17.7024,.0158;11.0732,19.11,.0615;12.3072,19.8372,.058;14.7977,17.0333,.1221;13.5725,17.739,-.2261;13.5465,19.1736,-.0335;14.7535,19.8679,.0088;17.23,17.043,.2683;16.0028,17.7432,.1899;16.0039,19.1583,.0473;17.2114,19.8357,.0134;19.6925,17.0424,.1726;18.4556,17.7499,.2031;18.4487,19.1573,.128;19.6674,19.8664,.1351;-.097,16.3729,-1.5098;6.7925,17.2538,-1.4472;12.9481,17.3099,-1.4719;1.3484,14.1166,-1.4538;10.4076,14.95,-1.3225;16.632,13.5018,-1.3573;1.2872,9.9265,-1.3934;6.8429,8.838,-1.4928;13.5662,9.878,-1.3591;4.1837,8.9036,-1.4084;10.4242,8.8727,-1.3983;17.8435,6.8038,-1.3762;-1.8661,2.5116,-1.3716;5.5151,2.513,-1.3602;14.145,2.5109,-1.3285;1.2913,1.4787,-1.3561;8.7396,1.0372,-1.586;16.6178,.4722,-1.4453;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="61">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.388524219535e-2" y3="-3.468872598274e-2" z3="1.029854153809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189633667702e0" y3="6.788356740116e-1" z3="9.067263183701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173799026859e0" y3="2.107049163584e0" z3="-1.604005019622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.847744713951e-2" y3="2.876022948857e0" z3="9.871084983167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520607230223e0" y3="-9.660601856836e-3" z3="1.197436410625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262682340422e0" y3="6.953609789438e-1" z3="-1.193916774893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276107466394e0" y3="2.179146910768e0" z3="-6.794110253958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519285503827e0" y3="2.847666008203e0" z3="2.495074582879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952930207367e0" y3="1.734683359619e-3" z3="1.643739526706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722522533220e0" y3="7.064301296440e-1" z3="1.576020214243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696553038577e0" y3="2.110648651204e0" z3="1.936600448568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923304378084e0" y3="2.852356620028e0" z3="-4.736204436851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387779250701e0" y3="-2.691670156315e-2" z3="4.681500838527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192797132227e0" y3="6.695459223997e-1" z3="8.884152394389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.222385970109e0" y3="2.107654919505e0" z3="-1.668567696636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434542134771e0" y3="2.843153540010e0" z3="1.078026541380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882564169368e0" y3="-1.831042609990e-2" z3="1.563508307189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648659635668e0" y3="7.083931430479e-1" z3="-2.220905297280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636885325974e0" y3="2.133116600306e0" z3="1.829333415831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851101370797e0" y3="2.848872078049e0" z3="3.647758023127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228852627384e1" y3="-2.427046367911e-2" z3="2.070614320351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107105166237e1" y3="6.908811679130e-1" z3="2.525652493066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106969415459e1" y3="2.129406778595e0" z3="3.292144109297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226352263297e1" y3="2.864288217100e0" z3="2.301827470532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471735727029e1" y3="4.220834784040e-3" z3="4.038532873603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350960083405e1" y3="6.827137232867e-1" z3="1.621263610095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348163341932e1" y3="2.118246945891e0" z3="-5.898606275178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476664939786e1" y3="2.890040935305e0" z3="-6.166025983513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723383758889e1" y3="2.418108433794e-2" z3="-2.147727199507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596377365109e1" y3="7.531821532709e-1" z3="-1.891859825113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599219018388e1" y3="2.170991835225e0" z3="1.567217040884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719237598737e1" y3="2.838030916910e0" z3="2.277400390398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968233952366e1" y3="1.530557437409e-2" z3="1.186686446038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847033391198e1" y3="7.410731988458e-1" z3="9.402422863179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843032501261e1" y3="2.114879921289e0" z3="1.727770167616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963930722896e1" y3="2.852346433503e0" z3="-7.939688377190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.740096476059e-2" y3="4.243105339550e0" z3="1.881507311614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220793983512e0" y3="4.965611205098e0" z3="1.958371481841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221028327023e0" y3="6.392035918698e0" z3="2.581983471162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.121563480752e-3" y3="7.087735722747e0" z3="2.224014437493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507600296121e0" y3="4.262049431798e0" z3="3.236718431643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264867951005e0" y3="4.967045365085e0" z3="2.589603700771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246197911348e0" y3="6.361195244408e0" z3="2.389833330633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459429284226e0" y3="7.109373105589e0" z3="2.725139015119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939727954004e0" y3="4.276863978149e0" z3="2.336055172190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726886708657e0" y3="4.973931991905e0" z3="3.421567657961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710399389688e0" y3="6.397139386771e0" z3="2.906758013686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921587171745e0" y3="7.067664717049e0" z3="1.451667594830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405453958567e0" y3="4.245210325610e0" z3="2.034433542185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161850090051e0" y3="4.958934175953e0" z3="2.356402566000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155305779514e0" y3="6.379201650038e0" z3="2.041819451767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375970465471e0" y3="7.052129587909e0" z3="9.115322444313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847264998125e0" y3="4.263901065206e0" z3="3.678083245185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617859618000e0" y3="4.968906657886e0" z3="2.897909060457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602651285649e0" y3="6.379060931890e0" z3="1.876574432358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834970946716e0" y3="7.081178789894e0" z3="1.464410600756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228023413496e1" y3="4.272510390042e0" z3="2.636549023262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106295838162e1" y3="4.978921403501e0" z3="3.260801601822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104563326286e1" y3="6.405003566596e0" z3="2.528010076133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228609039117e1" y3="7.121471075059e0" z3="2.649002748027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474181231625e1" y3="4.307536707772e0" z3="2.207842630488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352886635415e1" y3="4.992311778318e0" z3="2.846163096827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352267892966e1" y3="6.401770744161e0" z3="3.381909943995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476312670445e1" y3="7.098490454725e0" z3="3.050449521340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722092424452e1" y3="4.280634379928e0" z3="1.918211395376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597581010224e1" y3="4.986961145370e0" z3="2.158764697387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596636640069e1" y3="6.388053238243e0" z3="1.839792580258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717827547196e1" y3="7.137284383976e0" z3="-1.246493665446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968030403440e1" y3="4.284869690698e0" z3="1.582527519064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843892169387e1" y3="4.953700529054e0" z3="1.393920192377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847720922110e1" y3="6.387270377779e0" z3="-1.360173073000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970591316629e1" y3="7.113806207461e0" z3="1.736735452981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.619133331024e-2" y3="8.491021332280e0" z3="1.069705824899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233220738477e0" y3="9.228257912874e0" z3="1.799656220231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220221791755e0" y3="1.065924322824e1" z3="1.812398679788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.354447878967e-3" y3="1.138591210265e1" z3="9.014553791867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.422547727897e0" y3="8.488660084585e0" z3="2.419296690653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.207918845840e0" y3="9.201965571992e0" z3="-1.101275725689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239504243558e0" y3="1.067784398255e1" z3="-1.393682418788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485908295551e0" y3="1.138123066464e1" z3="2.076478416373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898246589043e0" y3="8.498351517064e0" z3="-1.968405964374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.635216538070e0" y3="9.242891679354e0" z3="-6.735395047625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680561339387e0" y3="1.066793836323e1" z3="2.209327515323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906557361843e0" y3="1.135108709753e1" z3="2.473207362464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396460571566e0" y3="8.485040280210e0" z3="-1.648106582230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154418040996e0" y3="9.237349478978e0" z3="-2.488844119662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.130514776483e0" y3="1.066039478456e1" z3="5.663017247433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.341789303039e0" y3="1.133511016175e1" z3="1.818499815062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809319896408e0" y3="8.510339406998e0" z3="-1.077864186733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600478557060e0" y3="9.242144504512e0" z3="1.211631088537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585039287782e0" y3="1.060630857842e1" z3="1.836093720527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820903077814e0" y3="1.132109131484e1" z3="2.224926326935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230087456654e1" y3="8.489643389027e0" z3="1.122752041928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110175808891e1" y3="9.250979700823e0" z3="-1.517405116170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106757360789e1" y3="1.067409102342e1" z3="9.739179837433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227823000647e1" y3="1.136315795348e1" z3="9.638591885265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479515557353e1" y3="8.512113241232e0" z3="2.236410747334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355333772602e1" y3="9.167388958201e0" z3="-8.553282443620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353156868862e1" y3="1.067995303368e1" z3="-1.545597357062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477327308648e1" y3="1.139469514627e1" z3="8.430512234481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720519142732e1" y3="8.560796029603e0" z3="1.843765229659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598388039820e1" y3="9.249610865111e0" z3="2.220371703681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598325337364e1" y3="1.068089180945e1" z3="1.394673216580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721991577775e1" y3="1.137705548418e1" z3="1.210734157476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966557792798e1" y3="8.515369402380e0" z3="2.135111356351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842120743414e1" y3="9.235267257851e0" z3="2.338070712123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843381607690e1" y3="1.066505697247e1" z3="2.483984429322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968563885002e1" y3="1.136693665473e1" z3="2.399272670271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.031383481459e-2" y3="1.276800836577e1" z3="8.176481129915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185080606879e0" y3="1.350166672591e1" z3="1.985602021305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203012924066e0" y3="1.490292394734e1" z3="1.193648583933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.212297110848e-3" y3="1.562283360365e1" z3="-2.686725099777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498808044113e0" y3="1.277630898289e1" z3="2.176376832514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270075529151e0" y3="1.343258067866e1" z3="-1.371795729798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289734089418e0" y3="1.492117491730e1" z3="-2.095107472888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493643077383e0" y3="1.562517459153e1" z3="1.861671820778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918595772511e0" y3="1.276578697459e1" z3="3.334292046616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705292347205e0" y3="1.348334665638e1" z3="3.093534834201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694260626487e0" y3="1.491349819106e1" z3="3.042276357946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923077371327e0" y3="1.561415893205e1" z3="2.749520959618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359962672631e0" y3="1.275225505982e1" z3="3.045310848783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151174346280e0" y3="1.347456219810e1" z3="3.170299680800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162404365540e0" y3="1.489112456859e1" z3="2.796776475806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387955138356e0" y3="1.555861049590e1" z3="2.103136153038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822591706301e0" y3="1.272122325596e1" z3="2.738127985208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590472022822e0" y3="1.343975649657e1" z3="3.202446488729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.579093729373e0" y3="1.483817910725e1" z3="2.579234242091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.778716406860e0" y3="1.552813069647e1" z3="-1.523215138562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230200433611e1" y3="1.275258610219e1" z3="2.287990322300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105333653151e1" y3="1.339078042273e1" z3="2.842167856296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109523198149e1" y3="1.478623332461e1" z3="-1.825780644530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231222590823e1" y3="1.556594425984e1" z3="1.574407791508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475115269168e1" y3="1.280445359855e1" z3="1.077921442960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353253698994e1" y3="1.348481652620e1" z3="2.153016687107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351946747300e1" y3="1.490524025318e1" z3="2.423413401989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477424862241e1" y3="1.563787415014e1" z3="2.442101554158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726234499873e1" y3="1.282236446285e1" z3="-7.480411264412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599486772954e1" y3="1.358180844935e1" z3="-1.048493292003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600177953004e1" y3="1.496910972230e1" z3="3.029529928794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723611692379e1" y3="1.563399756003e1" z3="2.929950759078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970254241517e1" y3="1.279272892253e1" z3="2.576102544965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849823335141e1" y3="1.351130121643e1" z3="2.191360608202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847638610406e1" y3="1.490550029746e1" z3="2.535030292297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970470947443e1" y3="1.560638539264e1" z3="2.051842648108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.295677756531e-2" y3="1.709385482351e1" z3="-2.021287659442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231450689405e0" y3="1.775556276477e1" z3="1.022490976971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227936094744e0" y3="1.915164693030e1" z3="1.340622681650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.439345456744e-2" y3="1.984396056906e1" z3="1.010492612427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471622376021e0" y3="1.703328123585e1" z3="2.150152021756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268599620307e0" y3="1.776383602671e1" z3="4.464496028156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264310322711e0" y3="1.914365363161e1" z3="9.189038333334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500496945332e0" y3="1.985169074937e1" z3="1.609585697219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921040118233e0" y3="1.701761976606e1" z3="1.689792201819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711981176338e0" y3="1.773163481770e1" z3="2.317475611672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713830446666e0" y3="1.914996259979e1" z3="1.555218456880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946692964897e0" y3="1.985306192013e1" z3="1.129804446683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420552514474e0" y3="1.697299936437e1" z3="-1.700960788682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146143594800e0" y3="1.772119782961e1" z3="-1.886190944855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162838961556e0" y3="1.915210997030e1" z3="-3.893138602291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385200783072e0" y3="1.983482424713e1" z3="-2.350318988657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855442817541e0" y3="1.699683067798e1" z3="-1.507069069510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651007045684e0" y3="1.772288285985e1" z3="2.527288472840e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637740734754e0" y3="1.912848935294e1" z3="5.001262181965e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860447814870e0" y3="1.983514055667e1" z3="1.033745641903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228513726810e1" y3="1.698615698253e1" z3="-1.452187379550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105710850214e1" y3="1.770244929869e1" z3="1.576069920070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107318847982e1" y3="1.910998941520e1" z3="6.145515029202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230717589576e1" y3="1.983719005681e1" z3="5.803236932291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479772894073e1" y3="1.703333267153e1" z3="1.221394336771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357246706318e1" y3="1.773895848784e1" z3="-2.261417305776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354645616827e1" y3="1.917364943391e1" z3="-3.354909608226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475354930310e1" y3="1.986793107630e1" z3="8.846260016651e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723003740179e1" y3="1.704300092524e1" z3="2.682558288937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600277951381e1" y3="1.774321572796e1" z3="1.899497313624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600387428864e1" y3="1.915828705021e1" z3="4.732935863986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721139791356e1" y3="1.983567236832e1" z3="1.341128186367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969246794233e1" y3="1.704243456546e1" z3="1.725629797768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845556893558e1" y3="1.774994605919e1" z3="2.031127542641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844874049087e1" y3="1.915730059114e1" z3="1.279543052152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966740102782e1" y3="1.986641539910e1" z3="1.350906781995e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.702497221437e-2" y3="1.637291614918e1" z3="-1.509812334695e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.792512144898e0" y3="1.725382325182e1" z3="-1.447161035891e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294813790769e1" y3="1.730987361792e1" z3="-1.471938464499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348393745088e0" y3="1.411660045196e1" z3="-1.453769673652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.040755977161e1" y3="1.495001507919e1" z3="-1.322454793342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663201524754e1" y3="1.350175119928e1" z3="-1.357304603197e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287221946327e0" y3="9.926534045615e0" z3="-1.393439298666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.842897517789e0" y3="8.837957003572e0" z3="-1.492823532137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356622347911e1" y3="9.877997664471e0" z3="-1.359078248745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.183702792340e0" y3="8.903633114336e0" z3="-1.408437261561e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042416299316e1" y3="8.872680574075e0" z3="-1.398255498813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784348631668e1" y3="6.803808021107e0" z3="-1.376205806912e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.866081562827e0" y3="2.511605262781e0" z3="-1.371610002670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.515050811366e0" y3="2.512971323455e0" z3="-1.360163204108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414504003414e1" y3="2.510902498850e0" z3="-1.328451766567e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291275681520e0" y3="1.478675553574e0" z3="-1.356052138327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.739623950034e0" y3="1.037209801077e0" z3="-1.586008939692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661779996526e1" y3="4.721750096092e-1" z3="-1.445336534384e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0139,-.0347,.103;-1.1896,.6788,.0907;-1.1738,2.107,-.1604;.0285,2.876,.0987;2.5206,-.0097,.1197;1.2627,.6954,-.1194;1.2761,2.1791,-.0679;2.5193,2.8477,.2495;4.9529,.0017,.1644;3.7225,.7064,.1576;3.6966,2.1106,.1937;4.9233,2.8524,-.0474;7.3878,-.0269,.0468;6.1928,.6695,.0888;6.2224,2.1077,-.1669;7.4345,2.8432,.1078;9.8826,-.0183,.1564;8.6487,.7084,-.2221;8.6369,2.1331,.1829;9.8511,2.8489,.3648;12.2885,-.0243,.2071;11.0711,.6909,.2526;11.0697,2.1294,.3292;12.2635,2.8643,.2302;14.7174,.0042,.0404;13.5096,.6827,.1621;13.4816,2.1182,-.059;14.7666,2.89,-.0617;17.2338,.0242,-.2148;15.9638,.7532,-.1892;15.9922,2.171,.1567;17.1924,2.838,.2277;19.6823,.0153,.1187;18.4703,.7411,.094;18.4303,2.1149,.1728;19.6393,2.8523,-.0794;.0174,4.2431,.1882;-1.2208,4.9656,.1958;-1.221,6.392,.2582;.0071,7.0877,.2224;2.5076,4.262,.3237;1.2649,4.967,.259;1.2462,6.3612,.239;2.4594,7.1094,.2725;4.9397,4.2769,.2336;3.7269,4.9739,.3422;3.7104,6.3971,.2907;4.9216,7.0677,.1452;7.4055,4.2452,.2034;6.1619,4.9589,.2356;6.1553,6.3792,.2042;7.376,7.0521,.0912;9.8473,4.2639,.3678;8.6179,4.9689,.2898;8.6027,6.3791,.1877;9.835,7.0812,.1464;12.2802,4.2725,.2637;11.063,4.9789,.3261;11.0456,6.405,.2528;12.2861,7.1215,.2649;14.7418,4.3075,.2208;13.5289,4.9923,.2846;13.5227,6.4018,.3382;14.7631,7.0985,.305;17.2209,4.2806,.1918;15.9758,4.987,.2159;15.9664,6.3881,.184;17.1783,7.1373,-.1246;19.6803,4.2849,.1583;18.4389,4.9537,.1394;18.4772,6.3873,-.136;19.7059,7.1138,.1737;-.0362,8.491,.107;-1.2332,9.2283,.18;-1.2202,10.6592,.1812;-.0094,11.3859,.0901;2.4225,8.4887,.2419;1.2079,9.202,-.1101;1.2395,10.6778,-.1394;2.4859,11.3812,.2076;4.8982,8.4984,-.1968;3.6352,9.2429,-.0674;3.6806,10.6679,.2209;4.9066,11.3511,.2473;7.3965,8.485,-.1648;6.1544,9.2373,-.2489;6.1305,10.6604,.0566;7.3418,11.3351,.1818;9.8093,8.5103,-.1078;8.6005,9.2421,.1212;8.585,10.6063,.1836;9.8209,11.3211,.2225;12.3009,8.4896,.1123;11.1018,9.251,-.1517;11.0676,10.6741,.0974;12.2782,11.3632,.0964;14.7952,8.5121,.2236;13.5533,9.1674,-.0855;13.5316,10.68,-.1546;14.7733,11.3947,.0843;17.2052,8.5608,.1844;15.9839,9.2496,.222;15.9833,10.6809,.1395;17.2199,11.3771,.1211;19.6656,8.5154,.2135;18.4212,9.2353,.2338;18.4338,10.6651,.2484;19.6856,11.3669,.2399;.0103,12.768,.0818;-1.1851,13.5017,.1986;-1.203,14.9029,.1194;-.0082,15.6228,-.2687;2.4988,12.7763,.2176;1.2701,13.4326,-.1372;1.2897,14.9212,-.2095;2.4936,15.6252,.1862;4.9186,12.7658,.3334;3.7053,13.4833,.3094;3.6943,14.9135,.3042;4.9231,15.6142,.275;7.36,12.7523,.3045;6.1512,13.4746,.317;6.1624,14.8911,.2797;7.388,15.5586,.2103;9.8226,12.7212,.2738;8.5905,13.4398,.3202;8.5791,14.8382,.2579;9.7787,15.5281,-.1523;12.302,12.7526,.2288;11.0533,13.3908,.2842;11.0952,14.7862,-.0183;12.3122,15.5659,.1574;14.7512,12.8045,.1078;13.5325,13.4848,.2153;13.5195,14.9052,.2423;14.7742,15.6379,.2442;17.2623,12.8224,-.0748;15.9949,13.5818,-.1048;16.0018,14.9691,.303;17.2361,15.634,.293;19.7025,12.7927,.2576;18.4982,13.5113,.2191;18.4764,14.9055,.2535;19.7047,15.6064,.2052;.013,17.0939,-.2021;-1.2315,17.7556,.1022;-1.2279,19.1516,.1341;.0244,19.844,.101;2.4716,17.0333,.215;1.2686,17.7638,.0446;1.2643,19.1437,.0919;2.5005,19.8517,.161;4.921,17.0176,.169;3.712,17.7316,.2317;3.7138,19.15,.1555;4.9467,19.8531,.113;7.4206,16.973,-.1701;6.1461,17.7212,-.1886;6.1628,19.1521,-.0389;7.3852,19.8348,-.0235;9.8554,16.9968,-.0151;8.651,17.7229,.0003;8.6377,19.1285,.005;9.8604,19.8351,.1034;12.2851,16.9862,-.1452;11.0571,17.7024,.0158;11.0732,19.11,.0615;12.3072,19.8372,.058;14.7977,17.0333,.1221;13.5725,17.739,-.2261;13.5465,19.1736,-.0335;14.7535,19.8679,.0088;17.23,17.043,.2683;16.0028,17.7432,.1899;16.0039,19.1583,.0473;17.2114,19.8357,.0134;19.6925,17.0424,.1726;18.4556,17.7499,.2031;18.4487,19.1573,.128;19.6674,19.8664,.1351;-.097,16.3729,-1.5098;6.7925,17.2538,-1.4472;12.9481,17.3099,-1.4719;1.3484,14.1166,-1.4538;10.4076,14.95,-1.3225;16.632,13.5018,-1.3573;1.2872,9.9265,-1.3934;6.8429,8.838,-1.4928;13.5662,9.878,-1.3591;4.1837,8.9036,-1.4084;10.4242,8.8727,-1.3983;17.8435,6.8038,-1.3762;-1.8661,2.5116,-1.3716;5.5151,2.513,-1.3602;14.145,2.5109,-1.3285;1.2913,1.4787,-1.3561;8.7396,1.0372,-1.586;16.6178,.4722,-1.4453;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.7897043</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9764443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9555206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36220.3748336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35784.8547209</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.1436171</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.4563691</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.6044986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1697130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9984482</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2861031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1174011</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0664952</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.5534213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0997890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0196581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.9439992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2500670</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4501454</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.0053613</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2412267</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2839783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.3826651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1987657</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2198434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8040064</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1901240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1949158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.1267483</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1846159</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1880585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6593402</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2190768</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1779644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.4845637</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2007582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1766053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9061246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2013352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1771575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0712932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2027646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1780893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1497339</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2018639</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1786733</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1644417</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2027097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1786154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1913823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2022138</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1785801</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1967088</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2025704</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1784906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1899841</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2024239</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1784048</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1822683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2023658</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1782809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1805223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2024052</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1782407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1819330</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2024326</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1781486</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1837390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2024209</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.177751</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.857424612584e-2 2.257654925076e-1 -1.838203336384e-1 -2.397147676688e-1 -3.926565586458e-1 -4.775481096558e-2 2.451432148937e-2 4.274288046784e-1 -1.858454092164e-1 -5.403612809512e-2 -1.639691640522e-2 7.768946971458e-2 -1.738197082197e-1 -3.193042635788e-2 1.123162440884e-1 2.988576006250e-1 -4.887936654639e-1 -2.567774796516e-1 6.680587262204e-2 -5.096057564373e-2 7.694395691801e-2 1.308431128824e-1 1.346553015089e-1 4.698134746473e-2 5.430244994540e-1 -3.985973199967e-1 -2.529988585279e-1 -4.495556392944e-1 -5.649368523099e-1 -4.553236674301e-2 6.800817538523e-2 9.578091570518e-1 -1.566129433116e-1 -4.265563457523e-2 -2.345660030789e-2 -1.753024959343e-1 -1.423037279038e-1 -1.917431712581e-1 -9.732476034369e-2 -1.307056647013e-1 -1.272206742081e-1 -1.385280093725e-1 -4.830892674131e-1 8.079350467986e-2 -8.830115959548e-2 3.836564809429e-1 2.041456343940e-1 1.497281224522e-1 -3.877779160045e-2 -2.630454272341e-3 
-1.293502786575e-1 6.846168621363e-2 -4.256915924523e-2 -3.277294568466e-1 -1.446865404849e-1 4.492213229397e-1 -7.509555181764e-2 1.359862432601e-1 -4.313373563951e-1 -1.156620975693e-1 5.723203169753e-1 -4.746803216963e-2 2.367777543508e-2 -4.254255600615e-1 -1.438426432020e-1 1.076860012706e-1 5.189817313447e-2 6.152415988507e-1 -8.868151853899e-2 -2.040973468659e-1 -3.638750363817e-1 -4.636382798824e-3 1.407256140949e-1 3.064281694068e-1 -5.404910032615e-2 1.827723110184e-1 -4.992503731139e-1 -1.506198248211e-1 4.650699205606e-1 7.130609556832e-1 -2.927917567565e-1 -5.214406315325e-1 -2.972813879061e-1 2.012233941638e-1 8.991739465973e-1 -1.084024111905e0 2.565530322518e-1 -1.169286912460e0 5.853982703528e-1 1.893716818677e-1 4.477671839935e-1 -2.588505960029e-1 -1.320428044242e-1 2.147452523895e-1 1.412036624180e-1 8.308506560055e-2 6.532135115630e-1 -1.892134092060e-1 2.528191897038e-3 -4.787632311425e-1 1.824027784365e-1 -7.010268021371e-2 -5.400082007139e-1 -1.343268449162e-1 -4.181748378629e-2 
4.412169805540e-1 2.723819142037e-1 -1.822661136289e-1 1.516705826731e-1 2.649227162630e-1 1.385676064811e-1 -1.810432225746e-1 1.300951118379e-2 7.175957312966e-2 5.193462513329e-1 -2.287370865472e-1 -7.670098070803e-2 -4.729228920483e-2 2.979558128334e-1 6.432821260727e-2 -3.993459941840e-1 -2.884250457917e-2 -9.959698700028e-2 7.892434661650e-2 -1.681449596045e-1 7.916098413455e-2 -3.665465487923e-1 3.729895344998e-1 2.457435880532e-1 2.162711978483e-1 -1.324237580438e-2 1.694233146238e-1 3.021077043873e-1 8.829280631882e-2 6.045994388403e-2 -1.675553894534e-1 1.852798180686e-1 9.494109895110e-2 4.697944759346e-1 -3.848619763640e-2 3.637608267873e-2 -2.899002090079e-1 4.586570890676e-1 -2.123568707161e-1 -2.575395507399e-1 2.847470155105e-2 1.208069273867e-1 4.892476882143e-2 -3.218205121036e-1 -5.620232668367e-2 1.373867427474e-1 -1.062471617391e-1 -1.348545946261e-1 1.093729098113e-1 2.729117981576e-1 1.699747321608e-1 -3.209299477541e-1 -3.707395246123e-2 -1.444967894289e-1 1.073677794120e-1 
-3.668394338025e-1 7.091692250875e-2 1.230591893717e-1 -2.095544040050e-1 2.022845140860e-1 1.617798290472e-2 -3.132350094664e-1 1.080806660820e-1 1.001502212257e-1 -1.364315430906e-1 2.230818741438e-1 1.157723456303e-1 1.821819350263e-1 1.436465918802e-1 -2.564189907720e-1 -2.783472500826e-1 1.187569160843e-1 1.519452424210e-1 1.718301470623e-2 1.053460315946e-1 3.801484735940e-1 1.421911059779e-1 5.961023763213e-2 -3.408061998040e-1 1.349761380622e-1 -1.476817136526e-1 2.010044738771e-1 4.289561154027e-2 -3.801616051741e-2 -9.287129016219e-2 -5.994317211948e-2 2.129173069868e-1 6.659240015934e-2 -3.527716227618e-1 -7.319799887071e-3 7.404502841409e-2 2.739173357160e-1 -1.320254987734e-1 7.122490837300e-2 7.622417572345e-2 7.872084620957e-2 -1.369882161433e-1 2.571923624322e-2 1.776765295087e-1 -2.446343096687e-1 -1.424185610682e-1 1.074794727560e-1 -1.730828428714e-1 1.883733420078e-1 -8.991244426709e-2 1.474175715217e-1 6.191984416857e-2 1.874094104965e-1 -9.265260547204e-1 4.380640013411e-2 
-1.210091113232e-1 -6.539877976759e-2 -7.627869802979e-4 3.198017004934e-1 5.148462292750e-1 -3.267453199783e-1 -6.545844066549e-2 -8.301201943457e-2 3.735093865947e-2 -1.013527990850e-2 -1.880899473743e-1 1.121096666733e-1 -4.458225355803e-2 5.015254179176e-1 1.305173041399e-1 -9.250661965060e-1 6.361664832939e-2 -4.248627736794e-1 2.713649563380e-1 1.122183930518e-1 1.138346525487e-1 -1.847467821321e-2 2.335908467181e-1 -2.819798372422e-1 -1.303515848159e-1 -2.616122411632e-1 -4.635353914266e-1 -3.266241356108e-1 2.267094822230e-1 -1.880843348156e-1 -7.188462915254e-2 -3.134726921805e-1 2.409802717735e-1 -1.401308110576e-1 1.984537101205e-1 2.591919986466e-2 -5.733667863361e-2 4.233766252997e-1 -2.370611117788e-2 4.306859257044e-2 -2.195866210688e-1 2.400233279855e-1 -3.745367559581e-1 4.383465445653e-1 1.838403531845e-1 3.632170446196e-1 -9.790140359859e-2 -1.225543144984e-1 7.756749269061e-2 7.284585002547e-1 -2.222755666498e-1 -3.393091376155e-1 -5.676810760635e-1 -2.745139828388e-1 -1.011755284279e-1 
-1.090514848559e-1 2.308556581174e-1 -4.195904921133e-2 6.325852494181e-1 2.653085251181e-2 -3.547406170744e-2 2.312649351702e-1 -2.547052025963e-1 1.342844994056e-1 -3.788107785797e-1 -5.081895316722e-1 -6.040769092445e-1 6.122258747922e-3 2.136153056245e-1 7.142326776533e-2 -1.606036178867e-1 -1.027719051518e-1 2.854365316446e-1 -2.031432610423e-1 -1.724888631299e-2 -5.145717049310e-2 1.256044192819e-1 3.889073465237e-2 -6.550901421979e-2 1.783718773031e-1 1.106551530604e-1 -2.309116773120e-1 2.975348863751e-1 3.303878645679e-1 -1.737609740254e-1 3.829799050161e-1 -1.344981995623e-1 -6.936431841860e-4 -2.163763763870e-1 1.167119021433e-1 -1.257623771770e-1 2.078878089054e-1 2.606719631525e-1 -1.517185505549e-1 3.328672726056e-1 -4.340486078527e-1 -2.861804564856e-1 -3.382082172005e-1 1.843768893329e-1 -7.181819069140e-2 1.878792470378e-1 7.001748812094e-2 1.832182834525e-2 -3.350446491556e-1 4.514546505292e-1 -1.712118541253e-1 -3.430797866097e-1 8.750089072074e-2 4.079201171617e-2 -2.421329281864e-1 
-7.548678182329e-1 2.567400357205e-1 -1.897968843428e-1 7.718640942933e-2 9.985549523798e-2 -2.686044215549e-1 -5.903046925389e-2 -1.033700129418e-1 4.479233246826e-1 6.531122547111e-2 -9.338389731730e-2 3.650394441682e-1 -5.772005420904e-1 1.552817586064e-1 -9.412606561946e-2 1.527147884302e0 -5.184576656072e-1 -4.702305818153e-1 -8.952365989237e-1 -6.408807748100e-1 -3.702119160966e-2 2.429807946227e-1 -2.899812447985e-1 1.409054473373e-1 1.548547542211e-1 4.840426583968e-2 -3.473705122484e-1 -4.197944861068e-2 7.783249350138e-2 7.928563767412e-2 8.719651766172e-2 -1.178122594611e-1 2.875927589681e-1 3.511049601968e-1 -1.505216038308e-2 2.252623461076e-1 -1.301707190992e-1 1.498727384912e-1 -2.455020157641e-1 4.648481432180e-2 2.069817940225e-1 -4.235461414051e-1 -1.707606937032e-1 1.682502788592e-1 -4.081515583558e-2 9.910545211403e-3 -1.078226379677e-2 4.204252441229e-1 2.536234537013e-2 2.457584109915e-1 -2.794478381409e-1 1.778837729641e-1 -2.423037082697e-4 -4.248853903388e-1 9.996906256084e-2 
-2.401468141744e-1 1.652351229061e0 1.090594870740e-1 2.300924125763e-1 -4.301693339814e-1 -1.020070156751e-1 5.974232813772e-1 4.969130079699e-1 -2.044165807063e-1 2.441277803237e-1 -9.746591335463e-1 1.351192070837e0 -2.670524784163e-1 3.258030848979e-1 -2.398553020541e-1 -3.887673312449e-1 -3.187695154351e-1 -6.894756247323e-3 -2.399858110303e-2 3.833136653321e-1 -4.158064006478e-1 -3.535643842342e-2 1.001468717466e-1 4.853594005793e-1 -2.098111232451e-1 -1.063042524508e-1 3.506976904650e-1 3.326874815240e-1 -1.058435985163e-1 9.433504523404e-2 -6.438735469614e-1 -8.045395499443e-1 -2.798169915172e-1 1.121198903945e0 5.397502933398e-2 2.369329497246e-1 1.709358962945e-1 -3.098868766762e-1 -4.231642882154e-2 7.757367169613e-2 -2.710128468328e-1 -2.603515806415e-1 1.047524210551e-1 -2.021373506449e-1 5.324182482654e-2 3.715680674298e-2 5.353179456450e-2 2.862841936064e-1 1.839756992537e-1 -2.466923926015e-1 2.310120895395e-1 -2.842617964604e-2 -2.340908879091e-1 -7.055415696038e-1 -3.207536463854e-1 
-2.955150958672e-2 2.226152445588e-1 2.329241969224e-2 5.411962843433e-1 6.125234483150e-1 1.241220787422e-1 -6.163517843218e-1 2.357851950346e-1 1.815152003311e-1 3.053840749499e-1 -1.956413600589e-1 -2.327225611042e-1 3.276962491447e-1 3.677167085838e-2 1.258061900455e-1 1.585548534656e-1 -9.971956104368e-2 1.469746198747e-1 -4.704553521396e-3 3.294749841438e-1 5.244552077585e-2 -2.275324468185e-1 -4.810261721084e-1 -8.128161188588e-2 7.224127583995e-3 -5.804149635448e-2 -6.987112637801e-2 1.725246291821e-1 -1.787845846470e-1 2.479727791279e-1 2.548360218464e-1 1.539338850672e-1 -1.291072286765e-2 1.937861337160e-1 -1.723605854420e-1 -1.824877877564e-1 -3.868711446698e-1 -3.115141691314e-1 -4.419191457039e-1 5.523252816264e-2 7.818094274146e-1 4.551265147573e-1 -1.099853044726e-1 1.265554215391e-1 3.799850833825e-1 -5.385209555800e-1 3.717711777396e-1 2.022611024764e-1 5.434537599745e-1 2.741550839551e-1 3.774126975210e-2 -1.127389034027e-1 -5.176972591190e-1 5.376785855895e-2 1.386863922035e-1 
-3.924059736605e-2 -1.363694141272e-1 8.030839515117e-1 -3.656813718830e-1 -1.047804767799e0 -6.260616996688e-1 2.551756910367e-1 -5.385653492199e-2 1.535510514607e-1 1.724833373941e-1 1.627028427066e-1 5.849907327867e-2 -9.053490989563e-2 2.862726278787e-1 -1.707514047536e-1 -2.019787361305e-1 1.836005820560e-1 -2.000512064760e-1 -3.128989369420e-1 -2.064702799873e-1 -3.712107510529e-1 3.156520003839e-1 2.548820766245e-1 -2.893081585024e-2 9.103055628348e-2 9.216814374055e-2 1.991697531664e-1 3.550802433006e-2 5.132682466184e-2 4.354345424677e-2 -7.894998455748e-2 -1.043406514372e-1 7.827232837852e-2 1.078640633354e-1 -5.308023015801e-2 7.293005606632e-2 5.451270743919e-1 -4.452291442503e-2 -4.764007704526e-1 -1.522164575994e-1 8.797692761067e-2 3.040636231269e-1 -1.432320753864e-1 2.043400271269e-1 -4.458049478345e-1 -2.322437807995e-1 5.654711492341e-2 2.382080729061e-1 3.245442539766e-1 2.778543633778e-2 1.518532364638e-1 1.694371469997e-1 3.754061918316e-1 -6.061467501766e-1 -9.975507803221e-2 
1.658932092604e-1 -1.235684183320e-1 -3.030334777317e-1 5.430633755329e-1 5.692289381535e-1 -1.906496361129e-2 6.284076577863e-1 2.061563361259e-1 8.719663976293e-1 -2.227390169158e-1 6.841728506028e-1 -2.180609671961e0 -2.870180492020e-1 1.736780550224e-1 1.311341010993e-2 1.008701450825e-1 -4.023988971719e-2 3.525491231774e-1 3.364692758358e-1 -5.643816308241e-2 1.520216684852e-1 -2.886830007841e-1 -6.422667559841e-1 -4.546400956975e-1 3.428926764132e-1 1.564029494923e-1 -9.814551707741e-2 6.150445951567e-2 -1.215757175542e-1 -2.523976878680e-1 4.915647513926e-2 -5.987094490156e-3 -6.729174265095e-2 -1.944656036764e-2 -9.073015510113e-2 3.140467394255e-2 1.889469773969e-1 -3.970214596558e-1 -2.663407494022e-2 8.045365556978e-2 -2.889773344579e-2 -1.650017653511e-1 -1.169079143294e-1 -1.579260718251e-1 3.164315303765e-1 4.304227818667e-1 -2.367760240884e-2 -2.642349904461e-1 -4.370096043299e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.116015372465e-2 -1.755287938586e-1 9.452573071740e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.180609671961e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.264174431491e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.180609671961e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018603691361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901887347495e-1 5.109425545400e-1 4.602996845514e-1 7.661813215042e-1 4.577079513896e-1 5.079119780168e-1 1.759970588492e-1 4.854563890194e-1 5.008993102864e-2 3.468246703962e-2 3.940489051289e-3 2.982035499875e-2 4.538477662254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017236011100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927460396271e-1 5.100546850604e-1 4.639116734156e-1 7.621137715390e-1 4.520933635366e-1 4.801222617938e-1 1.812731570581e-1 5.126846007991e-1 4.593897313862e-2 2.678591952312e-2 4.708726418348e-3 3.547427461843e-2 4.932856457176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984504505219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850547960088e-1 5.896707786022e-1 3.809734558093e-1 5.875828735737e-1 3.838405223297e-1 5.540251825551e-1 2.973366327531e-1 5.172177414232e-1 5.173837850852e-2 6.298847489967e-2 5.954026125394e-2 5.936991812008e-2 5.516548938204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034345910048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053351904524e-1 5.046664657213e-1 4.571329993832e-1 7.685524732434e-1 4.804042153254e-1 5.119357168046e-1 1.794617289825e-1 4.665132422161e-1 4.980453804347e-2 3.194284444014e-2 7.841144487376e-3 2.516407704533e-2 4.559127390336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004604110761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978813991385e-1 5.097287632385e-1 4.535843046961e-1 7.562420779933e-1 4.547311245565e-1 5.076751177421e-1 1.761220690939e-1 4.879814129863e-1 4.788764337999e-2 3.326894521326e-2 4.565475364952e-3 2.831331253906e-2 4.662246481838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984610413502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953174291922e-1 5.867039755172e-1 3.861199142538e-1 5.952845969214e-1 3.943106054511e-1 5.103049648081e-1 2.820194663888e-1 5.551162255538e-1 5.639876380295e-2 5.659652419666e-2 5.773892287208e-2 5.992024758665e-2 4.877877695748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980240301695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832230463111e-1 5.926515133549e-1 3.888426048594e-1 5.756433629733e-1 3.753021230100e-1 5.169724382831e-1 2.897614444823e-1 5.715927904994e-1 5.363086917272e-2 5.225315040832e-2 6.551343318904e-2 6.521237927254e-2 4.964114587838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020153664552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885026499523e-1 5.119512395100e-1 4.577452792510e-1 7.709495446388e-1 4.609650067546e-1 5.004679873346e-1 1.826637130524e-1 4.848414017211e-1 4.775518630400e-2 3.202571312792e-2 5.457010361806e-3 2.923019841501e-2 4.759873412865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990963337442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759517008986e-1 5.197686618596e-1 4.531635766516e-1 7.571311829749e-1 4.310727986491e-1 5.000518551483e-1 1.762794571319e-1 5.135068162054e-1 4.769714520951e-2 3.235968159295e-2 2.380737445114e-3 3.483583781238e-2 4.676388586223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997934101473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653186221869e-1 5.250091210401e-1 4.367746946054e-1 7.400094427451e-1 4.447340118405e-1 5.145885034256e-1 1.894987261673e-1 5.124367110503e-1 4.750766803463e-2 3.453953584571e-2 2.971098832388e-3 3.561646953786e-2 4.892949616140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000295275741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853877330616e-1 5.178653730346e-1 4.333493006210e-1 7.321897017204e-1 4.746056883704e-1 5.201617635612e-1 1.853453121882e-1 4.840915229122e-1 4.737098469896e-2 3.617017669978e-2 5.992742506819e-3 2.904479211140e-2 4.872018425492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973202965519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977492119099e-1 5.844449744496e-1 3.915665542295e-1 5.801591026250e-1 3.952674332394e-1 5.471402110961e-1 2.834669487659e-1 5.210364998697e-1 4.892833001968e-2 5.805937420970e-2 6.334781598905e-2 5.021647867956e-2 5.182003043542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011405799436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050581578129e-1 5.164952914795e-1 4.568770880072e-1 7.383065759734e-1 4.733452318704e-1 5.039199472236e-1 1.646830323045e-1 4.917148202656e-1 4.653197900051e-2 3.274632700449e-2 6.052298982998e-3 2.782316688331e-2 4.785188262776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020262911295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927620076625e-1 5.096052863096e-1 4.646377274326e-1 7.600052827384e-1 4.527467807985e-1 4.773828878754e-1 1.860495737772e-1 5.147741499180e-1 4.520758123849e-2 2.552680824203e-2 4.882395926294e-3 3.566640799013e-2 5.101602138578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980482873642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835403758937e-1 5.923697824003e-1 3.836544040112e-1 5.817744477627e-1 3.752317885694e-1 5.520048177736e-1 2.997042170230e-1 5.225341023055e-1 5.215317633624e-2 6.274082538603e-2 5.801856167433e-2 6.092174333570e-2 5.583463117068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025540430438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026463199112e-1 5.027533881864e-1 4.351801659625e-1 7.525749495786e-1 4.706663987916e-1 5.132371313908e-1 1.956490605668e-1 4.873523913936e-1 4.825325398935e-2 3.469832490611e-2 6.685871755256e-3 2.668400545242e-2 4.915916855326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003206687160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013955809258e-1 5.190835470240e-1 4.534564217295e-1 7.319629043801e-1 4.855157682825e-1 5.023837586995e-1 1.679424391372e-1 4.814552805177e-1 4.482642404154e-2 3.257759740098e-2 8.273638602952e-3 2.655543824728e-2 4.777788817051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990783411813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.384481714572e-1 6.171824087871e-1 3.755403774470e-1 5.544996484516e-1 3.614808214642e-1 5.200853146829e-1 3.407862386587e-1 5.438400940042e-1 5.056234534564e-2 7.884443431132e-2 8.167650132287e-2 8.336610419114e-2 4.447095168875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967979153565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871998540485e-1 5.432024819063e-1 4.873633992570e-1 6.496077776580e-1 4.443456637363e-1 4.840441192012e-1 1.847629516811e-1 5.156542699731e-1 4.800142173852e-2 2.427758222071e-2 1.716575919866e-2 3.803160397871e-2 4.432226896664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001869489180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813954355360e-1 5.153389627013e-1 4.426019131748e-1 7.610622708987e-1 4.511622778557e-1 5.070240839929e-1 1.831979003679e-1 4.967868108923e-1 4.864930917172e-2 3.283578643988e-2 3.780887193699e-3 3.051170333704e-2 4.752214761798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991041290461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751401453976e-1 5.207453182922e-1 4.436496651478e-1 7.487062702566e-1 4.406036992022e-1 5.097462596104e-1 1.770428568609e-1 5.093388439784e-1 4.802401042724e-2 3.226894141859e-2 2.138904279636e-3 3.664315838499e-2 4.699321720476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004810701039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763541581699e-1 5.169324681377e-1 4.376160566140e-1 7.561596036149e-1 4.494458318045e-1 5.022827739835e-1 1.893374665936e-1 5.106911808707e-1 4.558643044720e-2 3.198626791921e-2 2.892827343150e-3 3.510657865634e-2 5.041905688382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985856071056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805908104596e-1 5.209516980088e-1 4.418225444466e-1 7.360784185500e-1 4.522592128628e-1 5.068036238301e-1 1.770733666361e-1 5.040353993648e-1 4.599351523698e-2 3.533184260471e-2 2.540339955547e-3 3.427291684092e-2 4.810238225852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014036916118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966071847480e-1 5.076846569274e-1 4.360796890281e-1 7.651987626954e-1 4.741705572200e-1 5.132130629518e-1 1.795466137027e-1 4.805647772197e-1 4.743441948513e-2 3.291030933267e-2 5.499778710200e-3 2.733120503866e-2 4.779589905866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013392082803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027754590442e-1 5.054902694532e-1 4.503194754881e-1 7.563121419657e-1 4.668202283315e-1 5.023795194232e-1 1.810525887020e-1 4.862073132691e-1 4.773391158026e-2 3.463988568779e-2 5.296776689584e-3 2.732175062141e-2 4.704276254647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025907691848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918511421902e-1 5.094022011122e-1 4.654360238794e-1 7.784381296833e-1 4.553464340318e-1 4.762383610330e-1 1.772576452815e-1 5.095829814420e-1 4.618028696841e-2 2.680886774825e-2 4.508602445969e-3 3.530278291290e-2 4.955423311867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973564192834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986355207978e-1 5.846735379962e-1 3.894075678419e-1 5.809361355631e-1 4.074241815460e-1 5.482547881020e-1 2.826019922250e-1 5.077544758576e-1 5.017537004209e-2 5.851229820629e-2 5.867704060191e-2 5.443198733397e-2 5.207929672013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987095258512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830539884367e-1 5.918729815614e-1 3.807220009209e-1 5.792938979316e-1 3.880204221937e-1 5.536302129546e-1 2.923944789437e-1 5.280702415094e-1 5.100582881193e-2 6.250200574888e-2 6.359989478700e-2 5.930391451503e-2 5.362539019730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984409466581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909788227444e-1 5.843143508820e-1 3.829818541701e-1 5.910556227223e-1 3.915238285427e-1 5.439894022402e-1 2.907550769142e-1 5.273791816151e-1 4.898575943167e-2 6.156682870744e-2 6.133063464648e-2 5.417821460129e-2 5.536988936360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988903579311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900459151207e-1 5.872963305346e-1 3.920507960593e-1 5.728792837337e-1 3.825231293783e-1 5.447144273754e-1 3.010653689964e-1 5.300802771316e-1 5.167418170067e-2 6.060826337412e-2 6.537027673163e-2 5.815382714643e-2 5.244150202768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037361986902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.055307721527e-1 5.084220564692e-1 4.856027506384e-1 7.687956891822e-1 4.794723605326e-1 4.642504030852e-1 1.713214584726e-1 4.940238980939e-1 4.635165652439e-2 2.577490124878e-2 8.947130158328e-3 2.988603226749e-2 4.898287807589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996408977422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790255788370e-1 5.169700997284e-1 4.479474974084e-1 7.523932002294e-1 4.467455721428e-1 4.955130838978e-1 1.838975995223e-1 5.055443537079e-1 4.672242292045e-2 3.388312900268e-2 2.147369132592e-3 3.732288352635e-2 4.829618736576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995715827255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749930686585e-1 5.199037551274e-1 4.460626431392e-1 7.513456869628e-1 4.334174345002e-1 5.064085651410e-1 1.798952248396e-1 5.158925552329e-1 4.755741012823e-2 3.456052301185e-2 2.209346103622e-3 3.567240851024e-2 4.779720589950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013112526890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888060700220e-1 5.130289072512e-1 4.481831962776e-1 7.430871721653e-1 4.707183674456e-1 5.119892003884e-1 1.917412026729e-1 4.809327058168e-1 4.943491278376e-2 3.468383643237e-2 6.319910278812e-3 2.838405419175e-2 4.580299116335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013863132863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877129600495e-1 5.130585273807e-1 4.493365607154e-1 7.586254708839e-1 4.648130963377e-1 5.118097178644e-1 1.850810305045e-1 4.800252604918e-1 5.002090863446e-2 3.395232099577e-2 5.872152291505e-3 2.796317143011e-2 4.559195528282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973417994427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888063937186e-1 5.897755391862e-1 3.730389412746e-1 5.801901557883e-1 3.887779907797e-1 5.569048653602e-1 2.873572443889e-1 5.291772588793e-1 5.026507743874e-2 5.981595265588e-2 6.471436690806e-2 5.229512134968e-2 5.229908669921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998452561721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762950426454e-1 5.178952780834e-1 4.515631056296e-1 7.540806485273e-1 4.415335913447e-1 5.091587866701e-1 1.838218994334e-1 4.978807878981e-1 4.956121860030e-2 3.723678854864e-2 2.387659004674e-3 3.217317263549e-2 4.486458269968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000546344098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772595447567e-1 5.172660365456e-1 4.444222613287e-1 7.630920525423e-1 4.470645748774e-1 5.016386043239e-1 1.782665870937e-1 5.073461138877e-1 4.680685013831e-2 3.301101415972e-2 2.440772383974e-3 3.444785810784e-2 4.748407395178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998867663439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708112806805e-1 5.223175471963e-1 4.390804428406e-1 7.501499197768e-1 4.470401264754e-1 5.106223340130e-1 1.791652482219e-1 5.120394762138e-1 4.686083775323e-2 3.555266324493e-2 1.640894148831e-3 3.472461371151e-2 4.886227916238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997466109604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844889226348e-1 5.150138637925e-1 4.502152308636e-1 7.647061140240e-1 4.389969902907e-1 5.021903653511e-1 1.720212766080e-1 5.067087465866e-1 4.763443319137e-2 3.460330149111e-2 2.052917510059e-3 3.211474641783e-2 4.671920084239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994167378277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812962933362e-1 5.187772893474e-1 4.470029476339e-1 7.534866314669e-1 4.467309259457e-1 5.043021179920e-1 1.691413788308e-1 5.065023331213e-1 4.700581163286e-2 3.678870575902e-2 1.776662270515e-3 3.361000939901e-2 4.774627154182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995975079836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845887716231e-1 5.156849226250e-1 4.496395767531e-1 7.636928488071e-1 4.456795932392e-1 5.075029155732e-1 1.672409385991e-1 4.989689098504e-1 4.811024986050e-2 3.470739506053e-2 1.942842436701e-3 3.234751953751e-2 4.586859587026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992811365593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794629234480e-1 5.189909856193e-1 4.347737634896e-1 7.526701248956e-1 4.506137616892e-1 5.204216735535e-1 1.709025972708e-1 4.996514242633e-1 4.932757197471e-2 3.646783281980e-2 1.667685177152e-3 3.205591104397e-2 4.580511034811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987410054318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742653338897e-1 5.215346098657e-1 4.400049771519e-1 7.304961333158e-1 4.441614533697e-1 5.178824570580e-1 1.904772655165e-1 5.014025725128e-1 5.007403901159e-2 3.697291433819e-2 2.217258443748e-3 3.220292894228e-2 4.571811090167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008776147522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922673659842e-1 5.109654988237e-1 4.663383689137e-1 7.484973924478e-1 4.409297690083e-1 4.797469778913e-1 1.849599809784e-1 5.221430664045e-1 4.650334650992e-2 2.647822148531e-2 5.705463985259e-3 3.552057210634e-2 4.872012298374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000134708585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749212628910e-1 5.186554502389e-1 4.417936562863e-1 7.615122162363e-1 4.457312448430e-1 5.059592274106e-1 1.782806647226e-1 5.079451765628e-1 4.738655423098e-2 3.383300932808e-2 1.749003278338e-3 3.459336323982e-2 4.777387931639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992917048927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795575628373e-1 5.186481466785e-1 4.483210152472e-1 7.529405908372e-1 4.392493725414e-1 5.005439673068e-1 1.793178390010e-1 5.115402715921e-1 4.686998752930e-2 3.284637196410e-2 2.752259753083e-3 3.273808061195e-2 4.759158302713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012899618385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968904236807e-1 5.076400603936e-1 4.861379091054e-1 7.517827946844e-1 4.483775465573e-1 4.582547548074e-1 1.862021992385e-1 5.160183949097e-1 4.537582970779e-2 2.584966661083e-2 6.342890645180e-3 3.533165711433e-2 4.869549092936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991305514593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786847336120e-1 5.185358408313e-1 4.429367241090e-1 7.542425383665e-1 4.429056970410e-1 5.093261209440e-1 1.754639275491e-1 5.044246209688e-1 4.782181181524e-2 3.531208836626e-2 2.934713487599e-3 3.213709508167e-2 4.657960242013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991530574505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792802251277e-1 5.193319991421e-1 4.452128046503e-1 7.522609966176e-1 4.417746423821e-1 5.047670444116e-1 1.758175247786e-1 5.097353507281e-1 4.752483354142e-2 3.252220722195e-2 2.309180176461e-3 3.325773373995e-2 4.773603198674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999518052858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699983696888e-1 5.227171990864e-1 4.511794707098e-1 7.483741911466e-1 4.402617184804e-1 5.033164325123e-1 1.822496801117e-1 5.131681617847e-1 4.783922816674e-2 3.293029671390e-2 2.512192530839e-3 3.718967329924e-2 4.778143862660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020855703847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991560050763e-1 5.052030872922e-1 4.698686602003e-1 7.671079036446e-1 4.410235994698e-1 4.762761657106e-1 1.796611523042e-1 5.197684557856e-1 4.596526157747e-2 2.627644488689e-2 5.902049017206e-3 3.608225759681e-2 4.856466128479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994522260628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767235189399e-1 5.192790057225e-1 4.406129489173e-1 7.550614289005e-1 4.453732728087e-1 5.117243107408e-1 1.766173303790e-1 5.066625840362e-1 4.729304761654e-2 3.433774786454e-2 1.818545797605e-3 3.161964286787e-2 4.739887603641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992321288134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781211932937e-1 5.185032937775e-1 4.381507808571e-1 7.561299324779e-1 4.420120838769e-1 5.101724743754e-1 1.777882531707e-1 5.097032686690e-1 4.740449906510e-2 3.237419384289e-2 2.287811169322e-3 3.234841588405e-2 4.732508767439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000246974349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761144707179e-1 5.196576959352e-1 4.501162791091e-1 7.482311405364e-1 4.412794541947e-1 5.061961914927e-1 1.778902608435e-1 5.114456596761e-1 4.801756763410e-2 3.394391276974e-2 2.200844153250e-3 3.758202696553e-2 4.757147032085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020886867550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996484286936e-1 5.057221824274e-1 4.661755964226e-1 7.645954144582e-1 4.505866026152e-1 4.788536508455e-1 1.811457279856e-1 5.130040395995e-1 4.593981822222e-2 2.658432938059e-2 5.472951625507e-3 3.483424381162e-2 4.832388146253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994008164526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788230020837e-1 5.190967060011e-1 4.498400356362e-1 7.520399913804e-1 4.440473478926e-1 5.048260453919e-1 1.748309628679e-1 5.056965791318e-1 4.784861797809e-2 3.488439561546e-2 2.583773623259e-3 3.264487813371e-2 4.684582878959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992396675446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773232779864e-1 5.190569433841e-1 4.385447580511e-1 7.556592940392e-1 4.415519232812e-1 5.078683685281e-1 1.751847233721e-1 5.142753899024e-1 4.673559981094e-2 3.266224597679e-2 1.857031184730e-3 3.348997596687e-2 4.818714396197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992480450450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772562048983e-1 5.194340038147e-1 4.484204561819e-1 7.520336057661e-1 4.387815188688e-1 5.007512222272e-1 1.780626226651e-1 5.130319992375e-1 4.720153224250e-2 3.328261188075e-2 2.720648818467e-3 3.410889114250e-2 4.739513270666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996241126530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743959099644e-1 5.194060250038e-1 4.492058095234e-1 7.481063795650e-1 4.417610224159e-1 5.073138428375e-1 1.855944873322e-1 5.032907607923e-1 4.920192352769e-2 3.628879781184e-2 2.643443802939e-3 3.326111361509e-2 4.577161033834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010487182940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871901073541e-1 5.127935408838e-1 4.625215648147e-1 7.623431688439e-1 4.408422872771e-1 4.809165592994e-1 1.822648263475e-1 5.198915024345e-1 4.674253850627e-2 2.648654493791e-2 5.147593599588e-3 3.469734628587e-2 4.864960235576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997134543527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743694940612e-1 5.202339944743e-1 4.445849354344e-1 7.508844488457e-1 4.460290134255e-1 5.089687786019e-1 1.793041226639e-1 5.068089859390e-1 4.819094344651e-2 3.379018717972e-2 2.365308240317e-3 3.479884581236e-2 4.680548540194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995058934418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826421354055e-1 5.169200035422e-1 4.490813163808e-1 7.640646060655e-1 4.461668756685e-1 5.056619935920e-1 1.687875181031e-1 4.997386728749e-1 4.817635359857e-2 3.373855452781e-2 1.850491122586e-3 3.205606255170e-2 4.617435098487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001345396913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785413283942e-1 5.181966372066e-1 4.451343542165e-1 7.609590523328e-1 4.420664637145e-1 5.020307258449e-1 1.778289785170e-1 5.089994392443e-1 4.687023473865e-2 3.687116622099e-2 1.883655843946e-3 3.378034061587e-2 4.818302002242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998452566300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845845151401e-1 5.153190166985e-1 4.503442128509e-1 7.587870198907e-1 4.472976242166e-1 4.958328842128e-1 1.720525254919e-1 5.077118784894e-1 4.643749196907e-2 3.346473199116e-2 2.338653301164e-3 3.640285085118e-2 4.787916119630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995548749596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758371347266e-1 5.197991090217e-1 4.466894172214e-1 7.526127166349e-1 4.360064900486e-1 5.077542839480e-1 1.788840301582e-1 5.103583333010e-1 4.823596695577e-2 3.410294561833e-2 2.071390107368e-3 3.606904287288e-2 4.712788898133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009721728055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973240306106e-1 5.079256023264e-1 4.351251252160e-1 7.529814147187e-1 4.742937052450e-1 5.165361878779e-1 1.865993504917e-1 4.772263010278e-1 4.811767757146e-2 3.422771020431e-2 5.569679790728e-3 2.690814431246e-2 4.688679866216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985694014972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934752708172e-1 5.831704626780e-1 3.954606437670e-1 5.799529585211e-1 3.994671527705e-1 5.427300496908e-1 2.973101179795e-1 5.133936853415e-1 5.048832040380e-2 5.910579568361e-2 6.368642963673e-2 5.477096363942e-2 5.268216404340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013322267003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903035350538e-1 5.123094691490e-1 4.655382270282e-1 7.602806283505e-1 4.415322282673e-1 4.790370057120e-1 1.797866237591e-1 5.194606243947e-1 4.613068864288e-2 2.610099486083e-2 4.718604600393e-3 3.899795087260e-2 4.912568631118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018364152178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942764908446e-1 5.090520886827e-1 4.763022113117e-1 7.682824032515e-1 4.379619644113e-1 4.691134566425e-1 1.774850762857e-1 5.214213413806e-1 4.640657335238e-2 2.596660018962e-2 4.605504332924e-3 3.857918291790e-2 4.891125857430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981249170514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951802507557e-1 5.833796602233e-1 3.926657227788e-1 5.838254573134e-1 3.924560058743e-1 5.406583299948e-1 2.940925310649e-1 5.182261341722e-1 5.025761170850e-2 6.073211273669e-2 6.214157813800e-2 5.363953155301e-2 5.399424420040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015430834189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927241676922e-1 5.095159886410e-1 4.388975751530e-1 7.563704684484e-1 4.731734681744e-1 5.124621113017e-1 1.890486129071e-1 4.823188812085e-1 4.748934245843e-2 3.330256123042e-2 5.465308517105e-3 2.740213828038e-2 4.726021017690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008883516524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973989823682e-1 5.073950094444e-1 4.541070520358e-1 7.635439136638e-1 4.455685205674e-1 5.046220976102e-1 1.775966699580e-1 4.967120739383e-1 4.873952084922e-2 3.247415680256e-2 5.117329435061e-3 2.884881978170e-2 4.675937006928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996370840749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754753135449e-1 5.198804494998e-1 4.320249138791e-1 7.530638672756e-1 4.559419831165e-1 5.123859890888e-1 1.770877798521e-1 5.051573469245e-1 4.656309022382e-2 3.445735987928e-2 2.364211815876e-3 3.305145579506e-2 4.891707985385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995968657492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729331699440e-1 5.206329428171e-1 4.345901905432e-1 7.544292753801e-1 4.562192130197e-1 5.100485897087e-1 1.774661396258e-1 5.048156443686e-1 4.600130132051e-2 3.398266619330e-2 2.549307999872e-3 3.339600494779e-2 4.890421162293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016119742646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954435491981e-1 5.090606275147e-1 4.609512204395e-1 7.619890579758e-1 4.441354250904e-1 5.087901652277e-1 1.790183386063e-1 4.931585790298e-1 4.996914408263e-2 3.409627587287e-2 4.602703413476e-3 2.873208432105e-2 4.617257187373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.045378664643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022064372335e-1 5.117620063048e-1 4.813919493923e-1 7.896492656397e-1 5.140196699858e-1 4.883749863014e-1 1.584893703359e-1 4.386248395005e-1 4.943302425948e-2 3.062896835297e-2 9.902395945453e-3 2.505911758286e-2 4.583663380868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981724229133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845953381069e-1 5.904912248366e-1 3.815650828588e-1 5.630581309273e-1 4.038312448487e-1 5.269132590872e-1 2.957622701551e-1 5.518446269837e-1 5.420559108519e-2 5.403131027870e-2 6.327821501739e-2 6.301570305525e-2 4.913223189161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989258310740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923966943288e-1 5.872777220477e-1 3.918235304028e-1 5.754238534853e-1 4.007039310786e-1 5.167422591484e-1 2.942519004341e-1 5.485364470582e-1 5.573965448356e-2 5.664220795713e-2 6.010334230958e-2 6.155825339668e-2 4.805851460963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024279289572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000459684022e-1 5.073218326664e-1 4.651443665972e-1 7.588853705281e-1 4.679365695782e-1 5.002662343420e-1 1.808155841806e-1 4.795826155668e-1 4.924821110928e-2 3.454647759051e-2 5.296099226313e-3 2.866936941795e-2 4.652059036676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984487856329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983423556939e-1 5.856875543174e-1 3.897878482970e-1 6.031579256244e-1 3.729190983427e-1 5.418469856442e-1 2.822161377755e-1 5.328942333287e-1 5.068461989832e-2 5.867244257047e-2 5.487424043535e-2 5.739054568663e-2 5.601386871412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.963621788015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861481381110e-1 5.936389129589e-1 3.870517416154e-1 5.438815654922e-1 4.046751317917e-1 5.493247345787e-1 2.997728260340e-1 5.181545968779e-1 4.791701017971e-2 5.986841510176e-2 6.702925933233e-2 5.381260662451e-2 5.234684931723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021060517847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925135238796e-1 5.103912762238e-1 4.659256045207e-1 7.631711122168e-1 4.516886628524e-1 4.806073424709e-1 1.803060856323e-1 5.120827149643e-1 4.645703242618e-2 2.671772171504e-2 5.653305191183e-3 3.596193707215e-2 4.958419868178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994110788784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726346834272e-1 5.204758718734e-1 4.515731221094e-1 7.475042985019e-1 4.404410397218e-1 5.010190553372e-1 1.857423476682e-1 5.086006673827e-1 4.767453277480e-2 3.183737688522e-2 3.379045538654e-3 3.631796245021e-2 4.691078511356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974122172108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.772292096867e-1 5.979091450421e-1 3.744204620543e-1 5.583144010425e-1 4.048528688778e-1 5.577440511159e-1 2.938781241145e-1 5.255366840772e-1 4.843159761703e-2 6.132116106118e-2 6.717382762694e-2 5.425243128498e-2 5.305820850721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975553387147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.802743864191e-1 5.961552283791e-1 3.817793162040e-1 5.868153380668e-1 3.711297657139e-1 5.516110127063e-1 2.868263920579e-1 5.442497836814e-1 5.070698253779e-2 5.874477677366e-2 5.600425105234e-2 5.656264669728e-2 5.469350685762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017439927925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978085634909e-1 5.062158407350e-1 4.789721365700e-1 7.537851377312e-1 4.466393925580e-1 4.652201438760e-1 1.895182235299e-1 5.169895230294e-1 4.587715480850e-2 2.634957930903e-2 7.019168697001e-3 3.500026603062e-2 4.804479755950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993647949168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805351075224e-1 5.180682468760e-1 4.461953386908e-1 7.513452623664e-1 4.414772824086e-1 5.029552345543e-1 1.778050039361e-1 5.113384761348e-1 4.712759519035e-2 3.261370138555e-2 3.094477568232e-3 3.365924092978e-2 4.743298160446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971056332505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.764356633902e-1 5.988731893555e-1 3.787638870347e-1 5.752736079537e-1 3.784021100227e-1 5.557788739389e-1 2.910295022810e-1 5.344031221995e-1 4.939064311190e-2 6.020790316437e-2 6.349270654666e-2 5.489582284729e-2 5.410930065907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033640440524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906291132420e-1 5.130931609103e-1 4.424374059507e-1 7.702942540521e-1 5.030331176525e-1 5.180635742098e-1 1.785251493454e-1 4.563367018967e-1 4.928334383520e-2 3.196311825500e-2 9.388686018634e-3 2.393147403720e-2 4.666134111795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994365183496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.700798125037e-1 5.220339448180e-1 4.487227673846e-1 7.344366626007e-1 4.395670443897e-1 5.150962917023e-1 1.936583298059e-1 5.023967087245e-1 5.026703796674e-2 3.687607380526e-2 3.076562700761e-3 3.273724306111e-2 4.541670403240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988729887834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711983879403e-1 5.221617783381e-1 4.487800809760e-1 7.494237692722e-1 4.320776943179e-1 5.066051850945e-1 1.803692849531e-1 5.129625015449e-1 4.805241071513e-2 3.413866822540e-2 2.723953989459e-3 3.359337114909e-2 4.664280131786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030697019070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081033011562e-1 5.036975927658e-1 4.597553454326e-1 7.578851767290e-1 4.747956505320e-1 5.079351819406e-1 1.840438902394e-1 4.731197910344e-1 4.947703632985e-2 3.065260516686e-2 9.102292467757e-3 2.614935371864e-2 4.597980155721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973794388021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.762417444570e-1 5.954764950715e-1 3.758350652340e-1 5.790984934319e-1 3.817244046872e-1 5.598970533979e-1 2.972690372688e-1 5.221340819000e-1 5.187684253356e-2 6.168013989479e-2 6.071781257704e-2 5.781784085119e-2 5.402537671554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020873061833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955607781648e-1 5.080745261970e-1 4.656532201786e-1 7.593985618800e-1 4.455173228818e-1 4.809101485525e-1 1.868037169044e-1 5.156609574017e-1 4.574398150303e-2 2.665557692128e-2 5.743427137998e-3 3.600332465507e-2 4.914751945439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015427985280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910125989161e-1 5.088915611972e-1 4.582780435501e-1 7.558148003325e-1 4.401297387887e-1 5.048732889002e-1 1.914680899368e-1 5.012321463100e-1 4.914899368050e-2 3.287421269716e-2 4.937083166475e-3 3.047676962813e-2 4.629065817608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012046452791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882326909865e-1 5.112571388801e-1 4.576541718936e-1 7.638675189105e-1 4.485662636138e-1 5.008278651575e-1 1.846073612477e-1 4.941011273242e-1 4.826575948341e-2 3.252034856823e-2 5.627227058348e-3 2.990737451535e-2 4.661160515166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985524075455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898496694950e-1 5.888607955004e-1 3.904630444724e-1 5.852052946512e-1 3.808117527859e-1 5.006652190392e-1 2.892831354904e-1 5.739501714254e-1 5.311802955488e-2 4.971580119026e-2 6.655668411209e-2 6.610826756100e-2 5.093621017697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988113388590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942471664076e-1 5.850280725724e-1 3.785080442713e-1 6.005325678131e-1 3.953574850166e-1 5.013192114664e-1 2.893414863043e-1 5.595672262336e-1 5.660010735552e-2 5.618446894282e-2 5.898488805080e-2 6.183647621142e-2 5.060618794404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006907257307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920095488774e-1 5.112692298560e-1 4.560073695113e-1 7.569253271956e-1 4.493397280315e-1 5.051105935602e-1 1.816199127170e-1 4.915254463339e-1 4.878184735079e-2 3.370542877503e-2 4.770113973788e-3 2.957176310486e-2 4.627094801969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012756023426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903184762504e-1 5.123671314172e-1 4.735535321755e-1 7.469588388271e-1 4.421354509701e-1 4.745849095462e-1 1.865777890103e-1 5.233456281860e-1 4.627972210385e-2 2.588277028310e-2 5.346311987360e-3 3.651402328769e-2 4.889143938057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000271479533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730976781646e-1 5.209793682974e-1 4.369281718843e-1 7.536969032715e-1 4.516174048233e-1 5.081618131371e-1 1.820414064458e-1 5.061441735930e-1 4.689334001674e-2 3.370385550836e-2 2.352691069868e-3 3.586194247190e-2 4.879273084887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991984039525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797481916572e-1 5.185392528488e-1 4.453011630937e-1 7.500147789692e-1 4.467949012675e-1 5.006473940263e-1 1.781301197893e-1 5.073302129618e-1 4.594661946746e-2 3.321811783480e-2 2.854497821105e-3 3.513739861861e-2 4.832139116960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016361987403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994512087590e-1 5.040555456692e-1 4.665917260623e-1 7.807120029820e-1 4.543475584595e-1 4.714717898797e-1 1.737243985101e-1 5.038003726752e-1 4.636656579910e-2 2.837393139320e-2 4.307330325717e-3 3.452810770938e-2 4.863144917836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992771145650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746694127455e-1 5.216256004144e-1 4.457240801057e-1 7.483053954987e-1 4.442888610479e-1 5.098450218217e-1 1.784195828758e-1 5.044028647509e-1 4.841750518610e-2 3.421736677817e-2 2.369205292399e-3 3.356504255540e-2 4.692120657705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992724518182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796923452873e-1 5.182934659403e-1 4.483641479379e-1 7.566590110844e-1 4.385179467835e-1 4.993567474093e-1 1.757848714646e-1 5.124220272802e-1 4.742729085994e-2 3.273244105490e-2 2.414940991521e-3 3.347230823711e-2 4.758697385093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995574247306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877544517393e-1 5.149595698366e-1 4.513318495414e-1 7.651507277030e-1 4.492658542080e-1 4.978421261482e-1 1.659098022989e-1 5.005189900057e-1 4.664490662160e-2 3.270393073006e-2 1.995749401094e-3 3.445201838521e-2 4.704427068661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997184134241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810460835515e-1 5.169777315112e-1 4.460621354240e-1 7.623612356307e-1 4.422641589622e-1 5.054503350850e-1 1.718800633508e-1 5.083029866654e-1 4.665532411609e-2 3.285433720307e-2 1.738991053939e-3 3.381961660004e-2 4.777113508683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019157719527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893896631174e-1 5.123330233023e-1 4.617036281110e-1 7.498959262666e-1 4.418933460878e-1 5.099122565534e-1 1.851758125733e-1 5.013896992890e-1 4.992429303845e-2 3.582181710103e-2 5.158304845320e-3 2.986019109271e-2 4.669975814923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991236090624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.682022932105e-1 5.228196037124e-1 4.315379273087e-1 7.477058226705e-1 4.465242144322e-1 5.176303958879e-1 1.857368401911e-1 5.046497981226e-1 4.768436309229e-2 3.644316555016e-2 2.671922946724e-3 3.221144717477e-2 4.741829632460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022131876950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892180528629e-1 5.106494132681e-1 4.513184444715e-1 7.524198883519e-1 4.782561544875e-1 5.098768928970e-1 1.914810461381e-1 4.760954259228e-1 4.788777999962e-2 3.232223753233e-2 7.015282128246e-3 2.856240499861e-2 4.702885389126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990574655531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883744115819e-1 5.902177015502e-1 3.944580804581e-1 5.857719835886e-1 3.814354430598e-1 5.205875125736e-1 2.950288409346e-1 5.506667118110e-1 5.602719728119e-2 5.928989115174e-2 6.122930985194e-2 5.874861845848e-2 4.873895323010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018592993321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887298389005e-1 5.134036467338e-1 4.607826081517e-1 7.461772659884e-1 4.533016388397e-1 5.062909254844e-1 1.917685128249e-1 4.931484122138e-1 4.867665111033e-2 3.367100190504e-2 6.716075902955e-3 2.841326321592e-2 4.751315204950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971278996523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.772142088784e-1 5.955298050605e-1 4.045440727641e-1 5.587659701143e-1 3.764453283580e-1 5.070813279564e-1 2.984297884033e-1 5.718245058244e-1 5.274710147109e-2 5.213253598160e-2 6.436920089047e-2 6.370004657231e-2 4.849510424794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980908979582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063586196236e-1 5.829474221101e-1 4.021426745537e-1 5.971478790549e-1 3.887416593839e-1 5.057486974136e-1 2.792102203367e-1 5.471325898828e-1 5.498299708715e-2 5.777273393042e-2 5.654517980711e-2 5.349599866258e-2 4.868230773541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019041980506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882537412254e-1 5.103812002351e-1 4.542962747264e-1 7.579094826064e-1 4.777075863297e-1 5.068679924442e-1 1.894675092567e-1 4.715228516207e-1 4.819868272468e-2 3.292838133956e-2 7.068862941604e-3 2.829217065587e-2 4.614724439945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992438247087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784904174555e-1 5.187965733172e-1 4.404848660039e-1 7.561306667246e-1 4.394472055196e-1 5.107247767855e-1 1.744170785608e-1 5.119767450155e-1 4.755408999094e-2 3.254521368822e-2 1.881980546058e-3 3.258158587391e-2 4.740704760502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989496586112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736505538546e-1 5.209312542065e-1 4.326257078606e-1 7.493486362992e-1 4.427022545944e-1 5.129949666227e-1 1.825710999322e-1 5.101716440367e-1 4.630767761433e-2 3.318877699529e-2 2.601600161374e-3 3.374650571150e-2 4.865590822277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994499605557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737050054790e-1 5.226876425396e-1 4.418781589270e-1 7.472337005028e-1 4.485919395971e-1 5.073060665918e-1 1.801342571475e-1 5.077888466215e-1 4.638536672117e-2 3.353738423508e-2 2.414925211202e-3 3.395495977221e-2 4.888135221047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991793700408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802856287228e-1 5.179913065398e-1 4.478394638885e-1 7.535572584862e-1 4.381112545565e-1 5.067414054007e-1 1.760335447277e-1 5.075853942257e-1 4.816357719866e-2 3.286391048781e-2 2.595958523863e-3 3.348135479965e-2 4.654364285013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992514552356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760102740493e-1 5.194300813948e-1 4.410199168573e-1 7.532883217663e-1 4.360285983112e-1 5.084678564607e-1 1.770374500204e-1 5.178560601217e-1 4.706131430873e-2 3.261147501129e-2 2.089784442357e-3 3.344198760972e-2 4.817143200195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995477511516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793308461417e-1 5.179291364483e-1 4.373633530416e-1 7.566837379261e-1 4.463664354611e-1 5.141021562938e-1 1.749309115990e-1 5.070774310490e-1 4.756734189316e-2 3.270926478034e-2 1.763398013788e-3 3.229185743373e-2 4.736164143397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993884105512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771450784572e-1 5.189964182889e-1 4.442445997797e-1 7.527515234657e-1 4.410884034598e-1 5.064992010772e-1 1.798434427830e-1 5.087461578483e-1 4.787379087229e-2 3.289998117029e-2 2.480330290134e-3 3.391818729012e-2 4.739699072906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016024106661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947911361560e-1 5.100950999391e-1 4.773182856963e-1 7.477248273636e-1 4.483404461958e-1 4.695646525473e-1 1.892966445571e-1 5.162147987181e-1 4.566672885546e-2 2.452668877586e-2 6.397340855269e-3 3.703978928798e-2 4.904766771317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994857876412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720104642764e-1 5.211242573207e-1 4.357109831522e-1 7.452051158336e-1 4.372792272799e-1 5.170149721448e-1 1.871315825005e-1 5.117889051521e-1 4.899013174453e-2 3.488440572656e-2 3.077743588861e-3 3.412050321280e-2 4.651958447883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994654183402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742181916000e-1 5.203463712518e-1 4.439236346257e-1 7.512490872499e-1 4.384853382202e-1 5.084267471783e-1 1.822361098850e-1 5.100181790697e-1 4.818157491153e-2 3.415456073951e-2 2.556795349802e-3 3.389738042744e-2 4.696021289298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025551464309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846213120928e-1 5.150753317843e-1 4.515011879637e-1 7.521755199520e-1 4.839573573581e-1 5.052381085273e-1 1.889964866414e-1 4.793761430835e-1 4.783880340205e-2 3.416205271684e-2 6.652617838791e-3 2.859327329169e-2 4.736326965672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993555856157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995661684590e-1 5.802861229974e-1 3.923882987148e-1 5.931220747869e-1 4.043344187356e-1 5.292990387224e-1 2.961675495680e-1 5.128145118628e-1 4.927034049828e-2 6.516758660183e-2 5.629456165998e-2 5.622785630901e-2 5.861732724083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996381425754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757958740656e-1 5.188506909928e-1 4.430325804244e-1 7.539368612862e-1 4.354527291744e-1 5.090851314209e-1 1.830158113624e-1 5.101848921220e-1 4.806927267250e-2 3.463808792706e-2 2.185622139152e-3 3.474100091826e-2 4.739287124808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009654863819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799128320888e-1 5.212206784285e-1 4.736964637775e-1 7.485465477788e-1 4.359880920326e-1 4.759106507986e-1 1.853582588263e-1 5.252784229697e-1 4.615677916933e-2 2.532061193969e-2 6.625132598788e-3 3.602406832081e-2 4.961632508976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972573236730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989740719441e-1 5.865375656974e-1 3.883287459223e-1 5.790063167043e-1 3.915874345373e-1 5.573754668110e-1 2.798051543499e-1 5.138931479216e-1 5.310686225460e-2 5.510553976620e-2 6.374667110345e-2 5.619287444735e-2 4.891338527044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038380937502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087786318856e-1 5.010305778209e-1 4.722237970144e-1 7.877251563619e-1 4.838550701214e-1 4.702507780843e-1 1.708488822019e-1 4.828439621634e-1 4.652824784367e-2 2.811410660774e-2 8.453694392072e-3 2.880560435708e-2 4.892242864802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015938704858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.055864394368e-1 5.045636082217e-1 4.486080018085e-1 7.765517836553e-1 4.746238451448e-1 4.984547912380e-1 1.661228954754e-1 4.798590263701e-1 4.703938265023e-2 3.518861400796e-2 4.044770179329e-3 2.770296786961e-2 4.759257879986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005752362709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836473798050e-1 5.146299168652e-1 4.435957085965e-1 7.638022934903e-1 4.491024145084e-1 5.069278301124e-1 1.732972911653e-1 5.034031266443e-1 4.736783604560e-2 3.494667375721e-2 1.906369279545e-3 3.551551961264e-2 4.761000282611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996918442133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773589378223e-1 5.194759612885e-1 4.497504602059e-1 7.440461065997e-1 4.489912668324e-1 5.022164387947e-1 1.818410761160e-1 5.039203532422e-1 4.755965418114e-2 3.507949817010e-2 2.129153381445e-3 3.693309864669e-2 4.761643685197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994976636533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791152132845e-1 5.180652158048e-1 4.465454067897e-1 7.528601121323e-1 4.418843048819e-1 5.061975986405e-1 1.822609126831e-1 5.030136354242e-1 4.890104692895e-2 3.288489943780e-2 3.058183648688e-3 3.379405264104e-2 4.639605423593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.938331384145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074443791273e-1 5.786851698911e-1 3.915518834491e-1 5.756488810924e-1 4.175404422256e-1 5.371941060387e-1 2.654062061846e-1 5.183063303702e-1 4.703246591619e-2 5.678394179582e-2 4.634932715552e-2 4.311849259941e-2 5.326975829940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008222203313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.768634766238e-1 5.955906759842e-1 3.824580133681e-1 5.704564469643e-1 3.856513548941e-1 5.560317110360e-1 3.111958312129e-1 5.208928141456e-1 5.581329139184e-2 6.507553183188e-2 7.325396213097e-2 6.453802139192e-2 5.040107233778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019905426655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844551160528e-1 5.211793712553e-1 5.003002625809e-1 7.489106168277e-1 4.480920527873e-1 4.578706235191e-1 1.808482852932e-1 5.179653061100e-1 4.612804747948e-2 2.225331597629e-2 7.078177785047e-3 3.634985539445e-2 4.847439559360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994902484163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818386559950e-1 5.160963975071e-1 4.407916385761e-1 7.503643105147e-1 4.421534830127e-1 5.089768870774e-1 1.831559330731e-1 5.059604673846e-1 4.833758206008e-2 3.404212260895e-2 3.357718505449e-3 3.313962947646e-2 4.668765837186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995059165376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775575014349e-1 5.185717677996e-1 4.389853191933e-1 7.585575023734e-1 4.410216595767e-1 5.093487753751e-1 1.769604011526e-1 5.108882203714e-1 4.722354307585e-2 3.276348774067e-2 1.731475669286e-3 3.374731261951e-2 4.770219899336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016130878974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883410291436e-1 5.126387408964e-1 4.431753074843e-1 7.506566124030e-1 4.655320363770e-1 5.149348136893e-1 1.877297209069e-1 4.885736544963e-1 4.806552281386e-2 3.315763916119e-2 5.895512253163e-3 3.036556638978e-2 4.706472295905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992138842225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788997607739e-1 5.190530014485e-1 4.449254440121e-1 7.450806714886e-1 4.392795444927e-1 5.122227644196e-1 1.805939358552e-1 5.063003761112e-1 4.877584855310e-2 3.393263000921e-2 2.991543711565e-3 3.376926265909e-2 4.631405869036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991163729347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776828734706e-1 5.199698813498e-1 4.389475885037e-1 7.481876358579e-1 4.434731091320e-1 5.068031551537e-1 1.788247566462e-1 5.124412237378e-1 4.587254969939e-2 3.304546418702e-2 2.632802365536e-3 3.391933829081e-2 4.936335095260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968583838019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.784555212451e-1 5.939906637781e-1 4.072745216829e-1 5.655077233601e-1 3.805712475025e-1 5.093051704733e-1 2.899955230733e-1 5.675414140443e-1 5.318595744672e-2 5.100348164184e-2 6.233544179966e-2 6.091085096588e-2 4.850632100551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018236972295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842318913572e-1 5.145439393112e-1 4.530057994430e-1 7.449064472622e-1 4.513122987109e-1 5.153950191972e-1 1.917282983548e-1 4.979624885263e-1 4.833244244538e-2 3.333430440184e-2 6.294093295723e-3 2.942157702709e-2 4.776837296175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995789175549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747655733874e-1 5.198103981339e-1 4.426338819250e-1 7.587626151123e-1 4.394176188658e-1 5.124011282724e-1 1.760765988393e-1 5.077506172673e-1 4.819923434059e-2 3.519339992011e-2 1.666569838630e-3 3.215031867382e-2 4.696122097277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000884102280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814744797804e-1 5.158583031457e-1 4.486109998168e-1 7.631889913382e-1 4.367883047005e-1 5.069721857137e-1 1.746635416589e-1 5.081936122641e-1 4.821256453126e-2 3.569413170387e-2 1.699670876041e-3 3.301521654640e-2 4.651210020431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993802358819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760818111216e-1 5.202873377530e-1 4.423026270017e-1 7.524118363044e-1 4.544556331560e-1 5.082235296679e-1 1.775947296328e-1 4.968573768955e-1 4.752847154530e-2 3.585713108034e-2 2.706198216806e-3 3.267307833785e-2 4.682259810577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019102513770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878031281757e-1 5.102708183084e-1 4.620984865629e-1 7.608930786978e-1 4.452443822411e-1 5.089512541360e-1 1.860677417296e-1 4.928082505017e-1 4.984342060901e-2 3.452356393851e-2 5.836275467645e-3 2.938646903691e-2 4.537564436435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001645235457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763377071607e-1 5.190169314446e-1 4.488943637199e-1 7.540445629579e-1 4.350061601628e-1 5.133896998312e-1 1.770153385269e-1 5.097875380521e-1 4.967104684536e-2 3.731812801166e-2 1.742443550848e-3 3.378127372823e-2 4.564004146442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000756043237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738370157594e-1 5.199673107888e-1 4.419397409938e-1 7.630830919183e-1 4.454324606228e-1 5.077707180813e-1 1.757201735973e-1 5.088210856676e-1 4.745048092773e-2 3.489288731695e-2 1.658594133054e-3 3.246417604371e-2 4.771830738675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013102930177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967821160844e-1 5.084999038841e-1 4.518148465246e-1 7.519698798957e-1 4.748406377716e-1 5.031402040664e-1 1.850522328349e-1 4.792843252637e-1 4.698155844754e-2 3.289101323607e-2 6.486840149041e-3 2.832186293452e-2 4.703750908473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997062697591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812566076355e-1 5.171867621415e-1 4.444719525881e-1 7.595730220625e-1 4.401512541825e-1 5.067488015547e-1 1.742896762716e-1 5.098694820359e-1 4.723390839087e-2 3.252954784283e-2 1.859254371392e-3 3.379555391346e-2 4.809687459979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992098527861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754626127682e-1 5.216148281939e-1 4.422167221873e-1 7.447242096615e-1 4.404526616110e-1 5.105012208507e-1 1.756159171312e-1 5.158357821381e-1 4.731837653373e-2 3.352412106703e-2 1.889144336072e-3 3.478178424138e-2 4.816114714118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998137478647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816712165073e-1 5.157418718081e-1 4.449718685841e-1 7.636466598552e-1 4.406833844632e-1 5.054368530330e-1 1.764041348686e-1 5.068393916150e-1 4.757560977923e-2 3.274717942089e-2 2.534372267889e-3 3.327338017102e-2 4.661155627366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987992927143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.829420483005e-1 5.936308361621e-1 3.939433944575e-1 5.767708891992e-1 3.801866232584e-1 5.444137167590e-1 2.956348054107e-1 5.337092227971e-1 4.988897502011e-2 6.029797615644e-2 6.538372135767e-2 5.817526048266e-2 5.301545778199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967650711841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.804725856039e-1 5.911262059765e-1 3.783248076246e-1 5.777194021024e-1 3.945924913959e-1 5.568181955329e-1 2.903328088594e-1 5.239817729929e-1 5.003521018653e-2 6.057827427999e-2 5.744688321124e-2 5.303767480986e-2 5.318439926445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014287233009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940371222129e-1 5.081763470491e-1 4.529869061377e-1 7.611715212793e-1 4.467464161021e-1 4.900238307254e-1 1.817454674850e-1 5.171605140468e-1 4.669251929658e-2 2.785306229131e-2 4.615929938607e-3 3.451465409528e-2 4.856294234910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992853702761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760495198852e-1 5.194608366437e-1 4.541565707104e-1 7.501222091456e-1 4.350624709181e-1 5.026042397329e-1 1.803663168813e-1 5.096275752184e-1 4.917746399368e-2 3.227997044539e-2 2.916752223901e-3 3.438236685107e-2 4.664741011089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021609929429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.055154067198e-1 5.035471422647e-1 4.570341898859e-1 7.734278102793e-1 4.630902373749e-1 4.797437044813e-1 1.713343843544e-1 5.048159961834e-1 4.634234282616e-2 2.752271653519e-2 3.177797793561e-3 3.633241844423e-2 4.972578228632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014007318123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001480852660e-1 5.077801432755e-1 4.377334374902e-1 7.676362417622e-1 4.681772986460e-1 5.138335576642e-1 1.728994248025e-1 4.846886370670e-1 4.858969389148e-2 3.290779725774e-2 4.167575176658e-3 2.837990992322e-2 4.706551590026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994126738333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826673988983e-1 5.174275718853e-1 4.509695755774e-1 7.518514098449e-1 4.413597618213e-1 5.019986524694e-1 1.763427237797e-1 5.070265000922e-1 4.783081055788e-2 3.356488878147e-2 2.647858943542e-3 3.363513409583e-2 4.680445158618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998601933387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761728868266e-1 5.194117617753e-1 4.407038449949e-1 7.560726893722e-1 4.467805862808e-1 5.108117548668e-1 1.776620262169e-1 5.075112763946e-1 4.867822522869e-2 3.256240748323e-2 2.530227285349e-3 3.207495016536e-2 4.762929649626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.955321942018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819478452935e-1 5.959341395588e-1 3.983619519400e-1 5.687825749856e-1 3.835855817102e-1 5.429335211902e-1 2.826954845312e-1 5.324982925401e-1 4.901345161000e-2 5.448507911263e-2 5.985483691916e-2 5.363606684742e-2 5.159311577972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012535020789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837380422940e-1 5.138951487097e-1 4.379671540933e-1 7.550961561157e-1 4.545421200116e-1 5.161705694806e-1 1.855185563248e-1 4.999289442108e-1 4.808033889055e-2 3.343331683007e-2 4.641871230377e-3 3.131412990508e-2 4.820867269230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990130346291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786557590530e-1 5.196744000283e-1 4.401797063719e-1 7.502471687851e-1 4.478158233400e-1 5.078417342513e-1 1.772816502260e-1 5.047692431748e-1 4.756369057727e-2 3.336011854132e-2 2.355699186805e-3 3.305598901948e-2 4.732936373531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993249878814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805253019527e-1 5.167132749671e-1 4.544517176267e-1 7.563478039767e-1 4.364096603636e-1 4.974536797314e-1 1.801211177709e-1 5.093225552157e-1 4.724788342699e-2 3.145615411401e-2 3.334744963483e-3 3.323032820310e-2 4.663565650170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010224344491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958650585105e-1 5.096579190214e-1 4.455355058656e-1 7.436242276564e-1 4.682634167992e-1 5.084664443914e-1 1.883643957109e-1 4.882526658102e-1 4.735904197027e-2 3.333983508395e-2 6.310217322164e-3 2.794298412854e-2 4.724263222084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979010806553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.764947296289e-1 5.944010477951e-1 3.780525716366e-1 5.804742678770e-1 3.896353759721e-1 5.531658874257e-1 2.970306678370e-1 5.219027570046e-1 5.082462019774e-2 6.321958149008e-2 6.187427557491e-2 5.773416964762e-2 5.420085446613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014396149372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924576461325e-1 5.104658764393e-1 4.575834985413e-1 7.569351423937e-1 4.441877204555e-1 4.879292597965e-1 1.802309353331e-1 5.217600528216e-1 4.667699776213e-2 2.659118021554e-2 4.460376745113e-3 3.626830828060e-2 4.884915445518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998931360409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733169970255e-1 5.197027365573e-1 4.431471662537e-1 7.603934513128e-1 4.393999591074e-1 5.087216413748e-1 1.806812272504e-1 5.073382171333e-1 4.825098901099e-2 3.393500109697e-2 2.388709182101e-3 3.471198174855e-2 4.694328335555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992629683489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747692139399e-1 5.205619659107e-1 4.411390791059e-1 7.521281813831e-1 4.414248008701e-1 5.135228610835e-1 1.757068518948e-1 5.100499904963e-1 4.812574768957e-2 3.317040736995e-2 1.910451822564e-3 3.288312170804e-2 4.723701021451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000057423942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767467163944e-1 5.181353965573e-1 4.452311043371e-1 7.593668175172e-1 4.426777584957e-1 5.052089420587e-1 1.797947046999e-1 5.091937907472e-1 4.722504096998e-2 3.269218852826e-2 2.495615294284e-3 3.343688006860e-2 4.785246827366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998511456456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762307166216e-1 5.191885558849e-1 4.530036573731e-1 7.508641983094e-1 4.394620566238e-1 5.006271047565e-1 1.789303517074e-1 5.130047679350e-1 4.733659012859e-2 3.338328045666e-2 2.745690248990e-3 3.636135181744e-2 4.737313459263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020057795706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019280056269e-1 5.042357109783e-1 4.737068609333e-1 7.726847276684e-1 4.500472952764e-1 4.672514278146e-1 1.747863287133e-1 5.156307525352e-1 4.548952469912e-2 2.569037548058e-2 4.411310266103e-3 3.524428709681e-2 4.895118861668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994654382234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785253277602e-1 5.191879295683e-1 4.378273436555e-1 7.507012673342e-1 4.486394588148e-1 5.070366877780e-1 1.787113855822e-1 5.087184659803e-1 4.630941202510e-2 3.287506240522e-2 2.724329108460e-3 3.451688478509e-2 4.888082743654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993226503153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795909956239e-1 5.176849649513e-1 4.442957291652e-1 7.591684309381e-1 4.379872468220e-1 5.095213175280e-1 1.730713547437e-1 5.102649886814e-1 4.805949014390e-2 3.214816176973e-2 2.003237707053e-3 3.265673095501e-2 4.677385412319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998958739353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758846632132e-1 5.188006611158e-1 4.484749295857e-1 7.531891397079e-1 4.366080849754e-1 5.082937958354e-1 1.786138841464e-1 5.135411913025e-1 4.816555214918e-2 3.281287841716e-2 2.145924736060e-3 3.534490445500e-2 4.708312971325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996658782017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749756604734e-1 5.199313728042e-1 4.359054925747e-1 7.581477456898e-1 4.433517610120e-1 5.127630457591e-1 1.750966719399e-1 5.129174210575e-1 4.753381456327e-2 3.310828944204e-2 1.704380106996e-3 3.336556494792e-2 4.785756164575e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.012252706050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241311006248e0 3.868197479815e-1 1.200995823755e0 1.130304497594e0 1.883128663556e0 1.279667010583e-1 7.027088135595e-2 -7.528050419913e-2 5.070532887325e-3 1.694410441749e-2 1.196771243285e-2 9.455016950362e-3 3.298522012225e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000227866092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227296391003e0 3.941999113634e-1 1.706150645770e0 1.120980113571e0 1.369335727534e0 -1.977719659720e-2 7.333875103391e-2 8.227252679454e-2 3.782961782366e-3 1.113339512011e-2 1.226809350209e-2 1.465940605960e-2 4.587139156070e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.018281507098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.261593401835e0 3.756874256568e-1 1.718071924849e0 1.124424597801e0 1.388039212269e0 -2.819947466022e-2 6.334820970258e-2 7.030953790707e-2 3.606801831444e-3 1.070003119879e-2 1.210744232790e-2 1.420176738218e-2 4.390628997671e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.023779553468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.261769820282e0 3.761571078281e-1 1.201964813968e0 1.132870764300e0 1.894972311049e0 1.222056569621e-1 6.683181337198e-2 -7.989106657924e-2 5.175708138018e-3 1.693013006437e-2 1.226396333972e-2 9.296871051503e-3 3.231659693081e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989153685728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218336569592e0 3.992914579027e-1 1.676136910275e0 1.164156920838e0 1.324482774002e0 -6.776830635288e-3 6.881647038922e-2 9.607059944586e-2 4.548428035095e-3 1.121005317339e-2 1.308478331458e-2 1.465822368933e-2 5.137325705638e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016513197231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.262087469529e0 3.739708430877e-1 1.672016797008e0 1.165834142008e0 1.389134973949e0 -2.500951945278e-2 6.135571044350e-2 7.203727958821e-2 3.954519025123e-3 1.157089710419e-2 1.116974056024e-2 1.385486634226e-2 4.535478038866e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988501444607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221701449405e0 3.981611639242e-1 1.171237474832e0 1.134492809327e0 1.866896002023e0 1.393815370885e-1 7.603339729947e-2 -6.593219581394e-2 4.726236765171e-3 1.674621900231e-2 1.228901552623e-2 9.228475970790e-3 3.539859257924e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016573205046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.255517629262e0 3.807048832554e-1 1.686728566558e0 1.114078498932e0 1.421075735752e0 -1.944622051783e-2 7.246692543760e-2 5.934749234487e-2 3.458511311434e-3 1.114263752118e-2 1.146012805768e-2 1.536738758975e-2 4.671029542371e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970814881519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195205378411e0 4.128207157821e-1 1.171485376078e0 1.103142724179e0 1.846290831618e0 1.634714175626e-1 8.421565233141e-2 -5.543984805711e-2 5.471108354610e-3 1.692393898358e-2 1.385236790488e-2 9.525708939374e-3 3.849509430729e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009863179706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.251138121658e0 3.831139646348e-1 1.677126275493e0 1.116164860548e0 1.406697372754e0 -1.539662391625e-2 7.502847540479e-2 6.820963036939e-2 3.838173677731e-3 1.128573459431e-2 1.212389977509e-2 1.547886032309e-2 5.054434390542e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994936320791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230859343089e0 3.940206757477e-1 1.704864550044e0 1.107811212840e0 1.370678366721e0 -1.673304297245e-2 7.340741732854e-2 8.278830857430e-2 3.864050914743e-3 1.106239002641e-2 1.259482707495e-2 1.499498016095e-2 4.723241241994e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972543301826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186800552823e0 4.164705670463e-1 1.689187103884e0 1.117156492837e0 1.335325598110e0 -5.891838175145e-3 7.999683218368e-2 1.049203684240e-1 4.046186278032e-3 1.147756744329e-2 1.323863567014e-2 1.513282927420e-2 4.682406026891e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978520831694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206441796168e0 4.066459012392e-1 1.686344178715e0 1.107056342405e0 1.351878449085e0 -7.713922660894e-3 7.943945271381e-2 9.970209165912e-2 4.247592165926e-3 1.131963853177e-2 1.314861378277e-2 1.499599619773e-2 5.014701691786e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975724829097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207320736445e0 4.071242117099e-1 1.691388779970e0 1.110184990608e0 1.336253761060e0 -7.289298436678e-3 8.067196575946e-2 1.016296269977e-1 4.049107677720e-3 1.128133314657e-2 1.322226897050e-2 1.509893071739e-2 4.788414471037e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000123873195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237034643880e0 3.897616574595e-1 1.692450615212e0 1.139562392748e0 1.352985913938e0 -1.385776760430e-2 7.217144018284e-2 8.305261875114e-2 3.912726877254e-3 1.098049734228e-2 1.276764716806e-2 1.460060728145e-2 4.700879958832e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991170731238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225645520642e0 3.957978922993e-1 1.186441641546e0 1.120884812150e0 1.859023461732e0 1.421936988498e-1 7.782481232257e-2 -6.406057060874e-2 5.247927916397e-3 1.655282594952e-2 1.264607174046e-2 9.292178359497e-3 3.680458339447e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.168236047242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.433566351010e0 2.631590439680e-1 1.556595847152e0 1.167649600868e0 1.891769132639e0 -7.772813606917e-2 4.124848462468e-2 -1.409181684157e-1 1.937719250053e-3 1.155363261914e-2 1.013989908994e-2 8.054228229102e-3 1.208412276086e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961293340883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175535601431e0 4.229253609255e-1 1.679877003458e0 1.107371540112e0 1.333211381105e0 -2.220073270030e-3 8.793708133549e-2 1.077860413070e-1 4.284726918090e-3 1.175252431695e-2 1.260054425352e-2 1.536375289664e-2 4.867856093837e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.395769099283e-2" y3="-2.526939933094e-2" z3="9.484538104897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.195286703891e0" y3="6.751766579336e-1" z3="8.888472158165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168856240194e0" y3="2.118215810934e0" z3="-1.715636098158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.404404319977e-2" y3="2.875710729236e0" z3="1.048882031195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517171078765e0" y3="-5.531044266103e-3" z3="1.231697191763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268041799466e0" y3="7.009475570588e-1" z3="-1.337141652510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277553097840e0" y3="2.172398092254e0" z3="-5.406262586557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517346806671e0" y3="2.850905699671e0" z3="2.477426772241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958727446693e0" y3="-4.593058001655e-3" z3="1.558871303437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714161650390e0" y3="7.014113625735e-1" z3="1.528489710100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693457651195e0" y3="2.128662421219e0" z3="1.866250806522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920696707869e0" y3="2.853002319041e0" z3="-5.308397272364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385166364226e0" y3="-2.887344895445e-2" z3="4.223020728923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.188919296794e0" y3="6.697487296098e-1" z3="8.520048711209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218712475559e0" y3="2.111117892244e0" z3="-1.697916199898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441671865897e0" y3="2.845622378143e0" z3="1.096383159762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881888264422e0" y3="-1.613260439375e-2" z3="1.523370987634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651534826902e0" y3="7.148831183055e-1" z3="-2.208977630652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635008922066e0" y3="2.140220888351e0" z3="1.764532600610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851478464991e0" y3="2.839731040712e0" z3="3.612048113527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229488030466e1" y3="-2.279746125510e-2" z3="2.110433275152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106269715963e1" y3="6.889022257421e-1" z3="2.564348249206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106878425483e1" y3="2.135928913823e0" z3="3.252212428934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225948168675e1" y3="2.855613944239e0" z3="2.271777289658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472195642907e1" y3="1.049118029811e-2" z3="3.864328319490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351251880117e1" y3="6.781772166025e-1" z3="1.581948920339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349504349821e1" y3="2.134599441602e0" z3="-6.277251831128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475948486514e1" y3="2.892665244273e0" z3="-4.956160382677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724756390982e1" y3="5.867156970791e-3" z3="-2.120485348570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595487143128e1" y3="7.605187435268e-1" z3="-1.908805471512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599781704895e1" y3="2.168221874468e0" z3="1.502083503924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719441235487e1" y3="2.838004685729e0" z3="2.288342627610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969062854943e1" y3="1.131922259492e-2" z3="1.189260040337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846094097355e1" y3="7.403350250891e-1" z3="9.146017041131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842319455837e1" y3="2.109461067238e0" z3="1.691476306645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964442801635e1" y3="2.859319447310e0" z3="-8.867848217274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746343896154e-2" y3="4.249315196062e0" z3="1.960992374448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227279160337e0" y3="4.968736109999e0" z3="1.978721465501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218083757699e0" y3="6.390016635712e0" z3="2.554204381518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.702348925512e-3" y3="7.090456162234e0" z3="2.236837235255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499475749984e0" y3="4.264434388367e0" z3="3.230319895437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263164456184e0" y3="4.969947698037e0" z3="2.638965942853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238894088066e0" y3="6.371377019823e0" z3="2.492306120283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463457204173e0" y3="7.110763904962e0" z3="2.857870631206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944881174511e0" y3="4.280245768158e0" z3="2.387024217805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724030823127e0" y3="4.978432414610e0" z3="3.467381148900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717842966964e0" y3="6.396966452524e0" z3="2.896656303402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918208610451e0" y3="7.074210261652e0" z3="1.340806448703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400245333489e0" y3="4.244804504733e0" z3="2.107178068406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163394348610e0" y3="4.957401954681e0" z3="2.338555423283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159241265734e0" y3="6.378404674342e0" z3="1.980030094582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382073917803e0" y3="7.051698024412e0" z3="9.824103735247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839613244808e0" y3="4.260860978308e0" z3="3.656772591322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618105164446e0" y3="4.961253670535e0" z3="2.956920312015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606242087348e0" y3="6.369964338829e0" z3="1.938739046674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833494775329e0" y3="7.072393275655e0" z3="1.517308841383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228129797074e1" y3="4.268815489579e0" z3="2.725704523646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106284042630e1" y3="4.978177076872e0" z3="3.340559450677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104058550601e1" y3="6.398035035632e0" z3="2.572086275698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228712595328e1" y3="7.121217046988e0" z3="2.676160577523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475204141517e1" y3="4.313023598534e0" z3="2.240955319064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352487328163e1" y3="4.992278595678e0" z3="2.791839110089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352508256083e1" y3="6.399888999224e0" z3="3.383617309867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476290982135e1" y3="7.096870882983e0" z3="3.170410544306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722046158623e1" y3="4.274964570427e0" z3="1.929792741370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597879122854e1" y3="4.992859249533e0" z3="2.125465978001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596857124051e1" y3="6.389722725731e0" z3="1.871990305824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717885610991e1" y3="7.139028690949e0" z3="-1.157849054281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967452740907e1" y3="4.284538862824e0" z3="1.679664596307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843303435528e1" y3="4.956716864697e0" z3="1.312984087092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847375441202e1" y3="6.392096287962e0" z3="-1.258023616959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968896513894e1" y3="7.117189698988e0" z3="1.703797414617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.931896043780e-2" y3="8.490210855525e0" z3="1.166446984352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229611189119e0" y3="9.222782352374e0" z3="1.753963116450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225293054199e0" y3="1.065718427053e1" z3="1.801066963143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.932286535879e-2" y3="1.138534639738e1" z3="8.783895654205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442815093831e0" y3="8.488073961686e0" z3="2.013103492380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214022571590e0" y3="9.193630525115e0" z3="-9.042130488859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236126649365e0" y3="1.067668514430e1" z3="-1.474532526731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487879031457e0" y3="1.137153476672e1" z3="2.057201091999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899995317894e0" y3="8.495797907737e0" z3="-1.966773933610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658130403253e0" y3="9.240034531726e0" z3="-7.083526370880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679273492741e0" y3="1.067243745328e1" z3="2.130240976179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909835246522e0" y3="1.135288159271e1" z3="2.458562755745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408090922548e0" y3="8.480557825732e0" z3="-1.574055351253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157772978596e0" y3="9.240922120985e0" z3="-2.560146113718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137082731917e0" y3="1.066150950783e1" z3="6.673213642040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.340049838158e0" y3="1.133153148271e1" z3="1.821774644022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817657827820e0" y3="8.498941126883e0" z3="-1.159454256487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597759205633e0" y3="9.236189771165e0" z3="1.168467051703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587531983277e0" y3="1.060890735593e1" z3="1.815910641534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833370967008e0" y3="1.131892005480e1" z3="2.217912055417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230561045111e1" y3="8.485107490604e0" z3="1.176580020774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109613116154e1" y3="9.233778822595e0" z3="-1.747819842784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106803822918e1" y3="1.066689390670e1" z3="9.824114045576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227752055427e1" y3="1.135345399109e1" z3="1.056887962104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479324660828e1" y3="8.512619504810e0" z3="2.200698112613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355445790097e1" y3="9.171949341684e0" z3="-8.607049306876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353793278630e1" y3="1.067924363329e1" z3="-1.637753225487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478172734775e1" y3="1.140304236687e1" z3="7.727235053027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721311896592e1" y3="8.560510039982e0" z3="1.838076347170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598329430721e1" y3="9.249972647469e0" z3="2.143915507641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598877161818e1" y3="1.068355563781e1" z3="1.318404302402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722639763536e1" y3="1.137217796793e1" z3="1.045088984472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965924252022e1" y3="8.517396241728e0" z3="2.094403210866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842485972848e1" y3="9.236946559765e0" z3="2.345022000447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843199592752e1" y3="1.067491822143e1" z3="2.448959369343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968226758807e1" y3="1.137095202231e1" z3="2.441217034563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.105788717117e-3" y3="1.275403218396e1" z3="8.996963275846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192301353963e0" y3="1.349875302628e1" z3="2.001591811823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215209161450e0" y3="1.489679438653e1" z3="1.150186226862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.874711272276e-3" y3="1.561938654003e1" z3="-2.654498695942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503208402169e0" y3="1.276191905400e1" z3="2.203461395141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266390339997e0" y3="1.345751698640e1" z3="-1.210587227815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283704374993e0" y3="1.488589556840e1" z3="-2.169600555889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494057032693e0" y3="1.562938782108e1" z3="1.679420588110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917134269012e0" y3="1.276863158523e1" z3="3.400647188306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696586187492e0" y3="1.348216208016e1" z3="3.162076845669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694930069844e0" y3="1.491524355903e1" z3="2.998990103287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928040956827e0" y3="1.562097070374e1" z3="2.773549486426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362333819981e0" y3="1.275121774585e1" z3="3.135669070560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144762038462e0" y3="1.347578263096e1" z3="3.272153854854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152828931004e0" y3="1.488915225598e1" z3="2.849180082614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381214188890e0" y3="1.556330205513e1" z3="2.072721041895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831432347660e0" y3="1.272341717513e1" z3="2.842679934351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587609206645e0" y3="1.344369604038e1" z3="3.240035747300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565878442728e0" y3="1.484202220006e1" z3="2.497039044712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.800258229500e0" y3="1.554003907234e1" z3="-1.399284573323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229725651087e1" y3="1.274563457703e1" z3="2.534044483334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106496099474e1" y3="1.339341395481e1" z3="3.095904463346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108972277563e1" y3="1.481359963081e1" z3="-2.473488369266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232506972111e1" y3="1.556405755237e1" z3="1.348119795429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475004782483e1" y3="1.281012255910e1" z3="1.008330817805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353945903117e1" y3="1.348035479903e1" z3="2.143532010288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352538454963e1" y3="1.491660947265e1" z3="2.334898041810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477334825072e1" y3="1.564747906748e1" z3="2.568138104894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726176766594e1" y3="1.282894756057e1" z3="-1.017209896946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597401577407e1" y3="1.358787743342e1" z3="-8.992339061134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600041433292e1" y3="1.497367274848e1" z3="3.174844230595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722677242267e1" y3="1.563166480273e1" z3="2.958706136645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969680126126e1" y3="1.278899512647e1" z3="2.653433813493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849456022820e1" y3="1.351468988712e1" z3="2.239506793359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847366223726e1" y3="1.491064871631e1" z3="2.623486239733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969916076932e1" y3="1.561287585119e1" z3="2.014870981957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.823960504892e-3" y3="1.708443789719e1" z3="-2.146072418101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228342350959e0" y3="1.776338499252e1" z3="1.023479551664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219213305089e0" y3="1.916317340669e1" z3="1.395387338832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587627692865e-2" y3="1.985064943322e1" z3="1.104912118394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475758586732e0" y3="1.703063145157e1" z3="2.105392500832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266146997309e0" y3="1.776002906414e1" z3="4.697032716848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263852190547e0" y3="1.913736821746e1" z3="9.745299428152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498657021078e0" y3="1.985826853297e1" z3="1.632577589219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930018184323e0" y3="1.701109008941e1" z3="1.589942024116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721712201497e0" y3="1.772754945301e1" z3="2.327417376443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719179616389e0" y3="1.914747486517e1" z3="1.704097331805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955632483631e0" y3="1.985180123043e1" z3="1.123260855800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422837931014e0" y3="1.697032443721e1" z3="-1.719351781098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141019777284e0" y3="1.771899775326e1" z3="-2.094273258011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167481507063e0" y3="1.915600016852e1" z3="-2.117015958110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382119789194e0" y3="1.983277971591e1" z3="-8.712635371629e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852344757763e0" y3="1.700662557512e1" z3="-1.873705101885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660590014189e0" y3="1.772431578818e1" z3="2.507361726462e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633789632083e0" y3="1.911853959850e1" z3="5.083648651631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859977550811e0" y3="1.983526021332e1" z3="9.903599601810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229670978393e1" y3="1.697693649716e1" z3="-1.857178786556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105568427371e1" y3="1.770191937079e1" z3="1.306402944692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107320395370e1" y3="1.910669100867e1" z3="6.958973899139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230492592591e1" y3="1.983475234533e1" z3="6.865764788133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479755774486e1" y3="1.703374260991e1" z3="1.273951004911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357506820175e1" y3="1.773708825698e1" z3="-2.273649898956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354182759698e1" y3="1.917887231736e1" z3="-2.175383644268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475587079977e1" y3="1.986907830892e1" z3="9.168869412162e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722953962037e1" y3="1.704307899630e1" z3="2.740601283330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600483726691e1" y3="1.774378912274e1" z3="1.850723412134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600621773285e1" y3="1.915754060899e1" z3="4.609957717010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721268903412e1" y3="1.984129548304e1" z3="1.498474007147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968927996257e1" y3="1.704514018703e1" z3="1.754089794441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845894920526e1" y3="1.774754877048e1" z3="2.116045856185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844214208904e1" y3="1.915319437232e1" z3="1.323588923351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967067002906e1" y3="1.987195487679e1" z3="1.372474241743e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.225002786574e-2" y3="1.638813831129e1" z3="-1.504305477413e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.765922513382e0" y3="1.725514772459e1" z3="-1.441925636496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293495082746e1" y3="1.729806374612e1" z3="-1.456624539730e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367407464747e0" y3="1.412301936485e1" z3="-1.477789934384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042249094466e1" y3="1.501109141664e1" z3="-1.340526179292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663410403765e1" y3="1.339591579928e1" z3="-1.338987178026e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297956977194e0" y3="9.926434930106e0" z3="-1.385884582496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.836725307145e0" y3="8.853605371155e0" z3="-1.491247405159e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356761074867e1" y3="9.888664855874e0" z3="-1.373846844660e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.150513824709e0" y3="8.889526106692e0" z3="-1.414318308991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043272145054e1" y3="8.871777712544e0" z3="-1.401747683853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783970034963e1" y3="6.791757900449e0" z3="-1.377548873965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867693779194e0" y3="2.507061988684e0" z3="-1.372175353825e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.508734172200e0" y3="2.515628783203e0" z3="-1.356222365564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413351953297e1" y3="2.507867210704e0" z3="-1.335265496916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291139471001e0" y3="1.460422695416e0" z3="-1.371248397204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.728359883592e0" y3="1.051248269941e0" z3="-1.583933359502e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661455091299e1" y3="4.611128888123e-1" z3="-1.455402973690e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.014,-.0253,.0948;-1.1953,.6752,.0889;-1.1689,2.1182,-.1716;.034,2.8757,.1049;2.5172,-.0055,.1232;1.268,.7009,-.1337;1.2776,2.1724,-.0541;2.5173,2.8509,.2477;4.9587,-.0046,.1559;3.7142,.7014,.1528;3.6935,2.1287,.1866;4.9207,2.853,-.0531;7.3852,-.0289,.0422;6.1889,.6697,.0852;6.2187,2.1111,-.1698;7.4417,2.8456,.1096;9.8819,-.0161,.1523;8.6515,.7149,-.2209;8.635,2.1402,.1765;9.8515,2.8397,.3612;12.2949,-.0228,.211;11.0627,.6889,.2564;11.0688,2.1359,.3252;12.2595,2.8556,.2272;14.722,.0105,.0386;13.5125,.6782,.1582;13.495,2.1346,-.0628;14.7595,2.8927,-.0496;17.2476,.0059,-.212;15.9549,.7605,-.1909;15.9978,2.1682,.1502;17.1944,2.838,.2288;19.6906,.0113,.1189;18.4609,.7403,.0915;18.4232,2.1095,.1691;19.6444,2.8593,-.0887;.0175,4.2493,.1961;-1.2273,4.9687,.1979;-1.2181,6.39,.2554;.0017,7.0905,.2237;2.4995,4.2644,.323;1.2632,4.9699,.2639;1.2389,6.3714,.2492;2.4635,7.1108,.2858;4.9449,4.2802,.2387;3.724,4.9784,.3467;3.7178,6.397,.2897;4.9182,7.0742,.1341;7.4002,4.2448,.2107;6.1634,4.9574,.2339;6.1592,6.3784,.198;7.3821,7.0517,.0982;9.8396,4.2609,.3657;8.6181,4.9613,.2957;8.6062,6.37,.1939;9.8335,7.0724,.1517;12.2813,4.2688,.2726;11.0628,4.9782,.3341;11.0406,6.398,.2572;12.2871,7.1212,.2676;14.752,4.313,.2241;13.5249,4.9923,.2792;13.5251,6.3999,.3384;14.7629,7.0969,.317;17.2205,4.275,.193;15.9788,4.9929,.2125;15.9686,6.3897,.1872;17.1789,7.139,-.1158;19.6745,4.2845,.168;18.433,4.9567,.1313;18.4738,6.3921,-.1258;19.689,7.1172,.1704;-.0393,8.4902,.1166;-1.2296,9.2228,.1754;-1.2253,10.6572,.1801;-.0193,11.3853,.0878;2.4428,8.4881,.2013;1.214,9.1936,-.0904;1.2361,10.6767,-.1475;2.4879,11.3715,.2057;4.9,8.4958,-.1967;3.6581,9.24,-.0708;3.6793,10.6724,.213;4.9098,11.3529,.2459;7.4081,8.4806,-.1574;6.1578,9.2409,-.256;6.1371,10.6615,.0667;7.34,11.3315,.1822;9.8177,8.4989,-.1159;8.5978,9.2362,.1168;8.5875,10.6089,.1816;9.8334,11.3189,.2218;12.3056,8.4851,.1177;11.0961,9.2338,-.1748;11.068,10.6669,.0982;12.2775,11.3535,.1057;14.7932,8.5126,.2201;13.5545,9.1719,-.0861;13.5379,10.6792,-.1638;14.7817,11.403,.0773;17.2131,8.5605,.1838;15.9833,9.25,.2144;15.9888,10.6836,.1318;17.2264,11.3722,.1045;19.6592,8.5174,.2094;18.4249,9.2369,.2345;18.432,10.6749,.2449;19.6823,11.371,.2441;.0031,12.754,.09;-1.1923,13.4988,.2002;-1.2152,14.8968,.115;-.0039,15.6194,-.2654;2.5032,12.7619,.2203;1.2664,13.4575,-.1211;1.2837,14.8859,-.217;2.4941,15.6294,.1679;4.9171,12.7686,.3401;3.6966,13.4822,.3162;3.6949,14.9152,.2999;4.928,15.621,.2774;7.3623,12.7512,.3136;6.1448,13.4758,.3272;6.1528,14.8892,.2849;7.3812,15.5633,.2073;9.8314,12.7234,.2843;8.5876,13.4437,.324;8.5659,14.842,.2497;9.8003,15.54,-.1399;12.2973,12.7456,.2534;11.065,13.3934,.3096;11.0897,14.8136,-.0247;12.3251,15.5641,.1348;14.75,12.8101,.1008;13.5395,13.4804,.2144;13.5254,14.9166,.2335;14.7733,15.6475,.2568;17.2618,12.8289,-.1017;15.974,13.5879,-.0899;16.0004,14.9737,.3175;17.2268,15.6317,.2959;19.6968,12.789,.2653;18.4946,13.5147,.224;18.4737,14.9106,.2623;19.6992,15.6129,.2015;.0048,17.0844,-.2146;-1.2283,17.7634,.1023;-1.2192,19.1632,.1395;.0159,19.8506,.1105;2.4758,17.0306,.2105;1.2661,17.76,.047;1.2639,19.1374,.0975;2.4987,19.8583,.1633;4.93,17.0111,.159;3.7217,17.7275,.2327;3.7192,19.1475,.1704;4.9556,19.8518,.1123;7.4228,16.9703,-.1719;6.141,17.719,-.2094;6.1675,19.156,-.0212;7.3821,19.8328,-.0087;9.8523,17.0066,-.0187;8.6606,17.7243,.0025;8.6338,19.1185,.0051;9.86,19.8353,.099;12.2967,16.9769,-.1857;11.0557,17.7019,.0131;11.0732,19.1067,.0696;12.3049,19.8348,.0687;14.7976,17.0337,.1274;13.5751,17.7371,-.2274;13.5418,19.1789,-.0218;14.7559,19.8691,.0092;17.2295,17.0431,.2741;16.0048,17.7438,.1851;16.0062,19.1575,.0461;17.2127,19.8413,.015;19.6893,17.0451,.1754;18.4589,17.7475,.2116;18.4421,19.1532,.1324;19.6707,19.872,.1372;-.0923,16.3881,-1.5043;6.7659,17.2551,-1.4419;12.935,17.2981,-1.4566;1.3674,14.123,-1.4778;10.4225,15.0111,-1.3405;16.6341,13.3959,-1.339;1.298,9.9264,-1.3859;6.8367,8.8536,-1.4912;13.5676,9.8887,-1.3738;4.1505,8.8895,-1.4143;10.4327,8.8718,-1.4017;17.8397,6.7918,-1.3775;-1.8677,2.5071,-1.3722;5.5087,2.5156,-1.3562;14.1335,2.5079,-1.3353;1.2911,1.4604,-1.3712;8.7284,1.0512,-1.5839;16.6146,.4611,-1.4554;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="62">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.395769099283e-2" y3="-2.526939933094e-2" z3="9.484538104897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.195286703891e0" y3="6.751766579336e-1" z3="8.888472158165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168856240194e0" y3="2.118215810934e0" z3="-1.715636098158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.404404319977e-2" y3="2.875710729236e0" z3="1.048882031195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517171078765e0" y3="-5.531044266103e-3" z3="1.231697191763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268041799466e0" y3="7.009475570588e-1" z3="-1.337141652510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277553097840e0" y3="2.172398092254e0" z3="-5.406262586557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517346806671e0" y3="2.850905699671e0" z3="2.477426772241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958727446693e0" y3="-4.593058001655e-3" z3="1.558871303437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714161650390e0" y3="7.014113625735e-1" z3="1.528489710100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693457651195e0" y3="2.128662421219e0" z3="1.866250806522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920696707869e0" y3="2.853002319041e0" z3="-5.308397272364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385166364226e0" y3="-2.887344895445e-2" z3="4.223020728923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.188919296794e0" y3="6.697487296098e-1" z3="8.520048711209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218712475559e0" y3="2.111117892244e0" z3="-1.697916199898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441671865897e0" y3="2.845622378143e0" z3="1.096383159762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881888264422e0" y3="-1.613260439375e-2" z3="1.523370987634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651534826902e0" y3="7.148831183055e-1" z3="-2.208977630652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635008922066e0" y3="2.140220888351e0" z3="1.764532600610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851478464991e0" y3="2.839731040712e0" z3="3.612048113527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229488030466e1" y3="-2.279746125510e-2" z3="2.110433275152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106269715963e1" y3="6.889022257421e-1" z3="2.564348249206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106878425483e1" y3="2.135928913823e0" z3="3.252212428934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225948168675e1" y3="2.855613944239e0" z3="2.271777289658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472195642907e1" y3="1.049118029811e-2" z3="3.864328319490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351251880117e1" y3="6.781772166025e-1" z3="1.581948920339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349504349821e1" y3="2.134599441602e0" z3="-6.277251831128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475948486514e1" y3="2.892665244273e0" z3="-4.956160382677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724756390982e1" y3="5.867156970791e-3" z3="-2.120485348570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595487143128e1" y3="7.605187435268e-1" z3="-1.908805471512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599781704895e1" y3="2.168221874468e0" z3="1.502083503924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719441235487e1" y3="2.838004685729e0" z3="2.288342627610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969062854943e1" y3="1.131922259492e-2" z3="1.189260040337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846094097355e1" y3="7.403350250891e-1" z3="9.146017041131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842319455837e1" y3="2.109461067238e0" z3="1.691476306645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964442801635e1" y3="2.859319447310e0" z3="-8.867848217274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746343896154e-2" y3="4.249315196062e0" z3="1.960992374448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227279160337e0" y3="4.968736109999e0" z3="1.978721465501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218083757699e0" y3="6.390016635712e0" z3="2.554204381518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.702348925512e-3" y3="7.090456162234e0" z3="2.236837235255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499475749984e0" y3="4.264434388367e0" z3="3.230319895437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263164456184e0" y3="4.969947698037e0" z3="2.638965942853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238894088066e0" y3="6.371377019823e0" z3="2.492306120283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463457204173e0" y3="7.110763904962e0" z3="2.857870631206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944881174511e0" y3="4.280245768158e0" z3="2.387024217805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724030823127e0" y3="4.978432414610e0" z3="3.467381148900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717842966964e0" y3="6.396966452524e0" z3="2.896656303402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918208610451e0" y3="7.074210261652e0" z3="1.340806448703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400245333489e0" y3="4.244804504733e0" z3="2.107178068406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163394348610e0" y3="4.957401954681e0" z3="2.338555423283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159241265734e0" y3="6.378404674342e0" z3="1.980030094582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382073917803e0" y3="7.051698024412e0" z3="9.824103735247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839613244808e0" y3="4.260860978308e0" z3="3.656772591322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618105164446e0" y3="4.961253670535e0" z3="2.956920312015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606242087348e0" y3="6.369964338829e0" z3="1.938739046674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833494775329e0" y3="7.072393275655e0" z3="1.517308841383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228129797074e1" y3="4.268815489579e0" z3="2.725704523646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106284042630e1" y3="4.978177076872e0" z3="3.340559450677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104058550601e1" y3="6.398035035632e0" z3="2.572086275698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228712595328e1" y3="7.121217046988e0" z3="2.676160577523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475204141517e1" y3="4.313023598534e0" z3="2.240955319064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352487328163e1" y3="4.992278595678e0" z3="2.791839110089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352508256083e1" y3="6.399888999224e0" z3="3.383617309867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476290982135e1" y3="7.096870882983e0" z3="3.170410544306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722046158623e1" y3="4.274964570427e0" z3="1.929792741370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597879122854e1" y3="4.992859249533e0" z3="2.125465978001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596857124051e1" y3="6.389722725731e0" z3="1.871990305824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717885610991e1" y3="7.139028690949e0" z3="-1.157849054281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967452740907e1" y3="4.284538862824e0" z3="1.679664596307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843303435528e1" y3="4.956716864697e0" z3="1.312984087092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847375441202e1" y3="6.392096287962e0" z3="-1.258023616959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968896513894e1" y3="7.117189698988e0" z3="1.703797414617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.931896043780e-2" y3="8.490210855525e0" z3="1.166446984352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229611189119e0" y3="9.222782352374e0" z3="1.753963116450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225293054199e0" y3="1.065718427053e1" z3="1.801066963143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.932286535879e-2" y3="1.138534639738e1" z3="8.783895654205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442815093831e0" y3="8.488073961686e0" z3="2.013103492380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214022571590e0" y3="9.193630525115e0" z3="-9.042130488859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236126649365e0" y3="1.067668514430e1" z3="-1.474532526731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487879031457e0" y3="1.137153476672e1" z3="2.057201091999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899995317894e0" y3="8.495797907737e0" z3="-1.966773933610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.658130403253e0" y3="9.240034531726e0" z3="-7.083526370880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679273492741e0" y3="1.067243745328e1" z3="2.130240976179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909835246522e0" y3="1.135288159271e1" z3="2.458562755745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408090922548e0" y3="8.480557825732e0" z3="-1.574055351253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157772978596e0" y3="9.240922120985e0" z3="-2.560146113718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137082731917e0" y3="1.066150950783e1" z3="6.673213642040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.340049838158e0" y3="1.133153148271e1" z3="1.821774644022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817657827820e0" y3="8.498941126883e0" z3="-1.159454256487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597759205633e0" y3="9.236189771165e0" z3="1.168467051703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587531983277e0" y3="1.060890735593e1" z3="1.815910641534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833370967008e0" y3="1.131892005480e1" z3="2.217912055417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230561045111e1" y3="8.485107490604e0" z3="1.176580020774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109613116154e1" y3="9.233778822595e0" z3="-1.747819842784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106803822918e1" y3="1.066689390670e1" z3="9.824114045576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227752055427e1" y3="1.135345399109e1" z3="1.056887962104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479324660828e1" y3="8.512619504810e0" z3="2.200698112613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355445790097e1" y3="9.171949341684e0" z3="-8.607049306876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353793278630e1" y3="1.067924363329e1" z3="-1.637753225487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478172734775e1" y3="1.140304236687e1" z3="7.727235053027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721311896592e1" y3="8.560510039982e0" z3="1.838076347170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598329430721e1" y3="9.249972647469e0" z3="2.143915507641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598877161818e1" y3="1.068355563781e1" z3="1.318404302402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722639763536e1" y3="1.137217796793e1" z3="1.045088984472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965924252022e1" y3="8.517396241728e0" z3="2.094403210866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842485972848e1" y3="9.236946559765e0" z3="2.345022000447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843199592752e1" y3="1.067491822143e1" z3="2.448959369343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968226758807e1" y3="1.137095202231e1" z3="2.441217034563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.105788717117e-3" y3="1.275403218396e1" z3="8.996963275846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192301353963e0" y3="1.349875302628e1" z3="2.001591811823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215209161450e0" y3="1.489679438653e1" z3="1.150186226862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.874711272276e-3" y3="1.561938654003e1" z3="-2.654498695942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503208402169e0" y3="1.276191905400e1" z3="2.203461395141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266390339997e0" y3="1.345751698640e1" z3="-1.210587227815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283704374993e0" y3="1.488589556840e1" z3="-2.169600555889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494057032693e0" y3="1.562938782108e1" z3="1.679420588110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917134269012e0" y3="1.276863158523e1" z3="3.400647188306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696586187492e0" y3="1.348216208016e1" z3="3.162076845669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694930069844e0" y3="1.491524355903e1" z3="2.998990103287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928040956827e0" y3="1.562097070374e1" z3="2.773549486426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362333819981e0" y3="1.275121774585e1" z3="3.135669070560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144762038462e0" y3="1.347578263096e1" z3="3.272153854854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152828931004e0" y3="1.488915225598e1" z3="2.849180082614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381214188890e0" y3="1.556330205513e1" z3="2.072721041895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.831432347660e0" y3="1.272341717513e1" z3="2.842679934351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587609206645e0" y3="1.344369604038e1" z3="3.240035747300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.565878442728e0" y3="1.484202220006e1" z3="2.497039044712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.800258229500e0" y3="1.554003907234e1" z3="-1.399284573323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229725651087e1" y3="1.274563457703e1" z3="2.534044483334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106496099474e1" y3="1.339341395481e1" z3="3.095904463346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108972277563e1" y3="1.481359963081e1" z3="-2.473488369266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232506972111e1" y3="1.556405755237e1" z3="1.348119795429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475004782483e1" y3="1.281012255910e1" z3="1.008330817805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353945903117e1" y3="1.348035479903e1" z3="2.143532010288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352538454963e1" y3="1.491660947265e1" z3="2.334898041810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477334825072e1" y3="1.564747906748e1" z3="2.568138104894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726176766594e1" y3="1.282894756057e1" z3="-1.017209896946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597401577407e1" y3="1.358787743342e1" z3="-8.992339061134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600041433292e1" y3="1.497367274848e1" z3="3.174844230595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722677242267e1" y3="1.563166480273e1" z3="2.958706136645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969680126126e1" y3="1.278899512647e1" z3="2.653433813493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849456022820e1" y3="1.351468988712e1" z3="2.239506793359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847366223726e1" y3="1.491064871631e1" z3="2.623486239733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969916076932e1" y3="1.561287585119e1" z3="2.014870981957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.823960504892e-3" y3="1.708443789719e1" z3="-2.146072418101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228342350959e0" y3="1.776338499252e1" z3="1.023479551664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219213305089e0" y3="1.916317340669e1" z3="1.395387338832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.587627692865e-2" y3="1.985064943322e1" z3="1.104912118394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475758586732e0" y3="1.703063145157e1" z3="2.105392500832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266146997309e0" y3="1.776002906414e1" z3="4.697032716848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263852190547e0" y3="1.913736821746e1" z3="9.745299428152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498657021078e0" y3="1.985826853297e1" z3="1.632577589219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930018184323e0" y3="1.701109008941e1" z3="1.589942024116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721712201497e0" y3="1.772754945301e1" z3="2.327417376443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719179616389e0" y3="1.914747486517e1" z3="1.704097331805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955632483631e0" y3="1.985180123043e1" z3="1.123260855800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422837931014e0" y3="1.697032443721e1" z3="-1.719351781098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141019777284e0" y3="1.771899775326e1" z3="-2.094273258011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167481507063e0" y3="1.915600016852e1" z3="-2.117015958110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382119789194e0" y3="1.983277971591e1" z3="-8.712635371629e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852344757763e0" y3="1.700662557512e1" z3="-1.873705101885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660590014189e0" y3="1.772431578818e1" z3="2.507361726462e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633789632083e0" y3="1.911853959850e1" z3="5.083648651631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859977550811e0" y3="1.983526021332e1" z3="9.903599601810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229670978393e1" y3="1.697693649716e1" z3="-1.857178786556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105568427371e1" y3="1.770191937079e1" z3="1.306402944692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107320395370e1" y3="1.910669100867e1" z3="6.958973899139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230492592591e1" y3="1.983475234533e1" z3="6.865764788133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479755774486e1" y3="1.703374260991e1" z3="1.273951004911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357506820175e1" y3="1.773708825698e1" z3="-2.273649898956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354182759698e1" y3="1.917887231736e1" z3="-2.175383644268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475587079977e1" y3="1.986907830892e1" z3="9.168869412162e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722953962037e1" y3="1.704307899630e1" z3="2.740601283330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600483726691e1" y3="1.774378912274e1" z3="1.850723412134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600621773285e1" y3="1.915754060899e1" z3="4.609957717010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721268903412e1" y3="1.984129548304e1" z3="1.498474007147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968927996257e1" y3="1.704514018703e1" z3="1.754089794441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845894920526e1" y3="1.774754877048e1" z3="2.116045856185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844214208904e1" y3="1.915319437232e1" z3="1.323588923351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967067002906e1" y3="1.987195487679e1" z3="1.372474241743e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.225002786574e-2" y3="1.638813831129e1" z3="-1.504305477413e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.765922513382e0" y3="1.725514772459e1" z3="-1.441925636496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293495082746e1" y3="1.729806374612e1" z3="-1.456624539730e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367407464747e0" y3="1.412301936485e1" z3="-1.477789934384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042249094466e1" y3="1.501109141664e1" z3="-1.340526179292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663410403765e1" y3="1.339591579928e1" z3="-1.338987178026e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297956977194e0" y3="9.926434930106e0" z3="-1.385884582496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.836725307145e0" y3="8.853605371155e0" z3="-1.491247405159e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356761074867e1" y3="9.888664855874e0" z3="-1.373846844660e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.150513824709e0" y3="8.889526106692e0" z3="-1.414318308991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043272145054e1" y3="8.871777712544e0" z3="-1.401747683853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783970034963e1" y3="6.791757900449e0" z3="-1.377548873965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867693779194e0" y3="2.507061988684e0" z3="-1.372175353825e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.508734172200e0" y3="2.515628783203e0" z3="-1.356222365564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413351953297e1" y3="2.507867210704e0" z3="-1.335265496916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291139471001e0" y3="1.460422695416e0" z3="-1.371248397204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.728359883592e0" y3="1.051248269941e0" z3="-1.583933359502e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661455091299e1" y3="4.611128888123e-1" z3="-1.455402973690e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.014,-.0253,.0948;-1.1953,.6752,.0889;-1.1689,2.1182,-.1716;.034,2.8757,.1049;2.5172,-.0055,.1232;1.268,.7009,-.1337;1.2776,2.1724,-.0541;2.5173,2.8509,.2477;4.9587,-.0046,.1559;3.7142,.7014,.1528;3.6935,2.1287,.1866;4.9207,2.853,-.0531;7.3852,-.0289,.0422;6.1889,.6697,.0852;6.2187,2.1111,-.1698;7.4417,2.8456,.1096;9.8819,-.0161,.1523;8.6515,.7149,-.2209;8.635,2.1402,.1765;9.8515,2.8397,.3612;12.2949,-.0228,.211;11.0627,.6889,.2564;11.0688,2.1359,.3252;12.2595,2.8556,.2272;14.722,.0105,.0386;13.5125,.6782,.1582;13.495,2.1346,-.0628;14.7595,2.8927,-.0496;17.2476,.0059,-.212;15.9549,.7605,-.1909;15.9978,2.1682,.1502;17.1944,2.838,.2288;19.6906,.0113,.1189;18.4609,.7403,.0915;18.4232,2.1095,.1691;19.6444,2.8593,-.0887;.0175,4.2493,.1961;-1.2273,4.9687,.1979;-1.2181,6.39,.2554;.0017,7.0905,.2237;2.4995,4.2644,.323;1.2632,4.9699,.2639;1.2389,6.3714,.2492;2.4635,7.1108,.2858;4.9449,4.2802,.2387;3.724,4.9784,.3467;3.7178,6.397,.2897;4.9182,7.0742,.1341;7.4002,4.2448,.2107;6.1634,4.9574,.2339;6.1592,6.3784,.198;7.3821,7.0517,.0982;9.8396,4.2609,.3657;8.6181,4.9613,.2957;8.6062,6.37,.1939;9.8335,7.0724,.1517;12.2813,4.2688,.2726;11.0628,4.9782,.3341;11.0406,6.398,.2572;12.2871,7.1212,.2676;14.752,4.313,.2241;13.5249,4.9923,.2792;13.5251,6.3999,.3384;14.7629,7.0969,.317;17.2205,4.275,.193;15.9788,4.9929,.2125;15.9686,6.3897,.1872;17.1789,7.139,-.1158;19.6745,4.2845,.168;18.433,4.9567,.1313;18.4738,6.3921,-.1258;19.689,7.1172,.1704;-.0393,8.4902,.1166;-1.2296,9.2228,.1754;-1.2253,10.6572,.1801;-.0193,11.3853,.0878;2.4428,8.4881,.2013;1.214,9.1936,-.0904;1.2361,10.6767,-.1475;2.4879,11.3715,.2057;4.9,8.4958,-.1967;3.6581,9.24,-.0708;3.6793,10.6724,.213;4.9098,11.3529,.2459;7.4081,8.4806,-.1574;6.1578,9.2409,-.256;6.1371,10.6615,.0667;7.34,11.3315,.1822;9.8177,8.4989,-.1159;8.5978,9.2362,.1168;8.5875,10.6089,.1816;9.8334,11.3189,.2218;12.3056,8.4851,.1177;11.0961,9.2338,-.1748;11.068,10.6669,.0982;12.2775,11.3535,.1057;14.7932,8.5126,.2201;13.5545,9.1719,-.0861;13.5379,10.6792,-.1638;14.7817,11.403,.0773;17.2131,8.5605,.1838;15.9833,9.25,.2144;15.9888,10.6836,.1318;17.2264,11.3722,.1045;19.6592,8.5174,.2094;18.4249,9.2369,.2345;18.432,10.6749,.2449;19.6823,11.371,.2441;.0031,12.754,.09;-1.1923,13.4988,.2002;-1.2152,14.8968,.115;-.0039,15.6194,-.2654;2.5032,12.7619,.2203;1.2664,13.4575,-.1211;1.2837,14.8859,-.217;2.4941,15.6294,.1679;4.9171,12.7686,.3401;3.6966,13.4822,.3162;3.6949,14.9152,.2999;4.928,15.621,.2774;7.3623,12.7512,.3136;6.1448,13.4758,.3272;6.1528,14.8892,.2849;7.3812,15.5633,.2073;9.8314,12.7234,.2843;8.5876,13.4437,.324;8.5659,14.842,.2497;9.8003,15.54,-.1399;12.2973,12.7456,.2534;11.065,13.3934,.3096;11.0897,14.8136,-.0247;12.3251,15.5641,.1348;14.75,12.8101,.1008;13.5395,13.4804,.2144;13.5254,14.9166,.2335;14.7733,15.6475,.2568;17.2618,12.8289,-.1017;15.974,13.5879,-.0899;16.0004,14.9737,.3175;17.2268,15.6317,.2959;19.6968,12.789,.2653;18.4946,13.5147,.224;18.4737,14.9106,.2623;19.6992,15.6129,.2015;.0048,17.0844,-.2146;-1.2283,17.7634,.1023;-1.2192,19.1632,.1395;.0159,19.8506,.1105;2.4758,17.0306,.2105;1.2661,17.76,.047;1.2639,19.1374,.0975;2.4987,19.8583,.1633;4.93,17.0111,.159;3.7217,17.7275,.2327;3.7192,19.1475,.1704;4.9556,19.8518,.1123;7.4228,16.9703,-.1719;6.141,17.719,-.2094;6.1675,19.156,-.0212;7.3821,19.8328,-.0087;9.8523,17.0066,-.0187;8.6606,17.7243,.0025;8.6338,19.1185,.0051;9.86,19.8353,.099;12.2967,16.9769,-.1857;11.0557,17.7019,.0131;11.0732,19.1067,.0696;12.3049,19.8348,.0687;14.7976,17.0337,.1274;13.5751,17.7371,-.2274;13.5418,19.1789,-.0218;14.7559,19.8691,.0092;17.2295,17.0431,.2741;16.0048,17.7438,.1851;16.0062,19.1575,.0461;17.2127,19.8413,.015;19.6893,17.0451,.1754;18.4589,17.7475,.2116;18.4421,19.1532,.1324;19.6707,19.872,.1372;-.0923,16.3881,-1.5043;6.7659,17.2551,-1.4419;12.935,17.2981,-1.4566;1.3674,14.123,-1.4778;10.4225,15.0111,-1.3405;16.6341,13.3959,-1.339;1.298,9.9264,-1.3859;6.8367,8.8536,-1.4912;13.5676,9.8887,-1.3738;4.1505,8.8895,-1.4143;10.4327,8.8718,-1.4017;17.8397,6.7918,-1.3775;-1.8677,2.5071,-1.3722;5.5087,2.5156,-1.3562;14.1335,2.5079,-1.3353;1.2911,1.4604,-1.3712;8.7284,1.0512,-1.5839;16.6146,.4611,-1.4554;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35891.7272128</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35791.7284909</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3295375</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40389.4028835</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35370.7469328</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1911255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.1905579</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35779.4471686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3681966</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.4530682</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35783.1879044</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3893164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.6732888</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.4501573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4058563</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.4822122</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.0358853</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2443786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.5469110</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35800.7277519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3592519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.1104514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35815.6701317</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3525684</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.1037999</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35825.7063130</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2820273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.5551129</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.0730885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1750985</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9949533</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2312814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1772628</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8884899</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3903605</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1773334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3256126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0430629</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1916977</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7047813</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5147596</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1879286</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7916407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5266566</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1848302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7835528</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5165817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1826495</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8514618</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7363486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1820003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8621965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7940565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1820981</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8659343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8582385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1820449</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8658931</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8764055</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1821816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8601125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8654355</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1821507</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="22">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8539973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8539537</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1821506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="23">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8503513</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8505678</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1821795</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.845879</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.213422825595e-2 -1.129084543561e-1 -6.632262318926e-2 3.498542057659e-1 4.053953688758e-1 -1.751611574402e-1 -1.220298352768e-1 -2.552217532801e-1 9.556721602670e-2 -1.142396308844e-1 2.575265689076e-1 -2.886548168194e-2 -1.717774927872e-1 -2.271073218036e-1 4.342801928386e-2 -6.706357048623e-2 -7.159545831605e-1 -1.197669470889e-1 3.850880794550e-2 1.498994898224e-1 -2.452653832142e-1 -6.809100141437e-2 2.376680966659e-1 4.322132590498e-2 -1.711132034358e-1 5.570255228058e-2 -1.519737068998e-1 3.042349690729e-1 2.715446861827e-1 -1.654026041520e-2 1.409191046982e-1 -4.417384496103e-1 -1.088079980333e-1 8.068707131135e-2 4.006761656830e-1 5.317282662555e-3 2.908752351228e-2 5.811000659927e-2 3.049517885014e-2 1.732267845306e-1 -4.959842168251e-2 -2.154199231615e-1 -1.672534727372e-1 -6.255791801683e-2 3.876103266216e-2 -4.781318637120e-1 2.547720471628e-1 4.854066930051e-2 -2.044306415606e-1 -2.055103876767e-1 
-9.572947593844e-2 -3.294648660753e-1 -2.836509199451e-1 -4.123144578974e-1 1.669127824337e-1 -6.316587006316e-2 -1.575838691473e-2 -8.817192842439e-3 3.787722626059e-1 -9.053772508210e-2 -4.374706283234e-2 -8.533521169372e-2 3.265727060271e-2 3.569893952794e-1 8.734783795584e-2 5.770375073072e-2 -3.601683610052e-2 -2.358285054688e-1 -7.955387936772e-2 2.378676409905e-1 3.646046455689e-1 5.091958799767e-2 1.840590072639e-3 -1.537769298663e-1 -4.243117480428e-2 1.969365070626e-1 2.551403772473e-1 -1.125259447113e-1 -3.165212949213e-1 -3.893654099388e-1 -1.285971332290e-1 3.095187738277e-1 -1.997134313326e-1 8.586501694935e-2 -2.958975597986e-1 1.198561087921e-1 -1.646880902905e-1 -5.742432880956e-2 -9.535463646477e-2 -2.187657369775e-1 -7.438182837206e-2 1.013873774383e-1 -8.312591082644e-2 9.470198445353e-2 1.795795226006e-2 -1.347603441349e-2 -3.117549789009e-1 2.284595225666e-1 1.130465060698e-2 3.576368011065e-1 -2.006536448166e-1 -3.930688729957e-2 6.450720026868e-2 2.896212784958e-1 -1.097925423681e-1 
-1.479740470484e-1 -2.344246393521e-1 6.538608671994e-2 2.435651769298e-2 -9.283783368722e-2 5.521613453757e-2 8.090310051619e-2 -2.009150058285e-1 1.175400908936e-1 -4.696145927369e-1 2.609492020178e-1 -1.091510328278e-1 3.215062266975e-2 1.390546691559e-1 1.265535377182e-1 -1.676289604723e-2 1.812234323372e-1 -5.340024497060e-2 -9.610328454805e-2 2.293843951225e-1 1.178335336461e-1 1.021389684876e-1 3.296396189027e-2 2.663913401523e-1 1.579888032429e-1 1.365408841193e-5 -1.003354245002e-1 -2.537406543502e-1 -5.107239912271e-2 -1.548905571839e-2 6.322955103833e-2 -2.052238453752e-1 3.342206505049e-2 -2.086428286433e-2 7.665493601950e-2 1.172594873159e-1 3.889799412265e-1 -5.725769175087e-2 -3.803406726641e-2 1.150467146883e-1 -7.164103622758e-2 7.177581252422e-2 4.809449682129e-3 -4.156286583726e-2 4.619772295803e-3 -1.229568910585e-1 1.566516654894e-1 -1.379186420738e-1 2.960896627883e-2 7.076297412459e-2 7.383687357035e-2 3.010946307149e-1 -3.114126344555e-1 -5.455877881295e-2 -1.828605593348e-1 
-1.467118504741e-1 4.332252495664e-2 -8.440996927890e-2 -5.293079602144e-2 2.138952519615e-1 1.017009216631e-1 -1.837306420730e-1 -1.560468977077e-2 -1.317366654112e-1 -2.471286452143e-1 1.191830745056e-1 -6.171345649494e-2 -1.978991702951e-1 1.191015444366e-1 2.134309044001e-1 -2.740481031325e-2 1.429757966733e-1 6.328770934597e-2 -2.708047143207e-1 1.322156267929e-1 -3.344827712329e-1 8.255578092089e-2 -2.518439792359e-2 1.850064013090e-1 1.252893632533e-2 -1.774554236909e-2 -1.144559802071e-2 4.120767227451e-2 1.487353318442e-2 2.197903108519e-2 5.222267960003e-2 4.324045332498e-2 5.929359001910e-2 7.828844684978e-2 -7.456966909922e-2 2.109034122835e-1 -5.063801293145e-2 -8.035254299893e-2 -1.972496455141e-2 2.934771080973e-1 1.544355464860e-1 -1.085702229097e-1 -5.252960878422e-2 -3.316567077784e-2 -2.161811829173e-1 9.048432351254e-2 -1.091371904307e-1 -2.366059426953e-3 -4.703100122219e-2 1.854806968055e-1 -1.724488554166e-1 -2.569738932234e-1 -8.751598860387e-2 3.043819239413e-1 -1.779823923431e-1 
5.643659348687e-2 3.711966961594e-1 7.696147540713e-2 2.143925966940e-1 4.004757905604e-2 7.997451691735e-3 1.478975022177e-2 -1.681675744327e-1 -4.585720108168e-2 -1.340297120921e-2 2.214143016151e-1 -4.798789275648e-1 -7.094963596890e-2 3.513390645304e-2 -1.879332590280e-1 -1.112311946753e-1 -2.769229882215e-2 -5.409828548777e-2 -1.173296989755e-1 1.963439386160e-1 -7.890559143212e-2 1.644040698716e-1 -2.386327130795e-1 -1.779630047859e-2 -2.096529893609e-1 4.465959053253e-2 -3.632635546269e-1 -5.486763982288e-1 -6.143128657034e-1 3.083388024980e-1 -1.111776475266e-1 3.726709392719e-1 -2.239392957349e-1 -1.269511970707e-1 4.489325750096e-2 1.027521912851e-1 3.218533162581e-2 -3.375774572872e-1 1.114738309713e-1 -2.247904535380e-1 -1.757250945126e-1 4.160193820830e-3 -3.595225040443e-1 -9.249285686502e-2 -4.198497380244e-2 2.334702532256e-1 4.507179179050e-1 2.851502332101e-1 2.256034498740e-1 -5.729925131092e-2 -1.006346508234e-1 -1.341231204285e-1 2.261749636876e-1 1.730822245714e-1 -7.750890514145e-2 
2.385952341727e-2 -1.907898202455e-1 -9.707839014327e-2 -3.186416296633e-2 2.641691827685e-1 5.830654020240e-2 5.429565694839e-2 2.662564300358e-2 -1.087218761872e-1 3.090853315109e-1 2.126431111131e-1 -4.586351161204e-2 2.391465537681e-1 -2.425149280646e-1 -4.125145068910e-2 3.226123027698e-2 1.172772504059e-1 2.726195937572e-1 -2.670142061765e-2 -1.023069614922e-2 -1.080480598962e-2 1.115989066910e-1 -3.628963124647e-2 -1.999462124191e-1 1.182590507723e-1 3.183587472884e-1 -1.261092572945e-1 1.521645667120e-1 -1.182570697062e-1 -2.001049935093e-1 -8.582472288019e-2 7.393682165895e-2 1.917262422427e-2 9.793993289578e-3 2.486389534703e-2 -9.750609956091e-2 2.227386138186e-2 1.582908583302e-1 -2.270894088810e-1 4.435001804781e-2 9.635678975441e-2 -5.327062871886e-2 5.100749328643e-2 7.644095854088e-2 -6.820647403570e-2 -3.732768119525e-2 4.344181771200e-1 -1.955634528963e-2 -1.313198881638e-1 -2.026255997551e-1 -9.792146941141e-2 -2.107144955877e-1 -2.164556974188e-1 -6.069429400835e-3 9.697382280759e-2 
6.397332723149e-1 6.099843630955e-2 -1.120775746395e-1 -1.869790622044e-1 1.579665594490e-1 2.273720290119e-1 3.849080781923e-1 -2.435057086894e-1 -1.041927317600e-1 -4.949530984166e-1 -1.478045491711e-1 -3.511778538722e-1 3.371127388995e-1 7.267395249337e-2 -7.236566079810e-3 -1.203073194126e0 -5.376973916087e-1 2.542845195038e-2 1.661989645257e0 -6.453247896859e-1 -1.186102702940e-1 -4.671668379165e-1 -1.802883100895e-1 -8.985071009513e-2 9.403103643862e-3 3.498086312203e-2 1.553009069316e-1 -6.791853150714e-2 6.870832398740e-2 -6.714494099620e-2 2.403555724662e-1 -8.431855895856e-2 -1.744226039622e-1 -3.627844053036e-1 -5.737111048396e-2 -1.441159287370e-1 -5.108780759241e-2 8.524296236355e-2 1.994379894127e-1 -6.383452772685e-2 1.832632185738e-1 8.379453449951e-2 5.424696405656e-3 1.388620320386e-1 -1.637702417481e-1 -2.350144310373e-1 -4.404809522467e-2 2.755512304293e-1 9.331884896197e-2 2.735084766675e-1 3.839964633399e-2 2.160187396206e-2 -2.727296346384e-2 6.078552071784e-1 2.272097552270e-1 
-3.080774221807e-1 2.303875919351e-1 1.426674105239e-1 1.280724112779e-1 3.598082145804e-1 -1.809608795885e-2 3.678912470686e-1 -2.713416736704e-1 7.677003568249e-1 -2.646123896832e-1 -1.961489397215e-1 -1.123971607357e-1 3.666557591628e-2 -1.581661497608e-1 2.375050361645e-2 -2.334326591628e-1 -3.047769619678e-1 -2.021852058574e-1 2.160071954894e-1 -3.331223829449e-1 1.093785345933e-1 1.161623212351e-1 2.087023457927e-1 -5.026755874694e-1 -1.137753816563e-1 -2.322246757002e-2 1.412652533011e-1 2.490751380987e-1 -2.138616404281e-1 -4.794365444398e-1 -2.794884681520e-1 1.036264341867e-2 -5.666134093549e-1 6.984650571763e-1 -2.309634926152e-1 -1.335920666736e-1 -2.818142249842e-1 2.369125160143e-1 1.928687637435e-1 1.456103184443e-1 -2.719800845914e-1 1.427913923857e-1 8.665925203715e-2 -1.437855051714e-1 1.370821527732e-1 -9.654179993792e-3 -1.412903989382e-1 5.006368379005e-2 5.107208402889e-2 -1.247854265282e-1 -1.688729397432e-2 5.288226901114e-2 2.763938669563e-1 -7.000726957852e-2 8.629599255095e-2 
-4.220968801904e-1 -4.320671405470e-2 9.225099621273e-2 -1.245518362703e-1 1.001570377558e-1 1.357691687283e-1 3.833872126179e-1 3.413911270924e-1 5.708669629536e-2 1.575669702605e-1 1.899816994639e-2 -3.196274514522e-1 3.532433036649e-1 -4.263789000526e-2 1.013459050488e-1 -4.812776482656e-2 3.722851676961e-1 1.687938809323e-1 2.261982593168e-1 -3.282542466172e-1 1.419379405185e-1 -6.221153689295e-1 6.444446595301e-2 6.287525567504e-2 -2.502994697398e-1 -1.175447215394e-2 -5.151656793323e-2 -3.476562401274e-2 8.901963401633e-2 6.074472104949e-2 -2.118723297246e-1 8.314874123830e-2 1.548298247572e-1 1.055270827247e-1 1.207040139545e-1 -2.222811091955e-1 -4.472115723494e-2 5.240471633770e-2 1.717785797540e-2 -1.360005765214e-1 1.036081854422e-1 1.810309534648e-1 2.978465476938e-1 1.796294685296e-1 2.526216815902e-1 9.296117146430e-2 2.958831537051e-2 4.167087451816e-1 -4.558314928727e-1 -2.019335358673e-2 -1.332172058656e-1 2.271039372083e-1 3.461647434323e-1 1.171846807492e-1 -8.523387308390e-2 
-2.394355013126e-1 -8.069311193271e-2 -2.466276059711e-1 5.762294520149e-3 -2.500065278485e-1 -8.204930212724e-2 9.539428725547e-2 -1.095552918088e-1 5.633167289042e-2 2.899484391514e-1 7.049453949757e-2 9.020322106151e-2 1.940014371875e-1 2.994356154820e-1 -1.510957199544e-1 9.763362361811e-2 8.920033641994e-2 2.292774728784e-3 1.443886959671e-1 1.390031492269e-2 -1.632186882213e-2 -1.319821956044e-1 7.214097171681e-2 -8.759485968060e-2 1.926184386880e-1 1.194585852390e-1 1.998841531694e-1 2.266163533362e-2 6.103399523046e-3 9.759980876187e-2 -4.157008310778e-2 1.264189892715e-2 -8.388723329079e-2 2.385668865248e-1 -9.607448715881e-2 6.813041283012e-2 -1.971349452267e-1 3.935924841851e-2 1.474523875453e-1 9.901814579394e-2 3.757482389733e-2 -1.622042747427e-1 -1.334666583988e-2 1.837690162183e-1 2.031868432492e-1 1.344422058457e-1 8.080073150954e-2 -1.040989505718e-1 -2.430429783838e-1 5.923028955957e-2 1.361195513385e-1 -2.006010995325e-1 1.399525261506e-1 -1.886738656671e-1 -1.510025341074e-1 
-8.793729367891e-2 2.549194610275e-1 -7.284287077300e-2 -2.896948432080e-1 3.098160623211e-1 -3.030374052945e-1 9.707446830076e-1 1.794754954505e-1 3.500524432887e-1 1.081067028921e-2 4.191298719636e-1 -1.103027111545e0 -2.034557667086e-1 -1.578511424064e-2 -4.353725616836e-2 3.364046035739e-2 1.540771255519e-1 1.849798266758e-1 3.617265423205e-1 -1.128334307822e-1 -3.278753664374e-2 -5.572345817012e-2 -1.294430186176e-2 -3.547326725878e-1 2.523442789807e-1 -1.824386102560e-2 -3.068703400953e-1 -3.378219845711e-1 -1.803185330018e-1 -9.966459080458e-2 2.078840818902e-1 2.812848611395e-2 1.268194520735e-1 -2.400632795375e-1 -2.788278478333e-3 3.495957342706e-2 -6.308082896109e-2 -1.846990387557e-1 1.683649161459e-1 1.448142681241e-1 -3.501105247272e-3 1.966000974087e-1 1.211272236599e-1 -1.035276416795e-1 3.249122786989e-1 3.897720446141e-1 3.837764301077e-3 -2.951801114968e-1 1.484289838669e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.341492235026e-2 -1.400977945162e-1 -4.441614939005e-4</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.661989645257e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.250950341567e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.661989645257e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018580282902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939145426734e-1 5.098675337827e-1 4.625023405684e-1 7.658015063630e-1 4.568358167890e-1 5.056084549018e-1 1.747065750964e-1 4.865158100735e-1 4.955601694291e-2 3.399581296684e-2 4.048855386453e-3 2.947289505922e-2 4.575412229857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018405719253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934836385762e-1 5.097957285953e-1 4.693737690348e-1 7.593323784686e-1 4.527140078595e-1 4.739476583278e-1 1.817954235601e-1 5.157930397765e-1 4.551185080801e-2 2.617970633781e-2 4.664727478980e-3 3.601707629338e-2 4.979671413625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989020418744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902997301156e-1 5.859695083928e-1 3.863637241607e-1 5.897539931757e-1 3.849471980388e-1 5.466457311406e-1 2.981356928472e-1 5.171875289477e-1 5.121656322514e-2 6.234371024087e-2 5.997944558606e-2 6.047860502123e-2 5.569898785119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036617907901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063099666231e-1 5.035577287159e-1 4.571601336524e-1 7.733441328354e-1 4.810173684651e-1 5.102987327366e-1 1.781735022376e-1 4.658773235217e-1 4.971474508024e-2 3.191547417454e-2 7.889466456982e-3 2.549762015618e-2 4.586171324479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008674133855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908899371409e-1 5.127170818166e-1 4.522342481130e-1 7.519789481441e-1 4.542897894675e-1 5.110408320588e-1 1.812267884237e-1 4.924208455609e-1 4.811170527867e-2 3.347821888286e-2 4.627077195676e-3 2.836855588673e-2 4.729010588525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989805890779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854935687345e-1 5.919901675744e-1 3.827224434923e-1 5.881408697750e-1 3.906921984663e-1 5.172975137398e-1 2.898096825732e-1 5.568865298132e-1 5.722586452536e-2 5.837037397601e-2 6.036622877584e-2 6.199259950653e-2 4.881784982658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967432077185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832487289350e-1 5.941261370694e-1 3.907720818328e-1 5.678228793159e-1 3.786457329413e-1 5.225344425594e-1 2.844824679788e-1 5.687337964539e-1 5.293402474670e-2 5.019690898866e-2 6.300069377139e-2 6.208288694499e-2 4.885129564717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020451380356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845168832739e-1 5.130449543672e-1 4.552288696023e-1 7.686294965205e-1 4.573288894855e-1 5.027858924103e-1 1.863080098838e-1 4.892353610735e-1 4.783267041818e-2 3.233363445127e-2 5.378638798115e-3 2.991886432655e-2 4.790921574471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991262658563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770440152925e-1 5.191033057516e-1 4.539382663053e-1 7.571600576990e-1 4.307080417744e-1 5.010953611708e-1 1.761688098233e-1 5.120721886194e-1 4.801553777638e-2 3.255099847131e-2 2.342147346576e-3 3.450360104239e-2 4.656032749015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995468675112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751866254355e-1 5.208757041895e-1 4.426242359650e-1 7.481942339959e-1 4.483674460689e-1 5.028963647136e-1 1.820240392015e-1 5.081881147821e-1 4.638329611616e-2 3.319296614525e-2 3.015774201078e-3 3.552088523531e-2 4.899898906214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999852569562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881862691931e-1 5.170275006411e-1 4.366953343205e-1 7.313971103248e-1 4.721004978130e-1 5.141764451071e-1 1.840430323069e-1 4.896556286274e-1 4.648510838433e-2 3.510976355608e-2 6.064712227100e-3 2.946322356216e-2 4.944794349876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978720233137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947535326114e-1 5.847009677391e-1 3.927209855361e-1 5.802446556884e-1 3.906389914944e-1 5.467485261798e-1 2.871291306967e-1 5.262065812696e-1 4.895722939881e-2 5.874842717517e-2 6.419829141038e-2 5.124061647604e-2 5.243229746082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010372186790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.096402982977e-1 5.143693922323e-1 4.572616500310e-1 7.387936993101e-1 4.756939162541e-1 5.027948549844e-1 1.632082162884e-1 4.884210358865e-1 4.633002482845e-2 3.266421062752e-2 5.968121849057e-3 2.757734516164e-2 4.764942103855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021942562489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925716492030e-1 5.093851850339e-1 4.639706830033e-1 7.602522761767e-1 4.555753746017e-1 4.775857786151e-1 1.860234669472e-1 5.142453184200e-1 4.523402771523e-2 2.551452951402e-2 4.795161101378e-3 3.567919158708e-2 5.110992057024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982378280554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886578439952e-1 5.893868455777e-1 3.875352506966e-1 5.858523376771e-1 3.768141100707e-1 5.480323221694e-1 2.979896800324e-1 5.193906523956e-1 5.191300594825e-2 6.246879804922e-2 5.777153154692e-2 6.073821053022e-2 5.582769186448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026354575080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012925487469e-1 5.030128682753e-1 4.360769369099e-1 7.522860204503e-1 4.700790790001e-1 5.132621442716e-1 1.974779147493e-1 4.871039997846e-1 4.837332189216e-2 3.477834966966e-2 6.670303776648e-3 2.687977942405e-2 4.906130812940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005603974167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982326346467e-1 5.196012850507e-1 4.514241517348e-1 7.298379027824e-1 4.842974522628e-1 5.046678948529e-1 1.719752748920e-1 4.848469323079e-1 4.493072046221e-2 3.269615980456e-2 8.151549923298e-3 2.675350749167e-2 4.818850795527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989125271310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.401163776646e-1 6.164099139338e-1 3.757016478282e-1 5.586274214534e-1 3.620457203024e-1 5.196220385774e-1 3.376408312843e-1 5.416151660875e-1 5.090615906418e-2 7.828237025811e-2 8.141314671890e-2 8.256216820653e-2 4.418230993101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967388642623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793820027059e-1 5.465526030272e-1 4.834115033306e-1 6.417837971315e-1 4.384583934525e-1 4.880838397442e-1 1.920354325831e-1 5.237713043285e-1 4.790785518827e-2 2.453264122481e-2 1.774543865107e-2 3.885717064355e-2 4.486666061161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001853967002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787364101185e-1 5.164529769773e-1 4.450320745687e-1 7.594994325299e-1 4.454693434558e-1 5.050708860780e-1 1.849136726451e-1 5.027884050585e-1 4.835785424383e-2 3.245470446336e-2 3.862673436769e-3 3.121970828484e-2 4.799582514175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991840616438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777537360765e-1 5.195629305036e-1 4.479370188142e-1 7.521358668136e-1 4.404287719851e-1 5.059811003638e-1 1.747005302215e-1 5.081855994603e-1 4.789298823048e-2 3.185955351214e-2 2.101677371722e-3 3.637071010137e-2 4.693013298345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003798527083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800619685982e-1 5.155533293371e-1 4.419149404819e-1 7.594226908326e-1 4.511911157364e-1 4.969049195705e-1 1.856850649949e-1 5.080199249470e-1 4.521772706207e-2 3.156776050416e-2 2.817543849196e-3 3.497917431376e-2 5.046236685481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987017022739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759720394676e-1 5.226676909742e-1 4.429616972666e-1 7.325316254280e-1 4.476081683874e-1 5.059616705232e-1 1.810929976646e-1 5.111977749870e-1 4.570937506527e-2 3.485166793182e-2 2.497045441338e-3 3.526625447256e-2 4.869901512983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013074633788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954506471662e-1 5.081120845964e-1 4.415637504163e-1 7.637587483553e-1 4.670448024824e-1 5.090858593162e-1 1.805974303859e-1 4.870227952205e-1 4.689790733433e-2 3.223501038609e-2 5.437655623105e-3 2.761627895712e-2 4.825166354813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015114288935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994874645989e-1 5.069364071506e-1 4.486406930898e-1 7.534730360127e-1 4.638396346203e-1 5.038009576803e-1 1.834246969036e-1 4.920462877312e-1 4.776827037280e-2 3.457166997976e-2 5.399228158779e-3 2.808572293040e-2 4.764021970555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025104200552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960715128174e-1 5.075162040208e-1 4.727257652255e-1 7.778937698637e-1 4.547442373742e-1 4.682100979710e-1 1.759523156428e-1 5.108399583836e-1 4.563849067514e-2 2.572952629623e-2 4.417183771613e-3 3.567562331291e-2 4.968951519686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979804812190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942304794188e-1 5.875054140744e-1 3.910512719030e-1 5.802260574922e-1 4.018915797441e-1 5.439639188722e-1 2.843596286574e-1 5.178909329644e-1 4.940038749977e-2 5.899184386280e-2 6.081945400262e-2 5.636872450426e-2 5.310511919384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978759084810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826294043912e-1 5.937959317963e-1 3.825793183703e-1 5.752860813994e-1 3.883517035530e-1 5.544698003474e-1 2.866265343340e-1 5.314000508994e-1 5.054264121860e-2 6.077747040570e-2 6.182756289267e-2 5.750125669670e-2 5.297132850527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973272640520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876386947712e-1 5.866874484298e-1 3.767596552830e-1 5.866195464000e-1 3.952592361093e-1 5.511655155344e-1 2.909605528211e-1 5.200270905035e-1 4.978360431754e-2 6.115492928354e-2 5.999833390018e-2 5.310082738476e-2 5.411720578183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980985547176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907577424461e-1 5.874520508176e-1 3.911437306800e-1 5.719570141746e-1 3.850525494938e-1 5.452627518274e-1 3.003401851318e-1 5.229127147000e-1 5.185336116204e-2 6.020576169592e-2 6.454929227596e-2 5.765237180328e-2 5.184602096703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036272225896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062880707220e-1 5.075309106956e-1 4.801999762598e-1 7.686403918473e-1 4.785729140578e-1 4.688716581410e-1 1.727567896980e-1 4.926057850458e-1 4.663791794293e-2 2.632964432566e-2 8.907784968559e-3 3.012674789323e-2 4.880363429879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997901263977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738753983343e-1 5.192246525473e-1 4.436698333972e-1 7.497282358868e-1 4.479923641872e-1 4.994269566249e-1 1.868585018104e-1 5.078963718624e-1 4.684164149083e-2 3.430512615380e-2 2.113069339371e-3 3.746157793887e-2 4.850753440342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995867113144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737090306914e-1 5.200012320734e-1 4.462171357958e-1 7.501034811711e-1 4.318512892468e-1 5.082869023530e-1 1.820335284088e-1 5.156724475459e-1 4.818059802230e-2 3.479756704975e-2 2.196779121934e-3 3.549236143384e-2 4.732476022981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013375362988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889006543513e-1 5.128232185386e-1 4.443593288674e-1 7.455230108496e-1 4.720316653445e-1 5.151769312679e-1 1.914370760039e-1 4.780535896596e-1 4.979603302441e-2 3.501817268518e-2 6.505688376801e-3 2.836673801679e-2 4.538325600192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013417863286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904252556050e-1 5.116856210829e-1 4.495411841757e-1 7.593080913032e-1 4.706715942921e-1 5.111288398658e-1 1.846729277428e-1 4.735980172807e-1 4.993727143993e-2 3.414527523094e-2 5.764725559828e-3 2.756046052624e-2 4.497859918101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977901124783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940715592785e-1 5.858857786830e-1 3.784219743022e-1 5.824195902070e-1 3.909988241089e-1 5.536780664118e-1 2.879798965624e-1 5.249694383727e-1 5.030065083992e-2 6.072939530858e-2 6.495694306419e-2 5.154692455270e-2 5.194208309091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997083689729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793589342017e-1 5.169879541147e-1 4.532943503561e-1 7.552326376118e-1 4.413671422770e-1 5.060423960502e-1 1.809231190331e-1 4.982285364732e-1 4.911221402817e-2 3.684460199234e-2 2.357120910798e-3 3.224243327810e-2 4.509224940150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000225549091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765872630025e-1 5.178169202174e-1 4.432017832443e-1 7.616499346270e-1 4.468415944930e-1 5.040399932528e-1 1.788651053947e-1 5.067926103322e-1 4.705101884966e-2 3.324802368695e-2 2.408084313767e-3 3.429744461019e-2 4.742577306697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996804222021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733302120156e-1 5.214726935110e-1 4.394725463568e-1 7.534897677503e-1 4.489662776993e-1 5.108007882017e-1 1.758897340661e-1 5.067345068547e-1 4.712055050175e-2 3.557186136233e-2 1.650461309911e-3 3.415106956666e-2 4.815375282502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997659336027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786203614473e-1 5.173994727792e-1 4.472032964242e-1 7.595066528718e-1 4.359972254736e-1 5.062414796898e-1 1.767068449651e-1 5.115493843164e-1 4.783732752793e-2 3.510177472091e-2 1.969618976428e-3 3.251234291583e-2 4.701355391808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993762697460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812556555040e-1 5.186461564463e-1 4.470015652591e-1 7.524137703823e-1 4.461422450787e-1 5.044701641704e-1 1.696391673610e-1 5.071855462370e-1 4.696012368107e-2 3.682687586728e-2 1.768113783769e-3 3.373730700785e-2 4.771600668108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996588949534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844238603858e-1 5.152736306071e-1 4.483257398015e-1 7.651146375859e-1 4.447734053223e-1 5.067039425089e-1 1.678804685448e-1 5.012290253859e-1 4.790472358316e-2 3.429190014486e-2 1.894293441659e-3 3.258601373203e-2 4.618730849034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992501466735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826093502695e-1 5.178174279105e-1 4.396231197432e-1 7.537313607976e-1 4.497631588251e-1 5.153013133694e-1 1.681514924136e-1 5.004091760400e-1 4.883745339361e-2 3.617771200294e-2 1.692599012487e-3 3.245075188418e-2 4.593655107307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992408751529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774737387949e-1 5.184491015981e-1 4.452907694836e-1 7.464310458165e-1 4.473216947902e-1 5.103645536303e-1 1.849047362416e-1 4.967167706726e-1 4.939964281465e-2 3.578427664467e-2 2.366975886490e-3 3.206254732576e-2 4.584289782941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008593239211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947255755390e-1 5.102745483564e-1 4.710305613951e-1 7.502619209468e-1 4.411891074335e-1 4.748968215891e-1 1.826535055519e-1 5.213070301044e-1 4.634447656247e-2 2.602974746344e-2 5.693959731106e-3 3.551302674520e-2 4.867295779221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000422868367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776055907955e-1 5.175838192859e-1 4.439163220141e-1 7.656296222794e-1 4.471465182032e-1 5.048974104143e-1 1.756031109590e-1 5.036614925619e-1 4.740658175972e-2 3.361230473180e-2 1.766289239775e-3 3.418373227478e-2 4.741007384769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993278402748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773702890437e-1 5.195618785682e-1 4.463287816518e-1 7.474753444024e-1 4.412766507386e-1 5.037826968765e-1 1.819694334746e-1 5.114114390690e-1 4.714041004976e-2 3.333170870396e-2 2.911754639133e-3 3.321379230672e-2 4.750422322310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015985591181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964229904827e-1 5.064544931120e-1 4.812618679822e-1 7.556516682374e-1 4.486637613840e-1 4.626503432712e-1 1.883256788890e-1 5.148663171773e-1 4.550972022197e-2 2.631745099459e-2 6.596817281612e-3 3.479575137197e-2 4.846873077539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989857278968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760960870468e-1 5.197804301319e-1 4.425680538230e-1 7.525418632998e-1 4.393111009438e-1 5.104905498164e-1 1.767888250435e-1 5.070602421857e-1 4.786510236303e-2 3.533730310765e-2 2.892494439664e-3 3.250098826601e-2 4.662423850065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993360565810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744179785246e-1 5.213726640185e-1 4.430576238872e-1 7.485807063549e-1 4.404293739676e-1 5.074453620230e-1 1.797970577441e-1 5.138573274782e-1 4.771727474929e-2 3.268016981939e-2 2.319509395460e-3 3.362521749427e-2 4.806030035344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996834344847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744267859561e-1 5.209355697791e-1 4.525543255554e-1 7.516362754754e-1 4.417189026057e-1 5.005913421869e-1 1.781853149281e-1 5.094982281040e-1 4.745387816805e-2 3.266690537444e-2 2.466262435836e-3 3.731936990518e-2 4.738118437285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023890395232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980874228944e-1 5.045874582332e-1 4.685557193653e-1 7.737897853906e-1 4.415301606441e-1 4.761972288502e-1 1.792166402382e-1 5.188558291156e-1 4.588200563610e-2 2.685953859670e-2 5.789958259925e-3 3.584815541720e-2 4.869049259093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993484570606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792308531517e-1 5.184356801116e-1 4.402606537227e-1 7.557161896974e-1 4.452240236296e-1 5.104478688218e-1 1.749116102372e-1 5.070733687830e-1 4.715956149899e-2 3.401640999475e-2 1.798347972873e-3 3.174835636110e-2 4.746164662309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994141044704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747149747834e-1 5.198026003306e-1 4.369842235503e-1 7.551566770740e-1 4.389729677366e-1 5.119281297130e-1 1.804597579680e-1 5.136632376588e-1 4.738841253121e-2 3.239671991689e-2 2.234992237469e-3 3.269519011111e-2 4.774316109246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998676736966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756009842480e-1 5.200088147633e-1 4.476807852849e-1 7.462946066767e-1 4.409094693248e-1 5.084368895891e-1 1.785669823888e-1 5.114644669549e-1 4.813099292595e-2 3.429078021445e-2 2.200478587725e-3 3.767376516481e-2 4.741772084237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021969829091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963228225548e-1 5.069009313361e-1 4.658504431589e-1 7.626160661527e-1 4.494766506314e-1 4.791406277993e-1 1.838558087257e-1 5.159174451373e-1 4.602981880768e-2 2.659105223877e-2 5.491482769730e-3 3.515169545811e-2 4.862498431992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994555222676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811977974203e-1 5.181605787397e-1 4.501396861353e-1 7.536402409422e-1 4.458837280727e-1 5.037067012581e-1 1.728262422582e-1 5.043862151656e-1 4.800048518890e-2 3.475471435760e-2 2.570690126259e-3 3.255696028004e-2 4.673118273128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992766839712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793079377642e-1 5.180943936892e-1 4.401082176900e-1 7.572965399812e-1 4.412274799749e-1 5.080541488783e-1 1.737208294996e-1 5.123434898951e-1 4.694083893846e-2 3.267437100478e-2 1.875827555506e-3 3.311580158907e-2 4.800696325197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992364429166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768663869943e-1 5.197382515305e-1 4.470062835510e-1 7.504824364177e-1 4.391261002432e-1 5.034224144335e-1 1.786843790122e-1 5.120962744078e-1 4.758496539112e-2 3.351711272205e-2 2.732877688047e-3 3.381114274714e-2 4.729580402692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994485596240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767272031774e-1 5.186163338664e-1 4.491811511705e-1 7.473526164034e-1 4.432991309926e-1 5.078254326865e-1 1.846487076407e-1 5.001731490795e-1 4.946978485997e-2 3.636796874811e-2 2.643014191109e-3 3.279646152482e-2 4.538464189941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010979761656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883146249217e-1 5.120552965677e-1 4.628115750915e-1 7.665692110166e-1 4.410428503199e-1 4.790640873678e-1 1.797687323903e-1 5.196208784855e-1 4.662244241562e-2 2.666444883823e-2 5.029739394522e-3 3.461641506922e-2 4.879945977740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996462967624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763654818776e-1 5.196739366932e-1 4.465895838984e-1 7.513107039867e-1 4.448135813842e-1 5.082936824616e-1 1.776082737170e-1 5.061793925411e-1 4.816690881225e-2 3.373370097647e-2 2.404971701980e-3 3.461866022139e-2 4.670408935235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994704884726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820805154333e-1 5.170826982834e-1 4.475181096829e-1 7.624078912945e-1 4.453173477006e-1 5.073093034507e-1 1.698695990400e-1 5.009598693569e-1 4.837304526608e-2 3.380885877588e-2 1.816389334282e-3 3.196370957953e-2 4.619754752810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001529625422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782967981156e-1 5.183704956382e-1 4.470306337628e-1 7.623031026133e-1 4.442774287318e-1 4.996553813206e-1 1.771830185820e-1 5.072332362475e-1 4.661685806627e-2 3.664929207546e-2 1.983878258800e-3 3.375100900096e-2 4.817849300857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999305849392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836614491583e-1 5.157716731557e-1 4.483357118908e-1 7.586170437141e-1 4.502938864703e-1 4.987227947005e-1 1.725815440650e-1 5.047176136103e-1 4.661550393885e-2 3.392331604810e-2 2.360913820452e-3 3.608641006630e-2 4.761798875285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995692363858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727049524764e-1 5.211509005632e-1 4.439014172997e-1 7.490294281587e-1 4.368819197416e-1 5.109861996322e-1 1.819334565953e-1 5.109037255697e-1 4.844903062944e-2 3.456068816183e-2 2.120173810836e-3 3.607820668987e-2 4.699226452899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008990686227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953001197829e-1 5.088146039841e-1 4.347766886116e-1 7.507108375732e-1 4.709253967867e-1 5.176667297543e-1 1.885437069864e-1 4.800684943250e-1 4.815299209718e-2 3.438796409894e-2 5.680208646678e-3 2.706669804404e-2 4.689624553645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980462112500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890114983461e-1 5.868198502594e-1 3.930454575040e-1 5.761727367131e-1 3.974981309815e-1 5.457141795092e-1 2.966459093852e-1 5.160474533460e-1 5.048465066361e-2 5.915694683600e-2 6.324995825795e-2 5.419298844853e-2 5.242235224894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015448745584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882232126765e-1 5.131643625015e-1 4.677283398074e-1 7.629424724197e-1 4.442660398271e-1 4.785416838782e-1 1.786715880110e-1 5.169455915696e-1 4.647556673184e-2 2.609123439333e-2 4.703794853370e-3 3.882675009770e-2 4.886810881705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014946804297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960887573813e-1 5.085521594130e-1 4.708625562786e-1 7.646994776747e-1 4.384416893548e-1 4.731449157358e-1 1.779202326057e-1 5.210024243164e-1 4.623991756438e-2 2.616020975316e-2 4.689499159581e-3 3.832361147098e-2 4.882135358909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978414163848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858682924936e-1 5.891609624174e-1 3.833119221753e-1 5.807797382132e-1 3.882523146082e-1 5.480963982197e-1 2.949911241870e-1 5.260587009109e-1 5.033085810908e-2 6.041821868769e-2 6.247210666276e-2 5.434806474360e-2 5.432546242001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015037060696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948500097671e-1 5.090991846118e-1 4.385359533590e-1 7.595021542355e-1 4.703083943704e-1 5.126688769201e-1 1.858469931468e-1 4.835892675634e-1 4.771819023859e-2 3.311696011901e-2 5.603064614297e-3 2.714787144172e-2 4.705014030782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009802322453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924263147133e-1 5.087437024545e-1 4.538914566858e-1 7.619301000966e-1 4.424016561305e-1 5.063505396010e-1 1.816473979930e-1 4.996225706286e-1 4.890131483307e-2 3.288369350716e-2 4.923876558137e-3 2.934226045678e-2 4.673743879448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996146230637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746099965143e-1 5.202097154129e-1 4.338333092558e-1 7.533514597721e-1 4.545664416643e-1 5.101869617491e-1 1.775091460159e-1 5.066769798144e-1 4.620983711735e-2 3.440168626537e-2 2.307763680416e-3 3.341313371345e-2 4.886979966176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996076033479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742515097793e-1 5.196967311941e-1 4.332038137604e-1 7.578488127740e-1 4.569464170754e-1 5.093192191037e-1 1.768787088433e-1 5.037357220501e-1 4.591338033464e-2 3.397900572019e-2 2.572455632956e-3 3.304699607284e-2 4.868326113859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016982999217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902518787390e-1 5.113114529398e-1 4.600915285502e-1 7.543655994061e-1 4.432008097735e-1 5.141230722758e-1 1.849917362084e-1 4.941621580578e-1 5.042530451910e-2 3.486344545051e-2 4.401139409353e-3 2.859733347354e-2 4.619754041382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029809105038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052816492960e-1 5.112086423855e-1 4.696081207457e-1 7.605933467013e-1 4.938991220081e-1 5.008038267827e-1 1.693967125432e-1 4.576763857696e-1 4.978410177386e-2 3.082543948363e-2 9.981478108430e-3 2.472905445029e-2 4.602122498960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975748266626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904444549715e-1 5.893606448040e-1 3.856793288564e-1 5.751512355789e-1 4.001919667071e-1 5.218831175229e-1 2.829375410590e-1 5.538119439034e-1 5.361545720817e-2 5.176031345350e-2 6.071277500490e-2 6.123024640548e-2 4.896924115071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992882461891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950031208592e-1 5.857435670498e-1 3.922753510039e-1 5.792333881036e-1 4.021648738623e-1 5.102647435115e-1 2.963974839622e-1 5.459595863406e-1 5.611650840682e-2 5.801285718282e-2 6.073548997964e-2 6.282099347585e-2 4.815449815292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027694601088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934945236808e-1 5.101777805765e-1 4.678018672706e-1 7.535764520477e-1 4.660980256725e-1 5.018609618472e-1 1.861273716023e-1 4.835814054534e-1 4.906610092332e-2 3.452748754863e-2 5.312510653393e-3 2.903662993465e-2 4.703348387704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974619769915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901971492361e-1 5.911494162312e-1 3.862685869350e-1 5.926026732028e-1 3.719275889855e-1 5.498343665506e-1 2.835646634198e-1 5.359618657442e-1 5.097014793620e-2 5.711977756631e-2 5.290934910626e-2 5.700803540452e-2 5.510614959664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970118935232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.771735475490e-1 5.998752490041e-1 3.751998878403e-1 5.513151556768e-1 3.976776763262e-1 5.584002391670e-1 2.979200908834e-1 5.263639065134e-1 4.796924580894e-2 6.231361162011e-2 6.890604042741e-2 5.417073953226e-2 5.283354488278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020224049622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924195019630e-1 5.097265326566e-1 4.655941078560e-1 7.626227448801e-1 4.503797531255e-1 4.787600704409e-1 1.826107244023e-1 5.142934228478e-1 4.581196211894e-2 2.607319801693e-2 5.499761819316e-3 3.638989920549e-2 5.004237028948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993476592005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751581710980e-1 5.195435169185e-1 4.524925152274e-1 7.498135247389e-1 4.399306128127e-1 5.001448256631e-1 1.833773356375e-1 5.074023784658e-1 4.768223160455e-2 3.165863264924e-2 3.299388926522e-3 3.621948516908e-2 4.675397309416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969281856725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.783121179759e-1 5.970532900785e-1 3.758166440752e-1 5.563283650745e-1 4.063812452494e-1 5.589647672422e-1 2.919589482600e-1 5.248362390875e-1 4.849955857392e-2 6.017247901617e-2 6.518436505121e-2 5.276819376236e-2 5.300564327826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982114253334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849206596396e-1 5.923409329941e-1 3.830144479427e-1 5.924116836953e-1 3.732068427315e-1 5.484443410871e-1 2.894459203316e-1 5.368978774913e-1 5.104343493373e-2 6.002661458296e-2 5.797212020632e-2 5.760648366485e-2 5.478289403264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018464315400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944634150045e-1 5.075945343736e-1 4.785962010898e-1 7.514233211097e-1 4.444336028175e-1 4.662441232957e-1 1.925934719892e-1 5.206320942896e-1 4.597563390842e-2 2.603750093995e-2 6.872173591217e-3 3.538129514988e-2 4.821694784112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994397971113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780709819725e-1 5.188436373166e-1 4.462055169177e-1 7.480512162360e-1 4.400188370752e-1 5.029001833879e-1 1.810497170034e-1 5.144857094980e-1 4.707467591867e-2 3.254327745925e-2 3.098678361782e-3 3.420086193101e-2 4.785467803461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972543478418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.798158317984e-1 5.957144792056e-1 3.829561410993e-1 5.751952845681e-1 3.791472065570e-1 5.541241186123e-1 2.904534395081e-1 5.353862724472e-1 4.916444372025e-2 5.990849068572e-2 6.298239718807e-2 5.377205433357e-2 5.392331869474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032829832458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939196307177e-1 5.114960624970e-1 4.406135200054e-1 7.721379337838e-1 5.040718828500e-1 5.173126379470e-1 1.765056490009e-1 4.555284482232e-1 4.912429722167e-2 3.186830018297e-2 9.455040393268e-3 2.412837414743e-2 4.666805548808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993505474240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756674091687e-1 5.196850778459e-1 4.535328267308e-1 7.403404488579e-1 4.406598862647e-1 5.082436506100e-1 1.885367896422e-1 4.999239277206e-1 4.967330105172e-2 3.611168261566e-2 3.095106310748e-3 3.261736127001e-2 4.541800615117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990102518403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721121998715e-1 5.212879865708e-1 4.487981124498e-1 7.490022084810e-1 4.328921354581e-1 5.061021148195e-1 1.810852824288e-1 5.137445253894e-1 4.818395929899e-2 3.365722900722e-2 2.753999875415e-3 3.370632901170e-2 4.677643574035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034058555884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087884388575e-1 5.034144482275e-1 4.637667118927e-1 7.619872327997e-1 4.784717840586e-1 5.056661094040e-1 1.826010208013e-1 4.685645109094e-1 4.967754052898e-2 3.052237811698e-2 9.086923168135e-3 2.575850024666e-2 4.575295687293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987303037442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.779018958419e-1 5.929198172829e-1 3.802435570147e-1 5.790601591009e-1 3.815538601350e-1 5.535797061251e-1 3.042794002171e-1 5.251510125954e-1 5.145949133875e-2 6.299479306583e-2 6.321230533367e-2 5.977160163902e-2 5.517543775118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019835558024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964194456424e-1 5.082546084562e-1 4.712307742254e-1 7.552085994797e-1 4.461010829407e-1 4.758566382889e-1 1.874924194960e-1 5.169852470594e-1 4.564635378556e-2 2.566541432165e-2 5.691488876310e-3 3.619888219184e-2 4.908460325993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016016580324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940311419313e-1 5.077326102612e-1 4.617009592832e-1 7.552004833569e-1 4.423944093649e-1 5.008656832869e-1 1.911647639475e-1 4.999385485358e-1 4.869426586346e-2 3.210258031860e-2 5.233623228612e-3 3.043628688674e-2 4.652122405850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012518627519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889521646195e-1 5.108931423874e-1 4.566462707285e-1 7.647755975783e-1 4.497544770536e-1 5.002080692085e-1 1.842706089383e-1 4.938721677930e-1 4.821957626281e-2 3.240591557507e-2 5.738692090414e-3 3.007227587390e-2 4.670966940922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978452520276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891640088546e-1 5.895015255122e-1 3.903754486402e-1 5.786960920831e-1 3.852495098670e-1 5.038526825500e-1 2.887277793159e-1 5.705588677163e-1 5.276433456837e-2 4.911081516778e-2 6.546513353089e-2 6.448416846716e-2 5.050215400290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990086948827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948611411731e-1 5.851419833559e-1 3.815039382555e-1 5.976963681732e-1 3.973641925649e-1 5.021027291362e-1 2.904179871733e-1 5.556861928990e-1 5.663482106941e-2 5.610782633419e-2 6.005382741056e-2 6.225566828100e-2 5.026027300036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006801038116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932121614912e-1 5.107529799976e-1 4.567442597350e-1 7.593803348288e-1 4.537088077153e-1 5.026835864400e-1 1.803677022573e-1 4.873220630207e-1 4.849917160432e-2 3.380528026196e-2 4.864662896467e-3 2.930046377996e-2 4.615956408706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014873797634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910034374677e-1 5.115317811290e-1 4.716062113960e-1 7.520128276256e-1 4.425003682053e-1 4.758907475997e-1 1.857896172567e-1 5.217131795770e-1 4.634538193825e-2 2.605772213580e-2 5.330833243149e-3 3.627323239058e-2 4.881845766936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999065955237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773591386323e-1 5.191343891036e-1 4.390482209424e-1 7.562609523223e-1 4.520067367041e-1 5.052395431103e-1 1.788576269966e-1 5.043191006517e-1 4.666463067763e-2 3.349979884449e-2 2.413298509736e-3 3.564320737104e-2 4.861931137062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993084023934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788988891254e-1 5.187943281873e-1 4.455931694230e-1 7.514021052411e-1 4.457861916498e-1 5.003635568276e-1 1.783916897103e-1 5.081008338317e-1 4.616766718158e-2 3.309702212281e-2 2.946921541536e-3 3.506844127331e-2 4.847320781806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015547784859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011859379878e-1 5.042338098323e-1 4.701470886160e-1 7.709309911655e-1 4.529792285932e-1 4.701620843139e-1 1.755904842068e-1 5.084678079895e-1 4.608277839099e-2 2.739410951246e-2 4.465318035977e-3 3.523978965012e-2 4.866835656452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992890615512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726868038385e-1 5.225683887542e-1 4.455226505490e-1 7.455103246842e-1 4.413059363499e-1 5.112451039125e-1 1.799751413139e-1 5.079360207464e-1 4.854923545543e-2 3.436674598722e-2 2.374577415247e-3 3.388998288534e-2 4.695970362031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993071007788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786711829530e-1 5.188230509406e-1 4.467442121061e-1 7.558460373779e-1 4.398250973163e-1 4.993978756885e-1 1.762433743004e-1 5.134958707011e-1 4.722838264401e-2 3.282846592063e-2 2.397229479985e-3 3.373188315417e-2 4.783834520549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997529727098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846989937932e-1 5.156574364227e-1 4.511161010806e-1 7.656856124120e-1 4.464031899121e-1 4.964171286843e-1 1.690574285321e-1 5.052656788247e-1 4.622974566181e-2 3.234237472467e-2 2.074402679209e-3 3.486829876051e-2 4.771333561049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996962156483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772420164740e-1 5.190838712722e-1 4.444145042669e-1 7.583625030097e-1 4.404540219651e-1 5.094906163928e-1 1.738854293997e-1 5.099648104198e-1 4.705448423440e-2 3.326135720626e-2 1.730056528348e-3 3.424374309643e-2 4.777474221733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018037078012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919216930052e-1 5.102646009671e-1 4.582260473807e-1 7.560019047427e-1 4.502268088640e-1 5.114880025694e-1 1.835745244542e-1 4.900356830916e-1 5.042820066139e-2 3.638907717763e-2 4.852162705320e-3 2.896425654088e-2 4.566411585231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992048145719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.698784053565e-1 5.222883945519e-1 4.301230876140e-1 7.467235241806e-1 4.489913723055e-1 5.189506358304e-1 1.849991478182e-1 5.038254722084e-1 4.778141763240e-2 3.652134517039e-2 2.587760739494e-3 3.194247550095e-2 4.743510681018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021680464128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934728993551e-1 5.082730863835e-1 4.517503500655e-1 7.546868510994e-1 4.806448444869e-1 5.089767089699e-1 1.897834149888e-1 4.719554856577e-1 4.789372765596e-2 3.246418378125e-2 6.799158392515e-3 2.836695935871e-2 4.661279393293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986868303146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993486363555e-1 5.843719296472e-1 3.951212325411e-1 5.916284322718e-1 3.917320170804e-1 5.188965148173e-1 2.870123489529e-1 5.421811653010e-1 5.606359363623e-2 5.764889533098e-2 5.887226023566e-2 5.625057629548e-2 4.774070068043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015174940845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926941170973e-1 5.113719157072e-1 4.553178333777e-1 7.492417832724e-1 4.611000782808e-1 5.081032789480e-1 1.892777011463e-1 4.840610937309e-1 4.877181996443e-2 3.439138073170e-2 6.479574992825e-3 2.762316786978e-2 4.674119572546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962124874096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.784934994987e-1 5.981644918003e-1 4.020641313474e-1 5.481090340155e-1 3.858276440406e-1 5.291059547865e-1 2.895883095430e-1 5.581597735468e-1 5.342306643593e-2 5.055711140444e-2 6.257180231358e-2 5.983136125672e-2 4.622869410677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984433645093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880559199814e-1 5.936426310009e-1 3.900955825248e-1 5.842500531343e-1 3.906858071417e-1 5.325264295795e-1 2.854679851255e-1 5.412564665077e-1 5.744517361341e-2 6.000867106651e-2 5.872310621830e-2 5.498998463966e-2 4.728583455894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018071656936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969890161091e-1 5.069431818891e-1 4.526286376185e-1 7.587640281192e-1 4.878124083874e-1 5.078470122411e-1 1.851401074107e-1 4.614960218315e-1 4.821772286811e-2 3.321853300394e-2 6.742359452138e-3 2.686330518881e-2 4.540932281658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991487131016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787044741250e-1 5.188941450918e-1 4.409616526610e-1 7.552974304227e-1 4.388684698531e-1 5.100991829831e-1 1.738560742505e-1 5.128770419934e-1 4.749669034537e-2 3.220446828609e-2 1.861517665055e-3 3.274997006002e-2 4.761601327840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991241928423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748075940716e-1 5.204945239981e-1 4.328784027930e-1 7.487521771487e-1 4.461954364240e-1 5.127019433050e-1 1.819467628075e-1 5.089020913835e-1 4.636786100746e-2 3.329036623356e-2 2.674025912696e-3 3.349227907253e-2 4.873846426566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994458477671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787308138465e-1 5.202938102952e-1 4.422237868532e-1 7.509257349577e-1 4.522162768623e-1 5.044089344494e-1 1.767893358834e-1 5.046799063070e-1 4.607258753568e-2 3.309775711609e-2 2.614756906429e-3 3.353504308512e-2 4.886973357335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993220062273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755411063771e-1 5.199032651797e-1 4.448808087296e-1 7.511147408174e-1 4.382198780028e-1 5.117117230884e-1 1.797350519256e-1 5.073127534780e-1 4.875261779821e-2 3.358915047975e-2 2.666460377649e-3 3.341283814957e-2 4.637966786897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991839199553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796966595630e-1 5.178749249078e-1 4.434055863894e-1 7.560467781816e-1 4.393107969608e-1 5.048921823746e-1 1.742615355899e-1 5.139758110336e-1 4.682863959007e-2 3.233435245411e-2 2.113543674152e-3 3.313500093303e-2 4.796338790088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996108377081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792146870851e-1 5.179757395145e-1 4.378636526455e-1 7.571551327017e-1 4.459829449297e-1 5.142021960879e-1 1.748723152520e-1 5.071767303247e-1 4.760037274953e-2 3.271074300395e-2 1.792285784487e-3 3.214543414586e-2 4.741614285611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992208445282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757034741254e-1 5.197901942788e-1 4.409925993859e-1 7.509879713537e-1 4.411280864677e-1 5.094374060001e-1 1.804609492385e-1 5.089006239694e-1 4.811567183282e-2 3.319021925837e-2 2.494037538778e-3 3.379281533080e-2 4.721439650193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017937406145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919074852465e-1 5.111026325855e-1 4.745806709185e-1 7.461203387374e-1 4.497976420710e-1 4.735712316848e-1 1.910784927734e-1 5.163485900681e-1 4.604538238355e-2 2.505285391520e-2 6.562517625657e-3 3.674174574559e-2 4.902782239002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992332168225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766966963138e-1 5.195685339699e-1 4.417233381009e-1 7.471034946241e-1 4.397408503647e-1 5.110619383928e-1 1.826157569175e-1 5.080267815437e-1 4.861097763922e-2 3.411760047267e-2 2.927936487508e-3 3.376433067566e-2 4.637393272286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996424263228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754472493782e-1 5.197405602475e-1 4.467553346394e-1 7.536097627913e-1 4.407899084152e-1 5.071011014637e-1 1.803152395893e-1 5.074984924520e-1 4.833285775806e-2 3.397253088035e-2 2.422532998277e-3 3.356164187348e-2 4.687705074090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021697792238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920779603290e-1 5.112931898875e-1 4.540730941513e-1 7.560162342726e-1 4.857253449970e-1 5.014555985187e-1 1.846692103851e-1 4.736662240822e-1 4.753900117842e-2 3.368285054670e-2 5.911478026006e-3 2.845307773862e-2 4.713452812455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992228650061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983289488611e-1 5.835329413070e-1 3.911631015532e-1 5.919160845666e-1 3.999316562115e-1 5.333977669307e-1 2.910425345320e-1 5.186670842473e-1 4.913363229972e-2 6.387735840078e-2 5.710086364676e-2 5.677920929508e-2 5.735746820943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997112224367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761952400827e-1 5.188061635242e-1 4.459444746860e-1 7.522384522678e-1 4.376368847848e-1 5.069842233426e-1 1.831371086229e-1 5.094948992862e-1 4.823934884023e-2 3.440629363583e-2 2.265654173912e-3 3.451097140725e-2 4.725250971246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014175411926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854044529963e-1 5.172843010712e-1 4.857926182080e-1 7.600975591543e-1 4.448866864812e-1 4.595235538790e-1 1.793710825402e-1 5.199460217424e-1 4.546135031438e-2 2.470948584045e-2 6.128542392191e-3 3.593893973928e-2 4.963081756718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971359732832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991815182004e-1 5.867668880219e-1 3.970367023687e-1 5.731022981833e-1 3.898925494508e-1 5.467136098736e-1 2.797533134776e-1 5.236049255880e-1 5.088067246369e-2 5.473897705600e-2 6.360695313556e-2 5.628343440835e-2 4.979789060361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037018792371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061353218981e-1 5.033492100838e-1 4.755747117102e-1 7.745306250505e-1 4.742095518039e-1 4.721548285183e-1 1.765171571579e-1 4.937585466806e-1 4.672878046450e-2 2.662759165857e-2 8.471740840125e-3 2.980930851518e-2 4.915141798889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017616743032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953757362535e-1 5.085869539133e-1 4.410670252373e-1 7.661971686032e-1 4.668066065238e-1 5.068562838855e-1 1.758171332200e-1 4.924248223497e-1 4.744083225511e-2 3.597702763438e-2 4.173702216495e-3 2.865294187295e-2 4.824050906699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003096197999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893268058323e-1 5.124078102385e-1 4.482675306250e-1 7.674448561181e-1 4.521694975245e-1 4.989745958140e-1 1.689760007721e-1 4.997203912669e-1 4.663879090193e-2 3.425902577599e-2 1.985900541625e-3 3.540313522113e-2 4.752185736737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999230444458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768911329835e-1 5.187457620671e-1 4.479491565628e-1 7.479478510095e-1 4.496546890748e-1 4.989479475026e-1 1.831725337225e-1 5.070992511814e-1 4.711866348635e-2 3.428290409597e-2 2.336209981082e-3 3.700789100887e-2 4.807645178175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992481185091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741619581331e-1 5.209045934357e-1 4.428579927440e-1 7.462386532783e-1 4.393318910505e-1 5.122269916872e-1 1.852343154342e-1 5.050355440926e-1 4.932731811642e-2 3.359817986164e-2 2.971378301937e-3 3.428467556491e-2 4.630769339051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967471415667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018473998851e-1 5.787975630342e-1 3.932541449695e-1 5.894757485129e-1 4.064340009290e-1 5.321728408091e-1 2.811247561627e-1 5.175006164178e-1 4.777726108071e-2 5.959997566657e-2 5.434501914339e-2 5.012953595020e-2 5.501255310596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996470224747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853009274002e-1 5.893645080391e-1 3.874953276531e-1 5.728340661189e-1 3.851758156762e-1 5.550948814611e-1 3.060475598259e-1 5.191139440983e-1 5.398324232381e-2 6.139524357788e-2 6.920479631220e-2 6.054896021882e-2 5.091095204129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024607655703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796446395462e-1 5.201651686786e-1 4.969931357692e-1 7.578944668585e-1 4.480419357895e-1 4.575258063348e-1 1.830436576047e-1 5.194007663806e-1 4.607122387041e-2 2.362609847831e-2 6.669004840397e-3 3.653190614215e-2 4.899984540986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994543132132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774317675852e-1 5.187517041046e-1 4.419584269479e-1 7.468868439422e-1 4.407105214896e-1 5.091040689227e-1 1.843182505930e-1 5.096469964260e-1 4.822794811286e-2 3.379250303840e-2 2.977618794467e-3 3.374197794859e-2 4.699450422625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995823300171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755532205438e-1 5.197842174916e-1 4.373073721503e-1 7.566267334062e-1 4.415066163092e-1 5.121604629938e-1 1.782055437231e-1 5.107799827659e-1 4.752116857868e-2 3.310057598632e-2 1.748193871169e-3 3.364212057295e-2 4.788709177758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015897475493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897777611324e-1 5.120997667900e-1 4.444201140531e-1 7.528007509018e-1 4.701838545911e-1 5.130646747270e-1 1.860606590115e-1 4.847649900823e-1 4.791865914812e-2 3.332107368924e-2 5.789227239655e-3 2.860157283559e-2 4.709437129172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992648143118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790296595033e-1 5.188264610390e-1 4.466213533218e-1 7.495667395330e-1 4.386885905412e-1 5.101554477084e-1 1.785028729622e-1 5.060947229814e-1 4.881076434427e-2 3.360826099286e-2 2.787270606913e-3 3.363626485146e-2 4.631973473183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991997831178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758867728096e-1 5.206719245918e-1 4.366897800626e-1 7.466115448690e-1 4.461953389994e-1 5.094064215614e-1 1.804129569905e-1 5.109417450691e-1 4.615780224495e-2 3.355543326002e-2 2.632315132768e-3 3.362227045511e-2 4.921352513236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982300076590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.763763030897e-1 5.937154806261e-1 4.035366228763e-1 5.670699856620e-1 3.819123241845e-1 5.128529806153e-1 2.970182517338e-1 5.652484673453e-1 5.434656022459e-2 5.301268369037e-2 6.535857603855e-2 6.341090837993e-2 4.844093212361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016192164424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889322607390e-1 5.128743914625e-1 4.538345816708e-1 7.490156871651e-1 4.562768048503e-1 5.124404671227e-1 1.873387914048e-1 4.924720854389e-1 4.809241124472e-2 3.295881891970e-2 6.210731034826e-3 2.852512189451e-2 4.722001147590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998055364656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.707136137609e-1 5.214289610648e-1 4.406988759336e-1 7.548370413660e-1 4.375587279966e-1 5.135694314041e-1 1.795824802479e-1 5.142905278627e-1 4.797716447536e-2 3.510045467352e-2 1.664020476725e-3 3.285256372990e-2 4.778150166371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000374895546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806915432949e-1 5.162944312453e-1 4.477535537265e-1 7.628717070230e-1 4.383796960017e-1 5.072169725287e-1 1.745797316232e-1 5.074234435340e-1 4.843060439434e-2 3.564176031857e-2 1.662555921737e-3 3.293402361715e-2 4.649487231739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995551943595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762602071914e-1 5.199013932600e-1 4.445821534493e-1 7.533716643946e-1 4.541790730590e-1 5.082383406178e-1 1.771457490704e-1 4.962346967325e-1 4.772030643989e-2 3.582530626660e-2 2.677456736338e-3 3.251056396757e-2 4.690503240978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019346208292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928851456155e-1 5.082421159338e-1 4.664373737066e-1 7.625061990046e-1 4.497649326594e-1 5.050096316803e-1 1.831568058196e-1 4.881748471105e-1 4.962276280222e-2 3.422234670519e-2 5.704786853203e-3 2.854514171712e-2 4.507411868436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002781119579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819076301876e-1 5.164227652135e-1 4.506800599451e-1 7.594509363348e-1 4.404759429889e-1 5.121595182409e-1 1.729124313970e-1 5.019368861067e-1 5.000347115632e-2 3.723682147799e-2 1.737840031772e-3 3.287552693593e-2 4.498128956196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999677367288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786143754795e-1 5.175117124572e-1 4.427342945282e-1 7.667591320902e-1 4.486772060532e-1 5.062923211496e-1 1.722391983518e-1 5.036311934990e-1 4.754234557023e-2 3.497451901751e-2 1.675844611607e-3 3.177612611369e-2 4.724909836583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013663386981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917312174094e-1 5.112060288899e-1 4.475648758871e-1 7.423825996940e-1 4.732643495474e-1 5.099148283410e-1 1.919655277602e-1 4.831473718288e-1 4.737718601477e-2 3.364270480638e-2 6.790369393592e-3 2.760102771710e-2 4.707529969179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997229051596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833365645241e-1 5.160221613298e-1 4.444989975036e-1 7.626923594210e-1 4.430870756092e-1 5.057860012033e-1 1.722493911019e-1 5.065335005520e-1 4.712493162201e-2 3.257195140956e-2 1.844864800481e-3 3.344701323013e-2 4.803423928931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992206007419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812057389936e-1 5.189276158482e-1 4.439861796185e-1 7.508014824685e-1 4.451022257447e-1 5.078384090520e-1 1.709110733391e-1 5.091020386436e-1 4.724790582056e-2 3.334308739207e-2 1.876251473238e-3 3.411931333970e-2 4.774468568482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999068864702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792019588687e-1 5.167027546216e-1 4.441592062423e-1 7.605830556404e-1 4.382485493687e-1 5.078336142528e-1 1.788334048001e-1 5.099483688929e-1 4.783062544111e-2 3.300804119840e-2 2.377318449489e-3 3.346594456443e-2 4.687602236092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983461077908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902237330233e-1 5.887197023443e-1 3.994710487767e-1 5.811853433391e-1 3.832983477170e-1 5.412573188129e-1 2.911053336841e-1 5.276494072076e-1 4.988168220369e-2 5.831894657243e-2 6.319462559940e-2 5.687174029323e-2 5.228384833374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982132898849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.802716715664e-1 5.894457983313e-1 3.779976623074e-1 5.820914160759e-1 3.947011583309e-1 5.547508180832e-1 2.975803374286e-1 5.221489832884e-1 5.003365868964e-2 6.307265892771e-2 6.056086682326e-2 5.495417454117e-2 5.452369445484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015411899591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917272930176e-1 5.092915581298e-1 4.563531816421e-1 7.587135321096e-1 4.443500260467e-1 4.861079295347e-1 1.840438468640e-1 5.225159233171e-1 4.648973209089e-2 2.693534547257e-2 4.511865370249e-3 3.522431236170e-2 4.914735363448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993757241225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731155931287e-1 5.205439822215e-1 4.502738880118e-1 7.496174305881e-1 4.359309860412e-1 5.057134250737e-1 1.823159780131e-1 5.103735987487e-1 4.935396297543e-2 3.246171550916e-2 2.725334296276e-3 3.450840755442e-2 4.682293906300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021791425254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991979568098e-1 5.063303878998e-1 4.515081622079e-1 7.633801928814e-1 4.582929542263e-1 4.872292883041e-1 1.781350164279e-1 5.131902562988e-1 4.650673845081e-2 2.730822206049e-2 3.239556759623e-3 3.721872834023e-2 5.025396458712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015882662791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915325062060e-1 5.104759041108e-1 4.357213236504e-1 7.645201481816e-1 4.675201118755e-1 5.184839211090e-1 1.793331132145e-1 4.854687833775e-1 4.918467185839e-2 3.368861865422e-2 3.944126209060e-3 2.896894298859e-2 4.704049135539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993736234642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818233683038e-1 5.178046674593e-1 4.493434547437e-1 7.521625348990e-1 4.419680264770e-1 5.058848859191e-1 1.761458892871e-1 5.042504033110e-1 4.828612161686e-2 3.400852743318e-2 2.573717370484e-3 3.316258735416e-2 4.632205046689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996552037964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810415086341e-1 5.172419673428e-1 4.399577813933e-1 7.600657877654e-1 4.501307184904e-1 5.090656836257e-1 1.737731238124e-1 5.030452251931e-1 4.833616726008e-2 3.247028195788e-2 2.499854163678e-3 3.152252348826e-2 4.740141483697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979793338900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817610107596e-1 5.925602923951e-1 3.911349195734e-1 5.800838938514e-1 3.792228592450e-1 5.467595690457e-1 2.938588555248e-1 5.308899498328e-1 5.048761874350e-2 5.931997664643e-2 6.442753862262e-2 5.667067792234e-2 5.261617673777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013512803741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894026375736e-1 5.119339238618e-1 4.442415463280e-1 7.578143442972e-1 4.631004497359e-1 5.107795092070e-1 1.817278747480e-1 4.917041720492e-1 4.778744285232e-2 3.309062777937e-2 4.696744493802e-3 2.959406648974e-2 4.763946432524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991466487734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776324844819e-1 5.199118620027e-1 4.388370942165e-1 7.505032861423e-1 4.477210303113e-1 5.105116611594e-1 1.777732649327e-1 5.045540091412e-1 4.804894463734e-2 3.349010649843e-2 2.321989365626e-3 3.294332068578e-2 4.721743415895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992612169876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787218873389e-1 5.174432822870e-1 4.535928321410e-1 7.544888822986e-1 4.356821281008e-1 4.979875495262e-1 1.808545871281e-1 5.116055981011e-1 4.728198748943e-2 3.147054808503e-2 3.176237231326e-3 3.346144543750e-2 4.684520471061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012217977117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929987200402e-1 5.102424274176e-1 4.449987073164e-1 7.430542055390e-1 4.680035579110e-1 5.108670299388e-1 1.914310474131e-1 4.879786587807e-1 4.767450098700e-2 3.335526777591e-2 6.480275889517e-3 2.795895941950e-2 4.717461868775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982386278238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851316609229e-1 5.876912550927e-1 3.807557786444e-1 5.863600079473e-1 3.949684513015e-1 5.500684138863e-1 2.951804945091e-1 5.191365943924e-1 5.035844895727e-2 6.203224595212e-2 6.042905195826e-2 5.605641641782e-2 5.421745825571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015468905923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941146261762e-1 5.092638357811e-1 4.642689912763e-1 7.596757617162e-1 4.435225815000e-1 4.801699263508e-1 1.793693870483e-1 5.226053592291e-1 4.611040477503e-2 2.626477964829e-2 4.365525082279e-3 3.650009787579e-2 4.923762946349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998854340315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774000095042e-1 5.178869257343e-1 4.458218834734e-1 7.637907981629e-1 4.400297785289e-1 5.045443907008e-1 1.779215549130e-1 5.060655592959e-1 4.793131119165e-2 3.363087917153e-2 2.404628645576e-3 3.454131752008e-2 4.688530347332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992272240092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761969300560e-1 5.200016787676e-1 4.416149183462e-1 7.542190648889e-1 4.417844856563e-1 5.118055152821e-1 1.744918490159e-1 5.094709817559e-1 4.790648918601e-2 3.261927628901e-2 1.970828610195e-3 3.291726902018e-2 4.727295321780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999404664356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767791855929e-1 5.185031021461e-1 4.439568176727e-1 7.569446991997e-1 4.416068451252e-1 5.069461110048e-1 1.801168171216e-1 5.104993661510e-1 4.726583675396e-2 3.289860494688e-2 2.504215044776e-3 3.348444474798e-2 4.789861884781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998236725935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769101785301e-1 5.188541609687e-1 4.518859460227e-1 7.525049291857e-1 4.413555089698e-1 5.009923209346e-1 1.784035267595e-1 5.106130427403e-1 4.732203161643e-2 3.323591981551e-2 2.762205579568e-3 3.620195171134e-2 4.719500310118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020557137424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931388194397e-1 5.082256834090e-1 4.635746537799e-1 7.660173437696e-1 4.480327342998e-1 4.799184653581e-1 1.806920803924e-1 5.186011954137e-1 4.629829608601e-2 2.710836873234e-2 4.625072233168e-3 3.535293364064e-2 4.897149086990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995084622665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771095871725e-1 5.196100534165e-1 4.371502386172e-1 7.512590378079e-1 4.472295249984e-1 5.081295082750e-1 1.793498639896e-1 5.095490633071e-1 4.633135024133e-2 3.304490365211e-2 2.707409344541e-3 3.462758643977e-2 4.898649540334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994992356248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767728614907e-1 5.188088957180e-1 4.438552675879e-1 7.571187475666e-1 4.367767546765e-1 5.110737834967e-1 1.753139982908e-1 5.128583733371e-1 4.807252299571e-2 3.224526905359e-2 1.972571881560e-3 3.306729008554e-2 4.705602006760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997227657396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793568624728e-1 5.175750680937e-1 4.471210859504e-1 7.569566505741e-1 4.415703504836e-1 5.073715634813e-1 1.757491817531e-1 5.071548169868e-1 4.805616803803e-2 3.286856963948e-2 2.235599531270e-3 3.466868437450e-2 4.654305601705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995932340188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777883125011e-1 5.189127163212e-1 4.369802875169e-1 7.594209160360e-1 4.431446124663e-1 5.136987180065e-1 1.732073639818e-1 5.096706024973e-1 4.780897650145e-2 3.333573211071e-2 1.739077910849e-3 3.279248697982e-2 4.743253735844e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999673191439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221707684401e0 3.974312235030e-1 1.186620751480e0 1.127023513216e0 1.876613658193e0 1.374214765940e-1 7.655804604019e-2 -7.115406420028e-2 5.168308186826e-3 1.718498082245e-2 1.202672244962e-2 9.715867841755e-3 3.355022910746e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984029704767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199093065584e0 4.095123236746e-1 1.690915454615e0 1.126549677268e0 1.347724007374e0 -1.053173824775e-2 7.771052003267e-2 9.510149209850e-2 4.001482291837e-3 1.139472543741e-2 1.277738936534e-2 1.498823030565e-2 4.793074968778e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980068104689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196612325946e0 4.109454891725e-1 1.686412064127e0 1.123908998617e0 1.347984721989e0 -8.397028742932e-3 7.857605584476e-2 9.583351720475e-2 3.998333501642e-3 1.149910936984e-2 1.285376020745e-2 1.502087696920e-2 4.819880483594e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.034640604320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.288594152060e0 3.613864375130e-1 1.243545707961e0 1.110545661315e0 1.901457680315e0 1.033526430954e-1 6.804168478485e-2 -8.623790629685e-2 4.827974890397e-3 1.638134989928e-2 1.069483707193e-2 9.169851973699e-3 2.880529736500e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997048322909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231692683860e0 3.914859140679e-1 1.696035402531e0 1.147069768857e0 1.340214043490e0 -1.550822056444e-2 7.202084652773e-2 8.713027738427e-2 4.148017295081e-3 1.098129024625e-2 1.233974067990e-2 1.461072320108e-2 4.827835333146e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985481943247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205664946527e0 4.053731781670e-1 1.670863129354e0 1.144535966830e0 1.349568908322e0 -7.976850578249e-3 7.398224604234e-2 9.550942401339e-2 4.247772820485e-3 1.156355880506e-2 1.264732528411e-2 1.467556949864e-2 4.826768160207e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989598278385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224225765966e0 3.968202870472e-1 1.167622870904e0 1.136014723209e0 1.867494223526e0 1.403375734076e-1 7.609783236276e-2 -6.595311859311e-2 4.886337690244e-3 1.676003073889e-2 1.246344777198e-2 9.245743503210e-3 3.582560851759e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016297128133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.254825517052e0 3.811645105654e-1 1.685552931913e0 1.117593608500e0 1.417497598873e0 -1.835175850124e-2 7.050272910403e-2 6.116071658587e-2 3.510271881853e-3 1.110203594740e-2 1.172958628891e-2 1.527976869024e-2 4.729611231804e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978606198386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207996956173e0 4.057324574213e-1 1.183536840062e0 1.102240862696e0 1.852290828320e0 1.561196523068e-1 8.109954320058e-2 -5.906685103819e-2 5.263777926111e-3 1.674438795240e-2 1.351664209840e-2 9.393415753334e-3 3.737685513563e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.013545978368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.259839107089e0 3.791135283686e-1 1.677221608480e0 1.107763900092e0 1.421177199392e0 -1.662765160122e-2 7.675138797793e-2 6.125477197006e-2 3.749685422577e-3 1.129585125281e-2 1.165841318008e-2 1.538737459283e-2 4.960802151988e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975658543381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198979522776e0 4.109907512503e-1 1.690627142136e0 1.106379175259e0 1.352658299558e0 -8.045696984192e-3 8.166246499180e-2 9.413400127737e-2 3.971700686566e-3 1.144616806020e-2 1.264445149695e-2 1.538323594852e-2 4.827326925192e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983978720303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204619848560e0 4.071824072859e-1 1.700773354703e0 1.113055104362e0 1.350275077351e0 -1.234679401794e-2 7.640375149852e-2 9.638343306872e-2 3.912893089835e-3 1.128005207689e-2 1.292012874751e-2 1.492962280416e-2 4.589840773301e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966253526394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186399624580e0 4.172301821584e-1 1.678976097036e0 1.109103112785e0 1.334575108175e0 -2.674862767187e-3 8.419117701981e-2 1.088897177109e-1 4.359005241713e-3 1.151717653915e-2 1.335395505155e-2 1.526582543426e-2 5.067407429169e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966414910617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192202001964e0 4.152112360645e-1 1.684770641334e0 1.110630467011e0 1.324535248168e0 -2.895792053612e-3 8.463218742658e-2 1.081788586063e-1 4.135540514632e-3 1.145681079055e-2 1.337901478808e-2 1.528271285579e-2 4.895983145701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004350857106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.246515726807e0 3.846351076668e-1 1.698250921650e0 1.132045404025e0 1.364734879934e0 -1.787241953646e-2 7.296621553756e-2 7.721199347127e-2 3.768072524343e-3 1.094940923625e-2 1.209030214278e-2 1.447373476753e-2 4.581508878881e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002077224147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243969738446e0 3.858375019163e-1 1.205598447343e0 1.117505321466e0 1.866402809498e0 1.313188078960e-1 7.396439857223e-2 -6.860504196419e-2 5.045640504118e-3 1.627321359080e-2 1.214655619590e-2 9.108807869529e-3 3.511022812750e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.168916265855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.434023327662e0 2.629310398633e-1 1.552618408947e0 1.167853491429e0 1.894845460356e0 -7.564103525255e-2 4.062387284258e-2 -1.413324546352e-1 1.980354865446e-3 1.164236841555e-2 1.014107435687e-2 8.018335105230e-3 1.212021899761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981582221658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207162777811e0 4.060987874316e-1 1.689939300990e0 1.114315938906e0 1.352330049315e0 -9.344957065482e-3 7.665216936267e-2 9.635399464105e-2 4.176253198600e-3 1.136000005693e-2 1.291583516822e-2 1.490674613548e-2 4.715325707142e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.395376730203e-2" y3="-2.577953237182e-2" z3="9.528623002046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194980546068e0" y3="6.753748233724e-1" z3="8.898155144318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169123932237e0" y3="2.117611046286e0" z3="-1.709590368600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.374256681185e-2" y3="2.875727638465e0" z3="1.045536492672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517357174275e0" y3="-5.754693349434e-3" z3="1.229841692202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267751541230e0" y3="7.006449984803e-1" z3="-1.329384862131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277474805156e0" y3="2.172763595589e0" z3="-5.481425809686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517451802868e0" y3="2.850730244066e0" z3="2.478382544520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958413479099e0" y3="-4.250359413753e-3" z3="1.563467607017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714614460102e0" y3="7.016831695722e-1" z3="1.531063872937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693625291562e0" y3="2.127686829267e0" z3="1.870060811011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920837934390e0" y3="2.852967349195e0" z3="-5.277408383037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385307873250e0" y3="-2.876747519073e-2" z3="4.247851150581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189129313078e0" y3="6.697377459522e-1" z3="8.539767882862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218911425125e0" y3="2.110930344145e0" z3="-1.696326740081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441285733049e0" y3="2.845488670506e0" z3="1.095388999786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881924870165e0" y3="-1.625055112716e-2" z3="1.525544749479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651379111945e0" y3="7.145316334345e-1" z3="-2.209623610675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635110544577e0" y3="2.139836133453e0" z3="1.768042091059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851458042278e0" y3="2.840226102126e0" z3="3.613982095164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229453618229e1" y3="-2.287723629992e-2" z3="2.108276755345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106314962381e1" y3="6.890094015334e-1" z3="2.562252559728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106883353330e1" y3="2.135575687228e0" z3="3.254375053746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225970053681e1" y3="2.856083726566e0" z3="2.273404751017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472170734727e1" y3="1.015159016150e-2" z3="3.873762910965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351236076955e1" y3="6.784229052844e-1" z3="1.584078130098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349431723352e1" y3="2.133713821146e0" z3="-6.256745098957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475987288277e1" y3="2.892523116628e0" z3="-5.021684431352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724682051805e1" y3="6.859004881340e-3" z3="-2.121960716054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595535355879e1" y3="7.601214075775e-1" z3="-1.907887727129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599751230851e1" y3="2.168371890340e0" z3="1.505611013957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719430206903e1" y3="2.838006106360e0" z3="2.287750016593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969017963136e1" y3="1.153511592045e-2" z3="1.189120659304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846144967745e1" y3="7.403750031933e-1" z3="9.159903498894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842358073038e1" y3="2.109754542196e0" z3="1.693441913991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964415068412e1" y3="2.858941801979e0" z3="-8.817580823525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746005547615e-2" y3="4.248978881896e0" z3="1.956687612727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226927935340e0" y3="4.968566871018e0" z3="1.977619348605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218243230043e0" y3="6.390125996286e0" z3="2.555708844841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.995843407918e-3" y3="7.090308828341e0" z3="2.236142776611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499915760144e0" y3="4.264305223598e0" z3="3.230666428141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263256714264e0" y3="4.969790513135e0" z3="2.636292576530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239289649418e0" y3="6.370825593989e0" z3="2.486756386451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463239059594e0" y3="7.110688581880e0" z3="2.850682136164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944602085767e0" y3="4.280062616763e0" z3="2.384263830020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724185492524e0" y3="4.978188680169e0" z3="3.464899976274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717439836799e0" y3="6.396975818318e0" z3="2.897203393059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918391586986e0" y3="7.073855767250e0" z3="1.346810480167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400527422841e0" y3="4.244826483230e0" z3="2.103238361488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163310714466e0" y3="4.957484936908e0" z3="2.339521991014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159028127192e0" y3="6.378447837049e0" z3="1.983376490120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381743366288e0" y3="7.051721397080e0" z3="9.785717471703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840027649397e0" y3="4.261025623704e0" z3="3.657926736312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618091866112e0" y3="4.961668141956e0" z3="2.953724373460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606047616272e0" y3="6.370456993225e0" z3="1.935372327915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833574721999e0" y3="7.072869082606e0" z3="1.514443972020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228124035539e1" y3="4.269015598449e0" z3="2.720876029189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106284681454e1" y3="4.978217388205e0" z3="3.336239915378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104085888304e1" y3="6.398412438182e0" z3="2.569699191510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228706986918e1" y3="7.121230804671e0" z3="2.674689760483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475148742638e1" y3="4.312726438836e0" z3="2.239161998040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352508953894e1" y3="4.992280392787e0" z3="2.794781195184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352495238468e1" y3="6.399990910996e0" z3="3.383524842138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476292156734e1" y3="7.096958595947e0" z3="3.163913680602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722048664293e1" y3="4.275271636661e0" z3="1.929165517422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597862977634e1" y3="4.992539819289e0" z3="2.127269374104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596845183052e1" y3="6.389632309424e0" z3="1.870246537479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717882466365e1" y3="7.138934222559e0" z3="-1.162649879937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967484026024e1" y3="4.284556779840e0" z3="1.674403834638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843335320248e1" y3="4.956553505624e0" z3="1.317367434547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847394151799e1" y3="6.391834925730e0" z3="-1.263555839649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968988301227e1" y3="7.117006455441e0" z3="1.705581276914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.914957402661e-2" y3="8.490254749424e0" z3="1.161207664847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229806675533e0" y3="9.223078898447e0" z3="1.756437769134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225018404150e0" y3="1.065729577981e1" z3="1.801680667634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.878299458991e-2" y3="1.138537703491e1" z3="8.796387665738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.441717451357e0" y3="8.488105705002e0" z3="2.035102153121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213692005267e0" y3="9.194081935600e0" z3="-9.148855933552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236309573523e0" y3="1.067674790480e1" z3="-1.470153836730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487772300102e0" y3="1.137205987834e1" z3="2.058245115682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899900610023e0" y3="8.495936206422e0" z3="-1.966862321331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.656889431349e0" y3="9.240189269475e0" z3="-7.064672232243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679343240096e0" y3="1.067219379101e1" z3="2.134524154606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909657722444e0" y3="1.135278440623e1" z3="2.459355880141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407461044582e0" y3="8.480800587048e0" z3="-1.578065826846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157591281477e0" y3="9.240728633404e0" z3="-2.556284531634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136727023786e0" y3="1.066144913651e1" z3="6.618503302573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.340144044309e0" y3="1.133172529724e1" z3="1.821597285436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817206261115e0" y3="8.499558436327e0" z3="-1.155035491545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597906480599e0" y3="9.236512268339e0" z3="1.170804734871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587396983571e0" y3="1.060876661102e1" z3="1.817003719186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832695729546e0" y3="1.131903764616e1" z3="2.218291935189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230535396450e1" y3="8.485353146344e0" z3="1.173664798535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109643590536e1" y3="9.234710389854e0" z3="-1.735341013936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106801306616e1" y3="1.066728368902e1" z3="9.819514168379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227755897687e1" y3="1.135397953947e1" z3="1.051849698446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479334999425e1" y3="8.512592086525e0" z3="2.202632241837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355439723440e1" y3="9.171702359880e0" z3="-8.604137394542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353758811872e1" y3="1.067928205308e1" z3="-1.632762236733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478126948084e1" y3="1.140259029708e1" z3="7.765323224339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721268962532e1" y3="8.560525528643e0" z3="1.838384446361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598332604880e1" y3="9.249953054016e0" z3="2.148056231625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598847276042e1" y3="1.068341136987e1" z3="1.322534883552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722604659013e1" y3="1.137244212505e1" z3="1.054060015941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965958563401e1" y3="8.517286471916e0" z3="2.096607887571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842466192708e1" y3="9.236855611927e0" z3="2.344645531727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843209450339e1" y3="1.067438415471e1" z3="2.450856260810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968245016929e1" y3="1.137073455754e1" z3="2.438945406569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.496162956219e-3" y3="1.275478910772e1" z3="8.952527503782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191910291862e0" y3="1.349891082678e1" z3="2.000725834799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214548636140e0" y3="1.489712635204e1" z3="1.152540066493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.109626774809e-3" y3="1.561957322652e1" z3="-2.656244017449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502970087041e0" y3="1.276269838553e1" z3="2.201994546097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266589922920e0" y3="1.345616648280e1" z3="-1.219317977514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284030933002e0" y3="1.488780623167e1" z3="-2.165566150420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494034613651e0" y3="1.562915964048e1" z3="1.689290972583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917213421297e0" y3="1.276847752646e1" z3="3.397053518455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697057696750e0" y3="1.348222623458e1" z3="3.158364739058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694893814049e0" y3="1.491514903318e1" z3="3.001334405543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927772138359e0" y3="1.562060179098e1" z3="2.772248146542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362205403094e0" y3="1.275127392483e1" z3="3.130775438971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145109317011e0" y3="1.347571653461e1" z3="3.266637624081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153347518555e0" y3="1.488925907273e1" z3="2.846342001690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381579266053e0" y3="1.556304796910e1" z3="2.074368267191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830953555128e0" y3="1.272329835659e1" z3="2.837017597146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587764251392e0" y3="1.344348268209e1" z3="3.237999983652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.566594157832e0" y3="1.484181406537e1" z3="2.501490582230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799091564844e0" y3="1.553939413707e1" z3="-1.405996419981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229751364417e1" y3="1.274601105857e1" z3="2.520718652090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106433143564e1" y3="1.339327132766e1" z3="3.082162565255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109002114387e1" y3="1.481211752306e1" z3="-2.438409735363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232437412433e1" y3="1.556415973290e1" z3="1.360375128302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475010766234e1" y3="1.280981553884e1" z3="1.012099715364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353908414642e1" y3="1.348059643780e1" z3="2.144045682571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352506409187e1" y3="1.491599373708e1" z3="2.339691867475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477339701316e1" y3="1.564695888320e1" z3="2.561312202017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726179893320e1" y3="1.282859103236e1" z3="-1.002632221866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597514507682e1" y3="1.358754874865e1" z3="-9.073175141269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600048826944e1" y3="1.497342562355e1" z3="3.166974280926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722727850330e1" y3="1.563179114049e1" z3="2.957148799402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969711219137e1" y3="1.278919734185e1" z3="2.649245697227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849475915765e1" y3="1.351450636308e1" z3="2.236899286395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847380975677e1" y3="1.491036988761e1" z3="2.618695631751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969946127676e1" y3="1.561252434015e1" z3="2.016873297959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.264418602521e-3" y3="1.708494790023e1" z3="-2.139314309932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228510692732e0" y3="1.776296135536e1" z3="1.023426012315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219685714995e0" y3="1.916254915438e1" z3="1.392421387853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.633755127333e-2" y3="1.985028717690e1" z3="1.099798535281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475534577328e0" y3="1.703077495891e1" z3="2.107816592422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266279826764e0" y3="1.776023524209e1" z3="4.684438966519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263877002125e0" y3="1.913770862368e1" z3="9.715173371979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498756667920e0" y3="1.985791229256e1" z3="1.631332391530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929531949126e0" y3="1.701144372443e1" z3="1.595349722210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721185187450e0" y3="1.772777070869e1" z3="2.326878949135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718889915404e0" y3="1.914760959621e1" z3="1.696034331551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955148336086e0" y3="1.985186950702e1" z3="1.123615244393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422714157146e0" y3="1.697046930624e1" z3="-1.718355759489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141297273618e0" y3="1.771911690527e1" z3="-2.083003910733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167230075517e0" y3="1.915578948269e1" z3="-2.213207424757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382286650036e0" y3="1.983289044388e1" z3="-9.513664025800e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852512542862e0" y3="1.700609510189e1" z3="-1.853848782956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660071018612e0" y3="1.772423818347e1" z3="2.385255044185e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634003616383e0" y3="1.911907845851e1" z3="5.079186755165e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860003019429e0" y3="1.983525373294e1" z3="9.927096472198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229608303821e1" y3="1.697743586133e1" z3="-1.835245212573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105576140725e1" y3="1.770194807069e1" z3="1.321007601613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107320311567e1" y3="1.910686964418e1" z3="6.914918494512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230504778005e1" y3="1.983488436721e1" z3="6.808220275010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479756701650e1" y3="1.703372040841e1" z3="1.271104634472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357492732897e1" y3="1.773718954517e1" z3="-2.272987404683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354207827171e1" y3="1.917858945581e1" z3="-2.239264555190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475574507187e1" y3="1.986901617696e1" z3="9.151397493198e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722956657928e1" y3="1.704307476812e1" z3="2.737457783765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600472582287e1" y3="1.774375806876e1" z3="1.853364915036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600609081631e1" y3="1.915758103485e1" z3="4.616617982483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721261910946e1" y3="1.984099094571e1" z3="1.489952453007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968945261757e1" y3="1.704499365565e1" z3="1.752548454472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845876613621e1" y3="1.774767860313e1" z3="2.111446839810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844249944609e1" y3="1.915341675742e1" z3="1.321203481690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967049298610e1" y3="1.987165486908e1" z3="1.371306188630e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.250862988377e-2" y3="1.638731390758e1" z3="-1.504603718461e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.767362557887e0" y3="1.725507599363e1" z3="-1.442209175895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293566501496e1" y3="1.729870334660e1" z3="-1.457453913135e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.366377717400e0" y3="1.412267172858e1" z3="-1.476489042176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042168230037e1" y3="1.500778363691e1" z3="-1.339547466969e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663399091270e1" y3="1.340164764577e1" z3="-1.339979215371e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297375588084e0" y3="9.926440298016e0" z3="-1.386293731735e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.837059582482e0" y3="8.852757884956e0" z3="-1.491332765236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356753561675e1" y3="9.888087140822e0" z3="-1.373047005243e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.152311276864e0" y3="8.890290115732e0" z3="-1.413999802508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043225794056e1" y3="8.871826609829e0" z3="-1.401558553670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783990539050e1" y3="6.792410512353e0" z3="-1.377476135976e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867606464584e0" y3="2.507308043877e0" z3="-1.372144735468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.509076269514e0" y3="2.515484860174e0" z3="-1.356435793978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413414346168e1" y3="2.508031596209e0" z3="-1.334896478078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291146847907e0" y3="1.461411235933e0" z3="-1.370425396364e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.728969924276e0" y3="1.050487972833e0" z3="-1.584045769027e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661472687556e1" y3="4.617119924987e-1" z3="-1.454857794243e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.014,-.0258,.0953;-1.195,.6754,.089;-1.1691,2.1176,-.171;.0337,2.8757,.1046;2.5174,-.0058,.123;1.2678,.7006,-.1329;1.2775,2.1728,-.0548;2.5175,2.8507,.2478;4.9584,-.0043,.1563;3.7146,.7017,.1531;3.6936,2.1277,.187;4.9208,2.853,-.0528;7.3853,-.0288,.0425;6.1891,.6697,.0854;6.2189,2.1109,-.1696;7.4413,2.8455,.1095;9.8819,-.0163,.1526;8.6514,.7145,-.221;8.6351,2.1398,.1768;9.8515,2.8402,.3614;12.2945,-.0229,.2108;11.0631,.689,.2562;11.0688,2.1356,.3254;12.2597,2.8561,.2273;14.7217,.0102,.0387;13.5124,.6784,.1584;13.4943,2.1337,-.0626;14.7599,2.8925,-.0502;17.2468,.0069,-.2122;15.9554,.7601,-.1908;15.9975,2.1684,.1506;17.1943,2.838,.2288;19.6902,.0115,.1189;18.4614,.7404,.0916;18.4236,2.1098,.1693;19.6442,2.8589,-.0882;.0175,4.249,.1957;-1.2269,4.9686,.1978;-1.2182,6.3901,.2556;.002,7.0903,.2236;2.4999,4.2643,.3231;1.2633,4.9698,.2636;1.2393,6.3708,.2487;2.4632,7.1107,.2851;4.9446,4.2801,.2384;3.7242,4.9782,.3465;3.7174,6.397,.2897;4.9184,7.0739,.1347;7.4005,4.2448,.2103;6.1633,4.9575,.234;6.159,6.3784,.1983;7.3817,7.0517,.0979;9.84,4.261,.3658;8.6181,4.9617,.2954;8.606,6.3705,.1935;9.8336,7.0729,.1514;12.2812,4.269,.2721;11.0628,4.9782,.3336;11.0409,6.3984,.257;12.2871,7.1212,.2675;14.7515,4.3127,.2239;13.5251,4.9923,.2795;13.525,6.4,.3384;14.7629,7.097,.3164;17.2205,4.2753,.1929;15.9786,4.9925,.2127;15.9685,6.3896,.187;17.1788,7.1389,-.1163;19.6748,4.2846,.1674;18.4334,4.9566,.1317;18.4739,6.3918,-.1264;19.6899,7.117,.1706;-.0391,8.4903,.1161;-1.2298,9.2231,.1756;-1.225,10.6573,.1802;-.0188,11.3854,.088;2.4417,8.4881,.2035;1.2137,9.1941,-.0915;1.2363,10.6767,-.147;2.4878,11.3721,.2058;4.8999,8.4959,-.1967;3.6569,9.2402,-.0706;3.6793,10.6722,.2135;4.9097,11.3528,.2459;7.4075,8.4808,-.1578;6.1576,9.2407,-.2556;6.1367,10.6614,.0662;7.3401,11.3317,.1822;9.8172,8.4996,-.1155;8.5979,9.2365,.1171;8.5874,10.6088,.1817;9.8327,11.319,.2218;12.3054,8.4854,.1174;11.0964,9.2347,-.1735;11.068,10.6673,.0982;12.2776,11.354,.1052;14.7933,8.5126,.2203;13.5544,9.1717,-.086;13.5376,10.6793,-.1633;14.7813,11.4026,.0777;17.2127,8.5605,.1838;15.9833,9.25,.2148;15.9885,10.6834,.1323;17.226,11.3724,.1054;19.6596,8.5173,.2097;18.4247,9.2369,.2345;18.4321,10.6744,.2451;19.6825,11.3707,.2439;.0035,12.7548,.0895;-1.1919,13.4989,.2001;-1.2145,14.8971,.1153;-.0041,15.6196,-.2656;2.503,12.7627,.2202;1.2666,13.4562,-.1219;1.284,14.8878,-.2166;2.494,15.6292,.1689;4.9172,12.7685,.3397;3.6971,13.4822,.3158;3.6949,14.9151,.3001;4.9278,15.6206,.2772;7.3622,12.7513,.3131;6.1451,13.4757,.3267;6.1533,14.8893,.2846;7.3816,15.563,.2074;9.831,12.7233,.2837;8.5878,13.4435,.3238;8.5666,14.8418,.2501;9.7991,15.5394,-.1406;12.2975,12.746,.2521;11.0643,13.3933,.3082;11.09,14.8121,-.0244;12.3244,15.5642,.136;14.7501,12.8098,.1012;13.5391,13.4806,.2144;13.5251,14.916,.234;14.7734,15.647,.2561;17.2618,12.8286,-.1003;15.9751,13.5875,-.0907;16.0005,14.9734,.3167;17.2273,15.6318,.2957;19.6971,12.7892,.2649;18.4948,13.5145,.2237;18.4738,14.9104,.2619;19.6995,15.6125,.2017;.0053,17.0849,-.2139;-1.2285,17.763,.1023;-1.2197,19.1625,.1392;.0163,19.8503,.11;2.4755,17.0308,.2108;1.2663,17.7602,.0468;1.2639,19.1377,.0972;2.4988,19.8579,.1631;4.9295,17.0114,.1595;3.7212,17.7278,.2327;3.7189,19.1476,.1696;4.9551,19.8519,.1124;7.4227,16.9705,-.1718;6.1413,17.7191,-.2083;6.1672,19.1558,-.0221;7.3823,19.8329,-.0095;9.8525,17.0061,-.0185;8.6601,17.7242,.0024;8.634,19.1191,.0051;9.86,19.8353,.0993;12.2961,16.9774,-.1835;11.0558,17.7019,.0132;11.0732,19.1069,.0691;12.305,19.8349,.0681;14.7976,17.0337,.1271;13.5749,17.7372,-.2273;13.5421,19.1786,-.0224;14.7557,19.869,.0092;17.2296,17.0431,.2737;16.0047,17.7438,.1853;16.0061,19.1576,.0462;17.2126,19.841,.0149;19.6895,17.045,.1753;18.4588,17.7477,.2111;18.4425,19.1534,.1321;19.6705,19.8717,.1371;-.0925,16.3873,-1.5046;6.7674,17.2551,-1.4422;12.9357,17.2987,-1.4575;1.3664,14.1227,-1.4765;10.4217,15.0078,-1.3395;16.634,13.4016,-1.34;1.2974,9.9264,-1.3863;6.8371,8.8528,-1.4913;13.5675,9.8881,-1.373;4.1523,8.8903,-1.414;10.4323,8.8718,-1.4016;17.8399,6.7924,-1.3775;-1.8676,2.5073,-1.3721;5.5091,2.5155,-1.3564;14.1341,2.508,-1.3349;1.2911,1.4614,-1.3704;8.729,1.0505,-1.584;16.6147,.4617,-1.4549;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="63">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.395376730203e-2" y3="-2.577953237182e-2" z3="9.528623002046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.194980546068e0" y3="6.753748233724e-1" z3="8.898155144318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169123932237e0" y3="2.117611046286e0" z3="-1.709590368600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.374256681185e-2" y3="2.875727638465e0" z3="1.045536492672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517357174275e0" y3="-5.754693349434e-3" z3="1.229841692202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267751541230e0" y3="7.006449984803e-1" z3="-1.329384862131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277474805156e0" y3="2.172763595589e0" z3="-5.481425809686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517451802868e0" y3="2.850730244066e0" z3="2.478382544520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958413479099e0" y3="-4.250359413753e-3" z3="1.563467607017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714614460102e0" y3="7.016831695722e-1" z3="1.531063872937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693625291562e0" y3="2.127686829267e0" z3="1.870060811011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920837934390e0" y3="2.852967349195e0" z3="-5.277408383037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385307873250e0" y3="-2.876747519073e-2" z3="4.247851150581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189129313078e0" y3="6.697377459522e-1" z3="8.539767882862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218911425125e0" y3="2.110930344145e0" z3="-1.696326740081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.441285733049e0" y3="2.845488670506e0" z3="1.095388999786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881924870165e0" y3="-1.625055112716e-2" z3="1.525544749479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651379111945e0" y3="7.145316334345e-1" z3="-2.209623610675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635110544577e0" y3="2.139836133453e0" z3="1.768042091059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851458042278e0" y3="2.840226102126e0" z3="3.613982095164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229453618229e1" y3="-2.287723629992e-2" z3="2.108276755345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106314962381e1" y3="6.890094015334e-1" z3="2.562252559728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106883353330e1" y3="2.135575687228e0" z3="3.254375053746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225970053681e1" y3="2.856083726566e0" z3="2.273404751017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472170734727e1" y3="1.015159016150e-2" z3="3.873762910965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351236076955e1" y3="6.784229052844e-1" z3="1.584078130098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349431723352e1" y3="2.133713821146e0" z3="-6.256745098957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475987288277e1" y3="2.892523116628e0" z3="-5.021684431352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724682051805e1" y3="6.859004881340e-3" z3="-2.121960716054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595535355879e1" y3="7.601214075775e-1" z3="-1.907887727129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599751230851e1" y3="2.168371890340e0" z3="1.505611013957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719430206903e1" y3="2.838006106360e0" z3="2.287750016593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969017963136e1" y3="1.153511592045e-2" z3="1.189120659304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846144967745e1" y3="7.403750031933e-1" z3="9.159903498894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842358073038e1" y3="2.109754542196e0" z3="1.693441913991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964415068412e1" y3="2.858941801979e0" z3="-8.817580823525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.746005547615e-2" y3="4.248978881896e0" z3="1.956687612727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226927935340e0" y3="4.968566871018e0" z3="1.977619348605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218243230043e0" y3="6.390125996286e0" z3="2.555708844841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.995843407918e-3" y3="7.090308828341e0" z3="2.236142776611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499915760144e0" y3="4.264305223598e0" z3="3.230666428141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263256714264e0" y3="4.969790513135e0" z3="2.636292576530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239289649418e0" y3="6.370825593989e0" z3="2.486756386451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.463239059594e0" y3="7.110688581880e0" z3="2.850682136164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944602085767e0" y3="4.280062616763e0" z3="2.384263830020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724185492524e0" y3="4.978188680169e0" z3="3.464899976274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717439836799e0" y3="6.396975818318e0" z3="2.897203393059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918391586986e0" y3="7.073855767250e0" z3="1.346810480167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400527422841e0" y3="4.244826483230e0" z3="2.103238361488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163310714466e0" y3="4.957484936908e0" z3="2.339521991014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159028127192e0" y3="6.378447837049e0" z3="1.983376490120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381743366288e0" y3="7.051721397080e0" z3="9.785717471703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840027649397e0" y3="4.261025623704e0" z3="3.657926736312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618091866112e0" y3="4.961668141956e0" z3="2.953724373460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606047616272e0" y3="6.370456993225e0" z3="1.935372327915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833574721999e0" y3="7.072869082606e0" z3="1.514443972020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228124035539e1" y3="4.269015598449e0" z3="2.720876029189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106284681454e1" y3="4.978217388205e0" z3="3.336239915378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104085888304e1" y3="6.398412438182e0" z3="2.569699191510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228706986918e1" y3="7.121230804671e0" z3="2.674689760483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475148742638e1" y3="4.312726438836e0" z3="2.239161998040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352508953894e1" y3="4.992280392787e0" z3="2.794781195184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352495238468e1" y3="6.399990910996e0" z3="3.383524842138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476292156734e1" y3="7.096958595947e0" z3="3.163913680602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722048664293e1" y3="4.275271636661e0" z3="1.929165517422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597862977634e1" y3="4.992539819289e0" z3="2.127269374104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596845183052e1" y3="6.389632309424e0" z3="1.870246537479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717882466365e1" y3="7.138934222559e0" z3="-1.162649879937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967484026024e1" y3="4.284556779840e0" z3="1.674403834638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843335320248e1" y3="4.956553505624e0" z3="1.317367434547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847394151799e1" y3="6.391834925730e0" z3="-1.263555839649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968988301227e1" y3="7.117006455441e0" z3="1.705581276914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.914957402661e-2" y3="8.490254749424e0" z3="1.161207664847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229806675533e0" y3="9.223078898447e0" z3="1.756437769134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225018404150e0" y3="1.065729577981e1" z3="1.801680667634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.878299458991e-2" y3="1.138537703491e1" z3="8.796387665738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.441717451357e0" y3="8.488105705002e0" z3="2.035102153121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213692005267e0" y3="9.194081935600e0" z3="-9.148855933552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236309573523e0" y3="1.067674790480e1" z3="-1.470153836730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487772300102e0" y3="1.137205987834e1" z3="2.058245115682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899900610023e0" y3="8.495936206422e0" z3="-1.966862321331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.656889431349e0" y3="9.240189269475e0" z3="-7.064672232243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679343240096e0" y3="1.067219379101e1" z3="2.134524154606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909657722444e0" y3="1.135278440623e1" z3="2.459355880141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407461044582e0" y3="8.480800587048e0" z3="-1.578065826846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157591281477e0" y3="9.240728633404e0" z3="-2.556284531634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136727023786e0" y3="1.066144913651e1" z3="6.618503302573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.340144044309e0" y3="1.133172529724e1" z3="1.821597285436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817206261115e0" y3="8.499558436327e0" z3="-1.155035491545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597906480599e0" y3="9.236512268339e0" z3="1.170804734871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587396983571e0" y3="1.060876661102e1" z3="1.817003719186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832695729546e0" y3="1.131903764616e1" z3="2.218291935189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230535396450e1" y3="8.485353146344e0" z3="1.173664798535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109643590536e1" y3="9.234710389854e0" z3="-1.735341013936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106801306616e1" y3="1.066728368902e1" z3="9.819514168379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227755897687e1" y3="1.135397953947e1" z3="1.051849698446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479334999425e1" y3="8.512592086525e0" z3="2.202632241837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355439723440e1" y3="9.171702359880e0" z3="-8.604137394542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353758811872e1" y3="1.067928205308e1" z3="-1.632762236733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478126948084e1" y3="1.140259029708e1" z3="7.765323224339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721268962532e1" y3="8.560525528643e0" z3="1.838384446361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598332604880e1" y3="9.249953054016e0" z3="2.148056231625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598847276042e1" y3="1.068341136987e1" z3="1.322534883552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722604659013e1" y3="1.137244212505e1" z3="1.054060015941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965958563401e1" y3="8.517286471916e0" z3="2.096607887571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842466192708e1" y3="9.236855611927e0" z3="2.344645531727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843209450339e1" y3="1.067438415471e1" z3="2.450856260810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968245016929e1" y3="1.137073455754e1" z3="2.438945406569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.496162956219e-3" y3="1.275478910772e1" z3="8.952527503782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191910291862e0" y3="1.349891082678e1" z3="2.000725834799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214548636140e0" y3="1.489712635204e1" z3="1.152540066493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.109626774809e-3" y3="1.561957322652e1" z3="-2.656244017449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502970087041e0" y3="1.276269838553e1" z3="2.201994546097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266589922920e0" y3="1.345616648280e1" z3="-1.219317977514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284030933002e0" y3="1.488780623167e1" z3="-2.165566150420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494034613651e0" y3="1.562915964048e1" z3="1.689290972583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917213421297e0" y3="1.276847752646e1" z3="3.397053518455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697057696750e0" y3="1.348222623458e1" z3="3.158364739058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694893814049e0" y3="1.491514903318e1" z3="3.001334405543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927772138359e0" y3="1.562060179098e1" z3="2.772248146542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362205403094e0" y3="1.275127392483e1" z3="3.130775438971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145109317011e0" y3="1.347571653461e1" z3="3.266637624081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153347518555e0" y3="1.488925907273e1" z3="2.846342001690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381579266053e0" y3="1.556304796910e1" z3="2.074368267191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830953555128e0" y3="1.272329835659e1" z3="2.837017597146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587764251392e0" y3="1.344348268209e1" z3="3.237999983652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.566594157832e0" y3="1.484181406537e1" z3="2.501490582230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.799091564844e0" y3="1.553939413707e1" z3="-1.405996419981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229751364417e1" y3="1.274601105857e1" z3="2.520718652090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106433143564e1" y3="1.339327132766e1" z3="3.082162565255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109002114387e1" y3="1.481211752306e1" z3="-2.438409735363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232437412433e1" y3="1.556415973290e1" z3="1.360375128302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475010766234e1" y3="1.280981553884e1" z3="1.012099715364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353908414642e1" y3="1.348059643780e1" z3="2.144045682571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352506409187e1" y3="1.491599373708e1" z3="2.339691867475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477339701316e1" y3="1.564695888320e1" z3="2.561312202017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726179893320e1" y3="1.282859103236e1" z3="-1.002632221866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597514507682e1" y3="1.358754874865e1" z3="-9.073175141269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600048826944e1" y3="1.497342562355e1" z3="3.166974280926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722727850330e1" y3="1.563179114049e1" z3="2.957148799402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969711219137e1" y3="1.278919734185e1" z3="2.649245697227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.849475915765e1" y3="1.351450636308e1" z3="2.236899286395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847380975677e1" y3="1.491036988761e1" z3="2.618695631751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969946127676e1" y3="1.561252434015e1" z3="2.016873297959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.264418602521e-3" y3="1.708494790023e1" z3="-2.139314309932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228510692732e0" y3="1.776296135536e1" z3="1.023426012315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219685714995e0" y3="1.916254915438e1" z3="1.392421387853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.633755127333e-2" y3="1.985028717690e1" z3="1.099798535281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475534577328e0" y3="1.703077495891e1" z3="2.107816592422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266279826764e0" y3="1.776023524209e1" z3="4.684438966519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263877002125e0" y3="1.913770862368e1" z3="9.715173371979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498756667920e0" y3="1.985791229256e1" z3="1.631332391530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929531949126e0" y3="1.701144372443e1" z3="1.595349722210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721185187450e0" y3="1.772777070869e1" z3="2.326878949135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718889915404e0" y3="1.914760959621e1" z3="1.696034331551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955148336086e0" y3="1.985186950702e1" z3="1.123615244393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422714157146e0" y3="1.697046930624e1" z3="-1.718355759489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.141297273618e0" y3="1.771911690527e1" z3="-2.083003910733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167230075517e0" y3="1.915578948269e1" z3="-2.213207424757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382286650036e0" y3="1.983289044388e1" z3="-9.513664025800e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852512542862e0" y3="1.700609510189e1" z3="-1.853848782956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660071018612e0" y3="1.772423818347e1" z3="2.385255044185e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634003616383e0" y3="1.911907845851e1" z3="5.079186755165e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860003019429e0" y3="1.983525373294e1" z3="9.927096472198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229608303821e1" y3="1.697743586133e1" z3="-1.835245212573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105576140725e1" y3="1.770194807069e1" z3="1.321007601613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107320311567e1" y3="1.910686964418e1" z3="6.914918494512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230504778005e1" y3="1.983488436721e1" z3="6.808220275010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479756701650e1" y3="1.703372040841e1" z3="1.271104634472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357492732897e1" y3="1.773718954517e1" z3="-2.272987404683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354207827171e1" y3="1.917858945581e1" z3="-2.239264555190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475574507187e1" y3="1.986901617696e1" z3="9.151397493198e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722956657928e1" y3="1.704307476812e1" z3="2.737457783765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600472582287e1" y3="1.774375806876e1" z3="1.853364915036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600609081631e1" y3="1.915758103485e1" z3="4.616617982483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721261910946e1" y3="1.984099094571e1" z3="1.489952453007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968945261757e1" y3="1.704499365565e1" z3="1.752548454472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845876613621e1" y3="1.774767860313e1" z3="2.111446839810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844249944609e1" y3="1.915341675742e1" z3="1.321203481690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967049298610e1" y3="1.987165486908e1" z3="1.371306188630e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.250862988377e-2" y3="1.638731390758e1" z3="-1.504603718461e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.767362557887e0" y3="1.725507599363e1" z3="-1.442209175895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293566501496e1" y3="1.729870334660e1" z3="-1.457453913135e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.366377717400e0" y3="1.412267172858e1" z3="-1.476489042176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042168230037e1" y3="1.500778363691e1" z3="-1.339547466969e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663399091270e1" y3="1.340164764577e1" z3="-1.339979215371e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297375588084e0" y3="9.926440298016e0" z3="-1.386293731735e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.837059582482e0" y3="8.852757884956e0" z3="-1.491332765236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356753561675e1" y3="9.888087140822e0" z3="-1.373047005243e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.152311276864e0" y3="8.890290115732e0" z3="-1.413999802508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043225794056e1" y3="8.871826609829e0" z3="-1.401558553670e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783990539050e1" y3="6.792410512353e0" z3="-1.377476135976e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867606464584e0" y3="2.507308043877e0" z3="-1.372144735468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.509076269514e0" y3="2.515484860174e0" z3="-1.356435793978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.413414346168e1" y3="2.508031596209e0" z3="-1.334896478078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291146847907e0" y3="1.461411235933e0" z3="-1.370425396364e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.728969924276e0" y3="1.050487972833e0" z3="-1.584045769027e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661472687556e1" y3="4.617119924987e-1" z3="-1.454857794243e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.014,-.0258,.0953;-1.195,.6754,.089;-1.1691,2.1176,-.171;.0337,2.8757,.1046;2.5174,-.0058,.123;1.2678,.7006,-.1329;1.2775,2.1728,-.0548;2.5175,2.8507,.2478;4.9584,-.0043,.1563;3.7146,.7017,.1531;3.6936,2.1277,.187;4.9208,2.853,-.0528;7.3853,-.0288,.0425;6.1891,.6697,.0854;6.2189,2.1109,-.1696;7.4413,2.8455,.1095;9.8819,-.0163,.1526;8.6514,.7145,-.221;8.6351,2.1398,.1768;9.8515,2.8402,.3614;12.2945,-.0229,.2108;11.0631,.689,.2562;11.0688,2.1356,.3254;12.2597,2.8561,.2273;14.7217,.0102,.0387;13.5124,.6784,.1584;13.4943,2.1337,-.0626;14.7599,2.8925,-.0502;17.2468,.0069,-.2122;15.9554,.7601,-.1908;15.9975,2.1684,.1506;17.1943,2.838,.2288;19.6902,.0115,.1189;18.4614,.7404,.0916;18.4236,2.1098,.1693;19.6442,2.8589,-.0882;.0175,4.249,.1957;-1.2269,4.9686,.1978;-1.2182,6.3901,.2556;.002,7.0903,.2236;2.4999,4.2643,.3231;1.2633,4.9698,.2636;1.2393,6.3708,.2487;2.4632,7.1107,.2851;4.9446,4.2801,.2384;3.7242,4.9782,.3465;3.7174,6.397,.2897;4.9184,7.0739,.1347;7.4005,4.2448,.2103;6.1633,4.9575,.234;6.159,6.3784,.1983;7.3817,7.0517,.0979;9.84,4.261,.3658;8.6181,4.9617,.2954;8.606,6.3705,.1935;9.8336,7.0729,.1514;12.2812,4.269,.2721;11.0628,4.9782,.3336;11.0409,6.3984,.257;12.2871,7.1212,.2675;14.7515,4.3127,.2239;13.5251,4.9923,.2795;13.525,6.4,.3384;14.7629,7.097,.3164;17.2205,4.2753,.1929;15.9786,4.9925,.2127;15.9685,6.3896,.187;17.1788,7.1389,-.1163;19.6748,4.2846,.1674;18.4334,4.9566,.1317;18.4739,6.3918,-.1264;19.6899,7.117,.1706;-.0391,8.4903,.1161;-1.2298,9.2231,.1756;-1.225,10.6573,.1802;-.0188,11.3854,.088;2.4417,8.4881,.2035;1.2137,9.1941,-.0915;1.2363,10.6767,-.147;2.4878,11.3721,.2058;4.8999,8.4959,-.1967;3.6569,9.2402,-.0706;3.6793,10.6722,.2135;4.9097,11.3528,.2459;7.4075,8.4808,-.1578;6.1576,9.2407,-.2556;6.1367,10.6614,.0662;7.3401,11.3317,.1822;9.8172,8.4996,-.1155;8.5979,9.2365,.1171;8.5874,10.6088,.1817;9.8327,11.319,.2218;12.3054,8.4854,.1174;11.0964,9.2347,-.1735;11.068,10.6673,.0982;12.2776,11.354,.1052;14.7933,8.5126,.2203;13.5544,9.1717,-.086;13.5376,10.6793,-.1633;14.7813,11.4026,.0777;17.2127,8.5605,.1838;15.9833,9.25,.2148;15.9885,10.6834,.1323;17.226,11.3724,.1054;19.6596,8.5173,.2097;18.4247,9.2369,.2345;18.4321,10.6744,.2451;19.6825,11.3707,.2439;.0035,12.7548,.0895;-1.1919,13.4989,.2001;-1.2145,14.8971,.1153;-.0041,15.6196,-.2656;2.503,12.7627,.2202;1.2666,13.4562,-.1219;1.284,14.8878,-.2166;2.494,15.6292,.1689;4.9172,12.7685,.3397;3.6971,13.4822,.3158;3.6949,14.9151,.3001;4.9278,15.6206,.2772;7.3622,12.7513,.3131;6.1451,13.4757,.3267;6.1533,14.8893,.2846;7.3816,15.563,.2074;9.831,12.7233,.2837;8.5878,13.4435,.3238;8.5666,14.8418,.2501;9.7991,15.5394,-.1406;12.2975,12.746,.2521;11.0643,13.3933,.3082;11.09,14.8121,-.0244;12.3244,15.5642,.136;14.7501,12.8098,.1012;13.5391,13.4806,.2144;13.5251,14.916,.234;14.7734,15.647,.2561;17.2618,12.8286,-.1003;15.9751,13.5875,-.0907;16.0005,14.9734,.3167;17.2273,15.6318,.2957;19.6971,12.7892,.2649;18.4948,13.5145,.2237;18.4738,14.9104,.2619;19.6995,15.6125,.2017;.0053,17.0849,-.2139;-1.2285,17.763,.1023;-1.2197,19.1625,.1392;.0163,19.8503,.11;2.4755,17.0308,.2108;1.2663,17.7602,.0468;1.2639,19.1377,.0972;2.4988,19.8579,.1631;4.9295,17.0114,.1595;3.7212,17.7278,.2327;3.7189,19.1476,.1696;4.9551,19.8519,.1124;7.4227,16.9705,-.1718;6.1413,17.7191,-.2083;6.1672,19.1558,-.0221;7.3823,19.8329,-.0095;9.8525,17.0061,-.0185;8.6601,17.7242,.0024;8.634,19.1191,.0051;9.86,19.8353,.0993;12.2961,16.9774,-.1835;11.0558,17.7019,.0132;11.0732,19.1069,.0691;12.305,19.8349,.0681;14.7976,17.0337,.1271;13.5749,17.7372,-.2273;13.5421,19.1786,-.0224;14.7557,19.869,.0092;17.2296,17.0431,.2737;16.0047,17.7438,.1853;16.0061,19.1576,.0462;17.2126,19.841,.0149;19.6895,17.045,.1753;18.4588,17.7477,.2111;18.4425,19.1534,.1321;19.6705,19.8717,.1371;-.0925,16.3873,-1.5046;6.7674,17.2551,-1.4422;12.9357,17.2987,-1.4575;1.3664,14.1227,-1.4765;10.4217,15.0078,-1.3395;16.634,13.4016,-1.34;1.2974,9.9264,-1.3863;6.8371,8.8528,-1.4913;13.5675,9.8881,-1.373;4.1523,8.8903,-1.414;10.4323,8.8718,-1.4016;17.8399,6.7924,-1.3775;-1.8676,2.5073,-1.3721;5.5091,2.5155,-1.3564;14.1341,2.508,-1.3349;1.2911,1.4614,-1.3704;8.729,1.0505,-1.584;16.6147,.4617,-1.4549;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35901.5446237</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.8935219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5489033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39191.1895057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35505.5840200</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4907141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.3241968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.4065143</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9725311</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.6983441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.5026264</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1335412</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.5523530</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.8714763</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1365528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.0988089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.6580612</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0154060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.5011141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.2120105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0787279</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.0500717</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.0669982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1870211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.8448635</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.9977472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1617947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7269790</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9221212</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1940293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1389065</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3086718</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1949543</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9973558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1091097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1865509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8516440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8968563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1812649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8441429</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8769630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1845510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8107331</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8376070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1826818</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8182981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8389788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1831150</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8564317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8654666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1830775</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8639503</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8716980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1832221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8649547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8720140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1832193</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8610912</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8674745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1831572</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.858362</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.287061371875e-2 -9.528369867141e-2 -7.277485661699e-2 3.172125053635e-1 3.623949893882e-1 -1.683170466015e-1 -1.126428211531e-1 -2.200923631324e-1 7.886883010132e-2 -1.120011091312e-1 2.427503863361e-1 -2.322904035978e-2 -1.721012188857e-1 -2.158373625277e-1 4.679680872787e-2 -4.705138034363e-2 -7.020361383771e-1 -1.283050256109e-1 4.125492063319e-2 1.390239040180e-1 -2.287831609642e-1 -5.697296278926e-2 2.316227264755e-1 4.314466695519e-2 -1.326892274880e-1 3.279234811071e-2 -1.575767816341e-1 2.647225067750e-1 2.294783529066e-1 -1.772601896107e-2 1.377267596071e-1 -3.699639826005e-1 -1.113873305871e-1 7.279544333923e-2 3.784187399104e-1 -4.410737536334e-3 2.041551840110e-2 4.467506088402e-2 2.384818280867e-2 1.564476396957e-1 -5.370971161003e-2 -2.113223671090e-1 -1.839075903007e-1 -5.424546054874e-2 3.208372521279e-2 -4.324813671061e-1 2.509804576964e-1 5.359835335311e-2 -1.951389502365e-1 -1.944230834246e-1 
-9.730844455161e-2 -3.081013042332e-1 -2.708728340167e-1 -4.072295242345e-1 1.494487024228e-1 -3.365355405259e-2 -1.899088448058e-2 5.676975154735e-4 3.349295706535e-1 -9.209635414504e-2 -9.351267667186e-3 -8.241875267671e-2 3.221494948171e-2 3.154089588227e-1 7.526514319322e-2 6.053160459270e-2 -3.056697294161e-2 -1.906495164938e-1 -8.025658040633e-2 2.132241559082e-1 3.263955857339e-1 4.750961648769e-2 9.563755208207e-3 -1.285496720827e-1 -4.280643418092e-2 1.960592117024e-1 2.135166302795e-1 -1.147840870808e-1 -2.696956254591e-1 -3.279406300701e-1 -1.366771840406e-1 2.633953321421e-1 -2.070254621742e-1 9.241125796754e-2 -2.330915582412e-1 5.295538672770e-2 -1.419703266929e-1 -1.147354040598e-1 -5.912717346019e-2 -1.981603360542e-1 -4.660978267647e-2 8.175759639572e-2 -8.585713795557e-2 1.012176412163e-1 2.474981777089e-2 -8.335419129228e-3 -2.593303033153e-1 2.061403653780e-1 1.073107838437e-2 3.160925712625e-1 -1.815838688119e-1 -4.109939965505e-2 3.236799269138e-2 2.672935569329e-1 -1.064429685977e-1 
-1.170522396197e-1 -2.071571543740e-1 5.187654544963e-2 3.098944495163e-2 -7.317852753427e-2 5.990172133289e-2 6.561920521125e-2 -1.890658743111e-1 1.149489927261e-1 -4.177504758549e-1 2.354658138569e-1 -1.075868226352e-1 2.771742601379e-2 1.478535784853e-1 1.231709466703e-1 -3.813358621163e-2 1.702765840639e-1 -5.591567152956e-2 -8.610657169942e-2 2.077877035019e-1 1.156848827491e-1 7.650277437782e-2 5.194587169527e-2 2.654201851670e-1 1.607665760712e-1 -1.488482880561e-3 -8.512780022005e-2 -2.237013215619e-1 -4.277144977341e-2 -1.134848927160e-2 5.021345909011e-2 -1.833443822571e-1 3.688186199042e-2 5.187590513405e-3 7.002835920479e-2 1.128271515337e-1 3.516028257997e-1 -2.834771781549e-2 -4.746835324873e-2 9.412676357400e-2 -6.575780417759e-2 7.441401972378e-2 6.930282741794e-3 -5.591721033714e-2 1.282559662446e-3 -1.097239474155e-1 1.423160147740e-1 -1.378185959227e-1 3.439497573213e-2 8.190476928657e-2 7.906287487377e-2 2.664726337352e-1 -2.960994027505e-1 -5.961411950579e-2 -1.672894165097e-1 
-1.587169617063e-1 4.471831740066e-2 -7.288617029379e-2 -6.184701555420e-2 2.135642845396e-1 9.661843746750e-2 -1.878214686002e-1 -9.467734352989e-3 -1.191777623071e-1 -2.416126021252e-1 1.251082118685e-1 -5.250773510875e-2 -1.777925291427e-1 1.205915881850e-1 1.882398566785e-1 -4.149924940108e-2 1.418093507039e-1 6.722898078686e-2 -2.549340499690e-1 1.306840365413e-1 -2.972643527775e-1 8.823999633820e-2 -2.048091999617e-2 1.567734534357e-1 1.887458432773e-2 -2.492032781820e-2 1.743074439600e-4 4.052978907850e-2 1.194018918420e-2 1.597216801080e-2 4.568226289147e-2 5.263457632058e-2 6.017613708719e-2 5.447530373621e-2 -7.096065710703e-2 2.027585518390e-1 -3.391192358592e-2 -8.331406177068e-2 -1.387389839955e-2 2.815758737494e-1 1.502616543256e-1 -1.096495735418e-1 -4.842325068474e-2 -2.194182612272e-2 -2.182301347630e-1 7.895080427746e-2 -9.650466602567e-2 -1.120380126673e-2 -3.486888908197e-2 1.703667649245e-1 -1.544260535409e-1 -2.384369848929e-1 -7.257595775158e-2 2.373085479365e-1 -1.688022563990e-1 
4.635516787448e-2 3.472764717751e-1 7.351543307783e-2 2.198150914470e-1 6.673012830668e-2 -9.560150764317e-3 1.051679479024e-2 -1.635903851669e-1 -4.079554753278e-2 -1.324982034124e-2 2.019907450980e-1 -4.465147047094e-1 -6.897723762876e-2 6.069247555940e-2 -1.717862461624e-1 -1.572806911371e-1 -2.337295247201e-2 -7.381479025737e-2 -9.611567188824e-2 1.919183063858e-1 -6.900472024327e-2 1.534656862402e-1 -2.129908075432e-1 -3.209183385688e-2 -2.068545147383e-1 2.638145540599e-2 -3.679811758957e-1 -5.367360485291e-1 -5.686443258652e-1 2.801893279365e-1 -1.099942214289e-1 3.354438783305e-1 -1.986073023531e-1 -1.276519053080e-1 5.297420968719e-2 9.886701086437e-2 2.743287735376e-2 -2.982548007805e-1 1.071751087960e-1 -2.104469432480e-1 -1.764516575876e-1 1.687579257355e-2 -3.610872672531e-1 -6.031893213212e-2 -3.102928684048e-2 2.385867519115e-1 4.200070206905e-1 2.625829196455e-1 2.176053381570e-1 -1.533615987824e-2 -1.046862547765e-1 -1.475060941337e-1 1.820869640588e-1 1.471869370172e-1 -7.944290351557e-2 
1.659475278646e-2 -1.686356016728e-1 -9.419172307787e-2 6.257663335315e-3 2.528503392753e-1 5.332877553511e-2 6.343011605726e-2 9.824089382185e-3 -9.351103517835e-2 2.683675975670e-1 1.725242544597e-1 -8.300876311103e-2 2.264042807830e-1 -2.184164994675e-1 -3.494279597229e-2 2.254611936932e-2 1.053657628632e-1 2.737022446864e-1 -3.618511042172e-2 -1.009639497494e-2 -1.324716565303e-2 1.121815550244e-1 -3.146103806095e-2 -1.930698834695e-1 1.220403791055e-1 3.081867857205e-1 -1.318301779180e-1 1.595132354809e-1 -9.426440604083e-2 -1.992102945790e-1 -6.044486950374e-2 6.282306799236e-2 1.777769634812e-2 -2.363683382421e-3 2.908239477955e-2 -9.919371588403e-2 3.265219065350e-2 1.641980207025e-1 -2.229319866649e-1 5.913371231972e-2 6.652830516336e-2 -6.790168029331e-2 3.104755315224e-2 8.265144644638e-2 -6.832469970677e-2 -2.477077814807e-2 4.145199612750e-1 -1.734026396684e-2 -1.448708506962e-1 -1.664185752348e-1 -1.020742418718e-1 -2.180396050295e-1 -1.999473720389e-1 -3.567844857067e-3 8.078700875133e-2 
5.655896424378e-1 6.973117829822e-2 -1.155555426555e-1 -1.732370126213e-1 1.547349388708e-1 2.012938697226e-1 3.616458009407e-1 -2.362527854938e-1 -7.444278496098e-2 -4.647330441210e-1 -1.447910741962e-1 -3.136588044966e-1 2.885366335771e-1 7.566333607738e-2 -1.262281693456e-2 -1.031769139825e0 -5.376600235377e-1 -1.020871390570e-3 1.501492839564e0 -6.396087717900e-1 -1.145321685693e-1 -4.267069372226e-1 -1.863223077328e-1 -7.734787797529e-2 1.789562118959e-2 3.581083583925e-2 1.284091497143e-1 -6.723142622338e-2 6.972422630027e-2 -5.924408048552e-2 2.326547362389e-1 -8.605142838347e-2 -1.492892479066e-1 -3.231789050709e-1 -5.523726959153e-2 -1.245749995229e-1 -5.526301748589e-2 8.870876192534e-2 1.752789824398e-1 -5.767011750642e-2 1.845488897126e-1 5.535276029087e-2 -4.941495140109e-3 1.405418481035e-1 -1.571771474505e-1 -2.221650991089e-1 -4.233720516663e-2 2.833174300329e-1 8.988014339418e-2 2.721287908717e-1 2.200062735610e-2 2.883963064199e-2 -2.595452166460e-2 5.556855634475e-1 2.219862015755e-1 
-3.061007012888e-1 3.073038927579e-1 1.383884853895e-1 1.367622930562e-1 3.170634690230e-1 -2.092426661271e-2 3.804720979427e-1 -2.290997494959e-1 7.220253321170e-1 -2.390245842979e-1 -2.446896535160e-1 -3.893513696067e-2 2.113657297423e-2 -1.304384397344e-1 9.969461146974e-3 -2.428968343031e-1 -3.065183591479e-1 -1.905973066231e-1 2.034836319707e-1 -2.925606297081e-1 8.102777844358e-2 1.076634229082e-1 2.029976970675e-1 -4.487496160573e-1 -1.194354565810e-1 -2.735369103163e-2 1.534589579894e-1 2.536157741108e-1 -2.126047444593e-1 -4.385700738758e-1 -3.154942876853e-1 -3.787523587150e-2 -5.476687772242e-1 7.238227417594e-1 -2.147418891569e-1 -1.115383782336e-1 -2.570953239428e-1 2.057223477542e-1 1.785358311606e-1 1.416885766311e-1 -2.720455274693e-1 1.206390589206e-1 8.716159229324e-2 -1.466433666382e-1 1.336885995838e-1 -5.650040367309e-3 -1.318895840719e-1 6.170617552534e-2 5.831366924940e-2 -1.304191104479e-1 -3.379181955896e-3 4.821397419442e-2 2.497901780082e-1 -1.054484678345e-1 6.316571140646e-2 
-4.006971820104e-1 -2.943713535003e-2 8.887834904898e-2 -8.610290593690e-2 1.293857235385e-1 1.351758475747e-1 3.266679344893e-1 3.356780701171e-1 6.387667993174e-2 1.654825310188e-1 6.835076025379e-3 -3.152239391471e-1 3.514078940067e-1 -3.798486680068e-2 1.027676222107e-1 -3.699845790689e-2 3.473456657728e-1 1.677179410237e-1 2.149635416759e-1 -2.936919232966e-1 1.366989840771e-1 -5.994349189964e-1 3.357382483786e-2 5.444756379139e-2 -2.349022351181e-1 -1.435732298518e-2 -5.223578963202e-2 -2.328199585475e-2 7.402911538564e-2 7.142768418838e-2 -1.863971029641e-1 8.662175291956e-2 1.456197448606e-1 1.115499537141e-1 1.041140766244e-1 -2.201283663303e-1 -6.270260947808e-2 3.127153589885e-2 -1.082698930139e-2 -1.255461704625e-1 1.408617791310e-1 1.961297102871e-1 2.760652146386e-1 1.760295721104e-1 2.596566807201e-1 5.809049412618e-2 5.027666433285e-2 4.052402294184e-1 -4.017036646810e-1 -6.655877974610e-3 -1.240832586870e-1 2.089776047194e-1 2.985887176532e-1 1.139242352436e-1 -7.326454735284e-2 
-2.286664454270e-1 -8.391792930396e-2 -1.904496320210e-1 -1.102779027792e-2 -2.997434494845e-1 -1.098825819470e-1 1.029434886578e-1 -1.062618973579e-1 6.163974563237e-2 2.832250744608e-1 7.562586630202e-2 8.828341134399e-2 1.787031106686e-1 2.986913404651e-1 -1.520804749583e-1 8.103541089917e-2 9.481505250470e-2 -7.335596729299e-3 1.203192963870e-1 1.907345041863e-3 -3.583024245610e-2 -1.085883185828e-1 8.209169773606e-2 -8.511806746241e-2 1.873235553838e-1 1.178601409038e-1 1.999696916110e-1 2.381760093981e-2 8.468407691793e-3 9.443878599128e-2 -4.333020009021e-2 6.157145864104e-3 -7.521979162943e-2 2.313680758345e-1 -9.380576939649e-2 6.874176798341e-2 -1.532656723431e-1 3.438127844952e-2 1.138050491421e-1 8.539988207984e-2 4.032685135741e-2 -1.359207076663e-1 -2.102428965311e-2 1.849187788335e-1 1.698680661948e-1 1.142322913182e-1 7.954706595797e-2 -8.619857605826e-2 -2.119464896589e-1 5.743807844310e-2 1.370424623229e-1 -1.801932010711e-1 1.525831335744e-1 -2.125539387618e-1 -1.482794816519e-1 
-7.053788741867e-2 2.314502283044e-1 -8.816360432292e-2 -2.386871841819e-1 3.221961891886e-1 -2.861836497575e-1 9.517093907477e-1 1.811033159411e-1 3.748938952885e-1 -1.643121953628e-2 4.448550672747e-1 -1.176424465020e0 -1.899181514357e-1 -5.806122793131e-3 -4.004082164302e-2 3.869542958624e-2 1.437463360530e-1 1.931643791230e-1 3.567502623984e-1 -1.102001890993e-1 -2.404784866697e-2 -6.384752633783e-2 -4.144553635652e-2 -3.624587221803e-1 2.643183926042e-1 -6.504735532589e-3 -2.941747398692e-1 -3.175225867108e-1 -1.769897837740e-1 -1.073642564467e-1 2.000055025556e-1 2.640160690352e-2 1.156180792143e-1 -2.269441754446e-1 -9.245012726938e-3 3.432289698924e-2 -4.971481279374e-2 -1.963947904786e-1 1.561336102277e-1 1.388669496752e-1 -4.763333851665e-3 1.765333568069e-1 1.084437454064e-1 -1.060277788327e-1 3.246358705862e-1 3.926661491503e-1 2.007931446537e-3 -2.923443048673e-1 1.196445776306e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">4.382789600571e-2 -1.344419155296e-1 -1.828365629962e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.501492839564e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.124449118481e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.501492839564e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018589424276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937046299603e-1 5.099280706342e-1 4.623968762913e-1 7.658292450726e-1 4.568954516680e-1 5.057257986042e-1 1.747763640831e-1 4.864493017792e-1 4.958410734611e-2 3.403347952278e-2 4.042827861926e-3 2.949108897402e-2 4.573218247812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018346368993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934410919013e-1 5.098113761076e-1 4.690878767953e-1 7.595003123132e-1 4.526851548723e-1 4.742678022551e-1 1.817562313339e-1 5.156255863213e-1 4.553510655473e-2 2.621136832134e-2 4.666622279084e-3 3.598833249270e-2 4.976950744564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988778126919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900219871317e-1 5.861701940616e-1 3.860504027443e-1 5.896415794855e-1 3.848905737026e-1 5.470609269969e-1 2.980875802312e-1 5.171894150512e-1 5.124150262342e-2 6.237746226025e-2 5.995659587506e-2 6.042031061111e-2 5.566959614404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036495768270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062510698841e-1 5.036197139763e-1 4.571562948496e-1 7.730912162955e-1 4.809844268527e-1 5.103889728625e-1 1.782387074957e-1 4.659137866619e-1 4.972012979749e-2 3.191689453449e-2 7.886473440148e-3 2.548095451864e-2 4.584712710088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008444264638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912716364423e-1 5.125459969593e-1 4.522992388264e-1 7.522146496343e-1 4.542918368586e-1 5.108702915404e-1 1.809480642857e-1 4.921940603584e-1 4.809928801072e-2 3.346655619417e-2 4.624029643181e-3 2.836508716275e-2 4.725352872131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989522803901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860088423233e-1 5.917139731806e-1 3.828845330499e-1 5.885129034517e-1 3.908805184679e-1 5.169548112700e-1 2.893865518216e-1 5.568046775453e-1 5.718397147518e-2 5.827402872135e-2 6.022353839310e-2 6.187930947396e-2 4.881514472670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968090460985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832135890515e-1 5.940597438851e-1 3.906268395354e-1 5.682422968078e-1 3.784546689148e-1 5.222691320822e-1 2.847748332984e-1 5.688950937319e-1 5.296732200242e-2 5.031074743837e-2 6.313958640262e-2 6.224526881456e-2 4.889133901939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020427769862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847287411192e-1 5.129868376389e-1 4.553693009857e-1 7.687524061865e-1 4.575094281205e-1 5.026625093429e-1 1.861089032302e-1 4.890044846997e-1 4.782682391774e-2 3.231808937262e-2 5.383361120677e-3 2.988402172147e-2 4.789286240562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991245599169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770038713716e-1 5.191293770604e-1 4.539180105589e-1 7.571636022705e-1 4.306801159291e-1 5.010224602515e-1 1.761700745333e-1 5.121840225622e-1 4.799790264790e-2 3.254041318839e-2 2.344506653103e-3 3.452158132022e-2 4.656966082226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995600168139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746576205119e-1 5.210994041416e-1 4.422821662067e-1 7.477748245073e-1 4.481630744919e-1 5.035431819552e-1 1.824091422876e-1 5.084270238708e-1 4.644333449376e-2 3.326523636436e-2 3.012854963938e-3 3.552610773918e-2 4.899619660486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999888235195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880414220504e-1 5.170733841616e-1 4.364967685721e-1 7.314613736699e-1 4.722330874704e-1 5.145155547045e-1 1.841006390251e-1 4.893560941511e-1 4.653049764672e-2 3.516680974260e-2 6.061464189307e-3 2.944095433471e-2 4.941018547705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978409887442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949018394040e-1 5.846941907912e-1 3.926567734927e-1 5.802368521259e-1 3.908832861091e-1 5.467737736519e-1 2.869323610234e-1 5.259280984334e-1 4.895482400880e-2 5.871047907969e-2 6.415330418319e-2 5.118551880481e-2 5.239858633403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010429746333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093924066647e-1 5.144835864956e-1 4.572335790765e-1 7.387711317677e-1 4.755669759703e-1 5.028639631901e-1 1.632856927272e-1 4.886006072419e-1 4.634030155784e-2 3.266878406159e-2 5.972181584081e-3 2.759004349183e-2 4.766049250373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021845327826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925745493135e-1 5.093998103393e-1 4.640103513797e-1 7.602381700254e-1 4.554242634165e-1 4.775717794724e-1 1.860247292415e-1 5.142714587229e-1 4.523317333583e-2 2.551491790896e-2 4.799751396070e-3 3.567855205865e-2 5.110382121491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982276443596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883809497037e-1 5.895488685680e-1 3.873276612653e-1 5.856357353642e-1 3.767288464594e-1 5.482451525967e-1 2.980792884444e-1 5.195615484335e-1 5.192494580927e-2 6.248293655614e-2 5.778480750047e-2 6.074917736694e-2 5.582652552802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026319655277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013627886203e-1 5.029985592985e-1 4.360329097610e-1 7.523128913109e-1 4.701075586210e-1 5.132602344094e-1 1.973752832054e-1 4.871226341734e-1 4.836653558919e-2 3.477383772168e-2 6.670743723335e-3 2.686882092260e-2 4.906685792093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005477106910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983944487815e-1 5.195766190081e-1 4.515389509998e-1 7.299636700353e-1 4.843705138555e-1 5.045410343049e-1 1.717529170392e-1 4.846580988357e-1 4.492501401542e-2 3.268949151524e-2 8.157529104052e-3 2.674249953624e-2 4.816631987929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989220504433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.400293798796e-1 6.164489345262e-1 3.756905117460e-1 5.584046638680e-1 3.620075341982e-1 5.196520377305e-1 3.378132025144e-1 5.417429122755e-1 5.088730210101e-2 7.831050497300e-2 8.142824118896e-2 8.260887227355e-2 4.419640715766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967418308986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797956494419e-1 5.463762518253e-1 4.836221672619e-1 6.422213385195e-1 4.387718450994e-1 4.878645563830e-1 1.916387973884e-1 5.233354308357e-1 4.791205056930e-2 2.451753877658e-2 1.771288834646e-2 3.881323007324e-2 4.483656446537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001859682470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788767565508e-1 5.163949125355e-1 4.449045342516e-1 7.595831826423e-1 4.457779323709e-1 5.051802560377e-1 1.848172641282e-1 5.024657963484e-1 4.837277045825e-2 3.247535114112e-2 3.858143249409e-3 3.118194192626e-2 4.797084082932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991806753509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776092790266e-1 5.196281841037e-1 4.476924786594e-1 7.519610310928e-1 4.404570225843e-1 5.061976657496e-1 1.748213230530e-1 5.082364890093e-1 4.790065625523e-2 3.188060195269e-2 2.103414197923e-3 3.638592820950e-2 4.693267961528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003859834778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798647441857e-1 5.156311647342e-1 4.416930367126e-1 7.592481036270e-1 4.510813952473e-1 4.971872375123e-1 1.858772502030e-1 5.081809220673e-1 4.523765589619e-2 3.159028913897e-2 2.821477349171e-3 3.498676353110e-2 5.045979457342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986949991977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762151143540e-1 5.225774225861e-1 4.428975215408e-1 7.327247454680e-1 4.478537212716e-1 5.060146930004e-1 1.808727369047e-1 5.108138977022e-1 4.572396974266e-2 3.487767436074e-2 2.499423412515e-3 3.521195532011e-2 4.866711631287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013125452949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955068889117e-1 5.080906826021e-1 4.412568681645e-1 7.638365442449e-1 4.674222763667e-1 5.093214814145e-1 1.805392826414e-1 4.866855137283e-1 4.692586250033e-2 3.227080633124e-2 5.441340944155e-3 2.760109386799e-2 4.822681123120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015015926916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996679481427e-1 5.068576003688e-1 4.487394145496e-1 7.536251890800e-1 4.639948482163e-1 5.037184262216e-1 1.832906595945e-1 4.917366404983e-1 4.776523248869e-2 3.457470091407e-2 5.393495030663e-3 2.804460332190e-2 4.760716848863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025126754130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958423883459e-1 5.076213553840e-1 4.723074019879e-1 7.779318574088e-1 4.547867887391e-1 4.686518924853e-1 1.760121997180e-1 5.107629942137e-1 4.566593962566e-2 2.578563094853e-2 4.421902298370e-3 3.565539655889e-2 4.968100641559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979465978967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944791945384e-1 5.873507146042e-1 3.909434976627e-1 5.802573504375e-1 4.021920740985e-1 5.442104395500e-1 2.842560837772e-1 5.173615882978e-1 4.943994086145e-2 5.896224480933e-2 6.070439155037e-2 5.626226508568e-2 5.304619369343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979189095932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826195433700e-1 5.937075543381e-1 3.824921373289e-1 5.755091426414e-1 3.883418521603e-1 5.544104788671e-1 2.869387073574e-1 5.312098485599e-1 5.056500595283e-2 6.086899128337e-2 6.192393992781e-2 5.759986009231e-2 5.300203405206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973839701654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878205796808e-1 5.865660192679e-1 3.770590795219e-1 5.868600288336e-1 3.950229249088e-1 5.507929161157e-1 2.909381372589e-1 5.204579449893e-1 4.973670056578e-2 6.117380308092e-2 6.007015724330e-2 5.316131329278e-2 5.418009689456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981416558842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907292604750e-1 5.874399127975e-1 3.911959001054e-1 5.720012954904e-1 3.848906862711e-1 5.452366299095e-1 3.003822383021e-1 5.233174125727e-1 5.184201631940e-2 6.022762171062e-2 6.459461370569e-2 5.768233532921e-2 5.187663585301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036336997942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062472318364e-1 5.075756974076e-1 4.804741914885e-1 7.686611871634e-1 4.786316672621e-1 4.686333089249e-1 1.726737646235e-1 4.926806164980e-1 4.662306263184e-2 2.629985435455e-2 8.909653902947e-3 3.011423415043e-2 4.881252769803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997813707935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741417091115e-1 5.191060703957e-1 4.439054057201e-1 7.498718957709e-1 4.479322700657e-1 4.992116303431e-1 1.866961934758e-1 5.077663914127e-1 4.683457567033e-2 3.428259380634e-2 2.114737136161e-3 3.745467551351e-2 4.849555951339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995844077486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737833324471e-1 5.199925560485e-1 4.462138305444e-1 7.501898585582e-1 4.319064830152e-1 5.081750295651e-1 1.819042424140e-1 5.157001961159e-1 4.814633637061e-2 3.478424099522e-2 2.197444350343e-3 3.550267190230e-2 4.734785515911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013375123871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888882740666e-1 5.128416747643e-1 4.445691178755e-1 7.454158653206e-1 4.719660861996e-1 5.150035035139e-1 1.914405648369e-1 4.782059305595e-1 4.977713251825e-2 3.499958024677e-2 6.495758039973e-3 2.836934744478e-2 4.540228848480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013436320171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902898543850e-1 5.117537964542e-1 4.495355703551e-1 7.592884668026e-1 4.703445092698e-1 5.111569147845e-1 1.846838181132e-1 4.739472626293e-1 4.993976825564e-2 3.413471581134e-2 5.770743193646e-3 2.758144020637e-2 4.500945991028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977643163466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937878521576e-1 5.860946495728e-1 3.781086271339e-1 5.823020884284e-1 3.908603221504e-1 5.538696355389e-1 2.879405388613e-1 5.252101002507e-1 5.029764675603e-2 6.068004993088e-2 6.494434189350e-2 5.158721895056e-2 5.196009184081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997170871274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791954210141e-1 5.170370736204e-1 4.532037745982e-1 7.551750201389e-1 4.413913436307e-1 5.062109912862e-1 1.810798547529e-1 4.981996736716e-1 4.913481187133e-2 3.686567077263e-2 2.358745700561e-3 3.223843047107e-2 4.508005974563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000245904758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766224749044e-1 5.177851255215e-1 4.432615761699e-1 7.617320038100e-1 4.468529527234e-1 5.039168366745e-1 1.788300390610e-1 5.068272956782e-1 4.703743980193e-2 3.323570208202e-2 2.410113761878e-3 3.430589268520e-2 4.742845188429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996912464104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731942322494e-1 5.215210358629e-1 4.394490173102e-1 7.533244836151e-1 4.488575050991e-1 5.107877072164e-1 1.760552072921e-1 5.070244550405e-1 4.710607912577e-2 3.557089551230e-2 1.649779264025e-3 3.418146532328e-2 4.819060119330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997655882427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789302113827e-1 5.172713459535e-1 4.473952922629e-1 7.597849276319e-1 4.361652893082e-1 5.060043079138e-1 1.764514377951e-1 5.112871127067e-1 4.782634110027e-2 3.507576511700e-2 1.974556195217e-3 3.249119714678e-2 4.699809791304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993788355893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812601590645e-1 5.186492562913e-1 4.470210680567e-1 7.524765461891e-1 4.461629370415e-1 5.044490618547e-1 1.696103290926e-1 5.071556748464e-1 4.696210656110e-2 3.682442609679e-2 1.768775681400e-3 3.373051882879e-2 4.771749628791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996551899482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844344526078e-1 5.152956059369e-1 4.484017122088e-1 7.650409743084e-1 4.448039220740e-1 5.067423355888e-1 1.678416460127e-1 5.011199832114e-1 4.791556460953e-2 3.431492061855e-2 1.896626166693e-3 3.257325458562e-2 4.617090155295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992528061762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824353654538e-1 5.178811093597e-1 4.393564639223e-1 7.536879225480e-1 4.498100983138e-1 5.155851279957e-1 1.682949086849e-1 5.003698234681e-1 4.886432639468e-2 3.619379830513e-2 1.691494472794e-3 3.242878105958e-2 4.592884178343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992120634054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772972856645e-1 5.186069389909e-1 4.449330156913e-1 7.455657792014e-1 4.471372631943e-1 5.108267272742e-1 1.852226591522e-1 4.969804477450e-1 4.943349598463e-2 3.585377166400e-2 2.354387022013e-3 3.207009639408e-2 4.583876607591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008604497963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945932075392e-1 5.103117549181e-1 4.707725789989e-1 7.501736940655e-1 4.411648016101e-1 4.751634170834e-1 1.827742814385e-1 5.213604190219e-1 4.635272836239e-2 2.605382935140e-2 5.694624463198e-3 3.551343570903e-2 4.867572540200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000421104249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774551628522e-1 5.176471503461e-1 4.438062680590e-1 7.654115234872e-1 4.470740406490e-1 5.049575143173e-1 1.757456700841e-1 5.038920203664e-1 4.740555478712e-2 3.362526957183e-2 1.765125954492e-3 3.420563853259e-2 4.743016524175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993258601459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774806858269e-1 5.195126239972e-1 4.464468411934e-1 7.477775942315e-1 4.411684750192e-1 5.036022680263e-1 1.818256276052e-1 5.114153900001e-1 4.712558747059e-2 3.330526020657e-2 2.902570370061e-3 3.318807048194e-2 4.750760703028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015822203411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964526398992e-1 5.065170738305e-1 4.815296267066e-1 7.554483436536e-1 4.486288628939e-1 4.624131370739e-1 1.882021358639e-1 5.149473714038e-1 4.550192843674e-2 2.629218550688e-2 6.583571841703e-3 3.482474238320e-2 4.848058391714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989931215114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762293812779e-1 5.197151156463e-1 4.425885792715e-1 7.526288773474e-1 4.395073261988e-1 5.104276935712e-1 1.767178237913e-1 5.069196060535e-1 4.786246764145e-2 3.533641580134e-2 2.894670685434e-3 3.248120587697e-2 4.662205195068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993254744576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746744070748e-1 5.212643194277e-1 4.431744178755e-1 7.487826603390e-1 4.405022307225e-1 5.073022106591e-1 1.795796349779e-1 5.136307478372e-1 4.770670448772e-2 3.267157063753e-2 2.318661827104e-3 3.360478640105e-2 4.804239230892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996978587913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741870551929e-1 5.210316402904e-1 4.524795210021e-1 7.514645955175e-1 4.416487320899e-1 5.007404565272e-1 1.783992313946e-1 5.096894640198e-1 4.747421592316e-2 3.268078260186e-2 2.468401336065e-3 3.731227158618e-2 4.740222043172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023748841448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981448763883e-1 5.046206294714e-1 4.686292585082e-1 7.734448363602e-1 4.414921791749e-1 4.762033844913e-1 1.792381272268e-1 5.189188529016e-1 4.588716832758e-2 2.682861993743e-2 5.795960957833e-3 3.586058652889e-2 4.868436117373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993546709271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790997097831e-1 5.184801370585e-1 4.402724454932e-1 7.556872030339e-1 4.452351904017e-1 5.105247701302e-1 1.749965070395e-1 5.070507982082e-1 4.716702535329e-2 3.403315966979e-2 1.799202634699e-3 3.174161362271e-2 4.745894684239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994046801426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749016443435e-1 5.197296653970e-1 4.370551143642e-1 7.552146598510e-1 4.391262634947e-1 5.118299259371e-1 1.803124225077e-1 5.134585779807e-1 4.738940659024e-2 3.239497229100e-2 2.238007471632e-3 3.267606504323e-2 4.772007615379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998766314237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756309155127e-1 5.199888365353e-1 4.478137032952e-1 7.464039318219e-1 4.409349809105e-1 5.083163129218e-1 1.785272726470e-1 5.114603663221e-1 4.812263589847e-2 3.427174072172e-2 2.200404743666e-3 3.766852208899e-2 4.742669081776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021903789392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965023575963e-1 5.068341868246e-1 4.658551086594e-1 7.627365272693e-1 4.495410273248e-1 4.791295560123e-1 1.836983646704e-1 5.157582996810e-1 4.602480543576e-2 2.658919300865e-2 5.489435215014e-3 3.513507961647e-2 4.860984807810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994527315785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810669880411e-1 5.182125571712e-1 4.501322096585e-1 7.535532651389e-1 4.457893943113e-1 5.037632599246e-1 1.729292769266e-1 5.044570294654e-1 4.799146796721e-2 3.476162015585e-2 2.571124510429e-3 3.256190778698e-2 4.673721472711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992745810187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792033961505e-1 5.181447904128e-1 4.400143876832e-1 7.572165612299e-1 4.412470338417e-1 5.080473210048e-1 1.737954915854e-1 5.124473579036e-1 4.692935977980e-2 3.267262083655e-2 1.874536502895e-3 3.313593548890e-2 4.801701776700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992376351097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768964202525e-1 5.197207107273e-1 4.470743461403e-1 7.505686617972e-1 4.391114741836e-1 5.032858487563e-1 1.786432157683e-1 5.121476922292e-1 4.756400233940e-2 3.350493984284e-2 2.732057396599e-3 3.382588136039e-2 4.730110030272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994591359029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766067607452e-1 5.186578511104e-1 4.491910600063e-1 7.473950730415e-1 4.432279768961e-1 5.077933768934e-1 1.846926284108e-1 5.003380834103e-1 4.945484430068e-2 3.636345687951e-2 2.642477954648e-3 3.282137123748e-2 4.540639814254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010954949324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882531085223e-1 5.120937515580e-1 4.627701354002e-1 7.663514182532e-1 4.410323204366e-1 4.791846189041e-1 1.798956160434e-1 5.196405091725e-1 4.663038238562e-2 2.665657283150e-2 5.036392606861e-3 3.462031501263e-2 4.878980819715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996499573723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762513501493e-1 5.197067153771e-1 4.464853618460e-1 7.512921332446e-1 4.448796121389e-1 5.083275165620e-1 1.776949897608e-1 5.062173625945e-1 4.816830168581e-2 3.373667920688e-2 2.402428350296e-3 3.462851379151e-2 4.670860901503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994730594123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821117838959e-1 5.170710682060e-1 4.476053390599e-1 7.625108249235e-1 4.453646429769e-1 5.072202761069e-1 1.698065303356e-1 5.008916534735e-1 4.836187519802e-2 3.380511017041e-2 1.818111860729e-3 3.196752670203e-2 4.619585121336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001509369577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783096120843e-1 5.183597223505e-1 4.469201359777e-1 7.622310590356e-1 4.441514377114e-1 4.997881277787e-1 1.772148028062e-1 5.073347891930e-1 4.663038289846e-2 3.666031735330e-2 1.977624411969e-3 3.375292823084e-2 4.817842974463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999280039850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837115114406e-1 5.157471626060e-1 4.484453513136e-1 7.586374751700e-1 4.501396571127e-1 4.985700784121e-1 1.725538156289e-1 5.048763309788e-1 4.660576393969e-2 3.389848973489e-2 2.359645248346e-3 3.610308463454e-2 4.763167363015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995683874623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728792596210e-1 5.210756010970e-1 4.440215901624e-1 7.492219158306e-1 4.368523136151e-1 5.108301199864e-1 1.817676084423e-1 5.108681883268e-1 4.843768474911e-2 3.453541929311e-2 2.117139404917e-3 3.607851414570e-2 4.699851994856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009030840549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954064816347e-1 5.087668607932e-1 4.348060701344e-1 7.508348496497e-1 4.711045875544e-1 5.175988083858e-1 1.884378729733e-1 4.799174083387e-1 4.815133444765e-2 3.437903990837e-2 5.673908665089e-3 2.705797197165e-2 4.689564609193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980751679840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892493321149e-1 5.866276639087e-1 3.931739128116e-1 5.763791547819e-1 3.976062944266e-1 5.455546172578e-1 2.966811279740e-1 5.159048510205e-1 5.048385790523e-2 5.915478258383e-2 6.327524961884e-2 5.422469296935e-2 5.243614246655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015327198811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883297724767e-1 5.131180461021e-1 4.675991745913e-1 7.628069116533e-1 4.441164769073e-1 4.785793793059e-1 1.787299742207e-1 5.170791161115e-1 4.645749404903e-2 2.609087885339e-2 4.703017570869e-3 3.883563314356e-2 4.888132382520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015126033725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959886453718e-1 5.085762855031e-1 4.711436601232e-1 7.648981026493e-1 4.383939739626e-1 4.729425351682e-1 1.778958195967e-1 5.210410307036e-1 4.624944003341e-2 2.614883491020e-2 4.683384101159e-3 3.833864281414e-2 4.882567878822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978558624062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863639960146e-1 5.888487061622e-1 3.838111292871e-1 5.809463707912e-1 3.884741685875e-1 5.476955733092e-1 2.949423082998e-1 5.256418428746e-1 5.032690595651e-2 6.043517044074e-2 6.245597583018e-2 5.431050138810e-2 5.430597512006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015053263433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947397721198e-1 5.091272352375e-1 4.385596890624e-1 7.593490538185e-1 4.704389562588e-1 5.126476158464e-1 1.860081961444e-1 4.835331371143e-1 4.770643239562e-2 3.312649685617e-2 5.595918152235e-3 2.716074786588e-2 4.706001256077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009770872921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926880897063e-1 5.086699225868e-1 4.538928784125e-1 7.620401704360e-1 4.425465305722e-1 5.062705655724e-1 1.814226105913e-1 4.994956341516e-1 4.889448999950e-2 3.286194163627e-2 4.934643717737e-3 2.931610287386e-2 4.673729266474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996157375982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746597475076e-1 5.201905691503e-1 4.337389175944e-1 7.533395959225e-1 4.546354513551e-1 5.103040441585e-1 1.774813601186e-1 5.065980087025e-1 4.622857426472e-2 3.440625383334e-2 2.309967465727e-3 3.339380943296e-2 4.887107647600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996078002396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741705750057e-1 5.197468697679e-1 4.332727784344e-1 7.576871404174e-1 4.568982992091e-1 5.093618503155e-1 1.769100524388e-1 5.038019264039e-1 4.591678310209e-2 3.397902194772e-2 2.571657243548e-3 3.306443743805e-2 4.869661067164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016955390222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905217555417e-1 5.112047950036e-1 4.601702321980e-1 7.547839566630e-1 4.432499644697e-1 5.138178375228e-1 1.846585161643e-1 4.941105225201e-1 5.040176317579e-2 3.482313655719e-2 4.410600358702e-3 2.860386118266e-2 4.619844886491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030694963641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051349651138e-1 5.111968858552e-1 4.701744659568e-1 7.622023848356e-1 4.948607508939e-1 5.002091553183e-1 1.688253726720e-1 4.567760168958e-1 4.977172963901e-2 3.081526335487e-2 9.962452875666e-3 2.474729374685e-2 4.601822648388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976041699148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900886256225e-1 5.894377626672e-1 3.853906866680e-1 5.744822966389e-1 4.004116549180e-1 5.222125871938e-1 2.836499680734e-1 5.536899329580e-1 5.364594542116e-2 5.188131088047e-2 6.085013333404e-2 6.132555425875e-2 4.897524051362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992690731553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948639543525e-1 5.858293053997e-1 3.922191204713e-1 5.790455663158e-1 4.020770650218e-1 5.106390797203e-1 2.962790720365e-1 5.461021937534e-1 5.609163759534e-2 5.794090396969e-2 6.070072112973e-2 6.275330242174e-2 4.814880936553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027522089911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938498436487e-1 5.100251799749e-1 4.676721604712e-1 7.538681752986e-1 4.661821564687e-1 5.017811768436e-1 1.858341821830e-1 4.833698217664e-1 4.907846709267e-2 3.452694865380e-2 5.310159514268e-3 2.901536362898e-2 4.700845436605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975119458030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906467554994e-1 5.908498143742e-1 3.864334901245e-1 5.931944287937e-1 3.718932528229e-1 5.494184258184e-1 2.834923015329e-1 5.358419637417e-1 5.095588613092e-2 5.720093465261e-2 5.301396366429e-2 5.702914400209e-2 5.514909687295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969727628354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.776147670633e-1 5.995382590686e-1 3.757801116404e-1 5.508896207020e-1 3.980761930921e-1 5.579597389733e-1 2.980626852764e-1 5.258974458316e-1 4.796473208543e-2 6.218570292153e-2 6.881192158612e-2 5.414441505823e-2 5.280203505471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020283555922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924276818560e-1 5.097622735223e-1 4.656125174801e-1 7.626506768028e-1 4.504391032219e-1 4.788723481593e-1 1.824850939617e-1 5.141855481174e-1 4.584650399688e-2 2.610779381087e-2 5.508413188769e-3 3.636608334839e-2 5.001951845577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993508803453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750254633923e-1 5.195901838804e-1 4.524488513045e-1 7.496921053410e-1 4.399510915851e-1 5.001904969871e-1 1.835027720340e-1 5.074694568121e-1 4.768045816815e-2 3.166788279946e-2 3.303585760414e-3 3.622440044713e-2 4.676205494167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969513965488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.782626668768e-1 5.970872396291e-1 3.757643332739e-1 5.564260913805e-1 4.062842636239e-1 5.588793054882e-1 2.920581398155e-1 5.248824415035e-1 4.849362144406e-2 6.023130066147e-2 6.529330191400e-2 5.284469780771e-2 5.300656206993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981758274359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846572381895e-1 5.925469255696e-1 3.829530221033e-1 5.921405675750e-1 3.730455686295e-1 5.486157565364e-1 2.892912008994e-1 5.373320437004e-1 5.102428667490e-2 5.995544979073e-2 5.786603676772e-2 5.755256859908e-2 5.477760932375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018407953893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946420406447e-1 5.075203396628e-1 4.786256567808e-1 7.515438506117e-1 4.445470864452e-1 4.661880245721e-1 1.924242352510e-1 5.204417167904e-1 4.597221355585e-2 2.605460701236e-2 6.879273029541e-3 3.536040553020e-2 4.820850400606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994354159483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782052481402e-1 5.187986334720e-1 4.462158162655e-1 7.482394543660e-1 4.400611605103e-1 5.028976437784e-1 1.808665235283e-1 5.143442539929e-1 4.707835574289e-2 3.254666467299e-2 3.098554790943e-3 3.416987102583e-2 4.783197919671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972478225604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.796364324434e-1 5.958889497785e-1 3.827428371956e-1 5.751915087137e-1 3.791165780906e-1 5.542139913830e-1 2.904809850419e-1 5.353283398647e-1 4.917552427210e-2 5.992636487956e-2 6.300863884909e-2 5.383554986033e-2 5.393252523152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032880317707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937578692253e-1 5.115761638080e-1 4.407297560710e-1 7.720540872082e-1 5.039858447353e-1 5.173421062313e-1 1.766026061000e-1 4.555877957482e-1 4.913473420910e-2 3.187239534661e-2 9.451809066757e-3 2.411723235275e-2 4.666791760448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993550980485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753633092656e-1 5.198175477978e-1 4.532674115959e-1 7.400238496149e-1 4.406096218119e-1 5.086221013809e-1 1.888060405057e-1 5.000494331999e-1 4.970429998014e-2 3.615240226748e-2 3.093722559289e-3 3.262463948644e-2 4.541660101931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990053014553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720674973990e-1 5.213308757624e-1 4.488013824419e-1 7.490322055954e-1 4.328496349112e-1 5.061333728344e-1 1.810426038494e-1 5.137146798146e-1 4.817760313288e-2 3.368215015756e-2 2.752391283280e-3 3.369949249648e-2 4.676912487448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033872727422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087569319533e-1 5.034221587395e-1 4.635287637326e-1 7.617942390220e-1 4.782656501608e-1 5.058036936694e-1 1.826624821250e-1 4.688115822440e-1 4.966648207508e-2 3.052828993555e-2 9.087734039474e-3 2.577990629873e-2 4.576481342638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986540503061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.777782848805e-1 5.930837910139e-1 3.800035259182e-1 5.790414483907e-1 3.815304292940e-1 5.539288860164e-1 3.038937169025e-1 5.250244966462e-1 5.147808421155e-2 6.291741870765e-2 6.307936186166e-2 5.966784397001e-2 5.511321524836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019879660932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963761296667e-1 5.082396487712e-1 4.709422137310e-1 7.554459116023e-1 4.460674172822e-1 4.761112278680e-1 1.874384283356e-1 5.169192079951e-1 4.564973586028e-2 2.571732688388e-2 5.694763086704e-3 3.618858931378e-2 4.908906053482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015998446762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938461788535e-1 5.078055209293e-1 4.615424540890e-1 7.552416643760e-1 4.422796074053e-1 5.010719036883e-1 1.911757083295e-1 5.000119689102e-1 4.871671591842e-2 3.214304606312e-2 5.217411003858e-3 3.043766237094e-2 4.650860482445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012495874878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889121905364e-1 5.109150011292e-1 4.567010932099e-1 7.647252948149e-1 4.496926709520e-1 5.002440583891e-1 1.842858909425e-1 4.938841793943e-1 4.822237657674e-2 3.241257155892e-2 5.732475065040e-3 3.006387892443e-2 4.670419338445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978818163798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891740931337e-1 5.894839551215e-1 3.903787841902e-1 5.790419560742e-1 3.850041600187e-1 5.036814643789e-1 2.887624917415e-1 5.707472520319e-1 5.278143441673e-2 4.914376956536e-2 6.552486164407e-2 6.456908047231e-2 5.052486100909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989972055967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948238621242e-1 5.851394103824e-1 3.813174861264e-1 5.978470215888e-1 3.972507092077e-1 5.020849840008e-1 2.903624186209e-1 5.558950726395e-1 5.663336644482e-2 5.611043216356e-2 5.999675079554e-2 6.223241137580e-2 5.027813049627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006808216088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931271776723e-1 5.107979221353e-1 4.566959926916e-1 7.592370149821e-1 4.534783018847e-1 5.028279285095e-1 1.804329071073e-1 4.875553838617e-1 4.851463646090e-2 3.380062941124e-2 4.858863636578e-3 2.931527058715e-2 4.616618714780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014775489873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909671484706e-1 5.115707532848e-1 4.717138349343e-1 7.517739972053e-1 4.424843997107e-1 4.758138878696e-1 1.858299615923e-1 5.217937982896e-1 4.634144952226e-2 2.604825182313e-2 5.331440066471e-3 3.628546509297e-2 4.882110201105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999131952765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771302451347e-1 5.192325802093e-1 4.389409263689e-1 7.561256200283e-1 4.519881248062e-1 5.053857370527e-1 1.790262288106e-1 5.044210311533e-1 4.667588748628e-2 3.351008803722e-2 2.410021708760e-3 3.565604388745e-2 4.862941808088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993012102887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789361473600e-1 5.187867533558e-1 4.455511841126e-1 7.513275732848e-1 4.458279371326e-1 5.004039054081e-1 1.783828630331e-1 5.080627461179e-1 4.615431186266e-2 3.310312969129e-2 2.941276803665e-3 3.507050588848e-2 4.846376883561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015598778473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010375306077e-1 5.042496222327e-1 4.699149379326e-1 7.714960693567e-1 4.530817372925e-1 4.702190858619e-1 1.754809811272e-1 5.082176182596e-1 4.610022055748e-2 2.746867850798e-2 4.457634174285e-3 3.520208484462e-2 4.867257771747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992889763092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728008991302e-1 5.225143009998e-1 4.455180433231e-1 7.456625981410e-1 4.414807330857e-1 5.111803155681e-1 1.798895505226e-1 5.077394254050e-1 4.854173156073e-2 3.435922785218e-2 2.373977099884e-3 3.387246969069e-2 4.695649071304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993050650046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787240504408e-1 5.187941657281e-1 4.468251669479e-1 7.558961233038e-1 4.397504461738e-1 4.993937877360e-1 1.762166117954e-1 5.134464277847e-1 4.723790806197e-2 3.282414968193e-2 2.398349554570e-3 3.371893241359e-2 4.782453042383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997433509445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848537140787e-1 5.156252784783e-1 4.511366111215e-1 7.656679102158e-1 4.465333130536e-1 4.964927636018e-1 1.688952087386e-1 5.050216398600e-1 4.625215734694e-2 3.236261059890e-2 2.069988733099e-3 3.484639842342e-2 4.767591519413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996972630894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774412698771e-1 5.189754345958e-1 4.445065483486e-1 7.585760750318e-1 4.405507906967e-1 5.092757274220e-1 1.737743734387e-1 5.098742943221e-1 4.703127006076e-2 3.323951164845e-2 1.730546909475e-3 3.422289574307e-2 4.777389279950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018108950554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917874480034e-1 5.103771605293e-1 4.584263006794e-1 7.557010194969e-1 4.497487386568e-1 5.113981906092e-1 1.836480854412e-1 4.906622971165e-1 5.039700334532e-2 3.635943933714e-2 4.869011398651e-3 2.901320236293e-2 4.572105357781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992003219597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697880387953e-1 5.223162557580e-1 4.302047606480e-1 7.467727982241e-1 4.488708486526e-1 5.188775689167e-1 1.850329717406e-1 5.038642704213e-1 4.777458850043e-2 3.651931473122e-2 2.591230639836e-3 3.195615428997e-2 4.743441827879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021724602436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932525089553e-1 5.083916089445e-1 4.517326288950e-1 7.545897202016e-1 4.805137343577e-1 5.090150646429e-1 1.898764925569e-1 4.721832780368e-1 4.789151730214e-2 3.245590500120e-2 6.810247175690e-3 2.837730241943e-2 4.663459394723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987055194453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987698623933e-1 5.846805949448e-1 3.950712256970e-1 5.913033908713e-1 3.911589431136e-1 5.189987832239e-1 2.874521542680e-1 5.426514997906e-1 5.605695443495e-2 5.773747050813e-2 5.900015216883e-2 5.638179922697e-2 4.779236381198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015354489302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924732105183e-1 5.114848356549e-1 4.556397319496e-1 7.490549763958e-1 4.606653680997e-1 5.080011535262e-1 1.894063164668e-1 4.845731330725e-1 4.876079539090e-2 3.435234863326e-2 6.491962873348e-3 2.766442648474e-2 4.678623023589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962587836255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.783999184990e-1 5.980466280201e-1 4.021364414940e-1 5.487267441197e-1 3.852555034653e-1 5.279931994688e-1 2.900430273171e-1 5.589101777838e-1 5.336685801551e-2 5.064211937648e-2 6.268075792384e-2 6.003431756936e-2 4.635214320196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984240474261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890848640602e-1 5.930484200211e-1 3.906339368783e-1 5.849556286274e-1 3.905687464481e-1 5.312431825891e-1 2.850787613767e-1 5.415676187492e-1 5.730006755258e-2 5.987680657219e-2 5.860654568440e-2 5.491296211235e-2 4.736293358936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018093352188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964960409457e-1 5.071304889920e-1 4.527250379497e-1 7.587075778813e-1 4.872626036748e-1 5.078013225928e-1 1.853750526320e-1 4.620358013839e-1 4.821188066746e-2 3.320254132253e-2 6.757786164261e-3 2.693433549890e-2 4.545288248288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991532849169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786906954743e-1 5.188894987033e-1 4.409321145090e-1 7.553440878065e-1 4.388951462285e-1 5.101364644834e-1 1.738833027836e-1 5.128319851570e-1 4.749886630486e-2 3.222239757374e-2 1.862453363357e-3 3.274075129023e-2 4.760508549152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991131839149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747400820351e-1 5.205224321505e-1 4.328572571867e-1 7.487796652129e-1 4.460038238643e-1 5.127193395541e-1 1.819801531910e-1 5.089729408107e-1 4.636363954457e-2 3.328389956633e-2 2.669769877318e-3 3.350624987564e-2 4.873258627950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994467185389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784552397048e-1 5.204285192337e-1 4.422080439120e-1 7.507251147709e-1 4.520319579171e-1 5.045656971991e-1 1.769634271140e-1 5.048461710533e-1 4.608845304450e-2 3.312180719461e-2 2.603418568436e-3 3.355914695448e-2 4.887018872260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993132565201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757972976426e-1 5.197984863247e-1 4.450242399105e-1 7.512547325699e-1 4.381833222745e-1 5.114575234527e-1 1.795331011059e-1 5.073474049381e-1 4.872116940206e-2 3.354849667492e-2 2.662099105876e-3 3.341632596537e-2 4.638836583349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991872626144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795010885728e-1 5.179573510744e-1 4.432836340584e-1 7.559031431103e-1 4.391065900261e-1 5.050803425839e-1 1.744038420371e-1 5.142086153930e-1 4.684246170285e-2 3.234923097168e-2 2.111913387080e-3 3.315073398448e-2 4.797367924186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996082012020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792299099941e-1 5.179670725614e-1 4.378333923704e-1 7.571323154547e-1 4.460126102132e-1 5.141988469020e-1 1.748721045619e-1 5.071693665247e-1 4.759880862786e-2 3.270974509740e-2 1.790831609128e-3 3.215325860530e-2 4.741374949750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992304650007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757764038093e-1 5.197546086625e-1 4.411653477608e-1 7.510800328946e-1 4.411426572625e-1 5.092832499375e-1 1.804231877139e-1 5.088845401746e-1 4.810246462632e-2 3.317446998284e-2 2.492994770724e-3 3.380070251583e-2 4.722398989535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017848278876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920447818790e-1 5.110510863741e-1 4.747306974081e-1 7.462251645704e-1 4.497580724631e-1 4.733466543576e-1 1.909740117806e-1 5.163283096352e-1 4.602540052484e-2 2.502284819802e-2 6.554333294262e-3 3.675691724938e-2 4.903000114126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992463270666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764303635788e-1 5.196630501709e-1 4.414357648831e-1 7.469883996789e-1 4.395858751851e-1 5.113595474657e-1 1.828578544408e-1 5.082530680309e-1 4.862908361791e-2 3.415852422958e-2 2.935039691588e-3 3.378386010914e-2 4.638283958408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996312322270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753618494884e-1 5.197818745581e-1 4.466025259775e-1 7.534849225926e-1 4.406780689855e-1 5.071771973544e-1 1.804100927457e-1 5.076209123688e-1 4.832480617581e-2 3.398161621846e-2 2.429115069926e-3 3.357921938272e-2 4.688012135216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021906820457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916673182527e-1 5.115023852833e-1 4.539328961075e-1 7.558082339446e-1 4.856192155657e-1 5.016657285196e-1 1.848886968432e-1 4.740033197736e-1 4.755606299321e-2 3.370647895766e-2 5.948121139693e-3 2.846216974794e-2 4.714619332896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992291555798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984300064439e-1 5.833424598429e-1 3.911787189751e-1 5.919966619866e-1 4.000705410417e-1 5.332063668858e-1 2.913376452323e-1 5.184063912596e-1 4.913263824678e-2 6.395143232705e-2 5.705986997954e-2 5.675518907868e-2 5.742363449858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997065717715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761544495281e-1 5.188269131577e-1 4.457992239249e-1 7.523183492746e-1 4.374972934347e-1 5.070947346561e-1 1.831259595434e-1 5.095569214391e-1 4.823050020699e-2 3.441828352560e-2 2.260274736053e-3 3.452427896085e-2 4.725853532706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013929169112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851145309538e-1 5.174851632573e-1 4.851661530392e-1 7.595325612113e-1 4.444242465619e-1 4.603772416875e-1 1.796606441813e-1 5.202138531433e-1 4.549786173427e-2 2.473573789269e-2 6.152446360637e-3 3.594066308263e-2 4.962806600634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971439820928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991811182799e-1 5.867374067240e-1 3.964903412983e-1 5.734626111122e-1 3.900125795714e-1 5.473560001235e-1 2.797396356996e-1 5.230635140775e-1 5.099446752150e-2 5.475864800337e-2 6.361691552538e-2 5.627791646901e-2 4.974866652244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037098904623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062587434498e-1 5.032406811669e-1 4.753823999435e-1 7.752189729036e-1 4.747152217859e-1 4.720641486672e-1 1.762115977730e-1 4.932048459678e-1 4.671430342241e-2 2.671391486856e-2 8.472328792440e-3 2.975803718837e-2 4.914370869389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017508059191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959111778512e-1 5.083679228713e-1 4.414623173612e-1 7.667979292102e-1 4.672230848114e-1 5.063997148546e-1 1.752800280960e-1 4.917548906063e-1 4.741557212377e-2 3.593156346285e-2 4.166886440942e-3 2.858940232463e-2 4.820756917705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003258720560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890104577289e-1 5.125396195078e-1 4.480203493315e-1 7.672624258236e-1 4.520164728569e-1 4.994009515496e-1 1.691962765602e-1 4.999186049545e-1 4.667641593033e-2 3.429762594762e-2 1.981178401755e-3 3.541014140160e-2 4.752820056559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999124149650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769086778639e-1 5.187874807180e-1 4.480274872627e-1 7.477633196964e-1 4.496404885466e-1 4.991388232572e-1 1.830926784014e-1 5.069186243155e-1 4.714169450314e-2 3.432623837494e-2 2.323664292392e-3 3.700191277429e-2 4.805305964399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992585939988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744216723114e-1 5.207606240582e-1 4.430201980583e-1 7.465763296794e-1 4.394655227289e-1 5.119261530924e-1 1.850623534840e-1 5.049365038201e-1 4.930490573172e-2 3.356204687484e-2 2.974085882878e-3 3.426408638323e-2 4.631145788207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965711589459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020080562073e-1 5.788477825973e-1 3.931422018132e-1 5.886322568546e-1 4.069318543177e-1 5.324350258093e-1 2.803604388221e-1 5.176015712093e-1 4.772858203112e-2 5.945647088865e-2 5.391989831629e-2 4.974036880870e-2 5.490708178336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997196283720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848255807645e-1 5.897323515881e-1 3.871262903146e-1 5.726533193525e-1 3.851661815604e-1 5.552416490540e-1 3.063825251256e-1 5.192828748966e-1 5.407867445776e-2 6.157690035074e-2 6.946477104159e-2 6.077295069676e-2 5.089221451652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024414596392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799661601876e-1 5.201550687112e-1 4.971470872150e-1 7.575148582135e-1 4.480557455734e-1 4.575601866034e-1 1.829103950083e-1 5.193135234499e-1 4.607453836642e-2 2.354484398236e-2 6.683289422008e-3 3.651813200714e-2 4.897076765195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994553802147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776650204011e-1 5.186058511154e-1 4.419128745457e-1 7.470681497271e-1 4.407833923837e-1 5.090816246360e-1 1.842503730870e-1 5.094609023007e-1 4.823361488229e-2 3.380526210451e-2 2.995767104744e-3 3.371264990729e-2 4.697831995104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995783913793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756646344791e-1 5.197123474202e-1 4.374013763934e-1 7.567346182365e-1 4.414786188383e-1 5.120075696736e-1 1.781383851875e-1 5.107897277795e-1 4.750423334695e-2 3.308233973092e-2 1.747234601788e-3 3.364704992293e-2 4.787577818235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015920472701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896952156864e-1 5.121269308300e-1 4.443499175628e-1 7.526983542083e-1 4.699370699093e-1 5.131704425439e-1 1.861382923087e-1 4.849749943300e-1 4.792775726319e-2 3.331774982299e-2 5.795136286724e-3 2.869688459669e-2 4.709172735245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992643846620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790161047161e-1 5.188322555585e-1 4.465400740168e-1 7.493659098089e-1 4.387492375595e-1 5.102517826425e-1 1.786179893765e-1 5.060825161438e-1 4.880679398961e-2 3.362460254058e-2 2.797069866837e-3 3.364125829253e-2 4.631825210824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991951680453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759851843813e-1 5.206303478150e-1 4.368199330098e-1 7.466946114477e-1 4.460342325472e-1 5.092577647098e-1 1.803279925806e-1 5.110370789422e-1 4.614165515178e-2 3.352785235638e-2 2.631834517494e-3 3.364121261151e-2 4.922198038282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981528595603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.764399905641e-1 5.937573846598e-1 4.037699811403e-1 5.669730287677e-1 3.817968290642e-1 5.126449493767e-1 2.966423555283e-1 5.654047836785e-1 5.428170258307e-2 5.290479590956e-2 6.519737206031e-2 6.326809633284e-2 4.844732593734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016296552176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886790458408e-1 5.129626933278e-1 4.537716078678e-1 7.488051042894e-1 4.559995877271e-1 5.126155191544e-1 1.875723811864e-1 4.927701523532e-1 4.810408119092e-2 3.297914093917e-2 6.215778827657e-3 2.857396307930e-2 4.724749639235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997926454487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709315518995e-1 5.213390716569e-1 4.408203944662e-1 7.550524462732e-1 4.376380272640e-1 5.134956013347e-1 1.793833503853e-1 5.139580347781e-1 4.798948424319e-2 3.510572794680e-2 1.663922503064e-3 3.281426969576e-2 4.773457203988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000395508415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807335741435e-1 5.162733588585e-1 4.477965475983e-1 7.629116934481e-1 4.382839197549e-1 5.071992453195e-1 1.745758254658e-1 5.074640477119e-1 4.841898007103e-2 3.564481984363e-2 1.663768380496e-3 3.293711284895e-2 4.649261497080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995475131429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762443479562e-1 5.199360799340e-1 4.444806457653e-1 7.533283747287e-1 4.541900006047e-1 5.082294173563e-1 1.771606355815e-1 4.962698131765e-1 4.771093663639e-2 3.582697666274e-2 2.677154668141e-3 3.251822077544e-2 4.690252758257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019357884227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926503582473e-1 5.083237087790e-1 4.662134118464e-1 7.624304887739e-1 4.495038889902e-1 5.052262757383e-1 1.833091397106e-1 4.884355065706e-1 4.963479300972e-2 3.423878939177e-2 5.712960038421e-3 2.859129132006e-2 4.508727181035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002718577280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816185035158e-1 5.165576481676e-1 4.505753268272e-1 7.591616301863e-1 4.401921072686e-1 5.122212729208e-1 1.731269063874e-1 5.023591497257e-1 4.998633191233e-2 3.724187855986e-2 1.737510567130e-3 3.292437546808e-2 4.501593577330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999747046189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783587514454e-1 5.176428520838e-1 4.426994198672e-1 7.665669766789e-1 4.485140656927e-1 5.063663716193e-1 1.724222345158e-1 5.039069353893e-1 4.753803065635e-2 3.497042110874e-2 1.674440258487e-3 3.181280669860e-2 4.727374017406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013633733561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919985395250e-1 5.110617468929e-1 4.477720161950e-1 7.429053476268e-1 4.733439306295e-1 5.095667786297e-1 1.915847806100e-1 4.829488390138e-1 4.735618740070e-2 3.360365455409e-2 6.774109381100e-3 2.764398976750e-2 4.707381333516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997220648406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832114666431e-1 5.160881884837e-1 4.445107746005e-1 7.625269545927e-1 4.429144746005e-1 5.058350016314e-1 1.723577839494e-1 5.067261114297e-1 4.713081562839e-2 3.257028143522e-2 1.845558263205e-3 3.346385701461e-2 4.803938013369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992203598141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809003274862e-1 5.190706629119e-1 4.438718303757e-1 7.504778181535e-1 4.448325401657e-1 5.079996298766e-1 1.711646528474e-1 5.094822311296e-1 4.725268124819e-2 3.335313768404e-2 1.876179319703e-3 3.415483459997e-2 4.776707234293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999014024365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793379322671e-1 5.166490468917e-1 4.442056234253e-1 7.607533371178e-1 4.383646432793e-1 5.077025601225e-1 1.787002188344e-1 5.097881035835e-1 4.781702585692e-2 3.299426847021e-2 2.385356649626e-3 3.345538833721e-2 4.686051952906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983720422931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898298445237e-1 5.889864534354e-1 3.991487521272e-1 5.809442198773e-1 3.831479957248e-1 5.414509838660e-1 2.913494812251e-1 5.279757993152e-1 4.988262617541e-2 5.842524435006e-2 6.331519998980e-2 5.694028776192e-2 5.232353455882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981282890172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.802476765867e-1 5.895506529205e-1 3.779658929309e-1 5.818455852814e-1 3.946463934059e-1 5.548970241726e-1 2.971994064679e-1 5.222769087425e-1 5.003266152374e-2 6.293220379715e-2 6.039410657284e-2 5.484930929048e-2 5.444506847937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015351558193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918528807167e-1 5.092301594490e-1 4.561211511531e-1 7.588579847292e-1 4.444635472984e-1 4.863607665649e-1 1.839169519953e-1 5.222411439608e-1 4.650176249605e-2 2.698541216070e-2 4.516351565358e-3 3.518584616670e-2 4.911759993640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993706130639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732705887183e-1 5.204839815480e-1 4.504819389489e-1 7.496515192954e-1 4.358785720268e-1 5.055464504189e-1 1.822100726972e-1 5.103369245694e-1 4.934380107534e-2 3.245254342886e-2 2.735304731256e-3 3.450144304757e-2 4.681299013365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021785292333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995385102462e-1 5.061756473859e-1 4.518075880076e-1 7.639298473419e-1 4.585564086437e-1 4.868394652549e-1 1.777600603262e-1 5.127286129577e-1 4.649965857331e-2 2.732074609984e-2 3.234046015819e-3 3.717012157046e-2 5.022457990904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015774191181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919950206856e-1 5.103330820698e-1 4.358182331117e-1 7.647062436274e-1 4.675447421361e-1 5.182346336574e-1 1.789781813027e-1 4.854332403561e-1 4.915020706941e-2 3.364617128328e-2 3.955695375375e-3 2.893639412037e-2 4.704234638617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993772980669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818672857673e-1 5.177870071987e-1 4.494150450705e-1 7.521491958418e-1 4.419377954601e-1 5.056956976960e-1 1.761539700913e-1 5.044047945772e-1 4.826298687576e-2 3.398455575879e-2 2.577861644948e-3 3.318832878664e-2 4.634845590011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996660053220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807736368540e-1 5.173619759610e-1 4.399893387608e-1 7.598526310513e-1 4.499536943271e-1 5.091665510066e-1 1.739822162624e-1 5.032837854585e-1 4.835397213076e-2 3.247545262027e-2 2.501288057481e-3 3.155160779644e-2 4.741390293349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978287077267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816160002441e-1 5.928225289531e-1 3.915006923227e-1 5.794108419526e-1 3.793159685990e-1 5.465773924896e-1 2.932698239909e-1 5.310792764356e-1 5.040222267338e-2 5.903918114986e-2 6.419567031690e-2 5.650750951456e-2 5.254996862432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013481128667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890971626792e-1 5.120424343071e-1 4.438952153259e-1 7.577025490255e-1 4.625995642994e-1 5.110839881567e-1 1.819203851869e-1 4.921719150042e-1 4.780507276361e-2 3.310945305166e-2 4.694222244542e-3 2.968838415251e-2 4.767078246953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991394693112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776885205897e-1 5.198970305170e-1 4.389098767920e-1 7.504889566529e-1 4.477247049558e-1 5.103652067745e-1 1.777466505713e-1 5.045705063711e-1 4.802294622666e-2 3.348376576643e-2 2.323391130399e-3 3.294944388260e-2 4.722369288173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992641967515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788119001698e-1 5.174064976030e-1 4.536447758450e-1 7.545870199463e-1 4.357267301755e-1 4.979559199897e-1 1.808132075880e-1 5.114789561250e-1 4.728023958635e-2 3.147029058580e-2 3.184711584464e-3 3.344880066353e-2 4.683291765301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012131085641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931580194242e-1 5.102042948543e-1 4.450293163012e-1 7.431134390719e-1 4.680150114809e-1 5.107342737739e-1 1.912644480156e-1 4.879977172147e-1 4.765802522094e-2 3.335041879424e-2 6.469887037028e-3 2.795677992992e-2 4.717945452250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982225523405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846627325791e-1 5.880696687441e-1 3.806031715394e-1 5.860058084868e-1 3.946486574376e-1 5.502552735047e-1 2.952885805368e-1 5.193279495013e-1 5.038428415217e-2 6.210000858895e-2 6.051078164852e-2 5.614890785124e-2 5.421969883462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015423200163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940234626733e-1 5.093294319340e-1 4.639084402528e-1 7.595411994447e-1 4.435535147307e-1 4.805895345502e-1 1.794148369841e-1 5.225664029488e-1 4.614152835131e-2 2.627971817520e-2 4.369901213879e-3 3.648769534315e-2 4.921753356045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998858237448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771779377205e-1 5.179859515104e-1 4.456816559528e-1 7.636097089535e-1 4.399936861152e-1 5.047681634397e-1 1.780666854713e-1 5.061366909581e-1 4.794809690284e-2 3.364663904683e-2 2.403547286667e-3 3.455193311987e-2 4.688754096994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992297567349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761188749536e-1 5.200321886187e-1 4.416001276340e-1 7.541122289837e-1 4.417621502574e-1 5.118938786884e-1 1.745566338719e-1 5.095037459062e-1 4.791741076247e-2 3.264686829125e-2 1.966649754918e-3 3.291581536174e-2 4.727099426499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999434493121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767778308996e-1 5.184827369699e-1 4.440229160449e-1 7.570626479074e-1 4.416593089179e-1 5.068582424080e-1 1.801022793934e-1 5.104349108794e-1 4.726306519269e-2 3.288847329798e-2 2.503389684870e-3 3.348248857225e-2 4.789620295256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998267991712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768749454347e-1 5.188688742600e-1 4.519553490821e-1 7.524341963821e-1 4.412509982650e-1 5.009661519817e-1 1.784328910888e-1 5.107450356198e-1 4.732206391475e-2 3.324204200340e-2 2.760983214285e-3 3.621021205568e-2 4.720424841026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020502213420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936072998577e-1 5.080142916759e-1 4.641123310446e-1 7.663749624238e-1 4.481425963311e-1 4.792331394103e-1 1.803645702665e-1 5.184399559780e-1 4.625246657141e-2 2.703066595338e-2 4.612874125921e-3 3.534863221104e-2 4.896842757064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995066692956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771883122665e-1 5.195870375599e-1 4.371741791610e-1 7.512382580754e-1 4.473088269033e-1 5.080791083452e-1 1.793133087929e-1 5.095010345049e-1 4.633053347389e-2 3.303589545897e-2 2.707842014610e-3 3.462158216261e-2 4.898077423701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994899064574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769334336047e-1 5.187400265726e-1 4.438794852320e-1 7.572335044664e-1 4.368412958343e-1 5.109904960299e-1 1.751909669583e-1 5.127197512824e-1 4.807100291008e-2 3.224042764505e-2 1.973502460111e-3 3.304499184955e-2 4.704017972848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997344230305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791686811539e-1 5.176419970766e-1 4.471906233379e-1 7.567689084748e-1 4.413165346705e-1 5.074282080518e-1 1.759032376730e-1 5.074909724605e-1 4.806204969173e-2 3.286541152630e-2 2.230131698934e-3 3.470436573923e-2 4.657310875006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995977468472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776349264750e-1 5.189690353304e-1 4.369152906551e-1 7.593557698835e-1 4.431601150391e-1 5.136544137261e-1 1.733032090273e-1 5.098495295917e-1 4.779427332082e-2 3.332458397836e-2 1.737322541810e-3 3.282355058825e-2 4.745544831461e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000386542259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222792172151e0 3.968469262078e-1 1.187414842050e0 1.127195152892e0 1.877021505456e0 1.369082366390e-1 7.619892884037e-2 -7.140289735886e-2 5.163725908787e-3 1.717186940610e-2 1.202344933579e-2 9.700528689471e-3 3.352102040927e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984937910020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200642352467e0 4.086774668667e-1 1.691802212816e0 1.126253368186e0 1.348899769426e0 -1.106269114762e-2 7.744977938470e-2 9.440649007119e-2 3.989225222660e-3 1.137998883788e-2 1.274914539301e-2 1.496907670555e-2 4.781725790601e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982238425381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200218956465e0 4.090107887548e-1 1.688285760729e0 1.123925351969e0 1.350257003917e0 -9.554719751036e-3 7.769426015121e-2 9.439004896061e-2 3.976036201296e-3 1.145433347198e-2 1.280878164607e-2 1.497665750870e-2 4.795165357317e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.034109238888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.287132709953e0 3.621962689802e-1 1.241245850576e0 1.111877772946e0 1.901161993431e0 1.043650676261e-1 6.794140271225e-2 -8.592673216122e-2 4.846464818701e-3 1.641317067794e-2 1.077778443300e-2 9.178598208831e-3 2.898886687179e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996620199620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230887112190e0 3.919451356049e-1 1.695069036811e0 1.147974059011e0 1.339306846065e0 -1.506361606669e-2 7.186767417987e-2 8.763217256778e-2 4.167784976980e-3 1.099184061577e-2 1.238278520215e-2 1.461554475783e-2 4.843823704700e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987097872555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208651024597e0 4.037393374256e-1 1.671178399688e0 1.145283839775e0 1.351723936793e0 -8.868185811455e-3 7.335057185065e-2 9.423867497911e-2 4.230737046153e-3 1.156077409592e-2 1.256587888855e-2 1.463433161726e-2 4.808551609273e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989554848798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224107358750e0 3.968791473438e-1 1.167832913496e0 1.135914186943e0 1.867522811784e0 1.402780340916e-1 7.608998687216e-2 -6.598292087382e-2 4.876879062146e-3 1.675912705077e-2 1.245345757129e-2 9.243973236659e-3 3.579893470276e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.016329821876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.254876031861e0 3.811396137453e-1 1.685635326327e0 1.117409426683e0 1.417697704459e0 -1.841657023716e-2 7.058734074469e-2 6.106412281644e-2 3.507610182602e-3 1.110353488407e-2 1.171503310149e-2 1.528410024586e-2 4.726547061941e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978200605748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207316569231e0 4.061123849515e-1 1.182901004174e0 1.102291353477e0 1.851987180819e0 1.565097267143e-1 8.125650448967e-2 -5.888182831550e-2 5.274911891357e-3 1.675421089190e-2 1.353429437843e-2 9.400636873719e-3 3.743656171650e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.013336936329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.259324422292e0 3.793461421043e-1 1.677263379211e0 1.108164183030e0 1.420427548412e0 -1.657900422219e-2 7.666568140642e-2 6.163706140683e-2 3.754138420735e-3 1.129497659535e-2 1.168383542288e-2 1.539022222582e-2 4.964350024165e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976648836239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200710611104e0 4.101783488424e-1 1.691390874593e0 1.106439225582e0 1.353609503608e0 -8.559743417561e-3 8.118364714783e-2 9.348789542014e-2 3.965377651233e-3 1.142288119494e-2 1.264014030437e-2 1.535900789770e-2 4.821066311052e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983373693673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203653546087e0 4.076863298212e-1 1.700174946786e0 1.113281189718e0 1.349471771234e0 -1.200947204978e-2 7.659475596916e-2 9.683841683344e-2 3.919757710321e-3 1.129027947287e-2 1.293676749849e-2 1.494065478881e-2 4.594749804152e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966921020585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187474153648e0 4.166623181455e-1 1.679393366121e0 1.108993403762e0 1.335507538396e0 -2.954181485317e-3 8.393433312293e-2 1.083926703174e-1 4.352748462963e-3 1.150622878840e-2 1.334287213265e-2 1.525127983034e-2 5.064289343144e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966923041241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193015883986e0 4.147778486839e-1 1.685134611152e0 1.110610012213e0 1.325167483718e0 -3.135666473005e-3 8.441591952432e-2 1.078256752265e-1 4.130838469042e-3 1.144717619493e-2 1.337028468470e-2 1.527281425114e-2 4.890159610896e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004145195501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.246022655969e0 3.849051610908e-1 1.697958482045e0 1.132470916692e0 1.364104210133e0 -1.766609364301e-2 7.290525713107e-2 7.752298690205e-2 3.775901183169e-3 1.095055122123e-2 1.212685157454e-2 1.448038057373e-2 4.587934629954e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001516170206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243027942106e0 3.863557053302e-1 1.204591848278e0 1.117661464074e0 1.866049720801e0 1.318937084987e-1 7.416180654944e-2 -6.838082646468e-2 5.056658860756e-3 1.628791327946e-2 1.217178457541e-2 9.118375154211e-3 3.520069164039e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.168901057583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.434000924379e0 2.629386251123e-1 1.552833008295e0 1.167842951569e0 1.894722878671e0 -7.574615285515e-2 4.065207613134e-2 -1.413324530010e-1 1.978067802497e-3 1.163786306056e-2 1.014123904006e-2 8.020250875577e-3 1.211778501982e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980520467922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205461339993e0 4.070046565438e-1 1.689426886779e0 1.113989196610e0 1.351311759246e0 -8.977339323159e-3 7.723261968409e-2 9.695383096916e-2 4.181950220783e-3 1.138073741525e-2 1.290050947588e-2 1.493089076621e-2 4.723429541551e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.193463771897e-2" y3="-2.329470489305e-2" z3="8.805071687671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187942395211e0" y3="6.850827244648e-1" z3="8.239550498181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169874827386e0" y3="2.117042636933e0" z3="-1.750209326080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.338427334379e-2" y3="2.883504371149e0" z3="1.074710346826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509665276916e0" y3="-1.037494914398e-2" z3="1.265598323739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269400353704e0" y3="6.809442820106e-1" z3="-1.456778815141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279689093201e0" y3="2.173304137331e0" z3="-5.405252795602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514428252796e0" y3="2.860257550326e0" z3="2.482023497273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957513949459e0" y3="-6.943623156806e-3" z3="1.461230221875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718317991592e0" y3="7.062212476569e-1" z3="1.496939350798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696299334564e0" y3="2.126280603235e0" z3="1.791622017832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921672594070e0" y3="2.865764828013e0" z3="-5.632684964454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384421260120e0" y3="-2.846751858914e-2" z3="4.052998831273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191951397929e0" y3="6.680967560594e-1" z3="7.629721619134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210690889385e0" y3="2.111213594638e0" z3="-1.703283142444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431346080263e0" y3="2.855191814626e0" z3="1.123903864233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875121342452e0" y3="-2.133086536778e-2" z3="1.469719121479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642985291547e0" y3="7.095120123008e-1" z3="-2.336098673506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638895139439e0" y3="2.142963673286e0" z3="1.723216155725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851701268064e0" y3="2.845767890961e0" z3="3.562503182751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229801401866e1" y3="-2.470338852209e-2" z3="2.142560796042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106851957202e1" y3="6.902995541740e-1" z3="2.605156029949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106728892279e1" y3="2.133206705829e0" z3="3.204265259417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226428785277e1" y3="2.861623597121e0" z3="2.271090416396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472476040030e1" y3="9.669636856985e-3" z3="3.629589869110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352052989678e1" y3="6.827246501385e-1" z3="1.523010116428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349345796705e1" y3="2.132696559554e0" z3="-6.930601692744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476424544822e1" y3="2.887295355205e0" z3="-3.997939084479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724735029745e1" y3="-2.312061900428e-3" z3="-2.152304069132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594628768451e1" y3="7.625517253658e-1" z3="-1.982981401846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599933487818e1" y3="2.169403863293e0" z3="1.438653439956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719883510695e1" y3="2.838802325931e0" z3="2.291533228976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661017552e1" y3="1.592258687789e-2" z3="1.194173546523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846622353829e1" y3="7.339790207220e-1" z3="8.872369296792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842039543651e1" y3="2.115294735226e0" z3="1.636909214083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964336117174e1" y3="2.856299888664e0" z3="-9.200244337693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851378179384e-2" y3="4.250277184114e0" z3="2.023679323307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228638184190e0" y3="4.964226383926e0" z3="2.027445729952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230192438905e0" y3="6.396647022420e0" z3="2.503872491035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.227527650122e-4" y3="7.096779063682e0" z3="2.284182793550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493825774748e0" y3="4.271311158461e0" z3="3.208513888886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259417614565e0" y3="4.978335046267e0" z3="2.703640574452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237448802570e0" y3="6.378593973132e0" z3="2.634854157518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470911626182e0" y3="7.111468142136e0" z3="2.901815891536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940333588740e0" y3="4.280673883759e0" z3="2.410899392095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724131576557e0" y3="4.974855152896e0" z3="3.504285312266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722043530420e0" y3="6.399169885250e0" z3="2.928196184194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927912527589e0" y3="7.076824551304e0" z3="1.265208994901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400512616201e0" y3="4.242427781911e0" z3="2.170975608635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164457830097e0" y3="4.954738122066e0" z3="2.329312612600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157773010411e0" y3="6.382641392663e0" z3="1.901366376945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386506917498e0" y3="7.054150989633e0" z3="1.046722251289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844210959004e0" y3="4.249502242104e0" z3="3.625679103313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612750691845e0" y3="4.951903650575e0" z3="3.003541049787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605795551601e0" y3="6.363010191226e0" z3="2.042452046271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835864764685e0" y3="7.061475351746e0" z3="1.542845522902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227796472729e1" y3="4.258889473586e0" z3="2.815016656874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106105419986e1" y3="4.971942104466e0" z3="3.423301587934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104402698944e1" y3="6.392900596037e0" z3="2.642468072200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228989191338e1" y3="7.112717156094e0" z3="2.733732426822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474782920106e1" y3="4.318888978704e0" z3="2.252166369104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352785367382e1" y3="4.992879752578e0" z3="2.754250474311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352638974885e1" y3="6.400199567252e0" z3="3.388458400351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476331630675e1" y3="7.097492418745e0" z3="3.252629842507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722218497242e1" y3="4.273681493278e0" z3="1.912787068703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598705627403e1" y3="4.994940458978e0" z3="2.080107377434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596930998180e1" y3="6.399862936340e0" z3="1.938712906531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717557377770e1" y3="7.138384784478e0" z3="-1.117048889801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966424121362e1" y3="4.286949476427e0" z3="1.700604995135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842947908929e1" y3="4.957206321075e0" z3="1.325044108511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846681828845e1" y3="6.386888117587e0" z3="-1.226520121845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968757265147e1" y3="7.113484674303e0" z3="1.701168199580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.962108549176e-2" y3="8.492183467388e0" z3="1.290932193007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225467880960e0" y3="9.219503962803e0" z3="1.732671841828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233405031114e0" y3="1.065473125182e1" z3="1.790585085543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.809466682539e-2" y3="1.137039351849e1" z3="8.432744390254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455779898099e0" y3="8.482121668340e0" z3="1.741574878978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216560816175e0" y3="9.186696157534e0" z3="-8.290393263762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240593119722e0" y3="1.067379418729e1" z3="-1.467969831765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481959583433e0" y3="1.136523214869e1" z3="1.978910787207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901807549110e0" y3="8.482344714339e0" z3="-2.141950373110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651884680168e0" y3="9.247678268533e0" z3="-7.632828558510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689579402780e0" y3="1.066835881579e1" z3="2.045546401649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913347749946e0" y3="1.135709627523e1" z3="2.459631815827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404604941862e0" y3="8.481646312577e0" z3="-1.602990354590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153801577498e0" y3="9.243410123734e0" z3="-2.717197117839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138660436603e0" y3="1.066109526357e1" z3="8.002806777849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.352885054512e0" y3="1.133820701376e1" z3="1.894926720234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821669428454e0" y3="8.489335495152e0" z3="-1.252016962524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602259600571e0" y3="9.237793545431e0" z3="1.119036592339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589426019406e0" y3="1.060478290652e1" z3="1.774085547361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840327095455e0" y3="1.132603839907e1" z3="2.231607008227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231025537787e1" y3="8.482973732265e0" z3="1.175052241110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110188739680e1" y3="9.230124372547e0" z3="-1.899808753719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107571631462e1" y3="1.065583245869e1" z3="9.755483197448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227787597185e1" y3="1.135165588955e1" z3="1.197039121937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479102603602e1" y3="8.512562444468e0" z3="2.177015811287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355874420956e1" y3="9.173386622676e0" z3="-9.269469607783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354538185893e1" y3="1.068896866195e1" z3="-1.730894877125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479153734494e1" y3="1.140446999348e1" z3="6.692989053586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721542869966e1" y3="8.562415909824e0" z3="1.840827482892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598289942879e1" y3="9.251122498682e0" z3="2.069980012166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599283058438e1" y3="1.069038401687e1" z3="1.203981594128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723184700627e1" y3="1.137171924844e1" z3="9.331256271721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965683057127e1" y3="8.521204826516e0" z3="2.049949511088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842602476928e1" y3="9.251452915472e0" z3="2.343097893661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842625833667e1" y3="1.067479883348e1" z3="2.396512311320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967329005070e1" y3="1.136656751145e1" z3="2.462757910344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852894169465e-3" y3="1.276501710634e1" z3="9.669953786191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200001552511e0" y3="1.349149285496e1" z3="2.061005788748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215210097423e0" y3="1.490533817678e1" z3="1.049157473068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.967953262241e-3" y3="1.560227592270e1" z3="-2.684543741346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495302386722e0" y3="1.276359205809e1" z3="2.242945687246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263980903534e0" y3="1.343717491854e1" z3="-1.299662456311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280406038558e0" y3="1.491604516540e1" z3="-2.419740010749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490524289631e0" y3="1.561767227900e1" z3="1.519621386486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913805758648e0" y3="1.277075884045e1" z3="3.448322518171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696084225302e0" y3="1.347931535464e1" z3="3.222060546118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693349222825e0" y3="1.492382014510e1" z3="2.947325740006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925831555556e0" y3="1.561405809431e1" z3="2.768441050031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359531393464e0" y3="1.274884334463e1" z3="3.213692684557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147039529473e0" y3="1.347455175190e1" z3="3.387839540052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149459896028e0" y3="1.488792223650e1" z3="2.923655071826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372408510038e0" y3="1.555855488936e1" z3="2.042365025637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845512578529e0" y3="1.272755334264e1" z3="2.988554309858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586780770307e0" y3="1.344677514355e1" z3="3.251875230994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.576950485958e0" y3="1.485138467125e1" z3="2.352126494864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822002447120e0" y3="1.555102640090e1" z3="-1.287320358897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230508606648e1" y3="1.274118424582e1" z3="2.792075425259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106374024955e1" y3="1.341852377699e1" z3="3.154887887296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107871345222e1" y3="1.482714024382e1" z3="-2.754864092276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232774549267e1" y3="1.556336299373e1" z3="1.145918871132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473939517055e1" y3="1.280694010364e1" z3="1.037396956397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353361046874e1" y3="1.348059682436e1" z3="2.173712184203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353524713953e1" y3="1.490804556985e1" z3="2.247793295736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477196347979e1" y3="1.565771350667e1" z3="2.719572896690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725448120401e1" y3="1.281812607304e1" z3="-1.266442461266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596148288882e1" y3="1.357319891900e1" z3="-5.809876206555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599263117129e1" y3="1.497248476406e1" z3="3.169193738833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722846085103e1" y3="1.563625803874e1" z3="3.020752702923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968476902006e1" y3="1.279093062637e1" z3="2.723896349518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848776118388e1" y3="1.352090996957e1" z3="2.263722706113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846786113089e1" y3="1.491546046525e1" z3="2.690509652004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969187836015e1" y3="1.561627933168e1" z3="2.010667443898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613980084008e-3" y3="1.707588008739e1" z3="-2.192918774909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239802975700e0" y3="1.776665482010e1" z3="1.053168694923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217314609353e0" y3="1.917365864338e1" z3="1.469380587534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.197992418889e-2" y3="1.986528209591e1" z3="1.176989338060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483426336589e0" y3="1.702942090320e1" z3="1.977757272562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276345878945e0" y3="1.775672176646e1" z3="5.160040335826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262390507114e0" y3="1.914535854640e1" z3="1.059664088665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504712008003e0" y3="1.985219646008e1" z3="1.689866772203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915216789159e0" y3="1.700865581835e1" z3="1.553737022049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719275902039e0" y3="1.772486644220e1" z3="2.315666065599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721312282545e0" y3="1.914855615861e1" z3="1.808139007087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954358680007e0" y3="1.985395998336e1" z3="1.167483940349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427734453657e0" y3="1.697229122003e1" z3="-1.801516260312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136188663969e0" y3="1.771883226838e1" z3="-2.210492997837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165877095693e0" y3="1.916272710271e1" z3="-5.119718696970e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389507043053e0" y3="1.983744680454e1" z3="7.813116388044e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852572765943e0" y3="1.701357829595e1" z3="-7.429551856264e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652602128697e0" y3="1.772487333564e1" z3="-3.420226493122e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638505149455e0" y3="1.912294650830e1" z3="8.865199562574e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857319698441e0" y3="1.982782428757e1" z3="9.393415913219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229672871217e1" y3="1.697158223867e1" z3="-2.174787301416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105130874319e1" y3="1.770500918752e1" z3="8.118288379427e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107523423867e1" y3="1.911419539992e1" z3="7.647497336954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230660352880e1" y3="1.983929423993e1" z3="8.420848349600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479247650650e1" y3="1.703662269814e1" z3="1.333509570608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357623599233e1" y3="1.774002231426e1" z3="-2.279647712991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353814610692e1" y3="1.917813838718e1" z3="-1.267440262968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475433575539e1" y3="1.987584407550e1" z3="1.320959700273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723582949594e1" y3="1.704390253344e1" z3="2.774807055765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600904923849e1" y3="1.774267827624e1" z3="1.826333956735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600501925535e1" y3="1.916472577477e1" z3="4.235668340770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721564299137e1" y3="1.983931275589e1" z3="1.696447936352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969128683109e1" y3="1.704940645948e1" z3="1.782727758099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845632101640e1" y3="1.774556109568e1" z3="2.222682779537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844414132873e1" y3="1.915471806542e1" z3="1.373531028202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966961257777e1" y3="1.986800201578e1" z3="1.402992995066e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.516932014829e-2" y3="1.639046980876e1" z3="-1.496318703056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.744553095919e0" y3="1.725100101130e1" z3="-1.441404659841e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293540257827e1" y3="1.728877722978e1" z3="-1.456162075638e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388271312454e0" y3="1.411710755614e1" z3="-1.459577982920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043651612885e1" y3="1.505645908365e1" z3="-1.350850090608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664982716680e1" y3="1.330002108562e1" z3="-1.335298716831e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303579115761e0" y3="9.925067844275e0" z3="-1.380524717873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.838098467563e0" y3="8.868414514484e0" z3="-1.478691875801e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356474711400e1" y3="9.893651897120e0" z3="-1.383937776276e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131183826559e0" y3="8.869998356489e0" z3="-1.408832491599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043714214550e1" y3="8.861639331396e0" z3="-1.414053936287e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783184478193e1" y3="6.781711479278e0" z3="-1.371715512176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867700704727e0" y3="2.508394490387e0" z3="-1.379925690092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505010709240e0" y3="2.518193551057e0" z3="-1.355719303625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.412083950071e1" y3="2.511345216789e0" z3="-1.334399747423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290909471597e0" y3="1.456330146749e0" z3="-1.375919394228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.718782918550e0" y3="1.069498244229e0" z3="-1.569929283501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661285754496e1" y3="4.455337159672e-1" z3="-1.456928968443e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0233,.0881;-1.1879,.6851,.0824;-1.1699,2.117,-.175;.0334,2.8835,.1075;2.5097,-.0104,.1266;1.2694,.6809,-.1457;1.2797,2.1733,-.0541;2.5144,2.8603,.2482;4.9575,-.0069,.1461;3.7183,.7062,.1497;3.6963,2.1263,.1792;4.9217,2.8658,-.0563;7.3844,-.0285,.0405;6.192,.6681,.0763;6.2107,2.1112,-.1703;7.4313,2.8552,.1124;9.8751,-.0213,.147;8.643,.7095,-.2336;8.6389,2.143,.1723;9.8517,2.8458,.3563;12.298,-.0247,.2143;11.0685,.6903,.2605;11.0673,2.1332,.3204;12.2643,2.8616,.2271;14.7248,.0097,.0363;13.5205,.6827,.1523;13.4935,2.1327,-.0693;14.7642,2.8873,-.04;17.2474,-.0023,-.2152;15.9463,.7626,-.1983;15.9993,2.1694,.1439;17.1988,2.8388,.2292;19.6866,.0159,.1194;18.4662,.734,.0887;18.4204,2.1153,.1637;19.6434,2.8563,-.092;.0185,4.2503,.2024;-1.2286,4.9642,.2027;-1.2302,6.3966,.2504;-.0003,7.0968,.2284;2.4938,4.2713,.3209;1.2594,4.9783,.2704;1.2374,6.3786,.2635;2.4709,7.1115,.2902;4.9403,4.2807,.2411;3.7241,4.9749,.3504;3.722,6.3992,.2928;4.9279,7.0768,.1265;7.4005,4.2424,.2171;6.1645,4.9547,.2329;6.1578,6.3826,.1901;7.3865,7.0542,.1047;9.8442,4.2495,.3626;8.6128,4.9519,.3004;8.6058,6.363,.2042;9.8359,7.0615,.1543;12.278,4.2589,.2815;11.0611,4.9719,.3423;11.044,6.3929,.2642;12.2899,7.1127,.2734;14.7478,4.3189,.2252;13.5279,4.9929,.2754;13.5264,6.4002,.3388;14.7633,7.0975,.3253;17.2222,4.2737,.1913;15.9871,4.9949,.208;15.9693,6.3999,.1939;17.1756,7.1384,-.1117;19.6642,4.2869,.1701;18.4295,4.9572,.1325;18.4668,6.3869,-.1227;19.6876,7.1135,.1701;-.0296,8.4922,.1291;-1.2255,9.2195,.1733;-1.2334,10.6547,.1791;-.0181,11.3704,.0843;2.4558,8.4821,.1742;1.2166,9.1867,-.0829;1.2406,10.6738,-.1468;2.482,11.3652,.1979;4.9018,8.4823,-.2142;3.6519,9.2477,-.0763;3.6896,10.6684,.2046;4.9133,11.3571,.246;7.4046,8.4816,-.1603;6.1538,9.2434,-.2717;6.1387,10.6611,.08;7.3529,11.3382,.1895;9.8217,8.4893,-.1252;8.6023,9.2378,.1119;8.5894,10.6048,.1774;9.8403,11.326,.2232;12.3103,8.483,.1175;11.1019,9.2301,-.19;11.0757,10.6558,.0976;12.2779,11.3517,.1197;14.791,8.5126,.2177;13.5587,9.1734,-.0927;13.5454,10.689,-.1731;14.7915,11.4045,.0669;17.2154,8.5624,.1841;15.9829,9.2511,.207;15.9928,10.6904,.1204;17.2318,11.3717,.0933;19.6568,8.5212,.205;18.426,9.2515,.2343;18.4263,10.6748,.2397;19.6733,11.3666,.2463;.0019,12.765,.0967;-1.2,13.4915,.2061;-1.2152,14.9053,.1049;-.004,15.6023,-.2685;2.4953,12.7636,.2243;1.264,13.4372,-.13;1.2804,14.916,-.242;2.4905,15.6177,.152;4.9138,12.7708,.3448;3.6961,13.4793,.3222;3.6933,14.9238,.2947;4.9258,15.6141,.2768;7.3595,12.7488,.3214;6.147,13.4746,.3388;6.1495,14.8879,.2924;7.3724,15.5586,.2042;9.8455,12.7276,.2989;8.5868,13.4468,.3252;8.577,14.8514,.2352;9.822,15.551,-.1287;12.3051,12.7412,.2792;11.0637,13.4185,.3155;11.0787,14.8271,-.0275;12.3277,15.5634,.1146;14.7394,12.8069,.1037;13.5336,13.4806,.2174;13.5352,14.908,.2248;14.772,15.6577,.272;17.2545,12.8181,-.1266;15.9615,13.5732,-.0581;15.9926,14.9725,.3169;17.2285,15.6363,.3021;19.6848,12.7909,.2724;18.4878,13.5209,.2264;18.4679,14.9155,.2691;19.6919,15.6163,.2011;.0086,17.0759,-.2193;-1.2398,17.7667,.1053;-1.2173,19.1737,.1469;.022,19.8653,.1177;2.4834,17.0294,.1978;1.2763,17.7567,.0516;1.2624,19.1454,.106;2.5047,19.8522,.169;4.9152,17.0087,.1554;3.7193,17.7249,.2316;3.7213,19.1486,.1808;4.9544,19.854,.1167;7.4277,16.9723,-.1802;6.1362,17.7188,-.221;6.1659,19.1627,-.0051;7.3895,19.8374,.0078;9.8526,17.0136,-.0074;8.6526,17.7249,-.0003;8.6385,19.1229,.0089;9.8573,19.8278,.0939;12.2967,16.9716,-.2175;11.0513,17.705,.0081;11.0752,19.1142,.0765;12.3066,19.8393,.0842;14.7925,17.0366,.1334;13.5762,17.74,-.228;13.5381,19.1781,-.0127;14.7543,19.8758,.0132;17.2358,17.0439,.2775;16.009,17.7427,.1826;16.005,19.1647,.0424;17.2156,19.8393,.017;19.6913,17.0494,.1783;18.4563,17.7456,.2223;18.4441,19.1547,.1374;19.6696,19.868,.1403;-.0852,16.3905,-1.4963;6.7446,17.251,-1.4414;12.9354,17.2888,-1.4562;1.3883,14.1171,-1.4596;10.4365,15.0565,-1.3509;16.6498,13.3,-1.3353;1.3036,9.9251,-1.3805;6.8381,8.8684,-1.4787;13.5647,9.8937,-1.3839;4.1312,8.87,-1.4088;10.4371,8.8616,-1.4141;17.8318,6.7817,-1.3717;-1.8677,2.5084,-1.3799;5.505,2.5182,-1.3557;14.1208,2.5113,-1.3344;1.2909,1.4563,-1.3759;8.7188,1.0695,-1.5699;16.6129,.4455,-1.4569;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="64">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.193463771897e-2" y3="-2.329470489305e-2" z3="8.805071687671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187942395211e0" y3="6.850827244648e-1" z3="8.239550498181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169874827386e0" y3="2.117042636933e0" z3="-1.750209326080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.338427334379e-2" y3="2.883504371149e0" z3="1.074710346826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509665276916e0" y3="-1.037494914398e-2" z3="1.265598323739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269400353704e0" y3="6.809442820106e-1" z3="-1.456778815141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279689093201e0" y3="2.173304137331e0" z3="-5.405252795602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514428252796e0" y3="2.860257550326e0" z3="2.482023497273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957513949459e0" y3="-6.943623156806e-3" z3="1.461230221875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718317991592e0" y3="7.062212476569e-1" z3="1.496939350798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696299334564e0" y3="2.126280603235e0" z3="1.791622017832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921672594070e0" y3="2.865764828013e0" z3="-5.632684964454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384421260120e0" y3="-2.846751858914e-2" z3="4.052998831273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191951397929e0" y3="6.680967560594e-1" z3="7.629721619134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210690889385e0" y3="2.111213594638e0" z3="-1.703283142444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.431346080263e0" y3="2.855191814626e0" z3="1.123903864233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875121342452e0" y3="-2.133086536778e-2" z3="1.469719121479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642985291547e0" y3="7.095120123008e-1" z3="-2.336098673506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638895139439e0" y3="2.142963673286e0" z3="1.723216155725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851701268064e0" y3="2.845767890961e0" z3="3.562503182751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229801401866e1" y3="-2.470338852209e-2" z3="2.142560796042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106851957202e1" y3="6.902995541740e-1" z3="2.605156029949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106728892279e1" y3="2.133206705829e0" z3="3.204265259417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226428785277e1" y3="2.861623597121e0" z3="2.271090416396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472476040030e1" y3="9.669636856985e-3" z3="3.629589869110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352052989678e1" y3="6.827246501385e-1" z3="1.523010116428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349345796705e1" y3="2.132696559554e0" z3="-6.930601692744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476424544822e1" y3="2.887295355205e0" z3="-3.997939084479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724735029745e1" y3="-2.312061900428e-3" z3="-2.152304069132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594628768451e1" y3="7.625517253658e-1" z3="-1.982981401846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599933487818e1" y3="2.169403863293e0" z3="1.438653439956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719883510695e1" y3="2.838802325931e0" z3="2.291533228976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661017552e1" y3="1.592258687789e-2" z3="1.194173546523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846622353829e1" y3="7.339790207220e-1" z3="8.872369296792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842039543651e1" y3="2.115294735226e0" z3="1.636909214083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964336117174e1" y3="2.856299888664e0" z3="-9.200244337693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.851378179384e-2" y3="4.250277184114e0" z3="2.023679323307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228638184190e0" y3="4.964226383926e0" z3="2.027445729952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230192438905e0" y3="6.396647022420e0" z3="2.503872491035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.227527650122e-4" y3="7.096779063682e0" z3="2.284182793550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493825774748e0" y3="4.271311158461e0" z3="3.208513888886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259417614565e0" y3="4.978335046267e0" z3="2.703640574452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237448802570e0" y3="6.378593973132e0" z3="2.634854157518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470911626182e0" y3="7.111468142136e0" z3="2.901815891536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940333588740e0" y3="4.280673883759e0" z3="2.410899392095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724131576557e0" y3="4.974855152896e0" z3="3.504285312266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722043530420e0" y3="6.399169885250e0" z3="2.928196184194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927912527589e0" y3="7.076824551304e0" z3="1.265208994901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400512616201e0" y3="4.242427781911e0" z3="2.170975608635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164457830097e0" y3="4.954738122066e0" z3="2.329312612600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157773010411e0" y3="6.382641392663e0" z3="1.901366376945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386506917498e0" y3="7.054150989633e0" z3="1.046722251289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844210959004e0" y3="4.249502242104e0" z3="3.625679103313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612750691845e0" y3="4.951903650575e0" z3="3.003541049787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605795551601e0" y3="6.363010191226e0" z3="2.042452046271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835864764685e0" y3="7.061475351746e0" z3="1.542845522902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227796472729e1" y3="4.258889473586e0" z3="2.815016656874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106105419986e1" y3="4.971942104466e0" z3="3.423301587934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104402698944e1" y3="6.392900596037e0" z3="2.642468072200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228989191338e1" y3="7.112717156094e0" z3="2.733732426822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474782920106e1" y3="4.318888978704e0" z3="2.252166369104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352785367382e1" y3="4.992879752578e0" z3="2.754250474311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352638974885e1" y3="6.400199567252e0" z3="3.388458400351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476331630675e1" y3="7.097492418745e0" z3="3.252629842507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722218497242e1" y3="4.273681493278e0" z3="1.912787068703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598705627403e1" y3="4.994940458978e0" z3="2.080107377434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596930998180e1" y3="6.399862936340e0" z3="1.938712906531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717557377770e1" y3="7.138384784478e0" z3="-1.117048889801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966424121362e1" y3="4.286949476427e0" z3="1.700604995135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842947908929e1" y3="4.957206321075e0" z3="1.325044108511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846681828845e1" y3="6.386888117587e0" z3="-1.226520121845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968757265147e1" y3="7.113484674303e0" z3="1.701168199580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.962108549176e-2" y3="8.492183467388e0" z3="1.290932193007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225467880960e0" y3="9.219503962803e0" z3="1.732671841828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233405031114e0" y3="1.065473125182e1" z3="1.790585085543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.809466682539e-2" y3="1.137039351849e1" z3="8.432744390254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455779898099e0" y3="8.482121668340e0" z3="1.741574878978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216560816175e0" y3="9.186696157534e0" z3="-8.290393263762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240593119722e0" y3="1.067379418729e1" z3="-1.467969831765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481959583433e0" y3="1.136523214869e1" z3="1.978910787207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901807549110e0" y3="8.482344714339e0" z3="-2.141950373110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651884680168e0" y3="9.247678268533e0" z3="-7.632828558510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689579402780e0" y3="1.066835881579e1" z3="2.045546401649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913347749946e0" y3="1.135709627523e1" z3="2.459631815827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404604941862e0" y3="8.481646312577e0" z3="-1.602990354590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153801577498e0" y3="9.243410123734e0" z3="-2.717197117839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138660436603e0" y3="1.066109526357e1" z3="8.002806777849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.352885054512e0" y3="1.133820701376e1" z3="1.894926720234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821669428454e0" y3="8.489335495152e0" z3="-1.252016962524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602259600571e0" y3="9.237793545431e0" z3="1.119036592339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589426019406e0" y3="1.060478290652e1" z3="1.774085547361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840327095455e0" y3="1.132603839907e1" z3="2.231607008227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231025537787e1" y3="8.482973732265e0" z3="1.175052241110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110188739680e1" y3="9.230124372547e0" z3="-1.899808753719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107571631462e1" y3="1.065583245869e1" z3="9.755483197448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227787597185e1" y3="1.135165588955e1" z3="1.197039121937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479102603602e1" y3="8.512562444468e0" z3="2.177015811287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355874420956e1" y3="9.173386622676e0" z3="-9.269469607783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354538185893e1" y3="1.068896866195e1" z3="-1.730894877125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479153734494e1" y3="1.140446999348e1" z3="6.692989053586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721542869966e1" y3="8.562415909824e0" z3="1.840827482892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598289942879e1" y3="9.251122498682e0" z3="2.069980012166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599283058438e1" y3="1.069038401687e1" z3="1.203981594128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723184700627e1" y3="1.137171924844e1" z3="9.331256271721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965683057127e1" y3="8.521204826516e0" z3="2.049949511088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842602476928e1" y3="9.251452915472e0" z3="2.343097893661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842625833667e1" y3="1.067479883348e1" z3="2.396512311320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967329005070e1" y3="1.136656751145e1" z3="2.462757910344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.852894169465e-3" y3="1.276501710634e1" z3="9.669953786191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200001552511e0" y3="1.349149285496e1" z3="2.061005788748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215210097423e0" y3="1.490533817678e1" z3="1.049157473068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.967953262241e-3" y3="1.560227592270e1" z3="-2.684543741346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495302386722e0" y3="1.276359205809e1" z3="2.242945687246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263980903534e0" y3="1.343717491854e1" z3="-1.299662456311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280406038558e0" y3="1.491604516540e1" z3="-2.419740010749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490524289631e0" y3="1.561767227900e1" z3="1.519621386486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913805758648e0" y3="1.277075884045e1" z3="3.448322518171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696084225302e0" y3="1.347931535464e1" z3="3.222060546118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693349222825e0" y3="1.492382014510e1" z3="2.947325740006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925831555556e0" y3="1.561405809431e1" z3="2.768441050031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359531393464e0" y3="1.274884334463e1" z3="3.213692684557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147039529473e0" y3="1.347455175190e1" z3="3.387839540052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149459896028e0" y3="1.488792223650e1" z3="2.923655071826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372408510038e0" y3="1.555855488936e1" z3="2.042365025637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845512578529e0" y3="1.272755334264e1" z3="2.988554309858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586780770307e0" y3="1.344677514355e1" z3="3.251875230994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.576950485958e0" y3="1.485138467125e1" z3="2.352126494864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822002447120e0" y3="1.555102640090e1" z3="-1.287320358897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230508606648e1" y3="1.274118424582e1" z3="2.792075425259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106374024955e1" y3="1.341852377699e1" z3="3.154887887296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107871345222e1" y3="1.482714024382e1" z3="-2.754864092276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232774549267e1" y3="1.556336299373e1" z3="1.145918871132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473939517055e1" y3="1.280694010364e1" z3="1.037396956397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353361046874e1" y3="1.348059682436e1" z3="2.173712184203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353524713953e1" y3="1.490804556985e1" z3="2.247793295736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477196347979e1" y3="1.565771350667e1" z3="2.719572896690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725448120401e1" y3="1.281812607304e1" z3="-1.266442461266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596148288882e1" y3="1.357319891900e1" z3="-5.809876206555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599263117129e1" y3="1.497248476406e1" z3="3.169193738833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722846085103e1" y3="1.563625803874e1" z3="3.020752702923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968476902006e1" y3="1.279093062637e1" z3="2.723896349518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848776118388e1" y3="1.352090996957e1" z3="2.263722706113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846786113089e1" y3="1.491546046525e1" z3="2.690509652004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969187836015e1" y3="1.561627933168e1" z3="2.010667443898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613980084008e-3" y3="1.707588008739e1" z3="-2.192918774909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.239802975700e0" y3="1.776665482010e1" z3="1.053168694923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217314609353e0" y3="1.917365864338e1" z3="1.469380587534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.197992418889e-2" y3="1.986528209591e1" z3="1.176989338060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483426336589e0" y3="1.702942090320e1" z3="1.977757272562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276345878945e0" y3="1.775672176646e1" z3="5.160040335826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262390507114e0" y3="1.914535854640e1" z3="1.059664088665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504712008003e0" y3="1.985219646008e1" z3="1.689866772203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915216789159e0" y3="1.700865581835e1" z3="1.553737022049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719275902039e0" y3="1.772486644220e1" z3="2.315666065599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721312282545e0" y3="1.914855615861e1" z3="1.808139007087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954358680007e0" y3="1.985395998336e1" z3="1.167483940349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427734453657e0" y3="1.697229122003e1" z3="-1.801516260312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.136188663969e0" y3="1.771883226838e1" z3="-2.210492997837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165877095693e0" y3="1.916272710271e1" z3="-5.119718696970e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389507043053e0" y3="1.983744680454e1" z3="7.813116388044e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852572765943e0" y3="1.701357829595e1" z3="-7.429551856264e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652602128697e0" y3="1.772487333564e1" z3="-3.420226493122e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638505149455e0" y3="1.912294650830e1" z3="8.865199562574e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857319698441e0" y3="1.982782428757e1" z3="9.393415913219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229672871217e1" y3="1.697158223867e1" z3="-2.174787301416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105130874319e1" y3="1.770500918752e1" z3="8.118288379427e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107523423867e1" y3="1.911419539992e1" z3="7.647497336954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230660352880e1" y3="1.983929423993e1" z3="8.420848349600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479247650650e1" y3="1.703662269814e1" z3="1.333509570608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357623599233e1" y3="1.774002231426e1" z3="-2.279647712991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353814610692e1" y3="1.917813838718e1" z3="-1.267440262968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475433575539e1" y3="1.987584407550e1" z3="1.320959700273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723582949594e1" y3="1.704390253344e1" z3="2.774807055765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600904923849e1" y3="1.774267827624e1" z3="1.826333956735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600501925535e1" y3="1.916472577477e1" z3="4.235668340770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721564299137e1" y3="1.983931275589e1" z3="1.696447936352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969128683109e1" y3="1.704940645948e1" z3="1.782727758099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845632101640e1" y3="1.774556109568e1" z3="2.222682779537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844414132873e1" y3="1.915471806542e1" z3="1.373531028202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966961257777e1" y3="1.986800201578e1" z3="1.402992995066e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.516932014829e-2" y3="1.639046980876e1" z3="-1.496318703056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.744553095919e0" y3="1.725100101130e1" z3="-1.441404659841e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293540257827e1" y3="1.728877722978e1" z3="-1.456162075638e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388271312454e0" y3="1.411710755614e1" z3="-1.459577982920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043651612885e1" y3="1.505645908365e1" z3="-1.350850090608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664982716680e1" y3="1.330002108562e1" z3="-1.335298716831e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303579115761e0" y3="9.925067844275e0" z3="-1.380524717873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.838098467563e0" y3="8.868414514484e0" z3="-1.478691875801e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356474711400e1" y3="9.893651897120e0" z3="-1.383937776276e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131183826559e0" y3="8.869998356489e0" z3="-1.408832491599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043714214550e1" y3="8.861639331396e0" z3="-1.414053936287e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783184478193e1" y3="6.781711479278e0" z3="-1.371715512176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867700704727e0" y3="2.508394490387e0" z3="-1.379925690092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505010709240e0" y3="2.518193551057e0" z3="-1.355719303625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.412083950071e1" y3="2.511345216789e0" z3="-1.334399747423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290909471597e0" y3="1.456330146749e0" z3="-1.375919394228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.718782918550e0" y3="1.069498244229e0" z3="-1.569929283501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661285754496e1" y3="4.455337159672e-1" z3="-1.456928968443e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0233,.0881;-1.1879,.6851,.0824;-1.1699,2.117,-.175;.0334,2.8835,.1075;2.5097,-.0104,.1266;1.2694,.6809,-.1457;1.2797,2.1733,-.0541;2.5144,2.8603,.2482;4.9575,-.0069,.1461;3.7183,.7062,.1497;3.6963,2.1263,.1792;4.9217,2.8658,-.0563;7.3844,-.0285,.0405;6.192,.6681,.0763;6.2107,2.1112,-.1703;7.4313,2.8552,.1124;9.8751,-.0213,.147;8.643,.7095,-.2336;8.6389,2.143,.1723;9.8517,2.8458,.3563;12.298,-.0247,.2143;11.0685,.6903,.2605;11.0673,2.1332,.3204;12.2643,2.8616,.2271;14.7248,.0097,.0363;13.5205,.6827,.1523;13.4935,2.1327,-.0693;14.7642,2.8873,-.04;17.2474,-.0023,-.2152;15.9463,.7626,-.1983;15.9993,2.1694,.1439;17.1988,2.8388,.2292;19.6866,.0159,.1194;18.4662,.734,.0887;18.4204,2.1153,.1637;19.6434,2.8563,-.092;.0185,4.2503,.2024;-1.2286,4.9642,.2027;-1.2302,6.3966,.2504;-.0003,7.0968,.2284;2.4938,4.2713,.3209;1.2594,4.9783,.2704;1.2374,6.3786,.2635;2.4709,7.1115,.2902;4.9403,4.2807,.2411;3.7241,4.9749,.3504;3.722,6.3992,.2928;4.9279,7.0768,.1265;7.4005,4.2424,.2171;6.1645,4.9547,.2329;6.1578,6.3826,.1901;7.3865,7.0542,.1047;9.8442,4.2495,.3626;8.6128,4.9519,.3004;8.6058,6.363,.2042;9.8359,7.0615,.1543;12.278,4.2589,.2815;11.0611,4.9719,.3423;11.044,6.3929,.2642;12.2899,7.1127,.2734;14.7478,4.3189,.2252;13.5279,4.9929,.2754;13.5264,6.4002,.3388;14.7633,7.0975,.3253;17.2222,4.2737,.1913;15.9871,4.9949,.208;15.9693,6.3999,.1939;17.1756,7.1384,-.1117;19.6642,4.2869,.1701;18.4295,4.9572,.1325;18.4668,6.3869,-.1227;19.6876,7.1135,.1701;-.0296,8.4922,.1291;-1.2255,9.2195,.1733;-1.2334,10.6547,.1791;-.0181,11.3704,.0843;2.4558,8.4821,.1742;1.2166,9.1867,-.0829;1.2406,10.6738,-.1468;2.482,11.3652,.1979;4.9018,8.4823,-.2142;3.6519,9.2477,-.0763;3.6896,10.6684,.2046;4.9133,11.3571,.246;7.4046,8.4816,-.1603;6.1538,9.2434,-.2717;6.1387,10.6611,.08;7.3529,11.3382,.1895;9.8217,8.4893,-.1252;8.6023,9.2378,.1119;8.5894,10.6048,.1774;9.8403,11.326,.2232;12.3103,8.483,.1175;11.1019,9.2301,-.19;11.0757,10.6558,.0976;12.2779,11.3517,.1197;14.791,8.5126,.2177;13.5587,9.1734,-.0927;13.5454,10.689,-.1731;14.7915,11.4045,.0669;17.2154,8.5624,.1841;15.9829,9.2511,.207;15.9928,10.6904,.1204;17.2318,11.3717,.0933;19.6568,8.5212,.205;18.426,9.2515,.2343;18.4263,10.6748,.2397;19.6733,11.3666,.2463;.0019,12.765,.0967;-1.2,13.4915,.2061;-1.2152,14.9053,.1049;-.004,15.6023,-.2685;2.4953,12.7636,.2243;1.264,13.4372,-.13;1.2804,14.916,-.242;2.4905,15.6177,.152;4.9138,12.7708,.3448;3.6961,13.4793,.3222;3.6933,14.9238,.2947;4.9258,15.6141,.2768;7.3595,12.7488,.3214;6.147,13.4746,.3388;6.1495,14.8879,.2924;7.3724,15.5586,.2042;9.8455,12.7276,.2989;8.5868,13.4468,.3252;8.577,14.8514,.2352;9.822,15.551,-.1287;12.3051,12.7412,.2792;11.0637,13.4185,.3155;11.0787,14.8271,-.0275;12.3277,15.5634,.1146;14.7394,12.8069,.1037;13.5336,13.4806,.2174;13.5352,14.908,.2248;14.772,15.6577,.272;17.2545,12.8181,-.1266;15.9615,13.5732,-.0581;15.9926,14.9725,.3169;17.2285,15.6363,.3021;19.6848,12.7909,.2724;18.4878,13.5209,.2264;18.4679,14.9155,.2691;19.6919,15.6163,.2011;.0086,17.0759,-.2193;-1.2398,17.7667,.1053;-1.2173,19.1737,.1469;.022,19.8653,.1177;2.4834,17.0294,.1978;1.2763,17.7567,.0516;1.2624,19.1454,.106;2.5047,19.8522,.169;4.9152,17.0087,.1554;3.7193,17.7249,.2316;3.7213,19.1486,.1808;4.9544,19.854,.1167;7.4277,16.9723,-.1802;6.1362,17.7188,-.221;6.1659,19.1627,-.0051;7.3895,19.8374,.0078;9.8526,17.0136,-.0074;8.6526,17.7249,-.0003;8.6385,19.1229,.0089;9.8573,19.8278,.0939;12.2967,16.9716,-.2175;11.0513,17.705,.0081;11.0752,19.1142,.0765;12.3066,19.8393,.0842;14.7925,17.0366,.1334;13.5762,17.74,-.228;13.5381,19.1781,-.0127;14.7543,19.8758,.0132;17.2358,17.0439,.2775;16.009,17.7427,.1826;16.005,19.1647,.0424;17.2156,19.8393,.017;19.6913,17.0494,.1783;18.4563,17.7456,.2223;18.4441,19.1547,.1374;19.6696,19.868,.1403;-.0852,16.3905,-1.4963;6.7446,17.251,-1.4414;12.9354,17.2888,-1.4562;1.3883,14.1171,-1.4596;10.4365,15.0565,-1.3509;16.6498,13.3,-1.3353;1.3036,9.9251,-1.3805;6.8381,8.8684,-1.4787;13.5647,9.8937,-1.3839;4.1312,8.87,-1.4088;10.4371,8.8616,-1.4141;17.8318,6.7817,-1.3717;-1.8677,2.5084,-1.3799;5.505,2.5182,-1.3557;14.1208,2.5113,-1.3344;1.2909,1.4563,-1.3759;8.7188,1.0695,-1.5699;16.6129,.4455,-1.4569;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3943169</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0344326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0701804</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.5500499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.2469538</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0954919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7733808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5100302</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2317665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2823255</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6680217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2369714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1509610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6397280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2041359</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1126994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3191548</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1674298</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1211943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0467862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1439777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1105452</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0617177</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1900164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0999763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0056140</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1699462</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0982629</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0220387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1675516</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0973899</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0471171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1642362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0969839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0592461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1626475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0969593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0787157</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1629348</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0969613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0861524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1622301</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0969229</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0919400</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1623058</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0969444</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0958628</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1622871</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.093844</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.190235947514e-1 2.583541362661e-1 -4.242501193170e-2 -3.665710396324e-1 -1.405620443315e-1 -8.907034570348e-2 4.127443023917e-2 2.289405421914e-1 2.498550384449e-2 7.454285543989e-3 -4.182072234249e-1 -1.630010877965e-1 7.160400452718e-1 -1.087932935128e-1 1.829822028823e-2 -1.886163174706e-1 3.517082941814e-1 -1.093607226334e-1 -1.471119795518e-1 -1.303656434116e-1 -3.938517189034e-1 2.068308161888e-1 -3.530775891132e-1 -7.276912827654e-2 -1.246357190344e-2 3.703629865779e-1 -4.730779161428e-2 -2.885002681912e-1 -2.066173272367e-1 -6.536072196696e-2 -1.321805258377e-1 2.618343472881e-1 -3.263397473444e-2 -2.457236749435e-1 -3.141274421584e-1 4.976448205020e-3 3.784790413958e-2 7.903256379927e-2 1.155874631684e-1 -2.337170734020e-1 2.487773640098e-3 -1.545587513068e-1 1.652613879612e-1 7.166162856464e-2 2.500133087627e-2 1.299558212901e-1 -7.276216093456e-1 -1.242020262477e-4 3.631334427789e-1 6.436812401443e-2 
-1.986036150413e-2 2.822936567624e-2 -1.496869736511e-2 2.326375175624e-1 -5.727619878650e-1 -1.678571018144e-2 -9.522786609590e-2 2.007765200930e-1 -5.143721922360e-1 -1.270795501461e-1 2.180837325637e-1 4.149033603427e-1 1.060678283252e-1 -3.597974693086e-1 -3.117314373970e-1 -9.676182345269e-2 2.563169093542e-1 1.255498359063e-1 -3.557042736284e-2 -2.124997764741e-1 -5.196113210550e-1 1.235745170586e-1 -1.624763155632e-1 1.629417441584e-1 -1.893458316514e-2 -3.513407592118e-1 -1.013349193084e-1 1.156530917438e-3 -1.101024807439e-1 -1.468844342564e-1 -6.532418775998e-2 -8.743696908555e-2 2.889696567869e-1 -8.481931001533e-2 -2.474021796960e-1 5.111130866701e-1 -1.488204177654e-1 5.387695476329e-1 -2.515418143914e-1 -2.554572713823e-1 4.332054437815e-2 -3.620696741218e-2 -5.587613005103e-2 -2.045004737422e-1 -1.043011680422e-2 -7.746585886555e-2 4.472328947803e-1 -3.295000596623e-2 -4.376624662101e-3 -2.615016402857e-1 4.579749247975e-1 -8.190479643297e-2 3.153037296907e-1 -4.534553411077e-1 
-1.407544366687e-1 -2.091816920475e-1 4.246179042756e-2 4.184753131160e-2 -1.127374564315e-1 2.494772369761e-1 8.020496198071e-2 -2.366561048997e-1 2.249375465176e-1 8.238984452768e-2 4.250946104462e-1 -2.963741506783e-1 2.921662594542e-3 -9.702427616425e-2 -1.674351828675e-1 2.030398593065e-1 1.226014925079e-1 1.311028084176e-1 3.995532082700e-2 -5.998249797974e-2 1.605798484964e-1 1.307588430254e-1 1.444211415434e-1 9.206308863580e-3 1.831524276059e-1 2.704307228075e-2 -1.644973621796e-1 -1.665100949018e-1 1.776287242191e-1 1.724133543151e-1 -1.227149946573e-2 -1.268149443497e-1 3.132349414284e-1 3.241743043010e-2 1.964143944580e-1 -1.624697672306e-1 8.440894114650e-2 -2.585264802834e-1 -4.019338348913e-1 6.819819977946e-2 -2.496868084948e-1 1.692114786335e-1 3.181699702758e-2 -2.683011119906e-1 3.292345491858e-1 3.991761716098e-2 4.123321437445e-1 -2.838686016863e-1 -2.070052628393e-2 -1.875596973262e-1 -5.846803623141e-2 -2.208117296080e-2 -2.036282994793e-1 5.772499857017e-1 2.965079125338e-3 
4.435917343180e-1 9.663475637594e-2 8.321667272276e-2 -6.017562639664e-2 -6.554165886458e-2 1.699585954497e-1 6.036714176851e-2 5.270266221395e-2 -4.157974005947e-2 2.367271943357e-1 5.759309130739e-1 4.566550791088e-2 1.066592380121e-1 -1.676856749344e-1 1.014415156686e-1 1.483152873608e-1 -1.975389048334e-1 1.420656981188e-1 9.601763389505e-3 2.533005982357e-1 5.543211830353e-2 3.778033986849e-1 -3.142891976442e-1 -1.095561143530e-1 -3.013456761877e-1 -2.940046959574e-2 9.381815268906e-2 6.387062078639e-2 -1.325532763328e-1 7.094403062906e-2 -1.024477217383e-1 1.968178025574e-1 3.723800018897e-3 -8.411463651226e-2 1.105603607589e-1 -5.730690523766e-2 -3.664783613853e-1 1.536729933241e-1 2.800298146919e-3 -1.486103483844e-2 -3.891464310815e-1 1.501653975015e-1 8.543314959123e-2 2.241116568432e-1 -1.244879035170e-2 4.289321547237e-1 -1.871297275025e-1 -1.461143070382e-1 -1.803752112488e-2 -5.826418718447e-2 2.133027022629e-1 2.663365325739e-2 -1.960786579837e-2 -6.879637341007e-2 -3.198183000306e-1 
3.226090386458e-1 -4.840030030412e-2 -7.000487847780e-2 6.239887893647e-2 1.325306156635e-1 -2.408329953525e-1 6.640926592762e-2 5.225487118876e-2 1.966301455101e-1 -7.515507867368e-2 -3.216651477465e-2 -9.433205966960e-2 8.582852449327e-1 9.386368916562e-2 -6.311538660807e-1 2.499957675098e-2 3.775011934254e-1 3.555250043343e-1 1.343177107140e-1 -2.714353505042e-1 -3.476808727455e-2 -3.232976871546e-1 1.045460722475e-1 6.569590412310e-1 3.020226160884e-1 3.368982939867e-2 -2.804762887588e-1 4.503800048910e-1 -4.176159322977e-1 1.852249009154e-1 -3.490478835089e-1 -2.456685095375e-1 -4.387674715802e-1 3.929008602268e-1 -5.465887741935e-2 7.026482816800e-2 -1.013135161132e-1 7.635440081530e-2 4.806122186785e-2 1.613226378725e-1 -3.105554812078e-2 -3.132023277030e-1 1.031663500343e-1 1.018458453273e-1 3.241026979749e-1 2.161519424247e-1 1.228540060692e-1 -3.874100150560e-1 -4.566236604694e-1 1.537358198921e-1 -1.391438342655e-1 6.474443542860e-2 -1.173475065984e-1 1.518048124267e-1 -2.810191995043e-1 
-1.481156598721e-1 5.025293324872e-1 4.202318502705e-1 -2.204196119534e-2 1.345831350464e-1 -3.909937039810e-1 5.499580756913e-2 4.364461219346e-2 -1.410975884269e-1 -1.863723315587e-1 2.359156969684e-1 -4.143345789652e-2 2.622579327508e-2 -2.330262561096e-1 2.910769709817e-1 -1.050327356928e-2 3.991041376425e-1 8.220177462071e-2 1.714683700815e-1 1.880404703135e-1 9.832624000775e-2 -1.529975972193e-2 -8.659640476101e-2 2.733756011325e-2 -2.755501252209e-1 -5.843869396925e-2 -2.079648883547e-2 -1.201350305703e-1 -3.835013823203e-1 -7.900225471210e-2 -1.663473040514e-1 -9.906035839345e-2 2.356011450453e-1 -1.363559760934e-3 9.518244011031e-2 9.686337739675e-2 -9.371522618292e-2 2.114107660652e-1 -3.214927439466e-1 -2.207063855209e-1 -3.321242399773e-1 -8.204143678568e-2 2.007361852886e-1 2.265936253386e-1 -7.368870944419e-2 -3.661935376272e-2 -1.856503065356e-1 -4.922990082180e-1 -8.996718878782e-2 1.606963861545e-1 -7.632798708186e-3 -1.164814771433e-2 -3.044553441388e-2 2.103619862817e-1 -2.582727392315e-2 
-1.815957997115e-1 -1.038543637094e0 -2.437700845144e-2 -2.154026235747e-2 6.577334733791e-1 7.470723835031e-2 -3.442323807211e-1 -6.038941970789e-1 3.444584922771e-2 -2.908052072354e-1 5.580066807546e-1 -2.589458066631e-1 9.759504010012e-2 -2.475513553776e-1 1.442927365608e-1 1.122190991189e-1 9.047715174072e-1 -5.214922436192e-1 3.841754955868e-1 -9.898269924520e-1 -1.987585928195e-1 6.522184536707e-2 7.482568790400e-1 -4.758261990300e-2 1.653119793683e-1 -8.543383070400e-3 8.473734534363e-2 -1.807250092657e-1 3.422336832033e-1 -2.618281261102e-2 -1.501110769701e-1 -8.345357033588e-1 -4.993969796518e-2 -2.368890136828e-1 2.606497882070e-1 -7.977471681656e-2 3.035679725935e-1 3.780988866414e-1 1.030268474569e-1 -1.369412798354e-1 -7.330945927801e-2 1.483190119478e-1 1.466336872564e-1 -1.795806957025e-1 1.117558837965e-1 6.831524871224e-1 1.703100272213e-1 -1.993095152431e-1 -3.964569950367e-1 3.717818553748e-1 1.607256451149e-1 3.968375157407e-1 1.997921458744e-1 -6.178347237912e-2 3.168417581401e-2 
-2.115651296614e-1 -9.448826318366e-2 -8.954532106319e-1 4.754126571309e-1 -8.656033772111e-2 -6.788876431785e-1 6.705547628735e-1 1.789483408681e-1 4.190249159865e-1 -3.664207101850e-1 -1.828045630724e-1 9.407991383440e-1 -2.405396515238e-1 6.932079079405e-2 1.916743209428e-1 -2.567687352267e-1 -5.087295016869e-3 4.751210647324e-2 -1.738232552614e-1 3.155687728426e-1 -4.080444342730e-2 -1.692624643165e-1 2.003934292772e-1 -5.891522624380e-1 2.882790363904e-1 -5.225601983827e-2 -1.076433020214e-1 -5.157624051785e-1 1.513090860442e-2 3.460661077060e-1 -2.806725463590e-1 4.650863335158e-1 4.480938902472e-1 -3.881731566537e-1 -1.035590013077e-1 4.252239762365e-1 -1.457733230035e-1 -4.251215009533e-1 -3.184709051724e-1 -2.159838163456e-1 9.718474376430e-2 -4.257929934131e-2 -1.551015925092e-1 5.900368759050e-2 -3.570539279851e-1 -1.443170889841e-1 -1.003448303164e-1 -5.731241059652e-2 -1.318112341171e-1 -8.634320359713e-3 4.130388478182e-1 1.883451495204e-2 6.663593342656e-3 -2.967664409896e-2 3.737388545696e-1 
3.187620465198e-1 7.817474517343e-1 1.284452666483e-1 -3.585990110915e-2 -1.807374675955e-2 -3.381351679955e-1 1.169855189424e-1 -4.288151803226e-2 -5.202099405548e-1 7.171118424152e-2 -1.677372832395e-1 -3.708519598325e-1 -1.910830747776e-1 -2.210219019016e-1 3.773090785531e-1 1.066570520974e-2 2.013349220609e-1 -3.046419975410e-1 1.460839559496e-1 -1.000928004387e-1 9.548641698578e-3 1.927164429993e-1 3.215635673970e-1 -1.288900161078e-1 5.160201507634e-3 -2.479145987457e-1 3.217207165406e-1 -2.262024000719e-2 1.870381930994e-2 -2.032740694873e-1 -1.847569535496e-2 -2.089505892023e-1 1.617356720233e-2 1.958384021075e-1 -6.147441216417e-1 -2.523729357959e-1 -1.206121197949e-1 -2.696656642878e-1 2.049087331697e-1 4.237178510674e-1 2.712030335263e-1 -2.826276608222e-1 -2.687160990159e-2 -1.656322143878e-1 -8.432859139323e-2 1.389141137410e-1 -1.178817845697e-1 9.528953060598e-2 4.014878594325e-1 2.326007099348e-2 1.680943964726e-1 -8.169329900060e-2 -2.633262683398e-1 -1.691670930337e-1 3.266614237715e-2 
2.848484030822e-1 3.657303409947e-1 8.433879206783e-2 -5.806782933254e-1 1.737201077060e-1 3.189766697777e-1 4.110999001790e-1 3.011905924601e-1 -9.918616953092e-2 5.629215722080e-2 -1.979337255889e-1 -2.851490815799e-2 1.924156882782e-2 -7.293882174113e-2 1.746750407056e-1 2.272257890128e-1 4.032698115209e-1 8.248468648331e-2 -9.657779223017e-2 7.073497339467e-2 4.094333682647e-2 2.547475552197e-1 2.883480496079e-2 1.605475882857e-2 -1.487601146494e-1 -3.289196664561e-1 7.954826995345e-2 -2.759339790624e-1 5.983213453370e-2 2.626355440031e-2 -1.744357197025e-1 2.660740388293e-1 2.918941327336e-2 -4.510347517669e-2 -2.875582385094e-1 -1.904565586178e-2 -5.582660345295e-2 -1.382183820129e-1 2.416886702739e-2 -4.392159168736e-1 -1.388716832318e-1 8.881562213561e-2 2.092711224583e-1 3.678734697659e-1 9.798881817487e-2 5.469192162416e-2 -2.290107281258e-1 1.205789357983e-1 2.976296477898e-2 3.890612357043e-1 6.501492606798e-2 1.185257981484e-2 -1.076983537529e-1 -1.463324995517e-1 5.561628819513e-2 
-7.803560169455e-2 -2.472699622383e-1 4.795446008710e-1 1.935470978347e-1 -7.444089407175e-1 1.063924684719e-1 -3.139844276678e-1 4.876972315739e-1 7.679026963258e-2 8.334360284226e-2 -3.906448227293e-2 -3.591847493583e-1 3.152543934561e-3 -1.536630906765e-1 -1.122939658510e-1 -1.580949650502e-1 -8.638108367772e-2 3.046077571631e-1 7.190653989762e-2 -2.717208598879e-1 -1.179223739670e-1 -9.086874022579e-3 1.407285525372e-1 2.221577719799e-1 -2.357608696140e-1 -1.326131677690e-1 -3.000194562627e-2 -3.107205167139e-1 -2.262188391275e-1 -1.741515824686e-1 -5.236395138893e-2 1.340888740870e-1 3.285305183869e-2 1.359631876441e-1 -1.097547723365e-1 2.818522623901e-2 1.061018469039e-1 -1.776786654300e-1 2.609733212229e-2 1.880426306767e-1 1.564478647220e-1 2.588539086573e-2 2.413720401409e-1 3.332828473536e-1 -6.522595296515e-2 4.797549824180e-1 -2.554128779845e-1 8.234166978765e-4 -2.036509975361e-1 1.793380637396e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.351635580819e-3 -4.768770314255e-2 -2.404550770978e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.038543637094e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.589855134127e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.038543637094e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019031180475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859363976392e-1 5.134032288537e-1 4.591845739306e-1 7.569692257485e-1 4.508153776838e-1 5.124585054610e-1 1.821893029878e-1 4.929544953577e-1 4.991795726784e-2 3.491264337861e-2 4.105285761851e-3 3.017790770353e-2 4.600627870075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018176713092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931419202045e-1 5.098302079591e-1 4.644465875371e-1 7.616298614353e-1 4.538868021129e-1 4.797915913222e-1 1.816570903513e-1 5.117669308525e-1 4.595548272603e-2 2.660512843027e-2 4.817165528518e-3 3.548287882449e-2 4.916506580817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987040501381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867153679363e-1 5.878826822094e-1 3.847404748235e-1 5.865035828280e-1 3.847611320483e-1 5.501359063670e-1 2.994964794948e-1 5.170363573415e-1 5.165320052486e-2 6.276601798947e-2 5.999994868057e-2 6.000369486213e-2 5.534565627450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036012561217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.074850831841e-1 5.030171414752e-1 4.588883401668e-1 7.724871876005e-1 4.839665819258e-1 5.092611388614e-1 1.782907675509e-1 4.617411589828e-1 4.995799818759e-2 3.221298568658e-2 7.880139577719e-3 2.542090327941e-2 4.540313473841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009969301127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930020875448e-1 5.118226111832e-1 4.546143968864e-1 7.558636224616e-1 4.536153936212e-1 5.088463618963e-1 1.786783701746e-1 4.918249913828e-1 4.819131233059e-2 3.313560813078e-2 4.859504967939e-3 2.840429306639e-2 4.711074748039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987924152636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852717875540e-1 5.909362644637e-1 3.850848143889e-1 5.858965683048e-1 3.888358319540e-1 5.090406888720e-1 2.932190229076e-1 5.620680717673e-1 5.671108986794e-2 5.849666649712e-2 6.008961676398e-2 6.240494235516e-2 4.986878693918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964785123683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932538202098e-1 5.889113238346e-1 3.954121570019e-1 5.729011027584e-1 3.867363096982e-1 5.124729167461e-1 2.795446025828e-1 5.623643915623e-1 5.217345529452e-2 4.902264242341e-2 6.240112696663e-2 6.087204537777e-2 4.871922922667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020745433497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871142103543e-1 5.117415918220e-1 4.556917301537e-1 7.736143189004e-1 4.598756851641e-1 5.014419688518e-1 1.829356856978e-1 4.852832494827e-1 4.812347752144e-2 3.247860421970e-2 5.330599963598e-3 2.962680125847e-2 4.748751010657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989814776411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764055323865e-1 5.193966737699e-1 4.513768477347e-1 7.559434636380e-1 4.304898798098e-1 5.033161913228e-1 1.767524832407e-1 5.120786416933e-1 4.817767766733e-2 3.278479521888e-2 2.331361136210e-3 3.425802677361e-2 4.650320201906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995891813484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772041105960e-1 5.198652531612e-1 4.424945463402e-1 7.508837050183e-1 4.511912783944e-1 5.041087246301e-1 1.800349962272e-1 5.034688197642e-1 4.664854054665e-2 3.353923987548e-2 3.068369063064e-3 3.494715527433e-2 4.843707459305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999751271865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924667852496e-1 5.153313639182e-1 4.351878950270e-1 7.330366973070e-1 4.766417173717e-1 5.157183715145e-1 1.817197355422e-1 4.837558044641e-1 4.686482861412e-2 3.531222146246e-2 6.141015287801e-3 2.880319774300e-2 4.877163836370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979215493141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922616434762e-1 5.858020198862e-1 3.881960584843e-1 5.790993046177e-1 3.906420980587e-1 5.522375298938e-1 2.890002270567e-1 5.249136843447e-1 4.960630854081e-2 5.960638454285e-2 6.456854616594e-2 5.104226272095e-2 5.223942535198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010748790812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042476219071e-1 5.161764843699e-1 4.540590865346e-1 7.352863416770e-1 4.726515757990e-1 5.073386283466e-1 1.680814677678e-1 4.924880788781e-1 4.661006498991e-2 3.286730935901e-2 5.773388260270e-3 2.728027982759e-2 4.788846309540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020746326683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931503847966e-1 5.090799059561e-1 4.625021454816e-1 7.599148819725e-1 4.560844722006e-1 4.782437594730e-1 1.860825556335e-1 5.135905372020e-1 4.495163884910e-2 2.556591336031e-2 4.717809253705e-3 3.569313833689e-2 5.116918416675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984584204072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895801866063e-1 5.890170633574e-1 3.835382681072e-1 5.887675373963e-1 3.816995225404e-1 5.504165969877e-1 2.970174863192e-1 5.159645945287e-1 5.200767312072e-2 6.260239814976e-2 5.785912272513e-2 6.039714397132e-2 5.571661026210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025555673729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041276063875e-1 5.019544132089e-1 4.380209290106e-1 7.535308980655e-1 4.709496325501e-1 5.134641467834e-1 1.956703888878e-1 4.825321768000e-1 4.879848549053e-2 3.499297802829e-2 6.747380436322e-3 2.628785132816e-2 4.847878675171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004038567612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.073463903072e-1 5.158334618526e-1 4.566921717270e-1 7.342433162173e-1 4.872896708989e-1 4.990840749408e-1 1.656011697365e-1 4.794552293363e-1 4.478065463501e-2 3.215488160015e-2 8.013572777673e-3 2.581979395900e-2 4.772417962333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003923865605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.457182278144e-1 6.121959580931e-1 3.773048169033e-1 5.633566167145e-1 3.631380901950e-1 5.159674458543e-1 3.389797635335e-1 5.433714236661e-1 5.174471865628e-2 7.986938869207e-2 8.231105096360e-2 8.526080647283e-2 4.470555804596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962955637673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860545892903e-1 5.449415493159e-1 4.886258783049e-1 6.407374189000e-1 4.418620074850e-1 4.811600316483e-1 1.870257918072e-1 5.192845756079e-1 4.757998943895e-2 2.407452437963e-2 1.864246333166e-2 3.843455979520e-2 4.453225836766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005373243224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736163029561e-1 5.182742019376e-1 4.410645698164e-1 7.551914737512e-1 4.452814292337e-1 5.126040537206e-1 1.902786526207e-1 5.035849587905e-1 4.927178758017e-2 3.340268345860e-2 3.878658372438e-3 3.098881091696e-2 4.793566006874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991828490453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780186503470e-1 5.193385959492e-1 4.465519989126e-1 7.523940967644e-1 4.410920008776e-1 5.077063275884e-1 1.744999275477e-1 5.069817083711e-1 4.806128596752e-2 3.222063032776e-2 2.067386574103e-3 3.605816994879e-2 4.683771127669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004603122871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827155308652e-1 5.144635782416e-1 4.424170067695e-1 7.644654747353e-1 4.543039001557e-1 4.972398277439e-1 1.816908790253e-1 5.030010972120e-1 4.536523285257e-2 3.172136099583e-2 2.782433505119e-3 3.439748298213e-2 5.003931778652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985101302435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795067800830e-1 5.212827749677e-1 4.405180457716e-1 7.358569713859e-1 4.510003518508e-1 5.068201766201e-1 1.776482051172e-1 5.061081639331e-1 4.586803148958e-2 3.510865443418e-2 2.486536278276e-3 3.462191227675e-2 4.827469822715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013383789798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934735893674e-1 5.091542908099e-1 4.385059024075e-1 7.609863838992e-1 4.676731438688e-1 5.146896609077e-1 1.828389409399e-1 4.853625409552e-1 4.759709981597e-2 3.282012020676e-2 5.503203576814e-3 2.708367248474e-2 4.769524055772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016441123331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931534042205e-1 5.096501665237e-1 4.431039232583e-1 7.484901810666e-1 4.630869135942e-1 5.105542007017e-1 1.884231083478e-1 4.949695331935e-1 4.816545905298e-2 3.526221905580e-2 5.432283959130e-3 2.832243373203e-2 4.782729662481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023794801190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972095097875e-1 5.071175167037e-1 4.692946349734e-1 7.778916480566e-1 4.556366161870e-1 4.720346591502e-1 1.752335966892e-1 5.086614529657e-1 4.584527847489e-2 2.576866679907e-2 4.521880833365e-3 3.527759918881e-2 4.930174138076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984164368954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902016049370e-1 5.895598557516e-1 3.875065116151e-1 5.804885520336e-1 4.002111039107e-1 5.469840987943e-1 2.881746679307e-1 5.178119968747e-1 4.985879074797e-2 6.078705969596e-2 6.191859303604e-2 5.717268455620e-2 5.348884906953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973306727321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876554451187e-1 5.922439804665e-1 3.855328449059e-1 5.783584739469e-1 3.896299538660e-1 5.504662258517e-1 2.801890880059e-1 5.309366968161e-1 5.006669084023e-2 5.850109087639e-2 6.016100449409e-2 5.683859557387e-2 5.272663655838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974396763596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917331215865e-1 5.843201741801e-1 3.791569340803e-1 5.900348542466e-1 3.963388650096e-1 5.499589438619e-1 2.897012758037e-1 5.150315181652e-1 5.012308368628e-2 6.109824730519e-2 6.029073328163e-2 5.294687761897e-2 5.366213477027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979814992623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922591765614e-1 5.863051345168e-1 3.906586966391e-1 5.736731761077e-1 3.872862674360e-1 5.445063036657e-1 3.005514736900e-1 5.191213619971e-1 5.193083930160e-2 6.021835475921e-2 6.388114319226e-2 5.749701617815e-2 5.192604857808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035643453120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046522546938e-1 5.072891722720e-1 4.791024887545e-1 7.687489339495e-1 4.723268633412e-1 4.696125985682e-1 1.752270390345e-1 4.971106227780e-1 4.665500382838e-2 2.648477792913e-2 8.801520843436e-3 3.069357816469e-2 4.893859896248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997875065487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.699652049021e-1 5.209970892998e-1 4.440715179277e-1 7.488126665752e-1 4.460456066759e-1 5.003775233746e-1 1.880312694445e-1 5.097537749128e-1 4.682129119680e-2 3.450899320887e-2 2.100511602810e-3 3.790393949362e-2 4.848567687239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995622219654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771811495248e-1 5.187915268357e-1 4.483308582107e-1 7.525468912821e-1 4.314665756319e-1 5.050347181945e-1 1.789094783508e-1 5.157351881435e-1 4.781845981295e-2 3.435254748775e-2 2.223593628245e-3 3.569321305400e-2 4.753801949675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013447966937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895637250203e-1 5.128687607235e-1 4.448667303488e-1 7.469432661451e-1 4.734814233773e-1 5.118785636622e-1 1.893700077064e-1 4.794111972083e-1 4.924418231500e-2 3.468202560442e-2 6.389010150823e-3 2.873418386579e-2 4.601489080844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012370749110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909855133575e-1 5.117157626178e-1 4.485279610246e-1 7.600702812289e-1 4.684481108860e-1 5.095502047046e-1 1.832325007334e-1 4.774452526066e-1 4.929784431676e-2 3.369705199779e-2 5.758950495408e-3 2.801218956646e-2 4.562912557379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976716436271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946618547182e-1 5.856223228119e-1 3.810832206959e-1 5.813094245469e-1 3.899630548586e-1 5.514560481925e-1 2.874083533307e-1 5.264686275549e-1 4.995938854102e-2 6.010389460182e-2 6.498263499827e-2 5.167041097989e-2 5.202720044039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998554576140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762015990730e-1 5.181062977562e-1 4.521757955884e-1 7.520190523015e-1 4.405220801995e-1 5.090871068271e-1 1.844092484113e-1 4.996434132848e-1 4.946414478079e-2 3.718879452247e-2 2.339590410850e-3 3.236536659057e-2 4.503208639346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998526424177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820637206668e-1 5.155250446526e-1 4.469257223964e-1 7.663148847821e-1 4.470562734375e-1 4.976145379781e-1 1.741900353256e-1 5.056692542730e-1 4.644889089168e-2 3.252669931982e-2 2.403904051468e-3 3.427594644895e-2 4.751150995289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997066082536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751977774812e-1 5.203685218169e-1 4.407012262259e-1 7.542611439449e-1 4.486495056853e-1 5.080747850466e-1 1.758108165858e-1 5.077344262231e-1 4.688510337442e-2 3.510429738055e-2 1.607274268964e-3 3.437345220015e-2 4.829775230170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996652801711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798863542905e-1 5.169922709842e-1 4.487995526016e-1 7.605019277748e-1 4.351850093626e-1 5.054311093091e-1 1.756942341777e-1 5.101191295966e-1 4.797081508834e-2 3.525506655385e-2 1.899208345226e-3 3.226204265854e-2 4.665608096811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994857746354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803246178559e-1 5.188189042123e-1 4.472570031865e-1 7.513151459834e-1 4.441988631583e-1 5.049844507884e-1 1.713286073807e-1 5.092570830896e-1 4.701120404328e-2 3.697789643641e-2 1.735713291564e-3 3.385907184258e-2 4.778918508532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996118370415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832288552220e-1 5.154672566081e-1 4.454400414563e-1 7.657757680408e-1 4.463240559680e-1 5.085813096955e-1 1.689509129536e-1 4.996197969081e-1 4.811092324409e-2 3.442098516310e-2 1.842723706876e-3 3.249781122591e-2 4.585793022247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992908664725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836899849491e-1 5.173064453983e-1 4.418967349261e-1 7.546946062154e-1 4.498936343246e-1 5.134233791663e-1 1.672225264168e-1 4.996999034769e-1 4.866708256292e-2 3.628071559855e-2 1.670951969167e-3 3.259767670346e-2 4.586502301742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997680232259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760658652423e-1 5.179407907233e-1 4.489859850074e-1 7.532548871941e-1 4.466170309411e-1 5.070945038705e-1 1.848630043329e-1 4.973534612371e-1 4.917172154298e-2 3.545785073981e-2 2.563209444702e-3 3.224212277798e-2 4.606979920520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010787155758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894141472032e-1 5.122675889276e-1 4.687557635344e-1 7.492007112123e-1 4.383575957881e-1 4.788248126198e-1 1.863713141166e-1 5.244213990903e-1 4.657983446902e-2 2.619695990551e-2 5.751671687991e-3 3.574171318821e-2 4.890364401457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000253731893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773150044415e-1 5.177850911031e-1 4.451253379295e-1 7.653839733884e-1 4.459085146925e-1 5.028795339575e-1 1.756730694712e-1 5.056569739359e-1 4.714833521159e-2 3.328061405395e-2 1.800083798695e-3 3.470298622657e-2 4.759421368228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991537395954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804721794293e-1 5.183566950049e-1 4.476600794313e-1 7.504338438484e-1 4.430565475515e-1 5.002544309245e-1 1.788096116632e-1 5.089463812917e-1 4.687776841217e-2 3.295267419926e-2 3.062376315670e-3 3.337899405223e-2 4.727581382982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018386169156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909633669302e-1 5.083001006419e-1 4.784674843462e-1 7.526295697305e-1 4.448750435335e-1 4.679317426525e-1 1.936285125974e-1 5.186588123145e-1 4.592954975662e-2 2.668583381304e-2 6.850746696724e-3 3.497496227399e-2 4.849044386863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992724107478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.684007647122e-1 5.228243175832e-1 4.400783832368e-1 7.455338792631e-1 4.352029873884e-1 5.167410451408e-1 1.837523554032e-1 5.128243600212e-1 4.850163149505e-2 3.619310341613e-2 2.820090850340e-3 3.294972692296e-2 4.690146204468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990969552882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779344127116e-1 5.202102475308e-1 4.440153869209e-1 7.519827663494e-1 4.416554062641e-1 5.038384932001e-1 1.763642525727e-1 5.115431630097e-1 4.729373466257e-2 3.220201495736e-2 2.421789751880e-3 3.357108042053e-2 4.793680452995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996284129313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752221593195e-1 5.206753151836e-1 4.505810692636e-1 7.514325046615e-1 4.413550740883e-1 5.005166384543e-1 1.776097766743e-1 5.112614902891e-1 4.722738991755e-2 3.236944585053e-2 2.404959018845e-3 3.800676875183e-2 4.762153783967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025843176018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996519533867e-1 5.030332989181e-1 4.705754689529e-1 7.792745932143e-1 4.433924550901e-1 4.737989947238e-1 1.775501424194e-1 5.162337596094e-1 4.590569594682e-2 2.669359738549e-2 5.632530797947e-3 3.551847834988e-2 4.858220722310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993096794656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757483428820e-1 5.198639740387e-1 4.377389095128e-1 7.522446576057e-1 4.417297835717e-1 5.164625915182e-1 1.780145226903e-1 5.081495895854e-1 4.767724775516e-2 3.504431444395e-2 1.744416189859e-3 3.155523364021e-2 4.712321122238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993705815834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760245566278e-1 5.188595662628e-1 4.372862799816e-1 7.585979907693e-1 4.393573111306e-1 5.098030631706e-1 1.790977586137e-1 5.126693671679e-1 4.715156004360e-2 3.230912204770e-2 2.179897567867e-3 3.268323457303e-2 4.768610787782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999651935875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767615273305e-1 5.193288909046e-1 4.481262212169e-1 7.477704053344e-1 4.424345072609e-1 5.076735564948e-1 1.777613353061e-1 5.100528328560e-1 4.813596829481e-2 3.447939937220e-2 2.193675910237e-3 3.770272725989e-2 4.723088833324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021859662638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962345073772e-1 5.066879405348e-1 4.691128940457e-1 7.629059005046e-1 4.487595562378e-1 4.753619866361e-1 1.844210749269e-1 5.165036802114e-1 4.575665986301e-2 2.641841842450e-2 5.567006615678e-3 3.539303925502e-2 4.873699800562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995276323247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798586763905e-1 5.184721080984e-1 4.486267794944e-1 7.519876202217e-1 4.466727951334e-1 5.084188925418e-1 1.747525426886e-1 5.013669176525e-1 4.866581973333e-2 3.552393839059e-2 2.592211155250e-3 3.207293402683e-2 4.626508771964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992358691797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785111074111e-1 5.185029187995e-1 4.374168582384e-1 7.582630521097e-1 4.434171980149e-1 5.089724813382e-1 1.736807361062e-1 5.110480982592e-1 4.692995215516e-2 3.283413073876e-2 1.851060797679e-3 3.302143082362e-2 4.790966700480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993135190562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752819596433e-1 5.204362409391e-1 4.477160139301e-1 7.501029810813e-1 4.382537510684e-1 5.029392347261e-1 1.797256538488e-1 5.134224066337e-1 4.740252050205e-2 3.353324827339e-2 2.745191957869e-3 3.412447199801e-2 4.745151596025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993937420637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758021728237e-1 5.192208089089e-1 4.493441961334e-1 7.476719486451e-1 4.419927194594e-1 5.057191504275e-1 1.847477057138e-1 5.026343200559e-1 4.909764876824e-2 3.618621587141e-2 2.657800132052e-3 3.318365754615e-2 4.567907615111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010844423015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910481672426e-1 5.110098652673e-1 4.656942807859e-1 7.678921458852e-1 4.421989130389e-1 4.743910841022e-1 1.776698230110e-1 5.194316434282e-1 4.603419841476e-2 2.658785179164e-2 4.938402379388e-3 3.476448314837e-2 4.918356451920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996468029080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770497265708e-1 5.190971337379e-1 4.457757008111e-1 7.512857825526e-1 4.467541462663e-1 5.083123291405e-1 1.780078411339e-1 5.048373121127e-1 4.811737987350e-2 3.374050377512e-2 2.466525772235e-3 3.442460589518e-2 4.659904143857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994404269141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792995551873e-1 5.182954412982e-1 4.468736374337e-1 7.600260545852e-1 4.431147254413e-1 5.083897566188e-1 1.718363100604e-1 5.037743422671e-1 4.837764475407e-2 3.393747417577e-2 1.756728145974e-3 3.234564957274e-2 4.637694960077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002607483391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762749994330e-1 5.191720945455e-1 4.484404667925e-1 7.617441827677e-1 4.436673089150e-1 4.989135427875e-1 1.788386476438e-1 5.080717012944e-1 4.659044468134e-2 3.657310081242e-2 2.043924769352e-3 3.402814844426e-2 4.824892050466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000690584071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806794039154e-1 5.169647100306e-1 4.456848639545e-1 7.564170829202e-1 4.497200588286e-1 5.015924623437e-1 1.754090482398e-1 5.068385785820e-1 4.674057558529e-2 3.416470854299e-2 2.360920875616e-3 3.633684359296e-2 4.778132665910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993817474136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772037549218e-1 5.195149351461e-1 4.465292375055e-1 7.538389794181e-1 4.371872473124e-1 5.062933064729e-1 1.778187178404e-1 5.084737728433e-1 4.808936093026e-2 3.398751444961e-2 2.225063683585e-3 3.585911766720e-2 4.679646594517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009701547909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942251322561e-1 5.093065995544e-1 4.354970317921e-1 7.502209652604e-1 4.679098549917e-1 5.156881467265e-1 1.893526192655e-1 4.849635264540e-1 4.792453235138e-2 3.410515012376e-2 5.806519909937e-3 2.736095788408e-2 4.734051133905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982083766488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866602442092e-1 5.877580210692e-1 3.911649209370e-1 5.747498975282e-1 3.969226541268e-1 5.472185628282e-1 2.981879734764e-1 5.188491189755e-1 5.045808567363e-2 5.953869451580e-2 6.336666529700e-2 5.437989051118e-2 5.282903734012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015825672533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895142755180e-1 5.123099099338e-1 4.705101056291e-1 7.644977094951e-1 4.433331883303e-1 4.749352397444e-1 1.777020539412e-1 5.181259983600e-1 4.626132659703e-2 2.593508425667e-2 4.698875064826e-3 3.900263523131e-2 4.899927043103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015526269992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911398904055e-1 5.107562866176e-1 4.668015131561e-1 7.586128638577e-1 4.359061300618e-1 4.788647987950e-1 1.827958248450e-1 5.252057770018e-1 4.658553560506e-2 2.635872356368e-2 4.694894410377e-3 3.876247220902e-2 4.904155946323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978181187971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854407579472e-1 5.893516037847e-1 3.818394134340e-1 5.822710197110e-1 3.856307523452e-1 5.498330424087e-1 2.949306998607e-1 5.264533275976e-1 5.058953775743e-2 6.067100824994e-2 6.252103471777e-2 5.450853855900e-2 5.414045159770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015886480985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927617882253e-1 5.099727716423e-1 4.390764431464e-1 7.581183196575e-1 4.708545270785e-1 5.115180686536e-1 1.869702948213e-1 4.856916650156e-1 4.753663994886e-2 3.297696279682e-2 5.418656672044e-3 2.756428905904e-2 4.742605426823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011616454806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873559030403e-1 5.107592164555e-1 4.531481214885e-1 7.595016176250e-1 4.386811967262e-1 5.098989915106e-1 1.853167815018e-1 5.032223771251e-1 4.936579247067e-2 3.304012392941e-2 4.920742888124e-3 2.973692296313e-2 4.666866708193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995315273214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764905748928e-1 5.195743552750e-1 4.373454640197e-1 7.542469687815e-1 4.523299208541e-1 5.072626378541e-1 1.759193174393e-1 5.073487915427e-1 4.618065774847e-2 3.403729936042e-2 2.241446073576e-3 3.349782918580e-2 4.884001018666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997043636059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753952944444e-1 5.190411769425e-1 4.362790520599e-1 7.581293138042e-1 4.537739851544e-1 5.083247509208e-1 1.768742570137e-1 5.050050548913e-1 4.599336477931e-2 3.376196185481e-2 2.577582303411e-3 3.321397674738e-2 4.867386514313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014361574625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013125253522e-1 5.067539956631e-1 4.654434967567e-1 7.620216954387e-1 4.435121110409e-1 5.031687751122e-1 1.764242341986e-1 4.933597829260e-1 4.931661307991e-2 3.349652883179e-2 4.517445887546e-3 2.865983727847e-2 4.637453305884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021201689440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030519960869e-1 5.128888547147e-1 4.590119500296e-1 7.417695547552e-1 4.839536142476e-1 5.112890900999e-1 1.788384368290e-1 4.676747109197e-1 5.015607070943e-2 3.149776392653e-2 1.042688387522e-2 2.453271172740e-2 4.611005151891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972265376830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898884119211e-1 5.903235868132e-1 3.849870489073e-1 5.797961671074e-1 3.968749438702e-1 5.197591499629e-1 2.790606061670e-1 5.570716834339e-1 5.336901616762e-2 5.119091150090e-2 5.982556592284e-2 6.088226861615e-2 4.923601643979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997596569974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886940452078e-1 5.889210264047e-1 3.918348704649e-1 5.788037384597e-1 3.956502620186e-1 5.102846513615e-1 2.995606881371e-1 5.541310533691e-1 5.649918613948e-2 5.870428105082e-2 6.139401678260e-2 6.401598393419e-2 4.910276664364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025132306890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991083883704e-1 5.078045984099e-1 4.686079905280e-1 7.578972090075e-1 4.626848541163e-1 4.983125983721e-1 1.819399231070e-1 4.847390734964e-1 4.883683007134e-2 3.395206775131e-2 5.419886720289e-3 2.902353040010e-2 4.680535653903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976116484941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933115587268e-1 5.878443864132e-1 3.840012753025e-1 5.961907859353e-1 3.739473523366e-1 5.521953602361e-1 2.868282903548e-1 5.275626236437e-1 5.211549264318e-2 5.730310821269e-2 5.289256491288e-2 5.731790211134e-2 5.460578411141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974629145339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.751309683214e-1 6.003745456796e-1 3.667305412794e-1 5.590926117080e-1 4.007771525276e-1 5.660624613775e-1 2.965109613234e-1 5.218986939502e-1 4.878278697695e-2 6.398987949372e-2 6.916696832343e-2 5.318719003226e-2 5.292438434592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021216598548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930253177860e-1 5.086554776155e-1 4.643571267651e-1 7.664306237589e-1 4.504010674799e-1 4.802911251653e-1 1.824050704670e-1 5.120139597195e-1 4.594968053747e-2 2.613884333482e-2 5.556322814737e-3 3.616885046791e-2 4.982313263558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994546304482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734007147615e-1 5.202166160557e-1 4.487154795459e-1 7.489189028516e-1 4.420281148910e-1 5.031740148175e-1 1.844914430156e-1 5.073733709956e-1 4.790732286497e-2 3.194368473298e-2 3.133462563680e-3 3.642572127949e-2 4.681745610659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974627367941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838017870225e-1 5.927707846499e-1 3.782885911140e-1 5.628873255364e-1 4.076578078392e-1 5.567533223489e-1 2.907797905667e-1 5.220678484449e-1 4.842048801281e-2 6.073395115083e-2 6.540865849931e-2 5.194133474773e-2 5.311567800817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997429795196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901647704105e-1 5.874617905331e-1 3.838760263566e-1 5.979486458442e-1 3.773706353689e-1 5.471034997295e-1 2.941405766974e-1 5.321870524608e-1 5.171791170461e-2 6.139787999195e-2 5.955397519066e-2 5.902269136125e-2 5.548433954640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017524855669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996893121590e-1 5.055873081640e-1 4.831678444025e-1 7.575274924377e-1 4.477639193456e-1 4.606391506552e-1 1.872782710668e-1 5.153775086426e-1 4.563961828481e-2 2.526589491548e-2 6.830895062877e-3 3.495540465121e-2 4.780223588172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994093302900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781271117832e-1 5.190742144264e-1 4.432959848056e-1 7.491400574085e-1 4.419204082954e-1 5.062070337457e-1 1.805117165598e-1 5.110020515088e-1 4.740298125422e-2 3.311819916172e-2 3.059169405087e-3 3.377731386081e-2 4.745706068432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971571098016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851649425829e-1 5.928205911306e-1 3.858911829428e-1 5.762543036636e-1 3.852246103036e-1 5.504888804603e-1 2.886077586160e-1 5.294205208193e-1 4.892926341156e-2 5.943936032733e-2 6.289476976700e-2 5.299044870949e-2 5.344446528109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032311311125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958864359280e-1 5.106108003991e-1 4.425296346026e-1 7.709644836907e-1 5.073032959328e-1 5.160902060408e-1 1.769908249545e-1 4.514445067564e-1 4.913148853415e-2 3.207934432342e-2 9.319442837165e-3 2.367747519928e-2 4.628337192643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995066718102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761194920314e-1 5.188728548010e-1 4.519111583929e-1 7.407605338203e-1 4.433897863673e-1 5.102495974598e-1 1.896033028852e-1 4.971808315928e-1 5.007730261746e-2 3.642987656508e-2 3.101675139316e-3 3.234284549216e-2 4.502746093748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988162645567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784288754189e-1 5.185500639345e-1 4.479205082874e-1 7.528356989329e-1 4.394394865742e-1 5.056386337038e-1 1.768925680272e-1 5.050320943939e-1 4.817849777964e-2 3.342662079412e-2 2.809691146711e-3 3.283398834812e-2 4.617591822604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034877388591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125619303017e-1 5.020354889651e-1 4.652661957961e-1 7.668840892857e-1 4.831286709286e-1 5.015244786666e-1 1.789541695119e-1 4.641743315315e-1 4.929605693707e-2 3.024580108345e-2 9.271347542995e-3 2.584473280047e-2 4.569009524027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989038041757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.768619896901e-1 5.923812226894e-1 3.835578522631e-1 5.752010575825e-1 3.828580422975e-1 5.519331820983e-1 3.082256160695e-1 5.244098098527e-1 5.146295032361e-2 6.333448143487e-2 6.336671350486e-2 6.002761966275e-2 5.541750428756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019234747566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972521931039e-1 5.079657402927e-1 4.693939217278e-1 7.552255114958e-1 4.499709531368e-1 4.772641449873e-1 1.868684550411e-1 5.132827297495e-1 4.600513844130e-2 2.595601463005e-2 5.809062830893e-3 3.563037038787e-2 4.861051174132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018496107115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948270315016e-1 5.073346895113e-1 4.632755146465e-1 7.529172276834e-1 4.463369407829e-1 4.994776016232e-1 1.933722831196e-1 4.976265113247e-1 4.853246369038e-2 3.201932542268e-2 5.592465836950e-3 3.061976842899e-2 4.656428354238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012411386128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882255708873e-1 5.111370676090e-1 4.556745382797e-1 7.641276089555e-1 4.498242816830e-1 5.005407914159e-1 1.849554154216e-1 4.943792569219e-1 4.834113752075e-2 3.236765652379e-2 5.871617559427e-3 3.027365243007e-2 4.669279091949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977320812745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912437483074e-1 5.880327243699e-1 3.917783674304e-1 5.776250887594e-1 3.885912995699e-1 5.018601802169e-1 2.888560175651e-1 5.683180781655e-1 5.258179677757e-2 4.872261038729e-2 6.530419782821e-2 6.400502809521e-2 5.040167527194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987911732347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986815263188e-1 5.835412879229e-1 3.852823888264e-1 5.968580365401e-1 3.996545021242e-1 4.957592216610e-1 2.899632411411e-1 5.539803281631e-1 5.605122429614e-2 5.562861892260e-2 5.996275043699e-2 6.207134106907e-2 5.047726492480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009001824594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887067201270e-1 5.124624338701e-1 4.557852431065e-1 7.567424627018e-1 4.495761880458e-1 5.042435418050e-1 1.852731347904e-1 4.923292393997e-1 4.852298584562e-2 3.389634387256e-2 5.021077237170e-3 2.989536021171e-2 4.654709358057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014651373900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942059778146e-1 5.101868345341e-1 4.714797401205e-1 7.565806618399e-1 4.454561550861e-1 4.746962777527e-1 1.820444877106e-1 5.179698628179e-1 4.616743695740e-2 2.600164032104e-2 5.255585919793e-3 3.591541646202e-2 4.869129656375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998546959806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813526764467e-1 5.175996949926e-1 4.401691660903e-1 7.589999003972e-1 4.523761719834e-1 5.026485803906e-1 1.758518820809e-1 5.034151936581e-1 4.643437855844e-2 3.313335646813e-2 2.476004806146e-3 3.541526212194e-2 4.867469181121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993831257204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775398433006e-1 5.192930744995e-1 4.461178929742e-1 7.512065943493e-1 4.440869739776e-1 4.988240164063e-1 1.794293928934e-1 5.108115615718e-1 4.617813901004e-2 3.287143768837e-2 3.130161514930e-3 3.555081634431e-2 4.879135267328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015281304843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981302802766e-1 5.063790675048e-1 4.659878982858e-1 7.620350275118e-1 4.493713120196e-1 4.791831096585e-1 1.803169349935e-1 5.126691456006e-1 4.655980385096e-2 2.631070313057e-2 4.655364919663e-3 3.548708184361e-2 4.819557524717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992063160109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771285687220e-1 5.206611968001e-1 4.464024278830e-1 7.492678962801e-1 4.437246941788e-1 5.076583518371e-1 1.761276782848e-1 5.059808812635e-1 4.805628630341e-2 3.393310607966e-2 2.422100794606e-3 3.372642658274e-2 4.697354509890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993801103681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760755042769e-1 5.199494668778e-1 4.433404282725e-1 7.548286063045e-1 4.406405744173e-1 5.058408452061e-1 1.775101907381e-1 5.110753589528e-1 4.788456361960e-2 3.365759346886e-2 2.330485229076e-3 3.324996497547e-2 4.741752134227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998817522143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750401421261e-1 5.194125827994e-1 4.453213029008e-1 7.583007149033e-1 4.420048779280e-1 5.051511867576e-1 1.769268510605e-1 5.110335577935e-1 4.680444102499e-2 3.328598195104e-2 2.105130231220e-3 3.539364794474e-2 4.803710472150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996258775989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780036967804e-1 5.186374944365e-1 4.450045750211e-1 7.597029582234e-1 4.410104014672e-1 5.070395237367e-1 1.730629299689e-1 5.100893428724e-1 4.678672746395e-2 3.289308600423e-2 1.711172435742e-3 3.449057071737e-2 4.782629686074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020792018689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949068207384e-1 5.087244485868e-1 4.661657961469e-1 7.628861285833e-1 4.452765472565e-1 5.012636537104e-1 1.789249832632e-1 4.965049938392e-1 4.962873860809e-2 3.498475480460e-2 4.946930581564e-3 2.989790092136e-2 4.668032164863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991427201791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732191085168e-1 5.207448612659e-1 4.377639523217e-1 7.503076284183e-1 4.474331586777e-1 5.100071995311e-1 1.818281876353e-1 5.046330654035e-1 4.702871681877e-2 3.544455478096e-2 2.626917800460e-3 3.256635710392e-2 4.782349351644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019127062131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970464721425e-1 5.064236973817e-1 4.554977210959e-1 7.569466162418e-1 4.754166998722e-1 5.028584082988e-1 1.881711587417e-1 4.752717248438e-1 4.731706066031e-2 3.149496924831e-2 7.121947382201e-3 2.893201207251e-2 4.662857414909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990532757130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894917421915e-1 5.884332789363e-1 4.000699375873e-1 5.922310216778e-1 3.729815460914e-1 5.156568665641e-1 2.907875830217e-1 5.626635289447e-1 5.610178500239e-2 5.758436507935e-2 5.809071407935e-2 5.693838737724e-2 4.950200057695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017863410198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922729385443e-1 5.118478182230e-1 4.619089975551e-1 7.498485804962e-1 4.590465742487e-1 5.032027014114e-1 1.887164574923e-1 4.869160278027e-1 4.859041496997e-2 3.377678291358e-2 6.784720032868e-3 2.797622464439e-2 4.697517186388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967360541525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857092318097e-1 5.916934641285e-1 4.117880546128e-1 5.582508649029e-1 3.854808719745e-1 5.054705742022e-1 2.921377453178e-1 5.622856293487e-1 5.211780803882e-2 4.955355162584e-2 6.348519963754e-2 6.191462889418e-2 4.747291703121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987780463659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898376817329e-1 5.894110078589e-1 3.942889148430e-1 5.925331612023e-1 3.772848441892e-1 5.140482367979e-1 2.917644911499e-1 5.569230272404e-1 5.662324224843e-2 6.059296908506e-2 5.795724042928e-2 5.681414731816e-2 4.970149956331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020581792113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930589022421e-1 5.083693210710e-1 4.575638136752e-1 7.544615871336e-1 4.783367414335e-1 5.048071127537e-1 1.904161643063e-1 4.720339033850e-1 4.756178763267e-2 3.236171635646e-2 7.326545516160e-3 2.810152071920e-2 4.618267588771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992329583899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771659556701e-1 5.193770961131e-1 4.419701672621e-1 7.540760457578e-1 4.373927956226e-1 5.100529567407e-1 1.754515647367e-1 5.146156067623e-1 4.736200267256e-2 3.220859828033e-2 1.867816020521e-3 3.295850193890e-2 4.783047632162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990184113293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785116495864e-1 5.188051040515e-1 4.374156419638e-1 7.526318695766e-1 4.464323556587e-1 5.067392434236e-1 1.789879296762e-1 5.070574769543e-1 4.604356331422e-2 3.263232902935e-2 2.709096740554e-3 3.358054967592e-2 4.863730364176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993738954537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775151001544e-1 5.204015036320e-1 4.451286223254e-1 7.500866651723e-1 4.471657993821e-1 4.998047105814e-1 1.788405226224e-1 5.102371989634e-1 4.553005891934e-2 3.242204010529e-2 2.734949494335e-3 3.451683739756e-2 4.935494578657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994729836198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723859252828e-1 5.212069209701e-1 4.456089373446e-1 7.504816872335e-1 4.358439083174e-1 5.113992574838e-1 1.818724239111e-1 5.104228470653e-1 4.866686669262e-2 3.331745855472e-2 2.695042002370e-3 3.410595695893e-2 4.672260438077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994258680241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758412262892e-1 5.192938129414e-1 4.418794375063e-1 7.542303873541e-1 4.402892390097e-1 5.085623140891e-1 1.776614752512e-1 5.133233977220e-1 4.720997696601e-2 3.303538972143e-2 2.096164421557e-3 3.293964666733e-2 4.789621230138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994329350432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786948238796e-1 5.182645443954e-1 4.380682007565e-1 7.572591098207e-1 4.449107533053e-1 5.132669647654e-1 1.749038370273e-1 5.073631501592e-1 4.743768842021e-2 3.281423731776e-2 1.768747837601e-3 3.226018709583e-2 4.731710565117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994678061371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712794648478e-1 5.213417187219e-1 4.412360476460e-1 7.495859631610e-1 4.403072931009e-1 5.100712681042e-1 1.843871931948e-1 5.109846850047e-1 4.818778625325e-2 3.328629916825e-2 2.536962249943e-3 3.422446155462e-2 4.724891836348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017251669345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959247899966e-1 5.091609137100e-1 4.829427117454e-1 7.486279959317e-1 4.480023173158e-1 4.645170773406e-1 1.883321603067e-1 5.168970232012e-1 4.553283962060e-2 2.491514761825e-2 6.626734307887e-3 3.689018166059e-2 4.888177658964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995124107767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779822399849e-1 5.188485650093e-1 4.432279839249e-1 7.478240290067e-1 4.449936554883e-1 5.103354593289e-1 1.811615862065e-1 5.052800532465e-1 4.867055482891e-2 3.411506224374e-2 2.769009131609e-3 3.339312877481e-2 4.652278059137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994872593660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845929160290e-1 5.158566653099e-1 4.516525925808e-1 7.593894730520e-1 4.440871226687e-1 5.006907627746e-1 1.731284563209e-1 5.021071541640e-1 4.806235048995e-2 3.346587396589e-2 2.410641463217e-3 3.290320044635e-2 4.652538439456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021024625942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017269019641e-1 5.067679874628e-1 4.589399003852e-1 7.626292742023e-1 4.803043022716e-1 4.960234483599e-1 1.792835263519e-1 4.745922287615e-1 4.733682120822e-2 3.264338528889e-2 5.701663066037e-3 2.815328908909e-2 4.692189753093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991206141293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864507192454e-1 5.908481714199e-1 3.837367649761e-1 5.855660903753e-1 3.952357748017e-1 5.433489699311e-1 2.920764067376e-1 5.284022267737e-1 4.941126825211e-2 6.349742281232e-2 5.818267370890e-2 5.765972575715e-2 5.678992650161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995499507839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787686612245e-1 5.181759557989e-1 4.459625575106e-1 7.580150070427e-1 4.429914080012e-1 5.058273058943e-1 1.785923217342e-1 5.017121768516e-1 4.828112167637e-2 3.456562699096e-2 2.309001667418e-3 3.389787336815e-2 4.640049007773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012870021590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888409401291e-1 5.150401333765e-1 4.792436386395e-1 7.660139689206e-1 4.509330998227e-1 4.644966510257e-1 1.761565737511e-1 5.116834295687e-1 4.594478245573e-2 2.495908889029e-2 6.122757267951e-3 3.475069792801e-2 4.868425981422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973431036374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845243845415e-1 5.947808252834e-1 3.918701292701e-1 5.635681050193e-1 3.826438129180e-1 5.544906169440e-1 2.859568174507e-1 5.367035060936e-1 5.062517236139e-2 5.619795235174e-2 6.467792724501e-2 5.670293420072e-2 5.068885269450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034924794589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142880581278e-1 5.009673213478e-1 4.786680664114e-1 7.749216320526e-1 4.726026687593e-1 4.692893826652e-1 1.725197686149e-1 4.926821891471e-1 4.654350767072e-2 2.565874991215e-2 8.626407858678e-3 2.960678681913e-2 4.855025520177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016100341262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905635802743e-1 5.103029896494e-1 4.372873084595e-1 7.623516558687e-1 4.594392601586e-1 5.109382272533e-1 1.798343954404e-1 4.983211042093e-1 4.786298868022e-2 3.660073749061e-2 4.226877923899e-3 3.003442821403e-2 4.833678763978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004071183721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816517122503e-1 5.155070582607e-1 4.420257677330e-1 7.618631901949e-1 4.505377397305e-1 5.063139839929e-1 1.749776390883e-1 5.035937282753e-1 4.706711377829e-2 3.533679153957e-2 1.976345553102e-3 3.563723271832e-2 4.758288060549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998945012673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779986958216e-1 5.179809887151e-1 4.429149496984e-1 7.526110643433e-1 4.522698227418e-1 5.024639183035e-1 1.819582446829e-1 5.025459169973e-1 4.725428822232e-2 3.486250905509e-2 2.536644382965e-3 3.599045602483e-2 4.755751368381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993520556824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709503419282e-1 5.222811074496e-1 4.408078337143e-1 7.435335793341e-1 4.436309755418e-1 5.161545432498e-1 1.868801926375e-1 5.019818297136e-1 4.976977735622e-2 3.444832475534e-2 2.868225627591e-3 3.426418703939e-2 4.594963847690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996852595983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930383169818e-1 5.825645081710e-1 3.882037784852e-1 5.932249027889e-1 3.991472886824e-1 5.389468032711e-1 2.961783413530e-1 5.167015558846e-1 4.950710278448e-2 6.433488289909e-2 6.195607350175e-2 5.650676509217e-2 5.654227608758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973296259198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948287122675e-1 5.850136065167e-1 3.955543432966e-1 5.750486484112e-1 3.900105495803e-1 5.498941927040e-1 2.897614102856e-1 5.179227147663e-1 5.138188331485e-2 5.562777879567e-2 6.237811531812e-2 5.528193434729e-2 5.059236959386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021361909847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854251954766e-1 5.153334667804e-1 4.879730341580e-1 7.659919218755e-1 4.476024793568e-1 4.589039296540e-1 1.800197133701e-1 5.178422410331e-1 4.575483291283e-2 2.532683410126e-2 6.157010070661e-3 3.584339679123e-2 4.918785426614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993248898066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759946031230e-1 5.199328436226e-1 4.439281733548e-1 7.486186934228e-1 4.402394101684e-1 5.090402320976e-1 1.820356725855e-1 5.084411387756e-1 4.817947855558e-2 3.383798847823e-2 2.632357097990e-3 3.366910789869e-2 4.669919888567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997912396605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761805133039e-1 5.195258659417e-1 4.396137160256e-1 7.578851884895e-1 4.420967497832e-1 5.097116478055e-1 1.774045502411e-1 5.113492241757e-1 4.730968818225e-2 3.290086958443e-2 1.753973361098e-3 3.386646854199e-2 4.831394116906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014525697306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930737068077e-1 5.109884312351e-1 4.458649096314e-1 7.538362377599e-1 4.784196202013e-1 5.104139537417e-1 1.841997231954e-1 4.774496881883e-1 4.761236685981e-2 3.338297438785e-2 5.655922388240e-3 2.693544953575e-2 4.669271337383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994272527652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740515926771e-1 5.210931684405e-1 4.450225562728e-1 7.481852691475e-1 4.375391167374e-1 5.125587509439e-1 1.809434344021e-1 5.089133903674e-1 4.901725028751e-2 3.384594808329e-2 2.626799727774e-3 3.392541570768e-2 4.654983485737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992228908413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776330866483e-1 5.196712220622e-1 4.389610147031e-1 7.489810906702e-1 4.456286849974e-1 5.071490012546e-1 1.795714059986e-1 5.099879124720e-1 4.609583463993e-2 3.337566088396e-2 2.730431609331e-3 3.350164370672e-2 4.894191876633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988574852294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903400824359e-1 5.865424378955e-1 4.098661616863e-1 5.780699689303e-1 3.896724681114e-1 5.013079995994e-1 2.931982424926e-1 5.546118455291e-1 5.417659168957e-2 5.275198907645e-2 6.623380639558e-2 6.417598223346e-2 4.762727621804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015274447476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935829614270e-1 5.106956683904e-1 4.557162480881e-1 7.507785109033e-1 4.624540940209e-1 5.087764380158e-1 1.855189757722e-1 4.862241913648e-1 4.783054491239e-2 3.262583108000e-2 5.961496537131e-3 2.818721604930e-2 4.692227091445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996967408955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735533797528e-1 5.202161680466e-1 4.430792299238e-1 7.576706406881e-1 4.380665823020e-1 5.093696654648e-1 1.769697251586e-1 5.134214837262e-1 4.747274260056e-2 3.452530708682e-2 1.652354413944e-3 3.306319708932e-2 4.790693270197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002754871282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766221269769e-1 5.174391096065e-1 4.468663410610e-1 7.612872135637e-1 4.375193672372e-1 5.118283943522e-1 1.780491129896e-1 5.071766588562e-1 4.904464440132e-2 3.626997039290e-2 1.697901951991e-3 3.287799555781e-2 4.607603433436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994456125690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767366880670e-1 5.196800739512e-1 4.429643289823e-1 7.530502257059e-1 4.505884035173e-1 5.080192018178e-1 1.772657728429e-1 5.001339125372e-1 4.758819290017e-2 3.563470255162e-2 2.584768857447e-3 3.301495141781e-2 4.719490254114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018989004654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985773968365e-1 5.058769918228e-1 4.679145927455e-1 7.672802506645e-1 4.532543420872e-1 5.007991164737e-1 1.782223260327e-1 4.850936390502e-1 4.919514184973e-2 3.367890555444e-2 5.485547992044e-3 2.836379131416e-2 4.524696223023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002125072683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844433936923e-1 5.152645788496e-1 4.513151751072e-1 7.637101805495e-1 4.419027138634e-1 5.078802611306e-1 1.702787531919e-1 5.013124459823e-1 4.944448226598e-2 3.661069588765e-2 1.736662280879e-3 3.303238165647e-2 4.519334822543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999532558599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769742385091e-1 5.184536139184e-1 4.434874808153e-1 7.632277998565e-1 4.446046032435e-1 5.064014683325e-1 1.740212933564e-1 5.081789258385e-1 4.748201257412e-2 3.497743134550e-2 1.644072354088e-3 3.245541121807e-2 4.762420723717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011846868523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942845456888e-1 5.100242921606e-1 4.471955690328e-1 7.418801522711e-1 4.763928247122e-1 5.084643396002e-1 1.908666978833e-1 4.810604378513e-1 4.705684489884e-2 3.353716312142e-2 6.631399682373e-3 2.744158113496e-2 4.701102048467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999049432093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770685532427e-1 5.187885393488e-1 4.406642530614e-1 7.586565323783e-1 4.413987855725e-1 5.096366369685e-1 1.767155090833e-1 5.116298114837e-1 4.714734620497e-2 3.285657591285e-2 1.801346504883e-3 3.408317296491e-2 4.860236936644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992829932328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793946203641e-1 5.192394156569e-1 4.436187341350e-1 7.518923326035e-1 4.445104840697e-1 5.067313256129e-1 1.724960836693e-1 5.106682581723e-1 4.698501103227e-2 3.326698880544e-2 1.884138519234e-3 3.427768139933e-2 4.786485828770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000213591078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750602975403e-1 5.185481340645e-1 4.431632056423e-1 7.570227638100e-1 4.357261451365e-1 5.108379451272e-1 1.817830811856e-1 5.133802003544e-1 4.812838527626e-2 3.335290427668e-2 2.233371485942e-3 3.386780114445e-2 4.710935603345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983154588634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934862074476e-1 5.857473222983e-1 4.031845343510e-1 5.828330476330e-1 3.858042318574e-1 5.382393154950e-1 2.903459804283e-1 5.252609421545e-1 4.998391965041e-2 5.707120856439e-2 6.170350924948e-2 5.718784362016e-2 5.230652588450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991139838718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900996111912e-1 5.835574576402e-1 3.872165110669e-1 5.888814813446e-1 3.993045861653e-1 5.452368991368e-1 2.966233444621e-1 5.148262358376e-1 4.965243899975e-2 6.408544982462e-2 6.189558206081e-2 5.488248664642e-2 5.487775434217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015628030236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958472819454e-1 5.075576721426e-1 4.634313753436e-1 7.629929040801e-1 4.453801438143e-1 4.784973347507e-1 1.803952351322e-1 5.203345377438e-1 4.635189612357e-2 2.619108990961e-2 4.477263533723e-3 3.513407139257e-2 4.903722432367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994181193451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737281250840e-1 5.202525831470e-1 4.499408443487e-1 7.520270432409e-1 4.346512587241e-1 5.066523096483e-1 1.809280052810e-1 5.101589862053e-1 4.947208692016e-2 3.275401402450e-2 2.600394903697e-3 3.431743945560e-2 4.669810246752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021375307942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974342389744e-1 5.074162184434e-1 4.508674366407e-1 7.612458243862e-1 4.547005696468e-1 4.895824157192e-1 1.793370869593e-1 5.160337279396e-1 4.639069725263e-2 2.704884302915e-2 3.276936963196e-3 3.755759399155e-2 5.048371799589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015223239308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904957259969e-1 5.106381857906e-1 4.350461416339e-1 7.654571181943e-1 4.652535120727e-1 5.185198447517e-1 1.796582190318e-1 4.871110475622e-1 4.906722854137e-2 3.367969101758e-2 3.956215014759e-3 2.916781703752e-2 4.717249266273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993636190575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774626765443e-1 5.197449049001e-1 4.473847116054e-1 7.500832539604e-1 4.391015105097e-1 5.066981822685e-1 1.786611083413e-1 5.093465580421e-1 4.814068761363e-2 3.408731234868e-2 2.469391222624e-3 3.374466727967e-2 4.671122593835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998261947872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762244960959e-1 5.191504265224e-1 4.400180765014e-1 7.556050594026e-1 4.444171017778e-1 5.109032459731e-1 1.778131705106e-1 5.105630164789e-1 4.848255417933e-2 3.239687404796e-2 2.416326927150e-3 3.230605090744e-2 4.796554854729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995191885595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862913658184e-1 5.878638966772e-1 3.899662155680e-1 5.865153090553e-1 3.810145222361e-1 5.469122701042e-1 2.997591929857e-1 5.252575254161e-1 5.165710156813e-2 6.200198305395e-2 6.615145724685e-2 5.860298125737e-2 5.319806460812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014308788170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941929747987e-1 5.098840097633e-1 4.474376433781e-1 7.580690853272e-1 4.686864252847e-1 5.066193511111e-1 1.801125682405e-1 4.877415468838e-1 4.756665560732e-2 3.289733506914e-2 4.733116390791e-3 2.881945282613e-2 4.754862348886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990142255750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768402497020e-1 5.204603499699e-1 4.402070812574e-1 7.512150235530e-1 4.454847508037e-1 5.084057775755e-1 1.770650163986e-1 5.066308087638e-1 4.781210992143e-2 3.302939594814e-2 2.327817239477e-3 3.329689170604e-2 4.736698291113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993777305067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739738130263e-1 5.195784522679e-1 4.509093986193e-1 7.519146467913e-1 4.347098089295e-1 5.025627337054e-1 1.837679742024e-1 5.132800123724e-1 4.770924000330e-2 3.200342812369e-2 3.032798731317e-3 3.352252745322e-2 4.681247084105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014469622379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911852124972e-1 5.104838307949e-1 4.460363972464e-1 7.428605979813e-1 4.686242828639e-1 5.110581780864e-1 1.938006585386e-1 4.875082935644e-1 4.761222039571e-2 3.345517617266e-2 6.729142025875e-3 2.795817554026e-2 4.715745667095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981439890210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878160343648e-1 5.846916500830e-1 3.814434799905e-1 5.871441476553e-1 4.000813254389e-1 5.493038059424e-1 2.952583907280e-1 5.158381808000e-1 5.001109040541e-2 6.155039354423e-2 5.993133199417e-2 5.452605235747e-2 5.384400690579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015095341876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940689604512e-1 5.090425396088e-1 4.635799070282e-1 7.614608063542e-1 4.458148697451e-1 4.797832417805e-1 1.791102836648e-1 5.198467042336e-1 4.607507846632e-2 2.662155984360e-2 4.437679972251e-3 3.630269559948e-2 4.895101512803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999496730287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768100652358e-1 5.180614019373e-1 4.452190066480e-1 7.634776028341e-1 4.398446268215e-1 5.063544378154e-1 1.788414742235e-1 5.052322969354e-1 4.810602197319e-2 3.403631577199e-2 2.400372496204e-3 3.436915875460e-2 4.674394884010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995510981343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719129799126e-1 5.216269065355e-1 4.404190812025e-1 7.514208178369e-1 4.403640950966e-1 5.147116636909e-1 1.786878074725e-1 5.127357698111e-1 4.810443409201e-2 3.275564382201e-2 1.975190799301e-3 3.327755613367e-2 4.751903493723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997376444810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829881127088e-1 5.160663531293e-1 4.472601659516e-1 7.606931430552e-1 4.419709417299e-1 5.018457124705e-1 1.754698935251e-1 5.081772676051e-1 4.690139441504e-2 3.237038223318e-2 2.536981079678e-3 3.343184587295e-2 4.766425103339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998779140128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796544970358e-1 5.175136677976e-1 4.541045502578e-1 7.557684086012e-1 4.421309085025e-1 4.968731779302e-1 1.764694734589e-1 5.102372911483e-1 4.701720012900e-2 3.266923105130e-2 2.808349980399e-3 3.625483713200e-2 4.727754710296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020264731196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903307598732e-1 5.096570291611e-1 4.629804070090e-1 7.618188663877e-1 4.444192282057e-1 4.824785239664e-1 1.832359283106e-1 5.220753899250e-1 4.653265361492e-2 2.716962047786e-2 4.684566479478e-3 3.573658181364e-2 4.914517597139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996424677368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734571974234e-1 5.208009277446e-1 4.362452836318e-1 7.477699890009e-1 4.455103610185e-1 5.100414370162e-1 1.829874882181e-1 5.129620701926e-1 4.642098482989e-2 3.323400520365e-2 2.672608411580e-3 3.489057322928e-2 4.943175144787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993140540338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753582623673e-1 5.196985632114e-1 4.433926911217e-1 7.559295468325e-1 4.350759979007e-1 5.108216378974e-1 1.757408774221e-1 5.144755127246e-1 4.788084669475e-2 3.217469473546e-2 1.958440251239e-3 3.340490607933e-2 4.722856309969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997896173717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785475575757e-1 5.176636181376e-1 4.466087445944e-1 7.569445427415e-1 4.405935929088e-1 5.072376180829e-1 1.772505189577e-1 5.086455706094e-1 4.790595463357e-2 3.263544504752e-2 2.319536815259e-3 3.488921257649e-2 4.665426103587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996541996025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776003979032e-1 5.188980165644e-1 4.388187386092e-1 7.585090947150e-1 4.402457319256e-1 5.108505070132e-1 1.738903452052e-1 5.141804355001e-1 4.748817624765e-2 3.288900668564e-2 1.739935232627e-3 3.341428745472e-2 4.801732296821e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992200252874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206121841031e0 4.058528850585e-1 1.172249847480e0 1.130394088705e0 1.871723509097e0 1.454293693902e-1 7.942355374741e-2 -6.757357325720e-2 5.403029259266e-3 1.736914593705e-2 1.250008314334e-2 9.840010822786e-3 3.466462459679e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974156004091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183100734908e0 4.179027984590e-1 1.681770775106e0 1.132311817385e0 1.331940808050e0 -5.077558994523e-3 7.992118234775e-2 1.034284454045e-1 4.147512538727e-3 1.153157556090e-2 1.312465054536e-2 1.517540734609e-2 4.877855434777e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961920290020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167286224777e0 4.267325526112e-1 1.669287202152e0 1.126205084466e0 1.327433510846e0 1.807202446828e-3 8.488514154334e-2 1.085353759672e-1 4.177933478764e-3 1.185222163356e-2 1.336526971607e-2 1.536482698691e-2 4.987743394481e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.017911323778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.251401622605e0 3.813705976251e-1 1.196925783965e0 1.137160422258e0 1.887746001257e0 1.255985763036e-1 6.793225668027e-2 -7.707551637606e-2 5.198292032293e-3 1.685967158625e-2 1.213863041111e-2 9.320922959019e-3 3.334062471006e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999663951956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238941041692e0 3.880457446619e-1 1.700883296180e0 1.129067649456e0 1.361295431757e0 -1.876075680117e-2 7.545916735421e-2 7.899757708302e-2 3.878509240431e-3 1.097892630686e-2 1.166547608511e-2 1.451308085134e-2 4.698808089224e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979367339382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193019369517e0 4.121375664899e-1 1.674968660532e0 1.134684886712e0 1.343389577272e0 -3.664204523016e-3 7.701309189197e-2 9.928067128539e-2 4.259998547143e-3 1.139278610828e-2 1.310282468472e-2 1.487131671448e-2 4.910794150106e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990847201952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225155725374e0 3.964702112237e-1 1.168067514631e0 1.136339743608e0 1.867657627242e0 1.403847168387e-1 7.565006931794e-2 -6.606867506189e-2 5.012191682352e-3 1.675225523811e-2 1.258541329174e-2 9.232555791583e-3 3.607852774874e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994230355674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216497204394e0 4.015311130874e-1 1.664526243415e0 1.120261935252e0 1.394596094914e0 -6.244199328845e-3 7.891948535554e-2 7.593682220750e-2 3.773580733802e-3 1.151886908997e-2 1.224981708213e-2 1.565920871377e-2 5.004180757996e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982231193640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213623629059e0 4.025848571525e-1 1.185251866506e0 1.103699432018e0 1.855600164999e0 1.545286884984e-1 7.876915918286e-2 -6.026086303724e-2 5.145868276681e-3 1.667110493578e-2 1.359338183356e-2 9.276329774779e-3 3.747574441082e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005464199172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.242102456534e0 3.888361272911e-1 1.660580183461e0 1.117114578560e0 1.410772176423e0 -8.001269014703e-3 7.753585421299e-2 6.798639351000e-2 3.973009981653e-3 1.149741711867e-2 1.228554933843e-2 1.557965195855e-2 5.202069797113e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975205681679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198290270831e0 4.113906599606e-1 1.688391017482e0 1.108141853936e0 1.353132978363e0 -7.161942455191e-3 8.084481430837e-2 9.394796029063e-2 3.930602765166e-3 1.144462451473e-2 1.273929527578e-2 1.535879420216e-2 4.754752204526e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981786749751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200440212482e0 4.094698375072e-1 1.696958630288e0 1.112572571970e0 1.350057779872e0 -1.062108430492e-2 7.758365286095e-2 9.744681028332e-2 3.939758104899e-3 1.135893286936e-2 1.296981465054e-2 1.496430454868e-2 4.645528619073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970666799091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193177626986e0 4.135379784912e-1 1.684146954115e0 1.107903011220e0 1.340058286615e0 -5.293876555540e-3 8.238167721868e-2 1.056685448462e-1 4.281426830864e-3 1.142730944948e-2 1.321787449486e-2 1.518351109910e-2 4.976474280308e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964221908919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187495188190e0 4.176606847630e-1 1.676951480610e0 1.109853732092e0 1.329217409293e0 2.323676047495e-4 8.560113631983e-2 1.078345651746e-1 4.146952550641e-3 1.155403092248e-2 1.342014024731e-2 1.528240846371e-2 4.971812686805e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006571734309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.249261697535e0 3.830861721171e-1 1.701842006389e0 1.133366395209e0 1.363547175832e0 -1.943725789966e-2 7.189803584808e-2 7.714180411142e-2 3.785593220673e-3 1.087929551111e-2 1.215934157143e-2 1.444691511620e-2 4.594559748196e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006590422001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.249412138341e0 3.825652146752e-1 1.202932483967e0 1.123690268071e0 1.870081230057e0 1.317166860621e-1 6.985403884584e-2 -6.986434709289e-2 4.974374859699e-3 1.617284336522e-2 1.252292113403e-2 8.946808577568e-3 3.585761138144e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.152763672763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.402334255076e0 2.799775400180e-1 1.528586650306e0 1.168586202327e0 1.888682524210e0 -6.235288321094e-2 4.657715936047e-2 -1.339508506122e-1 2.140381103485e-3 1.228370563499e-2 1.034147697962e-2 8.254584786866e-3 1.302926783828e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980497945668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204276497529e0 4.075252084416e-1 1.686874710634e0 1.117248934205e0 1.348998720201e0 -7.290587828591e-3 7.604127111976e-2 9.833543351735e-2 4.213142923292e-3 1.136099498934e-2 1.323190879278e-2 1.492127151316e-2 4.760439631198e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.256221966704e-2" y3="-2.406703415951e-2" z3="9.029964506448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190129979635e0" y3="6.820653334412e-1" z3="8.444256719270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169641435609e0" y3="2.117219308828e0" z3="-1.737584220352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.349563742590e-2" y3="2.881087222152e0" z3="1.065642585957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512056057562e0" y3="-8.938890182491e-3" z3="1.254484516748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268887873003e0" y3="6.870676205642e-1" z3="-1.417182473295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279000852477e0" y3="2.173136127194e0" z3="-5.428928744373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515368026776e0" y3="2.857296291439e0" z3="2.480891823387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957793539521e0" y3="-6.106508134207e-3" z3="1.493007447999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717166867104e0" y3="7.048107310121e-1" z3="1.507545868706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695468193695e0" y3="2.126717683688e0" z3="1.816002211675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921413166764e0" y3="2.861787140422e0" z3="-5.522258585215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384696835496e0" y3="-2.856075051935e-2" z3="4.113562451936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191074242979e0" y3="6.686068053611e-1" z3="7.912580437025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213245980389e0" y3="2.111125555268e0" z3="-1.701120966929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434435503899e0" y3="2.852175902155e0" z3="1.115040929269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877236001764e0" y3="-1.975181193073e-2" z3="1.487070735098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645594242553e0" y3="7.110722012238e-1" z3="-2.296787939326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637718818991e0" y3="2.141991577410e0" z3="1.737148866165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851625669096e0" y3="2.844045402884e0" z3="3.578503758647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229693304429e1" y3="-2.413578742373e-2" z3="2.131904696885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106685049511e1" y3="6.898985514279e-1" z3="2.591820856394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106776901564e1" y3="2.133943028041e0" z3="3.219840288680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226286203211e1" y3="2.859901705280e0" z3="2.271809753403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472381145627e1" y3="9.819436650058e-3" z3="3.705483261274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351799078447e1" y3="6.813875901309e-1" z3="1.541991158213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349372504259e1" y3="2.133012742833e0" z3="-6.721154890814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476288637590e1" y3="2.888920237889e0" z3="-4.316137631277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724718563244e1" y3="5.384713219796e-4" z3="-2.142872806872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594910552200e1" y3="7.617963386958e-1" z3="-1.959640931247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599876839060e1" y3="2.169083107458e0" z3="1.459465063481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719742615688e1" y3="2.838554846505e0" z3="2.290357338227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968771962688e1" y3="1.455888164881e-2" z3="1.192603017899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846473973611e1" y3="7.359670076115e-1" z3="8.961740120839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842138548338e1" y3="2.113572743154e0" z3="1.654480598424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964360656645e1" y3="2.857121043046e0" z3="-9.081305605036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.818626461974e-2" y3="4.249873648332e0" z3="2.002857089517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228106607953e0" y3="4.965575485721e0" z3="2.011958790563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226478408940e0" y3="6.394620169701e0" z3="2.519984166172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.979088087780e-4" y3="7.094767997659e0" z3="2.269251088488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495718652218e0" y3="4.269133587350e0" z3="3.215399298251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260610876101e0" y3="4.975679251021e0" z3="2.682707600120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238020971023e0" y3="6.376179420566e0" z3="2.588822695024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468526853889e0" y3="7.111225840727e0" z3="2.885922596683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941660314722e0" y3="4.280483890935e0" z3="2.402620578256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724148334613e0" y3="4.975891273389e0" z3="3.492043638381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720612619281e0" y3="6.398487929613e0" z3="2.918563064854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924953247263e0" y3="7.075901799592e0" z3="1.290572210575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400517218372e0" y3="4.243173341611e0" z3="2.149921648613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164101285838e0" y3="4.955591881737e0" z3="2.332485871834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158163123379e0" y3="6.381337959826e0" z3="1.926856601555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385026319733e0" y3="7.053395828379e0" z3="1.025539843535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842910710811e0" y3="4.253083917264e0" z3="3.635702250172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614410825290e0" y3="4.954938630883e0" z3="2.988057126894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605873897854e0" y3="6.365324791807e0" z3="2.009169735513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835152978051e0" y3="7.065016729114e0" z3="1.534017807840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227898285168e1" y3="4.262036856112e0" z3="2.785756049229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106161137688e1" y3="4.973892576009e0" z3="3.396241247417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104304228474e1" y3="6.394613776142e0" z3="2.619850189581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228901477106e1" y3="7.115363351863e0" z3="2.715380899574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474896624357e1" y3="4.316973549992e0" z3="2.248124375666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352699453077e1" y3="4.992693460729e0" z3="2.766848154507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352594299010e1" y3="6.400134713118e0" z3="3.386924961338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476319361461e1" y3="7.097326496976e0" z3="3.225055256814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722165710094e1" y3="4.274175738566e0" z3="1.917877786426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598443716633e1" y3="4.994194296797e0" z3="2.094766177936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596904325288e1" y3="6.396683072688e0" z3="1.917432322250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717658421178e1" y3="7.138555559759e0" z3="-1.131222501274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966753558877e1" y3="4.286205783106e0" z3="1.692461201154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843068323366e1" y3="4.957003414240e0" z3="1.322658059571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846903231686e1" y3="6.388425674917e0" z3="-1.238031491954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968829075334e1" y3="7.114579307499e0" z3="1.702539863733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.258271185151e-2" y3="8.491583987005e0" z3="1.250611466304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226816456690e0" y3="9.220615117379e0" z3="1.740058721344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230798315957e0" y3="1.065552835344e1" z3="1.794033792888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.830861152860e-2" y3="1.137505066606e1" z3="8.545771289146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451409035627e0" y3="8.483981615030e0" z3="1.832808458074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215669137922e0" y3="9.188991790774e0" z3="-8.557218968848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239261716185e0" y3="1.067471225605e1" z3="-1.468648659960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483766280775e0" y3="1.136735433040e1" z3="2.003569329596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901214837995e0" y3="8.486569195596e0" z3="-2.087529843817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653440247242e0" y3="9.245350552344e0" z3="-7.456235309100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686397818512e0" y3="1.066955079536e1" z3="2.073202294567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912200822742e0" y3="1.135575606845e1" z3="2.459546050031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405492670180e0" y3="8.481383445806e0" z3="-1.595243361129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154979485952e0" y3="9.242576668101e0" z3="-2.667182579313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138059496974e0" y3="1.066120525368e1" z3="7.572540251602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.348924918386e0" y3="1.133619237918e1" z3="1.872134607272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820282195422e0" y3="8.492512969937e0" z3="-1.221873369465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600906572249e0" y3="9.237395301365e0" z3="1.135127066180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588795358416e0" y3="1.060602111384e1" z3="1.787425290441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837955129077e0" y3="1.132386243860e1" z3="2.227468443002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230873193006e1" y3="8.483713297142e0" z3="1.174620998895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110019297479e1" y3="9.231549789568e0" z3="-1.848689209240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107332200585e1" y3="1.065939170794e1" z3="9.775385179873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227777744408e1" y3="1.135237812191e1" z3="1.151911626407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479174836422e1" y3="8.512571657755e0" z3="2.184977860639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355739309116e1" y3="9.172863123374e0" z3="-9.062672337311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354295942369e1" y3="1.068595788893e1" z3="-1.700393479818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478834590729e1" y3="1.140388574988e1" z3="7.026289884557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721457734587e1" y3="8.561828345205e0" z3="1.840068143007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598303203000e1" y3="9.250759014155e0" z3="2.094247511547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599147609398e1" y3="1.068821679223e1" z3="1.240830098034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723004413216e1" y3="1.137194393155e1" z3="9.707142197667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965768689453e1" y3="8.519986931125e0" z3="2.064451777339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842560117330e1" y3="9.246915809843e0" z3="2.343578927528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842807232271e1" y3="1.067466994383e1" z3="2.413403392493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967613718103e1" y3="1.136786270465e1" z3="2.455356554020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.363651792482e-3" y3="1.276183805961e1" z3="9.446964737992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197486642540e0" y3="1.349379849460e1" z3="2.042269690160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215004503307e0" y3="1.490278579331e1" z3="1.081290650613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.011987949145e-3" y3="1.560765223719e1" z3="-2.675747675951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497685646491e0" y3="1.276331428852e1" z3="2.230217332833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264791833888e0" y3="1.344307783978e1" z3="-1.274689940954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281532721232e0" y3="1.490726799469e1" z3="-2.340738183548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491615361747e0" y3="1.562124275846e1" z3="1.572357758765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914864921755e0" y3="1.277004976685e1" z3="3.432387186933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696386797813e0" y3="1.348022010871e1" z3="3.202262738679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693829309679e0" y3="1.492112500688e1" z3="2.964112608870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926434723746e0" y3="1.561609199344e1" z3="2.769624364398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360362523961e0" y3="1.274959881286e1" z3="3.187920506807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146439584572e0" y3="1.347491378741e1" z3="3.350167795170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150668239335e0" y3="1.488833774935e1" z3="2.899624773040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375258946668e0" y3="1.555995141970e1" z3="2.052312211220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840987371061e0" y3="1.272623081611e1" z3="2.941453962180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587086453994e0" y3="1.344575178705e1" z3="3.247562553477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573731552099e0" y3="1.484840995405e1" z3="2.398551551338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814881331045e0" y3="1.554741088317e1" z3="-1.324207022453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230273242084e1" y3="1.274268450642e1" z3="2.707732838355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106392400087e1" y3="1.341067485958e1" z3="3.132283543492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108222808705e1" y3="1.482247091084e1" z3="-2.656504361700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232669761049e1" y3="1.556361063466e1" z3="1.212575749809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474272480651e1" y3="1.280783384084e1" z3="1.029534116914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353531178664e1" y3="1.348059670421e1" z3="2.164491299598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353208206437e1" y3="1.491051600380e1" z3="2.276357031893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477240904785e1" y3="1.565437077542e1" z3="2.670382613956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725675568643e1" y3="1.282137877144e1" z3="-1.184445473379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596572934364e1" y3="1.357765910527e1" z3="-6.824168463869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599507329932e1" y3="1.497277720018e1" z3="3.168503891223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722809335600e1" y3="1.563486964607e1" z3="3.000983460764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968860550067e1" y3="1.279039189023e1" z3="2.700693578293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848993628054e1" y3="1.351891961300e1" z3="2.255385502725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846971007127e1" y3="1.491387822176e1" z3="2.668188557257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969423526761e1" y3="1.561511221248e1" z3="2.012596335443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.572875868907e-3" y3="1.707869852742e1" z3="-2.176257538880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236293130169e0" y3="1.776550682454e1" z3="1.043924131895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218051591818e0" y3="1.917020561352e1" z3="1.445460278079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.022617276261e-2" y3="1.986062140421e1" z3="1.152997042178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480973435254e0" y3="1.702984176817e1" z3="2.018182058573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273217168093e0" y3="1.775781381815e1" z3="5.012214838957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262852536615e0" y3="1.914298081223e1" z3="1.032266486022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502860980727e0" y3="1.985397304406e1" z3="1.671673229322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919666199467e0" y3="1.700952234992e1" z3="1.566671000953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719869342435e0" y3="1.772576914069e1" z3="2.319151232352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720559367080e0" y3="1.914826194992e1" z3="1.773294848866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954604119381e0" y3="1.985331022555e1" z3="1.153848757199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426174054815e0" y3="1.697172493631e1" z3="-1.775668474440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137776512130e0" y3="1.771892073867e1" z3="-2.170867086596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166297626263e0" y3="1.916057076508e1" z3="-1.040746611419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387262814474e0" y3="1.983603060534e1" z3="2.427640043546e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852554047521e0" y3="1.701125238406e1" z3="-1.088240982917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654923594601e0" y3="1.772467591887e1" z3="5.056645235149e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637105991660e0" y3="1.912174424855e1" z3="7.688438391296e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858153723076e0" y3="1.983013349340e1" z3="9.559293471384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229652802504e1" y3="1.697340165033e1" z3="-2.069251486698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105269271161e1" y3="1.770405773712e1" z3="9.700907955233e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107460292895e1" y3="1.911191842270e1" z3="7.419798599380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230611997398e1" y3="1.983792357183e1" z3="7.919614413419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479405872897e1" y3="1.703572061406e1" z3="1.314112989171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357582923612e1" y3="1.773914183845e1" z3="-2.277577568857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353936829477e1" y3="1.917827858745e1" z3="-1.569500808076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475477379641e1" y3="1.987372184129e1" z3="1.194823528764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723388286831e1" y3="1.704364524903e1" z3="2.763198227348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600770544282e1" y3="1.774301389526e1" z3="1.834735666864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600535231586e1" y3="1.916250506054e1" z3="4.354074370908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721470311425e1" y3="1.983983436760e1" z3="1.632265409983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969071672440e1" y3="1.704803488033e1" z3="1.773347485371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845708100380e1" y3="1.774621925525e1" z3="2.188108640098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844363100195e1" y3="1.915431359538e1" z3="1.357266681499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966988622458e1" y3="1.986913738857e1" z3="1.393144163233e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.745051019175e-2" y3="1.638948889766e1" z3="-1.498893835505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.751642688730e0" y3="1.725226758942e1" z3="-1.441654717964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293548414833e1" y3="1.729186244619e1" z3="-1.456563602068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381466387624e0" y3="1.411883700145e1" z3="-1.464834245619e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043190550700e1" y3="1.504132987553e1" z3="-1.347337031010e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664490497296e1" y3="1.333160845630e1" z3="-1.336753500326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301650947298e0" y3="9.925494427690e0" z3="-1.382317831593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.837775563313e0" y3="8.863548151205e0" z3="-1.482620892583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356561383103e1" y3="9.891922270341e0" z3="-1.380552727908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.137750619761e0" y3="8.876305401813e0" z3="-1.410438585172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043562404638e1" y3="8.864805721556e0" z3="-1.410170145652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783435016468e1" y3="6.785036932025e0" z3="-1.373506018114e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867671413188e0" y3="2.508056803186e0" z3="-1.377507228839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506274358814e0" y3="2.517351641000e0" z3="-1.355942001770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.412497461210e1" y3="2.510315283656e0" z3="-1.334554140283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290983252442e0" y3="1.457909441053e0" z3="-1.374211760448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.721949223948e0" y3="1.063589508477e0" z3="-1.574316942204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661343856668e1" y3="4.505622165584e-1" z3="-1.456285210088e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0126,-.0241,.0903;-1.1901,.6821,.0844;-1.1696,2.1172,-.1738;.0335,2.8811,.1066;2.5121,-.0089,.1254;1.2689,.6871,-.1417;1.279,2.1731,-.0543;2.5154,2.8573,.2481;4.9578,-.0061,.1493;3.7172,.7048,.1508;3.6955,2.1267,.1816;4.9214,2.8618,-.0552;7.3847,-.0286,.0411;6.1911,.6686,.0791;6.2132,2.1111,-.1701;7.4344,2.8522,.1115;9.8772,-.0198,.1487;8.6456,.7111,-.2297;8.6377,2.142,.1737;9.8516,2.844,.3579;12.2969,-.0241,.2132;11.0669,.6899,.2592;11.0678,2.1339,.322;12.2629,2.8599,.2272;14.7238,.0098,.0371;13.518,.6814,.1542;13.4937,2.133,-.0672;14.7629,2.8889,-.0432;17.2472,.0005,-.2143;15.9491,.7618,-.196;15.9988,2.1691,.1459;17.1974,2.8386,.229;19.6877,.0146,.1193;18.4647,.736,.0896;18.4214,2.1136,.1654;19.6436,2.8571,-.0908;.0182,4.2499,.2003;-1.2281,4.9656,.2012;-1.2265,6.3946,.252;.0004,7.0948,.2269;2.4957,4.2691,.3215;1.2606,4.9757,.2683;1.238,6.3762,.2589;2.4685,7.1112,.2886;4.9417,4.2805,.2403;3.7241,4.9759,.3492;3.7206,6.3985,.2919;4.925,7.0759,.1291;7.4005,4.2432,.215;6.1641,4.9556,.2332;6.1582,6.3813,.1927;7.385,7.0534,.1026;9.8429,4.2531,.3636;8.6144,4.9549,.2988;8.6059,6.3653,.2009;9.8352,7.065,.1534;12.279,4.262,.2786;11.0616,4.9739,.3396;11.043,6.3946,.262;12.289,7.1154,.2715;14.749,4.317,.2248;13.527,4.9927,.2767;13.5259,6.4001,.3387;14.7632,7.0973,.3225;17.2217,4.2742,.1918;15.9844,4.9942,.2095;15.969,6.3967,.1917;17.1766,7.1386,-.1131;19.6675,4.2862,.1692;18.4307,4.957,.1323;18.469,6.3884,-.1238;19.6883,7.1146,.1703;-.0326,8.4916,.1251;-1.2268,9.2206,.174;-1.2308,10.6555,.1794;-.0183,11.3751,.0855;2.4514,8.484,.1833;1.2157,9.189,-.0856;1.2393,10.6747,-.1469;2.4838,11.3674,.2004;4.9012,8.4866,-.2088;3.6534,9.2454,-.0746;3.6864,10.6696,.2073;4.9122,11.3558,.246;7.4055,8.4814,-.1595;6.155,9.2426,-.2667;6.1381,10.6612,.0757;7.3489,11.3362,.1872;9.8203,8.4925,-.1222;8.6009,9.2374,.1135;8.5888,10.606,.1787;9.838,11.3239,.2227;12.3087,8.4837,.1175;11.1002,9.2315,-.1849;11.0733,10.6594,.0978;12.2778,11.3524,.1152;14.7917,8.5126,.2185;13.5574,9.1729,-.0906;13.543,10.686,-.17;14.7883,11.4039,.0703;17.2146,8.5618,.184;15.983,9.2508,.2094;15.9915,10.6882,.1241;17.23,11.3719,.0971;19.6577,8.52,.2064;18.4256,9.2469,.2344;18.4281,10.6747,.2413;19.6761,11.3679,.2455;.0024,12.7618,.0945;-1.1975,13.4938,.2042;-1.215,14.9028,.1081;-.004,15.6077,-.2676;2.4977,12.7633,.223;1.2648,13.4431,-.1275;1.2815,14.9073,-.2341;2.4916,15.6212,.1572;4.9149,12.77,.3432;3.6964,13.4802,.3202;3.6938,14.9211,.2964;4.9264,15.6161,.277;7.3604,12.7496,.3188;6.1464,13.4749,.335;6.1507,14.8883,.29;7.3753,15.56,.2052;9.841,12.7262,.2941;8.5871,13.4458,.3248;8.5737,14.8484,.2399;9.8149,15.5474,-.1324;12.3027,12.7427,.2708;11.0639,13.4107,.3132;11.0822,14.8225,-.0266;12.3267,15.5636,.1213;14.7427,12.8078,.103;13.5353,13.4806,.2164;13.5321,14.9105,.2276;14.7724,15.6544,.267;17.2568,12.8214,-.1184;15.9657,13.5777,-.0682;15.9951,14.9728,.3169;17.2281,15.6349,.3001;19.6886,12.7904,.2701;18.4899,13.5189,.2255;18.4697,14.9139,.2668;19.6942,15.6151,.2013;.0076,17.0787,-.2176;-1.2363,17.7655,.1044;-1.2181,19.1702,.1445;.0202,19.8606,.1153;2.481,17.0298,.2018;1.2732,17.7578,.0501;1.2629,19.143,.1032;2.5029,19.854,.1672;4.9197,17.0095,.1567;3.7199,17.7258,.2319;3.7206,19.1483,.1773;4.9546,19.8533,.1154;7.4262,16.9717,-.1776;6.1378,17.7189,-.2171;6.1663,19.1606,-.0104;7.3873,19.836,.0024;9.8526,17.0113,-.0109;8.6549,17.7247,.0005;8.6371,19.1217,.0077;9.8582,19.8301,.0956;12.2965,16.9734,-.2069;11.0527,17.7041,.0097;11.0746,19.1119,.0742;12.3061,19.8379,.0792;14.7941,17.0357,.1314;13.5758,17.7391,-.2278;13.5394,19.1783,-.0157;14.7548,19.8737,.0119;17.2339,17.0436,.2763;16.0077,17.743,.1835;16.0054,19.1625,.0435;17.2147,19.8398,.0163;19.6907,17.048,.1773;18.4571,17.7462,.2188;18.4436,19.1543,.1357;19.6699,19.8691,.1393;-.0875,16.3895,-1.4989;6.7516,17.2523,-1.4417;12.9355,17.2919,-1.4566;1.3815,14.1188,-1.4648;10.4319,15.0413,-1.3473;16.6449,13.3316,-1.3368;1.3017,9.9255,-1.3823;6.8378,8.8635,-1.4826;13.5656,9.8919,-1.3806;4.1378,8.8763,-1.4104;10.4356,8.8648,-1.4102;17.8344,6.785,-1.3735;-1.8677,2.5081,-1.3775;5.5063,2.5174,-1.3559;14.125,2.5103,-1.3346;1.291,1.4579,-1.3742;8.7219,1.0636,-1.5743;16.6134,.4506,-1.4563;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="65">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.256221966704e-2" y3="-2.406703415951e-2" z3="9.029964506448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190129979635e0" y3="6.820653334412e-1" z3="8.444256719270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169641435609e0" y3="2.117219308828e0" z3="-1.737584220352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.349563742590e-2" y3="2.881087222152e0" z3="1.065642585957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512056057562e0" y3="-8.938890182491e-3" z3="1.254484516748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268887873003e0" y3="6.870676205642e-1" z3="-1.417182473295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279000852477e0" y3="2.173136127194e0" z3="-5.428928744373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515368026776e0" y3="2.857296291439e0" z3="2.480891823387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957793539521e0" y3="-6.106508134207e-3" z3="1.493007447999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717166867104e0" y3="7.048107310121e-1" z3="1.507545868706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695468193695e0" y3="2.126717683688e0" z3="1.816002211675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921413166764e0" y3="2.861787140422e0" z3="-5.522258585215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384696835496e0" y3="-2.856075051935e-2" z3="4.113562451936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.191074242979e0" y3="6.686068053611e-1" z3="7.912580437025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213245980389e0" y3="2.111125555268e0" z3="-1.701120966929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434435503899e0" y3="2.852175902155e0" z3="1.115040929269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877236001764e0" y3="-1.975181193073e-2" z3="1.487070735098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645594242553e0" y3="7.110722012238e-1" z3="-2.296787939326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637718818991e0" y3="2.141991577410e0" z3="1.737148866165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851625669096e0" y3="2.844045402884e0" z3="3.578503758647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229693304429e1" y3="-2.413578742373e-2" z3="2.131904696885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106685049511e1" y3="6.898985514279e-1" z3="2.591820856394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106776901564e1" y3="2.133943028041e0" z3="3.219840288680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226286203211e1" y3="2.859901705280e0" z3="2.271809753403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472381145627e1" y3="9.819436650058e-3" z3="3.705483261274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351799078447e1" y3="6.813875901309e-1" z3="1.541991158213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349372504259e1" y3="2.133012742833e0" z3="-6.721154890814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476288637590e1" y3="2.888920237889e0" z3="-4.316137631277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724718563244e1" y3="5.384713219796e-4" z3="-2.142872806872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594910552200e1" y3="7.617963386958e-1" z3="-1.959640931247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599876839060e1" y3="2.169083107458e0" z3="1.459465063481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719742615688e1" y3="2.838554846505e0" z3="2.290357338227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968771962688e1" y3="1.455888164881e-2" z3="1.192603017899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846473973611e1" y3="7.359670076115e-1" z3="8.961740120839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842138548338e1" y3="2.113572743154e0" z3="1.654480598424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964360656645e1" y3="2.857121043046e0" z3="-9.081305605036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.818626461974e-2" y3="4.249873648332e0" z3="2.002857089517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228106607953e0" y3="4.965575485721e0" z3="2.011958790563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226478408940e0" y3="6.394620169701e0" z3="2.519984166172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.979088087780e-4" y3="7.094767997659e0" z3="2.269251088488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495718652218e0" y3="4.269133587350e0" z3="3.215399298251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260610876101e0" y3="4.975679251021e0" z3="2.682707600120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238020971023e0" y3="6.376179420566e0" z3="2.588822695024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468526853889e0" y3="7.111225840727e0" z3="2.885922596683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941660314722e0" y3="4.280483890935e0" z3="2.402620578256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724148334613e0" y3="4.975891273389e0" z3="3.492043638381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720612619281e0" y3="6.398487929613e0" z3="2.918563064854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924953247263e0" y3="7.075901799592e0" z3="1.290572210575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400517218372e0" y3="4.243173341611e0" z3="2.149921648613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164101285838e0" y3="4.955591881737e0" z3="2.332485871834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158163123379e0" y3="6.381337959826e0" z3="1.926856601555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385026319733e0" y3="7.053395828379e0" z3="1.025539843535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842910710811e0" y3="4.253083917264e0" z3="3.635702250172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614410825290e0" y3="4.954938630883e0" z3="2.988057126894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605873897854e0" y3="6.365324791807e0" z3="2.009169735513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835152978051e0" y3="7.065016729114e0" z3="1.534017807840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227898285168e1" y3="4.262036856112e0" z3="2.785756049229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106161137688e1" y3="4.973892576009e0" z3="3.396241247417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104304228474e1" y3="6.394613776142e0" z3="2.619850189581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228901477106e1" y3="7.115363351863e0" z3="2.715380899574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474896624357e1" y3="4.316973549992e0" z3="2.248124375666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352699453077e1" y3="4.992693460729e0" z3="2.766848154507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352594299010e1" y3="6.400134713118e0" z3="3.386924961338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476319361461e1" y3="7.097326496976e0" z3="3.225055256814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722165710094e1" y3="4.274175738566e0" z3="1.917877786426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598443716633e1" y3="4.994194296797e0" z3="2.094766177936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596904325288e1" y3="6.396683072688e0" z3="1.917432322250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717658421178e1" y3="7.138555559759e0" z3="-1.131222501274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966753558877e1" y3="4.286205783106e0" z3="1.692461201154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843068323366e1" y3="4.957003414240e0" z3="1.322658059571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846903231686e1" y3="6.388425674917e0" z3="-1.238031491954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968829075334e1" y3="7.114579307499e0" z3="1.702539863733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.258271185151e-2" y3="8.491583987005e0" z3="1.250611466304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226816456690e0" y3="9.220615117379e0" z3="1.740058721344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230798315957e0" y3="1.065552835344e1" z3="1.794033792888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.830861152860e-2" y3="1.137505066606e1" z3="8.545771289146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451409035627e0" y3="8.483981615030e0" z3="1.832808458074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215669137922e0" y3="9.188991790774e0" z3="-8.557218968848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239261716185e0" y3="1.067471225605e1" z3="-1.468648659960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483766280775e0" y3="1.136735433040e1" z3="2.003569329596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901214837995e0" y3="8.486569195596e0" z3="-2.087529843817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653440247242e0" y3="9.245350552344e0" z3="-7.456235309100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686397818512e0" y3="1.066955079536e1" z3="2.073202294567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912200822742e0" y3="1.135575606845e1" z3="2.459546050031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405492670180e0" y3="8.481383445806e0" z3="-1.595243361129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154979485952e0" y3="9.242576668101e0" z3="-2.667182579313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138059496974e0" y3="1.066120525368e1" z3="7.572540251602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.348924918386e0" y3="1.133619237918e1" z3="1.872134607272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820282195422e0" y3="8.492512969937e0" z3="-1.221873369465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600906572249e0" y3="9.237395301365e0" z3="1.135127066180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588795358416e0" y3="1.060602111384e1" z3="1.787425290441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837955129077e0" y3="1.132386243860e1" z3="2.227468443002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230873193006e1" y3="8.483713297142e0" z3="1.174620998895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110019297479e1" y3="9.231549789568e0" z3="-1.848689209240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107332200585e1" y3="1.065939170794e1" z3="9.775385179873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227777744408e1" y3="1.135237812191e1" z3="1.151911626407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479174836422e1" y3="8.512571657755e0" z3="2.184977860639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355739309116e1" y3="9.172863123374e0" z3="-9.062672337311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354295942369e1" y3="1.068595788893e1" z3="-1.700393479818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478834590729e1" y3="1.140388574988e1" z3="7.026289884557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721457734587e1" y3="8.561828345205e0" z3="1.840068143007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598303203000e1" y3="9.250759014155e0" z3="2.094247511547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599147609398e1" y3="1.068821679223e1" z3="1.240830098034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723004413216e1" y3="1.137194393155e1" z3="9.707142197667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965768689453e1" y3="8.519986931125e0" z3="2.064451777339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842560117330e1" y3="9.246915809843e0" z3="2.343578927528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842807232271e1" y3="1.067466994383e1" z3="2.413403392493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967613718103e1" y3="1.136786270465e1" z3="2.455356554020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.363651792482e-3" y3="1.276183805961e1" z3="9.446964737992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.197486642540e0" y3="1.349379849460e1" z3="2.042269690160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215004503307e0" y3="1.490278579331e1" z3="1.081290650613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.011987949145e-3" y3="1.560765223719e1" z3="-2.675747675951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497685646491e0" y3="1.276331428852e1" z3="2.230217332833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264791833888e0" y3="1.344307783978e1" z3="-1.274689940954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281532721232e0" y3="1.490726799469e1" z3="-2.340738183548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491615361747e0" y3="1.562124275846e1" z3="1.572357758765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914864921755e0" y3="1.277004976685e1" z3="3.432387186933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696386797813e0" y3="1.348022010871e1" z3="3.202262738679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693829309679e0" y3="1.492112500688e1" z3="2.964112608870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926434723746e0" y3="1.561609199344e1" z3="2.769624364398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360362523961e0" y3="1.274959881286e1" z3="3.187920506807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146439584572e0" y3="1.347491378741e1" z3="3.350167795170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150668239335e0" y3="1.488833774935e1" z3="2.899624773040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375258946668e0" y3="1.555995141970e1" z3="2.052312211220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840987371061e0" y3="1.272623081611e1" z3="2.941453962180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587086453994e0" y3="1.344575178705e1" z3="3.247562553477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.573731552099e0" y3="1.484840995405e1" z3="2.398551551338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814881331045e0" y3="1.554741088317e1" z3="-1.324207022453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230273242084e1" y3="1.274268450642e1" z3="2.707732838355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106392400087e1" y3="1.341067485958e1" z3="3.132283543492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108222808705e1" y3="1.482247091084e1" z3="-2.656504361700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232669761049e1" y3="1.556361063466e1" z3="1.212575749809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474272480651e1" y3="1.280783384084e1" z3="1.029534116914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353531178664e1" y3="1.348059670421e1" z3="2.164491299598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353208206437e1" y3="1.491051600380e1" z3="2.276357031893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477240904785e1" y3="1.565437077542e1" z3="2.670382613956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725675568643e1" y3="1.282137877144e1" z3="-1.184445473379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596572934364e1" y3="1.357765910527e1" z3="-6.824168463869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599507329932e1" y3="1.497277720018e1" z3="3.168503891223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722809335600e1" y3="1.563486964607e1" z3="3.000983460764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968860550067e1" y3="1.279039189023e1" z3="2.700693578293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848993628054e1" y3="1.351891961300e1" z3="2.255385502725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846971007127e1" y3="1.491387822176e1" z3="2.668188557257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969423526761e1" y3="1.561511221248e1" z3="2.012596335443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.572875868907e-3" y3="1.707869852742e1" z3="-2.176257538880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236293130169e0" y3="1.776550682454e1" z3="1.043924131895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218051591818e0" y3="1.917020561352e1" z3="1.445460278079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.022617276261e-2" y3="1.986062140421e1" z3="1.152997042178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480973435254e0" y3="1.702984176817e1" z3="2.018182058573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273217168093e0" y3="1.775781381815e1" z3="5.012214838957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262852536615e0" y3="1.914298081223e1" z3="1.032266486022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502860980727e0" y3="1.985397304406e1" z3="1.671673229322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919666199467e0" y3="1.700952234992e1" z3="1.566671000953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719869342435e0" y3="1.772576914069e1" z3="2.319151232352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720559367080e0" y3="1.914826194992e1" z3="1.773294848866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954604119381e0" y3="1.985331022555e1" z3="1.153848757199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426174054815e0" y3="1.697172493631e1" z3="-1.775668474440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.137776512130e0" y3="1.771892073867e1" z3="-2.170867086596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166297626263e0" y3="1.916057076508e1" z3="-1.040746611419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387262814474e0" y3="1.983603060534e1" z3="2.427640043546e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852554047521e0" y3="1.701125238406e1" z3="-1.088240982917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654923594601e0" y3="1.772467591887e1" z3="5.056645235149e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637105991660e0" y3="1.912174424855e1" z3="7.688438391296e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858153723076e0" y3="1.983013349340e1" z3="9.559293471384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229652802504e1" y3="1.697340165033e1" z3="-2.069251486698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105269271161e1" y3="1.770405773712e1" z3="9.700907955233e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107460292895e1" y3="1.911191842270e1" z3="7.419798599380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230611997398e1" y3="1.983792357183e1" z3="7.919614413419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479405872897e1" y3="1.703572061406e1" z3="1.314112989171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357582923612e1" y3="1.773914183845e1" z3="-2.277577568857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353936829477e1" y3="1.917827858745e1" z3="-1.569500808076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475477379641e1" y3="1.987372184129e1" z3="1.194823528764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723388286831e1" y3="1.704364524903e1" z3="2.763198227348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600770544282e1" y3="1.774301389526e1" z3="1.834735666864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600535231586e1" y3="1.916250506054e1" z3="4.354074370908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721470311425e1" y3="1.983983436760e1" z3="1.632265409983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969071672440e1" y3="1.704803488033e1" z3="1.773347485371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845708100380e1" y3="1.774621925525e1" z3="2.188108640098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844363100195e1" y3="1.915431359538e1" z3="1.357266681499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966988622458e1" y3="1.986913738857e1" z3="1.393144163233e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.745051019175e-2" y3="1.638948889766e1" z3="-1.498893835505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.751642688730e0" y3="1.725226758942e1" z3="-1.441654717964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.293548414833e1" y3="1.729186244619e1" z3="-1.456563602068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381466387624e0" y3="1.411883700145e1" z3="-1.464834245619e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043190550700e1" y3="1.504132987553e1" z3="-1.347337031010e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664490497296e1" y3="1.333160845630e1" z3="-1.336753500326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301650947298e0" y3="9.925494427690e0" z3="-1.382317831593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.837775563313e0" y3="8.863548151205e0" z3="-1.482620892583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356561383103e1" y3="9.891922270341e0" z3="-1.380552727908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.137750619761e0" y3="8.876305401813e0" z3="-1.410438585172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043562404638e1" y3="8.864805721556e0" z3="-1.410170145652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783435016468e1" y3="6.785036932025e0" z3="-1.373506018114e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867671413188e0" y3="2.508056803186e0" z3="-1.377507228839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506274358814e0" y3="2.517351641000e0" z3="-1.355942001770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.412497461210e1" y3="2.510315283656e0" z3="-1.334554140283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290983252442e0" y3="1.457909441053e0" z3="-1.374211760448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.721949223948e0" y3="1.063589508477e0" z3="-1.574316942204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661343856668e1" y3="4.505622165584e-1" z3="-1.456285210088e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0126,-.0241,.0903;-1.1901,.6821,.0844;-1.1696,2.1172,-.1738;.0335,2.8811,.1066;2.5121,-.0089,.1254;1.2689,.6871,-.1417;1.279,2.1731,-.0543;2.5154,2.8573,.2481;4.9578,-.0061,.1493;3.7172,.7048,.1508;3.6955,2.1267,.1816;4.9214,2.8618,-.0552;7.3847,-.0286,.0411;6.1911,.6686,.0791;6.2132,2.1111,-.1701;7.4344,2.8522,.1115;9.8772,-.0198,.1487;8.6456,.7111,-.2297;8.6377,2.142,.1737;9.8516,2.844,.3579;12.2969,-.0241,.2132;11.0669,.6899,.2592;11.0678,2.1339,.322;12.2629,2.8599,.2272;14.7238,.0098,.0371;13.518,.6814,.1542;13.4937,2.133,-.0672;14.7629,2.8889,-.0432;17.2472,.0005,-.2143;15.9491,.7618,-.196;15.9988,2.1691,.1459;17.1974,2.8386,.229;19.6877,.0146,.1193;18.4647,.736,.0896;18.4214,2.1136,.1654;19.6436,2.8571,-.0908;.0182,4.2499,.2003;-1.2281,4.9656,.2012;-1.2265,6.3946,.252;.0004,7.0948,.2269;2.4957,4.2691,.3215;1.2606,4.9757,.2683;1.238,6.3762,.2589;2.4685,7.1112,.2886;4.9417,4.2805,.2403;3.7241,4.9759,.3492;3.7206,6.3985,.2919;4.925,7.0759,.1291;7.4005,4.2432,.215;6.1641,4.9556,.2332;6.1582,6.3813,.1927;7.385,7.0534,.1026;9.8429,4.2531,.3636;8.6144,4.9549,.2988;8.6059,6.3653,.2009;9.8352,7.065,.1534;12.279,4.262,.2786;11.0616,4.9739,.3396;11.043,6.3946,.262;12.289,7.1154,.2715;14.749,4.317,.2248;13.527,4.9927,.2767;13.5259,6.4001,.3387;14.7632,7.0973,.3225;17.2217,4.2742,.1918;15.9844,4.9942,.2095;15.969,6.3967,.1917;17.1766,7.1386,-.1131;19.6675,4.2862,.1692;18.4307,4.957,.1323;18.469,6.3884,-.1238;19.6883,7.1146,.1703;-.0326,8.4916,.1251;-1.2268,9.2206,.174;-1.2308,10.6555,.1794;-.0183,11.3751,.0855;2.4514,8.484,.1833;1.2157,9.189,-.0856;1.2393,10.6747,-.1469;2.4838,11.3674,.2004;4.9012,8.4866,-.2088;3.6534,9.2454,-.0746;3.6864,10.6696,.2073;4.9122,11.3558,.246;7.4055,8.4814,-.1595;6.155,9.2426,-.2667;6.1381,10.6612,.0757;7.3489,11.3362,.1872;9.8203,8.4925,-.1222;8.6009,9.2374,.1135;8.5888,10.606,.1787;9.838,11.3239,.2227;12.3087,8.4837,.1175;11.1002,9.2315,-.1849;11.0733,10.6594,.0978;12.2778,11.3524,.1152;14.7917,8.5126,.2185;13.5574,9.1729,-.0906;13.543,10.686,-.17;14.7883,11.4039,.0703;17.2146,8.5618,.184;15.983,9.2508,.2094;15.9915,10.6882,.1241;17.23,11.3719,.0971;19.6577,8.52,.2064;18.4256,9.2469,.2344;18.4281,10.6747,.2413;19.6761,11.3679,.2455;.0024,12.7618,.0945;-1.1975,13.4938,.2042;-1.215,14.9028,.1081;-.004,15.6077,-.2676;2.4977,12.7633,.223;1.2648,13.4431,-.1275;1.2815,14.9073,-.2341;2.4916,15.6212,.1572;4.9149,12.77,.3432;3.6964,13.4802,.3202;3.6938,14.9211,.2964;4.9264,15.6161,.277;7.3604,12.7496,.3188;6.1464,13.4749,.335;6.1507,14.8883,.29;7.3753,15.56,.2052;9.841,12.7262,.2941;8.5871,13.4458,.3248;8.5737,14.8484,.2399;9.8149,15.5474,-.1324;12.3027,12.7427,.2708;11.0639,13.4107,.3132;11.0822,14.8225,-.0266;12.3267,15.5636,.1213;14.7427,12.8078,.103;13.5353,13.4806,.2164;13.5321,14.9105,.2276;14.7724,15.6544,.267;17.2568,12.8214,-.1184;15.9657,13.5777,-.0682;15.9951,14.9728,.3169;17.2281,15.6349,.3001;19.6886,12.7904,.2701;18.4899,13.5189,.2255;18.4697,14.9139,.2668;19.6942,15.6151,.2013;.0076,17.0787,-.2176;-1.2363,17.7655,.1044;-1.2181,19.1702,.1445;.0202,19.8606,.1153;2.481,17.0298,.2018;1.2732,17.7578,.0501;1.2629,19.143,.1032;2.5029,19.854,.1672;4.9197,17.0095,.1567;3.7199,17.7258,.2319;3.7206,19.1483,.1773;4.9546,19.8533,.1154;7.4262,16.9717,-.1776;6.1378,17.7189,-.2171;6.1663,19.1606,-.0104;7.3873,19.836,.0024;9.8526,17.0113,-.0109;8.6549,17.7247,.0005;8.6371,19.1217,.0077;9.8582,19.8301,.0956;12.2965,16.9734,-.2069;11.0527,17.7041,.0097;11.0746,19.1119,.0742;12.3061,19.8379,.0792;14.7941,17.0357,.1314;13.5758,17.7391,-.2278;13.5394,19.1783,-.0157;14.7548,19.8737,.0119;17.2339,17.0436,.2763;16.0077,17.743,.1835;16.0054,19.1625,.0435;17.2147,19.8398,.0163;19.6907,17.048,.1773;18.4571,17.7462,.2188;18.4436,19.1543,.1357;19.6699,19.8691,.1393;-.0875,16.3895,-1.4989;6.7516,17.2523,-1.4417;12.9355,17.2919,-1.4566;1.3815,14.1188,-1.4648;10.4319,15.0413,-1.3473;16.6449,13.3316,-1.3368;1.3017,9.9255,-1.3823;6.8378,8.8635,-1.4826;13.5656,9.8919,-1.3806;4.1378,8.8763,-1.4104;10.4356,8.8648,-1.4102;17.8344,6.785,-1.3735;-1.8677,2.5081,-1.3775;5.5063,2.5174,-1.3559;14.125,2.5103,-1.3346;1.291,1.4579,-1.3742;8.7219,1.0636,-1.5743;16.6134,.4506,-1.4563;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.7126104</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.2700558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3249818</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36601.1461845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35775.0925631</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.3860348</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.3703306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.3381229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4149873</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.8070613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35827.1001545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3253862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.4772244</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.4523674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3203807</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35838.8682244</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.7093686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3254575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.9676873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1767557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3018882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.9311428</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.9275667</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2260423</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6546873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1298632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1964555</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3522563</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4557718</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1601015</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4897802</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4926244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1703691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9891481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0746698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1631606</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1260078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0698803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1701080</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1121875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0300580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1695747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1147469</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0330876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1698034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1298515</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0781360</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1700206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1419675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1168276</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1697898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1566662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1585831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1693085</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1600872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1644576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1692055</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.160693</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">6.285688647824e-2 1.448686423442e-1 -5.126148433781e-2 -1.596744619196e-1 2.195580942716e-2 -1.157692930189e-1 -5.806083209700e-3 8.677132826464e-2 4.216843477074e-2 -3.067860388157e-2 -2.122054008375e-1 -1.186962071280e-1 4.433901771114e-1 -1.420757198598e-1 2.691345014183e-2 -1.416735480896e-1 3.125096341182e-2 -1.125712474667e-1 -8.872730666964e-2 -5.222038616297e-2 -3.423746118721e-1 1.294015850820e-1 -1.729088940816e-1 -3.704020625777e-2 -5.032842856974e-2 2.649724169801e-1 -8.149757518358e-2 -1.228097555290e-1 -7.382656665204e-2 -5.078058970522e-2 -5.122541254044e-2 6.695003424248e-2 -5.706040946172e-2 -1.453671137041e-1 -9.266496171218e-2 3.577782196189e-3 3.116983589006e-2 6.950322940743e-2 8.761579356330e-2 -1.142105615689e-1 -1.482496542798e-2 -1.709908041229e-1 5.806148493289e-2 3.228363080090e-2 2.665569265129e-2 -3.681337316393e-2 -4.252669034502e-1 1.511216832844e-2 1.935570794484e-1 -1.159781706112e-2 
-4.279006959421e-2 -7.582789186712e-2 -8.844318061601e-2 2.800669556700e-2 -3.510878789993e-1 -2.201897388990e-2 -7.385695496082e-2 1.396665839777e-1 -2.448467172745e-1 -1.156382007324e-1 1.479934641958e-1 2.605801258225e-1 8.363254614751e-2 -1.550915243666e-1 -1.943540696880e-1 -4.816324886857e-2 1.694692779854e-1 2.854539877100e-2 -4.943298693683e-2 -8.169217278173e-2 -2.538574982286e-1 1.008003282482e-1 -1.069707261667e-1 7.197716166735e-2 -2.616840942947e-2 -1.808995722062e-1 -2.643281645915e-4 -3.618949217552e-2 -1.591652172264e-1 -2.049003686027e-1 -8.748881561312e-2 2.028651953144e-2 1.368007417595e-1 -3.094848308637e-2 -2.453950849732e-1 3.720859350890e-1 -1.451332937340e-1 3.392075911002e-1 -1.988170699667e-1 -2.352157075806e-1 1.568770696235e-2 1.537200229396e-3 -6.436862392676e-2 -1.084975897049e-1 2.145260461412e-3 -5.642243614408e-2 2.271750984969e-1 4.420983872061e-2 3.236089987148e-4 -7.798787635134e-2 2.614633837746e-1 -6.833988706911e-2 2.271009073398e-1 -2.351495967734e-1 -1.300430577147e-1 
-1.779283808304e-1 -3.224198615791e-2 4.503260251194e-2 -6.799603313255e-2 1.476288135048e-1 7.336538289107e-2 -1.438367990400e-1 9.932275521731e-2 9.307362005509e-2 1.610359394693e-1 -1.319503674008e-1 -3.201941848973e-2 -5.960185664919e-2 -7.017585168812e-2 1.787163031239e-1 7.335108240949e-2 1.391362662385e-1 1.048814262761e-2 -6.774715230425e-2 1.745827615870e-1 1.260505226450e-1 1.246034739339e-1 2.090113721432e-2 2.095527819971e-1 6.723806265970e-2 -1.160095559645e-1 -1.414921995223e-1 5.211944891201e-2 1.047820277610e-1 -1.105075646628e-2 -7.153633444700e-2 1.587711140990e-1 3.348694121834e-2 1.391097316515e-1 -8.936678764747e-2 9.296875520736e-2 -6.729969442959e-2 -2.824139452537e-1 2.971294637175e-2 -1.410048376221e-1 9.293323765313e-2 4.445002270837e-2 -1.827486636441e-1 2.096864021094e-1 2.805981306400e-2 2.475576814980e-1 -1.516432946074e-1 -5.803532624875e-2 -1.164406040887e-1 -1.498349557889e-2 1.067275491303e-2 -6.110030105687e-2 2.975808433349e-1 -1.763476431237e-2 2.536301257134e-1 
1.553467100896e-2 7.120993630909e-2 -6.533408152591e-2 -6.165962251648e-2 1.837889395503e-1 7.438850649330e-2 -2.178053101175e-2 -3.131182337094e-2 1.287023613893e-1 3.180825132203e-1 6.927489104135e-2 5.830444693690e-2 -1.705254793552e-1 1.068058527146e-1 1.590628425339e-1 -1.495361080831e-1 1.419520613232e-1 2.892505814528e-2 9.771505817955e-2 7.923279412159e-2 1.681416830138e-1 -1.891198297819e-1 -8.230192330275e-2 -1.602246820399e-1 -1.596245794809e-2 5.650009110997e-2 4.332461806176e-2 -7.806551436180e-2 5.292502277417e-2 -6.613181709464e-2 1.509335416254e-1 1.848226661980e-2 -3.850919191421e-2 9.459930841754e-2 -6.155179035528e-2 -1.935755121615e-1 9.646235424894e-2 -2.409169688472e-2 -1.816148049235e-2 -1.796694771564e-1 1.510447244651e-1 2.471110831647e-2 1.391212665194e-1 -1.396538465248e-2 2.250375376666e-1 -1.039374028659e-1 -1.307293388760e-1 -1.806579136623e-2 -5.084385652988e-2 1.997788537603e-1 -3.040387552770e-2 -8.768533296442e-2 -6.972733939501e-2 -1.413096849324e-1 1.680760094274e-1 
-1.901653239257e-2 6.500170177933e-2 6.497323322333e-2 1.599868465665e-1 -1.452955889529e-1 4.139813148635e-2 3.960451393518e-2 8.479893241395e-2 -6.262641814577e-2 -2.636763445370e-2 -2.534890887388e-3 4.690741052073e-1 4.131573265321e-2 -4.052066602827e-1 -3.278353715246e-2 2.083212024616e-1 2.341295399187e-1 6.886886697251e-2 -2.175292867794e-1 3.480712070401e-2 -2.442872377504e-1 1.174983381315e-1 3.901993748963e-1 1.984634501773e-1 -4.081535998992e-2 -1.939565074456e-1 1.942271700519e-1 -4.504803801168e-1 -4.817988470045e-2 -1.570489797166e-1 -2.048708279111e-1 -2.054382270897e-1 2.126995003193e-1 -7.644511139235e-2 6.666057730367e-2 -3.908476975184e-2 6.156126332938e-2 -5.982969072911e-2 1.473935989796e-1 -8.770091752551e-2 -2.654288498851e-1 6.846765461332e-2 -5.653025326080e-2 2.069949617516e-1 1.425735521331e-1 1.596988337903e-1 -1.394733484543e-1 -2.309840660318e-1 1.739810465767e-1 -1.010545775494e-1 9.103977562014e-3 -1.254619822970e-1 1.588069176012e-1 -1.480825872577e-1 -1.266097689488e-1 
3.550491761705e-1 2.394714271251e-1 -4.409678842122e-2 9.724541160287e-2 -1.917178346118e-1 5.511755706773e-2 4.985650348772e-2 -9.395823251389e-2 -1.576975277210e-1 2.474441884823e-1 2.549635385708e-2 -6.975422677685e-3 -9.274473729182e-2 1.336068405687e-1 -1.831603764048e-2 2.823121715675e-1 9.144857900608e-2 2.045185112268e-1 1.186972177160e-1 6.503568455983e-2 -1.443186272164e-2 -2.383360241768e-2 7.081070843698e-3 -2.496070933536e-1 -8.321592352225e-4 8.275995959530e-2 -1.244273841032e-1 -2.143372735529e-1 -8.563248587801e-2 -1.759705815810e-1 -8.659872015307e-2 1.803222743788e-1 3.645067424155e-3 6.533206748558e-2 7.594883893892e-2 -9.563781910640e-2 1.523970457908e-1 -1.720984404446e-1 -2.212648536972e-1 -2.108515863866e-1 -3.564646115640e-2 1.107528734598e-1 1.648910884454e-1 -2.601673188716e-2 -4.674505574678e-2 -1.372503503792e-1 -1.997955680845e-1 -6.739947572016e-2 6.430635738672e-2 -6.084771818570e-2 -4.001372799146e-2 -8.886261892171e-2 8.285122025748e-2 -1.926676713122e-2 -9.997480580436e-2 
-5.592125432726e-1 5.384820469224e-3 -5.395001748463e-2 4.067663269027e-1 1.010088682317e-1 -1.713103647857e-1 -3.064008458706e-1 -5.014336846379e-2 -2.211025486596e-1 2.407233931625e-1 -2.242246959017e-1 -3.306811068261e-2 -8.181743883922e-2 1.213350090278e-1 7.353332573513e-2 3.603696718063e-1 -5.230795379062e-1 2.524997995698e-1 -2.703716018853e-1 -3.285603715160e-1 7.461918573202e-3 3.893235571077e-1 -9.336460042429e-2 8.974133415652e-2 8.207532061656e-4 6.934322841805e-2 -8.391920854046e-2 2.185523965715e-1 4.210011440347e-3 -1.240563772823e-1 -5.048722451434e-1 -6.213136606935e-2 -2.099075127830e-1 8.210617692212e-2 -7.211251514579e-2 1.716178102695e-1 2.397737528756e-1 9.883790040236e-2 -3.951554354154e-2 -6.875679841295e-2 1.593506925483e-1 1.183950823050e-1 -1.254374232008e-1 1.203002099798e-1 4.210188614350e-1 4.905230377891e-2 -1.503729706481e-1 -1.882710732883e-1 2.855254927569e-1 1.957055602002e-1 2.839092447217e-1 1.438469433236e-1 -5.136931811899e-2 1.911102559157e-1 -7.738179860750e-2 
-1.606552741171e-1 -5.093875253815e-1 3.600329117565e-1 -1.438591511952e-2 -3.800609808139e-1 4.622078596661e-1 2.425457183793e-1 2.232952210123e-1 -2.844131963625e-2 -2.054252557999e-1 5.604065718761e-1 -1.684255535747e-1 5.482977739375e-2 9.521284558633e-2 -1.707061846918e-1 -8.182425092543e-2 -6.289796335984e-2 -1.746382897526e-1 2.843997482549e-1 -1.161666657049e-1 -9.357406502382e-2 1.716699647804e-1 -3.474958152890e-1 5.905474594188e-2 -7.313290462976e-2 -8.266660984875e-2 -3.074459544663e-1 8.906129455014e-2 1.619187552811e-1 -3.039742821610e-1 1.586411642579e-1 3.079300566784e-1 -4.421310748613e-1 1.010284552367e-1 2.329109400484e-1 -1.336703092411e-1 -3.785643699470e-1 -1.567891374681e-1 -9.714202456536e-2 1.099772169136e-1 -1.159853024115e-1 -6.958213824057e-2 6.871380591762e-2 -2.938748865618e-1 -6.257941672497e-2 -6.895184933378e-2 -8.257264253516e-2 -7.208976900269e-2 1.137500847163e-2 2.473263558820e-1 1.339220318249e-2 1.911218650510e-2 4.775205840437e-2 2.264374721189e-1 2.355099312806e-1 
4.199868518532e-1 7.299710152229e-2 1.768963165974e-3 -3.701108820691e-2 -1.920086799667e-1 1.218313381059e-1 7.390056510474e-2 -2.509922769074e-1 6.810790825393e-2 -6.000948753886e-2 -2.573788770744e-1 -2.295107745807e-1 -4.532069742209e-2 2.531123338935e-1 3.772155018940e-2 1.265799074400e-1 -1.040492306962e-1 1.528338850294e-1 -8.821732851744e-5 -8.368403298916e-2 1.752537504464e-1 3.364011500254e-2 -7.840376707159e-2 2.126194035133e-2 -2.433950027573e-1 2.145693838119e-1 -3.247851807074e-2 3.772641779369e-3 -1.163250691842e-1 9.325705050537e-3 -2.023170101488e-1 3.909348588642e-2 1.804881443775e-1 -3.896897271762e-1 -1.405897998856e-1 -1.509495544466e-1 -2.044792490833e-1 1.498217035663e-1 2.808301170595e-1 1.478164058324e-1 -1.500455789784e-1 4.530663499421e-2 -3.244086985185e-2 -5.280759523764e-3 1.757595241548e-1 -6.317775272003e-2 8.186630247885e-2 4.027632998018e-1 -1.083467691592e-1 1.121345347692e-1 -9.596405211080e-2 -1.110125054685e-1 -2.338659063107e-2 5.796614484949e-2 1.697504691630e-1 
1.815067843904e-1 3.185751976127e-2 -4.502593003531e-1 1.274144895472e-1 1.032170670701e-1 2.518503810912e-1 2.369891065311e-1 -1.005419600926e-1 5.819992170395e-2 -4.953652618800e-2 4.239294484904e-3 4.117761203562e-2 5.612093601712e-3 2.129325282863e-1 1.102117466087e-1 3.035059715771e-1 8.724719415609e-2 -6.774889140586e-2 8.358844266706e-2 2.892112915968e-2 1.658918659881e-1 -1.236247380272e-2 3.745907611683e-2 -1.302372418122e-1 -1.641501885672e-1 9.113598837673e-2 -1.260382341614e-1 4.996738535430e-2 2.071223244005e-2 -9.021977000705e-2 1.703272849196e-1 2.184542913436e-2 -5.238947170444e-2 -1.288529592018e-1 -4.173173303902e-2 -1.745657002683e-2 -1.422402237545e-1 2.742837266773e-2 -2.637799256422e-1 -6.543812210237e-2 7.301291136685e-2 9.795390906764e-2 2.461700053596e-1 1.248199972933e-1 9.045786538459e-2 -1.223125193480e-1 1.073668212427e-1 -5.966725770224e-3 2.046037953768e-1 6.308952243157e-2 5.352538286447e-2 -1.301319428528e-1 -4.816006638979e-2 -3.015121328395e-2 -9.586185933365e-2 
-1.809334746818e-1 3.905944670840e-1 9.930391924955e-2 -5.588022230851e-1 1.746466825137e-1 -3.065134398285e-1 6.372757587214e-1 1.055080907256e-1 1.675581384488e-1 -3.856242845155e-2 -9.602700401524e-2 -3.808532237524e-1 -4.036448596959e-2 -7.638312317085e-2 -1.198454212525e-1 -4.158603160175e-2 2.420835948487e-1 1.163586931358e-1 -5.837330148603e-2 -1.152254633366e-1 -1.046090187717e-2 7.250732943173e-2 1.377356901328e-1 -2.730593374452e-1 -1.067525181898e-2 -1.624885533583e-2 -3.054022271028e-1 -2.551666957997e-1 -1.742574357396e-1 -6.905298951331e-2 1.498038146179e-1 3.144554975179e-2 1.295511256138e-1 -1.479606863208e-1 1.600540659162e-2 8.431297764832e-2 -1.378352934130e-1 -4.321973551797e-2 1.807176630074e-1 1.484964435623e-1 1.763703372890e-2 2.179660390748e-1 2.616058091354e-1 -7.976100844366e-2 4.116626666247e-1 -5.790634350883e-2 4.060863527583e-3 -2.342202398983e-1 1.585080727280e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.744404819672e-2 -4.580165826201e-2 -2.715764857780e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.372757587214e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.682326085446e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.372757587214e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018889692881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882836242811e-1 5.123648678211e-1 4.600966339927e-1 7.597405542570e-1 4.527031881621e-1 5.104399086214e-1 1.798711178803e-1 4.909678890712e-1 4.981913761598e-2 3.464394691287e-2 4.082884930111e-3 2.996267454241e-2 4.591326479273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018195770800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932175266691e-1 5.098432344912e-1 4.658738637066e-1 7.609843764480e-1 4.535212573610e-1 4.780658681619e-1 1.816580068402e-1 5.129658307858e-1 4.582385848583e-2 2.648080727985e-2 4.770841739248e-3 3.564063090946e-2 4.934966792225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987570639536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877549879379e-1 5.873396984421e-1 3.851275731984e-1 5.874742911493e-1 3.848059315567e-1 5.492042729487e-1 2.990542860671e-1 5.170795912532e-1 5.152182043473e-2 6.264394543745e-2 5.998866813268e-2 6.013093454899e-2 5.544463842864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036220052571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.070982542892e-1 5.032069411145e-1 4.583822273031e-1 7.727064574936e-1 4.830242675321e-1 5.096149339693e-1 1.782619140865e-1 4.630557515982e-1 4.988303545750e-2 3.212216050801e-2 7.881803110996e-3 2.544061377251e-2 4.554169233561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009504955345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924822800105e-1 5.120493007376e-1 4.539255619536e-1 7.547423988989e-1 4.537783155248e-1 5.094807704251e-1 1.793445129848e-1 4.919735478747e-1 4.816388454597e-2 3.324545640230e-2 4.779756279784e-3 2.839056213689e-2 4.714860756947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988381593341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855151201905e-1 5.911781059544e-1 3.843974878069e-1 5.867446526665e-1 3.894510240092e-1 5.114409361124e-1 2.920254864374e-1 5.604457259511e-1 5.684629690498e-2 5.843309972446e-2 6.012492402732e-2 6.224665547107e-2 4.953207808463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965716456442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901322548591e-1 5.904986085500e-1 3.938440675900e-1 5.714547803637e-1 3.841664670989e-1 5.155579948995e-1 2.811511944674e-1 5.643851759108e-1 5.241278519057e-2 4.942069181073e-2 6.263004222006e-2 6.129410461487e-2 4.876828886664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020671347011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863709830501e-1 5.121247910280e-1 4.556277912665e-1 7.721561500212e-1 4.591084044687e-1 5.018089685705e-1 1.838962925820e-1 4.864591307581e-1 4.802759248273e-2 3.242568079617e-2 5.346823188526e-3 2.970718811347e-2 4.761155068456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990255271943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766064326461e-1 5.192999531748e-1 4.521741377703e-1 7.563127843840e-1 4.304743078984e-1 5.026083500312e-1 1.765729742289e-1 5.121734756108e-1 4.812395615540e-2 3.271059766456e-2 2.334812904416e-3 3.434060354209e-2 4.652288593213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995790223517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764262110190e-1 5.202370738480e-1 4.424419063299e-1 7.499544074134e-1 4.502078636720e-1 5.039293174708e-1 1.807441891558e-1 5.050234706048e-1 4.658486850223e-2 3.345282382805e-2 3.050364262727e-3 3.512894209993e-2 4.860878531083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999786061601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910947821212e-1 5.158781840804e-1 4.355759743936e-1 7.325345384231e-1 4.752865388029e-1 5.153668356930e-1 1.824412585757e-1 4.854896224746e-1 4.676008585496e-2 3.527074908998e-2 6.116222967058e-3 2.900081182483e-2 4.897045729932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978988476714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930823636778e-1 5.854568620623e-1 3.895787410716e-1 5.794642680406e-1 3.907484382401e-1 5.505594971353e-1 2.883448882177e-1 5.252178938981e-1 4.939838149040e-2 5.932905487695e-2 6.443811450189e-2 5.108603242893e-2 5.228394107255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010635527444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.058051108635e-1 5.156742923604e-1 4.550644002432e-1 7.363455845998e-1 4.735521312373e-1 5.059556672702e-1 1.665875514413e-1 4.912954770728e-1 4.652006599581e-2 3.280962468936e-2 5.833916724144e-3 2.737247997435e-2 4.781922497149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021124868790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929801209859e-1 5.091788030045e-1 4.629879279720e-1 7.600238983528e-1 4.559066727305e-1 4.780275405912e-1 1.860609243736e-1 5.137904819058e-1 4.503617375129e-2 2.555048242070e-2 4.742564459949e-3 3.568791540344e-2 5.115136283806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983856850700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891995301953e-1 5.891864091939e-1 3.847317934987e-1 5.877735932368e-1 3.801092896267e-1 5.497459746257e-1 2.973588833502e-1 5.171150927139e-1 5.197830426749e-2 6.256860404149e-2 5.783540804190e-2 6.050548091334e-2 5.574848699446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025807546488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032879625938e-1 5.022721831854e-1 4.373014462655e-1 7.531902530732e-1 4.706924580368e-1 5.134911037656e-1 1.961653542833e-1 4.839587918420e-1 4.866491503988e-2 3.492714959534e-2 6.721948838066e-3 2.646881221119e-2 4.866516775773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004437712478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045076136456e-1 5.170279255054e-1 4.550838109672e-1 7.329172391064e-1 4.864027033177e-1 5.007756483206e-1 1.674876341440e-1 4.810688250628e-1 4.482350616380e-2 3.232067163350e-2 8.057364442472e-3 2.610194793281e-2 4.786282223561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999424073211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.439115220472e-1 6.135617291214e-1 3.768376417746e-1 5.618636478641e-1 3.627011140926e-1 5.170980789081e-1 3.386190643066e-1 5.429130773834e-1 5.146508371369e-2 7.940515615499e-2 8.205349871175e-2 8.445360011934e-2 4.454085901347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964293212954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841414300152e-1 5.453659746970e-1 4.871233840447e-1 6.410926007773e-1 4.409414655893e-1 4.832193220392e-1 1.884929347347e-1 5.205064353039e-1 4.768206114813e-2 2.420362479791e-2 1.834588597020e-2 3.855369279060e-2 4.462440104610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004353079386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752866965378e-1 5.176854434578e-1 4.421581885538e-1 7.566065070476e-1 4.455227302857e-1 5.103740892261e-1 1.885539982286e-1 5.031935601619e-1 4.898731431885e-2 3.311326852324e-2 3.873474642678e-3 3.104923665391e-2 4.794857174811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991823770171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778636963961e-1 5.194396691732e-1 4.469034133144e-1 7.522717493762e-1 4.409085579696e-1 5.072440419109e-1 1.745937971825e-1 5.073622838687e-1 4.801318971477e-2 3.211467835387e-2 2.078125838803e-3 3.616156525227e-2 4.686900181936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004387833524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818396133683e-1 5.148350498937e-1 4.421896683170e-1 7.628498009737e-1 4.532357682430e-1 4.972320530087e-1 1.829867035266e-1 5.046649812450e-1 4.533070809618e-2 3.167948639703e-2 2.793964376641e-3 3.458165707242e-2 5.016837900610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985650236537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784724400334e-1 5.216836540783e-1 4.412157568274e-1 7.348727341307e-1 4.500315523208e-1 5.066035990626e-1 1.786484305605e-1 5.075621759143e-1 4.582546472680e-2 3.503864785606e-2 2.491267709520e-3 3.480652158454e-2 4.839799173169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013283003227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941209777310e-1 5.088180792354e-1 4.392598904079e-1 7.619142793517e-1 4.675983518990e-1 5.130850571622e-1 1.820839553169e-1 4.857740397067e-1 4.738498830560e-2 3.265344567711e-2 5.483384030935e-3 2.724695376808e-2 4.785960063454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016003426352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951920839915e-1 5.087792968668e-1 4.448610344341e-1 7.500976830893e-1 4.632878917519e-1 5.084307870854e-1 1.868251985573e-1 4.940290284693e-1 4.803944963846e-2 3.504688124803e-2 5.420077289179e-3 2.823485927761e-2 4.775915465292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024231400962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967826093248e-1 5.072725343859e-1 4.702557954651e-1 7.779015689378e-1 4.554088481202e-1 4.709707614842e-1 1.754655720509e-1 5.093030730986e-1 4.578513993507e-2 2.577641966364e-2 4.490644880196e-3 3.539430494910e-2 4.942412866600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982723741610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915040485369e-1 5.888873421768e-1 3.885411788365e-1 5.804388586866e-1 4.008272557030e-1 5.461574561359e-1 2.869561327328e-1 5.176894865113e-1 4.972596196398e-2 6.021739158507e-2 6.154093138288e-2 5.688976046024e-2 5.334793689850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975069527018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860279845544e-1 5.927324284839e-1 3.845623515954e-1 5.774826821138e-1 3.891730052349e-1 5.517037543066e-1 2.822773002696e-1 5.310624242718e-1 5.021990357637e-2 5.923336746830e-2 6.071282819374e-2 5.707353071206e-2 5.280796623716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974204162663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905394848607e-1 5.849860243378e-1 3.784784434363e-1 5.890602537411e-1 3.959863406081e-1 5.502272632455e-1 2.900734478174e-1 5.166768471128e-1 4.999773269662e-2 6.112301875259e-2 6.022129418207e-2 5.301355237670e-2 5.382045949529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980349247367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917816902589e-1 5.866465863840e-1 3.908399603341e-1 5.731565349500e-1 3.865628066187e-1 5.447357795096e-1 3.004939373202e-1 5.204347371684e-1 5.190184496681e-2 6.022161063275e-2 6.410850532077e-2 5.755689573717e-2 5.190835816521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035844020711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051285256946e-1 5.073790141667e-1 4.795309053050e-1 7.687406932102e-1 4.742403767208e-1 4.693207302225e-1 1.744250855025e-1 4.957597103414e-1 4.664543899173e-2 2.642780697774e-2 8.834231570298e-3 3.051264937311e-2 4.889885263427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997858018738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712518825860e-1 5.204181389623e-1 4.440116273703e-1 7.491516309288e-1 4.466314851966e-1 5.000259800763e-1 1.876036869450e-1 5.091419897136e-1 4.682492350930e-2 3.443989215204e-2 2.104538781727e-3 3.776504572856e-2 4.848719678721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995650197744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761543923088e-1 5.191497086120e-1 4.476708243503e-1 7.518485822260e-1 4.314862342159e-1 5.060157571313e-1 1.798053627544e-1 5.157876056663e-1 4.791719914677e-2 3.448748318915e-2 2.217674365570e-3 3.563346787491e-2 4.747590590285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013444255405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893747049346e-1 5.128648929625e-1 4.447058901621e-1 7.465212311674e-1 4.730434841026e-1 5.128954645714e-1 1.899704137483e-1 4.790136536989e-1 4.940810470429e-2 3.478360698505e-2 6.420863256256e-3 2.862039945444e-2 4.582154565737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012694376969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907801045873e-1 5.117291069841e-1 4.487777019958e-1 7.598557563674e-1 4.690450383640e-1 5.100890272686e-1 1.836595168707e-1 4.763513060736e-1 4.949503484696e-2 3.383429585222e-2 5.762032295803e-3 2.787887513535e-2 4.543658032664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976995073923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943924343135e-1 5.857634759792e-1 3.801283237458e-1 5.816053809555e-1 3.902517545878e-1 5.522374187763e-1 2.875780668688e-1 5.260700457361e-1 5.006184291205e-2 6.028321262992e-2 6.497263200107e-2 5.164488762334e-2 5.200559779367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998115042563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771226904347e-1 5.177775916689e-1 4.524630500562e-1 7.530130571437e-1 4.407978332756e-1 5.082131110070e-1 1.833690690948e-1 4.991943225253e-1 4.936386856696e-2 3.708847104111e-2 2.344897231754e-3 3.232516179566e-2 4.504191872109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999042808389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803468843770e-1 5.162335930417e-1 4.457226700857e-1 7.648986462878e-1 4.470322681249e-1 4.996410140914e-1 1.756264435830e-1 5.059882258720e-1 4.663160351796e-2 3.274769294773e-2 2.406157214770e-3 3.428504090936e-2 4.748256833543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997029587713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745812259488e-1 5.207207619395e-1 4.402761865770e-1 7.539974159807e-1 4.486568387891e-1 5.089580500202e-1 1.758608770503e-1 5.075716844067e-1 4.695751641727e-2 3.525077396536e-2 1.618750986971e-3 3.431570063829e-2 4.826380499319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996963955153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795856134853e-1 5.170754382892e-1 4.483903653713e-1 7.603078915057e-1 4.354518292906e-1 5.055810056540e-1 1.759226641369e-1 5.105111528525e-1 4.792511172071e-2 3.520009990286e-2 1.922036400535e-3 3.233219224498e-2 4.675855429874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994525530146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806519983885e-1 5.187497003738e-1 4.471346351001e-1 7.516570012635e-1 4.447935289774e-1 5.048621709355e-1 1.707894775481e-1 5.086252975339e-1 4.699299476388e-2 3.693326046882e-2 1.745698796014e-3 3.382118756904e-2 4.776857842721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996252283405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836256605154e-1 5.153914749930e-1 4.463960124088e-1 7.655699588742e-1 4.458355379398e-1 5.079791372908e-1 1.686046053849e-1 5.000853365792e-1 4.804425142057e-2 3.438699821094e-2 1.858209916604e-3 3.252299642565e-2 4.595210344548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992766105345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833167634191e-1 5.174887134132e-1 4.409730629683e-1 7.543525965115e-1 4.498665579177e-1 5.141943419277e-1 1.675507516419e-1 4.999254610617e-1 4.873036975658e-2 3.625630810747e-2 1.675913912823e-3 3.254771673217e-2 4.588754797524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995927434608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763554875260e-1 5.181916689581e-1 4.476612224404e-1 7.508450889389e-1 4.467789536980e-1 5.083171156162e-1 1.850238556934e-1 4.972335496366e-1 4.925218482996e-2 3.558594320229e-2 2.489366024069e-3 3.219065699323e-2 4.600234105110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010056897722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910333279644e-1 5.116592321924e-1 4.693137041291e-1 7.495017728696e-1 4.391900240827e-1 4.777239860431e-1 1.852500570772e-1 5.234922744459e-1 4.650807022084e-2 2.615144885484e-2 5.732181653261e-3 3.566949057901e-2 4.883132761013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000324321026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773387720761e-1 5.177537188535e-1 4.446959687494e-1 7.654105937401e-1 4.463010431343e-1 5.035479373880e-1 1.756897226591e-1 5.050924848735e-1 4.722711659391e-2 3.338672293858e-2 1.788566062859e-3 3.454806921933e-2 4.754360473784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992085027020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795354545726e-1 5.187218072041e-1 4.473655438215e-1 7.496287200602e-1 4.424165423110e-1 5.012330284825e-1 1.797334179092e-1 5.097512233447e-1 4.695778374257e-2 3.306286323548e-2 3.011606353720e-3 3.331944212468e-2 4.734759385804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017604847149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926596284782e-1 5.077599526720e-1 4.794644057261e-1 7.535418902655e-1 4.460072669286e-1 4.661830892552e-1 1.918955548710e-1 5.175476380141e-1 4.580076828531e-2 2.656183359434e-2 6.765220855119e-3 3.492855052772e-2 4.848904767583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991852294324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708065296383e-1 5.218849440594e-1 4.408070031215e-1 7.477735826017e-1 4.365491984742e-1 5.148054189542e-1 1.815446931822e-1 5.109963958068e-1 4.829878181805e-2 3.592705335916e-2 2.841482590446e-3 3.280081925078e-2 4.681639146687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991671359191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769267251906e-1 5.205203145405e-1 4.437501778230e-1 7.509930312108e-1 4.413209910735e-1 5.049225258538e-1 1.773553528237e-1 5.121750863463e-1 4.741747710336e-2 3.234580039113e-2 2.390111002328e-3 3.358194295582e-2 4.797182287592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996511191402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748941311906e-1 5.207898909534e-1 4.511873173621e-1 7.514539761730e-1 4.414579418598e-1 5.005840402851e-1 1.778443387083e-1 5.107601633761e-1 4.730536655388e-2 3.246605828139e-2 2.423643131029e-3 3.779072664200e-2 4.755359688579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025166608915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991756851481e-1 5.035350397962e-1 4.699934404282e-1 7.774500168530e-1 4.427372556191e-1 4.745298561926e-1 1.780751459320e-1 5.171120772018e-1 4.590206018387e-2 2.673275916937e-2 5.679478383829e-3 3.562831787886e-2 4.861547612789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993180057901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768111831824e-1 5.194218562303e-1 4.384393051556e-1 7.533466301037e-1 4.427473571250e-1 5.146705412228e-1 1.770452366627e-1 5.078526649905e-1 4.751505865195e-2 3.472916241761e-2 1.760730322125e-3 3.161186156773e-2 4.722847026812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993809902681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756856182403e-1 5.191318878428e-1 4.372366497002e-1 7.575374875823e-1 4.392372932433e-1 5.104384438001e-1 1.794630793149e-1 5.129391986785e-1 4.722400799091e-2 3.233640876422e-2 2.198232284783e-3 3.268243319185e-2 4.769916204673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999393256353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763960527079e-1 5.195288878114e-1 4.481200850398e-1 7.473463022213e-1 4.419393228715e-1 5.078352414747e-1 1.779981685700e-1 5.104999701657e-1 4.813364458700e-2 3.441461780552e-2 2.195404248743e-3 3.769311234947e-2 4.729244650043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021915051661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963188951484e-1 5.067392565050e-1 4.681604118773e-1 7.628819546536e-1 4.489992360023e-1 4.764973823793e-1 1.841885327765e-1 5.162695246983e-1 4.583908167665e-2 2.647050946576e-2 5.541252637017e-3 3.531269363192e-2 4.869632020928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995060429053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802390114899e-1 5.184012376568e-1 4.490291012894e-1 7.525046941889e-1 4.463790091115e-1 5.070235585298e-1 1.741596374499e-1 5.023517404975e-1 4.845693691370e-2 3.528847937239e-2 2.584961335546e-3 3.222586746660e-2 4.641619375096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992451746783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787228409133e-1 5.183879114387e-1 4.382529080206e-1 7.579380008269e-1 4.427311098973e-1 5.086536867397e-1 1.737111018997e-1 5.114855916021e-1 4.692267013697e-2 3.278433408406e-2 1.858372794172e-3 3.306041245735e-2 4.794280597253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992936847937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758101724890e-1 5.202121983045e-1 4.475008354267e-1 7.502403285321e-1 4.385239340760e-1 5.030633038771e-1 1.793916497374e-1 5.130348888785e-1 4.745488439781e-2 3.352370834537e-2 2.740967059085e-3 3.403213121731e-2 4.740784559647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994126458732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760719568024e-1 5.190366240107e-1 4.492873533436e-1 7.475924036511e-1 4.423731446922e-1 5.063642689069e-1 1.847197067794e-1 5.019146381472e-1 4.920804337551e-2 3.624369638853e-2 2.652879253260e-3 3.307156680907e-2 4.559017657238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010876521264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901725613696e-1 5.113597619994e-1 4.647682150672e-1 7.674417110762e-1 4.417926431305e-1 4.758876735585e-1 1.783415822171e-1 5.195385598532e-1 4.621699629834e-2 2.660980207149e-2 4.968926495220e-3 3.472013875025e-2 4.905794937665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996473005478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768030341595e-1 5.192877716861e-1 4.459853762316e-1 7.513073688405e-1 4.461501068455e-1 5.083393543397e-1 1.778929066556e-1 5.052684125827e-1 4.813256332685e-2 3.374119514981e-2 2.445464549852e-3 3.448759715948e-2 4.663185395072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994551360589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801637478874e-1 5.179145695114e-1 4.471154175759e-1 7.608180977594e-1 4.438465414511e-1 5.080267492755e-1 1.712045477576e-1 5.028679534489e-1 4.837427683442e-2 3.389687147367e-2 1.775847393316e-3 3.222726666346e-2 4.631947355734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002256458027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769075831134e-1 5.189204182751e-1 4.479054964665e-1 7.618841804828e-1 4.438056693402e-1 4.992326577498e-1 1.783416516478e-1 5.078584210809e-1 4.660537975541e-2 3.660238637150e-2 2.022221637447e-3 3.394302993344e-2 4.822736217271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000311329160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815929290841e-1 5.166112538099e-1 4.465975565516e-1 7.571213649334e-1 4.498990314215e-1 5.006365041640e-1 1.745220323145e-1 5.061912191114e-1 4.670029781358e-2 3.408084410890e-2 2.359907353909e-3 3.626395669619e-2 4.773443179653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994371800003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758570929165e-1 5.200017652594e-1 4.457219372769e-1 7.524034810094e-1 4.370781222665e-1 5.077223562864e-1 1.790369145599e-1 5.092206404216e-1 4.819785764680e-2 3.415645877768e-2 2.190103785490e-3 3.592748417204e-2 4.685758562439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009467406412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945858947260e-1 5.091339200571e-1 4.352501793018e-1 7.504202336163e-1 4.689171541476e-1 5.162987849799e-1 1.890625077150e-1 4.833819960163e-1 4.799068415452e-2 3.419187931447e-2 5.763260752339e-3 2.726702215829e-2 4.720388947251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981708001715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874608437284e-1 5.874142708304e-1 3.918134045823e-1 5.752696573505e-1 3.971307343530e-1 5.466986926090e-1 2.977152780947e-1 5.179429456118e-1 5.046166417878e-2 5.942127727847e-2 6.333835200735e-2 5.433403685974e-2 5.270684423026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015690815759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891531666387e-1 5.125638524091e-1 4.696144158738e-1 7.639762838042e-1 4.436101651090e-1 4.760564312862e-1 1.780179190688e-1 5.177848572107e-1 4.631987373414e-2 2.598271664779e-2 4.699778415631e-3 3.895066817610e-2 4.896068738518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015360829931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926562022888e-1 5.100675597230e-1 4.681301289807e-1 7.605578648518e-1 4.366317679593e-1 4.770242728298e-1 1.812728787489e-1 5.239511541128e-1 4.648093380115e-2 2.629355244154e-2 4.692323384381e-3 3.863142877595e-2 4.897076203297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978316483236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857318265362e-1 5.891837347805e-1 3.824405984284e-1 5.818909337527e-1 3.864820729399e-1 5.491851678655e-1 2.949138581311e-1 5.262387454290e-1 5.050847220176e-2 6.059941438922e-2 6.250324137282e-2 5.444833913256e-2 5.419007827666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015615382336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934209462796e-1 5.096937419024e-1 4.388953750595e-1 7.585635257112e-1 4.706738871435e-1 5.118682347859e-1 1.866314926671e-1 4.850341167121e-1 4.758723978957e-2 3.302346874675e-2 5.471821155311e-3 2.743891359107e-2 4.731261879171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011066117841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890011925256e-1 5.100943756162e-1 4.534115925533e-1 7.602925420653e-1 4.398060940781e-1 5.087736779817e-1 1.841089194013e-1 5.021474772158e-1 4.922239313177e-2 3.298461680328e-2 4.923492362102e-3 2.960575032999e-2 4.669399377624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995580660075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759345219084e-1 5.197531265849e-1 4.362694891534e-1 7.539478708917e-1 4.529652246930e-1 5.081940862128e-1 1.764140883836e-1 5.071740639363e-1 4.619290487860e-2 3.415561195258e-2 2.261290036511e-3 3.346499853048e-2 4.885338291228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996783682099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749771337965e-1 5.192761861269e-1 4.353228058817e-1 7.580371826326e-1 4.547421092706e-1 5.086750969016e-1 1.768895056816e-1 5.046485626037e-1 4.596425011335e-2 3.382760919451e-2 2.576642707722e-3 3.316497374452e-2 4.868162344366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015205255854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979228319704e-1 5.081911724116e-1 4.638033712249e-1 7.598158462813e-1 4.433833461621e-1 5.065059493734e-1 1.789252490147e-1 4.936369582482e-1 4.965068360510e-2 3.391183553923e-2 4.481700477385e-3 2.864536836790e-2 4.633094317770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024155775831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037324414418e-1 5.122958563907e-1 4.623628984822e-1 7.481145793886e-1 4.872054578426e-1 5.079790949950e-1 1.757227388760e-1 4.644811609228e-1 5.004998879588e-2 3.128593553754e-2 1.025409915738e-2 2.458504002782e-2 4.608648397284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973352766739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898919109777e-1 5.900802139746e-1 3.850490316370e-1 5.781376355583e-1 3.978714396408e-1 5.205679157087e-1 2.805064743777e-1 5.560695267192e-1 5.345733759146e-2 5.140494671687e-2 6.013494838054e-2 6.103123616270e-2 4.915014929293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996086574311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906152788164e-1 5.879802025922e-1 3.919127728611e-1 5.788985265307e-1 3.975906120877e-1 5.104273484743e-1 2.985509119255e-1 5.516701512892e-1 5.636586085975e-2 5.846739958371e-2 6.117968783720e-2 6.362180663936e-2 4.880601481346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025903115999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974569168232e-1 5.085263667299e-1 4.683724750026e-1 7.566755433324e-1 4.636974071568e-1 4.993657368848e-1 1.831213412486e-1 4.843632927415e-1 4.891988632132e-2 3.412608533888e-2 5.384128996975e-3 2.901845849913e-2 4.687547692341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975816861494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924731935792e-1 5.887736769270e-1 3.847144346805e-1 5.952851304599e-1 3.733024822869e-1 5.513870729108e-1 2.857986129970e-1 5.301207954355e-1 5.174134778560e-2 5.728447430897e-2 5.293844013665e-2 5.722843986772e-2 5.476876011825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973033944041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.760310401951e-1 6.000291163386e-1 3.694678137376e-1 5.565790311750e-1 3.996730299315e-1 5.635643099710e-1 2.969975096589e-1 5.233400963757e-1 4.851549657720e-2 6.341267053773e-2 6.906277801972e-2 5.348256263249e-2 5.287848889055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020897205425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928180235245e-1 5.090213327317e-1 4.647659378856e-1 7.652498254668e-1 4.503619671391e-1 4.798548470541e-1 1.824022378204e-1 5.127232224751e-1 4.592218142892e-2 2.612422894499e-2 5.542533852712e-3 3.622984533678e-2 4.988102176471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994310980941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738905416353e-1 5.200275913537e-1 4.498868461022e-1 7.491635179032e-1 4.414746316639e-1 5.022662155215e-1 1.841974212193e-1 5.073595952773e-1 4.783661915028e-2 3.185655332888e-2 3.183044052586e-3 3.636580910405e-2 4.680259462867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973077441448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820662836056e-1 5.941450283482e-1 3.775021882948e-1 5.608419003537e-1 4.072219506926e-1 5.574332965681e-1 2.911858232525e-1 5.229755711817e-1 4.844008869232e-2 6.057338718724e-2 6.538167027487e-2 5.222606579695e-2 5.308418719927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992525035763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883628488888e-1 5.891005465560e-1 3.834881373258e-1 5.961611522813e-1 3.758668183322e-1 5.476657671216e-1 2.926483386379e-1 5.339146121683e-1 5.148940110594e-2 6.094697041902e-2 5.904081708135e-2 5.857538295805e-2 5.526424288729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017699931500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980384510728e-1 5.062065500560e-1 4.816880288625e-1 7.556512606917e-1 4.467314115847e-1 4.624087994585e-1 1.888801390816e-1 5.169868112455e-1 4.574688384856e-2 2.551209381154e-2 6.840256007181e-3 3.507967132577e-2 4.792957445308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994210738415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781800262147e-1 5.189937166793e-1 4.441751808072e-1 7.488758021485e-1 4.413073214513e-1 5.052140477649e-1 1.806122896051e-1 5.120655292789e-1 4.730212482622e-2 3.294178800857e-2 3.070902241832e-3 3.390165689907e-2 4.757035248915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971822576714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.834211796765e-1 5.937784687290e-1 3.848342749952e-1 5.759211529056e-1 3.833526928041e-1 5.517147702430e-1 2.891858765922e-1 5.312374780614e-1 4.900563505659e-2 5.959181888987e-2 6.293095563723e-2 5.324935783788e-2 5.359891528499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032440595433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952173382299e-1 5.109050506148e-1 4.419606913944e-1 7.712964486808e-1 5.062361648130e-1 5.164824493159e-1 1.768601702076e-1 4.527603029943e-1 4.912768640233e-2 3.201445784783e-2 9.362485363602e-3 2.381373858414e-2 4.640361098465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994629388018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758606411707e-1 5.191993730187e-1 4.523212083679e-1 7.405302733376e-1 4.425642339556e-1 5.097573391488e-1 1.893511497624e-1 4.980678971141e-1 4.996473123982e-2 3.634247989398e-2 3.096507990487e-3 3.243101366255e-2 4.514253935544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988656847377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764774634681e-1 5.193681058394e-1 4.481546598627e-1 7.516527590354e-1 4.373215865646e-1 5.058349478572e-1 1.781676188586e-1 5.077611159275e-1 4.816618630477e-2 3.350829916037e-2 2.793021361467e-3 3.310080415908e-2 4.635027897757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034569328598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113531597472e-1 5.024663576679e-1 4.647987277371e-1 7.653293498235e-1 4.815629480146e-1 5.028072378571e-1 1.800981336445e-1 4.656573611619e-1 4.941200976587e-2 3.033316906918e-2 9.212638142654e-3 2.582605436284e-2 4.571218160351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988295623139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.771396447489e-1 5.925983023525e-1 3.824079467630e-1 5.763947843057e-1 3.824335762938e-1 5.526070560820e-1 3.068910825524e-1 5.246273369346e-1 5.146793127968e-2 6.320620974933e-2 6.328104735738e-2 5.991571899492e-2 5.532498572476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019429433277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969265817472e-1 5.080828702464e-1 4.698838847478e-1 7.553106782420e-1 4.487010373221e-1 4.769138952706e-1 1.870381030196e-1 5.144610833348e-1 4.589784944445e-2 2.588551681208e-2 5.766803785660e-3 3.580263157116e-2 4.875849773309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017806955541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944985031989e-1 5.074890111066e-1 4.627492851637e-1 7.536681880795e-1 4.451708930642e-1 4.999668110893e-1 1.926949050374e-1 4.983421563031e-1 4.858936422637e-2 3.205869406076e-2 5.474930197110e-3 3.056566606868e-2 4.653854794541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012488130840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884147834630e-1 5.110841480315e-1 4.560241816448e-1 7.643394980067e-1 4.497804302072e-1 5.004487439911e-1 1.847415123245e-1 4.942361334199e-1 4.830399836688e-2 3.238277982439e-2 5.827181348191e-3 3.020941548502e-2 4.669532472628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977734828901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906293044599e-1 5.884718014102e-1 3.912603965639e-1 5.780030392992e-1 3.874707545909e-1 5.024717311276e-1 2.888616524226e-1 5.690787645249e-1 5.263957791510e-2 4.885389379998e-2 6.537519839546e-2 6.417842119182e-2 5.044029319939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988493810276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974411501905e-1 5.840307217495e-1 3.840614402128e-1 5.971436239839e-1 3.988671050814e-1 4.977119202401e-1 2.901094361249e-1 5.546180373875e-1 5.623108749659e-2 5.577164766569e-2 5.997387604096e-2 6.211981235724e-2 5.041395174538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008337568908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899673215193e-1 5.120282313489e-1 4.561073037156e-1 7.575009758834e-1 4.507904783086e-1 5.038188028289e-1 1.837528199433e-1 4.908792026457e-1 4.851462461035e-2 3.386803067617e-2 4.966872390813e-3 2.971297459851e-2 4.642993043828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014692925890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931737069908e-1 5.106216574884e-1 4.715761313349e-1 7.551009378057e-1 4.445467452318e-1 4.750276879121e-1 1.832305495860e-1 5.191381534847e-1 4.621970258835e-2 2.601642935759e-2 5.279770545664e-3 3.602997589911e-2 4.873147766432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998697745331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800408622065e-1 5.180988212003e-1 4.397952844306e-1 7.580984681099e-1 4.522235110724e-1 5.034769538006e-1 1.768459540782e-1 5.037533144597e-1 4.650931050701e-2 3.324558839924e-2 2.455343918053e-3 3.549262818277e-2 4.866170496569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993578465205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779129369375e-1 5.191955598855e-1 4.458190429843e-1 7.512277275987e-1 4.446042822842e-1 4.994684816744e-1 1.791073530405e-1 5.099809350204e-1 4.616857495485e-2 3.294103669796e-2 3.069391420470e-3 3.539342643277e-2 4.868971627306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015490927123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989344983469e-1 5.057098949454e-1 4.670313462133e-1 7.651258700480e-1 4.506031252986e-1 4.765053887575e-1 1.787655062213e-1 5.112698026966e-1 4.642598020120e-2 2.676560432326e-2 4.593848804134e-3 3.540252916486e-2 4.835753210191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992306440464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757680411504e-1 5.212477804551e-1 4.461617195132e-1 7.481316810488e-1 4.430881316684e-1 5.087166317434e-1 1.772939973490e-1 5.064874281109e-1 4.820249240812e-2 3.406750626537e-2 2.407057133905e-3 3.377244633486e-2 4.696152728281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993652031804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768733523540e-1 5.196066225113e-1 4.443987404301e-1 7.551779532172e-1 4.403310630621e-1 5.039165557120e-1 1.770932145687e-1 5.118675929004e-1 4.768606366424e-2 3.339822623657e-2 2.352538221710e-3 3.339542679524e-2 4.755468213030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998343052796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780406763518e-1 5.182532724516e-1 4.471011239699e-1 7.606357957623e-1 4.433426321594e-1 5.024746465595e-1 1.744435074887e-1 5.091943129754e-1 4.662846499545e-2 3.299595390212e-2 2.093462810990e-3 3.521880308015e-2 4.792040028868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996476198578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777920540473e-1 5.187771159524e-1 4.448270672997e-1 7.593378969673e-1 4.409065749764e-1 5.077722482903e-1 1.732776053399e-1 5.099878483942e-1 4.686321795668e-2 3.299907777767e-2 1.717027486333e-3 3.441210367899e-2 4.780636041095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019926555087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939419116911e-1 5.092284583255e-1 4.637854161711e-1 7.606721278241e-1 4.466276453613e-1 5.044227361369e-1 1.803438582904e-1 4.947182335915e-1 4.984595291690e-2 3.540995052447e-2 4.921921967445e-3 2.961278135537e-2 4.639556093042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991616395124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721194357809e-1 5.212443299766e-1 4.353531664328e-1 7.492280272049e-1 4.479347298198e-1 5.128211270388e-1 1.827965546394e-1 5.043778626847e-1 4.725711958587e-2 3.578485792073e-2 2.614223429550e-3 3.237496280435e-2 4.770999780598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019876377198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959048444065e-1 5.070064165163e-1 4.543060841175e-1 7.562573783535e-1 4.769574310846e-1 5.047755033494e-1 1.886813996303e-1 4.743030266830e-1 4.748396458057e-2 3.179154649368e-2 7.023672357129e-3 2.875334297919e-2 4.663176664642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989323841016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922301834366e-1 5.873541170037e-1 3.985069302789e-1 5.917942131497e-1 3.785267010948e-1 5.167684221239e-1 2.898798359919e-1 5.564778592372e-1 5.605313860768e-2 5.762469981190e-2 5.839568918396e-2 5.673928312324e-2 4.897276797208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017157800445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923435396343e-1 5.117309557875e-1 4.600155325626e-1 7.495439128950e-1 4.596118715936e-1 5.047149951420e-1 1.889486552837e-1 4.861596531194e-1 4.863510580430e-2 3.395810045061e-2 6.692981855566e-3 2.787277726463e-2 4.692971905171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965828393537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836280544252e-1 5.935900704122e-1 4.086867390812e-1 5.552954019597e-1 3.853283165425e-1 5.126203477494e-1 2.914049854502e-1 5.612454543013e-1 5.245585688848e-2 4.986293786688e-2 6.325569376741e-2 6.132681453059e-2 4.712772056235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986797654755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898140578950e-1 5.904643401578e-1 3.927521883917e-1 5.903715845738e-1 3.811304362389e-1 5.198286525315e-1 2.896167428237e-1 5.522771809999e-1 5.677242557134e-2 6.035677702966e-2 5.820056318242e-2 5.623834055279e-2 4.897436480674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019749833611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940963017995e-1 5.079848210708e-1 4.560478397662e-1 7.557794621513e-1 4.811243173262e-1 5.057779858984e-1 1.888146621962e-1 4.689301512460e-1 4.774153094449e-2 3.261948603991e-2 7.149094903127e-3 2.772296508718e-2 4.596121518164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992061579811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776790733107e-1 5.191942814335e-1 4.416365171259e-1 7.544717340956e-1 4.378058015419e-1 5.100820027220e-1 1.749610194600e-1 5.141013485819e-1 4.740192084996e-2 3.221338355120e-2 1.865876849289e-3 3.289013227786e-2 4.775848801096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990426224037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773616974002e-1 5.193361934043e-1 4.359187372858e-1 7.514495261551e-1 4.462651558587e-1 5.086257833894e-1 1.798996868811e-1 5.076805267886e-1 4.613681450347e-2 3.283257414037e-2 2.695333943953e-3 3.355836803682e-2 4.866582624964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993958955465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777767449446e-1 5.204445029601e-1 4.442521917010e-1 7.502544717605e-1 4.486632905481e-1 5.012864260217e-1 1.782426869882e-1 5.085873581794e-1 4.569994301247e-2 3.264069625773e-2 2.688991557843e-3 3.421994812708e-2 4.920170340613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994191595857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734207372846e-1 5.207755262333e-1 4.453945264450e-1 7.507278572469e-1 4.365049056573e-1 5.114461828352e-1 1.811524310833e-1 5.095082060509e-1 4.868124480621e-2 3.338643569505e-2 2.684259450727e-3 3.389103029867e-2 4.661825277025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993560289568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769727512478e-1 5.189030279508e-1 4.422696487561e-1 7.547724087082e-1 4.399689612993e-1 5.075103367933e-1 1.766362793145e-1 5.135813484764e-1 4.709367847371e-2 3.282241978466e-2 2.098423222415e-3 3.300520024423e-2 4.792580529661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994855842979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788664200266e-1 5.181629980047e-1 4.379610803091e-1 7.572149648350e-1 4.452619499241e-1 5.135813003575e-1 1.748908611824e-1 5.072968713793e-1 4.749139821803e-2 3.278118639630e-2 1.775740997535e-3 3.222711124553e-2 4.734396010316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994008132570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727050953265e-1 5.208433168303e-1 4.412299440432e-1 7.500621333967e-1 4.406639993586e-1 5.098170033481e-1 1.831434705668e-1 5.102773788662e-1 4.815797764180e-2 3.325203904065e-2 2.519956914379e-3 3.409307524202e-2 4.724274199463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017415891879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947018791861e-1 5.097368096110e-1 4.803964208828e-1 7.479034435434e-1 4.484820272995e-1 4.672502415456e-1 1.891441543720e-1 5.167948199176e-1 4.568544857085e-2 2.494446220218e-2 6.603430172464e-3 3.684843107882e-2 4.892432349684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994490917638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776126943855e-1 5.190344051747e-1 4.426287266977e-1 7.475798311536e-1 4.432776861055e-1 5.107136830374e-1 1.816962721187e-1 5.063404738408e-1 4.868098389860e-2 3.412321207715e-2 2.814230306612e-3 3.351915920219e-2 4.646955963951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995244858975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816003619360e-1 5.171307543048e-1 4.500553195616e-1 7.575745411870e-1 4.430698919157e-1 5.027041729675e-1 1.753862610757e-1 5.037950125089e-1 4.814096843140e-2 3.362559963018e-2 2.415796952058e-3 3.311197717848e-2 4.663420132578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021243850801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985242379665e-1 5.082634027114e-1 4.572650104619e-1 7.604915338817e-1 4.819475051985e-1 4.978934596467e-1 1.810189678802e-1 4.744528045590e-1 4.741165392181e-2 3.297028468331e-2 5.771141188139e-3 2.824801858535e-2 4.698583011607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991676119554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901823140249e-1 5.884844076928e-1 3.862713894700e-1 5.876148715658e-1 3.964992326903e-1 5.400708318386e-1 2.918900729733e-1 5.254698971288e-1 4.932767964867e-2 6.366023842686e-2 5.784054283058e-2 5.739783808053e-2 5.696680318291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995924286714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779973102874e-1 5.183650720981e-1 4.457554428237e-1 7.562229017234e-1 4.411203708108e-1 5.063705004437e-1 1.799896577952e-1 5.042712264953e-1 4.826828457346e-2 3.452308044648e-2 2.282153449158e-3 3.409498291189e-2 4.666330285501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013050158634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877239899076e-1 5.157494755003e-1 4.810361685221e-1 7.640273452090e-1 4.487802553253e-1 4.631839005348e-1 1.772188081502e-1 5.144445364828e-1 4.579872939572e-2 2.488731481661e-2 6.124121266399e-3 3.512088914447e-2 4.895462437830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972908260031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889561712901e-1 5.923811193203e-1 3.935501719605e-1 5.667395806044e-1 3.847694083493e-1 5.520806894811e-1 2.839954254059e-1 5.326294080928e-1 5.073348105663e-2 5.574907397498e-2 6.435955616590e-2 5.657077443805e-2 5.039339989154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035637662298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117935133822e-1 5.016384304815e-1 4.776157871061e-1 7.750566839978e-1 4.731684502342e-1 4.701890329711e-1 1.736286639902e-1 4.929819799011e-1 4.660641480406e-2 2.599449416612e-2 8.580808362331e-3 2.965235764120e-2 4.873104525987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016548287692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922306757338e-1 5.096792892873e-1 4.385837513700e-1 7.638124493441e-1 4.616777797617e-1 5.095318332237e-1 1.784076312403e-1 4.964258828623e-1 4.772541319812e-2 3.639945048129e-2 4.214908742055e-3 2.956176568361e-2 4.829745676411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003848447630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838757653687e-1 5.146159245413e-1 4.439383028128e-1 7.635585622823e-1 4.510450788458e-1 5.041666535411e-1 1.731742370947e-1 5.024156877313e-1 4.693894923835e-2 3.501374889888e-2 1.973186166637e-3 3.556974389446e-2 4.756260721362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999064329707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776063055925e-1 5.182602447284e-1 4.444746194845e-1 7.511438016858e-1 4.514146737385e-1 5.014741919061e-1 1.823035230715e-1 5.039842209900e-1 4.721911352677e-2 3.469762468547e-2 2.465072126046e-3 3.630213534295e-2 4.771880282869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993132295389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719885725264e-1 5.218312226646e-1 4.414017932283e-1 7.443942206215e-1 4.421287019354e-1 5.149397371014e-1 1.863534623537e-1 5.030704610673e-1 4.962111202404e-2 3.417454750749e-2 2.893158135249e-3 3.427864806340e-2 4.605665816051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986574771836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949550307226e-1 5.818440084750e-1 3.899289454260e-1 5.914862024864e-1 4.009280815302e-1 5.368369981622e-1 2.916702985586e-1 5.174558780857e-1 4.888251735975e-2 6.273742942096e-2 5.944876474151e-2 5.437476391899e-2 5.602585294850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980357805603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911084192212e-1 5.867933300377e-1 3.926866724912e-1 5.740396386690e-1 3.880789359009e-1 5.518452621745e-1 2.951724358294e-1 5.187731381768e-1 5.214806137167e-2 5.734547989610e-2 6.464979498805e-2 5.700636887268e-2 5.071026797349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022394007993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837705898131e-1 5.167495546409e-1 4.906711100187e-1 7.635112551010e-1 4.476948828971e-1 4.585923244047e-1 1.809155459095e-1 5.183388758877e-1 4.585563520096e-2 2.479978254382e-2 6.320964182712e-3 3.605210361332e-2 4.912138377966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993626542233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764081111188e-1 5.195835151525e-1 4.434460056274e-1 7.481518868355e-1 4.403745602611e-1 5.089347092348e-1 1.827046380708e-1 5.087853842488e-1 4.819835476097e-2 3.382710834391e-2 2.737560009250e-3 3.368490990950e-2 4.678979865916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997300996396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759852609599e-1 5.195881750527e-1 4.389531788480e-1 7.575281877913e-1 4.419726629947e-1 5.104190341386e-1 1.776352168770e-1 5.111652339919e-1 4.737128614700e-2 3.295654775221e-2 1.752032827835e-3 3.379866991362e-2 4.817550910160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014958299757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919131697556e-1 5.113988301807e-1 4.454250613927e-1 7.535190180331e-1 4.757569406131e-1 5.112505414893e-1 1.847746071329e-1 4.798096541381e-1 4.771626782122e-2 3.338309889928e-2 5.709044166090e-3 2.747951782920e-2 4.682254830597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993879033870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755442844209e-1 5.204128093536e-1 4.455967740676e-1 7.486329852046e-1 4.379585792918e-1 5.117807770215e-1 1.802197068714e-1 5.080229914065e-1 4.894457078997e-2 3.377323763354e-2 2.678668765447e-3 3.383782475191e-2 4.647582429068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992113299101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771282798389e-1 5.199643937256e-1 4.383301302915e-1 7.482668829927e-1 4.457168437197e-1 5.077738608866e-1 1.798041801410e-1 5.103313820918e-1 4.610394993372e-2 3.342365960833e-2 2.697928091607e-3 3.354944715134e-2 4.902236062832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986353715257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859615211879e-1 5.888385658798e-1 4.079916733254e-1 5.745923151396e-1 3.871148881125e-1 5.048651144920e-1 2.942782957918e-1 5.580258322731e-1 5.420224921463e-2 5.280381982933e-2 6.590582634183e-2 6.388205610431e-2 4.789155756457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015597584369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920520694201e-1 5.114171329954e-1 4.550678801640e-1 7.501877274024e-1 4.604648325405e-1 5.100094169231e-1 1.861234166980e-1 4.882583435825e-1 4.790869351008e-2 3.273422039674e-2 6.042779998418e-3 2.830794407299e-2 4.702312666457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997282671553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726507327613e-1 5.206161537607e-1 4.424307122034e-1 7.568525076889e-1 4.379511374475e-1 5.106234292718e-1 1.777240609311e-1 5.136016264230e-1 4.763685580977e-2 3.470737627228e-2 1.656924249818e-3 3.298441315817e-2 4.784674157498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002096795300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778550365909e-1 5.171076163656e-1 4.471760547502e-1 7.618259007999e-1 4.378782428336e-1 5.104211827322e-1 1.769432918515e-1 5.071895379355e-1 4.884775570290e-2 3.607533294554e-2 1.688161267649e-3 3.289601091429e-2 4.619267061021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994795985347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765731802358e-1 5.197929510402e-1 4.434505409035e-1 7.531331876153e-1 4.517261670820e-1 5.080778501192e-1 1.772205321331e-1 4.989200050870e-1 4.762845923094e-2 3.569809578615e-2 2.607251218473e-3 3.285636947733e-2 4.711139541754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019193400391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968314916755e-1 5.066012455182e-1 4.672568035142e-1 7.657982072534e-1 4.520405245446e-1 5.023270775976e-1 1.797778423740e-1 4.861879009590e-1 4.932504248495e-2 3.385654324560e-2 5.559584242920e-3 2.843566987449e-2 4.519546710707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002253477049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835425100312e-1 5.156842495308e-1 4.511090743284e-1 7.622834675634e-1 4.413383878424e-1 5.091697709069e-1 1.711590564618e-1 5.016757685129e-1 4.961584372978e-2 3.680641209919e-2 1.735869991848e-3 3.299904374375e-2 4.513402230623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999619016467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774111983346e-1 5.181816410714e-1 4.432015999342e-1 7.642967407859e-1 4.458629658164e-1 5.064319562923e-1 1.735150507418e-1 5.068276476415e-1 4.749928204272e-2 3.497465330167e-2 1.654531837275e-3 3.225616826139e-2 4.750558040618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012373148415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936030690918e-1 5.103198898953e-1 4.473774906992e-1 7.421792109991e-1 4.754735895489e-1 5.088216821744e-1 1.910753922586e-1 4.816074105279e-1 4.714884792385e-2 3.355882830356e-2 6.673929172001e-3 2.750569372896e-2 4.702811409190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998496593321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790529650672e-1 5.179159917041e-1 4.419210249567e-1 7.599025252450e-1 4.415934161699e-1 5.084039079507e-1 1.753446691016e-1 5.103183750987e-1 4.714564311906e-2 3.276576842571e-2 1.815229705376e-3 3.388784806124e-2 4.842922871565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992626773240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798756756179e-1 5.191780655990e-1 4.437220461642e-1 7.514172204297e-1 4.445954007774e-1 5.071245017564e-1 1.720763960933e-1 5.103169546738e-1 4.707170431020e-2 3.329771041006e-2 1.879378465564e-3 3.424013842428e-2 4.783158051870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999877576093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763801582898e-1 5.179623832616e-1 4.435000398948e-1 7.582174672988e-1 4.365152746539e-1 5.098644118426e-1 1.808192859204e-1 5.122932760582e-1 4.803278290019e-2 3.324251776311e-2 2.278585686792e-3 3.373766876640e-2 4.703372375669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983406245847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924062498543e-1 5.867246568326e-1 4.019675761484e-1 5.822279242090e-1 3.849397680548e-1 5.392283120977e-1 2.906629495795e-1 5.261678795720e-1 4.995338614645e-2 5.749335379662e-2 6.220912649230e-2 5.711154263017e-2 5.231352043319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988010674745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870126729963e-1 5.854142930398e-1 3.842924144339e-1 5.867272931971e-1 3.977552509962e-1 5.482768383684e-1 2.967993497431e-1 5.171970731000e-1 4.976846310775e-2 6.372525277933e-2 6.143506187650e-2 5.487396743202e-2 5.473274367479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015534326306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946051016183e-1 5.080793829186e-1 4.610852908511e-1 7.617316081456e-1 4.450551008550e-1 4.809910565504e-1 1.814775673150e-1 5.209710779908e-1 4.640417355563e-2 2.643470960000e-2 4.485842402148e-3 3.514974341418e-2 4.906367108913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994002659359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735786750775e-1 5.203209323539e-1 4.500827687451e-1 7.512992511789e-1 4.350013152614e-1 5.063348208873e-1 1.813264562020e-1 5.102217407969e-1 4.943320453770e-2 3.265980447848e-2 2.639324151229e-3 3.437396017167e-2 4.673040551645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021504320913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980631106019e-1 5.070399755830e-1 4.510702057082e-1 7.620719910895e-1 4.559272599421e-1 4.888438118718e-1 1.788444559042e-1 5.150004144110e-1 4.642278908477e-2 2.712960556705e-2 3.259048631476e-3 3.743995353325e-2 5.039169898517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015357226849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909182394069e-1 5.105733252083e-1 4.352817874730e-1 7.652515619446e-1 4.659818228576e-1 5.184175226973e-1 1.794289818460e-1 4.865748492170e-1 4.909071885681e-2 3.366580658245e-2 3.953196900849e-3 2.909346816120e-2 4.712594569664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993698946423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788026302107e-1 5.191663537393e-1 4.480142021101e-1 7.507246646846e-1 4.399670294177e-1 5.064171058997e-1 1.778664959043e-1 5.078339021795e-1 4.818055172657e-2 3.405474393763e-2 2.501440162689e-3 3.357184814874e-2 4.659797830114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997771905594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776197205323e-1 5.186060713557e-1 4.399945114018e-1 7.569228658413e-1 4.461236926091e-1 5.103871945774e-1 1.766317263912e-1 5.083176805305e-1 4.844336371958e-2 3.241969620580e-2 2.444125585119e-3 3.206791194619e-2 4.779334489788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989771129745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846230483574e-1 5.895186583362e-1 3.903502147478e-1 5.842894925373e-1 3.803816994761e-1 5.468726414338e-1 2.977968736027e-1 5.271479312404e-1 5.123945429413e-2 6.106021972228e-2 6.556722096621e-2 5.795242549343e-2 5.297124953705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013976070141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924884922065e-1 5.106165402463e-1 4.462490647828e-1 7.580294428329e-1 4.667609869448e-1 5.080665570748e-1 1.806304444302e-1 4.891422067627e-1 4.763452809991e-2 3.296118750858e-2 4.718885592901e-3 2.908952060707e-2 4.758821305167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990548752321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770673552420e-1 5.203042123148e-1 4.397572683973e-1 7.509750469975e-1 4.461677864061e-1 5.090853415468e-1 1.772844486201e-1 5.060156218929e-1 4.787898874268e-2 3.317128887147e-2 2.325946459670e-3 3.319149010657e-2 4.732395672361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993410369117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754698952331e-1 5.189074863676e-1 4.517417715539e-1 7.527473016674e-1 4.350050651756e-1 5.011442374502e-1 1.828517535401e-1 5.127351621053e-1 4.757452718088e-2 3.183703173373e-2 3.078868386939e-3 3.349979242260e-2 4.681747629999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013768968942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918152522049e-1 5.103809397831e-1 4.457059114559e-1 7.429831031500e-1 4.684637657798e-1 5.109511688280e-1 1.930041682104e-1 4.876550443738e-1 4.762492021329e-2 3.341771991459e-2 6.647285815655e-3 2.795743926469e-2 4.716224994763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981731429878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868290536943e-1 5.857661864845e-1 3.811867344555e-1 5.867511950049e-1 3.983118711957e-1 5.496295926367e-1 2.952810369937e-1 5.170228992787e-1 5.012271499142e-2 6.172617166534e-2 6.010576058715e-2 5.503172397045e-2 5.396648891956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015211021250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940421357884e-1 5.091355038003e-1 4.637022283027e-1 7.608786042741e-1 4.451057755710e-1 4.800287777407e-1 1.791995560890e-1 5.206950536442e-1 4.609680806600e-2 2.651363477092e-2 4.415497901115e-3 3.636144626759e-2 4.903599903364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999318688918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769059585174e-1 5.180516785118e-1 4.453333242936e-1 7.635175172611e-1 4.399067321060e-1 5.058976282480e-1 1.786014831072e-1 5.055082624927e-1 4.806046116606e-2 3.391662954224e-2 2.401372467725e-3 3.442812266968e-2 4.678951853390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994584539246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732322968578e-1 5.211291112769e-1 4.407989780358e-1 7.522934867640e-1 4.408402355212e-1 5.138401830857e-1 1.773978324254e-1 5.117097567707e-1 4.804543305021e-2 3.271668145680e-2 1.971900921753e-3 3.316513465083e-2 4.744350842944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998021480268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810587835361e-1 5.168179165360e-1 4.462580607035e-1 7.595688487693e-1 4.418678550895e-1 5.034084325009e-1 1.768930563485e-1 5.088868113583e-1 4.701418753981e-2 3.253222378002e-2 2.525913011319e-3 3.344878664904e-2 4.774060444565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998597237896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787918160879e-1 5.179288180739e-1 4.534325283269e-1 7.547468907018e-1 4.418238060439e-1 4.981353493934e-1 1.770804126231e-1 5.104167695169e-1 4.710963045583e-2 3.284400798065e-2 2.792819167471e-3 3.624152679180e-2 4.725286273221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020363764632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913510446270e-1 5.091573726038e-1 4.632778985490e-1 7.632212072185e-1 4.456048460264e-1 4.815096724778e-1 1.823485505349e-1 5.209509229871e-1 4.644680773556e-2 2.712651165837e-2 4.661359081900e-3 3.561735247387e-2 4.909021865776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995954151469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745907064904e-1 5.204428083554e-1 4.364852064256e-1 7.488720171318e-1 4.460013639009e-1 5.094654920054e-1 1.818342545459e-1 5.119221863662e-1 4.639509427192e-2 3.317186570800e-2 2.680772955151e-3 3.480752977837e-2 4.928485353378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993661553472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758852781112e-1 5.193691408111e-1 4.435274737311e-1 7.563376536947e-1 4.355345694683e-1 5.108879966318e-1 1.755584335477e-1 5.139974129962e-1 4.794185338482e-2 3.219545889969e-2 1.963382406240e-3 3.329530660379e-2 4.716759318499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997730051740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787493330032e-1 5.176473376288e-1 4.467864332651e-1 7.569033998467e-1 4.408556933352e-1 5.072958291239e-1 1.768269915582e-1 5.082537955723e-1 4.795458945548e-2 3.270558942488e-2 2.290871137267e-3 3.483035606780e-2 4.662983232131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996382152718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775975046073e-1 5.189230868694e-1 4.382395727016e-1 7.587764079320e-1 4.411455487316e-1 5.117228144682e-1 1.737011786345e-1 5.128530552231e-1 4.758497762677e-2 3.302525933278e-2 1.739875131195e-3 3.323092686152e-2 4.784194459844e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994814885198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211304100006e0 4.030354801601e-1 1.176990709014e0 1.129369793544e0 1.873622851880e0 1.427723131075e-1 7.836978567623e-2 -6.886191773740e-2 5.328703817584e-3 1.730928928046e-2 1.234896835226e-2 9.793907476436e-3 3.430900621296e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977505561463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188515554939e0 4.150551871934e-1 1.685008628620e0 1.130387208465e0 1.337224004079e0 -6.998267359221e-3 7.913500699565e-2 1.006356144228e-1 4.097042295132e-3 1.148372650302e-2 1.300679422561e-2 1.510851947572e-2 4.846541607327e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968319053712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177642240874e0 4.211753589971e-1 1.675373085666e0 1.125447490384e0 1.334724299595e0 -1.832166850676e-3 8.258357792500e-2 1.040165246297e-1 4.112100144946e-3 1.172515795359e-2 1.318390720961e-2 1.524275619128e-2 4.924720992870e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.022991603415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.262296025444e0 3.755261166938e-1 1.210541091106e0 1.129689070800e0 1.892047584418e0 1.189342458130e-1 6.784841726250e-2 -7.988921326994e-2 5.085768306534e-3 1.673249431088e-2 1.170897360011e-2 9.279452398291e-3 3.191576533300e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998631675916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236149268134e0 3.894120015445e-1 1.699260059438e0 1.134848454782e0 1.354264769139e0 -1.763465488108e-2 7.441600671126e-2 8.177588733573e-2 3.965455332325e-3 1.098445250860e-2 1.189835749512e-2 1.455055935874e-2 4.741059018107e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982313687345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198514233522e0 4.093554799671e-1 1.674849584048e0 1.137130693458e0 1.346820191494e0 -5.405523757829e-3 7.539770276283e-2 9.738287653263e-2 4.252212679234e-3 1.140995412730e-2 1.294365776804e-2 1.478945804699e-2 4.873166697972e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990378511645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224831143676e0 3.965832657061e-1 1.167985314898e0 1.136118339712e0 1.867637419698e0 1.403832670809e-1 7.579965862004e-2 -6.606205204709e-2 4.969460336322e-3 1.675482636032e-2 1.254380362470e-2 9.235012695249e-3 3.599051284240e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001157522718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228432002543e0 3.952050453294e-1 1.671253388655e0 1.119373995777e0 1.401913785359e0 -1.011860377084e-2 7.628543944393e-2 7.120419905649e-2 3.687782705485e-3 1.138866696085e-2 1.207468729772e-2 1.554302643406e-2 4.914106926801e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980997153561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211659628520e0 4.036830384047e-1 1.184497358699e0 1.103276596712e0 1.854520166159e0 1.551558393844e-1 7.952712917671e-2 -5.984291293518e-2 5.185207609786e-3 1.669869863203e-2 1.357511605911e-2 9.315173610985e-3 3.746113528654e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.007956492333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.247375535389e0 3.859293749669e-1 1.665913214220e0 1.114280083393e0 1.413885582716e0 -1.074232871903e-2 7.728405333490e-2 6.595562561351e-2 3.902081179635e-3 1.143440673500e-2 1.209760587475e-2 1.551875160413e-2 5.122506025857e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975697625102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199067963392e0 4.109674658958e-1 1.689376067458e0 1.107606487383e0 1.353300535927e0 -7.609686046026e-3 8.095566590977e-2 9.380904266354e-2 3.941052503691e-3 1.143808762906e-2 1.270889451912e-2 1.536020555123e-2 4.775842315461e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982271961319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201422991327e0 4.089240812980e-1 1.697965663919e0 1.112767966498e0 1.349869443788e0 -1.105526594113e-2 7.729391562062e-2 9.726395788430e-2 3.933627289175e-3 1.133839868624e-2 1.295934547133e-2 1.495801787494e-2 4.629817604255e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969522682443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191416777713e0 4.145029737122e-1 1.682684532052e0 1.108251240222e0 1.338652754040e0 -4.573987417305e-3 8.285798516235e-2 1.065089822230e-1 4.303549249613e-3 1.145247188399e-2 1.325605036978e-2 1.520542672888e-2 5.003926504273e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965057540810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189216844471e0 4.167595405348e-1 1.679534844719e0 1.110074044085e0 1.327944254355e0 -8.333561445329e-4 8.523751785255e-2 1.078314865243e-1 4.141706799603e-3 1.152043174106e-2 1.340464574946e-2 1.527945795301e-2 4.946122170042e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005839848336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.248295790404e0 3.836402634814e-1 1.700708897576e0 1.133029888899e0 1.363715824016e0 -1.892177497497e-2 7.221337551832e-2 7.727565597834e-2 3.782425851878e-3 1.090088407463e-2 1.214967904447e-2 1.445667236059e-2 4.592266107022e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005042195306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.247415603346e0 3.837516286838e-1 1.203435636548e0 1.121888462592e0 1.868835835247e0 1.317691698826e-1 7.116648774398e-2 -6.941135322610e-2 4.999422095281e-3 1.620902559280e-2 1.241654151557e-2 9.000494063608e-3 3.565241221338e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.157858606201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.412099784919e0 2.747323798925e-1 1.536224831533e0 1.168320786540e0 1.890845487054e0 -6.666347335545e-2 4.472554518388e-2 -1.363242435358e-1 2.087958122433e-3 1.208292579190e-2 1.027103383247e-2 8.182501869579e-3 1.273088354206e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980496286652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204607397597e0 4.073836329816e-1 1.687682685855e0 1.116239752157e0 1.349698511053e0 -7.820218531841e-3 7.641405457696e-2 9.791657504310e-2 4.203218734249e-3 1.136660947396e-2 1.313015972214e-2 1.492488093488e-2 4.749027054398e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.323864996612e-2" y3="-1.905941571454e-2" z3="8.545693945623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190926057693e0" y3="6.873323142266e-1" z3="7.821834775616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170156785046e0" y3="2.119225071668e0" z3="-1.746125675952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.251630304873e-2" y3="2.879267437003e0" z3="1.048543163243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519992406586e0" y3="-1.490475553717e-2" z3="1.278831785593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265961222438e0" y3="6.783713009433e-1" z3="-1.508311620307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277738825582e0" y3="2.172024906466e0" z3="-6.291895726991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517308019240e0" y3="2.857354944335e0" z3="2.472916566348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956036327810e0" y3="-4.441244453078e-4" z3="1.422197893874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715728614549e0" y3="7.050629430988e-1" z3="1.477714758319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695413835516e0" y3="2.127797782125e0" z3="1.763112113221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917996123758e0" y3="2.865534469875e0" z3="-5.684493553208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385087653496e0" y3="-2.658928081322e-2" z3="4.249683413337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189436143715e0" y3="6.674244249004e-1" z3="7.023561527772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210800429200e0" y3="2.112110816088e0" z3="-1.697476504258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428666102146e0" y3="2.845687488313e0" z3="1.132788233636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879035869984e0" y3="-2.251095215827e-2" z3="1.448855540686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639546338072e0" y3="7.063228718869e-1" z3="-2.350529015682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630320537155e0" y3="2.142923858468e0" z3="1.696083290835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855413637686e0" y3="2.840288075516e0" z3="3.523243878245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230250251554e1" y3="-1.816992426431e-2" z3="2.170446427743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106536893318e1" y3="6.854141749809e-1" z3="2.599890533161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107147648413e1" y3="2.133548729338e0" z3="3.182640695995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226293132187e1" y3="2.855906646166e0" z3="2.297182191336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472247520413e1" y3="1.147817375395e-2" z3="3.518749907004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351718329183e1" y3="6.834588567965e-1" z3="1.502977962231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348912703124e1" y3="2.127136474236e0" z3="-7.276623570090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476553193677e1" y3="2.889989806411e0" z3="-3.902889850707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724099254513e1" y3="5.886330924232e-3" z3="-2.195673266029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595364015206e1" y3="7.577454982369e-1" z3="-2.057734516973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600006116696e1" y3="2.169622061174e0" z3="1.410201037203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719676477305e1" y3="2.838995885489e0" z3="2.277357121906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969196539336e1" y3="1.784035281731e-2" z3="1.195129160125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846499649706e1" y3="7.397483551287e-1" z3="8.643231152122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842581489236e1" y3="2.110069486977e0" z3="1.592993562574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963854915451e1" y3="2.854997384538e0" z3="-9.147827414271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.690838121977e-2" y3="4.254380583116e0" z3="2.054501972568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232712903168e0" y3="4.966088776297e0" z3="2.060490303737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228019129151e0" y3="6.394302858228e0" z3="2.486526774758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.288574668065e-3" y3="7.096049594498e0" z3="2.339426649467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494704203349e0" y3="4.276174747233e0" z3="3.207453502389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256975763227e0" y3="4.984395262672e0" z3="2.748370362132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240406243243e0" y3="6.380481683135e0" z3="2.715440979150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474000571577e0" y3="7.108553700777e0" z3="2.873441378666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940967872659e0" y3="4.283532891025e0" z3="2.412584308493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722242299063e0" y3="4.978453349675e0" z3="3.519871494103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726492536570e0" y3="6.397199328029e0" z3="2.957968335392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927784254359e0" y3="7.069914155725e0" z3="1.258958386040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396804431656e0" y3="4.244456809377e0" z3="2.194327696663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159852799111e0" y3="4.959775467584e0" z3="2.334927796753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164062626841e0" y3="6.379378691722e0" z3="1.871984954983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384267555130e0" y3="7.054175818249e0" z3="1.061268810788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843325979559e0" y3="4.255337343792e0" z3="3.615488667390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618495901052e0" y3="4.950629567632e0" z3="3.030838134526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604035131174e0" y3="6.360106745558e0" z3="2.109201027959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838214262992e0" y3="7.058939914516e0" z3="1.539510057568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228078268716e1" y3="4.265504098182e0" z3="2.849441839696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106227759969e1" y3="4.966379486145e0" z3="3.466370335191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104875302787e1" y3="6.388021116667e0" z3="2.692310784957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229113828300e1" y3="7.113818298431e0" z3="2.764727491485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475161771549e1" y3="4.314980626287e0" z3="2.232777809934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411917564e1" y3="4.992563520683e0" z3="2.762115712915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352777597327e1" y3="6.398183940602e0" z3="3.403217204466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476164636041e1" y3="7.101550953460e0" z3="3.272772040379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722146555107e1" y3="4.275893612901e0" z3="1.893789278776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598342088570e1" y3="4.997889117033e0" z3="2.065650432323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596898054671e1" y3="6.396903836999e0" z3="1.990203902796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717566309085e1" y3="7.141946253961e0" z3="-1.112862364713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966832911856e1" y3="4.284630222879e0" z3="1.670763312756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842833684089e1" y3="4.955982609451e0" z3="1.378868988912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846479199838e1" y3="6.383731438597e0" z3="-1.238463664676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968346095145e1" y3="7.117294970966e0" z3="1.695410284451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.627115285713e-2" y3="8.494223277445e0" z3="1.355327444090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228538739600e0" y3="9.219975983096e0" z3="1.738985319396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232621442256e0" y3="1.065264357196e1" z3="1.781743949560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.804269134022e-2" y3="1.138013934400e1" z3="8.478670332030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447553828681e0" y3="8.480229113346e0" z3="1.745749882114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223208055434e0" y3="9.187233538861e0" z3="-8.714158638453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242245875142e0" y3="1.066686537316e1" z3="-1.436714763801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491212615379e0" y3="1.136927144678e1" z3="1.954515819014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897038884871e0" y3="8.485107344712e0" z3="-2.290503608663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.649756228661e0" y3="9.244841281441e0" z3="-8.269121320843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685944049639e0" y3="1.067328786551e1" z3="2.010126389962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915735362047e0" y3="1.135681201773e1" z3="2.475857772222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402540524731e0" y3="8.485665555068e0" z3="-1.630332599156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146173124650e0" y3="9.245671463974e0" z3="-2.759777214162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144433413115e0" y3="1.066478115394e1" z3="8.661001755850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.351414834168e0" y3="1.133325345276e1" z3="1.953283288785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819782660209e0" y3="8.487813425469e0" z3="-1.301697670562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607183080787e0" y3="9.234122660265e0" z3="1.076844107362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599106363362e0" y3="1.061038990272e1" z3="1.755102400938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844197541070e0" y3="1.132220618742e1" z3="2.248386076612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231241008703e1" y3="8.480094539985e0" z3="1.133848080353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110932952093e1" y3="9.230004290568e0" z3="-1.929978269999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107460616834e1" y3="1.065737072398e1" z3="9.696316328371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228534980397e1" y3="1.135365883061e1" z3="1.275801844790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479374502328e1" y3="8.514266487346e0" z3="2.168809602439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355886680407e1" y3="9.173862898383e0" z3="-1.004007267267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354670278333e1" y3="1.069281252767e1" z3="-1.780502027309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478767358507e1" y3="1.140254341110e1" z3="6.045781218057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721362478781e1" y3="8.567480509149e0" z3="1.842206327386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598454286482e1" y3="9.253319933518e0" z3="2.031394360491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599758642243e1" y3="1.068706256417e1" z3="1.125407075575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722730514846e1" y3="1.137065790742e1" z3="9.413957452029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966068926653e1" y3="8.521196200382e0" z3="2.029625990305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842265261028e1" y3="9.248717239131e0" z3="2.325118540870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842694279896e1" y3="1.067327118962e1" z3="2.376633638620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966937651564e1" y3="1.136802691118e1" z3="2.461797255372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.057583344610e-3" y3="1.275208309145e1" z3="9.807711508288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202813422943e0" y3="1.350090469799e1" z3="2.097936820293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219826129861e0" y3="1.489870073131e1" z3="1.018167779766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.754160454733e-3" y3="1.560562200336e1" z3="-2.748346207023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493112272468e0" y3="1.276159585252e1" z3="2.281888280129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265463861714e0" y3="1.344337341941e1" z3="-1.450971392033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286417242680e0" y3="1.491380507202e1" z3="-2.549878237620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490115591926e0" y3="1.562592460231e1" z3="1.465852399904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915577067026e0" y3="1.277117346057e1" z3="3.475379251285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693711092145e0" y3="1.348455743316e1" z3="3.234141178965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689822878397e0" y3="1.491204596535e1" z3="2.921692277188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919980801333e0" y3="1.561508843792e1" z3="2.748833816616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363580832978e0" y3="1.275472587583e1" z3="3.253953390305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146333612434e0" y3="1.347254412845e1" z3="3.450599236659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151901537348e0" y3="1.488439539230e1" z3="2.968590561925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381892922856e0" y3="1.555906987448e1" z3="1.997332847496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843073172730e0" y3="1.273579010308e1" z3="3.066094555475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594072513084e0" y3="1.345112273060e1" z3="3.240765862699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583757204534e0" y3="1.485099999533e1" z3="2.284171854410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812562993634e0" y3="1.556249227108e1" z3="-1.270654150379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229640265542e1" y3="1.275249953688e1" z3="2.902569307051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106950663347e1" y3="1.342212711135e1" z3="3.113431687016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109149282469e1" y3="1.482530227301e1" z3="-2.665292747770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233082856152e1" y3="1.555873953205e1" z3="1.087466355788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473589653108e1" y3="1.280185516425e1" z3="1.116496236610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352961451995e1" y3="1.347813774704e1" z3="2.223938652231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352786933516e1" y3="1.490822813948e1" z3="2.212740506486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476954400049e1" y3="1.565148669767e1" z3="2.770245313607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725747567802e1" y3="1.280833455055e1" z3="-1.270203478219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596722147201e1" y3="1.355910728078e1" z3="-4.982133492901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599739840460e1" y3="1.496880978143e1" z3="3.070088708103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722454411143e1" y3="1.563447473592e1" z3="3.060613320888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967959428349e1" y3="1.278940062463e1" z3="2.754816124749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847883240687e1" y3="1.352036865655e1" z3="2.250223473315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846466620987e1" y3="1.491444299492e1" z3="2.705871957041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969707167239e1" y3="1.561727823369e1" z3="2.014620947517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.044601343668e-2" y3="1.708026860114e1" z3="-2.140261908187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230711204943e0" y3="1.776920954945e1" z3="1.058757987466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217878746775e0" y3="1.917052668779e1" z3="1.514657492163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489417666843e-2" y3="1.986126946618e1" z3="1.208187528104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483208957573e0" y3="1.702242364617e1" z3="1.895033321543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276889135851e0" y3="1.776276826459e1" z3="5.341115257260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265460940570e0" y3="1.914394212837e1" z3="1.115016038517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505735742973e0" y3="1.984901243979e1" z3="1.746008750468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913634480022e0" y3="1.700611502071e1" z3="1.552155193137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712550482589e0" y3="1.773000498584e1" z3="2.305198767960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721828781082e0" y3="1.914566219853e1" z3="1.829904481090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948905700283e0" y3="1.985534753838e1" z3="1.222474757107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418358288243e0" y3="1.696891039373e1" z3="-1.855513916913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129934742038e0" y3="1.772272057029e1" z3="-2.158655579835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169528631803e0" y3="1.915997916848e1" z3="-9.979708549373e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389898501893e0" y3="1.983809304653e1" z3="1.541736321280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850922818706e0" y3="1.701701904698e1" z3="5.069116066869e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648467930531e0" y3="1.772792968338e1" z3="-3.333862120052e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636363295086e0" y3="1.912299833569e1" z3="1.104085778647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861318459616e0" y3="1.983131429092e1" z3="9.385189548583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228500705761e1" y3="1.697392218696e1" z3="-2.206161814177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105716026296e1" y3="1.771176470937e1" z3="4.598756118149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107711368833e1" y3="1.911415573480e1" z3="7.784855249753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230795372613e1" y3="1.984020150955e1" z3="9.258280815859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479449584117e1" y3="1.704509893109e1" z3="1.367190124445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357468101012e1" y3="1.774270709565e1" z3="-2.273194699424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354182829835e1" y3="1.917773578385e1" z3="-1.001560231397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475067028335e1" y3="1.987270656544e1" z3="1.630386031783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723359623370e1" y3="1.704535830244e1" z3="2.786685224126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600742313301e1" y3="1.774696847025e1" z3="1.827417777159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600345782960e1" y3="1.916257047151e1" z3="4.060362253887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721570521802e1" y3="1.983528551870e1" z3="1.804107589528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968467066439e1" y3="1.704844702114e1" z3="1.807115319407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845847399055e1" y3="1.775166566131e1" z3="2.274650693795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844680146045e1" y3="1.915172787360e1" z3="1.410762810997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966930408440e1" y3="1.987274968690e1" z3="1.425032400845e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.249816380071e-2" y3="1.638759365132e1" z3="-1.496156922455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.739830844340e0" y3="1.724777965967e1" z3="-1.446021014252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294562225832e1" y3="1.728967677168e1" z3="-1.470624930139e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396633136064e0" y3="1.410809366710e1" z3="-1.439916628326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044184464093e1" y3="1.506924889928e1" z3="-1.353810862257e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665003200813e1" y3="1.327250281864e1" z3="-1.335553093848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302640566910e0" y3="9.921681822352e0" z3="-1.380623655607e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.844639460557e0" y3="8.874169943885e0" z3="-1.478048021689e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356123853250e1" y3="9.894335741810e0" z3="-1.383908655302e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131163470174e0" y3="8.859326212301e0" z3="-1.408222756452e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043755662861e1" y3="8.851858124246e0" z3="-1.422912610575e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782587649115e1" y3="6.778053403393e0" z3="-1.366786134512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.866890546559e0" y3="2.511986303475e0" z3="-1.385154715442e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504730873616e0" y3="2.520875995767e0" z3="-1.359218195840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411741152113e1" y3="2.516665418780e0" z3="-1.330411650754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291332078265e0" y3="1.461182907492e0" z3="-1.369990912748e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.714931651788e0" y3="1.083592120598e0" z3="-1.569018925264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661264219580e1" y3="4.365909878423e-1" z3="-1.453120191978e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.0191,.0855;-1.1909,.6873,.0782;-1.1702,2.1192,-.1746;.0325,2.8793,.1049;2.52,-.0149,.1279;1.266,.6784,-.1508;1.2777,2.172,-.0629;2.5173,2.8574,.2473;4.956,-.0004,.1422;3.7157,.7051,.1478;3.6954,2.1278,.1763;4.918,2.8655,-.0568;7.3851,-.0266,.0425;6.1894,.6674,.0702;6.2108,2.1121,-.1697;7.4287,2.8457,.1133;9.879,-.0225,.1449;8.6395,.7063,-.2351;8.6303,2.1429,.1696;9.8554,2.8403,.3523;12.3025,-.0182,.217;11.0654,.6854,.26;11.0715,2.1335,.3183;12.2629,2.8559,.2297;14.7225,.0115,.0352;13.5172,.6835,.1503;13.4891,2.1271,-.0728;14.7655,2.89,-.039;17.241,.0059,-.2196;15.9536,.7577,-.2058;16.0001,2.1696,.141;17.1968,2.839,.2277;19.692,.0178,.1195;18.465,.7397,.0864;18.4258,2.1101,.1593;19.6385,2.855,-.0915;.0169,4.2544,.2055;-1.2327,4.9661,.206;-1.228,6.3943,.2487;-.0023,7.096,.2339;2.4947,4.2762,.3207;1.257,4.9844,.2748;1.2404,6.3805,.2715;2.474,7.1086,.2873;4.941,4.2835,.2413;3.7222,4.9785,.352;3.7265,6.3972,.2958;4.9278,7.0699,.1259;7.3968,4.2445,.2194;6.1599,4.9598,.2335;6.1641,6.3794,.1872;7.3843,7.0542,.1061;9.8433,4.2553,.3615;8.6185,4.9506,.3031;8.604,6.3601,.2109;9.8382,7.0589,.154;12.2808,4.2655,.2849;11.0623,4.9664,.3466;11.0488,6.388,.2692;12.2911,7.1138,.2765;14.7516,4.315,.2233;13.5241,4.9926,.2762;13.5278,6.3982,.3403;14.7616,7.1016,.3273;17.2215,4.2759,.1894;15.9834,4.9979,.2066;15.969,6.3969,.199;17.1757,7.1419,-.1113;19.6683,4.2846,.1671;18.4283,4.956,.1379;18.4648,6.3837,-.1238;19.6835,7.1173,.1695;-.0263,8.4942,.1355;-1.2285,9.22,.1739;-1.2326,10.6526,.1782;-.018,11.3801,.0848;2.4476,8.4802,.1746;1.2232,9.1872,-.0871;1.2422,10.6669,-.1437;2.4912,11.3693,.1955;4.897,8.4851,-.2291;3.6498,9.2448,-.0827;3.6859,10.6733,.201;4.9157,11.3568,.2476;7.4025,8.4857,-.163;6.1462,9.2457,-.276;6.1444,10.6648,.0866;7.3514,11.3333,.1953;9.8198,8.4878,-.1302;8.6072,9.2341,.1077;8.5991,10.6104,.1755;9.8442,11.3222,.2248;12.3124,8.4801,.1134;11.1093,9.23,-.193;11.0746,10.6574,.097;12.2853,11.3537,.1276;14.7937,8.5143,.2169;13.5589,9.1739,-.1004;13.5467,10.6928,-.1781;14.7877,11.4025,.0605;17.2136,8.5675,.1842;15.9845,9.2533,.2031;15.9976,10.6871,.1125;17.2273,11.3707,.0941;19.6607,8.5212,.203;18.4227,9.2487,.2325;18.4269,10.6733,.2377;19.6694,11.368,.2462;-.0011,12.7521,.0981;-1.2028,13.5009,.2098;-1.2198,14.8987,.1018;-.0098,15.6056,-.2748;2.4931,12.7616,.2282;1.2655,13.4434,-.1451;1.2864,14.9138,-.255;2.4901,15.6259,.1466;4.9156,12.7712,.3475;3.6937,13.4846,.3234;3.6898,14.912,.2922;4.92,15.6151,.2749;7.3636,12.7547,.3254;6.1463,13.4725,.3451;6.1519,14.8844,.2969;7.3819,15.5591,.1997;9.8431,12.7358,.3066;8.5941,13.4511,.3241;8.5838,14.851,.2284;9.8126,15.5625,-.1271;12.2964,12.7525,.2903;11.0695,13.4221,.3113;11.0915,14.8253,-.0267;12.3308,15.5587,.1087;14.7359,12.8019,.1116;13.5296,13.4781,.2224;13.5279,14.9082,.2213;14.7695,15.6515,.277;17.2575,12.8083,-.127;15.9672,13.5591,-.0498;15.9974,14.9688,.307;17.2245,15.6345,.3061;19.6796,12.7894,.2755;18.4788,13.5204,.225;18.4647,14.9144,.2706;19.6971,15.6173,.2015;.0104,17.0803,-.214;-1.2307,17.7692,.1059;-1.2179,19.1705,.1515;.0249,19.8613,.1208;2.4832,17.0224,.1895;1.2769,17.7628,.0534;1.2655,19.1439,.1115;2.5057,19.849,.1746;4.9136,17.0061,.1552;3.7126,17.73,.2305;3.7218,19.1457,.183;4.9489,19.8553,.1222;7.4184,16.9689,-.1856;6.1299,17.7227,-.2159;6.1695,19.16,-.001;7.3899,19.8381,.0154;9.8509,17.017,.0051;8.6485,17.7279,-.0033;8.6364,19.123,.011;9.8613,19.8313,.0939;12.285,16.9739,-.2206;11.0572,17.7118,.0046;11.0771,19.1142,.0778;12.308,19.8402,.0926;14.7945,17.0451,.1367;13.5747,17.7427,-.2273;13.5418,19.1777,-.01;14.7507,19.8727,.0163;17.2336,17.0454,.2787;16.0074,17.747,.1827;16.0035,19.1626,.0406;17.2157,19.8353,.018;19.6847,17.0484,.1807;18.4585,17.7517,.2275;18.4468,19.1517,.1411;19.6693,19.8727,.1425;-.0825,16.3876,-1.4962;6.7398,17.2478,-1.446;12.9456,17.2897,-1.4706;1.3966,14.1081,-1.4399;10.4418,15.0692,-1.3538;16.65,13.2725,-1.3356;1.3026,9.9217,-1.3806;6.8446,8.8742,-1.478;13.5612,9.8943,-1.3839;4.1312,8.8593,-1.4082;10.4376,8.8519,-1.4229;17.8259,6.7781,-1.3668;-1.8669,2.512,-1.3852;5.5047,2.5209,-1.3592;14.1174,2.5167,-1.3304;1.2913,1.4612,-1.37;8.7149,1.0836,-1.569;16.6126,.4366,-1.4531;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="66">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.323864996612e-2" y3="-1.905941571454e-2" z3="8.545693945623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190926057693e0" y3="6.873323142266e-1" z3="7.821834775616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170156785046e0" y3="2.119225071668e0" z3="-1.746125675952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.251630304873e-2" y3="2.879267437003e0" z3="1.048543163243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519992406586e0" y3="-1.490475553717e-2" z3="1.278831785593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265961222438e0" y3="6.783713009433e-1" z3="-1.508311620307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277738825582e0" y3="2.172024906466e0" z3="-6.291895726991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517308019240e0" y3="2.857354944335e0" z3="2.472916566348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956036327810e0" y3="-4.441244453078e-4" z3="1.422197893874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715728614549e0" y3="7.050629430988e-1" z3="1.477714758319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695413835516e0" y3="2.127797782125e0" z3="1.763112113221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917996123758e0" y3="2.865534469875e0" z3="-5.684493553208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385087653496e0" y3="-2.658928081322e-2" z3="4.249683413337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189436143715e0" y3="6.674244249004e-1" z3="7.023561527772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210800429200e0" y3="2.112110816088e0" z3="-1.697476504258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428666102146e0" y3="2.845687488313e0" z3="1.132788233636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879035869984e0" y3="-2.251095215827e-2" z3="1.448855540686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639546338072e0" y3="7.063228718869e-1" z3="-2.350529015682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630320537155e0" y3="2.142923858468e0" z3="1.696083290835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855413637686e0" y3="2.840288075516e0" z3="3.523243878245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230250251554e1" y3="-1.816992426431e-2" z3="2.170446427743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106536893318e1" y3="6.854141749809e-1" z3="2.599890533161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107147648413e1" y3="2.133548729338e0" z3="3.182640695995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226293132187e1" y3="2.855906646166e0" z3="2.297182191336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472247520413e1" y3="1.147817375395e-2" z3="3.518749907004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351718329183e1" y3="6.834588567965e-1" z3="1.502977962231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348912703124e1" y3="2.127136474236e0" z3="-7.276623570090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476553193677e1" y3="2.889989806411e0" z3="-3.902889850707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724099254513e1" y3="5.886330924232e-3" z3="-2.195673266029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595364015206e1" y3="7.577454982369e-1" z3="-2.057734516973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600006116696e1" y3="2.169622061174e0" z3="1.410201037203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719676477305e1" y3="2.838995885489e0" z3="2.277357121906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969196539336e1" y3="1.784035281731e-2" z3="1.195129160125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846499649706e1" y3="7.397483551287e-1" z3="8.643231152122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842581489236e1" y3="2.110069486977e0" z3="1.592993562574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963854915451e1" y3="2.854997384538e0" z3="-9.147827414271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.690838121977e-2" y3="4.254380583116e0" z3="2.054501972568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232712903168e0" y3="4.966088776297e0" z3="2.060490303737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228019129151e0" y3="6.394302858228e0" z3="2.486526774758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.288574668065e-3" y3="7.096049594498e0" z3="2.339426649467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494704203349e0" y3="4.276174747233e0" z3="3.207453502389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256975763227e0" y3="4.984395262672e0" z3="2.748370362132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240406243243e0" y3="6.380481683135e0" z3="2.715440979150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474000571577e0" y3="7.108553700777e0" z3="2.873441378666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940967872659e0" y3="4.283532891025e0" z3="2.412584308493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722242299063e0" y3="4.978453349675e0" z3="3.519871494103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726492536570e0" y3="6.397199328029e0" z3="2.957968335392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927784254359e0" y3="7.069914155725e0" z3="1.258958386040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396804431656e0" y3="4.244456809377e0" z3="2.194327696663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159852799111e0" y3="4.959775467584e0" z3="2.334927796753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164062626841e0" y3="6.379378691722e0" z3="1.871984954983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384267555130e0" y3="7.054175818249e0" z3="1.061268810788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843325979559e0" y3="4.255337343792e0" z3="3.615488667390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618495901052e0" y3="4.950629567632e0" z3="3.030838134526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604035131174e0" y3="6.360106745558e0" z3="2.109201027959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838214262992e0" y3="7.058939914516e0" z3="1.539510057568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228078268716e1" y3="4.265504098182e0" z3="2.849441839696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106227759969e1" y3="4.966379486145e0" z3="3.466370335191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104875302787e1" y3="6.388021116667e0" z3="2.692310784957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229113828300e1" y3="7.113818298431e0" z3="2.764727491485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475161771549e1" y3="4.314980626287e0" z3="2.232777809934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411917564e1" y3="4.992563520683e0" z3="2.762115712915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352777597327e1" y3="6.398183940602e0" z3="3.403217204466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476164636041e1" y3="7.101550953460e0" z3="3.272772040379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722146555107e1" y3="4.275893612901e0" z3="1.893789278776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598342088570e1" y3="4.997889117033e0" z3="2.065650432323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596898054671e1" y3="6.396903836999e0" z3="1.990203902796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717566309085e1" y3="7.141946253961e0" z3="-1.112862364713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966832911856e1" y3="4.284630222879e0" z3="1.670763312756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842833684089e1" y3="4.955982609451e0" z3="1.378868988912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846479199838e1" y3="6.383731438597e0" z3="-1.238463664676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968346095145e1" y3="7.117294970966e0" z3="1.695410284451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.627115285713e-2" y3="8.494223277445e0" z3="1.355327444090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228538739600e0" y3="9.219975983096e0" z3="1.738985319396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232621442256e0" y3="1.065264357196e1" z3="1.781743949560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.804269134022e-2" y3="1.138013934400e1" z3="8.478670332030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447553828681e0" y3="8.480229113346e0" z3="1.745749882114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223208055434e0" y3="9.187233538861e0" z3="-8.714158638453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242245875142e0" y3="1.066686537316e1" z3="-1.436714763801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491212615379e0" y3="1.136927144678e1" z3="1.954515819014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897038884871e0" y3="8.485107344712e0" z3="-2.290503608663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.649756228661e0" y3="9.244841281441e0" z3="-8.269121320843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685944049639e0" y3="1.067328786551e1" z3="2.010126389962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915735362047e0" y3="1.135681201773e1" z3="2.475857772222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402540524731e0" y3="8.485665555068e0" z3="-1.630332599156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146173124650e0" y3="9.245671463974e0" z3="-2.759777214162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144433413115e0" y3="1.066478115394e1" z3="8.661001755850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.351414834168e0" y3="1.133325345276e1" z3="1.953283288785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819782660209e0" y3="8.487813425469e0" z3="-1.301697670562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607183080787e0" y3="9.234122660265e0" z3="1.076844107362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599106363362e0" y3="1.061038990272e1" z3="1.755102400938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844197541070e0" y3="1.132220618742e1" z3="2.248386076612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231241008703e1" y3="8.480094539985e0" z3="1.133848080353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110932952093e1" y3="9.230004290568e0" z3="-1.929978269999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107460616834e1" y3="1.065737072398e1" z3="9.696316328371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228534980397e1" y3="1.135365883061e1" z3="1.275801844790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479374502328e1" y3="8.514266487346e0" z3="2.168809602439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355886680407e1" y3="9.173862898383e0" z3="-1.004007267267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354670278333e1" y3="1.069281252767e1" z3="-1.780502027309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478767358507e1" y3="1.140254341110e1" z3="6.045781218057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721362478781e1" y3="8.567480509149e0" z3="1.842206327386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598454286482e1" y3="9.253319933518e0" z3="2.031394360491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599758642243e1" y3="1.068706256417e1" z3="1.125407075575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722730514846e1" y3="1.137065790742e1" z3="9.413957452029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966068926653e1" y3="8.521196200382e0" z3="2.029625990305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842265261028e1" y3="9.248717239131e0" z3="2.325118540870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842694279896e1" y3="1.067327118962e1" z3="2.376633638620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966937651564e1" y3="1.136802691118e1" z3="2.461797255372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.057583344610e-3" y3="1.275208309145e1" z3="9.807711508288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202813422943e0" y3="1.350090469799e1" z3="2.097936820293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219826129861e0" y3="1.489870073131e1" z3="1.018167779766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.754160454733e-3" y3="1.560562200336e1" z3="-2.748346207023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493112272468e0" y3="1.276159585252e1" z3="2.281888280129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265463861714e0" y3="1.344337341941e1" z3="-1.450971392033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286417242680e0" y3="1.491380507202e1" z3="-2.549878237620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490115591926e0" y3="1.562592460231e1" z3="1.465852399904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915577067026e0" y3="1.277117346057e1" z3="3.475379251285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693711092145e0" y3="1.348455743316e1" z3="3.234141178965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689822878397e0" y3="1.491204596535e1" z3="2.921692277188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919980801333e0" y3="1.561508843792e1" z3="2.748833816616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363580832978e0" y3="1.275472587583e1" z3="3.253953390305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146333612434e0" y3="1.347254412845e1" z3="3.450599236659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151901537348e0" y3="1.488439539230e1" z3="2.968590561925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381892922856e0" y3="1.555906987448e1" z3="1.997332847496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843073172730e0" y3="1.273579010308e1" z3="3.066094555475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.594072513084e0" y3="1.345112273060e1" z3="3.240765862699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583757204534e0" y3="1.485099999533e1" z3="2.284171854410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812562993634e0" y3="1.556249227108e1" z3="-1.270654150379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229640265542e1" y3="1.275249953688e1" z3="2.902569307051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106950663347e1" y3="1.342212711135e1" z3="3.113431687016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109149282469e1" y3="1.482530227301e1" z3="-2.665292747770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233082856152e1" y3="1.555873953205e1" z3="1.087466355788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473589653108e1" y3="1.280185516425e1" z3="1.116496236610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352961451995e1" y3="1.347813774704e1" z3="2.223938652231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352786933516e1" y3="1.490822813948e1" z3="2.212740506486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476954400049e1" y3="1.565148669767e1" z3="2.770245313607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725747567802e1" y3="1.280833455055e1" z3="-1.270203478219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596722147201e1" y3="1.355910728078e1" z3="-4.982133492901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599739840460e1" y3="1.496880978143e1" z3="3.070088708103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722454411143e1" y3="1.563447473592e1" z3="3.060613320888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967959428349e1" y3="1.278940062463e1" z3="2.754816124749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847883240687e1" y3="1.352036865655e1" z3="2.250223473315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846466620987e1" y3="1.491444299492e1" z3="2.705871957041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969707167239e1" y3="1.561727823369e1" z3="2.014620947517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.044601343668e-2" y3="1.708026860114e1" z3="-2.140261908187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230711204943e0" y3="1.776920954945e1" z3="1.058757987466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217878746775e0" y3="1.917052668779e1" z3="1.514657492163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489417666843e-2" y3="1.986126946618e1" z3="1.208187528104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483208957573e0" y3="1.702242364617e1" z3="1.895033321543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276889135851e0" y3="1.776276826459e1" z3="5.341115257260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265460940570e0" y3="1.914394212837e1" z3="1.115016038517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505735742973e0" y3="1.984901243979e1" z3="1.746008750468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913634480022e0" y3="1.700611502071e1" z3="1.552155193137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712550482589e0" y3="1.773000498584e1" z3="2.305198767960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721828781082e0" y3="1.914566219853e1" z3="1.829904481090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948905700283e0" y3="1.985534753838e1" z3="1.222474757107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418358288243e0" y3="1.696891039373e1" z3="-1.855513916913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.129934742038e0" y3="1.772272057029e1" z3="-2.158655579835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169528631803e0" y3="1.915997916848e1" z3="-9.979708549373e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389898501893e0" y3="1.983809304653e1" z3="1.541736321280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850922818706e0" y3="1.701701904698e1" z3="5.069116066869e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648467930531e0" y3="1.772792968338e1" z3="-3.333862120052e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636363295086e0" y3="1.912299833569e1" z3="1.104085778647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861318459616e0" y3="1.983131429092e1" z3="9.385189548583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228500705761e1" y3="1.697392218696e1" z3="-2.206161814177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105716026296e1" y3="1.771176470937e1" z3="4.598756118149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107711368833e1" y3="1.911415573480e1" z3="7.784855249753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230795372613e1" y3="1.984020150955e1" z3="9.258280815859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479449584117e1" y3="1.704509893109e1" z3="1.367190124445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357468101012e1" y3="1.774270709565e1" z3="-2.273194699424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354182829835e1" y3="1.917773578385e1" z3="-1.001560231397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475067028335e1" y3="1.987270656544e1" z3="1.630386031783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723359623370e1" y3="1.704535830244e1" z3="2.786685224126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600742313301e1" y3="1.774696847025e1" z3="1.827417777159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600345782960e1" y3="1.916257047151e1" z3="4.060362253887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721570521802e1" y3="1.983528551870e1" z3="1.804107589528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968467066439e1" y3="1.704844702114e1" z3="1.807115319407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845847399055e1" y3="1.775166566131e1" z3="2.274650693795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844680146045e1" y3="1.915172787360e1" z3="1.410762810997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966930408440e1" y3="1.987274968690e1" z3="1.425032400845e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.249816380071e-2" y3="1.638759365132e1" z3="-1.496156922455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.739830844340e0" y3="1.724777965967e1" z3="-1.446021014252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294562225832e1" y3="1.728967677168e1" z3="-1.470624930139e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396633136064e0" y3="1.410809366710e1" z3="-1.439916628326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044184464093e1" y3="1.506924889928e1" z3="-1.353810862257e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.665003200813e1" y3="1.327250281864e1" z3="-1.335553093848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302640566910e0" y3="9.921681822352e0" z3="-1.380623655607e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.844639460557e0" y3="8.874169943885e0" z3="-1.478048021689e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356123853250e1" y3="9.894335741810e0" z3="-1.383908655302e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131163470174e0" y3="8.859326212301e0" z3="-1.408222756452e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043755662861e1" y3="8.851858124246e0" z3="-1.422912610575e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782587649115e1" y3="6.778053403393e0" z3="-1.366786134512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.866890546559e0" y3="2.511986303475e0" z3="-1.385154715442e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504730873616e0" y3="2.520875995767e0" z3="-1.359218195840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411741152113e1" y3="2.516665418780e0" z3="-1.330411650754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291332078265e0" y3="1.461182907492e0" z3="-1.369990912748e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.714931651788e0" y3="1.083592120598e0" z3="-1.569018925264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661264219580e1" y3="4.365909878423e-1" z3="-1.453120191978e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.0191,.0855;-1.1909,.6873,.0782;-1.1702,2.1192,-.1746;.0325,2.8793,.1049;2.52,-.0149,.1279;1.266,.6784,-.1508;1.2777,2.172,-.0629;2.5173,2.8574,.2473;4.956,-.0004,.1422;3.7157,.7051,.1478;3.6954,2.1278,.1763;4.918,2.8655,-.0568;7.3851,-.0266,.0425;6.1894,.6674,.0702;6.2108,2.1121,-.1697;7.4287,2.8457,.1133;9.879,-.0225,.1449;8.6395,.7063,-.2351;8.6303,2.1429,.1696;9.8554,2.8403,.3523;12.3025,-.0182,.217;11.0654,.6854,.26;11.0715,2.1335,.3183;12.2629,2.8559,.2297;14.7225,.0115,.0352;13.5172,.6835,.1503;13.4891,2.1271,-.0728;14.7655,2.89,-.039;17.241,.0059,-.2196;15.9536,.7577,-.2058;16.0001,2.1696,.141;17.1968,2.839,.2277;19.692,.0178,.1195;18.465,.7397,.0864;18.4258,2.1101,.1593;19.6385,2.855,-.0915;.0169,4.2544,.2055;-1.2327,4.9661,.206;-1.228,6.3943,.2487;-.0023,7.096,.2339;2.4947,4.2762,.3207;1.257,4.9844,.2748;1.2404,6.3805,.2715;2.474,7.1086,.2873;4.941,4.2835,.2413;3.7222,4.9785,.352;3.7265,6.3972,.2958;4.9278,7.0699,.1259;7.3968,4.2445,.2194;6.1599,4.9598,.2335;6.1641,6.3794,.1872;7.3843,7.0542,.1061;9.8433,4.2553,.3615;8.6185,4.9506,.3031;8.604,6.3601,.2109;9.8382,7.0589,.154;12.2808,4.2655,.2849;11.0623,4.9664,.3466;11.0488,6.388,.2692;12.2911,7.1138,.2765;14.7516,4.315,.2233;13.5241,4.9926,.2762;13.5278,6.3982,.3403;14.7616,7.1016,.3273;17.2215,4.2759,.1894;15.9834,4.9979,.2066;15.969,6.3969,.199;17.1757,7.1419,-.1113;19.6683,4.2846,.1671;18.4283,4.956,.1379;18.4648,6.3837,-.1238;19.6835,7.1173,.1695;-.0263,8.4942,.1355;-1.2285,9.22,.1739;-1.2326,10.6526,.1782;-.018,11.3801,.0848;2.4476,8.4802,.1746;1.2232,9.1872,-.0871;1.2422,10.6669,-.1437;2.4912,11.3693,.1955;4.897,8.4851,-.2291;3.6498,9.2448,-.0827;3.6859,10.6733,.201;4.9157,11.3568,.2476;7.4025,8.4857,-.163;6.1462,9.2457,-.276;6.1444,10.6648,.0866;7.3514,11.3333,.1953;9.8198,8.4878,-.1302;8.6072,9.2341,.1077;8.5991,10.6104,.1755;9.8442,11.3222,.2248;12.3124,8.4801,.1134;11.1093,9.23,-.193;11.0746,10.6574,.097;12.2853,11.3537,.1276;14.7937,8.5143,.2169;13.5589,9.1739,-.1004;13.5467,10.6928,-.1781;14.7877,11.4025,.0605;17.2136,8.5675,.1842;15.9845,9.2533,.2031;15.9976,10.6871,.1125;17.2273,11.3707,.0941;19.6607,8.5212,.203;18.4227,9.2487,.2325;18.4269,10.6733,.2377;19.6694,11.368,.2462;-.0011,12.7521,.0981;-1.2028,13.5009,.2098;-1.2198,14.8987,.1018;-.0098,15.6056,-.2748;2.4931,12.7616,.2282;1.2655,13.4434,-.1451;1.2864,14.9138,-.255;2.4901,15.6259,.1466;4.9156,12.7712,.3475;3.6937,13.4846,.3234;3.6898,14.912,.2922;4.92,15.6151,.2749;7.3636,12.7547,.3254;6.1463,13.4725,.3451;6.1519,14.8844,.2969;7.3819,15.5591,.1997;9.8431,12.7358,.3066;8.5941,13.4511,.3241;8.5838,14.851,.2284;9.8126,15.5625,-.1271;12.2964,12.7525,.2903;11.0695,13.4221,.3113;11.0915,14.8253,-.0267;12.3308,15.5587,.1087;14.7359,12.8019,.1116;13.5296,13.4781,.2224;13.5279,14.9082,.2213;14.7695,15.6515,.277;17.2575,12.8083,-.127;15.9672,13.5591,-.0498;15.9974,14.9688,.307;17.2245,15.6345,.3061;19.6796,12.7894,.2755;18.4788,13.5204,.225;18.4647,14.9144,.2706;19.6971,15.6173,.2015;.0104,17.0803,-.214;-1.2307,17.7692,.1059;-1.2179,19.1705,.1515;.0249,19.8613,.1208;2.4832,17.0224,.1895;1.2769,17.7628,.0534;1.2655,19.1439,.1115;2.5057,19.849,.1746;4.9136,17.0061,.1552;3.7126,17.73,.2305;3.7218,19.1457,.183;4.9489,19.8553,.1222;7.4184,16.9689,-.1856;6.1299,17.7227,-.2159;6.1695,19.16,-.001;7.3899,19.8381,.0154;9.8509,17.017,.0051;8.6485,17.7279,-.0033;8.6364,19.123,.011;9.8613,19.8313,.0939;12.285,16.9739,-.2206;11.0572,17.7118,.0046;11.0771,19.1142,.0778;12.308,19.8402,.0926;14.7945,17.0451,.1367;13.5747,17.7427,-.2273;13.5418,19.1777,-.01;14.7507,19.8727,.0163;17.2336,17.0454,.2787;16.0074,17.747,.1827;16.0035,19.1626,.0406;17.2157,19.8353,.018;19.6847,17.0484,.1807;18.4585,17.7517,.2275;18.4468,19.1517,.1411;19.6693,19.8727,.1425;-.0825,16.3876,-1.4962;6.7398,17.2478,-1.446;12.9456,17.2897,-1.4706;1.3966,14.1081,-1.4399;10.4418,15.0692,-1.3538;16.65,13.2725,-1.3356;1.3026,9.9217,-1.3806;6.8446,8.8742,-1.478;13.5612,9.8943,-1.3839;4.1312,8.8593,-1.4082;10.4376,8.8519,-1.4229;17.8259,6.7781,-1.3668;-1.8669,2.512,-1.3852;5.5047,2.5209,-1.3592;14.1174,2.5167,-1.3304;1.2913,1.4612,-1.37;8.7149,1.0836,-1.569;16.6126,.4366,-1.4531;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.6015957</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.1873070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7554206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36512.5996142</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35759.1286783</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8907579</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.3360846</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.3316542</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9447544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.4343177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.9158876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1412651</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.7523144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.5329915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1292262</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.9960711</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9481563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0858677</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.7976273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1965164</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1823733</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8365179</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6008437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1526718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6188793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6041271</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1768694</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4754126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4801345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1644813</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4329121</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4384755</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1607293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3744651</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3791166</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1576315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3595963</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3632618</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1602089</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3562565</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3581070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1600829</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3596887</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3600918</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1602111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3600859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3599963</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1601989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3547193</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3554057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1603740</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3479534</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3498268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1604762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3437230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3463988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1604891</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3432462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3459992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1604271</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3418146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3448489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1604604</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.340583</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-8.625250619401e-2 -2.732078533841e-1 -7.833113585334e-3 5.860362730549e-3 -1.152730385416e-1 -7.963286899698e-2 -1.494725957765e-1 1.963361558749e-1 -1.138350070119e-1 2.742391245264e-2 2.005774533348e-1 -5.250301501407e-2 -1.514220445469e-1 -1.212547829253e-3 -8.779262930371e-2 3.526685546562e-1 2.579604081616e-1 5.341531456513e-2 4.812004265754e-2 -1.811766242335e-2 -1.791108450331e-1 -1.027799826939e-1 3.846544312029e-2 -8.373818016093e-2 -8.298957892831e-2 -1.028143500875e-1 3.497499078858e-3 3.413532763147e-2 7.190449657015e-2 -7.727491000169e-2 -1.342858513266e-1 7.338129722551e-2 -2.151508374437e-2 1.165419062176e-2 -1.562133293962e-1 -5.017559900370e-2 -1.530895699148e-1 -8.542830451906e-2 9.100682525618e-2 -3.823865726274e-2 1.335830246517e-1 -1.288479593297e-1 -1.103875617365e-1 -7.735369202707e-2 -1.110997233772e-1 -7.725916156092e-2 2.616576746289e-1 6.516772586814e-2 -3.205935521052e-2 1.018471816138e-1 
-5.246007740823e-2 2.453900753262e-1 1.366960737697e-1 2.103267638192e-1 1.757655751203e-1 -2.702150044927e-1 -8.829953328010e-2 -2.115228326180e-1 -1.030490480068e-2 -1.345794903163e-1 -2.338176191188e-1 -1.533159493895e-1 1.210768720079e-1 6.042828889883e-2 8.378569869476e-2 -8.514624062172e-2 -1.273418993181e-1 -1.982320897327e-1 -7.305935009370e-3 9.109157911721e-2 1.406553254927e-1 8.895189375933e-2 -2.322208716048e-2 -6.969124890087e-2 -2.289303292830e-2 4.774497944437e-2 -4.075844716628e-2 -1.785504561296e-2 9.565883713321e-2 2.194806511506e-1 -2.108300567444e-2 -2.100815650988e-1 -5.136699907150e-2 -1.452351285884e-1 3.305045530031e-1 -2.341876444990e-1 1.437918188375e-1 -1.850176585271e-1 1.193605403008e-1 4.626192322541e-2 3.720548005351e-2 -1.395215299443e-1 -1.203685719593e-1 5.236156960817e-2 -3.784050485696e-2 -1.083922876309e-1 -8.189146961220e-2 1.139374859678e-2 -4.355648701482e-2 -4.532517548789e-2 -1.328052563623e-1 -1.028029659002e-1 -2.195100027381e-1 1.225659372636e-1 -3.450579088800e-2 
2.524684034065e-1 1.101852328700e-1 -1.039586604066e-1 -1.028044702808e-1 -1.624468971786e-1 4.689328405865e-2 9.399439916259e-2 8.543134269029e-2 3.898133344302e-2 -2.221456273648e-2 3.605413049754e-2 5.626708029894e-2 1.339320838699e-1 1.977963684342e-2 1.846099062654e-1 -2.398501197310e-2 -1.628706415394e-1 4.415094960765e-2 5.247796933135e-2 -1.440099376134e-1 1.279642737316e-1 -2.765821305275e-2 5.683063642866e-2 1.190809246591e-1 -5.932913122983e-2 1.092775964602e-2 -8.071410157555e-2 -1.064198929067e-1 3.566713443974e-2 -1.316695995304e-2 3.860486682800e-2 1.191503753447e-2 4.029692130255e-2 -3.947126579565e-2 1.266766670094e-3 5.002349224324e-2 3.129560101840e-2 9.436008330515e-2 -5.718430431035e-2 -2.318771663765e-2 -2.461570373674e-1 7.333272235274e-3 1.327771177445e-1 -7.728993699657e-2 4.123250690444e-2 -8.724646676201e-2 3.743703120962e-2 1.758850417390e-2 1.017755891549e-1 4.914395528176e-2 -6.691050329544e-2 5.031826258212e-2 -3.182017151679e-1 4.274443710967e-2 -2.310252193591e-1 
1.297032165466e-1 6.354757581436e-2 1.364172901669e-1 1.774869704389e-1 9.211044297340e-2 6.860794770686e-3 -3.342600557555e-2 1.019951783110e-2 9.248949613143e-2 -2.782964625402e-1 2.229918632824e-2 1.331353450491e-1 2.125657664262e-1 9.074434437274e-2 -7.016764156350e-2 -5.633805830733e-3 1.026326928849e-1 5.770311315879e-2 -1.777071011080e-2 5.590900623837e-2 -9.330566923017e-2 2.588953311729e-2 -2.724091970027e-2 2.248859645378e-1 -9.086711979359e-2 8.993095785477e-2 -5.757842212493e-3 7.169113187990e-2 7.530833987535e-2 7.866343475851e-2 -6.099944541030e-2 1.844579092926e-2 -1.607005912951e-1 -2.241486786899e-2 -1.086118564966e-2 -1.346886357026e-1 -1.191895335398e-1 2.470951173286e-2 -7.943916899413e-2 1.091802508399e-1 1.077894755501e-1 -7.320442112811e-2 4.375584772817e-2 7.720983336319e-2 -7.372903804129e-2 -1.210456776000e-1 -5.554462256841e-2 1.742023150057e-1 -8.928828919130e-2 1.450873480795e-1 8.370103503028e-2 1.521048238056e-1 2.642679549867e-2 5.079278921697e-2 -7.021257968800e-2 
-7.592380419858e-2 -2.378799948381e-1 -1.649305528220e-2 7.881146318508e-2 2.385042266493e-1 9.267052801133e-2 4.281516225628e-2 -2.326176016486e-2 2.571913815937e-1 8.724989004484e-3 -5.794758880050e-2 -4.521291303518e-1 8.310656080817e-2 6.974016794486e-2 -7.958184570133e-2 3.523507733786e-1 -2.217458397126e-1 5.253871712964e-3 -1.162285187767e-1 6.707623971171e-2 2.383708695135e-1 8.999711717649e-2 -1.624446918778e-1 9.693157363523e-2 -1.427597625166e-2 -1.107620341199e-1 -7.968168399973e-2 -8.483409661991e-2 -1.039315589424e-1 -1.072814499242e-1 -8.614759745881e-2 2.264655885134e-1 -8.477213923396e-2 -1.204827404697e-1 -3.525018028708e-2 3.150163007007e-2 9.961675728914e-2 5.025879159584e-2 -1.868498715338e-3 3.058193294684e-2 9.045693378735e-2 2.247037459293e-1 1.496125401037e-1 -1.888608036356e-1 -1.972080928233e-1 2.422783091224e-3 2.764763832966e-1 2.213018819621e-1 2.118402046982e-1 2.701631013670e-1 -6.327522976241e-2 -1.898364100247e-1 -5.812256544907e-2 2.767515754445e-1 -7.304682993767e-2 
3.586591840836e-2 -2.289493805280e-1 -3.747706669414e-2 3.685590446695e-2 4.104590096411e-1 1.217191347416e-1 8.418649020482e-2 6.206381132462e-2 -1.662585846751e-1 -2.257864615713e-1 -1.123141270174e-1 -1.549012074190e-1 3.944560647631e-1 1.911706066898e-1 -6.624921950859e-2 -1.775035426548e-1 2.851321542612e-1 1.817851121789e-1 -3.251152895089e-2 1.709477011331e-1 -7.703561954922e-2 4.562121257281e-2 -1.126471828503e-1 -2.012175104113e-1 -1.717565924920e-1 -7.461814788584e-2 -6.434531807712e-2 1.387056895609e-2 -1.875365817248e-1 -7.960445287438e-2 -5.537300426064e-2 -1.082823051019e-1 -3.766769673190e-2 1.394404608388e-2 4.965452600023e-2 -8.566907621166e-2 -3.250336278114e-1 -8.947363800909e-2 -2.048702520841e-1 1.686301980951e-1 -3.640622986750e-1 2.687155812724e-1 -2.460496667404e-1 -4.945064143386e-2 -1.721723421358e-2 1.916510269924e-1 -2.449679017386e-1 -9.472904311758e-2 -1.011144986621e-1 -4.278462981486e-2 6.510042736569e-4 2.944305816179e-1 -3.651297366439e-2 -3.531840456266e-2 
-1.221172769281e-1 5.750322977061e-1 -1.182001908800e-1 -2.051727327023e-2 -4.980158814438e-1 7.595417209003e-2 2.521204759099e-2 5.657899424795e-2 -3.491755744620e-2 1.017522365560e-1 2.569109433412e-1 -1.905560470885e-1 2.164170077198e-1 1.840295158499e-1 9.315195054760e-2 -6.926779425644e-2 -3.298279090427e-2 1.370254011050e-1 -1.030354062870e-1 -2.503633410582e-1 2.995125299764e-1 2.122845043677e-1 -2.052655656916e-1 -8.671606020720e-2 -9.509706391488e-2 -4.425977621495e-2 1.033331701677e-1 -1.005376382178e-1 -4.070406675707e-1 -1.067943777980e-2 -1.482823142563e-1 2.048180253587e-1 -7.950618688627e-2 9.366394125756e-2 -2.154008253428e-1 -3.385463568251e-2 2.511905387447e-1 -8.093966966198e-2 8.564182279705e-2 8.280535121532e-2 4.925855880450e-2 1.257813506060e-1 1.333566562441e-1 2.474945980599e-1 3.731495217911e-2 2.819213155768e-2 -1.185257738495e-1 -9.532580045590e-2 1.076846382757e-1 -1.953011057871e-1 2.555102048475e-2 6.386717557160e-2 2.561534095530e-2 -2.591474290006e-2 -1.505049307653e-1 
5.853135212748e-2 -4.706379803719e-2 1.843745851305e-1 -1.015183004563e-1 -2.318567269781e-1 1.001407815567e-1 -2.656629932872e-1 4.322613831726e-2 -3.797353860956e-1 -2.472651281582e-1 -5.424287477500e-2 -5.530893684329e-2 2.061282352071e-1 -2.254289886843e-1 -2.074781361661e-1 3.930035012485e-1 -7.157142883257e-2 1.374933663429e-1 -5.379395470795e-2 3.009315793702e-1 1.420098265547e-2 5.940026923682e-2 2.026965296345e-1 1.623565561617e-1 1.197491239156e-2 7.100594424514e-2 1.035237941452e-1 6.073986479658e-2 -1.619971906766e-1 1.417578465324e-1 -1.207484582981e-1 5.027702946181e-1 1.914778817398e-1 -1.114284554640e-1 -2.341840079055e-1 -1.227691428579e-1 -3.458391930495e-1 -3.306043626649e-1 2.440879244469e-2 9.592994260743e-2 -3.194507415927e-3 4.938227546222e-2 2.691605234729e-1 3.859187626551e-2 1.083083806825e-1 -2.425207664983e-1 -3.401661142586e-2 1.470680010305e-1 9.891903356339e-3 -2.054990338092e-2 -3.111224949591e-1 -1.251653633332e-1 5.306783669612e-2 7.084804047310e-2 1.995660110919e-1 
2.055235577610e-1 -1.113113003713e-1 -2.777007945968e-1 4.866844077403e-2 1.225491346892e-1 1.910345360858e-2 1.011060433536e-1 -2.090559421045e-1 -4.033667268047e-2 7.552412728651e-2 -2.532776159894e-1 4.882739433695e-1 -1.044480215119e-1 -1.381508942206e-1 -1.872446029753e-1 -3.547251623292e-2 1.212854003354e-1 -6.520916368996e-2 1.427590322301e-1 2.924658576472e-2 9.856066975861e-2 1.640928069530e-1 -7.497068316251e-2 2.492910131385e-1 1.849086909503e-2 1.786676737431e-1 -3.223238231282e-1 -3.458480319153e-2 -1.253385809059e-1 3.819955278357e-2 1.549331888499e-2 3.316329612627e-1 2.120819641662e-2 1.084842314325e-1 -2.274053787133e-1 4.006329074542e-2 -1.340958537032e-1 -5.559826230599e-2 -1.636324048627e-1 2.508537106908e-1 -2.350497388884e-1 1.089381183415e-1 6.810024707710e-2 -1.660967689604e-1 -5.037503759024e-2 8.396374660440e-2 -2.990335820793e-2 4.059462651182e-1 2.445357376820e-1 -1.405618161549e-2 -6.440402384840e-2 -1.385871760455e-2 1.250430145410e-2 7.893637999348e-2 2.505304595593e-2 
-6.052833129695e-3 2.868083765147e-3 9.147892217579e-2 3.977383801610e-1 5.094344316069e-2 -1.608032811593e-2 -2.597161130389e-1 -8.663743314066e-2 -2.657310473320e-2 1.431575512830e-1 1.394724177769e-1 -1.777440807945e-2 1.584916607859e-1 6.986076699255e-2 1.099270056891e-1 -7.677929840859e-2 -4.617636473312e-1 1.361119887496e-1 -2.410005272086e-1 -1.872188750079e-1 -1.069341594597e-1 -2.205565991476e-1 1.622885393638e-2 2.462958190669e-2 1.814595411697e-1 7.096434774903e-2 5.912742166102e-2 -1.570661452632e-1 6.793948561423e-2 5.767257995918e-2 6.449984782356e-3 3.051337601834e-2 6.558148170722e-2 4.650373277053e-2 1.757348916620e-2 -7.956172669869e-3 -8.015615821529e-2 1.924787547275e-1 -1.094669608772e-2 4.290641734454e-1 1.346227046591e-1 3.829064332413e-2 -9.133584984917e-2 -2.067764249687e-1 1.016022084305e-1 -4.384323133356e-2 3.321793889051e-1 7.603285540373e-2 1.495559217504e-1 9.615131267361e-2 9.135558541201e-2 -6.674603643062e-2 3.459217153495e-2 -1.999513464849e-1 -2.854871748548e-2 
2.912079409903e-3 -9.480306510625e-2 2.717435424563e-1 1.802012279110e-1 -1.920504012678e-1 1.303355502778e-1 -2.775532381468e-1 -4.472076820293e-1 4.482864008855e-2 9.483314145759e-2 2.573049249199e-1 -4.622246537140e-1 1.648248761174e-1 -1.721563170439e-1 -9.414132041332e-2 -7.966872047127e-2 -1.376436534934e-1 2.083163532428e-1 7.894839581780e-2 -3.012419134130e-1 -1.158489343532e-1 -1.049288154679e-2 4.084219985690e-2 9.099475036592e-2 -1.399172092798e-1 -4.092461207752e-1 5.275657616628e-2 -1.997196017158e-1 2.699479243937e-2 -1.550029625233e-1 -2.861859839967e-2 1.565917892994e-2 2.260211257784e-2 1.100378629682e-1 3.209181209530e-2 3.760726090002e-2 1.091005557801e-1 -3.688134629826e-2 3.318924832618e-2 1.370210912515e-1 8.805552042208e-2 3.351632795322e-2 1.422178543261e-1 4.776886136394e-2 -7.952828069570e-2 4.649950541232e-1 -1.462110681028e-1 1.567561038372e-2 -1.097131943026e-1 -2.772293557282e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.628897823663e-3 -3.401763858729e-2 -1.599004844908e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.750322977061e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.537399867400e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.750322977061e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019041679549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879630585084e-1 5.123662311385e-1 4.599495237471e-1 7.595158649366e-1 4.499895234861e-1 5.100253854754e-1 1.803281168197e-1 4.942127840356e-1 4.963939876356e-2 3.431356362016e-2 4.178185502757e-3 3.034617261739e-2 4.621387089778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018812657746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917349921069e-1 5.102826942716e-1 4.634882825960e-1 7.596254722399e-1 4.526523165183e-1 4.812636268765e-1 1.834681509965e-1 5.136478524019e-1 4.608486352926e-2 2.681165217871e-2 4.844174686056e-3 3.567281749692e-2 4.923576184701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984847238143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849769236545e-1 5.892440994323e-1 3.849286453282e-1 5.855821441874e-1 3.828079007369e-1 5.501405493153e-1 2.989905153035e-1 5.188964745103e-1 5.142764536863e-2 6.252596730738e-2 5.994077713936e-2 5.999521052746e-2 5.539038533176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036299089477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.086942187468e-1 5.025462785981e-1 4.592389068793e-1 7.747863952694e-1 4.840864658929e-1 5.072720266275e-1 1.765650130979e-1 4.628304960667e-1 4.952751537511e-2 3.162071564777e-2 7.985095740327e-3 2.551771096347e-2 4.562825057146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010213491535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936211729998e-1 5.114399176986e-1 4.547264473739e-1 7.569327493640e-1 4.570735697542e-1 5.086049190673e-1 1.790356216552e-1 4.874452434497e-1 4.819970530151e-2 3.319572352493e-2 4.756957422936e-3 2.839057070924e-2 4.679089321364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990924538485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901759894907e-1 5.878004982726e-1 3.882333956580e-1 5.899657606116e-1 3.907132507459e-1 5.051001678894e-1 2.920757337853e-1 5.598859292656e-1 5.686156910046e-2 5.829433740178e-2 5.960461445409e-2 6.240102559951e-2 4.981226621036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971875190663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934597826684e-1 5.877030514102e-1 3.962534029062e-1 5.764708389432e-1 3.855600456243e-1 5.111372727867e-1 2.820825404763e-1 5.624842689650e-1 5.261678662001e-2 4.956332664733e-2 6.355209573848e-2 6.225737765026e-2 4.873440022653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020269900525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891759530578e-1 5.110927675878e-1 4.582586843158e-1 7.746446012199e-1 4.625951996859e-1 4.976943868016e-1 1.812244628402e-1 4.833665292323e-1 4.768874443901e-2 3.204182671845e-2 5.325860628520e-3 2.961588090922e-2 4.754500308877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990378690126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757544893087e-1 5.196425086477e-1 4.524836833458e-1 7.553655360856e-1 4.287635154487e-1 5.020820742840e-1 1.773496559283e-1 5.146335285519e-1 4.796943119021e-2 3.251012262606e-2 2.348379783524e-3 3.466372248385e-2 4.681204244192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996401287164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738728851057e-1 5.212010181004e-1 4.406183160059e-1 7.482937410207e-1 4.497422774997e-1 5.053673821464e-1 1.828438335060e-1 5.070396812705e-1 4.654593081809e-2 3.374454109254e-2 3.030086182235e-3 3.524937613147e-2 4.885221828470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000559297523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900988699655e-1 5.159504401777e-1 4.346204543182e-1 7.325100074005e-1 4.741225712125e-1 5.158356481718e-1 1.839997085063e-1 4.870617021953e-1 4.667712336693e-2 3.527371107700e-2 6.148397767003e-3 2.909403252081e-2 4.916663084367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977494477100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926400522509e-1 5.859140333639e-1 3.894146469664e-1 5.786007209476e-1 3.904609580699e-1 5.508832462586e-1 2.885278497281e-1 5.247034499227e-1 4.942078226557e-2 5.925468570372e-2 6.436418400568e-2 5.115467920555e-2 5.215518841127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011632564616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032063169535e-1 5.162458534276e-1 4.542483262161e-1 7.375557281762e-1 4.705718970953e-1 5.070746959298e-1 1.683314401600e-1 4.938138939352e-1 4.659941902596e-2 3.275374304442e-2 5.723213281104e-3 2.742857364531e-2 4.807946372516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020118893166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927056992886e-1 5.093464580033e-1 4.624869504811e-1 7.579012930125e-1 4.534477215586e-1 4.786750750398e-1 1.871293536412e-1 5.159321603090e-1 4.496516333990e-2 2.566469965776e-2 4.708832960701e-3 3.600228835196e-2 5.115319752204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981812542607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875127455413e-1 5.901765752019e-1 3.829982716187e-1 5.872658187790e-1 3.794773529502e-1 5.508373888921e-1 2.972664195252e-1 5.181044975601e-1 5.187522135865e-2 6.223428885118e-2 5.778510410562e-2 6.047088167837e-2 5.580797654448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027480495558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023592583245e-1 5.024467089456e-1 4.375910546175e-1 7.526140135509e-1 4.690212203439e-1 5.126248327837e-1 1.974627798878e-1 4.872898407719e-1 4.850342993893e-2 3.463196522935e-2 6.886456996437e-3 2.690449521859e-2 4.914443894857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006309350270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042683653707e-1 5.163026865334e-1 4.557934789404e-1 7.332574231018e-1 4.858770298609e-1 5.017068306148e-1 1.694940796282e-1 4.805320312743e-1 4.503028581144e-2 3.251284645508e-2 7.837379265763e-3 2.608196326050e-2 4.761495015230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002540581029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.466605463110e-1 6.119107596385e-1 3.803747711062e-1 5.632043609091e-1 3.644276895362e-1 5.131392518112e-1 3.380223151359e-1 5.426762743991e-1 5.203932720187e-2 7.882165680971e-2 8.191200045570e-2 8.459107826824e-2 4.476054944617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962119638841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836450084885e-1 5.466064747062e-1 4.904525300434e-1 6.375505114820e-1 4.380305209971e-1 4.795681644815e-1 1.887942703033e-1 5.230571817971e-1 4.746644188644e-2 2.414135529274e-2 1.914486713109e-2 3.893427387659e-2 4.472803835520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002873607421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797732859415e-1 5.158262304350e-1 4.452639261851e-1 7.597173598038e-1 4.454693676885e-1 5.061748957504e-1 1.852735808496e-1 5.012638960978e-1 4.863815443334e-2 3.273492198299e-2 3.945801408598e-3 3.100788986555e-2 4.778429697875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992423489773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771758279813e-1 5.197728359316e-1 4.471652929733e-1 7.520545247889e-1 4.393585086762e-1 5.067907012127e-1 1.752184334803e-1 5.094962042429e-1 4.788895543603e-2 3.195898846121e-2 2.014360784777e-3 3.639100142964e-2 4.713785437461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003202814374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820525627144e-1 5.148210409467e-1 4.438916555474e-1 7.629940655830e-1 4.521972444280e-1 4.949803315539e-1 1.821962673810e-1 5.056176470269e-1 4.510745497037e-2 3.153608368370e-2 2.763802517512e-3 3.467692757761e-2 5.036773044365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987330372928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773442236173e-1 5.218071563438e-1 4.416737598131e-1 7.347374507054e-1 4.480528548824e-1 5.064946109162e-1 1.799823001519e-1 5.103968393764e-1 4.578879720173e-2 3.475781469926e-2 2.427435886699e-3 3.517717100739e-2 4.868995832645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013177176899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946494283795e-1 5.087737855087e-1 4.393372526330e-1 7.617413530631e-1 4.687589779419e-1 5.115289585743e-1 1.817332173079e-1 4.861423723524e-1 4.711358494031e-2 3.244808427006e-2 5.563868166465e-3 2.736540485356e-2 4.802088890828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015024879925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974796802256e-1 5.078208341061e-1 4.466994528330e-1 7.518346193467e-1 4.645397297463e-1 5.060143844361e-1 1.851846159127e-1 4.919848864076e-1 4.773423374318e-2 3.474127267887e-2 5.411582025184e-3 2.792838750080e-2 4.765120096235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025269600650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917652374746e-1 5.094506688052e-1 4.664522512692e-1 7.728740311662e-1 4.527424556813e-1 4.766294235642e-1 1.799428431095e-1 5.133544005811e-1 4.615896383219e-2 2.603271164620e-2 4.514676783224e-3 3.574427928379e-2 4.960765745267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984651128381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905177406203e-1 5.886436278742e-1 3.869037314469e-1 5.812014324783e-1 4.001639463860e-1 5.479963283336e-1 2.897905405997e-1 5.153066477452e-1 5.013682627630e-2 6.136357083356e-2 6.187247770745e-2 5.722850186937e-2 5.352575621049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974018813995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884666846417e-1 5.913984722339e-1 3.850646215915e-1 5.809583976003e-1 3.902730281619e-1 5.520070973340e-1 2.797349315311e-1 5.279523287758e-1 5.041401677915e-2 5.854038927908e-2 6.000086249131e-2 5.673151435301e-2 5.247646922210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982241422176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922746356721e-1 5.834647912863e-1 3.798262213405e-1 5.924617914471e-1 3.956537183879e-1 5.482799412370e-1 2.908778773605e-1 5.187391524301e-1 4.977494268386e-2 6.138128299169e-2 6.146893444189e-2 5.378672427936e-2 5.425140861814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987249832974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913380814938e-1 5.855876033391e-1 3.924731633516e-1 5.751747848579e-1 3.852293399787e-1 5.434514409490e-1 3.025971195761e-1 5.236587881424e-1 5.171350414582e-2 6.103442220193e-2 6.445515471364e-2 5.792393474343e-2 5.261249548017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035952381126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063994378530e-1 5.063412795309e-1 4.807678450167e-1 7.685368330252e-1 4.730344833707e-1 4.674754514561e-1 1.750032544775e-1 4.973222387926e-1 4.654651838221e-2 2.610373315353e-2 8.674173373803e-3 3.074561330432e-2 4.900151938944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997375585368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733289226653e-1 5.196662971199e-1 4.450474239892e-1 7.517828395129e-1 4.483590362148e-1 4.986413663044e-1 1.852558954240e-1 5.063653290804e-1 4.679367457445e-2 3.435390189725e-2 2.110633039291e-3 3.740948926437e-2 4.826077628135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995826211680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758446357787e-1 5.192664194507e-1 4.470612215134e-1 7.523227676067e-1 4.324461526518e-1 5.060888811126e-1 1.799073213403e-1 5.151953425362e-1 4.786532573919e-2 3.453737244634e-2 2.224625760451e-3 3.559521140605e-2 4.747093433777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012831796435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899470919047e-1 5.124849183782e-1 4.473518775947e-1 7.458546688066e-1 4.723169126946e-1 5.124279481412e-1 1.901640949284e-1 4.778747183103e-1 4.955263774674e-2 3.490387627789e-2 6.282129056999e-3 2.810053890232e-2 4.557038369222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013174322054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874989488554e-1 5.131689894857e-1 4.461837132814e-1 7.566956202760e-1 4.665492939333e-1 5.147956764352e-1 1.865095578162e-1 4.783730586605e-1 5.015967495411e-2 3.419519184181e-2 5.762371244305e-3 2.792135076175e-2 4.536087450779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973051695186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914878631668e-1 5.878457237508e-1 3.786353332756e-1 5.788679484515e-1 3.895674525299e-1 5.534916529885e-1 2.876412580988e-1 5.275422016975e-1 4.999526235117e-2 5.979292509245e-2 6.458849025620e-2 5.161564698943e-2 5.197993653698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997573734239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800585534809e-1 5.165693559719e-1 4.533303417120e-1 7.560330374374e-1 4.426053440474e-1 5.051264402289e-1 1.807987700714e-1 4.976011537088e-1 4.903155019092e-2 3.673474906397e-2 2.383409039464e-3 3.224871025781e-2 4.505231902839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999917122180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788575461855e-1 5.167399807144e-1 4.458041020404e-1 7.639254977747e-1 4.465473405096e-1 5.003861543224e-1 1.768880880978e-1 5.067796631479e-1 4.665989852099e-2 3.290396400354e-2 2.369854443453e-3 3.446311294163e-2 4.759191947742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996716446454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758408446063e-1 5.199905541448e-1 4.396743388139e-1 7.549639594194e-1 4.489122639491e-1 5.091148620610e-1 1.754146092217e-1 5.066896847558e-1 4.696433111306e-2 3.525447555186e-2 1.602935355224e-3 3.409694398662e-2 4.819664347494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997327069116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807923766486e-1 5.166210663114e-1 4.488845926874e-1 7.615157040609e-1 4.360997755230e-1 5.049694471372e-1 1.749949436942e-1 5.095250202178e-1 4.799055424499e-2 3.516359502807e-2 1.900734740654e-3 3.222522570455e-2 4.664403311686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994625303466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834874341327e-1 5.174930130636e-1 4.484100593342e-1 7.541693503994e-1 4.460817825859e-1 5.017104505552e-1 1.689650699455e-1 5.077959565690e-1 4.675076474622e-2 3.642675151630e-2 1.736517978078e-3 3.378664754989e-2 4.781150508974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996911903466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830497915928e-1 5.155120746546e-1 4.461569991971e-1 7.649354433372e-1 4.460808592987e-1 5.098394394740e-1 1.691260331994e-1 4.991998697232e-1 4.845233018862e-2 3.461276079176e-2 1.826447928177e-3 3.243766713463e-2 4.568218694626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992963758573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825435345054e-1 5.178618075430e-1 4.430305066703e-1 7.533125154927e-1 4.479063595124e-1 5.136617289944e-1 1.681312318560e-1 5.011121122638e-1 4.875391550736e-2 3.637887633994e-2 1.625167408549e-3 3.268356383194e-2 4.596243864709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996120134105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763451381099e-1 5.179239634074e-1 4.485716078169e-1 7.519638557988e-1 4.446309054557e-1 5.070101775255e-1 1.851914657364e-1 4.988894512976e-1 4.905725522526e-2 3.546269900666e-2 2.614443297120e-3 3.235312269103e-2 4.610604873678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009991242768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902674549986e-1 5.119443014466e-1 4.686863179728e-1 7.495676186244e-1 4.397934794001e-1 4.776349685351e-1 1.860598377578e-1 5.230916741373e-1 4.644764378708e-2 2.619687687874e-2 5.766591658742e-3 3.573080569742e-2 4.880367187315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999963602987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755437785238e-1 5.186193609509e-1 4.441467047553e-1 7.631214466638e-1 4.439532848042e-1 5.051583581951e-1 1.770722772591e-1 5.072098624526e-1 4.734857834214e-2 3.360213798515e-2 1.772540082268e-3 3.476102686244e-2 4.765424611053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993915131837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761437447715e-1 5.200231698357e-1 4.469467685783e-1 7.480205599184e-1 4.420500778061e-1 5.028528067359e-1 1.823616609098e-1 5.110231425540e-1 4.722774031506e-2 3.319688655536e-2 3.099679006217e-3 3.351665576197e-2 4.745223908857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016975679882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946915467171e-1 5.070380903551e-1 4.843482423235e-1 7.535182609100e-1 4.457176847543e-1 4.605487141909e-1 1.912825171949e-1 5.181516242844e-1 4.535544801231e-2 2.591611611187e-2 6.867633496495e-3 3.504200187802e-2 4.849779965341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989717148364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759282562581e-1 5.198678156867e-1 4.430761133453e-1 7.522414730071e-1 4.380357455428e-1 5.097810806675e-1 1.770949398980e-1 5.082975572271e-1 4.780537956737e-2 3.537225585922e-2 2.859970181821e-3 3.265901277779e-2 4.669754834561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992728771069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744598497418e-1 5.215472144385e-1 4.422655521740e-1 7.489516280792e-1 4.405439139235e-1 5.077895063526e-1 1.795559826387e-1 5.132764649588e-1 4.770428483534e-2 3.268061016122e-2 2.389188222856e-3 3.360367712081e-2 4.796089842136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996298626127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713538970182e-1 5.222951658106e-1 4.485140626862e-1 7.480711096185e-1 4.388508210527e-1 5.044560929489e-1 1.806696014536e-1 5.136131454013e-1 4.754403060105e-2 3.278011083573e-2 2.357788893249e-3 3.804140830069e-2 4.775139150613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025853258223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996205051296e-1 5.030834059590e-1 4.707874936723e-1 7.784988389552e-1 4.457432208093e-1 4.731132230136e-1 1.778685268045e-1 5.150586428343e-1 4.587344159530e-2 2.660425203377e-2 5.611195772483e-3 3.552533327101e-2 4.846517837270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993541157263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746871285172e-1 5.201239564095e-1 4.387357169603e-1 7.522268348798e-1 4.406469064726e-1 5.137954509364e-1 1.789389731421e-1 5.112223789836e-1 4.734135774452e-2 3.443329824140e-2 1.730941741955e-3 3.218193845738e-2 4.747627477617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995158635086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739310715708e-1 5.198709186381e-1 4.383623317927e-1 7.563563361129e-1 4.371823672955e-1 5.107801449639e-1 1.809560186481e-1 5.149462340532e-1 4.736604184416e-2 3.242040291588e-2 2.128171029397e-3 3.299611304769e-2 4.786248317396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999146661058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788353671498e-1 5.183301880232e-1 4.493040572984e-1 7.490836694952e-1 4.424553311555e-1 5.067214863677e-1 1.763284404333e-1 5.088084277140e-1 4.824736060217e-2 3.438423402091e-2 2.206428778798e-3 3.738531735637e-2 4.705635266240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021234878978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001602685053e-1 5.051866388844e-1 4.711454812161e-1 7.639882418084e-1 4.505280777990e-1 4.730822030508e-1 1.820209561155e-1 5.137959621484e-1 4.560386811141e-2 2.631334534099e-2 5.731651590951e-3 3.507486132758e-2 4.860332307939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994854730477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789757747616e-1 5.189166336656e-1 4.492733101195e-1 7.527920511112e-1 4.449217689918e-1 5.048641920233e-1 1.747744653484e-1 5.053197658162e-1 4.802666859366e-2 3.488292080262e-2 2.606819814105e-3 3.269760199814e-2 4.680275743083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993065741988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758366075808e-1 5.197112066686e-1 4.395092374746e-1 7.549089558549e-1 4.387220788999e-1 5.087642595144e-1 1.761173175478e-1 5.160810742568e-1 4.685182997511e-2 3.277130998881e-2 1.831522382752e-3 3.360956633836e-2 4.835077550492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992881238430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771200415013e-1 5.197426312505e-1 4.474288278181e-1 7.515267064803e-1 4.397151998329e-1 5.027188060958e-1 1.783117747589e-1 5.115756480954e-1 4.750376606713e-2 3.335694569719e-2 2.788044061606e-3 3.383693511093e-2 4.725591165994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993824167557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754455369007e-1 5.192464398035e-1 4.484369201696e-1 7.470654800893e-1 4.429324118150e-1 5.066229172305e-1 1.853604112464e-1 5.017839422615e-1 4.909310584060e-2 3.642326461837e-2 2.734778588191e-3 3.302178344691e-2 4.565717554682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009888056501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907386261866e-1 5.111165242237e-1 4.626932237971e-1 7.681085992056e-1 4.426035375458e-1 4.773561193827e-1 1.776878880204e-1 5.181405326056e-1 4.623097766926e-2 2.682565895208e-2 4.980058347854e-3 3.455703700403e-2 4.884927356049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996683031231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760485262737e-1 5.195470889530e-1 4.462299152228e-1 7.516790147954e-1 4.452235842912e-1 5.086004963891e-1 1.783067007327e-1 5.055203834589e-1 4.811875554681e-2 3.389968802820e-2 2.477311396802e-3 3.448949305214e-2 4.654207308993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994963187802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795831846198e-1 5.181788093001e-1 4.455157744342e-1 7.604522890989e-1 4.445793077510e-1 5.095613362225e-1 1.717515926726e-1 5.025576021970e-1 4.851612655246e-2 3.406249976186e-2 1.752428149649e-3 3.216735587458e-2 4.628488116710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002240676111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771048402752e-1 5.189124773881e-1 4.469027613418e-1 7.628224769009e-1 4.454898176664e-1 4.997973835122e-1 1.778252281217e-1 5.060329736074e-1 4.671321131679e-2 3.685668095840e-2 2.022450165468e-3 3.369076878324e-2 4.806960607351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000467094880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814901063374e-1 5.165853274633e-1 4.460701235288e-1 7.567738993761e-1 4.502579478379e-1 5.003612996609e-1 1.749986183376e-1 5.066941775318e-1 4.666999519605e-2 3.396423005429e-2 2.359879247716e-3 3.640211980897e-2 4.783937049938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995256684062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751590721611e-1 5.201156440619e-1 4.444305118027e-1 7.519076543565e-1 4.382243411252e-1 5.093722055128e-1 1.802941851409e-1 5.081922746513e-1 4.841573176916e-2 3.440258113398e-2 2.224418882399e-3 3.580318753844e-2 4.671487592588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009510082433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952722372736e-1 5.089776132079e-1 4.352099819023e-1 7.506190047405e-1 4.705147552387e-1 5.167410029221e-1 1.883907543772e-1 4.815839752326e-1 4.803330024329e-2 3.436926931506e-2 5.785324575905e-3 2.693855762099e-2 4.707430578252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983984338257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902386070870e-1 5.858547930738e-1 3.905395279858e-1 5.777396173355e-1 3.997900232871e-1 5.466939275188e-1 2.971111535612e-1 5.152934271268e-1 5.041938294905e-2 5.993830343160e-2 6.352333912400e-2 5.406976489680e-2 5.277247087966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014958060539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893831640461e-1 5.123335010556e-1 4.680478052424e-1 7.632364663644e-1 4.436337872283e-1 4.767733458693e-1 1.789484635251e-1 5.175981950846e-1 4.623290595969e-2 2.611381231102e-2 4.794550177188e-3 3.893065798495e-2 4.893140569062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015851365276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909296105299e-1 5.108784605451e-1 4.687603028975e-1 7.610253476939e-1 4.355741343959e-1 4.769791596141e-1 1.815048780851e-1 5.250209088113e-1 4.646976130088e-2 2.626424843327e-2 4.642784545198e-3 3.872483323431e-2 4.907693518989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981145786296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867833850724e-1 5.882039060593e-1 3.820388296967e-1 5.834118423108e-1 3.879801162621e-1 5.502462096580e-1 2.955707785016e-1 5.238568401262e-1 5.086377000593e-2 6.090407167658e-2 6.248523104999e-2 5.466981538173e-2 5.413099049415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015628603695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951591146836e-1 5.090664395065e-1 4.391839087786e-1 7.603751551598e-1 4.734515556639e-1 5.118135785753e-1 1.843995663617e-1 4.817873674929e-1 4.762697489396e-2 3.310121948505e-2 5.405641269952e-3 2.716247960912e-2 4.709560221468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010538207848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914283081400e-1 5.092209123416e-1 4.565663815435e-1 7.632724499245e-1 4.404470491441e-1 5.057895840081e-1 1.814069213350e-1 4.998762656299e-1 4.906527008878e-2 3.265669219749e-2 4.973883352104e-3 2.940674674838e-2 4.642774339469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996373574767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745984518922e-1 5.203505614861e-1 4.363228643025e-1 7.530911071518e-1 4.521861403482e-1 5.090660393487e-1 1.773357024315e-1 5.081908291983e-1 4.630298204392e-2 3.423624745321e-2 2.212840910014e-3 3.361002630381e-2 4.886978189661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994710631923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782859146396e-1 5.179579231174e-1 4.356340788293e-1 7.614113302237e-1 4.565929872176e-1 5.075077551510e-1 1.734849965112e-1 5.005927244838e-1 4.605652768824e-2 3.387589628967e-2 2.544591370440e-3 3.259911407051e-2 4.816679233097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017070107712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971167849098e-1 5.082400944755e-1 4.626878354016e-1 7.572492295417e-1 4.462689207094e-1 5.108692367476e-1 1.816032029112e-1 4.897786023418e-1 5.046007723265e-2 3.463125762274e-2 4.296328755636e-3 2.814137458786e-2 4.572716247418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022866578575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014805383934e-1 5.133539948878e-1 4.587515422736e-1 7.444340631913e-1 4.851333473239e-1 5.113326892107e-1 1.786615435267e-1 4.672297117040e-1 5.017502159052e-2 3.132574650054e-2 1.037578247134e-2 2.448561582272e-2 4.612698167842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977466607426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836045051945e-1 5.926064508465e-1 3.819663945215e-1 5.745752686273e-1 3.962581077999e-1 5.255737455990e-1 2.848339523014e-1 5.596896791903e-1 5.390839701675e-2 5.230825555900e-2 6.085741652058e-2 6.177425841070e-2 4.951017583859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995638366950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954813217711e-1 5.862013550951e-1 3.917369551376e-1 5.830805524706e-1 4.004944498328e-1 5.107619981202e-1 2.946531118324e-1 5.466442355419e-1 5.648803019595e-2 5.812240335638e-2 6.091004411449e-2 6.288792484875e-2 4.817598463312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026319735021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962882441813e-1 5.088153494271e-1 4.654596575524e-1 7.529793508180e-1 4.639186930346e-1 5.029979971952e-1 1.857607324361e-1 4.851109479794e-1 4.928273651176e-2 3.446243036659e-2 5.180276117304e-3 2.911844491078e-2 4.694487449069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986357086808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943351257647e-1 5.859261068826e-1 3.853518386089e-1 5.993653603074e-1 3.742621986624e-1 5.494296584208e-1 2.902809689435e-1 5.285544210637e-1 5.238506001559e-2 5.811173344745e-2 5.421963768472e-2 5.871909024169e-2 5.541588676504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975518563275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.815688460638e-1 5.962171535819e-1 3.718210781467e-1 5.627802441386e-1 4.010069629532e-1 5.605031212543e-1 2.939199971822e-1 5.215334136373e-1 4.824561156776e-2 6.347606334556e-2 6.890363058425e-2 5.245939203800e-2 5.308304878134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021931484380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919898905373e-1 5.089044192767e-1 4.658801049551e-1 7.651626026084e-1 4.514331296986e-1 4.777665053082e-1 1.836973169210e-1 5.134210942438e-1 4.577664905316e-2 2.598203462323e-2 5.424647709018e-3 3.638980989930e-2 5.010327954675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993229429149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747006804302e-1 5.196687156320e-1 4.506819075568e-1 7.511752476019e-1 4.396899786921e-1 5.015215132100e-1 1.826135551893e-1 5.074908010686e-1 4.778310453566e-2 3.173768513358e-2 3.069113005685e-3 3.636720649065e-2 4.672992060239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977359390475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864096785683e-1 5.911997550559e-1 3.818476653806e-1 5.660574187468e-1 4.075913106309e-1 5.527261305946e-1 2.902390018791e-1 5.210544649129e-1 4.802029737287e-2 6.093547987216e-2 6.588542721709e-2 5.209688644012e-2 5.329587380329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996147958294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937476734455e-1 5.855121510705e-1 3.876233690039e-1 5.985305312792e-1 3.781734119127e-1 5.438780528676e-1 2.930116130731e-1 5.307360890434e-1 5.151830630009e-2 6.050149152029e-2 5.883923156252e-2 5.868211390963e-2 5.539392330574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019213232449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967024330334e-1 5.064024905956e-1 4.854774507257e-1 7.547234173220e-1 4.463231425210e-1 4.588306997597e-1 1.907249572161e-1 5.188205722635e-1 4.550369487572e-2 2.522084522448e-2 6.867879101253e-3 3.546820904824e-2 4.814744076265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995099664480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797449773496e-1 5.181239816844e-1 4.469504172157e-1 7.501860506759e-1 4.413572796926e-1 5.017024844676e-1 1.802334698358e-1 5.122841921829e-1 4.706956577834e-2 3.251451550180e-2 3.038797327921e-3 3.421947384314e-2 4.767445892446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971378929004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847552374262e-1 5.930389684500e-1 3.867793727130e-1 5.752306690513e-1 3.860578459448e-1 5.496189750209e-1 2.893196378538e-1 5.284529902350e-1 4.892044874476e-2 5.926269083664e-2 6.314468950398e-2 5.333740257284e-2 5.346000065056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031481491820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974972158246e-1 5.103857008169e-1 4.429199651853e-1 7.724637333483e-1 5.066599238761e-1 5.138644121147e-1 1.748462997901e-1 4.527357586921e-1 4.878236104009e-2 3.172835402567e-2 9.343685392925e-3 2.380031942509e-2 4.645376228770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993679072728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778185326436e-1 5.183167941417e-1 4.548725844871e-1 7.424361496957e-1 4.406126169206e-1 5.060199542671e-1 1.877897409617e-1 4.993602622814e-1 4.954809062501e-2 3.584337061547e-2 3.118489790370e-3 3.264588571281e-2 4.529660058515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989700898302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764261396481e-1 5.194303694808e-1 4.480833287387e-1 7.514709059675e-1 4.391235796451e-1 5.038881619350e-1 1.784164188682e-1 5.089194155522e-1 4.780626994226e-2 3.304011366625e-2 2.829173711289e-3 3.358554428660e-2 4.668147686022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035507597016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102591539966e-1 5.026926050449e-1 4.626912879677e-1 7.651481486911e-1 4.829606529094e-1 5.041438735739e-1 1.820433713501e-1 4.646827639499e-1 4.944112822436e-2 3.035360138866e-2 9.395117073762e-3 2.603198596303e-2 4.566390688270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983241374525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.793182312697e-1 5.915953523816e-1 3.865330119857e-1 5.749677988601e-1 3.848847148056e-1 5.484426946926e-1 3.057479134575e-1 5.214549159489e-1 5.117274147806e-2 6.237587380499e-2 6.237035440944e-2 5.928642824853e-2 5.509134318271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019979422967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982063305881e-1 5.072839075727e-1 4.719469683140e-1 7.557795571736e-1 4.482088365515e-1 4.749177719670e-1 1.868551438894e-1 5.142670467307e-1 4.599899924317e-2 2.613507622166e-2 5.912949300369e-3 3.574898316320e-2 4.871785225118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017073842443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004529268414e-1 5.050548385370e-1 4.667141346441e-1 7.581903581795e-1 4.485161041863e-1 4.937154004916e-1 1.886332144672e-1 4.939742166499e-1 4.800366123563e-2 3.126343649527e-2 5.801351246736e-3 3.049140713789e-2 4.626279233058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013634053989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882217524504e-1 5.109200934775e-1 4.565248560096e-1 7.654209085663e-1 4.508630928763e-1 4.998966864737e-1 1.854474781064e-1 4.929319156068e-1 4.835124265228e-2 3.235853148519e-2 5.885149845725e-3 3.024012152628e-2 4.657222491292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979165308564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933791045972e-1 5.864557033086e-1 3.916654276455e-1 5.802213470992e-1 3.893649142775e-1 4.993330857109e-1 2.893179024606e-1 5.673319831148e-1 5.264792664037e-2 4.885752804600e-2 6.582150743309e-2 6.438139367473e-2 5.038748455574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990886491743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955002442153e-1 5.841211700470e-1 3.853811212960e-1 5.947498606464e-1 3.986494263765e-1 4.955732243164e-1 2.936324147941e-1 5.575603106757e-1 5.622161029808e-2 5.572185682305e-2 6.021753691405e-2 6.272634251576e-2 5.083137282472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007780483624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890240430507e-1 5.123428633007e-1 4.554710906629e-1 7.559267894940e-1 4.465079924897e-1 5.051008180912e-1 1.857130947538e-1 4.937305552004e-1 4.866577068570e-2 3.385323635052e-2 5.111645192498e-3 2.995708245936e-2 4.637550189278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015609882223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908341672865e-1 5.113609910953e-1 4.711234246517e-1 7.552888815096e-1 4.433021799518e-1 4.748851191479e-1 1.845890661617e-1 5.216833174089e-1 4.607709648644e-2 2.594039400886e-2 5.142135297399e-3 3.628661162916e-2 4.909649758803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998370894086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773774398443e-1 5.194352829057e-1 4.375701393448e-1 7.560223755470e-1 4.506942866593e-1 5.062788181343e-1 1.785974271533e-1 5.053452417161e-1 4.666325772287e-2 3.350131440008e-2 2.470887423191e-3 3.569585235559e-2 4.871857087910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993970187968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765509083227e-1 5.197989415393e-1 4.449451863724e-1 7.511906020889e-1 4.429264900368e-1 5.006019189157e-1 1.801908329173e-1 5.109396858872e-1 4.639200800137e-2 3.312077081996e-2 3.223269220458e-3 3.548539942761e-2 4.860417441836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016233783882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956886226486e-1 5.076816554662e-1 4.626158038852e-1 7.594589354890e-1 4.475613572321e-1 4.841750192300e-1 1.823074446545e-1 5.150426496557e-1 4.679715543342e-2 2.634688323237e-2 4.753645048509e-3 3.557783234773e-2 4.822677955897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992471462725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751987791370e-1 5.213187039273e-1 4.457359152033e-1 7.479613390165e-1 4.433364119348e-1 5.093250921897e-1 1.781131786848e-1 5.061897341548e-1 4.823819279678e-2 3.411791771796e-2 2.375572330556e-3 3.365725961067e-2 4.690336602108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993589603684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767971930312e-1 5.196413407496e-1 4.448726682394e-1 7.549377114261e-1 4.395535378016e-1 5.043572685548e-1 1.772011524803e-1 5.118359723739e-1 4.777407009607e-2 3.343740151208e-2 2.327857599461e-3 3.339006593518e-2 4.746336388402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997789376580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767845765274e-1 5.187530417139e-1 4.450653823711e-1 7.594862210267e-1 4.419576288304e-1 5.047047612622e-1 1.752766251664e-1 5.103916500720e-1 4.686283106093e-2 3.314574649625e-2 2.102247809217e-3 3.528457536543e-2 4.797408887766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997927003519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780380702405e-1 5.185634469883e-1 4.442868405858e-1 7.599902471872e-1 4.424998195429e-1 5.081750520582e-1 1.729306733789e-1 5.094986192941e-1 4.695793728747e-2 3.307997128107e-2 1.732882005462e-3 3.433766332684e-2 4.783578034181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019833278666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948816509600e-1 5.085768354232e-1 4.659493773561e-1 7.609025573261e-1 4.529115243705e-1 5.048810189532e-1 1.802843327782e-1 4.866711789193e-1 5.039792742843e-2 3.558307175788e-2 4.703759781239e-3 2.850986502706e-2 4.558017858460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991760980381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745379330522e-1 5.201430335983e-1 4.351724698531e-1 7.530482344926e-1 4.525692560420e-1 5.131705917076e-1 1.803879696983e-1 4.977644125200e-1 4.755245551614e-2 3.612547895860e-2 2.643494972288e-3 3.151221997356e-2 4.713342999634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019786744278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902215258919e-1 5.091464196840e-1 4.507370503737e-1 7.497607360255e-1 4.762106732689e-1 5.109291065702e-1 1.946520104793e-1 4.754634007100e-1 4.796562091278e-2 3.247854160617e-2 7.006471455834e-3 2.872298290559e-2 4.649220439371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992995445264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966919241249e-1 5.850410716265e-1 4.013265102408e-1 5.982097523646e-1 3.782884892430e-1 5.111307443696e-1 2.881669929259e-1 5.554549191271e-1 5.632695594194e-2 5.776106179148e-2 5.868561088666e-2 5.683581640711e-2 4.907559621456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017390521330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930516193647e-1 5.119461197482e-1 4.630109909021e-1 7.494504789698e-1 4.650800686496e-1 5.024389423090e-1 1.877437775595e-1 4.820358140681e-1 4.848865066053e-2 3.348027884692e-2 6.709041965788e-3 2.719201810115e-2 4.676272018410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985504327152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911862951056e-1 5.859038527381e-1 4.089890574747e-1 5.679018400117e-1 3.909476356188e-1 5.073642818752e-1 2.961583255926e-1 5.559073911839e-1 5.335503293511e-2 5.048103035281e-2 6.601912110188e-2 6.425174031229e-2 4.703872284941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000106599837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970364430871e-1 5.831926355116e-1 3.940140127354e-1 6.001474475242e-1 3.806188335230e-1 5.131430983359e-1 2.937739728811e-1 5.538655988781e-1 5.792771136095e-2 6.117602306074e-2 5.818248846979e-2 5.734475689337e-2 4.968357757517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019825749617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907145222715e-1 5.092880446287e-1 4.536913794800e-1 7.526701547252e-1 4.820242910164e-1 5.100558503628e-1 1.923071962199e-1 4.677518291823e-1 4.798233917351e-2 3.292135052734e-2 7.183241296055e-3 2.752029350475e-2 4.571525722820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991839082793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787710985687e-1 5.186651741771e-1 4.420360816254e-1 7.553115155651e-1 4.385867102873e-1 5.093506703810e-1 1.743272241128e-1 5.129000330196e-1 4.747656698236e-2 3.212213436151e-2 1.899716068776e-3 3.278355298056e-2 4.760860466252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990997617190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760518285676e-1 5.198402022929e-1 4.344681926871e-1 7.515186706690e-1 4.462687271573e-1 5.122376220017e-1 1.805007785714e-1 5.057756192840e-1 4.651385997816e-2 3.340756759908e-2 2.726062318770e-3 3.316745632140e-2 4.852102974187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994531301844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759798963887e-1 5.211950173076e-1 4.398718220592e-1 7.495391377970e-1 4.504694069286e-1 5.074958068909e-1 1.791554008787e-1 5.057191393967e-1 4.628317453922e-2 3.349960518125e-2 2.781307698012e-3 3.370821197921e-2 4.883337479857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994673681086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759406867204e-1 5.193911943009e-1 4.459270569634e-1 7.527737007045e-1 4.390030583445e-1 5.106770544866e-1 1.795647896732e-1 5.065864679440e-1 4.869791750535e-2 3.341016691802e-2 2.766658358366e-3 3.347511933428e-2 4.645980983255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992668499191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809407416238e-1 5.171357415542e-1 4.456745857516e-1 7.583440381118e-1 4.407068576588e-1 5.024912897883e-1 1.737773127411e-1 5.117060683026e-1 4.668120456419e-2 3.234226010117e-2 2.093030127138e-3 3.295084950229e-2 4.782451936345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996176697938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767448750829e-1 5.190713464503e-1 4.387305752698e-1 7.549923325073e-1 4.435946243710e-1 5.145217720672e-1 1.765967593037e-1 5.096412313941e-1 4.763690007121e-2 3.285178182818e-2 1.733077609980e-3 3.247886781555e-2 4.758255416678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993228553540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775274519216e-1 5.188508454260e-1 4.446277983471e-1 7.538633632006e-1 4.437325547957e-1 5.064955042174e-1 1.791899713696e-1 5.048641219354e-1 4.813147159130e-2 3.303205942724e-2 2.576312970544e-3 3.351656536203e-2 4.682053297517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017886824559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976411267884e-1 5.082352449025e-1 4.821801736676e-1 7.506223109863e-1 4.486257692495e-1 4.656281670072e-1 1.873493895146e-1 5.151357179545e-1 4.560009679705e-2 2.492766856380e-2 6.692791299292e-3 3.656250748990e-2 4.868586033865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993421829084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799044476977e-1 5.183000666282e-1 4.457324966863e-1 7.532573976545e-1 4.456655486991e-1 5.048772269061e-1 1.772202806811e-1 5.040815817069e-1 4.800030357293e-2 3.342735288039e-2 2.716947841441e-3 3.373693896515e-2 4.650123916404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995770323068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787134701393e-1 5.182277446788e-1 4.503124799450e-1 7.566042696652e-1 4.403669206562e-1 5.033438027214e-1 1.772297075835e-1 5.065688613662e-1 4.808376379269e-2 3.377800358623e-2 2.420060248647e-3 3.328877585260e-2 4.683246283173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019786806227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959270113778e-1 5.092325822704e-1 4.518745057383e-1 7.574128524483e-1 4.776476989325e-1 5.023725567362e-1 1.839769269332e-1 4.789268920075e-1 4.765020861949e-2 3.324826689351e-2 5.793972069771e-3 2.861754133010e-2 4.710579086954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985910779701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890832636847e-1 5.898221259131e-1 3.834452205892e-1 5.859791962183e-1 3.974383059468e-1 5.447466828436e-1 2.903393344921e-1 5.216877352580e-1 4.987761201300e-2 6.315205810945e-2 5.729887935176e-2 5.716249391840e-2 5.587787136216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997349074035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749649589834e-1 5.198396341717e-1 4.454010742525e-1 7.557047797054e-1 4.417185351225e-1 5.050432768505e-1 1.808803372514e-1 5.071758470292e-1 4.795558862941e-2 3.436869099171e-2 2.258215065468e-3 3.481205291717e-2 4.722608306494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012813458223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829514335834e-1 5.169965534023e-1 4.744443009796e-1 7.587819858773e-1 4.431371897850e-1 4.712326212824e-1 1.827842198824e-1 5.200433162752e-1 4.632728910413e-2 2.549767263643e-2 6.144937593172e-3 3.546339228050e-2 4.900854554103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967178086596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867534917044e-1 5.934732478865e-1 3.926588118914e-1 5.660198973208e-1 3.819446872434e-1 5.528547136181e-1 2.839700171795e-1 5.328288902138e-1 5.066044948200e-2 5.566478859268e-2 6.362760897472e-2 5.628112570475e-2 5.044035678440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035072456505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088262755790e-1 5.029649099067e-1 4.756888958466e-1 7.678972234999e-1 4.682008080405e-1 4.711742222028e-1 1.788470840417e-1 5.004021464921e-1 4.638369010721e-2 2.624394150179e-2 8.737599613520e-3 3.053427100001e-2 4.917138867269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017389942293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909409267774e-1 5.099917620515e-1 4.394741954893e-1 7.636832371457e-1 4.577103194432e-1 5.103125971684e-1 1.799738475095e-1 4.981868605278e-1 4.798995119985e-2 3.663241421170e-2 4.226321586422e-3 3.014988450169e-2 4.811762468093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002289800064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820811232021e-1 5.154410853363e-1 4.429243361878e-1 7.628390973483e-1 4.485641773939e-1 5.045324720775e-1 1.744026146214e-1 5.043931312017e-1 4.672354607689e-2 3.500198823262e-2 1.980754542913e-3 3.572404353760e-2 4.768143030440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999950713313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750161185282e-1 5.189589739008e-1 4.434654410843e-1 7.489987390130e-1 4.507795248756e-1 5.030986398136e-1 1.854830020491e-1 5.052713256381e-1 4.731322698756e-2 3.485119614949e-2 2.553594753851e-3 3.639299529603e-2 4.776793522300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992586197322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779643692011e-1 5.194381742038e-1 4.473349084312e-1 7.521307496512e-1 4.454435526714e-1 5.070743328729e-1 1.796443348419e-1 4.983782353793e-1 4.900885291548e-2 3.346268010773e-2 2.827894951634e-3 3.407064688026e-2 4.580746521422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999569799998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850220594037e-1 5.870317910462e-1 3.829789894724e-1 5.885144988241e-1 3.949483455656e-1 5.462862084747e-1 3.009443752042e-1 5.208347781165e-1 5.025430840454e-2 6.532668169997e-2 6.299035848408e-2 5.779121655351e-2 5.664618874827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969320164586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980481560241e-1 5.841341097424e-1 3.976072378868e-1 5.782538500457e-1 3.914751759763e-1 5.461278658819e-1 2.843301218096e-1 5.179041980219e-1 5.048458309319e-2 5.485474557963e-2 6.134204720644e-2 5.420050601062e-2 5.055756730785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019226999878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877709736862e-1 5.137601348596e-1 4.843497381330e-1 7.633892431483e-1 4.457270529965e-1 4.606342974716e-1 1.811582958274e-1 5.200471002091e-1 4.571090919146e-2 2.545654250302e-2 5.803089237563e-3 3.598321016506e-2 4.943641244945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995620116489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743433054115e-1 5.202647020831e-1 4.438870120222e-1 7.492828024304e-1 4.411707740121e-1 5.090085335978e-1 1.827713222588e-1 5.096588169449e-1 4.813147050055e-2 3.372595573609e-2 2.506274458793e-3 3.389391679184e-2 4.697523024052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997788036065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799379285165e-1 5.180735354176e-1 4.401934530999e-1 7.601526065819e-1 4.447592106776e-1 5.088111162503e-1 1.744210485467e-1 5.078230754884e-1 4.734905286496e-2 3.304014441922e-2 1.776697526246e-3 3.333927248835e-2 4.811089418726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014248825632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929275765892e-1 5.109712221514e-1 4.435689645923e-1 7.531603889468e-1 4.782121443781e-1 5.121762240389e-1 1.846876815440e-1 4.782225418269e-1 4.781397871379e-2 3.344942354496e-2 5.770116223199e-3 2.662870193291e-2 4.665986114929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993399424797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772082779593e-1 5.198396232046e-1 4.470546556876e-1 7.505407321944e-1 4.381683674611e-1 5.101809063715e-1 1.783282131296e-1 5.068401610464e-1 4.887040774657e-2 3.375335246431e-2 2.628748120658e-3 3.357598756756e-2 4.640999184370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992760914485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782328165699e-1 5.194068739148e-1 4.381279060769e-1 7.501186582719e-1 4.486445996709e-1 5.079023604437e-1 1.789879731869e-1 5.068637382353e-1 4.619741469349e-2 3.361698063627e-2 2.722651834405e-3 3.314989391057e-2 4.878904704030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986097750586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896189412417e-1 5.865557707831e-1 4.091555903624e-1 5.760344904169e-1 3.895458378727e-1 5.026567923161e-1 2.924582452421e-1 5.573216318080e-1 5.392559319132e-2 5.213511682367e-2 6.553522945723e-2 6.331938662816e-2 4.783512444304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015034113334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948305611784e-1 5.101055702270e-1 4.568113343994e-1 7.521681466517e-1 4.597550618769e-1 5.088010148114e-1 1.839188999847e-1 4.869587819289e-1 4.810389297226e-2 3.267711076276e-2 6.074819391739e-3 2.808482063335e-2 4.674409851522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997892572296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739864383940e-1 5.200770361340e-1 4.432409841327e-1 7.573426499386e-1 4.385667028007e-1 5.108843466375e-1 1.769150924358e-1 5.121632582032e-1 4.776998553522e-2 3.483853786819e-2 1.644945477206e-3 3.275397045678e-2 4.770862428208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001311407739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803235109831e-1 5.159896803075e-1 4.481553370362e-1 7.645010509996e-1 4.390697024649e-1 5.077009955185e-1 1.746560230389e-1 5.057934904158e-1 4.863306507968e-2 3.583243554524e-2 1.717020983196e-3 3.279883695595e-2 4.614025841035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996216205479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734023213621e-1 5.210957456567e-1 4.377624569979e-1 7.505971449701e-1 4.515932609187e-1 5.155092721367e-1 1.803536510344e-1 4.990022323527e-1 4.827201876980e-2 3.664690058510e-2 2.516043793026e-3 3.254060527542e-2 4.692455162616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017574182195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975459349900e-1 5.062803427331e-1 4.656883672786e-1 7.670857757665e-1 4.531626591069e-1 5.034310226518e-1 1.786000632202e-1 4.835356659957e-1 4.950921956002e-2 3.403891326125e-2 5.421535397984e-3 2.833321010245e-2 4.494147213053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004006693735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803218413137e-1 5.169484249069e-1 4.505932430889e-1 7.600532631579e-1 4.389122131545e-1 5.110433099056e-1 1.743198138605e-1 5.047032262437e-1 4.974603924389e-2 3.705057532550e-2 1.742040525724e-3 3.319949891083e-2 4.537320409737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998332578810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756457075268e-1 5.192136325112e-1 4.424201728182e-1 7.620714972245e-1 4.440293159068e-1 5.070091280081e-1 1.746306146949e-1 5.089328716754e-1 4.742869193687e-2 3.510580276749e-2 1.626916312597e-3 3.254558414800e-2 4.767264327920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012189384323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951353905157e-1 5.096677668165e-1 4.458918437723e-1 7.433653258163e-1 4.773743339318e-1 5.099843431011e-1 1.897226431922e-1 4.792291848792e-1 4.728506534195e-2 3.369632664195e-2 6.689505034081e-3 2.731028257759e-2 4.683737270263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997186878097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779012735190e-1 5.186237405986e-1 4.380440062999e-1 7.592611938165e-1 4.436544630491e-1 5.118874781276e-1 1.754798116111e-1 5.081683394676e-1 4.736488510257e-2 3.333360625701e-2 1.806528572464e-3 3.354949714937e-2 4.811205452635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995055510267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751879188759e-1 5.209485735155e-1 4.409671975460e-1 7.488937069862e-1 4.433898731239e-1 5.111215158925e-1 1.760015942014e-1 5.130986534302e-1 4.736308347998e-2 3.379094298797e-2 1.839930054283e-3 3.437751080639e-2 4.807500936653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999016819243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796869834466e-1 5.167097609759e-1 4.436855688879e-1 7.614118722501e-1 4.382172538060e-1 5.080672882728e-1 1.777170932724e-1 5.099208610510e-1 4.792443608000e-2 3.305641805177e-2 2.242506611686e-3 3.354662004507e-2 4.683015649143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984728185559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936842690123e-1 5.854810572571e-1 4.017880840601e-1 5.832053165527e-1 3.880083896113e-1 5.393072098249e-1 2.914180500843e-1 5.223226774815e-1 5.027212518032e-2 5.768410441776e-2 6.225531812689e-2 5.717476469115e-2 5.212681925886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985424177054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880331286620e-1 5.851921239313e-1 3.843976566444e-1 5.851488428140e-1 4.008142134524e-1 5.484075888959e-1 2.958655373115e-1 5.146338356427e-1 4.978889690909e-2 6.362445862398e-2 6.123271942471e-2 5.397224568611e-2 5.431292905620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016103609301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965661645502e-1 5.071336955240e-1 4.628872075082e-1 7.650329444948e-1 4.461789207562e-1 4.794574363169e-1 1.795320377095e-1 5.180940063946e-1 4.644718061531e-2 2.648598746875e-2 4.558969520812e-3 3.482364525447e-2 4.890541318714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993857076052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729092588834e-1 5.206306492556e-1 4.482443196842e-1 7.510574404423e-1 4.354989645786e-1 5.075358030797e-1 1.812589204645e-1 5.106611596069e-1 4.938170794667e-2 3.293341333761e-2 2.537139851316e-3 3.444482747879e-2 4.676347144278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021401402427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978586194970e-1 5.074769377597e-1 4.509292152091e-1 7.650778059145e-1 4.561160100044e-1 4.896679333524e-1 1.768002516028e-1 5.127232092390e-1 4.653023102777e-2 2.752006969401e-2 3.290515319706e-3 3.721197771676e-2 5.019862608979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015334028645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940596019156e-1 5.092411610114e-1 4.362548707940e-1 7.645331916380e-1 4.666959941623e-1 5.175956594459e-1 1.788605210255e-1 4.853998539540e-1 4.910434264770e-2 3.371135591690e-2 3.983139885717e-3 2.886003921449e-2 4.703429703323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993847842507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781131070569e-1 5.193799234537e-1 4.478034771783e-1 7.512012507703e-1 4.390275446894e-1 5.072272270853e-1 1.777806221237e-1 5.083517343807e-1 4.832907980862e-2 3.413997127433e-2 2.445400236551e-3 3.351867738703e-2 4.652982706168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997187083619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770980364683e-1 5.187861906562e-1 4.395495684427e-1 7.570722446422e-1 4.450116747211e-1 5.115752853427e-1 1.766576692461e-1 5.081117003870e-1 4.864498635536e-2 3.268083602945e-2 2.385818857311e-3 3.200203566087e-2 4.761103680990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984585935145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859658235653e-1 5.888608296343e-1 3.916666435976e-1 5.826335060988e-1 3.837677111814e-1 5.436226225029e-1 2.974057190558e-1 5.237209930846e-1 5.122392514425e-2 6.011145297467e-2 6.426294890414e-2 5.847636708693e-2 5.286739231388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014266300088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902116278168e-1 5.112037040669e-1 4.438636418831e-1 7.557711373656e-1 4.639209110808e-1 5.109614698761e-1 1.837041276717e-1 4.914279616712e-1 4.799302346087e-2 3.353261454442e-2 4.890290087754e-3 2.914769650648e-2 4.763809405587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991018958136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741982584481e-1 5.215594286057e-1 4.383737431473e-1 7.491719039241e-1 4.448735212329e-1 5.114776340039e-1 1.793392970046e-1 5.076535029710e-1 4.793132181517e-2 3.348725272203e-2 2.334797253684e-3 3.325632473920e-2 4.736197226864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992089454585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777371874311e-1 5.181333234126e-1 4.516257408173e-1 7.546481344480e-1 4.354664933406e-1 5.000705861108e-1 1.806178621988e-1 5.116230454997e-1 4.749754048610e-2 3.167465582848e-2 3.033667481630e-3 3.327558669706e-2 4.668563083268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014443524304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946400320191e-1 5.092687372188e-1 4.473861143461e-1 7.461319603197e-1 4.711476723734e-1 5.064395484743e-1 1.901803008825e-1 4.867865274537e-1 4.712326698961e-2 3.277107310885e-2 6.796172092100e-3 2.830357730310e-2 4.746854172244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978104915460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881778872516e-1 5.852520947774e-1 3.852010566481e-1 5.835650798878e-1 4.003274974481e-1 5.469742343209e-1 2.945740949405e-1 5.150892418496e-1 4.978828751328e-2 6.138253915454e-2 6.040852993353e-2 5.389914764530e-2 5.346522408917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016211420810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915976718317e-1 5.101694247901e-1 4.616073270401e-1 7.583846408881e-1 4.451089014600e-1 4.828806018511e-1 1.813913490790e-1 5.216893639886e-1 4.646854500416e-2 2.691991751228e-2 4.538973525964e-3 3.637211482138e-2 4.908258901709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999414212233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764243578848e-1 5.183936156338e-1 4.439758069822e-1 7.623832292503e-1 4.403532221848e-1 5.067539353306e-1 1.792551509393e-1 5.060612899214e-1 4.807708438403e-2 3.382907214945e-2 2.380284685557e-3 3.460200280341e-2 4.692516008317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993236729328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756250656429e-1 5.200478537338e-1 4.411665935469e-1 7.550596478057e-1 4.425486212001e-1 5.120659732861e-1 1.756414046195e-1 5.086539289509e-1 4.781435228422e-2 3.251278015546e-2 2.006825864865e-3 3.289713548489e-2 4.719654675317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998833378740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788758051815e-1 5.178239204467e-1 4.459575759082e-1 7.564785522189e-1 4.400398686704e-1 5.055575502882e-1 1.789581362978e-1 5.110794219225e-1 4.730553013056e-2 3.272495672245e-2 2.535464537589e-3 3.365741677548e-2 4.783917963990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999017921262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783051358864e-1 5.180852353834e-1 4.542663488718e-1 7.543525516551e-1 4.403385284499e-1 4.983866433757e-1 1.776688406506e-1 5.112082919129e-1 4.725048492573e-2 3.291463365648e-2 2.822761062580e-3 3.613944750573e-2 4.727901792564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018993098551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959631136110e-1 5.073927577580e-1 4.684351464226e-1 7.651086857017e-1 4.467094276996e-1 4.750921257524e-1 1.792747695037e-1 5.194957883976e-1 4.595361809675e-2 2.628334553215e-2 4.646402498090e-3 3.563077287154e-2 4.900714470537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994932570939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769327352982e-1 5.194625570093e-1 4.361117103190e-1 7.513164192513e-1 4.473143836145e-1 5.090342843353e-1 1.794746667550e-1 5.095339006108e-1 4.641457757849e-2 3.322812020437e-2 2.684862972391e-3 3.444291562779e-2 4.898143736215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995167566841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725286916007e-1 5.207679980900e-1 4.415163174579e-1 7.533907671290e-1 4.358889390459e-1 5.145914687405e-1 1.784250330126e-1 5.145711111276e-1 4.831791622481e-2 3.275968542440e-2 1.941603935503e-3 3.330549386709e-2 4.716254118461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998727127716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759870354532e-1 5.185875001471e-1 4.462810729307e-1 7.548388584752e-1 4.401525384773e-1 5.096848343677e-1 1.794267563282e-1 5.087579328134e-1 4.824206054670e-2 3.309976649400e-2 2.313956670506e-3 3.476715919704e-2 4.658765581465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996144918648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781463272038e-1 5.185737519142e-1 4.374598294497e-1 7.598770550351e-1 4.428108724181e-1 5.119704164216e-1 1.731834297697e-1 5.109592894132e-1 4.758773344509e-2 3.312303766033e-2 1.740404913694e-3 3.308137883744e-2 4.763139216639e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993006058058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205135443475e0 4.061406537088e-1 1.171262898555e0 1.132071368880e0 1.872753265663e0 1.460300383586e-1 7.915038743105e-2 -6.818693197171e-2 5.422849368655e-3 1.733688684729e-2 1.256399799289e-2 9.849462254178e-3 3.475737495180e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979398848963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191763142999e0 4.133353646169e-1 1.683264968282e0 1.132417540659e0 1.340787232878e0 -7.152044402017e-3 7.768611363911e-2 9.891204740706e-2 4.073387726746e-3 1.146452513798e-2 1.300861871213e-2 1.503975293573e-2 4.798198372203e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978152926540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194169856960e0 4.124010417181e-1 1.684322089991e0 1.129119544290e0 1.340815397367e0 -6.814906324775e-3 7.711101806878e-2 9.856764875861e-2 4.026638448096e-3 1.151184192630e-2 1.312860162060e-2 1.503984139665e-2 4.754312319749e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982309523371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190425870105e0 4.138331031196e-1 1.155015149261e0 1.137218808990e0 1.862673337275e0 1.529674368538e-1 8.308291352796e-2 -6.254354044489e-2 5.627450734617e-3 1.758523127678e-2 1.275246945059e-2 9.989515830188e-3 3.681777390590e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.011223765712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.255791931075e0 3.788317069786e-1 1.707223694088e0 1.136427829097e0 1.366492734372e0 -2.263072362337e-2 6.854116023517e-2 7.493392496741e-2 3.871402068954e-3 1.075512448515e-2 1.204059975133e-2 1.430884807144e-2 4.635534146647e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981672261690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195976846854e0 4.106125531689e-1 1.680464314584e0 1.131613196145e0 1.345939239534e0 -5.874333874324e-3 7.704261608108e-2 9.758691441630e-2 4.214940549785e-3 1.134404491160e-2 1.300563987019e-2 1.486891696060e-2 4.877372489281e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988797045020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221188298354e0 3.984860690946e-1 1.167559222796e0 1.134684605526e0 1.866655531001e0 1.412394448611e-1 7.742755466305e-2 -6.560830296183e-2 5.006263801538e-3 1.680314356104e-2 1.245285270962e-2 9.308257077612e-3 3.594104537497e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992196943063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212781958106e0 4.033811171051e-1 1.662784626908e0 1.122675663819e0 1.389150740469e0 -5.065571055645e-3 7.953440516666e-2 7.844783158385e-2 3.829545860983e-3 1.154902305793e-2 1.239670766866e-2 1.570228990170e-2 5.028604472366e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976056615785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203322004558e0 4.081758090672e-1 1.176613517005e0 1.103437145436e0 1.851913838355e0 1.601728399031e-1 8.082936110979e-2 -5.740557989973e-2 5.208548065829e-3 1.680839360718e-2 1.380545593374e-2 9.357219690082e-3 3.818062954170e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991899009414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219019707626e0 4.009663709211e-1 1.651954081575e0 1.117751062412e0 1.394106862673e0 -1.888302824082e-3 8.280421971707e-2 7.773463161755e-2 4.113465658543e-3 1.172806033803e-2 1.247080709274e-2 1.579810838530e-2 5.339934222247e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982763424145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210537586214e0 4.048271341582e-1 1.695263988379e0 1.109575574070e0 1.358811077433e0 -1.093098585397e-2 7.699153417027e-2 8.991825569709e-2 3.870500199156e-3 1.127254325707e-2 1.277404445355e-2 1.519818433471e-2 4.653987632317e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976364323605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191366739760e0 4.142584461708e-1 1.689389160620e0 1.114096320396e0 1.345560375951e0 -6.886212801129e-3 7.958128291471e-2 1.006156213632e-1 4.007000193294e-3 1.147065647719e-2 1.313550083698e-2 1.504724895983e-2 4.722182763914e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977802317300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204356322055e0 4.076557299277e-1 1.691785032334e0 1.108215921690e0 1.345962538984e0 -9.428422697582e-3 7.924201580055e-2 1.014174694393e-1 4.226625473543e-3 1.127737528866e-2 1.312410898631e-2 1.505895610800e-2 4.908643911688e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969257234411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195093248795e0 4.135677014425e-1 1.682647063770e0 1.109979225707e0 1.332893829869e0 -2.665440093054e-3 8.341091320043e-2 1.052849995652e-1 4.103273843702e-3 1.145011166700e-2 1.336530856539e-2 1.520856875360e-2 4.918429325173e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004613218138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.244252619557e0 3.856417106322e-1 1.697667104349e0 1.136689149818e0 1.359780719577e0 -1.715481860350e-2 7.185627888521e-2 7.953840697437e-2 3.843585860152e-3 1.092402197827e-2 1.241994078800e-2 1.448261127283e-2 4.671887049854e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993720466589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227996153338e0 3.941324207694e-1 1.184234960925e0 1.125501946370e0 1.862226178889e0 1.423041915169e-1 7.487632787133e-2 -6.486000125100e-2 5.137315751737e-3 1.645747385820e-2 1.282365973847e-2 9.156343655856e-3 3.733495156223e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.151269098173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.403891438088e0 2.796223808015e-1 1.519413663743e0 1.168769543741e0 1.891923933425e0 -5.808250636649e-2 4.498081729337e-2 -1.336055387282e-1 2.189694608614e-3 1.235567897143e-2 1.034082151683e-2 8.144751906270e-3 1.324419172312e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963850105776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177554007222e0 4.218416298061e-1 1.676794947247e0 1.113262942368e0 1.333019824470e0 -4.313710759714e-4 8.432126212709e-2 1.081253196228e-1 4.300965788520e-3 1.167582618738e-2 1.320964909599e-2 1.528083656139e-2 4.894266356876e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.313327639543e-2" y3="-1.983949702801e-2" z3="8.621133082872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190802045525e0" y3="6.865118297320e-1" z3="7.918794983882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170076504475e0" y3="2.118912616131e0" z3="-1.744795097359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.266886268475e-2" y3="2.879550921139e0" z3="1.051206892574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518756090832e0" y3="-1.397539957026e-2" z3="1.275038994735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266417132855e0" y3="6.797260040835e-1" z3="-1.494115621655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277935422749e0" y3="2.172198011213e0" z3="-6.157463676170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517005809340e0" y3="2.857345807451e0" z3="2.474158943149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956310064324e0" y3="-1.326204370916e-3" z3="1.433228528615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715952663956e0" y3="7.050236537763e-1" z3="1.482361816003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695422303374e0" y3="2.127629525574e0" z3="1.771351274796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918528426973e0" y3="2.864950714999e0" z3="-5.659220767688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385026772297e0" y3="-2.689639420349e-2" z3="4.228478639146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189691325023e0" y3="6.676086148327e-1" z3="7.162051919173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.211181394484e0" y3="2.111957333238e0" z3="-1.698044234659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429564853228e0" y3="2.846698246311e0" z3="1.130023578011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878755488486e0" y3="-2.208113631738e-2" z3="1.454808661791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640488474004e0" y3="7.070627172062e-1" z3="-2.342157289702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631473033392e0" y3="2.142778628746e0" z3="1.702480441156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854823552091e0" y3="2.840873387856e0" z3="3.531852201855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230163490942e1" y3="-1.909927988925e-2" z3="2.164442439148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106559972927e1" y3="6.861127462294e-1" z3="2.598633447758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107089893875e1" y3="2.133610152758e0" z3="3.188435607776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226292052799e1" y3="2.856528992096e0" z3="2.293229700760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472268336402e1" y3="1.121977750573e-2" z3="3.547839024289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351730908215e1" y3="6.831361971452e-1" z3="1.509055395146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348984330441e1" y3="2.128051872918e0" z3="-7.190093267975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476511981420e1" y3="2.889823190198e0" z3="-3.967265137083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724195729748e1" y3="5.053247216152e-3" z3="-2.187448068366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595293375236e1" y3="7.583765337242e-1" z3="-2.042453605690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599985977968e1" y3="2.169538103554e0" z3="1.417875333228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719686780270e1" y3="2.838927180919e0" z3="2.279382281357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969130399251e1" y3="1.732916883487e-2" z3="1.194735640458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846495649912e1" y3="7.391593009564e-1" z3="8.692848130212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842512488388e1" y3="2.110615220385e0" z3="1.602571945635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963933699260e1" y3="2.855328205733e0" z3="-9.137464719730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710744849538e-2" y3="4.253678497755e0" z3="2.046456789284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231995339548e0" y3="4.966008816453e0" z3="2.052930117801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227779117445e0" y3="6.394352288662e0" z3="2.491738730526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.870077216179e-3" y3="7.095849948747e0" z3="2.328494777484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494862233082e0" y3="4.275077883063e0" z3="3.208691289760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257542037127e0" y3="4.983037491929e0" z3="2.738141489026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240034668151e0" y3="6.379811481387e0" z3="2.695716521611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473147881834e0" y3="7.108969963810e0" z3="2.875385689131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941075740525e0" y3="4.283057921133e0" z3="2.411032169516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722539219192e0" y3="4.978054232239e0" z3="3.515536501235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725576569499e0" y3="6.397400064972e0" z3="2.951829825532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927343243176e0" y3="7.070846904324e0" z3="1.263883152981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397382805502e0" y3="4.244256872175e0" z3="2.187410171163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160514623717e0" y3="4.959123753165e0" z3="2.334547396365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163143608657e0" y3="6.379683904360e0" z3="1.880532799952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384385754648e0" y3="7.054054312282e0" z3="1.055702991425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843261289448e0" y3="4.254986307477e0" z3="3.618637517163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617859532426e0" y3="4.951300828783e0" z3="3.024173756041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604321572232e0" y3="6.360919607084e0" z3="2.093618262847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837737379379e0" y3="7.059886554035e0" z3="1.538654480925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228050231076e1" y3="4.264963975012e0" z3="2.839520937051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106217381624e1" y3="4.967549867050e0" z3="3.455445702753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104786341457e1" y3="6.389048113935e0" z3="2.681022952819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229080748464e1" y3="7.114058985162e0" z3="2.757040333477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475120467210e1" y3="4.315291081758e0" z3="2.235168481125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352456709531e1" y3="4.992583762601e0" z3="2.762852927480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352749043316e1" y3="6.398487829806e0" z3="3.400679216686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476188738997e1" y3="7.100892872259e0" z3="3.265338772129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722149539050e1" y3="4.275626004319e0" z3="1.897541760099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598357920078e1" y3="4.997313541986e0" z3="2.070186051266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596899031501e1" y3="6.396869446576e0" z3="1.978867625729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717580658206e1" y3="7.141418055334e0" z3="-1.115722486665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966820550336e1" y3="4.284875661924e0" z3="1.674143386032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842870235938e1" y3="4.956141629302e0" z3="1.370112511941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846545255054e1" y3="6.384462701586e0" z3="-1.238396341283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968421333270e1" y3="7.116871927887e0" z3="1.696520922499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.725436060039e-2" y3="8.493812131672e0" z3="1.339014903829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228270444256e0" y3="9.220075546734e0" z3="1.739152532775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232337437639e0" y3="1.065309296006e1" z3="1.783658447885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.808411609574e-2" y3="1.137934663533e1" z3="8.489123245593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448154388594e0" y3="8.480813673946e0" z3="1.759311771669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222033651126e0" y3="9.187507437417e0" z3="-8.689710748713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241781006130e0" y3="1.066808775198e1" z3="-1.441689391148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490052633535e0" y3="1.136897280049e1" z3="1.962157321134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897689410272e0" y3="8.485335070241e0" z3="-2.258884578016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650330121038e0" y3="9.244920615104e0" z3="-8.142490828782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686014737257e0" y3="1.067270570882e1" z3="2.019952285256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915184755387e0" y3="1.135664752311e1" z3="2.473316750015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403000406713e0" y3="8.484998492780e0" z3="-1.624866436111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147544969962e0" y3="9.245189360064e0" z3="-2.745352923421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143440491444e0" y3="1.066422410412e1" z3="8.491442415571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.351026957817e0" y3="1.133371127549e1" z3="1.940642036111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819860477257e0" y3="8.488545515356e0" z3="-1.289262728417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606205333165e0" y3="9.234632468709e0" z3="1.085923362814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597500126311e0" y3="1.060970933758e1" z3="1.760137625242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843225104971e0" y3="1.132246419641e1" z3="2.245127550572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231183710777e1" y3="8.480658266009e0" z3="1.140199640920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110790623978e1" y3="9.230245046708e0" z3="-1.917315149199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107440612292e1" y3="1.065768555064e1" z3="9.708633587406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228417019004e1" y3="1.135345932321e1" z3="1.256502362342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479343398592e1" y3="8.514002468650e0" z3="2.171328275982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355863723069e1" y3="9.173707154528e0" z3="-9.887814319572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354611964687e1" y3="1.069174471956e1" z3="-1.768022805572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478777831869e1" y3="1.140275251916e1" z3="6.198523783578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721377317626e1" y3="8.566600021244e0" z3="1.841873243367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598430750863e1" y3="9.252920996306e0" z3="2.041185555482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599663456216e1" y3="1.068724236855e1" z3="1.143387547521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722773182434e1" y3="1.137085824285e1" z3="9.459629450401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966022156031e1" y3="8.521007821742e0" z3="2.035051113244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842311193420e1" y3="9.248436614451e0" z3="2.327994279673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842711875493e1" y3="1.067348908602e1" z3="2.382361590582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967042968469e1" y3="1.136800133126e1" z3="2.460793929974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.246270843108e-4" y3="1.275360270970e1" z3="9.751514771756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201983622929e0" y3="1.349979770141e1" z3="2.089265055767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219075022160e0" y3="1.489933709779e1" z3="1.028000991410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.859651114702e-3" y3="1.560593827096e1" z3="-2.737036887414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493824707662e0" y3="1.276186354860e1" z3="2.273839036586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265359173956e0" y3="1.344332737434e1" z3="-1.423510460772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285656337282e0" y3="1.491278673328e1" z3="-2.517298629195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490349224425e0" y3="1.562519526980e1" z3="1.482443687987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915466129816e0" y3="1.277099841279e1" z3="3.468681994615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694127910641e0" y3="1.348388176951e1" z3="3.229175190473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690446995872e0" y3="1.491346028849e1" z3="2.928300469969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920986186293e0" y3="1.561524477070e1" z3="2.752072545365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363079488326e0" y3="1.275392718758e1" z3="3.243666860080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146350120657e0" y3="1.347291327132e1" z3="3.434954136767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151709415535e0" y3="1.488500952836e1" z3="2.957847146912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380859489316e0" y3="1.555920720063e1" z3="2.005897472525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842748248831e0" y3="1.273430096783e1" z3="3.046678180446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592984232455e0" y3="1.345028605090e1" z3="3.241824643740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582195419385e0" y3="1.485059652154e1" z3="2.301989798248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812924141695e0" y3="1.556014290900e1" z3="-1.278996558102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229738869934e1" y3="1.275097056220e1" z3="2.872217895480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106863697708e1" y3="1.342034309212e1" z3="3.116368408558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109004957401e1" y3="1.482486120652e1" z3="-2.663923702619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233018504649e1" y3="1.555949834708e1" z3="1.106955760080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473696023234e1" y3="1.280278651594e1" z3="1.102949372906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353050203391e1" y3="1.347852080069e1" z3="2.214678008786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352852558950e1" y3="1.490858454048e1" z3="2.222650619096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476999031443e1" y3="1.565193597614e1" z3="2.754688811696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725736351852e1" y3="1.281036656498e1" z3="-1.256844190208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596698902989e1" y3="1.356199726367e1" z3="-5.269083681978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599703620225e1" y3="1.496942782158e1" z3="3.085419717476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722509700886e1" y3="1.563453625459e1" z3="3.051324246626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968099804103e1" y3="1.278955504290e1" z3="2.746384973775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848056215614e1" y3="1.352014292613e1" z3="2.251027608600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846545193707e1" y3="1.491435501518e1" z3="2.700001678321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969662982036e1" y3="1.561694081328e1" z3="2.014305555667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.998439215064e-3" y3="1.708002401678e1" z3="-2.145869268088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231580751137e0" y3="1.776863274302e1" z3="1.056447185702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217905672386e0" y3="1.917047667119e1" z3="1.503878025987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.416700013568e-2" y3="1.986116851179e1" z3="1.199590014690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482860710356e0" y3="1.702357923309e1" z3="1.914217296838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276317120738e0" y3="1.776199646636e1" z3="5.289879510541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265054606261e0" y3="1.914379237559e1" z3="1.102125403915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505287915661e0" y3="1.984978519729e1" z3="1.734428844449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914574094667e0" y3="1.700664581072e1" z3="1.554416449771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713690606555e0" y3="1.772934513053e1" z3="2.307372267573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721631033160e0" y3="1.914606718495e1" z3="1.821085894621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949793393765e0" y3="1.985503016802e1" z3="1.211784274049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419575819794e0" y3="1.696934884009e1" z3="-1.843075681388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131156324389e0" y3="1.772212863669e1" z3="-2.160557874976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169025309301e0" y3="1.916007132675e1" z3="-2.463771714486e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389487917396e0" y3="1.983777176170e1" z3="1.339383837303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851176929743e0" y3="1.701612072255e1" z3="2.584204844181e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649473586805e0" y3="1.772742281551e1" z3="-2.735744867283e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636478991545e0" y3="1.912280297537e1" z3="1.051862156703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860825460426e0" y3="1.983113034758e1" z3="9.412311266875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228680178129e1" y3="1.697384109834e1" z3="-2.184834073403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105646431271e1" y3="1.771056412568e1" z3="5.393563739844e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107672256499e1" y3="1.911380720877e1" z3="7.727987124827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230766806623e1" y3="1.983984665491e1" z3="9.049744830741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479442774831e1" y3="1.704363798715e1" z3="1.358921826480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357485987951e1" y3="1.774215170379e1" z3="-2.273877458021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354144508169e1" y3="1.917782034120e1" z3="-1.090033392022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475130952411e1" y3="1.987286472400e1" z3="1.562534582399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723364088532e1" y3="1.704509144486e1" z3="2.783026445507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600746711092e1" y3="1.774635243089e1" z3="1.828557749997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600375295060e1" y3="1.916256028186e1" z3="4.106116405595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721554911139e1" y3="1.983599413340e1" z3="1.777338203121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968561251299e1" y3="1.704838281830e1" z3="1.801855003227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845825699260e1" y3="1.775081722614e1" z3="2.261169267512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844630756990e1" y3="1.915213067451e1" z3="1.402429242570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966939476956e1" y3="1.987218696702e1" z3="1.420064886136e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.326963489419e-2" y3="1.638788889072e1" z3="-1.496583275770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.741670880514e0" y3="1.724847878445e1" z3="-1.445340837402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294404295465e1" y3="1.729001725366e1" z3="-1.468434471862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394270476613e0" y3="1.410976725195e1" z3="-1.443798267441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044029633354e1" y3="1.506489970436e1" z3="-1.352802375920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664923332421e1" y3="1.328171023010e1" z3="-1.335740091854e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302486405051e0" y3="9.922275745833e0" z3="-1.380887572485e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.843570210166e0" y3="8.872515292661e0" z3="-1.478760378505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356192011171e1" y3="9.893959773869e0" z3="-1.383385872611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.132189609118e0" y3="8.861971211835e0" z3="-1.408567935821e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043725557307e1" y3="8.853875086765e0" z3="-1.420927603354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782719651072e1" y3="6.779141289830e0" z3="-1.367832950615e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867012189107e0" y3="2.511374170226e0" z3="-1.383963398360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504971316049e0" y3="2.520326975643e0" z3="-1.358707833918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411858969115e1" y3="2.515676201690e0" z3="-1.331056963233e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291277738561e0" y3="1.460672970478e0" z3="-1.370648431777e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.716024841489e0" y3="1.080476135603e0" z3="-1.569844244537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276625358e1" y3="4.387674105406e-1" z3="-1.453613235030e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0131,-.0198,.0862;-1.1908,.6865,.0792;-1.1701,2.1189,-.1745;.0327,2.8796,.1051;2.5188,-.014,.1275;1.2664,.6797,-.1494;1.2779,2.1722,-.0616;2.517,2.8573,.2474;4.9563,-.0013,.1433;3.716,.705,.1482;3.6954,2.1276,.1771;4.9185,2.865,-.0566;7.385,-.0269,.0423;6.1897,.6676,.0716;6.2112,2.112,-.1698;7.4296,2.8467,.113;9.8788,-.0221,.1455;8.6405,.7071,-.2342;8.6315,2.1428,.1702;9.8548,2.8409,.3532;12.3016,-.0191,.2164;11.0656,.6861,.2599;11.0709,2.1336,.3188;12.2629,2.8565,.2293;14.7227,.0112,.0355;13.5173,.6831,.1509;13.4898,2.1281,-.0719;14.7651,2.8898,-.0397;17.242,.0051,-.2187;15.9529,.7584,-.2042;15.9999,2.1695,.1418;17.1969,2.8389,.2279;19.6913,.0173,.1195;18.465,.7392,.0869;18.4251,2.1106,.1603;19.6393,2.8553,-.0914;.0171,4.2537,.2046;-1.232,4.966,.2053;-1.2278,6.3944,.2492;-.0019,7.0958,.2328;2.4949,4.2751,.3209;1.2575,4.983,.2738;1.24,6.3798,.2696;2.4731,7.109,.2875;4.9411,4.2831,.2411;3.7225,4.9781,.3516;3.7256,6.3974,.2952;4.9273,7.0708,.1264;7.3974,4.2443,.2187;6.1605,4.9591,.2335;6.1631,6.3797,.1881;7.3844,7.0541,.1056;9.8433,4.255,.3619;8.6179,4.9513,.3024;8.6043,6.3609,.2094;9.8377,7.0599,.1539;12.2805,4.265,.284;11.0622,4.9675,.3455;11.0479,6.389,.2681;12.2908,7.1141,.2757;14.7512,4.3153,.2235;13.5246,4.9926,.2763;13.5275,6.3985,.3401;14.7619,7.1009,.3265;17.2215,4.2756,.1898;15.9836,4.9973,.207;15.969,6.3969,.1979;17.1758,7.1414,-.1116;19.6682,4.2849,.1674;18.4287,4.9561,.137;18.4655,6.3845,-.1238;19.6842,7.1169,.1697;-.0273,8.4938,.1339;-1.2283,9.2201,.1739;-1.2323,10.6531,.1784;-.0181,11.3793,.0849;2.4482,8.4808,.1759;1.222,9.1875,-.0869;1.2418,10.6681,-.1442;2.4901,11.369,.1962;4.8977,8.4853,-.2259;3.6503,9.2449,-.0814;3.686,10.6727,.202;4.9152,11.3566,.2473;7.403,8.485,-.1625;6.1475,9.2452,-.2745;6.1434,10.6642,.0849;7.351,11.3337,.1941;9.8199,8.4885,-.1289;8.6062,9.2346,.1086;8.5975,10.6097,.176;9.8432,11.3225,.2245;12.3118,8.4807,.114;11.1079,9.2302,-.1917;11.0744,10.6577,.0971;12.2842,11.3535,.1257;14.7934,8.514,.2171;13.5586,9.1737,-.0989;13.5461,10.6917,-.1768;14.7878,11.4028,.062;17.2138,8.5666,.1842;15.9843,9.2529,.2041;15.9966,10.6872,.1143;17.2277,11.3709,.0946;19.6602,8.521,.2035;18.4231,9.2484,.2328;18.4271,10.6735,.2382;19.6704,11.368,.2461;-.0005,12.7536,.0975;-1.202,13.4998,.2089;-1.2191,14.8993,.1028;-.0089,15.6059,-.2737;2.4938,12.7619,.2274;1.2654,13.4433,-.1424;1.2857,14.9128,-.2517;2.4903,15.6252,.1482;4.9155,12.771,.3469;3.6941,13.4839,.3229;3.6904,14.9135,.2928;4.921,15.6152,.2752;7.3631,12.7539,.3244;6.1464,13.4729,.3435;6.1517,14.885,.2958;7.3809,15.5592,.2006;9.8427,12.7343,.3047;8.593,13.4503,.3242;8.5822,14.8506,.2302;9.8129,15.5601,-.1279;12.2974,12.751,.2872;11.0686,13.4203,.3116;11.09,14.8249,-.0266;12.3302,15.5595,.1107;14.737,12.8028,.1103;13.5305,13.4785,.2215;13.5285,14.9086,.2223;14.77,15.6519,.2755;17.2574,12.8104,-.1257;15.967,13.562,-.0527;15.997,14.9694,.3085;17.2251,15.6345,.3051;19.681,12.7896,.2746;18.4806,13.5201,.2251;18.4655,14.9144,.27;19.6966,15.6169,.2014;.01,17.08,-.2146;-1.2316,17.7686,.1056;-1.2179,19.1705,.1504;.0242,19.8612,.12;2.4829,17.0236,.1914;1.2763,17.762,.0529;1.2651,19.1438,.1102;2.5053,19.8498,.1734;4.9146,17.0066,.1554;3.7137,17.7293,.2307;3.7216,19.1461,.1821;4.9498,19.855,.1212;7.4196,16.9693,-.1843;6.1312,17.7221,-.2161;6.169,19.1601,-.0025;7.3895,19.8378,.0134;9.8512,17.0161,.0026;8.6495,17.7274,-.0027;8.6365,19.1228,.0105;9.8608,19.8311,.0941;12.2868,16.9738,-.2185;11.0565,17.7106,.0054;11.0767,19.1138,.0773;12.3077,19.8398,.0905;14.7944,17.0436,.1359;13.5749,17.7422,-.2274;13.5414,19.1778,-.0109;14.7513,19.8729,.0156;17.2336,17.0451,.2783;16.0075,17.7464,.1829;16.0038,19.1626,.0411;17.2155,19.836,.0178;19.6856,17.0484,.1802;18.4583,17.7508,.2261;18.4463,19.1521,.1402;19.6694,19.8722,.142;-.0833,16.3879,-1.4966;6.7417,17.2485,-1.4453;12.944,17.29,-1.4684;1.3943,14.1098,-1.4438;10.4403,15.0649,-1.3528;16.6492,13.2817,-1.3357;1.3025,9.9223,-1.3809;6.8436,8.8725,-1.4788;13.5619,9.894,-1.3834;4.1322,8.862,-1.4086;10.4373,8.8539,-1.4209;17.8272,6.7791,-1.3678;-1.867,2.5114,-1.384;5.505,2.5203,-1.3587;14.1186,2.5157,-1.3311;1.2913,1.4607,-1.3706;8.716,1.0805,-1.5698;16.6128,.4388,-1.4536;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="67">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.313327639543e-2" y3="-1.983949702801e-2" z3="8.621133082872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190802045525e0" y3="6.865118297320e-1" z3="7.918794983882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170076504475e0" y3="2.118912616131e0" z3="-1.744795097359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.266886268475e-2" y3="2.879550921139e0" z3="1.051206892574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518756090832e0" y3="-1.397539957026e-2" z3="1.275038994735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266417132855e0" y3="6.797260040835e-1" z3="-1.494115621655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277935422749e0" y3="2.172198011213e0" z3="-6.157463676170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517005809340e0" y3="2.857345807451e0" z3="2.474158943149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956310064324e0" y3="-1.326204370916e-3" z3="1.433228528615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715952663956e0" y3="7.050236537763e-1" z3="1.482361816003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695422303374e0" y3="2.127629525574e0" z3="1.771351274796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918528426973e0" y3="2.864950714999e0" z3="-5.659220767688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385026772297e0" y3="-2.689639420349e-2" z3="4.228478639146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.189691325023e0" y3="6.676086148327e-1" z3="7.162051919173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.211181394484e0" y3="2.111957333238e0" z3="-1.698044234659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.429564853228e0" y3="2.846698246311e0" z3="1.130023578011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878755488486e0" y3="-2.208113631738e-2" z3="1.454808661791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640488474004e0" y3="7.070627172062e-1" z3="-2.342157289702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631473033392e0" y3="2.142778628746e0" z3="1.702480441156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854823552091e0" y3="2.840873387856e0" z3="3.531852201855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230163490942e1" y3="-1.909927988925e-2" z3="2.164442439148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106559972927e1" y3="6.861127462294e-1" z3="2.598633447758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107089893875e1" y3="2.133610152758e0" z3="3.188435607776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226292052799e1" y3="2.856528992096e0" z3="2.293229700760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472268336402e1" y3="1.121977750573e-2" z3="3.547839024289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351730908215e1" y3="6.831361971452e-1" z3="1.509055395146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348984330441e1" y3="2.128051872918e0" z3="-7.190093267975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476511981420e1" y3="2.889823190198e0" z3="-3.967265137083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724195729748e1" y3="5.053247216152e-3" z3="-2.187448068366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595293375236e1" y3="7.583765337242e-1" z3="-2.042453605690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599985977968e1" y3="2.169538103554e0" z3="1.417875333228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719686780270e1" y3="2.838927180919e0" z3="2.279382281357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969130399251e1" y3="1.732916883487e-2" z3="1.194735640458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846495649912e1" y3="7.391593009564e-1" z3="8.692848130212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842512488388e1" y3="2.110615220385e0" z3="1.602571945635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963933699260e1" y3="2.855328205733e0" z3="-9.137464719730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.710744849538e-2" y3="4.253678497755e0" z3="2.046456789284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231995339548e0" y3="4.966008816453e0" z3="2.052930117801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227779117445e0" y3="6.394352288662e0" z3="2.491738730526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.870077216179e-3" y3="7.095849948747e0" z3="2.328494777484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494862233082e0" y3="4.275077883063e0" z3="3.208691289760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257542037127e0" y3="4.983037491929e0" z3="2.738141489026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240034668151e0" y3="6.379811481387e0" z3="2.695716521611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473147881834e0" y3="7.108969963810e0" z3="2.875385689131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941075740525e0" y3="4.283057921133e0" z3="2.411032169516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722539219192e0" y3="4.978054232239e0" z3="3.515536501235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725576569499e0" y3="6.397400064972e0" z3="2.951829825532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927343243176e0" y3="7.070846904324e0" z3="1.263883152981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397382805502e0" y3="4.244256872175e0" z3="2.187410171163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160514623717e0" y3="4.959123753165e0" z3="2.334547396365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163143608657e0" y3="6.379683904360e0" z3="1.880532799952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384385754648e0" y3="7.054054312282e0" z3="1.055702991425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843261289448e0" y3="4.254986307477e0" z3="3.618637517163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617859532426e0" y3="4.951300828783e0" z3="3.024173756041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604321572232e0" y3="6.360919607084e0" z3="2.093618262847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837737379379e0" y3="7.059886554035e0" z3="1.538654480925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228050231076e1" y3="4.264963975012e0" z3="2.839520937051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106217381624e1" y3="4.967549867050e0" z3="3.455445702753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104786341457e1" y3="6.389048113935e0" z3="2.681022952819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229080748464e1" y3="7.114058985162e0" z3="2.757040333477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475120467210e1" y3="4.315291081758e0" z3="2.235168481125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352456709531e1" y3="4.992583762601e0" z3="2.762852927480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352749043316e1" y3="6.398487829806e0" z3="3.400679216686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476188738997e1" y3="7.100892872259e0" z3="3.265338772129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722149539050e1" y3="4.275626004319e0" z3="1.897541760099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598357920078e1" y3="4.997313541986e0" z3="2.070186051266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596899031501e1" y3="6.396869446576e0" z3="1.978867625729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717580658206e1" y3="7.141418055334e0" z3="-1.115722486665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966820550336e1" y3="4.284875661924e0" z3="1.674143386032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842870235938e1" y3="4.956141629302e0" z3="1.370112511941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846545255054e1" y3="6.384462701586e0" z3="-1.238396341283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968421333270e1" y3="7.116871927887e0" z3="1.696520922499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.725436060039e-2" y3="8.493812131672e0" z3="1.339014903829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228270444256e0" y3="9.220075546734e0" z3="1.739152532775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232337437639e0" y3="1.065309296006e1" z3="1.783658447885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.808411609574e-2" y3="1.137934663533e1" z3="8.489123245593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448154388594e0" y3="8.480813673946e0" z3="1.759311771669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222033651126e0" y3="9.187507437417e0" z3="-8.689710748713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241781006130e0" y3="1.066808775198e1" z3="-1.441689391148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490052633535e0" y3="1.136897280049e1" z3="1.962157321134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897689410272e0" y3="8.485335070241e0" z3="-2.258884578016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650330121038e0" y3="9.244920615104e0" z3="-8.142490828782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686014737257e0" y3="1.067270570882e1" z3="2.019952285256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915184755387e0" y3="1.135664752311e1" z3="2.473316750015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403000406713e0" y3="8.484998492780e0" z3="-1.624866436111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147544969962e0" y3="9.245189360064e0" z3="-2.745352923421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143440491444e0" y3="1.066422410412e1" z3="8.491442415571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.351026957817e0" y3="1.133371127549e1" z3="1.940642036111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819860477257e0" y3="8.488545515356e0" z3="-1.289262728417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606205333165e0" y3="9.234632468709e0" z3="1.085923362814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597500126311e0" y3="1.060970933758e1" z3="1.760137625242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843225104971e0" y3="1.132246419641e1" z3="2.245127550572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231183710777e1" y3="8.480658266009e0" z3="1.140199640920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110790623978e1" y3="9.230245046708e0" z3="-1.917315149199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107440612292e1" y3="1.065768555064e1" z3="9.708633587406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228417019004e1" y3="1.135345932321e1" z3="1.256502362342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479343398592e1" y3="8.514002468650e0" z3="2.171328275982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355863723069e1" y3="9.173707154528e0" z3="-9.887814319572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354611964687e1" y3="1.069174471956e1" z3="-1.768022805572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478777831869e1" y3="1.140275251916e1" z3="6.198523783578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721377317626e1" y3="8.566600021244e0" z3="1.841873243367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598430750863e1" y3="9.252920996306e0" z3="2.041185555482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599663456216e1" y3="1.068724236855e1" z3="1.143387547521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722773182434e1" y3="1.137085824285e1" z3="9.459629450401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966022156031e1" y3="8.521007821742e0" z3="2.035051113244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842311193420e1" y3="9.248436614451e0" z3="2.327994279673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842711875493e1" y3="1.067348908602e1" z3="2.382361590582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967042968469e1" y3="1.136800133126e1" z3="2.460793929974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.246270843108e-4" y3="1.275360270970e1" z3="9.751514771756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201983622929e0" y3="1.349979770141e1" z3="2.089265055767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219075022160e0" y3="1.489933709779e1" z3="1.028000991410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.859651114702e-3" y3="1.560593827096e1" z3="-2.737036887414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493824707662e0" y3="1.276186354860e1" z3="2.273839036586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265359173956e0" y3="1.344332737434e1" z3="-1.423510460772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285656337282e0" y3="1.491278673328e1" z3="-2.517298629195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490349224425e0" y3="1.562519526980e1" z3="1.482443687987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915466129816e0" y3="1.277099841279e1" z3="3.468681994615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694127910641e0" y3="1.348388176951e1" z3="3.229175190473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690446995872e0" y3="1.491346028849e1" z3="2.928300469969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920986186293e0" y3="1.561524477070e1" z3="2.752072545365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363079488326e0" y3="1.275392718758e1" z3="3.243666860080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146350120657e0" y3="1.347291327132e1" z3="3.434954136767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151709415535e0" y3="1.488500952836e1" z3="2.957847146912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380859489316e0" y3="1.555920720063e1" z3="2.005897472525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842748248831e0" y3="1.273430096783e1" z3="3.046678180446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592984232455e0" y3="1.345028605090e1" z3="3.241824643740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582195419385e0" y3="1.485059652154e1" z3="2.301989798248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812924141695e0" y3="1.556014290900e1" z3="-1.278996558102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229738869934e1" y3="1.275097056220e1" z3="2.872217895480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106863697708e1" y3="1.342034309212e1" z3="3.116368408558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109004957401e1" y3="1.482486120652e1" z3="-2.663923702619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233018504649e1" y3="1.555949834708e1" z3="1.106955760080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473696023234e1" y3="1.280278651594e1" z3="1.102949372906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353050203391e1" y3="1.347852080069e1" z3="2.214678008786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352852558950e1" y3="1.490858454048e1" z3="2.222650619096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476999031443e1" y3="1.565193597614e1" z3="2.754688811696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725736351852e1" y3="1.281036656498e1" z3="-1.256844190208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596698902989e1" y3="1.356199726367e1" z3="-5.269083681978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599703620225e1" y3="1.496942782158e1" z3="3.085419717476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722509700886e1" y3="1.563453625459e1" z3="3.051324246626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968099804103e1" y3="1.278955504290e1" z3="2.746384973775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848056215614e1" y3="1.352014292613e1" z3="2.251027608600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846545193707e1" y3="1.491435501518e1" z3="2.700001678321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969662982036e1" y3="1.561694081328e1" z3="2.014305555667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.998439215064e-3" y3="1.708002401678e1" z3="-2.145869268088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231580751137e0" y3="1.776863274302e1" z3="1.056447185702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217905672386e0" y3="1.917047667119e1" z3="1.503878025987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.416700013568e-2" y3="1.986116851179e1" z3="1.199590014690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482860710356e0" y3="1.702357923309e1" z3="1.914217296838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276317120738e0" y3="1.776199646636e1" z3="5.289879510541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265054606261e0" y3="1.914379237559e1" z3="1.102125403915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505287915661e0" y3="1.984978519729e1" z3="1.734428844449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914574094667e0" y3="1.700664581072e1" z3="1.554416449771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713690606555e0" y3="1.772934513053e1" z3="2.307372267573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721631033160e0" y3="1.914606718495e1" z3="1.821085894621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949793393765e0" y3="1.985503016802e1" z3="1.211784274049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419575819794e0" y3="1.696934884009e1" z3="-1.843075681388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.131156324389e0" y3="1.772212863669e1" z3="-2.160557874976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169025309301e0" y3="1.916007132675e1" z3="-2.463771714486e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389487917396e0" y3="1.983777176170e1" z3="1.339383837303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851176929743e0" y3="1.701612072255e1" z3="2.584204844181e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649473586805e0" y3="1.772742281551e1" z3="-2.735744867283e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636478991545e0" y3="1.912280297537e1" z3="1.051862156703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860825460426e0" y3="1.983113034758e1" z3="9.412311266875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228680178129e1" y3="1.697384109834e1" z3="-2.184834073403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105646431271e1" y3="1.771056412568e1" z3="5.393563739844e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107672256499e1" y3="1.911380720877e1" z3="7.727987124827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230766806623e1" y3="1.983984665491e1" z3="9.049744830741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479442774831e1" y3="1.704363798715e1" z3="1.358921826480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357485987951e1" y3="1.774215170379e1" z3="-2.273877458021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354144508169e1" y3="1.917782034120e1" z3="-1.090033392022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475130952411e1" y3="1.987286472400e1" z3="1.562534582399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723364088532e1" y3="1.704509144486e1" z3="2.783026445507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600746711092e1" y3="1.774635243089e1" z3="1.828557749997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600375295060e1" y3="1.916256028186e1" z3="4.106116405595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721554911139e1" y3="1.983599413340e1" z3="1.777338203121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968561251299e1" y3="1.704838281830e1" z3="1.801855003227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845825699260e1" y3="1.775081722614e1" z3="2.261169267512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844630756990e1" y3="1.915213067451e1" z3="1.402429242570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966939476956e1" y3="1.987218696702e1" z3="1.420064886136e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.326963489419e-2" y3="1.638788889072e1" z3="-1.496583275770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.741670880514e0" y3="1.724847878445e1" z3="-1.445340837402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294404295465e1" y3="1.729001725366e1" z3="-1.468434471862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394270476613e0" y3="1.410976725195e1" z3="-1.443798267441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044029633354e1" y3="1.506489970436e1" z3="-1.352802375920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664923332421e1" y3="1.328171023010e1" z3="-1.335740091854e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302486405051e0" y3="9.922275745833e0" z3="-1.380887572485e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.843570210166e0" y3="8.872515292661e0" z3="-1.478760378505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356192011171e1" y3="9.893959773869e0" z3="-1.383385872611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.132189609118e0" y3="8.861971211835e0" z3="-1.408567935821e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043725557307e1" y3="8.853875086765e0" z3="-1.420927603354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782719651072e1" y3="6.779141289830e0" z3="-1.367832950615e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.867012189107e0" y3="2.511374170226e0" z3="-1.383963398360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504971316049e0" y3="2.520326975643e0" z3="-1.358707833918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411858969115e1" y3="2.515676201690e0" z3="-1.331056963233e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291277738561e0" y3="1.460672970478e0" z3="-1.370648431777e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.716024841489e0" y3="1.080476135603e0" z3="-1.569844244537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276625358e1" y3="4.387674105406e-1" z3="-1.453613235030e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0131,-.0198,.0862;-1.1908,.6865,.0792;-1.1701,2.1189,-.1745;.0327,2.8796,.1051;2.5188,-.014,.1275;1.2664,.6797,-.1494;1.2779,2.1722,-.0616;2.517,2.8573,.2474;4.9563,-.0013,.1433;3.716,.705,.1482;3.6954,2.1276,.1771;4.9185,2.865,-.0566;7.385,-.0269,.0423;6.1897,.6676,.0716;6.2112,2.112,-.1698;7.4296,2.8467,.113;9.8788,-.0221,.1455;8.6405,.7071,-.2342;8.6315,2.1428,.1702;9.8548,2.8409,.3532;12.3016,-.0191,.2164;11.0656,.6861,.2599;11.0709,2.1336,.3188;12.2629,2.8565,.2293;14.7227,.0112,.0355;13.5173,.6831,.1509;13.4898,2.1281,-.0719;14.7651,2.8898,-.0397;17.242,.0051,-.2187;15.9529,.7584,-.2042;15.9999,2.1695,.1418;17.1969,2.8389,.2279;19.6913,.0173,.1195;18.465,.7392,.0869;18.4251,2.1106,.1603;19.6393,2.8553,-.0914;.0171,4.2537,.2046;-1.232,4.966,.2053;-1.2278,6.3944,.2492;-.0019,7.0958,.2328;2.4949,4.2751,.3209;1.2575,4.983,.2738;1.24,6.3798,.2696;2.4731,7.109,.2875;4.9411,4.2831,.2411;3.7225,4.9781,.3516;3.7256,6.3974,.2952;4.9273,7.0708,.1264;7.3974,4.2443,.2187;6.1605,4.9591,.2335;6.1631,6.3797,.1881;7.3844,7.0541,.1056;9.8433,4.255,.3619;8.6179,4.9513,.3024;8.6043,6.3609,.2094;9.8377,7.0599,.1539;12.2805,4.265,.284;11.0622,4.9675,.3455;11.0479,6.389,.2681;12.2908,7.1141,.2757;14.7512,4.3153,.2235;13.5246,4.9926,.2763;13.5275,6.3985,.3401;14.7619,7.1009,.3265;17.2215,4.2756,.1898;15.9836,4.9973,.207;15.969,6.3969,.1979;17.1758,7.1414,-.1116;19.6682,4.2849,.1674;18.4287,4.9561,.137;18.4655,6.3845,-.1238;19.6842,7.1169,.1697;-.0273,8.4938,.1339;-1.2283,9.2201,.1739;-1.2323,10.6531,.1784;-.0181,11.3793,.0849;2.4482,8.4808,.1759;1.222,9.1875,-.0869;1.2418,10.6681,-.1442;2.4901,11.369,.1962;4.8977,8.4853,-.2259;3.6503,9.2449,-.0814;3.686,10.6727,.202;4.9152,11.3566,.2473;7.403,8.485,-.1625;6.1475,9.2452,-.2745;6.1434,10.6642,.0849;7.351,11.3337,.1941;9.8199,8.4885,-.1289;8.6062,9.2346,.1086;8.5975,10.6097,.176;9.8432,11.3225,.2245;12.3118,8.4807,.114;11.1079,9.2302,-.1917;11.0744,10.6577,.0971;12.2842,11.3535,.1257;14.7934,8.514,.2171;13.5586,9.1737,-.0989;13.5461,10.6917,-.1768;14.7878,11.4028,.062;17.2138,8.5666,.1842;15.9843,9.2529,.2041;15.9966,10.6872,.1143;17.2277,11.3709,.0946;19.6602,8.521,.2035;18.4231,9.2484,.2328;18.4271,10.6735,.2382;19.6704,11.368,.2461;-.0005,12.7536,.0975;-1.202,13.4998,.2089;-1.2191,14.8993,.1028;-.0089,15.6059,-.2737;2.4938,12.7619,.2274;1.2654,13.4433,-.1424;1.2857,14.9128,-.2517;2.4903,15.6252,.1482;4.9155,12.771,.3469;3.6941,13.4839,.3229;3.6904,14.9135,.2928;4.921,15.6152,.2752;7.3631,12.7539,.3244;6.1464,13.4729,.3435;6.1517,14.885,.2958;7.3809,15.5592,.2006;9.8427,12.7343,.3047;8.593,13.4503,.3242;8.5822,14.8506,.2302;9.8129,15.5601,-.1279;12.2974,12.751,.2872;11.0686,13.4203,.3116;11.09,14.8249,-.0266;12.3302,15.5595,.1107;14.737,12.8028,.1103;13.5305,13.4785,.2215;13.5285,14.9086,.2223;14.77,15.6519,.2755;17.2574,12.8104,-.1257;15.967,13.562,-.0527;15.997,14.9694,.3085;17.2251,15.6345,.3051;19.681,12.7896,.2746;18.4806,13.5201,.2251;18.4655,14.9144,.27;19.6966,15.6169,.2014;.01,17.08,-.2146;-1.2316,17.7686,.1056;-1.2179,19.1705,.1504;.0242,19.8612,.12;2.4829,17.0236,.1914;1.2763,17.762,.0529;1.2651,19.1438,.1102;2.5053,19.8498,.1734;4.9146,17.0066,.1554;3.7137,17.7293,.2307;3.7216,19.1461,.1821;4.9498,19.855,.1212;7.4196,16.9693,-.1843;6.1312,17.7221,-.2161;6.169,19.1601,-.0025;7.3895,19.8378,.0134;9.8512,17.0161,.0026;8.6495,17.7274,-.0027;8.6365,19.1228,.0105;9.8608,19.8311,.0941;12.2868,16.9738,-.2185;11.0565,17.7106,.0054;11.0767,19.1138,.0773;12.3077,19.8398,.0905;14.7944,17.0436,.1359;13.5749,17.7422,-.2274;13.5414,19.1778,-.0109;14.7513,19.8729,.0156;17.2336,17.0451,.2783;16.0075,17.7464,.1829;16.0038,19.1626,.0411;17.2155,19.836,.0178;19.6856,17.0484,.1802;18.4583,17.7508,.2261;18.4463,19.1521,.1402;19.6694,19.8722,.142;-.0833,16.3879,-1.4966;6.7417,17.2485,-1.4453;12.944,17.29,-1.4684;1.3943,14.1098,-1.4438;10.4403,15.0649,-1.3528;16.6492,13.2817,-1.3357;1.3025,9.9223,-1.3809;6.8436,8.8725,-1.4788;13.5619,9.894,-1.3834;4.1322,8.862,-1.4086;10.4373,8.8539,-1.4209;17.8272,6.7791,-1.3678;-1.867,2.5114,-1.384;5.505,2.5203,-1.3587;14.1186,2.5157,-1.3311;1.2913,1.4607,-1.3706;8.716,1.0805,-1.5698;16.6128,.4388,-1.4536;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5866022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.2097121</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1676480</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.8309743</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3531803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9795923</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6019089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6786351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2207077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6418527</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.7709019</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2026989</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8866357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2412078</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1640227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1020707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7057297</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1790726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3100057</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1475866</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1583077</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3278736</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2128250</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1640512</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3401581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2644804</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1636803</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3406599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2940875</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1614248</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3418694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3162304</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1613552</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3472908</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3392709</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1615617</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3494018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3485978</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1617805</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3495654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3518252</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1617278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3471332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3512887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1619050</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3463660</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3497745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1619411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3461483</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3492716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1619403</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.345795</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.211783565405e-2 -2.075943523359e-1 -1.492987483841e-2 -2.137329365491e-2 -9.538084952356e-2 -8.486338779746e-2 -1.273448123106e-1 1.796900964439e-1 -8.970031403731e-2 1.923451398561e-2 1.386063840473e-1 -6.256085883232e-2 -5.943494423547e-2 -2.191335730453e-2 -7.006696475835e-2 2.763855887378e-1 2.235833405557e-1 2.816196342685e-2 2.713871560079e-2 -2.388623500997e-2 -2.047221604117e-1 -6.649460770226e-2 6.075378454206e-3 -7.642656549767e-2 -7.800989236587e-2 -4.481100514124e-2 -9.906562824526e-3 9.422014439568e-3 4.851291214820e-2 -7.327719540931e-2 -1.212748546387e-1 7.283233143830e-2 -2.703190139834e-2 -1.371444150368e-2 -1.458849056941e-1 -4.164358372230e-2 -1.232641220576e-1 -6.121592669586e-2 9.067360427178e-2 -4.978147889996e-2 1.102721594105e-1 -1.356105119517e-1 -8.496901509205e-2 -5.957093854523e-2 -8.942479425716e-2 -7.093758397911e-2 1.556241903647e-1 5.671780086323e-2 3.257666424618e-3 8.500800017734e-2 
-5.055213841931e-2 1.966977190414e-1 1.013536225268e-1 1.828928454011e-1 9.265966649435e-2 -2.310503788254e-1 -8.581691216616e-2 -1.575430906639e-1 -4.620912220156e-2 -1.315940120653e-1 -1.732235294460e-1 -9.044602626080e-2 1.146873147495e-1 2.637267353333e-2 3.892460058512e-2 -7.964511966790e-2 -8.130561625920e-2 -1.625636133484e-1 -1.398955432151e-2 6.378085208947e-2 7.880885795324e-2 9.044391117692e-2 -3.614677384081e-2 -4.806026935874e-2 -2.349623137600e-2 1.179649151902e-2 -3.355533638032e-2 -2.060053995688e-2 5.658150458120e-2 1.547551101707e-1 -3.147115348495e-2 -1.766754355382e-1 -2.163236867303e-2 -1.271849163891e-1 2.407917281757e-1 -1.406421708613e-1 9.596455830979e-2 -1.005331908531e-1 6.905560855580e-2 1.128680255586e-3 3.480858513611e-2 -1.183397211368e-1 -1.116922261199e-1 2.773002522884e-2 -3.216505670350e-2 -1.002156561733e-1 -3.404333453396e-2 1.608762487791e-2 -3.656413953307e-2 -5.192645628488e-2 -7.018013454151e-2 -9.761030195463e-2 -1.500896623576e-1 6.782487392368e-2 -4.959299894374e-2 
1.843015602896e-1 8.605790158085e-2 -8.066866634088e-2 -9.744716790680e-2 -1.144720996006e-1 5.134447981229e-2 5.677441040404e-2 8.690882030905e-2 4.722369480514e-2 5.597169791272e-3 9.650831398712e-3 4.234447777785e-2 1.046058819399e-1 6.545562026441e-3 1.832374483518e-1 -8.615673588191e-3 -1.150523862968e-1 3.924260956980e-2 3.291669037434e-2 -9.647089251537e-2 1.275379092269e-1 -4.932497294296e-3 5.034853646292e-2 1.331896716538e-1 -3.911231461345e-2 -6.978974363456e-3 -9.022305887791e-2 -8.323456713792e-2 4.523568368944e-2 -1.295842636160e-2 2.178499237346e-2 3.481593523953e-2 3.912346885629e-2 -1.108049994259e-2 -1.289532087290e-2 5.656622069655e-2 1.358917351953e-2 3.648580445948e-2 -4.339122163067e-2 -3.907782622017e-2 -1.960705367378e-1 1.338043180192e-2 8.308172808477e-2 -3.311263603069e-2 3.895365781082e-2 -3.601511990525e-2 7.840280359865e-3 6.250705797813e-3 6.751355556452e-2 3.967219447661e-2 -5.490611230064e-2 3.285976245259e-2 -2.216052734681e-1 3.370054655407e-2 -1.569789957029e-1 
1.108550696237e-1 6.463827530845e-2 1.035284951002e-1 1.387084884412e-1 1.068027819729e-1 1.700222037847e-2 -3.271092883678e-2 4.013355850703e-3 9.924691267920e-2 -1.844281902342e-1 2.975656550433e-2 1.231511431085e-1 1.524151129552e-1 9.305888891187e-2 -3.411577773634e-2 -2.559014303926e-2 1.084121322626e-1 5.177797866892e-2 -6.556803268781e-5 5.947051054561e-2 -5.326756310959e-2 -8.644065979352e-3 -3.590603394175e-2 1.654514132487e-1 -7.921883779568e-2 8.497476296675e-2 1.730813367232e-3 4.884626191504e-2 7.166999022037e-2 5.647294088507e-2 -2.709044158419e-2 1.855379945219e-2 -1.408797780078e-1 -4.768045117373e-3 -1.843128498394e-2 -1.442648528299e-1 -8.574707861691e-2 1.702420075779e-2 -7.084584296610e-2 6.489540953163e-2 1.147675700661e-1 -5.771987960451e-2 5.795463908578e-2 6.279012052200e-2 -2.617226993253e-2 -1.186878125374e-1 -6.724221234732e-2 1.455139412334e-1 -8.210178415514e-2 1.534682204640e-1 6.651475758084e-2 1.161202593937e-1 1.148123281466e-2 1.940487089410e-2 -3.122015047182e-2 
-6.685931801429e-2 -1.922907498762e-1 -4.128224626471e-3 9.132791739183e-2 1.781434967106e-1 8.426807022478e-2 4.211231169326e-2 -7.118553018174e-3 2.081738853418e-1 3.019187330687e-3 -4.892734790860e-2 -3.060908746949e-1 7.695434168597e-2 -6.790701327193e-3 -7.279226639228e-2 3.297948570459e-1 -1.504203439135e-1 1.625179365566e-2 -1.314828486733e-1 6.174649084833e-2 1.626797881845e-1 9.512074239805e-2 -7.796388033816e-2 1.105555061688e-1 -1.921589958778e-2 -1.264465799487e-1 -3.532835405450e-2 -1.460519842543e-1 -9.716403459399e-2 -1.141255896287e-1 -1.053520222149e-1 1.587146255659e-1 -3.860138043586e-2 -1.136215492290e-1 -1.899501351798e-2 2.121717574302e-2 9.368999132246e-2 3.249030472153e-2 2.257885813085e-2 1.149026392719e-2 3.739398325090e-2 2.013692100949e-1 1.184733085322e-1 -1.246248418842e-1 -1.420552564858e-1 2.906288829864e-2 2.092729125363e-1 1.511753373802e-1 2.062522807947e-1 2.127915963701e-1 -5.014218078866e-2 -1.796239592241e-1 -2.226272175168e-2 2.111139511668e-1 -8.183553742051e-2 
8.612960908468e-2 -1.559917932764e-1 -3.853774516806e-2 4.497062253801e-2 3.176037796172e-1 1.106932159771e-1 7.857555598662e-2 3.736583486810e-2 -1.645865799895e-1 -1.508360036710e-1 -9.298868963608e-2 -1.343001613052e-1 3.196512248687e-1 1.825564597291e-1 -5.943997255597e-2 -1.071894780388e-1 2.549712747144e-1 1.854304372818e-1 -9.010246149260e-3 1.547679124295e-1 -6.716513844497e-2 3.260382909285e-2 -9.457266005911e-2 -2.085968053563e-1 -1.436231945988e-1 -4.908073222330e-2 -7.305058805317e-2 -2.238474062784e-2 -1.736520427789e-1 -9.528863793269e-2 -6.161352235362e-2 -6.373670445903e-2 -3.148311819502e-2 2.185023578656e-2 5.293057886036e-2 -8.760753478653e-2 -2.488530420435e-1 -1.021131822912e-1 -2.072720233380e-1 1.085834056341e-1 -3.089576750460e-1 2.425012071415e-1 -1.812460692269e-1 -4.605739637655e-2 -2.173684409680e-2 1.408886144161e-1 -2.377224026314e-1 -9.030127441461e-2 -7.450284873887e-2 -4.444908465146e-2 -5.320330633746e-3 2.350158640079e-1 -1.856929759726e-2 -3.305169869003e-2 
-1.168608135543e-1 3.957040390561e-1 -9.864242345767e-2 -2.320643192720e-2 -3.584407486328e-1 7.915184455380e-2 -4.163767957989e-3 -1.884005818075e-3 -3.705759418316e-2 5.009729294026e-2 2.554856476182e-1 -1.962328682217e-1 1.794365081933e-1 1.438892635841e-1 9.777643885570e-2 -4.972463895994e-2 2.944294210329e-2 3.067452442803e-2 -4.465345447853e-2 -2.607634577531e-1 1.918211461616e-1 1.806986441737e-1 -1.091339715685e-1 -8.663798716552e-2 -6.619001384573e-2 -3.693900698388e-2 9.801693116924e-2 -9.799953243756e-2 -3.072234441095e-1 -8.921207785748e-3 -1.462519899908e-1 9.100157328587e-2 -7.665010020217e-2 4.654881777103e-2 -1.698452109104e-1 -3.973474071778e-2 2.386075440417e-1 -3.027432438881e-2 8.796538352354e-2 6.326360755773e-2 3.124294292797e-2 1.312546413768e-1 1.312774627283e-1 1.905073791439e-1 5.027010624575e-2 8.978643057739e-2 -9.422402297120e-2 -1.040286190051e-1 5.895426157737e-2 -1.243378990460e-1 5.218076276462e-2 9.743736997721e-2 4.241981729488e-2 -3.010204669430e-2 -9.633890050685e-2 
3.701572805099e-2 -6.493909918810e-2 7.816099212675e-2 -2.946340318527e-2 -1.996864755366e-1 2.409562011421e-2 -1.545580603209e-1 7.343416493471e-2 -2.851493163444e-1 -2.151300753071e-1 -7.778751756431e-2 3.891794114658e-2 1.501619221423e-1 -1.821059892810e-1 -1.595557348283e-1 3.064442511293e-1 -7.326812168178e-2 1.084104301857e-1 -7.376212554927e-2 2.973356633159e-1 -6.760065654457e-3 3.591920759117e-2 1.976792112780e-1 8.360052882639e-2 2.090604539171e-2 4.852257675451e-2 7.319426638717e-2 6.773535148006e-3 -1.227587081401e-1 1.400153150810e-1 -1.496243338808e-1 4.406906777254e-1 2.119781617244e-1 -1.623678035832e-1 -1.826993257362e-1 -6.537750484554e-2 -3.157919683933e-1 -3.405099239030e-1 -3.141007658991e-3 6.479722009973e-2 1.396691382569e-2 2.458577474821e-2 2.178648882616e-1 4.296454495227e-2 4.529552227209e-2 -2.155307506899e-1 -3.876363943734e-2 1.122394975681e-1 -2.366029157152e-3 -1.582003306460e-2 -2.239569922711e-1 -1.049291587095e-1 4.751743877130e-2 6.706215647106e-2 2.035593358740e-1 
2.100939234791e-1 -2.900254279233e-2 -2.238733726783e-1 4.135217301911e-2 9.794555046237e-2 -1.367743721401e-2 1.043085138370e-1 -1.631478964868e-1 -7.336950350280e-2 7.443851822043e-2 -2.222080035381e-1 3.670542679990e-1 -1.246366244902e-1 -1.247925318908e-1 -1.187812968065e-1 -2.385703094678e-2 1.209927501142e-1 -7.171847816204e-2 1.441867652105e-1 2.371381239057e-2 6.961606618849e-2 1.659876792961e-1 -5.297037813740e-2 2.000614769096e-1 1.779205973015e-2 1.116824188488e-1 -2.381551705167e-1 -3.419695394580e-2 -1.048748800902e-1 1.252340963654e-2 1.446200251459e-2 2.484388449891e-1 2.419819493030e-2 1.195033535866e-1 -2.530536138350e-1 1.223766923492e-2 -1.371252357027e-1 -8.005888384696e-2 -1.154726292650e-1 2.555201175922e-1 -1.757001396321e-1 6.924773339791e-2 6.480160882442e-2 -1.447936756090e-1 -4.382519615869e-2 9.822137492307e-2 -3.545013221007e-2 3.559062869466e-1 2.687502068745e-1 -2.801780957994e-2 -3.636760325191e-2 -2.651255769809e-2 -7.274546297168e-3 6.303014676030e-2 3.030524217487e-2 
2.254262569426e-2 3.166859274142e-2 8.213199097461e-2 2.646003912340e-1 6.434746754205e-2 4.466523623787e-4 -1.763826833337e-1 -3.512013618663e-2 -3.886986025797e-2 1.286997183107e-1 1.083324628006e-1 -1.473201406725e-2 1.411699928064e-1 5.976057670892e-2 1.260696716403e-1 -4.626376249352e-2 -3.465947728529e-1 1.296090112051e-1 -2.146739832125e-1 -1.462579835666e-1 -8.589689480681e-2 -1.614796375540e-1 1.235123934555e-2 2.628322210317e-2 1.319611068968e-1 3.349751996747e-2 6.441081361285e-2 -1.526851097485e-1 6.526164761202e-2 5.168520751913e-2 -8.419913898238e-3 5.228824334448e-2 5.887097316768e-2 3.078954326432e-2 -5.034506530449e-3 -1.331511815433e-2 -6.950359869150e-2 1.395918352003e-1 -4.428663528013e-3 3.244102822129e-1 1.039341430733e-1 4.305754716293e-2 -6.301547510495e-2 -1.363022686624e-1 1.049018336907e-1 -2.264623529429e-2 2.616662799701e-1 8.092151501264e-2 1.254621501359e-1 1.132987271910e-1 8.687611696822e-2 -4.386556993487e-2 5.108095001754e-3 -1.675374307122e-1 -2.900310701206e-2 
-1.213996951470e-2 -1.021054657499e-1 2.973661012707e-1 1.694352734354e-1 -2.447726891246e-1 1.353609660604e-1 -2.765834139153e-1 -2.701865550386e-1 5.567679090159e-2 1.107416390139e-1 2.050461999853e-1 -4.100012750603e-1 8.533010508164e-2 -1.458253730185e-1 -9.146397841670e-2 -8.606198228557e-2 -1.223913992898e-1 2.113138582533e-1 8.678070842024e-2 -2.616402732748e-1 -1.166456609563e-1 -9.050690237437e-3 4.533349471481e-2 9.864350083595e-2 -1.598389143410e-1 -3.413614385758e-1 4.921541885635e-2 -2.087513627544e-1 -8.501301220366e-3 -1.570892667195e-1 -3.677570590323e-2 3.570945436317e-2 2.240673721047e-2 1.128473197311e-1 5.731645525429e-3 3.680323645384e-2 1.042449047039e-1 -5.152658846716e-2 2.198214241037e-2 1.436165096651e-1 9.657127950839e-2 3.113182839903e-2 1.542082248442e-1 8.095051399951e-2 -8.002893700866e-2 4.562558054574e-1 -1.425858926526e-1 1.732852655221e-2 -1.342768933787e-1 -2.036319084317e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.153106355526e-2 -2.627820115471e-2 -2.255784174443e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.562558054574e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.270450841243e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.562558054574e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019025975626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880124521364e-1 5.123685489820e-1 4.599650606653e-1 7.595565355884e-1 4.504077779527e-1 5.101010031293e-1 1.802538444599e-1 4.937133572656e-1 4.966885384138e-2 3.436544865950e-2 4.162581183157e-3 3.028481676368e-2 4.616569499877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018709737598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919533906369e-1 5.102211840434e-1 4.638576567509e-1 7.598363408457e-1 4.527964455606e-1 4.807638504803e-1 1.831881981385e-1 5.135365117921e-1 4.604341329133e-2 2.676018437051e-2 4.832281028912e-3 3.566847298834e-2 4.925180767074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985261447118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854034509662e-1 5.889516532206e-1 3.849343069052e-1 5.858855110532e-1 3.831319177021e-1 5.500062897330e-1 2.989946759700e-1 5.186073724322e-1 5.144076961169e-2 6.254365235480e-2 5.994865601989e-2 6.001664617754e-2 5.539654497139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036285549684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084389552557e-1 5.026556626755e-1 4.590965229116e-1 7.744571376246e-1 4.839224987710e-1 5.076474141590e-1 1.768282529749e-1 4.628665913322e-1 4.958322736982e-2 3.169913590185e-2 7.969025349728e-3 2.550591001189e-2 4.561521534633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010106261261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934574885681e-1 5.115259641020e-1 4.546018037894e-1 7.566008202986e-1 4.565570041455e-1 5.087381341371e-1 1.790815387159e-1 4.881535435474e-1 4.819439358272e-2 3.320221590855e-2 4.759820711018e-3 2.838918240139e-2 4.684435135328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990526037504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894545182166e-1 5.883237645298e-1 3.876063702047e-1 5.894619861502e-1 3.905315919900e-1 5.061059994064e-1 2.920642812296e-1 5.599669435694e-1 5.686002478456e-2 5.831618614734e-2 5.968903418424e-2 6.237867719168e-2 4.976665989980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970905742760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929264259562e-1 5.881477735887e-1 3.958803456153e-1 5.756833988564e-1 3.853507886268e-1 5.118271882589e-1 2.819366391903e-1 5.627730256758e-1 5.258361245417e-2 4.954204873747e-2 6.341263386147e-2 6.210426818795e-2 4.873759375046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020337498599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887346038484e-1 5.112594560578e-1 4.578424546517e-1 7.742594205446e-1 4.620607791964e-1 4.983394321480e-1 1.816401977319e-1 4.838443144575e-1 4.774109770494e-2 3.210115209692e-2 5.328937998920e-3 2.963025200708e-2 4.755540015487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990354878200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758870822557e-1 5.195881714694e-1 4.524284607595e-1 7.555115517206e-1 4.290191802536e-1 5.021692273323e-1 1.772305283252e-1 5.142599627023e-1 4.799373489199e-2 3.254219538496e-2 2.345734530145e-3 3.461327116609e-2 4.676577740844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996313475678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742665346815e-1 5.210546998715e-1 4.409054456602e-1 7.485481018678e-1 4.498135051749e-1 5.051443580065e-1 1.825194395714e-1 5.067323856894e-1 4.655290516084e-2 3.369878896723e-2 3.032610379180e-3 3.523131628854e-2 4.881338435863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000429048396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902537595954e-1 5.159363498246e-1 4.347593847419e-1 7.325145093471e-1 4.742882144396e-1 5.157706124220e-1 1.837559193688e-1 4.868286037331e-1 4.668929592774e-2 3.527324284638e-2 6.143884118343e-3 2.907981773538e-2 4.913545429559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977728580482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927055490800e-1 5.858483681284e-1 3.894353716653e-1 5.787356786742e-1 3.905076817875e-1 5.508336413055e-1 2.885001381319e-1 5.247849598472e-1 4.941688559793e-2 5.926597480679e-2 6.437521600773e-2 5.114359410888e-2 5.217552134096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011474917956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036024699612e-1 5.161592141187e-1 4.543861725189e-1 7.373695890037e-1 4.710332748137e-1 5.069000896744e-1 1.680529848737e-1 4.934265829203e-1 4.658653589012e-2 3.276314095284e-2 5.738900917551e-3 2.741724361039e-2 4.803871870001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020277782246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927477920293e-1 5.093188509328e-1 4.625597444605e-1 7.582234566284e-1 4.538271018118e-1 4.785784267892e-1 1.869695144682e-1 5.156084233305e-1 4.497657899119e-2 2.564696346555e-2 4.713451785413e-3 3.595364529574e-2 5.115383225795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982131069678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877616192352e-1 5.900283062578e-1 3.832718683494e-1 5.873426586354e-1 3.795890193596e-1 5.506717052538e-1 2.972801068012e-1 5.179412984065e-1 5.189025747067e-2 6.228732099893e-2 5.779196063007e-2 6.047637853095e-2 5.579856974876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027212542002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025048627313e-1 5.024212862504e-1 4.375244386814e-1 7.526964866269e-1 4.692908557819e-1 5.127749400103e-1 1.972607792197e-1 4.867657380778e-1 4.852757809918e-2 3.467856639230e-2 6.860259217819e-3 2.683596306453e-2 4.907078784848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006022420724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043063227270e-1 5.164155273300e-1 4.556970168452e-1 7.332122675940e-1 4.859658898079e-1 5.015484103271e-1 1.691776232883e-1 4.806133188714e-1 4.499681924379e-2 3.248217725602e-2 7.870791450210e-3 2.608340258466e-2 4.765285339799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002063470663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.462474024754e-1 6.121576786638e-1 3.798136987160e-1 5.629947726336e-1 3.641343785746e-1 5.137600401598e-1 3.381227974192e-1 5.427252011890e-1 5.194949633996e-2 7.891646025169e-2 8.193937743573e-2 8.457715087608e-2 4.472501592843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.962469596506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837350634419e-1 5.464078019982e-1 4.899418456638e-1 6.381255842296e-1 4.385015187199e-1 4.801439032989e-1 1.887239109928e-1 5.226420699006e-1 4.749894186354e-2 2.414774533119e-2 1.901648525704e-2 3.887411002746e-2 4.471061578134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003111884078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790617889982e-1 5.161189733337e-1 4.447731513349e-1 7.592290601243e-1 4.455080148514e-1 5.068363865876e-1 1.857857300261e-1 5.015554344121e-1 4.869196852763e-2 3.279332157542e-2 3.934716151943e-3 3.101401788148e-2 4.780932027359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992335243078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772774419804e-1 5.197287743699e-1 4.471147357000e-1 7.520914211299e-1 4.396034915367e-1 5.068698434025e-1 1.751188506604e-1 5.091650577250e-1 4.790875307365e-2 3.198309425760e-2 2.023457220222e-3 3.635560459216e-2 4.709471742936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003403092262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820172751723e-1 5.148274330136e-1 4.436375802915e-1 7.629668745540e-1 4.523637536850e-1 4.953273123892e-1 1.823200084553e-1 5.054731628839e-1 4.514326201634e-2 3.155887016940e-2 2.767884810291e-3 3.466240608868e-2 5.033726873202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987069413240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775161554818e-1 5.217897797938e-1 4.415881531042e-1 7.347605310591e-1 4.483774468568e-1 5.065230750795e-1 1.797712189257e-1 5.099481900377e-1 4.579391675968e-2 3.480092919280e-2 2.437566907268e-3 3.511871886941e-2 4.864373117204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013183285338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945514971019e-1 5.087898411069e-1 4.393113741208e-1 7.617708990004e-1 4.685843514419e-1 5.117799844882e-1 1.817836012356e-1 4.860825739076e-1 4.715573245027e-2 3.247975851362e-2 5.551327633605e-3 2.734717224737e-2 4.799517209029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015186903903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971180858999e-1 5.079734836696e-1 4.464011982901e-1 7.515682772994e-1 4.643427648873e-1 5.064013004896e-1 1.854407314265e-1 4.923113256313e-1 4.778149446157e-2 3.478899035486e-2 5.413095569092e-3 2.797690324812e-2 4.766925267570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025098462334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925298252992e-1 5.091212829263e-1 4.670338745773e-1 7.736630429029e-1 4.531705456631e-1 4.757569531226e-1 1.792396189066e-1 5.127124709156e-1 4.610098464450e-2 2.599227010202e-2 4.510184818551e-3 3.568982117287e-2 4.957758728225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984353789794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906770497340e-1 5.886773182149e-1 3.871433758133e-1 5.810849779142e-1 4.002609047865e-1 5.477198032552e-1 2.893544842707e-1 5.156845481021e-1 5.007164219807e-2 6.118500648755e-2 6.182176146081e-2 5.717689303960e-2 5.349602451702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974179918997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880709316973e-1 5.916157032586e-1 3.849915054113e-1 5.804123079510e-1 3.901069078148e-1 5.519558847362e-1 2.801328493113e-1 5.284391740698e-1 5.038382608000e-2 5.864792943102e-2 6.011215315226e-2 5.678325367941e-2 5.252749240403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980963708690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919777300935e-1 5.837214848190e-1 3.795925753013e-1 5.919333111367e-1 3.956726868627e-1 5.486047674632e-1 2.907446622403e-1 5.184404012088e-1 4.980628105947e-2 6.133815123019e-2 6.127796104789e-2 5.366998958542e-2 5.418370664116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986157227714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913928359291e-1 5.857607508777e-1 3.922083595915e-1 5.748500747310e-1 3.854101586580e-1 5.436587351680e-1 3.022735125331e-1 5.231779235960e-1 5.174122568874e-2 6.090716917679e-2 6.440438352246e-2 5.787066368278e-2 5.250143455903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035941144510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062046573540e-1 5.065009241732e-1 4.805763529366e-1 7.685739670135e-1 4.732176027306e-1 4.677639823839e-1 1.749113687610e-1 4.970824440296e-1 4.656219594057e-2 2.615439018248e-2 8.698818992665e-3 3.070907892345e-2 4.898536108811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997454732658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730118291437e-1 5.197814717076e-1 4.448756496304e-1 7.513777681752e-1 4.480919820478e-1 4.988660039722e-1 1.856182318381e-1 5.067964694243e-1 4.679780062071e-2 3.436730010471e-2 2.109593134313e-3 3.746509754210e-2 4.829553531649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995799732083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758919507147e-1 5.192499620735e-1 4.471634272796e-1 7.522493279343e-1 4.322859172901e-1 5.060737519690e-1 1.798911048580e-1 5.152970589109e-1 4.787363470483e-2 3.452930924895e-2 2.223376467432e-3 3.560107734489e-2 4.746983328717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012938910886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898511573876e-1 5.125508740237e-1 4.469313595333e-1 7.459683556718e-1 4.724476703302e-1 5.125106134995e-1 1.901259825941e-1 4.780410030146e-1 4.952949758588e-2 3.488572923737e-2 6.304033491871e-3 2.818169454597e-2 4.561093997026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013092736265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880130628590e-1 5.129433433099e-1 4.465758824116e-1 7.572046068579e-1 4.669235412402e-1 5.140678634559e-1 1.860541225207e-1 4.780654634597e-1 5.005545034673e-2 3.413865153719e-2 5.762355848960e-3 2.791557292730e-2 4.537281949012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973664350358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919359382218e-1 5.875232744574e-1 3.788522058848e-1 5.792987807934e-1 3.896609576063e-1 5.533095009644e-1 2.876290228772e-1 5.273274143015e-1 5.000516810702e-2 5.986946892161e-2 6.465036765554e-2 5.162050299151e-2 5.198174757562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997667775404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796034178207e-1 5.167566787284e-1 4.531954316598e-1 7.555673436600e-1 4.423265634879e-1 5.056081227419e-1 1.811990336534e-1 4.978503452885e-1 4.908366429712e-2 3.678952570241e-2 2.377428029567e-3 3.226069046559e-2 4.504952986838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999782368739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790839423927e-1 5.166632173843e-1 4.457720592544e-1 7.640746152077e-1 4.466262790263e-1 5.002853657972e-1 1.766952176233e-1 5.066594390796e-1 4.665594172617e-2 3.287977028657e-2 2.375134182345e-3 3.443585150643e-2 4.757553527214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996764911612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756313485832e-1 5.201102925766e-1 4.397732370575e-1 7.548107586700e-1 4.488812339217e-1 5.090880810401e-1 1.754854033638e-1 5.068240406138e-1 4.696239808573e-2 3.525401782683e-2 1.605091043311e-3 3.413119221049e-2 4.820781661916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997291966676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806058832683e-1 5.166929051634e-1 4.488123982436e-1 7.613376230878e-1 4.360179531051e-1 5.050620340605e-1 1.751354460231e-1 5.096710608009e-1 4.798082129849e-2 3.516939814299e-2 1.903263649542e-3 3.224196671308e-2 4.666121311870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994611097765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830440005603e-1 5.176934782525e-1 4.482049704706e-1 7.537749384575e-1 4.458734292935e-1 5.022091768065e-1 1.692482766824e-1 5.079329068003e-1 4.678979644362e-2 3.650555420911e-2 1.737838623078e-3 3.379188991443e-2 4.780484125090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996796701755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831414657148e-1 5.154922925040e-1 4.461927845553e-1 7.650360851143e-1 4.460377759620e-1 5.095461739067e-1 1.690415812555e-1 4.993383767744e-1 4.838752003911e-2 3.457742635429e-2 1.830335453785e-3 3.245117845192e-2 4.572370566865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992912267990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826734114321e-1 5.177951660558e-1 4.426709866822e-1 7.534660338666e-1 4.481848455689e-1 5.137728224579e-1 1.680448795213e-1 5.009479853291e-1 4.874970724360e-2 3.635978985286e-2 1.632072317431e-3 3.266265107980e-2 4.595191658243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996083877630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763497916491e-1 5.179598121855e-1 4.483858580866e-1 7.517922645025e-1 4.449533726353e-1 5.072496268637e-1 1.851666190280e-1 4.986441119899e-1 4.908801094535e-2 3.548280260848e-2 2.593444719227e-3 3.232815972807e-2 4.609000268825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010005342403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903889563228e-1 5.119003834877e-1 4.687800389966e-1 7.495584385113e-1 4.396956133517e-1 4.776537580834e-1 1.859331219151e-1 5.231579670932e-1 4.645685081209e-2 2.618991778709e-2 5.761269164697e-3 3.572121381905e-2 4.880781305797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000014897780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758316110927e-1 5.184788515253e-1 4.442163658214e-1 7.634743792165e-1 4.443227313621e-1 5.049206792871e-1 1.768581979780e-1 5.068750458815e-1 4.732818578045e-2 3.356922558043e-2 1.775378000440e-3 3.472749741616e-2 4.763674883812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993626590159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766773696554e-1 5.198137331362e-1 4.470082491786e-1 7.482689795639e-1 4.420914854540e-1 5.026029507650e-1 1.819559163260e-1 5.108398911921e-1 4.718521423709e-2 3.317614418772e-2 3.085369321074e-3 3.348595750571e-2 4.743532963606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017082600890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943778298724e-1 5.071500144635e-1 4.835908639111e-1 7.535367798156e-1 4.457437431442e-1 4.614212917127e-1 1.913700470768e-1 5.180749203771e-1 4.542546381399e-2 2.601713564680e-2 6.851968348740e-3 3.502484732406e-2 4.849769538341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990051103284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751227689501e-1 5.201833955568e-1 4.427196983144e-1 7.515516272281e-1 4.378008606144e-1 5.105675058050e-1 1.777845460649e-1 5.087259570728e-1 4.788268361654e-2 3.545802918470e-2 2.856939709159e-3 3.268123268137e-2 4.671585848513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992559820302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748444441348e-1 5.213873797747e-1 4.424926781778e-1 7.492686462233e-1 4.406704600673e-1 5.073487244271e-1 1.792134312094e-1 5.130962426170e-1 4.765761589474e-2 3.262883590650e-2 2.388980574561e-3 3.360003697036e-2 4.796234432446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996329248295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.719044452950e-1 5.220599240418e-1 4.489208088307e-1 7.485927498385e-1 4.392369118966e-1 5.038645048790e-1 1.802316343677e-1 5.131885397906e-1 4.750852931196e-2 3.273109662803e-2 2.367603931168e-3 3.800274270466e-2 4.771975677955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025734494045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995517525589e-1 5.031500883840e-1 4.706514915194e-1 7.783378543399e-1 4.452618989265e-1 4.733378355138e-1 1.779009052707e-1 5.153887028081e-1 4.587825470875e-2 2.662342776428e-2 5.621664342893e-3 3.554119419482e-2 4.848942371330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993471847066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750258083122e-1 5.200122895905e-1 4.386504667129e-1 7.524041306605e-1 4.409536461796e-1 5.139634265623e-1 1.786418922614e-1 5.107059978776e-1 4.736852856485e-2 3.447946738798e-2 1.735250207021e-3 3.209286463210e-2 4.743807811691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994957610311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742096033120e-1 5.197571674063e-1 4.381995559040e-1 7.565431120205e-1 4.374836296048e-1 5.107152190591e-1 1.807229816878e-1 5.146535735715e-1 4.734238012712e-2 3.240688132648e-2 2.138992460562e-3 3.294739403152e-2 4.783711979971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999192074732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784558448796e-1 5.185173886371e-1 4.491128367873e-1 7.488077760290e-1 4.423845378046e-1 5.069032725750e-1 1.765906443918e-1 5.090695939667e-1 4.822914138121e-2 3.438915481999e-2 2.204502470250e-3 3.743335688203e-2 4.709402410765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021333967304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995510735659e-1 5.054330849972e-1 4.706849550465e-1 7.638140705720e-1 4.502747213062e-1 4.736107654337e-1 1.823573567171e-1 5.141981735485e-1 4.564032544952e-2 2.633785918574e-2 5.701668026692e-3 3.511193966626e-2 4.861797378842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994893098725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791729851046e-1 5.188401496296e-1 4.492217945497e-1 7.527484873175e-1 4.451474026313e-1 5.052154750930e-1 1.746751604013e-1 5.048629474486e-1 4.809316390093e-2 3.494588092457e-2 2.603922159370e-3 3.262373749378e-2 4.674199207041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992951994060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762813823062e-1 5.195045125124e-1 4.393048441641e-1 7.553714002973e-1 4.393410794778e-1 5.087503360432e-1 1.757450871295e-1 5.153725340006e-1 4.686123169532e-2 3.277346957544e-2 1.835328653904e-3 3.352390198521e-2 4.828688621922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992892658623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769242820187e-1 5.198150997644e-1 4.474282339268e-1 7.513256082680e-1 4.395287950336e-1 5.027815669652e-1 1.784805276163e-1 5.118029378736e-1 4.749554278690e-2 3.338242613064e-2 2.780555302494e-3 3.386708002524e-2 4.728000291098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993872463075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755449731860e-1 5.192113252069e-1 4.485649549410e-1 7.471487987593e-1 4.428549622922e-1 5.065832296985e-1 1.852620715122e-1 5.017982886083e-1 4.911099656545e-2 3.639548234239e-2 2.721314288051e-3 3.302939501764e-2 4.564667065702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010041264959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906524632839e-1 5.111556624323e-1 4.630018739886e-1 7.680101008922e-1 4.424837400792e-1 4.771314880137e-1 1.777852974891e-1 5.183585386981e-1 4.622811874738e-2 2.679154013351e-2 4.978727402768e-3 3.458261378088e-2 4.888110001712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996649867443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761687933872e-1 5.195075154593e-1 4.461965942919e-1 7.516250625537e-1 4.453526888894e-1 5.085577305600e-1 1.782391185283e-1 5.054903038266e-1 4.811974545966e-2 3.387490952039e-2 2.472073597587e-3 3.448946260444e-2 4.655586876431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994894792519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796756811301e-1 5.181340599617e-1 4.457570112399e-1 7.605057325963e-1 4.444582904340e-1 5.093284779941e-1 1.716682159208e-1 5.026138310112e-1 4.849416541446e-2 3.403682988777e-2 1.756232179957e-3 3.217686522008e-2 4.628939952843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002248860079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770691756804e-1 5.189173038634e-1 4.470648749315e-1 7.626801021250e-1 4.452267158289e-1 4.997076492361e-1 1.779047991451e-1 5.063177977963e-1 4.669672146517e-2 3.681737662088e-2 2.022053098416e-3 3.373020984076e-2 4.809408044704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000439308660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815023293582e-1 5.165888186742e-1 4.461707333269e-1 7.568313520957e-1 4.501882688608e-1 5.003910707178e-1 1.749223474978e-1 5.066248659078e-1 4.667332895540e-2 3.398262547765e-2 2.360062915489e-3 3.638065247025e-2 4.782285240193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995122462423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752575430225e-1 5.201033412620e-1 4.446259277165e-1 7.519846121033e-1 4.380549870594e-1 5.091229661701e-1 1.800987537648e-1 5.083486742719e-1 4.838207985264e-2 3.436433708710e-2 2.218836496868e-3 3.582270337150e-2 4.673770024467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009500130245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951696999074e-1 5.089977497354e-1 4.352110874079e-1 7.505863775093e-1 4.702605392314e-1 5.166772086223e-1 1.884948456736e-1 4.818693508544e-1 4.802639568372e-2 3.434204629913e-2 5.781936758489e-3 2.698954524590e-2 4.709334731632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983639084322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897965025094e-1 5.861046571069e-1 3.907330316681e-1 5.773606993012e-1 3.993650921769e-1 5.467075448364e-1 2.972031612861e-1 5.157133228058e-1 5.042702703750e-2 5.985811852533e-2 6.349659757382e-2 5.411110930759e-2 5.276222018734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015067450009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893466853695e-1 5.123698817770e-1 4.682823689869e-1 7.633548246735e-1 4.436250093791e-1 4.766688220797e-1 1.788028884935e-1 5.176278187446e-1 4.624634910048e-2 2.609332851595e-2 4.779219593951e-3 3.893433045706e-2 4.893592283801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015779579373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911948581451e-1 5.107533103051e-1 4.686624708301e-1 7.609552648842e-1 4.357243949555e-1 4.769867022856e-1 1.814679778768e-1 5.248713501508e-1 4.647202938175e-2 2.626903784650e-2 4.649671712601e-3 3.871088088528e-2 4.906163011371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980696085367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866123790162e-1 5.883608651300e-1 3.821043364816e-1 5.831775661833e-1 3.877417038908e-1 5.500785003516e-1 2.954657843639e-1 5.242281129865e-1 5.080742384393e-2 6.085648764479e-2 6.248882747497e-2 5.463536045635e-2 5.413873754330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015628430292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948784002222e-1 5.091749863150e-1 4.391395526151e-1 7.600942756319e-1 4.730131382988e-1 5.118197105176e-1 1.847474805691e-1 4.823015657278e-1 4.762056807471e-2 3.308925365810e-2 5.415548658006e-3 2.720509890905e-2 4.712885109431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010607369553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910495187800e-1 5.093512989271e-1 4.560853259706e-1 7.627986921541e-1 4.403077829664e-1 5.062524685964e-1 1.818340554725e-1 5.002583968100e-1 4.908865878670e-2 3.270819656067e-2 4.964624903731e-3 2.943825075620e-2 4.647009886851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996254247159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748054655447e-1 5.202595204707e-1 4.363228880431e-1 7.532268722090e-1 4.522912824512e-1 5.089279767874e-1 1.771921512100e-1 5.080451229230e-1 4.628581416843e-2 3.422376305559e-2 2.219758773323e-3 3.358791513487e-2 4.886571638750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995025376188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777603330593e-1 5.181672700661e-1 4.355852903980e-1 7.608872279104e-1 4.562985913695e-1 5.076932745244e-1 1.740145505674e-1 5.012275902993e-1 4.603954444239e-2 3.386880959947e-2 2.550038231908e-3 3.268701074571e-2 4.824584497417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016812635305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972421931999e-1 5.082449199903e-1 4.628609981574e-1 7.576758976212e-1 4.458313381369e-1 5.101855890431e-1 1.811689624462e-1 4.903839469290e-1 5.032907114069e-2 3.452020273248e-2 4.324513382269e-3 2.821932958956e-2 4.582567293555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023064088414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018220611391e-1 5.131927955481e-1 4.593304254879e-1 7.450030345660e-1 4.854506314817e-1 5.107983442489e-1 1.782030270174e-1 4.668093923728e-1 5.015611134584e-2 3.131901474067e-2 1.035680723729e-2 2.450027640054e-2 4.612216682749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976831845105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845770522019e-1 5.922160194055e-1 3.824494790311e-1 5.751302178365e-1 3.964955264388e-1 5.248028822850e-1 2.841604260852e-1 5.591382325430e-1 5.383922393976e-2 5.216620221977e-2 6.074620608328e-2 6.165971950742e-2 4.945065752802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995689501583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947232268525e-1 5.864755071023e-1 3.917631780727e-1 5.824296359415e-1 3.999977177799e-1 5.107186794279e-1 2.952531030698e-1 5.474558653821e-1 5.646704452260e-2 5.817719834803e-2 6.095186064026e-2 6.300361365193e-2 4.827287079154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026259090142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964746492416e-1 5.087650142318e-1 4.659015174813e-1 7.535617632678e-1 4.638847681807e-1 5.024422707838e-1 1.853482691670e-1 4.849983949286e-1 4.922447685803e-2 3.441053246018e-2 5.210281225672e-3 2.910207764255e-2 4.693507467270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984659760267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939783477719e-1 5.864053544658e-1 3.851784042320e-1 5.987264724429e-1 3.740915962802e-1 5.497878780592e-1 2.895917752675e-1 5.288122330362e-1 5.227788593893e-2 5.797969136587e-2 5.402463735812e-2 5.849210623056e-2 5.531337781758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975152358066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.806803573344e-1 5.968345105524e-1 3.714557666112e-1 5.618019074061e-1 4.008203324312e-1 5.609816838517e-1 2.944062836073e-1 5.218118338978e-1 4.828764428453e-2 6.346604940416e-2 6.893256416707e-2 5.262051721798e-2 5.305290729992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021767653353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921286553729e-1 5.089175199418e-1 4.656835589834e-1 7.651762500033e-1 4.512434362636e-1 4.781125459872e-1 1.834958473384e-1 5.133309002705e-1 4.579979547798e-2 2.600295200498e-2 5.442879756714e-3 3.636565680328e-2 5.006765514939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993390507750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745590915044e-1 5.197325831236e-1 4.505440463419e-1 7.508650169514e-1 4.399719434184e-1 5.016517981920e-1 1.828592882366e-1 5.074652533113e-1 4.779188804058e-2 3.175521268367e-2 3.086091959047e-3 3.636816546244e-2 4.674012852468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976691188262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857357016620e-1 5.916608408894e-1 3.811514208016e-1 5.652449602138e-1 4.075400600673e-1 5.534748197690e-1 2.903827686715e-1 5.213495243761e-1 4.808541786975e-2 6.087684254695e-2 6.580922346899e-2 5.211717762492e-2 5.326243030012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995592957598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928999704650e-1 5.860676381291e-1 3.869522883406e-1 5.981640610288e-1 3.778198937433e-1 5.444836276744e-1 2.929604109765e-1 5.312418753502e-1 5.151199750160e-2 6.057544786415e-2 5.887482834184e-2 5.866662193538e-2 5.537429624715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018990217875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969050276845e-1 5.063740527144e-1 4.848419260269e-1 7.548786147999e-1 4.464145945531e-1 4.594280582019e-1 1.904378159223e-1 5.185200548013e-1 4.554163317874e-2 2.526492345156e-2 6.861280846196e-3 3.540723391807e-2 4.811500177675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994965576481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795270092527e-1 5.182537618712e-1 4.465063902852e-1 7.499838915464e-1 4.412831471372e-1 5.022568808673e-1 1.802905987234e-1 5.123015564780e-1 4.710804860349e-2 3.258063192155e-2 3.043907899970e-3 3.417109073211e-2 4.765866116258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971434008300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845337671860e-1 5.931641874244e-1 3.864534839664e-1 5.753500804447e-1 3.856376353254e-1 5.499608998032e-1 2.892905716920e-1 5.288803171847e-1 4.893338354378e-2 5.931289767810e-2 6.311079818390e-2 5.332374212494e-2 5.348224374276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031645905005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971392551395e-1 5.104752064314e-1 4.427659931031e-1 7.722892302883e-1 5.065939845339e-1 5.142811283492e-1 1.751563270240e-1 4.527416450441e-1 4.883586185416e-2 3.177242097353e-2 9.346620175066e-3 2.380339981488e-2 4.644483227406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993843457014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775161354570e-1 5.184433563031e-1 4.544594709689e-1 7.421427927047e-1 4.409437209547e-1 5.066168830969e-1 1.880284571498e-1 4.991567881972e-1 4.961352221235e-2 3.592128375212e-2 3.114712111801e-3 3.261314778961e-2 4.527318631565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989511749241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764376663772e-1 5.194230024966e-1 4.480379150684e-1 7.515099524181e-1 4.388405479557e-1 5.042296943906e-1 1.783684734891e-1 5.087296470471e-1 4.786107208249e-2 3.311281693739e-2 2.823353754797e-3 3.351010296993e-2 4.662750425331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035378848808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104237403139e-1 5.026654290507e-1 4.630054071922e-1 7.651748962374e-1 4.827541893080e-1 5.039520642321e-1 1.817429673329e-1 4.648311388552e-1 4.943797740489e-2 3.035148753394e-2 9.366451191382e-3 2.600047361605e-2 4.567262653978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984018403541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.789795613519e-1 5.917481168253e-1 3.859069396741e-1 5.751759206373e-1 3.844722960388e-1 5.490839488478e-1 3.059332176709e-1 5.219743963652e-1 5.121693784850e-2 6.250383755860e-2 6.251230808534e-2 5.938478159302e-2 5.512614104379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019886571346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980022395010e-1 5.074084303638e-1 4.716591404765e-1 7.557099208343e-1 4.481923453920e-1 4.752091948590e-1 1.868794447607e-1 5.143696034852e-1 4.598443989941e-2 2.609830334102e-2 5.889110523297e-3 3.575766709501e-2 4.872673081492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017186323444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995149412658e-1 5.054335692672e-1 4.661217816417e-1 7.574944833001e-1 4.479836620681e-1 4.946753242352e-1 1.892587560944e-1 4.946666123349e-1 4.809150595864e-2 3.138652368344e-2 5.748787024481e-3 3.050442911640e-2 4.630594745373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013455099582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882435649523e-1 5.109495912259e-1 4.564439464244e-1 7.652542335450e-1 4.506914895506e-1 4.999861870949e-1 1.853367122912e-1 4.931405380593e-1 4.834405372381e-2 3.236288458393e-2 5.875658967681e-3 3.023502204205e-2 4.659121712061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978931238499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929397538575e-1 5.867744927552e-1 3.915807703539e-1 5.798860255016e-1 3.890880068534e-1 4.998301695945e-1 2.892428327378e-1 5.675899085312e-1 5.264510602685e-2 4.885766613846e-2 6.575233155800e-2 6.434975185036e-2 5.039442274025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990547043322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958071655036e-1 5.841042654908e-1 3.851680117851e-1 5.951411086988e-1 3.986960416800e-1 4.959222130425e-1 2.930743400723e-1 5.571011054445e-1 5.622663326446e-2 5.572883440255e-2 6.017867048841e-2 6.263324720922e-2 5.076540623957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007840401741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891615786168e-1 5.122968609720e-1 4.555338757298e-1 7.561776906254e-1 4.471337813706e-1 5.049374696144e-1 1.854010017524e-1 4.933086050463e-1 4.864189655185e-2 3.385638116153e-2 5.086895516227e-3 2.991843211985e-2 4.638593266419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015474410794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911999129141e-1 5.112428145912e-1 4.711961418444e-1 7.552610278471e-1 4.435002947407e-1 4.749118149768e-1 1.843761623488e-1 5.212853787725e-1 4.609907747850e-2 2.595221390295e-2 5.163526168685e-3 3.624633894046e-2 4.903970626750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998424312786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778011006889e-1 5.192207678637e-1 4.379205561384e-1 7.563478730784e-1 4.509289312229e-1 5.058360786843e-1 1.783239334599e-1 5.051011748913e-1 4.664023537571e-2 3.346046724937e-2 2.468223222523e-3 3.566467524893e-2 4.871029566130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993921105266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767713056492e-1 5.197049577925e-1 4.450600006050e-1 7.512038389941e-1 4.431704424004e-1 5.004572852819e-1 1.800073799862e-1 5.108072910471e-1 4.635844469057e-2 3.309136430285e-2 3.198846199985e-3 3.547203881243e-2 4.861790950365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016165780612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961997218172e-1 5.073643481942e-1 4.632582382223e-1 7.604042232840e-1 4.480541891004e-1 4.830239412576e-1 1.817302473430e-1 5.144437102893e-1 4.673997090136e-2 2.642252521347e-2 4.725529433761e-3 3.555153021122e-2 4.824760534398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992443022159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752829447799e-1 5.213103358818e-1 4.457896795312e-1 7.479900845411e-1 4.433078282344e-1 5.092414515718e-1 1.779844201295e-1 5.062278490399e-1 4.823239910063e-2 3.411002690687e-2 2.380866018675e-3 3.367465213307e-2 4.691048428985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993600218033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768090483167e-1 5.196377211458e-1 4.447996267416e-1 7.549763869519e-1 4.396642597905e-1 5.042896183636e-1 1.771823411464e-1 5.118486908858e-1 4.776109243664e-2 3.343097934479e-2 2.331852049584e-3 3.339108012319e-2 4.747752073606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997878451279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769657126993e-1 5.186804614616e-1 4.453769016318e-1 7.596612216090e-1 4.422100905095e-1 5.043640129809e-1 1.751457241182e-1 5.101821487514e-1 4.682591294543e-2 3.312259891178e-2 2.101296981220e-3 3.527471537846e-2 4.796765330061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997698430392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779871625689e-1 5.186072961438e-1 4.443738307352e-1 7.598926357443e-1 4.422385894563e-1 5.081113416442e-1 1.729831661814e-1 5.095828210335e-1 4.694389687920e-2 3.306739315812e-2 1.730418092537e-3 3.434877207956e-2 4.783110667515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019839125869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947187767889e-1 5.086883292510e-1 4.655539541428e-1 7.609162538062e-1 4.519142641535e-1 5.048565836942e-1 1.802603324442e-1 4.879304424995e-1 5.031204220159e-2 3.555920509285e-2 4.738087288243e-3 2.868232629269e-2 4.570852821377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991754719476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741403881153e-1 5.203326203631e-1 4.351624064473e-1 7.524643471464e-1 4.518989431388e-1 5.131532976462e-1 1.807535388561e-1 4.987609417726e-1 4.750485390650e-2 3.607522448678e-2 2.637356222555e-3 3.164564165221e-2 4.722515972257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019797165857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911039396404e-1 5.088122430824e-1 4.512709742951e-1 7.507719426652e-1 4.763316588502e-1 5.099893075031e-1 1.937249223461e-1 4.752832949404e-1 4.788854220500e-2 3.237135499991e-2 7.008774862673e-3 2.872762334791e-2 4.651258711899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992434242602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959881470655e-1 5.854150227557e-1 4.008868191239e-1 5.972359543790e-1 3.782982537121e-1 5.120114242667e-1 2.884205423401e-1 5.556344879499e-1 5.628383254409e-2 5.773785694242e-2 5.864295640259e-2 5.681726567231e-2 4.906167944804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017379424663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929388802780e-1 5.119062858241e-1 4.625446388804e-1 7.494738311668e-1 4.642009675715e-1 5.028079592600e-1 1.879323359530e-1 4.827010754723e-1 4.851363296612e-2 3.355950339515e-2 6.709477526747e-3 2.729958201792e-2 4.679125435104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982275908216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897751700084e-1 5.872582829395e-1 4.089819277815e-1 5.658728995486e-1 3.899890087005e-1 5.081747255751e-1 2.954057735893e-1 5.567784258577e-1 5.320043816314e-2 5.040228698491e-2 6.562248065641e-2 6.376697565170e-2 4.704751275961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998010454797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958326480238e-1 5.843737889598e-1 3.937689862447e-1 5.986059520020e-1 3.806288152212e-1 5.142533554397e-1 2.931190163419e-1 5.536583958102e-1 5.773706142522e-2 6.106749997467e-2 5.821251490228e-2 5.718320505741e-2 4.956921539411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019830532230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912178145228e-1 5.090980969589e-1 4.540662811804e-1 7.531697010950e-1 4.818753521130e-1 5.093993464469e-1 1.917549763424e-1 4.679411056357e-1 4.794573059747e-2 3.287623580716e-2 7.177684325501e-3 2.754794491209e-2 4.576026229287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991873664172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786041871009e-1 5.187458649384e-1 4.419734509781e-1 7.551801157984e-1 4.384519838691e-1 5.094656147162e-1 1.744254102483e-1 5.130997201252e-1 4.746451647114e-2 3.213638267726e-2 1.894556990289e-3 3.280048262241e-2 4.763137763649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990901423543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762553131489e-1 5.197686320241e-1 4.346451867671e-1 7.515245977064e-1 4.462715562329e-1 5.117065704878e-1 1.803967320747e-1 5.060679435179e-1 4.645469035845e-2 3.331712815827e-2 2.720899029747e-3 3.322959355875e-2 4.854258047761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994436872702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762611872897e-1 5.210841781700e-1 4.405668463109e-1 7.496498527459e-1 4.501503024330e-1 5.065260419656e-1 1.790061586377e-1 5.061898345072e-1 4.618811512404e-2 3.336630351041e-2 2.767293167758e-3 3.378902081366e-2 4.889173802653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994600153927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755375572546e-1 5.196086231575e-1 4.458547596161e-1 7.524527224400e-1 4.385997547927e-1 5.107894206781e-1 1.798128841175e-1 5.070646209001e-1 4.869532058208e-2 3.340585046721e-2 2.753943970839e-3 3.353988521323e-2 4.648481073729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992800582072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803219909022e-1 5.174082201745e-1 4.451381428729e-1 7.577907120017e-1 4.405823123160e-1 5.032746653322e-1 1.742204685439e-1 5.120086151783e-1 4.674438440369e-2 3.241733501555e-2 2.093965872887e-3 3.295965241485e-2 4.784011704305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995973501165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770719728541e-1 5.189312882046e-1 4.385974923891e-1 7.553383941853e-1 4.438683201663e-1 5.143842949304e-1 1.763334648265e-1 5.092684135421e-1 4.761460629960e-2 3.284079189854e-2 1.739440209844e-3 3.243963964868e-2 4.754538200959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993341966594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767721015534e-1 5.191655918127e-1 4.440603367261e-1 7.532865649750e-1 4.432755419535e-1 5.070390098845e-1 1.797980254579e-1 5.056859514246e-1 4.813474518950e-2 3.306613800953e-2 2.566863961978e-3 3.360640550862e-2 4.688469013641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017841584796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971728478562e-1 5.084758808515e-1 4.819140340469e-1 7.501939189033e-1 4.486033857802e-1 4.658815254852e-1 1.876339362378e-1 5.154098416371e-1 4.561353965802e-2 2.493049996045e-2 6.677767653976e-3 3.660757756843e-2 4.872682915672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993587530393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795503462905e-1 5.184152241011e-1 4.452596718907e-1 7.523870165244e-1 4.452575995234e-1 5.057787674183e-1 1.779070405200e-1 5.044611636813e-1 4.810519146260e-2 3.353542848121e-2 2.730545475441e-3 3.370369647352e-2 4.649583855013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995695895125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791472588099e-1 5.180657344562e-1 4.502682399387e-1 7.567628043599e-1 4.407975811322e-1 5.032426660624e-1 1.769436130189e-1 5.061393703994e-1 4.809261549785e-2 3.375545766253e-2 2.417147518650e-3 3.326071783676e-2 4.680268843195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019996168515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963104947362e-1 5.090923121798e-1 4.526949103185e-1 7.578759645661e-1 4.783157207590e-1 5.016833411334e-1 1.835281557755e-1 4.782440991248e-1 4.761042957182e-2 3.320479250750e-2 5.790911919409e-3 2.855940307764e-2 4.708563284500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986794355748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892274864375e-1 5.896216290785e-1 3.839300464236e-1 5.862590518635e-1 3.972434359288e-1 5.439973104724e-1 2.905535920619e-1 5.223134720857e-1 4.979161654943e-2 6.323319135620e-2 5.738178970747e-2 5.719803655458e-2 5.604369722828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997144165552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754331177909e-1 5.196253326283e-1 4.453942296005e-1 7.557834134617e-1 4.415941086011e-1 5.053118319266e-1 1.807440147372e-1 5.067545709507e-1 4.800720885401e-2 3.439506497797e-2 2.259879322875e-3 3.470056385941e-2 4.714082884036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012854586137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836852448522e-1 5.168075553987e-1 4.754883353704e-1 7.596288656905e-1 4.439926965753e-1 4.699542046447e-1 1.819038851574e-1 5.191969642013e-1 4.624799445984e-2 2.540222508770e-2 6.139577932120e-3 3.541075746724e-2 4.899627929976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968013361673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870937580562e-1 5.933036714053e-1 3.927334194440e-1 5.661350884373e-1 3.823637814469e-1 5.527692926788e-1 2.839735806922e-1 5.327893414205e-1 5.066732020012e-2 5.567723815888e-2 6.374774007586e-2 5.632984799099e-2 5.042928166635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035164745033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.092973910127e-1 5.027544657064e-1 4.759619954782e-1 7.690182400044e-1 4.689639832124e-1 4.710492513177e-1 1.780260549093e-1 4.992597489615e-1 4.641642285131e-2 2.620538928640e-2 8.713599189487e-3 3.039432992681e-2 4.910387317602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017253562296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910904806227e-1 5.099698896821e-1 4.393313653995e-1 7.637121423519e-1 4.583302414804e-1 5.101993851929e-1 1.797244056737e-1 4.979198365031e-1 4.794837398483e-2 3.659973103516e-2 4.224114091335e-3 3.005652351567e-2 4.814707276234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002504805915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823444003953e-1 5.153155132070e-1 4.430673077311e-1 7.629564170751e-1 4.489655660467e-1 5.044740657816e-1 1.742067333403e-1 5.040752166081e-1 4.675404400926e-2 3.500524523458e-2 1.978854274706e-3 3.570033320274e-2 4.766110900879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999830900672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754240268233e-1 5.188507287490e-1 4.436006167014e-1 7.493419987506e-1 4.508617204277e-1 5.028689893078e-1 1.849864199985e-1 5.050883276690e-1 4.729993892593e-2 3.482905643690e-2 2.537997402569e-3 3.638026595195e-2 4.776081352741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992668838899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770407620815e-1 5.198024756318e-1 4.463898264100e-1 7.509535164067e-1 4.448646527481e-1 5.083220335024e-1 1.806808163099e-1 4.991512467088e-1 4.910522002050e-2 3.357351184512e-2 2.835424535264e-3 3.410469090820e-2 4.584466179067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997479816647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864021929487e-1 5.863091551032e-1 3.840881484778e-1 5.889379511343e-1 3.958685921403e-1 5.448035947445e-1 2.995514134837e-1 5.203247698572e-1 5.002838517739e-2 6.491015912752e-2 6.244014839936e-2 5.725985045745e-2 5.655545559582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971027672467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968881518545e-1 5.845840507921e-1 3.967661115556e-1 5.775944316568e-1 3.909143661318e-1 5.471218428326e-1 2.860479737255e-1 5.180710458880e-1 5.072647408848e-2 5.522981643129e-2 6.185551343252e-2 5.464244724266e-2 5.058544683486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019718744974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871849397701e-1 5.141971517429e-1 4.852391046934e-1 7.633891116584e-1 4.459512838292e-1 4.603920861048e-1 1.811451390710e-1 5.198579315612e-1 4.573533061693e-2 2.536145207771e-2 5.879617788789e-3 3.599560602166e-2 4.938999003820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995316684082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746578631638e-1 5.201505369490e-1 4.438172683042e-1 7.491322635409e-1 4.410694649176e-1 5.090024681634e-1 1.827532019496e-1 5.095028426581e-1 4.814378349118e-2 3.373926046533e-2 2.540049528651e-3 3.386148049368e-2 4.694620045676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997710011922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793129339557e-1 5.183182640430e-1 4.400038910802e-1 7.597466915906e-1 4.443121613258e-1 5.090568090392e-1 1.749181612236e-1 5.083595821732e-1 4.735023614396e-2 3.302702121704e-2 1.774032411677e-3 3.341049852037e-2 4.811972919765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014371837438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927436047512e-1 5.110509172669e-1 4.438484608495e-1 7.532066837396e-1 4.778679583094e-1 5.120437599514e-1 1.847063438478e-1 4.784582911974e-1 4.780004415904e-2 3.344121081772e-2 5.761421587444e-3 2.675909114808e-2 4.668404981262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993449740553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769297730933e-1 5.199396760345e-1 4.468408935162e-1 7.502512881398e-1 4.381178597107e-1 5.104119714277e-1 1.786164131381e-1 5.070349444041e-1 4.887948139121e-2 3.375587399622e-2 2.636144587740e-3 3.361688679576e-2 4.641853431794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992662172724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780632766046e-1 5.194915955470e-1 4.381721646776e-1 7.498310559644e-1 4.481710090775e-1 5.078778567596e-1 1.791101286250e-1 5.074189081491e-1 4.618199199482e-2 3.358689921875e-2 2.718753228450e-3 3.321232124222e-2 4.882621163482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986143371150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890641528661e-1 5.868998293574e-1 4.089919055988e-1 5.758076876727e-1 3.891610582955e-1 5.029937903234e-1 2.927408561168e-1 5.574357716351e-1 5.396639196336e-2 5.223812609142e-2 6.559297849143e-2 6.340720028923e-2 4.784362244864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015120453735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944026217947e-1 5.103100071758e-1 4.565162571619e-1 7.518675005068e-1 4.598651918195e-1 5.090058137915e-1 1.842547456595e-1 4.871624088007e-1 4.807262240768e-2 3.268583609164e-2 6.070016435252e-3 2.811943711092e-2 4.678799497868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997801411909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737717626187e-1 5.201656760510e-1 4.431152199493e-1 7.572651189197e-1 4.384731679905e-1 5.108470040241e-1 1.770413006129e-1 5.123874027007e-1 4.774923910958e-2 3.481873307731e-2 1.646630849254e-3 3.278938704996e-2 4.773076895626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001443361013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799297881177e-1 5.161683446949e-1 4.480131805772e-1 7.640859823699e-1 4.388912283595e-1 5.081243448367e-1 1.750102387050e-1 5.060088478900e-1 4.866612576156e-2 3.587082378393e-2 1.713171467995e-3 3.281364301314e-2 4.614764143541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995975893229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738865438677e-1 5.209005800004e-1 4.386108157860e-1 7.509837956818e-1 4.515943238151e-1 5.143847707155e-1 1.798661643325e-1 4.990062159771e-1 4.817081686782e-2 3.649952071027e-2 2.528568748815e-3 3.259090444928e-2 4.695287227715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017844467543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974279162840e-1 5.063333354097e-1 4.659158761458e-1 7.668852693047e-1 4.529983933871e-1 5.032848058554e-1 1.787859279320e-1 4.839485731895e-1 4.948128297143e-2 3.401155501808e-2 5.442222755372e-3 2.834946226573e-2 4.497984702454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003722376034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808061895291e-1 5.167611598226e-1 4.506884552555e-1 7.604024154887e-1 4.392779954416e-1 5.107355875470e-1 1.738260490198e-1 5.042408275045e-1 4.972635167131e-2 3.701239095324e-2 1.740444953232e-3 3.316813295130e-2 4.533637589625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998544962729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759255571578e-1 5.190488768562e-1 4.425653823404e-1 7.624177202672e-1 4.443201740914e-1 5.069017019709e-1 1.744570307576e-1 5.086053057677e-1 4.743999022089e-2 3.508643645611e-2 1.630955422167e-3 3.249996217372e-2 4.764586924722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012205879578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949009504488e-1 5.097731630695e-1 4.461209649098e-1 7.431781566781e-1 4.770752998599e-1 5.098063304010e-1 1.899306780487e-1 4.795921138982e-1 4.726140457977e-2 3.367469831844e-2 6.686447910504e-3 2.733998233916e-2 4.686568911643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997385615007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780873929364e-1 5.185062345655e-1 4.386120839071e-1 7.593601520235e-1 4.433217152626e-1 5.113780749793e-1 1.754586606958e-1 5.085165598302e-1 4.732887341724e-2 3.324582088610e-2 1.807418278109e-3 3.360171824397e-2 4.816090998109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994676707250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759251617972e-1 5.206694506381e-1 4.413831751173e-1 7.492918067700e-1 4.435671655014e-1 5.105043400310e-1 1.753887484078e-1 5.126760389958e-1 4.731924709317e-2 3.371350985326e-2 1.845705341775e-3 3.435619813288e-2 4.803615956994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999146610246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791669534208e-1 5.169092177108e-1 4.436687427014e-1 7.609205851567e-1 4.379471343213e-1 5.083360715566e-1 1.781964595215e-1 5.102893013388e-1 4.794181059715e-2 3.308596137352e-2 2.247354400102e-3 3.357609558979e-2 4.686092255744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984520930323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935003565453e-1 5.856608501451e-1 4.018236845436e-1 5.830452862859e-1 3.874815602406e-1 5.392972777317e-1 2.913074889061e-1 5.229575152496e-1 5.022205602406e-2 5.765526092573e-2 6.224884111862e-2 5.716502550624e-2 5.215572710009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985837863606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878581519917e-1 5.852310779706e-1 3.843758096869e-1 5.854077957427e-1 4.003369686007e-1 5.484014143669e-1 2.960031412667e-1 5.150449291998e-1 4.978484550585e-2 6.364132005596e-2 6.126306804997e-2 5.411273567266e-2 5.437660549589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016012376629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962669417563e-1 5.072819627725e-1 4.626059260375e-1 7.645256464690e-1 4.459645539469e-1 4.797011046407e-1 1.798313827631e-1 5.185661805861e-1 4.644011172333e-2 2.647825145533e-2 4.547113835693e-3 3.487391281245e-2 4.892928783033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993878312658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730094319222e-1 5.205841751941e-1 4.485282692429e-1 7.510955822912e-1 4.354117878272e-1 5.073563202318e-1 1.812700431406e-1 5.105996963577e-1 4.938961437720e-2 3.289031850061e-2 2.552499414563e-3 3.443348402150e-2 4.675709013596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021403404979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979065829169e-1 5.074020068566e-1 4.508638189443e-1 7.645984765191e-1 4.560775929744e-1 4.896066802180e-1 1.771292770664e-1 5.130862304880e-1 4.651384215327e-2 2.745757541623e-2 3.282654324689e-3 3.725139503053e-2 5.022727207086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015358679270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935617589675e-1 5.094544890520e-1 4.360668155366e-1 7.646636864002e-1 4.666142420175e-1 5.177540114713e-1 1.789437300499e-1 4.855660080931e-1 4.910453718207e-2 3.370421356780e-2 3.976276166529e-3 2.889733517937e-2 4.705157558597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993830492060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782108779347e-1 5.193510624312e-1 4.478463257142e-1 7.511285127523e-1 4.391773835105e-1 5.070974129801e-1 1.777914701423e-1 5.082720342170e-1 4.830601010284e-2 3.412692431859e-2 2.453774018760e-3 3.352748032795e-2 4.654122360899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997269184209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771720065367e-1 5.187604752921e-1 4.396025143473e-1 7.570502672302e-1 4.451689648588e-1 5.114058018423e-1 1.766532084811e-1 5.081558707797e-1 4.861394061801e-2 3.263984035488e-2 2.395162505016e-3 3.201159128259e-2 4.763954007997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985400728752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857344872140e-1 5.889698500706e-1 3.914529784088e-1 5.828933334555e-1 3.832413885794e-1 5.441395187880e-1 2.974722870286e-1 5.242646153526e-1 5.122534006134e-2 6.025846348361e-2 6.446887253866e-2 5.839877484078e-2 5.288081893028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014224342347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905629100246e-1 5.111143479340e-1 4.442269323160e-1 7.561487259030e-1 4.643326682887e-1 5.105088910337e-1 1.832172318364e-1 4.911051706824e-1 4.793836049691e-2 3.344279032838e-2 4.860603037081e-3 2.913962250904e-2 4.762608795658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990946834652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746207791812e-1 5.213797875388e-1 4.385838741893e-1 7.494535916050e-1 4.450786386113e-1 5.111099103912e-1 1.790175319260e-1 5.074038295680e-1 4.792338398974e-2 3.343856637202e-2 2.332591219705e-3 3.324636097412e-2 4.735798908609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992285037161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773814495973e-1 5.182536996096e-1 4.516464796541e-1 7.543499627487e-1 4.353641353086e-1 5.002384630316e-1 1.809671784621e-1 5.118195115866e-1 4.750771589851e-2 3.170039204259e-2 3.039936491264e-3 3.331047093769e-2 4.670564179200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014331567615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942083521807e-1 5.094341923758e-1 4.470979727614e-1 7.456615002349e-1 4.707224220223e-1 5.071519548206e-1 1.906063848105e-1 4.869353988019e-1 4.720063029893e-2 3.287178769268e-2 6.772713602656e-3 2.824970441452e-2 4.741855359793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978659887336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879496621093e-1 5.853454523356e-1 3.845659283589e-1 5.840582723570e-1 3.999976741790e-1 5.473962295210e-1 2.946887375571e-1 5.154015008585e-1 4.984005277865e-2 6.143714743066e-2 6.036328598484e-2 5.407688124292e-2 5.353906262262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016059967045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919686347062e-1 5.100104869919e-1 4.619365294435e-1 7.587802988200e-1 4.451244022421e-1 4.824351661502e-1 1.810471142075e-1 5.215253849339e-1 4.641061660249e-2 2.685659336117e-2 4.519897798385e-3 3.637088758036e-2 4.907395420700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999388143394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764922828794e-1 5.183452440704e-1 4.441742596579e-1 7.625594202583e-1 4.402867740353e-1 5.066250151773e-1 1.791515356660e-1 5.059741185232e-1 4.807463529865e-2 3.384280319901e-2 2.383250937590e-3 3.457516716698e-2 4.690363652377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993463156237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752619769892e-1 5.202095616657e-1 4.411202400613e-1 7.546288430156e-1 4.422965171762e-1 5.123392327740e-1 1.759159402033e-1 5.091225680747e-1 4.785026411536e-2 3.254443825057e-2 2.001009284197e-3 3.293886701344e-2 4.723369761313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998728432094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792192999574e-1 5.176669421236e-1 4.460105343103e-1 7.569635621142e-1 4.403269866297e-1 5.052240161584e-1 1.786344760142e-1 5.107436210034e-1 4.726042449468e-2 3.269510814237e-2 2.533742302774e-3 3.362546778017e-2 4.782425106235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998955097863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783779720932e-1 5.180602016124e-1 4.541367874304e-1 7.544145529448e-1 4.405740629649e-1 4.983491644739e-1 1.775776202497e-1 5.110842628996e-1 4.722782567251e-2 3.290352153830e-2 2.818326586766e-3 3.615572943610e-2 4.727506996062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019212106645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952267917040e-1 5.076776822404e-1 4.676444739346e-1 7.648223563070e-1 4.465296490990e-1 4.760839035750e-1 1.797517144599e-1 5.197321080710e-1 4.603164823125e-2 2.641461075386e-2 4.649052448605e-3 3.562875849477e-2 4.901935732583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995097289203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765599287591e-1 5.196244437618e-1 4.361655846274e-1 7.509438144062e-1 4.471210534271e-1 5.091075664529e-1 1.798324056802e-1 5.098982225099e-1 4.641325670304e-2 3.321886357815e-2 2.684071896367e-3 3.449971767119e-2 4.902835972970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911801277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730583078788e-1 5.205433807193e-1 4.418075042866e-1 7.538505392407e-1 4.358173331974e-1 5.140236377416e-1 1.779763204368e-1 5.144941040781e-1 4.825929134769e-2 3.267153354638e-2 1.944300710777e-3 3.330455101198e-2 4.716099708050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998575246759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764120349989e-1 5.184446366750e-1 4.463772178481e-1 7.551619437309e-1 4.402437989768e-1 5.093034700902e-1 1.790226592236e-1 5.086939823151e-1 4.819603054112e-2 3.303800737036e-2 2.310670682174e-3 3.477726128303e-2 4.659353302327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996188247803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780507626705e-1 5.186338964298e-1 4.375829255148e-1 7.597024874964e-1 4.425509152861e-1 5.119323908223e-1 1.732664828582e-1 5.112640237243e-1 4.758584459702e-2 3.310803582238e-2 1.740493774739e-3 3.310475233627e-2 4.766523647005e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993296097875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206101777896e0 4.056539403709e-1 1.172151633695e0 1.131640993677e0 1.872918316922e0 1.455212027009e-1 7.902997565726e-2 -6.830234677037e-2 5.407601280684e-3 1.733349431883e-2 1.253027464787e-2 9.840855188878e-3 3.468378290090e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979105780439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191253022316e0 4.136046851861e-1 1.683541154450e0 1.132096244933e0 1.340235769795e0 -7.129143054462e-3 7.791252903240e-2 9.918156130319e-2 4.076926825139e-3 1.146761500737e-2 1.300842219660e-2 1.505107163490e-2 4.805920814309e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976626546327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191566581803e0 4.137869975472e-1 1.682935593840e0 1.128543687898e0 1.339876527645e0 -6.044757699921e-3 7.796469708544e-2 9.942128147166e-2 4.039794225815e-3 1.154574388511e-2 1.313808502609e-2 1.507240103286e-2 4.779912566423e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988774921016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201577590999e0 4.079332947731e-1 1.163830892969e0 1.136076659043e0 1.867578667224e0 1.474918211710e-1 8.067036138306e-2 -6.543464551533e-2 5.538568170363e-3 1.745767436342e-2 1.257595939830e-2 9.878323642026e-3 3.599753395727e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009299917370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.252734876676e0 3.804801892457e-1 1.706062890335e0 1.136169175897e0 1.364607193451e0 -2.188766227679e-2 6.945731514594e-2 7.598120781587e-2 3.885311300281e-3 1.079081961268e-2 1.201941821243e-2 1.434740835566e-2 4.651773598992e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981778306040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196369503049e0 4.104320127251e-1 1.679700465719e0 1.132298830791e0 1.346180340905e0 -5.791718698372e-3 7.678506146471e-2 9.749983051587e-2 4.220311585113e-3 1.135315262570e-2 1.299702874878e-2 1.485660746835e-2 4.876879139580e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989061096921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221757184887e0 3.981930197563e-1 1.167633693786e0 1.134900586743e0 1.866816074271e0 1.411059926082e-1 7.718108537501e-2 -6.568326329798e-2 5.000637684648e-3 1.679641119256e-2 1.246752734864e-2 9.297015102945e-3 3.595131463209e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993588631976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215198485082e0 4.021220686456e-1 1.664114585999e0 1.122146689004e0 1.391160906812e0 -5.857627067563e-3 7.903264249686e-2 7.730490589777e-2 3.806795919252e-3 1.152452905778e-2 1.234631315480e-2 1.567823998840e-2 5.010096987428e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976824407291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204611301551e0 4.074815788498e-1 1.177838992638e0 1.103406155591e0 1.852335827535e0 1.593937678021e-1 8.062701860196e-2 -5.779375376622e-2 5.204787534845e-3 1.679165085699e-2 1.376960611269e-2 9.350764284530e-3 3.806709698990e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994431771640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223435247372e0 3.986313311626e-1 1.654182855663e0 1.117200889475e0 1.397246666309e0 -3.292976944571e-3 8.193297543113e-2 7.585980915144e-2 4.079481431984e-3 1.168333049145e-2 1.241098712306e-2 1.575602826479e-2 5.305146708870e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981669276812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208745498947e0 4.057892738295e-1 1.694360547062e0 1.109281658239e0 1.357945744552e0 -1.041747634273e-2 7.759723826038e-2 9.052711480267e-2 3.881227193039e-3 1.129778708639e-2 1.276461383132e-2 1.522323934769e-2 4.672810003724e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977282386243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192922420745e0 4.134340554586e-1 1.690736933902e0 1.113884821451e0 1.346225708252e0 -7.541751319687e-3 7.922741458603e-2 1.000974077654e-1 3.995415929721e-3 1.145051531016e-2 1.310755929101e-2 1.503432198363e-2 4.707562888888e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976519651761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202340033367e0 4.087239634897e-1 1.690388971240e0 1.108215878145e0 1.344830915212e0 -8.684508026256e-3 7.980732605250e-2 1.022057573179e-1 4.238449446122e-3 1.130396114515e-2 1.314413335892e-2 1.508158558955e-2 4.923185422471e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968596037860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194174414824e0 4.140675082822e-1 1.682154587381e0 1.109991625129e0 1.332117202007e0 -2.374525900423e-3 8.369795098400e-2 1.056834895311e-1 4.109224716652e-3 1.146092059989e-2 1.337126764311e-2 1.521963027641e-2 4.922742385884e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004805120876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.244880643024e0 3.853305337536e-1 1.698154959630e0 1.136122818419e0 1.360380535783e0 -1.743527754612e-2 7.190990612524e-2 7.919048217360e-2 3.833824734182e-3 1.092042584822e-2 1.237815400620e-2 1.447881151601e-2 4.659303408940e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995486010238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231015840500e0 3.925244042947e-1 1.187222187007e0 1.124944442318e0 1.863268572777e0 1.406572198800e-1 7.429471445481e-2 -6.557460187721e-2 5.115483596695e-3 1.641938859211e-2 1.275931816474e-2 9.132203469836e-3 3.706837060464e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.152303596185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.405153061775e0 2.788604046748e-1 1.522005905839e0 1.168703049666e0 1.891831534857e0 -5.943301519433e-2 4.495027959181e-2 -1.340520287802e-1 2.173612178847e-3 1.231430899309e-2 1.032965411131e-2 8.150924392407e-3 1.315904080606e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966465466896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181750165431e0 4.196056261628e-1 1.678534863242e0 1.113754559612e0 1.335623925500e0 -1.600353391464e-3 8.306837521156e-2 1.065194068135e-1 4.285377103024e-3 1.162750073414e-2 1.319857119326e-2 1.522594798961e-2 4.871501294197e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.178733821405e-2" y3="-2.265456973751e-2" z3="8.282132798227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191895463722e0" y3="6.870356730040e-1" z3="7.296971173777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174001058016e0" y3="2.125233690235e0" z3="-1.775448214743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.261395562327e-2" y3="2.882363985449e0" z3="1.023001743542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521934004945e0" y3="-1.825141607684e-2" z3="1.270099193795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272456593537e0" y3="6.807342890706e-1" z3="-1.541965489878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277931319873e0" y3="2.170840305241e0" z3="-7.266326051265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516309964941e0" y3="2.857553911456e0" z3="2.447614355118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953022779698e0" y3="8.729821971772e-4" z3="1.387039317492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715338522356e0" y3="7.065529792078e-1" z3="1.443319640483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691952194625e0" y3="2.130355246899e0" z3="1.731287352164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916046306880e0" y3="2.863112303486e0" z3="-5.876628429446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381773028923e0" y3="-2.742336148140e-2" z3="4.568833525957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187276979684e0" y3="6.700092249017e-1" z3="6.233084092599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207275181121e0" y3="2.110872777937e0" z3="-1.721153514867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424019904337e0" y3="2.847133321552e0" z3="1.156969791488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879950504803e0" y3="-2.136249577894e-2" z3="1.417069989350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642357411293e0" y3="7.070252777327e-1" z3="-2.323252030820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629566323381e0" y3="2.136802062324e0" z3="1.653001792006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852679657230e0" y3="2.837261924835e0" z3="3.460704583554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230013809250e1" y3="-1.800741531595e-2" z3="2.220556421917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106543941841e1" y3="6.844684563851e-1" z3="2.581006755139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107086621758e1" y3="2.128761696512e0" z3="3.161680612559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226477046312e1" y3="2.856314763984e0" z3="2.334405123086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472084034035e1" y3="1.087403113267e-2" z3="3.366850065712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351714866871e1" y3="6.834542439046e-1" z3="1.479315801654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348862977432e1" y3="2.128837352851e0" z3="-7.619589700706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476173382693e1" y3="2.889865426853e0" z3="-4.074516134526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724498686720e1" y3="4.343981472497e-3" z3="-2.192601128064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595286290556e1" y3="7.578517337575e-1" z3="-2.102231225984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600163824481e1" y3="2.166514668705e0" z3="1.356041065550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719724844362e1" y3="2.838285860463e0" z3="2.243017543196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969294042699e1" y3="1.979548383298e-2" z3="1.185921387811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846364226194e1" y3="7.394871269374e-1" z3="8.221094514508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842358519293e1" y3="2.110391022626e0" z3="1.550847485161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964146146508e1" y3="2.856465930145e0" z3="-9.406826396767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356299390700e-2" y3="4.253195668824e0" z3="2.092647762403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233208478028e0" y3="4.968786193760e0" z3="2.096045882315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228564428520e0" y3="6.394431381100e0" z3="2.483240903178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.515391669370e-4" y3="7.096820619385e0" z3="2.423415778920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493996566994e0" y3="4.276131213811e0" z3="3.214944218365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256247794372e0" y3="4.985643508775e0" z3="2.814513021299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241356233958e0" y3="6.383874108200e0" z3="2.811034380810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475392976419e0" y3="7.107135088212e0" z3="2.842170718001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938292729849e0" y3="4.286207838003e0" z3="2.413464207531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721988842448e0" y3="4.980610547981e0" z3="3.543672555227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728864917198e0" y3="6.396245157141e0" z3="2.992001933184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929462775764e0" y3="7.068212517929e0" z3="1.232218170451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394000724182e0" y3="4.239486754998e0" z3="2.218407614570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160266220829e0" y3="4.960748467455e0" z3="2.347082522871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165737334158e0" y3="6.378705735504e0" z3="1.848686825128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385834159560e0" y3="7.055656446206e0" z3="1.062032670544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844446917945e0" y3="4.250086811446e0" z3="3.615803966637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615913647488e0" y3="4.951802381651e0" z3="3.068701562349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606128935746e0" y3="6.361653604970e0" z3="2.185169705922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840094715000e0" y3="7.055236571786e0" z3="1.543156676646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228441754457e1" y3="4.261861689243e0" z3="2.886971031064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106607195871e1" y3="4.967266227927e0" z3="3.524782546122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105039532062e1" y3="6.384283892824e0" z3="2.756139157738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229357579901e1" y3="7.113110543091e0" z3="2.804126082599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475131955977e1" y3="4.313825144047e0" z3="2.215590933934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352749422073e1" y3="4.990259173000e0" z3="2.784034558922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352866246803e1" y3="6.398676933599e0" z3="3.430971278649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476253984339e1" y3="7.102713288991e0" z3="3.299830632296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721738564707e1" y3="4.276543346216e0" z3="1.877560588871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597886825276e1" y3="4.997147205285e0" z3="2.057172643922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596694419869e1" y3="6.398843768690e0" z3="2.055975423511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717360653053e1" y3="7.145137754892e0" z3="-1.086679985191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966794996746e1" y3="4.280546896034e0" z3="1.641794318355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843138854831e1" y3="4.953189547641e0" z3="1.448041722714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846473966088e1" y3="6.384877486559e0" z3="-1.235407449305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968180424713e1" y3="7.117650944039e0" z3="1.673205703328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.883687974346e-2" y3="8.495312115155e0" z3="1.429051021318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224277203223e0" y3="9.222072049594e0" z3="1.750429108821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233656116720e0" y3="1.065722502176e1" z3="1.776984627021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.930775014458e-2" y3="1.137378993287e1" z3="8.666094315333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445600037143e0" y3="8.476451828147e0" z3="1.799435449624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222389643398e0" y3="9.186890795763e0" z3="-9.158469556509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245359097261e0" y3="1.066789050351e1" z3="-1.395168695534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492405246915e0" y3="1.137328036101e1" z3="1.926658876704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.891547626398e0" y3="8.483438291115e0" z3="-2.424627014636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645319560612e0" y3="9.241374404922e0" z3="-8.939066012363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690234544688e0" y3="1.067390131783e1" z3="1.949109357621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916811907448e0" y3="1.135789572836e1" z3="2.509860990140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402112503689e0" y3="8.488261808155e0" z3="-1.643107791850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143209420507e0" y3="9.252791999177e0" z3="-2.768507313207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143813758659e0" y3="1.066238919410e1" z3="9.240654522941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.358482997303e0" y3="1.133619488421e1" z3="2.048807938534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825584732056e0" y3="8.484245339909e0" z3="-1.389071047867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609419761492e0" y3="9.238610224946e0" z3="1.027024687265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606258035371e0" y3="1.060796524707e1" z3="1.729413656707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848323968453e0" y3="1.133045005458e1" z3="2.289312163894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231631729849e1" y3="8.479500127885e0" z3="1.068577767003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110922924705e1" y3="9.226662984955e0" z3="-2.005176557153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108425146127e1" y3="1.066162085002e1" z3="9.491744866314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228577178968e1" y3="1.136146958161e1" z3="1.384953361140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479440190688e1" y3="8.519426778766e0" z3="2.142388803093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356046406688e1" y3="9.171639578242e0" z3="-1.107776515274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354434289782e1" y3="1.069455334683e1" z3="-1.837803461002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478673205668e1" y3="1.139700900709e1" z3="5.327772433089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721144352275e1" y3="8.568256611580e0" z3="1.834261216340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598585234183e1" y3="9.255989953820e0" z3="1.977851205774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599332584042e1" y3="1.068364144186e1" z3="1.013934331196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722913091687e1" y3="1.136131480827e1" z3="9.967232239467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965692464787e1" y3="8.520443466252e0" z3="2.007554937661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842529812375e1" y3="9.242803457238e0" z3="2.291093978477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842431541220e1" y3="1.067137249113e1" z3="2.358326707820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967294784304e1" y3="1.136757569813e1" z3="2.455373339585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.932378722648e-3" y3="1.275884013433e1" z3="9.692985314430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205904745582e0" y3="1.349399350285e1" z3="2.145800600851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222147010316e0" y3="1.489678097536e1" z3="9.788267354066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.095791264379e-2" y3="1.561193464232e1" z3="-2.837125102127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496107857522e0" y3="1.276488841636e1" z3="2.333204322761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264361749161e0" y3="1.344434284555e1" z3="-1.522817237114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287383427873e0" y3="1.490940193210e1" z3="-2.591069063849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494551199383e0" y3="1.562497087681e1" z3="1.392640376628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914026671187e0" y3="1.277064003494e1" z3="3.522798277168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689711420501e0" y3="1.347783265110e1" z3="3.246177480892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683847805151e0" y3="1.491047686481e1" z3="2.880589604468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918351307805e0" y3="1.560981669746e1" z3="2.728074701532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371813094811e0" y3="1.275621036224e1" z3="3.309050697870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148078022608e0" y3="1.347234688230e1" z3="3.533680141076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156185270813e0" y3="1.488799301083e1" z3="3.014345384411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387468280757e0" y3="1.555599690505e1" z3="1.942733465904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845696828390e0" y3="1.273663389849e1" z3="3.137827298061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600025548907e0" y3="1.345477871809e1" z3="3.229130006843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585607534070e0" y3="1.485323231005e1" z3="2.213511482267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813718804823e0" y3="1.556854762631e1" z3="-1.302776265066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229419358542e1" y3="1.275260376664e1" z3="3.012395829986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106397636063e1" y3="1.342126279830e1" z3="3.082774542962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109682855207e1" y3="1.483085128936e1" z3="-3.185377788609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232819424508e1" y3="1.556519836237e1" z3="1.009543486668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473584909994e1" y3="1.279703330924e1" z3="1.240489008100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352682000446e1" y3="1.347803222330e1" z3="2.307118973741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352831379590e1" y3="1.490777532615e1" z3="2.197426472947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477030928129e1" y3="1.565036098802e1" z3="2.781081575457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726177251615e1" y3="1.279813476299e1" z3="-1.184496964448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597391043444e1" y3="1.354603006657e1" z3="-4.658303963270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599660795651e1" y3="1.495804794161e1" z3="2.928628165339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722283353523e1" y3="1.563613059839e1" z3="3.091814830057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967617401410e1" y3="1.279512180879e1" z3="2.791719110268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847504294697e1" y3="1.351492276704e1" z3="2.236879847108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846554254583e1" y3="1.491463397514e1" z3="2.718605346424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969202084326e1" y3="1.561529425034e1" z3="2.029011901956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365915314627e-2" y3="1.708675459393e1" z3="-2.064277903030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228982862073e0" y3="1.776455689054e1" z3="1.077253999097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215024100866e0" y3="1.917028577413e1" z3="1.575831981969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.240342837832e-2" y3="1.985948633281e1" z3="1.254497832837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477933164474e0" y3="1.702943643168e1" z3="1.803448917809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275030274952e0" y3="1.776166568919e1" z3="5.423773434215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270081468094e0" y3="1.914234890156e1" z3="1.193683351640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507721177000e0" y3="1.984871890922e1" z3="1.827010055196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909377607990e0" y3="1.701022783380e1" z3="1.550565363448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712371640227e0" y3="1.772519116495e1" z3="2.289133158721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719436697985e0" y3="1.914482933625e1" z3="1.859866424932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953342735703e0" y3="1.985696408911e1" z3="1.287694336051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407616173330e0" y3="1.696797130099e1" z3="-1.930853247437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124083241352e0" y3="1.772118424383e1" z3="-2.080664639358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166025636231e0" y3="1.916167129272e1" z3="5.137409555223e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386999377738e0" y3="1.983779336412e1" z3="2.413554454742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849172929396e0" y3="1.702973971653e1" z3="1.997308634934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644724498946e0" y3="1.772838562811e1" z3="-5.839387051126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635817821907e0" y3="1.912535750772e1" z3="1.343131612125e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863403185582e0" y3="1.983275122419e1" z3="9.538399419275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228724191455e1" y3="1.697598354919e1" z3="-2.268586225002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105420287240e1" y3="1.771429056799e1" z3="1.166175169190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108190801207e1" y3="1.911824793985e1" z3="7.909891696045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231279213667e1" y3="1.984293579763e1" z3="1.022715344725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338447912e1" y3="1.703956151213e1" z3="1.428169647111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356807277146e1" y3="1.774019117224e1" z3="-2.295534579200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353837604535e1" y3="1.917783781168e1" z3="-6.675980648023e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475253513185e1" y3="1.987319199630e1" z3="2.011917601292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722913833671e1" y3="1.704799040342e1" z3="2.812062921632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600705554076e1" y3="1.775025701467e1" z3="1.840757846632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600346482939e1" y3="1.916245768340e1" z3="3.888438665326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721419339352e1" y3="1.983716315120e1" z3="1.870067706085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969110182438e1" y3="1.705158070607e1" z3="1.834745089424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845732461776e1" y3="1.775029132374e1" z3="2.343917758356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844760819431e1" y3="1.915796187651e1" z3="1.458136220943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967259358842e1" y3="1.987761082848e1" z3="1.464221165890e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.147866320072e-2" y3="1.638687251774e1" z3="-1.499654333965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.733612382348e0" y3="1.724538519971e1" z3="-1.450909433467e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295868116606e1" y3="1.729347981355e1" z3="-1.483985816710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407398445336e0" y3="1.409534720732e1" z3="-1.436189189074e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044796341226e1" y3="1.508514272527e1" z3="-1.350957797128e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664075540649e1" y3="1.324791706351e1" z3="-1.339137200095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300500703890e0" y3="9.917501027016e0" z3="-1.383318075647e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.853763827406e0" y3="8.881482058718e0" z3="-1.483373407658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355593394604e1" y3="9.895181910677e0" z3="-1.384157191526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.130949418706e0" y3="8.847039162788e0" z3="-1.416884234168e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043983429315e1" y3="8.840026881813e0" z3="-1.428975250065e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781755332654e1" y3="6.773820613502e0" z3="-1.362704014085e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.865898803521e0" y3="2.516979574467e0" z3="-1.388486236445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505068659164e0" y3="2.525440381968e0" z3="-1.362175220042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411457908097e1" y3="2.523636586288e0" z3="-1.325782316593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292373692607e0" y3="1.467048578588e0" z3="-1.365768455249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709457555687e0" y3="1.105660651167e0" z3="-1.570639129710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276942618e1" y3="4.264026038740e-1" z3="-1.457444893500e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0118,-.0227,.0828;-1.1919,.687,.073;-1.174,2.1252,-.1775;.0326,2.8824,.1023;2.5219,-.0183,.127;1.2725,.6807,-.1542;1.2779,2.1708,-.0727;2.5163,2.8576,.2448;4.953,.0009,.1387;3.7153,.7066,.1443;3.692,2.1304,.1731;4.916,2.8631,-.0588;7.3818,-.0274,.0457;6.1873,.67,.0623;6.2073,2.1109,-.1721;7.424,2.8471,.1157;9.88,-.0214,.1417;8.6424,.707,-.2323;8.6296,2.1368,.1653;9.8527,2.8373,.3461;12.3001,-.018,.2221;11.0654,.6845,.2581;11.0709,2.1288,.3162;12.2648,2.8563,.2334;14.7208,.0109,.0337;13.5171,.6835,.1479;13.4886,2.1288,-.0762;14.7617,2.8899,-.0407;17.245,.0043,-.2193;15.9529,.7579,-.2102;16.0016,2.1665,.1356;17.1972,2.8383,.2243;19.6929,.0198,.1186;18.4636,.7395,.0822;18.4236,2.1104,.1551;19.6415,2.8565,-.0941;.0136,4.2532,.2093;-1.2332,4.9688,.2096;-1.2286,6.3944,.2483;-.0006,7.0968,.2423;2.494,4.2761,.3215;1.2562,4.9856,.2815;1.2414,6.3839,.2811;2.4754,7.1071,.2842;4.9383,4.2862,.2413;3.722,4.9806,.3544;3.7289,6.3962,.2992;4.9295,7.0682,.1232;7.394,4.2395,.2218;6.1603,4.9607,.2347;6.1657,6.3787,.1849;7.3858,7.0557,.1062;9.8444,4.2501,.3616;8.6159,4.9518,.3069;8.6061,6.3617,.2185;9.8401,7.0552,.1543;12.2844,4.2619,.2887;11.0661,4.9673,.3525;11.0504,6.3843,.2756;12.2936,7.1131,.2804;14.7513,4.3138,.2216;13.5275,4.9903,.2784;13.5287,6.3987,.3431;14.7625,7.1027,.33;17.2174,4.2765,.1878;15.9789,4.9971,.2057;15.9669,6.3988,.2056;17.1736,7.1451,-.1087;19.6679,4.2805,.1642;18.4314,4.9532,.1448;18.4647,6.3849,-.1235;19.6818,7.1177,.1673;-.0288,8.4953,.1429;-1.2243,9.2221,.175;-1.2337,10.6572,.1777;-.0193,11.3738,.0867;2.4456,8.4765,.1799;1.2224,9.1869,-.0916;1.2454,10.6679,-.1395;2.4924,11.3733,.1927;4.8915,8.4834,-.2425;3.6453,9.2414,-.0894;3.6902,10.6739,.1949;4.9168,11.3579,.251;7.4021,8.4883,-.1643;6.1432,9.2528,-.2769;6.1438,10.6624,.0924;7.3585,11.3362,.2049;9.8256,8.4842,-.1389;8.6094,9.2386,.1027;8.6063,10.608,.1729;9.8483,11.3305,.2289;12.3163,8.4795,.1069;11.1092,9.2267,-.2005;11.0843,10.6616,.0949;12.2858,11.3615,.1385;14.7944,8.5194,.2142;13.5605,9.1716,-.1108;13.5443,10.6946,-.1838;14.7867,11.397,.0533;17.2114,8.5683,.1834;15.9859,9.256,.1978;15.9933,10.6836,.1014;17.2291,11.3613,.0997;19.6569,8.5204,.2008;18.4253,9.2428,.2291;18.4243,10.6714,.2358;19.6729,11.3676,.2455;-.0059,12.7588,.0969;-1.2059,13.494,.2146;-1.2221,14.8968,.0979;-.011,15.6119,-.2837;2.4961,12.7649,.2333;1.2644,13.4443,-.1523;1.2874,14.9094,-.2591;2.4946,15.625,.1393;4.914,12.7706,.3523;3.6897,13.4778,.3246;3.6838,14.9105,.2881;4.9184,15.6098,.2728;7.3718,12.7562,.3309;6.1481,13.4723,.3534;6.1562,14.888,.3014;7.3875,15.556,.1943;9.8457,12.7366,.3138;8.6,13.4548,.3229;8.5856,14.8532,.2214;9.8137,15.5685,-.1303;12.2942,12.7526,.3012;11.064,13.4213,.3083;11.0968,14.8309,-.0319;12.3282,15.5652,.101;14.7358,12.797,.124;13.5268,13.478,.2307;13.5283,14.9078,.2197;14.7703,15.6504,.2781;17.2618,12.7981,-.1184;15.9739,13.546,-.0466;15.9966,14.958,.2929;17.2228,15.6361,.3092;19.6762,12.7951,.2792;18.475,13.5149,.2237;18.4655,14.9146,.2719;19.692,15.6153,.2029;.0137,17.0868,-.2064;-1.229,17.7646,.1077;-1.215,19.1703,.1576;.0224,19.8595,.1254;2.4779,17.0294,.1803;1.275,17.7617,.0542;1.2701,19.1423,.1194;2.5077,19.8487,.1827;4.9094,17.0102,.1551;3.7124,17.7252,.2289;3.7194,19.1448,.186;4.9533,19.857,.1288;7.4076,16.968,-.1931;6.1241,17.7212,-.2081;6.166,19.1617,.0051;7.387,19.8378,.0241;9.8492,17.0297,.02;8.6447,17.7284,-.0058;8.6358,19.1254,.0134;9.8634,19.8328,.0954;12.2872,16.976,-.2269;11.0542,17.7143,.0012;11.0819,19.1182,.0791;12.3128,19.8429,.1023;14.7934,17.0396,.1428;13.5681,17.7402,-.2296;13.5384,19.1778,-.0067;14.7525,19.8732,.0201;17.2291,17.048,.2812;16.0071,17.7503,.1841;16.0035,19.1625,.0389;17.2142,19.8372,.0187;19.6911,17.0516,.1835;18.4573,17.7503,.2344;18.4476,19.158,.1458;19.6726,19.8776,.1464;-.0815,16.3869,-1.4997;6.7336,17.2454,-1.4509;12.9587,17.2935,-1.484;1.4074,14.0953,-1.4362;10.448,15.0851,-1.351;16.6408,13.2479,-1.3391;1.3005,9.9175,-1.3833;6.8538,8.8815,-1.4834;13.5559,9.8952,-1.3842;4.1309,8.847,-1.4169;10.4398,8.84,-1.429;17.8176,6.7738,-1.3627;-1.8659,2.517,-1.3885;5.5051,2.5254,-1.3622;14.1146,2.5236,-1.3258;1.2924,1.467,-1.3658;8.7095,1.1057,-1.5706;16.6128,.4264,-1.4574;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="68">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.178733821405e-2" y3="-2.265456973751e-2" z3="8.282132798227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191895463722e0" y3="6.870356730040e-1" z3="7.296971173777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174001058016e0" y3="2.125233690235e0" z3="-1.775448214743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.261395562327e-2" y3="2.882363985449e0" z3="1.023001743542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521934004945e0" y3="-1.825141607684e-2" z3="1.270099193795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272456593537e0" y3="6.807342890706e-1" z3="-1.541965489878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277931319873e0" y3="2.170840305241e0" z3="-7.266326051265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516309964941e0" y3="2.857553911456e0" z3="2.447614355118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953022779698e0" y3="8.729821971772e-4" z3="1.387039317492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715338522356e0" y3="7.065529792078e-1" z3="1.443319640483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691952194625e0" y3="2.130355246899e0" z3="1.731287352164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916046306880e0" y3="2.863112303486e0" z3="-5.876628429446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381773028923e0" y3="-2.742336148140e-2" z3="4.568833525957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187276979684e0" y3="6.700092249017e-1" z3="6.233084092599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207275181121e0" y3="2.110872777937e0" z3="-1.721153514867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424019904337e0" y3="2.847133321552e0" z3="1.156969791488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879950504803e0" y3="-2.136249577894e-2" z3="1.417069989350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642357411293e0" y3="7.070252777327e-1" z3="-2.323252030820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629566323381e0" y3="2.136802062324e0" z3="1.653001792006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852679657230e0" y3="2.837261924835e0" z3="3.460704583554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230013809250e1" y3="-1.800741531595e-2" z3="2.220556421917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106543941841e1" y3="6.844684563851e-1" z3="2.581006755139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107086621758e1" y3="2.128761696512e0" z3="3.161680612559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226477046312e1" y3="2.856314763984e0" z3="2.334405123086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472084034035e1" y3="1.087403113267e-2" z3="3.366850065712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351714866871e1" y3="6.834542439046e-1" z3="1.479315801654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348862977432e1" y3="2.128837352851e0" z3="-7.619589700706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476173382693e1" y3="2.889865426853e0" z3="-4.074516134526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724498686720e1" y3="4.343981472497e-3" z3="-2.192601128064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595286290556e1" y3="7.578517337575e-1" z3="-2.102231225984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600163824481e1" y3="2.166514668705e0" z3="1.356041065550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719724844362e1" y3="2.838285860463e0" z3="2.243017543196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969294042699e1" y3="1.979548383298e-2" z3="1.185921387811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846364226194e1" y3="7.394871269374e-1" z3="8.221094514508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842358519293e1" y3="2.110391022626e0" z3="1.550847485161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964146146508e1" y3="2.856465930145e0" z3="-9.406826396767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356299390700e-2" y3="4.253195668824e0" z3="2.092647762403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233208478028e0" y3="4.968786193760e0" z3="2.096045882315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228564428520e0" y3="6.394431381100e0" z3="2.483240903178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.515391669370e-4" y3="7.096820619385e0" z3="2.423415778920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493996566994e0" y3="4.276131213811e0" z3="3.214944218365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256247794372e0" y3="4.985643508775e0" z3="2.814513021299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241356233958e0" y3="6.383874108200e0" z3="2.811034380810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475392976419e0" y3="7.107135088212e0" z3="2.842170718001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938292729849e0" y3="4.286207838003e0" z3="2.413464207531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721988842448e0" y3="4.980610547981e0" z3="3.543672555227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728864917198e0" y3="6.396245157141e0" z3="2.992001933184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929462775764e0" y3="7.068212517929e0" z3="1.232218170451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394000724182e0" y3="4.239486754998e0" z3="2.218407614570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160266220829e0" y3="4.960748467455e0" z3="2.347082522871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165737334158e0" y3="6.378705735504e0" z3="1.848686825128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385834159560e0" y3="7.055656446206e0" z3="1.062032670544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844446917945e0" y3="4.250086811446e0" z3="3.615803966637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615913647488e0" y3="4.951802381651e0" z3="3.068701562349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606128935746e0" y3="6.361653604970e0" z3="2.185169705922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840094715000e0" y3="7.055236571786e0" z3="1.543156676646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228441754457e1" y3="4.261861689243e0" z3="2.886971031064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106607195871e1" y3="4.967266227927e0" z3="3.524782546122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105039532062e1" y3="6.384283892824e0" z3="2.756139157738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229357579901e1" y3="7.113110543091e0" z3="2.804126082599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475131955977e1" y3="4.313825144047e0" z3="2.215590933934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352749422073e1" y3="4.990259173000e0" z3="2.784034558922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352866246803e1" y3="6.398676933599e0" z3="3.430971278649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476253984339e1" y3="7.102713288991e0" z3="3.299830632296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721738564707e1" y3="4.276543346216e0" z3="1.877560588871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597886825276e1" y3="4.997147205285e0" z3="2.057172643922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596694419869e1" y3="6.398843768690e0" z3="2.055975423511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717360653053e1" y3="7.145137754892e0" z3="-1.086679985191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966794996746e1" y3="4.280546896034e0" z3="1.641794318355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843138854831e1" y3="4.953189547641e0" z3="1.448041722714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846473966088e1" y3="6.384877486559e0" z3="-1.235407449305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968180424713e1" y3="7.117650944039e0" z3="1.673205703328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.883687974346e-2" y3="8.495312115155e0" z3="1.429051021318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224277203223e0" y3="9.222072049594e0" z3="1.750429108821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233656116720e0" y3="1.065722502176e1" z3="1.776984627021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.930775014458e-2" y3="1.137378993287e1" z3="8.666094315333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445600037143e0" y3="8.476451828147e0" z3="1.799435449624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222389643398e0" y3="9.186890795763e0" z3="-9.158469556509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245359097261e0" y3="1.066789050351e1" z3="-1.395168695534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492405246915e0" y3="1.137328036101e1" z3="1.926658876704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.891547626398e0" y3="8.483438291115e0" z3="-2.424627014636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645319560612e0" y3="9.241374404922e0" z3="-8.939066012363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690234544688e0" y3="1.067390131783e1" z3="1.949109357621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916811907448e0" y3="1.135789572836e1" z3="2.509860990140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402112503689e0" y3="8.488261808155e0" z3="-1.643107791850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143209420507e0" y3="9.252791999177e0" z3="-2.768507313207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143813758659e0" y3="1.066238919410e1" z3="9.240654522941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.358482997303e0" y3="1.133619488421e1" z3="2.048807938534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825584732056e0" y3="8.484245339909e0" z3="-1.389071047867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609419761492e0" y3="9.238610224946e0" z3="1.027024687265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606258035371e0" y3="1.060796524707e1" z3="1.729413656707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848323968453e0" y3="1.133045005458e1" z3="2.289312163894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231631729849e1" y3="8.479500127885e0" z3="1.068577767003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110922924705e1" y3="9.226662984955e0" z3="-2.005176557153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108425146127e1" y3="1.066162085002e1" z3="9.491744866314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228577178968e1" y3="1.136146958161e1" z3="1.384953361140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479440190688e1" y3="8.519426778766e0" z3="2.142388803093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356046406688e1" y3="9.171639578242e0" z3="-1.107776515274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354434289782e1" y3="1.069455334683e1" z3="-1.837803461002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478673205668e1" y3="1.139700900709e1" z3="5.327772433089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721144352275e1" y3="8.568256611580e0" z3="1.834261216340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598585234183e1" y3="9.255989953820e0" z3="1.977851205774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599332584042e1" y3="1.068364144186e1" z3="1.013934331196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722913091687e1" y3="1.136131480827e1" z3="9.967232239467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965692464787e1" y3="8.520443466252e0" z3="2.007554937661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842529812375e1" y3="9.242803457238e0" z3="2.291093978477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842431541220e1" y3="1.067137249113e1" z3="2.358326707820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967294784304e1" y3="1.136757569813e1" z3="2.455373339585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.932378722648e-3" y3="1.275884013433e1" z3="9.692985314430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205904745582e0" y3="1.349399350285e1" z3="2.145800600851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222147010316e0" y3="1.489678097536e1" z3="9.788267354066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.095791264379e-2" y3="1.561193464232e1" z3="-2.837125102127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496107857522e0" y3="1.276488841636e1" z3="2.333204322761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264361749161e0" y3="1.344434284555e1" z3="-1.522817237114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287383427873e0" y3="1.490940193210e1" z3="-2.591069063849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494551199383e0" y3="1.562497087681e1" z3="1.392640376628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914026671187e0" y3="1.277064003494e1" z3="3.522798277168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689711420501e0" y3="1.347783265110e1" z3="3.246177480892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683847805151e0" y3="1.491047686481e1" z3="2.880589604468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918351307805e0" y3="1.560981669746e1" z3="2.728074701532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371813094811e0" y3="1.275621036224e1" z3="3.309050697870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148078022608e0" y3="1.347234688230e1" z3="3.533680141076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156185270813e0" y3="1.488799301083e1" z3="3.014345384411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387468280757e0" y3="1.555599690505e1" z3="1.942733465904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845696828390e0" y3="1.273663389849e1" z3="3.137827298061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600025548907e0" y3="1.345477871809e1" z3="3.229130006843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585607534070e0" y3="1.485323231005e1" z3="2.213511482267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813718804823e0" y3="1.556854762631e1" z3="-1.302776265066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229419358542e1" y3="1.275260376664e1" z3="3.012395829986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106397636063e1" y3="1.342126279830e1" z3="3.082774542962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109682855207e1" y3="1.483085128936e1" z3="-3.185377788609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232819424508e1" y3="1.556519836237e1" z3="1.009543486668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473584909994e1" y3="1.279703330924e1" z3="1.240489008100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352682000446e1" y3="1.347803222330e1" z3="2.307118973741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352831379590e1" y3="1.490777532615e1" z3="2.197426472947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477030928129e1" y3="1.565036098802e1" z3="2.781081575457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726177251615e1" y3="1.279813476299e1" z3="-1.184496964448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597391043444e1" y3="1.354603006657e1" z3="-4.658303963270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599660795651e1" y3="1.495804794161e1" z3="2.928628165339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722283353523e1" y3="1.563613059839e1" z3="3.091814830057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967617401410e1" y3="1.279512180879e1" z3="2.791719110268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847504294697e1" y3="1.351492276704e1" z3="2.236879847108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846554254583e1" y3="1.491463397514e1" z3="2.718605346424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969202084326e1" y3="1.561529425034e1" z3="2.029011901956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.365915314627e-2" y3="1.708675459393e1" z3="-2.064277903030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228982862073e0" y3="1.776455689054e1" z3="1.077253999097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215024100866e0" y3="1.917028577413e1" z3="1.575831981969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.240342837832e-2" y3="1.985948633281e1" z3="1.254497832837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477933164474e0" y3="1.702943643168e1" z3="1.803448917809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275030274952e0" y3="1.776166568919e1" z3="5.423773434215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270081468094e0" y3="1.914234890156e1" z3="1.193683351640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507721177000e0" y3="1.984871890922e1" z3="1.827010055196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909377607990e0" y3="1.701022783380e1" z3="1.550565363448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712371640227e0" y3="1.772519116495e1" z3="2.289133158721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719436697985e0" y3="1.914482933625e1" z3="1.859866424932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953342735703e0" y3="1.985696408911e1" z3="1.287694336051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.407616173330e0" y3="1.696797130099e1" z3="-1.930853247437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124083241352e0" y3="1.772118424383e1" z3="-2.080664639358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166025636231e0" y3="1.916167129272e1" z3="5.137409555223e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386999377738e0" y3="1.983779336412e1" z3="2.413554454742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849172929396e0" y3="1.702973971653e1" z3="1.997308634934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644724498946e0" y3="1.772838562811e1" z3="-5.839387051126e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635817821907e0" y3="1.912535750772e1" z3="1.343131612125e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863403185582e0" y3="1.983275122419e1" z3="9.538399419275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228724191455e1" y3="1.697598354919e1" z3="-2.268586225002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105420287240e1" y3="1.771429056799e1" z3="1.166175169190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108190801207e1" y3="1.911824793985e1" z3="7.909891696045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231279213667e1" y3="1.984293579763e1" z3="1.022715344725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338447912e1" y3="1.703956151213e1" z3="1.428169647111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356807277146e1" y3="1.774019117224e1" z3="-2.295534579200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353837604535e1" y3="1.917783781168e1" z3="-6.675980648023e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475253513185e1" y3="1.987319199630e1" z3="2.011917601292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722913833671e1" y3="1.704799040342e1" z3="2.812062921632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600705554076e1" y3="1.775025701467e1" z3="1.840757846632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600346482939e1" y3="1.916245768340e1" z3="3.888438665326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721419339352e1" y3="1.983716315120e1" z3="1.870067706085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969110182438e1" y3="1.705158070607e1" z3="1.834745089424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845732461776e1" y3="1.775029132374e1" z3="2.343917758356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844760819431e1" y3="1.915796187651e1" z3="1.458136220943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967259358842e1" y3="1.987761082848e1" z3="1.464221165890e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.147866320072e-2" y3="1.638687251774e1" z3="-1.499654333965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.733612382348e0" y3="1.724538519971e1" z3="-1.450909433467e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295868116606e1" y3="1.729347981355e1" z3="-1.483985816710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407398445336e0" y3="1.409534720732e1" z3="-1.436189189074e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044796341226e1" y3="1.508514272527e1" z3="-1.350957797128e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664075540649e1" y3="1.324791706351e1" z3="-1.339137200095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300500703890e0" y3="9.917501027016e0" z3="-1.383318075647e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.853763827406e0" y3="8.881482058718e0" z3="-1.483373407658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355593394604e1" y3="9.895181910677e0" z3="-1.384157191526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.130949418706e0" y3="8.847039162788e0" z3="-1.416884234168e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043983429315e1" y3="8.840026881813e0" z3="-1.428975250065e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781755332654e1" y3="6.773820613502e0" z3="-1.362704014085e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.865898803521e0" y3="2.516979574467e0" z3="-1.388486236445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505068659164e0" y3="2.525440381968e0" z3="-1.362175220042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411457908097e1" y3="2.523636586288e0" z3="-1.325782316593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292373692607e0" y3="1.467048578588e0" z3="-1.365768455249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709457555687e0" y3="1.105660651167e0" z3="-1.570639129710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276942618e1" y3="4.264026038740e-1" z3="-1.457444893500e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0118,-.0227,.0828;-1.1919,.687,.073;-1.174,2.1252,-.1775;.0326,2.8824,.1023;2.5219,-.0183,.127;1.2725,.6807,-.1542;1.2779,2.1708,-.0727;2.5163,2.8576,.2448;4.953,.0009,.1387;3.7153,.7066,.1443;3.692,2.1304,.1731;4.916,2.8631,-.0588;7.3818,-.0274,.0457;6.1873,.67,.0623;6.2073,2.1109,-.1721;7.424,2.8471,.1157;9.88,-.0214,.1417;8.6424,.707,-.2323;8.6296,2.1368,.1653;9.8527,2.8373,.3461;12.3001,-.018,.2221;11.0654,.6845,.2581;11.0709,2.1288,.3162;12.2648,2.8563,.2334;14.7208,.0109,.0337;13.5171,.6835,.1479;13.4886,2.1288,-.0762;14.7617,2.8899,-.0407;17.245,.0043,-.2193;15.9529,.7579,-.2102;16.0016,2.1665,.1356;17.1972,2.8383,.2243;19.6929,.0198,.1186;18.4636,.7395,.0822;18.4236,2.1104,.1551;19.6415,2.8565,-.0941;.0136,4.2532,.2093;-1.2332,4.9688,.2096;-1.2286,6.3944,.2483;-.0006,7.0968,.2423;2.494,4.2761,.3215;1.2562,4.9856,.2815;1.2414,6.3839,.2811;2.4754,7.1071,.2842;4.9383,4.2862,.2413;3.722,4.9806,.3544;3.7289,6.3962,.2992;4.9295,7.0682,.1232;7.394,4.2395,.2218;6.1603,4.9607,.2347;6.1657,6.3787,.1849;7.3858,7.0557,.1062;9.8444,4.2501,.3616;8.6159,4.9518,.3069;8.6061,6.3617,.2185;9.8401,7.0552,.1543;12.2844,4.2619,.2887;11.0661,4.9673,.3525;11.0504,6.3843,.2756;12.2936,7.1131,.2804;14.7513,4.3138,.2216;13.5275,4.9903,.2784;13.5287,6.3987,.3431;14.7625,7.1027,.33;17.2174,4.2765,.1878;15.9789,4.9971,.2057;15.9669,6.3988,.2056;17.1736,7.1451,-.1087;19.6679,4.2805,.1642;18.4314,4.9532,.1448;18.4647,6.3849,-.1235;19.6818,7.1177,.1673;-.0288,8.4953,.1429;-1.2243,9.2221,.175;-1.2337,10.6572,.1777;-.0193,11.3738,.0867;2.4456,8.4765,.1799;1.2224,9.1869,-.0916;1.2454,10.6679,-.1395;2.4924,11.3733,.1927;4.8915,8.4834,-.2425;3.6453,9.2414,-.0894;3.6902,10.6739,.1949;4.9168,11.3579,.251;7.4021,8.4883,-.1643;6.1432,9.2528,-.2769;6.1438,10.6624,.0924;7.3585,11.3362,.2049;9.8256,8.4842,-.1389;8.6094,9.2386,.1027;8.6063,10.608,.1729;9.8483,11.3305,.2289;12.3163,8.4795,.1069;11.1092,9.2267,-.2005;11.0843,10.6616,.0949;12.2858,11.3615,.1385;14.7944,8.5194,.2142;13.5605,9.1716,-.1108;13.5443,10.6946,-.1838;14.7867,11.397,.0533;17.2114,8.5683,.1834;15.9859,9.256,.1978;15.9933,10.6836,.1014;17.2291,11.3613,.0997;19.6569,8.5204,.2008;18.4253,9.2428,.2291;18.4243,10.6714,.2358;19.6729,11.3676,.2455;-.0059,12.7588,.0969;-1.2059,13.494,.2146;-1.2221,14.8968,.0979;-.011,15.6119,-.2837;2.4961,12.7649,.2333;1.2644,13.4443,-.1523;1.2874,14.9094,-.2591;2.4946,15.625,.1393;4.914,12.7706,.3523;3.6897,13.4778,.3246;3.6838,14.9105,.2881;4.9184,15.6098,.2728;7.3718,12.7562,.3309;6.1481,13.4723,.3534;6.1562,14.888,.3014;7.3875,15.556,.1943;9.8457,12.7366,.3138;8.6,13.4548,.3229;8.5856,14.8532,.2214;9.8137,15.5685,-.1303;12.2942,12.7526,.3012;11.064,13.4213,.3083;11.0968,14.8309,-.0319;12.3282,15.5652,.101;14.7358,12.797,.124;13.5268,13.478,.2307;13.5283,14.9078,.2197;14.7703,15.6504,.2781;17.2618,12.7981,-.1184;15.9739,13.546,-.0466;15.9966,14.958,.2929;17.2228,15.6361,.3092;19.6762,12.7951,.2792;18.475,13.5149,.2237;18.4655,14.9146,.2719;19.692,15.6153,.2029;.0137,17.0868,-.2064;-1.229,17.7646,.1077;-1.215,19.1703,.1576;.0224,19.8595,.1254;2.4779,17.0294,.1803;1.275,17.7617,.0542;1.2701,19.1423,.1194;2.5077,19.8487,.1827;4.9094,17.0102,.1551;3.7124,17.7252,.2289;3.7194,19.1448,.186;4.9533,19.857,.1288;7.4076,16.968,-.1931;6.1241,17.7212,-.2081;6.166,19.1617,.0051;7.387,19.8378,.0241;9.8492,17.0297,.02;8.6447,17.7284,-.0058;8.6358,19.1254,.0134;9.8634,19.8328,.0954;12.2872,16.976,-.2269;11.0542,17.7143,.0012;11.0819,19.1182,.0791;12.3128,19.8429,.1023;14.7934,17.0396,.1428;13.5681,17.7402,-.2296;13.5384,19.1778,-.0067;14.7525,19.8732,.0201;17.2291,17.048,.2812;16.0071,17.7503,.1841;16.0035,19.1625,.0389;17.2142,19.8372,.0187;19.6911,17.0516,.1835;18.4573,17.7503,.2344;18.4476,19.158,.1458;19.6726,19.8776,.1464;-.0815,16.3869,-1.4997;6.7336,17.2454,-1.4509;12.9587,17.2935,-1.484;1.4074,14.0953,-1.4362;10.448,15.0851,-1.351;16.6408,13.2479,-1.3391;1.3005,9.9175,-1.3833;6.8538,8.8815,-1.4834;13.5559,9.8952,-1.3842;4.1309,8.847,-1.4169;10.4398,8.84,-1.429;17.8176,6.7738,-1.3627;-1.8659,2.517,-1.3885;5.5051,2.5254,-1.3622;14.1146,2.5236,-1.3258;1.2924,1.467,-1.3658;8.7095,1.1057,-1.5706;16.6128,.4264,-1.4574;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.8077585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.8067515</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2379867</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36313.1774056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35802.9423559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.6129202</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7907558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35839.7213858</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2104010</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6352666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35840.2824812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2287172</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.4446403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3432958</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1505789</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.5110299</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.5584960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2017263</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8015302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.1803750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1999340</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7180976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4146000</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1763974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1024702</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8831668</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1590596</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2138673</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9745467</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1464320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3354794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7616703</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1574052</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4040748</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7582910</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1567031</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4377569</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5201326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1599700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4440347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4877063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1587955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4680401</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4900837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1578817</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4741273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5015144</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1579410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4747616</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5011889</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1577909</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4757150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4853433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1575230</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4756084</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4812309</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1575142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4748192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4771729</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1576223</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4736286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4762475</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1575998</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.473328</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">9.504651546048e-2 5.535471193996e-2 -5.386224706759e-2 1.444082108237e-1 6.411323633138e-2 -8.439262160358e-2 1.367356143304e-1 -9.655441800829e-2 -8.053753663984e-2 -2.950042274111e-2 -2.271449429505e-2 -4.716317588392e-2 -1.208713933183e-1 2.739722677011e-1 -7.792281264494e-2 -2.806302203248e-2 -1.334627472620e-1 1.761121790867e-1 1.519145546572e-2 2.766737434442e-1 4.965454673464e-2 -1.830286044078e-1 1.121122033843e-1 -9.082191143503e-2 1.183290829126e-1 -5.999072696418e-2 3.200142771753e-2 -6.732632375950e-2 2.645153337526e-2 -8.332143130351e-2 -1.414879971828e-2 -8.986272597459e-2 -5.128201813491e-2 -2.495845240286e-3 1.145301009046e-1 -3.829186291225e-2 2.398371157449e-2 3.485668506060e-2 1.256168400948e-2 -7.814986817240e-2 -5.649752904445e-2 -5.157160757318e-2 -9.157330112697e-3 9.902411116517e-2 -1.305928277568e-1 7.690949020479e-2 -1.500783221191e-1 4.469439959371e-2 -7.032196005830e-2 3.218330120512e-2 
-5.016143018019e-2 -2.725110290344e-2 -5.121918830194e-2 -8.617491509431e-3 -6.033307313385e-3 8.509429609928e-2 -1.479612548636e-1 -2.532996580246e-3 -1.131849271073e-1 -8.973043083515e-2 4.788944380191e-2 -3.696789796901e-2 1.096034482304e-1 4.155039107896e-2 9.850388057676e-2 -6.826581027909e-2 -8.935439089544e-2 1.094409988614e-1 -1.499313024763e-2 -1.019279328854e-1 -8.728644536303e-2 6.843859654876e-2 9.462105297429e-2 -2.644589186960e-2 -2.462272985347e-2 -9.992596640731e-2 -3.554451389752e-3 7.282643381304e-3 5.650284744399e-3 7.031398065478e-2 1.078263830328e-1 1.205867916822e-1 -1.034031111417e-1 -7.639554071694e-2 3.487633470725e-2 -1.681534710270e-1 3.449983514085e-2 -9.833965211374e-2 -4.432366947116e-2 -2.190233215246e-2 -1.236536477825e-1 3.840077233262e-2 -1.216460705037e-1 -7.894311352344e-2 2.684917016510e-2 -1.393256855716e-1 -1.401736198586e-1 4.404184333023e-2 -4.654272948850e-2 7.754684952908e-2 -3.635144810178e-2 -5.984550492127e-2 -1.619187076451e-2 1.105996479189e-1 
-6.856508821688e-2 -4.990935213014e-2 -4.070056070277e-2 -7.108283410986e-2 9.563066712471e-2 9.923688135118e-2 6.958064420620e-2 -2.942335538508e-2 -1.213117554355e-1 -8.230662307848e-3 4.170965535931e-2 1.369274916069e-1 1.186179864630e-1 -3.771152644536e-2 1.315940967940e-2 1.703684009709e-1 -3.211763382119e-2 -6.976660592747e-2 6.673094622262e-2 4.628270232155e-3 -1.457432275266e-1 1.135244654129e-1 -7.288028417702e-2 -1.706358188802e-1 6.238131831634e-2 -2.459185480760e-2 -3.008675829227e-2 5.209350511823e-2 7.014611251249e-2 -1.435089491154e-1 -3.126175577039e-2 -5.363905474632e-2 -1.416735414021e-1 4.681162198852e-2 -8.623286887303e-2 1.215427244363e-1 -1.306443130388e-2 -1.799849413972e-2 1.776255523829e-1 -7.606450282466e-2 8.809106872280e-2 1.120790453137e-1 3.895128722786e-2 -6.515485535507e-3 -2.129667473978e-1 3.196694995282e-2 -2.860772816968e-2 1.187490676861e-1 3.548681068244e-2 6.404130505870e-2 8.310790828250e-2 -6.742365587038e-2 -4.697102726558e-2 5.527852636446e-2 4.726065640453e-2 
-2.411516826906e-2 -1.115360839585e-1 7.956724005293e-2 2.391108014282e-2 8.245603519187e-2 2.510497889369e-2 7.232753941315e-2 7.183492865927e-2 5.351878199900e-2 1.467840299709e-2 -4.977272241760e-2 5.097579661953e-2 -7.810245677095e-3 -1.589762551403e-1 8.936968199141e-2 -1.906244539093e-2 1.937399303773e-1 7.599114485124e-2 -1.939737385094e-2 2.149245339696e-2 2.534159773036e-2 -1.024080955451e-1 -1.010402485789e-2 1.107995453042e-2 6.177341780351e-2 6.943572778950e-2 1.014283191557e-1 5.889805764744e-2 -5.006592330722e-2 8.453433461183e-2 -3.498409137305e-2 1.268476758385e-1 3.908153547488e-2 6.378842447077e-2 -2.577788595112e-2 2.067477747412e-2 7.655783211261e-2 2.475505439448e-2 4.644429346117e-2 3.479110607923e-2 -8.607061163329e-3 6.312839792710e-2 -1.145205012854e-1 -1.588432245498e-1 1.067818638642e-1 7.279811243744e-2 1.840263176577e-1 5.360953968701e-2 -1.534922598673e-1 4.661805920321e-2 3.270731458943e-2 1.463039218625e-2 -2.142858553115e-2 7.349398586158e-2 1.338425385762e-1 
-7.387169226026e-2 -8.879631305001e-2 7.276152848053e-3 -7.701692885651e-3 8.193178631258e-3 -3.024461087186e-1 2.393118570110e-2 6.233511972105e-2 1.116338218929e-1 -1.368592175996e-1 1.480863836532e-2 1.533024504560e-1 3.791555463284e-1 6.233095872620e-2 8.980499610271e-2 1.744251420933e-1 1.726047684622e-1 -1.943778844567e-1 -2.648940323613e-2 -1.463225817701e-2 -6.772568098817e-2 1.312388893258e-1 -5.153414917890e-2 2.617045693723e-2 -1.154710281833e-1 1.582437137377e-2 2.127010164981e-1 -6.729017831712e-2 4.148438276140e-2 -2.446096010988e-2 -2.263257496163e-3 -8.162143732142e-2 -1.176053799681e-1 -1.502524327839e-1 -1.537311080538e-1 3.412190069490e-2 -6.029056360595e-2 7.562051889868e-2 3.394670125846e-2 8.992977551171e-2 -3.401764462755e-2 1.906249635983e-1 -2.038824262376e-1 -2.545469999002e-2 1.918761028002e-1 2.547746832167e-1 6.897866267284e-2 -2.193266355665e-2 -1.339190602845e-1 1.101534811185e-1 -4.974307094122e-2 -1.385003474572e-2 -5.499553712169e-2 1.125375626006e-1 -2.161204870815e-1 
-1.210674937217e-1 -4.190513335375e-2 2.724548878843e-1 5.683524546804e-2 2.327389359547e-1 -2.328734307166e-1 4.512596463180e-2 -5.938966067603e-2 -5.095435457719e-2 -1.290429872309e-1 3.698488839126e-2 1.540191000135e-1 -9.616039497493e-2 -2.413904691310e-1 4.287528106126e-2 -5.566285580018e-2 1.261867928125e-1 -1.933996119918e-1 -4.286634522751e-3 -6.091722503865e-3 -1.143609858235e-1 -7.492764258602e-2 -2.992390874305e-3 -5.131600332679e-2 -1.300253155096e-1 -2.068121785017e-1 -2.726135224977e-4 2.472244060699e-2 -9.949820858496e-2 2.979125837800e-2 -7.369882456231e-3 1.311454860345e-1 -1.071022489471e-1 -3.907170473770e-2 -1.374613737597e-1 -8.200249114722e-2 -1.013265706699e-1 -3.162501139266e-2 -2.038145315116e-2 -1.215991816432e-1 -1.187715091196e-1 -1.152897999539e-1 1.925049272056e-1 2.690042779254e-1 -8.284133391424e-3 -1.790706742676e-2 -1.156644791775e-1 7.995193972168e-2 -8.427870077979e-2 4.033260140033e-1 -3.014973793211e-1 6.318889847441e-2 -2.081833755112e-1 2.327819940343e-1 
-2.864512725955e-3 1.474880188644e-1 -3.278033901636e-1 -1.068580162533e-1 2.202479773678e-2 2.084029342850e-1 -1.272326336260e-2 1.434185414991e-2 7.389566169029e-2 -2.476373804332e-3 1.702303988525e-1 -1.072877239509e-1 -9.952352750486e-2 -3.033915248104e-1 -1.055612171847e-1 1.800201402730e-2 -7.068161912821e-3 -2.428533169642e-1 4.461428884952e-1 -1.315396651406e-1 1.269135630026e-1 3.427500636407e-1 -2.839076972033e-1 1.411413812711e-1 -1.378997304855e-1 9.977498822238e-2 2.322384574513e-2 1.267506504132e-1 2.231511472733e-1 1.046011072586e-1 2.601963405090e-2 3.369642640623e-1 3.660014798011e-3 -3.395823505503e-2 9.338023864575e-2 2.015861903500e-1 -3.524436268586e-2 -1.614069892400e-2 -1.118143377471e-2 1.068306297572e-1 1.372072995915e-1 1.011542176273e-1 9.789923346425e-2 -3.922344278855e-2 -8.862120391453e-2 1.971038339207e-2 -3.100312047286e-1 1.539160265683e-1 -9.473420451226e-2 -1.203237112205e-1 -2.123023623533e-2 -5.368388201010e-2 -4.325851111577e-2 -9.307890016014e-3 9.758150336279e-3 
9.778697887598e-2 -1.586957242193e-2 -3.646572972208e-2 2.343845839268e-1 8.811918574334e-2 -1.196190666051e-1 3.891387081032e-2 9.571880093857e-2 2.276230524085e-2 1.544628775875e-1 1.276201575428e-1 -2.027214115383e-2 -4.045893820858e-1 -5.099257828209e-2 -1.404632957492e-1 3.151407944458e-1 8.221943518874e-2 5.021433234109e-2 4.722184190420e-2 -8.835864054383e-3 2.528368682682e-1 2.518703344965e-1 3.163419975985e-3 1.954768994496e-1 -1.104342747025e-1 1.877095666352e-1 9.034773433848e-2 1.430568645032e-1 -2.853470723563e-1 -2.222439802627e-1 -1.301487091964e-1 -1.060864436894e-1 2.482934854652e-1 -9.609126450702e-2 -5.128276892466e-2 -3.118070804774e-1 8.793065845437e-2 8.104069618785e-2 -1.393152058261e-1 -9.040272188381e-2 -1.714301795284e-1 -1.023670961897e-1 8.318908012928e-2 -3.817077040093e-1 2.060225649956e-2 2.149116188667e-1 2.002627067287e-1 2.541721148730e-2 -2.280521758808e-1 -1.787169617683e-1 -1.233123691948e-2 1.290465964812e-1 1.964777613659e-2 4.713047214257e-4 -8.728323898302e-2 
-2.085912201085e-1 -2.295947562456e-2 3.300256415164e-2 2.048913759406e-1 1.004547055357e-1 -1.219114258562e-1 -1.079763048848e-1 7.707365326846e-2 1.686538064841e-1 -9.090367567615e-2 8.079231619893e-2 1.160845478740e-1 -2.167200233813e-1 -2.442382441027e-2 -8.549742590028e-2 1.091693126804e-1 -8.065697346757e-3 -2.027421878156e-1 5.975505703320e-2 1.168599488939e-1 -5.124652114079e-2 -2.988205275592e-3 1.118707528292e-1 6.268769736510e-2 -4.674232197902e-1 7.083851326224e-2 -1.380579049857e-1 1.794248230675e-1 -4.832163302070e-2 2.682306154283e-1 -6.507553014293e-4 4.844055638967e-2 -2.264775258451e-1 -1.441943931919e-2 8.136498518256e-2 2.057688348143e-1 4.157852505606e-2 -4.666874994418e-2 6.550853025202e-2 2.580827444250e-2 1.042250358977e-1 1.557027807213e-4 -1.341464956098e-1 5.204750046198e-2 -7.130364603642e-2 -4.010318231418e-3 2.742861459953e-2 -1.021282314947e-1 -2.503856303710e-1 -5.534144658711e-3 -2.461489647677e-1 1.604007171356e-1 5.400372031122e-2 -1.149962621643e-2 -6.954358393539e-3 
2.298391158570e-2 -4.992966701947e-2 -3.102835421934e-2 9.085088857952e-2 1.167804241975e-1 1.500106309472e-1 -1.423485556582e-1 1.442008983475e-1 1.515743959750e-1 -8.784697637019e-3 -2.165311155177e-2 2.704632041352e-2 -5.229794192108e-3 -1.144267950337e-1 1.184142074392e-2 4.138696367048e-2 -7.633024926660e-2 4.407466644939e-3 3.600082369477e-2 1.623713125540e-1 -1.216272303237e-1 -2.930532965790e-2 1.987143332054e-1 -3.881373052611e-2 3.637467463166e-2 -6.935514975408e-2 -6.600357137834e-2 3.027240453126e-3 6.173210541448e-2 -3.777055838349e-2 9.006841320513e-2 -2.396336278046e-1 -1.796503414602e-1 6.661919296625e-2 8.926981723702e-3 1.024761251710e-1 2.088594200125e-2 8.974118727267e-2 1.252170745309e-1 2.800885932811e-2 -1.419005468263e-1 -2.088837652586e-1 7.783171897615e-2 8.193870167313e-2 1.460172835336e-1 4.904823880198e-2 -5.505119222528e-2 -4.586465676815e-2 9.985967734941e-2 1.078141910336e-1 -1.433562505564e-1 9.383762399127e-2 -7.120631732523e-2 1.899457878480e-1 -1.558041307161e-1 
-1.054140106979e-1 7.624891305145e-2 -1.288422740931e-2 1.194651045578e-1 1.551877900881e-1 1.140610041670e-2 5.189518956142e-2 -1.229931103028e-1 -7.308668457348e-1 -2.184894484999e-2 5.236699436325e-2 1.168274002063e-1 -2.977796475996e-1 1.615735482091e-1 3.879716715128e-2 -7.935335350830e-2 -3.771420550973e-2 -1.116333581721e-3 7.206740871777e-2 1.047912067519e-1 -1.013565426532e-1 -1.334422566987e-1 3.784014165805e-2 -8.214441194588e-2 -4.497784816128e-2 -5.635000732110e-2 -4.195402388308e-1 6.911214633580e-2 -1.118778001262e-1 -3.052600254013e-2 -9.641032537494e-2 -1.726061361848e-2 -2.355643639025e-2 5.682501540067e-3 1.033849425062e-1 -5.254857802962e-2 7.153819661498e-4 9.498736856804e-2 -2.013590832321e-2 2.643968282514e-2 1.028752292794e-1 -1.458607955512e-1 6.768298520461e-2 5.476998047841e-2 -2.355794341831e-1 -7.496744635917e-2 4.227775049291e-1 1.862291928287e-1 1.354072275735e-2 -4.248138083533e-2 -1.627970871259e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.321497475188e-5 -1.139010167045e-2 -4.457310140007e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.308668457348e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.251413176353e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.308668457348e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018448351810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910576692343e-1 5.109423689458e-1 4.614807594024e-1 7.608841598909e-1 4.534208084524e-1 5.084466556348e-1 1.786963716187e-1 4.896585575062e-1 4.966213757252e-2 3.419184323580e-2 4.119402265189e-3 3.000820238079e-2 4.587941566975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018404233227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933928899352e-1 5.094105800218e-1 4.641692733817e-1 7.600488821425e-1 4.537378407002e-1 4.794002630791e-1 1.827268460661e-1 5.133219293483e-1 4.589485873206e-2 2.658963222114e-2 4.797040605805e-3 3.560253090473e-2 4.931166608826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986252938578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850615676880e-1 5.894166391263e-1 3.852895954341e-1 5.862393058567e-1 3.831055187429e-1 5.487806822567e-1 2.983079309713e-1 5.206102395585e-1 5.111327689407e-2 6.241739232163e-2 6.016827043886e-2 6.010126668741e-2 5.564125260181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035892755700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093192041854e-1 5.020983543232e-1 4.606188381684e-1 7.741881642065e-1 4.846000871250e-1 5.066778596950e-1 1.772292666531e-1 4.616633449240e-1 4.954926860061e-2 3.136119300959e-2 8.004474709772e-3 2.518780073840e-2 4.539489936113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009987222570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925749314611e-1 5.116177887457e-1 4.526620624861e-1 7.566355793966e-1 4.580103343746e-1 5.100888064760e-1 1.802587676866e-1 4.867911272101e-1 4.829584216755e-2 3.329467776643e-2 4.718279632307e-3 2.829399886368e-2 4.674502630301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993844161148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941027816417e-1 5.850744497580e-1 3.893831209439e-1 5.936600671063e-1 3.937786544833e-1 5.042335303710e-1 2.909551443303e-1 5.565172453731e-1 5.713291552403e-2 5.803217238241e-2 5.936401019282e-2 6.213755634182e-2 4.947251269973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978788793198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927589358783e-1 5.869785578144e-1 3.939801451785e-1 5.789549212300e-1 3.852849562140e-1 5.128359276046e-1 2.852676492047e-1 5.622103101811e-1 5.322785167233e-2 5.026856296035e-2 6.480531735773e-2 6.349615229727e-2 4.871950560457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020380463593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884530227635e-1 5.115123691250e-1 4.580661007444e-1 7.727012827819e-1 4.638680784616e-1 4.980702295365e-1 1.822143658321e-1 4.833744141873e-1 4.761858215482e-2 3.199509285260e-2 5.354068934543e-3 2.954069004257e-2 4.761216617605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990340588337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756429832617e-1 5.197505030314e-1 4.515721836297e-1 7.550811641493e-1 4.288925281684e-1 5.029706712682e-1 1.774226387599e-1 5.146792107978e-1 4.796529059636e-2 3.249482058081e-2 2.373950969217e-3 3.461539342223e-2 4.687924970244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996574024440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737354357605e-1 5.213977498867e-1 4.399780402432e-1 7.486247404101e-1 4.502975800636e-1 5.056773048488e-1 1.824752050684e-1 5.068831883025e-1 4.656775355431e-2 3.385044895670e-2 3.040796431725e-3 3.518773736340e-2 4.885804354966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001489805819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889266356358e-1 5.161540496934e-1 4.346350370207e-1 7.330608581619e-1 4.723818452554e-1 5.155783033476e-1 1.850046382144e-1 4.891080410104e-1 4.651966019350e-2 3.520950076752e-2 6.140516068938e-3 2.924999375673e-2 4.952072669303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977362543886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935749803447e-1 5.855193991257e-1 3.908690223906e-1 5.788255946703e-1 3.901137820524e-1 5.490005436680e-1 2.879238809226e-1 5.255214590191e-1 4.919670321315e-2 5.884175273174e-2 6.441641051767e-2 5.135130291761e-2 5.220771231275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012849552849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050643952746e-1 5.148367420596e-1 4.553488236368e-1 7.415344180111e-1 4.727738816985e-1 5.058069212310e-1 1.669553660803e-1 4.901786241353e-1 4.672052564177e-2 3.278680507565e-2 5.578816372250e-3 2.750957183089e-2 4.775466180112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019329333631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925501332900e-1 5.095928787283e-1 4.593763145918e-1 7.555563829171e-1 4.533090270069e-1 4.822359123578e-1 1.878043334836e-1 5.161422034895e-1 4.514948992401e-2 2.586840276467e-2 4.726946562105e-3 3.593754965162e-2 5.107975886365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981843794401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855134042914e-1 5.910414238071e-1 3.806265258746e-1 5.862549861368e-1 3.797408724473e-1 5.531175828953e-1 2.982271203649e-1 5.187026100964e-1 5.197913273750e-2 6.254991503071e-2 5.792620721773e-2 6.032419776230e-2 5.583981573859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027603725123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032175950456e-1 5.020611132216e-1 4.375828506073e-1 7.535311886846e-1 4.704205289117e-1 5.136741220601e-1 1.971237462365e-1 4.841457170227e-1 4.865140802393e-2 3.482444410859e-2 7.008569694613e-3 2.674921359942e-2 4.861322790589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005995656578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025119589458e-1 5.164058982645e-1 4.537516431473e-1 7.334139200010e-1 4.828504119431e-1 5.038559508622e-1 1.710038027658e-1 4.824287996589e-1 4.525753811360e-2 3.275098918390e-2 7.718097827961e-3 2.637748635385e-2 4.766915951038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998275967425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.440995995872e-1 6.138043595986e-1 3.824376715010e-1 5.602652845543e-1 3.664562164350e-1 5.140172130135e-1 3.369223825327e-1 5.416784535430e-1 5.245801048521e-2 7.746554076098e-2 8.130691474217e-2 8.254925545085e-2 4.481506522051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958338682384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795535315578e-1 5.498782994505e-1 4.844075566673e-1 6.323601932501e-1 4.371812111976e-1 4.847344193242e-1 1.903167458437e-1 5.234566985870e-1 4.783409465846e-2 2.471027059664e-2 2.025870781545e-2 3.902588460349e-2 4.462106883209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004150913617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807726176436e-1 5.150792798102e-1 4.441502086248e-1 7.592595147128e-1 4.462279755644e-1 5.077096754740e-1 1.859641665374e-1 5.006590231718e-1 4.870823004895e-2 3.294742581392e-2 4.061219691441e-3 3.088906540083e-2 4.772251112254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992576275098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759842066366e-1 5.202842283235e-1 4.468905671112e-1 7.523177004031e-1 4.387548808405e-1 5.074009777187e-1 1.756825854793e-1 5.098103144348e-1 4.793111331552e-2 3.206223229932e-2 1.985498257364e-3 3.631991935686e-2 4.715205092157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003295138890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789770651526e-1 5.163268848984e-1 4.420818718387e-1 7.599367720288e-1 4.502080488511e-1 4.980233240555e-1 1.843343336977e-1 5.082210601435e-1 4.533668739939e-2 3.183341850652e-2 2.740593673225e-3 3.490386661728e-2 5.037121202728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986607126909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786997406940e-1 5.213333048511e-1 4.411954599332e-1 7.364657313630e-1 4.488485317442e-1 5.067114431110e-1 1.782969284360e-1 5.085000015309e-1 4.586484313843e-2 3.479986860700e-2 2.419850839624e-3 3.499309476005e-2 4.847832790073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013900142978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943906041354e-1 5.089134499718e-1 4.390982167170e-1 7.622253503448e-1 4.701141852591e-1 5.123968116012e-1 1.817896798791e-1 4.846107743513e-1 4.724978926445e-2 3.258085961116e-2 5.594296876640e-3 2.707780135168e-2 4.785832361451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015608012014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969782128326e-1 5.079872257224e-1 4.462196159925e-1 7.513444233598e-1 4.650514563896e-1 5.066544037584e-1 1.858163197766e-1 4.918709246799e-1 4.783339613090e-2 3.478668487182e-2 5.415832646629e-3 2.802739870897e-2 4.762211714436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024767631280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932393683091e-1 5.087738783585e-1 4.672342500977e-1 7.731478573738e-1 4.528194133744e-1 4.756077665105e-1 1.793635695925e-1 5.128910778982e-1 4.606889014181e-2 2.587563635212e-2 4.530904401290e-3 3.568100665399e-2 4.953401221621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988485510741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898630826195e-1 5.883737113928e-1 3.859396289129e-1 5.816897504931e-1 4.001726745729e-1 5.485464507048e-1 2.917440611844e-1 5.164089312426e-1 5.012726081857e-2 6.190072436576e-2 6.219845039035e-2 5.754321160585e-2 5.397757243774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976504762927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889936113825e-1 5.910061699221e-1 3.844171761987e-1 5.842591240882e-1 3.891716022805e-1 5.522268992332e-1 2.794053849342e-1 5.279340357894e-1 5.049430362411e-2 5.873051034864e-2 6.042519913137e-2 5.690516353731e-2 5.253558245647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980176254823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908187960005e-1 5.846074260537e-1 3.781082099697e-1 5.912967189357e-1 3.946662161708e-1 5.502103068377e-1 2.910341116531e-1 5.190091865718e-1 4.995436073428e-2 6.107545531445e-2 6.152626096969e-2 5.381451287787e-2 5.405469273335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986327406664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920853378499e-1 5.851577922046e-1 3.941621605627e-1 5.755801794798e-1 3.859024968735e-1 5.423979630398e-1 3.022873186225e-1 5.216225193660e-1 5.172188791582e-2 6.110847075720e-2 6.414992691681e-2 5.762997807871e-2 5.252137499682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035657149262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.076901947204e-1 5.055715296487e-1 4.797191960891e-1 7.694558985901e-1 4.742440899993e-1 4.683880360661e-1 1.745352469323e-1 4.952563692002e-1 4.667762902663e-2 2.622258986894e-2 8.632799857422e-3 3.044205953997e-2 4.882150972287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997963228703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728110082702e-1 5.199030301639e-1 4.444609051983e-1 7.513408767148e-1 4.486696207523e-1 4.992090098865e-1 1.854245214111e-1 5.070336158676e-1 4.682912125725e-2 3.444214271524e-2 2.086333519741e-3 3.741218777576e-2 4.834085517001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996197513262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743419482736e-1 5.198987450696e-1 4.473378930940e-1 7.505375277416e-1 4.312984895904e-1 5.069821015029e-1 1.812449176860e-1 5.164442114440e-1 4.796930375579e-2 3.463917334520e-2 2.211243466925e-3 3.575434196570e-2 4.753761632629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012644646508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888125199603e-1 5.128854671072e-1 4.458323064226e-1 7.458546327452e-1 4.707828540397e-1 5.136532062237e-1 1.909518627805e-1 4.792360505406e-1 4.958908302491e-2 3.492461984196e-2 6.306430943802e-3 2.819210787339e-2 4.562350500376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012496061631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884187251789e-1 5.128722306665e-1 4.468950773714e-1 7.569420680848e-1 4.669227509518e-1 5.137979848036e-1 1.858345024356e-1 4.776706877142e-1 5.006087132386e-2 3.414998343965e-2 5.709604696935e-3 2.793113903095e-2 4.529043593268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973642204428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884797067412e-1 5.892997782140e-1 3.775902009951e-1 5.771201934329e-1 3.873639334992e-1 5.559911267260e-1 2.887984015017e-1 5.303560963032e-1 5.015414100792e-2 6.006181285918e-2 6.476580557405e-2 5.168191547187e-2 5.197909210180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998352757573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798775526080e-1 5.166695675222e-1 4.533782420945e-1 7.551418838212e-1 4.432590362808e-1 5.061539580375e-1 1.813753795821e-1 4.968131776607e-1 4.929327480432e-2 3.692205001721e-2 2.415641031077e-3 3.210999685810e-2 4.494299725498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999775798015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792086069298e-1 5.165977843297e-1 4.442189114999e-1 7.648447467955e-1 4.481079978036e-1 5.018565300336e-1 1.762753815399e-1 5.047747346656e-1 4.682431547143e-2 3.309708508563e-2 2.381176980584e-3 3.419603804779e-2 4.739248883151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996505555346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761653744365e-1 5.197803335115e-1 4.394060113282e-1 7.552936914289e-1 4.486327187224e-1 5.096222243675e-1 1.754165276326e-1 5.061103256468e-1 4.700297381116e-2 3.535528387758e-2 1.609020385697e-3 3.402939197942e-2 4.808167821743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997175842463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809687315663e-1 5.165756677867e-1 4.494178037540e-1 7.620157763128e-1 4.360861993354e-1 5.041105997941e-1 1.746665916554e-1 5.094500800531e-1 4.792319778724e-2 3.512068365138e-2 1.889237082510e-3 3.227127716015e-2 4.667999652433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995104846825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843366502172e-1 5.169913429909e-1 4.484241235009e-1 7.557052851890e-1 4.466717514244e-1 5.014128169948e-1 1.683814196464e-1 5.068985983767e-1 4.675648440168e-2 3.634501746599e-2 1.744348411147e-3 3.366717522436e-2 4.776983298177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996365570443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854157042747e-1 5.146211941419e-1 4.467864630399e-1 7.667714571286e-1 4.476511902887e-1 5.083506587760e-1 1.668968546062e-1 4.973611644288e-1 4.835250773031e-2 3.449823716220e-2 1.822697956401e-3 3.225991258049e-2 4.557752832883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993540348280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817480748898e-1 5.181274057080e-1 4.435530176142e-1 7.538202034292e-1 4.468784061631e-1 5.127850376570e-1 1.685801565212e-1 5.025280436468e-1 4.865124887833e-2 3.624818831975e-2 1.609167805676e-3 3.289490042167e-2 4.611649722577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995084496037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752765946199e-1 5.185670408272e-1 4.479611277428e-1 7.477425795166e-1 4.419946717822e-1 5.088377263381e-1 1.874561773776e-1 5.011289120822e-1 4.922645741976e-2 3.568577313537e-2 2.610913692461e-3 3.248854855409e-2 4.610797294840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009670891206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923552725214e-1 5.110662218233e-1 4.704740866051e-1 7.502546810677e-1 4.403592015550e-1 4.747762363400e-1 1.850361297477e-1 5.228253421138e-1 4.622323910126e-2 2.599729322081e-2 5.773016190629e-3 3.569132046044e-2 4.883885045911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000320302645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743526641119e-1 5.191542216482e-1 4.433857774940e-1 7.614580943926e-1 4.436558829991e-1 5.068440225951e-1 1.781248142984e-1 5.077299918072e-1 4.752635042531e-2 3.381788044278e-2 1.771797832527e-3 3.482325351652e-2 4.767555108120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994426232962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751022024362e-1 5.203923748547e-1 4.467135975086e-1 7.479926526684e-1 4.424118609709e-1 5.034752927282e-1 1.832095274738e-1 5.105217304307e-1 4.733922678139e-2 3.327443443560e-2 3.160458662164e-3 3.341549711958e-2 4.741737689175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016446189496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955419128435e-1 5.068725793103e-1 4.860223268230e-1 7.521433014030e-1 4.459429950849e-1 4.590381770527e-1 1.915639154524e-1 5.179837749447e-1 4.528947086431e-2 2.558216328346e-2 6.998485446316e-3 3.508526428023e-2 4.838182270740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990363101695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746165056961e-1 5.203118328550e-1 4.415622672359e-1 7.507071852952e-1 4.391905549018e-1 5.122605582362e-1 1.787588398582e-1 5.071815843224e-1 4.811031521138e-2 3.581202054611e-2 2.863159694687e-3 3.249756083519e-2 4.649071700659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992751897512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747921826747e-1 5.214745338296e-1 4.420520022132e-1 7.491587442430e-1 4.410647189112e-1 5.080417092415e-1 1.792862960197e-1 5.125767672818e-1 4.778800461522e-2 3.274954345848e-2 2.391838179800e-3 3.347513986074e-2 4.790041698302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996401736701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709553295247e-1 5.223731113007e-1 4.479165012389e-1 7.477524481432e-1 4.384959459769e-1 5.052358346176e-1 1.812289330956e-1 5.138842704052e-1 4.759442932895e-2 3.287659220772e-2 2.355399894229e-3 3.799293506243e-2 4.774000590445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025262173275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003030715310e-1 5.028251611718e-1 4.709497778590e-1 7.788530824278e-1 4.474054073879e-1 4.723294112162e-1 1.771676059057e-1 5.135214464325e-1 4.581267066695e-2 2.662360105985e-2 5.606160785486e-3 3.545889163504e-2 4.840588519594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993216105888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780585386336e-1 5.186004228301e-1 4.390687348112e-1 7.551328597715e-1 4.432203440024e-1 5.130284736243e-1 1.763749287202e-1 5.072919976501e-1 4.732079186839e-2 3.449847653590e-2 1.738039744554e-3 3.170797562143e-2 4.717452207482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994618631914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772590147696e-1 5.183459904044e-1 4.389626063114e-1 7.594146832525e-1 4.402222642658e-1 5.091754498284e-1 1.780928018633e-1 5.111030435337e-1 4.737943845441e-2 3.244681832956e-2 2.096070709320e-3 3.254414920116e-2 4.757630098988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000196580395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781338126697e-1 5.184963931832e-1 4.502861337098e-1 7.490482701024e-1 4.421740235049e-1 5.061380690163e-1 1.769991387114e-1 5.094903303110e-1 4.824160915046e-2 3.434732052421e-2 2.227827349275e-3 3.750977791274e-2 4.710387424950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020840650263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000095146821e-1 5.051980462688e-1 4.726037574341e-1 7.626761464930e-1 4.503793488475e-1 4.715925683593e-1 1.831184116947e-1 5.141682189251e-1 4.548274488031e-2 2.598577066711e-2 5.825904709841e-3 3.522396314688e-2 4.857625415464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994867645356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787006054829e-1 5.190610883800e-1 4.483491962491e-1 7.518711756578e-1 4.450080856739e-1 5.063791845144e-1 1.753030538915e-1 5.048979908111e-1 4.823089714568e-2 3.512383498542e-2 2.643148856873e-3 3.259568935776e-2 4.670369434924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993255553804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767571392979e-1 5.192848884166e-1 4.395840455081e-1 7.558059757657e-1 4.407293606178e-1 5.093255769998e-1 1.752033934397e-1 5.133872449836e-1 4.704121105270e-2 3.298287976634e-2 1.823082599012e-3 3.324174907873e-2 4.808900627802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993421298060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761723368973e-1 5.200614016601e-1 4.468093474635e-1 7.510081045412e-1 4.402666678360e-1 5.042945447329e-1 1.791295478044e-1 5.106874794088e-1 4.770050452590e-2 3.356412160207e-2 2.815738778173e-3 3.376299471548e-2 4.714850809408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993957379684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760796081950e-1 5.189359611096e-1 4.489021802030e-1 7.482809743817e-1 4.436600036832e-1 5.053782142691e-1 1.848616567086e-1 5.010857438190e-1 4.903037251683e-2 3.627493424049e-2 2.823054407184e-3 3.302474781635e-2 4.561992833395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009869058012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881031620320e-1 5.122212765357e-1 4.610875962873e-1 7.644598801695e-1 4.408735894549e-1 4.796263403148e-1 1.805279482972e-1 5.210875827838e-1 4.632621966636e-2 2.674649669733e-2 4.983289680925e-3 3.482887459867e-2 4.899680149388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996887089199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764487349875e-1 5.193131201862e-1 4.456663228913e-1 7.522587296857e-1 4.461130319770e-1 5.081199473019e-1 1.781707083498e-1 5.053223147497e-1 4.802165890269e-2 3.379368891709e-2 2.501947556246e-3 3.452424411148e-2 4.663263958207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994904316500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800610720334e-1 5.180475921586e-1 4.453497870655e-1 7.606221291659e-1 4.448761887170e-1 5.090572591367e-1 1.712922617897e-1 5.028388869389e-1 4.839571024329e-2 3.395755154147e-2 1.751021679285e-3 3.224158350840e-2 4.641327252184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002253852785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777616462823e-1 5.186919473683e-1 4.468634954358e-1 7.629791138248e-1 4.458719396710e-1 4.988275593941e-1 1.775107437934e-1 5.064113658531e-1 4.660963817428e-2 3.672104468464e-2 2.017414342554e-3 3.376053699274e-2 4.822740696850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999877676545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832554386962e-1 5.159231244528e-1 4.479540518677e-1 7.582618061338e-1 4.499642057331e-1 4.982248348497e-1 1.733564841026e-1 5.060916399640e-1 4.653323643934e-2 3.376135436686e-2 2.342719558035e-3 3.637405336243e-2 4.783472701879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995479023309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747666634434e-1 5.200453044823e-1 4.440660707501e-1 7.520165454487e-1 4.382255470174e-1 5.090206879362e-1 1.807540518114e-1 5.089562539088e-1 4.833448897562e-2 3.430541370165e-2 2.232044486599e-3 3.594992853199e-2 4.680602281496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009784520063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954599471301e-1 5.090564544559e-1 4.355930432334e-1 7.507144023213e-1 4.718901613373e-1 5.157823376141e-1 1.879496760900e-1 4.812976966186e-1 4.786112501976e-2 3.429215334321e-2 5.796552506383e-3 2.693572332862e-2 4.715524706402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984813225079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909634713670e-1 5.853425958231e-1 3.895721042717e-1 5.783864220236e-1 4.000052403071e-1 5.478259803894e-1 2.972246978181e-1 5.142741848733e-1 5.057843414203e-2 6.041527881346e-2 6.373155628211e-2 5.377337409187e-2 5.271988487567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015047165028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884858030241e-1 5.127367339188e-1 4.648422237026e-1 7.606923083195e-1 4.441304234105e-1 4.807438244423e-1 1.805929140724e-1 5.174666790710e-1 4.651055545228e-2 2.621466535803e-2 4.880111234167e-3 3.886498228594e-2 4.888594073599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016467194679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927205024961e-1 5.101711127646e-1 4.726922598988e-1 7.641513924919e-1 4.360108270105e-1 4.725912231004e-1 1.789683675480e-1 5.244743723706e-1 4.622822484638e-2 2.608007869374e-2 4.588078430438e-3 3.872607654024e-2 4.906467848747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981962100685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890840498436e-1 5.866904523083e-1 3.841369619444e-1 5.847169384714e-1 3.888577085658e-1 5.481549292694e-1 2.951817583246e-1 5.223576812769e-1 5.083868067697e-2 6.053494931568e-2 6.226314659002e-2 5.496293777986e-2 5.418190631841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015936821364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945898800699e-1 5.091869270388e-1 4.386096737382e-1 7.603472731244e-1 4.727399682843e-1 5.127110240590e-1 1.846439697995e-1 4.825019176752e-1 4.773631362889e-2 3.316506127767e-2 5.362369360730e-3 2.720009521572e-2 4.714234809128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011331982528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902230756728e-1 5.097684642931e-1 4.559852142736e-1 7.620484761678e-1 4.412855950233e-1 5.064427663033e-1 1.824731656740e-1 5.002634558405e-1 4.908247977418e-2 3.269135075322e-2 4.997639897827e-3 2.945624644072e-2 4.661405241332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995404039567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767426122335e-1 5.194745035533e-1 4.373537500634e-1 7.546883446544e-1 4.528491939104e-1 5.072682482360e-1 1.756667288047e-1 5.066391203682e-1 4.618527648213e-2 3.402288927905e-2 2.230734199755e-3 3.348455866347e-2 4.879807911844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996210739718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746333896385e-1 5.193306798880e-1 4.360571201420e-1 7.572343298280e-1 4.530074292610e-1 5.083963642814e-1 1.771586869023e-1 5.060356049981e-1 4.600791284392e-2 3.381272217389e-2 2.522842747626e-3 3.327960230586e-2 4.873405470725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016348537167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001072589205e-1 5.071469022502e-1 4.653012399322e-1 7.602053071298e-1 4.456436237803e-1 5.061097213522e-1 1.782266841822e-1 4.907195277684e-1 4.994416607073e-2 3.399853959428e-2 4.323072448245e-3 2.853714035896e-2 4.608535337893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026259258884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002867784773e-1 5.135426221900e-1 4.605548361748e-1 7.490474583976e-1 4.886710280134e-1 5.101456072819e-1 1.776281970059e-1 4.637348995199e-1 5.032206458706e-2 3.141435484103e-2 1.039857350049e-2 2.446512037281e-2 4.604771852223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978288264419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847285953976e-1 5.917392211612e-1 3.823680628142e-1 5.725355829462e-1 3.986032498630e-1 5.246644219118e-1 2.869813569105e-1 5.568741657542e-1 5.394437280567e-2 5.269928458882e-2 6.157317781826e-2 6.214897591936e-2 4.942779652788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992664416348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961817759964e-1 5.861715367026e-1 3.939270759618e-1 5.829039370951e-1 3.997508281028e-1 5.102834163442e-1 2.923094068558e-1 5.471973833481e-1 5.616039504520e-2 5.740717661547e-2 6.017613813433e-2 6.207839958099e-2 4.811694656483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025015594889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973272325944e-1 5.083780684300e-1 4.646963302952e-1 7.538723139850e-1 4.623764313084e-1 5.034888001095e-1 1.848423394732e-1 4.850199002384e-1 4.952894019440e-2 3.443852619612e-2 5.132056574861e-3 2.912051201282e-2 4.679414347654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991274465361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957083444833e-1 5.844218193033e-1 3.864192555927e-1 6.006748982168e-1 3.761296879136e-1 5.471926094348e-1 2.922563848307e-1 5.265150945893e-1 5.269862077449e-2 5.870373580256e-2 5.541730777777e-2 5.953454710800e-2 5.560215953318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973216650686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842053317365e-1 5.945312861348e-1 3.746853971563e-1 5.609555647448e-1 4.034673093827e-1 5.572661934039e-1 2.931513977026e-1 5.212503642310e-1 4.785978504843e-2 6.272936581213e-2 6.828526658652e-2 5.168460335661e-2 5.314478538971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022121732698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947963010872e-1 5.075063589812e-1 4.675752590274e-1 7.666390877251e-1 4.522204611426e-1 4.752608326803e-1 1.823873221487e-1 5.123486085645e-1 4.567297100608e-2 2.601427175169e-2 5.445244666137e-3 3.622048744159e-2 5.003452647541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993257001742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731053808289e-1 5.203629986856e-1 4.494177930948e-1 7.495923918239e-1 4.396700099744e-1 5.028729450105e-1 1.836138549423e-1 5.084940896467e-1 4.794250575236e-2 3.188792379148e-2 3.011961912287e-3 3.648527446061e-2 4.679987181799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976858683779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877834732194e-1 5.911522401322e-1 3.823091683309e-1 5.673318039143e-1 4.103508051412e-1 5.510600315789e-1 2.887488767820e-1 5.183154380444e-1 4.783924039804e-2 6.100969385027e-2 6.592545882647e-2 5.179041475059e-2 5.324203880997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992124888350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957289108903e-1 5.846899543246e-1 3.896751087148e-1 5.964292212809e-1 3.817347867800e-1 5.435728795201e-1 2.917395323198e-1 5.264730428434e-1 5.162490229386e-2 5.959377242227e-2 5.819497585294e-2 5.787387785380e-2 5.479392325323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019267188648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973444095022e-1 5.059792362277e-1 4.841073452020e-1 7.567719847548e-1 4.477788823733e-1 4.604762068387e-1 1.897766144206e-1 5.158418980649e-1 4.568147612443e-2 2.542026387751e-2 7.092066829686e-3 3.513948519225e-2 4.785731923945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994419990014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840112343055e-1 5.164977387536e-1 4.477896538602e-1 7.537523183057e-1 4.445284024292e-1 5.002331148450e-1 1.767159200332e-1 5.073508648735e-1 4.707872593340e-2 3.245835176436e-2 3.043051226259e-3 3.370935520233e-2 4.725125848205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974020875398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862937989573e-1 5.919252191487e-1 3.875034092937e-1 5.756718044256e-1 3.877981149125e-1 5.484544112701e-1 2.899475284147e-1 5.273133462139e-1 4.894390468148e-2 5.956319273541e-2 6.384028913604e-2 5.344187028858e-2 5.332398592008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030740097954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985724375757e-1 5.100129381895e-1 4.437538697562e-1 7.701415633381e-1 5.077995057235e-1 5.144033973796e-1 1.758603071657e-1 4.504092762070e-1 4.898512233496e-2 3.183717868132e-2 9.317160670119e-3 2.347209682333e-2 4.617524410848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994177128110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776179891201e-1 5.181138476048e-1 4.535340780323e-1 7.414046157940e-1 4.416924379393e-1 5.081390394855e-1 1.892529674801e-1 4.978554774389e-1 4.989094604653e-2 3.611539643276e-2 3.171801582532e-3 3.235308481326e-2 4.503544634055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988692893073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778369039858e-1 5.190135377342e-1 4.472936143303e-1 7.520997433914e-1 4.409606698711e-1 5.050627032448e-1 1.773344882507e-1 5.055904517445e-1 4.794228846332e-2 3.325698199480e-2 2.863930529509e-3 3.305133264009e-2 4.638624689248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034529912033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114323822974e-1 5.022996523611e-1 4.632806866528e-1 7.632697632816e-1 4.827469581198e-1 5.031763479526e-1 1.825328018397e-1 4.651656598376e-1 4.927765449233e-2 3.006735384399e-2 9.550278980310e-3 2.603263659337e-2 4.569773578015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984543006699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820120301819e-1 5.897607169044e-1 3.896400788251e-1 5.766388033927e-1 3.871156580972e-1 5.443726429243e-1 3.046754405408e-1 5.211133214238e-1 5.068086048528e-2 6.203271395928e-2 6.204252778904e-2 5.908338590896e-2 5.537482626653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019816233352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018228671628e-1 5.053952814987e-1 4.730206341494e-1 7.577597966073e-1 4.517625591580e-1 4.715222782320e-1 1.851045026988e-1 5.116163081046e-1 4.564349109519e-2 2.596360027722e-2 5.924483889584e-3 3.549514309023e-2 4.878528738794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018293534527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961790397149e-1 5.068555018803e-1 4.647628070877e-1 7.541385901277e-1 4.499466676475e-1 4.974987171741e-1 1.925058280406e-1 4.936791280260e-1 4.847722749321e-2 3.164360833726e-2 5.916932039395e-3 3.057988565819e-2 4.610960130027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014088562711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892562472771e-1 5.103062135594e-1 4.579952828542e-1 7.668882473713e-1 4.507848874459e-1 4.974455979076e-1 1.851015898813e-1 4.933227110753e-1 4.809286520282e-2 3.193398508292e-2 5.985348384137e-3 3.035359472017e-2 4.662199194879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983728666580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927960914209e-1 5.859009913765e-1 3.915587686628e-1 5.810306187367e-1 3.886156490737e-1 4.979903607623e-1 2.919779071890e-1 5.695963708830e-1 5.293492613739e-2 4.919954492921e-2 6.623257622358e-2 6.517998908227e-2 5.071487210267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991945651481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978431317506e-1 5.825352021048e-1 3.867981237013e-1 5.956470641249e-1 4.008303590335e-1 4.924983713699e-1 2.944139396310e-1 5.558396852719e-1 5.619927270889e-2 5.538371270588e-2 6.035075620197e-2 6.290898797401e-2 5.069704490230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007979863882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878324203080e-1 5.128641282640e-1 4.539509740883e-1 7.528351711246e-1 4.443118505447e-1 5.064762113143e-1 1.883818056060e-1 4.968457983621e-1 4.869350823278e-2 3.372283215494e-2 5.254006625053e-3 3.026047085744e-2 4.655068639934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015636970312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893198065797e-1 5.120084532903e-1 4.698861811233e-1 7.557189495810e-1 4.419053611645e-1 4.765825002183e-1 1.849797878258e-1 5.224942080477e-1 4.623136589635e-2 2.596008263000e-2 5.105799500192e-3 3.633181106734e-2 4.911266338751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998094522876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740615538877e-1 5.211462081049e-1 4.350712022951e-1 7.532825253865e-1 4.484857175619e-1 5.101168099661e-1 1.807852183295e-1 5.072619471750e-1 4.700559333386e-2 3.389014888638e-2 2.485999028522e-3 3.582772037618e-2 4.867387854459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994117425664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741296668411e-1 5.209268095919e-1 4.449359692216e-1 7.495922668176e-1 4.409287795690e-1 5.021497722208e-1 1.821298313045e-1 5.120056933816e-1 4.651227003511e-2 3.338531646591e-2 3.311917167342e-3 3.553014900025e-2 4.857898404745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016550440516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931634938643e-1 5.088569191009e-1 4.621163534053e-1 7.578597344741e-1 4.442407180564e-1 4.849215189185e-1 1.841792372740e-1 5.188402062831e-1 4.663064899476e-2 2.648471487388e-2 4.780039853176e-3 3.591866208431e-2 4.855819333369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992925656886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749067845347e-1 5.214425922484e-1 4.463809249979e-1 7.482239637227e-1 4.422430583123e-1 5.093184422331e-1 1.778997950791e-1 5.071058061712e-1 4.829056499500e-2 3.411592887077e-2 2.370498432883e-3 3.369501554854e-2 4.693228173899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993482900570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756597678641e-1 5.203249629544e-1 4.452592721386e-1 7.538314903460e-1 4.377966954999e-1 5.035299304764e-1 1.776444200812e-1 5.147118208677e-1 4.763001608411e-2 3.320496662885e-2 2.314041996887e-3 3.381721438851e-2 4.775830124354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997420187853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773675520697e-1 5.185036278406e-1 4.455783562265e-1 7.599379883366e-1 4.411883730079e-1 5.035773427646e-1 1.749518095529e-1 5.111282532491e-1 4.672268236793e-2 3.294691678152e-2 2.057861410273e-3 3.538717770886e-2 4.807224653699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997031802029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805456539464e-1 5.175128976118e-1 4.460480743641e-1 7.619661626070e-1 4.422353568372e-1 5.053981110232e-1 1.715134364265e-1 5.085995621300e-1 4.677263210610e-2 3.266168579310e-2 1.762030858821e-3 3.430268079278e-2 4.771351753246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019046594434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977023572255e-1 5.074780283110e-1 4.681299829334e-1 7.630756241195e-1 4.523960248299e-1 5.003325877008e-1 1.779178521740e-1 4.881833858631e-1 4.976387866469e-2 3.480615737537e-2 4.767287935172e-3 2.857859255661e-2 4.591483474458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993754368020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712197569553e-1 5.214805194651e-1 4.374542852804e-1 7.504810196460e-1 4.494407360830e-1 5.119553768171e-1 1.829310330959e-1 5.029375756576e-1 4.733040106869e-2 3.572358248189e-2 2.709448837428e-3 3.225958222029e-2 4.783105041125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017504278455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961725224839e-1 5.070218439524e-1 4.525809883500e-1 7.516273324637e-1 4.788457309485e-1 5.075136778970e-1 1.907014897823e-1 4.717322650486e-1 4.775483947492e-2 3.206905259705e-2 6.961775891992e-3 2.827068637023e-2 4.625207319422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997757970257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002538230171e-1 5.828666403491e-1 4.013087566768e-1 6.010758680953e-1 3.834580315748e-1 5.096672949341e-1 2.885701209350e-1 5.494450710586e-1 5.689113598162e-2 5.844372587074e-2 5.952347058328e-2 5.748164617960e-2 4.877238500078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018239323036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899347734721e-1 5.136086919062e-1 4.642437118284e-1 7.461005405124e-1 4.670475286301e-1 5.022081502821e-1 1.901996681698e-1 4.822498866899e-1 4.828590334046e-2 3.337934660750e-2 6.747511001485e-3 2.723583416409e-2 4.699777643174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993333689075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915926167453e-1 5.850054780922e-1 4.101425047383e-1 5.693643279657e-1 3.896649962718e-1 5.079703114327e-1 2.994431113366e-1 5.550894613571e-1 5.382408483290e-2 5.090439211041e-2 6.741189688833e-2 6.596789179285e-2 4.695261551121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000795573567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012874441911e-1 5.806140422761e-1 3.945780635724e-1 6.037719405375e-1 3.839902694655e-1 5.132358970003e-1 2.912882488751e-1 5.498772209647e-1 5.829787561323e-2 6.080021408058e-2 5.724457298213e-2 5.645885434276e-2 4.935092966601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018895341829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922068361542e-1 5.086610228143e-1 4.528010390517e-1 7.527988295590e-1 4.833638072473e-1 5.090456461160e-1 1.915006725744e-1 4.673879491395e-1 4.777606506076e-2 3.270649928456e-2 7.129088575400e-3 2.766676725895e-2 4.585111899270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991901691254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788148491317e-1 5.183094486002e-1 4.440356660063e-1 7.560421456743e-1 4.368126037339e-1 5.082635070824e-1 1.746747817958e-1 5.132228760795e-1 4.745231674909e-2 3.205459382468e-2 1.930487002118e-3 3.276428997915e-2 4.752412559478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991178072239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738386644632e-1 5.206358795242e-1 4.346689861599e-1 7.489882643843e-1 4.438469165477e-1 5.112440485737e-1 1.832197606615e-1 5.097956811883e-1 4.618005617757e-2 3.316996676895e-2 2.732981898192e-3 3.375614288379e-2 4.910072300745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996161805467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755960356017e-1 5.211854317511e-1 4.411262571683e-1 7.491929528179e-1 4.507363520079e-1 5.064435242840e-1 1.801702003824e-1 5.064424085093e-1 4.611463350697e-2 3.336010340820e-2 2.863328874173e-3 3.386726575784e-2 4.906331139729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993366692314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803217070739e-1 5.175635839227e-1 4.502250153298e-1 7.562394734547e-1 4.380393664748e-1 5.050483591719e-1 1.758003553874e-1 5.062934476520e-1 4.810749972352e-2 3.279854175587e-2 2.805014605992e-3 3.354096969710e-2 4.658335806391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993683597796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814305830143e-1 5.169759092267e-1 4.459044697663e-1 7.587123234626e-1 4.415915202261e-1 5.029472953850e-1 1.733962271020e-1 5.108052154298e-1 4.676232162046e-2 3.247465470458e-2 2.064576765929e-3 3.281525987919e-2 4.780324121273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995505684190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809469425995e-1 5.173203803157e-1 4.418984911522e-1 7.584592196958e-1 4.452146166813e-1 5.107369370267e-1 1.731143027282e-1 5.065117995521e-1 4.752388338242e-2 3.245908659951e-2 1.730794006557e-3 3.227536143006e-2 4.731386902003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993918443854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785457884589e-1 5.183874556502e-1 4.483856134530e-1 7.543668343558e-1 4.426738016713e-1 5.035113379432e-1 1.783367600506e-1 5.057238643867e-1 4.795451555357e-2 3.272334113456e-2 2.624028238478e-3 3.371132487919e-2 4.697377807856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017960582742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959374961447e-1 5.087165859340e-1 4.824917826417e-1 7.484689728034e-1 4.470144991083e-1 4.655781212026e-1 1.896336025590e-1 5.174570909439e-1 4.559600118150e-2 2.476962645654e-2 6.642227019578e-3 3.687070206112e-2 4.878387468556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996344115036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736220015875e-1 5.208917780945e-1 4.435444209817e-1 7.499573385553e-1 4.446704473017e-1 5.094132485416e-1 1.816222216991e-1 5.069592158791e-1 4.844044621225e-2 3.386651469236e-2 2.590879085843e-3 3.406755344242e-2 4.669804896266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994653358395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774814403839e-1 5.187258214133e-1 4.484544593558e-1 7.561776978422e-1 4.404824037141e-1 5.044271878224e-1 1.778819703210e-1 5.065576261341e-1 4.809589609590e-2 3.388059182229e-2 2.458820928703e-3 3.325881650752e-2 4.677062605386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020083797490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935747319258e-1 5.101002441054e-1 4.499289688809e-1 7.553050533982e-1 4.761960901913e-1 5.044564857829e-1 1.863227819992e-1 4.813424854590e-1 4.770366851804e-2 3.341035404263e-2 5.725592170574e-3 2.876569926655e-2 4.725164174938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988276968403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941896995129e-1 5.868003616260e-1 3.867598593598e-1 5.896220885064e-1 3.989737379316e-1 5.412512435059e-1 2.893345328205e-1 5.180849510437e-1 4.978771862746e-2 6.282258912753e-2 5.745748970172e-2 5.739808275129e-2 5.579461388847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997924733328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723664073984e-1 5.210420609313e-1 4.457436519787e-1 7.551855801115e-1 4.407704442392e-1 5.060827358176e-1 1.819491210327e-1 5.076976628051e-1 4.812933077640e-2 3.463685091278e-2 2.187668448019e-3 3.485920210406e-2 4.727401677226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009550179872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842025495163e-1 5.161217021053e-1 4.731913322110e-1 7.562913787114e-1 4.410194977094e-1 4.702781608360e-1 1.840077669532e-1 5.222860396452e-1 4.594898997476e-2 2.534788390330e-2 6.071076148732e-3 3.565181133956e-2 4.913199081790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970190191379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882560704590e-1 5.921616521556e-1 3.926682449718e-1 5.699096436529e-1 3.828003306485e-1 5.510412540728e-1 2.833479580444e-1 5.325777508210e-1 5.039534950875e-2 5.594979300929e-2 6.357243933216e-2 5.662530063263e-2 5.088440407029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035598950221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.079421528300e-1 5.033007247116e-1 4.730077064646e-1 7.673794755526e-1 4.669295791743e-1 4.743511834871e-1 1.797042501945e-1 5.013967824154e-1 4.669529034829e-2 2.662922969244e-2 8.940678573687e-3 3.029268047512e-2 4.902921630094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017996107481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943774141098e-1 5.086498581446e-1 4.426879140895e-1 7.671101291173e-1 4.593523766234e-1 5.069282296370e-1 1.770195051347e-1 4.954803372554e-1 4.777070474637e-2 3.636527771408e-2 4.313076012519e-3 2.996532654265e-2 4.797595835405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003077010175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827541941661e-1 5.150553397383e-1 4.428081290972e-1 7.649917915375e-1 4.496814265842e-1 5.044068716575e-1 1.735941979236e-1 5.029244220564e-1 4.672708265812e-2 3.500795328031e-2 1.966977282677e-3 3.560426182042e-2 4.755436237276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998502540679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771357612730e-1 5.181683887471e-1 4.437314373651e-1 7.512572941347e-1 4.518572455849e-1 5.022915396424e-1 1.831038758404e-1 5.026359864677e-1 4.717991100682e-2 3.494401483139e-2 2.588591114016e-3 3.605754984041e-2 4.755094483062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994304623386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769425782178e-1 5.197998868346e-1 4.471089882210e-1 7.520239651117e-1 4.467985013688e-1 5.087552585049e-1 1.799722753630e-1 4.973924388111e-1 4.933177183091e-2 3.376066224773e-2 2.732652655862e-3 3.398796800069e-2 4.569767621799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993110681728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.810796624575e-1 5.900171075361e-1 3.808820970547e-1 5.841077953398e-1 3.924839963685e-1 5.497449088909e-1 3.002575581332e-1 5.235840617310e-1 5.047820139296e-2 6.424550849810e-2 6.242246162353e-2 5.791003943158e-2 5.589728327021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969461437267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950780142406e-1 5.860993120811e-1 3.965116236443e-1 5.776191565495e-1 3.907039775915e-1 5.462666227163e-1 2.841968916439e-1 5.208160798091e-1 5.012493406896e-2 5.552083966100e-2 6.168139482920e-2 5.400313749975e-2 5.083945293175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016131703021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918251786082e-1 5.117577052108e-1 4.771813484895e-1 7.633546550146e-1 4.472098588575e-1 4.657313980721e-1 1.798833771532e-1 5.175018323050e-1 4.599838003059e-2 2.567678217325e-2 5.626706729584e-3 3.533007911023e-2 4.905440126676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995870351880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772816202026e-1 5.190325325698e-1 4.455473944231e-1 7.534400712980e-1 4.445611102455e-1 5.071865010126e-1 1.790723854125e-1 5.054220546830e-1 4.804112904101e-2 3.363612658882e-2 2.413879059000e-3 3.349826054291e-2 4.673728680070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997428873909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782844366784e-1 5.188357271243e-1 4.422765253415e-1 7.581206988070e-1 4.415472306015e-1 5.066758847362e-1 1.759241521594e-1 5.117643498723e-1 4.703804986970e-2 3.266277904947e-2 1.767781394087e-3 3.401318507859e-2 4.851807319646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014544454848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905360070478e-1 5.115808137627e-1 4.420988888018e-1 7.531478717827e-1 4.744882441057e-1 5.124067929598e-1 1.864815110843e-1 4.828008316527e-1 4.766559869587e-2 3.335085512197e-2 5.844408110726e-3 2.713643904383e-2 4.700619267756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992858822181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775293056971e-1 5.197748854336e-1 4.479920623449e-1 7.508088433882e-1 4.384308631551e-1 5.081157092871e-1 1.774573267471e-1 5.076668626894e-1 4.855209768622e-2 3.358908130210e-2 2.600529772852e-3 3.370830277499e-2 4.663295190184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993689289084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789090430382e-1 5.190752997762e-1 4.390847868141e-1 7.505278205572e-1 4.486430586286e-1 5.067065473724e-1 1.788134207416e-1 5.076300312119e-1 4.606388524890e-2 3.336642772645e-2 2.721063111838e-3 3.314698890319e-2 4.900091595357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979306828670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862511671466e-1 5.887324215957e-1 4.106407667404e-1 5.718151088720e-1 3.853457629012e-1 5.028636855969e-1 2.916697334599e-1 5.625277421363e-1 5.337446329990e-2 5.100066648555e-2 6.461311559145e-2 6.239517183226e-2 4.807702301168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015323344148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914616097457e-1 5.112696041966e-1 4.559878330826e-1 7.502711579626e-1 4.558966090607e-1 5.090108002278e-1 1.870856508733e-1 4.917224830504e-1 4.788210121783e-2 3.260742435193e-2 6.218892648661e-3 2.876675152175e-2 4.714242620859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996992727206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744218777876e-1 5.199175120802e-1 4.426945634764e-1 7.579449447204e-1 4.393408507454e-1 5.095756670771e-1 1.763809525508e-1 5.121851265570e-1 4.755646504735e-2 3.472549984424e-2 1.650997811549e-3 3.282845621558e-2 4.776981329222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002393256122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796480993299e-1 5.163825630612e-1 4.483032711748e-1 7.640137430337e-1 4.392210489033e-1 5.085335046063e-1 1.752437248872e-1 5.057899207908e-1 4.871454959105e-2 3.584866438217e-2 1.697582022909e-3 3.278539960396e-2 4.621118473409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995101300449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734233762507e-1 5.210657716347e-1 4.384498335079e-1 7.512484363607e-1 4.487463863782e-1 5.128165897463e-1 1.803071846444e-1 5.023668647268e-1 4.773373995294e-2 3.611798278116e-2 2.495006491086e-3 3.305674460129e-2 4.727338337255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019420656159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910142645049e-1 5.088800161150e-1 4.633235591743e-1 7.638148123435e-1 4.479839169185e-1 5.068864070644e-1 1.833074896227e-1 4.902994803557e-1 4.975565077522e-2 3.423733259868e-2 5.464137362105e-3 2.915448941725e-2 4.529909990723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001803727541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820022086207e-1 5.163324679329e-1 4.512455245305e-1 7.609506310830e-1 4.392034916972e-1 5.095726630147e-1 1.728023775951e-1 5.032235800981e-1 4.953325818590e-2 3.690282089069e-2 1.783168197084e-3 3.305865989519e-2 4.519287580021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999986572209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723763586053e-1 5.205588584469e-1 4.410820622233e-1 7.598791842007e-1 4.436264313785e-1 5.091761972596e-1 1.772696342386e-1 5.108411379463e-1 4.752109033764e-2 3.546524827677e-2 1.633158868585e-3 3.265929438915e-2 4.789791603753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012950691869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932348983157e-1 5.102567527642e-1 4.454972016807e-1 7.438089239708e-1 4.745094313041e-1 5.090882679150e-1 1.904239344818e-1 4.837005730628e-1 4.714593374335e-2 3.342364164775e-2 6.696660475381e-3 2.787345979301e-2 4.729101271449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998394223697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761290894103e-1 5.192809617146e-1 4.394666097529e-1 7.573437387682e-1 4.405622756875e-1 5.110298646688e-1 1.772573174126e-1 5.126021536967e-1 4.719075182286e-2 3.308382742202e-2 1.800015299221e-3 3.414676064215e-2 4.850085739957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993386853481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781915891668e-1 5.197838783265e-1 4.414308396945e-1 7.511439609226e-1 4.445746046200e-1 5.094445364234e-1 1.734957005033e-1 5.107210099525e-1 4.726816772184e-2 3.352640252054e-2 1.826740041427e-3 3.413455025258e-2 4.784487333484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999452457679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794518683096e-1 5.169249722778e-1 4.433915708025e-1 7.612610306934e-1 4.386517291454e-1 5.085275086685e-1 1.777492739027e-1 5.098378892744e-1 4.796673813399e-2 3.306944859557e-2 2.221220207663e-3 3.351835237350e-2 4.688085529412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987117790439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937406695591e-1 5.853958338123e-1 4.024465883927e-1 5.837600211263e-1 3.890579612938e-1 5.380835503364e-1 2.924305809679e-1 5.211242800432e-1 5.041150988521e-2 5.832522018682e-2 6.276627727279e-2 5.750200052329e-2 5.207329703930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979824770653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868333565129e-1 5.863513869547e-1 3.842687962854e-1 5.816701252724e-1 3.998904645941e-1 5.486666258173e-1 2.942677752666e-1 5.178402211203e-1 4.938420909561e-2 6.252508224098e-2 6.080390053777e-2 5.328768924897e-2 5.403513770593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016558490377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947463824710e-1 5.076864877873e-1 4.621509083470e-1 7.634372523720e-1 4.461693105482e-1 4.793189175353e-1 1.814867992742e-1 5.197859570549e-1 4.634166921954e-2 2.662343099549e-2 4.596586661056e-3 3.506332050254e-2 4.915146760869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993876904900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727038024360e-1 5.208599782230e-1 4.489057916387e-1 7.507157310830e-1 4.349341176422e-1 5.075455964359e-1 1.810427885885e-1 5.110689339185e-1 4.933551265275e-2 3.299898882089e-2 2.456640786779e-3 3.449427145314e-2 4.681475122077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022848652576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955789524461e-1 5.085181512977e-1 4.575618563552e-1 7.641121345320e-1 4.546798989959e-1 4.833454823828e-1 1.778698752570e-1 5.162248182477e-1 4.625475568016e-2 2.708132631889e-2 3.226510306702e-3 3.775947843054e-2 5.063541232560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015354979559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965675251578e-1 5.082896362110e-1 4.393351320073e-1 7.628811257886e-1 4.665008044188e-1 5.152673656375e-1 1.787042794523e-1 4.856083057493e-1 4.900389107170e-2 3.339274785000e-2 3.967237248735e-3 2.877286610343e-2 4.706406286278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993104863388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794382298258e-1 5.188192151450e-1 4.487294260923e-1 7.527046276432e-1 4.392046895799e-1 5.059842092602e-1 1.762922448798e-1 5.074744466295e-1 4.832132350298e-2 3.391838196570e-2 2.438420555394e-3 3.342102619843e-2 4.635862210974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997265781380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778627377621e-1 5.184297735676e-1 4.402687226544e-1 7.584380189375e-1 4.446947324410e-1 5.109270232622e-1 1.758041090674e-1 5.077597579676e-1 4.850251420159e-2 3.262540706142e-2 2.360774917610e-3 3.194917881889e-2 4.764303072106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979900618677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833858818730e-1 5.902498084784e-1 3.924664996436e-1 5.777398055780e-1 3.834747842330e-1 5.446639735028e-1 2.975053511221e-1 5.258295325840e-1 5.118909556767e-2 5.938180950954e-2 6.326397279975e-2 5.814083914788e-2 5.260926463719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014405381379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907909617437e-1 5.107166785472e-1 4.456586005426e-1 7.545457006624e-1 4.626946637835e-1 5.091302039849e-1 1.850306401719e-1 4.922844767069e-1 4.801168768514e-2 3.341970728678e-2 4.941923497240e-3 2.945627252051e-2 4.772386424579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989895241608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752362032007e-1 5.212257892320e-1 4.387523800286e-1 7.494027844106e-1 4.444187861627e-1 5.109367946008e-1 1.782358719483e-1 5.076526368021e-1 4.782420637888e-2 3.329875158147e-2 2.365242617087e-3 3.325505344248e-2 4.729074120238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992703456769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746179024469e-1 5.195241997185e-1 4.494703077715e-1 7.515237374401e-1 4.340760216931e-1 5.030449122557e-1 1.832415940232e-1 5.142059191903e-1 4.776770169720e-2 3.195950544867e-2 3.018262065954e-3 3.344088230863e-2 4.681251070913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014829530940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971658021493e-1 5.081935014234e-1 4.492926553067e-1 7.486329088477e-1 4.749892127338e-1 5.054224782460e-1 1.881208007254e-1 4.813823342628e-1 4.719470094260e-2 3.284227974672e-2 6.774738165361e-3 2.781173345435e-2 4.700638493591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978622844187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876827954162e-1 5.863782039915e-1 3.857509219691e-1 5.795471868368e-1 4.021337865657e-1 5.459629184824e-1 2.952459754821e-1 5.161436067336e-1 4.926866424289e-2 6.168006743011e-2 6.176613638313e-2 5.373982632613e-2 5.332275432743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016263476145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926361348639e-1 5.097089385499e-1 4.623161963566e-1 7.587973009306e-1 4.463340483501e-1 4.817344044357e-1 1.811012595745e-1 5.206126145615e-1 4.648206498270e-2 2.665812264554e-2 4.645990578713e-3 3.626304727503e-2 4.897335304054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998944502028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772750809381e-1 5.181910615006e-1 4.446754355638e-1 7.628384412262e-1 4.403260375014e-1 5.062436482035e-1 1.781933928109e-1 5.055598809360e-1 4.809178833952e-2 3.378926989927e-2 2.370551801024e-3 3.455013721378e-2 4.683977609390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994561895232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748184447029e-1 5.201330734732e-1 4.415902940430e-1 7.541897138271e-1 4.425036154854e-1 5.120075767046e-1 1.767651880898e-1 5.098597448907e-1 4.779363228372e-2 3.247037713258e-2 2.002615158307e-3 3.305668181908e-2 4.737093762190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998382885630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780127870713e-1 5.181932741433e-1 4.443785193961e-1 7.557732279477e-1 4.409804115692e-1 5.070557544502e-1 1.796447934374e-1 5.102049678668e-1 4.738666161154e-2 3.295851765816e-2 2.551505825596e-3 3.352802960854e-2 4.771443504433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999568807051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760873335862e-1 5.189902272527e-1 4.533333280478e-1 7.533397595942e-1 4.405235788691e-1 4.998707673183e-1 1.794398313039e-1 5.112951870624e-1 4.733705154493e-2 3.314407756676e-2 2.861330090017e-3 3.610148168915e-2 4.724485312566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018571778552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951086476752e-1 5.079164206580e-1 4.677149851191e-1 7.627930844059e-1 4.456818039276e-1 4.765504394500e-1 1.804698345937e-1 5.204174207047e-1 4.599962957983e-2 2.640549517807e-2 4.761189776292e-3 3.569442216891e-2 4.905840531508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995488389859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772828196044e-1 5.191568325194e-1 4.383930659742e-1 7.513106256491e-1 4.468574010495e-1 5.064205381760e-1 1.798187493504e-1 5.105831327481e-1 4.613750568939e-2 3.297012046520e-2 2.706937986308e-3 3.468609421849e-2 4.916456642813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994536433529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769917652772e-1 5.189843901618e-1 4.455470476533e-1 7.573549324946e-1 4.367826576867e-1 5.093761950495e-1 1.746249403446e-1 5.124204578107e-1 4.797136433284e-2 3.220154501539e-2 1.953080948479e-3 3.322742378150e-2 4.710063297248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998299558922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793364479459e-1 5.172048585138e-1 4.480975225917e-1 7.573026812755e-1 4.415278071439e-1 5.063888640480e-1 1.766985692113e-1 5.074329110240e-1 4.796338542382e-2 3.263250644544e-2 2.355118616113e-3 3.472096589794e-2 4.663792078469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996871829764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785046238556e-1 5.183627764314e-1 4.383454183134e-1 7.602845848438e-1 4.425578231746e-1 5.124071490032e-1 1.732358729832e-1 5.100730447797e-1 4.775483647348e-2 3.318948742270e-2 1.769132439356e-3 3.290623896383e-2 4.748084107968e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995585995797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209423655305e0 4.038741695999e-1 1.174068623645e0 1.132513511017e0 1.874856590503e0 1.441168863430e-1 7.777460573199e-2 -6.942047755189e-2 5.384321110096e-3 1.723858009016e-2 1.252044267902e-2 9.788897691067e-3 3.446189632717e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983305855164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198452832696e0 4.097031323603e-1 1.686709742061e0 1.131302430980e0 1.346587834358e0 -9.623107966742e-3 7.665523409264e-2 9.565238799646e-2 3.992933729202e-3 1.142407405293e-2 1.278484396614e-2 1.496144972092e-2 4.702067116451e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983760281476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204607651061e0 4.069453364602e-1 1.690390313861e0 1.126059786418e0 1.350759458231e0 -1.052649729332e-2 7.522236114886e-2 9.276389967701e-2 3.886023661568e-3 1.141458928394e-2 1.272465102392e-2 1.491111076580e-2 4.601597178686e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972683009022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174847657204e0 4.219993831971e-1 1.145233015652e0 1.137834401397e0 1.853967026149e0 1.593794685631e-1 8.735429161475e-2 -5.818532081853e-2 5.727087601704e-3 1.774866316340e-2 1.283025798274e-2 1.016262263469e-2 3.784454680054e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003859498735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243017569670e0 3.857137225513e-1 1.701146022460e0 1.137053848307e0 1.357180016586e0 -1.892533654944e-2 7.145486958136e-2 8.084189727526e-2 3.966776028692e-3 1.090465654328e-2 1.229878683575e-2 1.448411735055e-2 4.722552095717e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990340391324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210190444054e0 4.030955921368e-1 1.692197302573e0 1.127655542361e0 1.355505048365e0 -1.199781677106e-2 7.446425058215e-2 9.172582732349e-2 4.088733562608e-3 1.119364100398e-2 1.275431662983e-2 1.472612195683e-2 4.741387546804e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991865447127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226100757190e0 3.958420204785e-1 1.170835908491e0 1.135062221763e0 1.868812293092e0 1.391979101823e-1 7.597713001093e-2 -6.687647367091e-2 4.930906505817e-3 1.674477968778e-2 1.241471153973e-2 9.242951699439e-3 3.580330157208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998827446525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223879043783e0 3.974291621880e-1 1.665324959244e0 1.123777808076e0 1.397557224934e0 -7.614763421256e-3 7.654381454514e-2 7.386421302448e-2 3.777039356082e-3 1.143551857480e-2 1.235957790671e-2 1.554825036509e-2 4.945597948422e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968240713548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190615810950e0 4.149986150724e-1 1.164059176799e0 1.104799948106e0 1.846904307965e0 1.672921030737e-1 8.346734665602e-2 -5.364234274585e-2 5.299003312222e-3 1.698992463744e-2 1.407081997989e-2 9.463836284685e-3 3.922163458040e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988045134963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213094411556e0 4.040760855474e-1 1.651270048299e0 1.117294958223e0 1.389191370482e0 -7.154205003048e-4 8.369595352803e-2 8.062604834020e-2 4.133111066299e-3 1.174590646064e-2 1.251296647473e-2 1.580567444395e-2 5.314021042078e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978692028294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204139037287e0 4.082049665175e-1 1.690335653454e0 1.109246704662e0 1.357113180339e0 -8.744058143546e-3 7.911273755498e-2 9.140605035251e-2 3.863054825750e-3 1.137824513336e-2 1.272364102578e-2 1.526718784499e-2 4.645627440624e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974301809047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187848720310e0 4.160179589155e-1 1.687036986293e0 1.114806522948e0 1.342874478010e0 -5.528741167638e-3 8.019461042572e-2 1.024264140702e-1 4.047733915284e-3 1.149668756336e-2 1.325067403676e-2 1.507583644013e-2 4.753927287462e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976423505056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201938250252e0 4.089626666039e-1 1.691468164975e0 1.106317683575e0 1.346613402423e0 -9.279047447371e-3 8.051699329860e-2 1.013706288248e-1 4.205216776038e-3 1.132966786806e-2 1.297924343144e-2 1.508977735707e-2 4.910857119124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969948736644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195754278704e0 4.131849229843e-1 1.683529729580e0 1.109136160817e0 1.334628424980e0 -3.154289581376e-3 8.330400746017e-2 1.046298879769e-1 4.085651115196e-3 1.144013817854e-2 1.330587138689e-2 1.519693154868e-2 4.907021493660e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996395944612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230357571474e0 3.931423805565e-1 1.691074197135e0 1.135499110873e0 1.352003981832e0 -1.301855634502e-2 7.552361983200e-2 8.484767543893e-2 3.926068850367e-3 1.108586364946e-2 1.252154045056e-2 1.464984079429e-2 4.782650072418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981628497602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208137433016e0 4.047801821952e-1 1.169427761480e0 1.124347087071e0 1.854784613977e0 1.517654358893e-1 8.030624234295e-2 -6.013940464657e-2 5.276689472994e-3 1.671770289393e-2 1.299967042438e-2 9.385266062995e-3 3.839817422718e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.153705910197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.415744250796e0 2.740649248145e-1 1.514676682730e0 1.163907937217e0 1.900291892608e0 -5.445400214764e-2 4.078016871292e-2 -1.352850479297e-1 2.219524973563e-3 1.227980050224e-2 1.024808602224e-2 7.904587532003e-3 1.327104365592e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967390422979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182830171905e0 4.190202700352e-1 1.680529045200e0 1.113568355227e0 1.335691412913e0 -2.257928453559e-3 8.249031301793e-2 1.063389669562e-1 4.270168567301e-3 1.158548960052e-2 1.325370096919e-2 1.521235799527e-2 4.858099046997e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.187735694171e-2" y3="-2.246629269250e-2" z3="8.304805737238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191822333978e0" y3="6.870006374388e-1" z3="7.338559850720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173738576929e0" y3="2.124810925612e0" z3="-1.773398080002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.261762790472e-2" y3="2.882175842730e0" z3="1.024888153827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521721460425e0" y3="-1.796542852505e-2" z3="1.270429576424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272052663718e0" y3="6.806668531861e-1" z3="-1.538765206005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277931594281e0" y3="2.170931111019e0" z3="-7.192163373119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516356504246e0" y3="2.857539993091e0" z3="2.449389704145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953242639111e0" y3="7.258967073132e-4" z3="1.390128533679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715379597233e0" y3="7.064506952163e-1" z3="1.445930850280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692184281640e0" y3="2.130172945832e0" z3="1.733966898216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916212315465e0" y3="2.863235259702e0" z3="-5.862087820252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381990645038e0" y3="-2.738811697721e-2" z3="4.546069988756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187438455373e0" y3="6.698486678516e-1" z3="6.295215104957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207536435584e0" y3="2.110945314915e0" z3="-1.719607925307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424390760332e0" y3="2.847104222950e0" z3="1.155167581040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879870579996e0" y3="-2.141055973003e-2" z3="1.419594018554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642232413459e0" y3="7.070277817510e-1" z3="-2.324516447993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629693847521e0" y3="2.137201785663e0" z3="1.656311011630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852823044712e0" y3="2.837503465873e0" z3="3.465463062185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230023820227e1" y3="-1.808044115103e-2" z3="2.216803419437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106545014029e1" y3="6.845784294000e-1" z3="2.582185659538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107086840603e1" y3="2.129085969847e0" z3="3.163470033991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226464673618e1" y3="2.856329091939e0" z3="2.331651237967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472096360503e1" y3="1.089715526201e-2" z3="3.378954927582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351715939745e1" y3="6.834329723744e-1" z3="1.481304838301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348871093736e1" y3="2.128784818563e0" z3="-7.590864219149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476196028775e1" y3="2.889862601991e0" z3="-4.067342998001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724478424422e1" y3="4.391418420713e-3" z3="-2.192256482312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595286764392e1" y3="7.578868333081e-1" z3="-2.098233192942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600151929791e1" y3="2.166716881378e0" z3="1.360176650808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719722298568e1" y3="2.838328753110e0" z3="2.245449681244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969283097936e1" y3="1.963053232094e-2" z3="1.186510900628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846373016045e1" y3="7.394652013556e-1" z3="8.252646231250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842368817018e1" y3="2.110406017369e0" z3="1.554306908621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964131937660e1" y3="2.856389837123e0" z3="-9.388811011082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.380005330296e-2" y3="4.253227961278e0" z3="2.089558428370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233127341179e0" y3="4.968600437850e0" z3="2.093162223677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228511905526e0" y3="6.394426091258e0" z3="2.483809252911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.397253252607e-4" y3="7.096755699215e0" z3="2.417067294349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494054464275e0" y3="4.276060765186e0" z3="3.214526011433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256334355618e0" y3="4.985469213756e0" z3="2.809405158056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241267845298e0" y3="6.383602392529e0" z3="2.803321718294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475242820519e0" y3="7.107257807940e0" z3="2.844392194055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938478862529e0" y3="4.285997165988e0" z3="2.413301548524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722025652619e0" y3="4.980439577060e0" z3="3.541790766140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728644986684e0" y3="6.396322399421e0" z3="2.989315151526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929321017673e0" y3="7.068388710353e0" z3="1.234335980524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394226923766e0" y3="4.239805788877e0" z3="2.216334450695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160282834454e0" y3="4.960639803688e0" z3="2.346244151426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165563861206e0" y3="6.378771157169e0" z3="1.850816740286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385737287676e0" y3="7.055549292653e0" z3="1.061609330402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844367621012e0" y3="4.250414498412e0" z3="3.615993479511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616043791717e0" y3="4.951768836907e0" z3="3.065723463856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606008056075e0" y3="6.361604513893e0" z3="2.179046583378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839937052221e0" y3="7.055547570828e0" z3="1.542855561828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228415568680e1" y3="4.262069175606e0" z3="2.883797484797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581124404e1" y3="4.967285198214e0" z3="3.520145175323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105022598227e1" y3="6.384602532364e0" z3="2.751115253010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229339064924e1" y3="7.113173976576e0" z3="2.800976904364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475131187588e1" y3="4.313923188555e0" z3="2.216900314939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352729844941e1" y3="4.990414645667e0" z3="2.782617893923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352858408027e1" y3="6.398664286002e0" z3="3.428945291933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476249620615e1" y3="7.102591536298e0" z3="3.297523755643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721766051399e1" y3="4.276481992767e0" z3="1.878896964966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597918332930e1" y3="4.997158330178e0" z3="2.058043003636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596708104657e1" y3="6.398711722533e0" z3="2.050818317527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717375367387e1" y3="7.144888974802e0" z3="-1.088622399090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966796705815e1" y3="4.280836411558e0" z3="1.643957881253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843120889124e1" y3="4.953386988087e0" z3="1.442829679176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846478734020e1" y3="6.384849745006e0" z3="-1.235607351690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968196537103e1" y3="7.117598842060e0" z3="1.674765066450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.873103806237e-2" y3="8.495211793605e0" z3="1.423029246432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224544278250e0" y3="9.221938519949e0" z3="1.749674911458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233567921129e0" y3="1.065694866216e1" z3="1.777430983972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.922591133377e-2" y3="1.137416157497e1" z3="8.654258176979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445770876689e0" y3="8.476743556114e0" z3="1.796751907031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222365834005e0" y3="9.186932037848e0" z3="-9.127118137819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245119788193e0" y3="1.066790369584e1" z3="-1.398280081991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492247899968e0" y3="1.137299226374e1" z3="1.929033075493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.891958399774e0" y3="8.483565151060e0" z3="-2.413541867139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645654675761e0" y3="9.241611581735e0" z3="-8.885789654281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689952316499e0" y3="1.067382135338e1" z3="1.953847458001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916703080638e0" y3="1.135781224618e1" z3="2.507416846683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402171888215e0" y3="8.488043551847e0" z3="-1.641887777694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143499389727e0" y3="9.252283521217e0" z3="-2.766958706639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143788793887e0" y3="1.066251191613e1" z3="9.190545891221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357984324186e0" y3="1.133602877606e1" z3="2.041573611545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825201883764e0" y3="8.484532943253e0" z3="-1.382395690818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609204774836e0" y3="9.238344185569e0" z3="1.030963934926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605672290913e0" y3="1.060808189493e1" z3="1.731468530098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847982947439e0" y3="1.132991594625e1" z3="2.286357018755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231601765540e1" y3="8.479577586213e0" z3="1.073367964689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110914076198e1" y3="9.226902559584e0" z3="-1.999300230689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108359298762e1" y3="1.066135765023e1" z3="9.506250767837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228566467186e1" y3="1.136093384135e1" z3="1.376362331004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479433717061e1" y3="8.519063991305e0" z3="2.144324326258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356034188484e1" y3="9.171777861403e0" z3="-1.099817913500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354446172994e1" y3="1.069436550087e1" z3="-1.833136407267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478680203254e1" y3="1.139739314334e1" z3="5.386009824493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721159933410e1" y3="8.568145815886e0" z3="1.834770322180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598574902065e1" y3="9.255784696510e0" z3="1.982087119174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599354713358e1" y3="1.068388227821e1" z3="1.022592391414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722903734308e1" y3="1.136195309007e1" z3="9.933282866563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965714515120e1" y3="8.520481211346e0" z3="2.009393930548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842515190752e1" y3="9.243180212762e0" z3="2.293561935928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842450290473e1" y3="1.067151405274e1" z3="2.359934203317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967277942415e1" y3="1.136760416523e1" z3="2.455735878264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.570698722267e-3" y3="1.275848984610e1" z3="9.696899868123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205642493960e0" y3="1.349438169792e1" z3="2.142019403537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221941550311e0" y3="1.489695193335e1" z3="9.821155966783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.081757719915e-2" y3="1.561153359439e1" z3="-2.830431025187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495955156419e0" y3="1.276468610785e1" z3="2.329233867355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264428458697e0" y3="1.344427492904e1" z3="-1.516175424156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287267916998e0" y3="1.490962831360e1" z3="-2.586135166618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494270163861e0" y3="1.562498588461e1" z3="1.398646581028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122944728e0" y3="1.277066400388e1" z3="3.519178884414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690006803178e0" y3="1.347823722684e1" z3="3.245040337617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684289170706e0" y3="1.491067640147e1" z3="2.883780591593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918527533141e0" y3="1.561017973660e1" z3="2.729679719800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371228975752e0" y3="1.275605765948e1" z3="3.304677711080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147962457468e0" y3="1.347238476340e1" z3="3.527077171179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155885917690e0" y3="1.488779347025e1" z3="3.010566682295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387026273089e0" y3="1.555621161530e1" z3="1.946957986457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845499622171e0" y3="1.273647786795e1" z3="3.131731083757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599554613201e0" y3="1.345447824056e1" z3="3.229979046626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585379325801e0" y3="1.485305602384e1" z3="2.219429068631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813665656347e0" y3="1.556798550394e1" z3="-1.301185836178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229440728029e1" y3="1.275249453504e1" z3="3.003020481635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106428807091e1" y3="1.342120128672e1" z3="3.085021360149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109637516202e1" y3="1.483045066202e1" z3="-3.150502016452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232832739340e1" y3="1.556481713526e1" z3="1.016058591917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473592341444e1" y3="1.279741809388e1" z3="1.231290113876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352706626511e1" y3="1.347806490022e1" z3="2.300936358400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352832796103e1" y3="1.490782944784e1" z3="2.199113508483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477028794822e1" y3="1.565046632601e1" z3="2.779316380706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726147763459e1" y3="1.279895284755e1" z3="-1.189335674949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597344751865e1" y3="1.354709798098e1" z3="-4.699153991834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599663659834e1" y3="1.495880904812e1" z3="2.939114661840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722298492036e1" y3="1.563602396585e1" z3="3.089106748175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967649665356e1" y3="1.279474949364e1" z3="2.788687082986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847541208144e1" y3="1.351527190052e1" z3="2.237826074436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846553648575e1" y3="1.491461531781e1" z3="2.717361100176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969232909980e1" y3="1.561540437538e1" z3="2.028028315488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341431811971e-2" y3="1.708630444102e1" z3="-2.069734877928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229156613491e0" y3="1.776482949077e1" z3="1.075862402593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215216825469e0" y3="1.917029854167e1" z3="1.571019574046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.252137917868e-2" y3="1.985959883992e1" z3="1.250825500782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478262727464e0" y3="1.702904469187e1" z3="1.810857303040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275116341476e0" y3="1.776168781215e1" z3="5.414818371630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269745262678e0" y3="1.914244544366e1" z3="1.187559794054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507558436175e0" y3="1.984879022445e1" z3="1.820818059968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909725158216e0" y3="1.700998826176e1" z3="1.550822930917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712459855029e0" y3="1.772546898952e1" z3="2.290353022601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719583459005e0" y3="1.914491212576e1" z3="1.857272714430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953105349432e0" y3="1.985683474505e1" z3="1.282617336756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408416055652e0" y3="1.696806343325e1" z3="-1.924982528468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124556301664e0" y3="1.772124740650e1" z3="-2.086008040354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166226259675e0" y3="1.916156428416e1" z3="4.629029099094e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387165815674e0" y3="1.983779191932e1" z3="2.341712022746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849306960486e0" y3="1.702882885411e1" z3="1.881008717888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645042126347e0" y3="1.772832123350e1" z3="-5.631809968947e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635862042102e0" y3="1.912518665607e1" z3="1.323650995449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863230782762e0" y3="1.983264281709e1" z3="9.529966420487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228721247766e1" y3="1.697584025829e1" z3="-2.262984732876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105435412153e1" y3="1.771404133694e1" z3="1.448910398562e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108156120019e1" y3="1.911795093590e1" z3="7.897725596381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231244942977e1" y3="1.984272919030e1" z3="1.014840627517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479345425481e1" y3="1.703983415400e1" z3="1.423538230310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356852670526e1" y3="1.774032229606e1" z3="-2.294086112606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353858130794e1" y3="1.917783664323e1" z3="-6.958512871261e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475245316103e1" y3="1.987317010775e1" z3="1.981862069656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722943947513e1" y3="1.704779651594e1" z3="2.810120910719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600708306730e1" y3="1.774999586920e1" z3="1.839941882577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600348409945e1" y3="1.916246454536e1" z3="3.902997337848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721428406633e1" y3="1.983708496522e1" z3="1.863865792811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969073468952e1" y3="1.705136682568e1" z3="1.832545342249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845738697664e1" y3="1.775032649702e1" z3="2.338383392838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844752120625e1" y3="1.915757187540e1" z3="1.454410439637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967237964575e1" y3="1.987724807102e1" z3="1.461267915751e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.159844655730e-2" y3="1.638694049456e1" z3="-1.499448936157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.734151348968e0" y3="1.724559210414e1" z3="-1.450536995907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295770213657e1" y3="1.729324823142e1" z3="-1.482945715243e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406520423554e0" y3="1.409631164542e1" z3="-1.436698097702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044745062447e1" y3="1.508378883621e1" z3="-1.351081165822e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664132242463e1" y3="1.325017721030e1" z3="-1.338909995483e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300633511098e0" y3="9.917820368661e0" z3="-1.383155519294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.853082060244e0" y3="8.880882345534e0" z3="-1.483064880104e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355633431139e1" y3="9.895100172004e0" z3="-1.384105604352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131032364836e0" y3="8.848037844655e0" z3="-1.416328025416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043966182379e1" y3="8.840953074269e0" z3="-1.428437009210e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781819827976e1" y3="6.774176469751e0" z3="-1.363047046437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.865973268720e0" y3="2.516604675111e0" z3="-1.388183741029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505062148684e0" y3="2.525098388304e0" z3="-1.361943315121e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411484731768e1" y3="2.523104181677e0" z3="-1.326135094295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292300393261e0" y3="1.466622166634e0" z3="-1.366094836716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709896787384e0" y3="1.103976266194e0" z3="-1.570585966382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276921399e1" y3="4.272295840275e-1" z3="-1.457188625400e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0225,.083;-1.1918,.687,.0734;-1.1737,2.1248,-.1773;.0326,2.8822,.1025;2.5217,-.018,.127;1.2721,.6807,-.1539;1.2779,2.1709,-.0719;2.5164,2.8575,.2449;4.9532,.0007,.139;3.7154,.7065,.1446;3.6922,2.1302,.1734;4.9162,2.8632,-.0586;7.382,-.0274,.0455;6.1874,.6698,.063;6.2075,2.1109,-.172;7.4244,2.8471,.1155;9.8799,-.0214,.142;8.6422,.707,-.2325;8.6297,2.1372,.1656;9.8528,2.8375,.3465;12.3002,-.0181,.2217;11.0655,.6846,.2582;11.0709,2.1291,.3163;12.2646,2.8563,.2332;14.721,.0109,.0338;13.5172,.6834,.1481;13.4887,2.1288,-.0759;14.762,2.8899,-.0407;17.2448,.0044,-.2192;15.9529,.7579,-.2098;16.0015,2.1667,.136;17.1972,2.8383,.2245;19.6928,.0196,.1187;18.4637,.7395,.0825;18.4237,2.1104,.1554;19.6413,2.8564,-.0939;.0138,4.2532,.209;-1.2331,4.9686,.2093;-1.2285,6.3944,.2484;-.0006,7.0968,.2417;2.4941,4.2761,.3215;1.2563,4.9855,.2809;1.2413,6.3836,.2803;2.4752,7.1073,.2844;4.9385,4.286,.2413;3.722,4.9804,.3542;3.7286,6.3963,.2989;4.9293,7.0684,.1234;7.3942,4.2398,.2216;6.1603,4.9606,.2346;6.1656,6.3788,.1851;7.3857,7.0555,.1062;9.8444,4.2504,.3616;8.616,4.9518,.3066;8.606,6.3616,.2179;9.8399,7.0555,.1543;12.2842,4.2621,.2884;11.0658,4.9673,.352;11.0502,6.3846,.2751;12.2934,7.1132,.2801;14.7513,4.3139,.2217;13.5273,4.9904,.2783;13.5286,6.3987,.3429;14.7625,7.1026,.3298;17.2177,4.2765,.1879;15.9792,4.9972,.2058;15.9671,6.3987,.2051;17.1738,7.1449,-.1089;19.668,4.2808,.1644;18.4312,4.9534,.1443;18.4648,6.3848,-.1236;19.682,7.1176,.1675;-.0287,8.4952,.1423;-1.2245,9.2219,.175;-1.2336,10.6569,.1777;-.0192,11.3742,.0865;2.4458,8.4767,.1797;1.2224,9.1869,-.0913;1.2451,10.6679,-.1398;2.4922,11.373,.1929;4.892,8.4836,-.2414;3.6457,9.2416,-.0889;3.69,10.6738,.1954;4.9167,11.3578,.2507;7.4022,8.488,-.1642;6.1435,9.2523,-.2767;6.1438,10.6625,.0919;7.358,11.336,.2042;9.8252,8.4845,-.1382;8.6092,9.2383,.1031;8.6057,10.6081,.1731;9.848,11.3299,.2286;12.316,8.4796,.1073;11.1091,9.2269,-.1999;11.0836,10.6614,.0951;12.2857,11.3609,.1376;14.7943,8.5191,.2144;13.5603,9.1718,-.11;13.5445,10.6944,-.1833;14.7868,11.3974,.0539;17.2116,8.5681,.1835;15.9857,9.2558,.1982;15.9935,10.6839,.1023;17.229,11.362,.0993;19.6571,8.5205,.2009;18.4252,9.2432,.2294;18.4245,10.6715,.236;19.6728,11.3676,.2456;-.0056,12.7585,.097;-1.2056,13.4944,.2142;-1.2219,14.897,.0982;-.0108,15.6115,-.283;2.496,12.7647,.2329;1.2644,13.4443,-.1516;1.2873,14.9096,-.2586;2.4943,15.625,.1399;4.9141,12.7707,.3519;3.69,13.4782,.3245;3.6843,14.9107,.2884;4.9185,15.6102,.273;7.3712,12.7561,.3305;6.148,13.4724,.3527;6.1559,14.8878,.3011;7.387,15.5562,.1947;9.8455,12.7365,.3132;8.5996,13.4545,.323;8.5854,14.8531,.2219;9.8137,15.568,-.1301;12.2944,12.7525,.3003;11.0643,13.4212,.3085;11.0964,14.8305,-.0315;12.3283,15.5648,.1016;14.7359,12.7974,.1231;13.5271,13.4781,.2301;13.5283,14.9078,.2199;14.7703,15.6505,.2779;17.2615,12.799,-.1189;15.9734,13.5471,-.047;15.9966,14.9588,.2939;17.223,15.636,.3089;19.6765,12.7947,.2789;18.4754,13.5153,.2238;18.4655,14.9146,.2717;19.6923,15.6154,.2028;.0134,17.0863,-.207;-1.2292,17.7648,.1076;-1.2152,19.1703,.1571;.0225,19.8596,.1251;2.4783,17.029,.1811;1.2751,17.7617,.0541;1.2697,19.1424,.1188;2.5076,19.8488,.1821;4.9097,17.01,.1551;3.7125,17.7255,.229;3.7196,19.1449,.1857;4.9531,19.8568,.1283;7.4084,16.9681,-.1925;6.1246,17.7212,-.2086;6.1662,19.1616,.0046;7.3872,19.8378,.0234;9.8493,17.0288,.0188;8.645,17.7283,-.0056;8.6359,19.1252,.0132;9.8632,19.8326,.0953;12.2872,16.9758,-.2263;11.0544,17.714,.0014;11.0816,19.118,.079;12.3124,19.8427,.1015;14.7935,17.0398,.1424;13.5685,17.7403,-.2294;13.5386,19.1778,-.007;14.7525,19.8732,.0198;17.2294,17.0478,.281;16.0071,17.75,.184;16.0035,19.1625,.039;17.2143,19.8371,.0186;19.6907,17.0514,.1833;18.4574,17.7503,.2338;18.4475,19.1576,.1454;19.6724,19.8772,.1461;-.0816,16.3869,-1.4994;6.7342,17.2456,-1.4505;12.9577,17.2932,-1.4829;1.4065,14.0963,-1.4367;10.4475,15.0838,-1.3511;16.6413,13.2502,-1.3389;1.3006,9.9178,-1.3832;6.8531,8.8809,-1.4831;13.5563,9.8951,-1.3841;4.131,8.848,-1.4163;10.4397,8.841,-1.4284;17.8182,6.7742,-1.363;-1.866,2.5166,-1.3882;5.5051,2.5251,-1.3619;14.1148,2.5231,-1.3261;1.2923,1.4666,-1.3661;8.7099,1.104,-1.5706;16.6128,.4272,-1.4572;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="69">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.187735694171e-2" y3="-2.246629269250e-2" z3="8.304805737238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191822333978e0" y3="6.870006374388e-1" z3="7.338559850720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173738576929e0" y3="2.124810925612e0" z3="-1.773398080002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.261762790472e-2" y3="2.882175842730e0" z3="1.024888153827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521721460425e0" y3="-1.796542852505e-2" z3="1.270429576424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272052663718e0" y3="6.806668531861e-1" z3="-1.538765206005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277931594281e0" y3="2.170931111019e0" z3="-7.192163373119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516356504246e0" y3="2.857539993091e0" z3="2.449389704145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953242639111e0" y3="7.258967073132e-4" z3="1.390128533679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715379597233e0" y3="7.064506952163e-1" z3="1.445930850280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692184281640e0" y3="2.130172945832e0" z3="1.733966898216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916212315465e0" y3="2.863235259702e0" z3="-5.862087820252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381990645038e0" y3="-2.738811697721e-2" z3="4.546069988756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187438455373e0" y3="6.698486678516e-1" z3="6.295215104957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207536435584e0" y3="2.110945314915e0" z3="-1.719607925307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.424390760332e0" y3="2.847104222950e0" z3="1.155167581040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879870579996e0" y3="-2.141055973003e-2" z3="1.419594018554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642232413459e0" y3="7.070277817510e-1" z3="-2.324516447993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629693847521e0" y3="2.137201785663e0" z3="1.656311011630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852823044712e0" y3="2.837503465873e0" z3="3.465463062185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230023820227e1" y3="-1.808044115103e-2" z3="2.216803419437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106545014029e1" y3="6.845784294000e-1" z3="2.582185659538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107086840603e1" y3="2.129085969847e0" z3="3.163470033991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226464673618e1" y3="2.856329091939e0" z3="2.331651237967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472096360503e1" y3="1.089715526201e-2" z3="3.378954927582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351715939745e1" y3="6.834329723744e-1" z3="1.481304838301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348871093736e1" y3="2.128784818563e0" z3="-7.590864219149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476196028775e1" y3="2.889862601991e0" z3="-4.067342998001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724478424422e1" y3="4.391418420713e-3" z3="-2.192256482312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595286764392e1" y3="7.578868333081e-1" z3="-2.098233192942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600151929791e1" y3="2.166716881378e0" z3="1.360176650808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719722298568e1" y3="2.838328753110e0" z3="2.245449681244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969283097936e1" y3="1.963053232094e-2" z3="1.186510900628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846373016045e1" y3="7.394652013556e-1" z3="8.252646231250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842368817018e1" y3="2.110406017369e0" z3="1.554306908621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964131937660e1" y3="2.856389837123e0" z3="-9.388811011082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.380005330296e-2" y3="4.253227961278e0" z3="2.089558428370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233127341179e0" y3="4.968600437850e0" z3="2.093162223677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228511905526e0" y3="6.394426091258e0" z3="2.483809252911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.397253252607e-4" y3="7.096755699215e0" z3="2.417067294349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494054464275e0" y3="4.276060765186e0" z3="3.214526011433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256334355618e0" y3="4.985469213756e0" z3="2.809405158056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241267845298e0" y3="6.383602392529e0" z3="2.803321718294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475242820519e0" y3="7.107257807940e0" z3="2.844392194055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938478862529e0" y3="4.285997165988e0" z3="2.413301548524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722025652619e0" y3="4.980439577060e0" z3="3.541790766140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728644986684e0" y3="6.396322399421e0" z3="2.989315151526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929321017673e0" y3="7.068388710353e0" z3="1.234335980524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394226923766e0" y3="4.239805788877e0" z3="2.216334450695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160282834454e0" y3="4.960639803688e0" z3="2.346244151426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165563861206e0" y3="6.378771157169e0" z3="1.850816740286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385737287676e0" y3="7.055549292653e0" z3="1.061609330402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844367621012e0" y3="4.250414498412e0" z3="3.615993479511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616043791717e0" y3="4.951768836907e0" z3="3.065723463856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606008056075e0" y3="6.361604513893e0" z3="2.179046583378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839937052221e0" y3="7.055547570828e0" z3="1.542855561828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228415568680e1" y3="4.262069175606e0" z3="2.883797484797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581124404e1" y3="4.967285198214e0" z3="3.520145175323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105022598227e1" y3="6.384602532364e0" z3="2.751115253010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229339064924e1" y3="7.113173976576e0" z3="2.800976904364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475131187588e1" y3="4.313923188555e0" z3="2.216900314939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352729844941e1" y3="4.990414645667e0" z3="2.782617893923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352858408027e1" y3="6.398664286002e0" z3="3.428945291933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476249620615e1" y3="7.102591536298e0" z3="3.297523755643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721766051399e1" y3="4.276481992767e0" z3="1.878896964966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597918332930e1" y3="4.997158330178e0" z3="2.058043003636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596708104657e1" y3="6.398711722533e0" z3="2.050818317527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717375367387e1" y3="7.144888974802e0" z3="-1.088622399090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966796705815e1" y3="4.280836411558e0" z3="1.643957881253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843120889124e1" y3="4.953386988087e0" z3="1.442829679176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846478734020e1" y3="6.384849745006e0" z3="-1.235607351690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968196537103e1" y3="7.117598842060e0" z3="1.674765066450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.873103806237e-2" y3="8.495211793605e0" z3="1.423029246432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224544278250e0" y3="9.221938519949e0" z3="1.749674911458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233567921129e0" y3="1.065694866216e1" z3="1.777430983972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.922591133377e-2" y3="1.137416157497e1" z3="8.654258176979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445770876689e0" y3="8.476743556114e0" z3="1.796751907031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222365834005e0" y3="9.186932037848e0" z3="-9.127118137819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245119788193e0" y3="1.066790369584e1" z3="-1.398280081991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492247899968e0" y3="1.137299226374e1" z3="1.929033075493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.891958399774e0" y3="8.483565151060e0" z3="-2.413541867139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645654675761e0" y3="9.241611581735e0" z3="-8.885789654281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689952316499e0" y3="1.067382135338e1" z3="1.953847458001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916703080638e0" y3="1.135781224618e1" z3="2.507416846683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402171888215e0" y3="8.488043551847e0" z3="-1.641887777694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143499389727e0" y3="9.252283521217e0" z3="-2.766958706639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.143788793887e0" y3="1.066251191613e1" z3="9.190545891221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357984324186e0" y3="1.133602877606e1" z3="2.041573611545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.825201883764e0" y3="8.484532943253e0" z3="-1.382395690818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609204774836e0" y3="9.238344185569e0" z3="1.030963934926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605672290913e0" y3="1.060808189493e1" z3="1.731468530098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847982947439e0" y3="1.132991594625e1" z3="2.286357018755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231601765540e1" y3="8.479577586213e0" z3="1.073367964689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110914076198e1" y3="9.226902559584e0" z3="-1.999300230689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108359298762e1" y3="1.066135765023e1" z3="9.506250767837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228566467186e1" y3="1.136093384135e1" z3="1.376362331004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479433717061e1" y3="8.519063991305e0" z3="2.144324326258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356034188484e1" y3="9.171777861403e0" z3="-1.099817913500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354446172994e1" y3="1.069436550087e1" z3="-1.833136407267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478680203254e1" y3="1.139739314334e1" z3="5.386009824493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721159933410e1" y3="8.568145815886e0" z3="1.834770322180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598574902065e1" y3="9.255784696510e0" z3="1.982087119174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599354713358e1" y3="1.068388227821e1" z3="1.022592391414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722903734308e1" y3="1.136195309007e1" z3="9.933282866563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965714515120e1" y3="8.520481211346e0" z3="2.009393930548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842515190752e1" y3="9.243180212762e0" z3="2.293561935928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842450290473e1" y3="1.067151405274e1" z3="2.359934203317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967277942415e1" y3="1.136760416523e1" z3="2.455735878264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.570698722267e-3" y3="1.275848984610e1" z3="9.696899868123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205642493960e0" y3="1.349438169792e1" z3="2.142019403537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221941550311e0" y3="1.489695193335e1" z3="9.821155966783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.081757719915e-2" y3="1.561153359439e1" z3="-2.830431025187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495955156419e0" y3="1.276468610785e1" z3="2.329233867355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264428458697e0" y3="1.344427492904e1" z3="-1.516175424156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287267916998e0" y3="1.490962831360e1" z3="-2.586135166618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494270163861e0" y3="1.562498588461e1" z3="1.398646581028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122944728e0" y3="1.277066400388e1" z3="3.519178884414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690006803178e0" y3="1.347823722684e1" z3="3.245040337617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684289170706e0" y3="1.491067640147e1" z3="2.883780591593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918527533141e0" y3="1.561017973660e1" z3="2.729679719800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371228975752e0" y3="1.275605765948e1" z3="3.304677711080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147962457468e0" y3="1.347238476340e1" z3="3.527077171179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155885917690e0" y3="1.488779347025e1" z3="3.010566682295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387026273089e0" y3="1.555621161530e1" z3="1.946957986457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845499622171e0" y3="1.273647786795e1" z3="3.131731083757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599554613201e0" y3="1.345447824056e1" z3="3.229979046626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585379325801e0" y3="1.485305602384e1" z3="2.219429068631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813665656347e0" y3="1.556798550394e1" z3="-1.301185836178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229440728029e1" y3="1.275249453504e1" z3="3.003020481635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106428807091e1" y3="1.342120128672e1" z3="3.085021360149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109637516202e1" y3="1.483045066202e1" z3="-3.150502016452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232832739340e1" y3="1.556481713526e1" z3="1.016058591917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473592341444e1" y3="1.279741809388e1" z3="1.231290113876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352706626511e1" y3="1.347806490022e1" z3="2.300936358400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352832796103e1" y3="1.490782944784e1" z3="2.199113508483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477028794822e1" y3="1.565046632601e1" z3="2.779316380706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726147763459e1" y3="1.279895284755e1" z3="-1.189335674949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597344751865e1" y3="1.354709798098e1" z3="-4.699153991834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599663659834e1" y3="1.495880904812e1" z3="2.939114661840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722298492036e1" y3="1.563602396585e1" z3="3.089106748175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967649665356e1" y3="1.279474949364e1" z3="2.788687082986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847541208144e1" y3="1.351527190052e1" z3="2.237826074436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846553648575e1" y3="1.491461531781e1" z3="2.717361100176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969232909980e1" y3="1.561540437538e1" z3="2.028028315488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341431811971e-2" y3="1.708630444102e1" z3="-2.069734877928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229156613491e0" y3="1.776482949077e1" z3="1.075862402593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215216825469e0" y3="1.917029854167e1" z3="1.571019574046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.252137917868e-2" y3="1.985959883992e1" z3="1.250825500782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478262727464e0" y3="1.702904469187e1" z3="1.810857303040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275116341476e0" y3="1.776168781215e1" z3="5.414818371630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269745262678e0" y3="1.914244544366e1" z3="1.187559794054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507558436175e0" y3="1.984879022445e1" z3="1.820818059968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909725158216e0" y3="1.700998826176e1" z3="1.550822930917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712459855029e0" y3="1.772546898952e1" z3="2.290353022601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719583459005e0" y3="1.914491212576e1" z3="1.857272714430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953105349432e0" y3="1.985683474505e1" z3="1.282617336756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408416055652e0" y3="1.696806343325e1" z3="-1.924982528468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124556301664e0" y3="1.772124740650e1" z3="-2.086008040354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166226259675e0" y3="1.916156428416e1" z3="4.629029099094e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387165815674e0" y3="1.983779191932e1" z3="2.341712022746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849306960486e0" y3="1.702882885411e1" z3="1.881008717888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645042126347e0" y3="1.772832123350e1" z3="-5.631809968947e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635862042102e0" y3="1.912518665607e1" z3="1.323650995449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863230782762e0" y3="1.983264281709e1" z3="9.529966420487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228721247766e1" y3="1.697584025829e1" z3="-2.262984732876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105435412153e1" y3="1.771404133694e1" z3="1.448910398562e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108156120019e1" y3="1.911795093590e1" z3="7.897725596381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231244942977e1" y3="1.984272919030e1" z3="1.014840627517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479345425481e1" y3="1.703983415400e1" z3="1.423538230310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356852670526e1" y3="1.774032229606e1" z3="-2.294086112606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353858130794e1" y3="1.917783664323e1" z3="-6.958512871261e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475245316103e1" y3="1.987317010775e1" z3="1.981862069656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722943947513e1" y3="1.704779651594e1" z3="2.810120910719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600708306730e1" y3="1.774999586920e1" z3="1.839941882577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600348409945e1" y3="1.916246454536e1" z3="3.902997337848e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721428406633e1" y3="1.983708496522e1" z3="1.863865792811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969073468952e1" y3="1.705136682568e1" z3="1.832545342249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845738697664e1" y3="1.775032649702e1" z3="2.338383392838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844752120625e1" y3="1.915757187540e1" z3="1.454410439637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967237964575e1" y3="1.987724807102e1" z3="1.461267915751e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.159844655730e-2" y3="1.638694049456e1" z3="-1.499448936157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.734151348968e0" y3="1.724559210414e1" z3="-1.450536995907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.295770213657e1" y3="1.729324823142e1" z3="-1.482945715243e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406520423554e0" y3="1.409631164542e1" z3="-1.436698097702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044745062447e1" y3="1.508378883621e1" z3="-1.351081165822e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664132242463e1" y3="1.325017721030e1" z3="-1.338909995483e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300633511098e0" y3="9.917820368661e0" z3="-1.383155519294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.853082060244e0" y3="8.880882345534e0" z3="-1.483064880104e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355633431139e1" y3="9.895100172004e0" z3="-1.384105604352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131032364836e0" y3="8.848037844655e0" z3="-1.416328025416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043966182379e1" y3="8.840953074269e0" z3="-1.428437009210e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781819827976e1" y3="6.774176469751e0" z3="-1.363047046437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.865973268720e0" y3="2.516604675111e0" z3="-1.388183741029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505062148684e0" y3="2.525098388304e0" z3="-1.361943315121e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411484731768e1" y3="2.523104181677e0" z3="-1.326135094295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292300393261e0" y3="1.466622166634e0" z3="-1.366094836716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709896787384e0" y3="1.103976266194e0" z3="-1.570585966382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276921399e1" y3="4.272295840275e-1" z3="-1.457188625400e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0225,.083;-1.1918,.687,.0734;-1.1737,2.1248,-.1773;.0326,2.8822,.1025;2.5217,-.018,.127;1.2721,.6807,-.1539;1.2779,2.1709,-.0719;2.5164,2.8575,.2449;4.9532,.0007,.139;3.7154,.7065,.1446;3.6922,2.1302,.1734;4.9162,2.8632,-.0586;7.382,-.0274,.0455;6.1874,.6698,.063;6.2075,2.1109,-.172;7.4244,2.8471,.1155;9.8799,-.0214,.142;8.6422,.707,-.2325;8.6297,2.1372,.1656;9.8528,2.8375,.3465;12.3002,-.0181,.2217;11.0655,.6846,.2582;11.0709,2.1291,.3163;12.2646,2.8563,.2332;14.721,.0109,.0338;13.5172,.6834,.1481;13.4887,2.1288,-.0759;14.762,2.8899,-.0407;17.2448,.0044,-.2192;15.9529,.7579,-.2098;16.0015,2.1667,.136;17.1972,2.8383,.2245;19.6928,.0196,.1187;18.4637,.7395,.0825;18.4237,2.1104,.1554;19.6413,2.8564,-.0939;.0138,4.2532,.209;-1.2331,4.9686,.2093;-1.2285,6.3944,.2484;-.0006,7.0968,.2417;2.4941,4.2761,.3215;1.2563,4.9855,.2809;1.2413,6.3836,.2803;2.4752,7.1073,.2844;4.9385,4.286,.2413;3.722,4.9804,.3542;3.7286,6.3963,.2989;4.9293,7.0684,.1234;7.3942,4.2398,.2216;6.1603,4.9606,.2346;6.1656,6.3788,.1851;7.3857,7.0555,.1062;9.8444,4.2504,.3616;8.616,4.9518,.3066;8.606,6.3616,.2179;9.8399,7.0555,.1543;12.2842,4.2621,.2884;11.0658,4.9673,.352;11.0502,6.3846,.2751;12.2934,7.1132,.2801;14.7513,4.3139,.2217;13.5273,4.9904,.2783;13.5286,6.3987,.3429;14.7625,7.1026,.3298;17.2177,4.2765,.1879;15.9792,4.9972,.2058;15.9671,6.3987,.2051;17.1738,7.1449,-.1089;19.668,4.2808,.1644;18.4312,4.9534,.1443;18.4648,6.3848,-.1236;19.682,7.1176,.1675;-.0287,8.4952,.1423;-1.2245,9.2219,.175;-1.2336,10.6569,.1777;-.0192,11.3742,.0865;2.4458,8.4767,.1797;1.2224,9.1869,-.0913;1.2451,10.6679,-.1398;2.4922,11.373,.1929;4.892,8.4836,-.2414;3.6457,9.2416,-.0889;3.69,10.6738,.1954;4.9167,11.3578,.2507;7.4022,8.488,-.1642;6.1435,9.2523,-.2767;6.1438,10.6625,.0919;7.358,11.336,.2042;9.8252,8.4845,-.1382;8.6092,9.2383,.1031;8.6057,10.6081,.1731;9.848,11.3299,.2286;12.316,8.4796,.1073;11.1091,9.2269,-.1999;11.0836,10.6614,.0951;12.2857,11.3609,.1376;14.7943,8.5191,.2144;13.5603,9.1718,-.11;13.5445,10.6944,-.1833;14.7868,11.3974,.0539;17.2116,8.5681,.1835;15.9857,9.2558,.1982;15.9935,10.6839,.1023;17.229,11.362,.0993;19.6571,8.5205,.2009;18.4252,9.2432,.2294;18.4245,10.6715,.236;19.6728,11.3676,.2456;-.0056,12.7585,.097;-1.2056,13.4944,.2142;-1.2219,14.897,.0982;-.0108,15.6115,-.283;2.496,12.7647,.2329;1.2644,13.4443,-.1516;1.2873,14.9096,-.2586;2.4943,15.625,.1399;4.9141,12.7707,.3519;3.69,13.4782,.3245;3.6843,14.9107,.2884;4.9185,15.6102,.273;7.3712,12.7561,.3305;6.148,13.4724,.3527;6.1559,14.8878,.3011;7.387,15.5562,.1947;9.8455,12.7365,.3132;8.5996,13.4545,.323;8.5854,14.8531,.2219;9.8137,15.568,-.1301;12.2944,12.7525,.3003;11.0643,13.4212,.3085;11.0964,14.8305,-.0315;12.3283,15.5648,.1016;14.7359,12.7974,.1231;13.5271,13.4781,.2301;13.5283,14.9078,.2199;14.7703,15.6505,.2779;17.2615,12.799,-.1189;15.9734,13.5471,-.047;15.9966,14.9588,.2939;17.223,15.636,.3089;19.6765,12.7947,.2789;18.4754,13.5153,.2238;18.4655,14.9146,.2717;19.6923,15.6154,.2028;.0134,17.0863,-.207;-1.2292,17.7648,.1076;-1.2152,19.1703,.1571;.0225,19.8596,.1251;2.4783,17.029,.1811;1.2751,17.7617,.0541;1.2697,19.1424,.1188;2.5076,19.8488,.1821;4.9097,17.01,.1551;3.7125,17.7255,.229;3.7196,19.1449,.1857;4.9531,19.8568,.1283;7.4084,16.9681,-.1925;6.1246,17.7212,-.2086;6.1662,19.1616,.0046;7.3872,19.8378,.0234;9.8493,17.0288,.0188;8.645,17.7283,-.0056;8.6359,19.1252,.0132;9.8632,19.8326,.0953;12.2872,16.9758,-.2263;11.0544,17.714,.0014;11.0816,19.118,.079;12.3124,19.8427,.1015;14.7935,17.0398,.1424;13.5685,17.7403,-.2294;13.5386,19.1778,-.007;14.7525,19.8732,.0198;17.2294,17.0478,.281;16.0071,17.75,.184;16.0035,19.1625,.039;17.2143,19.8371,.0186;19.6907,17.0514,.1833;18.4574,17.7503,.2338;18.4475,19.1576,.1454;19.6724,19.8772,.1461;-.0816,16.3869,-1.4994;6.7342,17.2456,-1.4505;12.9577,17.2932,-1.4829;1.4065,14.0963,-1.4367;10.4475,15.0838,-1.3511;16.6413,13.2502,-1.3389;1.3006,9.9178,-1.3832;6.8531,8.8809,-1.4831;13.5563,9.8951,-1.3841;4.131,8.848,-1.4163;10.4397,8.841,-1.4284;17.8182,6.7742,-1.363;-1.866,2.5166,-1.3882;5.5051,2.5251,-1.3619;14.1148,2.5231,-1.3261;1.2923,1.4666,-1.3661;8.7099,1.104,-1.5706;16.6128,.4272,-1.4572;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.7722409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1777454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9744932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36217.1271741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.3759290</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9537085</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.6004856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8654416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9432584</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2887897</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7726550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1247124</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0810491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7268565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0886826</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8206438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6632511</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0950574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3960192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5681844</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1628608</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8836068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4679978</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1577249</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5917828</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4602448</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1581020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5156031</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4681733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1585465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4961654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4781541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1573443</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4811389</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4804948</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1575547</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4737666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4796412</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1579194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4699575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4783326</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1578953</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4730134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4782018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1577525</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4746425</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4779415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1578698</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4759379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4777079</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1578702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4751977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4771288</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1579246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4746866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4769270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1579073</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.474144</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.477565167908e-2 3.804834868412e-2 -5.126854298903e-2 1.339294430365e-1 5.259512857207e-2 -8.358972204219e-2 1.180341326544e-1 -7.727999503429e-2 -8.082065266360e-2 -2.592108284851e-2 -1.252982893554e-2 -4.818601295069e-2 -1.177385291213e-1 2.557068030366e-1 -7.729309362484e-2 -8.765873573056e-3 -1.106331039318e-1 1.661617833741e-1 1.580287956461e-2 2.561942611284e-1 3.223649909607e-2 -1.750255121265e-1 1.047509903925e-1 -8.981722356386e-2 1.061415852266e-1 -5.834686375201e-2 2.924728188789e-2 -6.212478691041e-2 2.819325656946e-2 -8.279975470090e-2 -2.211348812561e-2 -7.886134400061e-2 -4.977600131772e-2 -3.379202730064e-3 9.673619842993e-2 -3.859940133881e-2 1.361778053687e-2 2.822843236819e-2 1.780123650367e-2 -7.689794628806e-2 -4.584486397811e-2 -5.718599831672e-2 -1.498016497103e-2 8.822213324787e-2 -1.277306892078e-1 6.734087431281e-2 -1.293902311214e-1 4.466376613771e-2 -6.581723215829e-2 3.524208484445e-2 
-5.021914004752e-2 -1.219429900417e-2 -4.137373444244e-2 4.222016902650e-3 2.581696923353e-3 6.542873254363e-2 -1.446457226261e-1 -1.331861531170e-2 -1.081774088389e-1 -9.295820105815e-2 3.256098433681e-2 -3.991754224687e-2 1.101419018509e-1 3.977177074645e-2 9.505272086784e-2 -6.897244680925e-2 -8.911394858530e-2 9.047522199964e-2 -1.491833682178e-2 -9.051387692648e-2 -7.629610326771e-2 6.998863091729e-2 8.561208067875e-2 -2.773618231030e-2 -2.465806219143e-2 -9.236243952673e-2 -5.610562666342e-3 5.518310168880e-3 9.104997561171e-3 7.635130235744e-2 9.800269647374e-2 1.006693070750e-1 -9.831393451587e-2 -7.970116355360e-2 4.864998404872e-2 -1.658581753080e-1 3.792107792388e-2 -9.786398237445e-2 -3.651826294733e-2 -2.126674770686e-2 -1.132458412826e-1 2.906862390242e-2 -1.208578214039e-1 -7.185303065393e-2 2.268852455750e-2 -1.367315838339e-1 -1.327014920294e-1 4.221499607192e-2 -4.587416099892e-2 6.839389183343e-2 -3.855275922656e-2 -6.261301830361e-2 -2.553861329624e-2 1.077051109449e-1 -6.736884957599e-2 
-3.377363239042e-2 -3.195751977943e-2 -7.166210346597e-2 8.237190150794e-2 8.535191359943e-2 6.846106570394e-2 -2.321931209166e-2 -1.068986214208e-1 -4.395430934330e-3 3.986649677738e-2 1.287089490121e-1 1.134416022759e-1 -2.810150937941e-2 1.290225327639e-2 1.714040330477e-1 -3.040022009422e-2 -7.248780338645e-2 6.479911983201e-2 7.111296239612e-3 -1.431101097575e-1 1.144846906497e-1 -6.995337801906e-2 -1.570423255618e-1 6.711998379267e-2 -2.600439064710e-2 -2.866561814062e-2 4.241012922629e-2 6.057691112170e-2 -1.313773771575e-1 -2.980029007491e-2 -4.837116844046e-2 -1.298251955125e-1 4.629762177479e-2 -8.131843217674e-2 1.115539112410e-1 -8.256758515738e-3 -1.548324606336e-2 1.678398016716e-1 -7.384858109295e-2 7.976368443732e-2 9.099480858940e-2 3.721828995700e-2 -9.800689946782e-4 -2.012519078445e-1 3.238357042241e-2 -2.866722274424e-2 1.111398292576e-1 3.354195750268e-2 6.414733678164e-2 8.000869826622e-2 -6.653994164090e-2 -4.133984287007e-2 3.760541729822e-2 4.587807346953e-2 -3.276844857212e-2 
-9.656588801336e-2 7.855525645796e-2 2.989103128047e-2 8.572341864580e-2 3.073047856574e-2 6.862137045592e-2 6.439446754399e-2 5.023577975352e-2 2.018251446385e-2 -5.909596308706e-2 4.958164866196e-2 1.274982324740e-3 -1.383141532748e-1 8.968350273619e-2 -1.980145986037e-2 1.784265359452e-1 7.846098426381e-2 -1.411034162720e-2 1.986164488721e-2 2.779640779672e-2 -9.938391672388e-2 -1.088042204505e-2 7.226950732112e-3 6.941284793447e-2 6.001404520688e-2 1.002268525440e-1 5.480981017517e-2 -4.367230154267e-2 8.375414707169e-2 -2.886015999160e-2 1.167525654777e-1 3.779934812813e-2 5.025320563245e-2 -2.319733984288e-2 1.821094629676e-2 6.279451143340e-2 1.723807190416e-2 4.437123724207e-2 2.813929015718e-2 -3.662150786246e-3 6.688598827480e-2 -1.103489421594e-1 -1.451778008452e-1 1.038597660237e-1 6.665637396086e-2 1.614425028364e-1 4.419096540845e-2 -1.343845925288e-1 3.986816623855e-2 3.958133134044e-2 1.826004027376e-2 -1.231636865952e-2 6.924778428732e-2 1.258590001500e-1 -7.088576463084e-2 
-8.734743127361e-2 -6.629505307696e-3 -7.508169052909e-3 1.420766939139e-2 -2.711338243160e-1 2.720452135191e-2 6.101855849179e-2 1.040887505174e-1 -1.134107287930e-1 1.395354243173e-2 1.389163953721e-1 3.329579287890e-1 6.305867340038e-2 8.301764569470e-2 1.567991980356e-1 1.833131315132e-1 -1.911284081440e-1 -2.343779567376e-2 -2.270559102095e-2 -5.857110524822e-2 1.331487555947e-1 -4.210379930486e-2 1.878984868752e-2 -9.988604510933e-2 1.323618549137e-2 1.909337330637e-1 -6.600082742457e-2 2.776308321781e-2 -2.879567353884e-2 -1.014616305950e-2 -8.251596797661e-2 -9.875331217338e-2 -1.435250608818e-1 -1.512544351227e-1 3.060084234375e-2 -5.447845124249e-2 7.685221895514e-2 3.410305393112e-2 8.525498141574e-2 -3.079766860483e-2 1.799022954991e-1 -1.764676502906e-1 -1.598475300560e-2 1.715648326672e-1 2.275628918645e-1 6.551917086656e-2 -7.398562067319e-3 -1.158583118801e-1 1.166105495970e-1 -3.186099550397e-2 -1.663236947468e-2 -6.357496353992e-2 1.049495145956e-1 -1.874492495984e-1 -1.199157480299e-1 
-3.330100043209e-2 2.426518433813e-1 5.001166372097e-2 2.222573786434e-1 -1.960538171534e-1 4.939695920681e-2 -4.953742084873e-2 -4.489716115556e-2 -1.315392544302e-1 2.195426491786e-2 1.372673176380e-1 -9.702564189497e-2 -2.066417649218e-1 5.255943092874e-2 -5.549856076431e-2 1.095783140832e-1 -1.620871209763e-1 8.538880563483e-3 -5.887542650477e-3 -9.618778391178e-2 -7.448573008603e-2 -5.344856286857e-4 -5.414639570737e-2 -1.355566426643e-1 -2.032313160957e-1 -3.584951016805e-3 1.783702798169e-2 -9.532120915777e-2 1.461360075744e-2 -1.353315026425e-2 1.198943557248e-1 -1.051832611529e-1 -3.838931785757e-2 -1.274760727293e-1 -7.307326570409e-2 -1.003779978971e-1 -4.685039430482e-2 -2.636447010368e-2 -1.275249887552e-1 -1.041218103434e-1 -1.278618656460e-1 1.958292089633e-1 2.378299283194e-1 -1.078665686807e-2 -1.825748407950e-2 -9.821213202517e-2 5.858086038256e-2 -8.496879876136e-2 3.707697047601e-1 -2.842660643601e-1 5.857146247316e-2 -1.786705072479e-1 2.160560065738e-1 -5.024278453707e-3 
1.284296542953e-1 -2.789407096527e-1 -1.064105421507e-1 1.921483438820e-2 1.709127568172e-1 -6.602714100771e-3 1.249589524723e-2 6.831350114253e-2 -4.774115005348e-3 1.620133943930e-1 -8.433648702003e-2 -1.070413501643e-1 -2.703206152788e-1 -8.870196046458e-2 2.328791261710e-2 -9.393988508444e-3 -2.232656662495e-1 4.149527495110e-1 -1.267065948189e-1 1.008157064843e-1 3.326482868959e-1 -2.519976384376e-1 1.240622960322e-1 -1.348185875178e-1 8.872357235795e-2 1.918311935362e-2 1.249084505128e-1 1.999783745422e-1 7.561467742016e-2 2.363763592221e-2 3.038634192150e-1 1.040946582241e-2 -3.698236178928e-2 9.000208857531e-2 1.786972543130e-1 -3.576954532191e-2 -2.717137207963e-4 -1.148199098532e-2 1.058205209755e-1 1.329928467967e-1 9.636786567329e-2 1.003570607886e-1 -2.863326750582e-2 -6.948316952515e-2 2.162480062163e-2 -2.814715257206e-1 1.365378862988e-1 -9.534693096572e-2 -1.085132458703e-1 -2.885307775037e-2 -4.682999826275e-2 -3.333855699198e-2 -5.789128708373e-3 6.870508195140e-3 8.485305597409e-2 
-1.153262863336e-2 -3.874363172361e-2 2.234179415157e-1 8.051313554764e-2 -1.255855987053e-1 3.855873079250e-2 7.841572790457e-2 2.626996556544e-2 1.239654127259e-1 1.051240219875e-1 -2.425180935039e-2 -3.750682126580e-1 -3.879474911245e-2 -1.427399458340e-1 2.824670698114e-1 9.782800343459e-2 4.162862737500e-2 5.160715989543e-2 -1.213557747845e-2 2.550328073776e-1 2.349232858867e-1 5.183430017311e-3 1.955219798244e-1 -9.777616332798e-2 1.766637236247e-1 8.756696666351e-2 1.383897722789e-1 -2.658023360459e-1 -2.153897895799e-1 -1.111388743642e-1 -1.087729024104e-1 2.614674333138e-1 -7.410507160882e-2 -5.877251465179e-2 -3.032803422199e-1 7.781166545622e-2 5.497062055103e-2 -1.531478869817e-1 -8.438708569534e-2 -1.553840659336e-1 -9.434095043259e-2 7.818533533870e-2 -3.417290628231e-1 2.222397244856e-2 2.022370564872e-1 1.742212784882e-1 2.027428414610e-2 -2.051660344734e-1 -1.668556666545e-1 -1.256683419931e-2 1.044984281250e-1 1.128885085206e-2 3.767731018655e-3 -7.719534833210e-2 -1.800219968636e-1 
-6.969986847534e-3 2.895018746726e-2 1.752741348998e-1 9.639688126235e-2 -1.065147138376e-1 -1.017146292552e-1 7.897299573494e-2 1.460297104652e-1 -9.012748969368e-2 8.041941490122e-2 9.295182874708e-2 -1.779032666013e-1 -3.117584143095e-2 -8.854287838796e-2 9.325871614370e-2 -9.346066572381e-3 -1.804490995590e-1 5.086507974353e-2 1.188065176958e-1 -4.498142865604e-2 1.498587789519e-3 1.154641233488e-1 5.649064006967e-2 -4.235597933499e-1 6.745911746793e-2 -1.208998064483e-1 1.507964192387e-1 -4.758049632570e-2 2.447169014556e-1 1.131888082422e-3 4.603578863874e-2 -1.943708239958e-1 -1.167083109053e-2 8.393023888633e-2 1.754507569208e-1 3.884280572650e-2 -5.201505568010e-2 5.585542280688e-2 1.640169497388e-2 1.137565012555e-1 -1.238697013655e-2 -1.196814339327e-1 5.280120476371e-2 -7.604780445989e-2 -6.881639767858e-3 3.239997901875e-2 -9.725635428238e-2 -2.096351885571e-1 1.368541865305e-2 -2.341341350673e-1 1.470746890614e-1 4.763787218999e-2 -1.117204741205e-2 -2.023353831525e-3 2.357564207845e-2 
-4.533927285523e-2 -2.778672666526e-2 9.028995686644e-2 1.273244746718e-1 1.443175612483e-1 -1.338258670883e-1 1.222598673545e-1 1.401723554243e-1 -1.098728202134e-2 -1.252626017598e-2 3.253129808127e-2 -5.786549891064e-3 -9.697974134797e-2 1.515184043034e-2 4.714893179772e-2 -7.456810894032e-2 -1.851129214693e-2 4.224276699632e-2 1.366036600783e-1 -1.243017729097e-1 -3.297192502464e-2 1.752232502522e-1 -3.409510715298e-2 3.651069886226e-2 -5.588547720310e-2 -5.934166691005e-2 7.337021228882e-3 4.721473872976e-2 -3.099203925347e-2 8.750192077314e-2 -2.242992516908e-1 -1.640681293714e-1 6.605476429048e-2 1.037154642993e-2 9.509558579486e-2 1.869084170405e-2 7.872863094376e-2 1.260902844930e-1 2.569353325457e-2 -1.099947877065e-1 -1.881143293823e-1 7.548836527336e-2 7.242847132891e-2 1.272317670647e-1 5.292289330754e-2 -5.233635219293e-2 -2.596397033380e-2 9.861614910440e-2 1.088926653224e-1 -1.267863663359e-1 9.329550851708e-2 -6.945034935116e-2 1.770614060819e-1 -1.566820493924e-1 -1.009875181447e-1 
7.244064769313e-2 -1.926245845126e-2 1.290719967999e-1 1.556492298680e-1 -2.496352707485e-3 5.857459921515e-2 -1.338765398311e-1 -7.025897881125e-1 -1.164506909269e-2 5.560406001459e-2 1.256749175743e-1 -3.045825673155e-1 1.543019985315e-1 2.523256426979e-2 -8.029839697645e-2 -4.059485214403e-2 -7.307560740409e-3 8.552953941099e-2 1.042808363007e-1 -1.160899543914e-1 -1.317523956952e-1 3.458379665065e-2 -7.409538667576e-2 -3.389373093686e-2 -6.534463841730e-2 -4.189675836595e-1 7.064536424272e-2 -1.173706589128e-1 -2.808937640420e-2 -1.004337102242e-1 -1.788828178133e-2 -1.933355098669e-2 8.452325530285e-3 1.026258994665e-1 -4.509696377382e-2 3.377386023298e-3 9.492068439972e-2 -2.500793951344e-2 2.778935346282e-2 1.054539469362e-1 -1.292112800258e-1 6.558554739306e-2 6.050965870062e-2 -2.158213080778e-1 -7.539761974713e-2 4.265066271772e-1 1.689609689060e-1 1.304123857552e-2 -4.773925120084e-2 -1.636845599769e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.091172688341e-2 -2.136207393031e-2 -1.942788209848e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.025897881125e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.165759087400e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.025897881125e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018488846669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908560270039e-1 5.110369311544e-1 4.613769613637e-1 7.607980235521e-1 4.532196823025e-1 5.085590892987e-1 1.787991698290e-1 4.899298271712e-1 4.966295444031e-2 3.420359326854e-2 4.121979463446e-3 3.002653384969e-2 4.589807397189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018427355699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932991876041e-1 5.094628552616e-1 4.641444190044e-1 7.600379794385e-1 4.536813003963e-1 4.794939855236e-1 1.827563117595e-1 5.133316832375e-1 4.590501605268e-2 2.660115225706e-2 4.799269908501e-3 3.560693526237e-2 4.930725999293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986199139023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850876447881e-1 5.893857626299e-1 3.852621883204e-1 5.862192059175e-1 3.831143418077e-1 5.488685452343e-1 2.983523009590e-1 5.204740571348e-1 5.113534022441e-2 6.242568022863e-2 6.015368441851e-2 6.009546266142e-2 5.562492469810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035911299818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.092605292295e-1 5.021336824812e-1 4.605151479276e-1 7.742093250995e-1 4.845495501495e-1 5.067423697608e-1 1.771984553045e-1 4.617460948326e-1 4.955130862398e-2 3.138391335237e-2 8.002167061771e-3 2.520940138699e-2 4.540935460803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009995030917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926304986366e-1 5.116112567331e-1 4.527890754829e-1 7.566367409043e-1 4.579161051798e-1 5.099992129671e-1 1.801816255307e-1 4.868805427630e-1 4.828944513349e-2 3.328845498017e-2 4.720579393899e-3 2.829993152675e-2 4.675156168482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993631049654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937926439770e-1 5.852946643441e-1 3.892544840448e-1 5.933796201085e-1 3.935718779809e-1 5.043682173503e-1 2.910269317319e-1 5.567428159525e-1 5.711509172566e-2 5.805215078764e-2 5.938674614899e-2 6.215390812997e-2 4.949189737218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978249701569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927536019052e-1 5.870664799637e-1 3.940978539244e-1 5.787283639499e-1 3.852874605774e-1 5.127769744126e-1 2.850483969477e-1 5.622502711056e-1 5.318339487815e-2 5.022141169310e-2 6.471450918542e-2 6.340028878993e-2 4.872069423580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020376749064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884708375635e-1 5.114958456403e-1 4.580482047751e-1 7.728077796012e-1 4.637435234326e-1 4.980901125695e-1 1.821753297506e-1 4.834077712708e-1 4.762697404024e-2 3.200246491545e-2 5.352478759436e-3 2.954715553059e-2 4.760827121457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990345605900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756572245698e-1 5.197404674524e-1 4.516309905066e-1 7.551112084787e-1 4.288983129499e-1 5.029204463470e-1 1.774101680067e-1 5.146519788770e-1 4.796764081060e-2 3.249844100299e-2 2.371953022934e-3 3.461517071967e-2 4.687160315615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996559273505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737709003827e-1 5.213746377681e-1 4.400413329799e-1 7.486197210894e-1 4.502659298739e-1 5.056409166804e-1 1.824783713524e-1 5.068743423028e-1 4.656700303281e-2 3.384059624007e-2 3.040284040832e-3 3.519079539033e-2 4.885444237086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001419507922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890140305730e-1 5.161385549110e-1 4.346415046666e-1 7.330280571016e-1 4.725082658212e-1 5.155930143162e-1 1.849212884013e-1 4.889557309185e-1 4.653085028701e-2 3.521381752396e-2 6.140837251512e-3 2.923857197311e-2 4.949498417678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977389278444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935196868959e-1 5.855400502396e-1 3.907711352051e-1 5.788213281963e-1 3.901414770768e-1 5.491244595718e-1 2.879617795283e-1 5.254714989295e-1 4.921085443090e-2 5.886964954564e-2 6.441433776559e-2 5.133743354443e-2 5.220558751467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012759429086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049626376332e-1 5.149267166415e-1 4.552870785068e-1 7.412560159747e-1 4.726584887339e-1 5.058804034989e-1 1.670290908355e-1 4.903960354655e-1 4.671136151165e-2 3.278515863496e-2 5.588971216957e-3 2.750372971649e-2 4.777374071548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019389383787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925603827458e-1 5.095771164652e-1 4.595837815735e-1 7.557306137505e-1 4.533386278365e-1 4.819950329370e-1 1.877518478443e-1 5.161111902666e-1 4.513792592119e-2 2.585328969998e-2 4.725705639036e-3 3.593890692757e-2 5.108496217957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981861943611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856568778834e-1 5.909774572219e-1 3.808033216035e-1 5.863294678935e-1 3.797301193507e-1 5.529561144336e-1 2.981627446196e-1 5.186515195091e-1 5.197279695392e-2 6.253287986240e-2 5.791734089246e-2 6.033394741823e-2 5.583735596882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027571158177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031661498099e-1 5.020866066032e-1 4.375770467217e-1 7.534709539886e-1 4.703425771326e-1 5.136161028934e-1 1.971357975815e-1 4.843207062493e-1 4.864281539238e-2 3.481496182601e-2 6.998511049051e-3 2.675484209121e-2 4.864408683824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005997940776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026318732342e-1 5.164076240395e-1 4.538791807544e-1 7.333950852895e-1 4.830566815066e-1 5.037035702864e-1 1.708855271896e-1 4.823098914248e-1 4.524035983212e-2 3.273324908560e-2 7.728230676025e-3 2.635832247968e-2 4.766834497718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998527760250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.442268251687e-1 6.137043519201e-1 3.822475280160e-1 5.604551197303e-1 3.662884897692e-1 5.140098194980e-1 3.370031199157e-1 5.417553911743e-1 5.242486691080e-2 7.756275483414e-2 8.135489324695e-2 8.268553308897e-2 4.480906697646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.958610992069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798433861098e-1 5.496414375171e-1 4.847582470448e-1 6.327517387644e-1 4.372666624643e-1 4.844423422651e-1 1.902030614960e-1 5.234047301436e-1 4.781172207870e-2 2.467178254044e-2 2.017389064335e-2 3.901503863595e-2 4.462695236507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004086995411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806542242988e-1 5.151512335682e-1 4.441953760827e-1 7.592555850336e-1 4.461819579792e-1 5.076504073956e-1 1.859572700304e-1 5.007186798678e-1 4.870713242563e-2 3.293755510409e-2 4.052613797246e-3 3.089694903896e-2 4.772801078845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992561531959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760672869644e-1 5.202480329347e-1 4.469104895252e-1 7.523062137155e-1 4.388072875516e-1 5.073629464839e-1 1.756426806396e-1 5.097704803822e-1 4.792983593361e-2 3.205717681018e-2 1.987742525817e-3 3.632284299622e-2 4.714851549587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003302750071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791807084692e-1 5.162264467660e-1 4.421762892091e-1 7.601425263811e-1 4.503524354794e-1 4.978495894802e-1 1.841990149448e-1 5.080374734334e-1 4.532380916542e-2 3.181497678631e-2 2.742320837052e-3 3.488809442679e-2 5.036906469251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986631659152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786195610779e-1 5.213639616030e-1 4.412176014589e-1 7.363483889831e-1 4.488172359093e-1 5.067014253069e-1 1.783948461660e-1 5.085968772159e-1 4.585985609027e-2 3.479976256663e-2 2.421009197663e-3 3.500155399173e-2 4.848957958484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013849581834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943997965435e-1 5.089049643509e-1 4.391093445692e-1 7.621974669976e-1 4.700091207049e-1 5.123568702552e-1 1.817873763631e-1 4.847126139663e-1 4.724357988094e-2 3.257394358974e-2 5.591158825871e-3 2.709577586194e-2 4.786756992482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015577400826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969882615056e-1 5.079851199130e-1 4.462301014908e-1 7.513579622798e-1 4.649998707598e-1 5.066405118866e-1 1.857912922047e-1 4.919016377227e-1 4.783061947969e-2 3.478695257302e-2 5.416008060634e-3 2.802435589851e-2 4.762470705085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024787372038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931933410924e-1 5.087947567909e-1 4.672230571289e-1 7.731845312971e-1 4.528366533279e-1 4.756151613453e-1 1.793547758002e-1 5.128826459804e-1 4.607132842276e-2 2.588324385755e-2 4.529363628200e-3 3.568167007823e-2 4.953684328810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988209959973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899156919289e-1 5.883939456207e-1 3.860170770646e-1 5.816492555673e-1 4.001752685168e-1 5.484939571554e-1 2.915854139084e-1 5.163635624015e-1 5.012357650442e-2 6.185318426057e-2 6.217417327039e-2 5.751965588223e-2 5.394519789139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976351900708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889300763664e-1 5.910486777237e-1 3.844567261279e-1 5.840010841359e-1 3.892330776521e-1 5.522082634361e-1 2.794546006479e-1 5.279694243266e-1 5.048716080642e-2 5.872510432431e-2 6.040502022015e-2 5.689762314668e-2 5.253506179433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980218305058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908998650160e-1 5.845387022663e-1 3.782202702323e-1 5.913477678974e-1 3.947411086895e-1 5.500917383152e-1 2.910120366985e-1 5.189618716677e-1 4.994354847590e-2 6.108916375491e-2 6.150782079193e-2 5.380306097501e-2 5.406135027733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986307269098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920454737782e-1 5.851859828484e-1 3.940498574570e-1 5.755422561304e-1 3.858791049041e-1 5.424662894472e-1 3.022823016052e-1 5.217158535531e-1 5.172195761632e-2 6.109092418990e-2 6.416452259753e-2 5.764421724133e-2 5.251852772923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035671886229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.075908697691e-1 5.056319804448e-1 4.797694258310e-1 7.693968248109e-1 4.741699791450e-1 4.683517626267e-1 1.745601177961e-1 4.953828380434e-1 4.666943077887e-2 2.621801779947e-2 8.637509954810e-3 3.045982246477e-2 4.883330676373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997934750963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728246073641e-1 5.198951862107e-1 4.444832932572e-1 7.513453999199e-1 4.486303416550e-1 4.991914950697e-1 1.854376975546e-1 5.070207953266e-1 4.682719759822e-2 3.443721953568e-2 2.087816545201e-3 3.741582471321e-2 4.833787621259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996160961309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744493124945e-1 5.198506283995e-1 4.473224123517e-1 7.506483727672e-1 4.313625303843e-1 5.069230427002e-1 1.811533702501e-1 5.163673893533e-1 4.796295873100e-2 3.463187374151e-2 2.212045121903e-3 3.574418108358e-2 4.753284393010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012662725929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888791334618e-1 5.128640862858e-1 4.459043487405e-1 7.458609898769e-1 4.708906264945e-1 5.135792858027e-1 1.908978530630e-1 4.791577262701e-1 4.958611417209e-2 3.492208333276e-2 6.306752639526e-3 2.819167138637e-2 4.562205440242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012536605920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883931866506e-1 5.128752430390e-1 4.468688480329e-1 7.569660343423e-1 4.669223538217e-1 5.138208624147e-1 1.858435924573e-1 4.776969833666e-1 5.006092516511e-2 3.414916679296e-2 5.713048186598e-3 2.793030461650e-2 4.529605703373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973637571833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887085874238e-1 5.891805321818e-1 3.776695792728e-1 5.772646997175e-1 3.875230233759e-1 5.558139247963e-1 2.887210317111e-1 5.301491193841e-1 5.014372375822e-2 6.004843831702e-2 6.475806957000e-2 5.167782591948e-2 5.197901640493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998311059298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798589752761e-1 5.166762489678e-1 4.533675252200e-1 7.551717859677e-1 4.431943158513e-1 5.061183824508e-1 1.813639318286e-1 4.968841222834e-1 4.927934993887e-2 3.691348262687e-2 2.412896995068e-3 3.212010038315e-2 4.494994150828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999780354012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792009800555e-1 5.166019957865e-1 4.443219285948e-1 7.647975738802e-1 4.480086918648e-1 5.017526948164e-1 1.763021247248e-1 5.049013264964e-1 4.681314883355e-2 3.308261480164e-2 2.380635459509e-3 3.421196350268e-2 4.740467519555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996517703253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761254708730e-1 5.198035976030e-1 4.394292985274e-1 7.552619673465e-1 4.486487685396e-1 5.095872148299e-1 1.754193052694e-1 5.061580958108e-1 4.700019666987e-2 3.534856263648e-2 1.608458706843e-3 3.403634066364e-2 4.809042577620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997187851162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809458483003e-1 5.165830882701e-1 4.493799708512e-1 7.619726389164e-1 4.360758600415e-1 5.041729183887e-1 1.746977167235e-1 5.094706649030e-1 4.792692364313e-2 3.512405716771e-2 1.889924895462e-3 3.226947871398e-2 4.667876034673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995075015897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842519375401e-1 5.170367491491e-1 4.484026838827e-1 7.555788298677e-1 4.466214057953e-1 5.014714759309e-1 1.684392976825e-1 5.069666490700e-1 4.675864078247e-2 3.635576859016e-2 1.743922924015e-3 3.367546155810e-2 4.777219312402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996394246798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852641655310e-1 5.146787688034e-1 4.467472793183e-1 7.666588625004e-1 4.475462270409e-1 5.084284243923e-1 1.670378419147e-1 4.974912879041e-1 4.835486567565e-2 3.450354379622e-2 1.823073802222e-3 3.227272593234e-2 4.558718018674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993498257943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818090005918e-1 5.181032414957e-1 4.434892594427e-1 7.537985381311e-1 4.469612488600e-1 5.128560413299e-1 1.685437911132e-1 5.024273848504e-1 4.865842087229e-2 3.625560153116e-2 1.610232764094e-3 3.287973484127e-2 4.610576211975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995147305422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753517416418e-1 5.185222214851e-1 4.479704115881e-1 7.480126010586e-1 4.421873974385e-1 5.087468480415e-1 1.873060549113e-1 5.009663963585e-1 4.921732613507e-2 3.567255196154e-2 2.609177687503e-3 3.247789307715e-2 4.610668403753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009692585314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922249242152e-1 5.111222958992e-1 4.703584789546e-1 7.502099586444e-1 4.403153507346e-1 4.749699590576e-1 1.850942587695e-1 5.228464126805e-1 4.623853246355e-2 2.601000348395e-2 5.772168904778e-3 3.569329645339e-2 4.883694505278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000302332309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744470089974e-1 5.191120800916e-1 4.434407585678e-1 7.615935492792e-1 4.437022290065e-1 5.067166843864e-1 1.780415497551e-1 5.076718646387e-1 4.751327126887e-2 3.380140651817e-2 1.771997432112e-3 3.481712854801e-2 4.767280381890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994374034499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752051322971e-1 5.203537571028e-1 4.467282289332e-1 7.480141849194e-1 4.423934889292e-1 5.034204450222e-1 1.831245367182e-1 5.105425673520e-1 4.732909807272e-2 3.326782885713e-2 3.155326896627e-3 3.342045355892e-2 4.741898583957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016491046389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954598923217e-1 5.068928763854e-1 4.858603293427e-1 7.522393963522e-1 4.459340743834e-1 4.591970252926e-1 1.915489830963e-1 5.179883442549e-1 4.529889377704e-2 2.561148268466e-2 6.988786457787e-3 3.508118878815e-2 4.838977325185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990344619222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746493243118e-1 5.203042086054e-1 4.416325184182e-1 7.507659422885e-1 4.390961967616e-1 5.121541917870e-1 1.786914435042e-1 5.072885226374e-1 4.809547484941e-2 3.578843343125e-2 2.862834576300e-3 3.250985316096e-2 4.650567488950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992739676285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747953361664e-1 5.214684885736e-1 4.420834926185e-1 7.491655111907e-1 4.410393139378e-1 5.079954082746e-1 1.792811681686e-1 5.126109100464e-1 4.777886998103e-2 3.274154162319e-2 2.391683754650e-3 3.348341684286e-2 4.790453510687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996397316244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710187763980e-1 5.223514921852e-1 4.479842363688e-1 7.478077233526e-1 4.385448901016e-1 5.051444902510e-1 1.811631201647e-1 5.138383848447e-1 4.758887634038e-2 3.286679630507e-2 2.356326513773e-3 3.799385389818e-2 4.773834951996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025291677994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002503251335e-1 5.028478581595e-1 4.709190687597e-1 7.788226439094e-1 4.472647945563e-1 4.724046311953e-1 1.772145532573e-1 5.136442462621e-1 4.581709101421e-2 2.662363066427e-2 5.606919811367e-3 3.546433294665e-2 4.841158232449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993234248424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778555107313e-1 5.186960664193e-1 4.390347236484e-1 7.549538326380e-1 4.430711493176e-1 5.130960043068e-1 1.765236753374e-1 5.075185302964e-1 4.732345365535e-2 3.449766234981e-2 1.737612888293e-3 3.173371751765e-2 4.719230931740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994642897560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770511929511e-1 5.184419655924e-1 4.389157487504e-1 7.592271430258e-1 4.400423912871e-1 5.092755732823e-1 1.782657831022e-1 5.113382646065e-1 4.737700451748e-2 3.244427615727e-2 2.098985919119e-3 3.257075799787e-2 4.759381037090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000124671251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781536928144e-1 5.184976316878e-1 4.502058024560e-1 7.490305777537e-1 4.421842937496e-1 5.061906210509e-1 1.769722718332e-1 5.094652614314e-1 4.824040418463e-2 3.435020185971e-2 2.226032650458e-3 3.750478451362e-2 4.710309526566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020878825803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999737021462e-1 5.052156622280e-1 4.724801982343e-1 7.627529773627e-1 4.503709085304e-1 4.717279632716e-1 1.830690780789e-1 5.141721685286e-1 4.549332579862e-2 2.600959739816e-2 5.817534730370e-3 3.521644329384e-2 4.857926620120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994868525795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787312333040e-1 5.190459197400e-1 4.483999593047e-1 7.519295116196e-1 4.450237504376e-1 5.063070183071e-1 1.752606144817e-1 5.048920153358e-1 4.822174953117e-2 3.511204338626e-2 2.640628690573e-3 3.259764423777e-2 4.670643741855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993236780821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767270115051e-1 5.192997910579e-1 4.395621830693e-1 7.557784091069e-1 4.406285664860e-1 5.092900979525e-1 1.752401800831e-1 5.135258045019e-1 4.702883102753e-2 3.296888739067e-2 1.823850235776e-3 3.326060145550e-2 4.810256694901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993387638058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762251523785e-1 5.200437017440e-1 4.468544501313e-1 7.510302925182e-1 4.402116627462e-1 5.041919020209e-1 1.790851103472e-1 5.107658406029e-1 4.768608691375e-2 3.355209401609e-2 2.813599724164e-3 3.376992713900e-2 4.715781777583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993948739510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760412663048e-1 5.189553688512e-1 4.488781073982e-1 7.482068824674e-1 4.436039280918e-1 5.054590103649e-1 1.848884527309e-1 5.011340833591e-1 4.903583409615e-2 3.628316664718e-2 2.816010679365e-3 3.302499942059e-2 4.562162909825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009879097704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882717796688e-1 5.121494235435e-1 4.612158454610e-1 7.646992781001e-1 4.409698744759e-1 4.794598097480e-1 1.803438602184e-1 5.209145094579e-1 4.631992110574e-2 2.674974498054e-2 4.983079380718e-3 3.481259681818e-2 4.898937474535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996875418390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764295242137e-1 5.193276928832e-1 4.456997156054e-1 7.522184886787e-1 4.460628862408e-1 5.081523474536e-1 1.781747288047e-1 5.053331660052e-1 4.802836258653e-2 3.379918218870e-2 2.499807747552e-3 3.452209790729e-2 4.662741807464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994905745532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800351419788e-1 5.180537293979e-1 4.453775627505e-1 7.606152817518e-1 4.448502179879e-1 5.090757234698e-1 1.713167422660e-1 5.028224713180e-1 4.840233590039e-2 3.396287715050e-2 1.751300856868e-3 3.223735084842e-2 4.640500985502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002254737223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777225797700e-1 5.187034447735e-1 4.468688312719e-1 7.629623981091e-1 4.458272052775e-1 4.988917003795e-1 1.775353900210e-1 5.064060529383e-1 4.661545511996e-2 3.672738230444e-2 2.017501951508e-3 3.375850719453e-2 4.821828811116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999909102141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831328729473e-1 5.159697156919e-1 4.478312857208e-1 7.581648522230e-1 4.499803249210e-1 4.983717611443e-1 1.734613819480e-1 5.061257782109e-1 4.654260352397e-2 3.377590508449e-2 2.343630179859e-3 3.637469828945e-2 4.783429225607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995462249044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747981257236e-1 5.200504708935e-1 4.441015781676e-1 7.520157310253e-1 4.382228831254e-1 5.090285745914e-1 1.807113444563e-1 5.089123279874e-1 4.833752630897e-2 3.430948339186e-2 2.230991174210e-3 3.594150092344e-2 4.680171127540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009759931464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954412260200e-1 5.090507825168e-1 4.355615406998e-1 7.507055273136e-1 4.717824886343e-1 5.158463583625e-1 1.879852308825e-1 4.813332585772e-1 4.787206984213e-2 3.429566289916e-2 5.795401222799e-3 2.693917964471e-2 4.715120484871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984750583065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908857308955e-1 5.853956496262e-1 3.896540125245e-1 5.783225252056e-1 3.999684795045e-1 5.477511941918e-1 2.972226167378e-1 5.143677450318e-1 5.056847314668e-2 6.037806416570e-2 6.371638178163e-2 5.379652404116e-2 5.272318621203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015041814414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885404865209e-1 5.127119698588e-1 4.650689341383e-1 7.608715718222e-1 4.440947871351e-1 4.804734941004e-1 1.804703880196e-1 5.174783192575e-1 4.649276713007e-2 2.620684085161e-2 4.872934337433e-3 3.886978763833e-2 4.888953360395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016419176773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926182291576e-1 5.102090241014e-1 4.724197751660e-1 7.639395966024e-1 4.359828233061e-1 4.728856034624e-1 1.791348649718e-1 5.245113657375e-1 4.624438011426e-2 2.609222782510e-2 4.591748232619e-3 3.872520226248e-2 4.906433583282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981878331526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889217071281e-1 5.868002764932e-1 3.839947068978e-1 5.846180019082e-1 3.887830025240e-1 5.482883746548e-1 2.951990312764e-1 5.224813602257e-1 5.083611823741e-2 6.055648047939e-2 6.227918303088e-2 5.494107939012e-2 5.417900928033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015922165125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946076783209e-1 5.091875966554e-1 4.386470487946e-1 7.603320544505e-1 4.727592857543e-1 5.126507809643e-1 1.846508447692e-1 4.824900659506e-1 4.772911798325e-2 3.315993020373e-2 5.365883583635e-3 2.720027599732e-2 4.714160169718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011279700317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902783578894e-1 5.097395200606e-1 4.559914239831e-1 7.620990896302e-1 4.412092149601e-1 5.064310691145e-1 1.824290888112e-1 5.002710789667e-1 4.908329562556e-2 3.269236489925e-2 4.995192846728e-3 2.945524004270e-2 4.660476348739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995459961578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766154785044e-1 5.195249493196e-1 4.372791393384e-1 7.545962769393e-1 4.528146627096e-1 5.073831204778e-1 1.757638177196e-1 5.067313157220e-1 4.619174237734e-2 3.403602063448e-2 2.229787243125e-3 3.349146838040e-2 4.880218221206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996130615372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748416809787e-1 5.192531703236e-1 4.360262887243e-1 7.574764502074e-1 4.532251773045e-1 5.083505522549e-1 1.769491438569e-1 5.057158727663e-1 4.600966852630e-2 3.381681876156e-2 2.524705636004e-3 3.323989964324e-2 4.870118638829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016387075740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999152044952e-1 5.072232904074e-1 4.651362133801e-1 7.600418744557e-1 4.456579507557e-1 5.063846571396e-1 1.784192504914e-1 4.906975779240e-1 4.997007161995e-2 3.403326604758e-2 4.323245061863e-3 2.851614874283e-2 4.606832521856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026045762310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003915786759e-1 5.135163623964e-1 4.604736398565e-1 7.487814879411e-1 4.884526304235e-1 5.101876188453e-1 1.776656491941e-1 4.639423877342e-1 5.031112153776e-2 3.140763849193e-2 1.039538786080e-2 2.446705635225e-2 4.605320300039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978191467514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847190046010e-1 5.917699214322e-1 3.823668861491e-1 5.727078802023e-1 3.984660401425e-1 5.246790537664e-1 2.867947220198e-1 5.570236346390e-1 5.393733596721e-2 5.266376231168e-2 6.151822285729e-2 6.211607458918e-2 4.942892883598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992862833384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960770349401e-1 5.861953786280e-1 3.937820705863e-1 5.828697686747e-1 3.997667754097e-1 5.103144400859e-1 2.925087815327e-1 5.472149633078e-1 5.618055862881e-2 5.745849836071e-2 6.022815723983e-2 6.213927941208e-2 4.812712657714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025101200323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972744355393e-1 5.084014778957e-1 4.647619885094e-1 7.538492065540e-1 4.624751465474e-1 5.034332472410e-1 1.848782651742e-1 4.850222759360e-1 4.950853657599e-2 3.443679114102e-2 5.137124121471e-3 2.911936449773e-2 4.680334058937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990822055420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955827465568e-1 5.845590712085e-1 3.863236352178e-1 6.005443880578e-1 3.759745513630e-1 5.473751388274e-1 2.920813770505e-1 5.266842948500e-1 5.266835783687e-2 5.865434533385e-2 5.532409338888e-2 5.946745988546e-2 5.558259584278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973351854236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.839655237459e-1 5.946865760222e-1 3.744656091155e-1 5.610209246206e-1 4.032885647890e-1 5.575187029024e-1 2.932318726738e-1 5.212935499110e-1 4.788806788056e-2 6.277853312294e-2 6.832820480493e-2 5.174722006144e-2 5.313850458622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022098136497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946161930447e-1 5.076014492015e-1 4.674461212078e-1 7.665426117572e-1 4.521534777695e-1 4.754550012597e-1 1.824610778086e-1 5.124154320954e-1 4.568123367064e-2 2.601374905201e-2 5.444998175675e-3 3.623025210968e-2 5.003653934412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993265886880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731874686054e-1 5.203285109078e-1 4.494964066967e-1 7.496795624205e-1 4.396872096996e-1 5.027916839445e-1 1.835639519887e-1 5.084293999270e-1 4.793229964009e-2 3.187895895206e-2 3.016703558617e-3 3.647790499019e-2 4.679582554912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976844983308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876395532772e-1 5.911888974623e-1 3.822463236164e-1 5.671924617654e-1 4.101580666165e-1 5.512101253670e-1 2.888581742986e-1 5.185216326901e-1 4.785527575442e-2 6.100131479003e-2 6.591771738182e-2 5.181236353516e-2 5.324307675323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992350207215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955307169774e-1 5.847869432151e-1 3.894726528985e-1 5.965500298858e-1 3.814661868268e-1 5.436483268428e-1 2.918169134399e-1 5.268025830761e-1 5.161704942464e-2 5.965952342561e-2 5.824008451014e-2 5.792623948254e-2 5.483295720939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019255177647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973111637198e-1 5.060071966075e-1 4.841577898644e-1 7.566523418712e-1 4.476969887182e-1 4.604059660817e-1 1.898166193337e-1 5.160179598032e-1 4.567101929762e-2 2.541039454679e-2 7.076462454443e-3 3.515717703316e-2 4.787409831542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994462030606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837192412296e-1 5.166135402975e-1 4.476901775856e-1 7.535071108710e-1 4.443158609985e-1 5.003777823141e-1 1.769501224605e-1 5.076797081620e-1 4.708048796209e-2 3.246655211104e-2 3.042737364003e-3 3.373998125023e-2 4.727872799989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973842351616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861740679479e-1 5.920092143858e-1 3.874288595410e-1 5.756521021040e-1 3.876449380943e-1 5.485574226666e-1 2.899028629184e-1 5.274237830836e-1 4.894225828057e-2 5.954607681038e-2 6.379214517355e-2 5.343402115245e-2 5.333459945759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030804838339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984779808167e-1 5.100460910542e-1 4.436839627189e-1 7.702876249236e-1 5.077194728589e-1 5.143998931893e-1 1.758124316274e-1 4.505632355479e-1 4.897451495407e-2 3.183297187894e-2 9.318871287530e-3 2.349380197314e-2 4.619398550876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994148407450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776114628515e-1 5.181306872019e-1 4.536023142831e-1 7.414526301605e-1 4.416229861787e-1 5.080348884758e-1 1.891713281051e-1 4.979569869161e-1 4.987171720072e-2 3.610304198439e-2 3.167600196110e-3 3.237063902705e-2 4.505212486843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988746956366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777404380849e-1 5.190459877653e-1 4.473475881289e-1 7.520661381329e-1 4.408054788739e-1 5.050052395047e-1 1.773997582321e-1 5.058071779208e-1 4.793725734904e-2 3.324780920394e-2 2.860688089203e-3 3.308199811780e-2 4.640139696230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034587048186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113670691083e-1 5.023240157082e-1 4.632607398424e-1 7.633978281527e-1 4.827456014961e-1 5.032313912861e-1 1.824781603195e-1 4.651427936462e-1 4.928875307054e-2 3.008665348568e-2 9.537794221517e-3 2.603036550305e-2 4.569588234565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984507027349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817977001409e-1 5.899005347867e-1 3.893936964111e-1 5.765426647923e-1 3.869325368683e-1 5.446887607498e-1 3.047599591340e-1 5.211742761674e-1 5.071654872169e-2 6.206357955406e-2 6.207390317112e-2 5.910361280012e-2 5.535925405203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019821673563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015731040512e-1 5.055236307987e-1 4.729209470137e-1 7.576269904012e-1 4.515105723518e-1 4.717756784477e-1 1.852207559519e-1 5.118149201712e-1 4.566626414697e-2 2.597334089606e-2 5.921818972467e-3 3.551239997518e-2 4.878125038527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018220123545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964043212889e-1 5.067548239342e-1 4.648564320527e-1 7.543605659837e-1 4.498050241047e-1 4.973106486472e-1 1.922915921525e-1 4.937561391800e-1 4.845106516266e-2 3.162596499020e-2 5.904844794037e-3 3.057507698601e-2 4.612362426808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014040987849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891880913472e-1 5.103473545486e-1 4.578990185307e-1 7.667789506321e-1 4.507727077897e-1 4.976102807763e-1 1.851145850279e-1 4.933147191330e-1 4.810901515573e-2 3.196247301646e-2 5.977815776972e-3 3.034564837086e-2 4.662032774320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983407636448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927995061103e-1 5.859634537820e-1 3.915567633474e-1 5.809557883073e-1 3.886383347392e-1 4.981155941701e-1 2.917970292962e-1 5.694687117640e-1 5.291542493344e-2 4.917720203753e-2 6.620196665185e-2 6.512386528738e-2 5.069399602169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991856597903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977003978244e-1 5.826401649390e-1 3.866783753990e-1 5.956110791448e-1 4.007115665034e-1 4.927340721148e-1 2.943252360318e-1 5.559131677289e-1 5.620156577345e-2 5.540762175600e-2 6.034006300771e-2 6.289229735638e-2 5.070099032331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007974422210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879118401364e-1 5.128317783936e-1 4.540593044844e-1 7.530625149306e-1 4.444905682229e-1 5.063759452860e-1 1.881838073917e-1 4.966154632520e-1 4.869075239039e-2 3.373215221966e-2 5.241563520481e-3 3.023715891852e-2 4.654157306279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015620924476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894451168530e-1 5.119552826989e-1 4.699758674894e-1 7.556873111207e-1 4.420164255930e-1 4.764677052568e-1 1.849385792261e-1 5.224094403842e-1 4.622212405601e-2 2.595950278801e-2 5.109530999209e-3 3.632630090853e-2 4.910773710200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998119241155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743080211122e-1 5.210200759220e-1 4.352636769031e-1 7.534880821422e-1 4.486465520583e-1 5.098303436135e-1 1.806205415910e-1 5.071204877300e-1 4.698180286686e-2 3.386125441520e-2 2.484511447420e-3 3.581679596385e-2 4.867709538973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994096122934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743097470078e-1 5.208414187984e-1 4.449426935774e-1 7.497012977820e-1 4.410583527264e-1 5.020399704718e-1 1.819867036496e-1 5.119378619594e-1 4.650096200452e-2 3.336540526177e-2 3.303711761075e-3 3.552714824083e-2 4.858084969272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016535113516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933635658323e-1 5.087581212597e-1 4.621982700196e-1 7.580364551222e-1 4.444768745408e-1 4.848000009032e-1 1.840130606962e-1 5.185605543671e-1 4.663856753664e-2 2.648120868598e-2 4.775266521809e-3 3.589463317614e-2 4.853853485482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992888499623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749314611845e-1 5.214332198960e-1 4.463432306855e-1 7.482120581748e-1 4.423149036774e-1 5.093115400747e-1 1.779012555567e-1 5.070440682795e-1 4.828661360212e-2 3.411551877490e-2 2.371266842361e-3 3.369348779051e-2 4.692987508400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993495464782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757356852601e-1 5.202792882662e-1 4.452193955380e-1 7.539094670929e-1 4.379194983399e-1 5.035929517938e-1 1.776120840716e-1 5.145236423648e-1 4.763928200803e-2 3.322003317517e-2 2.315384174066e-3 3.378870547750e-2 4.774004721991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997444076627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773378229559e-1 5.185165533198e-1 4.455679673616e-1 7.599242065052e-1 4.412483360334e-1 5.036292247700e-1 1.749592331540e-1 5.110664847731e-1 4.672960337512e-2 3.295882042661e-2 2.060774344661e-3 3.537971739771e-2 4.806533220936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997074240864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803752817029e-1 5.175850633430e-1 4.459344529632e-1 7.618321700497e-1 4.422354940879e-1 5.055802366653e-1 1.716067150975e-1 5.086654844045e-1 4.678392008783e-2 3.268865650477e-2 1.760026187014e-3 3.430560969072e-2 4.772113007955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019091369403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975037480966e-1 5.075592935750e-1 4.679533599575e-1 7.629385359245e-1 4.523556790607e-1 5.006374839840e-1 1.780666243530e-1 4.881679329932e-1 4.979983162815e-2 3.485591114041e-2 4.765673674807e-3 2.858616018426e-2 4.590113483144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993618786181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714167034127e-1 5.214023689525e-1 4.372926221665e-1 7.506165213077e-1 4.495998801659e-1 5.120450162203e-1 1.827846814552e-1 5.026600948111e-1 4.734140274555e-2 3.574745265641e-2 2.704408193766e-3 3.221816539798e-2 4.778946869509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017653043017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958368314434e-1 5.071391338166e-1 4.524795172283e-1 7.515742799204e-1 4.786775613857e-1 5.076889447855e-1 1.909003631826e-1 4.719689687658e-1 4.776338980052e-2 3.208932562108e-2 6.964455497965e-3 2.830079102167e-2 4.626948054795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997398679240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999694280832e-1 5.830330959606e-1 4.012698345431e-1 6.008270370701e-1 3.831164468652e-1 5.098317898624e-1 2.885558842083e-1 5.498566373108e-1 5.684975028105e-2 5.839681313192e-2 5.946453734157e-2 5.743598976313e-2 4.879143481882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018177617616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901387936120e-1 5.134925406056e-1 4.641205590431e-1 7.463345216090e-1 4.668377670765e-1 5.022558393019e-1 1.900434227392e-1 4.822922761721e-1 4.830153748773e-2 3.339154762121e-2 6.744813110154e-3 2.724055088713e-2 4.698344834994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992583842775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914591348960e-1 5.851613562337e-1 4.100485564181e-1 5.691264893651e-1 3.896735716894e-1 5.079997893503e-1 2.991782678869e-1 5.552124389197e-1 5.378115354731e-2 5.087215280835e-2 6.729617962279e-2 6.581665252646e-2 4.695809951086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000622122099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.009335555356e-1 5.808609788859e-1 3.945149188955e-1 6.034292673041e-1 3.837694110271e-1 5.133164531389e-1 2.914067558798e-1 5.501264389424e-1 5.826099752839e-2 6.081890817554e-2 5.731046908924e-2 5.650835980752e-2 4.936560788912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018957709476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921349493784e-1 5.086917649274e-1 4.528883692204e-1 7.528262917847e-1 4.832684871822e-1 5.090684764215e-1 1.915155881315e-1 4.674228869958e-1 4.778752344415e-2 3.271755771218e-2 7.132522391258e-3 2.765847916400e-2 4.584481272200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991902079577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787954636080e-1 5.183410654280e-1 4.438935297830e-1 7.559835536761e-1 4.369264819597e-1 5.083494434395e-1 1.746592296634e-1 5.132136653778e-1 4.745311376321e-2 3.206010337339e-2 1.928412057346e-3 3.276689715804e-2 4.753112028968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991149753883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739965679799e-1 5.205810680204e-1 4.346593571407e-1 7.491590419510e-1 4.440019585643e-1 5.112798469328e-1 1.830298013934e-1 5.095483430384e-1 4.619785317638e-2 3.318014811176e-2 2.731997794340e-3 3.372068977369e-2 4.906308000567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996056967879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756316714032e-1 5.211871688978e-1 4.410951089897e-1 7.492281176437e-1 4.506999503690e-1 5.064462085000e-1 1.800899003634e-1 5.064282872757e-1 4.612011536732e-2 3.336052968667e-2 2.856449650096e-3 3.386250000928e-2 4.905095972338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993447272942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800023289973e-1 5.176977147420e-1 4.499347055917e-1 7.559916036587e-1 4.380646459203e-1 5.054309828899e-1 1.760658608040e-1 5.063550914151e-1 4.814568244654e-2 3.283889506409e-2 2.801726214371e-3 3.354095302444e-2 4.657708217381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993617384892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813518456009e-1 5.170113299110e-1 4.458636272310e-1 7.586528851414e-1 4.415131503326e-1 5.029573993484e-1 1.734501677694e-1 5.108890577202e-1 4.676092268281e-2 3.247099692472e-2 2.066190763339e-3 3.282499817381e-2 4.780481329218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995544456739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806836998041e-1 5.174313591724e-1 4.416745763156e-1 7.582543861400e-1 4.451397070991e-1 5.109849231359e-1 1.733277520255e-1 5.066872488409e-1 4.752972241752e-2 3.248420404228e-2 1.731440332288e-3 3.228625046805e-2 4.732918694540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993880447110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784238315015e-1 5.184413817697e-1 4.480978752986e-1 7.542920561612e-1 4.427197766583e-1 5.037491322192e-1 1.784349195719e-1 5.057164555174e-1 4.796606944504e-2 3.274648423722e-2 2.619827463834e-3 3.370476396143e-2 4.696787330434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017955214616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960145620990e-1 5.087041918917e-1 4.824570086172e-1 7.485824740872e-1 4.471135812985e-1 4.655989176987e-1 1.895019498963e-1 5.173274546122e-1 4.559690776155e-2 2.478072586232e-2 6.644713418801e-3 3.685298885974e-2 4.877973851289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996154469429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740039746796e-1 5.207303310805e-1 4.436616425745e-1 7.501226864965e-1 4.447056110970e-1 5.091718578328e-1 1.813745669253e-1 5.067938148013e-1 4.841842233648e-2 3.384422846786e-2 2.599454778719e-3 3.404350225039e-2 4.668437610773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994732292545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775861193347e-1 5.186834304089e-1 4.485854098140e-1 7.562188339691e-1 4.405062254077e-1 5.043446837083e-1 1.778189555544e-1 5.065314915063e-1 4.809600953321e-2 3.387254334145e-2 2.455625815759e-3 3.325903955918e-2 4.677392459146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020071571053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937564321995e-1 5.100306331339e-1 4.501032401740e-1 7.554761458733e-1 4.763363040371e-1 5.042799735695e-1 1.861352877136e-1 4.811368739949e-1 4.769706652153e-2 3.339699283404e-2 5.729869822251e-3 2.875175968146e-2 4.724099149818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988183012343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938595497683e-1 5.869853768347e-1 3.865928365463e-1 5.893962810243e-1 3.988421311786e-1 5.414231062752e-1 2.894185558075e-1 5.183788658057e-1 4.978764508279e-2 6.284953646506e-2 5.745244245221e-2 5.738479578281e-2 5.581188931985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997872281136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725717485803e-1 5.209447678394e-1 4.457110798863e-1 7.552255599469e-1 4.408268301560e-1 5.060378314215e-1 1.818696681398e-1 5.076360829169e-1 4.812058525759e-2 3.462113593921e-2 2.191960514989e-3 3.484911932658e-2 4.726591121109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009764571463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841700069145e-1 5.161647409811e-1 4.733444449755e-1 7.565180471927e-1 4.411830986680e-1 4.702586345826e-1 1.838647729211e-1 5.221065987437e-1 4.596924918636e-2 2.535160966967e-2 6.074633644299e-3 3.563604664120e-2 4.912268734282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970037698122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881757316627e-1 5.922404201345e-1 3.926744284505e-1 5.696570014064e-1 3.827647617218e-1 5.511526956655e-1 2.833907328634e-1 5.325938143083e-1 5.041305750964e-2 5.593209046675e-2 6.358492240412e-2 5.660489936456e-2 5.085314216361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035581065007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080336811794e-1 5.032655868312e-1 4.732113317511e-1 7.674908044252e-1 4.670584144268e-1 4.741295672261e-1 1.795908843218e-1 5.012623749626e-1 4.667677094814e-2 2.660130782906e-2 8.925902332342e-3 3.029942286253e-2 4.903501591081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017939650915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941605365768e-1 5.087376717612e-1 4.424403798507e-1 7.668774157369e-1 4.592651730572e-1 5.071688924204e-1 1.772023246515e-1 4.956579068826e-1 4.778254149266e-2 3.638174915949e-2 4.306306673232e-3 2.997126582969e-2 4.798748682257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003042814069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827256221648e-1 5.150733264069e-1 4.428248068519e-1 7.648610834093e-1 4.496375299884e-1 5.044125746681e-1 1.736336437398e-1 5.029980601519e-1 4.672885454088e-2 3.500809766479e-2 1.967309430467e-3 3.561040625855e-2 4.756149879308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998592751837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770190144099e-1 5.182157480405e-1 4.437269577499e-1 7.511324557964e-1 4.517913768379e-1 5.023266599719e-1 1.832268455205e-1 5.028002229169e-1 4.718796919059e-2 3.493705061906e-2 2.584668228782e-3 3.607888654653e-2 4.756489600827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994196587144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769487257309e-1 5.197990111619e-1 4.470632368012e-1 7.519580921713e-1 4.466613805726e-1 5.087263902143e-1 1.800194326300e-1 4.975142077234e-1 4.931609498413e-2 3.374823456182e-2 2.739064700246e-3 3.399587327523e-2 4.570684261676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993400613513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.814382296109e-1 5.897676524011e-1 3.810710662589e-1 5.844240189029e-1 3.927031083319e-1 5.494327064835e-1 3.002200717566e-1 5.233720426875e-1 5.044776527283e-2 6.428899298459e-2 6.242693961812e-2 5.786838908001e-2 5.593963012439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969568395136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951970846867e-1 5.859895214944e-1 3.965061986498e-1 5.776287896826e-1 3.907369118243e-1 5.463480975289e-1 2.843153963939e-1 5.206186874562e-1 5.016390318715e-2 5.550235011524e-2 6.169377830722e-2 5.404583881620e-2 5.082183699343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016358849643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915186107408e-1 5.119197699939e-1 4.776872543899e-1 7.633452010523e-1 4.470907309804e-1 4.654002261775e-1 1.799792369173e-1 5.176878442328e-1 4.598117157198e-2 2.565419840444e-2 5.641516189069e-3 3.537479113104e-2 4.907829786110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995826550521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771051436780e-1 5.191045109667e-1 4.454282905898e-1 7.531585113732e-1 4.443120383891e-1 5.073114342670e-1 1.793166204232e-1 5.057042468381e-1 4.804740295342e-2 3.364286153615e-2 2.421431406849e-3 3.352295472913e-2 4.675110337046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997459135586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783559251684e-1 5.188010458896e-1 4.421340000795e-1 7.582306091627e-1 4.417205120039e-1 5.068352696114e-1 1.758557607520e-1 5.115458927690e-1 4.705891401315e-2 3.268730965236e-2 1.768256438568e-3 3.397297650246e-2 4.849266354308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014525222027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906765749398e-1 5.115488139821e-1 4.422068499752e-1 7.531552825052e-1 4.747142306346e-1 5.123865801544e-1 1.863608086162e-1 4.825121520678e-1 4.767391020887e-2 3.335680643417e-2 5.838923383044e-3 2.711074176894e-2 4.698354735625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992901551520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774803606329e-1 5.197930642639e-1 4.479251558015e-1 7.507741707589e-1 4.384102220554e-1 5.082633266591e-1 1.775323427791e-1 5.076253912814e-1 4.857364903833e-2 3.360052215679e-2 2.602539935701e-3 3.370162890761e-2 4.661917724944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993620865367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788514130200e-1 5.191037347581e-1 4.390373953131e-1 7.504830910367e-1 4.486032170825e-1 5.067758675075e-1 1.788313136890e-1 5.076209618968e-1 4.607129252748e-2 3.338112717079e-2 2.720991215839e-3 3.315120746445e-2 4.898925268486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979759456628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864329835373e-1 5.886134507403e-1 4.105240433476e-1 5.720793890284e-1 3.855919201792e-1 5.028841891742e-1 2.917415904696e-1 5.621939345414e-1 5.341275419074e-2 5.108369230759e-2 6.467935345805e-2 6.246062827068e-2 4.806152738265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015309202420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916580316228e-1 5.112058387056e-1 4.560208756468e-1 7.503819012545e-1 4.561527069139e-1 5.090133496489e-1 1.868946134882e-1 4.914226184067e-1 4.789492806536e-2 3.261298271311e-2 6.208935379920e-3 2.872362827207e-2 4.711879230193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997044877489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743786277192e-1 5.199336214395e-1 4.427249737476e-1 7.579029655958e-1 4.392805646286e-1 5.096579775873e-1 1.764221771641e-1 5.121993580502e-1 4.756882084103e-2 3.473199595537e-2 1.650657965004e-3 3.282586742665e-2 4.776726936894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002338800831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796715560670e-1 5.163662982177e-1 4.482892480869e-1 7.640244116127e-1 4.391930646537e-1 5.085049021007e-1 1.752254417297e-1 5.058093302020e-1 4.871159402574e-2 3.585059266868e-2 1.698403369349e-3 3.278722022526e-2 4.620673787139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995168991049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734596532222e-1 5.210519382515e-1 4.384546988492e-1 7.512312157222e-1 4.489313509064e-1 5.129315078350e-1 1.802764277924e-1 5.021495947649e-1 4.776301767823e-2 3.614390508135e-2 2.497051876622e-3 3.302589894027e-2 4.725273012878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019303848416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914425378085e-1 5.087093911925e-1 4.634788939722e-1 7.640212506648e-1 4.483059898887e-1 5.066562384912e-1 1.830078002635e-1 4.898812278599e-1 4.973691348347e-2 3.422268330477e-2 5.462637737335e-3 2.910052255989e-2 4.527776118923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001930280745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819244674366e-1 5.163605064521e-1 4.512142634007e-1 7.609163856475e-1 4.392024177378e-1 5.096465412251e-1 1.728675302029e-1 5.032930020700e-1 4.954635886969e-2 3.691043462188e-2 1.780081123919e-3 3.306593050237e-2 4.520236145452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999893697149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726147003354e-1 5.204572545583e-1 4.411720410845e-1 7.600481498455e-1 4.436754501865e-1 5.090324922577e-1 1.770838274368e-1 5.106911855992e-1 4.751591916647e-2 3.544067979200e-2 1.632742228054e-3 3.264846489251e-2 4.788078976590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012897107656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933460439544e-1 5.102256860263e-1 4.455324321497e-1 7.437774505576e-1 4.746636093495e-1 5.091417518054e-1 1.903827600973e-1 4.834361968991e-1 4.715367714326e-2 3.344071502223e-2 6.695966878668e-3 2.783796346056e-2 4.726285431187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998327560348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762568768509e-1 5.192285481613e-1 4.394233467908e-1 7.574821615013e-1 4.407349132447e-1 5.110417184940e-1 1.771354787971e-1 5.123409940894e-1 4.719955888459e-2 3.309517788862e-2 1.800381590087e-3 3.411045267050e-2 4.847795138430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993471806720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780461371569e-1 5.198391036521e-1 4.414113604826e-1 7.510283675814e-1 4.445015212853e-1 5.095271956088e-1 1.736183485220e-1 5.108548234100e-1 4.727176075929e-2 3.353894614505e-2 1.827705008787e-3 3.414926712469e-2 4.785726998266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999431672620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794331430180e-1 5.169248068822e-1 4.434065504664e-1 7.612399390203e-1 4.386013630158e-1 5.085180194496e-1 1.777775692175e-1 5.098693803197e-1 4.796560737481e-2 3.307088193073e-2 2.222686234779e-3 3.352218115089e-2 4.687954453911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986933702543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937167898072e-1 5.854158647646e-1 4.024040439405e-1 5.837046592664e-1 3.889540017662e-1 5.381695073273e-1 2.923587558993e-1 5.212442488867e-1 5.039747100852e-2 5.828063076660e-2 6.273186175992e-2 5.747857161911e-2 5.207729573085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980224800396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868966307524e-1 5.862806807002e-1 3.842775659947e-1 5.819212580292e-1 3.999044007215e-1 5.486481873269e-1 2.943861428821e-1 5.176664585909e-1 4.941016142942e-2 6.259948080724e-2 6.083431448582e-2 5.334322427675e-2 5.405629439914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016524909949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948491926547e-1 5.076582988193e-1 4.621775020475e-1 7.635132080147e-1 4.461547432726e-1 4.793478701981e-1 1.813765142765e-1 5.197047147176e-1 4.634853112234e-2 2.661418232117e-2 4.593454335582e-3 3.505065540004e-2 4.913604276912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993872020914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727230801118e-1 5.208408670958e-1 4.488797200739e-1 7.507387057070e-1 4.349604285998e-1 5.075354532538e-1 1.810581920790e-1 5.110405129135e-1 4.933924667334e-2 3.299171410572e-2 2.462850029794e-3 3.449008244529e-2 4.681116782542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022765670488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957362871830e-1 5.084382941802e-1 4.570988608841e-1 7.641312676327e-1 4.547639138688e-1 4.837887018547e-1 1.778309777473e-1 5.160312068351e-1 4.627333608656e-2 2.710655614306e-2 3.228182501468e-3 3.772665281864e-2 5.061143275201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015351015213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963748769373e-1 5.083623382148e-1 4.391283985921e-1 7.630115048063e-1 4.664631902075e-1 5.154222241657e-1 1.787180396192e-1 4.856361526560e-1 4.900898445734e-2 3.341348740974e-2 3.967528554918e-3 2.878114044527e-2 4.706314914664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993161179309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793543609506e-1 5.188581794109e-1 4.486814691356e-1 7.525993480855e-1 4.391940137667e-1 5.060538290115e-1 1.763913142831e-1 5.075362446859e-1 4.832034099817e-2 3.393232398483e-2 2.438687593162e-3 3.342832101050e-2 4.637274639236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997269245145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778283211381e-1 5.184445482713e-1 4.402232538476e-1 7.583513724077e-1 4.447217414158e-1 5.109614426885e-1 1.758569063536e-1 5.077882080335e-1 4.850973013687e-2 3.262591557505e-2 2.362915504289e-3 3.195298198747e-2 4.764190778501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980253259515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835490607643e-1 5.901574427615e-1 3.923790706979e-1 5.780722350555e-1 3.834539012763e-1 5.446437195389e-1 2.975106673628e-1 5.257288289706e-1 5.119065863573e-2 5.943859604760e-2 6.334483549647e-2 5.815847564403e-2 5.262576726301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014379514511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907841833312e-1 5.107359663054e-1 4.455474736169e-1 7.546608407374e-1 4.627808834536e-1 5.092285387920e-1 1.849091107241e-1 4.922169090500e-1 4.800463160397e-2 3.342131991930e-2 4.935456639036e-3 2.943664828907e-2 4.771755204928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989964182126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751999217458e-1 5.212324853323e-1 4.387357476186e-1 7.494068741748e-1 4.444567759547e-1 5.109530229413e-1 1.782842821654e-1 5.076418818458e-1 4.783171345389e-2 3.330819461693e-2 2.362372936296e-3 3.325430338535e-2 4.729660595441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992677198129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748089750352e-1 5.194354835579e-1 4.496135910375e-1 7.517116284440e-1 4.341518050926e-1 5.028597472419e-1 1.830909999124e-1 5.140544546771e-1 4.775071333730e-2 3.194211599346e-2 3.019414729589e-3 3.343241575248e-2 4.680585331779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014795511786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969671887615e-1 5.082774456284e-1 4.491458870209e-1 7.484403317964e-1 4.747064794898e-1 5.055374469892e-1 1.882809662463e-1 4.817520195475e-1 4.719481974420e-2 3.284426942603e-2 6.774396745169e-3 2.784017989886e-2 4.703408049229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978637014010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876997026196e-1 5.863111047943e-1 3.856749169036e-1 5.798555189755e-1 4.019943835930e-1 5.460573914887e-1 2.952031951544e-1 5.160965329429e-1 4.930713010892e-2 6.166473758802e-2 6.167458328189e-2 5.376095411311e-2 5.333686244610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016257356343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925928874719e-1 5.097288314684e-1 4.622942611943e-1 7.588007381750e-1 4.462542480471e-1 4.817786447116e-1 1.810961721051e-1 5.206753210059e-1 4.647812386991e-2 2.667047650874e-2 4.637626458009e-3 3.627038211963e-2 4.897964320717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998972784637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772228117139e-1 5.181999680794e-1 4.446393149844e-1 7.628242947327e-1 4.403255250815e-1 5.062713428049e-1 1.782525211204e-1 5.055855827946e-1 4.809083142658e-2 3.379274945163e-2 2.371289656126e-3 3.455202863411e-2 4.684452415635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994500967101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748500336004e-1 5.201376570631e-1 4.415757354235e-1 7.542208527146e-1 4.424939282908e-1 5.120185299499e-1 1.767078837276e-1 5.098109167773e-1 4.779707021882e-2 3.247531314956e-2 2.002238416185e-3 3.304898603725e-2 4.736182173183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998409934601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780979627107e-1 5.181545593353e-1 4.444889851014e-1 7.558544254720e-1 4.409236850774e-1 5.069327783529e-1 1.795809344405e-1 5.102503037612e-1 4.737857765138e-2 3.294104159463e-2 2.550294646901e-3 3.353457849051e-2 4.772180796573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999533395290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762414226140e-1 5.189272033802e-1 4.533895251667e-1 7.534176781514e-1 4.405236501326e-1 4.997667928133e-1 1.793132272231e-1 5.112854160874e-1 4.733002260625e-2 3.312813743939e-2 2.858252860007e-3 3.610519237518e-2 4.724687444016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018614605543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951136389653e-1 5.079014887684e-1 4.677091112772e-1 7.629252532176e-1 4.457354499347e-1 4.765210213177e-1 1.804240520947e-1 5.203758191289e-1 4.600140401088e-2 2.640640919193e-2 4.753971312011e-3 3.569038875620e-2 4.905659756725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995461144756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772367400612e-1 5.191882645010e-1 4.382368217615e-1 7.512875496203e-1 4.468700420010e-1 5.066058945361e-1 1.798191204255e-1 5.105394943894e-1 4.615578453016e-2 3.298703220930e-2 2.705300644919e-3 3.467374931253e-2 4.915535076268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994562671221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767269580319e-1 5.190899980495e-1 4.452952470584e-1 7.571263736205e-1 4.367144708933e-1 5.096888114472e-1 1.748458119023e-1 5.125611567119e-1 4.799085495225e-2 3.223284712664e-2 1.952294035598e-3 3.323292242724e-2 4.710492496421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998308207167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791444602142e-1 5.172850734734e-1 4.479754752802e-1 7.571598214822e-1 4.414435944071e-1 5.065839367616e-1 1.768522325093e-1 5.075140067192e-1 4.797865729416e-2 3.265940975371e-2 2.352173817300e-3 3.472467878689e-2 4.663468666791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996825365990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784774373355e-1 5.183777070693e-1 4.382921605978e-1 7.602467650526e-1 4.425545928955e-1 5.123783801647e-1 1.732362084620e-1 5.101545200192e-1 4.774339780407e-2 3.318406187126e-2 1.767160561678e-3 3.291951276523e-2 4.749346139118e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995444921737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209220242118e0 4.039852799360e-1 1.173946708302e0 1.132451146874e0 1.874751929371e0 1.442067160693e-1 7.785025244238e-2 -6.935800954629e-2 5.385667635988e-3 1.724471993661e-2 1.252070456430e-2 9.791933662213e-3 3.447630370639e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983038459049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197982024232e0 4.099598013324e-1 1.686512199153e0 1.131356185597e0 1.346177356913e0 -9.464033063406e-3 7.673432186215e-2 9.587979172839e-2 3.998398591359e-3 1.142681268984e-2 1.279935849253e-2 1.496748425255e-2 4.708757267921e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983276358834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203724065544e0 4.074098918903e-1 1.689893740244e0 1.126210779416e0 1.350034023840e0 -1.022805161270e-2 7.541296408608e-2 9.321181014743e-2 3.896386496900e-3 1.142357952992e-2 1.275151067047e-2 1.492219978247e-2 4.613458798901e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973760124635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176628467369e0 4.210623161847e-1 1.146472802591e0 1.137716007248e0 1.854918340377e0 1.585840939801e-1 8.689847151264e-2 -5.869146846986e-2 5.713801365455e-3 1.772916022540e-2 1.281317647965e-2 1.014319749564e-2 3.771758275450e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004218068550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243659292677e0 3.853662132335e-1 1.701486192918e0 1.136992178926e0 1.357675822909e0 -1.912852696036e-2 7.131962527779e-2 8.051665223281e-2 3.961079079361e-3 1.089688109496e-2 1.228006484623e-2 1.447503989722e-2 4.717552417616e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989768434880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209243029471e0 4.035988754773e-1 1.691393226407e0 1.127950823363e0 1.354884434939e0 -1.159787828910e-2 7.462466802656e-2 9.211319136515e-2 4.097152022982e-3 1.120451899463e-2 1.277072530927e-2 1.473557123401e-2 4.750096560129e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991684349560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225816024010e0 3.959968706122e-1 1.170625632909e0 1.135052926968e0 1.868686691843e0 1.393235209519e-1 7.605336143387e-2 -6.680019049073e-2 4.935504652790e-3 1.674818659506e-2 1.241807254546e-2 9.246467653372e-3 3.581279877342e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998480903579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223294525078e0 3.977464603404e-1 1.665249137478e0 1.123667592848e0 1.397130897604e0 -7.499366446638e-3 7.670963171169e-2 7.409560400092e-2 3.779080244618e-3 1.144128567423e-2 1.235888275423e-2 1.555711947012e-2 4.950052821393e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968816775044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191548569224e0 4.144995265878e-1 1.164982365625e0 1.104707049144e0 1.847275166147e0 1.667622964226e-1 8.327417752125e-2 -5.392321864258e-2 5.292581342970e-3 1.697701122120e-2 1.405056852894e-2 9.456334676172e-3 3.914347245496e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988478408059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213786242142e0 4.037124155432e-1 1.651476557581e0 1.117283934187e0 1.389743878463e0 -8.915121577814e-4 8.357258749084e-2 8.030080345192e-2 4.129401612776e-3 1.174191350292e-2 1.250610658612e-2 1.580247656571e-2 5.313603091346e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978894193364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204439230925e0 4.080479858207e-1 1.690611771445e0 1.109250833154e0 1.357170313013e0 -8.856670365456e-3 7.900879472848e-2 9.134632541953e-2 3.864279313308e-3 1.137288760781e-2 1.272673616970e-2 1.526429711988e-2 4.647409012463e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974492950297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188176786471e0 4.158508144366e-1 1.687284207966e0 1.114742628606e0 1.343095861634e0 -5.662653849816e-3 8.013014068827e-2 1.022724586869e-1 4.044247478360e-3 1.149364119169e-2 1.324116709047e-2 1.507297653808e-2 4.750673358958e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976427459560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201966023717e0 4.089438587669e-1 1.691400868452e0 1.106449217060e0 1.346495810231e0 -9.243417670887e-3 8.046524246267e-2 1.014231230897e-1 4.207460359871e-3 1.132792454276e-2 1.299035579172e-2 1.508925476788e-2 4.911737989382e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969860469150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195646105730e0 4.132464472113e-1 1.683440573375e0 1.109189014091e0 1.334462646535e0 -3.102692428624e-3 8.333127761705e-2 1.047016903784e-1 4.087167167185e-3 1.144154016633e-2 1.331022482521e-2 1.519850637987e-2 4.907968102336e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996955445737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231326739378e0 3.926184485516e-1 1.691558249305e0 1.135543655217e0 1.352569332908e0 -1.332052902419e-2 7.527632724759e-2 8.446365656288e-2 3.919831776548e-3 1.107484094787e-2 1.251196768642e-2 1.463858275789e-2 4.774342421881e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982561344033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209668844783e0 4.039605028702e-1 1.170623842387e0 1.124387826048e0 1.855373800780e0 1.510167014131e-1 7.989751152593e-2 -6.051377857782e-2 5.265764855585e-3 1.669797630505e-2 1.298325768642e-2 9.368307029302e-3 3.830786927112e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.153612836821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.415027618903e0 2.743900849573e-1 1.515151100597e0 1.164225488196e0 1.899748683951e0 -5.478325474066e-2 4.106028451837e-2 -1.352071895142e-1 2.216609096423e-3 1.228271996436e-2 1.025362150074e-2 7.920952886959e-3 1.326116504878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967341703477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182765671328e0 4.190457057153e-1 1.680405044948e0 1.113564228062e0 1.335716686375e0 -2.218237329788e-3 8.255499146768e-2 1.063339379487e-1 4.271244366230e-3 1.158555748964e-2 1.324770786320e-2 1.521001411855e-2 4.859151125183e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.301940117290e-2" y3="-2.359813099418e-2" z3="7.923075485972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189249908455e0" y3="6.887198064291e-1" z3="6.664777664814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173673593388e0" y3="2.127558558457e0" z3="-1.816626820501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.192152497205e-2" y3="2.883951277327e0" z3="9.917298623783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521108646230e0" y3="-1.468157384736e-2" z3="1.247216520226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276322838491e0" y3="6.786200258237e-1" z3="-1.532348402934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278328028369e0" y3="2.176397743546e0" z3="-7.935373672908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511414458715e0" y3="2.860342798198e0" z3="2.406942359477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953480947931e0" y3="8.865457410995e-4" z3="1.363169417271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713352367064e0" y3="7.083008164439e-1" z3="1.395962554708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689044420446e0" y3="2.130206606739e0" z3="1.691586861407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914280847301e0" y3="2.864313387448e0" z3="-6.121358461716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379914963799e0" y3="-2.706644731341e-2" z3="4.844204738964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183698892286e0" y3="6.704751646330e-1" z3="5.459745311959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204252552625e0" y3="2.112368883843e0" z3="-1.769084559011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421969106556e0" y3="2.844156911518e0" z3="1.186499156727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879095544956e0" y3="-1.998518541699e-2" z3="1.378831333817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643314147901e0" y3="7.059540380747e-1" z3="-2.309388613373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628341020373e0" y3="2.134410784416e0" z3="1.582946504934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850891865861e0" y3="2.832082839632e0" z3="3.389048780914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229994808279e1" y3="-1.827746822440e-2" z3="2.286380548344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633631324e1" y3="6.857583754820e-1" z3="2.551640294033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106859133290e1" y3="2.127767143202e0" z3="3.139800107193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226373447483e1" y3="2.854241051400e0" z3="2.379967547017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472175709277e1" y3="9.938859976366e-3" z3="3.182012932898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351470523532e1" y3="6.835276844573e-1" z3="1.460581394505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348803855810e1" y3="2.131299115559e0" z3="-7.662552727191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476198685247e1" y3="2.887408708662e0" z3="-4.348588391847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724826728400e1" y3="-3.288653094298e-4" z3="-2.186502824415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595034102071e1" y3="7.565733645086e-1" z3="-2.148068097917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599997923381e1" y3="2.165203075412e0" z3="1.283636226697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719568968890e1" y3="2.838425329168e0" z3="2.183839112123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969069345682e1" y3="2.253198686669e-2" z3="1.168358754232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846448166266e1" y3="7.387344313248e-1" z3="7.743504401800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842189744723e1" y3="2.112961981764e0" z3="1.498807152626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964204565181e1" y3="2.856428141406e0" z3="-9.770301928928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324621464454e-2" y3="4.255026499206e0" z3="2.141218830049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234616564726e0" y3="4.967963754800e0" z3="2.124117875437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228088173695e0" y3="6.397738585843e0" z3="2.506166334678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.694660677809e-4" y3="7.097803782574e0" z3="2.530993266074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492642140529e0" y3="4.275011726065e0" z3="3.235557301495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255551548019e0" y3="4.983789682956e0" z3="2.895146400306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240482370960e0" y3="6.382653999824e0" z3="2.906055320571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476255207739e0" y3="7.105168496812e0" z3="2.830409972910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937940375968e0" y3="4.285018748840e0" z3="2.407577043738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720393528412e0" y3="4.979058914891e0" z3="3.574420297208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729034980151e0" y3="6.398283455316e0" z3="3.017105380903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930505986848e0" y3="7.070672290682e0" z3="1.192117168638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393727914230e0" y3="4.238558360667e0" z3="2.248796912223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160073312611e0" y3="4.956760658687e0" z3="2.363753323768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166768223606e0" y3="6.380853192665e0" z3="1.835610881531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388436118882e0" y3="7.058763421729e0" z3="1.049496122749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844204374882e0" y3="4.247721200563e0" z3="3.625483713827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613768202212e0" y3="4.949700743370e0" z3="3.118698646568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608107883023e0" y3="6.364317442220e0" z3="2.254905216886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843424989131e0" y3="7.053717053710e0" z3="1.558903258514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228757779030e1" y3="4.258267987294e0" z3="2.931621758908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106874266712e1" y3="4.963577761982e0" z3="3.594384896018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105160848744e1" y3="6.385569701112e0" z3="2.826816325407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229509284742e1" y3="7.112970673448e0" z3="2.843023047903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474888496741e1" y3="4.312557867249e0" z3="2.204166692218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353123016801e1" y3="4.990202874930e0" z3="2.823708089949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353084131885e1" y3="6.397700924774e0" z3="3.472647068695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476225189554e1" y3="7.106896869164e0" z3="3.332732031260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721587431138e1" y3="4.276577841553e0" z3="1.868639828049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597726702394e1" y3="4.997470385622e0" z3="2.059581185239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596627061557e1" y3="6.400087522194e0" z3="2.125074534444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716932787163e1" y3="7.143985461181e0" z3="-1.040767409217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966946203236e1" y3="4.281698100158e0" z3="1.631069847177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842980956223e1" y3="4.952199254863e0" z3="1.510794388326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846471873867e1" y3="6.384846886866e0" z3="-1.215879055428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968335527112e1" y3="7.116386283450e0" z3="1.635343868507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.007560513324e-2" y3="8.496137585513e0" z3="1.493584027818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228428427602e0" y3="9.224111103750e0" z3="1.773486774540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231917381907e0" y3="1.065715488645e1" z3="1.775994773283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.662426554044e-2" y3="1.137844578971e1" z3="8.945285931327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445969738230e0" y3="8.477463262525e0" z3="1.872933622112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217799008479e0" y3="9.185880927898e0" z3="-9.533149482424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246300310778e0" y3="1.067112290064e1" z3="-1.374324464426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494472619372e0" y3="1.137367090736e1" z3="1.905977585650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892217197292e0" y3="8.480485992477e0" z3="-2.529792324759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641200202908e0" y3="9.238717646557e0" z3="-9.686826512632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690594329591e0" y3="1.067108236055e1" z3="1.862922913389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918686821195e0" y3="1.135736340602e1" z3="2.554023840803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402373622894e0" y3="8.492625785184e0" z3="-1.663239978635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144822683559e0" y3="9.253476907934e0" z3="-2.788220312706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148403443347e0" y3="1.066689985376e1" z3="9.913390388376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363342625562e0" y3="1.133494711187e1" z3="2.151498902374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828653800044e0" y3="8.480914289598e0" z3="-1.472698120059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614248512852e0" y3="9.236564006088e0" z3="9.568449684733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611344045536e0" y3="1.061291881634e1" z3="1.721260573337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857393668738e0" y3="1.133089922276e1" z3="2.331705946172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231809746786e1" y3="8.477581267867e0" z3="9.868479463284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111067971951e1" y3="9.227708468136e0" z3="-2.089173394302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108569157240e1" y3="1.066561314262e1" z3="9.204646209508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228962590241e1" y3="1.136279391913e1" z3="1.474054647995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479490821626e1" y3="8.520666692230e0" z3="2.103971509756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356168705893e1" y3="9.168871346265e0" z3="-1.222586703324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353800275308e1" y3="1.069636375563e1" z3="-1.880525782507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478361423654e1" y3="1.139349090285e1" z3="4.704189066240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721289752878e1" y3="8.566718925286e0" z3="1.819404430420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598367546574e1" y3="9.256219953339e0" z3="1.909608182304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598990197048e1" y3="1.068053766109e1" z3="8.940758470170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722744577458e1" y3="1.135162302858e1" z3="1.080584809742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966070528704e1" y3="8.519788800330e0" z3="1.984328647897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429512459e1" y3="9.240471508284e0" z3="2.244638312445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843179074950e1" y3="1.066275381923e1" z3="2.356865022728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967013560821e1" y3="1.137274934823e1" z3="2.450434283293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.346032960737e-3" y3="1.275533368950e1" z3="9.384371073916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208073040264e0" y3="1.349438545407e1" z3="2.182397855939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223910413948e0" y3="1.489677776745e1" z3="9.443360252395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.282548448784e-3" y3="1.561386135073e1" z3="-2.931929616023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490819706491e0" y3="1.276469349122e1" z3="2.379273040330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263449163721e0" y3="1.343938617533e1" z3="-1.485136437445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285349365484e0" y3="1.490965946133e1" z3="-2.556909842411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491025006791e0" y3="1.562795520181e1" z3="1.297775364526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915295234975e0" y3="1.277088240065e1" z3="3.591003128334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691777407422e0" y3="1.347564975944e1" z3="3.263660994648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687062559956e0" y3="1.490872066305e1" z3="2.838947382144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918843065498e0" y3="1.561066001759e1" z3="2.702789351152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377717612511e0" y3="1.275746548418e1" z3="3.380056758976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152609526430e0" y3="1.347439963004e1" z3="3.625872895083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158490947836e0" y3="1.488825591121e1" z3="3.058053102476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384826075379e0" y3="1.555727558058e1" z3="1.875877557938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844949451998e0" y3="1.273748356932e1" z3="3.187683756482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603948725141e0" y3="1.345767325792e1" z3="3.222274392192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590062066289e0" y3="1.485472482040e1" z3="2.143830365085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819904523183e0" y3="1.557627171717e1" z3="-1.350618827393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229300569341e1" y3="1.275569150325e1" z3="3.113916845622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106395555583e1" y3="1.342454276660e1" z3="3.053905677615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109193548076e1" y3="1.483392500407e1" z3="-3.899163089616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233398732738e1" y3="1.557152946931e1" z3="9.541329095220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473640161653e1" y3="1.279283244296e1" z3="1.398053895428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353026649736e1" y3="1.347783256061e1" z3="2.419114680738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352569873050e1" y3="1.491169353847e1" z3="2.202489685897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477402357059e1" y3="1.564257565535e1" z3="2.744496647516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726194725722e1" y3="1.278710590340e1" z3="-1.069431266822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597672189921e1" y3="1.353373685983e1" z3="-5.011565690437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599828511969e1" y3="1.495173502953e1" z3="2.783788301782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721916824602e1" y3="1.563328173959e1" z3="3.095372368749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967488531632e1" y3="1.279025103542e1" z3="2.828021815569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847641965072e1" y3="1.351579366545e1" z3="2.232429056765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846041742351e1" y3="1.491060479814e1" z3="2.728020528543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969154287930e1" y3="1.561446513987e1" z3="2.039918423599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.418548272213e-2" y3="1.708675939172e1" z3="-2.010814331370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226492627376e0" y3="1.776622893422e1" z3="1.115705643124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215766310526e0" y3="1.916758529105e1" z3="1.644498198049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490127291228e-2" y3="1.985606938253e1" z3="1.311991927397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476947685793e0" y3="1.702890363869e1" z3="1.720593740429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271920965826e0" y3="1.776379931493e1" z3="5.490774033447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268922300561e0" y3="1.914265771176e1" z3="1.285688261102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508231043942e0" y3="1.984803506990e1" z3="1.918862631991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907288382451e0" y3="1.700194505444e1" z3="1.565011920621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708422630036e0" y3="1.772619155815e1" z3="2.264759913360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724137720032e0" y3="1.914402010531e1" z3="1.897752745857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950831569950e0" y3="1.985797804324e1" z3="1.360291418605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403956495415e0" y3="1.696802082506e1" z3="-2.003414979939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120707774083e0" y3="1.772095964985e1" z3="-1.997831658441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163682158310e0" y3="1.915972877644e1" z3="1.161708503290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383392562514e0" y3="1.983763402288e1" z3="3.222517197969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845357940051e0" y3="1.703365837424e1" z3="3.208879779751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635591310139e0" y3="1.773275525622e1" z3="-6.735851710749e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635087884433e0" y3="1.912703540712e1" z3="1.599876384941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864001787554e0" y3="1.983314589418e1" z3="9.851989417543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229075849311e1" y3="1.698108192329e1" z3="-2.359104525865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105576284733e1" y3="1.772035628700e1" z3="-1.972905177803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108510115363e1" y3="1.912207603956e1" z3="8.018386753599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231380881124e1" y3="1.984540972750e1" z3="1.114327766351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479079330829e1" y3="1.703633437678e1" z3="1.485719061183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356693212580e1" y3="1.773572191604e1" z3="-2.318528380924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354072827139e1" y3="1.917698773663e1" z3="-2.893740947514e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475195194565e1" y3="1.987191339714e1" z3="2.334632274377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722728431853e1" y3="1.704916912173e1" z3="2.853836272468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600110684194e1" y3="1.774875232673e1" z3="1.865713718986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600353199838e1" y3="1.916479218782e1" z3="3.788351485678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721526597266e1" y3="1.984114187955e1" z3="1.997783569961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969203670306e1" y3="1.704898981649e1" z3="1.876089834719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845852447526e1" y3="1.775315169250e1" z3="2.413305030353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844716550289e1" y3="1.916125240487e1" z3="1.520771236095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967751145447e1" y3="1.987807692788e1" z3="1.517693011255e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.202209020523e-2" y3="1.639066056677e1" z3="-1.505693806172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.725605053875e0" y3="1.724512253900e1" z3="-1.455165507569e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297185196288e1" y3="1.729975816676e1" z3="-1.494574930406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417764902605e0" y3="1.408220262237e1" z3="-1.448799915039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045285853484e1" y3="1.510024994906e1" z3="-1.346532312029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662731745380e1" y3="1.322894462974e1" z3="-1.340798689000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297126785534e0" y3="9.913243025080e0" z3="-1.385147904137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.862825555497e0" y3="8.890187405719e0" z3="-1.489430431563e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354855157226e1" y3="9.896883374019e0" z3="-1.386552341334e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.129253180059e0" y3="8.835280462707e0" z3="-1.433104365745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044336557762e1" y3="8.827686606411e0" z3="-1.435132420539e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780848739506e1" y3="6.769767083356e0" z3="-1.359721205445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864931533993e0" y3="2.523367930825e0" z3="-1.392687561790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505219924267e0" y3="2.531300944656e0" z3="-1.365154321069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411256697394e1" y3="2.531690414229e0" z3="-1.325478514098e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294773450691e0" y3="1.472893582803e0" z3="-1.367921227111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.703106456382e0" y3="1.133488703906e0" z3="-1.566905938791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661310124681e1" y3="4.168266066501e-1" z3="-1.464176200395e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.013,-.0236,.0792;-1.1892,.6887,.0666;-1.1737,2.1276,-.1817;.0319,2.884,.0992;2.5211,-.0147,.1247;1.2763,.6786,-.1532;1.2783,2.1764,-.0794;2.5114,2.8603,.2407;4.9535,.0009,.1363;3.7134,.7083,.1396;3.689,2.1302,.1692;4.9143,2.8643,-.0612;7.3799,-.0271,.0484;6.1837,.6705,.0546;6.2043,2.1124,-.1769;7.422,2.8442,.1186;9.8791,-.02,.1379;8.6433,.706,-.2309;8.6283,2.1344,.1583;9.8509,2.8321,.3389;12.2999,-.0183,.2286;11.0663,.6858,.2552;11.0686,2.1278,.314;12.2637,2.8542,.238;14.7218,.0099,.0318;13.5147,.6835,.1461;13.488,2.1313,-.0766;14.762,2.8874,-.0435;17.2483,-.0003,-.2187;15.9503,.7566,-.2148;16,2.1652,.1284;17.1957,2.8384,.2184;19.6907,.0225,.1168;18.4645,.7387,.0774;18.4219,2.113,.1499;19.642,2.8564,-.0977;.0132,4.255,.2141;-1.2346,4.968,.2124;-1.2281,6.3977,.2506;-.0004,7.0978,.2531;2.4926,4.275,.3236;1.2556,4.9838,.2895;1.2405,6.3827,.2906;2.4763,7.1052,.283;4.9379,4.285,.2408;3.7204,4.9791,.3574;3.729,6.3983,.3017;4.9305,7.0707,.1192;7.3937,4.2386,.2249;6.1601,4.9568,.2364;6.1668,6.3809,.1836;7.3884,7.0588,.1049;9.8442,4.2477,.3625;8.6138,4.9497,.3119;8.6081,6.3643,.2255;9.8434,7.0537,.1559;12.2876,4.2583,.2932;11.0687,4.9636,.3594;11.0516,6.3856,.2827;12.2951,7.113,.2843;14.7489,4.3126,.2204;13.5312,4.9902,.2824;13.5308,6.3977,.3473;14.7623,7.1069,.3333;17.2159,4.2766,.1869;15.9773,4.9975,.206;15.9663,6.4001,.2125;17.1693,7.144,-.1041;19.6695,4.2817,.1631;18.4298,4.9522,.1511;18.4647,6.3848,-.1216;19.6834,7.1164,.1635;-.0301,8.4961,.1494;-1.2284,9.2241,.1773;-1.2319,10.6572,.1776;-.0166,11.3784,.0895;2.446,8.4775,.1873;1.2178,9.1859,-.0953;1.2463,10.6711,-.1374;2.4945,11.3737,.1906;4.8922,8.4805,-.253;3.6412,9.2387,-.0969;3.6906,10.6711,.1863;4.9187,11.3574,.2554;7.4024,8.4926,-.1663;6.1448,9.2535,-.2788;6.1484,10.6669,.0991;7.3633,11.3349,.2151;9.8287,8.4809,-.1473;8.6142,9.2366,.0957;8.6113,10.6129,.1721;9.8574,11.3309,.2332;12.3181,8.4776,.0987;11.1107,9.2277,-.2089;11.0857,10.6656,.092;12.2896,11.3628,.1474;14.7949,8.5207,.2104;13.5617,9.1689,-.1223;13.538,10.6964,-.1881;14.7836,11.3935,.047;17.2129,8.5667,.1819;15.9837,9.2562,.191;15.9899,10.6805,.0894;17.2274,11.3516,.1081;19.6607,8.5198,.1984;18.4243,9.2405,.2245;18.4318,10.6628,.2357;19.6701,11.3727,.245;-.0063,12.7553,.0938;-1.2081,13.4944,.2182;-1.2239,14.8968,.0944;-.0083,15.6139,-.2932;2.4908,12.7647,.2379;1.2634,13.4394,-.1485;1.2853,14.9097,-.2557;2.491,15.628,.1298;4.9153,12.7709,.3591;3.6918,13.4756,.3264;3.6871,14.9087,.2839;4.9188,15.6107,.2703;7.3777,12.7575,.338;6.1526,13.4744,.3626;6.1585,14.8883,.3058;7.3848,15.5573,.1876;9.8449,12.7375,.3188;8.6039,13.4577,.3222;8.5901,14.8547,.2144;9.8199,15.5763,-.1351;12.293,12.7557,.3114;11.064,13.4245,.3054;11.0919,14.8339,-.039;12.334,15.5715,.0954;14.7364,12.7928,.1398;13.5303,13.4778,.2419;13.5257,14.9117,.2202;14.774,15.6426,.2744;17.2619,12.7871,-.1069;15.9767,13.5337,-.0501;15.9983,14.9517,.2784;17.2192,15.6333,.3095;19.6749,12.7903,.2828;18.4764,13.5158,.2232;18.4604,14.9106,.2728;19.6915,15.6145,.204;.0142,17.0868,-.2011;-1.2265,17.7662,.1116;-1.2158,19.1676,.1644;.0249,19.8561,.1312;2.4769,17.0289,.1721;1.2719,17.7638,.0549;1.2689,19.1427,.1286;2.5082,19.848,.1919;4.9073,17.0019,.1565;3.7084,17.7262,.2265;3.7241,19.144,.1898;4.9508,19.858,.136;7.404,16.968,-.2003;6.1207,17.721,-.1998;6.1637,19.1597,.0116;7.3834,19.8376,.0322;9.8454,17.0337,.0321;8.6356,17.7328,-.0067;8.6351,19.127,.016;9.864,19.8331,.0985;12.2908,16.9811,-.2359;11.0558,17.7204,-.002;11.0851,19.1221,.0802;12.3138,19.8454,.1114;14.7908,17.0363,.1486;13.5669,17.7357,-.2319;13.5407,19.177,-.0029;14.752,19.8719,.0233;17.2273,17.0492,.2854;16.0011,17.7488,.1866;16.0035,19.1648,.0379;17.2153,19.8411,.02;19.692,17.049,.1876;18.4585,17.7532,.2413;18.4472,19.1613,.1521;19.6775,19.8781,.1518;-.082,16.3907,-1.5057;6.7256,17.2451,-1.4552;12.9719,17.2998,-1.4946;1.4178,14.0822,-1.4488;10.4529,15.1002,-1.3465;16.6273,13.2289,-1.3408;1.2971,9.9132,-1.3851;6.8628,8.8902,-1.4894;13.5486,9.8969,-1.3866;4.1293,8.8353,-1.4331;10.4434,8.8277,-1.4351;17.8085,6.7698,-1.3597;-1.8649,2.5234,-1.3927;5.5052,2.5313,-1.3652;14.1126,2.5317,-1.3255;1.2948,1.4729,-1.3679;8.7031,1.1335,-1.5669;16.6131,.4168,-1.4642;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="70">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.301940117290e-2" y3="-2.359813099418e-2" z3="7.923075485972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189249908455e0" y3="6.887198064291e-1" z3="6.664777664814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173673593388e0" y3="2.127558558457e0" z3="-1.816626820501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.192152497205e-2" y3="2.883951277327e0" z3="9.917298623783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521108646230e0" y3="-1.468157384736e-2" z3="1.247216520226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276322838491e0" y3="6.786200258237e-1" z3="-1.532348402934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278328028369e0" y3="2.176397743546e0" z3="-7.935373672908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511414458715e0" y3="2.860342798198e0" z3="2.406942359477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953480947931e0" y3="8.865457410995e-4" z3="1.363169417271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713352367064e0" y3="7.083008164439e-1" z3="1.395962554708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689044420446e0" y3="2.130206606739e0" z3="1.691586861407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914280847301e0" y3="2.864313387448e0" z3="-6.121358461716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379914963799e0" y3="-2.706644731341e-2" z3="4.844204738964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183698892286e0" y3="6.704751646330e-1" z3="5.459745311959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204252552625e0" y3="2.112368883843e0" z3="-1.769084559011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421969106556e0" y3="2.844156911518e0" z3="1.186499156727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879095544956e0" y3="-1.998518541699e-2" z3="1.378831333817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643314147901e0" y3="7.059540380747e-1" z3="-2.309388613373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628341020373e0" y3="2.134410784416e0" z3="1.582946504934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850891865861e0" y3="2.832082839632e0" z3="3.389048780914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229994808279e1" y3="-1.827746822440e-2" z3="2.286380548344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633631324e1" y3="6.857583754820e-1" z3="2.551640294033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106859133290e1" y3="2.127767143202e0" z3="3.139800107193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226373447483e1" y3="2.854241051400e0" z3="2.379967547017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472175709277e1" y3="9.938859976366e-3" z3="3.182012932898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351470523532e1" y3="6.835276844573e-1" z3="1.460581394505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348803855810e1" y3="2.131299115559e0" z3="-7.662552727191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476198685247e1" y3="2.887408708662e0" z3="-4.348588391847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724826728400e1" y3="-3.288653094298e-4" z3="-2.186502824415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595034102071e1" y3="7.565733645086e-1" z3="-2.148068097917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599997923381e1" y3="2.165203075412e0" z3="1.283636226697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719568968890e1" y3="2.838425329168e0" z3="2.183839112123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969069345682e1" y3="2.253198686669e-2" z3="1.168358754232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846448166266e1" y3="7.387344313248e-1" z3="7.743504401800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842189744723e1" y3="2.112961981764e0" z3="1.498807152626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964204565181e1" y3="2.856428141406e0" z3="-9.770301928928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.324621464454e-2" y3="4.255026499206e0" z3="2.141218830049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234616564726e0" y3="4.967963754800e0" z3="2.124117875437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228088173695e0" y3="6.397738585843e0" z3="2.506166334678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.694660677809e-4" y3="7.097803782574e0" z3="2.530993266074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492642140529e0" y3="4.275011726065e0" z3="3.235557301495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255551548019e0" y3="4.983789682956e0" z3="2.895146400306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240482370960e0" y3="6.382653999824e0" z3="2.906055320571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476255207739e0" y3="7.105168496812e0" z3="2.830409972910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937940375968e0" y3="4.285018748840e0" z3="2.407577043738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720393528412e0" y3="4.979058914891e0" z3="3.574420297208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729034980151e0" y3="6.398283455316e0" z3="3.017105380903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930505986848e0" y3="7.070672290682e0" z3="1.192117168638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393727914230e0" y3="4.238558360667e0" z3="2.248796912223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160073312611e0" y3="4.956760658687e0" z3="2.363753323768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166768223606e0" y3="6.380853192665e0" z3="1.835610881531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388436118882e0" y3="7.058763421729e0" z3="1.049496122749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844204374882e0" y3="4.247721200563e0" z3="3.625483713827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613768202212e0" y3="4.949700743370e0" z3="3.118698646568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608107883023e0" y3="6.364317442220e0" z3="2.254905216886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843424989131e0" y3="7.053717053710e0" z3="1.558903258514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228757779030e1" y3="4.258267987294e0" z3="2.931621758908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106874266712e1" y3="4.963577761982e0" z3="3.594384896018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105160848744e1" y3="6.385569701112e0" z3="2.826816325407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229509284742e1" y3="7.112970673448e0" z3="2.843023047903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474888496741e1" y3="4.312557867249e0" z3="2.204166692218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353123016801e1" y3="4.990202874930e0" z3="2.823708089949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353084131885e1" y3="6.397700924774e0" z3="3.472647068695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476225189554e1" y3="7.106896869164e0" z3="3.332732031260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721587431138e1" y3="4.276577841553e0" z3="1.868639828049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597726702394e1" y3="4.997470385622e0" z3="2.059581185239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596627061557e1" y3="6.400087522194e0" z3="2.125074534444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716932787163e1" y3="7.143985461181e0" z3="-1.040767409217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966946203236e1" y3="4.281698100158e0" z3="1.631069847177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842980956223e1" y3="4.952199254863e0" z3="1.510794388326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846471873867e1" y3="6.384846886866e0" z3="-1.215879055428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968335527112e1" y3="7.116386283450e0" z3="1.635343868507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.007560513324e-2" y3="8.496137585513e0" z3="1.493584027818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228428427602e0" y3="9.224111103750e0" z3="1.773486774540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231917381907e0" y3="1.065715488645e1" z3="1.775994773283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.662426554044e-2" y3="1.137844578971e1" z3="8.945285931327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445969738230e0" y3="8.477463262525e0" z3="1.872933622112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217799008479e0" y3="9.185880927898e0" z3="-9.533149482424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246300310778e0" y3="1.067112290064e1" z3="-1.374324464426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494472619372e0" y3="1.137367090736e1" z3="1.905977585650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892217197292e0" y3="8.480485992477e0" z3="-2.529792324759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641200202908e0" y3="9.238717646557e0" z3="-9.686826512632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690594329591e0" y3="1.067108236055e1" z3="1.862922913389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918686821195e0" y3="1.135736340602e1" z3="2.554023840803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402373622894e0" y3="8.492625785184e0" z3="-1.663239978635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144822683559e0" y3="9.253476907934e0" z3="-2.788220312706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148403443347e0" y3="1.066689985376e1" z3="9.913390388376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363342625562e0" y3="1.133494711187e1" z3="2.151498902374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828653800044e0" y3="8.480914289598e0" z3="-1.472698120059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614248512852e0" y3="9.236564006088e0" z3="9.568449684733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611344045536e0" y3="1.061291881634e1" z3="1.721260573337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857393668738e0" y3="1.133089922276e1" z3="2.331705946172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231809746786e1" y3="8.477581267867e0" z3="9.868479463284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111067971951e1" y3="9.227708468136e0" z3="-2.089173394302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108569157240e1" y3="1.066561314262e1" z3="9.204646209508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228962590241e1" y3="1.136279391913e1" z3="1.474054647995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479490821626e1" y3="8.520666692230e0" z3="2.103971509756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356168705893e1" y3="9.168871346265e0" z3="-1.222586703324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353800275308e1" y3="1.069636375563e1" z3="-1.880525782507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478361423654e1" y3="1.139349090285e1" z3="4.704189066240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721289752878e1" y3="8.566718925286e0" z3="1.819404430420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598367546574e1" y3="9.256219953339e0" z3="1.909608182304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598990197048e1" y3="1.068053766109e1" z3="8.940758470170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722744577458e1" y3="1.135162302858e1" z3="1.080584809742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966070528704e1" y3="8.519788800330e0" z3="1.984328647897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429512459e1" y3="9.240471508284e0" z3="2.244638312445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843179074950e1" y3="1.066275381923e1" z3="2.356865022728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967013560821e1" y3="1.137274934823e1" z3="2.450434283293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.346032960737e-3" y3="1.275533368950e1" z3="9.384371073916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208073040264e0" y3="1.349438545407e1" z3="2.182397855939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223910413948e0" y3="1.489677776745e1" z3="9.443360252395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.282548448784e-3" y3="1.561386135073e1" z3="-2.931929616023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490819706491e0" y3="1.276469349122e1" z3="2.379273040330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263449163721e0" y3="1.343938617533e1" z3="-1.485136437445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285349365484e0" y3="1.490965946133e1" z3="-2.556909842411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491025006791e0" y3="1.562795520181e1" z3="1.297775364526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915295234975e0" y3="1.277088240065e1" z3="3.591003128334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691777407422e0" y3="1.347564975944e1" z3="3.263660994648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687062559956e0" y3="1.490872066305e1" z3="2.838947382144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918843065498e0" y3="1.561066001759e1" z3="2.702789351152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377717612511e0" y3="1.275746548418e1" z3="3.380056758976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152609526430e0" y3="1.347439963004e1" z3="3.625872895083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158490947836e0" y3="1.488825591121e1" z3="3.058053102476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384826075379e0" y3="1.555727558058e1" z3="1.875877557938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844949451998e0" y3="1.273748356932e1" z3="3.187683756482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603948725141e0" y3="1.345767325792e1" z3="3.222274392192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590062066289e0" y3="1.485472482040e1" z3="2.143830365085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819904523183e0" y3="1.557627171717e1" z3="-1.350618827393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229300569341e1" y3="1.275569150325e1" z3="3.113916845622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106395555583e1" y3="1.342454276660e1" z3="3.053905677615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109193548076e1" y3="1.483392500407e1" z3="-3.899163089616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233398732738e1" y3="1.557152946931e1" z3="9.541329095220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473640161653e1" y3="1.279283244296e1" z3="1.398053895428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353026649736e1" y3="1.347783256061e1" z3="2.419114680738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352569873050e1" y3="1.491169353847e1" z3="2.202489685897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477402357059e1" y3="1.564257565535e1" z3="2.744496647516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726194725722e1" y3="1.278710590340e1" z3="-1.069431266822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597672189921e1" y3="1.353373685983e1" z3="-5.011565690437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599828511969e1" y3="1.495173502953e1" z3="2.783788301782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721916824602e1" y3="1.563328173959e1" z3="3.095372368749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967488531632e1" y3="1.279025103542e1" z3="2.828021815569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847641965072e1" y3="1.351579366545e1" z3="2.232429056765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846041742351e1" y3="1.491060479814e1" z3="2.728020528543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969154287930e1" y3="1.561446513987e1" z3="2.039918423599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.418548272213e-2" y3="1.708675939172e1" z3="-2.010814331370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226492627376e0" y3="1.776622893422e1" z3="1.115705643124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215766310526e0" y3="1.916758529105e1" z3="1.644498198049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490127291228e-2" y3="1.985606938253e1" z3="1.311991927397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476947685793e0" y3="1.702890363869e1" z3="1.720593740429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271920965826e0" y3="1.776379931493e1" z3="5.490774033447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268922300561e0" y3="1.914265771176e1" z3="1.285688261102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508231043942e0" y3="1.984803506990e1" z3="1.918862631991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907288382451e0" y3="1.700194505444e1" z3="1.565011920621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708422630036e0" y3="1.772619155815e1" z3="2.264759913360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724137720032e0" y3="1.914402010531e1" z3="1.897752745857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950831569950e0" y3="1.985797804324e1" z3="1.360291418605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403956495415e0" y3="1.696802082506e1" z3="-2.003414979939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120707774083e0" y3="1.772095964985e1" z3="-1.997831658441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163682158310e0" y3="1.915972877644e1" z3="1.161708503290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383392562514e0" y3="1.983763402288e1" z3="3.222517197969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845357940051e0" y3="1.703365837424e1" z3="3.208879779751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635591310139e0" y3="1.773275525622e1" z3="-6.735851710749e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635087884433e0" y3="1.912703540712e1" z3="1.599876384941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864001787554e0" y3="1.983314589418e1" z3="9.851989417543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229075849311e1" y3="1.698108192329e1" z3="-2.359104525865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105576284733e1" y3="1.772035628700e1" z3="-1.972905177803e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108510115363e1" y3="1.912207603956e1" z3="8.018386753599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231380881124e1" y3="1.984540972750e1" z3="1.114327766351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479079330829e1" y3="1.703633437678e1" z3="1.485719061183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356693212580e1" y3="1.773572191604e1" z3="-2.318528380924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354072827139e1" y3="1.917698773663e1" z3="-2.893740947514e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475195194565e1" y3="1.987191339714e1" z3="2.334632274377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722728431853e1" y3="1.704916912173e1" z3="2.853836272468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600110684194e1" y3="1.774875232673e1" z3="1.865713718986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600353199838e1" y3="1.916479218782e1" z3="3.788351485678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721526597266e1" y3="1.984114187955e1" z3="1.997783569961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969203670306e1" y3="1.704898981649e1" z3="1.876089834719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845852447526e1" y3="1.775315169250e1" z3="2.413305030353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844716550289e1" y3="1.916125240487e1" z3="1.520771236095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967751145447e1" y3="1.987807692788e1" z3="1.517693011255e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.202209020523e-2" y3="1.639066056677e1" z3="-1.505693806172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.725605053875e0" y3="1.724512253900e1" z3="-1.455165507569e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297185196288e1" y3="1.729975816676e1" z3="-1.494574930406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417764902605e0" y3="1.408220262237e1" z3="-1.448799915039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045285853484e1" y3="1.510024994906e1" z3="-1.346532312029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662731745380e1" y3="1.322894462974e1" z3="-1.340798689000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297126785534e0" y3="9.913243025080e0" z3="-1.385147904137e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.862825555497e0" y3="8.890187405719e0" z3="-1.489430431563e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354855157226e1" y3="9.896883374019e0" z3="-1.386552341334e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.129253180059e0" y3="8.835280462707e0" z3="-1.433104365745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044336557762e1" y3="8.827686606411e0" z3="-1.435132420539e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780848739506e1" y3="6.769767083356e0" z3="-1.359721205445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864931533993e0" y3="2.523367930825e0" z3="-1.392687561790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505219924267e0" y3="2.531300944656e0" z3="-1.365154321069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411256697394e1" y3="2.531690414229e0" z3="-1.325478514098e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294773450691e0" y3="1.472893582803e0" z3="-1.367921227111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.703106456382e0" y3="1.133488703906e0" z3="-1.566905938791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661310124681e1" y3="4.168266066501e-1" z3="-1.464176200395e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.013,-.0236,.0792;-1.1892,.6887,.0666;-1.1737,2.1276,-.1817;.0319,2.884,.0992;2.5211,-.0147,.1247;1.2763,.6786,-.1532;1.2783,2.1764,-.0794;2.5114,2.8603,.2407;4.9535,.0009,.1363;3.7134,.7083,.1396;3.689,2.1302,.1692;4.9143,2.8643,-.0612;7.3799,-.0271,.0484;6.1837,.6705,.0546;6.2043,2.1124,-.1769;7.422,2.8442,.1186;9.8791,-.02,.1379;8.6433,.706,-.2309;8.6283,2.1344,.1583;9.8509,2.8321,.3389;12.2999,-.0183,.2286;11.0663,.6858,.2552;11.0686,2.1278,.314;12.2637,2.8542,.238;14.7218,.0099,.0318;13.5147,.6835,.1461;13.488,2.1313,-.0766;14.762,2.8874,-.0435;17.2483,-.0003,-.2187;15.9503,.7566,-.2148;16,2.1652,.1284;17.1957,2.8384,.2184;19.6907,.0225,.1168;18.4645,.7387,.0774;18.4219,2.113,.1499;19.642,2.8564,-.0977;.0132,4.255,.2141;-1.2346,4.968,.2124;-1.2281,6.3977,.2506;-.0004,7.0978,.2531;2.4926,4.275,.3236;1.2556,4.9838,.2895;1.2405,6.3827,.2906;2.4763,7.1052,.283;4.9379,4.285,.2408;3.7204,4.9791,.3574;3.729,6.3983,.3017;4.9305,7.0707,.1192;7.3937,4.2386,.2249;6.1601,4.9568,.2364;6.1668,6.3809,.1836;7.3884,7.0588,.1049;9.8442,4.2477,.3625;8.6138,4.9497,.3119;8.6081,6.3643,.2255;9.8434,7.0537,.1559;12.2876,4.2583,.2932;11.0687,4.9636,.3594;11.0516,6.3856,.2827;12.2951,7.113,.2843;14.7489,4.3126,.2204;13.5312,4.9902,.2824;13.5308,6.3977,.3473;14.7623,7.1069,.3333;17.2159,4.2766,.1869;15.9773,4.9975,.206;15.9663,6.4001,.2125;17.1693,7.144,-.1041;19.6695,4.2817,.1631;18.4298,4.9522,.1511;18.4647,6.3848,-.1216;19.6834,7.1164,.1635;-.0301,8.4961,.1494;-1.2284,9.2241,.1773;-1.2319,10.6572,.1776;-.0166,11.3784,.0895;2.446,8.4775,.1873;1.2178,9.1859,-.0953;1.2463,10.6711,-.1374;2.4945,11.3737,.1906;4.8922,8.4805,-.253;3.6412,9.2387,-.0969;3.6906,10.6711,.1863;4.9187,11.3574,.2554;7.4024,8.4926,-.1663;6.1448,9.2535,-.2788;6.1484,10.6669,.0991;7.3633,11.3349,.2151;9.8287,8.4809,-.1473;8.6142,9.2366,.0957;8.6113,10.6129,.1721;9.8574,11.3309,.2332;12.3181,8.4776,.0987;11.1107,9.2277,-.2089;11.0857,10.6656,.092;12.2896,11.3628,.1474;14.7949,8.5207,.2104;13.5617,9.1689,-.1223;13.538,10.6964,-.1881;14.7836,11.3935,.047;17.2129,8.5667,.1819;15.9837,9.2562,.191;15.9899,10.6805,.0894;17.2274,11.3516,.1081;19.6607,8.5198,.1984;18.4243,9.2405,.2245;18.4318,10.6628,.2357;19.6701,11.3727,.245;-.0063,12.7553,.0938;-1.2081,13.4944,.2182;-1.2239,14.8968,.0944;-.0083,15.6139,-.2932;2.4908,12.7647,.2379;1.2634,13.4394,-.1485;1.2853,14.9097,-.2557;2.491,15.628,.1298;4.9153,12.7709,.3591;3.6918,13.4756,.3264;3.6871,14.9087,.2839;4.9188,15.6107,.2703;7.3777,12.7575,.338;6.1526,13.4744,.3626;6.1585,14.8883,.3058;7.3848,15.5573,.1876;9.8449,12.7375,.3188;8.6039,13.4577,.3222;8.5901,14.8547,.2144;9.8199,15.5763,-.1351;12.293,12.7557,.3114;11.064,13.4245,.3054;11.0919,14.8339,-.039;12.334,15.5715,.0954;14.7364,12.7928,.1398;13.5303,13.4778,.2419;13.5257,14.9117,.2202;14.774,15.6426,.2744;17.2619,12.7871,-.1069;15.9767,13.5337,-.0501;15.9983,14.9517,.2784;17.2192,15.6333,.3095;19.6749,12.7903,.2828;18.4764,13.5158,.2232;18.4604,14.9106,.2728;19.6915,15.6145,.204;.0142,17.0868,-.2011;-1.2265,17.7662,.1116;-1.2158,19.1676,.1644;.0249,19.8561,.1312;2.4769,17.0289,.1721;1.2719,17.7638,.0549;1.2689,19.1427,.1286;2.5082,19.848,.1919;4.9073,17.0019,.1565;3.7084,17.7262,.2265;3.7241,19.144,.1898;4.9508,19.858,.136;7.404,16.968,-.2003;6.1207,17.721,-.1998;6.1637,19.1597,.0116;7.3834,19.8376,.0322;9.8454,17.0337,.0321;8.6356,17.7328,-.0067;8.6351,19.127,.016;9.864,19.8331,.0985;12.2908,16.9811,-.2359;11.0558,17.7204,-.002;11.0851,19.1221,.0802;12.3138,19.8454,.1114;14.7908,17.0363,.1486;13.5669,17.7357,-.2319;13.5407,19.177,-.0029;14.752,19.8719,.0233;17.2273,17.0492,.2854;16.0011,17.7488,.1866;16.0035,19.1648,.0379;17.2153,19.8411,.02;19.692,17.049,.1876;18.4585,17.7532,.2413;18.4472,19.1613,.1521;19.6775,19.8781,.1518;-.082,16.3907,-1.5057;6.7256,17.2451,-1.4552;12.9719,17.2998,-1.4946;1.4178,14.0822,-1.4488;10.4529,15.1002,-1.3465;16.6273,13.2289,-1.3408;1.2971,9.9132,-1.3851;6.8628,8.8902,-1.4894;13.5486,9.8969,-1.3866;4.1293,8.8353,-1.4331;10.4434,8.8277,-1.4351;17.8085,6.7698,-1.3597;-1.8649,2.5234,-1.3927;5.5052,2.5313,-1.3652;14.1126,2.5317,-1.3255;1.2948,1.4729,-1.3679;8.7031,1.1335,-1.5669;16.6131,.4168,-1.4642;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6615732</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7267905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1276960</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.8988782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0976250</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2332693</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6201240</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8900639</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1912647</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5913490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8984246</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1647918</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5810665</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0685805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1518447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5822097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3797182</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1518808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5801107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5290173</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1598863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5786495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5500942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1557301</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5784727</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5576259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1553465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5783322</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5662778</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1539114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5781971</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5724279</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1538635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5781608</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5745797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1537373</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5782095</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5761418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1536557</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5781615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5772191</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1536468</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5782049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5787834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1537034</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.577484</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.396013735772e-1 -4.844357408079e-3 -2.881362113345e-2 -2.686615844475e-2 -8.728885066441e-4 -7.718280495373e-2 1.650815424198e-1 -1.506323698084e-1 -1.097307824668e-1 -1.334346378500e-2 4.624832364075e-2 -1.354715380391e-2 -3.928745227976e-2 -8.508745015402e-2 1.082275381353e-2 -2.614073909793e-1 1.356931417655e-1 1.344796406519e-2 -1.199744865727e-1 4.233205404042e-2 3.908917819338e-2 1.091523661010e-1 -2.744180637701e-2 -5.805201156401e-2 -1.027862814234e-1 -8.634475069910e-3 5.029080964675e-2 8.427105356341e-2 6.544553997378e-3 -8.468997908105e-2 -4.125214303150e-2 4.839972498085e-2 -7.605491641175e-2 -8.561171321841e-2 5.108755840379e-2 -4.519205798392e-2 2.133668200441e-2 3.500436327387e-2 -4.860920690066e-2 9.193181908630e-2 -3.446334774252e-2 -1.004375119047e-2 7.147268754948e-2 4.194400409328e-2 -1.054182778375e-1 1.193512217569e-2 1.383353174052e-3 1.820927036919e-2 5.753927679321e-2 -3.882802307921e-2 
-1.758718637702e-2 -2.031263026866e-1 -8.235149188763e-2 -1.065400596200e-1 -2.270161077868e-2 7.326380462374e-2 -1.885704502939e-1 5.650702951099e-2 1.657978269451e-1 -2.928527238196e-2 4.978331546209e-2 6.835480176777e-2 7.993960073585e-2 -7.974627016500e-2 -4.220225612202e-4 -5.265547254223e-2 -1.178455578259e-2 9.371109465612e-2 -3.357134055515e-2 -3.581483727776e-2 -2.237418716491e-2 3.753792597906e-2 -1.275990770996e-1 3.871730000093e-2 6.320456749715e-3 1.320807337908e-1 1.790079071844e-2 1.687785253020e-3 -4.543403142977e-2 -1.063915971003e-1 1.198910933816e-1 5.389732213910e-2 7.171147835861e-2 -4.800654924711e-2 -1.924635150233e-1 1.930553350606e-1 -1.218862054434e-1 1.394135976130e-1 -1.304846413529e-1 -1.322802879112e-1 -6.989248822548e-3 1.157856453302e-2 -1.024838763526e-1 -1.095535174788e-1 7.834087059896e-3 -1.379543234277e-1 2.413100409956e-1 -7.252199339149e-2 -3.967311059671e-2 -3.987180014541e-2 1.567413050329e-1 -4.203525880699e-2 4.016973238928e-2 -7.431593500002e-2 -9.628884785071e-2 
-9.486965488484e-2 6.523169614584e-2 -5.899278101052e-2 4.401589885088e-2 -2.680592431414e-2 5.312751162909e-2 1.052386296229e-1 1.135532437653e-1 1.558884335636e-3 3.758449774315e-2 -1.409294647417e-1 1.521010819624e-1 -2.309851005110e-2 6.872774390023e-2 1.369865045340e-1 -1.108753139569e-3 3.974891161315e-2 9.131649283705e-2 -2.254088623941e-2 4.727120973445e-3 9.474025672732e-2 6.506847250546e-3 -1.688376283223e-1 3.747597409484e-2 -1.206019368365e-1 1.063496365537e-1 1.470060389012e-1 -3.952812426351e-3 -9.656238315889e-2 9.193254323583e-3 2.792346359349e-2 5.560780491068e-3 3.270481363886e-2 -1.144781197328e-2 -6.108988538911e-2 -5.589078097688e-2 -4.100852956976e-2 1.011368809143e-2 -3.301789149261e-2 5.130091088206e-2 -7.961890234195e-2 3.438567463323e-2 -2.139296142474e-2 1.344294627558e-1 2.048889516142e-2 2.010418987703e-2 -6.232274280262e-2 4.780044505585e-2 -3.463306866229e-2 3.800340042150e-2 -6.232400961255e-2 -3.875503628151e-2 2.075746596540e-3 5.715609036279e-2 1.551769186509e-1 
1.129428118328e-1 7.810651982852e-2 -2.396637641721e-2 -1.403309050006e-1 -1.834598777857e-2 -2.078245361846e-2 1.391539414600e-1 7.649948181085e-2 -4.910518984754e-2 7.675273106075e-2 8.183782347179e-2 -9.437513217497e-2 -1.837978081327e-3 6.932418736516e-2 8.189038450357e-2 -8.502350164819e-2 8.502111885971e-2 -5.945445620924e-3 -6.151901862671e-3 5.803666840284e-3 1.836038305137e-1 -4.172171844662e-2 3.782605730139e-2 -1.720540608159e-1 1.872946942435e-2 9.966383157734e-2 1.789753145232e-2 7.463366839683e-2 8.710182369389e-2 -2.505540716825e-2 -7.034946249033e-2 6.204207262144e-2 4.134614962848e-2 -1.928707517232e-2 3.712579641133e-2 5.172193921701e-2 2.815797917700e-2 6.676602695908e-2 -6.910516365590e-2 -7.329439680974e-2 7.713915734611e-2 1.061774549201e-1 -1.534204802528e-1 6.988368851593e-2 -1.102333560784e-1 7.459731061582e-2 8.944585526324e-2 -5.550974923276e-2 1.248147867340e-1 -4.475153574827e-2 -1.020304652916e-1 -7.109593665652e-2 3.986781678186e-2 8.259839294504e-2 4.803135716372e-2 
-7.048729108419e-2 -8.142757226690e-2 -1.018861818401e-2 -7.467681576115e-3 3.168166253151e-2 -1.003244104418e-2 3.954907892910e-2 -5.326299609790e-2 1.459402679912e-1 4.115979000456e-2 1.782645724881e-2 -1.324781472473e-1 8.822007158720e-3 -9.953504661754e-2 9.459450879359e-2 1.611020433231e-3 5.391857567710e-2 8.122443966383e-2 9.011124676690e-2 -9.607314173060e-2 -6.972210773372e-2 -1.544087056939e-1 -4.067036887160e-2 -1.717055889387e-1 5.775138295737e-3 1.030898062010e-1 1.603683755629e-1 -3.697438825794e-2 2.450008486069e-1 -4.832686451382e-2 -2.201308308613e-1 5.554609978245e-3 -5.278146276698e-2 -1.360579474190e-1 -1.777145109601e-2 -6.392941769575e-2 4.300997301371e-2 1.336156953289e-1 -3.966181100010e-2 -6.290263997517e-2 1.748988771407e-1 -3.081662619019e-2 -1.021986898294e-1 5.452769195693e-2 -5.840392182389e-2 5.402481507706e-3 2.287764417937e-2 9.566309484965e-2 8.590227174683e-2 -5.582088911654e-2 6.253367750062e-3 -4.895391325243e-4 7.363049221681e-2 2.025403335526e-1 -6.624101095647e-2 
7.369163400891e-2 -2.143979182140e-1 7.221009585154e-2 -2.312061385311e-1 -8.953861683922e-2 3.482675026157e-2 -8.152993892633e-2 4.841716784148e-3 -8.718685900865e-2 7.985774063936e-2 1.352650663404e-1 -8.663044538426e-2 2.083461489340e-2 -2.229882248144e-1 -9.188387000192e-2 -1.290993636607e-1 -1.123035037410e-1 -4.359771535268e-2 -1.099183832901e-1 -1.007604994397e-1 -1.136554281255e-1 -8.178998334974e-2 -4.815949503930e-2 -8.335301213838e-2 7.268656578408e-2 -2.080180480144e-2 4.153678394989e-2 -1.606774560588e-1 9.062359436347e-2 5.758520891462e-2 -1.491879431612e-1 -2.845738631621e-2 -3.146154735101e-2 8.651265450407e-2 -2.028911986930e-1 -1.177638863489e-1 3.453119043761e-2 -3.973309489485e-2 -2.850245828318e-2 1.732365495487e-1 -8.841866570098e-2 1.347841901043e-1 -8.429110532052e-2 -7.189815584748e-2 -2.316648972822e-2 2.010563548382e-1 -1.083051489710e-1 -6.816550532709e-2 -1.238870006528e-1 8.133785767728e-2 5.388031511264e-2 1.512730343466e-1 -3.704030119804e-1 1.073146044328e-2 6.988212391235e-3 
1.431195898661e-1 -2.358302907466e-2 1.412778941887e-1 6.798647302231e-2 -9.260432566236e-2 1.548982019455e-1 7.016524763441e-2 -2.169217880976e-2 -7.160346409106e-2 -2.291541406255e-1 -5.698175943698e-2 1.267578889421e-1 -1.158645629335e-1 7.534786956591e-2 -3.685153434547e-2 1.875281378665e-1 1.531220250199e-1 -1.443786415943e-2 -2.939265289847e-1 -8.810761707150e-2 1.057234146462e-1 -2.136434002115e-1 -4.368042366641e-2 2.060521898543e-1 -1.245811720255e-2 1.314327851713e-1 -1.254418456096e-2 1.681338260511e-1 2.683960621613e-2 -2.144153473085e-2 1.383318408272e-1 -6.438322052623e-2 1.032221993166e-1 -2.077873631777e-1 2.701580854132e-2 -1.703604958967e-1 -1.889245664858e-2 1.177029620968e-1 5.411613922230e-2 -7.292575219181e-2 8.051308444192e-2 -1.261632252239e-1 -5.004695139774e-2 -2.682213206318e-2 7.180526538811e-2 2.181217826907e-2 -5.114279344314e-2 1.855888962499e-1 2.952487777984e-2 -1.036527754324e-1 -1.048582374956e-1 -2.552520701767e-2 2.739291912952e-2 -1.052370935303e-1 1.883951486042e-1 
-5.051023911257e-2 -2.337677568906e-1 7.238366408364e-2 1.191245150177e-1 2.536794898173e-1 3.316624870259e-2 -1.913734753837e-2 8.739687701780e-3 1.070473221334e-1 2.868905749788e-2 2.411344804275e-1 3.703558645717e-2 2.798901591220e-2 -2.056096295631e-1 -5.748197970183e-2 1.020009372352e-2 3.011405113362e-2 -9.534811089847e-3 1.485844798955e-1 2.556133463826e-2 1.105713740380e-1 2.079418958215e-1 2.239186363282e-1 -1.342011372628e-1 1.170848943322e-1 4.673337294724e-3 -9.983331586113e-4 -2.460514515641e-1 -9.858179122339e-2 9.234765632600e-2 4.810502410818e-2 -1.962780213345e-1 1.265262314234e-1 -2.298861005601e-1 7.911957830788e-3 -6.397979122427e-3 -3.179285950946e-2 5.017546587918e-2 5.329831672941e-3 -1.624631822474e-1 1.307279181875e-1 1.340406902042e-1 -5.987720442902e-3 -1.156634668781e-2 -1.591170331986e-1 1.355716649516e-4 3.243085691072e-2 1.009347003424e-1 -1.289681825982e-2 -5.528998603452e-2 -6.739456077089e-2 7.629844123596e-3 -1.154247030408e-1 -1.856403203994e-1 -1.576344182216e-1 
-1.706254066560e-1 -1.163883189141e-1 1.309010801795e-1 1.228209806924e-1 8.391952997343e-2 6.516847242450e-2 -5.058205511150e-2 1.382538981230e-1 8.033382258544e-2 -1.397334116210e-2 -2.423644842583e-3 -5.866511122867e-3 7.502604262118e-2 -3.473699422795e-2 1.208638805552e-2 -3.749311843142e-2 4.804294660833e-2 9.907995263073e-2 3.041910792757e-2 1.189182070664e-1 4.596566092543e-2 -5.851756571754e-2 1.894300927479e-1 3.382606020173e-2 1.700532539533e-1 -8.437825419206e-2 -4.690680948707e-2 -1.702209158320e-1 6.629258286047e-2 8.975791242869e-2 4.268396033085e-2 -4.933500718066e-2 1.838395758171e-2 1.250728352962e-1 9.441813199790e-2 -3.437889601276e-2 6.775292109019e-2 -1.182440530045e-1 -2.365504678409e-2 -3.897078599295e-2 -4.845695033372e-2 9.290591744077e-2 3.521200559659e-2 4.436606372425e-2 -1.809916507065e-2 5.938922270323e-2 3.499887347709e-2 -1.785976872643e-1 1.514151228995e-1 -8.534655932855e-2 1.071518790424e-1 -1.180659559575e-1 8.912021491571e-2 3.303304472804e-2 -7.640698893936e-2 
2.904542863699e-2 7.856418423202e-2 -7.347363395075e-2 6.755188211315e-2 -1.497978523886e-1 -3.361277384654e-2 -9.164246177110e-2 9.267101092403e-3 -1.539186026046e-1 2.295380931037e-2 2.624608930294e-2 5.124460178866e-2 -1.445529301888e-1 -3.620446433185e-2 -3.014769453031e-2 -1.376741690865e-1 -1.281707260454e-2 3.512467911096e-1 1.695388176385e-1 3.517512613547e-2 -9.543128445968e-3 -1.078882183768e-1 4.806998478671e-2 3.228365692862e-2 2.412986170723e-2 -3.799960063708e-2 6.184259686080e-2 -1.370427312583e-1 8.362730578672e-2 1.995325303287e-2 -2.075322802927e-2 7.106193313568e-2 2.278987343526e-2 -6.964629365068e-2 6.774947653525e-2 1.037905359247e-2 -1.805124399575e-1 8.374954494238e-2 -1.431382427492e-1 1.474292425865e-2 7.224345482733e-2 -1.331675996080e-2 4.762881053290e-3 4.134483402506e-2 1.396784804982e-1 -9.354667228566e-2 1.048283218998e-1 -2.385034838765e-1 -4.983002497480e-2 7.645783985333e-2 -4.906304953349e-2 2.011003705592e-1 -7.118280754635e-2 -1.089456986802e-1 1.487670347216e-1 
9.130667322987e-2 -9.902799700407e-3 1.118558585788e-1 1.121926402330e-1 -1.047357774378e-1 5.603003697125e-2 -1.390575149750e-1 -1.810001769378e-2 -2.389939856623e-2 -2.262497637226e-1 -9.259658520158e-2 8.128808391494e-2 1.900078737864e-1 -9.798815703680e-2 2.439236680594e-2 1.132702835952e-1 -2.858873796657e-2 8.821344642676e-2 1.804196046332e-2 -1.342068075747e-1 5.220706503135e-2 -1.312301253802e-1 -4.008173851812e-2 -2.024617566484e-3 -1.138057069596e-1 8.198476364628e-2 -8.333506399115e-3 -6.617110772443e-2 -3.316520027503e-2 -3.412377802867e-2 1.217332801577e-2 -3.815716510628e-3 7.169293996393e-2 -6.063131554441e-2 -1.097795943989e-2 9.159709289980e-2 -4.734213674186e-2 -2.448709112461e-2 3.053331673975e-2 -2.041059023727e-1 6.426849781328e-2 -4.760708101946e-2 -1.535388632891e-1 -6.635093169964e-2 3.905292755976e-1 3.405319695304e-1 1.700424466952e-2 -8.686403827211e-3 3.028898192713e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">5.002423211904e-2 1.185025772340e-2 -5.574474425209e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.905292755976e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.000777266352e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.905292755976e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018398476092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922159038853e-1 5.103277824248e-1 4.614599694953e-1 7.620726809883e-1 4.538891669692e-1 5.076817684261e-1 1.780677566635e-1 4.888341418323e-1 4.958961368486e-2 3.414637021319e-2 4.147292601551e-3 3.016421538070e-2 4.580181352715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017944037904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948673006163e-1 5.087320382849e-1 4.646964420350e-1 7.613826048316e-1 4.542494137068e-1 4.787329574199e-1 1.815121221524e-1 5.118828791043e-1 4.586823365717e-2 2.661779647481e-2 4.797434102930e-3 3.543433872863e-2 4.917047678873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986141050420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.841300691286e-1 5.898600289701e-1 3.852723446615e-1 5.858159829652e-1 3.828241727061e-1 5.490345995341e-1 2.985155454325e-1 5.213005112074e-1 5.110988585178e-2 6.244783156518e-2 6.005035548322e-2 6.003861160189e-2 5.574111131283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035464435937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093945867764e-1 5.021919047249e-1 4.610397154609e-1 7.732924404831e-1 4.836569523361e-1 5.062673070009e-1 1.775911248602e-1 4.625677590418e-1 4.951663555702e-2 3.119794916832e-2 8.127878145030e-3 2.524782731464e-2 4.537235506776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010323478633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912350967591e-1 5.119706503993e-1 4.511517401720e-1 7.556063452162e-1 4.558993057462e-1 5.104881396099e-1 1.818876590290e-1 4.902144364875e-1 4.822588826527e-2 3.313679644986e-2 4.793748070443e-3 2.871174333407e-2 4.700192909436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990017410656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951625461436e-1 5.844829577866e-1 3.906624570112e-1 5.942166447114e-1 3.930659805270e-1 5.013369618985e-1 2.893722425399e-1 5.579568528224e-1 5.665017465035e-2 5.743053684774e-2 5.860424463658e-2 6.145476279537e-2 4.962104828543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980395184072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917947582920e-1 5.871427693396e-1 3.935377411886e-1 5.792038087483e-1 3.839357194237e-1 5.104326048155e-1 2.874640339457e-1 5.643838184618e-1 5.324125058371e-2 5.068811200758e-2 6.533148673046e-2 6.416180102107e-2 4.907727951410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020461716872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868815310685e-1 5.123132582378e-1 4.567621833898e-1 7.703683734825e-1 4.623285251983e-1 5.002365704226e-1 1.837570408259e-1 4.851714031814e-1 4.780705323414e-2 3.219183080998e-2 5.464606071490e-3 2.957245506040e-2 4.760688588954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990377312893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750210901415e-1 5.199996732242e-1 4.509658967377e-1 7.551668260727e-1 4.293186868150e-1 5.033546528627e-1 1.778653696774e-1 5.144053310664e-1 4.794501386095e-2 3.251913911602e-2 2.402213479317e-3 3.452913405082e-2 4.688428578835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996672890047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734742151403e-1 5.216342953493e-1 4.396944410768e-1 7.481665453458e-1 4.504321121638e-1 5.066976469917e-1 1.826678272540e-1 5.062756173105e-1 4.667952929212e-2 3.405644090912e-2 3.052399615538e-3 3.509706574311e-2 4.874475385509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001763910364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903423698160e-1 5.153085567609e-1 4.347130848246e-1 7.358870383656e-1 4.728751825566e-1 5.152054506870e-1 1.839005939107e-1 4.872111650079e-1 4.658126090735e-2 3.518959356508e-2 6.141155978678e-3 2.909740452109e-2 4.931105346218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977142493501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932572916931e-1 5.857318050857e-1 3.907219063687e-1 5.784302269225e-1 3.895519258649e-1 5.495776661305e-1 2.879795882015e-1 5.259135790902e-1 4.929718459585e-2 5.870013586220e-2 6.455866357702e-2 5.130361305676e-2 5.211890705251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013951462382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061773197601e-1 5.138214231647e-1 4.570128778153e-1 7.452050780254e-1 4.732816978853e-1 5.043750785393e-1 1.659765310643e-1 4.879605045295e-1 4.683217150407e-2 3.270780718099e-2 5.433537797095e-3 2.757130997129e-2 4.759612514433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018607606543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925541170952e-1 5.097187536687e-1 4.583787275833e-1 7.528310052758e-1 4.527833180326e-1 4.834117164991e-1 1.886459605237e-1 5.173508135827e-1 4.520684258280e-2 2.595152992285e-2 4.728155502901e-3 3.605493606150e-2 5.099173021136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983260970192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851679132101e-1 5.908215970303e-1 3.807145738809e-1 5.863017458037e-1 3.801509918784e-1 5.524760948087e-1 2.992943759021e-1 5.190903031087e-1 5.184826265254e-2 6.268516334946e-2 5.820155706135e-2 6.043036307415e-2 5.607802843145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028447783873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045843103181e-1 5.013254375796e-1 4.390740040968e-1 7.559063564855e-1 4.704164785322e-1 5.120970311148e-1 1.962001866992e-1 4.831845564185e-1 4.848858295794e-2 3.464766870939e-2 7.161314003548e-3 2.686369973974e-2 4.849815721731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006429816906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022948743511e-1 5.156936863710e-1 4.529798908356e-1 7.359081001092e-1 4.799846347367e-1 5.045205561688e-1 1.714855168415e-1 4.836033033175e-1 4.540623457571e-2 3.281624534030e-2 7.541761943986e-3 2.649780224979e-2 4.769721006464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996376476176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.426124401054e-1 6.149002713065e-1 3.849023041499e-1 5.588001285228e-1 3.680403436583e-1 5.135403957237e-1 3.356134979254e-1 5.421351644882e-1 5.307088375115e-2 7.599142957527e-2 8.063103786459e-2 8.101759287545e-2 4.512098622969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.954086709577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726795865717e-1 5.543566618926e-1 4.795755546308e-1 6.235966284723e-1 4.330463761071e-1 4.882964054063e-1 1.950156473708e-1 5.278686828139e-1 4.796827085800e-2 2.537427191593e-2 2.182927519244e-2 3.966058418252e-2 4.481876416282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004679061462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813369076371e-1 5.145453879746e-1 4.439978114652e-1 7.586533991583e-1 4.449428860251e-1 5.076068163189e-1 1.868452986489e-1 5.021178897770e-1 4.860599876348e-2 3.289744998609e-2 4.246112307847e-3 3.109408248155e-2 4.778902091791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993787603440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740903677481e-1 5.210570806541e-1 4.460741678305e-1 7.519791233614e-1 4.391176508704e-1 5.089251826770e-1 1.768449481782e-1 5.099790240395e-1 4.809681105754e-2 3.228309187119e-2 1.965641363635e-3 3.622258678699e-2 4.715192700182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002126740915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787605795205e-1 5.166997853836e-1 4.413728513379e-1 7.586390795338e-1 4.492096880977e-1 4.994435013396e-1 1.840826663089e-1 5.086085961456e-1 4.547091461880e-2 3.206973575006e-2 2.731522497047e-3 3.487503040165e-2 5.016278997941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987131726059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770096999346e-1 5.219520945500e-1 4.404728420642e-1 7.362976387207e-1 4.474535803781e-1 5.077338967244e-1 1.794275736734e-1 5.099068023887e-1 4.593479840177e-2 3.474708410475e-2 2.397994067184e-3 3.525536981364e-2 4.854235123729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014334665173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934498426761e-1 5.093266902753e-1 4.394552730415e-1 7.622473417487e-1 4.699102584296e-1 5.124601364534e-1 1.822632464009e-1 4.847381965542e-1 4.727836844050e-2 3.260241563614e-2 5.603786617856e-3 2.715870409163e-2 4.784040480727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015457393689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973322393019e-1 5.079070623929e-1 4.461226671401e-1 7.521099503918e-1 4.648024489010e-1 5.065980144045e-1 1.852289105992e-1 4.917116609340e-1 4.780301193122e-2 3.468641137011e-2 5.469336634788e-3 2.805622128678e-2 4.762945840079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023889550664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951771700074e-1 5.079633884012e-1 4.675428215533e-1 7.734242937130e-1 4.531723579549e-1 4.748809052494e-1 1.784001800168e-1 5.118724333999e-1 4.603784569639e-2 2.587162421313e-2 4.553095589722e-3 3.557304436349e-2 4.942039050535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988861099065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901111576304e-1 5.880287173499e-1 3.872630609544e-1 5.814115505580e-1 4.000136109179e-1 5.472078138970e-1 2.920376560767e-1 5.174628664834e-1 4.988838001719e-2 6.182753606626e-2 6.213647522119e-2 5.734588127889e-2 5.412639261346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978023289165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872644421361e-1 5.919025814498e-1 3.836860379678e-1 5.850328862536e-1 3.866779643144e-1 5.526701194234e-1 2.802141480946e-1 5.301519050641e-1 5.053579238600e-2 5.876088844067e-2 6.077625970394e-2 5.760106616537e-2 5.274919776567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976425506253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889632015645e-1 5.859763684577e-1 3.771743194052e-1 5.891627359677e-1 3.938792554984e-1 5.525540714479e-1 2.910428612309e-1 5.180980106303e-1 5.022311329042e-2 6.087413247503e-2 6.140174769412e-2 5.347375127683e-2 5.360193731373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984204667747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923189265095e-1 5.852402301275e-1 3.951379575191e-1 5.752473417617e-1 3.871767889850e-1 5.412789810894e-1 3.018019205336e-1 5.198061025347e-1 5.162399766855e-2 6.093674232433e-2 6.372077353693e-2 5.746850276916e-2 5.244640238786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035690946737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067912151844e-1 5.056468797776e-1 4.781999438699e-1 7.701980314317e-1 4.729870866432e-1 4.695158227705e-1 1.751494565099e-1 4.962671335406e-1 4.671193146947e-2 2.644864871111e-2 8.583981366608e-3 3.037097745950e-2 4.881983800204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997565163761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722886066281e-1 5.201813293838e-1 4.444213269277e-1 7.509757108594e-1 4.480934252399e-1 4.995707301539e-1 1.854991205202e-1 5.072906218332e-1 4.680979777518e-2 3.454028735156e-2 2.064475189456e-3 3.751452135699e-2 4.831521054157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996379624056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749920511884e-1 5.196740212870e-1 4.483733839038e-1 7.512171761329e-1 4.308584031344e-1 5.059241556517e-1 1.806034848964e-1 5.167610582139e-1 4.779053755113e-2 3.447906379131e-2 2.228969743719e-3 3.586176802960e-2 4.761555053205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012597996518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875759968799e-1 5.134673059100e-1 4.442679087508e-1 7.453773171354e-1 4.705703770440e-1 5.142868499001e-1 1.914981645323e-1 4.804742504245e-1 4.954934349332e-2 3.495551474299e-2 6.294789934351e-3 2.848831322377e-2 4.579186454662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011981445794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890122404295e-1 5.126508276895e-1 4.474734311310e-1 7.580468801930e-1 4.663719339267e-1 5.124342778964e-1 1.848199227210e-1 4.783004153850e-1 4.975800299044e-2 3.397106574448e-2 5.670117939640e-3 2.802042843684e-2 4.545190131028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974086330211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885668341667e-1 5.893502895253e-1 3.786973892866e-1 5.772079282110e-1 3.865591687559e-1 5.551360029479e-1 2.887588510483e-1 5.310012324738e-1 5.009408754502e-2 5.991980420614e-2 6.494486344650e-2 5.187262177721e-2 5.197725682076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998514314464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795968189961e-1 5.168283935854e-1 4.539711294394e-1 7.547902880861e-1 4.423724443711e-1 5.055642317000e-1 1.816305420865e-1 4.979289130567e-1 4.921817872085e-2 3.681779044401e-2 2.471914786845e-3 3.224983425055e-2 4.507383494019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999715165589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792831976976e-1 5.165363712038e-1 4.447969601195e-1 7.649533093424e-1 4.478812016491e-1 5.006746274279e-1 1.762531170076e-1 5.054953727287e-1 4.669707785559e-2 3.289916434002e-2 2.408466037349e-3 3.433636775888e-2 4.749993242010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996083466457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764797892387e-1 5.196134321879e-1 4.398741045919e-1 7.548457474597e-1 4.479681816579e-1 5.082194963955e-1 1.756180137073e-1 5.074678230386e-1 4.679922714887e-2 3.512808768979e-2 1.635807879424e-3 3.420314759019e-2 4.823060787134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997947876115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804069815986e-1 5.168768056278e-1 4.497219241233e-1 7.617387189228e-1 4.363633843391e-1 5.041692297353e-1 1.750881556938e-1 5.094959138621e-1 4.801120653233e-2 3.513497963714e-2 1.891726369419e-3 3.235566947388e-2 4.669318019911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995747634702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825732470760e-1 5.175159488879e-1 4.475413596493e-1 7.553220927671e-1 4.454654272791e-1 5.029334286127e-1 1.700183220007e-1 5.077834114176e-1 4.687461486300e-2 3.649366664928e-2 1.757757937209e-3 3.371015056453e-2 4.775820699764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996248092895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844819517034e-1 5.151024460932e-1 4.463908057512e-1 7.659679707872e-1 4.470745986495e-1 5.087496112043e-1 1.672744215234e-1 4.983684825852e-1 4.832564621657e-2 3.460717558954e-2 1.816072229898e-3 3.241250263659e-2 4.567640792499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993814499614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823843888934e-1 5.176816470614e-1 4.439825556043e-1 7.556580780669e-1 4.470492435985e-1 5.121315536277e-1 1.680423225034e-1 5.016591010694e-1 4.865098220489e-2 3.614164725924e-2 1.616977547905e-3 3.280159502119e-2 4.601440715558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993618725603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757286712243e-1 5.187463938147e-1 4.477612804460e-1 7.448943584156e-1 4.402925089732e-1 5.090478019626e-1 1.880883905188e-1 5.027692652617e-1 4.921636116742e-2 3.571274739010e-2 2.597440467431e-3 3.258112651429e-2 4.618237944708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010069207460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917162556234e-1 5.112900469961e-1 4.706897339983e-1 7.493581850780e-1 4.394626592353e-1 4.752265734434e-1 1.861177099887e-1 5.235528077548e-1 4.625629121390e-2 2.595470137134e-2 5.845250569962e-3 3.574875547871e-2 4.885023670792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999872173496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758134627537e-1 5.185638652517e-1 4.441882589803e-1 7.629613933733e-1 4.446519940287e-1 5.050784311110e-1 1.768234229612e-1 5.065476117182e-1 4.735993167704e-2 3.363930652143e-2 1.813679891295e-3 3.484916105112e-2 4.758165417730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994518057374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760285626572e-1 5.200178269205e-1 4.478991058602e-1 7.489093693341e-1 4.432597500906e-1 5.015935861220e-1 1.825468277834e-1 5.099066824039e-1 4.717378748576e-2 3.306393520402e-2 3.226439760214e-3 3.343786657868e-2 4.745431717388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016717931708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954461107875e-1 5.069522586979e-1 4.859780973646e-1 7.502951300651e-1 4.454215276899e-1 4.601140043040e-1 1.927842822392e-1 5.180749509546e-1 4.549704110369e-2 2.561187312907e-2 7.225095999436e-3 3.510073400746e-2 4.821682536579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990482835263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739436077754e-1 5.205243350352e-1 4.416824036301e-1 7.495487583726e-1 4.382769554353e-1 5.118984135095e-1 1.799118276640e-1 5.086297521487e-1 4.803478276514e-2 3.583047050210e-2 2.854413093580e-3 3.271877761877e-2 4.662833771213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992840509439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759196102422e-1 5.209208401580e-1 4.435361896017e-1 7.502050675911e-1 4.415731326639e-1 5.055023438551e-1 1.785335017910e-1 5.125753374356e-1 4.752235003186e-2 3.245030138485e-2 2.419615511280e-3 3.366066114732e-2 4.802155802478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995934604233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739464778430e-1 5.210952954881e-1 4.491023277469e-1 7.502631357981e-1 4.399125240418e-1 5.023761403624e-1 1.789672184726e-1 5.124332766804e-1 4.732064890062e-2 3.254514274860e-2 2.373117449149e-3 3.787086164104e-2 4.772843706001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025682515573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016787886293e-1 5.021767668445e-1 4.721926043750e-1 7.788700587111e-1 4.487305681583e-1 4.713574777697e-1 1.766156720725e-1 5.122701948676e-1 4.581750818437e-2 2.657952400436e-2 5.651796569599e-3 3.539782624414e-2 4.834372914298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992900218351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801864785483e-1 5.176302219443e-1 4.405689713703e-1 7.571303162137e-1 4.437432639118e-1 5.107953695537e-1 1.746992996012e-1 5.061807846806e-1 4.711935036212e-2 3.427404801107e-2 1.735296063991e-3 3.168392588091e-2 4.715289220916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994863758990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784968983144e-1 5.176418169677e-1 4.399914705680e-1 7.608228167110e-1 4.411382004561e-1 5.073227202426e-1 1.770926567941e-1 5.105159138436e-1 4.724065431070e-2 3.233744761952e-2 2.076080507879e-3 3.257577768838e-2 4.761130496645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000206617731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795681110990e-1 5.178315356546e-1 4.519667836644e-1 7.507089399375e-1 4.427710306546e-1 5.035256650817e-1 1.758771101572e-1 5.089214181698e-1 4.803872907200e-2 3.405180299241e-2 2.284693565757e-3 3.753615548552e-2 4.712464219623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021178135398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989054649690e-1 5.056696684819e-1 4.743343996795e-1 7.602161427322e-1 4.492552450887e-1 4.707520835510e-1 1.852027819479e-1 5.155771496226e-1 4.543495076611e-2 2.579024791799e-2 5.973718641657e-3 3.544264218110e-2 4.862363981820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994734197701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792774800690e-1 5.188365384144e-1 4.485459714867e-1 7.517451466313e-1 4.453708963372e-1 5.066540439590e-1 1.751989218700e-1 5.038538707512e-1 4.834154620265e-2 3.515643146699e-2 2.671675263621e-3 3.251514206274e-2 4.656653318573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993577449062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791501777687e-1 5.183207429707e-1 4.415305971515e-1 7.578348985316e-1 4.422341469408e-1 5.065827975035e-1 1.731632317011e-1 5.121057742269e-1 4.682812741816e-2 3.271186992163e-2 1.830319892373e-3 3.314341696872e-2 4.814134806657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993270277997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765092307759e-1 5.198817275396e-1 4.474726660293e-1 7.514745485773e-1 4.411161363511e-1 5.025051494880e-1 1.788057458908e-1 5.106611534800e-1 4.752833466484e-2 3.329923526418e-2 2.849618930906e-3 3.392017935945e-2 4.724655164543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994414760510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762631396886e-1 5.187187503852e-1 4.500399683793e-1 7.490379453873e-1 4.433788014315e-1 5.041510665046e-1 1.849399128870e-1 5.011201303492e-1 4.896535595115e-2 3.617008614397e-2 2.942324688808e-3 3.305717565069e-2 4.563010306283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009146813433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876131061217e-1 5.125902903175e-1 4.603572359305e-1 7.623527148249e-1 4.408555230683e-1 4.801025308991e-1 1.815197867844e-1 5.218983633827e-1 4.626814836819e-2 2.662546603456e-2 5.041465827554e-3 3.491711434967e-2 4.900506752397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997644317336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752966766731e-1 5.196111373611e-1 4.443956622569e-1 7.515897109007e-1 4.470838663461e-1 5.093687453601e-1 1.795148437566e-1 5.050630920989e-1 4.809817815066e-2 3.398357461711e-2 2.519655523594e-3 3.447958496848e-2 4.663958932250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994984495953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801307972358e-1 5.179530745954e-1 4.445114839321e-1 7.613364860992e-1 4.459984574392e-1 5.093379318759e-1 1.712169065930e-1 5.018076569493e-1 4.837065061065e-2 3.404232656141e-2 1.751431101782e-3 3.216142525908e-2 4.636586770062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001902035660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773903898414e-1 5.189416058518e-1 4.457574833893e-1 7.627102551791e-1 4.465491017742e-1 4.998621316911e-1 1.777328428522e-1 5.054844886547e-1 4.671343794195e-2 3.694623077595e-2 2.031131566274e-3 3.366984974759e-2 4.811308639430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000331386000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828868222994e-1 5.160148983094e-1 4.478902853216e-1 7.581089358455e-1 4.498826230273e-1 4.982141579434e-1 1.738909280247e-1 5.065034971184e-1 4.652663779720e-2 3.375112288392e-2 2.323506581713e-3 3.644219453254e-2 4.789577631458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995282159690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758330862250e-1 5.195679800527e-1 4.443134936146e-1 7.531823463496e-1 4.385984443266e-1 5.082852496243e-1 1.799999369556e-1 5.081373410270e-1 4.828160659339e-2 3.422560855428e-2 2.262293498749e-3 3.584887748597e-2 4.674589538191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010375741451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947709486154e-1 5.094386835970e-1 4.350899119445e-1 7.511470605101e-1 4.719152397075e-1 5.160270587359e-1 1.880555941698e-1 4.818209544583e-1 4.786602596883e-2 3.430596411374e-2 5.836879534158e-3 2.691137399034e-2 4.719004610565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984628760364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900584450770e-1 5.859962387317e-1 3.880546051715e-1 5.778473737578e-1 3.989959072216e-1 5.490203090508e-1 2.975459937660e-1 5.152634517365e-1 5.059621916406e-2 6.073181483158e-2 6.400186152052e-2 5.369308687278e-2 5.282345346179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014776173728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884867449386e-1 5.127687236130e-1 4.653603139447e-1 7.593562596320e-1 4.434458517361e-1 4.802216999978e-1 1.816057947084e-1 5.181750361979e-1 4.646353802806e-2 2.608264715395e-2 4.923706515819e-3 3.894010885429e-2 4.894574840746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016946362012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931766495600e-1 5.100690363134e-1 4.750225547985e-1 7.655680788452e-1 4.361568657203e-1 4.704401228071e-1 1.779254571571e-1 5.239971258559e-1 4.616276079155e-2 2.604217627531e-2 4.585125922135e-3 3.873944630583e-2 4.906096166000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980993583272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907841987708e-1 5.858577756765e-1 3.867172535361e-1 5.858090397217e-1 3.884768353455e-1 5.460939587873e-1 2.941993457351e-1 5.212366256027e-1 5.087836388558e-2 6.006023048520e-2 6.174271165328e-2 5.511298361540e-2 5.402426045644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016318314356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935335947795e-1 5.095296455019e-1 4.388234644668e-1 7.597968497645e-1 4.709225968623e-1 5.129376298763e-1 1.855091906600e-1 4.843881824575e-1 4.769936131248e-2 3.313524316990e-2 5.310418724545e-3 2.743554470745e-2 4.729659207294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010387055315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906958459941e-1 5.096220542407e-1 4.562123205901e-1 7.622332045481e-1 4.413366430406e-1 5.057362123280e-1 1.819015641401e-1 4.999475352930e-1 4.906271361407e-2 3.255080381760e-2 5.088726096298e-3 2.942200826914e-2 4.657742334352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996401204688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748988994841e-1 5.203083663043e-1 4.355993802423e-1 7.534230629502e-1 4.527038375879e-1 5.096493584915e-1 1.771782042610e-1 5.074404196911e-1 4.637920640023e-2 3.423992279693e-2 2.223654086757e-3 3.351000960073e-2 4.884688279126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994801842047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773540048059e-1 5.184377628735e-1 4.357216650822e-1 7.599542305455e-1 4.551088124650e-1 5.078314545935e-1 1.744154755974e-1 5.024368367766e-1 4.597699656664e-2 3.385167204684e-2 2.526049017217e-3 3.280950275168e-2 4.837737892519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016883602981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973027853148e-1 5.083786188823e-1 4.640309719024e-1 7.578490470037e-1 4.452872871211e-1 5.091754464443e-1 1.802666617312e-1 4.908894685097e-1 5.036099572175e-2 3.446681076831e-2 4.340546172755e-3 2.857650137452e-2 4.595846203387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030047704286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007348870644e-1 5.132331418766e-1 4.643649374884e-1 7.557046340343e-1 4.931852048380e-1 5.061909699427e-1 1.744792958044e-1 4.595287263238e-1 5.013016232382e-2 3.124355028156e-2 1.050445886459e-2 2.464113812951e-2 4.610659731369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979736381324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863722424212e-1 5.904442833681e-1 3.840842050014e-1 5.708477181525e-1 4.002976890610e-1 5.223333365612e-1 2.890010201524e-1 5.552371918018e-1 5.384031783157e-2 5.294835232040e-2 6.223551336088e-2 6.269943011737e-2 4.939508117379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989089721013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982251817443e-1 5.852089603533e-1 3.947882881683e-1 5.829804786066e-1 4.009560042121e-1 5.090153625192e-1 2.902746899541e-1 5.464104717177e-1 5.580861061658e-2 5.675423626602e-2 5.933746270995e-2 6.122399088424e-2 4.810598326105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024265982513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966713473255e-1 5.086652753755e-1 4.635985979125e-1 7.527144385562e-1 4.613151894831e-1 5.043980877050e-1 1.855698474515e-1 4.858895715460e-1 4.963113956800e-2 3.453896949903e-2 5.133721822097e-3 2.935865580258e-2 4.678114046594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988915334704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948444787209e-1 5.847327149993e-1 3.877085360284e-1 5.983260184550e-1 3.762615135464e-1 5.462624434197e-1 2.932006311574e-1 5.254523202307e-1 5.289939915801e-2 5.849108616798e-2 5.579327838746e-2 5.964283068931e-2 5.530008374308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968469895636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843316206154e-1 5.945645091999e-1 3.770748639337e-1 5.555300418747e-1 4.060680739845e-1 5.550828337748e-1 2.940229690272e-1 5.203494928259e-1 4.751412611766e-2 6.208963569514e-2 6.772935961791e-2 5.109250597068e-2 5.301986299873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022449768739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960894080301e-1 5.068103353258e-1 4.673221051891e-1 7.674052030175e-1 4.528697380892e-1 4.754429196152e-1 1.822220526380e-1 5.108656024552e-1 4.577085421166e-2 2.634609594552e-2 5.540751705842e-3 3.600935649960e-2 4.975534601659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992673692066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739733854672e-1 5.199798373641e-1 4.511367007992e-1 7.507208104391e-1 4.391963506241e-1 5.011528674600e-1 1.824828611961e-1 5.082336559961e-1 4.788064500243e-2 3.173898034563e-2 3.000835568023e-3 3.646398213316e-2 4.671277967102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976629926257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863595063566e-1 5.922521337164e-1 3.828324396204e-1 5.664100460052e-1 4.088052177156e-1 5.508280584886e-1 2.884290839514e-1 5.208087567465e-1 4.766991358521e-2 6.102405912971e-2 6.596367335706e-2 5.177895235576e-2 5.346808522847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990561018428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981987353488e-1 5.838900927264e-1 3.925074915391e-1 5.957547864261e-1 3.855685571136e-1 5.405944905818e-1 2.899699234207e-1 5.237733950069e-1 5.130928141916e-2 5.872485245791e-2 5.791258339783e-2 5.777088009366e-2 5.458594889613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018837690390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977908057441e-1 5.056659378632e-1 4.870012895652e-1 7.564078974168e-1 4.472291389727e-1 4.569774505976e-1 1.901242265813e-1 5.165989485311e-1 4.537298060118e-2 2.516855851896e-2 7.162823277835e-3 3.537753829987e-2 4.796009442001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995576317110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826674889540e-1 5.170130698742e-1 4.491003959126e-1 7.528452020671e-1 4.441730395434e-1 4.992857325201e-1 1.780019241838e-1 5.086159716969e-1 4.699437350199e-2 3.232872807043e-2 3.041756870223e-3 3.406483509750e-2 4.744379881815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976341367642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859045058867e-1 5.916221394702e-1 3.876001482222e-1 5.750146706540e-1 3.884844428391e-1 5.487291150467e-1 2.918241254989e-1 5.268254583807e-1 4.908580295866e-2 5.973400312600e-2 6.442312295677e-2 5.382016605216e-2 5.327366654942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029431607556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015257892940e-1 5.091261179470e-1 4.441032377531e-1 7.707941563962e-1 5.073368678810e-1 5.124518696913e-1 1.737701547552e-1 4.509807354165e-1 4.868974524562e-2 3.148545104830e-2 9.420718952944e-3 2.348783562539e-2 4.625892754982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993453863259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802742376872e-1 5.170636283996e-1 4.557178131409e-1 7.442652655711e-1 4.404507076783e-1 5.041883250742e-1 1.869967873083e-1 4.985945176966e-1 4.947011629103e-2 3.555718267202e-2 3.260530051135e-3 3.248302096629e-2 4.513173072202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989853910315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755213077481e-1 5.200831133557e-1 4.472393077420e-1 7.500967000877e-1 4.404725699085e-1 5.056164284847e-1 1.792561701222e-1 5.074957101637e-1 4.794049114481e-2 3.323444656825e-2 2.903289313629e-3 3.338698499989e-2 4.660739067563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033956171791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.127760043812e-1 5.016987235437e-1 4.629648556581e-1 7.610684635632e-1 4.830866828738e-1 5.031644871481e-1 1.837555172225e-1 4.649917790033e-1 4.921137043109e-2 2.988506109770e-2 9.759301038382e-3 2.598018288600e-2 4.561374294405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984469598436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850116110590e-1 5.881204469379e-1 3.912897938046e-1 5.786799103909e-1 3.896422546829e-1 5.416581374822e-1 3.034323139244e-1 5.186076367863e-1 5.041349070372e-2 6.189660809342e-2 6.162886020390e-2 5.866518381110e-2 5.542335055602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019720711705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003723876332e-1 5.058196624659e-1 4.736677937355e-1 7.559387384882e-1 4.510921012302e-1 4.701879584859e-1 1.872614172954e-1 5.131805346299e-1 4.552817306135e-2 2.591488014071e-2 6.005654266538e-3 3.578605727916e-2 4.896535299279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018257927596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947675629721e-1 5.074726156113e-1 4.646380440792e-1 7.542600076041e-1 4.492269691184e-1 4.972625018034e-1 1.931500947137e-1 4.946167616163e-1 4.853900659492e-2 3.140999600522e-2 6.147117939731e-3 3.078927492146e-2 4.597797461657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015354715562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873090172243e-1 5.109391305098e-1 4.575454934013e-1 7.656859536964e-1 4.502875623645e-1 4.981547449730e-1 1.875504965984e-1 4.945289931042e-1 4.815591362335e-2 3.194057474436e-2 6.059753639675e-3 3.052752632430e-2 4.666955535909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986191272785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934347353604e-1 5.850868521894e-1 3.910292606005e-1 5.825069758843e-1 3.893890730238e-1 4.958442621574e-1 2.934704936164e-1 5.697816116307e-1 5.311612547080e-2 4.951200130183e-2 6.646146078374e-2 6.562187991535e-2 5.093654085074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993018950813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971890245768e-1 5.823333546573e-1 3.881173526760e-1 5.944798720860e-1 4.008747720230e-1 4.905134624017e-1 2.964772199988e-1 5.571881710942e-1 5.613481938548e-2 5.503485914830e-2 6.064283489636e-2 6.326513706950e-2 5.076807079953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006561223924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887786121113e-1 5.124762509268e-1 4.536263625967e-1 7.503907383174e-1 4.424305249668e-1 5.062906334247e-1 1.899439798058e-1 4.980107990002e-1 4.869564059561e-2 3.353603296342e-2 5.447635807557e-3 3.044048287951e-2 4.649353052781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016060514305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893373092153e-1 5.118802091177e-1 4.690842493752e-1 7.576779180446e-1 4.423347308957e-1 4.773642248836e-1 1.844237767257e-1 5.214113235555e-1 4.627458043849e-2 2.601000314568e-2 5.086482940923e-3 3.617541463446e-2 4.900029133161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997119409024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734532604809e-1 5.215798783934e-1 4.340512810454e-1 7.525390549592e-1 4.476127956320e-1 5.116003365084e-1 1.809396809957e-1 5.072897210806e-1 4.714480206766e-2 3.405904786423e-2 2.505947395072e-3 3.575712954826e-2 4.858647305367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995419839147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722882307453e-1 5.218011354345e-1 4.450291603006e-1 7.479642152951e-1 4.399889906883e-1 5.030321937483e-1 1.839767758459e-1 5.134901559473e-1 4.663513335718e-2 3.356654086901e-2 3.402063545081e-3 3.555249873768e-2 4.869274463325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015822695186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942541282890e-1 5.085990534614e-1 4.627002577043e-1 7.604274113982e-1 4.428594329268e-1 4.837075177282e-1 1.819253198861e-1 5.189564831921e-1 4.649598410424e-2 2.661419908198e-2 4.780017529107e-3 3.584310218626e-2 4.865978769855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992003845649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744690834054e-1 5.216864134591e-1 4.454001500515e-1 7.480087164615e-1 4.423296208661e-1 5.096824595247e-1 1.779283283371e-1 5.072052961854e-1 4.822834704078e-2 3.415370494401e-2 2.331892403617e-3 3.365005650881e-2 4.692977646109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993435470609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736405051314e-1 5.211690908210e-1 4.442081537939e-1 7.517882933680e-1 4.359472331604e-1 5.058495596872e-1 1.794273985861e-1 5.161943297119e-1 4.777699655906e-2 3.350341849311e-2 2.300958540531e-3 3.390941317841e-2 4.772011957830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996943368388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767998218886e-1 5.187988059752e-1 4.435703458256e-1 7.600600024124e-1 4.412940596164e-1 5.060026216566e-1 1.749797882002e-1 5.102491530538e-1 4.705314387035e-2 3.327941842959e-2 1.982959618388e-3 3.510509220866e-2 4.776815563200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997639090917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785126661731e-1 5.183266859293e-1 4.425197161239e-1 7.602993467622e-1 4.435556550494e-1 5.098755892409e-1 1.731880567107e-1 5.075766080038e-1 4.719395689491e-2 3.328238437212e-2 1.791467940377e-3 3.407430707753e-2 4.744265063836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019010928622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953248110032e-1 5.085194329484e-1 4.669112378857e-1 7.603570138626e-1 4.495984830838e-1 5.033425196699e-1 1.803506073742e-1 4.899779910640e-1 5.014607179865e-2 3.526660626403e-2 4.807864832481e-3 2.858960603283e-2 4.581868280230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993269731037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732969440008e-1 5.206673058528e-1 4.378698202058e-1 7.528517060814e-1 4.521572724067e-1 5.107054464645e-1 1.809891508142e-1 4.995891738987e-1 4.731619735771e-2 3.564860244756e-2 2.794825937220e-3 3.192386560299e-2 4.745941996643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017850386544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978061268821e-1 5.064264094229e-1 4.535859134859e-1 7.510929601939e-1 4.809887723792e-1 5.065175774054e-1 1.906636917722e-1 4.697685793218e-1 4.764532331409e-2 3.207806117785e-2 7.031811753447e-3 2.811589049683e-2 4.612926893888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999358457507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988633434760e-1 5.830598231897e-1 4.011799467360e-1 5.993740749668e-1 3.845900922834e-1 5.098943407613e-1 2.911601768507e-1 5.479797491509e-1 5.736585179946e-2 5.938685165041e-2 5.962910388833e-2 5.812358532689e-2 4.875151742751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018798039583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888102966821e-1 5.144222462758e-1 4.660155004244e-1 7.471527906527e-1 4.652679633833e-1 5.009254942081e-1 1.897717630594e-1 4.834842453520e-1 4.828260454923e-2 3.340320032143e-2 6.999236289474e-3 2.724746463356e-2 4.701523375156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986485515088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880903097202e-1 5.884518736554e-1 4.090535731611e-1 5.634844947273e-1 3.890282212094e-1 5.080703924355e-1 2.995679826590e-1 5.564387787215e-1 5.317423480394e-2 5.091727969464e-2 6.750233565476e-2 6.557423386939e-2 4.713180477595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989465301216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996356219330e-1 5.829177394206e-1 3.923427297984e-1 6.007287520257e-1 3.860181988440e-1 5.144979028657e-1 2.870688359673e-1 5.490481118482e-1 5.744448734726e-2 6.023380248261e-2 5.555215135899e-2 5.462445019626e-2 4.935251712827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018918087808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932735940137e-1 5.081046659665e-1 4.525258350422e-1 7.540529480619e-1 4.813191405083e-1 5.097840530907e-1 1.907531554559e-1 4.676157729888e-1 4.794346910290e-2 3.310222644738e-2 7.163969265203e-3 2.758118178446e-2 4.569807608037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992495058278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795953659396e-1 5.179283176067e-1 4.452547689837e-1 7.566907158976e-1 4.377307910868e-1 5.069428239334e-1 1.742201771067e-1 5.125258612531e-1 4.744149624877e-2 3.198961471713e-2 1.937799765795e-3 3.272519865600e-2 4.751212708308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990898506963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751156549555e-1 5.200952033264e-1 4.363360178741e-1 7.489111810969e-1 4.440136628787e-1 5.097528478763e-1 1.827691237157e-1 5.091676200818e-1 4.610272300370e-2 3.301072119263e-2 2.766619662642e-3 3.382305866414e-2 4.903407263405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994897416723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787533954630e-1 5.198779432280e-1 4.409686585127e-1 7.509271317402e-1 4.531400616449e-1 5.056153708487e-1 1.779073567170e-1 5.032086171811e-1 4.612204814732e-2 3.327076451176e-2 2.942956334012e-3 3.353019327263e-2 4.863291912148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994296621967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770665134421e-1 5.189244871601e-1 4.485821822698e-1 7.530139526563e-1 4.372863525774e-1 5.087558798828e-1 1.788563161318e-1 5.071817578471e-1 4.847632203261e-2 3.325006979336e-2 2.812022466835e-3 3.351351671654e-2 4.657724899069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993058184084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825827850950e-1 5.164631540061e-1 4.458554376811e-1 7.595836294716e-1 4.427428549945e-1 5.021886698615e-1 1.724017750122e-1 5.096268255739e-1 4.667503015579e-2 3.244032978046e-2 2.042065505168e-3 3.272497344101e-2 4.773065350611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995429321289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821441720456e-1 5.167805619589e-1 4.426640758324e-1 7.597545398705e-1 4.457618409724e-1 5.102483905307e-1 1.723466271404e-1 5.047767797262e-1 4.752448402344e-2 3.245489220432e-2 1.743419251108e-3 3.208382065137e-2 4.714571708131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994240060527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775159606919e-1 5.188324382385e-1 4.479212895361e-1 7.532948889668e-1 4.438213159262e-1 5.041136493582e-1 1.794523645902e-1 5.051288938453e-1 4.804391437213e-2 3.279409764938e-2 2.702451284191e-3 3.369630379178e-2 4.692249227635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018308041742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973010561970e-1 5.081690563773e-1 4.822263265871e-1 7.487917514403e-1 4.469975385875e-1 4.656360758893e-1 1.893105049631e-1 5.173130069828e-1 4.559715571766e-2 2.473416660054e-2 6.770400143728e-3 3.675568802481e-2 4.870531423030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996093705490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734399271633e-1 5.210919631634e-1 4.431016732895e-1 7.511254756150e-1 4.457227414664e-1 5.093602502115e-1 1.805379500108e-1 5.061967746334e-1 4.839500867819e-2 3.377557688547e-2 2.521163418041e-3 3.409056260463e-2 4.673463835038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995468216580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752926184318e-1 5.196242796373e-1 4.468322366368e-1 7.547763334984e-1 4.402341973210e-1 5.066209131184e-1 1.794989323416e-1 5.075982992355e-1 4.833659464168e-2 3.401942301243e-2 2.492069892485e-3 3.332357732124e-2 4.681874149160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019108668355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977103158580e-1 5.083082208019e-1 4.513674330090e-1 7.578894425023e-1 4.774783045929e-1 5.022850501116e-1 1.836896737246e-1 4.786157917593e-1 4.756130192162e-2 3.320664645259e-2 5.716938905167e-3 2.827875068330e-2 4.700079803308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994965402339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930380538173e-1 5.862650099337e-1 3.847607631855e-1 5.897869656368e-1 3.999872949951e-1 5.447633109997e-1 2.922592908273e-1 5.181775677591e-1 5.018022045611e-2 6.367299470600e-2 5.812086472020e-2 5.795582951784e-2 5.599723578468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998219874061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730619430710e-1 5.208338201174e-1 4.479913740520e-1 7.565256562386e-1 4.409834497723e-1 5.032670161894e-1 1.807383065658e-1 5.078380549331e-1 4.799012725917e-2 3.448621998272e-2 2.138835270524e-3 3.498412889783e-2 4.738094171145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008990001818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853649006731e-1 5.152691268761e-1 4.725778405550e-1 7.553247304409e-1 4.407265074961e-1 4.707253181022e-1 1.846548158885e-1 5.225978456700e-1 4.589162367371e-2 2.509633063758e-2 6.006259356198e-3 3.560761973171e-2 4.914708271700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974547769157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904895300926e-1 5.903079690547e-1 3.917366131977e-1 5.743283600449e-1 3.832071275893e-1 5.508887182602e-1 2.834155713271e-1 5.312513562368e-1 5.035794336195e-2 5.677503323740e-2 6.427000282977e-2 5.647772225747e-2 5.104182166685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035903567701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104223750268e-1 5.020261115211e-1 4.744756971162e-1 7.669067497181e-1 4.700226021370e-1 4.728712766794e-1 1.800681463492e-1 4.981172037652e-1 4.670186292616e-2 2.665624355841e-2 9.077186841952e-3 2.988570198360e-2 4.867241007788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020254248700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938923874352e-1 5.091329949321e-1 4.444930378284e-1 7.677855524935e-1 4.614469309530e-1 5.059516776882e-1 1.769229515953e-1 4.944092714003e-1 4.767295519680e-2 3.629448863364e-2 4.461334151688e-3 2.973434079702e-2 4.805632559484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002323533723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843619904700e-1 5.142700303506e-1 4.436723496967e-1 7.670412621341e-1 4.505689059182e-1 5.025398120057e-1 1.721631712218e-1 5.014995245554e-1 4.648465997000e-2 3.467986180825e-2 1.937359835013e-3 3.553195672530e-2 4.757264903155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999607342120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762541134729e-1 5.183556728126e-1 4.448841132924e-1 7.502572708511e-1 4.509150633310e-1 5.009224932437e-1 1.844289622612e-1 5.050312922989e-1 4.697410863335e-2 3.477818053298e-2 2.593083109646e-3 3.627721214127e-2 4.793577613893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994023797709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776169429169e-1 5.195736617835e-1 4.486672648719e-1 7.525206729008e-1 4.447581195369e-1 5.068990403177e-1 1.790116946773e-1 4.995401863445e-1 4.912307477789e-2 3.351220815705e-2 2.613275279464e-3 3.423544590097e-2 4.595221024429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986220356825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832454834999e-1 5.900268516865e-1 3.820191935345e-1 5.830507417361e-1 3.938914517241e-1 5.501471737787e-1 2.954537253013e-1 5.225376082912e-1 5.050484770686e-2 6.272590172213e-2 6.102122850327e-2 5.674110687772e-2 5.485504246277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972312457719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925574917528e-1 5.874666193979e-1 3.943223428519e-1 5.775185125785e-1 3.897714739453e-1 5.455560699918e-1 2.862725463010e-1 5.235230918730e-1 4.986679424868e-2 5.676988833774e-2 6.260533883877e-2 5.469047486675e-2 5.139181273453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014624239763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918937448735e-1 5.115682522103e-1 4.738063868024e-1 7.603024836179e-1 4.457639023963e-1 4.686582438500e-1 1.814618223453e-1 5.194785594812e-1 4.617956994842e-2 2.560471386125e-2 5.492468682342e-3 3.538961531128e-2 4.902447638252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996539926627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770882332537e-1 5.190153846105e-1 4.454843888859e-1 7.545653923754e-1 4.463596035034e-1 5.066423647997e-1 1.784865570073e-1 5.046659572126e-1 4.805472834655e-2 3.351888159203e-2 2.346754993329e-3 3.356193653245e-2 4.674974351414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998085791292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752340180315e-1 5.201660685747e-1 4.395393535674e-1 7.559721603231e-1 4.425166261862e-1 5.109748380075e-1 1.780783786507e-1 5.110157629213e-1 4.738484907070e-2 3.328851371463e-2 1.753255415699e-3 3.379225742857e-2 4.836970940044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013482487007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904104974195e-1 5.112134452657e-1 4.395970684064e-1 7.533035532158e-1 4.746725762065e-1 5.146991561238e-1 1.866589173586e-1 4.814320801477e-1 4.801358925349e-2 3.369277152273e-2 5.741047039653e-3 2.727646839615e-2 4.677131665114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993386180133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773987981633e-1 5.197596639031e-1 4.485293368397e-1 7.509998784832e-1 4.389564221753e-1 5.087934100555e-1 1.775601667309e-1 5.064288204267e-1 4.862635510639e-2 3.376011492592e-2 2.577407370841e-3 3.350654700709e-2 4.648925894475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993574871754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795233166000e-1 5.188328239161e-1 4.392204254723e-1 7.510792319650e-1 4.498940182348e-1 5.065394586821e-1 1.782690427871e-1 5.061373214266e-1 4.605512407343e-2 3.342403389736e-2 2.716344432099e-3 3.294272659589e-2 4.894100367170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975227154304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851348391401e-1 5.898402355337e-1 4.101680640652e-1 5.690265080222e-1 3.849506287736e-1 5.045829321616e-1 2.904734977498e-1 5.637000436431e-1 5.301190788376e-2 5.015031989944e-2 6.446054747432e-2 6.175418043973e-2 4.797344951774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015001022729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907631477252e-1 5.114720819646e-1 4.548245485152e-1 7.498219127487e-1 4.554817153341e-1 5.104691456236e-1 1.878173259899e-1 4.914222158368e-1 4.804612499747e-2 3.287752865969e-2 6.283483489597e-3 2.873684840705e-2 4.698494343722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997986282433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724060763479e-1 5.207091467035e-1 4.420132284014e-1 7.564660360886e-1 4.391107158972e-1 5.113866631593e-1 1.782545795597e-1 5.126334672740e-1 4.774893247781e-2 3.503682331789e-2 1.653834091537e-3 3.285446591197e-2 4.771231320219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001507327369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797053143881e-1 5.164107806493e-1 4.479686004331e-1 7.643016453050e-1 4.392015238663e-1 5.075176232471e-1 1.749044140715e-1 5.063326946855e-1 4.850422600984e-2 3.570938176576e-2 1.700542795677e-3 3.291766627502e-2 4.633291387640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995462725722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724819517877e-1 5.214495307777e-1 4.372202918336e-1 7.500610615647e-1 4.486280237178e-1 5.146338218842e-1 1.812566131564e-1 5.027824971601e-1 4.787201952342e-2 3.636296864680e-2 2.457721746042e-3 3.302860236789e-2 4.722762155595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018727842228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907889726021e-1 5.089741790436e-1 4.617391582223e-1 7.637662215211e-1 4.473462034010e-1 5.079786165962e-1 1.833092461822e-1 4.907441959489e-1 4.982737306325e-2 3.424568697631e-2 5.491284745713e-3 2.923505812873e-2 4.528164579692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002622507679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797655546319e-1 5.173694322203e-1 4.506713801533e-1 7.588115825238e-1 4.378350840745e-1 5.107978499350e-1 1.747271872238e-1 5.055869148685e-1 4.955866176490e-2 3.702705224111e-2 1.798460242999e-3 3.325483903958e-2 4.541850875970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998730941481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755958891883e-1 5.193341022480e-1 4.435623978867e-1 7.633506356129e-1 4.448866782609e-1 5.050593693119e-1 1.741403732919e-1 5.084970151337e-1 4.714842740426e-2 3.517232620289e-2 1.689988240180e-3 3.251437578265e-2 4.777936291709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012734404513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923974364374e-1 5.106136836571e-1 4.429180820058e-1 7.436287979259e-1 4.750984669850e-1 5.128069363307e-1 1.905124779480e-1 4.819094019960e-1 4.763012987045e-2 3.388935366549e-2 6.656705542268e-3 2.771740569085e-2 4.695552645836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997407597921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769640846845e-1 5.189290970713e-1 4.382264986119e-1 7.587301399793e-1 4.420403266400e-1 5.113194448582e-1 1.763050943104e-1 5.105692051560e-1 4.722297670271e-2 3.324234764806e-2 1.796993463293e-3 3.382164944760e-2 4.823973934748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994696436340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765805838802e-1 5.203467409126e-1 4.409308646079e-1 7.506459280233e-1 4.437207207945e-1 5.105727056468e-1 1.747267923859e-1 5.120991572511e-1 4.736817362366e-2 3.377286804374e-2 1.800458201578e-3 3.419995970618e-2 4.793148326228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999231330055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773263538836e-1 5.179414988529e-1 4.417371802684e-1 7.597262189841e-1 4.391377150219e-1 5.100876581605e-1 1.789252698081e-1 5.103049309238e-1 4.803564188204e-2 3.325300039686e-2 2.180139980825e-3 3.367151325566e-2 4.690420863582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987819160649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908815629208e-1 5.866930130114e-1 4.010605550029e-1 5.821985327247e-1 3.892163350021e-1 5.393033031561e-1 2.946478870808e-1 5.212295445982e-1 5.071758167665e-2 5.880205053128e-2 6.276461002463e-2 5.809840712886e-2 5.220577779096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975246843795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875766199980e-1 5.870490543434e-1 3.829694080530e-1 5.802087868239e-1 4.013414241383e-1 5.496317702333e-1 2.915850990157e-1 5.174804309178e-1 4.913978426143e-2 6.192217775178e-2 6.057076661315e-2 5.221123962099e-2 5.356028202468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016654119919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946144080267e-1 5.075635974329e-1 4.606662441316e-1 7.638262488458e-1 4.470136501124e-1 4.804288251107e-1 1.817510470031e-1 5.188889694455e-1 4.637873467158e-2 2.681978178011e-2 4.669578940487e-3 3.491003009226e-2 4.912300432617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993585620420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736483936274e-1 5.205230413144e-1 4.485200266223e-1 7.511510361021e-1 4.353110954432e-1 5.074020759486e-1 1.802968586012e-1 5.107273265541e-1 4.924373415478e-2 3.308901652706e-2 2.390609137838e-3 3.447371939393e-2 4.680868699257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023238035957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980205186463e-1 5.077803215543e-1 4.614142904126e-1 7.691593410635e-1 4.572535311473e-1 4.802247479185e-1 1.738985243091e-1 5.116748747197e-1 4.619463866653e-2 2.673864073874e-2 3.268015071724e-3 3.729910341563e-2 5.031148829277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015855938776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973592233228e-1 5.080720994330e-1 4.393601949195e-1 7.614057210312e-1 4.673580397599e-1 5.159733113024e-1 1.791263083525e-1 4.848386071057e-1 4.918768907939e-2 3.357892102356e-2 4.045132724139e-3 2.858445924236e-2 4.696623147961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993125594590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788646249537e-1 5.189748447627e-1 4.492661081143e-1 7.527560437652e-1 4.387379403897e-1 5.060101379501e-1 1.767196360122e-1 5.073597446882e-1 4.839369079947e-2 3.400028015485e-2 2.430739209406e-3 3.333699552535e-2 4.627480826494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996952474849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783615101418e-1 5.181736653748e-1 4.409508421033e-1 7.597384805606e-1 4.446098869713e-1 5.098466909420e-1 1.749893166973e-1 5.074007591820e-1 4.832007247820e-2 3.267330440439e-2 2.326106273670e-3 3.195370055922e-2 4.760813916059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978399873600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.815074840333e-1 5.911179959029e-1 3.947032369144e-1 5.741726032620e-1 3.836024450011e-1 5.439406959325e-1 2.983525494218e-1 5.276134049822e-1 5.111808392603e-2 5.896897596982e-2 6.252395362111e-2 5.814888023058e-2 5.262956440267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013960059344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937504254953e-1 5.093120703083e-1 4.471534937732e-1 7.554903853392e-1 4.632236752434e-1 5.075671756494e-1 1.839018342977e-1 4.901544708718e-1 4.807000624615e-2 3.348818154406e-2 5.034813810646e-3 2.925236836028e-2 4.756115840456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990061567879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735481852972e-1 5.219430454638e-1 4.389045567231e-1 7.476210639273e-1 4.432003258194e-1 5.119423995337e-1 1.795015827851e-1 5.090377637474e-1 4.795031084737e-2 3.336460750376e-2 2.375072409001e-3 3.337675615833e-2 4.729589766385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992704680346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739876974838e-1 5.198450218885e-1 4.489380389797e-1 7.509470774865e-1 4.336901753432e-1 5.040967133717e-1 1.836705779892e-1 5.143395424122e-1 4.790124545468e-2 3.213082381126e-2 3.028072979387e-3 3.337193648373e-2 4.675775666179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015794388201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977852847026e-1 5.080007150869e-1 4.491048201867e-1 7.504092961259e-1 4.773702291520e-1 5.050379840598e-1 1.870611020459e-1 4.797108804984e-1 4.713203043867e-2 3.275259879387e-2 6.786207582014e-3 2.762291808800e-2 4.702032143989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979533628305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854926239458e-1 5.878667254717e-1 3.860219457179e-1 5.750977076089e-1 4.015294119990e-1 5.457598322828e-1 2.973468386543e-1 5.193100130125e-1 4.881799898522e-2 6.193074979529e-2 6.309419102279e-2 5.387907760480e-2 5.338651220414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016170270040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946125610151e-1 5.089349536603e-1 4.638941256026e-1 7.596873206879e-1 4.475852932211e-1 4.796867868279e-1 1.802268235738e-1 5.190904744232e-1 4.642044488387e-2 2.640229792372e-2 4.775493310831e-3 3.607398538600e-2 4.877970952408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999234297866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759589452823e-1 5.189688945745e-1 4.441177159290e-1 7.604260065048e-1 4.396667076231e-1 5.071406508260e-1 1.793388894446e-1 5.074666885272e-1 4.812008304786e-2 3.382922595279e-2 2.328608151410e-3 3.476462850318e-2 4.710725349927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994150012217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780898327642e-1 5.187120400535e-1 4.439504400646e-1 7.570493856660e-1 4.439215328300e-1 5.086189098245e-1 1.741077192724e-1 5.078235747434e-1 4.749373150627e-2 3.212851083734e-2 1.996685615330e-3 3.289058292852e-2 4.736706611106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998710216261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795276274453e-1 5.175398714907e-1 4.452195658569e-1 7.561242067951e-1 4.416992330013e-1 5.055765539935e-1 1.789398841339e-1 5.101428443991e-1 4.718980304796e-2 3.271320505639e-2 2.561779927795e-3 3.360860371901e-2 4.786703739385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998947531134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779707488413e-1 5.181502771332e-1 4.547670747426e-1 7.548017260676e-1 4.408292389695e-1 4.975346773243e-1 1.781991277036e-1 5.104943387530e-1 4.714925697523e-2 3.292861785178e-2 2.923864119542e-3 3.598620255830e-2 4.721238009408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019175601472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928493385894e-1 5.087966984494e-1 4.654050980276e-1 7.606744258549e-1 4.444187381204e-1 4.802824648096e-1 1.827501541613e-1 5.213764608875e-1 4.628293180394e-2 2.674536894909e-2 4.920010937599e-3 3.570635001062e-2 4.896756087058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995082007693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787844696073e-1 5.185908660914e-1 4.380256282797e-1 7.523566588303e-1 4.487323361004e-1 5.067387199022e-1 1.785030851319e-1 5.080433760545e-1 4.622029534681e-2 3.308597374418e-2 2.708654174031e-3 3.438374823648e-2 4.890819619396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995060844933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789723526071e-1 5.180849558603e-1 4.464793353648e-1 7.589646214199e-1 4.387541545925e-1 5.084113643241e-1 1.731143158915e-1 5.101796141149e-1 4.802156413376e-2 3.218181937285e-2 1.959597138336e-3 3.298866031950e-2 4.694848979345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997808046662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803726991626e-1 5.167131741297e-1 4.489176606705e-1 7.579298359082e-1 4.421874268802e-1 5.053366845536e-1 1.759964666524e-1 5.063079031676e-1 4.784712002484e-2 3.253788116705e-2 2.389247295183e-3 3.467948911230e-2 4.659245793800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996495754029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790418975112e-1 5.182163542453e-1 4.386122148266e-1 7.609294151682e-1 4.429365204521e-1 5.113679782774e-1 1.727720678790e-1 5.097007003347e-1 4.770488785077e-2 3.310644397492e-2 1.786468986476e-3 3.288915932038e-2 4.743164520161e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997916007945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214797112831e0 4.011641491141e-1 1.178202356976e0 1.131667791898e0 1.876564532267e0 1.415572466956e-1 7.649611150983e-2 -7.047363965218e-2 5.300396008448e-3 1.712964114570e-2 1.239601773684e-2 9.715002989413e-3 3.399288426284e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988018691650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206431049115e0 4.054979262845e-1 1.691130178230e0 1.131568114537e0 1.351293872884e0 -1.233820731270e-2 7.462421824757e-2 9.237880843130e-2 3.934250948913e-3 1.133539287028e-2 1.265761124140e-2 1.487422431939e-2 4.631251853895e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985180552754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207779624727e0 4.053745263045e-1 1.695990012933e0 1.123369302190e0 1.352676970820e0 -1.288920907356e-2 7.497508442036e-2 9.086308577268e-2 3.803930853674e-3 1.136146734205e-2 1.246723099512e-2 1.491354328326e-2 4.494982185559e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993618512857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209748510409e0 4.033554379199e-1 1.170070668159e0 1.140395102743e0 1.866554516714e0 1.429540849175e-1 7.833608186088e-2 -6.632670381306e-2 5.447980201770e-3 1.729183946129e-2 1.241548206384e-2 9.783080356806e-3 3.592431862969e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989609112000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219783147961e0 3.983424429916e-1 1.686339842749e0 1.133336981037e0 1.348759087201e0 -1.109370807093e-2 7.819407933514e-2 8.859801828958e-2 4.062797660117e-3 1.121965680622e-2 1.245127279298e-2 1.474298178221e-2 4.872511464171e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995674290221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219110911471e0 3.983316889621e-1 1.699287786902e0 1.125586701553e0 1.360897253727e0 -1.584812687620e-2 7.311562330274e-2 8.817455352547e-2 4.019177841559e-3 1.112033701057e-2 1.257381318612e-2 1.464968479793e-2 4.654884817734e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993602045121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229202343744e0 3.941658420565e-1 1.171385563389e0 1.136512965115e0 1.869779131358e0 1.384156679508e-1 7.469561621822e-2 -6.738116403365e-2 4.867800501232e-3 1.671317303776e-2 1.245821372033e-2 9.190522315816e-3 3.596369746652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002026543421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230954812921e0 3.937419273274e-1 1.668492384022e0 1.122431248661e0 1.401686529436e0 -9.680179176192e-3 7.546015570878e-2 7.130451773045e-2 3.726948012565e-3 1.136649564031e-2 1.220245276426e-2 1.545825243273e-2 4.880997941105e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963166191871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182219050442e0 4.195482443788e-1 1.155758990608e0 1.105389846546e0 1.843553664351e0 1.723209535080e-1 8.506439800735e-2 -5.097215171253e-2 5.354545323592e-3 1.711796778634e-2 1.429002190631e-2 9.525228375312e-3 3.995432350592e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995067018214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225594591003e0 3.973385289303e-1 1.659893810702e0 1.118196924073e0 1.394220221939e0 -5.111247718147e-3 7.962863430753e-2 7.658838374027e-2 4.034585091566e-3 1.153329380073e-2 1.241920176854e-2 1.559617603762e-2 5.133914538907e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976192338262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200152176096e0 4.103610718835e-1 1.685478337112e0 1.110079835135e0 1.356603246678e0 -6.680572389685e-3 7.988299776854e-2 9.227453164660e-2 3.867757287799e-3 1.144955534598e-2 1.278316287316e-2 1.528672532366e-2 4.653513501313e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975899607746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190122232874e0 4.147540039619e-1 1.689471753036e0 1.115719555324e0 1.342245118548e0 -6.637833615605e-3 7.941483444938e-2 1.022060984649e-1 4.059877116029e-3 1.144816944551e-2 1.329473057811e-2 1.505216701354e-2 4.748900551099e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976462998388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202101686844e0 4.089019924055e-1 1.692358061005e0 1.105812756540e0 1.346624945028e0 -9.594105036341e-3 8.058602622785e-2 1.012228250464e-1 4.186375357611e-3 1.132964392264e-2 1.294324780907e-2 1.509037970131e-2 4.899163535555e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968920373923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193827952869e0 4.141959932979e-1 1.682909304077e0 1.108031510535e0 1.334821872713e0 -2.662982408983e-3 8.367603385666e-2 1.051516994439e-1 4.085948776537e-3 1.145631253065e-2 1.330362512840e-2 1.521050786383e-2 4.912595239971e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994227203052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226719013833e0 3.951092789766e-1 1.691122350331e0 1.134894393245e0 1.348638066298e0 -1.250129574045e-2 7.649222748009e-2 8.665554704832e-2 3.949168423303e-3 1.111515348291e-2 1.252330358509e-2 1.470595799910e-2 4.804038089706e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983743914200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210881140205e0 4.032887171599e-1 1.169027834279e0 1.125897278629e0 1.856749448102e0 1.515895507237e-1 7.890181483070e-2 -6.085551108575e-2 5.268783433308e-3 1.669235525550e-2 1.312042940447e-2 9.324433405580e-3 3.857639857656e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.152234080987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.420776456985e0 2.724134705338e-1 1.504163496397e0 1.160670560900e0 1.904746416415e0 -4.726136679904e-2 3.735434034838e-2 -1.345879389081e-1 2.305945451592e-3 1.235340512171e-2 1.021117473480e-2 7.715448119040e-3 1.372671687155e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974274382983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193679222290e0 4.132121601127e-1 1.686294762800e0 1.114573379064e0 1.341760602708e0 -5.422131404397e-3 7.917583433405e-2 1.022466974414e-1 4.205345989464e-3 1.144318068034e-2 1.324286369454e-2 1.507684030327e-2 4.785624969353e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.484667194282e-2" y3="-2.540907227688e-2" z3="7.312307083948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185134027619e0" y3="6.914704768135e-1" z3="5.586726167364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173569619721e0" y3="2.131954771009e0" z3="-1.885792805299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.080776027977e-2" y3="2.886791972681e0" z3="9.386765960596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520128143519e0" y3="-9.427406363055e-3" z3="1.210075630309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283155118127e0" y3="6.753451020438e-1" z3="-1.522081518020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278962322909e0" y3="2.185144355588e0" z3="-9.124510152571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503507185865e0" y3="2.864827286370e0" z3="2.339026608010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953862242043e0" y3="1.143584195158e-3" z3="1.320034831019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710108798792e0" y3="7.112610104081e-1" z3="1.316013281793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684020642537e0" y3="2.130260464190e0" z3="1.623778802513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911190498237e0" y3="2.866038391842e0" z3="-6.536191488058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376593873817e0" y3="-2.655177585132e-2" z3="5.321220339296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177715591347e0" y3="6.714775594832e-1" z3="4.122993643161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198998339891e0" y3="2.114646594128e0" z3="-1.848247172937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418094460514e0" y3="2.839441213228e0" z3="1.236629677827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877855488891e0" y3="-1.770458651614e-2" z3="1.313611038237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645044923009e0" y3="7.042360481927e-1" z3="-2.285184077980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626176496936e0" y3="2.129945182420e0" z3="1.465563294221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847801979698e0" y3="2.823409837646e0" z3="3.266785930880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229948389163e1" y3="-1.859271154178e-2" z3="2.397703954594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106775418997e1" y3="6.876462892131e-1" z3="2.502767709225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106494801589e1" y3="2.125657020569e0" z3="3.101928224316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226227485667e1" y3="2.850900186538e0" z3="2.457273641497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472302667314e1" y3="8.405587519337e-3" z3="2.866905741403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351077857593e1" y3="6.836792237898e-1" z3="1.427423884432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348696275129e1" y3="2.135321990752e0" z3="-7.777254340058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476202935603e1" y3="2.883482479336e0" z3="-4.798581022001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725384014766e1" y3="-7.881319277658e-3" z3="-2.177296971780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594629842359e1" y3="7.544718144294e-1" z3="-2.227803945877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599751513125e1" y3="2.162780985865e0" z3="1.161171548118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719323641407e1" y3="2.838579850861e0" z3="2.085262201530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968727342075e1" y3="2.717431413988e-2" z3="1.139315319997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846568406619e1" y3="7.375651992755e-1" z3="6.928877474678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841903229050e1" y3="2.117051524797e0" z3="1.410007543034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964320769214e1" y3="2.856489428259e0" z3="-1.038068739748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236007279108e-2" y3="4.257904159892e0" z3="2.223875472735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236999322399e0" y3="4.966945061920e0" z3="2.173646918253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227410202765e0" y3="6.403038577180e0" z3="2.541937665505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.294874418675e-5" y3="7.099480715949e0" z3="2.713274820833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490382422535e0" y3="4.273333263472e0" z3="3.269207365594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254299055862e0" y3="4.981102433676e0" z3="3.032332387905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239225612020e0" y3="6.381136571497e0" z3="3.070429084215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477875027290e0" y3="7.101825599007e0" z3="2.808038419079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937078797471e0" y3="4.283453281403e0" z3="2.398417836080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717782129681e0" y3="4.976849855421e0" z3="3.626627546918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729658969698e0" y3="6.401421144748e0" z3="3.061569747905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932401937527e0" y3="7.074326019208e0" z3="1.124567069619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392929498971e0" y3="4.236562475531e0" z3="2.300736850668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159738077662e0" y3="4.950554026685e0" z3="2.391767999517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168695203445e0" y3="6.384184449460e0" z3="1.811281507523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392754248813e0" y3="7.063906028250e0" z3="1.030114990504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843943181073e0" y3="4.243411924005e0" z3="3.640668088733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610127259004e0" y3="4.946391793711e0" z3="3.203458938907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611467606139e0" y3="6.368658127543e0" z3="2.376279030498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849005688186e0" y3="7.050788226321e0" z3="1.584579573211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229305315589e1" y3="4.252186085995e0" z3="3.008140597486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107343294405e1" y3="4.957645864012e0" z3="3.713168449128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105382049572e1" y3="6.387117171109e0" z3="2.947938041241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229781636451e1" y3="7.112645388444e0" z3="2.910296877566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474500191385e1" y3="4.310373353158e0" z3="2.183792895863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353752091777e1" y3="4.989864041751e0" z3="2.889452403590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353445290058e1" y3="6.396159546808e0" z3="3.542569911515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476186099857e1" y3="7.113785401751e0" z3="3.389065272246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721301638721e1" y3="4.276731199611e0" z3="1.852228408981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597420093536e1" y3="4.997969674333e0" z3="2.062042275804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596497392598e1" y3="6.402288801651e0" z3="2.243884481510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716224658804e1" y3="7.142539839386e0" z3="-9.641994254203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967185399110e1" y3="4.283076801918e0" z3="1.610448992655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842757063583e1" y3="4.950298881706e0" z3="1.619537922965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846460897621e1" y3="6.384842313841e0" z3="-1.184313781410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968557911126e1" y3="7.114446189673e0" z3="1.572269951799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.222691244663e-2" y3="8.497618852567e0" z3="1.606471678035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234643066564e0" y3="9.227587237833e0" z3="1.811585755472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229276519152e0" y3="1.065748484533e1" z3="1.773696836180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246163227111e-2" y3="1.138530053330e1" z3="9.410930338282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446287916696e0" y3="8.478614792781e0" z3="1.994824366243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.210492087638e0" y3="9.184199151978e0" z3="-1.018279963379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248189146914e0" y3="1.067627362832e1" z3="-1.335995476324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498032170417e0" y3="1.137475673715e1" z3="1.869088801901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892631273320e0" y3="8.475559338744e0" z3="-2.715793056953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634073046342e0" y3="9.234087350271e0" z3="-1.096848548599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691621550539e0" y3="1.066669997202e1" z3="1.717443642009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921860806086e0" y3="1.135664526177e1" z3="2.628595031394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402696398380e0" y3="8.499957358523e0" z3="-1.697403500142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146939953688e0" y3="9.255386326681e0" z3="-2.822238882414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155786882483e0" y3="1.067392055397e1" z3="1.106994158382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371915907763e0" y3="1.133321644917e1" z3="2.327379367700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834176866092e0" y3="8.475124443749e0" z3="-1.617182006845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622318493677e0" y3="9.233715718918e0" z3="8.382546221489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620418852932e0" y3="1.062065789059e1" z3="1.704927842519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872450822817e0" y3="1.133247246518e1" z3="2.404264230038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232142516779e1" y3="8.474387158513e0" z3="8.484159169511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111314205155e1" y3="9.228997921818e0" z3="-2.232970456083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108904930805e1" y3="1.067242193045e1" z3="8.722078916180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229596387129e1" y3="1.136577004356e1" z3="1.630362355181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479582188930e1" y3="8.523231013709e0" z3="2.039407003352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356383933746e1" y3="9.164220922042e0" z3="-1.419016767043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352766839011e1" y3="1.069956096324e1" z3="-1.956348782891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477851376296e1" y3="1.138724731807e1" z3="3.613275853035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721497464026e1" y3="8.564435900327e0" z3="1.794819003605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598035777787e1" y3="9.256916364266e0" z3="1.793641883312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598406970952e1" y3="1.067518627369e1" z3="6.884493759815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722489926498e1" y3="1.133509493021e1" z3="1.220195246678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966640150438e1" y3="8.518680942705e0" z3="1.944224195654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842292427190e1" y3="9.236137581120e0" z3="2.166360514873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844345130115e1" y3="1.064873744561e1" z3="2.351954333787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966590550269e1" y3="1.138098164102e1" z3="2.441951731340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.586567742289e-3" y3="1.275028383895e1" z3="8.884325003184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211961914350e0" y3="1.349439146390e1" z3="2.247003379783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227060595767e0" y3="1.489649910199e1" z3="8.838887109374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.226502448193e-3" y3="1.561758576088e1" z3="-3.094327361361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482602986606e0" y3="1.276470530461e1" z3="2.459335717091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261882291759e0" y3="1.343156416939e1" z3="-1.435474058708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282279683062e0" y3="1.490970929771e1" z3="-2.510149323679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485832755480e0" y3="1.563270610931e1" z3="1.136381418122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917170899370e0" y3="1.277123183548e1" z3="3.705921918606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694610374214e0" y3="1.347150981159e1" z3="3.293454045898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691499982756e0" y3="1.490559148159e1" z3="2.767214247027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919347917268e0" y3="1.561142846717e1" z3="2.659764761317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388099431326e0" y3="1.275971800370e1" z3="3.500663235611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160044836769e0" y3="1.347762341665e1" z3="3.783946053329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162658996070e0" y3="1.488899581674e1" z3="3.134031374766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381305759043e0" y3="1.555897792502e1" z3="1.762148872308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844069179721e0" y3="1.273909269150e1" z3="3.277208032843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610979304245e0" y3="1.346278528569e1" z3="3.209946945099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597554451069e0" y3="1.485739489488e1" z3="2.022872439412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829886710122e0" y3="1.558952965834e1" z3="-1.429711613338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229076315440e1" y3="1.276080665239e1" z3="3.291351028000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106342353171e1" y3="1.342988913442e1" z3="3.004120585559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108483199073e1" y3="1.483948395135e1" z3="-5.097020806679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234304322175e1" y3="1.558226920379e1" z3="8.550518176894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473716673987e1" y3="1.278549540147e1" z3="1.664875945910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353538686896e1" y3="1.347746081723e1" z3="2.608199996479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352149196165e1" y3="1.491787608347e1" z3="2.207891569760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478000056638e1" y3="1.562995058229e1" z3="2.688785074413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726269865343e1" y3="1.276815079275e1" z3="-8.775842138187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598196090810e1" y3="1.351235906600e1" z3="-5.511424408200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600092275386e1" y3="1.494041659978e1" z3="2.535266125690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721306156708e1" y3="1.562889417757e1" z3="3.105397361668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967230717672e1" y3="1.278305350227e1" z3="2.890957387703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847803176155e1" y3="1.351662848934e1" z3="2.223793828492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845222692392e1" y3="1.490418796666e1" z3="2.745075613930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969028492651e1" y3="1.561296236305e1" z3="2.058942596576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.541934608600e-2" y3="1.708748731285e1" z3="-1.916541456877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222230249592e0" y3="1.776846804375e1" z3="1.179454827973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216645486617e0" y3="1.916324409006e1" z3="1.762063996454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.870910288605e-2" y3="1.985042225071e1" z3="1.409858209981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474843619119e0" y3="1.702867795361e1" z3="1.576172040252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266808364786e0" y3="1.776717771938e1" z3="5.612303092353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267605561172e0" y3="1.914299734072e1" z3="1.442693808378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509307216368e0" y3="1.984682682260e1" z3="2.075733947227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903389541228e0" y3="1.698907592272e1" z3="1.587714304146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701963070047e0" y3="1.772734766795e1" z3="2.223810938575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731424537674e0" y3="1.914259287260e1" z3="1.962520796142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947193522778e0" y3="1.985980732035e1" z3="1.484569949563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396821199037e0" y3="1.696795265197e1" z3="-2.128906902293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114550129954e0" y3="1.772049923921e1" z3="-1.856749447381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159611596126e0" y3="1.915679196410e1" z3="2.279797452699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377355357457e0" y3="1.983738138858e1" z3="4.631805478325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839039507355e0" y3="1.704138560645e1" z3="5.333473478730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620470004207e0" y3="1.773984969257e1" z3="-8.502318497634e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633849232162e0" y3="1.912999340879e1" z3="2.041837008129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865235395223e0" y3="1.983395081751e1" z3="1.036722621283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229643211783e1" y3="1.698946858730e1" z3="-2.512896194648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105801680861e1" y3="1.773046020710e1" z3="-7.447810099987e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109076507914e1" y3="1.912867620543e1" z3="8.211444605148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231598382160e1" y3="1.984969858702e1" z3="1.273507188487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478653579386e1" y3="1.703073473324e1" z3="1.585208390580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356438079866e1" y3="1.772836130801e1" z3="-2.357636010232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354416341291e1" y3="1.917562948607e1" z3="3.609894130481e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475115000105e1" y3="1.986990266017e1" z3="2.899064601930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722383606797e1" y3="1.705136529099e1" z3="2.923780851266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599154488137e1" y3="1.774676265879e1" z3="1.906948657241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600360863668e1" y3="1.916851641575e1" z3="3.604918122205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721683702280e1" y3="1.984763294248e1" z3="2.212052013401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969411992473e1" y3="1.704518660179e1" z3="1.945761022671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846034447306e1" y3="1.775767200528e1" z3="2.533179650379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844659637753e1" y3="1.916714125201e1" z3="1.626948510427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968572234842e1" y3="1.987940309884e1" z3="1.607973164061e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.269992004192e-2" y3="1.639661268232e1" z3="-1.515685598195e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.711930981726e0" y3="1.724437123478e1" z3="-1.462571126229e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299449168498e1" y3="1.731017406330e1" z3="-1.513181674666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.435756069088e0" y3="1.405962818548e1" z3="-1.468162822778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046151119144e1" y3="1.512658772963e1" z3="-1.339254145959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660490950047e1" y3="1.319497250084e1" z3="-1.343820598627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291516024630e0" y3="9.905919275350e0" z3="-1.388335719885e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.878415147901e0" y3="8.905075502015e0" z3="-1.499615313897e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353609918965e1" y3="9.899736497242e0" z3="-1.390467120506e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126406484416e0" y3="8.814868651591e0" z3="-1.459946510272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044929158375e1" y3="8.806460257838e0" z3="-1.445845078666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779294997953e1" y3="6.762712065122e0" z3="-1.354399859858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.863264758431e0" y3="2.534189139967e0" z3="-1.399893675009e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505472365199e0" y3="2.541225034821e0" z3="-1.370291930586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410891842396e1" y3="2.545428386313e0" z3="-1.324427985784e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298730342580e0" y3="1.482927848675e0" z3="-1.370843451743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.692241926779e0" y3="1.180708604244e0" z3="-1.561017894646e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661363249930e1" y3="4.001818428463e-1" z3="-1.475356320388e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0148,-.0254,.0731;-1.1851,.6915,.0559;-1.1736,2.132,-.1886;.0308,2.8868,.0939;2.5201,-.0094,.121;1.2832,.6753,-.1522;1.279,2.1851,-.0912;2.5035,2.8648,.2339;4.9539,.0011,.132;3.7101,.7113,.1316;3.684,2.1303,.1624;4.9112,2.866,-.0654;7.3766,-.0266,.0532;6.1777,.6715,.0412;6.199,2.1146,-.1848;7.4181,2.8394,.1237;9.8779,-.0177,.1314;8.645,.7042,-.2285;8.6262,2.1299,.1466;9.8478,2.8234,.3267;12.2995,-.0186,.2398;11.0678,.6876,.2503;11.0649,2.1257,.3102;12.2623,2.8509,.2457;14.723,.0084,.0287;13.5108,.6837,.1427;13.487,2.1353,-.0778;14.762,2.8835,-.048;17.2538,-.0079,-.2177;15.9463,.7545,-.2228;15.9975,2.1628,.1161;17.1932,2.8386,.2085;19.6873,.0272,.1139;18.4657,.7376,.0693;18.419,2.1171,.141;19.6432,2.8565,-.1038;.0124,4.2579,.2224;-1.237,4.9669,.2174;-1.2274,6.403,.2542;.0001,7.0995,.2713;2.4904,4.2733,.3269;1.2543,4.9811,.3032;1.2392,6.3811,.307;2.4779,7.1018,.2808;4.9371,4.2835,.2398;3.7178,4.9768,.3627;3.7297,6.4014,.3062;4.9324,7.0743,.1125;7.3929,4.2366,.2301;6.1597,4.9506,.2392;6.1687,6.3842,.1811;7.3928,7.0639,.103;9.8439,4.2434,.3641;8.6101,4.9464,.3203;8.6115,6.3687,.2376;9.849,7.0508,.1585;12.2931,4.2522,.3008;11.0734,4.9576,.3713;11.0538,6.3871,.2948;12.2978,7.1126,.291;14.745,4.3104,.2184;13.5375,4.9899,.2889;13.5345,6.3962,.3543;14.7619,7.1138,.3389;17.213,4.2767,.1852;15.9742,4.998,.2062;15.965,6.4023,.2244;17.1622,7.1425,-.0964;19.6719,4.2831,.161;18.4276,4.9503,.162;18.4646,6.3848,-.1184;19.6856,7.1144,.1572;-.0322,8.4976,.1606;-1.2346,9.2276,.1812;-1.2293,10.6575,.1774;-.0125,11.3853,.0941;2.4463,8.4786,.1995;1.2105,9.1842,-.1018;1.2482,10.6763,-.1336;2.498,11.3748,.1869;4.8926,8.4756,-.2716;3.6341,9.2341,-.1097;3.6916,10.6667,.1717;4.9219,11.3566,.2629;7.4027,8.5,-.1697;6.1469,9.2554,-.2822;6.1558,10.6739,.1107;7.3719,11.3332,.2327;9.8342,8.4751,-.1617;8.6223,9.2337,.0838;8.6204,10.6207,.1705;9.8725,11.3325,.2404;12.3214,8.4744,.0848;11.1131,9.229,-.2233;11.089,10.6724,.0872;12.296,11.3658,.163;14.7958,8.5232,.2039;13.5638,9.1642,-.1419;13.5277,10.6996,-.1956;14.7785,11.3872,.0361;17.215,8.5644,.1795;15.9804,9.2569,.1794;15.9841,10.6752,.0688;17.2249,11.3351,.122;19.6664,8.5187,.1944;18.4229,9.2361,.2166;18.4435,10.6487,.2352;19.6659,11.381,.2442;-.0076,12.7503,.0888;-1.212,13.4944,.2247;-1.2271,14.8965,.0884;-.0042,15.6176,-.3094;2.4826,12.7647,.2459;1.2619,13.4316,-.1435;1.2823,14.9097,-.251;2.4858,15.6327,.1136;4.9172,12.7712,.3706;3.6946,13.4715,.3293;3.6915,14.9056,.2767;4.9193,15.6114,.266;7.3881,12.7597,.3501;6.16,13.4776,.3784;6.1627,14.889,.3134;7.3813,15.559,.1762;9.8441,12.7391,.3277;8.611,13.4628,.321;8.5976,14.8574,.2023;9.8299,15.5895,-.143;12.2908,12.7608,.3291;11.0634,13.4299,.3004;11.0848,14.8395,-.051;12.343,15.5823,.0855;14.7372,12.7855,.1665;13.5354,13.4775,.2608;13.5215,14.9179,.2208;14.78,15.63,.2689;17.2627,12.7682,-.0878;15.982,13.5124,-.0551;16.0009,14.9404,.2535;17.2131,15.6289,.3105;19.6723,12.7831,.2891;18.478,13.5166,.2224;18.4522,14.9042,.2745;19.6903,15.613,.2059;.0154,17.0875,-.1917;-1.2222,17.7685,.1179;-1.2166,19.1632,.1762;.0287,19.8504,.141;2.4748,17.0287,.1576;1.2668,17.7672,.0561;1.2676,19.143,.1443;2.5093,19.8468,.2076;4.9034,16.9891,.1588;3.702,17.7273,.2224;3.7314,19.1426,.1963;4.9472,19.8598,.1485;7.3968,16.968,-.2129;6.1146,17.7205,-.1857;6.1596,19.1568,.0228;7.3774,19.8374,.0463;9.839,17.0414,.0533;8.6205,17.7398,-.0085;8.6338,19.13,.0204;9.8652,19.834,.1037;12.2964,16.9895,-.2513;11.058,17.7305,-.0074;11.0908,19.1287,.0821;12.316,19.8497,.1274;14.7865,17.0307,.1585;13.5644,17.7284,-.2358;13.5442,19.1756,.0036;14.7512,19.8699,.029;17.2238,17.0514,.2924;15.9915,17.7468,.1907;16.0036,19.1685,.036;17.2168,19.8476,.0221;19.6941,17.0452,.1946;18.4603,17.7577,.2533;18.4466,19.1671,.1627;19.6857,19.8794,.1608;-.0827,16.3966,-1.5157;6.7119,17.2444,-1.4626;12.9945,17.3102,-1.5132;1.4358,14.0596,-1.4682;10.4615,15.1266,-1.3393;16.6049,13.195,-1.3438;1.2915,9.9059,-1.3883;6.8784,8.9051,-1.4996;13.5361,9.8997,-1.3905;4.1264,8.8149,-1.4599;10.4493,8.8065,-1.4458;17.7929,6.7627,-1.3544;-1.8633,2.5342,-1.3999;5.5055,2.5412,-1.3703;14.1089,2.5454,-1.3244;1.2987,1.4829,-1.3708;8.6922,1.1807,-1.561;16.6136,.4002,-1.4754;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="71">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.484667194282e-2" y3="-2.540907227688e-2" z3="7.312307083948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185134027619e0" y3="6.914704768135e-1" z3="5.586726167364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173569619721e0" y3="2.131954771009e0" z3="-1.885792805299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.080776027977e-2" y3="2.886791972681e0" z3="9.386765960596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520128143519e0" y3="-9.427406363055e-3" z3="1.210075630309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283155118127e0" y3="6.753451020438e-1" z3="-1.522081518020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278962322909e0" y3="2.185144355588e0" z3="-9.124510152571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503507185865e0" y3="2.864827286370e0" z3="2.339026608010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953862242043e0" y3="1.143584195158e-3" z3="1.320034831019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710108798792e0" y3="7.112610104081e-1" z3="1.316013281793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684020642537e0" y3="2.130260464190e0" z3="1.623778802513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911190498237e0" y3="2.866038391842e0" z3="-6.536191488058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376593873817e0" y3="-2.655177585132e-2" z3="5.321220339296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177715591347e0" y3="6.714775594832e-1" z3="4.122993643161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198998339891e0" y3="2.114646594128e0" z3="-1.848247172937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418094460514e0" y3="2.839441213228e0" z3="1.236629677827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877855488891e0" y3="-1.770458651614e-2" z3="1.313611038237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645044923009e0" y3="7.042360481927e-1" z3="-2.285184077980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626176496936e0" y3="2.129945182420e0" z3="1.465563294221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847801979698e0" y3="2.823409837646e0" z3="3.266785930880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229948389163e1" y3="-1.859271154178e-2" z3="2.397703954594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106775418997e1" y3="6.876462892131e-1" z3="2.502767709225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106494801589e1" y3="2.125657020569e0" z3="3.101928224316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226227485667e1" y3="2.850900186538e0" z3="2.457273641497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472302667314e1" y3="8.405587519337e-3" z3="2.866905741403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351077857593e1" y3="6.836792237898e-1" z3="1.427423884432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348696275129e1" y3="2.135321990752e0" z3="-7.777254340058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476202935603e1" y3="2.883482479336e0" z3="-4.798581022001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725384014766e1" y3="-7.881319277658e-3" z3="-2.177296971780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594629842359e1" y3="7.544718144294e-1" z3="-2.227803945877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599751513125e1" y3="2.162780985865e0" z3="1.161171548118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719323641407e1" y3="2.838579850861e0" z3="2.085262201530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968727342075e1" y3="2.717431413988e-2" z3="1.139315319997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846568406619e1" y3="7.375651992755e-1" z3="6.928877474678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841903229050e1" y3="2.117051524797e0" z3="1.410007543034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964320769214e1" y3="2.856489428259e0" z3="-1.038068739748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236007279108e-2" y3="4.257904159892e0" z3="2.223875472735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236999322399e0" y3="4.966945061920e0" z3="2.173646918253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227410202765e0" y3="6.403038577180e0" z3="2.541937665505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.294874418675e-5" y3="7.099480715949e0" z3="2.713274820833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490382422535e0" y3="4.273333263472e0" z3="3.269207365594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254299055862e0" y3="4.981102433676e0" z3="3.032332387905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239225612020e0" y3="6.381136571497e0" z3="3.070429084215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477875027290e0" y3="7.101825599007e0" z3="2.808038419079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937078797471e0" y3="4.283453281403e0" z3="2.398417836080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717782129681e0" y3="4.976849855421e0" z3="3.626627546918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729658969698e0" y3="6.401421144748e0" z3="3.061569747905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932401937527e0" y3="7.074326019208e0" z3="1.124567069619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392929498971e0" y3="4.236562475531e0" z3="2.300736850668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159738077662e0" y3="4.950554026685e0" z3="2.391767999517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168695203445e0" y3="6.384184449460e0" z3="1.811281507523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392754248813e0" y3="7.063906028250e0" z3="1.030114990504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843943181073e0" y3="4.243411924005e0" z3="3.640668088733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610127259004e0" y3="4.946391793711e0" z3="3.203458938907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611467606139e0" y3="6.368658127543e0" z3="2.376279030498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849005688186e0" y3="7.050788226321e0" z3="1.584579573211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229305315589e1" y3="4.252186085995e0" z3="3.008140597486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107343294405e1" y3="4.957645864012e0" z3="3.713168449128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105382049572e1" y3="6.387117171109e0" z3="2.947938041241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229781636451e1" y3="7.112645388444e0" z3="2.910296877566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474500191385e1" y3="4.310373353158e0" z3="2.183792895863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353752091777e1" y3="4.989864041751e0" z3="2.889452403590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353445290058e1" y3="6.396159546808e0" z3="3.542569911515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476186099857e1" y3="7.113785401751e0" z3="3.389065272246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721301638721e1" y3="4.276731199611e0" z3="1.852228408981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597420093536e1" y3="4.997969674333e0" z3="2.062042275804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596497392598e1" y3="6.402288801651e0" z3="2.243884481510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716224658804e1" y3="7.142539839386e0" z3="-9.641994254203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967185399110e1" y3="4.283076801918e0" z3="1.610448992655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842757063583e1" y3="4.950298881706e0" z3="1.619537922965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846460897621e1" y3="6.384842313841e0" z3="-1.184313781410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968557911126e1" y3="7.114446189673e0" z3="1.572269951799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.222691244663e-2" y3="8.497618852567e0" z3="1.606471678035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234643066564e0" y3="9.227587237833e0" z3="1.811585755472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229276519152e0" y3="1.065748484533e1" z3="1.773696836180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.246163227111e-2" y3="1.138530053330e1" z3="9.410930338282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446287916696e0" y3="8.478614792781e0" z3="1.994824366243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.210492087638e0" y3="9.184199151978e0" z3="-1.018279963379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248189146914e0" y3="1.067627362832e1" z3="-1.335995476324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498032170417e0" y3="1.137475673715e1" z3="1.869088801901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892631273320e0" y3="8.475559338744e0" z3="-2.715793056953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634073046342e0" y3="9.234087350271e0" z3="-1.096848548599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691621550539e0" y3="1.066669997202e1" z3="1.717443642009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921860806086e0" y3="1.135664526177e1" z3="2.628595031394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402696398380e0" y3="8.499957358523e0" z3="-1.697403500142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146939953688e0" y3="9.255386326681e0" z3="-2.822238882414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155786882483e0" y3="1.067392055397e1" z3="1.106994158382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371915907763e0" y3="1.133321644917e1" z3="2.327379367700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834176866092e0" y3="8.475124443749e0" z3="-1.617182006845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622318493677e0" y3="9.233715718918e0" z3="8.382546221489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620418852932e0" y3="1.062065789059e1" z3="1.704927842519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872450822817e0" y3="1.133247246518e1" z3="2.404264230038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232142516779e1" y3="8.474387158513e0" z3="8.484159169511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111314205155e1" y3="9.228997921818e0" z3="-2.232970456083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108904930805e1" y3="1.067242193045e1" z3="8.722078916180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229596387129e1" y3="1.136577004356e1" z3="1.630362355181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479582188930e1" y3="8.523231013709e0" z3="2.039407003352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356383933746e1" y3="9.164220922042e0" z3="-1.419016767043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352766839011e1" y3="1.069956096324e1" z3="-1.956348782891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477851376296e1" y3="1.138724731807e1" z3="3.613275853035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721497464026e1" y3="8.564435900327e0" z3="1.794819003605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598035777787e1" y3="9.256916364266e0" z3="1.793641883312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598406970952e1" y3="1.067518627369e1" z3="6.884493759815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722489926498e1" y3="1.133509493021e1" z3="1.220195246678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966640150438e1" y3="8.518680942705e0" z3="1.944224195654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842292427190e1" y3="9.236137581120e0" z3="2.166360514873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844345130115e1" y3="1.064873744561e1" z3="2.351954333787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966590550269e1" y3="1.138098164102e1" z3="2.441951731340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.586567742289e-3" y3="1.275028383895e1" z3="8.884325003184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211961914350e0" y3="1.349439146390e1" z3="2.247003379783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227060595767e0" y3="1.489649910199e1" z3="8.838887109374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.226502448193e-3" y3="1.561758576088e1" z3="-3.094327361361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482602986606e0" y3="1.276470530461e1" z3="2.459335717091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261882291759e0" y3="1.343156416939e1" z3="-1.435474058708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282279683062e0" y3="1.490970929771e1" z3="-2.510149323679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485832755480e0" y3="1.563270610931e1" z3="1.136381418122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917170899370e0" y3="1.277123183548e1" z3="3.705921918606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694610374214e0" y3="1.347150981159e1" z3="3.293454045898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691499982756e0" y3="1.490559148159e1" z3="2.767214247027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919347917268e0" y3="1.561142846717e1" z3="2.659764761317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388099431326e0" y3="1.275971800370e1" z3="3.500663235611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160044836769e0" y3="1.347762341665e1" z3="3.783946053329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162658996070e0" y3="1.488899581674e1" z3="3.134031374766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381305759043e0" y3="1.555897792502e1" z3="1.762148872308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844069179721e0" y3="1.273909269150e1" z3="3.277208032843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610979304245e0" y3="1.346278528569e1" z3="3.209946945099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.597554451069e0" y3="1.485739489488e1" z3="2.022872439412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.829886710122e0" y3="1.558952965834e1" z3="-1.429711613338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229076315440e1" y3="1.276080665239e1" z3="3.291351028000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106342353171e1" y3="1.342988913442e1" z3="3.004120585559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108483199073e1" y3="1.483948395135e1" z3="-5.097020806679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234304322175e1" y3="1.558226920379e1" z3="8.550518176894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473716673987e1" y3="1.278549540147e1" z3="1.664875945910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353538686896e1" y3="1.347746081723e1" z3="2.608199996479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352149196165e1" y3="1.491787608347e1" z3="2.207891569760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478000056638e1" y3="1.562995058229e1" z3="2.688785074413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726269865343e1" y3="1.276815079275e1" z3="-8.775842138187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598196090810e1" y3="1.351235906600e1" z3="-5.511424408200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600092275386e1" y3="1.494041659978e1" z3="2.535266125690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721306156708e1" y3="1.562889417757e1" z3="3.105397361668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967230717672e1" y3="1.278305350227e1" z3="2.890957387703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847803176155e1" y3="1.351662848934e1" z3="2.223793828492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845222692392e1" y3="1.490418796666e1" z3="2.745075613930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969028492651e1" y3="1.561296236305e1" z3="2.058942596576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.541934608600e-2" y3="1.708748731285e1" z3="-1.916541456877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222230249592e0" y3="1.776846804375e1" z3="1.179454827973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216645486617e0" y3="1.916324409006e1" z3="1.762063996454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.870910288605e-2" y3="1.985042225071e1" z3="1.409858209981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474843619119e0" y3="1.702867795361e1" z3="1.576172040252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266808364786e0" y3="1.776717771938e1" z3="5.612303092353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267605561172e0" y3="1.914299734072e1" z3="1.442693808378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509307216368e0" y3="1.984682682260e1" z3="2.075733947227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903389541228e0" y3="1.698907592272e1" z3="1.587714304146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701963070047e0" y3="1.772734766795e1" z3="2.223810938575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731424537674e0" y3="1.914259287260e1" z3="1.962520796142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947193522778e0" y3="1.985980732035e1" z3="1.484569949563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396821199037e0" y3="1.696795265197e1" z3="-2.128906902293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114550129954e0" y3="1.772049923921e1" z3="-1.856749447381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159611596126e0" y3="1.915679196410e1" z3="2.279797452699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377355357457e0" y3="1.983738138858e1" z3="4.631805478325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839039507355e0" y3="1.704138560645e1" z3="5.333473478730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620470004207e0" y3="1.773984969257e1" z3="-8.502318497634e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633849232162e0" y3="1.912999340879e1" z3="2.041837008129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865235395223e0" y3="1.983395081751e1" z3="1.036722621283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229643211783e1" y3="1.698946858730e1" z3="-2.512896194648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105801680861e1" y3="1.773046020710e1" z3="-7.447810099987e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109076507914e1" y3="1.912867620543e1" z3="8.211444605148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231598382160e1" y3="1.984969858702e1" z3="1.273507188487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478653579386e1" y3="1.703073473324e1" z3="1.585208390580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356438079866e1" y3="1.772836130801e1" z3="-2.357636010232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354416341291e1" y3="1.917562948607e1" z3="3.609894130481e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475115000105e1" y3="1.986990266017e1" z3="2.899064601930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722383606797e1" y3="1.705136529099e1" z3="2.923780851266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599154488137e1" y3="1.774676265879e1" z3="1.906948657241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600360863668e1" y3="1.916851641575e1" z3="3.604918122205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721683702280e1" y3="1.984763294248e1" z3="2.212052013401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969411992473e1" y3="1.704518660179e1" z3="1.945761022671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846034447306e1" y3="1.775767200528e1" z3="2.533179650379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844659637753e1" y3="1.916714125201e1" z3="1.626948510427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968572234842e1" y3="1.987940309884e1" z3="1.607973164061e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.269992004192e-2" y3="1.639661268232e1" z3="-1.515685598195e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.711930981726e0" y3="1.724437123478e1" z3="-1.462571126229e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299449168498e1" y3="1.731017406330e1" z3="-1.513181674666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.435756069088e0" y3="1.405962818548e1" z3="-1.468162822778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046151119144e1" y3="1.512658772963e1" z3="-1.339254145959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660490950047e1" y3="1.319497250084e1" z3="-1.343820598627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291516024630e0" y3="9.905919275350e0" z3="-1.388335719885e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.878415147901e0" y3="8.905075502015e0" z3="-1.499615313897e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353609918965e1" y3="9.899736497242e0" z3="-1.390467120506e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126406484416e0" y3="8.814868651591e0" z3="-1.459946510272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044929158375e1" y3="8.806460257838e0" z3="-1.445845078666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779294997953e1" y3="6.762712065122e0" z3="-1.354399859858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.863264758431e0" y3="2.534189139967e0" z3="-1.399893675009e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505472365199e0" y3="2.541225034821e0" z3="-1.370291930586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410891842396e1" y3="2.545428386313e0" z3="-1.324427985784e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298730342580e0" y3="1.482927848675e0" z3="-1.370843451743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.692241926779e0" y3="1.180708604244e0" z3="-1.561017894646e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661363249930e1" y3="4.001818428463e-1" z3="-1.475356320388e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0148,-.0254,.0731;-1.1851,.6915,.0559;-1.1736,2.132,-.1886;.0308,2.8868,.0939;2.5201,-.0094,.121;1.2832,.6753,-.1522;1.279,2.1851,-.0912;2.5035,2.8648,.2339;4.9539,.0011,.132;3.7101,.7113,.1316;3.684,2.1303,.1624;4.9112,2.866,-.0654;7.3766,-.0266,.0532;6.1777,.6715,.0412;6.199,2.1146,-.1848;7.4181,2.8394,.1237;9.8779,-.0177,.1314;8.645,.7042,-.2285;8.6262,2.1299,.1466;9.8478,2.8234,.3267;12.2995,-.0186,.2398;11.0678,.6876,.2503;11.0649,2.1257,.3102;12.2623,2.8509,.2457;14.723,.0084,.0287;13.5108,.6837,.1427;13.487,2.1353,-.0778;14.762,2.8835,-.048;17.2538,-.0079,-.2177;15.9463,.7545,-.2228;15.9975,2.1628,.1161;17.1932,2.8386,.2085;19.6873,.0272,.1139;18.4657,.7376,.0693;18.419,2.1171,.141;19.6432,2.8565,-.1038;.0124,4.2579,.2224;-1.237,4.9669,.2174;-1.2274,6.403,.2542;.0001,7.0995,.2713;2.4904,4.2733,.3269;1.2543,4.9811,.3032;1.2392,6.3811,.307;2.4779,7.1018,.2808;4.9371,4.2835,.2398;3.7178,4.9768,.3627;3.7297,6.4014,.3062;4.9324,7.0743,.1125;7.3929,4.2366,.2301;6.1597,4.9506,.2392;6.1687,6.3842,.1811;7.3928,7.0639,.103;9.8439,4.2434,.3641;8.6101,4.9464,.3203;8.6115,6.3687,.2376;9.849,7.0508,.1585;12.2931,4.2522,.3008;11.0734,4.9576,.3713;11.0538,6.3871,.2948;12.2978,7.1126,.291;14.745,4.3104,.2184;13.5375,4.9899,.2889;13.5345,6.3962,.3543;14.7619,7.1138,.3389;17.213,4.2767,.1852;15.9742,4.998,.2062;15.965,6.4023,.2244;17.1622,7.1425,-.0964;19.6719,4.2831,.161;18.4276,4.9503,.162;18.4646,6.3848,-.1184;19.6856,7.1144,.1572;-.0322,8.4976,.1606;-1.2346,9.2276,.1812;-1.2293,10.6575,.1774;-.0125,11.3853,.0941;2.4463,8.4786,.1995;1.2105,9.1842,-.1018;1.2482,10.6763,-.1336;2.498,11.3748,.1869;4.8926,8.4756,-.2716;3.6341,9.2341,-.1097;3.6916,10.6667,.1717;4.9219,11.3566,.2629;7.4027,8.5,-.1697;6.1469,9.2554,-.2822;6.1558,10.6739,.1107;7.3719,11.3332,.2327;9.8342,8.4751,-.1617;8.6223,9.2337,.0838;8.6204,10.6207,.1705;9.8725,11.3325,.2404;12.3214,8.4744,.0848;11.1131,9.229,-.2233;11.089,10.6724,.0872;12.296,11.3658,.163;14.7958,8.5232,.2039;13.5638,9.1642,-.1419;13.5277,10.6996,-.1956;14.7785,11.3872,.0361;17.215,8.5644,.1795;15.9804,9.2569,.1794;15.9841,10.6752,.0688;17.2249,11.3351,.122;19.6664,8.5187,.1944;18.4229,9.2361,.2166;18.4435,10.6487,.2352;19.6659,11.381,.2442;-.0076,12.7503,.0888;-1.212,13.4944,.2247;-1.2271,14.8965,.0884;-.0042,15.6176,-.3094;2.4826,12.7647,.2459;1.2619,13.4316,-.1435;1.2823,14.9097,-.251;2.4858,15.6327,.1136;4.9172,12.7712,.3706;3.6946,13.4715,.3293;3.6915,14.9056,.2767;4.9193,15.6114,.266;7.3881,12.7597,.3501;6.16,13.4776,.3784;6.1627,14.889,.3134;7.3813,15.559,.1762;9.8441,12.7391,.3277;8.611,13.4628,.321;8.5976,14.8574,.2023;9.8299,15.5895,-.143;12.2908,12.7608,.3291;11.0634,13.4299,.3004;11.0848,14.8395,-.051;12.343,15.5823,.0855;14.7372,12.7855,.1665;13.5354,13.4775,.2608;13.5215,14.9179,.2208;14.78,15.63,.2689;17.2627,12.7682,-.0878;15.982,13.5124,-.0551;16.0009,14.9404,.2535;17.2131,15.6289,.3105;19.6723,12.7831,.2891;18.478,13.5166,.2224;18.4522,14.9042,.2745;19.6903,15.613,.2059;.0154,17.0875,-.1917;-1.2222,17.7685,.1179;-1.2166,19.1632,.1762;.0287,19.8504,.141;2.4748,17.0287,.1576;1.2668,17.7672,.0561;1.2676,19.143,.1443;2.5093,19.8468,.2076;4.9034,16.9891,.1588;3.702,17.7273,.2224;3.7314,19.1426,.1963;4.9472,19.8598,.1485;7.3968,16.968,-.2129;6.1146,17.7205,-.1857;6.1596,19.1568,.0228;7.3774,19.8374,.0463;9.839,17.0414,.0533;8.6205,17.7398,-.0085;8.6338,19.13,.0204;9.8652,19.834,.1037;12.2964,16.9895,-.2513;11.058,17.7305,-.0074;11.0908,19.1287,.0821;12.316,19.8497,.1274;14.7865,17.0307,.1585;13.5644,17.7284,-.2358;13.5442,19.1756,.0036;14.7512,19.8699,.029;17.2238,17.0514,.2924;15.9915,17.7468,.1907;16.0036,19.1685,.036;17.2168,19.8476,.0221;19.6941,17.0452,.1946;18.4603,17.7577,.2533;18.4466,19.1671,.1627;19.6857,19.8794,.1608;-.0827,16.3966,-1.5157;6.7119,17.2444,-1.4626;12.9945,17.3102,-1.5132;1.4358,14.0596,-1.4682;10.4615,15.1266,-1.3393;16.6049,13.195,-1.3438;1.2915,9.9059,-1.3883;6.8784,8.9051,-1.4996;13.5361,9.8997,-1.3905;4.1264,8.8149,-1.4599;10.4493,8.8065,-1.4458;17.7929,6.7627,-1.3544;-1.8633,2.5342,-1.3999;5.5055,2.5412,-1.3703;14.1089,2.5454,-1.3244;1.2987,1.4829,-1.3708;8.6922,1.1807,-1.561;16.6136,.4002,-1.4754;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3650623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9834324</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1270491</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9705858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1313258</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2395406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3471339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0516705</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1674268</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3371904</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0617152</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1496441</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3397045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1956973</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1496428</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3364868</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2887394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1498585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3358426</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3066005</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1523592</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3351905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3123016</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1500111</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3347789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3231282</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1466995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3348285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3295424</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1461161</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3348754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3328881</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1461568</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3348617</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3346693</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1461233</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3349066</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3355486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1460806</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3348062</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3361065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1461091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3348562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3363807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1461111</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.334821</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.219570532837e-1 -7.248223550553e-2 1.141861045469e-2 -2.753196228581e-1 -8.088056255156e-2 -6.765092822166e-2 2.413535630370e-1 -2.590072135147e-1 -1.574836615427e-1 1.058713114897e-2 1.443611407953e-1 4.436584868064e-2 1.049765750293e-1 -6.469075646243e-1 1.626584366660e-1 -6.910507036107e-1 5.193837200415e-1 -2.215119108735e-1 -3.413289495927e-1 -2.879973455872e-1 4.568284808082e-2 5.715475643216e-1 -2.280470090493e-1 -2.632397951802e-3 -4.378053248072e-1 6.409575426455e-2 8.344091116569e-2 3.214776211832e-1 -2.607130682431e-2 -8.532401626360e-2 -6.796116285623e-2 2.494414172044e-1 -1.178454837242e-1 -2.150912054494e-1 -2.265212511389e-2 -5.624571713151e-2 4.005178139802e-2 5.808592978328e-2 -1.650185496571e-1 3.688796952070e-1 -8.294913418765e-3 6.071603303257e-2 1.995335925526e-1 -3.076709088948e-2 -6.647023602639e-2 -7.481908732348e-2 2.176259247309e-1 -1.281657847198e-2 2.479602340593e-1 -1.521526738731e-1 
2.229642482111e-2 -5.092163571435e-1 -1.496323041490e-1 -2.861935551908e-1 -6.928773779327e-2 9.377093106048e-2 -2.901826571309e-1 1.702299764020e-1 6.041717121280e-1 8.585394506635e-2 7.958095765986e-2 2.542147048749e-1 3.285230239625e-2 -2.619668097919e-1 -1.578033376156e-1 -2.703838919610e-2 1.082914423136e-1 9.541352579136e-2 -6.300518880952e-2 4.792976699151e-2 5.635138384641e-2 -1.220791290333e-2 -4.651959188698e-1 1.416554901477e-1 5.531957978104e-2 4.840088411289e-1 5.675540705881e-2 -5.778195798598e-3 -1.388301982270e-1 -3.936311495205e-1 1.506516125407e-1 -2.122539100973e-2 3.470728849717e-1 4.382637534704e-3 -5.518963562376e-1 7.966321017693e-1 -3.743434270286e-1 5.073209676960e-1 -2.718386309135e-1 -2.965210977134e-1 1.661933211538e-1 -2.705737499189e-2 -8.233893802534e-2 -1.690084187111e-1 -1.585497383379e-2 -1.394346703812e-1 8.331136177407e-1 -2.567090676135e-1 -2.990744750334e-2 -2.337940340677e-1 4.695952143075e-1 -1.373181176971e-2 1.456852274990e-1 -3.623119097167e-1 -1.401565538304e-1 
-1.917306052775e-1 2.159034813218e-1 -3.854853599294e-2 -2.169349231449e-2 -2.094609063110e-1 2.789800093632e-2 3.151048594656e-1 4.633511646128e-1 1.337353549973e-2 3.284466524010e-2 -5.659464820272e-1 2.132908029053e-1 -1.925115869153e-2 1.525540178226e-1 8.215156642777e-2 3.944669795299e-2 2.214853512915e-1 1.365413410871e-1 -6.472113453657e-2 2.395225883492e-1 6.507032746794e-2 1.271911205697e-1 -1.865518628336e-1 -1.074417841480e-2 -2.840403603673e-1 3.161008705166e-1 3.143549410234e-1 -1.069707279686e-1 -3.895088415233e-2 7.273469842119e-2 1.538503457806e-1 2.184394942413e-1 1.083908977066e-2 1.066446950747e-1 -3.355122797134e-1 -1.311428018241e-1 -8.617969972871e-2 -2.477370162154e-1 3.332500007817e-2 2.099364845505e-3 -3.496209527826e-1 3.139273897568e-2 -5.280285920232e-2 6.428261188084e-1 1.046468617936e-3 9.449360642009e-2 -3.276551646112e-1 7.250245736437e-2 -1.835101827671e-1 -3.997870846960e-2 -5.187939546494e-2 -3.307768688776e-2 -5.432550065780e-2 7.470073981367e-2 4.563813012979e-1 
4.391026565961e-1 7.820451844445e-2 -1.160641132684e-1 -4.826585434083e-1 -9.844295470943e-2 -1.646414892199e-1 2.606138145490e-1 1.168052229156e-1 -1.644152589456e-1 2.869066152834e-1 1.342577220547e-1 -2.508273534557e-1 2.093332056552e-1 3.761490348639e-2 2.509483080249e-1 -4.950633588728e-1 9.780030422666e-2 8.731404871589e-3 -4.439391002642e-2 -2.934186065473e-2 6.398795076006e-1 -9.308039965828e-2 8.908509316515e-2 -5.602535415336e-1 -4.329110615756e-2 1.017135212747e-1 -3.911122974233e-2 2.628738233485e-1 9.272409770841e-2 -2.451331386165e-2 -3.665862636596e-1 1.023969421493e-1 2.619741008337e-2 -8.575514766050e-3 6.761250826621e-2 3.567238041802e-2 4.465016482581e-2 1.024526195430e-1 -2.157611193819e-1 -1.932519477293e-1 8.725932681691e-2 4.534880571403e-1 -1.632301783573e-1 1.098417566075e-2 -3.975998598507e-1 -7.255997356671e-2 1.580819401499e-1 7.149313885044e-2 2.591750097229e-1 -1.835997733370e-1 -2.944634153623e-1 -1.632688349210e-1 -4.833521248595e-3 1.020694124060e-2 2.350459773589e-1 
-4.745153557644e-2 -1.954974648227e-1 -1.146666770607e-2 -4.070410597279e-2 5.083335168855e-1 -6.543244254135e-2 8.852711013324e-3 -2.859928394988e-1 5.508282250074e-1 8.437108250234e-2 -1.771196631605e-1 -9.111029420322e-1 -7.846751989237e-2 -3.739870753136e-1 -8.939740385573e-3 -2.867389814912e-1 4.363790774383e-1 2.433088347087e-1 2.697162362407e-1 -1.529609680776e-1 -3.882208414914e-1 -3.186986183883e-1 -1.350996787386e-1 -2.846562288252e-1 -6.349738814629e-3 -3.815715549546e-2 5.164821216222e-1 -1.360522160406e-1 6.570370002998e-1 -1.048376932886e-1 -4.336901424750e-1 1.728795699443e-1 1.012864119531e-1 -9.770827599899e-2 -1.009333491048e-1 -8.349719990052e-2 -1.279352199390e-2 2.918405744893e-1 -2.381081501199e-1 -1.162329855356e-1 1.550627489830e-1 2.026376335176e-1 -2.273007725399e-1 -1.362578344751e-1 -4.968237584534e-1 -8.942951812132e-2 6.949135253635e-2 4.251348231052e-1 3.854758366830e-2 -8.868551435073e-2 3.809900612077e-2 9.690082940885e-2 1.047777662366e-2 8.073589990521e-1 2.308331777315e-2 
2.391795199371e-1 -9.149259106138e-1 1.023127095620e-1 -9.562355653664e-1 8.817918320690e-2 1.640450948892e-2 -1.364673279182e-1 6.786990535084e-2 -1.225956438856e-2 1.486192070232e-1 1.212388338858e-1 -5.232795079511e-2 4.020798435740e-1 -6.573793315599e-1 -1.552549192642e-1 -5.126604216382e-1 -4.346452296182e-2 -1.307889043207e-1 -2.774111424496e-1 -1.150748474158e-1 -1.733312509582e-1 -2.057069980099e-1 -7.061787861403e-2 1.961321541590e-2 5.320316578812e-1 -4.152669183617e-2 6.963558636064e-2 -2.821844113372e-1 2.225926494538e-1 1.719641528352e-1 -5.822357135933e-1 9.184430601599e-2 -2.182784740768e-2 4.238462306219e-1 -4.116557774747e-1 -1.445380140364e-1 1.735589628636e-1 -4.625330787884e-2 1.240050028283e-1 5.741899452705e-1 -2.300227779150e-2 2.479923527449e-2 -6.086399135310e-1 -1.805257387005e-1 -3.540002864949e-2 6.784043761516e-1 -3.923459229658e-1 -4.286088213544e-2 -8.965762174234e-1 6.839482605005e-1 5.573632594024e-2 6.552701385586e-1 -1.350614571656e0 2.942272767461e-2 -1.862764474433e-1 
8.423307464278e-1 1.036269382441e-1 3.383268951064e-1 -9.050884486882e-2 -2.315840794921e-1 3.668341402997e-1 6.301364641930e-2 -4.742817468138e-2 -4.430550266446e-1 -4.326621064914e-1 3.310114751393e-2 7.612085897672e-1 -1.680182792066e-1 1.542729700175e-1 -9.564304817776e-2 8.159702261532e-1 -2.412715183355e-1 1.434669406730e-1 -8.340612037587e-1 -6.276920821593e-1 6.515482238951e-1 -7.397568756042e-1 1.018659779111e-1 3.918323436908e-1 -6.609647319394e-2 1.446658930136e-1 -3.457180432517e-1 3.280241853092e-1 3.202512135222e-2 -5.170686886837e-1 3.329412539836e-1 -1.081263223815e-1 1.279811823402e-1 -8.665755661592e-1 1.299526082211e-1 -4.478477231132e-1 -1.932578954536e-2 1.401671477645e-1 -6.026630416899e-2 -3.373079098723e-1 4.946436846770e-2 -2.770805503194e-1 -1.586296993476e-2 -1.037156150094e-1 6.151340524099e-1 -1.531310213856e-1 1.305811794949e-2 6.625069736701e-1 1.189319204513e-1 -1.934146535211e-1 -2.154647383955e-1 -5.763438214812e-2 5.969546258371e-2 -3.950690243747e-1 4.925698207338e-1 
-7.270975473147e-2 -9.946890393566e-1 9.263452265672e-2 5.566070195206e-1 5.788263269332e-1 -2.382527053653e-2 -8.720514735141e-2 -1.682353757874e-1 9.556327748425e-2 1.129058479830e-1 1.192587942148e0 1.095973704883e-1 3.143204572420e-1 -9.351507140926e-1 -2.637274542862e-1 -3.884043443339e-2 1.542643448576e-2 -2.195260684884e-2 -3.239467991994e-2 -3.045122950206e-1 2.695431472031e-1 2.243313081381e-1 7.361018355822e-1 -6.251964728936e-1 1.720144887510e-1 -2.131060163379e-1 4.140156439251e-1 -2.921941490272e-1 -6.442502054977e-2 3.983541151858e-1 -2.204428680953e-1 -3.955673517590e-1 4.212304477786e-1 -1.215156157139e-1 -9.679629966487e-2 -9.263386265963e-2 1.668577045355e-1 2.562969178765e-1 2.471817776986e-1 -2.652229213330e-1 2.043630172806e-1 9.381261257623e-1 -4.614593506734e-2 -3.442293264049e-1 -7.106887610584e-1 -2.368515013343e-2 4.091191876631e-1 5.354145557154e-1 -9.786993879310e-3 -3.023964929960e-1 -1.820174884292e-1 1.314866853290e-2 -1.798755550011e-1 -1.925122431179e-1 -3.881853241692e-1 
-4.726752117360e-1 -5.919300764599e-1 1.793401068083e-1 4.917583961828e-1 3.778190185957e-1 4.338420908224e-2 -3.784985001020e-1 5.109719915107e-1 7.724471070491e-2 -1.939577761591e-1 2.913674141484e-1 3.520576857981e-2 3.510927366726e-1 -2.440749877470e-1 4.229072389260e-2 1.977067926196e-1 3.967122493653e-2 7.011270289086e-2 1.465100271352e-1 3.017433419090e-1 -7.121938391187e-2 -2.287987413294e-1 1.209157983180e0 -2.451841102726e-2 6.153764178530e-1 -4.436419570416e-1 -4.522574300350e-2 -8.404545698612e-1 1.598819175069e-1 1.610654965586e-1 4.347256361742e-1 -9.674991177374e-2 -8.458467045637e-2 3.115154452705e-2 1.874065220207e-1 -2.347782374353e-3 8.913519240812e-2 -3.316481605392e-1 -2.394100880924e-1 -8.507360414100e-2 6.456172837906e-2 1.548401572688e-1 2.167557896299e-1 1.204837339184e-1 -1.016727776844e-1 3.085404182644e-1 3.962486377136e-1 -4.967571698107e-1 7.544942187789e-1 -4.545180275874e-1 2.007644755060e-1 -2.866360581649e-1 2.375312254575e-1 4.999153430371e-2 -1.279972326748e-1 
1.211882786277e-1 5.771954474385e-2 -4.044869998861e-1 -6.538956303087e-2 -1.784337316785e-1 -2.820480277320e-1 -4.513095384272e-1 4.714469161682e-2 -3.824783058655e-1 1.392955213297e-2 7.769612402288e-2 2.872733775255e-1 -4.013391406518e-1 -1.661772571739e-1 3.492173122077e-2 -3.373009570994e-1 -1.009280809445e-1 7.119399671174e-1 6.304334565206e-1 1.423106693445e-1 -3.088208822471e-1 -2.208164130062e-1 6.965721961106e-2 1.788154839574e-1 1.595263473298e-1 -1.107156556667e-1 8.222928641308e-2 -2.999568411996e-1 7.492988023099e-2 4.053497359610e-1 2.002838162433e-1 7.891718383634e-2 3.544090698177e-2 -3.271355858073e-1 1.469917653327e-1 -9.678079436883e-2 -7.164610790168e-1 1.845329878863e-1 -1.961017369162e-1 3.328357822374e-1 6.818608491341e-2 -1.533063637584e-1 -1.981429655140e-1 2.164167734577e-2 4.350239616429e-1 -2.051793195154e-1 1.157221189989e-1 -7.803545256671e-1 7.748278721572e-2 4.978046097418e-2 -2.383235429405e-2 2.507154187243e-1 8.520880394419e-2 -1.196763778721e-1 2.749861953597e-1 
2.719346111077e-1 -1.760647503109e-1 5.484224868524e-2 2.427556091870e-1 -3.339375181297e-1 2.777538525291e-1 5.859655894099e-1 -6.641685212860e-3 -1.639628668339e-1 -8.650197415526e-1 1.969475743220e-1 -1.937139022668e-2 3.772272240309e-1 -1.206516146855e-1 1.154132490265e-1 2.943507112482e-1 -2.003199442678e-1 6.262115603190e-2 1.936619920508e-1 -1.400295652516e-1 1.054130137022e-1 -2.488244756494e-1 -6.813554761763e-2 1.140847066638e-1 3.527928652671e-1 1.015790603769e-1 1.743593608106e-1 -1.116902654614e-1 7.783403206508e-2 -6.322570421093e-2 6.680591675280e-2 -9.562122379500e-3 1.166827462992e-2 -9.861557102811e-2 -4.199842970423e-2 9.245227686985e-2 -9.173414734304e-2 -9.817493540884e-2 -7.473457135235e-2 -3.433312416310e-1 5.018400998824e-2 -2.151655332315e-1 -1.047467094221e-1 -5.637353644797e-2 2.810225754438e-1 5.911231290627e-1 2.181738672434e-2 5.293403059362e-2 3.258668584362e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.377006624930e-3 2.573349792240e-2 -1.796300917844e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.350614571656e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.127526175792e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.350614571656e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018033904004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945473840444e-1 5.091294988057e-1 4.618455985523e-1 7.641344200790e-1 4.545892615088e-1 5.059725684934e-1 1.768854945752e-1 4.872253471179e-1 4.944456525306e-2 3.403834851555e-2 4.198480283092e-3 3.037372589892e-2 4.564921087718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017295311090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974894630297e-1 5.074781322866e-1 4.655352579175e-1 7.635571024086e-1 4.553009720829e-1 4.775803313526e-1 1.795290961141e-1 5.094287422904e-1 4.582762005255e-2 2.664644894628e-2 4.798598854656e-3 3.515500318091e-2 4.896854257291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986101017080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825095494600e-1 5.907082360924e-1 3.852555852870e-1 5.852328086361e-1 3.823810837720e-1 5.492969749074e-1 2.987354447300e-1 5.226388744919e-1 5.108121531642e-2 6.248154744128e-2 5.988385759572e-2 5.995093753353e-2 5.594490181630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034719073693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097702738587e-1 5.021979160571e-1 4.617166415910e-1 7.718775621458e-1 4.822570460915e-1 5.055280121515e-1 1.782160796024e-1 4.638613970861e-1 4.946289962327e-2 3.088751708499e-2 8.333400855065e-3 2.530271011921e-2 4.530761742598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010922095810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889668941932e-1 5.125803552981e-1 4.490216096782e-1 7.537048380388e-1 4.526658784687e-1 5.108950402067e-1 1.847187485570e-1 4.956431092977e-1 4.811912117521e-2 3.288322488160e-2 4.922947762674e-3 2.939621124822e-2 4.740411700415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984426053541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971881042610e-1 5.832604379659e-1 3.931945353793e-1 5.956847407881e-1 3.923113576921e-1 4.961938935177e-1 2.867838222516e-1 5.598576637266e-1 5.591933353872e-2 5.644585842600e-2 5.736346034597e-2 6.038246214275e-2 4.984038350479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984002915965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903868857896e-1 5.872279089101e-1 3.927399694726e-1 5.799978139827e-1 3.819279547135e-1 5.066821428472e-1 2.912097637943e-1 5.676940150619e-1 5.335852334222e-2 5.140695143847e-2 6.632680220778e-2 6.539082964325e-2 4.965335476179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020682789537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843085344277e-1 5.136323500130e-1 4.548442117433e-1 7.664278998590e-1 4.600710445005e-1 5.035362662162e-1 1.863958830654e-1 4.880237066141e-1 4.810016595365e-2 3.247838869103e-2 5.655627965353e-3 2.960308258637e-2 4.760562790116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990405191856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739901790630e-1 5.204356464078e-1 4.498979792745e-1 7.550745735849e-1 4.303909651479e-1 5.040429778004e-1 1.786628917839e-1 5.137089790263e-1 4.789172668955e-2 3.254000022943e-2 2.465734624637e-3 3.440142014696e-2 4.690211807671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996727733864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730199590855e-1 5.219891247659e-1 4.390020001141e-1 7.474962078330e-1 4.505136012631e-1 5.084793829258e-1 1.830156454897e-1 5.053708278040e-1 4.686615349734e-2 3.439556920685e-2 3.072278880881e-3 3.493823179154e-2 4.856875120671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002401458266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923301362775e-1 5.140255025541e-1 4.349987451176e-1 7.403855276666e-1 4.736322394211e-1 5.144655773134e-1 1.822922924541e-1 4.843939023787e-1 4.667444099811e-2 3.515361894928e-2 6.143523747190e-3 2.887398390341e-2 4.903196748461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976654234288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928855392757e-1 5.860086327933e-1 3.906583600815e-1 5.777450884989e-1 3.884952272064e-1 5.502952850449e-1 2.880424960966e-1 5.266558280214e-1 4.943616322312e-2 5.842171966237e-2 6.477832737165e-2 5.125088445807e-2 5.198068255371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015938479975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081915145415e-1 5.120376945385e-1 4.597476635046e-1 7.514241376715e-1 4.742725861268e-1 5.019413701597e-1 1.643781717531e-1 4.840424384439e-1 4.706753110431e-2 3.257976625256e-2 5.233417488250e-3 2.771235134912e-2 4.730983704077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017361096130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925173283978e-1 5.099727055594e-1 4.566954170249e-1 7.485723114921e-1 4.520445583747e-1 4.853559044887e-1 1.899319392836e-1 5.190775023373e-1 4.530441207704e-2 2.609494153049e-2 4.752745087770e-3 3.621515895536e-2 5.082617152133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985695281302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845045221959e-1 5.905361232800e-1 3.808923931338e-1 5.862291138422e-1 3.807184994544e-1 5.514810233113e-1 3.010925999418e-1 5.198931039785e-1 5.166414564323e-2 6.294061689767e-2 5.867037105066e-2 6.059722256288e-2 5.647554600979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029742723823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067961552888e-1 5.002386427635e-1 4.415625014727e-1 7.598585697680e-1 4.705165464102e-1 5.095575570345e-1 1.945916501274e-1 4.812955474771e-1 4.824689091025e-2 3.434076472040e-2 7.451331921671e-3 2.703856258324e-2 4.824800334509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007102600543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015227839200e-1 5.147208612159e-1 4.515616349247e-1 7.398244755390e-1 4.753361177020e-1 5.057164541092e-1 1.725175106239e-1 4.854937610617e-1 4.568942958849e-2 3.294738981522e-2 7.268625047022e-3 2.676157108111e-2 4.774198591464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992346644245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.402144208724e-1 6.167452055709e-1 3.880661943641e-1 5.556466794972e-1 3.717489972171e-1 5.138413451646e-1 3.333798534296e-1 5.422077555977e-1 5.399232379200e-2 7.355631000814e-2 7.913123546439e-2 7.818187425257e-2 4.563444901428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947337156123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.607445671372e-1 5.620323051037e-1 4.705613243654e-1 6.095047775237e-1 4.262405035686e-1 4.950940715651e-1 2.025261466836e-1 5.350013218923e-1 4.827168229676e-2 2.665292886021e-2 2.476995095842e-2 4.079591368735e-2 4.514166248085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005347623855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822107517756e-1 5.137400190197e-1 4.437192762393e-1 7.575030266707e-1 4.428051334569e-1 5.074498290332e-1 1.882874549881e-1 5.045027167864e-1 4.845030087312e-2 3.278688866159e-2 4.582647233891e-3 3.141625407316e-2 4.789332504384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995884385803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709732401569e-1 5.223832001500e-1 4.451121427425e-1 7.513574703642e-1 4.398604909943e-1 5.111340842647e-1 1.787825803539e-1 5.101218864110e-1 4.835555908775e-2 3.264820002258e-2 1.953958436153e-3 3.605197416048e-2 4.714959865889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000327209834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781140159067e-1 5.174487023956e-1 4.402017909985e-1 7.563703884103e-1 4.475238059340e-1 5.018735379342e-1 1.838725273795e-1 5.093634483700e-1 4.569603747797e-2 3.246749387329e-2 2.728055808505e-3 3.484890133733e-2 4.981850400829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987995162937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746170474653e-1 5.227858451535e-1 4.392689195332e-1 7.361984537761e-1 4.453837981323e-1 5.093352676546e-1 1.810980152200e-1 5.119210993463e-1 4.607047325913e-2 3.467844539414e-2 2.368052076001e-3 3.565099697305e-2 4.861874895339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015229747070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919926192480e-1 5.099482621723e-1 4.403191128396e-1 7.624316541156e-1 4.697463421113e-1 5.123779916013e-1 1.830096772867e-1 4.847316808491e-1 4.733782644904e-2 3.264106287093e-2 5.636159309102e-3 2.725566755823e-2 4.780169065876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015240195610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979798364592e-1 5.077117213980e-1 4.459243252176e-1 7.532818241488e-1 4.645581658029e-1 5.065182508731e-1 1.843608148360e-1 4.913143429747e-1 4.776358616602e-2 3.453228449742e-2 5.557583581657e-3 2.810565923552e-2 4.763180041945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022343444021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983878891726e-1 5.066240063665e-1 4.680610788555e-1 7.737745693210e-1 4.536713859995e-1 4.736531942866e-1 1.769076719686e-1 5.102038929055e-1 4.598352841662e-2 2.584931716014e-2 4.604317343040e-3 3.539431114511e-2 4.922828108014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989883290365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904946635632e-1 5.873979134039e-1 3.892392818619e-1 5.809715719789e-1 3.998306633930e-1 5.451369107801e-1 2.927866131940e-1 5.191299603997e-1 4.952115724204e-2 6.178850346695e-2 6.210187897506e-2 5.705936743722e-2 5.442480466877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980694948877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847748831476e-1 5.931591063790e-1 3.823511673837e-1 5.866717526096e-1 3.827133603858e-1 5.534231193915e-1 2.813749791405e-1 5.336072847513e-1 5.063367330479e-2 5.882432777448e-2 6.134441019071e-2 5.872564708212e-2 5.309123733604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970507176457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857854212511e-1 5.882680353847e-1 3.761082815817e-1 5.856689245403e-1 3.924393529690e-1 5.561204714880e-1 2.911589300631e-1 5.167145723005e-1 5.068785456741e-2 6.052517101800e-2 6.121130030606e-2 5.292964314936e-2 5.288921783776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980850531968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928539397221e-1 5.853000292026e-1 3.968047771044e-1 5.748832503483e-1 3.893525759146e-1 5.394121654286e-1 3.009471685086e-1 5.166648449694e-1 5.147271183874e-2 6.067746911912e-2 6.299470237659e-2 5.715924273217e-2 5.232765470284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035643154038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.055118549014e-1 5.056186425414e-1 4.757600204146e-1 7.712801253929e-1 4.712085959372e-1 4.713488067638e-1 1.761749787845e-1 4.976248034396e-1 4.677558650887e-2 2.681341690881e-2 8.500985477134e-3 3.021831912591e-2 4.880701784189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997012461482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714426605826e-1 5.206456318289e-1 4.443706910868e-1 7.503528446754e-1 4.472306285428e-1 5.001058054289e-1 1.856138137885e-1 5.077718197235e-1 4.679334592220e-2 3.469655564181e-2 2.031979605320e-3 3.767262474993e-2 4.828405990498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996796379383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759066150614e-1 5.193492322165e-1 4.501324409859e-1 7.520430624629e-1 4.303121060438e-1 5.041981562245e-1 1.797950165855e-1 5.172304025036e-1 4.753783680418e-2 3.422493550646e-2 2.262663867880e-3 3.604804153591e-2 4.775586958458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012484353502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855151638886e-1 5.144170825925e-1 4.420987513039e-1 7.444987178741e-1 4.697939093644e-1 5.151026404950e-1 1.925196851094e-1 4.827378661932e-1 4.948623132248e-2 3.500503927054e-2 6.280804098973e-3 2.896161939405e-2 4.606684259532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011151566326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899163401858e-1 5.123440144314e-1 4.485605788363e-1 7.597767429901e-1 4.655069373161e-1 5.101474072310e-1 1.832012164594e-1 4.792529989277e-1 4.928552500644e-2 3.368728292861e-2 5.602602573337e-3 2.816650213189e-2 4.570341730810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974710668693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883914859990e-1 5.895908574489e-1 3.803479638503e-1 5.771118017971e-1 3.849971162467e-1 5.539927763322e-1 2.888250748140e-1 5.323386417872e-1 5.000941657448e-2 5.971586305978e-2 6.523437049062e-2 5.218433942692e-2 5.197096086565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998762059613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791896321605e-1 5.170643894297e-1 4.550232007562e-1 7.541471466345e-1 4.410366609174e-1 5.045707981213e-1 1.820447194145e-1 4.996064772178e-1 4.912049588475e-2 3.665001562851e-2 2.578788401742e-3 3.245811670751e-2 4.527161833808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999640316020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794572321200e-1 5.163956533440e-1 4.456481478789e-1 7.651443791443e-1 4.476421422766e-1 4.988789461930e-1 1.762243425007e-1 5.064907130027e-1 4.651838916407e-2 3.260479318918e-2 2.454613552239e-3 3.453137584320e-2 4.764958781091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995433236377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771467076262e-1 5.192757454957e-1 4.406039501428e-1 7.540346396237e-1 4.469782179901e-1 5.060852628881e-1 1.759980739647e-1 5.094382414296e-1 4.647663321433e-2 3.477366557805e-2 1.701599556621e-3 3.446292768769e-2 4.845757117890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999077128188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795415610961e-1 5.173625338466e-1 4.502556727833e-1 7.614185045999e-1 4.369281144102e-1 5.040961755041e-1 1.757024139085e-1 5.093902375210e-1 4.812593297317e-2 3.514701024829e-2 1.907971575793e-3 3.248078177547e-2 4.672021794588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996800092132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798058719186e-1 5.183363974975e-1 4.463884215150e-1 7.548033411839e-1 4.437353280950e-1 5.050766783549e-1 1.725804860758e-1 5.090185128343e-1 4.705259591258e-2 3.670297533414e-2 1.791192653154e-3 3.377261149572e-2 4.773567926111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996002800903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831702318542e-1 5.158063731726e-1 4.458828965032e-1 7.648784806447e-1 4.463934761316e-1 5.092174828066e-1 1.676537156240e-1 4.996960341017e-1 4.828174999354e-2 3.476558124837e-2 1.812410213512e-3 3.262664892631e-2 4.581771968318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994265578988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833401897662e-1 5.170104470238e-1 4.448599054194e-1 7.585595947896e-1 4.473373548009e-1 5.108723526900e-1 1.672500868466e-1 5.002864306348e-1 4.862218240461e-2 3.595735523499e-2 1.640357505121e-3 3.266507820779e-2 4.586424366414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991307021994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762392588392e-1 5.192462015881e-1 4.478905393242e-1 7.397991692574e-1 4.375601765763e-1 5.092482149606e-1 1.892931398748e-1 5.054104820548e-1 4.922336626499e-2 3.576774537680e-2 2.610921069686e-3 3.274006257212e-2 4.627774423524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010653841304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909220107164e-1 5.115586647018e-1 4.711796815567e-1 7.479754592400e-1 4.381412828603e-1 4.756405591672e-1 1.877572396760e-1 5.246592244588e-1 4.628292226163e-2 2.586396843332e-2 5.965130368964e-3 3.583883645519e-2 4.886886140826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999166550311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779838971481e-1 5.176973889533e-1 4.454850079779e-1 7.651343177147e-1 4.460988878079e-1 5.023571910594e-1 1.748935180422e-1 5.048034165577e-1 4.711838548200e-2 3.338131645404e-2 1.879541842686e-3 3.489250699003e-2 4.744117428110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994735398625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773787073548e-1 5.194802508672e-1 4.497541262819e-1 7.502876809701e-1 4.447333193005e-1 4.986657733206e-1 1.816542604949e-1 5.088093397973e-1 4.692245128095e-2 3.273986573357e-2 3.343136589172e-3 3.345519706566e-2 4.751128956848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017016873371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954540261816e-1 5.070775459801e-1 4.861527814882e-1 7.470355660288e-1 4.446788531198e-1 4.615751947318e-1 1.948258636035e-1 5.181168090665e-1 4.581632353421e-2 2.560346100719e-2 7.615802828607e-3 3.513335174051e-2 4.793129406050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990708178151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727695760588e-1 5.209139902819e-1 4.417725189739e-1 7.474773190825e-1 4.369488623271e-1 5.114895067349e-1 1.819617823541e-1 5.108068893860e-1 4.795544275924e-2 3.589394658666e-2 2.840084043487e-3 3.305520001679e-2 4.682305954515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992969318174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777032987698e-1 5.200323676637e-1 4.459714653000e-1 7.518467560162e-1 4.423215473974e-1 5.013933868354e-1 1.773907578392e-1 5.125914664024e-1 4.711765431675e-2 3.198742055774e-2 2.463942229273e-3 3.394217897718e-2 4.820707586877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995294463953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788022880066e-1 5.189908456277e-1 4.509910888453e-1 7.541234051312e-1 4.421667898272e-1 4.978841609253e-1 1.754994436604e-1 5.101254821390e-1 4.690477900606e-2 3.203499405037e-2 2.403145779258e-3 3.766333477515e-2 4.770470617919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026214320932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038639853205e-1 5.011494651618e-1 4.743049843088e-1 7.788044312749e-1 4.512874599788e-1 4.696205021582e-1 1.756952598695e-1 5.099028836907e-1 4.583167110004e-2 2.650737829088e-2 5.736654212791e-3 3.528584890852e-2 4.822379665624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992497490490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838913410896e-1 5.159417506534e-1 4.435177142431e-1 7.605372782734e-1 4.449114887216e-1 5.067273499821e-1 1.718404183251e-1 5.039868575932e-1 4.681090418403e-2 3.389665705011e-2 1.747336832576e-3 3.160432826052e-2 4.708406528163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995122977093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808747130204e-1 5.163602332877e-1 4.416919000208e-1 7.632253381462e-1 4.428841113028e-1 5.041929535185e-1 1.752406327005e-1 5.091989931155e-1 4.702413457626e-2 3.216432318367e-2 2.044383187381e-3 3.258611860448e-2 4.763514242894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000392162241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817485816325e-1 5.168537209052e-1 4.550775426254e-1 7.534692119382e-1 4.438759309438e-1 4.989760317241e-1 1.740853578257e-1 5.079153549130e-1 4.771973186964e-2 3.356257871636e-2 2.388988202301e-3 3.757675564326e-2 4.714237530126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021556027192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973481376158e-1 5.062934301218e-1 4.773027725041e-1 7.560474575149e-1 4.475732203682e-1 4.690983037065e-1 1.886695057919e-1 5.177567951658e-1 4.533567040663e-2 2.542349876659e-2 6.232625337908e-3 3.580316480845e-2 4.867144508380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994431289841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802988329677e-1 5.184463565866e-1 4.487410664362e-1 7.513775347254e-1 4.457646678439e-1 5.072045450975e-1 1.751321944810e-1 5.022489293683e-1 4.853943732003e-2 3.523242432220e-2 2.724157037211e-3 3.238310429924e-2 4.633803935552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994101291962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830746013279e-1 5.166653580930e-1 4.445572186492e-1 7.611278117477e-1 4.450847518721e-1 5.022874899136e-1 1.698740599284e-1 5.096313627324e-1 4.651355965803e-2 3.230075573742e-2 1.842867167436e-3 3.295200138423e-2 4.818945375021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993053548122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770254483552e-1 5.195811642014e-1 4.483597429891e-1 7.521717010534e-1 4.426107365735e-1 4.998475141318e-1 1.783860057737e-1 5.104522722624e-1 4.727442856740e-2 3.289601687992e-2 2.912184133509e-3 3.415127681797e-2 4.738505638266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995174056534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766110717938e-1 5.183880807340e-1 4.520703177602e-1 7.503221665964e-1 4.431131607532e-1 5.019070033706e-1 1.849916842242e-1 5.010463278395e-1 4.884049555292e-2 3.595879268550e-2 3.167066202090e-3 3.310892460949e-2 4.564896441193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008074329078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866724946724e-1 5.132507686439e-1 4.590363489314e-1 7.585199004876e-1 4.408727635916e-1 4.811445811093e-1 1.834640230837e-1 5.232539149275e-1 4.618017040007e-2 2.642708905503e-2 5.144483798532e-3 3.507762730240e-2 4.903016307510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998863870447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735910208429e-1 5.200224706394e-1 4.425218292058e-1 7.505432271460e-1 4.486084650797e-1 5.111246084408e-1 1.817133801360e-1 5.046304764646e-1 4.820114522657e-2 3.427754480701e-2 2.551645442377e-3 3.440100394318e-2 4.667705307293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994998518629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804313048209e-1 5.177149389572e-1 4.429705635576e-1 7.624732455310e-1 4.477807928210e-1 5.098181522863e-1 1.710553373866e-1 5.001760091645e-1 4.830203338112e-2 3.416607301859e-2 1.757310338116e-3 3.203921983435e-2 4.631353753208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001432920209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768417866545e-1 5.193517939074e-1 4.440765185190e-1 7.622638554085e-1 4.477726656480e-1 5.014304169407e-1 1.780800099402e-1 5.039219689405e-1 4.684862311104e-2 3.728056331801e-2 2.073258472859e-3 3.352717682630e-2 4.796428252198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000852345432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825337231832e-1 5.160788655678e-1 4.479008191781e-1 7.578638806990e-1 4.497470636648e-1 4.979942563521e-1 1.746163713961e-1 5.070732074502e-1 4.649175492558e-2 3.370507073029e-2 2.303983585272e-3 3.654687408607e-2 4.799647461357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994969492616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774675090251e-1 5.188164433919e-1 4.449006366240e-1 7.550237570369e-1 4.389298212440e-1 5.069293437930e-1 1.788651895896e-1 5.070557751495e-1 4.820211816360e-2 3.408945732944e-2 2.317988602300e-3 3.569994689235e-2 4.667150577384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011317941815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936435983738e-1 5.100599472340e-1 4.345946762961e-1 7.519315185089e-1 4.721130107969e-1 5.160992198966e-1 1.881289012694e-1 4.825441737185e-1 4.783597971329e-2 3.431679559764e-2 5.916902508670e-3 2.687046881803e-2 4.726274908354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984241771633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886025828093e-1 5.870502298167e-1 3.853676342638e-1 5.768834231047e-1 3.974540434401e-1 5.511125021362e-1 2.981946428288e-1 5.166508948879e-1 5.063088040623e-2 6.130434936552e-2 6.447152769834e-2 5.352253032368e-2 5.299653055199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014296408287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884486755302e-1 5.128421054308e-1 4.657860558998e-1 7.567888779054e-1 4.425182171775e-1 4.798292500693e-1 1.834726574251e-1 5.192091339382e-1 4.641370431403e-2 2.588487609756e-2 5.018493907915e-3 3.904905270914e-2 4.903530788161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017944847075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940484284775e-1 5.098913556105e-1 4.793707571998e-1 7.682278389343e-1 4.368202494468e-1 4.663942174749e-1 1.759454476274e-1 5.228695086502e-1 4.602591331454e-2 2.595939715648e-2 4.588886179050e-3 3.874717377082e-2 4.905567323237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979517191307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937856858389e-1 5.843488650647e-1 3.912491082633e-1 5.877050561322e-1 3.878793490502e-1 5.424955529785e-1 2.925485683642e-1 5.192737821963e-1 5.094712778074e-2 5.926462484659e-2 6.086719559930e-2 5.538047301333e-2 5.377180217914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016785637948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917122129090e-1 5.101192632581e-1 4.389570969444e-1 7.590076436750e-1 4.680271193957e-1 5.134643392452e-1 1.868786200346e-1 4.872816378469e-1 4.766206544232e-2 3.308677454762e-2 5.234826222029e-3 2.780563208718e-2 4.754840634037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008835496031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912377342473e-1 5.095443643490e-1 4.565648884849e-1 7.623545130059e-1 4.419939379153e-1 5.045798594459e-1 1.810887191069e-1 4.989811376917e-1 4.902254019393e-2 3.232267006942e-2 5.249293668868e-3 2.936514158076e-2 4.653069627075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998219882473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724574658240e-1 5.214185578306e-1 4.331352398720e-1 7.515137006274e-1 4.525220349219e-1 5.131319293049e-1 1.794889204193e-1 5.086315389680e-1 4.667043313199e-2 3.456259838304e-2 2.222582559401e-3 3.352978091541e-2 4.893509971475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992587040803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815713881229e-1 5.170405732310e-1 4.352067692380e-1 7.637066578906e-1 4.578062139145e-1 5.069407251001e-1 1.704726664057e-1 4.974180234111e-1 4.595663038915e-2 3.389701690224e-2 2.522514333680e-3 3.214276566430e-2 4.790509619966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017601601009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931152795760e-1 5.101483890933e-1 4.626453861857e-1 7.542444228011e-1 4.447603692898e-1 5.132732514107e-1 1.833183959153e-1 4.911572477545e-1 5.099098730951e-2 3.514346124529e-2 4.368002553836e-3 2.866249044824e-2 4.577391742543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036444278111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016285650403e-1 5.126678454453e-1 4.709727819214e-1 7.667339225842e-1 5.008015931031e-1 4.994460954295e-1 1.693572800723e-1 4.523043332184e-1 4.980970882827e-2 3.095792869964e-2 1.071854398407e-2 2.492637668819e-2 4.611930309677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982204860190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891997970203e-1 5.882853667897e-1 3.870946655787e-1 5.678309898518e-1 4.033425842672e-1 5.183221222707e-1 2.924927380479e-1 5.521979796611e-1 5.368726198753e-2 5.338054646047e-2 6.338234741981e-2 6.362939385151e-2 4.935906698366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983242850738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018935961835e-1 5.834886568851e-1 3.967017174650e-1 5.832221793544e-1 4.028108529825e-1 5.066623820050e-1 2.866502293682e-1 5.451575515844e-1 5.523786860445e-2 5.562252414734e-2 5.791410708596e-2 5.980053624931e-2 4.808064882297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022826230116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959306945015e-1 5.090064452444e-1 4.616962759394e-1 7.507442677775e-1 4.595475975038e-1 5.058665474686e-1 1.867476904886e-1 4.871909674136e-1 4.982059451354e-2 3.465780080313e-2 5.147407276921e-3 2.974098725075e-2 4.672895393392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985862178002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942751412689e-1 5.845690365579e-1 3.903796582281e-1 5.944716416351e-1 3.772228027233e-1 5.439146611278e-1 2.951668967642e-1 5.231685068629e-1 5.324804142745e-2 5.821515152630e-2 5.653688525752e-2 5.988710118924e-2 5.480665343371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961478887094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855057934101e-1 5.941146707786e-1 3.814477901867e-1 5.469364704949e-1 4.113006177641e-1 5.509905904571e-1 2.951954036205e-1 5.183569609288e-1 4.698276845561e-2 6.100222889369e-2 6.676443674830e-2 5.004561795373e-2 5.283553740191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022696265770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985632677732e-1 5.054872461114e-1 4.671027529357e-1 7.687086064200e-1 4.545224509217e-1 4.752888831170e-1 1.817874598596e-1 5.078702346361e-1 4.590285456709e-2 2.682598872187e-2 5.714736834107e-3 3.564339314023e-2 4.927839073215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991926080587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754888756018e-1 5.193055170608e-1 4.539053633909e-1 7.523480272644e-1 4.387895859439e-1 4.983662728077e-1 1.807745827166e-1 5.076304361874e-1 4.780409404905e-2 3.151047179598e-2 3.004284973652e-3 3.641904272799e-2 4.657952606626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976497199060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843704304540e-1 5.939873784292e-1 3.840227697047e-1 5.653051348926e-1 4.068796586149e-1 5.500553538148e-1 2.875866194631e-1 5.243239005154e-1 4.738773375186e-2 6.104550678258e-2 6.597568643700e-2 5.173505886303e-2 5.382196733679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987707304130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025454341533e-1 5.824890956607e-1 3.975852243996e-1 5.944574445261e-1 3.917050253668e-1 5.356187697706e-1 2.869511549581e-1 5.191449032199e-1 5.085751168876e-2 5.725436729267e-2 5.734777258646e-2 5.755308355917e-2 5.419751694783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018052594969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987356430018e-1 5.050316676650e-1 4.918581082437e-1 7.559181498665e-1 4.465067762296e-1 4.511366458427e-1 1.906528238547e-1 5.174026404087e-1 4.492208358924e-2 2.477409576923e-2 7.306785840359e-3 3.573038800925e-2 4.807678664820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997124763814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810085349088e-1 5.175491951960e-1 4.513017897813e-1 7.518559360907e-1 4.441610809184e-1 4.975135272789e-1 1.796559096070e-1 5.098220405683e-1 4.683814552870e-2 3.210179610621e-2 3.060223410418e-3 3.458106071556e-2 4.767552370329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980139340542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856001875503e-1 5.909061689160e-1 3.878835861278e-1 5.739609823190e-1 3.902080329769e-1 5.487405056001e-1 2.948595347603e-1 5.255881744290e-1 4.932739823968e-2 6.003385156719e-2 6.541586980877e-2 5.445038132037e-2 5.316466692665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027428332968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064499735128e-1 5.076692493456e-1 4.450426089226e-1 7.715952734942e-1 5.066947350697e-1 5.091123769060e-1 1.705536132175e-1 4.516656750456e-1 4.824839152548e-2 3.093378913009e-2 9.598556677313e-3 2.348075106718e-2 4.638333905394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992308188014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846630908352e-1 5.152339229424e-1 4.590038548390e-1 7.486678818358e-1 4.387165851203e-1 4.982332803211e-1 1.835932968928e-1 4.993666946285e-1 4.882286576775e-2 3.467978622947e-2 3.429445167866e-3 3.265216582739e-2 4.524531760639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991204258675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722861658053e-1 5.216566939186e-1 4.472779916219e-1 7.469082307128e-1 4.394978894234e-1 5.063090060681e-1 1.823018313031e-1 5.100783296026e-1 4.791140691756e-2 3.320637728214e-2 2.992923910342e-3 3.386620722166e-2 4.691120488734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032937468768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150230256112e-1 5.007250617032e-1 4.626164443443e-1 7.572675786771e-1 4.838277457449e-1 5.028599390539e-1 1.858700447848e-1 4.646140481590e-1 4.907091235171e-2 2.954004837219e-2 1.013830374468e-2 2.590978387856e-2 4.547453234193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984182376892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901592940659e-1 5.852844042102e-1 3.942785904761e-1 5.821607576557e-1 3.938586162340e-1 5.368046867464e-1 3.011645380929e-1 5.145582662046e-1 4.994477489451e-2 6.162283179951e-2 6.088719445049e-2 5.795812395535e-2 5.550029810620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019532229171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985689028474e-1 5.062646228925e-1 4.751504877036e-1 7.529173705934e-1 4.507826993090e-1 4.672950991559e-1 1.906735399419e-1 5.151391095048e-1 4.528512079327e-2 2.581280498219e-2 6.181960004338e-3 3.621501623239e-2 4.924549520979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018716437674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919901483479e-1 5.088099197102e-1 4.647005340797e-1 7.542148267412e-1 4.494269197624e-1 4.968432395426e-1 1.945163062622e-1 4.950396422405e-1 4.866720950448e-2 3.106286607942e-2 6.590308141421e-3 3.110928117628e-2 4.574523608591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017296614620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843153822406e-1 5.119217746240e-1 4.568859644971e-1 7.637805894575e-1 4.494608493967e-1 4.990205927821e-1 1.915265257117e-1 4.964809211739e-1 4.822371786238e-2 3.189062049870e-2 6.215062921735e-3 3.082575999186e-2 4.674885346182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990699265203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946152261323e-1 5.836222715360e-1 3.906339300559e-1 5.849288260623e-1 3.908649764083e-1 4.918735866073e-1 2.960297932553e-1 5.700474951713e-1 5.351482160265e-2 5.003369163589e-2 6.682214281585e-2 6.638745844964e-2 5.132504547061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994990495176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965625482750e-1 5.817272694616e-1 3.904132966347e-1 5.925471008368e-1 4.015129936386e-1 4.869100826576e-1 2.999452109839e-1 5.589250217121e-1 5.604127322518e-2 5.446653429514e-2 6.117287881941e-2 6.385695486897e-2 5.090932976716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003983313910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904932215539e-1 5.119044962656e-1 4.538863245342e-1 7.457428588798e-1 4.389675164096e-1 5.050127761515e-1 1.928464675233e-1 5.002433886915e-1 4.873603523637e-2 3.312906208138e-2 5.814183971603e-3 3.074554894656e-2 4.646143366472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016601600090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889922758210e-1 5.118857542825e-1 4.678501503711e-1 7.608147092659e-1 4.425958174207e-1 4.785469657163e-1 1.836360439594e-1 5.200011893596e-1 4.637067089244e-2 2.608516107599e-2 5.053529207272e-3 3.593718151948e-2 4.883215119835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995535423389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722456879323e-1 5.223888014298e-1 4.327463569569e-1 7.509201786988e-1 4.461755191258e-1 5.137522939539e-1 1.815166935246e-1 5.073982628079e-1 4.740223807610e-2 3.438982717514e-2 2.544518901855e-3 3.565141497980e-2 4.840362982613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997919166552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.697504573004e-1 5.229433587743e-1 4.454588973614e-1 7.450539870949e-1 4.390586827384e-1 5.044298683287e-1 1.871933269573e-1 5.152575410951e-1 4.688133380181e-2 3.388323540903e-2 3.627263596206e-3 3.557080553668e-2 4.881040855814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015091826132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963356078878e-1 5.081690978548e-1 4.642188656478e-1 7.642314563918e-1 4.406159086878e-1 4.810018810989e-1 1.785103127631e-1 5.194429758313e-1 4.630799503558e-2 2.683914112574e-2 4.817793750512e-3 3.571127648909e-2 4.888951356747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990628444661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738126246465e-1 5.220947609961e-1 4.438321339777e-1 7.475490273012e-1 4.425754813957e-1 5.102276032580e-1 1.780471800783e-1 5.072934696452e-1 4.816229275868e-2 3.422973798509e-2 2.264483510120e-3 3.357677214632e-2 4.696287696203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993531758154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703364560891e-1 5.224988333634e-1 4.429607088602e-1 7.483721080697e-1 4.331301461323e-1 5.093641879581e-1 1.824066901785e-1 5.183855141230e-1 4.805682969369e-2 3.396751531317e-2 2.291225368786e-3 3.410130419277e-2 4.766023881131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996208967464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762032913570e-1 5.189098150986e-1 4.405405262990e-1 7.601860060627e-1 4.416772910687e-1 5.095800969151e-1 1.750771632637e-1 5.087553940923e-1 4.760530949806e-2 3.379116349142e-2 1.874473480695e-3 3.464706170444e-2 4.736137513251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998433307559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756428027314e-1 5.194183486582e-1 4.373122896559e-1 7.577599697355e-1 4.456130844311e-1 5.164093323744e-1 1.758605130029e-1 5.057935174692e-1 4.789661126342e-2 3.424073270216e-2 1.831367068922e-3 3.367572224603e-2 4.697901622010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019084928897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920213877117e-1 5.099703485582e-1 4.654981786536e-1 7.559774650409e-1 4.453662450275e-1 5.075305692142e-1 1.841027469127e-1 4.928461863681e-1 5.068557560292e-2 3.591589559933e-2 4.879538934657e-3 2.861668633783e-2 4.567410493577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992763307682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764018179990e-1 5.194832668590e-1 4.389784426659e-1 7.564242822606e-1 4.564224185943e-1 5.083585834364e-1 1.781126377264e-1 4.944942234430e-1 4.728949807299e-2 3.547559023721e-2 2.943920676670e-3 3.144684266337e-2 4.693178304765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018070100252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010306337562e-1 5.052562112901e-1 4.556555793496e-1 7.501072238856e-1 4.846247927436e-1 5.044431243036e-1 1.903290620780e-1 4.662340377731e-1 4.744590452205e-2 3.206117270170e-2 7.149428170743e-3 2.782566178414e-2 4.590726789341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002787433397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970961343841e-1 5.831734103043e-1 4.012246635349e-1 5.973460542195e-1 3.877198304077e-1 5.097595382640e-1 2.950762290290e-1 5.445270821289e-1 5.815993099751e-2 6.094976749206e-2 5.989541156855e-2 5.917190300931e-2 4.868747805707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019778658141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866285708248e-1 5.159532710519e-1 4.692318988898e-1 7.485897752421e-1 4.626856092219e-1 4.986433266555e-1 1.892888316362e-1 4.853146596053e-1 4.825497374214e-2 3.342538331643e-2 7.430536530879e-3 2.727852198120e-2 4.705329944287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976580606430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830621976041e-1 5.932485069267e-1 4.081842202704e-1 5.549122328209e-1 3.880621730762e-1 5.072888690788e-1 3.001247436406e-1 5.583343741364e-1 5.219130954616e-2 5.089934783278e-2 6.767575318542e-2 6.514868925676e-2 4.744818905440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973398556742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995872756307e-1 5.850389339156e-1 3.906301025438e-1 5.975758744412e-1 3.899227749154e-1 5.149731008149e-1 2.795859866592e-1 5.469606685147e-1 5.622040334442e-2 5.901171913236e-2 5.266152082303e-2 5.187866809575e-2 4.935152791042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018637538872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951509291429e-1 5.070967115538e-1 4.519325664693e-1 7.558257210437e-1 4.782889107992e-1 5.108790889581e-1 1.896528325175e-1 4.678645481527e-1 4.816499437953e-2 3.372467931000e-2 7.191503151991e-3 2.741597261633e-2 4.544908077730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993476088347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809121682177e-1 5.172874626398e-1 4.475231231513e-1 7.577741669136e-1 4.391387805996e-1 5.046463919064e-1 1.735548824790e-1 5.112434272229e-1 4.742902555116e-2 3.188101970645e-2 1.946110055237e-3 3.265956449900e-2 4.747996540431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990502664235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770514023756e-1 5.192336961861e-1 4.388725016128e-1 7.484416971204e-1 4.439436793318e-1 5.073167055216e-1 1.824258259446e-1 5.086947445988e-1 4.595009624468e-2 3.272515692780e-2 2.838262898961e-3 3.398602079016e-2 4.902287468219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992862758868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838873333865e-1 5.177369441299e-1 4.409953000284e-1 7.533437537843e-1 4.570265736329e-1 5.040154355321e-1 1.745498674150e-1 4.980378455133e-1 4.608786733193e-2 3.312005106234e-2 3.080528116398e-3 3.299893253615e-2 4.798232639853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995974393775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724498301413e-1 5.208120145974e-1 4.471336806127e-1 7.480157451134e-1 4.360813341765e-1 5.137526500429e-1 1.834946243524e-1 5.084302253417e-1 4.901873388759e-2 3.390732689819e-2 2.838759566004e-3 3.346126133669e-2 4.657820770875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992311816638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843567603325e-1 5.156549566201e-1 4.458002991516e-1 7.610641246631e-1 4.450116190735e-1 5.010590955833e-1 1.707327736528e-1 5.074725039383e-1 4.658208695000e-2 3.239100649147e-2 1.999838368451e-3 3.255353581953e-2 4.763321599370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994979031607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843275783450e-1 5.158158582016e-1 4.442877922789e-1 7.621327006882e-1 4.465845628072e-1 5.089426348582e-1 1.708079177528e-1 5.017804175686e-1 4.750797016257e-2 3.240457257936e-2 1.769731942087e-3 3.175836453263e-2 4.685892989009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994734414430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759889052072e-1 5.195173744034e-1 4.477232439119e-1 7.516814583554e-1 4.456062274818e-1 5.046035030693e-1 1.810984569214e-1 5.041129808238e-1 4.818261104496e-2 3.285425692328e-2 2.861613491142e-3 3.366076615751e-2 4.684301663897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018751177545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994019599894e-1 5.073104889500e-1 4.816971344909e-1 7.490124813149e-1 4.472473779989e-1 4.657645241862e-1 1.890739107350e-1 5.168641267237e-1 4.558037072844e-2 2.465931350759e-2 6.982773307507e-3 3.657220535287e-2 4.858451025947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996138640900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727515499944e-1 5.216185387148e-1 4.423985796512e-1 7.526029607938e-1 4.472686174222e-1 5.093548335763e-1 1.792219339042e-1 5.054448408508e-1 4.837372097586e-2 3.367061533307e-2 2.413332762695e-3 3.416547216205e-2 4.685364475805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996639693162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720494621171e-1 5.209368660397e-1 4.444034824529e-1 7.523420388648e-1 4.392875325468e-1 5.099743673588e-1 1.822523037243e-1 5.095663870361e-1 4.870439560070e-2 3.423708937153e-2 2.580716522256e-3 3.343689816789e-2 4.686815335970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017587039860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041197527759e-1 5.054282278401e-1 4.537022575471e-1 7.613942032078e-1 4.798280313831e-1 4.987829453676e-1 1.799605905157e-1 4.742795712448e-1 4.732522968962e-2 3.289359519797e-2 5.711570548895e-3 2.751726488971e-2 4.664379965185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006174026926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924524940013e-1 5.847608629060e-1 3.820277970531e-1 5.902954194226e-1 4.020588737205e-1 5.499603696992e-1 2.969787627015e-1 5.174535880658e-1 5.086176194318e-2 6.499072019695e-2 5.920279614415e-2 5.880370219325e-2 5.632687887844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998702602437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739931071001e-1 5.206247599692e-1 4.515581731305e-1 7.584458344527e-1 4.414937579573e-1 4.988113541897e-1 1.790227114148e-1 5.079023804730e-1 4.777607687975e-2 3.426160030727e-2 2.092597613239e-3 3.516516454955e-2 4.755508439980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007763825736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874017717292e-1 5.138485937645e-1 4.713426219154e-1 7.532691451945e-1 4.405918084366e-1 4.714329506604e-1 1.859062337607e-1 5.228583006005e-1 4.575584305293e-2 2.467670892417e-2 5.928196281345e-3 3.554358485368e-2 4.920806656240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982510512883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945784237635e-1 5.868085199390e-1 3.901930222633e-1 5.820599858744e-1 3.848477854110e-1 5.505993004615e-1 2.835381337483e-1 5.285396827692e-1 5.026791721538e-2 5.815842126306e-2 6.523228077753e-2 5.619942768030e-2 5.148761171667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036333538422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142489023987e-1 4.999456433921e-1 4.764204209618e-1 7.656074610886e-1 4.751738549613e-1 4.707826480985e-1 1.811202309141e-1 4.929126389271e-1 4.675475797454e-2 2.671303892149e-2 9.316630249686e-3 2.923461272958e-2 4.810269780430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023497961546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935749297119e-1 5.097418017043e-1 4.490446874837e-1 7.696899786332e-1 4.657657478401e-1 5.025982161914e-1 1.760865966018e-1 4.913029909268e-1 4.737616878089e-2 3.607006176114e-2 4.806344866930e-3 2.933422767113e-2 4.810620937306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001012217539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872151951759e-1 5.129290496824e-1 4.448774117804e-1 7.700623902946e-1 4.518303913379e-1 4.995724003033e-1 1.700061849397e-1 4.993146423621e-1 4.613931243373e-2 3.413517694035e-2 1.893922741514e-3 3.540805484572e-2 4.762808470144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000679902835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754942815976e-1 5.182998261237e-1 4.466008876113e-1 7.488142827017e-1 4.490995789959e-1 4.985099549148e-1 1.864089692214e-1 5.086561202797e-1 4.658923436368e-2 3.448846113060e-2 2.635030185653e-3 3.656109909949e-2 4.852217660927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993622791427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786813625488e-1 5.192849181643e-1 4.515724333220e-1 7.530436303677e-1 4.416300365503e-1 5.039139378483e-1 1.774729560239e-1 5.026632343824e-1 4.880673168543e-2 3.311802061243e-2 2.451101970090e-3 3.459798909686e-2 4.638643885413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974750810115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875983350822e-1 5.897692975569e-1 3.833734674240e-1 5.807801569293e-1 3.960321922280e-1 5.511686922083e-1 2.876082089438e-1 5.207219757691e-1 5.053431176602e-2 6.018709615007e-2 5.877483975758e-2 5.493042933711e-2 5.327180696311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977360153413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886892049652e-1 5.896791023495e-1 3.911624073910e-1 5.774580072449e-1 3.887990899036e-1 5.444588441993e-1 2.893066457713e-1 5.273444444235e-1 4.942972536823e-2 5.876419456941e-2 6.407321613031e-2 5.577058586356e-2 5.242468523305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012255991086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924605171682e-1 5.111946671303e-1 4.678139054088e-1 7.556842005484e-1 4.451201812804e-1 4.736998649327e-1 1.836900162280e-1 5.209853996445e-1 4.641143906612e-2 2.552645100063e-2 5.341905378453e-3 3.537344341237e-2 4.895399988692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997247222690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770804221160e-1 5.188859346928e-1 4.456381170355e-1 7.565143936002e-1 4.496285185072e-1 5.053472478561e-1 1.771948520819e-1 5.029803103805e-1 4.803821809347e-2 3.331144858966e-2 2.270663510183e-3 3.359528755771e-2 4.676180866820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999190531068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.703565783981e-1 5.222600069057e-1 4.357281321556e-1 7.522103838348e-1 4.436750369682e-1 5.173919718916e-1 1.817504339847e-1 5.102039913359e-1 4.794553679668e-2 3.425912784127e-2 1.739284117177e-3 3.350405791172e-2 4.816598892629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011994014401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898058702605e-1 5.109149385468e-1 4.361573519809e-1 7.535472238091e-1 4.749565719201e-1 5.177395570493e-1 1.871679219734e-1 4.794284903897e-1 4.861904638717e-2 3.422739443510e-2 5.577790777967e-3 2.747892570047e-2 4.637293117090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994009227086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770977070775e-1 5.198577116644e-1 4.491802441061e-1 7.512436658467e-1 4.398795624662e-1 5.099626859588e-1 1.776550307546e-1 5.043902883765e-1 4.871107535073e-2 3.401363364406e-2 2.545679694890e-3 3.320417676706e-2 4.626776537893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993433591038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805147110756e-1 5.184143789134e-1 4.390657965130e-1 7.519668021444e-1 4.525172994982e-1 5.064343210419e-1 1.774360718077e-1 5.033875502692e-1 4.603121469315e-2 3.348687661337e-2 2.718478994820e-3 3.259971454049e-2 4.886037493246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968241088879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833143038913e-1 5.917097231110e-1 4.098146056155e-1 5.643316276815e-1 3.839297747926e-1 5.072022729398e-1 2.882819974262e-1 5.660471367108e-1 5.242059722444e-2 4.863883860324e-2 6.405539786223e-2 6.063958413218e-2 4.785522888810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014397949897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893006585482e-1 5.119139997961e-1 4.529057185226e-1 7.488337103260e-1 4.542614157321e-1 5.127774440604e-1 1.893668390340e-1 4.914968528111e-1 4.830497717870e-2 3.329674527481e-2 6.404601226709e-3 2.875384908318e-2 4.678113830332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999421552803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.692476669415e-1 5.219319460961e-1 4.408271873745e-1 7.541067779278e-1 4.389278768922e-1 5.141205083145e-1 1.812405852683e-1 5.132579172099e-1 4.802803772178e-2 3.552784882445e-2 1.662611696409e-3 3.289759205826e-2 4.764499647787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000160215783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797045323760e-1 5.165773149085e-1 4.473787135515e-1 7.646278442987e-1 4.391338570524e-1 5.060014052463e-1 1.744759232235e-1 5.072328082081e-1 4.815684891403e-2 3.546953437244e-2 1.719180902335e-3 3.313100403143e-2 4.655124869764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995834785426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710739417734e-1 5.219702921598e-1 4.352858790346e-1 7.481788038683e-1 4.481203544379e-1 5.172524661668e-1 1.828315127817e-1 5.037515009616e-1 4.804422218528e-2 3.670717876850e-2 2.415282800116e-3 3.301721563524e-2 4.718613485289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017701546604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900137963035e-1 5.092601049303e-1 4.587848578494e-1 7.632089826919e-1 4.460328550582e-1 5.101083286440e-1 1.838748514145e-1 4.919211853706e-1 4.995824206822e-2 3.425865259887e-2 5.555858726524e-3 2.943824797832e-2 4.528558297001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003830168543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761384067906e-1 5.191040094550e-1 4.501151265010e-1 7.554248686090e-1 4.360695582800e-1 5.123878236376e-1 1.777110391287e-1 5.089374040676e-1 4.957151633085e-2 3.719902717338e-2 1.837470251226e-3 3.356297727987e-2 4.577094103862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997054757563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804787257761e-1 5.174976127966e-1 4.476042620044e-1 7.685850124960e-1 4.469380079221e-1 4.984823105453e-1 1.694623013280e-1 5.049819524048e-1 4.657546623317e-2 3.471440806754e-2 1.799765224365e-3 3.230359228349e-2 4.763134048146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012316391645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908504722641e-1 5.112667400806e-1 4.391997408169e-1 7.430410771949e-1 4.758503913161e-1 5.182551814309e-1 1.909730905209e-1 4.793345149832e-1 4.841375431890e-2 3.460621783829e-2 6.595373968261e-3 2.750593198871e-2 4.642390492303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996083558817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781897009464e-1 5.184009487937e-1 4.363641191029e-1 7.606573184834e-1 4.441458687177e-1 5.116809704519e-1 1.750670653068e-1 5.077670817372e-1 4.731477763672e-2 3.345608480800e-2 1.801848269188e-3 3.335712527385e-2 4.788064928905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996370561260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742848471630e-1 5.211095688997e-1 4.400439364529e-1 7.498874687349e-1 4.424949036501e-1 5.123151126095e-1 1.765576849513e-1 5.139320249172e-1 4.750050171610e-2 3.414401624579e-2 1.763235176862e-3 3.428525765328e-2 4.805200308910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998942044893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739125518168e-1 5.195873304038e-1 4.391880826241e-1 7.573353884104e-1 4.402407154021e-1 5.124447511620e-1 1.807639627648e-1 5.108076789838e-1 4.814918351576e-2 3.353018793997e-2 2.125228449876e-3 3.391782672597e-2 4.693915669309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989244924373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864148908324e-1 5.887550590343e-1 3.991769293642e-1 5.799165669077e-1 3.898736378967e-1 5.408622603442e-1 2.981785832077e-1 5.208880234551e-1 5.123971504220e-2 5.961293978776e-2 6.283436856745e-2 5.905993273093e-2 5.243201720232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967623442083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888907255906e-1 5.881652237952e-1 3.814226828103e-1 5.773764452213e-1 4.041367433279e-1 5.508159053960e-1 2.870346702338e-1 5.168781146465e-1 4.873759159240e-2 6.081372956567e-2 6.011259124800e-2 5.038987002926e-2 5.284914862587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016682692704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942617992183e-1 5.074424936053e-1 4.582125486591e-1 7.642669606852e-1 4.479497109562e-1 4.821812724080e-1 1.823914741324e-1 5.178212049329e-1 4.643441402800e-2 2.714283035605e-2 4.780917522872e-3 3.469065757722e-2 4.910640862271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993162240252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751869946638e-1 5.199795369092e-1 4.478385102206e-1 7.517388883202e-1 4.363368760545e-1 5.072212441644e-1 1.790831670924e-1 5.098407990641e-1 4.908796056110e-2 3.325673610163e-2 2.291161008816e-3 3.446023387805e-2 4.684013221315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024640023897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010621788991e-1 5.070832415757e-1 4.708282532111e-1 7.774885840296e-1 4.623024843684e-1 4.726708174113e-1 1.673926811113e-1 5.037818616426e-1 4.604813187680e-2 2.614150654867e-2 3.439398704939e-3 3.657393736215e-2 4.982694715567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016520945124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989578042635e-1 5.075325541335e-1 4.397749051035e-1 7.584161269301e-1 4.689435176575e-1 5.168427876660e-1 1.798881768274e-1 4.835353494470e-1 4.944421008927e-2 3.385065950990e-2 4.195383128277e-3 2.827138102606e-2 4.686808934247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993146921771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784990822989e-1 5.189663116392e-1 4.496858945236e-1 7.531303620263e-1 4.380435172256e-1 5.062906220993e-1 1.772452137423e-1 5.069444436778e-1 4.852556452400e-2 3.409301381292e-2 2.418674169717e-3 3.318433076233e-2 4.611989126946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996510694911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793269190935e-1 5.176899690986e-1 4.423724900984e-1 7.618029120504e-1 4.444631334587e-1 5.078305308781e-1 1.736181502676e-1 5.068162850323e-1 4.803263216687e-2 3.275764511396e-2 2.272998928524e-3 3.197469527830e-2 4.755233344587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975477633343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.789414239738e-1 5.923144776972e-1 3.982871765761e-1 5.682426434705e-1 3.831524835380e-1 5.427935660389e-1 2.994062468722e-1 5.310886786633e-1 5.101469737578e-2 5.823599088388e-2 6.118342941621e-2 5.816588884554e-2 5.265092999183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013137985979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981976117850e-1 5.074411763933e-1 4.501569096692e-1 7.562895320155e-1 4.646833332414e-1 5.046021686706e-1 1.824052801235e-1 4.862131557880e-1 4.813367967227e-2 3.358317782942e-2 5.222630407000e-3 2.890763288810e-2 4.730169749603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990073729696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.708157454223e-1 5.231694540328e-1 4.391611467975e-1 7.447864442084e-1 4.410868370491e-1 5.134173593867e-1 1.814725745084e-1 5.113021312078e-1 4.813572705598e-2 3.344095239529e-2 2.401982861199e-3 3.357469875173e-2 4.730867601835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992827611827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725319011687e-1 5.205443636250e-1 4.478000144628e-1 7.497269113134e-1 4.336302004303e-1 5.061323606125e-1 1.846003687196e-1 5.142730302138e-1 4.814202671343e-2 3.242962426348e-2 3.059122756007e-3 3.327626108957e-2 4.668142645825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017689697568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993056520373e-1 5.074800098362e-1 4.491927501580e-1 7.537350103269e-1 4.817220504200e-1 5.041581859669e-1 1.850254188562e-1 4.762535878152e-1 4.709423951380e-2 3.258083960868e-2 6.828692908647e-3 2.730296952730e-2 4.701029059254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980757356123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817985835896e-1 5.904602226378e-1 3.865886465855e-1 5.677987748934e-1 4.008535761208e-1 5.451139818979e-1 3.005340893191e-1 5.243665266650e-1 4.808884243680e-2 6.234422081944e-2 6.525532011859e-2 5.408012545889e-2 5.347444558003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015878896429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979763116214e-1 5.076004174734e-1 4.662322496601e-1 7.609317940289e-1 4.496722457944e-1 4.764912014348e-1 1.789272236510e-1 5.165089655186e-1 4.630408486841e-2 2.600410039553e-2 4.995521398775e-3 3.576490162112e-2 4.846987896245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999750627375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740751212935e-1 5.201104319603e-1 4.432857106836e-1 7.566777306661e-1 4.386176922916e-1 5.085063457062e-1 1.811022104610e-1 5.104303625242e-1 4.817050414036e-2 3.388239385020e-2 2.263214459352e-3 3.510019414650e-2 4.752871519177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993806264046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834212194204e-1 5.163886061885e-1 4.479077365481e-1 7.615377710225e-1 4.461570364155e-1 5.030498391521e-1 1.700051246868e-1 5.047211469920e-1 4.702732333712e-2 3.156730909672e-2 1.990303518203e-3 3.263830753797e-2 4.739454013017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999093190629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819870786975e-1 5.164466316861e-1 4.464440117052e-1 7.563424551073e-1 4.428619779897e-1 5.033439037786e-1 1.780099443856e-1 5.100035406970e-1 4.688299242649e-2 3.235209451622e-2 2.580339919416e-3 3.372633056836e-2 4.811188915172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998008169029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808071245248e-1 5.168869494194e-1 4.569937146621e-1 7.569610852772e-1 4.414278676426e-1 4.939103857060e-1 1.764309395730e-1 5.091093969255e-1 4.686731963849e-2 3.260850837041e-2 3.030313026687e-3 3.579845932503e-2 4.717610493765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020024973162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890522155066e-1 5.103074466911e-1 4.620959356511e-1 7.568771140657e-1 4.421066589272e-1 4.861408340931e-1 1.866025614700e-1 5.230473789217e-1 4.674221103056e-2 2.728959045829e-2 5.199391248531e-3 3.572775608731e-2 4.883587901096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994486410043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812221860538e-1 5.176523400698e-1 4.379451136274e-1 7.540067555593e-1 4.517757409809e-1 5.067068442033e-1 1.764339863870e-1 5.040199934827e-1 4.632239187737e-2 3.324210605111e-2 2.724287474391e-3 3.391746675491e-2 4.851719752086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995815359457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825489924031e-1 5.165089278928e-1 4.485411320150e-1 7.619057477578e-1 4.420110296958e-1 5.062302088451e-1 1.703532683040e-1 5.062827568556e-1 4.805845537097e-2 3.209877871561e-2 1.971384262530e-3 3.259758964547e-2 4.670708769331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996838574681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824579759462e-1 5.157758307725e-1 4.502687323700e-1 7.591247380316e-1 4.431038176259e-1 5.034414441337e-1 1.746462984606e-1 5.044663870795e-1 4.762623798570e-2 3.234572537861e-2 2.449390887366e-3 3.459758354058e-2 4.653441246901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995978110705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800446725205e-1 5.178531277856e-1 4.391510203173e-1 7.620028791833e-1 4.435587694750e-1 5.097138089705e-1 1.720482510836e-1 5.089675951794e-1 4.763259466843e-2 3.297100510409e-2 1.823408480782e-3 3.284350864149e-2 4.736746929521e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001488489019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223264828659e0 3.968573138993e-1 1.184821244545e0 1.130515048146e0 1.878884808763e0 1.374649343718e-1 7.443447283218e-2 -7.197957363278e-2 5.161563754061e-3 1.693400878740e-2 1.221344721755e-2 9.587688640591e-3 3.328703035788e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995697950226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219647223240e0 3.984935178364e-1 1.698227439396e0 1.131998906433e0 1.359001377747e0 -1.674772822700e-2 7.132065483232e-2 8.705120346473e-2 3.838635632862e-3 1.118195857874e-2 1.244577154026e-2 1.472200913065e-2 4.516980621466e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988440915092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214945132427e0 4.016915467045e-1 1.705856251674e0 1.118714571932e0 1.357308930935e0 -1.721484404318e-2 7.437915238888e-2 8.664645018920e-2 3.655947388939e-3 1.125398672425e-2 1.201409020752e-2 1.488728924816e-2 4.302409315865e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.023957558303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.262542409736e0 3.749357549629e-1 1.206404193092e0 1.143881343929e0 1.882762159797e0 1.191721069699e-1 6.557754869160e-2 -7.730562771778e-2 5.039480913074e-3 1.656811557219e-2 1.182880242118e-2 9.227710598104e-3 3.323559337840e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965637303977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181663717145e0 4.189216482307e-1 1.660350240056e0 1.127604737202e0 1.334137181004e0 2.742553266919e-3 8.939731751469e-2 1.017942217160e-1 4.232527547661e-3 1.174813923666e-2 1.274293556873e-2 1.516375798379e-2 5.138327504712e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004611387330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234603191734e0 3.898988719359e-1 1.709846048435e0 1.122424958596e0 1.370385912914e0 -2.148557711189e-2 7.097635329565e-2 8.177654591668e-2 3.897734361733e-3 1.098220356821e-2 1.227111524987e-2 1.451031546037e-2 4.523712974693e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996384252069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234379280714e0 3.913556341708e-1 1.172479790943e0 1.138818602527e0 1.870960530919e0 1.370235484699e-1 7.269901834483e-2 -6.800360092185e-2 4.761161387310e-3 1.665786476629e-2 1.252526676721e-2 9.105789952351e-3 3.621364029181e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.007689311873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243492657436e0 3.871532761435e-1 1.673512214324e0 1.120606577434e0 1.408795749284e0 -1.309801898740e-2 7.342952782354e-2 6.688513471020e-2 3.643093368629e-3 1.123829355634e-2 1.195712588941e-2 1.530095443445e-2 4.772726456583e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954220858018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167547455446e0 4.275659143586e-1 1.141005768050e0 1.106732535412e0 1.837043384231e0 1.812080521846e-1 8.785765707016e-2 -4.598449509442e-2 5.456570716934e-3 1.733791970538e-2 1.468343105438e-2 9.633788172309e-3 4.132876711073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005369317895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.244484886088e0 3.870080707308e-1 1.673087938099e0 1.119732689817e0 1.401169937227e0 -1.176483722916e-2 7.337617025101e-2 7.077643113449e-2 3.891277486364e-3 1.122190494110e-2 1.224662238351e-2 1.527422069325e-2 4.864006274168e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972186122046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193816630933e0 4.138373552503e-1 1.676914296735e0 1.111815287143e0 1.355835053884e0 -3.208168901924e-3 8.117822184436e-2 9.368208191302e-2 3.877493812721e-3 1.158590973025e-2 1.286646641994e-2 1.531780017046e-2 4.667693110788e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978275710859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193442042167e0 4.128849202547e-1 1.692847453345e0 1.117519180090e0 1.340949463011e0 -8.144435370515e-3 7.813253516704e-2 1.020372947955e-1 4.085481833224e-3 1.137245798350e-2 1.337481949926e-2 1.502557477378e-2 4.748923309409e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976566196612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202366277587e0 4.088146354785e-1 1.693819857299e0 1.104882896301e0 1.346885217640e0 -1.015557140392e-2 8.076857858349e-2 1.008610272623e-1 4.154022881029e-3 1.133670725039e-2 1.286587025832e-2 1.508788472420e-2 4.878792749735e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967483537166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191012771361e0 4.156505702951e-1 1.681988517580e0 1.106335898892e0 1.335495778422e0 -1.939850864167e-3 8.417015945512e-2 1.057700125036e-1 4.083834136559e-3 1.147922387868e-2 1.329101323518e-2 1.522558929262e-2 4.920018978445e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989946226434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219531515412e0 3.990001156495e-1 1.690345855406e0 1.134026373336e0 1.342320462693e0 -1.122438626916e-2 7.837152024519e-2 9.018761828270e-2 3.999336148375e-3 1.118434883782e-2 1.253724321909e-2 1.481193640686e-2 4.854287066906e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985315615866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212460684345e0 4.023533988518e-1 1.166421636084e0 1.128146355994e0 1.858637104637e0 1.525711116172e-1 7.752036301603e-2 -6.125221238598e-2 5.274931010243e-3 1.668746244418e-2 1.333569314422e-2 9.257679646181e-3 3.901407461421e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.149996693832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.430451320538e0 2.691317054790e-1 1.487501435307e0 1.154275943296e0 1.911599050655e0 -3.523624379474e-2 3.160172645110e-2 -1.331994152335e-1 2.448205817347e-3 1.239611842886e-2 1.015752151955e-2 7.407801750775e-3 1.461523617267e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985257998778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211268650330e0 4.037754376907e-1 1.695379936177e0 1.116044904494e0 1.351494273393e0 -1.039024779414e-2 7.388093802872e-2 9.572937472541e-2 4.102492333547e-3 1.121587608922e-2 1.322843369429e-2 1.485595874987e-2 4.671970865880e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.304610960159e-2" y3="-2.362460074180e-2" z3="7.914148147684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189189748400e0" y3="6.887600117917e-1" z3="6.649020251074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173672073650e0" y3="2.127622815999e0" z3="-1.817637789867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.190524555394e-2" y3="2.883992798545e0" z3="9.909544056681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521094314645e0" y3="-1.460477594753e-2" z3="1.246673647858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276422702975e0" y3="6.785721576754e-1" z3="-1.532198336305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278337299578e0" y3="2.176525589001e0" z3="-7.952754767918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511298881518e0" y3="2.860408346028e0" z3="2.405949664233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953486521143e0" y3="8.903027613134e-4" z3="1.362538937629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713304957225e0" y3="7.083440843223e-1" z3="1.394793970671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688970990051e0" y3="2.130207393950e0" z3="1.690595740258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914235677001e0" y3="2.864338601093e0" z3="-6.127421897131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379866420860e0" y3="-2.705892458264e-2" z3="4.851177070241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183611436957e0" y3="6.704898162062e-1" z3="5.440206589400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204175754064e0" y3="2.112402176152e0" z3="-1.770241644793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421912472526e0" y3="2.844087984190e0" z3="1.187231892931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879077419591e0" y3="-1.995185088655e-2" z3="1.377878036888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643339445895e0" y3="7.059289269576e-1" z3="-2.309034826119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628309382468e0" y3="2.134345512638e0" z3="1.581230765175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850846702328e0" y3="2.831956070103e0" z3="3.387261717571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229994129791e1" y3="-1.828207599999e-2" z3="2.288007714556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106635703773e1" y3="6.857859703027e-1" z3="2.550925944541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106853808011e1" y3="2.127736300449e0" z3="3.139246550216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226371314022e1" y3="2.854192219419e0" z3="2.381097496855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472177564967e1" y3="9.916448794212e-3" z3="3.177407146995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351464784104e1" y3="6.835298994423e-1" z3="1.460096745482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348802283350e1" y3="2.131357916190e0" z3="-7.664229271192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476198747373e1" y3="2.887351320661e0" z3="-4.355165740026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724834874015e1" y3="-4.392562714649e-4" z3="-2.186368266438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595028193182e1" y3="7.565426470576e-1" z3="-2.149233562414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599994321709e1" y3="2.165167672774e0" z3="1.281846213313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719565383044e1" y3="2.838427587745e0" z3="2.182398255940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969064346763e1" y3="2.259984176205e-2" z3="1.167934238881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846449923767e1" y3="7.387173411642e-1" z3="7.731597351381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842185556847e1" y3="2.113021756851e0" z3="1.497509207035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964206263685e1" y3="2.856429037209e0" z3="-9.779223670043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.323326229129e-2" y3="4.255068560731e0" z3="2.142426986543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234651392467e0" y3="4.967948865006e0" z3="2.124841820092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228078264086e0" y3="6.397816053530e0" z3="2.506689188791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.631456469889e-4" y3="7.097828293586e0" z3="2.533657596936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492609111205e0" y3="4.274987192701e0" z3="3.236049149967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255533240882e0" y3="4.983750404592e0" z3="2.897151588714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240464001457e0" y3="6.382631820229e0" z3="2.908457900975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476278883942e0" y3="7.105119635116e0" z3="2.830082977558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937927782647e0" y3="4.284995867078e0" z3="2.407443167550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720355358723e0" y3="4.979026626022e0" z3="3.575183388059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729044100737e0" y3="6.398329317569e0" z3="3.017755297376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930533699141e0" y3="7.070725695656e0" z3="1.191129817977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393716244138e0" y3="4.238529187675e0" z3="2.249556095900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160068412626e0" y3="4.956669939024e0" z3="2.364162802200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166796389439e0" y3="6.380901884209e0" z3="1.835255269565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388499235125e0" y3="7.058838588990e0" z3="1.049212837099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844200557124e0" y3="4.247658213727e0" z3="3.625705657286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613714984116e0" y3="4.949652377880e0" z3="3.119937551201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608156990646e0" y3="6.364380888145e0" z3="2.256679285567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843506559802e0" y3="7.053674244303e0" z3="1.559278558131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228765782135e1" y3="4.258179090766e0" z3="2.932740201767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106881122288e1" y3="4.963491057988e0" z3="3.596121103978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105164081941e1" y3="6.385592319814e0" z3="2.828586709283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229513265590e1" y3="7.112965918898e0" z3="2.844006360454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474882821049e1" y3="4.312525937148e0" z3="2.203868897224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353132211718e1" y3="4.990197922352e0" z3="2.824669046224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353089410778e1" y3="6.397678395117e0" z3="3.473669100729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476224618197e1" y3="7.106997555874e0" z3="3.333555429945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721583253834e1" y3="4.276580083122e0" z3="1.868399949415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597722220825e1" y3="4.997477683510e0" z3="2.059617157938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596625166242e1" y3="6.400119697346e0" z3="2.126811128193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716922436756e1" y3="7.143964331150e0" z3="-1.039648248024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966949699459e1" y3="4.281718252047e0" z3="1.630768441041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842977683681e1" y3="4.952171477929e0" z3="1.512383845667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846471713432e1" y3="6.384846820024e0" z3="-1.215417679433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968338777603e1" y3="7.116357925936e0" z3="1.634421944273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.010704986431e-2" y3="8.496159236555e0" z3="1.495234057909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228519264299e0" y3="9.224161912903e0" z3="1.774043650911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231878781555e0" y3="1.065715970932e1" z3="1.775961185327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.656342212542e-2" y3="1.137854598254e1" z3="8.952092054776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445974388907e0" y3="8.477480093946e0" z3="1.874715246544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217692206369e0" y3="9.185856346105e0" z3="-9.542645138471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246327919081e0" y3="1.067119818660e1" z3="-1.373764226140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494524647794e0" y3="1.137368677846e1" z3="1.905438398210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892223249662e0" y3="8.480413981705e0" z3="-2.532511017234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641096028334e0" y3="9.238649967513e0" z3="-9.705559969024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690609344037e0" y3="1.067101830507e1" z3="1.860796505629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918733213963e0" y3="1.135735290922e1" z3="2.555113815731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402378340764e0" y3="8.492732947629e0" z3="-1.663739332093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144853630783e0" y3="9.253504817084e0" z3="-2.788717547466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148511363892e0" y3="1.066700247231e1" z3="9.930295198342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363467937530e0" y3="1.133492181552e1" z3="2.154069671272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828734528318e0" y3="8.480829661918e0" z3="-1.474809978712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614366468281e0" y3="9.236522373903e0" z3="9.551115845330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611476688081e0" y3="1.061303193505e1" z3="1.721021844856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857613752665e0" y3="1.133092221817e1" z3="2.332766499310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231814610741e1" y3="8.477534580948e0" z3="9.848245450652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111071571035e1" y3="9.227727315524e0" z3="-2.091275213930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108574065097e1" y3="1.066571266374e1" z3="9.197592731528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228971854177e1" y3="1.136283741985e1" z3="1.476339330331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479492157103e1" y3="8.520704173811e0" z3="2.103027798214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356171851785e1" y3="9.168803373020e0" z3="-1.225457836839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353785170016e1" y3="1.069641048783e1" z3="-1.881634054599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478353968512e1" y3="1.139339964307e1" z3="4.688243658349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721292788902e1" y3="8.566685555295e0" z3="1.819045075841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598362697252e1" y3="9.256230132477e0" z3="1.907913152932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598981672284e1" y3="1.068045944216e1" z3="8.910702935832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722740855335e1" y3="1.135138144450e1" z3="1.082625435280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966078854619e1" y3="8.519772607253e0" z3="1.983742458416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842427508743e1" y3="9.240408161140e0" z3="2.243494159642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843196118676e1" y3="1.066254894794e1" z3="2.356793245306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967007377858e1" y3="1.137286967610e1" z3="2.450310297490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.364165322556e-3" y3="1.275525987802e1" z3="9.377062116186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208129882259e0" y3="1.349438554191e1" z3="2.183342167015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223956458797e0" y3="1.489677369431e1" z3="9.434524929192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.223262973897e-3" y3="1.561391578883e1" z3="-2.934303313819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490699606240e0" y3="1.276469366389e1" z3="2.380443281943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263426261429e0" y3="1.343927184444e1" z3="-1.484410543876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285304497260e0" y3="1.490966018977e1" z3="-2.556226364078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490949113894e0" y3="1.562802464377e1" z3="1.295416338826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915322650752e0" y3="1.277088750819e1" z3="3.592682846723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691818815676e0" y3="1.347558924760e1" z3="3.264096466828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687127419851e0" y3="1.490867492516e1" z3="2.837898889849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918850444698e0" y3="1.561067124968e1" z3="2.702160479281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377869359079e0" y3="1.275749840828e1" z3="3.381819611824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152718205154e0" y3="1.347444675074e1" z3="3.628183382255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158551870399e0" y3="1.488826672609e1" z3="3.059163644110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384774620433e0" y3="1.555730046301e1" z3="1.874215234795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844936585438e0" y3="1.273750708916e1" z3="3.188992294215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604051488083e0" y3="1.345774797822e1" z3="3.222094207215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590171579245e0" y3="1.485476384773e1" z3="2.142062375259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820050428504e0" y3="1.557646550278e1" z3="-1.351774892530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229297291518e1" y3="1.275576626918e1" z3="3.116510324533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106394777946e1" y3="1.342462091216e1" z3="3.053177990398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109183165211e1" y3="1.483400625681e1" z3="-3.916671659192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233411969348e1" y3="1.557168644738e1" z3="9.526846839395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473641280001e1" y3="1.279272520059e1" z3="1.401953918250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353034133962e1" y3="1.347782712700e1" z3="2.421878459240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352563724197e1" y3="1.491178390606e1" z3="2.202568642904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477411093376e1" y3="1.564239112010e1" z3="2.743682335483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726195824005e1" y3="1.278682884472e1" z3="-1.066627121198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597679847554e1" y3="1.353342438984e1" z3="-5.018871909709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599832367285e1" y3="1.495156959292e1" z3="2.780155760330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721907898733e1" y3="1.563321760849e1" z3="3.095518899747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967484763276e1" y3="1.279014583218e1" z3="2.828941717681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847644321424e1" y3="1.351580586771e1" z3="2.232302839358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846029770651e1" y3="1.491051100608e1" z3="2.728269815370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969152449235e1" y3="1.561444317443e1" z3="2.040196491729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.420351757071e-2" y3="1.708677003143e1" z3="-2.009436385427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226430326038e0" y3="1.776626166232e1" z3="1.116637437462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215779161064e0" y3="1.916752183759e1" z3="1.646216606614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495693032057e-2" y3="1.985598684084e1" z3="1.313422396637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476916931558e0" y3="1.702890033995e1" z3="1.718482790731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271846237142e0" y3="1.776384869561e1" z3="5.492550371281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268903054349e0" y3="1.914266267597e1" z3="1.287983143465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508246773890e0" y3="1.984801740947e1" z3="1.921155552342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907231394770e0" y3="1.700175695189e1" z3="1.565343751568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708328213434e0" y3="1.772620845650e1" z3="2.264161379859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724244228302e0" y3="1.914399924407e1" z3="1.898699432512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950778394184e0" y3="1.985800478099e1" z3="1.362107944286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403852201866e0" y3="1.696801982861e1" z3="-2.005249241240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120617770455e0" y3="1.772095292023e1" z3="-1.995769520615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163622660658e0" y3="1.915968585033e1" z3="1.178051127196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383304319291e0" y3="1.983763033023e1" z3="3.243116156891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845265586245e0" y3="1.703377131986e1" z3="3.239934049443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635370288533e0" y3="1.773285895253e1" z3="-6.761671393839e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635069779587e0" y3="1.912707864295e1" z3="1.606336332738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864019818666e0" y3="1.983315765939e1" z3="9.859520411541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229084142204e1" y3="1.698120450754e1" z3="-2.361352432352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105579579251e1" y3="1.772050397164e1" z3="-2.052929501547e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108518394079e1" y3="1.912217251134e1" z3="8.021208596943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231384060243e1" y3="1.984547241591e1" z3="1.116654423306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479073107804e1" y3="1.703625252921e1" z3="1.487173253798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356689483415e1" y3="1.773561432921e1" z3="-2.319100000273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354077848137e1" y3="1.917696788366e1" z3="-2.798680118808e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475194022397e1" y3="1.987188400707e1" z3="2.342882338251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722723391694e1" y3="1.704920122219e1" z3="2.854858622207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600096707889e1" y3="1.774872324462e1" z3="1.866316432293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600353311857e1" y3="1.916484662325e1" z3="3.785670319324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721528893602e1" y3="1.984123675662e1" z3="2.000915439378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969206715261e1" y3="1.704893422654e1" z3="1.877108188422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845855107738e1" y3="1.775321776397e1" z3="2.415057185969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844715718423e1" y3="1.916133847960e1" z3="1.522323183516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967763146957e1" y3="1.987809631195e1" z3="1.519012597307e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.203199775158e-2" y3="1.639074756628e1" z3="-1.505839851886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.725405185860e0" y3="1.724511155751e1" z3="-1.455273752303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297218287793e1" y3="1.729991041143e1" z3="-1.494846897161e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.418027871726e0" y3="1.408187266156e1" z3="-1.449082934309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045298500699e1" y3="1.510063491704e1" z3="-1.346425930215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662698992641e1" y3="1.322844807378e1" z3="-1.340842858950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297044775462e0" y3="9.913135976989e0" z3="-1.385194499064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.863053421845e0" y3="8.890405018601e0" z3="-1.489579299595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354836956116e1" y3="9.896925076890e0" z3="-1.386609561973e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.129211571137e0" y3="8.834982112069e0" z3="-1.433496705794e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044345219550e1" y3="8.827376350030e0" z3="-1.435289002842e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780826029136e1" y3="6.769663963197e0" z3="-1.359643425632e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864907171454e0" y3="2.523526099771e0" z3="-1.392792890439e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505223614087e0" y3="2.531446000802e0" z3="-1.365229415292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411251364466e1" y3="2.531891216241e0" z3="-1.325463158979e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294831286873e0" y3="1.473040249340e0" z3="-1.367963940008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.702947654239e0" y3="1.134178896821e0" z3="-1.566819875790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661310901189e1" y3="4.165833173170e-1" z3="-1.464339615387e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.013,-.0236,.0791;-1.1892,.6888,.0665;-1.1737,2.1276,-.1818;.0319,2.884,.0991;2.5211,-.0146,.1247;1.2764,.6786,-.1532;1.2783,2.1765,-.0795;2.5113,2.8604,.2406;4.9535,.0009,.1363;3.7133,.7083,.1395;3.689,2.1302,.1691;4.9142,2.8643,-.0613;7.3799,-.0271,.0485;6.1836,.6705,.0544;6.2042,2.1124,-.177;7.4219,2.8441,.1187;9.8791,-.02,.1378;8.6433,.7059,-.2309;8.6283,2.1343,.1581;9.8508,2.832,.3387;12.2999,-.0183,.2288;11.0664,.6858,.2551;11.0685,2.1277,.3139;12.2637,2.8542,.2381;14.7218,.0099,.0318;13.5146,.6835,.146;13.488,2.1314,-.0766;14.762,2.8874,-.0436;17.2483,-.0004,-.2186;15.9503,.7565,-.2149;15.9999,2.1652,.1282;17.1957,2.8384,.2182;19.6906,.0226,.1168;18.4645,.7387,.0773;18.4219,2.113,.1498;19.6421,2.8564,-.0978;.0132,4.2551,.2142;-1.2347,4.9679,.2125;-1.2281,6.3978,.2507;-.0004,7.0978,.2534;2.4926,4.275,.3236;1.2555,4.9838,.2897;1.2405,6.3826,.2908;2.4763,7.1051,.283;4.9379,4.285,.2407;3.7204,4.979,.3575;3.729,6.3983,.3018;4.9305,7.0707,.1191;7.3937,4.2385,.225;6.1601,4.9567,.2364;6.1668,6.3809,.1835;7.3885,7.0588,.1049;9.8442,4.2477,.3626;8.6137,4.9497,.312;8.6082,6.3644,.2257;9.8435,7.0537,.1559;12.2877,4.2582,.2933;11.0688,4.9635,.3596;11.0516,6.3856,.2829;12.2951,7.113,.2844;14.7488,4.3125,.2204;13.5313,4.9902,.2825;13.5309,6.3977,.3474;14.7622,7.107,.3334;17.2158,4.2766,.1868;15.9772,4.9975,.206;15.9663,6.4001,.2127;17.1692,7.144,-.104;19.6695,4.2817,.1631;18.4298,4.9522,.1512;18.4647,6.3848,-.1215;19.6834,7.1164,.1634;-.0301,8.4962,.1495;-1.2285,9.2242,.1774;-1.2319,10.6572,.1776;-.0166,11.3785,.0895;2.446,8.4775,.1875;1.2177,9.1859,-.0954;1.2463,10.6712,-.1374;2.4945,11.3737,.1905;4.8922,8.4804,-.2533;3.6411,9.2386,-.0971;3.6906,10.671,.1861;4.9187,11.3574,.2555;7.4024,8.4927,-.1664;6.1449,9.2535,-.2789;6.1485,10.667,.0993;7.3635,11.3349,.2154;9.8287,8.4808,-.1475;8.6144,9.2365,.0955;8.6115,10.613,.1721;9.8576,11.3309,.2333;12.3181,8.4775,.0985;11.1107,9.2277,-.2091;11.0857,10.6657,.092;12.2897,11.3628,.1476;14.7949,8.5207,.2103;13.5617,9.1688,-.1225;13.5379,10.6964,-.1882;14.7835,11.3934,.0469;17.2129,8.5667,.1819;15.9836,9.2562,.1908;15.9898,10.6805,.0891;17.2274,11.3514,.1083;19.6608,8.5198,.1984;18.4243,9.2404,.2243;18.432,10.6625,.2357;19.6701,11.3729,.245;-.0064,12.7553,.0938;-1.2081,13.4944,.2183;-1.224,14.8968,.0943;-.0082,15.6139,-.2934;2.4907,12.7647,.238;1.2634,13.4393,-.1484;1.2853,14.9097,-.2556;2.4909,15.628,.1295;4.9153,12.7709,.3593;3.6918,13.4756,.3264;3.6871,14.9087,.2838;4.9189,15.6107,.2702;7.3779,12.7575,.3382;6.1527,13.4744,.3628;6.1586,14.8883,.3059;7.3848,15.5573,.1874;9.8449,12.7375,.3189;8.6041,13.4577,.3222;8.5902,14.8548,.2142;9.8201,15.5765,-.1352;12.293,12.7558,.3117;11.0639,13.4246,.3053;11.0918,14.834,-.0392;12.3341,15.5717,.0953;14.7364,12.7927,.1402;13.5303,13.4778,.2422;13.5256,14.9118,.2203;14.7741,15.6424,.2744;17.262,12.7868,-.1067;15.9768,13.5334,-.0502;15.9983,14.9516,.278;17.2191,15.6332,.3096;19.6748,12.7901,.2829;18.4764,13.5158,.2232;18.4603,14.9105,.2728;19.6915,15.6144,.204;.0142,17.0868,-.2009;-1.2264,17.7663,.1117;-1.2158,19.1675,.1646;.025,19.856,.1313;2.4769,17.0289,.1718;1.2718,17.7638,.0549;1.2689,19.1427,.1288;2.5082,19.848,.1921;4.9072,17.0018,.1565;3.7083,17.7262,.2264;3.7242,19.144,.1899;4.9508,19.858,.1362;7.4039,16.968,-.2005;6.1206,17.721,-.1996;6.1636,19.1597,.0118;7.3833,19.8376,.0324;9.8453,17.0338,.0324;8.6354,17.7329,-.0068;8.6351,19.1271,.0161;9.864,19.8332,.0986;12.2908,16.9812,-.2361;11.0558,17.7205,-.0021;11.0852,19.1222,.0802;12.3138,19.8455,.1117;14.7907,17.0363,.1487;13.5669,17.7356,-.2319;13.5408,19.177,-.0028;14.7519,19.8719,.0234;17.2272,17.0492,.2855;16.001,17.7487,.1866;16.0035,19.1648,.0379;17.2153,19.8412,.02;19.6921,17.0489,.1877;18.4586,17.7532,.2415;18.4472,19.1613,.1522;19.6776,19.8781,.1519;-.082,16.3907,-1.5058;6.7254,17.2451,-1.4553;12.9722,17.2999,-1.4948;1.418,14.0819,-1.4491;10.453,15.1006,-1.3464;16.627,13.2284,-1.3408;1.297,9.9131,-1.3852;6.8631,8.8904,-1.4896;13.5484,9.8969,-1.3866;4.1292,8.835,-1.4335;10.4435,8.8274,-1.4353;17.8083,6.7697,-1.3596;-1.8649,2.5235,-1.3928;5.5052,2.5314,-1.3652;14.1125,2.5319,-1.3255;1.2948,1.473,-1.368;8.7029,1.1342,-1.5668;16.6131,.4166,-1.4643;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="72">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.304610960159e-2" y3="-2.362460074180e-2" z3="7.914148147684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189189748400e0" y3="6.887600117917e-1" z3="6.649020251074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173672073650e0" y3="2.127622815999e0" z3="-1.817637789867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.190524555394e-2" y3="2.883992798545e0" z3="9.909544056681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521094314645e0" y3="-1.460477594753e-2" z3="1.246673647858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276422702975e0" y3="6.785721576754e-1" z3="-1.532198336305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278337299578e0" y3="2.176525589001e0" z3="-7.952754767918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511298881518e0" y3="2.860408346028e0" z3="2.405949664233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953486521143e0" y3="8.903027613134e-4" z3="1.362538937629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713304957225e0" y3="7.083440843223e-1" z3="1.394793970671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688970990051e0" y3="2.130207393950e0" z3="1.690595740258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914235677001e0" y3="2.864338601093e0" z3="-6.127421897131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379866420860e0" y3="-2.705892458264e-2" z3="4.851177070241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183611436957e0" y3="6.704898162062e-1" z3="5.440206589400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204175754064e0" y3="2.112402176152e0" z3="-1.770241644793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421912472526e0" y3="2.844087984190e0" z3="1.187231892931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879077419591e0" y3="-1.995185088655e-2" z3="1.377878036888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643339445895e0" y3="7.059289269576e-1" z3="-2.309034826119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628309382468e0" y3="2.134345512638e0" z3="1.581230765175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850846702328e0" y3="2.831956070103e0" z3="3.387261717571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229994129791e1" y3="-1.828207599999e-2" z3="2.288007714556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106635703773e1" y3="6.857859703027e-1" z3="2.550925944541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106853808011e1" y3="2.127736300449e0" z3="3.139246550216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226371314022e1" y3="2.854192219419e0" z3="2.381097496855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472177564967e1" y3="9.916448794212e-3" z3="3.177407146995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351464784104e1" y3="6.835298994423e-1" z3="1.460096745482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348802283350e1" y3="2.131357916190e0" z3="-7.664229271192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476198747373e1" y3="2.887351320661e0" z3="-4.355165740026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724834874015e1" y3="-4.392562714649e-4" z3="-2.186368266438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595028193182e1" y3="7.565426470576e-1" z3="-2.149233562414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599994321709e1" y3="2.165167672774e0" z3="1.281846213313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719565383044e1" y3="2.838427587745e0" z3="2.182398255940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969064346763e1" y3="2.259984176205e-2" z3="1.167934238881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846449923767e1" y3="7.387173411642e-1" z3="7.731597351381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842185556847e1" y3="2.113021756851e0" z3="1.497509207035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964206263685e1" y3="2.856429037209e0" z3="-9.779223670043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.323326229129e-2" y3="4.255068560731e0" z3="2.142426986543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234651392467e0" y3="4.967948865006e0" z3="2.124841820092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228078264086e0" y3="6.397816053530e0" z3="2.506689188791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.631456469889e-4" y3="7.097828293586e0" z3="2.533657596936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492609111205e0" y3="4.274987192701e0" z3="3.236049149967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255533240882e0" y3="4.983750404592e0" z3="2.897151588714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240464001457e0" y3="6.382631820229e0" z3="2.908457900975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476278883942e0" y3="7.105119635116e0" z3="2.830082977558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937927782647e0" y3="4.284995867078e0" z3="2.407443167550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720355358723e0" y3="4.979026626022e0" z3="3.575183388059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729044100737e0" y3="6.398329317569e0" z3="3.017755297376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930533699141e0" y3="7.070725695656e0" z3="1.191129817977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393716244138e0" y3="4.238529187675e0" z3="2.249556095900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160068412626e0" y3="4.956669939024e0" z3="2.364162802200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166796389439e0" y3="6.380901884209e0" z3="1.835255269565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388499235125e0" y3="7.058838588990e0" z3="1.049212837099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844200557124e0" y3="4.247658213727e0" z3="3.625705657286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613714984116e0" y3="4.949652377880e0" z3="3.119937551201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608156990646e0" y3="6.364380888145e0" z3="2.256679285567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843506559802e0" y3="7.053674244303e0" z3="1.559278558131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228765782135e1" y3="4.258179090766e0" z3="2.932740201767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106881122288e1" y3="4.963491057988e0" z3="3.596121103978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105164081941e1" y3="6.385592319814e0" z3="2.828586709283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229513265590e1" y3="7.112965918898e0" z3="2.844006360454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474882821049e1" y3="4.312525937148e0" z3="2.203868897224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353132211718e1" y3="4.990197922352e0" z3="2.824669046224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353089410778e1" y3="6.397678395117e0" z3="3.473669100729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476224618197e1" y3="7.106997555874e0" z3="3.333555429945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721583253834e1" y3="4.276580083122e0" z3="1.868399949415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597722220825e1" y3="4.997477683510e0" z3="2.059617157938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596625166242e1" y3="6.400119697346e0" z3="2.126811128193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716922436756e1" y3="7.143964331150e0" z3="-1.039648248024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966949699459e1" y3="4.281718252047e0" z3="1.630768441041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842977683681e1" y3="4.952171477929e0" z3="1.512383845667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846471713432e1" y3="6.384846820024e0" z3="-1.215417679433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968338777603e1" y3="7.116357925936e0" z3="1.634421944273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.010704986431e-2" y3="8.496159236555e0" z3="1.495234057909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228519264299e0" y3="9.224161912903e0" z3="1.774043650911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231878781555e0" y3="1.065715970932e1" z3="1.775961185327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.656342212542e-2" y3="1.137854598254e1" z3="8.952092054776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445974388907e0" y3="8.477480093946e0" z3="1.874715246544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217692206369e0" y3="9.185856346105e0" z3="-9.542645138471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246327919081e0" y3="1.067119818660e1" z3="-1.373764226140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494524647794e0" y3="1.137368677846e1" z3="1.905438398210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892223249662e0" y3="8.480413981705e0" z3="-2.532511017234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641096028334e0" y3="9.238649967513e0" z3="-9.705559969024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690609344037e0" y3="1.067101830507e1" z3="1.860796505629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918733213963e0" y3="1.135735290922e1" z3="2.555113815731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402378340764e0" y3="8.492732947629e0" z3="-1.663739332093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.144853630783e0" y3="9.253504817084e0" z3="-2.788717547466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148511363892e0" y3="1.066700247231e1" z3="9.930295198342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363467937530e0" y3="1.133492181552e1" z3="2.154069671272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.828734528318e0" y3="8.480829661918e0" z3="-1.474809978712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614366468281e0" y3="9.236522373903e0" z3="9.551115845330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611476688081e0" y3="1.061303193505e1" z3="1.721021844856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857613752665e0" y3="1.133092221817e1" z3="2.332766499310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231814610741e1" y3="8.477534580948e0" z3="9.848245450652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111071571035e1" y3="9.227727315524e0" z3="-2.091275213930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108574065097e1" y3="1.066571266374e1" z3="9.197592731528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228971854177e1" y3="1.136283741985e1" z3="1.476339330331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479492157103e1" y3="8.520704173811e0" z3="2.103027798214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356171851785e1" y3="9.168803373020e0" z3="-1.225457836839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353785170016e1" y3="1.069641048783e1" z3="-1.881634054599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478353968512e1" y3="1.139339964307e1" z3="4.688243658349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721292788902e1" y3="8.566685555295e0" z3="1.819045075841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598362697252e1" y3="9.256230132477e0" z3="1.907913152932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598981672284e1" y3="1.068045944216e1" z3="8.910702935832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722740855335e1" y3="1.135138144450e1" z3="1.082625435280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966078854619e1" y3="8.519772607253e0" z3="1.983742458416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842427508743e1" y3="9.240408161140e0" z3="2.243494159642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843196118676e1" y3="1.066254894794e1" z3="2.356793245306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967007377858e1" y3="1.137286967610e1" z3="2.450310297490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.364165322556e-3" y3="1.275525987802e1" z3="9.377062116186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208129882259e0" y3="1.349438554191e1" z3="2.183342167015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223956458797e0" y3="1.489677369431e1" z3="9.434524929192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.223262973897e-3" y3="1.561391578883e1" z3="-2.934303313819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490699606240e0" y3="1.276469366389e1" z3="2.380443281943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263426261429e0" y3="1.343927184444e1" z3="-1.484410543876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285304497260e0" y3="1.490966018977e1" z3="-2.556226364078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490949113894e0" y3="1.562802464377e1" z3="1.295416338826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915322650752e0" y3="1.277088750819e1" z3="3.592682846723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691818815676e0" y3="1.347558924760e1" z3="3.264096466828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687127419851e0" y3="1.490867492516e1" z3="2.837898889849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918850444698e0" y3="1.561067124968e1" z3="2.702160479281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377869359079e0" y3="1.275749840828e1" z3="3.381819611824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152718205154e0" y3="1.347444675074e1" z3="3.628183382255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158551870399e0" y3="1.488826672609e1" z3="3.059163644110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384774620433e0" y3="1.555730046301e1" z3="1.874215234795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844936585438e0" y3="1.273750708916e1" z3="3.188992294215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604051488083e0" y3="1.345774797822e1" z3="3.222094207215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590171579245e0" y3="1.485476384773e1" z3="2.142062375259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820050428504e0" y3="1.557646550278e1" z3="-1.351774892530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229297291518e1" y3="1.275576626918e1" z3="3.116510324533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106394777946e1" y3="1.342462091216e1" z3="3.053177990398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109183165211e1" y3="1.483400625681e1" z3="-3.916671659192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233411969348e1" y3="1.557168644738e1" z3="9.526846839395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473641280001e1" y3="1.279272520059e1" z3="1.401953918250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353034133962e1" y3="1.347782712700e1" z3="2.421878459240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352563724197e1" y3="1.491178390606e1" z3="2.202568642904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477411093376e1" y3="1.564239112010e1" z3="2.743682335483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726195824005e1" y3="1.278682884472e1" z3="-1.066627121198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597679847554e1" y3="1.353342438984e1" z3="-5.018871909709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599832367285e1" y3="1.495156959292e1" z3="2.780155760330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721907898733e1" y3="1.563321760849e1" z3="3.095518899747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967484763276e1" y3="1.279014583218e1" z3="2.828941717681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847644321424e1" y3="1.351580586771e1" z3="2.232302839358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846029770651e1" y3="1.491051100608e1" z3="2.728269815370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969152449235e1" y3="1.561444317443e1" z3="2.040196491729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.420351757071e-2" y3="1.708677003143e1" z3="-2.009436385427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226430326038e0" y3="1.776626166232e1" z3="1.116637437462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215779161064e0" y3="1.916752183759e1" z3="1.646216606614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495693032057e-2" y3="1.985598684084e1" z3="1.313422396637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476916931558e0" y3="1.702890033995e1" z3="1.718482790731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271846237142e0" y3="1.776384869561e1" z3="5.492550371281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268903054349e0" y3="1.914266267597e1" z3="1.287983143465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508246773890e0" y3="1.984801740947e1" z3="1.921155552342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907231394770e0" y3="1.700175695189e1" z3="1.565343751568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708328213434e0" y3="1.772620845650e1" z3="2.264161379859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724244228302e0" y3="1.914399924407e1" z3="1.898699432512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950778394184e0" y3="1.985800478099e1" z3="1.362107944286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403852201866e0" y3="1.696801982861e1" z3="-2.005249241240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120617770455e0" y3="1.772095292023e1" z3="-1.995769520615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163622660658e0" y3="1.915968585033e1" z3="1.178051127196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383304319291e0" y3="1.983763033023e1" z3="3.243116156891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845265586245e0" y3="1.703377131986e1" z3="3.239934049443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635370288533e0" y3="1.773285895253e1" z3="-6.761671393839e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635069779587e0" y3="1.912707864295e1" z3="1.606336332738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864019818666e0" y3="1.983315765939e1" z3="9.859520411541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229084142204e1" y3="1.698120450754e1" z3="-2.361352432352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105579579251e1" y3="1.772050397164e1" z3="-2.052929501547e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108518394079e1" y3="1.912217251134e1" z3="8.021208596943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231384060243e1" y3="1.984547241591e1" z3="1.116654423306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479073107804e1" y3="1.703625252921e1" z3="1.487173253798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356689483415e1" y3="1.773561432921e1" z3="-2.319100000273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354077848137e1" y3="1.917696788366e1" z3="-2.798680118808e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475194022397e1" y3="1.987188400707e1" z3="2.342882338251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722723391694e1" y3="1.704920122219e1" z3="2.854858622207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600096707889e1" y3="1.774872324462e1" z3="1.866316432293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600353311857e1" y3="1.916484662325e1" z3="3.785670319324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721528893602e1" y3="1.984123675662e1" z3="2.000915439378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969206715261e1" y3="1.704893422654e1" z3="1.877108188422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845855107738e1" y3="1.775321776397e1" z3="2.415057185969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844715718423e1" y3="1.916133847960e1" z3="1.522323183516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967763146957e1" y3="1.987809631195e1" z3="1.519012597307e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.203199775158e-2" y3="1.639074756628e1" z3="-1.505839851886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.725405185860e0" y3="1.724511155751e1" z3="-1.455273752303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297218287793e1" y3="1.729991041143e1" z3="-1.494846897161e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.418027871726e0" y3="1.408187266156e1" z3="-1.449082934309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045298500699e1" y3="1.510063491704e1" z3="-1.346425930215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662698992641e1" y3="1.322844807378e1" z3="-1.340842858950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297044775462e0" y3="9.913135976989e0" z3="-1.385194499064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.863053421845e0" y3="8.890405018601e0" z3="-1.489579299595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354836956116e1" y3="9.896925076890e0" z3="-1.386609561973e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.129211571137e0" y3="8.834982112069e0" z3="-1.433496705794e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044345219550e1" y3="8.827376350030e0" z3="-1.435289002842e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780826029136e1" y3="6.769663963197e0" z3="-1.359643425632e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864907171454e0" y3="2.523526099771e0" z3="-1.392792890439e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505223614087e0" y3="2.531446000802e0" z3="-1.365229415292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.411251364466e1" y3="2.531891216241e0" z3="-1.325463158979e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294831286873e0" y3="1.473040249340e0" z3="-1.367963940008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.702947654239e0" y3="1.134178896821e0" z3="-1.566819875790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661310901189e1" y3="4.165833173170e-1" z3="-1.464339615387e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.013,-.0236,.0791;-1.1892,.6888,.0665;-1.1737,2.1276,-.1818;.0319,2.884,.0991;2.5211,-.0146,.1247;1.2764,.6786,-.1532;1.2783,2.1765,-.0795;2.5113,2.8604,.2406;4.9535,.0009,.1363;3.7133,.7083,.1395;3.689,2.1302,.1691;4.9142,2.8643,-.0613;7.3799,-.0271,.0485;6.1836,.6705,.0544;6.2042,2.1124,-.177;7.4219,2.8441,.1187;9.8791,-.02,.1378;8.6433,.7059,-.2309;8.6283,2.1343,.1581;9.8508,2.832,.3387;12.2999,-.0183,.2288;11.0664,.6858,.2551;11.0685,2.1277,.3139;12.2637,2.8542,.2381;14.7218,.0099,.0318;13.5146,.6835,.146;13.488,2.1314,-.0766;14.762,2.8874,-.0436;17.2483,-.0004,-.2186;15.9503,.7565,-.2149;15.9999,2.1652,.1282;17.1957,2.8384,.2182;19.6906,.0226,.1168;18.4645,.7387,.0773;18.4219,2.113,.1498;19.6421,2.8564,-.0978;.0132,4.2551,.2142;-1.2347,4.9679,.2125;-1.2281,6.3978,.2507;-.0004,7.0978,.2534;2.4926,4.275,.3236;1.2555,4.9838,.2897;1.2405,6.3826,.2908;2.4763,7.1051,.283;4.9379,4.285,.2407;3.7204,4.979,.3575;3.729,6.3983,.3018;4.9305,7.0707,.1191;7.3937,4.2385,.225;6.1601,4.9567,.2364;6.1668,6.3809,.1835;7.3885,7.0588,.1049;9.8442,4.2477,.3626;8.6137,4.9497,.312;8.6082,6.3644,.2257;9.8435,7.0537,.1559;12.2877,4.2582,.2933;11.0688,4.9635,.3596;11.0516,6.3856,.2829;12.2951,7.113,.2844;14.7488,4.3125,.2204;13.5313,4.9902,.2825;13.5309,6.3977,.3474;14.7622,7.107,.3334;17.2158,4.2766,.1868;15.9772,4.9975,.206;15.9663,6.4001,.2127;17.1692,7.144,-.104;19.6695,4.2817,.1631;18.4298,4.9522,.1512;18.4647,6.3848,-.1215;19.6834,7.1164,.1634;-.0301,8.4962,.1495;-1.2285,9.2242,.1774;-1.2319,10.6572,.1776;-.0166,11.3785,.0895;2.446,8.4775,.1875;1.2177,9.1859,-.0954;1.2463,10.6712,-.1374;2.4945,11.3737,.1905;4.8922,8.4804,-.2533;3.6411,9.2386,-.0971;3.6906,10.671,.1861;4.9187,11.3574,.2555;7.4024,8.4927,-.1664;6.1449,9.2535,-.2789;6.1485,10.667,.0993;7.3635,11.3349,.2154;9.8287,8.4808,-.1475;8.6144,9.2365,.0955;8.6115,10.613,.1721;9.8576,11.3309,.2333;12.3181,8.4775,.0985;11.1107,9.2277,-.2091;11.0857,10.6657,.092;12.2897,11.3628,.1476;14.7949,8.5207,.2103;13.5617,9.1688,-.1225;13.5379,10.6964,-.1882;14.7835,11.3934,.0469;17.2129,8.5667,.1819;15.9836,9.2562,.1908;15.9898,10.6805,.0891;17.2274,11.3514,.1083;19.6608,8.5198,.1984;18.4243,9.2404,.2243;18.432,10.6625,.2357;19.6701,11.3729,.245;-.0064,12.7553,.0938;-1.2081,13.4944,.2183;-1.224,14.8968,.0943;-.0082,15.6139,-.2934;2.4907,12.7647,.238;1.2634,13.4393,-.1484;1.2853,14.9097,-.2556;2.4909,15.628,.1295;4.9153,12.7709,.3593;3.6918,13.4756,.3264;3.6871,14.9087,.2838;4.9189,15.6107,.2702;7.3779,12.7575,.3382;6.1527,13.4744,.3628;6.1586,14.8883,.3059;7.3848,15.5573,.1874;9.8449,12.7375,.3189;8.6041,13.4577,.3222;8.5902,14.8548,.2142;9.8201,15.5765,-.1352;12.293,12.7558,.3117;11.0639,13.4246,.3053;11.0918,14.834,-.0392;12.3341,15.5717,.0953;14.7364,12.7927,.1402;13.5303,13.4778,.2422;13.5256,14.9118,.2203;14.7741,15.6424,.2744;17.262,12.7868,-.1067;15.9768,13.5334,-.0502;15.9983,14.9516,.278;17.2191,15.6332,.3096;19.6748,12.7901,.2829;18.4764,13.5158,.2232;18.4603,14.9105,.2728;19.6915,15.6144,.204;.0142,17.0868,-.2009;-1.2264,17.7663,.1117;-1.2158,19.1675,.1646;.025,19.856,.1313;2.4769,17.0289,.1718;1.2718,17.7638,.0549;1.2689,19.1427,.1288;2.5082,19.848,.1921;4.9072,17.0018,.1565;3.7083,17.7262,.2264;3.7242,19.144,.1899;4.9508,19.858,.1362;7.4039,16.968,-.2005;6.1206,17.721,-.1996;6.1636,19.1597,.0118;7.3833,19.8376,.0324;9.8453,17.0338,.0324;8.6354,17.7329,-.0068;8.6351,19.1271,.0161;9.864,19.8332,.0986;12.2908,16.9812,-.2361;11.0558,17.7205,-.0021;11.0852,19.1222,.0802;12.3138,19.8455,.1117;14.7907,17.0363,.1487;13.5669,17.7356,-.2319;13.5408,19.177,-.0028;14.7519,19.8719,.0234;17.2272,17.0492,.2855;16.001,17.7487,.1866;16.0035,19.1648,.0379;17.2153,19.8412,.02;19.6921,17.0489,.1877;18.4586,17.7532,.2415;18.4472,19.1613,.1522;19.6776,19.8781,.1519;-.082,16.3907,-1.5058;6.7254,17.2451,-1.4553;12.9722,17.2999,-1.4948;1.418,14.0819,-1.4491;10.453,15.1006,-1.3464;16.627,13.2284,-1.3408;1.297,9.9131,-1.3852;6.8631,8.8904,-1.4896;13.5484,9.8969,-1.3866;4.1292,8.835,-1.4335;10.4435,8.8274,-1.4353;17.8083,6.7697,-1.3596;-1.8649,2.5235,-1.3928;5.5052,2.5314,-1.3652;14.1125,2.5319,-1.3255;1.2948,1.473,-1.368;8.7029,1.1342,-1.5668;16.6131,.4166,-1.4643;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.2798148</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6568074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1634917</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35936.0501015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.5176436</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4031324</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.5259969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3003124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1324217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.6477872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7220369</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1327408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.2633187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5051702</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1371135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1148630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0347683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1478316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3242050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1771839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1267094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0522607</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4766305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1491004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8614307</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5864579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1482411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7320770</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8046056</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1546117</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6970024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8626424</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1561645</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6637306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7966628</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1553677</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6245981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6800339</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1541238</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6078410</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6492555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1537441</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5822068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6067415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1532715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5784940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6013624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1534526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5765953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5952587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1534626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5780761</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5938780</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1536424</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5779189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5885189</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1535779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5781551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5826708</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1535498</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.579552</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.407212366491e-1 -5.736726495596e-3 -2.832476878382e-2 -3.013266621098e-2 -2.059719970064e-3 -7.706399224128e-2 1.660815570606e-1 -1.524761719893e-1 -1.105236437764e-1 -1.289182026107e-2 4.749135769913e-2 -1.281675735299e-2 -3.734802785335e-2 -9.296905784162e-2 1.278950925838e-2 -2.675813180884e-1 1.414329041227e-1 9.962605322525e-3 -1.232433473577e-1 3.686534957918e-2 3.871058628844e-2 1.155853979089e-1 -2.972675302936e-2 -5.736885393857e-2 -1.076321717126e-1 -7.558515206717e-3 5.071890254482e-2 8.806621873255e-2 6.207836870855e-3 -8.479162908564e-2 -4.141437025679e-2 5.125424779954e-2 -7.665161829793e-2 -8.733737340079e-2 4.982618625693e-2 -4.531864996158e-2 2.178428245747e-2 3.531786758815e-2 -5.017701963713e-2 9.592337108082e-2 -3.399749100214e-2 -9.261176176503e-3 7.340523210719e-2 4.078325681060e-2 -1.048641273756e-1 1.028258328677e-2 3.843873914024e-3 1.780181989729e-2 6.036020418991e-2 -4.051805791421e-2 
-1.698619787673e-2 -2.074849606798e-1 -8.334632729732e-2 -1.093467419154e-1 -2.291509656643e-2 7.213836424172e-2 -1.923492472720e-1 5.691067331480e-2 1.719831343568e-1 -2.756263247720e-2 5.011574160234e-2 7.083058982168e-2 7.933399819416e-2 -8.253533113542e-2 -2.827972391904e-3 -5.238207276404e-2 -1.037298117924e-2 9.280401240924e-2 -3.394968391742e-2 -3.452838229820e-2 -2.124187272091e-2 3.687948704631e-2 -1.325983646230e-1 4.020168957624e-2 6.928631283596e-3 1.371279596994e-1 1.824263588821e-2 1.576931411761e-3 -4.620944909923e-2 -1.099280418991e-1 1.203227727977e-1 5.292656484607e-2 7.478697233811e-2 -4.740473412641e-2 -1.977680595173e-1 2.016634392963e-1 -1.254283331400e-1 1.448460443555e-1 -1.333762212414e-1 -1.347586491464e-1 -4.243628878976e-3 1.124248455673e-2 -1.022082086841e-1 -1.104364565235e-1 7.499367108429e-3 -1.380074102504e-1 2.499989713692e-1 -7.524980421064e-2 -3.942184180388e-2 -4.191095446356e-2 1.605699498562e-1 -4.177611138013e-2 4.209259257924e-2 -7.922920445355e-2 -9.700160781663e-2 
-9.630149579837e-2 6.748798658438e-2 -5.864897620300e-2 4.305741889267e-2 -2.956646710612e-2 5.281471035540e-2 1.083585912875e-1 1.184684640835e-1 1.731979577678e-3 3.771087412289e-2 -1.473456969300e-1 1.529766319802e-1 -2.305532967164e-2 7.001404160463e-2 1.362663801738e-1 -4.224432234428e-4 4.234576491436e-2 9.204763480532e-2 -2.317692839488e-2 8.200174697443e-3 9.435578913820e-2 8.202948549014e-3 -1.689946172051e-1 3.679127368358e-2 -1.230600473236e-1 1.099517064571e-1 1.492421199584e-1 -5.499343222824e-3 -9.568381788118e-2 1.005518855880e-2 2.995586318875e-2 8.759253936599e-3 3.241834597612e-2 -9.351270287388e-3 -6.494584578955e-2 -5.688669078056e-2 -4.165712387129e-2 5.832089936926e-3 -3.173109466014e-2 5.072267881481e-2 -8.309111936032e-2 3.433381950909e-2 -2.173886100471e-2 1.420212720491e-1 2.032889898576e-2 2.122895539716e-2 -6.635059008686e-2 4.813667426438e-2 -3.688846274445e-2 3.656194134753e-2 -6.225565244071e-2 -3.838199699845e-2 1.373341083320e-3 5.744416145992e-2 1.595263678671e-1 
1.176814704485e-1 7.810660880915e-2 -2.555356129706e-2 -1.452826338335e-1 -1.945392399584e-2 -2.250020838834e-2 1.405337580828e-1 7.714885905640e-2 -5.088667635624e-2 8.033603408746e-2 8.260780585254e-2 -9.680442337165e-2 1.376156487962e-3 6.892342834033e-2 8.415603047389e-2 -9.101519611001e-2 8.527108243653e-2 -5.811244794536e-3 -6.582703108482e-3 5.376001814976e-3 1.900810962197e-1 -4.240475381428e-2 3.856383807229e-2 -1.783211813205e-1 1.746311288910e-2 9.976951423060e-2 1.703238877225e-2 7.741261690738e-2 8.717616348173e-2 -2.499536569984e-2 -7.480897839461e-2 6.265234616985e-2 4.128919547159e-2 -1.912742278253e-2 3.756496244178e-2 5.163269241050e-2 2.833304924687e-2 6.724410827047e-2 -7.097410062461e-2 -7.518447691008e-2 7.744590464407e-2 1.116118293070e-1 -1.535905671861e-1 6.902696705652e-2 -1.144259935011e-1 7.249403257730e-2 9.039087530301e-2 -5.273032409031e-2 1.248554190591e-1 -4.473347713466e-2 -1.047665704683e-1 -7.241360456282e-2 3.914073340341e-2 8.151233480375e-2 5.098061214212e-2 
-7.024710402196e-2 -8.315699109034e-2 -1.014266914917e-2 -8.015385897112e-3 3.887556853522e-2 -1.109830086244e-2 3.906325959838e-2 -5.686743043463e-2 1.518130040478e-1 4.176452387488e-2 1.478174894869e-2 -1.435271065244e-1 7.548532315067e-3 -1.036310487008e-1 9.313511044245e-2 -2.827511304582e-3 5.903705564963e-2 8.358562053775e-2 9.251562541649e-2 -9.696907843830e-2 -7.476919318446e-2 -1.568535410319e-1 -4.203150846555e-2 -1.733862317186e-1 5.610827235526e-3 1.010061883755e-1 1.657560946263e-1 -3.863539215481e-2 2.482675814437e-1 -4.786049165084e-2 -2.255049517572e-1 7.839377387611e-3 -4.928724233648e-2 -1.349165713120e-1 -1.898838486371e-2 -6.425374930457e-2 4.228529449620e-2 1.352266371157e-1 -4.132710557940e-2 -6.380611172444e-2 1.746590903644e-1 -2.758928285483e-2 -1.041315648661e-1 5.204537911663e-2 -6.538543950022e-2 3.698941533423e-3 2.352209846282e-2 1.002168397882e-1 8.539018188306e-2 -5.652461132335e-2 6.834101294662e-3 9.376527302845e-4 7.275615820288e-2 2.115422089484e-1 -6.513657714064e-2 
7.625892432805e-2 -2.248759671950e-1 7.273572445914e-2 -2.415780233302e-1 -8.714937040190e-2 3.452881554990e-2 -8.203732330393e-2 5.609408125973e-3 -8.622302549219e-2 8.075943648993e-2 1.351460626654e-1 -8.624486428197e-2 2.587845122028e-2 -2.283925007858e-1 -9.271238288428e-2 -1.345527601186e-1 -1.113792481252e-1 -4.469961242282e-2 -1.123540409456e-1 -1.009673866319e-1 -1.145185539427e-1 -8.349308824257e-2 -4.843051085203e-2 -8.215812114294e-2 7.870557841270e-2 -2.052295340441e-2 4.199693436906e-2 -1.620279456666e-1 9.237289307040e-2 5.887677426483e-2 -1.555268964394e-1 -2.631033007871e-2 -3.115036212530e-2 9.154356807470e-2 -2.058119792849e-1 -1.181819571666e-1 3.581294231636e-2 -3.998999116245e-2 -2.657473558441e-2 1.798754145071e-1 -8.805335586221e-2 1.335595294792e-1 -9.209142058332e-2 -7.326437334689e-2 -2.331281213123e-2 2.081202263925e-1 -1.118645577733e-1 -6.779042664706e-2 -1.352299033407e-1 8.879445932531e-2 5.381525204018e-2 1.588466943899e-1 -3.845236927584e-1 1.099476509619e-2 3.683208994093e-3 
1.524557460060e-1 -2.187990388430e-2 1.442617300356e-1 6.570606242794e-2 -9.453000108351e-2 1.584114809749e-1 7.019963361904e-2 -2.217309491214e-2 -7.616507160338e-2 -2.324340575561e-1 -5.626328502572e-2 1.363822867287e-1 -1.164944185078e-1 7.671529314431e-2 -3.754750242087e-2 1.969287946493e-1 1.471900905279e-1 -1.269925187489e-2 -3.024272676599e-1 -9.617602867657e-2 1.137785460233e-1 -2.216513380753e-1 -4.163840707339e-2 2.088859026543e-1 -1.303206127007e-2 1.317995977527e-1 -1.756147638671e-2 1.704168474621e-1 2.692135910648e-2 -2.904072247403e-2 1.415191629474e-1 -6.506105378205e-2 1.035811139832e-1 -2.169738814236e-1 2.844273583109e-2 -1.746966387708e-1 -1.904940154993e-2 1.180484611102e-1 5.228719647514e-2 -7.687543513228e-2 8.011775639242e-2 -1.284209717628e-1 -4.918863830533e-2 -2.782761068953e-2 7.990969295690e-2 1.913787001211e-2 -5.017128855973e-2 1.923972397818e-1 3.076057727176e-2 -1.049064495742e-1 -1.055051011334e-1 -2.616096023153e-2 2.804879353742e-2 -1.092236937093e-1 1.935632621203e-1 
-5.077515418192e-2 -2.434034571407e-1 7.192930585942e-2 1.248786399165e-1 2.573192624886e-1 3.306780504320e-2 -1.961077912522e-2 6.111902170364e-3 1.067101536619e-1 2.984894691384e-2 2.554212132763e-1 3.816455093880e-2 3.200717839418e-2 -2.159726943318e-1 -6.128704364895e-2 9.533441135244e-3 2.981144025543e-2 -9.439001316941e-3 1.461314837997e-1 2.058382799108e-2 1.130453482904e-1 2.082230847138e-1 2.313600528730e-1 -1.414580238434e-1 1.178244278298e-1 2.082345817242e-3 5.046661699614e-3 -2.466099619072e-1 -9.811867314481e-2 9.724576526704e-2 4.416691515449e-2 -1.992280694768e-1 1.317980910377e-1 -2.283329260714e-1 6.946395497411e-3 -7.345970283383e-3 -2.924359756842e-2 5.323289954186e-2 9.109230235277e-3 -1.639416508032e-1 1.321746901734e-1 1.457658323938e-1 -6.540851222584e-3 -1.646508497986e-2 -1.669267456058e-1 -4.320555933606e-4 3.817076468449e-2 1.073219674590e-1 -1.284727572145e-2 -5.888635029319e-2 -6.908665269409e-2 7.725768444450e-3 -1.164075724967e-1 -1.857986857964e-1 -1.608600555138e-1 
-1.752408371677e-1 -1.232454189260e-1 1.315854701099e-1 1.282574572637e-1 8.828513167726e-2 6.489550893599e-2 -5.440435692858e-2 1.436092568706e-1 8.048137628395e-2 -1.682070239088e-2 1.766997967889e-3 -5.409242435374e-3 7.857417911297e-2 -3.712808590096e-2 1.236405596087e-2 -3.410265834482e-2 4.796178401400e-2 9.868616568315e-2 3.213238789313e-2 1.216828398188e-1 4.442208893533e-2 -6.094199985281e-2 2.037020287945e-1 3.301350318610e-2 1.769384790752e-1 -8.950591059204e-2 -4.694532195079e-2 -1.796693281261e-1 6.735327715578e-2 9.074120141729e-2 4.833581210544e-2 -5.013533320370e-2 1.697182478426e-2 1.234597275575e-1 9.598314012841e-2 -3.405777199956e-2 6.574958166048e-2 -1.201372535152e-1 -2.613970877160e-2 -3.936011248995e-2 -4.660528891178e-2 9.379811102747e-2 3.797955934634e-2 4.542158389780e-2 -1.931938301912e-2 6.268603279909e-2 4.063890776322e-2 -1.824859460532e-1 1.584862744676e-1 -9.117416119892e-2 1.069046554278e-1 -1.208252926363e-1 9.103509458709e-2 3.335148513080e-2 -7.714588677122e-2 
3.032301185115e-2 7.828414329757e-2 -7.841006646995e-2 6.549287351683e-2 -1.501137369718e-1 -3.695870371877e-2 -9.703124839250e-2 9.562791386707e-3 -1.565028254536e-1 2.295177539240e-2 2.697222583467e-2 5.523088263191e-2 -1.477135760689e-1 -3.813544568470e-2 -2.892336763139e-2 -1.403741526500e-1 -1.363347288502e-2 3.560747436301e-1 1.761506697843e-1 3.694721308109e-2 -1.347318845049e-2 -1.095148941414e-1 4.825190791591e-2 3.424036147664e-2 2.623049124032e-2 -3.896777502738e-2 6.224971106335e-2 -1.395259680445e-1 8.355855067948e-2 2.551244768915e-2 -1.762552094812e-2 7.111311260876e-2 2.304734149030e-2 -7.351961424132e-2 6.885727422132e-2 8.707068607421e-3 -1.881284193455e-1 8.503430548069e-2 -1.436810381067e-1 1.948733519842e-2 7.224503179444e-2 -1.586654743832e-2 1.545784844806e-3 4.125064383092e-2 1.438953971547e-1 -9.523580246378e-2 1.050515654178e-1 -2.456223903975e-1 -4.812116087580e-2 7.604578179538e-2 -4.950247421336e-2 2.016100773118e-1 -6.787062285499e-2 -1.092830392362e-1 1.506896995657e-1 
9.371047150322e-2 -1.063820174370e-2 1.118927022589e-1 1.093643529344e-1 -1.086279460604e-1 5.580452557838e-2 -1.294080612829e-1 -1.831636875049e-2 -2.549535572766e-2 -2.348567017655e-1 -8.758811707249e-2 8.003332061689e-2 1.933699667861e-1 -9.846378555753e-2 2.562890833195e-2 1.159775873927e-1 -3.130322722722e-2 8.775592965973e-2 2.163830783058e-2 -1.345838014761e-1 5.281819695471e-2 -1.331528372036e-1 -3.566204113412e-2 2.057692333347e-4 -1.027890071065e-1 8.234406661782e-2 -5.574022826940e-3 -6.616504650852e-2 -3.183062704908e-2 -3.467705454451e-2 1.305339404130e-2 -4.612503450545e-3 7.120741257147e-2 -6.194063614403e-2 -1.092209471175e-2 9.038339784483e-2 -4.660704780988e-2 -2.571937605671e-2 2.907113044523e-2 -2.057882485916e-1 6.476480134120e-2 -5.060878029770e-2 -1.517138187098e-1 -6.670264917593e-2 3.889986465043e-1 3.464589759211e-1 1.688373004284e-2 -7.439742293227e-3 3.548669658639e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">5.447319781853e-2 6.948184304719e-3 -5.643946065393e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.889986465043e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.022942325545e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.889986465043e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018394399500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922480089888e-1 5.103112982509e-1 4.614652990012e-1 7.621021065557e-1 4.539029195793e-1 5.076579640322e-1 1.780499721203e-1 4.888091935933e-1 4.958766720128e-2 3.414505328809e-2 4.147997427576e-3 3.016747233349e-2 4.579944712742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017937829368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949050039830e-1 5.087148409077e-1 4.647115726171e-1 7.614186808464e-1 4.542652428837e-1 4.787132108160e-1 1.814816006891e-1 5.118475245593e-1 4.586728961665e-2 2.661813424306e-2 4.797377835773e-3 3.542984201219e-2 4.916750835799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986144368773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.841068479354e-1 5.898727161670e-1 3.852724249271e-1 5.858070937887e-1 3.828168550450e-1 5.490394719416e-1 2.985204061342e-1 5.213214235189e-1 5.110950386770e-2 6.244855530289e-2 6.004792800535e-2 6.003720351534e-2 5.574393862393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035451882715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093985556941e-1 5.021922054607e-1 4.610514975830e-1 7.732711991231e-1 4.836360825926e-1 5.062557834469e-1 1.775990446806e-1 4.625870008325e-1 4.951572155761e-2 3.119359117516e-2 8.130845199522e-3 2.524880009373e-2 4.537155527596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010335275305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912009793172e-1 5.119803343828e-1 4.511160546312e-1 7.555806806962e-1 4.558519962116e-1 5.104987553794e-1 1.819300834643e-1 4.902938518625e-1 4.822450466285e-2 3.313299111280e-2 4.795565309587e-3 2.872166428470e-2 4.700781399019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989930956017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951954847732e-1 5.844627968321e-1 3.906964687586e-1 5.942378118494e-1 3.930545005515e-1 5.012637912203e-1 2.893327213449e-1 5.579842502033e-1 5.663924484280e-2 5.741575301754e-2 5.858569443935e-2 6.143844883730e-2 4.962398934702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980448762314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917732643288e-1 5.871441774820e-1 3.935277241136e-1 5.792146965661e-1 3.839033835879e-1 5.103754785888e-1 2.875218512639e-1 5.644347023490e-1 5.324298557540e-2 5.069898831932e-2 6.534600313781e-2 6.417981210844e-2 4.908569489320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020459550707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868445641680e-1 5.123308371450e-1 4.567341069558e-1 7.703105296887e-1 4.622962316416e-1 5.002843013643e-1 1.837929483998e-1 4.852113758250e-1 4.781130675129e-2 3.219630584024e-2 5.467287757226e-3 2.957302427860e-2 4.760673089175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990378568940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750072295445e-1 5.200046323199e-1 4.509503407399e-1 7.551691229307e-1 4.293315563209e-1 5.033645119270e-1 1.778748910584e-1 5.143972973523e-1 4.794443136608e-2 3.251968045479e-2 2.403014839262e-3 3.452721969374e-2 4.688464039230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996673676629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734678764912e-1 5.216393343905e-1 4.396859534926e-1 7.481558477728e-1 4.504344518750e-1 5.067229756582e-1 1.826719101173e-1 5.062617448155e-1 4.668225653708e-2 3.406164001804e-2 3.052690069359e-3 3.509481336359e-2 4.874218202750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001769166103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903740857477e-1 5.152871605985e-1 4.347178790915e-1 7.359574142490e-1 4.728848487156e-1 5.151925190149e-1 1.838729641862e-1 4.871688973918e-1 4.658252954427e-2 3.518886686227e-2 6.141187664002e-3 2.909395323077e-2 4.930685980644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977140874203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932524655252e-1 5.857360910217e-1 3.907211826100e-1 5.784208478524e-1 3.895381013957e-1 5.495887979078e-1 2.879805794253e-1 5.259252333300e-1 4.929922514338e-2 5.869608403994e-2 6.456205936513e-2 5.130306118611e-2 5.211714539996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013978794208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062065857096e-1 5.137945713866e-1 4.570556916018e-1 7.453001035452e-1 4.732950730783e-1 5.043377332092e-1 1.659491658959e-1 4.879032418918e-1 4.683536899908e-2 3.270607695196e-2 5.430190259732e-3 2.757329474684e-2 4.759169693229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018590067244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925537872554e-1 5.097223439358e-1 4.583526690001e-1 7.527647552508e-1 4.527708745315e-1 4.834415627699e-1 1.886674778464e-1 5.173789508776e-1 4.520851488532e-2 2.595373960448e-2 4.728315963437e-3 3.605755351139e-2 5.098952181194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983297618111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851553892711e-1 5.908190002151e-1 3.807152571325e-1 5.863013274714e-1 3.801593131396e-1 5.524633807477e-1 2.993217420778e-1 5.191025459295e-1 5.184540519325e-2 6.268895463743e-2 5.820834687481e-2 6.043306160290e-2 5.608389381756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028462635390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046190206457e-1 5.013052869365e-1 4.391102532137e-1 7.559682039152e-1 4.704176493481e-1 5.120588502442e-1 1.961727537962e-1 4.831560411573e-1 4.848485346515e-2 3.464342501112e-2 7.165289036518e-3 2.686638849722e-2 4.849462012299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006436891882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022858509353e-1 5.156765914223e-1 4.529589251144e-1 7.359680860534e-1 4.799125515508e-1 5.045387620961e-1 1.714984053359e-1 4.836325367592e-1 4.541035108474e-2 3.281821065072e-2 7.537450438316e-3 2.650143395570e-2 4.769773648560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996321726273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.425719219299e-1 6.149298710258e-1 3.849611293458e-1 5.587591947223e-1 3.680866270787e-1 5.135336536943e-1 3.355805802806e-1 5.421418157232e-1 5.308576687195e-2 7.595369855541e-2 8.061116654326e-2 8.097790142952e-2 4.512839907241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.953987296566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725063177860e-1 5.544723033681e-1 4.794467792297e-1 6.233737553455e-1 4.329469140176e-1 4.883935803713e-1 1.951362714202e-1 5.279765878190e-1 4.797221074841e-2 2.539233781663e-2 2.187012763634e-2 3.967670963465e-2 4.482340137267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004683397660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813521083821e-1 5.145298549558e-1 4.439938493311e-1 7.586391680196e-1 4.449121511868e-1 5.076031635495e-1 1.868637953113e-1 5.021494338517e-1 4.860361492775e-2 3.289627591338e-2 4.250776094091e-3 3.109883620967e-2 4.779036992685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993830266545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740441423290e-1 5.210778692524e-1 4.460568530293e-1 7.519750812956e-1 4.391262073152e-1 5.089619720342e-1 1.768752235001e-1 5.099857336890e-1 4.810086444388e-2 3.228868019037e-2 1.965230685964e-3 3.622025735122e-2 4.715215142872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002097310072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787517596457e-1 5.167089842683e-1 4.413540410092e-1 7.586062905565e-1 4.491834687712e-1 4.994794348869e-1 1.840784087737e-1 5.086206319156e-1 4.547429179692e-2 3.207562475350e-2 2.731360620501e-3 3.487506100193e-2 5.015795207206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987145983206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769741658140e-1 5.219642822814e-1 4.404556956112e-1 7.362978446423e-1 4.474243029890e-1 5.077577895400e-1 1.794514656290e-1 5.099352543233e-1 4.593671311447e-2 3.474600406866e-2 2.397437835248e-3 3.526142138340e-2 4.854360597417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014348396389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934283805609e-1 5.093356274932e-1 4.394654229915e-1 7.622513159136e-1 4.699099288486e-1 5.124605738460e-1 1.822735328159e-1 4.847371036473e-1 4.727905049289e-2 3.260292468668e-2 5.604152116447e-3 2.716042981599e-2 4.783995316015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015459199238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973428040501e-1 5.079034844466e-1 4.461211154070e-1 7.521341321986e-1 4.648035980766e-1 5.065972077984e-1 1.852113027541e-1 4.917028630417e-1 4.780261168891e-2 3.468388456861e-2 5.470647705914e-3 2.805636346344e-2 4.762918403789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023858943382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952262282306e-1 5.079401875284e-1 4.675522330914e-1 7.734317035227e-1 4.531819735199e-1 4.748588520934e-1 1.783728065559e-1 5.118452417479e-1 4.603667590997e-2 2.587112656798e-2 4.553745190464e-3 3.557041323017e-2 4.941775619317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988885178650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901162907056e-1 5.880202403630e-1 3.872949902158e-1 5.814085364020e-1 4.000102013455e-1 5.471775762412e-1 2.920486740462e-1 5.174898946905e-1 4.988289446779e-2 6.182732403849e-2 6.213579574069e-2 5.734186610644e-2 5.413089428651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978062362176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872263115909e-1 5.919215434741e-1 3.836673607844e-1 5.850583495953e-1 3.866196297765e-1 5.526818015931e-1 2.802306736036e-1 5.302007106651e-1 5.053718786834e-2 5.876218874017e-2 6.078480578249e-2 5.761747454258e-2 5.275432415912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976320190584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889141818928e-1 5.860090753028e-1 3.771490417419e-1 5.891062392947e-1 3.938579593296e-1 5.526094815711e-1 2.910419050179e-1 5.180762213560e-1 5.022903112373e-2 6.086941551728e-2 6.139987128026e-2 5.346630973623e-2 5.359145741953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984140156700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923210128444e-1 5.852408580463e-1 3.951667916552e-1 5.752398863402e-1 3.872140430358e-1 5.412460175801e-1 3.017841658658e-1 5.197545980361e-1 5.162075802942e-2 6.093287101374e-2 6.371066953373e-2 5.746414234862e-2 5.244434237082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035686133208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067757240630e-1 5.056435422271e-1 4.781667245238e-1 7.702176596636e-1 4.729630585832e-1 4.695410276857e-1 1.751566845245e-1 4.962841629587e-1 4.671278176743e-2 2.645376766417e-2 8.582626489455e-3 3.036873058472e-2 4.881964247281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997565586831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722767335380e-1 5.201884174029e-1 4.444208396782e-1 7.509725497449e-1 4.480845607585e-1 4.995798265924e-1 1.854997230852e-1 5.072955628525e-1 4.680950729406e-2 3.454247183696e-2 2.063952944894e-3 3.751660142198e-2 4.831483968084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996367507290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750085055659e-1 5.196643362710e-1 4.484008365490e-1 7.512278285082e-1 4.308484251812e-1 5.058943793133e-1 1.805844061822e-1 5.167660680446e-1 4.778619071157e-2 3.447516119652e-2 2.229359991659e-3 3.586460280179e-2 4.761740697301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012605715336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875463136807e-1 5.134813276734e-1 4.442331144697e-1 7.453717184297e-1 4.705633346623e-1 5.143023895738e-1 1.915115126629e-1 4.805060644292e-1 4.954869650888e-2 3.495582185801e-2 6.294572734024e-3 2.849490865705e-2 4.579593999674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011965697577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890269350912e-1 5.126452278481e-1 4.474896639959e-1 7.580726989223e-1 4.663576010545e-1 5.124003703980e-1 1.847935132267e-1 4.783143735822e-1 4.975117945041e-2 3.396701116663e-2 5.669095424545e-3 2.802255031727e-2 4.545547709904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974098140086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885638848582e-1 5.893539667909e-1 3.787213455013e-1 5.772079706687e-1 3.865378168453e-1 5.551200632220e-1 2.887594717431e-1 5.310201380156e-1 5.009291953137e-2 5.991671010445e-2 6.494932821685e-2 5.187722561837e-2 5.197729896965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998522117724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795903251003e-1 5.168322395791e-1 4.539888035254e-1 7.547823365493e-1 4.423524149701e-1 5.055493059942e-1 1.816369051395e-1 4.979545212455e-1 4.921673824194e-2 3.681537712918e-2 2.473414064200e-3 3.225291854864e-2 4.507681763657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999714445886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792855579455e-1 5.165340849760e-1 4.448094808764e-1 7.649581646599e-1 4.478782055464e-1 5.006484733758e-1 1.762519440707e-1 5.055088392640e-1 4.669447505668e-2 3.289464966330e-2 2.409154513035e-3 3.433930817344e-2 4.750210776448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996069890770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764894344518e-1 5.196078632386e-1 4.398857959290e-1 7.548337591189e-1 4.479521002998e-1 5.081869502651e-1 1.756220615945e-1 5.074970463095e-1 4.679454047955e-2 3.512299668353e-2 1.636571312947e-3 3.420697580754e-2 4.823379527964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997963702460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803945555589e-1 5.168831641725e-1 4.497278813991e-1 7.617348341863e-1 4.363707664929e-1 5.041695040186e-1 1.750959975577e-1 5.094956645146e-1 4.801302942246e-2 3.513516819303e-2 1.891855222237e-3 3.235756675619e-2 4.669371496576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995765397123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825329380956e-1 5.175276097980e-1 4.475210183318e-1 7.553166906545e-1 4.454386431483e-1 5.029684500919e-1 1.700560759732e-1 5.078023418097e-1 4.687754213561e-2 3.649692085828e-2 1.758145141079e-3 3.371116131913e-2 4.775785976547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996242553768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844637392286e-1 5.151110362182e-1 4.463839888520e-1 7.659543731401e-1 4.470628188946e-1 5.087552039982e-1 1.672780385874e-1 4.983886085270e-1 4.832498530953e-2 3.460949216695e-2 1.815984273309e-3 3.241579541903e-2 4.567848915308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993825504314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823977089372e-1 5.176731817316e-1 4.439976488500e-1 7.557016498986e-1 4.470535941323e-1 5.121126034643e-1 1.680299173981e-1 5.016401271786e-1 4.865066058495e-2 3.613919947497e-2 1.617177628365e-3 3.279983686066e-2 4.601219817407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993578116458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757356725009e-1 5.187522567440e-1 4.477594991742e-1 7.448184780741e-1 4.402466647302e-1 5.090516353735e-1 1.881083996075e-1 5.028113463132e-1 4.921628394820e-2 3.571358070244e-2 2.597325701365e-3 3.258313369739e-2 4.618383989102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010073988139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917051801665e-1 5.112931169507e-1 4.706965960037e-1 7.493364573301e-1 4.394431140152e-1 4.752323942747e-1 1.861411672204e-1 5.235681812296e-1 4.625673396731e-2 2.595333268012e-2 5.846983104566e-3 3.575013981261e-2 4.885059138367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999865403068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758467658226e-1 5.185509497342e-1 4.442092244870e-1 7.629956575897e-1 4.446751247622e-1 5.050380569273e-1 1.767928796153e-1 5.065207910152e-1 4.735645707181e-2 3.363579495415e-2 1.814650677274e-3 3.484962051712e-2 4.757942989441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994519627399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760475305684e-1 5.200099959756e-1 4.479249333985e-1 7.489303210895e-1 4.432817586469e-1 5.015516644513e-1 1.825329724259e-1 5.098898961204e-1 4.717008407458e-2 3.305877492278e-2 3.228166469999e-3 3.343846030411e-2 4.745506895149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016733342484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954464149703e-1 5.069548989728e-1 4.859840883398e-1 7.502505222773e-1 4.454099202137e-1 4.601348411895e-1 1.928167085990e-1 5.180780957341e-1 4.550166832016e-2 2.561177834299e-2 7.230830329779e-3 3.510097160800e-2 4.821260358678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990492464702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739266640018e-1 5.205310928398e-1 4.416838595043e-1 7.495185595500e-1 4.382573583668e-1 5.118937675295e-1 1.799435085809e-1 5.086631648052e-1 4.803332071802e-2 3.583161204322e-2 2.854240229802e-3 3.272391314959e-2 4.663140338336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992842948481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759460857798e-1 5.209080696478e-1 4.435717851421e-1 7.502304707413e-1 4.415838078207e-1 5.054433526695e-1 1.785157541150e-1 5.125745738968e-1 4.751645799282e-2 3.244359393834e-2 2.420232534858e-3 3.366463196730e-2 4.802413223452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995917746098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740171694276e-1 5.210641234153e-1 4.491293610581e-1 7.503194463745e-1 4.399465957459e-1 5.023089218935e-1 1.789132762414e-1 5.123978030509e-1 4.731435781806e-2 3.253710218423e-2 2.373530628468e-3 3.786812540387e-2 4.772793285602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025699953582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017113298947e-1 5.021621950648e-1 4.722241913820e-1 7.788745039603e-1 4.487670794647e-1 4.713339563755e-1 1.766023007873e-1 5.122375896564e-1 4.581768708761e-2 2.657837833173e-2 5.653013997995e-3 3.539574528883e-2 4.834198228983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992898776211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802421657798e-1 5.176058071456e-1 4.406091273446e-1 7.571837223781e-1 4.437620681642e-1 5.107393188720e-1 1.746556922214e-1 5.061479299823e-1 4.711453756099e-2 3.426839890650e-2 1.735322996146e-3 3.168284882017e-2 4.715183603908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994867782886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785310543603e-1 5.176230480889e-1 4.400155966606e-1 7.608614985615e-1 4.411638335555e-1 5.072773791628e-1 1.770646469781e-1 5.104958126142e-1 4.723749855685e-2 3.233446604330e-2 2.075546467067e-3 3.257577863378e-2 4.761162320270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000204817024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796005196850e-1 5.178169483986e-1 4.520124696213e-1 7.507452820207e-1 4.427862940620e-1 5.034587069781e-1 1.758506780061e-1 5.089072459240e-1 4.803377648381e-2 3.404463410207e-2 2.286099220989e-3 3.753700640966e-2 4.712515611115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021184662476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988809953872e-1 5.056798944866e-1 4.743775694839e-1 7.601556619790e-1 4.492299555324e-1 4.707288772775e-1 1.852539380607e-1 5.156095649156e-1 4.543347953427e-2 2.578496757803e-2 5.977414434504e-3 3.544787534227e-2 4.862446846398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994726826991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792907853329e-1 5.188312319548e-1 4.485505039151e-1 7.517388416685e-1 4.453777933083e-1 5.066602181672e-1 1.751965698965e-1 5.038298794442e-1 4.834432146769e-2 3.515760854280e-2 2.672386966015e-3 3.251328239236e-2 4.656340393451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993587865655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792087437839e-1 5.182964112854e-1 4.415790097637e-1 7.578868918159e-1 4.422736341929e-1 5.065170970735e-1 1.731131221177e-1 5.120710045521e-1 4.682324640436e-2 3.270559540530e-2 1.830514446683e-3 3.314048524814e-2 4.814210956495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993265650617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765162222669e-1 5.198777409391e-1 4.474861503992e-1 7.514841121325e-1 4.411407767581e-1 5.024656912249e-1 1.787985409851e-1 5.106559416948e-1 4.752453192719e-2 3.329329046119e-2 2.850477928038e-3 3.392354106215e-2 4.724863283763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994425443715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762684083019e-1 5.187134726816e-1 4.500685892433e-1 7.490573756185e-1 4.433746002331e-1 5.041186401608e-1 1.849402701768e-1 5.011196254570e-1 4.896351957391e-2 3.616708980173e-2 2.945428006428e-3 3.305797562617e-2 4.563044883389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009125347152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875991275648e-1 5.125991176792e-1 4.603401660605e-1 7.622957900828e-1 4.408544763228e-1 4.801155205687e-1 1.815451626042e-1 5.219186674355e-1 4.626708400144e-2 2.662278166138e-2 5.042853635690e-3 3.491946871447e-2 4.900513082042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997665998008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752708994730e-1 5.196179251191e-1 4.443658517232e-1 7.515757551692e-1 4.471086280764e-1 5.093968064638e-1 1.795475978422e-1 5.050562483928e-1 4.809987120498e-2 3.398778336083e-2 2.520140976607e-3 3.447844875146e-2 4.664004145450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994980771069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801350813350e-1 5.179485972353e-1 4.444903490068e-1 7.613531791619e-1 4.460257867885e-1 5.093432656543e-1 1.712124251422e-1 5.017822723608e-1 4.836975203874e-2 3.404419893542e-2 1.751446983448e-3 3.215946302444e-2 4.636495340248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001894822186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773827039478e-1 5.189469420819e-1 4.457335033881e-1 7.627053139544e-1 4.465672096332e-1 4.998834966417e-1 1.777370942997e-1 5.054616946552e-1 4.671558582616e-2 3.695128216457e-2 2.031578158224e-3 3.366772852356e-2 4.811068891181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000340046102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828804281157e-1 5.160166111738e-1 4.478922669331e-1 7.581058038572e-1 4.498806625508e-1 4.982103649287e-1 1.739007583781e-1 5.065117594503e-1 4.652647394911e-2 3.375082144723e-2 2.323055803898e-3 3.644380903978e-2 4.789723047414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995276546859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758581654517e-1 5.195557060488e-1 4.443215565051e-1 7.532123963805e-1 4.386058990538e-1 5.082644524638e-1 1.799809548508e-1 5.081194916618e-1 4.828014372922e-2 3.422346342480e-2 2.263029861678e-3 3.584652967185e-2 4.674475775547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010391704317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947565146486e-1 5.094469230983e-1 4.350787742226e-1 7.511590148864e-1 4.719172823947e-1 5.160315309261e-1 1.880566457203e-1 4.818329968621e-1 4.786590602419e-2 3.430632980687e-2 5.837925378804e-3 2.691076475925e-2 4.719109558915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984629642799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900369635932e-1 5.860123892227e-1 3.880156032875e-1 5.778358849230e-1 3.989721822324e-1 5.490519905559e-1 2.975554092223e-1 5.152864886714e-1 5.059677902003e-2 6.074030514664e-2 6.400886649929e-2 5.369068123813e-2 5.282609918632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014770757467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884863503197e-1 5.127699399701e-1 4.653682278045e-1 7.593184900704e-1 4.434309273204e-1 4.802151750301e-1 1.816334361641e-1 5.181913861990e-1 4.646291234713e-2 2.607983565356e-2 4.924955237874e-3 3.894200238828e-2 4.894711896180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016962223234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931906792303e-1 5.100655497257e-1 4.750880811277e-1 7.656104453468e-1 4.361634531643e-1 4.703790182047e-1 1.778950525240e-1 5.239829621364e-1 4.616062324962e-2 2.604092358993e-2 4.585055845613e-3 3.873952590512e-2 4.906085318336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980967789088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908288636083e-1 5.858341992381e-1 3.867849637934e-1 5.858389077983e-1 3.884679299354e-1 5.460394661823e-1 2.941727579590e-1 5.212059569211e-1 5.087930150442e-2 6.004842012940e-2 6.172976113506e-2 5.511683636546e-2 5.402042451798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016329191549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935071764783e-1 5.095384842552e-1 4.388257644210e-1 7.597858006512e-1 4.708792920018e-1 5.129462290247e-1 1.855295378513e-1 4.844328937419e-1 4.769873101494e-2 3.313457365173e-2 5.309183265230e-3 2.744113156456e-2 4.730039362734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010369691941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907056873038e-1 5.096203467551e-1 4.562193681545e-1 7.622367937805e-1 4.413439237369e-1 5.057183823501e-1 1.818892089096e-1 4.999370762012e-1 4.906214628897e-2 3.254756983261e-2 5.090968338498e-3 2.942135286593e-2 4.657686742317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996435744216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748602483593e-1 5.203269552236e-1 4.355633471318e-1 7.533978908347e-1 4.527014683223e-1 5.097022164402e-1 1.772136738532e-1 5.074590183496e-1 4.638375989713e-2 3.424483281425e-2 2.223603184013e-3 3.351052783887e-2 4.884820196671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994765914223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774183011829e-1 5.184149833033e-1 4.357134768012e-1 7.600140838021e-1 4.551508159650e-1 5.078175602332e-1 1.743529127950e-1 5.023597867110e-1 4.597618384603e-2 3.385248775633e-2 2.526001265726e-3 3.279935456448e-2 4.836996599667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016901374479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972409597656e-1 5.084061109871e-1 4.640057974602e-1 7.577965296155e-1 4.452800197581e-1 5.092406171488e-1 1.803127815158e-1 4.908953688374e-1 5.037051627177e-2 3.447745894235e-2 4.341039956863e-3 2.857799790832e-2 4.595617631116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.030158110375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007442100624e-1 5.132281717181e-1 4.644612760851e-1 7.558778462244e-1 4.932997935438e-1 5.060955259167e-1 1.744016932818e-1 4.594249746296e-1 5.012551672179e-2 3.123916161898e-2 1.050740622354e-2 2.464526356583e-2 4.610727078335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979766267264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864112298246e-1 5.904127104019e-1 3.841273373985e-1 5.708008867171e-1 4.003394261716e-1 5.222748600707e-1 2.890535480338e-1 5.551940675240e-1 5.383800589102e-2 5.295479395698e-2 6.225222998356e-2 6.271287447902e-2 4.939429681112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988997923518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982805119671e-1 5.851816360360e-1 3.948149430427e-1 5.829841545835e-1 4.009847789484e-1 5.089824557128e-1 2.902193481900e-1 5.463894728375e-1 5.579974795127e-2 5.673719117760e-2 5.931613972244e-2 6.120237845072e-2 4.810516489799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024241481975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966590756911e-1 5.086697280610e-1 4.635707421666e-1 7.526862600724e-1 4.612912408179e-1 5.044190926869e-1 1.855847529889e-1 4.859067919723e-1 4.963405090577e-2 3.454109072419e-2 5.133766112091e-3 2.936422449124e-2 4.678066528455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988860970570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948253706047e-1 5.847359074066e-1 3.877376161035e-1 5.982764921526e-1 3.762676014992e-1 5.462341884565e-1 2.932247681626e-1 5.254226760970e-1 5.290447176432e-2 5.848735831590e-2 5.580435735229e-2 5.964705249736e-2 5.529311015760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968351216688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843380919450e-1 5.945619820228e-1 3.771391823304e-1 5.554074976083e-1 4.061377324023e-1 5.550212274674e-1 2.940351238195e-1 5.203226971565e-1 4.750550286217e-2 6.207346889000e-2 6.771488675823e-2 5.107690093327e-2 5.301692249222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022460736281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961262210190e-1 5.067920553173e-1 4.673206009707e-1 7.674256206754e-1 4.528906011380e-1 4.754427586784e-1 1.822154752291e-1 5.108254044305e-1 4.577302628277e-2 2.635360965077e-2 5.543164032051e-3 3.600375991142e-2 4.974843894599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992652516517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739948496123e-1 5.199690919838e-1 4.511765619455e-1 7.507445223313e-1 4.391868026465e-1 5.011116158144e-1 1.824545568735e-1 5.082251355826e-1 4.787941422733e-2 3.173528538784e-2 3.000523331862e-3 3.646340538865e-2 4.671075139094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976625715511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863295337942e-1 5.922776033147e-1 3.828488731722e-1 5.663937878163e-1 4.087760037400e-1 5.508162790283e-1 2.884172976709e-1 5.208606745499e-1 4.766546223782e-2 6.102469895351e-2 6.596402255025e-2 5.177809007113e-2 5.347338861212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990512614763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982631556547e-1 5.838676138974e-1 3.925835507313e-1 5.957372426334e-1 3.856619850448e-1 5.405179224503e-1 2.899218124362e-1 5.237027762677e-1 5.130201941569e-2 5.870274017040e-2 5.790426274882e-2 5.776735611815e-2 5.458017719431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018834659651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978053184166e-1 5.056578025700e-1 4.870726561731e-1 7.564015729749e-1 4.472174479259e-1 4.568950590607e-1 1.901333723793e-1 5.166130651005e-1 4.536610575178e-2 2.516288335965e-2 7.164967709521e-3 3.538262941924e-2 4.796177880971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995601786068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826421633553e-1 5.170227383438e-1 4.491323045706e-1 7.528289385073e-1 4.441740116449e-1 4.992609192181e-1 1.780273808541e-1 5.086337801552e-1 4.699235634857e-2 3.232542476480e-2 3.041822773378e-3 3.407246742336e-2 4.744747810838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976403593079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858998695641e-1 5.916129923471e-1 3.876072255390e-1 5.750003109357e-1 3.885057599796e-1 5.487302287652e-1 2.918695981218e-1 5.268105142233e-1 4.908941534639e-2 5.973826349623e-2 6.443807750247e-2 5.382921380523e-2 5.327212345266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029403021513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015977870663e-1 5.091044714824e-1 4.441200103438e-1 7.708090708257e-1 5.073262069735e-1 5.124017509923e-1 1.737201985415e-1 4.509919608768e-1 4.868309590682e-2 3.147695036801e-2 9.423230750013e-3 2.348778411395e-2 4.626050327201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993427483594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803392315965e-1 5.170356762684e-1 4.557681909000e-1 7.443321415302e-1 4.404206981801e-1 5.040969037533e-1 1.869412500686e-1 4.986074832322e-1 4.946052287659e-2 3.554390873566e-2 3.262894764240e-3 3.248533440762e-2 4.513324728018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989885800913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754682164641e-1 5.201093121557e-1 4.472381670154e-1 7.500503418235e-1 4.404651572570e-1 5.056307743149e-1 1.793031484969e-1 5.075349421774e-1 4.794040652571e-2 3.323417825358e-2 2.904373352933e-3 3.339425307598e-2 4.661252999955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033945458789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128102030338e-1 5.016846174580e-1 4.629593053780e-1 7.610115308079e-1 4.830982590224e-1 5.031618325317e-1 1.837875045665e-1 4.649870305405e-1 4.920941007409e-2 2.988016863574e-2 9.764620830436e-3 2.597909330674e-2 4.561188260326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984457539499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850896941326e-1 5.880754834922e-1 3.913361713509e-1 5.787300783457e-1 3.897041226382e-1 5.415820680971e-1 3.033980240874e-1 5.185462666233e-1 5.040623569721e-2 6.189252820358e-2 6.161792064462e-2 5.865452898424e-2 5.542441720196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019720776999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003431778964e-1 5.058280051822e-1 4.736853787096e-1 7.558973474433e-1 4.510868406222e-1 4.701524619930e-1 1.873112335237e-1 5.132080115696e-1 4.552498015155e-2 2.591356447228e-2 6.007785077386e-3 3.579252958137e-2 4.896946077621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018255878870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947273680935e-1 5.074895039705e-1 4.646330489454e-1 7.542589628812e-1 4.492118192719e-1 4.972603908656e-1 1.931701282882e-1 4.946368766123e-1 4.854118292068e-2 3.140477779768e-2 6.153250743641e-3 3.079423319120e-2 4.597433528828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015382022904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872657287044e-1 5.109512710069e-1 4.575348938752e-1 7.656610598528e-1 4.502733456047e-1 4.981685608502e-1 1.876066818380e-1 4.945591679442e-1 4.815700877511e-2 3.193995321262e-2 6.061832257714e-3 3.053187446601e-2 4.667064451617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986262574174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934503292939e-1 5.850667911155e-1 3.910183538905e-1 5.825428640229e-1 3.894077559642e-1 4.957906816342e-1 2.935113961795e-1 5.697889683403e-1 5.312162158404e-2 4.952004947640e-2 6.646774178050e-2 6.563345412128e-2 5.094256677096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993052551048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971817392376e-1 5.823228927508e-1 3.881519368824e-1 5.944513796074e-1 4.008846121860e-1 4.904613341677e-1 2.965289924305e-1 5.572155816295e-1 5.613339123317e-2 5.502647425146e-2 6.065026977994e-2 6.327407137203e-2 5.076987551992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006519192172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888016809840e-1 5.124668384578e-1 4.536210785987e-1 7.503226962149e-1 4.423776499772e-1 5.062813891166e-1 1.899866657713e-1 4.980440464443e-1 4.869603918763e-2 3.353062992425e-2 5.452734302985e-3 3.044496617387e-2 4.649277701794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016065859414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893340651798e-1 5.118777719820e-1 4.690639404312e-1 7.577254483589e-1 4.423399043218e-1 4.773830745500e-1 1.844099040325e-1 5.213889607028e-1 4.627578293731e-2 2.601116132440e-2 5.086023000110e-3 3.617189952044e-2 4.899792307224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997095083172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734349621410e-1 5.215912254187e-1 4.340251070550e-1 7.525175571585e-1 4.475909770614e-1 5.116385650843e-1 1.809462756255e-1 5.072918458164e-1 4.714856715955e-2 3.406380697223e-2 2.506420051140e-3 3.575563144333e-2 4.858414218481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995455438203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722444118389e-1 5.218211465778e-1 4.450342320518e-1 7.479214834905e-1 4.399681666133e-1 5.030541452180e-1 1.840256062079e-1 5.135234283356e-1 4.663844902406e-2 3.357133072245e-2 3.404785313137e-3 3.555300536103e-2 4.869524744888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015815319513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942776045632e-1 5.085968914628e-1 4.627189160046e-1 7.604851628169e-1 4.428234903876e-1 4.836770388255e-1 1.818752976793e-1 5.189653935049e-1 4.649279626435e-2 2.661771794769e-2 4.780341847494e-3 3.584168717736e-2 4.866298103133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991977187557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744593900528e-1 5.216905149079e-1 4.453800194785e-1 7.480031168811e-1 4.423290118909e-1 5.096883325927e-1 1.779273209961e-1 5.072073506127e-1 4.822724883358e-2 3.415476533935e-2 2.330883947386e-3 3.364917326835e-2 4.693005875603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993441852870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735918288703e-1 5.211894588541e-1 4.441885383072e-1 7.517393922618e-1 4.359019594262e-1 5.059018167452e-1 1.794726444743e-1 5.162325549896e-1 4.778066129676e-2 3.351033051114e-2 2.300782567503e-3 3.391233001471e-2 4.771955455153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996930519002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767878159876e-1 5.188032017079e-1 4.435214229548e-1 7.600646062560e-1 4.412984897611e-1 5.060582018863e-1 1.749802710453e-1 5.102268229836e-1 4.706114243240e-2 3.328715998546e-2 1.981185770987e-3 3.509852407845e-2 4.776167415176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997656719498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784716255969e-1 5.183425237488e-1 4.424387174935e-1 7.602637595244e-1 4.435864929434e-1 5.099767906309e-1 1.732268323916e-1 5.075523182185e-1 4.720382970192e-2 3.329675079880e-2 1.792230474487e-3 3.406880512532e-2 4.743604284969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019024902660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952730976339e-1 5.085454676703e-1 4.668885931837e-1 7.602944072286e-1 4.495348201965e-1 5.034066820432e-1 1.804096708462e-1 4.900249703887e-1 5.015424902706e-2 3.527682429549e-2 4.808920520454e-3 2.858998709112e-2 4.581721253480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993252311105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733434640872e-1 5.206464411438e-1 4.378868041892e-1 7.529060430699e-1 4.522192930804e-1 5.106687608018e-1 1.809414144981e-1 4.995129945939e-1 4.731570298617e-2 3.564614367232e-2 2.797012648663e-3 3.191673744388e-2 4.745149888931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017859288795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978551667848e-1 5.064089820693e-1 4.536160960196e-1 7.510826153663e-1 4.810455289793e-1 5.064873547852e-1 1.906569963021e-1 4.697155500641e-1 4.764229640264e-2 3.207755049927e-2 7.033476844750e-3 2.811160083763e-2 4.612607384004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999415186751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988367830766e-1 5.830627345814e-1 4.011808203219e-1 5.993404849242e-1 3.846283770382e-1 5.098945245876e-1 2.912231368061e-1 5.479363867622e-1 5.737805718621e-2 5.941072906521e-2 5.963280786839e-2 5.813979910084e-2 4.875054543216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018818707773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887792397186e-1 5.144451473609e-1 4.660643352346e-1 7.471746672968e-1 4.652321999939e-1 5.008919824972e-1 1.897647971111e-1 4.835111499013e-1 4.828209529784e-2 3.340371282355e-2 7.005434222103e-3 2.724786764622e-2 4.701607866921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986323792514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880122969102e-1 5.885246065915e-1 4.090336992517e-1 5.633534917191e-1 3.890107043958e-1 5.080649424752e-1 2.995743162642e-1 5.564631255883e-1 5.315986379555e-2 5.091769392307e-2 6.750551957628e-2 6.556823179054e-2 4.713530023201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989190201282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996146725446e-1 5.829567217657e-1 3.923064034445e-1 6.006750828512e-1 3.860706087148e-1 5.145099515222e-1 2.869561035414e-1 5.490155371189e-1 5.742527276145e-2 6.021765943466e-2 5.550976294412e-2 5.458093735887e-2 4.935148727974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018933303485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932996460179e-1 5.080948029220e-1 4.525181165997e-1 7.540835197029e-1 4.812747447367e-1 5.098025488225e-1 1.907394828450e-1 4.676232574531e-1 4.794696327023e-2 3.311162453409e-2 7.164738012859e-3 2.757910908762e-2 4.569474948039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992507730879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796154451235e-1 5.179179516355e-1 4.452895413824e-1 7.567075265898e-1 4.377553875859e-1 5.069075824434e-1 1.742074049760e-1 5.125042906372e-1 4.744122231474e-2 3.198771017930e-2 1.937958539657e-3 3.272413929458e-2 4.751157017671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990894296946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751437430470e-1 5.200832000659e-1 4.363758663152e-1 7.489050121452e-1 4.440136534511e-1 5.097165026059e-1 1.827636991420e-1 5.091592216324e-1 4.610043398983e-2 3.300644617668e-2 2.767553414619e-3 3.382535984245e-2 4.903360511784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994864369094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788295684235e-1 5.198449511218e-1 4.409688329543e-1 7.509656549219e-1 4.531949861135e-1 5.055918818406e-1 1.778542368916e-1 5.031334861746e-1 4.612176804867e-2 3.326854524193e-2 2.945026828373e-3 3.352233384655e-2 4.862309668676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994322066063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769976447720e-1 5.189534778541e-1 4.485529156976e-1 7.529426498084e-1 4.372696761135e-1 5.088337353599e-1 1.789242576368e-1 5.072009321967e-1 4.848428570648e-2 3.325978551727e-2 2.812271675461e-3 3.351289737812e-2 4.657753634660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993048676531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826106329914e-1 5.164511440779e-1 4.458534138204e-1 7.596067379843e-1 4.427774174281e-1 5.021726044767e-1 1.723765488595e-1 5.095944444092e-1 4.667335735284e-2 3.243952002929e-2 2.041452066653e-3 3.272247343640e-2 4.772892959850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995423435883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821780314113e-1 5.167654692649e-1 4.426888581200e-1 7.597911963979e-1 4.457763882769e-1 5.102290320890e-1 1.723211810708e-1 5.047310443430e-1 4.752429684154e-2 3.245406392593e-2 1.743738940714e-3 3.207879068202e-2 4.714134451840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994248764480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774930292716e-1 5.188427480306e-1 4.479167718945e-1 7.532716103831e-1 4.438472425840e-1 5.041223906197e-1 1.794770229898e-1 5.051147463653e-1 4.804600643009e-2 3.279507529435e-2 2.704544592585e-3 3.369601964268e-2 4.692155638125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018314599561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973318257275e-1 5.081562671840e-1 4.822223185873e-1 7.487962042256e-1 4.470017465163e-1 4.656349553809e-1 1.893050339874e-1 5.173068450082e-1 4.559679279695e-2 2.473295851039e-2 6.773385298153e-3 3.675295883112e-2 4.870330750731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996094804780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734284000259e-1 5.210996743950e-1 4.430889645937e-1 7.511501206064e-1 4.457469860188e-1 5.093633459507e-1 1.805164587053e-1 5.061846724682e-1 4.839473690860e-2 3.377409863489e-2 2.519350291689e-3 3.409163084303e-2 4.673636533748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995485288243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752400637835e-1 5.196449862354e-1 4.467969814463e-1 7.547419256399e-1 4.402240999923e-1 5.066704593352e-1 1.795391192594e-1 5.076251105420e-1 4.834215884343e-2 3.402262490719e-2 2.493143827032e-3 3.332505753193e-2 4.681955689961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019069449553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978090057608e-1 5.082613457511e-1 4.513962612369e-1 7.579434536868e-1 4.775047495505e-1 5.022349542120e-1 1.836278713955e-1 4.785532323840e-1 4.755777885468e-2 3.320185131237e-2 5.716670451702e-3 2.826704078398e-2 4.699523417247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995153652741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930237296519e-1 5.862501950490e-1 3.847213053235e-1 5.897937487386e-1 4.000153184787e-1 5.448457741884e-1 2.923347743066e-1 5.181769091674e-1 5.019008319411e-2 6.369295747854e-2 5.813731540643e-2 5.796932501701e-2 5.600221674111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998229793323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730717380675e-1 5.208336135413e-1 4.480482453426e-1 7.565555894990e-1 4.409910399206e-1 5.031992117446e-1 1.807122287149e-1 5.078398728751e-1 4.798695163219e-2 3.448292836410e-2 2.137733327723e-3 3.498688254570e-2 4.738375774757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008962457660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853959563623e-1 5.152439903933e-1 4.725602769516e-1 7.552954005170e-1 4.407196608832e-1 4.707341511754e-1 1.846697792391e-1 5.226046808632e-1 4.588949801977e-2 2.509004812838e-2 6.004836964142e-3 3.560667100742e-2 4.914750715539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974668166666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905496403239e-1 5.902601945226e-1 3.917115777137e-1 5.744390413079e-1 3.832228053877e-1 5.508877010277e-1 2.834190933230e-1 5.312182741888e-1 5.035696881692e-2 5.679513474407e-2 6.428569635611e-2 5.647456285717e-2 5.104747609606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035903691357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104806551287e-1 5.019935750518e-1 4.745049709613e-1 7.668904684517e-1 4.700943978228e-1 4.728392789176e-1 1.800794998885e-1 4.980409931168e-1 4.670217149868e-2 2.665745037775e-2 9.080802031353e-3 2.987565932704e-2 4.866376878259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020308401525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938866858805e-1 5.091423973864e-1 4.445532162271e-1 7.678110458416e-1 4.615026804942e-1 5.059120491606e-1 1.769128219594e-1 4.943745055775e-1 4.766907767564e-2 3.629184635885e-2 4.465593620854e-3 2.972876900077e-2 4.805771234173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002302620558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844027603211e-1 5.142504893933e-1 4.436895184649e-1 7.670899914244e-1 4.505896942915e-1 5.024967150840e-1 1.721277870017e-1 5.014649618822e-1 4.647902139627e-2 3.467192021779e-2 1.936666646469e-3 3.552997969739e-2 4.757311473677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999632418399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762381543157e-1 5.183588484282e-1 4.449101211316e-1 7.502359729859e-1 4.508929564712e-1 5.008889741287e-1 1.844597335897e-1 5.050851602308e-1 4.696865384356e-2 3.477403994031e-2 2.593422264860e-3 3.628181390715e-2 4.794456716144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994016492578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776336894834e-1 5.195672752621e-1 4.487131496134e-1 7.525328778904e-1 4.447140125713e-1 5.068506534546e-1 1.789851775535e-1 4.995851863940e-1 4.911845397293e-2 3.350638374706e-2 2.610557088715e-3 3.424080329203e-2 4.595827225443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986035300204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832964348223e-1 5.900271193955e-1 3.820463381256e-1 5.830167955095e-1 3.939175338764e-1 5.501552091019e-1 2.953363622595e-1 5.225144925302e-1 5.050511437573e-2 6.268799929226e-2 6.098798469197e-2 5.671435359546e-2 5.482956262784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972380308433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924946853987e-1 5.875027274097e-1 3.942730422660e-1 5.775179643241e-1 3.897519839073e-1 5.455390447523e-1 2.863174134701e-1 5.235855189943e-1 4.985963566346e-2 5.679995345485e-2 6.262673770080e-2 5.470561742585e-2 5.140598366545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014585220718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919019928167e-1 5.115618803313e-1 4.737148493604e-1 7.602306604171e-1 4.457440148570e-1 4.687353604032e-1 1.814964026742e-1 5.195104544872e-1 4.618400906561e-2 2.560308476559e-2 5.489428934599e-3 3.538977405975e-2 4.902330854552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996553156245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770885546655e-1 5.190123220832e-1 4.454871384259e-1 7.545977915025e-1 4.464089497912e-1 5.066234097437e-1 1.784661613118e-1 5.046406914816e-1 4.805478782730e-2 3.351596875398e-2 2.345234642446e-3 3.356246170328e-2 4.674968431268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998105239552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751588747774e-1 5.201989895107e-1 4.394818228028e-1 7.559187833498e-1 4.425340124918e-1 5.110700767146e-1 1.781335955522e-1 5.110051845021e-1 4.739289795851e-2 3.330277233715e-2 1.752879683884e-3 3.378813967838e-2 4.836721019248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013458875120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904040564223e-1 5.112062275021e-1 4.395383051803e-1 7.533065862171e-1 4.746720212776e-1 5.147511409816e-1 1.866663075560e-1 4.814065824028e-1 4.802212029088e-2 3.370062799206e-2 5.738766784701e-3 2.728010809027e-2 4.676602442267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993394280317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773968651041e-1 5.197588005639e-1 4.485436361361e-1 7.510042069261e-1 4.389715760304e-1 5.088057769310e-1 1.775591318147e-1 5.063980407480e-1 4.862756420185e-2 3.376377483789e-2 2.576770134488e-3 3.350201751181e-2 4.648611937680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993569857100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795386926975e-1 5.188262109359e-1 4.392256363613e-1 7.510921022496e-1 4.499294654222e-1 5.065321423134e-1 1.782537644255e-1 5.060983667963e-1 4.605482433684e-2 3.342509013400e-2 2.716283133239e-3 3.293747101264e-2 4.893980728148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975113705118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851066873633e-1 5.898657133485e-1 4.101625573886e-1 5.689589576123e-1 3.849353567862e-1 5.046188454082e-1 2.904378629933e-1 5.637333399595e-1 5.300246523705e-2 5.012806187960e-2 6.445491820795e-2 6.173757833967e-2 4.797136059382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014991961104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907418156965e-1 5.114780776522e-1 4.547958887503e-1 7.498076065766e-1 4.554649608404e-1 5.105026704285e-1 1.878397907979e-1 4.914231984100e-1 4.804978362315e-2 3.288392277800e-2 6.285283264303e-3 2.873709063238e-2 4.698187165392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998017287769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723585556122e-1 5.207287274287e-1 4.419960596489e-1 7.564334730131e-1 4.391081519808e-1 5.114289224850e-1 1.783003219107e-1 5.126448253728e-1 4.775329580615e-2 3.504415880283e-2 1.653954073093e-3 3.285540280900e-2 4.771143882542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001488324306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797054162497e-1 5.164120463516e-1 4.479599666840e-1 7.643110416593e-1 4.392014927940e-1 5.074945141913e-1 1.748965427494e-1 5.063445449659e-1 4.849930309902e-2 3.570593077990e-2 1.700696172872e-3 3.292083678744e-2 4.633599182185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995467820658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724612099698e-1 5.214567365859e-1 4.371896566133e-1 7.500333667492e-1 4.486222182985e-1 5.146731167054e-1 1.812796839428e-1 5.027962877294e-1 4.787453102099e-2 3.636832475054e-2 2.456927453569e-3 3.302862799661e-2 4.722713284210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018718041660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907767922198e-1 5.089783053343e-1 4.616955554562e-1 7.637611343589e-1 4.473256359773e-1 5.080114870588e-1 1.833168983604e-1 4.907641726393e-1 4.982969770717e-2 3.424620169937e-2 5.492166090941e-3 2.923820964584e-2 4.528178511194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002643873106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797126798857e-1 5.173950353422e-1 4.506603720359e-1 7.587616218218e-1 4.378056204018e-1 5.108243504373e-1 1.747726571093e-1 5.056402962972e-1 4.955908576420e-2 3.702998626031e-2 1.798928837060e-3 3.325944039242e-2 4.542379852050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998693683192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756694082867e-1 5.193041669591e-1 4.436202487486e-1 7.634292221486e-1 4.449151802284e-1 5.049620329239e-1 1.740657360725e-1 5.084428410613e-1 4.713963668661e-2 3.516574580331e-2 1.691461167650e-3 3.251114555528e-2 4.777685755011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012725743358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923749833396e-1 5.106221343163e-1 4.428577812702e-1 7.436219507320e-1 4.751127941106e-1 5.128905795398e-1 1.905166212787e-1 4.818695996630e-1 4.764140635125e-2 3.389990360533e-2 6.655787720549e-3 2.771429750967e-2 4.694790392090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997379645528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769823582572e-1 5.189198338774e-1 4.381976384346e-1 7.587600510175e-1 4.420702844510e-1 5.113245952825e-1 1.762828794326e-1 5.105268994351e-1 4.722366639350e-2 3.324568570522e-2 1.796954523219e-3 3.381464677853e-2 4.823415194004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994732864480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765450759732e-1 5.203598474014e-1 4.409216241126e-1 7.506384891293e-1 4.437033430114e-1 5.105972659586e-1 1.747546959701e-1 5.121290862886e-1 4.737059269162e-2 3.377842055179e-2 1.799898283947e-3 3.420122476255e-2 4.793330034457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999228859639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772752274276e-1 5.179662275908e-1 4.416965012135e-1 7.596909856420e-1 4.391516971941e-1 5.101252915192e-1 1.789537725682e-1 5.103148516633e-1 4.803749680021e-2 3.325731589471e-2 2.179214214269e-3 3.367531020726e-2 4.690496770369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987836617276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908126653774e-1 5.867246606025e-1 4.010267202519e-1 5.821625435437e-1 3.892240806355e-1 5.393302004486e-1 2.947023547989e-1 5.212266781106e-1 5.072517025451e-2 5.881430130759e-2 6.276525168034e-2 5.811295813944e-2 5.220903212457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975124174360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875947894799e-1 5.870646885815e-1 3.829430167439e-1 5.801698179561e-1 4.013801671038e-1 5.496493628009e-1 2.915140374025e-1 5.174718368460e-1 4.913331042300e-2 6.190584688531e-2 6.056406941802e-2 5.218422795396e-2 5.354900276502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016657877553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946086415837e-1 5.075616932661e-1 4.606302412565e-1 7.638332993444e-1 4.470332900566e-1 4.804555351125e-1 1.817602474666e-1 5.188697293631e-1 4.637956767827e-2 2.682474350873e-2 4.671398227419e-3 3.490673980777e-2 4.912275088159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993581426053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736722934501e-1 5.205145385371e-1 4.485113506509e-1 7.511621445734e-1 4.353230272498e-1 5.073990452388e-1 1.802781499395e-1 5.107169822614e-1 4.924151852034e-2 3.309134486677e-2 2.388914097885e-3 3.447348445812e-2 4.680863220853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023244535113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980716038090e-1 5.077645710520e-1 4.615329925885e-1 7.692816500468e-1 4.573154389918e-1 4.801269250071e-1 1.737996301846e-1 5.115671328514e-1 4.619250620299e-2 2.672952505386e-2 3.269553647780e-3 3.728845580470e-2 5.030454987200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015875674366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973810564058e-1 5.080674996465e-1 4.393679870551e-1 7.613663951502e-1 4.673822752352e-1 5.159853294028e-1 1.791383435832e-1 4.848207137027e-1 4.919165565472e-2 3.358290392326e-2 4.047141713399e-3 2.857986190885e-2 4.696451098373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993122943686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788553505752e-1 5.189762878346e-1 4.492748552620e-1 7.527602635482e-1 4.387265616434e-1 5.060116068105e-1 1.767276106124e-1 5.073552075978e-1 4.839545119488e-2 3.400186610840e-2 2.430533041496e-3 3.333474078684e-2 4.627260867041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996945041839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783763416426e-1 5.181653623442e-1 4.409712680833e-1 7.597735613293e-1 4.446069688218e-1 5.098179107470e-1 1.749662780407e-1 5.073909458718e-1 4.831550985523e-2 3.267448122651e-2 2.325260957287e-3 3.195383212394e-2 4.760732079556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978356256094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.814598063608e-1 5.911404881565e-1 3.947549251969e-1 5.740793194938e-1 3.836078787750e-1 5.439257031814e-1 2.983729041775e-1 5.276577882805e-1 5.111635194832e-2 5.895802852184e-2 6.250432452087e-2 5.814887660286e-2 5.262986087787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013948532926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938214845724e-1 5.092786839999e-1 4.471983052650e-1 7.555076947254e-1 4.632353643732e-1 5.075226596779e-1 1.838773950539e-1 4.901044030055e-1 4.807098418850e-2 3.348962205108e-2 5.037353883542e-3 2.924760768563e-2 4.755697444423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990065515260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735076518608e-1 5.219612425010e-1 4.389095391670e-1 7.475782281714e-1 4.431698246526e-1 5.119647861297e-1 1.795320771357e-1 5.090717212368e-1 4.795316035512e-2 3.336586288665e-2 2.375329322408e-3 3.337986756980e-2 4.729622427117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992707125491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739684655790e-1 5.198540902437e-1 4.489212591803e-1 7.509309635377e-1 4.336811451033e-1 5.041260484206e-1 1.836845141343e-1 5.143450156180e-1 4.790481047838e-2 3.213538460652e-2 3.028407155703e-3 3.337035443389e-2 4.675666699986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015817219530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978078149111e-1 5.079923088467e-1 4.491013444076e-1 7.504589898234e-1 4.774368755661e-1 5.050274546563e-1 1.870292385224e-1 4.796577987294e-1 4.713083884107e-2 3.275014960501e-2 6.786604590577e-3 2.761790490468e-2 4.701989612550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979560038674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854408151308e-1 5.879044728884e-1 3.860324033522e-1 5.749868726264e-1 4.015235647356e-1 5.457519489510e-1 2.973971447132e-1 5.193825367036e-1 4.880699747544e-2 6.193715682993e-2 6.312676100003e-2 5.388192185952e-2 5.338744240770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016159485511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946637809443e-1 5.089127409731e-1 4.639306657343e-1 7.597080064934e-1 4.476172114311e-1 4.796354747617e-1 1.802025897329e-1 5.190513752689e-1 4.641881926800e-2 2.639596270606e-2 4.778700848034e-3 3.606922922139e-2 4.877492812786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999243645535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759304038397e-1 5.189868561506e-1 4.441069247327e-1 7.603701196801e-1 4.396530429924e-1 5.071611535973e-1 1.793644731316e-1 5.075094626973e-1 4.812109103426e-2 3.383006994517e-2 2.327573401082e-3 3.476923052723e-2 4.711324380522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994148474751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781672052439e-1 5.186795204875e-1 4.440092038560e-1 7.571181534504e-1 4.439567422884e-1 5.085375455959e-1 1.740461535763e-1 5.077763088058e-1 4.748670584756e-2 3.212016210664e-2 1.996582594764e-3 3.288689736396e-2 4.736729353440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998719469791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795625300542e-1 5.175251257975e-1 4.452382397327e-1 7.561308836231e-1 4.417203267652e-1 5.055448043291e-1 1.789243056856e-1 5.101375061354e-1 4.718555961959e-2 3.270783264813e-2 2.562021461993e-3 3.361010103157e-2 4.787023290668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998924681702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780143184626e-1 5.181289561484e-1 4.548016798456e-1 7.548339871756e-1 4.408382852467e-1 4.974784408369e-1 1.781683115226e-1 5.104719036017e-1 4.714488911842e-2 3.292369654910e-2 2.925355556573e-3 3.598330142049e-2 4.721155621737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019193510649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927953204746e-1 5.088182329503e-1 4.653556031478e-1 7.606247598071e-1 4.443874268265e-1 4.803677587865e-1 1.828044264182e-1 5.214014450214e-1 4.628937742407e-2 2.675286504766e-2 4.924044425425e-3 3.570633794614e-2 4.896591237368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995072408359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788209423742e-1 5.185771996474e-1 4.380221072219e-1 7.523828774046e-1 4.487775470459e-1 5.067405244987e-1 1.784708492009e-1 5.079828124161e-1 4.622164404024e-2 3.308790403021e-2 2.708736448487e-3 3.437699609719e-2 4.890226793318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995079828605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790254149384e-1 5.180626161005e-1 4.465089716348e-1 7.590121654710e-1 4.388041004726e-1 5.083822533270e-1 1.730724681613e-1 5.101220398336e-1 4.802239975567e-2 3.218027525846e-2 1.959793541800e-3 3.298280153878e-2 4.694452857092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997779110367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804052911756e-1 5.166948361847e-1 4.489417074028e-1 7.579466234037e-1 4.422068067916e-1 5.053028188859e-1 1.759694279408e-1 5.062734868278e-1 4.784379960210e-2 3.253482854572e-2 2.390081439030e-3 3.467822578284e-2 4.659117638467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996488652653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790580932404e-1 5.182101141253e-1 4.386229217790e-1 7.609488796767e-1 4.429477526458e-1 5.113415615706e-1 1.727576864320e-1 5.096880223306e-1 4.770375753449e-2 3.310418657786e-2 1.786916984833e-3 3.288837548777e-2 4.743038426754e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997973861342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214925955516e0 4.010988461910e-1 1.178303148606e0 1.131652053176e0 1.876605377816e0 1.414948929776e-1 7.646384687206e-2 -7.049978131393e-2 5.298391025472e-3 1.712675087737e-2 1.239304893037e-2 9.713125244183e-3 3.398205424655e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988137811001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206630719447e0 4.053929731259e-1 1.691238602429e0 1.131574493044e0 1.351412967670e0 -1.240577706364e-2 7.457528082582e-2 9.229709249218e-2 3.932760291786e-3 1.133309387169e-2 1.265424273213e-2 1.487190526360e-2 4.629456872094e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985224186731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207878367918e0 4.053240671627e-1 1.696134876602e0 1.123298912960e0 1.352740804124e0 -1.295365412661e-2 7.496772998839e-2 9.080544680180e-2 3.801746301635e-3 1.135991085584e-2 1.246028245983e-2 1.491345016045e-2 4.492245523358e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994087514252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210534477282e0 4.029359066371e-1 1.170626215207e0 1.140452220686e0 1.866814058190e0 1.425888946663e-1 7.814334147394e-2 -6.649908575114e-2 5.441807791994e-3 1.728097294608e-2 1.240594465648e-2 9.774531876185e-3 3.588228589332e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989252094222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219215153422e0 3.986479176884e-1 1.685972662850e0 1.133251632350e0 1.348544655103e0 -1.089874848270e-2 7.835473507686e-2 8.878981967186e-2 4.065243207890e-3 1.122755386007e-2 1.245569457650e-2 1.474951896589e-2 4.876255931661e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995816397738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219344948418e0 3.982066601965e-1 1.699466774591e0 1.125535145093e0 1.361040708149e0 -1.594477635836e-2 7.308258111732e-2 8.807945463701e-2 4.017296326444e-3 1.111827154212e-2 1.256902168416e-2 1.464758264274e-2 4.652729699218e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993648359950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229282383882e0 3.941220862521e-1 1.171405491626e0 1.136550309679e0 1.869802076791e0 1.383930932232e-1 7.466285011844e-2 -6.739342559042e-2 4.866190309437e-3 1.671224008783e-2 1.245914924006e-2 9.189178745037e-3 3.596735586072e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002110294699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231137792230e0 3.936460406756e-1 1.668567678509e0 1.122401436403e0 1.401794939107e0 -9.731793555261e-3 7.543146909773e-2 7.123838474440e-2 3.725704382771e-3 1.136463143968e-2 1.219867585737e-2 1.545592593454e-2 4.879409872702e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963031963499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181999346758e0 4.196667390194e-1 1.155539651066e0 1.105409502613e0 1.843464393096e0 1.724531895684e-1 8.510363020392e-2 -5.090218201511e-2 5.356054071083e-3 1.712142224485e-2 1.429589205631e-2 9.526928060201e-3 3.997396757028e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995224680151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225872547776e0 3.971896819407e-1 1.660091333781e0 1.118217601576e0 1.394327566580e0 -5.211431804694e-3 7.953820224297e-2 7.650065925396e-2 4.032386447061e-3 1.152834940305e-2 1.241673256248e-2 1.559130163112e-2 5.129748761251e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976130938838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200053331326e0 4.104142522922e-1 1.685355412263e0 1.110104424909e0 1.356591709758e0 -6.629460201560e-3 7.990136434443e-2 9.229534629871e-2 3.867859031672e-3 1.145135625264e-2 1.278452328862e-2 1.528715719761e-2 4.653662077223e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975933892304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190170515309e0 4.147264502369e-1 1.689524871629e0 1.115745665617e0 1.342226038109e0 -6.662542297398e-3 7.939570469177e-2 1.022034427090e-1 4.060251872860e-3 1.144701494852e-2 1.329593282452e-2 1.505166752347e-2 4.748879130007e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976460945118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202106305351e0 4.088985836645e-1 1.692383510948e0 1.105800279597e0 1.346630013842e0 -9.606004557593e-3 8.058644498258e-2 1.012150811704e-1 4.185887512531e-3 1.132959317600e-2 1.294207262651e-2 1.509031948451e-2 4.898857320185e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968897391271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193787238738e0 4.142157945158e-1 1.682898657817e0 1.108010928902e0 1.334830314276e0 -2.655307783617e-3 8.368130684611e-2 1.051587603982e-1 4.085950309430e-3 1.145673100244e-2 1.330348543891e-2 1.521080728590e-2 4.912723523710e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994159583571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226609956243e0 3.951655687778e-1 1.691118973475e0 1.134879262948e0 1.348546284237e0 -1.248728612117e-2 7.651998099637e-2 8.670558975827e-2 3.949880586065e-3 1.111597283877e-2 1.252334843011e-2 1.470732108800e-2 4.804730314192e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983767001867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210909340109e0 4.032713105488e-1 1.168990569710e0 1.125934279943e0 1.856782867054e0 1.516020921019e-1 7.887641984263e-2 -6.086607806345e-2 5.268827066148e-3 1.669211528414e-2 1.312364263717e-2 9.323349962514e-3 3.858265670656e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.152200451026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.420910935356e0 2.723719015602e-1 1.503880895681e0 1.160591229415e0 1.904862164312e0 -4.707384346374e-2 3.726827921996e-2 -1.345680320352e-1 2.308016344764e-3 1.235454897781e-2 1.020990532286e-2 7.710599912376e-3 1.373850422147e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974462497626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193953670019e0 4.130793808644e-1 1.686422394698e0 1.114622344658e0 1.341892321267e0 -5.492575280877e-3 7.908021412712e-2 1.021546811054e-1 4.203812475265e-3 1.144112173443e-2 1.324492303499e-2 1.507627878168e-2 4.783930140954e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.791222184201e-2" y3="-2.473679837698e-2" z3="7.514134837406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187859797919e0" y3="6.901504280406e-1" z3="5.867861543463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169009207408e0" y3="2.125705713723e0" z3="-1.884703257005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.096141618450e-2" y3="2.886805450465e0" z3="9.594784547646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519542046296e0" y3="-1.441926907005e-2" z3="1.230676525182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272593861439e0" y3="6.807729387406e-1" z3="-1.524031038053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275251555772e0" y3="2.182151452048e0" z3="-8.471141331598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510344673091e0" y3="2.861943542135e0" z3="2.354290632826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950700785911e0" y3="8.158507875174e-4" z3="1.353911580757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714041511219e0" y3="7.100741584366e-1" z3="1.329193380563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685178084573e0" y3="2.131657852802e0" z3="1.633643128926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910186062888e0" y3="2.866628893132e0" z3="-6.471474131271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378723099673e0" y3="-2.580813370072e-2" z3="4.962988287779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183124188089e0" y3="6.700740311433e-1" z3="4.711032256471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203447399545e0" y3="2.114732426948e0" z3="-1.840997624403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420158707692e0" y3="2.841712957413e0" z3="1.218552892528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880099601047e0" y3="-1.987589080695e-2" z3="1.338842208137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638493341888e0" y3="7.027122663951e-1" z3="-2.326636642203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626534472683e0" y3="2.133997020953e0" z3="1.466086955105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850799681770e0" y3="2.832163718259e0" z3="3.315272144677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230108753952e1" y3="-1.648268875024e-2" z3="2.368604943231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106481315827e1" y3="6.867010366777e-1" z3="2.510672204023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633293879e1" y3="2.129200797004e0" z3="3.109896337742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226198696765e1" y3="2.851844674798e0" z3="2.432013241841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471876466380e1" y3="1.022499815183e-2" z3="3.030803447963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351638619389e1" y3="6.841158141199e-1" z3="1.443084837706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348617453880e1" y3="2.130424894950e0" z3="-7.390740855335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476347835810e1" y3="2.887360167939e0" z3="-4.723509154787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724579417904e1" y3="1.181609417380e-3" z3="-2.216325325723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595217341967e1" y3="7.517359898006e-1" z3="-2.228585836225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599852871520e1" y3="2.164204963010e0" z3="1.189039038843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719129856842e1" y3="2.838716985932e0" z3="2.092229286670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969578018895e1" y3="2.295500581278e-2" z3="1.141711758097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846396913969e1" y3="7.425572443402e-1" z3="7.186979094863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842151566691e1" y3="2.112975599413e0" z3="1.423863227328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964000216094e1" y3="2.858333832081e0" z3="-1.026317392144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396160607498e-2" y3="4.255762596278e0" z3="2.200579942539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232898790585e0" y3="4.970699830256e0" z3="2.151387499633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226675138258e0" y3="6.396516924955e0" z3="2.567959543368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.752834849775e-4" y3="7.100653426147e0" z3="2.667393841916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491408192366e0" y3="4.275278824563e0" z3="3.279297624300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254231031172e0" y3="4.982563739204e0" z3="2.995527232832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240030221873e0" y3="6.377144283683e0" z3="3.005169340367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473716867733e0" y3="7.106411157383e0" z3="2.859718909532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937321782512e0" y3="4.281517153123e0" z3="2.405412992410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719812250307e0" y3="4.978107124848e0" z3="3.611652830944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729113017863e0" y3="6.398178548715e0" z3="3.025371130545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930375629649e0" y3="7.072810323193e0" z3="1.146776744832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394703437479e0" y3="4.235173363228e0" z3="2.286416336829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159288819103e0" y3="4.957344206416e0" z3="2.384546303583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168399505514e0" y3="6.380814005519e0" z3="1.835807857594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389748172697e0" y3="7.062559392169e0" z3="1.021739694379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842998142952e0" y3="4.245428522012e0" z3="3.649635206594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616225170774e0" y3="4.951176238045e0" z3="3.186215139055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609216059328e0" y3="6.362634158235e0" z3="2.315155638762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845819156973e0" y3="7.056032213834e0" z3="1.594196913311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228912736628e1" y3="4.257207461574e0" z3="2.995929563710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106859355989e1" y3="4.960407524788e0" z3="3.677755756085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105513992802e1" y3="6.383881355117e0" z3="2.915987710829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229640469153e1" y3="7.112612088968e0" z3="2.880901480479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475205876506e1" y3="4.310199741170e0" z3="2.203847036674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352968492928e1" y3="4.990504145055e0" z3="2.886949953783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353326732206e1" y3="6.399015144524e0" z3="3.534654808913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476134693982e1" y3="7.108547037640e0" z3="3.380585031271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721547415168e1" y3="4.276130073966e0" z3="1.870186175695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597704126693e1" y3="4.998526576193e0" z3="2.079570083469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596359999860e1" y3="6.399192049881e0" z3="2.210824342426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716859459183e1" y3="7.138941988893e0" z3="-9.802012035759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966758088688e1" y3="4.284455248028e0" z3="1.644996650395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842713550945e1" y3="4.954635665121e0" z3="1.557199255829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846175248584e1" y3="6.382835203645e0" z3="-1.187946054205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968681975848e1" y3="7.116751457039e0" z3="1.581737735188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.354649437386e-2" y3="8.496657345546e0" z3="1.552418260113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230711122542e0" y3="9.225683323967e0" z3="1.804932204029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232066863910e0" y3="1.066154560279e1" z3="1.786339985724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.396265878920e-2" y3="1.137817100856e1" z3="9.218086139122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443266454850e0" y3="8.480670252403e0" z3="1.938076854002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215484931354e0" y3="9.187290487809e0" z3="-9.627832916822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244631403268e0" y3="1.067183423628e1" z3="-1.397114297896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495231675673e0" y3="1.136944737964e1" z3="1.887582129913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895243709286e0" y3="8.482420403129e0" z3="-2.641115524579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644233803364e0" y3="9.234885279363e0" z3="-1.100573778137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691367442347e0" y3="1.066734449362e1" z3="1.746802326474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919876695548e0" y3="1.135519217516e1" z3="2.606090203810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406300243553e0" y3="8.495444581883e0" z3="-1.699422039716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150814007840e0" y3="9.253744165862e0" z3="-2.835512795098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153841034217e0" y3="1.066888297688e1" z3="1.054920421234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368632358254e0" y3="1.133679168494e1" z3="2.270321019515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830072744204e0" y3="8.477972322755e0" z3="-1.550585803416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620632085094e0" y3="9.240892950435e0" z3="8.746293204859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618368293028e0" y3="1.061086521820e1" z3="1.732608067603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858834823054e0" y3="1.132933207882e1" z3="2.380531440395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231762110805e1" y3="8.476009291541e0" z3="8.880497010857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111425231124e1" y3="9.232155706058e0" z3="-2.190879515546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108822572191e1" y3="1.066295880420e1" z3="8.686394624319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228932061522e1" y3="1.136131327069e1" z3="1.546195224698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479228499074e1" y3="8.519252200170e0" z3="2.037275461998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356053454995e1" y3="9.165012276431e0" z3="-1.351626824931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353459693436e1" y3="1.069752361198e1" z3="-1.909884016987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477635983707e1" y3="1.139267690477e1" z3="4.277501717135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720970569192e1" y3="8.564754077806e0" z3="1.797463692686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598442100398e1" y3="9.250886103752e0" z3="1.814093686548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598774111802e1" y3="1.067653365040e1" z3="7.754839449786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723105930667e1" y3="1.134024022402e1" z3="1.193154556815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966123103711e1" y3="8.517156771408e0" z3="1.956168674187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842932823023e1" y3="9.235023563812e0" z3="2.183490404042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843434553065e1" y3="1.065763641895e1" z3="2.369140692256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967225505467e1" y3="1.136653288599e1" z3="2.448896916454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.914812853250e-3" y3="1.275683243047e1" z3="9.053199579272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206173708790e0" y3="1.349621180493e1" z3="2.191112844447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221218938385e0" y3="1.489857482430e1" z3="9.054893177945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.202030179460e-3" y3="1.560942660860e1" z3="-3.035377618390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490159585204e0" y3="1.276146759141e1" z3="2.443862667272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261559876129e0" y3="1.344061948702e1" z3="-1.417435447493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283336691062e0" y3="1.490129517815e1" z3="-2.558303498284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491373577333e0" y3="1.562437484792e1" z3="1.198928155663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922105548035e0" y3="1.277070981000e1" z3="3.689729443664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692822424751e0" y3="1.347813899897e1" z3="3.287245018783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688656882181e0" y3="1.491095479783e1" z3="2.782096623764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921990120565e0" y3="1.560505543046e1" z3="2.687410196429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378485701952e0" y3="1.275815526717e1" z3="3.478043974611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158081882718e0" y3="1.347401028933e1" z3="3.733600566466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157182137393e0" y3="1.488729130541e1" z3="3.091426783202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385139219752e0" y3="1.555872734273e1" z3="1.800443779137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849811645997e0" y3="1.273920739696e1" z3="3.206997616032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604824019241e0" y3="1.345971236045e1" z3="3.223389276698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591083962738e0" y3="1.486153966408e1" z3="2.064318914436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818550101216e0" y3="1.558543838986e1" z3="-1.358749001173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229893241630e1" y3="1.275937567330e1" z3="3.204445446478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106383737951e1" y3="1.343039530013e1" z3="3.035260101983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109518036871e1" y3="1.483799062967e1" z3="-4.458247333501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233289299836e1" y3="1.557563784363e1" z3="9.031875156424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473764261052e1" y3="1.278860211691e1" z3="1.582917586566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353360710790e1" y3="1.348076808402e1" z3="2.579160571650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352984277679e1" y3="1.491111259072e1" z3="2.238103356752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731416076e1" y3="1.563588708423e1" z3="2.645938455999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725963123890e1" y3="1.277955175195e1" z3="-9.534111400663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597402771038e1" y3="1.352583103680e1" z3="-5.915466652360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599990448915e1" y3="1.494540934053e1" z3="2.641254637623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721734230690e1" y3="1.563116136064e1" z3="3.055306899004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967715822178e1" y3="1.279040252633e1" z3="2.860247303249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847683475733e1" y3="1.351161360156e1" z3="2.227638590747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845704647754e1" y3="1.491011187664e1" z3="2.733680568620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968922860450e1" y3="1.561173542499e1" z3="2.052351754712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.162296990925e-2" y3="1.708199788014e1" z3="-2.004457126498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229049495393e0" y3="1.776402040984e1" z3="1.186696141329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212683165440e0" y3="1.916768682618e1" z3="1.726092805280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.545131649674e-2" y3="1.985699961111e1" z3="1.387256043870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475342934612e0" y3="1.702883059874e1" z3="1.640978663572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271335826261e0" y3="1.776459644526e1" z3="5.590811852136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267263885327e0" y3="1.914417217104e1" z3="1.397990534501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509704674591e0" y3="1.985075780699e1" z3="2.016036027599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903488678163e0" y3="1.700063642981e1" z3="1.586451118442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709838198512e0" y3="1.772433341196e1" z3="2.229586010111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723093824291e0" y3="1.914511695399e1" z3="1.957961549413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950204978104e0" y3="1.985757638495e1" z3="1.432219730459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403522736767e0" y3="1.697064712913e1" z3="-2.080740304526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119201560771e0" y3="1.771737726026e1" z3="-1.928776498110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160388391875e0" y3="1.915684720108e1" z3="2.026710908429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381180976348e0" y3="1.983875766009e1" z3="3.931163071713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843679757930e0" y3="1.703896542708e1" z3="3.851690208208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631809968830e0" y3="1.773406271976e1" z3="-4.725082047549e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631065472186e0" y3="1.913116120611e1" z3="1.931460259291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862528503053e0" y3="1.983442260924e1" z3="1.034787811777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229165163036e1" y3="1.698743525253e1" z3="-2.483937739486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105595649321e1" y3="1.772312899516e1" z3="-4.668817013046e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108382225950e1" y3="1.912628273689e1" z3="8.197645040047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231651767464e1" y3="1.984363096253e1" z3="1.189842897928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478768800498e1" y3="1.702941080102e1" z3="1.535747653694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357543193210e1" y3="1.773662827058e1" z3="-2.329429268243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354221242537e1" y3="1.917321445829e1" z3="1.962730340903e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475246823660e1" y3="1.987155363719e1" z3="2.531798930440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722714644234e1" y3="1.704648564695e1" z3="2.914852015358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599664288434e1" y3="1.774718712033e1" z3="1.907747961295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600421292870e1" y3="1.916476663536e1" z3="3.880190282902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721635730472e1" y3="1.983943287079e1" z3="2.349614956618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968917684983e1" y3="1.704747345094e1" z3="1.933818623917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845906863012e1" y3="1.775563951040e1" z3="2.489587847663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845085024195e1" y3="1.916179509877e1" z3="1.607347886442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967513741568e1" y3="1.987745903746e1" z3="1.587623259751e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.376222263224e-2" y3="1.639947385663e1" z3="-1.512981284168e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.715176877994e0" y3="1.724889725868e1" z3="-1.456570908875e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298380207140e1" y3="1.730849648259e1" z3="-1.501604412886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.424481866489e0" y3="1.407154102353e1" z3="-1.462863439744e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045703033646e1" y3="1.511378801707e1" z3="-1.349112132764e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276728625e1" y3="1.321279055385e1" z3="-1.337067865379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291360054388e0" y3="9.909992893051e0" z3="-1.383654167508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.870389040968e0" y3="8.900674920266e0" z3="-1.494338805575e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353808217616e1" y3="9.899892069185e0" z3="-1.392364249816e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126723981306e0" y3="8.824245916038e0" z3="-1.450474648791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044885555470e1" y3="8.816051128231e0" z3="-1.442762474175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779920039978e1" y3="6.764989034215e0" z3="-1.356480834625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864157995235e0" y3="2.531196604100e0" z3="-1.398303798146e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505053415730e0" y3="2.539176450617e0" z3="-1.369226303314e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410987994372e1" y3="2.539927568152e0" z3="-1.330620171697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298710621790e0" y3="1.476916668511e0" z3="-1.373711285405e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.695379342643e0" y3="1.169822082516e0" z3="-1.554108282244e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661385704954e1" y3="4.076174302805e-1" z3="-1.469238632852e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0179,-.0247,.0751;-1.1879,.6902,.0587;-1.169,2.1257,-.1885;.031,2.8868,.0959;2.5195,-.0144,.1231;1.2726,.6808,-.1524;1.2753,2.1822,-.0847;2.5103,2.8619,.2354;4.9507,.0008,.1354;3.714,.7101,.1329;3.6852,2.1317,.1634;4.9102,2.8666,-.0647;7.3787,-.0258,.0496;6.1831,.6701,.0471;6.2034,2.1147,-.1841;7.4202,2.8417,.1219;9.8801,-.0199,.1339;8.6385,.7027,-.2327;8.6265,2.134,.1466;9.8508,2.8322,.3315;12.3011,-.0165,.2369;11.0648,.6867,.2511;11.0663,2.1292,.311;12.262,2.8518,.2432;14.7188,.0102,.0303;13.5164,.6841,.1443;13.4862,2.1304,-.0739;14.7635,2.8874,-.0472;17.2458,.0012,-.2216;15.9522,.7517,-.2229;15.9985,2.1642,.1189;17.1913,2.8387,.2092;19.6958,.023,.1142;18.464,.7426,.0719;18.4215,2.113,.1424;19.64,2.8583,-.1026;.014,4.2558,.2201;-1.2329,4.9707,.2151;-1.2267,6.3965,.2568;-.0008,7.1007,.2667;2.4914,4.2753,.3279;1.2542,4.9826,.2996;1.24,6.3771,.3005;2.4737,7.1064,.286;4.9373,4.2815,.2405;3.7198,4.9781,.3612;3.7291,6.3982,.3025;4.9304,7.0728,.1147;7.3947,4.2352,.2286;6.1593,4.9573,.2385;6.1684,6.3808,.1836;7.3897,7.0626,.1022;9.843,4.2454,.365;8.6162,4.9512,.3186;8.6092,6.3626,.2315;9.8458,7.056,.1594;12.2891,4.2572,.2996;11.0686,4.9604,.3678;11.0551,6.3839,.2916;12.2964,7.1126,.2881;14.7521,4.3102,.2204;13.5297,4.9905,.2887;13.5333,6.399,.3535;14.7613,7.1085,.3381;17.2155,4.2761,.187;15.977,4.9985,.208;15.9636,6.3992,.2211;17.1686,7.1389,-.098;19.6676,4.2845,.1645;18.4271,4.9546,.1557;18.4618,6.3828,-.1188;19.6868,7.1168,.1582;-.0335,8.4967,.1552;-1.2307,9.2257,.1805;-1.2321,10.6615,.1786;-.014,11.3782,.0922;2.4433,8.4807,.1938;1.2155,9.1873,-.0963;1.2446,10.6718,-.1397;2.4952,11.3694,.1888;4.8952,8.4824,-.2641;3.6442,9.2349,-.1101;3.6914,10.6673,.1747;4.9199,11.3552,.2606;7.4063,8.4954,-.1699;6.1508,9.2537,-.2836;6.1538,10.6689,.1055;7.3686,11.3368,.227;9.8301,8.478,-.1551;8.6206,9.2409,.0875;8.6184,10.6109,.1733;9.8588,11.3293,.2381;12.3176,8.476,.0888;11.1143,9.2322,-.2191;11.0882,10.663,.0869;12.2893,11.3613,.1546;14.7923,8.5193,.2037;13.5605,9.165,-.1352;13.5346,10.6975,-.191;14.7764,11.3927,.0428;17.2097,8.5648,.1797;15.9844,9.2509,.1814;15.9877,10.6765,.0775;17.2311,11.3402,.1193;19.6612,8.5172,.1956;18.4293,9.235,.2183;18.4343,10.6576,.2369;19.6723,11.3665,.2449;-.0069,12.7568,.0905;-1.2062,13.4962,.2191;-1.2212,14.8986,.0905;-.0082,15.6094,-.3035;2.4902,12.7615,.2444;1.2616,13.4406,-.1417;1.2833,14.9013,-.2558;2.4914,15.6244,.1199;4.9221,12.7707,.369;3.6928,13.4781,.3287;3.6887,14.911,.2782;4.922,15.6051,.2687;7.3785,12.7582,.3478;6.1581,13.474,.3734;6.1572,14.8873,.3091;7.3851,15.5587,.18;9.8498,12.7392,.3207;8.6048,13.4597,.3223;8.5911,14.8615,.2064;9.8186,15.5854,-.1359;12.2989,12.7594,.3204;11.0638,13.4304,.3035;11.0952,14.838,-.0446;12.3329,15.5756,.0903;14.7376,12.7886,.1583;13.5336,13.4808,.2579;13.5298,14.9111,.2238;14.7773,15.6359,.2646;17.2596,12.7796,-.0953;15.974,13.5258,-.0592;15.9999,14.9454,.2641;17.2173,15.6312,.3055;19.6772,12.7904,.286;18.4768,13.5116,.2228;18.457,14.9101,.2734;19.6892,15.6117,.2052;.0116,17.082,-.2004;-1.229,17.764,.1187;-1.2127,19.1677,.1726;.0255,19.857,.1387;2.4753,17.0288,.1641;1.2713,17.7646,.0559;1.2673,19.1442,.1398;2.5097,19.8508,.2016;4.9035,17.0006,.1586;3.7098,17.7243,.223;3.7231,19.1451,.1958;4.9502,19.8576,.1432;7.4035,16.9706,-.2081;6.1192,17.7174,-.1929;6.1604,19.1568,.0203;7.3812,19.8388,.0393;9.8437,17.039,.0385;8.6318,17.7341,-.0047;8.6311,19.1312,.0193;9.8625,19.8344,.1035;12.2917,16.9874,-.2484;11.056,17.7231,-.0047;11.0838,19.1263,.082;12.3165,19.8436,.119;14.7877,17.0294,.1536;13.5754,17.7366,-.2329;13.5422,19.1732,.002;14.7525,19.8716,.0253;17.2271,17.0465,.2915;15.9966,17.7472,.1908;16.0042,19.1648,.0388;17.2164,19.8394,.0235;19.6892,17.0475,.1934;18.4591,17.7556,.249;18.4509,19.1618,.1607;19.6751,19.8775,.1588;-.0838,16.3995,-1.513;6.7152,17.2489,-1.4566;12.9838,17.3085,-1.5016;1.4245,14.0715,-1.4629;10.457,15.1138,-1.3491;16.6128,13.2128,-1.3371;1.2914,9.91,-1.3837;6.8704,8.9007,-1.4943;13.5381,9.8999,-1.3924;4.1267,8.8242,-1.4505;10.4489,8.8161,-1.4428;17.7992,6.765,-1.3565;-1.8642,2.5312,-1.3983;5.5051,2.5392,-1.3692;14.1099,2.5399,-1.3306;1.2987,1.4769,-1.3737;8.6954,1.1698,-1.5541;16.6139,.4076,-1.4692;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="73">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.791222184201e-2" y3="-2.473679837698e-2" z3="7.514134837406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187859797919e0" y3="6.901504280406e-1" z3="5.867861543463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169009207408e0" y3="2.125705713723e0" z3="-1.884703257005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.096141618450e-2" y3="2.886805450465e0" z3="9.594784547646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519542046296e0" y3="-1.441926907005e-2" z3="1.230676525182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272593861439e0" y3="6.807729387406e-1" z3="-1.524031038053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275251555772e0" y3="2.182151452048e0" z3="-8.471141331598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510344673091e0" y3="2.861943542135e0" z3="2.354290632826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950700785911e0" y3="8.158507875174e-4" z3="1.353911580757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714041511219e0" y3="7.100741584366e-1" z3="1.329193380563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685178084573e0" y3="2.131657852802e0" z3="1.633643128926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910186062888e0" y3="2.866628893132e0" z3="-6.471474131271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378723099673e0" y3="-2.580813370072e-2" z3="4.962988287779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183124188089e0" y3="6.700740311433e-1" z3="4.711032256471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203447399545e0" y3="2.114732426948e0" z3="-1.840997624403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420158707692e0" y3="2.841712957413e0" z3="1.218552892528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880099601047e0" y3="-1.987589080695e-2" z3="1.338842208137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638493341888e0" y3="7.027122663951e-1" z3="-2.326636642203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626534472683e0" y3="2.133997020953e0" z3="1.466086955105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850799681770e0" y3="2.832163718259e0" z3="3.315272144677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230108753952e1" y3="-1.648268875024e-2" z3="2.368604943231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106481315827e1" y3="6.867010366777e-1" z3="2.510672204023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633293879e1" y3="2.129200797004e0" z3="3.109896337742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226198696765e1" y3="2.851844674798e0" z3="2.432013241841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471876466380e1" y3="1.022499815183e-2" z3="3.030803447963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351638619389e1" y3="6.841158141199e-1" z3="1.443084837706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348617453880e1" y3="2.130424894950e0" z3="-7.390740855335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476347835810e1" y3="2.887360167939e0" z3="-4.723509154787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724579417904e1" y3="1.181609417380e-3" z3="-2.216325325723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595217341967e1" y3="7.517359898006e-1" z3="-2.228585836225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599852871520e1" y3="2.164204963010e0" z3="1.189039038843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719129856842e1" y3="2.838716985932e0" z3="2.092229286670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969578018895e1" y3="2.295500581278e-2" z3="1.141711758097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846396913969e1" y3="7.425572443402e-1" z3="7.186979094863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842151566691e1" y3="2.112975599413e0" z3="1.423863227328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964000216094e1" y3="2.858333832081e0" z3="-1.026317392144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396160607498e-2" y3="4.255762596278e0" z3="2.200579942539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232898790585e0" y3="4.970699830256e0" z3="2.151387499633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226675138258e0" y3="6.396516924955e0" z3="2.567959543368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.752834849775e-4" y3="7.100653426147e0" z3="2.667393841916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491408192366e0" y3="4.275278824563e0" z3="3.279297624300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254231031172e0" y3="4.982563739204e0" z3="2.995527232832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240030221873e0" y3="6.377144283683e0" z3="3.005169340367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473716867733e0" y3="7.106411157383e0" z3="2.859718909532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937321782512e0" y3="4.281517153123e0" z3="2.405412992410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719812250307e0" y3="4.978107124848e0" z3="3.611652830944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729113017863e0" y3="6.398178548715e0" z3="3.025371130545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930375629649e0" y3="7.072810323193e0" z3="1.146776744832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394703437479e0" y3="4.235173363228e0" z3="2.286416336829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159288819103e0" y3="4.957344206416e0" z3="2.384546303583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168399505514e0" y3="6.380814005519e0" z3="1.835807857594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389748172697e0" y3="7.062559392169e0" z3="1.021739694379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842998142952e0" y3="4.245428522012e0" z3="3.649635206594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616225170774e0" y3="4.951176238045e0" z3="3.186215139055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609216059328e0" y3="6.362634158235e0" z3="2.315155638762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845819156973e0" y3="7.056032213834e0" z3="1.594196913311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228912736628e1" y3="4.257207461574e0" z3="2.995929563710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106859355989e1" y3="4.960407524788e0" z3="3.677755756085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105513992802e1" y3="6.383881355117e0" z3="2.915987710829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229640469153e1" y3="7.112612088968e0" z3="2.880901480479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475205876506e1" y3="4.310199741170e0" z3="2.203847036674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352968492928e1" y3="4.990504145055e0" z3="2.886949953783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353326732206e1" y3="6.399015144524e0" z3="3.534654808913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476134693982e1" y3="7.108547037640e0" z3="3.380585031271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721547415168e1" y3="4.276130073966e0" z3="1.870186175695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597704126693e1" y3="4.998526576193e0" z3="2.079570083469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596359999860e1" y3="6.399192049881e0" z3="2.210824342426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716859459183e1" y3="7.138941988893e0" z3="-9.802012035759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966758088688e1" y3="4.284455248028e0" z3="1.644996650395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842713550945e1" y3="4.954635665121e0" z3="1.557199255829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846175248584e1" y3="6.382835203645e0" z3="-1.187946054205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968681975848e1" y3="7.116751457039e0" z3="1.581737735188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.354649437386e-2" y3="8.496657345546e0" z3="1.552418260113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230711122542e0" y3="9.225683323967e0" z3="1.804932204029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232066863910e0" y3="1.066154560279e1" z3="1.786339985724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.396265878920e-2" y3="1.137817100856e1" z3="9.218086139122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443266454850e0" y3="8.480670252403e0" z3="1.938076854002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215484931354e0" y3="9.187290487809e0" z3="-9.627832916822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244631403268e0" y3="1.067183423628e1" z3="-1.397114297896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495231675673e0" y3="1.136944737964e1" z3="1.887582129913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895243709286e0" y3="8.482420403129e0" z3="-2.641115524579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644233803364e0" y3="9.234885279363e0" z3="-1.100573778137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691367442347e0" y3="1.066734449362e1" z3="1.746802326474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919876695548e0" y3="1.135519217516e1" z3="2.606090203810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406300243553e0" y3="8.495444581883e0" z3="-1.699422039716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150814007840e0" y3="9.253744165862e0" z3="-2.835512795098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153841034217e0" y3="1.066888297688e1" z3="1.054920421234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368632358254e0" y3="1.133679168494e1" z3="2.270321019515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830072744204e0" y3="8.477972322755e0" z3="-1.550585803416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620632085094e0" y3="9.240892950435e0" z3="8.746293204859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618368293028e0" y3="1.061086521820e1" z3="1.732608067603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858834823054e0" y3="1.132933207882e1" z3="2.380531440395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231762110805e1" y3="8.476009291541e0" z3="8.880497010857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111425231124e1" y3="9.232155706058e0" z3="-2.190879515546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108822572191e1" y3="1.066295880420e1" z3="8.686394624319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228932061522e1" y3="1.136131327069e1" z3="1.546195224698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479228499074e1" y3="8.519252200170e0" z3="2.037275461998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356053454995e1" y3="9.165012276431e0" z3="-1.351626824931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353459693436e1" y3="1.069752361198e1" z3="-1.909884016987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477635983707e1" y3="1.139267690477e1" z3="4.277501717135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720970569192e1" y3="8.564754077806e0" z3="1.797463692686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598442100398e1" y3="9.250886103752e0" z3="1.814093686548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598774111802e1" y3="1.067653365040e1" z3="7.754839449786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723105930667e1" y3="1.134024022402e1" z3="1.193154556815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966123103711e1" y3="8.517156771408e0" z3="1.956168674187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842932823023e1" y3="9.235023563812e0" z3="2.183490404042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843434553065e1" y3="1.065763641895e1" z3="2.369140692256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967225505467e1" y3="1.136653288599e1" z3="2.448896916454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.914812853250e-3" y3="1.275683243047e1" z3="9.053199579272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206173708790e0" y3="1.349621180493e1" z3="2.191112844447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221218938385e0" y3="1.489857482430e1" z3="9.054893177945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.202030179460e-3" y3="1.560942660860e1" z3="-3.035377618390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490159585204e0" y3="1.276146759141e1" z3="2.443862667272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261559876129e0" y3="1.344061948702e1" z3="-1.417435447493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283336691062e0" y3="1.490129517815e1" z3="-2.558303498284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491373577333e0" y3="1.562437484792e1" z3="1.198928155663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922105548035e0" y3="1.277070981000e1" z3="3.689729443664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692822424751e0" y3="1.347813899897e1" z3="3.287245018783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688656882181e0" y3="1.491095479783e1" z3="2.782096623764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921990120565e0" y3="1.560505543046e1" z3="2.687410196429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378485701952e0" y3="1.275815526717e1" z3="3.478043974611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158081882718e0" y3="1.347401028933e1" z3="3.733600566466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157182137393e0" y3="1.488729130541e1" z3="3.091426783202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385139219752e0" y3="1.555872734273e1" z3="1.800443779137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849811645997e0" y3="1.273920739696e1" z3="3.206997616032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604824019241e0" y3="1.345971236045e1" z3="3.223389276698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591083962738e0" y3="1.486153966408e1" z3="2.064318914436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818550101216e0" y3="1.558543838986e1" z3="-1.358749001173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229893241630e1" y3="1.275937567330e1" z3="3.204445446478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106383737951e1" y3="1.343039530013e1" z3="3.035260101983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109518036871e1" y3="1.483799062967e1" z3="-4.458247333501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233289299836e1" y3="1.557563784363e1" z3="9.031875156424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473764261052e1" y3="1.278860211691e1" z3="1.582917586566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353360710790e1" y3="1.348076808402e1" z3="2.579160571650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352984277679e1" y3="1.491111259072e1" z3="2.238103356752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731416076e1" y3="1.563588708423e1" z3="2.645938455999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725963123890e1" y3="1.277955175195e1" z3="-9.534111400663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597402771038e1" y3="1.352583103680e1" z3="-5.915466652360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599990448915e1" y3="1.494540934053e1" z3="2.641254637623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721734230690e1" y3="1.563116136064e1" z3="3.055306899004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967715822178e1" y3="1.279040252633e1" z3="2.860247303249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847683475733e1" y3="1.351161360156e1" z3="2.227638590747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845704647754e1" y3="1.491011187664e1" z3="2.733680568620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968922860450e1" y3="1.561173542499e1" z3="2.052351754712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.162296990925e-2" y3="1.708199788014e1" z3="-2.004457126498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229049495393e0" y3="1.776402040984e1" z3="1.186696141329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212683165440e0" y3="1.916768682618e1" z3="1.726092805280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.545131649674e-2" y3="1.985699961111e1" z3="1.387256043870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475342934612e0" y3="1.702883059874e1" z3="1.640978663572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271335826261e0" y3="1.776459644526e1" z3="5.590811852136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267263885327e0" y3="1.914417217104e1" z3="1.397990534501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509704674591e0" y3="1.985075780699e1" z3="2.016036027599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903488678163e0" y3="1.700063642981e1" z3="1.586451118442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709838198512e0" y3="1.772433341196e1" z3="2.229586010111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723093824291e0" y3="1.914511695399e1" z3="1.957961549413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950204978104e0" y3="1.985757638495e1" z3="1.432219730459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403522736767e0" y3="1.697064712913e1" z3="-2.080740304526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119201560771e0" y3="1.771737726026e1" z3="-1.928776498110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160388391875e0" y3="1.915684720108e1" z3="2.026710908429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381180976348e0" y3="1.983875766009e1" z3="3.931163071713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843679757930e0" y3="1.703896542708e1" z3="3.851690208208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631809968830e0" y3="1.773406271976e1" z3="-4.725082047549e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631065472186e0" y3="1.913116120611e1" z3="1.931460259291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862528503053e0" y3="1.983442260924e1" z3="1.034787811777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229165163036e1" y3="1.698743525253e1" z3="-2.483937739486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105595649321e1" y3="1.772312899516e1" z3="-4.668817013046e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108382225950e1" y3="1.912628273689e1" z3="8.197645040047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231651767464e1" y3="1.984363096253e1" z3="1.189842897928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478768800498e1" y3="1.702941080102e1" z3="1.535747653694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357543193210e1" y3="1.773662827058e1" z3="-2.329429268243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354221242537e1" y3="1.917321445829e1" z3="1.962730340903e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475246823660e1" y3="1.987155363719e1" z3="2.531798930440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722714644234e1" y3="1.704648564695e1" z3="2.914852015358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599664288434e1" y3="1.774718712033e1" z3="1.907747961295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600421292870e1" y3="1.916476663536e1" z3="3.880190282902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721635730472e1" y3="1.983943287079e1" z3="2.349614956618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968917684983e1" y3="1.704747345094e1" z3="1.933818623917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845906863012e1" y3="1.775563951040e1" z3="2.489587847663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845085024195e1" y3="1.916179509877e1" z3="1.607347886442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967513741568e1" y3="1.987745903746e1" z3="1.587623259751e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.376222263224e-2" y3="1.639947385663e1" z3="-1.512981284168e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.715176877994e0" y3="1.724889725868e1" z3="-1.456570908875e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298380207140e1" y3="1.730849648259e1" z3="-1.501604412886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.424481866489e0" y3="1.407154102353e1" z3="-1.462863439744e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045703033646e1" y3="1.511378801707e1" z3="-1.349112132764e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661276728625e1" y3="1.321279055385e1" z3="-1.337067865379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291360054388e0" y3="9.909992893051e0" z3="-1.383654167508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.870389040968e0" y3="8.900674920266e0" z3="-1.494338805575e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353808217616e1" y3="9.899892069185e0" z3="-1.392364249816e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126723981306e0" y3="8.824245916038e0" z3="-1.450474648791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044885555470e1" y3="8.816051128231e0" z3="-1.442762474175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779920039978e1" y3="6.764989034215e0" z3="-1.356480834625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864157995235e0" y3="2.531196604100e0" z3="-1.398303798146e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505053415730e0" y3="2.539176450617e0" z3="-1.369226303314e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410987994372e1" y3="2.539927568152e0" z3="-1.330620171697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298710621790e0" y3="1.476916668511e0" z3="-1.373711285405e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.695379342643e0" y3="1.169822082516e0" z3="-1.554108282244e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661385704954e1" y3="4.076174302805e-1" z3="-1.469238632852e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0179,-.0247,.0751;-1.1879,.6902,.0587;-1.169,2.1257,-.1885;.031,2.8868,.0959;2.5195,-.0144,.1231;1.2726,.6808,-.1524;1.2753,2.1822,-.0847;2.5103,2.8619,.2354;4.9507,.0008,.1354;3.714,.7101,.1329;3.6852,2.1317,.1634;4.9102,2.8666,-.0647;7.3787,-.0258,.0496;6.1831,.6701,.0471;6.2034,2.1147,-.1841;7.4202,2.8417,.1219;9.8801,-.0199,.1339;8.6385,.7027,-.2327;8.6265,2.134,.1466;9.8508,2.8322,.3315;12.3011,-.0165,.2369;11.0648,.6867,.2511;11.0663,2.1292,.311;12.262,2.8518,.2432;14.7188,.0102,.0303;13.5164,.6841,.1443;13.4862,2.1304,-.0739;14.7635,2.8874,-.0472;17.2458,.0012,-.2216;15.9522,.7517,-.2229;15.9985,2.1642,.1189;17.1913,2.8387,.2092;19.6958,.023,.1142;18.464,.7426,.0719;18.4215,2.113,.1424;19.64,2.8583,-.1026;.014,4.2558,.2201;-1.2329,4.9707,.2151;-1.2267,6.3965,.2568;-.0008,7.1007,.2667;2.4914,4.2753,.3279;1.2542,4.9826,.2996;1.24,6.3771,.3005;2.4737,7.1064,.286;4.9373,4.2815,.2405;3.7198,4.9781,.3612;3.7291,6.3982,.3025;4.9304,7.0728,.1147;7.3947,4.2352,.2286;6.1593,4.9573,.2385;6.1684,6.3808,.1836;7.3897,7.0626,.1022;9.843,4.2454,.365;8.6162,4.9512,.3186;8.6092,6.3626,.2315;9.8458,7.056,.1594;12.2891,4.2572,.2996;11.0686,4.9604,.3678;11.0551,6.3839,.2916;12.2964,7.1126,.2881;14.7521,4.3102,.2204;13.5297,4.9905,.2887;13.5333,6.399,.3535;14.7613,7.1085,.3381;17.2155,4.2761,.187;15.977,4.9985,.208;15.9636,6.3992,.2211;17.1686,7.1389,-.098;19.6676,4.2845,.1645;18.4271,4.9546,.1557;18.4618,6.3828,-.1188;19.6868,7.1168,.1582;-.0335,8.4967,.1552;-1.2307,9.2257,.1805;-1.2321,10.6615,.1786;-.014,11.3782,.0922;2.4433,8.4807,.1938;1.2155,9.1873,-.0963;1.2446,10.6718,-.1397;2.4952,11.3694,.1888;4.8952,8.4824,-.2641;3.6442,9.2349,-.1101;3.6914,10.6673,.1747;4.9199,11.3552,.2606;7.4063,8.4954,-.1699;6.1508,9.2537,-.2836;6.1538,10.6689,.1055;7.3686,11.3368,.227;9.8301,8.478,-.1551;8.6206,9.2409,.0875;8.6184,10.6109,.1733;9.8588,11.3293,.2381;12.3176,8.476,.0888;11.1143,9.2322,-.2191;11.0882,10.663,.0869;12.2893,11.3613,.1546;14.7923,8.5193,.2037;13.5605,9.165,-.1352;13.5346,10.6975,-.191;14.7764,11.3927,.0428;17.2097,8.5648,.1797;15.9844,9.2509,.1814;15.9877,10.6765,.0775;17.2311,11.3402,.1193;19.6612,8.5172,.1956;18.4293,9.235,.2183;18.4343,10.6576,.2369;19.6723,11.3665,.2449;-.0069,12.7568,.0905;-1.2062,13.4962,.2191;-1.2212,14.8986,.0905;-.0082,15.6094,-.3035;2.4902,12.7615,.2444;1.2616,13.4406,-.1417;1.2833,14.9013,-.2558;2.4914,15.6244,.1199;4.9221,12.7707,.369;3.6928,13.4781,.3287;3.6887,14.911,.2782;4.922,15.6051,.2687;7.3785,12.7582,.3478;6.1581,13.474,.3734;6.1572,14.8873,.3091;7.3851,15.5587,.18;9.8498,12.7392,.3207;8.6048,13.4597,.3223;8.5911,14.8615,.2064;9.8186,15.5854,-.1359;12.2989,12.7594,.3204;11.0638,13.4304,.3035;11.0952,14.838,-.0446;12.3329,15.5756,.0903;14.7376,12.7886,.1583;13.5336,13.4808,.2579;13.5298,14.9111,.2238;14.7773,15.6359,.2646;17.2596,12.7796,-.0953;15.974,13.5258,-.0592;15.9999,14.9454,.2641;17.2173,15.6312,.3055;19.6772,12.7904,.286;18.4768,13.5116,.2228;18.457,14.9101,.2734;19.6892,15.6117,.2052;.0116,17.082,-.2004;-1.229,17.764,.1187;-1.2127,19.1677,.1726;.0255,19.857,.1387;2.4753,17.0288,.1641;1.2713,17.7646,.0559;1.2673,19.1442,.1398;2.5097,19.8508,.2016;4.9035,17.0006,.1586;3.7098,17.7243,.223;3.7231,19.1451,.1958;4.9502,19.8576,.1432;7.4035,16.9706,-.2081;6.1192,17.7174,-.1929;6.1604,19.1568,.0203;7.3812,19.8388,.0393;9.8437,17.039,.0385;8.6318,17.7341,-.0047;8.6311,19.1312,.0193;9.8625,19.8344,.1035;12.2917,16.9874,-.2484;11.056,17.7231,-.0047;11.0838,19.1263,.082;12.3165,19.8436,.119;14.7877,17.0294,.1536;13.5754,17.7366,-.2329;13.5422,19.1732,.002;14.7525,19.8716,.0253;17.2271,17.0465,.2915;15.9966,17.7472,.1908;16.0042,19.1648,.0388;17.2164,19.8394,.0235;19.6892,17.0475,.1934;18.4591,17.7556,.249;18.4509,19.1618,.1607;19.6751,19.8775,.1588;-.0838,16.3995,-1.513;6.7152,17.2489,-1.4566;12.9838,17.3085,-1.5016;1.4245,14.0715,-1.4629;10.457,15.1138,-1.3491;16.6128,13.2128,-1.3371;1.2914,9.91,-1.3837;6.8704,8.9007,-1.4943;13.5381,9.8999,-1.3924;4.1267,8.8242,-1.4505;10.4489,8.8161,-1.4428;17.7992,6.765,-1.3565;-1.8642,2.5312,-1.3983;5.5051,2.5392,-1.3692;14.1099,2.5399,-1.3306;1.2987,1.4769,-1.3737;8.6954,1.1698,-1.5541;16.6139,.4076,-1.4692;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3959333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.9974235</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0735274</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35883.5038969</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.9766419</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.7643660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1494648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.7794690</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2023800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8784055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.0193766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1954885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0158881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6744267</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1433316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5975991</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3559759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1966931</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9400049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0155369</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1608459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3366344</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6951383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1722577</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5372977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1980834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1515973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6292822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4944103</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1475539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6494762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5919225</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1432088</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6495284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6210914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1450178</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6605403</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6591708</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1440229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6589401</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6578515</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1450062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6597748</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6598699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1450060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6618147</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6611156</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1452047</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6642985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6650758</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1451906</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6674339</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6700861</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1451492</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6684090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6712352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1451139</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.669607</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.136953064964e-1 1.362923528130e-1 1.566591329100e-2 1.726125590544e-1 -1.664227102048e-1 -7.253012571524e-2 -1.451640989850e-1 1.112240040272e-1 -1.717039202074e-1 -2.002352255724e-2 -1.152332893610e-2 -1.163066873440e-2 1.352626874900e-2 1.034253995451e-1 4.235409856588e-2 4.898848699278e-2 2.172140144806e-1 -1.214024093606e-1 1.766282478614e-2 -1.573811051268e-1 7.035714665322e-3 4.054574738528e-3 -3.095492298505e-3 -7.675399413968e-3 7.133080673877e-2 3.060693610954e-2 3.144122070195e-2 -1.124522011358e-1 -5.198251354253e-2 -6.384231202424e-2 1.052884864374e-1 4.224933867326e-3 -1.083994689664e-1 -2.967802476408e-4 -9.283642874972e-2 -8.534964050514e-2 -5.850403688227e-2 -8.194120756359e-2 -7.650893429683e-2 -3.796102315338e-2 6.145853644374e-2 9.526647109399e-3 6.004722469357e-3 -5.656434642248e-2 -7.259840430224e-2 -1.230146922876e-1 1.894124008448e-1 -3.096635128346e-2 -1.232837277574e-1 -1.641906658370e-2 
-2.902456284196e-2 1.128303704403e-2 -3.677779805891e-2 4.726600464942e-2 1.340059402268e-1 -2.707992965027e-2 -2.351584217758e-1 -2.796264977116e-2 1.143447302653e-1 1.438137356049e-3 3.584987042038e-2 -7.803919229448e-2 8.258661908283e-5 3.799425552999e-2 1.085330764832e-2 -1.665686111080e-2 -2.302115865658e-2 -2.446506279352e-2 -4.694900331444e-2 1.200344444277e-1 1.249797439287e-1 5.341084589101e-3 1.499511125563e-1 -8.311527573062e-2 -3.574629225296e-2 -6.102861660032e-2 7.319398371630e-2 4.852777300574e-2 9.721784307432e-2 3.412273931213e-2 -1.509023178705e-2 -1.429142902809e-1 2.212138740217e-2 -1.053766387779e-1 2.743061888076e-2 -2.943805935942e-2 -4.682773253211e-2 -9.191431102381e-2 6.928851833237e-2 -6.244160180594e-2 3.921295096066e-2 -1.067189948125e-1 -1.344262072677e-1 9.300697812093e-2 -2.811449424578e-2 -1.030721809551e-1 -1.203544159477e-1 -8.002704001052e-3 -5.095386529484e-2 1.156928362671e-1 -1.390288064854e-1 -4.621379366011e-2 -6.455400433005e-2 1.011606059303e-1 -9.431066716979e-2 
1.070452175231e-1 6.316692200254e-2 -8.756586299905e-2 -8.450509214000e-2 1.813751690721e-3 3.270537466993e-2 -3.345184064252e-2 -9.956427377037e-2 2.916277201357e-2 2.184489833788e-2 5.838041333866e-2 1.357132292066e-1 3.160119941465e-2 -1.498217498183e-1 8.671567215626e-2 8.905569086790e-2 3.864185933300e-2 8.470816864353e-2 1.865823818028e-2 -5.431166940805e-2 7.354734934550e-2 -4.942906913413e-2 2.402287972371e-1 5.219326569534e-2 -5.267709054033e-2 5.219058244048e-2 1.892747104383e-1 1.092513926073e-2 1.832605485145e-1 6.639285167674e-2 3.090963008959e-2 2.508875096615e-2 1.980104424310e-2 -1.993243213029e-2 4.366356663361e-2 -6.920872539798e-2 6.432847125901e-3 -8.665689956249e-2 -1.432279148603e-2 1.187307610107e-2 8.363163592748e-2 5.433894617364e-2 4.139811358481e-2 -3.169784587721e-2 1.470136044297e-2 -3.956966894412e-2 8.970407053251e-2 9.356833759394e-3 -5.328411797757e-3 -1.689001075644e-1 -1.684323887604e-2 6.960611579432e-2 9.608246928838e-2 7.420837013146e-2 -4.177325843090e-2 
-5.898068081201e-2 5.832233713759e-2 2.329272038768e-2 1.212752362080e-1 -7.126449637094e-2 -9.117549034721e-3 -1.248087465775e-1 1.250225796281e-1 -1.521609466147e-1 2.122739887354e-3 1.012053077617e-1 -5.534438435277e-2 9.193896583012e-2 6.039393252978e-2 -1.066312341074e-1 -4.839578867572e-2 5.391606748867e-2 7.015563770605e-3 1.110741148351e-2 -8.561681273802e-3 -9.836160845787e-2 1.328464723141e-1 8.831976794750e-2 1.289886500224e-1 -6.441533675632e-2 8.333732346799e-2 -1.440680131162e-1 -2.882562443550e-2 8.446306820402e-2 4.046209775990e-3 -1.303436791951e-1 6.464953235370e-2 -3.215184279512e-2 3.204236650456e-2 2.431709325235e-2 5.368175141074e-2 -7.715732121991e-2 8.931654836615e-2 2.429321183659e-2 -2.053750734767e-2 6.336189502242e-2 1.094471932489e-2 -5.639077308168e-3 7.584199558076e-2 1.724412536217e-2 4.184577972218e-2 7.854213035410e-2 4.329943973590e-2 -4.320930960204e-2 -4.349236785511e-2 7.911681836434e-2 1.038433579919e-1 1.576097586797e-2 -1.015771503397e-1 -1.728669595981e-1 
-3.862036886687e-2 5.866493150065e-2 8.232663202203e-2 -6.200474660330e-3 9.178005823655e-2 3.000537706472e-2 1.375261382454e-2 1.451317256349e-1 -2.345964696784e-1 3.171273570691e-2 -1.069562848519e-1 5.380340203618e-2 -3.123967785403e-2 7.339378544487e-2 -1.357183867194e-2 -1.386992769935e-1 1.672748633848e-2 3.108430637050e-3 1.786936177022e-1 -1.748143101831e-2 -1.051014145804e-1 -1.075034316381e-1 -6.174344519348e-2 -6.597467847180e-2 -3.080204443097e-2 7.349262956099e-2 2.704304418406e-2 -7.740567017066e-2 3.151319173973e-2 -2.638057701699e-2 -2.148869861984e-1 1.161545909647e-1 1.675266873916e-2 -1.004255495929e-1 4.137788606398e-2 -8.399177872795e-3 5.110934504902e-3 1.854259845846e-1 -4.215192692925e-2 -7.637701180838e-2 5.567932542604e-2 1.547580332867e-1 -1.069358072087e-1 -1.522948709313e-2 -1.696873164642e-1 -1.211523139861e-2 -7.851528326244e-3 -5.778565186489e-2 3.625670693987e-2 8.906743352158e-2 1.778530153377e-1 -2.131010890529e-2 -1.399720982295e-2 -1.694182273230e-1 -6.186940018902e-2 
-1.374462331144e-1 1.239290057808e-1 1.194806403338e-1 2.532662199771e-2 2.332124848522e-2 -2.719532296372e-2 -5.432593748312e-2 3.059378760826e-3 -2.026000969073e-2 -3.644682879899e-2 -2.322542698595e-1 -1.214841387874e-1 -1.475382480800e-1 2.380989585640e-2 -2.582942485576e-2 -3.002360105602e-2 1.280434919463e-1 -7.672770985434e-2 -4.508264814404e-2 -7.017832598988e-2 -1.493080550115e-1 -7.541013943519e-2 -1.100186728611e-2 -6.123320863852e-2 9.091307645349e-3 -9.074447734963e-2 -8.147438389985e-3 2.232657665080e-1 -5.977525236457e-2 1.222940267672e-1 2.529168868698e-1 -9.603187325000e-2 -3.817404842327e-2 -1.283270221446e-1 3.119572851405e-2 -1.408042172143e-1 2.496519561567e-2 -5.321279223041e-2 7.474722257369e-2 -2.248940749029e-1 2.840484289674e-1 -2.759139146740e-2 3.291476668488e-2 -1.692124700844e-2 -2.819902861522e-2 -2.309214796272e-1 -5.821135832410e-2 -3.047452725331e-2 3.987440375220e-2 -1.279886175944e-1 7.502269420043e-2 -1.299868460767e-2 1.444731866171e-1 6.386940816285e-2 5.219721991755e-2 
-5.641680310930e-3 4.811450571764e-2 4.654824202652e-2 4.882593140112e-2 -1.156811215948e-1 -6.426116745128e-2 -3.303300165915e-2 -6.991726451612e-3 -3.676474701340e-2 -5.977991673873e-2 -8.450006893626e-2 2.487040740621e-1 3.324100938629e-2 4.545448166301e-2 1.192193062354e-1 -6.802949231210e-3 -5.997357230145e-2 1.043637917612e-1 -7.889144203093e-2 -3.663685970557e-1 1.188422208915e-2 2.514831250595e-2 -1.836507555483e-2 -1.726314610523e-1 -8.634711270898e-3 1.051492589002e-1 6.206000474861e-2 -1.076641818016e-1 5.025990350303e-2 -5.388689938805e-2 -8.074741940483e-2 -3.405641029988e-2 -1.136198805515e-1 1.411490596950e-1 1.980479721670e-2 1.206040504715e-1 9.593315825679e-5 1.130670003208e-1 -1.540028219873e-1 -2.378318748733e-2 6.928892304679e-2 2.124715771493e-1 -3.791908786166e-2 -5.935988118983e-2 -7.078748192719e-2 3.128227688002e-2 -3.035060702485e-2 -7.234943422992e-2 -1.005070178894e-2 -1.117823049250e-1 1.634294578760e-2 9.999558285614e-2 1.692972708680e-2 -1.222397717311e-1 -1.487935102216e-1 
1.635260782427e-2 -5.054516251551e-2 -1.035060709356e-1 4.749506308598e-2 -1.181215484755e-1 -9.681773804210e-2 -1.178840177772e-2 3.415506617043e-1 -5.282431622512e-2 4.653365626347e-2 5.626705798854e-3 1.072679474248e-1 3.560593505760e-2 2.228230318265e-1 -9.554598785901e-2 1.826637532835e-2 -1.165093883068e-1 9.634109594651e-2 3.738232951372e-2 5.179388212392e-2 -5.798945066704e-2 1.869766984642e-1 -1.790346506066e-1 6.396168185119e-2 3.636594307341e-2 -3.390050459937e-2 5.125397077220e-2 -1.577344569629e-1 3.386582916284e-4 2.422905552550e-2 -5.616459561998e-2 -1.364888093743e-1 1.675586714240e-1 6.546442236167e-4 -4.134022382070e-2 6.125074653303e-2 3.055120998663e-2 8.866579592442e-2 -1.252431555916e-2 -1.535993338840e-1 7.372909797489e-2 -7.025884415212e-2 -4.331923127886e-2 -1.169098979110e-1 -2.254011354839e-2 8.550400478221e-3 1.854402800772e-1 -1.108560643520e-1 -4.076053006276e-2 1.978116966496e-2 1.138269435213e-2 -9.086959965739e-3 -3.186002468076e-2 -4.909055915520e-3 -1.751852519082e-1 
-1.611631669561e-2 -7.355929851193e-2 1.099294816934e-1 -1.634702414127e-1 3.702981987366e-3 7.346804613428e-2 -5.009156371759e-3 1.152398843948e-1 6.852056239098e-2 8.580679452183e-2 -1.588974923818e-1 2.879192339580e-3 -5.859478740400e-2 -5.713278411939e-2 1.052662094982e-2 1.192959408725e-1 -4.998576402192e-2 6.625437097365e-2 -1.523428197843e-1 -6.631944589746e-3 -4.244898007364e-3 2.195893093165e-1 -3.494863415800e-2 1.834483247671e-2 -1.015457912395e-1 3.969347626198e-2 2.150905476659e-4 -9.799786749249e-2 -3.360370166609e-2 8.617343760936e-2 -3.445391584716e-2 -4.005436608275e-2 5.318665200264e-3 3.704378429507e-2 -4.225180037991e-2 3.877798998398e-2 -3.681318113033e-3 3.733465295936e-2 -5.153179425282e-2 1.314967265729e-1 1.890257068400e-2 9.073742490146e-2 -9.863002882160e-2 5.505957261164e-3 -3.531712873011e-2 1.023848359793e-1 4.497044682635e-2 -2.521329935143e-1 2.281498091726e-1 1.188792721553e-1 9.193476739905e-2 -2.444505540736e-3 -1.044737942935e-1 5.437639671693e-2 -1.144086083775e-1 
4.477639337010e-2 5.476748688684e-2 1.375547374320e-2 -9.370922413401e-2 -1.108796199942e-1 -4.271931801337e-2 3.107530306270e-2 -5.243002028345e-3 -5.941965338476e-2 -1.369653123165e-1 4.550191365242e-2 -5.754224786585e-2 2.279561314727e-2 -4.719145518834e-2 2.371035806160e-1 7.088179957167e-2 -7.820172103401e-2 1.618243930765e-2 3.331410626192e-2 2.387423771646e-2 8.778065941116e-2 5.027241876231e-2 6.212262077762e-2 -2.230666587307e-2 5.618336772666e-2 -3.198826946644e-2 -6.569565702851e-2 8.067085247740e-2 2.883752181696e-2 2.076007139653e-1 -1.292704524074e-1 1.002693647391e-1 -1.076183523782e-2 -1.600071702784e-1 1.105780985671e-1 3.837056276892e-2 -5.806522750003e-2 6.825552553969e-2 -9.980950853097e-2 1.196109421120e-2 6.517737865501e-2 -1.283807149263e-1 -2.294886544761e-1 7.011008211692e-2 -1.505188722398e-1 -7.145622001548e-2 8.032642750971e-2 1.884782246897e-1 4.737431314515e-2 6.273867770238e-2 -3.729075299710e-2 9.199892216321e-2 6.101896813854e-2 -4.933418753691e-2 1.761894481444e-1 
1.089780722390e-1 -6.753660122649e-2 8.942788262464e-2 1.659935468714e-1 -1.792745678276e-1 7.197610105549e-2 2.418144019635e-1 -6.988850146912e-2 -4.043633491131e-2 -1.948420588149e-1 8.876953444223e-2 -4.968827385067e-3 1.315375968933e-1 -9.101175377900e-2 3.379538106557e-2 4.891131812087e-2 -3.634952180481e-2 4.255284495782e-2 2.414800941386e-2 -7.734533269554e-2 8.394698834015e-2 -1.020944693697e-1 1.012649915091e-2 5.590502948541e-2 9.235074824378e-2 5.028062971086e-2 9.116198261712e-2 -2.765164322239e-2 1.134959591190e-2 -6.302437159903e-2 -5.771572133634e-3 1.824411598646e-2 3.135537941027e-2 1.631134674822e-2 -1.066582030940e-2 7.560230058972e-2 -4.430980316317e-2 -8.682726210824e-2 -4.387828595063e-2 -4.557420163442e-2 -1.109597683600e-2 -9.199720444944e-2 -3.621627317049e-2 -6.397730412691e-2 4.189493513394e-1 2.496404754104e-1 1.154831066896e-3 1.380399794178e-2 -3.489946252935e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.430524995755e-2 6.872727725119e-2 -9.635846912203e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.189493513394e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.408758944617e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.189493513394e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017646520043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910510907166e-1 5.107571273557e-1 4.593758151868e-1 7.613124239556e-1 4.524465270372e-1 5.093152964366e-1 1.788652599207e-1 4.902682634373e-1 4.968234253994e-2 3.423810411792e-2 4.206157481820e-3 3.029974268049e-2 4.582836917661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018284211511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941271661101e-1 5.089843069172e-1 4.632201448884e-1 7.612084079794e-1 4.544080876968e-1 4.803083241467e-1 1.820154493978e-1 5.117951882987e-1 4.598876560787e-2 2.689898871202e-2 4.846016260285e-3 3.535097573092e-2 4.913238976493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984353849742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844274826512e-1 5.897271761064e-1 3.856051300482e-1 5.860141223115e-1 3.845790992532e-1 5.487975939577e-1 2.984243354166e-1 5.182368553174e-1 5.120252397730e-2 6.241028627544e-2 5.952604237520e-2 5.974629030137e-2 5.565691175085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036166720666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.072226923006e-1 5.029803080209e-1 4.590137881079e-1 7.720110107493e-1 4.831280191688e-1 5.081550225344e-1 1.797419277076e-1 4.638403531338e-1 4.961512778147e-2 3.125568927271e-2 8.307862198065e-3 2.546762376987e-2 4.542729592070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010028791231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925416168143e-1 5.113717360268e-1 4.511676717957e-1 7.562542909565e-1 4.563957056699e-1 5.103179821275e-1 1.814357864578e-1 4.888807566112e-1 4.823720661454e-2 3.310814663324e-2 4.829512665043e-3 2.867950152459e-2 4.680887733423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986954357039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947465527855e-1 5.849134491791e-1 3.903049954173e-1 5.935876608323e-1 3.933008842740e-1 5.014653270389e-1 2.881800717349e-1 5.583588303244e-1 5.633283503570e-2 5.709858516987e-2 5.821873306594e-2 6.091201627751e-2 4.953441590411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979226715837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909237115668e-1 5.878720489165e-1 3.938483037435e-1 5.782566817427e-1 3.830605878729e-1 5.088382731510e-1 2.880955142133e-1 5.654280024034e-1 5.308983723310e-2 5.091921421840e-2 6.532864490069e-2 6.426300568304e-2 4.930289019170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020142185040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860067998796e-1 5.128171302587e-1 4.561094900142e-1 7.677719572860e-1 4.610071872210e-1 5.013921089567e-1 1.852700950377e-1 4.866545798465e-1 4.785137267875e-2 3.235443783997e-2 5.550971255861e-3 2.971294639197e-2 4.764310837295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990548838087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749024674064e-1 5.200575236752e-1 4.508697483675e-1 7.555028967337e-1 4.298493960848e-1 5.032985641294e-1 1.778409186231e-1 5.141180824048e-1 4.793705508059e-2 3.243818107135e-2 2.427048506671e-3 3.440469824299e-2 4.690225776020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996559949818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733710000936e-1 5.216754359354e-1 4.392150344001e-1 7.483720402086e-1 4.507054432948e-1 5.070425112274e-1 1.824764392499e-1 5.060316914069e-1 4.670733889301e-2 3.419502028547e-2 3.079473903069e-3 3.501314357197e-2 4.867537734789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002715236554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895260065133e-1 5.151892762252e-1 4.337765851425e-1 7.372127903879e-1 4.728885410870e-1 5.156220148921e-1 1.848966375195e-1 4.871667599631e-1 4.657103383501e-2 3.525391039786e-2 6.136136343377e-3 2.917030498113e-2 4.930523926601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976146213089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924526608088e-1 5.859660614244e-1 3.907033994308e-1 5.775941197018e-1 3.880322590186e-1 5.506099545685e-1 2.886419191343e-1 5.261855251735e-1 4.947577768033e-2 5.856077486452e-2 6.469627974911e-2 5.126541796989e-2 5.196206356387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015921572575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038981826277e-1 5.138489525924e-1 4.568717708416e-1 7.476354806237e-1 4.712021066277e-1 5.049279599285e-1 1.679081032615e-1 4.893078733684e-1 4.703369121509e-2 3.266330043434e-2 5.265986707904e-3 2.761407811330e-2 4.774408623304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017499713915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941517387120e-1 5.092756837327e-1 4.591680687365e-1 7.515496315190e-1 4.529615340955e-1 4.825813384639e-1 1.879518222038e-1 5.169967546405e-1 4.516008689369e-2 2.598546571515e-2 4.734850171925e-3 3.614440044634e-2 5.083833858434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984442687062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865439380378e-1 5.896170180839e-1 3.824303059217e-1 5.868702211039e-1 3.818061746962e-1 5.499596737779e-1 3.001089177712e-1 5.175896736607e-1 5.169064419319e-2 6.265320450476e-2 5.839614628571e-2 6.047513165110e-2 5.630163737348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031099552507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037007515714e-1 5.014105913208e-1 4.395764905930e-1 7.570917981099e-1 4.702287468500e-1 5.126886317401e-1 1.971928634456e-1 4.831123000715e-1 4.851998304841e-2 3.456608720330e-2 7.367532219641e-3 2.709031363762e-2 4.855346269533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006933091716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023115493746e-1 5.146975044681e-1 4.530066648603e-1 7.377035717637e-1 4.786833504237e-1 5.051691147534e-1 1.726690478845e-1 4.829191086944e-1 4.562749796550e-2 3.289557929083e-2 7.209366811890e-3 2.649080061991e-2 4.754993480506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999176794214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.443811734644e-1 6.140939380300e-1 3.871110958496e-1 5.599839155579e-1 3.705639034698e-1 5.120234931598e-1 3.337389728415e-1 5.427282147903e-1 5.408731936365e-2 7.473265877921e-2 7.993558828168e-2 8.005860316465e-2 4.573791746165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.947048847858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.657562393369e-1 5.593495120368e-1 4.739960078109e-1 6.114922323252e-1 4.289589558048e-1 4.912193966993e-1 1.998407791351e-1 5.322957319477e-1 4.802653150487e-2 2.628113204529e-2 2.435773429431e-2 4.045913473689e-2 4.501546017989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005281665295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812165701757e-1 5.142513327998e-1 4.433677175100e-1 7.583400202116e-1 4.439178228345e-1 5.088539291870e-1 1.881467717093e-1 5.022258458828e-1 4.865903202114e-2 3.304513454209e-2 4.480819459675e-3 3.112035854616e-2 4.765631041506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994214725194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758814914920e-1 5.203104720317e-1 4.483167778752e-1 7.551048402149e-1 4.406474250079e-1 5.061092817152e-1 1.749381354764e-1 5.079037249331e-1 4.792973729740e-2 3.206488417445e-2 1.986711248462e-3 3.595631659554e-2 4.706492713216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001434068394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786372621463e-1 5.169805491326e-1 4.414589036735e-1 7.574942367221e-1 4.486598624698e-1 4.997579044570e-1 1.839490022695e-1 5.091065952728e-1 4.546816146043e-2 3.218727392910e-2 2.729075009609e-3 3.488119763149e-2 5.012404421977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987573570794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754777307586e-1 5.224369352222e-1 4.398187204787e-1 7.362184406046e-1 4.465491408744e-1 5.080691122604e-1 1.805553160939e-1 5.113325432760e-1 4.587598285355e-2 3.457257919248e-2 2.365414808707e-3 3.561347484622e-2 4.868817952450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014804416978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927375642253e-1 5.096180943916e-1 4.401413744302e-1 7.626735084366e-1 4.695916427015e-1 5.116807581217e-1 1.824428228148e-1 4.851297855298e-1 4.722683475001e-2 3.251680794738e-2 5.643856427336e-3 2.750523348986e-2 4.789613371238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015318383908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967499801250e-1 5.080577985901e-1 4.467162416114e-1 7.515539253314e-1 4.650552229560e-1 5.061993767203e-1 1.859990207762e-1 4.914908866106e-1 4.769241279774e-2 3.456444560974e-2 5.488444588995e-3 2.806821501757e-2 4.768241317284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023793820571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932235966267e-1 5.087007747995e-1 4.653639391751e-1 7.701090185141e-1 4.519718596372e-1 4.773834333337e-1 1.808073286138e-1 5.138761737229e-1 4.621208053691e-2 2.624917917216e-2 4.599118133343e-3 3.573312687215e-2 4.956419143367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984164254346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907212493675e-1 5.880952103904e-1 3.882501253905e-1 5.796901992420e-1 4.013465091851e-1 5.462277497241e-1 2.906529098972e-1 5.165080755700e-1 4.960823906467e-2 6.123219341032e-2 6.154475247876e-2 5.650858763674e-2 5.377845298856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977372809096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855968442900e-1 5.928952255218e-1 3.832673516834e-1 5.840384533729e-1 3.849094556848e-1 5.537053643252e-1 2.809907837600e-1 5.308220382634e-1 5.073569959124e-2 5.869644231416e-2 6.080062609133e-2 5.818620540411e-2 5.272831879364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978403596438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892252209958e-1 5.859640534063e-1 3.779996195079e-1 5.888460443736e-1 3.941051490552e-1 5.517871884655e-1 2.910435262626e-1 5.194749235865e-1 5.005069539883e-2 6.075256222120e-2 6.192339222488e-2 5.358459799774e-2 5.364662294196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985709038781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923511791819e-1 5.849718567387e-1 3.970700547105e-1 5.754943323417e-1 3.865873944023e-1 5.394174619641e-1 3.020857299887e-1 5.214231797967e-1 5.134513246217e-2 6.106155107386e-2 6.360660381186e-2 5.755741179931e-2 5.273715050876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035886739402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066542844484e-1 5.054813203343e-1 4.771178791787e-1 7.697659135213e-1 4.725882391936e-1 4.700455450960e-1 1.756503812096e-1 4.975456069469e-1 4.672248020054e-2 2.644374018666e-2 8.498547333929e-3 3.047300456208e-2 4.889979718981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997210984426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729478411872e-1 5.199077506393e-1 4.437218738366e-1 7.509519717823e-1 4.482726715119e-1 5.000983274465e-1 1.853886896175e-1 5.067978176693e-1 4.679804871142e-2 3.457573298574e-2 2.058961260714e-3 3.737896922108e-2 4.831232855646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996055579668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766184941934e-1 5.189212782551e-1 4.488633238452e-1 7.527684981623e-1 4.322617507522e-1 5.045781372201e-1 1.794369232245e-1 5.151667110687e-1 4.771722517897e-2 3.430758344311e-2 2.268372251195e-3 3.566420778015e-2 4.748307429270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012285943648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896424967418e-1 5.123813111412e-1 4.457972160313e-1 7.466198364520e-1 4.711485535359e-1 5.137869497657e-1 1.903201408693e-1 4.781120548274e-1 4.971298842448e-2 3.492053863422e-2 6.217987062743e-3 2.813093257653e-2 4.549493758488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012152880754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882371149583e-1 5.129305075924e-1 4.472598623496e-1 7.570919835552e-1 4.661569938206e-1 5.138780057226e-1 1.853333178854e-1 4.781716430088e-1 5.003292360560e-2 3.407866234308e-2 5.602870235625e-3 2.799356608031e-2 4.538542959630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973742235986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910414672903e-1 5.880604362810e-1 3.802845833942e-1 5.784597141767e-1 3.886103053673e-1 5.531048664737e-1 2.880687443280e-1 5.278655021552e-1 5.006297545209e-2 5.964315182692e-2 6.496118360278e-2 5.181160734826e-2 5.176769828934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997931301347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781707878533e-1 5.174704622156e-1 4.531664843442e-1 7.534979195819e-1 4.421703370435e-1 5.059004851718e-1 1.827211277371e-1 4.987287325323e-1 4.913476457308e-2 3.697068429734e-2 2.550107742662e-3 3.231723688277e-2 4.513217137092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999454355752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788659116938e-1 5.167979883652e-1 4.445265302444e-1 7.648069355852e-1 4.473719098705e-1 5.016016004325e-1 1.763585114300e-1 5.052853322876e-1 4.684509727475e-2 3.304084168248e-2 2.430440556912e-3 3.415896311434e-2 4.736429321422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996898006555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753950842612e-1 5.200550531400e-1 4.384474370822e-1 7.537345959184e-1 4.487713388807e-1 5.101369019837e-1 1.765702710175e-1 5.074591088780e-1 4.696829084515e-2 3.541736422585e-2 1.691652229875e-3 3.406588607036e-2 4.818502202249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998015016337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814515289877e-1 5.165216853837e-1 4.493846119914e-1 7.627193407760e-1 4.389056311807e-1 5.042393647091e-1 1.741143312286e-1 5.067924720707e-1 4.810918663627e-2 3.520644391160e-2 1.919385563419e-3 3.211882655221e-2 4.653220734539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995963994055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821042351681e-1 5.175316058880e-1 4.473517456939e-1 7.564610763264e-1 4.448736377094e-1 5.026512464696e-1 1.704101861761e-1 5.080896486542e-1 4.683126909507e-2 3.636564038377e-2 1.787907484999e-3 3.374091570522e-2 4.776487930012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996887985030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815202003055e-1 5.163432993224e-1 4.454386506970e-1 7.637047612669e-1 4.457142389562e-1 5.109183291156e-1 1.695412711462e-1 5.001081434659e-1 4.847540119300e-2 3.498416302530e-2 1.808828236817e-3 3.256112950023e-2 4.576956879889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994283708480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828464909022e-1 5.172517031488e-1 4.426379400071e-1 7.569785057971e-1 4.487928531600e-1 5.136276601506e-1 1.680034773858e-1 4.991742887838e-1 4.890176666728e-2 3.632891623458e-2 1.615156854667e-3 3.239127523139e-2 4.573367415718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991871312100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779300083982e-1 5.180483323376e-1 4.471494241041e-1 7.440845177640e-1 4.415991425309e-1 5.090336012521e-1 1.871408975707e-1 5.009372295385e-1 4.928239369343e-2 3.578440741530e-2 2.576806463889e-3 3.230449344497e-2 4.600005758611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010476045021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914031908740e-1 5.113956524957e-1 4.695183905030e-1 7.487155351312e-1 4.400471843056e-1 4.771130328365e-1 1.869648210657e-1 5.225876171159e-1 4.640723502569e-2 2.602519760124e-2 5.987879487893e-3 3.560195780640e-2 4.870835077211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999759019206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766869557073e-1 5.181966417221e-1 4.447283658069e-1 7.635584132228e-1 4.453956514896e-1 5.041017896985e-1 1.761179882155e-1 5.057799891300e-1 4.728710307702e-2 3.361911869942e-2 1.852053552462e-3 3.487192122599e-2 4.756302765868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994929441714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782128618358e-1 5.190392789469e-1 4.489894141135e-1 7.498949635636e-1 4.448653213024e-1 5.003566226312e-1 1.815760003554e-1 5.080427820839e-1 4.712401613708e-2 3.293029364924e-2 3.300949263605e-3 3.319424233759e-2 4.740269549402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016440380839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981590177216e-1 5.058426160663e-1 4.875950507180e-1 7.500346028047e-1 4.469036844368e-1 4.584187102885e-1 1.919717125568e-1 5.161855182947e-1 4.548564468912e-2 2.550012145992e-2 7.431122867058e-3 3.491725552540e-2 4.799532341003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989453199865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763515928742e-1 5.194783523301e-1 4.416693560995e-1 7.505329715014e-1 4.401238177839e-1 5.109473587443e-1 1.786343855184e-1 5.060193416363e-1 4.802994751765e-2 3.593682101450e-2 2.857600362920e-3 3.248929303364e-2 4.638236144826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993029798678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777126968992e-1 5.200380386015e-1 4.435512996064e-1 7.518184727410e-1 4.433922387279e-1 5.049895319736e-1 1.774483291211e-1 5.103461993319e-1 4.751536418588e-2 3.248030357152e-2 2.444127418495e-3 3.342255937234e-2 4.787063712752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996170290356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752170045930e-1 5.205088588797e-1 4.494853452641e-1 7.512930999278e-1 4.412016429671e-1 5.018829433405e-1 1.780687118436e-1 5.108761507485e-1 4.730181246301e-2 3.256372675767e-2 2.380899995963e-3 3.771712713691e-2 4.767296643808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025957967580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032546635947e-1 5.013124694790e-1 4.722722535433e-1 7.799067555227e-1 4.514129176452e-1 4.708550239449e-1 1.758731770260e-1 5.095622849121e-1 4.582569361809e-2 2.660928727998e-2 5.733160009169e-3 3.516701843431e-2 4.817326257073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993014961393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788737382202e-1 5.181762239445e-1 4.395090247070e-1 7.562613782518e-1 4.439073973365e-1 5.116890129439e-1 1.756936436922e-1 5.065762797095e-1 4.716822592838e-2 3.446424664387e-2 1.714776438698e-3 3.180752962220e-2 4.717348395376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995597147977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779514770728e-1 5.177711838961e-1 4.393299446654e-1 7.611728510956e-1 4.425235335853e-1 5.083670691651e-1 1.775280514835e-1 5.089889621242e-1 4.742667101187e-2 3.263098065110e-2 2.067492775338e-3 3.239836120837e-2 4.744056924265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000397254708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808335414430e-1 5.171545997914e-1 4.520961461948e-1 7.518001050412e-1 4.444575595627e-1 5.033147829828e-1 1.751996812146e-1 5.067203192762e-1 4.809820319519e-2 3.418692077430e-2 2.363779134218e-3 3.726205447558e-2 4.690956162225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021307598242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004845828639e-1 5.050239047084e-1 4.749381454319e-1 7.609268221491e-1 4.510281833372e-1 4.701629259610e-1 1.845520476871e-1 5.132198646417e-1 4.541006792749e-2 2.575112278862e-2 6.177435454749e-3 3.519895957896e-2 4.843353571154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994592265806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791322259503e-1 5.189332708612e-1 4.483626300183e-1 7.512037426461e-1 4.453692401527e-1 5.064589854349e-1 1.755095095759e-1 5.043198345721e-1 4.827309573341e-2 3.509190232592e-2 2.682916430456e-3 3.260816401344e-2 4.664674809142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993591919235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801046270915e-1 5.179839953113e-1 4.426455330968e-1 7.582360506556e-1 4.424545089965e-1 5.054546925537e-1 1.724380342127e-1 5.117952496004e-1 4.672344593800e-2 3.263754130916e-2 1.842391268793e-3 3.307478831641e-2 4.820106088417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993254500040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776951455408e-1 5.193910331092e-1 4.472167434876e-1 7.527127135546e-1 4.429217854053e-1 5.018530963879e-1 1.778459233068e-1 5.090597910567e-1 4.749779083499e-2 3.316758637374e-2 2.875875514772e-3 3.383742170701e-2 4.717959376049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994801526904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762635271764e-1 5.185365884976e-1 4.507522035446e-1 7.495927333036e-1 4.430834725016e-1 5.028870519490e-1 1.853237726949e-1 5.015651141118e-1 4.882552903636e-2 3.605014639403e-2 3.118739041480e-3 3.308605850735e-2 4.571659014557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008693849241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889250928896e-1 5.121622272656e-1 4.600843056684e-1 7.623609131781e-1 4.416058717298e-1 4.803040762605e-1 1.807289917945e-1 5.208367019917e-1 4.629965099132e-2 2.662902905184e-2 5.166770260287e-3 3.473577736418e-2 4.885444079465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997358140571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770487542965e-1 5.187994823639e-1 4.449036428714e-1 7.535807289401e-1 4.477859116601e-1 5.083485027181e-1 1.781650129709e-1 5.034770155698e-1 4.804410324271e-2 3.392070720361e-2 2.566462572951e-3 3.423419180647e-2 4.648362435475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995171588850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795795664459e-1 5.182515481068e-1 4.439941583160e-1 7.608784757592e-1 4.461665069281e-1 5.095240996101e-1 1.715675837977e-1 5.023214086226e-1 4.834467499047e-2 3.406461801659e-2 1.745234663136e-3 3.226880393227e-2 4.646490966148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002086008985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751491301514e-1 5.199720629519e-1 4.446996625042e-1 7.611835925330e-1 4.464937673074e-1 5.012683110292e-1 1.793007110218e-1 5.060848981262e-1 4.685797011783e-2 3.712530420362e-2 2.079811192861e-3 3.376143508956e-2 4.810935275580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000384796215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826947087288e-1 5.161371978533e-1 4.468044349262e-1 7.580308785909e-1 4.506573037833e-1 4.990899074188e-1 1.741244079319e-1 5.058505303205e-1 4.658980072950e-2 3.381589388388e-2 2.322019228699e-3 3.639489916373e-2 4.787281365605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995667357060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751264931792e-1 5.199109528038e-1 4.429700178264e-1 7.520911089596e-1 4.391216398364e-1 5.098041178541e-1 1.808481614439e-1 5.081163701824e-1 4.842761283249e-2 3.438328955219e-2 2.293644708193e-3 3.582065429453e-2 4.675329358653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010696315880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940023988918e-1 5.097987454870e-1 4.353505191172e-1 7.511348939453e-1 4.712760703891e-1 5.162833581147e-1 1.883704547963e-1 4.823369300969e-1 4.790132427328e-2 3.436361438585e-2 5.836836103266e-3 2.685814898242e-2 4.718302129672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984629427693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897923531196e-1 5.864939092410e-1 3.860168089370e-1 5.776266853896e-1 3.977449586500e-1 5.501245528616e-1 2.970972968585e-1 5.173306225103e-1 5.044251297026e-2 6.095229174263e-2 6.445111882460e-2 5.364500220860e-2 5.291131437984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014102208556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902440817923e-1 5.120593944294e-1 4.669938438933e-1 7.606641045660e-1 4.443412991270e-1 4.778919931871e-1 1.802384165985e-1 5.167455876017e-1 4.630516332486e-2 2.596583961636e-2 4.977635795961e-3 3.884758989930e-2 4.882725872370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017296793862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915724693978e-1 5.109221192992e-1 4.737697046445e-1 7.643120269046e-1 4.357217895634e-1 4.725653277233e-1 1.788128158635e-1 5.246205463880e-1 4.637363343812e-2 2.618226814294e-2 4.620326421726e-3 3.874769103660e-2 4.907607503829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980385533153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903813169775e-1 5.863220316261e-1 3.873223515537e-1 5.860263798504e-1 3.871849966749e-1 5.466703593596e-1 2.935607334127e-1 5.216329515219e-1 5.106285033960e-2 5.987876897409e-2 6.127978331750e-2 5.516980984903e-2 5.389319969638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015146732903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945096793278e-1 5.089640008230e-1 4.387118912347e-1 7.601407981808e-1 4.705487762319e-1 5.130424086143e-1 1.853525436403e-1 4.831957628866e-1 4.767573037508e-2 3.320758537085e-2 5.262871990772e-3 2.740051159724e-2 4.713417262916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010467499034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906353907589e-1 5.096204081578e-1 4.561390688015e-1 7.613842379947e-1 4.418830665665e-1 5.059754984354e-1 1.825989002575e-1 4.994964770662e-1 4.909611644933e-2 3.252421469734e-2 5.170066049761e-3 2.934698734581e-2 4.659706645279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996041199934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760029647236e-1 5.199675147253e-1 4.349757409040e-1 7.544713355357e-1 4.538823709836e-1 5.092558069973e-1 1.762015516706e-1 5.063087513160e-1 4.635973155058e-2 3.410295279659e-2 2.223322718514e-3 3.347338182977e-2 4.881577418231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995120386523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755098625102e-1 5.192741641788e-1 4.366327142865e-1 7.579434557080e-1 4.528253472093e-1 5.071722982699e-1 1.761316196057e-1 5.056306174110e-1 4.579800585501e-2 3.369400427329e-2 2.510175260343e-3 3.325170469522e-2 4.874641726008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016393265947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962113520358e-1 5.089880820937e-1 4.642844738983e-1 7.580064438621e-1 4.445830036880e-1 5.086607303246e-1 1.802435813992e-1 4.917444305659e-1 5.021450046478e-2 3.431309064701e-2 4.420544189334e-3 2.871597119027e-2 4.600706158828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033782191108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023761621680e-1 5.121962759803e-1 4.694334173195e-1 7.621589153540e-1 4.973664501908e-1 5.012275692029e-1 1.719217860229e-1 4.551157886932e-1 4.985432857736e-2 3.084913760898e-2 1.058405941664e-2 2.469973672251e-2 4.599856385077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981678566835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872275623900e-1 5.896583292910e-1 3.846668805677e-1 5.698589084492e-1 4.013529206356e-1 5.217749319973e-1 2.905767613448e-1 5.543756869769e-1 5.384951528823e-2 5.291220058544e-2 6.290821385955e-2 6.319404681736e-2 4.932260863163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990119665832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969974736100e-1 5.852494742856e-1 3.945630202578e-1 5.823430069880e-1 4.001946458412e-1 5.098346712683e-1 2.918264083621e-1 5.475255154704e-1 5.594688723337e-2 5.683084635278e-2 5.921727966531e-2 6.143827267622e-2 4.815216382065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024350334812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967565611888e-1 5.087190715537e-1 4.641278913721e-1 7.522799586667e-1 4.616497493434e-1 5.038930460047e-1 1.857911658500e-1 4.857612430551e-1 4.953156835118e-2 3.432611914159e-2 5.165629921436e-3 2.952297602077e-2 4.682535434259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986688702196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939164164396e-1 5.852008259891e-1 3.906587061648e-1 5.952626925805e-1 3.759253737501e-1 5.440427555611e-1 2.936923401277e-1 5.268680184167e-1 5.272064376263e-2 5.782495126932e-2 5.585270386709e-2 5.961409227469e-2 5.510918199311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967076513790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848664346556e-1 5.941932578456e-1 3.805781467415e-1 5.512089778787e-1 4.068407049305e-1 5.520434471304e-1 2.958118378445e-1 5.207091937336e-1 4.715653306141e-2 6.198923577972e-2 6.781723565431e-2 5.089440360428e-2 5.296710492991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022284611948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973398486254e-1 5.061521846685e-1 4.673632376502e-1 7.668948290466e-1 4.528211796091e-1 4.756827984868e-1 1.825905653458e-1 5.101013616364e-1 4.590636291569e-2 2.641190939612e-2 5.647034153579e-3 3.591514582527e-2 4.945815458864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992774209388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760210167998e-1 5.189276807829e-1 4.535399753246e-1 7.525378069217e-1 4.397212885530e-1 4.984272274326e-1 1.809285730464e-1 5.073728387089e-1 4.778993511784e-2 3.146517381308e-2 3.064592693605e-3 3.633223198196e-2 4.664586821160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975854026551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856847239444e-1 5.927839287591e-1 3.825497246004e-1 5.666192601066e-1 4.087364353465e-1 5.510943716709e-1 2.875478082022e-1 5.215266890364e-1 4.755305930325e-2 6.104799362738e-2 6.568398473557e-2 5.143565561762e-2 5.359039160089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992225148974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991046595650e-1 5.832207726983e-1 3.946730519312e-1 5.956512680442e-1 3.875922252183e-1 5.384482208439e-1 2.902099245222e-1 5.226222405369e-1 5.120722440294e-2 5.848055027145e-2 5.829297216020e-2 5.801992916974e-2 5.470210960950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018494700817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000657627650e-1 5.047408195379e-1 4.899314222483e-1 7.562018506793e-1 4.481237988495e-1 4.536045082250e-1 1.892964967841e-1 5.158940369169e-1 4.510016855413e-2 2.479919394175e-2 7.276389017793e-3 3.545871252438e-2 4.800154077253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995698068388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834948963498e-1 5.165925684244e-1 4.492588201995e-1 7.542254563252e-1 4.462419544699e-1 4.987985581341e-1 1.775777459602e-1 5.060690437776e-1 4.697856472655e-2 3.231472318819e-2 3.086258424709e-3 3.380204594133e-2 4.725743246673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976417651963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858191737855e-1 5.914081910772e-1 3.869256256295e-1 5.743674942288e-1 3.906406990383e-1 5.495563841346e-1 2.931820807899e-1 5.238895482312e-1 4.928437563083e-2 5.975075881870e-2 6.473509665674e-2 5.384671876141e-2 5.301150518067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028509071739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004471217462e-1 5.094461149875e-1 4.415926130732e-1 7.671882696613e-1 5.062702159747e-1 5.152899270363e-1 1.767341987717e-1 4.517437027699e-1 4.890351495273e-2 3.175110507068e-2 9.532401097003e-3 2.350478368130e-2 4.610510291604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994020814757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776470244718e-1 5.181106766372e-1 4.547557761440e-1 7.424343910702e-1 4.393356686319e-1 5.063674035197e-1 1.893868167870e-1 4.995005711061e-1 4.970097429059e-2 3.582124761858e-2 3.351930236262e-3 3.255228371807e-2 4.505605052563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989446691442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756541157121e-1 5.202462856770e-1 4.468240945317e-1 7.508696011897e-1 4.422682801474e-1 5.045951272132e-1 1.784734852086e-1 5.066289336672e-1 4.773329624462e-2 3.314920195283e-2 2.934209981354e-3 3.341800006361e-2 4.665205985288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033396316226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.136570387202e-1 5.013562201674e-1 4.615034202997e-1 7.585827101136e-1 4.833717895506e-1 5.036520719642e-1 1.854161769032e-1 4.653476932478e-1 4.908464172172e-2 2.977182837105e-2 1.005788860157e-2 2.601748918087e-2 4.557734738439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983579147130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843460619170e-1 5.882363108834e-1 3.900049461190e-1 5.787479418452e-1 3.903946308406e-1 5.429814603610e-1 3.041225069442e-1 5.166997664576e-1 5.062668731205e-2 6.229939888603e-2 6.135411046303e-2 5.833455804514e-2 5.543076705534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020574928141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990036115666e-1 5.062231480976e-1 4.722138825246e-1 7.541287887986e-1 4.513270054812e-1 4.722584760560e-1 1.894836504476e-1 5.131204739282e-1 4.571116143956e-2 2.612604139676e-2 6.232775451460e-3 3.581169498585e-2 4.893421796651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018728640752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952420801923e-1 5.072871099364e-1 4.649351387726e-1 7.556953266585e-1 4.510418688365e-1 4.952684805175e-1 1.925856336414e-1 4.938231386380e-1 4.836844607047e-2 3.116885442965e-2 6.362043241574e-3 3.098032323416e-2 4.597019658250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015126017095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869072445429e-1 5.109374147046e-1 4.583510660931e-1 7.647368286947e-1 4.488710686415e-1 4.975613805763e-1 1.889182161819e-1 4.953835337738e-1 4.817610729257e-2 3.182964235350e-2 6.187611962462e-3 3.068310822919e-2 4.658279404854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987757043966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935890744809e-1 5.845207250819e-1 3.905313272844e-1 5.831305249349e-1 3.905693548140e-1 4.941167845946e-1 2.948477882509e-1 5.697950867365e-1 5.326329666436e-2 4.990987445912e-2 6.644109785239e-2 6.585327715869e-2 5.118883165376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992415931010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965381079485e-1 5.824254770086e-1 3.891939017560e-1 5.925191286777e-1 4.011254865531e-1 4.888528904056e-1 2.978193036643e-1 5.582875929289e-1 5.588418533893e-2 5.454925362919e-2 6.095672226069e-2 6.342074593551e-2 5.084313490346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006231782055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888628735078e-1 5.124257389691e-1 4.531597344719e-1 7.490808134290e-1 4.410381757393e-1 5.066093467539e-1 1.917200541566e-1 4.985124759562e-1 4.891108887636e-2 3.343123899115e-2 5.676792877670e-3 3.051017717218e-2 4.629327115398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016453860010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897552624718e-1 5.118028800640e-1 4.699729337887e-1 7.598487697819e-1 4.420597460187e-1 4.767370090891e-1 1.830059432427e-1 5.210065463234e-1 4.627179347037e-2 2.588289847401e-2 4.996873112251e-3 3.611185238941e-2 4.900135178417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997339673772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725443582698e-1 5.220203628993e-1 4.338971461173e-1 7.511263200964e-1 4.459175439718e-1 5.119787128157e-1 1.818351988836e-1 5.096035825745e-1 4.725477919367e-2 3.401069804306e-2 2.497981547556e-3 3.601545618093e-2 4.863753317859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995166394508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758515121488e-1 5.204614432708e-1 4.482747552042e-1 7.506190441896e-1 4.410147338315e-1 4.995800057147e-1 1.812940097661e-1 5.109530938289e-1 4.654422507787e-2 3.341266985156e-2 3.496231668967e-3 3.517132931342e-2 4.849334064154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016331229679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937235939468e-1 5.088395854039e-1 4.650188446115e-1 7.611192856628e-1 4.415248611594e-1 4.807331102168e-1 1.819631030416e-1 5.208575233914e-1 4.622016677326e-2 2.662654785999e-2 4.709015557532e-3 3.598921247314e-2 4.900637958131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993600351421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715413528663e-1 5.228405443816e-1 4.436395481857e-1 7.461972126280e-1 4.412458440819e-1 5.124927917292e-1 1.802801105674e-1 5.093037535846e-1 4.844219276407e-2 3.446412134489e-2 2.294905183294e-3 3.378091496352e-2 4.707705914022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992235097891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741289761687e-1 5.210700117343e-1 4.450080721957e-1 7.519492845127e-1 4.339543498766e-1 5.048187945412e-1 1.788092116529e-1 5.173652969299e-1 4.768544690074e-2 3.334335594769e-2 2.324628115023e-3 3.407715340715e-2 4.770051590828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997297286860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745658412743e-1 5.196823613742e-1 4.435749785253e-1 7.582867386438e-1 4.396591337500e-1 5.068857829016e-1 1.769535684932e-1 5.121107412479e-1 4.721235414121e-2 3.332779948293e-2 1.891258267139e-3 3.535205766498e-2 4.779467109366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997205521599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780459189739e-1 5.184214381826e-1 4.429288048676e-1 7.593166851092e-1 4.415610349675e-1 5.083663006579e-1 1.741446213204e-1 5.105977557520e-1 4.691321045374e-2 3.297282118552e-2 1.811033376890e-3 3.441206595714e-2 4.771383079412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018531699918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949167420661e-1 5.087801190033e-1 4.647339940268e-1 7.596260438745e-1 4.480002827599e-1 5.046768227443e-1 1.807766967932e-1 4.919061897633e-1 5.011735563768e-2 3.535434672790e-2 4.880653201703e-3 2.878298903842e-2 4.597946428128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993971524108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731571300418e-1 5.207412154632e-1 4.383234379969e-1 7.524847139937e-1 4.527536129192e-1 5.107413643720e-1 1.813158959640e-1 4.992424579092e-1 4.738593373508e-2 3.569012701892e-2 2.862977557968e-3 3.188537023056e-2 4.738728690570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017985439142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977642213680e-1 5.064352464209e-1 4.550807597112e-1 7.503241403017e-1 4.789197821395e-1 5.053430876549e-1 1.914770534853e-1 4.713698340373e-1 4.754166279210e-2 3.200676553780e-2 7.286828248512e-3 2.825949350186e-2 4.617656394261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997927850592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971830240685e-1 5.831144610137e-1 3.996261880230e-1 5.955162995955e-1 3.869821327533e-1 5.111982257547e-1 2.939962310734e-1 5.471479116834e-1 5.748378224036e-2 6.000545470003e-2 5.897257685450e-2 5.784885398601e-2 4.885270884612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019049387052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909118749381e-1 5.135486066097e-1 4.670171859995e-1 7.510796430955e-1 4.679757420709e-1 4.988044296819e-1 1.871187145172e-1 4.799664764811e-1 4.823174179790e-2 3.348066139275e-2 7.111695350049e-3 2.702030912773e-2 4.678230598949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979623857021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845403965024e-1 5.921999887768e-1 4.085239150856e-1 5.566582464930e-1 3.874275621833e-1 5.125680568637e-1 2.981468371907e-1 5.573300981760e-1 5.279154619423e-2 5.048057357820e-2 6.729657454545e-2 6.469256309618e-2 4.696749833492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983476169395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961596271135e-1 5.861131359571e-1 3.906682635178e-1 5.970050817419e-1 3.862766097253e-1 5.193349347712e-1 2.849416038744e-1 5.476309727302e-1 5.738254365441e-2 6.026308586784e-2 5.481717140185e-2 5.385665074569e-2 4.902648829330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018773367459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949120388572e-1 5.074122417798e-1 4.528083170139e-1 7.552169362867e-1 4.809977394618e-1 5.085588044385e-1 1.896824443576e-1 4.678421376401e-1 4.781796592277e-2 3.310847290439e-2 7.167091425139e-3 2.755653878470e-2 4.569263858641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992671884393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824490103061e-1 5.168115522557e-1 4.472167601625e-1 7.588057125056e-1 4.393249527203e-1 5.045918939237e-1 1.721658075181e-1 5.102515486934e-1 4.736713174451e-2 3.179377144672e-2 1.973881384532e-3 3.251644448953e-2 4.740341724276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990383440233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790847851213e-1 5.185303205739e-1 4.380636269326e-1 7.507883550940e-1 4.465101074934e-1 5.079127083303e-1 1.801803591240e-1 5.053797628356e-1 4.613958251363e-2 3.286049168206e-2 2.810838107843e-3 3.343626246581e-2 4.868623995889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994860013846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774779372385e-1 5.202880934173e-1 4.413759938635e-1 7.485075929387e-1 4.510824890386e-1 5.058132425555e-1 1.797644257697e-1 5.056858695971e-1 4.606482755404e-2 3.318331568659e-2 3.011909600795e-3 3.382617601844e-2 4.877814056692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994106633368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752933217431e-1 5.197938786483e-1 4.485865169037e-1 7.518953669735e-1 4.352303257505e-1 5.082760772803e-1 1.798523675355e-1 5.101544321495e-1 4.824782027523e-2 3.311473597282e-2 2.801461694708e-3 3.395543375313e-2 4.690489468767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993733925572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803747535415e-1 5.173581401465e-1 4.447874369801e-1 7.581439718687e-1 4.428037888720e-1 5.038303006806e-1 1.740463615021e-1 5.102579137084e-1 4.677794895041e-2 3.269083403879e-2 2.009652756737e-3 3.282307383314e-2 4.782974869323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995706017146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797248172076e-1 5.178166165494e-1 4.418016274088e-1 7.577620091875e-1 4.450473549805e-1 5.112500136433e-1 1.743899560570e-1 5.064395655385e-1 4.755764981204e-2 3.257307697017e-2 1.732320319568e-3 3.230948503988e-2 4.730152443227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994577006853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764256955151e-1 5.192139797978e-1 4.480875294459e-1 7.534060417936e-1 4.430108892962e-1 5.042033894956e-1 1.803995893748e-1 5.056064805556e-1 4.796054018889e-2 3.280966305979e-2 2.796225690910e-3 3.377475386774e-2 4.688222877156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017919776243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989889119009e-1 5.074129361340e-1 4.832330745751e-1 7.486150552627e-1 4.463116507862e-1 4.647298629924e-1 1.889043374110e-1 5.172413694057e-1 4.556191816294e-2 2.469648510380e-2 6.855565525403e-3 3.679873768354e-2 4.856987129932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996759803076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745591261431e-1 5.204904122507e-1 4.434724019542e-1 7.529256188157e-1 4.475986584614e-1 5.080517534035e-1 1.794968185534e-1 5.049835512080e-1 4.822026066389e-2 3.363211319626e-2 2.474475302900e-3 3.404272662176e-2 4.681188650121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994549596800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792462429920e-1 5.178763272370e-1 4.489929290668e-1 7.576923799662e-1 4.413659734341e-1 5.030282451682e-1 1.764853168418e-1 5.057171142087e-1 4.799534511524e-2 3.367844774871e-2 2.543176970272e-3 3.316446919542e-2 4.676362885514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019841154822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983910632606e-1 5.078698620261e-1 4.506085798371e-1 7.584387757912e-1 4.772099311938e-1 5.018171205839e-1 1.836154221255e-1 4.800078242235e-1 4.741131327811e-2 3.295510355319e-2 5.735802321950e-3 2.853724607378e-2 4.724311055293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993040159488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934268573041e-1 5.860716875735e-1 3.842730614312e-1 5.899254624922e-1 4.000850343460e-1 5.459762176455e-1 2.918141147050e-1 5.163983237140e-1 5.040582322195e-2 6.337890378963e-2 5.785900258926e-2 5.777246702350e-2 5.565320365230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997079666053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759094508312e-1 5.197779656842e-1 4.497363121246e-1 7.597709685175e-1 4.417102274808e-1 4.996183667717e-1 1.778639476100e-1 5.064706975059e-1 4.765289505812e-2 3.415138038730e-2 2.108422540822e-3 3.495139408804e-2 4.735763745293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008612945551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861740894047e-1 5.147546912250e-1 4.722810909393e-1 7.553412440970e-1 4.420208624580e-1 4.711010518777e-1 1.844893443168e-1 5.208756038015e-1 4.585083249394e-2 2.515603045744e-2 6.035607160749e-3 3.548910916051e-2 4.904338815860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975877813113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905548199141e-1 5.897225174696e-1 3.912336633746e-1 5.744697575973e-1 3.843038269234e-1 5.509227476991e-1 2.847250758524e-1 5.301368026462e-1 5.041211047862e-2 5.714798891493e-2 6.435352885822e-2 5.667911438153e-2 5.121585900316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036255020567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139609151754e-1 5.004957729980e-1 4.765054206814e-1 7.695461308154e-1 4.710753719729e-1 4.700658985894e-1 1.778545848954e-1 4.961637541904e-1 4.665424256759e-2 2.663406944927e-2 9.240897216028e-3 2.970573751387e-2 4.835222450150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021578422149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928492521125e-1 5.099150947817e-1 4.451572531270e-1 7.681411077717e-1 4.654719647198e-1 5.057074342346e-1 1.769809856716e-1 4.914218449368e-1 4.756250963062e-2 3.647290747846e-2 4.707322014950e-3 2.917045529237e-2 4.802029037670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002921087017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827020496202e-1 5.148596792777e-1 4.416242116956e-1 7.662862756195e-1 4.504506597238e-1 5.051341422810e-1 1.734946084637e-1 5.017355715981e-1 4.669119369602e-2 3.495432904365e-2 1.867464784685e-3 3.554177612021e-2 4.757912509271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999459152879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764649215673e-1 5.182822760641e-1 4.456707891524e-1 7.520907002610e-1 4.492334856421e-1 5.006633643666e-1 1.834397945359e-1 5.051627960008e-1 4.698174446007e-2 3.486714729246e-2 2.579969739811e-3 3.617622335014e-2 4.784594044647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993749932740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753358776180e-1 5.205904347538e-1 4.463133337371e-1 7.499992594887e-1 4.421957612075e-1 5.091024672329e-1 1.807500687536e-1 5.032281664125e-1 4.910218226825e-2 3.373042437465e-2 2.485661954305e-3 3.461759818468e-2 4.629869675356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981004030734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881782919399e-1 5.877726639065e-1 3.851609501925e-1 5.849118571880e-1 3.946055148182e-1 5.477282818787e-1 2.904728670666e-1 5.213062658238e-1 5.023107386544e-2 6.104411511997e-2 5.980796906717e-2 5.565967924598e-2 5.412450062124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979828941902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894060161024e-1 5.881360921898e-1 3.914233495285e-1 5.777726512622e-1 3.892524444053e-1 5.464943311336e-1 2.913637610095e-1 5.251025004583e-1 5.008004817227e-2 5.881720672456e-2 6.395703570601e-2 5.591277806214e-2 5.211072714740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013688534592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919449252254e-1 5.115582167503e-1 4.716753107183e-1 7.593238640248e-1 4.448587484276e-1 4.709752210064e-1 1.820538207608e-1 5.199693007347e-1 4.634561589403e-2 2.544909352768e-2 5.444654772021e-3 3.531381616896e-2 4.877594658105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997059255348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754902686066e-1 5.196426589933e-1 4.444419949727e-1 7.537255108993e-1 4.464910548416e-1 5.080859375669e-1 1.793415995277e-1 5.051839558876e-1 4.821665726191e-2 3.365428514518e-2 2.297524002928e-3 3.371088073386e-2 4.677692690784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997969159154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774608133315e-1 5.192818209934e-1 4.419541239977e-1 7.579586415588e-1 4.432728605563e-1 5.077714149914e-1 1.761755463805e-1 5.100988356251e-1 4.716949139774e-2 3.292716764301e-2 1.777653547484e-3 3.376720947492e-2 4.835357965634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013166544595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917893950839e-1 5.103964126533e-1 4.405922778383e-1 7.547639992109e-1 4.738635679396e-1 5.132855141376e-1 1.852085872969e-1 4.817520207774e-1 4.791970965171e-2 3.356642325022e-2 5.609271250046e-3 2.752567329277e-2 4.689369221233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993461765558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776072125196e-1 5.197059655796e-1 4.491869115678e-1 7.520440330124e-1 4.395237516238e-1 5.074339242758e-1 1.767297780456e-1 5.065309300546e-1 4.841414391220e-2 3.357301766811e-2 2.526828478553e-3 3.357083770591e-2 4.661443111428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993549477307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805986154665e-1 5.183984999635e-1 4.409520829811e-1 7.522344323308e-1 4.491954037289e-1 5.047272813919e-1 1.775172042368e-1 5.061632595036e-1 4.590460409031e-2 3.319831486512e-2 2.755073596842e-3 3.295586437137e-2 4.894884078043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974263393706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875658609059e-1 5.890973508556e-1 4.117958454943e-1 5.685311018002e-1 3.865328623862e-1 5.039077911483e-1 2.893071123295e-1 5.609154829523e-1 5.276399452216e-2 4.950708535255e-2 6.509422592223e-2 6.166920532012e-2 4.757547471687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015151175414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921782240597e-1 5.109474519450e-1 4.558318219743e-1 7.507201586051e-1 4.572441592158e-1 5.087590143316e-1 1.869775673463e-1 4.898850753152e-1 4.797336700919e-2 3.275206770559e-2 6.321411953459e-3 2.861968885000e-2 4.694116710307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997558361168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742303429980e-1 5.199696247220e-1 4.429597624813e-1 7.580736331159e-1 4.397331223163e-1 5.097394777588e-1 1.769125895233e-1 5.114397119491e-1 4.764014832331e-2 3.484607731897e-2 1.663328805631e-3 3.274927431708e-2 4.760126753790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001863356426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771830423763e-1 5.174690393617e-1 4.468186472992e-1 7.622342430264e-1 4.387687326429e-1 5.087918967725e-1 1.769416056256e-1 5.080028868699e-1 4.849910857558e-2 3.588551378192e-2 1.719259633141e-3 3.309185630929e-2 4.645752415116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994630528963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738098308896e-1 5.207909138038e-1 4.380292176151e-1 7.513324851547e-1 4.486352537868e-1 5.131254405589e-1 1.798687704807e-1 5.024994933945e-1 4.768331462004e-2 3.614648935989e-2 2.430723084747e-3 3.301864261437e-2 4.725995359948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019049655598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924680543324e-1 5.082906930950e-1 4.618398473100e-1 7.645159283652e-1 4.494076542235e-1 5.072918498708e-1 1.822839995560e-1 4.891013656717e-1 4.980510131059e-2 3.416019548600e-2 5.485763736265e-3 2.915038816799e-2 4.524881447222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001949147834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805819763265e-1 5.170070600190e-1 4.509179082112e-1 7.595101160034e-1 4.384319762465e-1 5.097450628597e-1 1.741165255260e-1 5.049158034115e-1 4.940692992706e-2 3.688537961118e-2 1.819748720146e-3 3.317900475515e-2 4.543165621665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999433480581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753197884799e-1 5.195086514420e-1 4.441664130463e-1 7.630047210377e-1 4.458192948318e-1 5.053195329054e-1 1.743511210208e-1 5.074534053029e-1 4.727268785948e-2 3.534949248948e-2 1.711870238059e-3 3.247646122659e-2 4.768004070053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012550794542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917396451102e-1 5.109505476332e-1 4.422453422298e-1 7.443050346172e-1 4.747519106456e-1 5.124066972967e-1 1.901896390500e-1 4.830251185522e-1 4.752595613135e-2 3.382277961034e-2 6.553644571636e-3 2.790186355307e-2 4.713261554082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998001309875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767651581764e-1 5.188696107482e-1 4.382924831714e-1 7.583689024693e-1 4.417713107310e-1 5.111471064508e-1 1.768979723631e-1 5.114301679803e-1 4.710606693629e-2 3.323778252565e-2 1.778060449655e-3 3.393155460269e-2 4.840513327061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994631498485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770316351573e-1 5.199307227189e-1 4.406764251205e-1 7.519354720232e-1 4.438240040075e-1 5.096515723942e-1 1.745772520037e-1 5.122067970103e-1 4.722966303197e-2 3.367728769963e-2 1.782671315722e-3 3.411410443946e-2 4.799389156271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999113763214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766915519870e-1 5.183806569350e-1 4.412737620040e-1 7.584793796322e-1 4.395382613302e-1 5.104780032807e-1 1.792066156601e-1 5.107490264835e-1 4.804318145809e-2 3.326592569286e-2 2.139234432839e-3 3.384409403144e-2 4.702407028578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988986569579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889979430482e-1 5.871525912927e-1 4.020657122307e-1 5.810055027681e-1 3.885175220853e-1 5.387668709916e-1 2.965647908951e-1 5.224215644825e-1 5.093889302347e-2 5.895651094376e-2 6.236627148438e-2 5.874562713192e-2 5.248676920096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974253146202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874754970958e-1 5.875485787332e-1 3.835285889426e-1 5.791295677077e-1 3.996880136755e-1 5.493349590474e-1 2.907612469103e-1 5.197978995650e-1 4.879976944385e-2 6.167013314910e-2 6.120003592758e-2 5.180588856390e-2 5.351296744026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017006897121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958496202399e-1 5.069368983281e-1 4.607296578657e-1 7.649298026024e-1 4.485459067139e-1 4.803287619583e-1 1.810821142287e-1 5.170691419944e-1 4.644608427799e-2 2.679685854280e-2 4.727033054291e-3 3.464063202369e-2 4.892438529048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993421256012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740844354943e-1 5.204152996355e-1 4.479892840503e-1 7.514939681613e-1 4.350848155279e-1 5.075339798420e-1 1.795785846812e-1 5.110360551182e-1 4.914520708155e-2 3.338845393059e-2 2.330870745571e-3 3.448668271697e-2 4.685361902632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023712150096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967628395504e-1 5.084553655843e-1 4.631928142344e-1 7.687216909376e-1 4.560686438813e-1 4.797670806655e-1 1.743599678768e-1 5.121899671416e-1 4.625228194807e-2 2.686567048150e-2 3.322069343654e-3 3.741951897577e-2 5.033423947534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016315822722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977797773204e-1 5.078727152679e-1 4.397438439158e-1 7.617188035312e-1 4.676877428681e-1 5.151051881285e-1 1.790176542243e-1 4.849689155656e-1 4.906651416863e-2 3.353528519520e-2 4.092297056429e-3 2.862672322354e-2 4.710036225690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992922698742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789887408464e-1 5.189889286478e-1 4.495831621622e-1 7.536430185728e-1 4.385971244339e-1 5.049298321945e-1 1.761363226292e-1 5.077327075032e-1 4.826126259733e-2 3.387165043391e-2 2.421406167402e-3 3.344313269446e-2 4.632540985941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997699476970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775679640405e-1 5.184427437873e-1 4.415572105043e-1 7.601144028782e-1 4.441095499961e-1 5.098844186831e-1 1.750490287243e-1 5.078338604279e-1 4.832485640282e-2 3.285368566830e-2 2.268391387249e-3 3.203942934861e-2 4.765393512132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978899650411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837433116036e-1 5.892615382595e-1 3.995569342548e-1 5.745857330875e-1 3.845653535989e-1 5.394175738020e-1 2.989773799633e-1 5.258610415117e-1 5.101767092339e-2 5.878358792881e-2 6.198357464125e-2 5.846718274880e-2 5.267876808696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013847506947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947835003252e-1 5.087983948908e-1 4.486723969267e-1 7.554125293368e-1 4.632598134917e-1 5.060283827132e-1 1.838425940941e-1 4.896384959761e-1 4.798315915398e-2 3.340632457272e-2 5.111407369717e-3 2.931791211412e-2 4.759259598226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989366352049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736459074495e-1 5.219783031211e-1 4.402503944132e-1 7.474028054416e-1 4.416575073672e-1 5.107630995892e-1 1.793633408274e-1 5.100408029466e-1 4.789672519027e-2 3.319760146354e-2 2.395094356210e-3 3.343921516058e-2 4.733555472251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992844666581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756226353434e-1 5.191217367062e-1 4.505265827893e-1 7.519869345112e-1 4.341115159055e-1 5.021021802056e-1 1.826813110034e-1 5.137923089281e-1 4.778474691873e-2 3.193472146990e-2 3.071088137879e-3 3.340110554263e-2 4.670779911914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017213897896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959760452630e-1 5.087763043470e-1 4.460545723907e-1 7.516171106392e-1 4.801229257952e-1 5.077678338449e-1 1.874443288388e-1 4.778657377940e-1 4.729739281883e-2 3.311120295622e-2 6.835623778501e-3 2.736413042820e-2 4.698068900148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978200383452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837216940858e-1 5.889121074806e-1 3.852990108132e-1 5.712526018252e-1 4.016423722580e-1 5.471656650033e-1 2.993504221025e-1 5.194285721295e-1 4.883057338031e-2 6.211152491988e-2 6.381705874293e-2 5.356726419574e-2 5.310151651460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016677372650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938568286450e-1 5.093055169858e-1 4.633241188793e-1 7.587440587234e-1 4.474022189897e-1 4.810756589116e-1 1.812339198159e-1 5.190429911084e-1 4.661616658696e-2 2.651948849505e-2 4.945016564531e-3 3.591827537310e-2 4.869311357184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998644254767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769039781458e-1 5.188124080788e-1 4.435030872676e-1 7.599697317745e-1 4.405377143093e-1 5.074031836851e-1 1.786380576663e-1 5.067633701776e-1 4.813141572976e-2 3.378815478923e-2 2.311968683462e-3 3.475661085953e-2 4.712457360033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994299433758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803937413671e-1 5.177591408786e-1 4.450553427186e-1 7.596751755496e-1 4.460891426446e-1 5.072062816377e-1 1.720594935962e-1 5.048444908466e-1 4.742276041995e-2 3.204528314663e-2 1.981558754972e-3 3.256921193807e-2 4.719781025938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997755319787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826405606591e-1 5.163253907440e-1 4.457856043569e-1 7.574382153912e-1 4.432613299737e-1 5.040288178971e-1 1.768399977108e-1 5.079945785133e-1 4.701994883585e-2 3.258155403469e-2 2.584944380336e-3 3.346137290118e-2 4.779300438916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000110463636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784255080271e-1 5.178721527780e-1 4.556672590866e-1 7.552303910164e-1 4.406225167026e-1 4.965801368063e-1 1.784530409217e-1 5.110591207672e-1 4.716914909768e-2 3.281593918954e-2 2.965017023378e-3 3.591373224958e-2 4.733649996957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018049851285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946616824478e-1 5.081080510638e-1 4.682412236976e-1 7.609221739254e-1 4.446195157391e-1 4.771302312657e-1 1.817801551880e-1 5.204920839396e-1 4.609406835738e-2 2.641845104695e-2 5.001689019054e-3 3.573851061976e-2 4.884201497469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994852550518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787956479885e-1 5.186624302588e-1 4.375823813134e-1 7.515769678150e-1 4.492813368442e-1 5.071496272676e-1 1.785648018750e-1 5.079259691565e-1 4.628488979129e-2 3.312866885444e-2 2.674859419722e-3 3.432540489783e-2 4.889956503582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994505272089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790707107281e-1 5.179914670926e-1 4.452325943801e-1 7.585214049457e-1 4.394990646493e-1 5.095921712625e-1 1.732086560594e-1 5.092737634430e-1 4.811607230665e-2 3.236510691710e-2 1.959081644704e-3 3.282325534023e-2 4.685192331998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998819591115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775816836892e-1 5.177715976061e-1 4.485558054569e-1 7.560997072662e-1 4.416488722386e-1 5.064725747937e-1 1.783217113385e-1 5.077897923765e-1 4.793206433046e-2 3.267059989581e-2 2.401566614652e-3 3.483076451738e-2 4.674285099146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996598522127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788614033917e-1 5.182550954597e-1 4.391297276953e-1 7.607213974418e-1 4.425739947499e-1 5.107190749778e-1 1.729427038822e-1 5.103854444347e-1 4.762658460156e-2 3.304383326516e-2 1.795729612903e-3 3.301996477900e-2 4.752356783546e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999420796793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218604748935e0 3.992807240460e-1 1.180199215628e0 1.131125444210e0 1.878675530193e0 1.398409305234e-1 7.554549868737e-2 -7.143074934401e-2 5.185403349245e-3 1.704905241325e-2 1.232523558548e-2 9.648776202776e-3 3.370986364053e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987930661782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206525098500e0 4.054802927296e-1 1.694441364222e0 1.131144998522e0 1.348972090405e0 -1.337405527628e-2 7.450746875590e-2 9.291138856763e-2 3.920132057829e-3 1.130223064219e-2 1.259599499725e-2 1.489992024351e-2 4.603737416331e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985540829674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208222384191e0 4.051943610597e-1 1.700412320879e0 1.124580540290e0 1.348272529657e0 -1.417974614283e-2 7.404676503524e-2 9.196026415313e-2 3.800341591299e-3 1.130116751293e-2 1.253847945314e-2 1.495759876407e-2 4.433823230442e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010028059654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.239299639947e0 3.876170806036e-1 1.195856507667e0 1.136931456339e0 1.876250363521e0 1.277946311450e-1 7.258676261957e-2 -7.306212930013e-2 5.213240097586e-3 1.685334351792e-2 1.182580194947e-2 9.481082289527e-3 3.380279257694e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990150985841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220397366265e0 3.980325292009e-1 1.685287652136e0 1.134493714288e0 1.348847742684e0 -1.068936045338e-2 7.746281443183e-2 8.884236478750e-2 4.073069154593e-3 1.121514093126e-2 1.259265504267e-2 1.472609536529e-2 4.869202007760e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992594400537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214265898473e0 4.009076378914e-1 1.699153780712e0 1.124943963047e0 1.355491119437e0 -1.493183895107e-2 7.472633708838e-2 9.075676720857e-2 4.044958843305e-3 1.118310151865e-2 1.263956894210e-2 1.474412889943e-2 4.668977427635e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989547468559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222723135588e0 3.977081088661e-1 1.166882195283e0 1.136161123657e0 1.867119427963e0 1.413400118823e-1 7.619420580425e-2 -6.567837029441e-2 4.883368750953e-3 1.680629322222e-2 1.253239967981e-2 9.242040514812e-3 3.633527641537e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001203441350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231268028425e0 3.937258647377e-1 1.667878519221e0 1.121711207668e0 1.401147743107e0 -9.562038321459e-3 7.589661169504e-2 7.158356561475e-2 3.717394667039e-3 1.137450367945e-2 1.213313047157e-2 1.545045254269e-2 4.878457841398e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961889628247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179906581575e0 4.208825896833e-1 1.152626909765e0 1.105907144374e0 1.842537783474e0 1.742727921128e-1 8.510207666108e-2 -4.983328510815e-2 5.352150208379e-3 1.716361903207e-2 1.442049788186e-2 9.520865247780e-3 4.029903340265e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998963114225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232796901743e0 3.932627815079e-1 1.667739089333e0 1.117439930597e0 1.396877681899e0 -8.742538851097e-3 7.775170133184e-2 7.386695203689e-2 3.940601974369e-3 1.139896693805e-2 1.218999250980e-2 1.547101474803e-2 4.970038457102e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976229609936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199839385717e0 4.106741995459e-1 1.681136817049e0 1.111764231188e0 1.358897065077e0 -5.254329215378e-3 7.914291951067e-2 9.185550233883e-2 3.868913844347e-3 1.146897132685e-2 1.291581006467e-2 1.526270441750e-2 4.657419071418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976961177796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191551871891e0 4.139153532556e-1 1.691188838146e0 1.114849979684e0 1.343729027187e0 -7.593659349456e-3 7.948800799044e-2 1.013494801862e-1 4.053880539188e-3 1.143714062150e-2 1.320574385149e-2 1.503795522576e-2 4.747558567841e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978560856461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205174980369e0 4.072313044724e-1 1.693173224783e0 1.108387024772e0 1.346690002281e0 -1.013024975379e-2 7.895487132581e-2 1.006264399934e-1 4.184343174508e-3 1.127855518423e-2 1.306798344344e-2 1.504468019355e-2 4.877696222629e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968467623963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192416299376e0 4.148702690804e-1 1.683040996458e0 1.108079199735e0 1.333975363962e0 -2.405504590284e-3 8.334437943143e-2 1.060904096184e-1 4.100525318900e-3 1.144604379049e-2 1.338040942645e-2 1.521781440291e-2 4.911417954271e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000522022326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236790115034e0 3.896228815971e-1 1.696246028848e0 1.136314696472e0 1.354264852043e0 -1.567965491967e-2 7.354735164537e-2 8.276839816059e-2 3.892037612024e-3 1.099703436520e-2 1.244903735949e-2 1.457861821220e-2 4.730625894963e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989025264211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218994807837e0 3.988697312210e-1 1.174037933101e0 1.127128728435e0 1.860306432369e0 1.481150363758e-1 7.654100305579e-2 -6.287173381825e-2 5.205759077553e-3 1.659015037024e-2 1.306312006210e-2 9.221185089471e-3 3.823111034421e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.143049457623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.412743953195e0 2.781668654382e-1 1.479666707373e0 1.158433241375e0 1.905618080660e0 -3.257732055444e-2 3.620452123966e-2 -1.298108277316e-1 2.494503390994e-3 1.268291978457e-2 1.028975962823e-2 7.643592944474e-3 1.493460880008e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971083716453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188965092353e0 4.156853962139e-1 1.685824162411e0 1.112953584269e0 1.338835781696e0 -4.725613973428e-3 8.103912878072e-2 1.037622892522e-1 4.192918802704e-3 1.149674839577e-2 1.313063938097e-2 1.514443781626e-2 4.779151055132e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.569800142669e-2" y3="-2.651631459327e-2" z3="6.874113540960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185731877149e0" y3="6.923750940388e-1" z3="4.618007611285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.161548621420e0" y3="2.122638350082e0" z3="-1.992008004426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.945128919339e-2" y3="2.891305693538e0" z3="9.091169333189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517058416938e0" y3="-1.412245806608e-2" z3="1.205081128899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266467714982e0" y3="6.842941884450e-1" z3="-1.510963360850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270314365681e0" y3="2.191152832923e0" z3="-9.300559833485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508817939608e0" y3="2.864399855908e0" z3="2.271636182575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946243609541e0" y3="6.967276294437e-4" z3="1.340107809762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715219997608e0" y3="7.128422770194e-1" z3="1.224232436392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679109435808e0" y3="2.133978586965e0" z3="1.542518950796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903706680308e0" y3="2.870293360395e0" z3="-7.021957705894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376893785774e0" y3="-2.380686828964e-2" z3="5.141886235839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182344589901e0" y3="6.694087750427e-1" z3="3.544353323785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202282032315e0" y3="2.118460828222e0" z3="-1.954207191779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417352683956e0" y3="2.837912914568e0" z3="1.268666491881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881735091377e0" y3="-1.975435467958e-2" z3="1.276384882137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630739575478e0" y3="6.975656094951e-1" z3="-2.354799547938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623694617027e0" y3="2.133439434256e0" z3="1.281856858995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850724448877e0" y3="2.832495955308e0" z3="3.200088828048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292152611e1" y3="-1.360366915064e-2" z3="2.497560509113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106234295113e1" y3="6.881651428777e-1" z3="2.446266219195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106280471267e1" y3="2.131543991492e0" z3="3.062935997783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225922509154e1" y3="2.848088603405e0" z3="2.513478433818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471394708641e1" y3="1.071867712402e-2" z3="2.796237529510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351916755844e1" y3="6.850532776041e-1" z3="1.415865785265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348321726729e1" y3="2.128932060965e0" z3="-6.953159389964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476586377310e1" y3="2.887374323585e0" z3="-5.312858618405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724170688127e1" y3="3.774994519531e-3" z3="-2.264256620578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595519980024e1" y3="7.440453381894e-1" z3="-2.355549474323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599626551217e1" y3="2.162664627388e0" z3="1.040547559691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718433014917e1" y3="2.839180023030e0" z3="1.947958935838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970399894308e1" y3="2.352326829395e-2" z3="1.099755788843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846312098291e1" y3="7.487010894218e-1" z3="6.315589884436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842097182442e1" y3="2.112901747511e0" z3="1.306029659798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963670539948e1" y3="2.861381503876e0" z3="-1.103749432368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.512695612889e-2" y3="4.256873053153e0" z3="2.293624672133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230094627574e0" y3="4.975101374657e0" z3="2.193860586898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224430136932e0" y3="6.394438319235e0" z3="2.665992110692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.434704025759e-3" y3="7.105173638245e0" z3="2.881371833883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489486722222e0" y3="4.275745435542e0" z3="3.348495183231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252147495635e0" y3="4.980665074583e0" z3="3.152928263420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239336174539e0" y3="6.368364225209e0" z3="3.159907643395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469617641799e0" y3="7.108477593010e0" z3="2.907136400691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936352182296e0" y3="4.275951210796e0" z3="2.402164712185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718943276841e0" y3="4.976635922971e0" z3="3.670003939561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729223285264e0" y3="6.397937318550e0" z3="3.037556463615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930122718463e0" y3="7.076145727252e0" z3="1.075811827800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396282946825e0" y3="4.229804044113e0" z3="2.345392722316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158041469465e0" y3="4.958423034244e0" z3="2.417159905795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170964491234e0" y3="6.380673399616e0" z3="1.836691998441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391746472813e0" y3="7.068512677256e0" z3="9.777826660273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841074280277e0" y3="4.241861015269e0" z3="3.687922485487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620241469427e0" y3="4.953614414309e0" z3="3.292259279622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610910569218e0" y3="6.359839390378e0" z3="2.408717803874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849519312447e0" y3="7.059804965083e0" z3="1.650066281599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229147863816e1" y3="4.255652854866e0" z3="3.097032542819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106824529912e1" y3="4.955473871667e0" z3="3.808371199455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106073850178e1" y3="6.381143811601e0" z3="3.055829313302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229843994854e1" y3="7.112045961080e0" z3="2.939933672519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475722765238e1" y3="4.306477827603e0" z3="2.203812059794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352706542863e1" y3="4.990994101381e0" z3="2.986599405877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353706446490e1" y3="6.401153943575e0" z3="3.632231942007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475990815239e1" y3="7.111026208466e0" z3="3.455832393392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721490073304e1" y3="4.275410059316e0" z3="1.873044137742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597675176083e1" y3="5.000204804485e0" z3="2.111494764317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595935733648e1" y3="6.397707813936e0" z3="2.345245485198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716758695065e1" y3="7.130906241280e0" z3="-8.850859324592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966451511453e1" y3="4.288834441598e0" z3="1.667761785362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842290938567e1" y3="4.958578364630e0" z3="1.628903912088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845700904828e1" y3="6.379616617439e0" z3="-1.143991453841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969231093040e1" y3="7.117381106804e0" z3="1.497443000653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.904960558914e-2" y3="8.497454319932e0" z3="1.643912983641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234218095732e0" y3="9.228117581670e0" z3="1.854353889017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232367795677e0" y3="1.066856303234e1" z3="1.802946066359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.801437451255e-3" y3="1.137757105019e1" z3="9.643676674077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.438933760359e0" y3="8.485774505935e0" z3="2.039455425934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211953291329e0" y3="9.189585114536e0" z3="-9.764133362183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241916977966e0" y3="1.067285191575e1" z3="-1.434474412705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496362920279e0" y3="1.136266434152e1" z3="1.859012100639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900076444684e0" y3="8.485630677409e0" z3="-2.814882736331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.649254243413e0" y3="9.228861778323e0" z3="-1.308602228113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692580399644e0" y3="1.066146639531e1" z3="1.564411639825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921706266085e0" y3="1.135173500066e1" z3="2.687652424737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412575288016e0" y3="8.499783196691e0" z3="-1.756514371912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160350611132e0" y3="9.254127123905e0" z3="-2.910385191308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162368506735e0" y3="1.067189178419e1" z3="1.153945863473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376895431412e0" y3="1.133978347602e1" z3="2.456323176704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832213889623e0" y3="8.473400580095e0" z3="-1.671827122942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630657071996e0" y3="9.247885872887e0" z3="7.458576980106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629394860944e0" y3="1.060739847123e1" z3="1.751146024000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860788535677e0" y3="1.132678785586e1" z3="2.456955346130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231678110906e1" y3="8.473568828489e0" z3="7.332099507184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111991087266e1" y3="9.239241130912e0" z3="-2.350246398133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109220183541e1" y3="1.065855262895e1" z3="7.868477652785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228868393274e1" y3="1.135887463202e1" z3="1.657964655686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478806646229e1" y3="8.516929042345e0" z3="1.932071724053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355864020131e1" y3="9.158946521888e0" z3="-1.553497205877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352938930908e1" y3="1.069930461063e1" z3="-1.955083956809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476487208019e1" y3="1.139152052349e1" z3="3.620314611192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720455017656e1" y3="8.561663713824e0" z3="1.762933479637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598569145431e1" y3="9.242335657793e0" z3="1.663982540335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598442015031e1" y3="1.067025238358e1" z3="5.905457872112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723690051198e1" y3="1.132241427125e1" z3="1.370001151270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966193902257e1" y3="8.512971434055e0" z3="1.912050619421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843741325870e1" y3="9.226408208086e0" z3="2.087484395081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843816048089e1" y3="1.064977637257e1" z3="2.388896607375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967574509642e1" y3="1.135639402182e1" z3="2.446635506796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.795848902362e-3" y3="1.275934851440e1" z3="8.535019520209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203043831241e0" y3="1.349913382576e1" z3="2.203545928339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216838905725e0" y3="1.490145663229e1" z3="8.447482375950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.168057708361e-3" y3="1.560224392024e1" z3="-3.197096505704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489295551545e0" y3="1.275630587545e1" z3="2.545333683798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258573659650e0" y3="1.344277571514e1" z3="-1.310275293280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280188201146e0" y3="1.488791115957e1" z3="-2.561626913014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492052718837e0" y3="1.561853517457e1" z3="1.044547062602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932958183689e0" y3="1.277042549290e1" z3="3.845003998770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694428199270e0" y3="1.348221860116e1" z3="3.324282701911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691104021909e0" y3="1.491460259412e1" z3="2.692812998029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927013601951e0" y3="1.559607011969e1" z3="2.663809743866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379471850547e0" y3="1.275920624138e1" z3="3.632002955071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166663766822e0" y3="1.347331195108e1" z3="3.902268061202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154990564584e0" y3="1.488573063233e1" z3="3.143047805750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385722578663e0" y3="1.556101035029e1" z3="1.682409450083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857611742891e0" y3="1.274192788943e1" z3="3.235806130938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606060069092e0" y3="1.346285537200e1" z3="3.225461387870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592543776326e0" y3="1.487238097026e1" z3="1.939929377118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816149577554e0" y3="1.559979500919e1" z3="-1.369907575003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230846761807e1" y3="1.276515071988e1" z3="3.345141641590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106366073959e1" y3="1.343963432090e1" z3="3.006591480520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110053831527e1" y3="1.484436562626e1" z3="-5.324768412395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233093028617e1" y3="1.558196007765e1" z3="8.239920463669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473961030735e1" y3="1.278200518302e1" z3="1.872459455872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353883233714e1" y3="1.348547361526e1" z3="2.830811951507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353657163249e1" y3="1.491003848617e1" z3="2.294958898909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478243932395e1" y3="1.562548062685e1" z3="2.489548248826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725590803706e1" y3="1.276790840351e1" z3="-7.722655702554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596959448613e1" y3="1.351368167194e1" z3="-7.350018240603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600243379522e1" y3="1.493555293669e1" z3="2.419012841291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721456361822e1" y3="1.562787136409e1" z3="2.990967697814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968085516420e1" y3="1.279081323698e1" z3="2.910336240158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847746122627e1" y3="1.350490597571e1" z3="2.220175792968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845184451118e1" y3="1.490947326954e1" z3="2.742337773820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968555518395e1" y3="1.560740302588e1" z3="2.071800175484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.494093650902e-3" y3="1.707436243807e1" z3="-1.996490312212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233240166361e0" y3="1.776043440588e1" z3="1.298790067516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207729572441e0" y3="1.916795080794e1" z3="1.853894723145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.624233437860e-2" y3="1.985862004355e1" z3="1.505389879444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472824539498e0" y3="1.702871901279e1" z3="1.516972060117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270519168852e0" y3="1.776579284469e1" z3="5.748030221502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264641214893e0" y3="1.914658736315e1" z3="1.574002360159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512037315713e0" y3="1.985514244302e1" z3="2.167844788010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897500331590e0" y3="1.699884359447e1" z3="1.620222905440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712254174638e0" y3="1.772133334069e1" z3="2.174265418515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721253177872e0" y3="1.914690528987e1" z3="2.052780936455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949287512378e0" y3="1.985689095129e1" z3="1.544398588335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402995592608e0" y3="1.697485080996e1" z3="-2.201526005785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116935625278e0" y3="1.771165620432e1" z3="-1.821587662101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155213561823e0" y3="1.915230536228e1" z3="3.384566558402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377783627639e0" y3="1.984056138787e1" z3="5.032038135429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841142432627e0" y3="1.704727599863e1" z3="4.830500062233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626113457305e0" y3="1.773598874732e1" z3="-1.466539093484e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624658580345e0" y3="1.913769330717e1" z3="2.451658541776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860142398074e0" y3="1.983644652901e1" z3="1.112925044774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229294796369e1" y3="1.699740444451e1" z3="-2.680074230900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105621361434e1" y3="1.772732903278e1" z3="-8.854237031445e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108164356943e1" y3="1.913285909777e1" z3="8.479943349014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232080099016e1" y3="1.984068463712e1" z3="1.306944457323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478281908809e1" y3="1.701846403592e1" z3="1.613466693527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358909128882e1" y3="1.773825057678e1" z3="-2.345956096994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354450673577e1" y3="1.916720897770e1" z3="9.580987076440e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475331305680e1" y3="1.987102504538e1" z3="2.834065477942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722700648299e1" y3="1.704214072658e1" z3="3.010841444399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598972417305e1" y3="1.774472932146e1" z3="1.974038407699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600530062490e1" y3="1.916463865474e1" z3="4.031422224625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721806669464e1" y3="1.983654665346e1" z3="2.907534184203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968455236537e1" y3="1.704513620999e1" z3="2.024555320709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845989671449e1" y3="1.775951430470e1" z3="2.608836906374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845675913429e1" y3="1.916252568943e1" z3="1.743387411124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967114692947e1" y3="1.987643939827e1" z3="1.697400319661e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.653058244130e-2" y3="1.641343592118e1" z3="-1.524407575819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.698811585407e0" y3="1.725495438054e1" z3="-1.458646359392e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300239278095e1" y3="1.732223419644e1" z3="-1.512416438045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.434808258112e0" y3="1.405501040268e1" z3="-1.484912248441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046350286361e1" y3="1.513483297712e1" z3="-1.353410056843e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659001106200e1" y3="1.318773852195e1" z3="-1.331027875666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282264500669e0" y3="9.904963958750e0" z3="-1.381189637016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.882126031564e0" y3="8.917106762929e0" z3="-1.501954015142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352162236017e1" y3="9.904639256857e0" z3="-1.401571750365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.122743837577e0" y3="8.807068002390e0" z3="-1.477639357585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045750092943e1" y3="8.797930773353e0" z3="-1.454720028308e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778470457325e1" y3="6.757509147843e0" z3="-1.351420689012e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862959313284e0" y3="2.543469411026e0" z3="-1.407121250477e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504781098358e0" y3="2.551545170322e0" z3="-1.375621324149e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410566602222e1" y3="2.552785731208e0" z3="-1.338871392047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304917557657e0" y3="1.483118939185e0" z3="-1.382907038042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.683270044090e0" y3="1.226851179627e0" z3="-1.533769732572e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661505390978e1" y3="3.932720110222e-1" z3="-1.477077060797e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0257,-.0265,.0687;-1.1857,.6924,.0462;-1.1615,2.1226,-.1992;.0295,2.8913,.0909;2.5171,-.0141,.1205;1.2665,.6843,-.1511;1.2703,2.1912,-.093;2.5088,2.8644,.2272;4.9462,.0007,.134;3.7152,.7128,.1224;3.6791,2.134,.1543;4.9037,2.8703,-.0702;7.3769,-.0238,.0514;6.1823,.6694,.0354;6.2023,2.1185,-.1954;7.4174,2.8379,.1269;9.8817,-.0198,.1276;8.6307,.6976,-.2355;8.6237,2.1334,.1282;9.8507,2.8325,.32;12.3029,-.0136,.2498;11.0623,.6882,.2446;11.0628,2.1315,.3063;12.2592,2.8481,.2513;14.7139,.0107,.028;13.5192,.6851,.1416;13.4832,2.1289,-.0695;14.7659,2.8874,-.0531;17.2417,.0038,-.2264;15.9552,.744,-.2356;15.9963,2.1627,.1041;17.1843,2.8392,.1948;19.704,.0235,.11;18.4631,.7487,.0632;18.421,2.1129,.1306;19.6367,2.8614,-.1104;.0151,4.2569,.2294;-1.2301,4.9751,.2194;-1.2244,6.3944,.2666;-.0014,7.1052,.2881;2.4895,4.2757,.3348;1.2521,4.9807,.3153;1.2393,6.3684,.316;2.4696,7.1085,.2907;4.9364,4.276,.2402;3.7189,4.9766,.367;3.7292,6.3979,.3038;4.9301,7.0761,.1076;7.3963,4.2298,.2345;6.158,4.9584,.2417;6.171,6.3807,.1837;7.3917,7.0685,.0978;9.8411,4.2419,.3688;8.6202,4.9536,.3292;8.6109,6.3598,.2409;9.8495,7.0598,.165;12.2915,4.2557,.3097;11.0682,4.9555,.3808;11.0607,6.3811,.3056;12.2984,7.112,.294;14.7572,4.3065,.2204;13.5271,4.991,.2987;13.5371,6.4012,.3632;14.7599,7.111,.3456;17.2149,4.2754,.1873;15.9768,5.0002,.2111;15.9594,6.3977,.2345;17.1676,7.1309,-.0885;19.6645,4.2888,.1668;18.4229,4.9586,.1629;18.457,6.3796,-.1144;19.6923,7.1174,.1497;-.039,8.4975,.1644;-1.2342,9.2281,.1854;-1.2324,10.6686,.1803;-.0098,11.3776,.0964;2.4389,8.4858,.2039;1.212,9.1896,-.0976;1.2419,10.6729,-.1434;2.4964,11.3627,.1859;4.9001,8.4856,-.2815;3.6493,9.2289,-.1309;3.6926,10.6615,.1564;4.9217,11.3517,.2688;7.4126,8.4998,-.1757;6.1604,9.2541,-.291;6.1624,10.6719,.1154;7.3769,11.3398,.2456;9.8322,8.4734,-.1672;8.6307,9.2479,.0746;8.6294,10.6074,.1751;9.8608,11.3268,.2457;12.3168,8.4736,.0733;11.1199,9.2392,-.235;11.0922,10.6586,.0787;12.2887,11.3589,.1658;14.7881,8.5169,.1932;13.5586,9.1589,-.1553;13.5294,10.6993,-.1955;14.7649,11.3915,.0362;17.2046,8.5617,.1763;15.9857,9.2423,.1664;15.9844,10.6703,.0591;17.2369,11.3224,.137;19.6619,8.513,.1912;18.4374,9.2264,.2087;18.4382,10.6498,.2389;19.6757,11.3564,.2447;-.0078,12.7593,.0854;-1.203,13.4991,.2204;-1.2168,14.9015,.0845;-.0082,15.6022,-.3197;2.4893,12.7563,.2545;1.2586,13.4428,-.131;1.2802,14.8879,-.2562;2.4921,15.6185,.1045;4.933,12.7704,.3845;3.6944,13.4822,.3324;3.6911,14.9146,.2693;4.927,15.5961,.2664;7.3795,12.7592,.3632;6.1667,13.4733,.3902;6.155,14.8857,.3143;7.3857,15.561,.1682;9.8576,12.7419,.3236;8.6061,13.4629,.3225;8.5925,14.8724,.194;9.8161,15.5998,-.137;12.3085,12.7652,.3345;11.0637,13.4396,.3007;11.1005,14.8444,-.0532;12.3309,15.582,.0824;14.7396,12.782,.1872;13.5388,13.4855,.2831;13.5366,14.91,.2295;14.7824,15.6255,.249;17.2559,12.7679,-.0772;15.9696,13.5137,-.0735;16.0024,14.9356,.2419;17.2146,15.6279,.2991;19.6809,12.7908,.291;18.4775,13.5049,.222;18.4518,14.9095,.2742;19.6856,15.6074,.2072;.0075,17.0744,-.1996;-1.2332,17.7604,.1299;-1.2077,19.168,.1854;.0262,19.8586,.1505;2.4728,17.0287,.1517;1.2705,17.7658,.0575;1.2646,19.1466,.1574;2.512,19.8551,.2168;4.8975,16.9988,.162;3.7123,17.7213,.2174;3.7213,19.1469,.2053;4.9493,19.8569,.1544;7.403,16.9749,-.2202;6.1169,17.7117,-.1822;6.1552,19.1523,.0338;7.3778,19.8406,.0503;9.8411,17.0473,.0483;8.6261,17.736,-.0015;8.6247,19.1377,.0245;9.8601,19.8364,.1113;12.2929,16.9974,-.268;11.0562,17.7273,-.0089;11.0816,19.1329,.0848;12.3208,19.8407,.1307;14.7828,17.0185,.1613;13.5891,17.7383,-.2346;13.5445,19.1672,.0096;14.7533,19.871,.0283;17.227,17.0421,.3011;15.9897,17.7447,.1974;16.0053,19.1646,.0403;17.2181,19.8365,.0291;19.6846,17.0451,.2025;18.4599,17.7595,.2609;18.4568,19.1625,.1743;19.6711,19.8764,.1697;-.0865,16.4134,-1.5244;6.6988,17.255,-1.4586;13.0024,17.3222,-1.5124;1.4348,14.055,-1.4849;10.4635,15.1348,-1.3534;16.59,13.1877,-1.331;1.2823,9.905,-1.3812;6.8821,8.9171,-1.502;13.5216,9.9046,-1.4016;4.1227,8.8071,-1.4776;10.4575,8.7979,-1.4547;17.7847,6.7575,-1.3514;-1.863,2.5435,-1.4071;5.5048,2.5515,-1.3756;14.1057,2.5528,-1.3389;1.3049,1.4831,-1.3829;8.6833,1.2269,-1.5338;16.6151,.3933,-1.4771;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="74">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.569800142669e-2" y3="-2.651631459327e-2" z3="6.874113540960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185731877149e0" y3="6.923750940388e-1" z3="4.618007611285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.161548621420e0" y3="2.122638350082e0" z3="-1.992008004426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.945128919339e-2" y3="2.891305693538e0" z3="9.091169333189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517058416938e0" y3="-1.412245806608e-2" z3="1.205081128899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266467714982e0" y3="6.842941884450e-1" z3="-1.510963360850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270314365681e0" y3="2.191152832923e0" z3="-9.300559833485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508817939608e0" y3="2.864399855908e0" z3="2.271636182575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946243609541e0" y3="6.967276294437e-4" z3="1.340107809762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715219997608e0" y3="7.128422770194e-1" z3="1.224232436392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679109435808e0" y3="2.133978586965e0" z3="1.542518950796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903706680308e0" y3="2.870293360395e0" z3="-7.021957705894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376893785774e0" y3="-2.380686828964e-2" z3="5.141886235839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182344589901e0" y3="6.694087750427e-1" z3="3.544353323785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202282032315e0" y3="2.118460828222e0" z3="-1.954207191779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417352683956e0" y3="2.837912914568e0" z3="1.268666491881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881735091377e0" y3="-1.975435467958e-2" z3="1.276384882137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630739575478e0" y3="6.975656094951e-1" z3="-2.354799547938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623694617027e0" y3="2.133439434256e0" z3="1.281856858995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850724448877e0" y3="2.832495955308e0" z3="3.200088828048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292152611e1" y3="-1.360366915064e-2" z3="2.497560509113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106234295113e1" y3="6.881651428777e-1" z3="2.446266219195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106280471267e1" y3="2.131543991492e0" z3="3.062935997783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225922509154e1" y3="2.848088603405e0" z3="2.513478433818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471394708641e1" y3="1.071867712402e-2" z3="2.796237529510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351916755844e1" y3="6.850532776041e-1" z3="1.415865785265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348321726729e1" y3="2.128932060965e0" z3="-6.953159389964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476586377310e1" y3="2.887374323585e0" z3="-5.312858618405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724170688127e1" y3="3.774994519531e-3" z3="-2.264256620578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595519980024e1" y3="7.440453381894e-1" z3="-2.355549474323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599626551217e1" y3="2.162664627388e0" z3="1.040547559691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718433014917e1" y3="2.839180023030e0" z3="1.947958935838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970399894308e1" y3="2.352326829395e-2" z3="1.099755788843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846312098291e1" y3="7.487010894218e-1" z3="6.315589884436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842097182442e1" y3="2.112901747511e0" z3="1.306029659798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963670539948e1" y3="2.861381503876e0" z3="-1.103749432368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.512695612889e-2" y3="4.256873053153e0" z3="2.293624672133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230094627574e0" y3="4.975101374657e0" z3="2.193860586898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224430136932e0" y3="6.394438319235e0" z3="2.665992110692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.434704025759e-3" y3="7.105173638245e0" z3="2.881371833883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489486722222e0" y3="4.275745435542e0" z3="3.348495183231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252147495635e0" y3="4.980665074583e0" z3="3.152928263420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239336174539e0" y3="6.368364225209e0" z3="3.159907643395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469617641799e0" y3="7.108477593010e0" z3="2.907136400691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936352182296e0" y3="4.275951210796e0" z3="2.402164712185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718943276841e0" y3="4.976635922971e0" z3="3.670003939561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729223285264e0" y3="6.397937318550e0" z3="3.037556463615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930122718463e0" y3="7.076145727252e0" z3="1.075811827800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396282946825e0" y3="4.229804044113e0" z3="2.345392722316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158041469465e0" y3="4.958423034244e0" z3="2.417159905795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170964491234e0" y3="6.380673399616e0" z3="1.836691998441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391746472813e0" y3="7.068512677256e0" z3="9.777826660273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841074280277e0" y3="4.241861015269e0" z3="3.687922485487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620241469427e0" y3="4.953614414309e0" z3="3.292259279622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610910569218e0" y3="6.359839390378e0" z3="2.408717803874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849519312447e0" y3="7.059804965083e0" z3="1.650066281599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229147863816e1" y3="4.255652854866e0" z3="3.097032542819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106824529912e1" y3="4.955473871667e0" z3="3.808371199455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106073850178e1" y3="6.381143811601e0" z3="3.055829313302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229843994854e1" y3="7.112045961080e0" z3="2.939933672519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475722765238e1" y3="4.306477827603e0" z3="2.203812059794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352706542863e1" y3="4.990994101381e0" z3="2.986599405877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353706446490e1" y3="6.401153943575e0" z3="3.632231942007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475990815239e1" y3="7.111026208466e0" z3="3.455832393392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721490073304e1" y3="4.275410059316e0" z3="1.873044137742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597675176083e1" y3="5.000204804485e0" z3="2.111494764317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595935733648e1" y3="6.397707813936e0" z3="2.345245485198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716758695065e1" y3="7.130906241280e0" z3="-8.850859324592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966451511453e1" y3="4.288834441598e0" z3="1.667761785362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842290938567e1" y3="4.958578364630e0" z3="1.628903912088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845700904828e1" y3="6.379616617439e0" z3="-1.143991453841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969231093040e1" y3="7.117381106804e0" z3="1.497443000653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.904960558914e-2" y3="8.497454319932e0" z3="1.643912983641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234218095732e0" y3="9.228117581670e0" z3="1.854353889017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232367795677e0" y3="1.066856303234e1" z3="1.802946066359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.801437451255e-3" y3="1.137757105019e1" z3="9.643676674077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.438933760359e0" y3="8.485774505935e0" z3="2.039455425934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211953291329e0" y3="9.189585114536e0" z3="-9.764133362183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241916977966e0" y3="1.067285191575e1" z3="-1.434474412705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496362920279e0" y3="1.136266434152e1" z3="1.859012100639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900076444684e0" y3="8.485630677409e0" z3="-2.814882736331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.649254243413e0" y3="9.228861778323e0" z3="-1.308602228113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692580399644e0" y3="1.066146639531e1" z3="1.564411639825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921706266085e0" y3="1.135173500066e1" z3="2.687652424737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412575288016e0" y3="8.499783196691e0" z3="-1.756514371912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160350611132e0" y3="9.254127123905e0" z3="-2.910385191308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162368506735e0" y3="1.067189178419e1" z3="1.153945863473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376895431412e0" y3="1.133978347602e1" z3="2.456323176704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832213889623e0" y3="8.473400580095e0" z3="-1.671827122942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630657071996e0" y3="9.247885872887e0" z3="7.458576980106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629394860944e0" y3="1.060739847123e1" z3="1.751146024000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860788535677e0" y3="1.132678785586e1" z3="2.456955346130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231678110906e1" y3="8.473568828489e0" z3="7.332099507184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111991087266e1" y3="9.239241130912e0" z3="-2.350246398133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109220183541e1" y3="1.065855262895e1" z3="7.868477652785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228868393274e1" y3="1.135887463202e1" z3="1.657964655686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478806646229e1" y3="8.516929042345e0" z3="1.932071724053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355864020131e1" y3="9.158946521888e0" z3="-1.553497205877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352938930908e1" y3="1.069930461063e1" z3="-1.955083956809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476487208019e1" y3="1.139152052349e1" z3="3.620314611192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720455017656e1" y3="8.561663713824e0" z3="1.762933479637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598569145431e1" y3="9.242335657793e0" z3="1.663982540335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598442015031e1" y3="1.067025238358e1" z3="5.905457872112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723690051198e1" y3="1.132241427125e1" z3="1.370001151270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966193902257e1" y3="8.512971434055e0" z3="1.912050619421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843741325870e1" y3="9.226408208086e0" z3="2.087484395081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843816048089e1" y3="1.064977637257e1" z3="2.388896607375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967574509642e1" y3="1.135639402182e1" z3="2.446635506796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.795848902362e-3" y3="1.275934851440e1" z3="8.535019520209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203043831241e0" y3="1.349913382576e1" z3="2.203545928339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216838905725e0" y3="1.490145663229e1" z3="8.447482375950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.168057708361e-3" y3="1.560224392024e1" z3="-3.197096505704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489295551545e0" y3="1.275630587545e1" z3="2.545333683798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258573659650e0" y3="1.344277571514e1" z3="-1.310275293280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280188201146e0" y3="1.488791115957e1" z3="-2.561626913014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492052718837e0" y3="1.561853517457e1" z3="1.044547062602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932958183689e0" y3="1.277042549290e1" z3="3.845003998770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694428199270e0" y3="1.348221860116e1" z3="3.324282701911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691104021909e0" y3="1.491460259412e1" z3="2.692812998029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927013601951e0" y3="1.559607011969e1" z3="2.663809743866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379471850547e0" y3="1.275920624138e1" z3="3.632002955071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166663766822e0" y3="1.347331195108e1" z3="3.902268061202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154990564584e0" y3="1.488573063233e1" z3="3.143047805750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385722578663e0" y3="1.556101035029e1" z3="1.682409450083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857611742891e0" y3="1.274192788943e1" z3="3.235806130938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606060069092e0" y3="1.346285537200e1" z3="3.225461387870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592543776326e0" y3="1.487238097026e1" z3="1.939929377118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816149577554e0" y3="1.559979500919e1" z3="-1.369907575003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230846761807e1" y3="1.276515071988e1" z3="3.345141641590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106366073959e1" y3="1.343963432090e1" z3="3.006591480520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110053831527e1" y3="1.484436562626e1" z3="-5.324768412395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233093028617e1" y3="1.558196007765e1" z3="8.239920463669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473961030735e1" y3="1.278200518302e1" z3="1.872459455872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353883233714e1" y3="1.348547361526e1" z3="2.830811951507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353657163249e1" y3="1.491003848617e1" z3="2.294958898909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478243932395e1" y3="1.562548062685e1" z3="2.489548248826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725590803706e1" y3="1.276790840351e1" z3="-7.722655702554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596959448613e1" y3="1.351368167194e1" z3="-7.350018240603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600243379522e1" y3="1.493555293669e1" z3="2.419012841291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721456361822e1" y3="1.562787136409e1" z3="2.990967697814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968085516420e1" y3="1.279081323698e1" z3="2.910336240158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847746122627e1" y3="1.350490597571e1" z3="2.220175792968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845184451118e1" y3="1.490947326954e1" z3="2.742337773820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968555518395e1" y3="1.560740302588e1" z3="2.071800175484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.494093650902e-3" y3="1.707436243807e1" z3="-1.996490312212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233240166361e0" y3="1.776043440588e1" z3="1.298790067516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207729572441e0" y3="1.916795080794e1" z3="1.853894723145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.624233437860e-2" y3="1.985862004355e1" z3="1.505389879444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472824539498e0" y3="1.702871901279e1" z3="1.516972060117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270519168852e0" y3="1.776579284469e1" z3="5.748030221502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264641214893e0" y3="1.914658736315e1" z3="1.574002360159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512037315713e0" y3="1.985514244302e1" z3="2.167844788010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897500331590e0" y3="1.699884359447e1" z3="1.620222905440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712254174638e0" y3="1.772133334069e1" z3="2.174265418515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721253177872e0" y3="1.914690528987e1" z3="2.052780936455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949287512378e0" y3="1.985689095129e1" z3="1.544398588335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402995592608e0" y3="1.697485080996e1" z3="-2.201526005785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116935625278e0" y3="1.771165620432e1" z3="-1.821587662101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155213561823e0" y3="1.915230536228e1" z3="3.384566558402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377783627639e0" y3="1.984056138787e1" z3="5.032038135429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841142432627e0" y3="1.704727599863e1" z3="4.830500062233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626113457305e0" y3="1.773598874732e1" z3="-1.466539093484e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624658580345e0" y3="1.913769330717e1" z3="2.451658541776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860142398074e0" y3="1.983644652901e1" z3="1.112925044774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229294796369e1" y3="1.699740444451e1" z3="-2.680074230900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105621361434e1" y3="1.772732903278e1" z3="-8.854237031445e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108164356943e1" y3="1.913285909777e1" z3="8.479943349014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232080099016e1" y3="1.984068463712e1" z3="1.306944457323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478281908809e1" y3="1.701846403592e1" z3="1.613466693527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358909128882e1" y3="1.773825057678e1" z3="-2.345956096994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354450673577e1" y3="1.916720897770e1" z3="9.580987076440e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475331305680e1" y3="1.987102504538e1" z3="2.834065477942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722700648299e1" y3="1.704214072658e1" z3="3.010841444399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598972417305e1" y3="1.774472932146e1" z3="1.974038407699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600530062490e1" y3="1.916463865474e1" z3="4.031422224625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721806669464e1" y3="1.983654665346e1" z3="2.907534184203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968455236537e1" y3="1.704513620999e1" z3="2.024555320709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845989671449e1" y3="1.775951430470e1" z3="2.608836906374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845675913429e1" y3="1.916252568943e1" z3="1.743387411124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967114692947e1" y3="1.987643939827e1" z3="1.697400319661e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.653058244130e-2" y3="1.641343592118e1" z3="-1.524407575819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.698811585407e0" y3="1.725495438054e1" z3="-1.458646359392e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300239278095e1" y3="1.732223419644e1" z3="-1.512416438045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.434808258112e0" y3="1.405501040268e1" z3="-1.484912248441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046350286361e1" y3="1.513483297712e1" z3="-1.353410056843e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659001106200e1" y3="1.318773852195e1" z3="-1.331027875666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282264500669e0" y3="9.904963958750e0" z3="-1.381189637016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.882126031564e0" y3="8.917106762929e0" z3="-1.501954015142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352162236017e1" y3="9.904639256857e0" z3="-1.401571750365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.122743837577e0" y3="8.807068002390e0" z3="-1.477639357585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045750092943e1" y3="8.797930773353e0" z3="-1.454720028308e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778470457325e1" y3="6.757509147843e0" z3="-1.351420689012e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862959313284e0" y3="2.543469411026e0" z3="-1.407121250477e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504781098358e0" y3="2.551545170322e0" z3="-1.375621324149e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410566602222e1" y3="2.552785731208e0" z3="-1.338871392047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304917557657e0" y3="1.483118939185e0" z3="-1.382907038042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.683270044090e0" y3="1.226851179627e0" z3="-1.533769732572e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661505390978e1" y3="3.932720110222e-1" z3="-1.477077060797e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0257,-.0265,.0687;-1.1857,.6924,.0462;-1.1615,2.1226,-.1992;.0295,2.8913,.0909;2.5171,-.0141,.1205;1.2665,.6843,-.1511;1.2703,2.1912,-.093;2.5088,2.8644,.2272;4.9462,.0007,.134;3.7152,.7128,.1224;3.6791,2.134,.1543;4.9037,2.8703,-.0702;7.3769,-.0238,.0514;6.1823,.6694,.0354;6.2023,2.1185,-.1954;7.4174,2.8379,.1269;9.8817,-.0198,.1276;8.6307,.6976,-.2355;8.6237,2.1334,.1282;9.8507,2.8325,.32;12.3029,-.0136,.2498;11.0623,.6882,.2446;11.0628,2.1315,.3063;12.2592,2.8481,.2513;14.7139,.0107,.028;13.5192,.6851,.1416;13.4832,2.1289,-.0695;14.7659,2.8874,-.0531;17.2417,.0038,-.2264;15.9552,.744,-.2356;15.9963,2.1627,.1041;17.1843,2.8392,.1948;19.704,.0235,.11;18.4631,.7487,.0632;18.421,2.1129,.1306;19.6367,2.8614,-.1104;.0151,4.2569,.2294;-1.2301,4.9751,.2194;-1.2244,6.3944,.2666;-.0014,7.1052,.2881;2.4895,4.2757,.3348;1.2521,4.9807,.3153;1.2393,6.3684,.316;2.4696,7.1085,.2907;4.9364,4.276,.2402;3.7189,4.9766,.367;3.7292,6.3979,.3038;4.9301,7.0761,.1076;7.3963,4.2298,.2345;6.158,4.9584,.2417;6.171,6.3807,.1837;7.3917,7.0685,.0978;9.8411,4.2419,.3688;8.6202,4.9536,.3292;8.6109,6.3598,.2409;9.8495,7.0598,.165;12.2915,4.2557,.3097;11.0682,4.9555,.3808;11.0607,6.3811,.3056;12.2984,7.112,.294;14.7572,4.3065,.2204;13.5271,4.991,.2987;13.5371,6.4012,.3632;14.7599,7.111,.3456;17.2149,4.2754,.1873;15.9768,5.0002,.2111;15.9594,6.3977,.2345;17.1676,7.1309,-.0885;19.6645,4.2888,.1668;18.4229,4.9586,.1629;18.457,6.3796,-.1144;19.6923,7.1174,.1497;-.039,8.4975,.1644;-1.2342,9.2281,.1854;-1.2324,10.6686,.1803;-.0098,11.3776,.0964;2.4389,8.4858,.2039;1.212,9.1896,-.0976;1.2419,10.6729,-.1434;2.4964,11.3627,.1859;4.9001,8.4856,-.2815;3.6493,9.2289,-.1309;3.6926,10.6615,.1564;4.9217,11.3517,.2688;7.4126,8.4998,-.1757;6.1604,9.2541,-.291;6.1624,10.6719,.1154;7.3769,11.3398,.2456;9.8322,8.4734,-.1672;8.6307,9.2479,.0746;8.6294,10.6074,.1751;9.8608,11.3268,.2457;12.3168,8.4736,.0733;11.1199,9.2392,-.235;11.0922,10.6586,.0787;12.2887,11.3589,.1658;14.7881,8.5169,.1932;13.5586,9.1589,-.1553;13.5294,10.6993,-.1955;14.7649,11.3915,.0362;17.2046,8.5617,.1763;15.9857,9.2423,.1664;15.9844,10.6703,.0591;17.2369,11.3224,.137;19.6619,8.513,.1912;18.4374,9.2264,.2087;18.4382,10.6498,.2389;19.6757,11.3564,.2447;-.0078,12.7593,.0854;-1.203,13.4991,.2204;-1.2168,14.9015,.0845;-.0082,15.6022,-.3197;2.4893,12.7563,.2545;1.2586,13.4428,-.131;1.2802,14.8879,-.2562;2.4921,15.6185,.1045;4.933,12.7704,.3845;3.6944,13.4822,.3324;3.6911,14.9146,.2693;4.927,15.5961,.2664;7.3795,12.7592,.3632;6.1667,13.4733,.3902;6.155,14.8857,.3143;7.3857,15.561,.1682;9.8576,12.7419,.3236;8.6061,13.4629,.3225;8.5925,14.8724,.194;9.8161,15.5998,-.137;12.3085,12.7652,.3345;11.0637,13.4396,.3007;11.1005,14.8444,-.0532;12.3309,15.582,.0824;14.7396,12.782,.1872;13.5388,13.4855,.2831;13.5366,14.91,.2295;14.7824,15.6255,.249;17.2559,12.7679,-.0772;15.9696,13.5137,-.0735;16.0024,14.9356,.2419;17.2146,15.6279,.2991;19.6809,12.7908,.291;18.4775,13.5049,.222;18.4518,14.9095,.2742;19.6856,15.6074,.2072;.0075,17.0744,-.1996;-1.2332,17.7604,.1299;-1.2077,19.168,.1854;.0262,19.8586,.1505;2.4728,17.0287,.1517;1.2705,17.7658,.0575;1.2646,19.1466,.1574;2.512,19.8551,.2168;4.8975,16.9988,.162;3.7123,17.7213,.2174;3.7213,19.1469,.2053;4.9493,19.8569,.1544;7.403,16.9749,-.2202;6.1169,17.7117,-.1822;6.1552,19.1523,.0338;7.3778,19.8406,.0503;9.8411,17.0473,.0483;8.6261,17.736,-.0015;8.6247,19.1377,.0245;9.8601,19.8364,.1113;12.2929,16.9974,-.268;11.0562,17.7273,-.0089;11.0816,19.1329,.0848;12.3208,19.8407,.1307;14.7828,17.0185,.1613;13.5891,17.7383,-.2346;13.5445,19.1672,.0096;14.7533,19.871,.0283;17.227,17.0421,.3011;15.9897,17.7447,.1974;16.0053,19.1646,.0403;17.2181,19.8365,.0291;19.6846,17.0451,.2025;18.4599,17.7595,.2609;18.4568,19.1625,.1743;19.6711,19.8764,.1697;-.0865,16.4134,-1.5244;6.6988,17.255,-1.4586;13.0024,17.3222,-1.5124;1.4348,14.055,-1.4849;10.4635,15.1348,-1.3534;16.59,13.1877,-1.331;1.2823,9.905,-1.3812;6.8821,8.9171,-1.502;13.5216,9.9046,-1.4016;4.1227,8.8071,-1.4776;10.4575,8.7979,-1.4547;17.7847,6.7575,-1.3514;-1.863,2.5435,-1.4071;5.5048,2.5515,-1.3756;14.1057,2.5528,-1.3389;1.3049,1.4831,-1.3829;8.6833,1.2269,-1.5338;16.6151,.3933,-1.4771;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.4548234</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.0565542</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0235367</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.5453551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1204274</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9698167</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6288187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6876674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1356303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6242229</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7855949</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1181018</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0382414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3673158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1358257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6106166</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1614020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1500968</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2894491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1723998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1397559</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4046688</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3478738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1361553</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4596126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4408346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1280823</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4706569</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4625831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1275580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4721328</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4683657</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1278879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4715884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4707260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1287108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4699373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4690744</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1289147</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4698264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4689086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1289781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4707797</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4700712</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1290518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4718812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4714836</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1290821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4731342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4731950</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1290399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4741942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4745676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1289913</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.474449</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.867233855834e-1 3.351601361441e-1 8.711354971546e-2 4.921287682086e-1 -4.310014558656e-1 -6.040704792930e-2 -6.047211078854e-1 5.228747509953e-1 -2.719812724556e-1 -3.766356786779e-2 -9.375788868021e-2 -9.417306756862e-3 9.250627834343e-2 4.058178399500e-1 8.773415283979e-2 5.658162603520e-1 3.334586582182e-1 -3.161427068555e-1 2.439050985763e-1 -4.555200393923e-1 -4.443308529142e-2 -1.738047675621e-1 4.522498926948e-2 7.241425991270e-2 3.599377417070e-1 8.755725356563e-2 -1.357577177054e-3 -4.277686934139e-1 -1.381187517113e-1 -3.082917975975e-2 3.379282814329e-1 -6.310933643658e-2 -1.599435215203e-1 1.388199777955e-1 -3.356837042451e-1 -1.544588110084e-1 -1.732680169258e-1 -2.567845002905e-1 -1.308226615908e-1 -2.572497130796e-1 2.172503146120e-1 3.710345677422e-2 -8.950305342733e-2 -2.125692449195e-1 -2.385124364555e-2 -3.461575912519e-1 4.838693300551e-1 -8.983249478201e-2 -4.281308038474e-1 3.104993461722e-2 
-6.746687636308e-2 3.698907519801e-1 1.842915035958e-2 2.616622326992e-1 3.856951066003e-1 -1.805964167559e-1 -3.664888909688e-1 -1.566962924022e-1 3.687294607451e-2 5.556683090231e-2 9.770474092086e-3 -3.092829980804e-1 -1.280145354654e-1 2.407309475756e-1 4.181320311139e-2 4.538957359735e-2 -4.699746498881e-2 -2.141775211591e-1 -7.045937714355e-2 3.755446401949e-1 3.609248929069e-1 -4.668804168733e-2 6.182056332856e-1 -2.921071586521e-1 -1.071678422903e-1 -3.890085437745e-1 1.611296037237e-1 1.258669966203e-1 3.104190187569e-1 2.590967670832e-1 -2.146614820922e-1 -4.583043349834e-1 -5.817847753028e-2 -1.974932403453e-1 3.951415420984e-1 -3.989417194872e-1 8.330547738336e-2 -4.810060331671e-1 3.877714839737e-1 5.772412905010e-2 1.161694473082e-1 -2.917383819640e-1 -1.799543557943e-1 4.207216312321e-1 -7.697373085247e-2 -4.647783948271e-2 -6.996375013524e-1 6.691040718804e-2 -6.704591306073e-2 3.529920184112e-1 -6.173837619933e-1 -4.853954525315e-2 -2.289439098037e-1 3.892267696354e-1 -9.398052067835e-2 
4.157256758613e-1 6.318630213373e-2 -1.330191878708e-1 -2.972349012538e-1 4.528197364294e-2 1.816292023691e-4 -2.580009675664e-1 -4.572560210136e-1 7.085399493377e-2 -5.515660516883e-4 4.030318661024e-1 1.098228479670e-1 1.126498964447e-1 -5.004857734406e-1 1.029716649203e-2 2.267107003940e-1 2.822216482679e-2 7.168258710162e-2 9.402432141911e-2 -1.650038348994e-1 4.052025634688e-2 -1.401944046782e-1 9.101444114720e-1 7.798760530725e-2 5.713574240132e-2 -3.990643788157e-2 2.537164746137e-1 3.550422792572e-2 6.423459326641e-1 1.615683399062e-1 3.440289344481e-2 5.107758961092e-2 -2.903721239270e-4 -3.442409209245e-2 2.123722654309e-1 -8.844673079743e-2 8.344064807549e-2 -2.431031839696e-1 1.624468467360e-2 -4.871678982740e-2 3.347756616057e-1 9.069266348477e-2 1.352234826653e-1 -3.051920516787e-1 4.905089326734e-3 -1.390542313607e-1 3.354084352889e-1 -5.576436923545e-2 4.144543332703e-2 -4.952400251918e-1 5.514289195698e-2 2.423442082702e-1 2.457959548598e-1 1.051180786397e-1 -3.449577547351e-1 
-3.411737110294e-1 2.683630144250e-2 9.612875278095e-2 5.536238683427e-1 -1.553061129765e-1 1.079633019342e-2 -5.414219472688e-1 2.059266808485e-1 -3.145815626148e-1 -1.246977643388e-1 1.306162611553e-1 8.932674164998e-3 2.271975269150e-1 4.724040645527e-2 -4.060699723436e-1 2.599975020046e-2 2.050299177412e-3 2.929418728535e-2 5.102981664915e-2 -3.369760374434e-2 -5.405336847969e-1 4.051842112792e-1 1.700819695048e-1 6.093979797601e-1 -1.839790792529e-1 5.450423272827e-2 -4.072899301511e-1 -1.980443257970e-1 8.041575170847e-2 6.113950425925e-2 -2.141759202306e-1 6.825900333698e-2 -1.510689605168e-1 1.112939582956e-1 4.709488196182e-3 5.739962013856e-2 -2.481663863256e-1 1.234427589018e-1 1.827773340020e-1 7.378378663091e-2 4.337324667624e-2 -1.586537191481e-1 2.321961882816e-1 8.394422528256e-2 2.226357656584e-1 -1.131841606236e-2 5.865996388430e-2 1.939480022946e-1 -3.156456927372e-1 -3.952102894648e-2 3.519264490308e-1 3.836200098622e-1 -3.047838658958e-2 -3.707672652938e-1 -5.379715300317e-1 
1.789438017295e-2 2.721838673225e-1 2.335539088933e-1 -3.026394564514e-3 1.850175400659e-1 8.481555917694e-2 -2.511095276784e-2 4.944895592856e-1 -8.547442164590e-1 1.521658503230e-2 -3.089338879487e-1 3.695833703377e-1 -9.254767012020e-2 3.629919092003e-1 -1.849126366127e-1 -3.619532032801e-1 -5.165076545562e-2 -1.218955166595e-1 3.172801044538e-1 1.092594905472e-1 -1.500877236227e-1 -3.127998452131e-2 -8.611463856629e-2 1.082497386098e-1 -8.462524229269e-2 3.847535009162e-2 -2.066152696666e-1 -1.280981720506e-1 -3.190886974681e-1 1.434602990649e-2 -1.938631423651e-1 2.947574888675e-1 1.291865440016e-1 -4.711117889100e-2 1.289207613360e-1 7.093853413675e-2 -5.784443767576e-2 2.646345708203e-1 -4.793353025071e-2 -9.512355827941e-2 -1.291161462110e-1 4.424156677352e-1 -1.125337644983e-1 -1.153006297377e-1 -3.293618218661e-1 -3.575679358099e-2 -6.119947883592e-2 -3.157793545527e-1 -4.494846140652e-2 3.173155196283e-1 4.550196723137e-1 -6.145853959875e-2 -1.547713777306e-1 -7.892434940217e-1 -5.976846047004e-2 
-4.827045648597e-1 6.741421628244e-1 2.010132375662e-1 4.654207931190e-1 1.990707151752e-1 -1.287438720458e-1 -1.323135337886e-3 -1.288963521237e-2 8.961118950702e-2 -1.917256349995e-1 -8.277329271986e-1 -1.933261442094e-1 -4.209682708435e-1 4.428268130172e-1 9.104747668026e-2 1.457529855613e-1 4.816973565780e-1 -1.329630531281e-1 6.264308654453e-2 -1.963772499325e-2 -2.077658574497e-1 -7.032369058979e-2 3.874883219364e-2 -2.844735902367e-2 -1.130573300998e-1 -1.956028783382e-1 -9.142195777621e-2 8.321159840315e-1 -2.657182733477e-1 2.150263597784e-1 9.174706521461e-1 -2.306618420370e-1 -4.976065704970e-2 -4.886226173358e-1 4.098795554528e-1 -1.807611281311e-1 4.527031371951e-2 -6.388920670427e-2 2.439278181749e-1 -8.900736629658e-1 8.563525286704e-1 -2.824569752292e-1 2.481070535459e-1 6.796955050247e-2 -3.495286180029e-2 -9.353190739680e-1 4.554452808229e-2 2.982162173056e-2 3.156224460003e-1 -4.725895261987e-1 1.025372674378e-1 -3.174903299170e-1 9.856420740098e-1 1.517572815469e-1 1.299036584424e-1 
-2.594256938957e-1 1.593448477071e-1 -1.054677857852e-1 2.980480954805e-2 -1.492540531085e-1 -4.221123013137e-1 -1.966569090223e-1 2.140237122833e-2 2.943455392781e-2 2.119316844544e-1 -1.159844469659e-1 4.168830706794e-1 2.623254137380e-1 -1.139014911016e-2 3.663902912940e-1 -3.827633056937e-1 -3.780662327966e-1 3.037953974559e-1 3.338035246259e-1 -7.980278536226e-1 -1.537801237263e-1 4.016673480989e-1 1.890080518577e-2 -7.600818096179e-1 -8.997859217774e-3 5.700043507964e-2 1.793366920238e-1 -5.289944964043e-1 9.331591556573e-2 -9.708969325552e-2 -4.391108877980e-1 1.722926048264e-2 -4.740659345100e-1 7.292320902988e-1 3.068562068282e-3 6.048824272027e-1 2.735861233874e-2 1.012029615591e-1 -4.792130065674e-1 7.435932912842e-2 5.325511448092e-2 7.719504104397e-1 -3.285338861183e-2 -1.111198737422e-1 -3.134190341759e-1 5.740595601113e-2 7.836037209774e-4 -4.892136806639e-1 -7.093849443764e-2 -1.221785797126e-1 2.007737962890e-1 2.944381986671e-1 -4.945234321713e-3 -1.328735111450e-1 -6.816191305352e-1 
1.201223276764e-1 2.442545751263e-1 -3.833738648755e-1 -7.931228894904e-2 -7.056064146241e-1 -3.025054874035e-1 -5.346147329488e-3 8.589548589881e-1 -2.980794773971e-1 7.627715065093e-2 -3.944900051202e-1 2.045054354131e-1 3.851532863075e-2 9.150628801733e-1 -1.344744651579e-1 3.710733768156e-2 -3.216239104377e-1 2.497056145307e-1 -1.318962078241e-1 1.047541387759e-1 -3.277230906918e-1 1.590793268582e-1 -8.104523331525e-1 3.770324616592e-1 -9.625289466262e-2 -8.215017143248e-2 1.350917387526e-1 -2.062723360330e-2 1.576169998123e-1 -9.251720855291e-2 -2.056444677237e-1 -6.695773508445e-2 2.332481949264e-1 4.264592360860e-1 -1.114994620058e-1 1.604773587313e-1 1.197330892965e-1 1.427599625497e-1 -4.511691364112e-2 -1.389376516550e-1 -1.626447816453e-2 -3.894592356736e-1 -1.023564029646e-1 -2.793593686719e-1 1.956255238298e-1 2.181653467612e-2 4.147363431184e-1 -4.583796908844e-1 -8.532173455767e-2 1.442385027153e-1 1.438104402088e-1 -3.563474728839e-2 9.300548799595e-2 2.674227994240e-1 -2.017609205700e-1 
2.249553689511e-1 8.381387038921e-3 7.535774322887e-2 -6.231115801843e-1 -1.328925233299e-1 8.648868472804e-2 7.545427017202e-2 7.924767197057e-2 5.175179340335e-2 2.480288235528e-1 -4.080587144020e-1 1.551725735129e-2 -2.644813555425e-1 -7.867172163033e-2 1.429412174898e-2 3.669857874265e-1 -2.119947878748e-1 1.201355568126e-2 -4.418215322268e-1 -2.016923724312e-1 -8.002842055919e-2 6.755100088056e-1 -4.233252750902e-1 -4.180332429566e-4 -5.615399467160e-1 2.588035140484e-1 7.529398151456e-2 4.130224581154e-2 -2.058101395479e-1 7.508460757695e-2 -1.713319732513e-1 -1.844066249181e-2 -1.409289411406e-2 -1.044376262244e-1 -2.586015943517e-1 1.512660263793e-1 -1.143628693905e-1 2.838895386836e-1 -8.907905766385e-2 4.136912098610e-1 1.218860602716e-1 8.554809056546e-2 -3.150886808513e-1 -6.122647738619e-2 -6.054608788103e-2 1.717638142589e-1 2.402081364414e-2 -3.654301463108e-1 3.565319163417e-1 4.446678581285e-1 6.974949903084e-2 1.799035892912e-1 -4.034908156526e-1 8.779687742452e-2 -1.807660628408e-1 
5.801139125376e-2 1.466610418504e-2 1.643082500261e-1 -3.310375678798e-1 -5.029462534220e-2 -5.351397919771e-2 2.273799978649e-1 -2.293536937909e-2 9.501214949160e-2 -3.945070646692e-1 7.501227966281e-2 -2.338702608687e-1 2.911151143324e-1 -6.249641436263e-2 6.683594965825e-1 4.177667664029e-1 -1.737164245388e-1 -5.384765315142e-1 -1.946542606795e-1 -1.131000280352e-2 2.392012148376e-1 3.200422936782e-1 8.631613833053e-2 -1.155097024393e-1 1.054465092020e-1 -2.025773840953e-2 -2.606364576184e-1 4.278639398932e-1 -5.631935905178e-2 4.988728315883e-1 -2.978940610902e-1 1.469395471826e-1 -6.446435460290e-2 -2.980805700433e-1 1.775797875036e-1 8.814975271556e-2 1.376644470976e-1 4.410977866695e-2 -3.165593502218e-2 3.762097651322e-3 5.240334114016e-2 -3.037036721744e-1 -6.014688079139e-1 1.150099345221e-1 -6.348367182961e-1 -5.041164116512e-2 4.071982007138e-2 8.947420072736e-1 2.195528520433e-1 3.783606803937e-2 -4.613359346644e-3 -8.986905355249e-2 3.092172424487e-1 5.281092905955e-2 2.098270618782e-1 
1.063539374338e-1 -1.541459504502e-1 5.760673408910e-2 2.773701083006e-1 -3.054840042273e-1 1.247577098494e-1 8.936921624568e-1 -1.428963070259e-1 -5.577817266022e-2 -1.348602182085e-1 4.019223974844e-1 -1.666429175381e-1 -2.797402447174e-2 -7.286215332113e-2 5.353530448666e-2 -8.154216128272e-2 -3.048758664679e-2 -2.913020672369e-2 -1.280753649922e-3 1.060743200193e-2 1.346411574019e-1 -2.347650625026e-2 9.584525419814e-2 1.486417097113e-1 3.945670989233e-1 -2.869289250457e-3 2.195780360749e-1 2.416456869556e-2 8.479830699840e-2 -1.242261233999e-1 -2.386773247317e-2 3.336508938622e-2 -2.636233387966e-2 1.675911063005e-1 -4.115941241760e-3 3.625394173801e-2 -1.627805397763e-2 -1.837692661267e-1 -1.682539600102e-1 2.049320941649e-1 -1.329676397338e-1 -1.540055962306e-1 1.690283134208e-1 -5.407998939086e-2 4.942183227356e-1 2.304684680298e-1 -1.770227729059e-2 4.519319221366e-2 -1.690903154594e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.017926637788e-2 1.154754165398e-1 -5.887721625482e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.856420740098e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.882684555511e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.856420740098e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016347116286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893057117375e-1 5.112876031449e-1 4.562332711641e-1 7.598947678019e-1 4.503194122790e-1 5.116687856658e-1 1.802901039873e-1 4.924578014562e-1 4.980688590590e-2 3.435753296955e-2 4.315525322189e-3 3.050376776259e-2 4.590594708932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018870813385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930671852973e-1 5.093275844789e-1 4.607812577608e-1 7.607142940303e-1 4.544320617684e-1 4.829156893064e-1 1.830138600963e-1 5.118170473718e-1 4.619173096391e-2 2.734966183850e-2 4.929974254552e-3 3.522850903847e-2 4.910195717971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981454371341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849822257116e-1 5.894718432053e-1 3.858990299694e-1 5.866493399422e-1 3.874687119129e-1 5.485090807491e-1 2.980950322870e-1 5.132090470493e-1 5.136300875278e-2 6.234590084663e-2 5.867661240589e-2 5.926501454513e-2 5.551952396334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037386931652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041512475237e-1 5.040373155787e-1 4.556924348703e-1 7.699238085856e-1 4.823485390123e-1 5.111624133265e-1 1.831750073387e-1 4.658344543180e-1 4.976886335800e-2 3.134871643131e-2 8.610869581793e-3 2.581919475935e-2 4.551406696813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009386050107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947597527257e-1 5.103759300518e-1 4.514264277875e-1 7.571971296664e-1 4.570378661833e-1 5.098512659142e-1 1.806549223823e-1 4.867548807711e-1 4.825385297087e-2 3.305534460138e-2 4.906401611750e-3 2.861038155536e-2 4.650189388562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982661750437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940825407992e-1 5.855787355514e-1 3.900881684622e-1 5.927812345968e-1 3.937026068384e-1 5.015960913485e-1 2.862097295051e-1 5.589819642456e-1 5.588812802272e-2 5.657965512675e-2 5.763221437019e-2 6.010549527323e-2 4.943518629645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977197308277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896259296080e-1 5.889833713651e-1 3.939778192736e-1 5.767658309955e-1 3.819552597420e-1 5.066107827363e-1 2.889759775678e-1 5.668098365740e-1 5.287057799872e-2 5.128098571419e-2 6.530026990716e-2 6.438710051535e-2 4.965356627921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019617338231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847523263254e-1 5.135658750945e-1 4.552141140152e-1 7.637610752480e-1 4.586882797015e-1 5.030690129891e-1 1.876074786955e-1 4.891036383271e-1 4.790960514794e-2 3.260247612785e-2 5.700154155599e-3 2.994295761826e-2 4.770034478509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990814587194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748153926299e-1 5.200986782554e-1 4.507169166471e-1 7.559382228079e-1 4.307517594406e-1 5.031432247612e-1 1.778508510228e-1 5.136399050593e-1 4.791526354457e-2 3.230840833529e-2 2.480685328012e-3 3.422187297399e-2 4.693340638747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996364440057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731886086457e-1 5.217393669810e-1 4.385641224207e-1 7.486959134586e-1 4.512231193178e-1 5.074881031890e-1 1.821771720230e-1 5.055550783311e-1 4.675890124402e-2 3.440776807769e-2 3.128370321838e-3 3.487383870883e-2 4.856407733787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004216410959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881453765021e-1 5.150200824555e-1 4.321906025564e-1 7.391879408900e-1 4.730991154889e-1 5.163403128105e-1 1.865553106986e-1 4.870354664948e-1 4.656415994030e-2 3.535291541472e-2 6.131478860767e-3 2.929738485971e-2 4.929626398714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974510947961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911810127166e-1 5.863607937182e-1 3.909160292350e-1 5.761751313652e-1 3.853196198552e-1 5.520560086835e-1 2.897622155215e-1 5.267831547165e-1 4.977048303625e-2 5.834009065007e-2 6.491881238125e-2 5.122162356089e-2 5.170597252102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019266870827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003266411463e-1 5.138586273829e-1 4.566577141181e-1 7.515336813068e-1 4.677427597856e-1 5.057192413612e-1 1.710797285355e-1 4.915571227233e-1 4.737008399253e-2 3.259773902397e-2 5.045850307269e-3 2.780361738990e-2 4.797406375387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015918185421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967687115440e-1 5.085147463646e-1 4.604391626131e-1 7.500290289781e-1 4.534451481007e-1 4.811228097529e-1 1.867029255841e-1 5.161735282187e-1 4.507630602430e-2 2.602920011469e-2 4.755450534512e-3 3.627099659040e-2 5.059017100085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986414997814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889046353996e-1 5.875947004614e-1 3.853697617082e-1 5.878372799708e-1 3.845967236351e-1 5.457581750116e-1 3.012947018486e-1 5.150642494249e-1 5.144841808462e-2 6.258536970525e-2 5.873000524021e-2 6.055616321505e-2 5.667481410911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035228687794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022694269707e-1 5.017399225968e-1 4.407222693383e-1 7.591036260692e-1 4.701793672133e-1 5.133509064269e-1 1.984599191546e-1 4.827255968088e-1 4.856504081746e-2 3.435057356198e-2 7.739532422198e-3 2.742994550149e-2 4.859256091200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007747925781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022105692999e-1 5.131881189547e-1 4.529751079537e-1 7.407142246764e-1 4.768434659197e-1 5.061052438807e-1 1.745308987149e-1 4.815485433400e-1 4.598600191169e-2 3.303996248520e-2 6.736002793875e-3 2.655459363514e-2 4.731519221498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002429176301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.480299838208e-1 6.123095766473e-1 3.908971009550e-1 5.610756302177e-1 3.757436833297e-1 5.095136153364e-1 3.306506736878e-1 5.429371208857e-1 5.560877021589e-2 7.256752997806e-2 7.829974224188e-2 7.807977831417e-2 4.671597067085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936759275835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.533270478574e-1 5.676476009663e-1 4.653310161515e-1 5.925926702905e-1 4.220756602643e-1 4.953985331618e-1 2.085527235422e-1 5.395035847553e-1 4.817144658473e-2 2.796548451206e-2 2.885611094723e-2 4.194191177037e-2 4.539548503116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006011337504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809575117328e-1 5.138728242975e-1 4.423844616729e-1 7.577775949782e-1 4.422385534054e-1 5.108164483133e-1 1.901279502392e-1 5.023798724139e-1 4.873760256836e-2 3.323392775619e-2 4.847934744726e-3 3.119250634831e-2 4.744414903273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994942278996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788906179454e-1 5.190845668259e-1 4.521310352567e-1 7.600967879170e-1 4.434550268092e-1 5.013658985878e-1 1.718296633351e-1 5.042395088968e-1 4.765499872943e-2 3.170368310667e-2 2.052088240500e-3 3.552811433842e-2 4.691028900719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000562295336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784945384829e-1 5.173860981648e-1 4.416966157828e-1 7.560045427731e-1 4.481557595828e-1 5.001128143544e-1 1.837203297064e-1 5.095229397672e-1 4.545008687283e-2 3.236119693210e-2 2.739807689796e-3 3.487836415172e-2 5.003920107470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988442271771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732206230552e-1 5.230981773220e-1 4.388650345374e-1 7.362956858006e-1 4.452647922033e-1 5.084932841740e-1 1.822796559567e-1 5.134246607676e-1 4.578217801039e-2 3.432457898730e-2 2.316252487669e-3 3.616091483827e-2 4.891643363033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015509405880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916873729326e-1 5.100272438760e-1 4.413086805931e-1 7.634386140642e-1 4.691005519992e-1 5.103460370313e-1 1.827250948187e-1 4.856300801830e-1 4.715014042051e-2 3.237469274281e-2 5.712958785600e-3 2.803795068887e-2 4.796998774424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015200385244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958237302769e-1 5.082875315159e-1 4.476274964094e-1 7.506873096394e-1 4.656412550153e-1 5.055709891751e-1 1.872831403902e-1 4.910316059600e-1 4.751316580369e-2 3.437076417346e-2 5.512707145594e-3 2.808539860156e-2 4.776529113728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023660861798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901073180026e-1 5.098898330671e-1 4.621414650694e-1 7.647267607183e-1 4.499957729102e-1 4.812209781649e-1 1.847061570870e-1 5.170763043634e-1 4.648643124872e-2 2.683809721228e-2 4.678760213977e-3 3.599115211741e-2 4.980183162284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977001696833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921225889348e-1 5.879810124744e-1 3.899209452081e-1 5.768529727978e-1 4.037611123357e-1 5.446058493507e-1 2.884762780935e-1 5.147712945443e-1 4.920560316505e-2 6.030890114319e-2 6.058213491006e-2 5.517302974201e-2 5.323997413308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976031221775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830834113548e-1 5.943583185181e-1 3.824232919318e-1 5.823232211233e-1 3.824887456912e-1 5.553959661914e-1 2.822358410667e-1 5.315508248758e-1 5.106484358554e-2 5.857197806970e-2 6.080600350717e-2 5.904834508220e-2 5.268043077685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981413294940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897418258493e-1 5.858562757611e-1 3.794364032718e-1 5.883827564780e-1 3.945584466753e-1 5.502645160562e-1 2.909507937995e-1 5.216520316687e-1 4.978668257821e-2 6.057376670481e-2 6.274954641623e-2 5.373621148195e-2 5.372403819927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987855803664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923540606217e-1 5.845278556770e-1 4.001801178432e-1 5.756494105579e-1 3.857298133607e-1 5.363607607589e-1 3.026254137668e-1 5.238974651898e-1 5.091498882315e-2 6.124884789585e-2 6.344776953253e-2 5.770592145863e-2 5.321337817793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036391686378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065556445328e-1 5.052446190939e-1 4.754625698755e-1 7.689398364925e-1 4.719688604090e-1 4.708485978302e-1 1.764994672695e-1 4.996658246906e-1 4.673916374200e-2 2.640839780452e-2 8.367472745257e-3 3.065356955129e-2 4.903766234051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996539230017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739967224484e-1 5.194635701188e-1 4.426107207574e-1 7.508579817928e-1 4.486206604817e-1 5.008786849428e-1 1.852770443935e-1 5.059126861475e-1 4.677288356609e-2 3.461285971025e-2 2.063347955052e-3 3.715839294532e-2 4.831367475705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995645029331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792119357686e-1 5.176634758860e-1 4.496873053869e-1 7.551278130321e-1 4.348436127540e-1 5.023747343551e-1 1.776963948611e-1 5.124302090156e-1 4.761900207777e-2 3.402079752658e-2 2.344592121824e-3 3.534659092134e-2 4.727856562439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011918810789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929529717912e-1 5.106718258824e-1 4.485286943106e-1 7.485495524659e-1 4.718585574675e-1 5.127737931907e-1 1.885331645027e-1 4.745326583393e-1 4.998108577448e-2 3.486639387635e-2 6.096248177125e-3 2.755406464043e-2 4.501980037068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012375623596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869129921240e-1 5.133923477393e-1 4.467591913760e-1 7.554462224568e-1 4.660316317264e-1 5.163561570261e-1 1.862871238978e-1 4.777385349211e-1 5.048575346819e-2 3.426046910381e-2 5.491088605508e-3 2.794416677614e-2 4.526994437520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973112823495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951096736904e-1 5.859490919185e-1 3.828788916522e-1 5.804702938568e-1 3.915596276682e-1 5.497910825674e-1 2.869611039801e-1 5.230475032341e-1 5.001546694204e-2 5.920175812664e-2 6.498519795478e-2 5.171345533214e-2 5.142967657150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996907795461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760580107842e-1 5.183771105282e-1 4.518272151383e-1 7.514718868099e-1 4.418381997389e-1 5.064064416356e-1 1.844472034499e-1 4.999547388399e-1 4.899986882766e-2 3.719388234156e-2 2.692719334875e-3 3.241986393984e-2 4.522065409226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999122536395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782167251493e-1 5.172095274746e-1 4.442260866159e-1 7.645335048413e-1 4.466647579230e-1 5.030225872777e-1 1.765515371130e-1 5.048549434608e-1 4.709156961821e-2 3.327216515480e-2 2.466272190246e-3 3.387194610470e-2 4.714091347152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998176193700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738345713815e-1 5.206933336703e-1 4.361966830856e-1 7.517618818015e-1 4.502331945282e-1 5.132275840521e-1 1.781359216440e-1 5.072227422590e-1 4.724679583770e-2 3.588519510517e-2 1.808705870118e-3 3.382356683150e-2 4.810601763279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998227917471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831363111842e-1 5.159318916275e-1 4.489953854158e-1 7.643882676948e-1 4.432725136992e-1 5.042116820177e-1 1.725218044339e-1 5.021964832571e-1 4.827115424486e-2 3.531363040872e-2 1.980143710803e-3 3.172866005892e-2 4.627998971779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996315046973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814241064361e-1 5.175318974376e-1 4.473706487534e-1 7.583298350100e-1 4.438940499897e-1 5.018833272937e-1 1.710139782182e-1 5.085792927088e-1 4.674358209945e-2 3.613892647032e-2 1.853020326150e-3 3.378774707952e-2 4.776463515026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997984949847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767957734159e-1 5.183408482596e-1 4.440795233061e-1 7.600707020430e-1 4.436328636117e-1 5.142141532683e-1 1.731937370821e-1 5.028382916471e-1 4.872144802007e-2 3.558581640930e-2 1.797258624915e-3 3.279630426741e-2 4.591822989173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994857296464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836245987018e-1 5.165006926907e-1 4.404837026895e-1 7.589385818799e-1 4.516911802411e-1 5.159414764110e-1 1.680272349861e-1 4.950896915478e-1 4.931483467665e-2 3.662413181987e-2 1.612005034671e-3 3.173563546720e-2 4.527353031801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989339708683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815687183699e-1 5.169244150420e-1 4.461575599001e-1 7.428981309948e-1 4.439785792340e-1 5.090428308170e-1 1.855646254101e-1 4.977748027623e-1 4.941364185462e-2 3.589407984044e-2 2.554131019860e-3 3.185710877144e-2 4.571108466601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011091443681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909353163983e-1 5.115239190123e-1 4.676727663109e-1 7.477679537699e-1 4.410180352595e-1 4.800058717377e-1 1.883224447693e-1 5.210076337847e-1 4.665001832257e-2 2.612902232980e-2 6.220829147749e-3 3.536373073202e-2 4.847390210606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999584744575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780369947571e-1 5.176264496727e-1 4.455614628454e-1 7.644416127803e-1 4.465467725516e-1 5.025881086557e-1 1.750444722560e-1 5.046060586208e-1 4.718140572299e-2 3.358270718856e-2 1.913027506204e-3 3.491455486540e-2 4.754111715202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995427614767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817069570596e-1 5.174565667667e-1 4.507107661825e-1 7.513784821957e-1 4.473710298413e-1 4.983966756540e-1 1.800727422444e-1 5.050350283510e-1 4.705195686782e-2 3.273228836320e-2 3.418147057298e-3 3.279501576313e-2 4.730195842051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015943195806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025275081877e-1 5.040782406643e-1 4.900156622830e-1 7.497272721394e-1 4.493116047836e-1 4.557536930146e-1 1.906046452528e-1 5.131304279187e-1 4.545711387471e-2 2.530722066269e-2 7.761018716828e-3 3.462683284261e-2 4.764195546529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987904041125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802553333977e-1 5.177875049714e-1 4.417998915694e-1 7.520818049142e-1 4.430729112008e-1 5.092844101747e-1 1.767217940597e-1 5.018169059352e-1 4.803821356781e-2 3.608378055628e-2 2.858443158269e-3 3.212010207451e-2 4.598294554474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993397396012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805327550988e-1 5.186337469725e-1 4.435097816071e-1 7.543851390185e-1 4.464041599310e-1 5.042409567693e-1 1.757653312103e-1 5.067176187323e-1 4.752474400620e-2 3.253056687550e-2 2.482549782586e-3 3.304779926070e-2 4.762224674714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996606812681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771857729028e-1 5.196027403183e-1 4.498756463472e-1 7.527747654518e-1 4.434964945836e-1 5.013279687918e-1 1.767371503674e-1 5.082553302056e-1 4.730195030140e-2 3.260923574806e-2 2.395175246701e-3 3.746653247121e-2 4.757804994489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026180681332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057407792664e-1 4.999677038168e-1 4.723690214409e-1 7.814596102139e-1 4.557820238174e-1 4.699956465165e-1 1.747129598580e-1 5.051008719007e-1 4.584047018749e-2 2.665167150457e-2 5.870740293798e-3 3.479901490292e-2 4.789016761282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993243883310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768046944235e-1 5.190375494967e-1 4.379497952217e-1 7.547714982988e-1 4.441406857566e-1 5.129648647228e-1 1.773904605901e-1 5.072586438117e-1 4.724554711043e-2 3.475366628466e-2 1.698742209511e-3 3.201240343094e-2 4.721533195255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996596618799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770217537467e-1 5.180143966890e-1 4.381785133268e-1 7.614231630740e-1 4.448036747742e-1 5.101615484875e-1 1.782831200403e-1 5.065274704279e-1 4.773073278104e-2 3.311329787287e-2 2.056650435573e-3 3.211640489644e-2 4.716589224666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000750440762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828078406579e-1 5.160867479912e-1 4.523410776644e-1 7.534909201713e-1 4.472441853818e-1 5.029531437934e-1 1.742123180353e-1 5.031506954554e-1 4.820459478149e-2 3.438500961427e-2 2.490710066759e-3 3.682343117784e-2 4.655976597071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021595351387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031820709217e-1 5.038797199165e-1 4.759877472579e-1 7.622502421629e-1 4.537375110197e-1 4.690803251276e-1 1.834607668868e-1 5.095274710851e-1 4.537606563759e-2 2.567510437693e-2 6.509842044974e-3 3.480988847507e-2 4.811859647476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994380691203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788915643553e-1 5.190789362477e-1 4.479965559865e-1 7.503867593217e-1 4.454274032988e-1 5.061682802917e-1 1.760555411368e-1 5.049805394663e-1 4.815391594928e-2 3.499974093593e-2 2.700180444147e-3 3.275899796883e-2 4.678227580044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993687669429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815189368589e-1 5.174635435108e-1 4.442705257202e-1 7.589646246166e-1 4.429158504651e-1 5.037850755318e-1 1.713520684849e-1 5.112026496538e-1 4.656744497480e-2 3.252484165996e-2 1.865173785409e-3 3.296869452599e-2 4.828823964053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993141329837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796508365411e-1 5.185254933406e-1 4.467716991537e-1 7.546791851221e-1 4.458112492835e-1 5.008175527287e-1 1.763386208499e-1 5.064398964314e-1 4.745427744200e-2 3.297648773164e-2 2.920642434692e-3 3.369497607884e-2 4.706041269903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995446665581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762747543089e-1 5.183003476639e-1 4.520697442217e-1 7.504089225452e-1 4.427994158502e-1 5.007299715277e-1 1.858884207572e-1 5.021269667631e-1 4.859824401546e-2 3.582581501359e-2 3.419533441712e-3 3.313708956494e-2 4.586743990720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008087117852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911873542233e-1 5.113598937746e-1 4.597331476697e-1 7.624337446486e-1 4.430304433650e-1 4.805401760124e-1 1.794756542926e-1 5.189318997718e-1 4.634059945029e-2 2.663630755776e-2 5.368405999219e-3 3.443861110229e-2 4.861087998407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996946931113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799437564764e-1 5.174645998402e-1 4.457197527336e-1 7.567159949290e-1 4.491170190441e-1 5.066590991184e-1 1.760112811964e-1 5.008245174380e-1 4.794858997423e-2 3.380602867402e-2 2.636778610963e-3 3.385110459701e-2 4.624840848112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995312059026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787072777048e-1 5.187291988448e-1 4.431596200110e-1 7.600777146244e-1 4.462442021244e-1 5.097882260593e-1 1.721500493796e-1 5.032527584128e-1 4.829835835413e-2 3.409336866130e-2 1.735906748163e-3 3.244293667520e-2 4.663244142651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002337825508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.715698748527e-1 5.216247789112e-1 4.430194851637e-1 7.586855082942e-1 4.464299077966e-1 5.034574508496e-1 1.818605807153e-1 5.070363914538e-1 4.707663662162e-2 3.736615542388e-2 2.186230335474e-3 3.391776083882e-2 4.810706425163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000346476033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825224325554e-1 5.162775633574e-1 4.450849344619e-1 7.578285885815e-1 4.518462096818e-1 5.003779077803e-1 1.744981357942e-1 5.048298045284e-1 4.669851875634e-2 3.390307802329e-2 2.332680760032e-3 3.631603239754e-2 4.783058935460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996305559816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741225702316e-1 5.203834707202e-1 4.407560855100e-1 7.502739228313e-1 4.398441921244e-1 5.123089474544e-1 1.822561803528e-1 5.081496204289e-1 4.867001273292e-2 3.464081947498e-2 2.357463263498e-3 3.577452720336e-2 4.676774748704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011278936235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927708656173e-1 5.103757867232e-1 4.360097631078e-1 7.511671867768e-1 4.704201370350e-1 5.165240173048e-1 1.888487865429e-1 4.829641785017e-1 4.795717144297e-2 3.445319962341e-2 5.839250431336e-3 2.677209951901e-2 4.717649360861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984564257327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892581125830e-1 5.873739037936e-1 3.827808181629e-1 5.772552030651e-1 3.962303115141e-1 5.518047373432e-1 2.963925102438e-1 5.202400188903e-1 5.018897781151e-2 6.128262621864e-2 6.514487905386e-2 5.357727420772e-2 5.303488443932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013134110590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931421977902e-1 5.108941411471e-1 4.695787420860e-1 7.627580510417e-1 4.458316835983e-1 4.741600019666e-1 1.780244849399e-1 5.144890777311e-1 4.606390893804e-2 2.578578167215e-2 5.066859142650e-3 3.869903723227e-2 4.864014330392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017864487757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889744272622e-1 5.122465544219e-1 4.716245677376e-1 7.622220122320e-1 4.352640467427e-1 4.761059189783e-1 1.803074543713e-1 5.254503014100e-1 4.672573650365e-2 2.640812064422e-2 4.692825570861e-3 3.874971198785e-2 4.909280989468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979554099423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896077015289e-1 5.871460007741e-1 3.883604325409e-1 5.861729847275e-1 3.850995834996e-1 5.476086438961e-1 2.926788076347e-1 5.223748547415e-1 5.136832532066e-2 5.960095876079e-2 6.058173377283e-2 5.524855156944e-2 5.370552065603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013333345697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960603182527e-1 5.080488543765e-1 4.389393199023e-1 7.608216439021e-1 4.702220273766e-1 5.128590404942e-1 1.850345174432e-1 4.809850159201e-1 4.764746710428e-2 3.331805336285e-2 5.219732239478e-3 2.731571533157e-2 4.686163999082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010685449309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905494644576e-1 5.096782935538e-1 4.558272067387e-1 7.599644884883e-1 4.428688638951e-1 5.065056462964e-1 1.837645366558e-1 4.987241879237e-1 4.915502177667e-2 3.248481723792e-2 5.308678564128e-3 2.923821703481e-2 4.661602668605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995221645750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778491826631e-1 5.193976699596e-1 4.338555323925e-1 7.561702552389e-1 4.557914072601e-1 5.086078653466e-1 1.745728304797e-1 5.043965863029e-1 4.633025327609e-2 3.388122729825e-2 2.230606546680e-3 3.340293880628e-2 4.873529017920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995610747035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725174554154e-1 5.206034581977e-1 4.382091905459e-1 7.545528363938e-1 4.491418783655e-1 5.059440067762e-1 1.790614268625e-1 5.108107561730e-1 4.553802885292e-2 3.343122758686e-2 2.478362184801e-3 3.398437825943e-2 4.933774142137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015668080070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945981111868e-1 5.099239816335e-1 4.647661055596e-1 7.583582422615e-1 4.435169775315e-1 5.076872705981e-1 1.801198344983e-1 4.930855813169e-1 4.997294552438e-2 3.404935974674e-2 4.557656117733e-3 2.893675769518e-2 4.609525639986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039574773301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050376843622e-1 5.106420040090e-1 4.774572760761e-1 7.720853772763e-1 5.042533112228e-1 4.933538893349e-1 1.679573879847e-1 4.477904543884e-1 4.939290596185e-2 3.023998573708e-2 1.072907848512e-2 2.482674137477e-2 4.580867708740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984612979645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885712055832e-1 5.884277383275e-1 3.854519294895e-1 5.683509604316e-1 4.029127464416e-1 5.209394080738e-1 2.930287949647e-1 5.531007316529e-1 5.386606523316e-2 5.282140392806e-2 6.395543297642e-2 6.396210759830e-2 4.922445494463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991962048062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950033282753e-1 5.853379936213e-1 3.942180908332e-1 5.812952081827e-1 3.990936432766e-1 5.111740370491e-1 2.943936425259e-1 5.492221296594e-1 5.617236161116e-2 5.697055598836e-2 5.904247390691e-2 6.179961214148e-2 4.823897099037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024363856551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968937219845e-1 5.088465553523e-1 4.650553549405e-1 7.515600859656e-1 4.622169585398e-1 5.028944495541e-1 1.861557774800e-1 4.855134227033e-1 4.935447240590e-2 3.396977293567e-2 5.241479412536e-3 2.977673538936e-2 4.688506988765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983351643633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927945995664e-1 5.857770393125e-1 3.962580728339e-1 5.901581856672e-1 3.758449090568e-1 5.398196441696e-1 2.944282894259e-1 5.289013240378e-1 5.240748926643e-2 5.677628379984e-2 5.583447683971e-2 5.952120444772e-2 5.483012520911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.964999025962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858479549498e-1 5.935736477358e-1 3.859106029669e-1 5.443837601860e-1 4.086399217203e-1 5.473040717502e-1 2.986288142415e-1 5.208153670767e-1 4.659600867521e-2 6.182946430934e-2 6.794884011355e-2 5.061492945420e-2 5.290564278195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022008860598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995094806411e-1 5.049889957802e-1 4.674352934406e-1 7.660795985873e-1 4.533224316818e-1 4.758694345013e-1 1.831769765033e-1 5.084248560965e-1 4.611283108339e-2 2.650037683632e-2 5.857297966140e-3 3.575275052018e-2 4.897853695947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993249461841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797443228415e-1 5.170507981849e-1 4.576602362427e-1 7.554193143852e-1 4.408681554232e-1 4.937973896250e-1 1.784735460270e-1 5.057427521201e-1 4.764509260161e-2 3.102519232019e-2 3.200727855712e-3 3.609829342126e-2 4.652364079231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974811275528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848505719001e-1 5.935710662283e-1 3.818658483430e-1 5.669485019701e-1 4.086204953320e-1 5.517216345229e-1 2.861482101647e-1 5.227127639716e-1 4.739948978088e-2 6.108821649268e-2 6.522900659405e-2 5.088114848421e-2 5.377432174286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994784990660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003358430696e-1 5.823222399881e-1 3.983798988338e-1 5.952961790615e-1 3.905766180292e-1 5.348999051141e-1 2.908035905899e-1 5.207854547787e-1 5.107759953275e-2 5.813099283400e-2 5.887593612410e-2 5.846146329495e-2 5.483926940952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017874994651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039327814516e-1 5.031848030170e-1 4.944309649083e-1 7.558063714497e-1 4.493710849817e-1 4.483579016099e-1 1.879945179050e-1 5.147911638194e-1 4.469129396509e-2 2.422573345357e-2 7.451350622712e-3 3.557786062785e-2 4.805916683888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995845044607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848131630273e-1 5.158959700012e-1 4.498752593881e-1 7.565576743270e-1 4.496694936626e-1 4.977110661697e-1 1.768154574654e-1 5.017980657744e-1 4.694963157253e-2 3.228756094265e-2 3.169464166581e-3 3.336537756394e-2 4.693686054591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976248212677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856483583427e-1 5.911082615945e-1 3.859721053355e-1 5.732045728920e-1 3.944165344466e-1 5.506516864779e-1 2.952923151296e-1 5.189430510890e-1 4.960676491955e-2 5.973869281712e-2 6.522031449799e-2 5.385678011189e-2 5.258877502253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027131028367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987452704382e-1 5.098927651927e-1 4.377257058888e-1 7.614183990447e-1 5.045430287017e-1 5.196792526790e-1 1.816412725350e-1 4.529427989976e-1 4.925631446187e-2 3.217207261536e-2 9.726801989647e-3 2.354122987226e-2 4.584611595066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995129679283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735032764523e-1 5.196089872399e-1 4.532225119340e-1 7.391296310561e-1 4.377064385734e-1 5.100386764654e-1 1.934405394958e-1 5.009773897878e-1 5.008633404704e-2 3.624509799967e-2 3.529613082869e-3 3.266636691226e-2 4.497481623666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988934683948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759318703492e-1 5.204795990957e-1 4.466086326631e-1 7.521585094696e-1 4.454164327555e-1 5.025118189487e-1 1.771975886114e-1 5.050153261555e-1 4.741968787592e-2 3.300929908251e-2 2.991686997773e-3 3.344547576496e-2 4.674875617859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032665101738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149956385441e-1 5.009213607534e-1 4.593705631929e-1 7.548339611620e-1 4.838235648109e-1 5.042614839736e-1 1.879460683752e-1 4.658839003329e-1 4.888071764397e-2 2.958539061014e-2 1.054690239127e-2 2.609424992704e-2 4.552130002080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981745981924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833029120847e-1 5.884326763385e-1 3.878973641367e-1 5.785843903028e-1 3.916007178888e-1 5.450095302724e-1 3.053054574734e-1 5.135693672575e-1 5.098804471148e-2 6.291807418483e-2 6.090380366442e-2 5.780885683226e-2 5.542478677656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021835048379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969046038555e-1 5.069250515956e-1 4.697301203188e-1 7.510356381492e-1 4.517188229320e-1 4.757123775812e-1 1.930654316631e-1 5.129321133823e-1 4.600499474004e-2 2.646726312239e-2 6.636725369245e-3 3.584267562472e-2 4.885923004524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019722895887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958195775131e-1 5.072097029621e-1 4.660815152555e-1 7.581790335736e-1 4.546032223087e-1 4.915714014443e-1 1.915634477442e-1 4.919032764593e-1 4.806889924414e-2 3.077904273856e-2 6.712301332253e-3 3.126823381495e-2 4.596324149625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014711592078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863888065827e-1 5.109439198022e-1 4.599497624743e-1 7.630498611616e-1 4.467686944286e-1 4.962809165829e-1 1.911606000540e-1 4.965763384108e-1 4.819578154758e-2 3.162203508159e-2 6.417399140385e-3 3.092004873085e-2 4.643742808073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990132573286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940663144019e-1 5.834760032655e-1 3.901406348022e-1 5.839344495665e-1 3.927651112448e-1 4.911705796026e-1 2.969347132587e-1 5.695404643153e-1 5.351459647506e-2 5.051314450895e-2 6.633733217088e-2 6.616885783754e-2 5.157037183642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991386945045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954555592158e-1 5.825853337356e-1 3.909414873457e-1 5.893883543489e-1 4.014514763685e-1 4.861260638722e-1 2.998593367247e-1 5.601655656314e-1 5.550474471974e-2 5.377538439174e-2 6.147702117478e-2 6.365234171388e-2 5.100427580204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005420623949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895147908965e-1 5.120640065899e-1 4.530951427192e-1 7.465714061094e-1 4.385388132367e-1 5.065372801730e-1 1.946513846233e-1 4.993392320261e-1 4.925620762114e-2 3.317723428027e-2 6.100303302182e-3 3.062765500090e-2 4.594716737077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016977322004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901990157902e-1 5.118267482517e-1 4.713695357048e-1 7.630175026392e-1 4.421053870916e-1 4.756370029166e-1 1.808869932656e-1 5.200841316573e-1 4.627231062539e-2 2.567262229529e-2 4.871135315250e-3 3.601437386687e-2 4.902056258449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997518894837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709749788217e-1 5.227414182289e-1 4.336696632121e-1 7.487675788866e-1 4.436189574623e-1 5.123895983461e-1 1.833792671496e-1 5.130190896656e-1 4.742675068635e-2 3.394048445635e-2 2.504969369968e-3 3.641363094528e-2 4.867250760587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995124543732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817570862869e-1 5.183061177289e-1 4.533910363817e-1 7.549323493082e-1 4.443060385364e-1 4.941064370051e-1 1.769382171668e-1 5.054513488109e-1 4.640203201735e-2 3.315605596724e-2 3.693515113415e-3 3.452223633454e-2 4.816207307463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016651853609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930007720963e-1 5.092728453491e-1 4.694305210260e-1 7.621843335766e-1 4.398251120962e-1 4.749906020361e-1 1.819915702393e-1 5.232623115342e-1 4.577144712134e-2 2.661614262296e-2 4.633689422516e-3 3.619917981431e-2 4.947332667399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996165234322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671122908628e-1 5.246137819710e-1 4.404749591347e-1 7.430619771117e-1 4.393960348759e-1 5.172663749702e-1 1.841284616325e-1 5.127855969631e-1 4.880047556937e-2 3.496886496178e-2 2.237864701212e-3 3.399408463551e-2 4.732446693215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990096867150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750467190999e-1 5.206976316414e-1 4.457191159507e-1 7.522839465928e-1 4.316587081185e-1 5.034498829290e-1 1.778023457152e-1 5.185244163121e-1 4.748809026045e-2 3.308046543655e-2 2.370545651956e-3 3.432479441264e-2 4.765020502908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998367503385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.709997083064e-1 5.210573733976e-1 4.443437828281e-1 7.552470918271e-1 4.372812239408e-1 5.077535558337e-1 1.802248496083e-1 5.152139082790e-1 4.750948973402e-2 3.337098479262e-2 1.753992765440e-3 3.576068712500e-2 4.785085494651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996563746621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773009692740e-1 5.185656996614e-1 4.440040761632e-1 7.576477014141e-1 4.387545060996e-1 5.054142725787e-1 1.757562595073e-1 5.152011599386e-1 4.650177863601e-2 3.245233516099e-2 1.832650225569e-3 3.496543185811e-2 4.816690610281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017762332849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943152862457e-1 5.092102815741e-1 4.612853472089e-1 7.585024616775e-1 4.460496566602e-1 5.066406754461e-1 1.813854906500e-1 4.945052396496e-1 5.004825194914e-2 3.546875732121e-2 5.014453231910e-3 2.912093794647e-2 4.621549328783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995053197979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728679259269e-1 5.208918774321e-1 4.388216436793e-1 7.517956806220e-1 4.537313007630e-1 5.109529960951e-1 1.819191663183e-1 4.987064601568e-1 4.751211986200e-2 3.575792541420e-2 2.977760044995e-3 3.183306856097e-2 4.728527310355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018270127189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976288838353e-1 5.065333604805e-1 4.575511468537e-1 7.490440468886e-1 4.756912179813e-1 5.033814043544e-1 1.928467815979e-1 4.738502437667e-1 4.738972987523e-2 3.190015921591e-2 7.710491587990e-3 2.847248390486e-2 4.627017684657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995513637453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947877231435e-1 5.831652992932e-1 3.970189565537e-1 5.892903066398e-1 3.914692334063e-1 5.132502494523e-1 2.983643614199e-1 5.453286721115e-1 5.764653837484e-2 6.092544433237e-2 5.790218549305e-2 5.738311603437e-2 4.898155119771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019471567191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945271570699e-1 5.119712067241e-1 4.686168681522e-1 7.573217282050e-1 4.722531656721e-1 4.953390698695e-1 1.829726176346e-1 4.743714688704e-1 4.815043236796e-2 3.358716112678e-2 7.300418161211e-3 2.669168139613e-2 4.636859194161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969184956280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.795316362870e-1 5.976284654127e-1 4.079705319487e-1 5.460908275364e-1 3.853629652727e-1 5.193102993401e-1 2.959997496731e-1 5.585054340614e-1 5.232672862168e-2 4.975165443142e-2 6.670140680020e-2 6.329098093596e-2 4.671427595856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974552513027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899557966922e-1 5.915836257375e-1 3.890149766188e-1 5.909549548774e-1 3.871655128667e-1 5.259500787609e-1 2.821230770331e-1 5.451982785807e-1 5.740610211909e-2 6.026251781760e-2 5.364699515780e-2 5.278185003849e-2 4.850874672658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018554545554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976009474413e-1 5.062686351306e-1 4.532037095014e-1 7.571788512188e-1 4.806559613436e-1 5.064843984383e-1 1.879279913992e-1 4.680928487816e-1 4.763304452282e-2 3.311238421641e-2 7.180354054331e-3 2.754235372393e-2 4.567306578190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992725946112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870227896368e-1 5.150847644203e-1 4.502101926702e-1 7.620997953225e-1 4.418481437756e-1 5.008146953766e-1 1.689800053596e-1 5.065006849981e-1 4.724343501697e-2 3.148703999275e-2 2.032397880795e-3 3.218908495588e-2 4.721291670614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989601993738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854380038910e-1 5.160191471844e-1 4.404833296362e-1 7.536661339437e-1 4.511527490376e-1 5.052180340738e-1 1.761282127586e-1 4.988256499310e-1 4.621194929094e-2 3.262045061095e-2 2.887130632372e-3 3.281866689605e-2 4.813253585184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994902569390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754484346964e-1 5.209173412523e-1 4.419669520252e-1 7.446730249583e-1 4.479112758703e-1 5.061505419353e-1 1.828005055640e-1 5.095366901185e-1 4.598124916275e-2 3.302807654113e-2 3.138912257716e-3 3.431451961885e-2 4.903504538963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993844482696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725481414352e-1 5.211380271601e-1 4.486768147079e-1 7.501650659124e-1 4.320729193192e-1 5.073378366187e-1 1.814417992064e-1 5.148049662673e-1 4.789556350000e-2 3.287456958316e-2 2.787660743833e-3 3.467074158748e-2 4.743037665427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994761733202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768604946121e-1 5.188419907447e-1 4.428599874947e-1 7.557311549150e-1 4.431017663119e-1 5.065624209279e-1 1.767591361915e-1 5.110847654555e-1 4.695010951720e-2 3.309757016413e-2 1.962097853588e-3 3.297787738018e-2 4.797236163374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996326106976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758036198641e-1 5.194563179456e-1 4.404724703188e-1 7.545013114976e-1 4.440789645754e-1 5.127187082052e-1 1.777352210354e-1 5.092012133759e-1 4.761985246621e-2 3.274937004471e-2 1.727092510438e-3 3.268430883193e-2 4.757765630506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994988795869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747092123695e-1 5.197996400466e-1 4.483265559886e-1 7.534606608888e-1 4.419943964379e-1 5.042423575138e-1 1.819727606574e-1 5.061817579402e-1 4.781421618647e-2 3.281727737714e-2 2.963452242065e-3 3.390230850000e-2 4.680419972059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017340331536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016186197628e-1 5.062575494847e-1 4.846710514460e-1 7.483776013112e-1 4.455593826286e-1 4.633501767065e-1 1.882554739136e-1 5.168716091121e-1 4.553660668377e-2 2.463753512353e-2 6.991153981381e-3 3.686611342165e-2 4.834745796029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997601690554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766125793889e-1 5.193784579546e-1 4.439680577502e-1 7.556866239497e-1 4.502000300456e-1 5.060101149629e-1 1.778994744864e-1 5.032064684852e-1 4.791546061619e-2 3.340795715428e-2 2.416716391088e-3 3.396213746545e-2 4.693761190400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992985041199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857756370489e-1 5.150095733158e-1 4.523115700608e-1 7.622764440450e-1 4.433103310706e-1 4.973288563051e-1 1.716892873305e-1 5.025222479820e-1 4.743259008373e-2 3.311959805181e-2 2.640082047137e-3 3.290481250375e-2 4.666401135404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021045533407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992245643112e-1 5.072549118913e-1 4.496873115534e-1 7.592734336332e-1 4.769236308511e-1 5.008032404096e-1 1.835689917430e-1 4.822054527320e-1 4.717378536220e-2 3.256263616691e-2 5.762131165636e-3 2.897574439085e-2 4.762969919668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989796999390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939437154146e-1 5.859174110801e-1 3.835822593503e-1 5.901130569050e-1 4.006134138169e-1 5.477285488637e-1 2.910117792123e-1 5.132388186417e-1 5.076949717256e-2 6.288192100508e-2 5.742375660030e-2 5.746499255573e-2 5.510782877164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995175227154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807171453168e-1 5.179624755530e-1 4.523113374275e-1 7.646739320225e-1 4.428748200358e-1 4.939173687737e-1 1.735196075998e-1 5.041917552231e-1 4.709425522640e-2 3.363860670079e-2 2.088542934950e-3 3.486425257016e-2 4.732112776997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008120954922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874538695144e-1 5.139523194531e-1 4.718998820969e-1 7.554146404944e-1 4.441474473803e-1 4.716832979311e-1 1.843140005566e-1 5.179345954851e-1 4.577907116609e-2 2.526581540401e-2 6.094165588444e-3 3.528823021434e-2 4.889361963729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977776315306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902743298347e-1 5.890548513090e-1 3.909779039020e-1 5.743374001224e-1 3.860546529588e-1 5.506174757497e-1 2.868801744803e-1 5.284447906861e-1 5.051752663755e-2 5.770240865642e-2 6.443332885926e-2 5.698103211534e-2 5.150043999402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036802368808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.194140006972e-1 4.982537393493e-1 4.797873875003e-1 7.734968098906e-1 4.730670782511e-1 4.655905402124e-1 1.744732407805e-1 4.927963708987e-1 4.657345859213e-2 2.657783028019e-2 9.487307646258e-3 2.944752796726e-2 4.783707674181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024050947251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912567686192e-1 5.112988446990e-1 4.479667849440e-1 7.691965690135e-1 4.735445791215e-1 5.036694464128e-1 1.766970139316e-1 4.850509987610e-1 4.735041123583e-2 3.666355483038e-2 5.207952616012e-3 2.825018350980e-2 4.789783955655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003908697168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799011294979e-1 5.158831386882e-1 4.388690670863e-1 7.646650817265e-1 4.504911241145e-1 5.087550537871e-1 1.757947461719e-1 5.021450782337e-1 4.704119194912e-2 3.537877488498e-2 1.776600279868e-3 3.556561671011e-2 4.764209403795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998688331033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771920574071e-1 5.179388772158e-1 4.462607007494e-1 7.547204182718e-1 4.471613701033e-1 5.004845374910e-1 1.820390670859e-1 5.047100310270e-1 4.694579608547e-2 3.497040741846e-2 2.604186143205e-3 3.598282093776e-2 4.767806109687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993392571361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717448477569e-1 5.223051158522e-1 4.427998950764e-1 7.458709864703e-1 4.383770679280e-1 5.125022133935e-1 1.835324800943e-1 5.087721005526e-1 4.904940798239e-2 3.405955126372e-2 2.326257416483e-3 3.521721093129e-2 4.683543664278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973414376378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968130229793e-1 5.837718278982e-1 3.895456016207e-1 5.882757073271e-1 3.968670846836e-1 5.442731530264e-1 2.822691222817e-1 5.184064685210e-1 4.983671784556e-2 5.840169096169e-2 5.793163910559e-2 5.397156104136e-2 5.305077908604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992698002574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857468279883e-1 5.886892316404e-1 3.873696678183e-1 5.778061730619e-1 3.893082847100e-1 5.478696622196e-1 2.995097579160e-1 5.264837637734e-1 5.044646530714e-2 6.215859390966e-2 6.609717978675e-2 5.785722547501e-2 5.335516896729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012098277389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918867580674e-1 5.115706781869e-1 4.689646499917e-1 7.578687736996e-1 4.435627891604e-1 4.741438910502e-1 1.829918195390e-1 5.204177866372e-1 4.659316847415e-2 2.517259566926e-2 5.387423986281e-3 3.517271012723e-2 4.836523279969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997724950500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730596253146e-1 5.205878762492e-1 4.430898772282e-1 7.521351741181e-1 4.464841603417e-1 5.101732133662e-1 1.807763609306e-1 5.060648609010e-1 4.844894698238e-2 3.386214353744e-2 2.266511531948e-3 3.394151738388e-2 4.683468261456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997618976948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812501587972e-1 5.177279931373e-1 4.457945561807e-1 7.610896800745e-1 4.444087452397e-1 5.026095375864e-1 1.731325464140e-1 5.086121612572e-1 4.680788266246e-2 3.233004542563e-2 1.816601903841e-3 3.373459735356e-2 4.830447091560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012674666178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941565474456e-1 5.090434767915e-1 4.423572517752e-1 7.570146791792e-1 4.729584603334e-1 5.107893416031e-1 1.829028145599e-1 4.819665457364e-1 4.777569729878e-2 3.334071138475e-2 5.407372461152e-3 2.789712251709e-2 4.706464509174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993662329653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780563707711e-1 5.196150716708e-1 4.501816769427e-1 7.536580178080e-1 4.403669277687e-1 5.052801148464e-1 1.754415984881e-1 5.067336234110e-1 4.809007107639e-2 3.326716137872e-2 2.450483742674e-3 3.368223139132e-2 4.683898035693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993432988231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823071630684e-1 5.176636498716e-1 4.434218974086e-1 7.540308525615e-1 4.483711509280e-1 5.020256626730e-1 1.763446493937e-1 5.059953434113e-1 4.565535667063e-2 3.283590407307e-2 2.824099093374e-3 3.297989179884e-2 4.897736727960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972614705482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915018264256e-1 5.879128510746e-1 4.141650433882e-1 5.678335645610e-1 3.893888610318e-1 5.028590948266e-1 2.874209848207e-1 5.561573389951e-1 5.235423603654e-2 4.850353134384e-2 6.605830737254e-2 6.153458268870e-2 4.692448291696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015360097764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944156108175e-1 5.101653503015e-1 4.575838258220e-1 7.521596309844e-1 4.600336806136e-1 5.058182768711e-1 1.856132102118e-1 4.874521928986e-1 4.787848952947e-2 3.254945380076e-2 6.373303688390e-3 2.844772116429e-2 4.686935106073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996761106296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772210832799e-1 5.187625430367e-1 4.443074989483e-1 7.606701013938e-1 4.408310242864e-1 5.071569524544e-1 1.747247707589e-1 5.094042161682e-1 4.746064997953e-2 3.452944729849e-2 1.676253494255e-3 3.258477695218e-2 4.743178824484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002436004474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732629269927e-1 5.191283370800e-1 4.449645946377e-1 7.588640920842e-1 4.380725228505e-1 5.108540168551e-1 1.802288618107e-1 5.106173007771e-1 4.849481975480e-2 3.615011177345e-2 1.765361751683e-3 3.337024331529e-2 4.666281479082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993203308039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760055473183e-1 5.196513499189e-1 4.394965584256e-1 7.533764330662e-1 4.486341897633e-1 5.105707194308e-1 1.776092044668e-1 5.019986632028e-1 4.737336063938e-2 3.578970548373e-2 2.406389577309e-3 3.300712259600e-2 4.728406414976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019565271264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949970969221e-1 5.072855211692e-1 4.623439314602e-1 7.657127810023e-1 4.529306406171e-1 5.058233621614e-1 1.806882364618e-1 4.863032065493e-1 4.976566062431e-2 3.400103566552e-2 5.496575787514e-3 2.901525723649e-2 4.520196560692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000780280202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818891844103e-1 5.164130922633e-1 4.516206129050e-1 7.606913774569e-1 4.393925684919e-1 5.077902305885e-1 1.730725899997e-1 5.037362886412e-1 4.915348875568e-2 3.665540924105e-2 1.865500361951e-3 3.305624840583e-2 4.544368868082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000691821297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747534405692e-1 5.198695099385e-1 4.451544100324e-1 7.623560078851e-1 4.473450969735e-1 5.057778418350e-1 1.748360388839e-1 5.058024865980e-1 4.746198185445e-2 3.561138859863e-2 1.759729764312e-3 3.242773506675e-2 4.753615329710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012219564087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906837621050e-1 5.114972629846e-1 4.415242861682e-1 7.452921757422e-1 4.741294637612e-1 5.114322594608e-1 1.897870958038e-1 4.847839901927e-1 4.734339091344e-2 3.370260552235e-2 6.409398378435e-3 2.820223084585e-2 4.743164220857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999147180577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763906781429e-1 5.188510618902e-1 4.385260254545e-1 7.576565294546e-1 4.415639568931e-1 5.108411113284e-1 1.779752897205e-1 5.126573897956e-1 4.690875010556e-2 3.321294223064e-2 1.760698286084e-3 3.411539648028e-2 4.868735079423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994287384039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778123036313e-1 5.192274194517e-1 4.404761734447e-1 7.539163584737e-1 4.438607747181e-1 5.079136915693e-1 1.743206911867e-1 5.124176275706e-1 4.699112756695e-2 3.350100311588e-2 1.768851711116e-3 3.398843561651e-2 4.809292598256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999038187854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757578459699e-1 5.190343810607e-1 4.406961034786e-1 7.567040859491e-1 4.401949790110e-1 5.109545617990e-1 1.795974360954e-1 5.113638669527e-1 4.804422832514e-2 3.327208795923e-2 2.081258939368e-3 3.411712524484e-2 4.722022706908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990743103488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860171122973e-1 5.879096115843e-1 4.040005723128e-1 5.792412615244e-1 3.877116844034e-1 5.376583370806e-1 2.993997537200e-1 5.239683416670e-1 5.127045791107e-2 5.915912361712e-2 6.173067403269e-2 5.974660429721e-2 5.292956904026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972698837803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872337931850e-1 5.884052740068e-1 3.846174155989e-1 5.775221393753e-1 3.970791595849e-1 5.487090152786e-1 2.894049139457e-1 5.233702317921e-1 4.828326813838e-2 6.126302748323e-2 6.218448508147e-2 5.117287522309e-2 5.345323910912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017534917307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977992446770e-1 5.060074050724e-1 4.609317879072e-1 7.666368909727e-1 4.509278975739e-1 4.800637289770e-1 1.800132868287e-1 5.141781317070e-1 4.655757086988e-2 2.675132951389e-2 4.811765442628e-3 3.424124034659e-2 4.861463741820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993146633914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748684246993e-1 5.201526888662e-1 4.472114495501e-1 7.518308062083e-1 4.348050725709e-1 5.076410892956e-1 1.785710701251e-1 5.115009752218e-1 4.896807853295e-2 3.387885726795e-2 2.254157749153e-3 3.452414612039e-2 4.693981770630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024706080458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944566239431e-1 5.097253876507e-1 4.660517987479e-1 7.681424040147e-1 4.544341164603e-1 4.790024594501e-1 1.751614402675e-1 5.128945933798e-1 4.632119338725e-2 2.707491637586e-2 3.429468065911e-3 3.761025149471e-2 5.040142721981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016745031698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982845244041e-1 5.076000421968e-1 4.404932282172e-1 7.620023219124e-1 4.679050758665e-1 5.136339884190e-1 1.789598672554e-1 4.853155537061e-1 4.884058806401e-2 3.347392037621e-2 4.191455093407e-3 2.871169239425e-2 4.733277379224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992760494609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792519334126e-1 5.189041624837e-1 4.499549734314e-1 7.551202855732e-1 4.384220516120e-1 5.033072789206e-1 1.752905933897e-1 5.083629473282e-1 4.804552977736e-2 3.365320478950e-2 2.404574013493e-3 3.361868723516e-2 4.642427264236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999076294498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763441617996e-1 5.188771882248e-1 4.429491443513e-1 7.604786213350e-1 4.433889978745e-1 5.096574291726e-1 1.752241757860e-1 5.085434716705e-1 4.833772852766e-2 3.315594307444e-2 2.192505138318e-3 3.219821269678e-2 4.772871484638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979969099265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880780903881e-1 5.859179441486e-1 4.079587028711e-1 5.758740823402e-1 3.854637415514e-1 5.316392568520e-1 2.995441245794e-1 5.233462529336e-1 5.086640771230e-2 5.847792240998e-2 6.110101669059e-2 5.896277457117e-2 5.273878221653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013457014816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962922591497e-1 5.081053685233e-1 4.511078897423e-1 7.549968887413e-1 4.635222018195e-1 5.035223499606e-1 1.838999712665e-1 4.885820177751e-1 4.782349342755e-2 3.327451141851e-2 5.259426505785e-3 2.941250038728e-2 4.765813609807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988182841912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740024590708e-1 5.219092120323e-1 4.422870528811e-1 7.472646284719e-1 4.391693253828e-1 5.088139510488e-1 1.790702017146e-1 5.115876448153e-1 4.779348708959e-2 3.291975776059e-2 2.426705214436e-3 3.353239499029e-2 4.740602143942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993101906380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783631671105e-1 5.179003604542e-1 4.529144625234e-1 7.536100582228e-1 4.350250147600e-1 4.989908451505e-1 1.810925141082e-1 5.127379800664e-1 4.759787564902e-2 3.161681108069e-2 3.143841316073e-3 3.346013427803e-2 4.664884166037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019551511360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931164132065e-1 5.100693421469e-1 4.417720101639e-1 7.536896966235e-1 4.846364928997e-1 5.115698282439e-1 1.879107745351e-1 4.747133917225e-1 4.757568013141e-2 3.367359276317e-2 6.943598315935e-3 2.695926031542e-2 4.692143029203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976004900899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.808874488421e-1 5.905878596818e-1 3.843366749682e-1 5.652483896453e-1 4.021658115760e-1 5.493402221276e-1 3.024516505772e-1 5.190035109988e-1 4.887620099520e-2 6.239891795210e-2 6.495394180228e-2 5.303597588978e-2 5.271829584258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017438379920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925898145514e-1 5.099077820292e-1 4.622455888373e-1 7.572490831648e-1 4.470743916489e-1 4.833469604287e-1 1.829022439414e-1 5.189996080044e-1 4.696162216151e-2 2.669671958203e-2 5.227321345900e-3 3.568509099782e-2 4.855215322614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997600183696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784190840907e-1 5.185434841410e-1 4.425125512294e-1 7.593266406860e-1 4.418970092858e-1 5.077743130340e-1 1.774859089424e-1 5.055743496721e-1 4.816015744603e-2 3.372648023265e-2 2.290600745990e-3 3.473760319375e-2 4.715200099579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994629489027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839863820850e-1 5.162848349954e-1 4.468647861476e-1 7.637548192374e-1 4.494386665064e-1 5.049576859363e-1 1.689116577275e-1 5.002114552970e-1 4.733063912460e-2 3.190352088078e-2 1.966378567237e-3 3.207430305909e-2 4.694435946316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996147829421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875716050178e-1 5.143977372410e-1 4.470026351719e-1 7.592776963989e-1 4.456344240483e-1 5.014161952253e-1 1.736147718119e-1 5.045607718938e-1 4.674888765221e-2 3.237933492209e-2 2.619795526320e-3 3.323984869888e-2 4.768412581249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001866376206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791218122769e-1 5.174425026102e-1 4.566011135670e-1 7.558348022533e-1 4.405819418578e-1 4.953686499142e-1 1.789219320238e-1 5.117730325214e-1 4.720416637459e-2 3.263789206733e-2 3.025570702406e-3 3.580831348549e-2 4.754464655160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016355937461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978458464891e-1 5.068736671269e-1 4.727887813325e-1 7.613147574007e-1 4.451506266723e-1 4.720073401242e-1 1.801988342260e-1 5.189627823070e-1 4.576986596875e-2 2.588733462774e-2 5.125774638082e-3 3.578597294803e-2 4.864435359952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994609564838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787783347338e-1 5.187776293560e-1 4.371531776072e-1 7.503056508142e-1 4.499572226641e-1 5.075899561757e-1 1.787146035446e-1 5.079711610347e-1 4.638901889855e-2 3.318894321906e-2 2.625950733093e-3 3.424498302851e-2 4.891293302883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993451151768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791162687897e-1 5.179058597161e-1 4.432081640334e-1 7.577403251666e-1 4.406260320139e-1 5.114589718988e-1 1.734426543564e-1 5.077938468207e-1 4.826840132676e-2 3.266012910466e-2 1.955584204444e-3 3.256830530885e-2 4.670660902778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000532066721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730525055396e-1 5.195369079629e-1 4.479310596414e-1 7.530531558595e-1 4.409326046476e-1 5.083461371901e-1 1.821596132209e-1 5.100582193834e-1 4.808536238928e-2 3.289539488229e-2 2.419585217633e-3 3.507479042935e-2 4.698673035757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996639168324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785016744421e-1 5.182989536321e-1 4.399240356743e-1 7.602924555929e-1 4.421388574313e-1 5.097399870027e-1 1.733164577411e-1 5.112810095366e-1 4.749405947649e-2 3.292969500456e-2 1.819581260938e-3 3.323461187850e-2 4.766778965022e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002024561843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225101044997e0 3.960038002898e-1 1.183549843783e0 1.130591669628e0 1.882079773905e0 1.368219728811e-1 7.389432678084e-2 -7.302348468610e-2 5.001088620583e-3 1.691319971074e-2 1.221765995417e-2 9.545257046000e-3 3.328408933148e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987818449734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206752356691e0 4.054426138617e-1 1.699732916458e0 1.130505192482e0 1.345145362772e0 -1.501191516877e-2 7.434547063838e-2 9.375298786107e-2 3.900577812004e-3 1.124352090126e-2 1.250489557793e-2 1.493929013973e-2 4.565179708500e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986064098850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209048700530e0 4.048843845150e-1 1.707133336718e0 1.126618324627e0 1.341283197496e0 -1.610994165893e-2 7.258635880223e-2 9.361177025812e-2 3.796640305215e-3 1.118927186580e-2 1.266402597473e-2 1.502109396305e-2 4.336935453982e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.035046078339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.285445409232e0 3.628863568044e-1 1.235248032154e0 1.131348784329e0 1.889877247899e0 1.052203533651e-1 6.360225665661e-2 -8.267930235733e-2 4.864058870788e-3 1.614055400618e-2 1.100591677688e-2 9.006974019038e-3 3.079436583120e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991632106142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222497034721e0 3.969317890892e-1 1.683999805136e0 1.136507540103e0 1.349542073043e0 -1.026943971634e-2 7.597156018708e-2 8.882844983579e-2 4.086389002617e-3 1.118177828024e-2 1.280718562472e-2 1.468828119221e-2 4.859659643476e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986588258114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205137657319e0 4.055973025366e-1 1.696572972067e0 1.124645983950e0 1.346228522475e0 -1.214245921061e-2 7.758873368213e-2 9.520246583943e-2 4.095122074756e-3 1.128215596443e-2 1.277076644635e-2 1.490047708124e-2 4.708557889225e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982962395335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212274377711e0 4.033991616876e-1 1.159630870447e0 1.135557425921e0 1.862732749051e0 1.460648009004e-1 7.866817264468e-2 -6.290489407214e-2 4.910546476846e-3 1.695513541698e-2 1.265202254546e-2 9.328930204494e-3 3.693096401148e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999789746691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231630520625e0 3.937410734574e-1 1.666659469746e0 1.120907720403e0 1.400208489702e0 -9.305311954643e-3 7.649611138286e-2 7.203129543079e-2 3.706359531161e-3 1.138511067374e-2 1.202339227113e-2 1.543532864449e-2 4.870186777706e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960124089316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176850990462e0 4.227135084007e-1 1.148174802071e0 1.106926690325e0 1.840725860307e0 1.769916901259e-1 8.500612149956e-2 -4.802911701165e-2 5.345474443249e-3 1.721408907318e-2 1.461238007413e-2 9.503803824200e-3 4.087795722988e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004864144709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.244325714776e0 3.866294492515e-1 1.679405709456e0 1.116824649402e0 1.400575294760e0 -1.410463785279e-2 7.462174768589e-2 6.974317573538e-2 3.802549240873e-3 1.119978366441e-2 1.183322239302e-2 1.527513356184e-2 4.732352635380e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976744710842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200181614476e0 4.107475818627e-1 1.674248859148e0 1.114752825608e0 1.362870836769e0 -3.147323593933e-3 7.773619321986e-2 9.098420865581e-2 3.873408033330e-3 1.150229416948e-2 1.310326065113e-2 1.522209247113e-2 4.668859371321e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978606010292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193891490430e0 4.125414418947e-1 1.693704777507e0 1.113455441808e0 1.346168876958e0 -8.991244983593e-3 7.960986009099e-2 9.994214168096e-2 4.043508692428e-3 1.142139024819e-2 1.305750504931e-2 1.501520594552e-2 4.745614970886e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981950634771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210246124068e0 4.044742298443e-1 1.694365864313e0 1.112383312335e0 1.346915806717e0 -1.098359028152e-2 7.647580502077e-2 9.961884972662e-2 4.182463223530e-3 1.120169215021e-2 1.325729888665e-2 1.496917090230e-2 4.843607866004e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967943828114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190343101147e0 4.158455017280e-1 1.683253580865e0 1.108395478856e0 1.332754942577e0 -2.028110002344e-3 8.272315639422e-2 1.074671853211e-1 4.125698781648e-3 1.142935196357e-2 1.350149686609e-2 1.522193593780e-2 4.910507679195e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010593604775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.253109118739e0 3.807058636920e-1 1.704253284459e0 1.138660247259e0 1.363322392815e0 -2.074920024649e-2 6.879858054497e-2 7.657964421932e-2 3.802261269861e-3 1.080280354170e-2 1.232845963919e-2 1.436723959470e-2 4.612909247827e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997371333594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231907339355e0 3.918502958243e-1 1.182097724009e0 1.129118384435e0 1.865543960144e0 1.425597414442e-1 7.285377434003e-2 -6.589747337189e-2 5.111999892484e-3 1.642100191149e-2 1.297070168260e-2 9.064383869518e-3 3.769500057772e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.127939744052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.400151478488e0 2.874245955085e-1 1.440941154239e0 1.154373482854e0 1.905455645291e0 -8.861936301857e-3 3.459945467346e-2 -1.217707986379e-1 2.813708849774e-3 1.311351124120e-2 1.041525489965e-2 7.559211684051e-3 1.724981262866e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966020710785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181377135324e0 4.197604469911e-1 1.684872937239e0 1.110392063103e0 1.334087515357e0 -3.565590974278e-3 8.403291164628e-2 1.062733471684e-1 4.175810978719e-3 1.160228607348e-2 1.296118407872e-2 1.528083971176e-2 4.769824086989e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.816612597235e-2" y3="-2.479483065395e-2" z3="7.493262932556e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187790403729e0" y3="6.902229772156e-1" z3="5.827102224213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168765908252e0" y3="2.125605683111e0" z3="-1.888202600684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.091216903125e-2" y3="2.886952209090e0" z3="9.578361017842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519461051998e0" y3="-1.440958968740e-2" z3="1.229841826901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272394080047e0" y3="6.808877711520e-1" z3="-1.523604884554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275090547752e0" y3="2.182444998476e0" z3="-8.498189719125e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510294884379e0" y3="2.862023645638e0" z3="2.351595166549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950555431746e0" y3="8.119660305030e-4" z3="1.353461422307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714079943152e0" y3="7.101644302884e-1" z3="1.325770471276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684980178253e0" y3="2.131733534881e0" z3="1.630671454099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909974762018e0" y3="2.866748396050e0" z3="-6.489426097642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378663443430e0" y3="-2.574286990173e-2" z3="4.968822376380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183098764405e0" y3="6.700523362995e-1" z3="4.672985379268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203409395444e0" y3="2.114854014834e0" z3="-1.844689531737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420067199705e0" y3="2.841589033204e0" z3="1.220187160455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880152936458e0" y3="-1.987192735995e-2" z3="1.336805395655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638240481748e0" y3="7.025444273971e-1" z3="-2.327555070218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626441861394e0" y3="2.133978837344e0" z3="1.460078978405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850797228330e0" y3="2.832174552930e0" z3="3.311515870881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230114734815e1" y3="-1.638880027578e-2" z3="2.372810347514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106473260169e1" y3="6.867487830347e-1" z3="2.508571843309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621787887e1" y3="2.129277211543e0" z3="3.108364901596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226189689938e1" y3="2.851722184554e0" z3="2.434669924900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471860755651e1" y3="1.024109764819e-2" z3="3.023153956363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351647689771e1" y3="6.841463859911e-1" z3="1.442197189942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348607809844e1" y3="2.130376211743e0" z3="-7.376470769699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476355614951e1" y3="2.887360629573e0" z3="-4.742728587009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724566088709e1" y3="1.266182989215e-3" z3="-2.217888425937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595227211377e1" y3="7.514851879139e-1" z3="-2.232726281220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599845490928e1" y3="2.164154730715e0" z3="1.184196543693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719107131944e1" y3="2.838732086158e0" z3="2.087524447860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969604821293e1" y3="2.297353757181e-2" z3="1.140343520817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846394148022e1" y3="7.427576029075e-1" z3="7.158561989389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842149793152e1" y3="2.112973191009e0" z3="1.420020525495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963989464937e1" y3="2.858433220517e0" z3="-1.028842549018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.399960961577e-2" y3="4.255798809683e0" z3="2.203614248981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232807343279e0" y3="4.970843370192e0" z3="2.152772600786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226601925922e0" y3="6.396449138991e0" z3="2.571156509514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.967880237477e-4" y3="7.100800835987e0" z3="2.674371935165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491345530791e0" y3="4.275294041338e0" z3="3.281554244312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254163084440e0" y3="4.982501821347e0" z3="3.000660279735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240007588111e0" y3="6.376857954859e0" z3="3.010215552353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473583186785e0" y3="7.106478546465e0" z3="2.861265253957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937290162621e0" y3="4.281335640697e0" z3="2.405307061879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719783911982e0" y3="4.978059147092e0" z3="3.613555734478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729116613822e0" y3="6.398170681894e0" z3="3.025768509685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930367381895e0" y3="7.072919094942e0" z3="1.144462489034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394754947279e0" y3="4.234998262933e0" z3="2.288339631434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159248141452e0" y3="4.957379388358e0" z3="2.385609874445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168483152946e0" y3="6.380809420183e0" z3="1.835836690547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389813339794e0" y3="7.062753536334e0" z3="1.020306200028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842935403354e0" y3="4.245312181100e0" z3="3.650883803236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616356147358e0" y3="4.951255750060e0" z3="3.189673372749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609271319441e0" y3="6.362543017316e0" z3="2.318206819431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845939823728e0" y3="7.056155248029e0" z3="1.596018884151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228920404423e1" y3="4.257156763881e0" z3="2.999226659872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106858220267e1" y3="4.960246632113e0" z3="3.682015291074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105532250459e1" y3="6.383792080356e0" z3="2.920548122548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229647106384e1" y3="7.112593626821e0" z3="2.882826595006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475222732902e1" y3="4.310078364856e0" z3="2.203845896034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352959950405e1" y3="4.990520123151e0" z3="2.890199648588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353339115169e1" y3="6.399084893469e0" z3="3.537836922772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476130001914e1" y3="7.108627886540e0" z3="3.383038943025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545545177e1" y3="4.276106593376e0" z3="1.870279377456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597703182577e1" y3="4.998581305342e0" z3="2.080611187733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596346164001e1" y3="6.399143647067e0" z3="2.215207986091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716856173137e1" y3="7.138679932988e0" z3="-9.770993741532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966748090816e1" y3="4.284598059075e0" z3="1.645739050271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842699769020e1" y3="4.954764241544e0" z3="1.559537635459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846159779634e1" y3="6.382730241473e0" z3="-1.186512639034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968699883255e1" y3="7.116771990715e0" z3="1.578988777164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.372595779844e-2" y3="8.496683335890e0" z3="1.555402018895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230825489379e0" y3="9.225762708193e0" z3="1.806543907752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232076677676e0" y3="1.066177445005e1" z3="1.786881531040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.382695609258e-2" y3="1.137815144316e1" z3="9.231965185335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443125160197e0" y3="8.480836708573e0" z3="1.941382937594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215369760101e0" y3="9.187365318492e0" z3="-9.632277846924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244542882422e0" y3="1.067186742409e1" z3="-1.398332658544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495268566992e0" y3="1.136922617618e1" z3="1.886650425084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895401310906e0" y3="8.482525094238e0" z3="-2.646782293372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644397526271e0" y3="9.234688845367e0" z3="-1.107357849289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691406998421e0" y3="1.066715280139e1" z3="1.740854335245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919936360160e0" y3="1.135507943232e1" z3="2.608750051106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406504880698e0" y3="8.495586069606e0" z3="-1.701283892957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151125008548e0" y3="9.253756654608e0" z3="-2.837954478739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154119125893e0" y3="1.066898109789e1" z3="1.058149766288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368901827532e0" y3="1.133688925104e1" z3="2.276386785371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830142569668e0" y3="8.477823232439e0" z3="-1.554539636357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620959012611e0" y3="9.241120998491e0" z3="8.704299148308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618727883369e0" y3="1.061075216319e1" z3="1.733212613834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858898536096e0" y3="1.132924910848e1" z3="2.383023720726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231759371462e1" y3="8.475929704950e0" z3="8.830001807735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111443684409e1" y3="9.232386770734e0" z3="-2.196076671372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108835538801e1" y3="1.066281511325e1" z3="8.659721316259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228929985220e1" y3="1.136123374359e1" z3="1.549840167361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479214741919e1" y3="8.519176439052e0" z3="2.033844634899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356047277285e1" y3="9.164814464495e0" z3="-1.358210073655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353442710711e1" y3="1.069758169261e1" z3="-1.911358044255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477598520678e1" y3="1.139263919371e1" z3="4.256070013503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720953756404e1" y3="8.564653297124e0" z3="1.796337618717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598446243497e1" y3="9.250607262883e0" z3="1.809198372005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598763281706e1" y3="1.067632881034e1" z3="7.694528774916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723124979577e1" y3="1.133965889713e1" z3="1.198921748177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966125412541e1" y3="8.517020282257e0" z3="1.954729928561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842959189324e1" y3="9.234742606153e0" z3="2.180359526530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843446994101e1" y3="1.065738009289e1" z3="2.369784957662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967236886935e1" y3="1.136620224480e1" z3="2.448823169022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.943544554349e-3" y3="1.275691448316e1" z3="9.036301071444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206071639520e0" y3="1.349630709573e1" z3="2.191518303055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221076099974e0" y3="1.489866880371e1" z3="9.035084742610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.200922294163e-3" y3="1.560919237204e1" z3="-3.040651476069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490131407972e0" y3="1.276129926132e1" z3="2.447171765600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261462491829e0" y3="1.344068980435e1" z3="-1.413940819182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283234014819e0" y3="1.490085870836e1" z3="-2.558411879046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491395724998e0" y3="1.562418440878e1" z3="1.193893592746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922459466225e0" y3="1.277070053806e1" z3="3.694793143509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692874791091e0" y3="1.347827203997e1" z3="3.288452864526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688736686506e0" y3="1.491107375709e1" z3="2.779184971681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922153942653e0" y3="1.560476240809e1" z3="2.686640555789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378517861506e0" y3="1.275818954077e1" z3="3.483064771902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158361748825e0" y3="1.347398751564e1" z3="3.739101027030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157110667429e0" y3="1.488724040989e1" z3="3.093110210108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385158243825e0" y3="1.555880179450e1" z3="1.796594530215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850066017033e0" y3="1.273929611566e1" z3="3.207937098179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604864328391e0" y3="1.345981485803e1" z3="3.223456850867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591131569108e0" y3="1.486189321280e1" z3="2.060262414126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818471817100e0" y3="1.558590657740e1" z3="-1.359112896395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229924337130e1" y3="1.275956400488e1" z3="3.209033727545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106383161906e1" y3="1.343069659630e1" z3="3.034325181938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109535509813e1" y3="1.483819852638e1" z3="-4.486505683042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233282899183e1" y3="1.557584401969e1" z3="9.006048511147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473770677961e1" y3="1.278838698254e1" z3="1.592359913532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353377750924e1" y3="1.348092153735e1" z3="2.587367241779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353006221329e1" y3="1.491107756281e1" z3="2.239957487970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477748129882e1" y3="1.563554771648e1" z3="2.640838373328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725950982058e1" y3="1.277917204761e1" z3="-9.475037536746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597388313733e1" y3="1.352543483063e1" z3="-5.962249196032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599998697302e1" y3="1.494508791072e1" z3="2.634007051250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721725169034e1" y3="1.563105406969e1" z3="3.053208716189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967727878375e1" y3="1.279041592013e1" z3="2.861880766903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847685518727e1" y3="1.351139485739e1" z3="2.227395219462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845687683483e1" y3="1.491009105085e1" z3="2.733962891043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968910880961e1" y3="1.561159413997e1" z3="2.052985992338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.148832202662e-2" y3="1.708174887871e1" z3="-2.004197318597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229186158479e0" y3="1.776390346571e1" z3="1.190351666191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212521622500e0" y3="1.916769543496e1" z3="1.730260587640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.547711259142e-2" y3="1.985705245546e1" z3="1.391108537825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475260806559e0" y3="1.702882695978e1" z3="1.636934651221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271309194029e0" y3="1.776463546136e1" z3="5.595938942225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267178356724e0" y3="1.914425093351e1" z3="1.403730502996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509780744971e0" y3="1.985090079552e1" z3="2.020986703491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903293390599e0" y3="1.700057796318e1" z3="1.587552459177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709916986553e0" y3="1.772423557584e1" z3="2.227781935574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723033798480e0" y3="1.914517527389e1" z3="1.961053729682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950175058385e0" y3="1.985755403209e1" z3="1.435878025051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403505545928e0" y3="1.697078421648e1" z3="-2.084679279179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119127665746e0" y3="1.771719068938e1" z3="-1.925280934449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160219634115e0" y3="1.915669908596e1" z3="2.070992300444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381070184505e0" y3="1.983881648194e1" z3="3.967064001431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843597012540e0" y3="1.703923644534e1" z3="3.883610436883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631624198376e0" y3="1.773412552996e1" z3="-4.618816835963e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630856535331e0" y3="1.913137422620e1" z3="1.948424583940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862450689149e0" y3="1.983448861183e1" z3="1.037335965880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229169390543e1" y3="1.698776036050e1" z3="-2.490333998812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105596487826e1" y3="1.772326596370e1" z3="-4.805308859279e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108375120966e1" y3="1.912649720035e1" z3="8.206851145339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231665735898e1" y3="1.984353487913e1" z3="1.193661728049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478752922344e1" y3="1.702905381315e1" z3="1.538282169988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357587738102e1" y3="1.773668117604e1" z3="-2.329968229054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354228724574e1" y3="1.917301861197e1" z3="2.211171339020e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475249578726e1" y3="1.987153639914e1" z3="2.541656225273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722714187809e1" y3="1.704634395360e1" z3="2.917982352177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599641725640e1" y3="1.774710696839e1" z3="1.909909776687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600424839985e1" y3="1.916476246175e1" z3="3.885122148006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721641305009e1" y3="1.983933874758e1" z3="2.367809409048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968902603953e1" y3="1.704739723056e1" z3="1.936777662487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845909563500e1" y3="1.775576587235e1" z3="2.493476710456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845104293841e1" y3="1.916181892426e1" z3="1.611784307591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967500728088e1" y3="1.987742578573e1" z3="1.591203228670e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.385250235082e-2" y3="1.639992917723e1" z3="-1.513353910006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.714643185081e0" y3="1.724909478909e1" z3="-1.456638591945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298440833798e1" y3="1.730894448683e1" z3="-1.501957006716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.424818623195e0" y3="1.407100193905e1" z3="-1.463582479313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045724141377e1" y3="1.511447431986e1" z3="-1.349252293510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661202517696e1" y3="1.321197357537e1" z3="-1.336870893667e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291063436864e0" y3="9.909828893136e0" z3="-1.383573796048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.870771799092e0" y3="8.901210783460e0" z3="-1.494587147201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353754540072e1" y3="9.900046880986e0" z3="-1.392664518067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126594183779e0" y3="8.823685722524e0" z3="-1.451360524339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044913749132e1" y3="8.815460200515e0" z3="-1.443152425156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779872767252e1" y3="6.764745105649e0" z3="-1.356315816869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864118904698e0" y3="2.531596835873e0" z3="-1.398591346431e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505044535115e0" y3="2.539579810228e0" z3="-1.369434853040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410974252240e1" y3="2.540346889130e0" z3="-1.330889254440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298913037827e0" y3="1.477118932411e0" z3="-1.374011170542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.694984443085e0" y3="1.171681873581e0" z3="-1.553445016388e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661389608067e1" y3="4.071496079949e-1" z3="-1.469494253913e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0182,-.0248,.0749;-1.1878,.6902,.0583;-1.1688,2.1256,-.1888;.0309,2.887,.0958;2.5195,-.0144,.123;1.2724,.6809,-.1524;1.2751,2.1824,-.085;2.5103,2.862,.2352;4.9506,.0008,.1353;3.7141,.7102,.1326;3.685,2.1317,.1631;4.91,2.8667,-.0649;7.3787,-.0257,.0497;6.1831,.6701,.0467;6.2034,2.1149,-.1845;7.4201,2.8416,.122;9.8802,-.0199,.1337;8.6382,.7025,-.2328;8.6264,2.134,.146;9.8508,2.8322,.3312;12.3011,-.0164,.2373;11.0647,.6867,.2509;11.0662,2.1293,.3108;12.2619,2.8517,.2435;14.7186,.0102,.0302;13.5165,.6841,.1442;13.4861,2.1304,-.0738;14.7636,2.8874,-.0474;17.2457,.0013,-.2218;15.9523,.7515,-.2233;15.9985,2.1642,.1184;17.1911,2.8387,.2088;19.696,.023,.114;18.4639,.7428,.0716;18.4215,2.113,.142;19.6399,2.8584,-.1029;.014,4.2558,.2204;-1.2328,4.9708,.2153;-1.2266,6.3964,.2571;-.0008,7.1008,.2674;2.4913,4.2753,.3282;1.2542,4.9825,.3001;1.24,6.3769,.301;2.4736,7.1065,.2861;4.9373,4.2813,.2405;3.7198,4.9781,.3614;3.7291,6.3982,.3026;4.9304,7.0729,.1144;7.3948,4.235,.2288;6.1592,4.9574,.2386;6.1685,6.3808,.1836;7.3898,7.0628,.102;9.8429,4.2453,.3651;8.6164,4.9513,.319;8.6093,6.3625,.2318;9.8459,7.0562,.1596;12.2892,4.2572,.2999;11.0686,4.9602,.3682;11.0553,6.3838,.2921;12.2965,7.1126,.2883;14.7522,4.3101,.2204;13.5296,4.9905,.289;13.5334,6.3991,.3538;14.7613,7.1086,.3383;17.2155,4.2761,.187;15.977,4.9986,.2081;15.9635,6.3991,.2215;17.1686,7.1387,-.0977;19.6675,4.2846,.1646;18.427,4.9548,.156;18.4616,6.3827,-.1187;19.687,7.1168,.1579;-.0337,8.4967,.1555;-1.2308,9.2258,.1807;-1.2321,10.6618,.1787;-.0138,11.3782,.0923;2.4431,8.4808,.1941;1.2154,9.1874,-.0963;1.2445,10.6719,-.1398;2.4953,11.3692,.1887;4.8954,8.4825,-.2647;3.6444,9.2347,-.1107;3.6914,10.6672,.1741;4.9199,11.3551,.2609;7.4065,8.4956,-.1701;6.1511,9.2538,-.2838;6.1541,10.669,.1058;7.3689,11.3369,.2276;9.8301,8.4778,-.1555;8.621,9.2411,.087;8.6187,10.6108,.1733;9.8589,11.3292,.2383;12.3176,8.4759,.0883;11.1144,9.2324,-.2196;11.0884,10.6628,.0866;12.2893,11.3612,.155;14.7921,8.5192,.2034;13.5605,9.1648,-.1358;13.5344,10.6976,-.1911;14.776,11.3926,.0426;17.2095,8.5647,.1796;15.9845,9.2506,.1809;15.9876,10.6763,.0769;17.2312,11.3397,.1199;19.6613,8.517,.1955;18.4296,9.2347,.218;18.4345,10.6574,.237;19.6724,11.3662,.2449;-.0069,12.7569,.0904;-1.2061,13.4963,.2192;-1.2211,14.8987,.0904;-.0082,15.6092,-.3041;2.4901,12.7613,.2447;1.2615,13.4407,-.1414;1.2832,14.9009,-.2558;2.4914,15.6242,.1194;4.9225,12.7707,.3695;3.6929,13.4783,.3288;3.6887,14.9111,.2779;4.9222,15.6048,.2687;7.3785,12.7582,.3483;6.1584,13.474,.3739;6.1571,14.8872,.3093;7.3852,15.5588,.1797;9.8501,12.7393,.3208;8.6049,13.4598,.3223;8.5911,14.8619,.206;9.8185,15.5859,-.1359;12.2992,12.7596,.3209;11.0638,13.4307,.3034;11.0954,14.8382,-.0449;12.3328,15.5758,.0901;14.7377,12.7884,.1592;13.5338,13.4809,.2587;13.5301,14.9111,.224;14.7775,15.6355,.2641;17.2595,12.7792,-.0948;15.9739,13.5254,-.0596;16,14.9451,.2634;17.2173,15.6311,.3053;19.6773,12.7904,.2862;18.4769,13.5114,.2227;18.4569,14.9101,.2734;19.6891,15.6116,.2053;.0115,17.0817,-.2004;-1.2292,17.7639,.119;-1.2125,19.1677,.173;.0255,19.8571,.1391;2.4753,17.0288,.1637;1.2713,17.7646,.056;1.2672,19.1443,.1404;2.5098,19.8509,.2021;4.9033,17.0006,.1588;3.7099,17.7242,.2228;3.723,19.1452,.1961;4.9502,19.8576,.1436;7.4035,16.9708,-.2085;6.1191,17.7172,-.1925;6.1602,19.1567,.0207;7.3811,19.8388,.0397;9.8436,17.0392,.0388;8.6316,17.7341,-.0046;8.6309,19.1314,.0195;9.8625,19.8345,.1037;12.2917,16.9878,-.249;11.056,17.7233,-.0048;11.0838,19.1265,.0821;12.3167,19.8435,.1194;14.7875,17.0291,.1538;13.5759,17.7367,-.233;13.5423,19.173,.0022;14.7525,19.8715,.0254;17.2271,17.0463,.2918;15.9964,17.7471,.191;16.0042,19.1648,.0389;17.2164,19.8393,.0237;19.689,17.0474,.1937;18.4591,17.7558,.2493;18.451,19.1618,.1612;19.675,19.8774,.1591;-.0839,16.3999,-1.5134;6.7146,17.2491,-1.4566;12.9844,17.3089,-1.502;1.4248,14.071,-1.4636;10.4572,15.1145,-1.3493;16.612,13.212,-1.3369;1.2911,9.9098,-1.3836;6.8708,8.9012,-1.4946;13.5375,9.9,-1.3927;4.1266,8.8237,-1.4514;10.4491,8.8155,-1.4432;17.7987,6.7647,-1.3563;-1.8641,2.5316,-1.3986;5.505,2.5396,-1.3694;14.1097,2.5403,-1.3309;1.2989,1.4771,-1.374;8.695,1.1717,-1.5534;16.6139,.4071,-1.4695;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="75">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.816612597235e-2" y3="-2.479483065395e-2" z3="7.493262932556e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187790403729e0" y3="6.902229772156e-1" z3="5.827102224213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168765908252e0" y3="2.125605683111e0" z3="-1.888202600684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.091216903125e-2" y3="2.886952209090e0" z3="9.578361017842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519461051998e0" y3="-1.440958968740e-2" z3="1.229841826901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272394080047e0" y3="6.808877711520e-1" z3="-1.523604884554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275090547752e0" y3="2.182444998476e0" z3="-8.498189719125e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510294884379e0" y3="2.862023645638e0" z3="2.351595166549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950555431746e0" y3="8.119660305030e-4" z3="1.353461422307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714079943152e0" y3="7.101644302884e-1" z3="1.325770471276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684980178253e0" y3="2.131733534881e0" z3="1.630671454099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909974762018e0" y3="2.866748396050e0" z3="-6.489426097642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378663443430e0" y3="-2.574286990173e-2" z3="4.968822376380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183098764405e0" y3="6.700523362995e-1" z3="4.672985379268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203409395444e0" y3="2.114854014834e0" z3="-1.844689531737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.420067199705e0" y3="2.841589033204e0" z3="1.220187160455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880152936458e0" y3="-1.987192735995e-2" z3="1.336805395655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638240481748e0" y3="7.025444273971e-1" z3="-2.327555070218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626441861394e0" y3="2.133978837344e0" z3="1.460078978405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850797228330e0" y3="2.832174552930e0" z3="3.311515870881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230114734815e1" y3="-1.638880027578e-2" z3="2.372810347514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106473260169e1" y3="6.867487830347e-1" z3="2.508571843309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621787887e1" y3="2.129277211543e0" z3="3.108364901596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226189689938e1" y3="2.851722184554e0" z3="2.434669924900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471860755651e1" y3="1.024109764819e-2" z3="3.023153956363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351647689771e1" y3="6.841463859911e-1" z3="1.442197189942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348607809844e1" y3="2.130376211743e0" z3="-7.376470769699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476355614951e1" y3="2.887360629573e0" z3="-4.742728587009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724566088709e1" y3="1.266182989215e-3" z3="-2.217888425937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595227211377e1" y3="7.514851879139e-1" z3="-2.232726281220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599845490928e1" y3="2.164154730715e0" z3="1.184196543693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719107131944e1" y3="2.838732086158e0" z3="2.087524447860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969604821293e1" y3="2.297353757181e-2" z3="1.140343520817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846394148022e1" y3="7.427576029075e-1" z3="7.158561989389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842149793152e1" y3="2.112973191009e0" z3="1.420020525495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963989464937e1" y3="2.858433220517e0" z3="-1.028842549018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.399960961577e-2" y3="4.255798809683e0" z3="2.203614248981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232807343279e0" y3="4.970843370192e0" z3="2.152772600786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226601925922e0" y3="6.396449138991e0" z3="2.571156509514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.967880237477e-4" y3="7.100800835987e0" z3="2.674371935165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491345530791e0" y3="4.275294041338e0" z3="3.281554244312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254163084440e0" y3="4.982501821347e0" z3="3.000660279735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240007588111e0" y3="6.376857954859e0" z3="3.010215552353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473583186785e0" y3="7.106478546465e0" z3="2.861265253957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937290162621e0" y3="4.281335640697e0" z3="2.405307061879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719783911982e0" y3="4.978059147092e0" z3="3.613555734478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729116613822e0" y3="6.398170681894e0" z3="3.025768509685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930367381895e0" y3="7.072919094942e0" z3="1.144462489034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394754947279e0" y3="4.234998262933e0" z3="2.288339631434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159248141452e0" y3="4.957379388358e0" z3="2.385609874445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168483152946e0" y3="6.380809420183e0" z3="1.835836690547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389813339794e0" y3="7.062753536334e0" z3="1.020306200028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842935403354e0" y3="4.245312181100e0" z3="3.650883803236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616356147358e0" y3="4.951255750060e0" z3="3.189673372749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609271319441e0" y3="6.362543017316e0" z3="2.318206819431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845939823728e0" y3="7.056155248029e0" z3="1.596018884151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228920404423e1" y3="4.257156763881e0" z3="2.999226659872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106858220267e1" y3="4.960246632113e0" z3="3.682015291074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105532250459e1" y3="6.383792080356e0" z3="2.920548122548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229647106384e1" y3="7.112593626821e0" z3="2.882826595006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475222732902e1" y3="4.310078364856e0" z3="2.203845896034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352959950405e1" y3="4.990520123151e0" z3="2.890199648588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353339115169e1" y3="6.399084893469e0" z3="3.537836922772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476130001914e1" y3="7.108627886540e0" z3="3.383038943025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545545177e1" y3="4.276106593376e0" z3="1.870279377456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597703182577e1" y3="4.998581305342e0" z3="2.080611187733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596346164001e1" y3="6.399143647067e0" z3="2.215207986091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716856173137e1" y3="7.138679932988e0" z3="-9.770993741532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966748090816e1" y3="4.284598059075e0" z3="1.645739050271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842699769020e1" y3="4.954764241544e0" z3="1.559537635459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846159779634e1" y3="6.382730241473e0" z3="-1.186512639034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968699883255e1" y3="7.116771990715e0" z3="1.578988777164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.372595779844e-2" y3="8.496683335890e0" z3="1.555402018895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230825489379e0" y3="9.225762708193e0" z3="1.806543907752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232076677676e0" y3="1.066177445005e1" z3="1.786881531040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.382695609258e-2" y3="1.137815144316e1" z3="9.231965185335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443125160197e0" y3="8.480836708573e0" z3="1.941382937594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215369760101e0" y3="9.187365318492e0" z3="-9.632277846924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244542882422e0" y3="1.067186742409e1" z3="-1.398332658544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495268566992e0" y3="1.136922617618e1" z3="1.886650425084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895401310906e0" y3="8.482525094238e0" z3="-2.646782293372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644397526271e0" y3="9.234688845367e0" z3="-1.107357849289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691406998421e0" y3="1.066715280139e1" z3="1.740854335245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919936360160e0" y3="1.135507943232e1" z3="2.608750051106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406504880698e0" y3="8.495586069606e0" z3="-1.701283892957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151125008548e0" y3="9.253756654608e0" z3="-2.837954478739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154119125893e0" y3="1.066898109789e1" z3="1.058149766288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368901827532e0" y3="1.133688925104e1" z3="2.276386785371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.830142569668e0" y3="8.477823232439e0" z3="-1.554539636357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620959012611e0" y3="9.241120998491e0" z3="8.704299148308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618727883369e0" y3="1.061075216319e1" z3="1.733212613834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858898536096e0" y3="1.132924910848e1" z3="2.383023720726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231759371462e1" y3="8.475929704950e0" z3="8.830001807735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111443684409e1" y3="9.232386770734e0" z3="-2.196076671372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108835538801e1" y3="1.066281511325e1" z3="8.659721316259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228929985220e1" y3="1.136123374359e1" z3="1.549840167361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479214741919e1" y3="8.519176439052e0" z3="2.033844634899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356047277285e1" y3="9.164814464495e0" z3="-1.358210073655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353442710711e1" y3="1.069758169261e1" z3="-1.911358044255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477598520678e1" y3="1.139263919371e1" z3="4.256070013503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720953756404e1" y3="8.564653297124e0" z3="1.796337618717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598446243497e1" y3="9.250607262883e0" z3="1.809198372005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598763281706e1" y3="1.067632881034e1" z3="7.694528774916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723124979577e1" y3="1.133965889713e1" z3="1.198921748177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966125412541e1" y3="8.517020282257e0" z3="1.954729928561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842959189324e1" y3="9.234742606153e0" z3="2.180359526530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843446994101e1" y3="1.065738009289e1" z3="2.369784957662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967236886935e1" y3="1.136620224480e1" z3="2.448823169022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.943544554349e-3" y3="1.275691448316e1" z3="9.036301071444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206071639520e0" y3="1.349630709573e1" z3="2.191518303055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221076099974e0" y3="1.489866880371e1" z3="9.035084742610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.200922294163e-3" y3="1.560919237204e1" z3="-3.040651476069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490131407972e0" y3="1.276129926132e1" z3="2.447171765600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261462491829e0" y3="1.344068980435e1" z3="-1.413940819182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283234014819e0" y3="1.490085870836e1" z3="-2.558411879046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491395724998e0" y3="1.562418440878e1" z3="1.193893592746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922459466225e0" y3="1.277070053806e1" z3="3.694793143509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692874791091e0" y3="1.347827203997e1" z3="3.288452864526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688736686506e0" y3="1.491107375709e1" z3="2.779184971681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922153942653e0" y3="1.560476240809e1" z3="2.686640555789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378517861506e0" y3="1.275818954077e1" z3="3.483064771902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158361748825e0" y3="1.347398751564e1" z3="3.739101027030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157110667429e0" y3="1.488724040989e1" z3="3.093110210108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385158243825e0" y3="1.555880179450e1" z3="1.796594530215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850066017033e0" y3="1.273929611566e1" z3="3.207937098179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604864328391e0" y3="1.345981485803e1" z3="3.223456850867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591131569108e0" y3="1.486189321280e1" z3="2.060262414126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818471817100e0" y3="1.558590657740e1" z3="-1.359112896395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229924337130e1" y3="1.275956400488e1" z3="3.209033727545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106383161906e1" y3="1.343069659630e1" z3="3.034325181938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109535509813e1" y3="1.483819852638e1" z3="-4.486505683042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233282899183e1" y3="1.557584401969e1" z3="9.006048511147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473770677961e1" y3="1.278838698254e1" z3="1.592359913532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353377750924e1" y3="1.348092153735e1" z3="2.587367241779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353006221329e1" y3="1.491107756281e1" z3="2.239957487970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477748129882e1" y3="1.563554771648e1" z3="2.640838373328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725950982058e1" y3="1.277917204761e1" z3="-9.475037536746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597388313733e1" y3="1.352543483063e1" z3="-5.962249196032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599998697302e1" y3="1.494508791072e1" z3="2.634007051250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721725169034e1" y3="1.563105406969e1" z3="3.053208716189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967727878375e1" y3="1.279041592013e1" z3="2.861880766903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847685518727e1" y3="1.351139485739e1" z3="2.227395219462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845687683483e1" y3="1.491009105085e1" z3="2.733962891043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968910880961e1" y3="1.561159413997e1" z3="2.052985992338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.148832202662e-2" y3="1.708174887871e1" z3="-2.004197318597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229186158479e0" y3="1.776390346571e1" z3="1.190351666191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212521622500e0" y3="1.916769543496e1" z3="1.730260587640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.547711259142e-2" y3="1.985705245546e1" z3="1.391108537825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475260806559e0" y3="1.702882695978e1" z3="1.636934651221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271309194029e0" y3="1.776463546136e1" z3="5.595938942225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267178356724e0" y3="1.914425093351e1" z3="1.403730502996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509780744971e0" y3="1.985090079552e1" z3="2.020986703491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903293390599e0" y3="1.700057796318e1" z3="1.587552459177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709916986553e0" y3="1.772423557584e1" z3="2.227781935574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723033798480e0" y3="1.914517527389e1" z3="1.961053729682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950175058385e0" y3="1.985755403209e1" z3="1.435878025051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403505545928e0" y3="1.697078421648e1" z3="-2.084679279179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119127665746e0" y3="1.771719068938e1" z3="-1.925280934449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160219634115e0" y3="1.915669908596e1" z3="2.070992300444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381070184505e0" y3="1.983881648194e1" z3="3.967064001431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843597012540e0" y3="1.703923644534e1" z3="3.883610436883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631624198376e0" y3="1.773412552996e1" z3="-4.618816835963e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630856535331e0" y3="1.913137422620e1" z3="1.948424583940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862450689149e0" y3="1.983448861183e1" z3="1.037335965880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229169390543e1" y3="1.698776036050e1" z3="-2.490333998812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105596487826e1" y3="1.772326596370e1" z3="-4.805308859279e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108375120966e1" y3="1.912649720035e1" z3="8.206851145339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231665735898e1" y3="1.984353487913e1" z3="1.193661728049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478752922344e1" y3="1.702905381315e1" z3="1.538282169988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357587738102e1" y3="1.773668117604e1" z3="-2.329968229054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354228724574e1" y3="1.917301861197e1" z3="2.211171339020e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475249578726e1" y3="1.987153639914e1" z3="2.541656225273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722714187809e1" y3="1.704634395360e1" z3="2.917982352177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599641725640e1" y3="1.774710696839e1" z3="1.909909776687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600424839985e1" y3="1.916476246175e1" z3="3.885122148006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721641305009e1" y3="1.983933874758e1" z3="2.367809409048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968902603953e1" y3="1.704739723056e1" z3="1.936777662487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845909563500e1" y3="1.775576587235e1" z3="2.493476710456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845104293841e1" y3="1.916181892426e1" z3="1.611784307591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967500728088e1" y3="1.987742578573e1" z3="1.591203228670e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.385250235082e-2" y3="1.639992917723e1" z3="-1.513353910006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.714643185081e0" y3="1.724909478909e1" z3="-1.456638591945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298440833798e1" y3="1.730894448683e1" z3="-1.501957006716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.424818623195e0" y3="1.407100193905e1" z3="-1.463582479313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045724141377e1" y3="1.511447431986e1" z3="-1.349252293510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661202517696e1" y3="1.321197357537e1" z3="-1.336870893667e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291063436864e0" y3="9.909828893136e0" z3="-1.383573796048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.870771799092e0" y3="8.901210783460e0" z3="-1.494587147201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353754540072e1" y3="9.900046880986e0" z3="-1.392664518067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126594183779e0" y3="8.823685722524e0" z3="-1.451360524339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044913749132e1" y3="8.815460200515e0" z3="-1.443152425156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779872767252e1" y3="6.764745105649e0" z3="-1.356315816869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.864118904698e0" y3="2.531596835873e0" z3="-1.398591346431e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505044535115e0" y3="2.539579810228e0" z3="-1.369434853040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410974252240e1" y3="2.540346889130e0" z3="-1.330889254440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298913037827e0" y3="1.477118932411e0" z3="-1.374011170542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.694984443085e0" y3="1.171681873581e0" z3="-1.553445016388e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661389608067e1" y3="4.071496079949e-1" z3="-1.469494253913e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0182,-.0248,.0749;-1.1878,.6902,.0583;-1.1688,2.1256,-.1888;.0309,2.887,.0958;2.5195,-.0144,.123;1.2724,.6809,-.1524;1.2751,2.1824,-.085;2.5103,2.862,.2352;4.9506,.0008,.1353;3.7141,.7102,.1326;3.685,2.1317,.1631;4.91,2.8667,-.0649;7.3787,-.0257,.0497;6.1831,.6701,.0467;6.2034,2.1149,-.1845;7.4201,2.8416,.122;9.8802,-.0199,.1337;8.6382,.7025,-.2328;8.6264,2.134,.146;9.8508,2.8322,.3312;12.3011,-.0164,.2373;11.0647,.6867,.2509;11.0662,2.1293,.3108;12.2619,2.8517,.2435;14.7186,.0102,.0302;13.5165,.6841,.1442;13.4861,2.1304,-.0738;14.7636,2.8874,-.0474;17.2457,.0013,-.2218;15.9523,.7515,-.2233;15.9985,2.1642,.1184;17.1911,2.8387,.2088;19.696,.023,.114;18.4639,.7428,.0716;18.4215,2.113,.142;19.6399,2.8584,-.1029;.014,4.2558,.2204;-1.2328,4.9708,.2153;-1.2266,6.3964,.2571;-.0008,7.1008,.2674;2.4913,4.2753,.3282;1.2542,4.9825,.3001;1.24,6.3769,.301;2.4736,7.1065,.2861;4.9373,4.2813,.2405;3.7198,4.9781,.3614;3.7291,6.3982,.3026;4.9304,7.0729,.1144;7.3948,4.235,.2288;6.1592,4.9574,.2386;6.1685,6.3808,.1836;7.3898,7.0628,.102;9.8429,4.2453,.3651;8.6164,4.9513,.319;8.6093,6.3625,.2318;9.8459,7.0562,.1596;12.2892,4.2572,.2999;11.0686,4.9602,.3682;11.0553,6.3838,.2921;12.2965,7.1126,.2883;14.7522,4.3101,.2204;13.5296,4.9905,.289;13.5334,6.3991,.3538;14.7613,7.1086,.3383;17.2155,4.2761,.187;15.977,4.9986,.2081;15.9635,6.3991,.2215;17.1686,7.1387,-.0977;19.6675,4.2846,.1646;18.427,4.9548,.156;18.4616,6.3827,-.1187;19.687,7.1168,.1579;-.0337,8.4967,.1555;-1.2308,9.2258,.1807;-1.2321,10.6618,.1787;-.0138,11.3782,.0923;2.4431,8.4808,.1941;1.2154,9.1874,-.0963;1.2445,10.6719,-.1398;2.4953,11.3692,.1887;4.8954,8.4825,-.2647;3.6444,9.2347,-.1107;3.6914,10.6672,.1741;4.9199,11.3551,.2609;7.4065,8.4956,-.1701;6.1511,9.2538,-.2838;6.1541,10.669,.1058;7.3689,11.3369,.2276;9.8301,8.4778,-.1555;8.621,9.2411,.087;8.6187,10.6108,.1733;9.8589,11.3292,.2383;12.3176,8.4759,.0883;11.1144,9.2324,-.2196;11.0884,10.6628,.0866;12.2893,11.3612,.155;14.7921,8.5192,.2034;13.5605,9.1648,-.1358;13.5344,10.6976,-.1911;14.776,11.3926,.0426;17.2095,8.5647,.1796;15.9845,9.2506,.1809;15.9876,10.6763,.0769;17.2312,11.3397,.1199;19.6613,8.517,.1955;18.4296,9.2347,.218;18.4345,10.6574,.237;19.6724,11.3662,.2449;-.0069,12.7569,.0904;-1.2061,13.4963,.2192;-1.2211,14.8987,.0904;-.0082,15.6092,-.3041;2.4901,12.7613,.2447;1.2615,13.4407,-.1414;1.2832,14.9009,-.2558;2.4914,15.6242,.1194;4.9225,12.7707,.3695;3.6929,13.4783,.3288;3.6887,14.9111,.2779;4.9222,15.6048,.2687;7.3785,12.7582,.3483;6.1584,13.474,.3739;6.1571,14.8872,.3093;7.3852,15.5588,.1797;9.8501,12.7393,.3208;8.6049,13.4598,.3223;8.5911,14.8619,.206;9.8185,15.5859,-.1359;12.2992,12.7596,.3209;11.0638,13.4307,.3034;11.0954,14.8382,-.0449;12.3328,15.5758,.0901;14.7377,12.7884,.1592;13.5338,13.4809,.2587;13.5301,14.9111,.224;14.7775,15.6355,.2641;17.2595,12.7792,-.0948;15.9739,13.5254,-.0596;16,14.9451,.2634;17.2173,15.6311,.3053;19.6773,12.7904,.2862;18.4769,13.5114,.2227;18.4569,14.9101,.2734;19.6891,15.6116,.2053;.0115,17.0817,-.2004;-1.2292,17.7639,.119;-1.2125,19.1677,.173;.0255,19.8571,.1391;2.4753,17.0288,.1637;1.2713,17.7646,.056;1.2672,19.1443,.1404;2.5098,19.8509,.2021;4.9033,17.0006,.1588;3.7099,17.7242,.2228;3.723,19.1452,.1961;4.9502,19.8576,.1436;7.4035,16.9708,-.2085;6.1191,17.7172,-.1925;6.1602,19.1567,.0207;7.3811,19.8388,.0397;9.8436,17.0392,.0388;8.6316,17.7341,-.0046;8.6309,19.1314,.0195;9.8625,19.8345,.1037;12.2917,16.9878,-.249;11.056,17.7233,-.0048;11.0838,19.1265,.0821;12.3167,19.8435,.1194;14.7875,17.0291,.1538;13.5759,17.7367,-.233;13.5423,19.173,.0022;14.7525,19.8715,.0254;17.2271,17.0463,.2918;15.9964,17.7471,.191;16.0042,19.1648,.0389;17.2164,19.8393,.0237;19.689,17.0474,.1937;18.4591,17.7558,.2493;18.451,19.1618,.1612;19.675,19.8774,.1591;-.0839,16.3999,-1.5134;6.7146,17.2491,-1.4566;12.9844,17.3089,-1.502;1.4248,14.071,-1.4636;10.4572,15.1145,-1.3493;16.612,13.212,-1.3369;1.2911,9.9098,-1.3836;6.8708,8.9012,-1.4946;13.5375,9.9,-1.3927;4.1266,8.8237,-1.4514;10.4491,8.8155,-1.4432;17.7987,6.7647,-1.3563;-1.8641,2.5316,-1.3986;5.505,2.5396,-1.3694;14.1097,2.5403,-1.3309;1.2989,1.4771,-1.374;8.695,1.1717,-1.5534;16.6139,.4071,-1.4695;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.9964627</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.8389915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2895780</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35910.5305180</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.5039562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.6604950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7699624</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5786243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2283727</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5124136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8532945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1788613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3235884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4211563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1908378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8890267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1390386</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1261746</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7278177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0623270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1318181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6985719</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2129983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1423840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6787458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3564618</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1402195</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6761602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5634794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1448531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6732236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6534180</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1443234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6745059</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6900286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1449721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6741583</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6897639</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1451415</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6729094</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6867354</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1451293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6701279</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6747682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1447642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6696134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6736115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1447092</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6690874</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6706284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1445912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6690703</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6712347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1446285</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.669267</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.333439821769e-1 1.423137659138e-1 1.858891352099e-2 1.829272968862e-1 -1.745777798113e-1 -7.283763457952e-2 -1.618247929342e-1 1.250840415874e-1 -1.746186741683e-1 -2.049887533144e-2 -1.428596263100e-2 -1.141658012313e-2 1.625995784802e-2 1.137440184161e-1 4.375357260213e-2 6.621267227597e-2 2.202640455249e-1 -1.279952611751e-1 2.544774131818e-2 -1.671348240245e-1 5.750593068415e-3 -1.710833264378e-3 -1.725850803683e-3 -5.197171984227e-3 8.081163407050e-2 3.216764615857e-2 3.033855768998e-2 -1.227527726436e-1 -5.413195538844e-2 -6.328503111864e-2 1.122717589436e-1 2.273558700707e-3 -1.100802875478e-1 5.765381823135e-3 -1.009403868607e-1 -8.751815258067e-2 -6.272280987760e-2 -8.827133740173e-2 -7.800647091561e-2 -4.468530454459e-2 6.760725403115e-2 1.027802076078e-2 2.431207128264e-3 -6.156284123873e-2 -7.087082926644e-2 -1.298073363664e-1 1.989290210142e-1 -3.373061718539e-2 -1.313602365871e-1 -1.437484040773e-2 
-2.982244298171e-2 2.361232092778e-2 -3.481211560655e-2 5.582138621858e-2 1.425544801481e-1 -3.197450140154e-2 -2.382867120620e-1 -3.206417302985e-2 1.114554659675e-1 3.085858880542e-3 3.466875424991e-2 -8.600960963588e-2 -4.021908487642e-3 4.401905541086e-2 1.159260899537e-2 -1.495220310823e-2 -2.361054176402e-2 -3.056902825453e-2 -4.768284574280e-2 1.288329630055e-1 1.328946253146e-1 3.617470505514e-3 1.651954794820e-1 -8.979156226529e-2 -3.806178410243e-2 -7.152593676774e-2 7.584320307536e-2 5.095602392986e-2 1.037133211702e-1 4.231919261463e-2 -2.181982860071e-2 -1.532244631927e-1 1.944734050568e-2 -1.084171818673e-1 4.092987721917e-2 -4.251525864442e-2 -4.101776384648e-2 -1.057174686539e-1 8.024934803169e-2 -5.694550149181e-2 4.204296332111e-2 -1.126191818576e-1 -1.358857067597e-1 1.036407732954e-1 -2.974591029247e-2 -1.012742829409e-1 -1.404225530479e-1 -4.878440347806e-3 -5.155109200153e-2 1.243869918861e-1 -1.543009016583e-1 -4.644550586131e-2 -6.971204307886e-2 1.106380548724e-1 -9.433042687961e-2 
1.176114146467e-1 6.271715994677e-2 -8.921536245573e-2 -9.179743104133e-2 4.053858809309e-3 3.167109701107e-2 -4.112073281647e-2 -1.110169465665e-1 3.054100079911e-2 2.095222248462e-2 6.946512265439e-2 1.348976787969e-1 3.397840904362e-2 -1.615244460257e-1 8.430828384345e-2 9.303091896298e-2 3.940676727285e-2 8.449906813009e-2 2.120811836405e-2 -5.736465618527e-2 7.258236062744e-2 -5.271840253765e-2 2.605279156771e-1 5.309090545734e-2 -4.889577435322e-2 4.924478837801e-2 1.912100435914e-1 1.173181962731e-2 1.983888338190e-1 6.935133793970e-2 3.135038934506e-2 2.606987826340e-2 1.906547425885e-2 -2.039863156470e-2 4.865528416756e-2 -6.973823850580e-2 9.047383806800e-3 -9.207335742519e-2 -1.321140321429e-2 9.629581795139e-3 9.286969186764e-2 5.560260446179e-2 4.517543333028e-2 -4.082990634693e-2 1.442269354914e-2 -4.289173585711e-2 9.769747379047e-2 7.319791747105e-3 -3.877891686386e-3 -1.798297028452e-1 -1.451918331535e-2 7.504507752102e-2 1.006263913411e-1 7.515135844226e-2 -5.255010364247e-2 
-6.842703431771e-2 5.728165202601e-2 2.646185123405e-2 1.346372480236e-1 -7.369486979438e-2 -8.249553891437e-3 -1.385950058247e-1 1.276393557082e-1 -1.572608106660e-1 -2.053390534979e-3 1.021252427288e-1 -5.308110776800e-2 9.683934977706e-2 5.989216015285e-2 -1.158790147122e-1 -4.587918834488e-2 5.227490201268e-2 7.477589757786e-3 1.238447498153e-2 -9.397018235389e-3 -1.126667127130e-1 1.407052565456e-1 9.095659438857e-2 1.449284626315e-1 -6.859157817792e-2 8.241584290552e-2 -1.526789296511e-1 -3.402478960898e-2 8.429586646693e-2 5.860060005431e-3 -1.323840327062e-1 6.470636411142e-2 -3.601836515212e-2 3.467139193371e-2 2.363064941578e-2 5.391151279349e-2 -8.310394730228e-2 9.040209940720e-2 2.958730065973e-2 -1.769348429542e-2 6.254541980237e-2 5.450544526915e-3 2.360448886603e-3 7.608563012949e-2 2.339277408713e-2 4.053944443250e-2 7.805906624425e-2 4.855503301801e-2 -5.230149388819e-2 -4.334574739129e-2 8.753110047686e-2 1.120699213961e-1 1.454892286365e-2 -1.097714828462e-1 -1.851608417962e-1 
-3.694465470009e-2 6.566865300201e-2 8.746089707823e-2 -6.012773927819e-3 9.526521869124e-2 3.134172053152e-2 1.242679404530e-2 1.557158954796e-1 -2.553164140235e-1 3.107289400654e-2 -1.134642212371e-1 6.394935177302e-2 -3.316083038329e-2 8.245103125230e-2 -1.852294730527e-2 -1.458307321641e-1 1.477070149080e-2 -1.335061268565e-3 1.832095065172e-1 -1.323815074882e-2 -1.066902491228e-1 -1.048584572047e-1 -6.179859533502e-2 -5.934036519671e-2 -3.227661603094e-2 7.372616616572e-2 1.964536405724e-2 -8.051413617689e-2 2.083057085222e-2 -2.627568782493e-2 -2.145043680226e-1 1.228377596713e-1 1.970443245734e-2 -9.982492314565e-2 4.455506033119e-2 -5.769735031314e-3 3.212244295879e-3 1.881637931569e-1 -4.243474347258e-2 -7.700115514117e-2 5.035107237589e-2 1.641596912071e-1 -1.070897355642e-1 -1.728395356361e-2 -1.763412494104e-1 -1.295283859552e-2 -1.020729504449e-2 -6.689249611120e-2 3.367296228563e-2 9.665318515363e-2 1.869665252776e-1 -2.236704952613e-2 -1.840627331977e-2 -1.897911384761e-1 -6.125318414216e-2 
-1.489617348132e-1 1.405576822188e-1 1.218248085208e-1 3.938539472886e-2 2.888012115924e-2 -3.048816711232e-2 -5.237784086344e-2 1.988909279457e-3 -1.698688408978e-2 -4.306167266154e-2 -2.517268595591e-1 -1.233690977461e-1 -1.564393529711e-1 3.578523876054e-2 -2.218391200220e-2 -2.442526146647e-2 1.404740083729e-1 -7.828962358071e-2 -4.195318030541e-2 -6.829640188689e-2 -1.513441338545e-1 -7.665486424709e-2 -9.501850063517e-3 -6.032260491800e-2 4.853279608508e-3 -9.411558640620e-2 -1.095910052061e-2 2.430077435619e-1 -6.641687223472e-2 1.258218605805e-1 2.751516241720e-1 -9.990120821070e-2 -3.855982112466e-2 -1.401314584051e-1 4.396014425608e-2 -1.419776070972e-1 2.480529251454e-2 -5.394461739156e-2 8.019490238341e-2 -2.479515776458e-1 3.020870381645e-1 -3.609114537794e-2 3.950392406143e-2 -1.453827253581e-2 -2.849698341299e-2 -2.539109670833e-1 -5.490012248072e-2 -2.848003383324e-2 4.903906684521e-2 -1.394172350760e-1 7.605731039882e-2 -2.192753476626e-2 1.717936666033e-1 6.687457132921e-2 5.324732364297e-2 
-1.476454635831e-2 5.255239721842e-2 4.118916296398e-2 4.804196905203e-2 -1.166423524042e-1 -7.605236446303e-2 -3.832257505800e-2 -6.193039455193e-3 -3.356908911007e-2 -5.243387989785e-2 -8.611931393424e-2 2.544773557642e-1 4.127408095960e-2 4.370896117576e-2 1.271670382080e-1 -1.773681231821e-2 -7.075526268916e-2 1.105626326750e-1 -6.550318417136e-2 -3.811047002880e-1 6.440614708218e-3 3.822210164036e-2 -1.704563383973e-2 -1.928805834365e-1 -9.124994197496e-3 1.036311167804e-1 6.556788823441e-2 -1.213794853958e-1 5.171211539801e-2 -5.517193772956e-2 -9.267410599458e-2 -3.231007326415e-2 -1.247093923577e-1 1.606304001423e-1 1.918469420129e-2 1.361713970554e-1 8.193915126845e-4 1.127488126170e-1 -1.655728795917e-1 -2.010997970191e-2 6.875708109376e-2 2.306329237775e-1 -3.726216081994e-2 -6.103957734581e-2 -7.845144625479e-2 3.149711662717e-2 -2.927154633777e-2 -8.601746068508e-2 -1.194790550496e-2 -1.120841697200e-1 2.315921012811e-2 1.072220839910e-1 1.616358643679e-2 -1.228810233610e-1 -1.669328997094e-1 
1.987908787212e-2 -4.057437849687e-2 -1.134786363400e-1 4.321175290989e-2 -1.374151690084e-1 -1.038835553347e-1 -1.152457617618e-2 3.581546018488e-1 -6.019153935271e-2 4.679296406501e-2 -7.929638835326e-3 1.107019019782e-1 3.584578661585e-2 2.468309118296e-1 -9.542170029112e-2 1.744266402719e-2 -1.243719356063e-1 1.011131834710e-1 3.192100956660e-2 5.366657226477e-2 -6.587649817856e-2 1.858864937170e-1 -1.989161381110e-1 7.461808446957e-2 3.211746743687e-2 -3.509620381900e-2 5.266686803732e-2 -1.531890065324e-1 3.874131840956e-3 1.939854224645e-2 -6.082983661071e-2 -1.330717305588e-1 1.685041957501e-1 1.268527595315e-2 -4.325719854101e-2 6.444545044677e-2 3.363490559483e-2 8.992049409967e-2 -1.373100712484e-2 -1.532855075785e-1 7.037146247541e-2 -8.126650725010e-2 -4.522501323580e-2 -1.221197543216e-1 -1.419080855080e-2 8.932102160858e-3 1.926451047225e-1 -1.226100304004e-1 -4.251516508264e-2 2.432805626654e-2 1.627427622268e-2 -9.903020129278e-3 -2.938139672495e-2 1.853876073331e-3 -1.753980186918e-1 
-7.581910208010e-3 -7.120772896241e-2 1.084498446727e-1 -1.788383460331e-1 -6.139553769489e-4 7.391096850665e-2 -3.047805563840e-3 1.143321959129e-1 6.793141433273e-2 9.146143601906e-2 -1.671000013029e-1 3.307175147527e-3 -6.577408280953e-2 -5.821009057183e-2 1.035867899570e-2 1.265811725632e-1 -5.430013682328e-2 6.449387830713e-2 -1.626497438129e-1 -1.308424209765e-2 -6.704217093764e-3 2.331529828382e-1 -4.931946949187e-2 1.802177972656e-2 -1.163956181292e-1 4.635164586640e-2 2.623535051225e-3 -9.343141101236e-2 -3.926703339405e-2 8.580235401794e-2 -3.917712858367e-2 -3.968635017156e-2 4.843151138954e-3 3.257219054280e-2 -4.988083376090e-2 4.253740343000e-2 -7.158439038425e-3 4.468519801483e-2 -5.247293828241e-2 1.412594621118e-1 2.302728819517e-2 9.039271920456e-2 -1.055785561031e-1 3.229895603514e-3 -3.611814627714e-2 1.048471163736e-1 4.417725142711e-2 -2.558264578506e-1 2.324744749925e-1 1.296355983087e-1 9.111578442649e-2 3.992221110786e-3 -1.144387651579e-1 5.550789302326e-2 -1.162262483003e-1 
4.493440992001e-2 5.345219608170e-2 1.866830195832e-2 -1.012002975624e-1 -1.099304059132e-1 -4.319250106561e-2 3.793845577741e-2 -5.719841184266e-3 -5.392666930688e-2 -1.462816394995e-1 4.646699432792e-2 -6.373750495816e-2 3.179717365155e-2 -4.763869493397e-2 2.518032200779e-1 8.232045809511e-2 -8.152370215527e-2 -2.914400808511e-3 2.508204810086e-2 2.281572702427e-2 9.263929053551e-2 5.939827154094e-2 6.283185198360e-2 -2.548303966511e-2 5.803087520381e-2 -3.165967120725e-2 -7.192048307333e-2 9.213473106724e-2 2.599942491726e-2 2.169945143239e-1 -1.350285530819e-1 1.017302151118e-1 -1.254440954744e-2 -1.647273073718e-1 1.126916897116e-1 3.982175314147e-2 -5.188825949565e-2 6.735376747449e-2 -9.753742620936e-2 1.174984703594e-2 6.471427921956e-2 -1.340004447089e-1 -2.417814795783e-1 7.173294740464e-2 -1.659128055588e-1 -7.046919515751e-2 7.890523085299e-2 2.115316617189e-1 5.206544191184e-2 6.196879881857e-2 -3.693235016413e-2 8.554949768959e-2 6.979264435179e-2 -4.622705528596e-2 1.767455982711e-1 
1.103864190544e-1 -6.999716072290e-2 8.787799404036e-2 1.684364934681e-1 -1.838401756666e-1 7.403974745725e-2 2.624108342325e-1 -7.176271688773e-2 -4.060532556668e-2 -1.935245997151e-1 1.015396255325e-1 -9.285454282141e-3 1.279306080093e-1 -9.034095467400e-2 3.537230095584e-2 4.722112746558e-2 -3.888254822402e-2 4.268166972961e-2 2.041969803858e-2 -7.422933865170e-2 8.638382237991e-2 -9.910960754971e-2 1.230219822691e-2 5.906026031841e-2 1.026867310644e-1 4.890515939260e-2 9.481726320294e-2 -2.664321991586e-2 1.276489936867e-2 -6.529386045663e-2 -6.249794014174e-3 1.934624412380e-2 2.980096568915e-2 1.978512071083e-2 -9.358031246521e-3 7.280005290522e-2 -4.070892526298e-2 -8.941732417503e-2 -4.760301500003e-2 -3.599326187026e-2 -1.468486527810e-2 -9.080134500893e-2 -3.447562004097e-2 -6.375606069244e-2 4.285161191141e-1 2.512200147458e-1 1.308090373574e-3 1.557732501043e-2 -4.042057546186e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.418205634045e-2 6.944325396608e-2 -9.630039427944e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.285161191141e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.900419210400e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.285161191141e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017606219123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909911775821e-1 5.107781147781e-1 4.592691485875e-1 7.612706971819e-1 4.523698150083e-1 5.093990717330e-1 1.789077817470e-1 4.903449344816e-1 4.968689909441e-2 3.424261435597e-2 4.209456868789e-3 3.030643883587e-2 4.583006886818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018297197778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940883576959e-1 5.089962396045e-1 4.631415412204e-1 7.611920937250e-1 4.544171513562e-1 4.803923539044e-1 1.820447603207e-1 5.117895379631e-1 4.599502416473e-2 2.691358578462e-2 4.848637023995e-3 3.534667788166e-2 4.913123713259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984260132128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844423814588e-1 5.897210462337e-1 3.856213126866e-1 5.860294594828e-1 3.846739951756e-1 5.487844922986e-1 2.984166955904e-1 5.180731443216e-1 5.120744621987e-2 6.240803200804e-2 5.949877729723e-2 5.973079609295e-2 5.565255326218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036202024591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.071155467369e-1 5.030178854823e-1 4.589083534541e-1 7.719427693275e-1 4.831014483592e-1 5.082518564132e-1 1.798540457508e-1 4.639042024817e-1 4.962026030074e-2 3.125904138865e-2 8.317355039499e-3 2.547904620860e-2 4.543021364752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010009470484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926104928380e-1 5.113404561279e-1 4.511749633487e-1 7.562876537367e-1 4.564208648167e-1 5.103033373944e-1 1.814125727240e-1 4.888076240964e-1 4.823768883957e-2 3.310655324161e-2 4.831494723889e-3 2.867728538805e-2 4.679848320815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986811073659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947238989919e-1 5.849367763442e-1 3.902930297016e-1 5.935593462980e-1 3.933124134188e-1 5.014734658329e-1 2.881179325194e-1 5.583799231240e-1 5.631741710696e-2 5.708193607751e-2 5.819977713076e-2 6.088492290982e-2 4.953023420349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979166982144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908803665767e-1 5.879101559803e-1 3.938585978221e-1 5.782078625511e-1 3.830201125506e-1 5.087629474293e-1 2.881260096462e-1 5.654780909398e-1 5.308247159503e-2 5.093088578984e-2 6.532774149339e-2 6.426732694157e-2 4.931441282789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020127035593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859621730174e-1 5.128440282258e-1 4.560784486653e-1 7.676389015679e-1 4.609325001793e-1 5.014498930870e-1 1.853477695264e-1 4.867352969081e-1 4.785356938442e-2 3.236348772990e-2 5.555537160610e-3 2.972053354153e-2 4.764489659897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990556307688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748976978595e-1 5.200596836487e-1 4.508643582166e-1 7.555183447381e-1 4.298759337963e-1 5.032956889769e-1 1.778407426925e-1 5.141033247107e-1 4.793645326452e-2 3.243395317665e-2 2.428582600336e-3 3.439846306624e-2 4.690308094067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996552843018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733656708094e-1 5.216780003037e-1 4.391880868241e-1 7.483806735469e-1 4.507180823061e-1 5.070618963442e-1 1.824674560821e-1 5.060206835087e-1 4.670879691986e-2 3.420239754781e-2 3.080907493187e-3 3.500852369443e-2 4.867166763779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002762496916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894812240075e-1 5.151832883071e-1 4.337260674854e-1 7.372788065096e-1 4.728886590637e-1 5.156441387304e-1 1.849511986934e-1 4.871666380360e-1 4.657043582498e-2 3.525692138935e-2 6.135944427521e-3 2.917425458426e-2 4.930491985716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976088305334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924119119275e-1 5.859769623153e-1 3.907054270690e-1 5.775478780348e-1 3.879486253566e-1 5.506594549286e-1 2.886780208892e-1 5.262008872440e-1 4.948474462363e-2 5.855317825504e-2 6.470336936935e-2 5.126401618517e-2 5.195382913623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016028960211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037829251750e-1 5.138458401453e-1 4.568653525849e-1 7.477668179482e-1 4.710879567401e-1 5.049562702131e-1 1.680044354052e-1 4.893871316728e-1 4.704468143839e-2 3.266042825453e-2 5.258120575123e-3 2.761708326512e-2 4.775191679359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017449459216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942325696017e-1 5.092555015690e-1 4.592070812692e-1 7.514898173605e-1 4.529771637787e-1 4.825401435840e-1 1.879159027171e-1 5.169718739882e-1 4.515784791604e-2 2.598709405107e-2 4.735275712459e-3 3.614859037384e-2 5.083059729405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984511443675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866147298245e-1 5.895537669693e-1 3.825247915165e-1 5.869053543247e-1 3.819021820449e-1 5.498243307343e-1 3.001479906611e-1 5.175065774336e-1 5.168272819219e-2 6.265152069230e-2 5.840640786556e-2 6.047760028731e-2 5.631346312824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.031247008214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036587495210e-1 5.014171158187e-1 4.396046370504e-1 7.571534796824e-1 4.702264919164e-1 5.127204513364e-1 1.972380160278e-1 4.831082310391e-1 4.852162761184e-2 3.456095372881e-2 7.378759353033e-3 2.710227233810e-2 4.855622279024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006968830225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023156181686e-1 5.146430365336e-1 4.530095949721e-1 7.378068423966e-1 4.786178511558e-1 5.052003600210e-1 1.727259802987e-1 4.828847847675e-1 4.563921776668e-2 3.289934969709e-2 7.192812931432e-3 2.649082137532e-2 4.754256014031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999285233538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.444950922898e-1 6.140342552013e-1 3.872273993873e-1 5.600300699294e-1 3.707061678035e-1 5.119385775551e-1 3.336384743684e-1 5.427438753280e-1 5.413831037261e-2 7.466438649002e-2 7.989389130823e-2 8.000402030459e-2 4.577071320022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.946677791239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.653758909945e-1 5.596144697645e-1 4.737086684788e-1 6.108828661972e-1 4.287392747400e-1 4.913559094836e-1 2.000940863236e-1 5.325223938963e-1 4.802937976819e-2 2.633066543927e-2 2.449435127061e-2 4.050278092095e-2 4.502705396121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005324744977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812103368331e-1 5.142389665998e-1 4.433356419095e-1 7.583271340639e-1 4.438653161802e-1 5.089204885165e-1 1.882127316945e-1 5.022355931101e-1 4.866174867103e-2 3.305206221146e-2 4.492779648344e-3 3.112226292414e-2 4.764968261495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994236722556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759798005921e-1 5.202688838040e-1 4.484394154754e-1 7.552703351541e-1 4.407311846265e-1 5.059567562602e-1 1.748345795493e-1 5.077915613920e-1 4.792064824467e-2 3.205316302766e-2 1.988315196244e-3 3.594216028703e-2 4.705991894694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001406237746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786299501710e-1 5.169967029628e-1 4.414629838347e-1 7.574397714109e-1 4.486399589872e-1 4.997744299682e-1 1.839434392103e-1 5.091252065798e-1 4.546790371258e-2 3.219314892409e-2 2.729041222808e-3 3.488142293860e-2 5.012227782264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987593996740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754000955828e-1 5.224597835527e-1 4.397828365001e-1 7.362177543200e-1 4.465051553451e-1 5.080875325732e-1 1.806101771371e-1 5.114028889329e-1 4.587296296126e-2 3.456372087024e-2 2.363841529435e-3 3.563134628480e-2 4.869590115088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014817498220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926998842359e-1 5.096332120456e-1 4.401750800186e-1 7.626919160162e-1 4.695679634025e-1 5.116402115650e-1 1.824542160250e-1 4.851516630539e-1 4.722420435104e-2 3.251213166763e-2 5.645911824567e-3 2.752262802077e-2 4.789847599364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015362843411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967191838140e-1 5.080737699246e-1 4.467506466569e-1 7.515359214594e-1 4.650781435916e-1 5.061827196372e-1 1.860455780213e-1 4.914871909546e-1 4.768659177739e-2 3.455878622221e-2 5.489259231525e-3 2.806887138963e-2 4.768618073051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023768005424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931188342990e-1 5.087388288946e-1 4.652500693857e-1 7.699252766584e-1 4.519043652606e-1 4.775105910566e-1 1.809348380587e-1 5.139800248630e-1 4.622111625354e-2 2.626853074435e-2 4.601512413825e-3 3.574169441661e-2 4.957232311947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983939039467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907615109926e-1 5.880976214216e-1 3.883051293919e-1 5.795965655280e-1 4.014193740355e-1 5.461790082732e-1 2.905847710548e-1 5.164590104189e-1 4.959432974808e-2 6.120168243757e-2 6.151410884221e-2 5.646549729495e-2 5.376043002758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977328130594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855107081130e-1 5.929450352687e-1 3.832397071176e-1 5.839830522460e-1 3.848207748017e-1 5.537618126917e-1 2.810319444310e-1 5.308524799555e-1 5.074681188588e-2 5.869265010519e-2 6.080089921419e-2 5.821533374889e-2 5.272692101451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978427216297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892428459717e-1 5.859506763265e-1 3.780272022609e-1 5.888226284560e-1 3.941133899329e-1 5.517330319207e-1 2.910244807351e-1 5.195382385713e-1 5.004037634792e-2 6.074460897542e-2 6.195326933102e-2 5.358774513724e-2 5.364872233008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985696355628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923541108946e-1 5.849455087816e-1 3.971542067401e-1 5.754891009537e-1 3.865478191071e-1 5.393106361863e-1 3.020867384271e-1 5.214984977611e-1 5.132943738101e-2 6.106562311000e-2 6.360371475750e-2 5.755962412101e-2 5.275133740640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035934316951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066497747568e-1 5.054768315598e-1 4.770723744868e-1 7.697463981926e-1 4.725695037576e-1 4.700799050309e-1 1.756796070855e-1 4.976164630948e-1 4.672439064984e-2 2.644295250400e-2 8.494266592639e-3 3.047825192491e-2 4.890359731529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997191931898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729811847125e-1 5.198946549429e-1 4.436851708549e-1 7.509482033410e-1 4.482810190957e-1 5.001249651460e-1 1.853860019845e-1 5.067730142649e-1 4.679746099365e-2 3.457699249117e-2 2.058804328657e-3 3.737196784020e-2 4.831249190213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996047941339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767019148747e-1 5.188828108712e-1 4.488872599947e-1 7.528490296132e-1 4.323360207279e-1 5.045108305927e-1 1.793790599348e-1 5.150867886499e-1 4.771395405434e-2 3.429877361619e-2 2.270741737238e-3 3.565404772332e-2 4.747670894914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012307895001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897492206016e-1 5.123320812366e-1 4.458842098194e-1 7.466917214466e-1 4.711819315742e-1 5.137620865393e-1 1.902640508283e-1 4.779963807323e-1 4.972151789021e-2 3.491906561329e-2 6.213870810734e-3 2.811157882328e-2 4.548017908556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012155603707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881920366227e-1 5.129470769381e-1 4.472441261111e-1 7.570390309636e-1 4.661480328923e-1 5.139561157868e-1 1.853619318659e-1 4.781617118793e-1 5.004798192726e-2 3.408478592003e-2 5.599301681798e-3 2.799191198759e-2 4.538155913013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973725120375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911733621642e-1 5.879924235967e-1 3.803642440206e-1 5.785233837359e-1 3.887135321390e-1 5.530020540382e-1 2.880345796542e-1 5.277045574044e-1 5.006116576701e-2 5.962873472788e-2 6.496171284768e-2 5.180825838200e-2 5.175711189677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997900597617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780997479283e-1 5.175020306686e-1 4.531224776479e-1 7.534320005771e-1 4.421551902605e-1 5.059192187089e-1 1.827777524727e-1 4.987728652083e-1 4.913066540643e-2 3.697843745912e-2 2.554385764030e-3 3.232062459790e-2 4.513520091728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999443432428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788426852719e-1 5.168131913911e-1 4.445132730095e-1 7.647982731073e-1 4.473460049370e-1 5.016507363485e-1 1.763659005937e-1 5.052734018318e-1 4.685302564221e-2 3.304848951240e-2 2.431594082481e-3 3.414974565053e-2 4.735711104917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996938290262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753413884832e-1 5.200766600750e-1 4.383727127256e-1 7.536734023751e-1 4.488170717574e-1 5.102377288026e-1 1.766200570995e-1 5.074539101565e-1 4.697720529033e-2 3.543243670219e-2 1.694892903853e-3 3.405832890522e-2 4.818249498571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998020087502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815072281337e-1 5.165027777467e-1 4.493700741115e-1 7.627726368775e-1 4.390420519183e-1 5.042395434640e-1 1.740606613827e-1 5.066491275642e-1 4.811416338946e-2 3.521017686538e-2 1.921055617223e-3 3.210658942625e-2 4.652400100513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995976575208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820816831328e-1 5.175303988167e-1 4.473450445413e-1 7.565279566384e-1 4.448427264666e-1 5.026312217056e-1 1.704309586664e-1 5.081028602344e-1 4.682854082304e-2 3.635839030818e-2 1.789682432498e-3 3.374214669412e-2 4.776496474767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996918188501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813673398511e-1 5.164062390579e-1 4.453913301974e-1 7.635860842400e-1 4.456446990730e-1 5.110296611717e-1 1.696562907750e-1 5.001972321542e-1 4.848334497777e-2 3.500445058981e-2 1.808538290992e-3 3.256892422917e-2 4.577405389337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994310042767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828681571417e-1 5.172301895374e-1 4.425701447370e-1 7.570474330616e-1 4.488840762482e-1 5.137038907297e-1 1.680060879014e-1 4.990428752815e-1 4.891534087061e-2 3.633848353825e-2 1.614967209721e-3 3.236972171712e-2 4.571867479312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991778761437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780435752199e-1 5.180126102778e-1 4.471173689680e-1 7.440399959083e-1 4.416712921075e-1 5.090345296811e-1 1.870904090992e-1 5.008385201077e-1 4.928650392114e-2 3.578859764990e-2 2.575958916311e-3 3.228952101167e-2 4.598987856816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010495311794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913865717972e-1 5.114012812661e-1 4.694542318527e-1 7.486821336508e-1 4.400772742908e-1 4.772140662452e-1 1.870096404661e-1 5.225363733911e-1 4.641510819108e-2 2.602886653642e-2 5.995362249698e-3 3.559368665513e-2 4.870071520113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999754418265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767296755417e-1 5.181803017840e-1 4.447582127094e-1 7.635850189222e-1 4.454317740018e-1 5.040509544951e-1 1.760829827221e-1 5.057437091713e-1 4.728376935232e-2 3.361824683002e-2 1.853974978612e-3 3.487373186625e-2 4.756206589064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994952193482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783235077839e-1 5.189918035870e-1 4.490410861475e-1 7.499412238113e-1 4.449501547906e-1 5.002986773812e-1 1.815302068897e-1 5.079443130989e-1 4.712183989691e-2 3.292355098489e-2 3.304827480277e-3 3.318136890765e-2 4.739963272246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016427296125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982986913672e-1 5.057875703047e-1 4.876773247029e-1 7.500239848652e-1 4.469793370458e-1 4.583304795699e-1 1.919297191870e-1 5.160884838286e-1 4.548462098781e-2 2.549421065560e-2 7.441547351580e-3 3.490768164074e-2 4.798364461745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989404653029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764752193620e-1 5.194263608217e-1 4.416688476964e-1 7.505836540098e-1 4.402216604321e-1 5.108984497121e-1 1.785720560112e-1 5.058822857045e-1 4.803023369431e-2 3.594120595513e-2 2.857717154337e-3 3.247747909236e-2 4.636948338295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993039114069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778023338583e-1 5.199942339180e-1 4.435549584205e-1 7.518993198944e-1 4.434874134127e-1 5.049615758388e-1 1.773937228288e-1 5.102302212198e-1 4.751545611127e-2 3.248210265304e-2 2.445353153662e-3 3.341006560847e-2 4.786235715191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996185181387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752805288327e-1 5.204799562153e-1 4.495002804375e-1 7.513466383342e-1 4.412691567606e-1 5.018635088159e-1 1.780240313621e-1 5.107945861285e-1 4.730127441234e-2 3.256493142678e-2 2.381293610984e-3 3.770913440298e-2 4.766986064697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025966781216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033339069893e-1 5.012691493954e-1 4.722776497294e-1 7.799596325153e-1 4.515548548459e-1 4.708257413971e-1 1.758338413590e-1 5.094184315007e-1 4.582595381620e-2 2.661067762978e-2 5.737410444801e-3 3.515537549592e-2 4.816415609714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993020305587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788031571347e-1 5.182062638306e-1 4.394524218224e-1 7.562124316375e-1 4.439141280058e-1 5.117368301172e-1 1.757492304904e-1 5.065983621415e-1 4.717102737726e-2 3.447374300288e-2 1.713841399136e-3 3.181411630842e-2 4.717475231932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995627515485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779201518750e-1 5.177802777729e-1 4.392922532901e-1 7.611807738896e-1 4.425945212289e-1 5.084253358645e-1 1.775527621413e-1 5.089109617806e-1 4.743646507583e-2 3.264628086772e-2 2.067126187187e-3 3.238920261157e-2 4.743140290008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000408714186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808943852480e-1 5.171227991667e-1 4.521008338695e-1 7.518564187376e-1 4.445462923808e-1 5.033068423050e-1 1.751668074229e-1 5.066053048305e-1 4.810146446543e-2 3.419328612100e-2 2.367833044011e-3 3.724807616821e-2 4.689837042600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021317098152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005651389833e-1 5.049910924667e-1 4.749736843508e-1 7.609708339135e-1 4.511217899261e-1 4.701262991749e-1 1.845169064129e-1 5.130958108422e-1 4.540873315391e-2 2.574921232834e-2 6.188020157981e-3 3.518617619996e-2 4.842340024133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994586264059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791234740789e-1 5.189395868859e-1 4.483500118104e-1 7.511751948784e-1 4.453743433873e-1 5.064508257013e-1 1.755272206778e-1 5.043401819448e-1 4.826925915040e-2 3.508862379086e-2 2.683417472645e-3 3.261318339113e-2 4.665094088931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993592478172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801508738572e-1 5.179673752322e-1 4.427023920425e-1 7.582590549776e-1 4.424640405595e-1 5.053964630439e-1 1.724020694361e-1 5.117802585543e-1 4.671806158705e-2 3.263393093170e-2 1.843049209442e-3 3.307118773500e-2 4.820372100529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993255620221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777565507161e-1 5.193659637960e-1 4.472016101228e-1 7.527773118432e-1 4.430156751285e-1 5.018222506296e-1 1.777963400283e-1 5.089764786936e-1 4.749630053951e-2 3.316115504264e-2 2.877344547531e-3 3.383292184481e-2 4.717571728801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994817177218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762630763278e-1 5.185281429471e-1 4.507924374102e-1 7.496177652822e-1 4.430696136298e-1 5.028187706630e-1 1.853422935706e-1 5.015865879084e-1 4.881807645173e-2 3.604350600352e-2 3.128135613411e-3 3.308736557070e-2 4.572140583909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008666763815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889945848718e-1 5.121388253603e-1 4.600740739166e-1 7.623609707455e-1 4.416435363729e-1 4.803117167951e-1 1.806860033034e-1 5.207811991096e-1 4.630100801723e-2 2.662931943284e-2 5.173454968625e-3 3.472607895353e-2 4.884599196742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997344830566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771397822328e-1 5.187577070056e-1 4.449321718109e-1 7.536846122261e-1 4.478254136348e-1 5.082939243175e-1 1.780943863370e-1 5.033929267668e-1 4.804092322958e-2 3.391702052569e-2 2.568874766054e-3 3.422132098221e-2 4.647576673094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995175847073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795505182398e-1 5.182672991893e-1 4.439658753232e-1 7.608514662007e-1 4.461706611596e-1 5.095342469149e-1 1.715861694156e-1 5.023512036803e-1 4.834333670377e-2 3.406560688278e-2 1.744931352851e-3 3.227433795792e-2 4.647019405225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002092403119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750340792092e-1 5.200239282390e-1 4.446471812628e-1 7.611031588125e-1 4.464902034592e-1 5.013378355045e-1 1.793820556379e-1 5.061161801166e-1 4.686517957755e-2 3.713388621490e-2 2.082734791355e-3 3.376644853092e-2 4.810953176290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000377671818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826867625930e-1 5.161417509615e-1 4.467458331603e-1 7.580246309194e-1 4.506944965285e-1 4.991349074138e-1 1.741334040197e-1 5.058179549573e-1 4.659287818561e-2 3.381908420587e-2 2.322164000137e-3 3.639222167516e-2 4.787158319756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995689402673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750911247420e-1 5.199279697011e-1 4.429018907711e-1 7.520321371112e-1 4.391478849891e-1 5.098836333199e-1 1.808933936589e-1 5.081161488303e-1 4.843543734280e-2 3.439167324132e-2 2.295462254118e-3 3.581882291773e-2 4.675382379288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010722477989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939641867555e-1 5.098172007082e-1 4.353672396414e-1 7.511374062060e-1 4.712456064197e-1 5.162953539111e-1 1.883876336847e-1 4.823624943849e-1 4.790325386647e-2 3.436672609618e-2 5.836849959393e-3 2.685569099049e-2 4.718283536544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984622116199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897843760138e-1 5.865157649003e-1 3.859087145205e-1 5.776151816173e-1 3.976794200461e-1 5.501799632347e-1 2.970735294128e-1 5.174359731832e-1 5.043421475189e-2 6.096308520981e-2 6.447416678314e-2 5.364234742082e-2 5.291537910495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014074235385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903367135899e-1 5.120224140558e-1 4.670811838389e-1 7.607335344358e-1 4.443914652911e-1 4.777693900729e-1 1.801664305576e-1 5.166714555229e-1 4.629712746350e-2 2.596005082730e-2 4.980471290485e-3 3.884280197032e-2 4.882119646898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017309990091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914902389632e-1 5.109645161627e-1 4.737012899310e-1 7.642430429928e-1 4.357016925973e-1 4.726772031160e-1 1.788605573725e-1 5.246505194728e-1 4.638462747992e-2 2.618959106266e-2 4.622373914195e-3 3.874761031049e-2 4.907672671560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980362454250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903569567470e-1 5.863493681093e-1 3.873568014916e-1 5.860333718890e-1 3.871195700769e-1 5.467010587108e-1 2.935310034315e-1 5.216556341268e-1 5.107280639783e-2 5.986993019378e-2 6.125647354096e-2 5.517262461583e-2 5.388685491854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015088466945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945605156396e-1 5.089342301870e-1 4.387100003943e-1 7.601622808418e-1 4.705343882317e-1 5.130442129268e-1 1.853427982287e-1 4.831295116200e-1 4.767456735726e-2 3.321136599094e-2 5.260966136849e-3 2.739812988405e-2 4.712549950582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010475304566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906302819555e-1 5.096230942181e-1 4.561350546800e-1 7.613399042811e-1 4.419155359362e-1 5.059885405076e-1 1.826361395543e-1 4.994703502380e-1 4.909774365706e-2 3.252276759494e-2 5.174244605199e-3 2.934331112913e-2 4.659833620855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996024367255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760631302806e-1 5.199492962963e-1 4.349451784342e-1 7.545291679884e-1 4.539433518064e-1 5.092313354525e-1 1.761489194784e-1 5.062504548788e-1 4.635882808302e-2 3.409570030281e-2 2.223367616397e-3 3.347176996111e-2 4.881386667609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995140207528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754154017927e-1 5.193167913038e-1 4.366786471479e-1 7.578364089194e-1 4.527033979835e-1 5.071386354052e-1 1.762255401260e-1 5.058001258691e-1 4.578881694444e-2 3.368571499586e-2 2.509174902014e-3 3.327539151338e-2 4.876616062438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016373717720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961602654154e-1 5.090176941414e-1 4.643000567590e-1 7.580186693801e-1 4.445474490217e-1 5.086313582827e-1 1.802391740238e-1 4.917893325625e-1 5.020699963748e-2 3.430465349789e-2 4.424897731063e-3 2.872345718347e-2 4.600971008384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033978070024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024614159584e-1 5.121439100747e-1 4.696939605164e-1 7.624957616001e-1 4.975867910485e-1 5.009716095467e-1 1.717928580085e-1 4.548809950889e-1 4.983932695088e-2 3.082811019719e-2 1.058820492996e-2 2.470303085317e-2 4.599209525038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981763101830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872695812088e-1 5.896180809608e-1 3.846930389468e-1 5.698068605775e-1 4.014029180792e-1 5.217454286855e-1 2.906541669646e-1 5.543327477832e-1 5.385005876634e-2 5.290974784549e-2 6.294283182039e-2 6.321907348637e-2 4.931856670452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990178568234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969326699468e-1 5.852508333394e-1 3.945529822303e-1 5.823128177427e-1 4.001543436048e-1 5.098796158719e-1 2.919074249802e-1 5.475814789133e-1 5.595468606133e-2 5.683511469371e-2 5.921189042060e-2 6.145024636368e-2 4.815446406561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024355161548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967631830512e-1 5.087218906829e-1 4.641525967242e-1 7.522564548218e-1 4.616729987111e-1 5.038663555722e-1 1.858023615242e-1 4.857520658061e-1 4.952599875689e-2 3.431468553297e-2 5.167719279572e-3 2.953137575553e-2 4.682747532938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986579726665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938773266490e-1 5.852202992548e-1 3.908349325789e-1 5.950976394723e-1 3.759094585865e-1 5.439125017277e-1 2.937183569771e-1 5.269421517269e-1 5.271031422018e-2 5.779082088323e-2 5.585394879705e-2 5.961217761472e-2 5.509979817681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967010592313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848925334835e-1 5.941792691191e-1 3.807469108417e-1 5.509875096492e-1 4.069006971927e-1 5.518925564577e-1 2.959030300682e-1 5.207145999302e-1 4.713794890309e-2 6.198440353096e-2 6.782163972464e-2 5.088497038195e-2 5.296452303037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022268655211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974030794755e-1 5.061202878777e-1 4.673610796674e-1 7.668635403368e-1 4.528264567294e-1 4.756937484975e-1 1.826111687909e-1 5.100561692004e-1 4.591273518135e-2 2.641482878596e-2 5.652978804531e-3 3.590999611723e-2 4.944258574665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992783538201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761289601968e-1 5.188728328315e-1 4.536681143598e-1 7.526318117842e-1 4.397500728378e-1 4.982834051028e-1 1.808495700973e-1 5.073275427734e-1 4.778462015403e-2 3.145086946005e-2 3.068623518118e-3 3.632493915925e-2 4.664217592614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975817050606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856489805086e-1 5.928128690617e-1 3.825320921594e-1 5.666320258856e-1 4.087310284218e-1 5.511115811641e-1 2.875008557513e-1 5.215665465718e-1 4.754770573139e-2 6.104936224308e-2 6.566929787931e-2 5.141803232268e-2 5.359667290525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992314874837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991513139678e-1 5.831877825157e-1 3.947859374977e-1 5.956433657909e-1 3.876969998194e-1 5.383375157045e-1 2.902286530148e-1 5.225592672685e-1 5.120219120826e-2 5.846876017057e-2 5.831231639402e-2 5.803355234685e-2 5.470721913832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018468073821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001821911521e-1 5.046934257944e-1 4.900830252232e-1 7.561854509870e-1 4.481724540881e-1 4.534283121970e-1 1.892560620229e-1 5.158525766596e-1 4.508619873144e-2 2.478038899642e-2 7.282118333738e-3 3.546243201921e-2 4.800343761561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995715481988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835409915453e-1 5.165706871919e-1 4.492670883069e-1 7.543022921414e-1 4.463511155353e-1 4.987760405003e-1 1.775529494213e-1 5.059381640076e-1 4.697765897568e-2 3.231396549653e-2 3.088849744866e-3 3.378798934302e-2 4.724768977767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976409842754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858127572208e-1 5.913979682116e-1 3.868875925427e-1 5.743255830127e-1 3.907548217857e-1 5.495995750849e-1 2.932547302192e-1 5.237345943984e-1 4.929432332010e-2 5.975092527983e-2 6.475115612321e-2 5.384779680500e-2 5.299801874942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028469303705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003909238066e-1 5.094638837074e-1 4.414577411264e-1 7.670007835895e-1 5.062159565340e-1 5.154426753010e-1 1.768923783590e-1 4.517836782251e-1 4.891519209935e-2 3.176505087924e-2 9.538391474097e-3 2.350597603000e-2 4.609667257340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994041126169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775060301872e-1 5.181644391693e-1 4.547027733028e-1 7.423304371895e-1 4.392779530014e-1 5.064834688061e-1 1.895157289996e-1 4.995465203184e-1 4.971321997884e-2 3.583536153271e-2 3.357039634604e-3 3.255576971699e-2 4.505238433151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989431451757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756655946167e-1 5.202532547606e-1 4.468118143027e-1 7.509153185074e-1 4.423627338700e-1 5.045332458145e-1 1.784298635621e-1 5.065820999821e-1 4.772283855302e-2 3.314489416793e-2 2.935755817423e-3 3.341917681455e-2 4.665486098747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033376627966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.136985922430e-1 5.013423058063e-1 4.614310686419e-1 7.584604372275e-1 4.833909545560e-1 5.036760587926e-1 1.855017528399e-1 4.653626252942e-1 4.907807904365e-2 2.976595174759e-2 1.007350953019e-2 2.601983551877e-2 4.557545672446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983530154718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843039067709e-1 5.882467205707e-1 3.899384071242e-1 5.787479206717e-1 3.904319870900e-1 5.430518890264e-1 3.041593594420e-1 5.166022839274e-1 5.063854756796e-2 6.232012096254e-2 6.134000419156e-2 5.831774766451e-2 5.543125970792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020613884391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989367363356e-1 5.062421213719e-1 4.721390907103e-1 7.540308611292e-1 4.513380657635e-1 4.723659302627e-1 1.895983032595e-1 5.131149516510e-1 4.572076841657e-2 2.613708912436e-2 6.245113787477e-3 3.581269455351e-2 4.893215802578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018762011358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952653468380e-1 5.072797428850e-1 4.649613849681e-1 7.557733263683e-1 4.511442582244e-1 4.951584099130e-1 1.925554934990e-1 4.937749769850e-1 4.835944513311e-2 3.115640091721e-2 6.373211681518e-3 3.098978365227e-2 4.597023029350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015117761739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868900177390e-1 5.109369237308e-1 4.583972145482e-1 7.646864862306e-1 4.487984008504e-1 4.975277671926e-1 1.889888046298e-1 4.954273419310e-1 4.817720493977e-2 3.182347915938e-2 6.194640113500e-3 3.069088919947e-2 4.657859147479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987830274745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935994956572e-1 5.844885728432e-1 3.905074034261e-1 5.831568535352e-1 3.906385509464e-1 4.940278808525e-1 2.949181056004e-1 5.697877791008e-1 5.327108254944e-2 4.993018770460e-2 6.643848587780e-2 6.586435196295e-2 5.120152468857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992379470476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965072009870e-1 5.824291054656e-1 3.892479915046e-1 5.924156103112e-1 4.011326801300e-1 4.887683779589e-1 2.978871934115e-1 5.583468368103e-1 5.587144854364e-2 5.452420416353e-2 6.097307624823e-2 6.342834542075e-2 5.084739952100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006205327815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888722455789e-1 5.124184951695e-1 4.531501875944e-1 7.490054965370e-1 4.409580898660e-1 5.066133703522e-1 1.918139064004e-1 4.985408820183e-1 4.892228581836e-2 3.342480091467e-2 5.689172457958e-3 3.051379421697e-2 4.628260089073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016477793978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897780383930e-1 5.117997710903e-1 4.700140210672e-1 7.599582155037e-1 4.420473705655e-1 4.767080769966e-1 1.829342373815e-1 5.209873150294e-1 4.627173579842e-2 2.587605477722e-2 4.992540675552e-3 3.610873683447e-2 4.900167986462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997344353805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724994125720e-1 5.220402384786e-1 4.338962548399e-1 7.510508144914e-1 4.458346323233e-1 5.119867628508e-1 1.818822287635e-1 5.097197948479e-1 4.726046513654e-2 3.400816278470e-2 2.497610699673e-3 3.602867074798e-2 4.863930526905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995169835466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760469690739e-1 5.203890035834e-1 4.484363543054e-1 7.507634245934e-1 4.410898732546e-1 4.994074612489e-1 1.811535595786e-1 5.108034467990e-1 4.653931457333e-2 3.340443952408e-2 3.501856075220e-3 3.515104378361e-2 4.848308907211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016339736373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936976198900e-1 5.088531525360e-1 4.651470631343e-1 7.611493125801e-1 4.414632650055e-1 4.805575233062e-1 1.819663041364e-1 5.209485700763e-1 4.620529436551e-2 2.662628746742e-2 4.705822683307e-3 3.599635965860e-2 4.902316153372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993675334101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.713936125721e-1 5.228984069875e-1 4.435369485190e-1 7.461006552998e-1 4.411806281015e-1 5.126451112410e-1 1.804028332778e-1 5.094175806867e-1 4.845351663768e-2 3.448038174911e-2 2.292875261996e-3 3.378786521356e-2 4.708491855369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992174893279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741571185678e-1 5.210633714684e-1 4.450442427385e-1 7.519627503057e-1 4.338656913704e-1 5.047662554416e-1 1.787751979770e-1 5.174144266709e-1 4.767957031578e-2 3.333488291250e-2 2.325684732679e-3 3.408583910109e-2 4.769986167633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997321630296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744459410291e-1 5.197269152861e-1 4.435913313711e-1 7.581903355732e-1 4.395848787696e-1 5.069192853825e-1 1.770579252728e-1 5.122059576121e-1 4.722111434609e-2 3.332971095125e-2 1.886754306338e-3 3.536513610968e-2 4.779634428588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997176233812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780234210999e-1 5.184236794367e-1 4.429523805202e-1 7.592644542557e-1 4.414588076654e-1 5.082792885117e-1 1.741932594727e-1 5.107552499080e-1 4.689908703379e-2 3.295607690487e-2 1.811947142896e-3 3.443004399317e-2 4.772853786731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018495943860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948982753111e-1 5.087919905037e-1 4.646204926682e-1 7.595861718133e-1 4.479297741390e-1 5.047406845553e-1 1.807967438672e-1 4.919925601766e-1 5.011559445658e-2 3.535830913431e-2 4.884546447359e-3 2.879342357270e-2 4.598737721456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994012512054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731505322538e-1 5.207440652392e-1 4.383495050325e-1 7.524654977547e-1 4.527844312971e-1 5.107415727609e-1 1.813342913152e-1 4.992261432756e-1 4.738958980464e-2 3.569243373747e-2 2.866665445806e-3 3.188395667917e-2 4.738382745775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017987408933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977621065971e-1 5.064354806968e-1 4.551591227885e-1 7.502812500060e-1 4.788108665577e-1 5.052793510854e-1 1.915202068750e-1 4.714531825655e-1 4.753630560388e-2 3.200311299848e-2 7.300267066806e-3 2.826683080639e-2 4.617932528531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997856203086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970897351679e-1 5.831233050869e-1 3.995470932355e-1 5.953184038911e-1 3.871198695018e-1 5.112648712495e-1 2.941400788295e-1 5.470972455723e-1 5.748971279284e-2 6.003626975724e-2 5.893793930572e-2 5.783420450593e-2 4.885747418977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019062094362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910233585653e-1 5.135029301425e-1 4.670667388463e-1 7.512801140614e-1 4.681161075856e-1 4.986949844359e-1 1.869871423060e-1 4.797815715285e-1 4.822928956235e-2 3.348452788250e-2 7.117419553833e-3 2.700868985280e-2 4.676922003941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979279848275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843589061222e-1 5.923915297851e-1 4.084920756825e-1 5.563202440906e-1 3.873487181635e-1 5.128052330290e-1 2.980667022143e-1 5.573754307856e-1 5.277391851943e-2 5.045842653759e-2 6.728194251288e-2 6.464807016132e-2 4.695865067094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983188599564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959739442345e-1 5.862843598805e-1 3.905759543714e-1 5.968345535777e-1 3.862902605543e-1 5.195848627336e-1 2.848285289057e-1 5.475607507182e-1 5.738170774018e-2 6.026444718759e-2 5.477997112130e-2 5.382031031285e-2 4.900894822649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018759617501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949971194286e-1 5.073771454274e-1 4.528206503830e-1 7.552753582799e-1 4.809872388301e-1 5.084936999826e-1 1.896267234806e-1 4.678470812735e-1 4.781144379919e-2 3.310854293670e-2 7.167279411540e-3 2.755553156573e-2 4.569180270239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992685631612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825961576205e-1 5.167564112633e-1 4.473219845420e-1 7.589158473616e-1 4.394069399404e-1 5.044683475360e-1 1.720600824106e-1 5.101337924419e-1 4.736320797519e-2 3.178372986200e-2 1.975947233544e-3 3.250559031297e-2 4.739759311187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990364197336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792860199482e-1 5.184529737432e-1 4.381520276533e-1 7.508828423799e-1 4.466546342262e-1 5.078214495093e-1 1.800489446321e-1 5.051733852209e-1 4.614167269983e-2 3.285283879521e-2 2.813290816909e-3 3.341606133598e-2 4.866805637468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994855051272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774098384439e-1 5.203099696324e-1 4.413970616152e-1 7.483794140767e-1 4.509719998864e-1 5.058199593687e-1 1.798653436607e-1 5.058174486077e-1 4.606162762110e-2 3.317847588570e-2 3.015609095409e-3 3.384206848584e-2 4.878623489224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994093929283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752050240636e-1 5.198359153207e-1 4.485823825587e-1 7.518408074845e-1 4.351268755790e-1 5.082511648193e-1 1.799019500325e-1 5.103050023589e-1 4.823550757464e-2 3.310722431215e-2 2.800993952047e-3 3.397883424714e-2 4.692224697949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993764390598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802588109806e-1 5.174055487905e-1 4.447331255065e-1 7.580648664677e-1 4.428075592301e-1 5.039136798119e-1 1.741341886691e-1 5.102884174976e-1 4.678340348766e-2 3.270386597310e-2 2.008016344883e-3 3.282817306142e-2 4.783473477731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995714167648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795986943326e-1 5.178685062502e-1 4.417616446961e-1 7.576551553328e-1 4.450126009555e-1 5.112946047779e-1 1.744962538890e-1 5.065250849384e-1 4.755929022627e-2 3.257896767578e-2 1.731830441352e-3 3.232145625536e-2 4.731007787699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994597713995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763722771237e-1 5.192326958717e-1 4.480933072413e-1 7.534119747632e-1 4.429728819464e-1 5.042092941943e-1 1.804487296479e-1 5.056298592472e-1 4.795604932446e-2 3.281025933730e-2 2.801302189135e-3 3.377894020715e-2 4.688014290140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017905294042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990737310302e-1 5.073764872989e-1 4.832831587511e-1 7.486072524520e-1 4.462788670935e-1 4.646869658130e-1 1.888836270513e-1 5.172363100290e-1 4.556010322320e-2 2.469473099297e-2 6.860023618380e-3 3.680094126812e-2 4.856309542072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996793430310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746197245908e-1 5.204575046146e-1 4.434922249424e-1 7.530187355932e-1 4.476931263051e-1 5.079833775026e-1 1.794437443486e-1 5.049209885934e-1 4.821060587468e-2 3.362489077104e-2 2.472376904645e-3 3.404019843507e-2 4.681593183369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994509175890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794578265688e-1 5.177843223567e-1 4.490944954752e-1 7.578475187154e-1 4.414295861545e-1 5.028495588223e-1 1.763282329509e-1 5.056170911915e-1 4.797741721158e-2 3.366031900822e-2 2.546103673109e-3 3.315615402866e-2 4.676054973342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019877240380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984188103938e-1 5.078500190178e-1 4.505746920154e-1 7.584630558687e-1 4.771972124767e-1 5.017874612593e-1 1.836142503583e-1 4.800824032154e-1 4.740362259541e-2 3.294211840666e-2 5.736705104429e-3 2.855109476184e-2 4.725579490657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992922350428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934488126714e-1 5.860610946346e-1 3.842443057761e-1 5.899306754375e-1 4.000907705094e-1 5.460376195132e-1 2.917863475155e-1 5.163007120248e-1 5.041746444612e-2 6.336231074339e-2 5.784479347913e-2 5.776245192674e-2 5.563499174984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997024693034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760564645037e-1 5.197248947063e-1 4.498252700850e-1 7.599363449316e-1 4.417508860503e-1 4.994313623758e-1 1.777191979535e-1 5.063982457991e-1 4.763498735658e-2 3.413442197027e-2 2.107268346883e-3 3.494900684342e-2 4.735634211178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008590498397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862101603093e-1 5.147315042004e-1 4.722651934445e-1 7.553436806650e-1 4.420940235490e-1 4.711225464537e-1 1.844799163074e-1 5.207779609749e-1 4.584844380658e-2 2.515926016361e-2 6.037262230346e-3 3.548274203363e-2 4.903780425858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975935693797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905510686250e-1 5.896960904599e-1 3.912158718721e-1 5.744708014714e-1 3.843671008931e-1 5.509171679684e-1 2.847913036985e-1 5.300747941899e-1 5.041525015752e-2 5.716610553484e-2 6.435642590463e-2 5.668923572808e-2 5.122447729365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036273107516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141446937961e-1 5.004182087449e-1 4.766103795950e-1 7.696793875950e-1 4.711268440983e-1 4.699200184644e-1 1.777413753653e-1 4.960667137946e-1 4.665138812747e-2 2.663232066606e-2 9.249096108743e-3 2.969695131990e-2 4.833572984021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021657500004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928030687622e-1 5.099539950818e-1 4.452131337914e-1 7.681716041492e-1 4.657021588943e-1 5.056735648705e-1 1.769769193291e-1 4.912461551338e-1 4.755580912672e-2 3.648114167398e-2 4.721491376613e-3 2.914097177173e-2 4.801748604242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002942998502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826114735046e-1 5.148916070265e-1 4.415235275927e-1 7.662381813532e-1 4.504481093864e-1 5.052612866210e-1 1.735657674929e-1 5.017459485809e-1 4.670197114729e-2 3.496854231894e-2 1.863971229592e-3 3.554245130098e-2 4.758016094672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999451771933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764787434022e-1 5.182776317918e-1 4.457050758288e-1 7.521848847003e-1 4.491588849385e-1 5.006542248071e-1 1.833905185586e-1 5.051571549118e-1 4.698199918356e-2 3.487145015123e-2 2.579855499743e-3 3.617041179453e-2 4.784093636454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993735552969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752188376260e-1 5.206438686711e-1 4.461913444107e-1 7.498661891985e-1 4.420673171591e-1 5.092178958255e-1 1.808414199830e-1 5.034124982301e-1 4.910129795630e-2 3.374175029034e-2 2.479633836108e-3 3.463727418076e-2 4.631622560168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980770175358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884378997047e-1 5.876554039564e-1 3.853437256656e-1 5.850178267762e-1 3.946465697844e-1 5.475973160275e-1 2.902149434995e-1 5.212390182720e-1 5.021771536700e-2 6.095986572319e-2 5.974672304380e-2 5.560483314380e-2 5.408833439384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980221907245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892457741842e-1 5.881704759673e-1 3.912908927344e-1 5.777773504327e-1 3.892348524085e-1 5.465364842302e-1 2.916295650849e-1 5.251667005866e-1 5.009292235822e-2 5.892404158624e-2 6.402728801962e-2 5.597577357161e-2 5.214978608055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013642991318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919488206305e-1 5.115569504824e-1 4.715775010249e-1 7.592822569677e-1 4.448083958459e-1 4.710859434035e-1 1.820805716934e-1 5.199930047250e-1 4.635376468882e-2 2.544089717914e-2 5.442695138930e-3 3.530961137915e-2 4.876257815855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997070110314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754073970008e-1 5.196735901391e-1 4.443940607295e-1 7.536738762444e-1 4.464958146159e-1 5.081527335787e-1 1.793850312111e-1 5.052093486213e-1 4.822490374159e-2 3.366118319294e-2 2.295586413412e-3 3.371830855655e-2 4.677827626858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997972752544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775801328450e-1 5.192357582614e-1 4.420841551252e-1 7.580671753322e-1 4.433101723820e-1 5.076015815420e-1 1.760761239444e-1 5.100538118910e-1 4.715799234798e-2 3.290770570103e-2 1.778995888534e-3 3.376635550999e-2 4.835279177318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013149239265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918572402891e-1 5.103575670797e-1 4.406555450848e-1 7.548352259472e-1 4.738248113545e-1 5.132029294814e-1 1.851349878557e-1 4.817662432371e-1 4.791494044918e-2 3.355920917438e-2 5.602586448076e-3 2.753817639692e-2 4.689977646729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993462010697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776175092588e-1 5.197053370729e-1 4.492097923311e-1 7.520960701109e-1 4.395558287903e-1 5.073695745929e-1 1.766865815810e-1 5.065361241849e-1 4.840279097616e-2 3.356255004989e-2 2.524364227897e-3 3.357415815288e-2 4.662132936750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993548315606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806529179083e-1 5.183767508016e-1 4.410359138946e-1 7.522938268426e-1 4.491650769641e-1 5.046379433075e-1 1.774776581694e-1 5.061620854535e-1 4.589658477107e-2 3.318633576959e-2 2.757189477410e-3 3.295647049507e-2 4.894956175141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974217840383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876920643095e-1 5.890601025537e-1 4.118815361349e-1 5.685095629222e-1 3.866185239449e-1 5.038694535937e-1 2.892460899121e-1 5.607677674688e-1 5.275160126643e-2 4.947455544134e-2 6.512693726495e-2 6.166526926540e-2 4.755437630466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015154694081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922513421487e-1 5.109202345219e-1 4.558880627772e-1 7.507687845142e-1 4.573366748586e-1 5.086645336051e-1 1.869312831211e-1 4.898031564551e-1 4.796941135609e-2 3.274533677933e-2 6.323198977364e-3 2.861370847346e-2 4.693896649271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997539078780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743273923824e-1 5.199306249144e-1 4.430105759176e-1 7.581614300487e-1 4.397659762508e-1 5.096507956961e-1 1.768402119903e-1 5.113783342281e-1 4.763405837246e-2 3.483580146888e-2 1.663858354858e-3 3.274405024166e-2 4.759596891352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001876041309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770531877581e-1 5.175234377651e-1 4.467586183584e-1 7.621234998005e-1 4.387453292048e-1 5.088582065581e-1 1.770483754354e-1 5.080869062863e-1 4.849888264303e-2 3.589449915188e-2 1.720397061354e-3 3.310077844133e-2 4.646392284447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994589500967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738824349242e-1 5.207538249423e-1 4.380737065407e-1 7.514036866704e-1 4.486384100456e-1 5.130440995842e-1 1.797936232671e-1 5.024827439597e-1 4.767317529178e-2 3.613492260371e-2 2.429624510892e-3 3.301813194793e-2 4.726111667873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019062446396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925530102785e-1 5.082558085196e-1 4.618552117804e-1 7.645562219437e-1 4.495189137910e-1 5.072464187847e-1 1.822299477824e-1 4.890092224541e-1 4.980377426205e-2 3.415542251922e-2 5.485651947819e-3 2.914586792029e-2 4.524697441239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001912023015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806261442194e-1 5.169863960249e-1 4.509375949882e-1 7.595501755078e-1 4.384604716806e-1 5.096850086209e-1 1.740803802117e-1 5.048811746031e-1 4.939889563672e-2 3.687781179768e-2 1.821081344777e-3 3.317479050645e-2 4.543209787271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999471744957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753008899540e-1 5.195204209046e-1 4.441938781329e-1 7.629830279224e-1 4.458675894724e-1 5.053391319990e-1 1.743652751521e-1 5.074004532368e-1 4.727920095353e-2 3.535889684460e-2 1.713170466670e-3 3.247454766433e-2 4.767526225391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012545698964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917041204810e-1 5.109689437049e-1 4.422186525424e-1 7.443395043558e-1 4.747338384293e-1 5.123787839392e-1 1.901745607951e-1 4.830855191083e-1 4.752034943146e-2 3.381883096820e-2 6.548627613744e-3 2.791168861247e-2 4.714227898227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998035395164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767513306012e-1 5.188697864535e-1 4.382951685518e-1 7.583448556377e-1 4.417609398852e-1 5.111413545525e-1 1.769320373154e-1 5.114737484926e-1 4.709998560415e-2 3.323725280795e-2 1.777322342510e-3 3.393744863328e-2 4.841416428570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994625484543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770547599277e-1 5.199088888042e-1 4.406707619311e-1 7.520035476005e-1 4.438249182752e-1 5.095960731754e-1 1.745691059631e-1 5.122148040528e-1 4.722219528318e-2 3.367181012237e-2 1.781996962626e-3 3.410954587787e-2 4.799707656696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999107342188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766619367051e-1 5.184009930898e-1 4.412530757563e-1 7.584183371652e-1 4.395607455863e-1 5.104947819333e-1 1.792192548000e-1 5.107677791910e-1 4.804346754810e-2 3.326636537516e-2 2.137212881023e-3 3.385320882112e-2 4.703018333590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989039792952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889010286481e-1 5.871761788971e-1 4.021226201546e-1 5.809438313682e-1 3.884820511742e-1 5.387325668380e-1 2.966619774360e-1 5.224807712296e-1 5.094995292123e-2 5.896354554669e-2 6.234555776431e-2 5.877865364496e-2 5.250105732880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974209072114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874700631437e-1 5.875755295016e-1 3.835580841862e-1 5.790795331685e-1 3.996017077553e-1 5.493201624867e-1 2.907179174314e-1 5.199167933333e-1 4.878256469530e-2 6.165737948741e-2 6.123277305281e-2 5.178548322840e-2 5.351108064347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017028511790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959145718670e-1 5.069051633317e-1 4.607354561417e-1 7.649893239537e-1 4.486238071610e-1 4.803195175415e-1 1.810476996684e-1 5.169770568702e-1 4.644940798979e-2 2.679546411663e-2 4.729833649630e-3 3.462717698671e-2 4.891403251184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993408449596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741057474962e-1 5.204094445906e-1 4.479601447586e-1 7.515057585659e-1 4.350780355426e-1 5.075423859580e-1 1.795433718124e-1 5.110478004761e-1 4.913974357789e-2 3.340408637558e-2 2.327931874342e-3 3.448756982896e-2 4.685642873872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023748163829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966972909508e-1 5.084906669002e-1 4.632797969904e-1 7.687003677316e-1 4.560072516523e-1 4.797505862700e-1 1.743880088273e-1 5.122190926109e-1 4.625463900318e-2 2.687269639487e-2 3.325317104577e-3 3.742623459286e-2 5.033621480033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016337362519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977946854643e-1 5.078652822300e-1 4.397720808586e-1 7.617348887335e-1 4.677024854446e-1 5.150533946399e-1 1.790128798336e-1 4.849767241521e-1 4.905954812529e-2 3.353314598976e-2 4.094973987770e-3 2.862945326286e-2 4.710781979671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992918486080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789933651511e-1 5.189915492741e-1 4.495994743120e-1 7.536922339098e-1 4.385905932598e-1 5.048737415438e-1 1.761065633634e-1 5.077539151064e-1 4.825428456078e-2 3.386478905597e-2 2.420738364149e-3 3.344871394534e-2 4.632852423302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997733978892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775286352996e-1 5.184552581551e-1 4.415944459157e-1 7.601267532281e-1 4.440822557929e-1 5.098829547029e-1 1.750518800588e-1 5.078572458776e-1 4.832529531078e-2 3.286325362077e-2 2.265487915686e-3 3.204402407189e-2 4.765648894209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978938315425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838718855784e-1 5.891595573096e-1 3.998160212856e-1 5.746221001894e-1 3.846131947059e-1 5.391753375963e-1 2.990028536684e-1 5.257701154940e-1 5.101258158868e-2 5.877439455201e-2 6.195555944231e-2 5.848374078102e-2 5.268097323312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013839211645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948337843909e-1 5.087746312542e-1 4.487471067450e-1 7.554047496292e-1 4.632659040643e-1 5.059513994758e-1 1.838419273423e-1 4.896077904188e-1 4.797800111411e-2 3.340193584146e-2 5.115613910048e-3 2.932132244186e-2 4.759504501718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989328849832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736567374546e-1 5.219766511541e-1 4.403224475627e-1 7.473963208766e-1 4.415771235598e-1 5.106960483554e-1 1.793536597000e-1 5.100920120667e-1 4.789350210659e-2 3.318864619282e-2 2.396080854628e-3 3.344201084300e-2 4.733760910484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992851271540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757098143157e-1 5.190826209370e-1 4.506077625499e-1 7.520411206860e-1 4.341391206140e-1 5.019986059465e-1 1.826286964494e-1 5.137587983110e-1 4.777881111729e-2 3.192425051551e-2 3.073335992242e-3 3.340284506984e-2 4.670548903540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017289013957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958815345008e-1 5.088160516240e-1 4.459025968235e-1 7.516802463553e-1 4.802699900221e-1 5.079054882750e-1 1.874626345085e-1 4.777669272388e-1 4.730619734215e-2 3.312961297990e-2 6.838597801842e-3 2.735060948336e-2 4.697852700148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978126932478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836289093170e-1 5.889677414198e-1 3.852621256175e-1 5.710559803873e-1 4.016491434519e-1 5.472392950225e-1 2.994523045809e-1 5.194269192801e-1 4.883205912193e-2 6.212057728336e-2 6.385377654317e-2 5.355044494654e-2 5.308765550651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016701923923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938179031964e-1 5.093245339737e-1 4.632916352999e-1 7.586959624941e-1 4.473892524085e-1 4.811486870038e-1 1.812860377379e-1 5.190425255104e-1 4.662669791583e-2 2.652587973876e-2 4.953841068107e-3 3.591051439075e-2 4.868845318506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998616602081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769535325667e-1 5.188045660265e-1 4.434666799011e-1 7.599490268622e-1 4.405856229266e-1 5.074187282937e-1 1.786038916495e-1 5.067229215296e-1 4.813283996740e-2 3.378662341210e-2 2.311128897272e-3 3.475602428608e-2 4.712501576238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994330760080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805083675410e-1 5.177158179233e-1 4.451129519915e-1 7.598162487529e-1 4.462048224303e-1 5.071401921587e-1 1.719583478745e-1 5.046910848541e-1 4.741923030312e-2 3.204106634477e-2 1.980941595944e-3 3.255270255774e-2 4.718898575257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997686830532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828023905244e-1 5.162605869012e-1 4.458147306617e-1 7.574985916374e-1 4.433367749361e-1 5.039483351909e-1 1.767288840453e-1 5.078823856868e-1 4.701089629329e-2 3.257441471225e-2 2.586081419977e-3 3.345368130501e-2 4.778907721759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000165091771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784443995389e-1 5.178608914001e-1 4.557078992220e-1 7.552467779464e-1 4.406072345610e-1 4.965362160857e-1 1.784684040365e-1 5.110915841574e-1 4.717070929059e-2 3.281003066838e-2 2.966994304788e-3 3.591032389690e-2 4.734362666188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018042799394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947598373923e-1 5.080795115525e-1 4.683973665357e-1 7.609442189143e-1 4.446367440906e-1 4.769733168226e-1 1.817363852997e-1 5.204481560399e-1 4.608519133111e-2 2.640102132225e-2 5.005730918862e-3 3.574004921889e-2 4.883526995532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994838926270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787928497554e-1 5.186679112380e-1 4.375647652134e-1 7.515340953042e-1 4.493057786094e-1 5.071657407087e-1 1.785685902854e-1 5.079250489819e-1 4.628817281520e-2 3.313045095739e-2 2.673174595255e-3 3.432261641086e-2 4.889973139470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994478676258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790703998581e-1 5.179910295481e-1 4.451704454560e-1 7.584995729375e-1 4.395363840236e-1 5.096508941386e-1 1.732165884184e-1 5.092274755150e-1 4.812041601211e-2 3.237423830329e-2 1.958963075469e-3 3.281499891980e-2 4.684727005167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998849130618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774339538301e-1 5.178254970920e-1 4.485327779679e-1 7.559929499945e-1 4.416178702486e-1 5.065315348130e-1 1.784417391676e-1 5.078668929158e-1 4.793679859371e-2 3.267749407442e-2 2.402231651557e-3 3.483854175352e-2 4.675084851576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996608092616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788476104165e-1 5.182598208056e-1 4.391546489892e-1 7.607095676170e-1 4.425583334656e-1 5.106888368146e-1 1.729555493579e-1 5.104196623934e-1 4.762227361093e-2 3.304032521480e-2 1.796342127925e-3 3.302657055210e-2 4.752855125069e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999499173159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218806552101e0 3.991797851197e-1 1.180300779047e0 1.131103267394e0 1.878787208268e0 1.397505526807e-1 7.549411161121e-2 -7.148376580042e-2 5.179425387960e-3 1.704481284402e-2 1.232147170590e-2 9.645376604924e-3 3.369596195154e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987922202311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206523756584e0 4.054825933985e-1 1.694612064725e0 1.131121927962e0 1.348847594902e0 -1.342754852691e-2 7.450431262848e-2 9.294091451645e-2 3.919485814450e-3 1.130047113904e-2 1.259291247632e-2 1.490126877794e-2 4.602447913903e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985554939826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208241339635e0 4.051889496543e-1 1.700632975903e0 1.124644127879e0 1.348037566223e0 -1.424356890869e-2 7.400069470503e-2 9.202197300241e-2 3.800231534986e-3 1.129770272828e-2 1.254239710198e-2 1.495981777733e-2 4.430732590368e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010837097971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240790831066e0 3.868275149833e-1 1.197142553567e0 1.136727214299e0 1.876695924080e0 1.270519429875e-1 7.232242831010e-2 -7.338405462629e-2 5.201234193895e-3 1.682987939014e-2 1.179643686350e-2 9.465416624523e-3 3.369776232774e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990201692366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220459103845e0 3.979989303666e-1 1.685252944107e0 1.134560880181e0 1.348868852834e0 -1.067822212799e-2 7.741440759662e-2 8.884315487139e-2 4.073535746609e-3 1.121438519457e-2 1.259982299312e-2 1.472498968842e-2 4.868907070577e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992413967714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213987593162e0 4.010546255367e-1 1.699106967290e0 1.124919799082e0 1.355194690470e0 -1.486162473950e-2 7.481558519330e-2 9.090028058637e-2 4.046414288365e-3 1.118652173661e-2 1.264346379677e-2 1.474949929602e-2 4.670152015303e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989333385370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222382088762e0 3.978940153587e-1 1.166648801720e0 1.136144595026e0 1.866974254268e0 1.414952472638e-1 7.627418154044e-2 -6.559178821329e-2 4.884187700266e-3 1.681118699948e-2 1.253632507872e-2 9.244794818251e-3 3.635495048181e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001156868151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231278367235e0 3.937271557854e-1 1.667842015254e0 1.121679809839e0 1.401112737657e0 -9.553946201915e-3 7.591945352093e-2 7.160132229329e-2 3.717012374052e-3 1.137498554293e-2 1.212970346279e-2 1.544999094499e-2 4.878260444387e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961834072553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179800161819e0 4.209442620425e-1 1.152478103846e0 1.105942528242e0 1.842486781111e0 1.743661313934e-1 8.509693980519e-2 -4.977731581314e-2 5.351937406222e-3 1.716544876006e-2 1.442699032264e-2 9.520410857722e-3 4.031692759954e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999149927515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233158004423e0 3.930617244068e-1 1.668114255146e0 1.117401677545e0 1.396995336320e0 -8.918012122739e-3 7.766531297539e-2 7.374027012022e-2 3.935892591839e-3 1.139203918623e-2 1.217770769456e-2 1.546404410850e-2 4.961675119421e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976242559192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199835694510e0 4.106846968839e-1 1.680915347974e0 1.111858067554e0 1.359019477616e0 -5.181724237656e-3 7.909937300426e-2 9.183094383416e-2 3.869094678918e-3 1.147013168805e-2 1.292226999710e-2 1.526145429299e-2 4.657731395966e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977012035558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191624764938e0 4.138714229675e-1 1.691274652794e0 1.114803440502e0 1.343806516014e0 -7.642187138200e-3 7.949283069467e-2 1.013048510727e-1 4.053556639282e-3 1.143658900771e-2 1.320099107475e-2 1.503713291848e-2 4.747474073241e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978668311251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205335230494e0 4.071446262552e-1 1.693211536665e0 1.108518957870e0 1.346693743149e0 -1.015629171855e-2 7.887123047259e-2 1.005960912742e-1 4.184270255575e-3 1.127595870774e-2 1.307424718850e-2 1.504212958952e-2 4.876581047761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968443219169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192342394556e0 4.149072329620e-1 1.683042830966e0 1.108082882031e0 1.333928015114e0 -2.388991076913e-3 8.332769672617e-2 1.061405542457e-1 4.101292602587e-3 1.144545267306e-2 1.338441158751e-2 1.521810567964e-2 4.911341102315e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000850003352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237318071978e0 3.893369958531e-1 1.696505682875e0 1.136386074633e0 1.354556342665e0 -1.584156250653e-2 7.339618007367e-2 8.256890896907e-2 3.889034517412e-3 1.099068674605e-2 1.244500661508e-2 1.457184191093e-2 4.726739022971e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989294856063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219413890441e0 3.986416978837e-1 1.174297066134e0 1.127190423263e0 1.860484626013e0 1.479357115672e-1 7.642131541487e-2 -6.297406458871e-2 5.202515200503e-3 1.658461283618e-2 1.305989115574e-2 9.215869505463e-3 3.821301237083e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.142575245551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.412348489091e0 2.784506857303e-1 1.478391140267e0 1.158310880702e0 1.905661943187e0 -3.181008784626e-2 3.615036136040e-2 -1.295706485612e-1 2.504781755802e-3 1.270056206530e-2 1.029536502442e-2 7.641285596242e-3 1.500487178657e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970954072812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188730649383e0 4.158243982495e-1 1.685795047809e0 1.112887031482e0 1.338681800594e0 -4.690425137034e-3 8.111388954492e-2 1.038443470091e-1 4.192422410152e-3 1.150688418651e-2 1.313210930042e-2 1.515695858714e-2 4.778959393848e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.636148498512e-2" y3="-2.200718769244e-2" z3="7.179209115365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.181698370833e0" y3="6.868270498252e-1" z3="4.922482608888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168846259324e0" y3="2.127201628839e0" z3="-1.995786605173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.950690400262e-2" y3="2.889128003969e0" z3="9.261721901202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518483831267e0" y3="-1.120475050781e-2" z3="1.226977190570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270680499830e0" y3="6.887681576854e-1" z3="-1.550345511360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272964413372e0" y3="2.183098417828e0" z3="-8.954132490977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509381695026e0" y3="2.863373306032e0" z3="2.303241893793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950179887306e0" y3="1.602933236612e-3" z3="1.353716144996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711472926819e0" y3="7.102923812172e-1" z3="1.249236709567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684528731060e0" y3="2.133112912907e0" z3="1.549508908596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906446937695e0" y3="2.866136207014e0" z3="-7.035835785353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375949720354e0" y3="-2.696194824858e-2" z3="4.862252163371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181462989362e0" y3="6.714789737677e-1" z3="4.037489314930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202812106004e0" y3="2.115329264764e0" z3="-1.927935221069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415007793072e0" y3="2.844739809661e0" z3="1.239658993176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877575839068e0" y3="-2.018657761753e-2" z3="1.293355292614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634464916763e0" y3="6.986907448252e-1" z3="-2.328657340683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628633422766e0" y3="2.132808505110e0" z3="1.291789386384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849898585980e0" y3="2.835338433278e0" z3="3.246890018074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230311487551e1" y3="-1.704874775089e-2" z3="2.445012018868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106450398521e1" y3="6.878901618777e-1" z3="2.467983805535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106358282763e1" y3="2.129792680234e0" z3="3.068953007332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226376649998e1" y3="2.853135281160e0" z3="2.481925764352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472027969445e1" y3="8.124797635175e-3" z3="2.788269852077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351614807530e1" y3="6.867035655287e-1" z3="1.440332518674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348716614919e1" y3="2.130657584423e0" z3="-7.186071818025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476082155012e1" y3="2.887887783682e0" z3="-5.367008755098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724443094608e1" y3="1.604932814666e-3" z3="-2.256072917426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595116983524e1" y3="7.492573061501e-1" z3="-2.320070213516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599829116876e1" y3="2.160273320303e0" z3="1.063548423383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718987821577e1" y3="2.838201181767e0" z3="1.978513736495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969696996180e1" y3="2.316621528882e-2" z3="1.102742658097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846677981918e1" y3="7.421298884416e-1" z3="6.539442808749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841932807556e1" y3="2.115884503867e0" z3="1.327885279574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964116077859e1" y3="2.861839089174e0" z3="-1.096655432287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221142419985e-2" y3="4.256538004684e0" z3="2.264938217182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232311600772e0" y3="4.970381028761e0" z3="2.185059047768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224766988694e0" y3="6.397122274042e0" z3="2.662869086905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.644941247958e-4" y3="7.099057720281e0" z3="2.818463225818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492736998651e0" y3="4.276611069781e0" z3="3.343429196351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253545287311e0" y3="4.979891717687e0" z3="3.109473342597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238205996243e0" y3="6.378823250355e0" z3="3.112312716468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469948739287e0" y3="7.108967236348e0" z3="2.939248826461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937052374634e0" y3="4.283468576905e0" z3="2.421973370732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720126983437e0" y3="4.977919066370e0" z3="3.651801226383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728634766540e0" y3="6.399332372173e0" z3="3.014077144947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930465175558e0" y3="7.072356614179e0" z3="1.100612203184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395909501239e0" y3="4.234426287362e0" z3="2.336693325906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159745245496e0" y3="4.956902522461e0" z3="2.407991473896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168795716291e0" y3="6.383337377286e0" z3="1.838292960071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390845302538e0" y3="7.061336097845e0" z3="9.914532728559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843845413149e0" y3="4.245971083601e0" z3="3.692699691577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617235564853e0" y3="4.950814640336e0" z3="3.265220138899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610940525231e0" y3="6.364548862734e0" z3="2.351699320615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847822122830e0" y3="7.054599468213e0" z3="1.661835977202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228634230123e1" y3="4.256218592450e0" z3="3.083935917214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106696741220e1" y3="4.960028173688e0" z3="3.772220811083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105541055638e1" y3="6.381011891391e0" z3="3.013962853439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229782713971e1" y3="7.112602521655e0" z3="2.913861559857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475215697042e1" y3="4.311719360922e0" z3="2.228105192217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353197964478e1" y3="4.988967601989e0" z3="2.968821923910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353147328754e1" y3="6.399391975285e0" z3="3.615783500485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476063889348e1" y3="7.106502857691e0" z3="3.443068225423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721416818008e1" y3="4.276622954327e0" z3="1.878211093416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597830638990e1" y3="4.997316604426e0" z3="2.122882616606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596184064876e1" y3="6.397827978566e0" z3="2.308284222264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716813466077e1" y3="7.134176861208e0" z3="-9.027432476698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966636329889e1" y3="4.288168533347e0" z3="1.679511090850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842589240471e1" y3="4.955608474644e0" z3="1.588711377380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846123895597e1" y3="6.383892871655e0" z3="-1.157653153076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968718888556e1" y3="7.112187246647e0" z3="1.521229060728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.510003796432e-2" y3="8.499470799317e0" z3="1.605786232984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230275296979e0" y3="9.227982513168e0" z3="1.837943442531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228091127242e0" y3="1.065894670334e1" z3="1.804611783772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.449117955080e-2" y3="1.137951754326e1" z3="9.385277945532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442864109617e0" y3="8.483242616383e0" z3="1.960061557840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213757284900e0" y3="9.188633536331e0" z3="-9.220682911203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242647121484e0" y3="1.066959779310e1" z3="-1.447551470258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494261765260e0" y3="1.136378793164e1" z3="1.861800695738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900115354913e0" y3="8.484873635558e0" z3="-2.767012202007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647806278466e0" y3="9.230564785706e0" z3="-1.282821908554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695375151558e0" y3="1.066433871637e1" z3="1.610569732788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922165274787e0" y3="1.135296098124e1" z3="2.655952856835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415093174390e0" y3="8.496918644591e0" z3="-1.754278974033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157887933861e0" y3="9.258356196930e0" z3="-2.909084150215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158503250837e0" y3="1.066598366343e1" z3="1.110960570828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373324613473e0" y3="1.133680367845e1" z3="2.391065465488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833939190170e0" y3="8.480216196378e0" z3="-1.629401953286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626164098256e0" y3="9.240028401666e0" z3="7.809087923163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621017153091e0" y3="1.061253421102e1" z3="1.776265134002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861059996243e0" y3="1.132857432898e1" z3="2.418311130594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231571828063e1" y3="8.474596073123e0" z3="7.904826690117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111650270559e1" y3="9.229693476853e0" z3="-2.319563347056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108643884122e1" y3="1.066126665285e1" z3="8.135747989554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228828608901e1" y3="1.136359775051e1" z3="1.592451933121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478863050114e1" y3="8.516033326876e0" z3="1.933667173414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355735020540e1" y3="9.161114141906e0" z3="-1.489019036153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353159757496e1" y3="1.069608145273e1" z3="-1.939966921802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477594426310e1" y3="1.139020923888e1" z3="4.218500628238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721395275330e1" y3="8.560230610881e0" z3="1.766424003796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598144378278e1" y3="9.246922155234e0" z3="1.686003803587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598640790500e1" y3="1.067131971218e1" z3="6.857736922140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722795028450e1" y3="1.133759347007e1" z3="1.289775815693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966271090129e1" y3="8.514254014048e0" z3="1.922054389115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842740829432e1" y3="9.228381724512e0" z3="2.118204692515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843794668205e1" y3="1.064919236669e1" z3="2.401312765210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967376666919e1" y3="1.136502684282e1" z3="2.465389111565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.022829385699e-3" y3="1.275795006248e1" z3="8.882139190659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203193709668e0" y3="1.349924983996e1" z3="2.167447534874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220617350352e0" y3="1.489928335733e1" z3="8.673410076037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.077682810918e-3" y3="1.560371139367e1" z3="-3.155531473127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496433245607e0" y3="1.275946800134e1" z3="2.516497009863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263160148788e0" y3="1.344144156698e1" z3="-1.371936983247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284396240907e0" y3="1.489150514391e1" z3="-2.662029122616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491953547608e0" y3="1.562188645235e1" z3="1.101621017490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923477572043e0" y3="1.277029540840e1" z3="3.810685786448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695537438498e0" y3="1.347735015555e1" z3="3.323302036580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688654490154e0" y3="1.491067274824e1" z3="2.719827578397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921679504434e0" y3="1.560394449662e1" z3="2.678351283105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382713053848e0" y3="1.275880859839e1" z3="3.600643677143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158818494554e0" y3="1.347305390677e1" z3="3.853294842845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162021686847e0" y3="1.488535895880e1" z3="3.106148973284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383395605126e0" y3="1.556093980399e1" z3="1.721711465255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852202118855e0" y3="1.274052302917e1" z3="3.194387913874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606184869755e0" y3="1.346446287688e1" z3="3.228948836401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588680985349e0" y3="1.486359750612e1" z3="1.994888034577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816024731882e0" y3="1.559103520716e1" z3="-1.353918857468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230099342974e1" y3="1.276007252867e1" z3="3.285903971996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107329151938e1" y3="1.343433969963e1" z3="3.030525583901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109818792828e1" y3="1.484477591388e1" z3="-4.883197393347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233830242979e1" y3="1.557688934029e1" z3="8.602603266164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473550498858e1" y3="1.278733749530e1" z3="1.765404368699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353817912290e1" y3="1.348183686789e1" z3="2.779979751449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352857599333e1" y3="1.491245902513e1" z3="2.280837154555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477945669568e1" y3="1.563104039418e1" z3="2.511083236862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725749763229e1" y3="1.277307386192e1" z3="-8.608104520061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596781198445e1" y3="1.352302921388e1" z3="-6.743530376279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600026950710e1" y3="1.494120754768e1" z3="2.516702834703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721807304173e1" y3="1.562881810126e1" z3="2.975733124102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968125789890e1" y3="1.278848003627e1" z3="2.878270370716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847395140035e1" y3="1.350720464709e1" z3="2.225538960453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845906327162e1" y3="1.490645533430e1" z3="2.727533463396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968767088756e1" y3="1.560956679186e1" z3="2.061393564091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.357926603173e-3" y3="1.707745974687e1" z3="-2.046489646484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231769770209e0" y3="1.775996506553e1" z3="1.282994443974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214480644480e0" y3="1.916782904651e1" z3="1.822609463808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584522996801e-2" y3="1.986102510428e1" z3="1.476367677028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476271194759e0" y3="1.702430313064e1" z3="1.567354298878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269089435459e0" y3="1.776376147042e1" z3="5.712924268791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269066949543e0" y3="1.914417385496e1" z3="1.520959538309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506764568032e0" y3="1.985304297776e1" z3="2.105458044747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906114272180e0" y3="1.699824274522e1" z3="1.611552872505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708182830139e0" y3="1.772376814366e1" z3="2.197047924263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719493927051e0" y3="1.914514328327e1" z3="2.037835427334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948607974639e0" y3="1.985610520109e1" z3="1.500913183383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404075465642e0" y3="1.697184135964e1" z3="-2.141957668017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117649032675e0" y3="1.771513265418e1" z3="-1.878380674531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161049846185e0" y3="1.915473298895e1" z3="3.083840779373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376321516891e0" y3="1.983992761378e1" z3="4.496193525552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844953950046e0" y3="1.704513791515e1" z3="3.756909495544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634592795220e0" y3="1.773868032016e1" z3="-3.350783344981e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627322570533e0" y3="1.913203117246e1" z3="2.392180103412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857992411001e0" y3="1.983683808578e1" z3="1.096003242456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229292882469e1" y3="1.699072370985e1" z3="-2.631126725166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105495803638e1" y3="1.772666520927e1" z3="-7.336232420961e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108107376035e1" y3="1.912632930968e1" z3="8.491293935571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231738987417e1" y3="1.984270948191e1" z3="1.247485015693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479148402172e1" y3="1.702503102415e1" z3="1.560682515442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358356111819e1" y3="1.773827252291e1" z3="-2.333268884334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354606375433e1" y3="1.917119169886e1" z3="8.217203278761e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475229560940e1" y3="1.987278506850e1" z3="2.628900786066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722514256676e1" y3="1.704633444437e1" z3="2.979465612733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599827816507e1" y3="1.774210605974e1" z3="1.974732380820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600453160187e1" y3="1.916029265147e1" z3="4.271864796164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721844732875e1" y3="1.983631367808e1" z3="2.864619115225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968379473077e1" y3="1.704638280176e1" z3="2.005610421038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845598927724e1" y3="1.775151370457e1" z3="2.580384291263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844997176072e1" y3="1.916035301706e1" z3="1.710147089369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967838624748e1" y3="1.987823619557e1" z3="1.670122264172e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.641138257626e-2" y3="1.641014629852e1" z3="-1.517983582689e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.704110138898e0" y3="1.725725446714e1" z3="-1.454871346160e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299310352331e1" y3="1.731909628224e1" z3="-1.503604526311e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.425779023035e0" y3="1.406358524846e1" z3="-1.469106503724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045900366661e1" y3="1.512534862194e1" z3="-1.356860242878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660180502662e1" y3="1.319749062985e1" z3="-1.330023975815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283483669614e0" y3="9.907915545436e0" z3="-1.380912918215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.876403104916e0" y3="8.911687007315e0" z3="-1.498369202424e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352621117551e1" y3="9.905050187574e0" z3="-1.400541958719e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.124660967306e0" y3="8.815501377108e0" z3="-1.464055047796e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045535540600e1" y3="8.807694806987e0" z3="-1.450658148267e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779083157647e1" y3="6.758751979904e0" z3="-1.353607363106e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862921376590e0" y3="2.539365982353e0" z3="-1.403073479955e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504640003464e0" y3="2.548551236991e0" z3="-1.374155286429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410496125510e1" y3="2.546382491916e0" z3="-1.336538543287e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302047963222e0" y3="1.478219419121e0" z3="-1.380156651730e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.686401837384e0" y3="1.215525437891e0" z3="-1.535182376873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661461107868e1" y3="3.994140489656e-1" z3="-1.475027164396e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0164,-.022,.0718;-1.1817,.6868,.0492;-1.1688,2.1272,-.1996;.0295,2.8891,.0926;2.5185,-.0112,.1227;1.2707,.6888,-.155;1.273,2.1831,-.0895;2.5094,2.8634,.2303;4.9502,.0016,.1354;3.7115,.7103,.1249;3.6845,2.1331,.155;4.9064,2.8661,-.0704;7.3759,-.027,.0486;6.1815,.6715,.0404;6.2028,2.1153,-.1928;7.415,2.8447,.124;9.8776,-.0202,.1293;8.6345,.6987,-.2329;8.6286,2.1328,.1292;9.8499,2.8353,.3247;12.3031,-.017,.2445;11.0645,.6879,.2468;11.0636,2.1298,.3069;12.2638,2.8531,.2482;14.7203,.0081,.0279;13.5161,.6867,.144;13.4872,2.1307,-.0719;14.7608,2.8879,-.0537;17.2444,.0016,-.2256;15.9512,.7493,-.232;15.9983,2.1603,.1064;17.1899,2.8382,.1979;19.697,.0232,.1103;18.4668,.7421,.0654;18.4193,2.1159,.1328;19.6412,2.8618,-.1097;.0122,4.2565,.2265;-1.2323,4.9704,.2185;-1.2248,6.3971,.2663;-.0003,7.0991,.2818;2.4927,4.2766,.3343;1.2535,4.9799,.3109;1.2382,6.3788,.3112;2.4699,7.109,.2939;4.9371,4.2835,.2422;3.7201,4.9779,.3652;3.7286,6.3993,.3014;4.9305,7.0724,.1101;7.3959,4.2344,.2337;6.1597,4.9569,.2408;6.1688,6.3833,.1838;7.3908,7.0613,.0991;9.8438,4.246,.3693;8.6172,4.9508,.3265;8.6109,6.3645,.2352;9.8478,7.0546,.1662;12.2863,4.2562,.3084;11.067,4.96,.3772;11.0554,6.381,.3014;12.2978,7.1126,.2914;14.7522,4.3117,.2228;13.532,4.989,.2969;13.5315,6.3994,.3616;14.7606,7.1065,.3443;17.2142,4.2766,.1878;15.9783,4.9973,.2123;15.9618,6.3978,.2308;17.1681,7.1342,-.0903;19.6664,4.2882,.168;18.4259,4.9556,.1589;18.4612,6.3839,-.1158;19.6872,7.1122,.1521;-.0351,8.4995,.1606;-1.2303,9.228,.1838;-1.2281,10.6589,.1805;-.0145,11.3795,.0939;2.4429,8.4832,.196;1.2138,9.1886,-.0922;1.2426,10.6696,-.1448;2.4943,11.3638,.1862;4.9001,8.4849,-.2767;3.6478,9.2306,-.1283;3.6954,10.6643,.1611;4.9222,11.353,.2656;7.4151,8.4969,-.1754;6.1579,9.2584,-.2909;6.1585,10.666,.1111;7.3733,11.3368,.2391;9.8339,8.4802,-.1629;8.6262,9.24,.0781;8.621,10.6125,.1776;9.8611,11.3286,.2418;12.3157,8.4746,.079;11.1165,9.2297,-.232;11.0864,10.6613,.0814;12.2883,11.3636,.1592;14.7886,8.516,.1934;13.5574,9.1611,-.1489;13.5316,10.6961,-.194;14.7759,11.3902,.0422;17.214,8.5602,.1766;15.9814,9.2469,.1686;15.9864,10.6713,.0686;17.228,11.3376,.129;19.6627,8.5143,.1922;18.4274,9.2284,.2118;18.4379,10.6492,.2401;19.6738,11.365,.2465;-.006,12.758,.0888;-1.2032,13.4992,.2167;-1.2206,14.8993,.0867;-.0091,15.6037,-.3156;2.4964,12.7595,.2516;1.2632,13.4414,-.1372;1.2844,14.8915,-.2662;2.492,15.6219,.1102;4.9235,12.7703,.3811;3.6955,13.4774,.3323;3.6887,14.9107,.272;4.9217,15.6039,.2678;7.3827,12.7588,.3601;6.1588,13.4731,.3853;6.162,14.8854,.3106;7.3834,15.5609,.1722;9.8522,12.7405,.3194;8.6062,13.4645,.3229;8.5887,14.8636,.1995;9.816,15.591,-.1354;12.301,12.7601,.3286;11.0733,13.4343,.3031;11.0982,14.8448,-.0488;12.3383,15.5769,.086;14.7355,12.7873,.1765;13.5382,13.4818,.278;13.5286,14.9125,.2281;14.7795,15.631,.2511;17.2575,12.7731,-.0861;15.9678,13.523,-.0674;16.0003,14.9412,.2517;17.2181,15.6288,.2976;19.6813,12.7885,.2878;18.474,13.5072,.2226;18.4591,14.9065,.2728;19.6877,15.6096,.2061;.0084,17.0775,-.2046;-1.2318,17.76,.1283;-1.2145,19.1678,.1823;.0258,19.861,.1476;2.4763,17.0243,.1567;1.2691,17.7638,.0571;1.2691,19.1442,.1521;2.5068,19.853,.2105;4.9061,16.9982,.1612;3.7082,17.7238,.2197;3.7195,19.1451,.2038;4.9486,19.8561,.1501;7.4041,16.9718,-.2142;6.1176,17.7151,-.1878;6.161,19.1547,.0308;7.3763,19.8399,.045;9.845,17.0451,.0376;8.6346,17.7387,-.0003;8.6273,19.132,.0239;9.858,19.8368,.1096;12.2929,16.9907,-.2631;11.055,17.7267,-.0073;11.0811,19.1263,.0849;12.3174,19.8427,.1247;14.7915,17.025,.1561;13.5836,17.7383,-.2333;13.5461,19.1712,.0082;14.7523,19.8728,.0263;17.2251,17.0463,.2979;15.9983,17.7421,.1975;16.0045,19.1603,.0427;17.2184,19.8363,.0286;19.6838,17.0464,.2006;18.456,17.7515,.258;18.45,19.1604,.171;19.6784,19.8782,.167;-.0864,16.4101,-1.518;6.7041,17.2573,-1.4549;12.9931,17.3191,-1.5036;1.4258,14.0636,-1.4691;10.459,15.1253,-1.3569;16.6018,13.1975,-1.33;1.2835,9.9079,-1.3809;6.8764,8.9117,-1.4984;13.5262,9.9051,-1.4005;4.1247,8.8155,-1.4641;10.4554,8.8077,-1.4507;17.7908,6.7588,-1.3536;-1.8629,2.5394,-1.4031;5.5046,2.5486,-1.3742;14.105,2.5464,-1.3365;1.302,1.4782,-1.3802;8.6864,1.2155,-1.5352;16.6146,.3994,-1.475;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="76">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.636148498512e-2" y3="-2.200718769244e-2" z3="7.179209115365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.181698370833e0" y3="6.868270498252e-1" z3="4.922482608888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168846259324e0" y3="2.127201628839e0" z3="-1.995786605173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.950690400262e-2" y3="2.889128003969e0" z3="9.261721901202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518483831267e0" y3="-1.120475050781e-2" z3="1.226977190570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270680499830e0" y3="6.887681576854e-1" z3="-1.550345511360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272964413372e0" y3="2.183098417828e0" z3="-8.954132490977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509381695026e0" y3="2.863373306032e0" z3="2.303241893793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950179887306e0" y3="1.602933236612e-3" z3="1.353716144996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711472926819e0" y3="7.102923812172e-1" z3="1.249236709567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684528731060e0" y3="2.133112912907e0" z3="1.549508908596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906446937695e0" y3="2.866136207014e0" z3="-7.035835785353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375949720354e0" y3="-2.696194824858e-2" z3="4.862252163371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181462989362e0" y3="6.714789737677e-1" z3="4.037489314930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202812106004e0" y3="2.115329264764e0" z3="-1.927935221069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415007793072e0" y3="2.844739809661e0" z3="1.239658993176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877575839068e0" y3="-2.018657761753e-2" z3="1.293355292614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634464916763e0" y3="6.986907448252e-1" z3="-2.328657340683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628633422766e0" y3="2.132808505110e0" z3="1.291789386384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849898585980e0" y3="2.835338433278e0" z3="3.246890018074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230311487551e1" y3="-1.704874775089e-2" z3="2.445012018868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106450398521e1" y3="6.878901618777e-1" z3="2.467983805535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106358282763e1" y3="2.129792680234e0" z3="3.068953007332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226376649998e1" y3="2.853135281160e0" z3="2.481925764352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472027969445e1" y3="8.124797635175e-3" z3="2.788269852077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351614807530e1" y3="6.867035655287e-1" z3="1.440332518674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348716614919e1" y3="2.130657584423e0" z3="-7.186071818025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476082155012e1" y3="2.887887783682e0" z3="-5.367008755098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724443094608e1" y3="1.604932814666e-3" z3="-2.256072917426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595116983524e1" y3="7.492573061501e-1" z3="-2.320070213516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599829116876e1" y3="2.160273320303e0" z3="1.063548423383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718987821577e1" y3="2.838201181767e0" z3="1.978513736495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969696996180e1" y3="2.316621528882e-2" z3="1.102742658097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846677981918e1" y3="7.421298884416e-1" z3="6.539442808749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841932807556e1" y3="2.115884503867e0" z3="1.327885279574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964116077859e1" y3="2.861839089174e0" z3="-1.096655432287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221142419985e-2" y3="4.256538004684e0" z3="2.264938217182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232311600772e0" y3="4.970381028761e0" z3="2.185059047768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224766988694e0" y3="6.397122274042e0" z3="2.662869086905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.644941247958e-4" y3="7.099057720281e0" z3="2.818463225818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492736998651e0" y3="4.276611069781e0" z3="3.343429196351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253545287311e0" y3="4.979891717687e0" z3="3.109473342597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238205996243e0" y3="6.378823250355e0" z3="3.112312716468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469948739287e0" y3="7.108967236348e0" z3="2.939248826461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937052374634e0" y3="4.283468576905e0" z3="2.421973370732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720126983437e0" y3="4.977919066370e0" z3="3.651801226383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728634766540e0" y3="6.399332372173e0" z3="3.014077144947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930465175558e0" y3="7.072356614179e0" z3="1.100612203184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395909501239e0" y3="4.234426287362e0" z3="2.336693325906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159745245496e0" y3="4.956902522461e0" z3="2.407991473896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168795716291e0" y3="6.383337377286e0" z3="1.838292960071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390845302538e0" y3="7.061336097845e0" z3="9.914532728559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843845413149e0" y3="4.245971083601e0" z3="3.692699691577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617235564853e0" y3="4.950814640336e0" z3="3.265220138899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610940525231e0" y3="6.364548862734e0" z3="2.351699320615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847822122830e0" y3="7.054599468213e0" z3="1.661835977202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228634230123e1" y3="4.256218592450e0" z3="3.083935917214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106696741220e1" y3="4.960028173688e0" z3="3.772220811083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105541055638e1" y3="6.381011891391e0" z3="3.013962853439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229782713971e1" y3="7.112602521655e0" z3="2.913861559857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475215697042e1" y3="4.311719360922e0" z3="2.228105192217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353197964478e1" y3="4.988967601989e0" z3="2.968821923910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353147328754e1" y3="6.399391975285e0" z3="3.615783500485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476063889348e1" y3="7.106502857691e0" z3="3.443068225423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721416818008e1" y3="4.276622954327e0" z3="1.878211093416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597830638990e1" y3="4.997316604426e0" z3="2.122882616606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596184064876e1" y3="6.397827978566e0" z3="2.308284222264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716813466077e1" y3="7.134176861208e0" z3="-9.027432476698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966636329889e1" y3="4.288168533347e0" z3="1.679511090850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842589240471e1" y3="4.955608474644e0" z3="1.588711377380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846123895597e1" y3="6.383892871655e0" z3="-1.157653153076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968718888556e1" y3="7.112187246647e0" z3="1.521229060728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.510003796432e-2" y3="8.499470799317e0" z3="1.605786232984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230275296979e0" y3="9.227982513168e0" z3="1.837943442531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228091127242e0" y3="1.065894670334e1" z3="1.804611783772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.449117955080e-2" y3="1.137951754326e1" z3="9.385277945532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442864109617e0" y3="8.483242616383e0" z3="1.960061557840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213757284900e0" y3="9.188633536331e0" z3="-9.220682911203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242647121484e0" y3="1.066959779310e1" z3="-1.447551470258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494261765260e0" y3="1.136378793164e1" z3="1.861800695738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900115354913e0" y3="8.484873635558e0" z3="-2.767012202007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647806278466e0" y3="9.230564785706e0" z3="-1.282821908554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695375151558e0" y3="1.066433871637e1" z3="1.610569732788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922165274787e0" y3="1.135296098124e1" z3="2.655952856835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415093174390e0" y3="8.496918644591e0" z3="-1.754278974033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157887933861e0" y3="9.258356196930e0" z3="-2.909084150215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158503250837e0" y3="1.066598366343e1" z3="1.110960570828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373324613473e0" y3="1.133680367845e1" z3="2.391065465488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833939190170e0" y3="8.480216196378e0" z3="-1.629401953286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626164098256e0" y3="9.240028401666e0" z3="7.809087923163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621017153091e0" y3="1.061253421102e1" z3="1.776265134002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861059996243e0" y3="1.132857432898e1" z3="2.418311130594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231571828063e1" y3="8.474596073123e0" z3="7.904826690117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111650270559e1" y3="9.229693476853e0" z3="-2.319563347056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108643884122e1" y3="1.066126665285e1" z3="8.135747989554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228828608901e1" y3="1.136359775051e1" z3="1.592451933121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478863050114e1" y3="8.516033326876e0" z3="1.933667173414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355735020540e1" y3="9.161114141906e0" z3="-1.489019036153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353159757496e1" y3="1.069608145273e1" z3="-1.939966921802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477594426310e1" y3="1.139020923888e1" z3="4.218500628238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721395275330e1" y3="8.560230610881e0" z3="1.766424003796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598144378278e1" y3="9.246922155234e0" z3="1.686003803587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598640790500e1" y3="1.067131971218e1" z3="6.857736922140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722795028450e1" y3="1.133759347007e1" z3="1.289775815693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966271090129e1" y3="8.514254014048e0" z3="1.922054389115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842740829432e1" y3="9.228381724512e0" z3="2.118204692515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843794668205e1" y3="1.064919236669e1" z3="2.401312765210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967376666919e1" y3="1.136502684282e1" z3="2.465389111565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.022829385699e-3" y3="1.275795006248e1" z3="8.882139190659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203193709668e0" y3="1.349924983996e1" z3="2.167447534874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220617350352e0" y3="1.489928335733e1" z3="8.673410076037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.077682810918e-3" y3="1.560371139367e1" z3="-3.155531473127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496433245607e0" y3="1.275946800134e1" z3="2.516497009863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263160148788e0" y3="1.344144156698e1" z3="-1.371936983247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284396240907e0" y3="1.489150514391e1" z3="-2.662029122616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491953547608e0" y3="1.562188645235e1" z3="1.101621017490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923477572043e0" y3="1.277029540840e1" z3="3.810685786448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695537438498e0" y3="1.347735015555e1" z3="3.323302036580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688654490154e0" y3="1.491067274824e1" z3="2.719827578397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921679504434e0" y3="1.560394449662e1" z3="2.678351283105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382713053848e0" y3="1.275880859839e1" z3="3.600643677143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158818494554e0" y3="1.347305390677e1" z3="3.853294842845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162021686847e0" y3="1.488535895880e1" z3="3.106148973284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383395605126e0" y3="1.556093980399e1" z3="1.721711465255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852202118855e0" y3="1.274052302917e1" z3="3.194387913874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606184869755e0" y3="1.346446287688e1" z3="3.228948836401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588680985349e0" y3="1.486359750612e1" z3="1.994888034577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816024731882e0" y3="1.559103520716e1" z3="-1.353918857468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230099342974e1" y3="1.276007252867e1" z3="3.285903971996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107329151938e1" y3="1.343433969963e1" z3="3.030525583901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109818792828e1" y3="1.484477591388e1" z3="-4.883197393347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233830242979e1" y3="1.557688934029e1" z3="8.602603266164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473550498858e1" y3="1.278733749530e1" z3="1.765404368699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353817912290e1" y3="1.348183686789e1" z3="2.779979751449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352857599333e1" y3="1.491245902513e1" z3="2.280837154555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477945669568e1" y3="1.563104039418e1" z3="2.511083236862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725749763229e1" y3="1.277307386192e1" z3="-8.608104520061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596781198445e1" y3="1.352302921388e1" z3="-6.743530376279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600026950710e1" y3="1.494120754768e1" z3="2.516702834703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721807304173e1" y3="1.562881810126e1" z3="2.975733124102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968125789890e1" y3="1.278848003627e1" z3="2.878270370716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847395140035e1" y3="1.350720464709e1" z3="2.225538960453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845906327162e1" y3="1.490645533430e1" z3="2.727533463396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968767088756e1" y3="1.560956679186e1" z3="2.061393564091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.357926603173e-3" y3="1.707745974687e1" z3="-2.046489646484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231769770209e0" y3="1.775996506553e1" z3="1.282994443974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214480644480e0" y3="1.916782904651e1" z3="1.822609463808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.584522996801e-2" y3="1.986102510428e1" z3="1.476367677028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476271194759e0" y3="1.702430313064e1" z3="1.567354298878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269089435459e0" y3="1.776376147042e1" z3="5.712924268791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269066949543e0" y3="1.914417385496e1" z3="1.520959538309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506764568032e0" y3="1.985304297776e1" z3="2.105458044747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906114272180e0" y3="1.699824274522e1" z3="1.611552872505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708182830139e0" y3="1.772376814366e1" z3="2.197047924263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719493927051e0" y3="1.914514328327e1" z3="2.037835427334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948607974639e0" y3="1.985610520109e1" z3="1.500913183383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404075465642e0" y3="1.697184135964e1" z3="-2.141957668017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117649032675e0" y3="1.771513265418e1" z3="-1.878380674531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161049846185e0" y3="1.915473298895e1" z3="3.083840779373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376321516891e0" y3="1.983992761378e1" z3="4.496193525552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844953950046e0" y3="1.704513791515e1" z3="3.756909495544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634592795220e0" y3="1.773868032016e1" z3="-3.350783344981e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627322570533e0" y3="1.913203117246e1" z3="2.392180103412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857992411001e0" y3="1.983683808578e1" z3="1.096003242456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229292882469e1" y3="1.699072370985e1" z3="-2.631126725166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105495803638e1" y3="1.772666520927e1" z3="-7.336232420961e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108107376035e1" y3="1.912632930968e1" z3="8.491293935571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231738987417e1" y3="1.984270948191e1" z3="1.247485015693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479148402172e1" y3="1.702503102415e1" z3="1.560682515442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358356111819e1" y3="1.773827252291e1" z3="-2.333268884334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354606375433e1" y3="1.917119169886e1" z3="8.217203278761e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475229560940e1" y3="1.987278506850e1" z3="2.628900786066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722514256676e1" y3="1.704633444437e1" z3="2.979465612733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599827816507e1" y3="1.774210605974e1" z3="1.974732380820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600453160187e1" y3="1.916029265147e1" z3="4.271864796164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721844732875e1" y3="1.983631367808e1" z3="2.864619115225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968379473077e1" y3="1.704638280176e1" z3="2.005610421038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845598927724e1" y3="1.775151370457e1" z3="2.580384291263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844997176072e1" y3="1.916035301706e1" z3="1.710147089369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967838624748e1" y3="1.987823619557e1" z3="1.670122264172e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.641138257626e-2" y3="1.641014629852e1" z3="-1.517983582689e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.704110138898e0" y3="1.725725446714e1" z3="-1.454871346160e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299310352331e1" y3="1.731909628224e1" z3="-1.503604526311e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.425779023035e0" y3="1.406358524846e1" z3="-1.469106503724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045900366661e1" y3="1.512534862194e1" z3="-1.356860242878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660180502662e1" y3="1.319749062985e1" z3="-1.330023975815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283483669614e0" y3="9.907915545436e0" z3="-1.380912918215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.876403104916e0" y3="8.911687007315e0" z3="-1.498369202424e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352621117551e1" y3="9.905050187574e0" z3="-1.400541958719e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.124660967306e0" y3="8.815501377108e0" z3="-1.464055047796e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045535540600e1" y3="8.807694806987e0" z3="-1.450658148267e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779083157647e1" y3="6.758751979904e0" z3="-1.353607363106e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862921376590e0" y3="2.539365982353e0" z3="-1.403073479955e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504640003464e0" y3="2.548551236991e0" z3="-1.374155286429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410496125510e1" y3="2.546382491916e0" z3="-1.336538543287e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302047963222e0" y3="1.478219419121e0" z3="-1.380156651730e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.686401837384e0" y3="1.215525437891e0" z3="-1.535182376873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661461107868e1" y3="3.994140489656e-1" z3="-1.475027164396e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0164,-.022,.0718;-1.1817,.6868,.0492;-1.1688,2.1272,-.1996;.0295,2.8891,.0926;2.5185,-.0112,.1227;1.2707,.6888,-.155;1.273,2.1831,-.0895;2.5094,2.8634,.2303;4.9502,.0016,.1354;3.7115,.7103,.1249;3.6845,2.1331,.155;4.9064,2.8661,-.0704;7.3759,-.027,.0486;6.1815,.6715,.0404;6.2028,2.1153,-.1928;7.415,2.8447,.124;9.8776,-.0202,.1293;8.6345,.6987,-.2329;8.6286,2.1328,.1292;9.8499,2.8353,.3247;12.3031,-.017,.2445;11.0645,.6879,.2468;11.0636,2.1298,.3069;12.2638,2.8531,.2482;14.7203,.0081,.0279;13.5161,.6867,.144;13.4872,2.1307,-.0719;14.7608,2.8879,-.0537;17.2444,.0016,-.2256;15.9512,.7493,-.232;15.9983,2.1603,.1064;17.1899,2.8382,.1979;19.697,.0232,.1103;18.4668,.7421,.0654;18.4193,2.1159,.1328;19.6412,2.8618,-.1097;.0122,4.2565,.2265;-1.2323,4.9704,.2185;-1.2248,6.3971,.2663;-.0003,7.0991,.2818;2.4927,4.2766,.3343;1.2535,4.9799,.3109;1.2382,6.3788,.3112;2.4699,7.109,.2939;4.9371,4.2835,.2422;3.7201,4.9779,.3652;3.7286,6.3993,.3014;4.9305,7.0724,.1101;7.3959,4.2344,.2337;6.1597,4.9569,.2408;6.1688,6.3833,.1838;7.3908,7.0613,.0991;9.8438,4.246,.3693;8.6172,4.9508,.3265;8.6109,6.3645,.2352;9.8478,7.0546,.1662;12.2863,4.2562,.3084;11.067,4.96,.3772;11.0554,6.381,.3014;12.2978,7.1126,.2914;14.7522,4.3117,.2228;13.532,4.989,.2969;13.5315,6.3994,.3616;14.7606,7.1065,.3443;17.2142,4.2766,.1878;15.9783,4.9973,.2123;15.9618,6.3978,.2308;17.1681,7.1342,-.0903;19.6664,4.2882,.168;18.4259,4.9556,.1589;18.4612,6.3839,-.1158;19.6872,7.1122,.1521;-.0351,8.4995,.1606;-1.2303,9.228,.1838;-1.2281,10.6589,.1805;-.0145,11.3795,.0939;2.4429,8.4832,.196;1.2138,9.1886,-.0922;1.2426,10.6696,-.1448;2.4943,11.3638,.1862;4.9001,8.4849,-.2767;3.6478,9.2306,-.1283;3.6954,10.6643,.1611;4.9222,11.353,.2656;7.4151,8.4969,-.1754;6.1579,9.2584,-.2909;6.1585,10.666,.1111;7.3733,11.3368,.2391;9.8339,8.4802,-.1629;8.6262,9.24,.0781;8.621,10.6125,.1776;9.8611,11.3286,.2418;12.3157,8.4746,.079;11.1165,9.2297,-.232;11.0864,10.6613,.0814;12.2883,11.3636,.1592;14.7886,8.516,.1934;13.5574,9.1611,-.1489;13.5316,10.6961,-.194;14.7759,11.3902,.0422;17.214,8.5602,.1766;15.9814,9.2469,.1686;15.9864,10.6713,.0686;17.228,11.3376,.129;19.6627,8.5143,.1922;18.4274,9.2284,.2118;18.4379,10.6492,.2401;19.6738,11.365,.2465;-.006,12.758,.0888;-1.2032,13.4992,.2167;-1.2206,14.8993,.0867;-.0091,15.6037,-.3156;2.4964,12.7595,.2516;1.2632,13.4414,-.1372;1.2844,14.8915,-.2662;2.492,15.6219,.1102;4.9235,12.7703,.3811;3.6955,13.4774,.3323;3.6887,14.9107,.272;4.9217,15.6039,.2678;7.3827,12.7588,.3601;6.1588,13.4731,.3853;6.162,14.8854,.3106;7.3834,15.5609,.1722;9.8522,12.7405,.3194;8.6062,13.4645,.3229;8.5887,14.8636,.1995;9.816,15.591,-.1354;12.301,12.7601,.3286;11.0733,13.4343,.3031;11.0982,14.8448,-.0488;12.3383,15.5769,.086;14.7355,12.7873,.1765;13.5382,13.4818,.278;13.5286,14.9125,.2281;14.7795,15.631,.2511;17.2575,12.7731,-.0861;15.9678,13.523,-.0674;16.0003,14.9412,.2517;17.2181,15.6288,.2976;19.6813,12.7885,.2878;18.474,13.5072,.2226;18.4591,14.9065,.2728;19.6877,15.6096,.2061;.0084,17.0775,-.2046;-1.2318,17.76,.1283;-1.2145,19.1678,.1823;.0258,19.861,.1476;2.4763,17.0243,.1567;1.2691,17.7638,.0571;1.2691,19.1442,.1521;2.5068,19.853,.2105;4.9061,16.9982,.1612;3.7082,17.7238,.2197;3.7195,19.1451,.2038;4.9486,19.8561,.1501;7.4041,16.9718,-.2142;6.1176,17.7151,-.1878;6.161,19.1547,.0308;7.3763,19.8399,.045;9.845,17.0451,.0376;8.6346,17.7387,-.0003;8.6273,19.132,.0239;9.858,19.8368,.1096;12.2929,16.9907,-.2631;11.055,17.7267,-.0073;11.0811,19.1263,.0849;12.3174,19.8427,.1247;14.7915,17.025,.1561;13.5836,17.7383,-.2333;13.5461,19.1712,.0082;14.7523,19.8728,.0263;17.2251,17.0463,.2979;15.9983,17.7421,.1975;16.0045,19.1603,.0427;17.2184,19.8363,.0286;19.6838,17.0464,.2006;18.456,17.7515,.258;18.45,19.1604,.171;19.6784,19.8782,.167;-.0864,16.4101,-1.518;6.7041,17.2573,-1.4549;12.9931,17.3191,-1.5036;1.4258,14.0636,-1.4691;10.459,15.1253,-1.3569;16.6018,13.1975,-1.33;1.2835,9.9079,-1.3809;6.8764,8.9117,-1.4984;13.5262,9.9051,-1.4005;4.1247,8.8155,-1.4641;10.4554,8.8077,-1.4507;17.7908,6.7588,-1.3536;-1.8629,2.5394,-1.4031;5.5046,2.5486,-1.3742;14.105,2.5464,-1.3365;1.302,1.4782,-1.3802;8.6864,1.2155,-1.5352;16.6146,.3994,-1.475;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2667314</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6778956</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9814067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35876.9252785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.5714321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1107047</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3264050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4855308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1809177</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8598117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6405077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1561816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7906970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7695409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1279412</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8096771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0350680</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1663221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7716365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3509130</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1267536</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7641409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4823743</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1403183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7591330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5514482</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1338240</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7575520</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6308702</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1304191</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7572335</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6987539</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1277142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7571634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7167303</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1278270</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7571189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7346894</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1276619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7571317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7420321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1278676</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7570818</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7559753</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1278101</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7570275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7576003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1279122</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7570876</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7573611</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1279025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7571018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7570820</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1278858</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.757037</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.533049749605e-1 2.154169415206e-2 2.923292418832e-2 -3.671553292068e-1 1.863907666949e-1 -1.017708587781e-1 -7.549227298086e-2 1.902203839292e-2 -8.488866191645e-2 -2.538502774374e-2 -8.747715867629e-2 -4.058909681945e-2 -1.462931576623e-1 4.479099088381e-2 4.847537324416e-2 1.294215776882e-1 -9.193186324997e-2 -1.262189692849e-1 9.474579648905e-2 3.067962742532e-2 3.946687717135e-2 4.117468731157e-2 -1.486457866337e-2 3.005298188665e-2 -1.556839351582e-2 -4.802310420055e-2 5.208742467170e-3 3.873641993175e-2 1.051768680589e-2 -2.720009313884e-2 -4.227344799071e-2 -6.371312129722e-2 -9.803162629721e-2 1.503084428808e-1 1.126707465736e-1 -7.816916504470e-2 -1.041669868650e-1 -3.334678003464e-3 -9.192486743541e-2 -1.995295165574e-2 3.375945176623e-2 1.058001145112e-3 -2.495110252224e-2 3.133877313096e-2 -2.570442323361e-2 5.057884541199e-2 -1.540721402058e-2 -7.872675617952e-2 -2.031285165030e-2 8.027541071577e-2 
-6.640418517401e-3 8.723893766023e-2 -7.203455246557e-2 2.255208030979e-1 -1.040647433679e-1 1.287893110292e-1 -3.210388741824e-1 1.122389487576e-1 -6.965267730248e-2 1.915594713459e-2 -6.423543881079e-2 -2.053239574751e-2 -7.125888826935e-2 -2.613531797920e-2 -7.687770035222e-2 -5.283985092682e-3 8.815746136516e-2 5.170659070834e-2 -5.295355655184e-2 -1.561470344701e-2 2.047841045507e-2 -4.678633598179e-3 -2.061095090459e-2 1.349207716750e-1 -3.073706619527e-2 9.419529718572e-2 -1.199979246381e-1 5.936872269588e-2 1.846240658582e-2 1.347874327294e-1 -7.941620466875e-2 1.242245669267e-2 2.615057489692e-2 -9.125689779379e-2 1.923033158286e-1 -2.208864649727e-1 2.645729874857e-3 -8.037724314016e-2 7.540366822836e-2 -4.174027817456e-2 -3.960429660018e-2 1.052873678488e-1 -1.176855799654e-1 3.304788133959e-2 -1.721113135746e-2 -7.157913345265e-2 2.498952346047e-2 -1.108694641553e-2 -3.294137241608e-2 -4.407964314214e-2 2.784684110523e-2 -6.077112848341e-2 1.347558074850e-1 -8.362387909577e-2 -1.308539482935e-1 
-1.712065928250e-2 6.103919561701e-2 -7.231428792405e-3 3.118581854644e-3 -5.512438187264e-2 1.000817215792e-2 -9.392379244396e-2 3.400621153946e-2 9.301241208343e-2 -8.338360840740e-2 -7.953606227201e-2 7.595792791573e-2 -3.946427680715e-2 1.789760557923e-1 5.496968967917e-3 3.647159374740e-3 -5.448567081466e-2 4.857019780687e-2 2.968593289190e-2 2.362838639771e-1 5.748708475018e-2 1.295170321768e-2 -2.580508343913e-2 1.175852892057e-1 1.303221483100e-1 3.718090565433e-2 1.382078258595e-1 7.346487683978e-2 -3.099582876266e-3 3.658101633844e-2 -5.998368633392e-3 1.764515961508e-1 1.448196373959e-2 -8.597673781271e-2 5.575765952236e-2 -2.179572761375e-2 1.133330735879e-2 8.897951111579e-2 -5.666426000954e-2 -8.468103222688e-2 1.180178373275e-1 5.459890446265e-2 9.916235659855e-3 9.138208969593e-2 2.931540124967e-2 -3.057550762082e-2 -8.775125978708e-2 -8.423106213474e-3 1.396379840240e-2 2.736091369930e-2 -4.987079872053e-2 -5.849140627502e-2 1.030732776879e-1 8.195876212278e-2 -2.339247841586e-2 
1.025786128223e-1 3.067530088872e-2 5.617767638896e-3 -1.110112731198e-1 -3.601114222905e-2 -1.337267175021e-2 9.888961189322e-2 2.626106483769e-2 8.641177326378e-2 3.574510390869e-2 9.346366503503e-2 3.678301887681e-2 7.709348266377e-2 7.398596852660e-2 -4.549475242514e-2 1.016146781833e-1 4.021797814441e-2 -1.621446982707e-1 3.661060780026e-3 -7.608530332033e-3 -4.340584206861e-2 -5.321790695153e-2 7.339830909988e-2 -1.278507913127e-1 4.740956941673e-2 1.024575843653e-1 -1.118300548044e-2 -1.534256089658e-1 8.052884699768e-2 -7.473444664475e-2 -7.428255352974e-2 3.013752012994e-2 4.170824438285e-2 -4.118100326199e-2 -5.775748805805e-3 -5.606542764170e-2 -6.053293504802e-3 1.064563254345e-1 1.187273165170e-1 -5.368411588663e-2 6.810509763402e-2 -2.466077733544e-3 6.058612667126e-2 1.341025622798e-2 7.866534345244e-2 -1.216971654314e-1 1.520956118331e-2 3.418495469874e-2 -3.213223445678e-2 -3.000917173690e-2 1.597438253935e-2 -7.030091000410e-2 -4.723410486872e-2 2.666041835837e-2 7.956990157962e-2 
6.871340731804e-2 1.594649976502e-1 -1.910947502167e-1 7.290770142683e-2 1.752973923822e-2 -1.988039679456e-1 -8.396513265676e-3 -6.332152238315e-2 1.408838330414e-2 3.979882031889e-2 -3.855558574861e-3 -2.902887463976e-3 -7.022119821656e-2 1.586698857748e-1 -5.275821703067e-2 -1.932978061529e-1 3.902123557407e-2 -1.057354513885e-1 1.979890045254e-1 -1.806551400056e-2 9.397064314177e-2 1.819093893266e-2 1.740739048266e-1 1.013547402972e-1 -4.888759140023e-2 7.310431634545e-2 -1.893923393099e-1 -3.195891790074e-2 -1.605091230410e-1 8.701278518732e-2 -1.023886847308e-1 -4.497593991076e-2 4.999079355992e-2 -6.837579961809e-2 9.200210897213e-2 6.241019448006e-3 -2.307921330018e-2 -7.513671578340e-2 -1.690589083460e-1 -1.211877927855e-1 -3.738655801648e-2 -4.008658114140e-3 -8.975441522428e-2 -2.762009121643e-2 6.426634751286e-2 2.930926790448e-2 -1.043342192762e-1 -6.719919621124e-2 1.568655329289e-2 1.162387963843e-1 -1.509359556270e-1 5.365966434618e-2 -3.157151233016e-3 1.092236906779e-1 3.451179898339e-2 
-1.183168492251e-1 -8.546801850236e-2 8.237101910772e-2 -3.308213761748e-2 1.636492451601e-1 -6.410012365007e-2 6.438434461440e-2 -1.093782113091e-1 5.325332147150e-2 -7.882913414632e-2 -7.150831891163e-2 -2.307832115841e-2 9.378675706824e-2 9.677833117491e-2 -1.851555764852e-2 -6.720656970885e-2 -1.101590202779e-1 -1.495607335085e-1 4.486104629965e-2 -4.407814212579e-2 -1.638257891762e-1 -5.438586619931e-2 2.885669087901e-2 -5.695115452098e-2 5.883680569298e-2 3.343224840353e-2 -2.525897283275e-3 9.713232978732e-2 -8.364515947256e-2 1.288643971986e-1 -3.015538908761e-1 -6.148287486244e-2 -4.557207145812e-2 9.530517096207e-2 -9.744190492363e-2 -1.133038673052e-1 4.213885644823e-3 5.691752274673e-2 1.234084022924e-1 9.598076588618e-2 -1.628590625610e-2 -4.683375922053e-2 1.129013991175e-2 -5.193033236892e-2 -4.009563658540e-2 1.155527413867e-1 5.682081779273e-2 2.371288517948e-2 -2.913286785277e-1 2.537194366098e-1 3.842877739829e-2 5.389912044328e-2 8.878645959600e-3 8.724842499604e-2 8.391965339490e-2 
-9.095780200667e-3 8.861384552721e-2 -7.459198842544e-2 -1.323498967577e-1 -8.941433592311e-2 -1.163256048784e-1 -7.312090561086e-4 -5.019754716832e-2 4.973722911221e-2 8.068507624926e-2 -4.872083051859e-2 -8.654934529352e-2 -7.709272338615e-2 -6.440042878972e-2 2.437184306116e-1 -3.478674390772e-1 -8.839699742281e-2 4.396154338647e-2 3.868773879659e-1 -3.726964239013e-1 -3.984065947075e-2 -6.974552727696e-2 -4.594457458599e-2 -1.370426000007e-1 -1.199248689167e-1 7.308292286960e-2 7.971758428404e-2 -8.638399886929e-2 6.844894650249e-2 -4.393130230676e-3 -1.414203223192e-1 1.480202555479e-2 4.657873000874e-2 4.859328356172e-2 1.871994215258e-2 -9.332315083402e-3 7.363534361991e-3 8.897967924314e-2 1.778597666256e-2 -4.915355295067e-2 5.639763087479e-2 -1.221216165805e-1 5.801920503175e-2 -5.979339042866e-2 3.373962044063e-2 -1.649523932674e-2 -1.555331070308e-2 1.463342815416e-1 1.429293010737e-1 -8.417614588226e-2 1.135548425880e-1 -7.877436460248e-2 2.810196321928e-2 -3.415899712975e-3 -6.055934581582e-2 
3.703518237057e-2 1.560037269473e-1 -1.854027922337e-1 -9.642592884058e-2 7.234048618215e-2 -6.047839715168e-2 3.494213254750e-2 -2.274625440416e-1 -4.022078974971e-2 -1.159952871780e-2 -1.116244770563e-1 -9.887825508865e-3 1.954377329401e-2 -5.752109304751e-2 1.756633908379e-1 -8.024137629478e-2 5.359727824902e-2 -3.289862222776e-2 -9.004392661425e-2 -2.318939972669e-1 -7.517886027881e-2 1.443333339748e-1 9.656770008906e-2 -7.782831614828e-2 5.839961721662e-3 -9.631675352579e-2 1.585634353892e-1 -2.224855272554e-2 -6.406141080514e-2 1.263749098426e-1 -1.127320208359e-1 4.015182478226e-3 6.526224881627e-2 2.109653824948e-1 4.543578387281e-2 1.480349777642e-1 3.403516034141e-2 5.623609079076e-2 -4.446827598227e-2 -9.691544690509e-2 -1.442124050652e-1 2.619127766696e-2 -6.638738111743e-2 1.351078468537e-1 -3.380764568431e-2 3.612782371181e-2 -1.528820701636e-2 -1.276116199825e-1 -6.751076961328e-2 1.196057978758e-1 6.820343711743e-2 -1.954524758748e-2 1.985031711785e-2 1.667391912190e-1 -6.488628608515e-2 
6.692393815990e-3 5.076515162608e-2 7.171816148502e-2 1.251223250989e-1 -1.046515428801e-1 8.112863583534e-2 -3.557245321474e-2 -1.421294196895e-1 5.866952121091e-2 -6.666351977929e-2 5.050839980752e-2 -4.462216354080e-3 2.639409222972e-2 -1.346883441285e-1 1.619825513906e-2 -1.441142909471e-1 -7.516244722620e-2 1.378521108071e-2 -1.357365972398e-2 1.878343677190e-2 -2.105372152538e-2 -7.501806375617e-2 6.684057557026e-2 4.163279593118e-2 2.365662776241e-2 -6.638486835706e-2 5.733133852109e-2 -2.427958354890e-2 -1.970369246618e-2 4.873107880044e-2 2.800539498341e-3 1.648417193286e-2 1.668808757636e-2 5.308536083182e-2 4.366568160718e-2 9.672035916488e-2 1.104618238190e-1 1.671158902779e-1 -1.779466935498e-2 -1.295620080637e-1 2.240491989008e-2 8.076110462127e-2 8.187599208737e-2 -9.777811793868e-2 -2.958306521689e-2 2.029928796143e-2 -1.591793054822e-1 -2.192962981721e-1 -3.739098768464e-2 -6.445793535061e-2 -2.247607852277e-3 3.038024359769e-2 8.050564647851e-2 8.057486998037e-2 -6.480183783886e-3 
-1.091223734728e-1 2.644770331396e-2 1.167320821773e-1 -1.255389250974e-1 3.021566118358e-2 1.793376449837e-1 -7.431552580089e-2 -6.987506172350e-2 7.228391862284e-3 8.885641999410e-2 7.215865232344e-2 -5.220060367633e-2 -3.966950765374e-2 -4.690993204210e-2 1.224868168229e-1 9.218023665644e-2 -1.589460607205e-1 -1.479207425672e-1 -7.438716647032e-2 6.811732712779e-2 -1.161043248154e-1 1.686778358212e-1 5.681441013074e-2 1.568289156275e-1 -1.355927667539e-1 4.050468718936e-4 6.706942365009e-2 -2.061870016975e-1 -1.928256069642e-3 8.778831237314e-2 9.662725463394e-2 7.613460443709e-2 1.926203453243e-2 -4.410614078559e-2 1.237535760550e-1 -1.534162612275e-1 7.567113145213e-2 2.526049229205e-2 1.009454904479e-1 -1.017450895732e-1 4.671119835062e-2 -1.236666529771e-1 4.517128025939e-2 9.017678832802e-2 4.350766015365e-2 -1.087668342831e-1 8.363677022399e-2 -1.305838466424e-1 -1.142077164495e-2 3.622656363704e-2 -3.958223942911e-2 -5.239084484948e-2 8.282020972578e-2 7.864068991949e-2 1.461284894194e-1 
3.993163814156e-2 -8.940612807477e-2 5.969727899551e-2 1.121474902856e-1 -1.379780547937e-1 4.097222880106e-3 2.719840447803e-1 -7.111637099308e-2 -6.588148926916e-2 2.090637340355e-2 1.730835115344e-1 -4.753428375696e-2 -1.167821054828e-2 -5.802957548916e-2 1.390208335548e-2 -1.003651627877e-1 2.116627451497e-2 -3.706763784936e-3 -3.652081839522e-2 -2.641159706499e-2 8.150728881045e-2 -3.373877393380e-2 9.775399135330e-2 7.563610692030e-2 1.275956577411e-1 -2.897181989787e-2 1.000713428481e-1 -1.270913000739e-1 3.983849894398e-2 -7.452222471451e-2 2.299471990771e-2 3.234016337398e-3 2.905359893783e-2 -5.979789333027e-2 -7.751815707115e-3 2.220799599774e-2 -4.544865006782e-2 -1.121382204738e-1 -8.028096481793e-2 2.739444230040e-2 -6.460700521261e-2 -7.355374477207e-2 -2.689115529765e-2 -4.601412091927e-2 5.392981005838e-1 1.842192781813e-1 1.167057191596e-2 2.878207873907e-3 -7.184172226865e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.989418466415e-2 6.250594555343e-2 -6.212470635801e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.392981005838e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.546309803247e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.392981005838e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018785486686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879614047677e-1 5.120011170527e-1 4.571083277545e-1 7.579745792085e-1 4.526924896758e-1 5.116003989577e-1 1.822482992723e-1 4.922210371490e-1 4.979918209860e-2 3.433796742646e-2 4.225090564445e-3 3.054495945352e-2 4.607063330507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017844629586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935201345865e-1 5.091785227391e-1 4.641091629683e-1 7.596470034883e-1 4.534587185371e-1 4.787062465065e-1 1.831619775368e-1 5.136999734498e-1 4.577388263322e-2 2.676752033012e-2 4.797402369547e-3 3.564305155897e-2 4.938103288157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986884656168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866798142947e-1 5.881921952592e-1 3.867657687900e-1 5.880224453356e-1 3.867825055101e-1 5.466977129693e-1 2.984610286511e-1 5.163849336057e-1 5.113559311847e-2 6.251963556120e-2 5.950931323558e-2 5.979874265896e-2 5.593496717800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035794401333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077759185469e-1 5.026953081519e-1 4.586747117331e-1 7.708148012851e-1 4.839779750951e-1 5.082830296361e-1 1.803135355585e-1 4.631930489063e-1 4.961760038155e-2 3.113555027754e-2 8.480807232522e-3 2.540936710013e-2 4.542274742850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010466086972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931976190849e-1 5.108504841120e-1 4.510091761690e-1 7.574115019527e-1 4.580799703529e-1 5.092575888150e-1 1.815336206378e-1 4.878832960315e-1 4.803023796038e-2 3.289104330677e-2 4.875346353593e-3 2.862838725004e-2 4.681781494566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986911914056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942740532673e-1 5.855403045917e-1 3.899911643398e-1 5.926786260698e-1 3.937257668406e-1 5.041324840092e-1 2.880653183592e-1 5.564403274708e-1 5.645519706701e-2 5.705048364719e-2 5.860909088197e-2 6.084424398380e-2 4.910485352774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979147662970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893293094904e-1 5.889442806593e-1 3.926681117632e-1 5.765141274387e-1 3.825410168401e-1 5.121025029889e-1 2.884931195948e-1 5.656385409960e-1 5.323989261054e-2 5.100890892368e-2 6.527940658055e-2 6.414734956463e-2 4.924109551875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019315788850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875831900186e-1 5.121974058055e-1 4.561141465705e-1 7.669935059585e-1 4.612888728417e-1 5.011922763601e-1 1.849112091819e-1 4.859814698333e-1 4.779485057150e-2 3.239377007863e-2 5.638932692319e-3 2.969591821580e-2 4.753024072163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990545532426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759144618199e-1 5.196944350633e-1 4.515069658332e-1 7.564321628548e-1 4.309943485349e-1 5.023276780191e-1 1.770027516054e-1 5.129726068681e-1 4.788561459964e-2 3.223484209495e-2 2.454616751755e-3 3.424417702305e-2 4.688087135788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996595918408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733909830365e-1 5.217115597130e-1 4.398981899942e-1 7.478661070515e-1 4.499739034499e-1 5.065928013901e-1 1.826056018610e-1 5.067203950719e-1 4.664431162652e-2 3.430911998839e-2 3.088612863658e-3 3.502552041166e-2 4.876881194983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003854978561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892340219375e-1 5.148777504479e-1 4.332113937951e-1 7.386932954288e-1 4.716528851436e-1 5.156489038934e-1 1.856483120976e-1 4.884146242564e-1 4.653009751054e-2 3.518494159515e-2 6.171360720161e-3 2.916477677203e-2 4.942261496306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975962635230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930053571187e-1 5.855292488947e-1 3.918707611163e-1 5.778228238869e-1 3.866250430216e-1 5.492617282513e-1 2.888627863915e-1 5.267773901462e-1 4.938480788213e-2 5.826539239274e-2 6.505343747988e-2 5.152746133650e-2 5.197639731206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017476573181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021121339375e-1 5.133853504977e-1 4.568182606617e-1 7.509639889266e-1 4.691570624239e-1 5.056686475023e-1 1.698402355386e-1 4.892577812718e-1 4.729349044153e-2 3.274211108165e-2 5.027034310247e-3 2.753851072413e-2 4.767196586354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017251499821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940677128858e-1 5.094107945739e-1 4.588108949204e-1 7.502350191339e-1 4.535046801575e-1 4.832794437025e-1 1.880000498025e-1 5.168340270428e-1 4.523357280808e-2 2.622340398826e-2 4.778839847991e-3 3.620142258171e-2 5.067163837533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985904681020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869262493120e-1 5.887380115173e-1 3.836528537807e-1 5.869719610441e-1 3.841114677303e-1 5.485110082171e-1 3.014748005423e-1 5.156379459133e-1 5.165654805001e-2 6.286475810900e-2 5.852278715836e-2 6.036164011118e-2 5.647464953406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032927604710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057352514736e-1 5.005365730729e-1 4.410665227929e-1 7.607393675636e-1 4.724625126970e-1 5.124268421317e-1 1.953991008250e-1 4.786969580096e-1 4.864854602424e-2 3.444912831548e-2 7.650075040270e-3 2.704640833565e-2 4.807031842833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007778324067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019166540694e-1 5.136150282165e-1 4.530805275573e-1 7.405191440726e-1 4.760223487744e-1 5.060480424638e-1 1.740823419006e-1 4.827991796056e-1 4.596660464596e-2 3.300388076756e-2 6.843040358972e-3 2.641541694611e-2 4.746611468869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002546730885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.464893673848e-1 6.130707791367e-1 3.881067278734e-1 5.613137223696e-1 3.738489570200e-1 5.118560521850e-1 3.310917586694e-1 5.443354330138e-1 5.544688964960e-2 7.306224155343e-2 7.875774838048e-2 7.849134907811e-2 4.667570457028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.937512095548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.574762913277e-1 5.652763847794e-1 4.658258416116e-1 5.960714083516e-1 4.251473447365e-1 4.952597470823e-1 2.061491089330e-1 5.355746168539e-1 4.815016468979e-2 2.777960072122e-2 2.832744787168e-2 4.132709501062e-2 4.514704357858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007206615210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816557935147e-1 5.135288080263e-1 4.422918497343e-1 7.589056447108e-1 4.450723248142e-1 5.104131802316e-1 1.892480500983e-1 5.008281135220e-1 4.876970687041e-2 3.323194224838e-2 4.780165006612e-3 3.098322397225e-2 4.749781246060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995435406560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765107590908e-1 5.200436346518e-1 4.493403289415e-1 7.570330500041e-1 4.429511969188e-1 5.051261854868e-1 1.741710994004e-1 5.056371670510e-1 4.796291508641e-2 3.210938287290e-2 2.009167069633e-3 3.560458376319e-2 4.693593622230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000431306905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802575190075e-1 5.165378905429e-1 4.421521306993e-1 7.578696361948e-1 4.493192632111e-1 4.995961722746e-1 1.820150006947e-1 5.076044478322e-1 4.551951164752e-2 3.229111077279e-2 2.727522528528e-3 3.472445061264e-2 4.981665088597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987719302210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766623232955e-1 5.218434076535e-1 4.395061776258e-1 7.380168711035e-1 4.476762720735e-1 5.076950962406e-1 1.793600947633e-1 5.100504077844e-1 4.588474900008e-2 3.441308611147e-2 2.357291454084e-3 3.556798846465e-2 4.868553663962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015080191496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934625591418e-1 5.093916942244e-1 4.408246297595e-1 7.634671920185e-1 4.705661805535e-1 5.115729451397e-1 1.816436386248e-1 4.834335411652e-1 4.732738523522e-2 3.245274821998e-2 5.710542648116e-3 2.752304223200e-2 4.770409253315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014715225786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962579814958e-1 5.083855718262e-1 4.459996414475e-1 7.513163688327e-1 4.657108124966e-1 5.071308874380e-1 1.863066373947e-1 4.902558527448e-1 4.768010066607e-2 3.465972613497e-2 5.559290893181e-3 2.788277529445e-2 4.756957912046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023205006744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939944703137e-1 5.083198157624e-1 4.636445975996e-1 7.700478093874e-1 4.531808153936e-1 4.789969078647e-1 1.805417393314e-1 5.120375316423e-1 4.631951581720e-2 2.651460203507e-2 4.677161248808e-3 3.552440392058e-2 4.940563642757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982261870526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893836597552e-1 5.889091823275e-1 3.875830607817e-1 5.767349398798e-1 4.028876800458e-1 5.473325304735e-1 2.907681695720e-1 5.173700041554e-1 4.943341896598e-2 6.107850437893e-2 6.141122201127e-2 5.578846654381e-2 5.358103163484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976746801747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859500472096e-1 5.930743989587e-1 3.837342913098e-1 5.838864527947e-1 3.844765779387e-1 5.527584090177e-1 2.809265538569e-1 5.304560744728e-1 5.071631643639e-2 5.855829287457e-2 6.088924221221e-2 5.865583694317e-2 5.266430772206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979223115221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914300901814e-1 5.848152295735e-1 3.808839292783e-1 5.895245684821e-1 3.950181805325e-1 5.487630949284e-1 2.903139588722e-1 5.188103853763e-1 4.975381437202e-2 6.042743302900e-2 6.232878601550e-2 5.356973725365e-2 5.358390732631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986763868555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902818540517e-1 5.856844833433e-1 3.964999470825e-1 5.746121285982e-1 3.863671288611e-1 5.405185663272e-1 3.035241174391e-1 5.223357087783e-1 5.141053932578e-2 6.139925154490e-2 6.348309556604e-2 5.769653505804e-2 5.295051257916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036260125977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.080551889064e-1 5.046297096331e-1 4.757671651937e-1 7.714209080821e-1 4.736459212608e-1 4.712549200433e-1 1.749230103728e-1 4.957965442019e-1 4.681153116950e-2 2.649376209403e-2 8.444818871808e-3 3.031335588961e-2 4.870329025789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997474169624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728937090493e-1 5.198578741036e-1 4.432471261848e-1 7.506756542014e-1 4.478980238972e-1 5.004065397267e-1 1.855577444652e-1 5.076229147595e-1 4.671935234212e-2 3.464042088726e-2 2.056580766052e-3 3.746831900044e-2 4.842991024019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996089962353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767534003777e-1 5.188010269044e-1 4.499996383884e-1 7.534980892865e-1 4.319198553700e-1 5.036952838974e-1 1.791765287268e-1 5.149738476879e-1 4.767757302290e-2 3.416423525564e-2 2.301359776702e-3 3.565501964470e-2 4.747410401417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012678580960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909313465894e-1 5.116836138248e-1 4.465554070346e-1 7.489725359352e-1 4.719629316951e-1 5.122894467695e-1 1.887840293908e-1 4.773811509960e-1 4.957654253601e-2 3.476230715772e-2 6.112524188168e-3 2.813405289707e-2 4.553269194599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011831174910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894782687533e-1 5.124432953648e-1 4.479984968236e-1 7.579333926836e-1 4.666567036526e-1 5.126507670009e-1 1.838418847912e-1 4.779721799029e-1 4.987494842244e-2 3.390841175997e-2 5.523043699525e-3 2.803976103572e-2 4.551002101963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975212428461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934274884725e-1 5.864829892937e-1 3.825581461381e-1 5.795863694588e-1 3.891993590975e-1 5.512801226334e-1 2.878600979138e-1 5.265915365955e-1 5.004416640347e-2 5.954297600037e-2 6.519596286424e-2 5.180207588207e-2 5.164113770720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998233431875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767288031845e-1 5.181241692218e-1 4.533431218469e-1 7.520415204783e-1 4.412191479881e-1 5.061714059744e-1 1.840054233115e-1 5.001387526308e-1 4.912544736642e-2 3.693345513290e-2 2.643155901785e-3 3.247155569785e-2 4.528747314009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998770657632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781157042200e-1 5.173275414524e-1 4.444124854630e-1 7.634637773722e-1 4.462540474523e-1 5.017177643931e-1 1.767743359010e-1 5.066807739235e-1 4.689898120102e-2 3.296551706324e-2 2.462712822238e-3 3.428232406224e-2 4.741469230562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997212422448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750623483470e-1 5.201930577782e-1 4.396036208966e-1 7.533705469462e-1 4.483575004231e-1 5.092673839716e-1 1.769796900549e-1 5.080185754511e-1 4.689786375764e-2 3.528478923566e-2 1.799480846540e-3 3.419910820915e-2 4.817845653044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998400710871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809247265863e-1 5.168011012517e-1 4.501449531223e-1 7.628382982473e-1 4.384838447379e-1 5.027618117074e-1 1.740880381331e-1 5.082981780187e-1 4.789449359071e-2 3.500025290781e-2 1.955843118735e-3 3.244986740208e-2 4.675930204733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997086190303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813415964741e-1 5.174733616567e-1 4.481893439794e-1 7.582754906895e-1 4.440542559638e-1 5.016387961503e-1 1.710609689826e-1 5.086451692345e-1 4.674808378652e-2 3.616346862249e-2 1.823375924753e-3 3.383593329741e-2 4.783634554139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996737464962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828738013075e-1 5.157915171519e-1 4.471692420935e-1 7.651940516038e-1 4.456348155840e-1 5.083808648137e-1 1.681003124315e-1 5.001299401409e-1 4.821119206478e-2 3.490176148821e-2 1.823826903186e-3 3.268526323769e-2 4.584087614117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995027099653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827777408292e-1 5.169593507051e-1 4.419193203924e-1 7.585743736058e-1 4.487420793713e-1 5.132488412049e-1 1.681661898922e-1 4.997459352435e-1 4.881140482169e-2 3.615676664197e-2 1.595805319871e-3 3.250881131018e-2 4.582048031442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991411932745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784283362115e-1 5.178891542668e-1 4.472255021642e-1 7.442967999172e-1 4.427356376289e-1 5.090302886111e-1 1.866240637712e-1 4.993604799226e-1 4.934885651024e-2 3.589242729922e-2 2.550838103152e-3 3.216247455862e-2 4.586707378005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011023902792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921226252874e-1 5.109362202730e-1 4.720925065020e-1 7.492245931531e-1 4.394933705379e-1 4.741159864304e-1 1.874013468261e-1 5.231790978069e-1 4.618883732649e-2 2.579842419619e-2 6.063396722384e-3 3.565306850542e-2 4.875442922459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000078355523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759548450003e-1 5.185477562270e-1 4.452533954946e-1 7.626255067067e-1 4.452726928912e-1 5.036845898440e-1 1.766441990030e-1 5.065418659431e-1 4.727961867861e-2 3.356797554041e-2 1.856104255940e-3 3.520277269643e-2 4.764703324161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994366515409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803753327102e-1 5.180203442209e-1 4.498857625227e-1 7.505730778487e-1 4.454659066558e-1 4.990571251606e-1 1.807999324205e-1 5.066948968931e-1 4.704726953090e-2 3.273693803762e-2 3.392447828995e-3 3.305091505670e-2 4.726656652203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016413850606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995439952218e-1 5.052074304303e-1 4.903812068272e-1 7.493906522343e-1 4.468826365787e-1 4.554775321820e-1 1.922425163835e-1 5.161399941252e-1 4.533795004375e-2 2.531367278694e-2 7.582200039161e-3 3.497073016983e-2 4.794333358331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990274971344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752292225704e-1 5.197655781167e-1 4.414249809441e-1 7.490347324247e-1 4.399982514253e-1 5.118125465227e-1 1.806705301672e-1 5.062204384438e-1 4.815329907093e-2 3.621270332546e-2 2.863899520830e-3 3.255236299878e-2 4.633642581299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992649113400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789397823407e-1 5.195189462711e-1 4.443902406515e-1 7.526948695393e-1 4.437773708305e-1 5.032966613663e-1 1.766428796133e-1 5.098748735309e-1 4.740853821438e-2 3.232750993331e-2 2.455410914759e-3 3.347371049460e-2 4.784831969891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996605926283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753366802272e-1 5.203869712916e-1 4.507581420841e-1 7.518567812087e-1 4.408603687778e-1 5.003235670346e-1 1.779462975511e-1 5.115025895446e-1 4.719567923344e-2 3.237728629069e-2 2.388105590870e-3 3.793956871369e-2 4.773388873410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025913021463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032655197088e-1 5.011696262835e-1 4.745995738945e-1 7.794951003996e-1 4.514470020959e-1 4.682499190397e-1 1.763119335406e-1 5.097771420113e-1 4.562977728359e-2 2.657880540192e-2 5.786071079268e-3 3.531853296364e-2 4.828401776038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993371038056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768084207310e-1 5.190512389379e-1 4.386250210754e-1 7.548152525233e-1 4.429363763283e-1 5.125710531539e-1 1.774627104699e-1 5.081915989415e-1 4.711423630964e-2 3.468411922109e-2 1.706705572186e-3 3.206285591389e-2 4.734144887757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995355281408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787610870840e-1 5.174084067085e-1 4.402397054902e-1 7.622739942743e-1 4.429427876290e-1 5.068043563570e-1 1.767332007933e-1 5.083330633493e-1 4.737151622405e-2 3.266236376605e-2 2.090749481467e-3 3.240736794949e-2 4.732668230117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000943659040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811809630259e-1 5.169188737841e-1 4.531414349301e-1 7.521948792161e-1 4.435992772400e-1 5.019472294978e-1 1.753300536664e-1 5.078300899272e-1 4.798890430507e-2 3.395588013735e-2 2.419754467129e-3 3.740147903995e-2 4.703483980244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021974610682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021150729002e-1 5.043164027077e-1 4.788013753200e-1 7.612094690868e-1 4.519726170554e-1 4.658837623440e-1 1.841093667301e-1 5.128569616574e-1 4.517671839535e-2 2.551567134062e-2 6.309139421021e-3 3.525997988946e-2 4.844807383418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994518469086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796229976627e-1 5.186590798592e-1 4.487913577722e-1 7.511687430301e-1 4.453093317510e-1 5.064986549012e-1 1.755875782321e-1 5.036654868478e-1 4.833431643330e-2 3.513917806339e-2 2.698658272685e-3 3.251226873891e-2 4.653081752098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993612486433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778581468837e-1 5.189804756742e-1 4.414048106183e-1 7.565461793574e-1 4.420179852671e-1 5.071949596266e-1 1.741417581981e-1 5.125710742119e-1 4.685516681298e-2 3.288154261593e-2 1.835292858596e-3 3.311864996977e-2 4.820644433875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993151368340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772967981553e-1 5.195475826004e-1 4.462481404762e-1 7.527986701399e-1 4.432142226921e-1 5.027551415901e-1 1.782214366050e-1 5.084839006310e-1 4.757415776676e-2 3.324508818106e-2 2.877290858511e-3 3.377109185367e-2 4.711784678996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994901142617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762094608976e-1 5.184622168389e-1 4.512506067648e-1 7.499874444199e-1 4.435047366343e-1 5.019220807527e-1 1.856888105971e-1 5.010474258322e-1 4.876091736518e-2 3.601256525419e-2 3.320218748855e-3 3.309191054574e-2 4.564274796537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009071033376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883847858819e-1 5.123184462526e-1 4.615937343872e-1 7.614244141879e-1 4.410031703391e-1 4.787715807808e-1 1.818496052769e-1 5.220058270960e-1 4.618349359386e-2 2.644729991545e-2 5.247000912577e-3 3.489788983589e-2 4.894378491541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997239878102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783321097441e-1 5.181827820433e-1 4.455709633523e-1 7.542151857980e-1 4.480745838716e-1 5.071004776863e-1 1.776250962356e-1 5.031261740542e-1 4.792169542331e-2 3.381553125246e-2 2.608027746108e-3 3.416379594544e-2 4.650345494972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995330232350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791198026292e-1 5.185073087850e-1 4.439423154915e-1 7.608196878515e-1 4.458159828924e-1 5.092479483749e-1 1.716557384998e-1 5.032404583043e-1 4.831006539713e-2 3.399380286413e-2 1.739956902309e-3 3.236899121710e-2 4.656817314033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002069517654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743151687578e-1 5.203888761153e-1 4.459408765312e-1 7.605771770596e-1 4.462601492327e-1 5.002314975244e-1 1.798635295967e-1 5.065157490970e-1 4.675719603203e-2 3.693179078640e-2 2.194319144882e-3 3.390648861738e-2 4.818669915831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001076718692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820288175333e-1 5.162907889346e-1 4.465768415532e-1 7.586309330353e-1 4.505379657080e-1 4.990241863896e-1 1.747200942681e-1 5.062192324432e-1 4.653863371189e-2 3.382173030619e-2 2.325245911005e-3 3.643550535772e-2 4.792674353992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995213845779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738709822668e-1 5.205430221122e-1 4.426656051092e-1 7.505811388439e-1 4.377605839563e-1 5.103700004869e-1 1.818180870989e-1 5.095700776508e-1 4.845111497752e-2 3.439780014138e-2 2.317513947856e-3 3.605542068581e-2 4.681249850136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011338296310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932349129584e-1 5.101807758356e-1 4.361393994909e-1 7.512646379366e-1 4.708504345264e-1 5.157867525377e-1 1.887868809658e-1 4.829260005932e-1 4.792946207152e-2 3.433268678698e-2 5.843730986549e-3 2.690436660969e-2 4.715825501059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983351873365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882682255379e-1 5.879595270877e-1 3.842116764974e-1 5.764941519832e-1 3.958281640114e-1 5.516505074550e-1 2.967888627326e-1 5.196370561960e-1 5.036244224394e-2 6.115921416590e-2 6.473002442469e-2 5.338976447244e-2 5.287225655635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014713867301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899188816662e-1 5.121682001255e-1 4.696092960248e-1 7.612154384973e-1 4.439530149786e-1 4.754684045673e-1 1.804494151433e-1 5.171584502242e-1 4.621951655175e-2 2.574996120102e-2 5.009646195891e-3 3.894132459122e-2 4.885231753373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016960411786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914344742832e-1 5.111835845923e-1 4.738940924474e-1 7.630289796524e-1 4.350078504889e-1 4.728318233179e-1 1.790593992747e-1 5.253108352249e-1 4.642833536642e-2 2.617703059309e-2 4.663407757251e-3 3.887832756984e-2 4.906227121766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979641350034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878250458954e-1 5.877987817837e-1 3.871168123524e-1 5.852795462212e-1 3.839267227921e-1 5.475131417405e-1 2.939561340119e-1 5.248014988253e-1 5.116907501976e-2 5.955921916222e-2 6.096778637533e-2 5.568680534785e-2 5.404078050587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015022972915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941666090718e-1 5.089369741800e-1 4.391468761327e-1 7.596396969447e-1 4.674370676537e-1 5.127776291858e-1 1.861353081687e-1 4.859288887378e-1 4.759819003711e-2 3.311501772854e-2 5.302251755277e-3 2.758535363573e-2 4.725310968358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009156620209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920308157865e-1 5.090247679599e-1 4.559326601665e-1 7.615547101374e-1 4.421571572465e-1 5.044097517282e-1 1.819616057841e-1 4.996550141791e-1 4.883681885819e-2 3.218857724354e-2 5.294297325078e-3 2.942359681816e-2 4.668684697559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997586249072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741884599209e-1 5.207180432940e-1 4.337012401813e-1 7.533723346802e-1 4.537192354320e-1 5.118744216217e-1 1.776589867743e-1 5.067895900608e-1 4.660696384567e-2 3.442067318545e-2 2.228945458552e-3 3.348924257690e-2 4.881811204012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995139415307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739760186661e-1 5.200348027463e-1 4.351447648009e-1 7.566820765494e-1 4.530084259763e-1 5.092568826846e-1 1.770392644507e-1 5.056043689314e-1 4.596937984284e-2 3.399772956572e-2 2.511540900278e-3 3.314990134237e-2 4.876425885036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016128386013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957125787287e-1 5.093273706252e-1 4.629141235897e-1 7.576361040209e-1 4.464756738302e-1 5.095192892380e-1 1.804823489362e-1 4.905197453414e-1 5.016161800443e-2 3.439185639250e-2 4.458892968092e-3 2.857091908934e-2 4.595786524834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035788312922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042231396838e-1 5.108602468374e-1 4.725135969754e-1 7.656205003238e-1 4.998085808738e-1 4.981564818976e-1 1.712643888602e-1 4.520329326539e-1 4.965985021581e-2 3.052291068313e-2 1.066321104567e-2 2.464647965676e-2 4.581599321447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982444354309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870989804532e-1 5.897804648639e-1 3.854112417230e-1 5.693395949881e-1 3.998818927927e-1 5.224328391638e-1 2.905156568988e-1 5.558871460195e-1 5.382348362414e-2 5.244650131175e-2 6.323305058036e-2 6.327699086646e-2 4.931651102301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993957639906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958337029842e-1 5.852102998209e-1 3.939861959252e-1 5.824864905268e-1 4.000489016965e-1 5.110290084362e-1 2.943174818553e-1 5.474436921429e-1 5.641800696509e-2 5.738281369956e-2 5.959257492769e-2 6.207669671550e-2 4.813177421052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024611274242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995717633063e-1 5.077278543110e-1 4.660374254676e-1 7.540625967014e-1 4.625222343770e-1 5.013126141484e-1 1.837713113611e-1 4.849643946911e-1 4.932180057439e-2 3.373887493081e-2 5.232724396711e-3 2.947404080175e-2 4.687363917469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985994361780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961999468635e-1 5.839739439263e-1 3.950517819034e-1 5.950387352421e-1 3.774274521003e-1 5.399380401413e-1 2.928313497208e-1 5.261109344626e-1 5.239245227676e-2 5.702921964585e-2 5.565066801555e-2 5.945217557961e-2 5.489766190180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969917356796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855260552339e-1 5.931746437322e-1 3.832988796098e-1 5.496098011592e-1 4.069153329347e-1 5.491804650879e-1 2.987814396624e-1 5.212533891628e-1 4.696273828688e-2 6.240129495905e-2 6.841381724135e-2 5.122927746126e-2 5.317022226412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021909839489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003980600152e-1 5.048433355494e-1 4.689523827472e-1 7.658432592091e-1 4.530018840517e-1 4.744779169921e-1 1.821017016114e-1 5.092892405252e-1 4.595846999519e-2 2.620598393374e-2 5.773630393289e-3 3.580694269084e-2 4.925703177461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993179970544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777478951031e-1 5.180458048461e-1 4.550678679509e-1 7.542776475690e-1 4.410918137099e-1 4.960164713842e-1 1.798112154609e-1 5.062019180683e-1 4.768317566890e-2 3.124573277694e-2 3.195226582217e-3 3.619674462431e-2 4.659845679963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975306517242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869270876607e-1 5.920434924034e-1 3.829443290522e-1 5.681209022016e-1 4.102678249208e-1 5.500993653325e-1 2.862363189057e-1 5.205696526044e-1 4.740362647293e-2 6.068975841661e-2 6.516752445817e-2 5.114021124730e-2 5.369642356570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995225467139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991054373528e-1 5.824603355353e-1 3.953043017923e-1 5.956678414031e-1 3.893927924501e-1 5.384922324695e-1 2.924083357186e-1 5.199810418332e-1 5.153309650939e-2 5.882741194520e-2 5.914300979623e-2 5.822002146857e-2 5.468960886457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018433806371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004861502202e-1 5.046513308267e-1 4.905168903749e-1 7.551305193327e-1 4.491441434198e-1 4.538797608653e-1 1.898819369232e-1 5.142253163960e-1 4.518726304634e-2 2.461440660850e-2 7.516203612535e-3 3.542955946529e-2 4.777032527925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996046385460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833653658176e-1 5.166580921103e-1 4.489552744289e-1 7.546698287657e-1 4.474162597920e-1 4.988424062063e-1 1.775921975000e-1 5.051962532710e-1 4.699081886822e-2 3.226953052809e-2 3.148865833664e-3 3.370898391816e-2 4.723250842012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977002124673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860924030419e-1 5.908114335580e-1 3.898936579715e-1 5.731464276736e-1 3.901340554887e-1 5.468939587561e-1 2.941513974372e-1 5.253040961013e-1 4.899366831047e-2 5.937085855004e-2 6.502107863320e-2 5.416557599076e-2 5.302351316043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028141796480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997558477533e-1 5.095333278870e-1 4.393716997262e-1 7.657699484853e-1 5.032118916743e-1 5.163729804411e-1 1.785070107567e-1 4.554097923175e-1 4.878422501710e-2 3.165908532850e-2 9.729015136927e-3 2.370024791416e-2 4.633672404189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993482214335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778890904004e-1 5.179923813289e-1 4.549319185032e-1 7.432419451409e-1 4.383210821154e-1 5.049836422718e-1 1.885391482167e-1 5.010649598675e-1 4.944995811837e-2 3.565726024579e-2 3.427150094288e-3 3.272225062331e-2 4.526142740900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990784756075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746745909871e-1 5.207988822009e-1 4.467248022873e-1 7.503562974064e-1 4.430756729354e-1 5.047768147253e-1 1.790431238621e-1 5.071174339373e-1 4.776002204698e-2 3.316696915149e-2 2.947431231461e-3 3.352181170818e-2 4.682090359481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033433886384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128025821975e-1 5.017070160136e-1 4.604538361866e-1 7.563315300381e-1 4.823281706813e-1 5.040903677287e-1 1.876578962847e-1 4.673921936314e-1 4.892543314739e-2 2.963300452810e-2 1.036032137531e-2 2.607440304405e-2 4.567713152691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986021791064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823194572889e-1 5.888648294741e-1 3.901015548443e-1 5.777947606982e-1 3.890258234086e-1 5.425362589910e-1 3.064953069180e-1 5.190550255468e-1 5.059388059306e-2 6.284167305196e-2 6.171160978226e-2 5.878031869076e-2 5.590129177629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020650839943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007028254512e-1 5.054955529556e-1 4.734665366005e-1 7.537370702264e-1 4.528336107075e-1 4.706402960539e-1 1.895437502488e-1 5.116539415615e-1 4.571298183317e-2 2.594154357400e-2 6.449409217743e-3 3.572320937709e-2 4.875011213587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018902187620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962917729118e-1 5.068123150089e-1 4.653924694307e-1 7.571203075914e-1 4.532897063464e-1 4.942034941055e-1 1.918619050965e-1 4.914215015210e-1 4.831105628717e-2 3.107120150881e-2 6.525412589647e-3 3.081269478204e-2 4.578835043999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015150367506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875018813043e-1 5.106049282286e-1 4.585711370940e-1 7.636525996353e-1 4.488942457629e-1 4.969617587848e-1 1.898952950378e-1 4.955499187463e-1 4.817336344435e-2 3.166903886161e-2 6.333253869524e-3 3.082580206625e-2 4.651714467070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988044432853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933913927517e-1 5.841499570989e-1 3.899676682931e-1 5.826892315128e-1 3.922258678517e-1 4.935867731760e-1 2.960449992564e-1 5.690501621976e-1 5.347433986894e-2 5.033614656542e-2 6.600867602096e-2 6.577623474919e-2 5.134298351038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992287152628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989287256926e-1 5.812839297873e-1 3.917786338168e-1 5.921088384730e-1 4.031189833984e-1 4.866021954377e-1 2.972292774173e-1 5.562789001800e-1 5.557892668105e-2 5.384587221271e-2 6.147826652415e-2 6.340740107476e-2 5.064720193186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005318870450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911500652715e-1 5.113829834781e-1 4.539369267128e-1 7.495970237700e-1 4.415435568915e-1 5.039892897665e-1 1.915349349623e-1 4.976091312619e-1 4.884249814044e-2 3.307832508539e-2 5.858921407759e-3 3.053442508569e-2 4.626078861649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016816997809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890605889105e-1 5.120487700712e-1 4.688965803509e-1 7.610108683651e-1 4.423180624488e-1 4.778708374062e-1 1.828395060997e-1 5.205527370954e-1 4.637760134884e-2 2.592714759012e-2 4.944364612950e-3 3.602829065855e-2 4.894164285099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996785937919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747026680279e-1 5.210867724853e-1 4.348918872224e-1 7.529335254151e-1 4.458557151828e-1 5.108359762324e-1 1.802549743485e-1 5.083234719327e-1 4.719834248825e-2 3.394901804359e-2 2.513829252854e-3 3.575014350038e-2 4.848961378731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995913459328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754237602690e-1 5.207527144150e-1 4.473518817293e-1 7.496298192648e-1 4.427139206842e-1 5.007665980745e-1 1.818541022015e-1 5.100051232986e-1 4.675075478861e-2 3.367941885957e-2 3.529556506076e-3 3.500482241769e-2 4.845098681934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016125965960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953152197847e-1 5.084492737786e-1 4.653000873774e-1 7.633161904196e-1 4.427750256359e-1 4.804224213308e-1 1.797058468928e-1 5.186318206331e-1 4.621621543838e-2 2.676717553786e-2 4.727316083929e-3 3.561620995857e-2 4.888316308795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992658336228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735273306492e-1 5.219966972515e-1 4.440000782203e-1 7.486024813444e-1 4.414141398976e-1 5.113605863428e-1 1.784472697466e-1 5.077996139306e-1 4.839687140735e-2 3.434635798901e-2 2.290827678455e-3 3.360089641482e-2 4.687518535497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992978802917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714662674121e-1 5.221155845643e-1 4.440382078221e-1 7.486946234586e-1 4.327348830025e-1 5.064237141621e-1 1.815763543726e-1 5.199541694035e-1 4.776715031192e-2 3.351740395345e-2 2.318334837015e-3 3.446336456848e-2 4.790874504800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996510781742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774212268651e-1 5.183770166574e-1 4.441115768138e-1 7.614496095226e-1 4.419357900954e-1 5.058094395240e-1 1.743528995462e-1 5.083121045987e-1 4.724085973983e-2 3.334216876831e-2 1.848400369407e-3 3.488694242962e-2 4.742274681198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997372827821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794546324879e-1 5.178512230579e-1 4.425117598525e-1 7.601503215380e-1 4.433980332084e-1 5.084212159134e-1 1.730989883662e-1 5.088674699972e-1 4.699752201946e-2 3.298364906236e-2 1.820179919602e-3 3.425831867546e-2 4.755951372283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018944864963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946771390023e-1 5.087747426815e-1 4.632894228352e-1 7.599793779051e-1 4.481990276250e-1 5.056999981529e-1 1.811953776721e-1 4.919034344296e-1 5.008655608052e-2 3.535267753900e-2 4.906719357729e-3 2.881444420447e-2 4.606594747715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994269921487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727306691021e-1 5.209211338443e-1 4.371999540355e-1 7.519419931587e-1 4.538107247521e-1 5.119647979607e-1 1.818547803298e-1 4.984480859824e-1 4.754351104006e-2 3.589740794315e-2 2.888767588979e-3 3.181923619033e-2 4.724885955849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018165880061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961197924246e-1 5.071128176421e-1 4.560993648115e-1 7.488350744233e-1 4.769702322128e-1 5.052800422719e-1 1.932637355308e-1 4.727172164170e-1 4.752590863569e-2 3.207756087596e-2 7.502450845205e-3 2.841859686019e-2 4.624308710956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996649611745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995744634435e-1 5.812267310463e-1 3.996665412666e-1 5.945081623437e-1 3.909347615520e-1 5.098869772174e-1 2.945865908132e-1 5.447599897879e-1 5.741357130373e-2 6.015521639425e-2 5.800471245912e-2 5.706391512915e-2 4.886797898789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018983931219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927565898594e-1 5.127274358309e-1 4.685415644985e-1 7.540331254439e-1 4.714397213423e-1 4.958278979608e-1 1.850128874980e-1 4.764230341532e-1 4.811502576972e-2 3.341492974333e-2 7.103399290960e-3 2.696423948961e-2 4.662408033854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976856716122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847255942566e-1 5.930184477495e-1 4.101968488036e-1 5.537420150085e-1 3.864306822032e-1 5.148144052307e-1 2.963385382815e-1 5.573509955574e-1 5.259633096421e-2 4.956775406633e-2 6.726660064910e-2 6.412462336348e-2 4.668387998786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986188337331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940754355444e-1 5.870278201458e-1 3.891403400136e-1 5.966540640975e-1 3.872210361494e-1 5.226756820407e-1 2.865500817836e-1 5.453399224315e-1 5.814934778826e-2 6.115483193667e-2 5.514498521090e-2 5.422812525125e-2 4.882666493783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018727398178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948528803338e-1 5.074696945150e-1 4.523014945201e-1 7.545688697984e-1 4.820722567255e-1 5.093504032474e-1 1.900732472965e-1 4.668679684051e-1 4.786684914706e-2 3.322762714497e-2 7.134299874605e-3 2.735916092446e-2 4.558264624491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992510579112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822915342614e-1 5.167915766889e-1 4.481248050322e-1 7.591077232964e-1 4.391515478029e-1 5.032894289750e-1 1.722850177927e-1 5.104505237226e-1 4.728897850218e-2 3.170959291875e-2 2.007383060838e-3 3.259937362334e-2 4.741309343497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990843842937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779270167727e-1 5.189693867175e-1 4.376571035069e-1 7.492185427115e-1 4.465098130147e-1 5.085657960712e-1 1.816898203221e-1 5.061425773589e-1 4.615567316088e-2 3.290800967958e-2 2.808444043822e-3 3.354939055912e-2 4.874226901824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994783746690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773382259720e-1 5.202369181149e-1 4.410465650151e-1 7.477926450610e-1 4.507788187017e-1 5.054634825503e-1 1.806393358471e-1 5.065531127723e-1 4.590229868711e-2 3.313836212471e-2 3.101801510315e-3 3.387807600134e-2 4.891410433237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994100462704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763469039202e-1 5.192985376348e-1 4.495966643716e-1 7.527319574039e-1 4.352836216620e-1 5.075763624635e-1 1.790248247097e-1 5.093378496429e-1 4.827595567661e-2 3.316334016747e-2 2.799037150914e-3 3.380711834382e-2 4.685828955683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993918555821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813128278786e-1 5.169585590414e-1 4.452289728042e-1 7.589450512173e-1 4.446720968651e-1 5.029755666726e-1 1.732060172602e-1 5.087147998551e-1 4.668153913187e-2 3.269419399693e-2 2.016925481368e-3 3.268421802940e-2 4.782778758643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995833026868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797247537242e-1 5.178818745193e-1 4.428497895440e-1 7.579365223858e-1 4.449872035177e-1 5.103877358291e-1 1.742845961174e-1 5.063343777848e-1 4.750769229728e-2 3.249891908124e-2 1.749043737305e-3 3.235799694215e-2 4.733252138762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994647814760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772094640379e-1 5.188098685749e-1 4.479586830804e-1 7.536350641832e-1 4.442853944814e-1 5.042504077678e-1 1.803449590026e-1 5.041223160479e-1 4.798536575120e-2 3.277168224973e-2 2.899792079471e-3 3.364125860647e-2 4.673355889758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018427147225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974937749548e-1 5.078601446708e-1 4.808980746355e-1 7.469306068563e-1 4.465164740502e-1 4.672223986271e-1 1.907244419242e-1 5.178299893884e-1 4.575239436050e-2 2.489527048607e-2 6.931646186613e-3 3.684534497129e-2 4.852658611363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995611691135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788995242669e-1 5.186521815078e-1 4.450035693566e-1 7.568453458438e-1 4.491432080625e-1 5.054515923403e-1 1.760551564507e-1 5.015134078000e-1 4.804252335330e-2 3.336161976154e-2 2.470585322602e-3 3.361855128012e-2 4.655442578905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995325355836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793479101508e-1 5.176599195402e-1 4.487793875825e-1 7.574595769455e-1 4.421009258023e-1 5.035670342511e-1 1.770399617388e-1 5.051638371759e-1 4.804201654863e-2 3.377059629329e-2 2.604221916225e-3 3.306111654355e-2 4.672885134712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019127035802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973224599991e-1 5.080617780469e-1 4.492581894260e-1 7.576944918269e-1 4.759435916290e-1 5.031531554313e-1 1.846763638764e-1 4.807690299921e-1 4.749398969707e-2 3.301434957317e-2 5.713420594380e-3 2.878283638883e-2 4.724337932105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989190823520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950155627898e-1 5.860575559682e-1 3.847748797027e-1 5.902650667459e-1 4.012628732760e-1 5.449585338082e-1 2.891509432319e-1 5.147787588517e-1 5.026632140361e-2 6.249666100494e-2 5.746914842920e-2 5.743524084593e-2 5.525927746199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996950519026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746192119395e-1 5.203108070796e-1 4.486884354148e-1 7.576332183699e-1 4.408566476728e-1 5.006851534616e-1 1.795383643610e-1 5.080131319163e-1 4.770256712860e-2 3.428483397045e-2 2.078190420882e-3 3.507850070144e-2 4.746145658943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008804260571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879521844060e-1 5.137513598318e-1 4.725192709372e-1 7.566441680963e-1 4.441821229772e-1 4.698952144480e-1 1.832007978088e-1 5.192700323642e-1 4.581907786336e-2 2.522098545372e-2 6.029720969568e-3 3.535704301968e-2 4.896228239541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974251655113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925288463870e-1 5.886383439610e-1 3.951881568473e-1 5.736302275708e-1 3.850214891786e-1 5.471142501157e-1 2.841184021111e-1 5.292408245077e-1 5.011574831793e-2 5.681959196322e-2 6.401184986538e-2 5.657949969751e-2 5.124442459003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036874120695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134280276667e-1 5.003105167511e-1 4.781969586542e-1 7.681865970681e-1 4.703106292616e-1 4.682200855522e-1 1.798629737013e-1 4.975296582914e-1 4.656297962690e-2 2.652688835776e-2 9.324407105646e-3 3.000701965948e-2 4.840737899871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023534754595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914138066065e-1 5.107908575705e-1 4.459086828543e-1 7.676747095400e-1 4.697052199800e-1 5.046380244195e-1 1.779152568876e-1 4.895563560130e-1 4.736851277312e-2 3.656051995598e-2 4.994148296467e-3 2.884091880969e-2 4.816774088878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002937302496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819230787676e-1 5.151064496965e-1 4.417671982259e-1 7.666376625317e-1 4.508521328277e-1 5.046143234164e-1 1.741526267391e-1 5.012947651303e-1 4.666132656616e-2 3.483922832097e-2 1.818656001089e-3 3.563321899003e-2 4.763663528207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999971078090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750429338837e-1 5.186715278545e-1 4.457679868352e-1 7.510975919419e-1 4.476207176525e-1 5.005260058470e-1 1.852313144107e-1 5.072911815382e-1 4.694530656373e-2 3.480904761274e-2 2.608671121305e-3 3.636603582228e-2 4.799275700577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993002259805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751145727624e-1 5.208051939145e-1 4.446659425311e-1 7.485378698470e-1 4.400112788678e-1 5.106499489141e-1 1.813221631902e-1 5.053134471267e-1 4.907892842104e-2 3.375970783294e-2 2.406136787592e-3 3.483865285454e-2 4.649841675558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979819560240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900483857079e-1 5.864438967443e-1 3.856493229050e-1 5.867781897140e-1 3.948792825838e-1 5.485411091348e-1 2.886263387676e-1 5.201077968325e-1 5.034503771914e-2 6.035009097576e-2 5.927416108852e-2 5.507373475001e-2 5.370221331688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985971814411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890545715740e-1 5.872183214413e-1 3.897404679352e-1 5.789066803954e-1 3.896943008648e-1 5.470318593765e-1 2.955777518224e-1 5.235687268108e-1 5.046194502672e-2 6.054425799553e-2 6.476506842424e-2 5.674626361047e-2 5.266159913335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014003122841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911662566662e-1 5.119586857449e-1 4.705062405781e-1 7.591678221932e-1 4.437492744755e-1 4.728732271351e-1 1.824229609504e-1 5.208794175007e-1 4.654952482304e-2 2.538774997690e-2 5.392901439493e-3 3.524966808280e-2 4.869939327449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996102025316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776745010243e-1 5.186963776704e-1 4.444875901586e-1 7.554895364839e-1 4.472581658294e-1 5.070964586641e-1 1.775202962494e-1 5.036936120337e-1 4.809412191989e-2 3.348903835681e-2 2.320140026122e-3 3.364568272021e-2 4.663650417966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997937945899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797136696252e-1 5.182880138605e-1 4.435092669815e-1 7.599418112645e-1 4.441959438895e-1 5.062727579522e-1 1.744901609785e-1 5.080862131817e-1 4.712439428537e-2 3.285975532292e-2 1.809608404877e-3 3.351384810687e-2 4.813250204503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012492172373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929175538741e-1 5.098114013066e-1 4.413472011608e-1 7.564788919269e-1 4.735951621514e-1 5.122643685907e-1 1.837276747290e-1 4.810708739148e-1 4.785059874784e-2 3.351485903554e-2 5.501811115137e-3 2.756598758272e-2 4.684578823697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994379387524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771291374246e-1 5.198354610194e-1 4.485909607930e-1 7.528971585294e-1 4.405426213334e-1 5.080230309238e-1 1.765560479502e-1 5.060880352642e-1 4.845085085530e-2 3.361447329984e-2 2.465186297073e-3 3.352372935789e-2 4.666269447556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993140407985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803832574699e-1 5.184793761774e-1 4.410240223690e-1 7.520877052036e-1 4.488724512359e-1 5.045272879317e-1 1.776705614842e-1 5.063902931472e-1 4.585292301308e-2 3.316906863419e-2 2.784086139141e-3 3.300916454780e-2 4.889021063190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977414352640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896388331713e-1 5.876424824815e-1 4.139244655756e-1 5.683175042637e-1 3.883672264899e-1 5.026670468694e-1 2.906813591079e-1 5.583349638578e-1 5.271438345377e-2 4.917940532065e-2 6.634716330408e-2 6.237615705556e-2 4.722336168906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015389790190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942497492244e-1 5.101793276824e-1 4.589227407266e-1 7.528495839691e-1 4.599681452912e-1 5.047369792320e-1 1.853568851107e-1 4.872949730608e-1 4.772493271833e-2 3.242496808490e-2 6.373938622268e-3 2.843480718079e-2 4.687275928656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997665017881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755886474284e-1 5.193769786613e-1 4.424971715170e-1 7.588713336058e-1 4.413570356821e-1 5.090044818911e-1 1.760870379394e-1 5.106096224160e-1 4.752684014096e-2 3.471567113504e-2 1.660995638001e-3 3.269935195538e-2 4.766984987067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001193457966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792298372706e-1 5.166051782801e-1 4.479817723493e-1 7.642134591946e-1 4.404869881771e-1 5.073463362943e-1 1.751487958596e-1 5.051891975944e-1 4.837787038819e-2 3.575791766493e-2 1.766778842412e-3 3.280489683872e-2 4.628442921116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994919777334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743829465716e-1 5.203788440215e-1 4.374010967891e-1 7.519319726223e-1 4.496953096416e-1 5.139406966660e-1 1.794692226789e-1 5.012885668994e-1 4.775213361572e-2 3.622365956764e-2 2.412155975282e-3 3.281126900791e-2 4.723190327719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018667628630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958356426073e-1 5.069399519264e-1 4.634567323685e-1 7.666240194229e-1 4.522011404673e-1 5.046779453191e-1 1.798794326394e-1 4.860200419723e-1 4.963238033535e-2 3.386041012339e-2 5.515945224185e-3 2.887640866636e-2 4.514757755708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002414082279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807843976933e-1 5.168276130094e-1 4.510144368611e-1 7.602025645933e-1 4.393402311332e-1 5.091124405407e-1 1.740603585576e-1 5.045070466561e-1 4.936746717334e-2 3.680501574022e-2 1.835841651095e-3 3.311092708709e-2 4.544574158281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999706147341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746092421195e-1 5.198267082203e-1 4.439627332088e-1 7.620658300702e-1 4.469807339330e-1 5.053674128594e-1 1.746729176111e-1 5.074272496820e-1 4.726937703682e-2 3.551308957263e-2 1.711982027376e-3 3.255685470214e-2 4.774201629791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012860371932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912750557816e-1 5.111923238736e-1 4.417846764876e-1 7.452178751310e-1 4.745702808062e-1 5.133700961386e-1 1.897651242782e-1 4.828690885570e-1 4.770661269174e-2 3.386719516116e-2 6.529555433887e-3 2.768308952588e-2 4.702939806528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997413209143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788165249592e-1 5.179090786285e-1 4.382361254090e-1 7.595145918588e-1 4.425567765379e-1 5.105274187132e-1 1.757376466114e-1 5.100083913294e-1 4.705785452613e-2 3.329614879253e-2 1.775455450158e-3 3.370943670459e-2 4.826775962170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995514257864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776173460911e-1 5.194607998787e-1 4.411533410907e-1 7.539631314435e-1 4.445872906991e-1 5.089699870628e-1 1.742265114853e-1 5.110385135561e-1 4.719949345080e-2 3.364834116394e-2 1.759170437396e-3 3.390338048901e-2 4.798695101533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998590690588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786499664506e-1 5.177021638639e-1 4.423208921802e-1 7.593464037147e-1 4.402259162740e-1 5.088219572867e-1 1.775652445560e-1 5.099867822793e-1 4.792731580368e-2 3.302728408789e-2 2.110694440323e-3 3.385945513919e-2 4.704661451134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989332169514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905371729297e-1 5.858838351673e-1 4.047030056817e-1 5.824502436623e-1 3.898677242116e-1 5.364538231794e-1 2.964115523874e-1 5.202560542373e-1 5.099501791265e-2 5.884777795826e-2 6.156567119168e-2 5.882528133849e-2 5.253500965637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976066983406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863236079347e-1 5.881863342038e-1 3.825893041246e-1 5.782798081308e-1 3.983266220029e-1 5.500758562903e-1 2.919055186570e-1 5.220105850569e-1 4.862886767118e-2 6.185448074380e-2 6.230870931831e-2 5.191064936550e-2 5.366663990568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017335265121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958804710892e-1 5.069883986002e-1 4.611795232010e-1 7.646308959366e-1 4.492417317179e-1 4.801093025262e-1 1.811681375609e-1 5.167979905633e-1 4.647784608994e-2 2.669937701163e-2 4.756993179711e-3 3.451382085485e-2 4.889077678926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993561480094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727464287801e-1 5.209363449672e-1 4.460689234364e-1 7.505677341404e-1 4.351070039484e-1 5.092015229088e-1 1.806339596901e-1 5.115864858077e-1 4.913328841832e-2 3.393042931270e-2 2.274177936159e-3 3.449600327056e-2 4.687917747733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023445137803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952438864529e-1 5.091332032623e-1 4.621671834882e-1 7.655585629065e-1 4.550563331815e-1 4.807474423551e-1 1.763826099833e-1 5.143307082318e-1 4.626705344944e-2 2.704078148975e-2 3.325102821914e-3 3.763870104276e-2 5.055356913730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017001618850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966600230947e-1 5.082342766470e-1 4.401752383773e-1 7.617876644635e-1 4.690585482735e-1 5.154171929773e-1 1.797657736290e-1 4.832272150803e-1 4.921905119079e-2 3.376750928086e-2 4.058754716265e-3 2.862719918612e-2 4.700317193369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993162903923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780129920122e-1 5.193900619086e-1 4.486791631655e-1 7.534873138804e-1 4.388031571930e-1 5.065405687513e-1 1.767298194125e-1 5.070895398221e-1 4.840259229480e-2 3.406873189612e-2 2.395364199527e-3 3.333294774447e-2 4.623065164237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998156767553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776995134590e-1 5.183232260703e-1 4.407843390022e-1 7.610925415179e-1 4.454404520646e-1 5.105807032975e-1 1.743272470481e-1 5.066082333100e-1 4.833763933276e-2 3.326585645717e-2 2.208507080966e-3 3.192397866040e-2 4.756453025264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981713891487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883936228069e-1 5.860928881462e-1 4.045553731837e-1 5.776890367969e-1 3.865991374629e-1 5.338948735663e-1 2.996222917207e-1 5.216227186990e-1 5.103419434445e-2 5.899639692489e-2 6.157721108939e-2 5.883443436186e-2 5.280171238412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014486321698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934252463590e-1 5.093269991666e-1 4.495732848411e-1 7.533426093338e-1 4.644843099180e-1 5.064225360255e-1 1.857209301256e-1 4.885648766922e-1 4.808603602575e-2 3.356075205009e-2 5.136264725159e-3 2.930921246430e-2 4.753326397084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989195190531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744163678349e-1 5.215809976381e-1 4.411961759663e-1 7.480741269628e-1 4.414607396864e-1 5.104349893968e-1 1.790547968103e-1 5.089654119500e-1 4.800514044059e-2 3.324543981794e-2 2.435686358618e-3 3.317248256019e-2 4.715283510771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992606114162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777765911986e-1 5.182408492717e-1 4.523392965072e-1 7.534786942065e-1 4.353490806602e-1 5.000893158359e-1 1.810837146658e-1 5.118240170731e-1 4.767736755371e-2 3.183254351486e-2 3.099544977240e-3 3.323297315812e-2 4.658212553883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018107092027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949159897829e-1 5.092082599220e-1 4.442367628970e-1 7.528541902431e-1 4.817340116416e-1 5.093065174712e-1 1.873645389409e-1 4.767619169339e-1 4.741381847336e-2 3.338873253347e-2 6.756029107600e-3 2.721369986473e-2 4.695262421566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978739694708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852704476423e-1 5.878404866644e-1 3.857533722342e-1 5.711459364074e-1 4.029153221310e-1 5.471134637325e-1 2.996549024987e-1 5.177766209277e-1 4.882449460872e-2 6.212213628725e-2 6.435650141267e-2 5.310092125886e-2 5.286508890273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016377342172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932816672977e-1 5.096253339537e-1 4.631603901914e-1 7.578871753315e-1 4.474179434452e-1 4.818380792666e-1 1.817009852221e-1 5.187603049816e-1 4.676425678334e-2 2.657070123025e-2 5.043181762115e-3 3.571255967604e-2 4.861476303089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998958408759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763842110994e-1 5.191942216931e-1 4.417045886153e-1 7.579542443726e-1 4.418809343946e-1 5.097800122216e-1 1.795059188473e-1 5.060789398668e-1 4.835444718175e-2 3.405430560669e-2 2.298009353605e-3 3.468835670677e-2 4.708021879926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995071548695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778470489047e-1 5.189216456924e-1 4.448224397726e-1 7.584994274707e-1 4.446089821961e-1 5.075336678689e-1 1.735984557213e-1 5.075307436260e-1 4.741429917120e-2 3.200415984071e-2 1.938391359217e-3 3.289017203980e-2 4.746211503113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997538129645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800674028882e-1 5.174431025604e-1 4.447175679090e-1 7.547508587692e-1 4.420621925487e-1 5.050353514972e-1 1.790688377977e-1 5.103289854490e-1 4.700353527069e-2 3.263988590804e-2 2.586109005147e-3 3.381324477937e-2 4.802105526208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999694100542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811749123130e-1 5.166294257716e-1 4.564685547691e-1 7.575303053003e-1 4.416061828955e-1 4.950576980603e-1 1.767397171005e-1 5.089776367168e-1 4.712867503348e-2 3.268104553676e-2 3.018116043849e-3 3.548545640017e-2 4.719637460101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018367906375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961134077204e-1 5.075933864933e-1 4.706444200809e-1 7.601910783357e-1 4.453020304066e-1 4.745005885826e-1 1.814992251370e-1 5.205760562900e-1 4.595670515115e-2 2.618371100227e-2 5.089804744170e-3 3.579023340839e-2 4.892725902249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995140312081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779165482083e-1 5.191193647490e-1 4.381024915467e-1 7.508269409294e-1 4.481121109534e-1 5.068710865310e-1 1.791927489306e-1 5.094650288593e-1 4.627386889590e-2 3.305693987379e-2 2.630007960908e-3 3.451263174185e-2 4.906054290104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994343549803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778765480261e-1 5.185252875566e-1 4.449801430599e-1 7.572667684835e-1 4.383227422025e-1 5.093661597625e-1 1.742730175212e-1 5.113330709412e-1 4.803560162326e-2 3.232448984987e-2 1.947519341166e-3 3.307832637154e-2 4.701387506338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998261043116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790297508686e-1 5.171806596870e-1 4.497505349476e-1 7.574245908000e-1 4.425951789893e-1 5.045886487405e-1 1.771315989584e-1 5.064696985172e-1 4.782365792967e-2 3.245332494619e-2 2.443259509435e-3 3.469108947466e-2 4.667904974713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996835412356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790767982584e-1 5.181418907846e-1 4.393677455556e-1 7.604228289119e-1 4.430180332634e-1 5.109361702397e-1 1.730640775577e-1 5.098023224139e-1 4.770594535143e-2 3.305120457860e-2 1.823451925219e-3 3.295667953862e-2 4.746826397739e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996565739373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214118579557e0 4.017042858574e-1 1.175854092647e0 1.131991935628e0 1.877539826562e0 1.419549811696e-1 7.625638005767e-2 -7.053355201128e-2 5.132134177166e-3 1.707250701877e-2 1.240147914949e-2 9.672375177119e-3 3.400714382985e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985111469985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201713862955e0 4.081306764748e-1 1.694440645526e0 1.131861332686e0 1.343245361011e0 -1.252899119042e-2 7.533940231362e-2 9.535688350397e-2 3.949643956274e-3 1.132097300344e-2 1.266581970782e-2 1.498812735854e-2 4.627732679702e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980367974301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199070161612e0 4.100353237516e-1 1.698373251226e0 1.126749541447e0 1.338158696972e0 -1.197216533789e-2 7.543690945056e-2 9.694100470558e-2 3.873508896170e-3 1.136521770268e-2 1.277547025305e-2 1.510123434893e-2 4.459819273917e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010834447453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241390123208e0 3.865404466811e-1 1.201266924562e0 1.133557026069e0 1.877022183593e0 1.255235019685e-1 7.306280211150e-2 -7.386026026937e-2 5.179753763145e-3 1.675613890516e-2 1.161557519658e-2 9.447852202341e-3 3.332379461288e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997529845067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232070366508e0 3.915739697541e-1 1.692104852623e0 1.135729101499e0 1.354044316244e0 -1.449761969172e-2 7.444746980827e-2 8.508699048927e-2 4.009729456521e-3 1.106616108165e-2 1.251921178927e-2 1.460464016646e-2 4.770655339849e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986216323992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203794905718e0 4.064879637301e-1 1.694523435631e0 1.126048372265e0 1.345899147050e0 -1.134986419261e-2 7.683653076109e-2 9.601027804262e-2 4.132616953187e-3 1.127709243311e-2 1.291702796553e-2 1.488147758763e-2 4.757340048465e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985022996402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215005551387e0 4.018593673838e-1 1.163060086566e0 1.134858784969e0 1.863991565809e0 1.444598166337e-1 7.827954335372e-2 -6.387078080677e-2 4.929978718138e-3 1.689516993718e-2 1.257498969522e-2 9.315210098691e-3 3.663712656748e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998698093083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227729469908e0 3.957003114824e-1 1.663960557915e0 1.122358874160e0 1.399190191896e0 -7.717918371203e-3 7.623715113600e-2 7.343700700549e-2 3.748084680536e-3 1.142262358897e-2 1.225734956905e-2 1.545678658480e-2 4.917603526736e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961972866843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179835467707e0 4.209416608279e-1 1.151785247815e0 1.106552752111e0 1.842325585914e0 1.747260141289e-1 8.478848319704e-2 -4.946664833184e-2 5.318210032944e-3 1.716743649706e-2 1.445196516897e-2 9.507226904912e-3 4.039464870290e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996469024424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228420549399e0 3.953322763179e-1 1.670067298459e0 1.117839747166e0 1.391600006813e0 -8.876815975725e-3 7.847496713502e-2 7.573329216703e-2 3.929959813310e-3 1.140835087059e-2 1.212161675748e-2 1.551561189380e-2 4.902163607492e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972324604437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193051301144e0 4.144536079823e-1 1.677835519487e0 1.112236872241e0 1.355330516459e0 -3.548024959430e-3 8.062760167980e-2 9.396396547505e-2 3.884589396090e-3 1.155017010865e-2 1.291532060472e-2 1.535808895190e-2 4.665075867283e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979724987641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195736046395e0 4.116536877015e-1 1.696136749316e0 1.113686136682e0 1.345485373561e0 -9.845729755737e-3 7.878104380686e-2 9.984835679702e-2 4.038371110719e-3 1.137622155168e-2 1.309413512999e-2 1.500231407472e-2 4.732281270880e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974048290917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197284057656e0 4.113336539732e-1 1.688317592793e0 1.109549709782e0 1.342153762177e0 -7.471907492186e-3 8.058266769643e-2 1.035049009911e-1 4.220533248856e-3 1.137777588982e-2 1.316839875429e-2 1.511523972363e-2 4.911905723817e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967385994419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189342855291e0 4.164121625761e-1 1.682215740672e0 1.108397758217e0 1.332991729902e0 -1.821306560610e-3 8.328901693571e-2 1.073616280681e-1 4.120179322974e-3 1.145586997793e-2 1.346348719944e-2 1.524000951878e-2 4.916863299003e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003732475319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.242205361710e0 3.866597460310e-1 1.698099684293e0 1.135913395433e0 1.360021783857e0 -1.739230170683e-2 7.233787076894e-2 7.964339287985e-2 3.832959960871e-3 1.095193844435e-2 1.229076990186e-2 1.449696603358e-2 4.670907712269e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989937272815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220497196701e0 3.980353099873e-1 1.177840310764e0 1.125304000165e0 1.860917159539e0 1.463292136842e-1 7.683508054236e-2 -6.344365030087e-2 5.174034661159e-3 1.656220052736e-2 1.287753688565e-2 9.224082002033e-3 3.784797657078e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.129933855555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.401427480100e0 2.863704746466e-1 1.446993575859e0 1.153838478958e0 1.905755223780e0 -1.247497069063e-2 3.533382652248e-2 -1.228396589772e-1 2.769092901720e-3 1.309180265969e-2 1.038136865464e-2 7.604074872221e-3 1.683086266842e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969481978379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186193578483e0 4.171564465574e-1 1.685720359554e0 1.112640630809e0 1.336646254808e0 -4.325677252887e-3 8.173116931083e-2 1.049077584363e-1 4.186314597708e-3 1.153019949485e-2 1.312686278196e-2 1.519509075416e-2 4.772990044946e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.347405940556e-2" y3="-1.754695895401e-2" z3="6.676723007859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171951118201e0" y3="6.813935660007e-1" z3="3.475091224367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168974821039e0" y3="2.129755142003e0" z3="-2.167921012355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.725847995680e-2" y3="2.892609275775e0" z3="8.755099314579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516920278097e0" y3="-6.077007820475e-3" z3="1.222393772440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267938771484e0" y3="7.013767761390e-1" z3="-1.593130514251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269562598364e0" y3="2.184143888792e0" z3="-9.683640925940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507920592061e0" y3="2.865532762663e0" z3="2.225876657383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949579016202e0" y3="2.868480766387e-3" z3="1.354123701297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707301700687e0" y3="7.104971027033e-1" z3="1.126782690832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683806415550e0" y3="2.135319917749e0" z3="1.419648835792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900802418777e0" y3="2.865156704558e0" z3="-7.910091285691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371607763433e0" y3="-2.891247360354e-2" z3="4.691739822557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178845749292e0" y3="6.737615937167e-1" z3="3.020695611989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.201856442899e0" y3="2.116089664652e0" z3="-2.061128323999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406912742459e0" y3="2.849781051991e0" z3="1.270813925530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873452483245e0" y3="-2.069001802966e-2" z3="1.223835127748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628424012787e0" y3="6.925248527100e-1" z3="-2.330420973428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632139920961e0" y3="2.130935973535e0" z3="1.022526039149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848460758221e0" y3="2.840400641835e0" z3="3.143488653583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230626291930e1" y3="-1.810466371106e-2" z3="2.560534693035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106413819885e1" y3="6.897163680265e-1" z3="2.403042945096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105936674566e1" y3="2.130617430140e0" z3="3.005893976510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226675786095e1" y3="2.855396235729e0" z3="2.557535107475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472295511516e1" y3="4.738717614347e-3" z3="2.412455285219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351562195945e1" y3="6.907950527889e-1" z3="1.437349044644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348890703039e1" y3="2.131107780711e0" z3="-6.881433495346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475644619109e1" y3="2.888731230257e0" z3="-6.365857024039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724246304048e1" y3="2.146932535389e-3" z3="-2.317168103810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594940618959e1" y3="7.456926953282e-1" z3="-2.459820505189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599802918393e1" y3="2.154063063645e0" z3="8.705114308860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718796924989e1" y3="2.837351734741e0" z3="1.804096598311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969844476000e1" y3="2.347449963605e-2" z3="1.042581277746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847132116151e1" y3="7.411255452963e-1" z3="5.548852119725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841585630603e1" y3="2.120542604442e0" z3="1.180468886100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964318658535e1" y3="2.867288479024e0" z3="-1.205156045517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.350327534368e-3" y3="4.257720716685e0" z3="2.363056566304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231518412761e0" y3="4.969641282471e0" z3="2.236717362938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221831089130e0" y3="6.398199290125e0" z3="2.809609210730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.871761135272e-4" y3="7.096268735152e0" z3="3.049009290862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494963347225e0" y3="4.278718315290e0" z3="3.442429119613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252556811906e0" y3="4.975715551832e0" z3="3.283574243176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235323449253e0" y3="6.381967723150e0" z3="3.275668179051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464133623290e0" y3="7.112949140160e0" z3="3.064022542468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936671913854e0" y3="4.286881274837e0" z3="2.448639464897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720675897764e0" y3="4.977694937214e0" z3="3.712994013430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727863810889e0" y3="6.401191076620e0" z3="2.995370961367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930621645419e0" y3="7.071456644958e0" z3="1.030451745825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397756787576e0" y3="4.233511126447e0" z3="2.414059237063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160540611966e0" y3="4.956139537027e0" z3="2.443802033018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169295817642e0" y3="6.387382108651e0" z3="1.842222991309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392496442929e0" y3="7.059068196262e0" z3="9.452885893812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845301428821e0" y3="4.247025327602e0" z3="3.759605112922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618642632845e0" y3="4.950108864777e0" z3="3.386094964740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613611254495e0" y3="6.367758215403e0" z3="2.405287322510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850833801393e0" y3="7.052110220506e0" z3="1.767143326085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228176351241e1" y3="4.254717518162e0" z3="3.219470728962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106438374746e1" y3="4.959678640209e0" z3="3.916549643099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105555143923e1" y3="6.376563589047e0" z3="3.163426422865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229999686111e1" y3="7.112616753390e0" z3="2.963517503619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475204439665e1" y3="4.314344954629e0" z3="2.266920066111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353578786996e1" y3="4.986483568129e0" z3="3.094617564425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352840470490e1" y3="6.399883306190e0" z3="3.740498024826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475958109242e1" y3="7.103102811533e0" z3="3.539115077259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721210854536e1" y3="4.277449131847e0" z3="1.890901838952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598034569251e1" y3="4.995293082959e0" z3="2.190516902803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595924706276e1" y3="6.395722908965e0" z3="2.457206200142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716745134779e1" y3="7.126971946359e0" z3="-7.837734452964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966457512405e1" y3="4.293881292183e0" z3="1.733546355776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842412394793e1" y3="4.956959247603e0" z3="1.635389364453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846066481137e1" y3="6.385753079945e0" z3="-1.111477975543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968749297039e1" y3="7.104851656137e0" z3="1.428813514430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.729856622973e-2" y3="8.503930740801e0" z3="1.686400975527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229394989140e0" y3="9.231534201129e0" z3="1.888182698178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221714246549e0" y3="1.065442230860e1" z3="1.832980188143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.555393708396e-2" y3="1.138170330343e1" z3="9.630578361846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442446428690e0" y3="8.487092068877e0" z3="1.989947350232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211177324577e0" y3="9.190662684874e0" z3="-8.562131014050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239613903983e0" y3="1.066596638351e1" z3="-1.526301569000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492650882489e0" y3="1.135508674037e1" z3="1.822041128784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907657825324e0" y3="8.488631301670e0" z3="-2.959380055823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653260281977e0" y3="9.223966290249e0" z3="-1.563564403376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701724196577e0" y3="1.065983618033e1" z3="1.402114368855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925731538190e0" y3="1.134957145952e1" z3="2.731477346002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428834444298e0" y3="8.499050764568e0" z3="-1.839071103753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168708614362e0" y3="9.265715464644e0" z3="-3.022891624577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165517850748e0" y3="1.066118776828e1" z3="1.195457858093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380401070979e0" y3="1.133666676231e1" z3="2.574551353676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840013782974e0" y3="8.484044938680e0" z3="-1.749181660371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634492235289e0" y3="9.238280246747e0" z3="6.376749962931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624679984645e0" y3="1.061538548756e1" z3="1.845149166271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864518332476e0" y3="1.132749468178e1" z3="2.474770986383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231271758625e1" y3="8.472462262199e0" z3="6.424546501929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111980808400e1" y3="9.225384206643e0" z3="-2.517142028151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108337236635e1" y3="1.065878911621e1" z3="7.297390666826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228666406790e1" y3="1.136738016158e1" z3="1.660630758336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478300343227e1" y3="8.511004347394e0" z3="1.773383235039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355235409748e1" y3="9.155193625764e0" z3="-1.698313376151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352707032353e1" y3="1.069368106892e1" z3="-1.985741125877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477587875323e1" y3="1.138632131115e1" z3="4.158389611815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722101705613e1" y3="8.553154312893e0" z3="1.718562219923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597661393928e1" y3="9.241025982996e0" z3="1.488892494120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598444804572e1" y3="1.066330515512e1" z3="5.518869957700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722267106646e1" y3="1.133428878679e1" z3="1.435142323718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966504174271e1" y3="8.509827984914e0" z3="1.869773526003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842391453605e1" y3="9.218204313887e0" z3="2.018756958092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844350946770e1" y3="1.063609200478e1" z3="2.451757257288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967600314894e1" y3="1.136314619966e1" z3="2.491894619636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.549685115860e-3" y3="1.275960698940e1" z3="8.635480181403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.198589021904e0" y3="1.350395823074e1" z3="2.128934305785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219883350958e0" y3="1.490026664311e1" z3="8.094730609522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.048049963773e-2" y3="1.559494182827e1" z3="-3.339339468421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506516185823e0" y3="1.275653798538e1" z3="2.627417400684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265876399922e0" y3="1.344264438719e1" z3="-1.304730845752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286255802648e0" y3="1.487653944079e1" z3="-2.827816712326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492846063784e0" y3="1.561820972207e1" z3="9.539848970789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925106541352e0" y3="1.276964720094e1" z3="3.996114015150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699797674350e0" y3="1.347587514049e1" z3="3.379060711866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688522975991e0" y3="1.491003113409e1" z3="2.624855749143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920920403284e0" y3="1.560263583826e1" z3="2.665088446812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389425361596e0" y3="1.275979909058e1" z3="3.788769925529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159549287721e0" y3="1.347156013257e1" z3="4.036004948150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169879317916e0" y3="1.488234863705e1" z3="3.127010994366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380575383208e0" y3="1.556436061918e1" z3="1.601898561318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855619881770e0" y3="1.274248609079e1" z3="3.172709218987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608297735937e0" y3="1.347189970705e1" z3="3.237736013256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584760051335e0" y3="1.486632437543e1" z3="1.890289027298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812109395534e0" y3="1.559924101479e1" z3="-1.345608395184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230379352324e1" y3="1.276088616674e1" z3="3.408896363119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108842735989e1" y3="1.344016866496e1" z3="3.024446227043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110272045651e1" y3="1.485529973387e1" z3="-5.517904129833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234705993052e1" y3="1.557856185324e1" z3="7.957090874192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473198212293e1" y3="1.278565831571e1" z3="2.042275496967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354522170476e1" y3="1.348330139674e1" z3="3.088159766921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352619804140e1" y3="1.491466936484e1" z3="2.346244621090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478261733067e1" y3="1.562382867850e1" z3="2.303475018518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725427813104e1" y3="1.276331676482e1" z3="-7.221011693364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595809813985e1" y3="1.351918022708e1" z3="-7.993580264673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600072156162e1" y3="1.493499896681e1" z3="2.329016088228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721938720394e1" y3="1.562524055179e1" z3="2.851772176764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968762448314e1" y3="1.278538262209e1" z3="2.904493736817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846930534126e1" y3="1.350050031062e1" z3="2.222568946039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846256157049e1" y3="1.490063818781e1" z3="2.717246379162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968537021227e1" y3="1.560632303490e1" z3="2.074845678895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.349293925651e-3" y3="1.707059713594e1" z3="-2.114157371105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235903548975e0" y3="1.775366362524e1" z3="1.431222888428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217615079649e0" y3="1.916804282499e1" z3="1.970367665676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.643421777055e-2" y3="1.986738134239e1" z3="1.612782299752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477887815880e0" y3="1.701706500402e1" z3="1.456025735130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265537821747e0" y3="1.776236308491e1" z3="5.900100791297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272088698053e0" y3="1.914405052927e1" z3="1.708525994810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501938684928e0" y3="1.985647046934e1" z3="2.240612190758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910627682711e0" y3="1.699450639649e1" z3="1.649953533831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705408179878e0" y3="1.772302025218e1" z3="2.147873506165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713830132764e0" y3="1.914509209827e1" z3="2.160686143579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946100640644e0" y3="1.985378707147e1" z3="1.604969436713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404987337185e0" y3="1.697353278869e1" z3="-2.233603090157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115283219761e0" y3="1.771183979785e1" z3="-1.803340258662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162378185497e0" y3="1.915158723372e1" z3="4.704398345659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368723648709e0" y3="1.984170542471e1" z3="5.342800764146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847125050057e0" y3="1.705458026685e1" z3="3.554187989402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639342550170e0" y3="1.774596798449e1" z3="6.518903267845e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621668226856e0" y3="1.913308228648e1" z3="3.102188934567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850859165964e0" y3="1.984059724409e1" z3="1.189870884978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229490469549e1" y3="1.699546506882e1" z3="-2.856395087333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105334708939e1" y3="1.773210400218e1" z3="-1.138571011965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107678984147e1" y3="1.912606068460e1" z3="8.946402399943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231856189847e1" y3="1.984138884637e1" z3="1.333602275922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479781169897e1" y3="1.701859456175e1" z3="1.596523068170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359585509767e1" y3="1.774081867790e1" z3="-2.338549932783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355210616808e1" y3="1.916826863789e1" z3="1.782685438235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475197532482e1" y3="1.987478293946e1" z3="2.768492083334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722194366864e1" y3="1.704631922960e1" z3="3.077838829623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600125561894e1" y3="1.773410460589e1" z3="2.078448547433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600498472509e1" y3="1.915314095501e1" z3="4.890653033217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722170217461e1" y3="1.983147356687e1" z3="3.659514645109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967542463674e1" y3="1.704475971567e1" z3="2.115742834720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845101910484e1" y3="1.774471023612e1" z3="2.719436420552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844825787641e1" y3="1.915800756554e1" z3="1.867527540213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968379259405e1" y3="1.987953285132e1" z3="1.796392720974e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.050559093697e-2" y3="1.642649369257e1" z3="-1.525391058981e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.687257265006e0" y3="1.727030995203e1" z3="-1.452043752905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300701581984e1" y3="1.733533915490e1" z3="-1.506240557663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.427315662777e0" y3="1.405171854352e1" z3="-1.477944942782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046182327115e1" y3="1.514274750525e1" z3="-1.369032961866e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658545278607e1" y3="1.317431791702e1" z3="-1.319068907253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.271356042014e0" y3="9.904854189118e0" z3="-1.376655513682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.885413194234e0" y3="8.928448965481e0" z3="-1.504420490781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350807641516e1" y3="9.913055478115e0" z3="-1.413145863763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.121567820949e0" y3="8.802406424442e0" z3="-1.484366285326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046530406948e1" y3="8.795270177342e0" z3="-1.462667305245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777819782279e1" y3="6.749162978710e0" z3="-1.349273837084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.861005331617e0" y3="2.551796616720e0" z3="-1.410244893594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503992752822e0" y3="2.562905519813e0" z3="-1.381707979850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409731122742e1" y3="2.556039456375e0" z3="-1.345577405441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307063843854e0" y3="1.479980197857e0" z3="-1.389989421630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.672669668261e0" y3="1.285675140786e0" z3="-1.505962153649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661575507551e1" y3="3.870371545188e-1" z3="-1.483879821169e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0135,-.0175,.0668;-1.172,.6814,.0348;-1.169,2.1298,-.2168;.0273,2.8926,.0876;2.5169,-.0061,.1222;1.2679,.7014,-.1593;1.2696,2.1841,-.0968;2.5079,2.8655,.2226;4.9496,.0029,.1354;3.7073,.7105,.1127;3.6838,2.1353,.142;4.9008,2.8652,-.0791;7.3716,-.0289,.0469;6.1788,.6738,.0302;6.2019,2.1161,-.2061;7.4069,2.8498,.1271;9.8735,-.0207,.1224;8.6284,.6925,-.233;8.6321,2.1309,.1023;9.8485,2.8404,.3143;12.3063,-.0181,.2561;11.0641,.6897,.2403;11.0594,2.1306,.3006;12.2668,2.8554,.2558;14.723,.0047,.0241;13.5156,.6908,.1437;13.4889,2.1311,-.0688;14.7564,2.8887,-.0637;17.2425,.0021,-.2317;15.9494,.7457,-.246;15.998,2.1541,.0871;17.188,2.8374,.1804;19.6984,.0235,.1043;18.4713,.7411,.0555;18.4159,2.1205,.118;19.6432,2.8673,-.1205;.0094,4.2577,.2363;-1.2315,4.9696,.2237;-1.2218,6.3982,.281;.0006,7.0963,.3049;2.495,4.2787,.3442;1.2526,4.9757,.3284;1.2353,6.382,.3276;2.4641,7.1129,.3064;4.9367,4.2869,.2449;3.7207,4.9777,.3713;3.7279,6.4012,.2995;4.9306,7.0715,.103;7.3978,4.2335,.2414;6.1605,4.9561,.2444;6.1693,6.3874,.1842;7.3925,7.0591,.0945;9.8453,4.247,.376;8.6186,4.9501,.3386;8.6136,6.3678,.2405;9.8508,7.0521,.1767;12.2818,4.2547,.3219;11.0644,4.9597,.3917;11.0556,6.3766,.3163;12.3,7.1126,.2964;14.752,4.3143,.2267;13.5358,4.9865,.3095;13.5284,6.3999,.374;14.7596,7.1031,.3539;17.2121,4.2774,.1891;15.9803,4.9953,.2191;15.9592,6.3957,.2457;17.1675,7.127,-.0784;19.6646,4.2939,.1734;18.4241,4.957,.1635;18.4607,6.3858,-.1111;19.6875,7.1049,.1429;-.0373,8.5039,.1686;-1.2294,9.2315,.1888;-1.2217,10.6544,.1833;-.0156,11.3817,.0963;2.4424,8.4871,.199;1.2112,9.1907,-.0856;1.2396,10.666,-.1526;2.4927,11.3551,.1822;4.9077,8.4886,-.2959;3.6533,9.224,-.1564;3.7017,10.6598,.1402;4.9257,11.3496,.2731;7.4288,8.4991,-.1839;6.1687,9.2657,-.3023;6.1655,10.6612,.1195;7.3804,11.3367,.2575;9.84,8.484,-.1749;8.6345,9.2383,.0638;8.6247,10.6154,.1845;9.8645,11.3275,.2475;12.3127,8.4725,.0642;11.1198,9.2254,-.2517;11.0834,10.6588,.073;12.2867,11.3674,.1661;14.783,8.511,.1773;13.5524,9.1552,-.1698;13.5271,10.6937,-.1986;14.7759,11.3863,.0416;17.221,8.5532,.1719;15.9766,9.241,.1489;15.9844,10.6633,.0552;17.2227,11.3343,.1435;19.665,8.5098,.187;18.4239,9.2182,.2019;18.4435,10.6361,.2452;19.676,11.3631,.2492;-.0045,12.7596,.0864;-1.1986,13.504,.2129;-1.2199,14.9003,.0809;-.0105,15.5949,-.3339;2.5065,12.7565,.2627;1.2659,13.4426,-.1305;1.2863,14.8765,-.2828;2.4928,15.6182,.0954;4.9251,12.7696,.3996;3.6998,13.4759,.3379;3.6885,14.91,.2625;4.9209,15.6026,.2665;7.3894,12.7598,.3789;6.1595,13.4716,.4036;6.1699,14.8823,.3127;7.3806,15.5644,.1602;9.8556,12.7425,.3173;8.6083,13.4719,.3238;8.5848,14.8663,.189;9.8121,15.5992,-.1346;12.3038,12.7609,.3409;11.0884,13.4402,.3024;11.1027,14.8553,-.0552;12.3471,15.5786,.0796;14.732,12.7857,.2042;13.5452,13.4833,.3088;13.5262,14.9147,.2346;14.7826,15.6238,.2303;17.2543,12.7633,-.0722;15.9581,13.5192,-.0799;16.0007,14.935,.2329;17.2194,15.6252,.2852;19.6876,12.7854,.2904;18.4693,13.5005,.2223;18.4626,14.9006,.2717;19.6854,15.6063,.2075;.0033,17.0706,-.2114;-1.2359,17.7537,.1431;-1.2176,19.168,.197;.0264,19.8674,.1613;2.4779,17.0171,.1456;1.2655,17.7624,.059;1.2721,19.1441,.1709;2.5019,19.8565,.2241;4.9106,16.9945,.165;3.7054,17.723,.2148;3.7138,19.1451,.2161;4.9461,19.8538,.1605;7.405,16.9735,-.2234;6.1153,17.7118,-.1803;6.1624,19.1516,.047;7.3687,19.8417,.0534;9.8471,17.0546,.0355;8.6393,17.746,.0065;8.6217,19.1331,.031;9.8509,19.8406,.119;12.2949,16.9955,-.2856;11.0533,17.7321,-.0114;11.0768,19.1261,.0895;12.3186,19.8414,.1334;14.7978,17.0186,.1597;13.5959,17.7408,-.2339;13.5521,19.1683,.0178;14.752,19.8748,.0277;17.2219,17.0463,.3078;16.0013,17.7341,.2078;16.005,19.1531,.0489;17.2217,19.8315,.0366;19.6754,17.0448,.2116;18.451,17.7447,.2719;18.4483,19.158,.1868;19.6838,19.8795,.1796;-.0905,16.4265,-1.5254;6.6873,17.2703,-1.452;13.007,17.3353,-1.5062;1.4273,14.0517,-1.4779;10.4618,15.1427,-1.369;16.5855,13.1743,-1.3191;1.2714,9.9049,-1.3767;6.8854,8.9284,-1.5044;13.5081,9.9131,-1.4131;4.1216,8.8024,-1.4844;10.4653,8.7953,-1.4627;17.7782,6.7492,-1.3493;-1.861,2.5518,-1.4102;5.504,2.5629,-1.3817;14.0973,2.556,-1.3456;1.3071,1.48,-1.39;8.6727,1.2857,-1.506;16.6158,.387,-1.4839;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="77">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.347405940556e-2" y3="-1.754695895401e-2" z3="6.676723007859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171951118201e0" y3="6.813935660007e-1" z3="3.475091224367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168974821039e0" y3="2.129755142003e0" z3="-2.167921012355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.725847995680e-2" y3="2.892609275775e0" z3="8.755099314579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516920278097e0" y3="-6.077007820475e-3" z3="1.222393772440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267938771484e0" y3="7.013767761390e-1" z3="-1.593130514251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269562598364e0" y3="2.184143888792e0" z3="-9.683640925940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507920592061e0" y3="2.865532762663e0" z3="2.225876657383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949579016202e0" y3="2.868480766387e-3" z3="1.354123701297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707301700687e0" y3="7.104971027033e-1" z3="1.126782690832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683806415550e0" y3="2.135319917749e0" z3="1.419648835792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900802418777e0" y3="2.865156704558e0" z3="-7.910091285691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371607763433e0" y3="-2.891247360354e-2" z3="4.691739822557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178845749292e0" y3="6.737615937167e-1" z3="3.020695611989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.201856442899e0" y3="2.116089664652e0" z3="-2.061128323999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406912742459e0" y3="2.849781051991e0" z3="1.270813925530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873452483245e0" y3="-2.069001802966e-2" z3="1.223835127748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628424012787e0" y3="6.925248527100e-1" z3="-2.330420973428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632139920961e0" y3="2.130935973535e0" z3="1.022526039149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848460758221e0" y3="2.840400641835e0" z3="3.143488653583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230626291930e1" y3="-1.810466371106e-2" z3="2.560534693035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106413819885e1" y3="6.897163680265e-1" z3="2.403042945096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105936674566e1" y3="2.130617430140e0" z3="3.005893976510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226675786095e1" y3="2.855396235729e0" z3="2.557535107475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472295511516e1" y3="4.738717614347e-3" z3="2.412455285219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351562195945e1" y3="6.907950527889e-1" z3="1.437349044644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348890703039e1" y3="2.131107780711e0" z3="-6.881433495346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475644619109e1" y3="2.888731230257e0" z3="-6.365857024039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724246304048e1" y3="2.146932535389e-3" z3="-2.317168103810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594940618959e1" y3="7.456926953282e-1" z3="-2.459820505189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599802918393e1" y3="2.154063063645e0" z3="8.705114308860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718796924989e1" y3="2.837351734741e0" z3="1.804096598311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969844476000e1" y3="2.347449963605e-2" z3="1.042581277746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847132116151e1" y3="7.411255452963e-1" z3="5.548852119725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841585630603e1" y3="2.120542604442e0" z3="1.180468886100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964318658535e1" y3="2.867288479024e0" z3="-1.205156045517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.350327534368e-3" y3="4.257720716685e0" z3="2.363056566304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231518412761e0" y3="4.969641282471e0" z3="2.236717362938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221831089130e0" y3="6.398199290125e0" z3="2.809609210730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.871761135272e-4" y3="7.096268735152e0" z3="3.049009290862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494963347225e0" y3="4.278718315290e0" z3="3.442429119613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252556811906e0" y3="4.975715551832e0" z3="3.283574243176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235323449253e0" y3="6.381967723150e0" z3="3.275668179051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464133623290e0" y3="7.112949140160e0" z3="3.064022542468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936671913854e0" y3="4.286881274837e0" z3="2.448639464897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720675897764e0" y3="4.977694937214e0" z3="3.712994013430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727863810889e0" y3="6.401191076620e0" z3="2.995370961367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930621645419e0" y3="7.071456644958e0" z3="1.030451745825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397756787576e0" y3="4.233511126447e0" z3="2.414059237063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160540611966e0" y3="4.956139537027e0" z3="2.443802033018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169295817642e0" y3="6.387382108651e0" z3="1.842222991309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392496442929e0" y3="7.059068196262e0" z3="9.452885893812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845301428821e0" y3="4.247025327602e0" z3="3.759605112922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618642632845e0" y3="4.950108864777e0" z3="3.386094964740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613611254495e0" y3="6.367758215403e0" z3="2.405287322510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850833801393e0" y3="7.052110220506e0" z3="1.767143326085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228176351241e1" y3="4.254717518162e0" z3="3.219470728962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106438374746e1" y3="4.959678640209e0" z3="3.916549643099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105555143923e1" y3="6.376563589047e0" z3="3.163426422865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229999686111e1" y3="7.112616753390e0" z3="2.963517503619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475204439665e1" y3="4.314344954629e0" z3="2.266920066111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353578786996e1" y3="4.986483568129e0" z3="3.094617564425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352840470490e1" y3="6.399883306190e0" z3="3.740498024826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475958109242e1" y3="7.103102811533e0" z3="3.539115077259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721210854536e1" y3="4.277449131847e0" z3="1.890901838952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598034569251e1" y3="4.995293082959e0" z3="2.190516902803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595924706276e1" y3="6.395722908965e0" z3="2.457206200142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716745134779e1" y3="7.126971946359e0" z3="-7.837734452964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966457512405e1" y3="4.293881292183e0" z3="1.733546355776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842412394793e1" y3="4.956959247603e0" z3="1.635389364453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846066481137e1" y3="6.385753079945e0" z3="-1.111477975543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968749297039e1" y3="7.104851656137e0" z3="1.428813514430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.729856622973e-2" y3="8.503930740801e0" z3="1.686400975527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229394989140e0" y3="9.231534201129e0" z3="1.888182698178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221714246549e0" y3="1.065442230860e1" z3="1.832980188143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.555393708396e-2" y3="1.138170330343e1" z3="9.630578361846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442446428690e0" y3="8.487092068877e0" z3="1.989947350232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211177324577e0" y3="9.190662684874e0" z3="-8.562131014050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239613903983e0" y3="1.066596638351e1" z3="-1.526301569000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492650882489e0" y3="1.135508674037e1" z3="1.822041128784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907657825324e0" y3="8.488631301670e0" z3="-2.959380055823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653260281977e0" y3="9.223966290249e0" z3="-1.563564403376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701724196577e0" y3="1.065983618033e1" z3="1.402114368855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925731538190e0" y3="1.134957145952e1" z3="2.731477346002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428834444298e0" y3="8.499050764568e0" z3="-1.839071103753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168708614362e0" y3="9.265715464644e0" z3="-3.022891624577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165517850748e0" y3="1.066118776828e1" z3="1.195457858093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380401070979e0" y3="1.133666676231e1" z3="2.574551353676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840013782974e0" y3="8.484044938680e0" z3="-1.749181660371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634492235289e0" y3="9.238280246747e0" z3="6.376749962931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624679984645e0" y3="1.061538548756e1" z3="1.845149166271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864518332476e0" y3="1.132749468178e1" z3="2.474770986383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231271758625e1" y3="8.472462262199e0" z3="6.424546501929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111980808400e1" y3="9.225384206643e0" z3="-2.517142028151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108337236635e1" y3="1.065878911621e1" z3="7.297390666826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228666406790e1" y3="1.136738016158e1" z3="1.660630758336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478300343227e1" y3="8.511004347394e0" z3="1.773383235039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355235409748e1" y3="9.155193625764e0" z3="-1.698313376151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352707032353e1" y3="1.069368106892e1" z3="-1.985741125877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477587875323e1" y3="1.138632131115e1" z3="4.158389611815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722101705613e1" y3="8.553154312893e0" z3="1.718562219923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597661393928e1" y3="9.241025982996e0" z3="1.488892494120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598444804572e1" y3="1.066330515512e1" z3="5.518869957700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722267106646e1" y3="1.133428878679e1" z3="1.435142323718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966504174271e1" y3="8.509827984914e0" z3="1.869773526003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842391453605e1" y3="9.218204313887e0" z3="2.018756958092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844350946770e1" y3="1.063609200478e1" z3="2.451757257288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967600314894e1" y3="1.136314619966e1" z3="2.491894619636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.549685115860e-3" y3="1.275960698940e1" z3="8.635480181403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.198589021904e0" y3="1.350395823074e1" z3="2.128934305785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219883350958e0" y3="1.490026664311e1" z3="8.094730609522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.048049963773e-2" y3="1.559494182827e1" z3="-3.339339468421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506516185823e0" y3="1.275653798538e1" z3="2.627417400684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265876399922e0" y3="1.344264438719e1" z3="-1.304730845752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286255802648e0" y3="1.487653944079e1" z3="-2.827816712326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492846063784e0" y3="1.561820972207e1" z3="9.539848970789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925106541352e0" y3="1.276964720094e1" z3="3.996114015150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699797674350e0" y3="1.347587514049e1" z3="3.379060711866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688522975991e0" y3="1.491003113409e1" z3="2.624855749143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920920403284e0" y3="1.560263583826e1" z3="2.665088446812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389425361596e0" y3="1.275979909058e1" z3="3.788769925529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159549287721e0" y3="1.347156013257e1" z3="4.036004948150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169879317916e0" y3="1.488234863705e1" z3="3.127010994366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380575383208e0" y3="1.556436061918e1" z3="1.601898561318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855619881770e0" y3="1.274248609079e1" z3="3.172709218987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608297735937e0" y3="1.347189970705e1" z3="3.237736013256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584760051335e0" y3="1.486632437543e1" z3="1.890289027298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812109395534e0" y3="1.559924101479e1" z3="-1.345608395184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230379352324e1" y3="1.276088616674e1" z3="3.408896363119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108842735989e1" y3="1.344016866496e1" z3="3.024446227043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110272045651e1" y3="1.485529973387e1" z3="-5.517904129833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234705993052e1" y3="1.557856185324e1" z3="7.957090874192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473198212293e1" y3="1.278565831571e1" z3="2.042275496967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354522170476e1" y3="1.348330139674e1" z3="3.088159766921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352619804140e1" y3="1.491466936484e1" z3="2.346244621090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478261733067e1" y3="1.562382867850e1" z3="2.303475018518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725427813104e1" y3="1.276331676482e1" z3="-7.221011693364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595809813985e1" y3="1.351918022708e1" z3="-7.993580264673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600072156162e1" y3="1.493499896681e1" z3="2.329016088228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721938720394e1" y3="1.562524055179e1" z3="2.851772176764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968762448314e1" y3="1.278538262209e1" z3="2.904493736817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846930534126e1" y3="1.350050031062e1" z3="2.222568946039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846256157049e1" y3="1.490063818781e1" z3="2.717246379162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968537021227e1" y3="1.560632303490e1" z3="2.074845678895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.349293925651e-3" y3="1.707059713594e1" z3="-2.114157371105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235903548975e0" y3="1.775366362524e1" z3="1.431222888428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217615079649e0" y3="1.916804282499e1" z3="1.970367665676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.643421777055e-2" y3="1.986738134239e1" z3="1.612782299752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477887815880e0" y3="1.701706500402e1" z3="1.456025735130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265537821747e0" y3="1.776236308491e1" z3="5.900100791297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272088698053e0" y3="1.914405052927e1" z3="1.708525994810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501938684928e0" y3="1.985647046934e1" z3="2.240612190758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910627682711e0" y3="1.699450639649e1" z3="1.649953533831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705408179878e0" y3="1.772302025218e1" z3="2.147873506165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713830132764e0" y3="1.914509209827e1" z3="2.160686143579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946100640644e0" y3="1.985378707147e1" z3="1.604969436713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404987337185e0" y3="1.697353278869e1" z3="-2.233603090157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115283219761e0" y3="1.771183979785e1" z3="-1.803340258662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162378185497e0" y3="1.915158723372e1" z3="4.704398345659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368723648709e0" y3="1.984170542471e1" z3="5.342800764146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847125050057e0" y3="1.705458026685e1" z3="3.554187989402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639342550170e0" y3="1.774596798449e1" z3="6.518903267845e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621668226856e0" y3="1.913308228648e1" z3="3.102188934567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850859165964e0" y3="1.984059724409e1" z3="1.189870884978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229490469549e1" y3="1.699546506882e1" z3="-2.856395087333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105334708939e1" y3="1.773210400218e1" z3="-1.138571011965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107678984147e1" y3="1.912606068460e1" z3="8.946402399943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231856189847e1" y3="1.984138884637e1" z3="1.333602275922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479781169897e1" y3="1.701859456175e1" z3="1.596523068170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359585509767e1" y3="1.774081867790e1" z3="-2.338549932783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355210616808e1" y3="1.916826863789e1" z3="1.782685438235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475197532482e1" y3="1.987478293946e1" z3="2.768492083334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722194366864e1" y3="1.704631922960e1" z3="3.077838829623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600125561894e1" y3="1.773410460589e1" z3="2.078448547433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600498472509e1" y3="1.915314095501e1" z3="4.890653033217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722170217461e1" y3="1.983147356687e1" z3="3.659514645109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967542463674e1" y3="1.704475971567e1" z3="2.115742834720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845101910484e1" y3="1.774471023612e1" z3="2.719436420552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844825787641e1" y3="1.915800756554e1" z3="1.867527540213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968379259405e1" y3="1.987953285132e1" z3="1.796392720974e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.050559093697e-2" y3="1.642649369257e1" z3="-1.525391058981e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.687257265006e0" y3="1.727030995203e1" z3="-1.452043752905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300701581984e1" y3="1.733533915490e1" z3="-1.506240557663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.427315662777e0" y3="1.405171854352e1" z3="-1.477944942782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046182327115e1" y3="1.514274750525e1" z3="-1.369032961866e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658545278607e1" y3="1.317431791702e1" z3="-1.319068907253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.271356042014e0" y3="9.904854189118e0" z3="-1.376655513682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.885413194234e0" y3="8.928448965481e0" z3="-1.504420490781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350807641516e1" y3="9.913055478115e0" z3="-1.413145863763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.121567820949e0" y3="8.802406424442e0" z3="-1.484366285326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046530406948e1" y3="8.795270177342e0" z3="-1.462667305245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777819782279e1" y3="6.749162978710e0" z3="-1.349273837084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.861005331617e0" y3="2.551796616720e0" z3="-1.410244893594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503992752822e0" y3="2.562905519813e0" z3="-1.381707979850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409731122742e1" y3="2.556039456375e0" z3="-1.345577405441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307063843854e0" y3="1.479980197857e0" z3="-1.389989421630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.672669668261e0" y3="1.285675140786e0" z3="-1.505962153649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661575507551e1" y3="3.870371545188e-1" z3="-1.483879821169e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0135,-.0175,.0668;-1.172,.6814,.0348;-1.169,2.1298,-.2168;.0273,2.8926,.0876;2.5169,-.0061,.1222;1.2679,.7014,-.1593;1.2696,2.1841,-.0968;2.5079,2.8655,.2226;4.9496,.0029,.1354;3.7073,.7105,.1127;3.6838,2.1353,.142;4.9008,2.8652,-.0791;7.3716,-.0289,.0469;6.1788,.6738,.0302;6.2019,2.1161,-.2061;7.4069,2.8498,.1271;9.8735,-.0207,.1224;8.6284,.6925,-.233;8.6321,2.1309,.1023;9.8485,2.8404,.3143;12.3063,-.0181,.2561;11.0641,.6897,.2403;11.0594,2.1306,.3006;12.2668,2.8554,.2558;14.723,.0047,.0241;13.5156,.6908,.1437;13.4889,2.1311,-.0688;14.7564,2.8887,-.0637;17.2425,.0021,-.2317;15.9494,.7457,-.246;15.998,2.1541,.0871;17.188,2.8374,.1804;19.6984,.0235,.1043;18.4713,.7411,.0555;18.4159,2.1205,.118;19.6432,2.8673,-.1205;.0094,4.2577,.2363;-1.2315,4.9696,.2237;-1.2218,6.3982,.281;.0006,7.0963,.3049;2.495,4.2787,.3442;1.2526,4.9757,.3284;1.2353,6.382,.3276;2.4641,7.1129,.3064;4.9367,4.2869,.2449;3.7207,4.9777,.3713;3.7279,6.4012,.2995;4.9306,7.0715,.103;7.3978,4.2335,.2414;6.1605,4.9561,.2444;6.1693,6.3874,.1842;7.3925,7.0591,.0945;9.8453,4.247,.376;8.6186,4.9501,.3386;8.6136,6.3678,.2405;9.8508,7.0521,.1767;12.2818,4.2547,.3219;11.0644,4.9597,.3917;11.0556,6.3766,.3163;12.3,7.1126,.2964;14.752,4.3143,.2267;13.5358,4.9865,.3095;13.5284,6.3999,.374;14.7596,7.1031,.3539;17.2121,4.2774,.1891;15.9803,4.9953,.2191;15.9592,6.3957,.2457;17.1675,7.127,-.0784;19.6646,4.2939,.1734;18.4241,4.957,.1635;18.4607,6.3858,-.1111;19.6875,7.1049,.1429;-.0373,8.5039,.1686;-1.2294,9.2315,.1888;-1.2217,10.6544,.1833;-.0156,11.3817,.0963;2.4424,8.4871,.199;1.2112,9.1907,-.0856;1.2396,10.666,-.1526;2.4927,11.3551,.1822;4.9077,8.4886,-.2959;3.6533,9.224,-.1564;3.7017,10.6598,.1402;4.9257,11.3496,.2731;7.4288,8.4991,-.1839;6.1687,9.2657,-.3023;6.1655,10.6612,.1195;7.3804,11.3367,.2575;9.84,8.484,-.1749;8.6345,9.2383,.0638;8.6247,10.6154,.1845;9.8645,11.3275,.2475;12.3127,8.4725,.0642;11.1198,9.2254,-.2517;11.0834,10.6588,.073;12.2867,11.3674,.1661;14.783,8.511,.1773;13.5524,9.1552,-.1698;13.5271,10.6937,-.1986;14.7759,11.3863,.0416;17.221,8.5532,.1719;15.9766,9.241,.1489;15.9844,10.6633,.0552;17.2227,11.3343,.1435;19.665,8.5098,.187;18.4239,9.2182,.2019;18.4435,10.6361,.2452;19.676,11.3631,.2492;-.0045,12.7596,.0864;-1.1986,13.504,.2129;-1.2199,14.9003,.0809;-.0105,15.5949,-.3339;2.5065,12.7565,.2627;1.2659,13.4426,-.1305;1.2863,14.8765,-.2828;2.4928,15.6182,.0954;4.9251,12.7696,.3996;3.6998,13.4759,.3379;3.6885,14.91,.2625;4.9209,15.6026,.2665;7.3894,12.7598,.3789;6.1595,13.4716,.4036;6.1699,14.8823,.3127;7.3806,15.5644,.1602;9.8556,12.7425,.3173;8.6083,13.4719,.3238;8.5848,14.8663,.189;9.8121,15.5992,-.1346;12.3038,12.7609,.3409;11.0884,13.4402,.3024;11.1027,14.8553,-.0552;12.3471,15.5786,.0796;14.732,12.7857,.2042;13.5452,13.4833,.3088;13.5262,14.9147,.2346;14.7826,15.6238,.2303;17.2543,12.7633,-.0722;15.9581,13.5192,-.0799;16.0007,14.935,.2329;17.2194,15.6252,.2852;19.6876,12.7854,.2904;18.4693,13.5005,.2223;18.4626,14.9006,.2717;19.6854,15.6063,.2075;.0033,17.0706,-.2114;-1.2359,17.7537,.1431;-1.2176,19.168,.197;.0264,19.8674,.1613;2.4779,17.0171,.1456;1.2655,17.7624,.059;1.2721,19.1441,.1709;2.5019,19.8565,.2241;4.9106,16.9945,.165;3.7054,17.723,.2148;3.7138,19.1451,.2161;4.9461,19.8538,.1605;7.405,16.9735,-.2234;6.1153,17.7118,-.1803;6.1624,19.1516,.047;7.3687,19.8417,.0534;9.8471,17.0546,.0355;8.6393,17.746,.0065;8.6217,19.1331,.031;9.8509,19.8406,.119;12.2949,16.9955,-.2856;11.0533,17.7321,-.0114;11.0768,19.1261,.0895;12.3186,19.8414,.1334;14.7978,17.0186,.1597;13.5959,17.7408,-.2339;13.5521,19.1683,.0178;14.752,19.8748,.0277;17.2219,17.0463,.3078;16.0013,17.7341,.2078;16.005,19.1531,.0489;17.2217,19.8315,.0366;19.6754,17.0448,.2116;18.451,17.7447,.2719;18.4483,19.158,.1868;19.6838,19.8795,.1796;-.0905,16.4265,-1.5254;6.6873,17.2703,-1.452;13.007,17.3353,-1.5062;1.4273,14.0517,-1.4779;10.4618,15.1427,-1.369;16.5855,13.1743,-1.3191;1.2714,9.9049,-1.3767;6.8854,8.9284,-1.5044;13.5081,9.9131,-1.4131;4.1216,8.8024,-1.4844;10.4653,8.7953,-1.4627;17.7782,6.7492,-1.3493;-1.861,2.5518,-1.4102;5.504,2.5629,-1.3817;14.0973,2.556,-1.3456;1.3071,1.48,-1.39;8.6727,1.2857,-1.506;16.6158,.387,-1.4839;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.5674439</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7564307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0029574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.7296844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6214042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0518944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.7849402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3264438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1038551</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8098046</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.4017850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0910284</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1740862</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8382195</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1084435</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8226111</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6276819</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1124323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4060664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3536391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1057938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5521006</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5385086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1004716</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5987972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5990665</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0967916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6010233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6027462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0970071</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6102674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6138945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0976212</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6093703</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6123141</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0982353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6098837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6118324</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0984096</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6087699</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6099759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0983903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6080955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6086368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0983852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6095257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6098902</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0984109</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6113392</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6118335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0983627</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.611796</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.089819917373e-1 -2.049254164372e-1 5.391031581540e-2 -1.281677656125e0 7.701214192054e-1 -1.513238964573e-1 5.526646636974e-2 -1.419831629453e-1 7.171158684359e-2 -3.961419569968e-2 -2.052694672515e-1 -9.366251887280e-2 -4.064934913908e-1 -7.026036334972e-2 5.677052670733e-2 2.294515007034e-1 -6.045269211458e-1 -1.258323496851e-1 2.071577536529e-1 3.648030935067e-1 9.090819194354e-2 1.034694098487e-1 -2.761369702535e-2 8.399883226148e-2 -1.666536056343e-1 -1.709844639644e-1 -3.658629989471e-2 3.020508623041e-1 1.100988677995e-1 3.000302640815e-2 -2.958769622501e-1 -1.816164125295e-1 -7.812352791089e-2 3.924959150564e-1 4.535572027284e-1 -6.661270441932e-2 -1.572671084071e-1 1.555426375400e-1 -1.361461039358e-1 7.234047447807e-3 -2.053674693046e-2 -8.519871547174e-3 -6.841640393698e-2 1.871157979802e-1 4.784018675557e-2 2.875461062071e-1 -3.517669285277e-1 -1.360640229227e-1 1.466369704169e-1 2.552459522184e-1 
-7.097694847974e-5 1.962889793896e-1 -1.595670114713e-1 4.276928687850e-1 -4.879656889317e-1 3.691261011514e-1 -5.715275104937e-1 3.682477134102e-1 -3.485499142866e-1 6.349840606945e-2 -2.205696575938e-1 9.119268528256e-2 -1.817028985599e-1 -1.253771377155e-1 -2.110160417313e-1 1.436172480864e-2 2.596789312852e-1 1.727454112120e-1 -6.125903774585e-2 -2.381182780691e-1 -1.563711705813e-1 -2.473383935014e-2 -3.158976192569e-1 5.025671115316e-1 -2.001820682934e-2 3.471814973665e-1 -4.423607390789e-1 7.563744162177e-2 -1.228428089183e-1 2.871712897034e-1 -1.700346399459e-1 2.742256621376e-1 4.045502501181e-2 -6.767118281292e-2 4.336870848486e-1 -4.944259180716e-1 7.465579920928e-2 -4.460012917543e-2 6.073403096471e-2 -2.416822727093e-2 -1.615857826006e-1 4.579256162990e-1 -8.432028845812e-2 -8.116720158840e-2 1.267313426022e-2 -2.307840829346e-2 2.905374257191e-1 -3.197136934130e-2 -3.241228553534e-3 -3.114536547003e-1 3.200665722707e-1 -8.446704424665e-2 4.695581332956e-1 -3.851930033063e-1 -1.930806552819e-1 
-2.365012442602e-1 6.578306599864e-2 1.235215508316e-1 1.565515185649e-1 -1.527670765034e-1 -2.401326036038e-2 -1.769994008999e-1 2.694333172885e-1 1.956337771479e-1 -2.647211963948e-1 -3.127392679647e-1 -2.067323349240e-2 -1.607094723170e-1 7.225572152055e-1 -1.226632567054e-1 -1.482600720657e-1 -2.201096685473e-1 -1.073366303851e-2 4.439404368265e-2 6.884458852963e-1 3.323265906540e-2 1.311271712589e-1 -4.735014195383e-1 2.192627350478e-1 4.143518818319e-1 2.719956107875e-2 4.986060082741e-2 1.694377265191e-1 -3.165341838699e-1 -1.558086183100e-2 -5.444641537504e-2 4.185461152815e-1 6.781419563801e-3 -1.882009915121e-1 6.232194234331e-2 5.744704850225e-2 1.868487323219e-2 3.730610407026e-1 -1.295971337832e-1 -2.393725154625e-1 1.648782487246e-1 6.036625287392e-2 -4.081375837587e-2 3.009100619559e-1 5.284612421102e-2 -1.231264136161e-2 -3.819069802161e-1 -3.181893091291e-2 5.385664714649e-2 3.505576509208e-1 -1.070502805674e-1 -2.702155639070e-1 9.708075497720e-2 9.616634675227e-2 1.395710497983e-2 
3.683549139666e-1 -1.304604735629e-2 -3.499130490666e-2 -4.875660644081e-1 2.510016183516e-2 -2.247323911332e-2 4.655035694166e-1 -1.351057897757e-1 4.611256568995e-1 9.146171555473e-2 7.883656701795e-2 1.856317016224e-1 4.658183446981e-2 9.699165732949e-2 6.596168671290e-2 3.401245292945e-1 2.037129269963e-2 -4.325419188662e-1 -5.875378763796e-4 -6.613695051365e-3 7.121633175903e-2 -3.615543623429e-1 4.015803529902e-2 -5.576985933526e-1 2.383607212979e-1 1.374711347929e-1 2.157988448297e-1 -3.396963895646e-1 7.684580798757e-2 -2.072629571437e-1 4.146600442454e-2 -2.857787106449e-2 1.671923762836e-1 -1.719208118590e-1 -5.461890632718e-2 -2.350182822403e-1 1.231147021909e-1 1.331042205866e-1 2.681228598570e-1 -1.088555859167e-1 7.898175890323e-2 -2.549018689797e-2 1.601794637776e-1 -8.490204077578e-2 1.658801329685e-1 -3.760883215536e-1 -8.727745353960e-2 1.145534642270e-2 2.504639018104e-4 -1.021359023106e-2 -1.098495125777e-1 -3.687145203892e-1 -1.459326767712e-1 2.645175114689e-1 5.092906355118e-1 
2.393644287806e-1 3.044439180155e-1 -6.210461340466e-1 1.997286798911e-1 -1.117633490049e-1 -5.767487152451e-1 -4.304306725730e-2 -4.083523180311e-1 4.491161103459e-1 5.213693688117e-2 1.718993619703e-1 -1.120459644766e-1 -1.289253028941e-1 2.867946232520e-1 -9.976799329108e-2 -2.771532389096e-1 7.169392848093e-2 -2.787468572203e-1 2.224358623207e-1 -3.338231773394e-2 4.314292667671e-1 2.344130079198e-1 5.592979525576e-1 3.511975878364e-1 -7.402329054959e-2 8.816971024740e-2 -5.110356152564e-1 4.203418057873e-2 -4.291201700979e-1 2.564326133880e-1 8.673716982566e-2 -3.044297533177e-1 1.082748243953e-1 -1.585639348096e-2 1.598943689481e-1 1.607236047429e-2 -6.495594214106e-2 -5.006377007089e-1 -3.721127817842e-1 -1.958028585738e-1 -1.826660484237e-1 -2.745583292238e-1 -5.142199864752e-2 -5.575550887759e-2 4.540535746344e-1 1.016713252828e-1 -2.527979880058e-1 -6.780741613142e-2 -1.318134085374e-2 1.493224573269e-1 -6.752627243893e-1 1.777925764934e-1 2.596990408322e-2 5.961739229656e-1 1.974857320233e-1 
-7.069588209505e-2 -4.474399638498e-1 1.429890827440e-2 -1.488325311618e-1 3.751260752381e-1 -1.170777001174e-1 2.638949973729e-1 -2.955163720540e-1 1.792341676054e-1 -1.314753629155e-1 2.293453288059e-1 1.420440837129e-1 4.933838900409e-1 1.982797102223e-1 -9.793832204206e-3 -1.415737254218e-1 -5.086655584473e-1 -2.649850639905e-1 1.782710571519e-1 -1.848717520034e-2 -1.837296456224e-1 -1.781580753286e-2 8.404149983126e-2 -5.243775821106e-2 1.379540521261e-1 2.278889216291e-1 8.979861364204e-3 -1.361199385307e-1 -9.768841694100e-2 1.390345323592e-1 -1.240482648996e0 -2.960336552702e-2 -5.975130161919e-2 4.580511812842e-1 -3.181502748216e-1 -6.276788908873e-2 -2.547652308073e-2 2.477507435368e-1 1.968503386294e-1 6.124959369055e-1 -5.171394540616e-1 -7.224048140365e-2 -3.530450991926e-2 -1.154462513817e-1 -5.982619276133e-2 7.236593621928e-1 2.419714225753e-1 1.062503602808e-1 -8.049613513572e-1 8.723940176860e-1 -1.260442891419e-2 1.642328496163e-1 -2.474079976401e-1 1.184130949363e-1 1.406278503583e-1 
7.608701088609e-3 1.419733544481e-1 -2.608630612749e-1 -4.249621174557e-1 -4.382886195738e-2 -1.845967170204e-1 5.803318259493e-2 -1.167904504936e-1 1.809458691126e-1 2.929739135700e-1 8.484277423575e-3 -6.174417759406e-1 -2.773097070096e-1 -2.290392287810e-1 4.168716925439e-1 -9.092716777641e-1 -1.052663361145e-1 -5.604719388360e-2 1.138588234374e0 -3.731637727014e-1 -1.181697646153e-1 -2.455220250561e-1 -9.677018086639e-2 -5.032034405329e-2 -2.952193963244e-1 2.366010835972e-2 1.036041387465e-1 -1.942789959518e-2 9.151112972052e-2 7.718069987751e-2 -2.215502904003e-1 9.011339087694e-2 3.067971893994e-1 -1.245290709872e-1 1.906159159614e-2 -2.334729948043e-1 1.426650694969e-2 5.226239401133e-2 3.100939315914e-1 -8.376328977608e-2 3.566404644973e-2 -6.789496155855e-1 1.967212269969e-1 -5.645685077638e-2 2.133942907496e-1 -1.019105661978e-1 4.317428163978e-3 4.958900325177e-1 3.744292985197e-1 -3.939221294189e-2 2.488656871668e-1 -3.774477627356e-1 5.234641924794e-2 1.909911249725e-1 1.108202383063e-1 
5.918341264625e-2 4.607211693511e-1 -2.942124311119e-1 -3.047359267711e-1 4.173884312645e-1 1.413657075725e-3 1.170382321260e-1 -1.152608427492e0 1.853855754921e-4 -1.075044647078e-1 -2.756733802239e-1 -1.907512492229e-1 -5.642555729756e-3 -5.554845162666e-1 6.122797518181e-1 -2.470702304436e-1 3.651952631561e-1 -2.508947702328e-1 -2.953734422965e-1 -6.983437572855e-1 -6.780938550894e-2 7.923982744085e-2 5.877733803948e-1 -3.283127140054e-1 -2.869875188192e-2 -2.016026157300e-1 3.375789953132e-1 1.859697743802e-1 -1.756091214527e-1 3.194861723362e-1 -2.029298767327e-1 1.590756854465e-1 -8.449558578290e-2 5.896364832562e-1 1.829976750803e-1 2.865295231477e-1 3.563682449201e-2 8.666229734075e-3 -8.931003252181e-2 -2.179141715730e-3 -4.925368688585e-1 1.914931933826e-1 -1.015628604936e-1 5.306787596961e-1 -6.485755590973e-2 7.923165303030e-2 -3.382954399824e-1 -1.408859216042e-1 -1.073395727324e-1 2.727741269616e-1 1.534140400126e-1 -3.394938675572e-2 8.691901115515e-2 4.181268569190e-1 1.136485522701e-1 
3.079180104349e-2 2.327815617567e-1 1.082653075871e-2 6.115351675965e-1 -2.711322460085e-1 9.390115938381e-2 -8.465986192157e-2 -5.438926042806e-1 4.783981816113e-2 -3.125736736700e-1 4.060386715790e-1 -1.046694205688e-2 1.773413830391e-1 -2.436741284746e-1 2.338946056684e-2 -5.716066193571e-1 -1.167647774438e-1 -6.961404948997e-2 2.263979558133e-1 8.078847225141e-2 -4.718328279412e-2 -5.724263505312e-1 2.431442829575e-1 8.031571982209e-2 2.419491790828e-1 -2.373393799735e-1 1.464766241988e-1 8.009456402131e-2 5.902092497787e-3 -9.628047802332e-3 5.710913493123e-2 9.929792401378e-2 3.550423019976e-2 7.432875695590e-2 1.971459170915e-1 1.819538333797e-1 3.147776545630e-1 3.662240279336e-1 3.292101869500e-2 -5.567652958081e-1 1.697763915274e-2 6.255168949253e-2 3.894054724325e-1 -2.606228886546e-1 -2.092349437802e-2 -1.231109275234e-1 -4.741444764391e-1 -1.646438831914e-1 -4.777615156059e-1 -3.815655561509e-1 -1.555027572325e-1 7.219363432742e-2 3.960957274269e-1 1.228155415686e-1 1.695471687289e-1 
-3.642168440158e-1 -1.729188921011e-2 2.663409249495e-1 -1.568283613883e-1 2.686134811601e-1 5.341736620745e-1 -2.473300389646e-1 -1.740005011788e-1 1.033429861486e-1 4.652733115615e-1 1.170632239104e-1 -3.853618289447e-2 -1.489530628144e-1 -4.615750411215e-2 -8.824436278684e-2 9.786876714318e-2 -2.817149316110e-1 -3.643476681508e-1 -2.325206842186e-1 1.342886448576e-1 -4.482199553225e-1 3.276890065130e-1 4.909775572513e-2 4.491559226860e-1 -4.495262217407e-1 5.325928944787e-2 3.010323388165e-1 -7.012154421431e-1 -4.853563216903e-2 -1.369478193110e-1 4.708428068146e-1 3.430046509328e-2 6.977443074193e-2 1.495693595139e-1 1.384493677273e-1 -4.656950637535e-1 2.702475639956e-1 -4.554404252450e-2 4.301209297475e-1 -2.918015987552e-1 1.396325032436e-2 -1.048593925018e-1 5.053624132159e-1 1.214604823394e-1 3.762020160765e-1 -1.638098699684e-1 9.017389444848e-2 -6.694296104404e-1 -9.269263893864e-2 -3.370306468058e-3 -4.986508565848e-2 -2.558732337955e-1 9.834469403237e-2 2.640210802724e-1 9.788284338034e-2 
-3.946184789205e-2 -1.265508352864e-1 9.387338552888e-3 2.008728568608e-2 -6.506139924663e-2 -1.064165644596e-1 2.820638726651e-1 -6.030051459357e-2 -1.131497755474e-1 3.124632600586e-1 3.389896279111e-1 -1.070029061534e-1 -2.767775216686e-1 -7.251768784640e-3 -5.059944550124e-2 -3.352769699549e-1 1.334329542323e-1 -7.910975054696e-2 -1.445511886526e-1 7.203903529700e-2 8.055676316303e-2 8.115539477050e-2 2.200850998925e-1 8.701530713910e-2 1.174551724507e-1 -1.488868326230e-1 1.035429456712e-1 -2.914937400919e-1 7.867432499393e-2 -8.904886358898e-2 4.400535871054e-2 -2.779649327027e-2 2.936938189591e-2 -2.148451942355e-1 -8.946706722652e-3 -4.965207830502e-2 -8.291454506933e-2 -1.557355532644e-1 -1.396879914222e-1 1.666625162911e-1 -1.411222225251e-1 -5.865638565659e-2 5.636079763423e-3 -1.150014285682e-2 6.881772316756e-1 2.283014681327e-1 1.785780908105e-2 -2.563937868206e-2 -1.226180320521e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.167608595735e-1 1.058146347062e-1 -1.032594785641e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.281677656125e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.798534032966e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.281677656125e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020616232491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836038534025e-1 5.136120085844e-1 4.533956515393e-1 7.524786057690e-1 4.535522090964e-1 5.151375858187e-1 1.877758629538e-1 4.950178376242e-1 4.991260745815e-2 3.444860061028e-2 4.282563397871e-3 3.093007563339e-2 4.646877060350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017250880691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924803848765e-1 5.095231366127e-1 4.657777962405e-1 7.569659614173e-1 4.522279527818e-1 4.759572954921e-1 1.851869919491e-1 5.165202903568e-1 4.543961668544e-2 2.653286177947e-2 4.728650355462e-3 3.610497018402e-2 4.980497195952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991251141521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904926160429e-1 5.856524879812e-1 3.889113303178e-1 5.912305513421e-1 3.901854762200e-1 5.431218247558e-1 2.984959205973e-1 5.136313008684e-1 5.104849113965e-2 6.268196443046e-2 5.950484782077e-2 5.989171654148e-2 5.640261346274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035079924055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089130928386e-1 5.021604116233e-1 4.582112759091e-1 7.689691544193e-1 4.853857143575e-1 5.083282560503e-1 1.810821322233e-1 4.620319037862e-1 4.961030879009e-2 3.092616705014e-2 8.753416179657e-3 2.530137000885e-2 4.540672081823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011012698966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941375971765e-1 5.101101885089e-1 4.507473259112e-1 7.588962302108e-1 4.606483894595e-1 5.075767238465e-1 1.817906644284e-1 4.864790945272e-1 4.770368172821e-2 3.253379391700e-2 4.969987836770e-3 2.856023299287e-2 4.685878842179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987245542376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932917119681e-1 5.866587581952e-1 3.894578342274e-1 5.911258425809e-1 3.946144635984e-1 5.086872755990e-1 2.880442903745e-1 5.531795061301e-1 5.670342664192e-2 5.699410413674e-2 5.924984556886e-2 6.078045118232e-2 4.845803217284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979154502926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866609373933e-1 5.906801293084e-1 3.911847649374e-1 5.736133528774e-1 3.817301009160e-1 5.171812001250e-1 2.891877969420e-1 5.659691794234e-1 5.351204925304e-2 5.114599896339e-2 6.520037663274e-2 6.396050415277e-2 4.912811200116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017954710756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902106877332e-1 5.111589870695e-1 4.563711949996e-1 7.659856548617e-1 4.617050796947e-1 5.005594495961e-1 1.842061550742e-1 4.848294426296e-1 4.769865183528e-2 3.242262210719e-2 5.791337791026e-3 2.967043479766e-2 4.734501256600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990582029960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776069225443e-1 5.190697784471e-1 4.525669912414e-1 7.579098934691e-1 4.329529112644e-1 5.007095829823e-1 1.756955865142e-1 5.110094405849e-1 4.778931348065e-2 3.190835474940e-2 2.513312921510e-3 3.401051160395e-2 4.683943015672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996645462422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734229434545e-1 5.217837712914e-1 4.411742888892e-1 7.470184936108e-1 4.489220129371e-1 5.057159195410e-1 1.828376419000e-1 5.076789699443e-1 4.654128257652e-2 3.447680297585e-2 3.114025670422e-3 3.504523328964e-2 4.891407634079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005597494589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887450827707e-1 5.144042684200e-1 4.322716025429e-1 7.410432630374e-1 4.698266296282e-1 5.157019713205e-1 1.867754636879e-1 4.903005823852e-1 4.646884337984e-2 3.506402187849e-2 6.225011594271e-3 2.915974391553e-2 4.961101002769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975679750508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939193167342e-1 5.848692400430e-1 3.939243865652e-1 5.781673755320e-1 3.846601856876e-1 5.468868402116e-1 2.891798894568e-1 5.274765184688e-1 4.921909087496e-2 5.781669145895e-2 6.559447860459e-2 5.196884677691e-2 5.199689009333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020044009719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993356186457e-1 5.126565113791e-1 4.566238883426e-1 7.561982965253e-1 4.663105658443e-1 5.068092114120e-1 1.727919453176e-1 4.888648620632e-1 4.772437612111e-2 3.288566167209e-2 4.709551749901e-3 2.759593108655e-2 4.753758955965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017110524163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938953096452e-1 5.095919925591e-1 4.581371409846e-1 7.486951653732e-1 4.543129839974e-1 4.843218245546e-1 1.880869398197e-1 5.165743790490e-1 4.538060538174e-2 2.659862255417e-2 4.846339484210e-3 3.627525378856e-2 5.039396697195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988233750648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877148207368e-1 5.872538212456e-1 3.855841741541e-1 5.870956505130e-1 3.873428297509e-1 5.463291520481e-1 3.035343859918e-1 5.128932507771e-1 5.162657796559e-2 6.320401762713e-2 5.869299303785e-2 6.020602400357e-2 5.675605279658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034787012934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089588534841e-1 4.994931756627e-1 4.443215212353e-1 7.655249308953e-1 4.764249331830e-1 5.112028533960e-1 1.923502446502e-1 4.713138745212e-1 4.883362440651e-2 3.411844561049e-2 8.124021293635e-3 2.683455670704e-2 4.728597788840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009443112013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010552949257e-1 5.121072905927e-1 4.534069106145e-1 7.452892102958e-1 4.719625610587e-1 5.071003430408e-1 1.761411270299e-1 4.825213073737e-1 4.652047760741e-2 3.319791143511e-2 6.347760213171e-3 2.645689440366e-2 4.733602342153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006059798879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.510290577851e-1 6.106829789507e-1 3.890407252619e-1 5.624941282815e-1 3.809886346068e-1 5.121881330759e-1 3.269242508029e-1 5.455797123759e-1 5.730465138281e-2 7.040227615145e-2 7.594449180403e-2 7.540909997779e-2 4.807165842264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926472005094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.430176744071e-1 5.742263323254e-1 4.528152026235e-1 5.761782605482e-1 4.189787164553e-1 5.015250826119e-1 2.165434909119e-1 5.403320098893e-1 4.846950458946e-2 3.050025391617e-2 3.532777876030e-2 4.316131008405e-2 4.539638797103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009568534252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821494141306e-1 5.127294355566e-1 4.406752915415e-1 7.593612987861e-1 4.465507569045e-1 5.127786589042e-1 1.907737095716e-1 4.989544412033e-1 4.892710705857e-2 3.340750643500e-2 5.207362486321e-3 3.076411914371e-2 4.728943253027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997369453256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773237245864e-1 5.197374301096e-1 4.510026650681e-1 7.598682881340e-1 4.468070080394e-1 5.035895786715e-1 1.730615740026e-1 5.018916670457e-1 4.801714390758e-2 3.219894787617e-2 2.065799106956e-3 3.507222499475e-2 4.673340171316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999005190368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829820247492e-1 5.157114812301e-1 4.434157493272e-1 7.587662298995e-1 4.503723474854e-1 4.991506320167e-1 1.789741433599e-1 5.050968592062e-1 4.559681785428e-2 3.245530311547e-2 2.740853045863e-3 3.443990407830e-2 4.930284500036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988289089517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788232781025e-1 5.207009453483e-1 4.392926760928e-1 7.414503588018e-1 4.495989167070e-1 5.068587450501e-1 1.772784483614e-1 5.077473580946e-1 4.589860016858e-2 3.420957129999e-2 2.348167103914e-3 3.541089073501e-2 4.867113365148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015477756081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947388480988e-1 5.089685172571e-1 4.420004266983e-1 7.647077421233e-1 4.721863282810e-1 5.113548322630e-1 1.803955911327e-1 4.805363180495e-1 4.750196183690e-2 3.236162039707e-2 5.829094651371e-3 2.751236181799e-2 4.738411347414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013650245999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955590757539e-1 5.088137288574e-1 4.448518543515e-1 7.509486321361e-1 4.666933574290e-1 5.086045580582e-1 1.867968665424e-1 4.882324056576e-1 4.767274671804e-2 3.482452506432e-2 5.679520445938e-3 2.758566849458e-2 4.738730648986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022369501588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954169197536e-1 5.076294873169e-1 4.611473395496e-1 7.702051254237e-1 4.552579975664e-1 4.813569722261e-1 1.799608808320e-1 5.088901489500e-1 4.647823558460e-2 2.690029064217e-2 4.803396551175e-3 3.517485274745e-2 4.914785444388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979506847400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872216823984e-1 5.902066980597e-1 3.863787217577e-1 5.721209166582e-1 4.052176633450e-1 5.492371524496e-1 2.910003286787e-1 5.187970257385e-1 4.919831054089e-2 6.087750012347e-2 6.124129807734e-2 5.469752612419e-2 5.331202344794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975872736590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866389938271e-1 5.932900161142e-1 3.844266044332e-1 5.838891588119e-1 3.840779747770e-1 5.511688702495e-1 2.807003663965e-1 5.297379790515e-1 5.067188131719e-2 5.835071847019e-2 6.102606490206e-2 5.933155951576e-2 5.256254872359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980391241327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950102536427e-1 5.829685249777e-1 3.856643230595e-1 5.905453039652e-1 3.963296673523e-1 5.437916031540e-1 2.892197072403e-1 5.177179507374e-1 4.930565289334e-2 5.992568609246e-2 6.289523064218e-2 5.352276755945e-2 5.349457001030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988535585515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867488075442e-1 5.870021522788e-1 3.958089564240e-1 5.732772610059e-1 3.862741162314e-1 5.421559307608e-1 3.057645046074e-1 5.235449670603e-1 5.154098628967e-2 6.195644607170e-2 6.327406159962e-2 5.790707304781e-2 5.328032259389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036626916132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102461231625e-1 5.033765238895e-1 4.736817146594e-1 7.739891896275e-1 4.752940491867e-1 4.730193431544e-1 1.737541255939e-1 4.929313957740e-1 4.694947629047e-2 2.658687057301e-2 8.363948243875e-3 3.005926384449e-2 4.837489213185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997960561873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727784117500e-1 5.197987142042e-1 4.425949286545e-1 7.502370870214e-1 4.473006152610e-1 5.007860086885e-1 1.858533237792e-1 5.089901624124e-1 4.659948258735e-2 3.471756340459e-2 2.069308964428e-3 3.762204906762e-2 4.861290607783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995939057011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766049761729e-1 5.187858180958e-1 4.514673463363e-1 7.544753251197e-1 4.321061939656e-1 5.025501816141e-1 1.789098039798e-1 5.140202769876e-1 4.759837012950e-2 3.393111523255e-2 2.366938725930e-3 3.564798502549e-2 4.747472562608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013267745582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927875502959e-1 5.106655757521e-1 4.477078605777e-1 7.525721533305e-1 4.729868159941e-1 5.098817177602e-1 1.864520579946e-1 4.765974128469e-1 4.935044951951e-2 3.450996921243e-2 5.963111766300e-3 2.817302015427e-2 4.562005037776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011359536440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914407705290e-1 5.116424468255e-1 4.493851215178e-1 7.593517977735e-1 4.675954358773e-1 5.104514989449e-1 1.814317821048e-1 4.775752265427e-1 4.962207136841e-2 3.362618301777e-2 5.405643546549e-3 2.811093207494e-2 4.572062631665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977681480613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970416304176e-1 5.840750272163e-1 3.864523035777e-1 5.812928432280e-1 3.900479387261e-1 5.481476915238e-1 2.875959935936e-1 5.247681531634e-1 5.002664077352e-2 5.940841433923e-2 6.557154287065e-2 5.179853964262e-2 5.145476154023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998693903087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745381685421e-1 5.191176775514e-1 4.537579293778e-1 7.497993041750e-1 4.397785333372e-1 5.064318289485e-1 1.859941401728e-1 5.022747914883e-1 4.911012990444e-2 3.683376505852e-2 2.804299091498e-3 3.271572838336e-2 4.553760705651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997830547081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770211991517e-1 5.181522687129e-1 4.442431754862e-1 7.613059834011e-1 4.445615716530e-1 5.018287393585e-1 1.774422456700e-1 5.089259564967e-1 4.698544335316e-2 3.283822819561e-2 2.515487163820e-3 3.449193857337e-2 4.751830986530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997569863387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747293086721e-1 5.203486054616e-1 4.416473171701e-1 7.527865777339e-1 4.478452161283e-1 5.076153235180e-1 1.775609634307e-1 5.086580281344e-1 4.675658441503e-2 3.503631006933e-2 2.004722708823e-3 3.440248368404e-2 4.817842226107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999067845775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799470167714e-1 5.172736899310e-1 4.516508179579e-1 7.629714283739e-1 4.377806273503e-1 5.001754281307e-1 1.741881706868e-1 5.107484697972e-1 4.753985386846e-2 3.466084090290e-2 2.020989708354e-3 3.299802183450e-2 4.711249046104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998818507663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801829411281e-1 5.173800617970e-1 4.497282589346e-1 7.610270266522e-1 4.427967420660e-1 4.998519709352e-1 1.721070877491e-1 5.094704440035e-1 4.660866603027e-2 3.583596157111e-2 1.895503912889e-3 3.399221857902e-2 4.794162430388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996477767579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852300284708e-1 5.148446654185e-1 4.501819848003e-1 7.677469378894e-1 4.456103848988e-1 5.040142715912e-1 1.656551842154e-1 5.000168363529e-1 4.778309990848e-2 3.472706092727e-2 1.853793869223e-3 3.287129604947e-2 4.594222318757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996249078859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825993876274e-1 5.165394393463e-1 4.411415351990e-1 7.609112955957e-1 4.484846194597e-1 5.123864500678e-1 1.684912348188e-1 5.008887970182e-1 4.865787636237e-2 3.586625962122e-2 1.564518648648e-3 3.273301728067e-2 4.598464781296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990839056165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789623946140e-1 5.177723025767e-1 4.474591174633e-1 7.447528627034e-1 4.444886979615e-1 5.089616360533e-1 1.858661385011e-1 4.969086459096e-1 4.945621150072e-2 3.604077907408e-2 2.523690836836e-3 3.196056223718e-2 4.568601673300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011948684370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933008452856e-1 5.101716435996e-1 4.763281070709e-1 7.502389455887e-1 4.386387599445e-1 4.690885495723e-1 1.880288180790e-1 5.241360338899e-1 4.582950765197e-2 2.543985450263e-2 6.168601346605e-3 3.574891924886e-2 4.883009858894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000586892155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746895952414e-1 5.191520947285e-1 4.461100134709e-1 7.610473710027e-1 4.449941992404e-1 5.030301258589e-1 1.775474031686e-1 5.078760316184e-1 4.727346341699e-2 3.347536691795e-2 1.864600855979e-3 3.573291944281e-2 4.779370719136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993410170025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836792939566e-1 5.164772068420e-1 4.514146496216e-1 7.514769863321e-1 4.464220346638e-1 4.969386626307e-1 1.796509956640e-1 5.045723325966e-1 4.690128478838e-2 3.244429180362e-2 3.547677475507e-3 3.283139371217e-2 4.705335993762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016403799420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015316506692e-1 5.042657660377e-1 4.949088870013e-1 7.483564771922e-1 4.465611335918e-1 4.507275232311e-1 1.927819589603e-1 5.163641542660e-1 4.511842449828e-2 2.502275246630e-2 7.817416465264e-3 3.506659765141e-2 4.788105738883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991859812245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733594683295e-1 5.202541875387e-1 4.410679300486e-1 7.465946163983e-1 4.396768721337e-1 5.132657908834e-1 1.841753298572e-1 5.066797710002e-1 4.837699846452e-2 3.656822736252e-2 2.870149544789e-3 3.268353268973e-2 4.628693799421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991997049266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808363530824e-1 5.186893225072e-1 4.455914569622e-1 7.539911184684e-1 4.442475213282e-1 5.006814832269e-1 1.754560654979e-1 5.093033540084e-1 4.723005924319e-2 3.207610618084e-2 2.474349825500e-3 3.359445760569e-2 4.782540132880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997197318397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755206753997e-1 5.201729305870e-1 4.528420999964e-1 7.526128066939e-1 4.401944812195e-1 4.977816395330e-1 1.778325165105e-1 5.126009172693e-1 4.702494415469e-2 3.208276185468e-2 2.404913938476e-3 3.829265290083e-2 4.783397833908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025790683752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032678961236e-1 5.010030895144e-1 4.782751939023e-1 7.786407753555e-1 4.513946938195e-1 4.640577179319e-1 1.770737056231e-1 5.103029643583e-1 4.531322425355e-2 2.651928517818e-2 5.872368321111e-3 3.558891652269e-2 4.848085284806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994011232168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737296567589e-1 5.203341802096e-1 4.375851484314e-1 7.525436951965e-1 4.414215182442e-1 5.136309496663e-1 1.802478201441e-1 5.107124380813e-1 4.703964653299e-2 3.497002862936e-2 1.717302064511e-3 3.247325860413e-2 4.760558960438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994756795803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800746105980e-1 5.169363913068e-1 4.418099555463e-1 7.635779502314e-1 4.436049428899e-1 5.042713498370e-1 1.753122107556e-1 5.074443954418e-1 4.727085854853e-2 3.269489070634e-2 2.135115274732e-3 3.244799888844e-2 4.717612577769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001863972407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816974950261e-1 5.165886832362e-1 4.548059957085e-1 7.527618321164e-1 4.420946723739e-1 4.996878517852e-1 1.756329724009e-1 5.098407614107e-1 4.781562149504e-2 3.352510317928e-2 2.507627272292e-3 3.765156188012e-2 4.725379452256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023098512352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044704949795e-1 5.032567684555e-1 4.854915286041e-1 7.615305383925e-1 4.532720673281e-1 4.587248054727e-1 1.835411582467e-1 5.124642817434e-1 4.483099445109e-2 2.515000830961e-2 6.511140156903e-3 3.537954973878e-2 4.847517647303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994470747021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804600762861e-1 5.181383315237e-1 4.494738827134e-1 7.513466910822e-1 4.452512824467e-1 5.065405710160e-1 1.757673735461e-1 5.024461417686e-1 4.843168799163e-2 3.521426121012e-2 2.721311581263e-3 3.234472217475e-2 4.633441368090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993770591937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742826335150e-1 5.205030443388e-1 4.393133535938e-1 7.539539122569e-1 4.413344413116e-1 5.100721186513e-1 1.769471719371e-1 5.137873246106e-1 4.707798158155e-2 3.328007619986e-2 1.824498417328e-3 3.318888991864e-2 4.820514560413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992978529215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766070557847e-1 5.197939227842e-1 4.447714656790e-1 7.528062803033e-1 4.436313501188e-1 5.041952694888e-1 1.789280237088e-1 5.075800469869e-1 4.770262965865e-2 3.339386594555e-2 2.877959055191e-3 3.367029425641e-2 4.702036544483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995059387871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762077280624e-1 5.183338347674e-1 4.521397250563e-1 7.505454875892e-1 4.442708666289e-1 5.003038354216e-1 1.862561600123e-1 5.001342918991e-1 4.866308285733e-2 3.593500311584e-2 3.654930950892e-3 3.309308107196e-2 4.552136043763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009647462084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875086613222e-1 5.125372632581e-1 4.639991975685e-1 7.598013331630e-1 4.401356457282e-1 4.762934899338e-1 1.837835112250e-1 5.238138544397e-1 4.598951485263e-2 2.615317806207e-2 5.372977307081e-3 3.517253562967e-2 4.908629959406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997158862411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802891241034e-1 5.172408009823e-1 4.468353016876e-1 7.549739925530e-1 4.485025690052e-1 5.049746466076e-1 1.769439010319e-1 5.026986179983e-1 4.773349788592e-2 3.365135586539e-2 2.671851946198e-3 3.408175157539e-2 4.656145116911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995579780735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784441246980e-1 5.188651802537e-1 4.440182390808e-1 7.607512275941e-1 4.451636645597e-1 5.087006176409e-1 1.718020873413e-1 5.047186629707e-1 4.824732272375e-2 3.387285015303e-2 1.741607269219e-3 3.252174599876e-2 4.673245045096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001993518635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731542679867e-1 5.209976325973e-1 4.481407001658e-1 7.597501693849e-1 4.460375549672e-1 4.982526476849e-1 1.806390840097e-1 5.070380537753e-1 4.656005541518e-2 3.654617002932e-2 2.413713997626e-3 3.414916979074e-2 4.831429883039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002123452470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810554730044e-1 5.164926633322e-1 4.464312270227e-1 7.594686838247e-1 4.503193695778e-1 4.986811178011e-1 1.757023134894e-1 5.068458399932e-1 4.644769717585e-2 3.380872511579e-2 2.353651657154e-3 3.650817472976e-2 4.800851574556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994434754765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.718660243937e-1 5.215438977717e-1 4.422670617067e-1 7.482967046284e-1 4.355649986264e-1 5.111366643701e-1 1.833029058387e-1 5.118689809548e-1 4.847761735040e-2 3.441036461875e-2 2.361478582743e-3 3.642718700589e-2 4.691086891642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012495274918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920389335991e-1 5.107796711369e-1 4.375102857647e-1 7.516860043923e-1 4.701196024563e-1 5.148682067569e-1 1.893472432179e-1 4.839051379623e-1 4.797385322804e-2 3.427989713223e-2 5.857297366649e-3 2.700210623494e-2 4.712703566943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981070103224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857462774958e-1 5.903655038480e-1 3.814973309958e-1 5.746856973732e-1 3.930733518357e-1 5.538780418419e-1 2.963234610542e-1 5.228906865705e-1 5.024679336571e-2 6.145232855733e-2 6.513215515221e-2 5.298218412482e-2 5.279629100886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015698557804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893957871391e-1 5.123271889336e-1 4.736793743881e-1 7.619459862107e-1 4.433241918784e-1 4.717120981211e-1 1.808817029484e-1 5.178788850697e-1 4.608794511521e-2 2.541799589084e-2 5.061081188969e-3 3.910142562590e-2 4.888489529351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016397488692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912548458699e-1 5.115793284163e-1 4.741495496763e-1 7.610770743197e-1 4.339996862175e-1 4.730976938450e-1 1.794056900071e-1 5.263107568945e-1 4.650971242799e-2 2.616194936004e-2 4.730132135385e-3 3.907538971731e-2 4.904567980493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978288183034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837957927233e-1 5.901412569815e-1 3.865378968929e-1 5.840377869517e-1 3.788112493619e-1 5.488865304797e-1 2.946124250523e-1 5.297901999548e-1 5.132372197685e-2 5.905042948599e-2 6.048918686331e-2 5.651853475611e-2 5.429317155323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015126630559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935664356390e-1 5.089204777636e-1 4.402588740784e-1 7.588987606021e-1 4.629350700233e-1 5.120672298491e-1 1.873192040556e-1 4.900102119868e-1 4.747186146211e-2 3.295952061247e-2 5.395258075577e-3 2.787437073317e-2 4.744935567795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007089460235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941887262404e-1 5.081327333315e-1 4.559499599701e-1 7.617760077049e-1 4.425463327650e-1 5.016305152651e-1 1.809808276399e-1 4.999352184091e-1 4.842285424837e-2 3.165980832405e-2 5.492016586042e-3 2.955475963857e-2 4.681970011196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000068035714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712457590640e-1 5.219014385079e-1 4.318447502462e-1 7.514931699435e-1 4.534524857047e-1 5.159399665667e-1 1.801114091845e-1 5.075464123754e-1 4.700409712683e-2 3.494732420595e-2 2.247521136209e-3 3.351483709490e-2 4.881886455690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995017726295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.716964973136e-1 5.211270907975e-1 4.328242025063e-1 7.548009000590e-1 4.532620121047e-1 5.125844057198e-1 1.784194738024e-1 5.053196255354e-1 4.625974080674e-2 3.450135162072e-2 2.513260922270e-3 3.295475023668e-2 4.875441486949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015815866962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949491770893e-1 5.098576719595e-1 4.607486248799e-1 7.570921636735e-1 4.497622183567e-1 5.108940608627e-1 1.808488239693e-1 4.883287754018e-1 5.009165115312e-2 3.453092284488e-2 4.512841319658e-3 2.832315918576e-2 4.587577626546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038455298442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.071576769799e-1 5.088105544422e-1 4.770638628906e-1 7.702842651285e-1 5.036347291767e-1 4.935542636112e-1 1.704776810490e-1 4.471720420123e-1 4.936562139747e-2 3.004353292847e-2 1.079894915621e-2 2.456665735466e-2 4.552546231471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983327824950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867853260599e-1 5.900322268357e-1 3.865952853182e-1 5.685867844713e-1 3.973099090673e-1 5.234878075641e-1 2.902431475216e-1 5.584564828783e-1 5.376829866719e-2 5.167491332471e-2 6.369812195061e-2 6.335220030940e-2 4.933732098210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000092050033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941943570365e-1 5.851013690498e-1 3.933333166285e-1 5.827935318973e-1 3.999106407720e-1 5.126191490025e-1 2.981343309223e-1 5.471882744883e-1 5.717452599557e-2 5.823724078743e-2 6.019578575155e-2 6.309787380139e-2 4.811165389970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025088990106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039883864231e-1 5.062109542975e-1 4.693898937433e-1 7.567773440956e-1 4.640537635803e-1 4.968402980433e-1 1.806001716919e-1 4.837019808776e-1 4.899921037748e-2 3.281704048179e-2 5.363081119645e-3 2.938742569516e-2 4.695943967899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985000523454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002032014039e-1 5.817990503496e-1 4.019894334538e-1 5.948940058068e-1 3.799810936570e-1 5.334988209654e-1 2.912994533515e-1 5.245732683852e-1 5.191973168713e-2 5.582499281015e-2 5.528784460119e-2 5.917555931044e-2 5.455406767159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975010802423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869708520384e-1 5.913025057910e-1 3.881090400863e-1 5.476557576274e-1 4.071581710988e-1 5.444670967309e-1 3.031828891740e-1 5.217651747854e-1 4.669021810521e-2 6.310388993872e-2 6.930676588520e-2 5.178833522309e-2 5.351010593797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021483939653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052570871659e-1 5.027385658272e-1 4.717585939835e-1 7.642481350246e-1 4.539186095455e-1 4.722254443577e-1 1.813498819646e-1 5.075268394610e-1 4.603361150935e-2 2.586031887579e-2 6.016539317949e-3 3.560576114412e-2 4.894455147612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993761957453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807005058662e-1 5.166083178030e-1 4.574477758981e-1 7.567334345613e-1 4.432858149792e-1 4.922209372031e-1 1.782159051273e-1 5.042296050207e-1 4.750960079203e-2 3.091154014752e-2 3.444383235112e-3 3.596445925740e-2 4.648967756184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974217420031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891947752584e-1 5.908027885182e-1 3.836008712161e-1 5.704328950302e-1 4.127022124689e-1 5.483732237237e-1 2.842372057277e-1 5.186814982349e-1 4.719183736977e-2 6.010014512727e-2 6.433329852043e-2 5.072323853111e-2 5.384343030478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999927452279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995369412813e-1 5.810861153054e-1 3.968606077011e-1 5.954945514786e-1 3.914944128970e-1 5.381728550936e-1 2.959425044968e-1 5.161878525984e-1 5.209770593324e-2 5.937713440727e-2 6.049090165297e-2 5.854343747516e-2 5.464243195786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018259862628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011723514635e-1 5.044736274921e-1 4.914439033391e-1 7.534197610035e-1 4.504148418136e-1 4.543186597982e-1 1.909630840554e-1 5.117241145310e-1 4.533392318171e-2 2.432007174420e-2 7.919694105879e-3 3.537544747426e-2 4.738038262599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996605723340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831088826614e-1 5.167775614569e-1 4.484224741146e-1 7.552330735779e-1 4.494176929532e-1 4.989118971508e-1 1.776747702106e-1 5.038289572027e-1 4.701483132331e-2 3.220008567891e-2 3.248196667383e-3 3.357566159654e-2 4.719163874561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977696933526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864372476791e-1 5.898226771184e-1 3.947390420788e-1 5.714841208340e-1 3.889230940008e-1 5.424881610547e-1 2.953880495588e-1 5.279686869834e-1 4.853989744367e-2 5.878185412730e-2 6.543593056656e-2 5.464356137918e-2 5.304461070117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027752531892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986687573886e-1 5.096834150092e-1 4.364118041577e-1 7.638818484049e-1 4.985578741358e-1 5.175187000768e-1 1.810948889092e-1 4.611101803633e-1 4.858289502595e-2 3.148162855407e-2 1.003426691391e-2 2.402764513908e-2 4.669862781322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992671087400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786604854630e-1 5.176300260888e-1 4.555446537553e-1 7.445093378415e-1 4.370193121193e-1 5.024356511406e-1 1.870332534342e-1 5.032892166249e-1 4.902251519307e-2 3.535173561961e-2 3.562958926247e-3 3.299346949074e-2 4.561847170217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992773021000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732998472986e-1 5.215088639310e-1 4.466771299607e-1 7.494590773545e-1 4.440735475822e-1 5.049875487048e-1 1.800410558598e-1 5.079691018077e-1 4.781261551917e-2 3.319901054611e-2 2.987483026464e-3 3.367713668761e-2 4.708060272172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033335213211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114032098799e-1 5.022563729779e-1 4.590607707144e-1 7.528878004256e-1 4.807970350716e-1 5.045134854158e-1 1.911586902562e-1 4.703768054922e-1 4.866688474156e-2 2.940334230676e-2 1.083504651535e-2 2.614691665104e-2 4.582885276307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990290487553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.792430222932e-1 5.898323666777e-1 3.907726247063e-1 5.762408407773e-1 3.871084437787e-1 5.414176383055e-1 3.102130429383e-1 5.227262119979e-1 5.053565111514e-2 6.368467712059e-2 6.230430425458e-2 5.954719324699e-2 5.666447034123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020767761047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035891665381e-1 5.043183195683e-1 4.758595737127e-1 7.531059301207e-1 4.554105705043e-1 4.676090164478e-1 1.895222851784e-1 5.091856345545e-1 4.571052706437e-2 2.562511828877e-2 6.799993071704e-3 3.557275523641e-2 4.845887076061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019145322769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979401750797e-1 5.060967655656e-1 4.662372628652e-1 7.592491175731e-1 4.567861105565e-1 4.925309489278e-1 1.907768191225e-1 4.875751792683e-1 4.822035157209e-2 3.092699703136e-2 6.776749290540e-3 3.053946399976e-2 4.548938191611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015073731305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885053829823e-1 5.101803506654e-1 4.590370415316e-1 7.618153655427e-1 4.490531066735e-1 4.958203592920e-1 1.913960495084e-1 4.956702769260e-1 4.815090140999e-2 3.139088313358e-2 6.592807133464e-3 3.104687311845e-2 4.641433338797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988342389144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929212116290e-1 5.837686919360e-1 3.895550643929e-1 5.824323744502e-1 3.945664862335e-1 4.925279165080e-1 2.974919383143e-1 5.678770489924e-1 5.379064074273e-2 5.096754575443e-2 6.528523674479e-2 6.559133806763e-2 5.156689537802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991880819135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028087115189e-1 5.794584977978e-1 3.958310478555e-1 5.915611199246e-1 4.064006722404e-1 4.830499290415e-1 2.961492993332e-1 5.528068359064e-1 5.510124776206e-2 5.275771878099e-2 6.226824015517e-2 6.334436410815e-2 5.034313471043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004044263936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951889906629e-1 5.095410439781e-1 4.554882782799e-1 7.504655234145e-1 4.423544530606e-1 4.995394401650e-1 1.911174601055e-1 4.961907944723e-1 4.873278225712e-2 3.249153398818e-2 6.162297821312e-3 3.057289990536e-2 4.619876582484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017231698780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879895313968e-1 5.123439920061e-1 4.670195613175e-1 7.622670229520e-1 4.430156045815e-1 4.797495870743e-1 1.829299918106e-1 5.197175025051e-1 4.654837526864e-2 2.600448894285e-2 4.882312042862e-3 3.589840248468e-2 4.886532639711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995956782262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781936865300e-1 5.195938110437e-1 4.365248430415e-1 7.558954862780e-1 4.461560260275e-1 5.089773052992e-1 1.777219082759e-1 5.058661116152e-1 4.709727537634e-2 3.386302894235e-2 2.545452584417e-3 3.528037671021e-2 4.824147053793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997020883818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745577156622e-1 5.213010307825e-1 4.456441615275e-1 7.478617550169e-1 4.457849469983e-1 5.027213935430e-1 1.829659034218e-1 5.082695608166e-1 4.707444506261e-2 3.411231412105e-2 3.603037140213e-3 3.473860867922e-2 4.838601104617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015996800779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976111808077e-1 5.080076644565e-1 4.661951909559e-1 7.667240588197e-1 4.455942807620e-1 4.797500762473e-1 1.761176377509e-1 5.143323491743e-1 4.622906825106e-2 2.700713839664e-2 4.791669340108e-3 3.498408440657e-2 4.865240141068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991066602949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769845478415e-1 5.205359393500e-1 4.448057284968e-1 7.524934119163e-1 4.414347167738e-1 5.093856189247e-1 1.753604162721e-1 5.054213826249e-1 4.832526896956e-2 3.413558534320e-2 2.299177123205e-3 3.330579806564e-2 4.657901124721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994288434915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.671001871693e-1 5.237400783470e-1 4.429703213404e-1 7.434757602930e-1 4.311568596949e-1 5.086054400012e-1 1.861318178533e-1 5.238247186163e-1 4.789271661363e-2 3.380479961196e-2 2.314290206822e-3 3.506936918151e-2 4.820207598603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995416922229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820298474499e-1 5.163639327460e-1 4.454890986079e-1 7.665235958615e-1 4.459394140450e-1 5.037028366457e-1 1.701479497843e-1 5.018227023453e-1 4.728871045119e-2 3.334697193712e-2 1.809393835103e-3 3.412189803089e-2 4.683057048912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997763042269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819902924547e-1 5.168066578152e-1 4.421033814166e-1 7.615537807866e-1 4.460501790287e-1 5.084126997921e-1 1.713588451001e-1 5.061685135165e-1 4.716226383258e-2 3.302721457652e-2 1.828928453802e-3 3.398248054791e-2 4.731780494780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019515670146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944032894209e-1 5.086794859387e-1 4.610616605637e-1 7.606345781549e-1 4.484262944408e-1 5.072574809293e-1 1.818412791505e-1 4.918392626190e-1 5.004488379173e-2 3.534885685131e-2 4.954676158470e-3 2.884918121464e-2 4.617474091166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994708233030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721572386343e-1 5.211712314724e-1 4.353723680585e-1 7.511294883891e-1 4.553051403390e-1 5.138884288221e-1 1.826794610983e-1 4.972840291492e-1 4.780642631318e-2 3.622282402317e-2 2.928344178338e-3 3.171891602147e-2 4.704433653115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018608246495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936145946112e-1 5.081946807677e-1 4.575347358513e-1 7.464566188582e-1 4.744035607933e-1 5.053052669850e-1 1.960730335133e-1 4.744449019447e-1 4.752560295968e-2 3.220434742872e-2 7.851233721464e-3 2.865420549549e-2 4.634546356509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994541768277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039693671836e-1 5.780913155068e-1 3.995402863711e-1 5.932638692872e-1 3.972486846641e-1 5.077718628091e-1 2.951552188866e-1 5.407469760637e-1 5.726059870930e-2 6.032869308597e-2 5.646592617526e-2 5.580958262928e-2 4.888938690515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018698516958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954870486597e-1 5.115430780645e-1 4.713090612102e-1 7.584037046892e-1 4.764993834304e-1 4.909047266642e-1 1.819226403561e-1 4.710342612059e-1 4.792945706117e-2 3.328683387299e-2 7.084411635274e-3 2.690814859197e-2 4.638576151633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973152757536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852919894943e-1 5.940933700547e-1 4.132440449913e-1 5.495260506314e-1 3.853136058635e-1 5.179090051333e-1 2.935079129241e-1 5.570824255256e-1 5.236476403166e-2 4.809155409752e-2 6.720305255188e-2 6.325177104209e-2 4.627321119479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990839123327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903816012200e-1 5.886334630909e-1 3.876411142314e-1 5.959135720207e-1 3.889243228993e-1 5.266401969845e-1 2.897397364781e-1 5.417027517542e-1 5.942644235331e-2 6.258846031897e-2 5.578076001553e-2 5.491919898122e-2 4.854750297847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018759109868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946672604784e-1 5.076135051438e-1 4.514662308112e-1 7.534493584033e-1 4.839914554016e-1 5.106408550880e-1 1.907686904714e-1 4.652348453366e-1 4.796971369364e-2 3.341876953053e-2 7.073313207049e-3 2.705444293967e-2 4.541066936259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992427803155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817691359748e-1 5.169236788309e-1 4.493564930276e-1 7.594556029309e-1 4.395039022551e-1 5.013691101498e-1 1.726694999862e-1 5.103853312867e-1 4.716535793524e-2 3.158374720965e-2 2.065680046624e-3 3.274821169934e-2 4.743205182211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991750146696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760612723422e-1 5.196162664342e-1 4.370188741685e-1 7.463296008141e-1 4.460825647915e-1 5.095921504774e-1 1.844169732706e-1 5.079936779130e-1 4.617194090646e-2 3.298430249296e-2 2.829657294739e-3 3.376602655129e-2 4.888683923949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994570776601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773526204933e-1 5.200220275856e-1 4.405529179984e-1 7.468559623010e-1 4.504971088996e-1 5.047520248160e-1 1.818828218817e-1 5.076471885359e-1 4.564074819114e-2 3.305442443360e-2 3.256617999032e-3 3.393224458803e-2 4.912406887749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994087072107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782256729132e-1 5.184328356420e-1 4.513504107340e-1 7.540619769842e-1 4.354149478912e-1 5.063689352081e-1 1.776826719173e-1 5.078728073753e-1 4.834295181860e-2 3.325419847895e-2 2.792218488653e-3 3.353367673718e-2 4.675376791798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994150386231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828613361752e-1 5.163165087345e-1 4.459116057350e-1 7.603445439623e-1 4.476476520609e-1 5.015342343517e-1 1.717479053008e-1 5.062547129137e-1 4.654872673307e-2 3.267032705429e-2 2.045347275217e-3 3.244197774426e-2 4.782550819018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693275034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798303681575e-1 5.179387514892e-1 4.445946079971e-1 7.583443327055e-1 4.448278710965e-1 5.087674252925e-1 1.739805628830e-1 5.060581456539e-1 4.743035908308e-2 3.235439680314e-2 1.791098868985e-3 3.242336755072e-2 4.735198745252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994748889290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786927918249e-1 5.180403878341e-1 4.477108977242e-1 7.538807007949e-1 4.464780010756e-1 5.042791079492e-1 1.802929507566e-1 5.016463749339e-1 4.802857458924e-2 3.269265055555e-2 3.088219042400e-3 3.340862051437e-2 4.650961169518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019134172789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949799943711e-1 5.086753433937e-1 4.767523916289e-1 7.442707080878e-1 4.471313738903e-1 4.713851982875e-1 1.936341131982e-1 5.185840700929e-1 4.607578766574e-2 2.522038992954e-2 7.058451487451e-3 3.690724347809e-2 4.845910727722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993942004654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862247166622e-1 5.155304098166e-1 4.473332436641e-1 7.628684904920e-1 4.512500778440e-1 5.014009805118e-1 1.707341130445e-1 4.963022355364e-1 4.776117851620e-2 3.294827918732e-2 2.471869082554e-3 3.294945506478e-2 4.616695523149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996650146911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792431703276e-1 5.174917942742e-1 4.485524773514e-1 7.567469210805e-1 4.435747089659e-1 5.044922676122e-1 1.782030295192e-1 5.040377456025e-1 4.812532141671e-2 3.393472943533e-2 2.715754341269e-3 3.289866934647e-2 4.663355763800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017780676015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956767574676e-1 5.083654857268e-1 4.474102328236e-1 7.563686838187e-1 4.735451855305e-1 5.050944164206e-1 1.864343383441e-1 4.820703803266e-1 4.763030689108e-2 3.311653763775e-2 5.689131121084e-3 2.914756794771e-2 4.723165195853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983478695464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976973000169e-1 5.859739520929e-1 3.861886557522e-1 5.908963682210e-1 4.033044927178e-1 5.428363403316e-1 2.848396120799e-1 5.121638521080e-1 5.001489888123e-2 6.112321124227e-2 5.685065869982e-2 5.689443632956e-2 5.469491699027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996896398904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727023286254e-1 5.210891066925e-1 4.470627404462e-1 7.537929418811e-1 4.393867675323e-1 5.025842154501e-1 1.825643808269e-1 5.104354574930e-1 4.780860675128e-2 3.453372707242e-2 2.060256032441e-3 3.525099054787e-2 4.762487955270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009209345539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909031654116e-1 5.119333655943e-1 4.732728865430e-1 7.584498645119e-1 4.477029210189e-1 4.676323158026e-1 1.813680325153e-1 5.168208259031e-1 4.576739483789e-2 2.530774726732e-2 6.025177356725e-3 3.513772624442e-2 4.888792253199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971548651735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959601108025e-1 5.867711102370e-1 4.018819889598e-1 5.722691264349e-1 3.858260419600e-1 5.407746019475e-1 2.830343861828e-1 5.279725931464e-1 4.965014019232e-2 5.627365576607e-2 6.344303395526e-2 5.638271611479e-2 5.130914603616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037797919347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123212666405e-1 5.000811493425e-1 4.808227998922e-1 7.655960371386e-1 4.691835706522e-1 4.654356292839e-1 1.833625519110e-1 4.996986506466e-1 4.641808363486e-2 2.636701232643e-2 9.463537935649e-3 3.049017904232e-2 4.855745090019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026825289315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893912892422e-1 5.121433675396e-1 4.483454102738e-1 7.668552670317e-1 4.771244971950e-1 5.019156399087e-1 1.793331824416e-1 4.858620965828e-1 4.701126569348e-2 3.666350709151e-2 5.503402073253e-3 2.831855097386e-2 4.835781326771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002659746167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808175054064e-1 5.154144650830e-1 4.425779983375e-1 7.672708048960e-1 4.512756166461e-1 5.030607185298e-1 1.751410882912e-1 5.005887989817e-1 4.659119834979e-2 3.459561626674e-2 1.794020923074e-3 3.576135259828e-2 4.777056185722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000739573829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732523298199e-1 5.191014834066e-1 4.461471750989e-1 7.490821193548e-1 4.452672404592e-1 4.999668952386e-1 1.883069431150e-1 5.105209340221e-1 4.685839306056e-2 3.465705333179e-2 2.729542878860e-3 3.664366167319e-2 4.820580236996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991836781170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748912729575e-1 5.211704117406e-1 4.427822888706e-1 7.466077051219e-1 4.370314632077e-1 5.124031341773e-1 1.819416915374e-1 5.079612428883e-1 4.899639110852e-2 3.376531206802e-2 2.341346318257e-3 3.514531412446e-2 4.679920704971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978277675137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927596938071e-1 5.844184617431e-1 3.857955247924e-1 5.896389971946e-1 3.957464120043e-1 5.502732621502e-1 2.860758059846e-1 5.178197984534e-1 5.055328438805e-2 5.932564418283e-2 5.852823010363e-2 5.424237356247e-2 5.310018677045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995309093560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899116361011e-1 5.852604541301e-1 3.880132501531e-1 5.805117365270e-1 3.910343762530e-1 5.471768760540e-1 3.016015285521e-1 5.203124448847e-1 5.105429570600e-2 6.312688340174e-2 6.586570157266e-2 5.790762345184e-2 5.353228677221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014668967235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899880251309e-1 5.125746407848e-1 4.685574318999e-1 7.589272026135e-1 4.422144382671e-1 4.759353638354e-1 1.830581346885e-1 5.222002516572e-1 4.684422117996e-2 2.527409855159e-2 5.309536563660e-3 3.516244968469e-2 4.862317237762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994510143540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816142896768e-1 5.169943644248e-1 4.449669708012e-1 7.583346535381e-1 4.482637803994e-1 5.050281545119e-1 1.745325189517e-1 5.013728322306e-1 4.787082937581e-2 3.318530046339e-2 2.384219710941e-3 3.352763965867e-2 4.643458979625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997686159507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831199114987e-1 5.167490945089e-1 4.455938423916e-1 7.628902656269e-1 4.457853579178e-1 5.042282907856e-1 1.720116700545e-1 5.046923384318e-1 4.707470893389e-2 3.278458232430e-2 1.861371105479e-3 3.311040229036e-2 4.778432363704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011415369337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948177352145e-1 5.088653453216e-1 4.425118737782e-1 7.590508143839e-1 4.731331782393e-1 5.106699572813e-1 1.815356227897e-1 4.799265112113e-1 4.774846582017e-2 3.344730740819e-2 5.335299014544e-3 2.761439161920e-2 4.675886725531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995834144190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765913729088e-1 5.198955671822e-1 4.475091538086e-1 7.541391218191e-1 4.420963154193e-1 5.090902555452e-1 1.763838623433e-1 5.053545412492e-1 4.851784775353e-2 3.370463502817e-2 2.378497364912e-3 3.344057881333e-2 4.673239495467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992463197974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800513674898e-1 5.185697931125e-1 4.408497372075e-1 7.517905277206e-1 4.483483458820e-1 5.044484610481e-1 1.779804635907e-1 5.067710116412e-1 4.578599526922e-2 3.313221893224e-2 2.835111505505e-3 3.309799181297e-2 4.880217276152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982644657766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927945478621e-1 5.853924304981e-1 4.174914222271e-1 5.680986021710e-1 3.914530897291e-1 5.004896741659e-1 2.928774335763e-1 5.541734933709e-1 5.265664447653e-2 4.871197885455e-2 6.825603934944e-2 6.354866764554e-2 4.670063383988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015605094461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977042405341e-1 5.088778398749e-1 4.638635551930e-1 7.561455428776e-1 4.640356394334e-1 4.981619181946e-1 1.828829105851e-1 4.833322245268e-1 4.731367917571e-2 3.192094735751e-2 6.457689288314e-3 2.815003881434e-2 4.675886860573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998013047052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776932812846e-1 5.184216184593e-1 4.416312733297e-1 7.599163890874e-1 4.441699520082e-1 5.079879455870e-1 1.749712203086e-1 5.092655190085e-1 4.735606677040e-2 3.452628528269e-2 1.650898877101e-3 3.262825801962e-2 4.779433902878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999929772617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829245962547e-1 5.150553763365e-1 4.501411513726e-1 7.674300930512e-1 4.431108024310e-1 5.045377391409e-1 1.721789755509e-1 5.006510541089e-1 4.818383412091e-2 3.551485485547e-2 1.844174565645e-3 3.233559098320e-2 4.602152984488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995270058840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752448351018e-1 5.197270773822e-1 4.364003272776e-1 7.527450063001e-1 4.514142218016e-1 5.151856208381e-1 1.789691152322e-1 4.993158034776e-1 4.787762732428e-2 3.635146906047e-2 2.395543171138e-3 3.247722895137e-2 4.716618292129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018028674607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011519401347e-1 5.048350827756e-1 4.662623267123e-1 7.697877425117e-1 4.566713503809e-1 5.002974930940e-1 1.761876931375e-1 4.811074430674e-1 4.935631387521e-2 3.336129851612e-2 5.584449616959e-3 2.844519427810e-2 4.498034650690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003338384662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810997118616e-1 5.165302218285e-1 4.509998447985e-1 7.612972115384e-1 4.412953251000e-1 5.082581198726e-1 1.740206071788e-1 5.034896456454e-1 4.930970863822e-2 3.667878074978e-2 1.872026161558e-3 3.301419885795e-2 4.547298243092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000000428417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735687559161e-1 5.202978000500e-1 4.436272097151e-1 7.605403480855e-1 4.487399312561e-1 5.052379013199e-1 1.752349724947e-1 5.074966351515e-1 4.724658935453e-2 3.572907503106e-2 1.716257496353e-3 3.268700938988e-2 4.787794315624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013310173473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906662913591e-1 5.115059944210e-1 4.409760982382e-1 7.464897979784e-1 4.744168349156e-1 5.150460322141e-1 1.892138199141e-1 4.823978427648e-1 4.799551015483e-2 3.393737215781e-2 6.506745262345e-3 2.730782657317e-2 4.685000751997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996585908720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822150318806e-1 5.163497976091e-1 4.384202126316e-1 7.613730356127e-1 4.440663752930e-1 5.093438681822e-1 1.738462462616e-1 5.074561219342e-1 4.698990266588e-2 3.336473099918e-2 1.788047970386e-3 3.334239681811e-2 4.803014086131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996709157255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786802432855e-1 5.186883671452e-1 4.417495105403e-1 7.569352514325e-1 4.456955896065e-1 5.080421984240e-1 1.736644800205e-1 5.092125412036e-1 4.714856116557e-2 3.359957666135e-2 1.741486838510e-3 3.358823781532e-2 4.796311311649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997783466659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818758037971e-1 5.165678505538e-1 4.439564592232e-1 7.608307952903e-1 4.414649910127e-1 5.061623676275e-1 1.749460236704e-1 5.085770480885e-1 4.773047099303e-2 3.265355571576e-2 2.073364678561e-3 3.386698581953e-2 4.707775018861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989592013288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931292000517e-1 5.838570518391e-1 4.090722108177e-1 5.849180926492e-1 3.922345772793e-1 5.325773289765e-1 2.958568580472e-1 5.165282538606e-1 5.105329358844e-2 5.863482975403e-2 6.027540457718e-2 5.887841524925e-2 5.257649659737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978923344891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846283213959e-1 5.890907062409e-1 3.811130557453e-1 5.768336544142e-1 3.962420337069e-1 5.512080920502e-1 2.938489558126e-1 5.253770930234e-1 4.839645274084e-2 6.218141727970e-2 6.400609859431e-2 5.209061172223e-2 5.390685216475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017862081450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958012843754e-1 5.071418046098e-1 4.620638252383e-1 7.640654152792e-1 4.502771962878e-1 4.796493834170e-1 1.813448991496e-1 5.164427442363e-1 4.651891016952e-2 2.653735532894e-2 4.807998362969e-3 3.434894477570e-2 4.886232021963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993773372998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.706214650791e-1 5.217417700681e-1 4.433306780412e-1 7.486728438522e-1 4.350549022784e-1 5.115883831901e-1 1.825810042680e-1 5.126295735136e-1 4.910287587119e-2 3.478511559214e-2 2.209001329378e-3 3.451539303171e-2 4.694036688236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023101267779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927482958046e-1 5.102876568008e-1 4.604903770493e-1 7.607718927736e-1 4.534771548384e-1 4.822370138159e-1 1.795571842237e-1 5.176966190976e-1 4.629977358169e-2 2.730352315435e-2 3.324256143668e-3 3.797222544187e-2 5.093529505388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017956215859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947511079650e-1 5.089095724735e-1 4.407749951703e-1 7.616238712704e-1 4.710822920608e-1 5.160723502844e-1 1.810802865793e-1 4.805284775048e-1 4.945355675322e-2 3.416410588127e-2 4.029234897947e-3 2.864319579695e-2 4.684316922127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993588649654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764293991043e-1 5.200232488553e-1 4.472814891985e-1 7.531811220451e-1 4.389125870062e-1 5.091655219779e-1 1.778445631529e-1 5.061579101795e-1 4.863885479301e-2 3.437431657396e-2 2.349830903344e-3 3.315461583740e-2 4.607519002711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998649780959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781129798910e-1 5.180246884584e-1 4.396805229615e-1 7.622694103376e-1 4.476589196746e-1 5.114765761941e-1 1.733357134448e-1 5.045363054064e-1 4.833711265458e-2 3.392689844060e-2 2.133694507336e-3 3.174169437582e-2 4.741526461191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986610329825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956138112588e-1 5.813429802123e-1 4.131565350951e-1 5.828702138284e-1 3.899794881670e-1 5.247453267802e-1 3.003102303522e-1 5.148800455210e-1 5.110744053921e-2 5.930757295364e-2 6.088485932930e-2 5.937195770334e-2 5.303986808420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015347651294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912505398206e-1 5.101894690262e-1 4.509034319547e-1 7.498687250830e-1 4.664876101523e-1 5.071038775815e-1 1.888171143152e-1 4.867572151540e-1 4.823529924787e-2 3.382585602508e-2 5.188435954323e-3 2.930139797836e-2 4.741867900072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988960705436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760126423445e-1 5.207638849538e-1 4.422913608688e-1 7.493556355111e-1 4.408762486990e-1 5.101346245279e-1 1.785638362553e-1 5.073574980398e-1 4.817372993456e-2 3.332162534660e-2 2.491763110635e-3 3.275263710764e-2 4.686521873627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992239573457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812064934769e-1 5.168207292246e-1 4.548868319059e-1 7.557375615194e-1 4.374027017675e-1 4.972040669991e-1 1.786479533689e-1 5.086280398192e-1 4.751780449236e-2 3.169243835074e-2 3.136529697126e-3 3.297213386127e-2 4.638628897446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019056479972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934209278847e-1 5.098847572382e-1 4.421768154436e-1 7.545861756086e-1 4.838445033119e-1 5.109671293442e-1 1.872253059805e-1 4.750758855729e-1 4.756668996337e-2 3.377683067969e-2 6.651469835227e-3 2.699154287930e-2 4.688844623019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979745544420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879625138832e-1 5.859299426296e-1 3.864504916671e-1 5.711259334940e-1 4.052495837695e-1 5.469657517618e-1 3.000428973946e-1 5.149920666504e-1 4.883440305044e-2 6.212334465590e-2 6.516739713707e-2 5.238400137708e-2 5.251721694954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015721832143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924431736912e-1 5.100817727703e-1 4.630565750054e-1 7.566400030238e-1 4.475852342050e-1 4.828114904771e-1 1.823613551669e-1 5.180392265296e-1 4.696996257238e-2 2.663287950452e-2 5.192367796895e-3 3.541272408556e-2 4.849506731474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999603038851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754858735927e-1 5.197817893400e-1 4.391459529934e-1 7.548889508651e-1 4.440517906497e-1 5.132977022226e-1 1.809618882686e-1 5.049368743956e-1 4.870271010064e-2 3.448773137296e-2 2.276496292781e-3 3.456784705496e-2 4.701743170177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995992305447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738041407929e-1 5.207094901399e-1 4.443857352136e-1 7.562676753912e-1 4.419901817482e-1 5.079842353840e-1 1.763024354060e-1 5.120426161766e-1 4.736810500929e-2 3.191016949927e-2 1.895651180133e-3 3.344588325438e-2 4.788598625152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997659257702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756328864484e-1 5.194218879122e-1 4.432550041427e-1 7.502461569683e-1 4.401321364695e-1 5.067971446915e-1 1.828844520740e-1 5.141539685816e-1 4.699760569181e-2 3.274463129836e-2 2.585278491946e-3 3.438984000709e-2 4.841826492471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999060920958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856353145413e-1 5.146588930939e-1 4.575018325520e-1 7.611051005989e-1 4.435355616789e-1 4.928469433555e-1 1.739803234381e-1 5.053726382073e-1 4.705628487754e-2 3.246670133800e-2 3.108369062538e-3 3.483337527154e-2 4.695958294198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018849730341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983311921642e-1 5.067455805469e-1 4.742179519172e-1 7.589887047818e-1 4.463214831625e-1 4.705663449899e-1 1.812029867665e-1 5.207303701495e-1 4.574563688720e-2 2.584593712287e-2 5.226951969210e-3 3.585413045799e-2 4.907245942556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995563928262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764166190318e-1 5.198203299380e-1 4.393040947482e-1 7.495926862385e-1 4.464092737085e-1 5.061343665003e-1 1.802334486512e-1 5.117700284873e-1 4.624311865427e-2 3.293188635172e-2 2.567677798426e-3 3.482671435261e-2 4.931368380120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994298025834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759905643305e-1 5.193935629374e-1 4.448631051449e-1 7.552775612457e-1 4.361468856932e-1 5.088905819128e-1 1.760351163091e-1 5.148134773685e-1 4.791306566910e-2 3.224018881349e-2 1.927111822423e-3 3.349844433328e-2 4.730836025367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997309055729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818008363479e-1 5.160370065490e-1 4.516653205280e-1 7.595848588897e-1 4.441200321701e-1 5.014957029544e-1 1.751021061854e-1 5.042303289939e-1 4.763559157918e-2 3.209997807199e-2 2.513669481687e-3 3.445718176962e-2 4.656644220809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997283609454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794761875697e-1 5.179084541149e-1 4.398934377947e-1 7.598593111905e-1 4.438931847275e-1 5.110945515968e-1 1.733505206066e-1 5.087896611062e-1 4.783878001865e-2 3.304925016760e-2 1.880075298237e-3 3.284897853949e-2 4.740121672338e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992129822256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207249539925e0 4.053638247532e-1 1.169140877245e0 1.133479224463e0 1.875521738608e0 1.450384321215e-1 7.753375236013e-2 -6.905842905995e-2 5.053847402177e-3 1.711158113474e-2 1.252815453042e-2 9.716181048019e-3 3.451097724104e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980937475362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194644446387e0 4.120274668396e-1 1.694295395201e0 1.133147123105e0 1.334598607622e0 -1.120279324842e-2 7.658841195683e-2 9.891449191089e-2 3.997832939616e-3 1.135592555519e-2 1.277980946185e-2 1.512418596478e-2 4.666571667817e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972095417327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184704093783e0 4.176668660024e-1 1.694459539571e0 1.130156638005e0 1.322370483216e0 -8.234366945442e-3 7.771363989513e-2 1.048093104614e-1 3.998909622705e-3 1.146382041514e-2 1.316237037889e-2 1.531508409723e-2 4.509028823771e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010780981822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.242325583662e0 3.860389751151e-1 1.207918128376e0 1.128641059741e0 1.877246829123e0 1.231480515625e-1 7.410852395596e-2 -7.445628658613e-2 5.152311668237e-3 1.663235657477e-2 1.133192673064e-2 9.416214755827e-3 3.277307142973e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009085076059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.250635090731e0 3.812872298644e-1 1.702590472392e0 1.137678100543e0 1.362161856407e0 -2.035619908327e-2 6.970204757257e-2 7.922602105363e-2 3.911581971313e-3 1.082439377850e-2 1.239716717657e-2 1.440931668811e-2 4.617996963644e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976041321998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187458268698e0 4.151356333773e-1 1.686031493244e0 1.128118676975e0 1.331057774949e0 -5.098932440017e-3 8.011272461772e-2 1.041730183977e-1 4.282975165283e-3 1.141362107573e-2 1.337036700619e-2 1.507917904480e-2 4.906521886554e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978074946775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203168770534e0 4.081978521822e-1 1.157285586037e0 1.132862869469e0 1.858917441988e0 1.492911960812e-1 8.151195953762e-2 -6.098196728532e-2 5.007236094297e-3 1.702954885467e-2 1.264017956395e-2 9.433300324965e-3 3.710973394557e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994797331113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222174567883e0 3.987997597602e-1 1.657704834895e0 1.123520085696e0 1.396136690602e0 -4.809866794407e-3 7.673599650251e-2 7.634015829920e-2 3.799613114009e-3 1.149542564987e-2 1.246062853162e-2 1.546421158116e-2 4.975225393327e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962372007489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180282033051e0 4.207433023476e-1 1.150877709780e0 1.107673315855e0 1.841963204163e0 1.750873620438e-1 8.432477912369e-2 -4.902673619595e-2 5.263695692321e-3 1.716096496195e-2 1.448493504877e-2 9.481739098729e-3 4.055702519000e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991974704900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221021682907e0 3.989234968242e-1 1.672644976628e0 1.118875152972e0 1.382322289441e0 -8.535681782428e-3 7.981479188744e-2 7.910404919234e-2 3.923788798088e-3 1.141656778016e-2 1.204968460935e-2 1.559858287916e-2 4.815322763737e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966289069612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182538983645e0 4.203058323706e-1 1.672707276900e0 1.113071914083e0 1.349481899682e0 -8.982133103768e-4 8.300951062649e-2 9.737942864913e-2 3.916158004340e-3 1.167140045275e-2 1.290057858644e-2 1.552390821119e-2 4.680391712359e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984191782506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202583584281e0 4.079378765114e-1 1.703817268951e0 1.112030122224e0 1.348248029414e0 -1.333680174509e-2 7.757148453828e-2 9.746246251991e-2 4.017039844754e-3 1.128047122019e-2 1.291923478295e-2 1.494905086652e-2 4.711959096800e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966565001719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184506845907e0 4.179791766722e-1 1.680136877616e0 1.111162287335e0 1.334880036227e0 -3.042039564342e-3 8.338379745666e-2 1.082119255464e-1 4.279780343384e-3 1.154004825335e-2 1.332486504455e-2 1.523196323876e-2 4.969437642306e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965927471489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184793362755e0 4.186591483960e-1 1.680777722872e0 1.109459694048e0 1.331583592757e0 -9.537315253049e-4 8.306766778255e-2 1.091347921276e-1 4.153962188020e-3 1.147772764950e-2 1.358466483474e-2 1.526133191891e-2 4.927535685058e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.008427868856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.250112583297e0 3.823454238985e-1 1.700621004020e0 1.135186356848e0 1.368711593917e0 -1.987986571907e-2 7.065285903851e-2 7.503164914577e-2 3.746947116728e-3 1.089119372767e-2 1.205201644046e-2 1.437115953840e-2 4.584947587005e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991004568390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222340787799e0 3.970415813679e-1 1.183689134836e0 1.122337537821e0 1.861390184795e0 1.436782248905e-1 7.740964098120e-2 -6.408288274509e-2 5.129569419588e-3 1.652497534933e-2 1.258265098667e-2 9.235321852173e-3 3.727841036680e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.107647166356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.382729465396e0 2.999483155634e-1 1.395935651035e0 1.144495818060e0 1.903606162175e0 1.951443361622e-2 3.603577201520e-2 -1.115321793210e-1 3.206472947627e-3 1.354848379242e-2 1.052119285776e-2 7.599280463919e-3 2.038297753859e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967179972869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182263299885e0 4.192211302957e-1 1.685568800218e0 1.112332595406e0 1.333428303097e0 -3.766838189703e-3 8.267141361989e-2 1.065921940680e-1 4.177130561368e-3 1.156260220486e-2 1.311573245862e-2 1.525148372301e-2 4.762125520248e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.612515762182e-2" y3="-2.164213097724e-2" z3="7.138082092829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.180900586631e0" y3="6.863823350195e-1" z3="4.804017844987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168856781725e0" y3="2.127410626445e0" z3="-2.009875304418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.932287705138e-2" y3="2.889412935914e0" z3="9.220256319914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518355859000e0" y3="-1.078505972252e-2" z3="1.226602051162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270456097361e0" y3="6.898001363363e-1" z3="-1.553847339076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272685984734e0" y3="2.183183986578e0" z3="-9.013840628967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509262108009e0" y3="2.863550051260e0" z3="2.296909774807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950130707758e0" y3="1.706514611300e-3" z3="1.353749502290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711131524124e0" y3="7.103091370738e-1" z3="1.239214205237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684469611642e0" y3="2.133293549817e0" z3="1.538880240339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905984950282e0" y3="2.866056037595e0" z3="-7.107391048528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375594343842e0" y3="-2.712159306071e-2" z3="4.848296225528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181248775895e0" y3="6.716657995539e-1" z3="3.954267715546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202733887766e0" y3="2.115391501277e0" z3="-1.938836688122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414345236786e0" y3="2.845152420644e0" z3="1.242208933534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877238354419e0" y3="-2.022778274712e-2" z3="1.287665269857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633970486389e0" y3="6.981860845367e-1" z3="-2.328801688880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628920419418e0" y3="2.132655243861e0" z3="1.269750966646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849780903971e0" y3="2.835752760286e0" z3="3.238426917932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230337253372e1" y3="-1.713517139294e-2" z3="2.454467212858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106447404666e1" y3="6.880396315253e-1" z3="2.462668585490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106323775362e1" y3="2.129860183609e0" z3="3.063791809554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226401133415e1" y3="2.853320333698e0" z3="2.488114168592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472049866983e1" y3="7.847656860049e-3" z3="2.757510525740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351610501425e1" y3="6.870384418293e-1" z3="1.440088330025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348730863524e1" y3="2.130694431676e0" z3="-7.161138059708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476046343974e1" y3="2.887956817325e0" z3="-5.448761573042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724426987875e1" y3="1.649293911213e-3" z3="-2.261073380264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595102548599e1" y3="7.489655531496e-1" z3="-2.331508367346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599826972607e1" y3="2.159765028906e0" z3="1.047748908486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718972197248e1" y3="2.838131657005e0" z3="1.964238202375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969709066973e1" y3="2.319144746362e-2" z3="1.097818624560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846715151481e1" y3="7.420476858841e-1" z3="6.458365849640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841904392135e1" y3="2.116265755815e0" z3="1.315819677668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964132658497e1" y3="2.862285105841e0" z3="-1.105535891067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197725178138e-2" y3="4.256634806212e0" z3="2.272968917922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232246680646e0" y3="4.970320482684e0" z3="2.189287130217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224526693877e0" y3="6.397210424668e0" z3="2.674879338113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.947873994529e-4" y3="7.098829449981e0" z3="2.837332748917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492919218789e0" y3="4.276783541681e0" z3="3.351532051363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253464383482e0" y3="4.979549910691e0" z3="3.123722993591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237970068178e0" y3="6.379080616284e0" z3="3.125682884698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469472789001e0" y3="7.109293143563e0" z3="2.949461191248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937021235029e0" y3="4.283747896278e0" z3="2.424155912775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720171910473e0" y3="4.977900722052e0" z3="3.656809677550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728571666069e0" y3="6.399484501712e0" z3="3.012546098373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930477982160e0" y3="7.072282954323e0" z3="1.094869774353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396060696239e0" y3="4.234351384110e0" z3="2.343025500118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159810343922e0" y3="4.956840074329e0" z3="2.410922463729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168836648128e0" y3="6.383668426753e0" z3="1.838614621667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390980443564e0" y3="7.061150476714e0" z3="9.876748281402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843964583786e0" y3="4.246057370398e0" z3="3.698175705203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617350729265e0" y3="4.950756874665e0" z3="3.275113390896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611159116633e0" y3="6.364811538891e0" z3="2.356085342296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848068619937e0" y3="7.054395730547e0" z3="1.670455076608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228596754071e1" y3="4.256095733897e0" z3="3.095029046306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106675594678e1" y3="4.959999565392e0" z3="3.784033705088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105542208723e1" y3="6.380647810817e0" z3="3.026196010727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229800472508e1" y3="7.112603686481e0" z3="2.917925754046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475214775658e1" y3="4.311934258110e0" z3="2.231282076453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353229133691e1" y3="4.988764291061e0" z3="2.979117930237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353122213300e1" y3="6.399432189287e0" z3="3.625991020606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476055231555e1" y3="7.106224573828e0" z3="3.450929380151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721399960498e1" y3="4.276690574547e0" z3="1.879249793929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597847330087e1" y3="4.997150985095e0" z3="2.128418285694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596162837131e1" y3="6.397655684758e0" z3="2.320473051863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716807873359e1" y3="7.133587159939e0" z3="-8.930059162885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966621694199e1" y3="4.288636105998e0" z3="1.683933719705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842574766168e1" y3="4.955719031471e0" z3="1.592531834498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846119196391e1" y3="6.384045124278e0" z3="-1.153873849452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968721377402e1" y3="7.111586849956e0" z3="1.513665117768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.527998109144e-2" y3="8.499835832521e0" z3="1.612384314570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230203246350e0" y3="9.228273208470e0" z3="1.842055379097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227569198154e0" y3="1.065857639483e1" z3="1.806933654941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.457816315565e-2" y3="1.137969644136e1" z3="9.405355069255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442829923651e0" y3="8.483557682843e0" z3="1.962507622793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213546122671e0" y3="9.188799616222e0" z3="-9.166782358908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242398861477e0" y3="1.066930057281e1" z3="-1.453996936187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494129919203e0" y3="1.136307576451e1" z3="1.858546491131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900732684121e0" y3="8.485181189571e0" z3="-2.782756949853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648252672748e0" y3="9.230024718096e0" z3="-1.305799863046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695894802377e0" y3="1.066397019692e1" z3="1.593508269153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922457163046e0" y3="1.135268355878e1" z3="2.662134316027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416217857260e0" y3="8.497093152393e0" z3="-1.761218962577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158773575005e0" y3="9.258958531531e0" z3="-2.918398960103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159077375383e0" y3="1.066559113340e1" z3="1.117876427378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373903800884e0" y3="1.133679247226e1" z3="2.406083250350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834436377876e0" y3="8.480529567770e0" z3="-1.639205573006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626845731986e0" y3="9.239885320284e0" z3="7.691855238141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621316945172e0" y3="1.061276757969e1" z3="1.781903091162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861343050978e0" y3="1.132848596301e1" z3="2.422932205141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231547268254e1" y3="8.474421426922e0" z3="7.783670073547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111677324118e1" y3="9.229340775653e0" z3="-2.335734585920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108618785919e1" y3="1.066106387370e1" z3="8.067130887529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228815333131e1" y3="1.136390732983e1" z3="1.598032171140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478816994197e1" y3="8.515621719571e0" z3="1.920548400482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355694128853e1" y3="9.160629564925e0" z3="-1.506149167532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353122703264e1" y3="1.069588498831e1" z3="-1.943713406918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477593890131e1" y3="1.138989102333e1" z3="4.213580716841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721453094589e1" y3="8.559651436527e0" z3="1.762506656362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598104847418e1" y3="9.246439570731e0" z3="1.669870817729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598624749624e1" y3="1.067066374405e1" z3="6.748154565541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722751819590e1" y3="1.133732299138e1" z3="1.301673640453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966290167387e1" y3="8.513891756471e0" z3="1.917775352933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842712234039e1" y3="9.227548733132e0" z3="2.110065185465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843840197983e1" y3="1.064812014027e1" z3="2.405441499779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967394971854e1" y3="1.136487291766e1" z3="2.467558510105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.902256823236e-3" y3="1.275808567712e1" z3="8.861950870065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202816829403e0" y3="1.349963520802e1" z3="2.164295339387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220557274643e0" y3="1.489936383640e1" z3="8.626046849264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.192499277260e-3" y3="1.560299363031e1" z3="-3.170575621516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497258504859e0" y3="1.275922818808e1" z3="2.525575520382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263382466022e0" y3="1.344154001430e1" z3="-1.366436356881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284548440613e0" y3="1.489028024475e1" z3="-2.675598353359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492026597454e0" y3="1.562158552270e1" z3="1.089537431574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923610898431e0" y3="1.277024235451e1" z3="3.825862546217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695886126379e0" y3="1.347722942987e1" z3="3.327865721547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688643726103e0" y3="1.491062023400e1" z3="2.712054411132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921617374219e0" y3="1.560383738675e1" z3="2.677265758632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383262436663e0" y3="1.275888966729e1" z3="3.616041261954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158878307844e0" y3="1.347293164570e1" z3="3.868249132140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162664811036e0" y3="1.488511257274e1" z3="3.107856468871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383164778187e0" y3="1.556121978774e1" z3="1.711905128469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852481852782e0" y3="1.274068370004e1" z3="3.192613575918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606357801690e0" y3="1.346507155975e1" z3="3.229668041201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588360068334e0" y3="1.486382069242e1" z3="1.986326910865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815704273020e0" y3="1.559170682859e1" z3="-1.353238670365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230122260922e1" y3="1.276013912257e1" z3="3.295970540536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107453034378e1" y3="1.343481678345e1" z3="3.030028006271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109855890249e1" y3="1.484563725785e1" z3="-4.935146288779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233901920569e1" y3="1.557702623059e1" z3="8.549769959342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473521665230e1" y3="1.278720005935e1" z3="1.788065463129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353875553769e1" y3="1.348195673530e1" z3="2.805203386993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352838136490e1" y3="1.491263993499e1" z3="2.286190564948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477971538444e1" y3="1.563045013628e1" z3="2.494091109624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725723412551e1" y3="1.277227527198e1" z3="-8.494575017273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596701693460e1" y3="1.352271418554e1" z3="-6.845843314214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600030650644e1" y3="1.494069939344e1" z3="2.501341221841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721818060207e1" y3="1.562852528927e1" z3="2.965587282061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968177898526e1" y3="1.278822652195e1" z3="2.880416676758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847357113396e1" y3="1.350665591670e1" z3="2.225295873435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845934959718e1" y3="1.490597921783e1" z3="2.726691495551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968748258399e1" y3="1.560930129982e1" z3="2.062494580458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.947984624828e-3" y3="1.707689806218e1" z3="-2.052028052410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232108107946e0" y3="1.775944931102e1" z3="1.295126509885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214737188858e0" y3="1.916784654366e1" z3="1.834703041734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.589343690203e-2" y3="1.986154534383e1" z3="1.487532816082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476403510483e0" y3="1.702371071109e1" z3="1.558242380595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268798746234e0" y3="1.776364701664e1" z3="5.728244121309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269314270846e0" y3="1.914416376111e1" z3="1.536311305787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506369583573e0" y3="1.985332350795e1" z3="2.116520017458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906483681670e0" y3="1.699793693597e1" z3="1.614695854650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707955733107e0" y3="1.772370693092e1" z3="2.193023141545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719030362005e0" y3="1.914513909392e1" z3="2.047890400199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948402756663e0" y3="1.985591546894e1" z3="1.509429884266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404150099669e0" y3="1.697197979818e1" z3="-2.149458578560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117455397787e0" y3="1.771486314349e1" z3="-1.872238835327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161158566884e0" y3="1.915447551806e1" z3="3.216478690260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375699653538e0" y3="1.984007312242e1" z3="4.565485859132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845131648251e0" y3="1.704591074410e1" z3="3.740317331448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634981548811e0" y3="1.773927679423e1" z3="2.259000718865e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626859778992e0" y3="1.913211720308e1" z3="2.450292255695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857408575697e0" y3="1.983714576192e1" z3="1.103686035257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229309054395e1" y3="1.699111177626e1" z3="-2.649564283676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105482618507e1" y3="1.772711035861e1" z3="-7.667670361402e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108072313409e1" y3="1.912630732350e1" z3="8.528543236181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231748580094e1" y3="1.984260139174e1" z3="1.254533462305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479200192365e1" y3="1.702450421847e1" z3="1.563615960164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358456734456e1" y3="1.773848091827e1" z3="-2.333701122749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354655830827e1" y3="1.917095245485e1" z3="9.003725197664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475226939504e1" y3="1.987294858841e1" z3="2.640325926667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722488074628e1" y3="1.704633319908e1" z3="2.987517173657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599852186099e1" y3="1.774145116407e1" z3="1.983221246598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600456868868e1" y3="1.915970730597e1" z3="4.322510808840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721871372840e1" y3="1.983591752909e1" z3="2.929678996250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968310966298e1" y3="1.704624995689e1" z3="2.014624437927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845558248313e1" y3="1.775095686052e1" z3="2.591765302537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844983148428e1" y3="1.916016104869e1" z3="1.723028220313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967882874118e1" y3="1.987834232306e1" z3="1.680457132828e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.674648159094e-2" y3="1.641148428505e1" z3="-1.518589863022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.702730780317e0" y3="1.725832302051e1" z3="-1.454639915898e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299424220421e1" y3="1.732042571400e1" z3="-1.503820277790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.425904792516e0" y3="1.406261399327e1" z3="-1.469829904186e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045923444302e1" y3="1.512677266980e1" z3="-1.357856544429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660046664342e1" y3="1.319559401088e1" z3="-1.329127335401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282491058662e0" y3="9.907664982349e0" z3="-1.380564462069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.877140554451e0" y3="8.913058924709e0" z3="-1.498864482729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352472689826e1" y3="9.905705397259e0" z3="-1.401573551591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.124407802297e0" y3="8.814429593420e0" z3="-1.465717463355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045616967509e1" y3="8.806677887284e0" z3="-1.451641062744e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778979754057e1" y3="6.757967148120e0" z3="-1.353252676639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862764553897e0" y3="2.540383393525e0" z3="-1.403660439248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504587027886e0" y3="2.549726093180e0" z3="-1.374773452360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410433512264e1" y3="2.547172886295e0" z3="-1.337278347795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302458498424e0" y3="1.478363533726e0" z3="-1.380961435272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.685277899387e0" y3="1.221266986500e0" z3="-1.532790786815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661470471149e1" y3="3.984010362490e-1" z3="-1.475751728537e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0161,-.0216,.0714;-1.1809,.6864,.048;-1.1689,2.1274,-.201;.0293,2.8894,.0922;2.5184,-.0108,.1227;1.2705,.6898,-.1554;1.2727,2.1832,-.0901;2.5093,2.8636,.2297;4.9501,.0017,.1354;3.7111,.7103,.1239;3.6845,2.1333,.1539;4.906,2.8661,-.0711;7.3756,-.0271,.0485;6.1812,.6717,.0395;6.2027,2.1154,-.1939;7.4143,2.8452,.1242;9.8772,-.0202,.1288;8.634,.6982,-.2329;8.6289,2.1327,.127;9.8498,2.8358,.3238;12.3034,-.0171,.2454;11.0645,.688,.2463;11.0632,2.1299,.3064;12.264,2.8533,.2488;14.7205,.0078,.0276;13.5161,.687,.144;13.4873,2.1307,-.0716;14.7605,2.888,-.0545;17.2443,.0016,-.2261;15.951,.749,-.2332;15.9983,2.1598,.1048;17.1897,2.8381,.1964;19.6971,.0232,.1098;18.4672,.742,.0646;18.419,2.1163,.1316;19.6413,2.8623,-.1106;.012,4.2566,.2273;-1.2322,4.9703,.2189;-1.2245,6.3972,.2675;-.0002,7.0988,.2837;2.4929,4.2768,.3352;1.2535,4.9795,.3124;1.238,6.3791,.3126;2.4695,7.1093,.2949;4.937,4.2837,.2424;3.7202,4.9779,.3657;3.7286,6.3995,.3013;4.9305,7.0723,.1095;7.3961,4.2344,.2343;6.1598,4.9568,.2411;6.1688,6.3837,.1839;7.391,7.0612,.0988;9.844,4.2461,.3698;8.6174,4.9508,.3275;8.6112,6.3648,.2356;9.8481,7.0544,.167;12.286,4.2561,.3095;11.0668,4.96,.3784;11.0554,6.3806,.3026;12.298,7.1126,.2918;14.7521,4.3119,.2231;13.5323,4.9888,.2979;13.5312,6.3994,.3626;14.7606,7.1062,.3451;17.214,4.2767,.1879;15.9785,4.9972,.2128;15.9616,6.3977,.232;17.1681,7.1336,-.0893;19.6662,4.2886,.1684;18.4257,4.9557,.1593;18.4612,6.384,-.1154;19.6872,7.1116,.1514;-.0353,8.4998,.1612;-1.2302,9.2283,.1842;-1.2276,10.6586,.1807;-.0146,11.3797,.0941;2.4428,8.4836,.1963;1.2135,9.1888,-.0917;1.2424,10.6693,-.1454;2.4941,11.3631,.1859;4.9007,8.4852,-.2783;3.6483,9.23,-.1306;3.6959,10.664,.1594;4.9225,11.3527,.2662;7.4162,8.4971,-.1761;6.1588,9.259,-.2918;6.1591,10.6656,.1118;7.3739,11.3368,.2406;9.8344,8.4805,-.1639;8.6268,9.2399,.0769;8.6213,10.6128,.1782;9.8613,11.3285,.2423;12.3155,8.4744,.0778;11.1168,9.2293,-.2336;11.0862,10.6611,.0807;12.2882,11.3639,.1598;14.7882,8.5156,.1921;13.5569,9.1606,-.1506;13.5312,10.6959,-.1944;14.7759,11.3899,.0421;17.2145,8.5597,.1763;15.981,9.2464,.167;15.9862,10.6707,.0675;17.2275,11.3373,.1302;19.6629,8.5139,.1918;18.4271,9.2275,.211;18.4384,10.6481,.2405;19.6739,11.3649,.2468;-.0059,12.7581,.0886;-1.2028,13.4996,.2164;-1.2206,14.8994,.0863;-.0092,15.603,-.3171;2.4973,12.7592,.2526;1.2634,13.4415,-.1366;1.2845,14.8903,-.2676;2.492,15.6216,.109;4.9236,12.7702,.3826;3.6959,13.4772,.3328;3.6886,14.9106,.2712;4.9216,15.6038,.2677;7.3833,12.7589,.3616;6.1589,13.4729,.3868;6.1627,14.8851,.3108;7.3832,15.5612,.1712;9.8525,12.7407,.3193;8.6064,13.4651,.323;8.5884,14.8638,.1986;9.8157,15.5917,-.1353;12.3012,12.7601,.3296;11.0745,13.4348,.303;11.0986,14.8456,-.0494;12.339,15.577,.0855;14.7352,12.7872,.1788;13.5388,13.482,.2805;13.5284,14.9126,.2286;14.7797,15.6305,.2494;17.2572,12.7723,-.0849;15.967,13.5227,-.0685;16.0003,14.9407,.2501;17.2182,15.6285,.2966;19.6818,12.7882,.288;18.4736,13.5067,.2225;18.4593,14.906,.2727;19.6875,15.6093,.2062;.0079,17.0769,-.2052;-1.2321,17.7594,.1295;-1.2147,19.1678,.1835;.0259,19.8615,.1488;2.4764,17.0237,.1558;1.2688,17.7636,.0573;1.2693,19.1442,.1536;2.5064,19.8533,.2117;4.9065,16.9979,.1615;3.708,17.7237,.2193;3.719,19.1451,.2048;4.9484,19.8559,.1509;7.4042,16.972,-.2149;6.1175,17.7149,-.1872;6.1612,19.1545,.0322;7.3757,19.8401,.0457;9.8451,17.0459,.0374;8.635,17.7393,.0002;8.6269,19.1321,.0245;9.8574,19.8371,.1104;12.2931,16.9911,-.265;11.0548,17.7271,-.0077;11.0807,19.1263,.0853;12.3175,19.8426,.1255;14.792,17.0245,.1564;13.5846,17.7385,-.2334;13.5466,19.171,.009;14.7523,19.8729,.0264;17.2249,17.0463,.2988;15.9985,17.7415,.1983;16.0046,19.1597,.0432;17.2187,19.8359,.0293;19.6831,17.0462,.2015;18.4556,17.751,.2592;18.4498,19.1602,.1723;19.6788,19.8783,.168;-.0867,16.4115,-1.5186;6.7027,17.2583,-1.4546;12.9942,17.3204,-1.5038;1.4259,14.0626,-1.4698;10.4592,15.1268,-1.3579;16.6005,13.1956,-1.3291;1.2825,9.9077,-1.3806;6.8771,8.9131,-1.4989;13.5247,9.9057,-1.4016;4.1244,8.8144,-1.4657;10.4562,8.8067,-1.4516;17.7898,6.758,-1.3533;-1.8628,2.5404,-1.4037;5.5046,2.5497,-1.3748;14.1043,2.5472,-1.3373;1.3025,1.4784,-1.381;8.6853,1.2213,-1.5328;16.6147,.3984,-1.4758;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="78">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.612515762182e-2" y3="-2.164213097724e-2" z3="7.138082092829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.180900586631e0" y3="6.863823350195e-1" z3="4.804017844987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168856781725e0" y3="2.127410626445e0" z3="-2.009875304418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.932287705138e-2" y3="2.889412935914e0" z3="9.220256319914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518355859000e0" y3="-1.078505972252e-2" z3="1.226602051162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270456097361e0" y3="6.898001363363e-1" z3="-1.553847339076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272685984734e0" y3="2.183183986578e0" z3="-9.013840628967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509262108009e0" y3="2.863550051260e0" z3="2.296909774807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950130707758e0" y3="1.706514611300e-3" z3="1.353749502290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711131524124e0" y3="7.103091370738e-1" z3="1.239214205237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684469611642e0" y3="2.133293549817e0" z3="1.538880240339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905984950282e0" y3="2.866056037595e0" z3="-7.107391048528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375594343842e0" y3="-2.712159306071e-2" z3="4.848296225528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181248775895e0" y3="6.716657995539e-1" z3="3.954267715546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202733887766e0" y3="2.115391501277e0" z3="-1.938836688122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414345236786e0" y3="2.845152420644e0" z3="1.242208933534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877238354419e0" y3="-2.022778274712e-2" z3="1.287665269857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633970486389e0" y3="6.981860845367e-1" z3="-2.328801688880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628920419418e0" y3="2.132655243861e0" z3="1.269750966646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849780903971e0" y3="2.835752760286e0" z3="3.238426917932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230337253372e1" y3="-1.713517139294e-2" z3="2.454467212858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106447404666e1" y3="6.880396315253e-1" z3="2.462668585490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106323775362e1" y3="2.129860183609e0" z3="3.063791809554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226401133415e1" y3="2.853320333698e0" z3="2.488114168592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472049866983e1" y3="7.847656860049e-3" z3="2.757510525740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351610501425e1" y3="6.870384418293e-1" z3="1.440088330025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348730863524e1" y3="2.130694431676e0" z3="-7.161138059708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476046343974e1" y3="2.887956817325e0" z3="-5.448761573042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724426987875e1" y3="1.649293911213e-3" z3="-2.261073380264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595102548599e1" y3="7.489655531496e-1" z3="-2.331508367346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599826972607e1" y3="2.159765028906e0" z3="1.047748908486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718972197248e1" y3="2.838131657005e0" z3="1.964238202375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969709066973e1" y3="2.319144746362e-2" z3="1.097818624560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846715151481e1" y3="7.420476858841e-1" z3="6.458365849640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841904392135e1" y3="2.116265755815e0" z3="1.315819677668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964132658497e1" y3="2.862285105841e0" z3="-1.105535891067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197725178138e-2" y3="4.256634806212e0" z3="2.272968917922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232246680646e0" y3="4.970320482684e0" z3="2.189287130217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224526693877e0" y3="6.397210424668e0" z3="2.674879338113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.947873994529e-4" y3="7.098829449981e0" z3="2.837332748917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492919218789e0" y3="4.276783541681e0" z3="3.351532051363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253464383482e0" y3="4.979549910691e0" z3="3.123722993591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237970068178e0" y3="6.379080616284e0" z3="3.125682884698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469472789001e0" y3="7.109293143563e0" z3="2.949461191248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937021235029e0" y3="4.283747896278e0" z3="2.424155912775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720171910473e0" y3="4.977900722052e0" z3="3.656809677550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728571666069e0" y3="6.399484501712e0" z3="3.012546098373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930477982160e0" y3="7.072282954323e0" z3="1.094869774353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396060696239e0" y3="4.234351384110e0" z3="2.343025500118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159810343922e0" y3="4.956840074329e0" z3="2.410922463729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168836648128e0" y3="6.383668426753e0" z3="1.838614621667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390980443564e0" y3="7.061150476714e0" z3="9.876748281402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843964583786e0" y3="4.246057370398e0" z3="3.698175705203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617350729265e0" y3="4.950756874665e0" z3="3.275113390896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611159116633e0" y3="6.364811538891e0" z3="2.356085342296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848068619937e0" y3="7.054395730547e0" z3="1.670455076608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228596754071e1" y3="4.256095733897e0" z3="3.095029046306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106675594678e1" y3="4.959999565392e0" z3="3.784033705088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105542208723e1" y3="6.380647810817e0" z3="3.026196010727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229800472508e1" y3="7.112603686481e0" z3="2.917925754046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475214775658e1" y3="4.311934258110e0" z3="2.231282076453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353229133691e1" y3="4.988764291061e0" z3="2.979117930237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353122213300e1" y3="6.399432189287e0" z3="3.625991020606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476055231555e1" y3="7.106224573828e0" z3="3.450929380151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721399960498e1" y3="4.276690574547e0" z3="1.879249793929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597847330087e1" y3="4.997150985095e0" z3="2.128418285694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596162837131e1" y3="6.397655684758e0" z3="2.320473051863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716807873359e1" y3="7.133587159939e0" z3="-8.930059162885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966621694199e1" y3="4.288636105998e0" z3="1.683933719705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842574766168e1" y3="4.955719031471e0" z3="1.592531834498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846119196391e1" y3="6.384045124278e0" z3="-1.153873849452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968721377402e1" y3="7.111586849956e0" z3="1.513665117768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.527998109144e-2" y3="8.499835832521e0" z3="1.612384314570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230203246350e0" y3="9.228273208470e0" z3="1.842055379097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227569198154e0" y3="1.065857639483e1" z3="1.806933654941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.457816315565e-2" y3="1.137969644136e1" z3="9.405355069255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442829923651e0" y3="8.483557682843e0" z3="1.962507622793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213546122671e0" y3="9.188799616222e0" z3="-9.166782358908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242398861477e0" y3="1.066930057281e1" z3="-1.453996936187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494129919203e0" y3="1.136307576451e1" z3="1.858546491131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900732684121e0" y3="8.485181189571e0" z3="-2.782756949853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648252672748e0" y3="9.230024718096e0" z3="-1.305799863046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695894802377e0" y3="1.066397019692e1" z3="1.593508269153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922457163046e0" y3="1.135268355878e1" z3="2.662134316027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416217857260e0" y3="8.497093152393e0" z3="-1.761218962577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158773575005e0" y3="9.258958531531e0" z3="-2.918398960103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159077375383e0" y3="1.066559113340e1" z3="1.117876427378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373903800884e0" y3="1.133679247226e1" z3="2.406083250350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834436377876e0" y3="8.480529567770e0" z3="-1.639205573006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626845731986e0" y3="9.239885320284e0" z3="7.691855238141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621316945172e0" y3="1.061276757969e1" z3="1.781903091162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861343050978e0" y3="1.132848596301e1" z3="2.422932205141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231547268254e1" y3="8.474421426922e0" z3="7.783670073547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111677324118e1" y3="9.229340775653e0" z3="-2.335734585920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108618785919e1" y3="1.066106387370e1" z3="8.067130887529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228815333131e1" y3="1.136390732983e1" z3="1.598032171140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478816994197e1" y3="8.515621719571e0" z3="1.920548400482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355694128853e1" y3="9.160629564925e0" z3="-1.506149167532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353122703264e1" y3="1.069588498831e1" z3="-1.943713406918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477593890131e1" y3="1.138989102333e1" z3="4.213580716841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721453094589e1" y3="8.559651436527e0" z3="1.762506656362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598104847418e1" y3="9.246439570731e0" z3="1.669870817729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598624749624e1" y3="1.067066374405e1" z3="6.748154565541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722751819590e1" y3="1.133732299138e1" z3="1.301673640453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966290167387e1" y3="8.513891756471e0" z3="1.917775352933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842712234039e1" y3="9.227548733132e0" z3="2.110065185465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843840197983e1" y3="1.064812014027e1" z3="2.405441499779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967394971854e1" y3="1.136487291766e1" z3="2.467558510105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.902256823236e-3" y3="1.275808567712e1" z3="8.861950870065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202816829403e0" y3="1.349963520802e1" z3="2.164295339387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220557274643e0" y3="1.489936383640e1" z3="8.626046849264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.192499277260e-3" y3="1.560299363031e1" z3="-3.170575621516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497258504859e0" y3="1.275922818808e1" z3="2.525575520382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263382466022e0" y3="1.344154001430e1" z3="-1.366436356881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284548440613e0" y3="1.489028024475e1" z3="-2.675598353359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492026597454e0" y3="1.562158552270e1" z3="1.089537431574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923610898431e0" y3="1.277024235451e1" z3="3.825862546217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695886126379e0" y3="1.347722942987e1" z3="3.327865721547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688643726103e0" y3="1.491062023400e1" z3="2.712054411132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921617374219e0" y3="1.560383738675e1" z3="2.677265758632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383262436663e0" y3="1.275888966729e1" z3="3.616041261954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158878307844e0" y3="1.347293164570e1" z3="3.868249132140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162664811036e0" y3="1.488511257274e1" z3="3.107856468871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383164778187e0" y3="1.556121978774e1" z3="1.711905128469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852481852782e0" y3="1.274068370004e1" z3="3.192613575918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606357801690e0" y3="1.346507155975e1" z3="3.229668041201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588360068334e0" y3="1.486382069242e1" z3="1.986326910865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.815704273020e0" y3="1.559170682859e1" z3="-1.353238670365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230122260922e1" y3="1.276013912257e1" z3="3.295970540536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107453034378e1" y3="1.343481678345e1" z3="3.030028006271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109855890249e1" y3="1.484563725785e1" z3="-4.935146288779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233901920569e1" y3="1.557702623059e1" z3="8.549769959342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473521665230e1" y3="1.278720005935e1" z3="1.788065463129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353875553769e1" y3="1.348195673530e1" z3="2.805203386993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352838136490e1" y3="1.491263993499e1" z3="2.286190564948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477971538444e1" y3="1.563045013628e1" z3="2.494091109624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725723412551e1" y3="1.277227527198e1" z3="-8.494575017273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596701693460e1" y3="1.352271418554e1" z3="-6.845843314214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600030650644e1" y3="1.494069939344e1" z3="2.501341221841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721818060207e1" y3="1.562852528927e1" z3="2.965587282061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968177898526e1" y3="1.278822652195e1" z3="2.880416676758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847357113396e1" y3="1.350665591670e1" z3="2.225295873435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845934959718e1" y3="1.490597921783e1" z3="2.726691495551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968748258399e1" y3="1.560930129982e1" z3="2.062494580458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.947984624828e-3" y3="1.707689806218e1" z3="-2.052028052410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232108107946e0" y3="1.775944931102e1" z3="1.295126509885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214737188858e0" y3="1.916784654366e1" z3="1.834703041734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.589343690203e-2" y3="1.986154534383e1" z3="1.487532816082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476403510483e0" y3="1.702371071109e1" z3="1.558242380595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268798746234e0" y3="1.776364701664e1" z3="5.728244121309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269314270846e0" y3="1.914416376111e1" z3="1.536311305787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506369583573e0" y3="1.985332350795e1" z3="2.116520017458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906483681670e0" y3="1.699793693597e1" z3="1.614695854650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707955733107e0" y3="1.772370693092e1" z3="2.193023141545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719030362005e0" y3="1.914513909392e1" z3="2.047890400199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948402756663e0" y3="1.985591546894e1" z3="1.509429884266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404150099669e0" y3="1.697197979818e1" z3="-2.149458578560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117455397787e0" y3="1.771486314349e1" z3="-1.872238835327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161158566884e0" y3="1.915447551806e1" z3="3.216478690260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375699653538e0" y3="1.984007312242e1" z3="4.565485859132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845131648251e0" y3="1.704591074410e1" z3="3.740317331448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634981548811e0" y3="1.773927679423e1" z3="2.259000718865e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626859778992e0" y3="1.913211720308e1" z3="2.450292255695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857408575697e0" y3="1.983714576192e1" z3="1.103686035257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229309054395e1" y3="1.699111177626e1" z3="-2.649564283676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105482618507e1" y3="1.772711035861e1" z3="-7.667670361402e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108072313409e1" y3="1.912630732350e1" z3="8.528543236181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231748580094e1" y3="1.984260139174e1" z3="1.254533462305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479200192365e1" y3="1.702450421847e1" z3="1.563615960164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358456734456e1" y3="1.773848091827e1" z3="-2.333701122749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354655830827e1" y3="1.917095245485e1" z3="9.003725197664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475226939504e1" y3="1.987294858841e1" z3="2.640325926667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722488074628e1" y3="1.704633319908e1" z3="2.987517173657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599852186099e1" y3="1.774145116407e1" z3="1.983221246598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600456868868e1" y3="1.915970730597e1" z3="4.322510808840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721871372840e1" y3="1.983591752909e1" z3="2.929678996250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968310966298e1" y3="1.704624995689e1" z3="2.014624437927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845558248313e1" y3="1.775095686052e1" z3="2.591765302537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844983148428e1" y3="1.916016104869e1" z3="1.723028220313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967882874118e1" y3="1.987834232306e1" z3="1.680457132828e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-8.674648159094e-2" y3="1.641148428505e1" z3="-1.518589863022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.702730780317e0" y3="1.725832302051e1" z3="-1.454639915898e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299424220421e1" y3="1.732042571400e1" z3="-1.503820277790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.425904792516e0" y3="1.406261399327e1" z3="-1.469829904186e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045923444302e1" y3="1.512677266980e1" z3="-1.357856544429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660046664342e1" y3="1.319559401088e1" z3="-1.329127335401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282491058662e0" y3="9.907664982349e0" z3="-1.380564462069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.877140554451e0" y3="8.913058924709e0" z3="-1.498864482729e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352472689826e1" y3="9.905705397259e0" z3="-1.401573551591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.124407802297e0" y3="8.814429593420e0" z3="-1.465717463355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045616967509e1" y3="8.806677887284e0" z3="-1.451641062744e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778979754057e1" y3="6.757967148120e0" z3="-1.353252676639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.862764553897e0" y3="2.540383393525e0" z3="-1.403660439248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504587027886e0" y3="2.549726093180e0" z3="-1.374773452360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.410433512264e1" y3="2.547172886295e0" z3="-1.337278347795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302458498424e0" y3="1.478363533726e0" z3="-1.380961435272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.685277899387e0" y3="1.221266986500e0" z3="-1.532790786815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661470471149e1" y3="3.984010362490e-1" z3="-1.475751728537e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0161,-.0216,.0714;-1.1809,.6864,.048;-1.1689,2.1274,-.201;.0293,2.8894,.0922;2.5184,-.0108,.1227;1.2705,.6898,-.1554;1.2727,2.1832,-.0901;2.5093,2.8636,.2297;4.9501,.0017,.1354;3.7111,.7103,.1239;3.6845,2.1333,.1539;4.906,2.8661,-.0711;7.3756,-.0271,.0485;6.1812,.6717,.0395;6.2027,2.1154,-.1939;7.4143,2.8452,.1242;9.8772,-.0202,.1288;8.634,.6982,-.2329;8.6289,2.1327,.127;9.8498,2.8358,.3238;12.3034,-.0171,.2454;11.0645,.688,.2463;11.0632,2.1299,.3064;12.264,2.8533,.2488;14.7205,.0078,.0276;13.5161,.687,.144;13.4873,2.1307,-.0716;14.7605,2.888,-.0545;17.2443,.0016,-.2261;15.951,.749,-.2332;15.9983,2.1598,.1048;17.1897,2.8381,.1964;19.6971,.0232,.1098;18.4672,.742,.0646;18.419,2.1163,.1316;19.6413,2.8623,-.1106;.012,4.2566,.2273;-1.2322,4.9703,.2189;-1.2245,6.3972,.2675;-.0002,7.0988,.2837;2.4929,4.2768,.3352;1.2535,4.9795,.3124;1.238,6.3791,.3126;2.4695,7.1093,.2949;4.937,4.2837,.2424;3.7202,4.9779,.3657;3.7286,6.3995,.3013;4.9305,7.0723,.1095;7.3961,4.2344,.2343;6.1598,4.9568,.2411;6.1688,6.3837,.1839;7.391,7.0612,.0988;9.844,4.2461,.3698;8.6174,4.9508,.3275;8.6112,6.3648,.2356;9.8481,7.0544,.167;12.286,4.2561,.3095;11.0668,4.96,.3784;11.0554,6.3806,.3026;12.298,7.1126,.2918;14.7521,4.3119,.2231;13.5323,4.9888,.2979;13.5312,6.3994,.3626;14.7606,7.1062,.3451;17.214,4.2767,.1879;15.9785,4.9972,.2128;15.9616,6.3977,.232;17.1681,7.1336,-.0893;19.6662,4.2886,.1684;18.4257,4.9557,.1593;18.4612,6.384,-.1154;19.6872,7.1116,.1514;-.0353,8.4998,.1612;-1.2302,9.2283,.1842;-1.2276,10.6586,.1807;-.0146,11.3797,.0941;2.4428,8.4836,.1963;1.2135,9.1888,-.0917;1.2424,10.6693,-.1454;2.4941,11.3631,.1859;4.9007,8.4852,-.2783;3.6483,9.23,-.1306;3.6959,10.664,.1594;4.9225,11.3527,.2662;7.4162,8.4971,-.1761;6.1588,9.259,-.2918;6.1591,10.6656,.1118;7.3739,11.3368,.2406;9.8344,8.4805,-.1639;8.6268,9.2399,.0769;8.6213,10.6128,.1782;9.8613,11.3285,.2423;12.3155,8.4744,.0778;11.1168,9.2293,-.2336;11.0862,10.6611,.0807;12.2882,11.3639,.1598;14.7882,8.5156,.1921;13.5569,9.1606,-.1506;13.5312,10.6959,-.1944;14.7759,11.3899,.0421;17.2145,8.5597,.1763;15.981,9.2464,.167;15.9862,10.6707,.0675;17.2275,11.3373,.1302;19.6629,8.5139,.1918;18.4271,9.2275,.211;18.4384,10.6481,.2405;19.6739,11.3649,.2468;-.0059,12.7581,.0886;-1.2028,13.4996,.2164;-1.2206,14.8994,.0863;-.0092,15.603,-.3171;2.4973,12.7592,.2526;1.2634,13.4415,-.1366;1.2845,14.8903,-.2676;2.492,15.6216,.109;4.9236,12.7702,.3826;3.6959,13.4772,.3328;3.6886,14.9106,.2712;4.9216,15.6038,.2677;7.3833,12.7589,.3616;6.1589,13.4729,.3868;6.1627,14.8851,.3108;7.3832,15.5612,.1712;9.8525,12.7407,.3193;8.6064,13.4651,.323;8.5884,14.8638,.1986;9.8157,15.5917,-.1353;12.3012,12.7601,.3296;11.0745,13.4348,.303;11.0986,14.8456,-.0494;12.339,15.577,.0855;14.7352,12.7872,.1788;13.5388,13.482,.2805;13.5284,14.9126,.2286;14.7797,15.6305,.2494;17.2572,12.7723,-.0849;15.967,13.5227,-.0685;16.0003,14.9407,.2501;17.2182,15.6285,.2966;19.6818,12.7882,.288;18.4736,13.5067,.2225;18.4593,14.906,.2727;19.6875,15.6093,.2062;.0079,17.0769,-.2052;-1.2321,17.7594,.1295;-1.2147,19.1678,.1835;.0259,19.8615,.1488;2.4764,17.0237,.1558;1.2688,17.7636,.0573;1.2693,19.1442,.1536;2.5064,19.8533,.2117;4.9065,16.9979,.1615;3.708,17.7237,.2193;3.719,19.1451,.2048;4.9484,19.8559,.1509;7.4042,16.972,-.2149;6.1175,17.7149,-.1872;6.1612,19.1545,.0322;7.3757,19.8401,.0457;9.8451,17.0459,.0374;8.635,17.7393,.0002;8.6269,19.1321,.0245;9.8574,19.8371,.1104;12.2931,16.9911,-.265;11.0548,17.7271,-.0077;11.0807,19.1263,.0853;12.3175,19.8426,.1255;14.792,17.0245,.1564;13.5846,17.7385,-.2334;13.5466,19.171,.009;14.7523,19.8729,.0264;17.2249,17.0463,.2988;15.9985,17.7415,.1983;16.0046,19.1597,.0432;17.2187,19.8359,.0293;19.6831,17.0462,.2015;18.4556,17.751,.2592;18.4498,19.1602,.1723;19.6788,19.8783,.168;-.0867,16.4115,-1.5186;6.7027,17.2583,-1.4546;12.9942,17.3204,-1.5038;1.4259,14.0626,-1.4698;10.4592,15.1268,-1.3579;16.6005,13.1956,-1.3291;1.2825,9.9077,-1.3806;6.8771,8.9131,-1.4989;13.5247,9.9057,-1.4016;4.1244,8.8144,-1.4657;10.4562,8.8067,-1.4516;17.7898,6.758,-1.3533;-1.8628,2.5404,-1.4037;5.5046,2.5497,-1.3748;14.1043,2.5472,-1.3373;1.3025,1.4784,-1.381;8.6853,1.2213,-1.5328;16.6147,.3984,-1.4758;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.9354765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6351537</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2473553</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35906.2289344</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2483074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5756662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8241863</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8829874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2133420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5522232</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3815306</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1614607</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4335298</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3795225</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1755108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9432360</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7704632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1148966</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8142113</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9336347</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1216936</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7922349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2135560</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1247234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7667687</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5107538</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1223846</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7654739</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6819356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1243809</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7619435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7228801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1243509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7604466</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7591512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1256608</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7582332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7547011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1258875</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7573007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7575898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1256971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7570501</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7571867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1254582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7574359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7563837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1254983</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7579653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7598242</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1255942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7580241</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7586305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1255505</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.758830</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.040910162914e-1 4.563093165783e-3 3.077900499347e-2 -4.397454311294e-1 2.326691382444e-1 -1.055136458689e-1 -6.590417719743e-2 5.970005052909e-3 -7.229007086137e-2 -2.540358747443e-2 -9.833204924132e-2 -4.456120738826e-2 -1.690336894184e-1 3.433312040143e-2 4.886239341746e-2 1.374748869540e-1 -1.324178667921e-1 -1.259997056572e-1 1.036546171659e-1 5.783438304673e-2 4.372976236650e-2 4.646910558054e-2 -1.664481783668e-2 3.445702542059e-2 -2.890107836643e-2 -5.821363719900e-2 1.930583970648e-3 6.029507914723e-2 1.802831157050e-2 -2.230143112429e-2 -6.394310899999e-2 -7.376896782752e-2 -9.585282585431e-2 1.701907569958e-1 1.397645392154e-1 -7.695488566941e-2 -1.096544652871e-1 9.158134989472e-3 -9.402324865533e-2 -1.662983316977e-2 2.882656198396e-2 8.119404809160e-5 -2.880130429871e-2 4.411155345624e-2 -1.938604045224e-2 6.749166823705e-2 -4.316607267635e-2 -8.516979959865e-2 -5.204119831248e-3 9.371621035717e-2 
-4.557849556274e-3 9.547775421024e-2 -7.813530228743e-2 2.454837784578e-1 -1.360540978267e-1 1.467925999587e-1 -3.391360565962e-1 1.327191036187e-1 -9.312260228586e-2 2.216579245962e-2 -7.642713324985e-2 -1.219459396317e-2 -7.979391681839e-2 -3.518108466857e-2 -8.794640551624e-2 -4.030035994787e-3 1.025538307936e-1 6.249165664447e-2 -5.361163666300e-2 -3.416439910460e-2 6.633994926018e-3 -5.640599002807e-3 -4.440963800171e-2 1.655208341280e-1 -2.971744605584e-2 1.156495031180e-1 -1.462500594052e-1 6.044324513513e-2 6.838927989387e-3 1.470195148805e-1 -8.686039655655e-2 3.504337317875e-2 2.686929256545e-2 -8.938821328233e-2 2.125396507165e-1 -2.439395304878e-1 8.577040016831e-3 -7.570894113331e-2 7.419976931019e-2 -3.937831363929e-2 -4.958363644618e-2 1.343532561181e-1 -1.146590993818e-1 2.320956993823e-2 -1.612839057201e-2 -6.765471334448e-2 4.715470478847e-2 -1.298073931612e-2 -3.052836979635e-2 -6.568286460962e-2 5.236784093431e-2 -6.237892651954e-2 1.616055610585e-1 -1.080179879827e-1 -1.358470230379e-1 
-3.488567612880e-2 6.055162121760e-2 3.277064673170e-3 1.445088704179e-2 -6.249829659801e-2 7.292362897585e-3 -1.004674104011e-1 5.263774823606e-2 1.013867239676e-1 -9.761759538471e-2 -9.939879558115e-2 6.830176972645e-2 -4.922656260391e-2 2.234699217863e-1 -4.546662686866e-3 -7.682065444917e-3 -6.724491658755e-2 4.385797489412e-2 3.096638288839e-2 2.745013069674e-1 5.559036408175e-2 2.204405561385e-2 -6.329536881471e-2 1.260976931699e-1 1.541639182876e-1 3.543960422150e-2 1.310377682389e-1 8.136136468921e-2 -2.907724007634e-2 3.234334264176e-2 -9.884764981025e-3 1.953986176039e-1 1.397773232304e-2 -9.451623389804e-2 5.684628510660e-2 -1.553223560553e-2 1.200025006824e-2 1.127757014440e-1 -6.268086830080e-2 -9.755245651195e-2 1.209154199284e-1 5.473148878458e-2 4.638155804308e-3 1.078141443605e-1 3.141148822057e-2 -2.891297716666e-2 -1.126774340557e-1 -1.033221108714e-2 1.715010075998e-2 5.403428614165e-2 -5.470951136839e-2 -7.601174119060e-2 1.025907932873e-1 8.293409086155e-2 -1.949828523280e-2 
1.261079803052e-1 2.729614047170e-2 2.255828248721e-3 -1.433438059869e-1 -3.100275521037e-2 -1.357239780729e-2 1.291372509128e-1 1.339807747906e-2 1.163111832748e-1 4.076603771957e-2 9.202735838815e-2 4.922252837312e-2 7.459302452187e-2 7.595339648948e-2 -3.551815578172e-2 1.190995571646e-1 3.878396696212e-2 -1.842843370065e-1 2.840984072097e-3 -7.409084288429e-3 -3.417086188309e-2 -7.920076571421e-2 7.078819196212e-2 -1.636318894927e-1 6.263333874481e-2 1.053359161646e-1 6.388911805084e-3 -1.694451323523e-1 8.030496406491e-2 -8.526959800737e-2 -6.622757129686e-2 2.595224999019e-2 5.213607170406e-2 -5.162637900421e-2 -9.703674697041e-3 -7.047648026319e-2 4.460144835581e-3 1.085511558416e-1 1.308870521030e-1 -5.800742818652e-2 6.916130777080e-2 -3.515713026382e-3 6.985120741692e-2 5.249256476393e-3 8.526354563286e-2 -1.415458317262e-1 7.081799381462e-3 3.196151848904e-2 -2.962614764716e-2 -2.818118910140e-2 6.316470639636e-3 -9.479635400608e-2 -5.548262240073e-2 4.546247020791e-2 1.152059252252e-1 
8.240927104525e-2 1.719823245593e-1 -2.264391105312e-1 8.350320936483e-2 7.569456170520e-3 -2.283508906951e-1 -1.113993788554e-2 -9.241014685302e-2 4.984696482941e-2 4.084777828615e-2 1.065806758024e-2 -1.203257840582e-2 -7.489499463592e-2 1.705642559600e-1 -5.746522487387e-2 -2.001827620202e-1 4.111227877171e-2 -1.195511581159e-1 2.000436923052e-1 -1.988438423968e-2 1.204913478704e-1 3.496511545411e-2 2.047133672807e-1 1.207638753223e-1 -5.108549204572e-2 7.217013291154e-2 -2.162000703899e-1 -2.604387717980e-2 -1.821677821499e-1 1.012157459261e-1 -8.629056202585e-2 -6.707616899739e-2 5.655649523468e-2 -6.246306331355e-2 9.965979366623e-2 6.485953405724e-3 -2.685845196563e-2 -1.092754135860e-1 -1.851608724539e-1 -1.273323373061e-1 -4.922067589061e-2 -2.679924254940e-2 -8.623421847808e-2 -3.023235481775e-2 9.718245115524e-2 3.501553674848e-2 -1.170422325197e-1 -6.674653529735e-2 1.362279093396e-2 1.193729403119e-1 -1.935156946630e-1 6.318746896221e-2 -5.434236142835e-4 1.500897755400e-1 4.773730731650e-2 
-1.151494512096e-1 -1.157889301229e-1 7.701315393643e-2 -4.254849823677e-2 1.804362519834e-1 -6.818396312676e-2 8.079689425679e-2 -1.241667393228e-1 6.396918399886e-2 -8.445612707553e-2 -4.688360190628e-2 -8.802411503000e-3 1.250754700567e-1 1.043518278527e-1 -1.840323820364e-2 -7.260857912738e-2 -1.426918730326e-1 -1.590785241813e-1 5.707023220455e-2 -4.055822812395e-2 -1.653094030178e-1 -5.047247454443e-2 3.312486335845e-2 -5.643136866184e-2 6.424137298119e-2 5.019318711629e-2 -1.586906436458e-3 7.757274884642e-2 -8.459204556019e-2 1.292483371255e-1 -3.804395552275e-1 -5.648962229627e-2 -4.594983064660e-2 1.266291623531e-1 -1.181263611140e-1 -1.094712538776e-1 1.305135245579e-3 7.175294849804e-2 1.289591874770e-1 1.398496961233e-1 -5.574191826132e-2 -4.864751548876e-2 7.391748838735e-3 -5.882054881198e-2 -4.170980208784e-2 1.643005319480e-1 7.293126334090e-2 3.014459141658e-2 -3.351838658247e-1 3.055004914700e-1 3.402524231395e-2 6.328435808610e-2 -1.225613288782e-2 8.985377720076e-2 8.760627389846e-2 
-8.256169726989e-3 9.283629172011e-2 -9.100492665674e-2 -1.564662824192e-1 -8.564125886130e-2 -1.221226287263e-1 3.671805476437e-3 -5.560540364999e-2 5.815273999632e-2 9.990828810361e-2 -4.332629186389e-2 -1.289401358799e-1 -9.341225972606e-2 -7.695403564079e-2 2.579985373225e-1 -3.915863548579e-1 -9.030691255139e-2 3.507342224738e-2 4.488223280889e-1 -3.718795456642e-1 -4.563268512885e-2 -8.415939839041e-2 -4.991098372363e-2 -1.298875042252e-1 -1.344931645038e-1 6.907217719242e-2 8.150089166100e-2 -8.268210723762e-2 7.049800673747e-2 2.216993723665e-3 -1.478435384876e-1 2.101059124853e-2 6.851375265199e-2 3.411638999275e-2 1.865529155580e-2 -2.774024151745e-2 7.184614501294e-3 8.577012247987e-2 4.151910999581e-2 -5.207953204301e-2 5.462493493954e-2 -1.664584419820e-1 7.028038073599e-2 -5.939860659437e-2 4.793769665293e-2 -2.333501514446e-2 -1.497920585106e-2 1.772158484135e-1 1.636669772960e-1 -8.045775984135e-2 1.249691107084e-1 -1.039900502403e-1 2.982728681968e-2 1.406629207986e-2 -4.695491273420e-2 
3.801320061415e-2 1.814637673796e-1 -1.943324042933e-1 -1.141863941494e-1 9.996281848086e-2 -5.549657972363e-2 4.140512092160e-2 -3.034835111962e-1 -3.746182221730e-2 -1.906670568190e-2 -1.259156238289e-1 -2.693725134079e-2 1.770321009631e-2 -1.010396504294e-1 2.107161536289e-1 -9.361190772050e-2 7.634048567588e-2 -5.183787629505e-2 -1.051930688585e-1 -2.700664854950e-1 -7.582284711562e-2 1.386971495243e-1 1.361537126120e-1 -9.832644532035e-2 2.667458042406e-3 -1.045077800350e-1 1.737452470550e-1 -5.369844594727e-3 -7.282029409942e-2 1.429375647675e-1 -1.197424397847e-1 1.887186672675e-2 5.239357793967e-2 2.386987159640e-1 5.691017887888e-2 1.600046695640e-1 3.416517148557e-2 5.226044882715e-2 -4.842011925117e-2 -8.948407697018e-2 -1.736372453072e-1 4.057973012703e-2 -6.916187476941e-2 1.681782120221e-1 -3.768078634592e-2 3.950292864091e-2 -4.245401889377e-2 -1.282338453877e-1 -7.073153015611e-2 1.324614716600e-1 7.501084725575e-2 -2.086893739235e-2 2.535012359284e-2 1.864281076924e-1 -5.001781577582e-2 
9.459850603532e-3 6.718639443993e-2 6.671021162313e-2 1.652170464417e-1 -1.197410717455e-1 8.201700959758e-2 -3.956209004418e-2 -1.756638547982e-1 5.755120274470e-2 -8.733686535812e-2 8.112896825173e-2 -4.911829213829e-3 3.847162074900e-2 -1.438264170070e-1 1.682961280180e-2 -1.794042182915e-1 -7.768163157658e-2 7.201542692265e-3 6.990538215447e-3 2.422005453026e-2 -2.278215967635e-2 -1.164591571333e-1 8.083618481867e-2 4.486697151919e-2 4.265870723280e-2 -8.132098535392e-2 6.459953768049e-2 -1.734233829217e-2 -1.732115046555e-2 4.391548452317e-2 7.889571722792e-3 2.368494895706e-2 1.811507384948e-2 5.432958256116e-2 5.784409206599e-2 1.033425224109e-1 1.273402750813e-1 1.833059918393e-1 -1.343951926607e-2 -1.655135381664e-1 2.377920840780e-2 7.961684299567e-2 1.056540203393e-1 -1.111246887008e-1 -2.828783345289e-2 8.226398267582e-3 -1.872183566035e-1 -2.145940366252e-1 -7.520064273801e-2 -9.243920134936e-2 -1.621221624552e-2 3.254723550936e-2 1.064521429234e-1 8.403729465431e-2 7.667816886298e-3 
-1.296712754508e-1 2.271747853964e-2 1.268692551053e-1 -1.273554924107e-1 4.792265568994e-2 2.085252187427e-1 -9.007440738643e-2 -7.813047920283e-2 1.579575642939e-2 1.199068870617e-1 7.562392078564e-2 -5.141013501011e-2 -4.893987292729e-2 -4.681781781552e-2 1.055384810906e-1 9.264721742086e-2 -1.687368028658e-1 -1.642777905022e-1 -8.515915093581e-2 7.348863966739e-2 -1.439580728097e-1 1.828847515308e-1 5.583843091284e-2 1.808728732398e-1 -1.608479356580e-1 4.716883876829e-3 8.557733472930e-2 -2.459913022209e-1 -5.613314726704e-3 6.958737031093e-2 1.261202756576e-1 7.263860765171e-2 2.377388879802e-2 -2.955582082852e-2 1.248505821162e-1 -1.779724318414e-1 9.104273482603e-2 1.904534667845e-2 1.265945185620e-1 -1.172237432464e-1 4.458586152725e-2 -1.219661756062e-1 8.274097631227e-2 9.268477492823e-2 7.166593531664e-2 -1.122736383278e-1 8.415163802056e-2 -1.731198815449e-1 -1.958933255673e-2 3.318213860469e-2 -4.038154863553e-2 -6.859275119121e-2 8.765781537236e-2 9.277409498347e-2 1.435016835125e-1 
3.339999840436e-2 -8.939831865570e-2 5.645365200524e-2 1.056166129220e-1 -1.315953754157e-1 -7.257544788326e-3 2.684690903360e-1 -7.521320937797e-2 -6.784434389961e-2 5.005518874287e-2 1.815292355164e-1 -4.965035450861e-2 -2.820693071645e-2 -5.549224340603e-2 9.601002580886e-3 -1.156572884111e-1 3.098917903855e-2 -9.416362801841e-3 -4.281866764096e-2 -1.872907719520e-2 8.017109453456e-2 -1.616438331332e-2 1.125505118915e-1 7.677885641905e-2 1.311730066534e-1 -4.027153735727e-2 1.008774492076e-1 -1.391562522868e-1 4.603406331840e-2 -7.591721935993e-2 2.380594931460e-2 3.022627073527e-3 2.573789787497e-2 -7.426005690673e-2 -6.801620985371e-3 1.630179281943e-2 -5.038230226789e-2 -1.137596912037e-1 -8.563157423652e-2 4.360944451420e-2 -7.102865922480e-2 -7.245996348638e-2 -1.957882895837e-2 -4.269800714673e-2 5.464420954610e-1 1.820868128996e-1 1.480818036086e-2 -1.617790805482e-3 -7.902508889954e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.199800879167e-2 4.806732288796e-2 -2.913564146761e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.464420954610e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.072927911963e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.464420954610e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018936637818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875774606620e-1 5.121519946912e-1 4.568031317457e-1 7.575352834360e-1 4.527681506742e-1 5.118963742734e-1 1.826911717481e-1 4.924463275992e-1 4.981197066562e-2 3.434858766465e-2 4.228067043628e-3 3.057627986167e-2 4.610183775294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017792871781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934392028720e-1 5.092054758209e-1 4.642348708801e-1 7.594352850754e-1 4.533486122443e-1 4.784895005785e-1 1.833160958851e-1 5.139412664501e-1 4.574683557949e-2 2.674817333926e-2 4.791302960551e-3 3.568147150504e-2 4.941477859057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987242714273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869744449191e-1 5.879930192435e-1 3.869345884243e-1 5.882955753914e-1 3.870543276392e-1 5.464134630330e-1 2.984609555663e-1 5.161659819983e-1 5.112726637803e-2 6.253382745133e-2 5.950942890123e-2 5.980690746700e-2 5.597292785970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035730477695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.078623957579e-1 5.026529087705e-1 4.586430696265e-1 7.706618168145e-1 4.840887582038e-1 5.082835039247e-1 1.803764125936e-1 4.631011840152e-1 4.961677934114e-2 3.111899084138e-2 8.502703182699e-3 2.540035077632e-2 4.542160384691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010524192557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932756285974e-1 5.107868112311e-1 4.509875729637e-1 7.575526626556e-1 4.582919141547e-1 5.091192212101e-1 1.815521827640e-1 4.877672696473e-1 4.800373078498e-2 3.286221855784e-2 4.881902782245e-3 2.862238618008e-2 4.682069102827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986940938422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942037748926e-1 5.856302977594e-1 3.899476027014e-1 5.925657644210e-1 3.937885016051e-1 5.044924838516e-1 2.880588152873e-1 5.561806497710e-1 5.647475724816e-2 5.704630947994e-2 5.866237114720e-2 6.083918610945e-2 4.905042414774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979150017021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891128078284e-1 5.890851937359e-1 3.925272202809e-1 5.762877708635e-1 3.824806543275e-1 5.125307167103e-1 2.885437090762e-1 5.656622892832e-1 5.326232661218e-2 5.102041317396e-2 6.527326851221e-2 6.413232577062e-2 4.923132084659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019214253770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877924371766e-1 5.121167948637e-1 4.561296363850e-1 7.669100526865e-1 4.613295991706e-1 5.011495998068e-1 1.848573716556e-1 4.858848952415e-1 4.778731159466e-2 3.239751946867e-2 5.650512795901e-3 2.969329526560e-2 4.751522765878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990548024490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760486607034e-1 5.196460096214e-1 4.515925490069e-1 7.565506879492e-1 4.311506517951e-1 5.021989307765e-1 1.768951022358e-1 5.128180351054e-1 4.787823292850e-2 3.220834709340e-2 2.458751599449e-3 3.422434011925e-2 4.687772555603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996601545343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733914006367e-1 5.217183233298e-1 4.399985070411e-1 7.477949867626e-1 4.498808800746e-1 5.065264401295e-1 1.826249752992e-1 5.068078545445e-1 4.663605462716e-2 3.432308909456e-2 3.090044116443e-3 3.502752885695e-2 4.878146083008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004000504337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891969070964e-1 5.148400637056e-1 4.331397821907e-1 7.388812851075e-1 4.714928683698e-1 5.156510656185e-1 1.857413278104e-1 4.885787722067e-1 4.652458722477e-2 3.517514807564e-2 6.175930313889e-3 2.916441842144e-2 4.943834819570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975925758085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930785462047e-1 5.854703165731e-1 3.920282182806e-1 5.778553193772e-1 3.864544769898e-1 5.490715826195e-1 2.888875210437e-1 5.268419669370e-1 4.937081491426e-2 5.822787093801e-2 6.509846144504e-2 5.156220782833e-2 5.197845493432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017680946638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018901681676e-1 5.133253624744e-1 4.568086059240e-1 7.513952558715e-1 4.689069047889e-1 5.057638643485e-1 1.700777309106e-1 4.892387474278e-1 4.732696366396e-2 3.275322383867e-2 4.998244171583e-3 2.753444554555e-2 4.766142950459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017225869914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940495759188e-1 5.094281397600e-1 4.587583796640e-1 7.500820227729e-1 4.535611516353e-1 4.833721987485e-1 1.880119023340e-1 5.168216953416e-1 4.524422592446e-2 2.625444483748e-2 4.784440351834e-3 3.620775496022e-2 5.064993766486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986094118888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869716745955e-1 5.886299838840e-1 3.838084769316e-1 5.869815072956e-1 3.843874767379e-1 5.483352433592e-1 3.016476866058e-1 5.154036094905e-1 5.165325303449e-2 6.289287467483e-2 5.853771602013e-2 6.034811901138e-2 5.649649724692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033127269919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059950731762e-1 5.004415958107e-1 4.412893670357e-1 7.611870402122e-1 4.727702442505e-1 5.123612093929e-1 1.951552293662e-1 4.781062379729e-1 4.866477525347e-2 3.442767716166e-2 7.687311885354e-3 2.703547132339e-2 4.800603707782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007911259857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018609796418e-1 5.134844188344e-1 4.530939237422e-1 7.408922860094e-1 4.756904748372e-1 5.061508435165e-1 1.742555951697e-1 4.827865639956e-1 4.601059652740e-2 3.301836253529e-2 6.799200920302e-3 2.641148118377e-2 4.745653294319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002872833887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.468013231229e-1 6.129058235452e-1 3.881817042965e-1 5.614317811020e-1 3.743344077405e-1 5.118662621184e-1 3.307580488652e-1 5.444882359456e-1 5.561338092095e-2 7.284229643118e-2 7.858641486779e-2 7.826850792078e-2 4.679464700992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.936420840211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.563860445416e-1 5.660079423375e-1 4.648200610569e-1 5.942253413689e-1 4.246806341946e-1 4.957420474858e-1 2.069740131514e-1 5.359561691120e-1 4.816971358510e-2 2.798439920104e-2 2.885819784125e-2 4.145152611362e-2 4.516475022157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007463796065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816993662477e-1 5.134547721562e-1 4.421503730335e-1 7.589749337296e-1 4.452211519127e-1 5.106197018699e-1 1.893860967200e-1 5.006580581484e-1 4.878362680673e-2 3.325305605591e-2 4.816915763847e-3 3.096629290784e-2 4.747945071227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995592224974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765800155743e-1 5.200155996123e-1 4.494659128898e-1 7.572652666178e-1 4.432540507041e-1 5.050097033895e-1 1.740801293880e-1 5.053445353808e-1 4.796799078269e-2 3.211657750875e-2 2.012799291378e-3 3.556034268769e-2 4.691930114652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000304087127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804697714925e-1 5.164768926229e-1 4.422466830401e-1 7.579308051437e-1 4.494127849827e-1 4.995669569668e-1 1.817668621098e-1 5.073973337911e-1 4.552594994494e-2 3.230395969248e-2 2.727754703168e-3 3.470237681637e-2 4.977595582082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987744558878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768295038891e-1 5.217584371852e-1 4.394787906152e-1 7.382686694016e-1 4.478246997509e-1 5.076375930896e-1 1.791930839507e-1 5.098744136284e-1 4.588617764949e-2 3.439497848265e-2 2.356669339281e-3 3.555781087097e-2 4.868373102518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015108165392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935624271112e-1 5.093589607142e-1 4.409101335002e-1 7.635667158215e-1 4.706980272124e-1 5.115624928858e-1 1.815412661930e-1 4.832018344737e-1 4.734128418954e-2 3.244485520411e-2 5.719542781485e-3 2.752232738937e-2 4.767829791593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014643065753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961985678227e-1 5.084255131680e-1 4.459030023474e-1 7.512923306125e-1 4.657918290619e-1 5.072562760612e-1 1.863444644095e-1 4.900964612145e-1 4.767901639717e-2 3.467317956143e-2 5.568924439194e-3 2.785854020746e-2 4.755496045052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023123196054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941065193551e-1 5.082645521950e-1 4.634354145969e-1 7.700571168244e-1 4.533502620530e-1 4.791896349843e-1 1.804935445456e-1 5.117799891288e-1 4.633257232312e-2 2.654645428656e-2 4.687170586832e-3 3.549593754020e-2 4.938402763403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982046128827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892061259391e-1 5.890169333134e-1 3.874786401984e-1 5.763686037753e-1 4.030709833096e-1 5.474933157739e-1 2.907854697732e-1 5.174950765950e-1 4.941279720492e-2 6.106242832835e-2 6.139756881835e-2 5.569982512837e-2 5.355836066874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976687124592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860028794094e-1 5.930969716305e-1 3.837880853801e-1 5.838899486125e-1 3.844286756688e-1 5.526359277754e-1 2.809091404883e-1 5.304109182150e-1 5.071290192102e-2 5.854118779489e-2 6.090110511057e-2 5.871336018351e-2 5.265602240233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979319753300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917140728449e-1 5.846667688375e-1 3.812836650769e-1 5.896113821347e-1 3.951238569809e-1 5.483536495259e-1 2.902220518987e-1 5.187219647186e-1 4.971665543469e-2 6.038610843032e-2 6.237706664630e-2 5.356648931356e-2 5.357602145665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986881555382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899960914496e-1 5.857868741288e-1 3.964272888166e-1 5.744894914018e-1 3.863541389536e-1 5.406623425858e-1 3.037113990110e-1 5.224325836999e-1 5.142063870758e-2 6.144339441295e-2 6.346662559494e-2 5.771382054552e-2 5.297686607370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036295865799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082404956916e-1 5.045218464517e-1 4.755933135413e-1 7.716332778472e-1 4.737731354519e-1 4.714081144412e-1 1.748276409399e-1 4.955670214105e-1 4.682280725595e-2 2.650120836870e-2 8.438519864981e-3 3.029184220430e-2 4.867664233024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997509412687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728801234788e-1 5.198538773165e-1 4.431910989930e-1 7.506404596899e-1 4.478507626989e-1 5.004410473609e-1 1.855808406022e-1 5.077314841137e-1 4.670908317262e-2 3.464775478377e-2 2.056958581813e-3 3.748083264870e-2 4.844508924601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996093199125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767509229274e-1 5.187961337470e-1 4.501348744801e-1 7.535840088590e-1 4.318962559796e-1 5.035939301557e-1 1.791528201744e-1 5.149313401299e-1 4.767194387948e-2 3.414599811991e-2 2.306019794904e-3 3.565492512229e-2 4.747402575472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012726824410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910823501014e-1 5.116003325692e-1 4.466550431666e-1 7.492695402270e-1 4.720575018444e-1 5.120896419356e-1 1.885904824049e-1 4.773063439828e-1 4.955760560172e-2 3.474168874625e-2 6.099629882401e-3 2.813697134354e-2 4.553969260447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011788238738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896433126071e-1 5.123770975828e-1 4.481054180083e-1 7.580487257677e-1 4.667305198012e-1 5.124754828863e-1 1.836429943692e-1 4.779401242852e-1 4.985331543174e-2 3.388533766645e-2 5.513479662958e-3 2.804541872901e-2 4.552701193974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975414028321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937150215439e-1 5.862915156025e-1 3.828660521240e-1 5.797320665096e-1 3.892597161733e-1 5.510357764596e-1 2.878356072312e-1 5.264496439315e-1 5.004222476824e-2 5.953172323715e-2 6.522696852105e-2 5.180191412847e-2 5.162579809024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998265454927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765472702547e-1 5.182058910777e-1 4.533693025100e-1 7.518555651555e-1 4.410961281694e-1 5.062017885608e-1 1.841679624363e-1 5.003165204255e-1 4.912427341712e-2 3.692641960062e-2 2.655437411042e-3 3.249138570987e-2 4.530751019887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998693002101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780226349061e-1 5.173975559788e-1 4.443989061650e-1 7.632905942889e-1 4.461094398948e-1 5.017277852878e-1 1.768288636968e-1 5.068678817867e-1 4.690534379709e-2 3.295484693521e-2 2.466828182321e-3 3.429941758934e-2 4.742290359265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997236897872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750280315101e-1 5.202060482742e-1 4.397630831570e-1 7.533256998776e-1 4.483088114656e-1 5.091374328847e-1 1.770277066575e-1 5.080794150019e-1 4.688659906365e-2 3.526497548837e-2 1.814516158539e-3 3.421658333857e-2 4.817799499469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998453726068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808488215544e-1 5.168392737637e-1 4.502559468520e-1 7.628449775472e-1 4.384184845687e-1 5.025604884418e-1 1.740928609799e-1 5.085090866366e-1 4.786596414873e-2 3.497266523858e-2 1.960806724588e-3 3.249505479826e-2 4.678929481311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997234128243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812435920355e-1 5.174666853107e-1 4.483001448746e-1 7.585074743974e-1 4.439520411357e-1 5.015055124355e-1 1.711482922102e-1 5.087136044374e-1 4.673738567076e-2 3.613745969425e-2 1.828399620355e-3 3.384811706589e-2 4.784541935445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996719049967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830681518736e-1 5.157129895304e-1 4.474045287145e-1 7.654030692985e-1 4.456344424434e-1 5.080335220310e-1 1.678993984166e-1 5.001220894930e-1 4.817583114949e-2 3.488898156289e-2 1.825998672894e-3 3.270070413724e-2 4.584934264375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995124693689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827676058307e-1 5.169216521488e-1 4.418324595388e-1 7.587746091767e-1 4.487283402518e-1 5.131892431405e-1 1.681917747204e-1 4.998346639336e-1 4.879811964934e-2 3.613268001296e-2 1.593255417739e-3 3.252656570092e-2 4.583372416666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991355932175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784747939351e-1 5.178758712419e-1 4.472438716370e-1 7.443267696037e-1 4.428816391545e-1 5.090246259809e-1 1.865602141329e-1 4.991597105183e-1 4.935755748015e-2 3.590609255170e-2 2.548090198291e-3 3.214568988086e-2 4.585100586013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011107731644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922173975554e-1 5.108771182410e-1 4.724396059230e-1 7.493023815414e-1 4.394234230392e-1 4.737095888469e-1 1.874549908100e-1 5.232610878571e-1 4.615942947681e-2 2.576859559932e-2 6.072066011361e-3 3.566057256812e-2 4.876147417485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000113467567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758510502005e-1 5.185959675462e-1 4.453216457625e-1 7.624943494206e-1 4.452508887829e-1 5.036332367059e-1 1.767170391713e-1 5.066479941749e-1 4.727897185917e-2 3.356092129408e-2 1.856651264243e-3 3.524633551864e-2 4.765841586605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994289463119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806427811879e-1 5.178953010214e-1 4.500128061903e-1 7.506507467969e-1 4.455294726507e-1 4.988824689213e-1 1.807082196702e-1 5.065324637160e-1 4.703610162779e-2 3.271243405261e-2 3.404430058139e-3 3.303317866322e-2 4.724905856242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016412602446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997116541319e-1 5.051305048253e-1 4.907426997089e-1 7.493045142040e-1 4.468632677071e-1 4.550925812163e-1 1.922847428958e-1 5.161547766446e-1 4.531922888540e-2 2.528979299342e-2 7.601015394259e-3 3.497893756128e-2 4.793888627824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990382940708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750713724845e-1 5.198067448872e-1 4.413906535407e-1 7.488278890152e-1 4.399695603495e-1 5.119313260220e-1 1.809500352547e-1 5.062603020884e-1 4.817021697225e-2 3.624583172228e-2 2.864486725718e-3 3.256243424261e-2 4.633208740299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992592444520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790926355038e-1 5.194534710987e-1 4.444946635548e-1 7.527976384845e-1 4.438170843223e-1 5.030781217416e-1 1.765439633807e-1 5.098282003385e-1 4.739372934731e-2 3.230700648266e-2 2.456827100381e-3 3.348250395204e-2 4.784659921269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996663882372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753524553028e-1 5.203700057889e-1 4.509285648432e-1 7.519248720463e-1 4.408094052318e-1 5.001167481210e-1 1.779354485903e-1 5.115912856783e-1 4.718219859944e-2 3.235292569981e-2 2.389119016745e-3 3.796894134361e-2 4.774191210942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025900834968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032592969598e-1 5.011563441665e-1 4.749107788293e-1 7.794296859797e-1 4.514353020155e-1 4.679017455112e-1 1.763731447596e-1 5.098229157637e-1 4.560386934421e-2 2.657424401741e-2 5.792659184878e-3 3.534038090640e-2 4.830046752969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993406597316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765487429272e-1 5.191590906072e-1 4.385224225164e-1 7.546267795891e-1 4.428054562078e-1 5.126694137594e-1 1.776906786202e-1 5.084009826678e-1 4.710683524764e-2 3.471036725126e-2 1.706603914924e-3 3.209592811783e-2 4.736329588883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995321209091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788696930749e-1 5.173662718872e-1 4.403652016579e-1 7.624027258274e-1 4.429931490787e-1 5.065950220913e-1 1.766243054981e-1 5.082594942845e-1 4.736314844829e-2 3.266482142727e-2 2.093917001059e-3 3.241019776948e-2 4.731326104517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001009367657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812195312127e-1 5.168905214541e-1 4.532850504613e-1 7.522412218455e-1 4.434729859106e-1 5.017595761899e-1 1.753504728864e-1 5.079925632148e-1 4.797387998196e-2 3.392304299316e-2 2.426715930861e-3 3.742134076420e-2 4.705246481168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022059544975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023163362390e-1 5.042256898354e-1 4.793245630641e-1 7.612374305328e-1 4.520858573113e-1 4.653120221478e-1 1.840563668296e-1 5.128226669616e-1 4.514705605506e-2 2.548570049377e-2 6.325422641719e-3 3.526946675290e-2 4.845096611004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994512769858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796909445296e-1 5.186196378132e-1 4.488497003800e-1 7.511752054189e-1 4.452985351356e-1 5.065028673711e-1 1.755991143536e-1 5.035741624954e-1 4.834263997691e-2 3.514569526411e-2 2.700624641083e-3 3.249876689764e-2 4.651487558064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993615719280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775572295798e-1 5.191106692661e-1 4.412434367073e-1 7.563266216167e-1 4.419565715023e-1 5.074236180131e-1 1.743695270646e-1 5.126753281255e-1 4.687316859300e-2 3.291430524409e-2 1.834348014872e-3 3.312440930194e-2 4.820648625098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993154633987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772408199306e-1 5.195710915634e-1 4.461234655857e-1 7.528052025860e-1 4.432423364504e-1 5.028811223442e-1 1.782804905305e-1 5.084182157305e-1 4.758501721950e-2 3.325662206013e-2 2.877327911508e-3 3.376277038170e-2 4.711015169281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994907369930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762045101079e-1 5.184529515598e-1 4.513153471577e-1 7.500322478807e-1 4.435647019567e-1 5.017971321191e-1 1.857348512330e-1 5.009737672845e-1 4.875298658101e-2 3.600776968098e-2 3.346413633951e-3 3.309219817672e-2 4.563249255802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009114402745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883103711931e-1 5.123385993405e-1 4.617896292784e-1 7.612957646256e-1 4.409194842865e-1 4.785685333812e-1 1.820037212360e-1 5.221639446690e-1 4.616789359359e-2 2.642337119360e-2 5.256955214266e-3 3.492032761786e-2 4.895580711497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997229126220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784881382602e-1 5.181081648042e-1 4.456618946849e-1 7.542808338945e-1 4.481123358161e-1 5.069378020616e-1 1.775655249332e-1 5.030889378149e-1 4.790621191850e-2 3.380208125670e-2 2.613203882478e-3 3.415636656792e-2 4.650763032522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995347153683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790626463720e-1 5.185382127442e-1 4.439447716299e-1 7.608132984046e-1 4.457641899476e-1 5.092057961156e-1 1.716662763544e-1 5.033608239931e-1 4.830503617186e-2 3.398402396951e-2 1.739652116047e-3 3.238124915537e-2 4.658117670898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002058020981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742181072486e-1 5.204374323034e-1 4.461164793072e-1 7.605044994023e-1 4.462336554737e-1 5.000773878127e-1 1.799274407802e-1 5.065641308942e-1 4.674241031963e-2 3.690293521776e-2 2.210573290738e-3 3.392569401698e-2 4.819727491333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001164853943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819461363162e-1 5.163087751331e-1 4.465594694986e-1 7.587048584547e-1 4.505188328224e-1 4.990034006873e-1 1.747985018519e-1 5.062704213292e-1 4.653123586040e-2 3.382150027760e-2 2.326592508348e-3 3.644133879952e-2 4.793379040366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995153366392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737084478866e-1 5.206241293373e-1 4.426358540605e-1 7.503924402974e-1 4.375790160686e-1 5.104324688457e-1 1.819402620168e-1 5.097609736688e-1 4.845356070138e-2 3.439907813987e-2 2.320727271363e-3 3.608605126215e-2 4.682035683535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011441408771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931412813630e-1 5.102278262719e-1 4.362489520657e-1 7.512935888816e-1 4.707973865140e-1 5.157157737887e-1 1.888391553316e-1 4.830044580500e-1 4.793305872187e-2 3.432854623269e-2 5.844849778314e-3 2.691131435040e-2 4.715521742099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983167343635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880706957856e-1 5.881505543727e-1 3.839729507126e-1 5.763474525251e-1 3.955940818320e-1 5.518463190763e-1 2.967504882968e-1 5.199122213731e-1 5.035282511996e-2 6.118384340500e-2 6.476366749452e-2 5.335662545078e-2 5.286561819086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014796078933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898679693366e-1 5.121848359767e-1 4.699447034704e-1 7.612787900974e-1 4.438984268370e-1 4.751627769471e-1 1.804831234972e-1 5.172194010047e-1 4.620946500563e-2 2.572294203046e-2 5.013570887734e-3 3.895430929933e-2 4.885576454312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016919917693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914238310665e-1 5.112140049844e-1 4.739242850288e-1 7.628700040473e-1 4.349198691467e-1 4.728488533852e-1 1.790872622657e-1 5.253967082459e-1 4.643489758625e-2 2.617545278495e-2 4.668796884924e-3 3.889500383412e-2 4.906094843186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979537602400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874946151203e-1 5.879895601673e-1 3.870647722853e-1 5.851828505990e-1 3.835066278988e-1 5.476303196090e-1 2.940098466535e-1 5.252132734407e-1 5.118219091125e-2 5.951839559602e-2 6.092899045966e-2 5.575486426126e-2 5.406129539768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015027844048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941256143209e-1 5.089318474361e-1 4.392189527934e-1 7.595734347459e-1 4.670426639654e-1 5.127329631064e-1 1.862383862990e-1 4.862860682148e-1 4.758739433172e-2 3.310267738366e-2 5.308819268487e-3 2.760965434360e-2 4.726936783878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008996066189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922100304955e-1 5.089515703968e-1 4.559125506342e-1 7.615778926834e-1 4.421906660524e-1 5.041992935841e-1 1.818816578956e-1 4.996814358209e-1 4.880285136180e-2 3.214507098895e-2 5.310287085574e-3 2.943438118690e-2 4.669837800326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997791152594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739446230963e-1 5.208174500213e-1 4.335422719628e-1 7.532196588290e-1 4.536924264104e-1 5.122142081041e-1 1.778591559051e-1 5.068576681304e-1 4.663979383229e-2 3.446340111258e-2 2.229880587867e-3 3.349184846007e-2 4.881876614201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995136235390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737866363928e-1 5.201284718391e-1 4.349499125247e-1 7.565269988201e-1 4.530342199990e-1 5.095314395874e-1 1.771509126778e-1 5.055862331385e-1 4.599297994941e-2 3.403880613076e-2 2.511858253774e-3 3.313359446629e-2 4.876417161061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016111301709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956502829254e-1 5.093735429543e-1 4.627367932532e-1 7.575896002085e-1 4.467333479687e-1 5.096352236506e-1 1.805147337215e-1 4.903533710556e-1 5.015587735597e-2 3.440287408216e-2 4.463469577279e-3 2.855095649690e-2 4.595122845881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036026966684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044587652977e-1 5.106931069661e-1 4.728861009039e-1 7.660281729372e-1 5.001113096772e-1 4.977836458295e-1 1.711973389236e-1 4.516446685262e-1 4.963615644765e-2 3.048281090511e-2 1.067363608772e-2 2.463951343637e-2 4.579174074610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982508014624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870749308774e-1 5.897975790119e-1 3.855026509195e-1 5.692773968201e-1 3.996784443165e-1 5.225210273662e-1 2.904914229867e-1 5.560885407994e-1 5.381937563348e-2 5.238466533020e-2 6.327152964820e-2 6.328366969641e-2 4.931678121807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994430031738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956977778538e-1 5.851955361951e-1 3.939192911252e-1 5.825144381608e-1 4.000290471096e-1 5.111694949595e-1 2.946255019843e-1 5.474185239100e-1 5.647857755882e-2 5.745343851008e-2 5.964154690103e-2 6.215839486775e-2 4.812846260161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024660868856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999337128650e-1 5.076040715015e-1 4.662856374957e-1 7.542953594722e-1 4.626430827858e-1 5.009746504831e-1 1.835108013314e-1 4.848651675351e-1 4.929536753184e-2 3.366349165426e-2 5.242207846246e-3 2.946681253504e-2 4.688050581886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985921393748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964950386340e-1 5.838170467021e-1 3.955947432383e-1 5.950330482829e-1 3.776475322345e-1 5.394295702200e-1 2.927113060602e-1 5.259873595342e-1 5.235047129785e-2 5.693005766096e-2 5.562254900857e-2 5.943122786785e-2 5.487144300605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970305751365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856140299199e-1 5.930389437909e-1 3.836515498953e-1 5.494323971695e-1 4.069073274936e-1 5.488150925798e-1 2.991564558093e-1 5.213291670028e-1 4.694057764479e-2 6.245637196236e-2 6.849068720536e-2 5.127521345172e-2 5.319793743948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021855646891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008067066790e-1 5.046670817278e-1 4.691523772291e-1 7.657010287726e-1 4.530487371260e-1 4.743157951329e-1 1.820391240980e-1 5.091659629381e-1 4.596415305814e-2 2.617896932498e-2 5.791329878729e-3 3.579190034031e-2 4.923248058549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993245573343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779754479718e-1 5.179342587538e-1 4.552654315519e-1 7.544929529341e-1 4.412646780048e-1 4.957106998233e-1 1.796773965170e-1 5.060519303063e-1 4.766948185783e-2 3.121878381241e-2 3.213614358225e-3 3.617873821509e-2 4.659215923613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975246697582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871052728677e-1 5.919443147776e-1 3.830060248628e-1 5.683170649853e-1 4.104672997705e-1 5.499616828605e-1 2.860699485847e-1 5.204320371328e-1 4.738590346605e-2 6.064245605374e-2 6.510014865920e-2 5.110491437158e-2 5.370962918941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995596868371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990935319735e-1 5.823692193471e-1 3.954114273462e-1 5.956495999913e-1 3.895957786051e-1 5.384860507519e-1 2.927058804594e-1 5.196480332478e-1 5.157754132318e-2 5.887363990967e-2 5.925294554879e-2 5.824532388273e-2 5.468789598451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018431885689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005351170419e-1 5.046418125084e-1 4.905829251882e-1 7.549953821834e-1 4.492555462588e-1 4.539282467559e-1 1.899635758556e-1 5.140233322587e-1 4.520072186607e-2 2.459188522049e-2 7.548198794840e-3 3.542566288817e-2 4.773947886826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996109525266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833430313396e-1 5.166706798978e-1 4.489189532712e-1 7.547221960587e-1 4.475613702894e-1 4.988488169766e-1 1.776011769305e-1 5.051013041904e-1 4.699186886296e-2 3.226414427359e-2 3.157171038588e-3 3.369860160932e-2 4.723021052716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977067485188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861125518075e-1 5.907428545480e-1 3.902860915111e-1 5.730061143724e-1 3.900505703431e-1 5.465377218214e-1 2.942590572543e-1 5.255101907858e-1 4.895516199822e-2 5.932128982008e-2 6.505541312270e-2 5.420462715817e-2 5.302584064540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028106349474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996765714629e-1 5.095418253863e-1 4.390945787848e-1 7.656075345922e-1 5.028307350285e-1 5.164940359664e-1 1.787225653558e-1 4.558788634948e-1 4.876669397244e-2 3.164510361433e-2 9.754462032736e-3 2.372610408787e-2 4.636727569518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993405552070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779375181885e-1 5.179683404394e-1 4.549762342874e-1 7.433508343193e-1 4.382112012317e-1 5.047772852342e-1 1.884136486189e-1 5.012501704501e-1 4.941537190972e-2 3.563304326258e-2 3.437094457930e-3 3.274420009921e-2 4.529060957145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990944978088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745508751394e-1 5.208648624360e-1 4.467170737799e-1 7.502816041017e-1 4.431621981629e-1 5.047985458311e-1 1.791218197263e-1 5.071862154969e-1 4.776481480935e-2 3.316961923979e-2 2.949750734115e-3 3.353480969820e-2 4.684278893271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033440879323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126880742867e-1 5.017512842784e-1 4.603311694274e-1 7.560555527869e-1 4.821952277438e-1 5.041376119380e-1 1.879439926911e-1 4.676491918923e-1 4.890469666697e-2 2.961467864965e-2 1.039855085214e-2 2.608076365670e-2 4.569008445329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986345250331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820746142980e-1 5.889353603789e-1 3.901321204824e-1 5.776638102226e-1 3.888573213880e-1 5.424555123902e-1 3.068020371115e-1 5.193614323684e-1 5.058792630961e-2 6.291028322824e-2 6.175975899050e-2 5.884257861994e-2 5.596249454256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020671282389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009312949578e-1 5.054022971300e-1 4.736552411853e-1 7.536985830020e-1 4.530340627018e-1 4.704064658806e-1 1.895393164008e-1 5.114606972942e-1 4.571272188668e-2 2.591624427771e-2 6.477204949800e-3 3.571129368068e-2 4.872585904172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018927731396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964243374359e-1 5.067555958301e-1 4.654660493872e-1 7.572922024272e-1 4.535631315826e-1 4.940673694646e-1 1.917752402866e-1 4.911192664076e-1 4.830449165742e-2 3.105982434325e-2 6.545732874427e-3 3.079006650950e-2 4.576442318986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015154947290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875843752708e-1 5.105645800233e-1 4.586076557472e-1 7.635067079324e-1 4.489005986487e-1 4.968780519535e-1 1.900194950681e-1 4.955682191784e-1 4.817181882699e-2 3.164760216488e-2 6.352814727262e-3 3.084357168112e-2 4.650945606720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988066654938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933718114188e-1 5.841028889636e-1 3.899084073149e-1 5.826448807366e-1 3.924230757054e-1 4.935157993533e-1 2.961811598901e-1 5.689545551608e-1 5.350067641038e-2 5.038865158017e-2 6.595029171160e-2 6.576340051075e-2 5.136105618215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992265803265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992431676646e-1 5.811353640655e-1 3.921163997740e-1 5.920684727049e-1 4.033884720530e-1 4.863091803904e-1 2.971409922094e-1 5.559982266110e-1 5.553992267240e-2 5.375655937603e-2 6.154376057034e-2 6.340358450241e-2 5.062170067097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005191124522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914558252806e-1 5.112423745117e-1 4.540481150891e-1 7.496674223539e-1 4.416104502690e-1 5.036350795816e-1 1.914984089158e-1 4.974929052091e-1 4.883206800115e-2 3.303205030229e-2 5.882060623660e-3 3.053743799798e-2 4.625692638658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016869994333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889716032148e-1 5.120788936006e-1 4.687381700763e-1 7.611396563344e-1 4.423570579811e-1 4.780315422402e-1 1.828339112091e-1 5.205020883327e-1 4.639242526701e-2 2.593383961647e-2 4.938660589537e-3 3.601754059601e-2 4.893460527475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996710329267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749773528898e-1 5.209682990885e-1 4.350225890560e-1 7.531755022391e-1 4.458922500117e-1 5.106841022554e-1 1.800440462732e-1 5.081157459405e-1 4.719040112069e-2 3.394147734171e-2 2.516217424994e-3 3.571269169685e-2 4.846965392890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996012038435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753467025384e-1 5.208009707660e-1 4.472058139363e-1 7.494868173180e-1 4.429515342295e-1 5.009410404225e-1 1.819450422835e-1 5.098769636302e-1 4.677795636378e-2 3.371494128474e-2 3.534176318899e-3 3.498420923959e-2 4.844587010358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016102188291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955090458117e-1 5.084067534629e-1 4.653388082437e-1 7.635935705368e-1 4.429737195356e-1 4.803949044901e-1 1.794139363770e-1 5.183056055027e-1 4.621726846318e-2 2.678623360425e-2 4.731398888850e-3 3.556575114640e-2 4.886519222825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992537034870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738072285569e-1 5.218794258705e-1 4.440597571254e-1 7.489279412552e-1 4.414315573428e-1 5.111993938739e-1 1.781958928837e-1 5.075982200292e-1 4.839068193332e-2 3.432919629816e-2 2.290791605525e-3 3.357665720611e-2 4.685029088972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993067984991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.711078215812e-1 5.222504712641e-1 4.439318170736e-1 7.482666522902e-1 4.325945237653e-1 5.066109203880e-1 1.819424615342e-1 5.202801578592e-1 4.777778524026e-2 3.354074504728e-2 2.317643199926e-3 3.451304936169e-2 4.793393638617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996416491255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778050417846e-1 5.182056293919e-1 4.441980047142e-1 7.618718880231e-1 4.422492004792e-1 5.056568099351e-1 1.740045247546e-1 5.077960769693e-1 4.724398660502e-2 3.334331611589e-2 1.844123263997e-3 3.482434242584e-2 4.737354679252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997385663217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796557431551e-1 5.177664593434e-1 4.424597187525e-1 7.602636028420e-1 4.436364817253e-1 5.084319993990e-1 1.729529409099e-1 5.086259898553e-1 4.701048712884e-2 3.298703097006e-2 1.821098506861e-3 3.423577858556e-2 4.753833204353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018981833658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946508010525e-1 5.087680319692e-1 4.631094449493e-1 7.600288305423e-1 4.482276698098e-1 5.058255745334e-1 1.812438350529e-1 4.918907232914e-1 5.008274364179e-2 3.535169807189e-2 4.910006348385e-3 2.881737738309e-2 4.607509701167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994299887166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726769524046e-1 5.209419260685e-1 4.370478766844e-1 7.518741525995e-1 4.539456928566e-1 5.121238161796e-1 1.819218650710e-1 4.983448939560e-1 4.756445948652e-2 3.592383398903e-2 2.892011507336e-3 3.181100977772e-2 4.723139658555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018189471269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959062298886e-1 5.072042841057e-1 4.562117272019e-1 7.486407167446e-1 4.767462540727e-1 5.052865134446e-1 1.934928563342e-1 4.728674778300e-1 4.752632861595e-2 3.208773120671e-2 7.529683694119e-3 2.843843823172e-2 4.625122989871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996498497508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999178007020e-1 5.809746704331e-1 3.996590982776e-1 5.944014917868e-1 3.914393067873e-1 5.097234445730e-1 2.946457183125e-1 5.444504770762e-1 5.740397627306e-2 6.017060232920e-2 5.788115766095e-2 5.696182864622e-2 4.886892465043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018964499646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929888137927e-1 5.126252864458e-1 4.687392961557e-1 7.543926628655e-1 4.718750097962e-1 4.954447946728e-1 1.847547041485e-1 4.759728930203e-1 4.809971096100e-2 3.340568727270e-2 7.101776864952e-3 2.695959460557e-2 4.660426904375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976555187086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847645578815e-1 5.931092217443e-1 4.104414423174e-1 5.533956114052e-1 3.863279557276e-1 5.150688204144e-1 2.961148764608e-1 5.573400364227e-1 5.257564116709e-2 4.944969307933e-2 6.726308261329e-2 6.405547164598e-2 4.664877620677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986573812141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937953638824e-1 5.871477385405e-1 3.889894375670e-1 5.966156925513e-1 3.873531665036e-1 5.230365379860e-1 2.867909904193e-1 5.450417762998e-1 5.825225774105e-2 6.127129185898e-2 5.519419515195e-2 5.428267657545e-2 4.880268706333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018735855635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948301090556e-1 5.074881685187e-1 4.522385309240e-1 7.544800452659e-1 4.822220011084e-1 5.094577777188e-1 1.901288421331e-1 4.667396372155e-1 4.787540511897e-2 3.324368146751e-2 7.129477257415e-3 2.733384222740e-2 4.556833762397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992492209379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822556110641e-1 5.167951502667e-1 4.482305610394e-1 7.591336086961e-1 4.391428951994e-1 5.031309624206e-1 1.723133944939e-1 5.104734417813e-1 4.727894649068e-2 3.169948308888e-2 2.011851933285e-3 3.261147229743e-2 4.741483060703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990922515020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777599152037e-1 5.190327729127e-1 4.375983909449e-1 7.489947381509e-1 4.464970870443e-1 5.086593315648e-1 1.819072104103e-1 5.062726383244e-1 4.615746755641e-2 3.291492286420e-2 2.808855798324e-3 3.356674030791e-2 4.875244393733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994757760628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773327132675e-1 5.202216656819e-1 4.410025701123e-1 7.477122913695e-1 4.507533693606e-1 5.054087170656e-1 1.807406660570e-1 5.066447528562e-1 4.588138322302e-2 3.313202409976e-2 3.113815998739e-3 3.388260664713e-2 4.893118488887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994098427982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764976929951e-1 5.192281098073e-1 4.497419928280e-1 7.528437685845e-1 4.352874607906e-1 5.074786685796e-1 1.789131453173e-1 5.092219903345e-1 4.828153617346e-2 3.317076049117e-2 2.798638198757e-3 3.378478874105e-2 4.684987514105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993930401989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814419064899e-1 5.169045591865e-1 4.452847448942e-1 7.590592278695e-1 4.449117930033e-1 5.028559085649e-1 1.730856636299e-1 5.085140614760e-1 4.666917766280e-2 3.269278491103e-2 2.018400730500e-3 3.266497712966e-2 4.782719644124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995825490244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797374538846e-1 5.178829310515e-1 4.429903711699e-1 7.579706338380e-1 4.449839371004e-1 5.102620598717e-1 1.742560607588e-1 5.063039780376e-1 4.750117106242e-2 3.248791478767e-2 1.751660999712e-3 3.236281219909e-2 4.733450548239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994665922267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773270185304e-1 5.187504016867e-1 4.479374333310e-1 7.536609693105e-1 4.444636677507e-1 5.042567848254e-1 1.803381829930e-1 5.039239491846e-1 4.798990224834e-2 3.276605971845e-2 2.913759525247e-3 3.362296752293e-2 4.671482563984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018495622705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972864949755e-1 5.079249605067e-1 4.805765368103e-1 7.467126635101e-1 4.465640407427e-1 4.675557549280e-1 1.909636891825e-1 5.178978128748e-1 4.577831282364e-2 2.492124896943e-2 6.941711661305e-3 3.685070217279e-2 4.852169354758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995470267377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794670282273e-1 5.184138955661e-1 4.451987997994e-1 7.573463973537e-1 4.493362350423e-1 5.051225320619e-1 1.756142634914e-1 5.010677390749e-1 4.802018505223e-2 3.332723545679e-2 2.470512095457e-3 3.356348120363e-2 4.652196295185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995436734209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793395728740e-1 5.176428513459e-1 4.487490288936e-1 7.574077834676e-1 4.422074641391e-1 5.036556862524e-1 1.771316304104e-1 5.050858330408e-1 4.804917182324e-2 3.378443845543e-2 2.612586065653e-3 3.304823762079e-2 4.672244981970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019007386332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971819182056e-1 5.080877036398e-1 4.490935913468e-1 7.575848666854e-1 4.757601009160e-1 5.033198237747e-1 1.848172396213e-1 4.808675193090e-1 4.750573584457e-2 3.302294629762e-2 5.710784437041e-3 2.881292801573e-2 4.724222823889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988729975509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952284429493e-1 5.860554023226e-1 3.848615947711e-1 5.903139563750e-1 4.014276515680e-1 5.448095267443e-1 2.888034805634e-1 5.145759118737e-1 5.024696880158e-2 6.238448472595e-2 5.741988020058e-2 5.739187922992e-2 5.521079538392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996943199937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744535620802e-1 5.203807060876e-1 4.485509906226e-1 7.573302603430e-1 4.407092057997e-1 5.008396639753e-1 1.797796301073e-1 5.082394519926e-1 4.771056698497e-2 3.430459998935e-2 2.075488259721e-3 3.509395365358e-2 4.747512004142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008831177657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881794041282e-1 5.136107993689e-1 4.725857762128e-1 7.568016523692e-1 4.444573549139e-1 4.697106757416e-1 1.830391010403e-1 5.190785010040e-1 4.581554130300e-2 2.522848071386e-2 6.029137716911e-3 3.534000732470e-2 4.895474581928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974043688064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928038496908e-1 5.884916490599e-1 3.957090295772e-1 5.735123235047e-1 3.851045640426e-1 5.466192812825e-1 2.840387889844e-1 5.291335911608e-1 5.007777232528e-2 5.677476812667e-2 6.396580083337e-2 5.656426004671e-2 5.124800942908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036941674081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133329280773e-1 5.002944211938e-1 4.784083216480e-1 7.679791635547e-1 4.702112362704e-1 4.679916674106e-1 1.801422759982e-1 4.977157484631e-1 4.655255005675e-2 2.651325473959e-2 9.334949052369e-3 3.004727442312e-2 4.841788319320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023810054994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912268079104e-1 5.109112316400e-1 4.460518938003e-1 7.676073200358e-1 4.702832659407e-1 5.044663105835e-1 1.780434470671e-1 4.892901382635e-1 4.734187483420e-2 3.657019733988e-2 5.032469069955e-3 2.879952941202e-2 4.818556909646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002914325720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818305352196e-1 5.151324611306e-1 4.418145501155e-1 7.666853776724e-1 4.509027354572e-1 5.045066956621e-1 1.742305426728e-1 5.012289957912e-1 4.665575221083e-2 3.482122507424e-2 1.814391917134e-3 3.564470642953e-2 4.764635636668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000050719950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748778845332e-1 5.187155681156e-1 4.457812711412e-1 7.509516280449e-1 4.474227039987e-1 5.005007102596e-1 1.854789386748e-1 5.075670878710e-1 4.693856681273e-2 3.479905208053e-2 2.615120099345e-3 3.639023338345e-2 4.801195493457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992903494648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750981704587e-1 5.208288245075e-1 4.444895234367e-1 7.483658699160e-1 4.397496056027e-1 5.108181646713e-1 1.813814186278e-1 5.055494762355e-1 4.907459370798e-2 3.376154669440e-2 2.398281097809e-3 3.486482155189e-2 4.652319813945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979709177013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902657420150e-1 5.862819798935e-1 3.856820315025e-1 5.870192907166e-1 3.949399259641e-1 5.486715739746e-1 2.884116479192e-1 5.199380670168e-1 5.036245963867e-2 6.026804863405e-2 5.921110482129e-2 5.500390371823e-2 5.365340119837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986701114713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890867408576e-1 5.870655229143e-1 3.895737139382e-1 5.790381009181e-1 3.897553505922e-1 5.470623566213e-1 2.960865455349e-1 5.233352069773e-1 5.050926646046e-2 6.075569196897e-2 6.485779849752e-2 5.684484545109e-2 5.272997398100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014070577197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910651677122e-1 5.120112106669e-1 4.703525734769e-1 7.591585598991e-1 4.436153271126e-1 4.731257619118e-1 1.824713009768e-1 5.209952845904e-1 4.657578082005e-2 2.538010464413e-2 5.386066794989e-3 3.524223834817e-2 4.869120024297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995968589273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779797141120e-1 5.185633106549e-1 4.445073739248e-1 7.557199259644e-1 4.473606153165e-1 5.069467501468e-1 1.772747515166e-1 5.034936320519e-1 4.807737776866e-2 3.346544873067e-2 2.324447522539e-3 3.363607364136e-2 4.661916792221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997949202863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799972132070e-1 5.181621550694e-1 4.437081483829e-1 7.601883969358e-1 4.443118873473e-1 5.060968873145e-1 1.742859684829e-1 5.078253567536e-1 4.712058243126e-2 3.285350454127e-2 1.813533124622e-3 3.348082974922e-2 4.810473952289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012397659564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930745012985e-1 5.097293711152e-1 4.414344345874e-1 7.566925201303e-1 4.735589014661e-1 5.121401357359e-1 1.835437934991e-1 4.809760437991e-1 4.784192068947e-2 3.350918457069e-2 5.488505880343e-3 2.756995337222e-2 4.683839341918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994504636406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770766145248e-1 5.198473824768e-1 4.484997267607e-1 7.530022959754e-1 4.406813554143e-1 5.081112858955e-1 1.765403152375e-1 5.060240766901e-1 4.845708170881e-2 3.362123974493e-2 2.457319091600e-3 3.351703614059e-2 4.666890674479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993090590370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803528742364e-1 5.184896105143e-1 4.410208735200e-1 7.520625878821e-1 4.488264030468e-1 5.045178744933e-1 1.776968719188e-1 5.064235074533e-1 4.584637163544e-2 3.316643510082e-2 2.788266269225e-3 3.301622638055e-2 4.888268791891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977831361181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898991730627e-1 5.874536679243e-1 4.141994506657e-1 5.682941786033e-1 3.886076147254e-1 5.025023158547e-1 2.908645432495e-1 5.580055528772e-1 5.270819451260e-2 4.914042659764e-2 6.650576203442e-2 6.247030900671e-2 4.718017206690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015399954266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945260176398e-1 5.100769480411e-1 4.593236867099e-1 7.531169312943e-1 4.602961883040e-1 5.042026279648e-1 1.851514165818e-1 4.869760577007e-1 4.769224087876e-2 3.238287939529e-2 6.380253547967e-3 2.841141226629e-2 4.686329394073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997689501440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757576547454e-1 5.193017167580e-1 4.424150653498e-1 7.589630260285e-1 4.415869841706e-1 5.089286958192e-1 1.759920432920e-1 5.104988262845e-1 4.751228979546e-2 3.469970542312e-2 1.660420472189e-3 3.269356332674e-2 4.767950997482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001081786746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795236787519e-1 5.164790279922e-1 4.481349129161e-1 7.644780865129e-1 4.407086536254e-1 5.071429547895e-1 1.749026389340e-1 5.048103715474e-1 4.836165505220e-2 3.573909634474e-2 1.772837919709e-3 3.276633729591e-2 4.626153506422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994951097483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744537789638e-1 5.203241002370e-1 4.373008334685e-1 7.520021213688e-1 4.498406798944e-1 5.140605252930e-1 1.794267508605e-1 5.011260694318e-1 4.776134226174e-2 3.623449461540e-2 2.410726929895e-3 3.278392358749e-2 4.722575057043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018598829076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962591206737e-1 5.067710411649e-1 4.636697748966e-1 7.668877747222e-1 4.525656709340e-1 5.043317490732e-1 1.795699784630e-1 4.856165192073e-1 4.961019630990e-2 3.382058680050e-2 5.520519820955e-3 2.884089596038e-2 4.513500104920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002495016387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808065128584e-1 5.168070299096e-1 4.510263828565e-1 7.602922554734e-1 4.394692271068e-1 5.090400495926e-1 1.740588759221e-1 5.044478742972e-1 4.936347638570e-2 3.679499568106e-2 1.838399873396e-3 3.310251379259e-2 4.544742263758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999726131183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745252843850e-1 5.198615083954e-1 4.439313177714e-1 7.619422545922e-1 4.471298736988e-1 5.053661569983e-1 1.747133653567e-1 5.074256462362e-1 4.726767062755e-2 3.553261544722e-2 1.712024478783e-3 3.256726868235e-2 4.775114451341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012906302770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912240364595e-1 5.112192834207e-1 4.417251607029e-1 7.453284987131e-1 4.745477966614e-1 5.135041574623e-1 1.897162291170e-1 4.828422361013e-1 4.773033760764e-2 3.387326657416e-2 6.527430845902e-3 2.765300139517e-2 4.701486770861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997340909671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790931933991e-1 5.177820032269e-1 4.382364656228e-1 7.596650390379e-1 4.426626267553e-1 5.104434002758e-1 1.755839114305e-1 5.098149828907e-1 4.705254563226e-2 3.330317878118e-2 1.775692755550e-3 3.367945007401e-2 4.824841978935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995620005593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777016636231e-1 5.193981914913e-1 4.412087967337e-1 7.542159854028e-1 4.446806943473e-1 5.088886746276e-1 1.741807832115e-1 5.108864947049e-1 4.719558286914e-2 3.364461622821e-2 1.756822876397e-3 3.387673910748e-2 4.798496036923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998520596390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789090437246e-1 5.176107570345e-1 4.424610591821e-1 7.594672288775e-1 4.403235935861e-1 5.086012637644e-1 1.773487860796e-1 5.098736801233e-1 4.791173083635e-2 3.299627330349e-2 2.107290196107e-3 3.386041163560e-2 4.704947804588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989373360658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907592111676e-1 5.857121648439e-1 4.050580138890e-1 5.826475722326e-1 3.900525242447e-1 5.361432882246e-1 2.963772687412e-1 5.199584334972e-1 5.100068200699e-2 5.883212401624e-2 6.146258138994e-2 5.883066103280e-2 5.253883537145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976290838874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861708248324e-1 5.882648640760e-1 3.824660625345e-1 5.781626908847e-1 3.981743805105e-1 5.501719597847e-1 2.920610660348e-1 5.222677146140e-1 4.860927652140e-2 6.188099892651e-2 6.244914159385e-2 5.192564004292e-2 5.368621851794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017384298616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958811786021e-1 5.069963331852e-1 4.612473255567e-1 7.645888147517e-1 4.493201795299e-1 4.800740514614e-1 1.811837797377e-1 5.167769886409e-1 4.648110875242e-2 2.668618576885e-2 4.761043005031e-3 3.449960801207e-2 4.888770161231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993570459235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725664840353e-1 5.210049044321e-1 4.458278109927e-1 7.504232495341e-1 4.351119036289e-1 5.094100523221e-1 1.807849181261e-1 5.116612226092e-1 4.913218140576e-2 3.399998208647e-2 2.267943933968e-3 3.449723144922e-2 4.688257467933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023392215349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950500543852e-1 5.092181783027e-1 4.620188139276e-1 7.651524362439e-1 4.549359583103e-1 4.808699843298e-1 1.766422797676e-1 5.146005160022e-1 4.626822425366e-2 2.706200196460e-2 3.325217619970e-3 3.766639218754e-2 5.058215805419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017085755240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965080626664e-1 5.082859017040e-1 4.402211596434e-1 7.617894534628e-1 4.692329682818e-1 5.154666058844e-1 1.798685373410e-1 4.830025173541e-1 4.923964054035e-2 3.379911075335e-2 4.054790507847e-3 2.862789774797e-2 4.698910935248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993204186705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778880861827e-1 5.194425170191e-1 4.485525187380e-1 7.534618398380e-1 4.388188047708e-1 5.067669958382e-1 1.768182110701e-1 5.070109647683e-1 4.842213300956e-2 3.409480887415e-2 2.391907286189e-3 3.331807780836e-2 4.621732150183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998191540421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777235944671e-1 5.183035143681e-1 4.406796273755e-1 7.611995926976e-1 4.456318834749e-1 5.106667472749e-1 1.742378868039e-1 5.064282604297e-1 4.833893247532e-2 3.331929527546e-2 2.201216712073e-3 3.190837163232e-2 4.755261743382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982120843705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889881313277e-1 5.856981649258e-1 4.052077441941e-1 5.781036951003e-1 3.868812247960e-1 5.331881795785e-1 2.996962359985e-1 5.210707792318e-1 5.103877879691e-2 5.902393592387e-2 6.152525415288e-2 5.887992134040e-2 5.281879833786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014563020812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932388237491e-1 5.094008724346e-1 4.496813844492e-1 7.530716795238e-1 4.646480611947e-1 5.064807895420e-1 1.859680474818e-1 4.884200601528e-1 4.809944437314e-2 3.358193398365e-2 5.139519732766e-3 2.930782804693e-2 4.752457614729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989175238168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745327781843e-1 5.215200046349e-1 4.412984238703e-1 7.481700280044e-1 4.414308708810e-1 5.104054110232e-1 1.790135604326e-1 5.088262575978e-1 4.801907488362e-2 3.325227138497e-2 2.440697447831e-3 3.313737793143e-2 4.712848189138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992576946622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780551354280e-1 5.181271175389e-1 4.525576903030e-1 7.536665889995e-1 4.355117560453e-1 4.998458399882e-1 1.808822981000e-1 5.115661494265e-1 4.766391988617e-2 3.182059633512e-2 3.102817105172e-3 3.321109713513e-2 4.656594033109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018198890874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947893892898e-1 5.092638812563e-1 4.440305021467e-1 7.530029946487e-1 4.819244773294e-1 5.094745135765e-1 1.873541877464e-1 4.766217426554e-1 4.742656340659e-2 3.342160909373e-2 6.746046208909e-3 2.719528516683e-2 4.694769834920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978816187255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854851747298e-1 5.876902827386e-1 3.858119920004e-1 5.711546635371e-1 4.030906709560e-1 5.470997845921e-1 2.996808703047e-1 5.175542418885e-1 4.882461402356e-2 6.212259844044e-2 6.442317665381e-2 5.304236689430e-2 5.283575049542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016322607442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932120453990e-1 5.096615118532e-1 4.631485875841e-1 7.577811681675e-1 4.474271161932e-1 4.819200379473e-1 1.817548721475e-1 5.187125194129e-1 4.678150685532e-2 2.657590785166e-2 5.055071749629e-3 3.568716978281e-2 4.860509249779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999003615474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763108540336e-1 5.192432165896e-1 4.414865769526e-1 7.576984755951e-1 4.420552975578e-1 5.100777863015e-1 1.796240785747e-1 5.059850503626e-1 4.838348732184e-2 3.408981085072e-2 2.296038766553e-3 3.467888539647e-2 4.707405717116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995172806820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775063910312e-1 5.190766474214e-1 4.447937341054e-1 7.583278218008e-1 4.444037662435e-1 5.075741259464e-1 1.738167313191e-1 5.078979684049e-1 4.741182895895e-2 3.199775273745e-2 1.933583116581e-3 3.293473292879e-2 4.749772280577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997505245778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797108010231e-1 5.175969923766e-1 4.445723868873e-1 7.543805076207e-1 4.418869756367e-1 5.051813866272e-1 1.793745746054e-1 5.106530156635e-1 4.700230559458e-2 3.264802364586e-2 2.586074312920e-3 3.386018567476e-2 4.805201610902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999656815201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815365193191e-1 5.164688902636e-1 4.565675634546e-1 7.578275709301e-1 4.417422581750e-1 4.948721704098e-1 1.765177342692e-1 5.087025074701e-1 4.712394845961e-2 3.266376811979e-2 3.025114666066e-3 3.543122633817e-2 4.717754332517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018413527726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962955480309e-1 5.075268725461e-1 4.709342561237e-1 7.600918508520e-1 4.453886422740e-1 4.741800728992e-1 1.814743053553e-1 5.205909342515e-1 4.593936247755e-2 2.615554156312e-2 5.101017346088e-3 3.579625670085e-2 4.893886730539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995179365950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778022125570e-1 5.191745991182e-1 4.381845953733e-1 7.507275874332e-1 4.479647196281e-1 5.068207839746e-1 1.792775891733e-1 5.096642945799e-1 4.627188688849e-2 3.304690949516e-2 2.624861560791e-3 3.453806124380e-2 4.908126492457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994329930025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777215557459e-1 5.185951923973e-1 4.449582348950e-1 7.571044764263e-1 4.381480603208e-1 5.093312448869e-1 1.744146677820e-1 5.116177250815e-1 4.802609213834e-2 3.231771546736e-2 1.946202797977e-3 3.311282028778e-2 4.703594179801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998183134858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792400986868e-1 5.170945461148e-1 4.499181869927e-1 7.576056520825e-1 4.427329446532e-1 5.043297359482e-1 1.769605355822e-1 5.062786071150e-1 4.780861757357e-2 3.242418224561e-2 2.448806734830e-3 3.467177442120e-2 4.666944670678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996874270356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791047210996e-1 5.181275633860e-1 4.393966658860e-1 7.603816374016e-1 4.430848814006e-1 5.109652261640e-1 1.730836328600e-1 5.097230487020e-1 4.771765260380e-2 3.305203541122e-2 1.827483345483e-3 3.294768500727e-2 4.746203708817e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996198615828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213537600312e0 4.020166525196e-1 1.175284018616e0 1.132117238775e0 1.877380977542e0 1.422286468913e-1 7.635238542416e-2 -7.041416963054e-2 5.125812966623e-3 1.707620706245e-2 1.241215778402e-2 9.676210571396e-3 3.404876994056e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984759198696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201107628239e0 4.084672213656e-1 1.694421081975e0 1.131967621087e0 1.342520744979e0 -1.241350429686e-2 7.544198496361e-2 9.566352525590e-2 3.953557697502e-3 1.132339475858e-2 1.267522550720e-2 1.499968430197e-2 4.631032862836e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979692741620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197882241213e0 4.106675971664e-1 1.698066387769e0 1.127021460469e0 1.336859904256e0 -1.166905470410e-2 7.562876199311e-2 9.758892197487e-2 3.883363416074e-3 1.137355961228e-2 1.280640266490e-2 1.511946562783e-2 4.463730161597e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010828703024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241478687284e0 3.864934833465e-1 1.201822646164e0 1.133142403820e0 1.877060583440e0 1.253173969775e-1 7.315211573247e-2 -7.392590681797e-2 5.177039726607e-3 1.674605524420e-2 1.159145846116e-2 9.445098671475e-3 3.327640973891e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998477419519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233592724720e0 3.907305202336e-1 1.692984577170e0 1.135877998640e0 1.354714312834e0 -1.498861386867e-2 7.406133247781e-2 8.460034908836e-2 4.001443452242e-3 1.104651661072e-2 1.250908398131e-2 1.458911614857e-2 4.758058030885e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985399649278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202459394070e0 4.071973739059e-1 1.693878097065e0 1.126210561849e0 1.344683443432e0 -1.086190616867e-2 7.710040474372e-2 9.667947989617e-2 4.144302943553e-3 1.128874585486e-2 1.295360559409e-2 1.489722284653e-2 4.768923246289e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984464075889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214037602200e0 4.023798065547e-1 1.162590855750e0 1.134698269236e0 1.863589941541e0 1.448521743362e-1 7.854230395381e-2 -6.364104609086e-2 4.935953741932e-3 1.690598807111e-2 1.258034006375e-2 9.324404441253e-3 3.667482090309e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998372467460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227266026108e0 3.959567507906e-1 1.663451422543e0 1.122449385539e0 1.398936447537e0 -7.478908359015e-3 7.627829918416e-2 7.367800456842e-2 3.752261359793e-3 1.142881848269e-2 1.227395776985e-2 1.545742929403e-2 4.922572642285e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961992503482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179851218455e0 4.209367400430e-1 1.151694990211e0 1.106630069820e0 1.842295905801e0 1.747704324431e-1 8.475576690097e-2 -4.942427735761e-2 5.313665984980e-3 1.716703325498e-2 1.445507100369e-2 9.505250251862e-3 4.040636669769e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996114455163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227807401475e0 3.956276734032e-1 1.670297971313e0 1.117919105792e0 1.390867359753e0 -8.857547742967e-3 7.857778874927e-2 7.600211883813e-2 3.929374234253e-3 1.141071309393e-2 1.211512818349e-2 1.552263400302e-2 4.894734068678e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971816125747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192169997790e0 4.149430566521e-1 1.677422484925e0 1.112290155673e0 1.354845238707e0 -3.331262112591e-3 8.083066453845e-2 9.424706982066e-2 3.886751869152e-3 1.156033587432e-2 1.291413763965e-2 1.537124010990e-2 4.666254259595e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980077619787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196281076641e0 4.113577148355e-1 1.696766487053e0 1.113544032075e0 1.345706484532e0 -1.013191811150e-2 7.868435484168e-2 9.965610112485e-2 4.036471806311e-3 1.136828454073e-2 1.307997279662e-2 1.499795911817e-2 4.730598534299e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973437364020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196232489154e0 4.118804647429e-1 1.687660057529e0 1.109677460736e0 1.341555803428e0 -7.112297843924e-3 8.081401998699e-2 1.038906544183e-1 4.225254986211e-3 1.139113733346e-2 1.318100363973e-2 1.512473061738e-2 4.916585291622e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967256514033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188952236370e0 4.166095921701e-1 1.682095080777e0 1.108452142478e0 1.332871786883e0 -1.740688668022e-3 8.328214632257e-2 1.075202243352e-1 4.122775832861e-3 1.145737454480e-2 1.347367367432e-2 1.524242673831e-2 4.917742576358e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004109209618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.242851197884e0 3.863067119954e-1 1.698309710430e0 1.135845686315e0 1.360736007376e0 -1.759819153660e-2 7.220252872466e-2 7.926123012849e-2 3.825740822463e-3 1.094693531253e-2 1.227087102079e-2 1.448700879879e-2 4.663772347136e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990022103404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220646533699e0 3.979533932460e-1 1.178313953952e0 1.125057497301e0 1.860964999257e0 1.461129483527e-1 7.688603083875e-2 -6.350122733502e-2 5.170317985473e-3 1.655901866471e-2 1.285358545581e-2 9.224994554016e-3 3.780057433359e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.128237125730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.399995835041e0 2.874250032583e-1 1.442797488931e0 1.153254884662e0 1.905718739432e0 -9.873754234191e-3 3.522859979499e-2 -1.219509241108e-1 2.804227413648e-3 1.313609536407e-2 1.039128964754e-2 7.600640668421e-3 1.708999862300e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969299245919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185867273954e0 4.173292794501e-1 1.685710391618e0 1.112615841242e0 1.336382912128e0 -4.278514968148e-3 8.180864990871e-2 1.050462752442e-1 4.185574698112e-3 1.153335666078e-2 1.312592620903e-2 1.520005264986e-2 4.772227124863e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.899882632396e-2" y3="-1.867023859164e-2" z3="6.886503080039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.184826623662e0" y3="6.882821022517e-1" z3="3.629426198928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170466508412e0" y3="2.129189857662e0" z3="-2.137240288589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.728938776598e-2" y3="2.889371490908e0" z3="8.791443034169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513434314882e0" y3="-6.694398221718e-3" z3="1.234978983808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271879781933e0" y3="6.948341277282e-1" z3="-1.610537410008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272901821943e0" y3="2.185195931243e0" z3="-9.381295819031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509399967074e0" y3="2.864552036323e0" z3="2.255178900595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949074898587e0" y3="1.170850093129e-3" z3="1.354458748641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709848220549e0" y3="7.108584385903e-1" z3="1.155357225502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682523778110e0" y3="2.133002425260e0" z3="1.433220989671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906301374714e0" y3="2.868665189501e0" z3="-7.847508151338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370263306483e0" y3="-2.816279744213e-2" z3="4.520856484089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179181587108e0" y3="6.738005794134e-1" z3="3.301060865645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.201452400019e0" y3="2.116902276895e0" z3="-2.028919092935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410707227923e0" y3="2.847391707876e0" z3="1.242493896662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874468083997e0" y3="-1.837973033759e-2" z3="1.241935250700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632300964415e0" y3="6.924133333153e-1" z3="-2.273052215032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628021100589e0" y3="2.134853384495e0" z3="1.018137826066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851932279731e0" y3="2.836847942251e0" z3="3.177117052960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230362452966e1" y3="-1.809627607401e-2" z3="2.510212849396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106342378524e1" y3="6.871752889918e-1" z3="2.420003545906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106290483309e1" y3="2.131838209187e0" z3="3.010847135006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226514194503e1" y3="2.854926951577e0" z3="2.535393958841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472118885675e1" y3="9.507151483149e-3" z3="2.447150439146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351844672725e1" y3="6.862787810369e-1" z3="1.452176873446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348858580090e1" y3="2.134390422910e0" z3="-7.166646862700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475846383448e1" y3="2.889121426343e0" z3="-6.297752546892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724793020333e1" y3="-3.654911419490e-3" z3="-2.298345901868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594813785582e1" y3="7.483942580287e-1" z3="-2.430436994926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599695243609e1" y3="2.158887492209e0" z3="8.971342254218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718903307014e1" y3="2.837212077147e0" z3="1.836480419343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969913103508e1" y3="2.308876607151e-2" z3="1.052084777507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846854781207e1" y3="7.426157441043e-1" z3="5.677266360839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842055762803e1" y3="2.116756105094e0" z3="1.189611337853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964182001430e1" y3="2.867189986377e0" z3="-1.174499391404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.047355338707e-2" y3="4.255946628423e0" z3="2.337709858208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234064977144e0" y3="4.971064825931e0" z3="2.245975972092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224902041768e0" y3="6.395599278659e0" z3="2.785001714374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.881649421933e-4" y3="7.102215419227e0" z3="2.984428871941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494171871138e0" y3="4.276579484873e0" z3="3.425312371797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253546729978e0" y3="4.983226957497e0" z3="3.248482045229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236628532437e0" y3="6.379634602931e0" z3="3.259874636468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469308217922e0" y3="7.112673124342e0" z3="3.060004885178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938662031651e0" y3="4.285267137852e0" z3="2.448786138593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720295597722e0" y3="4.982284416084e0" z3="3.699371244177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725886144628e0" y3="6.401996136978e0" z3="2.996926358403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930856596527e0" y3="7.074317837017e0" z3="1.035260203583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394987311273e0" y3="4.236565115771e0" z3="2.405423312092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160428923045e0" y3="4.958848015493e0" z3="2.441213026311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168488051776e0" y3="6.383656655617e0" z3="1.838745922690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392438868997e0" y3="7.060945182496e0" z3="9.453321206273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843138902215e0" y3="4.249112035219e0" z3="3.760386597150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617803107184e0" y3="4.953225478552e0" z3="3.359112935647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612927607474e0" y3="6.363552358360e0" z3="2.383337300596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849689438854e0" y3="7.055788462725e0" z3="1.741230490371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228572032496e1" y3="4.256075757421e0" z3="3.203448476713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106623624545e1" y3="4.961503401982e0" z3="3.894379590062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105468960260e1" y3="6.380549057485e0" z3="3.131228702368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229512881194e1" y3="7.112678662301e0" z3="2.948118015894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475128361899e1" y3="4.311786256093e0" z3="2.272627477358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353094688423e1" y3="4.988619364285e0" z3="3.084362757516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352939829368e1" y3="6.395821586623e0" z3="3.724741019346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475789672667e1" y3="7.102505086843e0" z3="3.518662984428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721388415886e1" y3="4.276025207449e0" z3="1.885156401515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597815070287e1" y3="4.995954012704e0" z3="2.197033460696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596299460124e1" y3="6.394958828759e0" z3="2.432196664408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716755816934e1" y3="7.130575829816e0" z3="-8.153391860057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966704355712e1" y3="4.289027284674e0" z3="1.720297933380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842535184856e1" y3="4.955900554122e0" z3="1.615997199587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846096938012e1" y3="6.383043906611e0" z3="-1.137057800476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968846262312e1" y3="7.109542493605e0" z3="1.473374220191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.270763800504e-2" y3="8.497454824164e0" z3="1.683536736071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229462160380e0" y3="9.225264254185e0" z3="1.871757976498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225612694723e0" y3="1.065682404326e1" z3="1.834628414111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.501412900035e-2" y3="1.138082220264e1" z3="9.389441414472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446513786042e0" y3="8.484699786180e0" z3="1.935326561888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212840873465e0" y3="9.187333348968e0" z3="-8.280059286308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239988950705e0" y3="1.066975900763e1" z3="-1.496499994355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497838319465e0" y3="1.136028265581e1" z3="1.821159479901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907251805923e0" y3="8.482586152814e0" z3="-2.912407979588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647536294329e0" y3="9.228129845076e0" z3="-1.506200916157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698420450109e0" y3="1.066238736313e1" z3="1.445080403987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927058143554e0" y3="1.135065573156e1" z3="2.704443039414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422515944437e0" y3="8.494172765627e0" z3="-1.845211745440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164586452774e0" y3="9.263066636975e0" z3="-3.011513962175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162884445076e0" y3="1.066476115895e1" z3="1.180288361886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375739087130e0" y3="1.133515785812e1" z3="2.527148521523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841106006462e0" y3="8.478505840591e0" z3="-1.701534790947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632184828283e0" y3="9.242239786965e0" z3="6.882045641862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621002483092e0" y3="1.061191679186e1" z3="1.844013462668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862579467783e0" y3="1.133197319472e1" z3="2.443414104436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231541662866e1" y3="8.470173077260e0" z3="6.980664677780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111694029534e1" y3="9.225485251146e0" z3="-2.464738967982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108711554488e1" y3="1.066188981080e1" z3="7.485756253660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228542855023e1" y3="1.136303150492e1" z3="1.604982894477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478587638382e1" y3="8.511450277239e0" z3="1.779244396484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355256123953e1" y3="9.157592581445e0" z3="-1.653718514675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352980638841e1" y3="1.069550555575e1" z3="-1.973495774940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477769429772e1" y3="1.138543248576e1" z3="4.474443682198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721025505503e1" y3="8.553795222913e0" z3="1.721103154373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598087901507e1" y3="9.239913481161e0" z3="1.517840077660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598501832640e1" y3="1.066717620177e1" z3="6.186614727772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722736630960e1" y3="1.133390775541e1" z3="1.383814177053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966457075972e1" y3="8.509684602818e0" z3="1.874514623172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842868436413e1" y3="9.222698637573e0" z3="2.053144760409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843420986081e1" y3="1.064678077336e1" z3="2.445741527519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967685329462e1" y3="1.136338041460e1" z3="2.505411694078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.925622249308e-3" y3="1.275895911425e1" z3="8.918564542452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201966581644e0" y3="1.349903524410e1" z3="2.119702066791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222915394387e0" y3="1.490008078111e1" z3="8.125338282939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.746455554891e-3" y3="1.559967332455e1" z3="-3.298730688975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500750072051e0" y3="1.275518082833e1" z3="2.579021763489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271106205343e0" y3="1.343323922495e1" z3="-1.344175127242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286556112308e0" y3="1.489106321550e1" z3="-2.868304856976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491542743934e0" y3="1.561727272648e1" z3="9.831007446107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921647963862e0" y3="1.276670937761e1" z3="3.961024542985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700512283056e0" y3="1.347436569448e1" z3="3.380032024286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688610586204e0" y3="1.490678214298e1" z3="2.655893713454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922717154144e0" y3="1.560378697367e1" z3="2.673065766365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386932998941e0" y3="1.275969264065e1" z3="3.756806214594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160309986736e0" y3="1.347076496964e1" z3="3.998316780713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163857023901e0" y3="1.488480664667e1" z3="3.107498799428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382463292692e0" y3="1.556287730266e1" z3="1.631442022653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858784512822e0" y3="1.274573761371e1" z3="3.160039335957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610611284509e0" y3="1.346744086404e1" z3="3.242226202563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586166403238e0" y3="1.486448496200e1" z3="1.927919552197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817393090811e0" y3="1.559247689348e1" z3="-1.374357280364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230533826803e1" y3="1.275937601841e1" z3="3.384600131809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107722445285e1" y3="1.343769444132e1" z3="3.021703309672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109855383974e1" y3="1.485177571714e1" z3="-5.301989567452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234230554306e1" y3="1.558298364661e1" z3="7.918046764143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473472178682e1" y3="1.278491984075e1" z3="1.941608731016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353702322167e1" y3="1.348114090133e1" z3="3.035379384109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353000819953e1" y3="1.491178191468e1" z3="2.328839714533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477932479491e1" y3="1.562984183852e1" z3="2.359437098273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725347789261e1" y3="1.276931743702e1" z3="-7.880688300424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596121207942e1" y3="1.352145486272e1" z3="-7.096023749011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600191570435e1" y3="1.494041732074e1" z3="2.388649753493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722023605103e1" y3="1.562510436719e1" z3="2.865194576937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968184670136e1" y3="1.278717641512e1" z3="2.881241909103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847448253786e1" y3="1.350147455969e1" z3="2.232540836567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846061388336e1" y3="1.489926970277e1" z3="2.703691275974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968907352131e1" y3="1.560895498051e1" z3="2.066303264120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.316826451481e-3" y3="1.707680798385e1" z3="-2.107101539042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234545286910e0" y3="1.775695680836e1" z3="1.405836494662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212923025702e0" y3="1.916520931298e1" z3="1.948657693963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535520111755e-2" y3="1.986155945147e1" z3="1.588528901005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475418612007e0" y3="1.702093936398e1" z3="1.485564123148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267407920790e0" y3="1.775941570542e1" z3="5.887521463919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267098953835e0" y3="1.914228449535e1" z3="1.658510850587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503430437885e0" y3="1.985608724545e1" z3="2.198091501839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906685456322e0" y3="1.699740905860e1" z3="1.649768691073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707161208896e0" y3="1.772134198707e1" z3="2.176392315880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714988937458e0" y3="1.914470484160e1" z3="2.137010644910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946974350431e0" y3="1.985497465197e1" z3="1.580494348632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405994980683e0" y3="1.697440706261e1" z3="-2.184403999439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118885810567e0" y3="1.771699465649e1" z3="-1.827131782823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158176930348e0" y3="1.915300505029e1" z3="4.442340174931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373265422715e0" y3="1.983864060050e1" z3="5.043970717390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846717424003e0" y3="1.704764026095e1" z3="3.112796736619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636291229513e0" y3="1.774181789699e1" z3="4.254626498792e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623980454192e0" y3="1.913525933064e1" z3="3.101275059586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853002405318e0" y3="1.983655670423e1" z3="1.169269720563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229730002268e1" y3="1.699120754460e1" z3="-2.783217977952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105862287118e1" y3="1.772851816681e1" z3="-1.208029493241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107833628836e1" y3="1.912891315179e1" z3="8.996230996613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231704768687e1" y3="1.984061872642e1" z3="1.299024208909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479851361706e1" y3="1.702251492097e1" z3="1.547548014477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358866089898e1" y3="1.773814380269e1" z3="-2.320066167201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354710542853e1" y3="1.917331183871e1" z3="1.647279066942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475625471294e1" y3="1.987050530512e1" z3="2.740957581834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722480809700e1" y3="1.704062338282e1" z3="3.049431426575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600204764106e1" y3="1.773923182591e1" z3="2.066701205435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600541074883e1" y3="1.915442674330e1" z3="5.009446325306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721668137745e1" y3="1.983491687353e1" z3="3.484612813709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968066442444e1" y3="1.704249068180e1" z3="2.095727197240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844956246904e1" y3="1.774850217917e1" z3="2.702597307466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845039075886e1" y3="1.915605228157e1" z3="1.843660791416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967829139359e1" y3="1.987872163999e1" z3="1.769287814285e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.031314294834e-2" y3="1.642039976308e1" z3="-1.521318750236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.694050802371e0" y3="1.727003769764e1" z3="-1.452048960049e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300111077995e1" y3="1.733217156527e1" z3="-1.503066882678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.423842952367e0" y3="1.405482023977e1" z3="-1.469288626308e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045930351150e1" y3="1.513638118017e1" z3="-1.364518909503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659416498252e1" y3="1.317955266548e1" z3="-1.322741175003e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.273411954937e0" y3="9.905920216323e0" z3="-1.380508617047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883648539874e0" y3="8.923612021134e0" z3="-1.503745242369e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351263945664e1" y3="9.912707324770e0" z3="-1.410047418992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.125028124096e0" y3="8.807793831026e0" z3="-1.475730028734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046162955870e1" y3="8.801031282287e0" z3="-1.462582675036e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778274573673e1" y3="6.750046092478e0" z3="-1.349916313948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.861463257632e0" y3="2.548967751323e0" z3="-1.409989545857e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504013497296e0" y3="2.559327943132e0" z3="-1.380794282202e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409678318298e1" y3="2.551394253505e0" z3="-1.342076245040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304035864361e0" y3="1.477815994670e0" z3="-1.387733680625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.675464176320e0" y3="1.279007415129e0" z3="-1.509794512017e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661578297849e1" y3="3.904101160359e-1" z3="-1.483271621475e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.019,-.0187,.0689;-1.1848,.6883,.0363;-1.1705,2.1292,-.2137;.0273,2.8894,.0879;2.5134,-.0067,.1235;1.2719,.6948,-.1611;1.2729,2.1852,-.0938;2.5094,2.8646,.2255;4.9491,.0012,.1354;3.7098,.7109,.1155;3.6825,2.133,.1433;4.9063,2.8687,-.0785;7.3703,-.0282,.0452;6.1792,.6738,.033;6.2015,2.1169,-.2029;7.4107,2.8474,.1242;9.8745,-.0184,.1242;8.6323,.6924,-.2273;8.628,2.1349,.1018;9.8519,2.8368,.3177;12.3036,-.0181,.251;11.0634,.6872,.242;11.0629,2.1318,.3011;12.2651,2.8549,.2535;14.7212,.0095,.0245;13.5184,.6863,.1452;13.4886,2.1344,-.0717;14.7585,2.8891,-.063;17.2479,-.0037,-.2298;15.9481,.7484,-.243;15.997,2.1589,.0897;17.189,2.8372,.1836;19.6991,.0231,.1052;18.4685,.7426,.0568;18.4206,2.1168,.119;19.6418,2.8672,-.1174;.0105,4.2559,.2338;-1.2341,4.9711,.2246;-1.2249,6.3956,.2785;-.0008,7.1022,.2984;2.4942,4.2766,.3425;1.2535,4.9832,.3248;1.2366,6.3796,.326;2.4693,7.1127,.306;4.9387,4.2853,.2449;3.7203,4.9823,.3699;3.7259,6.402,.2997;4.9309,7.0743,.1035;7.395,4.2366,.2405;6.1604,4.9588,.2441;6.1685,6.3837,.1839;7.3924,7.0609,.0945;9.8431,4.2491,.376;8.6178,4.9532,.3359;8.6129,6.3636,.2383;9.8497,7.0558,.1741;12.2857,4.2561,.3203;11.0662,4.9615,.3894;11.0547,6.3805,.3131;12.2951,7.1127,.2948;14.7513,4.3118,.2273;13.5309,4.9886,.3084;13.5294,6.3958,.3725;14.7579,7.1025,.3519;17.2139,4.276,.1885;15.9782,4.996,.2197;15.963,6.395,.2432;17.1676,7.1306,-.0815;19.667,4.289,.172;18.4254,4.9559,.1616;18.461,6.383,-.1137;19.6885,7.1095,.1473;-.0327,8.4975,.1684;-1.2295,9.2253,.1872;-1.2256,10.6568,.1835;-.015,11.3808,.0939;2.4465,8.4847,.1935;1.2128,9.1873,-.0828;1.24,10.6698,-.1496;2.4978,11.3603,.1821;4.9073,8.4826,-.2912;3.6475,9.2281,-.1506;3.6984,10.6624,.1445;4.9271,11.3507,.2704;7.4225,8.4942,-.1845;6.1646,9.2631,-.3012;6.1629,10.6648,.118;7.3757,11.3352,.2527;9.8411,8.4785,-.1702;8.6322,9.2422,.0688;8.621,10.6119,.1844;9.8626,11.332,.2443;12.3154,8.4702,.0698;11.1169,9.2255,-.2465;11.0871,10.6619,.0749;12.2854,11.363,.1605;14.7859,8.5115,.1779;13.5526,9.1576,-.1654;13.5298,10.6955,-.1973;14.7777,11.3854,.0447;17.2103,8.5538,.1721;15.9809,9.2399,.1518;15.985,10.6672,.0619;17.2274,11.3339,.1384;19.6646,8.5097,.1875;18.4287,9.2227,.2053;18.4342,10.6468,.2446;19.6769,11.3634,.2505;-.0029,12.759,.0892;-1.202,13.499,.212;-1.2229,14.9001,.0813;-.0087,15.5997,-.3299;2.5008,12.7552,.2579;1.2711,13.4332,-.1344;1.2866,14.8911,-.2868;2.4915,15.6173,.0983;4.9216,12.7667,.3961;3.7005,13.4744,.338;3.6886,14.9068,.2656;4.9227,15.6038,.2673;7.3869,12.7597,.3757;6.1603,13.4708,.3998;6.1639,14.8848,.3107;7.3825,15.5629,.1631;9.8588,12.7457,.316;8.6106,13.4674,.3242;8.5862,14.8645,.1928;9.8174,15.5925,-.1374;12.3053,12.7594,.3385;11.0772,13.4377,.3022;11.0986,14.8518,-.053;12.3423,15.583,.0792;14.7347,12.7849,.1942;13.537,13.4811,.3035;13.53,14.9118,.2329;14.7793,15.6298,.2359;17.2535,12.7693,-.0788;15.9612,13.5215,-.071;16.0019,14.9404,.2389;17.2202,15.6251,.2865;19.6818,12.7872,.2881;18.4745,13.5015,.2233;18.4606,14.8993,.2704;19.6891,15.609,.2066;.0053,17.0768,-.2107;-1.2345,17.757,.1406;-1.2129,19.1652,.1949;.0254,19.8616,.1589;2.4754,17.0209,.1486;1.2674,17.7594,.0589;1.2671,19.1423,.1659;2.5034,19.8561,.2198;4.9067,16.9974,.165;3.7072,17.7213,.2176;3.715,19.1447,.2137;4.947,19.855,.158;7.406,16.9744,-.2184;6.1189,17.717,-.1827;6.1582,19.153,.0444;7.3733,19.8386,.0504;9.8467,17.0476,.0311;8.6363,17.7418,.0043;8.624,19.1353,.031;9.853,19.8366,.1169;12.2973,16.9912,-.2783;11.0586,17.7285,-.0121;11.0783,19.1289,.09;12.317,19.8406,.1299;14.7985,17.0225,.1548;13.5887,17.7381,-.232;13.5471,19.1733,.0165;14.7563,19.8705,.0274;17.2248,17.0406,.3049;16.002,17.7392,.2067;16.0054,19.1544,.0501;17.2167,19.8349,.0348;19.6807,17.0425,.2096;18.4496,17.7485,.2703;18.4504,19.1561,.1844;19.6783,19.8787,.1769;-.0903,16.4204,-1.5213;6.6941,17.27,-1.452;13.0011,17.3322,-1.5031;1.4238,14.0548,-1.4693;10.4593,15.1364,-1.3645;16.5942,13.1796,-1.3227;1.2734,9.9059,-1.3805;6.8836,8.9236,-1.5037;13.5126,9.9127,-1.41;4.125,8.8078,-1.4757;10.4616,8.801,-1.4626;17.7827,6.75,-1.3499;-1.8615,2.549,-1.41;5.504,2.5593,-1.3808;14.0968,2.5514,-1.3421;1.304,1.4778,-1.3877;8.6755,1.279,-1.5098;16.6158,.3904,-1.4833;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="79">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.899882632396e-2" y3="-1.867023859164e-2" z3="6.886503080039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.184826623662e0" y3="6.882821022517e-1" z3="3.629426198928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.170466508412e0" y3="2.129189857662e0" z3="-2.137240288589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.728938776598e-2" y3="2.889371490908e0" z3="8.791443034169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513434314882e0" y3="-6.694398221718e-3" z3="1.234978983808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271879781933e0" y3="6.948341277282e-1" z3="-1.610537410008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272901821943e0" y3="2.185195931243e0" z3="-9.381295819031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509399967074e0" y3="2.864552036323e0" z3="2.255178900595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949074898587e0" y3="1.170850093129e-3" z3="1.354458748641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709848220549e0" y3="7.108584385903e-1" z3="1.155357225502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682523778110e0" y3="2.133002425260e0" z3="1.433220989671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906301374714e0" y3="2.868665189501e0" z3="-7.847508151338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370263306483e0" y3="-2.816279744213e-2" z3="4.520856484089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179181587108e0" y3="6.738005794134e-1" z3="3.301060865645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.201452400019e0" y3="2.116902276895e0" z3="-2.028919092935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410707227923e0" y3="2.847391707876e0" z3="1.242493896662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874468083997e0" y3="-1.837973033759e-2" z3="1.241935250700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632300964415e0" y3="6.924133333153e-1" z3="-2.273052215032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628021100589e0" y3="2.134853384495e0" z3="1.018137826066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851932279731e0" y3="2.836847942251e0" z3="3.177117052960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230362452966e1" y3="-1.809627607401e-2" z3="2.510212849396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106342378524e1" y3="6.871752889918e-1" z3="2.420003545906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106290483309e1" y3="2.131838209187e0" z3="3.010847135006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226514194503e1" y3="2.854926951577e0" z3="2.535393958841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472118885675e1" y3="9.507151483149e-3" z3="2.447150439146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351844672725e1" y3="6.862787810369e-1" z3="1.452176873446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348858580090e1" y3="2.134390422910e0" z3="-7.166646862700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475846383448e1" y3="2.889121426343e0" z3="-6.297752546892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724793020333e1" y3="-3.654911419490e-3" z3="-2.298345901868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594813785582e1" y3="7.483942580287e-1" z3="-2.430436994926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599695243609e1" y3="2.158887492209e0" z3="8.971342254218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718903307014e1" y3="2.837212077147e0" z3="1.836480419343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969913103508e1" y3="2.308876607151e-2" z3="1.052084777507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846854781207e1" y3="7.426157441043e-1" z3="5.677266360839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842055762803e1" y3="2.116756105094e0" z3="1.189611337853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964182001430e1" y3="2.867189986377e0" z3="-1.174499391404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.047355338707e-2" y3="4.255946628423e0" z3="2.337709858208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234064977144e0" y3="4.971064825931e0" z3="2.245975972092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224902041768e0" y3="6.395599278659e0" z3="2.785001714374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.881649421933e-4" y3="7.102215419227e0" z3="2.984428871941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494171871138e0" y3="4.276579484873e0" z3="3.425312371797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253546729978e0" y3="4.983226957497e0" z3="3.248482045229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236628532437e0" y3="6.379634602931e0" z3="3.259874636468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469308217922e0" y3="7.112673124342e0" z3="3.060004885178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938662031651e0" y3="4.285267137852e0" z3="2.448786138593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720295597722e0" y3="4.982284416084e0" z3="3.699371244177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725886144628e0" y3="6.401996136978e0" z3="2.996926358403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930856596527e0" y3="7.074317837017e0" z3="1.035260203583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394987311273e0" y3="4.236565115771e0" z3="2.405423312092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160428923045e0" y3="4.958848015493e0" z3="2.441213026311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168488051776e0" y3="6.383656655617e0" z3="1.838745922690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392438868997e0" y3="7.060945182496e0" z3="9.453321206273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843138902215e0" y3="4.249112035219e0" z3="3.760386597150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617803107184e0" y3="4.953225478552e0" z3="3.359112935647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612927607474e0" y3="6.363552358360e0" z3="2.383337300596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849689438854e0" y3="7.055788462725e0" z3="1.741230490371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228572032496e1" y3="4.256075757421e0" z3="3.203448476713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106623624545e1" y3="4.961503401982e0" z3="3.894379590062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105468960260e1" y3="6.380549057485e0" z3="3.131228702368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229512881194e1" y3="7.112678662301e0" z3="2.948118015894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475128361899e1" y3="4.311786256093e0" z3="2.272627477358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353094688423e1" y3="4.988619364285e0" z3="3.084362757516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352939829368e1" y3="6.395821586623e0" z3="3.724741019346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475789672667e1" y3="7.102505086843e0" z3="3.518662984428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721388415886e1" y3="4.276025207449e0" z3="1.885156401515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597815070287e1" y3="4.995954012704e0" z3="2.197033460696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596299460124e1" y3="6.394958828759e0" z3="2.432196664408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716755816934e1" y3="7.130575829816e0" z3="-8.153391860057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966704355712e1" y3="4.289027284674e0" z3="1.720297933380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842535184856e1" y3="4.955900554122e0" z3="1.615997199587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846096938012e1" y3="6.383043906611e0" z3="-1.137057800476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968846262312e1" y3="7.109542493605e0" z3="1.473374220191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.270763800504e-2" y3="8.497454824164e0" z3="1.683536736071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229462160380e0" y3="9.225264254185e0" z3="1.871757976498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225612694723e0" y3="1.065682404326e1" z3="1.834628414111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.501412900035e-2" y3="1.138082220264e1" z3="9.389441414472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446513786042e0" y3="8.484699786180e0" z3="1.935326561888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212840873465e0" y3="9.187333348968e0" z3="-8.280059286308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239988950705e0" y3="1.066975900763e1" z3="-1.496499994355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497838319465e0" y3="1.136028265581e1" z3="1.821159479901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907251805923e0" y3="8.482586152814e0" z3="-2.912407979588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647536294329e0" y3="9.228129845076e0" z3="-1.506200916157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698420450109e0" y3="1.066238736313e1" z3="1.445080403987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927058143554e0" y3="1.135065573156e1" z3="2.704443039414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.422515944437e0" y3="8.494172765627e0" z3="-1.845211745440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164586452774e0" y3="9.263066636975e0" z3="-3.011513962175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162884445076e0" y3="1.066476115895e1" z3="1.180288361886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375739087130e0" y3="1.133515785812e1" z3="2.527148521523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841106006462e0" y3="8.478505840591e0" z3="-1.701534790947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632184828283e0" y3="9.242239786965e0" z3="6.882045641862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621002483092e0" y3="1.061191679186e1" z3="1.844013462668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862579467783e0" y3="1.133197319472e1" z3="2.443414104436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231541662866e1" y3="8.470173077260e0" z3="6.980664677780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111694029534e1" y3="9.225485251146e0" z3="-2.464738967982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108711554488e1" y3="1.066188981080e1" z3="7.485756253660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228542855023e1" y3="1.136303150492e1" z3="1.604982894477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478587638382e1" y3="8.511450277239e0" z3="1.779244396484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355256123953e1" y3="9.157592581445e0" z3="-1.653718514675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352980638841e1" y3="1.069550555575e1" z3="-1.973495774940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477769429772e1" y3="1.138543248576e1" z3="4.474443682198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721025505503e1" y3="8.553795222913e0" z3="1.721103154373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598087901507e1" y3="9.239913481161e0" z3="1.517840077660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598501832640e1" y3="1.066717620177e1" z3="6.186614727772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722736630960e1" y3="1.133390775541e1" z3="1.383814177053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966457075972e1" y3="8.509684602818e0" z3="1.874514623172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842868436413e1" y3="9.222698637573e0" z3="2.053144760409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843420986081e1" y3="1.064678077336e1" z3="2.445741527519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967685329462e1" y3="1.136338041460e1" z3="2.505411694078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.925622249308e-3" y3="1.275895911425e1" z3="8.918564542452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201966581644e0" y3="1.349903524410e1" z3="2.119702066791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222915394387e0" y3="1.490008078111e1" z3="8.125338282939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.746455554891e-3" y3="1.559967332455e1" z3="-3.298730688975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500750072051e0" y3="1.275518082833e1" z3="2.579021763489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271106205343e0" y3="1.343323922495e1" z3="-1.344175127242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286556112308e0" y3="1.489106321550e1" z3="-2.868304856976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491542743934e0" y3="1.561727272648e1" z3="9.831007446107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921647963862e0" y3="1.276670937761e1" z3="3.961024542985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700512283056e0" y3="1.347436569448e1" z3="3.380032024286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688610586204e0" y3="1.490678214298e1" z3="2.655893713454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922717154144e0" y3="1.560378697367e1" z3="2.673065766365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386932998941e0" y3="1.275969264065e1" z3="3.756806214594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160309986736e0" y3="1.347076496964e1" z3="3.998316780713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163857023901e0" y3="1.488480664667e1" z3="3.107498799428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382463292692e0" y3="1.556287730266e1" z3="1.631442022653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858784512822e0" y3="1.274573761371e1" z3="3.160039335957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610611284509e0" y3="1.346744086404e1" z3="3.242226202563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586166403238e0" y3="1.486448496200e1" z3="1.927919552197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817393090811e0" y3="1.559247689348e1" z3="-1.374357280364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230533826803e1" y3="1.275937601841e1" z3="3.384600131809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107722445285e1" y3="1.343769444132e1" z3="3.021703309672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109855383974e1" y3="1.485177571714e1" z3="-5.301989567452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234230554306e1" y3="1.558298364661e1" z3="7.918046764143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473472178682e1" y3="1.278491984075e1" z3="1.941608731016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353702322167e1" y3="1.348114090133e1" z3="3.035379384109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353000819953e1" y3="1.491178191468e1" z3="2.328839714533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477932479491e1" y3="1.562984183852e1" z3="2.359437098273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725347789261e1" y3="1.276931743702e1" z3="-7.880688300424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596121207942e1" y3="1.352145486272e1" z3="-7.096023749011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600191570435e1" y3="1.494041732074e1" z3="2.388649753493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722023605103e1" y3="1.562510436719e1" z3="2.865194576937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968184670136e1" y3="1.278717641512e1" z3="2.881241909103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847448253786e1" y3="1.350147455969e1" z3="2.232540836567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846061388336e1" y3="1.489926970277e1" z3="2.703691275974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968907352131e1" y3="1.560895498051e1" z3="2.066303264120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.316826451481e-3" y3="1.707680798385e1" z3="-2.107101539042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234545286910e0" y3="1.775695680836e1" z3="1.405836494662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212923025702e0" y3="1.916520931298e1" z3="1.948657693963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535520111755e-2" y3="1.986155945147e1" z3="1.588528901005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475418612007e0" y3="1.702093936398e1" z3="1.485564123148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267407920790e0" y3="1.775941570542e1" z3="5.887521463919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267098953835e0" y3="1.914228449535e1" z3="1.658510850587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503430437885e0" y3="1.985608724545e1" z3="2.198091501839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906685456322e0" y3="1.699740905860e1" z3="1.649768691073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707161208896e0" y3="1.772134198707e1" z3="2.176392315880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714988937458e0" y3="1.914470484160e1" z3="2.137010644910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946974350431e0" y3="1.985497465197e1" z3="1.580494348632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405994980683e0" y3="1.697440706261e1" z3="-2.184403999439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118885810567e0" y3="1.771699465649e1" z3="-1.827131782823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158176930348e0" y3="1.915300505029e1" z3="4.442340174931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373265422715e0" y3="1.983864060050e1" z3="5.043970717390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846717424003e0" y3="1.704764026095e1" z3="3.112796736619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636291229513e0" y3="1.774181789699e1" z3="4.254626498792e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623980454192e0" y3="1.913525933064e1" z3="3.101275059586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853002405318e0" y3="1.983655670423e1" z3="1.169269720563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229730002268e1" y3="1.699120754460e1" z3="-2.783217977952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105862287118e1" y3="1.772851816681e1" z3="-1.208029493241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107833628836e1" y3="1.912891315179e1" z3="8.996230996613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231704768687e1" y3="1.984061872642e1" z3="1.299024208909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479851361706e1" y3="1.702251492097e1" z3="1.547548014477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358866089898e1" y3="1.773814380269e1" z3="-2.320066167201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354710542853e1" y3="1.917331183871e1" z3="1.647279066942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475625471294e1" y3="1.987050530512e1" z3="2.740957581834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722480809700e1" y3="1.704062338282e1" z3="3.049431426575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600204764106e1" y3="1.773923182591e1" z3="2.066701205435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600541074883e1" y3="1.915442674330e1" z3="5.009446325306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721668137745e1" y3="1.983491687353e1" z3="3.484612813709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968066442444e1" y3="1.704249068180e1" z3="2.095727197240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844956246904e1" y3="1.774850217917e1" z3="2.702597307466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845039075886e1" y3="1.915605228157e1" z3="1.843660791416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967829139359e1" y3="1.987872163999e1" z3="1.769287814285e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.031314294834e-2" y3="1.642039976308e1" z3="-1.521318750236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.694050802371e0" y3="1.727003769764e1" z3="-1.452048960049e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300111077995e1" y3="1.733217156527e1" z3="-1.503066882678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.423842952367e0" y3="1.405482023977e1" z3="-1.469288626308e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045930351150e1" y3="1.513638118017e1" z3="-1.364518909503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659416498252e1" y3="1.317955266548e1" z3="-1.322741175003e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.273411954937e0" y3="9.905920216323e0" z3="-1.380508617047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883648539874e0" y3="8.923612021134e0" z3="-1.503745242369e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351263945664e1" y3="9.912707324770e0" z3="-1.410047418992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.125028124096e0" y3="8.807793831026e0" z3="-1.475730028734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046162955870e1" y3="8.801031282287e0" z3="-1.462582675036e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778274573673e1" y3="6.750046092478e0" z3="-1.349916313948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.861463257632e0" y3="2.548967751323e0" z3="-1.409989545857e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504013497296e0" y3="2.559327943132e0" z3="-1.380794282202e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409678318298e1" y3="2.551394253505e0" z3="-1.342076245040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304035864361e0" y3="1.477815994670e0" z3="-1.387733680625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.675464176320e0" y3="1.279007415129e0" z3="-1.509794512017e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661578297849e1" y3="3.904101160359e-1" z3="-1.483271621475e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.019,-.0187,.0689;-1.1848,.6883,.0363;-1.1705,2.1292,-.2137;.0273,2.8894,.0879;2.5134,-.0067,.1235;1.2719,.6948,-.1611;1.2729,2.1852,-.0938;2.5094,2.8646,.2255;4.9491,.0012,.1354;3.7098,.7109,.1155;3.6825,2.133,.1433;4.9063,2.8687,-.0785;7.3703,-.0282,.0452;6.1792,.6738,.033;6.2015,2.1169,-.2029;7.4107,2.8474,.1242;9.8745,-.0184,.1242;8.6323,.6924,-.2273;8.628,2.1349,.1018;9.8519,2.8368,.3177;12.3036,-.0181,.251;11.0634,.6872,.242;11.0629,2.1318,.3011;12.2651,2.8549,.2535;14.7212,.0095,.0245;13.5184,.6863,.1452;13.4886,2.1344,-.0717;14.7585,2.8891,-.063;17.2479,-.0037,-.2298;15.9481,.7484,-.243;15.997,2.1589,.0897;17.189,2.8372,.1836;19.6991,.0231,.1052;18.4685,.7426,.0568;18.4206,2.1168,.119;19.6418,2.8672,-.1174;.0105,4.2559,.2338;-1.2341,4.9711,.2246;-1.2249,6.3956,.2785;-.0008,7.1022,.2984;2.4942,4.2766,.3425;1.2535,4.9832,.3248;1.2366,6.3796,.326;2.4693,7.1127,.306;4.9387,4.2853,.2449;3.7203,4.9823,.3699;3.7259,6.402,.2997;4.9309,7.0743,.1035;7.395,4.2366,.2405;6.1604,4.9588,.2441;6.1685,6.3837,.1839;7.3924,7.0609,.0945;9.8431,4.2491,.376;8.6178,4.9532,.3359;8.6129,6.3636,.2383;9.8497,7.0558,.1741;12.2857,4.2561,.3203;11.0662,4.9615,.3894;11.0547,6.3805,.3131;12.2951,7.1127,.2948;14.7513,4.3118,.2273;13.5309,4.9886,.3084;13.5294,6.3958,.3725;14.7579,7.1025,.3519;17.2139,4.276,.1885;15.9782,4.996,.2197;15.963,6.395,.2432;17.1676,7.1306,-.0815;19.667,4.289,.172;18.4254,4.9559,.1616;18.461,6.383,-.1137;19.6885,7.1095,.1473;-.0327,8.4975,.1684;-1.2295,9.2253,.1872;-1.2256,10.6568,.1835;-.015,11.3808,.0939;2.4465,8.4847,.1935;1.2128,9.1873,-.0828;1.24,10.6698,-.1496;2.4978,11.3603,.1821;4.9073,8.4826,-.2912;3.6475,9.2281,-.1506;3.6984,10.6624,.1445;4.9271,11.3507,.2704;7.4225,8.4942,-.1845;6.1646,9.2631,-.3012;6.1629,10.6648,.118;7.3757,11.3352,.2527;9.8411,8.4785,-.1702;8.6322,9.2422,.0688;8.621,10.6119,.1844;9.8626,11.332,.2443;12.3154,8.4702,.0698;11.1169,9.2255,-.2465;11.0871,10.6619,.0749;12.2854,11.363,.1605;14.7859,8.5115,.1779;13.5526,9.1576,-.1654;13.5298,10.6955,-.1973;14.7777,11.3854,.0447;17.2103,8.5538,.1721;15.9809,9.2399,.1518;15.985,10.6672,.0619;17.2274,11.3339,.1384;19.6646,8.5097,.1875;18.4287,9.2227,.2053;18.4342,10.6468,.2446;19.6769,11.3634,.2505;-.0029,12.759,.0892;-1.202,13.499,.212;-1.2229,14.9001,.0813;-.0087,15.5997,-.3299;2.5008,12.7552,.2579;1.2711,13.4332,-.1344;1.2866,14.8911,-.2868;2.4915,15.6173,.0983;4.9216,12.7667,.3961;3.7005,13.4744,.338;3.6886,14.9068,.2656;4.9227,15.6038,.2673;7.3869,12.7597,.3757;6.1603,13.4708,.3998;6.1639,14.8848,.3107;7.3825,15.5629,.1631;9.8588,12.7457,.316;8.6106,13.4674,.3242;8.5862,14.8645,.1928;9.8174,15.5925,-.1374;12.3053,12.7594,.3385;11.0772,13.4377,.3022;11.0986,14.8518,-.053;12.3423,15.583,.0792;14.7347,12.7849,.1942;13.537,13.4811,.3035;13.53,14.9118,.2329;14.7793,15.6298,.2359;17.2535,12.7693,-.0788;15.9612,13.5215,-.071;16.0019,14.9404,.2389;17.2202,15.6251,.2865;19.6818,12.7872,.2881;18.4745,13.5015,.2233;18.4606,14.8993,.2704;19.6891,15.609,.2066;.0053,17.0768,-.2107;-1.2345,17.757,.1406;-1.2129,19.1652,.1949;.0254,19.8616,.1589;2.4754,17.0209,.1486;1.2674,17.7594,.0589;1.2671,19.1423,.1659;2.5034,19.8561,.2198;4.9067,16.9974,.165;3.7072,17.7213,.2176;3.715,19.1447,.2137;4.947,19.855,.158;7.406,16.9744,-.2184;6.1189,17.717,-.1827;6.1582,19.153,.0444;7.3733,19.8386,.0504;9.8467,17.0476,.0311;8.6363,17.7418,.0043;8.624,19.1353,.031;9.853,19.8366,.1169;12.2973,16.9912,-.2783;11.0586,17.7285,-.0121;11.0783,19.1289,.09;12.317,19.8406,.1299;14.7985,17.0225,.1548;13.5887,17.7381,-.232;13.5471,19.1733,.0165;14.7563,19.8705,.0274;17.2248,17.0406,.3049;16.002,17.7392,.2067;16.0054,19.1544,.0501;17.2167,19.8349,.0348;19.6807,17.0425,.2096;18.4496,17.7485,.2703;18.4504,19.1561,.1844;19.6783,19.8787,.1769;-.0903,16.4204,-1.5213;6.6941,17.27,-1.452;13.0011,17.3322,-1.5031;1.4238,14.0548,-1.4693;10.4593,15.1364,-1.3645;16.5942,13.1796,-1.3227;1.2734,9.9059,-1.3805;6.8836,8.9236,-1.5037;13.5126,9.9127,-1.41;4.125,8.8078,-1.4757;10.4616,8.801,-1.4626;17.7827,6.75,-1.3499;-1.8615,2.549,-1.41;5.504,2.5593,-1.3808;14.0968,2.5514,-1.3421;1.304,1.4778,-1.3877;8.6755,1.279,-1.5098;16.6158,.3904,-1.4833;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3245315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8640007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9525598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35879.1126384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2828992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0189218</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4159462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0724700</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1095745</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1872089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.2619564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0852919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4051672</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6162229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0959438</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2038045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5334042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1341986</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6701146</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3064271</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1083318</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8106798</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5263508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1089715</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8476762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6559520</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1022580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8603448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7550824</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1001707</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8630809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8042398</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1003203</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8644961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8393186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1017013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8644248</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8492710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1019793</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8640178</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8535091</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1020255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8644644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8619392</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1019304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8650643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8642322</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1018749</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8654152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8652507</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1018921</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.865345</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.292874665796e-2 -5.405770698594e-2 3.812810375705e-2 -3.051712854598e-2 1.428300547806e-1 -8.340708555705e-2 -2.293791914919e-2 -5.217247374221e-3 5.095671064937e-4 4.886370558043e-2 -6.057295145671e-2 -4.632225851065e-2 5.287096855168e-2 -9.293503299823e-2 4.787174761610e-2 6.598762405369e-3 -2.582035260422e-1 -1.009861514910e-1 4.896911944990e-2 1.224765913707e-1 3.286382302022e-3 2.566879318553e-2 -1.558242644315e-3 4.678021431862e-2 -6.421763847781e-2 -1.335573883908e-2 -3.043263592072e-2 1.873758557182e-2 -2.985485498328e-2 1.694866283190e-2 7.524928091622e-2 1.765028103203e-2 -8.879437264962e-2 1.748341456090e-2 1.471427505514e-1 -2.628818644307e-2 6.501246350453e-2 -1.516689491482e-2 -1.035607272325e-1 -9.164213720060e-2 -9.245197041343e-3 -1.890899202787e-2 3.144548469052e-2 9.521322129733e-2 2.850993517258e-2 -6.581108486527e-2 1.024960511206e-1 -9.771020900408e-2 9.739415211415e-2 -8.852323304102e-2 
2.865082871950e-2 -6.837562310654e-2 1.735813562986e-2 2.173887504978e-1 3.689266352053e-2 6.561461617910e-2 -5.250018039197e-1 7.217624171429e-2 1.057163217667e-2 2.516790612887e-2 -4.221314550886e-2 3.461275701346e-3 -1.287794359669e-1 -6.031993133078e-3 3.644821418532e-2 -7.545225158412e-3 8.745093460549e-2 -5.892712968386e-2 -4.189851917973e-2 -1.054715488880e-2 2.243005000643e-2 -1.115437559610e-2 2.452018226752e-2 -8.877537532122e-2 -3.966532172521e-2 -6.164715536999e-2 -8.315799347196e-3 5.196355877677e-2 -9.924653200086e-2 -5.610716636556e-2 -7.802215386551e-2 1.336624543009e-1 9.247101465669e-2 -3.449433297614e-2 -1.293050053872e-2 -1.669078918857e-2 -5.586955465679e-2 1.667955652352e-1 1.712847885612e-2 -1.076051990966e-1 5.575646996643e-3 2.043027757075e-1 -8.916986360961e-2 4.243531185296e-2 -3.680486288532e-2 -4.814092747952e-2 -1.403965561665e-1 -5.530970516315e-2 -1.094552894208e-2 -5.893576661909e-2 -1.784895562306e-2 -7.793081583899e-2 8.051547334250e-2 -7.362983376378e-2 -1.256130196305e-1 
-7.031829259262e-2 -6.572664184662e-2 1.540684150696e-2 8.383446401132e-2 1.398471949978e-2 -2.971579707483e-3 4.736974735310e-2 -1.959199997112e-2 1.433356451925e-1 -6.753326322251e-2 6.217794826474e-2 1.822324578715e-2 -6.238124996878e-2 -9.649449470755e-2 -2.103585381600e-2 -3.074494506944e-2 8.324121496471e-2 2.135551452451e-2 -1.791827182624e-2 1.334180693468e-2 3.375467678955e-2 8.323874451660e-2 1.008242240994e-1 1.772282122903e-1 1.002624110827e-1 -5.447548130927e-2 3.716916944536e-2 8.000509611054e-4 1.017519138648e-2 1.947148207066e-2 -9.053816262419e-3 -1.204556390083e-2 -4.519584947464e-5 8.440210423123e-2 1.350046718201e-1 2.499587276232e-2 -2.025855461576e-2 -1.044585513290e-2 -3.898195373152e-2 -3.268507253576e-2 -7.432269486036e-2 3.537768142020e-2 -8.875076561649e-2 5.871609159879e-2 5.468852010051e-2 3.880049468008e-2 3.834022396966e-2 -4.441249093783e-2 -3.516288009019e-2 -2.784364351427e-2 -5.303551813203e-2 -9.024409241310e-3 -9.075294988677e-2 8.408349212333e-2 -6.071374644335e-2 
5.831815623405e-2 9.134286326217e-3 -1.383017304184e-2 1.646709002330e-2 -1.583706515196e-2 -7.659245498207e-2 7.468192498198e-2 -5.536591694550e-2 8.044441815283e-2 2.595500132885e-2 7.832852178454e-2 6.427247600032e-2 2.082470527361e-2 9.123661765678e-2 -3.108224824739e-2 1.446925990761e-1 3.239931905538e-2 -4.699754493439e-3 -1.305958509611e-1 4.192949484214e-2 -4.510019359282e-2 -1.041303756731e-1 4.794204224255e-2 -9.508924958699e-2 -6.029487008691e-2 1.031206119583e-1 -5.711660525542e-2 2.880437198838e-2 7.061184593586e-2 2.281244423147e-2 4.857574872938e-3 -3.649044681712e-2 5.354989231465e-2 -7.121770213550e-2 -3.821932595885e-2 -6.114747923487e-2 -3.662715798151e-2 1.066310194471e-1 -1.093775346631e-2 1.815991471687e-2 9.030725714552e-2 -3.629430342389e-2 -6.418657303759e-2 -7.915593282112e-2 -4.057226642191e-2 -9.817032504291e-2 -2.834875032435e-2 5.002896564298e-2 -9.606591771935e-2 7.353425505921e-3 -1.480101267087e-3 -1.064787175457e-1 -7.855733126561e-2 4.464870043937e-2 2.369783004042e-2 
1.360476363765e-1 4.457844792000e-2 -4.416570624338e-2 1.246808265657e-1 4.845196932113e-2 -1.749467820731e-1 -2.774338073663e-2 -1.475335840450e-1 1.675887606924e-2 3.175884433675e-2 4.302568124228e-2 -5.053623823288e-2 -4.922960780329e-2 3.722897003800e-2 -2.104565958175e-2 -1.725853487108e-1 1.392272830898e-1 6.361304180422e-3 7.933618433188e-2 1.066747954625e-1 4.767568612069e-2 9.072059120845e-2 7.473207228720e-2 8.318171590192e-2 -8.782150018589e-2 -5.760931756778e-2 -4.223077783466e-2 3.456784573417e-3 -1.867733631451e-2 1.033717817433e-1 -1.416003656495e-2 5.131485234545e-2 3.677080078784e-2 -1.360372736043e-2 -1.313821495603e-1 -7.028931235113e-2 -4.932342400827e-2 -1.765306164327e-1 2.891817108904e-2 -1.235814233259e-1 -1.017102454164e-1 -1.906916785333e-1 -1.147401212212e-2 -4.957394731720e-2 8.743186600298e-2 1.285321544935e-2 -8.888757472882e-2 5.389700495593e-2 3.006313702055e-2 -9.720991568346e-2 -1.138472696565e-1 9.134276098785e-2 -1.674973297779e-3 -8.881029193002e-2 5.497413920578e-2 
8.047471687217e-2 3.261731154680e-2 4.703058682360e-2 -1.659974992040e-2 6.921160448302e-2 -1.043177358469e-1 2.087298784701e-2 -5.743150710461e-3 4.387194655106e-2 5.712011233531e-2 1.570689055438e-1 9.602564431987e-2 -8.052379751095e-2 -2.360768576069e-2 -4.001761296187e-2 1.938602812650e-1 -6.917771283515e-2 -1.540917214195e-1 1.951024941930e-3 -5.844546389293e-2 -1.727567663572e-1 1.128084251385e-1 7.987829521777e-3 -3.664172560836e-2 4.495669456770e-2 6.298939490108e-2 -5.770989339836e-3 -1.342946539070e-1 6.035198334548e-2 1.169730121409e-1 1.698988026136e-2 1.484732797128e-1 -3.726865293028e-2 -2.695822766605e-2 5.293426132480e-2 -6.957358198703e-2 1.408849384241e-1 -5.053529476248e-2 1.553608887599e-1 -9.200240541910e-2 3.239049761948e-2 -9.207398932155e-2 -1.419323494463e-2 9.697426882237e-2 -2.340974307550e-2 -1.008747871048e-1 1.406849808099e-1 6.805741081083e-2 9.063472159291e-2 1.173115417927e-1 2.657389532483e-2 -1.801568626530e-1 -6.433639750309e-2 8.874315700074e-2 4.374387524032e-2 
-4.854452276620e-2 8.913884810021e-2 -1.169580651062e-1 -9.883843960083e-2 -5.853441252103e-2 1.475723081289e-1 -1.206673394860e-1 -1.181708460662e-1 -5.251619310739e-2 2.139463142302e-1 5.875575354280e-2 -1.319707562237e-2 -4.663061175449e-2 -8.553163207919e-2 1.692345219126e-2 3.662390166430e-2 -1.624563858980e-1 -1.841189819128e-2 9.757423624081e-2 -1.517946470379e-1 4.653439375277e-2 2.947986441797e-2 -8.238940861022e-2 2.466397395605e-1 -1.032063299504e-1 4.731972279722e-2 -1.909413199867e-1 -5.112919928884e-2 4.369106914454e-2 9.412801107791e-2 -4.420122943172e-2 5.783049369125e-2 -3.537415322216e-2 -5.821044903253e-2 1.360681133182e-2 -3.177196835790e-2 -6.703751844164e-2 4.175425496788e-2 1.256936607947e-2 3.087517738719e-2 3.097707458243e-2 -1.980355845350e-1 8.676769491811e-3 -3.510912154254e-2 3.762560265739e-2 -7.600198408740e-2 7.150197932974e-3 -3.854414560387e-2 -3.792259788033e-3 -3.394846629374e-2 1.225007811900e-2 -1.339143429933e-1 3.684863724225e-2 1.789427931838e-1 -1.199615938759e-3 
3.944904530471e-2 4.392648591123e-2 -1.020536624719e-1 -1.742263164707e-1 -2.243307634709e-1 -4.237670163943e-2 6.622339044756e-2 -9.976330058444e-2 7.817358587027e-2 -6.448380024697e-2 2.242302330498e-2 -1.461937594653e-1 4.309061191590e-2 -8.901348153838e-2 -9.077191861904e-2 -6.239609201104e-2 -1.231345071372e-2 -8.164228554904e-2 -1.403347428391e-1 1.216876536583e-2 -8.427811197999e-2 2.193643423532e-2 -5.440121613496e-2 1.694809819616e-2 -5.539187211841e-2 9.109252088630e-2 7.370844736832e-2 1.191521147071e-1 1.482367896346e-2 9.529804839140e-2 -9.914593464884e-2 1.405054819122e-1 -1.036092369591e-2 3.516251326254e-1 -8.047006672985e-2 1.440777344378e-1 1.669842882907e-2 5.548698921228e-2 -1.678942512654e-1 -1.078231033017e-2 5.669535464821e-3 -8.800311890290e-2 -6.228604841214e-2 -1.248598974858e-2 3.484861900875e-2 2.015621813679e-3 1.047189146271e-2 6.258244057678e-2 -8.612563241345e-2 -9.636396242149e-2 -6.165592885510e-2 -1.394653376820e-2 2.058661161706e-2 1.425476461584e-1 7.225335113411e-2 
8.517775940876e-2 2.748524133319e-2 3.636977376095e-3 -4.093469565254e-2 2.045829359161e-2 9.927739978794e-2 9.029711241443e-3 -4.439527755987e-2 2.879841041347e-2 -1.376748575920e-2 2.778789855961e-2 2.425649822095e-2 1.929719429117e-2 6.260767305458e-2 8.968870063479e-3 -1.035924873004e-1 -1.326371997841e-1 -3.343580108976e-2 -3.151307536967e-2 -3.958646520159e-2 -1.884036876213e-2 -7.261415447502e-2 1.053938066772e-1 1.148926478948e-2 -3.444655673416e-2 3.972647316095e-3 1.227427251413e-1 6.799378064835e-2 2.132570574404e-3 -2.807088082417e-3 -1.156536453239e-1 4.044648576641e-2 5.196746737984e-2 -1.302521472739e-2 7.685627747977e-2 1.261131471554e-1 -8.715577888170e-3 7.651155466099e-2 6.660745293149e-2 -4.211991449176e-2 8.350686578629e-2 3.669240608290e-2 -7.633741995810e-5 -1.440500044792e-2 6.045020306523e-3 4.590005257562e-2 -1.438170810370e-1 -1.366939052788e-1 -9.958772430752e-2 -1.429424687790e-1 -9.565538231781e-2 5.317139810379e-2 -6.980584427521e-2 7.907004865477e-2 1.327201410109e-1 
4.448233336004e-2 1.176709763227e-2 4.236994081595e-2 2.676738996169e-2 1.885201864295e-1 9.069431043869e-2 -8.135140334598e-2 -8.615521602807e-2 6.643023953977e-2 -5.770037506807e-2 4.605633250244e-2 -8.788318059229e-2 1.500500118420e-1 -1.093614579228e-3 -1.716523915633e-1 1.750255138022e-1 -2.160195979228e-1 -8.161140647334e-2 8.720810317640e-2 1.450771203994e-1 -4.049352418985e-2 -4.668408877712e-2 6.900128665192e-3 1.307934277368e-2 4.290929040328e-3 4.343889690074e-2 6.684249198346e-2 -1.491880364576e-1 -4.123446989523e-2 2.587886784010e-2 2.923269301846e-2 4.806489719115e-2 4.989406462533e-2 1.543451765274e-1 1.042977802517e-1 5.000476980525e-2 -6.115724030935e-2 4.275743372606e-2 7.389541623492e-2 8.297705794476e-2 3.970755782928e-2 2.373748264162e-1 -5.946822429064e-3 1.023200807480e-1 -8.333110253205e-2 1.187041852397e-1 5.808625193976e-2 -6.360344972600e-2 -1.861066744713e-1 2.868947594571e-2 -7.452932786873e-2 -9.529989943492e-2 -3.839035866609e-3 1.998953943176e-1 1.121811442841e-1 
-1.071510668331e-2 -5.885611364350e-2 2.014527954127e-2 -7.738136829589e-2 -3.883085089341e-2 -9.602464709218e-2 1.114881302334e-1 -3.461202879856e-2 -1.478472871990e-1 8.683640952267e-2 2.152700501473e-1 -2.395476708645e-2 -1.327471324992e-1 -2.555952560955e-2 -3.527094284982e-2 -6.813441392154e-2 7.890985016117e-2 -5.420714940304e-2 -1.396051775454e-1 4.727209719219e-2 6.124738967985e-2 4.069555725004e-2 1.446219422724e-1 6.251939118631e-2 3.124397676858e-2 -9.825354875025e-2 6.824807376329e-2 -1.486204842094e-1 6.340731905517e-2 -6.222494328412e-2 2.639386090520e-2 -3.447441164600e-2 5.982922737332e-2 -1.707584935409e-1 1.486506318766e-2 -1.611003956304e-2 -9.564449375651e-2 -1.312008549827e-1 -8.002644773683e-2 5.645052009273e-2 -7.886530589892e-2 -1.890867213650e-2 2.301733603005e-2 -2.309685666533e-3 6.265788416655e-1 3.824871497132e-1 1.429382091089e-2 -4.635027322829e-2 2.614177201025e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.932110355084e-2 4.004637740971e-2 -1.098026409194e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.265788416655e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.002153403841e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.265788416655e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018531825870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914221682148e-1 5.105369829861e-1 4.588122238515e-1 7.607203959650e-1 4.543825339910e-1 5.084234083201e-1 1.799125859934e-1 4.901711114547e-1 4.949551789334e-2 3.386962940662e-2 4.369934229392e-3 3.041632991878e-2 4.599900364526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017584555573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942745556518e-1 5.087128498197e-1 4.643235179621e-1 7.590539513894e-1 4.530431494612e-1 4.784942435122e-1 1.833511831631e-1 5.140542910304e-1 4.577022778917e-2 2.665128609396e-2 4.836401309341e-3 3.567730061474e-2 4.934159777526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990137549453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865287177360e-1 5.878131381472e-1 3.864656204147e-1 5.891197629024e-1 3.883592299961e-1 5.462814311581e-1 2.999132845595e-1 5.154349402818e-1 5.121529907483e-2 6.300698881670e-2 5.972126718820e-2 6.001841200370e-2 5.625945717342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035930326617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.086851380123e-1 5.021994867052e-1 4.594288691650e-1 7.701225753879e-1 4.843861780679e-1 5.074744455854e-1 1.811034200581e-1 4.625594080897e-1 4.952791820033e-2 3.095372896163e-2 8.725985953254e-3 2.539444113990e-2 4.536873128976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011548828017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931751413267e-1 5.106651161401e-1 4.509891823190e-1 7.587477158211e-1 4.588926103728e-1 5.081369573612e-1 1.817748797260e-1 4.881541978688e-1 4.785189406666e-2 3.255806373420e-2 5.011372555695e-3 2.866004645958e-2 4.693165026503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989137587138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907106959647e-1 5.871322341723e-1 3.891136290110e-1 5.894893694248e-1 3.932213113467e-1 5.071797848974e-1 2.909905341823e-1 5.573459638756e-1 5.669792538473e-2 5.738089623154e-2 5.941069265198e-2 6.138867649788e-2 4.907587349722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976771569815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887487608535e-1 5.896340447016e-1 3.930056412482e-1 5.749982553608e-1 3.820661337295e-1 5.128725216594e-1 2.879332248493e-1 5.658322755617e-1 5.311712325767e-2 5.071880531964e-2 6.492900239989e-2 6.374776961774e-2 4.916801125660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019631259459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873894265055e-1 5.121627480907e-1 4.551954536077e-1 7.656742507969e-1 4.615740820712e-1 5.020322232368e-1 1.860356736955e-1 4.860568980024e-1 4.779561883237e-2 3.259754854935e-2 5.764881163931e-3 2.980984154270e-2 4.754261336346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990228727824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763612756957e-1 5.195900893109e-1 4.513384933241e-1 7.570027342138e-1 4.324176631277e-1 5.020922019504e-1 1.765705145710e-1 5.115365334411e-1 4.786502337181e-2 3.213349740159e-2 2.484123978997e-3 3.402531561155e-2 4.681126182579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996469425588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736970249961e-1 5.217319493896e-1 4.408169838720e-1 7.479109966413e-1 4.493262469130e-1 5.063008855434e-1 1.821376772583e-1 5.066112501882e-1 4.665082225170e-2 3.447199118322e-2 3.113325345704e-3 3.495705275468e-2 4.874321925084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004591453363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902329894858e-1 5.139936149481e-1 4.325523305969e-1 7.404200563051e-1 4.720973687682e-1 5.156373078375e-1 1.861293737053e-1 4.873405801622e-1 4.655468061256e-2 3.515533461790e-2 6.188114547867e-3 2.901443199731e-2 4.927526977799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976444275076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938319560114e-1 5.850392534052e-1 3.929524573192e-1 5.782503936560e-1 3.859308732651e-1 5.482144835842e-1 2.891696673500e-1 5.263064877250e-1 4.935795265026e-2 5.826307610873e-2 6.568701017852e-2 5.162101244006e-2 5.181965138266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019136532096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010832120186e-1 5.120299348241e-1 4.570274831879e-1 7.558354568775e-1 4.664154058827e-1 5.059270198302e-1 1.716718716640e-1 4.887270414025e-1 4.764602786349e-2 3.281037122104e-2 4.725416431479e-3 2.773086139067e-2 4.750642950176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017728559199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938976827182e-1 5.094457506481e-1 4.587099403330e-1 7.494262626742e-1 4.547337579510e-1 4.838699655087e-1 1.880676699246e-1 5.162625927705e-1 4.533278471409e-2 2.653877338638e-2 4.824582770380e-3 3.624134349646e-2 5.037745230369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987601750914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871310279499e-1 5.877413641015e-1 3.846219609368e-1 5.868828787544e-1 3.864702251609e-1 5.471717722532e-1 3.030484387331e-1 5.142230816321e-1 5.156185830925e-2 6.301028105087e-2 5.871583670165e-2 6.031022135386e-2 5.671280397673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035328887734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077151629149e-1 4.997064912329e-1 4.436394658402e-1 7.652805996631e-1 4.742316139127e-1 5.108632988373e-1 1.932570511832e-1 4.751012078922e-1 4.860631811676e-2 3.400030721848e-2 8.077421968738e-3 2.717007358159e-2 4.767987537142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009236368868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001166484807e-1 5.126141115109e-1 4.532843577970e-1 7.451341249312e-1 4.705722702764e-1 5.061866222081e-1 1.763639107801e-1 4.849431077823e-1 4.633790412499e-2 3.298656295228e-2 6.435207498307e-3 2.674390105224e-2 4.751763947310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001092000009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.504060900234e-1 6.114901140760e-1 3.889944017515e-1 5.630885452375e-1 3.784979802208e-1 5.119163607194e-1 3.249318871652e-1 5.466552835420e-1 5.677633492263e-2 6.988016783860e-2 7.567948433675e-2 7.481337240981e-2 4.796197776522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.927810675402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.431988380927e-1 5.734486490781e-1 4.536736596431e-1 5.766982107595e-1 4.173750250995e-1 5.004451166757e-1 2.177659900778e-1 5.427929353517e-1 4.825798093443e-2 3.050700639472e-2 3.465086137465e-2 4.336214045764e-2 4.563426146215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008907499792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839312910333e-1 5.122357300969e-1 4.442281499050e-1 7.611942293071e-1 4.463790109837e-1 5.089367730919e-1 1.885531785557e-1 4.984102796163e-1 4.861788745626e-2 3.301693175111e-2 5.190673966015e-3 3.089986121696e-2 4.731350281221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996229232568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777043146539e-1 5.195330725077e-1 4.514043850203e-1 7.596954023130e-1 4.442462559708e-1 5.033173382810e-1 1.728378399832e-1 5.034645766504e-1 4.800607378417e-2 3.204879282468e-2 2.021194946607e-3 3.518440946985e-2 4.676557616199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999598741217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817254592331e-1 5.162065684599e-1 4.439595213478e-1 7.579029503865e-1 4.497547697717e-1 4.981222483491e-1 1.801810297012e-1 5.069541750395e-1 4.543199747418e-2 3.231361701344e-2 2.716528699263e-3 3.477960021842e-2 4.955027552307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988653638969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771394904819e-1 5.213004333645e-1 4.393539013034e-1 7.399161841399e-1 4.482739224469e-1 5.067465044414e-1 1.791230353842e-1 5.100099071808e-1 4.578328145491e-2 3.407492265307e-2 2.341786859239e-3 3.574314277051e-2 4.884712648854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015117004957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931615131518e-1 5.094892856721e-1 4.417509180268e-1 7.634954579472e-1 4.705698125160e-1 5.114222821703e-1 1.818627206356e-1 4.827047103974e-1 4.737614202528e-2 3.239343821544e-2 5.777973664921e-3 2.755594752117e-2 4.755680301315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014618633328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955709668628e-1 5.087091800782e-1 4.455751866567e-1 7.501193536059e-1 4.655914492875e-1 5.067498947099e-1 1.873586800722e-1 4.913993968124e-1 4.752588754430e-2 3.454757459685e-2 5.680291595129e-3 2.800131859653e-2 4.778945290953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023262462879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956375173525e-1 5.074435215863e-1 4.662640845848e-1 7.704303791010e-1 4.537729837833e-1 4.765479953582e-1 1.799992098417e-1 5.109397664882e-1 4.621393871724e-2 2.642625532162e-2 4.740138789593e-3 3.552558421032e-2 4.932108774453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982366986895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898546916279e-1 5.888260057025e-1 3.882966802830e-1 5.754780071338e-1 4.046631915026e-1 5.459145763366e-1 2.906505458072e-1 5.180921510965e-1 4.901976285472e-2 6.090863059483e-2 6.179133184502e-2 5.531553067524e-2 5.355588143468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977152125354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850198159349e-1 5.933703612927e-1 3.843036218047e-1 5.827418419911e-1 3.828173068425e-1 5.526823265518e-1 2.823274082796e-1 5.316530061748e-1 5.079863749824e-2 5.853696047468e-2 6.086722402580e-2 5.928705647524e-2 5.274655800761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977678137434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934421634075e-1 5.839524240217e-1 3.829188508411e-1 5.892823336793e-1 3.974449923440e-1 5.471960624981e-1 2.896929050950e-1 5.153658234558e-1 4.972006228907e-2 6.005561164074e-2 6.228578582237e-2 5.313501457763e-2 5.318610776151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986087003006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902358046505e-1 5.854781121760e-1 3.970429093863e-1 5.753396201895e-1 3.873672666140e-1 5.398664418156e-1 3.036801177590e-1 5.203040107453e-1 5.147049479845e-2 6.148726249897e-2 6.307895950792e-2 5.768616190444e-2 5.304984096032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036810174771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090105342822e-1 5.038354191161e-1 4.740623754993e-1 7.728746060009e-1 4.734094671486e-1 4.724802115197e-1 1.748100084894e-1 4.956421436365e-1 4.686264353025e-2 2.663538030982e-2 8.356114298450e-3 3.023331868530e-2 4.859795225500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997324043612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738787760930e-1 5.193386438160e-1 4.435385721330e-1 7.515274016264e-1 4.477079788949e-1 4.998965410216e-1 1.847864196361e-1 5.074427706479e-1 4.665701199785e-2 3.460616383722e-2 2.065448921799e-3 3.747849049388e-2 4.839982449280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996428065747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754559714533e-1 5.191714175808e-1 4.492015065184e-1 7.526011178754e-1 4.323325634887e-1 5.041374153058e-1 1.805177126855e-1 5.155305449681e-1 4.767696857190e-2 3.414536746496e-2 2.352610523037e-3 3.576040277189e-2 4.754446653947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012855461271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912695843683e-1 5.113915613804e-1 4.455914820802e-1 7.505795474451e-1 4.730522082352e-1 5.126740321830e-1 1.880735962636e-1 4.761367764314e-1 4.958640232375e-2 3.487339543619e-2 6.029662580178e-3 2.813289163178e-2 4.546432091168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011824739994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904451104859e-1 5.118731630796e-1 4.475587143521e-1 7.583651300847e-1 4.671065025479e-1 5.126392107788e-1 1.834311629022e-1 4.777336356820e-1 4.981265403670e-2 3.390405380926e-2 5.481856321731e-3 2.796161803488e-2 4.551192787852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975822065846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932819753821e-1 5.863359254110e-1 3.828681379185e-1 5.791792505568e-1 3.895787036412e-1 5.518872828897e-1 2.886733658797e-1 5.257460103251e-1 5.016871909911e-2 5.956390586632e-2 6.540274595404e-2 5.169652756535e-2 5.143951535667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997668103415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784018284748e-1 5.174322417008e-1 4.538525616766e-1 7.529824001041e-1 4.428414671080e-1 5.048234664479e-1 1.830122758317e-1 4.982465683959e-1 4.906091133601e-2 3.678056880845e-2 2.771948047367e-3 3.228947341525e-2 4.517239206856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998522554623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766950494175e-1 5.181216775521e-1 4.430675555448e-1 7.614924874548e-1 4.459197612509e-1 5.033405832137e-1 1.779441580328e-1 5.075355170796e-1 4.700880250418e-2 3.314892515953e-2 2.485650292754e-3 3.429858708275e-2 4.746380003749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997704889356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749070144867e-1 5.202636280128e-1 4.394941679056e-1 7.540884906104e-1 4.496649562140e-1 5.093924432231e-1 1.771595869599e-1 5.065367628009e-1 4.692119758402e-2 3.534894152859e-2 1.948543645998e-3 3.396417683759e-2 4.801497954671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998154556396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799188199427e-1 5.173696549990e-1 4.496445951373e-1 7.618192443711e-1 4.391526082410e-1 5.038170522342e-1 1.746816584249e-1 5.074327869217e-1 4.801698872634e-2 3.524497223330e-2 2.005419218266e-3 3.245659049873e-2 4.659416544735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997985597605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823834122434e-1 5.165763391876e-1 4.483355732302e-1 7.618698698048e-1 4.459943362886e-1 5.003695521022e-1 1.703586429086e-1 5.062720715659e-1 4.666146013148e-2 3.602338649119e-2 1.875141275805e-3 3.355246921068e-2 4.771334316412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997252743144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841799602417e-1 5.151387039389e-1 4.481592996927e-1 7.662938071640e-1 4.472900040182e-1 5.079522370315e-1 1.672809993649e-1 4.976007587442e-1 4.831989137288e-2 3.519044739797e-2 1.838444797471e-3 3.242126114760e-2 4.558692823242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996270545377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828971227302e-1 5.164109504921e-1 4.413840491348e-1 7.605113447566e-1 4.493683996009e-1 5.137457039018e-1 1.686722340464e-1 4.985826643065e-1 4.893695702535e-2 3.622633939133e-2 1.590186651717e-3 3.227922420979e-2 4.566536912952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991420662278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777677817655e-1 5.181231885114e-1 4.471507874756e-1 7.455105625859e-1 4.440037825984e-1 5.088019472346e-1 1.862448056255e-1 4.980344787216e-1 4.937849838287e-2 3.604311112557e-2 2.552771251116e-3 3.201298653113e-2 4.579596046838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011579373041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932742583119e-1 5.102818197061e-1 4.740482033478e-1 7.510029771791e-1 4.404376925837e-1 4.715900350285e-1 1.870645096709e-1 5.219629829029e-1 4.604201216021e-2 2.556112832816e-2 6.164297945934e-3 3.549996269834e-2 4.864949317734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000194589704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765916634798e-1 5.184080966942e-1 4.455512889710e-1 7.627194112048e-1 4.467096009525e-1 5.035946953301e-1 1.759326482683e-1 5.050570192078e-1 4.737114191976e-2 3.363750849649e-2 1.868904914569e-3 3.525862580236e-2 4.749398446233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993650798041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808410467720e-1 5.178431816367e-1 4.493372812246e-1 7.494413589214e-1 4.452167668557e-1 4.995585980809e-1 1.812445371541e-1 5.066652999679e-1 4.706611668222e-2 3.272395588152e-2 3.508762559213e-3 3.301625245252e-2 4.718763985233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016212134136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004550715369e-1 5.047188162660e-1 4.909534484445e-1 7.489645348502e-1 4.469847056021e-1 4.549215685092e-1 1.928214694167e-1 5.152869904398e-1 4.535705663964e-2 2.530201708814e-2 7.832845582951e-3 3.485562498496e-2 4.775798477488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990562491796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752995614891e-1 5.196286708105e-1 4.414485481255e-1 7.488231570971e-1 4.402908120085e-1 5.109666474755e-1 1.817909942298e-1 5.060881834689e-1 4.805691233600e-2 3.628349354195e-2 2.884599050957e-3 3.267936931909e-2 4.632154284322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992795179028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775383289082e-1 5.201595394554e-1 4.432513497286e-1 7.511732210301e-1 4.433823463817e-1 5.045491834498e-1 1.778807144117e-1 5.108895611039e-1 4.748459863280e-2 3.247941813280e-2 2.448801756230e-3 3.363100813300e-2 4.792710790338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996906567046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758372024344e-1 5.200816945926e-1 4.508774702612e-1 7.524116638160e-1 4.413640047383e-1 5.000448152644e-1 1.777442946591e-1 5.108330794055e-1 4.717920430324e-2 3.239582491306e-2 2.429665512343e-3 3.803729142787e-2 4.767035571782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026113492741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035866943650e-1 5.008188471505e-1 4.753771133943e-1 7.800590627680e-1 4.522991577481e-1 4.672300127657e-1 1.763620995098e-1 5.087196382747e-1 4.558918404669e-2 2.665227383343e-2 5.882080194402e-3 3.526517821277e-2 4.827215047773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993639772895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766908785407e-1 5.191410907487e-1 4.387381790500e-1 7.548438509860e-1 4.431334872388e-1 5.112171591550e-1 1.777779003497e-1 5.089710014115e-1 4.691707139611e-2 3.460388133214e-2 1.713893215821e-3 3.235840134754e-2 4.753297812317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995745326797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775827736405e-1 5.178899798589e-1 4.407242367487e-1 7.614436574758e-1 4.424048427675e-1 5.074293105966e-1 1.775826520832e-1 5.083869939536e-1 4.754039481129e-2 3.299699511879e-2 2.116723532407e-3 3.244761438028e-2 4.719915182933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001174013711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812335611783e-1 5.168272174075e-1 4.528212466172e-1 7.520896722500e-1 4.434057118668e-1 5.022934607843e-1 1.759123323815e-1 5.077208430006e-1 4.810566779108e-2 3.395447920237e-2 2.510468849808e-3 3.737082012980e-2 4.692853225130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022937106958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022381858649e-1 5.041659358207e-1 4.802289226794e-1 7.615860208134e-1 4.530542554677e-1 4.644612417166e-1 1.843874022055e-1 5.120492855159e-1 4.518884887416e-2 2.549744777465e-2 6.525985571485e-3 3.519052648700e-2 4.836304816627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994622593168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792860720345e-1 5.187176794265e-1 4.483289672393e-1 7.511749317269e-1 4.452331704585e-1 5.069364874127e-1 1.761624355439e-1 5.035043287166e-1 4.839959423155e-2 3.520606042078e-2 2.711322214240e-3 3.251056699334e-2 4.645097674890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993482034663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772899037531e-1 5.192441261760e-1 4.412756090379e-1 7.562101541231e-1 4.414626698466e-1 5.077196310515e-1 1.745963749515e-1 5.127420769228e-1 4.690878525523e-2 3.298311081414e-2 1.848854794710e-3 3.303127773790e-2 4.816946019838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993075749715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757908798080e-1 5.202911869629e-1 4.443781237422e-1 7.512806434336e-1 4.426924476719e-1 5.043702121156e-1 1.795547404959e-1 5.096923206675e-1 4.769148006786e-2 3.334491830733e-2 2.888252838893e-3 3.387982938768e-2 4.722071421572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994893685584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759666134225e-1 5.184180508337e-1 4.513380715014e-1 7.494815973345e-1 4.437791716285e-1 5.018853677792e-1 1.866785444905e-1 5.004378543600e-1 4.878185008518e-2 3.603498700762e-2 3.564187930128e-3 3.300979597315e-2 4.551759323781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009236441271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891444347875e-1 5.118818183763e-1 4.639250788145e-1 7.616367455683e-1 4.408979612411e-1 4.763718919111e-1 1.820449842479e-1 5.218449197818e-1 4.608915259945e-2 2.624783803652e-2 5.400184983449e-3 3.489457702959e-2 4.885685389324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997400605971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771716345232e-1 5.186996283937e-1 4.449474907798e-1 7.530015926808e-1 4.473206057274e-1 5.084781568664e-1 1.786837836881e-1 5.037368836710e-1 4.806558444511e-2 3.405776025767e-2 2.629976476584e-3 3.411485453486e-2 4.649265392624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995523756005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786608094704e-1 5.186928859098e-1 4.433991192713e-1 7.608584380359e-1 4.459076844790e-1 5.100680223944e-1 1.719924034490e-1 5.028866559584e-1 4.843624349622e-2 3.413638823019e-2 1.760714579267e-3 3.223756759468e-2 4.648682313630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002003963586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753224939957e-1 5.199931450342e-1 4.482997740661e-1 7.615213334012e-1 4.467647454933e-1 4.974867159121e-1 1.791577723610e-1 5.058862291794e-1 4.656238095218e-2 3.645376250024e-2 2.392327976685e-3 3.396836537038e-2 4.819491734357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001697614265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822384310484e-1 5.160729003559e-1 4.465987796557e-1 7.594387542871e-1 4.508738458897e-1 4.987892092892e-1 1.747454385318e-1 5.059204290105e-1 4.652475763204e-2 3.383265359531e-2 2.351984758581e-3 3.637646166958e-2 4.793396854157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995125058720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732593222611e-1 5.208650148803e-1 4.422732878580e-1 7.492539764462e-1 4.371881724809e-1 5.112115265804e-1 1.825756478345e-1 5.101839003690e-1 4.856250295809e-2 3.444758493571e-2 2.346130522809e-3 3.613010887076e-2 4.682788272252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012101809699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933008767601e-1 5.102959327726e-1 4.371772065090e-1 7.518465825006e-1 4.712257639353e-1 5.153437632351e-1 1.884677708135e-1 4.823084422886e-1 4.799404128859e-2 3.431953844097e-2 5.889050560318e-3 2.685905774210e-2 4.707378285255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981583878461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859275353335e-1 5.895716769802e-1 3.809754568036e-1 5.746791372484e-1 3.947923976052e-1 5.550834483151e-1 2.970045068585e-1 5.211160996267e-1 5.043736971535e-2 6.146873299281e-2 6.487734377538e-2 5.292787799477e-2 5.272229521139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015361460172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882628702935e-1 5.128249766472e-1 4.701546507968e-1 7.610042682079e-1 4.439267573634e-1 4.752126497639e-1 1.817425899638e-1 5.173156830139e-1 4.620144313287e-2 2.571512496292e-2 5.141385557614e-3 3.899670037551e-2 4.886236009242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016360775193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915435635752e-1 5.113765914284e-1 4.734762061639e-1 7.622061530857e-1 4.347535962824e-1 4.734284002062e-1 1.789661668599e-1 5.253728060604e-1 4.647381646305e-2 2.614869834741e-2 4.707565583956e-3 3.888634399511e-2 4.902086714119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979366215655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864016742423e-1 5.886887150323e-1 3.870349080601e-1 5.853684499803e-1 3.814122720827e-1 5.481241432646e-1 2.941949426288e-1 5.263271574323e-1 5.137534540781e-2 5.938876924215e-2 6.077175949398e-2 5.618006903083e-2 5.409800975710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014290873096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934148272818e-1 5.091470764540e-1 4.388067589554e-1 7.580068043168e-1 4.655615284598e-1 5.135874896665e-1 1.873602024743e-1 4.872536953983e-1 4.757979988838e-2 3.329737675125e-2 5.350201135428e-3 2.763410798779e-2 4.729100432643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009135631314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896638701067e-1 5.100252820051e-1 4.543698389986e-1 7.590117606159e-1 4.405747832481e-1 5.069456853304e-1 1.843240947029e-1 5.011854517278e-1 4.903233610469e-2 3.232425782095e-2 5.435127360827e-3 2.956011290808e-2 4.668303038425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997125232362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746918158279e-1 5.205465682391e-1 4.339484809778e-1 7.541585926031e-1 4.543760408881e-1 5.109808621168e-1 1.770297586129e-1 5.060205340789e-1 4.651407682189e-2 3.435384365952e-2 2.237460253102e-3 3.351222670764e-2 4.875497157502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995749782197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737913371121e-1 5.200620609173e-1 4.347396350209e-1 7.563211646617e-1 4.538706417037e-1 5.096001049120e-1 1.774689805565e-1 5.054175068790e-1 4.599373310043e-2 3.407464905480e-2 2.540526562701e-3 3.310484449066e-2 4.876459722550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015875896814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954763172120e-1 5.093901173983e-1 4.617926773868e-1 7.565970149036e-1 4.472886600721e-1 5.106287684899e-1 1.811086069221e-1 4.899923153229e-1 5.023821825553e-2 3.449827343290e-2 4.515825542194e-3 2.847652521588e-2 4.587257665942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036963954756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046134057272e-1 5.098457126616e-1 4.723598698925e-1 7.656452560944e-1 4.995009806389e-1 4.981460607664e-1 1.735212678629e-1 4.520252870201e-1 4.957056171475e-2 3.047208570874e-2 1.080937507952e-2 2.464719455167e-2 4.580689703779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978738022725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885525133544e-1 5.896092436070e-1 3.866898011715e-1 5.695640326028e-1 3.986708532799e-1 5.216757929209e-1 2.875191949767e-1 5.568101834201e-1 5.342502688484e-2 5.150632460428e-2 6.292094376792e-2 6.257024325172e-2 4.922386888241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996250361314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966721068622e-1 5.847075152312e-1 3.952846045207e-1 5.834099350323e-1 4.009592842300e-1 5.091896086481e-1 2.951215572256e-1 5.460112402019e-1 5.663949150071e-2 5.799440468734e-2 5.965254008421e-2 6.236335352967e-2 4.824471955947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024859173951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007575226946e-1 5.073355996950e-1 4.667616293639e-1 7.536601528463e-1 4.631858489162e-1 5.006466046223e-1 1.835588748658e-1 4.843572010127e-1 4.928676759666e-2 3.357623203816e-2 5.269034124358e-3 2.957230861194e-2 4.689139756285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986203593645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997121711130e-1 5.816858701914e-1 3.979746972886e-1 5.969388874490e-1 3.795913064484e-1 5.376029763063e-1 2.920671159197e-1 5.225904616155e-1 5.239898241732e-2 5.648930513805e-2 5.548626133249e-2 5.909985007060e-2 5.456570835494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974101896715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868136821742e-1 5.912289571273e-1 3.852200406093e-1 5.505717558075e-1 4.079741815278e-1 5.464810571713e-1 3.022672917779e-1 5.193232183179e-1 4.693704408270e-2 6.308000251671e-2 6.904404223375e-2 5.174507499187e-2 5.341554837712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021716060269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027614786137e-1 5.037838315078e-1 4.697771428105e-1 7.643921005595e-1 4.540684236109e-1 4.736769981275e-1 1.824865587466e-1 5.081294913814e-1 4.595905270234e-2 2.604457336725e-2 5.949948907779e-3 3.563816342687e-2 4.904829650700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993134274795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785045111857e-1 5.176986287800e-1 4.563200989408e-1 7.548866034596e-1 4.411592356109e-1 4.945401392927e-1 1.796001321888e-1 5.056294076045e-1 4.766883795941e-2 3.108742173556e-2 3.380287694055e-3 3.616389974127e-2 4.649507060174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975721947535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891682462474e-1 5.905589354672e-1 3.826493951392e-1 5.700384877267e-1 4.139928382406e-1 5.499833205678e-1 2.851665723522e-1 5.171175434776e-1 4.743714291093e-2 6.074171101266e-2 6.467459945849e-2 5.047836808967e-2 5.371478684472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998500999301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012785417163e-1 5.806178099989e-1 3.964989641437e-1 5.963630990699e-1 3.931060218513e-1 5.371069209194e-1 2.942038067294e-1 5.156047227644e-1 5.176277735551e-2 5.899110245162e-2 5.991580226356e-2 5.849509807944e-2 5.455633195738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018961341338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991092554228e-1 5.051697759657e-1 4.920614406250e-1 7.529009003194e-1 4.489487423545e-1 4.530454099870e-1 1.922379239790e-1 5.148092168236e-1 4.517517073170e-2 2.440561894529e-2 7.767124595881e-3 3.561834862975e-2 4.771241295875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995733318882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829434886671e-1 5.168716054951e-1 4.484955658159e-1 7.540139926651e-1 4.484772634769e-1 4.984544975763e-1 1.780388326485e-1 5.050362730019e-1 4.696408763139e-2 3.217512952108e-2 3.209231162067e-3 3.378459044211e-2 4.726876077872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975935279715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852757600426e-1 5.908968221523e-1 3.917082748036e-1 5.699868688253e-1 3.906540000635e-1 5.461575922701e-1 2.949405473763e-1 5.265935403281e-1 4.883163043525e-2 5.903163205164e-2 6.514375858554e-2 5.388503233610e-2 5.282982044461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027148743546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017777873797e-1 5.084575056995e-1 4.381984203361e-1 7.633744554058e-1 5.035926869437e-1 5.169269528881e-1 1.796058000708e-1 4.549105088852e-1 4.881781109971e-2 3.165440860609e-2 9.969390364053e-3 2.369796536825e-2 4.616505049900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994315344841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775956734513e-1 5.177861736751e-1 4.550351500390e-1 7.442195601012e-1 4.383156268039e-1 5.050246087087e-1 1.886773163781e-1 5.010722091880e-1 4.947579680782e-2 3.559805621612e-2 3.503944076505e-3 3.271519665114e-2 4.529603274346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990474422881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768182643715e-1 5.199803709015e-1 4.474568424841e-1 7.523853105821e-1 4.451961623865e-1 5.033380675586e-1 1.771102091462e-1 5.044598181595e-1 4.768917319975e-2 3.310661142611e-2 2.959304124268e-3 3.327664676279e-2 4.669764177834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034056564642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.119456519360e-1 5.018539846079e-1 4.600116896868e-1 7.542595312952e-1 4.817656901055e-1 5.045941719798e-1 1.903078531576e-1 4.684567089300e-1 4.893065666491e-2 2.947688294641e-2 1.066733046411e-2 2.609902094027e-2 4.568739192739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987916462202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819319655463e-1 5.890165954845e-1 3.910875500703e-1 5.767709835325e-1 3.894218272719e-1 5.402963006008e-1 3.078560374419e-1 5.203075334685e-1 5.038098238952e-2 6.315096008774e-2 6.213000215640e-2 5.924740888787e-2 5.631831526412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021399535383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025877999204e-1 5.045777780064e-1 4.760613809334e-1 7.533492858459e-1 4.547209535986e-1 4.675667620255e-1 1.896278657187e-1 5.105862421829e-1 4.556104067674e-2 2.567268624983e-2 6.609834887514e-3 3.575177359088e-2 4.872613174666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019393956642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961624137528e-1 5.068417134416e-1 4.658575836375e-1 7.559291107700e-1 4.539716127808e-1 4.932167011585e-1 1.930532702769e-1 4.917674591148e-1 4.816497198008e-2 3.089716327132e-2 6.711801279494e-3 3.094159150164e-2 4.587856367698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014000015174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899836747559e-1 5.096224760153e-1 4.598921866615e-1 7.621858521841e-1 4.482414945402e-1 4.951271927068e-1 1.900773263519e-1 4.954640679133e-1 4.814501022314e-2 3.137142604197e-2 6.495531952348e-3 3.096852419846e-2 4.642525162928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988763762753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938475209242e-1 5.833300275105e-1 3.895691798864e-1 5.832982643382e-1 3.953924501705e-1 4.927124246885e-1 2.966523986957e-1 5.670414477912e-1 5.374831517392e-2 5.087665718167e-2 6.528397730327e-2 6.553073156257e-2 5.148036752644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991561940419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015611504133e-1 5.802179197546e-1 3.955718647551e-1 5.916847911361e-1 4.041638674378e-1 4.831984612405e-1 2.964357686439e-1 5.545684247504e-1 5.518458996299e-2 5.299066510422e-2 6.208594702968e-2 6.344070434925e-2 5.045778584138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006092954422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920027378945e-1 5.107530318962e-1 4.548635699543e-1 7.503290728549e-1 4.417927365650e-1 5.015849295966e-1 1.923613359529e-1 4.978147367279e-1 4.877283797941e-2 3.272096086613e-2 6.034432403611e-3 3.074048244274e-2 4.632208928823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017525085368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875585025048e-1 5.127527731752e-1 4.667117896648e-1 7.620794355391e-1 4.422342241995e-1 4.807373848721e-1 1.826047075795e-1 5.203107603359e-1 4.662393914013e-2 2.614269963344e-2 4.880639145724e-3 3.595837324166e-2 4.892985633648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996874536867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749782848821e-1 5.209208844411e-1 4.344525192739e-1 7.531724388583e-1 4.457054792234e-1 5.103248208909e-1 1.803303113462e-1 5.091907154626e-1 4.711192771574e-2 3.386563350018e-2 2.491446422669e-3 3.579401283083e-2 4.853606201860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995653232409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756705033593e-1 5.207082955218e-1 4.470496739947e-1 7.494858412356e-1 4.439787558499e-1 5.002634780979e-1 1.818243161052e-1 5.092570213300e-1 4.668796006632e-2 3.374985052010e-2 3.527878236269e-3 3.494687936984e-2 4.850277872202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016259464729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940516064523e-1 5.092453526136e-1 4.659957205753e-1 7.619152336568e-1 4.426457310588e-1 4.802346883438e-1 1.805676089424e-1 5.193763169650e-1 4.619154670116e-2 2.671678672458e-2 4.738083214602e-3 3.560487022370e-2 4.897591925726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994087412962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727358448830e-1 5.222012616857e-1 4.439108941021e-1 7.489650449893e-1 4.411899678555e-1 5.121363839140e-1 1.791307483321e-1 5.080808073913e-1 4.855399315711e-2 3.448235424708e-2 2.275484977394e-3 3.357802517438e-2 4.684660225248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992107142133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744992358270e-1 5.208060069941e-1 4.457615422274e-1 7.508913101146e-1 4.336940051952e-1 5.036850220546e-1 1.792155980988e-1 5.182065217435e-1 4.757027452157e-2 3.321473544818e-2 2.364481382218e-3 3.444098284248e-2 4.775742568286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996766908209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790715120409e-1 5.176494256352e-1 4.458184771663e-1 7.628994054232e-1 4.436080611141e-1 5.037764933784e-1 1.730886438665e-1 5.066058705999e-1 4.715339569283e-2 3.314417699618e-2 1.822441927231e-3 3.478042592949e-2 4.734857843911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997041241473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818234952154e-1 5.168597052686e-1 4.440640582418e-1 7.620110285664e-1 4.443351481887e-1 5.068555890527e-1 1.713320341281e-1 5.067294367841e-1 4.696380349050e-2 3.281654770598e-2 1.804591277490e-3 3.400948447744e-2 4.743631907621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020220315556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949432700880e-1 5.086094353758e-1 4.654095929194e-1 7.608003019752e-1 4.467838314172e-1 5.045624237593e-1 1.809612700045e-1 4.927804346549e-1 5.009102350890e-2 3.520450824972e-2 4.928055093402e-3 2.899143258322e-2 4.615473592685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993689130260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738408869198e-1 5.203499607467e-1 4.373999695328e-1 7.532195083859e-1 4.535426592396e-1 5.112242726567e-1 1.811183043305e-1 4.979143733982e-1 4.749016331415e-2 3.573813448689e-2 2.901886766288e-3 3.178864922495e-2 4.716036125745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017769023872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954539210534e-1 5.074609334708e-1 4.568676098790e-1 7.472419982764e-1 4.775071462878e-1 5.047106473654e-1 1.944115158456e-1 4.721037862402e-1 4.746104379098e-2 3.206786430899e-2 7.655995330536e-3 2.855261719743e-2 4.627394482538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298831529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032714015222e-1 5.787672661749e-1 4.022070020332e-1 5.967777367610e-1 3.921712806152e-1 5.061043580402e-1 2.940043032925e-1 5.437261809363e-1 5.741856544575e-2 6.022844634136e-2 5.713309417641e-2 5.653204497941e-2 4.895715121057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019452900102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909509244893e-1 5.134628310153e-1 4.697901790530e-1 7.552319235462e-1 4.708156345562e-1 4.948546191726e-1 1.853052897879e-1 4.765320514342e-1 4.832967307986e-2 3.343753860551e-2 7.144212300180e-3 2.708336888501e-2 4.651465417647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974973644704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879308133813e-1 5.912856471779e-1 4.146879225874e-1 5.545861013775e-1 3.858946899467e-1 5.087716749901e-1 2.950596614246e-1 5.585711581617e-1 5.192591085997e-2 4.813440751522e-2 6.745092625981e-2 6.388600178817e-2 4.678872923351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992188036289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954528313763e-1 5.846858850707e-1 3.895807848883e-1 5.999570043572e-1 3.878420862664e-1 5.183039832470e-1 2.900659089162e-1 5.452655487734e-1 5.874529627457e-2 6.237132232932e-2 5.545568115263e-2 5.504599231610e-2 4.941571132099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018671237451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948134426435e-1 5.075857973171e-1 4.530246745233e-1 7.535136028483e-1 4.820867505476e-1 5.088996716772e-1 1.905940522825e-1 4.670179862324e-1 4.777791771640e-2 3.310746174698e-2 7.258606180693e-3 2.738298848466e-2 4.560828525011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993106587710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811478846397e-1 5.171757202058e-1 4.484329836030e-1 7.586922169251e-1 4.394425591930e-1 5.030471054276e-1 1.733030235919e-1 5.106081111200e-1 4.736717599649e-2 3.177854704926e-2 2.069454252664e-3 3.263553613384e-2 4.740626957179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991213654951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762051521262e-1 5.196818159513e-1 4.368432643660e-1 7.475240957661e-1 4.466563079388e-1 5.095966639450e-1 1.833947922216e-1 5.068171153151e-1 4.624826723529e-2 3.304929800374e-2 2.814904646350e-3 3.364665503334e-2 4.873532240273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994753596463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787470352781e-1 5.193857875858e-1 4.409775884059e-1 7.489691776933e-1 4.515117424598e-1 5.051217468425e-1 1.803687740565e-1 5.050785655167e-1 4.577083258991e-2 3.311480628201e-2 3.244185585488e-3 3.364648784109e-2 4.881686632636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993993179930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771838135839e-1 5.189279218418e-1 4.497866800647e-1 7.536645543572e-1 4.361239554578e-1 5.074202282291e-1 1.780802027996e-1 5.079772628803e-1 4.832855967850e-2 3.329010572706e-2 2.766589121687e-3 3.364608076550e-2 4.679722542262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994549568956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826542426950e-1 5.163979220322e-1 4.467009852509e-1 7.608017161725e-1 4.467155228057e-1 5.007657000389e-1 1.718762916673e-1 5.071120257836e-1 4.649228788352e-2 3.251145172070e-2 2.047237743384e-3 3.259651098165e-2 4.787767418077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995512431620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818166453031e-1 5.170703322537e-1 4.451322952285e-1 7.597809271664e-1 4.458661973174e-1 5.074472813759e-1 1.726281523369e-1 5.048550515965e-1 4.729434148109e-2 3.221374530046e-2 1.800071191532e-3 3.230067641679e-2 4.730671465196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994621049365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785647410337e-1 5.181224515972e-1 4.481878803148e-1 7.540585838109e-1 4.454284261590e-1 5.034454318057e-1 1.799453026079e-1 5.031280418526e-1 4.790683124134e-2 3.257848982438e-2 3.018816991619e-3 3.359145988171e-2 4.664459224403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018858974218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970752560538e-1 5.077763316866e-1 4.791317034986e-1 7.464764501871e-1 4.471639415525e-1 4.687097845409e-1 1.916583087360e-1 5.176916566763e-1 4.583223632990e-2 2.508986256857e-2 6.954174735197e-3 3.680314925928e-2 4.849611839345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996055646131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785724901386e-1 5.187266513748e-1 4.447108103158e-1 7.563832444017e-1 4.485922515242e-1 5.054907837017e-1 1.767953960496e-1 5.025849213993e-1 4.796702162830e-2 3.331351570061e-2 2.450759310336e-3 3.374029435546e-2 4.672750623097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995637091619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799815036294e-1 5.173536066335e-1 4.501779752611e-1 7.574871532160e-1 4.416648633337e-1 5.029088267814e-1 1.771169258908e-1 5.048353026238e-1 4.802648889721e-2 3.371948307709e-2 2.689383105646e-3 3.302713148079e-2 4.664844768863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018581182400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974972576705e-1 5.077424079226e-1 4.493596424775e-1 7.575401191105e-1 4.751415415641e-1 5.032241716480e-1 1.850656271356e-1 4.807846977073e-1 4.754282459758e-2 3.295255306856e-2 5.697894199128e-3 2.887306681187e-2 4.715937848675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988694912699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946935267406e-1 5.868129372621e-1 3.844494301360e-1 5.903510601627e-1 4.009995318192e-1 5.449413882754e-1 2.879947659552e-1 5.157796660423e-1 5.016531326753e-2 6.205803777837e-2 5.766526112293e-2 5.753173610477e-2 5.525225803220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995911922184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736677029177e-1 5.207793613892e-1 4.485615969137e-1 7.570612820652e-1 4.397630024267e-1 5.003413635714e-1 1.802316811555e-1 5.088360110234e-1 4.764270270955e-2 3.423990351848e-2 2.088585169352e-3 3.526148813518e-2 4.743724118840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008611842397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888714803304e-1 5.131266379662e-1 4.728580379090e-1 7.572845887785e-1 4.451904040621e-1 4.685722364790e-1 1.827814822700e-1 5.186464060759e-1 4.571989951051e-2 2.523434482465e-2 6.032984587807e-3 3.535479562521e-2 4.893854397729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973238496080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943950332541e-1 5.879292886847e-1 3.986302948607e-1 5.726495058502e-1 3.861603971447e-1 5.438750162352e-1 2.829933698982e-1 5.291017981837e-1 4.973756021521e-2 5.644305600274e-2 6.370356799123e-2 5.634343083925e-2 5.127617692010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037179320310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146277985871e-1 4.994099896247e-1 4.781174043678e-1 7.690860868588e-1 4.706464407268e-1 4.683938741266e-1 1.802982951908e-1 4.958852212706e-1 4.668677354698e-2 2.648038652042e-2 9.504242877638e-3 2.992008104884e-2 4.812272556313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023946733622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927248494799e-1 5.104811194480e-1 4.481548953494e-1 7.685775421938e-1 4.736448838183e-1 5.016237833472e-1 1.769396461276e-1 4.862853932609e-1 4.711428931708e-2 3.652785982714e-2 5.327105461191e-3 2.844442905049e-2 4.810093694062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004371533820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800298895001e-1 5.156740257338e-1 4.428780394730e-1 7.680380048176e-1 4.516281644092e-1 5.033183500875e-1 1.749487176396e-1 5.011111628700e-1 4.659440179160e-2 3.475593797124e-2 1.821108609866e-3 3.582090058132e-2 4.775283033558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000141523586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756130270965e-1 5.183457985201e-1 4.454328735191e-1 7.521661379797e-1 4.485279435861e-1 5.001401121067e-1 1.849882656609e-1 5.063612444202e-1 4.690903672954e-2 3.486620412751e-2 2.722797735389e-3 3.622130053317e-2 4.784678157082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992802310089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746659032762e-1 5.211176286954e-1 4.432094942639e-1 7.473729747479e-1 4.388307318205e-1 5.125255096101e-1 1.817709031073e-1 5.063424435896e-1 4.917109667100e-2 3.386657804583e-2 2.374869945773e-3 3.499099758118e-2 4.656317873464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980433422393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929728907827e-1 5.846139319639e-1 3.870813485148e-1 5.896179333046e-1 3.945389222770e-1 5.473751553642e-1 2.871511920879e-1 5.189899021650e-1 5.031541757277e-2 5.986216534580e-2 5.940631189599e-2 5.500246029766e-2 5.350579082037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990132290077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895083629112e-1 5.863264497863e-1 3.884677471736e-1 5.797567751182e-1 3.918711661913e-1 5.475855384368e-1 2.975866480441e-1 5.218146018050e-1 5.074464480989e-2 6.158217498272e-2 6.479529792286e-2 5.699038702657e-2 5.310249586873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013181130722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912609272371e-1 5.119432801773e-1 4.694515578594e-1 7.598631636709e-1 4.420798417774e-1 4.736790399851e-1 1.817561766575e-1 5.219587841753e-1 4.656286791926e-2 2.541343004382e-2 5.272780236272e-3 3.520258748602e-2 4.873669349657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996424437755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774546273130e-1 5.186904148364e-1 4.439686509013e-1 7.550224665727e-1 4.466440429511e-1 5.077498370389e-1 1.781018527829e-1 5.044690515730e-1 4.803458041802e-2 3.351641102558e-2 2.351872889830e-3 3.374152347191e-2 4.667910598042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998079126163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796682284714e-1 5.182074939292e-1 4.437514581812e-1 7.593777432391e-1 4.439474346038e-1 5.062962041137e-1 1.748317267675e-1 5.084256193945e-1 4.714975079544e-2 3.289431632815e-2 1.811223720637e-3 3.359493107053e-2 4.812299554728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013039872801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915782659885e-1 5.101756341213e-1 4.417499751692e-1 7.566271436851e-1 4.724163725958e-1 5.126805154833e-1 1.843661630671e-1 4.820093520787e-1 4.783463268796e-2 3.356009075554e-2 5.340116499931e-3 2.771831340013e-2 4.698329726839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994229860855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780074600668e-1 5.194031332533e-1 4.477207395586e-1 7.548261616790e-1 4.420499371709e-1 5.088575948476e-1 1.753689978943e-1 5.035876127114e-1 4.859711930139e-2 3.376051407184e-2 2.409346996862e-3 3.323588320073e-2 4.640536010258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993570499618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790596957250e-1 5.189630712144e-1 4.395837566471e-1 7.512577941064e-1 4.491832258813e-1 5.065862768472e-1 1.787841201075e-1 5.061636177115e-1 4.600928933343e-2 3.343768420385e-2 2.817928086338e-3 3.291666159412e-2 4.880737816029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980910221876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922252435730e-1 5.855743888318e-1 4.168597611917e-1 5.677430728606e-1 3.899959741067e-1 4.997630600560e-1 2.930484505665e-1 5.565450512902e-1 5.257567020202e-2 4.872105139962e-2 6.754185802700e-2 6.324096854714e-2 4.707567122336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016043529383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950422833317e-1 5.098943814656e-1 4.611178527818e-1 7.536711635896e-1 4.627434024431e-1 5.021948027766e-1 1.851478943607e-1 4.848047432406e-1 4.760898995127e-2 3.230022638953e-2 6.480855057667e-3 2.827826792939e-2 4.675866606501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997564098898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766777566211e-1 5.189882079107e-1 4.423422298336e-1 7.593047137123e-1 4.424940819145e-1 5.089031424430e-1 1.753322724096e-1 5.093806001578e-1 4.759635994665e-2 3.473399787491e-2 1.646377772957e-3 3.258340289414e-2 4.758095540623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001621935667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802221020692e-1 5.162159002769e-1 4.479419841109e-1 7.648671670427e-1 4.423376528911e-1 5.063890508775e-1 1.745746624002e-1 5.042371866516e-1 4.830178565426e-2 3.562319985192e-2 1.811598279452e-3 3.276690554146e-2 4.633274001942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994873912966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750654270883e-1 5.198750480081e-1 4.377317577176e-1 7.529948628305e-1 4.490984314303e-1 5.132506308499e-1 1.790628540960e-1 5.014847436289e-1 4.769437022644e-2 3.612284380837e-2 2.418883526133e-3 3.280403041890e-2 4.727002933670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019094540736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976059853737e-1 5.062210396635e-1 4.652588274239e-1 7.674933711311e-1 4.529481056365e-1 5.021890913212e-1 1.788967701691e-1 4.857061534633e-1 4.941085966576e-2 3.349925615678e-2 5.607893880929e-3 2.893602552436e-2 4.532116132594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002447010798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823781086490e-1 5.160963747749e-1 4.512123809131e-1 7.618180195899e-1 4.408303664472e-1 5.077257709621e-1 1.728999557366e-1 5.032760403701e-1 4.928362303299e-2 3.661577748986e-2 1.860653599637e-3 3.296948811078e-2 4.548045112229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999732789705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758555203810e-1 5.193019046429e-1 4.441644816428e-1 7.622471117846e-1 4.490726774065e-1 5.046879419361e-1 1.737686806646e-1 5.058719280779e-1 4.722864145029e-2 3.565487458762e-2 1.723881324744e-3 3.246776714681e-2 4.768737865953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013669434410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913495771161e-1 5.111468293077e-1 4.422523546498e-1 7.467407124776e-1 4.758042556692e-1 5.131690832173e-1 1.890513833328e-1 4.816267514962e-1 4.774926452570e-2 3.385372111649e-2 6.435755241082e-3 2.752229540920e-2 4.696745085133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997617717449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800940196616e-1 5.172252890735e-1 4.389174576955e-1 7.600452485074e-1 4.427110142775e-1 5.093279409911e-1 1.752801790050e-1 5.099699055785e-1 4.694656084118e-2 3.329143255848e-2 1.777295862927e-3 3.372751685155e-2 4.830385654506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995862168196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793871321182e-1 5.183759964277e-1 4.420253503621e-1 7.571081794136e-1 4.454215564664e-1 5.074479893747e-1 1.730766188599e-1 5.091362933833e-1 4.712952565359e-2 3.354307161131e-2 1.744035123607e-3 3.359087023370e-2 4.787554916744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998286794919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791961735800e-1 5.175841463800e-1 4.425205515673e-1 7.588841110984e-1 4.410363611726e-1 5.083281552394e-1 1.771309399825e-1 5.096467080414e-1 4.785602369956e-2 3.291919205131e-2 2.074597748855e-3 3.400400182988e-2 4.710583252737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989087707319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913681553897e-1 5.849483696205e-1 4.063266323044e-1 5.836986557308e-1 3.910858138106e-1 5.350748701490e-1 2.959361257628e-1 5.188826584687e-1 5.100413994609e-2 5.859151225426e-2 6.053140566169e-2 5.893553040970e-2 5.270383781113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978537595874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857447761441e-1 5.883644591799e-1 3.822354119624e-1 5.775301373462e-1 3.975211396502e-1 5.510895469473e-1 2.932879021442e-1 5.226449488371e-1 4.860595809846e-2 6.232405144282e-2 6.356845359132e-2 5.200440338221e-2 5.361640714805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017731643722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945737976313e-1 5.077180983326e-1 4.610780493382e-1 7.638895026094e-1 4.488912746527e-1 4.812790047352e-1 1.817655721184e-1 5.171681570567e-1 4.667611841013e-2 2.663825162305e-2 4.787931638509e-3 3.441603849615e-2 4.884984708009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993663432959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724875861651e-1 5.210295259218e-1 4.455371147223e-1 7.503801780857e-1 4.344659820678e-1 5.091061459091e-1 1.807197242386e-1 5.128135474737e-1 4.888844178263e-2 3.433661368373e-2 2.239697975357e-3 3.466063140187e-2 4.699824353148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022862679610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967999414667e-1 5.085444245873e-1 4.618548517770e-1 7.642562295954e-1 4.544362534570e-1 4.814531225000e-1 1.762792009455e-1 5.145248862331e-1 4.628962879946e-2 2.698028529868e-2 3.342334024600e-3 3.753856452238e-2 5.056295640308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017212252315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965522502766e-1 5.082527043914e-1 4.409578326843e-1 7.631528633992e-1 4.699767279227e-1 5.143439224022e-1 1.790998763720e-1 4.821119093773e-1 4.917599107458e-2 3.385570778709e-2 4.056722311369e-3 2.868952683979e-2 4.698621747648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994246358390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756029192081e-1 5.202765092468e-1 4.484603598785e-1 7.533645233015e-1 4.375605134231e-1 5.072200299838e-1 1.783258962628e-1 5.086428938880e-1 4.839972073829e-2 3.416139974722e-2 2.353351207045e-3 3.351786662498e-2 4.636037487952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998410933410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774013551538e-1 5.183428288352e-1 4.412554599563e-1 7.618701589951e-1 4.456666232637e-1 5.092684781595e-1 1.739719590381e-1 5.071212448312e-1 4.799753036727e-2 3.355894810184e-2 2.132320417301e-3 3.218808880197e-2 4.763593748864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987614723803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879009761231e-1 5.851685288451e-1 4.059658331835e-1 5.790477209171e-1 3.870507351961e-1 5.335679789058e-1 3.031191927814e-1 5.199376908361e-1 5.149340012931e-2 6.005118521599e-2 6.159862915709e-2 5.948252481264e-2 5.323032769952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014899394680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956502689203e-1 5.085154985299e-1 4.512572583058e-1 7.538205413262e-1 4.677591581121e-1 5.045035483743e-1 1.845724825708e-1 4.857548231152e-1 4.794408612221e-2 3.340203780429e-2 5.225161375068e-3 2.911814087753e-2 4.737638924662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989415043226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749967627690e-1 5.211978420480e-1 4.427696715158e-1 7.492541018237e-1 4.402596990226e-1 5.089082248424e-1 1.789924135193e-1 5.092221569046e-1 4.798533521328e-2 3.312230037997e-2 2.487459830785e-3 3.310753389510e-2 4.711154146174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992792232382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775377032751e-1 5.183323575934e-1 4.535131854461e-1 7.527613182137e-1 4.349397649373e-1 4.991323304835e-1 1.813532806979e-1 5.126433458156e-1 4.764062576152e-2 3.176986782716e-2 3.086774404322e-3 3.342327162640e-2 4.665840630041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018301945950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939557507180e-1 5.096077364346e-1 4.430856399596e-1 7.530652314849e-1 4.812953069264e-1 5.107102094889e-1 1.877407119221e-1 4.770043581700e-1 4.753934655859e-2 3.368275367237e-2 6.585013508452e-3 2.705584951463e-2 4.697403759190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979671237129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887105902916e-1 5.860717106997e-1 3.860135772356e-1 5.734622346950e-1 4.044145227545e-1 5.458172180626e-1 2.981834485347e-1 5.162291014604e-1 4.866403245415e-2 6.180773265565e-2 6.496828224625e-2 5.270089936220e-2 5.262788667711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016198443743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939308152373e-1 5.093948723852e-1 4.664260816771e-1 7.578785753684e-1 4.462193691290e-1 4.790989424369e-1 1.814764568843e-1 5.193881621035e-1 4.662624899752e-2 2.626563078097e-2 5.082341701894e-3 3.571570820430e-2 4.869523883698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998110046741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777532931598e-1 5.187508774998e-1 4.421046899401e-1 7.581040765877e-1 4.421062976978e-1 5.082776649395e-1 1.785582885494e-1 5.061761210303e-1 4.819953408415e-2 3.384912044590e-2 2.314629303159e-3 3.479756627008e-2 4.711788723300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995404180936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746220039475e-1 5.203380825735e-1 4.426161134281e-1 7.567934628781e-1 4.440684538881e-1 5.099102875934e-1 1.755937588490e-1 5.091236717724e-1 4.759768794334e-2 3.233936811856e-2 1.884954925832e-3 3.299794448281e-2 4.751839053537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997414361005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769927744578e-1 5.187714666514e-1 4.429033295694e-1 7.527661403598e-1 4.420110202059e-1 5.070420631353e-1 1.812837528529e-1 5.110039881706e-1 4.705082465549e-2 3.295840380228e-2 2.591601574054e-3 3.396447312906e-2 4.807452244129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000224906498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798276838890e-1 5.171181015667e-1 4.544894843336e-1 7.569384366427e-1 4.416946104014e-1 4.970882602511e-1 1.783200100183e-1 5.090383182875e-1 4.725870996922e-2 3.288710064063e-2 3.055064106637e-3 3.533433912863e-2 4.717478726213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017864362889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967597140992e-1 5.074699394731e-1 4.703603523499e-1 7.592667968812e-1 4.468558125462e-1 4.744754972818e-1 1.815294940264e-1 5.191142035550e-1 4.595735276066e-2 2.629085315415e-2 5.268638083113e-3 3.567346410042e-2 4.884224457811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994834959258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778374345842e-1 5.192667092354e-1 4.380792843140e-1 7.511018871900e-1 4.481650138020e-1 5.073679630759e-1 1.789379257550e-1 5.086071659122e-1 4.636414856642e-2 3.317793075250e-2 2.610985914414e-3 3.432952760135e-2 4.898898255438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994172055941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771648215034e-1 5.190105912956e-1 4.439902813092e-1 7.564852824454e-1 4.389091699214e-1 5.102011984003e-1 1.747651477750e-1 5.110845942804e-1 4.807967878459e-2 3.250992414035e-2 1.928621174444e-3 3.306485029850e-2 4.697789461259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998359598185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805936643242e-1 5.165424188788e-1 4.503369164473e-1 7.588426679966e-1 4.444972912841e-1 5.036819713547e-1 1.761198911065e-1 5.040537411327e-1 4.782630488653e-2 3.246771565298e-2 2.494554993521e-3 3.438147394860e-2 4.652098617829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996915896527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808558596064e-1 5.173149657807e-1 4.401558327990e-1 7.620517497633e-1 4.447327821186e-1 5.097187669561e-1 1.719443096680e-1 5.075590219801e-1 4.765378280720e-2 3.299407307263e-2 1.888867685733e-3 3.272505349049e-2 4.732083079880e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991393635046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204569225029e0 4.067583323784e-1 1.166895296410e0 1.134783773336e0 1.874163011759e0 1.466926943294e-1 7.766361917874e-2 -6.828292482562e-2 5.153705109770e-3 1.715844652233e-2 1.262144178628e-2 9.732376207192e-3 3.484637825963e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982581064410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197128591754e0 4.105817383453e-1 1.693133493004e0 1.132695035902e0 1.339299806914e0 -1.129102675289e-2 7.606093811001e-2 9.719100448810e-2 3.973087153243e-3 1.135384606720e-2 1.273482552364e-2 1.506104396326e-2 4.658679938253e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972130190923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184695315420e0 4.177121519557e-1 1.692438232438e0 1.127103109356e0 1.328204412728e0 -7.943494790748e-3 7.863641331108e-2 1.029998764939e-1 3.960083514964e-3 1.151145345291e-2 1.300320692859e-2 1.527549847639e-2 4.533931638222e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004683854554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228630524108e0 3.932920179810e-1 1.188370507484e0 1.137637732274e0 1.874275192454e0 1.325438004504e-1 7.428302266245e-2 -7.146536953505e-2 5.279898002098e-3 1.686466512691e-2 1.201266780206e-2 9.504390081588e-3 3.454805662376e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001274524430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237953720497e0 3.882741848583e-1 1.697018624159e0 1.134779196778e0 1.357305568387e0 -1.698925090781e-2 7.349340129177e-2 8.286554006306e-2 3.956188106140e-3 1.098018116249e-2 1.236788883139e-2 1.455593834846e-2 4.713342855321e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980664422352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194844108406e0 4.111636741505e-1 1.690352778878e0 1.126916927458e0 1.337578543947e0 -8.075439477395e-3 7.871957314531e-2 1.006236096882e-1 4.219538524883e-3 1.134921217953e-2 1.314130137040e-2 1.498748079447e-2 4.843113286852e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988042855876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218769243883e0 3.996551471817e-1 1.165559805172e0 1.135979871704e0 1.865591734770e0 1.430057838360e-1 7.711793300591e-2 -6.488192723936e-2 4.916316116767e-3 1.682586301591e-2 1.258598666599e-2 9.259388296079e-3 3.657709468433e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994914205154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221706666344e0 3.989383038410e-1 1.656492665874e0 1.124813705997e0 1.396699114425e0 -4.481618642627e-3 7.673403162113e-2 7.581794274312e-2 3.801171740804e-3 1.150997069856e-2 1.243492664700e-2 1.547728807576e-2 4.970035790633e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962051227624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179800544896e0 4.209916257626e-1 1.150022580667e0 1.107796867449e0 1.842201748597e0 1.752924146784e-1 8.458403500243e-2 -4.912152040611e-2 5.283264339181e-3 1.717145232790e-2 1.448748082893e-2 9.488751782060e-3 4.051981698889e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991281096606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218382900987e0 4.005053500499e-1 1.667614991738e0 1.120559379736e0 1.382324126952e0 -6.438634068377e-3 7.957859328810e-2 8.041991563945e-2 3.976588646554e-3 1.147335362700e-2 1.233385097210e-2 1.564081020770e-2 4.909868829653e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970973194369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190583231227e0 4.158626685821e-1 1.675146936483e0 1.111817361742e0 1.357437741778e0 -2.809786060408e-3 8.142264380499e-2 9.324683263999e-2 3.851856959979e-3 1.160900116108e-2 1.277347075906e-2 1.540429949825e-2 4.626935794032e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982240983772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199378587460e0 4.096649068870e-1 1.699860936582e0 1.113312824007e0 1.346999785985e0 -1.149745868706e-2 7.792200804017e-2 9.851835743209e-2 4.033767484906e-3 1.131858209014e-2 1.302885839896e-2 1.496858064309e-2 4.731247450264e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969564383632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189410775102e0 4.155701263897e-1 1.682617833911e0 1.110336404199e0 1.339050520068e0 -4.565349743096e-3 8.203744141203e-2 1.059666805002e-1 4.253543578963e-3 1.147555697984e-2 1.328077397719e-2 1.517492411043e-2 4.955153146466e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965598874789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184767140703e0 4.187112029932e-1 1.678864672963e0 1.107907752499e0 1.334504841789e0 -5.211724455375e-4 8.372704462353e-2 1.083029777713e-1 4.127997260675e-3 1.151703395733e-2 1.350450883081e-2 1.525898158419e-2 4.925892259390e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003500858270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241763889109e0 3.868523219031e-1 1.697885990892e0 1.134908576161e0 1.362143690303e0 -1.766538235247e-2 7.261579588733e-2 7.891839428473e-2 3.803353472828e-3 1.096688370717e-2 1.217621167014e-2 1.449151474636e-2 4.639618485468e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991156001082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222192316936e0 3.971181998957e-1 1.181335549729e0 1.124045532219e0 1.861900063516e0 1.447320343588e-1 7.647094222062e-2 -6.401718877767e-2 5.135052326241e-3 1.652877062778e-2 1.276655651053e-2 9.195823824263e-3 3.752347695510e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.114346418067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.393597971940e0 2.939287187153e-1 1.404162080443e0 1.145549347940e0 1.907705304874e0 1.396012940547e-2 3.373882789714e-2 -1.148225254658e-1 3.135489575749e-3 1.342910522780e-2 1.047192224742e-2 7.513981097173e-3 1.976064170542e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972356059598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190203172199e0 4.149786253865e-1 1.687308878465e0 1.115132733715e0 1.337561543121e0 -5.251135396964e-3 7.974791989814e-2 1.039235483534e-1 4.170618694161e-3 1.146171132600e-2 1.323787555038e-2 1.513483262639e-2 4.745735660095e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.359669624738e-2" y3="-1.391521077470e-2" z3="6.483976659575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191108282912e0" y3="6.913217298231e-1" z3="1.750079565235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173042071110e0" y3="2.132036627610e0" z3="-2.341024263262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.403580490933e-2" y3="2.889305178898e0" z3="8.105341776978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505559844294e0" y3="-1.493398204403e-4" z3="1.248382076040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274157677249e0" y3="7.028885139552e-1" z3="-1.701241523500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273247161478e0" y3="2.188415042706e0" z3="-9.969224123134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509620541578e0" y3="2.866155212424e0" z3="2.188409501856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947385603912e0" y3="3.137868640552e-4" z3="1.355593542801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707794934830e0" y3="7.117373210166e-1" z3="1.021186057925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679410444460e0" y3="2.132536625969e0" z3="1.264166188601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906807653805e0" y3="2.872839832550e0" z3="-9.031695515833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361733646708e0" y3="-2.982872445242e-2" z3="3.996952897788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175874085050e0" y3="6.772162271887e-1" z3="2.255929905805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199402019624e0" y3="2.119319517883e0" z3="-2.173050940634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404886413743e0" y3="2.850974567448e0" z3="1.242949837667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870035651321e0" y3="-1.542284648236e-2" z3="1.168767220050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629629729256e0" y3="6.831769313612e-1" z3="-2.183853056874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626582190463e0" y3="2.138370409509e0" z3="6.155568011395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855374480948e0" y3="2.838600233395e0" z3="3.079021269003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230402772316e1" y3="-1.963404356371e-2" z3="2.599405867857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106174336695e1" y3="6.857923409380e-1" z3="2.351739482572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106237216023e1" y3="2.135003050113e0" z3="2.926135655730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226695092242e1" y3="2.857497540184e0" z3="2.611041623238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472229315581e1" y3="1.216234288011e-2" z3="1.950574300595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352219346806e1" y3="6.850633237692e-1" z3="1.471518542919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349062926597e1" y3="2.140304008884e0" z3="-7.175460947488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475526446606e1" y3="2.890984800772e0" z3="-7.656138105051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725378672266e1" y3="-1.214163994862e-2" z3="-2.357981936434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594351764754e1" y3="7.474801858352e-1" z3="-2.588722799053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599484477212e1" y3="2.157483433492e0" z3="6.561507325184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718793082639e1" y3="2.835740749375e0" z3="1.632067966492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970239561964e1" y3="2.292447584414e-2" z3="9.789106222214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847078188769e1" y3="7.435246372566e-1" z3="4.427507178759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842297955873e1" y3="2.117540663940e0" z3="9.876779941489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964260950122e1" y3="2.875037795235e0" z3="-1.284840991942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.067635956168e-3" y3="4.254845543961e0" z3="2.441295362664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236974251541e0" y3="4.972255775126e0" z3="2.336678119092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225502598395e0" y3="6.393021445045e0" z3="2.961197516393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.737569010578e-3" y3="7.107632970019e0" z3="3.219782668779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496176114896e0" y3="4.276252993981e0" z3="3.543360884491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253678484371e0" y3="4.989110232388e0" z3="3.448096527849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234482075253e0" y3="6.380520981566e0" z3="3.474581439300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469044904197e0" y3="7.118081093589e0" z3="3.236874795465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941287306247e0" y3="4.287697924370e0" z3="2.488194499901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720493497319e0" y3="4.989298326535e0" z3="3.767469750780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721589310323e0" y3="6.406014753404e0" z3="2.971934774451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931462379515e0" y3="7.077573649328e0" z3="9.398848903496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393269895326e0" y3="4.240107086429e0" z3="2.505259811250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161418649641e0" y3="4.962060721357e0" z3="2.489677926442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167930297612e0" y3="6.383637821801e0" z3="1.838956004328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394772349691e0" y3="7.060616711748e0" z3="8.775837886067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841817811700e0" y3="4.253999498933e0" z3="3.859924024265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618526911856e0" y3="4.957175244771e0" z3="3.493512207248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615757192820e0" y3="6.361537669511e0" z3="2.426940433877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852282749121e0" y3="7.058016834209e0" z3="1.854471152391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228532477974e1" y3="4.256043795060e0" z3="3.376919565366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106540472333e1" y3="4.963909540526e0" z3="4.070933006020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105351762719e1" y3="6.380391052153e0" z3="3.299281008993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229052735091e1" y3="7.112798623613e0" z3="2.996425634850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474990099886e1" y3="4.311549452865e0" z3="2.338780118805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352879575995e1" y3="4.988387481443e0" z3="3.252754481161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352648015077e1" y3="6.390044622362e0" z3="3.882741017330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475364778447e1" y3="7.096553907668e0" z3="3.627036751272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721369944508e1" y3="4.274960620093e0" z3="1.894606973653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597763454607e1" y3="4.994038856879e0" z3="2.306817740699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596518056914e1" y3="6.390643859161e0" z3="2.610954444479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716672526653e1" y3="7.125757701618e0" z3="-6.910724175533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966836614133e1" y3="4.289653170555e0" z3="1.778480675261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842471854757e1" y3="4.956190990364e0" z3="1.653541783730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846061324607e1" y3="6.381441958342e0" z3="-1.110152122114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969046078168e1" y3="7.106271523444e0" z3="1.408908784068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.859188906682e-2" y3="8.493645210793e0" z3="1.797380610471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228276422829e0" y3="9.220449927328e0" z3="1.919282132341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222482289232e0" y3="1.065402028075e1" z3="1.878940028783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.571167435187e-2" y3="1.138262342068e1" z3="9.363979566818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452407965867e0" y3="8.486527151519e0" z3="1.891836864439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211712474737e0" y3="9.184987321362e0" z3="-6.861302370148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236133093471e0" y3="1.067049250334e1" z3="-1.564504887424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503771759884e0" y3="1.135581368190e1" z3="1.761340261932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917682400806e0" y3="8.478434094002e0" z3="-3.119849627164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.646390088859e0" y3="9.225098048246e0" z3="-1.826842601134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702461486480e0" y3="1.065985482905e1" z3="1.207595819721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934419712367e0" y3="1.134741120802e1" z3="2.772136996834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432592883922e0" y3="8.489500146801e0" z3="-1.979600198021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173887057205e0" y3="9.269639605685e0" z3="-3.160497965491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168975756584e0" y3="1.066343319984e1" z3="1.280147457099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378675545125e0" y3="1.133254247548e1" z3="2.720852955399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851777412200e0" y3="8.475267877104e0" z3="-1.801261539652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640727382359e0" y3="9.246006933655e0" z3="5.586350287816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620499343765e0" y3="1.061055553133e1" z3="1.943390057077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864557734671e0" y3="1.133755276546e1" z3="2.476185143309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231532694245e1" y3="8.463375717802e0" z3="5.695856044551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111720758200e1" y3="9.219316411935e0" z3="-2.671145979282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108859984199e1" y3="1.066321131017e1" z3="6.555556839470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228106890049e1" y3="1.136163018507e1" z3="1.616104051817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478220669079e1" y3="8.504775969509e0" z3="1.553157990087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354555316113e1" y3="9.152733407876e0" z3="-1.889829470103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352753335764e1" y3="1.069489846365e1" z3="-2.021147563776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478050293196e1" y3="1.137829882564e1" z3="4.891824426768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720341362966e1" y3="8.544425281131e0" z3="1.654857551192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598060788050e1" y3="9.229471737850e0" z3="1.274590893551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598305165467e1" y3="1.066159613411e1" z3="5.288150987341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722712329154e1" y3="1.132844337786e1" z3="1.515239035614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966724129708e1" y3="8.502953156973e0" z3="1.805297455554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843118360211e1" y3="9.214938484678e0" z3="1.962072080320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842750247038e1" y3="1.064463778629e1" z3="2.510221571902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968149901636e1" y3="1.136099240969e1" z3="2.565976788436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836993068977e-3" y3="1.276035661367e1" z3="9.009146418271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200606185229e0" y3="1.349807530183e1" z3="2.048352830637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226688385978e0" y3="1.490122789264e1" z3="7.324204576820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.032785599099e-3" y3="1.559436083533e1" z3="-3.503778796909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506336579557e0" y3="1.274870505272e1" z3="2.664535752459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283464188257e0" y3="1.341995796200e1" z3="-1.308557159819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289768387019e0" y3="1.489231596870e1" z3="-3.176635262762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490768578301e0" y3="1.561037225252e1" z3="8.128020454688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918507268552e0" y3="1.276105661457e1" z3="4.177283737815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707914133739e0" y3="1.346978371786e1" z3="3.463498108668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688557562365e0" y3="1.490064119734e1" z3="2.566036597168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924476802025e0" y3="1.560370631275e1" z3="2.666345778739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392805898586e0" y3="1.276097739803e1" z3="3.982030138816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162600672963e0" y3="1.346729828795e1" z3="4.206425018429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165764564485e0" y3="1.488431716496e1" z3="3.106926528318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381340915901e0" y3="1.556552932654e1" z3="1.502701053348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868868768886e0" y3="1.275382387558e1" z3="3.107920552019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617416857019e0" y3="1.347123175091e1" z3="3.262319260741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582656539083e0" y3="1.486554779334e1" z3="1.834467778328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820095199277e0" y3="1.559370899731e1" z3="-1.408147056362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231192332211e1" y3="1.275815505176e1" z3="3.526407477845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108153502736e1" y3="1.344229869392e1" z3="3.008383795112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109854573933e1" y3="1.486159725200e1" z3="-5.888938813328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234756368285e1" y3="1.559251551225e1" z3="6.907289651825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473393000206e1" y3="1.278127149098e1" z3="2.187277959634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353425151604e1" y3="1.347983556696e1" z3="3.403660979496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353261113494e1" y3="1.491040908218e1" z3="2.397078353870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477869985166e1" y3="1.562886856209e1" z3="2.143990680113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724746791998e1" y3="1.276458490108e1" z3="-6.898469553466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595192431113e1" y3="1.351943994622e1" z3="-7.496312444687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600449042100e1" y3="1.493996600441e1" z3="2.208343404135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722352476936e1" y3="1.561963089185e1" z3="2.704566248738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968195504712e1" y3="1.278549624420e1" z3="2.882562280855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847594078412e1" y3="1.349318438847e1" z3="2.244132777578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846263674123e1" y3="1.488853447867e1" z3="2.666890924650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969161902102e1" y3="1.560840086961e1" z3="2.072397157978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106973374125e-3" y3="1.707666385852e1" z3="-2.195219117652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238444773254e0" y3="1.775296880410e1" z3="1.582972470305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210020364653e0" y3="1.916098974390e1" z3="2.130985137528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449402386239e-2" y3="1.986158202368e1" z3="1.750122636884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473842774444e0" y3="1.701650520860e1" z3="1.369278911232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265182600079e0" y3="1.775264560748e1" z3="6.142365212096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263554446617e0" y3="1.913927767014e1" z3="1.854030122268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498727804784e0" y3="1.986050922544e1" z3="2.328605876849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907008295766e0" y3="1.699656445481e1" z3="1.705885229351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705889970158e0" y3="1.771755807691e1" z3="2.149782994817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708522658183e0" y3="1.914401003787e1" z3="2.279603036447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944688900460e0" y3="1.985346934483e1" z3="1.694197491618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408946790305e0" y3="1.697829068572e1" z3="-2.240316672847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121174471015e0" y3="1.772040507729e1" z3="-1.754960498817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153406311890e0" y3="1.915065230187e1" z3="6.403718550406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369370653400e0" y3="1.983634856543e1" z3="5.809546490604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849254665206e0" y3="1.705040748790e1" z3="2.108763784892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638386718635e0" y3="1.774588366141e1" z3="1.070058878184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619373534510e0" y3="1.914028673473e1" z3="4.142847545813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845952532712e0" y3="1.983561421193e1" z3="1.274203617054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230403518865e1" y3="1.699136077395e1" z3="-2.997063888793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106469756896e1" y3="1.773077065993e1" z3="-1.914049424603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107451733520e1" y3="1.913308247706e1" z3="9.744531413304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231634670436e1" y3="1.983744646191e1" z3="1.370209403474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480893232651e1" y3="1.701933204496e1" z3="1.521839301378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359521058606e1" y3="1.773760441777e1" z3="-2.298250238325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354798082095e1" y3="1.917708685288e1" z3="2.842329542424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476263122158e1" y3="1.986659605185e1" z3="2.901968230101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722469185814e1" y3="1.703148767680e1" z3="3.148494231243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600768888918e1" y3="1.773568088484e1" z3="2.200269139576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600675804506e1" y3="1.914597784302e1" z3="6.108543151652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721342961594e1" y3="1.983331582463e1" z3="4.372506921643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967675204278e1" y3="1.703647584164e1" z3="2.225491612140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843993044649e1" y3="1.774457468901e1" z3="2.879928515352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845128559819e1" y3="1.914947825419e1" z3="2.036672905180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967743163744e1" y3="1.987932854706e1" z3="1.911416904617e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.601980112018e-2" y3="1.643466452792e1" z3="-1.525684969778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680162837657e0" y3="1.728878118105e1" z3="-1.447903430690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301210050113e1" y3="1.735096492730e1" z3="-1.501861450498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.420544008129e0" y3="1.404235023417e1" z3="-1.468422581703e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045941402109e1" y3="1.515175479677e1" z3="-1.375178693623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658408232508e1" y3="1.315388651285e1" z3="-1.312523318367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.258885388977e0" y3="9.903128590680e0" z3="-1.380419265011e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.894061316550e0" y3="8.940496975414e0" z3="-1.511554457792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349329955005e1" y3="9.923910408787e0" z3="-1.423605606832e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126020638975e0" y3="8.797176611196e0" z3="-1.491750133340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047036537246e1" y3="8.791996714294e0" z3="-1.480089254702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777146285058e1" y3="6.737372403452e0" z3="-1.344578133644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859381183609e0" y3="2.562702723799e0" z3="-1.420116116431e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503095848350e0" y3="2.574690903056e0" z3="-1.390427609949e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.408470007953e1" y3="2.558148441039e0" z3="-1.349752880632e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306559649858e0" y3="1.476939932180e0" z3="-1.398569273191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.659762219411e0" y3="1.371392100936e0" z3="-1.473000472342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661750820569e1" y3="3.776246436950e-1" z3="-1.495303450177e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0236,-.0139,.0648;-1.1911,.6913,.0175;-1.173,2.132,-.2341;.024,2.8893,.0811;2.5056,-.0001,.1248;1.2742,.7029,-.1701;1.2732,2.1884,-.0997;2.5096,2.8662,.2188;4.9474,.0003,.1356;3.7078,.7117,.1021;3.6794,2.1325,.1264;4.9068,2.8728,-.0903;7.3617,-.0298,.04;6.1759,.6772,.0226;6.1994,2.1193,-.2173;7.4049,2.851,.1243;9.87,-.0154,.1169;8.6296,.6832,-.2184;8.6266,2.1384,.0616;9.8554,2.8386,.3079;12.304,-.0196,.2599;11.0617,.6858,.2352;11.0624,2.135,.2926;12.267,2.8575,.2611;14.7223,.0122,.0195;13.5222,.6851,.1472;13.4906,2.1403,-.0718;14.7553,2.891,-.0766;17.2538,-.0121,-.2358;15.9435,.7475,-.2589;15.9948,2.1575,.0656;17.1879,2.8357,.1632;19.7024,.0229,.0979;18.4708,.7435,.0443;18.423,2.1175,.0988;19.6426,2.875,-.1285;.0081,4.2548,.2441;-1.237,4.9723,.2337;-1.2255,6.393,.2961;-.0017,7.1076,.322;2.4962,4.2763,.3543;1.2537,4.9891,.3448;1.2345,6.3805,.3475;2.469,7.1181,.3237;4.9413,4.2877,.2488;3.7205,4.9893,.3767;3.7216,6.406,.2972;4.9315,7.0776,.094;7.3933,4.2401,.2505;6.1614,4.9621,.249;6.1679,6.3836,.1839;7.3948,7.0606,.0878;9.8418,4.254,.386;8.6185,4.9572,.3494;8.6158,6.3615,.2427;9.8523,7.058,.1854;12.2853,4.256,.3377;11.0654,4.9639,.4071;11.0535,6.3804,.3299;12.2905,7.1128,.2996;14.7499,4.3115,.2339;13.5288,4.9884,.3253;13.5265,6.39,.3883;14.7536,7.0966,.3627;17.2137,4.275,.1895;15.9776,4.994,.2307;15.9652,6.3906,.2611;17.1667,7.1258,-.0691;19.6684,4.2897,.1778;18.4247,4.9562,.1654;18.4606,6.3814,-.111;19.6905,7.1063,.1409;-.0286,8.4936,.1797;-1.2283,9.2204,.1919;-1.2225,10.654,.1879;-.0157,11.3826,.0936;2.4524,8.4865,.1892;1.2117,9.185,-.0686;1.2361,10.6705,-.1565;2.5038,11.3558,.1761;4.9177,8.4784,-.312;3.6464,9.2251,-.1827;3.7025,10.6599,.1208;4.9344,11.3474,.2772;7.4326,8.4895,-.198;6.1739,9.2696,-.316;6.169,10.6634,.128;7.3787,11.3325,.2721;9.8518,8.4753,-.1801;8.6407,9.246,.0559;8.6205,10.6106,.1943;9.8646,11.3376,.2476;12.3153,8.4634,.057;11.1172,9.2193,-.2671;11.0886,10.6632,.0656;12.2811,11.3616,.1616;14.7822,8.5048,.1553;13.5456,9.1527,-.189;13.5275,10.6949,-.2021;14.7805,11.3783,.0489;17.2034,8.5444,.1655;15.9806,9.2295,.1275;15.9831,10.6616,.0529;17.2271,11.3284,.1515;19.6672,8.503,.1805;18.4312,9.2149,.1962;18.4275,10.6446,.251;19.6815,11.361,.2566;.0018,12.7604,.0901;-1.2006,13.4981,.2048;-1.2267,14.9012,.0732;-.008,15.5944,-.3504;2.5063,12.7487,.2665;1.2835,13.42,-.1309;1.2898,14.8923,-.3177;2.4908,15.6104,.0813;4.9185,12.7611,.4177;3.7079,13.4698,.3463;3.6886,14.9006,.2566;4.9245,15.6037,.2666;7.3928,12.761,.3982;6.1626,13.4673,.4206;6.1658,14.8843,.3107;7.3813,15.5655,.1503;9.8689,12.7538,.3108;8.6174,13.4712,.3262;8.5827,14.8655,.1834;9.8201,15.5937,-.1408;12.3119,12.7582,.3526;11.0815,13.4423,.3008;11.0985,14.8616,-.0589;12.3476,15.5925,.0691;14.7339,12.7813,.2187;13.5343,13.4798,.3404;13.5326,14.9104,.2397;14.7787,15.6289,.2144;17.2475,12.7646,-.069;15.9519,13.5194,-.075;16.0045,14.94,.2208;17.2235,15.6196,.2705;19.682,12.7855,.2883;18.4759,13.4932,.2244;18.4626,14.8885,.2667;19.6916,15.6084,.2072;.0011,17.0767,-.2195;-1.2384,17.753,.1583;-1.21,19.161,.2131;.0245,19.8616,.175;2.4738,17.0165,.1369;1.2652,17.7526,.0614;1.2636,19.1393,.1854;2.4987,19.8605,.2329;4.907,16.9966,.1706;3.7059,17.7176,.215;3.7085,19.144,.228;4.9447,19.8535,.1694;7.4089,16.9783,-.224;6.1212,17.7204,-.1755;6.1534,19.1507,.064;7.3694,19.8363,.0581;9.8493,17.0504,.0211;8.6384,17.7459,.0107;8.6194,19.1403,.0414;9.846,19.8356,.1274;12.304,16.9914,-.2997;11.0647,17.7308,-.0191;11.0745,19.1331,.0974;12.3163,19.8374,.137;14.8089,17.0193,.1522;13.5952,17.7376,-.2298;13.548,19.1771,.0284;14.7626,19.8666,.029;17.2247,17.0315,.3148;16.0077,17.7357,.22;16.0068,19.146,.0611;17.2134,19.8333,.0437;19.6768,17.0365,.2225;18.4399,17.7446,.288;18.4513,19.1495,.2037;19.6774,19.8793,.1911;-.096,16.4347,-1.5257;6.6802,17.2888,-1.4479;13.0121,17.351,-1.5019;1.4205,14.0424,-1.4684;10.4594,15.1518,-1.3752;16.5841,13.1539,-1.3125;1.2589,9.9031,-1.3804;6.8941,8.9405,-1.5116;13.4933,9.9239,-1.4236;4.126,8.7972,-1.4918;10.4704,8.792,-1.4801;17.7715,6.7374,-1.3446;-1.8594,2.5627,-1.4201;5.5031,2.5747,-1.3904;14.0847,2.5581,-1.3498;1.3066,1.4769,-1.3986;8.6598,1.3714,-1.473;16.6175,.3776,-1.4953;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="80">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.359669624738e-2" y3="-1.391521077470e-2" z3="6.483976659575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191108282912e0" y3="6.913217298231e-1" z3="1.750079565235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173042071110e0" y3="2.132036627610e0" z3="-2.341024263262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.403580490933e-2" y3="2.889305178898e0" z3="8.105341776978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505559844294e0" y3="-1.493398204403e-4" z3="1.248382076040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274157677249e0" y3="7.028885139552e-1" z3="-1.701241523500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273247161478e0" y3="2.188415042706e0" z3="-9.969224123134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509620541578e0" y3="2.866155212424e0" z3="2.188409501856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947385603912e0" y3="3.137868640552e-4" z3="1.355593542801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707794934830e0" y3="7.117373210166e-1" z3="1.021186057925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679410444460e0" y3="2.132536625969e0" z3="1.264166188601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906807653805e0" y3="2.872839832550e0" z3="-9.031695515833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361733646708e0" y3="-2.982872445242e-2" z3="3.996952897788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175874085050e0" y3="6.772162271887e-1" z3="2.255929905805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199402019624e0" y3="2.119319517883e0" z3="-2.173050940634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404886413743e0" y3="2.850974567448e0" z3="1.242949837667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870035651321e0" y3="-1.542284648236e-2" z3="1.168767220050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629629729256e0" y3="6.831769313612e-1" z3="-2.183853056874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626582190463e0" y3="2.138370409509e0" z3="6.155568011395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855374480948e0" y3="2.838600233395e0" z3="3.079021269003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230402772316e1" y3="-1.963404356371e-2" z3="2.599405867857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106174336695e1" y3="6.857923409380e-1" z3="2.351739482572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106237216023e1" y3="2.135003050113e0" z3="2.926135655730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226695092242e1" y3="2.857497540184e0" z3="2.611041623238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472229315581e1" y3="1.216234288011e-2" z3="1.950574300595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352219346806e1" y3="6.850633237692e-1" z3="1.471518542919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.349062926597e1" y3="2.140304008884e0" z3="-7.175460947488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475526446606e1" y3="2.890984800772e0" z3="-7.656138105051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725378672266e1" y3="-1.214163994862e-2" z3="-2.357981936434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594351764754e1" y3="7.474801858352e-1" z3="-2.588722799053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599484477212e1" y3="2.157483433492e0" z3="6.561507325184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718793082639e1" y3="2.835740749375e0" z3="1.632067966492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970239561964e1" y3="2.292447584414e-2" z3="9.789106222214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847078188769e1" y3="7.435246372566e-1" z3="4.427507178759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842297955873e1" y3="2.117540663940e0" z3="9.876779941489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964260950122e1" y3="2.875037795235e0" z3="-1.284840991942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.067635956168e-3" y3="4.254845543961e0" z3="2.441295362664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236974251541e0" y3="4.972255775126e0" z3="2.336678119092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225502598395e0" y3="6.393021445045e0" z3="2.961197516393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.737569010578e-3" y3="7.107632970019e0" z3="3.219782668779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496176114896e0" y3="4.276252993981e0" z3="3.543360884491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253678484371e0" y3="4.989110232388e0" z3="3.448096527849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234482075253e0" y3="6.380520981566e0" z3="3.474581439300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469044904197e0" y3="7.118081093589e0" z3="3.236874795465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941287306247e0" y3="4.287697924370e0" z3="2.488194499901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720493497319e0" y3="4.989298326535e0" z3="3.767469750780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721589310323e0" y3="6.406014753404e0" z3="2.971934774451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931462379515e0" y3="7.077573649328e0" z3="9.398848903496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393269895326e0" y3="4.240107086429e0" z3="2.505259811250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161418649641e0" y3="4.962060721357e0" z3="2.489677926442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167930297612e0" y3="6.383637821801e0" z3="1.838956004328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394772349691e0" y3="7.060616711748e0" z3="8.775837886067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841817811700e0" y3="4.253999498933e0" z3="3.859924024265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618526911856e0" y3="4.957175244771e0" z3="3.493512207248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615757192820e0" y3="6.361537669511e0" z3="2.426940433877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852282749121e0" y3="7.058016834209e0" z3="1.854471152391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228532477974e1" y3="4.256043795060e0" z3="3.376919565366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106540472333e1" y3="4.963909540526e0" z3="4.070933006020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105351762719e1" y3="6.380391052153e0" z3="3.299281008993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229052735091e1" y3="7.112798623613e0" z3="2.996425634850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474990099886e1" y3="4.311549452865e0" z3="2.338780118805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352879575995e1" y3="4.988387481443e0" z3="3.252754481161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352648015077e1" y3="6.390044622362e0" z3="3.882741017330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475364778447e1" y3="7.096553907668e0" z3="3.627036751272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721369944508e1" y3="4.274960620093e0" z3="1.894606973653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597763454607e1" y3="4.994038856879e0" z3="2.306817740699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596518056914e1" y3="6.390643859161e0" z3="2.610954444479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716672526653e1" y3="7.125757701618e0" z3="-6.910724175533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966836614133e1" y3="4.289653170555e0" z3="1.778480675261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842471854757e1" y3="4.956190990364e0" z3="1.653541783730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846061324607e1" y3="6.381441958342e0" z3="-1.110152122114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969046078168e1" y3="7.106271523444e0" z3="1.408908784068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.859188906682e-2" y3="8.493645210793e0" z3="1.797380610471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228276422829e0" y3="9.220449927328e0" z3="1.919282132341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222482289232e0" y3="1.065402028075e1" z3="1.878940028783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.571167435187e-2" y3="1.138262342068e1" z3="9.363979566818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452407965867e0" y3="8.486527151519e0" z3="1.891836864439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211712474737e0" y3="9.184987321362e0" z3="-6.861302370148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236133093471e0" y3="1.067049250334e1" z3="-1.564504887424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503771759884e0" y3="1.135581368190e1" z3="1.761340261932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917682400806e0" y3="8.478434094002e0" z3="-3.119849627164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.646390088859e0" y3="9.225098048246e0" z3="-1.826842601134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702461486480e0" y3="1.065985482905e1" z3="1.207595819721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934419712367e0" y3="1.134741120802e1" z3="2.772136996834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432592883922e0" y3="8.489500146801e0" z3="-1.979600198021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173887057205e0" y3="9.269639605685e0" z3="-3.160497965491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168975756584e0" y3="1.066343319984e1" z3="1.280147457099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378675545125e0" y3="1.133254247548e1" z3="2.720852955399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851777412200e0" y3="8.475267877104e0" z3="-1.801261539652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640727382359e0" y3="9.246006933655e0" z3="5.586350287816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620499343765e0" y3="1.061055553133e1" z3="1.943390057077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864557734671e0" y3="1.133755276546e1" z3="2.476185143309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231532694245e1" y3="8.463375717802e0" z3="5.695856044551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111720758200e1" y3="9.219316411935e0" z3="-2.671145979282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108859984199e1" y3="1.066321131017e1" z3="6.555556839470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228106890049e1" y3="1.136163018507e1" z3="1.616104051817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478220669079e1" y3="8.504775969509e0" z3="1.553157990087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354555316113e1" y3="9.152733407876e0" z3="-1.889829470103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352753335764e1" y3="1.069489846365e1" z3="-2.021147563776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478050293196e1" y3="1.137829882564e1" z3="4.891824426768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720341362966e1" y3="8.544425281131e0" z3="1.654857551192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598060788050e1" y3="9.229471737850e0" z3="1.274590893551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598305165467e1" y3="1.066159613411e1" z3="5.288150987341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722712329154e1" y3="1.132844337786e1" z3="1.515239035614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966724129708e1" y3="8.502953156973e0" z3="1.805297455554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843118360211e1" y3="9.214938484678e0" z3="1.962072080320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842750247038e1" y3="1.064463778629e1" z3="2.510221571902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968149901636e1" y3="1.136099240969e1" z3="2.565976788436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.836993068977e-3" y3="1.276035661367e1" z3="9.009146418271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200606185229e0" y3="1.349807530183e1" z3="2.048352830637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226688385978e0" y3="1.490122789264e1" z3="7.324204576820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.032785599099e-3" y3="1.559436083533e1" z3="-3.503778796909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506336579557e0" y3="1.274870505272e1" z3="2.664535752459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283464188257e0" y3="1.341995796200e1" z3="-1.308557159819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289768387019e0" y3="1.489231596870e1" z3="-3.176635262762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490768578301e0" y3="1.561037225252e1" z3="8.128020454688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918507268552e0" y3="1.276105661457e1" z3="4.177283737815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707914133739e0" y3="1.346978371786e1" z3="3.463498108668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688557562365e0" y3="1.490064119734e1" z3="2.566036597168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924476802025e0" y3="1.560370631275e1" z3="2.666345778739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392805898586e0" y3="1.276097739803e1" z3="3.982030138816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162600672963e0" y3="1.346729828795e1" z3="4.206425018429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165764564485e0" y3="1.488431716496e1" z3="3.106926528318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381340915901e0" y3="1.556552932654e1" z3="1.502701053348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868868768886e0" y3="1.275382387558e1" z3="3.107920552019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617416857019e0" y3="1.347123175091e1" z3="3.262319260741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582656539083e0" y3="1.486554779334e1" z3="1.834467778328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820095199277e0" y3="1.559370899731e1" z3="-1.408147056362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231192332211e1" y3="1.275815505176e1" z3="3.526407477845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108153502736e1" y3="1.344229869392e1" z3="3.008383795112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109854573933e1" y3="1.486159725200e1" z3="-5.888938813328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234756368285e1" y3="1.559251551225e1" z3="6.907289651825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473393000206e1" y3="1.278127149098e1" z3="2.187277959634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353425151604e1" y3="1.347983556696e1" z3="3.403660979496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353261113494e1" y3="1.491040908218e1" z3="2.397078353870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477869985166e1" y3="1.562886856209e1" z3="2.143990680113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724746791998e1" y3="1.276458490108e1" z3="-6.898469553466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595192431113e1" y3="1.351943994622e1" z3="-7.496312444687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600449042100e1" y3="1.493996600441e1" z3="2.208343404135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722352476936e1" y3="1.561963089185e1" z3="2.704566248738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968195504712e1" y3="1.278549624420e1" z3="2.882562280855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847594078412e1" y3="1.349318438847e1" z3="2.244132777578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846263674123e1" y3="1.488853447867e1" z3="2.666890924650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969161902102e1" y3="1.560840086961e1" z3="2.072397157978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106973374125e-3" y3="1.707666385852e1" z3="-2.195219117652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238444773254e0" y3="1.775296880410e1" z3="1.582972470305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210020364653e0" y3="1.916098974390e1" z3="2.130985137528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.449402386239e-2" y3="1.986158202368e1" z3="1.750122636884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473842774444e0" y3="1.701650520860e1" z3="1.369278911232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265182600079e0" y3="1.775264560748e1" z3="6.142365212096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263554446617e0" y3="1.913927767014e1" z3="1.854030122268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498727804784e0" y3="1.986050922544e1" z3="2.328605876849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907008295766e0" y3="1.699656445481e1" z3="1.705885229351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705889970158e0" y3="1.771755807691e1" z3="2.149782994817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708522658183e0" y3="1.914401003787e1" z3="2.279603036447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944688900460e0" y3="1.985346934483e1" z3="1.694197491618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408946790305e0" y3="1.697829068572e1" z3="-2.240316672847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121174471015e0" y3="1.772040507729e1" z3="-1.754960498817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153406311890e0" y3="1.915065230187e1" z3="6.403718550406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369370653400e0" y3="1.983634856543e1" z3="5.809546490604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849254665206e0" y3="1.705040748790e1" z3="2.108763784892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638386718635e0" y3="1.774588366141e1" z3="1.070058878184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619373534510e0" y3="1.914028673473e1" z3="4.142847545813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845952532712e0" y3="1.983561421193e1" z3="1.274203617054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230403518865e1" y3="1.699136077395e1" z3="-2.997063888793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106469756896e1" y3="1.773077065993e1" z3="-1.914049424603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107451733520e1" y3="1.913308247706e1" z3="9.744531413304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231634670436e1" y3="1.983744646191e1" z3="1.370209403474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480893232651e1" y3="1.701933204496e1" z3="1.521839301378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359521058606e1" y3="1.773760441777e1" z3="-2.298250238325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354798082095e1" y3="1.917708685288e1" z3="2.842329542424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476263122158e1" y3="1.986659605185e1" z3="2.901968230101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722469185814e1" y3="1.703148767680e1" z3="3.148494231243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600768888918e1" y3="1.773568088484e1" z3="2.200269139576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600675804506e1" y3="1.914597784302e1" z3="6.108543151652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721342961594e1" y3="1.983331582463e1" z3="4.372506921643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967675204278e1" y3="1.703647584164e1" z3="2.225491612140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843993044649e1" y3="1.774457468901e1" z3="2.879928515352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845128559819e1" y3="1.914947825419e1" z3="2.036672905180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967743163744e1" y3="1.987932854706e1" z3="1.911416904617e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.601980112018e-2" y3="1.643466452792e1" z3="-1.525684969778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680162837657e0" y3="1.728878118105e1" z3="-1.447903430690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301210050113e1" y3="1.735096492730e1" z3="-1.501861450498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.420544008129e0" y3="1.404235023417e1" z3="-1.468422581703e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045941402109e1" y3="1.515175479677e1" z3="-1.375178693623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658408232508e1" y3="1.315388651285e1" z3="-1.312523318367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.258885388977e0" y3="9.903128590680e0" z3="-1.380419265011e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.894061316550e0" y3="8.940496975414e0" z3="-1.511554457792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349329955005e1" y3="9.923910408787e0" z3="-1.423605606832e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.126020638975e0" y3="8.797176611196e0" z3="-1.491750133340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047036537246e1" y3="8.791996714294e0" z3="-1.480089254702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777146285058e1" y3="6.737372403452e0" z3="-1.344578133644e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859381183609e0" y3="2.562702723799e0" z3="-1.420116116431e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503095848350e0" y3="2.574690903056e0" z3="-1.390427609949e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.408470007953e1" y3="2.558148441039e0" z3="-1.349752880632e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306559649858e0" y3="1.476939932180e0" z3="-1.398569273191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.659762219411e0" y3="1.371392100936e0" z3="-1.473000472342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661750820569e1" y3="3.776246436950e-1" z3="-1.495303450177e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0236,-.0139,.0648;-1.1911,.6913,.0175;-1.173,2.132,-.2341;.024,2.8893,.0811;2.5056,-.0001,.1248;1.2742,.7029,-.1701;1.2732,2.1884,-.0997;2.5096,2.8662,.2188;4.9474,.0003,.1356;3.7078,.7117,.1021;3.6794,2.1325,.1264;4.9068,2.8728,-.0903;7.3617,-.0298,.04;6.1759,.6772,.0226;6.1994,2.1193,-.2173;7.4049,2.851,.1243;9.87,-.0154,.1169;8.6296,.6832,-.2184;8.6266,2.1384,.0616;9.8554,2.8386,.3079;12.304,-.0196,.2599;11.0617,.6858,.2352;11.0624,2.135,.2926;12.267,2.8575,.2611;14.7223,.0122,.0195;13.5222,.6851,.1472;13.4906,2.1403,-.0718;14.7553,2.891,-.0766;17.2538,-.0121,-.2358;15.9435,.7475,-.2589;15.9948,2.1575,.0656;17.1879,2.8357,.1632;19.7024,.0229,.0979;18.4708,.7435,.0443;18.423,2.1175,.0988;19.6426,2.875,-.1285;.0081,4.2548,.2441;-1.237,4.9723,.2337;-1.2255,6.393,.2961;-.0017,7.1076,.322;2.4962,4.2763,.3543;1.2537,4.9891,.3448;1.2345,6.3805,.3475;2.469,7.1181,.3237;4.9413,4.2877,.2488;3.7205,4.9893,.3767;3.7216,6.406,.2972;4.9315,7.0776,.094;7.3933,4.2401,.2505;6.1614,4.9621,.249;6.1679,6.3836,.1839;7.3948,7.0606,.0878;9.8418,4.254,.386;8.6185,4.9572,.3494;8.6158,6.3615,.2427;9.8523,7.058,.1854;12.2853,4.256,.3377;11.0654,4.9639,.4071;11.0535,6.3804,.3299;12.2905,7.1128,.2996;14.7499,4.3115,.2339;13.5288,4.9884,.3253;13.5265,6.39,.3883;14.7536,7.0966,.3627;17.2137,4.275,.1895;15.9776,4.994,.2307;15.9652,6.3906,.2611;17.1667,7.1258,-.0691;19.6684,4.2897,.1778;18.4247,4.9562,.1654;18.4606,6.3814,-.111;19.6905,7.1063,.1409;-.0286,8.4936,.1797;-1.2283,9.2204,.1919;-1.2225,10.654,.1879;-.0157,11.3826,.0936;2.4524,8.4865,.1892;1.2117,9.185,-.0686;1.2361,10.6705,-.1565;2.5038,11.3558,.1761;4.9177,8.4784,-.312;3.6464,9.2251,-.1827;3.7025,10.6599,.1208;4.9344,11.3474,.2772;7.4326,8.4895,-.198;6.1739,9.2696,-.316;6.169,10.6634,.128;7.3787,11.3325,.2721;9.8518,8.4753,-.1801;8.6407,9.246,.0559;8.6205,10.6106,.1943;9.8646,11.3376,.2476;12.3153,8.4634,.057;11.1172,9.2193,-.2671;11.0886,10.6632,.0656;12.2811,11.3616,.1616;14.7822,8.5048,.1553;13.5456,9.1527,-.189;13.5275,10.6949,-.2021;14.7805,11.3783,.0489;17.2034,8.5444,.1655;15.9806,9.2295,.1275;15.9831,10.6616,.0529;17.2271,11.3284,.1515;19.6672,8.503,.1805;18.4312,9.2149,.1962;18.4275,10.6446,.251;19.6815,11.361,.2566;.0018,12.7604,.0901;-1.2006,13.4981,.2048;-1.2267,14.9012,.0732;-.008,15.5944,-.3504;2.5063,12.7487,.2665;1.2835,13.42,-.1309;1.2898,14.8923,-.3177;2.4908,15.6104,.0813;4.9185,12.7611,.4177;3.7079,13.4698,.3463;3.6886,14.9006,.2566;4.9245,15.6037,.2666;7.3928,12.761,.3982;6.1626,13.4673,.4206;6.1658,14.8843,.3107;7.3813,15.5655,.1503;9.8689,12.7538,.3108;8.6174,13.4712,.3262;8.5827,14.8655,.1834;9.8201,15.5937,-.1408;12.3119,12.7582,.3526;11.0815,13.4423,.3008;11.0985,14.8616,-.0589;12.3476,15.5925,.0691;14.7339,12.7813,.2187;13.5343,13.4798,.3404;13.5326,14.9104,.2397;14.7787,15.6289,.2144;17.2475,12.7646,-.069;15.9519,13.5194,-.075;16.0045,14.94,.2208;17.2235,15.6196,.2705;19.682,12.7855,.2883;18.4759,13.4932,.2244;18.4626,14.8885,.2667;19.6916,15.6084,.2072;.0011,17.0767,-.2195;-1.2384,17.753,.1583;-1.21,19.161,.2131;.0245,19.8616,.175;2.4738,17.0165,.1369;1.2652,17.7526,.0614;1.2636,19.1393,.1854;2.4987,19.8605,.2329;4.907,16.9966,.1706;3.7059,17.7176,.215;3.7085,19.144,.228;4.9447,19.8535,.1694;7.4089,16.9783,-.224;6.1212,17.7204,-.1755;6.1534,19.1507,.064;7.3694,19.8363,.0581;9.8493,17.0504,.0211;8.6384,17.7459,.0107;8.6194,19.1403,.0414;9.846,19.8356,.1274;12.304,16.9914,-.2997;11.0647,17.7308,-.0191;11.0745,19.1331,.0974;12.3163,19.8374,.137;14.8089,17.0193,.1522;13.5952,17.7376,-.2298;13.548,19.1771,.0284;14.7626,19.8666,.029;17.2247,17.0315,.3148;16.0077,17.7357,.22;16.0068,19.146,.0611;17.2134,19.8333,.0437;19.6768,17.0365,.2225;18.4399,17.7446,.288;18.4513,19.1495,.2037;19.6774,19.8793,.1911;-.096,16.4347,-1.5257;6.6802,17.2888,-1.4479;13.0121,17.351,-1.5019;1.4205,14.0424,-1.4684;10.4594,15.1518,-1.3752;16.5841,13.1539,-1.3125;1.2589,9.9031,-1.3804;6.8941,8.9405,-1.5116;13.4933,9.9239,-1.4236;4.126,8.7972,-1.4918;10.4704,8.792,-1.4801;17.7715,6.7374,-1.3446;-1.8594,2.5627,-1.4201;5.5031,2.5747,-1.3904;14.0847,2.5581,-1.3498;1.3066,1.4769,-1.3986;8.6598,1.3714,-1.473;16.6175,.3776,-1.4953;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6006780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4678209</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0006217</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9860154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0129609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1821985</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8293998</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7647454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0853959</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8393152</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8078952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0688566</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2169217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1625670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0856953</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6860600</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6341112</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0703290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7939010</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7508737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0691686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8103340</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7772357</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0670767</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8187728</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7977167</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0659376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8215562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8071280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0656689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8217761</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8151697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0658631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8199079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8161495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0660910</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8200068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8172311</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0661182</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8218020</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8206295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0660815</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.822229</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-5.102202429252e-1 -1.502852299367e-1 4.544073777321e-2 6.186820207752e-1 7.754939560706e-3 -4.380068682398e-2 4.908394061028e-2 -2.042474866125e-2 1.224263673248e-1 1.728970349024e-1 7.382174300746e-3 -4.149202898847e-2 4.078438256543e-1 -2.953211671798e-1 4.473375036583e-2 -2.062094506313e-1 -4.788477271128e-1 -6.049127126178e-2 -4.028622763095e-2 2.289016341337e-1 -6.062559202433e-2 -9.860809682919e-3 3.516193887592e-2 6.938580842415e-2 -1.146820880439e-1 6.725876287555e-2 -8.722318706918e-2 -4.932985099835e-2 -1.069857672394e-1 8.481824270422e-2 2.982391041969e-1 1.541221471297e-1 -8.250749232575e-2 -2.147455934525e-1 1.612334448401e-1 5.287749305077e-2 3.732757949935e-1 -2.006390713087e-2 -1.432535830235e-1 -2.249198841896e-1 -7.511982501367e-2 -4.100413277277e-2 1.282927058435e-1 1.738623211940e-1 1.033585629580e-1 -2.593071289388e-1 3.401294237484e-1 -5.492336372864e-2 2.241488862654e-1 -3.422702753091e-1 
4.709574083367e-2 -3.282352923817e-1 1.907803733361e-1 7.065661754800e-2 2.777827627222e-1 5.762562943251e-3 -9.046399110732e-1 -3.225282129252e-2 1.996258569905e-1 6.459333503341e-2 3.535724380533e-3 3.305543936809e-2 -2.109204461740e-1 5.613348993960e-2 2.444614406603e-1 -7.640029934451e-3 7.676750997384e-2 -2.561717483865e-1 -2.945682313449e-2 1.716552170966e-2 5.304097456100e-2 -1.439484243318e-2 1.275418718078e-1 -4.957518874410e-1 -4.820877817126e-2 -3.487101284802e-1 2.132843265671e-1 4.286131669144e-2 -2.781949491329e-1 -3.797859174045e-1 -6.409555740009e-2 2.952520527284e-1 2.001267362652e-1 5.430037451415e-2 -3.445831078631e-1 3.389283527622e-1 -1.600155651604e-1 5.465458088467e-1 -7.747232078612e-2 -2.093322091663e-1 8.446918771198e-2 3.125207799609e-1 -5.301740040459e-2 7.000221595009e-2 -6.417953453721e-2 -1.608081717768e-2 -4.453193514075e-1 -1.359033706485e-1 2.375972843423e-2 -5.498299276988e-2 -1.271306754259e-1 -1.000018107405e-1 -4.190065448955e-2 -1.417549280223e-2 -1.102757013937e-1 
-1.239374542605e-1 -2.609537988765e-1 3.240619187309e-2 1.869250133828e-1 1.224077513252e-1 -1.817352374104e-2 2.863958389208e-1 -1.362478873046e-1 2.108790984873e-1 -3.498812615509e-2 3.285181624936e-1 -6.150724420146e-2 -8.331300180882e-2 -6.275373384448e-1 -4.394649298559e-2 -7.898606331900e-2 3.097301598058e-1 -1.405301056637e-2 -8.501348378783e-2 -4.160586457189e-1 -5.777347313296e-3 1.742167913967e-1 3.761123603942e-1 2.587709638917e-1 2.859772851798e-2 -1.880329222064e-1 -1.106183722367e-1 -1.400918054984e-1 6.825730701410e-2 -2.809541170495e-3 6.134380631162e-3 -3.361282619895e-1 -2.462227139727e-2 3.519808153263e-1 2.607933373362e-1 8.886541437726e-2 -5.715491673022e-2 -2.014618185021e-1 6.135463087642e-3 5.794915749451e-2 -3.733085629293e-1 1.422619855769e-2 -2.346794558222e-1 -2.029329283299e-2 9.097017513423e-2 1.358182291731e-1 2.739144989564e-1 -9.993689166044e-2 -1.054826816687e-1 -1.547542151116e-1 -5.504423457833e-2 1.019157359801e-1 -4.031861715695e-1 8.840763186565e-2 -1.328557132457e-1 
-7.485717437862e-2 -2.140147500530e-2 -3.785605097472e-2 2.917225263173e-1 6.377998838924e-3 -1.803632087193e-1 -1.125483816842e-2 -1.597287955836e-1 1.847654242988e-2 4.211627244865e-3 5.786646684716e-2 8.947922244964e-2 -6.701467897383e-2 1.143821323401e-1 -2.497455526809e-2 1.911507338316e-1 2.312023524534e-2 2.793817269853e-1 -3.406692095547e-1 1.216594023464e-1 -6.227026612988e-2 -1.434899981918e-1 1.024493451453e-2 9.127522066525e-3 -2.677345959046e-1 1.030357910107e-1 -1.565712756928e-1 3.617959759085e-1 5.299397513164e-2 1.967967492658e-1 1.402956014060e-1 -1.405161889198e-1 5.273902340548e-2 -1.090548537698e-1 -8.380781796516e-2 -4.521701254222e-2 -1.134999497063e-1 1.030975512884e-1 -2.313668617942e-1 1.495284902902e-1 1.222005719519e-1 -8.202391727065e-2 -2.866069015048e-1 -2.075824529078e-1 -2.443045466133e-1 -3.330329012583e-2 -8.392560256009e-2 8.264325049662e-2 -2.018113876523e-1 6.415213173286e-2 -1.228397093221e-2 -1.207213564541e-1 -1.181065535695e-1 4.465230409536e-2 -1.299177710376e-1 
2.181317758059e-1 -1.767353388580e-1 2.578358657052e-1 1.926955524350e-1 1.137110455579e-1 -8.732455409427e-2 -5.452548268667e-2 -2.321817603360e-1 -3.630222818276e-2 1.739224862901e-2 9.187813866480e-2 -1.117952456830e-1 -6.477731371155e-3 -1.645485543163e-1 4.301226326207e-2 -1.377320104457e-1 3.058288400353e-1 2.163931022687e-1 -1.171535639441e-1 3.048739361765e-1 -6.904707018047e-2 1.817937117823e-1 -1.297988689474e-1 1.346957308730e-2 -1.454323235316e-1 -2.590071073874e-1 2.312296000460e-1 5.245488946472e-2 2.122715652327e-1 1.133758135517e-1 1.020684050916e-1 2.391173804131e-1 2.977790763815e-2 8.055932923639e-2 -4.947829037030e-1 -1.922217566973e-1 -9.381134581655e-2 -2.753687254870e-1 3.685494619470e-1 -1.228180281132e-1 -2.017625466631e-1 -4.308603778553e-1 1.172611029357e-1 -8.218497685292e-2 6.658480719660e-2 -2.503830106994e-2 -3.532158209911e-2 2.433813194183e-1 5.881317989299e-2 -4.481343498714e-1 -1.914215498731e-2 1.392266190471e-1 -2.670107005026e-2 -4.553060023105e-1 7.416863876828e-2 
3.886402397790e-1 2.602098085895e-1 -1.073850257886e-3 3.267866241379e-2 -1.003299426503e-1 -1.630162437421e-1 -7.859259991604e-2 1.755100308557e-1 6.280796590043e-3 2.596056589754e-1 4.695945564831e-1 2.830949088936e-1 -4.192192611827e-1 -2.280627788044e-1 -7.854900134631e-2 6.203869519872e-1 5.790627044578e-2 -1.414214297160e-1 -8.699241840045e-2 -1.201245914373e-1 -1.718017413711e-1 3.736530364857e-1 -1.585756532187e-2 -8.626584489592e-3 1.393792144226e-2 7.564574610558e-2 -1.546480128876e-2 -4.704535072950e-1 2.915999777345e-1 1.020682104087e-1 6.433834380991e-1 4.873152897542e-1 -2.113979944578e-2 -2.813573805730e-1 3.185871022646e-1 -9.474957387867e-3 3.684839310678e-1 -2.373469624981e-1 1.976638401642e-1 -4.806646872374e-1 1.737866441219e-1 -1.685498877789e-1 -4.978121499133e-2 3.461267295213e-1 4.857722074934e-3 -5.120154806844e-1 2.529199258458e-1 1.321947804196e-1 7.591658155219e-1 -1.914090677308e-1 1.025262394283e-2 -5.464433452912e-1 -1.393628338963e-1 8.820432217570e-2 -2.642079662498e-2 
-1.173705671087e-1 8.948017334431e-2 -1.614771778837e-1 -4.547339716054e-3 -1.512988153576e-2 5.813740099222e-1 -3.195507789697e-1 -2.241460659997e-1 -2.237372663517e-1 3.928356614297e-1 2.193554255624e-1 1.741618644526e-1 2.419930524633e-2 -1.007784057492e-1 -3.830587350189e-1 6.711028118744e-1 -2.982996350812e-1 -1.154024030836e-1 -3.724658436779e-1 2.465572655194e-1 1.948540284276e-1 2.042066774081e-1 -1.306108748590e-1 8.469139238041e-1 -7.076299943480e-2 1.642465866951e-2 -6.322838675143e-1 1.501565136890e-2 -4.043059401036e-3 2.395560603636e-1 1.169569329709e-1 1.170406721397e-1 -1.958350571442e-1 -2.028159129653e-1 4.838456721690e-3 -4.228898261803e-2 -1.793294681510e-1 -2.967795882379e-2 -2.800895288838e-2 1.686094046377e-1 -9.803921784579e-3 -2.468805633856e-1 -8.975018606750e-2 6.445039752540e-3 2.297845541902e-2 -1.644408167387e-1 4.564337342250e-2 -3.896659316944e-1 -2.730655875937e-1 4.194121587481e-2 -1.763022736193e-1 -1.898054682287e-1 5.014535015229e-2 4.379820839076e-1 6.312793225602e-2 
4.195209819398e-2 -1.851588254880e-1 5.213967983003e-2 -2.747115315446e-1 -7.640972849829e-1 -3.626616996557e-2 9.392671512930e-2 2.413840928218e-1 2.542674089607e-1 -1.303220565433e-1 2.609349810331e-1 -3.393040580230e-1 7.825277197973e-2 -7.386092365982e-2 -5.988486455544e-1 1.859233117877e-3 -1.414556664783e-1 -1.287650547068e-1 -2.013638450087e-1 4.659437671932e-1 -7.925758707589e-2 -1.618647968274e-1 -3.528699612473e-1 1.956615202129e-1 -1.501430538586e-1 3.947388783144e-1 -8.637903858436e-2 3.148077682103e-1 1.549632021467e-1 2.991747239016e-2 -6.842565923801e-2 3.144935905537e-1 -1.151886929034e-1 5.359591549630e-1 -2.942547309482e-1 1.079535589876e-1 -2.020997024760e-2 6.717563436966e-2 -3.446976563058e-1 1.114255570248e-1 2.989574129238e-1 -2.959147971215e-1 -5.189115791099e-2 -2.903450647057e-1 1.627883865076e-1 -5.660824065052e-2 8.158995082580e-2 3.724410792575e-1 -1.078399986356e-1 -4.619960262310e-1 -2.767656783292e-1 -2.817012344131e-3 1.258105693701e-2 8.142341602180e-2 2.726558984037e-1 
2.104599144242e-1 -4.682028821006e-2 -1.031551548647e-1 -3.659774931359e-1 2.428321441151e-1 1.244757901535e-1 9.337555566254e-2 1.697051729763e-1 -2.492444179245e-2 9.681336820531e-2 -5.402722694807e-2 7.009066239811e-2 -1.775390440898e-2 3.706422032140e-1 -8.416898644681e-4 1.435052632645e-2 -2.170446755112e-1 -1.020650548056e-1 -9.928537957224e-2 -1.335482213274e-1 -1.322666749339e-2 -6.181851731854e-3 1.404090467093e-1 -3.888641499592e-2 -1.658253896679e-1 1.314493620641e-1 2.159302033307e-1 2.211855172106e-1 3.065460973769e-2 -7.957208379461e-2 -3.129998836946e-1 7.476307928715e-2 1.054066094281e-1 -1.131973671240e-1 1.087147467240e-1 1.640077102932e-1 -2.214715785106e-1 -9.553672652536e-2 1.981585416377e-1 1.558941776154e-1 1.950269141453e-1 -2.086488769477e-2 -1.671954169891e-1 1.325161895176e-1 5.570601222026e-2 9.613691228866e-2 -6.966645003886e-2 -1.000045550084e-2 -1.253677732309e-1 -2.252603155009e-1 -2.176773261473e-1 8.908124211100e-2 -3.465875352114e-1 7.193004917689e-2 3.362726797008e-1 
3.117521317484e-1 -1.391976105507e-2 -1.085513080909e-1 2.745940420316e-1 4.336876276301e-1 -1.003749676267e-1 -5.742617985671e-2 -9.895875028586e-2 1.416793950947e-1 -3.395876478528e-1 -3.626907230331e-3 -1.375948071016e-1 4.625787455078e-1 7.177017437937e-2 -6.062635375966e-1 3.042384825229e-1 -2.920406754458e-1 4.725515114879e-2 3.482583216875e-1 2.644872872167e-1 1.221648815223e-1 -3.925049482268e-1 -6.276991514444e-2 -2.576790667906e-1 2.592419863049e-1 1.033245557720e-1 3.886832796643e-2 -1.923112061407e-2 -9.539225455642e-2 -5.108993942120e-2 -1.271567187558e-1 1.098112277332e-2 8.890456249426e-2 4.499197854793e-1 7.144335034542e-2 4.070985906520e-1 -2.858178240007e-1 8.374402527709e-2 -9.285342875234e-3 4.025690824181e-1 3.548191545667e-2 8.056641669847e-1 -1.446488299764e-1 1.192872304471e-1 -3.245690635624e-1 4.830940989000e-1 1.297491425232e-2 1.136937280564e-1 -4.410704013916e-1 2.126592001235e-2 -1.128251080529e-1 -1.461671506562e-1 -1.412365987587e-1 3.699042228137e-1 7.377584694587e-2 
-8.787376932947e-2 6.535594031262e-3 -2.599918651360e-2 -3.780213645516e-1 1.147610649438e-1 -2.916031877905e-1 -1.810192520695e-1 1.678261584060e-2 -2.722465830860e-1 1.548411794558e-1 2.454558278065e-1 1.827287521183e-2 -3.005212533127e-1 1.192130207735e-2 -1.066330663875e-1 2.109230153570e-2 1.704701557868e-1 -1.337394671637e-1 -2.676740435051e-1 1.617796839076e-1 3.436077330599e-2 1.572522608952e-1 2.059337240600e-1 3.607409254702e-2 -8.424049855143e-2 -1.932886750105e-1 1.767650330141e-2 -1.809896481018e-1 8.278784084357e-2 -2.716861081777e-2 5.149641749474e-2 -7.077646206259e-2 9.457035030629e-2 -3.103398002037e-1 4.763779435086e-2 -5.179034203990e-2 -1.802162584862e-1 -1.514106062851e-1 -7.466722136508e-2 5.416733729312e-2 -7.670419101604e-2 7.741301632363e-2 8.363526337010e-2 8.276437591278e-2 5.347727182825e-1 8.956433673838e-1 2.367066888763e-4 -1.054488725479e-1 2.110496044431e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.563357498824e-2 2.219438512328e-2 1.517140057843e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.046399110732e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.265756503173e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.046399110732e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017767965007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979947021713e-1 5.077099212914e-1 4.621137416679e-1 7.656346245645e-1 4.569195113201e-1 5.026423334655e-1 1.756004253890e-1 4.865008083866e-1 4.895739934075e-2 3.307829316683e-2 4.624864381147e-3 3.014987819851e-2 4.584146166382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017348363118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955753858835e-1 5.079667136362e-1 4.647424273908e-1 7.585102527657e-1 4.527341615513e-1 4.781951738517e-1 1.834422821273e-1 5.140775945090e-1 4.579546159580e-2 2.649131897314e-2 4.920367182856e-3 3.565018817769e-2 4.924703547265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994688003497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860388988743e-1 5.873749633693e-1 3.859629475550e-1 5.902691844216e-1 3.905237445616e-1 5.458519374570e-1 3.022899629879e-1 5.141429779291e-1 5.136294568408e-2 6.376438059498e-2 6.004373301257e-2 6.034180716289e-2 5.672051988702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036107057108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.100576724847e-1 5.014840950314e-1 4.607645423737e-1 7.690996624623e-1 4.848647885421e-1 5.060150885033e-1 1.823172670522e-1 4.616919310968e-1 4.937543292057e-2 3.067430466360e-2 9.098548640905e-3 2.538380229277e-2 4.527992104347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013345682914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931029424837e-1 5.104613629884e-1 4.510540087059e-1 7.603610932707e-1 4.597933582632e-1 5.066831082657e-1 1.821419936075e-1 4.889113060343e-1 4.763126559915e-2 3.208201117956e-2 5.249036722113e-3 2.872375277438e-2 4.715044301908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992597828394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853401938836e-1 5.894067992623e-1 3.875990802818e-1 5.844603590264e-1 3.925895004545e-1 5.114975173777e-1 2.957318640503e-1 5.589761695087e-1 5.706543083924e-2 5.791800891533e-2 6.061175187278e-2 6.226884178270e-2 4.913231113888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973139231376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882316767617e-1 5.904968158196e-1 3.937595582091e-1 5.729290884862e-1 3.816163846282e-1 5.134581314912e-1 2.869564116565e-1 5.659716756980e-1 5.289757874843e-2 5.021815517830e-2 6.436911921234e-2 6.314042825984e-2 4.909420722657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020269657543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868829884065e-1 5.121656205376e-1 4.538906446730e-1 7.636645109892e-1 4.619249806636e-1 5.031913327489e-1 1.879749704584e-1 4.863459679105e-1 4.779655226162e-2 3.286910750419e-2 5.973707678881e-3 2.999681922187e-2 4.759245448904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989751245482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769334078811e-1 5.194969233300e-1 4.508905813062e-1 7.578002328119e-1 4.347069621694e-1 5.018400997012e-1 1.760276241306e-1 5.092319527521e-1 4.782261331254e-2 3.201233002913e-2 2.538309474563e-3 3.374633983200e-2 4.670386875080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996074426717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742557904794e-1 5.217058482157e-1 4.420513115598e-1 7.481220426257e-1 4.486275018491e-1 5.057641320244e-1 1.813358645995e-1 5.062002041435e-1 4.664684267030e-2 3.467236537017e-2 3.176014749765e-3 3.484517897648e-2 4.867132945345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005367962711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918938582080e-1 5.126508819275e-1 4.317124188590e-1 7.426564732788e-1 4.731495466744e-1 5.155968937157e-1 1.866921914113e-1 4.852623043636e-1 4.663154996632e-2 3.512671539600e-2 6.214195626851e-3 2.876764738482e-2 4.901328589872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977451983435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951756521748e-1 5.843320660821e-1 3.947843344313e-1 5.789916950563e-1 3.853582436383e-1 5.465547411052e-1 2.895027401269e-1 5.251394365456e-1 4.933734209750e-2 5.832848221268e-2 6.661526319469e-2 5.176168969017e-2 5.157029707983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021092887334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996036069174e-1 5.101683064428e-1 4.572006972795e-1 7.622678670404e-1 4.625885818601e-1 5.061155844928e-1 1.740991127899e-1 4.879746964907e-1 4.816075935929e-2 3.294168955194e-2 4.389807454385e-3 2.828675328038e-2 4.729542437485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018754892041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936144355286e-1 5.094262471938e-1 4.587221137152e-1 7.489383304495e-1 4.565620694264e-1 4.843942933827e-1 1.882070858068e-1 5.153123329381e-1 4.549911909291e-2 2.696927769398e-2 4.890776374674e-3 3.626294616582e-2 4.995586427266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990306406715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875673419975e-1 5.862755119144e-1 3.861608617473e-1 5.869565022225e-1 3.894792115955e-1 5.451262033416e-1 3.050391476063e-1 5.127235342442e-1 5.142185219377e-2 6.322709626932e-2 5.891998464434e-2 6.030059740046e-2 5.710856153807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037570035322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103279526715e-1 4.993834991503e-1 4.485093312211e-1 7.695515038881e-1 4.770007211596e-1 5.078880557086e-1 1.897492691038e-1 4.704766330420e-1 4.847561340599e-2 3.314937252546e-2 8.751965659801e-3 2.711199513968e-2 4.719412264625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011715278810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970721160218e-1 5.114334623359e-1 4.536263695396e-1 7.515809570361e-1 4.627226005928e-1 5.060609521340e-1 1.795362310514e-1 4.886931474080e-1 4.687785735856e-2 3.297701206387e-2 5.993147302463e-3 2.754766159683e-2 4.759376436848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994950485412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.580092199012e-1 6.077523258497e-1 3.892771223780e-1 5.668597986443e-1 3.869147457765e-1 5.118547709170e-1 3.145012532922e-1 5.485560583232e-1 5.782949049744e-2 6.584426215309e-2 6.938389417393e-2 6.882873773094e-2 4.933880577399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.922957213530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.197331189828e-1 5.851881982513e-1 4.348809908278e-1 5.566969541771e-1 4.049021835362e-1 5.080533967645e-1 2.377199506168e-1 5.527187307159e-1 4.873966322193e-2 3.505123997541e-2 4.525593383143e-2 4.762910457156e-2 4.638774805766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009926711112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877126206755e-1 5.105740261375e-1 4.479347505308e-1 7.632691741403e-1 4.481903907776e-1 5.058758642801e-1 1.870461648256e-1 4.950549115659e-1 4.832509776190e-2 3.243039274978e-2 5.694015965638e-3 3.070567045159e-2 4.711363124946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997172281105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795788879653e-1 5.187583304708e-1 4.544960069627e-1 7.634870473353e-1 4.459820886290e-1 5.005584011077e-1 1.707887983453e-1 5.003302733706e-1 4.805223736951e-2 3.194541932008e-2 2.045037176675e-3 3.462832394352e-2 4.652142910817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998793784872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838319716928e-1 5.156452950146e-1 4.469209557108e-1 7.584481250086e-1 4.503075164527e-1 4.954908841611e-1 1.775986075616e-1 5.061842286654e-1 4.526960619153e-2 3.231764453086e-2 2.711350963973e-3 3.486588969318e-2 4.920170922471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990479206413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778659337601e-1 5.203382664959e-1 4.393425512858e-1 7.431209103744e-1 4.489359352013e-1 5.051697909562e-1 1.789476447990e-1 5.101011269412e-1 4.562566921317e-2 3.363411135188e-2 2.325903124451e-3 3.595126376800e-2 4.912009914146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015055671724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926231435170e-1 5.096695046183e-1 4.432435209035e-1 7.632652047393e-1 4.705042220414e-1 5.110679733092e-1 1.823486748845e-1 4.817092854010e-1 4.742782543501e-2 3.233269816970e-2 5.889357607280e-3 2.761228967844e-2 4.736197141921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014574967423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945511510043e-1 5.091608076561e-1 4.452557339786e-1 7.482708164157e-1 4.652228549310e-1 5.057443257616e-1 1.890532659174e-1 4.934092487682e-1 4.729369262286e-2 3.435973293887e-2 5.868329024358e-3 2.822441083862e-2 4.816059756525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023539966996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981116705428e-1 5.061023777333e-1 4.707113461257e-1 7.710907135692e-1 4.544425538452e-1 4.723419051853e-1 1.792385331060e-1 5.096259282372e-1 4.601625428473e-2 2.622792831862e-2 4.826801207021e-3 3.556920865421e-2 4.923474618675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982645037086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908976375022e-1 5.885400430929e-1 3.897743176139e-1 5.738667583851e-1 4.071405520093e-1 5.432819360950e-1 2.904240243650e-1 5.189958809948e-1 4.841206505535e-2 6.065123603670e-2 6.242343265137e-2 5.468396950110e-2 5.355318378318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977963445487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835113483370e-1 5.937793410755e-1 3.853070257381e-1 5.809848091631e-1 3.805875664454e-1 5.525015399884e-1 2.845475387053e-1 5.334165386365e-1 5.093553667421e-2 5.851674573330e-2 6.081585095898e-2 6.016990980936e-2 5.288969422148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975242705485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962152662747e-1 5.828073680053e-1 3.855965517309e-1 5.888539030260e-1 4.012406632944e-1 5.452904882245e-1 2.888403711151e-1 5.099612663504e-1 4.972485557096e-2 5.950806065144e-2 6.212913164109e-2 5.247185551356e-2 5.260292408691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984900095388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906207609403e-1 5.850232639429e-1 3.977154689314e-1 5.768626259772e-1 3.893060002576e-1 5.387714151989e-1 3.034939241822e-1 5.167512487337e-1 5.155320719372e-2 6.154834279859e-2 6.244162646837e-2 5.763586768659e-2 5.317634307686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037367163445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.100689732314e-1 5.028473361563e-1 4.717939442461e-1 7.745435882117e-1 4.729639152813e-1 4.741094340951e-1 1.748249856462e-1 4.955912118322e-1 4.693006586792e-2 2.686161123815e-2 8.217725705851e-3 3.013298401162e-2 4.848138792159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997114361624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755694592862e-1 5.185099791847e-1 4.442794808615e-1 7.529351070342e-1 4.474211204548e-1 4.988364084226e-1 1.835646031063e-1 5.070329319595e-1 4.656023845873e-2 3.450084217977e-2 2.105568525563e-3 3.747084386444e-2 4.832777828594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996852653007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734746320693e-1 5.197499447732e-1 4.477120346625e-1 7.508820368847e-1 4.333318277468e-1 5.048911243435e-1 1.827682012027e-1 5.162274173649e-1 4.766021229490e-2 3.411877933450e-2 2.454092005546e-3 3.592329752428e-2 4.765905280053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012967662609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915131582859e-1 5.111317553782e-1 4.441233243613e-1 7.526980040297e-1 4.742873614237e-1 5.133968808785e-1 1.872094305772e-1 4.744854693375e-1 4.963615600333e-2 3.507769468131e-2 5.923837829136e-3 2.811873410045e-2 4.536585572259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011990027155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916812062825e-1 5.110910573058e-1 4.468806236761e-1 7.589076229062e-1 4.676773916634e-1 5.126996844154e-1 1.831005374501e-1 4.775032844369e-1 4.974431451475e-2 3.393384363447e-2 5.439591903061e-3 2.783814942201e-2 4.549271954471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976316555533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927863038750e-1 5.862960566049e-1 3.829371194047e-1 5.782147368058e-1 3.899368045983e-1 5.530866896992e-1 2.900405377531e-1 5.247203738285e-1 5.037295318139e-2 5.956403641567e-2 6.568835629740e-2 5.152361219957e-2 5.114897486920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996813208576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815600895133e-1 5.160985314000e-1 4.547669424680e-1 7.547827444070e-1 4.457265838663e-1 5.024569109033e-1 1.812223187187e-1 4.948394428981e-1 4.895390202177e-2 3.650123240500e-2 2.977220961951e-3 3.197024499176e-2 4.495704402123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998264658325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746051864814e-1 5.192542424891e-1 4.410157131256e-1 7.585479342114e-1 4.455956711781e-1 5.058345468043e-1 1.797960304888e-1 5.086179715020e-1 4.718565738409e-2 3.345897860198e-2 2.515471952900e-3 3.429934274050e-2 4.753791136526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998433007581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747526261562e-1 5.203827102211e-1 4.392061896909e-1 7.551651620956e-1 4.521265677477e-1 5.096957426785e-1 1.773643275626e-1 5.037959418198e-1 4.696820145314e-2 3.547510839142e-2 2.197430122462e-3 3.354466571594e-2 4.775833392545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997680171658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783473278587e-1 5.182353363271e-1 4.487715295591e-1 7.602666468926e-1 4.404647155493e-1 5.057149614664e-1 1.756801830958e-1 5.055367585375e-1 4.825589901335e-2 3.565975017416e-2 2.091893790471e-3 3.237577906437e-2 4.627939032932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999121885585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842947288361e-1 5.151210390024e-1 4.487602099623e-1 7.670842527605e-1 4.492759229591e-1 4.982634024147e-1 1.691214681665e-1 5.022879557025e-1 4.652161111223e-2 3.582760783718e-2 1.973170093669e-3 3.309322301743e-2 4.749729372028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998062651935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859213825202e-1 5.142475070255e-1 4.494506768967e-1 7.675862904498e-1 4.499651889046e-1 5.076813737628e-1 1.663968216520e-1 4.935938986447e-1 4.855352307682e-2 3.563605736975e-2 1.860805826402e-3 3.198294468905e-2 4.518618111645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997733486306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830413227412e-1 5.156781539465e-1 4.405325447136e-1 7.629498541482e-1 4.504720834937e-1 5.147314240477e-1 1.695048968176e-1 4.964178886951e-1 4.915435966689e-2 3.637371490152e-2 1.581175805314e-3 3.189369603334e-2 4.540237129498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991852043027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767959065180e-1 5.184936948475e-1 4.474041836306e-1 7.474000662548e-1 4.461777256252e-1 5.081331565160e-1 1.856807905142e-1 4.960216317413e-1 4.939911370383e-2 3.618632665383e-2 2.611831741415e-3 3.181477708685e-2 4.573283819375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012410680191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950639257058e-1 5.092386503157e-1 4.766088623724e-1 7.540113708476e-1 4.420948985743e-1 4.681138369991e-1 1.864161135962e-1 5.197749612625e-1 4.584167184764e-2 2.522980744244e-2 6.313691674012e-3 3.524096737434e-2 4.846192217862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000262148019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777642116504e-1 5.181389446791e-1 4.459338449244e-1 7.630312026533e-1 4.489636843871e-1 5.035008545950e-1 1.746934718308e-1 5.025490475625e-1 4.751604354014e-2 3.374498240308e-2 1.892810534136e-3 3.527676350418e-2 4.725628575491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992635270535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812169513486e-1 5.177781779885e-1 4.481003533358e-1 7.475159792492e-1 4.450254477714e-1 5.007369466494e-1 1.821116787423e-1 5.065504421932e-1 4.710336122676e-2 3.276473929777e-2 3.695926847771e-3 3.295332407237e-2 4.708194181210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015713537024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015543050744e-1 5.040962350270e-1 4.913640400162e-1 7.484117742918e-1 4.471846615818e-1 4.545239362827e-1 1.937121139556e-1 5.138050024890e-1 4.541652249428e-2 2.530549159526e-2 8.223528165628e-3 3.465933245525e-2 4.745659359509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991220040429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757065692687e-1 5.192906497982e-1 4.418690309414e-1 7.493568997189e-1 4.408686609723e-1 5.092304785915e-1 1.831333557102e-1 5.055790342409e-1 4.794029483214e-2 3.618165151317e-2 2.913502556193e-3 3.285401438094e-2 4.629589790403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993146568324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750708182292e-1 5.212751237645e-1 4.412574082911e-1 7.484997995771e-1 4.427711035359e-1 5.068610305407e-1 1.799807650208e-1 5.126260301176e-1 4.763578497258e-2 3.274368589696e-2 2.438348197119e-3 3.392085980668e-2 4.806581037387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997240944476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766349580575e-1 5.196299457566e-1 4.508505669537e-1 7.530649697583e-1 4.423339936072e-1 4.999212153916e-1 1.774660087179e-1 5.095244668033e-1 4.718305222627e-2 3.245508188973e-2 2.504763653560e-3 3.811606053405e-2 4.755586112624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026332158476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043265246733e-1 5.002207913700e-1 4.760647416506e-1 7.807425734330e-1 4.537014344283e-1 4.661146170089e-1 1.764000479376e-1 5.069937361021e-1 4.556535629925e-2 2.677947986221e-2 6.042746325842e-3 3.516102155858e-2 4.821908782665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994194715374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771021735113e-1 5.189884579135e-1 4.395148225609e-1 7.553455348142e-1 4.436454561061e-1 5.086077175301e-1 1.778979482426e-1 5.097922309220e-1 4.665756251739e-2 3.435942882672e-2 1.745778149635e-3 3.275167744959e-2 4.778592682943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996218096557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755567998333e-1 5.188839975333e-1 4.413651574072e-1 7.591749942534e-1 4.416232589978e-1 5.088293488959e-1 1.789358333931e-1 5.087437225765e-1 4.782877820213e-2 3.351617359914e-2 2.157904821090e-3 3.254505655570e-2 4.705707048873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001316447540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813742599252e-1 5.166429462327e-1 4.519374645673e-1 7.517347089499e-1 4.433593643352e-1 5.032013191455e-1 1.769415371755e-1 5.072157385148e-1 4.830029321339e-2 3.391824021084e-2 2.656396561415e-3 3.729005687364e-2 4.674412183440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024430556943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020255362858e-1 5.041005970894e-1 4.821190599212e-1 7.623199313967e-1 4.545796004776e-1 4.626574105704e-1 1.849425656107e-1 5.107953563911e-1 4.525373846634e-2 2.548907032046e-2 6.868016891355e-3 3.506658425817e-2 4.821308926338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995007823463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787356375219e-1 5.187634765210e-1 4.474079261748e-1 7.515284450624e-1 4.452327223315e-1 5.076175571155e-1 1.771115382521e-1 5.032409153734e-1 4.848112035906e-2 3.529641237231e-2 2.730281717170e-3 3.251443079319e-2 4.634735986875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993438004687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769853336966e-1 5.193509889282e-1 4.412654115154e-1 7.562675118837e-1 4.407389272462e-1 5.081252063723e-1 1.749445357955e-1 5.128201295899e-1 4.696729832583e-2 3.307799524215e-2 1.870926513004e-3 3.291343516445e-2 4.811030441344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992895636851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734141396621e-1 5.214599644969e-1 4.415638461176e-1 7.487525403317e-1 4.421351072470e-1 5.068041766173e-1 1.815672280479e-1 5.114570946710e-1 4.786650488426e-2 3.352222697196e-2 2.912394893619e-3 3.405949684940e-2 4.738091606069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994960579844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756779215992e-1 5.183408523082e-1 4.515612768208e-1 7.485952147175e-1 4.442198541854e-1 5.017902965208e-1 1.882124160815e-1 4.995533327491e-1 4.882024597524e-2 3.601314949957e-2 3.948017988749e-3 3.288195464305e-2 4.534604675513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009377678610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905757486967e-1 5.111123357626e-1 4.674540716287e-1 7.621004472935e-1 4.409039462212e-1 4.727321666047e-1 1.821508041543e-1 5.212590894608e-1 4.595052070780e-2 2.596620232739e-2 5.646051118100e-3 3.484456001523e-2 4.868173461876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997653341239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751723457067e-1 5.196323149118e-1 4.437159524467e-1 7.507951478907e-1 4.460957894241e-1 5.109789250783e-1 1.805010319992e-1 5.047706744029e-1 4.832372725759e-2 3.445726534474e-2 2.656528284993e-3 3.407959817447e-2 4.647404031681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995726605496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780495649752e-1 5.189230847959e-1 4.423695629583e-1 7.607799804730e-1 4.462293533995e-1 5.115214133043e-1 1.725814535556e-1 5.020955954300e-1 4.865689590156e-2 3.437301891076e-2 1.804750545478e-3 3.200665960577e-2 4.633527164024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001925911576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771746152389e-1 5.192443911477e-1 4.523331934446e-1 7.630166133128e-1 4.479538952746e-1 4.927837122212e-1 1.780026704322e-1 5.045483140950e-1 4.624710900961e-2 3.565660807288e-2 2.744377525800e-3 3.405079698055e-2 4.816961481987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002416594872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827867601724e-1 5.156807934128e-1 4.468214278959e-1 7.603843082612e-1 4.514699374985e-1 4.982727454981e-1 1.746978200566e-1 5.053387264298e-1 4.650437121084e-2 3.382969848112e-2 2.421324081070e-3 3.627681254496e-2 4.793186932863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995097574926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.726524544301e-1 5.211894310001e-1 4.417364526886e-1 7.474235126014e-1 4.365497596054e-1 5.123798179139e-1 1.836085143484e-1 5.108818511911e-1 4.872532295301e-2 3.452201849085e-2 2.395846600527e-3 3.619045706651e-2 4.684213603581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012955006509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934479845389e-1 5.104376951146e-1 4.386175405032e-1 7.528376726739e-1 4.718267803343e-1 5.146993432278e-1 1.878728871337e-1 4.811472166222e-1 4.808533423875e-2 3.430210294207e-2 5.968341779131e-3 2.676534554207e-2 4.694676185807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979152916651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.824458970478e-1 5.918966630244e-1 3.765921708904e-1 5.719663585766e-1 3.938315546962e-1 5.599327837880e-1 2.973904093671e-1 5.228246375829e-1 5.056741028155e-2 6.192828294307e-2 6.502846458101e-2 5.225738467902e-2 5.249089919317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016248985255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857557169154e-1 5.138378844828e-1 4.706420105870e-1 7.604246499606e-1 4.441021061810e-1 4.751576976123e-1 1.837581690090e-1 5.174016972508e-1 4.616935478707e-2 2.569663489703e-2 5.359852348425e-3 3.907345611511e-2 4.886975510808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015450844427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916847614494e-1 5.116788430224e-1 4.726707426992e-1 7.611356364953e-1 4.345321428312e-1 4.743933005743e-1 1.788167872178e-1 5.253009334940e-1 4.654234842855e-2 2.611527336808e-2 4.768297430529e-3 3.885032233304e-2 4.896145508276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979105167032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847292425272e-1 5.897819861202e-1 3.871145424325e-1 5.856597199413e-1 3.780235777144e-1 5.488000796919e-1 2.944612673888e-1 5.281416567849e-1 5.168458713875e-2 5.917473381614e-2 6.052218616046e-2 5.685413505652e-2 5.415745225933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013132905561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922531378588e-1 5.095570789442e-1 4.383543719789e-1 7.555358666913e-1 4.635248006831e-1 5.147605420156e-1 1.891099927590e-1 4.884618282882e-1 4.756669943036e-2 3.359698252111e-2 5.439964389630e-3 2.765397262040e-2 4.731766738030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009622740181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856577562407e-1 5.117800287098e-1 4.519429583098e-1 7.547924319257e-1 4.381562398543e-1 5.113423360901e-1 1.883531789827e-1 5.035115979105e-1 4.940135709085e-2 3.261234107665e-2 5.650198552976e-3 2.976016418393e-2 4.666215125311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995874641257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758546115433e-1 5.201275225500e-1 4.344284753203e-1 7.555159435766e-1 4.556233137106e-1 5.091282871048e-1 1.757462684875e-1 5.045026076938e-1 4.630966321626e-2 3.419394490401e-2 2.266185964653e-3 3.352762740099e-2 4.865018978425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996706249956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738236823073e-1 5.199359313240e-1 4.345009194540e-1 7.560633250729e-1 4.550571190707e-1 5.096022126676e-1 1.779755484020e-1 5.051857512185e-1 4.599965403884e-2 3.412125204814e-2 2.586260978518e-3 3.307017204123e-2 4.878442133202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015553256939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952999301592e-1 5.093668371369e-1 4.603416135380e-1 7.551195476313e-1 4.481067547016e-1 5.121177577939e-1 1.820750177862e-1 4.893756040442e-1 5.036815032455e-2 3.465189307544e-2 4.593718457887e-3 2.835278778123e-2 4.578364450875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038039925647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052596057927e-1 5.084319456500e-1 4.718514195352e-1 7.641135901806e-1 4.986914196572e-1 4.984672032976e-1 1.773908427352e-1 4.523818186549e-1 4.945017033045e-2 3.045361935568e-2 1.106853860418e-2 2.464110034514e-2 4.583865150766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972833338540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911678029787e-1 5.892128734854e-1 3.891636994518e-1 5.700161386695e-1 3.973383159840e-1 5.197849873938e-1 2.827134976252e-1 5.577376421309e-1 5.281595872584e-2 5.006786218639e-2 6.230089162254e-2 6.143039948310e-2 4.908326880290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999036667997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982266336236e-1 5.839506135179e-1 3.973277266783e-1 5.848176331042e-1 4.024797422951e-1 5.060971511574e-1 2.958294176694e-1 5.437282584792e-1 5.689666495607e-2 5.884299656809e-2 5.969712696649e-2 6.268563465286e-2 4.845706832798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025206624715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021897043129e-1 5.069628874566e-1 4.678321764032e-1 7.524127390984e-1 4.638439337926e-1 4.997941476817e-1 1.837536225707e-1 4.836718559511e-1 4.927389212199e-2 3.343363131439e-2 5.342633315922e-3 2.974637041655e-2 4.694903027857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986882269010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047456871783e-1 5.784123138126e-1 4.022324446584e-1 6.001413752837e-1 3.827896689705e-1 5.344610565171e-1 2.909612739271e-1 5.169288926675e-1 5.253405339053e-2 5.575691536507e-2 5.526313989160e-2 5.858383857056e-2 5.407160877700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980259951285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889958573036e-1 5.882207236500e-1 3.880187067946e-1 5.524073260435e-1 4.101808807395e-1 5.426016099885e-1 3.071834886641e-1 5.155046162647e-1 4.692932508980e-2 6.409532285842e-2 6.986997592060e-2 5.247666580197e-2 5.377545216572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021738718766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056474976740e-1 5.025118490159e-1 4.716995030953e-1 7.625455747283e-1 4.562151410540e-1 4.718053215443e-1 1.832146935584e-1 5.059784068138e-1 4.594941072159e-2 2.581724817954e-2 6.248967587678e-3 3.536125486330e-2 4.874384993030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992846459805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796788562207e-1 5.171984740718e-1 4.580763687665e-1 7.552097283981e-1 4.413350686674e-1 4.924918199918e-1 1.795876128764e-1 5.046354822372e-1 4.764317044351e-2 3.086417962359e-2 3.699692509732e-3 3.612204257518e-2 4.630396342341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975966721851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926334451997e-1 5.882974604628e-1 3.819656163428e-1 5.725768187692e-1 4.193715347432e-1 5.499672920728e-1 2.838533736261e-1 5.117589078277e-1 4.752577142143e-2 6.086947732241e-2 6.395969002408e-2 4.948827746003e-2 5.369905657871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003221200076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053217726413e-1 5.776293598916e-1 3.985659194589e-1 5.976506913171e-1 3.986362416329e-1 5.344667093132e-1 2.964959119662e-1 5.090414873101e-1 5.207781411538e-2 5.914996133578e-2 6.099911312528e-2 5.887458718684e-2 5.431163078106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019723181788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968855764974e-1 5.059488893840e-1 4.946320379406e-1 7.494550205785e-1 4.486345879216e-1 4.513810254869e-1 1.959745906820e-1 5.158781627168e-1 4.511213234566e-2 2.409351458933e-2 8.139547763744e-3 3.591808783313e-2 4.767000804865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995185538895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822748781052e-1 5.172329544749e-1 4.478709057723e-1 7.527825101419e-1 4.500812744338e-1 4.977965996267e-1 1.787908345527e-1 5.048315588352e-1 4.694970531568e-2 3.203655228436e-2 3.297599570536e-3 3.391391217202e-2 4.732625361012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974169949050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845291556956e-1 5.908059240099e-1 3.943926205006e-1 5.650331337171e-1 3.909619546834e-1 5.452674581329e-1 2.960076996242e-1 5.287486860361e-1 4.864030872372e-2 5.853740220954e-2 6.532069749736e-2 5.338687616915e-2 5.253803205008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025627376832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050190080741e-1 5.067840432046e-1 4.372495561445e-1 7.599849002799e-1 5.051762078250e-1 5.171967751795e-1 1.809520119839e-1 4.529154637554e-1 4.890524027714e-2 3.164181034476e-2 1.032769389720e-2 2.364892526204e-2 4.582574060442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995686850653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771033453027e-1 5.174758565408e-1 4.552070233598e-1 7.454897650944e-1 4.386443176581e-1 5.052622673233e-1 1.891179869545e-1 5.006819463742e-1 4.957161836273e-2 3.551431153736e-2 3.650178592761e-3 3.267369217553e-2 4.529454137717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989702113835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806387764499e-1 5.184693087114e-1 4.486077596099e-1 7.557686275667e-1 4.485376928144e-1 5.008596859788e-1 1.739245900080e-1 5.000369353860e-1 4.756275748489e-2 3.300173639672e-2 2.984236881917e-3 3.285489484241e-2 4.645511170403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034717539558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.107700471983e-1 5.020174934011e-1 4.597044764274e-1 7.511613980140e-1 4.810718644244e-1 5.050622728543e-1 1.941564278651e-1 4.696542019577e-1 4.895552044322e-2 2.923660860680e-2 1.112302032365e-2 2.612987915903e-2 4.567432888356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990720566146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817311107112e-1 5.891228974490e-1 3.930905365462e-1 5.752827824454e-1 3.902921426482e-1 5.365441995474e-1 3.096323083326e-1 5.218800342449e-1 5.008633503170e-2 6.355755855813e-2 6.270455410329e-2 5.989643006488e-2 5.689967646326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022613711132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052934434633e-1 5.032588348245e-1 4.796432028763e-1 7.526145218867e-1 4.578158637468e-1 4.632030254730e-1 1.898612369737e-1 5.089437782905e-1 4.530735358674e-2 2.529077037849e-2 6.836195244440e-3 3.581725371617e-2 4.872823067122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020099366768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956783607342e-1 5.070285217522e-1 4.664854140529e-1 7.538000599791e-1 4.547252118530e-1 4.917429978249e-1 1.951270945131e-1 4.927015067221e-1 4.793770901568e-2 3.062538069554e-2 6.996536463832e-3 3.118463170022e-2 4.606594146126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012395383537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940866796287e-1 5.079658407642e-1 4.622690312806e-1 7.598740595384e-1 4.475181858208e-1 4.920001667140e-1 1.903074954710e-1 4.951259834255e-1 4.808878219253e-2 3.088672922249e-2 6.793469851537e-3 3.117695526254e-2 4.630200436484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989685314016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941478601220e-1 5.824532099853e-1 3.898367109497e-1 5.844096536916e-1 3.998811732065e-1 4.908597749727e-1 2.972435144134e-1 5.640646502170e-1 5.413237529749e-2 5.164400887419e-2 6.422376972675e-2 6.509648068805e-2 5.169213187176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990119987838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051725839253e-1 5.787976223482e-1 4.012384025700e-1 5.909941355048e-1 4.054285627074e-1 4.780278646196e-1 2.952508009904e-1 5.522345452118e-1 5.459805252788e-2 5.176525877802e-2 6.292639870670e-2 6.348407602127e-2 5.020168392691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007422036363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931811648016e-1 5.098102224550e-1 4.561578308993e-1 7.513488487709e-1 4.421447651039e-1 4.982066675883e-1 1.937298158264e-1 4.981866293155e-1 4.867648479324e-2 3.221172626688e-2 6.290600634712e-3 3.106739553789e-2 4.640988436969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018417232822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850408501952e-1 5.140342993628e-1 4.637098505536e-1 7.631668434403e-1 4.423305935169e-1 4.848785590429e-1 1.824054490723e-1 5.197851928840e-1 4.700092151101e-2 2.648115516851e-2 4.806168257332e-3 3.586595772237e-2 4.891139209472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997194248553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750138532267e-1 5.208172981802e-1 4.336823375247e-1 7.532684274122e-1 4.458713753919e-1 5.095332362397e-1 1.807709315097e-1 5.105206522464e-1 4.697853013647e-2 3.373248198776e-2 2.477468228135e-3 3.591221242100e-2 4.861544404776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995150683868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763135399937e-1 5.205473735752e-1 4.469071713006e-1 7.493169521560e-1 4.458674326018e-1 4.990290061841e-1 1.817452209411e-1 5.080696130598e-1 4.654090345983e-2 3.379245282377e-2 3.553536964905e-3 3.488033231546e-2 4.858714849191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016420713625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917301397458e-1 5.105853931986e-1 4.672922151083e-1 7.592207574808e-1 4.423626784679e-1 4.796851204867e-1 1.824197379008e-1 5.208241899227e-1 4.613466124088e-2 2.661054107149e-2 4.762250704541e-3 3.565282202654e-2 4.914020626980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996442405775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710762874698e-1 5.227041968210e-1 4.435304567904e-1 7.487936095642e-1 4.406000546975e-1 5.138300704961e-1 1.806667959073e-1 5.089915234620e-1 4.882071400952e-2 3.472870124859e-2 2.264920850578e-3 3.358505649163e-2 4.685001796660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990460897655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800168895998e-1 5.183787976099e-1 4.489825411224e-1 7.551218559297e-1 4.353908581184e-1 4.987684621808e-1 1.749079578245e-1 5.147819604629e-1 4.720281834679e-2 3.268199117819e-2 2.445411328015e-3 3.431121234268e-2 4.747014161130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997477919631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812957227750e-1 5.166216150311e-1 4.483235077272e-1 7.644212429111e-1 4.458965833807e-1 5.008186274430e-1 1.717334547556e-1 5.046935465172e-1 4.700937509279e-2 3.281490168098e-2 1.793154324155e-3 3.472043013182e-2 4.733575785998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996606642773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854226078996e-1 5.153280761298e-1 4.468792941594e-1 7.647092492660e-1 4.454731767472e-1 5.041648002461e-1 1.687896872659e-1 5.036807456510e-1 4.689586232800e-2 3.255425226241e-2 1.777848745490e-3 3.365058193632e-2 4.728046013554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021841756079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955130324450e-1 5.082887203724e-1 4.690031830626e-1 7.619876500511e-1 4.440760226336e-1 5.024747891570e-1 1.805278206422e-1 4.943725325479e-1 5.009866403390e-2 3.497516324142e-2 4.969653492548e-3 2.926649181908e-2 4.628803258057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992827826971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758043378365e-1 5.193616959300e-1 4.380462406929e-1 7.554129292986e-1 4.529529096750e-1 5.097057857201e-1 1.798383064994e-1 4.971669466272e-1 4.736776641509e-2 3.544374198386e-2 2.920051130741e-3 3.175257593109e-2 4.705453923025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017051419196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948440595028e-1 5.078226399658e-1 4.579041628287e-1 7.449488544428e-1 4.786859452343e-1 5.037925938319e-1 1.959314318175e-1 4.707825768995e-1 4.734617706191e-2 3.204341003112e-2 7.874109226428e-3 2.874261558882e-2 4.633284276427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998416289669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.084146400516e-1 5.754498369835e-1 4.063833010402e-1 6.006823827019e-1 3.935934305419e-1 5.000766320312e-1 2.929890641756e-1 5.422976548293e-1 5.742093666234e-2 6.031145762329e-2 5.588978477690e-2 5.580609533270e-2 4.910107291826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020133659744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876436021064e-1 5.148690704715e-1 4.712218970432e-1 7.565195885913e-1 4.692547768957e-1 4.939510374160e-1 1.862175062256e-1 4.773394064322e-1 4.867296017152e-2 3.347851136613e-2 7.244010869789e-3 2.731214808461e-2 4.640914407018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972807958272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925880005934e-1 5.884466897078e-1 4.220704885915e-1 5.565071777851e-1 3.853578439603e-1 4.984470923669e-1 2.934993468904e-1 5.604185856905e-1 5.092758733900e-2 4.613070146416e-2 6.777142456766e-2 6.358284447274e-2 4.706017484271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001621100876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988361719407e-1 5.805167802331e-1 3.915345084481e-1 6.049953981416e-1 3.887059062207e-1 5.101955952445e-1 2.950651340804e-1 5.456068937642e-1 5.967955256927e-2 6.402932505364e-2 5.578925410151e-2 5.623812909421e-2 5.042845198357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018389189636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949014988532e-1 5.076097838646e-1 4.543217300776e-1 7.517973967541e-1 4.819162180627e-1 5.078614676246e-1 1.915702813148e-1 4.672802622630e-1 4.762317688470e-2 3.288348421707e-2 7.485229287034e-3 2.747495496908e-2 4.566370546353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994074884428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793906474830e-1 5.178277574235e-1 4.489664800812e-1 7.580725212072e-1 4.400840764147e-1 5.025932362096e-1 1.749170629905e-1 5.106015355597e-1 4.748993978742e-2 3.189119861134e-2 2.174853476680e-3 3.267374942202e-2 4.739182576154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991673045028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738985739429e-1 5.206575060153e-1 4.355049137046e-1 7.449309790897e-1 4.470748537660e-1 5.111060035605e-1 1.858770561274e-1 5.076490427129e-1 4.639193602315e-2 3.324771870495e-2 2.847538157734e-3 3.376386581514e-2 4.872305740766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994696030879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811967886674e-1 5.179527766317e-1 4.410708392451e-1 7.509353803334e-1 4.528616030045e-1 5.044468744630e-1 1.798032500530e-1 5.024195284944e-1 4.557645100268e-2 3.306109960047e-2 3.470488063479e-3 3.327498028118e-2 4.862597103887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993830611806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782896124275e-1 5.184671299103e-1 4.497178082649e-1 7.549164400768e-1 4.376249808120e-1 5.074163354582e-1 1.767765335524e-1 5.058878258992e-1 4.841432846217e-2 3.347748481872e-2 2.716793671325e-3 3.342288193860e-2 4.670245651429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995547639932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846985408869e-1 5.155057162001e-1 4.489667109481e-1 7.635891412411e-1 4.497729152656e-1 4.973805126798e-1 1.699832320739e-1 5.046889753642e-1 4.620811805134e-2 3.220713313096e-2 2.110386777908e-3 3.247634908303e-2 4.795990822889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995084350296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852335539784e-1 5.157027448450e-1 4.488631333379e-1 7.625675533816e-1 4.473527752694e-1 5.026104246184e-1 1.701040130189e-1 5.025536979080e-1 4.697055589767e-2 3.176211067449e-2 1.894308822133e-3 3.220935265911e-2 4.726012588541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994441000690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806709315535e-1 5.170420648416e-1 4.486036845395e-1 7.546111676938e-1 4.469632806122e-1 5.020669255761e-1 1.793722023670e-1 5.018209816532e-1 4.775123667765e-2 3.225533830530e-2 3.219238942095e-3 3.354006689783e-2 4.652388102975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019376380288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967320213905e-1 5.075881864742e-1 4.769234818901e-1 7.459931135466e-1 4.482871700557e-1 4.704266761762e-1 1.927849881973e-1 5.172053599251e-1 4.592774692152e-2 2.536396781256e-2 6.977017794585e-3 3.671545077769e-2 4.845119932590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996802375305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772624072174e-1 5.191856184386e-1 4.438728619158e-1 7.548375593350e-1 4.472332251987e-1 5.060687862764e-1 1.786999624829e-1 5.049703239889e-1 4.788556408779e-2 3.329843971798e-2 2.425683863981e-3 3.401870800926e-2 4.704323477172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995591901061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811901607320e-1 5.168315489495e-1 4.524179136264e-1 7.574903708836e-1 4.407671258914e-1 5.015854838752e-1 1.771333791027e-1 5.042976879558e-1 4.797024842850e-2 3.360138426514e-2 2.835858281679e-3 3.297673921676e-2 4.649399985215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017936381527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980569012492e-1 5.071808056935e-1 4.499916599307e-1 7.573876843126e-1 4.741083760768e-1 5.028940866883e-1 1.854878753364e-1 4.807074737051e-1 4.759782738983e-2 3.282365833679e-2 5.687928560084e-3 2.897267151291e-2 4.703943273440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988662425391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938869104894e-1 5.880109879119e-1 3.840435258226e-1 5.904981895269e-1 4.001840317380e-1 5.450145353264e-1 2.865619567968e-1 5.177618099952e-1 5.004611042190e-2 6.156193737610e-2 5.803246108305e-2 5.774688907719e-2 5.531307982586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994424175779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727638381310e-1 5.212243980086e-1 4.484966106853e-1 7.562825745624e-1 4.389859823087e-1 4.995845251643e-1 1.811212402376e-1 5.092642922763e-1 4.753286324507e-2 3.413126235241e-2 2.154635499263e-3 3.550237865009e-2 4.737957465845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008459990022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904711797487e-1 5.121220562173e-1 4.733707393417e-1 7.580617758132e-1 4.462047357781e-1 4.666808831575e-1 1.824181613875e-1 5.180080423576e-1 4.554691928762e-2 2.523879448591e-2 6.053305640585e-3 3.536563747422e-2 4.891775933175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972039661154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968380690598e-1 5.870850530822e-1 4.034930821858e-1 5.713670638681e-1 3.878174451660e-1 5.393205063710e-1 2.812872283375e-1 5.290843866168e-1 4.921596986574e-2 5.592698150174e-2 6.326671126900e-2 5.598942768454e-2 5.134773614567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037533876668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167770342145e-1 4.979760244302e-1 4.777703068252e-1 7.706375915068e-1 4.715594232514e-1 4.688307301827e-1 1.806804544731e-1 4.927582438797e-1 4.693302372637e-2 2.643158145784e-2 9.800048046822e-3 2.971011339779e-2 4.766930127526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024157174119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952247536042e-1 5.098821012528e-1 4.517293279543e-1 7.698834305204e-1 4.795229180661e-1 4.967696175711e-1 1.752524499637e-1 4.810923448322e-1 4.671493985112e-2 3.643774507385e-2 5.843184711710e-3 2.786639106605e-2 4.793796965137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006794669792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768779885358e-1 5.167016317985e-1 4.453936324732e-1 7.704393380090e-1 4.536109604840e-1 5.005322001132e-1 1.759602965363e-1 5.002818219764e-1 4.647370874208e-2 3.460675718828e-2 1.897443929930e-3 3.608087510224e-2 4.793801490307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000308725409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775106230802e-1 5.174452846444e-1 4.450995467925e-1 7.537496937630e-1 4.507696869311e-1 4.992525758725e-1 1.843421346542e-1 5.039528852556e-1 4.683127313066e-2 3.489357066407e-2 2.995610513977e-3 3.592920239565e-2 4.753663771173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992832535725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739647580186e-1 5.216281477007e-1 4.417052367913e-1 7.460326950118e-1 4.377539185631e-1 5.147063683948e-1 1.822751080832e-1 5.072595989091e-1 4.932088825039e-2 3.400209015240e-2 2.379579186173e-3 3.518133320216e-2 4.662281346124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981600748993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973156846479e-1 5.820083327494e-1 3.894527156631e-1 5.936646137877e-1 3.939811345625e-1 5.451833416128e-1 2.851559480225e-1 5.173826524220e-1 5.025254692013e-2 5.922108183647e-2 5.971922170406e-2 5.498978857469e-2 5.327368648963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995185673147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906231285290e-1 5.850032258372e-1 3.868400336752e-1 5.808280010253e-1 3.953179258561e-1 5.481727097098e-1 2.998377176209e-1 5.191329155985e-1 5.111286567159e-2 6.285183371856e-2 6.463687357597e-2 5.713382112945e-2 5.369462119892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011689220395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916299622507e-1 5.117986682571e-1 4.680533528033e-1 7.607901450018e-1 4.396156406798e-1 4.744884583706e-1 1.807035382971e-1 5.235425861097e-1 4.652570072412e-2 2.544908685946e-2 5.101084692217e-3 3.515684849811e-2 4.883414785127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997168481010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765685774201e-1 5.189341666988e-1 4.440240227063e-1 7.539473114438e-1 4.455183689067e-1 5.082352825313e-1 1.794049722484e-1 5.059171298608e-1 4.794826027491e-2 3.356417354799e-2 2.435298626438e-3 3.389915388738e-2 4.677176285693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998227558726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791659078151e-1 5.182536038118e-1 4.437896578606e-1 7.580822205598e-1 4.435015473509e-1 5.065559627693e-1 1.757260525054e-1 5.092567493232e-1 4.719558713446e-2 3.294650447347e-2 1.808259106662e-3 3.378783133073e-2 4.815767468485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014069761821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892930377450e-1 5.108547383334e-1 4.423151344452e-1 7.564487896541e-1 4.705142560771e-1 5.134607935504e-1 1.857427819608e-1 4.836675656079e-1 4.782433832889e-2 3.363998660915e-2 5.113872402798e-3 2.796251185737e-2 4.723195524908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993679456906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796292219633e-1 5.186136702147e-1 4.464237985399e-1 7.575761669093e-1 4.441641615750e-1 5.100099537984e-1 1.735768499104e-1 4.997799093692e-1 4.881652583643e-2 3.398300108266e-2 2.338023298625e-3 3.278982647468e-2 4.597834793311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994472566311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770190327707e-1 5.197135101630e-1 4.373553259948e-1 7.498847298047e-1 4.497889243846e-1 5.098242472394e-1 1.806064449234e-1 5.057979331685e-1 4.629117658714e-2 3.386558167213e-2 2.876558580890e-3 3.274988923702e-2 4.869921178458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986141145078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961064836402e-1 5.824833251745e-1 4.213716771918e-1 5.670050382434e-1 3.927753257127e-1 4.951016499745e-1 2.964594942487e-1 5.538045439114e-1 5.235884303011e-2 4.807170662804e-2 6.917523421152e-2 6.452757068921e-2 4.690025242141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017028280578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960605931616e-1 5.095238572511e-1 4.639611653321e-1 7.546644058357e-1 4.668195558921e-1 4.989176072166e-1 1.850778882628e-1 4.810816285666e-1 4.745786806803e-2 3.217077334248e-2 6.647051008554e-3 2.806101066181e-2 4.658487597862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997353030576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780355760098e-1 5.185569404963e-1 4.423889894758e-1 7.597610959194e-1 4.441722414269e-1 5.086824777001e-1 1.743173333925e-1 5.074239959670e-1 4.775139020816e-2 3.479873330999e-2 1.614547258182e-3 3.241049373178e-2 4.743921568038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002366178134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814466839308e-1 5.157435289160e-1 4.475385069751e-1 7.654742013573e-1 4.448704749643e-1 5.051211698027e-1 1.740862034144e-1 5.033555110245e-1 4.820117813857e-2 3.541128232355e-2 1.886339171106e-3 3.277331805069e-2 4.645778006504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994947868860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762679235439e-1 5.190716606401e-1 4.383165820494e-1 7.545456965666e-1 4.481685220905e-1 5.120093842148e-1 1.784943789924e-1 5.019120466030e-1 4.758771144431e-2 3.593043468807e-2 2.447925281072e-3 3.284696387506e-2 4.734863887110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019818187754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999834778616e-1 5.051670101079e-1 4.679855391146e-1 7.684518484198e-1 4.536196636256e-1 4.984649087432e-1 1.779209750099e-1 4.857425750706e-1 4.908248739234e-2 3.295371932586e-2 5.762104046569e-3 2.908070060880e-2 4.560317842744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002452801960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849740298777e-1 5.149379359488e-1 4.514880223683e-1 7.642964490968e-1 4.434621805357e-1 5.055271249129e-1 1.710095551567e-1 5.010906232365e-1 4.912546098475e-2 3.632865475859e-2 1.902947582430e-3 3.276727310875e-2 4.554254439175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999641505305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780591992832e-1 5.183344487876e-1 4.444870024740e-1 7.628165547797e-1 4.520762886374e-1 5.035126220689e-1 1.723275135346e-1 5.034104116321e-1 4.715301034217e-2 3.580245985308e-2 1.760121287605e-3 3.231144572241e-2 4.759042690213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014767373878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914982804813e-1 5.110759172265e-1 4.430351064720e-1 7.488505897560e-1 4.779252472384e-1 5.126525733917e-1 1.880065835366e-1 4.796310912931e-1 4.777395908439e-2 3.381375260889e-2 6.304723384913e-3 2.731079088171e-2 4.688875852247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998022171061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816766078899e-1 5.163470664216e-1 4.404050504942e-1 7.605963891646e-1 4.428162604234e-1 5.071929111114e-1 1.748226023168e-1 5.101574313545e-1 4.678110901051e-2 3.323883322225e-2 1.803426519834e-3 3.380103777219e-2 4.838344535995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996250939518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820899766734e-1 5.168143843220e-1 4.432312749215e-1 7.614746705601e-1 4.467571708013e-1 5.052337291114e-1 1.712722384863e-1 5.063256482431e-1 4.704558511589e-2 3.336863299362e-2 1.739840741296e-3 3.318146935117e-2 4.771631819660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998051470927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797621283777e-1 5.174768284460e-1 4.425513692342e-1 7.580792169818e-1 4.424564508686e-1 5.078847058682e-1 1.768343417178e-1 5.090145394771e-1 4.775836013113e-2 3.280117066789e-2 2.027643981535e-3 3.421713251803e-2 4.718758265644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988355355246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924167497875e-1 5.837240448506e-1 4.083523291589e-1 5.853402250840e-1 3.927004054422e-1 5.332635157517e-1 2.951356803516e-1 5.171451315348e-1 5.099513005654e-2 5.819887450143e-2 5.900752303996e-2 5.910669461946e-2 5.296905106769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982142577391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855426239342e-1 5.882639806766e-1 3.818508345499e-1 5.766650579219e-1 3.962388050841e-1 5.524683651771e-1 2.951449702785e-1 5.233967841333e-1 4.861123721247e-2 6.302672755079e-2 6.532309679656e-2 5.212503294143e-2 5.348506113425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018133381573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923323551912e-1 5.089873523792e-1 4.610006410376e-1 7.627629144826e-1 4.483113304985e-1 4.830042106771e-1 1.826296595803e-1 5.176331696033e-1 4.697134214747e-2 2.653804008877e-2 4.843332350012e-3 3.432573025928e-2 4.879330327731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993660115886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723312143912e-1 5.211394219560e-1 4.453698610501e-1 7.498284778768e-1 4.332534976144e-1 5.083182962210e-1 1.809447129943e-1 5.148205388053e-1 4.851594472317e-2 3.479599849928e-2 2.223859021471e-3 3.491558873747e-2 4.720270399558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022004985973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995463756342e-1 5.074990657086e-1 4.618853152101e-1 7.629928814232e-1 4.535575778678e-1 4.820369335743e-1 1.756945627315e-1 5.143847956119e-1 4.630685762892e-2 2.683843653721e-2 3.391618626463e-3 3.733946487113e-2 5.053110054773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017547252633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966685828189e-1 5.081879057687e-1 4.422601952057e-1 7.653258616399e-1 4.713775121143e-1 5.124822708026e-1 1.779071037318e-1 4.804623158498e-1 4.907015644504e-2 3.394940642788e-2 4.089564155344e-3 2.878758141413e-2 4.697879625896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995782019561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721632269668e-1 5.214958559764e-1 4.479402619870e-1 7.529030286477e-1 4.356106296295e-1 5.081854898985e-1 1.809109894556e-1 5.112572121213e-1 4.834044954970e-2 3.423631849716e-2 2.297623785261e-3 3.385916656955e-2 4.658176647690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998520365060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768804711007e-1 5.184677169760e-1 4.425868373565e-1 7.626450520748e-1 4.454443774217e-1 5.066259836023e-1 1.737714394262e-1 5.082822997489e-1 4.748862599478e-2 3.388266090739e-2 2.045283979826e-3 3.262677640077e-2 4.777284006969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996584657276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860766988082e-1 5.843830590819e-1 4.080698154960e-1 5.803916049555e-1 3.877247425905e-1 5.335477329735e-1 3.085061031329e-1 5.179161946100e-1 5.225550524142e-2 6.170063895770e-2 6.164092803790e-2 6.041428735868e-2 5.395734603162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015319968956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998054856282e-1 5.069358227180e-1 4.537802635050e-1 7.548647793722e-1 4.726757832329e-1 5.013054599387e-1 1.824178862040e-1 4.813991300242e-1 4.768732563796e-2 3.311609355464e-2 5.376094187739e-3 2.882305584650e-2 4.713278910628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989816117539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759443617669e-1 5.205827608903e-1 4.451300094796e-1 7.511011559604e-1 4.383073015272e-1 5.063857844302e-1 1.788795591285e-1 5.099167151903e-1 4.792862247616e-2 3.289258398374e-2 2.568935908159e-3 3.309517953336e-2 4.708314726460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993087291633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768434573017e-1 5.185524498271e-1 4.549976487190e-1 7.513258543993e-1 4.339761365744e-1 4.979916454664e-1 1.821302158596e-1 5.143344902745e-1 4.761127556078e-2 3.169477575796e-2 3.060930512276e-3 3.376698272268e-2 4.680142865764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018206971017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928418199910e-1 5.101230982044e-1 4.417608205834e-1 7.528883060904e-1 4.801641990703e-1 5.125030849596e-1 1.884212337362e-1 4.775077645353e-1 4.773201977308e-2 3.407643986801e-2 6.364921779649e-3 2.682715992461e-2 4.699610250125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981013382963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941528150216e-1 5.833269955102e-1 3.863772450250e-1 5.770828242419e-1 4.065774925846e-1 5.436947639489e-1 2.957842222227e-1 5.140594661744e-1 4.842996731868e-2 6.128998973755e-2 6.581736878382e-2 5.213108148491e-2 5.228915090909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016066730305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950776021273e-1 5.089867938144e-1 4.717384336521e-1 7.581370633820e-1 4.443876713586e-1 4.744757199769e-1 1.809653537103e-1 5.203909503578e-1 4.636506082867e-2 2.576507164126e-2 5.128297071145e-3 3.578944391937e-2 4.885926846524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996761003794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799629415988e-1 5.179169436586e-1 4.432340055659e-1 7.589525855683e-1 4.422565432609e-1 5.053038400179e-1 1.768911630798e-1 5.063261129090e-1 4.790062927907e-2 3.346558271574e-2 2.359634677525e-3 3.497527137753e-2 4.721575008481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995717699392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.704010931382e-1 5.221216848920e-1 4.391260122860e-1 7.541465384756e-1 4.432830009999e-1 5.136351788737e-1 1.784804118874e-1 5.112727432070e-1 4.787327434102e-2 3.285316260837e-2 1.859352459700e-3 3.311032070370e-2 4.755492551974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997263563141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728374934287e-1 5.206122117362e-1 4.400061308949e-1 7.502082830968e-1 4.427112493845e-1 5.101962097107e-1 1.843081876148e-1 5.110074911843e-1 4.711209827175e-2 3.344348993943e-2 2.606249288003e-3 3.410849477616e-2 4.810597381438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001280785975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772643316590e-1 5.181187905534e-1 4.512458316928e-1 7.553614657671e-1 4.415838559589e-1 5.006483108794e-1 1.811914665308e-1 5.096240106472e-1 4.748088565963e-2 3.324814843245e-2 3.109101153029e-3 3.520281174160e-2 4.720177529931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016947482829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975837959069e-1 5.072772382364e-1 4.696254531202e-1 7.580872710906e-1 4.493242630629e-1 4.746703004915e-1 1.816720734875e-1 5.165417570388e-1 4.596995652066e-2 2.648385661309e-2 5.549514437006e-3 3.547219751048e-2 4.868980531319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994136748412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778536734555e-1 5.194241291769e-1 4.378860720069e-1 7.515794312349e-1 4.485261855151e-1 5.082793139892e-1 1.784560402674e-1 5.068269977208e-1 4.648973841194e-2 3.336609540670e-2 2.596432744782e-3 3.400827778961e-2 4.884436069238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993781037016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762834470049e-1 5.196211401321e-1 4.426940468624e-1 7.555657590081e-1 4.398553927999e-1 5.113552136604e-1 1.753941384151e-1 5.102612395238e-1 4.812906192079e-2 3.281360910231e-2 1.901709950478e-3 3.298407140929e-2 4.692220722637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998779854731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828937742218e-1 5.155636945704e-1 4.509900801712e-1 7.607672809797e-1 4.472912145109e-1 5.027301520860e-1 1.747912636684e-1 5.005057641466e-1 4.788140161905e-2 3.253989263645e-2 2.559603156940e-3 3.393269243005e-2 4.633304053372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997039704859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839351783507e-1 5.158461680328e-1 4.415553312870e-1 7.647212060324e-1 4.474562131016e-1 5.074537004468e-1 1.701766347963e-1 5.040181327595e-1 4.753166225982e-2 3.286336742389e-2 2.013312383840e-3 3.237853339713e-2 4.709026458696e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983597974168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190493318858e0 4.141780209883e-1 1.153597639541e0 1.138755323199e0 1.868736978924e0 1.537476183169e-1 7.995922962908e-2 -6.475991166141e-2 5.201938076130e-3 1.728520187128e-2 1.296661521781e-2 9.817269298720e-3 3.618731908700e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979275710740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191301510847e0 4.136716435680e-1 1.691250913771e0 1.133704747502e0 1.334382471856e0 -9.638454726130e-3 7.715641841169e-2 9.936899115636e-2 4.002068316139e-3 1.140447597280e-2 1.282668001330e-2 1.514944166198e-2 4.694802389751e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960173066540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.164136917733e0 4.286828171313e-1 1.682842443644e0 1.127436812140e0 1.314489615546e0 -1.709509143847e-3 8.329992026644e-2 1.116707365925e-1 4.094220808713e-3 1.173453472240e-2 1.332783248124e-2 1.551393802007e-2 4.652786599292e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994421844640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208189556972e0 4.040085538510e-1 1.166609009363e0 1.144495264267e0 1.868975871126e0 1.444997582594e-1 7.619686404230e-2 -6.703826782263e-2 5.459639759223e-3 1.703386212198e-2 1.272489061890e-2 9.588069610212e-3 3.678772470779e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005755146855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.245053489905e0 3.842982459544e-1 1.703327669835e0 1.132964882527e0 1.361546307345e0 -2.014381671408e-2 7.261945507646e-2 8.004759499951e-2 3.884980045157e-3 1.087532553531e-2 1.214437481667e-2 1.449520877793e-2 4.641428752043e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973423771858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183268266082e0 4.171923743831e-1 1.684368093224e0 1.128417422308e0 1.326594380493e0 -3.579408623443e-3 8.114915696409e-2 1.067061619249e-1 4.349547662144e-3 1.143469831384e-2 1.343332069847e-2 1.512567846901e-2 4.964079958129e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993613644838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226089035064e0 3.954195230952e-1 1.170266479227e0 1.138161425407e0 1.868334902563e0 1.401311602062e-1 7.484339900113e-2 -6.663275481547e-2 4.892779392027e-3 1.669867494223e-2 1.260077829241e-2 9.160653302719e-3 3.647589159466e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989431445530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213076651318e0 4.035681711668e-1 1.645145347161e0 1.128707733698e0 1.393053154200e0 3.269026587227e-4 7.747618024239e-2 7.929931779612e-2 3.887814065318e-3 1.164323692828e-2 1.269406343533e-2 1.550844167097e-2 5.044431188726e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962676946749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180317262678e0 4.208329740410e-1 1.147712085213e0 1.110061969659e0 1.841898458876e0 1.758218588958e-1 8.420529821834e-2 -4.867878661788e-2 5.242566535999e-3 1.718681499036e-2 1.452677819729e-2 9.475753853574e-3 4.073912208588e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983266041548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203307031679e0 4.083396653676e-1 1.663022303631e0 1.125025180191e0 1.367937949116e0 -2.311110009274e-3 8.117150048451e-2 8.770136306678e-2 4.060042790335e-3 1.155585306346e-2 1.270497665154e-2 1.581610810612e-2 4.935177410349e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969603894721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188123095363e0 4.172341543352e-1 1.671281694394e0 1.111225224798e0 1.361676607034e0 -1.875121969592e-3 8.225849585731e-2 9.162531348559e-2 3.798517996329e-3 1.167455643023e-2 1.256086209816e-2 1.545417445772e-2 4.566320442950e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985749445390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204557840823e0 4.068577230190e-1 1.704737514384e0 1.113054802541e0 1.349033999660e0 -1.368057733505e-2 7.666818287656e-2 9.666387033994e-2 4.032090315417e-3 1.123903212197e-2 1.294286328800e-2 1.491071978389e-2 4.731383571881e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963442487656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178690850612e0 4.213835305404e-1 1.674393284699e0 1.111465337052e0 1.335043572854e0 -4.247041768982e-4 8.398232670987e-2 1.092836058672e-1 4.300178298321e-3 1.160701822970e-2 1.344264465125e-2 1.525677676260e-2 5.018065555621e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962849072000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178122260394e0 4.220521745520e-1 1.673631204126e0 1.107388517459e0 1.336694110870e0 1.424205714359e-3 8.461246512869e-2 1.094102789925e-1 4.138061794369e-3 1.160366425943e-2 1.355433622159e-2 1.527808802227e-2 4.939704465585e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002721354646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240283183827e0 3.876058873518e-1 1.697359388987e0 1.133422563559e0 1.364525821238e0 -1.786080503906e-2 7.319694978757e-2 7.830213919587e-2 3.769092907084e-3 1.099540467106e-2 1.202135902725e-2 1.449814468212e-2 4.602224450736e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992891308426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224653853977e0 3.957975753482e-1 1.186228315838e0 1.122382916110e0 1.863176281340e0 1.425125537454e-1 7.581184275274e-2 -6.471409307663e-2 5.076268751645e-3 1.647984892527e-2 1.262894033177e-2 9.148393666685e-3 3.708610716032e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.090063749402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.375277464929e0 3.088371420719e-1 1.344681965740e0 1.132386119520e0 1.906313383706e0 5.093530644300e-2 3.627185899142e-2 -1.030183687633e-1 3.675255436045e-3 1.387501441916e-2 1.078379973683e-2 7.564703941364e-3 2.480103230233e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977187400503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197235359191e0 4.111437025133e-1 1.689846675667e0 1.118942177402e0 1.339464959208e0 -6.808619190475e-3 7.656346104232e-2 1.021600246369e-1 4.150029253677e-3 1.134499687974e-2 1.341596908877e-2 1.502717468528e-2 4.701490125412e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.054666467834e-2" y3="-1.706949421353e-2" z3="6.750995585781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186941297039e0" y3="6.893053700292e-1" z3="2.996758278944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171333552237e0" y3="2.130148201370e0" z3="-2.205842632122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.619409354962e-2" y3="2.889349167468e0" z3="8.560472202337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510783433539e0" y3="-4.491053500380e-3" z3="1.239491034077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272646618272e0" y3="6.975455763187e-1" z3="-1.641072268128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273018077902e0" y3="2.186279620923e0" z3="-9.579217464026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509474221823e0" y3="2.865091733508e0" z3="2.232701484316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948506210230e0" y3="8.823261983285e-4" z3="1.354840768566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709156997343e0" y3="7.111543077538e-1" z3="1.110189510302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681475697735e0" y3="2.132845617430e0" z3="1.376309961424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906471809765e0" y3="2.870070551709e0" z3="-8.246155927823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367391860624e0" y3="-2.872361924986e-2" z3="4.344488279164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178068141398e0" y3="6.749504315666e-1" z3="2.949225382707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200762154868e0" y3="2.117716022907e0" z3="-2.077439996238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408747694576e0" y3="2.848597850624e0" z3="1.242647385775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872975938848e0" y3="-1.738431761022e-2" z3="1.217303783077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631401713174e0" y3="6.893039680137e-1" z3="-2.243023988815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627536702309e0" y3="2.136037364534e0" z3="8.826119496264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853091070901e0" y3="2.837437837895e0" z3="3.144093844531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230376026172e1" y3="-1.861395394231e-2" z3="2.540239008730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106285808505e1" y3="6.867097299230e-1" z3="2.397022962024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106272551277e1" y3="2.132903629100e0" z3="2.982329652158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226575092367e1" y3="2.855792320912e0" z3="2.560860176529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472156061073e1" y3="1.040100171182e-2" z3="2.279981814126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351970803939e1" y3="6.858696064825e-1" z3="1.458688101112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348927371806e1" y3="2.136381187185e0" z3="-7.169614058102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475738679115e1" y3="2.889748717340e0" z3="-6.755042836086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724990175655e1" y3="-6.511904796727e-3" z3="-2.318421924710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594658249743e1" y3="7.480865424945e-1" z3="-2.483722721287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599624290685e1" y3="2.158414826394e0" z3="8.160089436497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718866200806e1" y3="2.836716765710e0" z3="1.767666503355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970023003294e1" y3="2.303345900119e-2" z3="1.027451248071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846929989684e1" y3="7.429217161532e-1" z3="5.256544324770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842137295280e1" y3="2.117020220933e0" z3="1.121631995327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964208578914e1" y3="2.869831892249e0" z3="-1.211645061952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.663619365653e-3" y3="4.255575956614e0" z3="2.372581139785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235044362505e0" y3="4.971465750027e0" z3="2.276510168206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225104214643e0" y3="6.394731470347e0" z3="2.844316706922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.107774686559e-3" y3="7.104039196985e0" z3="3.063658958843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494846584736e0" y3="4.276469574168e0" z3="3.465052516401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253591084104e0" y3="4.985207517773e0" z3="3.315680760598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235905943758e0" y3="6.379932995637e0" z3="3.332154068011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469219575336e0" y3="7.114493676546e0" z3="3.119546811208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939545810613e0" y3="4.286085443865e0" z3="2.462052667253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720362219134e0" y3="4.984645596324e0" z3="3.722296094630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724439647652e0" y3="6.403348973996e0" z3="2.988513129490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931060528818e0" y3="7.075413881763e0" z3="1.003152821177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394409156102e0" y3="4.237757493573e0" z3="2.439032519211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160762107065e0" y3="4.959929548777e0" z3="2.457528370701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168300288028e0" y3="6.383650315355e0" z3="1.838816645095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393224417735e0" y3="7.060834605287e0" z3="9.225251538158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842694167022e0" y3="4.250757363147e0" z3="3.793895123914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618046770587e0" y3="4.954555137665e0" z3="3.404357440352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613880166115e0" y3="6.362874128500e0" z3="2.398015967716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850562457265e0" y3="7.056538627238e0" z3="1.779352108179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228558716763e1" y3="4.256064997533e0" z3="3.261846214985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106595631978e1" y3="4.962313410440e0" z3="3.953814970655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105429506588e1" y3="6.380495866177e0" z3="3.187802248394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229357976466e1" y3="7.112719046375e0" z3="2.964380412759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475081817032e1" y3="4.311706538066e0" z3="2.294897266930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353022272441e1" y3="4.988541302669e0" z3="3.141050565731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352841592280e1" y3="6.393876815022e0" z3="3.777930531217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475646635221e1" y3="7.100501667100e0" z3="3.555146198552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721382197636e1" y3="4.275666822117e0" z3="1.888337865600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597797694256e1" y3="4.995309289889e0" z3="2.233991513474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596373049091e1" y3="6.393506226673e0" z3="2.492374127613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716727777887e1" y3="7.128953843169e0" z3="-7.735057123344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966748879516e1" y3="4.289237984452e0" z3="1.739884716162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842513865254e1" y3="4.955998327300e0" z3="1.628636301672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846084949027e1" y3="6.382504622766e0" z3="-1.128000206066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968913528818e1" y3="7.108441346083e0" z3="1.451672415611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.132210205694e-2" y3="8.496172346454e0" z3="1.721861420793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229062990745e0" y3="9.223643547230e0" z3="1.887756626395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224558867241e0" y3="1.065588017768e1" z3="1.849545586166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.524895240053e-2" y3="1.138142856916e1" z3="9.380869874818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448498017382e0" y3="8.485314954988e0" z3="1.920686082089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212461006514e0" y3="9.186543576406e0" z3="-7.802445433165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238690905346e0" y3="1.067000593345e1" z3="-1.519393330515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499835767589e0" y3="1.135877820933e1" z3="1.801021789743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910763187299e0" y3="8.481188393420e0" z3="-2.982241651215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647150432872e0" y3="9.227109213459e0" z3="-1.614142529618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699780834633e0" y3="1.066153480456e1" z3="1.365133003511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929536360369e0" y3="1.134956348710e1" z3="2.727231701425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.425908270381e0" y3="8.492599763616e0" z3="-1.890452608004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167717431357e0" y3="9.265279377492e0" z3="-3.061668307201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164935039316e0" y3="1.066431411150e1" z3="1.213905175797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376727623645e0" y3="1.133427740921e1" z3="2.592357663399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844698455003e0" y3="8.477415804518e0" z3="-1.735107051401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635060614911e0" y3="9.243507968586e0" z3="6.445859538734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620833105019e0" y3="1.061145853373e1" z3="1.877467846310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863245436463e0" y3="1.133385151528e1" z3="2.454446228382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231538643647e1" y3="8.467884797284e0" z3="6.548143507395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111703027538e1" y3="9.223408557788e0" z3="-2.534224337082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108761522235e1" y3="1.066233468363e1" z3="7.172611611796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228396090691e1" y3="1.136255976112e1" z3="1.608726748514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478464100924e1" y3="8.509203421703e0" z3="1.703134106925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355020202261e1" y3="9.155956777182e0" z3="-1.733203493325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352904118968e1" y3="1.069530118276e1" z3="-1.989537391524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477863980333e1" y3="1.138303099269e1" z3="4.614951773028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720795194059e1" y3="8.550640902432e0" z3="1.698802069932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598078773965e1" y3="9.236398346751e0" z3="1.435952067972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598435626115e1" y3="1.066529771393e1" z3="5.884153661969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722728449940e1" y3="1.133206821378e1" z3="1.428057367963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966546977605e1" y3="8.507418512165e0" z3="1.851213183895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842952571381e1" y3="9.220086240422e0" z3="2.022485827115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843195186823e1" y3="1.064605935287e1" z3="2.467448249860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967841724193e1" y3="1.136257651069e1" z3="2.525800477916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.322323595890e-3" y3="1.275942957193e1" z3="8.949058250178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201508614415e0" y3="1.349871208675e1" z3="2.095682882665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224185543650e0" y3="1.490046694758e1" z3="7.855642641703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.506203927867e-3" y3="1.559788491498e1" z3="-3.367758593470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502630727817e0" y3="1.275300080714e1" z3="2.607809405194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275266427414e0" y3="1.342876818759e1" z3="-1.332184606196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287637500448e0" y3="1.489148494545e1" z3="-2.972101970823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491282126892e0" y3="1.561494973378e1" z3="9.257709674261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920590672390e0" y3="1.276480641741e1" z3="4.033826575626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703004060460e0" y3="1.347282320649e1" z3="3.408130254303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688592736127e0" y3="1.490471483978e1" z3="2.625643990578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923309526379e0" y3="1.560375981978e1" z3="2.670803533035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388910066468e0" y3="1.276012514456e1" z3="3.832626156011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161081129038e0" y3="1.346959793731e1" z3="4.068374854901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164499183102e0" y3="1.488464186633e1" z3="3.107306148659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382085452981e0" y3="1.556377008657e1" z3="1.588102342891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862179301838e0" y3="1.274845979299e1" z3="3.142493939043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612902329347e0" y3="1.346871703761e1" z3="3.248990379589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584984833849e0" y3="1.486484275618e1" z3="1.896459714862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818302735319e0" y3="1.559289167197e1" z3="-1.385732354506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230755507699e1" y3="1.275896498917e1" z3="3.432338509098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107867557536e1" y3="1.343924442835e1" z3="3.017219395198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109855111280e1" y3="1.485508206303e1" z3="-5.499581619853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234407565630e1" y3="1.558619247754e1" z3="7.577782978636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473445523844e1" y3="1.278369165122e1" z3="2.024311430500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353609014780e1" y3="1.348070147032e1" z3="3.159358615372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353088445818e1" y3="1.491131976093e1" z3="2.351811739618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477911441246e1" y3="1.562951419232e1" z3="2.286908680790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725145468049e1" y3="1.276772426436e1" z3="-7.550031741136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595808542203e1" y3="1.352077655623e1" z3="-7.230777930037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600278246336e1" y3="1.494026538849e1" z3="2.327950976076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722134317334e1" y3="1.562326176285e1" z3="2.811120257452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968188317514e1" y3="1.278661079821e1" z3="2.881686402330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847497344551e1" y3="1.349868373585e1" z3="2.236443176389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846129486326e1" y3="1.489565577026e1" z3="2.691302714274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968993044466e1" y3="1.560876844324e1" z3="2.068354727688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.899611052182e-3" y3="1.707675946514e1" z3="-2.136765659632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235858019681e0" y3="1.775561427670e1" z3="1.465467989595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211945866675e0" y3="1.916378882676e1" z3="2.010036857555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506529226679e-2" y3="1.986156705023e1" z3="1.642928217730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474888118135e0" y3="1.701944663890e1" z3="1.446417580499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266658783297e0" y3="1.775713660283e1" z3="5.973312696462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265905722119e0" y3="1.914127227024e1" z3="1.724330943971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501847331794e0" y3="1.985757587178e1" z3="2.242028185304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906794137794e0" y3="1.699712472908e1" z3="1.668659901940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706733255929e0" y3="1.772006816215e1" z3="2.167434487927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712812113138e0" y3="1.914447094114e1" z3="2.185013301866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946204970874e0" y3="1.985446790164e1" z3="1.618771657181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406988685208e0" y3="1.697571445514e1" z3="-2.203226580730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119656270906e0" y3="1.771814274902e1" z3="-1.802835862467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156570937498e0" y3="1.915221301522e1" z3="5.102623464276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371954277896e0" y3="1.983786900412e1" z3="5.301696047750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847571567185e0" y3="1.704857182711e1" z3="2.774796589239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636996660177e0" y3="1.774318660603e1" z3="6.424611256687e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622429569304e0" y3="1.913695176844e1" z3="3.451912609126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850629118689e0" y3="1.983623942128e1" z3="1.204594928185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229956736568e1" y3="1.699125912811e1" z3="-2.855207596675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106066787253e1" y3="1.772927645169e1" z3="-1.445705797034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107705066648e1" y3="1.913031672381e1" z3="9.248140708032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231681170638e1" y3="1.983955080742e1" z3="1.322988169666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480202099729e1" y3="1.702144342968e1" z3="1.538893369427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359086580191e1" y3="1.773796222281e1" z3="-2.312721998703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354740012281e1" y3="1.917458266886e1" z3="2.049583828099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475840131665e1" y3="1.986918928438e1" z3="2.795160606496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722476896606e1" y3="1.703754791605e1" z3="3.082780175259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600394672485e1" y3="1.773803642828e1" z3="2.111665846633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600586430598e1" y3="1.915158248452e1" z3="5.379449011622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721558669638e1" y3="1.983437789245e1" z3="3.783515692168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967934735056e1" y3="1.704046583106e1" z3="2.139411412270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844631992104e1" y3="1.774718001912e1" z3="2.762294525866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845069199980e1" y3="1.915383918466e1" z3="1.908636868930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967800196314e1" y3="1.987892595069e1" z3="1.817134504373e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.223424653345e-2" y3="1.642520188896e1" z3="-1.522788605230e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.689375523425e0" y3="1.727634755046e1" z3="-1.450653398746e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300481038699e1" y3="1.733849820936e1" z3="-1.502661082994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422732387583e0" y3="1.405062230610e1" z3="-1.468997078900e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045934071372e1" y3="1.514155659266e1" z3="-1.368107445714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659077073167e1" y3="1.317091234809e1" z3="-1.319301410359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.268521695681e0" y3="9.904980436531e0" z3="-1.380478537355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.887153922885e0" y3="8.929296214094e0" z3="-1.506374156051e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350612882243e1" y3="9.916478758808e0" z3="-1.414611681032e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.125362246771e0" y3="8.804219623764e0" z3="-1.481123076550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046457040474e1" y3="8.797989862872e0" z3="-1.468476133510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777894743790e1" y3="6.745779590317e0" z3="-1.348119255668e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860762343060e0" y3="2.553591526581e0" z3="-1.413398579734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503704577675e0" y3="2.564499768130e0" z3="-1.384037269588e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409271549702e1" y3="2.553667999977e0" z3="-1.344660526718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304885477781e0" y3="1.477521074817e0" z3="-1.391381401427e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.670178230535e0" y3="1.310108025288e0" z3="-1.497408075087e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661636376326e1" y3="3.861059828617e-1" z3="-1.487322046182e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0205,-.0171,.0675;-1.1869,.6893,.03;-1.1713,2.1301,-.2206;.0262,2.8893,.0856;2.5108,-.0045,.1239;1.2726,.6975,-.1641;1.273,2.1863,-.0958;2.5095,2.8651,.2233;4.9485,.0009,.1355;3.7092,.7112,.111;3.6815,2.1328,.1376;4.9065,2.8701,-.0825;7.3674,-.0287,.0434;6.1781,.675,.0295;6.2008,2.1177,-.2077;7.4087,2.8486,.1243;9.873,-.0174,.1217;8.6314,.6893,-.2243;8.6275,2.136,.0883;9.8531,2.8374,.3144;12.3038,-.0186,.254;11.0629,.6867,.2397;11.0627,2.1329,.2982;12.2658,2.8558,.2561;14.7216,.0104,.0228;13.5197,.6859,.1459;13.4893,2.1364,-.0717;14.7574,2.8897,-.0676;17.2499,-.0065,-.2318;15.9466,.7481,-.2484;15.9962,2.1584,.0816;17.1887,2.8367,.1768;19.7002,.023,.1027;18.4693,.7429,.0526;18.4214,2.117,.1122;19.6421,2.8698,-.1212;.0097,4.2556,.2373;-1.235,4.9715,.2277;-1.2251,6.3947,.2844;-.0011,7.104,.3064;2.4948,4.2765,.3465;1.2536,4.9852,.3316;1.2359,6.3799,.3332;2.4692,7.1145,.312;4.9395,4.2861,.2462;3.7204,4.9846,.3722;3.7244,6.4033,.2989;4.9311,7.0754,.1003;7.3944,4.2378,.2439;6.1608,4.9599,.2458;6.1683,6.3837,.1839;7.3932,7.0608,.0923;9.8427,4.2508,.3794;8.618,4.9546,.3404;8.6139,6.3629,.2398;9.8506,7.0565,.1779;12.2856,4.2561,.3262;11.066,4.9623,.3954;11.0543,6.3805,.3188;12.2936,7.1127,.2964;14.7508,4.3117,.2295;13.5302,4.9885,.3141;13.5284,6.3939,.3778;14.7565,7.1005,.3555;17.2138,4.2757,.1888;15.978,4.9953,.2234;15.9637,6.3935,.2492;17.1673,7.129,-.0774;19.6675,4.2892,.174;18.4251,4.956,.1629;18.4608,6.3825,-.1128;19.6891,7.1084,.1452;-.0313,8.4962,.1722;-1.2291,9.2236,.1888;-1.2246,10.6559,.185;-.0152,11.3814,.0938;2.4485,8.4853,.1921;1.2125,9.1865,-.078;1.2387,10.67,-.1519;2.4998,11.3588,.1801;4.9108,8.4812,-.2982;3.6472,9.2271,-.1614;3.6998,10.6615,.1365;4.9295,11.3496,.2727;7.4259,8.4926,-.189;6.1677,9.2653,-.3062;6.1649,10.6643,.1214;7.3767,11.3343,.2592;9.8447,8.4774,-.1735;8.6351,9.2435,.0645;8.6208,10.6115,.1877;9.8632,11.3339,.2454;12.3154,8.4679,.0655;11.117,9.2234,-.2534;11.0876,10.6623,.0717;12.284,11.3626,.1609;14.7846,8.5092,.1703;13.5502,9.156,-.1733;13.529,10.6953,-.199;14.7786,11.383,.0461;17.208,8.5506,.1699;15.9808,9.2364,.1436;15.9844,10.6653,.0588;17.2273,11.3321,.1428;19.6655,8.5074,.1851;18.4295,9.2201,.2022;18.432,10.6461,.2467;19.6784,11.3626,.2526;-.0013,12.7594,.0895;-1.2015,13.4987,.2096;-1.2242,14.9005,.0786;-.0085,15.5979,-.3368;2.5026,12.753,.2608;1.2753,13.4288,-.1332;1.2876,14.8915,-.2972;2.4913,15.6149,.0926;4.9206,12.7648,.4034;3.703,13.4728,.3408;3.6886,14.9047,.2626;4.9233,15.6038,.2671;7.3889,12.7601,.3833;6.1611,13.4696,.4068;6.1645,14.8846,.3107;7.3821,15.5638,.1588;9.8622,12.7485,.3142;8.6129,13.4687,.3249;8.585,14.8648,.1896;9.8183,15.5929,-.1386;12.3076,12.759,.3432;11.0787,13.4392,.3017;11.0986,14.8551,-.055;12.3441,15.5862,.0758;14.7345,12.7837,.2024;13.5361,13.4807,.3159;13.5309,14.9113,.2352;14.7791,15.6295,.2287;17.2515,12.7677,-.0755;15.9581,13.5208,-.0723;16.0028,14.9403,.2328;17.2213,15.6233,.2811;19.6819,12.7866,.2882;18.475,13.4987,.2236;18.4613,14.8957,.2691;19.6899,15.6088,.2068;.0039,17.0768,-.2137;-1.2359,17.7556,.1465;-1.2119,19.1638,.201;.0251,19.8616,.1643;2.4749,17.0194,.1446;1.2667,17.7571,.0597;1.2659,19.1413,.1724;2.5018,19.8576,.2242;4.9068,16.9971,.1669;3.7067,17.7201,.2167;3.7128,19.1445,.2185;4.9462,19.8545,.1619;7.407,16.9757,-.2203;6.1197,17.7181,-.1803;6.1566,19.1522,.051;7.372,19.8379,.053;9.8476,17.0486,.0277;8.637,17.7432,.0064;8.6224,19.137,.0345;9.8506,19.8362,.1205;12.2996,16.9913,-.2855;11.0607,17.7293,-.0145;11.0771,19.1303,.0925;12.3168,19.8396,.1323;14.802,17.0214,.1539;13.5909,17.738,-.2313;13.5474,19.1746,.0205;14.7584,19.8692,.028;17.2248,17.0375,.3083;16.0039,17.738,.2112;16.0059,19.1516,.0538;17.2156,19.8344,.0378;19.6793,17.0405,.2139;18.4463,17.7472,.2762;18.4507,19.1538,.1909;19.678,19.8789,.1817;-.0922,16.4252,-1.5228;6.6894,17.2763,-1.4507;13.0048,17.3385,-1.5027;1.4227,14.0506,-1.469;10.4593,15.1416,-1.3681;16.5908,13.1709,-1.3193;1.2685,9.905,-1.3805;6.8872,8.9293,-1.5064;13.5061,9.9165,-1.4146;4.1254,8.8042,-1.4811;10.4646,8.798,-1.4685;17.7789,6.7458,-1.3481;-1.8608,2.5536,-1.4134;5.5037,2.5645,-1.384;14.0927,2.5537,-1.3447;1.3049,1.4775,-1.3914;8.6702,1.3101,-1.4974;16.6164,.3861,-1.4873;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="81">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.054666467834e-2" y3="-1.706949421353e-2" z3="6.750995585781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186941297039e0" y3="6.893053700292e-1" z3="2.996758278944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171333552237e0" y3="2.130148201370e0" z3="-2.205842632122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.619409354962e-2" y3="2.889349167468e0" z3="8.560472202337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510783433539e0" y3="-4.491053500380e-3" z3="1.239491034077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272646618272e0" y3="6.975455763187e-1" z3="-1.641072268128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273018077902e0" y3="2.186279620923e0" z3="-9.579217464026e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509474221823e0" y3="2.865091733508e0" z3="2.232701484316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948506210230e0" y3="8.823261983285e-4" z3="1.354840768566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709156997343e0" y3="7.111543077538e-1" z3="1.110189510302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681475697735e0" y3="2.132845617430e0" z3="1.376309961424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906471809765e0" y3="2.870070551709e0" z3="-8.246155927823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367391860624e0" y3="-2.872361924986e-2" z3="4.344488279164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178068141398e0" y3="6.749504315666e-1" z3="2.949225382707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200762154868e0" y3="2.117716022907e0" z3="-2.077439996238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408747694576e0" y3="2.848597850624e0" z3="1.242647385775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872975938848e0" y3="-1.738431761022e-2" z3="1.217303783077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631401713174e0" y3="6.893039680137e-1" z3="-2.243023988815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627536702309e0" y3="2.136037364534e0" z3="8.826119496264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853091070901e0" y3="2.837437837895e0" z3="3.144093844531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230376026172e1" y3="-1.861395394231e-2" z3="2.540239008730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106285808505e1" y3="6.867097299230e-1" z3="2.397022962024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106272551277e1" y3="2.132903629100e0" z3="2.982329652158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226575092367e1" y3="2.855792320912e0" z3="2.560860176529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472156061073e1" y3="1.040100171182e-2" z3="2.279981814126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351970803939e1" y3="6.858696064825e-1" z3="1.458688101112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348927371806e1" y3="2.136381187185e0" z3="-7.169614058102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475738679115e1" y3="2.889748717340e0" z3="-6.755042836086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724990175655e1" y3="-6.511904796727e-3" z3="-2.318421924710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594658249743e1" y3="7.480865424945e-1" z3="-2.483722721287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599624290685e1" y3="2.158414826394e0" z3="8.160089436497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718866200806e1" y3="2.836716765710e0" z3="1.767666503355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.970023003294e1" y3="2.303345900119e-2" z3="1.027451248071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846929989684e1" y3="7.429217161532e-1" z3="5.256544324770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842137295280e1" y3="2.117020220933e0" z3="1.121631995327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964208578914e1" y3="2.869831892249e0" z3="-1.211645061952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.663619365653e-3" y3="4.255575956614e0" z3="2.372581139785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235044362505e0" y3="4.971465750027e0" z3="2.276510168206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225104214643e0" y3="6.394731470347e0" z3="2.844316706922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.107774686559e-3" y3="7.104039196985e0" z3="3.063658958843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494846584736e0" y3="4.276469574168e0" z3="3.465052516401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253591084104e0" y3="4.985207517773e0" z3="3.315680760598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235905943758e0" y3="6.379932995637e0" z3="3.332154068011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469219575336e0" y3="7.114493676546e0" z3="3.119546811208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939545810613e0" y3="4.286085443865e0" z3="2.462052667253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720362219134e0" y3="4.984645596324e0" z3="3.722296094630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724439647652e0" y3="6.403348973996e0" z3="2.988513129490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931060528818e0" y3="7.075413881763e0" z3="1.003152821177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394409156102e0" y3="4.237757493573e0" z3="2.439032519211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160762107065e0" y3="4.959929548777e0" z3="2.457528370701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168300288028e0" y3="6.383650315355e0" z3="1.838816645095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393224417735e0" y3="7.060834605287e0" z3="9.225251538158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842694167022e0" y3="4.250757363147e0" z3="3.793895123914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618046770587e0" y3="4.954555137665e0" z3="3.404357440352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613880166115e0" y3="6.362874128500e0" z3="2.398015967716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850562457265e0" y3="7.056538627238e0" z3="1.779352108179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228558716763e1" y3="4.256064997533e0" z3="3.261846214985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106595631978e1" y3="4.962313410440e0" z3="3.953814970655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105429506588e1" y3="6.380495866177e0" z3="3.187802248394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229357976466e1" y3="7.112719046375e0" z3="2.964380412759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475081817032e1" y3="4.311706538066e0" z3="2.294897266930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353022272441e1" y3="4.988541302669e0" z3="3.141050565731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352841592280e1" y3="6.393876815022e0" z3="3.777930531217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475646635221e1" y3="7.100501667100e0" z3="3.555146198552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721382197636e1" y3="4.275666822117e0" z3="1.888337865600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597797694256e1" y3="4.995309289889e0" z3="2.233991513474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596373049091e1" y3="6.393506226673e0" z3="2.492374127613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716727777887e1" y3="7.128953843169e0" z3="-7.735057123344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966748879516e1" y3="4.289237984452e0" z3="1.739884716162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842513865254e1" y3="4.955998327300e0" z3="1.628636301672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846084949027e1" y3="6.382504622766e0" z3="-1.128000206066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968913528818e1" y3="7.108441346083e0" z3="1.451672415611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.132210205694e-2" y3="8.496172346454e0" z3="1.721861420793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229062990745e0" y3="9.223643547230e0" z3="1.887756626395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224558867241e0" y3="1.065588017768e1" z3="1.849545586166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.524895240053e-2" y3="1.138142856916e1" z3="9.380869874818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448498017382e0" y3="8.485314954988e0" z3="1.920686082089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212461006514e0" y3="9.186543576406e0" z3="-7.802445433165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238690905346e0" y3="1.067000593345e1" z3="-1.519393330515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499835767589e0" y3="1.135877820933e1" z3="1.801021789743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910763187299e0" y3="8.481188393420e0" z3="-2.982241651215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647150432872e0" y3="9.227109213459e0" z3="-1.614142529618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699780834633e0" y3="1.066153480456e1" z3="1.365133003511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929536360369e0" y3="1.134956348710e1" z3="2.727231701425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.425908270381e0" y3="8.492599763616e0" z3="-1.890452608004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167717431357e0" y3="9.265279377492e0" z3="-3.061668307201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164935039316e0" y3="1.066431411150e1" z3="1.213905175797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376727623645e0" y3="1.133427740921e1" z3="2.592357663399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844698455003e0" y3="8.477415804518e0" z3="-1.735107051401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635060614911e0" y3="9.243507968586e0" z3="6.445859538734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620833105019e0" y3="1.061145853373e1" z3="1.877467846310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863245436463e0" y3="1.133385151528e1" z3="2.454446228382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231538643647e1" y3="8.467884797284e0" z3="6.548143507395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111703027538e1" y3="9.223408557788e0" z3="-2.534224337082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108761522235e1" y3="1.066233468363e1" z3="7.172611611796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228396090691e1" y3="1.136255976112e1" z3="1.608726748514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478464100924e1" y3="8.509203421703e0" z3="1.703134106925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355020202261e1" y3="9.155956777182e0" z3="-1.733203493325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352904118968e1" y3="1.069530118276e1" z3="-1.989537391524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477863980333e1" y3="1.138303099269e1" z3="4.614951773028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720795194059e1" y3="8.550640902432e0" z3="1.698802069932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598078773965e1" y3="9.236398346751e0" z3="1.435952067972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598435626115e1" y3="1.066529771393e1" z3="5.884153661969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722728449940e1" y3="1.133206821378e1" z3="1.428057367963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966546977605e1" y3="8.507418512165e0" z3="1.851213183895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842952571381e1" y3="9.220086240422e0" z3="2.022485827115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843195186823e1" y3="1.064605935287e1" z3="2.467448249860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967841724193e1" y3="1.136257651069e1" z3="2.525800477916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.322323595890e-3" y3="1.275942957193e1" z3="8.949058250178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201508614415e0" y3="1.349871208675e1" z3="2.095682882665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224185543650e0" y3="1.490046694758e1" z3="7.855642641703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.506203927867e-3" y3="1.559788491498e1" z3="-3.367758593470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502630727817e0" y3="1.275300080714e1" z3="2.607809405194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275266427414e0" y3="1.342876818759e1" z3="-1.332184606196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287637500448e0" y3="1.489148494545e1" z3="-2.972101970823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491282126892e0" y3="1.561494973378e1" z3="9.257709674261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920590672390e0" y3="1.276480641741e1" z3="4.033826575626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703004060460e0" y3="1.347282320649e1" z3="3.408130254303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688592736127e0" y3="1.490471483978e1" z3="2.625643990578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923309526379e0" y3="1.560375981978e1" z3="2.670803533035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388910066468e0" y3="1.276012514456e1" z3="3.832626156011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161081129038e0" y3="1.346959793731e1" z3="4.068374854901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164499183102e0" y3="1.488464186633e1" z3="3.107306148659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382085452981e0" y3="1.556377008657e1" z3="1.588102342891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862179301838e0" y3="1.274845979299e1" z3="3.142493939043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612902329347e0" y3="1.346871703761e1" z3="3.248990379589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584984833849e0" y3="1.486484275618e1" z3="1.896459714862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818302735319e0" y3="1.559289167197e1" z3="-1.385732354506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230755507699e1" y3="1.275896498917e1" z3="3.432338509098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107867557536e1" y3="1.343924442835e1" z3="3.017219395198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109855111280e1" y3="1.485508206303e1" z3="-5.499581619853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234407565630e1" y3="1.558619247754e1" z3="7.577782978636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473445523844e1" y3="1.278369165122e1" z3="2.024311430500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353609014780e1" y3="1.348070147032e1" z3="3.159358615372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353088445818e1" y3="1.491131976093e1" z3="2.351811739618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477911441246e1" y3="1.562951419232e1" z3="2.286908680790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725145468049e1" y3="1.276772426436e1" z3="-7.550031741136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595808542203e1" y3="1.352077655623e1" z3="-7.230777930037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600278246336e1" y3="1.494026538849e1" z3="2.327950976076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722134317334e1" y3="1.562326176285e1" z3="2.811120257452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968188317514e1" y3="1.278661079821e1" z3="2.881686402330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847497344551e1" y3="1.349868373585e1" z3="2.236443176389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846129486326e1" y3="1.489565577026e1" z3="2.691302714274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968993044466e1" y3="1.560876844324e1" z3="2.068354727688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.899611052182e-3" y3="1.707675946514e1" z3="-2.136765659632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235858019681e0" y3="1.775561427670e1" z3="1.465467989595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211945866675e0" y3="1.916378882676e1" z3="2.010036857555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506529226679e-2" y3="1.986156705023e1" z3="1.642928217730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474888118135e0" y3="1.701944663890e1" z3="1.446417580499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266658783297e0" y3="1.775713660283e1" z3="5.973312696462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265905722119e0" y3="1.914127227024e1" z3="1.724330943971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501847331794e0" y3="1.985757587178e1" z3="2.242028185304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906794137794e0" y3="1.699712472908e1" z3="1.668659901940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706733255929e0" y3="1.772006816215e1" z3="2.167434487927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712812113138e0" y3="1.914447094114e1" z3="2.185013301866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946204970874e0" y3="1.985446790164e1" z3="1.618771657181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406988685208e0" y3="1.697571445514e1" z3="-2.203226580730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119656270906e0" y3="1.771814274902e1" z3="-1.802835862467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156570937498e0" y3="1.915221301522e1" z3="5.102623464276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371954277896e0" y3="1.983786900412e1" z3="5.301696047750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847571567185e0" y3="1.704857182711e1" z3="2.774796589239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636996660177e0" y3="1.774318660603e1" z3="6.424611256687e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622429569304e0" y3="1.913695176844e1" z3="3.451912609126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850629118689e0" y3="1.983623942128e1" z3="1.204594928185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229956736568e1" y3="1.699125912811e1" z3="-2.855207596675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106066787253e1" y3="1.772927645169e1" z3="-1.445705797034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107705066648e1" y3="1.913031672381e1" z3="9.248140708032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231681170638e1" y3="1.983955080742e1" z3="1.322988169666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480202099729e1" y3="1.702144342968e1" z3="1.538893369427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359086580191e1" y3="1.773796222281e1" z3="-2.312721998703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354740012281e1" y3="1.917458266886e1" z3="2.049583828099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475840131665e1" y3="1.986918928438e1" z3="2.795160606496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722476896606e1" y3="1.703754791605e1" z3="3.082780175259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600394672485e1" y3="1.773803642828e1" z3="2.111665846633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600586430598e1" y3="1.915158248452e1" z3="5.379449011622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721558669638e1" y3="1.983437789245e1" z3="3.783515692168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967934735056e1" y3="1.704046583106e1" z3="2.139411412270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844631992104e1" y3="1.774718001912e1" z3="2.762294525866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845069199980e1" y3="1.915383918466e1" z3="1.908636868930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967800196314e1" y3="1.987892595069e1" z3="1.817134504373e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.223424653345e-2" y3="1.642520188896e1" z3="-1.522788605230e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.689375523425e0" y3="1.727634755046e1" z3="-1.450653398746e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300481038699e1" y3="1.733849820936e1" z3="-1.502661082994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422732387583e0" y3="1.405062230610e1" z3="-1.468997078900e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045934071372e1" y3="1.514155659266e1" z3="-1.368107445714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659077073167e1" y3="1.317091234809e1" z3="-1.319301410359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.268521695681e0" y3="9.904980436531e0" z3="-1.380478537355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.887153922885e0" y3="8.929296214094e0" z3="-1.506374156051e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350612882243e1" y3="9.916478758808e0" z3="-1.414611681032e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.125362246771e0" y3="8.804219623764e0" z3="-1.481123076550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046457040474e1" y3="8.797989862872e0" z3="-1.468476133510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777894743790e1" y3="6.745779590317e0" z3="-1.348119255668e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860762343060e0" y3="2.553591526581e0" z3="-1.413398579734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503704577675e0" y3="2.564499768130e0" z3="-1.384037269588e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409271549702e1" y3="2.553667999977e0" z3="-1.344660526718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304885477781e0" y3="1.477521074817e0" z3="-1.391381401427e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.670178230535e0" y3="1.310108025288e0" z3="-1.497408075087e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661636376326e1" y3="3.861059828617e-1" z3="-1.487322046182e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0205,-.0171,.0675;-1.1869,.6893,.03;-1.1713,2.1301,-.2206;.0262,2.8893,.0856;2.5108,-.0045,.1239;1.2726,.6975,-.1641;1.273,2.1863,-.0958;2.5095,2.8651,.2233;4.9485,.0009,.1355;3.7092,.7112,.111;3.6815,2.1328,.1376;4.9065,2.8701,-.0825;7.3674,-.0287,.0434;6.1781,.675,.0295;6.2008,2.1177,-.2077;7.4087,2.8486,.1243;9.873,-.0174,.1217;8.6314,.6893,-.2243;8.6275,2.136,.0883;9.8531,2.8374,.3144;12.3038,-.0186,.254;11.0629,.6867,.2397;11.0627,2.1329,.2982;12.2658,2.8558,.2561;14.7216,.0104,.0228;13.5197,.6859,.1459;13.4893,2.1364,-.0717;14.7574,2.8897,-.0676;17.2499,-.0065,-.2318;15.9466,.7481,-.2484;15.9962,2.1584,.0816;17.1887,2.8367,.1768;19.7002,.023,.1027;18.4693,.7429,.0526;18.4214,2.117,.1122;19.6421,2.8698,-.1212;.0097,4.2556,.2373;-1.235,4.9715,.2277;-1.2251,6.3947,.2844;-.0011,7.104,.3064;2.4948,4.2765,.3465;1.2536,4.9852,.3316;1.2359,6.3799,.3332;2.4692,7.1145,.312;4.9395,4.2861,.2462;3.7204,4.9846,.3722;3.7244,6.4033,.2989;4.9311,7.0754,.1003;7.3944,4.2378,.2439;6.1608,4.9599,.2458;6.1683,6.3837,.1839;7.3932,7.0608,.0923;9.8427,4.2508,.3794;8.618,4.9546,.3404;8.6139,6.3629,.2398;9.8506,7.0565,.1779;12.2856,4.2561,.3262;11.066,4.9623,.3954;11.0543,6.3805,.3188;12.2936,7.1127,.2964;14.7508,4.3117,.2295;13.5302,4.9885,.3141;13.5284,6.3939,.3778;14.7565,7.1005,.3555;17.2138,4.2757,.1888;15.978,4.9953,.2234;15.9637,6.3935,.2492;17.1673,7.129,-.0774;19.6675,4.2892,.174;18.4251,4.956,.1629;18.4608,6.3825,-.1128;19.6891,7.1084,.1452;-.0313,8.4962,.1722;-1.2291,9.2236,.1888;-1.2246,10.6559,.185;-.0152,11.3814,.0938;2.4485,8.4853,.1921;1.2125,9.1865,-.078;1.2387,10.67,-.1519;2.4998,11.3588,.1801;4.9108,8.4812,-.2982;3.6472,9.2271,-.1614;3.6998,10.6615,.1365;4.9295,11.3496,.2727;7.4259,8.4926,-.189;6.1677,9.2653,-.3062;6.1649,10.6643,.1214;7.3767,11.3343,.2592;9.8447,8.4774,-.1735;8.6351,9.2435,.0645;8.6208,10.6115,.1877;9.8632,11.3339,.2454;12.3154,8.4679,.0655;11.117,9.2234,-.2534;11.0876,10.6623,.0717;12.284,11.3626,.1609;14.7846,8.5092,.1703;13.5502,9.156,-.1733;13.529,10.6953,-.199;14.7786,11.383,.0461;17.208,8.5506,.1699;15.9808,9.2364,.1436;15.9844,10.6653,.0588;17.2273,11.3321,.1428;19.6655,8.5074,.1851;18.4295,9.2201,.2022;18.432,10.6461,.2467;19.6784,11.3626,.2526;-.0013,12.7594,.0895;-1.2015,13.4987,.2096;-1.2242,14.9005,.0786;-.0085,15.5979,-.3368;2.5026,12.753,.2608;1.2753,13.4288,-.1332;1.2876,14.8915,-.2972;2.4913,15.6149,.0926;4.9206,12.7648,.4034;3.703,13.4728,.3408;3.6886,14.9047,.2626;4.9233,15.6038,.2671;7.3889,12.7601,.3833;6.1611,13.4696,.4068;6.1645,14.8846,.3107;7.3821,15.5638,.1588;9.8622,12.7485,.3142;8.6129,13.4687,.3249;8.585,14.8648,.1896;9.8183,15.5929,-.1386;12.3076,12.759,.3432;11.0787,13.4392,.3017;11.0986,14.8551,-.055;12.3441,15.5862,.0758;14.7345,12.7837,.2024;13.5361,13.4807,.3159;13.5309,14.9113,.2352;14.7791,15.6295,.2287;17.2515,12.7677,-.0755;15.9581,13.5208,-.0723;16.0028,14.9403,.2328;17.2213,15.6233,.2811;19.6819,12.7866,.2882;18.475,13.4987,.2236;18.4613,14.8957,.2691;19.6899,15.6088,.2068;.0039,17.0768,-.2137;-1.2359,17.7556,.1465;-1.2119,19.1638,.201;.0251,19.8616,.1643;2.4749,17.0194,.1446;1.2667,17.7571,.0597;1.2659,19.1413,.1724;2.5018,19.8576,.2242;4.9068,16.9971,.1669;3.7067,17.7201,.2167;3.7128,19.1445,.2185;4.9462,19.8545,.1619;7.407,16.9757,-.2203;6.1197,17.7181,-.1803;6.1566,19.1522,.051;7.372,19.8379,.053;9.8476,17.0486,.0277;8.637,17.7432,.0064;8.6224,19.137,.0345;9.8506,19.8362,.1205;12.2996,16.9913,-.2855;11.0607,17.7293,-.0145;11.0771,19.1303,.0925;12.3168,19.8396,.1323;14.802,17.0214,.1539;13.5909,17.738,-.2313;13.5474,19.1746,.0205;14.7584,19.8692,.028;17.2248,17.0375,.3083;16.0039,17.738,.2112;16.0059,19.1516,.0538;17.2156,19.8344,.0378;19.6793,17.0405,.2139;18.4463,17.7472,.2762;18.4507,19.1538,.1909;19.678,19.8789,.1817;-.0922,16.4252,-1.5228;6.6894,17.2763,-1.4507;13.0048,17.3385,-1.5027;1.4227,14.0506,-1.469;10.4593,15.1416,-1.3681;16.5908,13.1709,-1.3193;1.2685,9.905,-1.3805;6.8872,8.9293,-1.5064;13.5061,9.9165,-1.4146;4.1254,8.8042,-1.4811;10.4646,8.798,-1.4685;17.7789,6.7458,-1.3481;-1.8608,2.5536,-1.4134;5.5037,2.5645,-1.384;14.0927,2.5537,-1.3447;1.3049,1.4775,-1.3914;8.6702,1.3101,-1.4974;16.6164,.3861,-1.4873;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.9078284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8085900</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2096258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35894.8549592</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.3615357</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5903937</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9745946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0715830</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1715126</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6785071</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5642519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1263973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4048923</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3445011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1147081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0528445</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9199850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0782260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9299084</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0711095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0890156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9167070</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3602254</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0936330</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8938889</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6458344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0905718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8890309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8293433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0881748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8834496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8632485</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0886175</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8833474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8759677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0890960</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8819008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8743579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0894968</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8810599</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8813851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0891963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8812027</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8796333</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0891165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8818353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8792141</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0891850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8823374</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8818600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0892271</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.882433</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.226887715687e-1 -8.717569095148e-2 4.094781822554e-2 1.872563974322e-1 9.774882097776e-2 -7.224000415343e-2 3.463908260088e-3 -1.080097488703e-2 3.851725347309e-2 9.410552181557e-2 -4.008595793223e-2 -4.538821748723e-2 1.678520452688e-1 -1.596351017948e-1 4.721844541615e-2 -6.270064522793e-2 -3.282126472669e-1 -8.762865382710e-2 1.899286294884e-2 1.555883690806e-1 -1.822562719072e-2 1.389251705867e-2 8.460589662822e-3 5.432215290472e-2 -8.255192444427e-2 1.342132114338e-2 -4.867835101858e-2 -2.439765816781e-3 -5.585527224132e-2 3.915492958096e-2 1.474165462633e-1 6.480741480388e-2 -8.685495394432e-2 -6.402021366111e-2 1.510497693443e-1 7.384223369730e-5 1.668568947729e-1 -2.211580848268e-2 -1.143996041625e-1 -1.325806620147e-1 -3.048986784072e-2 -2.701517858838e-2 6.204053221833e-2 1.212743393547e-1 5.406049363576e-2 -1.382837659841e-1 1.829535256077e-1 -9.238773187261e-2 1.453218134708e-1 -1.793526646097e-1 
4.041166851290e-2 -1.554541890204e-1 6.643464074871e-2 1.811840752831e-1 1.227957730295e-1 3.417136864961e-2 -6.442304014407e-1 3.985544790351e-2 7.136314464366e-2 3.238523964992e-2 -2.629280501492e-2 1.311583178051e-2 -1.552688615698e-1 1.061669859978e-2 1.055787217079e-1 -8.967635336578e-3 8.195005798494e-2 -1.248860894670e-1 -3.683749232146e-2 1.903428918186e-4 3.377571156180e-2 -1.178551395061e-2 5.930739880923e-2 -2.265991484763e-1 -4.344239810789e-2 -1.584771383477e-1 6.398923587908e-2 4.889741907824e-2 -1.592292431383e-1 -1.641042453994e-1 -7.300960366510e-2 1.874733504632e-1 1.277362783277e-1 -3.961174709118e-3 -1.269236375623e-1 1.024982340496e-1 -9.080268909942e-2 2.960303332869e-1 -1.199597021929e-2 -1.442475817681e-1 3.552120185574e-2 2.378990314080e-1 -7.574509107279e-2 5.125402874929e-2 -4.849122041685e-2 -3.799369146579e-2 -2.413871158807e-1 -8.175942475590e-2 7.223181942052e-5 -5.805569207171e-2 -5.424907083612e-2 -8.608239898938e-2 4.033020827589e-2 -5.366208221182e-2 -1.221896942982e-1 
-8.678000249522e-2 -1.293558201027e-1 2.130465326092e-2 1.205228136055e-1 5.232573795759e-2 -7.866930775421e-3 1.269846368764e-1 -5.900181898689e-2 1.661771777726e-1 -5.443892449841e-2 1.516357221002e-1 -8.339895351860e-3 -6.865969797166e-2 -2.765262283746e-1 -2.927743089962e-2 -4.620769374250e-2 1.599313160107e-1 9.434931827990e-3 -4.103755511417e-2 -1.305147595474e-1 2.122191472326e-2 1.153706783114e-1 1.913833631246e-1 2.047069205024e-1 7.520324314270e-2 -9.993863467655e-2 -1.246846642990e-2 -4.590599916708e-2 2.862166594485e-2 1.292935755313e-2 -8.286594773683e-3 -1.208942414324e-1 -7.585307680834e-3 1.770106058350e-1 1.776299204866e-1 4.644966213871e-2 -3.354481485728e-2 -7.451872367076e-2 -2.508177534470e-2 -1.948563058871e-3 -1.787090804702e-1 2.749303795085e-2 -1.402697240147e-1 3.055798067468e-2 6.692175671762e-2 7.305335873211e-2 1.179260069423e-1 -6.293243422496e-2 -6.207231001514e-2 -7.016437202954e-2 -5.397894243246e-2 2.321668926146e-2 -1.932151664312e-1 8.559384833135e-2 -8.176502766164e-2 
1.873049892814e-2 -4.275201966770e-4 -1.975994452775e-2 1.071488679433e-1 -7.723188382820e-3 -1.109332203934e-1 4.406870978163e-2 -9.011403112074e-2 5.977608015296e-2 1.706059911663e-2 7.125047586480e-2 7.290223456352e-2 -8.148732814049e-3 9.940210845583e-2 -2.867952316728e-2 1.587599624032e-1 2.909965748959e-2 9.038956447685e-2 -2.008862993388e-1 6.841064529204e-2 -5.207992558554e-2 -1.183015184292e-1 3.442019352350e-2 -6.100351901828e-2 -1.298693123453e-1 1.036070986926e-1 -9.189371670441e-2 1.394657748336e-1 6.481783286782e-2 7.986574950781e-2 4.917738544786e-2 -7.021104932781e-2 5.349905540442e-2 -8.205323484090e-2 -5.345766947079e-2 -5.618078942158e-2 -5.972864843921e-2 1.053630474591e-1 -8.580042734050e-2 6.351360333465e-2 1.021373934234e-1 -5.388175289596e-2 -1.377918880558e-1 -1.224735500594e-1 -1.085359914528e-1 -7.632938931456e-2 -4.728244077732e-2 6.017159412289e-2 -1.316673241989e-1 2.666962018802e-2 -5.190234520679e-3 -1.101728395062e-1 -9.175726721787e-2 4.372645730488e-2 -2.604491563291e-2 
1.636941939300e-1 -2.798298318849e-2 5.846117984597e-2 1.465848524405e-1 7.391520849918e-2 -1.442048866352e-1 -3.695653354082e-2 -1.759590805715e-1 -4.509004672743e-3 2.714624893049e-2 5.905928183651e-2 -7.193019010571e-2 -3.462933040032e-2 -3.159228702590e-2 2.759498567272e-3 -1.601844071686e-1 1.923630704669e-1 7.642808631460e-2 1.393215062698e-2 1.736558371914e-1 6.934604707531e-3 1.210140531619e-1 6.770553287526e-3 5.853114054924e-2 -1.075105784744e-1 -1.286978207229e-1 5.362027105551e-2 2.133033924301e-2 6.828648415104e-2 1.038978143553e-1 2.572152309002e-2 1.150695679674e-1 3.051049178491e-2 1.550555726637e-2 -2.503396041414e-1 -1.119023281288e-1 -6.255878754512e-2 -2.093308899611e-1 1.448722033950e-1 -1.224595535916e-1 -1.335247099366e-1 -2.718512540386e-1 3.044916383265e-2 -5.945700258245e-2 8.103627405363e-2 1.589476543781e-3 -7.084520269255e-2 1.192540768140e-1 4.047047591341e-2 -2.150009846890e-1 -7.883756945825e-2 1.064499433453e-1 -8.764624311946e-3 -2.119222131240e-1 6.117100644743e-2 
1.842258938642e-1 1.106413846189e-1 3.130419589078e-2 -3.045800738406e-3 8.125131832735e-3 -1.238659329375e-1 -1.262626315977e-2 5.511694047674e-2 2.909666464092e-2 1.215648377750e-1 2.635428043690e-1 1.595905685522e-1 -1.936606237960e-1 -9.256541351611e-2 -5.258858377638e-2 3.362364966329e-1 -2.705119649835e-2 -1.499781731460e-1 -2.921756503132e-2 -7.915474418217e-2 -1.730197951090e-1 1.982168738921e-1 -4.181062174909e-3 -2.765170790494e-2 3.494993184125e-2 6.923462572268e-2 -8.158507026144e-3 -2.491619416302e-1 1.392525760524e-1 1.108688174245e-1 2.303475143666e-1 2.620141066315e-1 -3.131742261838e-2 -1.152418306451e-1 1.399374405738e-1 -5.048298738788e-2 2.169035908854e-1 -1.143204153678e-1 1.689960006210e-1 -2.223641086736e-1 8.242254105329e-2 -1.184632682447e-1 -2.770133157962e-2 1.810044161001e-1 -1.401905340315e-2 -2.401941245840e-1 1.756503455297e-1 8.887172199675e-2 3.137603234913e-1 1.392001901246e-2 2.175279801535e-2 -3.067570176204e-1 -9.115759392440e-2 8.856622084074e-2 1.964455211709e-2 
-7.314638258872e-2 8.799172444389e-2 -1.328442431421e-1 -6.662357973017e-2 -4.415216066398e-2 2.923424116546e-1 -1.876900426635e-1 -1.531527875561e-1 -1.089990070751e-1 2.717031957972e-1 1.131659101075e-1 4.740886815259e-2 -1.856536804119e-2 -9.194970456516e-2 -1.159193138127e-1 2.514555581934e-1 -2.053930818139e-1 -5.261505779244e-2 -6.594705270852e-2 -2.547418798268e-2 9.606898024898e-2 8.659290763166e-2 -9.945177072907e-2 4.497462154764e-1 -8.975960747518e-2 3.673045776193e-2 -3.363987923795e-1 -3.244954500875e-2 2.844513346793e-2 1.434699681211e-1 9.648658364022e-3 7.764427393245e-2 -9.080466395582e-2 -1.066792198645e-1 1.062111716912e-2 -3.565344060612e-2 -1.059559455656e-1 1.843486981580e-2 2.084081742070e-4 7.436331803345e-2 1.810792832860e-2 -2.130972975225e-1 -2.371541646634e-2 -2.136789820304e-2 3.153339015324e-2 -1.061691892706e-1 1.996692349753e-2 -1.538417038200e-1 -9.230505006995e-2 -8.736129055238e-3 -5.279870417722e-2 -1.535519352196e-1 4.068532946012e-2 2.633375696561e-1 2.144060465954e-2 
4.057891701051e-2 -3.335247005633e-2 -4.957921252584e-2 -2.074770292727e-1 -4.036948424405e-1 -3.938653606201e-2 7.728456377574e-2 1.387021796629e-2 1.410648776490e-1 -8.971148529172e-2 1.011435729311e-1 -2.114608508898e-1 5.542600760449e-2 -8.526713031895e-2 -2.601703585576e-1 -4.171103704025e-2 -5.785904621172e-2 -9.766637019247e-2 -1.595601935137e-1 1.647661879252e-1 -8.575136612500e-2 -3.972561617211e-2 -1.565734038504e-1 7.646182331762e-2 -8.680273994385e-2 1.959092842765e-1 2.070177514727e-2 1.847751867636e-1 6.419310150658e-2 7.343226099334e-2 -8.772158558678e-2 1.961815781010e-1 -4.498209913513e-2 4.130927092324e-1 -1.517626397541e-1 1.296995564608e-1 1.897637773277e-3 5.880796423740e-2 -2.281071556999e-1 3.029095133824e-2 1.041182652091e-1 -1.583142806999e-1 -5.884386607479e-2 -1.077768707220e-1 7.786549274321e-2 -1.752238488789e-2 3.475507211531e-2 1.707889530456e-1 -9.299028435439e-2 -2.197233757082e-1 -1.344993035625e-1 -1.000289808716e-2 1.721722737245e-2 1.207502602185e-1 1.374915950181e-1 
1.285061967999e-1 3.138080968356e-3 -3.127272618857e-2 -1.498229166668e-1 9.702179093165e-2 1.081730240670e-1 3.706964773155e-2 2.758663944931e-2 1.129075762828e-2 2.321400809018e-2 -2.122711065102e-3 3.913603787514e-2 7.488762261060e-3 1.679663119742e-1 4.765102519374e-3 -6.185627295119e-2 -1.615201489424e-1 -5.588615080307e-2 -5.298382179841e-2 -6.918389695752e-2 -1.718432036274e-2 -4.937228901372e-2 1.187164482063e-1 -5.431680899426e-3 -7.652671358268e-2 4.767063935655e-2 1.538353620266e-1 1.187304467488e-1 1.096435193699e-2 -2.822292936274e-2 -1.827812113745e-1 5.155907017172e-2 7.026988219357e-2 -4.825505748266e-2 8.525854653414e-2 1.385569073275e-1 -8.111394767543e-2 1.730339498106e-2 1.095860084220e-1 2.260834162132e-2 1.190839798080e-1 1.744389668473e-2 -5.570485118392e-2 3.636191176008e-2 2.376713749232e-2 6.226587866522e-2 -1.190643224409e-1 -9.508285023164e-2 -1.085588153027e-1 -1.691655931054e-1 -1.364604818746e-1 6.555171247671e-2 -1.622047160496e-1 7.692933539926e-2 2.006229252892e-1 
1.368902400519e-1 4.353703209124e-3 -5.879948017050e-3 1.094246248351e-1 2.678418166869e-1 2.565574671454e-2 -7.260860145150e-2 -8.855301063663e-2 9.103251495683e-2 -1.522221375573e-1 3.014845062232e-2 -1.056912133603e-1 2.549631603749e-1 2.386746468470e-2 -3.173811008537e-1 2.181534782966e-1 -2.408648585510e-1 -3.810150550814e-2 1.770852638918e-1 1.836014036428e-1 1.578144537111e-2 -1.633577658973e-1 -1.603704275989e-2 -7.938748883847e-2 9.283035507625e-2 6.407290235267e-2 5.997267964209e-2 -1.043334170824e-1 -5.982959588434e-2 1.281373796348e-3 -2.215247789651e-2 3.517723290638e-2 6.369238036792e-2 2.511580924365e-1 9.312825795998e-2 1.710252313676e-1 -1.390232512923e-1 5.649641790614e-2 4.541988706575e-2 1.884941727980e-1 3.761012690795e-2 4.326525966684e-1 -5.181622604573e-2 1.079852659030e-1 -1.664844941129e-1 2.389079103763e-1 4.390105337833e-2 -3.188460725767e-3 -2.750722325954e-1 2.627032871644e-2 -8.906134444094e-2 -1.133614314470e-1 -5.081484159465e-2 2.530765562757e-1 1.046011286621e-1 
-3.155472012043e-2 -3.744399344734e-2 4.679297580628e-4 -1.737280617408e-1 9.790180433079e-3 -1.519267066443e-1 2.079299691908e-2 -1.707369947043e-2 -1.884135140674e-1 1.010820004417e-1 2.240316007092e-1 -3.496743243993e-3 -1.989904682545e-1 -1.136462252867e-2 -5.802390286849e-2 -3.727575499015e-2 1.173187743439e-1 -8.522560170423e-2 -1.825770170714e-1 9.181020830808e-2 5.519936366352e-2 9.264239717499e-2 1.613322199301e-1 5.487708450289e-2 -1.111083809362e-2 -1.291700811960e-1 4.546153717285e-2 -1.562410437132e-1 6.429698862053e-2 -5.213314585353e-2 3.545740208253e-2 -4.716506808686e-2 6.886779222447e-2 -2.149013152458e-1 2.255195452774e-2 -2.347620800619e-2 -1.359799070699e-1 -1.368050897301e-1 -7.628849354133e-2 5.303849315157e-2 -7.832785310419e-2 1.139977067963e-2 3.464197185474e-2 2.477626853434e-2 6.165235674142e-1 5.384048827630e-1 1.440585361450e-2 -6.485669551480e-2 9.200322702494e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.566385810047e-2 2.045945007847e-2 -9.428616722204e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.442304014407e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.261665745816e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.442304014407e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018271128320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936039687111e-1 5.096089229682e-1 4.598708919899e-1 7.624003076627e-1 4.552284539871e-1 5.065259447442e-1 1.784440527480e-1 4.889433518940e-1 4.931529882302e-2 3.360529109601e-2 4.452036925676e-3 3.032824406596e-2 4.594436270456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017501153447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947015457108e-1 5.084565286467e-1 4.644553532617e-1 7.588550492625e-1 4.529318913794e-1 4.784250061404e-1 1.833862291424e-1 5.140707956610e-1 4.577999290199e-2 2.659789297230e-2 4.863289707694e-3 3.567071434618e-2 4.930686431398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991703543325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863820785188e-1 5.876658926214e-1 3.862465425735e-1 5.895335382215e-1 3.891106297321e-1 5.461673947189e-1 3.007017422249e-1 5.149953409887e-1 5.126458153947e-2 6.326035687004e-2 5.983081977146e-2 6.012873919439e-2 5.641588634946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036008135394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.091306580718e-1 5.019623135434e-1 4.598719140189e-1 7.698005194391e-1 4.845596986620e-1 5.070039281855e-1 1.815026342936e-1 4.622570151823e-1 4.947835679769e-2 3.086155115562e-2 8.849257297312e-3 2.539037775484e-2 4.533991099235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012141180503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931367352127e-1 5.106055086782e-1 4.509978780781e-1 7.593348487601e-1 4.591959648062e-1 5.076371012220e-1 1.818968615703e-1 4.883965201966e-1 4.777280302197e-2 3.239605797007e-2 5.088243594983e-3 2.868075016814e-2 4.700190722418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990314180562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888311005753e-1 5.879296896124e-1 3.886284995537e-1 5.878019876762e-1 3.929971013085e-1 5.086413771540e-1 2.925871793503e-1 5.579170011431e-1 5.682080325080e-2 5.756196616337e-2 5.981502038060e-2 6.168846530652e-2 4.909398908660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975519479577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885801207411e-1 5.899198382898e-1 3.932477339169e-1 5.743121132393e-1 3.818790579242e-1 5.130692993094e-1 2.875968251637e-1 5.658996417498e-1 5.304305130288e-2 5.055309748768e-2 6.473945335196e-2 6.354060561117e-2 4.913864148858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019867085326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872034230294e-1 5.121711377106e-1 4.547311059475e-1 7.650037943680e-1 4.617004366994e-1 5.024643548973e-1 1.866781348971e-1 4.861529803754e-1 4.779890354042e-2 3.269808175753e-2 5.831672900388e-3 2.987296647892e-2 4.756009272401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990055515421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765351073245e-1 5.195642249081e-1 4.511809379125e-1 7.572612758865e-1 4.331614890358e-1 5.020263576602e-1 1.763926204355e-1 5.107898062861e-1 4.785334128162e-2 3.209248598291e-2 2.499828498871e-3 3.392511383802e-2 4.677292637075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996356600331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738576743906e-1 5.217401927989e-1 4.412226041105e-1 7.479854347731e-1 4.490975028133e-1 5.061623374886e-1 1.818650761915e-1 5.064589558804e-1 4.665090617102e-2 3.454639077765e-2 3.131171668224e-3 3.491792089603e-2 4.872043237117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004864319294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907836566341e-1 5.135387807855e-1 4.322636704231e-1 7.412160369837e-1 4.724424482161e-1 5.156114003054e-1 1.863296667780e-1 4.866438571203e-1 4.657693457097e-2 3.514410174134e-2 6.195416256172e-3 2.893078468823e-2 4.918756479101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976778684274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942672045117e-1 5.848102629231e-1 3.935595255115e-1 5.784841437232e-1 3.856996433621e-1 5.476706623127e-1 2.892980222610e-1 5.259552701471e-1 4.935198357103e-2 5.828331990343e-2 6.600283375961e-2 5.166184527545e-2 5.173396701179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019905853121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006055168778e-1 5.113655315296e-1 4.571211140909e-1 7.581466222938e-1 4.651020282294e-1 5.060030249175e-1 1.725083024942e-1 4.884679422254e-1 4.782508505598e-2 3.284741643718e-2 4.597510490557e-3 2.788663490873e-2 4.742912356976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018038785995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938070741524e-1 5.094464914292e-1 4.586956193185e-1 7.491758978015e-1 4.553809211915e-1 4.840900279058e-1 1.881109325877e-1 5.159270923013e-1 4.538685798679e-2 2.668748144358e-2 4.845762565827e-3 3.625272556742e-2 5.023190174298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988469687696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872788330262e-1 5.872270793124e-1 3.851032527215e-1 5.868689308558e-1 3.874740922265e-1 5.465141627621e-1 3.037632546591e-1 5.137082902183e-1 5.151495771292e-2 6.308008542209e-2 5.879585047730e-2 6.029946227620e-2 5.684143602593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036287300214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.086258773529e-1 4.994662545342e-1 4.451525715516e-1 7.671100677217e-1 4.750517649936e-1 5.099267239972e-1 1.921107168837e-1 4.735476054009e-1 4.856754735936e-2 3.372870393888e-2 8.299502515454e-3 2.719298822924e-2 4.750697573484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010038919406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991158320309e-1 5.121805211242e-1 4.533815745549e-1 7.474233805370e-1 4.678169416237e-1 5.061891817120e-1 1.774511075851e-1 4.861934288048e-1 4.652110085811e-2 3.297695134622e-2 6.264394414402e-3 2.697963639625e-2 4.754486841863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999473811469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.527299441088e-1 6.104305527396e-1 3.894171486747e-1 5.639987401485e-1 3.812551638785e-1 5.117451926378e-1 3.216872642630e-1 5.474283171607e-1 5.725227812130e-2 6.839258338103e-2 7.379450281528e-2 7.283718409241e-2 4.850493944726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.924764858091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.354194590051e-1 5.775868051967e-1 4.476932481478e-1 5.687974030517e-1 4.132468372717e-1 5.027872753195e-1 2.240022035226e-1 5.463115987165e-1 4.837032201988e-2 3.198133990359e-2 3.805452578643e-2 4.461703830146e-2 4.589680184844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009481179478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852249814934e-1 5.115934580154e-1 4.454068052292e-1 7.621635382140e-1 4.469932485211e-1 5.079771193589e-1 1.880412039911e-1 4.972454332635e-1 4.852317731784e-2 3.284872686537e-2 5.376132352829e-3 3.085034392379e-2 4.723701093161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996562682140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783326222387e-1 5.192662543604e-1 4.524531191660e-1 7.609971816660e-1 4.447915713226e-1 5.023906204487e-1 1.721556404763e-1 5.024383653322e-1 4.802390270452e-2 3.201275930774e-2 2.027634720666e-3 3.498860201271e-2 4.668440838385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999278351584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824288460529e-1 5.160404456604e-1 4.449254974046e-1 7.579934964660e-1 4.499196836190e-1 4.972881620746e-1 1.793155231486e-1 5.067160375318e-1 4.537797328741e-2 3.231760876546e-2 2.712757377034e-3 3.481431670032e-2 4.942800349546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989230214430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773525963712e-1 5.210048192361e-1 4.393230361254e-1 7.409348330871e-1 4.485167208976e-1 5.062324060704e-1 1.790687382005e-1 5.100539889205e-1 4.572930559485e-2 3.391547403389e-2 2.334829757087e-3 3.582595302932e-2 4.893751310614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015100232066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929667469552e-1 5.095545226510e-1 4.422164917425e-1 7.634297394276e-1 4.705389219844e-1 5.113265401531e-1 1.820362910592e-1 4.823885484153e-1 4.739410690011e-2 3.236927134447e-2 5.812811644562e-3 2.757458935583e-2 4.749165043227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014578019821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952240251010e-1 5.088605775278e-1 4.454234141976e-1 7.494824119099e-1 4.654695186142e-1 5.064472833276e-1 1.879258514285e-1 4.920849257931e-1 4.744487523186e-2 3.448230890706e-2 5.743499224329e-3 2.807660603527e-2 4.791272252237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023351781472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964686146593e-1 5.069974638983e-1 4.677649663539e-1 7.706419782273e-1 4.540175007819e-1 4.751349420428e-1 1.797364487879e-1 5.104798809169e-1 4.614973136904e-2 2.636048582026e-2 4.769012981898e-3 3.554131654111e-2 4.928943909171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982493154435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902012206346e-1 5.887292686542e-1 3.887868664142e-1 5.749679618199e-1 4.055058370778e-1 5.450277393316e-1 2.905707933224e-1 5.184079976872e-1 4.881093542941e-2 6.082364025688e-2 6.200443039230e-2 5.510528498721e-2 5.355117842748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977382403219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844926136726e-1 5.935180126339e-1 3.845819935588e-1 5.821432174957e-1 3.819902474159e-1 5.526696772791e-1 2.830781478337e-1 5.322968322830e-1 5.084626144841e-2 5.852980561010e-2 6.085198519346e-2 5.958989001130e-2 5.279371878311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976819386519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943753686232e-1 5.835735484582e-1 3.837764987558e-1 5.891528734423e-1 3.987137410508e-1 5.465790927809e-1 2.893936872602e-1 5.135370734680e-1 4.971746843583e-2 5.987394364093e-2 6.223620694697e-2 5.290939070392e-2 5.298049295247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985669080101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903450672686e-1 5.853350480411e-1 3.972629471437e-1 5.758922017380e-1 3.879562517914e-1 5.395049746702e-1 3.035994152581e-1 5.191393213061e-1 5.149733829205e-2 6.150778699914e-2 6.286878048809e-2 5.767026934863e-2 5.308967775566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037051913125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093912087846e-1 5.034865638809e-1 4.732733263989e-1 7.734866493163e-1 4.732352340112e-1 4.730498569113e-1 1.748070719955e-1 4.956570574304e-1 4.688552277345e-2 2.671115623939e-2 8.310803563408e-3 3.019989112861e-2 4.855757069145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997249441476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744467108548e-1 5.190539473382e-1 4.437456907430e-1 7.519998647513e-1 4.475980954916e-1 4.995857526364e-1 1.843730387727e-1 5.073148282911e-1 4.662656797441e-2 3.457663403801e-2 2.075499960502e-3 3.747725511500e-2 4.837555550931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996589194360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747621630247e-1 5.193815503042e-1 4.486846022330e-1 7.520468468169e-1 4.326337673054e-1 5.044194896646e-1 1.812649763445e-1 5.157997688930e-1 4.767564864158e-2 3.414021259055e-2 2.383601140158e-3 3.581598442814e-2 4.758058297295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012906874124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913434335609e-1 5.113062056934e-1 4.450609255966e-1 7.512905389176e-1 4.735030894401e-1 5.129545166547e-1 1.877880480047e-1 4.755612746937e-1 4.960425568408e-2 3.494397567797e-2 5.992994588687e-3 2.812951962472e-2 4.542809598642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011852753518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908754022643e-1 5.115903091971e-1 4.473203854964e-1 7.585286853091e-1 4.673015453259e-1 5.126774819170e-1 1.833295670792e-1 4.776365360247e-1 4.978994924246e-2 3.391449380696e-2 5.467388141976e-3 2.791630558902e-2 4.550470412372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976029105599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931157997540e-1 5.863158529382e-1 3.829309261744e-1 5.788409376812e-1 3.897128969686e-1 5.522860283504e-1 2.891370839705e-1 5.253995091928e-1 5.023896626046e-2 5.957173970595e-2 6.549592036352e-2 5.164125201552e-2 5.134219222355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997369024475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794576602945e-1 5.169874233697e-1 4.541330107798e-1 7.535875455286e-1 4.437886436626e-1 5.040568237346e-1 1.824017181645e-1 4.971183232880e-1 4.902446044219e-2 3.669229885559e-2 2.839082532302e-3 3.218155037383e-2 4.510048344842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998439624025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759891926035e-1 5.185050499290e-1 4.423537652356e-1 7.605079703339e-1 4.458155636309e-1 5.042048442836e-1 1.785599200920e-1 5.079002337660e-1 4.706660529566e-2 3.325380630361e-2 2.495412611076e-3 3.429863987492e-2 4.748862006504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997959514527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748452332845e-1 5.203031912130e-1 4.393813796994e-1 7.544776434640e-1 4.504372556743e-1 5.095061310593e-1 1.772312817592e-1 5.056656434659e-1 4.693798158635e-2 3.539266213743e-2 2.027583189114e-3 3.382500724053e-2 4.792852075453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997978518351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793956613520e-1 5.176583018208e-1 4.493213724784e-1 7.612860140783e-1 4.395689995810e-1 5.044892490297e-1 1.750080801105e-1 5.068121810732e-1 4.809749688127e-2 3.538794117607e-2 2.032948660673e-3 3.243282676002e-2 4.648744534884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998391533186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830035912265e-1 5.160918578172e-1 4.484661391159e-1 7.636717349605e-1 4.470970669245e-1 4.996669270868e-1 1.699423417779e-1 5.049359904842e-1 4.661651298380e-2 3.595909106624e-2 1.904631073502e-3 3.339526870695e-2 4.764037996226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997544318766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847762787981e-1 5.148350124143e-1 4.485900096341e-1 7.667484354961e-1 4.481792225889e-1 5.078799731804e-1 1.669676267150e-1 4.962516056306e-1 4.839962074363e-2 3.534798847008e-2 1.845496081797e-3 3.227288511000e-2 4.545016390264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996812900232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829455909867e-1 5.161537227184e-1 4.411273943453e-1 7.613922234890e-1 4.497162377590e-1 5.140515438647e-1 1.689499087719e-1 4.978789755409e-1 4.901067038358e-2 3.627575792103e-2 1.587699975901e-3 3.214759673820e-2 4.557557773697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991539509378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774041190487e-1 5.182565340749e-1 4.472104968550e-1 7.461552350901e-1 4.446958177552e-1 5.085990338298e-1 1.860576932711e-1 4.973868677620e-1 4.938740824914e-2 3.610379104464e-2 2.565092813298e-3 3.194405489939e-2 4.577336468433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011852355905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938715558056e-1 5.099373106804e-1 4.748951013892e-1 7.519810986871e-1 4.409935998088e-1 4.704418395061e-1 1.868547205699e-1 5.212390199487e-1 4.597448908810e-2 2.544869875108e-2 6.215144402780e-3 3.541257333247e-2 4.858720393437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000213899642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769820860974e-1 5.183153268010e-1 4.456708904809e-1 7.628278573397e-1 4.474849787886e-1 5.035652509182e-1 1.755113725259e-1 5.042078927050e-1 4.741961332660e-2 3.367520609302e-2 1.876252427678e-3 3.526652631329e-2 4.741064582498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993308612332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809687761894e-1 5.178222241762e-1 4.489306347177e-1 7.487916435658e-1 4.451086436369e-1 4.999542025928e-1 1.815327947099e-1 5.066650259475e-1 4.707660201574e-2 3.273421732395e-2 3.569055117188e-3 3.300052041073e-2 4.715427192847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016080614414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008435778505e-1 5.045008895381e-1 4.910966882796e-1 7.487753700238e-1 4.470330564838e-1 4.548013714742e-1 1.931210471983e-1 5.148165580888e-1 4.537865727691e-2 2.530563357490e-2 7.961895418641e-3 3.478844491528e-2 4.765742429118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990707270131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754269897193e-1 5.195266638032e-1 4.415188366878e-1 7.488950245156e-1 4.404712740831e-1 5.104190143426e-1 1.822662227245e-1 5.059544409847e-1 4.800582898373e-2 3.627197054126e-2 2.894579759933e-3 3.274134840350e-2 4.631507558176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992903226741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766940130177e-1 5.205415227889e-1 4.425863459338e-1 7.502857635118e-1 4.431619476429e-1 5.053283943637e-1 1.785941227780e-1 5.114689563793e-1 4.753484726344e-2 3.256978222997e-2 2.444893659544e-3 3.372068404519e-2 4.797195312718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997028588768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761127886626e-1 5.199215686273e-1 4.508580767505e-1 7.526471661178e-1 4.416888684383e-1 5.000056226849e-1 1.776471741289e-1 5.103974272550e-1 4.718003414590e-2 3.241721094049e-2 2.453396314355e-3 3.806820246922e-2 4.763105223245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026189133446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038110930199e-1 5.006216011779e-1 4.756191157593e-1 7.803308204469e-1 4.527664383523e-1 4.668541981823e-1 1.763649420645e-1 5.081280055439e-1 4.558048491787e-2 2.669526650218e-2 5.933439316563e-3 3.522867129838e-2 4.825505686419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993777658792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768043936923e-1 5.191066021624e-1 4.389343717591e-1 7.549748061444e-1 4.432979971106e-1 5.103633371387e-1 1.778363638939e-1 5.092699132506e-1 4.681921084722e-2 3.453132788990e-2 1.720961802289e-3 3.249674188801e-2 4.762163121237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995927337817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768869027727e-1 5.182093093793e-1 4.409288942867e-1 7.607670096933e-1 4.421167503441e-1 5.078995020692e-1 1.780653726082e-1 5.084898273601e-1 4.763808854299e-2 3.317587899768e-2 2.129703044763e-3 3.247461810987e-2 4.714548060759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001245571822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812677298782e-1 5.167755712829e-1 4.525386310345e-1 7.519963598135e-1 4.433903261515e-1 5.025915137684e-1 1.762389503078e-1 5.075530359271e-1 4.817519099535e-2 3.395209320899e-2 2.557530284091e-3 3.734496989306e-2 4.686366927615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023441029305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021815074805e-1 5.041341156980e-1 4.808160532878e-1 7.618162518650e-1 4.535762566283e-1 4.639104356600e-1 1.845686113513e-1 5.116271290110e-1 4.521198880160e-2 2.549875674427e-2 6.638513651496e-3 3.514858185361e-2 4.831282727224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994730725100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790927984369e-1 5.187468176550e-1 4.480242641857e-1 7.512538422948e-1 4.452331832641e-1 5.071696825725e-1 1.764750888239e-1 5.034225499070e-1 4.842812884946e-2 3.523726657370e-2 2.717143230551e-3 3.251436713520e-2 4.641559217111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993446793615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771737350533e-1 5.192913353601e-1 4.412697784286e-1 7.562052787178e-1 4.412018224425e-1 5.078708904851e-1 1.747169264632e-1 5.127792239991e-1 4.692845600461e-2 3.301784466401e-2 1.856624795086e-3 3.298602576278e-2 4.814885143911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993014200549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749935039049e-1 5.206844508860e-1 4.434269234200e-1 7.504433199869e-1 4.424615602424e-1 5.051817468410e-1 1.802381724475e-1 5.103216751568e-1 4.774839607778e-2 3.340006243055e-2 2.895067010528e-3 3.394253328171e-2 4.727678886341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994913318353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758530730558e-1 5.183938407522e-1 4.513954288533e-1 7.491826409574e-1 4.439321205929e-1 5.018827138379e-1 1.871960617490e-1 5.001308238297e-1 4.879589894132e-2 3.603794715006e-2 3.689451727189e-3 3.296565275501e-2 4.545766415099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009291012139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896160437812e-1 5.116253816775e-1 4.650737904325e-1 7.618039913172e-1 4.409017592130e-1 4.751825117871e-1 1.820759024256e-1 5.216560677044e-1 4.604362814585e-2 2.615243961374e-2 5.480771796740e-3 3.487920173966e-2 4.879952250486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997481601320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764681433493e-1 5.190237895905e-1 4.445680611244e-1 7.522806121530e-1 4.469021912759e-1 5.092989287904e-1 1.792932966268e-1 5.040776106234e-1 4.815299887631e-2 3.419415440309e-2 2.638931514631e-3 3.409732444195e-2 4.648555854999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995630234108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784635607122e-1 5.187737232558e-1 4.430493318901e-1 7.608582755219e-1 4.460116871847e-1 5.105703586901e-1 1.721829932909e-1 5.026224047646e-1 4.850930621701e-2 3.421734220609e-2 1.774742494863e-3 3.216057964381e-2 4.643592823562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001965849121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759096113734e-1 5.197557834598e-1 4.495908829915e-1 7.620472164393e-1 4.471329723099e-1 4.959798455548e-1 1.787555502185e-1 5.054529261335e-1 4.645975738723e-2 3.619514258655e-2 2.503462606521e-3 3.399418249731e-2 4.818851556250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001955080391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824108487753e-1 5.159439849814e-1 4.466579351667e-1 7.597888732775e-1 4.510632984761e-1 4.986334173769e-1 1.747249779682e-1 5.057316321858e-1 4.651911644569e-2 3.383470994802e-2 2.371334858402e-3 3.634216607686e-2 4.793278485424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995106249771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730305738909e-1 5.209878632949e-1 4.420817602038e-1 7.486428409512e-1 4.369765190775e-1 5.116196345638e-1 1.829181549810e-1 5.104131464877e-1 4.861756917461e-2 3.447302711229e-2 2.361398587244e-3 3.615141770193e-2 4.683234374425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012424314172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933629531359e-1 5.103356296699e-1 4.376919061342e-1 7.521827198471e-1 4.714186535889e-1 5.151116063229e-1 1.882576605265e-1 4.819482101678e-1 4.802370071193e-2 3.431456067444e-2 5.914836649359e-3 2.683149190202e-2 4.703038484130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980736927851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847525656233e-1 5.903569103398e-1 3.794264649839e-1 5.737195359658e-1 3.944507364436e-1 5.567709656069e-1 2.971707195739e-1 5.217089712955e-1 5.048071577209e-2 6.162190826187e-2 6.493294795338e-2 5.269856046104e-2 5.264592557007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015649920621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874083758686e-1 5.131675781831e-1 4.702837701848e-1 7.608210894609e-1 4.439749104362e-1 4.752159333439e-1 1.824276052751e-1 5.173486661906e-1 4.619319453627e-2 2.570953671864e-2 5.213398308968e-3 3.902089744295e-2 4.886496467114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016066396931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915978530683e-1 5.114751062699e-1 4.732172050181e-1 7.618468484439e-1 4.346780607124e-1 4.737500277148e-1 1.789113692568e-1 5.253518261757e-1 4.649618386319e-2 2.613592081471e-2 4.728492097893e-3 3.887739432771e-2 4.900010916790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979273606519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858260268506e-1 5.890609120956e-1 3.870539197104e-1 5.854630046130e-1 3.802794168807e-1 5.483623427579e-1 2.942911109126e-1 5.269307515770e-1 5.147960924690e-2 5.931775283569e-2 6.068497088127e-2 5.640670039331e-2 5.411708776375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013892291509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930084919247e-1 5.092860159659e-1 4.386439546082e-1 7.571667694272e-1 4.648417685338e-1 5.139956365933e-1 1.879577619073e-1 4.876961609780e-1 4.757477267744e-2 3.340074688385e-2 5.377499536830e-3 2.764324462985e-2 4.729946784311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009271085900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883024927317e-1 5.106169199113e-1 4.535478693498e-1 7.576113351376e-1 4.397422230782e-1 5.084242329463e-1 1.856623797849e-1 5.019781659661e-1 4.915635979689e-2 3.242080404528e-2 5.505621816905e-3 2.962814384989e-2 4.667453748552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996723723346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751017725963e-1 5.203960836063e-1 4.341414637702e-1 7.546331725697e-1 4.547460202099e-1 5.103289826455e-1 1.765915622068e-1 5.055568552093e-1 4.644600372115e-2 3.429818053639e-2 2.245089206385e-3 3.352009430523e-2 4.871844276274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996068696799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737944928017e-1 5.200244374379e-1 4.346615880418e-1 7.562235039313e-1 4.542722150845e-1 5.096087455798e-1 1.776398194653e-1 5.053411166192e-1 4.599493289601e-2 3.409145590931e-2 2.555904877082e-3 3.309118371018e-2 4.876930044469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015748353181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954033101384e-1 5.093830867183e-1 4.612819455467e-1 7.560793025290e-1 4.475874036487e-1 5.111531242266e-1 1.814313351409e-1 4.897829840118e-1 5.028117249950e-2 3.454978147041e-2 4.544321078843e-3 2.843549054525e-2 4.583509562656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037392649965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047771548394e-1 5.093690932570e-1 4.721459164190e-1 7.652610569390e-1 4.992025110599e-1 4.982954177073e-1 1.748138389309e-1 4.521707406129e-1 4.953255845212e-2 3.046764013749e-2 1.089174908555e-2 2.464672660446e-2 4.581824592009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976742421085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893977339595e-1 5.894950616141e-1 3.874543946104e-1 5.697252458896e-1 3.981843616666e-1 5.211028576298e-1 2.859044938491e-1 5.571564968843e-1 5.321595909730e-2 5.102642902844e-2 6.271926080050e-2 6.218811850350e-2 4.917200755213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997225917483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971825975658e-1 5.844574002008e-1 3.960531800870e-1 5.838975455159e-1 4.014433864760e-1 5.080994352106e-1 2.953689539795e-1 5.452648473467e-1 5.672666104088e-2 5.828242036489e-2 5.966246107090e-2 6.247406009920e-2 4.831296852460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024938198990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012188964525e-1 5.071898619873e-1 4.670699111593e-1 7.532660584790e-1 4.634466181793e-1 5.004079150566e-1 1.836075451751e-1 4.840973931627e-1 4.928051457854e-2 3.352890289002e-2 5.290292489020e-3 2.963179455954e-2 4.690249482085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986395155309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014619756728e-1 5.805274497517e-1 3.993439443359e-1 5.980125993181e-1 3.806481006603e-1 5.365732154664e-1 2.917016275343e-1 5.207026924327e-1 5.243762552513e-2 5.624602831056e-2 5.541252046591e-2 5.892523443167e-2 5.440214140363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976150621547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875182310690e-1 5.902256446081e-1 3.862004823879e-1 5.511934358138e-1 4.086317893490e-1 5.451588951953e-1 3.039218906807e-1 5.180882914959e-1 4.693620428105e-2 6.342217494161e-2 6.932908999120e-2 5.199108360805e-2 5.353340812538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021714619876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037437239567e-1 5.033504037535e-1 4.702825728398e-1 7.637309620311e-1 4.547747002651e-1 4.731915664839e-1 1.827380023284e-1 5.074379598845e-1 4.595533073836e-2 2.596838988630e-2 6.044752803574e-3 3.554977358438e-2 4.894648132019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993050599738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788646921349e-1 5.175521321246e-1 4.568907401961e-1 7.550396507955e-1 4.411736963583e-1 4.938786888832e-1 1.795801295150e-1 5.053278916180e-1 4.766317936647e-2 3.101371258248e-2 3.480462743349e-3 3.615188479933e-2 4.643373862104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975867383903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903432913067e-1 5.897742857546e-1 3.824492264752e-1 5.709330789200e-1 4.157955296455e-1 5.499726252761e-1 2.847021334320e-1 5.153499045282e-1 4.746557933698e-2 6.078936745960e-2 6.443856602491e-2 5.014320877254e-2 5.371058697046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000089615197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026405398525e-1 5.795988593559e-1 3.971133717230e-1 5.968139595716e-1 3.949237451761e-1 5.363008727893e-1 2.949558289431e-1 5.134459594438e-1 5.186714993676e-2 5.904676710692e-2 6.027930674557e-2 5.862559052198e-2 5.447766403092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019230693820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983346699668e-1 5.054485221801e-1 4.928907833825e-1 7.517441164782e-1 4.488492113210e-1 4.525307634708e-1 1.934890252759e-1 5.151754775062e-1 4.515652963996e-2 2.430178424472e-2 7.889749044572e-3 3.571994752799e-2 4.770011378165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995545924238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827319281573e-1 5.169883583573e-1 4.482476829075e-1 7.536059614967e-1 4.490437274811e-1 4.982526393761e-1 1.782888146608e-1 5.049478367956e-1 4.695698645312e-2 3.212785500921e-2 3.237862246668e-3 3.382937185549e-2 4.728689944135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975310850044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849248991633e-1 5.909099023361e-1 3.925428886383e-1 5.683313096096e-1 3.908417122105e-1 5.459007141505e-1 2.953050573841e-1 5.272686710843e-1 4.876582411879e-2 5.886999888260e-2 6.520043578196e-2 5.371917734406e-2 5.273025934002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026640950874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029325850228e-1 5.078621941407e-1 4.378110837256e-1 7.622134326323e-1 5.040416823102e-1 5.170717344659e-1 1.800676000626e-1 4.543211545613e-1 4.884528234449e-2 3.165379472444e-2 1.008802324735e-2 2.368077408697e-2 4.605160954923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994780333504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774292772867e-1 5.176780862442e-1 4.550779125265e-1 7.446634293692e-1 4.383842292268e-1 5.051328661590e-1 1.888233287186e-1 5.009640222415e-1 4.951006621167e-2 3.557431119866e-2 3.547030204945e-3 3.270032430446e-2 4.529544981171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990221080228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780903464106e-1 5.194781702360e-1 4.478556489531e-1 7.535221734199e-1 4.463179960640e-1 5.025170570377e-1 1.760334500556e-1 5.029683106824e-1 4.764702390823e-2 3.307159763143e-2 2.966280540170e-3 3.313536388672e-2 4.661766140203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034315548389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115491995994e-1 5.019026068994e-1 4.599027434093e-1 7.532408313101e-1 4.815465235569e-1 5.047656784642e-1 1.916003276413e-1 4.688612194095e-1 4.894068793431e-2 2.939774685051e-2 1.081695161097e-2 2.610773322088e-2 4.568329848198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988829391696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.818271471676e-1 5.890756150803e-1 3.917049298288e-1 5.762843950130e-1 3.897473206887e-1 5.390609541696e-1 3.084343737915e-1 5.208247007714e-1 5.027755597194e-2 6.328409613531e-2 6.232699029545e-2 5.946733891537e-2 5.651397386693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021813846613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035155382719e-1 5.041252085946e-1 4.772865611033e-1 7.531075243041e-1 4.557291154866e-1 4.660874192787e-1 1.897062283479e-1 5.100539219791e-1 4.547640756610e-2 2.554219483895e-2 6.683873944556e-3 3.577275471030e-2 4.872709818666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019636182070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960077341159e-1 5.068957925150e-1 4.660807971694e-1 7.552015676946e-1 4.542224578467e-1 4.927274157567e-1 1.937504293709e-1 4.920860459951e-1 4.808863845373e-2 3.080665069682e-2 6.805673964466e-3 3.102383588317e-2 4.593914260786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013438766582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913162736282e-1 5.090968996888e-1 4.606760499841e-1 7.614449180618e-1 4.479671204226e-1 4.941036212821e-1 1.901293477849e-1 4.953598074648e-1 4.812915528146e-2 3.121408665915e-2 6.585525401005e-3 3.103627840534e-2 4.637968251727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989112148370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940555716383e-1 5.829652999631e-1 3.895167345953e-1 5.836359921159e-1 3.969590834245e-1 4.921950926987e-1 2.968908867246e-1 5.660133785688e-1 5.387831519523e-2 5.113744659315e-2 6.492368267149e-2 6.539139243287e-2 5.154927174851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991123628786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027784113671e-1 5.797427953880e-1 3.974960457938e-1 5.914501620018e-1 4.045806770909e-1 4.814652377687e-1 2.960540827902e-1 5.537908783621e-1 5.498884539133e-2 5.257511684654e-2 6.237261564062e-2 6.345790567480e-2 5.037085467055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006527651292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923602295852e-1 5.104510387591e-1 4.553026543781e-1 7.506828855815e-1 4.418669764088e-1 5.004501110791e-1 1.928165208828e-1 4.979835444294e-1 4.873954216125e-2 3.255019389983e-2 6.119975754027e-3 3.085039675682e-2 4.635358161622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017871021796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867547139356e-1 5.131446860568e-1 4.656750340696e-1 7.625075374533e-1 4.422402697773e-1 4.821688936167e-1 1.825156164213e-1 5.201505784461e-1 4.675184157124e-2 2.625805192219e-2 4.852391014270e-3 3.592690254149e-2 4.892450496999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996973872564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749976362772e-1 5.208819382270e-1 4.341860405458e-1 7.531892473040e-1 4.456552588682e-1 5.100842294972e-1 1.804802365731e-1 5.097231236774e-1 4.707059056104e-2 3.382314723981e-2 2.482804506313e-3 3.583439538513e-2 4.856522390216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995494730343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758823892547e-1 5.206513003839e-1 4.469988031755e-1 7.494428996453e-1 4.445999996952e-1 4.998612646948e-1 1.817872775950e-1 5.088756229827e-1 4.663926712329e-2 3.376574871578e-2 3.532165516573e-3 3.492503096581e-2 4.853296059405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016323982638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933168507086e-1 5.096656419408e-1 4.663289934165e-1 7.610178710344e-1 4.424923273529e-1 4.801419354601e-1 1.811857626390e-1 5.199154016916e-1 4.617505518988e-2 2.668181893017e-2 4.744612289403e-3 3.562357308460e-2 4.903413889966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994910114446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721595478892e-1 5.223714250590e-1 4.438244648263e-1 7.489452066926e-1 4.410379883558e-1 5.126635824054e-1 1.796412702356e-1 5.083604206629e-1 4.864586129984e-2 3.456489377216e-2 2.269908223513e-3 3.357945640034e-2 4.684608862386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991554697324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763458225311e-1 5.200047171927e-1 4.467990873302e-1 7.523130516526e-1 4.342718068204e-1 5.020558364868e-1 1.777528519372e-1 5.170704638625e-1 4.745264683088e-2 3.303670770931e-2 2.390725119598e-3 3.439958151950e-2 4.766139833093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997001666616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798101597663e-1 5.173187703429e-1 4.466645926378e-1 7.634329209442e-1 4.443507464238e-1 5.027873787930e-1 1.726143507949e-1 5.059731860484e-1 4.710502701877e-2 3.303437924592e-2 1.811540928511e-3 3.475898211379e-2 4.733963155770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996882316395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830223254478e-1 5.163594691664e-1 4.450223383842e-1 7.629358859375e-1 4.446961330767e-1 5.059329709280e-1 1.704657388877e-1 5.057143475149e-1 4.694129517094e-2 3.272671584009e-2 1.794731030284e-3 3.388769322519e-2 4.738267178536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020836936906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951248000650e-1 5.085135687113e-1 4.666602277255e-1 7.612189452004e-1 4.458820059005e-1 5.038622540067e-1 1.808075981034e-1 4.933213079028e-1 5.009735331709e-2 3.512661368628e-2 4.939355384032e-3 2.908394594974e-2 4.619896095370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993394555303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745050925756e-1 5.200120648311e-1 4.376073986765e-1 7.539561506319e-1 4.533343001606e-1 5.107267123872e-1 1.806850816413e-1 4.976737557834e-1 4.744899977845e-2 3.563851550398e-2 2.907722160832e-3 3.177605881278e-2 4.712270235912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017536538394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952305494976e-1 5.075899482301e-1 4.572369206701e-1 7.464795933373e-1 4.779065952777e-1 5.043946427339e-1 1.949129640791e-1 4.716674444334e-1 4.742371140037e-2 3.205829024464e-2 7.726542269783e-3 2.861548098403e-2 4.629385523576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997693897688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.050328248809e-1 5.776252496529e-1 4.036306363973e-1 5.980838570667e-1 3.925958248430e-1 5.040826956210e-1 2.936516172059e-1 5.432929233247e-1 5.742163052980e-2 6.025727358325e-2 5.672150170018e-2 5.629192003178e-2 4.900594285073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019724100591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898428748021e-1 5.139299627005e-1 4.703128577728e-1 7.556516195918e-1 4.703207474470e-1 4.945475859011e-1 1.856186942373e-1 4.767911870991e-1 4.845463865150e-2 3.345134489563e-2 7.173322239698e-3 2.715463400326e-2 4.647463124870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974162011209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895620368561e-1 5.903115278255e-1 4.171127365201e-1 5.552261263996e-1 3.856468435919e-1 5.053167802508e-1 2.945149855840e-1 5.592291211585e-1 5.158490494528e-2 4.744388512878e-2 6.755906201070e-2 6.378528946526e-2 4.686871147261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995329769769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964936973992e-1 5.833079101480e-1 3.901488603068e-1 6.016903921661e-1 3.881393291517e-1 5.156170159564e-1 2.917905227725e-1 5.453698181344e-1 5.904203569782e-2 6.294319210150e-2 5.558023663277e-2 5.545274050809e-2 4.975401879356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018556192238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948476451153e-1 5.075910011913e-1 4.534480720770e-1 7.529562201931e-1 4.819975318947e-1 5.085681391635e-1 1.908852924402e-1 4.671392500442e-1 4.772346377743e-2 3.303128610483e-2 7.331784815759e-3 2.740984735076e-2 4.562665807020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993427879857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805447357181e-1 5.173905857997e-1 4.485761203727e-1 7.584704207868e-1 4.396470004508e-1 5.029357762561e-1 1.738422370618e-1 5.106358892229e-1 4.741175348638e-2 3.181838985704e-2 2.102668171853e-3 3.264832817962e-2 4.740397449360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991381675218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754160392113e-1 5.200130894945e-1 4.364030537845e-1 7.466724783521e-1 4.467911602025e-1 5.101093500899e-1 1.842225206462e-1 5.071003591703e-1 4.629638672386e-2 3.311847858668e-2 2.823639874017e-3 3.368754521216e-2 4.872757387054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994739436941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795393162134e-1 5.189154171274e-1 4.409980493329e-1 7.496337062138e-1 4.519530428999e-1 5.049237961178e-1 1.801781130146e-1 5.041985144582e-1 4.570772067219e-2 3.310055256789e-2 3.318377431882e-3 3.352000490140e-2 4.875282598967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993936603049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775492882689e-1 5.187740935287e-1 4.497798302868e-1 7.540969699871e-1 4.366166022545e-1 5.074060997442e-1 1.776357372407e-1 5.072809706360e-1 4.835552677495e-2 3.335362210063e-2 2.750015437456e-3 3.357081040775e-2 4.676703638116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994893468580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833088095956e-1 5.161192606774e-1 4.474648051658e-1 7.617397329092e-1 4.477607138535e-1 4.996310637700e-1 1.712347097855e-1 5.062947422685e-1 4.639802505539e-2 3.241072136792e-2 2.066430434801e-3 3.255739885603e-2 4.790705484011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995357649045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829569841403e-1 5.166184318316e-1 4.463357260868e-1 7.607387376386e-1 4.463647772747e-1 5.058681252202e-1 1.717642018688e-1 5.040721666440e-1 4.718459508618e-2 3.206265410963e-2 1.829987680813e-3 3.226887668441e-2 4.729238477883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994587196823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792717593066e-1 5.177643085014e-1 4.483088033142e-1 7.542555052561e-1 4.459625124172e-1 5.030035863767e-1 1.797449659896e-1 5.026851171341e-1 4.785754921568e-2 3.247230518191e-2 3.082348560761e-3 3.357420764126e-2 4.660422792702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019023059712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969773882518e-1 5.076888897662e-1 4.783548343150e-1 7.463206473366e-1 4.475105907433e-1 4.693135001184e-1 1.920411882105e-1 5.175546696979e-1 4.586297532052e-2 2.518035479107e-2 6.961898637361e-3 3.677555986961e-2 4.848056265386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996361665540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781223156142e-1 5.188712321920e-1 4.444304463095e-1 7.558640753978e-1 4.482135140896e-1 5.056903337315e-1 1.774340717751e-1 5.033722712037e-1 4.793995741908e-2 3.330731639999e-2 2.441342154642e-3 3.383425777506e-2 4.684053147805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995673028834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803721944564e-1 5.171906748274e-1 4.509489924409e-1 7.575038576516e-1 4.413250413131e-1 5.024697259009e-1 1.771162283643e-1 5.047048794220e-1 4.801112681560e-2 3.368161881424e-2 2.735987912621e-3 3.301249795189e-2 4.660020296305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018353004892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976670491875e-1 5.075563621869e-1 4.495619714227e-1 7.575041705203e-1 4.747923256041e-1 5.031272889392e-1 1.852018795787e-1 4.807521609050e-1 4.756220732447e-2 3.291149459060e-2 5.692377127452e-3 2.890662175801e-2 4.711709574735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988691003374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944191590480e-1 5.872183511292e-1 3.842822623041e-1 5.903963655539e-1 4.007435667802e-1 5.449866788867e-1 2.875267761224e-1 5.164353706285e-1 5.012137158345e-2 6.188796969630e-2 5.779330333595e-2 5.760544911011e-2 5.527437919524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995359544648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733395067695e-1 5.209378424950e-1 4.485364326167e-1 7.568447191096e-1 4.393020226927e-1 5.000877329558e-1 1.805078719215e-1 5.091259513276e-1 4.760733157798e-2 3.420343342528e-2 2.104426673874e-3 3.534676886191e-2 4.741550422100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008507612642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893830200843e-1 5.127989772891e-1 4.729574239364e-1 7.575313157578e-1 4.455388871459e-1 4.679902977427e-1 1.826596744396e-1 5.184215463441e-1 4.566331962201e-2 2.523750454342e-2 6.037219922879e-3 3.535933878966e-2 4.892908702431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972823926895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952283490570e-1 5.876472524170e-1 4.002510416564e-1 5.722167823515e-1 3.867300384707e-1 5.423579196547e-1 2.824144696863e-1 5.290729045463e-1 4.955701305221e-2 5.626678920425e-2 6.356064904218e-2 5.622441332267e-2 5.129630443362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037256061917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153619579383e-1 4.989102323849e-1 4.779718713184e-1 7.696391865709e-1 4.708922408966e-1 4.685669962410e-1 1.804102126193e-1 4.948615683987e-1 4.676399233594e-2 2.646037708364e-2 9.600325463346e-3 2.984959983608e-2 4.796750083011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024061887720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935574443368e-1 5.102650894561e-1 4.492891400481e-1 7.690581527493e-1 4.756051445280e-1 5.000634809746e-1 1.763601361768e-1 4.845762339174e-1 4.698537112945e-2 3.650050649621e-2 5.494910484418e-3 2.825289163737e-2 4.805338578591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005183556055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790269249430e-1 5.159763251051e-1 4.436382868143e-1 7.688189727180e-1 4.521896209011e-1 5.024758716789e-1 1.753065474456e-1 5.009212736771e-1 4.655496739480e-2 3.471098035541e-2 1.837823700614e-3 3.591167446343e-2 4.781428685723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000202231958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761637799325e-1 5.180825113350e-1 4.452861106528e-1 7.527456204256e-1 4.492254191954e-1 4.998866841619e-1 1.847537881368e-1 5.056121891596e-1 4.688707979322e-2 3.488564251938e-2 2.800382733444e-3 3.612607224304e-2 4.774695166947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992775535825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744396992274e-1 5.212751053465e-1 4.426396667341e-1 7.468854657297e-1 4.383938238867e-1 5.133265497627e-1 1.819569138526e-1 5.067100475900e-1 4.922055284002e-2 3.391661827932e-2 2.370468239132e-3 3.505651343829e-2 4.658411089845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980789340658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944000724127e-1 5.837473315295e-1 3.878322429305e-1 5.910102258206e-1 3.943127989755e-1 5.466674227544e-1 2.864682642383e-1 5.184747707409e-1 5.029230412328e-2 5.964284551935e-2 5.951607352991e-2 5.500051075073e-2 5.342447733174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991851555696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898014571878e-1 5.859092785069e-1 3.878256158335e-1 5.801377756037e-1 3.930467441188e-1 5.478604841103e-1 2.983599564567e-1 5.209229135178e-1 5.086661863921e-2 6.201956468826e-2 6.475166944088e-2 5.704924124161e-2 5.330023635069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012695144216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913752380777e-1 5.118987545230e-1 4.689817328922e-1 7.602112992158e-1 4.412614303184e-1 4.739565994767e-1 1.813832200377e-1 5.224805652187e-1 4.655390263008e-2 2.542651585083e-2 5.213995372550e-3 3.518491027348e-2 4.876698032929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996669652834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771777856019e-1 5.187587816534e-1 4.438883562672e-1 7.546573858811e-1 4.462044472047e-1 5.080039134200e-1 1.785375680322e-1 5.050157963902e-1 4.800749189167e-2 3.353606366459e-2 2.374082354839e-3 3.379622302697e-2 4.671175744540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998125315666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795049647595e-1 5.182192358808e-1 4.436982749031e-1 7.589429490855e-1 4.438062631184e-1 5.064368460483e-1 1.751296808229e-1 5.087047771385e-1 4.716562885922e-2 3.291339839950e-2 1.810081035117e-3 3.365824224719e-2 4.813497336777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013348265333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908026160986e-1 5.104066703136e-1 4.418587459815e-1 7.565643046492e-1 4.717873562062e-1 5.130071564325e-1 1.848268678178e-1 4.825517505604e-1 4.782973291097e-2 3.358739690748e-2 5.262469999549e-3 2.779978371387e-2 4.706341374091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994081616979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785350075287e-1 5.191439256876e-1 4.473486053343e-1 7.557794430802e-1 4.427658867011e-1 5.092064946976e-1 1.747530826517e-1 5.023116002046e-1 4.867018312396e-2 3.383498257891e-2 2.384613455200e-3 3.308490024897e-2 4.626289168660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993837634581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783606650777e-1 5.192185663416e-1 4.388292452598e-1 7.508013044917e-1 4.493541690401e-1 5.076819546366e-1 1.793865207871e-1 5.060537046533e-1 4.610250043984e-2 3.358237797165e-2 2.837082692652e-3 3.286109730899e-2 4.876844588019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982657066344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935151080151e-1 5.845346246764e-1 4.183941942900e-1 5.674849750671e-1 3.908660966550e-1 4.982028742056e-1 2.941984554146e-1 5.556746963814e-1 5.250429540773e-2 4.849940276700e-2 6.809503329761e-2 6.366788213708e-2 4.701942802894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016329642181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953492386491e-1 5.097838486315e-1 4.620974336745e-1 7.539741490186e-1 4.641065507342e-1 5.010731665819e-1 1.851380972708e-1 4.835557113691e-1 4.755739285017e-2 3.225357688575e-2 6.536533043688e-3 2.820358419280e-2 4.670035927876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997488600557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771376159993e-1 5.188378228983e-1 4.423346068815e-1 7.594675508046e-1 4.430415127265e-1 5.088512316546e-1 1.749850255870e-1 5.087400231595e-1 4.764665663556e-2 3.475428817329e-2 1.636798648293e-3 3.252428887468e-2 4.753117851390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001896412215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806177613786e-1 5.160691094322e-1 4.478200371971e-1 7.650699782728e-1 4.432030622232e-1 5.059693257569e-1 1.744072742940e-1 5.039372399145e-1 4.827075813524e-2 3.555505325353e-2 1.834796640851e-3 3.276815113694e-2 4.637386457902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994885050125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754372712104e-1 5.196193074395e-1 4.379433542681e-1 7.535228287229e-1 4.487658311958e-1 5.128278848394e-1 1.788693036103e-1 5.016394747073e-1 4.766049344190e-2 3.605956027976e-2 2.426461082469e-3 3.281660634395e-2 4.729667298324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019331821817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983838564136e-1 5.058918657219e-1 4.661631286751e-1 7.678194094384e-1 4.531533929893e-1 5.009529462340e-1 1.785504294401e-1 4.857378507371e-1 4.930051494428e-2 3.331912152670e-2 5.657339908129e-3 2.898550065176e-2 4.541646513680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002442743724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832466714007e-1 5.157093484695e-1 4.512964445679e-1 7.626572058768e-1 4.416673452079e-1 5.070076810374e-1 1.722620492170e-1 5.025703251694e-1 4.923443474429e-2 3.651877364800e-2 1.873173527774e-3 3.289962941022e-2 4.549966144725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999727518556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765522027198e-1 5.190048573116e-1 4.443204988197e-1 7.624210118825e-1 4.501266225213e-1 5.042740339029e-1 1.732732233285e-1 5.050318297254e-1 4.720611475389e-2 3.571201962025e-2 1.734063313304e-3 3.241461185439e-2 4.765642880240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014063126295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914039296759e-1 5.111174992206e-1 4.425362405639e-1 7.474733106436e-1 4.765113081919e-1 5.129865696763e-1 1.886964807105e-1 4.809553447330e-1 4.775974012118e-2 3.384131885027e-2 6.389095980937e-3 2.745079904006e-2 4.694148888738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997749711178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806319163629e-1 5.169281705660e-1 4.393626509796e-1 7.602391768190e-1 4.427372886102e-1 5.086551686203e-1 1.751205259059e-1 5.100398041274e-1 4.688911126786e-2 3.327856365678e-2 1.782981892014e-3 3.375280081392e-2 4.833155155614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996016575939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802658088850e-1 5.178503674875e-1 4.424750693448e-1 7.586252108683e-1 4.458593533919e-1 5.066735263909e-1 1.724727847006e-1 5.082011405849e-1 4.709862105594e-2 3.348588792213e-2 1.740952052916e-3 3.344516277258e-2 4.782269048158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998180715581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793747448764e-1 5.175579479694e-1 4.425457872213e-1 7.585913542751e-1 4.414489059556e-1 5.081706216443e-1 1.770245788239e-1 5.094936165760e-1 4.782393882823e-2 3.287890046519e-2 2.058631413362e-3 3.407855072001e-2 4.713313681225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988887230838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917115127040e-1 5.845389373439e-1 4.069963770228e-1 5.842398600347e-1 3.916417824494e-1 5.344955735310e-1 2.956900795292e-1 5.182984705639e-1 5.100459574594e-2 5.846041073421e-2 6.002135720432e-2 5.899413811993e-2 5.279413585457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979769070434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856721231899e-1 5.883336272553e-1 3.820990896613e-1 5.772408171681e-1 3.970589847091e-1 5.515678017652e-1 2.939187411557e-1 5.229220375126e-1 4.860636473028e-2 6.256146184351e-2 6.416679178306e-2 5.204524342916e-2 5.357598623091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017875078101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938289023915e-1 5.081358505362e-1 4.610274241525e-1 7.635065482088e-1 4.487135988484e-1 4.818772293299e-1 1.820651653578e-1 5.173210861607e-1 4.677787852363e-2 2.660728497213e-2 4.804796138955e-3 3.437874884199e-2 4.883056463812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993668078770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724417054324e-1 5.210552893190e-1 4.454352709196e-1 7.502461964271e-1 4.340796443904e-1 5.088815591460e-1 1.807550019252e-1 5.134673522956e-1 4.875764762709e-2 3.450603935954e-2 2.229948751966e-3 3.474807227374e-2 4.706435090208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022571431265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977234867927e-1 5.081912201930e-1 4.618367357111e-1 7.638111678543e-1 4.541633506333e-1 4.816818587268e-1 1.760814731064e-1 5.144699710288e-1 4.629870495290e-2 2.693398531414e-2 3.354715724230e-3 3.747032123024e-2 5.055443999689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017322399544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965974713793e-1 5.082293485522e-1 4.413478272065e-1 7.638844763980e-1 4.704292023292e-1 5.137565414714e-1 1.786949974051e-1 4.815820386889e-1 4.914107456169e-2 3.388821711618e-2 4.063569427015e-3 2.872272075747e-2 4.698491425062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994770137718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744110523542e-1 5.207011347761e-1 4.483405261659e-1 7.532607109392e-1 4.368703420191e-1 5.074992672030e-1 1.791758052033e-1 5.095398958657e-1 4.838221340145e-2 3.419108733130e-2 2.333360107908e-3 3.362946273139e-2 4.643527961972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998467348541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772268321804e-1 5.183714812806e-1 4.416722409745e-1 7.621522117323e-1 4.456215655042e-1 5.084102955250e-1 1.738811140496e-1 5.075163496939e-1 4.781920832254e-2 3.367975847193e-2 2.099543086289e-3 3.233764563848e-2 4.767910208135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990685394668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873021767001e-1 5.848886887908e-1 4.066611930911e-1 5.794926944712e-1 3.872445728259e-1 5.335949725622e-1 3.049692527381e-1 5.192768524199e-1 5.174981385412e-2 6.061104144263e-2 6.162226122300e-2 5.980093411394e-2 5.347094043479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015048095312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970224019808e-1 5.079960558254e-1 4.520869207672e-1 7.541820958648e-1 4.694482778332e-1 5.034426231719e-1 1.838394193141e-1 4.842817583187e-1 4.785788947626e-2 3.330533542481e-2 5.274102390982e-3 2.901779934617e-2 4.729341559808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989562760670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752875604993e-1 5.210077997946e-1 4.435943848596e-1 7.498752928895e-1 4.396014078866e-1 5.080523150199e-1 1.789598415741e-1 5.094547199393e-1 4.796717514059e-2 3.304802476757e-2 2.513883967196e-3 3.309741796722e-2 4.710293636485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992891678999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772972445953e-1 5.184150617241e-1 4.540057153352e-1 7.522640896427e-1 4.346314210912e-1 4.987572193435e-1 1.816128885118e-1 5.132098712116e-1 4.762911277369e-2 3.174386646457e-2 3.077539778205e-3 3.353936333345e-2 4.670828519358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018294940314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935403003049e-1 5.097938055416e-1 4.426256192893e-1 7.530416030515e-1 4.809169277120e-1 5.113295510099e-1 1.879645754947e-1 4.771938053207e-1 4.760149143663e-2 3.381849697943e-2 6.505207517586e-3 2.697816704514e-2 4.698538961057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980138176550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905478112960e-1 5.851470597918e-1 3.861482987210e-1 5.746496277759e-1 4.051373453665e-1 5.450969145270e-1 2.974012685846e-1 5.155052464290e-1 4.858268305187e-2 6.163570659827e-2 6.525889503098e-2 5.251113746813e-2 5.251618190890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016141698558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943130094028e-1 5.092514685948e-1 4.682108739669e-1 7.579580061256e-1 4.455906432231e-1 4.775515343492e-1 1.813136946211e-1 5.197346461611e-1 4.653974688634e-2 2.609708832878e-2 5.097744701936e-3 3.573516111060e-2 4.874808108549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997691766466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785041448177e-1 5.184859287596e-1 4.424548569423e-1 7.583535900535e-1 4.421908798145e-1 5.073055421803e-1 1.779970085860e-1 5.062396713064e-1 4.810268267811e-2 3.371976831146e-2 2.327877939868e-3 3.486102940600e-2 4.714878567007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995460110975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731632397480e-1 5.209516521533e-1 4.413781204703e-1 7.559352637727e-1 4.438384952382e-1 5.111898849298e-1 1.765581213817e-1 5.098150815958e-1 4.768813242951e-2 3.251688105423e-2 1.868052011505e-3 3.303296717836e-2 4.752421901152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997379334084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755484028182e-1 5.194018905288e-1 4.420125670711e-1 7.518923832955e-1 4.422266732655e-1 5.080556172128e-1 1.823027715762e-1 5.110434900818e-1 4.707752973017e-2 3.312368177720e-2 2.594942912609e-3 3.401542797052e-2 4.808395584367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000541903528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789336044996e-1 5.174625787733e-1 4.533811793234e-1 7.564318862544e-1 4.416799307222e-1 4.982784525453e-1 1.792892857929e-1 5.092101863660e-1 4.733364977862e-2 3.300821117002e-2 3.073476998332e-3 3.528541144503e-2 4.717404985935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017599531600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969963694733e-1 5.074402565994e-1 4.701203355699e-1 7.588455533508e-1 4.476954786844e-1 4.745654255315e-1 1.815715682805e-1 5.182778545045e-1 4.596926436898e-2 2.635836197175e-2 5.360417938471e-3 3.560683496287e-2 4.879181036346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994640548889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778213020125e-1 5.193354608626e-1 4.380382138007e-1 7.512714026964e-1 4.483208620425e-1 5.076768250453e-1 1.787694404156e-1 5.079888474811e-1 4.641057533900e-2 3.324411375896e-2 2.605250627441e-3 3.421907404568e-2 4.893918076114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994106050101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768338106838e-1 5.192550187837e-1 4.435713134209e-1 7.561707556893e-1 4.392676162433e-1 5.106066197802e-1 1.749668074359e-1 5.108102947586e-1 4.809930376988e-2 3.261165406667e-2 1.919439141098e-3 3.303790559263e-2 4.695551073461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998454055772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813496791520e-1 5.162162525924e-1 4.505882307149e-1 7.594991217695e-1 4.454248234065e-1 5.033272773568e-1 1.756613159503e-1 5.028641604604e-1 4.783703095135e-2 3.249162603859e-2 2.518507997802e-3 3.422661377930e-2 4.644941560217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996955780927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818449246644e-1 5.168505869400e-1 4.406248387398e-1 7.629515543152e-1 4.456472941816e-1 5.089800450174e-1 1.713400948610e-1 5.063694527652e-1 4.761372061670e-2 3.295471502641e-2 1.927940830621e-3 3.260666225811e-2 4.724395071057e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988789052658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199794637633e0 4.092882293132e-1 1.162390763454e0 1.136167714475e0 1.872367198671e0 1.490846510252e-1 7.840699559613e-2 -6.710846002508e-2 5.169047518330e-3 1.720155346320e-2 1.273663310206e-2 9.761023582522e-3 3.529064850097e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981409904305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195075897561e0 4.116621884813e-1 1.692460263352e0 1.133023816428e0 1.337587489708e0 -1.070094012842e-2 7.643865381306e-2 9.797706171399e-2 3.983283232329e-3 1.137180293729e-2 1.276663958551e-2 1.509152312947e-2 4.672224491972e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968076599441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177703952644e0 4.214504086965e-1 1.689267816150e0 1.127201425775e0 1.323561318856e0 -5.872340033207e-3 8.021683905744e-2 1.059187004013e-1 4.003159949984e-3 1.158398689636e-2 1.311150727283e-2 1.535740382350e-2 4.572419949713e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001272380338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221725586856e0 3.969225203529e-1 1.181042772163e0 1.139993515563e0 1.872598243220e0 1.365346285205e-1 7.491749180877e-2 -7.003643264288e-2 5.338245165776e-3 1.692513790127e-2 1.224818969432e-2 9.534810086015e-3 3.527671649933e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002796994354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240328089898e0 3.869445238992e-1 1.699174382478e0 1.134189850690e0 1.358722101426e0 -1.806472443962e-2 7.318694659307e-2 8.192152278590e-2 3.932135269818e-3 1.094504363132e-2 1.229200449407e-2 1.453622789966e-2 4.688889728439e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978209306855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190851341828e0 4.132471166322e-1 1.688366940764e0 1.127389391332e0 1.333832637388e0 -6.548173325682e-3 7.955844832109e-2 1.027038480202e-1 4.262507494862e-3 1.138263614263e-2 1.324091417031e-2 1.503705239792e-2 4.884645688651e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989934496685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221248704416e0 3.982160995933e-1 1.167157184175e0 1.136706392291e0 1.866586357204e0 1.420251032442e-1 7.634568859546e-2 -6.551113998086e-2 4.907595540808e-3 1.678347347701e-2 1.258972626342e-2 9.225898887781e-3 3.653412977932e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993050832563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218751818451e0 4.005245418223e-1 1.652694625159e0 1.126095286915e0 1.395465039450e0 -2.860773445498e-3 7.699641542177e-2 7.699407836040e-2 3.828967275453e-3 1.155419730327e-2 1.252182100531e-2 1.548858571185e-2 4.996229133964e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962210920113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179920264558e0 4.209604434914e-1 1.149204061810e0 1.108547507553e0 1.842122055007e0 1.754989440458e-1 8.444208611202e-2 -4.896864008775e-2 5.267299938032e-3 1.717404350037e-2 1.450274385270e-2 9.481303903764e-3 4.058806428506e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988625428130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213302795129e0 4.031534235070e-1 1.666113899438e0 1.122000823417e0 1.377572960062e0 -5.083975874401e-3 8.013737224219e-2 8.284520296051e-2 4.003739057399e-3 1.150331768417e-2 1.245602661036e-2 1.570124810478e-2 4.918595792802e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970535391813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189752313329e0 4.163370803266e-1 1.673876795983e0 1.111586523805e0 1.358843716023e0 -2.508734653588e-3 8.172945263917e-2 9.271823125521e-2 3.833841039556e-3 1.163354632410e-2 1.270011402818e-2 1.542561191139e-2 4.606899802796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983408182003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201092781151e0 4.087252619064e-1 1.701518633775e0 1.113215523297e0 1.347693714184e0 -1.223713928304e-2 7.749693213719e-2 9.789705852944e-2 4.032860419861e-3 1.129081450040e-2 1.299991969457e-2 1.495046484793e-2 4.731356844242e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967478275324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185778229324e0 4.175388692254e-1 1.679852713308e0 1.110716948875e0 1.337677514090e0 -3.171593205257e-3 8.268636888310e-2 1.070997224312e-1 4.268872702241e-3 1.151883505495e-2 1.333488001440e-2 1.520121107702e-2 4.975703543648e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964681232926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182519185408e0 4.198385241109e-1 1.677096628260e0 1.107678169777e0 1.335307053844e0 1.432166779907e-4 8.399883452991e-2 1.087028409806e-1 4.131009789057e-3 1.154764296890e-2 1.352160799929e-2 1.526620910994e-2 4.930309469943e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003232685967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241229343778e0 3.871240177208e-1 1.697695323606e0 1.134406495954e0 1.362951894842e0 -1.772382581722e-2 7.282052990435e-2 7.871303096182e-2 3.791673679459e-3 1.097686940181e-2 1.212433560477e-2 1.449574856343e-2 4.627247768612e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991750726827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223010144022e0 3.966786287308e-1 1.182976912599e0 1.123499153347e0 1.862349909652e0 1.439865281254e-1 7.624655516480e-2 -6.426223519839e-2 5.115607925238e-3 1.651195475497e-2 1.271998056232e-2 9.180057012537e-3 3.737530129205e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.106431653875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.388908280422e0 2.981659113720e-1 1.383615857274e0 1.140917877007e0 1.907959704590e0 2.674333029713e-2 3.395008277492e-2 -1.108955034817e-1 3.314718088783e-3 1.356701233540e-2 1.054462255067e-2 7.501144386409e-3 2.138616259295e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973992596796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192550889057e0 4.137044152010e-1 1.688172699524e0 1.116423652208e0 1.338192767892e0 -5.776688218602e-3 7.868134915684e-2 1.033290084493e-1 4.163515660811e-3 1.142358201143e-2 1.329783984766e-2 1.509847512440e-2 4.731090881610e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.935385131273e-2" y3="-1.485860327144e-2" z3="6.484782618418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188127014383e0" y3="6.944122495302e-1" z3="1.119888421937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173584097161e0" y3="2.132467931587e0" z3="-2.381236732938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.551054819713e-2" y3="2.888324358492e0" z3="7.829512586504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507687361792e0" y3="-2.401909616660e-3" z3="1.263000279006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273201818506e0" y3="6.969454043618e-1" z3="-1.744354918899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273788102663e0" y3="2.192941125197e0" z3="-1.015584511915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510008441537e0" y3="2.866748104849e0" z3="2.185270090470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944988699763e0" y3="4.286785892347e-4" z3="1.344154035207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707237646985e0" y3="7.106065012103e-1" z3="9.980301970780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682202239110e0" y3="2.133983193727e0" z3="1.202214147371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905389860195e0" y3="2.877488706874e0" z3="-9.319058137121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363678123862e0" y3="-3.076548377149e-2" z3="3.594423452273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171880249124e0" y3="6.773118262860e-1" z3="1.937139366717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200397236317e0" y3="2.122825082850e0" z3="-2.195038209264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400145051616e0" y3="2.856247550755e0" z3="1.220826283693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872456734483e0" y3="-1.902121239617e-2" z3="1.160726382540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625239909430e0" y3="6.825330125609e-1" z3="-2.118589806465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629188033191e0" y3="2.140046778268e0" z3="3.627613421011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857169475730e0" y3="2.840743162141e0" z3="3.062995898998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230349285597e1" y3="-1.969179010638e-2" z3="2.583696017106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106159083766e1" y3="6.879974222959e-1" z3="2.333005662150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106421504914e1" y3="2.132765985927e0" z3="2.896700900031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226739475298e1" y3="2.858934576504e0" z3="2.626573799331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472398860472e1" y3="7.353675265319e-3" z3="1.725447810081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351928928818e1" y3="6.863081716373e-1" z3="1.487982796957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348729340215e1" y3="2.137790551575e0" z3="-7.353307902648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475899938717e1" y3="2.894511392402e0" z3="-7.995509710141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725215420649e1" y3="-1.173561009756e-2" z3="-2.394315358321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594952012483e1" y3="7.469695359091e-1" z3="-2.661872203441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599518785853e1" y3="2.162867842698e0" z3="5.794069395249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718889667568e1" y3="2.834216484678e0" z3="1.573289575372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969737903185e1" y3="2.091694056433e-2" z3="9.611601072150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846992717541e1" y3="7.424397597995e-1" z3="3.916876854727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842453824061e1" y3="2.116439722667e0" z3="9.092387499558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964071273236e1" y3="2.873830263667e0" z3="-1.306506531111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.038397165902e-2" y3="4.255837466768e0" z3="2.464554365759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234624627393e0" y3="4.971125004721e0" z3="2.398694722405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226958564358e0" y3="6.396044807731e0" z3="3.001973679133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.620481631273e-3" y3="7.102293491412e0" z3="3.269884493812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495550732537e0" y3="4.280022663869e0" z3="3.574295655643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252722856396e0" y3="4.987397788063e0" z3="3.501673554233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236737419622e0" y3="6.385342089171e0" z3="3.575981094500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470790827428e0" y3="7.116989089886e0" z3="3.276821050570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940819981132e0" y3="4.288976975866e0" z3="2.500875115336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720342123348e0" y3="4.988091949086e0" z3="3.782179698366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724805949468e0" y3="6.411265426481e0" z3="2.977045095945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930802175717e0" y3="7.076570828202e0" z3="9.106899393323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392805983642e0" y3="4.236666277952e0" z3="2.536118312724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158283205201e0" y3="4.963576235675e0" z3="2.517551566339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169552986163e0" y3="6.386471285593e0" z3="1.823861537667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393845109673e0" y3="7.058848360171e0" z3="8.481426618815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842055767699e0" y3="4.250536291371e0" z3="3.904692593303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616734885905e0" y3="4.958585086416e0" z3="3.526043691320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615968715274e0" y3="6.363627141261e0" z3="2.435669315848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850242701070e0" y3="7.059618488421e0" z3="1.860280793760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228666732099e1" y3="4.256446618740e0" z3="3.436188541508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106695729949e1" y3="4.964297681417e0" z3="4.137725465084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105254284350e1" y3="6.384173443040e0" z3="3.347090092982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229158537786e1" y3="7.107993171984e0" z3="3.024619403941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474831190716e1" y3="4.308644879005e0" z3="2.363126727670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352680530526e1" y3="4.985205708896e0" z3="3.318577129501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352356003996e1" y3="6.391998298057e0" z3="3.936705260021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475453814005e1" y3="7.096292377995e0" z3="3.636454531451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721494211523e1" y3="4.272727406831e0" z3="1.884036472065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597615715363e1" y3="4.992136380600e0" z3="2.358832120765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596364646372e1" y3="6.391124647337e0" z3="2.678940440272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716522629209e1" y3="7.121271645935e0" z3="-6.903731779225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966607523223e1" y3="4.287968183738e0" z3="1.781229298786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842601287631e1" y3="4.953092774147e0" z3="1.669076609336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846040186133e1" y3="6.378401531458e0" z3="-1.125701511978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969199829964e1" y3="7.104850474147e0" z3="1.432650563603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.826596247913e-2" y3="8.494127114948e0" z3="1.860301270692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226209644080e0" y3="9.215810457836e0" z3="1.921927733220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225956850368e0" y3="1.065323096588e1" z3="1.896232708305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.445971439530e-2" y3="1.138132969625e1" z3="9.274457190065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453078862555e0" y3="8.487037276916e0" z3="1.842726462148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216067938865e0" y3="9.186257004506e0" z3="-6.483275196550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239376072456e0" y3="1.067083749821e1" z3="-1.551894056804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505375439463e0" y3="1.135613716607e1" z3="1.720941397381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917117848100e0" y3="8.478716344195e0" z3="-3.165086486506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647755170871e0" y3="9.226862308635e0" z3="-1.898509513628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706212010307e0" y3="1.065997416095e1" z3="1.153662230401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930182487465e0" y3="1.134393031431e1" z3="2.773518657185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430001922087e0" y3="8.491852088353e0" z3="-2.041703367433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.172931958946e0" y3="9.264693190820e0" z3="-3.189345780016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169023920858e0" y3="1.066506098870e1" z3="1.304777429006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377683587354e0" y3="1.133477741582e1" z3="2.777627331097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849194338704e0" y3="8.472584321085e0" z3="-1.799858337001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642590724513e0" y3="9.241821486046e0" z3="5.418949649980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624810799907e0" y3="1.061288771809e1" z3="1.975054088910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864964789674e0" y3="1.133910311924e1" z3="2.454332607973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231500129832e1" y3="8.463051664348e0" z3="5.453907965065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112019809360e1" y3="9.224161002905e0" z3="-2.682857557112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108429956864e1" y3="1.066130448960e1" z3="6.203127985423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228810225736e1" y3="1.136063890046e1" z3="1.582710328751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478061247118e1" y3="8.501250378908e0" z3="1.456621081737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354862182063e1" y3="9.151452897449e0" z3="-1.953815855584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352782254193e1" y3="1.069641726954e1" z3="-2.034681655240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477518852096e1" y3="1.137991794219e1" z3="5.259991079425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720729601935e1" y3="8.548455801281e0" z3="1.631235090329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597776860563e1" y3="9.230304079053e0" z3="1.203376594591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598779417055e1" y3="1.065748993725e1" z3="5.476699117371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722171281213e1" y3="1.132910013797e1" z3="1.518641502752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966722308062e1" y3="8.505674748102e0" z3="1.785116518623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842600988630e1" y3="9.217281436264e0" z3="1.961346215381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843342483963e1" y3="1.064445243617e1" z3="2.531113479184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967524458307e1" y3="1.135821874091e1" z3="2.601997567370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.466205790368e-3" y3="1.275893559046e1" z3="9.242904298049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203472921398e0" y3="1.349623883210e1" z3="2.020402282693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220568944876e0" y3="1.489698943455e1" z3="6.761094674114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.048269222736e-2" y3="1.559960975231e1" z3="-3.526333085576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508834029981e0" y3="1.274668582819e1" z3="2.663171119974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283675168092e0" y3="1.342278464381e1" z3="-1.349338942468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289282133376e0" y3="1.489103305959e1" z3="-3.257633681128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492892618297e0" y3="1.561078066970e1" z3="7.475163835340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928568361225e0" y3="1.275752385265e1" z3="4.238634701365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701615567865e0" y3="1.346789019903e1" z3="3.490610735634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691997471649e0" y3="1.489938228094e1" z3="2.562903865379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922718745824e0" y3="1.560111935799e1" z3="2.667270159074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393373891349e0" y3="1.275873939598e1" z3="4.041154825114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163161905173e0" y3="1.346824616646e1" z3="4.261315049619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161099293796e0" y3="1.488362756951e1" z3="3.101645119255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381827274703e0" y3="1.556361818749e1" z3="1.476245900878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867615000353e0" y3="1.275356591751e1" z3="3.093162788088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617798695995e0" y3="1.346845682160e1" z3="3.276989622267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588141834066e0" y3="1.486632186140e1" z3="1.821541962002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819948647091e0" y3="1.559281498675e1" z3="-1.466283718280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230380686080e1" y3="1.275691069452e1" z3="3.579440150916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108291551049e1" y3="1.344681158565e1" z3="2.983559404297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110097791909e1" y3="1.485889301351e1" z3="-5.898070200302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234678838619e1" y3="1.558856868200e1" z3="6.561478230289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473234529323e1" y3="1.277803514772e1" z3="2.208530365127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353754380448e1" y3="1.347745489618e1" z3="3.483525392069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352947503589e1" y3="1.491191588515e1" z3="2.392757661439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478326290721e1" y3="1.562913044856e1" z3="2.136145177965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724755348628e1" y3="1.276520300213e1" z3="-6.871083526647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595439044218e1" y3="1.351786814057e1" z3="-6.599349870832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600146324703e1" y3="1.494297779948e1" z3="2.165018722409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722573861198e1" y3="1.561281215706e1" z3="2.672852923193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968448709163e1" y3="1.278127823952e1" z3="2.868721376147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847370108520e1" y3="1.349304532794e1" z3="2.242730511873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846396434899e1" y3="1.489003803814e1" z3="2.635575913207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968694919252e1" y3="1.560502942822e1" z3="2.071469533852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991053524751e-4" y3="1.707953486864e1" z3="-2.183526453967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236298970746e0" y3="1.775207597237e1" z3="1.618457850024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212921226420e0" y3="1.916230011338e1" z3="2.201290456878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517704321168e-2" y3="1.986225141159e1" z3="1.792077538129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474018809109e0" y3="1.701537743644e1" z3="1.350461510533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264822481740e0" y3="1.775504403494e1" z3="6.215713316360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261205132851e0" y3="1.913466037857e1" z3="1.888055742453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496310805487e0" y3="1.985991795845e1" z3="2.356161309908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905898480607e0" y3="1.699921643092e1" z3="1.718204053546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703739581165e0" y3="1.771778653436e1" z3="2.180344215640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709809935137e0" y3="1.914410519886e1" z3="2.307434632817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939735096679e0" y3="1.985434466484e1" z3="1.738717827159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408502220282e0" y3="1.698128554745e1" z3="-2.220547743319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119778087055e0" y3="1.772164961188e1" z3="-1.711062869580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152792024646e0" y3="1.915294692056e1" z3="6.921954670133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367084331850e0" y3="1.983666711622e1" z3="6.052639576525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851369255754e0" y3="1.704821398456e1" z3="1.636139152541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636282934384e0" y3="1.774279971471e1" z3="8.981683038624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619832482012e0" y3="1.913760381231e1" z3="4.580898694173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849068948521e0" y3="1.983867979413e1" z3="1.300731080621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230552909034e1" y3="1.699403142113e1" z3="-2.984529737056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106679004398e1" y3="1.772957018575e1" z3="-2.298596676790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107578084145e1" y3="1.913043144212e1" z3="9.998787184890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231363290285e1" y3="1.984281219104e1" z3="1.393238353427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480382398853e1" y3="1.702380932638e1" z3="1.457629656554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359588399829e1" y3="1.774173522468e1" z3="-2.248766993212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354857318098e1" y3="1.917407207983e1" z3="3.093912467184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476226898435e1" y3="1.986788089900e1" z3="3.095263744819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722610695102e1" y3="1.702675846159e1" z3="3.158149582091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600908951565e1" y3="1.773428553035e1" z3="2.241167490593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600861802779e1" y3="1.914997074376e1" z3="6.599546898454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721675597056e1" y3="1.982958129485e1" z3="4.724068037639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967689513805e1" y3="1.703955168688e1" z3="2.266051911997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844800395792e1" y3="1.774237400692e1" z3="2.948975479464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844749622230e1" y3="1.915363158919e1" z3="2.094104785478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967714614009e1" y3="1.987285595660e1" z3="1.952250488371e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.954884509357e-2" y3="1.643540006468e1" z3="-1.527968083060e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682881213573e0" y3="1.729584976677e1" z3="-1.447656231242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301386785113e1" y3="1.735553952861e1" z3="-1.505749734819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419978582700e0" y3="1.403566600364e1" z3="-1.467711882214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045902995470e1" y3="1.515095335881e1" z3="-1.375334401144e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658702568950e1" y3="1.314757019181e1" z3="-1.314831207989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.255084593974e0" y3="9.901054319829e0" z3="-1.381294656553e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899413134565e0" y3="8.942545861577e0" z3="-1.517844609245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349081302755e1" y3="9.927959145164e0" z3="-1.424668204462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.130144299846e0" y3="8.795919259857e0" z3="-1.495907476657e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046937793325e1" y3="8.790897060138e0" z3="-1.488100278862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777027056620e1" y3="6.733040372158e0" z3="-1.342428608173e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860010707901e0" y3="2.567695192526e0" z3="-1.427746884840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503415768979e0" y3="2.577856300191e0" z3="-1.396039268352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407847371590e1" y3="2.557952491710e0" z3="-1.350340457350e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305287409013e0" y3="1.477001559428e0" z3="-1.400366632363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.656545795769e0" y3="1.408662046149e0" z3="-1.451108881901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661827381437e1" y3="3.729592614104e-1" z3="-1.496010804923e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0194,-.0149,.0648;-1.1881,.6944,.0112;-1.1736,2.1325,-.2381;.0255,2.8883,.0783;2.5077,-.0024,.1263;1.2732,.6969,-.1744;1.2738,2.1929,-.1016;2.51,2.8667,.2185;4.945,.0004,.1344;3.7072,.7106,.0998;3.6822,2.134,.1202;4.9054,2.8775,-.0932;7.3637,-.0308,.0359;6.1719,.6773,.0194;6.2004,2.1228,-.2195;7.4001,2.8562,.1221;9.8725,-.019,.1161;8.6252,.6825,-.2119;8.6292,2.14,.0363;9.8572,2.8407,.3063;12.3035,-.0197,.2584;11.0616,.688,.2333;11.0642,2.1328,.2897;12.2674,2.8589,.2627;14.724,.0074,.0173;13.5193,.6863,.1488;13.4873,2.1378,-.0735;14.759,2.8945,-.08;17.2522,-.0117,-.2394;15.9495,.747,-.2662;15.9952,2.1629,.0579;17.1889,2.8342,.1573;19.6974,.0209,.0961;18.4699,.7424,.0392;18.4245,2.1164,.0909;19.6407,2.8738,-.1307;.0104,4.2558,.2465;-1.2346,4.9711,.2399;-1.227,6.396,.3002;-.0036,7.1023,.327;2.4956,4.28,.3574;1.2527,4.9874,.3502;1.2367,6.3853,.3576;2.4708,7.117,.3277;4.9408,4.289,.2501;3.7203,4.9881,.3782;3.7248,6.4113,.2977;4.9308,7.0766,.0911;7.3928,4.2367,.2536;6.1583,4.9636,.2518;6.1696,6.3865,.1824;7.3938,7.0588,.0848;9.8421,4.2505,.3905;8.6167,4.9586,.3526;8.616,6.3636,.2436;9.8502,7.0596,.186;12.2867,4.2564,.3436;11.067,4.9643,.4138;11.0525,6.3842,.3347;12.2916,7.108,.3025;14.7483,4.3086,.2363;13.5268,4.9852,.3319;13.5236,6.392,.3937;14.7545,7.0963,.3636;17.2149,4.2727,.1884;15.9762,4.9921,.2359;15.9636,6.3911,.2679;17.1652,7.1213,-.069;19.6661,4.288,.1781;18.426,4.9531,.1669;18.4604,6.3784,-.1126;19.692,7.1049,.1433;-.0283,8.4941,.186;-1.2262,9.2158,.1922;-1.226,10.6532,.1896;-.0145,11.3813,.0927;2.4531,8.487,.1843;1.2161,9.1863,-.0648;1.2394,10.6708,-.1552;2.5054,11.3561,.1721;4.9171,8.4787,-.3165;3.6478,9.2269,-.1899;3.7062,10.66,.1154;4.9302,11.3439,.2774;7.43,8.4919,-.2042;6.1729,9.2647,-.3189;6.169,10.6651,.1305;7.3777,11.3348,.2778;9.8492,8.4726,-.18;8.6426,9.2418,.0542;8.6248,10.6129,.1975;9.865,11.3391,.2454;12.315,8.4631,.0545;11.1202,9.2242,-.2683;11.0843,10.6613,.062;12.2881,11.3606,.1583;14.7806,8.5013,.1457;13.5486,9.1515,-.1954;13.5278,10.6964,-.2035;14.7752,11.3799,.0526;17.2073,8.5485,.1631;15.9778,9.2303,.1203;15.9878,10.6575,.0548;17.2217,11.3291,.1519;19.6672,8.5057,.1785;18.426,9.2173,.1961;18.4334,10.6445,.2531;19.6752,11.3582,.2602;.0035,12.7589,.0924;-1.2035,13.4962,.202;-1.2206,14.897,.0676;-.0105,15.5996,-.3526;2.5088,12.7467,.2663;1.2837,13.4228,-.1349;1.2893,14.891,-.3258;2.4929,15.6108,.0748;4.9286,12.7575,.4239;3.7016,13.4679,.3491;3.692,14.8994,.2563;4.9227,15.6011,.2667;7.3934,12.7587,.4041;6.1632,13.4682,.4261;6.1611,14.8836,.3102;7.3818,15.5636,.1476;9.8676,12.7536,.3093;8.6178,13.4685,.3277;8.5881,14.8663,.1822;9.8199,15.5928,-.1466;12.3038,12.7569,.3579;11.0829,13.4468,.2984;11.101,14.8589,-.059;12.3468,15.5886,.0656;14.7323,12.778,.2209;13.5375,13.4775,.3484;13.5295,14.9119,.2393;14.7833,15.6291,.2136;17.2476,12.7652,-.0687;15.9544,13.5179,-.066;16.0015,14.943,.2165;17.2257,15.6128,.2673;19.6845,12.7813,.2869;18.4737,13.493,.2243;18.464,14.89,.2636;19.6869,15.605,.2071;.0005,17.0795,-.2184;-1.2363,17.7521,.1618;-1.2129,19.1623,.2201;.0252,19.8623,.1792;2.474,17.0154,.135;1.2648,17.755,.0622;1.2612,19.1347,.1888;2.4963,19.8599,.2356;4.9059,16.9992,.1718;3.7037,17.7178,.218;3.7098,19.1441,.2307;4.9397,19.8543,.1739;7.4085,16.9813,-.2221;6.1198,17.7216,-.1711;6.1528,19.1529,.0692;7.3671,19.8367,.0605;9.8514,17.0482,.0164;8.6363,17.7428,.009;8.6198,19.1376,.0458;9.8491,19.8387,.1301;12.3055,16.994,-.2985;11.0668,17.7296,-.023;11.0758,19.1304,.1;12.3136,19.8428,.1393;14.8038,17.0238,.1458;13.5959,17.7417,-.2249;13.5486,19.1741,.0309;14.7623,19.8679,.031;17.2261,17.0268,.3158;16.0091,17.7343,.2241;16.0086,19.15,.066;17.2168,19.8296,.0472;19.6769,17.0396,.2266;18.448,17.7424,.2949;18.4475,19.1536,.2094;19.6771,19.8729,.1952;-.0995,16.4354,-1.528;6.6829,17.2958,-1.4477;13.0139,17.3555,-1.5057;1.42,14.0357,-1.4677;10.459,15.151,-1.3753;16.587,13.1476,-1.3148;1.2551,9.9011,-1.3813;6.8994,8.9425,-1.5178;13.4908,9.928,-1.4247;4.1301,8.7959,-1.4959;10.4694,8.7909,-1.4881;17.7703,6.733,-1.3424;-1.86,2.5677,-1.4277;5.5034,2.5779,-1.396;14.0785,2.558,-1.3503;1.3053,1.477,-1.4004;8.6565,1.4087,-1.4511;16.6183,.373,-1.496;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="82">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.935385131273e-2" y3="-1.485860327144e-2" z3="6.484782618418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188127014383e0" y3="6.944122495302e-1" z3="1.119888421937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.173584097161e0" y3="2.132467931587e0" z3="-2.381236732938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.551054819713e-2" y3="2.888324358492e0" z3="7.829512586504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507687361792e0" y3="-2.401909616660e-3" z3="1.263000279006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273201818506e0" y3="6.969454043618e-1" z3="-1.744354918899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273788102663e0" y3="2.192941125197e0" z3="-1.015584511915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510008441537e0" y3="2.866748104849e0" z3="2.185270090470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944988699763e0" y3="4.286785892347e-4" z3="1.344154035207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707237646985e0" y3="7.106065012103e-1" z3="9.980301970780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682202239110e0" y3="2.133983193727e0" z3="1.202214147371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905389860195e0" y3="2.877488706874e0" z3="-9.319058137121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363678123862e0" y3="-3.076548377149e-2" z3="3.594423452273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171880249124e0" y3="6.773118262860e-1" z3="1.937139366717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200397236317e0" y3="2.122825082850e0" z3="-2.195038209264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400145051616e0" y3="2.856247550755e0" z3="1.220826283693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872456734483e0" y3="-1.902121239617e-2" z3="1.160726382540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625239909430e0" y3="6.825330125609e-1" z3="-2.118589806465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629188033191e0" y3="2.140046778268e0" z3="3.627613421011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857169475730e0" y3="2.840743162141e0" z3="3.062995898998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230349285597e1" y3="-1.969179010638e-2" z3="2.583696017106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106159083766e1" y3="6.879974222959e-1" z3="2.333005662150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106421504914e1" y3="2.132765985927e0" z3="2.896700900031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226739475298e1" y3="2.858934576504e0" z3="2.626573799331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472398860472e1" y3="7.353675265319e-3" z3="1.725447810081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351928928818e1" y3="6.863081716373e-1" z3="1.487982796957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348729340215e1" y3="2.137790551575e0" z3="-7.353307902648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475899938717e1" y3="2.894511392402e0" z3="-7.995509710141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725215420649e1" y3="-1.173561009756e-2" z3="-2.394315358321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594952012483e1" y3="7.469695359091e-1" z3="-2.661872203441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599518785853e1" y3="2.162867842698e0" z3="5.794069395249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718889667568e1" y3="2.834216484678e0" z3="1.573289575372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969737903185e1" y3="2.091694056433e-2" z3="9.611601072150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846992717541e1" y3="7.424397597995e-1" z3="3.916876854727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842453824061e1" y3="2.116439722667e0" z3="9.092387499558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964071273236e1" y3="2.873830263667e0" z3="-1.306506531111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.038397165902e-2" y3="4.255837466768e0" z3="2.464554365759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234624627393e0" y3="4.971125004721e0" z3="2.398694722405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226958564358e0" y3="6.396044807731e0" z3="3.001973679133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.620481631273e-3" y3="7.102293491412e0" z3="3.269884493812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495550732537e0" y3="4.280022663869e0" z3="3.574295655643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252722856396e0" y3="4.987397788063e0" z3="3.501673554233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236737419622e0" y3="6.385342089171e0" z3="3.575981094500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470790827428e0" y3="7.116989089886e0" z3="3.276821050570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940819981132e0" y3="4.288976975866e0" z3="2.500875115336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720342123348e0" y3="4.988091949086e0" z3="3.782179698366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724805949468e0" y3="6.411265426481e0" z3="2.977045095945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930802175717e0" y3="7.076570828202e0" z3="9.106899393323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392805983642e0" y3="4.236666277952e0" z3="2.536118312724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158283205201e0" y3="4.963576235675e0" z3="2.517551566339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169552986163e0" y3="6.386471285593e0" z3="1.823861537667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393845109673e0" y3="7.058848360171e0" z3="8.481426618815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842055767699e0" y3="4.250536291371e0" z3="3.904692593303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616734885905e0" y3="4.958585086416e0" z3="3.526043691320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615968715274e0" y3="6.363627141261e0" z3="2.435669315848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850242701070e0" y3="7.059618488421e0" z3="1.860280793760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228666732099e1" y3="4.256446618740e0" z3="3.436188541508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106695729949e1" y3="4.964297681417e0" z3="4.137725465084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105254284350e1" y3="6.384173443040e0" z3="3.347090092982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229158537786e1" y3="7.107993171984e0" z3="3.024619403941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474831190716e1" y3="4.308644879005e0" z3="2.363126727670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352680530526e1" y3="4.985205708896e0" z3="3.318577129501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352356003996e1" y3="6.391998298057e0" z3="3.936705260021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475453814005e1" y3="7.096292377995e0" z3="3.636454531451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721494211523e1" y3="4.272727406831e0" z3="1.884036472065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597615715363e1" y3="4.992136380600e0" z3="2.358832120765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596364646372e1" y3="6.391124647337e0" z3="2.678940440272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716522629209e1" y3="7.121271645935e0" z3="-6.903731779225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966607523223e1" y3="4.287968183738e0" z3="1.781229298786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842601287631e1" y3="4.953092774147e0" z3="1.669076609336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846040186133e1" y3="6.378401531458e0" z3="-1.125701511978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969199829964e1" y3="7.104850474147e0" z3="1.432650563603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.826596247913e-2" y3="8.494127114948e0" z3="1.860301270692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226209644080e0" y3="9.215810457836e0" z3="1.921927733220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225956850368e0" y3="1.065323096588e1" z3="1.896232708305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.445971439530e-2" y3="1.138132969625e1" z3="9.274457190065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453078862555e0" y3="8.487037276916e0" z3="1.842726462148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216067938865e0" y3="9.186257004506e0" z3="-6.483275196550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239376072456e0" y3="1.067083749821e1" z3="-1.551894056804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505375439463e0" y3="1.135613716607e1" z3="1.720941397381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917117848100e0" y3="8.478716344195e0" z3="-3.165086486506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647755170871e0" y3="9.226862308635e0" z3="-1.898509513628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706212010307e0" y3="1.065997416095e1" z3="1.153662230401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930182487465e0" y3="1.134393031431e1" z3="2.773518657185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430001922087e0" y3="8.491852088353e0" z3="-2.041703367433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.172931958946e0" y3="9.264693190820e0" z3="-3.189345780016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169023920858e0" y3="1.066506098870e1" z3="1.304777429006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377683587354e0" y3="1.133477741582e1" z3="2.777627331097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849194338704e0" y3="8.472584321085e0" z3="-1.799858337001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642590724513e0" y3="9.241821486046e0" z3="5.418949649980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624810799907e0" y3="1.061288771809e1" z3="1.975054088910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864964789674e0" y3="1.133910311924e1" z3="2.454332607973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231500129832e1" y3="8.463051664348e0" z3="5.453907965065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112019809360e1" y3="9.224161002905e0" z3="-2.682857557112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108429956864e1" y3="1.066130448960e1" z3="6.203127985423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228810225736e1" y3="1.136063890046e1" z3="1.582710328751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478061247118e1" y3="8.501250378908e0" z3="1.456621081737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354862182063e1" y3="9.151452897449e0" z3="-1.953815855584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352782254193e1" y3="1.069641726954e1" z3="-2.034681655240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477518852096e1" y3="1.137991794219e1" z3="5.259991079425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720729601935e1" y3="8.548455801281e0" z3="1.631235090329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597776860563e1" y3="9.230304079053e0" z3="1.203376594591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598779417055e1" y3="1.065748993725e1" z3="5.476699117371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722171281213e1" y3="1.132910013797e1" z3="1.518641502752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966722308062e1" y3="8.505674748102e0" z3="1.785116518623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842600988630e1" y3="9.217281436264e0" z3="1.961346215381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843342483963e1" y3="1.064445243617e1" z3="2.531113479184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967524458307e1" y3="1.135821874091e1" z3="2.601997567370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.466205790368e-3" y3="1.275893559046e1" z3="9.242904298049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203472921398e0" y3="1.349623883210e1" z3="2.020402282693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220568944876e0" y3="1.489698943455e1" z3="6.761094674114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.048269222736e-2" y3="1.559960975231e1" z3="-3.526333085576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508834029981e0" y3="1.274668582819e1" z3="2.663171119974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283675168092e0" y3="1.342278464381e1" z3="-1.349338942468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289282133376e0" y3="1.489103305959e1" z3="-3.257633681128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492892618297e0" y3="1.561078066970e1" z3="7.475163835340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928568361225e0" y3="1.275752385265e1" z3="4.238634701365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701615567865e0" y3="1.346789019903e1" z3="3.490610735634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691997471649e0" y3="1.489938228094e1" z3="2.562903865379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922718745824e0" y3="1.560111935799e1" z3="2.667270159074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393373891349e0" y3="1.275873939598e1" z3="4.041154825114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163161905173e0" y3="1.346824616646e1" z3="4.261315049619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161099293796e0" y3="1.488362756951e1" z3="3.101645119255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381827274703e0" y3="1.556361818749e1" z3="1.476245900878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867615000353e0" y3="1.275356591751e1" z3="3.093162788088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617798695995e0" y3="1.346845682160e1" z3="3.276989622267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588141834066e0" y3="1.486632186140e1" z3="1.821541962002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819948647091e0" y3="1.559281498675e1" z3="-1.466283718280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230380686080e1" y3="1.275691069452e1" z3="3.579440150916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108291551049e1" y3="1.344681158565e1" z3="2.983559404297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110097791909e1" y3="1.485889301351e1" z3="-5.898070200302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234678838619e1" y3="1.558856868200e1" z3="6.561478230289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473234529323e1" y3="1.277803514772e1" z3="2.208530365127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353754380448e1" y3="1.347745489618e1" z3="3.483525392069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352947503589e1" y3="1.491191588515e1" z3="2.392757661439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478326290721e1" y3="1.562913044856e1" z3="2.136145177965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724755348628e1" y3="1.276520300213e1" z3="-6.871083526647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595439044218e1" y3="1.351786814057e1" z3="-6.599349870832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600146324703e1" y3="1.494297779948e1" z3="2.165018722409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722573861198e1" y3="1.561281215706e1" z3="2.672852923193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968448709163e1" y3="1.278127823952e1" z3="2.868721376147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847370108520e1" y3="1.349304532794e1" z3="2.242730511873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846396434899e1" y3="1.489003803814e1" z3="2.635575913207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968694919252e1" y3="1.560502942822e1" z3="2.071469533852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.991053524751e-4" y3="1.707953486864e1" z3="-2.183526453967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236298970746e0" y3="1.775207597237e1" z3="1.618457850024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212921226420e0" y3="1.916230011338e1" z3="2.201290456878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517704321168e-2" y3="1.986225141159e1" z3="1.792077538129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474018809109e0" y3="1.701537743644e1" z3="1.350461510533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264822481740e0" y3="1.775504403494e1" z3="6.215713316360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261205132851e0" y3="1.913466037857e1" z3="1.888055742453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496310805487e0" y3="1.985991795845e1" z3="2.356161309908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905898480607e0" y3="1.699921643092e1" z3="1.718204053546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703739581165e0" y3="1.771778653436e1" z3="2.180344215640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709809935137e0" y3="1.914410519886e1" z3="2.307434632817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939735096679e0" y3="1.985434466484e1" z3="1.738717827159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408502220282e0" y3="1.698128554745e1" z3="-2.220547743319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119778087055e0" y3="1.772164961188e1" z3="-1.711062869580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152792024646e0" y3="1.915294692056e1" z3="6.921954670133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367084331850e0" y3="1.983666711622e1" z3="6.052639576525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851369255754e0" y3="1.704821398456e1" z3="1.636139152541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636282934384e0" y3="1.774279971471e1" z3="8.981683038624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619832482012e0" y3="1.913760381231e1" z3="4.580898694173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849068948521e0" y3="1.983867979413e1" z3="1.300731080621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230552909034e1" y3="1.699403142113e1" z3="-2.984529737056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106679004398e1" y3="1.772957018575e1" z3="-2.298596676790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107578084145e1" y3="1.913043144212e1" z3="9.998787184890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231363290285e1" y3="1.984281219104e1" z3="1.393238353427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480382398853e1" y3="1.702380932638e1" z3="1.457629656554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359588399829e1" y3="1.774173522468e1" z3="-2.248766993212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354857318098e1" y3="1.917407207983e1" z3="3.093912467184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476226898435e1" y3="1.986788089900e1" z3="3.095263744819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722610695102e1" y3="1.702675846159e1" z3="3.158149582091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600908951565e1" y3="1.773428553035e1" z3="2.241167490593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600861802779e1" y3="1.914997074376e1" z3="6.599546898454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721675597056e1" y3="1.982958129485e1" z3="4.724068037639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967689513805e1" y3="1.703955168688e1" z3="2.266051911997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844800395792e1" y3="1.774237400692e1" z3="2.948975479464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844749622230e1" y3="1.915363158919e1" z3="2.094104785478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967714614009e1" y3="1.987285595660e1" z3="1.952250488371e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-9.954884509357e-2" y3="1.643540006468e1" z3="-1.527968083060e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682881213573e0" y3="1.729584976677e1" z3="-1.447656231242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301386785113e1" y3="1.735553952861e1" z3="-1.505749734819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419978582700e0" y3="1.403566600364e1" z3="-1.467711882214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045902995470e1" y3="1.515095335881e1" z3="-1.375334401144e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658702568950e1" y3="1.314757019181e1" z3="-1.314831207989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.255084593974e0" y3="9.901054319829e0" z3="-1.381294656553e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899413134565e0" y3="8.942545861577e0" z3="-1.517844609245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349081302755e1" y3="9.927959145164e0" z3="-1.424668204462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.130144299846e0" y3="8.795919259857e0" z3="-1.495907476657e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046937793325e1" y3="8.790897060138e0" z3="-1.488100278862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777027056620e1" y3="6.733040372158e0" z3="-1.342428608173e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860010707901e0" y3="2.567695192526e0" z3="-1.427746884840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503415768979e0" y3="2.577856300191e0" z3="-1.396039268352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407847371590e1" y3="2.557952491710e0" z3="-1.350340457350e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305287409013e0" y3="1.477001559428e0" z3="-1.400366632363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.656545795769e0" y3="1.408662046149e0" z3="-1.451108881901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661827381437e1" y3="3.729592614104e-1" z3="-1.496010804923e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0194,-.0149,.0648;-1.1881,.6944,.0112;-1.1736,2.1325,-.2381;.0255,2.8883,.0783;2.5077,-.0024,.1263;1.2732,.6969,-.1744;1.2738,2.1929,-.1016;2.51,2.8667,.2185;4.945,.0004,.1344;3.7072,.7106,.0998;3.6822,2.134,.1202;4.9054,2.8775,-.0932;7.3637,-.0308,.0359;6.1719,.6773,.0194;6.2004,2.1228,-.2195;7.4001,2.8562,.1221;9.8725,-.019,.1161;8.6252,.6825,-.2119;8.6292,2.14,.0363;9.8572,2.8407,.3063;12.3035,-.0197,.2584;11.0616,.688,.2333;11.0642,2.1328,.2897;12.2674,2.8589,.2627;14.724,.0074,.0173;13.5193,.6863,.1488;13.4873,2.1378,-.0735;14.759,2.8945,-.08;17.2522,-.0117,-.2394;15.9495,.747,-.2662;15.9952,2.1629,.0579;17.1889,2.8342,.1573;19.6974,.0209,.0961;18.4699,.7424,.0392;18.4245,2.1164,.0909;19.6407,2.8738,-.1307;.0104,4.2558,.2465;-1.2346,4.9711,.2399;-1.227,6.396,.3002;-.0036,7.1023,.327;2.4956,4.28,.3574;1.2527,4.9874,.3502;1.2367,6.3853,.3576;2.4708,7.117,.3277;4.9408,4.289,.2501;3.7203,4.9881,.3782;3.7248,6.4113,.2977;4.9308,7.0766,.0911;7.3928,4.2367,.2536;6.1583,4.9636,.2518;6.1696,6.3865,.1824;7.3938,7.0588,.0848;9.8421,4.2505,.3905;8.6167,4.9586,.3526;8.616,6.3636,.2436;9.8502,7.0596,.186;12.2867,4.2564,.3436;11.067,4.9643,.4138;11.0525,6.3842,.3347;12.2916,7.108,.3025;14.7483,4.3086,.2363;13.5268,4.9852,.3319;13.5236,6.392,.3937;14.7545,7.0963,.3636;17.2149,4.2727,.1884;15.9762,4.9921,.2359;15.9636,6.3911,.2679;17.1652,7.1213,-.069;19.6661,4.288,.1781;18.426,4.9531,.1669;18.4604,6.3784,-.1126;19.692,7.1049,.1433;-.0283,8.4941,.186;-1.2262,9.2158,.1922;-1.226,10.6532,.1896;-.0145,11.3813,.0927;2.4531,8.487,.1843;1.2161,9.1863,-.0648;1.2394,10.6708,-.1552;2.5054,11.3561,.1721;4.9171,8.4787,-.3165;3.6478,9.2269,-.1899;3.7062,10.66,.1154;4.9302,11.3439,.2774;7.43,8.4919,-.2042;6.1729,9.2647,-.3189;6.169,10.6651,.1305;7.3777,11.3348,.2778;9.8492,8.4726,-.18;8.6426,9.2418,.0542;8.6248,10.6129,.1975;9.865,11.3391,.2454;12.315,8.4631,.0545;11.1202,9.2242,-.2683;11.0843,10.6613,.062;12.2881,11.3606,.1583;14.7806,8.5013,.1457;13.5486,9.1515,-.1954;13.5278,10.6964,-.2035;14.7752,11.3799,.0526;17.2073,8.5485,.1631;15.9778,9.2303,.1203;15.9878,10.6575,.0548;17.2217,11.3291,.1519;19.6672,8.5057,.1785;18.426,9.2173,.1961;18.4334,10.6445,.2531;19.6752,11.3582,.2602;.0035,12.7589,.0924;-1.2035,13.4962,.202;-1.2206,14.897,.0676;-.0105,15.5996,-.3526;2.5088,12.7467,.2663;1.2837,13.4228,-.1349;1.2893,14.891,-.3258;2.4929,15.6108,.0748;4.9286,12.7575,.4239;3.7016,13.4679,.3491;3.692,14.8994,.2563;4.9227,15.6011,.2667;7.3934,12.7587,.4041;6.1632,13.4682,.4261;6.1611,14.8836,.3102;7.3818,15.5636,.1476;9.8676,12.7536,.3093;8.6178,13.4685,.3277;8.5881,14.8663,.1822;9.8199,15.5928,-.1466;12.3038,12.7569,.3579;11.0829,13.4468,.2984;11.101,14.8589,-.059;12.3468,15.5886,.0656;14.7323,12.778,.2209;13.5375,13.4775,.3484;13.5295,14.9119,.2393;14.7833,15.6291,.2136;17.2476,12.7652,-.0687;15.9544,13.5179,-.066;16.0015,14.943,.2165;17.2257,15.6128,.2673;19.6845,12.7813,.2869;18.4737,13.493,.2243;18.464,14.89,.2636;19.6869,15.605,.2071;.0005,17.0795,-.2184;-1.2363,17.7521,.1618;-1.2129,19.1623,.2201;.0252,19.8623,.1792;2.474,17.0154,.135;1.2648,17.755,.0622;1.2612,19.1347,.1888;2.4963,19.8599,.2356;4.9059,16.9992,.1718;3.7037,17.7178,.218;3.7098,19.1441,.2307;4.9397,19.8543,.1739;7.4085,16.9813,-.2221;6.1198,17.7216,-.1711;6.1528,19.1529,.0692;7.3671,19.8367,.0605;9.8514,17.0482,.0164;8.6363,17.7428,.009;8.6198,19.1376,.0458;9.8491,19.8387,.1301;12.3055,16.994,-.2985;11.0668,17.7296,-.023;11.0758,19.1304,.1;12.3136,19.8428,.1393;14.8038,17.0238,.1458;13.5959,17.7417,-.2249;13.5486,19.1741,.0309;14.7623,19.8679,.031;17.2261,17.0268,.3158;16.0091,17.7343,.2241;16.0086,19.15,.066;17.2168,19.8296,.0472;19.6769,17.0396,.2266;18.448,17.7424,.2949;18.4475,19.1536,.2094;19.6771,19.8729,.1952;-.0995,16.4354,-1.528;6.6829,17.2958,-1.4477;13.0139,17.3555,-1.5057;1.42,14.0357,-1.4677;10.459,15.151,-1.3753;16.587,13.1476,-1.3148;1.2551,9.9011,-1.3813;6.8994,8.9425,-1.5178;13.4908,9.928,-1.4247;4.1301,8.7959,-1.4959;10.4694,8.7909,-1.4881;17.7703,6.733,-1.3424;-1.86,2.5677,-1.4277;5.5034,2.5779,-1.396;14.0785,2.558,-1.3503;1.3053,1.477,-1.4004;8.6565,1.4087,-1.4511;16.6183,.373,-1.496;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.5389978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.7470377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8989773</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36161.7247255</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3925579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8346341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.1045023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.2474789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8729411</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.3802839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.9339228</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8928451</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.0901548</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0918066</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9529468</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.5518567</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1068831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0092452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.3223537</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4325521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0712939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3124114</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4479280</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0592837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0824024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5860522</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0485792</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0271738</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7758761</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0490459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0406742</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9264501</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0501279</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0301415</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9986860</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0512513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0245757</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0237621</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0517269</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0258726</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0328615</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0516094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0307554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0423115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0514982</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0360536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0427749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0514520</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.042046</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.007164454955e-1 -1.269232483400e-1 1.904102810848e-3 3.306670943016e-2 -2.656131238550e-1 1.466179347034e-2 7.486898001472e-2 8.854243371168e-2 2.758045633936e-2 6.446001586545e-2 1.585646062444e-1 -2.149590578739e-2 1.531983670068e-1 -2.374647317286e-1 -1.776657893781e-2 -1.506291677436e-1 -1.618658804835e-1 -5.272009049015e-2 -4.778820100095e-3 -1.378351116128e-1 -1.230560065993e-1 9.035185629025e-2 1.016694470209e-1 5.487425457449e-2 -1.026104139154e-1 7.223926819532e-2 -7.719386385951e-2 -4.070183659611e-3 6.679507205148e-2 7.308309296488e-2 7.497751092944e-2 1.022764964240e-1 -2.894173495959e-2 -7.155791892220e-2 1.700550700848e-2 -3.819079019292e-2 -1.396545859860e-2 1.254218028055e-1 -9.412528584474e-2 8.710752959851e-2 -5.412503246539e-2 -5.773980697254e-2 -9.367922687861e-2 7.618044103850e-2 3.485435783497e-2 -6.368633094466e-3 1.978444883481e-3 -2.854768886012e-2 2.122720758376e-2 6.572831107224e-2 
-4.642364012227e-3 9.397353265828e-3 -6.619577595976e-2 9.556422200772e-2 1.132450534412e-1 2.243559662088e-1 -9.465993959618e-1 5.393069412445e-2 -5.670696311120e-2 3.181976406066e-2 -6.262869616147e-2 2.299948474213e-1 -1.572283305708e-1 7.542974550799e-2 8.757225334925e-2 -3.347940390870e-2 -6.993765214373e-2 -9.737804146337e-3 8.513116353493e-3 2.650654226642e-2 -4.829607732808e-2 -6.344069437077e-3 -3.715729206118e-2 4.164174741584e-2 -2.786908282844e-2 2.264410001737e-2 -1.740329716263e-2 -3.604983481949e-2 -4.925846978834e-2 -1.519458351069e-1 -6.364307626956e-2 -5.629216540849e-2 -3.946773605814e-2 -6.128583423736e-3 -1.580353128415e-1 1.359523834324e-1 -4.653842041945e-2 1.290616170968e-1 1.365323167089e-2 -4.119164179749e-2 1.167756748669e-1 -3.389199400526e-2 -8.882289444861e-2 1.552563526700e-1 3.416405959627e-2 -2.445479062311e-3 5.017256707053e-2 -9.819096506853e-2 3.402731971508e-3 -6.653377695377e-2 -1.268026965678e-1 -1.010912144859e-1 -1.627789624429e-1 -4.829878490318e-2 -7.167903196943e-2 
3.013111701791e-2 -2.112643886955e-1 -4.339072694634e-2 7.531129329181e-2 -1.268756161112e-2 -1.098580872669e-2 3.790794229148e-2 -8.256757071496e-2 1.653856047924e-1 4.887955504135e-2 -9.256074465741e-2 -4.265058588234e-2 1.136060035621e-1 -1.092067385099e-1 -3.517830499445e-2 -2.933521733245e-2 7.630529503053e-2 -2.984878168738e-2 7.324847198271e-3 -1.962488452424e-2 1.622609030564e-2 4.141857426229e-2 -1.022174582431e-1 2.205486418899e-1 3.530813038630e-2 9.518342309111e-2 -1.468070139574e-1 -1.778358075160e-1 6.716222361790e-2 -1.169365441036e-2 -1.935839810595e-2 -7.098535407935e-3 -1.286004041197e-2 1.645498160105e-1 -1.959486404563e-1 1.456720533154e-1 1.098882980843e-1 2.279949718493e-2 -3.108384797859e-2 -1.072154066423e-1 4.717838855087e-2 3.123211237806e-2 -2.257704120364e-2 -2.381021207823e-2 8.520618840758e-2 -2.341194875948e-2 5.177009106620e-2 -7.126385229516e-2 -3.130145624796e-2 9.798740761014e-2 -1.039977848944e-1 8.769168267538e-2 -5.120441443832e-2 9.313869001867e-2 3.014605821305e-2 
-1.524442778324e-1 -2.162979601458e-2 -1.015304364183e-1 9.758947918707e-2 2.026575531394e-2 -6.119879538269e-2 -5.616936635641e-2 -1.439040386535e-1 -9.920059409078e-2 -4.111825871779e-2 5.173627851279e-2 -5.630489902378e-2 1.026733129702e-2 1.150552957884e-1 -4.108970571715e-2 -1.039531044840e-1 3.771305626971e-2 1.239201381327e-1 1.271108805738e-1 6.158346628597e-2 -3.058697140522e-2 2.920276672615e-2 3.102584389924e-2 1.592800016774e-1 3.914842566644e-4 1.035757265518e-1 1.045856926747e-1 2.295029247102e-2 4.615415127889e-2 -1.589781253035e-2 1.330673193643e-1 -1.258089888646e-1 -7.244375275936e-2 -3.960072570929e-2 -6.323413033946e-2 4.763861661765e-2 -5.912827216867e-2 9.631759679518e-2 -1.380673301704e-1 -4.830499539169e-2 8.331015338597e-2 3.347343904488e-2 4.793070233682e-2 -1.552945964565e-1 8.769199526549e-2 -1.734137727228e-2 -4.919441687222e-2 -2.627534201591e-2 -8.416880127317e-2 2.842732816995e-2 5.476456118767e-2 -8.993268518977e-2 -2.229730159921e-2 -2.270674979470e-1 1.345919147774e-1 
1.517465693574e-1 5.534699787969e-2 -7.232285638621e-3 1.727363010803e-1 -4.844697508488e-2 2.609488871638e-1 -3.495356036960e-2 -4.999747618733e-2 -1.043642240572e-1 -2.350774843960e-3 -3.373923381262e-2 -1.215125090151e-1 5.822424237022e-2 -1.291295553901e-2 -4.236907733943e-2 -7.363001042124e-2 2.164677363694e-2 1.608476444669e-1 -1.507266048879e-1 1.987557554056e-1 -1.280267121844e-1 9.715990647879e-2 -1.850145199065e-2 -9.953285848283e-2 -1.394051204639e-1 -2.192595368491e-1 1.084181130553e-1 6.328864353998e-2 1.619511432738e-1 4.082590777226e-2 1.280357644430e-1 -1.468376189998e-1 -2.516808043234e-2 6.328091880638e-2 2.196532383425e-2 1.302351247470e-2 -4.524804710491e-2 -1.149559387374e-1 1.422548677397e-1 -4.839744005464e-2 -1.051231379674e-1 -3.571116126752e-2 1.213308736540e-1 -1.484836857371e-1 -2.126713234522e-1 -1.078169613561e-1 1.058126872596e-1 9.253865625142e-3 3.366321737562e-2 -1.279262613455e-1 1.723527884429e-1 -4.878423210184e-2 -1.593116940820e-1 1.795250861092e-3 1.385265626049e-1 
1.077649004095e-1 -7.658483741662e-2 -5.598631966076e-2 5.417842382721e-2 -1.315495638674e-1 -1.351011501152e-1 6.061688811218e-2 9.843365224699e-2 1.531352498966e-2 -8.909303758080e-2 6.038799936272e-2 1.102228249308e-1 1.573979531658e-1 7.722726277512e-2 -5.543231459971e-2 -1.499904809634e-1 1.217441598110e-2 -3.908314287417e-2 8.077627888933e-2 -9.955395839361e-3 -1.261907355253e-1 8.232195815585e-2 -9.300383052624e-2 -1.890487749080e-2 9.676693261540e-2 5.358729184503e-2 -3.242806701618e-2 3.308645705725e-2 -7.599110497009e-2 5.293245322882e-2 7.332815193883e-2 8.431955088398e-2 -7.416021394026e-2 -1.570237892600e-2 6.876792756236e-2 4.358035845297e-2 -2.859598855758e-1 1.207193368072e-1 1.214051249852e-1 1.885842139336e-1 1.545684267126e-2 -6.641727718219e-2 -1.855721209650e-1 7.295652908652e-2 3.148172938916e-2 6.809247668049e-2 2.558698361603e-1 1.214051068064e-1 -8.072722434990e-2 -6.603915759338e-2 -2.697879644105e-2 -3.269814492322e-2 -8.477528975211e-2 5.457572228467e-2 -1.062478933705e-1 
-7.367383487046e-2 4.164566664031e-2 1.685577095462e-1 -9.618650667167e-2 -3.519259223080e-2 -6.995581710947e-2 -2.512674440623e-2 -9.852798389864e-2 1.478779173504e-2 1.547531016727e-1 1.764126190203e-1 -1.569157012266e-1 1.218419775009e-1 -1.428303397392e-1 -3.385818933840e-1 3.912755709697e-1 -1.256202662344e-1 -9.032811719324e-2 -1.093623662233e-1 3.830000618359e-1 1.551333276278e-1 1.122613444826e-1 -1.299643715793e-1 -5.274570447020e-2 1.269624171146e-1 -3.098506146246e-2 2.488623701284e-1 -6.231822760753e-2 4.359119994745e-2 -1.025248430259e-1 5.501679389697e-2 8.463216137610e-2 -9.684829414463e-2 9.813380630895e-2 -1.547759602492e-2 -5.191112721743e-2 5.348330872890e-2 -3.067656963433e-2 1.024252687578e-1 7.247616425722e-2 -1.655390163743e-2 9.373490729696e-2 -2.522862425962e-2 1.426130042118e-2 -3.240513254850e-3 -1.447395119014e-1 6.178984969316e-2 -1.939082445712e-1 -1.164439555246e-1 3.685329668864e-2 -1.592015635192e-1 -1.350596247626e-2 3.049209744229e-2 7.427570008101e-2 -7.997206157118e-2 
7.218122070129e-2 -3.296619436286e-2 5.914878617224e-2 -2.248125884103e-1 -4.622981841997e-2 9.784231887966e-3 4.482793508136e-2 -1.212618705330e-1 -7.065476658789e-2 -5.445919930874e-2 1.337496003555e-1 -1.417431718033e-1 -8.145875833297e-3 -8.257367308021e-2 -2.563507671467e-1 -1.842644179372e-2 3.562444338280e-2 4.398253455955e-2 -1.334820873368e-1 -4.272710739158e-2 5.638624445221e-2 -2.123998702203e-1 6.459902541261e-2 -5.004200640539e-2 -8.465563478919e-2 -1.700419468000e-1 1.832592383310e-1 2.364779238906e-1 4.642946756348e-2 -2.209796586466e-2 -5.985546549460e-2 2.094217450348e-1 -1.471247420926e-1 2.969782039854e-1 2.113206242482e-2 -2.194177866455e-1 5.085809273164e-3 -9.561456075415e-2 5.250580383587e-2 1.225448060308e-1 -1.670822931119e-1 -3.502732093162e-2 -3.116476065097e-2 8.511224163882e-2 4.801607750399e-2 -4.600866187515e-2 -2.967487930259e-2 3.037483589131e-2 -8.641999797181e-2 1.654641237430e-1 -9.436477664492e-2 -8.139750245541e-2 5.663264931406e-2 2.159144013881e-2 2.299826054484e-1 
1.299044453488e-1 1.138478847385e-1 -6.993382694674e-2 -5.428541174098e-2 2.020309602063e-2 9.880129912016e-2 -1.273020719368e-1 4.654303359615e-2 -4.904234151791e-3 2.326554921755e-2 3.778411321660e-3 7.017516371459e-2 -7.313556854995e-3 1.819948664245e-2 -4.145802641100e-2 9.403707815698e-2 2.004565236940e-1 -8.000522157461e-2 4.949135913270e-2 -2.688674320807e-1 1.452603371416e-3 -4.824666310548e-2 -9.345725656565e-2 -2.018032401854e-2 -3.564163513673e-2 1.162962760192e-1 1.953888312623e-1 -1.000598046658e-1 3.693551447513e-2 -4.722784037114e-2 -1.911962528641e-4 5.070085378056e-2 6.793539604553e-2 -2.161002991118e-1 -1.089481212770e-1 1.204340538518e-1 -1.432162581829e-1 -2.738840176265e-2 1.536888490994e-1 -3.751265274339e-2 1.297269392619e-1 -1.508583378326e-2 8.438612835614e-2 5.806391837781e-2 5.479998004263e-2 -3.621318362414e-2 2.744682440635e-2 -1.409543736114e-3 1.522162012701e-1 -1.011730894755e-1 -1.376489044300e-1 9.756880885182e-2 -1.926676119340e-1 4.932709231895e-2 1.427093131158e-1 
-1.673996221463e-1 -2.425682771391e-2 8.309599816584e-4 9.234448511868e-2 3.024195619314e-1 -1.990577703171e-1 -4.347648174051e-2 -4.493595146514e-2 1.077614115765e-1 -1.329226908986e-1 -1.031332282240e-2 1.314055726029e-1 -3.424554405198e-2 1.605094843834e-2 -1.208853522971e-1 3.553597148466e-2 -1.040624499682e-1 -1.779275683687e-1 1.746442868303e-1 7.813280150621e-2 -6.053136090786e-2 4.907917093340e-2 6.505302213601e-3 -2.139253694446e-1 2.309546377711e-2 1.033447797944e-1 2.115091821052e-1 6.052078430588e-2 -8.650669928012e-2 -1.543594625498e-1 1.585351896788e-2 -6.884001898063e-2 3.076277167854e-2 8.519404218794e-2 9.480292024109e-2 1.202330573494e-1 1.502061510477e-1 1.561083070161e-2 2.232719832345e-1 -3.254787482179e-2 1.968465222780e-2 1.414805247360e-1 1.183335074326e-1 1.058985624235e-1 4.687406930766e-2 -1.056271904733e-1 6.586415300770e-2 -6.222765024707e-2 8.244174863474e-2 4.306510126634e-3 -1.198396427570e-1 -5.873467908303e-2 -1.418201838949e-1 3.071456774238e-1 6.471514398956e-2 
-2.188831576709e-2 -3.666465564011e-2 -3.237163417210e-2 -2.031719781106e-1 1.085376490947e-1 -2.512962894317e-1 -3.584444271684e-1 4.942576664129e-2 -3.140110912510e-1 7.473586747897e-2 1.238733418986e-1 1.306759327256e-1 -1.287974894440e-1 4.329428866481e-2 -7.405629135483e-2 8.702739299496e-2 6.209745490891e-2 -1.242033885430e-1 -1.931190256951e-1 2.013757989638e-1 1.529781645613e-5 1.212761184005e-1 1.660028845086e-1 4.959238781386e-2 -1.487918889071e-1 -1.551964922749e-1 4.260229818430e-2 9.909472938077e-2 6.447423438162e-2 -3.883069297810e-2 1.347305847777e-2 -4.764232056952e-2 5.754855338418e-2 -1.769470832954e-1 4.646140893805e-2 -3.257438240323e-2 -7.055180015174e-2 -1.028031292380e-1 -6.525191863281e-2 7.708166758170e-2 -5.731677741112e-2 3.388092240441e-2 1.742588573138e-1 1.119004390944e-1 5.090442658030e-1 9.290434599940e-1 2.848631349254e-2 -1.028538816098e-1 3.255198162877e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.166352688390e-2 4.173052276602e-2 2.765807266938e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.465993959618e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.220681146288e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.465993959618e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018281853838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959312095015e-1 5.086243761907e-1 4.612727784843e-1 7.633820568349e-1 4.567562914972e-1 5.039241275165e-1 1.775903189839e-1 4.874304868813e-1 4.904743421275e-2 3.329082118949e-2 4.666078890186e-3 3.041332674575e-2 4.595254690978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017779988515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970760649670e-1 5.072507766029e-1 4.633917642858e-1 7.598219067282e-1 4.543682581690e-1 4.797521752688e-1 1.826883348622e-1 5.114321981245e-1 4.597212127244e-2 2.670150772604e-2 4.993157894462e-3 3.529083628746e-2 4.904088632567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992607207698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845354413165e-1 5.882083299074e-1 3.865249144174e-1 5.888495019752e-1 3.901200716151e-1 5.459047579393e-1 3.023450371409e-1 5.145103476825e-1 5.134789551930e-2 6.371082110078e-2 5.984286755092e-2 6.015254049696e-2 5.655468103586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035407325402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103764443721e-1 5.013769328048e-1 4.613308004044e-1 7.683315086504e-1 4.838171500131e-1 5.048541321433e-1 1.823998736906e-1 4.629233774014e-1 4.917897198902e-2 3.056464584007e-2 9.193218660993e-3 2.566218205394e-2 4.539808737772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014535148159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921225901595e-1 5.108310660880e-1 4.515710576244e-1 7.603402142925e-1 4.601705724152e-1 5.067107254109e-1 1.832030139832e-1 4.884595121862e-1 4.776004089715e-2 3.212489299573e-2 5.278765664101e-3 2.885838561854e-2 4.710431082373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991054732130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901707855536e-1 5.868341543996e-1 3.912224006064e-1 5.863507466144e-1 3.953810063509e-1 5.047956698605e-1 2.943256759520e-1 5.563184368801e-1 5.668095347545e-2 5.757374340410e-2 6.022484770574e-2 6.199798669850e-2 4.917832462877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972922796378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901111109904e-1 5.892339192454e-1 3.960023315931e-1 5.737102685987e-1 3.817873643044e-1 5.093050713989e-1 2.866701801396e-1 5.669723896219e-1 5.266505338973e-2 4.992248693863e-2 6.410949956097e-2 6.310160584814e-2 4.933151474853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019942654903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882127269990e-1 5.116540818628e-1 4.557320280427e-1 7.649299170851e-1 4.617494665510e-1 5.008625317770e-1 1.866701581576e-1 4.859807501094e-1 4.772420630168e-2 3.273866109415e-2 6.030804006845e-3 3.014550349194e-2 4.751181942412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989725149381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752269110383e-1 5.202434848986e-1 4.498028189908e-1 7.558130494597e-1 4.340360205370e-1 5.030987153492e-1 1.775423376095e-1 5.108026817483e-1 4.785514774921e-2 3.208790307756e-2 2.550199479848e-3 3.384876765222e-2 4.681711179109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995818570949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737647384559e-1 5.218459477810e-1 4.417469753528e-1 7.477876848311e-1 4.486689012435e-1 5.054661628635e-1 1.818464419929e-1 5.066395495021e-1 4.654005509709e-2 3.480073181863e-2 3.163836989360e-3 3.481966684639e-2 4.872787817514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005947058902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929711444331e-1 5.119210051514e-1 4.313721723987e-1 7.445271934759e-1 4.729743085905e-1 5.148466901318e-1 1.865950715502e-1 4.852526802810e-1 4.649313187406e-2 3.494719027019e-2 6.301343953719e-3 2.878909141603e-2 4.895603537528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975058820194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936758896916e-1 5.851987646870e-1 3.946901167887e-1 5.770150401290e-1 3.846532473327e-1 5.472560163011e-1 2.902698319616e-1 5.249149479985e-1 4.942670581633e-2 5.822054370669e-2 6.659224378936e-2 5.170596563042e-2 5.143950636073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021391439133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985511353375e-1 5.096124611312e-1 4.572841928733e-1 7.646717523844e-1 4.593386460460e-1 5.064051029321e-1 1.748823706416e-1 4.893364691139e-1 4.845405213625e-2 3.296868904450e-2 4.247169643449e-3 2.841195363758e-2 4.722744421103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018605197317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961240951970e-1 5.083155818030e-1 4.610404148821e-1 7.520816814808e-1 4.580233597981e-1 4.815517169793e-1 1.854458290991e-1 5.130098968972e-1 4.535012964915e-2 2.698585989126e-2 4.903869316819e-3 3.611076479836e-2 4.966199752466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989925116568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881781857830e-1 5.861270300198e-1 3.860471244985e-1 5.876946255525e-1 3.914052815619e-1 5.439546560637e-1 3.041440921597e-1 5.117802404710e-1 5.125933776392e-2 6.294026991464e-2 5.903016176154e-2 6.025747785639e-2 5.710663316148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038270030051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090729883068e-1 5.004708458934e-1 4.501270457382e-1 7.688120264916e-1 4.776008934772e-1 5.091950213076e-1 1.900155401249e-1 4.685902401102e-1 4.881749885603e-2 3.288654261597e-2 8.996235078191e-3 2.682349824317e-2 4.686165380755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012692921105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964020293362e-1 5.108174892695e-1 4.538856152675e-1 7.535401669651e-1 4.634192556401e-1 5.071564058844e-1 1.806108095853e-1 4.856716133378e-1 4.728719624659e-2 3.336267873532e-2 5.707223660171e-3 2.758473194800e-2 4.724770522906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994358406496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.639991302752e-1 6.041953601441e-1 3.864974049430e-1 5.713600153519e-1 3.908826212284e-1 5.142733788769e-1 3.092965356538e-1 5.486343046814e-1 5.832945684089e-2 6.443831193747e-2 6.635653238384e-2 6.657771951735e-2 4.951763466120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.926425214737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.091952517591e-1 5.891401643087e-1 4.229648624630e-1 5.528337075160e-1 4.001032396748e-1 5.135130937843e-1 2.484624643283e-1 5.549110272073e-1 4.926613694824e-2 3.787798174491e-2 5.128527245211e-2 5.031160111899e-2 4.656041143131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010722747572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880924127074e-1 5.105913448868e-1 4.492910514149e-1 7.630634243560e-1 4.500597490314e-1 5.062903539228e-1 1.869711341811e-1 4.923967475740e-1 4.849687152933e-2 3.237176250486e-2 5.882053441728e-3 3.033237957054e-2 4.688346245074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997730883209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774688256353e-1 5.195472843408e-1 4.522592412520e-1 7.612614347373e-1 4.453961721351e-1 5.036350480298e-1 1.730079452068e-1 5.013942944115e-1 4.824747633116e-2 3.230855498725e-2 2.002562715415e-3 3.460832462321e-2 4.659371880305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998673803623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827924545028e-1 5.162256465918e-1 4.448228732537e-1 7.579678404759e-1 4.510245281149e-1 4.979733318267e-1 1.775509828382e-1 5.056992803911e-1 4.545811234732e-2 3.274618989953e-2 2.694814897986e-3 3.468870868489e-2 4.902903979843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991274189764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774481893463e-1 5.202951590653e-1 4.377622158898e-1 7.448322011941e-1 4.496687234207e-1 5.067205920812e-1 1.789649282270e-1 5.087575519296e-1 4.574344978341e-2 3.381919460529e-2 2.345597603046e-3 3.579609905957e-2 4.912028755904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014785540070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926230030959e-1 5.097229624001e-1 4.419975091237e-1 7.625035119517e-1 4.717517053343e-1 5.118494364907e-1 1.827656083550e-1 4.808157344871e-1 4.746026172971e-2 3.247700037733e-2 5.968500565635e-3 2.754831532173e-2 4.730199083673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013245381934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973812005065e-1 5.080962092158e-1 4.464488617344e-1 7.487531274603e-1 4.677741345063e-1 5.054495238044e-1 1.873940139864e-1 4.888866817906e-1 4.740135644783e-2 3.444954266144e-2 5.873031840237e-3 2.763402745831e-2 4.770367052136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023707879909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988123669259e-1 5.059494419883e-1 4.698960534201e-1 7.731444776159e-1 4.564724883892e-1 4.729584848683e-1 1.777078654725e-1 5.071507545517e-1 4.610670761822e-2 2.635517433865e-2 4.853596427195e-3 3.524420440295e-2 4.905626389049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983395956819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921541690483e-1 5.877090950871e-1 3.898108044897e-1 5.748190492148e-1 4.089460782953e-1 5.434095009475e-1 2.908794562234e-1 5.154386010478e-1 4.854720452228e-2 6.106248689183e-2 6.276453047733e-2 5.447699148055e-2 5.337798909348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976441435094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.834361652858e-1 5.932033142269e-1 3.860309915267e-1 5.807592725153e-1 3.800847604762e-1 5.527915322893e-1 2.854298361014e-1 5.320124979638e-1 5.119902342145e-2 5.823826416434e-2 6.025590198378e-2 6.027964413184e-2 5.272023100722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977357302444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968883364678e-1 5.821187331772e-1 3.860267443195e-1 5.891751617459e-1 4.005902431662e-1 5.446026612041e-1 2.894023118419e-1 5.115900936871e-1 4.955821939890e-2 5.946273456454e-2 6.248447624643e-2 5.268787795743e-2 5.276970866736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988964955649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932704872082e-1 5.834121413272e-1 3.982914975695e-1 5.801491639094e-1 3.917924163418e-1 5.370655730858e-1 3.027334533635e-1 5.153135539499e-1 5.140677496462e-2 6.195024739377e-2 6.262123732573e-2 5.759589978443e-2 5.336250942533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037137863481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.096620939891e-1 5.026686558795e-1 4.721997049044e-1 7.738992328679e-1 4.710477967862e-1 4.728242689177e-1 1.759082812960e-1 4.983270754515e-1 4.672561567130e-2 2.661220222089e-2 8.073513875338e-3 3.051333028854e-2 4.867609133242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997421234544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748082986842e-1 5.189046400778e-1 4.447034476317e-1 7.518924345038e-1 4.463216593015e-1 4.990929470155e-1 1.841590883345e-1 5.082101842877e-1 4.663314474633e-2 3.454059242376e-2 2.106984615677e-3 3.765958154214e-2 4.838823137916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995452406816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779992581539e-1 5.180586570968e-1 4.490689863399e-1 7.544240588106e-1 4.354114009376e-1 5.020540475095e-1 1.788192916722e-1 5.128728834174e-1 4.740388560516e-2 3.380245230829e-2 2.513726145082e-3 3.557813987582e-2 4.744561894381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013495960402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901941885545e-1 5.117622870165e-1 4.432930691593e-1 7.511180709056e-1 4.738850036835e-1 5.147437991952e-1 1.879548227643e-1 4.761264297918e-1 4.965943089962e-2 3.519423957339e-2 5.892969423876e-3 2.807490546737e-2 4.559674396692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011615826332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907790875018e-1 5.114431701282e-1 4.456626539866e-1 7.581480143021e-1 4.660752622895e-1 5.137389557050e-1 1.838236941356e-1 4.792019425374e-1 4.978479029313e-2 3.395391916019e-2 5.475101955655e-3 2.795198989270e-2 4.557724444378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974134189706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909284518044e-1 5.876717854568e-1 3.824470271432e-1 5.761591504081e-1 3.889973968430e-1 5.539258085054e-1 2.901260670634e-1 5.259340340504e-1 5.039056048920e-2 5.925018759818e-2 6.568972536554e-2 5.156579124436e-2 5.104820373402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997254031177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805602661708e-1 5.164672823128e-1 4.546472161005e-1 7.539877596641e-1 4.446998568439e-1 5.024518600527e-1 1.821014608553e-1 4.966774265225e-1 4.887040296521e-2 3.638517803103e-2 3.049366339082e-3 3.222048554859e-2 4.513546977074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997460615630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774732494902e-1 5.180852592589e-1 4.429601226676e-1 7.613604338333e-1 4.460614859817e-1 5.030905233811e-1 1.771378380147e-1 5.069898475552e-1 4.696642730572e-2 3.316998809382e-2 2.530043567602e-3 3.422545846646e-2 4.740993801386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999416888048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.729587206882e-1 5.209543181518e-1 4.396335010048e-1 7.533557891279e-1 4.503974311935e-1 5.092414111960e-1 1.795621983466e-1 5.068753495289e-1 4.687231201577e-2 3.530158277060e-2 2.207916677567e-3 3.396512935939e-2 4.809122798736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997392776621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783644149966e-1 5.182061261968e-1 4.503822518987e-1 7.598525763366e-1 4.382119608105e-1 5.038441594836e-1 1.757275480460e-1 5.080975089697e-1 4.795975118052e-2 3.531499683914e-2 2.074214517162e-3 3.281696181994e-2 4.654030552619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000224594717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840226239034e-1 5.150010437556e-1 4.499726051715e-1 7.681146780325e-1 4.479938706906e-1 4.966853382194e-1 1.696106866289e-1 5.039448916043e-1 4.637143204281e-2 3.551802904877e-2 1.979844011730e-3 3.331164603157e-2 4.769790557638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997845329529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862909837994e-1 5.141854128287e-1 4.498649474070e-1 7.676773163312e-1 4.494603236836e-1 5.064157190288e-1 1.657432909594e-1 4.948681806757e-1 4.836925040727e-2 3.545902707421e-2 1.881848276196e-3 3.227609064405e-2 4.535293841358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998178361433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837427749884e-1 5.152897946090e-1 4.427939351616e-1 7.653810282457e-1 4.490366970998e-1 5.114548758295e-1 1.686206955828e-1 4.977313699370e-1 4.877682407322e-2 3.598598867228e-2 1.593834639654e-3 3.219333637917e-2 4.557720621505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992369293660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752709569690e-1 5.191169624523e-1 4.488744025393e-1 7.476806253432e-1 4.444601545263e-1 5.067689284503e-1 1.861612982545e-1 4.980741187735e-1 4.917878085500e-2 3.603405563103e-2 2.680548614513e-3 3.211354958098e-2 4.595491167014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013724746912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924456224328e-1 5.102027800780e-1 4.759102837076e-1 7.531380764925e-1 4.410176609851e-1 4.691524076829e-1 1.886079100999e-1 5.215555995743e-1 4.590572361346e-2 2.537170561358e-2 6.389910475279e-3 3.541230985599e-2 4.861475630035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999219326003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790136402544e-1 5.176940566548e-1 4.469221340189e-1 7.634917489382e-1 4.481471748140e-1 5.011877593294e-1 1.736753486546e-1 5.036028508281e-1 4.723620615122e-2 3.334633804750e-2 1.905219895238e-3 3.561581017032e-2 4.738103824656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993003588762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806696555062e-1 5.179518343101e-1 4.492475174854e-1 7.469599711567e-1 4.442271088616e-1 4.988153838011e-1 1.827946903329e-1 5.086083947162e-1 4.689525947084e-2 3.242161864921e-2 3.781550124317e-3 3.332156176923e-2 4.730904257814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015868598322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000464170974e-1 5.047198757575e-1 4.922989012702e-1 7.464380967939e-1 4.455351455541e-1 4.540324144072e-1 1.956199952312e-1 5.158886471106e-1 4.533990754054e-2 2.517919394799e-2 8.276804546803e-3 3.490890822511e-2 4.758429083981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992746619449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752851981027e-1 5.192383441776e-1 4.421863684318e-1 7.482236015636e-1 4.414068926583e-1 5.107122108188e-1 1.849057218012e-1 5.042560752842e-1 4.832230538534e-2 3.656696041085e-2 2.928978412831e-3 3.265610584135e-2 4.605785656039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992235665878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767490589288e-1 5.206531970490e-1 4.409468746481e-1 7.495420951676e-1 4.442456025536e-1 5.060523284964e-1 1.787284135173e-1 5.108682168813e-1 4.760000489643e-2 3.263627258778e-2 2.463955369172e-3 3.382365227676e-2 4.792599350598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997788714803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757718429771e-1 5.198919239103e-1 4.513665926967e-1 7.524526217242e-1 4.411467746163e-1 4.995733818368e-1 1.784253384824e-1 5.110683536525e-1 4.712046232938e-2 3.235081807531e-2 2.546338534242e-3 3.840008877450e-2 4.767417719332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025981310596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039523509751e-1 5.005556781299e-1 4.780518480985e-1 7.792695060368e-1 4.527081611687e-1 4.642310293721e-1 1.769459467238e-1 5.084291109382e-1 4.553333353058e-2 2.659198408762e-2 6.074377821938e-3 3.539838220828e-2 4.823960150395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995219671261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778525945726e-1 5.186300883416e-1 4.400392494301e-1 7.559564767030e-1 4.446662094443e-1 5.091110632183e-1 1.776112323221e-1 5.079684129511e-1 4.688814881187e-2 3.459441823685e-2 1.759779486263e-3 3.252742997474e-2 4.761456776847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995685761156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777949959653e-1 5.179793318223e-1 4.415883209270e-1 7.607790159999e-1 4.442573986725e-1 5.077718569871e-1 1.769159167688e-1 5.058601435867e-1 4.784988719642e-2 3.360294029689e-2 2.184388571749e-3 3.228063133430e-2 4.682093302684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001843730708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805240745803e-1 5.168672444853e-1 4.518227032226e-1 7.516695498723e-1 4.432248253074e-1 5.031776408439e-1 1.778786954436e-1 5.076856276978e-1 4.823258176640e-2 3.380182517986e-2 2.706221866965e-3 3.746227888592e-2 4.679046155592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024610725679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997071900105e-1 5.049829199076e-1 4.807429889021e-1 7.608814351970e-1 4.535078066265e-1 4.646294135181e-1 1.868339075631e-1 5.117709760913e-1 4.540403397076e-2 2.580539737538e-2 7.010715168872e-3 3.519958002895e-2 4.813436131825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995917193169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765199805012e-1 5.195449201374e-1 4.467731692607e-1 7.504925202006e-1 4.440539936173e-1 5.085890366161e-1 1.790269429142e-1 5.051007532000e-1 4.844793124942e-2 3.534345495027e-2 2.746766176022e-3 3.270585071317e-2 4.657187363284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992825265274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793774215672e-1 5.184001337654e-1 4.420108707917e-1 7.580782697052e-1 4.422773171328e-1 5.063721403430e-1 1.729385075451e-1 5.109902388419e-1 4.688344630172e-2 3.291401045721e-2 1.888563001977e-3 3.273218985133e-2 4.796215596932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992767536592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736900592456e-1 5.212729853086e-1 4.435444502452e-1 7.494261309900e-1 4.409505709691e-1 5.044672096339e-1 1.814151192488e-1 5.124174947341e-1 4.765000356735e-2 3.321691462904e-2 2.959211056121e-3 3.431306691551e-2 4.744432004866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995349566311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739713877234e-1 5.191869707822e-1 4.520284724965e-1 7.472222392310e-1 4.423963645676e-1 5.007554963873e-1 1.894566591156e-1 5.028801844862e-1 4.850681848117e-2 3.589882665354e-2 4.005760356717e-3 3.329844521139e-2 4.574194081839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010376003530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892338492633e-1 5.115757598410e-1 4.673775191577e-1 7.611739063363e-1 4.399444470827e-1 4.739794926898e-1 1.836885079505e-1 5.218557148958e-1 4.610147864121e-2 2.614981860475e-2 5.784031349897e-3 3.486396554745e-2 4.864751216973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996825904087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754598470393e-1 5.196381076270e-1 4.435504042569e-1 7.513221426094e-1 4.460296993125e-1 5.098185457398e-1 1.798271349261e-1 5.052930129116e-1 4.810793058453e-2 3.431733135170e-2 2.673254992717e-3 3.424673465213e-2 4.654175808311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995995221808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780462189437e-1 5.188940040433e-1 4.435854023262e-1 7.622120761607e-1 4.454667196730e-1 5.094140722767e-1 1.722155052831e-1 5.031155691661e-1 4.839993921963e-2 3.411591859344e-2 1.826402122716e-3 3.223254070223e-2 4.647085329727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001891405392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762031770612e-1 5.196448758222e-1 4.535869003392e-1 7.616774645557e-1 4.468868936748e-1 4.923142848786e-1 1.791705709532e-1 5.052917549494e-1 4.615645788919e-2 3.566309347319e-2 2.873009837428e-3 3.424406480433e-2 4.817885715366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002444210837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835522745160e-1 5.153138042974e-1 4.470888482157e-1 7.613512154683e-1 4.514229853893e-1 4.980152799241e-1 1.743355239691e-1 5.046105166901e-1 4.654239382550e-2 3.373575935136e-2 2.457273655353e-3 3.615908931701e-2 4.785924621740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994416177983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749041967775e-1 5.202169243253e-1 4.418896525777e-1 7.491057223138e-1 4.379565764605e-1 5.110313367865e-1 1.819085301403e-1 5.091537228215e-1 4.856634906072e-2 3.439134804999e-2 2.422515051592e-3 3.611124573776e-2 4.675805788003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014389323697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922460260074e-1 5.108029385437e-1 4.394025374821e-1 7.537951869886e-1 4.724242528378e-1 5.138499110505e-1 1.882509551357e-1 4.814262449946e-1 4.801401767550e-2 3.427381639076e-2 5.958726546405e-3 2.686137700181e-2 4.708333304168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980020867111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856639513007e-1 5.902464754485e-1 3.788925705619e-1 5.738212738706e-1 3.954848404938e-1 5.559987253024e-1 2.962985838227e-1 5.218869671255e-1 5.020287924078e-2 6.158758628748e-2 6.500506438908e-2 5.229586742608e-2 5.263608184153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016499472380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861648793851e-1 5.134909283543e-1 4.709234914865e-1 7.606265692594e-1 4.437704596942e-1 4.747557575592e-1 1.838909775223e-1 5.176368409307e-1 4.613457041793e-2 2.567483420304e-2 5.467578629152e-3 3.909053030861e-2 4.887205462922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015850245569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902818596893e-1 5.123651877988e-1 4.728656214812e-1 7.594526287233e-1 4.337432099715e-1 4.746571304255e-1 1.798537898614e-1 5.269912903500e-1 4.659498021437e-2 2.606957990862e-2 4.757618484783e-3 3.913114725873e-2 4.908620140113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980632663106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863991164894e-1 5.884965927975e-1 3.889925906843e-1 5.865811014004e-1 3.782939978733e-1 5.473470693925e-1 2.946171362052e-1 5.271753273358e-1 5.174275007087e-2 5.933746177905e-2 6.057814124790e-2 5.689432993112e-2 5.417704789857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013290442593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928005172775e-1 5.092700195140e-1 4.389082244550e-1 7.559906690430e-1 4.650506285197e-1 5.138761694155e-1 1.886255858573e-1 4.873883832792e-1 4.754371078212e-2 3.348297274066e-2 5.430471739118e-3 2.765953122680e-2 4.726355874290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009300321819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877986098586e-1 5.108138155366e-1 4.538474037776e-1 7.567179942121e-1 4.393165776088e-1 5.085311430494e-1 1.867018430656e-1 5.020660846417e-1 4.921284398512e-2 3.230742263870e-2 5.664544878937e-3 2.977329795212e-2 4.654874061372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996976559342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749382390695e-1 5.204314202414e-1 4.356862130056e-1 7.538316762655e-1 4.539842820358e-1 5.081418041903e-1 1.770567457267e-1 5.075620378152e-1 4.622460889379e-2 3.391837087603e-2 2.259209822890e-3 3.394665029052e-2 4.899530110830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995010146061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773258705352e-1 5.186293294969e-1 4.364039791159e-1 7.587014022493e-1 4.558467712900e-1 5.068588021476e-1 1.749373597170e-1 5.026395641256e-1 4.583400809812e-2 3.378248464467e-2 2.617606980894e-3 3.288055257067e-2 4.855241508942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016292867174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970280190266e-1 5.086898339480e-1 4.616853854063e-1 7.556304477240e-1 4.482774866389e-1 5.114233187568e-1 1.812419067126e-1 4.887450262302e-1 5.041399883929e-2 3.459958323330e-2 4.630459143163e-3 2.825603851986e-2 4.567136299544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037003858323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063534554357e-1 5.076398066718e-1 4.699754549707e-1 7.635426555922e-1 4.976360788615e-1 4.990403624024e-1 1.780917764982e-1 4.533589633223e-1 4.936563839327e-2 3.035019925279e-2 1.111976789516e-2 2.470322356471e-2 4.582647546245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972460558020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906093598362e-1 5.899809445778e-1 3.898815831962e-1 5.698730608812e-1 3.968778350128e-1 5.201183505011e-1 2.818368535302e-1 5.578234201682e-1 5.273984016970e-2 4.999413752725e-2 6.242943049025e-2 6.128125607044e-2 4.901448605818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997470287611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970401933587e-1 5.848955505848e-1 3.967776476638e-1 5.843978187170e-1 4.012506704989e-1 5.066115476179e-1 2.954234107746e-1 5.449038065409e-1 5.684313862487e-2 5.892112265592e-2 5.943140472455e-2 6.244877907696e-2 4.852519677218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024492056326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014921054432e-1 5.073349893000e-1 4.673033556286e-1 7.520771396259e-1 4.618023247651e-1 5.007492650978e-1 1.840596042273e-1 4.846817402157e-1 4.938409217155e-2 3.351815102513e-2 5.351208492559e-3 2.981039785867e-2 4.692768247470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988504375274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.038226580075e-1 5.786075139221e-1 4.011479692106e-1 6.007923287522e-1 3.822543731240e-1 5.352250103299e-1 2.916098079141e-1 5.178954306339e-1 5.252987416002e-2 5.597543272782e-2 5.563492863824e-2 5.870452133226e-2 5.430452652121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980938649545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890720742547e-1 5.879621015375e-1 3.883403803013e-1 5.530055631905e-1 4.098844171408e-1 5.426758211515e-1 3.074947250162e-1 5.152221467892e-1 4.698085330559e-2 6.420476495067e-2 6.979441216170e-2 5.252665533950e-2 5.377473440586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022014469244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029615276852e-1 5.034240767702e-1 4.708528293489e-1 7.604259816405e-1 4.545332225127e-1 4.729953172115e-1 1.858672331895e-1 5.083497899723e-1 4.604232511387e-2 2.587770435537e-2 6.348147044784e-3 3.558217030683e-2 4.875414409281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993825216571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775502937117e-1 5.180211708970e-1 4.576521209868e-1 7.523904011152e-1 4.397073536550e-1 4.934370404272e-1 1.819582545334e-1 5.077981308242e-1 4.769907402308e-2 3.083260322982e-2 3.777254570862e-3 3.645281643274e-2 4.654870216358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977339657262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924243822626e-1 5.883047723607e-1 3.841514442438e-1 5.715654453219e-1 4.170218784241e-1 5.478153734262e-1 2.847142613248e-1 5.148289843650e-1 4.726889366289e-2 6.101340533853e-2 6.447109999312e-2 4.983920279694e-2 5.392051374121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001476709984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057946298188e-1 5.776824510743e-1 4.019262787594e-1 5.959937467541e-1 3.978977547024e-1 5.317378304768e-1 2.955638652205e-1 5.112910342107e-1 5.164638816008e-2 5.836705448285e-2 6.048243588043e-2 5.884432908718e-2 5.424891135633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018869094477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000824639156e-1 5.045797851179e-1 4.981034067140e-1 7.510081595398e-1 4.495428282306e-1 4.465768462497e-1 1.939313172288e-1 5.146906857401e-1 4.478277068347e-2 2.391030283827e-2 8.167733945579e-3 3.585067696419e-2 4.764211730921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996257325694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820135162855e-1 5.172516927200e-1 4.484061026401e-1 7.525598441161e-1 4.497884048901e-1 4.985978308586e-1 1.795077033992e-1 5.045023575701e-1 4.709990926987e-2 3.215559381803e-2 3.333363564859e-3 3.380941552285e-2 4.723159103924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970604698800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832704037290e-1 5.918233671464e-1 3.942137059951e-1 5.625596019102e-1 3.923988551033e-1 5.458260876669e-1 2.960501140282e-1 5.270590472584e-1 4.860980612003e-2 5.817054396480e-2 6.508347805837e-2 5.319852663589e-2 5.234116118280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026111063693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062400032029e-1 5.064887672188e-1 4.377644456659e-1 7.619789903415e-1 5.051832673881e-1 5.152100432571e-1 1.793225683081e-1 4.536501111348e-1 4.852683508372e-2 3.134495572275e-2 1.047926118241e-2 2.386208574178e-2 4.605972944509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994279662973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800852879779e-1 5.162338529168e-1 4.562073305890e-1 7.482810330818e-1 4.398200254499e-1 5.021631812575e-1 1.865631295834e-1 4.990181534986e-1 4.919629778919e-2 3.515106736839e-2 3.672867644413e-3 3.260802436715e-2 4.527941144919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991313411724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780211159109e-1 5.194386415923e-1 4.462445658751e-1 7.530247745224e-1 4.480983708776e-1 5.037318348258e-1 1.767730490203e-1 5.023030586662e-1 4.772750215966e-2 3.324304087178e-2 2.996595941721e-3 3.306598102611e-2 4.664488043376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034345494942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138971068877e-1 5.006623612263e-1 4.604012058728e-1 7.541864447036e-1 4.832228728462e-1 5.023474161495e-1 1.917857617472e-1 4.670770198550e-1 4.868279229070e-2 2.900601307806e-2 1.123607029049e-2 2.628577309080e-2 4.555465690343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986287100950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.811253932204e-1 5.900416822756e-1 3.924693650534e-1 5.735212748750e-1 3.919958614074e-1 5.380603500942e-1 3.084929287784e-1 5.190109966748e-1 5.029941585855e-2 6.324780336350e-2 6.218924318819e-2 5.945811109592e-2 5.637467506483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021964111668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062357778931e-1 5.030193539045e-1 4.780998593333e-1 7.544184621687e-1 4.579774681886e-1 4.645559258255e-1 1.884242346677e-1 5.071309526660e-1 4.549510419778e-2 2.560268261888e-2 6.936416266030e-3 3.555238995180e-2 4.851548398569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019040070755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980984291966e-1 5.060737044959e-1 4.673235450954e-1 7.546978263295e-1 4.534443933784e-1 4.906830148692e-1 1.938726804676e-1 4.927194807329e-1 4.777805873650e-2 3.026157237251e-2 7.178675952309e-3 3.102786298284e-2 4.588082614509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012729650599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926507336735e-1 5.085235551816e-1 4.602240285916e-1 7.587076063991e-1 4.471244285303e-1 4.939657943839e-1 1.922358930240e-1 4.957903792371e-1 4.820557872453e-2 3.093767392964e-2 6.893754537126e-3 3.125241560682e-2 4.621780878023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989764653385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939624345696e-1 5.823612424176e-1 3.898929256666e-1 5.860305647371e-1 3.998038245397e-1 4.891208253078e-1 2.972185759529e-1 5.643472694712e-1 5.423447144780e-2 5.181251353783e-2 6.408050611378e-2 6.507136396814e-2 5.182813565477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992103521452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015042847174e-1 5.798266814140e-1 3.998298152532e-1 5.890072152604e-1 4.038340517516e-1 4.791502688554e-1 2.981868741927e-1 5.561257051405e-1 5.467872562159e-2 5.175300474762e-2 6.356820134294e-2 6.411097501397e-2 5.052771814112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006497563138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946617574765e-1 5.091901831593e-1 4.569036194618e-1 7.529304227902e-1 4.422832655680e-1 4.979263012896e-1 1.923617407982e-1 4.959707993052e-1 4.881768877582e-2 3.218996258335e-2 6.382456915037e-3 3.081057809012e-2 4.606878692446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018060551721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863879224584e-1 5.132975158310e-1 4.653905513017e-1 7.634322367262e-1 4.428380415897e-1 4.817078970874e-1 1.820708768224e-1 5.202426372762e-1 4.666564963929e-2 2.626722223168e-2 4.740558348289e-3 3.595207561002e-2 4.906736679873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997326365119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754607380733e-1 5.206092735992e-1 4.337028310201e-1 7.539874914340e-1 4.456190600549e-1 5.105896623917e-1 1.800968481239e-1 5.095423253972e-1 4.706781203655e-2 3.395754794654e-2 2.445902005847e-3 3.568552582197e-2 4.856134721400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995470995332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762218001737e-1 5.206399109750e-1 4.453342563982e-1 7.495737159547e-1 4.463624250444e-1 5.010445126770e-1 1.816974667104e-1 5.071255320037e-1 4.691751810822e-2 3.407010943108e-2 3.531306887542e-3 3.465013934900e-2 4.830230161932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016392949719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937246868076e-1 5.099378395577e-1 4.672056369006e-1 7.608670043068e-1 4.436554444291e-1 4.794064457221e-1 1.806077188821e-1 5.190878578102e-1 4.614415843484e-2 2.646715154240e-2 4.819952937869e-3 3.552469830027e-2 4.894435408782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995115551612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733600755959e-1 5.217575670565e-1 4.455919099327e-1 7.510471635369e-1 4.404737940779e-1 5.108335879142e-1 1.785414968684e-1 5.080639517704e-1 4.855703904902e-2 3.430163585570e-2 2.267937953689e-3 3.350230898918e-2 4.681708301164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991805103219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772247268923e-1 5.194597796743e-1 4.485540012906e-1 7.526943588373e-1 4.345122974885e-1 5.004724918434e-1 1.775635332177e-1 5.165506166519e-1 4.742477005194e-2 3.289806676925e-2 2.431884805807e-3 3.447799500765e-2 4.754058068807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996596368349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803985393604e-1 5.170244177558e-1 4.481679258850e-1 7.642250770182e-1 4.431587794410e-1 5.013520258021e-1 1.718697982148e-1 5.065077410919e-1 4.705279376176e-2 3.282168032683e-2 1.812485548826e-3 3.487096685211e-2 4.733413729048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998365889657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806115376220e-1 5.173018125518e-1 4.450195670822e-1 7.618322091940e-1 4.442233228339e-1 5.065646610969e-1 1.721503935507e-1 5.073507623303e-1 4.701274482867e-2 3.283633177698e-2 1.736680226089e-3 3.413980231844e-2 4.758606424478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021257009721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970647849200e-1 5.077158899986e-1 4.702286849937e-1 7.632934622199e-1 4.458674520139e-1 5.010423517101e-1 1.786508900328e-1 4.924545347599e-1 5.011718781869e-2 3.478280135098e-2 4.908054451447e-3 2.897050485360e-2 4.616041059775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993432836952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749241873637e-1 5.196393480821e-1 4.373167020116e-1 7.541713775592e-1 4.528680809018e-1 5.109640014095e-1 1.809115750314e-1 4.977474885028e-1 4.750320302122e-2 3.556500289792e-2 2.918638822607e-3 3.180892343366e-2 4.709430791442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017047241367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969720540013e-1 5.068795414488e-1 4.587489863377e-1 7.466454161795e-1 4.785314278874e-1 5.034863745603e-1 1.942476430275e-1 4.698082739010e-1 4.740383357250e-2 3.207032953369e-2 7.893181516479e-3 2.832644968280e-2 4.603372971837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999346616346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.068201517373e-1 5.760772993384e-1 4.037592172471e-1 6.011864337008e-1 3.953329837077e-1 5.025246532444e-1 2.935220544241e-1 5.405034391254e-1 5.782635273880e-2 6.059495354936e-2 5.634559534501e-2 5.587581137751e-2 4.897767081027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020907630758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855074991023e-1 5.157280165082e-1 4.700956849133e-1 7.542305013725e-1 4.713130306419e-1 4.953060950895e-1 1.884855667843e-1 4.769935407908e-1 4.869778169790e-2 3.365631132684e-2 7.198703701962e-3 2.723461040854e-2 4.646028841949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976470612673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938964515400e-1 5.873187204011e-1 4.217240889497e-1 5.579885125068e-1 3.866405921000e-1 4.996323938302e-1 2.941794917666e-1 5.582949427715e-1 5.116888108275e-2 4.614735235008e-2 6.855515636825e-2 6.413993013122e-2 4.678409887483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004243288963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015930646325e-1 5.785276948193e-1 3.921564668984e-1 6.067982834767e-1 3.917085318154e-1 5.095691550337e-1 2.950385235816e-1 5.428192789153e-1 6.010641865726e-2 6.425528761713e-2 5.539486460501e-2 5.606378641144e-2 5.021193249954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017683532780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969022920425e-1 5.068213940982e-1 4.552000932570e-1 7.517249715858e-1 4.833138078858e-1 5.069032899623e-1 1.906762859397e-1 4.653699235422e-1 4.756323847004e-2 3.287197153379e-2 7.487676670334e-3 2.730541409240e-2 4.554317370030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993229387235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832462250187e-1 5.164975523850e-1 4.508870069095e-1 7.611450157904e-1 4.423819726314e-1 5.000235986785e-1 1.716886172445e-1 5.067046766463e-1 4.737720248862e-2 3.169212775250e-2 2.236023041133e-3 3.224338539380e-2 4.710598325453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991460224221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768448930110e-1 5.195489190550e-1 4.368265091180e-1 7.474315593443e-1 4.493870348071e-1 5.091913796135e-1 1.832414226811e-1 5.046516798100e-1 4.621973946801e-2 3.307144308669e-2 2.893112772242e-3 3.343859735449e-2 4.871393409945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995045631492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806360755427e-1 5.180633338002e-1 4.407601511588e-1 7.503176905954e-1 4.527636813565e-1 5.050701372103e-1 1.804694190608e-1 5.028624929862e-1 4.566519565264e-2 3.307125060123e-2 3.535462825742e-3 3.322848519758e-2 4.860225550391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993910665510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766244311754e-1 5.191980004134e-1 4.486159279826e-1 7.539785396440e-1 4.373531053028e-1 5.075513295809e-1 1.776905625954e-1 5.078424511712e-1 4.825914776930e-2 3.344025131546e-2 2.681043546411e-3 3.373376213438e-2 4.694211287849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995438199178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836411606136e-1 5.158905054719e-1 4.490091614913e-1 7.627766336741e-1 4.496140307566e-1 4.986157496363e-1 1.707743241474e-1 5.039755136377e-1 4.644270329180e-2 3.242402381289e-2 2.121076156542e-3 3.238364995251e-2 4.776966653541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995790720400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829742584409e-1 5.166109152427e-1 4.467976215474e-1 7.606417854760e-1 4.477529168523e-1 5.047719845711e-1 1.720198759568e-1 5.035691283651e-1 4.716766434039e-2 3.199897774452e-2 1.911916615481e-3 3.228838118497e-2 4.728529406227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994504944717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802394518896e-1 5.171733975237e-1 4.494179475544e-1 7.543773874877e-1 4.467559136794e-1 5.016625838285e-1 1.797893619093e-1 5.018511631264e-1 4.759736150100e-2 3.224875542252e-2 3.259772389479e-3 3.359625970224e-2 4.653558870283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018676086024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007218977162e-1 5.058842186751e-1 4.795554875421e-1 7.495129783632e-1 4.484417298063e-1 4.669185655979e-1 1.894798651793e-1 5.154520268805e-1 4.568702454610e-2 2.519845100616e-2 6.892266031893e-3 3.659540731855e-2 4.833616736046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995879519423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776864283296e-1 5.191301784794e-1 4.436094171660e-1 7.554701567422e-1 4.471337216739e-1 5.062390620665e-1 1.778943792070e-1 5.041918576919e-1 4.777360223118e-2 3.335881795017e-2 2.444101815326e-3 3.394677123052e-2 4.700102483931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995204517958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814407132871e-1 5.169096394706e-1 4.520714152479e-1 7.574200516675e-1 4.405570080344e-1 5.007738589617e-1 1.767428206869e-1 5.054019918846e-1 4.779358990328e-2 3.349142802721e-2 2.863898643984e-3 3.308656308542e-2 4.665153905798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018704531665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988648057985e-1 5.069014860688e-1 4.512951695124e-1 7.584939851306e-1 4.749068548671e-1 5.011169844985e-1 1.848179741354e-1 4.805323930393e-1 4.740278408560e-2 3.260199004163e-2 5.798741675959e-3 2.889395571481e-2 4.707740709646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991163659982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919798444356e-1 5.885470320878e-1 3.827626465865e-1 5.905174884813e-1 3.992801749738e-1 5.464018454725e-1 2.889394821600e-1 5.179588818647e-1 5.027691944558e-2 6.214265958018e-2 5.849032613185e-2 5.833749613135e-2 5.552886263063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994885264128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743384300465e-1 5.205461693620e-1 4.501069018328e-1 7.572011104769e-1 4.407020802546e-1 4.977704299347e-1 1.800813218538e-1 5.076625079414e-1 4.752198729827e-2 3.413239138078e-2 2.262346204236e-3 3.527603956159e-2 4.728354798050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009052632754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878772950590e-1 5.131060169361e-1 4.692653343233e-1 7.554821864118e-1 4.460955041186e-1 4.715228196668e-1 1.851415247010e-1 5.187858892086e-1 4.585157768823e-2 2.555027396701e-2 6.185318777231e-3 3.531648591152e-2 4.887240598454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970462582059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942868332780e-1 5.879455514927e-1 4.018807641662e-1 5.703963872707e-1 3.854820320228e-1 5.421619957841e-1 2.825367061573e-1 5.302108848442e-1 4.937829854653e-2 5.590804052459e-2 6.314404104484e-2 5.584291864184e-2 5.128812828536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038086717186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154391353390e-1 4.982185112666e-1 4.772344690322e-1 7.694305334768e-1 4.706682068227e-1 4.684867546122e-1 1.828195202325e-1 4.950195772996e-1 4.673710463521e-2 2.645446549262e-2 9.743236271972e-3 2.994134860804e-2 4.789385409654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024382783379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932633359266e-1 5.104461375122e-1 4.501036654014e-1 7.660344075402e-1 4.775330254681e-1 4.997215753344e-1 1.784439703266e-1 4.831345139470e-1 4.703484140044e-2 3.681012588451e-2 5.824804542208e-3 2.808511405680e-2 4.794726603818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006396847689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804343171776e-1 5.152379197223e-1 4.484540130557e-1 7.737531864700e-1 4.561342619307e-1 4.964848528129e-1 1.729512598391e-1 4.970175073351e-1 4.627971666930e-2 3.413141280683e-2 1.964039042949e-3 3.572179707170e-2 4.783256375452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000033996337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796310117956e-1 5.164586361286e-1 4.475828624732e-1 7.539760649665e-1 4.512044582485e-1 4.967636720644e-1 1.834446458846e-1 5.031844030022e-1 4.669515740829e-2 3.454183377795e-2 3.091336129752e-3 3.594353885965e-2 4.751637559766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993165787173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746365256967e-1 5.211118734592e-1 4.430500022336e-1 7.470736346737e-1 4.384823971182e-1 5.126966873188e-1 1.818711064071e-1 5.071093914365e-1 4.909984282266e-2 3.381532669220e-2 2.399984674164e-3 3.515609182184e-2 4.666292281827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983400262760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940619878751e-1 5.841118524761e-1 3.884063670899e-1 5.908471846516e-1 3.925532414075e-1 5.467603944169e-1 2.869527195149e-1 5.201589475872e-1 5.034356255977e-2 5.959862868252e-2 6.033953870621e-2 5.577235226490e-2 5.349348552796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987895052803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922754811202e-1 5.851283167919e-1 3.871557543216e-1 5.814447265380e-1 3.954929935338e-1 5.470714346769e-1 2.951946158430e-1 5.189311233974e-1 5.066439172760e-2 6.172234131990e-2 6.357578027921e-2 5.603045795139e-2 5.320763530257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011879064428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887950017756e-1 5.127327536550e-1 4.660010494768e-1 7.587554587194e-1 4.375131421892e-1 4.760382376389e-1 1.832268153195e-1 5.269068242281e-1 4.650131636427e-2 2.571522028144e-2 4.981140675844e-3 3.554884521759e-2 4.916325888607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996713050187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757123288243e-1 5.193900024329e-1 4.457636623113e-1 7.528723697841e-1 4.429760280844e-1 5.072178754884e-1 1.798674361178e-1 5.081132776491e-1 4.781173048678e-2 3.330886102133e-2 2.444985990899e-3 3.429425560390e-2 4.694023639203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997788464926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796796511688e-1 5.180182639187e-1 4.432446518831e-1 7.589499221973e-1 4.439256744278e-1 5.069077139716e-1 1.753240925563e-1 5.081080376504e-1 4.717566670840e-2 3.307930098702e-2 1.824965547513e-3 3.354313558270e-2 4.800738832626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012828218562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914922708519e-1 5.101820874849e-1 4.432357703826e-1 7.589838011074e-1 4.703030140558e-1 5.118544637694e-1 1.829190870094e-1 4.826484960244e-1 4.769886986822e-2 3.347164042437e-2 5.126838755732e-3 2.776144561190e-2 4.715043321646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995149389179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754016119920e-1 5.203797659446e-1 4.449296199152e-1 7.539657388324e-1 4.418184981614e-1 5.119413798701e-1 1.771571317825e-1 5.046256751328e-1 4.880506724349e-2 3.406838796070e-2 2.320844108749e-3 3.328486194947e-2 4.645080628606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993440658737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804396696663e-1 5.182569574258e-1 4.397351401175e-1 7.528321716002e-1 4.501796118253e-1 5.058038222441e-1 1.778363525069e-1 5.047208851962e-1 4.593279581727e-2 3.337126909545e-2 2.930937398408e-3 3.273142159888e-2 4.866962424519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984168824973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944403701581e-1 5.834392851915e-1 4.213666732911e-1 5.641376140547e-1 3.926330992849e-1 4.957798696171e-1 2.971820055681e-1 5.549130196358e-1 5.213295396003e-2 4.785002043604e-2 6.908412633940e-2 6.421779088001e-2 4.699199655617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016892836520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958159712200e-1 5.095976158449e-1 4.646915903005e-1 7.544588074079e-1 4.654995943732e-1 4.982250388712e-1 1.853662295593e-1 4.822151401024e-1 4.741707675964e-2 3.200762876545e-2 6.780902845506e-3 2.820670539276e-2 4.661053507767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997710054816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778017428866e-1 5.186838686527e-1 4.434607209328e-1 7.594457336861e-1 4.434020958676e-1 5.074830867133e-1 1.745943715923e-1 5.087323685229e-1 4.763252206821e-2 3.465623602993e-2 1.628737473475e-3 3.263682225087e-2 4.755174813932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001938978220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821923261842e-1 5.152901341535e-1 4.475764109970e-1 7.667133814445e-1 4.451861041777e-1 5.046714930707e-1 1.737814786755e-1 5.021192261704e-1 4.816744154963e-2 3.539470543373e-2 1.926230277718e-3 3.260639544310e-2 4.631365064227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995437176931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761901038919e-1 5.190040318762e-1 4.375799481029e-1 7.551196722981e-1 4.489814614563e-1 5.128813380021e-1 1.786904087536e-1 5.008966080180e-1 4.773851798011e-2 3.598237682030e-2 2.487981888877e-3 3.272669123948e-2 4.715803660294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019772736673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979030024701e-1 5.059705275476e-1 4.671762188545e-1 7.669887719020e-1 4.527947841142e-1 5.004882112144e-1 1.797659244429e-1 4.857520144762e-1 4.930159077383e-2 3.325886026622e-2 5.780762098943e-3 2.911537347532e-2 4.547669503708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003270496098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826858869940e-1 5.159282504335e-1 4.497825208001e-1 7.623699722357e-1 4.439190095292e-1 5.086400853206e-1 1.731355211863e-1 5.006136942009e-1 4.949726371572e-2 3.673339409774e-2 1.930524562082e-3 3.265885680653e-2 4.537551621545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998763324240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793157759133e-1 5.179490861629e-1 4.447679771394e-1 7.634991737674e-1 4.529390484466e-1 5.031032191497e-1 1.710594693604e-1 5.017888851989e-1 4.716479934056e-2 3.587066069950e-2 1.772937682130e-3 3.212649827770e-2 4.740579310201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014522064434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925979779791e-1 5.104850854807e-1 4.435397224022e-1 7.513464724887e-1 4.773902217601e-1 5.106164681517e-1 1.866265225247e-1 4.800808971295e-1 4.746089278656e-2 3.357866276500e-2 6.286581017915e-3 2.742447323324e-2 4.708808671477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998137936242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811260729386e-1 5.166440440150e-1 4.404522182402e-1 7.597739841856e-1 4.428531318846e-1 5.073609041416e-1 1.752347223627e-1 5.104678839425e-1 4.676385532976e-2 3.333080260482e-2 1.809689131821e-3 3.389856261982e-2 4.842206484459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996541571372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815268052124e-1 5.169284028943e-1 4.422100141186e-1 7.614357254163e-1 4.458161001172e-1 5.058482424702e-1 1.718895104420e-1 5.076675726601e-1 4.705351266210e-2 3.339467935883e-2 1.739309288312e-3 3.321500765700e-2 4.781668907444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998133050445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787009196604e-1 5.179744553598e-1 4.423879090260e-1 7.573194415308e-1 4.420839529614e-1 5.082412429486e-1 1.774871443002e-1 5.097558367860e-1 4.776924536464e-2 3.281028906097e-2 2.024798257765e-3 3.432024483416e-2 4.725757035429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988090225613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915365673413e-1 5.843581942466e-1 4.074260438680e-1 5.854571047064e-1 3.917200399519e-1 5.335024973034e-1 2.948199733886e-1 5.187301498533e-1 5.090315772771e-2 5.822832404476e-2 5.896160730218e-2 5.925415165519e-2 5.319241422350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980758328953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854885039340e-1 5.884833697324e-1 3.828990246484e-1 5.755852609551e-1 3.959556436200e-1 5.519208303241e-1 2.947257839191e-1 5.238310186456e-1 4.856868668537e-2 6.254783804017e-2 6.525569363007e-2 5.217955159451e-2 5.331712322388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017691786500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927449126094e-1 5.089244301179e-1 4.620284088757e-1 7.631138854095e-1 4.478103745481e-1 4.819402019464e-1 1.821253644249e-1 5.176184900874e-1 4.691283378390e-2 2.651937877569e-2 4.864674228957e-3 3.430571835908e-2 4.878311333328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994364209824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723190351207e-1 5.210656516589e-1 4.460161069234e-1 7.494100606914e-1 4.338914485708e-1 5.078339972360e-1 1.812325956219e-1 5.147841959432e-1 4.840304100536e-2 3.509805803356e-2 2.219295809007e-3 3.484757018634e-2 4.724315302314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021130049177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005949216216e-1 5.070871109534e-1 4.622469876344e-1 7.640921265439e-1 4.537565611168e-1 4.816694290911e-1 1.746324813770e-1 5.130772115212e-1 4.626454961942e-2 2.677455918000e-2 3.416900307419e-3 3.724804891457e-2 5.026916129662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017891726032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966581422433e-1 5.081002224246e-1 4.425010324744e-1 7.650623983374e-1 4.693997555996e-1 5.125352134471e-1 1.781682604361e-1 4.825231623073e-1 4.902701501809e-2 3.384938108861e-2 4.111315704157e-3 2.889692474272e-2 4.705890220842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995636657564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757739963207e-1 5.198444630959e-1 4.494053879027e-1 7.562700552504e-1 4.376987665367e-1 5.063182849109e-1 1.781450865458e-1 5.076447449732e-1 4.834372985113e-2 3.416025138986e-2 2.317306836904e-3 3.341463868788e-2 4.629994526234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999174563571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767603034551e-1 5.184805080499e-1 4.418810325304e-1 7.626349534845e-1 4.465138868998e-1 5.082935169996e-1 1.738671649765e-1 5.067574952659e-1 4.766711541522e-2 3.438429169593e-2 1.987873499391e-3 3.234778049186e-2 4.759864080716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993052431596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859860673873e-1 5.851754530836e-1 4.082422872529e-1 5.807246361133e-1 3.872208790181e-1 5.319826089637e-1 3.065222292123e-1 5.184786839639e-1 5.186314413098e-2 6.122830994966e-2 6.131946238201e-2 6.040319818868e-2 5.390547194903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015725691634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980952647090e-1 5.075139502099e-1 4.533101241642e-1 7.541257539727e-1 4.704487591770e-1 5.019229666757e-1 1.838680502495e-1 4.839221815460e-1 4.763733381381e-2 3.310269479879e-2 5.422374618942e-3 2.904318785354e-2 4.731304984514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989907096589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763158636780e-1 5.203656054917e-1 4.435922786877e-1 7.514448185694e-1 4.408008161692e-1 5.073111031022e-1 1.786381314751e-1 5.079809716572e-1 4.796713367406e-2 3.309537790024e-2 2.604718186684e-3 3.286427904130e-2 4.692599895627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992977874316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774376310483e-1 5.184234876411e-1 4.533590060726e-1 7.519157315331e-1 4.354895922815e-1 5.000731195211e-1 1.814997709774e-1 5.119579692716e-1 4.779858445023e-2 3.203961123059e-2 3.053541291599e-3 3.337032893593e-2 4.655950006081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017153515766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937425270121e-1 5.096696067953e-1 4.417929703418e-1 7.524202849831e-1 4.767446854891e-1 5.117644398451e-1 1.881559304529e-1 4.808503379996e-1 4.756657518619e-2 3.383988508878e-2 6.476491709906e-3 2.696401025272e-2 4.716577060968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978260508756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876501132756e-1 5.869807095012e-1 3.828527473293e-1 5.729605165603e-1 4.039184785961e-1 5.490172351127e-1 2.970764171513e-1 5.177122922802e-1 4.875633726136e-2 6.130079868997e-2 6.578527302872e-2 5.208925225764e-2 5.216033771161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015103601162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956121713698e-1 5.088562851297e-1 4.688845947328e-1 7.596482981509e-1 4.459537439085e-1 4.771393840403e-1 1.797944386852e-1 5.175244808258e-1 4.650627574152e-2 2.608311549160e-2 5.219371056468e-3 3.535973736254e-2 4.852170466652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997606857810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781205800074e-1 5.187627623603e-1 4.422400677754e-1 7.568562742484e-1 4.421536820716e-1 5.081884590173e-1 1.784126487684e-1 5.064372648168e-1 4.824893192342e-2 3.374850269467e-2 2.355315225938e-3 3.492065229948e-2 4.716171660097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995758249193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743628673432e-1 5.205423268548e-1 4.408116283204e-1 7.569927622850e-1 4.451844623649e-1 5.120141164745e-1 1.754948040962e-1 5.078734891184e-1 4.789547809130e-2 3.263284086749e-2 1.871519352763e-3 3.275451914480e-2 4.732743487916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997527516429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762732612822e-1 5.190820863357e-1 4.430408151468e-1 7.536309247464e-1 4.433981929777e-1 5.064437158266e-1 1.813194918790e-1 5.097162529968e-1 4.693110360939e-2 3.306099878766e-2 2.628792396775e-3 3.394528546695e-2 4.805659497666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000419645925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787828971581e-1 5.174192698124e-1 4.530567108065e-1 7.558446209087e-1 4.408187208949e-1 4.982287952721e-1 1.800417326737e-1 5.102847926291e-1 4.733243415484e-2 3.294962523360e-2 3.101816082348e-3 3.528131232552e-2 4.727691797299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017844750415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949770628127e-1 5.082171311388e-1 4.718716882375e-1 7.551384165928e-1 4.464582642145e-1 4.727905738072e-1 1.848641108419e-1 5.209424500729e-1 4.582007544455e-2 2.619270229164e-2 5.582480744189e-3 3.602730063064e-2 4.896249358570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994789714778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766448344036e-1 5.198528739035e-1 4.386976224338e-1 7.499088855780e-1 4.465187165488e-1 5.071978166967e-1 1.798232862839e-1 5.103863541059e-1 4.637971773889e-2 3.314422754793e-2 2.619442221397e-3 3.444625406462e-2 4.916968325112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993611899340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780809012644e-1 5.187770199070e-1 4.434059028876e-1 7.569561082584e-1 4.403241583981e-1 5.094333702723e-1 1.738473427233e-1 5.103867138581e-1 4.790250182748e-2 3.246649367569e-2 1.908870324285e-3 3.305337231812e-2 4.706914362472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998622422045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809425148826e-1 5.164497620994e-1 4.515655758074e-1 7.591002478891e-1 4.445740727178e-1 5.016301762089e-1 1.763034402912e-1 5.043969211831e-1 4.765398768252e-2 3.224518478893e-2 2.589032870761e-3 3.449241129410e-2 4.667909432898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997482648993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823635614985e-1 5.165584627219e-1 4.427971501996e-1 7.633602329776e-1 4.452195173501e-1 5.059987831211e-1 1.715223916134e-1 5.074132634336e-1 4.732577158157e-2 3.255252686421e-2 2.030170335472e-3 3.284106543966e-2 4.749975185633e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984568539861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192288808343e0 4.132279162256e-1 1.155862890113e0 1.138156731070e0 1.869431934161e0 1.526740562135e-1 7.956043021680e-2 -6.533234441051e-2 5.186357443961e-3 1.723114460358e-2 1.289670388889e-2 9.793790004364e-3 3.590121986481e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982373523024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196124020001e0 4.110299389128e-1 1.694997481686e0 1.133014737919e0 1.337398735210e0 -1.167675655803e-2 7.611641095171e-2 9.755609764038e-2 3.966250128830e-3 1.134179217702e-2 1.276977946045e-2 1.508494117898e-2 4.650094315383e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968580285641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177514978935e0 4.215984481405e-1 1.688612765685e0 1.127365327311e0 1.325102462236e0 -5.758718290819e-3 8.001657179960e-2 1.054897674667e-1 4.000211706851e-3 1.159510601780e-2 1.313955384066e-2 1.533083993988e-2 4.572970852282e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986979901313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195819854291e0 4.105711841185e-1 1.158244351829e0 1.144220923359e0 1.863864873152e0 1.497928625109e-1 7.963539195600e-2 -6.415259939982e-2 5.518020189144e-3 1.717555523761e-2 1.280260881895e-2 9.739777828708e-3 3.747097422215e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003656971154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241060340409e0 3.865399785737e-1 1.701339076560e0 1.133602992200e0 1.358861489214e0 -1.876721574570e-2 7.289509454445e-2 8.180981145402e-2 3.914242974295e-3 1.090079975047e-2 1.227609971487e-2 1.453269314197e-2 4.691568362817e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980708692654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195079641905e0 4.109186850532e-1 1.691399573348e0 1.127638393082e0 1.334673525328e0 -7.783692480789e-3 7.867564718657e-2 1.014461011186e-1 4.268988339996e-3 1.131156094088e-2 1.320099642840e-2 1.499402512540e-2 4.885247278562e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997393185552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232106492328e0 3.921808900757e-1 1.175117696918e0 1.137896314696e0 1.870882397000e0 1.372397574825e-1 7.354199196147e-2 -6.826922775103e-2 4.863705043062e-3 1.661047296727e-2 1.251661971514e-2 9.100888261078e-3 3.605186855399e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989987867465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214951128716e0 4.025971526573e-1 1.648270518872e0 1.127731311832e0 1.392947111516e0 -1.132101926347e-3 7.746463856610e-2 7.868213160536e-2 3.850782567753e-3 1.160965774229e-2 1.253164543821e-2 1.550123706001e-2 4.982652819084e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960381966336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176673055709e0 4.228640541852e-1 1.145199333574e0 1.109349989528e0 1.840042614263e0 1.781090206280e-1 8.477543250521e-2 -4.736058662595e-2 5.276868808883e-3 1.722730720280e-2 1.462924010150e-2 9.494378549677e-3 4.101257907875e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980409694320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198726032447e0 4.108323948902e-1 1.660290483872e0 1.124736203541e0 1.365709612228e0 -7.304596760839e-4 8.210550369843e-2 8.949946754953e-2 4.068414936391e-3 1.161627928219e-2 1.273662198353e-2 1.585349988255e-2 4.965639685700e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980155410981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205255881425e0 4.080717133453e-1 1.677688458615e0 1.113058774148e0 1.373302133481e0 -6.420236117964e-3 7.706089900715e-2 8.476662165839e-2 3.706914254166e-3 1.146974102755e-2 1.253048953790e-2 1.520905849606e-2 4.454962103190e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982562202545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199370065186e0 4.095531575384e-1 1.703192021236e0 1.114107922003e0 1.343162825628e0 -1.234090779217e-2 7.792283494306e-2 9.945789203065e-2 4.075215060310e-3 1.129287569988e-2 1.302123940739e-2 1.498869385846e-2 4.758367746096e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968646892210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187144113821e0 4.169412989656e-1 1.679399318184e0 1.110918255664e0 1.340883417029e0 -3.271756822244e-3 8.181842342927e-2 1.056441494229e-1 4.233859932929e-3 1.151251086612e-2 1.332402796280e-2 1.515806850859e-2 4.941205246413e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967529319256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184353157350e0 4.186136949875e-1 1.677038468742e0 1.107671220826e0 1.342741177312e0 -8.592786294006e-4 8.242150636142e-2 1.063424101194e-1 4.097370763461e-3 1.151555468344e-2 1.352427569848e-2 1.517741796247e-2 4.892343079396e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003707521486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240575477111e0 3.873597288570e-1 1.696164926522e0 1.136502994538e0 1.364099499733e0 -1.744871324285e-2 7.181603724771e-2 7.857088902406e-2 3.791270725966e-3 1.097477080599e-2 1.220952224697e-2 1.447667984547e-2 4.614438071864e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994272519010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226492016837e0 3.946779391225e-1 1.183255170797e0 1.125843670561e0 1.864258452147e0 1.432111253876e-1 7.422694739272e-2 -6.488813988658e-2 5.060503645946e-3 1.645804427885e-2 1.283334388968e-2 9.083888151770e-3 3.759556685164e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.070806413078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.349545855780e0 3.249386323964e-1 1.310713272828e0 1.126015551622e0 1.899660460864e0 7.161082755512e-2 4.346939885549e-2 -9.511463338430e-2 3.989857026386e-3 1.433913552115e-2 1.103179614815e-2 7.852651213852e-3 2.753606651678e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970174470976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185480647091e0 4.173581331288e-1 1.683263265148e0 1.118257607699e0 1.333844460491e0 -3.081594154758e-3 7.998127833521e-2 1.059994812527e-1 4.194358947148e-3 1.150858187121e-2 1.343126261370e-2 1.516962862365e-2 4.767359928624e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.807291037727e-2" y3="-1.248436703869e-2" z3="6.198901274970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189400335027e0" y3="6.998964360709e-1" z3="-8.956485427496e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.176000917095e0" y3="2.134959048371e0" z3="-2.569589320233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477650107082e-2" y3="2.887223834465e0" z3="7.044548130975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504362545727e0" y3="-1.584153719906e-4" z3="1.288246436586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273798038107e0" y3="6.963008904336e-1" z3="-1.855268309971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274615018479e0" y3="2.200094795470e0" z3="-1.077507524286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510582130532e0" y3="2.868526852402e0" z3="2.134334365105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941211308196e0" y3="-5.848546300748e-5" z3="1.332677743424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705176490970e0" y3="7.100182215628e-1" z3="8.775843169908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682982458895e0" y3="2.135204816562e0" z3="1.015255767008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904227973906e0" y3="2.885454931005e0" z3="-1.047122862687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359690008388e0" y3="-3.295820555499e-2" z3="2.788942252355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165235182305e0" y3="6.798476858329e-1" z3="8.502782990423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200005356812e0" y3="2.128311610928e0" z3="-2.321324826553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390906827231e0" y3="2.864462426882e0" z3="1.197392992519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871899170203e0" y3="-2.077904442489e-2" z3="1.099968924200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618622858615e0" y3="6.752618046236e-1" z3="-1.984962164003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630961367884e0" y3="2.144352415955e0" z3="-1.954969258715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861549201718e0" y3="2.844292690722e0" z3="2.975906266027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230320569371e1" y3="-2.084925908189e-2" z3="2.630363721012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106022996336e1" y3="6.893802521000e-1" z3="2.264258629001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581463560e1" y3="2.132618173386e0" z3="2.804745714908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226916003186e1" y3="2.862308988572e0" z3="2.697142483326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472659598403e1" y3="4.081205907118e-3" z3="1.129943663028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351883959875e1" y3="6.867791389117e-1" z3="1.519441846781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348516677631e1" y3="2.139304042783e0" z3="-7.550573436262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476073112520e1" y3="2.899625943952e0" z3="-9.327624895855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725457307219e1" y3="-1.734525377486e-2" z3="-2.475815959042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595267479036e1" y3="7.457700025189e-1" z3="-2.853183745464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599405486101e1" y3="2.167649857247e0" z3="3.253242797963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718914868103e1" y3="2.831531477605e0" z3="1.364551669560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969431739278e1" y3="1.864404927673e-2" z3="8.899712369119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847060079865e1" y3="7.419221954929e-1" z3="2.478231923551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842793738657e1" y3="2.115816335963e0" z3="6.811534431898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963923823126e1" y3="2.878124043208e0" z3="-1.408376565894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115754510070e-2" y3="4.256118297844e0" z3="2.563322767851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234173881364e0" y3="4.970759084432e0" z3="2.529906529436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228949917346e0" y3="6.397455177255e0" z3="3.171278681313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.318832670153e-3" y3="7.100418809425e0" z3="3.491346406711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496306904265e0" y3="4.283838263339e0" z3="3.691609908657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251790482191e0" y3="4.989749880146e0" z3="3.701407888149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237630326679e0" y3="6.391150817955e0" z3="3.837822576499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472478166943e0" y3="7.119668869632e0" z3="3.445715042790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942188290059e0" y3="4.292082140356e0" z3="2.542565847849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720320542843e0" y3="4.991792925666e0" z3="3.846487629178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725199314436e0" y3="6.419766763190e0" z3="2.964729779870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930524734944e0" y3="7.077813252286e0" z3="8.113957045597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391084365417e0" y3="4.235494441017e0" z3="2.640377009640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155621156834e0" y3="4.967492347500e0" z3="2.582009402399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170898236281e0" y3="6.389500675068e0" z3="1.807801515329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394511659641e0" y3="7.056715367071e0" z3="7.682646343989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841370202086e0" y3="4.250298886346e0" z3="4.023676013658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615326076413e0" y3="4.962912776289e0" z3="3.656720379427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618211570854e0" y3="6.364435788193e0" z3="2.476104572838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849899320611e0" y3="7.062925896251e0" z3="1.947188661498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782727835e1" y3="4.256856434927e0" z3="3.623411647205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106803223369e1" y3="4.966428554522e0" z3="4.335223655133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105066116323e1" y3="6.388122727045e0" z3="3.518146459832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228944364154e1" y3="7.102918140015e0" z3="3.089308978974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474562047599e1" y3="4.305357018108e0" z3="2.436397125023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352313539998e1" y3="4.981623674412e0" z3="3.509219730614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351834539425e1" y3="6.389980992293e0" z3="4.107210601011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475246746751e1" y3="7.091772097724e0" z3="3.723770095652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721614501234e1" y3="4.269570821338e0" z3="1.879417282495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597420291484e1" y3="4.988729050074e0" z3="2.492896215700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596355622843e1" y3="6.388567111892e0" z3="2.879290666010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716302323714e1" y3="7.113021871751e0" z3="-6.010986363502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966455723230e1" y3="4.286604567467e0" z3="1.825628506465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842695168958e1" y3="4.949972552593e0" z3="1.712504732311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845992116061e1" y3="6.373995295102e0" z3="-1.123232985519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969507283644e1" y3="7.100994301010e0" z3="1.412223337008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.498402885687e-2" y3="8.491930777420e0" z3="2.008969348991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223145486140e0" y3="9.207398643258e0" z3="1.958623473562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227458119440e0" y3="1.065038602471e1" z3="1.946369173599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.361216581993e-2" y3="1.138122351840e1" z3="9.160182511493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457998150240e0" y3="8.488886847626e0" z3="1.759007020889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219941358995e0" y3="9.185949260069e0" z3="-5.066641877683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240111861160e0" y3="1.067173050072e1" z3="-1.586796005369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511324393991e0" y3="1.135330099696e1" z3="1.634944496557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923942004657e0" y3="8.476061654755e0" z3="-3.361440284270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648404588190e0" y3="9.226597161961e0" z3="-2.203886130802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713118334818e0" y3="1.065829821368e1" z3="9.265675500944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930876351794e0" y3="1.133788095082e1" z3="2.823225390962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434398021423e0" y3="8.491049173262e0" z3="-2.204128852305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178531746842e0" y3="9.264063695439e0" z3="-3.326456334089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173414897601e0" y3="1.066586304677e1" z3="1.402363516141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378710179679e0" y3="1.133531436398e1" z3="2.976585113006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854022387785e0" y3="8.467395877456e0" z3="-1.869393584290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650677174511e0" y3="9.240010402615e0" z3="4.316169490525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629082375291e0" y3="1.061442249361e1" z3="2.079850209148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866811172330e0" y3="1.134474272279e1" z3="2.454210593049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231458770535e1" y3="8.457861449347e0" z3="4.278827990601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112359995692e1" y3="9.224969040256e0" z3="-2.842472113247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108073894744e1" y3="1.066019818265e1" z3="5.162016861857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229254957953e1" y3="1.135857612256e1" z3="1.554771760966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477628629623e1" y3="8.492709748521e0" z3="1.191895153784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354692486999e1" y3="9.146616261573e0" z3="-2.190727524946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352651385790e1" y3="1.069761581517e1" z3="-2.083161272472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477148225056e1" y3="1.137657489294e1" z3="5.952687251654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720659163726e1" y3="8.546109260244e0" z3="1.558676119619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597452641161e1" y3="9.223759553990e0" z3="9.536179542002e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599148607997e1" y3="1.064910530556e1" z3="5.039140970757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721572947685e1" y3="1.132591277446e1" z3="1.615918184669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966910592304e1" y3="8.503802151069e0" z3="1.714136492170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842223430203e1" y3="9.214269407253e0" z3="1.895689480047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843500663726e1" y3="1.064272679707e1" z3="2.599482430067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967183752148e1" y3="1.135353900989e1" z3="2.683824258668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608521837729e-3" y3="1.275840511259e1" z3="9.558460312335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205582355528e0" y3="1.349358284817e1" z3="1.939559793055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216685144148e0" y3="1.489325499551e1" z3="5.585679191756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.260520765540e-2" y3="1.560146202426e1" z3="-3.696623395958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515495645206e0" y3="1.273990428526e1" z3="2.722623075128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292705164285e0" y3="1.341635902318e1" z3="-1.367760677321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291048275257e0" y3="1.489054778744e1" z3="-3.564261077034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494622096207e0" y3="1.560630358637e1" z3="5.560919746340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937135458556e0" y3="1.274970323663e1" z3="4.458574483845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700124490506e0" y3="1.346259273057e1" z3="3.579185049067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695653756220e0" y3="1.489365574138e1" z3="2.495528367267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922084317155e0" y3="1.559828381331e1" z3="2.663475731985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398167513036e0" y3="1.275725126536e1" z3="4.265090032559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165396413442e0" y3="1.346679452393e1" z3="4.468510073278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157448213489e0" y3="1.488253833429e1" z3="3.095565841047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381550021670e0" y3="1.556345506580e1" z3="1.356125268765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873452299751e0" y3="1.275904929328e1" z3="3.040186947548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623056816549e0" y3="1.346817738029e1" z3="3.307057508109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591532080125e0" y3="1.486791024602e1" z3="1.741089127388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821716162301e0" y3="1.559273263585e1" z3="-1.552786386879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229978171848e1" y3="1.275470462425e1" z3="3.737409972608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108746870098e1" y3="1.345493782050e1" z3="2.947412542202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110358402296e1" y3="1.486298552504e1" z3="-6.325999958406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234970153828e1" y3="1.559112044545e1" z3="5.470086741404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473007946082e1" y3="1.277196072979e1" z3="2.406359783585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353910486039e1" y3="1.347396845828e1" z3="3.831642294643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352796148252e1" y3="1.491255605229e1" z3="2.436728754413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478771790150e1" y3="1.562871835299e1" z3="1.974242949245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724336406361e1" y3="1.276249546372e1" z3="-6.141973184606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595042246941e1" y3="1.351474484501e1" z3="-5.921270573476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600004656422e1" y3="1.494589060912e1" z3="1.990048689842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723045879491e1" y3="1.560159051233e1" z3="2.524370106353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968728339097e1" y3="1.277555170014e1" z3="2.854798466456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847233472023e1" y3="1.348699034255e1" z3="2.249482368976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846683106196e1" y3="1.488400525611e1" z3="2.575731898421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968374767919e1" y3="1.560101416687e1" z3="2.074814468471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.152636887831e-3" y3="1.708251532482e1" z3="-2.233742034514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236772500205e0" y3="1.774827625065e1" z3="1.782750924349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213968647801e0" y3="1.916070141071e1" z3="2.406674275913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529705055233e-2" y3="1.986298633501e1" z3="1.952246325220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473085273696e0" y3="1.701100759272e1" z3="1.247416003526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262850510347e0" y3="1.775279686371e1" z3="6.476023005837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256157254123e0" y3="1.912755998637e1" z3="2.063876874720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490365228927e0" y3="1.986243308343e1" z3="2.478726830727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904936650375e0" y3="1.700146267210e1" z3="1.771408631676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700524727389e0" y3="1.771533633509e1" z3="2.194207741294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706585949887e0" y3="1.914371243476e1" z3="2.438900710167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932787214519e0" y3="1.985421232306e1" z3="1.867525873419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410127578523e0" y3="1.698726824382e1" z3="-2.239148629971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119908903238e0" y3="1.772541556917e1" z3="-1.612509494218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148733917734e0" y3="1.915373504837e1" z3="8.875701906643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361854583908e0" y3="1.983537643030e1" z3="6.859064398678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855447525572e0" y3="1.704782970385e1" z3="4.133553003662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635516477022e0" y3="1.774238423904e1" z3="1.172767668257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617043516427e0" y3="1.913830403057e1" z3="5.793296654817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847393509686e0" y3="1.984130046687e1" z3="1.403969974971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231193127980e1" y3="1.699700853702e1" z3="-3.123406470207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107336453438e1" y3="1.772988562150e1" z3="-3.214500935454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107441719906e1" y3="1.913055463606e1" z3="1.080489300830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231021924260e1" y3="1.984631453258e1" z3="1.468678769083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480576018856e1" y3="1.702635002052e1" z3="1.370362009002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.360127294961e1" y3="1.774578698390e1" z3="-2.180086856887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354983290717e1" y3="1.917352376742e1" z3="4.215398311020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476642240351e1" y3="1.986647584734e1" z3="3.417539136611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722754378913e1" y3="1.701517185947e1" z3="3.239087439827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601461226670e1" y3="1.773025750816e1" z3="2.380236989426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601157520037e1" y3="1.914823992418e1" z3="7.909788193165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721801163319e1" y3="1.982443031450e1" z3="5.734110376187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967426175091e1" y3="1.703857000380e1" z3="2.402048879219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844981241501e1" y3="1.773721291640e1" z3="3.149448816054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844406433401e1" y3="1.915340865613e1" z3="2.293275463279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967622708702e1" y3="1.986633749854e1" z3="2.097349126538e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.074038616387e-1" y3="1.644635170315e1" z3="-1.533530231648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675907090398e0" y3="1.731679284798e1" z3="-1.444437626675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302359449984e1" y3="1.737383989650e1" z3="-1.509066582762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417021320899e0" y3="1.401960469798e1" z3="-1.466331732482e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045869623614e1" y3="1.516104437789e1" z3="-1.383095299300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658300395571e1" y3="1.312250346774e1" z3="-1.310030737631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.240654730822e0" y3="9.896838133336e0" z3="-1.382171072360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.912578082688e0" y3="8.956774420990e0" z3="-1.530162523738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347436566940e1" y3="9.940287726704e0" z3="-1.435467725076e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.135279661100e0" y3="8.787005647540e0" z3="-1.511784179458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047454065211e1" y3="8.783280226164e0" z3="-1.509174297506e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776095262889e1" y3="6.719359953665e0" z3="-1.336317523625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859203540349e0" y3="2.582840867088e0" z3="-1.443155273020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503105622487e0" y3="2.592199641041e0" z3="-1.408928000125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406317972193e1" y3="2.562553530739e0" z3="-1.356440033248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305719035774e0" y3="1.476443661145e0" z3="-1.410015711131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.641906167942e0" y3="1.514497446149e0" z3="-1.401389006571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662032498408e1" y3="3.588412324215e-1" z3="-1.505341507504e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0181,-.0125,.062;-1.1894,.6999,-.009;-1.176,2.135,-.257;.0248,2.8872,.0704;2.5044,-.0002,.1288;1.2738,.6963,-.1855;1.2746,2.2001,-.1078;2.5106,2.8685,.2134;4.9412,-.0001,.1333;3.7052,.71,.0878;3.683,2.1352,.1015;4.9042,2.8855,-.1047;7.3597,-.033,.0279;6.1652,.6798,.0085;6.2,2.1283,-.2321;7.3909,2.8645,.1197;9.8719,-.0208,.11;8.6186,.6753,-.1985;8.631,2.1444,-.0195;9.8615,2.8443,.2976;12.3032,-.0208,.263;11.0602,.6894,.2264;11.0658,2.1326,.2805;12.2692,2.8623,.2697;14.7266,.0041,.0113;13.5188,.6868,.1519;13.4852,2.1393,-.0755;14.7607,2.8996,-.0933;17.2546,-.0173,-.2476;15.9527,.7458,-.2853;15.9941,2.1676,.0325;17.1891,2.8315,.1365;19.6943,.0186,.089;18.4706,.7419,.0248;18.4279,2.1158,.0681;19.6392,2.8781,-.1408;.0112,4.2561,.2563;-1.2342,4.9708,.253;-1.2289,6.3975,.3171;-.0063,7.1004,.3491;2.4963,4.2838,.3692;1.2518,4.9897,.3701;1.2376,6.3912,.3838;2.4725,7.1197,.3446;4.9422,4.2921,.2543;3.7203,4.9918,.3846;3.7252,6.4198,.2965;4.9305,7.0778,.0811;7.3911,4.2355,.264;6.1556,4.9675,.2582;6.1709,6.3895,.1808;7.3945,7.0567,.0768;9.8414,4.2503,.4024;8.6153,4.9629,.3657;8.6182,6.3644,.2476;9.8499,7.0629,.1947;12.2878,4.2569,.3623;11.068,4.9664,.4335;11.0507,6.3881,.3518;12.2894,7.1029,.3089;14.7456,4.3054,.2436;13.5231,4.9816,.3509;13.5183,6.39,.4107;14.7525,7.0918,.3724;17.2161,4.2696,.1879;15.9742,4.9887,.2493;15.9636,6.3886,.2879;17.163,7.113,-.0601;19.6646,4.2866,.1826;18.427,4.95,.1713;18.4599,6.374,-.1123;19.6951,7.101,.1412;-.025,8.4919,.2009;-1.2231,9.2074,.1959;-1.2275,10.6504,.1946;-.0136,11.3812,.0916;2.458,8.4889,.1759;1.2199,9.1859,-.0507;1.2401,10.6717,-.1587;2.5113,11.3533,.1635;4.9239,8.4761,-.3361;3.6484,9.2266,-.2204;3.7131,10.6583,.0927;4.9309,11.3379,.2823;7.4344,8.491,-.2204;6.1785,9.2641,-.3326;6.1734,10.6659,.1402;7.3787,11.3353,.2977;9.854,8.4674,-.1869;8.6507,9.24,.0432;8.6291,10.6144,.208;9.8668,11.3447,.2454;12.3146,8.4579,.0428;11.1236,9.225,-.2842;11.0807,10.6602,.0516;12.2925,11.3586,.1555;14.7763,8.4927,.1192;13.5469,9.1466,-.2191;13.5265,10.6976,-.2083;14.7715,11.3766,.0595;17.2066,8.5461,.1559;15.9745,9.2238,.0954;15.9915,10.6491,.0504;17.2157,11.3259,.1616;19.6691,8.5038,.1714;18.4222,9.2143,.1896;18.435,10.6427,.2599;19.6718,11.3535,.2684;.0086,12.7584,.0956;-1.2056,13.4936,.194;-1.2167,14.8933,.0559;-.0126,15.6015,-.3697;2.5155,12.7399,.2723;1.2927,13.4164,-.1368;1.291,14.8905,-.3564;2.4946,15.6063,.0556;4.9371,12.7497,.4459;3.7001,13.4626,.3579;3.6957,14.8937,.2496;4.9221,15.5983,.2663;7.3982,12.7573,.4265;6.1654,13.4668,.4469;6.1574,14.8825,.3096;7.3816,15.5635,.1356;9.8735,12.759,.304;8.6231,13.4682,.3307;8.5915,14.8679,.1741;9.8217,15.5927,-.1553;12.2998,12.7547,.3737;11.0875,13.4549,.2947;11.1036,14.863,-.0633;12.3497,15.5911,.0547;14.7301,12.772,.2406;13.5391,13.474,.3832;13.528,14.9126,.2437;14.7877,15.6287,.1974;17.2434,12.7625,-.0614;15.9504,13.5147,-.0592;16,14.9459,.199;17.2305,15.6016,.2524;19.6873,12.7756,.2855;18.4723,13.487,.2249;18.4668,14.884,.2576;19.6837,15.601,.2075;-.0032,17.0825,-.2234;-1.2368,17.7483,.1783;-1.214,19.1607,.2407;.0253,19.863,.1952;2.4731,17.011,.1247;1.2629,17.7528,.0648;1.2562,19.1276,.2064;2.4904,19.8624,.2479;4.9049,17.0015,.1771;3.7005,17.7153,.2194;3.7066,19.1437,.2439;4.9328,19.8542,.1868;7.4101,16.9873,-.2239;6.1199,17.7254,-.1613;6.1487,19.1537,.0888;7.3619,19.8354,.0686;9.8554,17.0478,.0041;8.6355,17.7424,.0117;8.617,19.1383,.0579;9.8474,19.8413,.1404;12.3119,16.997,-.3123;11.0734,17.7299,-.0321;11.0744,19.1306,.108;12.3102,19.8463,.1469;14.8058,17.0264,.137;13.6013,17.7458,-.218;13.5498,19.1735,.0422;14.7664,19.8665,.0342;17.2275,17.0152,.3239;16.0146,17.7303,.238;16.0116,19.1482,.0791;17.218,19.8244,.0573;19.6743,17.0386,.2402;18.4498,17.7372,.3149;18.4441,19.1534,.2293;19.6762,19.8663,.2097;-.1074,16.4464,-1.5335;6.6759,17.3168,-1.4444;13.0236,17.3738,-1.5091;1.417,14.0196,-1.4663;10.4587,15.161,-1.3831;16.583,13.1225,-1.31;1.2407,9.8968,-1.3822;6.9126,8.9568,-1.5302;13.4744,9.9403,-1.4355;4.1353,8.787,-1.5118;10.4745,8.7833,-1.5092;17.761,6.7194,-1.3363;-1.8592,2.5828,-1.4432;5.5031,2.5922,-1.4089;14.0632,2.5626,-1.3564;1.3057,1.4764,-1.41;8.6419,1.5145,-1.4014;16.6203,.3588,-1.5053;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="83">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.807291037727e-2" y3="-1.248436703869e-2" z3="6.198901274970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189400335027e0" y3="6.998964360709e-1" z3="-8.956485427496e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.176000917095e0" y3="2.134959048371e0" z3="-2.569589320233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477650107082e-2" y3="2.887223834465e0" z3="7.044548130975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504362545727e0" y3="-1.584153719906e-4" z3="1.288246436586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273798038107e0" y3="6.963008904336e-1" z3="-1.855268309971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274615018479e0" y3="2.200094795470e0" z3="-1.077507524286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510582130532e0" y3="2.868526852402e0" z3="2.134334365105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941211308196e0" y3="-5.848546300748e-5" z3="1.332677743424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705176490970e0" y3="7.100182215628e-1" z3="8.775843169908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682982458895e0" y3="2.135204816562e0" z3="1.015255767008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904227973906e0" y3="2.885454931005e0" z3="-1.047122862687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359690008388e0" y3="-3.295820555499e-2" z3="2.788942252355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165235182305e0" y3="6.798476858329e-1" z3="8.502782990423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200005356812e0" y3="2.128311610928e0" z3="-2.321324826553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390906827231e0" y3="2.864462426882e0" z3="1.197392992519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871899170203e0" y3="-2.077904442489e-2" z3="1.099968924200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618622858615e0" y3="6.752618046236e-1" z3="-1.984962164003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630961367884e0" y3="2.144352415955e0" z3="-1.954969258715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861549201718e0" y3="2.844292690722e0" z3="2.975906266027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230320569371e1" y3="-2.084925908189e-2" z3="2.630363721012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106022996336e1" y3="6.893802521000e-1" z3="2.264258629001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581463560e1" y3="2.132618173386e0" z3="2.804745714908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226916003186e1" y3="2.862308988572e0" z3="2.697142483326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472659598403e1" y3="4.081205907118e-3" z3="1.129943663028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351883959875e1" y3="6.867791389117e-1" z3="1.519441846781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348516677631e1" y3="2.139304042783e0" z3="-7.550573436262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476073112520e1" y3="2.899625943952e0" z3="-9.327624895855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725457307219e1" y3="-1.734525377486e-2" z3="-2.475815959042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595267479036e1" y3="7.457700025189e-1" z3="-2.853183745464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599405486101e1" y3="2.167649857247e0" z3="3.253242797963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718914868103e1" y3="2.831531477605e0" z3="1.364551669560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969431739278e1" y3="1.864404927673e-2" z3="8.899712369119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847060079865e1" y3="7.419221954929e-1" z3="2.478231923551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842793738657e1" y3="2.115816335963e0" z3="6.811534431898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.963923823126e1" y3="2.878124043208e0" z3="-1.408376565894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.115754510070e-2" y3="4.256118297844e0" z3="2.563322767851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234173881364e0" y3="4.970759084432e0" z3="2.529906529436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228949917346e0" y3="6.397455177255e0" z3="3.171278681313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.318832670153e-3" y3="7.100418809425e0" z3="3.491346406711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496306904265e0" y3="4.283838263339e0" z3="3.691609908657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251790482191e0" y3="4.989749880146e0" z3="3.701407888149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237630326679e0" y3="6.391150817955e0" z3="3.837822576499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472478166943e0" y3="7.119668869632e0" z3="3.445715042790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942188290059e0" y3="4.292082140356e0" z3="2.542565847849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720320542843e0" y3="4.991792925666e0" z3="3.846487629178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725199314436e0" y3="6.419766763190e0" z3="2.964729779870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930524734944e0" y3="7.077813252286e0" z3="8.113957045597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391084365417e0" y3="4.235494441017e0" z3="2.640377009640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155621156834e0" y3="4.967492347500e0" z3="2.582009402399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170898236281e0" y3="6.389500675068e0" z3="1.807801515329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394511659641e0" y3="7.056715367071e0" z3="7.682646343989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841370202086e0" y3="4.250298886346e0" z3="4.023676013658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615326076413e0" y3="4.962912776289e0" z3="3.656720379427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618211570854e0" y3="6.364435788193e0" z3="2.476104572838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849899320611e0" y3="7.062925896251e0" z3="1.947188661498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782727835e1" y3="4.256856434927e0" z3="3.623411647205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106803223369e1" y3="4.966428554522e0" z3="4.335223655133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105066116323e1" y3="6.388122727045e0" z3="3.518146459832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228944364154e1" y3="7.102918140015e0" z3="3.089308978974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474562047599e1" y3="4.305357018108e0" z3="2.436397125023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352313539998e1" y3="4.981623674412e0" z3="3.509219730614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351834539425e1" y3="6.389980992293e0" z3="4.107210601011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475246746751e1" y3="7.091772097724e0" z3="3.723770095652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721614501234e1" y3="4.269570821338e0" z3="1.879417282495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597420291484e1" y3="4.988729050074e0" z3="2.492896215700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596355622843e1" y3="6.388567111892e0" z3="2.879290666010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716302323714e1" y3="7.113021871751e0" z3="-6.010986363502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966455723230e1" y3="4.286604567467e0" z3="1.825628506465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842695168958e1" y3="4.949972552593e0" z3="1.712504732311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845992116061e1" y3="6.373995295102e0" z3="-1.123232985519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969507283644e1" y3="7.100994301010e0" z3="1.412223337008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.498402885687e-2" y3="8.491930777420e0" z3="2.008969348991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223145486140e0" y3="9.207398643258e0" z3="1.958623473562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227458119440e0" y3="1.065038602471e1" z3="1.946369173599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.361216581993e-2" y3="1.138122351840e1" z3="9.160182511493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457998150240e0" y3="8.488886847626e0" z3="1.759007020889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219941358995e0" y3="9.185949260069e0" z3="-5.066641877683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240111861160e0" y3="1.067173050072e1" z3="-1.586796005369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511324393991e0" y3="1.135330099696e1" z3="1.634944496557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923942004657e0" y3="8.476061654755e0" z3="-3.361440284270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648404588190e0" y3="9.226597161961e0" z3="-2.203886130802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713118334818e0" y3="1.065829821368e1" z3="9.265675500944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930876351794e0" y3="1.133788095082e1" z3="2.823225390962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.434398021423e0" y3="8.491049173262e0" z3="-2.204128852305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178531746842e0" y3="9.264063695439e0" z3="-3.326456334089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173414897601e0" y3="1.066586304677e1" z3="1.402363516141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378710179679e0" y3="1.133531436398e1" z3="2.976585113006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854022387785e0" y3="8.467395877456e0" z3="-1.869393584290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650677174511e0" y3="9.240010402615e0" z3="4.316169490525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629082375291e0" y3="1.061442249361e1" z3="2.079850209148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866811172330e0" y3="1.134474272279e1" z3="2.454210593049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231458770535e1" y3="8.457861449347e0" z3="4.278827990601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112359995692e1" y3="9.224969040256e0" z3="-2.842472113247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108073894744e1" y3="1.066019818265e1" z3="5.162016861857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229254957953e1" y3="1.135857612256e1" z3="1.554771760966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477628629623e1" y3="8.492709748521e0" z3="1.191895153784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354692486999e1" y3="9.146616261573e0" z3="-2.190727524946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352651385790e1" y3="1.069761581517e1" z3="-2.083161272472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477148225056e1" y3="1.137657489294e1" z3="5.952687251654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720659163726e1" y3="8.546109260244e0" z3="1.558676119619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597452641161e1" y3="9.223759553990e0" z3="9.536179542002e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599148607997e1" y3="1.064910530556e1" z3="5.039140970757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721572947685e1" y3="1.132591277446e1" z3="1.615918184669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966910592304e1" y3="8.503802151069e0" z3="1.714136492170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842223430203e1" y3="9.214269407253e0" z3="1.895689480047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843500663726e1" y3="1.064272679707e1" z3="2.599482430067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967183752148e1" y3="1.135353900989e1" z3="2.683824258668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608521837729e-3" y3="1.275840511259e1" z3="9.558460312335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205582355528e0" y3="1.349358284817e1" z3="1.939559793055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216685144148e0" y3="1.489325499551e1" z3="5.585679191756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.260520765540e-2" y3="1.560146202426e1" z3="-3.696623395958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515495645206e0" y3="1.273990428526e1" z3="2.722623075128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.292705164285e0" y3="1.341635902318e1" z3="-1.367760677321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291048275257e0" y3="1.489054778744e1" z3="-3.564261077034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494622096207e0" y3="1.560630358637e1" z3="5.560919746340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937135458556e0" y3="1.274970323663e1" z3="4.458574483845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700124490506e0" y3="1.346259273057e1" z3="3.579185049067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695653756220e0" y3="1.489365574138e1" z3="2.495528367267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922084317155e0" y3="1.559828381331e1" z3="2.663475731985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398167513036e0" y3="1.275725126536e1" z3="4.265090032559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165396413442e0" y3="1.346679452393e1" z3="4.468510073278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157448213489e0" y3="1.488253833429e1" z3="3.095565841047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381550021670e0" y3="1.556345506580e1" z3="1.356125268765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873452299751e0" y3="1.275904929328e1" z3="3.040186947548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623056816549e0" y3="1.346817738029e1" z3="3.307057508109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591532080125e0" y3="1.486791024602e1" z3="1.741089127388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821716162301e0" y3="1.559273263585e1" z3="-1.552786386879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229978171848e1" y3="1.275470462425e1" z3="3.737409972608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108746870098e1" y3="1.345493782050e1" z3="2.947412542202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110358402296e1" y3="1.486298552504e1" z3="-6.325999958406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234970153828e1" y3="1.559112044545e1" z3="5.470086741404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473007946082e1" y3="1.277196072979e1" z3="2.406359783585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353910486039e1" y3="1.347396845828e1" z3="3.831642294643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352796148252e1" y3="1.491255605229e1" z3="2.436728754413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478771790150e1" y3="1.562871835299e1" z3="1.974242949245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724336406361e1" y3="1.276249546372e1" z3="-6.141973184606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595042246941e1" y3="1.351474484501e1" z3="-5.921270573476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600004656422e1" y3="1.494589060912e1" z3="1.990048689842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723045879491e1" y3="1.560159051233e1" z3="2.524370106353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968728339097e1" y3="1.277555170014e1" z3="2.854798466456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847233472023e1" y3="1.348699034255e1" z3="2.249482368976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846683106196e1" y3="1.488400525611e1" z3="2.575731898421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968374767919e1" y3="1.560101416687e1" z3="2.074814468471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.152636887831e-3" y3="1.708251532482e1" z3="-2.233742034514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236772500205e0" y3="1.774827625065e1" z3="1.782750924349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213968647801e0" y3="1.916070141071e1" z3="2.406674275913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.529705055233e-2" y3="1.986298633501e1" z3="1.952246325220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473085273696e0" y3="1.701100759272e1" z3="1.247416003526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262850510347e0" y3="1.775279686371e1" z3="6.476023005837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256157254123e0" y3="1.912755998637e1" z3="2.063876874720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490365228927e0" y3="1.986243308343e1" z3="2.478726830727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904936650375e0" y3="1.700146267210e1" z3="1.771408631676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700524727389e0" y3="1.771533633509e1" z3="2.194207741294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706585949887e0" y3="1.914371243476e1" z3="2.438900710167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932787214519e0" y3="1.985421232306e1" z3="1.867525873419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410127578523e0" y3="1.698726824382e1" z3="-2.239148629971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119908903238e0" y3="1.772541556917e1" z3="-1.612509494218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148733917734e0" y3="1.915373504837e1" z3="8.875701906643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361854583908e0" y3="1.983537643030e1" z3="6.859064398678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855447525572e0" y3="1.704782970385e1" z3="4.133553003662e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635516477022e0" y3="1.774238423904e1" z3="1.172767668257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617043516427e0" y3="1.913830403057e1" z3="5.793296654817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847393509686e0" y3="1.984130046687e1" z3="1.403969974971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231193127980e1" y3="1.699700853702e1" z3="-3.123406470207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107336453438e1" y3="1.772988562150e1" z3="-3.214500935454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107441719906e1" y3="1.913055463606e1" z3="1.080489300830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231021924260e1" y3="1.984631453258e1" z3="1.468678769083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480576018856e1" y3="1.702635002052e1" z3="1.370362009002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.360127294961e1" y3="1.774578698390e1" z3="-2.180086856887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354983290717e1" y3="1.917352376742e1" z3="4.215398311020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476642240351e1" y3="1.986647584734e1" z3="3.417539136611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722754378913e1" y3="1.701517185947e1" z3="3.239087439827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601461226670e1" y3="1.773025750816e1" z3="2.380236989426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601157520037e1" y3="1.914823992418e1" z3="7.909788193165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721801163319e1" y3="1.982443031450e1" z3="5.734110376187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967426175091e1" y3="1.703857000380e1" z3="2.402048879219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844981241501e1" y3="1.773721291640e1" z3="3.149448816054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844406433401e1" y3="1.915340865613e1" z3="2.293275463279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967622708702e1" y3="1.986633749854e1" z3="2.097349126538e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.074038616387e-1" y3="1.644635170315e1" z3="-1.533530231648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675907090398e0" y3="1.731679284798e1" z3="-1.444437626675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302359449984e1" y3="1.737383989650e1" z3="-1.509066582762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.417021320899e0" y3="1.401960469798e1" z3="-1.466331732482e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045869623614e1" y3="1.516104437789e1" z3="-1.383095299300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658300395571e1" y3="1.312250346774e1" z3="-1.310030737631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.240654730822e0" y3="9.896838133336e0" z3="-1.382171072360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.912578082688e0" y3="8.956774420990e0" z3="-1.530162523738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347436566940e1" y3="9.940287726704e0" z3="-1.435467725076e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.135279661100e0" y3="8.787005647540e0" z3="-1.511784179458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047454065211e1" y3="8.783280226164e0" z3="-1.509174297506e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776095262889e1" y3="6.719359953665e0" z3="-1.336317523625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859203540349e0" y3="2.582840867088e0" z3="-1.443155273020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503105622487e0" y3="2.592199641041e0" z3="-1.408928000125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406317972193e1" y3="2.562553530739e0" z3="-1.356440033248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305719035774e0" y3="1.476443661145e0" z3="-1.410015711131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.641906167942e0" y3="1.514497446149e0" z3="-1.401389006571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662032498408e1" y3="3.588412324215e-1" z3="-1.505341507504e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0181,-.0125,.062;-1.1894,.6999,-.009;-1.176,2.135,-.257;.0248,2.8872,.0704;2.5044,-.0002,.1288;1.2738,.6963,-.1855;1.2746,2.2001,-.1078;2.5106,2.8685,.2134;4.9412,-.0001,.1333;3.7052,.71,.0878;3.683,2.1352,.1015;4.9042,2.8855,-.1047;7.3597,-.033,.0279;6.1652,.6798,.0085;6.2,2.1283,-.2321;7.3909,2.8645,.1197;9.8719,-.0208,.11;8.6186,.6753,-.1985;8.631,2.1444,-.0195;9.8615,2.8443,.2976;12.3032,-.0208,.263;11.0602,.6894,.2264;11.0658,2.1326,.2805;12.2692,2.8623,.2697;14.7266,.0041,.0113;13.5188,.6868,.1519;13.4852,2.1393,-.0755;14.7607,2.8996,-.0933;17.2546,-.0173,-.2476;15.9527,.7458,-.2853;15.9941,2.1676,.0325;17.1891,2.8315,.1365;19.6943,.0186,.089;18.4706,.7419,.0248;18.4279,2.1158,.0681;19.6392,2.8781,-.1408;.0112,4.2561,.2563;-1.2342,4.9708,.253;-1.2289,6.3975,.3171;-.0063,7.1004,.3491;2.4963,4.2838,.3692;1.2518,4.9897,.3701;1.2376,6.3912,.3838;2.4725,7.1197,.3446;4.9422,4.2921,.2543;3.7203,4.9918,.3846;3.7252,6.4198,.2965;4.9305,7.0778,.0811;7.3911,4.2355,.264;6.1556,4.9675,.2582;6.1709,6.3895,.1808;7.3945,7.0567,.0768;9.8414,4.2503,.4024;8.6153,4.9629,.3657;8.6182,6.3644,.2476;9.8499,7.0629,.1947;12.2878,4.2569,.3623;11.068,4.9664,.4335;11.0507,6.3881,.3518;12.2894,7.1029,.3089;14.7456,4.3054,.2436;13.5231,4.9816,.3509;13.5183,6.39,.4107;14.7525,7.0918,.3724;17.2161,4.2696,.1879;15.9742,4.9887,.2493;15.9636,6.3886,.2879;17.163,7.113,-.0601;19.6646,4.2866,.1826;18.427,4.95,.1713;18.4599,6.374,-.1123;19.6951,7.101,.1412;-.025,8.4919,.2009;-1.2231,9.2074,.1959;-1.2275,10.6504,.1946;-.0136,11.3812,.0916;2.458,8.4889,.1759;1.2199,9.1859,-.0507;1.2401,10.6717,-.1587;2.5113,11.3533,.1635;4.9239,8.4761,-.3361;3.6484,9.2266,-.2204;3.7131,10.6583,.0927;4.9309,11.3379,.2823;7.4344,8.491,-.2204;6.1785,9.2641,-.3326;6.1734,10.6659,.1402;7.3787,11.3353,.2977;9.854,8.4674,-.1869;8.6507,9.24,.0432;8.6291,10.6144,.208;9.8668,11.3447,.2454;12.3146,8.4579,.0428;11.1236,9.225,-.2842;11.0807,10.6602,.0516;12.2925,11.3586,.1555;14.7763,8.4927,.1192;13.5469,9.1466,-.2191;13.5265,10.6976,-.2083;14.7715,11.3766,.0595;17.2066,8.5461,.1559;15.9745,9.2238,.0954;15.9915,10.6491,.0504;17.2157,11.3259,.1616;19.6691,8.5038,.1714;18.4222,9.2143,.1896;18.435,10.6427,.2599;19.6718,11.3535,.2684;.0086,12.7584,.0956;-1.2056,13.4936,.194;-1.2167,14.8933,.0559;-.0126,15.6015,-.3697;2.5155,12.7399,.2723;1.2927,13.4164,-.1368;1.291,14.8905,-.3564;2.4946,15.6063,.0556;4.9371,12.7497,.4459;3.7001,13.4626,.3579;3.6957,14.8937,.2496;4.9221,15.5983,.2663;7.3982,12.7573,.4265;6.1654,13.4668,.4469;6.1574,14.8825,.3096;7.3816,15.5635,.1356;9.8735,12.759,.304;8.6231,13.4682,.3307;8.5915,14.8679,.1741;9.8217,15.5927,-.1553;12.2998,12.7547,.3737;11.0875,13.4549,.2947;11.1036,14.863,-.0633;12.3497,15.5911,.0547;14.7301,12.772,.2406;13.5391,13.474,.3832;13.528,14.9126,.2437;14.7877,15.6287,.1974;17.2434,12.7625,-.0614;15.9504,13.5147,-.0592;16,14.9459,.199;17.2305,15.6016,.2524;19.6873,12.7756,.2855;18.4723,13.487,.2249;18.4668,14.884,.2576;19.6837,15.601,.2075;-.0032,17.0825,-.2234;-1.2368,17.7483,.1783;-1.214,19.1607,.2407;.0253,19.863,.1952;2.4731,17.011,.1247;1.2629,17.7528,.0648;1.2562,19.1276,.2064;2.4904,19.8624,.2479;4.9049,17.0015,.1771;3.7005,17.7153,.2194;3.7066,19.1437,.2439;4.9328,19.8542,.1868;7.4101,16.9873,-.2239;6.1199,17.7254,-.1613;6.1487,19.1537,.0888;7.3619,19.8354,.0686;9.8554,17.0478,.0041;8.6355,17.7424,.0117;8.617,19.1383,.0579;9.8474,19.8413,.1404;12.3119,16.997,-.3123;11.0734,17.7299,-.0321;11.0744,19.1306,.108;12.3102,19.8463,.1469;14.8058,17.0264,.137;13.6013,17.7458,-.218;13.5498,19.1735,.0422;14.7664,19.8665,.0342;17.2275,17.0152,.3239;16.0146,17.7303,.238;16.0116,19.1482,.0791;17.218,19.8244,.0573;19.6743,17.0386,.2402;18.4498,17.7372,.3149;18.4441,19.1534,.2293;19.6762,19.8663,.2097;-.1074,16.4464,-1.5335;6.6759,17.3168,-1.4444;13.0236,17.3738,-1.5091;1.417,14.0196,-1.4663;10.4587,15.161,-1.3831;16.583,13.1225,-1.31;1.2407,9.8968,-1.3822;6.9126,8.9568,-1.5302;13.4744,9.9403,-1.4355;4.1353,8.787,-1.5118;10.4745,8.7833,-1.5092;17.761,6.7194,-1.3363;-1.8592,2.5828,-1.4432;5.5031,2.5922,-1.4089;14.0632,2.5626,-1.3564;1.3057,1.4764,-1.41;8.6419,1.5145,-1.4014;16.6203,.3588,-1.5053;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.5161908</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.7011653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1355131</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.8630796</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7036297</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2078294</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.2785913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4737924</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1117759</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.5579332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8666794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0807608</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9064127</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3336873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0594022</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0582573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8579773</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0138594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7831315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8105940</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0205723</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9067985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9633867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0234137</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9405007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9924420</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0263290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9504134</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9932761</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0264293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9540407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9740287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9532494</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9622175</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270762</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9551780</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9584266</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268696</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9582791</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9596801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0266560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9615938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9623258</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0266549</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.963330</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.853710196326e-1 -1.727661582930e-1 -3.614881053937e-2 -1.197343777213e-1 -6.738203465005e-1 1.144430855977e-1 1.562189450653e-1 1.956523772984e-1 1.598470550158e-2 4.012437606694e-2 3.761388257582e-1 6.710238869078e-3 1.477120131936e-1 -3.116182320630e-1 -8.539237738204e-2 -2.428947444232e-1 -3.830708716373e-3 -1.779818655941e-2 -3.153998540268e-2 -4.421948941705e-1 -2.387767380051e-1 1.675394536693e-1 2.088523055888e-1 5.923025990509e-2 -1.130274715429e-1 1.362166146897e-1 -1.133771513294e-1 -1.356334034871e-3 1.908088806009e-1 1.111172715349e-1 -8.928480928703e-3 1.420150156392e-1 2.902778516450e-2 -5.000822069297e-2 -1.260141072446e-1 -6.874652808382e-2 -1.832172537560e-1 3.461993139973e-1 -1.059702182993e-1 3.019259311306e-1 -8.563479172057e-2 -8.331824497563e-2 -2.872491017123e-1 2.201653721209e-2 1.859066987868e-2 2.372939824756e-1 -2.392101306914e-1 1.232928657312e-1 -1.369330504414e-1 3.850070983723e-1 
-8.955556659918e-2 1.902708797687e-1 -2.197006051659e-2 -7.263914990794e-2 9.061663450056e-3 8.154890138842e-1 -5.568081553442e-1 3.065628369215e-3 -1.581160336546e-1 9.668479022290e-2 -1.119474053005e-1 4.780603881921e-1 -1.645714119860e-1 1.695077655919e-1 6.070283573718e-2 -4.418292950730e-2 -1.879303564842e-1 1.150873070122e-1 5.033682665885e-2 2.655478001614e-2 -1.809253891794e-1 -5.615744105728e-3 -1.357688883702e-1 3.292692311571e-1 -1.229983239013e-2 2.166110693739e-1 -9.781119178387e-2 -1.279171714722e-1 7.104842133918e-2 -1.437065351984e-1 -5.623682647734e-2 -3.194786180426e-1 -2.116689999696e-1 -9.124725429991e-3 -1.959967227407e-1 1.609692750124e-1 -2.915500177265e-4 -5.730607859529e-2 4.472636432570e-2 6.521139094470e-2 2.025525316473e-1 -3.141202606227e-1 -1.083618029613e-1 2.677917134141e-1 1.317622326302e-1 3.739909503870e-2 3.554902036202e-1 -1.168327075294e-1 8.533726548206e-3 -8.330750318925e-2 -2.094947247595e-1 -1.204815631199e-1 -3.845216483297e-1 -3.545799426162e-2 -1.817543942861e-2 
1.566960786330e-1 -3.010813229683e-1 -1.131318315565e-1 2.723044677132e-2 -8.860582344985e-2 -1.556956161727e-2 -5.644231825483e-2 -1.029728299099e-1 1.649774068534e-1 1.555027722114e-1 -3.593045560017e-1 -7.557322183394e-2 3.107206209765e-1 6.440108660870e-2 -3.971840338962e-2 -3.282747025606e-2 -2.264602963142e-2 -7.506200630739e-2 6.575452085489e-2 7.663079837052e-2 1.088264046667e-2 -3.068128146381e-2 -3.950026770191e-1 2.368805185368e-1 2.797002317407e-3 3.100123551073e-1 -2.912414123861e-1 -3.520479452487e-1 1.092537119675e-1 -3.643446025875e-2 9.331537204283e-4 1.138797206863e-1 -2.380291183682e-2 1.480862045655e-1 -5.956407506552e-1 2.526509731282e-1 2.631063787896e-1 1.295039962194e-1 -4.121830960430e-2 -2.203978896760e-1 3.676415329564e-1 4.092462665555e-2 1.370944413409e-1 -7.005160873232e-2 1.027703926419e-1 -1.425480975540e-1 -2.422381271742e-2 -7.935763573995e-2 3.813346429484e-2 2.677050361730e-1 -1.569955641444e-1 1.684598173745e-1 9.618490302342e-2 1.085460037085e-1 1.298993804049e-1 
-3.770944857968e-1 -4.395930694360e-2 -2.123649424664e-1 1.237465941295e-1 4.681905453247e-2 -7.119237365665e-3 -1.530310803078e-1 -1.976674090346e-1 -2.802585751996e-1 -8.918029554882e-2 2.855786325046e-2 -1.922549998631e-1 1.659770148956e-2 1.242882042658e-1 -5.496578975997e-2 -3.790062343274e-1 4.813869043431e-2 1.528832099394e-1 4.803610338611e-1 4.765382797736e-2 -1.308311978783e-2 1.866634586683e-1 3.028064160280e-2 3.966668691528e-1 1.307563055706e-1 1.027940853283e-1 3.164899818486e-1 -8.483471168020e-2 2.702996526843e-2 -1.168242941680e-1 2.442783193733e-1 -1.920822349356e-1 -2.066710716970e-1 -4.793318764699e-3 -7.164369010277e-2 1.526975538704e-1 -6.116209432771e-2 8.497114959314e-2 -2.006220885391e-1 -1.581926532591e-1 6.875549126407e-2 1.271195074779e-1 2.351511979136e-1 -1.948703498354e-1 2.979524993259e-1 4.108695723002e-2 -5.289147470542e-2 -1.217173108880e-1 -3.460638066377e-2 3.228144630547e-2 1.174362980719e-1 -5.968093828369e-2 5.255235815293e-2 -5.167018377955e-1 3.087791691693e-1 
1.316460505800e-1 1.564188047680e-1 -6.927080475613e-2 1.956852564166e-1 -1.726641393431e-1 6.932529910365e-1 -3.436984657402e-2 7.913364806920e-2 -2.063754258943e-1 -3.483602067442e-2 -1.302286695387e-1 -1.750782955921e-1 1.575462896026e-1 1.913278345400e-5 -9.918249238156e-2 8.933142736321e-3 -1.592624183397e-1 2.566821609005e-1 -3.212790940691e-1 2.225388523577e-1 -2.736983984664e-1 6.662436674649e-2 -4.525870055842e-2 -2.683255921488e-1 -1.743749831149e-1 -3.217350398771e-1 1.644187945289e-1 1.122065499192e-1 2.578856253141e-1 -2.807294580200e-2 2.632906108329e-1 -4.230310996835e-1 -7.526944361959e-2 1.118226120361e-1 3.011445068455e-1 1.392513806591e-1 -2.187980154459e-2 -1.056990620359e-2 1.372047194035e-1 3.152469453611e-2 -7.612765100026e-2 2.173431072345e-1 2.197506660965e-1 -2.526477718579e-1 -5.374737519953e-1 -2.356704530928e-1 2.945314840764e-1 -1.112790472247e-1 2.414771766550e-2 -3.581929094062e-2 4.383839217705e-1 -2.170485576759e-1 -3.187883808270e-1 2.419560605718e-1 2.326637053264e-1 
3.144402157688e-2 -2.805884325549e-1 -1.563502951392e-1 1.085662052112e-1 -2.912459794036e-1 -1.498751306687e-1 1.380491501606e-1 1.403929726413e-1 -6.945299152062e-3 -3.155014882117e-1 -1.557950632388e-1 7.013743047341e-2 5.236713167865e-1 2.589358173355e-1 -5.486464838309e-2 -6.742394480054e-1 6.969975732998e-2 8.144208620691e-2 1.904231340708e-1 4.875584952661e-2 -7.578752500533e-2 -4.413544892871e-2 -1.969853674032e-1 -1.072210526569e-2 1.698219147513e-1 3.765090482936e-2 -6.370928503704e-2 3.200677428952e-1 -3.024842021770e-1 -1.471942170398e-2 -1.075887859679e-1 -1.105195006965e-1 -1.190959604650e-1 9.761854422672e-2 -6.854163381544e-3 1.448998837972e-1 -8.023940940517e-1 3.575135342761e-1 7.303499401952e-2 6.280023932646e-1 -6.620750958796e-2 -4.698597743347e-3 -3.533714739210e-1 -5.123123593845e-2 7.995394420260e-2 3.970097026932e-1 3.447874598501e-1 1.591631705286e-1 -5.069012311886e-1 -1.609131077423e-1 -8.093228551551e-2 2.699987239174e-1 -7.045086204844e-2 1.847386773337e-2 -2.411533143640e-1 
-6.821163483224e-2 -9.577973896330e-3 4.929653541308e-1 -1.281624540910e-1 -2.427351134954e-2 -4.439197309117e-1 1.419778976838e-1 -3.760483118612e-2 1.610806820028e-1 2.876497483248e-2 2.364398501707e-1 -3.797950995940e-1 2.656825208244e-1 -2.019661752304e-1 -5.695220955282e-1 5.373048095485e-1 -4.624591808127e-2 -1.477671585478e-1 -1.023482817225e-1 8.530542068552e-1 2.187866282554e-1 1.350431906560e-1 -1.610921772080e-1 -5.677157832845e-1 3.356050498891e-1 -1.093096330545e-1 8.645704866742e-1 -6.955909835501e-2 6.591279405402e-2 -3.640910987363e-1 9.222123667995e-2 9.057487280570e-2 -1.044488578591e-1 3.188370806985e-1 -4.165665157781e-2 -6.161097885268e-2 2.211482356666e-1 -8.593212850801e-2 2.158226040131e-1 8.226684451238e-2 -5.760191824379e-2 4.231470548638e-1 -3.729152122929e-2 5.207802792001e-2 -4.430064840021e-2 -1.868135359719e-1 1.108180049726e-1 -2.345889186037e-1 -1.429486500149e-1 8.479391115990e-2 -2.819386753476e-1 1.350483513292e-1 2.000129147235e-2 -1.323045384039e-1 -1.877645596839e-1 
1.074543507217e-1 -3.726776402882e-2 1.772476453314e-1 -2.374893045276e-1 3.297882364496e-1 5.982190904154e-2 1.323430579082e-2 -2.584459927427e-1 -2.970626822356e-1 -2.102053842093e-2 1.643341191334e-1 -6.190842389818e-2 -7.326515109718e-2 -7.299812502076e-2 -2.575533452880e-1 -1.777625675497e-3 1.273970763885e-1 1.899025229019e-1 -1.081350962964e-1 -2.583145313811e-1 2.180289597575e-1 -4.043348129290e-1 2.971990266317e-1 -1.837606395504e-1 -8.101880399688e-2 -5.750964669726e-1 3.624833879364e-1 2.946954366976e-1 2.819937933908e-2 -1.167307536486e-1 -2.916578553558e-2 2.220393605092e-1 -2.497050855536e-1 1.811913468007e-1 2.254553742625e-1 -6.069100256094e-1 9.720933814611e-3 -2.653975387080e-1 3.765237919862e-1 2.217183957397e-1 -4.548306510273e-1 9.488621465796e-2 -6.183543025548e-4 2.767484809286e-1 1.131232693950e-2 -7.717943943927e-2 -1.072414631627e-1 -1.194454071957e-1 -7.925335532661e-2 5.773640582817e-1 -3.898556458525e-2 -1.579484758819e-1 9.044512113966e-2 -8.052931934436e-2 3.282594790658e-1 
1.399773700382e-1 2.329260237970e-1 -1.110489496816e-1 5.790077047288e-2 -5.784271099432e-2 8.639889392003e-2 -3.019362001788e-1 7.154938170049e-2 -2.556666961073e-2 2.004505719096e-2 2.128420679814e-2 1.066193479951e-1 -2.481421170646e-2 -1.514245879705e-1 -9.399954323959e-2 2.614674033058e-1 5.934406269030e-1 -1.063220344195e-1 1.527909793255e-1 -4.820959783490e-1 2.367122419014e-2 -4.553817717457e-2 -3.194022165276e-1 -3.808857993405e-2 1.553510392263e-2 2.006215751979e-1 2.408775115794e-1 -3.361586636228e-1 6.075030391997e-2 -6.738426741914e-2 1.994345856903e-1 5.063642550119e-2 6.525480068111e-2 -3.994726549993e-1 -3.166465883363e-1 9.555750400775e-2 -2.069931987300e-1 -7.496590047115e-2 1.974201932447e-1 -1.037995686570e-1 1.443868702191e-1 -5.226485363022e-2 2.275797049410e-1 7.647952852293e-2 7.968715562813e-2 -1.482660408699e-1 1.909694005960e-1 1.036682974463e-1 4.321911009815e-1 -2.553516966891e-2 -1.399694540510e-1 1.291555479018e-1 -2.149090087300e-1 2.143294263298e-2 8.202102141180e-2 
-4.961983724521e-1 -6.489150875801e-2 1.063089762143e-2 8.146955404821e-2 3.407083228613e-1 -4.360265400704e-1 -3.939580909812e-3 8.159852471660e-3 1.234653494521e-1 -1.208393928796e-1 -5.704938979282e-2 3.817614779409e-1 -3.545723372303e-1 8.756255726233e-3 1.089451297320e-1 -1.522085476490e-1 4.316118330942e-2 -3.392766822589e-1 1.739224375824e-1 -3.541991781161e-2 -1.422800931294e-1 2.667921180297e-1 2.585043647984e-2 -3.542646177359e-1 -5.005989040571e-2 1.465074108039e-1 3.704498658990e-1 2.310360636519e-1 -1.140405236095e-1 -3.330617800257e-1 3.882268932895e-2 -1.825763276075e-1 -1.039232741438e-2 -8.368709380850e-2 9.674138949106e-2 6.077402892685e-2 4.672051347089e-1 -3.995045790506e-2 4.219011602555e-1 -2.690176712119e-1 -3.407835226037e-3 -1.696990778228e-1 2.916713490602e-1 1.042799901807e-1 2.795872149477e-1 -4.667039201127e-1 9.170039685448e-2 -1.399923669687e-1 4.559725948972e-1 -2.701089020585e-2 -1.549077180199e-1 -7.393395079624e-3 -2.539517089476e-1 3.745258048452e-1 2.335497763808e-2 
-1.549492809218e-2 -4.074803525128e-2 -6.980967755418e-2 -2.305102704350e-1 2.192189093806e-1 -3.962545221930e-1 -7.928172661485e-1 1.373039602459e-1 -4.516065786659e-1 3.057152783109e-2 2.917460950489e-2 2.708243144932e-1 -8.013700762234e-2 1.089332806634e-1 -1.077386578464e-1 2.122023448742e-1 7.442067505015e-3 -1.691875605165e-1 -2.037470093296e-1 3.198854383678e-1 -7.136938421329e-2 1.712196318403e-1 1.562943357439e-1 4.033286692437e-2 -3.174600742137e-1 -1.764171213852e-1 3.507613252577e-2 3.853416290042e-1 7.415185917694e-2 -3.288243800967e-2 -2.513589817629e-2 -5.441387078941e-2 5.970619826955e-2 -1.531395638209e-1 6.726523788048e-2 -3.784575186180e-2 -7.115864204478e-3 -5.874634053339e-2 -5.242685753004e-2 1.221556068384e-1 -3.033936997514e-2 5.357035661630e-2 2.994903886322e-1 2.482464898526e-1 -2.987406248226e-1 6.288276944930e-1 5.289034159422e-2 -1.523505384876e-1 -6.009248820457e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.354104694129e-2 3.779257905171e-2 -2.175593076329e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.645704866742e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.249936981566e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.645704866742e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018186237951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986522223270e-1 5.074347653609e-1 4.631261588637e-1 7.644016617214e-1 4.584524699977e-1 5.006905522315e-1 1.767518512219e-1 4.856438277676e-1 4.874916162522e-2 3.291764738054e-2 4.933863716532e-3 3.048852605218e-2 4.594352968471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018260918110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995986165029e-1 5.059880367444e-1 4.623185386829e-1 7.611420528708e-1 4.562179955528e-1 4.810344263991e-1 1.818660348663e-1 5.083340740812e-1 4.617879433370e-2 2.680270404043e-2 5.149286075696e-3 3.488446977785e-2 4.874588818145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993393877029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825622336492e-1 5.888283862546e-1 3.867213618279e-1 5.881541916558e-1 3.915092562200e-1 5.456260934846e-1 3.040331108806e-1 5.136551684168e-1 5.144506573952e-2 6.416880822379e-2 5.986129299659e-2 6.014742964708e-2 5.668147803290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034706358887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118497449164e-1 5.006821071504e-1 4.629945704341e-1 7.666358463704e-1 4.830419542411e-1 5.023074012076e-1 1.834623338074e-1 4.636656239629e-1 4.883747929999e-2 3.023003605367e-2 9.579347239884e-3 2.595558869774e-2 4.546432550508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016721089226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911158362366e-1 5.111825864742e-1 4.524807964093e-1 7.606169471166e-1 4.613102057234e-1 5.055447450178e-1 1.846118385200e-1 4.884551365422e-1 4.775628982112e-2 3.186332641084e-2 5.517156953027e-3 2.905907666024e-2 4.720714734029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992002245454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917602035581e-1 5.856472736263e-1 3.940622062485e-1 5.847921625526e-1 3.981927870883e-1 5.005661939157e-1 2.961554967872e-1 5.544807497802e-1 5.653091195246e-2 5.753167383446e-2 6.067166357797e-2 6.232423485240e-2 4.928668767978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.970251205792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916731407882e-1 5.885061102095e-1 3.989299248387e-1 5.731413179471e-1 3.816141422830e-1 5.052937219378e-1 2.856753309304e-1 5.682273197083e-1 5.228604161397e-2 4.924302778629e-2 6.345109768618e-2 6.265637286560e-2 4.955365719670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019892217859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894372693357e-1 5.110149535960e-1 4.567348360656e-1 7.648995223588e-1 4.617985937010e-1 4.989513337053e-1 1.868397185880e-1 4.858108091481e-1 4.762971829515e-2 3.261688071271e-2 6.274819742369e-3 3.041039967641e-2 4.747336293412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989481537481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741638444284e-1 5.207602045304e-1 4.482462259217e-1 7.544155708928e-1 4.351736760495e-1 5.041650874412e-1 1.786832773853e-1 5.106368683517e-1 4.782088321544e-2 3.209681201201e-2 2.634496773060e-3 3.384678064070e-2 4.683780983931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995108334523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737762546766e-1 5.219025526411e-1 4.423906641226e-1 7.475937775942e-1 4.480025585845e-1 5.044724695659e-1 1.818623361109e-1 5.070201263269e-1 4.641919289389e-2 3.491254612992e-2 3.218688707930e-3 3.476556198445e-2 4.877160518464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006709941350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952754337476e-1 5.104902387130e-1 4.304979699667e-1 7.468095510735e-1 4.736854752477e-1 5.142050337600e-1 1.866213288006e-1 4.840412333644e-1 4.643994271965e-2 3.477683243080e-2 6.432979337804e-3 2.868906747098e-2 4.874485471703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973241818921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932003779713e-1 5.855294806914e-1 3.958952358883e-1 5.754968502148e-1 3.840605441058e-1 5.466850474177e-1 2.912856678454e-1 5.234188366575e-1 4.950734458332e-2 5.814547980799e-2 6.710467253214e-2 5.177465273345e-2 5.113762847182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021628899553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962195711864e-1 5.084068808493e-1 4.576968482485e-1 7.684403249286e-1 4.538270576486e-1 5.062369875907e-1 1.773910193706e-1 4.908829273051e-1 4.897666286546e-2 3.320915712723e-2 3.990642257587e-3 2.940589528706e-2 4.694492488795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019272256830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985219056986e-1 5.070946909370e-1 4.639288897952e-1 7.557470081429e-1 4.605807969364e-1 4.781644865259e-1 1.829103308188e-1 5.098429522489e-1 4.532708998589e-2 2.721910258576e-2 4.951646626368e-3 3.587772175496e-2 4.910563477335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991721380571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895261512724e-1 5.849428285243e-1 3.872792687055e-1 5.879714263556e-1 3.946356266044e-1 5.414679699184e-1 3.046107598780e-1 5.106117754352e-1 5.099234519100e-2 6.288185402321e-2 5.907227741234e-2 6.033002041736e-2 5.739907683352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036570842739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.099709650418e-1 5.024031613331e-1 4.567436708733e-1 7.644160156863e-1 4.833496244577e-1 5.068899697331e-1 1.886428976753e-1 4.623932266073e-1 4.876697147881e-2 3.167175442300e-2 9.693796295007e-3 2.538485873150e-2 4.624393040300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014435963293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930094307317e-1 5.101827714722e-1 4.546267701181e-1 7.576748113275e-1 4.598025242347e-1 5.076106238696e-1 1.834903074046e-1 4.854083392233e-1 4.793619669833e-2 3.383162607733e-2 5.337903728581e-3 2.862156053047e-2 4.690309787694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983705796066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.824303360077e-1 5.922528161252e-1 3.868921014972e-1 5.826116362975e-1 4.019109124855e-1 5.098517334231e-1 2.953917989496e-1 5.476253106491e-1 5.779200929852e-2 6.096005119422e-2 5.635151311936e-2 5.992610426358e-2 4.970947275484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.959861421176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888118204623e-1 5.952062117319e-1 3.997701799299e-1 5.646198557280e-1 3.867748590074e-1 5.208100495947e-1 2.735730186872e-1 5.603670658799e-1 5.122625685042e-2 4.466184806663e-2 6.646917745346e-2 6.029407378427e-2 4.727700399964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010078408362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919078143871e-1 5.099254988522e-1 4.541821482660e-1 7.599767947002e-1 4.550175125709e-1 5.036047366680e-1 1.862765120519e-1 4.875182430203e-1 4.826466546166e-2 3.149372372108e-2 6.134314614805e-3 2.920036575280e-2 4.657607829492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998699121989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765627977625e-1 5.198995881444e-1 4.521533852063e-1 7.610165934799e-1 4.462335114350e-1 5.048682382558e-1 1.738137461869e-1 5.002231797000e-1 4.846890598880e-2 3.264199439053e-2 1.981250570089e-3 3.434303129759e-2 4.649289957119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998495958437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833364561673e-1 5.161546337847e-1 4.446947465150e-1 7.589821329808e-1 4.521039081997e-1 4.983956970503e-1 1.759740924547e-1 5.044751810015e-1 4.553124492019e-2 3.311887038203e-2 2.679195605541e-3 3.444224350815e-2 4.860755586690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993656796624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777788191471e-1 5.194801286379e-1 4.363762579853e-1 7.490249516866e-1 4.508236801421e-1 5.072526973455e-1 1.784464878306e-1 5.074034218365e-1 4.576306463616e-2 3.385870557103e-2 2.376266952906e-3 3.564332214227e-2 4.942899270990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014225198126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924446291721e-1 5.098947667441e-1 4.418439546892e-1 7.611522416460e-1 4.731861840380e-1 5.122330115028e-1 1.835089557342e-1 4.790518499240e-1 4.751140129897e-2 3.259835051869e-2 6.167668194531e-3 2.750246349321e-2 4.712972117076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012032213953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997914880097e-1 5.072122918428e-1 4.476127616220e-1 7.481368816280e-1 4.703533222886e-1 5.043015498783e-1 1.868131344790e-1 4.853475956724e-1 4.734989279186e-2 3.444986940452e-2 6.019721619105e-3 2.718106715908e-2 4.746263755802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024214603741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013173005973e-1 5.047851915373e-1 4.722512955674e-1 7.761801448666e-1 4.591092238027e-1 4.704176167085e-1 1.755248845706e-1 5.035842318067e-1 4.604868050176e-2 2.632710447347e-2 4.944768093910e-3 3.490718162227e-2 4.881697959248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984072658974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941794532226e-1 5.867439923967e-1 3.908682163064e-1 5.743907065793e-1 4.125335329688e-1 5.418104699173e-1 2.912184955041e-1 5.121901464899e-1 4.826873043781e-2 6.131867089431e-2 6.355905201093e-2 5.378981193059e-2 5.320138031469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975472974767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.824328789776e-1 5.928063149527e-1 3.878964516214e-1 5.792092648751e-1 3.781171253265e-1 5.526240762451e-1 2.880447237987e-1 5.316358884610e-1 5.155775996052e-2 5.789619314506e-2 5.960818246312e-2 6.099399926279e-2 5.265011567762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978080339225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998477447291e-1 5.804174675745e-1 3.887533591910e-1 5.891845156944e-1 4.027014477696e-1 5.422888674329e-1 2.893795397526e-1 5.093775603076e-1 4.938315655174e-2 5.902598279991e-2 6.272962272444e-2 5.244714442953e-2 5.254393026740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992416364722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965717511975e-1 5.812974644272e-1 3.993437418477e-1 5.845200383100e-1 3.961577678866e-1 5.344320891879e-1 3.018686255196e-1 5.109914733627e-1 5.131616837230e-2 6.237593559161e-2 6.232722841927e-2 5.752445136319e-2 5.368962923642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036877303663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.099305983550e-1 5.018841165551e-1 4.712779664628e-1 7.738000955467e-1 4.687211130835e-1 4.724472167949e-1 1.770638031868e-1 5.011695358003e-1 4.657508973368e-2 2.650367657498e-2 7.824256336408e-3 3.087441736526e-2 4.880541786784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997554738693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752883682167e-1 5.186911010641e-1 4.457680663177e-1 7.518083289880e-1 4.449346822976e-1 4.983753052341e-1 1.840104042479e-1 5.092005799319e-1 4.662550299908e-2 3.443138386840e-2 2.167616526336e-3 3.784063515829e-2 4.841276384259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994310784217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816153103208e-1 5.165764149298e-1 4.498517786729e-1 7.567223166368e-1 4.385678123823e-1 4.991938361414e-1 1.763082882487e-1 5.096553514567e-1 4.710329364927e-2 3.340970820086e-2 2.687931355249e-3 3.532573535842e-2 4.729300686381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013978380912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889916427400e-1 5.122475078476e-1 4.413898792537e-1 7.507090534356e-1 4.744185930477e-1 5.165719390928e-1 1.882324643694e-1 4.766545742037e-1 4.971528491768e-2 3.545220169879e-2 5.798796686076e-3 2.800396047852e-2 4.579248314068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011401099996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906639865585e-1 5.112869021430e-1 4.439018847789e-1 7.578058899861e-1 4.650499951720e-1 5.147997577963e-1 1.843508665158e-1 4.806410287455e-1 4.977479052493e-2 3.399212359661e-2 5.487964279834e-3 2.798897733104e-2 4.565693256747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971943443561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887458312174e-1 5.890351221310e-1 3.818737642530e-1 5.731223386420e-1 3.885450668606e-1 5.555238523909e-1 2.912343736864e-1 5.263042521547e-1 5.053311782754e-2 5.887624368203e-2 6.591182222903e-2 5.150321385227e-2 5.073444463423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997102407794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818750493051e-1 5.158234115865e-1 4.553678169991e-1 7.544865139574e-1 4.456625835074e-1 5.005107797890e-1 1.818768015264e-1 4.960747946724e-1 4.870130708434e-2 3.601067149988e-2 3.294377899540e-3 3.225799394469e-2 4.516030602224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996451487632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790943639553e-1 5.175981995312e-1 4.435809249311e-1 7.623492669254e-1 4.463384962783e-1 5.018153170051e-1 1.757019816371e-1 5.059975816884e-1 4.686125773718e-2 3.306205364352e-2 2.567536825007e-3 3.415185633718e-2 4.733265113705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000964694110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.710323726738e-1 5.216354535853e-1 4.402520978667e-1 7.518867909769e-1 4.505598284508e-1 5.087752895609e-1 1.820833637079e-1 5.079425457230e-1 4.679993928431e-2 3.521641474355e-2 2.435033431092e-3 3.409425174832e-2 4.825131235761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996777743122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772690744182e-1 5.187653018767e-1 4.515016028012e-1 7.584967689900e-1 4.366532119154e-1 5.031214963055e-1 1.765881854178e-1 5.094403350000e-1 4.782909410733e-2 3.521212972622e-2 2.120600483054e-3 3.316678901667e-2 4.661315306345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001488095791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851422478022e-1 5.140487262372e-1 4.517402117273e-1 7.713787869562e-1 4.490269813992e-1 4.935359922522e-1 1.692565230819e-1 5.030274559627e-1 4.612417574682e-2 3.508035799700e-2 2.079576838318e-3 3.327286906104e-2 4.777419072831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998089653030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880118425020e-1 5.134723685701e-1 4.509062902897e-1 7.685831163420e-1 4.508265140001e-1 5.050074171691e-1 1.645841616142e-1 4.934535381827e-1 4.833892701544e-2 3.544135813431e-2 1.937520855000e-3 3.225606926117e-2 4.527052909392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998982881172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844814644594e-1 5.146244412239e-1 4.446379446794e-1 7.684923623793e-1 4.482817949609e-1 5.087067942458e-1 1.682602879886e-1 4.977805567585e-1 4.854066117849e-2 3.569990577034e-2 1.607333804306e-3 3.226657280110e-2 4.560276092250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993168461482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731710619886e-1 5.200262411266e-1 4.510295480080e-1 7.491658827719e-1 4.443424336846e-1 5.043804194089e-1 1.862793368153e-1 4.986691017499e-1 4.893016516289e-2 3.581823669859e-2 2.871176718688e-3 3.232395277783e-2 4.616090456981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015429141311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909673656709e-1 5.105497942272e-1 4.769789580285e-1 7.538986994075e-1 4.411162080293e-1 4.678507520259e-1 1.904461082567e-1 5.218322381093e-1 4.583776006450e-2 2.529085459860e-2 6.588033918795e-3 3.542920649467e-2 4.864316247903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998247803473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812773284080e-1 5.169499127223e-1 4.483217389420e-1 7.643157732936e-1 4.487377352270e-1 4.986210100457e-1 1.717871515433e-1 5.029896678816e-1 4.706125975604e-2 3.302169281901e-2 1.943332576704e-3 3.586592749926e-2 4.735527275890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992840904378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803921615787e-1 5.179755164937e-1 4.498294516445e-1 7.452513255154e-1 4.435288742515e-1 4.974066810281e-1 1.841969826823e-1 5.103565061929e-1 4.667635801209e-2 3.211836513103e-2 4.039163276848e-3 3.359894027979e-2 4.747057829117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015586697254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993224563692e-1 5.049104666768e-1 4.935199165170e-1 7.438404534361e-1 4.439987319465e-1 4.531329900500e-1 1.983373847111e-1 5.170067497450e-1 4.528213903190e-2 2.503486162349e-2 8.634476645434e-3 3.505373019793e-2 4.751234030299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995716801651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753934515229e-1 5.188299368283e-1 4.432287084697e-1 7.484404429177e-1 4.424540662389e-1 5.112826454352e-1 1.872203256551e-1 5.020960100084e-1 4.887904193373e-2 3.669150479990e-2 2.965377332442e-3 3.248675229809e-2 4.574853821068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991215198903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770148107884e-1 5.207001871582e-1 4.392354450619e-1 7.483357876205e-1 4.453634558473e-1 5.066800656805e-1 1.787925653122e-1 5.104119901762e-1 4.765029690267e-2 3.268643678443e-2 2.490163953634e-3 3.395042530989e-2 4.790356830660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998514237967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754743984237e-1 5.198613163863e-1 4.520125873481e-1 7.520528539861e-1 4.406218313544e-1 4.991212101579e-1 1.792860886907e-1 5.117105326997e-1 4.707650431306e-2 3.224507895302e-2 2.658997330417e-3 3.868756687755e-2 4.770527144574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025641231027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042333373691e-1 5.004276975049e-1 4.804639234640e-1 7.780317861224e-1 4.526822766374e-1 4.614471408862e-1 1.776698110333e-1 5.087232850973e-1 4.547531489158e-2 2.647051008523e-2 6.243423886867e-3 3.555329242406e-2 4.821943162469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997385705723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792247234873e-1 5.179908694926e-1 4.416874476309e-1 7.579240177600e-1 4.461902280439e-1 5.078076679644e-1 1.768680966996e-1 5.061543249560e-1 4.711491077437e-2 3.461075337358e-2 1.835205447094e-3 3.244336875898e-2 4.753409133375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995315761528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787380435425e-1 5.178337827601e-1 4.423501861330e-1 7.605229740994e-1 4.467333350239e-1 5.074867160104e-1 1.755537398454e-1 5.031873851303e-1 4.805391803230e-2 3.392396075439e-2 2.247038122532e-3 3.214195078330e-2 4.654273129016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002211888619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798187812315e-1 5.170008233328e-1 4.510507631184e-1 7.505994634153e-1 4.431442355652e-1 5.039796706063e-1 1.797843528055e-1 5.077359282485e-1 4.830683470743e-2 3.367045520902e-2 2.879296569157e-3 3.752922139291e-2 4.671206241713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025841577874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971430965674e-1 5.057968472948e-1 4.809305677449e-1 7.599813923217e-1 4.534072346358e-1 4.650737582185e-1 1.892984916637e-1 5.118956272200e-1 4.560264359699e-2 2.608586750942e-2 7.439005453232e-3 3.524749184081e-2 4.793955380678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997252264020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738766056558e-1 5.203232724672e-1 4.454854133826e-1 7.497362998166e-1 4.428366568931e-1 5.100514948469e-1 1.817951653798e-1 5.068406672699e-1 4.846399896451e-2 3.543646166419e-2 2.784127104447e-3 3.287701055525e-2 4.674509001916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992220758959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818954698559e-1 5.173422932883e-1 4.428803676193e-1 7.600648748115e-1 4.435992688277e-1 5.045172970462e-1 1.709891417115e-1 5.090659585244e-1 4.683701915952e-2 3.274964343810e-2 1.922899333306e-3 3.255700739840e-2 4.779951794497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992350421302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723270197947e-1 5.219515896553e-1 4.437953430784e-1 7.480987030088e-1 4.394508780763e-1 5.037508296382e-1 1.825450895186e-1 5.144764323323e-1 4.758481989203e-2 3.306275906594e-2 3.036757455835e-3 3.467286176153e-2 4.759733802372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995687013819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721227443983e-1 5.199905872408e-1 4.526180537213e-1 7.448558828939e-1 4.408319383854e-1 4.995278445865e-1 1.919567295122e-1 5.058664349750e-1 4.818065636315e-2 3.560512848682e-2 4.383542934397e-3 3.368230751623e-2 4.606516280512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011540866073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888916838561e-1 5.114940307357e-1 4.699750786710e-1 7.604104733814e-1 4.392181878018e-1 4.725162956654e-1 1.854854936707e-1 5.218083712726e-1 4.614818465526e-2 2.613955031851e-2 6.154523185616e-3 3.483163640007e-2 4.846735645850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996091925926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744966812256e-1 5.202728171709e-1 4.425140916911e-1 7.499744773437e-1 4.452109131341e-1 5.102549258107e-1 1.804321569535e-1 5.066649074052e-1 4.805628063312e-2 3.439417027385e-2 2.713823295709e-3 3.447676830301e-2 4.662991268571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996082693829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776483169537e-1 5.190320154876e-1 4.440829060976e-1 7.633876960564e-1 4.448717640044e-1 5.082404402116e-1 1.722822736042e-1 5.035542637289e-1 4.828509982101e-2 3.399204102628e-2 1.897091979485e-3 3.229316553723e-2 4.651561932028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001756031685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768853251363e-1 5.194061625560e-1 4.583084894877e-1 7.610300989788e-1 4.468012067269e-1 4.878307410499e-1 1.797340606988e-1 5.049638743189e-1 4.579043902508e-2 3.498760738595e-2 3.353462073950e-3 3.452322521739e-2 4.814133902912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002702901026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849402540332e-1 5.146065501887e-1 4.476446965373e-1 7.626134047288e-1 4.519147932911e-1 4.971910150285e-1 1.739596733112e-1 5.033525535927e-1 4.654893108202e-2 3.361287802147e-2 2.586873191617e-3 3.596790326123e-2 4.776337475866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993652056404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768818299386e-1 5.194082163885e-1 4.419018127216e-1 7.494808008104e-1 4.390675317095e-1 5.102174777661e-1 1.808855930518e-1 5.077552099177e-1 4.851306252873e-2 3.429883813911e-2 2.501102137559e-3 3.605263601433e-2 4.668794527966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016559078892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909398940140e-1 5.114140661118e-1 4.415104169318e-1 7.557769160413e-1 4.733735015565e-1 5.122577825328e-1 1.881204279962e-1 4.808797539009e-1 4.800952273077e-2 3.422900556133e-2 6.021949953844e-3 2.689005915122e-2 4.713578240937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979030486053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866662719668e-1 5.900969565454e-1 3.783994456145e-1 5.738107406440e-1 3.967237818350e-1 5.549657448919e-1 2.954320950817e-1 5.219641918526e-1 4.988535605242e-2 6.150174245394e-2 6.510994587967e-2 5.185555986364e-2 5.261865337165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017307089977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849012677614e-1 5.138699362928e-1 4.716960162689e-1 7.601177793884e-1 4.435380359676e-1 4.742105017589e-1 1.854836424427e-1 5.179664928606e-1 4.607032312819e-2 2.563689194654e-2 5.755199327874e-3 3.918367855755e-2 4.887732427524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015719627787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887826688955e-1 5.133342743623e-1 4.727068233436e-1 7.569960738224e-1 4.328045412740e-1 4.754528366061e-1 1.808977121241e-1 5.286920782201e-1 4.671031529876e-2 2.600816279486e-2 4.788811076935e-3 3.936697382399e-2 4.917835614400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982188916417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872028312267e-1 5.877901270429e-1 3.911326432987e-1 5.877001394605e-1 3.762688698358e-1 5.462382474728e-1 2.950131837796e-1 5.273573698090e-1 5.202154292209e-2 5.935666840216e-2 6.046151032053e-2 5.739557821507e-2 5.425020463085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012634837161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926720271402e-1 5.092348604740e-1 4.392191743689e-1 7.545176577888e-1 4.653754892830e-1 5.137434500859e-1 1.894332028677e-1 4.869704222646e-1 4.751570912967e-2 3.353980918089e-2 5.519632151542e-3 2.765632981394e-2 4.723707261172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009384725909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872153599912e-1 5.111303066307e-1 4.543000419697e-1 7.556100060595e-1 4.390292308995e-1 5.085159958528e-1 1.878851032610e-1 5.020220190976e-1 4.925524330656e-2 3.220857247359e-2 5.853519098742e-3 2.993628166739e-2 4.642304560035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997323050266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747634383237e-1 5.204680195482e-1 4.372860117727e-1 7.528224753783e-1 4.531634095568e-1 5.060731663154e-1 1.776501188022e-1 5.096033619733e-1 4.599738608501e-2 3.354284366862e-2 2.298785721607e-3 3.435677336864e-2 4.929725975121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993921457708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813053807920e-1 5.169962475072e-1 4.382941391217e-1 7.614293900544e-1 4.574943806263e-1 5.037863626492e-1 1.720744647146e-1 4.997741297880e-1 4.564531521064e-2 3.343790432244e-2 2.685285664120e-3 3.267599768933e-2 4.832245956825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016845259790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987332160915e-1 5.079413232264e-1 4.621081376997e-1 7.553285160077e-1 4.489245326817e-1 5.116724574053e-1 1.810712549279e-1 4.875697485311e-1 5.057534024312e-2 3.465675887647e-2 4.722251133075e-3 2.805544945387e-2 4.548627351222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035999795141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083679488294e-1 5.059002652495e-1 4.680672678843e-1 7.602431328502e-1 4.962551960386e-1 4.995277170840e-1 1.817351608278e-1 4.544753649834e-1 4.918675882120e-2 3.023132262695e-2 1.141973587604e-2 2.477641139165e-2 4.581351267811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967776016975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921154838396e-1 5.904180285502e-1 3.930438486276e-1 5.700391531872e-1 3.956386286262e-1 5.186268219166e-1 2.774086048753e-1 5.582819208902e-1 5.225679678767e-2 4.880290362010e-2 6.196170922832e-2 6.032015535244e-2 4.886196147361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997534415528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968774619622e-1 5.854649806390e-1 3.973159345971e-1 5.848277185328e-1 4.012606386345e-1 5.050203269358e-1 2.953843042394e-1 5.444570062277e-1 5.695673655901e-2 5.959165827346e-2 5.919044568313e-2 6.240559498671e-2 4.878160825715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023987557207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017795466972e-1 5.075047755354e-1 4.676965127580e-1 7.507617540968e-1 4.600720651258e-1 5.009256331785e-1 1.846567072420e-1 4.852001789997e-1 4.949225787292e-2 3.348736504723e-2 5.451894972934e-3 3.000473355299e-2 4.695413212738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990575496491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.061306774258e-1 5.767283920326e-1 4.030201995368e-1 6.036355730622e-1 3.840083399345e-1 5.338437283256e-1 2.915771023312e-1 5.147483143711e-1 5.262079801565e-2 5.567374167869e-2 5.587759587858e-2 5.849663202929e-2 5.421440186906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986587673390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904811615474e-1 5.857195309057e-1 3.913786870621e-1 5.556163495579e-1 4.118749669719e-1 5.396074190013e-1 3.109017141549e-1 5.115358958652e-1 4.705235217594e-2 6.506438402030e-2 7.024741520830e-2 5.306734305596e-2 5.404045386301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022378442184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022595451614e-1 5.035187933160e-1 4.715202223329e-1 7.571127939334e-1 4.548457404511e-1 4.723495340617e-1 1.891863325536e-1 5.088527807496e-1 4.611492545234e-2 2.575923171690e-2 6.722467139461e-3 3.558789937396e-2 4.854817594133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994814444878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765135422199e-1 5.183887032614e-1 4.588527009501e-1 7.492876603321e-1 4.384002789356e-1 4.926829730716e-1 1.846239791586e-1 5.101626868700e-1 4.771624745222e-2 3.061605344678e-2 4.175957261893e-3 3.674227017569e-2 4.665139174242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978983229160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944355530224e-1 5.869535070310e-1 3.864210090340e-1 5.723756967707e-1 4.183514643615e-1 5.452082537844e-1 2.846262587300e-1 5.141428660670e-1 4.707104633608e-2 6.124366947824e-2 6.448533317375e-2 4.951536187733e-2 5.415320949318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002850024626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.088517662259e-1 5.757857744340e-1 4.075477834787e-1 5.949773511903e-1 4.013554065229e-1 5.265453329623e-1 2.962724967225e-1 5.086861289324e-1 5.139728287629e-2 5.768063329868e-2 6.066989250954e-2 5.906864073057e-2 5.401153474222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018418495201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019948332418e-1 5.036482486761e-1 5.041976884845e-1 7.501839852567e-1 4.499725547474e-1 4.397686465796e-1 1.944502906087e-1 5.143253298985e-1 4.436959563148e-2 2.349701678920e-2 8.476946005470e-3 3.596757967656e-2 4.756577960461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996841247379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812103518782e-1 5.175657605404e-1 4.485882813804e-1 7.513229164177e-1 4.505526180522e-1 4.989141667859e-1 1.808666591543e-1 5.039824943173e-1 4.725955591395e-2 3.218504871107e-2 3.445614749648e-3 3.378156931904e-2 4.716621015860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.966119914137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.822454255265e-1 5.924812366124e-1 3.963851252096e-1 5.565919867655e-1 3.937399474608e-1 5.455756316185e-1 2.967433753079e-1 5.269148441512e-1 4.846460045420e-2 5.743592548274e-2 6.496046637356e-2 5.262943144227e-2 5.195191773186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025143021434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.099870488643e-1 5.048487778180e-1 4.380604037814e-1 7.615151582250e-1 5.063667164951e-1 5.128752936171e-1 1.785669529560e-1 4.527302773392e-1 4.817322119294e-2 3.100530686745e-2 1.091405057689e-2 2.404660059765e-2 4.605321310327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993971604238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831536485012e-1 5.145872122289e-1 4.578025954220e-1 7.520728509577e-1 4.417996434560e-1 4.986328702098e-1 1.841771317073e-1 4.966172295444e-1 4.883975319875e-2 3.467109767138e-2 3.834839062397e-3 3.251201465691e-2 4.527071762138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992374114232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781771971641e-1 5.192655143415e-1 4.442450204239e-1 7.524241707770e-1 4.501016893724e-1 5.051609207168e-1 1.775873959804e-1 5.014820837030e-1 4.781501472174e-2 3.342830620615e-2 3.046709986565e-3 3.297775784214e-2 4.666233299669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034098308912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.165363906285e-1 4.994042215672e-1 4.610964668312e-1 7.543569194817e-1 4.852068089656e-1 4.996649402061e-1 1.920748984874e-1 4.651146192390e-1 4.840684886226e-2 2.859262701810e-2 1.170167697382e-2 2.649035763735e-2 4.545153301420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983621246922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.803148099065e-1 5.910976839344e-1 3.930758139563e-1 5.708910823732e-1 3.943671973270e-1 5.371135409226e-1 3.084576716810e-1 5.170437912133e-1 5.034687413252e-2 6.323221347774e-2 6.201989796262e-2 5.942343009314e-2 5.623723994141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022046883813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090396991660e-1 5.019001634569e-1 4.790072426281e-1 7.558313550178e-1 4.606376301911e-1 4.627851056813e-1 1.871083777139e-1 5.037477949791e-1 4.550872765744e-2 2.566043903363e-2 7.212680774971e-3 3.531677944479e-2 4.829088806825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018485929892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004175535057e-1 5.052063368422e-1 4.687893721577e-1 7.540317657153e-1 4.527978366107e-1 4.882863325175e-1 1.941304081244e-1 4.932689855526e-1 4.744918437612e-2 2.966681778647e-2 7.600475866002e-3 3.103186402156e-2 4.580899681514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012242113709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941336322137e-1 5.079797297267e-1 4.604868134076e-1 7.559701627820e-1 4.464372333321e-1 4.931367039120e-1 1.944274251690e-1 4.959991759427e-1 4.824970580964e-2 3.057742239063e-2 7.297916383177e-3 3.148841126538e-2 4.605778137451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990018697414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943675768607e-1 5.815071763772e-1 3.902280734149e-1 5.881245751409e-1 4.027902164872e-1 4.858624024955e-1 2.976891989753e-1 5.624862379067e-1 5.461460145887e-2 5.244971612382e-2 6.309127082296e-2 6.464656578297e-2 5.216108556736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993221743832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002616238479e-1 5.798997942941e-1 4.026980152610e-1 5.861832222872e-1 4.032489936879e-1 4.764076830230e-1 3.004391396025e-1 5.585594105376e-1 5.434038948324e-2 5.082270682593e-2 6.482566403302e-2 6.480010000402e-2 5.073500094437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006372032800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975453712247e-1 5.076197346432e-1 4.584401284840e-1 7.552131062401e-1 4.427317331873e-1 4.952485278379e-1 1.919940932005e-1 4.936929104557e-1 4.889300138347e-2 3.178484167865e-2 6.691639382737e-3 3.076169257227e-2 4.575525250964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018095932138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860445513228e-1 5.134857117995e-1 4.653124847344e-1 7.640221018375e-1 4.432523386534e-1 4.810630658382e-1 1.816955766114e-1 5.205289281153e-1 4.656340675511e-2 2.627608134817e-2 4.649462351614e-3 3.597923150664e-2 4.922299126347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997683434039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757458206755e-1 5.204315263487e-1 4.341438412477e-1 7.548737312983e-1 4.458179319668e-1 5.103261922562e-1 1.796540303782e-1 5.090769537814e-1 4.704531696831e-2 3.406785215782e-2 2.440033593989e-3 3.549842318399e-2 4.856178018170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995239065370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769762213301e-1 5.203676640336e-1 4.432394747893e-1 7.494449033216e-1 4.485934305026e-1 5.023941145534e-1 1.817707983271e-1 5.049099950539e-1 4.719545045085e-2 3.438596075047e-2 3.571648573969e-3 3.434076972607e-2 4.804863395671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016547752575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941238239744e-1 5.102788494822e-1 4.683103760534e-1 7.606636417480e-1 4.452706739848e-1 4.785109812951e-1 1.800127291006e-1 5.178433608153e-1 4.612365446955e-2 2.625028102502e-2 4.912055308042e-3 3.539349712549e-2 4.885382819290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995020881965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746245043733e-1 5.211752976491e-1 4.474209432971e-1 7.529256727386e-1 4.398422207627e-1 5.089332348038e-1 1.773603639662e-1 5.077470667670e-1 4.844325270543e-2 3.401658137829e-2 2.276141292726e-3 3.343874171073e-2 4.681686052043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992077678650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781812206658e-1 5.188310106166e-1 4.505875653520e-1 7.531569240896e-1 4.348262531304e-1 4.986324420348e-1 1.774371242328e-1 5.158815097151e-1 4.737786452296e-2 3.274568727745e-2 2.485047328662e-3 3.452075980110e-2 4.741426988314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996150924389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810976865290e-1 5.166859352484e-1 4.499020515820e-1 7.649867109403e-1 4.418757452869e-1 4.996927138171e-1 1.711469166220e-1 5.070555211234e-1 4.698181720239e-2 3.258375863676e-2 1.822253678949e-3 3.499899271482e-2 4.732082100717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999856605990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780303178935e-1 5.183210649055e-1 4.449193766003e-1 7.605599319009e-1 4.437027343522e-1 5.072406570114e-1 1.739987544125e-1 5.091264196437e-1 4.709561301068e-2 3.296039785131e-2 1.675926433278e-3 3.441620065898e-2 4.780921131605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021617414082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991104882343e-1 5.068878635174e-1 4.742863700459e-1 7.653722261739e-1 4.458574667286e-1 4.977542828031e-1 1.764006548449e-1 4.915490532734e-1 5.011975124958e-2 3.442257795323e-2 4.893438190847e-3 2.884096833735e-2 4.612227272919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993630423758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753792544124e-1 5.192753179623e-1 4.372707830320e-1 7.543823493174e-1 4.524345963799e-1 5.110877396644e-1 1.812106385138e-1 4.976802565654e-1 4.757810635177e-2 3.549309817148e-2 2.940483920549e-3 3.182354130142e-2 4.707425816558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016332785177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989578794356e-1 5.060029489588e-1 4.603479412357e-1 7.467303868974e-1 4.794290363438e-1 5.024264653760e-1 1.935958537119e-1 4.675535220380e-1 4.737290470112e-2 3.207360350997e-2 8.080544535040e-3 2.801869374125e-2 4.574300469268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001293132905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.085870859853e-1 5.745369394653e-1 4.041724660884e-1 6.045506736629e-1 3.983002420417e-1 5.007057770587e-1 2.934829592465e-1 5.374169681695e-1 5.828464551680e-2 6.095097106241e-2 5.593110174273e-2 5.541440482830e-2 4.895889803617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021920438945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809389432714e-1 5.176268351993e-1 4.701211009452e-1 7.525558433510e-1 4.719982141180e-1 4.958034010592e-1 1.915845449049e-1 4.774606498112e-1 4.891994237508e-2 3.386903380794e-2 7.244844327928e-3 2.733378768967e-2 4.646329808417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979095801835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986894560615e-1 5.839868927354e-1 4.266567954842e-1 5.611416441646e-1 3.878182822754e-1 4.934560598320e-1 2.937918230165e-1 5.571989554161e-1 5.072218662327e-2 4.477530664281e-2 6.958678475155e-2 6.454684063640e-2 4.672477419542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013837104260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075597314197e-1 5.731660522137e-1 3.949837356593e-1 6.122180058270e-1 3.961414105813e-1 5.026356022077e-1 2.980865273568e-1 5.397275914178e-1 6.138055725028e-2 6.554430148854e-2 5.505624182747e-2 5.663753988226e-2 5.069980712854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016813243056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994173203738e-1 5.059123077652e-1 4.570881251736e-1 7.503084716409e-1 4.847164160860e-1 5.049829953633e-1 1.906534321368e-1 4.633321026980e-1 4.739427810721e-2 3.267998802858e-2 7.682767814139e-3 2.721022148953e-2 4.543481637915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993119076648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862051189805e-1 5.154661615295e-1 4.536609956439e-1 7.639567497982e-1 4.457330470796e-1 4.965712878212e-1 1.694682286788e-1 5.021909489284e-1 4.732741551583e-2 3.154305310482e-2 2.389578221917e-3 3.181732278739e-2 4.678916855809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991376394002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785056261682e-1 5.189824887970e-1 4.372907956124e-1 7.479670473729e-1 4.522163879998e-1 5.081419527927e-1 1.823728090260e-1 5.019179425329e-1 4.611977182100e-2 3.299730495819e-2 2.983279207442e-3 3.317282467124e-2 4.870816304239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995152504641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818678602590e-1 5.171496001555e-1 4.409188633966e-1 7.507527647007e-1 4.536677148521e-1 5.047775728879e-1 1.808311729028e-1 5.013993035372e-1 4.560633003122e-2 3.301124950155e-2 3.784725922212e-3 3.293321795251e-2 4.845212854190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993861659765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757304565024e-1 5.196005236331e-1 4.473769153920e-1 7.538025410817e-1 4.380208702388e-1 5.077012385765e-1 1.777912705988e-1 5.085281275039e-1 4.816080933486e-2 3.351282998814e-2 2.610139271106e-3 3.390138425964e-2 4.712455338398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996007276461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840350493458e-1 5.156904168647e-1 4.506771430048e-1 7.639341320340e-1 4.517871434704e-1 4.973947181578e-1 1.702968761584e-1 5.012956007060e-1 4.649466577865e-2 3.242390359925e-2 2.195593747738e-3 3.219054637934e-2 4.759148721431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996279066170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830533750385e-1 5.165584236775e-1 4.476241023683e-1 7.604656400239e-1 4.493883069112e-1 5.033285634462e-1 1.723546511932e-1 5.028399249438e-1 4.713184664586e-2 3.190758924748e-2 2.022104918242e-3 3.230746283458e-2 4.729707492150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994339339597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813901119554e-1 5.164713994019e-1 4.507631085531e-1 7.543403605129e-1 4.477042951733e-1 4.999547142298e-1 1.799349372974e-1 5.009178057696e-1 4.731166210995e-2 3.198102640685e-2 3.480954968045e-3 3.362040595448e-2 4.646855726411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018239820198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047454159254e-1 5.040210680223e-1 4.809664684956e-1 7.528114118875e-1 4.495947022260e-1 4.642373970435e-1 1.867079102204e-1 5.130376787031e-1 4.550599298599e-2 2.522893321593e-2 6.822991279756e-3 3.638393053658e-2 4.817591965568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995353881623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771298568285e-1 5.194501543888e-1 4.428807834379e-1 7.549332221426e-1 4.460268907295e-1 5.067214397988e-1 1.784424340200e-1 5.050321978376e-1 4.760970463115e-2 3.341472897316e-2 2.458885470320e-3 3.407368982660e-2 4.717989353748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994627937158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826265033101e-1 5.165764829073e-1 4.532631938892e-1 7.571785726058e-1 4.401171486125e-1 4.989607032779e-1 1.764198325553e-1 5.057804031758e-1 4.756174784552e-2 3.327905998932e-2 3.032597627881e-3 3.314494678023e-2 4.668674458140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019007102870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001867407217e-1 5.061971484387e-1 4.531537931097e-1 7.593792022194e-1 4.749840965815e-1 4.989431202394e-1 1.844742908162e-1 4.803724412948e-1 4.722234250803e-2 3.225767900992e-2 5.922446949418e-3 2.887726867029e-2 4.703653231143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993824992000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894265248208e-1 5.899651426340e-1 3.813166869846e-1 5.906227980437e-1 3.975386886958e-1 5.478702504010e-1 2.904051286205e-1 5.196259647750e-1 5.046787036060e-2 6.243702428326e-2 5.924249164417e-2 5.911775931936e-2 5.578866141744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994370290380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756735593175e-1 5.200375788577e-1 4.519371140124e-1 7.573609527819e-1 4.429518275204e-1 4.951127011390e-1 1.796660524470e-1 5.053878890588e-1 4.740760807672e-2 3.403196798239e-2 2.497461571241e-3 3.515277059259e-2 4.715280702266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009781186405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864216935946e-1 5.134617391114e-1 4.654170794131e-1 7.532263449695e-1 4.469898052644e-1 4.751137156875e-1 1.877836187107e-1 5.189959803302e-1 4.606826726303e-2 2.589605152024e-2 6.369518941689e-3 3.522878303715e-2 4.880858856147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.967754785305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929761107026e-1 5.884287252767e-1 4.034783574538e-1 5.684977542166e-1 3.841266530050e-1 5.420318415563e-1 2.826525700093e-1 5.314152610247e-1 4.920591512001e-2 5.554139907925e-2 6.267635663575e-2 5.542659093693e-2 5.129725028743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038862014046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154782600235e-1 4.975862138608e-1 4.764505149525e-1 7.689806863712e-1 4.704261218425e-1 4.684724647093e-1 1.853386090727e-1 4.951786173766e-1 4.672263374301e-2 2.645288888103e-2 9.915814249861e-3 3.003890505414e-2 4.782028390862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024725570732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930476142331e-1 5.106356292889e-1 4.511782032505e-1 7.625227417607e-1 4.793900399127e-1 4.991046696701e-1 1.807979410674e-1 4.818915129014e-1 4.708151059558e-2 3.712082380802e-2 6.215399951785e-3 2.789730201903e-2 4.784218227267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007968733277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818497883379e-1 5.145953448984e-1 4.546793611315e-1 7.793369396630e-1 4.609874421154e-1 4.890927983395e-1 1.702198181338e-1 4.922652412804e-1 4.596537165532e-2 3.348504584052e-2 2.175870247211e-3 3.548505267944e-2 4.783065895504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999875459908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837907245135e-1 5.145173868491e-1 4.505150017272e-1 7.549541979545e-1 4.537821246212e-1 4.928708240651e-1 1.822344902415e-1 5.001994966569e-1 4.646377759658e-2 3.408122176899e-2 3.493223360039e-3 3.573064400769e-2 4.724234654514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993546984940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747907041198e-1 5.209784290233e-1 4.437118208734e-1 7.473001049396e-1 4.386556895977e-1 5.117917914529e-1 1.818354696289e-1 5.073791416750e-1 4.897334470847e-2 3.368989022927e-2 2.445837831014e-3 3.524298979184e-2 4.675177106900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986236310440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938467784315e-1 5.844518308648e-1 3.889598934906e-1 5.906518090434e-1 3.908773323598e-1 5.468814922277e-1 2.874129785060e-1 5.218364746325e-1 5.041896111387e-2 5.956842159159e-2 6.119085798268e-2 5.659087161275e-2 5.354860858311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983246015321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952841604429e-1 5.841391523144e-1 3.864605197373e-1 5.826853937099e-1 3.983593860318e-1 5.458532443487e-1 2.917624436998e-1 5.166069399356e-1 5.043470838159e-2 6.138298992479e-2 6.230311770485e-2 5.490439401230e-2 5.306956507731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010959805761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861708056485e-1 5.135682204725e-1 4.628972730107e-1 7.572018034088e-1 4.338107002434e-1 4.780270381751e-1 1.851926960538e-1 5.313630025690e-1 4.641984610664e-2 2.599807893570e-2 4.749710473682e-3 3.595563745478e-2 4.960499320836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996704370825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744544352311e-1 5.199253173892e-1 4.478951798464e-1 7.510461627695e-1 4.396090874487e-1 5.060062638000e-1 1.812607527103e-1 5.113227476950e-1 4.758181272281e-2 3.304441620425e-2 2.548877432543e-3 3.480464627805e-2 4.720467129759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997345326318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798879024931e-1 5.178050534252e-1 4.428329895316e-1 7.588909529604e-1 4.442265662551e-1 5.072638332320e-1 1.755631224687e-1 5.072964503078e-1 4.717862810528e-2 3.323928323970e-2 1.847802817778e-3 3.343589556726e-2 4.787684591435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012446635877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923700378873e-1 5.098244208143e-1 4.449880301935e-1 7.615958472867e-1 4.687144628045e-1 5.103989401742e-1 1.808977355660e-1 4.827663809286e-1 4.759105324534e-2 3.333875474811e-2 4.992076727069e-3 2.771842826682e-2 4.725046723445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996051088895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.723752302929e-1 5.215444076824e-1 4.421190532706e-1 7.517781459722e-1 4.407873558928e-1 5.150014002084e-1 1.797699422187e-1 5.070138863111e-1 4.890595564516e-2 3.432309811778e-2 2.258095907231e-3 3.350714842481e-2 4.666736895053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993017120234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827648004322e-1 5.171967696944e-1 4.408130117437e-1 7.547636525858e-1 4.510276218401e-1 5.037915428666e-1 1.762720222577e-1 5.032957614745e-1 4.576096905058e-2 3.314618847648e-2 3.039337309878e-3 3.257948152412e-2 4.856596097749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985771310034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955208547974e-1 5.821971987255e-1 4.247202649766e-1 5.605799606030e-1 3.948118857017e-1 4.929144347804e-1 3.003493237114e-1 5.538550778066e-1 5.172210291410e-2 4.716776680532e-2 7.017232918213e-2 6.481678740166e-2 4.694332262816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017437867789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963520836749e-1 5.093755033692e-1 4.673979799651e-1 7.550599526155e-1 4.673784166584e-1 4.950943364505e-1 1.856161442196e-1 4.804276982584e-1 4.724743748789e-2 3.173707868669e-2 7.050478762519e-3 2.820689144926e-2 4.649386619071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998011467186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785301061017e-1 5.185291987277e-1 4.446843194654e-1 7.593824994516e-1 4.438453413432e-1 5.060124514041e-1 1.741959615173e-1 5.087048953516e-1 4.762783771102e-2 3.455915912661e-2 1.620770861144e-3 3.275561794923e-2 4.756330817502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002035337788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839458433810e-1 5.144154016400e-1 4.474099494114e-1 7.684194675668e-1 4.474560683610e-1 5.031231576366e-1 1.731835715964e-1 5.000816582927e-1 4.803991934820e-2 3.519601508730e-2 2.046487349357e-3 3.244416727923e-2 4.627363083800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995950629017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770072245857e-1 5.183767395735e-1 4.372702815019e-1 7.566261461975e-1 4.495293078342e-1 5.127983661195e-1 1.785302761183e-1 4.998989999929e-1 4.780234629827e-2 3.587852989133e-2 2.584419874172e-3 3.265034203344e-2 4.699764899645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020399417613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975319690077e-1 5.059516198427e-1 4.682830218108e-1 7.662098258348e-1 4.525468708827e-1 4.998796303429e-1 1.811638793043e-1 4.856482309486e-1 4.929666759837e-2 3.314630856082e-2 5.944261733576e-3 2.925273425777e-2 4.554439748797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004089743367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821838112948e-1 5.160652799307e-1 4.482621883645e-1 7.620415508688e-1 4.467323152651e-1 5.101715932494e-1 1.740536460497e-1 4.981967141512e-1 4.975489834338e-2 3.696950259239e-2 2.004008617097e-3 3.241950272565e-2 4.523473191393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997670469582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824436737056e-1 5.167480699848e-1 4.449711323014e-1 7.648666589333e-1 4.556599779008e-1 5.018286354004e-1 1.688327132058e-1 4.984811351522e-1 4.710884656427e-2 3.592457453181e-2 1.825986720495e-3 3.182793847182e-2 4.715112670975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014891819213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938954445536e-1 5.098351701630e-1 4.446874104137e-1 7.552110731044e-1 4.783343810015e-1 5.080014002332e-1 1.844451435948e-1 4.792116606193e-1 4.713163003633e-2 3.329222451161e-2 6.190963786595e-3 2.741017750502e-2 4.724513969001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998469822452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816357608882e-1 5.163717534946e-1 4.416740220796e-1 7.592166223018e-1 4.429772613531e-1 5.058945444090e-1 1.754277190529e-1 5.109072423536e-1 4.663589053608e-2 3.330808463358e-2 1.852588628126e-3 3.405407810040e-2 4.851425462118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996868041882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829065797520e-1 5.160304630846e-1 4.421637735122e-1 7.636633091532e-1 4.457582275944e-1 5.048563816955e-1 1.712134891650e-1 5.073457793041e-1 4.699344740008e-2 3.329902555978e-2 1.751189019590e-3 3.306156419633e-2 4.782481244508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998346423220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779901927139e-1 5.183071806870e-1 4.422298276981e-1 7.563698957821e-1 4.431041942131e-1 5.081969865972e-1 1.780823963177e-1 5.096879169929e-1 4.769355079309e-2 3.273795487935e-2 1.991046115298e-3 3.454676542640e-2 4.740851500433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987124999993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913367486344e-1 5.842070315711e-1 4.080626806134e-1 5.867397058884e-1 3.918459082678e-1 5.321516699584e-1 2.938646224832e-1 5.191714720561e-1 5.078649962637e-2 5.795727829830e-2 5.781617261794e-2 5.955364027620e-2 5.363156970132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981773681567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850959558993e-1 5.887766837024e-1 3.841759305452e-1 5.737138733663e-1 3.948841109656e-1 5.520234555083e-1 2.955973490053e-1 5.246787987498e-1 4.855420239004e-2 6.256673869643e-2 6.638262744306e-2 5.229692707622e-2 5.302702821934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017334200638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915963069093e-1 5.097504442434e-1 4.631873106293e-1 7.627350597076e-1 4.467818911832e-1 4.817751343992e-1 1.821486536831e-1 5.179503374091e-1 4.702003809812e-2 2.640565580101e-2 4.944476070417e-3 3.430700419324e-2 4.873188831071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994975978136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.720763907266e-1 5.212005906467e-1 4.465360399217e-1 7.482401622399e-1 4.335176703734e-1 5.067184988613e-1 1.822012461838e-1 5.162793142216e-1 4.808407549332e-2 3.546583285151e-2 2.256069839133e-3 3.494818676976e-2 4.745190000755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019618795369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036579983088e-1 5.059239365985e-1 4.628699809458e-1 7.645047739137e-1 4.535195873027e-1 4.813728032581e-1 1.730642130590e-1 5.114198526705e-1 4.621092881167e-2 2.657692075952e-2 3.499624404415e-3 3.703675623462e-2 4.996141910123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018514035916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968394285587e-1 5.078717780801e-1 4.437128132791e-1 7.664925247506e-1 4.684200463092e-1 5.111708094613e-1 1.776601042848e-1 4.832943786913e-1 4.891013479360e-2 3.376744141050e-2 4.182500498261e-3 2.907448155913e-2 4.711759423918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996176698799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774416455217e-1 5.188725602862e-1 4.502864617424e-1 7.586792735350e-1 4.386004728483e-1 5.052163600271e-1 1.771993801445e-1 5.057851523647e-1 4.828360451902e-2 3.409076784793e-2 2.326648962792e-3 3.322831640183e-2 4.616605459758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999822438777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761130251332e-1 5.187267400527e-1 4.424551125279e-1 7.628312751442e-1 4.471832376993e-1 5.080464040349e-1 1.742171207300e-1 5.060211362048e-1 4.757602890805e-2 3.491359990942e-2 1.897809463225e-3 3.232653764408e-2 4.751441132536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995283740851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850721727227e-1 5.852181030872e-1 4.098384856602e-1 5.817813601995e-1 3.872119947407e-1 5.301310803671e-1 3.081949019754e-1 5.176319524415e-1 5.198054629076e-2 6.184233298558e-2 6.097201832903e-2 6.103200063898e-2 5.437679141246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016536424123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994210015313e-1 5.069344154740e-1 4.547671360798e-1 7.541708841923e-1 4.711944290190e-1 5.001866036670e-1 1.839232406230e-1 4.836749614646e-1 4.741262425879e-2 3.286954990847e-2 5.594128205375e-3 2.907656104446e-2 4.731088865546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990021073905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774802665162e-1 5.196838578330e-1 4.435968213148e-1 7.528630669957e-1 4.420097216835e-1 5.063927819258e-1 1.782759350982e-1 5.065127717711e-1 4.792945799666e-2 3.311454664816e-2 2.718813888107e-3 3.270059383084e-2 4.674243840331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993182473364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775081480469e-1 5.184232031006e-1 4.525808256519e-1 7.517988228261e-1 4.364529256904e-1 5.015523683054e-1 1.814920417138e-1 5.104615995167e-1 4.799104179021e-2 3.234330969473e-2 3.022346778506e-3 3.316421809126e-2 4.639162215748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015748183829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941033405518e-1 5.095422877227e-1 4.411358495746e-1 7.513816921955e-1 4.723700404941e-1 5.120178595955e-1 1.884195044001e-1 4.846225598461e-1 4.751685876881e-2 3.383857027879e-2 6.491142742632e-3 2.695299187081e-2 4.735548578783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976379010045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845641612196e-1 5.890234399678e-1 3.795934952490e-1 5.709154594250e-1 4.030688940008e-1 5.531890857438e-1 2.967430892131e-1 5.197125377881e-1 4.895866076335e-2 6.090211979960e-2 6.629833591344e-2 5.161263989899e-2 5.179709106253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014057449638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970370804500e-1 5.084288631438e-1 4.696533976149e-1 7.613541657271e-1 4.465826317687e-1 4.765237261603e-1 1.781801754054e-1 5.151016204705e-1 4.645405803385e-2 2.604318277468e-2 5.358902510085e-3 3.505309093348e-2 4.828655464533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997781978964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776725969166e-1 5.189811937973e-1 4.420615638107e-1 7.558357017657e-1 4.423887089536e-1 5.089493770366e-1 1.789431356041e-1 5.062872067962e-1 4.839076367217e-2 3.377335909776e-2 2.394066810843e-3 3.494736860093e-2 4.715693610152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995856431234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759756261518e-1 5.199927201720e-1 4.403116932797e-1 7.579649845149e-1 4.468119046258e-1 5.125193153113e-1 1.744447094357e-1 5.055627697513e-1 4.808424795199e-2 3.270921651999e-2 1.913221769476e-3 3.247395217382e-2 4.709206957607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997917889988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771347218430e-1 5.186903552676e-1 4.445636018664e-1 7.555323699498e-1 4.446611125461e-1 5.045474524446e-1 1.802275907897e-1 5.082353824220e-1 4.679649587721e-2 3.297278845688e-2 2.691260919433e-3 3.383279986783e-2 4.803195773736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000099701151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787407115132e-1 5.173389763701e-1 4.524793323547e-1 7.549036253463e-1 4.400943893508e-1 4.983045373819e-1 1.808294967078e-1 5.113545905082e-1 4.731948750928e-2 3.288175083078e-2 3.137670365794e-3 3.534528753872e-2 4.736984537347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018049436559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928047912132e-1 5.089960838745e-1 4.739034431842e-1 7.512546652902e-1 4.451807371953e-1 4.706069183142e-1 1.885509252869e-1 5.237010402287e-1 4.563854429173e-2 2.599452725528e-2 5.836760833394e-3 3.645349421115e-2 4.912750538048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994788918015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752577835073e-1 5.205019213706e-1 4.395136281726e-1 7.483316096656e-1 4.446708440021e-1 5.064682907188e-1 1.810567775044e-1 5.128795472478e-1 4.631232775038e-2 3.299974961691e-2 2.646768992362e-3 3.472208677915e-2 4.942758268669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993523498872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794051179466e-1 5.182469004983e-1 4.436528518363e-1 7.579269687227e-1 4.415747985327e-1 5.079495466809e-1 1.727659408778e-1 5.098444618571e-1 4.771086844085e-2 3.230272500829e-2 1.905730052870e-3 3.306286148284e-2 4.717472693479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998921509041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804470281307e-1 5.167588417540e-1 4.527339781183e-1 7.586367422398e-1 4.440329755723e-1 4.996937117971e-1 1.770137159179e-1 5.058218224664e-1 4.743914958867e-2 3.198148610821e-2 2.673958242156e-3 3.478690511264e-2 4.690119399284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997790085470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830101037638e-1 5.162046047820e-1 4.451610970417e-1 7.636560748634e-1 4.448319525805e-1 5.025854601938e-1 1.718143125788e-1 5.084378125085e-1 4.699388731806e-2 3.208050169811e-2 2.162208112659e-3 3.309965910342e-2 4.775241092568e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979959632893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184360095448e0 4.173590674326e-1 1.148678305903e0 1.140187501195e0 1.866047021467e0 1.566909405141e-1 8.088458052102e-2 -6.329420579425e-2 5.215134462514e-3 1.726328440047e-2 1.307315682773e-2 9.833946719708e-3 3.660803797008e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983560972475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197682587116e0 4.101643606487e-1 1.697673528554e0 1.132867687658e0 1.337461529436e0 -1.274430778668e-2 7.581864578156e-2 9.691424385973e-2 3.947453837112e-3 1.130994701688e-2 1.276614098163e-2 1.507645764567e-2 4.622697725533e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969216220789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177658931047e0 4.215793913856e-1 1.687699121285e0 1.127734130795e0 1.327068140171e0 -5.619027177673e-3 7.959850424002e-2 1.048559720095e-1 4.000020782406e-3 1.160097164634e-2 1.317151100586e-2 1.529228741618e-2 4.576266182482e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971482620883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.168514565523e0 4.248715512396e-1 1.133788491315e0 1.148349027164e0 1.853678242243e0 1.642423217201e-1 8.482751450167e-2 -5.734247812147e-2 5.725818900679e-3 1.742508595585e-2 1.344553896566e-2 9.950006177669e-3 4.006935298950e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004615517678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241896444665e0 3.860968316971e-1 1.703604038419e0 1.133052150600e0 1.358959969993e0 -1.952015796174e-2 7.259953645158e-2 8.168551974733e-2 3.894156572338e-3 1.086029991431e-2 1.226270740667e-2 1.452918005770e-2 4.694840114748e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983697949350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200218122036e0 4.081039475108e-1 1.694496021410e0 1.128237542194e0 1.335741288561e0 -9.235356093782e-3 7.767201073144e-2 9.997074678333e-2 4.278444777918e-3 1.124720569547e-2 1.313878688946e-2 1.494288094124e-2 4.886307912742e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005160360202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243870735007e0 3.856546137916e-1 1.183586946371e0 1.139118593644e0 1.874987595266e0 1.321273954619e-1 7.056389040271e-2 -7.095538666246e-2 4.822239715347e-3 1.641764228572e-2 1.244120367903e-2 8.965815392705e-3 3.559075847685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986920839245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211214110382e0 4.047132746498e-1 1.643319152039e0 1.129698603335e0 1.390219105473e0 7.694124183366e-4 7.796421727048e-2 8.044451457259e-2 3.878158469358e-3 1.167758927115e-2 1.253573990833e-2 1.551406687476e-2 4.972894581066e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.958473310400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173935390198e0 4.244353413520e-1 1.141309198892e0 1.110352452792e0 1.837548359583e0 1.805360812575e-1 8.501859003625e-2 -4.562308862166e-2 5.287904707801e-3 1.727630626736e-2 1.474136398267e-2 9.501515814489e-3 4.153894138444e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971108078423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182898460717e0 4.192038013550e-1 1.653567809200e0 1.127488307375e0 1.352294545383e0 4.300208418743e-3 8.452706428155e-2 9.685692664816e-2 4.147421203184e-3 1.174344812294e-2 1.305977772861e-2 1.600218453968e-2 5.018123450177e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990061189319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221720873310e0 3.992491764026e-1 1.681293578063e0 1.114470519178e0 1.388449280622e0 -1.027154168882e-2 7.221244276559e-2 7.643839768717e-2 3.579423336857e-3 1.129288084898e-2 1.237357132902e-2 1.495852022170e-2 4.294067242293e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981660180271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197680091191e0 4.103137909967e-1 1.705009404725e0 1.115191071832e0 1.338322924552e0 -1.251313441822e-2 7.832614125323e-2 1.010663611316e-1 4.121656651063e-3 1.128590352692e-2 1.304222483266e-2 1.502545963452e-2 4.788284361945e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970076946104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188832085325e0 4.162384470964e-1 1.678868165877e0 1.111208484434e0 1.344501054380e0 -3.463623733388e-3 8.088844861564e-2 1.039847175141e-1 4.197651822222e-3 1.150031921229e-2 1.329484617025e-2 1.512077925201e-2 4.905570139245e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970208534531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186451808998e0 4.173171043527e-1 1.676712586122e0 1.108605013336e0 1.349083122846e0 -1.662553100024e-3 8.087400848078e-2 1.037803109609e-1 4.068415268013e-3 1.148754261256e-2 1.353717164515e-2 1.509831718799e-2 4.855685819984e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004280623269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240111331171e0 3.874900749639e-1 1.694555345993e0 1.138809111350e0 1.365293990525e0 -1.713121271050e-2 7.067706132199e-2 7.834076011511e-2 3.791951213258e-3 1.097052855245e-2 1.229798061596e-2 1.447091156083e-2 4.602788597369e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996799820672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230182286262e0 3.926028061854e-1 1.183557453902e0 1.127918989780e0 1.866108732065e0 1.424239149853e-1 7.226991374557e-2 -6.539952965189e-2 5.001980299491e-3 1.641025327748e-2 1.295410833752e-2 8.985203942825e-3 3.783707541625e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.021747953000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.274726993271e0 3.691163559995e-1 1.233355042643e0 1.118750722482e0 1.876764235418e0 1.164987997654e-1 6.409324851812e-2 -7.597442560659e-2 4.724653052003e-3 1.562192595317e-2 1.193642374439e-2 8.717029376569e-3 3.416948382102e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966105879067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178086597838e0 4.212161361248e-1 1.677685514188e0 1.120283693645e0 1.329340312556e0 -1.105213763125e-4 8.131525006712e-2 1.088353873971e-1 4.229261169871e-3 1.159728056073e-2 1.357663160610e-2 1.524186165266e-2 4.808473636757e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.907607152502e-2" y3="-1.434373578736e-2" z3="6.422787520366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188403141664e0" y3="6.956015285445e-1" z3="6.828070431869e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174108199178e0" y3="2.133008145326e0" z3="-2.422082130462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535136563900e-2" y3="2.888085703202e0" z3="7.659288297640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506966355323e0" y3="-1.915394323287e-3" z3="1.268475060941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273331112332e0" y3="6.968056376191e-1" z3="-1.768407158447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273967424358e0" y3="2.194492441854e0" z3="-1.029012891596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510132849465e0" y3="2.867133837012e0" z3="2.174224370416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944169549560e0" y3="3.230341186235e-4" z3="1.341665331937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706790672839e0" y3="7.104789292114e-1" z3="9.719107796445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682371434488e0" y3="2.134248110026e0" z3="1.161671092052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905137898127e0" y3="2.879216230749e0" z3="-9.568913275001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362813276906e0" y3="-3.124098874964e-2" z3="3.419749983323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170439226202e0" y3="6.778617427631e-1" z3="1.701446971939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200312254876e0" y3="2.124014869640e0" z3="-2.222424225878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398141686795e0" y3="2.858028996318e0" z3="1.215744632801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872335823297e0" y3="-1.940240890121e-2" z3="1.147550760298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623804961947e0" y3="6.809562071507e-1" z3="-2.089611844150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629572591542e0" y3="2.140980481837e0" z3="2.416996609018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858119245795e0" y3="2.841512898878e0" z3="3.044109985457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230343058309e1" y3="-1.994279425293e-2" z3="2.593816190898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106129572384e1" y3="6.882972973009e-1" z3="2.318097452298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106456192914e1" y3="2.132733931883e0" z3="2.876759862083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226777756438e1" y3="2.859666338166e0" z3="2.641877045184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472455403069e1" y3="6.644020496361e-3" z3="1.596309134777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351919177031e1" y3="6.864103037387e-1" z3="1.494804882144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348683223048e1" y3="2.138118761296e0" z3="-7.396086126477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475937492503e1" y3="2.895620513833e0" z3="-8.284386943468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725267875215e1" y3="-1.295209525051e-2" z3="-2.411989256422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595020423313e1" y3="7.467094098398e-1" z3="-2.703359268190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599494216117e1" y3="2.163904851470e0" z3="5.243075783241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718895132456e1" y3="2.833634224658e0" z3="1.528023498258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969671509691e1" y3="2.042405034443e-2" z3="9.457223702105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847007325468e1" y3="7.423275228499e-1" z3="3.604898001912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842527536597e1" y3="2.116304537491e0" z3="8.597770719511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964039297788e1" y3="2.874761395725e0" z3="-1.328597664163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.055172573765e-2" y3="4.255898366685e0" z3="2.485972891005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234526880391e0" y3="4.971045652693e0" z3="2.427148796198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227390401295e0" y3="6.396350654891e0" z3="3.038688492644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.205635370991e-3" y3="7.101886955287e0" z3="3.317909848805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495714712949e0" y3="4.280850099687e0" z3="3.599735960808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252520665411e0" y3="4.987907853454e0" z3="3.544987152337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236931051917e0" y3="6.386601747133e0" z3="3.632763003227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471156737206e0" y3="7.117570216328e0" z3="3.313446734086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941116707197e0" y3="4.289650349562e0" z3="2.509916002786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720337443485e0" y3="4.988894528237e0" z3="3.796125262033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724891253040e0" y3="6.413108992754e0" z3="2.974374445184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930742011008e0" y3="7.076840255377e0" z3="8.891573840893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392432640320e0" y3="4.236412158027e0" z3="2.558727441603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157705923915e0" y3="4.964425468205e0" z3="2.531529637866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169844711786e0" y3="6.387128227019e0" z3="1.820378824708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393989655064e0" y3="7.058385807719e0" z3="8.308206285992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841907098650e0" y3="4.250484808656e0" z3="3.930494867500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616429377048e0" y3="4.959523572134e0" z3="3.554381721338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616455092069e0" y3="6.363802501238e0" z3="2.444437945838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850168236941e0" y3="7.060335719809e0" z3="1.879127290411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228691886476e1" y3="4.256535489858e0" z3="3.476789004117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106719040547e1" y3="4.964759774135e0" z3="4.180554141869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105213478976e1" y3="6.385029869158e0" z3="3.384184700512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229112092939e1" y3="7.106892620613e0" z3="3.038647729465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474772825404e1" y3="4.307931886488e0" z3="2.379015856403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352600946411e1" y3="4.984428923057e0" z3="3.359919130369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352242921251e1" y3="6.391560833103e0" z3="3.973680374261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475408910219e1" y3="7.095312127884e0" z3="3.655389439546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721520297075e1" y3="4.272042882179e0" z3="1.883034772875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597573336513e1" y3="4.991397480371e0" z3="2.387904730438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596362689565e1" y3="6.390570030311e0" z3="2.722387598242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716474854630e1" y3="7.119482632517e0" z3="-6.710134537391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966574604477e1" y3="4.287672475304e0" z3="1.790857535453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842621646365e1" y3="4.952416135235e0" z3="1.678494260413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846029761847e1" y3="6.377446012460e0" z3="-1.125166197088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969266503154e1" y3="7.104014239684e0" z3="1.428220795993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.755425532728e-2" y3="8.493650825874e0" z3="1.892540842467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225545162902e0" y3="9.213986304978e0" z3="1.929885426412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226282409645e0" y3="1.065261402318e1" z3="1.907105103979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.427591836161e-2" y3="1.138130667094e1" z3="9.249676034997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454145639836e0" y3="8.487438367509e0" z3="1.824571395059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216907913443e0" y3="9.186190268264e0" z3="-6.176069694968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239535632686e0" y3="1.067103115120e1" z3="-1.559462755402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506665506226e0" y3="1.135552212565e1" z3="1.702292449414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918597707715e0" y3="8.478140658737e0" z3="-3.207666994903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647896000943e0" y3="9.226804809975e0" z3="-1.964732279676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707709688540e0" y3="1.065961072165e1" z3="1.104415375735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930332956140e0" y3="1.134261847326e1" z3="2.784297862981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430955242811e0" y3="8.491677971360e0" z3="-2.076926316015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.174146306813e0" y3="9.264556680940e0" z3="-3.219079032775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169976130717e0" y3="1.066523491985e1" z3="1.325939562105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377906210107e0" y3="1.133489385628e1" z3="2.820772529202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850241330342e0" y3="8.471459175710e0" z3="-1.814937475855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644344320094e0" y3="9.241428741652e0" z3="5.179805103887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625737116859e0" y3="1.061322054344e1" z3="1.997779761286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865365188918e0" y3="1.134032610137e1" z3="2.454306148299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231491160818e1" y3="8.461926134840e0" z3="5.199084766890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112093580824e1" y3="9.224336230691e0" z3="-2.717470938799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108352742641e1" y3="1.066106458025e1" z3="5.977356742676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228906668607e1" y3="1.136019157460e1" z3="1.576651681382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477967431399e1" y3="8.499398291564e0" z3="1.399213663462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354825382662e1" y3="9.150404043713e0" z3="-2.005191583691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352753874588e1" y3="1.069667718141e1" z3="-2.045194753393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477438479381e1" y3="1.137919298174e1" z3="5.410206433109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720714326984e1" y3="8.547946939668e0" z3="1.615500238766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706551625e1" y3="9.228884859218e0" z3="1.149214923131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598859478343e1" y3="1.065567167917e1" z3="5.381811987362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722041528969e1" y3="1.132840893892e1" z3="1.539736539458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966763138639e1" y3="8.505268664112e0" z3="1.769724070670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842519112802e1" y3="9.216628259559e0" z3="1.947108155297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843376786201e1" y3="1.064407822089e1" z3="2.545939699610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967450574116e1" y3="1.135720391294e1" z3="2.619742180185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.581348120839e-3" y3="1.275882055313e1" z3="9.311334527915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203930364945e0" y3="1.349566286592e1" z3="2.002871099960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219726719203e0" y3="1.489617959886e1" z3="6.506198719024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.094297253279e-2" y3="1.560001142868e1" z3="-3.563261569128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510278641525e0" y3="1.274521520960e1" z3="2.676063635955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285633377371e0" y3="1.342139120912e1" z3="-1.353333807067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289665131922e0" y3="1.489092782539e1" z3="-3.324127686107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493267666040e0" y3="1.560980978711e1" z3="7.060048429200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930426188087e0" y3="1.275582790478e1" z3="4.286329973172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701292218723e0" y3="1.346674141096e1" z3="3.509818611111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692790359068e0" y3="1.489814044621e1" z3="2.548293081194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922581166131e0" y3="1.560050445298e1" z3="2.666447314615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394413417199e0" y3="1.275841668586e1" z3="4.089716528985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163646471803e0" y3="1.346793136900e1" z3="4.306246543408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160307534953e0" y3="1.488339136226e1" z3="3.100326791015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381767150707e0" y3="1.556358281357e1" z3="1.450197015434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868880854026e0" y3="1.275475502070e1" z3="3.081674656722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618938951233e0" y3="1.346839622306e1" z3="3.283510025133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588877029424e0" y3="1.486666631221e1" z3="1.804095278318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820331943453e0" y3="1.559279712846e1" z3="-1.485042345048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230293398435e1" y3="1.275643229484e1" z3="3.613696861994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108390289738e1" y3="1.344857380882e1" z3="2.975720738672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110154306848e1" y3="1.485978049938e1" z3="-5.990869356039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234742012083e1" y3="1.558912204733e1" z3="6.324803386277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473185393377e1" y3="1.277671787346e1" z3="2.251430870794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353788232889e1" y3="1.347669884104e1" z3="3.559016647456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352914681269e1" y3="1.491205470927e1" z3="2.402293058844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478422899966e1" y3="1.562904108314e1" z3="2.101035700644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724664498464e1" y3="1.276461585605e1" z3="-6.712971540043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595352996329e1" y3="1.351719083504e1" z3="-6.452304274853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600115603080e1" y3="1.494360945986e1" z3="2.127075412802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722676221219e1" y3="1.561037867554e1" z3="2.640653526485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968509348605e1" y3="1.278003640483e1" z3="2.865702108989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847340478070e1" y3="1.349173226774e1" z3="2.244194692914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846458601303e1" y3="1.488872979287e1" z3="2.622598376724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968625492500e1" y3="1.560415869451e1" z3="2.072194903151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.927970344316e-4" y3="1.708018119859e1" z3="-2.194416006262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236401658472e0" y3="1.775125197974e1" z3="1.654085796672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213148366080e0" y3="1.916195342504e1" z3="2.245829179992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520306752919e-2" y3="1.986241078418e1" z3="1.826811108151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473816366309e0" y3="1.701442980940e1" z3="1.328115469222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264394847819e0" y3="1.775455672227e1" z3="6.272163046617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260110469824e0" y3="1.913312061558e1" z3="1.926183618176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495021471257e0" y3="1.986046337851e1" z3="2.382740384252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905689901905e0" y3="1.699970354190e1" z3="1.729741788042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703042420683e0" y3="1.771725519383e1" z3="2.183350605011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709110794440e0" y3="1.914402002559e1" z3="2.335943846666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938228406419e0" y3="1.985431596573e1" z3="1.766650630893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408854689045e0" y3="1.698258293133e1" z3="-2.224581458069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119806455335e0" y3="1.772246628249e1" z3="-1.689690974180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151911999623e0" y3="1.915311783084e1" z3="7.345636572686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365950229385e0" y3="1.983638722317e1" z3="6.227517675662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852253653225e0" y3="1.704813065097e1" z3="1.370971080019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636116723470e0" y3="1.774270961630e1" z3="9.577168365345e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619227677960e0" y3="1.913775565888e1" z3="4.843814523313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848705619478e0" y3="1.983924810286e1" z3="1.323119059147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230691744384e1" y3="1.699467702671e1" z3="-3.014645996428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106821576198e1" y3="1.772963858990e1" z3="-2.497216053757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107548512735e1" y3="1.913045815747e1" z3="1.017359610722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231289262998e1" y3="1.984357169499e1" z3="1.409598063750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480424386521e1" y3="1.702436029127e1" z3="1.438705139475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359705262497e1" y3="1.774261387317e1" z3="-2.233873290341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354884636022e1" y3="1.917395317497e1" z3="3.337113454048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476316967841e1" y3="1.986757620505e1" z3="3.165151112330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722641853805e1" y3="1.702424583686e1" z3="3.175701445972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601028715761e1" y3="1.773341202938e1" z3="2.271325552368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600925930854e1" y3="1.914959540507e1" z3="6.883680646245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721702826860e1" y3="1.982846427362e1" z3="4.943101826482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967632407213e1" y3="1.703933880297e1" z3="2.295543676713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844839613278e1" y3="1.774125479323e1" z3="2.992449334766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844675199657e1" y3="1.915358324481e1" z3="2.137296151345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967694683787e1" y3="1.987144238956e1" z3="1.983716005469e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.012522529307e-1" y3="1.643777499371e1" z3="-1.529174268616e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.681368832790e0" y3="1.730039140057e1" z3="-1.446958257378e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301597713372e1" y3="1.735950807405e1" z3="-1.506469013353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419337282596e0" y3="1.403218301239e1" z3="-1.467412588399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045895758581e1" y3="1.515314165732e1" z3="-1.377017398839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658615355221e1" y3="1.314213432112e1" z3="-1.313790196964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.251955390892e0" y3="9.900140014293e0" z3="-1.381484712621e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902268033174e0" y3="8.945631410725e0" z3="-1.520515823489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348724631848e1" y3="9.930632672622e0" z3="-1.427010145812e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131257933988e0" y3="8.793986289126e0" z3="-1.499350435666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047049750005e1" y3="8.789245303632e0" z3="-1.492670307240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776824991515e1" y3="6.730073690682e0" z3="-1.341103382535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859835668736e0" y3="2.570979623641e0" z3="-1.431088286991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503348511837e0" y3="2.580966740389e0" z3="-1.398834267775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407515712082e1" y3="2.558950254846e0" z3="-1.351663187268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305381009886e0" y3="1.476880575811e0" z3="-1.402459093442e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.653371103949e0" y3="1.431613092626e0" z3="-1.440326826279e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661871862292e1" y3="3.698976814524e-1" z3="-1.498034224201e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0191,-.0143,.0642;-1.1884,.6956,.0068;-1.1741,2.133,-.2422;.0254,2.8881,.0766;2.507,-.0019,.1268;1.2733,.6968,-.1768;1.274,2.1945,-.1029;2.5101,2.8671,.2174;4.9442,.0003,.1342;3.7068,.7105,.0972;3.6824,2.1342,.1162;4.9051,2.8792,-.0957;7.3628,-.0312,.0342;6.1704,.6779,.017;6.2003,2.124,-.2222;7.3981,2.858,.1216;9.8723,-.0194,.1148;8.6238,.681,-.209;8.6296,2.141,.0242;9.8581,2.8415,.3044;12.3034,-.0199,.2594;11.0613,.6883,.2318;11.0646,2.1327,.2877;12.2678,2.8597,.2642;14.7246,.0066,.016;13.5192,.6864,.1495;13.4868,2.1381,-.074;14.7594,2.8956,-.0828;17.2527,-.013,-.2412;15.9502,.7467,-.2703;15.9949,2.1639,.0524;17.189,2.8336,.1528;19.6967,.0204,.0946;18.4701,.7423,.036;18.4253,2.1163,.086;19.6404,2.8748,-.1329;.0106,4.2559,.2486;-1.2345,4.971,.2427;-1.2274,6.3964,.3039;-.0042,7.1019,.3318;2.4957,4.2809,.36;1.2525,4.9879,.3545;1.2369,6.3866,.3633;2.4712,7.1176,.3313;4.9411,4.2897,.251;3.7203,4.9889,.3796;3.7249,6.4131,.2974;4.9307,7.0768,.0889;7.3924,4.2364,.2559;6.1577,4.9644,.2532;6.1698,6.3871,.182;7.394,7.0584,.0831;9.8419,4.2505,.393;8.6164,4.9595,.3554;8.6165,6.3638,.2444;9.8502,7.0603,.1879;12.2869,4.2565,.3477;11.0672,4.9648,.4181;11.0521,6.385,.3384;12.2911,7.1069,.3039;14.7477,4.3079,.2379;13.526,4.9844,.336;13.5224,6.3916,.3974;14.7541,7.0953,.3655;17.2152,4.272,.1883;15.9757,4.9914,.2388;15.9636,6.3906,.2722;17.1647,7.1195,-.0671;19.6657,4.2877,.1791;18.4262,4.9524,.1678;18.4603,6.3774,-.1125;19.6927,7.104,.1428;-.0276,8.4937,.1893;-1.2255,9.214,.193;-1.2263,10.6526,.1907;-.0143,11.3813,.0925;2.4541,8.4874,.1825;1.2169,9.1862,-.0618;1.2395,10.671,-.1559;2.5067,11.3555,.1702;4.9186,8.4781,-.3208;3.6479,9.2268,-.1965;3.7077,10.6596,.1104;4.9303,11.3426,.2784;7.431,8.4917,-.2077;6.1741,9.2646,-.3219;6.17,10.6652,.1326;7.3779,11.3349,.2821;9.8502,8.4715,-.1815;8.6443,9.2414,.0518;8.6257,10.6132,.1998;9.8654,11.3403,.2454;12.3149,8.4619,.052;11.1209,9.2243,-.2717;11.0835,10.6611,.0598;12.2891,11.3602,.1577;14.7797,8.4994,.1399;13.5483,9.1504,-.2005;13.5275,10.6967,-.2045;14.7744,11.3792,.0541;17.2071,8.5479,.1616;15.9771,9.2289,.1149;15.9886,10.6557,.0538;17.2204,11.3284,.154;19.6676,8.5053,.177;18.4252,9.2166,.1947;18.4338,10.6441,.2546;19.6745,11.3572,.262;.0046,12.7588,.0931;-1.2039,13.4957,.2003;-1.2197,14.8962,.0651;-.0109,15.6,-.3563;2.5103,12.7452,.2676;1.2856,13.4214,-.1353;1.2897,14.8909,-.3324;2.4933,15.6098,.0706;4.9304,12.7558,.4286;3.7013,13.4667,.351;3.6928,14.8981,.2548;4.9226,15.6005,.2666;7.3944,12.7584,.409;6.1636,13.4679,.4306;6.1603,14.8834,.31;7.3818,15.5636,.145;9.8689,12.7548,.3082;8.6189,13.4684,.3284;8.5889,14.8667,.1804;9.8203,15.5928,-.1485;12.3029,12.7564,.3614;11.0839,13.4486,.2976;11.1015,14.8598,-.0599;12.3474,15.5891,.0632;14.7319,12.7767,.2251;13.5379,13.4767,.3559;13.5291,14.9121,.2402;14.7842,15.629,.2101;17.2466,12.7646,-.0671;15.9535,13.5172,-.0645;16.0012,14.9436,.2127;17.2268,15.6104,.2641;19.6851,12.78,.2866;18.4734,13.4917,.2244;18.4646,14.8887,.2623;19.6863,15.6042,.2072;-.0003,17.0802,-.2194;-1.2364,17.7513,.1654;-1.2131,19.162,.2246;.0252,19.8624,.1827;2.4738,17.0144,.1328;1.2644,17.7546,.0627;1.2601,19.1331,.1926;2.495,19.8605,.2383;4.9057,16.9997,.173;3.703,17.7173,.2183;3.7091,19.144,.2336;4.9382,19.8543,.1767;7.4089,16.9826,-.2225;6.1198,17.7225,-.169;6.1519,19.1531,.0735;7.366,19.8364,.0623;9.8523,17.0481,.0137;8.6361,17.7427,.0096;8.6192,19.1378,.0484;9.8487,19.8392,.1323;12.3069,16.9947,-.3015;11.0682,17.7296,-.025;11.0755,19.1305,.1017;12.3129,19.8436,.141;14.8042,17.0244,.1439;13.5971,17.7426,-.2234;13.5488,19.174,.0334;14.7632,19.8676,.0317;17.2264,17.0242,.3176;16.0103,17.7334,.2271;16.0093,19.1496,.0688;17.217,19.8285,.0494;19.6763,17.0393,.2296;18.4484,17.7413,.2992;18.4468,19.1536,.2137;19.6769,19.8714,.1984;-.1013,16.4378,-1.5292;6.6814,17.3004,-1.447;13.016,17.3595,-1.5065;1.4193,14.0322,-1.4674;10.459,15.1531,-1.377;16.5862,13.1421,-1.3138;1.252,9.9001,-1.3815;6.9023,8.9456,-1.5205;13.4872,9.9306,-1.427;4.1313,8.794,-1.4994;10.4705,8.7892,-1.4927;17.7682,6.7301,-1.3411;-1.8598,2.571,-1.4311;5.5033,2.581,-1.3988;14.0752,2.559,-1.3517;1.3054,1.4769,-1.4025;8.6534,1.4316,-1.4403;16.6187,.3699,-1.498;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="84">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.907607152502e-2" y3="-1.434373578736e-2" z3="6.422787520366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188403141664e0" y3="6.956015285445e-1" z3="6.828070431869e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174108199178e0" y3="2.133008145326e0" z3="-2.422082130462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.535136563900e-2" y3="2.888085703202e0" z3="7.659288297640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506966355323e0" y3="-1.915394323287e-3" z3="1.268475060941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273331112332e0" y3="6.968056376191e-1" z3="-1.768407158447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273967424358e0" y3="2.194492441854e0" z3="-1.029012891596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510132849465e0" y3="2.867133837012e0" z3="2.174224370416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944169549560e0" y3="3.230341186235e-4" z3="1.341665331937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706790672839e0" y3="7.104789292114e-1" z3="9.719107796445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682371434488e0" y3="2.134248110026e0" z3="1.161671092052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905137898127e0" y3="2.879216230749e0" z3="-9.568913275001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362813276906e0" y3="-3.124098874964e-2" z3="3.419749983323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170439226202e0" y3="6.778617427631e-1" z3="1.701446971939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200312254876e0" y3="2.124014869640e0" z3="-2.222424225878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398141686795e0" y3="2.858028996318e0" z3="1.215744632801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872335823297e0" y3="-1.940240890121e-2" z3="1.147550760298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623804961947e0" y3="6.809562071507e-1" z3="-2.089611844150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629572591542e0" y3="2.140980481837e0" z3="2.416996609018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858119245795e0" y3="2.841512898878e0" z3="3.044109985457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230343058309e1" y3="-1.994279425293e-2" z3="2.593816190898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106129572384e1" y3="6.882972973009e-1" z3="2.318097452298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106456192914e1" y3="2.132733931883e0" z3="2.876759862083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226777756438e1" y3="2.859666338166e0" z3="2.641877045184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472455403069e1" y3="6.644020496361e-3" z3="1.596309134777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351919177031e1" y3="6.864103037387e-1" z3="1.494804882144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348683223048e1" y3="2.138118761296e0" z3="-7.396086126477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475937492503e1" y3="2.895620513833e0" z3="-8.284386943468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725267875215e1" y3="-1.295209525051e-2" z3="-2.411989256422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595020423313e1" y3="7.467094098398e-1" z3="-2.703359268190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599494216117e1" y3="2.163904851470e0" z3="5.243075783241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718895132456e1" y3="2.833634224658e0" z3="1.528023498258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969671509691e1" y3="2.042405034443e-2" z3="9.457223702105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847007325468e1" y3="7.423275228499e-1" z3="3.604898001912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842527536597e1" y3="2.116304537491e0" z3="8.597770719511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964039297788e1" y3="2.874761395725e0" z3="-1.328597664163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.055172573765e-2" y3="4.255898366685e0" z3="2.485972891005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234526880391e0" y3="4.971045652693e0" z3="2.427148796198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227390401295e0" y3="6.396350654891e0" z3="3.038688492644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.205635370991e-3" y3="7.101886955287e0" z3="3.317909848805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495714712949e0" y3="4.280850099687e0" z3="3.599735960808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252520665411e0" y3="4.987907853454e0" z3="3.544987152337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236931051917e0" y3="6.386601747133e0" z3="3.632763003227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471156737206e0" y3="7.117570216328e0" z3="3.313446734086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941116707197e0" y3="4.289650349562e0" z3="2.509916002786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720337443485e0" y3="4.988894528237e0" z3="3.796125262033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724891253040e0" y3="6.413108992754e0" z3="2.974374445184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930742011008e0" y3="7.076840255377e0" z3="8.891573840893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392432640320e0" y3="4.236412158027e0" z3="2.558727441603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157705923915e0" y3="4.964425468205e0" z3="2.531529637866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169844711786e0" y3="6.387128227019e0" z3="1.820378824708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393989655064e0" y3="7.058385807719e0" z3="8.308206285992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841907098650e0" y3="4.250484808656e0" z3="3.930494867500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616429377048e0" y3="4.959523572134e0" z3="3.554381721338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616455092069e0" y3="6.363802501238e0" z3="2.444437945838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850168236941e0" y3="7.060335719809e0" z3="1.879127290411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228691886476e1" y3="4.256535489858e0" z3="3.476789004117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106719040547e1" y3="4.964759774135e0" z3="4.180554141869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105213478976e1" y3="6.385029869158e0" z3="3.384184700512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229112092939e1" y3="7.106892620613e0" z3="3.038647729465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474772825404e1" y3="4.307931886488e0" z3="2.379015856403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352600946411e1" y3="4.984428923057e0" z3="3.359919130369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352242921251e1" y3="6.391560833103e0" z3="3.973680374261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475408910219e1" y3="7.095312127884e0" z3="3.655389439546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721520297075e1" y3="4.272042882179e0" z3="1.883034772875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597573336513e1" y3="4.991397480371e0" z3="2.387904730438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596362689565e1" y3="6.390570030311e0" z3="2.722387598242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716474854630e1" y3="7.119482632517e0" z3="-6.710134537391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966574604477e1" y3="4.287672475304e0" z3="1.790857535453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842621646365e1" y3="4.952416135235e0" z3="1.678494260413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846029761847e1" y3="6.377446012460e0" z3="-1.125166197088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969266503154e1" y3="7.104014239684e0" z3="1.428220795993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.755425532728e-2" y3="8.493650825874e0" z3="1.892540842467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225545162902e0" y3="9.213986304978e0" z3="1.929885426412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226282409645e0" y3="1.065261402318e1" z3="1.907105103979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.427591836161e-2" y3="1.138130667094e1" z3="9.249676034997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454145639836e0" y3="8.487438367509e0" z3="1.824571395059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216907913443e0" y3="9.186190268264e0" z3="-6.176069694968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239535632686e0" y3="1.067103115120e1" z3="-1.559462755402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506665506226e0" y3="1.135552212565e1" z3="1.702292449414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918597707715e0" y3="8.478140658737e0" z3="-3.207666994903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647896000943e0" y3="9.226804809975e0" z3="-1.964732279676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707709688540e0" y3="1.065961072165e1" z3="1.104415375735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930332956140e0" y3="1.134261847326e1" z3="2.784297862981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430955242811e0" y3="8.491677971360e0" z3="-2.076926316015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.174146306813e0" y3="9.264556680940e0" z3="-3.219079032775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169976130717e0" y3="1.066523491985e1" z3="1.325939562105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377906210107e0" y3="1.133489385628e1" z3="2.820772529202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850241330342e0" y3="8.471459175710e0" z3="-1.814937475855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644344320094e0" y3="9.241428741652e0" z3="5.179805103887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625737116859e0" y3="1.061322054344e1" z3="1.997779761286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865365188918e0" y3="1.134032610137e1" z3="2.454306148299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231491160818e1" y3="8.461926134840e0" z3="5.199084766890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112093580824e1" y3="9.224336230691e0" z3="-2.717470938799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108352742641e1" y3="1.066106458025e1" z3="5.977356742676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228906668607e1" y3="1.136019157460e1" z3="1.576651681382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477967431399e1" y3="8.499398291564e0" z3="1.399213663462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354825382662e1" y3="9.150404043713e0" z3="-2.005191583691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352753874588e1" y3="1.069667718141e1" z3="-2.045194753393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477438479381e1" y3="1.137919298174e1" z3="5.410206433109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720714326984e1" y3="8.547946939668e0" z3="1.615500238766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706551625e1" y3="9.228884859218e0" z3="1.149214923131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598859478343e1" y3="1.065567167917e1" z3="5.381811987362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722041528969e1" y3="1.132840893892e1" z3="1.539736539458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966763138639e1" y3="8.505268664112e0" z3="1.769724070670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842519112802e1" y3="9.216628259559e0" z3="1.947108155297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843376786201e1" y3="1.064407822089e1" z3="2.545939699610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967450574116e1" y3="1.135720391294e1" z3="2.619742180185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.581348120839e-3" y3="1.275882055313e1" z3="9.311334527915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203930364945e0" y3="1.349566286592e1" z3="2.002871099960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219726719203e0" y3="1.489617959886e1" z3="6.506198719024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.094297253279e-2" y3="1.560001142868e1" z3="-3.563261569128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510278641525e0" y3="1.274521520960e1" z3="2.676063635955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285633377371e0" y3="1.342139120912e1" z3="-1.353333807067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289665131922e0" y3="1.489092782539e1" z3="-3.324127686107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493267666040e0" y3="1.560980978711e1" z3="7.060048429200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930426188087e0" y3="1.275582790478e1" z3="4.286329973172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701292218723e0" y3="1.346674141096e1" z3="3.509818611111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692790359068e0" y3="1.489814044621e1" z3="2.548293081194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922581166131e0" y3="1.560050445298e1" z3="2.666447314615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394413417199e0" y3="1.275841668586e1" z3="4.089716528985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163646471803e0" y3="1.346793136900e1" z3="4.306246543408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160307534953e0" y3="1.488339136226e1" z3="3.100326791015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381767150707e0" y3="1.556358281357e1" z3="1.450197015434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868880854026e0" y3="1.275475502070e1" z3="3.081674656722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618938951233e0" y3="1.346839622306e1" z3="3.283510025133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588877029424e0" y3="1.486666631221e1" z3="1.804095278318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820331943453e0" y3="1.559279712846e1" z3="-1.485042345048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230293398435e1" y3="1.275643229484e1" z3="3.613696861994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108390289738e1" y3="1.344857380882e1" z3="2.975720738672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110154306848e1" y3="1.485978049938e1" z3="-5.990869356039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234742012083e1" y3="1.558912204733e1" z3="6.324803386277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473185393377e1" y3="1.277671787346e1" z3="2.251430870794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353788232889e1" y3="1.347669884104e1" z3="3.559016647456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352914681269e1" y3="1.491205470927e1" z3="2.402293058844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478422899966e1" y3="1.562904108314e1" z3="2.101035700644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724664498464e1" y3="1.276461585605e1" z3="-6.712971540043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595352996329e1" y3="1.351719083504e1" z3="-6.452304274853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600115603080e1" y3="1.494360945986e1" z3="2.127075412802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722676221219e1" y3="1.561037867554e1" z3="2.640653526485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968509348605e1" y3="1.278003640483e1" z3="2.865702108989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847340478070e1" y3="1.349173226774e1" z3="2.244194692914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846458601303e1" y3="1.488872979287e1" z3="2.622598376724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968625492500e1" y3="1.560415869451e1" z3="2.072194903151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.927970344316e-4" y3="1.708018119859e1" z3="-2.194416006262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236401658472e0" y3="1.775125197974e1" z3="1.654085796672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213148366080e0" y3="1.916195342504e1" z3="2.245829179992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520306752919e-2" y3="1.986241078418e1" z3="1.826811108151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473816366309e0" y3="1.701442980940e1" z3="1.328115469222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264394847819e0" y3="1.775455672227e1" z3="6.272163046617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260110469824e0" y3="1.913312061558e1" z3="1.926183618176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495021471257e0" y3="1.986046337851e1" z3="2.382740384252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905689901905e0" y3="1.699970354190e1" z3="1.729741788042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703042420683e0" y3="1.771725519383e1" z3="2.183350605011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709110794440e0" y3="1.914402002559e1" z3="2.335943846666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938228406419e0" y3="1.985431596573e1" z3="1.766650630893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.408854689045e0" y3="1.698258293133e1" z3="-2.224581458069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119806455335e0" y3="1.772246628249e1" z3="-1.689690974180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151911999623e0" y3="1.915311783084e1" z3="7.345636572686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365950229385e0" y3="1.983638722317e1" z3="6.227517675662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852253653225e0" y3="1.704813065097e1" z3="1.370971080019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636116723470e0" y3="1.774270961630e1" z3="9.577168365345e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619227677960e0" y3="1.913775565888e1" z3="4.843814523313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848705619478e0" y3="1.983924810286e1" z3="1.323119059147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230691744384e1" y3="1.699467702671e1" z3="-3.014645996428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106821576198e1" y3="1.772963858990e1" z3="-2.497216053757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107548512735e1" y3="1.913045815747e1" z3="1.017359610722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231289262998e1" y3="1.984357169499e1" z3="1.409598063750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480424386521e1" y3="1.702436029127e1" z3="1.438705139475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359705262497e1" y3="1.774261387317e1" z3="-2.233873290341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354884636022e1" y3="1.917395317497e1" z3="3.337113454048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476316967841e1" y3="1.986757620505e1" z3="3.165151112330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722641853805e1" y3="1.702424583686e1" z3="3.175701445972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601028715761e1" y3="1.773341202938e1" z3="2.271325552368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600925930854e1" y3="1.914959540507e1" z3="6.883680646245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721702826860e1" y3="1.982846427362e1" z3="4.943101826482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967632407213e1" y3="1.703933880297e1" z3="2.295543676713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844839613278e1" y3="1.774125479323e1" z3="2.992449334766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844675199657e1" y3="1.915358324481e1" z3="2.137296151345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967694683787e1" y3="1.987144238956e1" z3="1.983716005469e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.012522529307e-1" y3="1.643777499371e1" z3="-1.529174268616e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.681368832790e0" y3="1.730039140057e1" z3="-1.446958257378e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301597713372e1" y3="1.735950807405e1" z3="-1.506469013353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419337282596e0" y3="1.403218301239e1" z3="-1.467412588399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045895758581e1" y3="1.515314165732e1" z3="-1.377017398839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658615355221e1" y3="1.314213432112e1" z3="-1.313790196964e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.251955390892e0" y3="9.900140014293e0" z3="-1.381484712621e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902268033174e0" y3="8.945631410725e0" z3="-1.520515823489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348724631848e1" y3="9.930632672622e0" z3="-1.427010145812e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131257933988e0" y3="8.793986289126e0" z3="-1.499350435666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047049750005e1" y3="8.789245303632e0" z3="-1.492670307240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776824991515e1" y3="6.730073690682e0" z3="-1.341103382535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.859835668736e0" y3="2.570979623641e0" z3="-1.431088286991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.503348511837e0" y3="2.580966740389e0" z3="-1.398834267775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.407515712082e1" y3="2.558950254846e0" z3="-1.351663187268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305381009886e0" y3="1.476880575811e0" z3="-1.402459093442e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.653371103949e0" y3="1.431613092626e0" z3="-1.440326826279e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661871862292e1" y3="3.698976814524e-1" z3="-1.498034224201e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0191,-.0143,.0642;-1.1884,.6956,.0068;-1.1741,2.133,-.2422;.0254,2.8881,.0766;2.507,-.0019,.1268;1.2733,.6968,-.1768;1.274,2.1945,-.1029;2.5101,2.8671,.2174;4.9442,.0003,.1342;3.7068,.7105,.0972;3.6824,2.1342,.1162;4.9051,2.8792,-.0957;7.3628,-.0312,.0342;6.1704,.6779,.017;6.2003,2.124,-.2222;7.3981,2.858,.1216;9.8723,-.0194,.1148;8.6238,.681,-.209;8.6296,2.141,.0242;9.8581,2.8415,.3044;12.3034,-.0199,.2594;11.0613,.6883,.2318;11.0646,2.1327,.2877;12.2678,2.8597,.2642;14.7246,.0066,.016;13.5192,.6864,.1495;13.4868,2.1381,-.074;14.7594,2.8956,-.0828;17.2527,-.013,-.2412;15.9502,.7467,-.2703;15.9949,2.1639,.0524;17.189,2.8336,.1528;19.6967,.0204,.0946;18.4701,.7423,.036;18.4253,2.1163,.086;19.6404,2.8748,-.1329;.0106,4.2559,.2486;-1.2345,4.971,.2427;-1.2274,6.3964,.3039;-.0042,7.1019,.3318;2.4957,4.2809,.36;1.2525,4.9879,.3545;1.2369,6.3866,.3633;2.4712,7.1176,.3313;4.9411,4.2897,.251;3.7203,4.9889,.3796;3.7249,6.4131,.2974;4.9307,7.0768,.0889;7.3924,4.2364,.2559;6.1577,4.9644,.2532;6.1698,6.3871,.182;7.394,7.0584,.0831;9.8419,4.2505,.393;8.6164,4.9595,.3554;8.6165,6.3638,.2444;9.8502,7.0603,.1879;12.2869,4.2565,.3477;11.0672,4.9648,.4181;11.0521,6.385,.3384;12.2911,7.1069,.3039;14.7477,4.3079,.2379;13.526,4.9844,.336;13.5224,6.3916,.3974;14.7541,7.0953,.3655;17.2152,4.272,.1883;15.9757,4.9914,.2388;15.9636,6.3906,.2722;17.1647,7.1195,-.0671;19.6657,4.2877,.1791;18.4262,4.9524,.1678;18.4603,6.3774,-.1125;19.6927,7.104,.1428;-.0276,8.4937,.1893;-1.2255,9.214,.193;-1.2263,10.6526,.1907;-.0143,11.3813,.0925;2.4541,8.4874,.1825;1.2169,9.1862,-.0618;1.2395,10.671,-.1559;2.5067,11.3555,.1702;4.9186,8.4781,-.3208;3.6479,9.2268,-.1965;3.7077,10.6596,.1104;4.9303,11.3426,.2784;7.431,8.4917,-.2077;6.1741,9.2646,-.3219;6.17,10.6652,.1326;7.3779,11.3349,.2821;9.8502,8.4715,-.1815;8.6443,9.2414,.0518;8.6257,10.6132,.1998;9.8654,11.3403,.2454;12.3149,8.4619,.052;11.1209,9.2243,-.2717;11.0835,10.6611,.0598;12.2891,11.3602,.1577;14.7797,8.4994,.1399;13.5483,9.1504,-.2005;13.5275,10.6967,-.2045;14.7744,11.3792,.0541;17.2071,8.5479,.1616;15.9771,9.2289,.1149;15.9886,10.6557,.0538;17.2204,11.3284,.154;19.6676,8.5053,.177;18.4252,9.2166,.1947;18.4338,10.6441,.2546;19.6745,11.3572,.262;.0046,12.7588,.0931;-1.2039,13.4957,.2003;-1.2197,14.8962,.0651;-.0109,15.6,-.3563;2.5103,12.7452,.2676;1.2856,13.4214,-.1353;1.2897,14.8909,-.3324;2.4933,15.6098,.0706;4.9304,12.7558,.4286;3.7013,13.4667,.351;3.6928,14.8981,.2548;4.9226,15.6005,.2666;7.3944,12.7584,.409;6.1636,13.4679,.4306;6.1603,14.8834,.31;7.3818,15.5636,.145;9.8689,12.7548,.3082;8.6189,13.4684,.3284;8.5889,14.8667,.1804;9.8203,15.5928,-.1485;12.3029,12.7564,.3614;11.0839,13.4486,.2976;11.1015,14.8598,-.0599;12.3474,15.5891,.0632;14.7319,12.7767,.2251;13.5379,13.4767,.3559;13.5291,14.9121,.2402;14.7842,15.629,.2101;17.2466,12.7646,-.0671;15.9535,13.5172,-.0645;16.0012,14.9436,.2127;17.2268,15.6104,.2641;19.6851,12.78,.2866;18.4734,13.4917,.2244;18.4646,14.8887,.2623;19.6863,15.6042,.2072;-.0003,17.0802,-.2194;-1.2364,17.7513,.1654;-1.2131,19.162,.2246;.0252,19.8624,.1827;2.4738,17.0144,.1328;1.2644,17.7546,.0627;1.2601,19.1331,.1926;2.495,19.8605,.2383;4.9057,16.9997,.173;3.703,17.7173,.2183;3.7091,19.144,.2336;4.9382,19.8543,.1767;7.4089,16.9826,-.2225;6.1198,17.7225,-.169;6.1519,19.1531,.0735;7.366,19.8364,.0623;9.8523,17.0481,.0137;8.6361,17.7427,.0096;8.6192,19.1378,.0484;9.8487,19.8392,.1323;12.3069,16.9947,-.3015;11.0682,17.7296,-.025;11.0755,19.1305,.1017;12.3129,19.8436,.141;14.8042,17.0244,.1439;13.5971,17.7426,-.2234;13.5488,19.174,.0334;14.7632,19.8676,.0317;17.2264,17.0242,.3176;16.0103,17.7334,.2271;16.0093,19.1496,.0688;17.217,19.8285,.0494;19.6763,17.0393,.2296;18.4484,17.7413,.2992;18.4468,19.1536,.2137;19.6769,19.8714,.1984;-.1013,16.4378,-1.5292;6.6814,17.3004,-1.447;13.016,17.3595,-1.5065;1.4193,14.0322,-1.4674;10.459,15.1531,-1.377;16.5862,13.1421,-1.3138;1.252,9.9001,-1.3815;6.9023,8.9456,-1.5205;13.4872,9.9306,-1.427;4.1313,8.794,-1.4994;10.4705,8.7892,-1.4927;17.7682,6.7301,-1.3411;-1.8598,2.571,-1.4311;5.5033,2.581,-1.3988;14.0752,2.559,-1.3517;1.3054,1.4769,-1.4025;8.6534,1.4316,-1.4403;16.6187,.3699,-1.498;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7257689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3313028</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1630885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35895.6133718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0353358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.5491489</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9986289</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8623220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1271417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9244388</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5154650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0885449</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9675573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4814068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0632315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0250919</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5414982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0441866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0462943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8706904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0498290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0450367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3274464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0515300</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0459674</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7251123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0474560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0456088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9841377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0442667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0454651</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0179795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0447863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0476021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0304508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0444764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0472434</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0510733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0448043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0472656</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0465232</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0448064</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0473701</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0517352</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0445997</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0474499</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0496589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0445810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0474795</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0476838</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0446105</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.047483</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.962086914163e-1 -1.340162915056e-1 -7.905717590990e-3 -3.507610350830e-3 -3.524327548793e-1 3.506138113903e-2 9.353740710720e-2 1.107891192661e-1 2.318762914300e-2 5.743995516519e-2 2.035536039320e-1 -1.691935955937e-2 1.507999136210e-1 -2.544863917488e-1 -3.258725588171e-2 -1.705466567991e-1 -1.260372648549e-1 -4.515809174708e-2 -1.198342347481e-2 -2.062464284689e-1 -1.480175004328e-1 1.071505303228e-1 1.244306740272e-1 5.551550447853e-2 -1.054722844369e-1 8.692182452609e-2 -8.492201070141e-2 -3.121610717283e-3 9.488702766675e-2 8.134844556489e-2 5.222911618019e-2 1.110208757028e-1 -1.329934699009e-2 -6.918568974724e-2 -1.180437236443e-2 -4.587686999078e-2 -5.437668544798e-2 1.683285737179e-1 -9.334951123819e-2 1.366678902087e-1 -5.842347045969e-2 -6.431792407631e-2 -1.310689400210e-1 6.516861108551e-2 3.008455227691e-2 3.488939287183e-2 -4.514643405050e-2 -4.378371442111e-3 -1.204815610410e-2 1.278695138011e-1 
-2.008981025301e-2 4.767666091488e-2 -7.317978713866e-2 5.923238527091e-2 9.958964028995e-2 3.105642699673e-1 -9.531242477598e-1 4.935874564372e-2 -8.135854442110e-2 4.033942612391e-2 -7.240546139563e-2 2.834250384384e-1 -1.582116314113e-1 9.442027865370e-2 8.340902974425e-2 -3.709501117991e-2 -1.001906212546e-1 1.626700310124e-2 1.797229104910e-2 2.967676962968e-2 -7.358383757835e-2 -5.912868033881e-3 -5.906937756997e-2 1.052669909049e-1 -2.392597619887e-2 6.447318613965e-2 -3.475070416389e-2 -5.479779911432e-2 -2.355366413406e-2 -1.496503694422e-1 -6.172687188796e-2 -1.137307350052e-1 -7.725161317162e-2 -6.754722717883e-3 -1.657734266956e-1 1.430379762915e-1 -3.639097117231e-2 8.977981101176e-2 1.982721841225e-2 -1.687157168135e-2 1.349996355312e-1 -9.681113684600e-2 -9.270894321833e-2 1.779300978145e-1 5.475103420573e-2 5.731913183319e-3 1.143044784364e-1 -1.025429673066e-1 4.176255569209e-3 -7.194842446712e-2 -1.439755365082e-1 -1.066410480041e-1 -2.086244431863e-1 -4.474437715847e-2 -6.091867606814e-2 
5.837391029592e-2 -2.322371135086e-1 -5.854334058000e-2 6.550195057732e-2 -2.780411541424e-2 -1.188185328280e-2 1.679915997093e-2 -8.660632494170e-2 1.655321132467e-1 7.211215940080e-2 -1.507991097798e-1 -5.008732204663e-2 1.557376768261e-1 -7.171887028314e-2 -3.634202278071e-2 -2.812725229222e-2 5.515481344014e-2 -3.942209289962e-2 2.074685205117e-2 3.241268147654e-3 1.515628019769e-2 2.528135314671e-2 -1.683824844048e-1 2.244038672159e-1 2.746755338995e-2 1.409666344410e-1 -1.784621442273e-1 -2.125737506991e-1 7.430654626442e-2 -1.749745996801e-2 -1.816794969462e-2 1.890121637221e-2 -1.465060387966e-2 1.618016186003e-1 -2.852595180455e-1 1.693535165104e-1 1.419044868343e-1 4.663163802234e-2 -3.351914282763e-2 -1.335801230289e-1 1.098743508124e-1 3.339226011835e-2 1.045649993462e-2 -3.429342930455e-2 8.952516326957e-2 -4.721982757223e-2 3.651809776975e-2 -7.329837660067e-2 -1.789356435030e-2 1.361285026786e-1 -1.157420492920e-1 1.045074394226e-1 -1.828291647771e-2 9.612145435687e-2 5.239351071842e-2 
-1.981464514183e-1 -2.656594531404e-2 -1.238239823974e-1 1.006619433916e-1 2.636212647478e-2 -4.857798479332e-2 -7.616284915881e-2 -1.564167212578e-1 -1.379421953668e-1 -5.415285231991e-2 4.665557028705e-2 -8.584611191307e-2 1.316228607702e-2 1.180420534615e-1 -4.348005769030e-2 -1.657669462101e-1 3.958487112536e-2 1.274735316801e-1 2.045826239720e-1 5.900141466048e-2 -2.712693313000e-2 6.334487302202e-2 3.037633714899e-2 2.130212553128e-1 2.835104472723e-2 1.028543705550e-1 1.492775389232e-1 -2.091035243696e-3 4.256405187352e-2 -3.856281549029e-2 1.548745176956e-1 -1.394645392522e-1 -1.017704826349e-1 -3.027256300085e-2 -6.544822190813e-2 6.987472726268e-2 -5.910467493308e-2 9.421931661712e-2 -1.522370497069e-1 -7.166349993044e-2 8.107505103152e-2 5.533677065388e-2 9.226601405540e-2 -1.634820961509e-1 1.348665107632e-1 -3.952171108164e-3 -5.032355190526e-2 -4.612186751349e-2 -7.413694263387e-2 2.926560477343e-2 6.775946421856e-2 -8.432437082769e-2 -6.148494864180e-3 -2.894106515622e-1 1.722532956057e-1 
1.480592644108e-1 7.712779924534e-2 -1.930660744196e-2 1.771202065510e-1 -7.671327312013e-2 3.575356853038e-1 -3.450696700145e-2 -2.090094269854e-2 -1.271696314069e-1 -9.521489496246e-3 -5.512858936407e-2 -1.330160998767e-1 7.970793926883e-2 -1.322904782531e-2 -5.568520554597e-2 -5.363580073433e-2 -1.868301048362e-2 1.818569847081e-1 -1.877917973947e-1 2.047092693420e-1 -1.601939898129e-1 9.109927814822e-2 -2.564763871602e-2 -1.347020801230e-1 -1.470074636935e-1 -2.411133789370e-1 1.205335926827e-1 7.258013325790e-2 1.864525121760e-1 2.531737563581e-2 1.565488056019e-1 -2.060326418555e-1 -3.326960975265e-2 7.631229187043e-2 8.472873914911e-2 4.027302341724e-2 -4.091836438462e-2 -9.172308221422e-2 1.410969678248e-1 -3.111687614457e-2 -9.878638935013e-2 1.894232980694e-2 1.424054162240e-1 -1.709802221520e-1 -2.845960340564e-1 -1.358589878564e-1 1.467330795142e-1 -1.720499580661e-2 3.182178405489e-2 -1.064850126467e-1 2.283611436282e-1 -8.557812400779e-2 -1.970937699685e-1 5.292067972688e-2 1.585020887493e-1 
9.271858216326e-2 -1.199395078461e-1 -7.684928165246e-2 6.604772783104e-2 -1.668473933926e-1 -1.384587298417e-1 7.786121222481e-2 1.066985429086e-1 1.072192007998e-2 -1.414770281271e-1 1.299891691744e-2 1.027764710136e-1 2.384882366928e-1 1.173227676945e-1 -5.541645714315e-2 -2.625305598817e-1 2.206515982003e-2 -1.290761608057e-2 1.076065524982e-1 3.687516167671e-3 -1.157029387427e-1 5.622553588150e-2 -1.147030447720e-1 -1.639649479082e-2 1.120478915216e-1 4.995158076154e-2 -3.863262209774e-2 9.344617671520e-2 -1.264418327291e-1 3.964522063532e-2 3.396502425761e-2 4.179027412215e-2 -8.382411538241e-2 7.002350956723e-3 5.118405969326e-2 6.545888160738e-2 -4.006018483445e-1 1.729168051598e-1 1.101613774404e-1 2.836414249416e-1 -2.787078075473e-4 -5.286155124013e-2 -2.209574783260e-1 4.440254894366e-2 4.201184996961e-2 1.409823065660e-1 2.741971956991e-1 1.291862873743e-1 -1.731955558964e-1 -8.432163799798e-2 -3.865843433469e-2 3.307602581985e-2 -8.164735590919e-2 4.638001142817e-2 -1.370297982221e-1 
-7.322197623676e-2 3.084883815980e-2 2.389284487136e-1 -1.038222347039e-1 -3.283302460976e-2 -1.501135663841e-1 1.105669617981e-2 -8.550084288142e-2 4.626422868750e-2 1.267106152356e-1 1.888356356969e-1 -2.042880823732e-1 1.537812950274e-1 -1.549494884293e-1 -3.879262639050e-1 4.210896019912e-1 -1.084880487899e-1 -1.008284836371e-1 -1.123379968092e-1 4.829091740073e-1 1.683127311435e-1 1.164154056625e-1 -1.370869409571e-1 -1.673174589024e-1 1.750082164527e-1 -4.751521009173e-2 3.835684930223e-1 -6.522822331283e-2 4.770317922014e-2 -1.589076293331e-1 6.317227983098e-2 8.633180558524e-2 -9.816895396686e-2 1.465847715255e-1 -2.130181556622e-2 -5.481806036915e-2 9.095956870983e-2 -4.259968393381e-2 1.279466586168e-1 7.410332760569e-2 -2.516431904236e-2 1.626215108652e-1 -2.675313644556e-2 2.243933003517e-2 -1.295475520508e-2 -1.559349141533e-1 7.330655569979e-2 -2.032543190236e-1 -1.225710094431e-1 4.724745404681e-2 -1.843926242747e-1 1.894823489948e-2 2.772527183380e-2 2.896216602949e-2 -1.025121948347e-1 
8.012369437950e-2 -3.472314437225e-2 8.397553063297e-2 -2.277236949282e-1 3.698523864444e-2 2.066054072692e-2 3.742543585292e-2 -1.532493608940e-1 -1.186217398894e-1 -4.631396557572e-2 1.401602671754e-1 -1.243270695594e-1 -2.264999822142e-2 -7.905089688456e-2 -2.555207146847e-1 -1.460784379547e-2 5.511729890486e-2 7.576156499404e-2 -1.257392950695e-1 -9.091277275802e-2 9.335688737108e-2 -2.535727893113e-1 1.158490468490e-1 -7.895886119212e-2 -8.413468678684e-2 -2.560469316367e-1 2.226413907483e-1 2.486486265541e-1 4.313736499132e-2 -4.259628261250e-2 -5.321941683555e-2 2.115163691355e-1 -1.691270360354e-1 2.711077728435e-1 6.451944859848e-2 -3.027206729711e-1 6.475376474917e-3 -1.324347474317e-1 1.236605895096e-1 1.439111339328e-1 -2.299070836996e-1 -6.610630220749e-3 -2.414579176468e-2 1.288583932822e-1 4.159223642202e-2 -5.220253201383e-2 -4.733991654773e-2 -2.505584945923e-3 -8.497269678508e-2 2.566539396017e-1 -8.216148519908e-2 -9.809653330587e-2 6.475514197111e-2 -1.236565989955e-3 2.510183183506e-1 
1.316877212213e-1 1.398479592457e-1 -7.990002391414e-2 -2.852882597155e-2 2.927443306881e-3 9.599922099475e-2 -1.669801034775e-1 5.173508674480e-2 -9.089188555202e-3 2.212863780491e-2 6.483249652623e-3 7.735783939163e-2 -1.117593178687e-2 -1.830721529059e-2 -5.267323820438e-2 1.314873005642e-1 2.840166560813e-1 -8.618959191309e-2 6.934679684769e-2 -3.159858239424e-1 6.194957561586e-3 -4.653093342156e-2 -1.407250795799e-1 -2.451211150469e-2 -2.461923044890e-2 1.334985580047e-1 2.052568640779e-1 -1.508575260627e-1 4.162312350008e-2 -5.164753931019e-2 4.408171860848e-2 4.907724722104e-2 6.757050776591e-2 -2.559860907075e-1 -1.554289889279e-1 1.154427668044e-1 -1.585335325439e-1 -3.787133264596e-2 1.640859511637e-1 -5.201590819292e-2 1.338779506780e-1 -2.216790087861e-2 1.162052910652e-1 6.028283883144e-2 6.101213505488e-2 -6.137459889130e-2 6.241470806733e-2 2.134134868137e-2 2.120834798643e-1 -8.542236619741e-2 -1.381215313831e-1 1.053616056343e-1 -1.980649243540e-1 4.308602435523e-2 1.286177040054e-1 
-2.407227464180e-1 -3.235346790583e-2 3.568193632970e-3 8.986134839240e-2 3.105637023568e-1 -2.474133286769e-1 -3.603902048420e-2 -3.621424490363e-2 1.101911158614e-1 -1.306123022950e-1 -2.012566348731e-2 1.870220266376e-1 -1.039338101903e-1 1.394246753165e-2 -7.194150383528e-2 -4.931074174329e-3 -7.178078570423e-2 -2.097721894384e-1 1.766287054060e-1 5.337673549395e-2 -7.887902286777e-2 9.593811123229e-2 1.049265745697e-2 -2.454141005421e-1 7.866817043832e-3 1.126591556401e-1 2.462524765220e-1 1.015966152805e-1 -9.262443917227e-2 -1.905564282724e-1 2.041027196318e-2 -9.345339791568e-2 1.977715208934e-2 4.804208806675e-2 9.502661579886e-2 1.099936872321e-1 2.169821800617e-1 6.015738625748e-3 2.658683913460e-1 -8.317972034815e-2 1.507964772636e-2 7.333986854922e-2 1.570903555419e-1 1.054825004327e-1 9.799104757928e-2 -1.831630047220e-1 7.070926094321e-2 -7.937431601624e-2 1.648597945959e-1 -1.729444173663e-3 -1.239614389996e-1 -5.283413771256e-2 -1.584721728039e-1 3.191179942301e-1 5.518690004168e-2 
-1.924423822632e-2 -3.683544443088e-2 -4.128349959548e-2 -2.094451875537e-1 1.359042699775e-1 -2.773317870834e-1 -4.504632678556e-1 6.237785357647e-2 -3.426899852028e-1 6.241500018658e-2 1.009997371860e-1 1.667887374747e-1 -1.197104384120e-1 6.071024603422e-2 -8.628994766164e-2 1.085076604054e-1 5.111164178259e-2 -1.326260999207e-1 -2.001046431829e-1 2.228141887750e-1 -1.067752712227e-2 1.273353934316e-1 1.626050464553e-1 4.836462547305e-2 -1.856696074982e-1 -1.598377406848e-1 3.752690739449e-2 1.558169497383e-1 6.710733572519e-2 -3.772670591987e-2 2.544139729643e-3 -4.954318581557e-2 6.038757139964e-2 -1.723430355405e-1 5.666517867150e-2 -3.469525045102e-2 -5.411686547851e-2 -8.902229238397e-2 -5.942391744231e-2 8.914061220682e-2 -5.113806176641e-2 4.172984020776e-2 1.947979946610e-1 1.347703919703e-1 4.206457906066e-1 9.639535228140e-1 2.650615048606e-2 -1.124171530923e-1 1.198512138651e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.218563383266e-2 6.988543164586e-2 7.168591701706e-5</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.639535228140e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.393257001269e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.639535228140e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018250106495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965000500621e-1 5.083776538120e-1 4.616516425167e-1 7.636021307155e-1 4.571077720782e-1 5.032522857364e-1 1.773985591707e-1 4.870592052658e-1 4.898384852214e-2 3.321345746630e-2 4.720215952194e-3 3.043027045279e-2 4.595301474390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017868535470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976396826249e-1 5.069589924356e-1 4.631400400901e-1 7.600904294141e-1 4.547389699013e-1 4.800556158842e-1 1.825143532274e-1 5.107831436987e-1 4.601592681375e-2 2.672552192475e-2 5.025633591445e-3 3.520225599023e-2 4.897796987315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992807396256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840725778533e-1 5.883648871028e-1 3.866408451108e-1 5.886552531921e-1 3.903417621438e-1 5.458114060694e-1 3.027506622891e-1 5.143956558391e-1 5.136918980666e-2 6.381526629157e-2 5.984876692942e-2 6.015475247014e-2 5.658637115762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035270095481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.106932253810e-1 5.012237841594e-1 4.616891433354e-1 7.679766375041e-1 4.836566873948e-1 5.043190603607e-1 1.826248471576e-1 4.630729354655e-1 4.910618742962e-2 3.049345209744e-2 9.275893150263e-3 2.572665516152e-2 4.541158688341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015051930891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919036163705e-1 5.108971153007e-1 4.517674509561e-1 7.604688608578e-1 4.603978215720e-1 5.064532259531e-1 1.835073959387e-1 4.884741266010e-1 4.775931111189e-2 3.206660648008e-2 5.327213558564e-3 2.890169640200e-2 4.712748978901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991258675417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905260708798e-1 5.865670113456e-1 3.918420703225e-1 5.859870614557e-1 3.959620768227e-1 5.038838059095e-1 2.947449987739e-1 5.559369740620e-1 5.664888474361e-2 5.756875827141e-2 6.032143291031e-2 6.206949808832e-2 4.920003183185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972319335467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904588555219e-1 5.890729653238e-1 3.966567458383e-1 5.735585360552e-1 3.817462773902e-1 5.084162626015e-1 2.864627487047e-1 5.672418473661e-1 5.258063632940e-2 4.977525809389e-2 6.396595641138e-2 6.300355403392e-2 4.937969179641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019954713902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884603718834e-1 5.115272272039e-1 4.559717517390e-1 7.649227408783e-1 4.617629589864e-1 5.004535476086e-1 1.866914574993e-1 4.859406404328e-1 4.770681953384e-2 3.272784881560e-2 6.081125431512e-3 3.020672128806e-2 4.750150260141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989669758092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749803276502e-1 5.203644324138e-1 4.494986750978e-1 7.555018879714e-1 4.342486922520e-1 5.033179397746e-1 1.777936055686e-1 5.107942799081e-1 4.785031078509e-2 3.208878429804e-2 2.565809488331e-3 3.384067988763e-2 4.682433299622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995655340086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737610425275e-1 5.218569524682e-1 4.418630320778e-1 7.477415602506e-1 4.485397749536e-1 5.052816924945e-1 1.818432281745e-1 5.067019984941e-1 4.651411471237e-2 3.483963335502e-2 3.174005919381e-3 3.480324771567e-2 4.873505694313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006139647340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934775200588e-1 5.115771500099e-1 4.311760240012e-1 7.451373909930e-1 4.731048490842e-1 5.146877360737e-1 1.866258852885e-1 4.849702173127e-1 4.647825503757e-2 3.490648904910e-2 6.328256565588e-3 2.876329351392e-2 4.890658035163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974660676413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935350314558e-1 5.852992464434e-1 3.949371277856e-1 5.766874013453e-1 3.844826567222e-1 5.471552516542e-1 2.904880217269e-1 5.246139862015e-1 4.944424387399e-2 5.820614856955e-2 6.671734055668e-2 5.171983008443e-2 5.137438999304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021584575894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980641843867e-1 5.092838010191e-1 4.573625929565e-1 7.657927765321e-1 4.580784144863e-1 5.064189862875e-1 1.754312956064e-1 4.896099634649e-1 4.858571547011e-2 3.300863520981e-2 4.183051419777e-3 2.859083965668e-2 4.717431939785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018732898860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966346243690e-1 5.080577929764e-1 4.616510947489e-1 7.528306727592e-1 4.585752162904e-1 4.808584420865e-1 1.848736133913e-1 5.123443788168e-1 4.534459496218e-2 2.704291259949e-2 4.915678139701e-3 3.606839081037e-2 4.953548690953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990319396866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884039108590e-1 5.858831905337e-1 3.862992560715e-1 5.878602221688e-1 3.921826458658e-1 5.433959987717e-1 3.042161206833e-1 5.114599692097e-1 5.120151203189e-2 6.292128774339e-2 5.905848611174e-2 6.026276510783e-2 5.717403170799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038223131756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.091851906395e-1 5.008732335944e-1 4.515242049960e-1 7.683724813186e-1 4.784746760643e-1 5.088026548914e-1 1.896021070352e-1 4.673989915372e-1 4.884453720072e-2 3.264693200619e-2 9.156009919522e-3 2.661653651171e-2 4.672557604163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013165080838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956637753366e-1 5.106248080379e-1 4.540384649595e-1 7.546857099467e-1 4.625466773202e-1 5.072945063159e-1 1.812695284673e-1 4.855726458208e-1 4.744996960559e-2 3.345887365069e-2 5.609122650754e-3 2.777369490030e-2 4.717730382614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992547678414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.675881963291e-1 6.020146291006e-1 3.858655091950e-1 5.734651777190e-1 3.934213783923e-1 5.143688583807e-1 3.062897841634e-1 5.484922231319e-1 5.836743020608e-2 6.363909533612e-2 6.431955159973e-2 6.510884076743e-2 4.960700409266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.930372992036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033691843109e-1 5.913324882716e-1 4.172180343237e-1 5.526040954339e-1 3.970567352732e-1 5.157972771986e-1 2.543364418279e-1 5.564229441588e-1 4.958976363559e-2 3.931576106829e-2 5.456236998136e-2 5.206654948494e-2 4.670134706760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010737259215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888304145876e-1 5.104381258771e-1 4.502847977795e-1 7.627299669129e-1 4.509114220899e-1 5.058104682651e-1 1.867593420220e-1 4.913478405677e-1 4.847192265435e-2 3.221575123971e-2 5.965551762430e-3 3.015862981754e-2 4.681302563936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997942647166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772733594354e-1 5.196131776808e-1 4.522278293720e-1 7.612521569177e-1 4.455522682338e-1 5.039079708907e-1 1.731885753663e-1 5.011457760203e-1 4.829741469159e-2 3.237902540965e-2 1.997461419763e-3 3.453669729136e-2 4.657093443713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998597307567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828937516311e-1 5.162419811998e-1 4.448011298844e-1 7.580840125499e-1 4.512534924424e-1 4.980929580810e-1 1.771879459618e-1 5.054579419808e-1 4.547529038531e-2 3.283806442877e-2 2.690471102415e-3 3.464341716565e-2 4.893685075325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991801559559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775119557392e-1 5.201080664476e-1 4.374126205598e-1 7.457963376208e-1 4.499156068239e-1 5.068452734601e-1 1.788932554290e-1 5.084580799957e-1 4.574755599519e-2 3.381520896753e-2 2.349608854826e-3 3.577007650325e-2 4.917791316188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014676179582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925732809488e-1 5.097548511555e-1 4.419527214237e-1 7.622320079196e-1 4.720457687083e-1 5.119567818721e-1 1.829323839583e-1 4.804373107238e-1 4.747359125409e-2 3.250635659447e-2 6.008832977514e-3 2.754152902406e-2 4.726076302222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012980352783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978787711050e-1 5.079226751097e-1 4.466752652857e-1 7.486173206730e-1 4.683508826656e-1 5.052178434715e-1 1.872719615221e-1 4.881141536609e-1 4.739061017861e-2 3.444748860379e-2 5.904121827434e-3 2.753501930845e-2 4.765423937098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023794171987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993559425692e-1 5.057006397635e-1 4.704015305750e-1 7.737691057098e-1 4.570378502157e-1 4.724256619433e-1 1.772306723595e-1 5.063777092371e-1 4.609536314957e-2 2.635057044647e-2 4.873362295646e-3 3.517316943542e-2 4.900259428714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983563224415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926018342913e-1 5.874883480374e-1 3.900343239437e-1 5.747527200561e-1 4.097238841213e-1 5.430563571327e-1 2.909485224906e-1 5.147435944858e-1 4.848742827253e-2 6.111841389668e-2 6.294015667880e-2 5.432841088305e-2 5.333923012539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976233451735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.831952646337e-1 5.931248600260e-1 3.864018506461e-1 5.804319976958e-1 3.796579747104e-1 5.527906397922e-1 2.859873647763e-1 5.319359111526e-1 5.128041738945e-2 5.816866214604e-2 6.011623963074e-2 6.043786387573e-2 5.270440525983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977480729797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975263814777e-1 5.817517737721e-1 3.865441474991e-1 5.891832105724e-1 4.010435940134e-1 5.441382488590e-1 2.893920173554e-1 5.111241641310e-1 4.952035028085e-2 5.936492925071e-2 6.253748537085e-2 5.263580745760e-2 5.271861975649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989697120773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939527237310e-1 5.829650798352e-1 3.984979647605e-1 5.810873675246e-1 3.927382167091e-1 5.365109058981e-1 3.025568295699e-1 5.143808493260e-1 5.138741442596e-2 6.204796895800e-2 6.256104723488e-2 5.758040553789e-2 5.343034726232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037104980339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097225490454e-1 5.024934221304e-1 4.719887966503e-1 7.739222208633e-1 4.705396181526e-1 4.727477990627e-1 1.761589465259e-1 4.989389102800e-1 4.669168342257e-2 2.658970265613e-2 8.019080154823e-3 3.058920327805e-2 4.870304811681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997463596875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749032540383e-1 5.188684916351e-1 4.449289404397e-1 7.518776865445e-1 4.460187860623e-1 4.989610829677e-1 1.841186076890e-1 5.084192590381e-1 4.663291915122e-2 3.452281831314e-2 2.117643011122e-3 3.769976833682e-2 4.839433964819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995213783014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787610348433e-1 5.177540397431e-1 4.492065710300e-1 7.549425693682e-1 4.360675611841e-1 5.014643270325e-1 1.782714062569e-1 5.121983476226e-1 4.734044047784e-2 3.372062860152e-2 2.548552526109e-3 3.552355128027e-2 4.741475304710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013619267784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899091937793e-1 5.118886549876e-1 4.428870249849e-1 7.510403459945e-1 4.739967651634e-1 5.151508023078e-1 1.880177050868e-1 4.762373091666e-1 4.967242347808e-2 3.525105895860e-2 5.871081120664e-3 2.805908906450e-2 4.563781369095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011536439333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907630003925e-1 5.113912803586e-1 4.452904408196e-1 7.580693699218e-1 4.658158121890e-1 5.139686329848e-1 1.839263459684e-1 4.795347921385e-1 4.978213903218e-2 3.396348588672e-2 5.477873721692e-3 2.795915084605e-2 4.559411507345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973703208930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904427471730e-1 5.879882278485e-1 3.823325135565e-1 5.754971223642e-1 3.888585158199e-1 5.542905247793e-1 2.903793566986e-1 5.260461055184e-1 5.042323711127e-2 5.917248546855e-2 6.573817511541e-2 5.155162370215e-2 5.098257377379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997211052667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808405426409e-1 5.163287960378e-1 4.547795644212e-1 7.540837500149e-1 4.449067508890e-1 5.020547926080e-1 1.820426143019e-1 4.965602429270e-1 4.883368265136e-2 3.630786918359e-2 3.100993542748e-3 3.222915335826e-2 4.514230009010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997231469272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778214865551e-1 5.179840373179e-1 4.430946412269e-1 7.615669697631e-1 4.461205950179e-1 5.028206110847e-1 1.768198080102e-1 5.067725822681e-1 4.694348367571e-2 3.314835369779e-2 2.537824212317e-3 3.420901748167e-2 4.739205896067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999754627604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725435120529e-1 5.210942815405e-1 4.397385235418e-1 7.530573084628e-1 4.504124180694e-1 5.091556054504e-1 1.801066851157e-1 5.071304132816e-1 4.685728444319e-2 3.528181784226e-2 2.254390024929e-3 3.399544356129e-2 4.812694421736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997271763363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781260468370e-1 5.183318115004e-1 4.506491502716e-1 7.595410838082e-1 4.378635678361e-1 5.036788442330e-1 1.759072198795e-1 5.084080802532e-1 4.793143932918e-2 3.529572501785e-2 2.083669085885e-3 3.289821199263e-2 4.655691331817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000570626557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842628208481e-1 5.147734673900e-1 4.503403246119e-1 7.689653700326e-1 4.482183297858e-1 4.959975851968e-1 1.695361991606e-1 5.037283871996e-1 4.631689952666e-2 3.542015455041e-2 1.999691881345e-3 3.329884055124e-2 4.771255582154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997903858304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866641319017e-1 5.140289007900e-1 4.500971763154e-1 7.678859623280e-1 4.497592149574e-1 5.061054185175e-1 1.654779692478e-1 4.945558145571e-1 4.836136785607e-2 3.546828558800e-2 1.892169914360e-3 3.227416744513e-2 4.533327888529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998410427892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839153232872e-1 5.151179433851e-1 4.431911489247e-1 7.661670090168e-1 4.488670918087e-1 5.108516689569e-1 1.685437789441e-1 4.977273235607e-1 4.872248287690e-2 3.592179327138e-2 1.596177582420e-3 3.220732466763e-2 4.558136160956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992552270189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747962661776e-1 5.193197463001e-1 4.493165769387e-1 7.480220448156e-1 4.444134776838e-1 5.062824092416e-1 1.861829912194e-1 4.982195158759e-1 4.912743875372e-2 3.599947998585e-2 2.715619509432e-3 3.215722524944e-2 4.599947843840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014128662482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921293717696e-1 5.102667368957e-1 4.761277407580e-1 7.533682056948e-1 4.410468961274e-1 4.688616374059e-1 1.890089670613e-1 5.216096007742e-1 4.588987877668e-2 2.535350849099e-2 6.431765850912e-3 3.541371836179e-2 4.862063451512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998984060956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795071649762e-1 5.175309371336e-1 4.472169336817e-1 7.636564642297e-1 4.482790961512e-1 5.006351971577e-1 1.732522992359e-1 5.034668945166e-1 4.719627888793e-2 3.327293536845e-2 1.912995841478e-3 3.568223927022e-2 4.737462450584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992950502851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806035645184e-1 5.179680812009e-1 4.493525235220e-1 7.465650981074e-1 4.440653109246e-1 4.985237478198e-1 1.830934836593e-1 5.090098866853e-1 4.684938573225e-2 3.235271588986e-2 3.834836909938e-3 3.338761117677e-2 4.734425670410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015803510789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998785710299e-1 5.047649927446e-1 4.925611525224e-1 7.458881771400e-1 4.451900717619e-1 4.538481504111e-1 1.961999901529e-1 5.161343256256e-1 4.532973462416e-2 2.514923941648e-2 8.352764277032e-3 3.493878984220e-2 4.756755124102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993352807497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752730306609e-1 5.191671576493e-1 4.423765012871e-1 7.481844698038e-1 4.416466240031e-1 5.108242295095e-1 1.854858904734e-1 5.038114994256e-1 4.842246328977e-2 3.660162872869e-2 2.936693706119e-3 3.262827670384e-2 4.599434225601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992040102550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767946133413e-1 5.206602278882e-1 4.405688580624e-1 7.493213154012e-1 4.445026177071e-1 5.062018041244e-1 1.787462591053e-1 5.107417997458e-1 4.761417540935e-2 3.264976595550e-2 2.469010660955e-3 3.385233840326e-2 4.791731674564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997963859881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757060046953e-1 5.198825730570e-1 4.515034315646e-1 7.523864530429e-1 4.410316998249e-1 4.994696981738e-1 1.786134570934e-1 5.112104212182e-1 4.710991661810e-2 3.233082723947e-2 2.569515860452e-3 3.846768212725e-2 4.768217936590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025895730833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040064504781e-1 5.005322734077e-1 4.785852243354e-1 7.789801677378e-1 4.526988430264e-1 4.636304223922e-1 1.770901028227e-1 5.085018629403e-1 4.552159711436e-2 2.656697940751e-2 6.109794569657e-3 3.543648568110e-2 4.823552691939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995664611498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781252732003e-1 5.185089190032e-1 4.403950486312e-1 7.562936767282e-1 4.450006533301e-1 5.088025339604e-1 1.775127284598e-1 5.076071652620e-1 4.692462507484e-2 3.459668180981e-2 1.773152350565e-3 3.252014276447e-2 4.760401092298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995564623427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780001891680e-1 5.179469746150e-1 4.417441896573e-1 7.606892455577e-1 4.447746215826e-1 5.077328445749e-1 1.766186941718e-1 5.052756535599e-1 4.789639539691e-2 3.368806111781e-2 2.197814158409e-3 3.224488256329e-2 4.675505730310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001978925902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803699308908e-1 5.168909633453e-1 4.516454769604e-1 7.515170865367e-1 4.432067721564e-1 5.033409775270e-1 1.782923442537e-1 5.077035177800e-1 4.824745653285e-2 3.376399198756e-2 2.742187716356e-3 3.748362563731e-2 4.677459457807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024866308241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991454883395e-1 5.051619579067e-1 4.807662524125e-1 7.606811827551e-1 4.534850028047e-1 4.647431438437e-1 1.873636476107e-1 5.117960408331e-1 4.544797111433e-2 2.587145142374e-2 7.100986402777e-3 3.521143493001e-2 4.809174786407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996238737822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759426367456e-1 5.197140772179e-1 4.465005177867e-1 7.503565630833e-1 4.437955055324e-1 5.088991079678e-1 1.796314871513e-1 5.054730548640e-1 4.845205764631e-2 3.536544215009e-2 2.754105505391e-3 3.274616428964e-2 4.660801788205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992692951782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799165264228e-1 5.181710734887e-1 4.421932586084e-1 7.585210860971e-1 4.425491809921e-1 5.059921111389e-1 1.725166151738e-1 5.105693340740e-1 4.687391742349e-2 3.288372341609e-2 1.896324329447e-3 3.268702642659e-2 4.792277419047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992692722871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733921259936e-1 5.214154457553e-1 4.435923882423e-1 7.491603346869e-1 4.406071505848e-1 5.043039837967e-1 1.816737270684e-1 5.128845127117e-1 4.763167468064e-2 3.318094003285e-2 2.975150215638e-3 3.439530359291e-2 4.747998550878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995430772695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735486859952e-1 5.193680462804e-1 4.521690590773e-1 7.467352207647e-1 4.420538599519e-1 5.004852877686e-1 1.899889394992e-1 5.035219068448e-1 4.843785125103e-2 3.584900950924e-2 4.084208599287e-3 3.337854777808e-2 4.581014937548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010624154782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891549364328e-1 5.115582414157e-1 4.679264975675e-1 7.610177454797e-1 4.397703441337e-1 4.736728016067e-1 1.840749117951e-1 5.218602345580e-1 4.611106486901e-2 2.614798299046e-2 5.860772166176e-3 3.485845359389e-2 4.861016817276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996660778706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752444457503e-1 5.197732054302e-1 4.433284273552e-1 7.510557816379e-1 4.458426074289e-1 5.099182327524e-1 1.799500458605e-1 5.055808012301e-1 4.809621311805e-2 3.433894680529e-2 2.681450250056e-3 3.429176923741e-2 4.655885184995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996023810201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779617829854e-1 5.189137779259e-1 4.437025765482e-1 7.624892042725e-1 4.453271340106e-1 5.091484287866e-1 1.722271664796e-1 5.032226022991e-1 4.837303280920e-2 3.409034522551e-2 1.840626126146e-3 3.224710908802e-2 4.648002364385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001893176456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763312397567e-1 5.196036720160e-1 4.545708056437e-1 7.615672158099e-1 4.468510591799e-1 4.913912520901e-1 1.792828125236e-1 5.052397574523e-1 4.608114520268e-2 3.552467313892e-2 2.970094052788e-3 3.430413646268e-2 4.817531312686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002522361730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838269633854e-1 5.151701568442e-1 4.472096034180e-1 7.616582771004e-1 4.515311121719e-1 4.978435031121e-1 1.742496476097e-1 5.043356534349e-1 4.654539341863e-2 3.371086025714e-2 2.482215867690e-3 3.611734353789e-2 4.784163157166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994250156222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753365823613e-1 5.200362119529e-1 4.418516692130e-1 7.492099125011e-1 4.381947983648e-1 5.108904939571e-1 1.816752321976e-1 5.088487577852e-1 4.855419347031e-2 3.437234979221e-2 2.438891402594e-3 3.610013507998e-2 4.674092814393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014880991513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919882458095e-1 5.109124342496e-1 4.398376115541e-1 7.542272336524e-1 4.726220951442e-1 5.135247483986e-1 1.882218801367e-1 4.813319579672e-1 4.801332114152e-2 3.426487714526e-2 5.971012052028e-3 2.687113782716e-2 4.709443643507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979805438852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858806194469e-1 5.902241046765e-1 3.787584106692e-1 5.738170639147e-1 3.957421131267e-1 5.558047236034e-1 2.961134835187e-1 5.219005522805e-1 5.013411211667e-2 6.157350185620e-2 6.502698664906e-2 5.219823965531e-2 5.263152733806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016695177487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858806014632e-1 5.135736949637e-1 4.710882448998e-1 7.605438680765e-1 4.437200916954e-1 4.746386264518e-1 1.842394532966e-1 5.177107939328e-1 4.612046385769e-2 2.566720011768e-2 5.528829321889e-3 3.910969402873e-2 4.887361538126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015808383182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899663677731e-1 5.125701232537e-1 4.728082583878e-1 7.589053502884e-1 4.335373317262e-1 4.748512449624e-1 1.800800957423e-1 5.273597813387e-1 4.661892721578e-2 2.605520886305e-2 4.765409517488e-3 3.918546360090e-2 4.910482051255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980975615077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865524564227e-1 5.883547712382e-1 3.894637257445e-1 5.868434025233e-1 3.778553953606e-1 5.471001613815e-1 2.946921494598e-1 5.272187492092e-1 5.180456995935e-2 5.934270116089e-2 6.055133690870e-2 5.700521012220e-2 5.419098558607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013147960439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927677417912e-1 5.092606559141e-1 4.389732088286e-1 7.556939197454e-1 4.651073044009e-1 5.138468020615e-1 1.887902937472e-1 4.873064087446e-1 4.753785547037e-2 3.349845123682e-2 5.446504981736e-3 2.766046253765e-2 4.725835097868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009283694222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876722101494e-1 5.108699060405e-1 4.539480841226e-1 7.564973724340e-1 4.392240961994e-1 5.085241283480e-1 1.869492552679e-1 5.020626625300e-1 4.922049953355e-2 3.228401064684e-2 5.704347748285e-3 2.980831338505e-2 4.651880781613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997068669627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749001579492e-1 5.204414548247e-1 4.360526344011e-1 7.536260365090e-1 4.537992475540e-1 5.076715598044e-1 1.771805298232e-1 5.080199261263e-1 4.617409434028e-2 3.383523295752e-2 2.265566970175e-3 3.404053905998e-2 4.906168930706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994768927179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781722613665e-1 5.182859024514e-1 4.368063471886e-1 7.592848051064e-1 4.561989145556e-1 5.062086154439e-1 1.743129549089e-1 5.020255294484e-1 4.579486727661e-2 3.370860374566e-2 2.632309478100e-3 3.283411815187e-2 4.850369805720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016392571013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974009412669e-1 5.085243189425e-1 4.617713502982e-1 7.555430678645e-1 4.484427625533e-1 5.114817395150e-1 1.811925742639e-1 4.884825807503e-1 5.044633215538e-2 3.461149424491e-2 4.650776522285e-3 2.821217027536e-2 4.563246236065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036818519621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067631792656e-1 5.072472746684e-1 4.695155645390e-1 7.629485778899e-1 4.973241213754e-1 4.991757213673e-1 1.788695568259e-1 4.536036155347e-1 4.932596142851e-2 3.032383928145e-2 1.117974046401e-2 2.471789871458e-2 4.582346826585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971466155116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909209902141e-1 5.900829438509e-1 3.905309705578e-1 5.699016514604e-1 3.965936897981e-1 5.198328697957e-1 2.808858526246e-1 5.579450385833e-1 5.263291339811e-2 4.974361224122e-2 6.234177987476e-2 6.107248865509e-2 4.898135406153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997503419700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969996121823e-1 5.850138280089e-1 3.969189791125e-1 5.845005887525e-1 4.012242797397e-1 5.062620123750e-1 2.954272954129e-1 5.448218810196e-1 5.686936821039e-2 5.906797131283e-2 5.937936692493e-2 6.243995397420e-2 4.857828267424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024404913451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015829976516e-1 5.073556366818e-1 4.673491935061e-1 7.517964633429e-1 4.614133213086e-1 5.008257475166e-1 1.841841420161e-1 4.848171153086e-1 4.940930454846e-2 3.351389563400e-2 5.369922065446e-3 2.985267805484e-2 4.693449581594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988958631921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043423104933e-1 5.781859693021e-1 4.015687760141e-1 6.013962444998e-1 3.826592282225e-1 5.349096706449e-1 2.916141327156e-1 5.171913284081e-1 5.254998225717e-2 5.591191321582e-2 5.569033649616e-2 5.865577879163e-2 5.428296086031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982152964081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893694453674e-1 5.874665037379e-1 3.889804136142e-1 5.535542578377e-1 4.102766293651e-1 5.420314914082e-1 3.082459403332e-1 5.144632907223e-1 4.699584102900e-2 6.439128347511e-2 6.989638908474e-2 5.264753001166e-2 5.383394809433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022090859021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028138480726e-1 5.034301288556e-1 4.710083294740e-1 7.596926456614e-1 4.545581543399e-1 4.728758087713e-1 1.865836192946e-1 5.084971204624e-1 4.605761608167e-2 2.585247300883e-2 6.425652328524e-3 3.558596282981e-2 4.870949984020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994013363713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772783954580e-1 5.181283146171e-1 4.578660887796e-1 7.517367971062e-1 4.393881892219e-1 4.932995608889e-1 1.825257061077e-1 5.083513623056e-1 4.770354992375e-2 3.078762760469e-2 3.856336278740e-3 3.651846852817e-2 4.657296689277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977704215902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929010144072e-1 5.879842465273e-1 3.846039912564e-1 5.717166065634e-1 4.172922700259e-1 5.472798002999e-1 2.847184729493e-1 5.147058507320e-1 4.722477038062e-2 6.106328777803e-2 6.447416163847e-2 4.976884605868e-2 5.397089728486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001773299949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.065213814153e-1 5.772288749731e-1 4.031011871837e-1 5.957821432972e-1 3.985703123607e-1 5.306392528084e-1 2.957064678902e-1 5.107983354669e-1 5.159476568561e-2 5.821326347657e-2 6.052688444604e-2 5.889391703885e-2 5.419651390698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018778347110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004771852434e-1 5.043853717255e-1 4.993878973631e-1 7.508350737929e-1 4.496679461506e-1 4.451356583664e-1 1.940418530343e-1 5.145960744911e-1 4.469253276725e-2 2.381944849296e-2 8.233971063137e-3 3.587866466322e-2 4.762666995560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996395399930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818369742294e-1 5.173219485755e-1 4.484474244405e-1 7.522989623455e-1 4.499366985428e-1 4.986705543994e-1 1.797992231494e-1 5.044065233804e-1 4.713446883852e-2 3.216252380593e-2 3.357319519426e-3 3.380423869495e-2 4.721854000809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969596981551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.829760910936e-1 5.919958767071e-1 3.946730962228e-1 5.612033722126e-1 3.927196226876e-1 5.457854697866e-1 2.962335371328e-1 5.270290735108e-1 4.857733608909e-2 5.801180708826e-2 6.505772148740e-2 5.307842869900e-2 5.225554883319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025911050828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.070232633840e-1 5.061511362429e-1 4.378345087257e-1 7.618920449265e-1 5.054482024999e-1 5.147041349738e-1 1.791549920402e-1 4.534458450636e-1 4.845136623303e-2 3.127163246241e-2 1.057238366417e-2 2.390286587975e-2 4.605867473150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994216908727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807408483034e-1 5.158804982923e-1 4.565289060680e-1 7.491168922089e-1 4.402156246705e-1 5.014236742249e-1 1.860447337402e-1 4.985253999275e-1 4.911991850819e-2 3.504964370919e-2 3.705563080984e-3 3.258721824099e-2 4.527798775207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991549043430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780498520988e-1 5.193994514197e-1 4.458409153987e-1 7.528987527687e-1 4.485172173437e-1 5.040265518989e-1 1.769445003604e-1 5.021386436279e-1 4.774557428388e-2 3.328322848991e-2 3.006821502159e-3 3.304780447489e-2 4.664972976265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034328475349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144578707986e-1 5.003817528289e-1 4.605237832305e-1 7.543161217965e-1 4.836387648148e-1 5.017855088824e-1 1.918431774851e-1 4.666504148790e-1 4.862261528716e-2 2.891618356014e-2 1.133598974871e-2 2.632922031429e-2 4.552707172302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985707803632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.809452665241e-1 5.902699965074e-1 3.926534638051e-1 5.729431296421e-1 3.925332562702e-1 5.378235032009e-1 3.084802238792e-1 5.185619880775e-1 5.030612613357e-2 6.324147105002e-2 6.215481896098e-2 5.945029464279e-2 5.634426493787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021994065245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068690195943e-1 5.027675424038e-1 4.782948912380e-1 7.547218484152e-1 4.585091761264e-1 4.641793904300e-1 1.881376343303e-1 5.064374009511e-1 4.549813625969e-2 2.561551638796e-2 6.995555084956e-3 3.550113191318e-2 4.846682210992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018909947115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986001931594e-1 5.058788918377e-1 4.676103983735e-1 7.545604567344e-1 4.532933420676e-1 4.901958428907e-1 1.939201614167e-1 4.928477829811e-1 4.770567470436e-2 3.013375149435e-2 7.267947450502e-3 3.102848616741e-2 4.586701783752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012602128493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929611998989e-1 5.084065981504e-1 4.602145968871e-1 7.580950644401e-1 4.469599910044e-1 4.938573544105e-1 1.927143934512e-1 4.958472491925e-1 4.821804809799e-2 3.086500468788e-2 6.975257629310e-3 3.130328527464e-2 4.618408536806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989856491995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940096042468e-1 5.821915973668e-1 3.899836114404e-1 5.865544184009e-1 4.004425094849e-1 4.884017974618e-1 2.972937954875e-1 5.639509167285e-1 5.431563232406e-2 5.195791735975e-2 6.387212439583e-2 6.498562939891e-2 5.189693789896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992338064074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012373983184e-1 5.798355636501e-1 4.003951574790e-1 5.884323156837e-1 4.036984711317e-1 4.785921347032e-1 2.986614662187e-1 5.566495293762e-1 5.460533066935e-2 5.155593147139e-2 6.384275054047e-2 6.426029278206e-2 5.057172204932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006474951577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952714967883e-1 5.088512779227e-1 4.572541468340e-1 7.534455034827e-1 4.423797662948e-1 4.973354947455e-1 1.922667975599e-1 4.954846887389e-1 4.883347282063e-2 3.210361579100e-2 6.447038698601e-3 3.080013149249e-2 4.600152040703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018085873366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862981688464e-1 5.133412238734e-1 4.653610800882e-1 7.635892620433e-1 4.429501808566e-1 4.815808879598e-1 1.819804138211e-1 5.202924260378e-1 4.664408786766e-2 2.626929226139e-2 4.718458615791e-3 3.595842482827e-2 4.910196626659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997381885086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755492632939e-1 5.205536558422e-1 4.337128451732e-1 7.541803067232e-1 4.456122256736e-1 5.106007689880e-1 1.800041069923e-1 5.094740645545e-1 4.706214147660e-2 3.398453389239e-2 2.442007007983e-3 3.564664245931e-2 4.855932300892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995453017186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763521047270e-1 5.206033519946e-1 4.449434256388e-1 7.495730282556e-1 4.468089533975e-1 5.013076359392e-1 1.816936123562e-1 5.066796339931e-1 4.698137989336e-2 3.414010181358e-2 3.535223515035e-3 3.458444138662e-2 4.825012427512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016425330257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938228393787e-1 5.100021396215e-1 4.674629691992e-1 7.608320130915e-1 4.439517549651e-1 4.791948659511e-1 1.804762941841e-1 5.188631241267e-1 4.613770282634e-2 2.642068399035e-2 4.838541089974e-3 3.549881504812e-2 4.892358678445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995122146026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736368339525e-1 5.216237202710e-1 4.459946129498e-1 7.514903730828e-1 4.403442366271e-1 5.104177201858e-1 1.782835895942e-1 5.079864159774e-1 4.853306378751e-2 3.424030880627e-2 2.269003654904e-3 3.348734524918e-2 4.681492188748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991856742182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774233773589e-1 5.193313436255e-1 4.489865820172e-1 7.527929471447e-1 4.345830824398e-1 5.000780627635e-1 1.775262479082e-1 5.164091101585e-1 4.741575358705e-2 3.286547040077e-2 2.443182847218e-3 3.449051408049e-2 4.751106785047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996499338363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805364925150e-1 5.169599995138e-1 4.485246058561e-1 7.644069036857e-1 4.428705167950e-1 5.010064489360e-1 1.717039526274e-1 5.066355745212e-1 4.703968070597e-2 3.277109075390e-2 1.813803852737e-3 3.489877641653e-2 4.733149218315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998702712227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800470703422e-1 5.175247317002e-1 4.450228867614e-1 7.615623971291e-1 4.441041235682e-1 5.067024596896e-1 1.725504569720e-1 5.077387340258e-1 4.702961835169e-2 3.286374395607e-2 1.723739150376e-3 3.419908354225e-2 4.763366703797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021366397231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975138449454e-1 5.075380926764e-1 4.711109883969e-1 7.637639016300e-1 4.458582976053e-1 5.003439508190e-1 1.781624194945e-1 4.922548277599e-1 5.011890556589e-2 3.470382185027e-2 4.902957312282e-3 2.894280695354e-2 4.615158222158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993465096948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750210572354e-1 5.195568101596e-1 4.372975603727e-1 7.542146209421e-1 4.527497775803e-1 5.109952953283e-1 1.809767287082e-1 4.977598667446e-1 4.751868565740e-2 3.554951620366e-2 2.922747640346e-3 3.181460596609e-2 4.708782440949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016888088814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973824319480e-1 5.067060705219e-1 4.590907353750e-1 7.466675338965e-1 4.786978034636e-1 5.032707338726e-1 1.940987368584e-1 4.693416511810e-1 4.739734454712e-2 3.207214064133e-2 7.932852978433e-3 2.825920677093e-2 4.597084675877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999731685545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.071944632021e-1 5.757528722200e-1 4.038486769736e-1 6.018885283467e-1 3.959620118330e-1 5.021257464736e-1 2.935299972282e-1 5.398328708074e-1 5.792077032800e-2 6.067106941410e-2 5.625781160467e-2 5.577331472263e-2 4.897355239115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021133244599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845080235951e-1 5.161432682068e-1 4.700838319559e-1 7.538751023325e-1 4.714671789919e-1 4.954416501088e-1 1.891595793312e-1 4.770829476937e-1 4.874782276787e-2 3.370394693895e-2 7.206854951657e-3 2.725536538548e-2 4.645767233938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977001590121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949273306781e-1 5.866004685344e-1 4.228066789771e-1 5.586522962546e-1 3.868878367273e-1 4.982869374525e-1 2.940977218133e-1 5.580478709412e-1 5.107048425134e-2 4.584817344213e-2 6.878280652075e-2 6.422376976693e-2 4.676921476104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006345956913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028613458792e-1 5.773746892065e-1 3.926829353721e-1 6.079881654831e-1 3.926313254255e-1 5.081190572254e-1 2.957384197211e-1 5.421783893908e-1 6.037334702330e-2 6.454772897430e-2 5.533339914256e-2 5.619865536147e-2 5.031849870814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017501657954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974368290769e-1 5.066244327513e-1 4.556508232702e-1 7.514237987129e-1 4.836040907825e-1 5.064665598484e-1 1.906564460609e-1 4.649502754637e-1 4.752683191091e-2 3.283066806008e-2 7.527373614611e-3 2.728291603121e-2 4.552061237007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993194755372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838842956138e-1 5.162767931951e-1 4.514917858137e-1 7.617628119366e-1 4.430741661906e-1 4.992789654551e-1 1.712004799357e-1 5.057442025430e-1 4.736699639046e-2 3.166086065733e-2 2.268642288460e-3 3.215011417871e-2 4.703464117390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991461157604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772111407426e-1 5.194240626544e-1 4.369151289190e-1 7.475705462983e-1 4.499915356383e-1 5.089824581987e-1 1.830383189348e-1 5.040662056658e-1 4.619954604059e-2 3.305717141367e-2 2.911069582425e-3 3.338087454646e-2 4.871309896881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995077044684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809082417494e-1 5.178577150337e-1 4.407645590129e-1 7.504318261480e-1 4.529561298333e-1 5.050363988874e-1 1.805423271798e-1 5.025455749271e-1 4.565326418252e-2 3.306065608704e-2 3.588047857171e-3 3.316297762202e-2 4.856932616309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993888616379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764220771034e-1 5.192879876322e-1 4.483379329412e-1 7.539421090007e-1 4.375148890070e-1 5.075859446804e-1 1.777065368523e-1 5.079784182164e-1 4.823701542063e-2 3.345777565635e-2 2.665248039579e-3 3.377057493380e-2 4.698210689469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995557340171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837287785805e-1 5.158349509838e-1 4.493716231137e-1 7.630280064415e-1 4.500715875782e-1 4.983588030441e-1 1.706685249233e-1 5.034055719542e-1 4.645403064494e-2 3.242520392126e-2 2.135905200955e-3 3.234244999869e-2 4.773190378542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995899707145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829881235644e-1 5.166024595939e-1 4.469662887523e-1 7.606106824583e-1 4.480769131528e-1 5.044736101848e-1 1.720862527727e-1 5.034388185289e-1 4.716207446107e-2 3.198161408882e-2 1.933247169961e-3 3.229288906693e-2 4.728673335010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994477048491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804831727291e-1 5.170251531848e-1 4.496842663800e-1 7.543842919493e-1 4.469474150588e-1 5.013230601900e-1 1.798154151712e-1 5.016583271278e-1 4.753445693972e-2 3.219344213162e-2 3.304833019229e-3 3.360174643454e-2 4.652146817453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018595051104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015826700300e-1 5.054825040741e-1 4.798608207255e-1 7.502448425640e-1 4.486849560664e-1 4.663374008863e-1 1.888793601596e-1 5.149396026187e-1 4.564798257724e-2 2.520404925704e-2 6.876513055143e-3 3.655189445481e-2 4.830245463511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995749543844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775817391401e-1 5.191926575282e-1 4.434433671436e-1 7.553640337219e-1 4.468653829269e-1 5.063494488675e-1 1.780072121461e-1 5.043818687943e-1 4.773538358288e-2 3.337137073076e-2 2.445949905895e-3 3.397358155541e-2 4.703754780078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995086889672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817087598533e-1 5.168336621415e-1 4.523235495315e-1 7.573810026187e-1 4.404096398131e-1 5.003862397660e-1 1.766650095410e-1 5.055293132472e-1 4.774279760993e-2 3.344654150501e-2 2.897795423404e-3 3.310134063433e-2 4.666123798680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018785188738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991652485335e-1 5.067388414694e-1 4.517009966985e-1 7.587013373728e-1 4.749191590574e-1 5.006422539277e-1 1.847427435502e-1 4.804982330291e-1 4.736394578380e-2 3.252834482866e-2 5.825015932660e-3 2.889074160249e-2 4.706832695219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991719877042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914359248050e-1 5.888461088268e-1 3.824037382077e-1 5.905522953399e-1 3.989049029975e-1 5.467337905755e-1 2.892523427978e-1 5.183239954257e-1 5.031642671147e-2 6.220375888450e-2 5.865303922351e-2 5.850808984980e-2 5.558546339725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994772553666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746036512173e-1 5.204421725273e-1 4.504993714567e-1 7.572541815093e-1 4.411430119159e-1 4.972004033655e-1 1.799861554002e-1 5.072152450560e-1 4.749919549814e-2 3.411282755803e-2 2.307243593600e-3 3.525395855299e-2 4.725513601473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009207664779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875445405716e-1 5.131814231779e-1 4.684171229316e-1 7.550005395280e-1 4.462685649273e-1 4.723241222196e-1 1.857162470300e-1 5.188470400450e-1 4.589904675694e-2 2.562498052210e-2 6.223418806620e-3 3.530119953803e-2 4.885941872413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969902124173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940107530237e-1 5.880499700110e-1 4.022516020988e-1 5.700044820392e-1 3.851845548733e-1 5.421220420196e-1 2.825507232909e-1 5.304737646904e-1 4.933981562136e-2 5.582805213415e-2 6.304464664876e-2 5.575400870083e-2 5.128770902090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038253901125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154536363071e-1 4.980649457834e-1 4.770646373872e-1 7.693432559882e-1 4.706135231895e-1 4.684814826869e-1 1.833740685376e-1 4.950516158042e-1 4.673273160316e-2 2.645402656424e-2 9.779971756841e-3 2.996304779471e-2 4.787695772196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024454033739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932116212300e-1 5.104904859802e-1 4.503203229301e-1 7.652849787669e-1 4.779601455786e-1 4.995999680027e-1 1.789562591657e-1 4.828309105813e-1 4.704605965740e-2 3.688032173961e-2 5.906290254349e-3 2.804441514081e-2 4.792225471126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006725440500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807561485034e-1 5.150825490907e-1 4.497091503212e-1 7.749444585059e-1 4.571403123564e-1 4.949640962903e-1 1.723775336696e-1 4.960321501240e-1 4.621411321646e-2 3.399338295578e-2 2.003415789863e-3 3.567334273010e-2 4.783478694644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000027877444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805016577907e-1 5.160552539799e-1 4.481673915600e-1 7.542261194093e-1 4.517276348619e-1 4.959774584637e-1 1.831691527382e-1 5.025750637723e-1 4.664736753857e-2 3.445079520347e-2 3.171394450924e-3 3.590007483921e-2 4.745851283549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993228103650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746629529085e-1 5.210874897827e-1 4.431657922420e-1 7.471189625536e-1 4.385141484184e-1 5.125178018832e-1 1.818562721990e-1 5.071772862826e-1 4.907224752787e-2 3.378969212637e-2 2.408932709361e-3 3.517624748502e-2 4.668027753105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984010744232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940237495699e-1 5.841807115521e-1 3.884891035143e-1 5.907957432820e-1 3.921718667777e-1 5.468141413234e-1 2.870658643880e-1 5.205363069037e-1 5.035795259581e-2 5.958949822751e-2 6.052757752836e-2 5.595048116148e-2 5.350774740774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986948736372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929006886134e-1 5.849292955700e-1 3.870232443319e-1 5.817273675361e-1 3.960845709664e-1 5.468243180839e-1 2.944581889066e-1 5.184631120588e-1 5.061603169687e-2 6.164917758118e-2 6.329925625111e-2 5.579111078721e-2 5.318237398869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011670183391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882100871358e-1 5.129155507019e-1 4.653096803864e-1 7.584097979399e-1 4.366869571766e-1 4.765054854781e-1 1.836552046275e-1 5.278906454463e-1 4.648493785504e-2 2.578025647348e-2 4.929485767998e-3 3.563504577688e-2 4.925704862532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996690764648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754126523752e-1 5.195107013018e-1 4.462289614679e-1 7.524563648322e-1 4.422295270815e-1 5.069683947272e-1 1.801773559768e-1 5.088241985368e-1 4.776176481573e-2 3.325304197132e-2 2.464886352987e-3 3.440762538845e-2 4.699528982003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997716805651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797140018727e-1 5.179783160625e-1 4.431520039704e-1 7.589399387080e-1 4.439887554739e-1 5.070036923800e-1 1.753789761805e-1 5.079398522912e-1 4.717745061555e-2 3.311586976255e-2 1.829748518026e-3 3.351853261979e-2 4.797966719602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012713501577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916696512285e-1 5.101092231044e-1 4.436288917407e-1 7.595403069910e-1 4.699559782113e-1 5.115262942562e-1 1.824732594630e-1 4.826723782685e-1 4.767311383246e-2 3.344348166851e-2 5.096611932908e-3 2.775217212212e-2 4.717213875740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995356733797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747346363492e-1 5.206432129311e-1 4.443077704374e-1 7.535080360260e-1 4.415843097038e-1 5.126147029132e-1 1.777220730041e-1 5.051545383004e-1 4.882760348137e-2 3.412341936719e-2 2.306324958960e-3 3.333219108154e-2 4.649791524295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993332582820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809270751581e-1 5.180371394037e-1 4.399789146720e-1 7.532645699239e-1 4.503439588226e-1 5.053500600341e-1 1.774897271667e-1 5.044258656216e-1 4.589389406331e-2 3.332241274672e-2 2.953425055670e-3 3.269985512870e-2 4.864568502314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984501408539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946640154596e-1 5.831809826859e-1 4.220740190493e-1 5.633524135945e-1 3.930787458055e-1 4.951818341491e-1 2.978759229762e-1 5.547032706479e-1 5.204330628627e-2 4.769856184649e-2 6.931845434267e-2 6.434719459785e-2 4.698268709821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017029816849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959230096429e-1 5.095554894311e-1 4.652774204510e-1 7.545869749138e-1 4.658861933047e-1 4.975586724540e-1 1.854240808550e-1 4.818525452062e-1 4.738069690897e-2 3.195040791826e-2 6.838876815423e-3 2.820821912299e-2 4.658722982476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997770079429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779542856434e-1 5.186496716790e-1 4.437516974754e-1 7.594322534757e-1 4.434930607092e-1 5.071476400884e-1 1.745056908409e-1 5.087275606779e-1 4.762961903267e-2 3.463518175367e-2 1.626908830038e-3 3.266231998514e-2 4.755418923778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001962301825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825682578253e-1 5.151080495795e-1 4.475334330406e-1 7.670878085740e-1 4.456611650991e-1 5.043484652414e-1 1.736495426369e-1 5.016868577754e-1 4.814021809474e-2 3.535364786017e-2 1.950800570904e-3 3.257020157164e-2 4.630385395566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995564068623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763700600165e-1 5.188619110087e-1 4.374989616465e-1 7.554607417069e-1 4.490791362573e-1 5.128822939138e-1 1.786562626419e-1 5.006977271886e-1 4.775438089338e-2 3.596245064682e-2 2.506436486072e-3 3.270899272724e-2 4.712471348948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019900664167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978134841242e-1 5.059767803664e-1 4.674003241484e-1 7.668083369530e-1 4.527409906170e-1 5.003707274317e-1 1.800666364676e-1 4.857326760407e-1 4.930065926423e-2 3.323924631215e-2 5.813371424986e-3 2.914608437100e-2 4.549134664612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003458727190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825717547166e-1 5.159655268070e-1 4.494448183555e-1 7.623022732620e-1 4.444830867196e-1 5.089953382724e-1 1.733373859445e-1 5.001216060611e-1 4.955518840424e-2 3.678483317910e-2 1.945446974853e-3 3.260541193401e-2 4.534605655940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998542326996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799888151888e-1 5.176912961263e-1 4.448493949443e-1 7.637803746932e-1 4.535414151468e-1 5.028221381049e-1 1.705644185923e-1 5.010633200309e-1 4.715376302827e-2 3.589243828051e-2 1.783784210063e-3 3.206143601452e-2 4.734973263513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014622701439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928858430228e-1 5.103351860218e-1 4.437743251871e-1 7.522139112490e-1 4.775944278834e-1 5.100640277772e-1 1.861503649102e-1 4.798899692478e-1 4.739070191418e-2 3.351679832201e-2 6.264828495227e-3 2.742059885875e-2 4.712171854978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998208851086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812338950051e-1 5.165817204363e-1 4.407168187481e-1 7.596553144399e-1 4.428831065722e-1 5.070477857727e-1 1.752687220459e-1 5.105611243098e-1 4.673527528713e-2 3.333221260244e-2 1.817634009592e-3 3.393272653206e-2 4.844251532443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996604423508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818358133977e-1 5.167160800093e-1 4.421677595079e-1 7.619857122919e-1 4.458028439733e-1 5.056447227970e-1 1.717404057503e-1 5.075668989189e-1 4.704158452467e-2 3.337358722614e-2 1.740360399984e-3 3.317315211589e-2 4.781550259463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998161409632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785563135324e-1 5.180524040368e-1 4.423675957015e-1 7.570777275971e-1 4.422526029671e-1 5.082333419786e-1 1.776098854404e-1 5.097823477527e-1 4.775471970725e-2 3.279519229507e-2 2.017082645013e-3 3.437264934429e-2 4.728954663323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987898560640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914841266267e-1 5.843273719820e-1 4.075767041003e-1 5.857457554976e-1 3.917539359302e-1 5.332191039786e-1 2.946073788652e-1 5.188172509841e-1 5.087814529250e-2 5.817311279884e-2 5.871276968369e-2 5.931725343327e-2 5.328565146725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980982906674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854441408245e-1 5.885270312713e-1 3.830966878078e-1 5.751664424395e-1 3.957492759967e-1 5.519936478398e-1 2.949268386548e-1 5.240014032352e-1 4.856278681948e-2 6.254710898828e-2 6.550395941932e-2 5.220736331524e-2 5.325622006158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017644024734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925206743156e-1 5.090852098321e-1 4.622731833135e-1 7.630327768805e-1 4.475788958592e-1 4.819298714312e-1 1.821318729579e-1 5.177018144679e-1 4.693949962141e-2 2.649774487572e-2 4.880579192540e-3 3.430035015926e-2 4.877155182748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994519590523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.722845707441e-1 5.210855135711e-1 4.461550035307e-1 7.491616827303e-1 4.338127244633e-1 5.075821544727e-1 1.814137903248e-1 5.151088534564e-1 4.832946126264e-2 3.520324961696e-2 2.223343352377e-3 3.486993612968e-2 4.728930686809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020813168287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012676257840e-1 5.068271533272e-1 4.623666909252e-1 7.641861544987e-1 4.536707571744e-1 4.816336073745e-1 1.742925535750e-1 5.127418547152e-1 4.625485994146e-2 2.673478711697e-2 3.433213068388e-3 3.720034049110e-2 5.020357029521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018016043744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966766707374e-1 5.080620105526e-1 4.427827586140e-1 7.653535553995e-1 4.691841984492e-1 5.122313669194e-1 1.780518494005e-1 4.827017638503e-1 4.900135009107e-2 3.383673310925e-2 4.125078880246e-3 2.893589374593e-2 4.707281399474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995785149046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761250926169e-1 5.196331311378e-1 4.496091900709e-1 7.568686715067e-1 4.378790205278e-1 5.060737158470e-1 1.779297615935e-1 5.072299525188e-1 4.833250158293e-2 3.414720531960e-2 2.317046600388e-3 3.337061847820e-2 4.626924124555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999332846024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766364007413e-1 5.185266101881e-1 4.419950274165e-1 7.626847227780e-1 4.466694868747e-1 5.082411011675e-1 1.739228901027e-1 5.066010000887e-1 4.764122374314e-2 3.452188696402e-2 1.966390544557e-3 3.234567472484e-2 4.758043068962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993557564486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857595884612e-1 5.852007009996e-1 4.085799423064e-1 5.809885572254e-1 3.871765261949e-1 5.315984486889e-1 3.068771259265e-1 5.183283998985e-1 5.188880890100e-2 6.136529462749e-2 6.124645730086e-2 6.054158256610e-2 5.400613138890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015906681688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983643834596e-1 5.073941407909e-1 4.536097288922e-1 7.541304503732e-1 4.706495744858e-1 5.015547216363e-1 1.838842530523e-1 4.838537723849e-1 4.758737410140e-2 3.305449497418e-2 5.458669551131e-3 2.905065397657e-2 4.731446400964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989976182327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765676504275e-1 5.202139719109e-1 4.436005932568e-1 7.517913525594e-1 4.410734338458e-1 5.071170355284e-1 1.785602365784e-1 5.076505253868e-1 4.796246751039e-2 3.310295713831e-2 2.627997917642e-3 3.282145568814e-2 4.688650457807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993000482999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774630843862e-1 5.184217030931e-1 4.532028525469e-1 7.518630609848e-1 4.356935278101e-1 5.003807164528e-1 1.814861380975e-1 5.116444132027e-1 4.783918738897e-2 3.210694234913e-2 3.047082877870e-3 3.332857652450e-2 4.652319728426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016856831229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937959455115e-1 5.096465573425e-1 4.416259360622e-1 7.522186356825e-1 4.757800760887e-1 5.118387242800e-1 1.882160302853e-1 4.816915533877e-1 4.755579987945e-2 3.384165034334e-2 6.476223893794e-3 2.696047731755e-2 4.720922115456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977848613438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869965237070e-1 5.874072109938e-1 3.821121838286e-1 5.725497522455e-1 4.036867011703e-1 5.499319785729e-1 2.969961262863e-1 5.181831242713e-1 4.879823690776e-2 6.121758378213e-2 6.590105504725e-2 5.198920654271e-2 5.207893008200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014866063890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959210541097e-1 5.087638239735e-1 4.690342171718e-1 7.600290408388e-1 4.460583218196e-1 4.770296821760e-1 1.794454641281e-1 5.170079673718e-1 4.649683353813e-2 2.607686612975e-2 5.248584304291e-3 3.528497428447e-2 4.846923404388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997661161083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780153020808e-1 5.188331691570e-1 4.421929649925e-1 7.565854095281e-1 4.421870297691e-1 5.083779093468e-1 1.785307991136e-1 5.064412447367e-1 4.828171542190e-2 3.375580820182e-2 2.362850783895e-3 3.493276730034e-2 4.716419065063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995809920302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746731849767e-1 5.204426749249e-1 4.406975498732e-1 7.572087498167e-1 4.455115441881e-1 5.121693290334e-1 1.752807162190e-1 5.073860374769e-1 4.793868124632e-2 3.265423206760e-2 1.876929291585e-3 3.269240158670e-2 4.727788960075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997603986783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764588852311e-1 5.190038398837e-1 4.433189622371e-1 7.540289947488e-1 4.436933558196e-1 5.060634097027e-1 1.810932790359e-1 5.093884133063e-1 4.689728892152e-2 3.304324756885e-2 2.640572251844e-3 3.392390547575e-2 4.804983259983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000335267363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787578686479e-1 5.174063163831e-1 4.529781796758e-1 7.556595332235e-1 4.406336119577e-1 4.982049372004e-1 1.802126756908e-1 5.105229730090e-1 4.733003541404e-2 3.293476775002e-2 3.108532210954e-3 3.528795569424e-2 4.729788050571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017870837386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945080282231e-1 5.083925925058e-1 4.722849335377e-1 7.542708467104e-1 4.461897454691e-1 4.723511760467e-1 1.856568814274e-1 5.215300262793e-1 4.578118759935e-2 2.615002578723e-2 5.635761520143e-3 3.612255397354e-2 4.899707830613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994803792400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763456482212e-1 5.199978805532e-1 4.388675607690e-1 7.495717928901e-1 4.461205252091e-1 5.070572891759e-1 1.800868780482e-1 5.109238004831e-1 4.636601527164e-2 3.311662221026e-2 2.624001112284e-3 3.450264830182e-2 4.922313015465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993577645462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783605359318e-1 5.186655317225e-1 4.434835996679e-1 7.571311690731e-1 4.405874546973e-1 5.091058074222e-1 1.736367597988e-1 5.102627262740e-1 4.785543638238e-2 3.243409244740e-2 1.906771156830e-3 3.305836672988e-2 4.708939415770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998717705228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808375742515e-1 5.165250541855e-1 4.518461689041e-1 7.590133373020e-1 4.444227014227e-1 5.011852424355e-1 1.764641519054e-1 5.047425958673e-1 4.760622935379e-2 3.218622916801e-2 2.605915849297e-3 3.455498573153e-2 4.672751885123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997564313719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824905896954e-1 5.164927518601e-1 4.433069390516e-1 7.634236373943e-1 4.451494221361e-1 5.052776710588e-1 1.715855889358e-1 5.076197276352e-1 4.725528016510e-2 3.245340752860e-2 2.056818282500e-3 3.289679473927e-2 4.755568523614e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983555925795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190522709571e0 4.141457124589e-1 1.154315347984e0 1.138603819926e0 1.868713555470e0 1.535401084955e-1 7.984973570936e-2 -6.490506843311e-2 5.191638832054e-3 1.723703075031e-2 1.293447672811e-2 9.801845703180e-3 3.605012599881e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982617073187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196421801780e0 4.108615670129e-1 1.695583077915e0 1.132991570743e0 1.337398397151e0 -1.190834501850e-2 7.604837202458e-2 9.742713261412e-2 3.962228765313e-3 1.133479228158e-2 1.276919711824e-2 1.508308515032e-2 4.644195649690e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968713297224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177516915447e0 4.216088419518e-1 1.688437758548e0 1.127419861046e0 1.325502177242e0 -5.730693211884e-3 7.995051699795e-2 1.053664784363e-1 4.000018284920e-3 1.159805783693e-2 1.314648935095e-2 1.532320471816e-2 4.573670575948e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983637996622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189874981166e0 4.136919400545e-1 1.152930564759e0 1.145155738997e0 1.861730525757e0 1.529121244014e-1 8.074659783688e-2 -6.272375232802e-2 5.561917718650e-3 1.723153153005e-2 1.293855131436e-2 9.785874210495e-3 3.801401204102e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003869823360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241231077953e0 3.864464661254e-1 1.701845547429e0 1.133471323066e0 1.358890034730e0 -1.893484176303e-2 7.283892050425e-2 8.178215566377e-2 3.909965424659e-3 1.089175618398e-2 1.227322186534e-2 1.453189611758e-2 4.692300059923e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981317994765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196137234126e0 4.103341244019e-1 1.692086580959e0 1.127735245957e0 1.334879301091e0 -8.088652676572e-3 7.846684070312e-2 1.011422796431e-1 4.270938399980e-3 1.129658577606e-2 1.318953914225e-2 1.498276020209e-2 4.885217040066e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999103220269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234646232361e0 3.907742126278e-1 1.176964699487e0 1.138162209870e0 1.871813121415e0 1.361281784165e-1 7.289776955205e-2 -6.887373677432e-2 4.854345903010e-3 1.656953590367e-2 1.249997214800e-2 9.071870607188e-3 3.594808752210e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989318956611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214127816311e0 4.030570906901e-1 1.647209573151e0 1.128152665017e0 1.392373714075e0 -7.230271473096e-4 7.755821136054e-2 7.906294767238e-2 3.856223130835e-3 1.162344999410e-2 1.253367498974e-2 1.550588776848e-2 4.980729597490e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.959955283942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176004670890e0 4.232463881044e-1 1.144333993569e0 1.109539509203e0 1.839530537458e0 1.786594734020e-1 8.484834307723e-2 -4.698878799427e-2 5.279194137022e-3 1.723869361518e-2 1.465514404177e-2 9.496148238806e-3 4.111976200839e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978428894255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195306541428e0 4.126463899575e-1 1.658864651099e0 1.125317093751e0 1.362840392044e0 3.380996289387e-4 8.263215862588e-2 9.108513130665e-2 4.084895519760e-3 1.164393567963e-2 1.280501847469e-2 1.588746895267e-2 4.977117786280e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982350191845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208857466059e0 4.061478569993e-1 1.678504250848e0 1.113385459464e0 1.376622354797e0 -7.280077352317e-3 7.599247463550e-2 8.294008618612e-2 3.678685777046e-3 1.143202809269e-2 1.249356106595e-2 1.515647132899e-2 4.419573942605e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982347276820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198971976634e0 4.097327674513e-1 1.703577964332e0 1.114328862227e0 1.342108686644e0 -1.237061297169e-2 7.801755285252e-2 9.981532806763e-2 4.085240279439e-3 1.129199610526e-2 1.302574323359e-2 1.499696257903e-2 4.764809385850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968930960831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187473721432e0 4.167960381235e-1 1.679269531169e0 1.111005881680e0 1.341648931773e0 -3.294195361055e-3 8.159744554301e-2 1.052941061169e-1 4.225992719674e-3 1.151078223046e-2 1.331957527268e-2 1.514981158658e-2 4.933338544820e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968154800573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184799623501e0 4.183366666972e-1 1.676986564135e0 1.107787391416e0 1.344246779835e0 -1.048624433827e-3 8.208441380418e-2 1.057916771542e-1 4.090441730597e-3 1.150945895068e-2 1.352699188317e-2 1.515946916443e-2 4.883946735104e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003831093130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240456413383e0 3.874002038268e-1 1.695803051752e0 1.136980672789e0 1.364359497270e0 -1.737374345045e-2 7.158680056857e-2 7.853606721824e-2 3.791366559770e-3 1.097408343142e-2 1.222924107862e-2 1.447526118225e-2 4.612177520253e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994850489831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227305630745e0 3.942174429783e-1 1.183329375413e0 1.126358121352e0 1.864676137812e0 1.430296936039e-1 7.376616398850e-2 -6.501374047578e-2 5.047803893933e-3 1.644713141784e-2 1.285982023991e-2 9.062189900475e-3 3.764718962894e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.061454939594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.336499749619e0 3.330450515710e-1 1.294130277662e0 1.123707265748e0 1.896233429294e0 8.158472425053e-2 4.676931318703e-2 -9.132056414031e-2 4.145877647227e-3 1.456534821711e-2 1.120616418889e-2 7.986794287119e-3 2.901508061491e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969320825009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183881349862e0 4.181931314839e-1 1.682084413875e0 1.118712537728e0 1.332871077637e0 -2.447041426857e-3 8.026167607372e-2 1.066074065611e-1 4.201922332662e-3 1.152910729184e-2 1.346250548515e-2 1.518624773043e-2 4.776490375123e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.319213714880e-2" y3="-1.542450458755e-2" z3="6.145231548616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189639053151e0" y3="6.920725328372e-1" z3="-1.055348650135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174040856249e0" y3="2.137929113649e0" z3="-2.586820014658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.607100458804e-2" y3="2.891993037762e0" z3="6.908714930774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507591765682e0" y3="-6.015866258515e-3" z3="1.283456013828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269762707621e0" y3="6.931872603252e-1" z3="-1.879579519566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274426567474e0" y3="2.195993960476e0" z3="-1.120657774251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513232301743e0" y3="2.871739179291e0" z3="2.141535164808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938213489044e0" y3="1.975982840694e-3" z3="1.310834465732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704851638176e0" y3="7.122322805085e-1" z3="8.825870440845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684334886082e0" y3="2.138026688472e0" z3="9.894062052711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902420922448e0" y3="2.886135584284e0" z3="-1.072128493878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357897282044e0" y3="-2.916968273828e-2" z3="2.466544731703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167721852408e0" y3="6.787477501535e-1" z3="5.637184104148e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.196801142599e0" y3="2.130545760976e0" z3="-2.329376307289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390628089143e0" y3="2.864370168797e0" z3="1.193499979312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871541456612e0" y3="-1.791228398517e-2" z3="1.087770755349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618969602505e0" y3="6.726185283124e-1" z3="-1.954509813387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633574752284e0" y3="2.152353784374e0" z3="-4.926756758441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863268509087e0" y3="2.842763159325e0" z3="2.975072604378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230142705152e1" y3="-1.416328054541e-2" z3="2.597911960849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106233919563e1" y3="6.915566303984e-1" z3="2.246997036779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106359534228e1" y3="2.132992053264e0" z3="2.797935644637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227008861562e1" y3="2.860945495979e0" z3="2.704266450326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472548915519e1" y3="6.220123593726e-3" z3="1.000184819752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352033793950e1" y3="6.859992302140e-1" z3="1.510054673539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348434189488e1" y3="2.135883101481e0" z3="-7.723135234288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475820173106e1" y3="2.898384899303e0" z3="-9.505253897750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725087348217e1" y3="-1.457974068598e-2" z3="-2.494452838931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595521923081e1" y3="7.461022327754e-1" z3="-2.880420966933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599716903458e1" y3="2.165897448374e0" z3="2.722183852620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719346458526e1" y3="2.832524897661e0" z3="1.340647537497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969669951300e1" y3="1.589902330765e-2" z3="8.823538896037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846894954497e1" y3="7.383919064932e-1" z3="2.047126456518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842332448853e1" y3="2.114663173217e0" z3="6.388531999028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964046553676e1" y3="2.873050810912e0" z3="-1.434816130394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282883836387e-2" y3="4.255482663690e0" z3="2.572424988951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233714680663e0" y3="4.968628879814e0" z3="2.585668131486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227454338162e0" y3="6.393994077742e0" z3="3.179723433317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.894804205689e-3" y3="7.098464405589e0" z3="3.509419482933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495721065994e0" y3="4.285628833554e0" z3="3.696325646446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252177222745e0" y3="4.990112856235e0" z3="3.729252249822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238347377197e0" y3="6.387799007441e0" z3="3.923586525545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473344101698e0" y3="7.123388601797e0" z3="3.423191422357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937234277034e0" y3="4.294247917018e0" z3="2.543401693504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719880360634e0" y3="4.992696457429e0" z3="3.850748774221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729143893429e0" y3="6.413926172314e0" z3="3.004026161343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933908843703e0" y3="7.079086853638e0" z3="7.912951320173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387658597673e0" y3="4.237998777019e0" z3="2.661048373472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155550540936e0" y3="4.967140766066e0" z3="2.611379041868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169923916299e0" y3="6.390747152652e0" z3="1.788202513492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394161439864e0" y3="7.059735598455e0" z3="7.307128939451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843804180629e0" y3="4.249829792155e0" z3="4.061239085903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616417303567e0" y3="4.958664712183e0" z3="3.666151077114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615500996907e0" y3="6.366958144964e0" z3="2.487351755564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848687744337e0" y3="7.061492172853e0" z3="1.920043531857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228464550003e1" y3="4.255601825595e0" z3="3.657326994577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106609487073e1" y3="4.967003678058e0" z3="4.387576796494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104938603272e1" y3="6.384608674274e0" z3="3.548400562240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229225436218e1" y3="7.107230690550e0" z3="3.111355160777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474464111827e1" y3="4.306484393179e0" z3="2.452588470077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352782139620e1" y3="4.981872602918e0" z3="3.557084551786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352130903134e1" y3="6.389686272143e0" z3="4.138115481400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475128787407e1" y3="7.094954645131e0" z3="3.700757219101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721383961726e1" y3="4.268459357691e0" z3="1.863094800555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597564910201e1" y3="4.986892802996e0" z3="2.531827903256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595987872685e1" y3="6.386531326873e0" z3="2.923085915882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716408914380e1" y3="7.114244759713e0" z3="-6.296587569064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966762156385e1" y3="4.286344204664e0" z3="1.818886393496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842595458142e1" y3="4.947809036891e0" z3="1.724813735709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846149489369e1" y3="6.371430642755e0" z3="-1.124414811860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968847491313e1" y3="7.104675853650e0" z3="1.445408474837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.272889116208e-2" y3="8.491199740473e0" z3="2.069636395572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224621931403e0" y3="9.214990821970e0" z3="1.954757595672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228143360972e0" y3="1.064697858192e1" z3="1.950149041797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.483725242367e-2" y3="1.137800701492e1" z3="9.338313831900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458275412146e0" y3="8.487769731126e0" z3="1.735948019080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219960577255e0" y3="9.190291938788e0" z3="-5.347332980389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245131332704e0" y3="1.066798045990e1" z3="-1.569082801272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511427283496e0" y3="1.134971320059e1" z3="1.589121414728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918961498115e0" y3="8.478643095053e0" z3="-3.367744177452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652973890443e0" y3="9.227174803804e0" z3="-2.203172537941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708992687541e0" y3="1.065729391857e1" z3="9.174388577321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933001059679e0" y3="1.133811814549e1" z3="2.819391387745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432721410090e0" y3="8.494350181978e0" z3="-2.231298002627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176830822509e0" y3="9.264443662793e0" z3="-3.308766877892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169828787773e0" y3="1.065910581396e1" z3="1.381463102110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382368542149e0" y3="1.133496502931e1" z3="3.008349233171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852042563513e0" y3="8.472267386896e0" z3="-1.898427626554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646909766393e0" y3="9.241065598569e0" z3="4.564334809339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631832887391e0" y3="1.061171970527e1" z3="2.074035416698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868625560935e0" y3="1.134140739804e1" z3="2.420848556179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231641286400e1" y3="8.459802546876e0" z3="4.162312656286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112060460793e1" y3="9.225379992625e0" z3="-2.837053070756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108605154390e1" y3="1.066288984865e1" z3="4.902437555605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228676533991e1" y3="1.135885768707e1" z3="1.548278782833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477835392490e1" y3="8.491764025424e0" z3="1.131962012870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354807348717e1" y3="9.143267815704e0" z3="-2.223373917217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352905396637e1" y3="1.069896406103e1" z3="-2.098338179070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477328392167e1" y3="1.137312464255e1" z3="6.132078267670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720732434938e1" y3="8.546831524083e0" z3="1.529698256853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597430233020e1" y3="9.224199557363e0" z3="9.391299501059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598228494208e1" y3="1.065225430164e1" z3="5.251458570064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722183610472e1" y3="1.132551997321e1" z3="1.614969908162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966401231712e1" y3="8.504644739884e0" z3="1.715657000963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842517246663e1" y3="9.220508491913e0" z3="1.918850435490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843102689315e1" y3="1.064048691410e1" z3="2.598453296319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967222144400e1" y3="1.135100570373e1" z3="2.704906460504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.931105540424e-3" y3="1.275657733188e1" z3="9.670982193658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200083372924e0" y3="1.349076060712e1" z3="1.921859548712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219830123293e0" y3="1.489306893530e1" z3="5.237374361846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174805387045e-2" y3="1.560473816875e1" z3="-3.671770497147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511382373087e0" y3="1.274278659370e1" z3="2.692505559426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284455921065e0" y3="1.342572246350e1" z3="-1.396121054223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.288833794298e0" y3="1.488778338810e1" z3="-3.485096342146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498885337625e0" y3="1.560856509322e1" z3="4.998876682289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934143422850e0" y3="1.275297092336e1" z3="4.473772163258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709181975624e0" y3="1.346038004577e1" z3="3.601403277368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692269416152e0" y3="1.489448355991e1" z3="2.508159788657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919643106325e0" y3="1.560147077913e1" z3="2.657885648006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397427897380e0" y3="1.275926173307e1" z3="4.281955567719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168748628253e0" y3="1.346840343534e1" z3="4.487547093561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160922631375e0" y3="1.488176205500e1" z3="3.100233878768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381204427380e0" y3="1.555967967375e1" z3="1.359230534981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869264075187e0" y3="1.275676142432e1" z3="3.045149297543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619252712170e0" y3="1.346859989228e1" z3="3.317377188654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592640286910e0" y3="1.486563368160e1" z3="1.750641277379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821093969581e0" y3="1.559474517923e1" z3="-1.618110929374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230018492414e1" y3="1.275493500188e1" z3="3.765558796323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108432928131e1" y3="1.345306520048e1" z3="2.931879492887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110727540964e1" y3="1.486048688520e1" z3="-6.432387195864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234815050075e1" y3="1.558527542427e1" z3="5.302702910783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473113247729e1" y3="1.277304961758e1" z3="2.400039238849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353710435326e1" y3="1.347579460744e1" z3="3.812738020908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353056832432e1" y3="1.491073190235e1" z3="2.421791500562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478209074693e1" y3="1.563403066842e1" z3="2.014517635939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724389554143e1" y3="1.276114158153e1" z3="-6.181832219991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595503611580e1" y3="1.351029315678e1" z3="-5.186181384597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600142888626e1" y3="1.493895252884e1" z3="1.970413955986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722784091523e1" y3="1.560320954088e1" z3="2.541044674801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968208488521e1" y3="1.277469882391e1" z3="2.847296547933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847527271627e1" y3="1.348725862897e1" z3="2.237727447747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846603814607e1" y3="1.488321415284e1" z3="2.548017580154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968954128878e1" y3="1.559854896601e1" z3="2.051593467951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.035373355803e-3" y3="1.708284656838e1" z3="-2.179367895736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233658210778e0" y3="1.775118417114e1" z3="1.783408300720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214782628946e0" y3="1.916057826453e1" z3="2.454673679645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.128993505241e-2" y3="1.986432137689e1" z3="1.969458642013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473505153375e0" y3="1.701063441556e1" z3="1.253565333785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262342475328e0" y3="1.775208373921e1" z3="6.380693106045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258712620769e0" y3="1.913354034127e1" z3="2.064415838374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491315226158e0" y3="1.985512734508e1" z3="2.495065352738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903699463083e0" y3="1.699834545177e1" z3="1.771949709456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699542364002e0" y3="1.771825480175e1" z3="2.245322377672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702562079186e0" y3="1.914466733588e1" z3="2.442386221136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933007301647e0" y3="1.985537829914e1" z3="1.899402626298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404159132496e0" y3="1.698424948618e1" z3="-2.213597824735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116106529464e0" y3="1.772495962692e1" z3="-1.561052144878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146989571675e0" y3="1.915705491451e1" z3="9.058970814957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364019859175e0" y3="1.983667197734e1" z3="7.103692883918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854463346863e0" y3="1.704928638997e1" z3="3.166380341215e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640531584973e0" y3="1.774027654693e1" z3="8.733697361971e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619243280193e0" y3="1.913361853057e1" z3="6.043926738170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850288270376e0" y3="1.983582019616e1" z3="1.408683201174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231279272231e1" y3="1.699953343449e1" z3="-3.065430671184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106820205363e1" y3="1.772905584449e1" z3="-3.412666006911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107690593063e1" y3="1.912742381118e1" z3="1.085406555926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231431009655e1" y3="1.984423556870e1" z3="1.481174935904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480426203882e1" y3="1.702653901443e1" z3="1.342503058808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359687343575e1" y3="1.775053181275e1" z3="-2.158911976736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354808572793e1" y3="1.917576798258e1" z3="4.376516233060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476101480650e1" y3="1.986649512125e1" z3="3.727911973024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723364873183e1" y3="1.701621527793e1" z3="3.226583284483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601069176442e1" y3="1.773026116322e1" z3="2.374574729195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601240973096e1" y3="1.914918734356e1" z3="8.297367075965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722081288894e1" y3="1.982903230391e1" z3="5.870946541249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968034610478e1" y3="1.703644773966e1" z3="2.422154210167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845179783808e1" y3="1.774037120939e1" z3="3.199137419584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844600870279e1" y3="1.914897024090e1" z3="2.334431272260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967420406102e1" y3="1.986951849616e1" z3="2.114508546752e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.113409120186e-1" y3="1.644640579655e1" z3="-1.538020722390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682748142738e0" y3="1.732065886082e1" z3="-1.444511243866e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302388553137e1" y3="1.737506234192e1" z3="-1.514512763504e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419936307191e0" y3="1.401097974485e1" z3="-1.477013789521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046015815927e1" y3="1.515401315601e1" z3="-1.382532143557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658494933904e1" y3="1.312348415230e1" z3="-1.312332431879e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.240369009486e0" y3="9.894249161760e0" z3="-1.379663867904e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.915403771065e0" y3="8.955303692277e0" z3="-1.536474049664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347773977842e1" y3="9.941523936550e0" z3="-1.433709057945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.139817993330e0" y3="8.787090775891e0" z3="-1.518179122815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047131638663e1" y3="8.783261412329e0" z3="-1.507974223676e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776144019196e1" y3="6.716794196898e0" z3="-1.335516006908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860298996034e0" y3="2.586129890164e0" z3="-1.449172523532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504432813337e0" y3="2.593101443088e0" z3="-1.411792609792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405918307643e1" y3="2.561679657032e0" z3="-1.355031963624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304539678460e0" y3="1.477381129628e0" z3="-1.406492878748e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.643378747962e0" y3="1.537448492626e0" z3="-1.372149932920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662121183495e1" y3="3.544235764981e-1" z3="-1.506183088218e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.0154,.0615;-1.1896,.6921,-.0106;-1.174,2.1379,-.2587;.0261,2.892,.0691;2.5076,-.006,.1283;1.2698,.6932,-.188;1.2744,2.196,-.1121;2.5132,2.8717,.2142;4.9382,.002,.1311;3.7049,.7122,.0883;3.6843,2.138,.0989;4.9024,2.8861,-.1072;7.3579,-.0292,.0247;6.1677,.6787,.0056;6.1968,2.1305,-.2329;7.3906,2.8644,.1193;9.8715,-.0179,.1088;8.619,.6726,-.1955;8.6336,2.1524,-.0493;9.8633,2.8428,.2975;12.3014,-.0142,.2598;11.0623,.6916,.2247;11.0636,2.133,.2798;12.2701,2.8609,.2704;14.7255,.0062,.01;13.5203,.686,.151;13.4843,2.1359,-.0772;14.7582,2.8984,-.0951;17.2509,-.0146,-.2494;15.9552,.7461,-.288;15.9972,2.1659,.0272;17.1935,2.8325,.1341;19.6967,.0159,.0882;18.4689,.7384,.0205;18.4233,2.1147,.0639;19.6405,2.8731,-.1435;.0128,4.2555,.2572;-1.2337,4.9686,.2586;-1.2275,6.394,.318;-.0029,7.0985,.3509;2.4957,4.2856,.3696;1.2522,4.9901,.3729;1.2383,6.3878,.3924;2.4733,7.1234,.3423;4.9372,4.2942,.2543;3.7199,4.9927,.3851;3.7291,6.4139,.3004;4.9339,7.0791,.0791;7.3877,4.238,.2661;6.1556,4.9671,.2611;6.1699,6.3907,.1788;7.3942,7.0597,.0731;9.8438,4.2498,.4061;8.6164,4.9587,.3666;8.6155,6.367,.2487;9.8487,7.0615,.192;12.2846,4.2556,.3657;11.0661,4.967,.4388;11.0494,6.3846,.3548;12.2923,7.1072,.3111;14.7446,4.3065,.2453;13.5278,4.9819,.3557;13.5213,6.3897,.4138;14.7513,7.095,.3701;17.2138,4.2685,.1863;15.9756,4.9869,.2532;15.9599,6.3865,.2923;17.1641,7.1142,-.063;19.6676,4.2863,.1819;18.426,4.9478,.1725;18.4615,6.3714,-.1124;19.6885,7.1047,.1445;-.0227,8.4912,.207;-1.2246,9.215,.1955;-1.2281,10.647,.195;-.0148,11.378,.0934;2.4583,8.4878,.1736;1.22,9.1903,-.0535;1.2451,10.668,-.1569;2.5114,11.3497,.1589;4.919,8.4786,-.3368;3.653,9.2272,-.2203;3.709,10.6573,.0917;4.933,11.3381,.2819;7.4327,8.4944,-.2231;6.1768,9.2644,-.3309;6.1698,10.6591,.1381;7.3824,11.335,.3008;9.852,8.4723,-.1898;8.6469,9.2411,.0456;8.6318,10.6117,.2074;9.8686,11.3414,.2421;12.3164,8.4598,.0416;11.1206,9.2254,-.2837;11.0861,10.6629,.049;12.2868,11.3589,.1548;14.7784,8.4918,.1132;13.5481,9.1433,-.2223;13.5291,10.699,-.2098;14.7733,11.3731,.0613;17.2073,8.5468,.153;15.9743,9.2242,.0939;15.9823,10.6523,.0525;17.2218,11.3255,.1615;19.664,8.5046,.1716;18.4252,9.2205,.1919;18.431,10.6405,.2598;19.6722,11.351,.2705;.0059,12.7566,.0967;-1.2001,13.4908,.1922;-1.2198,14.8931,.0524;-.0117,15.6047,-.3672;2.5114,12.7428,.2693;1.2845,13.4257,-.1396;1.2888,14.8878,-.3485;2.4989,15.6086,.05;4.9341,12.753,.4474;3.7092,13.4604,.3601;3.6923,14.8945,.2508;4.9196,15.6015,.2658;7.3974,12.7593,.4282;6.1687,13.4684,.4488;6.1609,14.8818,.31;7.3812,15.5597,.1359;9.8693,12.7568,.3045;8.6193,13.4686,.3317;8.5926,14.8656,.1751;9.8211,15.5947,-.1618;12.3002,12.7549,.3766;11.0843,13.4531,.2932;11.1073,14.8605,-.0643;12.3482,15.5853,.053;14.7311,12.773,.24;13.5371,13.4758,.3813;13.5306,14.9107,.2422;14.7821,15.634,.2015;17.2439,12.7611,-.0618;15.955,13.5103,-.0519;16.0014,14.939,.197;17.2278,15.6032,.2541;19.6821,12.7747,.2847;18.4753,13.4873,.2238;18.466,14.8832,.2548;19.6895,15.5985,.2052;-.002,17.0828,-.2179;-1.2337,17.7512,.1783;-1.2148,19.1606,.2455;.0213,19.8643,.1969;2.4735,17.0106,.1254;1.2623,17.7521,.0638;1.2587,19.1335,.2064;2.4913,19.8551,.2495;4.9037,16.9983,.1772;3.6995,17.7183,.2245;3.7026,19.1447,.2442;4.933,19.8554,.1899;7.4042,16.9842,-.2214;6.1161,17.725,-.1561;6.147,19.1571,.0906;7.364,19.8367,.071;9.8545,17.0493,.0032;8.6405,17.7403,.0087;8.6192,19.1336,.0604;9.8503,19.8358,.1409;12.3128,16.9995,-.3065;11.0682,17.7291,-.0341;11.0769,19.1274,.1085;12.3143,19.8442,.1481;14.8043,17.0265,.1343;13.5969,17.7505,-.2159;13.5481,19.1758,.0438;14.761,19.8665,.0373;17.2336,17.0162,.3227;16.0107,17.7303,.2375;16.0124,19.1492,.083;17.2208,19.829,.0587;19.6803,17.0364,.2422;18.4518,17.7404,.3199;18.446,19.149,.2334;19.6742,19.8695,.2115;-.1113,16.4464,-1.538;6.6827,17.3207,-1.4445;13.0239,17.3751,-1.5145;1.4199,14.011,-1.477;10.4602,15.154,-1.3825;16.5849,13.1235,-1.3123;1.2404,9.8942,-1.3797;6.9154,8.9553,-1.5365;13.4777,9.9415,-1.4337;4.1398,8.7871,-1.5182;10.4713,8.7833,-1.508;17.7614,6.7168,-1.3355;-1.8603,2.5861,-1.4492;5.5044,2.5931,-1.4118;14.0592,2.5617,-1.355;1.3045,1.4774,-1.4065;8.6434,1.5374,-1.3721;16.6212,.3544,-1.5062;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="85">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.319213714880e-2" y3="-1.542450458755e-2" z3="6.145231548616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189639053151e0" y3="6.920725328372e-1" z3="-1.055348650135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174040856249e0" y3="2.137929113649e0" z3="-2.586820014658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.607100458804e-2" y3="2.891993037762e0" z3="6.908714930774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507591765682e0" y3="-6.015866258515e-3" z3="1.283456013828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269762707621e0" y3="6.931872603252e-1" z3="-1.879579519566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274426567474e0" y3="2.195993960476e0" z3="-1.120657774251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513232301743e0" y3="2.871739179291e0" z3="2.141535164808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938213489044e0" y3="1.975982840694e-3" z3="1.310834465732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704851638176e0" y3="7.122322805085e-1" z3="8.825870440845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684334886082e0" y3="2.138026688472e0" z3="9.894062052711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902420922448e0" y3="2.886135584284e0" z3="-1.072128493878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.357897282044e0" y3="-2.916968273828e-2" z3="2.466544731703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167721852408e0" y3="6.787477501535e-1" z3="5.637184104148e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.196801142599e0" y3="2.130545760976e0" z3="-2.329376307289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390628089143e0" y3="2.864370168797e0" z3="1.193499979312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871541456612e0" y3="-1.791228398517e-2" z3="1.087770755349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618969602505e0" y3="6.726185283124e-1" z3="-1.954509813387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633574752284e0" y3="2.152353784374e0" z3="-4.926756758441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863268509087e0" y3="2.842763159325e0" z3="2.975072604378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230142705152e1" y3="-1.416328054541e-2" z3="2.597911960849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106233919563e1" y3="6.915566303984e-1" z3="2.246997036779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106359534228e1" y3="2.132992053264e0" z3="2.797935644637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227008861562e1" y3="2.860945495979e0" z3="2.704266450326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472548915519e1" y3="6.220123593726e-3" z3="1.000184819752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352033793950e1" y3="6.859992302140e-1" z3="1.510054673539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348434189488e1" y3="2.135883101481e0" z3="-7.723135234288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475820173106e1" y3="2.898384899303e0" z3="-9.505253897750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725087348217e1" y3="-1.457974068598e-2" z3="-2.494452838931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595521923081e1" y3="7.461022327754e-1" z3="-2.880420966933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599716903458e1" y3="2.165897448374e0" z3="2.722183852620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719346458526e1" y3="2.832524897661e0" z3="1.340647537497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969669951300e1" y3="1.589902330765e-2" z3="8.823538896037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846894954497e1" y3="7.383919064932e-1" z3="2.047126456518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842332448853e1" y3="2.114663173217e0" z3="6.388531999028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964046553676e1" y3="2.873050810912e0" z3="-1.434816130394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282883836387e-2" y3="4.255482663690e0" z3="2.572424988951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233714680663e0" y3="4.968628879814e0" z3="2.585668131486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227454338162e0" y3="6.393994077742e0" z3="3.179723433317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.894804205689e-3" y3="7.098464405589e0" z3="3.509419482933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495721065994e0" y3="4.285628833554e0" z3="3.696325646446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252177222745e0" y3="4.990112856235e0" z3="3.729252249822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238347377197e0" y3="6.387799007441e0" z3="3.923586525545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473344101698e0" y3="7.123388601797e0" z3="3.423191422357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937234277034e0" y3="4.294247917018e0" z3="2.543401693504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719880360634e0" y3="4.992696457429e0" z3="3.850748774221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729143893429e0" y3="6.413926172314e0" z3="3.004026161343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933908843703e0" y3="7.079086853638e0" z3="7.912951320173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387658597673e0" y3="4.237998777019e0" z3="2.661048373472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155550540936e0" y3="4.967140766066e0" z3="2.611379041868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169923916299e0" y3="6.390747152652e0" z3="1.788202513492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394161439864e0" y3="7.059735598455e0" z3="7.307128939451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843804180629e0" y3="4.249829792155e0" z3="4.061239085903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616417303567e0" y3="4.958664712183e0" z3="3.666151077114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615500996907e0" y3="6.366958144964e0" z3="2.487351755564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848687744337e0" y3="7.061492172853e0" z3="1.920043531857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228464550003e1" y3="4.255601825595e0" z3="3.657326994577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106609487073e1" y3="4.967003678058e0" z3="4.387576796494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.104938603272e1" y3="6.384608674274e0" z3="3.548400562240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229225436218e1" y3="7.107230690550e0" z3="3.111355160777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474464111827e1" y3="4.306484393179e0" z3="2.452588470077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352782139620e1" y3="4.981872602918e0" z3="3.557084551786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352130903134e1" y3="6.389686272143e0" z3="4.138115481400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475128787407e1" y3="7.094954645131e0" z3="3.700757219101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721383961726e1" y3="4.268459357691e0" z3="1.863094800555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597564910201e1" y3="4.986892802996e0" z3="2.531827903256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595987872685e1" y3="6.386531326873e0" z3="2.923085915882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716408914380e1" y3="7.114244759713e0" z3="-6.296587569064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966762156385e1" y3="4.286344204664e0" z3="1.818886393496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842595458142e1" y3="4.947809036891e0" z3="1.724813735709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846149489369e1" y3="6.371430642755e0" z3="-1.124414811860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968847491313e1" y3="7.104675853650e0" z3="1.445408474837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.272889116208e-2" y3="8.491199740473e0" z3="2.069636395572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224621931403e0" y3="9.214990821970e0" z3="1.954757595672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228143360972e0" y3="1.064697858192e1" z3="1.950149041797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.483725242367e-2" y3="1.137800701492e1" z3="9.338313831900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458275412146e0" y3="8.487769731126e0" z3="1.735948019080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219960577255e0" y3="9.190291938788e0" z3="-5.347332980389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245131332704e0" y3="1.066798045990e1" z3="-1.569082801272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511427283496e0" y3="1.134971320059e1" z3="1.589121414728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918961498115e0" y3="8.478643095053e0" z3="-3.367744177452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652973890443e0" y3="9.227174803804e0" z3="-2.203172537941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708992687541e0" y3="1.065729391857e1" z3="9.174388577321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933001059679e0" y3="1.133811814549e1" z3="2.819391387745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432721410090e0" y3="8.494350181978e0" z3="-2.231298002627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176830822509e0" y3="9.264443662793e0" z3="-3.308766877892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169828787773e0" y3="1.065910581396e1" z3="1.381463102110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382368542149e0" y3="1.133496502931e1" z3="3.008349233171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852042563513e0" y3="8.472267386896e0" z3="-1.898427626554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646909766393e0" y3="9.241065598569e0" z3="4.564334809339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631832887391e0" y3="1.061171970527e1" z3="2.074035416698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868625560935e0" y3="1.134140739804e1" z3="2.420848556179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231641286400e1" y3="8.459802546876e0" z3="4.162312656286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112060460793e1" y3="9.225379992625e0" z3="-2.837053070756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108605154390e1" y3="1.066288984865e1" z3="4.902437555605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228676533991e1" y3="1.135885768707e1" z3="1.548278782833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477835392490e1" y3="8.491764025424e0" z3="1.131962012870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354807348717e1" y3="9.143267815704e0" z3="-2.223373917217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352905396637e1" y3="1.069896406103e1" z3="-2.098338179070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477328392167e1" y3="1.137312464255e1" z3="6.132078267670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720732434938e1" y3="8.546831524083e0" z3="1.529698256853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597430233020e1" y3="9.224199557363e0" z3="9.391299501059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598228494208e1" y3="1.065225430164e1" z3="5.251458570064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722183610472e1" y3="1.132551997321e1" z3="1.614969908162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966401231712e1" y3="8.504644739884e0" z3="1.715657000963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842517246663e1" y3="9.220508491913e0" z3="1.918850435490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843102689315e1" y3="1.064048691410e1" z3="2.598453296319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967222144400e1" y3="1.135100570373e1" z3="2.704906460504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.931105540424e-3" y3="1.275657733188e1" z3="9.670982193658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200083372924e0" y3="1.349076060712e1" z3="1.921859548712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219830123293e0" y3="1.489306893530e1" z3="5.237374361846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174805387045e-2" y3="1.560473816875e1" z3="-3.671770497147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511382373087e0" y3="1.274278659370e1" z3="2.692505559426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284455921065e0" y3="1.342572246350e1" z3="-1.396121054223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.288833794298e0" y3="1.488778338810e1" z3="-3.485096342146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498885337625e0" y3="1.560856509322e1" z3="4.998876682289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934143422850e0" y3="1.275297092336e1" z3="4.473772163258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709181975624e0" y3="1.346038004577e1" z3="3.601403277368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692269416152e0" y3="1.489448355991e1" z3="2.508159788657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919643106325e0" y3="1.560147077913e1" z3="2.657885648006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397427897380e0" y3="1.275926173307e1" z3="4.281955567719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168748628253e0" y3="1.346840343534e1" z3="4.487547093561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160922631375e0" y3="1.488176205500e1" z3="3.100233878768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381204427380e0" y3="1.555967967375e1" z3="1.359230534981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869264075187e0" y3="1.275676142432e1" z3="3.045149297543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619252712170e0" y3="1.346859989228e1" z3="3.317377188654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592640286910e0" y3="1.486563368160e1" z3="1.750641277379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821093969581e0" y3="1.559474517923e1" z3="-1.618110929374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230018492414e1" y3="1.275493500188e1" z3="3.765558796323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108432928131e1" y3="1.345306520048e1" z3="2.931879492887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110727540964e1" y3="1.486048688520e1" z3="-6.432387195864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234815050075e1" y3="1.558527542427e1" z3="5.302702910783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473113247729e1" y3="1.277304961758e1" z3="2.400039238849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353710435326e1" y3="1.347579460744e1" z3="3.812738020908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353056832432e1" y3="1.491073190235e1" z3="2.421791500562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478209074693e1" y3="1.563403066842e1" z3="2.014517635939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724389554143e1" y3="1.276114158153e1" z3="-6.181832219991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595503611580e1" y3="1.351029315678e1" z3="-5.186181384597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600142888626e1" y3="1.493895252884e1" z3="1.970413955986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722784091523e1" y3="1.560320954088e1" z3="2.541044674801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968208488521e1" y3="1.277469882391e1" z3="2.847296547933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847527271627e1" y3="1.348725862897e1" z3="2.237727447747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846603814607e1" y3="1.488321415284e1" z3="2.548017580154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968954128878e1" y3="1.559854896601e1" z3="2.051593467951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.035373355803e-3" y3="1.708284656838e1" z3="-2.179367895736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233658210778e0" y3="1.775118417114e1" z3="1.783408300720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214782628946e0" y3="1.916057826453e1" z3="2.454673679645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.128993505241e-2" y3="1.986432137689e1" z3="1.969458642013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473505153375e0" y3="1.701063441556e1" z3="1.253565333785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262342475328e0" y3="1.775208373921e1" z3="6.380693106045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258712620769e0" y3="1.913354034127e1" z3="2.064415838374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491315226158e0" y3="1.985512734508e1" z3="2.495065352738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903699463083e0" y3="1.699834545177e1" z3="1.771949709456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699542364002e0" y3="1.771825480175e1" z3="2.245322377672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702562079186e0" y3="1.914466733588e1" z3="2.442386221136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933007301647e0" y3="1.985537829914e1" z3="1.899402626298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404159132496e0" y3="1.698424948618e1" z3="-2.213597824735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116106529464e0" y3="1.772495962692e1" z3="-1.561052144878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146989571675e0" y3="1.915705491451e1" z3="9.058970814957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364019859175e0" y3="1.983667197734e1" z3="7.103692883918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854463346863e0" y3="1.704928638997e1" z3="3.166380341215e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640531584973e0" y3="1.774027654693e1" z3="8.733697361971e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619243280193e0" y3="1.913361853057e1" z3="6.043926738170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850288270376e0" y3="1.983582019616e1" z3="1.408683201174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231279272231e1" y3="1.699953343449e1" z3="-3.065430671184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106820205363e1" y3="1.772905584449e1" z3="-3.412666006911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107690593063e1" y3="1.912742381118e1" z3="1.085406555926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231431009655e1" y3="1.984423556870e1" z3="1.481174935904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480426203882e1" y3="1.702653901443e1" z3="1.342503058808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359687343575e1" y3="1.775053181275e1" z3="-2.158911976736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354808572793e1" y3="1.917576798258e1" z3="4.376516233060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476101480650e1" y3="1.986649512125e1" z3="3.727911973024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723364873183e1" y3="1.701621527793e1" z3="3.226583284483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601069176442e1" y3="1.773026116322e1" z3="2.374574729195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601240973096e1" y3="1.914918734356e1" z3="8.297367075965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722081288894e1" y3="1.982903230391e1" z3="5.870946541249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968034610478e1" y3="1.703644773966e1" z3="2.422154210167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845179783808e1" y3="1.774037120939e1" z3="3.199137419584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844600870279e1" y3="1.914897024090e1" z3="2.334431272260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967420406102e1" y3="1.986951849616e1" z3="2.114508546752e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.113409120186e-1" y3="1.644640579655e1" z3="-1.538020722390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682748142738e0" y3="1.732065886082e1" z3="-1.444511243866e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302388553137e1" y3="1.737506234192e1" z3="-1.514512763504e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419936307191e0" y3="1.401097974485e1" z3="-1.477013789521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046015815927e1" y3="1.515401315601e1" z3="-1.382532143557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658494933904e1" y3="1.312348415230e1" z3="-1.312332431879e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.240369009486e0" y3="9.894249161760e0" z3="-1.379663867904e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.915403771065e0" y3="8.955303692277e0" z3="-1.536474049664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.347773977842e1" y3="9.941523936550e0" z3="-1.433709057945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.139817993330e0" y3="8.787090775891e0" z3="-1.518179122815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047131638663e1" y3="8.783261412329e0" z3="-1.507974223676e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776144019196e1" y3="6.716794196898e0" z3="-1.335516006908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860298996034e0" y3="2.586129890164e0" z3="-1.449172523532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504432813337e0" y3="2.593101443088e0" z3="-1.411792609792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405918307643e1" y3="2.561679657032e0" z3="-1.355031963624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304539678460e0" y3="1.477381129628e0" z3="-1.406492878748e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.643378747962e0" y3="1.537448492626e0" z3="-1.372149932920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662121183495e1" y3="3.544235764981e-1" z3="-1.506183088218e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.0154,.0615;-1.1896,.6921,-.0106;-1.174,2.1379,-.2587;.0261,2.892,.0691;2.5076,-.006,.1283;1.2698,.6932,-.188;1.2744,2.196,-.1121;2.5132,2.8717,.2142;4.9382,.002,.1311;3.7049,.7122,.0883;3.6843,2.138,.0989;4.9024,2.8861,-.1072;7.3579,-.0292,.0247;6.1677,.6787,.0056;6.1968,2.1305,-.2329;7.3906,2.8644,.1193;9.8715,-.0179,.1088;8.619,.6726,-.1955;8.6336,2.1524,-.0493;9.8633,2.8428,.2975;12.3014,-.0142,.2598;11.0623,.6916,.2247;11.0636,2.133,.2798;12.2701,2.8609,.2704;14.7255,.0062,.01;13.5203,.686,.151;13.4843,2.1359,-.0772;14.7582,2.8984,-.0951;17.2509,-.0146,-.2494;15.9552,.7461,-.288;15.9972,2.1659,.0272;17.1935,2.8325,.1341;19.6967,.0159,.0882;18.4689,.7384,.0205;18.4233,2.1147,.0639;19.6405,2.8731,-.1435;.0128,4.2555,.2572;-1.2337,4.9686,.2586;-1.2275,6.394,.318;-.0029,7.0985,.3509;2.4957,4.2856,.3696;1.2522,4.9901,.3729;1.2383,6.3878,.3924;2.4733,7.1234,.3423;4.9372,4.2942,.2543;3.7199,4.9927,.3851;3.7291,6.4139,.3004;4.9339,7.0791,.0791;7.3877,4.238,.2661;6.1556,4.9671,.2611;6.1699,6.3907,.1788;7.3942,7.0597,.0731;9.8438,4.2498,.4061;8.6164,4.9587,.3666;8.6155,6.367,.2487;9.8487,7.0615,.192;12.2846,4.2556,.3657;11.0661,4.967,.4388;11.0494,6.3846,.3548;12.2923,7.1072,.3111;14.7446,4.3065,.2453;13.5278,4.9819,.3557;13.5213,6.3897,.4138;14.7513,7.095,.3701;17.2138,4.2685,.1863;15.9756,4.9869,.2532;15.9599,6.3865,.2923;17.1641,7.1142,-.063;19.6676,4.2863,.1819;18.426,4.9478,.1725;18.4615,6.3714,-.1124;19.6885,7.1047,.1445;-.0227,8.4912,.207;-1.2246,9.215,.1955;-1.2281,10.647,.195;-.0148,11.378,.0934;2.4583,8.4878,.1736;1.22,9.1903,-.0535;1.2451,10.668,-.1569;2.5114,11.3497,.1589;4.919,8.4786,-.3368;3.653,9.2272,-.2203;3.709,10.6573,.0917;4.933,11.3381,.2819;7.4327,8.4944,-.2231;6.1768,9.2644,-.3309;6.1698,10.6591,.1381;7.3824,11.335,.3008;9.852,8.4723,-.1898;8.6469,9.2411,.0456;8.6318,10.6117,.2074;9.8686,11.3414,.2421;12.3164,8.4598,.0416;11.1206,9.2254,-.2837;11.0861,10.6629,.049;12.2868,11.3589,.1548;14.7784,8.4918,.1132;13.5481,9.1433,-.2223;13.5291,10.699,-.2098;14.7733,11.3731,.0613;17.2073,8.5468,.153;15.9743,9.2242,.0939;15.9823,10.6523,.0525;17.2218,11.3255,.1615;19.664,8.5046,.1716;18.4252,9.2205,.1919;18.431,10.6405,.2598;19.6722,11.351,.2705;.0059,12.7566,.0967;-1.2001,13.4908,.1922;-1.2198,14.8931,.0524;-.0117,15.6047,-.3672;2.5114,12.7428,.2693;1.2845,13.4257,-.1396;1.2888,14.8878,-.3485;2.4989,15.6086,.05;4.9341,12.753,.4474;3.7092,13.4604,.3601;3.6923,14.8945,.2508;4.9196,15.6015,.2658;7.3974,12.7593,.4282;6.1687,13.4684,.4488;6.1609,14.8818,.31;7.3812,15.5597,.1359;9.8693,12.7568,.3045;8.6193,13.4686,.3317;8.5926,14.8656,.1751;9.8211,15.5947,-.1618;12.3002,12.7549,.3766;11.0843,13.4531,.2932;11.1073,14.8605,-.0643;12.3482,15.5853,.053;14.7311,12.773,.24;13.5371,13.4758,.3813;13.5306,14.9107,.2422;14.7821,15.634,.2015;17.2439,12.7611,-.0618;15.955,13.5103,-.0519;16.0014,14.939,.197;17.2278,15.6032,.2541;19.6821,12.7747,.2847;18.4753,13.4873,.2238;18.466,14.8832,.2548;19.6895,15.5985,.2052;-.002,17.0828,-.2179;-1.2337,17.7512,.1783;-1.2148,19.1606,.2455;.0213,19.8643,.1969;2.4735,17.0106,.1254;1.2623,17.7521,.0638;1.2587,19.1335,.2064;2.4913,19.8551,.2495;4.9037,16.9983,.1772;3.6995,17.7183,.2245;3.7026,19.1447,.2442;4.933,19.8554,.1899;7.4042,16.9842,-.2214;6.1161,17.725,-.1561;6.147,19.1571,.0906;7.364,19.8367,.071;9.8545,17.0493,.0032;8.6405,17.7403,.0087;8.6192,19.1336,.0604;9.8503,19.8358,.1409;12.3128,16.9995,-.3065;11.0682,17.7291,-.0341;11.0769,19.1274,.1085;12.3143,19.8442,.1481;14.8043,17.0265,.1343;13.5969,17.7505,-.2159;13.5481,19.1758,.0438;14.761,19.8665,.0373;17.2336,17.0162,.3227;16.0107,17.7303,.2375;16.0124,19.1492,.083;17.2208,19.829,.0587;19.6803,17.0364,.2422;18.4518,17.7404,.3199;18.446,19.149,.2334;19.6742,19.8695,.2115;-.1113,16.4464,-1.538;6.6827,17.3207,-1.4445;13.0239,17.3751,-1.5145;1.4199,14.011,-1.477;10.4602,15.154,-1.3825;16.5849,13.1235,-1.3123;1.2404,9.8942,-1.3797;6.9154,8.9553,-1.5365;13.4777,9.9415,-1.4337;4.1398,8.7871,-1.5182;10.4713,8.7833,-1.508;17.7614,6.7168,-1.3355;-1.8603,2.5861,-1.4492;5.5044,2.5931,-1.4118;14.0592,2.5617,-1.355;1.3045,1.4774,-1.4065;8.6434,1.5374,-1.3721;16.6212,.3544,-1.5062;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4983275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6286815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9662545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.7337186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5118596</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1741625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2031514</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6269932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0542908</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1280918</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6705336</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0330013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1894912</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7327585</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0473176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1739271</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8492305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1652607</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9032194</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0257904</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1620133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9818435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0236164</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1608323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0692170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0219935</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1610120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1080055</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0216574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1613192</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1336721</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0216705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1612521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1418674</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0215688</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1612662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1496806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0214362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1609854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1591123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0213726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1609549</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1593486</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0214065</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.160019</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">6.278324403607e-2 -1.049720062828e-1 -5.997926693796e-2 -1.439904328945e-1 -4.440004340618e-2 2.193094304821e-2 6.440060708989e-2 -9.926689172320e-2 -2.522005588802e-2 7.357278839975e-2 2.653033644689e-2 -4.549069971311e-2 -8.911292903193e-2 -8.873767249087e-2 -1.209070538459e-1 -1.082209954752e-2 -1.471792982378e-1 1.078204319945e-1 7.104393651711e-2 -1.495835251153e-1 -7.068072502457e-2 -4.913974945418e-2 3.315331032550e-2 -1.485772334728e-2 1.549210892340e-1 6.800570290099e-2 -8.754616450666e-2 -1.051875803126e-1 1.275168666165e-1 8.216463495021e-2 -1.166588049336e-1 5.460735062820e-2 5.588044757397e-2 3.539902384641e-2 -1.217337750291e-2 -6.458853657153e-2 9.598116046236e-2 5.004425080858e-2 -7.167375751793e-2 -1.170267608876e-1 1.284464241626e-1 -9.788540059179e-2 -1.118900349822e-1 -8.190975761211e-2 3.764640487539e-2 7.739764763393e-2 1.482577482747e-2 1.622809494941e-1 -3.493518727900e-2 2.709361890075e-2 
-5.289840345691e-2 1.684213372017e-1 -2.817264179758e-2 3.896780992968e-2 -2.502964833494e-2 9.547750923957e-1 1.644084350511e-1 -6.667920586417e-2 6.160279680983e-2 8.605075038108e-2 8.343086058054e-2 -8.445687194335e-2 -1.432129932887e-1 -8.817883149211e-2 8.038584193713e-2 -8.466466753983e-2 3.040069182432e-3 8.498493112600e-2 4.535464154312e-2 -7.130855694279e-2 -1.068853561774e-1 3.153891859553e-2 2.425516443144e-3 1.339574084035e-1 -6.582923197218e-3 6.394324670571e-2 1.135478211967e-2 -1.355426494969e-1 7.165323895905e-2 -1.496500360682e-2 -7.939953281908e-3 -1.307793255645e-1 -1.829968153117e-1 2.563042380298e-2 6.226659315794e-2 -3.414008848720e-2 6.559112816385e-2 -2.749213528869e-1 3.431861764765e-2 9.852469741993e-2 1.116298334527e-1 -9.503019834509e-2 -7.572731484910e-2 -1.256883257424e-1 4.828914238904e-2 1.296228519682e-3 5.677990041078e-3 1.160190089009e-2 -6.409654690444e-3 1.153262845415e-2 9.259809710778e-3 -8.144627695211e-2 7.002810834410e-3 -2.082921785544e-1 -3.377846785673e-2 
1.058612549324e-1 -8.387897145360e-2 -8.115180857929e-2 1.291471055916e-2 7.851157100035e-2 3.577111558895e-2 9.460929037254e-3 -2.138067349140e-2 1.080375595139e-1 -1.066553521448e-1 9.524112240518e-3 -6.989951252558e-2 1.029543999848e-1 7.484479346221e-2 2.362130459652e-3 -2.252015625292e-2 -7.342560085817e-2 -7.111107289478e-2 7.142749144529e-2 -1.827314851408e-2 2.920454228594e-2 9.200664985759e-2 -1.270753559828e-1 1.387303684228e-1 8.933119128913e-2 -1.341442972147e-1 -1.761481577336e-1 -1.040148359280e-2 -1.422039880134e-2 -7.050970893259e-2 -8.149700218569e-2 1.477673441947e-2 1.264333926895e-2 4.822173072359e-2 -2.755249881164e-2 1.557630174706e-1 -3.848965587319e-2 1.209214195052e-2 1.972111363849e-2 -2.807964187441e-2 6.428724869377e-2 5.019867392220e-2 -1.177864395313e-1 6.090918766481e-2 8.303343869064e-2 2.199067266793e-2 -5.853466743746e-2 -7.630253712215e-2 -1.984095446413e-2 1.859504370879e-1 -1.173718152936e-1 -5.156621224113e-4 -8.367126176651e-3 1.076961560137e-1 2.968722313213e-2 
-1.229431888381e-2 -5.377961719013e-2 -1.028602101453e-1 -1.458893025450e-1 2.550504174896e-2 3.752021183044e-2 -2.531603212388e-2 -1.752036607762e-1 4.614959968826e-2 -3.714431970461e-2 3.164411849699e-2 -5.297364052603e-2 -6.606701226296e-2 1.266381927592e-1 7.211646570165e-2 9.438854795731e-3 1.204977409111e-2 -1.609262472557e-2 1.491609308122e-1 8.173236927796e-2 1.545077993694e-1 -4.424886880235e-2 7.597579338375e-3 -4.267694943762e-2 9.026442606796e-2 1.003240980304e-1 1.530025067979e-1 5.413105124000e-2 1.059185973269e-2 -1.632894883147e-2 3.482672696910e-2 -1.309369892392e-1 9.170966098279e-4 3.566133368642e-2 -4.056005818785e-2 -1.292754541920e-2 1.163371131566e-2 7.281911439889e-2 1.113805182867e-1 1.904660138046e-2 -4.163828409200e-2 -6.099312104093e-2 7.131919669302e-2 -1.241186951054e-1 2.595249070268e-2 -1.674185007099e-1 -4.891250827271e-2 6.798381427361e-3 -3.105800730498e-2 6.713737697545e-3 -3.224263295065e-2 -5.180424256058e-3 7.708855140373e-2 2.300416352550e-3 -4.830793407423e-2 
1.504698234874e-1 -9.989288996345e-2 1.589232893072e-1 1.160021066989e-1 -6.547470202153e-2 -1.097411729807e-1 5.158304246144e-3 9.679742315237e-2 1.482423072951e-1 -2.558494811676e-2 7.141875698910e-2 -1.227431591474e-1 1.276021196835e-1 7.204620000379e-2 1.309938978912e-1 -6.568054223963e-2 -1.041127158250e-1 -1.477672833906e-1 -1.890499175577e-1 -1.191000934175e-1 -4.253824373444e-3 7.260062288171e-2 -1.696248919248e-1 2.489550401137e-1 -9.642858333057e-2 1.238603219472e-2 4.526579419471e-2 7.376510932629e-2 -5.668078507670e-2 -8.022625263977e-2 2.223954098183e-1 7.108943766700e-2 4.486150097806e-3 1.196357465176e-1 -2.370608282721e-2 1.053176061911e-1 -3.926934610170e-2 -2.660241416167e-2 4.848589652191e-2 1.009756069958e-2 -7.073416105542e-2 3.072063108408e-2 8.189868455184e-3 1.990553104515e-1 -3.451628039019e-2 -9.461309734316e-2 -6.775365280351e-2 -2.604850267247e-1 -5.187044844683e-2 -6.517355637486e-2 1.560323974352e-1 -1.052260333105e-1 -1.934107723709e-1 1.003518227538e-1 1.736067879140e-1 
-8.485706046959e-2 -6.232274554153e-2 -1.039978599893e-1 8.484970059876e-2 -1.230658847387e-1 -1.025894436142e-1 -1.493257969906e-2 1.025194732951e-1 -5.884323304638e-3 -9.277777188597e-2 -1.012247288182e-1 6.592722737959e-2 5.328265801876e-2 -1.921370067487e-2 -8.529070629428e-2 1.856799473123e-2 1.864797711156e-1 6.665082546492e-2 1.237309487888e-1 1.006603434006e-1 -5.326016257201e-2 -5.267666516734e-3 -2.446535769091e-2 -3.502527472074e-2 -9.147249030020e-2 3.781800273562e-3 -2.206309091077e-2 -3.347565227254e-2 1.266664719170e-1 2.364605009185e-2 -1.406620966479e-3 4.117814187431e-2 -9.456768637854e-2 1.218472004001e-1 6.841967158792e-2 1.203515097942e-1 9.290153122284e-2 1.460427700135e-1 9.333503102366e-2 -1.413429013374e-1 -1.073731193203e-1 -5.179924395748e-2 6.275720932100e-3 1.824162781558e-1 1.108639998603e-1 -1.591606709984e-2 -1.324415678321e-1 9.302114817002e-2 -7.228117354641e-2 8.791943531663e-2 -3.277670405040e-2 8.503291802816e-2 5.134497459462e-2 -1.155242870956e-2 -6.109484601984e-2 
-1.572601601005e-1 -4.854485701013e-2 -1.308559807605e-1 -2.806335008855e-2 1.086291448162e-2 1.889960700631e-2 -8.224407017868e-2 -4.759943765917e-2 5.696637446964e-2 -5.220242477357e-2 9.723762746091e-2 -7.982805303234e-2 1.498985595250e-1 -1.756599861507e-1 -2.281630300081e-1 2.249457231409e-2 1.953332642106e-2 -1.031248391708e-2 7.642415736659e-2 4.175113564004e-1 -9.157906911247e-2 -7.009258218564e-2 -1.202642806811e-1 1.800809927861e-2 2.766889617196e-2 -1.004020390432e-1 -7.981992827945e-2 9.065922774616e-2 -2.615415996161e-2 -1.609685318924e-3 2.219337394137e-2 1.039257962953e-1 4.845148407963e-2 -6.376142148064e-2 -1.787857117954e-3 -7.196227899254e-2 -2.687013193067e-2 -7.872357853484e-2 -7.900796046610e-2 8.941661425853e-3 -5.154942627150e-2 8.993223950272e-2 4.312246264119e-2 6.072721825911e-2 4.348115509039e-2 -4.458614410353e-2 9.709113708704e-2 -1.583545760288e-1 -1.636872614749e-1 5.038796592101e-2 -4.747711868746e-2 6.997943904298e-2 1.565311538270e-2 -1.230513344815e-1 -1.937101966229e-2 
5.068565238096e-2 4.763295631877e-2 -2.214791117215e-2 -1.468949686693e-1 1.031314654546e-1 7.687562946939e-2 -4.181158601923e-2 -1.447757776478e-1 -3.308013408565e-1 3.755949823470e-2 -1.587160619614e-1 -7.467891287477e-2 -9.975901067120e-2 1.723145620229e-1 5.376400836523e-2 2.273260673371e-4 -1.066709324393e-2 7.568448091435e-2 -6.139838788168e-2 2.666363757797e-2 1.029370587459e-2 -3.976849229707e-1 2.104532208671e-2 -2.838082884954e-2 -6.065262336969e-2 -7.670786898244e-3 -1.928931516324e-1 2.218378437875e-1 2.047633105046e-1 -8.468023362802e-2 -3.825754306462e-2 7.492236198673e-2 -2.137804919389e-1 3.827262392793e-2 -1.368977784358e-1 -2.388899285194e-2 1.387293390578e-1 -7.806744090914e-2 1.927630678617e-1 1.588151833480e-1 1.462193134531e-1 4.536300113609e-3 -3.591407793206e-3 -5.239330835883e-2 5.768780996451e-2 -1.073182802030e-1 2.507721414178e-2 2.793986998091e-2 -5.044644904142e-2 7.916054944924e-2 8.090224011178e-2 -1.085750945639e-1 8.520764003608e-2 -9.489487421583e-2 1.571885577282e-1 
3.015494950002e-2 4.460283820315e-2 -4.524141763771e-2 -8.813043217104e-3 9.467743597160e-2 4.763256075583e-2 -7.405972994652e-2 -1.115388011163e-1 -2.649541469282e-3 2.038102359129e-2 1.908415141823e-1 7.676142243600e-2 6.899573558076e-2 1.388514256160e-1 -3.362112668498e-2 -8.523149623565e-2 5.889082842451e-2 -1.312664575995e-1 6.830157959778e-2 3.729712434346e-2 -1.152346160193e-2 -1.484838074784e-1 2.163294081444e-2 -3.423124065551e-2 3.843963600371e-2 9.753766947265e-3 1.748063591065e-1 1.136251967393e-1 -1.156221953196e-1 -1.681722417335e-2 -2.991948984717e-2 1.404117896073e-1 2.343773072750e-2 -7.554406979809e-2 -1.478413383998e-1 7.712430154386e-2 -1.795283524356e-2 6.156270552045e-3 1.028605020326e-1 6.530248905089e-2 3.230317997361e-3 -3.074655190223e-2 1.580590315098e-1 1.643478096439e-2 6.915884810727e-2 -8.668740988677e-2 -8.745202117961e-2 2.055990354091e-2 -1.104357197878e-1 -8.216932018625e-2 -8.133078551597e-2 7.644564648379e-2 4.925312223902e-3 6.253973337352e-3 6.760228352435e-3 
-9.528137952674e-2 -5.685771036480e-2 -5.410214758835e-2 -1.059570416015e-1 1.892206190822e-1 -5.714289092934e-2 3.261408045969e-3 2.008931191031e-2 1.301451387222e-1 4.811762022172e-3 -5.117276489929e-2 1.142668895919e-2 7.923357406728e-2 3.298785343016e-2 -2.350881805587e-2 4.866244342852e-2 6.516341796451e-2 -2.415559079619e-1 -6.523119036196e-2 -1.098352173576e-1 -8.312694174855e-2 1.477148049370e-1 2.445496779286e-2 5.880228394378e-2 1.051143684377e-1 1.200653697947e-1 -1.397303124115e-1 3.210013291307e-1 -8.735454663333e-2 1.256321063520e-1 1.556411259281e-2 -1.642256358790e-1 -9.114746278652e-2 1.986058606307e-2 6.066544317396e-2 -9.351679715569e-2 1.252665197424e-1 2.572569819722e-2 2.354833630636e-1 -9.329817186434e-2 4.586881627211e-3 7.690468525582e-2 -1.355467088733e-1 7.001414071873e-2 1.312642883175e-1 6.962713475584e-2 2.893502376678e-2 2.228957733549e-2 9.338141955758e-2 1.650512158099e-2 -8.164130648571e-2 -1.822552002620e-2 -4.627586928523e-2 2.378064857248e-1 7.693710665333e-3 
8.447810243714e-2 -9.975589082781e-2 -5.776081665519e-2 1.258038840337e-2 6.451616499743e-2 -7.683936197673e-2 -4.013527876425e-1 1.119177548606e-1 -3.922347052645e-1 -1.810181907353e-2 2.229118600712e-2 2.233468578333e-1 9.023800389945e-4 1.009130814817e-1 -9.846551791394e-2 6.930862978347e-2 -1.036670733293e-1 -1.165534885395e-1 -4.158051671080e-3 3.029488043619e-1 -6.015662147716e-2 1.260852811974e-1 8.517784751001e-2 7.821155408192e-2 -2.265728987979e-1 -1.550288425597e-1 7.136420069947e-2 3.026807627662e-1 6.666524069639e-2 -2.954572261729e-2 -3.449045709054e-2 2.047215030296e-3 -5.711809946281e-3 -4.598874053067e-2 1.721281744768e-2 -1.292206378420e-2 -5.109623062904e-3 -2.842719501350e-2 -3.472918803422e-2 3.960820809842e-2 -2.878868573879e-2 1.598572114392e-2 1.622555408496e-1 2.981020939513e-1 -6.073264056997e-1 -2.768015596510e-1 1.292054029998e-2 -1.204248637779e-1 -1.832965568456e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.768264678366e-2 9.407545043248e-2 8.122317399335e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.547750923957e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.107543895113e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.547750923957e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018585715685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949309024398e-1 5.090461555552e-1 4.619869078738e-1 7.605051812840e-1 4.570098362994e-1 5.032617272209e-1 1.800792478265e-1 4.880318130458e-1 4.903649708172e-2 3.305286687410e-2 4.904122656069e-3 3.068472039363e-2 4.605573713407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018111714688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988330530148e-1 5.061960305937e-1 4.645563816096e-1 7.597278278339e-1 4.562133726266e-1 4.770124414048e-1 1.829180855692e-1 5.106323712428e-1 4.589168715492e-2 2.668991157000e-2 5.101977202204e-3 3.526007925995e-2 4.907849560590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991090638172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863945687806e-1 5.874204302472e-1 3.902124143442e-1 5.890026466155e-1 3.932624774287e-1 5.406617151008e-1 3.012156761306e-1 5.130824136220e-1 5.081641792273e-2 6.325514459045e-2 5.928072694872e-2 5.985140156201e-2 5.663460487853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034716566723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.111861263134e-1 5.008091879667e-1 4.624296305252e-1 7.651202152295e-1 4.839842501555e-1 5.038149950855e-1 1.847934173242e-1 4.625178284560e-1 4.908229508513e-2 3.028417982596e-2 9.566976379370e-3 2.580938751093e-2 4.531807686614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015278058697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950032093497e-1 5.094954325472e-1 4.534737779943e-1 7.636809840609e-1 4.646211300056e-1 5.034051235993e-1 1.817052495130e-1 4.834996193346e-1 4.761443998500e-2 3.173907128690e-2 5.462554286178e-3 2.876533728691e-2 4.681212944777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993786240097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959460527787e-1 5.832278803355e-1 3.962717950690e-1 5.878538779922e-1 4.008488169630e-1 4.984070358853e-1 2.945928606464e-1 5.511549019776e-1 5.665559741197e-2 5.737782881730e-2 6.030423859116e-2 6.208494086843e-2 4.906041276040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974378664562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949027941287e-1 5.862900344471e-1 3.983798720360e-1 5.766093592904e-1 3.850601328201e-1 5.052843762184e-1 2.854960711155e-1 5.639147262834e-1 5.263981199036e-2 4.958343538347e-2 6.402405005658e-2 6.291843911250e-2 4.927556167905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019310442155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908207680926e-1 5.105928737125e-1 4.575036509352e-1 7.657153191822e-1 4.644626834502e-1 4.980473402074e-1 1.855340562624e-1 4.827719431705e-1 4.761019458516e-2 3.267127332985e-2 6.203255479833e-3 3.017599206809e-2 4.720109167944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989026918915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752887297672e-1 5.203048029832e-1 4.490401003023e-1 7.543308824377e-1 4.348568068022e-1 5.035308116088e-1 1.779285788596e-1 5.106103363012e-1 4.777232977667e-2 3.197644281668e-2 2.640775828037e-3 3.390404964557e-2 4.684227178618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996357034277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733886403355e-1 5.218805319211e-1 4.416294611054e-1 7.481291192069e-1 4.491480666156e-1 5.052526114860e-1 1.820274858330e-1 5.067018408941e-1 4.647453408108e-2 3.508873729940e-2 3.198424488564e-3 3.464990721236e-2 4.878767379833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007324476987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937666604985e-1 5.110005593274e-1 4.295623026248e-1 7.462899222449e-1 4.730803549910e-1 5.148542814985e-1 1.877779118142e-1 4.855909745930e-1 4.635697330447e-2 3.480357281265e-2 6.462578251014e-3 2.873751801829e-2 4.904086700841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972313033543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919446132072e-1 5.859460363236e-1 3.960665743303e-1 5.736087911325e-1 3.831783719433e-1 5.469760372008e-1 2.922123253880e-1 5.247257328517e-1 4.949521285928e-2 5.797107349709e-2 6.702257979555e-2 5.192891106146e-2 5.123677395250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021716470352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937239043969e-1 5.088106252987e-1 4.581897272967e-1 7.665339996910e-1 4.520252688254e-1 5.058088768684e-1 1.803352366075e-1 4.933309493308e-1 4.891721186951e-2 3.311634912599e-2 3.853075344243e-3 3.006572559916e-2 4.700552009800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019913849703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985228626223e-1 5.068344608798e-1 4.654233236287e-1 7.569455915802e-1 4.602125722758e-1 4.767278411699e-1 1.829671554927e-1 5.099636156367e-1 4.525382734795e-2 2.712851400947e-2 4.877680081473e-3 3.593265764264e-2 4.912374733535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993186704493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909446290871e-1 5.841395947041e-1 3.885123643161e-1 5.892072024937e-1 3.949596490526e-1 5.400959616985e-1 3.036152451269e-1 5.109736106771e-1 5.080897730343e-2 6.282708714366e-2 5.940967095576e-2 6.024699666053e-2 5.744571527367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035639643169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116663667028e-1 5.024628573364e-1 4.617872542315e-1 7.653745224216e-1 4.863398128083e-1 5.023710282891e-1 1.856231136142e-1 4.603758626814e-1 4.841055328244e-2 3.063921156796e-2 9.697219223577e-3 2.471073729123e-2 4.618110371819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014369603235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951518802573e-1 5.088312799723e-1 4.575491632233e-1 7.610064113437e-1 4.599011406809e-1 5.034331944666e-1 1.818111676955e-1 4.847238849706e-1 4.768824805024e-2 3.321904641388e-2 5.268064385557e-3 2.901120501219e-2 4.677491676269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986861606307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911122053334e-1 5.854823326636e-1 3.883391439900e-1 5.941595782649e-1 4.006488828687e-1 5.029988586198e-1 2.921043068535e-1 5.510788399020e-1 5.779709229945e-2 5.980744540196e-2 5.403043325211e-2 5.927569620831e-2 5.002679064950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985100280162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878035577699e-1 5.914532891016e-1 3.934600757015e-1 5.755482495655e-1 3.808363148932e-1 5.182540867498e-1 2.866768398630e-1 5.653440372616e-1 5.243673099563e-2 4.746941767430e-2 7.149389252407e-2 6.623232342728e-2 4.809146463441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010547699170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913736653867e-1 5.106070840630e-1 4.572613156652e-1 7.579500504059e-1 4.573652629103e-1 5.014252068744e-1 1.874260980899e-1 4.866818784066e-1 4.795267479883e-2 3.092672619698e-2 6.180454075448e-3 2.876871054695e-2 4.662857175017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998521445692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777242070380e-1 5.192328242882e-1 4.528985010513e-1 7.621609977138e-1 4.447914189481e-1 5.023245982646e-1 1.732041352025e-1 5.024782900025e-1 4.807347235613e-2 3.219600033696e-2 1.960991117537e-3 3.467635230944e-2 4.679965706311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999597468113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811904101927e-1 5.169853725692e-1 4.452842526400e-1 7.583665846682e-1 4.499227669552e-1 4.994081913525e-1 1.770597492484e-1 5.064406929233e-1 4.568928429771e-2 3.329495035109e-2 2.646400726768e-3 3.467715816280e-2 4.863165402559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994160593661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766845996911e-1 5.197906559995e-1 4.356955193760e-1 7.493561565869e-1 4.495064876429e-1 5.079797800660e-1 1.790609207872e-1 5.085323971856e-1 4.574518973848e-2 3.394946964278e-2 2.401964657279e-3 3.574441959403e-2 4.971303269311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014464788649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936482924207e-1 5.093808519186e-1 4.423420492412e-1 7.614747482441e-1 4.740770052803e-1 5.119278375774e-1 1.830552133565e-1 4.778856056316e-1 4.753794595045e-2 3.253632636298e-2 6.232677110148e-3 2.735609137185e-2 4.701014418269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011939760790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002903805475e-1 5.069397805216e-1 4.483413230603e-1 7.478854928457e-1 4.705291811238e-1 5.034008154699e-1 1.870991970106e-1 4.852448579140e-1 4.725414783511e-2 3.426995940242e-2 6.048197002300e-3 2.722992679162e-2 4.740650126532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024708765122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987255878730e-1 5.059899197290e-1 4.724005259210e-1 7.738546937366e-1 4.567448824454e-1 4.715459961743e-1 1.772890268424e-1 5.064633214643e-1 4.613065761878e-2 2.629792654540e-2 4.940640167437e-3 3.524908000930e-2 4.907650659550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985405642790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934826950219e-1 5.868885894808e-1 3.891456803239e-1 5.742701587908e-1 4.122495834624e-1 5.437021770779e-1 2.923573409095e-1 5.121803381769e-1 4.850212576070e-2 6.171672243932e-2 6.382445275634e-2 5.384979264662e-2 5.323598594295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976382739705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854172782258e-1 5.912894196704e-1 3.898225283503e-1 5.821006580830e-1 3.794799675327e-1 5.501701515223e-1 2.865513672561e-1 5.295476083087e-1 5.141252074566e-2 5.763834996892e-2 5.948127393519e-2 6.088531367410e-2 5.258630243192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980736160875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957622502182e-1 5.820744619073e-1 3.868286166422e-1 5.875620165800e-1 3.999194725300e-1 5.447664801409e-1 2.918531053115e-1 5.137120886159e-1 4.942549204055e-2 5.947393330013e-2 6.353143627596e-2 5.295847677407e-2 5.286833053834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993330517905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946183541714e-1 5.820901578651e-1 3.985512839558e-1 5.839964761463e-1 3.950539911268e-1 5.360329376770e-1 3.027401235147e-1 5.125571820150e-1 5.144075119134e-2 6.268178217411e-2 6.233942838131e-2 5.750171059261e-2 5.372633909337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036046199309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123815746140e-1 5.008693121245e-1 4.710700401507e-1 7.749240031042e-1 4.694187896185e-1 4.726352048409e-1 1.756167822715e-1 4.989985705476e-1 4.663008607029e-2 2.641296106962e-2 7.778113566630e-3 3.069393447314e-2 4.861682685749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998347243556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731055584810e-1 5.196275038469e-1 4.440569333041e-1 7.504061388609e-1 4.449955233094e-1 5.005396450583e-1 1.852719006807e-1 5.103107680657e-1 4.674615430850e-2 3.476333535575e-2 2.178251321212e-3 3.786110711252e-2 4.848442385135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995325234321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787992850346e-1 5.176775321280e-1 4.499002908540e-1 7.544804293458e-1 4.367226794463e-1 5.010639826319e-1 1.789035974384e-1 5.113609296805e-1 4.733841728911e-2 3.360217389329e-2 2.721961275208e-3 3.547196853599e-2 4.728198676767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013079224297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909756235329e-1 5.115307116464e-1 4.427421931896e-1 7.526717017772e-1 4.730679360570e-1 5.144576789883e-1 1.864267178418e-1 4.771384108606e-1 4.948093156866e-2 3.515921812394e-2 5.796966492431e-3 2.786100785926e-2 4.577012635918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011116849487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900344057094e-1 5.116061878727e-1 4.437160652200e-1 7.572926161653e-1 4.644959028275e-1 5.149346187667e-1 1.844858652867e-1 4.814210585457e-1 4.981346844254e-2 3.394817625719e-2 5.454706133973e-3 2.821985360623e-2 4.569392465279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971990055798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903269385129e-1 5.886694942063e-1 3.847373967941e-1 5.734941774982e-1 3.874604165747e-1 5.525825972607e-1 2.897263095462e-1 5.277154321715e-1 5.028555660349e-2 5.857654712795e-2 6.602104201683e-2 5.160420374810e-2 5.078994373646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997078593522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800419407176e-1 5.165616700475e-1 4.550135475719e-1 7.522258165249e-1 4.449994897497e-1 5.020465817978e-1 1.839516847981e-1 4.964899300938e-1 4.887118738243e-2 3.616952809113e-2 3.356775390657e-3 3.226434991722e-2 4.508609143967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997504224819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774084781282e-1 5.181592437081e-1 4.433815906219e-1 7.611815503302e-1 4.459474877102e-1 5.027934637793e-1 1.771522646815e-1 5.070730571135e-1 4.702506346718e-2 3.316720224250e-2 2.553276659421e-3 3.423979835811e-2 4.742174801902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999470525640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749331148249e-1 5.199758208315e-1 4.412433727893e-1 7.555264578666e-1 4.519794560661e-1 5.074257516486e-1 1.785464263962e-1 5.039687850701e-1 4.679792946515e-2 3.516050030999e-2 2.377307824206e-3 3.368495906475e-2 4.785064348273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996906416991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776062634642e-1 5.185127821898e-1 4.506216363044e-1 7.582127550176e-1 4.373437309205e-1 5.034375669119e-1 1.765382346637e-1 5.095742303783e-1 4.777861348985e-2 3.533316657735e-2 2.100122270774e-3 3.312319527366e-2 4.672411952854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001768399298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842346229831e-1 5.143655431216e-1 4.509944720186e-1 7.713281805569e-1 4.486414168834e-1 4.941873763679e-1 1.700238289686e-1 5.035188846745e-1 4.619322118593e-2 3.511770712413e-2 2.078266497557e-3 3.334234805619e-2 4.774253085918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998201831434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858945828381e-1 5.144020784073e-1 4.495735615686e-1 7.669191230357e-1 4.498258864966e-1 5.068503570322e-1 1.663019257838e-1 4.946913111891e-1 4.849253563517e-2 3.571564208048e-2 1.959392043497e-3 3.231383301102e-2 4.526160231203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999489191362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841094307524e-1 5.147446687294e-1 4.445290799960e-1 7.684745065750e-1 4.500295245135e-1 5.092913686670e-1 1.685000327710e-1 4.960518376513e-1 4.868495636259e-2 3.586310412245e-2 1.627673977976e-3 3.208939870391e-2 4.549360853943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993171947621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758707561864e-1 5.186585912901e-1 4.504838336010e-1 7.500166387249e-1 4.465275635770e-1 5.054174601309e-1 1.854769553787e-1 4.951415387624e-1 4.916737230698e-2 3.593502352512e-2 2.943995936087e-3 3.178736849537e-2 4.574484970643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014819281124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912411569126e-1 5.103926001898e-1 4.773605650734e-1 7.542143220080e-1 4.407968440824e-1 4.666254176993e-1 1.903834630502e-1 5.221216914697e-1 4.570568120491e-2 2.525433419187e-2 6.605118825619e-3 3.548412213351e-2 4.863396428262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999285194579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772046767830e-1 5.186470139777e-1 4.456825738307e-1 7.606615534427e-1 4.467717986027e-1 5.028555216146e-1 1.752202971743e-1 5.058865444103e-1 4.738912026740e-2 3.340469267241e-2 1.923551947120e-3 3.612287109353e-2 4.751497876303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992294717770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818927663506e-1 5.174585874423e-1 4.491027362888e-1 7.465707172215e-1 4.461199221163e-1 4.987175856947e-1 1.825527916476e-1 5.063774417281e-1 4.689356042862e-2 3.238408673432e-2 4.032034900891e-3 3.307513916518e-2 4.711734805107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015663693683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998607834435e-1 5.047951047163e-1 4.925489595638e-1 7.439585762274e-1 4.455961835477e-1 4.540037471005e-1 1.978632687538e-1 5.158426501285e-1 4.528036725056e-2 2.493072291275e-2 8.633678514783e-3 3.492486042924e-2 4.742479109384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996364807646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751740346312e-1 5.190683658908e-1 4.443696841751e-1 7.479396219947e-1 4.409654096027e-1 5.103320249217e-1 1.874895076523e-1 5.038551309583e-1 4.894606719161e-2 3.655170855472e-2 2.923059391683e-3 3.281745295879e-2 4.593273972240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991347734857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770093897572e-1 5.207352541457e-1 4.404895086995e-1 7.489559601831e-1 4.445591350477e-1 5.053501072325e-1 1.785289739376e-1 5.111425198989e-1 4.754628979991e-2 3.252021025473e-2 2.528250175566e-3 3.403344270978e-2 4.794869301453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998519046347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757218219481e-1 5.197636689802e-1 4.515269715748e-1 7.515058111989e-1 4.407517754096e-1 4.992501147053e-1 1.793093094810e-1 5.122173750872e-1 4.706898180646e-2 3.216652454680e-2 2.695184176368e-3 3.876848511191e-2 4.777302232032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025739472244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048306016161e-1 5.003318414371e-1 4.806297023831e-1 7.771282294732e-1 4.530637435382e-1 4.619110129081e-1 1.775643495677e-1 5.083006917104e-1 4.555855321260e-2 2.643816000514e-2 6.327905279737e-3 3.551285419995e-2 4.814182691236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998058890461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785157123897e-1 5.182698289505e-1 4.417811174698e-1 7.580776593263e-1 4.452970496265e-1 5.076193066573e-1 1.774661585859e-1 5.071479682326e-1 4.720213929833e-2 3.462141198925e-2 1.847838251992e-3 3.261873287280e-2 4.759396680953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995303707549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816663416085e-1 5.166057258677e-1 4.448187642119e-1 7.623598702022e-1 4.466461725229e-1 5.041736113920e-1 1.733838456587e-1 5.031760080351e-1 4.771844142957e-2 3.352585306608e-2 2.263584307367e-3 3.226916845939e-2 4.669632078739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002877471458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816967824149e-1 5.161496781041e-1 4.526338244841e-1 7.523114073981e-1 4.444050708395e-1 5.012924952304e-1 1.782816067404e-1 5.073922549800e-1 4.810930835313e-2 3.325462198920e-2 2.918666108426e-3 3.758161794551e-2 4.685013686995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025175472046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000779650304e-1 5.046845200587e-1 4.831440681509e-1 7.598148086354e-1 4.542118583708e-1 4.623324391929e-1 1.879582047717e-1 5.111998118259e-1 4.539707100005e-2 2.576614874114e-2 7.390616249120e-3 3.521782451418e-2 4.798013550467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996921627233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767908505476e-1 5.188564490536e-1 4.468716674783e-1 7.525856074364e-1 4.441134343358e-1 5.080847614293e-1 1.799012953793e-1 5.041118366317e-1 4.841395061517e-2 3.529249803857e-2 2.816181742903e-3 3.261623926598e-2 4.646685527815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992982944188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789143910842e-1 5.185529982752e-1 4.413535672299e-1 7.578221173309e-1 4.439221463887e-1 5.070687760459e-1 1.733193996628e-1 5.094611933819e-1 4.706432800564e-2 3.311982415373e-2 1.905293732653e-3 3.265010453949e-2 4.782880435672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992801774775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741521894576e-1 5.209731009758e-1 4.441785864739e-1 7.500648944433e-1 4.417414305112e-1 5.036972080219e-1 1.814422715372e-1 5.110867449833e-1 4.765828873194e-2 3.314596757025e-2 3.094434418259e-3 3.423494499761e-2 4.733171265264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995259190033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750709114907e-1 5.186860452093e-1 4.537087615556e-1 7.469976683817e-1 4.435927736051e-1 4.983092681076e-1 1.899388555691e-1 5.017150780727e-1 4.826249166117e-2 3.557243779909e-2 4.453091795045e-3 3.326725404861e-2 4.568455273739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010903002952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881242759059e-1 5.117254815643e-1 4.700622047342e-1 7.586832922208e-1 4.389841035860e-1 4.717429945739e-1 1.867242425309e-1 5.230119999509e-1 4.601290529888e-2 2.604309951431e-2 6.132731962396e-3 3.503592059061e-2 4.861975051897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996833240419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751356532106e-1 5.197928283692e-1 4.431905261646e-1 7.505300564975e-1 4.462315600609e-1 5.095402091671e-1 1.804179756352e-1 5.058751751273e-1 4.799839064639e-2 3.437320288454e-2 2.721067882100e-3 3.438306291281e-2 4.664353186107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996320277588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777326073006e-1 5.189979312023e-1 4.432442898182e-1 7.633456906290e-1 4.462995174069e-1 5.089398370739e-1 1.721005023587e-1 5.026195133569e-1 4.841581432964e-2 3.406977389559e-2 1.898738945110e-3 3.214826155103e-2 4.650779972061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001630292316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755981973524e-1 5.199237589830e-1 4.558659988075e-1 7.586139903148e-1 4.468482953160e-1 4.906633903698e-1 1.815007973808e-1 5.054444909506e-1 4.596596858849e-2 3.514774317775e-2 3.423047647652e-3 3.450978188366e-2 4.812483154322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002587235651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829262764819e-1 5.154252271572e-1 4.462956019358e-1 7.613164415346e-1 4.511175491939e-1 4.985366120830e-1 1.756025291047e-1 5.045200932221e-1 4.654716303260e-2 3.375105964912e-2 2.614172133333e-3 3.612549367613e-2 4.780901644658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993937500392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757138679705e-1 5.198573075122e-1 4.420459300025e-1 7.489828427974e-1 4.381770494059e-1 5.106262732259e-1 1.818379916042e-1 5.084815855727e-1 4.855810835970e-2 3.429252474322e-2 2.499911193969e-3 3.617798284112e-2 4.668612516323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016815768743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931059585726e-1 5.105942468105e-1 4.425052471850e-1 7.582046506830e-1 4.770906103542e-1 5.105969570636e-1 1.860685253980e-1 4.768370822278e-1 4.797448739935e-2 3.418862658695e-2 5.981642659555e-3 2.671280409351e-2 4.695492970875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980484094350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897551535258e-1 5.884012673157e-1 3.797597718817e-1 5.759754169646e-1 3.990775214844e-1 5.532150847951e-1 2.945620631206e-1 5.188624321453e-1 4.991039185410e-2 6.170960676571e-2 6.502515538283e-2 5.165862515263e-2 5.257160396184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016574092480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869616197465e-1 5.130546864387e-1 4.733872220344e-1 7.596435863063e-1 4.437677640985e-1 4.719364830661e-1 1.850251202098e-1 5.176465408166e-1 4.595754901554e-2 2.541139248190e-2 5.812469236321e-3 3.912627813708e-2 4.884338089186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015798744001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896590937013e-1 5.130019012578e-1 4.746099849998e-1 7.587038001851e-1 4.328354835296e-1 4.736088533712e-1 1.796054319342e-1 5.279853668931e-1 4.658166014784e-2 2.595379425128e-2 4.800713596365e-3 3.926971405586e-2 4.918294607720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982648619066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869721389519e-1 5.876985374308e-1 3.893443112302e-1 5.869351913200e-1 3.785459394967e-1 5.477130168708e-1 2.957078436660e-1 5.259761471168e-1 5.216990942132e-2 5.946543828772e-2 6.050373618052e-2 5.736570092096e-2 5.425070817279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013678766613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940841684623e-1 5.085296007510e-1 4.389431917814e-1 7.571924019513e-1 4.675832094091e-1 5.139388385141e-1 1.879481328425e-1 4.842785512753e-1 4.760315930013e-2 3.370670547723e-2 5.544046082427e-3 2.730674551372e-2 4.702001525203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009845538523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908341023497e-1 5.096669147973e-1 4.551423686536e-1 7.603170828880e-1 4.432288903169e-1 5.063632053669e-1 1.843615766300e-1 4.972737151180e-1 4.916722714883e-2 3.206731471287e-2 5.838613809349e-3 2.942909001672e-2 4.615543671517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996198920036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757183450711e-1 5.202430395251e-1 4.365246567775e-1 7.538783384180e-1 4.539954705804e-1 5.083765570134e-1 1.763231272528e-1 5.058779002555e-1 4.635141501970e-2 3.396514338551e-2 2.310035428940e-3 3.383577555412e-2 4.879911575386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995551625948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769225461380e-1 5.187952426573e-1 4.362403785372e-1 7.576495436399e-1 4.554739201252e-1 5.086196882102e-1 1.756985062808e-1 5.021809037412e-1 4.614713365825e-2 3.409645451406e-2 2.655743321549e-3 3.273514394271e-2 4.833642118139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015762330263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010807161181e-1 5.070284627469e-1 4.633706658651e-1 7.565313491297e-1 4.512555315831e-1 5.094744232308e-1 1.794178961957e-1 4.848662286234e-1 5.025143656548e-2 3.448086413160e-2 4.715563626368e-3 2.790405293374e-2 4.538513951295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036815479887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.092152809200e-1 5.053564505981e-1 4.686622768688e-1 7.602263809976e-1 4.977440362182e-1 4.999903478751e-1 1.819210576641e-1 4.524705996686e-1 4.927051008259e-2 3.019252941354e-2 1.141640374485e-2 2.467384634591e-2 4.567575948949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971280443931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903261627713e-1 5.909506299567e-1 3.903765048363e-1 5.694258579082e-1 3.962666022288e-1 5.221918362904e-1 2.796076333123e-1 5.576662462275e-1 5.268849163665e-2 4.937139010915e-2 6.276933652883e-2 6.091180619694e-2 4.872794592767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998073326082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951786825282e-1 5.864595053286e-1 3.965066081261e-1 5.847000760938e-1 3.983643173903e-1 5.078356602611e-1 2.956250146735e-1 5.464126442613e-1 5.720656494046e-2 5.950394361246e-2 5.918636576342e-2 6.245046052667e-2 4.864348257606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024308251735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002042880477e-1 5.080579295614e-1 4.657613490271e-1 7.496653985106e-1 4.589970861083e-1 5.019674369607e-1 1.858150515795e-1 4.882871075508e-1 4.947587750852e-2 3.323122091683e-2 5.412177397650e-3 3.023407138796e-2 4.719925717848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991855151282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024651121135e-1 5.787876468360e-1 4.012401333230e-1 6.013953112325e-1 3.839644841830e-1 5.351041629662e-1 2.928373150771e-1 5.176034872251e-1 5.249944545044e-2 5.618866832425e-2 5.654192476373e-2 5.881941423220e-2 5.440804555504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983620240651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887206193939e-1 5.871167209311e-1 3.900332186761e-1 5.524957724938e-1 4.117891564413e-1 5.414805162729e-1 3.103344614754e-1 5.135703843578e-1 4.701298640406e-2 6.462617482361e-2 6.982248960767e-2 5.277033800808e-2 5.384740176525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022665687965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018998253949e-1 5.037310669119e-1 4.714462785538e-1 7.569067122917e-1 4.548306256253e-1 4.730271545595e-1 1.892642103290e-1 5.086190965064e-1 4.615249973258e-2 2.587333211813e-2 6.721091133912e-3 3.559601242804e-2 4.859778238026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993800667123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793367232135e-1 5.172795444838e-1 4.592437362752e-1 7.512920875746e-1 4.408937329334e-1 4.908533827921e-1 1.824776386849e-1 5.073435331409e-1 4.747419290725e-2 3.044589404033e-2 4.196522733268e-3 3.647594318037e-2 4.648773516286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978609431857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914247741367e-1 5.888774330236e-1 3.851608446167e-1 5.698287246450e-1 4.170118359772e-1 5.459878658815e-1 2.864037252494e-1 5.162457248603e-1 4.700521292773e-2 6.145007585669e-2 6.496414237601e-2 4.999547447031e-2 5.425359783549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997479163334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056499999803e-1 5.777294599471e-1 4.072177741847e-1 5.909803962050e-1 3.993223202940e-1 5.284720614033e-1 2.963570542766e-1 5.109278570791e-1 5.127909967672e-2 5.706101567852e-2 6.015668639068e-2 5.858606618359e-2 5.373937203452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019334362760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027095390310e-1 5.033011925554e-1 5.014908105461e-1 7.509050361594e-1 4.512859374404e-1 4.433178826994e-1 1.938364095242e-1 5.123043399055e-1 4.474001904183e-2 2.373213545434e-2 8.697486063288e-3 3.571556476402e-2 4.729800957533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995799794810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859117589676e-1 5.156793515401e-1 4.506661359817e-1 7.554728987869e-1 4.537976793334e-1 4.956295031236e-1 1.766852510527e-1 4.993302749431e-1 4.700107767139e-2 3.197335713496e-2 3.489839186273e-3 3.329217058870e-2 4.687049649931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968592704163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830368355802e-1 5.919668285463e-1 3.975488032204e-1 5.577159239096e-1 3.940513880919e-1 5.433753929406e-1 2.969934546102e-1 5.275385837501e-1 4.827742318107e-2 5.755735151488e-2 6.528877805153e-2 5.309548838181e-2 5.214645238390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025730492609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.073376463846e-1 5.060955141291e-1 4.381551498303e-1 7.606251027376e-1 5.054653035486e-1 5.140595539368e-1 1.798900506285e-1 4.536978776838e-1 4.827330839304e-2 3.106946724362e-2 1.092647697657e-2 2.399220554753e-2 4.614283556861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994305651659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812389996061e-1 5.156233345275e-1 4.565487050078e-1 7.490830528107e-1 4.412159167665e-1 5.010718977458e-1 1.860554549392e-1 4.977214598514e-1 4.909454297160e-2 3.498285307648e-2 3.826154762984e-3 3.254309846552e-2 4.530018112697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991498745796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782705027599e-1 5.193040819183e-1 4.450435372277e-1 7.526385897880e-1 4.485854926549e-1 5.043861784145e-1 1.772804997152e-1 5.022072677815e-1 4.772622056076e-2 3.334192277838e-2 3.076314795630e-3 3.298611095407e-2 4.665202644692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034633668445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.155020506435e-1 4.996295799225e-1 4.622897488788e-1 7.533469926780e-1 4.841741874364e-1 4.993703193539e-1 1.936248782326e-1 4.660717604288e-1 4.843203852255e-2 2.848263975337e-2 1.172099522898e-2 2.660483750148e-2 4.538363986436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983297286999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816523003728e-1 5.902055263922e-1 3.937420849726e-1 5.724632877291e-1 3.938945855842e-1 5.361560308640e-1 3.073649706274e-1 5.174967486855e-1 5.016625848833e-2 6.297599398684e-2 6.174862811333e-2 5.922718187368e-2 5.620368930964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022836253418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051910753720e-1 5.033286211423e-1 4.778624462402e-1 7.529873233917e-1 4.591626323142e-1 4.643714473204e-1 1.902076018003e-1 5.070092321179e-1 4.556838647572e-2 2.573358264212e-2 7.140913576761e-3 3.568833373249e-2 4.858465729188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018186035225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987181496155e-1 5.058539929809e-1 4.682323537146e-1 7.513412819971e-1 4.527015504546e-1 4.888460848604e-1 1.962431104766e-1 4.942929641076e-1 4.745203968753e-2 2.977879504789e-2 7.569671607834e-3 3.125656385867e-2 4.589947681610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012103775094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923740077527e-1 5.087835331097e-1 4.596266450929e-1 7.533780445478e-1 4.448492513342e-1 4.947389046727e-1 1.964627732246e-1 4.978099287362e-1 4.827597094550e-2 3.070109062993e-2 7.328070537248e-3 3.159542128890e-2 4.618013322195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990695035992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946162328109e-1 5.812017922574e-1 3.901569592028e-1 5.897734214930e-1 4.022211865143e-1 4.838443205891e-1 2.977860479396e-1 5.638745615169e-1 5.471190253527e-2 5.256192078123e-2 6.276796627143e-2 6.478922004215e-2 5.238950403837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993697297919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.038393064515e-1 5.783684172865e-1 4.051819866431e-1 5.889506403219e-1 4.040331100540e-1 4.724850026702e-1 2.991757952227e-1 5.566244403911e-1 5.424173967647e-2 5.053715345790e-2 6.478405102154e-2 6.487565090713e-2 5.060000381506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007928833730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927113390431e-1 5.096454900159e-1 4.570246243682e-1 7.522430418677e-1 4.409372401580e-1 4.965474931841e-1 1.954906196911e-1 4.985234196283e-1 4.883548725830e-2 3.182364620929e-2 6.652875963936e-3 3.123838350724e-2 4.625517283541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017582188398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884320072759e-1 5.124958206553e-1 4.652691064860e-1 7.654483295914e-1 4.443658644237e-1 4.808879453147e-1 1.799612238856e-1 5.184766857563e-1 4.658088383934e-2 2.623715581222e-2 4.639669194544e-3 3.576232474777e-2 4.902517141492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997693939082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765857058099e-1 5.199939186177e-1 4.339292989235e-1 7.560454748888e-1 4.459364188548e-1 5.097732133469e-1 1.788194975141e-1 5.090761336141e-1 4.709074645080e-2 3.402429500042e-2 2.446154043255e-3 3.542301352484e-2 4.855006849268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995490635319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777284340823e-1 5.199291801220e-1 4.446062522528e-1 7.500721235953e-1 4.471484554188e-1 5.011513348870e-1 1.812552519524e-1 5.060689677140e-1 4.696870501349e-2 3.421248438485e-2 3.568480197763e-3 3.451191930393e-2 4.826904639470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015924430115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953192018332e-1 5.096791433672e-1 4.681181917646e-1 7.622975897625e-1 4.451962151028e-1 4.782869657941e-1 1.791442640136e-1 5.166994201416e-1 4.612788500627e-2 2.618508637243e-2 4.935128546118e-3 3.524701822742e-2 4.868832018303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995321274328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743758687947e-1 5.211258162162e-1 4.455544073710e-1 7.529158293150e-1 4.416009086107e-1 5.103462513164e-1 1.775765876471e-1 5.066677529127e-1 4.852807562751e-2 3.433471751821e-2 2.289308121711e-3 3.329609872337e-2 4.670965215310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992200036412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758148030510e-1 5.199088970190e-1 4.473818959138e-1 7.513319279439e-1 4.345808323966e-1 5.030908356317e-1 1.789135360490e-1 5.160703705983e-1 4.770064820698e-2 3.320953096588e-2 2.443852852502e-3 3.438034957138e-2 4.737255621185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996864004615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763035923363e-1 5.187093230828e-1 4.466973588075e-1 7.606890789121e-1 4.404488187021e-1 5.044374041528e-1 1.752211441470e-1 5.095246589500e-1 4.731263215620e-2 3.316708057273e-2 1.797902672909e-3 3.510961799694e-2 4.744539212538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998486457774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802032600016e-1 5.174808240447e-1 4.453596532854e-1 7.624381777511e-1 4.445692552452e-1 5.057879097131e-1 1.720862897464e-1 5.072351439941e-1 4.699730310462e-2 3.277755174440e-2 1.698911147589e-3 3.423108256834e-2 4.762109542768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021952164086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962885735894e-1 5.080809555853e-1 4.704324769320e-1 7.643133776297e-1 4.472819421157e-1 5.006836652978e-1 1.782227420832e-1 4.919820211483e-1 5.013140217609e-2 3.461775826089e-2 4.852691822165e-3 2.884244074258e-2 4.622211670257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992756680993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770548994420e-1 5.185804313971e-1 4.382129180101e-1 7.554110002130e-1 4.521744967652e-1 5.093577929440e-1 1.797615340436e-1 4.976856783950e-1 4.730188119573e-2 3.523498751571e-2 2.941798158745e-3 3.186673698120e-2 4.717252593118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016385667295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981589186244e-1 5.064850874733e-1 4.583726788476e-1 7.450067759001e-1 4.795918776331e-1 5.034996890474e-1 1.946422268190e-1 4.690484221497e-1 4.734542340125e-2 3.216430081047e-2 7.985129597540e-3 2.815545882289e-2 4.592967816875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999287201186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075275189304e-1 5.757109560329e-1 4.027184853223e-1 6.035257218845e-1 3.994052667796e-1 5.025814571425e-1 2.925516988851e-1 5.356279126455e-1 5.837499037727e-2 6.111989856247e-2 5.592467657590e-2 5.541059497428e-2 4.880802307360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020266726770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894081175092e-1 5.143273422991e-1 4.751490327588e-1 7.581763699286e-1 4.745781416103e-1 4.889050921128e-1 1.849726538710e-1 4.729267318412e-1 4.827519424047e-2 3.324099796276e-2 7.323620543922e-3 2.678271985576e-2 4.620071223586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980126259811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950982072257e-1 5.868717934831e-1 4.231174808931e-1 5.567152673614e-1 3.887127207080e-1 5.009027239776e-1 2.951892224534e-1 5.553398911239e-1 5.112151312429e-2 4.561814579287e-2 7.019464152907e-2 6.498318911679e-2 4.626146302143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003311259436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.036719463891e-1 5.766857854103e-1 3.925365861094e-1 6.082522491359e-1 3.966727762129e-1 5.083649244654e-1 2.944848273226e-1 5.382814972249e-1 6.065682762452e-2 6.477880318795e-2 5.372998757170e-2 5.513169981270e-2 5.006334896912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016436689533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981002996637e-1 5.062505655697e-1 4.552439692106e-1 7.489985162172e-1 4.835230711960e-1 5.069821254943e-1 1.922861593084e-1 4.641517063410e-1 4.752239942618e-2 3.306175626922e-2 7.638902039096e-3 2.724698904727e-2 4.543022975082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993929893160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838585452213e-1 5.163312459105e-1 4.537338270647e-1 7.624272602518e-1 4.440169989428e-1 4.963994975319e-1 1.714049660499e-1 5.053982506141e-1 4.721888627503e-2 3.147865853685e-2 2.392475482173e-3 3.221869365983e-2 4.705058761876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991648592125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776584112722e-1 5.190978929962e-1 4.389757324046e-1 7.473708035275e-1 4.504920380661e-1 5.062700116583e-1 1.831938228280e-1 5.044407534755e-1 4.594700631123e-2 3.271695732672e-2 2.991425486138e-3 3.352860021556e-2 4.896513655708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995184175205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818568176628e-1 5.172713069148e-1 4.400484932504e-1 7.499712912846e-1 4.558981307158e-1 5.046254033336e-1 1.809632470670e-1 5.007649116420e-1 4.554319114473e-2 3.302620882371e-2 3.861975248764e-3 3.291066394889e-2 4.844253416757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993923784488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771213780413e-1 5.189638892688e-1 4.481067992469e-1 7.544972746084e-1 4.383473143771e-1 5.081945042336e-1 1.770773701211e-1 5.065758810807e-1 4.834093287518e-2 3.363578496743e-2 2.622999781722e-3 3.356056949814e-2 4.687908638728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996523686670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819712005087e-1 5.165607966563e-1 4.485985466407e-1 7.622787593826e-1 4.514739630657e-1 4.990174800312e-1 1.720717106004e-1 5.032217000355e-1 4.650279456260e-2 3.248609347710e-2 2.182563870245e-3 3.236654937161e-2 4.779152846784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995362634191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824229777378e-1 5.169973889444e-1 4.478724265184e-1 7.599745856182e-1 4.488306791013e-1 5.037771087922e-1 1.724986681645e-1 5.023489659405e-1 4.721761521115e-2 3.195159020826e-2 2.025000092867e-3 3.230588058800e-2 4.713974727387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994897693766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817761082228e-1 5.163272162912e-1 4.506765624014e-1 7.541503494294e-1 4.482404343000e-1 5.003961142903e-1 1.800855367684e-1 5.003870207235e-1 4.743997560973e-2 3.198270849012e-2 3.511266990931e-3 3.350898795805e-2 4.641541229020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017966033352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031066223828e-1 5.047131018726e-1 4.793030001528e-1 7.514236377160e-1 4.487535658326e-1 4.656074086309e-1 1.878558169915e-1 5.147946615732e-1 4.555927858901e-2 2.517403675040e-2 6.722572349566e-3 3.654215410648e-2 4.841017640420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995919127152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786278312161e-1 5.187281887394e-1 4.433768920809e-1 7.568558492725e-1 4.470227511465e-1 5.058426785581e-1 1.772548215646e-1 5.038669857650e-1 4.761343275052e-2 3.331623416551e-2 2.478571931663e-3 3.389540823287e-2 4.703948172805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994271963555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808515649160e-1 5.172137833793e-1 4.518845724508e-1 7.550648310578e-1 4.392921976757e-1 5.008111429270e-1 1.782201763480e-1 5.068210055486e-1 4.773180788562e-2 3.345203363291e-2 3.035024712022e-3 3.318744833781e-2 4.670637468317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019196585431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999534899997e-1 5.063726614371e-1 4.533993902165e-1 7.589305147691e-1 4.764027253843e-1 4.991841108857e-1 1.848739934293e-1 4.787986024717e-1 4.729510597210e-2 3.230292899976e-2 5.996456026307e-3 2.880108546919e-2 4.688552037059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994510843300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922531400672e-1 5.879995858075e-1 3.832118592863e-1 5.924082935708e-1 3.998527746424e-1 5.456862909015e-1 2.906886089134e-1 5.154874841662e-1 5.047810962479e-2 6.275332211478e-2 5.902810034220e-2 5.894672017022e-2 5.571655369224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995087502562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756793448505e-1 5.201923062747e-1 4.531846049274e-1 7.588878044197e-1 4.440868869541e-1 4.938951872196e-1 1.789108965742e-1 5.042045802046e-1 4.732562297827e-2 3.387344947451e-2 2.526909464886e-3 3.516461847601e-2 4.715529074345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008533693568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878880856095e-1 5.130371201325e-1 4.656026471364e-1 7.523959582415e-1 4.461716251915e-1 4.749308896584e-1 1.873243114838e-1 5.189662369629e-1 4.596809991113e-2 2.582233169168e-2 6.426005840835e-3 3.517859391028e-2 4.882178779711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969052982938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925724726710e-1 5.882850413558e-1 4.027861025077e-1 5.695014211728e-1 3.842155824160e-1 5.428501038517e-1 2.830060324322e-1 5.313146398016e-1 4.934264493275e-2 5.540401252487e-2 6.275342427531e-2 5.566997797852e-2 5.135152701811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037657594115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162426655736e-1 4.971074953803e-1 4.768582750149e-1 7.693266998024e-1 4.687428781829e-1 4.670636437085e-1 1.844111226952e-1 4.970529106827e-1 4.647768185882e-2 2.642830375203e-2 9.792330811505e-3 3.010009769902e-2 4.805348895367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022648315245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955093694701e-1 5.096387816104e-1 4.521804416792e-1 7.652810909402e-1 4.776948536236e-1 4.964453914587e-1 1.782289502980e-1 4.821252846435e-1 4.675050609929e-2 3.679596368482e-2 6.132221025770e-3 2.801459223112e-2 4.785086848070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008525675442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809385836911e-1 5.149346546314e-1 4.541600853782e-1 7.790053904852e-1 4.602116240648e-1 4.905767109696e-1 1.709959356774e-1 4.925502204566e-1 4.609020104354e-2 3.368308225561e-2 2.175421360614e-3 3.550349840896e-2 4.770026701892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999659351429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816568300314e-1 5.155320313870e-1 4.489979386343e-1 7.528932635645e-1 4.528364731549e-1 4.950945908623e-1 1.835097844309e-1 5.016248647763e-1 4.660990838093e-2 3.436330222119e-2 3.451861125671e-3 3.583866090665e-2 4.724984195267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992915751611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755852219748e-1 5.206406370919e-1 4.434131595695e-1 7.492320189288e-1 4.408086154423e-1 5.125344033372e-1 1.804544104829e-1 5.036126670339e-1 4.915497579815e-2 3.395624364043e-2 2.462326646425e-3 3.480738388579e-2 4.625368777928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984779121749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917706727420e-1 5.859736443345e-1 3.883834842938e-1 5.885731380284e-1 3.897747554348e-1 5.478802665169e-1 2.878665595877e-1 5.228131336174e-1 5.050481665332e-2 5.979589676977e-2 6.122727789984e-2 5.670727605552e-2 5.350819981464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982075589826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911991586175e-1 5.867575503388e-1 3.846530874044e-1 5.805869067783e-1 3.964814783418e-1 5.488591314081e-1 2.912506233902e-1 5.206795042795e-1 5.038176962591e-2 6.102342875918e-2 6.232352458691e-2 5.480465014314e-2 5.307477615218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010072511541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901616740478e-1 5.118993738496e-1 4.606908949110e-1 7.599337815243e-1 4.373062577961e-1 4.798056960803e-1 1.822190836381e-1 5.261514658730e-1 4.656055915326e-2 2.618294357934e-2 4.810694834053e-3 3.527002888702e-2 4.908005736724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997692526900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750727373520e-1 5.194884365455e-1 4.475676827084e-1 7.516501200691e-1 4.419775924583e-1 5.063533659963e-1 1.807975595436e-1 5.096895391515e-1 4.768380353415e-2 3.317954025875e-2 2.526423436867e-3 3.459584092285e-2 4.710988492262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997562948459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812298434195e-1 5.172263322834e-1 4.434539845749e-1 7.597202438562e-1 4.447879812775e-1 5.065128033768e-1 1.745663526367e-1 5.067347274654e-1 4.711901122296e-2 3.311801627057e-2 1.867449975991e-3 3.335275654648e-2 4.787344555295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013723640279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904838331774e-1 5.106238535446e-1 4.433565326814e-1 7.594701587690e-1 4.695266510943e-1 5.123911393990e-1 1.828169610006e-1 4.836193324097e-1 4.778207171611e-2 3.346854760981e-2 4.974490521855e-3 2.785114247887e-2 4.735892587647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994614843149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748802545701e-1 5.205318606259e-1 4.440366815522e-1 7.532136743435e-1 4.409124223831e-1 5.131942583107e-1 1.776697210663e-1 5.051197637408e-1 4.879992857381e-2 3.418065805727e-2 2.281685149336e-3 3.329065562096e-2 4.650327915483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994152241652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810286589350e-1 5.179262541550e-1 4.405774565720e-1 7.533682412260e-1 4.510368890352e-1 5.041885374021e-1 1.778697159467e-1 5.046553123471e-1 4.574229521167e-2 3.312872004089e-2 3.086651749931e-3 3.275171963795e-2 4.879178939239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981409362426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927685371509e-1 5.843425713382e-1 4.241847645051e-1 5.575685791541e-1 3.929949632153e-1 4.951812325419e-1 2.993790208447e-1 5.557096419408e-1 5.157397673267e-2 4.696061028609e-2 6.969278086173e-2 6.407586617694e-2 4.697681767752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017700933364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950173716445e-1 5.098337554098e-1 4.644736686741e-1 7.533907444496e-1 4.667205988837e-1 4.982955996887e-1 1.871404830479e-1 4.814769343999e-1 4.738353695614e-2 3.205505434406e-2 7.120518792927e-3 2.822517117023e-2 4.656749590265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998020554388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776874871092e-1 5.189543012172e-1 4.436373340400e-1 7.593757524943e-1 4.445831420114e-1 5.069891328541e-1 1.744971188900e-1 5.081091906570e-1 4.763814429267e-2 3.470283657770e-2 1.655216875928e-3 3.262022716173e-2 4.757067020711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001607180194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829652732942e-1 5.149710425926e-1 4.475511744308e-1 7.672652419489e-1 4.460042881348e-1 5.040538062471e-1 1.740188283400e-1 5.006705129736e-1 4.813089647975e-2 3.524623241934e-2 2.095319924414e-3 3.246812704210e-2 4.616643636674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996583611744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768211790776e-1 5.185054375777e-1 4.371036874498e-1 7.557461073652e-1 4.499660872882e-1 5.134944714480e-1 1.790671545467e-1 4.998481335757e-1 4.778945755959e-2 3.596451424744e-2 2.637009461765e-3 3.256920548550e-2 4.707116666087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019643486108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992556541382e-1 5.052825395916e-1 4.678570805157e-1 7.685959628124e-1 4.520758489641e-1 4.983745750476e-1 1.790239137672e-1 4.862377388869e-1 4.910380864045e-2 3.288072757187e-2 5.994007925356e-3 2.935559768589e-2 4.560603056105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003430669853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827172955295e-1 5.160868785592e-1 4.504215430564e-1 7.629794141738e-1 4.452391545973e-1 5.070047569427e-1 1.730511179332e-1 4.999045771014e-1 4.934690380644e-2 3.652238367472e-2 2.026321938790e-3 3.270646702868e-2 4.542385551052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999181350121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766951299345e-1 5.191692341771e-1 4.449173043915e-1 7.602756150570e-1 4.517017104477e-1 5.028162881544e-1 1.732766813612e-1 5.051510294398e-1 4.705232477630e-2 3.594826195569e-2 1.801100222044e-3 3.262242731196e-2 4.775424289137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015375684240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919916781422e-1 5.104444673222e-1 4.426986558491e-1 7.535796659381e-1 4.766667279574e-1 5.115710152508e-1 1.862717390116e-1 4.801258436448e-1 4.760063881269e-2 3.366793904586e-2 6.181291963468e-3 2.741904331471e-2 4.715697798691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997537997912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822620378024e-1 5.162817558807e-1 4.404483811448e-1 7.600840748758e-1 4.450685498213e-1 5.067738168684e-1 1.743832766205e-1 5.082340891258e-1 4.672112060649e-2 3.344719430626e-2 1.883604248539e-3 3.373095900606e-2 4.821913760468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996717507775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803022751904e-1 5.171950109805e-1 4.416149276911e-1 7.616305581980e-1 4.435992891191e-1 5.061238608117e-1 1.733249325105e-1 5.095960929796e-1 4.705235088617e-2 3.336700109835e-2 1.731130761303e-3 3.328574769979e-2 4.789432984876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998536367360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784191064405e-1 5.181135035398e-1 4.431734876216e-1 7.576293205956e-1 4.435284006520e-1 5.071817465712e-1 1.774852830001e-1 5.089063387884e-1 4.767236853802e-2 3.262040748527e-2 2.002994010030e-3 3.449165287946e-2 4.731175723834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987860224949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940170479294e-1 5.834485246214e-1 4.084083456327e-1 5.892427986295e-1 3.924023783381e-1 5.309952670855e-1 2.920877414986e-1 5.173841112049e-1 5.069194484898e-2 5.832629642748e-2 5.824350132175e-2 5.909921566588e-2 5.351305174498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977971824426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864106763202e-1 5.884278830755e-1 3.842173140702e-1 5.731417633114e-1 3.971150590944e-1 5.512286331476e-1 2.934348987721e-1 5.236583056274e-1 4.844100259540e-2 6.148855480745e-2 6.555525548942e-2 5.204565302152e-2 5.280682509358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017333061253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920531721060e-1 5.095442288425e-1 4.642817533096e-1 7.626123780054e-1 4.467318032638e-1 4.802472878934e-1 1.819991014610e-1 5.183255260869e-1 4.680517973482e-2 2.644000469459e-2 4.929507459136e-3 3.445022839532e-2 4.891289000057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994370016885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745726965756e-1 5.200340656352e-1 4.486663585348e-1 7.513703840592e-1 4.351501857770e-1 5.035216435775e-1 1.800696299261e-1 5.136555441857e-1 4.780945795191e-2 3.528366523966e-2 2.264981428698e-3 3.473922785121e-2 4.723217614286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021386552945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988367877194e-1 5.076160291275e-1 4.610334200912e-1 7.622660496626e-1 4.524294300601e-1 4.832006969735e-1 1.767315795638e-1 5.151113309828e-1 4.629414493856e-2 2.673251760608e-2 3.452634419820e-3 3.737066413194e-2 5.031126766791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017170240274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969817982468e-1 5.078558639139e-1 4.442411179630e-1 7.632748604814e-1 4.682476030440e-1 5.111783907883e-1 1.788611591169e-1 4.835757242915e-1 4.890833741949e-2 3.374831506095e-2 4.094228143607e-3 2.918792321579e-2 4.701491858850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997618776017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776071897746e-1 5.185311559205e-1 4.511271399346e-1 7.593526079416e-1 4.388274024859e-1 5.057998644515e-1 1.774575418764e-1 5.048550238798e-1 4.846929101823e-2 3.410407565298e-2 2.346580554361e-3 3.307988824013e-2 4.606101428677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999145356076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787896182424e-1 5.177374478135e-1 4.431512700043e-1 7.645102960449e-1 4.483973887640e-1 5.049504998332e-1 1.721300863985e-1 5.057453131953e-1 4.711311450462e-2 3.456840374470e-2 1.875754960597e-3 3.243857213605e-2 4.773759043356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990641650446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870589467551e-1 5.852890037402e-1 4.102188016051e-1 5.823222367565e-1 3.880108328290e-1 5.283204753335e-1 3.039645165440e-1 5.182235335339e-1 5.142805898733e-2 6.081686522288e-2 6.039983409751e-2 6.048128734355e-2 5.410725769739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015370452265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973903146960e-1 5.078200024225e-1 4.547498593407e-1 7.519397128746e-1 4.685569007714e-1 5.009570650876e-1 1.854485511014e-1 4.857188586866e-1 4.753766669715e-2 3.286661440584e-2 5.549525812460e-3 2.943138358242e-2 4.740399678611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991214899982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767933082392e-1 5.199391997192e-1 4.443958359870e-1 7.525227158977e-1 4.414739877344e-1 5.071423287483e-1 1.788625339077e-1 5.067729056681e-1 4.803511171918e-2 3.309824985541e-2 2.739018139007e-3 3.269616143242e-2 4.674354293433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992228634266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788186766692e-1 5.179342600080e-1 4.529447691565e-1 7.530604935972e-1 4.366520108313e-1 4.991822567659e-1 1.802136580023e-1 5.108157783955e-1 4.768835958183e-2 3.203770885990e-2 3.012259399824e-3 3.337213466891e-2 4.649626832955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016636917867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924785136646e-1 5.100766643425e-1 4.404029038380e-1 7.490565560771e-1 4.725483077927e-1 5.137824652715e-1 1.905340284375e-1 4.851260811462e-1 4.767684263781e-2 3.405904675978e-2 6.510360198631e-3 2.706330732826e-2 4.732184037292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973097650723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833170887827e-1 5.903611065010e-1 3.788739617288e-1 5.686890127127e-1 4.029898117616e-1 5.540461756399e-1 2.958934152561e-1 5.202232095049e-1 4.889708279239e-2 6.076651610092e-2 6.603547072085e-2 5.142574304478e-2 5.157905617592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015585289980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914796191878e-1 5.106392466911e-1 4.672164218743e-1 7.571146843967e-1 4.440616304369e-1 4.801387370770e-1 1.826968942458e-1 5.197398134206e-1 4.666876417242e-2 2.627695351019e-2 5.364534901924e-3 3.550987888046e-2 4.867811118499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996875516341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785674201078e-1 5.187874315148e-1 4.426419863175e-1 7.560814427222e-1 4.430196061008e-1 5.078466260479e-1 1.781000980200e-1 5.055073358539e-1 4.824435059332e-2 3.359772105415e-2 2.395557417205e-3 3.492083656007e-2 4.716510403180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995185774102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774199851135e-1 5.193296859809e-1 4.409546901184e-1 7.591440799349e-1 4.477418881092e-1 5.115257653601e-1 1.733332277444e-1 5.039424533846e-1 4.794486809799e-2 3.265664099153e-2 1.896290789455e-3 3.229522921006e-2 4.700096926705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997957997784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794913880228e-1 5.176506617061e-1 4.461104844306e-1 7.577177623423e-1 4.458221550839e-1 5.027314363381e-1 1.781121918062e-1 5.065331265189e-1 4.675661759702e-2 3.284472226352e-2 2.663914096627e-3 3.362939662584e-2 4.789414095183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000097225949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817132776040e-1 5.161550547810e-1 4.539575161872e-1 7.573283571277e-1 4.417813556530e-1 4.968694689581e-1 1.780635868109e-1 5.087801696185e-1 4.733949393610e-2 3.278434847534e-2 3.102174965944e-3 3.498437012984e-2 4.723805170180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017827061760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954813232564e-1 5.078607951253e-1 4.740364765908e-1 7.532094910658e-1 4.478849555925e-1 4.703986650314e-1 1.866227067424e-1 5.201313286257e-1 4.566613681113e-2 2.584420753680e-2 5.918377795531e-3 3.601657827911e-2 4.875601930721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993644184145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782147704188e-1 5.192663133801e-1 4.394595719976e-1 7.502914565812e-1 4.467630435291e-1 5.054851952752e-1 1.789350022536e-1 5.097738426886e-1 4.622527545467e-2 3.300568541490e-2 2.726314223887e-3 3.436037980905e-2 4.913733311857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994604088394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771108874698e-1 5.191343658685e-1 4.427410049555e-1 7.572213567516e-1 4.428119681919e-1 5.102614022038e-1 1.743019309443e-1 5.085027947987e-1 4.793656481824e-2 3.269264783798e-2 1.892700520581e-3 3.295447188358e-2 4.704199214900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998885518517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790728470099e-1 5.172961377166e-1 4.502517499317e-1 7.573661826899e-1 4.454654229098e-1 5.030390881128e-1 1.782832090515e-1 5.040478763691e-1 4.777762244760e-2 3.246214781485e-2 2.696863120594e-3 3.448942344789e-2 4.663694789464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997392400558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826766741931e-1 5.163751752197e-1 4.430237864752e-1 7.627773591288e-1 4.454702279925e-1 5.051652805596e-1 1.722903046675e-1 5.073808517651e-1 4.723824223687e-2 3.235523104382e-2 2.197146976426e-3 3.292478734126e-2 4.751733295782e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987975448787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198415170981e0 4.099102268978e-1 1.160123977252e0 1.139144560756e0 1.871437500766e0 1.498352137455e-1 7.773326331775e-2 -6.681850360026e-2 5.102903972548e-3 1.705367943373e-2 1.278883889210e-2 9.683268753527e-3 3.565347619263e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987310162598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203528215789e0 4.068689416625e-1 1.699362339414e0 1.132130818718e0 1.343245613117e0 -1.434651476520e-2 7.480825689166e-2 9.427729011138e-2 3.908343501844e-3 1.127282073082e-2 1.269242815604e-2 1.497860179869e-2 4.583007471350e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979101734198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193851447825e0 4.127964614506e-1 1.693805019305e0 1.127109182168e0 1.340829908447e0 -1.029868703505e-2 7.624682715039e-2 9.702221056990e-2 3.873472512885e-3 1.146920723064e-2 1.284883796245e-2 1.508078089091e-2 4.467065720574e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983604148180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190748656780e0 4.132256855483e-1 1.155261558856e0 1.144324378024e0 1.861435783920e0 1.511611160890e-1 8.146708441924e-2 -6.302520932917e-2 5.479561411418e-3 1.717455457741e-2 1.276237245575e-2 9.813495532153e-3 3.775109896295e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001984805351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237005800397e0 3.887291493722e-1 1.699994014649e0 1.135580696825e0 1.354746211260e0 -1.753412482674e-2 7.288130305135e-2 8.396925494933e-2 3.946014674692e-3 1.090967228753e-2 1.244981194414e-2 1.456476486077e-2 4.742235906698e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988557777933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208607356383e0 4.036802322257e-1 1.699257683865e0 1.125803001553e0 1.343356162771e0 -1.224239874353e-2 7.632321576616e-2 9.585644542782e-2 4.186453516213e-3 1.116025312227e-2 1.291244894125e-2 1.483827691280e-2 4.818646191685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999999487036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235905427698e0 3.900560492282e-1 1.180665971580e0 1.136054439271e0 1.871897445430e0 1.348587616584e-1 7.340687015561e-2 -6.926184165887e-2 4.878011108366e-3 1.652740266707e-2 1.236440726644e-2 9.077795657407e-3 3.568746974028e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992724971155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220961087471e0 3.995799410365e-1 1.650117975596e0 1.127628786060e0 1.397327389431e0 -2.789089193686e-3 7.589610008393e-2 7.600809092817e-2 3.783311155171e-3 1.155092003492e-2 1.235880335225e-2 1.542971238234e-2 4.871942817154e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955774170941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.169079461755e0 4.268587027071e-1 1.134068253015e0 1.112484551805e0 1.836525500425e0 1.840025937584e-1 8.582003896957e-2 -4.440854018979e-2 5.347659732222e-3 1.734259401204e-2 1.491368646809e-2 9.522167077982e-3 4.217501405137e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973917727894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188306955341e0 4.163811845503e-1 1.656075099036e0 1.124595894405e0 1.359775295250e0 2.168714481077e-3 8.389060735760e-2 9.332014819460e-2 4.056923090730e-3 1.171929179031e-2 1.276605288625e-2 1.591180709111e-2 4.949754419864e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987536270445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216918572922e0 4.016671140557e-1 1.681018202013e0 1.115088736687e0 1.383716500488e0 -9.690918516617e-3 7.367423587863e-2 7.850468175773e-2 3.598790843385e-3 1.135133013319e-2 1.233693473113e-2 1.503701923434e-2 4.315070217353e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979385360948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194316634538e0 4.121178887841e-1 1.701893158026e0 1.115568859543e0 1.336528800438e0 -1.092998894844e-2 7.891184716309e-2 1.024954153440e-1 4.145401779426e-3 1.132089270417e-2 1.314683054929e-2 1.505471772092e-2 4.814903306712e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973691251747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194833682925e0 4.129339055253e-1 1.684801040128e0 1.111239681468e0 1.346086263055e0 -6.717385934547e-3 8.004999887214e-2 1.018504551637e-1 4.152105045105e-3 1.144106755903e-2 1.311230273112e-2 1.508263746228e-2 4.825497746889e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971433328466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187259855202e0 4.166597555880e-1 1.677942558485e0 1.108140916698e0 1.351884568640e0 -2.391995061515e-3 8.043230369917e-2 1.026019313529e-1 4.048181740684e-3 1.147172442406e-2 1.347512350808e-2 1.506857008460e-2 4.839834103813e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001221555250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234710474170e0 3.903596504898e-1 1.690797787808e0 1.139173951498e0 1.362935889368e0 -1.519488537028e-2 7.197298377248e-2 8.006199636751e-2 3.829545226322e-3 1.104942382579e-2 1.235593960741e-2 1.452109152655e-2 4.647706961424e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989411608103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218413758080e0 3.988616981295e-1 1.173138516733e0 1.128488237154e0 1.861030151936e0 1.485215041771e-1 7.554968753537e-2 -6.230360071191e-2 5.077681899303e-3 1.656155710789e-2 1.307573245072e-2 9.128045580336e-3 3.868638031277e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983345423759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210015289219e0 4.043151324643e-1 1.179503449000e0 1.120389115713e0 1.852939173745e0 1.478076032359e-1 8.071693273890e-2 -6.037674832289e-2 5.248217613849e-3 1.663632985636e-2 1.287828144762e-2 9.448058263292e-3 3.824588784667e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962511788154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172602370982e0 4.242834709594e-1 1.674762207207e0 1.117690795484e0 1.328785499520e0 1.469787949217e-3 8.321129310124e-2 1.101637830801e-1 4.226142670674e-3 1.167446257209e-2 1.351001209379e-2 1.529725723472e-2 4.834705299865e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.515556313202e-2" y3="-1.506385992218e-2" z3="6.237849951862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189226638502e0" y3="6.932501329638e-1" z3="-4.753387735907e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174063328094e0" y3="2.136287022413e0" z3="-2.531848184320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.583086631988e-2" y3="2.890689188720e0" z3="7.159175788524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507383070807e0" y3="-4.647568683066e-3" z3="1.278456979122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270953458244e0" y3="6.943946864353e-1" z3="-1.842482113565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274273354765e0" y3="2.195492914664e0" z3="-1.090076545378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512198037125e0" y3="2.870202410165e0" z3="2.152443314280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940200982994e0" y3="1.424405908946e-3" z3="1.321122500900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705498679900e0" y3="7.116471999698e-1" z3="9.123937231028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683679696606e0" y3="2.136765804406e0" z3="1.046889741469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903327557414e0" y3="2.883826646480e0" z3="-1.033674692011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359537713672e0" y3="-2.986086244591e-2" z3="2.784622371375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168628620222e0" y3="6.784520959500e-1" z3="9.433701326664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197972775155e0" y3="2.128366450174e0" z3="-2.293687177843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393135321874e0" y3="2.862254165794e0" z3="1.200922857926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871806530981e0" y3="-1.840952780050e-2" z3="1.107718906958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620583126681e0" y3="6.754007509247e-1" z3="-1.999592375602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632239260437e0" y3="2.148558596275e0" z3="-2.476199825941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861550237486e0" y3="2.842345956534e0" z3="2.998109874877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230209561539e1" y3="-1.609186211314e-2" z3="2.596545232292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106199099671e1" y3="6.904690147177e-1" z3="2.270722726822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106391788527e1" y3="2.132905920042e0" z3="2.824238711045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226931743468e1" y3="2.860518650347e0" z3="2.683447560906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472517711097e1" y3="6.361574898181e-3" z3="1.199107155474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351995547120e1" y3="6.861364024508e-1" z3="1.504965929384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348517290170e1" y3="2.136629124854e0" z3="-7.614001332547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475859321733e1" y3="2.897462444035e0" z3="-9.097859500257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725147588759e1" y3="-1.403660727641e-2" z3="-2.466935342947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595354576267e1" y3="7.463048433330e-1" z3="-2.821336769572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599642594316e1" y3="2.165232533321e0" z3="3.563387102179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719195854308e1" y3="2.832895071988e0" z3="1.403173528860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969670471324e1" y3="1.740899182373e-2" z3="9.034994893649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846932451871e1" y3="7.397051929646e-1" z3="2.566943458643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842397548210e1" y3="2.115210884503e0" z3="7.125738845600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964044132439e1" y3="2.873621620587e0" z3="-1.399371802983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.206898249004e-2" y3="4.255621380747e0" z3="2.543576554459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233985705788e0" y3="4.969435339296e0" z3="2.532771385559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227433002896e0" y3="6.394780450348e0" z3="3.132661102340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.332219004190e-3" y3="7.099606485459e0" z3="3.445514114919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495718946029e0" y3="4.284034204919e0" z3="3.664094372886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252291827058e0" y3="4.989377062891e0" z3="3.667764330843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237874759782e0" y3="6.387399490409e0" z3="3.826540837449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472614194121e0" y3="7.121447049006e0" z3="3.386570420372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938529815660e0" y3="4.292713742293e0" z3="2.532227762760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720032885847e0" y3="4.991427781390e0" z3="3.832521306634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727724818350e0" y3="6.413653485456e0" z3="2.994131599944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932852094732e0" y3="7.078337180185e0" z3="8.239510517147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389251660882e0" y3="4.237469333834e0" z3="2.626904624849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156269776515e0" y3="4.966234690975e0" z3="2.584733878184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169897486331e0" y3="6.389539543565e0" z3="1.798939513847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394104116529e0" y3="7.059285183132e0" z3="7.641181148013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843171138210e0" y3="4.250048366384e0" z3="4.017610693886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616421332400e0" y3="4.958951307484e0" z3="3.628854458351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615819371503e0" y3="6.365905129670e0" z3="2.473031730277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849181773920e0" y3="7.061106272908e0" z3="1.906390080535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228540410526e1" y3="4.255913382549e0" z3="3.597082784026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646044269e1" y3="4.966254903686e0" z3="4.318494846694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105030327289e1" y3="6.384749223935e0" z3="3.493602926992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229187614392e1" y3="7.107117879078e0" z3="3.087093221285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474567127296e1" y3="4.306967411138e0" z3="2.428037825542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352721676768e1" y3="4.982725628302e0" z3="3.491291888807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352168282763e1" y3="6.390311799462e0" z3="4.083244685557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475222262346e1" y3="7.095073934519e0" z3="3.685618321981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721429455837e1" y3="4.269655153674e0" z3="1.869748623873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597567722000e1" y3="4.988395980979e0" z3="2.483801790280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596112946344e1" y3="6.387879012752e0" z3="2.856114351203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716430918161e1" y3="7.115992599662e0" z3="-6.434585175933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966699571681e1" y3="4.286787438888e0" z3="1.809533368013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604196961e1" y3="4.949346392004e0" z3="1.709357264663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846109537168e1" y3="6.373437927749e0" z3="-1.124665543630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968987312508e1" y3="7.104455077895e0" z3="1.439673071776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.433907998722e-2" y3="8.492017649793e0" z3="2.010540901257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224930007020e0" y3="9.214655621977e0" z3="1.946457934211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227522375088e0" y3="1.064885908756e1" z3="1.935785593715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.464993934159e-2" y3="1.137910808607e1" z3="9.308736045608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456897337249e0" y3="8.487659157504e0" z3="1.765520993215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218941925608e0" y3="9.188923241252e0" z3="-5.623876377139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243264088424e0" y3="1.066899845333e1" z3="-1.565872662135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509838313154e0" y3="1.135165159652e1" z3="1.626885763519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918840103912e0" y3="8.478475435720e0" z3="-3.314327589258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651279435756e0" y3="9.227051339562e0" z3="-2.123606762970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708564560133e0" y3="1.065806701886e1" z3="9.798315579603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932110732990e0" y3="1.133961987204e1" z3="2.807680934507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432132052952e0" y3="8.493458484786e0" z3="-2.179785296810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175935019202e0" y3="9.264481376124e0" z3="-3.278838698170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169877955038e0" y3="1.066115105189e1" z3="1.362935301806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380879494495e0" y3="1.133494127939e1" z3="2.945756255264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851441505142e0" y3="8.471997692718e0" z3="-1.870567572253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646053695676e0" y3="9.241186776767e0" z3="4.769712757315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629798773228e0" y3="1.061222052402e1" z3="2.048589460705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867537598575e0" y3="1.134104657723e1" z3="2.432013110626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231591190589e1" y3="8.460511172690e0" z3="4.508275947254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112071512705e1" y3="9.225031696881e0" z3="-2.797149385569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108520926430e1" y3="1.066228076990e1" z3="5.261130247740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228753328234e1" y3="1.135930279561e1" z3="1.557746612124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477879452911e1" y3="8.494311524350e0" z3="1.221141939307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354813366513e1" y3="9.145649122938e0" z3="-2.150568063967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352854834835e1" y3="1.069820094598e1" z3="-2.080604605556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477365127468e1" y3="1.137514960307e1" z3="5.891194901897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720726392445e1" y3="8.547203730128e0" z3="1.558329752368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597522438523e1" y3="9.225763008417e0" z3="1.009233773219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598439049011e1" y3="1.065339465559e1" z3="5.294956554603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722136198911e1" y3="1.132648399999e1" z3="1.589865081786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966521997413e1" y3="8.504852938848e0" z3="1.733698787752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842517869380e1" y3="9.219213686679e0" z3="1.928279830474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843194153447e1" y3="1.064168530698e1" z3="2.580929892138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967298369730e1" y3="1.135307400093e1" z3="2.676487761360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.480701334801e-3" y3="1.275732587845e1" z3="9.550970390913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201367086101e0" y3="1.349239645512e1" z3="1.948892512456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219795618103e0" y3="1.489410694104e1" z3="5.660771794878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.147940410043e-2" y3="1.560316089007e1" z3="-3.635561859344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511014065915e0" y3="1.274359700511e1" z3="2.687019009493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284848829646e0" y3="1.342427715550e1" z3="-1.381843261943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289111205599e0" y3="1.488883266389e1" z3="-3.431382275750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497010761593e0" y3="1.560898043849e1" z3="5.686674659798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932903008724e0" y3="1.275392427722e1" z3="4.411224071652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706549221295e0" y3="1.346250278693e1" z3="3.570842142267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692443251003e0" y3="1.489570383619e1" z3="2.521551975639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920623515451e0" y3="1.560114832314e1" z3="2.660742613703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396421987332e0" y3="1.275897974698e1" z3="4.217806802708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167046075862e0" y3="1.346824591024e1" z3="4.427048422403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160717378186e0" y3="1.488230574295e1" z3="3.100264882907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381392204050e0" y3="1.556098212304e1" z3="1.389585385988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869136197081e0" y3="1.275609190207e1" z3="3.057337543481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619148012434e0" y3="1.346853192935e1" z3="3.306075963218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591384515337e0" y3="1.486597826290e1" z3="1.768478487592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820839687020e0" y3="1.559409512890e1" z3="-1.573706913403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230110226548e1" y3="1.275543463762e1" z3="3.714883576537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108418700010e1" y3="1.345156645585e1" z3="2.946508996822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110536256921e1" y3="1.486025116940e1" z3="-6.285055913199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234790677830e1" y3="1.558655901433e1" z3="5.643770384131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473137322205e1" y3="1.277427368781e1" z3="2.350449710396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353736395806e1" y3="1.347609634359e1" z3="3.728073049261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353009397626e1" y3="1.491117331337e1" z3="2.415285012785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478280426627e1" y3="1.563236568021e1" z3="2.043388083058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724481301058e1" y3="1.276230092160e1" z3="-6.359069536898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595453352369e1" y3="1.351259486170e1" z3="-5.608677357822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600133783638e1" y3="1.494050651276e1" z3="2.022690741418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722748095989e1" y3="1.560560182882e1" z3="2.574283422049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968308883336e1" y3="1.277647993573e1" z3="2.853438349405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847464939979e1" y3="1.348875144960e1" z3="2.239885520286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846555357986e1" y3="1.488505468168e1" z3="2.572904647968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968844465316e1" y3="1.560042089150e1" z3="2.058468016608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.453888347923e-3" y3="1.708195715392e1" z3="-2.184389340456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234573679263e0" y3="1.775120679837e1" z3="1.740254324413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214237287348e0" y3="1.916103714556e1" z3="2.384983793448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.259571881705e-2" y3="1.986368382604e1" z3="1.921858200451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473609002861e0" y3="1.701190091080e1" z3="1.278442170203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263027337058e0" y3="1.775290895562e1" z3="6.344477416845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259179072803e0" y3="1.913340028187e1" z3="2.018288754776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492551973114e0" y3="1.985690794052e1" z3="2.457583330066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904363657999e0" y3="1.699879863654e1" z3="1.757865233950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700710307387e0" y3="1.771792123988e1" z3="2.224642849165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704747337699e0" y3="1.914445133316e1" z3="2.406867177179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934749546226e0" y3="1.985502380623e1" z3="1.855104253740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405726005467e0" y3="1.698369336898e1" z3="-2.217262983063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117341167740e0" y3="1.772412761607e1" z3="-1.603977983909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148632149976e0" y3="1.915574113840e1" z3="8.487243675578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364664009634e0" y3="1.983657695695e1" z3="6.811319607850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853725988214e0" y3="1.704890072830e1" z3="6.684612811054e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639058377892e0" y3="1.774108844443e1" z3="9.015157483418e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619238073841e0" y3="1.913499906011e1" z3="5.643458045835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849760151315e0" y3="1.983696406362e1" z3="1.380131071095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231083218474e1" y3="1.699791288664e1" z3="-3.048484195647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106820662801e1" y3="1.772925030238e1" z3="-3.107187034946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107643181894e1" y3="1.912843635041e1" z3="1.062699786654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231383709829e1" y3="1.984401403888e1" z3="1.457290255757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480425597442e1" y3="1.702581199040e1" z3="1.374604991417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359693322988e1" y3="1.774788965407e1" z3="-2.183926020309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354833954538e1" y3="1.917516239452e1" z3="4.029675107233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476173387154e1" y3="1.986685587103e1" z3="3.540122778656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723123606890e1" y3="1.701889501687e1" z3="3.209604386110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601055675008e1" y3="1.773131258428e1" z3="2.340121232000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601135845798e1" y3="1.914932351071e1" z3="7.825630225967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721954998874e1" y3="1.982884275634e1" z3="5.561331527743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967900398182e1" y3="1.703741246640e1" z3="2.379905198666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845066271383e1" y3="1.774066605488e1" z3="3.130167113288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844625673450e1" y3="1.915050956665e1" z3="2.268648720338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967511930565e1" y3="1.987016048535e1" z3="2.070864029743e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.079744000689e-1" y3="1.644352576060e1" z3="-1.535068725293e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682287877069e0" y3="1.731389575717e1" z3="-1.445327794426e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302124655676e1" y3="1.736987199618e1" z3="-1.511828622750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419736417053e0" y3="1.401805512057e1" z3="-1.473809938739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045975753667e1" y3="1.515372234325e1" z3="-1.380691913470e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658535117619e1" y3="1.312970757760e1" z3="-1.312818877454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.244235300449e0" y3="9.896214896282e0" z3="-1.380271470505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.911020471144e0" y3="8.952076122474e0" z3="-1.531148905990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348091204150e1" y3="9.937889601219e0" z3="-1.431473679829e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.136961563966e0" y3="8.789391758361e0" z3="-1.511896127252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047104313015e1" y3="8.785258193210e0" z3="-1.502867418390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776371254692e1" y3="6.721225467111e0" z3="-1.337380473400e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860144387095e0" y3="2.581074356733e0" z3="-1.443137945707e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504070989835e0" y3="2.589052181310e0" z3="-1.407468505581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406451349853e1" y3="2.560768875432e0" z3="-1.353907827526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304820424620e0" y3="1.477214098471e0" z3="-1.405146834014e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.646713124270e0" y3="1.502131991622e0" z3="-1.394900064943e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662037986828e1" y3="3.595871724514e-1" z3="-1.503463871734e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0151,.0624;-1.1892,.6933,-.0048;-1.1741,2.1363,-.2532;.0258,2.8907,.0716;2.5074,-.0046,.1278;1.271,.6944,-.1842;1.2743,2.1955,-.109;2.5122,2.8702,.2152;4.9402,.0014,.1321;3.7055,.7116,.0912;3.6837,2.1368,.1047;4.9033,2.8838,-.1034;7.3595,-.0299,.0278;6.1686,.6785,.0094;6.198,2.1284,-.2294;7.3931,2.8623,.1201;9.8718,-.0184,.1108;8.6206,.6754,-.2;8.6322,2.1486,-.0248;9.8616,2.8423,.2998;12.3021,-.0161,.2597;11.062,.6905,.2271;11.0639,2.1329,.2824;12.2693,2.8605,.2683;14.7252,.0064,.012;13.52,.6861,.1505;13.4852,2.1366,-.0761;14.7586,2.8975,-.091;17.2515,-.014,-.2467;15.9535,.7463,-.2821;15.9964,2.1652,.0356;17.192,2.8329,.1403;19.6967,.0174,.0903;18.4693,.7397,.0257;18.424,2.1152,.0713;19.6404,2.8736,-.1399;.0121,4.2556,.2544;-1.234,4.9694,.2533;-1.2274,6.3948,.3133;-.0033,7.0996,.3446;2.4957,4.284,.3664;1.2523,4.9894,.3668;1.2379,6.3874,.3827;2.4726,7.1214,.3387;4.9385,4.2927,.2532;3.72,4.9914,.3833;3.7277,6.4137,.2994;4.9329,7.0783,.0824;7.3893,4.2375,.2627;6.1563,4.9662,.2585;6.1699,6.3895,.1799;7.3941,7.0593,.0764;9.8432,4.25,.4018;8.6164,4.959,.3629;8.6158,6.3659,.2473;9.8492,7.0611,.1906;12.2854,4.2559,.3597;11.0665,4.9663,.4318;11.0503,6.3847,.3494;12.2919,7.1071,.3087;14.7457,4.307,.2428;13.5272,4.9827,.3491;13.5217,6.3903,.4083;14.7522,7.0951,.3686;17.2143,4.2697,.187;15.9757,4.9884,.2484;15.9611,6.3879,.2856;17.1643,7.116,-.0643;19.667,4.2868,.181;18.426,4.9493,.1709;18.4611,6.3734,-.1125;19.6899,7.1045,.144;-.0243,8.492,.2011;-1.2249,9.2147,.1946;-1.2275,10.6489,.1936;-.0146,11.3791,.0931;2.4569,8.4877,.1766;1.2189,9.1889,-.0562;1.2433,10.669,-.1566;2.5098,11.3517,.1627;4.9188,8.4785,-.3314;3.6513,9.2271,-.2124;3.7086,10.6581,.098;4.9321,11.3396,.2808;7.4321,8.4935,-.218;6.1759,9.2645,-.3279;6.1699,10.6612,.1363;7.3809,11.3349,.2946;9.8514,8.472,-.1871;8.6461,9.2412,.0477;8.6298,10.6122,.2049;9.8675,11.341,.2432;12.3159,8.4605,.0451;11.1207,9.225,-.2797;11.0852,10.6623,.0526;12.2875,11.3593,.1558;14.7788,8.4943,.1221;13.5481,9.1456,-.2151;13.5285,10.6982,-.2081;14.7737,11.3751,.0589;17.2073,8.5472,.1558;15.9752,9.2258,.1009;15.9844,10.6534,.0529;17.2214,11.3265,.159;19.6652,8.5049,.1734;18.4252,9.2192,.1928;18.4319,10.6417,.2581;19.673,11.3531,.2676;.0055,12.7573,.0955;-1.2014,13.4924,.1949;-1.2198,14.8941,.0566;-.0115,15.6032,-.3636;2.511,12.7436,.2687;1.2848,13.4243,-.1382;1.2891,14.8888,-.3431;2.497,15.609,.0569;4.9329,12.7539,.4411;3.7065,13.4625,.3571;3.6924,14.8957,.2522;4.9206,15.6011,.2661;7.3964,12.759,.4218;6.167,13.4682,.4427;6.1607,14.8823,.31;7.3814,15.561,.139;9.8691,12.7561,.3057;8.6191,13.4685,.3306;8.5914,14.866,.1768;9.8208,15.5941,-.1574;12.3011,12.7554,.3715;11.0842,13.4516,.2947;11.1054,14.8603,-.0629;12.3479,15.5866,.0564;14.7314,12.7743,.235;13.5374,13.4761,.3728;13.5301,14.9112,.2415;14.7828,15.6324,.2043;17.2448,12.7623,-.0636;15.9545,13.5126,-.0561;16.0013,14.9405,.2023;17.2275,15.6056,.2574;19.6831,12.7765,.2853;18.4746,13.4888,.224;18.4656,14.8851,.2573;19.6884,15.6004,.2058;-.0015,17.082,-.2184;-1.2346,17.7512,.174;-1.2142,19.161,.2385;.0226,19.8637,.1922;2.4736,17.0119,.1278;1.263,17.7529,.0634;1.2592,19.1334,.2018;2.4926,19.8569,.2458;4.9044,16.9988,.1758;3.7007,17.7179,.2225;3.7047,19.1445,.2407;4.9347,19.855,.1855;7.4057,16.9837,-.2217;6.1173,17.7241,-.1604;6.1486,19.1557,.0849;7.3647,19.8366,.0681;9.8537,17.0489,.0067;8.6391,17.7411,.009;8.6192,19.135,.0564;9.8498,19.837,.138;12.3108,16.9979,-.3048;11.0682,17.7293,-.0311;11.0764,19.1284,.1063;12.3138,19.844,.1457;14.8043,17.0258,.1375;13.5969,17.7479,-.2184;13.5483,19.1752,.0403;14.7617,19.8669,.0354;17.2312,17.0189,.321;16.0106,17.7313,.234;16.0114,19.1493,.0783;17.2195,19.8288,.0556;19.679,17.0374,.238;18.4507,17.7407,.313;18.4463,19.1505,.2269;19.6751,19.8702,.2071;-.108,16.4435,-1.5351;6.6823,17.3139,-1.4453;13.0212,17.3699,-1.5118;1.4197,14.0181,-1.4738;10.4598,15.1537,-1.3807;16.5854,13.1297,-1.3128;1.2442,9.8962,-1.3803;6.911,8.9521,-1.5311;13.4809,9.9379,-1.4315;4.137,8.7894,-1.5119;10.471,8.7853,-1.5029;17.7637,6.7212,-1.3374;-1.8601,2.5811,-1.4431;5.5041,2.5891,-1.4075;14.0645,2.5608,-1.3539;1.3048,1.4772,-1.4051;8.6467,1.5021,-1.3949;16.6204,.3596,-1.5035;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="86">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.515556313202e-2" y3="-1.506385992218e-2" z3="6.237849951862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189226638502e0" y3="6.932501329638e-1" z3="-4.753387735907e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.174063328094e0" y3="2.136287022413e0" z3="-2.531848184320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.583086631988e-2" y3="2.890689188720e0" z3="7.159175788524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507383070807e0" y3="-4.647568683066e-3" z3="1.278456979122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270953458244e0" y3="6.943946864353e-1" z3="-1.842482113565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274273354765e0" y3="2.195492914664e0" z3="-1.090076545378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512198037125e0" y3="2.870202410165e0" z3="2.152443314280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.940200982994e0" y3="1.424405908946e-3" z3="1.321122500900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705498679900e0" y3="7.116471999698e-1" z3="9.123937231028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683679696606e0" y3="2.136765804406e0" z3="1.046889741469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903327557414e0" y3="2.883826646480e0" z3="-1.033674692011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359537713672e0" y3="-2.986086244591e-2" z3="2.784622371375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168628620222e0" y3="6.784520959500e-1" z3="9.433701326664e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197972775155e0" y3="2.128366450174e0" z3="-2.293687177843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393135321874e0" y3="2.862254165794e0" z3="1.200922857926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871806530981e0" y3="-1.840952780050e-2" z3="1.107718906958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620583126681e0" y3="6.754007509247e-1" z3="-1.999592375602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632239260437e0" y3="2.148558596275e0" z3="-2.476199825941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861550237486e0" y3="2.842345956534e0" z3="2.998109874877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230209561539e1" y3="-1.609186211314e-2" z3="2.596545232292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106199099671e1" y3="6.904690147177e-1" z3="2.270722726822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106391788527e1" y3="2.132905920042e0" z3="2.824238711045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226931743468e1" y3="2.860518650347e0" z3="2.683447560906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472517711097e1" y3="6.361574898181e-3" z3="1.199107155474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351995547120e1" y3="6.861364024508e-1" z3="1.504965929384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348517290170e1" y3="2.136629124854e0" z3="-7.614001332547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475859321733e1" y3="2.897462444035e0" z3="-9.097859500257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725147588759e1" y3="-1.403660727641e-2" z3="-2.466935342947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595354576267e1" y3="7.463048433330e-1" z3="-2.821336769572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599642594316e1" y3="2.165232533321e0" z3="3.563387102179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719195854308e1" y3="2.832895071988e0" z3="1.403173528860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969670471324e1" y3="1.740899182373e-2" z3="9.034994893649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846932451871e1" y3="7.397051929646e-1" z3="2.566943458643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842397548210e1" y3="2.115210884503e0" z3="7.125738845600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964044132439e1" y3="2.873621620587e0" z3="-1.399371802983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.206898249004e-2" y3="4.255621380747e0" z3="2.543576554459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233985705788e0" y3="4.969435339296e0" z3="2.532771385559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227433002896e0" y3="6.394780450348e0" z3="3.132661102340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.332219004190e-3" y3="7.099606485459e0" z3="3.445514114919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495718946029e0" y3="4.284034204919e0" z3="3.664094372886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252291827058e0" y3="4.989377062891e0" z3="3.667764330843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237874759782e0" y3="6.387399490409e0" z3="3.826540837449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472614194121e0" y3="7.121447049006e0" z3="3.386570420372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938529815660e0" y3="4.292713742293e0" z3="2.532227762760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720032885847e0" y3="4.991427781390e0" z3="3.832521306634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727724818350e0" y3="6.413653485456e0" z3="2.994131599944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932852094732e0" y3="7.078337180185e0" z3="8.239510517147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389251660882e0" y3="4.237469333834e0" z3="2.626904624849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156269776515e0" y3="4.966234690975e0" z3="2.584733878184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169897486331e0" y3="6.389539543565e0" z3="1.798939513847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394104116529e0" y3="7.059285183132e0" z3="7.641181148013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843171138210e0" y3="4.250048366384e0" z3="4.017610693886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616421332400e0" y3="4.958951307484e0" z3="3.628854458351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615819371503e0" y3="6.365905129670e0" z3="2.473031730277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849181773920e0" y3="7.061106272908e0" z3="1.906390080535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228540410526e1" y3="4.255913382549e0" z3="3.597082784026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646044269e1" y3="4.966254903686e0" z3="4.318494846694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105030327289e1" y3="6.384749223935e0" z3="3.493602926992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229187614392e1" y3="7.107117879078e0" z3="3.087093221285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474567127296e1" y3="4.306967411138e0" z3="2.428037825542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352721676768e1" y3="4.982725628302e0" z3="3.491291888807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352168282763e1" y3="6.390311799462e0" z3="4.083244685557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475222262346e1" y3="7.095073934519e0" z3="3.685618321981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721429455837e1" y3="4.269655153674e0" z3="1.869748623873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597567722000e1" y3="4.988395980979e0" z3="2.483801790280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596112946344e1" y3="6.387879012752e0" z3="2.856114351203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716430918161e1" y3="7.115992599662e0" z3="-6.434585175933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966699571681e1" y3="4.286787438888e0" z3="1.809533368013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604196961e1" y3="4.949346392004e0" z3="1.709357264663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846109537168e1" y3="6.373437927749e0" z3="-1.124665543630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968987312508e1" y3="7.104455077895e0" z3="1.439673071776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.433907998722e-2" y3="8.492017649793e0" z3="2.010540901257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224930007020e0" y3="9.214655621977e0" z3="1.946457934211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227522375088e0" y3="1.064885908756e1" z3="1.935785593715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.464993934159e-2" y3="1.137910808607e1" z3="9.308736045608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456897337249e0" y3="8.487659157504e0" z3="1.765520993215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218941925608e0" y3="9.188923241252e0" z3="-5.623876377139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243264088424e0" y3="1.066899845333e1" z3="-1.565872662135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509838313154e0" y3="1.135165159652e1" z3="1.626885763519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918840103912e0" y3="8.478475435720e0" z3="-3.314327589258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651279435756e0" y3="9.227051339562e0" z3="-2.123606762970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708564560133e0" y3="1.065806701886e1" z3="9.798315579603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932110732990e0" y3="1.133961987204e1" z3="2.807680934507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.432132052952e0" y3="8.493458484786e0" z3="-2.179785296810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175935019202e0" y3="9.264481376124e0" z3="-3.278838698170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169877955038e0" y3="1.066115105189e1" z3="1.362935301806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380879494495e0" y3="1.133494127939e1" z3="2.945756255264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851441505142e0" y3="8.471997692718e0" z3="-1.870567572253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646053695676e0" y3="9.241186776767e0" z3="4.769712757315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629798773228e0" y3="1.061222052402e1" z3="2.048589460705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867537598575e0" y3="1.134104657723e1" z3="2.432013110626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231591190589e1" y3="8.460511172690e0" z3="4.508275947254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.112071512705e1" y3="9.225031696881e0" z3="-2.797149385569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108520926430e1" y3="1.066228076990e1" z3="5.261130247740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228753328234e1" y3="1.135930279561e1" z3="1.557746612124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477879452911e1" y3="8.494311524350e0" z3="1.221141939307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354813366513e1" y3="9.145649122938e0" z3="-2.150568063967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352854834835e1" y3="1.069820094598e1" z3="-2.080604605556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477365127468e1" y3="1.137514960307e1" z3="5.891194901897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720726392445e1" y3="8.547203730128e0" z3="1.558329752368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597522438523e1" y3="9.225763008417e0" z3="1.009233773219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598439049011e1" y3="1.065339465559e1" z3="5.294956554603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722136198911e1" y3="1.132648399999e1" z3="1.589865081786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966521997413e1" y3="8.504852938848e0" z3="1.733698787752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842517869380e1" y3="9.219213686679e0" z3="1.928279830474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843194153447e1" y3="1.064168530698e1" z3="2.580929892138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967298369730e1" y3="1.135307400093e1" z3="2.676487761360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.480701334801e-3" y3="1.275732587845e1" z3="9.550970390913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201367086101e0" y3="1.349239645512e1" z3="1.948892512456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219795618103e0" y3="1.489410694104e1" z3="5.660771794878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.147940410043e-2" y3="1.560316089007e1" z3="-3.635561859344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511014065915e0" y3="1.274359700511e1" z3="2.687019009493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284848829646e0" y3="1.342427715550e1" z3="-1.381843261943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.289111205599e0" y3="1.488883266389e1" z3="-3.431382275750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497010761593e0" y3="1.560898043849e1" z3="5.686674659798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932903008724e0" y3="1.275392427722e1" z3="4.411224071652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706549221295e0" y3="1.346250278693e1" z3="3.570842142267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692443251003e0" y3="1.489570383619e1" z3="2.521551975639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920623515451e0" y3="1.560114832314e1" z3="2.660742613703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396421987332e0" y3="1.275897974698e1" z3="4.217806802708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167046075862e0" y3="1.346824591024e1" z3="4.427048422403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160717378186e0" y3="1.488230574295e1" z3="3.100264882907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381392204050e0" y3="1.556098212304e1" z3="1.389585385988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869136197081e0" y3="1.275609190207e1" z3="3.057337543481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619148012434e0" y3="1.346853192935e1" z3="3.306075963218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591384515337e0" y3="1.486597826290e1" z3="1.768478487592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820839687020e0" y3="1.559409512890e1" z3="-1.573706913403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230110226548e1" y3="1.275543463762e1" z3="3.714883576537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108418700010e1" y3="1.345156645585e1" z3="2.946508996822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110536256921e1" y3="1.486025116940e1" z3="-6.285055913199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234790677830e1" y3="1.558655901433e1" z3="5.643770384131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473137322205e1" y3="1.277427368781e1" z3="2.350449710396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353736395806e1" y3="1.347609634359e1" z3="3.728073049261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353009397626e1" y3="1.491117331337e1" z3="2.415285012785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478280426627e1" y3="1.563236568021e1" z3="2.043388083058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724481301058e1" y3="1.276230092160e1" z3="-6.359069536898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595453352369e1" y3="1.351259486170e1" z3="-5.608677357822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600133783638e1" y3="1.494050651276e1" z3="2.022690741418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722748095989e1" y3="1.560560182882e1" z3="2.574283422049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968308883336e1" y3="1.277647993573e1" z3="2.853438349405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847464939979e1" y3="1.348875144960e1" z3="2.239885520286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846555357986e1" y3="1.488505468168e1" z3="2.572904647968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968844465316e1" y3="1.560042089150e1" z3="2.058468016608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.453888347923e-3" y3="1.708195715392e1" z3="-2.184389340456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234573679263e0" y3="1.775120679837e1" z3="1.740254324413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214237287348e0" y3="1.916103714556e1" z3="2.384983793448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.259571881705e-2" y3="1.986368382604e1" z3="1.921858200451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473609002861e0" y3="1.701190091080e1" z3="1.278442170203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263027337058e0" y3="1.775290895562e1" z3="6.344477416845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259179072803e0" y3="1.913340028187e1" z3="2.018288754776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492551973114e0" y3="1.985690794052e1" z3="2.457583330066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904363657999e0" y3="1.699879863654e1" z3="1.757865233950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700710307387e0" y3="1.771792123988e1" z3="2.224642849165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704747337699e0" y3="1.914445133316e1" z3="2.406867177179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934749546226e0" y3="1.985502380623e1" z3="1.855104253740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405726005467e0" y3="1.698369336898e1" z3="-2.217262983063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117341167740e0" y3="1.772412761607e1" z3="-1.603977983909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148632149976e0" y3="1.915574113840e1" z3="8.487243675578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364664009634e0" y3="1.983657695695e1" z3="6.811319607850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853725988214e0" y3="1.704890072830e1" z3="6.684612811054e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639058377892e0" y3="1.774108844443e1" z3="9.015157483418e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619238073841e0" y3="1.913499906011e1" z3="5.643458045835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849760151315e0" y3="1.983696406362e1" z3="1.380131071095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231083218474e1" y3="1.699791288664e1" z3="-3.048484195647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106820662801e1" y3="1.772925030238e1" z3="-3.107187034946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107643181894e1" y3="1.912843635041e1" z3="1.062699786654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231383709829e1" y3="1.984401403888e1" z3="1.457290255757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480425597442e1" y3="1.702581199040e1" z3="1.374604991417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.359693322988e1" y3="1.774788965407e1" z3="-2.183926020309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354833954538e1" y3="1.917516239452e1" z3="4.029675107233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476173387154e1" y3="1.986685587103e1" z3="3.540122778656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723123606890e1" y3="1.701889501687e1" z3="3.209604386110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601055675008e1" y3="1.773131258428e1" z3="2.340121232000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601135845798e1" y3="1.914932351071e1" z3="7.825630225967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721954998874e1" y3="1.982884275634e1" z3="5.561331527743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967900398182e1" y3="1.703741246640e1" z3="2.379905198666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845066271383e1" y3="1.774066605488e1" z3="3.130167113288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844625673450e1" y3="1.915050956665e1" z3="2.268648720338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967511930565e1" y3="1.987016048535e1" z3="2.070864029743e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.079744000689e-1" y3="1.644352576060e1" z3="-1.535068725293e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682287877069e0" y3="1.731389575717e1" z3="-1.445327794426e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302124655676e1" y3="1.736987199618e1" z3="-1.511828622750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419736417053e0" y3="1.401805512057e1" z3="-1.473809938739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045975753667e1" y3="1.515372234325e1" z3="-1.380691913470e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658535117619e1" y3="1.312970757760e1" z3="-1.312818877454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.244235300449e0" y3="9.896214896282e0" z3="-1.380271470505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.911020471144e0" y3="8.952076122474e0" z3="-1.531148905990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348091204150e1" y3="9.937889601219e0" z3="-1.431473679829e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.136961563966e0" y3="8.789391758361e0" z3="-1.511896127252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.047104313015e1" y3="8.785258193210e0" z3="-1.502867418390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776371254692e1" y3="6.721225467111e0" z3="-1.337380473400e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860144387095e0" y3="2.581074356733e0" z3="-1.443137945707e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504070989835e0" y3="2.589052181310e0" z3="-1.407468505581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406451349853e1" y3="2.560768875432e0" z3="-1.353907827526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304820424620e0" y3="1.477214098471e0" z3="-1.405146834014e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.646713124270e0" y3="1.502131991622e0" z3="-1.394900064943e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662037986828e1" y3="3.595871724514e-1" z3="-1.503463871734e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0151,.0624;-1.1892,.6933,-.0048;-1.1741,2.1363,-.2532;.0258,2.8907,.0716;2.5074,-.0046,.1278;1.271,.6944,-.1842;1.2743,2.1955,-.109;2.5122,2.8702,.2152;4.9402,.0014,.1321;3.7055,.7116,.0912;3.6837,2.1368,.1047;4.9033,2.8838,-.1034;7.3595,-.0299,.0278;6.1686,.6785,.0094;6.198,2.1284,-.2294;7.3931,2.8623,.1201;9.8718,-.0184,.1108;8.6206,.6754,-.2;8.6322,2.1486,-.0248;9.8616,2.8423,.2998;12.3021,-.0161,.2597;11.062,.6905,.2271;11.0639,2.1329,.2824;12.2693,2.8605,.2683;14.7252,.0064,.012;13.52,.6861,.1505;13.4852,2.1366,-.0761;14.7586,2.8975,-.091;17.2515,-.014,-.2467;15.9535,.7463,-.2821;15.9964,2.1652,.0356;17.192,2.8329,.1403;19.6967,.0174,.0903;18.4693,.7397,.0257;18.424,2.1152,.0713;19.6404,2.8736,-.1399;.0121,4.2556,.2544;-1.234,4.9694,.2533;-1.2274,6.3948,.3133;-.0033,7.0996,.3446;2.4957,4.284,.3664;1.2523,4.9894,.3668;1.2379,6.3874,.3827;2.4726,7.1214,.3387;4.9385,4.2927,.2532;3.72,4.9914,.3833;3.7277,6.4137,.2994;4.9329,7.0783,.0824;7.3893,4.2375,.2627;6.1563,4.9662,.2585;6.1699,6.3895,.1799;7.3941,7.0593,.0764;9.8432,4.25,.4018;8.6164,4.959,.3629;8.6158,6.3659,.2473;9.8492,7.0611,.1906;12.2854,4.2559,.3597;11.0665,4.9663,.4318;11.0503,6.3847,.3494;12.2919,7.1071,.3087;14.7457,4.307,.2428;13.5272,4.9827,.3491;13.5217,6.3903,.4083;14.7522,7.0951,.3686;17.2143,4.2697,.187;15.9757,4.9884,.2484;15.9611,6.3879,.2856;17.1643,7.116,-.0643;19.667,4.2868,.181;18.426,4.9493,.1709;18.4611,6.3734,-.1125;19.6899,7.1045,.144;-.0243,8.492,.2011;-1.2249,9.2147,.1946;-1.2275,10.6489,.1936;-.0146,11.3791,.0931;2.4569,8.4877,.1766;1.2189,9.1889,-.0562;1.2433,10.669,-.1566;2.5098,11.3517,.1627;4.9188,8.4785,-.3314;3.6513,9.2271,-.2124;3.7086,10.6581,.098;4.9321,11.3396,.2808;7.4321,8.4935,-.218;6.1759,9.2645,-.3279;6.1699,10.6612,.1363;7.3809,11.3349,.2946;9.8514,8.472,-.1871;8.6461,9.2412,.0477;8.6298,10.6122,.2049;9.8675,11.341,.2432;12.3159,8.4605,.0451;11.1207,9.225,-.2797;11.0852,10.6623,.0526;12.2875,11.3593,.1558;14.7788,8.4943,.1221;13.5481,9.1456,-.2151;13.5285,10.6982,-.2081;14.7737,11.3751,.0589;17.2073,8.5472,.1558;15.9752,9.2258,.1009;15.9844,10.6534,.0529;17.2214,11.3265,.159;19.6652,8.5049,.1734;18.4252,9.2192,.1928;18.4319,10.6417,.2581;19.673,11.3531,.2676;.0055,12.7573,.0955;-1.2014,13.4924,.1949;-1.2198,14.8941,.0566;-.0115,15.6032,-.3636;2.511,12.7436,.2687;1.2848,13.4243,-.1382;1.2891,14.8888,-.3431;2.497,15.609,.0569;4.9329,12.7539,.4411;3.7065,13.4625,.3571;3.6924,14.8957,.2522;4.9206,15.6011,.2661;7.3964,12.759,.4218;6.167,13.4682,.4427;6.1607,14.8823,.31;7.3814,15.561,.139;9.8691,12.7561,.3057;8.6191,13.4685,.3306;8.5914,14.866,.1768;9.8208,15.5941,-.1574;12.3011,12.7554,.3715;11.0842,13.4516,.2947;11.1054,14.8603,-.0629;12.3479,15.5866,.0564;14.7314,12.7743,.235;13.5374,13.4761,.3728;13.5301,14.9112,.2415;14.7828,15.6324,.2043;17.2448,12.7623,-.0636;15.9545,13.5126,-.0561;16.0013,14.9405,.2023;17.2275,15.6056,.2574;19.6831,12.7765,.2853;18.4746,13.4888,.224;18.4656,14.8851,.2573;19.6884,15.6004,.2058;-.0015,17.082,-.2184;-1.2346,17.7512,.174;-1.2142,19.161,.2385;.0226,19.8637,.1922;2.4736,17.0119,.1278;1.263,17.7529,.0634;1.2592,19.1334,.2018;2.4926,19.8569,.2458;4.9044,16.9988,.1758;3.7007,17.7179,.2225;3.7047,19.1445,.2407;4.9347,19.855,.1855;7.4057,16.9837,-.2217;6.1173,17.7241,-.1604;6.1486,19.1557,.0849;7.3647,19.8366,.0681;9.8537,17.0489,.0067;8.6391,17.7411,.009;8.6192,19.135,.0564;9.8498,19.837,.138;12.3108,16.9979,-.3048;11.0682,17.7293,-.0311;11.0764,19.1284,.1063;12.3138,19.844,.1457;14.8043,17.0258,.1375;13.5969,17.7479,-.2184;13.5483,19.1752,.0403;14.7617,19.8669,.0354;17.2312,17.0189,.321;16.0106,17.7313,.234;16.0114,19.1493,.0783;17.2195,19.8288,.0556;19.679,17.0374,.238;18.4507,17.7407,.313;18.4463,19.1505,.2269;19.6751,19.8702,.2071;-.108,16.4435,-1.5351;6.6823,17.3139,-1.4453;13.0212,17.3699,-1.5118;1.4197,14.0181,-1.4738;10.4598,15.1537,-1.3807;16.5854,13.1297,-1.3128;1.2442,9.8962,-1.3803;6.911,8.9521,-1.5311;13.4809,9.9379,-1.4315;4.137,8.7894,-1.5119;10.471,8.7853,-1.5029;17.7637,6.7212,-1.3374;-1.8601,2.5811,-1.4431;5.5041,2.5891,-1.4075;14.0645,2.5608,-1.3539;1.3048,1.4772,-1.4051;8.6467,1.5021,-1.3949;16.6204,.3596,-1.5035;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.0810924</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3743472</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284449</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35913.5754229</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.4907053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.3895615</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.1738815</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1788363</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9646660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.2221102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9936024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9681455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5226346</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0516139</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9863255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6174442</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6324863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0233659</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3404413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0247808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0246004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2492604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3454868</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0228672</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1962885</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7338624</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0254849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1893498</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9207697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274725</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1852645</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0613308</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278598</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1800950</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1687082</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275273</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1808235</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1650484</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268152</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1816343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1825005</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268604</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1818685</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1748545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0267932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1805093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1789020</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0267755</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1785075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1812568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1774756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1784719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268621</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1763810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1763239</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0269136</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.176895</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.290322082024e-2 -1.140832040209e-1 -4.234828312465e-2 -9.778409159656e-2 -1.419066332453e-1 2.579510209433e-2 6.689548744744e-2 -2.888627490037e-2 -4.800062885956e-3 7.004446395550e-2 8.760275284025e-2 -3.564694177834e-2 -1.092686499243e-2 -1.448722367934e-1 -9.033186893064e-2 -6.394729175152e-2 -1.376511745009e-1 5.594652351872e-2 4.399501559786e-2 -1.695068330589e-1 -9.592570367014e-2 1.950921362094e-3 6.299339417632e-2 8.088080659107e-3 6.538602634593e-2 7.540327515051e-2 -8.642439720680e-2 -6.936017003891e-2 1.168463595527e-1 8.257708010085e-2 -5.702072528211e-2 7.338433421997e-2 3.160689117509e-2 -2.361270060345e-3 -7.881295653740e-3 -5.966567278796e-2 4.378029072783e-2 8.180786147532e-2 -7.537980514286e-2 -3.077316582631e-2 6.670994292762e-2 -8.834089135615e-2 -1.153736294201e-1 -3.418854613776e-2 3.625380974024e-2 4.723525408573e-2 2.230371209783e-3 9.189903324025e-2 -2.530436535440e-2 5.282849555810e-2 
-3.782115030358e-2 1.261341519243e-1 -6.587738908719e-2 6.158928831966e-2 3.161754473265e-2 6.170095437618e-1 -4.701693992210e-1 -7.977330784511e-3 1.323676278411e-2 6.161032900245e-2 3.350686110599e-2 3.710749138509e-2 -1.481368114021e-1 -3.113978484626e-2 8.184826557245e-2 -7.009861404195e-2 -4.001532812193e-2 6.275393648144e-2 3.695522852349e-2 -3.446931079305e-2 -9.088149476276e-2 1.956634591141e-2 -1.813668054135e-2 1.240178949367e-1 -1.239916861806e-2 6.433519074962e-2 -4.814774954389e-3 -1.087641368032e-1 3.992579986247e-2 -6.068384231320e-2 -2.624745237038e-2 -1.259178751830e-1 -1.502900654750e-1 1.419095646279e-2 -1.320598500066e-2 2.438256940652e-2 3.000632438935e-2 -1.543261935381e-1 2.928014772874e-2 5.792303234955e-2 1.242391021214e-1 -9.644760384500e-2 -8.113782789041e-2 -2.356107390051e-2 4.843182457670e-2 2.369803591725e-3 4.266221391654e-2 -2.539739127267e-2 -2.624874919148e-3 -1.325359898696e-2 -4.253434067553e-2 -8.854219925729e-2 -6.509092894190e-2 -1.526480668753e-1 -4.304579959979e-2 
8.965360025452e-2 -1.332225850236e-1 -7.409069943640e-2 3.070347988272e-2 4.365460320198e-2 1.980590333891e-2 1.325677440571e-2 -4.282157939865e-2 1.268187188769e-1 -4.689209376092e-2 -4.415054199654e-2 -6.259335912350e-2 1.196265891673e-1 2.557450086720e-2 -1.025809930172e-2 -2.469463281029e-2 -2.940524943135e-2 -6.020714104447e-2 5.526031811973e-2 -9.296512134053e-3 2.442183106772e-2 6.926758263165e-2 -1.417352229259e-1 1.670697882247e-1 6.848035575193e-2 -4.287951728965e-2 -1.776924944570e-1 -7.576804272265e-2 1.751069042176e-2 -5.167132585183e-2 -6.313233034985e-2 1.675620487738e-2 3.971124975102e-3 8.548228020388e-2 -1.142054472350e-1 1.604070116642e-1 2.263328790903e-2 2.323640738746e-2 2.076425993462e-3 -6.157570818076e-2 6.925031255928e-2 4.507215273223e-2 -7.987471926383e-2 2.777008207189e-2 8.595389007853e-2 -8.588992067771e-4 -2.639769896569e-2 -7.536864283230e-2 -2.274526344802e-2 1.699254575377e-1 -1.169572822029e-1 3.459165064889e-2 -1.256366186662e-2 1.034876525193e-1 4.004286850040e-2 
-6.820847741643e-2 -4.564624583717e-2 -1.078304608805e-1 -6.834386869350e-2 2.597710863256e-2 6.480141145918e-3 -4.387539663504e-2 -1.678903527263e-1 -1.440620042072e-2 -4.678073666398e-2 3.660617821155e-2 -6.421273671501e-2 -3.848863210640e-2 1.250007696330e-1 3.425387401043e-2 -5.073734171179e-2 2.197097535115e-2 3.196653481997e-2 1.680368930745e-1 7.382055611963e-2 9.079759797857e-2 -8.834331533932e-3 1.584655202147e-2 4.212852558717e-2 7.043525316383e-2 1.001725999646e-1 1.521800052020e-1 3.481192085915e-2 2.106384801916e-2 -2.282807112374e-2 7.186047501278e-2 -1.333352460554e-1 -3.311787593266e-2 1.517150371261e-2 -4.844900425018e-2 1.529029450559e-2 -9.666641409896e-3 7.969294298616e-2 2.287163519064e-2 -1.443333317747e-2 -4.030640110486e-4 -2.117279731159e-2 7.901155862141e-2 -1.375538462954e-1 6.184592666852e-2 -1.115771041258e-1 -4.843615846466e-2 -9.568291373989e-3 -4.553383286968e-2 1.486566168991e-2 1.222153973404e-3 -3.050574203337e-2 4.911661012406e-2 -9.310502727506e-2 2.397194285014e-2 
1.502010753707e-1 -3.575406556682e-2 1.019071316118e-1 1.358032838288e-1 -7.147215365737e-2 4.619541702684e-2 -8.024479530472e-3 5.611045420849e-2 5.322771176258e-2 -2.033009405215e-2 2.923263162837e-2 -1.261209651609e-1 1.106965186097e-1 3.937451346516e-2 7.152933320369e-2 -5.785183139795e-2 -7.703526877798e-2 -3.871706457260e-2 -1.885689620783e-1 -9.702149023838e-3 -5.731354844819e-2 7.959973407567e-2 -1.261924055027e-1 1.230745724703e-1 -1.132461368530e-1 -7.489721011429e-2 7.030805485527e-2 7.290650671471e-2 2.009081814326e-2 -4.415625932682e-2 1.991975012334e-1 -2.322628950899e-2 -6.618688193893e-3 1.070462545695e-1 1.375776812553e-2 8.519768435451e-2 -3.937738812171e-2 -4.768948514696e-2 7.778136269235e-2 -2.833938610822e-3 -7.876437000505e-2 2.710537668844e-2 5.170625409314e-2 7.588519513903e-2 -1.150446466117e-1 -1.084837459271e-1 4.172907564188e-3 -1.779486368307e-1 -2.303466716499e-2 -7.848856711652e-2 1.801782511791e-1 -9.839535626500e-2 -1.921920946321e-1 8.405542120716e-2 1.690381495452e-1 
-2.570983509626e-2 -7.896998178630e-2 -9.438893780654e-2 7.919104856495e-2 -1.372189426195e-1 -1.145314779741e-1 1.455603399650e-2 1.037326059924e-1 1.453103206954e-4 -1.046057160655e-1 -6.433206991152e-2 7.534107654861e-2 1.143009702104e-1 2.635603688315e-2 -7.508842560095e-2 -7.770565826501e-2 1.309761090555e-1 4.020680766300e-2 1.173442785984e-1 7.405924216137e-2 -7.578601810625e-2 1.436597980057e-2 -5.538590012205e-2 -2.839765586620e-2 -2.275208802737e-2 1.773398180855e-2 -2.731031696004e-2 8.603000754377e-3 4.380949548421e-2 2.945609034842e-2 1.200718612346e-2 4.174230869710e-2 -9.140235109069e-2 8.259978764294e-2 6.271463535873e-2 1.018005983332e-1 -7.151399877370e-2 1.589561943624e-1 9.928046141053e-2 -7.817049013789e-4 -7.499407332924e-2 -5.126586402643e-2 -6.988769161755e-2 1.374634062448e-1 8.778564605467e-2 3.616123206333e-2 2.115803256763e-3 1.053319199490e-1 -1.056060639316e-1 3.052564541822e-2 -3.505516153402e-2 6.871075862118e-2 9.159285178013e-3 7.574063254283e-3 -8.699690026962e-2 
-1.302573010649e-1 -2.175365559014e-2 -8.917256025507e-3 -5.321709840986e-2 -3.328037904815e-3 -3.777313463818e-2 -4.887935383616e-2 -5.984098005251e-2 5.316953734551e-2 5.764419502791e-3 1.287675861091e-1 -1.215291647867e-1 1.511311654261e-1 -1.686770354314e-1 -2.790356588460e-1 1.544185385163e-1 -2.245512187487e-2 -3.753427360486e-2 1.283159319587e-2 4.408215429038e-1 -6.666284523612e-3 -3.620096904243e-3 -1.249637513392e-1 -4.646525822176e-2 7.865302342491e-2 -8.309567133713e-2 7.281353826100e-2 3.813968764902e-2 -5.280148196091e-4 -5.244481073063e-2 3.670835423408e-2 9.814240944551e-2 -1.344129383646e-3 6.004072924116e-3 -8.501538719307e-3 -6.634924967863e-2 1.299993869602e-2 -6.672994212880e-2 -1.186927262314e-2 3.070525722928e-2 -4.300829714619e-2 1.145209544997e-1 2.120931442132e-2 4.787300319890e-2 2.566983645379e-2 -8.334428098107e-2 8.902100325114e-2 -1.732327146260e-1 -1.503775597091e-1 4.930497648047e-2 -9.300247407146e-2 5.311770920777e-2 1.995998124145e-2 -7.507433926449e-2 -4.678955192008e-2 
6.130884475159e-2 2.265684123566e-2 1.268517422091e-2 -1.746967799400e-1 8.198544567078e-2 5.762926621218e-2 -1.503916781249e-2 -1.488056560469e-1 -2.584972130837e-1 9.963022481092e-3 -5.654291976308e-2 -9.090358616771e-2 -7.394505241987e-2 8.597454355183e-2 -5.076530691887e-2 -3.127060843549e-3 1.244748940409e-2 7.572035123033e-2 -8.408828975283e-2 -1.055933432011e-2 3.779573733755e-2 -3.492530431440e-1 5.226135162040e-2 -4.372922430268e-2 -6.901145837852e-2 -8.838863223070e-2 -5.453157436400e-2 2.306275532278e-1 1.512355364865e-1 -7.111638808069e-2 -4.275854777989e-2 1.246323172205e-1 -2.036068214955e-1 1.120825347108e-1 -7.161357600484e-2 -1.105961342176e-1 9.819962978436e-2 -9.638685625078e-2 1.716687310129e-1 1.543475031803e-1 2.200057387252e-2 3.074042713598e-3 -1.041043248654e-2 8.202877702316e-3 5.174709416593e-2 -8.896395246235e-2 1.733979103000e-3 1.834920409392e-2 -6.216831138800e-2 1.397020067205e-1 2.516747506758e-2 -1.058255308910e-1 7.956282976682e-2 -6.378433783364e-2 1.885705767638e-1 
6.377763194167e-2 7.854829093969e-2 -5.560293585552e-2 -1.470502212944e-2 6.589457645990e-2 6.397041644987e-2 -1.050267545549e-1 -5.683309488615e-2 -4.869727656421e-3 2.030730742291e-2 1.289135149698e-1 7.630315512192e-2 4.274255357599e-2 8.598510720750e-2 -4.030949126869e-2 -1.449867997393e-2 1.344391434282e-1 -1.159318726036e-1 7.032000413517e-2 -8.176660452794e-2 -5.322533197434e-3 -1.171088597010e-1 -3.434089141017e-2 -2.979639930299e-2 1.786502234791e-2 4.956733753926e-2 1.852346281224e-1 2.353509103779e-2 -6.060156732008e-2 -2.781884680337e-2 -4.502996366988e-3 1.084605218434e-1 3.861060619415e-2 -1.339678418174e-1 -1.498864037282e-1 9.040301500949e-2 -6.252507685125e-2 -7.248606816770e-3 1.223040613433e-1 2.661374472257e-2 4.509868569996e-2 -2.999231185285e-2 1.446678192567e-1 3.034365801916e-2 6.746120539501e-2 -7.935989053670e-2 -3.908517292148e-2 2.139299318149e-2 -4.185957232535e-3 -8.450636115669e-2 -1.003282624360e-1 8.603216148515e-2 -6.457146370573e-2 1.868647341307e-2 4.889036919764e-2 
-1.440107076647e-1 -4.708501336775e-2 -3.285076231196e-2 -4.033102286347e-2 2.288754695119e-1 -1.213045017667e-1 -9.597341021198e-3 1.285959124017e-3 1.221088272680e-1 -3.939883512049e-2 -4.072290559822e-2 7.024627179744e-2 1.942828219387e-2 2.714800438955e-2 -4.045720112308e-2 3.002521834325e-2 2.034769040013e-2 -2.323518934370e-1 1.380355672977e-2 -5.537509499643e-2 -8.102824854470e-2 1.322447750394e-1 2.104145526530e-2 -4.352113840159e-2 7.261267628747e-2 1.179475784811e-1 -1.675799088620e-2 2.506144721013e-1 -8.935865544144e-2 2.215525245687e-2 1.540486560199e-2 -1.403922745432e-1 -5.248360797024e-2 2.904532666139e-2 7.263019036335e-2 -2.719303675852e-2 1.527721661145e-1 1.935109527624e-2 2.465364257259e-1 -8.817821571698e-2 8.229609350495e-3 7.914182894242e-2 -3.666674598884e-2 8.209963774049e-2 1.202521428206e-1 -1.578552744317e-2 4.337966143132e-2 -1.277803248107e-2 1.137658483181e-1 1.055202074282e-2 -9.402729603435e-2 -3.044272051391e-2 -8.243453734173e-2 2.646437779441e-1 2.264570020966e-2 
3.950979616715e-2 -8.324597542035e-2 -5.001242137698e-2 -5.643131685464e-2 8.979735271710e-2 -1.435369134802e-1 -4.119403098090e-1 9.653463927260e-2 -3.752084926989e-1 1.233833809076e-2 4.645112981216e-2 2.051295268786e-1 -3.914421582213e-2 8.760454770705e-2 -9.474846489602e-2 7.736048849137e-2 -5.659891642422e-2 -1.213462942237e-1 -6.580827327937e-2 2.769955128338e-1 -4.553313419253e-2 1.359075410280e-1 1.136788235280e-1 7.279237045707e-2 -2.179807690907e-1 -1.569432868186e-1 6.541144098259e-2 2.436192057150e-1 6.679571643074e-2 -2.880344767019e-2 -2.655941540039e-2 -1.519386323393e-2 1.739927744971e-2 -9.439910014119e-2 3.599305066879e-2 -2.048855399693e-2 -1.871105935232e-2 -4.699032937928e-2 -4.326446843682e-2 5.285840141906e-2 -3.448421637351e-2 3.062316083996e-2 1.723934570228e-1 2.354647512789e-1 -1.044558113454e-1 3.885208634288e-1 2.045103903098e-2 -1.213329785909e-1 -1.217450139907e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.885130531122e-2 1.262142555803e-1 -5.402733898361e-4</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.170095437618e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.742728286408e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.170095437618e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018488516273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954313581706e-1 5.088386869558e-1 4.618843378484e-1 7.615411989768e-1 4.570408087511e-1 5.032657244091e-1 1.791725312320e-1 4.877215845859e-1 4.902185627494e-2 3.310998996492e-2 4.837286550663e-3 3.060037275211e-2 4.602277980064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017983588328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984506112585e-1 5.064353656665e-1 4.640530216513e-1 7.598337470836e-1 4.556653459049e-1 4.780482940891e-1 1.827816348562e-1 5.107193130971e-1 4.593159277960e-2 2.670447741611e-2 5.074650324053e-3 3.524100941527e-2 4.904452478550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991698917041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855362870513e-1 5.877895149876e-1 3.890238995553e-1 5.889050710573e-1 3.923983792141e-1 5.423849007385e-1 3.017206162309e-1 5.134558907678e-1 5.099894414086e-2 6.344296656287e-2 5.947073959452e-2 5.995194657532e-2 5.661976056513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034904451617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110223509309e-1 5.009431989469e-1 4.621743120476e-1 7.660868067094e-1 4.838528495727e-1 5.040068783307e-1 1.840577851562e-1 4.627144943030e-1 4.909110095682e-2 3.035611702162e-2 9.468765510935e-3 2.578143680382e-2 4.534835532576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015249448565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939523097753e-1 5.099603050811e-1 4.528728593747e-1 7.627074917729e-1 4.632308472191e-1 5.044389785227e-1 1.823011188948e-1 4.851394909398e-1 4.766171359008e-2 3.184314020142e-2 5.415303147935e-3 2.880869009998e-2 4.691719994486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992930870728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941125404279e-1 5.843440296504e-1 3.947826057238e-1 5.872303765616e-1 3.992276640174e-1 5.002487040527e-1 2.946487809363e-1 5.527396452747e-1 5.665214529031e-2 5.744612101000e-2 6.031361654031e-2 6.208054681339e-2 4.910409442910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973680192590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934170722135e-1 5.872247720823e-1 3.977965711783e-1 5.755760479717e-1 3.839625729069e-1 5.063378429952e-1 2.858208679168e-1 5.650194344328e-1 5.261918516216e-2 4.964841878708e-2 6.400311944637e-2 6.294475622996e-2 4.930953126727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019543148772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900359065079e-1 5.109075156490e-1 4.570085737090e-1 7.654293456284e-1 4.635777892678e-1 4.988656581109e-1 1.858938371351e-1 4.838166167743e-1 4.764450937571e-2 3.271359871393e-2 6.159539302503e-3 3.019131856184e-2 4.729894003569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989251722910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751673027078e-1 5.203381768918e-1 4.491766820172e-1 7.547395957263e-1 4.346446291910e-1 5.034797669673e-1 1.778952107679e-1 5.106811082824e-1 4.780091917220e-2 3.201055845854e-2 2.613844451518e-3 3.386699393878e-2 4.683693433707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996118479893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734884192420e-1 5.218880915434e-1 4.417176177424e-1 7.479872525908e-1 4.489816563116e-1 5.052794899650e-1 1.819519159091e-1 5.066623319219e-1 4.648748310279e-2 3.502795645346e-2 3.189007345165e-3 3.469431830136e-2 4.876293946375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007023067984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936937952256e-1 5.111382387529e-1 4.300638774569e-1 7.461215139128e-1 4.730273913965e-1 5.147804743672e-1 1.874245135249e-1 4.853973102314e-1 4.639401606962e-2 3.483097450010e-2 6.415518211148e-3 2.874470652235e-2 4.899073781242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973115078001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924375478533e-1 5.857667853450e-1 3.957028519712e-1 5.746784079260e-1 3.835861380261e-1 5.470495273069e-1 2.916065603124e-1 5.246888205555e-1 4.947862130999e-2 5.804949744245e-2 6.694100758388e-2 5.185133607974e-2 5.127797628889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021926152914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952078456204e-1 5.088606279259e-1 4.579341987665e-1 7.667918889730e-1 4.539490831755e-1 5.060845714190e-1 1.786915458211e-1 4.919957200684e-1 4.883819051956e-2 3.305841857673e-2 3.950901626295e-3 2.948650883333e-2 4.707665158823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019487215683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978968707096e-1 5.072546563858e-1 4.641265263308e-1 7.554787275861e-1 4.597354421221e-1 4.781757414737e-1 1.835426055332e-1 5.107391157678e-1 4.528057333101e-2 2.710877252892e-2 4.891861605861e-3 3.599606350194e-2 4.926025880634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992244863724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900575250326e-1 5.847022668240e-1 3.877235900990e-1 5.888689661787e-1 3.940876985467e-1 5.411889953331e-1 3.038059605399e-1 5.110966041694e-1 5.094512535867e-2 6.284702694820e-2 5.932022351986e-2 6.023884277312e-2 5.736203840083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036720580694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104968436259e-1 5.020497743786e-1 4.585248121580e-1 7.669386317517e-1 4.829129159071e-1 5.045568985768e-1 1.867806830582e-1 4.630454971928e-1 4.862548490545e-2 3.133802536770e-2 9.538237369461e-3 2.553768521457e-2 4.637509118762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014190057370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953288337214e-1 5.093534372584e-1 4.564371125630e-1 7.593289894185e-1 4.606818908237e-1 5.047558283532e-1 1.816581785415e-1 4.849192559453e-1 4.764501356942e-2 3.328826805620e-2 5.357225871088e-3 2.850965108404e-2 4.692637216408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989809000628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830441832979e-1 5.914428938754e-1 3.874547604652e-1 5.857249510685e-1 3.982992441574e-1 5.081268967923e-1 2.971649739925e-1 5.504434626191e-1 5.826753418356e-2 6.103097851066e-2 5.765517943345e-2 6.123177854615e-2 4.992216368557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.961821776650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892159075115e-1 5.935063047477e-1 4.001394326995e-1 5.643517319884e-1 3.857433886470e-1 5.188640692276e-1 2.765794838264e-1 5.628631294047e-1 5.123327260444e-2 4.482948158155e-2 6.626413947898e-2 6.064358311974e-2 4.758785181235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010794567905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901642040656e-1 5.106715379448e-1 4.549721958274e-1 7.599892068153e-1 4.545622007423e-1 5.030272151724e-1 1.870458721179e-1 4.884836823344e-1 4.817482991937e-2 3.142494129007e-2 6.165717966201e-3 2.941201032826e-2 4.670095338136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998355168871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775617263108e-1 5.193593679712e-1 4.526481536922e-1 7.619452986232e-1 4.450237840885e-1 5.028666385305e-1 1.732148738605e-1 5.020305873048e-1 4.815286133249e-2 3.225374554422e-2 1.972025734230e-3 3.460451823410e-2 4.672158764377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999146458089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817335127964e-1 5.167919044026e-1 4.451189706989e-1 7.580236359454e-1 4.503703068635e-1 4.990346883263e-1 1.770566366710e-1 5.061567120809e-1 4.561833480801e-2 3.316639345529e-2 2.662105943792e-3 3.468118411484e-2 4.873207198197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993402990810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769127016597e-1 5.198876018478e-1 4.362225437658e-1 7.483533240879e-1 4.496611674641e-1 5.075768887257e-1 1.790689700493e-1 5.084486430780e-1 4.574510281108e-2 3.387660647576e-2 2.381556214790e-3 3.575631933327e-2 4.951156529675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014533586599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932676423915e-1 5.095120778042e-1 4.422113599814e-1 7.617347146627e-1 4.733305923736e-1 5.119647446780e-1 1.830078706452e-1 4.787834836494e-1 4.751897928319e-2 3.253568332006e-2 6.154569580158e-3 2.742602645599e-2 4.708584177392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012290001274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994472064604e-1 5.072900983292e-1 4.477500926335e-1 7.481295912785e-1 4.698332466581e-1 5.040389025892e-1 1.871593271098e-1 4.861960470501e-1 4.730081532939e-2 3.432395580424e-2 5.999083110938e-3 2.732995590370e-2 4.749167901693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024377169510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989274402446e-1 5.059062475478e-1 4.717296407630e-1 7.737691473316e-1 4.568479705099e-1 4.718645938490e-1 1.772644488282e-1 5.064342023178e-1 4.612102821248e-2 2.631812585625e-2 4.918326889798e-3 3.522827532946e-2 4.904772182995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984826942302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931814292896e-1 5.870813638835e-1 3.894136260504e-1 5.744717044911e-1 4.114547508858e-1 5.434908686469e-1 2.918835707598e-1 5.130238574748e-1 4.849680073455e-2 6.151807928200e-2 6.353396722405e-2 5.400799655560e-2 5.326892702370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976330285035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847062996758e-1 5.918857544191e-1 3.886582465382e-1 5.815267142289e-1 3.794776006051e-1 5.510765512967e-1 2.863621293471e-1 5.303853466493e-1 5.137220669167e-2 5.781958819134e-2 5.969692457458e-2 6.073820514829e-2 5.262471766845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979639463670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963433630323e-1 5.819560818055e-1 3.867449147522e-1 5.881146244045e-1 4.002872592031e-1 5.445515723060e-1 2.910211819127e-1 5.128600358608e-1 4.945506302438e-2 5.943608983536e-2 6.319523286673e-2 5.285397799420e-2 5.282006667219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992106285913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944803363782e-1 5.823336647361e-1 3.984520960374e-1 5.830024138911e-1 3.942774087182e-1 5.362334832673e-1 3.027003312373e-1 5.131651138570e-1 5.142215206644e-2 6.246944995421e-2 6.241729646403e-2 5.752913066225e-2 5.362340864313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036437524801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115230941228e-1 5.013662243974e-1 4.713583988997e-1 7.746371931639e-1 4.697911301223e-1 4.726971057446e-1 1.758047926534e-1 4.989809817245e-1 4.664990067316e-2 2.647057209990e-2 7.857551565933e-3 3.065605899260e-2 4.864452064066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998045387270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736899338290e-1 5.193907020316e-1 4.443166657386e-1 7.509007739245e-1 4.453330090687e-1 5.000451304562e-1 1.848742349095e-1 5.096789034803e-1 4.671078360181e-2 3.468896944372e-2 2.155146269628e-3 3.780798368121e-2 4.845315083507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995277921113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787693195633e-1 5.177058775891e-1 4.496542644445e-1 7.546481628339e-1 4.364721062471e-1 5.012178879403e-1 1.786844921117e-1 5.116632328516e-1 4.734047840748e-2 3.364545271195e-2 2.660041089857e-3 3.548938843615e-2 4.732721688653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013291140480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905968510413e-1 5.116649464182e-1 4.428271867682e-1 7.521390646614e-1 4.733973214092e-1 5.146718450758e-1 1.869641571039e-1 4.768236268443e-1 4.954594113552e-2 3.519013985301e-2 5.820418260424e-3 2.792353937180e-2 4.572610253744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011230316482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902764737756e-1 5.115256982172e-1 4.442246841411e-1 7.575281357139e-1 4.649270532828e-1 5.146342413455e-1 1.842981556876e-1 4.808044258249e-1 4.980369578597e-2 3.395308369526e-2 5.461920842698e-3 2.813137935520e-2 4.566136881411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972570785241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903815167910e-1 5.884334319861e-1 3.839401135075e-1 5.741690722980e-1 3.878517715313e-1 5.531642074136e-1 2.899464217551e-1 5.271963646555e-1 5.033300705916e-2 5.877711679416e-2 6.593293823272e-2 5.159132490807e-2 5.085349830905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997128935698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802926470941e-1 5.164952227820e-1 4.549137314653e-1 7.528239719147e-1 4.449798578850e-1 5.020762292275e-1 1.833089254199e-1 4.965255579683e-1 4.886123124799e-2 3.622145566453e-2 3.268407933754e-3 3.225355166419e-2 4.510814543035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997410425570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775529562237e-1 5.181003807711e-1 4.432764278840e-1 7.612875991971e-1 4.459872234256e-1 5.028250197544e-1 1.770386132800e-1 5.069911997605e-1 4.699808298581e-2 3.316401534192e-2 2.547082492995e-3 3.422925868465e-2 4.741256576830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999578662608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741297784656e-1 5.203519264028e-1 4.407378335024e-1 7.547276961849e-1 4.514445792162e-1 5.080014727261e-1 1.790623464116e-1 5.050371693802e-1 4.681771757776e-2 3.519762691591e-2 2.335493971693e-3 3.378969197893e-2 4.794532987402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997027015459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777756219845e-1 5.184576648719e-1 4.506843805749e-1 7.586521267450e-1 4.375053533691e-1 5.034796702822e-1 1.763066557001e-1 5.091968696868e-1 4.782780295119e-2 3.532530291753e-2 2.093504089900e-3 3.305554808055e-2 4.666651420506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001480740626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842581298383e-1 5.144521596905e-1 4.507712983428e-1 7.707760582715e-1 4.484991971066e-1 4.947603012460e-1 1.698645957893e-1 5.035572214586e-1 4.623194031841e-2 3.521020699950e-2 2.049647454564e-3 3.332073541938e-2 4.772924869007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998117102193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861583818035e-1 5.142696699326e-1 4.497462908887e-1 7.672651308996e-1 4.498037435031e-1 5.066066580283e-1 1.660044644939e-1 4.946389083260e-1 4.844762481615e-2 3.565371191377e-2 1.934272178301e-3 3.230514529031e-2 4.528310011872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999173404159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840593432592e-1 5.148283244753e-1 4.440509064969e-1 7.678643302823e-1 4.495607690583e-1 5.098078721580e-1 1.685205931404e-1 4.966464718063e-1 4.869455675338e-2 3.587984179689e-2 1.613018120781e-3 3.212669089150e-2 4.552068592013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992993385018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754906362320e-1 5.188869126623e-1 4.500782086832e-1 7.493907265744e-1 4.458108494354e-1 5.057371502299e-1 1.856972690609e-1 4.961750653126e-1 4.915567954099e-2 3.597344642988e-2 2.861802830882e-3 3.190682894748e-2 4.582880907789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014637387253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915404765017e-1 5.103261594411e-1 4.769402326213e-1 7.540635264842e-1 4.408721953315e-1 4.673446936214e-1 1.899330492258e-1 5.219373234154e-1 4.576465127225e-2 2.528369702489e-2 6.545701007981e-3 3.545657967070e-2 4.862910163431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999167455663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779631836874e-1 5.182847721408e-1 4.462144141697e-1 7.616182051854e-1 4.472863971749e-1 5.021022907249e-1 1.745528095318e-1 5.050829296135e-1 4.732366586504e-2 3.335545989175e-2 1.918682620496e-3 3.599714204809e-2 4.746750300952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992488793194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814647296465e-1 5.176380326910e-1 4.491448096789e-1 7.465203119080e-1 4.454259134407e-1 4.986899508317e-1 1.827294416442e-1 5.072793512231e-1 4.687947191641e-2 3.236979086041e-2 3.965500104129e-3 3.318647604623e-2 4.719501320298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015705952597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998382937068e-1 5.047981782463e-1 4.925686705821e-1 7.446189696904e-1 4.454278673058e-1 4.539489786088e-1 1.973057968081e-1 5.159587427250e-1 4.529689811071e-2 2.500424356434e-2 8.539366979587e-3 3.492672828981e-2 4.747321797935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995328890311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751595944788e-1 5.191173079005e-1 4.436961689423e-1 7.479252963110e-1 4.412073949924e-1 5.104361131237e-1 1.869666467811e-1 5.038735629139e-1 4.873555650161e-2 3.655456032503e-2 2.925851083634e-3 3.276958731090e-2 4.596124964615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991613105824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769180832833e-1 5.207105736813e-1 4.405068836208e-1 7.491330281379e-1 4.445449205920e-1 5.056515691442e-1 1.786136226264e-1 5.109810398298e-1 4.756960203269e-2 3.256736694175e-2 2.506521350615e-3 3.397930354247e-2 4.793059104125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998355511651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757081697812e-1 5.198013703200e-1 4.515007426155e-1 7.518248709904e-1 4.408608397700e-1 4.993286539445e-1 1.790766156415e-1 5.118755603708e-1 4.708109616141e-2 3.222576469429e-2 2.651793204301e-3 3.867537847795e-2 4.774465567923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025760425058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045541704058e-1 5.004066688212e-1 4.799174631950e-1 7.776766609001e-1 4.529297930483e-1 4.625243006099e-1 1.774010625471e-1 5.083932559968e-1 4.554729692126e-2 2.648403616550e-2 6.254486969489e-3 3.549608319155e-2 4.817514628596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997235316916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783614592586e-1 5.183634183511e-1 4.413417866591e-1 7.573642110976e-1 4.452256293058e-1 5.079525146043e-1 1.775834994659e-1 5.073298473829e-1 4.708969674818e-2 3.459255424856e-2 1.818750034690e-3 3.260283006700e-2 4.760911969260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995329577228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804294511179e-1 5.170847216243e-1 4.437863189140e-1 7.616358693631e-1 4.460146167174e-1 5.054345393829e-1 1.744563802167e-1 5.038857950275e-1 4.778467754369e-2 3.360778945903e-2 2.243604272953e-3 3.225401600540e-2 4.671179758306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002624169876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812608912476e-1 5.163717448983e-1 4.522852517355e-1 7.521781916758e-1 4.439953689072e-1 5.019338466617e-1 1.782919547073e-1 5.075135351011e-1 4.815122537171e-2 3.339675711343e-2 2.856560666801e-3 3.756092630610e-2 4.682791548384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025083000415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997633177069e-1 5.048467988736e-1 4.823486854740e-1 7.601090508617e-1 4.539767822040e-1 4.631487542788e-1 1.877475855012e-1 5.113935819220e-1 4.541543329180e-2 2.580432662940e-2 7.293076485729e-3 3.521943468808e-2 4.801617249747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996752627410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765184154069e-1 5.191141106858e-1 4.467437907100e-1 7.519363111977e-1 4.440130487248e-1 5.083430824849e-1 1.798232339575e-1 5.045525346071e-1 4.842603199011e-2 3.531534372141e-2 2.794403599106e-3 3.266252155329e-2 4.650979877126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992883169854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792343853741e-1 5.184278806303e-1 4.416448716325e-1 7.580778236262e-1 4.434371165305e-1 5.067220483703e-1 1.730559762371e-1 5.098248877417e-1 4.700075366124e-2 3.304891783018e-2 1.901392306150e-3 3.265369405673e-2 4.785342185730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992783039644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738962386276e-1 5.211102478638e-1 4.439626090576e-1 7.498106988387e-1 4.413545545012e-1 5.038876211185e-1 1.815253733653e-1 5.117050824946e-1 4.764480570188e-2 3.315359048518e-2 3.052709168272e-3 3.429526167428e-2 4.738424674685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995337384628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745403568564e-1 5.189220265713e-1 4.531938499553e-1 7.469516493143e-1 4.430792475114e-1 4.990478595799e-1 1.899443774945e-1 5.023023184312e-1 4.832335015479e-2 3.568595336386e-2 4.326667828117e-3 3.329779146274e-2 4.572193610406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010820805074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884553276920e-1 5.116743951954e-1 4.693413349416e-1 7.594903214483e-1 4.392347247062e-1 4.723936388264e-1 1.858330916590e-1 5.226404999602e-1 4.604543352222e-2 2.607674828285e-2 6.037661118789e-3 3.497928183191e-2 4.861834588920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996778416467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751619210956e-1 5.197887212611e-1 4.432351716870e-1 7.507309399240e-1 4.460887545782e-1 5.096757659015e-1 1.802542616499e-1 5.057730501380e-1 4.803083816408e-2 3.436935403881e-2 2.706394020927e-3 3.435036445590e-2 4.661287955164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996251095490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778032109385e-1 5.189640639672e-1 4.434145930134e-1 7.631019632182e-1 4.459575966618e-1 5.090004161068e-1 1.721389221788e-1 5.028330910752e-1 4.839736734446e-2 3.407872667995e-2 1.878214919521e-3 3.218376550714e-2 4.649916387878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001740274649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757938012874e-1 5.198368825019e-1 4.554393650400e-1 7.596327372375e-1 4.468122109775e-1 4.909184855254e-1 1.807463479412e-1 5.054178147367e-1 4.600838983601e-2 3.528229795692e-2 3.261895787296e-3 3.444237182046e-2 4.814767400091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002590343549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831884216443e-1 5.153567280307e-1 4.466094060491e-1 7.614742328699e-1 4.512542453082e-1 4.983039394825e-1 1.751430215238e-1 5.044613216542e-1 4.654863828195e-2 3.373874322167e-2 2.565705510059e-3 3.612347385841e-2 4.782246611454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994046978104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755723534243e-1 5.199207602308e-1 4.419602438587e-1 7.490785665587e-1 4.381807259473e-1 5.107355414999e-1 1.817748569995e-1 5.086093612197e-1 4.855754243668e-2 3.432164965286e-2 2.477692761104e-3 3.615354210602e-2 4.670414140820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016179986933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927517405453e-1 5.106755585204e-1 4.415841014969e-1 7.568977032124e-1 4.755794532921e-1 5.115999499574e-1 1.867849348377e-1 4.783588860213e-1 4.798660765299e-2 3.421429214458e-2 5.976258345138e-3 2.676648455217e-2 4.700401635453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980278249160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884528602663e-1 5.890243741168e-1 3.794349898717e-1 5.752531792817e-1 3.979503515038e-1 5.540969623782e-1 2.950849611810e-1 5.198715670398e-1 4.998611669406e-2 6.167107239935e-2 6.502709700205e-2 5.183256389497e-2 5.259215353022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016628036438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865987357556e-1 5.132211994475e-1 4.726212167305e-1 7.599825122446e-1 4.437401772679e-1 4.728318464563e-1 1.847588828999e-1 5.176757074598e-1 4.601235616842e-2 2.549582533315e-2 5.715529898655e-3 3.911983822050e-2 4.885420855570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015794165542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897749151808e-1 5.128510841321e-1 4.740051534993e-1 7.587506191088e-1 4.330547878823e-1 4.740342102164e-1 1.797654273978e-1 5.277879510059e-1 4.659372298445e-2 2.598631068230e-2 4.789572584278e-3 3.924448599651e-2 4.915592487121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982089843758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868094029466e-1 5.879259068510e-1 3.893799201908e-1 5.869104890096e-1 3.783109491908e-1 5.475172134945e-1 2.953650632448e-1 5.264014626183e-1 5.204937610515e-2 5.942426837554e-2 6.051734769343e-2 5.724665274950e-2 5.423179128756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013508376500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936478883607e-1 5.087694005039e-1 4.389403800174e-1 7.567170102585e-1 4.667609793387e-1 5.139129847370e-1 1.882176499694e-1 4.852859584297e-1 4.758139146457e-2 3.364086023529e-2 5.510421302515e-3 2.742472056566e-2 4.709873131709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009654311578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897746239050e-1 5.100517896273e-1 4.547245073381e-1 7.590768754399e-1 4.418326347762e-1 5.071046527443e-1 1.852194940388e-1 4.989202099593e-1 4.918641236698e-2 3.213713349854e-2 5.793753888433e-3 2.955510995855e-2 4.627711403716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996495812251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754564871396e-1 5.203026772254e-1 4.363656460789e-1 7.538230505130e-1 4.539097327293e-1 5.081302124580e-1 1.765929691690e-1 5.066136852866e-1 4.629063848306e-2 3.391762619548e-2 2.292673720962e-3 3.391198807537e-2 4.888842517673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995290117438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773328238277e-1 5.186367934673e-1 4.364321108095e-1 7.581802555683e-1 4.557038076869e-1 5.078331521629e-1 1.752271972665e-1 5.021381747630e-1 4.602920376769e-2 3.396921500592e-2 2.648347768809e-3 3.276554135066e-2 4.839349399309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015980758310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998293304482e-1 5.075444399331e-1 4.628728905368e-1 7.561898164361e-1 4.503447453806e-1 5.101273318305e-1 1.799973180640e-1 4.860676584430e-1 5.031599178871e-2 3.452376353978e-2 4.694315625245e-3 2.800660701271e-2 4.546654927142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036882650557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083961293914e-1 5.059572086976e-1 4.689129132326e-1 7.612894860042e-1 4.975871567935e-1 4.997337419029e-1 1.808929041413e-1 4.528455329922e-1 4.928998851136e-2 3.023729335251e-2 1.133103051236e-2 2.468554567515e-2 4.572371934966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971363866205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905216352726e-1 5.906612651964e-1 3.904190777487e-1 5.695909254479e-1 3.963930874833e-1 5.214074747428e-1 2.800356567924e-1 5.577448319352e-1 5.266588144145e-2 4.950707501612e-2 6.263988211907e-2 6.096584184054e-2 4.881123116832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997885928264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957864453191e-1 5.859718404355e-1 3.966447569234e-1 5.846762033196e-1 3.992783681463e-1 5.073321576046e-1 2.955527993796e-1 5.458800306817e-1 5.709326859037e-2 5.935676137166e-2 5.925147436763e-2 6.244428183319e-2 4.861754029133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024360051411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006699970926e-1 5.078290773995e-1 4.662571706967e-1 7.503671285660e-1 4.598191803415e-1 5.016280703121e-1 1.852644705130e-1 4.871252132289e-1 4.945617880465e-2 3.332778336437e-2 5.394999178554e-3 3.010792415521e-2 4.711285775821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990874314381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030895991922e-1 5.785695590671e-1 4.013428691426e-1 6.014138085161e-1 3.835470949268e-1 5.350419342645e-1 2.924327697266e-1 5.174297309619e-1 5.251790442504e-2 5.609749194282e-2 5.626025727948e-2 5.876538239568e-2 5.436591254000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983173485709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888732935875e-1 5.872674226236e-1 3.897011959099e-1 5.529299891133e-1 4.112790133316e-1 5.416492499178e-1 3.095964046456e-1 5.138911788976e-1 4.700786739015e-2 6.454602362534e-2 6.985220208476e-2 5.273259918994e-2 5.384704539237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022459529784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022309115966e-1 5.036115823732e-1 4.712751798971e-1 7.578318401085e-1 4.546676492647e-1 4.730155952234e-1 1.883620718866e-1 5.086282814553e-1 4.612068262246e-2 2.586826713389e-2 6.620040010506e-3 3.559232810615e-2 4.863510010517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993878092400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786278496947e-1 5.175717544332e-1 4.587742918201e-1 7.514754669190e-1 4.403521471339e-1 4.916788466662e-1 1.824754282599e-1 5.077205393685e-1 4.755217591249e-2 3.056077282642e-2 4.078714623969e-3 3.649258570271e-2 4.651751903841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978314040645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918671523443e-1 5.886075198028e-1 3.850056764997e-1 5.705051658311e-1 4.170573987812e-1 5.463826895413e-1 2.858210432072e-1 5.157925721088e-1 4.707260189849e-2 6.131781189298e-2 6.480281460644e-2 4.991902912839e-2 5.416256500227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998906762746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059389632999e-1 5.775610776944e-1 4.058339434700e-1 5.926520453899e-1 3.989774894726e-1 5.292031566400e-1 2.960972032059e-1 5.109517311767e-1 5.138166879799e-2 5.744396666816e-2 6.028017848657e-2 5.869560108121e-2 5.388973736256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019145916245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019514220555e-1 5.036720398543e-1 5.007751348132e-1 7.508835365013e-1 4.507555087386e-1 4.439330255908e-1 1.938973931894e-1 5.130680764590e-1 4.472720719206e-2 2.376336969124e-2 8.540633319460e-3 3.577070571731e-2 4.740786312270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995999040291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845479924081e-1 5.162304724178e-1 4.498983192815e-1 7.544353412219e-1 4.524907608134e-1 4.966723965581e-1 1.777127928673e-1 5.010339495998e-1 4.704534104359e-2 3.203665128694e-2 3.444763400775e-3 3.346265430175e-2 4.698760509036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968926407182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830100492067e-1 5.919726393124e-1 3.965446579321e-1 5.588624448305e-1 3.936192032790e-1 5.442039932818e-1 2.967570648882e-1 5.273801608487e-1 4.837596694153e-2 5.770841057188e-2 6.521356170114e-2 5.309541551459e-2 5.218283887303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025823566028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.072248074068e-1 5.061141704692e-1 4.380569682893e-1 7.610883963649e-1 5.054569281422e-1 5.142690849950e-1 1.796316796544e-1 4.536253195400e-1 4.833295364403e-2 3.113669616481e-2 1.080803865692e-2 2.396143555724e-2 4.611708714348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994253093540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810603621202e-1 5.157173217884e-1 4.565251603414e-1 7.490986007657e-1 4.408631605430e-1 5.012023848383e-1 1.860393435291e-1 4.980011277955e-1 4.910436653868e-2 3.500768562398e-2 3.783544532291e-3 3.255843888394e-2 4.529159623961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991536457751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781944401470e-1 5.193366285310e-1 4.453145590117e-1 7.527426437733e-1 4.485666055156e-1 5.042656105438e-1 1.771624713181e-1 5.021875930877e-1 4.773304384357e-2 3.332164700656e-2 3.051874125792e-3 3.300676206771e-2 4.665257877934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034603531330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151543808378e-1 4.998554767183e-1 4.616718219268e-1 7.538230435328e-1 4.839854379165e-1 5.001941718629e-1 1.930213680981e-1 4.662493722793e-1 4.849485659981e-2 2.862609036151e-2 1.158996089405e-2 2.651021542291e-2 4.542733487893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984115238403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.814154659230e-1 5.902226255779e-1 3.934141898874e-1 5.726897228474e-1 3.934328422524e-1 5.366810636676e-1 3.076878659001e-1 5.178599501093e-1 5.021108148805e-2 6.305923054607e-2 6.188740466589e-2 5.930546417821e-2 5.624833135985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022533303254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057426923703e-1 5.031478360995e-1 4.779767764416e-1 7.535582887340e-1 4.589408325797e-1 4.643350908746e-1 1.895116834118e-1 5.068174743082e-1 4.554648901726e-2 2.569429566179e-2 7.091472016925e-3 3.562526307928e-2 4.854510865847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018429567855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986696236863e-1 5.058616998213e-1 4.680207570702e-1 7.524198466198e-1 4.528893919896e-1 4.893093504707e-1 1.954628753401e-1 4.938238547921e-1 4.753699531551e-2 2.989771935499e-2 7.467365919792e-3 3.118105141510e-2 4.588903605945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012238864425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925805565343e-1 5.086517802763e-1 4.597299366984e-1 7.549011347600e-1 4.454752384346e-1 4.945578114120e-1 1.952198017096e-1 4.972095918674e-1 4.826205918220e-2 3.076374337637e-2 7.203419903967e-3 3.149816264692e-2 4.618562762290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990424585059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943680803419e-1 5.815559252949e-1 3.901433349919e-1 5.887280931005e-1 4.016052753780e-1 4.853182796389e-1 2.976236811663e-1 5.639144737559e-1 5.457472503864e-2 5.236156831362e-2 6.314315439635e-2 6.486204452455e-2 5.222594911712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993268857425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029957946480e-1 5.788407546188e-1 4.035749346056e-1 5.888044869390e-1 4.039183986631e-1 4.745303548625e-1 2.989998593191e-1 5.566355406009e-1 5.436206714971e-2 5.087792958362e-2 6.446749124698e-2 6.466926602160e-2 5.059197916590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007439759184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935799370882e-1 5.093613073391e-1 4.570679593990e-1 7.526585726768e-1 4.414218707691e-1 4.968394238153e-1 1.944044170858e-1 4.975117787841e-1 4.883115066841e-2 3.191635149721e-2 6.583745040102e-3 3.109387781035e-2 4.616936721056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017754975656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876986051247e-1 5.127877743242e-1 4.653134055152e-1 7.648443775052e-1 4.439011202483e-1 4.811067493172e-1 1.806300165901e-1 5.190802342861e-1 4.660306313120e-2 2.624769568891e-2 4.663763440541e-3 3.582833154226e-2 4.904983894254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997599281872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762627014547e-1 5.201667935011e-1 4.337858679032e-1 7.554364399743e-1 4.458122073642e-1 5.101230530243e-1 1.792092565393e-1 5.092128233944e-1 4.708207448575e-2 3.401445276771e-2 2.442997270629e-3 3.549695222167e-2 4.855366197119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995506422244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772372519988e-1 5.201740735960e-1 4.447523337168e-1 7.499457910939e-1 4.470157643376e-1 5.011854300844e-1 1.813814245143e-1 5.062926323267e-1 4.697729457617e-2 3.419117656469e-2 3.553171027047e-3 3.453539847394e-2 4.826467993381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016080274021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948341683616e-1 5.097757416548e-1 4.678862558669e-1 7.618292337602e-1 4.447372429351e-1 4.785942132910e-1 1.795801975250e-1 5.174494253166e-1 4.613071754900e-2 2.626184373287e-2 4.903228792255e-3 3.533249116244e-2 4.876551407326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995283183443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741438379641e-1 5.212718445480e-1 4.456964943815e-1 7.524935245549e-1 4.411921758616e-1 5.103654960227e-1 1.778105988657e-1 5.070924058243e-1 4.852887485367e-2 3.430384160717e-2 2.281819554203e-3 3.335765532874e-2 4.674461407627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992100651855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763623043574e-1 5.197138624203e-1 4.479223291203e-1 7.518192683612e-1 4.345600088503e-1 5.020891078181e-1 1.784404748429e-1 5.162086058339e-1 4.760564827116e-2 3.309402835042e-2 2.442502028068e-3 3.442197648652e-2 4.742053511393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996724705191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777124484709e-1 5.181246096345e-1 4.473084549189e-1 7.619425534505e-1 4.412341827109e-1 5.032907266681e-1 1.740362042063e-1 5.085706272060e-1 4.722155879375e-2 3.303543033502e-2 1.802295965363e-3 3.503863922938e-2 4.740697360121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998568569811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801556101447e-1 5.174917322193e-1 4.452386157398e-1 7.621549041742e-1 4.444362248509e-1 5.061001105199e-1 1.722403297740e-1 5.073865518823e-1 4.700519127019e-2 3.280504294896e-2 1.706230509195e-3 3.422040367395e-2 4.762762210286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021743504189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966741123734e-1 5.079081389609e-1 4.706273138195e-1 7.641451686172e-1 4.467978201761e-1 5.005978309520e-1 1.782026249674e-1 4.920731766384e-1 5.012898376519e-2 3.464495539166e-2 4.868589283983e-3 2.887579117394e-2 4.619899806906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992980381555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763601311130e-1 5.189075564761e-1 4.379209136818e-1 7.550243109714e-1 4.523343861545e-1 5.098937081738e-1 1.801594793493e-1 4.977371536589e-1 4.737223537402e-2 3.533829054180e-2 2.935432599374e-3 3.185177001845e-2 4.714501344260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016591041374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978646068161e-1 5.065850065185e-1 4.586352506954e-1 7.455790825646e-1 4.792886046864e-1 5.034268804911e-1 1.944490180976e-1 4.691629185369e-1 4.736351029932e-2 3.213578125098e-2 7.967177316071e-3 2.818950391982e-2 4.594370018142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999378037671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074017920011e-1 5.757409704955e-1 4.030117390161e-1 6.029770326709e-1 3.982143145270e-1 5.024726918774e-1 2.928864988278e-1 5.370539659946e-1 5.821752323174e-2 6.097308424481e-2 5.603725249954e-2 5.552806102459e-2 4.886311126026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020541972955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877400211012e-1 5.149386352665e-1 4.734491855267e-1 7.567594927666e-1 4.735397040458e-1 4.910989541521e-1 1.863672414128e-1 4.743113859179e-1 4.843554945079e-2 3.339521175979e-2 7.283902602854e-3 2.693941650455e-2 4.628327244767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979103996526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950216731510e-1 5.867951560181e-1 4.230436520744e-1 5.573332036633e-1 3.880988215301e-1 5.000159259973e-1 2.948463264644e-1 5.562599424839e-1 5.110551954885e-2 4.569041666294e-2 6.973723146490e-2 6.472948508382e-2 4.642664238265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004316563550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033759440733e-1 5.769216986971e-1 3.925589226878e-1 6.081487624906e-1 3.953091358882e-1 5.083167138209e-1 2.949273674052e-1 5.395866200001e-1 6.056759915104e-2 6.470683250433e-2 5.426326469932e-2 5.548710706562e-2 5.014659506675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016781768624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978957373318e-1 5.063564423621e-1 4.553544552603e-1 7.497753118900e-1 4.835219555604e-1 5.068437972400e-1 1.917467484159e-1 4.644572862336e-1 4.752201981165e-2 3.298830110768e-2 7.599181255360e-3 2.726100235904e-2 4.545952979597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993676749601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838473928723e-1 5.163135902499e-1 4.529673495266e-1 7.622045335699e-1 4.437235846368e-1 4.973807693700e-1 1.713371476834e-1 5.055007560165e-1 4.726907159021e-2 3.154126906795e-2 2.351567187182e-3 3.219397475227e-2 4.704574307810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991624142613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774955870637e-1 5.192247869974e-1 4.382896361987e-1 7.474578130071e-1 4.503440531207e-1 5.071837470048e-1 1.831303666410e-1 5.043082897845e-1 4.603122178120e-2 3.283272347392e-2 2.962568734026e-3 3.348086021570e-2 4.888248858976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995164477152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815180770024e-1 5.174751470959e-1 4.402514225795e-1 7.501700561923e-1 4.549185090046e-1 5.047895838917e-1 1.808174650762e-1 5.013583520522e-1 4.557968313495e-2 3.303934111095e-2 3.766443406986e-3 3.299420100165e-2 4.848619560272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993905570369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768889239239e-1 5.190669849175e-1 4.481770636505e-1 7.543153133893e-1 4.380609258876e-1 5.079959245364e-1 1.772771577373e-1 5.070561238086e-1 4.830629201840e-2 3.357913151022e-2 2.637058256233e-3 3.363179556784e-2 4.691287516521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996193999706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825640055387e-1 5.163071106640e-1 4.488453074197e-1 7.625337097456e-1 4.509861012287e-1 4.988061403954e-1 1.715988481552e-1 5.033028744727e-1 4.648636746688e-2 3.246663022932e-2 2.166020475769e-3 3.235838966769e-2 4.777249424651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995548710166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826095853204e-1 5.168655402035e-1 4.475606477917e-1 7.601924853730e-1 4.485721462997e-1 5.040221521096e-1 1.723537512126e-1 5.027246647717e-1 4.719927065049e-2 3.196430491184e-2 1.992407268901e-3 3.230207033200e-2 4.718968392039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994772029166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813441734535e-1 5.165605202755e-1 4.503190684808e-1 7.542500278108e-1 4.478144324443e-1 5.007368211984e-1 1.799842166437e-1 5.008040470351e-1 4.747352483041e-2 3.205596302595e-2 3.439093129105e-3 3.353969891625e-2 4.645044192207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018190771806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026055911611e-1 5.049575728152e-1 4.794760612610e-1 7.510487884050e-1 4.487126792281e-1 4.658612955458e-1 1.881968040879e-1 5.148643509177e-1 4.558795930495e-2 2.518358296710e-2 6.772607678679e-3 3.654755129638e-2 4.837592713741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995862635975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782809949522e-1 5.188802049472e-1 4.434010653780e-1 7.563704650056e-1 4.469680748999e-1 5.060115530188e-1 1.774998994954e-1 5.040358590528e-1 4.765382243951e-2 3.333577740829e-2 2.467307012833e-3 3.392006865541e-2 4.703754370929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994558452229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811319163836e-1 5.170926942537e-1 4.520359422293e-1 7.558427782719e-1 4.396565353969e-1 5.006705865914e-1 1.776928585527e-1 5.064085926075e-1 4.773532134649e-2 3.345127215145e-2 2.986097939333e-3 3.316122258858e-2 4.669263391590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019060165943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996882308069e-1 5.064902104883e-1 4.528439270589e-1 7.588672242794e-1 4.758928755222e-1 4.996665153965e-1 1.848259909520e-1 4.793712412409e-1 4.731812280708e-2 3.237857251917e-2 5.938707736817e-3 2.883217629362e-2 4.694637084129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993583851743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919703210560e-1 5.882866449100e-1 3.829115023028e-1 5.917953521016e-1 3.995353403800e-1 5.460498187765e-1 2.902191454213e-1 5.164444587279e-1 5.042158187046e-2 6.257056527939e-2 5.890460996959e-2 5.880238146775e-2 5.567212947961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994989073071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753007092464e-1 5.202811930523e-1 4.522602482767e-1 7.583563810537e-1 4.430895219371e-1 4.950279666379e-1 1.792677257396e-1 5.052266902179e-1 4.738637818442e-2 3.395549782810e-2 2.448680237853e-3 3.519930262846e-2 4.718877803088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008776514165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877594214131e-1 5.130897709511e-1 4.665166837501e-1 7.532900812677e-1 4.461891354251e-1 4.740876654714e-1 1.867786040927e-1 5.189464555342e-1 4.594735095865e-2 2.575651793604e-2 6.355731034701e-3 3.522299426801e-2 4.883610206269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.969345037181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930571206781e-1 5.882052090745e-1 4.026190912082e-1 5.696845723811e-1 3.845454148322e-1 5.425964989763e-1 2.828406327770e-1 5.310335081508e-1 4.933988152143e-2 5.554339155896e-2 6.285404253171e-2 5.569685885889e-2 5.132881463171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037869393301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159802925496e-1 4.974219510888e-1 4.769026669343e-1 7.693611973815e-1 4.693686689234e-1 4.675486399750e-1 1.840666427222e-1 4.963856909228e-1 4.656147318936e-2 2.643665574499e-2 9.787294373048e-3 3.005281425305e-2 4.799540524274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023272404769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947246815755e-1 5.099408195192e-1 4.515851718066e-1 7.653020396666e-1 4.778066064649e-1 4.974814165282e-1 1.784567813531e-1 4.823439692082e-1 4.685238424604e-2 3.682631603715e-2 6.055158354211e-3 2.802590057529e-2 4.787115943361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007926076596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808811090454e-1 5.149753205053e-1 4.525997728235e-1 7.776661264941e-1 4.591633252459e-1 4.920978067972e-1 1.714683686103e-1 4.937336460551e-1 4.613244466991e-2 3.378767327127e-2 2.113791301279e-3 3.556050426861e-2 4.774618750842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999792886621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812328672188e-1 5.157238935129e-1 4.487106003071e-1 7.533548800744e-1 4.524675533512e-1 4.954158913018e-1 1.833807675696e-1 5.019489535793e-1 4.662535859512e-2 3.440136169968e-2 3.352868159570e-3 3.585979393185e-2 4.731809731997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993029308096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752728767696e-1 5.207907114560e-1 4.433219792611e-1 7.485329382922e-1 4.400627176053e-1 5.125362256342e-1 1.809127341517e-1 5.047994421141e-1 4.912680733698e-2 3.390111176561e-2 2.443447343313e-3 3.493145437230e-2 4.639686199336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984538095271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925117395077e-1 5.853827928534e-1 3.884233551201e-1 5.892894451117e-1 3.905766780340e-1 5.475343727849e-1 2.876091170069e-1 5.220661424304e-1 5.045662323499e-2 5.972756466045e-2 6.099708561211e-2 5.645393382874e-2 5.350924508561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983675670002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917354857563e-1 5.861562785029e-1 3.853742564327e-1 5.809920683826e-1 3.963369959137e-1 5.482369313814e-1 2.923175454414e-1 5.199462146410e-1 5.045813056019e-2 6.122792058428e-2 6.265000333667e-2 5.513501663063e-2 5.310882243785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010568045668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894956643355e-1 5.122476347363e-1 4.621228282737e-1 7.594238313800e-1 4.370776105410e-1 4.787909399771e-1 1.826946552453e-1 5.267508002803e-1 4.653929401334e-2 2.604928798612e-2 4.846883332717e-3 3.538915747891e-2 4.913945808756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997387566315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751396117307e-1 5.195216608729e-1 4.471780473847e-1 7.519122344425e-1 4.420738452795e-1 5.065232062439e-1 1.805902960933e-1 5.094222431324e-1 4.770941251443e-2 3.320511810290e-2 2.503826629600e-3 3.453489184464e-2 4.707317204339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997634877393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807277500308e-1 5.174827049008e-1 4.433541407658e-1 7.594677033778e-1 4.444991437066e-1 5.066812977344e-1 1.748311828727e-1 5.071593604722e-1 4.714051296981e-2 3.312006680629e-2 1.854163330984e-3 3.340595163067e-2 4.791089879418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013380275357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908711928699e-1 5.104500760510e-1 4.434712543628e-1 7.594850603740e-1 4.696660252636e-1 5.120925920054e-1 1.826996746447e-1 4.833090673089e-1 4.774436247620e-2 3.345974236737e-2 5.014486104976e-3 2.781926164059e-2 4.729747988803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994866870722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748344459393e-1 5.205610247934e-1 4.441422101330e-1 7.533267807137e-1 4.410811386373e-1 5.130032044500e-1 1.776852269321e-1 5.051697891478e-1 4.880367657878e-2 3.416221333774e-2 2.290914573934e-3 3.330349119780e-2 4.650275428759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993865141399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809531811497e-1 5.179864345164e-1 4.403862016650e-1 7.533586912736e-1 4.507802463392e-1 5.045705433386e-1 1.777344441280e-1 5.045875191419e-1 4.579374615541e-2 3.319375466539e-2 3.039998684645e-3 3.273570613422e-2 4.874467420743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982408079521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933571482217e-1 5.839818259444e-1 4.234250935585e-1 5.594962192760e-1 3.929767876923e-1 4.952379244058e-1 2.988799579994e-1 5.554080306490e-1 5.172594984476e-2 4.720650434637e-2 6.956637470648e-2 6.416741927683e-2 4.697884359916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017489218789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953112219912e-1 5.097474274056e-1 4.647493667836e-1 7.537826381457e-1 4.664395786015e-1 4.980554685156e-1 1.865648833731e-1 4.816119293164e-1 4.738314530910e-2 3.202167905352e-2 7.025729510881e-3 2.822084115724e-2 4.657530962577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997934430448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777739192479e-1 5.188520406289e-1 4.436713971094e-1 7.593944043307e-1 4.441958968450e-1 5.070496185083e-1 1.745017188191e-1 5.083344279087e-1 4.763473463794e-2 3.467983761724e-2 1.644980084312e-3 3.263532117159e-2 4.756613353950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001739740401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828303434364e-1 5.150186723631e-1 4.475409065714e-1 7.672142167453e-1 4.458910325112e-1 5.041730751732e-1 1.738895374055e-1 5.010018072739e-1 4.813632825115e-2 3.528601534279e-2 2.044964370770e-3 3.250137427185e-2 4.621146668424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996271477953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766532143648e-1 5.186243246721e-1 4.372380562555e-1 7.556966131153e-1 4.496608731612e-1 5.132960193403e-1 1.789273368050e-1 5.001381558271e-1 4.777776843916e-2 3.596596079280e-2 2.589801799680e-3 3.261247753428e-2 4.709087584567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019706359751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987619719202e-1 5.055297912818e-1 4.676907823320e-1 7.679646670767e-1 4.522896694861e-1 4.990612016876e-1 1.793629587920e-1 4.860814711738e-1 4.917089386466e-2 3.300573130656e-2 5.932769575008e-3 2.928692172217e-2 4.556752953233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003439379779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826689014446e-1 5.160448420068e-1 4.500675792270e-1 7.627733320230e-1 4.449750985514e-1 5.076852283555e-1 1.731459245711e-1 4.999867288143e-1 4.941838272353e-2 3.660610233663e-2 1.998230923638e-3 3.267043136019e-2 4.539859744117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998951514587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777952719141e-1 5.186815716116e-1 4.449287508336e-1 7.613995522851e-1 4.523071644480e-1 5.028137088816e-1 1.723521136785e-1 5.037964928489e-1 4.708908911505e-2 3.594365997676e-2 1.794387239575e-3 3.243464303020e-2 4.761510872408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015138444974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922875561474e-1 5.104038421630e-1 4.430549781988e-1 7.531716624050e-1 4.769776467218e-1 5.110656159561e-1 1.862254815752e-1 4.800340561183e-1 4.753227226574e-2 3.361685615104e-2 6.208085128694e-3 2.741796871002e-2 4.714242343256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997757289194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819167610477e-1 5.163780606003e-1 4.405433920214e-1 7.599360643951e-1 4.443267860106e-1 5.068641287631e-1 1.746722127835e-1 5.090229052891e-1 4.672471831919e-2 3.341845859523e-2 1.860339264300e-3 3.380017381440e-2 4.829328829031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996728016611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808115208436e-1 5.170259731124e-1 4.417826965164e-1 7.618613634116e-1 4.443471597643e-1 5.059686658479e-1 1.727985097589e-1 5.088814701189e-1 4.705116434254e-2 3.336801861775e-2 1.733408525992e-3 3.323401267985e-2 4.786405307073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998368821485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784367034845e-1 5.181185459999e-1 4.428814917672e-1 7.573622151629e-1 4.431306119906e-1 5.075611319617e-1 1.775193440470e-1 5.092046236921e-1 4.770229652051e-2 3.268149618853e-2 2.006359815515e-3 3.445737207682e-2 4.730662877803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987872245404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931423500439e-1 5.837490724384e-1 4.081079028707e-1 5.880987279809e-1 3.921875965512e-1 5.317604780117e-1 2.929238093552e-1 5.178590559858e-1 5.075472011639e-2 5.827904164380e-2 5.840302590902e-2 5.917115401121e-2 5.343531048595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978994032030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860736665733e-1 5.884651475643e-1 3.838304653469e-1 5.738601953869e-1 3.966183776935e-1 5.515024494949e-1 2.939118140576e-1 5.238042345300e-1 4.847949562533e-2 6.184056608611e-2 6.554673106139e-2 5.210425780093e-2 5.295663080857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017439847933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922432643659e-1 5.093743532804e-1 4.635946213623e-1 7.627517090100e-1 4.470013241788e-1 4.808305646289e-1 1.820338190064e-1 5.181312220733e-1 4.685336122830e-2 2.645720539002e-2 4.913445009008e-3 3.438751323427e-2 4.886744516581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994458909265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738321725279e-1 5.203799496015e-1 4.478886065362e-1 7.506199799688e-1 4.347328298429e-1 5.048665920333e-1 1.804507224034e-1 5.141304451628e-1 4.798027532045e-2 3.529925582288e-2 2.245490766117e-3 3.478224372566e-2 4.725034555345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021206835310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996525754721e-1 5.073468550146e-1 4.614701348982e-1 7.629294991177e-1 4.528543634707e-1 4.826918241945e-1 1.759112613624e-1 5.143043070208e-1 4.628206635414e-2 2.673688731395e-2 3.445561757709e-3 3.730741069748e-2 5.027408863616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017428429235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968865820524e-1 5.079346740384e-1 4.437256167732e-1 7.639279469699e-1 4.685379181466e-1 5.115513591710e-1 1.785759562704e-1 4.833189964894e-1 4.893838281954e-2 3.378807472116e-2 4.101995462759e-3 2.910509888995e-2 4.703582743037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997077896677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771067869679e-1 5.188829688365e-1 4.506280029688e-1 7.586654760945e-1 4.385090856527e-1 5.058868062060e-1 1.776025079643e-1 5.056172621516e-1 4.842515990817e-2 3.412021631543e-2 2.333987818979e-3 3.317028997919e-2 4.612934581299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999247571852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780923748092e-1 5.179873133403e-1 4.427688678343e-1 7.639242159295e-1 4.478751736315e-1 5.060493799658e-1 1.726726523125e-1 5.060073792899e-1 4.728064593657e-2 3.459157111226e-2 1.903539963246e-3 3.241000123617e-2 4.768445649055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991621098656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866612143141e-1 5.852393775055e-1 4.096720357950e-1 5.818573272770e-1 3.877443774618e-1 5.294199842449e-1 3.049447513175e-1 5.182499335001e-1 5.158064812195e-2 6.100087227781e-2 6.067940881136e-2 6.050150759941e-2 5.406966042894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015538346259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977040745054e-1 5.076846707742e-1 4.543594187110e-1 7.526394046184e-1 4.692605470902e-1 5.011699900869e-1 1.849299409480e-1 4.851057687190e-1 4.755390572193e-2 3.293282388796e-2 5.516861526212e-3 2.930440579503e-2 4.737653387446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990841292816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767136770844e-1 5.200218439340e-1 4.441147806288e-1 7.523489128711e-1 4.413532417123e-1 5.071546612739e-1 1.787579454814e-1 5.070410471291e-1 4.801566465039e-2 3.310247405258e-2 2.700673120866e-3 3.272532449910e-2 4.679104637773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992455237341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783521539627e-1 5.181143346905e-1 4.530488745900e-1 7.525963282040e-1 4.363391442040e-1 4.995737052408e-1 1.806257201995e-1 5.111094722672e-1 4.773667463568e-2 3.206444924152e-2 3.024040046789e-3 3.336257361480e-2 4.650776644312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016727113290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929230871274e-1 5.099189558060e-1 4.407832821239e-1 7.501390592410e-1 4.735871892198e-1 5.131619121401e-1 1.897611297229e-1 4.840202600118e-1 4.763699090413e-2 3.398812976038e-2 6.493604423918e-3 2.702896783373e-2 4.728454497517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974678599646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845563299621e-1 5.893746120061e-1 3.798878399171e-1 5.699919774628e-1 4.032064809188e-1 5.527075121967e-1 2.962575836395e-1 5.195662525851e-1 4.886193356623e-2 6.091607413895e-2 6.599455290495e-2 5.161508952725e-2 5.174236081997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015340934481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929279892562e-1 5.100252567650e-1 4.678548890987e-1 7.581028609875e-1 4.446865399155e-1 4.791072595862e-1 1.816114585587e-1 5.188436095416e-1 4.661554681431e-2 2.621299265664e-2 5.325204087532e-3 3.542038545806e-2 4.860694175552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997104790786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783673230204e-1 5.188275211219e-1 4.425053168672e-1 7.561665317334e-1 4.427373381069e-1 5.080351705840e-1 1.782329189095e-1 5.058383688596e-1 4.826037062732e-2 3.365231214969e-2 2.383890957351e-3 3.493059275771e-2 4.716713509064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995387316134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764821607372e-1 5.197149104936e-1 4.408382081240e-1 7.585150957527e-1 4.469712939128e-1 5.117837539862e-1 1.739749104094e-1 5.050971297257e-1 4.794353289629e-2 3.266061838526e-2 1.886230920661e-3 3.242557662598e-2 4.709389416390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997823368640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784709047812e-1 5.181060560162e-1 4.451779603065e-1 7.565051059365e-1 4.450465069296e-1 5.038362107082e-1 1.791004798919e-1 5.075337222090e-1 4.680198889132e-2 3.291340502914e-2 2.652997802903e-3 3.373065368886e-2 4.794737644896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000187829428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807121479381e-1 5.165735926636e-1 4.536329271832e-1 7.568007045710e-1 4.413748122110e-1 4.973189556050e-1 1.787886767572e-1 5.093736480989e-1 4.733917711040e-2 3.283611095638e-2 3.103953798939e-3 3.507493106896e-2 4.725819146555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017863653394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951709948562e-1 5.080386800534e-1 4.734284719835e-1 7.535291935561e-1 4.473130873794e-1 4.710941492911e-1 1.862960557749e-1 5.206217933379e-1 4.570804831211e-2 2.594724261472e-2 5.822646853941e-3 3.605545729101e-2 4.883783208929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994023302505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775890882177e-1 5.195059465498e-1 4.392454678124e-1 7.500603467751e-1 4.465030576079e-1 5.060287953335e-1 1.793152519819e-1 5.101978581467e-1 4.627407689999e-2 3.304751779393e-2 2.691734127774e-3 3.440380316618e-2 4.916035809223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994262315948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775173941207e-1 5.189821109006e-1 4.429952719657e-1 7.571671149479e-1 4.420600481657e-1 5.099050250142e-1 1.740774751938e-1 5.090960765828e-1 4.790715910012e-2 3.260694037145e-2 1.895004756763e-3 3.299124174761e-2 4.706145308058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998804275410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796772306010e-1 5.170221362464e-1 4.507828113960e-1 7.579181976868e-1 4.450925959005e-1 5.024097835549e-1 1.776788691001e-1 5.042935272816e-1 4.771988135873e-2 3.236875973783e-2 2.665244379870e-3 3.450878345769e-2 4.666645470809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997470613408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826007926245e-1 5.164234444390e-1 4.430922646347e-1 7.630072559255e-1 4.453776431826e-1 5.052356690023e-1 1.720470606776e-1 5.074556104421e-1 4.724688558135e-2 3.239290998581e-2 2.146869631301e-3 3.291419896872e-2 4.753000831285e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986504868481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195750168908e0 4.113389240203e-1 1.158173466694e0 1.138962136230e0 1.870566585002e0 1.510786916039e-1 7.843852417474e-2 -6.619344698163e-2 5.132645484407e-3 1.711590602619e-2 1.283934687259e-2 9.723707528539e-3 3.578212917380e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985751691503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201100290151e0 4.082382667539e-1 1.698143522450e0 1.132385660231e0 1.341281515961e0 -1.354212239794e-2 7.524535233204e-2 9.533975618817e-2 3.926305052253e-3 1.129634322450e-2 1.271838010318e-2 1.501485320132e-2 4.603568253410e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975647283122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188408460255e0 4.157216489299e-1 1.692052396249e0 1.127233594573e0 1.335768397022e0 -8.804477731486e-3 7.746708505906e-2 9.976584267149e-2 3.914540715907e-3 1.151018264986e-2 1.294630303643e-2 1.516167533354e-2 4.501634358633e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983630853295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190410390594e0 4.134119393872e-1 1.154448567796e0 1.144652911251e0 1.861539657282e0 1.517867228465e-1 8.119639939765e-2 -6.292933081997e-2 5.507216754957e-3 1.719645522545e-2 1.282217925609e-2 9.803568506183e-3 3.784175817983e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002628683566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238419910256e0 3.879572647407e-1 1.700631444705e0 1.134891381793e0 1.356148256828e0 -1.801567569043e-2 7.285762084547e-2 8.323068765235e-2 3.934014833561e-3 1.090362531728e-2 1.239039738662e-2 1.455409065444e-2 4.725664244171e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986171869016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204439176222e0 4.059024173531e-1 1.696912478164e0 1.126473428671e0 1.340562539310e0 -1.087520953888e-2 7.700698767061e-2 9.759742617725e-2 4.214620929374e-3 1.120602479183e-2 1.300422130435e-2 1.488717007499e-2 4.840587887365e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999730533056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235443340747e0 3.903120744200e-1 1.179433396837e0 1.136797392879e0 1.871910977528e0 1.352937140701e-1 7.323070825795e-2 -6.916640444152e-2 4.869783397109e-3 1.654226774125e-2 1.241012631799e-2 9.075981073717e-3 3.577174229051e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991596722742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218658885850e0 4.007651150032e-1 1.649161176965e0 1.127783520813e0 1.395710031183e0 -2.110294372291e-3 7.645302593249e-2 7.701442958093e-2 3.807303774113e-3 1.157439704565e-2 1.241870000992e-2 1.545353655645e-2 4.906894400170e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.957160479467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171307596719e0 4.256973239540e-1 1.137483252233e0 1.111507096408e0 1.837547839613e0 1.822360912386e-1 8.549695398785e-2 -4.527348669079e-2 5.324914770601e-3 1.730847733431e-2 1.482854106875e-2 9.514007159462e-3 4.181871671180e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975440477864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190620410098e0 4.151520575434e-1 1.657011956415e0 1.124810103810e0 1.360823263849e0 1.553171173613e-3 8.349088405763e-2 9.257767087830e-2 4.066289644151e-3 1.169327891168e-2 1.277842101483e-2 1.590449082408e-2 4.958479644860e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985811768895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214222148307e0 4.031623821741e-1 1.680185700822e0 1.114524888810e0 1.381365976459e0 -8.902726928267e-3 7.445292786548e-2 7.998278952584e-2 3.625281201927e-3 1.137774586289e-2 1.238761245679e-2 1.507735683676e-2 4.349685501198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980350588253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195832748412e0 4.113342097623e-1 1.702445577524e0 1.115145919678e0 1.338384581691e0 -1.140029052736e-2 7.861484999091e-2 1.016145677610e-1 4.125322748828e-3 1.131275287578e-2 1.310680153933e-2 1.503543890098e-2 4.798107895652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972104411669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192326822377e0 4.142558735843e-1 1.682961866866e0 1.111176293536e0 1.344615364912e0 -5.573441722792e-3 8.056027268599e-2 1.029915715326e-1 4.176454506416e-3 1.146323454401e-2 1.318232352258e-2 1.510659218760e-2 4.861183137890e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970377610236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186428090986e0 4.172115186654e-1 1.677649532452e0 1.107907770389e0 1.349513444360e0 -1.968014252270e-3 8.097713668011e-2 1.036697752748e-1 4.061775604892e-3 1.148427044167e-2 1.349142434709e-2 1.509689208365e-2 4.853993204530e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002073143941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236592465807e0 3.893877446141e-1 1.692458810037e0 1.138418354668e0 1.363406203132e0 -1.591631153099e-2 7.185020348986e-2 7.957795288727e-2 3.816728121556e-3 1.102464288643e-2 1.231383992318e-2 1.450582849990e-2 4.636681405678e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991253047586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221372415521e0 3.973129487555e-1 1.176549638713e0 1.127829476474e0 1.862277797879e0 1.466731220405e-1 7.493356058755e-2 -6.322925833556e-2 5.067511409147e-3 1.652303330115e-2 1.300316791747e-2 9.105959716238e-3 3.833673605999e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.011287708226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.256306443448e0 3.789658719408e-1 1.219079190604e0 1.119841846662e0 1.870953310941e0 1.252830413615e-1 6.762012574671e-2 -7.208411744298e-2 4.861463529226e-3 1.585876182604e-2 1.221988857475e-2 8.867531471523e-3 3.514349563035e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964772420910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176344461738e0 4.222596313993e-1 1.677230428227e0 1.118028826155e0 1.330113738521e0 1.616690489621e-4 8.222611071372e-2 1.089939166681e-1 4.217460037025e-3 1.162502392933e-2 1.349493824805e-2 1.526115443129e-2 4.815061793171e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.404669360311e-2" y3="-2.249592049602e-2" z3="5.978022767363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.195575946628e0" y3="6.841532071181e-1" z3="-1.881128366353e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169667059157e0" y3="2.134053953249e0" z3="-2.523866896112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.039018920926e-2" y3="2.896188068182e0" z3="6.975418430607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506621941819e0" y3="-1.390094980196e-2" z3="1.218017803427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266987872227e0" y3="6.855837561998e-1" z3="-1.798159690349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277136588604e0" y3="2.184240118906e0" z3="-1.146985990923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512116805786e0" y3="2.874035127945e0" z3="2.159974528842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944905234250e0" y3="6.273158812282e-3" z3="1.266351573823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701066826231e0" y3="7.192155609592e-1" z3="9.727581285372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679795737821e0" y3="2.141338009448e0" z3="1.079330857423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903355931409e0" y3="2.882840297326e0" z3="-1.065134679188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362750272270e0" y3="-2.461906205644e-2" z3="2.353177627029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166787900902e0" y3="6.827808029114e-1" z3="4.391358051718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.190620154525e0" y3="2.125675704764e0" z3="-2.262605271776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396750812685e0" y3="2.861972123062e0" z3="1.262884166475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870195557112e0" y3="-1.503488181246e-2" z3="1.086879827158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629208008296e0" y3="6.716306745490e-1" z3="-1.968210111138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634048655068e0" y3="2.188380488771e0" z3="-5.072718833274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860677258725e0" y3="2.843132218444e0" z3="3.043309278171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230443538857e1" y3="-1.404148219871e-2" z3="2.498814210228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105987186165e1" y3="6.956331423121e-1" z3="2.229414873704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106135077312e1" y3="2.137016830814e0" z3="2.853880134148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226689355171e1" y3="2.854453378695e0" z3="2.692100997206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472392073124e1" y3="1.454894538184e-2" z3="1.157845463361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411036008e1" y3="6.858474506429e-1" z3="1.432382624897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348796787086e1" y3="2.132788113647e0" z3="-7.764560149191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475038884424e1" y3="2.887388461589e0" z3="-8.921950737424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725072917853e1" y3="-1.232250595078e-2" z3="-2.441619280250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594305407766e1" y3="7.482721383552e-1" z3="-2.771258829562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600444862893e1" y3="2.158752846009e0" z3="3.200064607846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719010336842e1" y3="2.836156243387e0" z3="1.417402343012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969951236629e1" y3="1.604415420515e-2" z3="9.060574623150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846852859222e1" y3="7.371731206004e-1" z3="2.089786847315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841982528779e1" y3="2.105279680940e0" z3="6.991937555777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964633441807e1" y3="2.864973032692e0" z3="-1.440931333211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.393488655747e-2" y3="4.258521374513e0" z3="2.550760539926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233168507025e0" y3="4.966781670834e0" z3="2.605482425393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230513548141e0" y3="6.392035283784e0" z3="3.081946737779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.448965552538e-3" y3="7.101520365889e0" z3="3.425816357547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494093942078e0" y3="4.281776611686e0" z3="3.617955073872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255950434591e0" y3="4.988616381853e0" z3="3.671371152634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242335866492e0" y3="6.377994265749e0" z3="3.916785648244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476971376534e0" y3="7.118232732217e0" z3="3.262252073829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933807816833e0" y3="4.293554836208e0" z3="2.495970784502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715910535033e0" y3="4.992273038994e0" z3="3.831440293603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733060850713e0" y3="6.406085049329e0" z3="3.097652857705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934126928604e0" y3="7.079713914701e0" z3="8.319342134631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385523614768e0" y3="4.241917789654e0" z3="2.649637397718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151160835890e0" y3="4.967877988183e0" z3="2.635880787896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169835626754e0" y3="6.387558229429e0" z3="1.751532759690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392596168837e0" y3="7.070372721727e0" z3="6.939449548074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845318528104e0" y3="4.249266136835e0" z3="4.076851103491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619056430425e0" y3="4.954522181499e0" z3="3.591267864135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608790091955e0" y3="6.361195648022e0" z3="2.487219466924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849708186451e0" y3="7.058141666602e0" z3="1.793174197453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228461008935e1" y3="4.252898971470e0" z3="3.608957281704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106231018589e1" y3="4.963571143787e0" z3="4.386730271188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105274257938e1" y3="6.381439869863e0" z3="3.496953085076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229390247221e1" y3="7.118149585094e0" z3="3.130740949603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475185327540e1" y3="4.306484106230e0" z3="2.433487963119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352986574005e1" y3="4.987532170423e0" z3="3.543860236908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353176996648e1" y3="6.392728707393e0" z3="4.085983251264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475091025439e1" y3="7.099825558237e0" z3="3.594834047256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721220803389e1" y3="4.270895541581e0" z3="1.839223983066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597668881314e1" y3="4.988064638936e0" z3="2.526497362970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596288754909e1" y3="6.387202578799e0" z3="2.842278568960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716296088342e1" y3="7.121544665796e0" z3="-7.367467106698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967093752917e1" y3="4.279536981282e0" z3="1.775773669064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842543021255e1" y3="4.946662397041e0" z3="1.716004884221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846109481679e1" y3="6.371837801940e0" z3="-1.092404233129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968403139103e1" y3="7.105987372643e0" z3="1.537322978425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.701749284960e-2" y3="8.498887502153e0" z3="2.087906506915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229694338661e0" y3="9.217626736055e0" z3="1.939497125263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223705230646e0" y3="1.065274180609e1" z3="1.919500626431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268887000590e-2" y3="1.137103413739e1" z3="1.003097668516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459208407278e0" y3="8.492342418817e0" z3="1.733454724514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213667630040e0" y3="9.186098836947e0" z3="-6.920442978155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242247453127e0" y3="1.066543427208e1" z3="-1.512856274824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501214574645e0" y3="1.136014102859e1" z3="1.560037338841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913888277403e0" y3="8.483066785934e0" z3="-3.255540982552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652257789397e0" y3="9.224121434295e0" z3="-1.976439007378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706949830419e0" y3="1.065778825358e1" z3="1.062896375209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932835399726e0" y3="1.134552903137e1" z3="2.779402995219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428875303917e0" y3="8.498394764391e0" z3="-2.171211494825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170571865128e0" y3="9.266272186941e0" z3="-3.238758520130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.174880142131e0" y3="1.065399709480e1" z3="1.287813266256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380852286078e0" y3="1.132322984229e1" z3="2.917919169321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846156220109e0" y3="8.483796347093e0" z3="-1.929653115320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633236575507e0" y3="9.246741046500e0" z3="5.923372468160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627695234424e0" y3="1.060712684458e1" z3="1.981338067645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872526846815e0" y3="1.133194630412e1" z3="2.358929119797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231676798653e1" y3="8.467478972290e0" z3="4.579335324930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111385587401e1" y3="9.220728936717e0" z3="-2.739499313966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109255805603e1" y3="1.066389122310e1" z3="4.839832321033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228257690632e1" y3="1.136800945375e1" z3="1.586115769148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478660348361e1" y3="8.499699831688e0" z3="1.189355700261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354909094720e1" y3="9.142488006776e0" z3="-2.154497061084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352694911258e1" y3="1.069921297127e1" z3="-2.094977717737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477429167399e1" y3="1.137844200103e1" z3="6.036165503939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720804159159e1" y3="8.550025233134e0" z3="1.504000984359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598084517761e1" y3="9.230205593208e0" z3="1.090410179545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598011248439e1" y3="1.066408290602e1" z3="5.956902438526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722121449219e1" y3="1.132174574284e1" z3="1.551051989614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966086701557e1" y3="8.513938368209e0" z3="1.795105777990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842755887786e1" y3="9.219090508334e0" z3="1.999484755590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842517941335e1" y3="1.064393631692e1" z3="2.554317502846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967765839752e1" y3="1.135409566297e1" z3="2.675711921196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.337900319139e-4" y3="1.274890838160e1" z3="9.383542323698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202213843598e0" y3="1.348922696259e1" z3="1.952180870532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222273589949e0" y3="1.489110167139e1" z3="5.352892820399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.927127167279e-3" y3="1.560322050323e1" z3="-3.543513074181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502944451982e0" y3="1.275370361687e1" z3="2.574940475335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266571656009e0" y3="1.343414294994e1" z3="-1.393722563249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286698168283e0" y3="1.488988942742e1" z3="-3.130496828619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496192359656e0" y3="1.560882644733e1" z3="5.003951686924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929594871987e0" y3="1.275929176781e1" z3="4.343884026365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710805890048e0" y3="1.346544200141e1" z3="3.564302098200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689028313121e0" y3="1.489836601942e1" z3="2.588830161497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920733752657e0" y3="1.560147797022e1" z3="2.655728660089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391853269818e0" y3="1.275977782836e1" z3="4.160908855364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165920244949e0" y3="1.347023398307e1" z3="4.386495751733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168209724222e0" y3="1.488381119918e1" z3="3.131765156349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383118983366e0" y3="1.555576311006e1" z3="1.454300102814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857713904409e0" y3="1.274606341615e1" z3="3.092243315728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613008486149e0" y3="1.347201258799e1" z3="3.316916947301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586191174311e0" y3="1.486296996371e1" z3="1.812425853249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822278676217e0" y3="1.559479792121e1" z3="-1.679636175336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230668168728e1" y3="1.275932710995e1" z3="3.694721378718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107436876049e1" y3="1.343425712488e1" z3="2.956027738306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110125520254e1" y3="1.485422317357e1" z3="-6.741660689671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235351335969e1" y3="1.558347943773e1" z3="5.692309913003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473224088201e1" y3="1.277950310400e1" z3="2.285082482806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353672190040e1" y3="1.347864393584e1" z3="3.481155685635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353343595124e1" y3="1.490838596338e1" z3="2.368566337787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477713406650e1" y3="1.562844085593e1" z3="2.200960056795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725494818193e1" y3="1.275785734076e1" z3="-6.676277269081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596263081072e1" y3="1.349966667438e1" z3="-4.956936621034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599660817754e1" y3="1.493354566383e1" z3="2.097885856742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722106706373e1" y3="1.561738007562e1" z3="2.682558552277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968473960753e1" y3="1.277704307762e1" z3="2.847834215406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847506273449e1" y3="1.349245820581e1" z3="2.181796512514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846556946345e1" y3="1.488663476337e1" z3="2.537049199309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969741295030e1" y3="1.560245588560e1" z3="1.990242071978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.898102504186e-3" y3="1.707758077888e1" z3="-2.061352796336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230563473449e0" y3="1.775637880344e1" z3="1.694930677204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215094175861e0" y3="1.916546510580e1" z3="2.412946274308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595096665808e-2" y3="1.985981578497e1" z3="1.909009175370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474965993582e0" y3="1.702063831772e1" z3="1.333680230971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265977996937e0" y3="1.775873283378e1" z3="6.071956754459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258319773230e0" y3="1.914221618697e1" z3="1.932674340856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497428687888e0" y3="1.985188960539e1" z3="2.446486741141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896794059184e0" y3="1.699663129821e1" z3="1.735409241184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702122248713e0" y3="1.772111451287e1" z3="2.342311950408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706738434391e0" y3="1.914042079672e1" z3="2.381368805990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934806345188e0" y3="1.986208721656e1" z3="1.871528541338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397230224575e0" y3="1.697372017407e1" z3="-2.158532650543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113478037383e0" y3="1.772348216283e1" z3="-1.532216550420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150715815945e0" y3="1.915844181093e1" z3="8.174084101420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374311730351e0" y3="1.983855390691e1" z3="7.195879167918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848355762954e0" y3="1.704625130250e1" z3="8.804892243472e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638484478521e0" y3="1.773569358045e1" z3="2.471941516210e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624896776845e0" y3="1.913103086737e1" z3="5.685241882365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852869465277e0" y3="1.982772188267e1" z3="1.343369879775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230827377808e1" y3="1.699493127253e1" z3="-2.894481042142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106022735182e1" y3="1.772865833006e1" z3="-3.036827165469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108436886536e1" y3="1.912604961091e1" z3="1.031308466214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231836251240e1" y3="1.984524726914e1" z3="1.470310173562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480159320641e1" y3="1.702763992679e1" z3="1.394495929468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358165971967e1" y3="1.774826235486e1" z3="-2.225424037684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354306040919e1" y3="1.918373960845e1" z3="4.097818245574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475901647255e1" y3="1.987170590720e1" z3="4.278006845600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722964473462e1" y3="1.703592507752e1" z3="3.147377943284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601198690912e1" y3="1.773253906919e1" z3="2.240780615526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600769272101e1" y3="1.915126189407e1" z3="8.207849845883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721750514830e1" y3="1.983885469960e1" z3="5.625897595954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969495080171e1" y3="1.703180701200e1" z3="2.376758147815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845563916755e1" y3="1.773831362193e1" z3="3.170201991359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845421796586e1" y3="1.914978300901e1" z3="2.283857009709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967446414152e1" y3="1.987777483447e1" z3="2.068962038053e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.134779652903e-1" y3="1.644093945034e1" z3="-1.539893637275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699604609960e0" y3="1.731401511428e1" z3="-1.442894041496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301523535010e1" y3="1.736553011906e1" z3="-1.514997149324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.425603369673e0" y3="1.401004602567e1" z3="-1.500260860675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046602703710e1" y3="1.512897974770e1" z3="-1.379507326379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658848846046e1" y3="1.314446340749e1" z3="-1.315492609578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250781936755e0" y3="9.890380044726e0" z3="-1.375305311939e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906408825095e0" y3="8.943439159221e0" z3="-1.534399156842e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349977742089e1" y3="9.934157699284e0" z3="-1.422079832927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.143861294475e0" y3="8.794646770333e0" z3="-1.524963187648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046066300414e1" y3="8.789965998241e0" z3="-1.485805749395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776856725892e1" y3="6.720228507713e0" z3="-1.339505527006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.861112609934e0" y3="2.581194579203e0" z3="-1.448125333583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506365530771e0" y3="2.586883797964e0" z3="-1.407823237024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406250228462e1" y3="2.557738101857e0" z3="-1.350202669753e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302608715758e0" y3="1.479194844223e0" z3="-1.393532912958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.662879188104e0" y3="1.488103932092e0" z3="-1.373950540521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662155668777e1" y3="3.526514086857e-1" z3="-1.510922052780e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.014,-.0225,.0598;-1.1956,.6842,-.0019;-1.1697,2.1341,-.2524;.0304,2.8962,.0698;2.5066,-.0139,.1218;1.267,.6856,-.1798;1.2771,2.1842,-.1147;2.5121,2.874,.216;4.9449,.0063,.1266;3.7011,.7192,.0973;3.6798,2.1413,.1079;4.9034,2.8828,-.1065;7.3628,-.0246,.0235;6.1668,.6828,.0044;6.1906,2.1257,-.2263;7.3968,2.862,.1263;9.8702,-.015,.1087;8.6292,.6716,-.1968;8.634,2.1884,-.0507;9.8607,2.8431,.3043;12.3044,-.014,.2499;11.0599,.6956,.2229;11.0614,2.137,.2854;12.2669,2.8545,.2692;14.7239,.0145,.0116;13.5241,.6858,.1432;13.488,2.1328,-.0776;14.7504,2.8874,-.0892;17.2507,-.0123,-.2442;15.9431,.7483,-.2771;16.0044,2.1588,.032;17.1901,2.8362,.1417;19.6995,.016,.0906;18.4685,.7372,.0209;18.4198,2.1053,.0699;19.6463,2.865,-.1441;.0139,4.2585,.2551;-1.2332,4.9668,.2605;-1.2305,6.392,.3082;.0044,7.1015,.3426;2.4941,4.2818,.3618;1.256,4.9886,.3671;1.2423,6.378,.3917;2.477,7.1182,.3262;4.9338,4.2936,.2496;3.7159,4.9923,.3831;3.7331,6.4061,.3098;4.9341,7.0797,.0832;7.3855,4.2419,.265;6.1512,4.9679,.2636;6.1698,6.3876,.1752;7.3926,7.0704,.0694;9.8453,4.2493,.4077;8.6191,4.9545,.3591;8.6088,6.3612,.2487;9.8497,7.0581,.1793;12.2846,4.2529,.3609;11.0623,4.9636,.4387;11.0527,6.3814,.3497;12.2939,7.1181,.3131;14.7519,4.3065,.2433;13.5299,4.9875,.3544;13.5318,6.3927,.4086;14.7509,7.0998,.3595;17.2122,4.2709,.1839;15.9767,4.9881,.2526;15.9629,6.3872,.2842;17.163,7.1215,-.0737;19.6709,4.2795,.1776;18.4254,4.9467,.1716;18.4611,6.3718,-.1092;19.684,7.106,.1537;-.027,8.4989,.2088;-1.2297,9.2176,.1939;-1.2237,10.6527,.192;-.0127,11.371,.1003;2.4592,8.4923,.1733;1.2137,9.1861,-.0692;1.2422,10.6654,-.1513;2.5012,11.3601,.156;4.9139,8.4831,-.3256;3.6523,9.2241,-.1976;3.7069,10.6578,.1063;4.9328,11.3455,.2779;7.4289,8.4984,-.2171;6.1706,9.2663,-.3239;6.1749,10.654,.1288;7.3809,11.3232,.2918;9.8462,8.4838,-.193;8.6332,9.2467,.0592;8.6277,10.6071,.1981;9.8725,11.3319,.2359;12.3168,8.4675,.0458;11.1139,9.2207,-.2739;11.0926,10.6639,.0484;12.2826,11.368,.1586;14.7866,8.4997,.1189;13.5491,9.1425,-.2154;13.5269,10.6992,-.2095;14.7743,11.3784,.0604;17.208,8.55,.1504;15.9808,9.2302,.109;15.9801,10.6641,.0596;17.2212,11.3217,.1551;19.6609,8.5139,.1795;18.4276,9.2191,.1999;18.4252,10.6439,.2554;19.6777,11.3541,.2676;-.0003,12.7489,.0938;-1.2022,13.4892,.1952;-1.2223,14.8911,.0535;-.0079,15.6032,-.3544;2.5029,12.7537,.2575;1.2666,13.4341,-.1394;1.2867,14.8899,-.313;2.4962,15.6088,.05;4.9296,12.7593,.4344;3.7108,13.4654,.3564;3.689,14.8984,.2589;4.9207,15.6015,.2656;7.3919,12.7598,.4161;6.1659,13.4702,.4386;6.1682,14.8838,.3132;7.3831,15.5558,.1454;9.8577,12.7461,.3092;8.613,13.472,.3317;8.5862,14.863,.1812;9.8223,15.5948,-.168;12.3067,12.7593,.3695;11.0744,13.4343,.2956;11.1013,14.8542,-.0674;12.3535,15.5835,.0569;14.7322,12.7795,.2285;13.5367,13.4786,.3481;13.5334,14.9084,.2369;14.7771,15.6284,.2201;17.2549,12.7579,-.0668;15.9626,13.4997,-.0496;15.9966,14.9335,.2098;17.2211,15.6174,.2683;19.6847,12.777,.2848;18.4751,13.4925,.2182;18.4656,14.8866,.2537;19.6974,15.6025,.199;.0039,17.0776,-.2061;-1.2306,17.7564,.1695;-1.2151,19.1655,.2413;.016,19.8598,.1909;2.475,17.0206,.1334;1.266,17.7587,.0607;1.2583,19.1422,.1933;2.4974,19.8519,.2446;4.8968,16.9966,.1735;3.7021,17.7211,.2342;3.7067,19.1404,.2381;4.9348,19.8621,.1872;7.3972,16.9737,-.2159;6.1135,17.7235,-.1532;6.1507,19.1584,.0817;7.3743,19.8386,.072;9.8484,17.0463,.0088;8.6385,17.7357,.0025;8.6249,19.131,.0569;9.8529,19.8277,.1343;12.3083,16.9949,-.2894;11.0602,17.7287,-.0304;11.0844,19.126,.1031;12.3184,19.8452,.147;14.8016,17.0276,.1394;13.5817,17.7483,-.2225;13.5431,19.1837,.041;14.759,19.8717,.0428;17.2296,17.0359,.3147;16.012,17.7325,.2241;16.0077,19.1513,.0821;17.2175,19.8389,.0563;19.695,17.0318,.2377;18.4556,17.7383,.317;18.4542,19.1498,.2284;19.6745,19.8778,.2069;-.1135,16.4409,-1.5399;6.6996,17.314,-1.4429;13.0152,17.3655,-1.515;1.4256,14.01,-1.5003;10.466,15.129,-1.3795;16.5885,13.1445,-1.3155;1.2508,9.8904,-1.3753;6.9064,8.9434,-1.5344;13.4998,9.9342,-1.4221;4.1439,8.7946,-1.525;10.4607,8.79,-1.4858;17.7686,6.7202,-1.3395;-1.8611,2.5812,-1.4481;5.5064,2.5869,-1.4078;14.0625,2.5577,-1.3502;1.3026,1.4792,-1.3935;8.6629,1.4881,-1.374;16.6216,.3527,-1.5109;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="87">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.404669360311e-2" y3="-2.249592049602e-2" z3="5.978022767363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.195575946628e0" y3="6.841532071181e-1" z3="-1.881128366353e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169667059157e0" y3="2.134053953249e0" z3="-2.523866896112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.039018920926e-2" y3="2.896188068182e0" z3="6.975418430607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506621941819e0" y3="-1.390094980196e-2" z3="1.218017803427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266987872227e0" y3="6.855837561998e-1" z3="-1.798159690349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277136588604e0" y3="2.184240118906e0" z3="-1.146985990923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512116805786e0" y3="2.874035127945e0" z3="2.159974528842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944905234250e0" y3="6.273158812282e-3" z3="1.266351573823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701066826231e0" y3="7.192155609592e-1" z3="9.727581285372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679795737821e0" y3="2.141338009448e0" z3="1.079330857423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903355931409e0" y3="2.882840297326e0" z3="-1.065134679188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362750272270e0" y3="-2.461906205644e-2" z3="2.353177627029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166787900902e0" y3="6.827808029114e-1" z3="4.391358051718e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.190620154525e0" y3="2.125675704764e0" z3="-2.262605271776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396750812685e0" y3="2.861972123062e0" z3="1.262884166475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870195557112e0" y3="-1.503488181246e-2" z3="1.086879827158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629208008296e0" y3="6.716306745490e-1" z3="-1.968210111138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634048655068e0" y3="2.188380488771e0" z3="-5.072718833274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860677258725e0" y3="2.843132218444e0" z3="3.043309278171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230443538857e1" y3="-1.404148219871e-2" z3="2.498814210228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105987186165e1" y3="6.956331423121e-1" z3="2.229414873704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106135077312e1" y3="2.137016830814e0" z3="2.853880134148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226689355171e1" y3="2.854453378695e0" z3="2.692100997206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472392073124e1" y3="1.454894538184e-2" z3="1.157845463361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411036008e1" y3="6.858474506429e-1" z3="1.432382624897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348796787086e1" y3="2.132788113647e0" z3="-7.764560149191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475038884424e1" y3="2.887388461589e0" z3="-8.921950737424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725072917853e1" y3="-1.232250595078e-2" z3="-2.441619280250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594305407766e1" y3="7.482721383552e-1" z3="-2.771258829562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600444862893e1" y3="2.158752846009e0" z3="3.200064607846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719010336842e1" y3="2.836156243387e0" z3="1.417402343012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969951236629e1" y3="1.604415420515e-2" z3="9.060574623150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846852859222e1" y3="7.371731206004e-1" z3="2.089786847315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841982528779e1" y3="2.105279680940e0" z3="6.991937555777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964633441807e1" y3="2.864973032692e0" z3="-1.440931333211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.393488655747e-2" y3="4.258521374513e0" z3="2.550760539926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233168507025e0" y3="4.966781670834e0" z3="2.605482425393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230513548141e0" y3="6.392035283784e0" z3="3.081946737779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.448965552538e-3" y3="7.101520365889e0" z3="3.425816357547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494093942078e0" y3="4.281776611686e0" z3="3.617955073872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255950434591e0" y3="4.988616381853e0" z3="3.671371152634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242335866492e0" y3="6.377994265749e0" z3="3.916785648244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476971376534e0" y3="7.118232732217e0" z3="3.262252073829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933807816833e0" y3="4.293554836208e0" z3="2.495970784502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715910535033e0" y3="4.992273038994e0" z3="3.831440293603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733060850713e0" y3="6.406085049329e0" z3="3.097652857705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934126928604e0" y3="7.079713914701e0" z3="8.319342134631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385523614768e0" y3="4.241917789654e0" z3="2.649637397718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151160835890e0" y3="4.967877988183e0" z3="2.635880787896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169835626754e0" y3="6.387558229429e0" z3="1.751532759690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392596168837e0" y3="7.070372721727e0" z3="6.939449548074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845318528104e0" y3="4.249266136835e0" z3="4.076851103491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619056430425e0" y3="4.954522181499e0" z3="3.591267864135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608790091955e0" y3="6.361195648022e0" z3="2.487219466924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849708186451e0" y3="7.058141666602e0" z3="1.793174197453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228461008935e1" y3="4.252898971470e0" z3="3.608957281704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106231018589e1" y3="4.963571143787e0" z3="4.386730271188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105274257938e1" y3="6.381439869863e0" z3="3.496953085076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229390247221e1" y3="7.118149585094e0" z3="3.130740949603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475185327540e1" y3="4.306484106230e0" z3="2.433487963119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352986574005e1" y3="4.987532170423e0" z3="3.543860236908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353176996648e1" y3="6.392728707393e0" z3="4.085983251264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475091025439e1" y3="7.099825558237e0" z3="3.594834047256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721220803389e1" y3="4.270895541581e0" z3="1.839223983066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597668881314e1" y3="4.988064638936e0" z3="2.526497362970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596288754909e1" y3="6.387202578799e0" z3="2.842278568960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716296088342e1" y3="7.121544665796e0" z3="-7.367467106698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967093752917e1" y3="4.279536981282e0" z3="1.775773669064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842543021255e1" y3="4.946662397041e0" z3="1.716004884221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846109481679e1" y3="6.371837801940e0" z3="-1.092404233129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968403139103e1" y3="7.105987372643e0" z3="1.537322978425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.701749284960e-2" y3="8.498887502153e0" z3="2.087906506915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229694338661e0" y3="9.217626736055e0" z3="1.939497125263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223705230646e0" y3="1.065274180609e1" z3="1.919500626431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.268887000590e-2" y3="1.137103413739e1" z3="1.003097668516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459208407278e0" y3="8.492342418817e0" z3="1.733454724514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213667630040e0" y3="9.186098836947e0" z3="-6.920442978155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242247453127e0" y3="1.066543427208e1" z3="-1.512856274824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501214574645e0" y3="1.136014102859e1" z3="1.560037338841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913888277403e0" y3="8.483066785934e0" z3="-3.255540982552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652257789397e0" y3="9.224121434295e0" z3="-1.976439007378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706949830419e0" y3="1.065778825358e1" z3="1.062896375209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932835399726e0" y3="1.134552903137e1" z3="2.779402995219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428875303917e0" y3="8.498394764391e0" z3="-2.171211494825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170571865128e0" y3="9.266272186941e0" z3="-3.238758520130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.174880142131e0" y3="1.065399709480e1" z3="1.287813266256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380852286078e0" y3="1.132322984229e1" z3="2.917919169321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846156220109e0" y3="8.483796347093e0" z3="-1.929653115320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633236575507e0" y3="9.246741046500e0" z3="5.923372468160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627695234424e0" y3="1.060712684458e1" z3="1.981338067645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872526846815e0" y3="1.133194630412e1" z3="2.358929119797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231676798653e1" y3="8.467478972290e0" z3="4.579335324930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111385587401e1" y3="9.220728936717e0" z3="-2.739499313966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109255805603e1" y3="1.066389122310e1" z3="4.839832321033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228257690632e1" y3="1.136800945375e1" z3="1.586115769148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478660348361e1" y3="8.499699831688e0" z3="1.189355700261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354909094720e1" y3="9.142488006776e0" z3="-2.154497061084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352694911258e1" y3="1.069921297127e1" z3="-2.094977717737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477429167399e1" y3="1.137844200103e1" z3="6.036165503939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720804159159e1" y3="8.550025233134e0" z3="1.504000984359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598084517761e1" y3="9.230205593208e0" z3="1.090410179545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598011248439e1" y3="1.066408290602e1" z3="5.956902438526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722121449219e1" y3="1.132174574284e1" z3="1.551051989614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966086701557e1" y3="8.513938368209e0" z3="1.795105777990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842755887786e1" y3="9.219090508334e0" z3="1.999484755590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842517941335e1" y3="1.064393631692e1" z3="2.554317502846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967765839752e1" y3="1.135409566297e1" z3="2.675711921196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.337900319139e-4" y3="1.274890838160e1" z3="9.383542323698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202213843598e0" y3="1.348922696259e1" z3="1.952180870532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222273589949e0" y3="1.489110167139e1" z3="5.352892820399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.927127167279e-3" y3="1.560322050323e1" z3="-3.543513074181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502944451982e0" y3="1.275370361687e1" z3="2.574940475335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266571656009e0" y3="1.343414294994e1" z3="-1.393722563249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286698168283e0" y3="1.488988942742e1" z3="-3.130496828619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496192359656e0" y3="1.560882644733e1" z3="5.003951686924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929594871987e0" y3="1.275929176781e1" z3="4.343884026365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710805890048e0" y3="1.346544200141e1" z3="3.564302098200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689028313121e0" y3="1.489836601942e1" z3="2.588830161497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920733752657e0" y3="1.560147797022e1" z3="2.655728660089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391853269818e0" y3="1.275977782836e1" z3="4.160908855364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165920244949e0" y3="1.347023398307e1" z3="4.386495751733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168209724222e0" y3="1.488381119918e1" z3="3.131765156349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383118983366e0" y3="1.555576311006e1" z3="1.454300102814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857713904409e0" y3="1.274606341615e1" z3="3.092243315728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613008486149e0" y3="1.347201258799e1" z3="3.316916947301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586191174311e0" y3="1.486296996371e1" z3="1.812425853249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822278676217e0" y3="1.559479792121e1" z3="-1.679636175336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230668168728e1" y3="1.275932710995e1" z3="3.694721378718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107436876049e1" y3="1.343425712488e1" z3="2.956027738306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110125520254e1" y3="1.485422317357e1" z3="-6.741660689671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235351335969e1" y3="1.558347943773e1" z3="5.692309913003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473224088201e1" y3="1.277950310400e1" z3="2.285082482806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353672190040e1" y3="1.347864393584e1" z3="3.481155685635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353343595124e1" y3="1.490838596338e1" z3="2.368566337787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477713406650e1" y3="1.562844085593e1" z3="2.200960056795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725494818193e1" y3="1.275785734076e1" z3="-6.676277269081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596263081072e1" y3="1.349966667438e1" z3="-4.956936621034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599660817754e1" y3="1.493354566383e1" z3="2.097885856742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722106706373e1" y3="1.561738007562e1" z3="2.682558552277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968473960753e1" y3="1.277704307762e1" z3="2.847834215406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847506273449e1" y3="1.349245820581e1" z3="2.181796512514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846556946345e1" y3="1.488663476337e1" z3="2.537049199309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969741295030e1" y3="1.560245588560e1" z3="1.990242071978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.898102504186e-3" y3="1.707758077888e1" z3="-2.061352796336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230563473449e0" y3="1.775637880344e1" z3="1.694930677204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215094175861e0" y3="1.916546510580e1" z3="2.412946274308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595096665808e-2" y3="1.985981578497e1" z3="1.909009175370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474965993582e0" y3="1.702063831772e1" z3="1.333680230971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265977996937e0" y3="1.775873283378e1" z3="6.071956754459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258319773230e0" y3="1.914221618697e1" z3="1.932674340856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497428687888e0" y3="1.985188960539e1" z3="2.446486741141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896794059184e0" y3="1.699663129821e1" z3="1.735409241184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702122248713e0" y3="1.772111451287e1" z3="2.342311950408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706738434391e0" y3="1.914042079672e1" z3="2.381368805990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934806345188e0" y3="1.986208721656e1" z3="1.871528541338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397230224575e0" y3="1.697372017407e1" z3="-2.158532650543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.113478037383e0" y3="1.772348216283e1" z3="-1.532216550420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150715815945e0" y3="1.915844181093e1" z3="8.174084101420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374311730351e0" y3="1.983855390691e1" z3="7.195879167918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848355762954e0" y3="1.704625130250e1" z3="8.804892243472e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638484478521e0" y3="1.773569358045e1" z3="2.471941516210e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624896776845e0" y3="1.913103086737e1" z3="5.685241882365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852869465277e0" y3="1.982772188267e1" z3="1.343369879775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230827377808e1" y3="1.699493127253e1" z3="-2.894481042142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106022735182e1" y3="1.772865833006e1" z3="-3.036827165469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108436886536e1" y3="1.912604961091e1" z3="1.031308466214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231836251240e1" y3="1.984524726914e1" z3="1.470310173562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480159320641e1" y3="1.702763992679e1" z3="1.394495929468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358165971967e1" y3="1.774826235486e1" z3="-2.225424037684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354306040919e1" y3="1.918373960845e1" z3="4.097818245574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475901647255e1" y3="1.987170590720e1" z3="4.278006845600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722964473462e1" y3="1.703592507752e1" z3="3.147377943284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601198690912e1" y3="1.773253906919e1" z3="2.240780615526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600769272101e1" y3="1.915126189407e1" z3="8.207849845883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721750514830e1" y3="1.983885469960e1" z3="5.625897595954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969495080171e1" y3="1.703180701200e1" z3="2.376758147815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845563916755e1" y3="1.773831362193e1" z3="3.170201991359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845421796586e1" y3="1.914978300901e1" z3="2.283857009709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967446414152e1" y3="1.987777483447e1" z3="2.068962038053e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.134779652903e-1" y3="1.644093945034e1" z3="-1.539893637275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699604609960e0" y3="1.731401511428e1" z3="-1.442894041496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301523535010e1" y3="1.736553011906e1" z3="-1.514997149324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.425603369673e0" y3="1.401004602567e1" z3="-1.500260860675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046602703710e1" y3="1.512897974770e1" z3="-1.379507326379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658848846046e1" y3="1.314446340749e1" z3="-1.315492609578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250781936755e0" y3="9.890380044726e0" z3="-1.375305311939e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906408825095e0" y3="8.943439159221e0" z3="-1.534399156842e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349977742089e1" y3="9.934157699284e0" z3="-1.422079832927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.143861294475e0" y3="8.794646770333e0" z3="-1.524963187648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046066300414e1" y3="8.789965998241e0" z3="-1.485805749395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776856725892e1" y3="6.720228507713e0" z3="-1.339505527006e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.861112609934e0" y3="2.581194579203e0" z3="-1.448125333583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506365530771e0" y3="2.586883797964e0" z3="-1.407823237024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406250228462e1" y3="2.557738101857e0" z3="-1.350202669753e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302608715758e0" y3="1.479194844223e0" z3="-1.393532912958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.662879188104e0" y3="1.488103932092e0" z3="-1.373950540521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662155668777e1" y3="3.526514086857e-1" z3="-1.510922052780e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.014,-.0225,.0598;-1.1956,.6842,-.0019;-1.1697,2.1341,-.2524;.0304,2.8962,.0698;2.5066,-.0139,.1218;1.267,.6856,-.1798;1.2771,2.1842,-.1147;2.5121,2.874,.216;4.9449,.0063,.1266;3.7011,.7192,.0973;3.6798,2.1413,.1079;4.9034,2.8828,-.1065;7.3628,-.0246,.0235;6.1668,.6828,.0044;6.1906,2.1257,-.2263;7.3968,2.862,.1263;9.8702,-.015,.1087;8.6292,.6716,-.1968;8.634,2.1884,-.0507;9.8607,2.8431,.3043;12.3044,-.014,.2499;11.0599,.6956,.2229;11.0614,2.137,.2854;12.2669,2.8545,.2692;14.7239,.0145,.0116;13.5241,.6858,.1432;13.488,2.1328,-.0776;14.7504,2.8874,-.0892;17.2507,-.0123,-.2442;15.9431,.7483,-.2771;16.0044,2.1588,.032;17.1901,2.8362,.1417;19.6995,.016,.0906;18.4685,.7372,.0209;18.4198,2.1053,.0699;19.6463,2.865,-.1441;.0139,4.2585,.2551;-1.2332,4.9668,.2605;-1.2305,6.392,.3082;.0044,7.1015,.3426;2.4941,4.2818,.3618;1.256,4.9886,.3671;1.2423,6.378,.3917;2.477,7.1182,.3262;4.9338,4.2936,.2496;3.7159,4.9923,.3831;3.7331,6.4061,.3098;4.9341,7.0797,.0832;7.3855,4.2419,.265;6.1512,4.9679,.2636;6.1698,6.3876,.1752;7.3926,7.0704,.0694;9.8453,4.2493,.4077;8.6191,4.9545,.3591;8.6088,6.3612,.2487;9.8497,7.0581,.1793;12.2846,4.2529,.3609;11.0623,4.9636,.4387;11.0527,6.3814,.3497;12.2939,7.1181,.3131;14.7519,4.3065,.2433;13.5299,4.9875,.3544;13.5318,6.3927,.4086;14.7509,7.0998,.3595;17.2122,4.2709,.1839;15.9767,4.9881,.2526;15.9629,6.3872,.2842;17.163,7.1215,-.0737;19.6709,4.2795,.1776;18.4254,4.9467,.1716;18.4611,6.3718,-.1092;19.684,7.106,.1537;-.027,8.4989,.2088;-1.2297,9.2176,.1939;-1.2237,10.6527,.192;-.0127,11.371,.1003;2.4592,8.4923,.1733;1.2137,9.1861,-.0692;1.2422,10.6654,-.1513;2.5012,11.3601,.156;4.9139,8.4831,-.3256;3.6523,9.2241,-.1976;3.7069,10.6578,.1063;4.9328,11.3455,.2779;7.4289,8.4984,-.2171;6.1706,9.2663,-.3239;6.1749,10.654,.1288;7.3809,11.3232,.2918;9.8462,8.4838,-.193;8.6332,9.2467,.0592;8.6277,10.6071,.1981;9.8725,11.3319,.2359;12.3168,8.4675,.0458;11.1139,9.2207,-.2739;11.0926,10.6639,.0484;12.2826,11.368,.1586;14.7866,8.4997,.1189;13.5491,9.1425,-.2154;13.5269,10.6992,-.2095;14.7743,11.3784,.0604;17.208,8.55,.1504;15.9808,9.2302,.109;15.9801,10.6641,.0596;17.2212,11.3217,.1551;19.6609,8.5139,.1795;18.4276,9.2191,.1999;18.4252,10.6439,.2554;19.6777,11.3541,.2676;-.0003,12.7489,.0938;-1.2022,13.4892,.1952;-1.2223,14.8911,.0535;-.0079,15.6032,-.3544;2.5029,12.7537,.2575;1.2666,13.4341,-.1394;1.2867,14.8899,-.313;2.4962,15.6088,.05;4.9296,12.7593,.4344;3.7108,13.4654,.3564;3.689,14.8984,.2589;4.9207,15.6015,.2656;7.3919,12.7598,.4161;6.1659,13.4702,.4386;6.1682,14.8838,.3132;7.3831,15.5558,.1454;9.8577,12.7461,.3092;8.613,13.472,.3317;8.5862,14.863,.1812;9.8223,15.5948,-.168;12.3067,12.7593,.3695;11.0744,13.4343,.2956;11.1013,14.8542,-.0674;12.3535,15.5835,.0569;14.7322,12.7795,.2285;13.5367,13.4786,.3481;13.5334,14.9084,.2369;14.7771,15.6284,.2201;17.2549,12.7579,-.0668;15.9626,13.4997,-.0496;15.9966,14.9335,.2098;17.2211,15.6174,.2683;19.6847,12.777,.2848;18.4751,13.4925,.2182;18.4656,14.8866,.2537;19.6974,15.6025,.199;.0039,17.0776,-.2061;-1.2306,17.7564,.1695;-1.2151,19.1655,.2413;.016,19.8598,.1909;2.475,17.0206,.1334;1.266,17.7587,.0607;1.2583,19.1422,.1933;2.4974,19.8519,.2446;4.8968,16.9966,.1735;3.7021,17.7211,.2342;3.7067,19.1404,.2381;4.9348,19.8621,.1872;7.3972,16.9737,-.2159;6.1135,17.7235,-.1532;6.1507,19.1584,.0817;7.3743,19.8386,.072;9.8484,17.0463,.0088;8.6385,17.7357,.0025;8.6249,19.131,.0569;9.8529,19.8277,.1343;12.3083,16.9949,-.2894;11.0602,17.7287,-.0304;11.0844,19.126,.1031;12.3184,19.8452,.147;14.8016,17.0276,.1394;13.5817,17.7483,-.2225;13.5431,19.1837,.041;14.759,19.8717,.0428;17.2296,17.0359,.3147;16.012,17.7325,.2241;16.0077,19.1513,.0821;17.2175,19.8389,.0563;19.695,17.0318,.2377;18.4556,17.7383,.317;18.4542,19.1498,.2284;19.6745,19.8778,.2069;-.1135,16.4409,-1.5399;6.6996,17.314,-1.4429;13.0152,17.3655,-1.515;1.4256,14.01,-1.5003;10.466,15.129,-1.3795;16.5885,13.1445,-1.3155;1.2508,9.8904,-1.3753;6.9064,8.9434,-1.5344;13.4998,9.9342,-1.4221;4.1439,8.7946,-1.525;10.4607,8.79,-1.4858;17.7686,6.7202,-1.3395;-1.8611,2.5812,-1.4481;5.5064,2.5869,-1.4078;14.0625,2.5577,-1.3502;1.3026,1.4792,-1.3935;8.6629,1.4881,-1.374;16.6216,.3527,-1.5109;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3114425</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3049124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0434118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.7095121</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.7594296</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9784508</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1076731</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1158411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0519864</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.2312000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0358215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0441613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5502942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9273944</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0396206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0089319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9012306</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321521</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1087606</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9465606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1357120</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9705361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298410</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1511144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0396425</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302596</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1540756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0837684</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300527</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1566290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1129456</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1608669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1365519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294927</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1612664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1423193</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1604821</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1493508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297067</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1590958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1523042</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297735</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1566051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1547915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297795</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1555438</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1550478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297802</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.154906</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.092389092319e-1 5.448330213395e-2 1.132572862047e-2 5.925784469192e-1 3.522836708063e-1 -9.440687186559e-2 1.647996814609e-2 -1.033289870898e-1 -5.662370846807e-2 3.294823904473e-2 -3.264168368350e-1 -7.258231081546e-2 2.012530812444e-1 2.673125955747e-1 2.896249138560e-3 6.578896818924e-2 -2.068012059762e-1 6.635890695438e-2 -5.530797020221e-2 4.312344645064e-1 2.036532115334e-1 -2.049966697373e-1 -2.393107822663e-1 -6.192360263852e-2 -4.632216461116e-1 1.375773022839e-1 -1.555167062945e-3 4.846293238562e-2 -3.037117137691e-1 -3.213986529632e-3 1.395723726726e-1 -1.536505693319e-2 -8.406780461446e-3 -1.281951586260e-1 7.882721065429e-2 1.994835164616e-2 6.006266313709e-2 -5.209581584113e-2 2.690082451736e-2 2.742375161046e-1 -1.430996916895e-1 -5.865289450850e-2 3.736827024828e-1 2.436433474193e-1 7.750881490904e-2 -6.744772294593e-1 4.897393283613e-1 -9.925120842032e-2 2.782908888635e-1 -4.718982415709e-1 
1.608566267876e-1 -2.701696441469e-1 4.562511410782e-1 1.696389463267e-1 2.473028499362e-1 -1.125676370436e0 -3.492536232277e-1 1.341152060637e-1 4.431851336480e-1 1.408057504922e-2 -1.183871710090e-1 1.263601992529e-1 -7.841291214144e-2 1.348800526602e-1 -6.471491185088e-2 -9.329575832225e-2 -4.906318327789e-2 -3.015643048177e-1 -1.887625231311e-2 2.251132303042e-1 2.704689770502e-1 4.530004399437e-2 9.098035971115e-2 -4.485639664916e-1 3.399694188795e-2 -4.246434718781e-1 9.450475024424e-2 -1.318181096126e-2 -3.736827995235e-1 -6.225925011529e-2 8.779783376556e-2 6.000636157066e-1 2.832206526216e-1 1.130754398738e-1 -2.833679067285e-1 1.505653425843e-1 -1.878535079048e-1 6.671060399931e-1 -1.931188887071e-1 -3.073514473234e-1 -5.532962636991e-1 3.106384702927e-1 -2.685533423252e-2 2.280820628660e-1 -2.390974804889e-1 -8.443012851329e-2 -4.546275492760e-1 8.780191102531e-2 -2.136343088751e-2 -5.855341207438e-3 -1.797921909254e-1 -1.707813953768e-2 1.881655925897e-1 4.727638791955e-1 -7.123470317391e-2 
-2.427298312015e-1 -7.919371613735e-2 3.762050840244e-3 1.068324546228e-1 -4.174689150726e-2 4.828124456966e-2 -9.482736298055e-2 -1.971316522531e-2 -8.011640591098e-3 2.611760189205e-1 3.397284196080e-1 8.789004153141e-2 -3.902146781794e-1 -1.589866130037e-1 6.725277458938e-2 3.522488782763e-3 1.309461674432e-1 -1.443643885881e-3 -1.167035302887e-1 -2.706149165058e-1 4.626733688214e-2 9.900818123817e-2 5.819837062981e-1 -4.902238271416e-2 1.049424423080e-2 1.187713467578e-1 5.652962365116e-2 5.293572221863e-4 -1.646559313476e-2 -2.058300222960e-3 1.221641300771e-1 -3.237753337165e-1 1.319332811553e-2 -5.707392661887e-2 4.727778839372e-1 -4.867190206598e-2 -1.321200706253e-2 -1.369961242364e-1 4.713907039385e-2 -1.737212897365e-3 -2.095145065386e-1 1.052143167974e-1 4.631405134267e-2 -2.484667466963e-2 2.476389353278e-2 2.681959972520e-2 3.839159233803e-1 -7.008168726913e-2 -3.568726141338e-2 -5.477645942459e-1 8.376632163831e-2 -1.083111122027e-1 -9.245601382929e-3 1.269815237934e-1 -2.721614768321e-1 
9.941405065906e-2 6.226622524087e-3 2.604710365371e-1 3.805996216328e-1 -1.635832216310e-1 -1.782068461610e-1 1.596395966983e-2 -3.990984696149e-2 6.936000928164e-2 2.951454384157e-2 1.059403853185e-1 3.860627515984e-1 3.637841671132e-2 9.439374217160e-2 -4.647150223096e-2 3.249390749761e-1 -1.690470719955e-2 1.519072030489e-1 -4.099896207054e-1 1.025214584376e-1 -4.188874645679e-1 -1.892368263799e-1 4.625299285516e-2 1.122173990624e-1 -3.158725682456e-1 1.431099910879e-2 -5.662068057099e-1 2.540215473995e-1 6.454167128134e-3 5.529062528668e-1 -2.493089420646e-2 -4.457226874780e-2 1.336918845651e-1 -4.484243878552e-2 1.493485003441e-2 7.176114934128e-2 7.000961590391e-2 7.437023437378e-4 -9.770538679392e-2 2.401696341682e-1 -7.042091411942e-2 -5.701413710680e-3 -2.078856310827e-1 -7.659073619245e-2 -1.626671096190e-1 3.507090999151e-2 3.495570421222e-2 1.905121432107e-1 -1.085493701438e-1 -2.013721296678e-2 -8.930854098837e-2 4.481399469055e-2 2.579768689926e-2 1.536506512940e-1 1.511634952157e-1 
7.664175117968e-2 -2.714765321993e-2 -3.447619848676e-1 1.324491771698e-2 1.058054478185e-1 1.251637146471e-1 4.795049415438e-2 -2.359629428713e-1 -2.723555436105e-1 4.368699665538e-2 1.188701790454e-1 1.349698988001e-1 -1.344774154764e-2 -2.373907397791e-1 -5.748090251001e-1 1.078393698744e-2 2.828803067454e-1 5.569564817942e-3 5.620610439285e-2 3.348156209686e-2 6.393995576334e-2 1.929949383371e-2 3.199609236945e-1 -4.656197605134e-2 -2.353703096012e-2 -2.170186699459e-2 -8.997258833509e-2 -1.273140066247e-1 1.328628674488e-1 2.784871731468e-1 -1.539517940930e-1 -1.225202895905e-1 3.163082551299e-1 5.743899600054e-2 1.817727976476e-2 -2.914665935256e-1 -1.037112707783e-1 -2.006622107252e-1 8.573116118215e-2 -7.626558599208e-2 3.044518433405e-2 -2.966700790936e-1 -1.721840283970e-1 -4.537347456901e-1 3.568552586425e-1 5.673229042146e-2 6.047685363107e-2 5.409277677155e-1 -1.813523587937e-2 -4.375575147406e-1 -4.857424459920e-1 3.219165385213e-1 2.589007805640e-1 -4.737694226013e-1 -3.345330887138e-2 
1.484899354921e-1 3.475825457581e-1 4.561661076572e-2 -3.551693755859e-1 1.443507844356e-2 -3.922867185726e-2 -1.405802198688e-1 -1.463657550802e-1 5.620465696545e-2 4.200286847705e-1 4.406413480703e-1 1.881348823802e-1 -3.107615526353e-1 -1.824881178481e-1 -2.319567706239e-2 5.698995092680e-1 -2.878052768878e-1 -1.723159807093e-1 -1.591675442672e-1 -8.013943280617e-2 1.297577903363e-2 2.636000096789e-1 1.660645351810e-1 4.317556508078e-2 6.084085264327e-2 2.083193556906e-1 1.493653465935e-1 -3.442955077730e-1 1.471150919413e-1 5.261582509779e-2 1.447361746841e-1 2.991986440711e-2 -2.689864697327e-3 -1.277540197775e-1 3.349021411516e-1 -2.106025959852e-2 1.365456148577e-1 -4.486736535825e-1 8.696064466635e-2 -5.560817692896e-2 3.994505125091e-1 -9.863582070798e-2 1.406279129155e-1 -4.564642717166e-1 8.070502100406e-2 -3.168145261480e-1 2.949447769886e-1 3.101137743499e-2 5.771233154018e-1 -1.961918661386e-1 4.044363374947e-2 -3.589109055586e-1 3.514630574932e-2 -2.105126221729e-2 -4.496584436166e-2 
1.272117571881e-1 1.094854152711e-2 -1.554354349415e-2 -4.584125958404e-2 -3.893480686511e-2 3.799008682538e-1 -1.203011175812e-1 -6.044331046577e-2 -1.564208680034e-1 7.703396580615e-2 -9.795054622463e-2 5.058275648428e-2 -8.613310113743e-3 -9.421622302589e-2 3.334858297704e-1 -1.098518581651e-1 -2.869534902824e-1 -8.011040817576e-2 -2.518217317712e-1 -5.665153418591e-1 1.049121848783e-1 4.306839702008e-1 2.016803597784e-1 1.980084515063e-1 -1.041035027203e-1 -4.833347090004e-2 -5.994555079102e-1 6.275141403356e-2 -6.614568456625e-2 1.922759933078e-1 1.155707933403e-2 1.399788499489e-2 2.851969354503e-2 -8.853666400374e-2 3.756062535017e-2 -3.973960786727e-2 -3.549358410034e-1 -3.136428353488e-2 1.061868967004e-2 -1.856583642757e-3 -3.506860480169e-2 -4.863561006061e-1 -9.459974242639e-2 5.662237036947e-2 -7.358675953671e-2 1.627570850116e-1 5.261615170085e-2 6.339495111672e-2 -8.978963148397e-2 -1.719741333899e-2 -7.442607169705e-2 -4.393321359778e-1 4.712651172024e-2 5.206574492545e-1 2.150542702396e-1 
-1.023416469924e-1 -2.476091680274e-1 -3.277332279824e-1 4.714958899601e-2 -4.713506056335e-1 -1.143269946871e-2 -8.418477212605e-2 1.701804396783e-1 4.276631633872e-1 1.466634331139e-2 2.270179136720e-1 -3.164328240199e-1 9.654773290157e-2 -3.904499563971e-1 -1.962678334473e-1 1.382322251194e-2 -2.974166037178e-2 -2.631416840719e-1 -8.797123770582e-2 1.765553638472e-1 -1.388895814342e-2 -1.336740231664e-1 -1.827039811394e-1 5.169281768328e-2 -4.645144940885e-2 2.918429846397e-1 2.642710011559e-1 5.274395825703e-2 -1.565798761059e-1 2.810486718570e-2 -1.167990966534e-1 8.637610175156e-2 4.110447707110e-1 4.025058959666e-2 2.496382369710e-1 1.860374583602e-1 2.217916364304e-1 3.707062485441e-2 -2.480780537932e-1 -1.144178734201e-2 -1.272695695067e-1 1.207637103299e-3 -2.814834380016e-2 1.949364094097e-1 -7.473686699393e-2 1.013520213233e-4 -9.965514110805e-2 4.595131325632e-1 -1.956128684327e-2 -3.466491317678e-1 -2.877918142735e-1 -1.954835895341e-2 -1.566613874582e-2 1.266904266029e-1 -1.132000444166e-1 
2.102177721790e-1 -5.270612045480e-2 6.043381582051e-2 -2.166048045927e-1 -1.240247747540e-1 1.748442700608e-3 2.914880772307e-1 1.547539910172e-1 -2.524138643178e-2 -4.859144536397e-2 -3.551699179878e-1 -2.794721469209e-2 -2.506188637922e-2 1.159598407279e-1 1.225240141020e-2 2.885521174091e-3 -3.160073089696e-1 -5.081752428717e-2 -1.539365496534e-1 3.147975800012e-2 -9.337483957397e-2 3.056073431540e-1 4.729856286669e-2 -2.534881881432e-2 -1.222543027034e-1 -1.167122679718e-1 3.894478562395e-2 2.294996874092e-1 2.867517402644e-1 8.695717133229e-2 1.394465281357e-1 -2.085793346133e-1 -6.685118421465e-2 2.461080362201e-1 2.810229133858e-1 6.186481826219e-2 5.681388407192e-2 -1.328337003388e-2 -3.512526563480e-2 8.633625373571e-2 1.525271417034e-1 7.892782365792e-2 -2.323483122295e-1 3.479576319089e-2 2.351853910670e-2 8.722014822817e-2 -1.005832449180e-1 -1.766237845168e-1 -3.141724094417e-1 -6.304838575249e-2 5.787319357208e-2 -6.238529555161e-2 -1.449731852010e-1 -9.077572484818e-3 2.306026735557e-1 
4.375296370665e-1 -2.173779323309e-3 -2.186131158618e-1 1.710156207013e-2 1.306107729567e-2 2.513009574778e-1 -1.191690753329e-1 2.933948352117e-2 -2.269588953133e-1 -2.114745501114e-3 -6.471727076109e-3 -3.016622030970e-1 2.903944757374e-1 -1.292578718623e-2 -1.798843886203e-1 -1.399664155012e-1 -2.019662966960e-2 3.844326022726e-1 1.644176105303e-1 9.562136657003e-2 3.295638465552e-1 -3.713782082863e-1 -4.623639193978e-2 3.965105762723e-3 8.416506546154e-2 3.401053839799e-2 1.935231476422e-1 -5.659142420554e-1 2.434702934261e-2 -4.334770482701e-1 3.073103997010e-1 -7.720579732311e-2 1.225246155334e-1 3.055379286742e-1 -1.215325905749e-2 1.853754416949e-1 -5.908712829099e-1 1.773229606473e-1 -4.643813638322e-1 3.416136107674e-1 4.310579696784e-2 4.725644536405e-1 1.645631497522e-1 -3.342244362225e-2 -4.509249988541e-1 2.033622793200e-1 -1.361071807045e-2 1.554340960841e-1 -3.779447143967e-1 7.206151384253e-2 8.367924578270e-2 -1.006659066050e-1 3.431083965213e-1 -2.086741181255e-2 -1.799376980524e-2 
9.515716818354e-2 -1.507081199260e-1 -4.158388987005e-2 9.748715144556e-2 -2.099579497693e-1 2.437049035461e-1 6.261525742278e-1 -3.157308866297e-2 -1.656332193793e-1 -9.145046552214e-2 1.098723223147e-1 1.090411076761e-2 4.149437056521e-2 -5.537019096853e-2 -1.291009304051e-2 -1.086007548417e-1 -1.107005878278e-1 -2.534360833565e-2 8.443038079043e-2 8.874301226978e-2 4.163175903422e-2 -1.432084080458e-1 4.156853691285e-2 1.038235955645e-1 3.082091545325e-1 -1.553499844393e-1 8.348301312920e-2 -3.039271263322e-1 7.355070670105e-2 -1.488206276194e-2 1.508532912465e-2 8.137192679669e-2 -9.135535189017e-2 1.891098141111e-3 -1.985677983435e-2 2.233095061301e-2 -9.435522694616e-2 -2.154797850251e-2 5.047611647639e-4 -1.426266029576e-1 -1.552985980829e-2 -1.145485875910e-1 -1.636938079095e-1 1.536956239897e-1 3.033508073374e-1 -9.754384160355e-2 -1.258505151090e-1 -3.562053220485e-2 2.437364906083e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.324590262819e-2 3.781667902709e-2 -6.025222853235e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.125676370436e0</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.190103369693e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.125676370436e0</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017231667560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945386828609e-1 5.092782566869e-1 4.616727613634e-1 7.602346493866e-1 4.538475227054e-1 5.045661585963e-1 1.798016201970e-1 4.896505388660e-1 4.928979407351e-2 3.309032557557e-2 4.789134517150e-3 3.059739412857e-2 4.587482860291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018452149914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972449831794e-1 5.068495593441e-1 4.662532424980e-1 7.595588119798e-1 4.548748273871e-1 4.744574727111e-1 1.834099404198e-1 5.134225645805e-1 4.575804916773e-2 2.670551933417e-2 5.046172387026e-3 3.552885575741e-2 4.934215116818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987855103984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897941333341e-1 5.864086091479e-1 3.918487973492e-1 5.893970175926e-1 3.942483821183e-1 5.387442456680e-1 2.980055809887e-1 5.123340524988e-1 5.045916827247e-2 6.245705584997e-2 5.849597681903e-2 5.930711514071e-2 5.635496920389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033953590840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144652801736e-1 4.993431234670e-1 4.622242621068e-1 7.666311855622e-1 4.878512734185e-1 5.037460107735e-1 1.825358658326e-1 4.580777379312e-1 4.925681044028e-2 3.024884330159e-2 9.380810255517e-3 2.526830759428e-2 4.492407998297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013981103973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953696534687e-1 5.090735145995e-1 4.505683778777e-1 7.628008546506e-1 4.635673096102e-1 5.070850258004e-1 1.818201775710e-1 4.832036480904e-1 4.793667258964e-2 3.216763346053e-2 5.324250884979e-3 2.849050256228e-2 4.657348280746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993419464401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946605677338e-1 5.834929604661e-1 3.939303541705e-1 5.910156152189e-1 3.976838162966e-1 5.003675574841e-1 2.928630197463e-1 5.551172826606e-1 5.679076743513e-2 5.727936721211e-2 5.930929231365e-2 6.160554527356e-2 4.930331838986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983987595827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958129910061e-1 5.848945569243e-1 3.940005932114e-1 5.822537078988e-1 3.879467650204e-1 5.081732669202e-1 2.875473443332e-1 5.599458943096e-1 5.347592624871e-2 5.088827971705e-2 6.570923892306e-2 6.425391809695e-2 4.908511321706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019049673940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879618279757e-1 5.120365865920e-1 4.552217486999e-1 7.633491899584e-1 4.659695743656e-1 5.011491410533e-1 1.869149032524e-1 4.826389144672e-1 4.775956863368e-2 3.308257702878e-2 5.978312081786e-3 2.980392438475e-2 4.718340544624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989602721702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758366112001e-1 5.199842942259e-1 4.493010154474e-1 7.537836900253e-1 4.360355270431e-1 5.036642161874e-1 1.779800587919e-1 5.096735456936e-1 4.780945631394e-2 3.214679691879e-2 2.626201623939e-3 3.390547744669e-2 4.685583078417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996413145940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779989736944e-1 5.197725765445e-1 4.416027013106e-1 7.531940859039e-1 4.529992140868e-1 5.053492247783e-1 1.778742805201e-1 5.005485899378e-1 4.666195824553e-2 3.511521200431e-2 3.166338133511e-3 3.389651020120e-2 4.823348057932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008108845776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909777557733e-1 5.122526115548e-1 4.296418586059e-1 7.446184753647e-1 4.730260539178e-1 5.164208791576e-1 1.889021402689e-1 4.862634885595e-1 4.652993013537e-2 3.501671218538e-2 6.328197171816e-3 2.875007042549e-2 4.938067265555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974095189947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916038021443e-1 5.858078211576e-1 3.955702234676e-1 5.735352338551e-1 3.836421389866e-1 5.469718625449e-1 2.927806203715e-1 5.263137913344e-1 4.942843152084e-2 5.805303579527e-2 6.684668319737e-2 5.208625882981e-2 5.145528674160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019993220466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981657010820e-1 5.073847915654e-1 4.610475383041e-1 7.678282920243e-1 4.532129620255e-1 5.025390140737e-1 1.772508363326e-1 4.911480029115e-1 4.854189146111e-2 3.263035891282e-2 3.855559540599e-3 2.966364183988e-2 4.672463039265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020529289778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943708063697e-1 5.081702676876e-1 4.604217287287e-1 7.555745232783e-1 4.581950132364e-1 4.829281103883e-1 1.860198368912e-1 5.118890591421e-1 4.566876452661e-2 2.724761150122e-2 4.833314467084e-3 3.600065910898e-2 4.920959445139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992297386745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887301549468e-1 5.854420823940e-1 3.866959027273e-1 5.891380988946e-1 3.947385866396e-1 5.433497501242e-1 3.032456821669e-1 5.103869786308e-1 5.105672920025e-2 6.333057035193e-2 5.968873619852e-2 5.956996897009e-2 5.692414549969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.040169055652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.069439662462e-1 5.033229243493e-1 4.661954794673e-1 7.716275752754e-1 4.817026537554e-1 4.983262185644e-1 1.849743383106e-1 4.657299392631e-1 4.862665808989e-2 3.047167296742e-2 9.378952810636e-3 2.628957757889e-2 4.657909897355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013976863535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959295435363e-1 5.089273439869e-1 4.571456676231e-1 7.595203468434e-1 4.590063550643e-1 5.022804565453e-1 1.816979178752e-1 4.884655707102e-1 4.727677940473e-2 3.247233204321e-2 5.315201316444e-3 2.885373768636e-2 4.708561089910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998207069803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948253135317e-1 5.840432836281e-1 3.913380976742e-1 6.019865077807e-1 3.935142589085e-1 4.924731169703e-1 2.936769580627e-1 5.564255735529e-1 5.829347878127e-2 5.934316250218e-2 5.869199275402e-2 6.277755929451e-2 5.081776636209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.968620139547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911596219227e-1 5.872618679444e-1 4.045044116584e-1 5.649072089913e-1 3.823877225056e-1 4.980532815423e-1 2.903189451741e-1 5.740364643785e-1 5.064318912052e-2 4.615074086607e-2 6.616893828498e-2 6.330426560625e-2 4.972348155197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012855353656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827311410179e-1 5.142439644150e-1 4.587817349848e-1 7.556699360349e-1 4.493006562196e-1 5.024078617308e-1 1.922024938110e-1 4.942280087195e-1 4.815667734129e-2 3.127112695433e-2 6.580815853559e-3 3.029831003463e-2 4.698262653916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997458104425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804142170995e-1 5.179819382537e-1 4.527496158137e-1 7.646208105005e-1 4.446970917874e-1 5.017877143632e-1 1.713071962330e-1 5.008406157154e-1 4.798587877622e-2 3.212631134422e-2 1.949076006708e-3 3.440010169455e-2 4.659753683690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999857549233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833697585760e-1 5.159822931910e-1 4.465555980696e-1 7.608978361964e-1 4.520374306708e-1 4.982687652135e-1 1.752285861165e-1 5.028744737712e-1 4.564643200372e-2 3.325311265877e-2 2.689065768325e-3 3.450746150682e-2 4.854673549000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993965523636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734676806618e-1 5.211301481404e-1 4.355575891322e-1 7.475395453778e-1 4.465637546164e-1 5.087045463104e-1 1.819070234487e-1 5.111561261016e-1 4.575392617234e-2 3.394191540737e-2 2.449932893788e-3 3.608761049448e-2 4.970572487827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014787275161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939986238814e-1 5.092217539755e-1 4.446145871764e-1 7.615819339276e-1 4.731218884616e-1 5.096252747879e-1 1.829471707262e-1 4.792777595500e-1 4.732624295318e-2 3.239932547377e-2 6.105497620622e-3 2.747777645900e-2 4.708944016804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013968200978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932881911184e-1 5.097648138145e-1 4.452300996857e-1 7.446450150414e-1 4.642824274315e-1 5.067433650718e-1 1.916470100982e-1 4.939784308091e-1 4.741293516290e-2 3.443343151537e-2 6.109325333490e-3 2.837673163984e-2 4.805642425624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024324845296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949705517576e-1 5.075581645044e-1 4.696211137292e-1 7.694995973985e-1 4.526183350193e-1 4.756484193419e-1 1.805508759959e-1 5.113624421943e-1 4.634385296380e-2 2.622229054539e-2 4.870229272742e-3 3.576312904364e-2 4.929584352964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987508130266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889125650914e-1 5.890355206509e-1 3.857811470754e-1 5.733904065612e-1 4.074929821100e-1 5.476008205472e-1 2.941256250390e-1 5.181033812545e-1 4.879002913656e-2 6.221244691139e-2 6.390225145427e-2 5.452688760611e-2 5.363406682798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978906451658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885603318559e-1 5.903662343876e-1 3.909382502885e-1 5.858946081414e-1 3.803590061541e-1 5.475213985979e-1 2.833523092857e-1 5.302170907783e-1 5.082160993264e-2 5.755359812963e-2 6.001371899272e-2 6.046901636931e-2 5.283927874416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976168216525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916831361918e-1 5.850881452931e-1 3.844610378501e-1 5.853194866131e-1 3.980544488568e-1 5.473320451366e-1 2.917597214172e-1 5.140152267225e-1 4.970547419235e-2 5.955109194625e-2 6.365195913036e-2 5.295401265701e-2 5.259243051791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982377968100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887986391096e-1 5.860551737751e-1 3.969818897577e-1 5.776359557038e-1 3.906260781158e-1 5.390935678244e-1 3.026236428624e-1 5.160092118004e-1 5.160814166528e-2 6.151009211328e-2 6.110779261183e-2 5.709085852643e-2 5.323692423440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035487857026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116505943134e-1 5.013942949359e-1 4.681588498805e-1 7.723090682365e-1 4.703039638681e-1 4.768346561087e-1 1.768365564901e-1 4.971195251436e-1 4.697460665696e-2 2.702845361556e-2 7.918766677700e-3 3.033079710890e-2 4.862772399010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999390197382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730565223566e-1 5.195017262588e-1 4.418676255471e-1 7.512065547481e-1 4.491077909812e-1 5.023013370486e-1 1.855682554843e-1 5.071395102196e-1 4.692967183436e-2 3.508603552112e-2 2.209710974933e-3 3.720307439657e-2 4.821238201040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995845306908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.721442415234e-1 5.205223209839e-1 4.474638821371e-1 7.485066190826e-1 4.328907458817e-1 5.057112414292e-1 1.845323181388e-1 5.161971396834e-1 4.772215253616e-2 3.409376688778e-2 2.668636871342e-3 3.595822783524e-2 4.743401391799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013080084368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878995816577e-1 5.128177445362e-1 4.420858129841e-1 7.498677066437e-1 4.690988796018e-1 5.172264339596e-1 1.899126016868e-1 4.795105326293e-1 4.990193120711e-2 3.522751789636e-2 5.845161967823e-3 2.809524944416e-2 4.559093015340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009825954387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925729706523e-1 5.106509086060e-1 4.461343246158e-1 7.573850350703e-1 4.678049584906e-1 5.143468338919e-1 1.830472439575e-1 4.754071767648e-1 5.017977159658e-2 3.413268816258e-2 5.388261518660e-3 2.773679642910e-2 4.503898463139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974997998342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916851350146e-1 5.881187822336e-1 3.852762888604e-1 5.754468736983e-1 3.885850284775e-1 5.513811745689e-1 2.890467965571e-1 5.270570544266e-1 5.021746759742e-2 5.908143047618e-2 6.645222311277e-2 5.169184376947e-2 5.095789954921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997728751875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786098874971e-1 5.172254093599e-1 4.557643346923e-1 7.515211136326e-1 4.435713662902e-1 5.020696033904e-1 1.848483869356e-1 4.981733773586e-1 4.881456060642e-2 3.616240013056e-2 3.299694221376e-3 3.243913947424e-2 4.522947828544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998308369165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766253066363e-1 5.181543144746e-1 4.433279197328e-1 7.610769292596e-1 4.465868592486e-1 5.029984153636e-1 1.777915055453e-1 5.071247863045e-1 4.706957178709e-2 3.321611683160e-2 2.516603515309e-3 3.430372030172e-2 4.751632016431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998656199649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794195177526e-1 5.180124519823e-1 4.423690521659e-1 7.582723722759e-1 4.522765040503e-1 5.064968327588e-1 1.751894589954e-1 5.014673543147e-1 4.681197704621e-2 3.507210204539e-2 2.162852888622e-3 3.334557481714e-2 4.776014855562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995385638912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844507679015e-1 5.156711705701e-1 4.516481687535e-1 7.633072106985e-1 4.424125767258e-1 5.003209632912e-1 1.711301442573e-1 5.028878720143e-1 4.770603868142e-2 3.509352593070e-2 2.083428684851e-3 3.239664285084e-2 4.627712855213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001990857850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806936026479e-1 5.160609624140e-1 4.469594907046e-1 7.681971119720e-1 4.476023258624e-1 4.993314195153e-1 1.727622468630e-1 5.050175915479e-1 4.654226894757e-2 3.570633419448e-2 2.030727844244e-3 3.338382654721e-2 4.770294878970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997222366226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815505101349e-1 5.162828149076e-1 4.470951491041e-1 7.625209695488e-1 4.473062107363e-1 5.106460299046e-1 1.696989446614e-1 4.974726967345e-1 4.870799490354e-2 3.620546787835e-2 1.934001203353e-3 3.249114115439e-2 4.531043535459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001925715531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827452382810e-1 5.154228846174e-1 4.454316276124e-1 7.676789402133e-1 4.522252588529e-1 5.111747130084e-1 1.693571044674e-1 4.937716597264e-1 4.917609534160e-2 3.624845146898e-2 1.691254453635e-3 3.173742380105e-2 4.526506368674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990150114394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819761119076e-1 5.163397655650e-1 4.493840305789e-1 7.505747370745e-1 4.467456682341e-1 5.037144005681e-1 1.824424900245e-1 4.943406669905e-1 4.887966018016e-2 3.569580114159e-2 2.898530571294e-3 3.156914904151e-2 4.558910251607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012806257430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923811492693e-1 5.101282833258e-1 4.756544844714e-1 7.529131837081e-1 4.415035077299e-1 4.676860439485e-1 1.896722885762e-1 5.213876017940e-1 4.572027760032e-2 2.523689568316e-2 6.521124706201e-3 3.547280886080e-2 4.852860775601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999301097728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751791133164e-1 5.193780282728e-1 4.431448292350e-1 7.592840469696e-1 4.455179859531e-1 5.065889567585e-1 1.771462395209e-1 5.063526631006e-1 4.766252394012e-2 3.380271742019e-2 1.928212073898e-3 3.591268558563e-2 4.740309558149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994434516346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794988188542e-1 5.186742871779e-1 4.485870342374e-1 7.459424509638e-1 4.472246107637e-1 5.013890725444e-1 1.832389270287e-1 5.057924315413e-1 4.728669092463e-2 3.280575019571e-2 3.882130809519e-3 3.295039971329e-2 4.716191159139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015436642969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016064638483e-1 5.041665450975e-1 4.904118503361e-1 7.456581083397e-1 4.488877778079e-1 4.549042119116e-1 1.955863229067e-1 5.132692292938e-1 4.533428196801e-2 2.503686698285e-2 8.610110978955e-3 3.461663475835e-2 4.734823873893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992188022962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774976323364e-1 5.187312564337e-1 4.441673462678e-1 7.470715723686e-1 4.391372565101e-1 5.083608284312e-1 1.849671041965e-1 5.053781167416e-1 4.864104116231e-2 3.637298987084e-2 2.819530268314e-3 3.300023637797e-2 4.604311199662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993423850654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752132342444e-1 5.212979219934e-1 4.419352843595e-1 7.492476795227e-1 4.439003394912e-1 5.055506743911e-1 1.797725812199e-1 5.118291547939e-1 4.765286102060e-2 3.262951815658e-2 2.552962273011e-3 3.388764486563e-2 4.795399432169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997573124406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772431278661e-1 5.192094219573e-1 4.495939558077e-1 7.516169588466e-1 4.421385354837e-1 5.011216502330e-1 1.782670898733e-1 5.101593777457e-1 4.721589288161e-2 3.237215231718e-2 2.705121798020e-3 3.828642394210e-2 4.764341565366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026058931920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068129275896e-1 4.996698559086e-1 4.758215244872e-1 7.778033611112e-1 4.570532350141e-1 4.674683942807e-1 1.760072028900e-1 5.037258123160e-1 4.594781951252e-2 2.675316782692e-2 6.423187177156e-3 3.491129316206e-2 4.766115064395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996733722379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754241297268e-1 5.197415667948e-1 4.394270771785e-1 7.548037032200e-1 4.427490160939e-1 5.098999175144e-1 1.801792114427e-1 5.099825980251e-1 4.735599899451e-2 3.478617779922e-2 1.832639408677e-3 3.295061730498e-2 4.760106887559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996400361515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804082757336e-1 5.170137833026e-1 4.434775232890e-1 7.611281292877e-1 4.444042073190e-1 5.064918237921e-1 1.756941610284e-1 5.050330918192e-1 4.775488299279e-2 3.351313596600e-2 2.248080351555e-3 3.227301279490e-2 4.696025383793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003427813528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853033482735e-1 5.144573310268e-1 4.536221855737e-1 7.561160997281e-1 4.484529038643e-1 5.003541711313e-1 1.747697288318e-1 5.023659111819e-1 4.823835686074e-2 3.339000769581e-2 2.935834110004e-3 3.689336236022e-2 4.652857288994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022811774632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098471962693e-1 5.009708309706e-1 4.880762354074e-1 7.616907072057e-1 4.573129008492e-1 4.562133062822e-1 1.821181465183e-1 5.070409808192e-1 4.496880612380e-2 2.482347466423e-2 7.093295438129e-3 3.477688849430e-2 4.787900558934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996306418148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815427138080e-1 5.167766150221e-1 4.486475714365e-1 7.561600365296e-1 4.466065294290e-1 5.052356700698e-1 1.761754428061e-1 5.005091534920e-1 4.835712056397e-2 3.502076617874e-2 2.828710044617e-3 3.232416002627e-2 4.612192874110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993421044672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777156560217e-1 5.190622871406e-1 4.421334928228e-1 7.569402708156e-1 4.436969912459e-1 5.067133321799e-1 1.742086164294e-1 5.100779662145e-1 4.697071938871e-2 3.326031821582e-2 1.911042920479e-3 3.271194280806e-2 4.801840846855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994598284368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774754129144e-1 5.192230627322e-1 4.448103362341e-1 7.533624135571e-1 4.460204431796e-1 5.026903101272e-1 1.794424095296e-1 5.069098238152e-1 4.764502608204e-2 3.303696149446e-2 3.174317732005e-3 3.362952199703e-2 4.717824497282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994435718438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799869139895e-1 5.165006094649e-1 4.553843107734e-1 7.510189233114e-1 4.474876446297e-1 4.971098582642e-1 1.856165248540e-1 4.950804211241e-1 4.856189564251e-2 3.568663798660e-2 4.362423030788e-3 3.257469100062e-2 4.506486436684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009522763767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923356273736e-1 5.099003223501e-1 4.705357985427e-1 7.606227710379e-1 4.421405713486e-1 4.693354183015e-1 1.835345951826e-1 5.203359741820e-1 4.580697012232e-2 2.570654653279e-2 5.889852894659e-3 3.481907351339e-2 4.855924238524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997399300837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785783227714e-1 5.180811777502e-1 4.453450939572e-1 7.541227033244e-1 4.490956910416e-1 5.079998186845e-1 1.775799015327e-1 5.013841534573e-1 4.805683692565e-2 3.436778737944e-2 2.667769618341e-3 3.377790086495e-2 4.634214352964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997457656051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777272850123e-1 5.187822654080e-1 4.421248673207e-1 7.627431043785e-1 4.488694295830e-1 5.105891032927e-1 1.726163824748e-1 5.008185413224e-1 4.868471147670e-2 3.426430523474e-2 1.845331746726e-3 3.191408197902e-2 4.647824682117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001108875000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754826007310e-1 5.199482091918e-1 4.518034882024e-1 7.572279669369e-1 4.464356064558e-1 4.942496898038e-1 1.818785434708e-1 5.065820956900e-1 4.622391841901e-2 3.545871883249e-2 3.156591960670e-3 3.448403077421e-2 4.817741453142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001904609854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803236778151e-1 5.165707104801e-1 4.456460402803e-1 7.592049857037e-1 4.501725692297e-1 4.991651321918e-1 1.772446603322e-1 5.063508734853e-1 4.639076100683e-2 3.386149119803e-2 2.573724989584e-3 3.635843495322e-2 4.804154818825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995768980354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724275867969e-1 5.211697605358e-1 4.414830426838e-1 7.468180882945e-1 4.374473515681e-1 5.121385873279e-1 1.844438254015e-1 5.109610983647e-1 4.867934837744e-2 3.447320088265e-2 2.426830758728e-3 3.638804077721e-2 4.691221858450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015764660648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954559776198e-1 5.094991599189e-1 4.419967193984e-1 7.598285853719e-1 4.786843205697e-1 5.101587472879e-1 1.843421172798e-1 4.744330495807e-1 4.786349619176e-2 3.415460784913e-2 6.039265540327e-3 2.647836578334e-2 4.683024825623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981815653659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892010704159e-1 5.882397038518e-1 3.797298040662e-1 5.759918470695e-1 3.999900983221e-1 5.537881121907e-1 2.961245347447e-1 5.168654778284e-1 5.021219240131e-2 6.203793747771e-2 6.476800641496e-2 5.214128439481e-2 5.272558448101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015817033977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900317668519e-1 5.117289558003e-1 4.725382535979e-1 7.604205587369e-1 4.459398133274e-1 4.729155560735e-1 1.835232082924e-1 5.143841993313e-1 4.603623772053e-2 2.529562464769e-2 5.835692179228e-3 3.864385058513e-2 4.852331683269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015647783139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910482874607e-1 5.123520829274e-1 4.759469355296e-1 7.617320010115e-1 4.342275308914e-1 4.715882334211e-1 1.775015766974e-1 5.259848546042e-1 4.641395882643e-2 2.596732836989e-2 4.752167563250e-3 3.906190705881e-2 4.907091877736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981279120446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881321367025e-1 5.872245602172e-1 3.890162240611e-1 5.861418070537e-1 3.809904486371e-1 5.479268769603e-1 2.947792141182e-1 5.244927697081e-1 5.190277841982e-2 5.928092212432e-2 6.068377357013e-2 5.670259913379e-2 5.400500973935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014030466715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965599583041e-1 5.073672244821e-1 4.395235165059e-1 7.610722508920e-1 4.696314115216e-1 5.110126126152e-1 1.849351268242e-1 4.832814938922e-1 4.725512362520e-2 3.335658693131e-2 5.488346407417e-3 2.737322061100e-2 4.717359410267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011881503834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891806153690e-1 5.103088442228e-1 4.570002260225e-1 7.618328919687e-1 4.433152354150e-1 5.044302725685e-1 1.845548813590e-1 4.986508375077e-1 4.903524037800e-2 3.179313933364e-2 5.750283727495e-3 2.959615155376e-2 4.643288440793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995569501228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743195523466e-1 5.209965191363e-1 4.377389060265e-1 7.527513987126e-1 4.502300415427e-1 5.075863946654e-1 1.775781780075e-1 5.088559368897e-1 4.629772317161e-2 3.378080975283e-2 2.283157006361e-3 3.425433380976e-2 4.889655015987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995144522846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741215531575e-1 5.199901632813e-1 4.356797284885e-1 7.547322939957e-1 4.520297929770e-1 5.087797040187e-1 1.779876873337e-1 5.071915455093e-1 4.594693858555e-2 3.397491516608e-2 2.602704222318e-3 3.331875156085e-2 4.878874454937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016654448560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945823747122e-1 5.099300713439e-1 4.623158647245e-1 7.530380292812e-1 4.469265191472e-1 5.112677032671e-1 1.834067231169e-1 4.912566630572e-1 5.012599843607e-2 3.451484849042e-2 4.683000346739e-3 2.858279768884e-2 4.602385494746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038850723661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084339927647e-1 5.060209272071e-1 4.712273910812e-1 7.673063622731e-1 4.952783196416e-1 4.966760119963e-1 1.776484812633e-1 4.549903352241e-1 4.886604733821e-2 2.981624198149e-2 1.138225443797e-2 2.512148731791e-2 4.608287113360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978419834427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882736960012e-1 5.904240193620e-1 3.897321019967e-1 5.687021104354e-1 3.950137407522e-1 5.204218864610e-1 2.866767630422e-1 5.591917671512e-1 5.312316194510e-2 5.086051175355e-2 6.401787661465e-2 6.297114242417e-2 4.901105648752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996244621673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947265644023e-1 5.857212531862e-1 3.936647304199e-1 5.855561437871e-1 3.974146605893e-1 5.105209397921e-1 2.951591344322e-1 5.483116439331e-1 5.713748574702e-2 5.866150463456e-2 5.882784936773e-2 6.214653067399e-2 4.839618070757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023808554397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035625297192e-1 5.062072046522e-1 4.659467090015e-1 7.534213468998e-1 4.598069998501e-1 5.018489721359e-1 1.827966448201e-1 4.857900812757e-1 4.968616209709e-2 3.313325884945e-2 5.256757449260e-3 2.964937622171e-2 4.670251142473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986251570136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965766182958e-1 5.834914917612e-1 3.994812134016e-1 5.952015982751e-1 3.813937236968e-1 5.362191193543e-1 2.927510251640e-1 5.225372064173e-1 5.219410419475e-2 5.648425242328e-2 5.676630674702e-2 5.891976581776e-2 5.423514458692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972523745314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835934304879e-1 5.917240561652e-1 3.892129754057e-1 5.434087183417e-1 4.103099267882e-1 5.437910426083e-1 3.073574433573e-1 5.196631386652e-1 4.672315654427e-2 6.255709050941e-2 6.868286881168e-2 5.207886010227e-2 5.342103752651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022013367391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.069168875974e-1 5.017871881086e-1 4.726832955565e-1 7.641657436876e-1 4.576177283368e-1 4.705298363157e-1 1.821875961666e-1 5.038822987244e-1 4.597351323765e-2 2.618796067568e-2 6.539912753749e-3 3.514035968496e-2 4.840104654555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992813573253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832102016369e-1 5.156398154560e-1 4.593299773152e-1 7.555466604588e-1 4.436203935569e-1 4.902938515077e-1 1.788639256826e-1 5.024382020137e-1 4.742787988342e-2 3.060877440813e-2 3.973873855922e-3 3.575069832039e-2 4.610931915758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977449855987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.841332090327e-1 5.927542167093e-1 3.796513980155e-1 5.655432838811e-1 4.145828844246e-1 5.514456260369e-1 2.905088312022e-1 5.191852933630e-1 4.722740626152e-2 6.185097728986e-2 6.557140666461e-2 5.063102411200e-2 5.436429899413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993134449701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003305601090e-1 5.809269216819e-1 4.022631216390e-1 5.890114533246e-1 3.940727534303e-1 5.340021982528e-1 2.965980328658e-1 5.153958392354e-1 5.139430348499e-2 5.726490505022e-2 5.972886931028e-2 5.835445603693e-2 5.379103527938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019643161727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997937706544e-1 5.047293481135e-1 4.952787261654e-1 7.480687846168e-1 4.506108229007e-1 4.507430823050e-1 1.962519656426e-1 5.129867230124e-1 4.526628526671e-2 2.415315652641e-2 8.748778107206e-3 3.567666569888e-2 4.733505271743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995755452889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847831860726e-1 5.161570146246e-1 4.507061982399e-1 7.553788262058e-1 4.535981030338e-1 4.926327731472e-1 1.772571092489e-1 5.026322817655e-1 4.642982523549e-2 3.152500739911e-2 3.476200266908e-3 3.377096512072e-2 4.740796252808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979826295565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860338395119e-1 5.895943325010e-1 3.980157771238e-1 5.657191059064e-1 3.920819928002e-1 5.401191054373e-1 2.983550401672e-1 5.290191079472e-1 4.828806276969e-2 5.896246869217e-2 6.641861970885e-2 5.429708811297e-2 5.292175488599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028197731241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014294195335e-1 5.085786098893e-1 4.388078939690e-1 7.608743736974e-1 5.061376254449e-1 5.173350051801e-1 1.820872482481e-1 4.525946556559e-1 4.895826625182e-2 3.145435998817e-2 1.057817619954e-2 2.349185489431e-2 4.587024228950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993806838152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764174346859e-1 5.183073027480e-1 4.555387084653e-1 7.409682350922e-1 4.354979910393e-1 5.066208179958e-1 1.908896271671e-1 5.024624219038e-1 4.979637676838e-2 3.561458336807e-2 3.675387530984e-3 3.271734110697e-2 4.530061027997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989556632539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782447788625e-1 5.193204282764e-1 4.473094409013e-1 7.527766675560e-1 4.459437440485e-1 5.025453684689e-1 1.768290228482e-1 5.030955855288e-1 4.756537759703e-2 3.319811664619e-2 3.161899345678e-3 3.298714449035e-2 4.657905796921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036134763719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114808776275e-1 5.008549994913e-1 4.636040654526e-1 7.519737809081e-1 4.807982745051e-1 5.005595294603e-1 1.967799049180e-1 4.696579937753e-1 4.858387113494e-2 2.839431376196e-2 1.147682816999e-2 2.656802777454e-2 4.540229673974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989170634488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.815980647888e-1 5.887593754347e-1 3.927443207334e-1 5.780242190781e-1 3.897299568421e-1 5.368548831973e-1 3.078284336492e-1 5.223580993445e-1 5.000143654917e-2 6.296313796561e-2 6.194143186386e-2 5.948970097939e-2 5.687757406169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022983777326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029391834024e-1 5.041038808689e-1 4.768364455360e-1 7.518551688258e-1 4.578166817131e-1 4.660169017333e-1 1.917189951601e-1 5.091592641406e-1 4.552810333926e-2 2.553598678537e-2 6.932434066200e-3 3.578868684907e-2 4.875204490563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018183371198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961186248261e-1 5.068164996885e-1 4.654325197615e-1 7.509812258576e-1 4.546685697975e-1 4.927614901565e-1 1.969616979195e-1 4.917623586273e-1 4.818500901429e-2 3.040771704292e-2 7.323030661210e-3 3.120403562830e-2 4.556059221714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011755268955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921426135200e-1 5.089621616803e-1 4.608679827137e-1 7.540782191800e-1 4.435728233318e-1 4.939677350456e-1 1.955536850159e-1 4.990010304857e-1 4.800248092024e-2 3.076718092893e-2 7.045179821894e-3 3.149622134697e-2 4.629795496393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994288887329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951750522572e-1 5.808848473861e-1 3.911281738379e-1 5.925879262620e-1 3.979814504932e-1 4.817467689262e-1 2.980880181934e-1 5.675656905911e-1 5.486620086429e-2 5.253565934520e-2 6.335198366403e-2 6.584376459245e-2 5.253335091598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996370314745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.100727372812e-1 5.749615950513e-1 4.045990155779e-1 5.945377349837e-1 4.083346618743e-1 4.708042073711e-1 2.969367093549e-1 5.517302849533e-1 5.451126208911e-2 5.091019945112e-2 6.415071827289e-2 6.454469992363e-2 5.027648856076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007333156318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917488201209e-1 5.104479410923e-1 4.575221158278e-1 7.509140218034e-1 4.402151914365e-1 4.974947513218e-1 1.950418668653e-1 4.992169372752e-1 4.889813397661e-2 3.196281833609e-2 6.454413174526e-3 3.118068781868e-2 4.623545726863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017704788214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867699342071e-1 5.130433955589e-1 4.639265768692e-1 7.622418475327e-1 4.418286221747e-1 4.832299376905e-1 1.828302298678e-1 5.209677796186e-1 4.672067610118e-2 2.633730459737e-2 4.664714642013e-3 3.608577030853e-2 4.905799904519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997642279898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761171192929e-1 5.201209483925e-1 4.329724882123e-1 7.569363105391e-1 4.463557658826e-1 5.093927553003e-1 1.788519147467e-1 5.093215800373e-1 4.702167025874e-2 3.393565936320e-2 2.415568691463e-3 3.564545944627e-2 4.855503973444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996519291619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750312205374e-1 5.208260297799e-1 4.466401873493e-1 7.493962000009e-1 4.437562750294e-1 4.995099785956e-1 1.830247937843e-1 5.104555947899e-1 4.658470144005e-2 3.378211823660e-2 3.519236258535e-3 3.523001841279e-2 4.876293740436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017050418181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897069954869e-1 5.115834447673e-1 4.678120833938e-1 7.578912894020e-1 4.392432800701e-1 4.791415047561e-1 1.841425513642e-1 5.245055086474e-1 4.616116097615e-2 2.642774233813e-2 4.858226623270e-3 3.619343725938e-2 4.938319309598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995599470513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.712942025112e-1 5.224503267140e-1 4.460455617712e-1 7.508900740935e-1 4.389198086718e-1 5.090190344627e-1 1.797702416277e-1 5.115520036124e-1 4.816477313229e-2 3.410784060946e-2 2.244951462584e-3 3.393805401520e-2 4.720259782936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992252321804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738709772978e-1 5.208039729104e-1 4.471101162735e-1 7.504018077887e-1 4.322313917245e-1 5.032706341605e-1 1.796610859625e-1 5.193434282322e-1 4.759597844306e-2 3.302035444453e-2 2.376584784153e-3 3.491851099959e-2 4.764747878296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996470038540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784926529530e-1 5.177889520988e-1 4.481684408237e-1 7.625556259778e-1 4.412007004198e-1 5.018229756550e-1 1.737089130742e-1 5.084730838391e-1 4.709702567388e-2 3.288695279523e-2 1.823282408880e-3 3.498760479518e-2 4.746382802534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998413760872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824495962082e-1 5.166196565729e-1 4.473349589052e-1 7.646228275654e-1 4.444278253709e-1 5.044852896081e-1 1.704100067508e-1 5.053673752791e-1 4.695577273767e-2 3.258041954598e-2 1.782256858364e-3 3.392008703898e-2 4.745768843023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019639461042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948788946029e-1 5.086325764930e-1 4.640505303119e-1 7.632314964253e-1 4.476932615096e-1 5.047203726786e-1 1.796993255779e-1 4.916013152384e-1 5.019533038633e-2 3.515869760528e-2 4.920764436164e-3 2.886033187972e-2 4.599656389689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993895007704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750467374418e-1 5.195852370734e-1 4.368409620888e-1 7.533437381664e-1 4.528985039422e-1 5.109970371873e-1 1.814353445847e-1 4.988665756061e-1 4.727891858039e-2 3.534471412599e-2 2.974891512017e-3 3.190958394108e-2 4.737276345427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016486529969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969105106821e-1 5.071688757017e-1 4.546577521589e-1 7.443569954451e-1 4.798156690777e-1 5.060426772123e-1 1.951937944704e-1 4.703769606270e-1 4.731411704994e-2 3.241324135418e-2 7.811534496549e-3 2.828518820820e-2 4.613921348516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995064866268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026157898778e-1 5.791518121557e-1 3.998949301730e-1 5.980113242584e-1 3.973443181968e-1 5.069070761276e-1 2.932401595453e-1 5.375920747547e-1 5.816958384110e-2 6.151038797133e-2 5.584518758006e-2 5.588384323212e-2 4.889837855384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019243080026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943509448032e-1 5.125584433972e-1 4.767094335350e-1 7.569014139051e-1 4.720703163515e-1 4.882652801991e-1 1.828361475494e-1 4.738664836090e-1 4.795686115604e-2 3.331326449721e-2 7.534020854505e-3 2.663063536093e-2 4.624983480794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971500954818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873088050436e-1 5.938792487348e-1 4.159881294436e-1 5.485839436031e-1 3.887079846303e-1 5.090282992776e-1 2.947341752496e-1 5.549901467677e-1 5.120552880718e-2 4.746729353681e-2 6.914423969015e-2 6.426610290262e-2 4.619705713045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977950528239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929253312861e-1 5.863881307044e-1 3.877494148119e-1 5.966312144699e-1 3.908578500136e-1 5.189319543403e-1 2.863368878533e-1 5.438062729170e-1 5.834585306719e-2 6.233882115066e-2 5.162440264802e-2 5.251781077296e-2 4.949658420406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016626193790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979558990161e-1 5.058720684321e-1 4.541379193705e-1 7.518215308060e-1 4.778728927848e-1 5.058565848645e-1 1.917886767680e-1 4.697384222716e-1 4.728759554549e-2 3.312747220679e-2 7.759598149781e-3 2.763445598033e-2 4.577307759437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994692411334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803508301373e-1 5.175577302484e-1 4.512832213129e-1 7.591743764618e-1 4.417688128086e-1 5.000463694927e-1 1.744710408602e-1 5.087719902689e-1 4.735763306195e-2 3.174733812293e-2 2.281625751890e-3 3.262330087402e-2 4.725814193224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990862077857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767374404774e-1 5.191389150849e-1 4.391513175210e-1 7.479406626923e-1 4.484654562277e-1 5.063635366983e-1 1.836549055951e-1 5.053755391199e-1 4.604082270449e-2 3.262349555968e-2 2.975405868754e-3 3.358926707079e-2 4.880531323638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995339557719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805389152423e-1 5.183543103938e-1 4.410380487814e-1 7.479871090320e-1 4.564501103871e-1 5.049405232930e-1 1.810307962879e-1 5.007870202520e-1 4.567732139005e-2 3.319757151777e-2 3.840935676674e-3 3.312243600694e-2 4.837445945869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994431572011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794992712122e-1 5.179434930457e-1 4.507237333739e-1 7.564522315858e-1 4.375576782825e-1 5.060671465264e-1 1.756324385012e-1 5.061449059821e-1 4.816936514106e-2 3.329700603633e-2 2.685305456738e-3 3.345638409647e-2 4.680261277031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994804017281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863704717384e-1 5.148341403735e-1 4.486417906381e-1 7.651211452248e-1 4.520543973695e-1 4.956479860130e-1 1.687226112407e-1 5.029491578872e-1 4.600320712283e-2 3.205136885298e-2 2.128883043405e-3 3.232375588324e-2 4.795510189298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995300965206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816437533621e-1 5.173844237505e-1 4.471414031186e-1 7.592160817951e-1 4.474339281367e-1 5.051121351887e-1 1.728318611504e-1 5.036958619593e-1 4.727842161026e-2 3.199560642097e-2 1.926472533877e-3 3.241904790678e-2 4.722196827229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994888309231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801009079699e-1 5.171414984126e-1 4.505094557899e-1 7.536984963107e-1 4.458975729087e-1 5.010961257829e-1 1.807660280851e-1 5.024448897723e-1 4.759822666356e-2 3.205459602670e-2 3.382610684172e-3 3.365142456270e-2 4.654647626216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018328993372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946545810935e-1 5.082699221355e-1 4.742836667228e-1 7.451643258512e-1 4.459548423390e-1 4.714948183543e-1 1.943099631077e-1 5.204843771607e-1 4.580712426153e-2 2.523792495055e-2 6.639402244472e-3 3.712920706490e-2 4.889883808590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998254115927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777691359828e-1 5.188601160592e-1 4.437155070622e-1 7.572552876197e-1 4.490052958904e-1 5.062311074214e-1 1.777016748389e-1 5.032370197667e-1 4.803104793967e-2 3.336976120955e-2 2.478982788139e-3 3.376361981423e-2 4.683555953390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995193299888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786625335897e-1 5.179022348862e-1 4.490954704977e-1 7.544295145213e-1 4.416335742079e-1 5.049182449439e-1 1.796062975257e-1 5.044364357128e-1 4.828463190486e-2 3.380197540281e-2 2.946489302134e-3 3.302790226950e-2 4.644799512331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019402434757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980784382932e-1 5.071332534026e-1 4.526271795660e-1 7.559382946596e-1 4.784701559979e-1 5.009500643511e-1 1.869677980148e-1 4.773774785656e-1 4.734992482548e-2 3.275145691435e-2 5.993617194299e-3 2.890184236490e-2 4.686293060684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994528310625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961358802557e-1 5.847305872970e-1 3.872638181303e-1 5.917630468854e-1 4.043193887192e-1 5.426412687952e-1 2.911452601182e-1 5.118465474946e-1 5.035919751937e-2 6.298819023947e-2 5.772245893112e-2 5.799962169487e-2 5.561304454425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998149342987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.714765485065e-1 5.222790411415e-1 4.543212189990e-1 7.585027126539e-1 4.416832916507e-1 4.951706978932e-1 1.807376358893e-1 5.071619191146e-1 4.745064267150e-2 3.393049322889e-2 2.395497816553e-3 3.556300945053e-2 4.747663397040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005399522362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922613922337e-1 5.117960577468e-1 4.738684094520e-1 7.534669291082e-1 4.440775192863e-1 4.652749702936e-1 1.837981604322e-1 5.198985182308e-1 4.528148118702e-2 2.485799550166e-2 6.201899411567e-3 3.553481368620e-2 4.908137579179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974930371561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003938886654e-1 5.849524920029e-1 4.039262507253e-1 5.770525884328e-1 3.892550657931e-1 5.380766962539e-1 2.794091568853e-1 5.261393061785e-1 4.919639549649e-2 5.555639497897e-2 6.405629840288e-2 5.581383063039e-2 5.110200711554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036406992044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.176440304481e-1 4.963790368981e-1 4.762299141688e-1 7.705175576127e-1 4.710177977557e-1 4.682654843086e-1 1.822554264701e-1 4.938844600209e-1 4.648683548905e-2 2.657769643236e-2 9.613924257710e-3 2.950365323313e-2 4.803117494847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023056511969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927927990064e-1 5.107346534786e-1 4.521012219751e-1 7.672972671781e-1 4.723313331116e-1 4.976658034765e-1 1.775559375992e-1 4.867374465146e-1 4.675601014743e-2 3.661047919435e-2 5.690447534665e-3 2.857370180664e-2 4.820941094548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006444643590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771870458752e-1 5.163763807432e-1 4.460710900693e-1 7.720639830572e-1 4.534214777597e-1 4.994330423778e-1 1.761973337225e-1 4.993470589089e-1 4.636804505672e-2 3.433834146114e-2 1.980963903616e-3 3.592109127417e-2 4.773878938024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000046050508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745481561662e-1 5.188287333432e-1 4.449047923418e-1 7.484818311507e-1 4.493058992992e-1 5.008161545087e-1 1.872197875549e-1 5.068673898463e-1 4.680710377508e-2 3.510159450286e-2 3.100295135390e-3 3.631247932858e-2 4.775183355484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993538915118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749723994706e-1 5.209880496261e-1 4.440059677255e-1 7.491904071030e-1 4.405571921281e-1 5.114624066174e-1 1.802328057164e-1 5.053942556960e-1 4.902960650844e-2 3.369787035628e-2 2.380304524269e-3 3.505980317643e-2 4.656784646911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978621829508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906223025065e-1 5.869788627273e-1 3.869098603149e-1 5.868526693772e-1 3.887244346389e-1 5.483933409514e-1 2.874210577979e-1 5.231196543964e-1 5.050208488344e-2 5.962173456321e-2 5.982907554015e-2 5.618139532846e-2 5.346535648240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984997976761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899181366185e-1 5.873780929059e-1 3.865264825608e-1 5.812439985289e-1 3.921638593309e-1 5.472460635599e-1 2.918806590316e-1 5.252250172626e-1 4.998958504451e-2 6.053072417637e-2 6.364076116755e-2 5.588274781581e-2 5.337184875765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010821377203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960895849093e-1 5.096794310066e-1 4.636835857931e-1 7.611383185708e-1 4.429344716403e-1 4.770035327968e-1 1.788226095070e-1 5.206895937716e-1 4.649646504613e-2 2.580796491469e-2 4.939441940164e-3 3.477065906421e-2 4.876571824234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996607358926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829672191737e-1 5.159994340264e-1 4.493247892536e-1 7.600156660586e-1 4.488229243631e-1 5.021805268026e-1 1.737249186134e-1 5.006069272296e-1 4.765238953856e-2 3.300368816329e-2 2.436731041803e-3 3.341511613344e-2 4.645702852743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996759002417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800297030472e-1 5.181066487518e-1 4.424498742931e-1 7.582912933025e-1 4.442331354932e-1 5.077093827976e-1 1.746099715349e-1 5.076725927794e-1 4.728595587983e-2 3.313398591772e-2 1.840160702087e-3 3.349210403403e-2 4.790419388409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014258299930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897581989401e-1 5.107411831085e-1 4.403431815243e-1 7.578937488640e-1 4.706288442706e-1 5.152233005159e-1 1.846008394258e-1 4.833355670890e-1 4.813986123239e-2 3.366459928568e-2 5.124129967527e-3 2.775371962826e-2 4.705112607835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994341802751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808713036530e-1 5.178571468487e-1 4.486475833002e-1 7.568287962106e-1 4.438647488707e-1 5.088333769054e-1 1.736219575570e-1 4.999073617593e-1 4.871288049459e-2 3.398128486367e-2 2.377885120509e-3 3.280382087859e-2 4.603365628865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994261521357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780129988401e-1 5.191739654269e-1 4.379650755301e-1 7.502515154553e-1 4.515558271749e-1 5.081257545127e-1 1.804099029255e-1 5.045540894668e-1 4.604762070553e-2 3.358537963770e-2 3.069572538970e-3 3.271010708073e-2 4.879971206169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974534895233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923958322972e-1 5.864804538774e-1 4.217830876272e-1 5.590568742728e-1 3.920537991319e-1 4.985173965648e-1 2.934796899460e-1 5.546687507150e-1 5.156287100839e-2 4.694406026559e-2 6.834578418821e-2 6.254257433384e-2 4.670372100472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016141484119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945690115199e-1 5.098730646085e-1 4.581435118564e-1 7.516152122883e-1 4.665462521023e-1 5.031301985467e-1 1.880036489624e-1 4.824450753735e-1 4.742921251974e-2 3.247421744040e-2 7.035831966496e-3 2.823469206050e-2 4.664155487358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997960037856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744606408577e-1 5.203231098691e-1 4.426011109651e-1 7.587079103050e-1 4.433717615519e-1 5.077389359176e-1 1.763510971293e-1 5.099333794272e-1 4.742798927926e-2 3.468845965608e-2 1.700545585727e-3 3.281869899770e-2 4.783639831478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001861590521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778484113275e-1 5.174350546182e-1 4.472268427183e-1 7.624267639935e-1 4.409416597505e-1 5.062521529338e-1 1.776239976871e-1 5.067825678787e-1 4.823842639308e-2 3.544987463169e-2 2.070904822012e-3 3.308353516686e-2 4.648139860004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995065439999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787351666364e-1 5.178831017348e-1 4.392291277894e-1 7.562032700589e-1 4.498875065299e-1 5.089669317661e-1 1.774837082063e-1 5.011762509576e-1 4.711770163968e-2 3.556438431473e-2 2.690823437148e-3 3.280041228234e-2 4.732705464523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019174415768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981532937744e-1 5.058282469476e-1 4.648468904285e-1 7.685470694018e-1 4.513391565384e-1 5.011225958223e-1 1.788425315590e-1 4.872822903574e-1 4.936810684222e-2 3.317876685210e-2 5.823735519705e-3 2.933070817445e-2 4.551102355032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001713673886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825893367537e-1 5.163370424609e-1 4.521571508346e-1 7.618011148700e-1 4.419041351720e-1 5.054500399519e-1 1.727187328147e-1 5.028302780787e-1 4.904556638105e-2 3.627600140995e-2 2.005960886431e-3 3.298383225904e-2 4.561448201295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000130916888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741668341234e-1 5.203004780627e-1 4.457420643780e-1 7.597944127700e-1 4.498179563178e-1 5.036600226590e-1 1.747142855566e-1 5.063216589776e-1 4.709255201223e-2 3.605473174467e-2 1.839851415585e-3 3.276921316789e-2 4.785685570293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014226810166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907220143606e-1 5.108960841637e-1 4.405627704580e-1 7.500426900870e-1 4.743817143072e-1 5.141781727314e-1 1.884936386162e-1 4.819788869396e-1 4.793199160679e-2 3.400705736920e-2 6.131669374231e-3 2.775866782362e-2 4.714145232847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999183537569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758014554104e-1 5.192141755286e-1 4.380736228474e-1 7.566749646976e-1 4.443978925329e-1 5.112839546975e-1 1.785133481385e-1 5.100900350328e-1 4.702636412831e-2 3.398745093532e-2 1.846878436050e-3 3.388158826758e-2 4.839180691572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996325892261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782766199391e-1 5.180654890101e-1 4.396320651299e-1 7.597454508162e-1 4.441853931785e-1 5.090946652435e-1 1.749420915036e-1 5.087247975840e-1 4.729898995782e-2 3.381930445587e-2 1.725349657351e-3 3.322442824181e-2 4.759124754356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998898280946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803450900106e-1 5.170922500528e-1 4.428794082560e-1 7.604951831518e-1 4.451646321561e-1 5.074658718258e-1 1.758998736120e-1 5.059853555578e-1 4.779067695370e-2 3.275452144907e-2 2.050564006349e-3 3.399279292085e-2 4.698206099331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990074985348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929733712572e-1 5.846049703036e-1 4.042478733006e-1 5.897122497784e-1 3.914453608739e-1 5.345033649503e-1 2.932961318722e-1 5.168120750027e-1 5.088785597134e-2 5.959003948845e-2 5.976720799591e-2 5.879974599552e-2 5.343473855778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973513340273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895772137003e-1 5.871759455242e-1 3.841953796121e-1 5.757032070281e-1 4.007111375212e-1 5.504366877032e-1 2.889728971434e-1 5.203391378474e-1 4.850505449380e-2 6.013134020748e-2 6.368372714932e-2 5.153553137178e-2 5.254608097057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016147560235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965540671682e-1 5.074710880113e-1 4.642419028841e-1 7.651995283903e-1 4.489467505178e-1 4.787234099075e-1 1.789287065883e-1 5.150991120499e-1 4.653256149575e-2 2.654383399691e-2 4.885698580297e-3 3.417109362117e-2 4.884980702382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995266241329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767553848708e-1 5.189962448649e-1 4.505986434035e-1 7.545742054446e-1 4.373908795501e-1 5.013610779068e-1 1.777980605347e-1 5.110450901631e-1 4.784906019782e-2 3.504996117989e-2 2.211695460755e-3 3.463155509252e-2 4.700438266004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024519452878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949632692028e-1 5.087700163903e-1 4.610595983840e-1 7.640944090037e-1 4.528810045065e-1 4.836771830435e-1 1.780241859364e-1 5.161879428507e-1 4.653772693728e-2 2.703583967145e-2 3.369642785813e-3 3.739059645636e-2 5.052803770938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015113926046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993830371507e-1 5.072791059934e-1 4.438578211752e-1 7.601836160239e-1 4.696639476843e-1 5.106256659862e-1 1.784227789356e-1 4.833852719289e-1 4.867757058815e-2 3.361965031235e-2 4.047135833085e-3 2.903175059662e-2 4.693657383756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998756425899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755863376477e-1 5.190819394384e-1 4.503806454030e-1 7.584092648975e-1 4.378066785629e-1 5.064261177556e-1 1.792524329887e-1 5.072733456755e-1 4.848202178260e-2 3.403871397761e-2 2.369899313367e-3 3.331203908067e-2 4.633698937532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998107339479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816240722211e-1 5.166648150304e-1 4.449682265877e-1 7.660214637520e-1 4.479940421234e-1 5.003361585796e-1 1.701899533343e-1 5.070378256833e-1 4.648992061591e-2 3.401993588382e-2 1.882382254815e-3 3.277277743688e-2 4.810576597561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984846384412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853730533427e-1 5.872985697389e-1 4.049950058589e-1 5.796632011833e-1 3.880183389560e-1 5.340205960765e-1 3.004929057617e-1 5.209810790451e-1 5.126871028469e-2 5.987274556420e-2 6.003732537576e-2 5.923212634039e-2 5.359272688367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013479654307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974861923024e-1 5.078306083975e-1 4.536455546405e-1 7.523090533724e-1 4.675527845328e-1 5.017338703887e-1 1.846342947094e-1 4.854230498130e-1 4.775327706662e-2 3.299570159164e-2 5.406411331168e-3 2.946987970733e-2 4.723897645366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992032602762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757851606027e-1 5.202388667894e-1 4.450592520118e-1 7.524341621941e-1 4.406345832106e-1 5.076839978167e-1 1.794156240029e-1 5.074101739794e-1 4.809252647323e-2 3.304213010940e-2 2.711824204672e-3 3.280615607725e-2 4.671814528942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993216583536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.732922254648e-1 5.203265267965e-1 4.502480000688e-1 7.488424610794e-1 4.346107087355e-1 5.027555451908e-1 1.841127583805e-1 5.150970983093e-1 4.797243922138e-2 3.231800013897e-2 2.922479525796e-3 3.384518120420e-2 4.687315941998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016590679250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000123441060e-1 5.068044252349e-1 4.467200992053e-1 7.561893372916e-1 4.773118523788e-1 5.057829139532e-1 1.844635040958e-1 4.786659457957e-1 4.714036673633e-2 3.323702893155e-2 6.449791901269e-3 2.688787947599e-2 4.692519014404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977660335518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868294079762e-1 5.884235161103e-1 3.831353078284e-1 5.707523035800e-1 4.052473350145e-1 5.483326574058e-1 2.957655635967e-1 5.188745416182e-1 4.843058263419e-2 6.122228356704e-2 6.625149740167e-2 5.238070237123e-2 5.201463641410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015678465324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916356566423e-1 5.104696672635e-1 4.691835496289e-1 7.560055571665e-1 4.435775679136e-1 4.771935250531e-1 1.831689536339e-1 5.220064007166e-1 4.640530932714e-2 2.594628293383e-2 5.197357812461e-3 3.587021784554e-2 4.901841938653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996265086832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800404205617e-1 5.181903476983e-1 4.440611036247e-1 7.580504948474e-1 4.421268650887e-1 5.054505937361e-1 1.766701084348e-1 5.059113572499e-1 4.792527663764e-2 3.335048433407e-2 2.425322988107e-3 3.492019326538e-2 4.714251836499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995572456904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724496064026e-1 5.210134330163e-1 4.425125094235e-1 7.545149874898e-1 4.415607063157e-1 5.100655188732e-1 1.778533637671e-1 5.126972044850e-1 4.757375958223e-2 3.241468972031e-2 1.822573853911e-3 3.333460266707e-2 4.775950130723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998900037574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755368827423e-1 5.189813260434e-1 4.447546154945e-1 7.538365294292e-1 4.418870915374e-1 5.050900084039e-1 1.820064256681e-1 5.119913979327e-1 4.683254708852e-2 3.301016392874e-2 2.485277830113e-3 3.420479720884e-2 4.828297426650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999412203509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820695047576e-1 5.160593921352e-1 4.527756774612e-1 7.588089341802e-1 4.438862291360e-1 4.976267246671e-1 1.767712688633e-1 5.062497449062e-1 4.735925456142e-2 3.303047969887e-2 2.989862654400e-3 3.477611334408e-2 4.700901714378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017740739301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995102048735e-1 5.064249751153e-1 4.722044442315e-1 7.578077863593e-1 4.508263965655e-1 4.732922585356e-1 1.820974381706e-1 5.139522537355e-1 4.603476921731e-2 2.608605192062e-2 5.987758506774e-3 3.524596688238e-2 4.827043518664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994762453209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775119656315e-1 5.195108307391e-1 4.373465923610e-1 7.498652308311e-1 4.494383781972e-1 5.088073053126e-1 1.798673998401e-1 5.067562856090e-1 4.645626842235e-2 3.351931370596e-2 2.800487584487e-3 3.394957222357e-2 4.893282275142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995195279781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793489924888e-1 5.182373630067e-1 4.487684010077e-1 7.607635936702e-1 4.431833356602e-1 5.048479185067e-1 1.715514382364e-1 5.067109322051e-1 4.767757849892e-2 3.221678146316e-2 1.905402562263e-3 3.304830114768e-2 4.693524132733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998167990614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842178550675e-1 5.149682235717e-1 4.498797755338e-1 7.614346068358e-1 4.491088882776e-1 5.021245024362e-1 1.740818842869e-1 4.993753940471e-1 4.779544585354e-2 3.236036998423e-2 2.681556065472e-3 3.393491471202e-2 4.620457394245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997273166560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790251232155e-1 5.180673554285e-1 4.393251953451e-1 7.593815994318e-1 4.443632930891e-1 5.104196190401e-1 1.748981432122e-1 5.087308303616e-1 4.761983241617e-2 3.291713073688e-2 2.150276291880e-3 3.294530892628e-2 4.742945906516e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001555547576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223052124085e0 3.968791209068e-1 1.179623316572e0 1.136657928855e0 1.879900215170e0 1.382580735637e-1 7.267837050064e-2 -7.237239637486e-2 4.940803476246e-3 1.674507246362e-2 1.232706563644e-2 9.454647783678e-3 3.411204937501e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989749552754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207313881584e0 4.047200851915e-1 1.696307745061e0 1.131347910410e0 1.350615539416e0 -1.408632746690e-2 7.427462639115e-2 9.191649332683e-2 3.884347331016e-3 1.129125813935e-2 1.269470632745e-2 1.487348297116e-2 4.595804072108e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982445828064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200889139930e0 4.089574916595e-1 1.694244383153e0 1.123981910564e0 1.350941841833e0 -1.196636497875e-2 7.611889077048e-2 9.213291492859e-2 3.767703374275e-3 1.146470440869e-2 1.252882182422e-2 1.497906028373e-2 4.405330312805e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.025462879239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.264251195525e0 3.742076274105e-1 1.213547300939e0 1.139731990223e0 1.886735661989e0 1.152411316125e-1 6.613906805140e-2 -7.957021017834e-2 4.899269488515e-3 1.632587062500e-2 1.154317890275e-2 9.181449909432e-3 3.229344741500e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994015205807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224446747023e0 3.953593465611e-1 1.689515120831e0 1.136825739571e0 1.349873678335e0 -1.305793145766e-2 7.615856941707e-2 8.780552324259e-2 4.016034122927e-3 1.112358853756e-2 1.249081010480e-2 1.466938983524e-2 4.788589683669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990839889221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211622206467e0 4.020707379164e-1 1.703780279134e0 1.125392175157e0 1.344155535985e0 -1.440603974353e-2 7.563787917757e-2 9.487187548772e-2 4.155492679393e-3 1.111858783979e-2 1.284064149133e-2 1.482772774407e-2 4.772789884474e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989846231373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220177762815e0 3.988039509765e-1 1.168069497755e0 1.135712810828e0 1.865822675528e0 1.423141394083e-1 7.701559357647e-2 -6.531396447365e-2 4.971042545418e-3 1.679639055509e-2 1.256383262061e-2 9.254965677534e-3 3.657533561206e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997463375512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227589421193e0 3.961743366264e-1 1.657903770556e0 1.124713226802e0 1.401887969763e0 -5.838950845073e-3 7.445795519338e-2 7.287506302617e-2 3.727233625204e-3 1.141915353130e-2 1.231404029621e-2 1.541449086003e-2 4.825664884798e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947543427297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.154765687447e0 4.340906144194e-1 1.119281078405e0 1.113865095680e0 1.833852617927e0 1.922022202990e-1 8.932346632455e-2 -4.199108462957e-2 5.482552510712e-3 1.749933055211e-2 1.521953126799e-2 9.644901820515e-3 4.307415274308e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995605297957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225887911840e0 3.964372860306e-1 1.676597314325e0 1.119199904420e0 1.386924307559e0 -1.062880641578e-2 7.608193321460e-2 7.770443751202e-2 3.790735175583e-3 1.130921419205e-2 1.215661251227e-2 1.546666704520e-2 4.677780547867e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966710974180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181358797129e0 4.204550596344e-1 1.672355511555e0 1.113264096643e0 1.354185057304e0 -1.695959532952e-3 8.371023866490e-2 9.482982504993e-2 3.815051827088e-3 1.172680932207e-2 1.256456992577e-2 1.555877696565e-2 4.583139691459e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979518184843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194972463702e0 4.118774407633e-1 1.699602590487e0 1.116038100857e0 1.338621294073e0 -1.010295186028e-2 7.826740021809e-2 1.017574245782e-1 4.115267600025e-3 1.132044927672e-2 1.321389368976e-2 1.503466274888e-2 4.800148707779e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974802415252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197321660441e0 4.115853826274e-1 1.687313659497e0 1.110385557587e0 1.346825107086e0 -8.262410206880e-3 8.035740882839e-2 1.008483842919e-1 4.128676787530e-3 1.143701199705e-2 1.299647303636e-2 1.507980093733e-2 4.785702341067e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969414535757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184095308761e0 4.182823356321e-1 1.676191496080e0 1.107146181933e0 1.351170721038e0 -1.224238761488e-3 8.178868120160e-2 1.030240359815e-1 4.042607876575e-3 1.154176062538e-2 1.337468072344e-2 1.511622761893e-2 4.864737047529e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995067402277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225757424841e0 3.952867178084e-1 1.687580264836e0 1.134643738448e0 1.359027275403e0 -1.291747025303e-2 7.611305218852e-2 8.302110511998e-2 3.850702941766e-3 1.118947239117e-2 1.217059567049e-2 1.463167969790e-2 4.712843183990e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978742088480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201267078925e0 4.081486224507e-1 1.160523871863e0 1.126864788418e0 1.853291129982e0 1.568594574846e-1 8.095426791460e-2 -5.774865814487e-2 5.260373769009e-3 1.678542128139e-2 1.321488850468e-2 9.359581423395e-3 3.961264608524e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988255086541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214191593050e0 4.012946823965e-1 1.172689234125e0 1.129655129451e0 1.859204401478e0 1.517043584773e-1 7.345761337885e-2 -6.230978360791e-2 5.237013540693e-3 1.648917797467e-2 1.360911022669e-2 9.133073894073e-3 3.899482155085e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979967780662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200459477056e0 4.095353071611e-1 1.691237024350e0 1.118839353460e0 1.344434346243e0 -7.897357015554e-3 7.540863717935e-2 9.958988717441e-2 4.092456230766e-3 1.130800549806e-2 1.333286377149e-2 1.496533291591e-2 4.662446637087e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.462651720667e-2" y3="-1.860972466193e-2" z3="6.113885400875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192255917877e0" y3="6.889099545872e-1" z3="-3.383021722240e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171965851242e0" y3="2.135221616510e0" z3="-2.528040280959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.800613684008e-2" y3="2.893312725301e0" z3="7.071504444940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507019933234e0" y3="-9.062392473445e-3" z3="1.249621215491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269061461874e0" y3="6.901909576664e-1" z3="-1.821335714649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275639414664e0" y3="2.190124162445e0" z3="-1.117228261152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512159281341e0" y3="2.872031014587e0" z3="2.156036485770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942445399396e0" y3="3.737764604138e-3" z3="1.294991080528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703384225436e0" y3="7.152580941631e-1" z3="9.411938135540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681826644903e0" y3="2.138947221051e0" z3="1.062367522905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903341094756e0" y3="2.883356055498e0" z3="-1.048684373126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361070437759e0" y3="-2.735997928045e-2" z3="2.578778421245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167750405941e0" y3="6.805173387222e-1" z3="7.027979919163e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194464811519e0" y3="2.127082685170e0" z3="-2.278857880682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394860286472e0" y3="2.862119602119e0" z3="1.230484837007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871037929140e0" y3="-1.679947119517e-2" z3="1.097776501681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624698090936e0" y3="6.736020329576e-1" z3="-1.984619776292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633102529588e0" y3="2.167557774642e0" z3="-3.715009050208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861133735955e0" y3="2.842721085121e0" z3="3.019674684368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230321193019e1" y3="-1.511361795469e-2" z3="2.549917385052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106097994921e1" y3="6.929328398933e-1" z3="2.251014590917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106269310617e1" y3="2.134867251413e0" z3="2.838380748233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226816099077e1" y3="2.857624885869e0" z3="2.687576148712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472457768736e1" y3="1.026780090654e-2" z3="1.179421043162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352193778470e1" y3="6.859985424297e-1" z3="1.470336155108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348650639226e1" y3="2.134796563605e0" z3="-7.685833524157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475467887931e1" y3="2.892656108189e0" z3="-9.013932751632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725111962982e1" y3="-1.321880292854e-2" z3="-2.454856951877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594854013932e1" y3="7.472434473692e-1" z3="-2.797444391414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600025359746e1" y3="2.162141049534e0" z3="3.390044540044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719107343211e1" y3="2.834450989430e0" z3="1.409962150924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969804425533e1" y3="1.675782253641e-2" z3="9.047199081167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846894477911e1" y3="7.384971314821e-1" z3="2.339290200622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842199540840e1" y3="2.110472669012e0" z3="7.061901734613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964325294210e1" y3="2.869495345974e0" z3="-1.419200015007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.295921251100e-2" y3="4.257004978948e0" z3="2.547004061609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233595817109e0" y3="4.968169263847e0" z3="2.567462102861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228902742903e0" y3="6.393470720801e0" z3="3.108465083577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.802141331666e-4" y3="7.100519605187e0" z3="3.436116238970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494943650382e0" y3="4.282957098488e0" z3="3.642081135525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254037362811e0" y3="4.989014139036e0" z3="3.669485159419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240003170984e0" y3="6.382912221480e0" z3="3.869596984444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474693022641e0" y3="7.119913486079e0" z3="3.327257658167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936276931823e0" y3="4.293115031441e0" z3="2.514929418715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718066096388e0" y3="4.991831057050e0" z3="3.832005551151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730270659953e0" y3="6.410042555414e0" z3="3.043521990948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933460322885e0" y3="7.078994025528e0" z3="8.277598489485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387472995715e0" y3="4.239591709248e0" z3="2.637750518387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153832281255e0" y3="4.967018714406e0" z3="2.609136265906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169867972888e0" y3="6.388594250956e0" z3="1.776321568753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393384668874e0" y3="7.064575090522e0" z3="7.306382297510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844195666203e0" y3="4.249675161651e0" z3="4.045874521596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617678547822e0" y3="4.956838154409e0" z3="3.610921749408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612465675143e0" y3="6.363658217828e0" z3="2.479800754105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849432927367e0" y3="7.059691847815e0" z3="1.852374346431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228502527721e1" y3="4.254475195407e0" z3="3.602748152628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106448033917e1" y3="4.964974471496e0" z3="4.351050230670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105146707542e1" y3="6.383170318354e0" z3="3.495201300324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229284291296e1" y3="7.112381148530e0" z3="3.107917720665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474862073015e1" y3="4.306736824504e0" z3="2.430638107182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352848060261e1" y3="4.985018848070e0" z3="3.516372450262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352649544045e1" y3="6.391464915550e0" z3="4.084551265809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475159648712e1" y3="7.097340952505e0" z3="3.642304794666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721329906950e1" y3="4.270246947524e0" z3="1.855185200115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597615985498e1" y3="4.988237896413e0" z3="2.504172012541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596196825288e1" y3="6.387556283506e0" z3="2.849513246178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716366590335e1" y3="7.118641511810e0" z3="-6.879666740027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966887637068e1" y3="4.283328217624e0" z3="1.793426485549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842575009796e1" y3="4.948065847664e0" z3="1.712528869571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846109510694e1" y3="6.372674501559e0" z3="-1.109273548069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968708601125e1" y3="7.105186141624e0" z3="1.486262218539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.561696108531e-2" y3="8.495295282827e0" z3="2.047452329850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227203088006e0" y3="9.216073151953e0" z3="1.943136905438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225701200765e0" y3="1.065071154754e1" z3="1.928015973068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.371430560442e-2" y3="1.137525597404e1" z3="9.653319837943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457999957666e0" y3="8.489893559523e0" z3="1.750222052848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216425538867e0" y3="9.187575707074e0" z3="-6.242473298894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242779047806e0" y3="1.066729796872e1" z3="-1.540578339447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505723894279e0" y3="1.135570193727e1" z3="1.594992122500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916477568402e0" y3="8.480665986600e0" z3="-3.286280272660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651746212048e0" y3="9.225653470468e0" z3="-2.053392459655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707794166364e0" y3="1.065793401887e1" z3="1.019462102366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932456474282e0" y3="1.134243915473e1" z3="2.794189420702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430578245437e0" y3="8.495813602808e0" z3="-2.175694702843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173376237726e0" y3="9.265335778866e0" z3="-3.259716290775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.172264517776e0" y3="1.065773787139e1" z3="1.327094289157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380866513254e0" y3="1.132935370762e1" z3="2.932475074288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848919875286e0" y3="8.477626876187e0" z3="-1.898757512541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639938598252e0" y3="9.243836740261e0" z3="5.320128251068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628795166758e0" y3="1.060979030993e1" z3="2.016503561918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869917988137e0" y3="1.133670480186e1" z3="2.397144456967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231632034526e1" y3="8.463835536730e0" z3="4.542178650176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111744255099e1" y3="9.222978833426e0" z3="-2.769644314248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108871540116e1" y3="1.066304912333e1" z3="5.060127383407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228516857624e1" y3="1.136345677576e1" z3="1.571281646263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478252021139e1" y3="8.496882306545e0" z3="1.205976602167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354859038809e1" y3="9.144140942236e0" z3="-2.152442603632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352778534680e1" y3="1.069868378715e1" z3="-2.087462072765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477395681166e1" y3="1.137672041883e1" z3="5.960360934786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720763495244e1" y3="8.548549880085e0" z3="1.532409287791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597790608693e1" y3="9.227882582741e0" z3="1.047963349496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598234943710e1" y3="1.065849406106e1" z3="5.610773486678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722129161776e1" y3="1.132422335924e1" z3="1.571347205942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966314316083e1" y3="8.509187632208e0" z3="1.762996299431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842631428879e1" y3="9.219154917816e0" z3="1.962251974640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842871530043e1" y3="1.064275927250e1" z3="2.568233018654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967521401479e1" y3="1.135356143983e1" z3="2.676117605028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.706585097190e-3" y3="1.275330985826e1" z3="9.471089814849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201771077366e0" y3="1.349088427802e1" z3="1.950461400766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220977868019e0" y3="1.489267311531e1" z3="5.513881549721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.784599086676e-3" y3="1.560318933174e1" z3="-3.591645029226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507164022011e0" y3="1.274841890853e1" z3="2.633545908944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276128719671e0" y3="1.342898416405e1" z3="-1.387510922373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287959936197e0" y3="1.488933684984e1" z3="-3.287828669441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496620298875e0" y3="1.560890696872e1" z3="5.360944898519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931324683938e0" y3="1.275648512766e1" z3="4.379095876546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708580094360e0" y3="1.346390509749e1" z3="3.567721862040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690813970980e0" y3="1.489697397407e1" z3="2.553650657373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920676110047e0" y3="1.560130559903e1" z3="2.658350437112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394242234600e0" y3="1.275936051468e1" z3="4.190660572770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166508937595e0" y3="1.346919442745e1" z3="4.407700586954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164292005352e0" y3="1.488302400192e1" z3="3.115293784755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382216057116e0" y3="1.555849211183e1" z3="1.420461026768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863686577231e0" y3="1.275130727279e1" z3="3.073991221932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616218820784e0" y3="1.347019256500e1" z3="3.311248238501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588906752320e0" y3="1.486454299176e1" z3="1.789445945101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821526234311e0" y3="1.559443043382e1" z3="-1.624246172477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230376422912e1" y3="1.275729175117e1" z3="3.705264114261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107950268015e1" y3="1.344330810734e1" z3="2.951050425065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110340292874e1" y3="1.485737518936e1" z3="-6.502903811612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235058169988e1" y3="1.558508973647e1" z3="5.666928780407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473178718596e1" y3="1.277676866242e1" z3="2.319262754216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353705762988e1" y3="1.347731180967e1" z3="3.610267823562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353168844540e1" y3="1.490984345795e1" z3="2.392995352910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478009899211e1" y3="1.563049313142e1" z3="2.118566278942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724964853989e1" y3="1.276018087206e1" z3="-6.510410568305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595839677053e1" y3="1.350642677371e1" z3="-5.297729340772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599908129792e1" y3="1.493718546491e1" z3="2.058566620709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722442086532e1" y3="1.561122127576e1" z3="2.625941903926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968387642408e1" y3="1.277674861290e1" z3="2.850764595478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847484660337e1" y3="1.349051995727e1" z3="2.212171030828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846556115798e1" y3="1.488580854475e1" z3="2.555797875241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969272346228e1" y3="1.560139179503e1" z3="2.025917155511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099567111891e-3" y3="1.707986916853e1" z3="-2.125688131126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232660394615e0" y3="1.775367438192e1" z3="1.718630237672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214646112160e0" y3="1.916314974246e1" z3="2.398324800822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.942548195598e-2" y3="1.986183836874e1" z3="1.915727881070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474256428364e0" y3="1.701606956131e1" z3="1.304796461859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264435108257e0" y3="1.775568755033e1" z3="6.214456758643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258769097665e0" y3="1.913760638416e1" z3="1.977441787974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494878672525e0" y3="1.985451367349e1" z3="2.452289104728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900752173235e0" y3="1.699776459107e1" z3="1.747151393265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701383950035e0" y3="1.771944476273e1" z3="2.280783230814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705697297603e0" y3="1.914252834869e1" z3="2.394701806025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934776645230e0" y3="1.985839378652e1" z3="1.862940344645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401672635664e0" y3="1.697893511926e1" z3="-2.189242515096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115498053360e0" y3="1.772381966784e1" z3="-1.569740327453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149626275040e0" y3="1.915702963967e1" z3="8.337834035965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369266974366e0" y3="1.983752016740e1" z3="6.994794455886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851163833048e0" y3="1.704763667704e1" z3="7.696206298906e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638784568290e0" y3="1.773851453403e1" z3="5.893363930721e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621937862851e0" y3="1.913310582006e1" z3="5.663393275260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851243616988e0" y3="1.983255458347e1" z3="1.362592165054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230961155906e1" y3="1.699649034706e1" z3="-2.975008697648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106439968459e1" y3="1.772896787011e1" z3="-3.073618070082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108021861437e1" y3="1.912729762779e1" z3="1.047722866704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231599619081e1" y3="1.984460241779e1" z3="1.463502108715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480298555754e1" y3="1.702668410590e1" z3="1.384095034613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358964617931e1" y3="1.774806747105e1" z3="-2.203724884314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354582084916e1" y3="1.917925461634e1" z3="4.062186461130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476043739001e1" y3="1.986916984198e1" z3="3.892170110483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723047683719e1" y3="1.702702012443e1" z3="3.179915910444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601123908447e1" y3="1.773189774496e1" z3="2.292725441064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600960952074e1" y3="1.915024832088e1" z3="8.007988679539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721857438748e1" y3="1.983361949305e1" z3="5.592136247696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661227104e1" y3="1.703473808250e1" z3="2.378403728578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845303699908e1" y3="1.773954370005e1" z3="3.149267907893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845005506866e1" y3="1.915016292320e1" z3="2.275904653803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967480672432e1" y3="1.987379332066e1" z3="2.069956582178e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.106001722444e-1" y3="1.644229182201e1" z3="-1.537370709393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.690549757063e0" y3="1.731395270291e1" z3="-1.444166641525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301837858689e1" y3="1.736780046988e1" z3="-1.513340338989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422535562757e0" y3="1.401423395053e1" z3="-1.486429775525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046274873948e1" y3="1.514191755557e1" z3="-1.380126742404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658684798660e1" y3="1.313674764090e1" z3="-1.314094525354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.247358725858e0" y3="9.893431066119e0" z3="-1.377902097115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.908820237043e0" y3="8.947955394023e0" z3="-1.532699613197e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348991278671e1" y3="9.936109096425e0" z3="-1.426991839272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.140253451980e0" y3="8.791898944824e0" z3="-1.518130472122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046609073203e1" y3="8.787504305132e0" z3="-1.494727230364e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776602874872e1" y3="6.720749813941e0" z3="-1.338394344664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860606329943e0" y3="2.581131715337e0" z3="-1.445517447682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505165724158e0" y3="2.588017637260e0" z3="-1.407637749319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406355394062e1" y3="2.559322881680e0" z3="-1.352140082475e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303765209799e0" y3="1.478159119902e0" z3="-1.399605787523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.654426015622e0" y3="1.495439150362e0" z3="-1.384904966111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662094133340e1" y3="3.562780928313e-1" z3="-1.507022198652e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,-.0186,.0611;-1.1923,.6889,-.0034;-1.172,2.1352,-.2528;.028,2.8933,.0707;2.507,-.0091,.125;1.2691,.6902,-.1821;1.2756,2.1901,-.1117;2.5122,2.872,.2156;4.9424,.0037,.1295;3.7034,.7153,.0941;3.6818,2.1389,.1062;4.9033,2.8834,-.1049;7.3611,-.0274,.0258;6.1678,.6805,.007;6.1945,2.1271,-.2279;7.3949,2.8621,.123;9.871,-.0168,.1098;8.6247,.6736,-.1985;8.6331,2.1676,-.0372;9.8611,2.8427,.302;12.3032,-.0151,.255;11.061,.6929,.2251;11.0627,2.1349,.2838;12.2682,2.8576,.2688;14.7246,.0103,.0118;13.5219,.686,.147;13.4865,2.1348,-.0769;14.7547,2.8927,-.0901;17.2511,-.0132,-.2455;15.9485,.7472,-.2797;16.0003,2.1621,.0339;17.1911,2.8345,.141;19.698,.0168,.0905;18.4689,.7385,.0234;18.422,2.1105,.0706;19.6433,2.8695,-.1419;.013,4.257,.2547;-1.2336,4.9682,.2567;-1.2289,6.3935,.3108;.0004,7.1005,.3436;2.4949,4.283,.3642;1.254,4.989,.3669;1.24,6.3829,.387;2.4747,7.1199,.3327;4.9363,4.2931,.2515;3.7181,4.9918,.3832;3.7303,6.41,.3044;4.9335,7.079,.0828;7.3875,4.2396,.2638;6.1538,4.967,.2609;6.1699,6.3886,.1776;7.3934,7.0646,.0731;9.8442,4.2497,.4046;8.6177,4.9568,.3611;8.6125,6.3637,.248;9.8494,7.0597,.1852;12.285,4.2545,.3603;11.0645,4.965,.4351;11.0515,6.3832,.3495;12.2928,7.1124,.3108;14.7486,4.3067,.2431;13.5285,4.985,.3516;13.5265,6.3915,.4085;14.7516,7.0973,.3642;17.2133,4.2702,.1855;15.9762,4.9882,.2504;15.962,6.3876,.285;17.1637,7.1186,-.0688;19.6689,4.2833,.1793;18.4258,4.9481,.1713;18.4611,6.3727,-.1109;19.6871,7.1052,.1486;-.0256,8.4953,.2047;-1.2272,9.2161,.1943;-1.2257,10.6507,.1928;-.0137,11.3753,.0965;2.458,8.4899,.175;1.2164,9.1876,-.0624;1.2428,10.6673,-.1541;2.5057,11.3557,.1595;4.9165,8.4807,-.3286;3.6517,9.2257,-.2053;3.7078,10.6579,.1019;4.9325,11.3424,.2794;7.4306,8.4958,-.2176;6.1734,9.2653,-.326;6.1723,10.6577,.1327;7.3809,11.3294,.2932;9.8489,8.4776,-.1899;8.6399,9.2438,.0532;8.6288,10.6098,.2017;9.8699,11.3367,.2397;12.3163,8.4638,.0454;11.1174,9.223,-.277;11.0887,10.663,.0506;12.2852,11.3635,.1571;14.7825,8.4969,.1206;13.5486,9.1441,-.2152;13.5278,10.6987,-.2087;14.774,11.3767,.0596;17.2076,8.5485,.1532;15.9779,9.2279,.1048;15.9823,10.6585,.0561;17.2213,11.3242,.1571;19.6631,8.5092,.1763;18.4263,9.2192,.1962;18.4287,10.6428,.2568;19.6752,11.3536,.2676;.0027,12.7533,.0947;-1.2018,13.4909,.195;-1.221,14.8927,.0551;-.0098,15.6032,-.3592;2.5072,12.7484,.2634;1.2761,13.429,-.1388;1.288,14.8893,-.3288;2.4966,15.6089,.0536;4.9313,12.7565,.4379;3.7086,13.4639,.3568;3.6908,14.897,.2554;4.9207,15.6013,.2658;7.3942,12.7594,.4191;6.1665,13.4692,.4408;6.1643,14.883,.3115;7.3822,15.5585,.142;9.8637,12.7513,.3074;8.6162,13.4702,.3311;8.5889,14.8645,.1789;9.8215,15.5944,-.1624;12.3038,12.7573,.3705;11.0795,13.4433,.2951;11.1034,14.8574,-.065;12.3506,15.5851,.0567;14.7318,12.7768,.2319;13.5371,13.4773,.361;13.5317,14.9098,.2393;14.7801,15.6305,.2119;17.2496,12.7602,-.0651;15.9584,13.5064,-.053;15.9991,14.9372,.2059;17.2244,15.6112,.2626;19.6839,12.7767,.2851;18.4748,13.4905,.2212;18.4656,14.8858,.2556;19.6927,15.6014,.2026;.0011,17.0799,-.2126;-1.2327,17.7537,.1719;-1.2146,19.1631,.2398;.0194,19.8618,.1916;2.4743,17.0161,.1305;1.2644,17.7557,.0621;1.2588,19.1376,.1977;2.4949,19.8545,.2452;4.9008,16.9978,.1747;3.7014,17.7194,.2281;3.7057,19.1425,.2395;4.9348,19.8584,.1863;7.4017,16.9789,-.2189;6.1155,17.7238,-.157;6.1496,19.157,.0834;7.3693,19.8375,.0699;9.8512,17.0476,.0077;8.6388,17.7385,.0059;8.6219,19.1331,.0566;9.8512,19.8326,.1363;12.3096,16.9965,-.2975;11.0644,17.729,-.0307;11.0802,19.1273,.1048;12.316,19.8446,.1464;14.803,17.0267,.1384;13.5896,17.7481,-.2204;13.5458,19.1793,.0406;14.7604,19.8692,.0389;17.2305,17.027,.318;16.0112,17.7319,.2293;16.0096,19.1502,.0801;17.2186,19.8336,.0559;19.6866,17.0347,.2378;18.453,17.7395,.3149;18.4501,19.1502,.2276;19.6748,19.8738,.207;-.1106,16.4423,-1.5374;6.6905,17.314,-1.4442;13.0184,17.3678,-1.5133;1.4225,14.0142,-1.4864;10.4627,15.1419,-1.3801;16.5868,13.1367,-1.3141;1.2474,9.8934,-1.3779;6.9088,8.948,-1.5327;13.4899,9.9361,-1.427;4.1403,8.7919,-1.5181;10.4661,8.7875,-1.4947;17.766,6.7207,-1.3384;-1.8606,2.5811,-1.4455;5.5052,2.588,-1.4076;14.0636,2.5593,-1.3521;1.3038,1.4782,-1.3996;8.6544,1.4954,-1.3849;16.6209,.3563,-1.507;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="88">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.462651720667e-2" y3="-1.860972466193e-2" z3="6.113885400875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192255917877e0" y3="6.889099545872e-1" z3="-3.383021722240e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171965851242e0" y3="2.135221616510e0" z3="-2.528040280959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.800613684008e-2" y3="2.893312725301e0" z3="7.071504444940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507019933234e0" y3="-9.062392473445e-3" z3="1.249621215491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269061461874e0" y3="6.901909576664e-1" z3="-1.821335714649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275639414664e0" y3="2.190124162445e0" z3="-1.117228261152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512159281341e0" y3="2.872031014587e0" z3="2.156036485770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942445399396e0" y3="3.737764604138e-3" z3="1.294991080528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703384225436e0" y3="7.152580941631e-1" z3="9.411938135540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681826644903e0" y3="2.138947221051e0" z3="1.062367522905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903341094756e0" y3="2.883356055498e0" z3="-1.048684373126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361070437759e0" y3="-2.735997928045e-2" z3="2.578778421245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167750405941e0" y3="6.805173387222e-1" z3="7.027979919163e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194464811519e0" y3="2.127082685170e0" z3="-2.278857880682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394860286472e0" y3="2.862119602119e0" z3="1.230484837007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.871037929140e0" y3="-1.679947119517e-2" z3="1.097776501681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624698090936e0" y3="6.736020329576e-1" z3="-1.984619776292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633102529588e0" y3="2.167557774642e0" z3="-3.715009050208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861133735955e0" y3="2.842721085121e0" z3="3.019674684368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230321193019e1" y3="-1.511361795469e-2" z3="2.549917385052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106097994921e1" y3="6.929328398933e-1" z3="2.251014590917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106269310617e1" y3="2.134867251413e0" z3="2.838380748233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226816099077e1" y3="2.857624885869e0" z3="2.687576148712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472457768736e1" y3="1.026780090654e-2" z3="1.179421043162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352193778470e1" y3="6.859985424297e-1" z3="1.470336155108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348650639226e1" y3="2.134796563605e0" z3="-7.685833524157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475467887931e1" y3="2.892656108189e0" z3="-9.013932751632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725111962982e1" y3="-1.321880292854e-2" z3="-2.454856951877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594854013932e1" y3="7.472434473692e-1" z3="-2.797444391414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600025359746e1" y3="2.162141049534e0" z3="3.390044540044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719107343211e1" y3="2.834450989430e0" z3="1.409962150924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969804425533e1" y3="1.675782253641e-2" z3="9.047199081167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846894477911e1" y3="7.384971314821e-1" z3="2.339290200622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842199540840e1" y3="2.110472669012e0" z3="7.061901734613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964325294210e1" y3="2.869495345974e0" z3="-1.419200015007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.295921251100e-2" y3="4.257004978948e0" z3="2.547004061609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233595817109e0" y3="4.968169263847e0" z3="2.567462102861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228902742903e0" y3="6.393470720801e0" z3="3.108465083577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.802141331666e-4" y3="7.100519605187e0" z3="3.436116238970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494943650382e0" y3="4.282957098488e0" z3="3.642081135525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254037362811e0" y3="4.989014139036e0" z3="3.669485159419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240003170984e0" y3="6.382912221480e0" z3="3.869596984444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474693022641e0" y3="7.119913486079e0" z3="3.327257658167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936276931823e0" y3="4.293115031441e0" z3="2.514929418715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718066096388e0" y3="4.991831057050e0" z3="3.832005551151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730270659953e0" y3="6.410042555414e0" z3="3.043521990948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933460322885e0" y3="7.078994025528e0" z3="8.277598489485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387472995715e0" y3="4.239591709248e0" z3="2.637750518387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153832281255e0" y3="4.967018714406e0" z3="2.609136265906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169867972888e0" y3="6.388594250956e0" z3="1.776321568753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.393384668874e0" y3="7.064575090522e0" z3="7.306382297510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844195666203e0" y3="4.249675161651e0" z3="4.045874521596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617678547822e0" y3="4.956838154409e0" z3="3.610921749408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612465675143e0" y3="6.363658217828e0" z3="2.479800754105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849432927367e0" y3="7.059691847815e0" z3="1.852374346431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228502527721e1" y3="4.254475195407e0" z3="3.602748152628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106448033917e1" y3="4.964974471496e0" z3="4.351050230670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105146707542e1" y3="6.383170318354e0" z3="3.495201300324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229284291296e1" y3="7.112381148530e0" z3="3.107917720665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474862073015e1" y3="4.306736824504e0" z3="2.430638107182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352848060261e1" y3="4.985018848070e0" z3="3.516372450262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352649544045e1" y3="6.391464915550e0" z3="4.084551265809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475159648712e1" y3="7.097340952505e0" z3="3.642304794666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721329906950e1" y3="4.270246947524e0" z3="1.855185200115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597615985498e1" y3="4.988237896413e0" z3="2.504172012541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596196825288e1" y3="6.387556283506e0" z3="2.849513246178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716366590335e1" y3="7.118641511810e0" z3="-6.879666740027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966887637068e1" y3="4.283328217624e0" z3="1.793426485549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842575009796e1" y3="4.948065847664e0" z3="1.712528869571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846109510694e1" y3="6.372674501559e0" z3="-1.109273548069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968708601125e1" y3="7.105186141624e0" z3="1.486262218539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.561696108531e-2" y3="8.495295282827e0" z3="2.047452329850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227203088006e0" y3="9.216073151953e0" z3="1.943136905438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225701200765e0" y3="1.065071154754e1" z3="1.928015973068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.371430560442e-2" y3="1.137525597404e1" z3="9.653319837943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457999957666e0" y3="8.489893559523e0" z3="1.750222052848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216425538867e0" y3="9.187575707074e0" z3="-6.242473298894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242779047806e0" y3="1.066729796872e1" z3="-1.540578339447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505723894279e0" y3="1.135570193727e1" z3="1.594992122500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916477568402e0" y3="8.480665986600e0" z3="-3.286280272660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651746212048e0" y3="9.225653470468e0" z3="-2.053392459655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707794166364e0" y3="1.065793401887e1" z3="1.019462102366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932456474282e0" y3="1.134243915473e1" z3="2.794189420702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.430578245437e0" y3="8.495813602808e0" z3="-2.175694702843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173376237726e0" y3="9.265335778866e0" z3="-3.259716290775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.172264517776e0" y3="1.065773787139e1" z3="1.327094289157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380866513254e0" y3="1.132935370762e1" z3="2.932475074288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848919875286e0" y3="8.477626876187e0" z3="-1.898757512541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639938598252e0" y3="9.243836740261e0" z3="5.320128251068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628795166758e0" y3="1.060979030993e1" z3="2.016503561918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869917988137e0" y3="1.133670480186e1" z3="2.397144456967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231632034526e1" y3="8.463835536730e0" z3="4.542178650176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111744255099e1" y3="9.222978833426e0" z3="-2.769644314248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108871540116e1" y3="1.066304912333e1" z3="5.060127383407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228516857624e1" y3="1.136345677576e1" z3="1.571281646263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478252021139e1" y3="8.496882306545e0" z3="1.205976602167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354859038809e1" y3="9.144140942236e0" z3="-2.152442603632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352778534680e1" y3="1.069868378715e1" z3="-2.087462072765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477395681166e1" y3="1.137672041883e1" z3="5.960360934786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720763495244e1" y3="8.548549880085e0" z3="1.532409287791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597790608693e1" y3="9.227882582741e0" z3="1.047963349496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598234943710e1" y3="1.065849406106e1" z3="5.610773486678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722129161776e1" y3="1.132422335924e1" z3="1.571347205942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966314316083e1" y3="8.509187632208e0" z3="1.762996299431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842631428879e1" y3="9.219154917816e0" z3="1.962251974640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842871530043e1" y3="1.064275927250e1" z3="2.568233018654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967521401479e1" y3="1.135356143983e1" z3="2.676117605028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.706585097190e-3" y3="1.275330985826e1" z3="9.471089814849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201771077366e0" y3="1.349088427802e1" z3="1.950461400766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220977868019e0" y3="1.489267311531e1" z3="5.513881549721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.784599086676e-3" y3="1.560318933174e1" z3="-3.591645029226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507164022011e0" y3="1.274841890853e1" z3="2.633545908944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276128719671e0" y3="1.342898416405e1" z3="-1.387510922373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287959936197e0" y3="1.488933684984e1" z3="-3.287828669441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496620298875e0" y3="1.560890696872e1" z3="5.360944898519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931324683938e0" y3="1.275648512766e1" z3="4.379095876546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708580094360e0" y3="1.346390509749e1" z3="3.567721862040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690813970980e0" y3="1.489697397407e1" z3="2.553650657373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920676110047e0" y3="1.560130559903e1" z3="2.658350437112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394242234600e0" y3="1.275936051468e1" z3="4.190660572770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166508937595e0" y3="1.346919442745e1" z3="4.407700586954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164292005352e0" y3="1.488302400192e1" z3="3.115293784755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382216057116e0" y3="1.555849211183e1" z3="1.420461026768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863686577231e0" y3="1.275130727279e1" z3="3.073991221932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616218820784e0" y3="1.347019256500e1" z3="3.311248238501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588906752320e0" y3="1.486454299176e1" z3="1.789445945101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.821526234311e0" y3="1.559443043382e1" z3="-1.624246172477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230376422912e1" y3="1.275729175117e1" z3="3.705264114261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107950268015e1" y3="1.344330810734e1" z3="2.951050425065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110340292874e1" y3="1.485737518936e1" z3="-6.502903811612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235058169988e1" y3="1.558508973647e1" z3="5.666928780407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473178718596e1" y3="1.277676866242e1" z3="2.319262754216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353705762988e1" y3="1.347731180967e1" z3="3.610267823562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353168844540e1" y3="1.490984345795e1" z3="2.392995352910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478009899211e1" y3="1.563049313142e1" z3="2.118566278942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724964853989e1" y3="1.276018087206e1" z3="-6.510410568305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595839677053e1" y3="1.350642677371e1" z3="-5.297729340772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599908129792e1" y3="1.493718546491e1" z3="2.058566620709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722442086532e1" y3="1.561122127576e1" z3="2.625941903926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968387642408e1" y3="1.277674861290e1" z3="2.850764595478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847484660337e1" y3="1.349051995727e1" z3="2.212171030828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846556115798e1" y3="1.488580854475e1" z3="2.555797875241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969272346228e1" y3="1.560139179503e1" z3="2.025917155511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.099567111891e-3" y3="1.707986916853e1" z3="-2.125688131126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232660394615e0" y3="1.775367438192e1" z3="1.718630237672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214646112160e0" y3="1.916314974246e1" z3="2.398324800822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.942548195598e-2" y3="1.986183836874e1" z3="1.915727881070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474256428364e0" y3="1.701606956131e1" z3="1.304796461859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264435108257e0" y3="1.775568755033e1" z3="6.214456758643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258769097665e0" y3="1.913760638416e1" z3="1.977441787974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494878672525e0" y3="1.985451367349e1" z3="2.452289104728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900752173235e0" y3="1.699776459107e1" z3="1.747151393265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701383950035e0" y3="1.771944476273e1" z3="2.280783230814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705697297603e0" y3="1.914252834869e1" z3="2.394701806025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934776645230e0" y3="1.985839378652e1" z3="1.862940344645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401672635664e0" y3="1.697893511926e1" z3="-2.189242515096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.115498053360e0" y3="1.772381966784e1" z3="-1.569740327453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149626275040e0" y3="1.915702963967e1" z3="8.337834035965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369266974366e0" y3="1.983752016740e1" z3="6.994794455886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851163833048e0" y3="1.704763667704e1" z3="7.696206298906e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638784568290e0" y3="1.773851453403e1" z3="5.893363930721e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621937862851e0" y3="1.913310582006e1" z3="5.663393275260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851243616988e0" y3="1.983255458347e1" z3="1.362592165054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230961155906e1" y3="1.699649034706e1" z3="-2.975008697648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106439968459e1" y3="1.772896787011e1" z3="-3.073618070082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108021861437e1" y3="1.912729762779e1" z3="1.047722866704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231599619081e1" y3="1.984460241779e1" z3="1.463502108715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480298555754e1" y3="1.702668410590e1" z3="1.384095034613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358964617931e1" y3="1.774806747105e1" z3="-2.203724884314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354582084916e1" y3="1.917925461634e1" z3="4.062186461130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476043739001e1" y3="1.986916984198e1" z3="3.892170110483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723047683719e1" y3="1.702702012443e1" z3="3.179915910444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601123908447e1" y3="1.773189774496e1" z3="2.292725441064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600960952074e1" y3="1.915024832088e1" z3="8.007988679539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721857438748e1" y3="1.983361949305e1" z3="5.592136247696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661227104e1" y3="1.703473808250e1" z3="2.378403728578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845303699908e1" y3="1.773954370005e1" z3="3.149267907893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845005506866e1" y3="1.915016292320e1" z3="2.275904653803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967480672432e1" y3="1.987379332066e1" z3="2.069956582178e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.106001722444e-1" y3="1.644229182201e1" z3="-1.537370709393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.690549757063e0" y3="1.731395270291e1" z3="-1.444166641525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301837858689e1" y3="1.736780046988e1" z3="-1.513340338989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422535562757e0" y3="1.401423395053e1" z3="-1.486429775525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046274873948e1" y3="1.514191755557e1" z3="-1.380126742404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658684798660e1" y3="1.313674764090e1" z3="-1.314094525354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.247358725858e0" y3="9.893431066119e0" z3="-1.377902097115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.908820237043e0" y3="8.947955394023e0" z3="-1.532699613197e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348991278671e1" y3="9.936109096425e0" z3="-1.426991839272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.140253451980e0" y3="8.791898944824e0" z3="-1.518130472122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046609073203e1" y3="8.787504305132e0" z3="-1.494727230364e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776602874872e1" y3="6.720749813941e0" z3="-1.338394344664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860606329943e0" y3="2.581131715337e0" z3="-1.445517447682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505165724158e0" y3="2.588017637260e0" z3="-1.407637749319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406355394062e1" y3="2.559322881680e0" z3="-1.352140082475e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303765209799e0" y3="1.478159119902e0" z3="-1.399605787523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.654426015622e0" y3="1.495439150362e0" z3="-1.384904966111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662094133340e1" y3="3.562780928313e-1" z3="-1.507022198652e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,-.0186,.0611;-1.1923,.6889,-.0034;-1.172,2.1352,-.2528;.028,2.8933,.0707;2.507,-.0091,.125;1.2691,.6902,-.1821;1.2756,2.1901,-.1117;2.5122,2.872,.2156;4.9424,.0037,.1295;3.7034,.7153,.0941;3.6818,2.1389,.1062;4.9033,2.8834,-.1049;7.3611,-.0274,.0258;6.1678,.6805,.007;6.1945,2.1271,-.2279;7.3949,2.8621,.123;9.871,-.0168,.1098;8.6247,.6736,-.1985;8.6331,2.1676,-.0372;9.8611,2.8427,.302;12.3032,-.0151,.255;11.061,.6929,.2251;11.0627,2.1349,.2838;12.2682,2.8576,.2688;14.7246,.0103,.0118;13.5219,.686,.147;13.4865,2.1348,-.0769;14.7547,2.8927,-.0901;17.2511,-.0132,-.2455;15.9485,.7472,-.2797;16.0003,2.1621,.0339;17.1911,2.8345,.141;19.698,.0168,.0905;18.4689,.7385,.0234;18.422,2.1105,.0706;19.6433,2.8695,-.1419;.013,4.257,.2547;-1.2336,4.9682,.2567;-1.2289,6.3935,.3108;.0004,7.1005,.3436;2.4949,4.283,.3642;1.254,4.989,.3669;1.24,6.3829,.387;2.4747,7.1199,.3327;4.9363,4.2931,.2515;3.7181,4.9918,.3832;3.7303,6.41,.3044;4.9335,7.079,.0828;7.3875,4.2396,.2638;6.1538,4.967,.2609;6.1699,6.3886,.1776;7.3934,7.0646,.0731;9.8442,4.2497,.4046;8.6177,4.9568,.3611;8.6125,6.3637,.248;9.8494,7.0597,.1852;12.285,4.2545,.3603;11.0645,4.965,.4351;11.0515,6.3832,.3495;12.2928,7.1124,.3108;14.7486,4.3067,.2431;13.5285,4.985,.3516;13.5265,6.3915,.4085;14.7516,7.0973,.3642;17.2133,4.2702,.1855;15.9762,4.9882,.2504;15.962,6.3876,.285;17.1637,7.1186,-.0688;19.6689,4.2833,.1793;18.4258,4.9481,.1713;18.4611,6.3727,-.1109;19.6871,7.1052,.1486;-.0256,8.4953,.2047;-1.2272,9.2161,.1943;-1.2257,10.6507,.1928;-.0137,11.3753,.0965;2.458,8.4899,.175;1.2164,9.1876,-.0624;1.2428,10.6673,-.1541;2.5057,11.3557,.1595;4.9165,8.4807,-.3286;3.6517,9.2257,-.2053;3.7078,10.6579,.1019;4.9325,11.3424,.2794;7.4306,8.4958,-.2176;6.1734,9.2653,-.326;6.1723,10.6577,.1327;7.3809,11.3294,.2932;9.8489,8.4776,-.1899;8.6399,9.2438,.0532;8.6288,10.6098,.2017;9.8699,11.3367,.2397;12.3163,8.4638,.0454;11.1174,9.223,-.277;11.0887,10.663,.0506;12.2852,11.3635,.1571;14.7825,8.4969,.1206;13.5486,9.1441,-.2152;13.5278,10.6987,-.2087;14.774,11.3767,.0596;17.2076,8.5485,.1532;15.9779,9.2279,.1048;15.9823,10.6585,.0561;17.2213,11.3242,.1571;19.6631,8.5092,.1763;18.4263,9.2192,.1962;18.4287,10.6428,.2568;19.6752,11.3536,.2676;.0027,12.7533,.0947;-1.2018,13.4909,.195;-1.221,14.8927,.0551;-.0098,15.6032,-.3592;2.5072,12.7484,.2634;1.2761,13.429,-.1388;1.288,14.8893,-.3288;2.4966,15.6089,.0536;4.9313,12.7565,.4379;3.7086,13.4639,.3568;3.6908,14.897,.2554;4.9207,15.6013,.2658;7.3942,12.7594,.4191;6.1665,13.4692,.4408;6.1643,14.883,.3115;7.3822,15.5585,.142;9.8637,12.7513,.3074;8.6162,13.4702,.3311;8.5889,14.8645,.1789;9.8215,15.5944,-.1624;12.3038,12.7573,.3705;11.0795,13.4433,.2951;11.1034,14.8574,-.065;12.3506,15.5851,.0567;14.7318,12.7768,.2319;13.5371,13.4773,.361;13.5317,14.9098,.2393;14.7801,15.6305,.2119;17.2496,12.7602,-.0651;15.9584,13.5064,-.053;15.9991,14.9372,.2059;17.2244,15.6112,.2626;19.6839,12.7767,.2851;18.4748,13.4905,.2212;18.4656,14.8858,.2556;19.6927,15.6014,.2026;.0011,17.0799,-.2126;-1.2327,17.7537,.1719;-1.2146,19.1631,.2398;.0194,19.8618,.1916;2.4743,17.0161,.1305;1.2644,17.7557,.0621;1.2588,19.1376,.1977;2.4949,19.8545,.2452;4.9008,16.9978,.1747;3.7014,17.7194,.2281;3.7057,19.1425,.2395;4.9348,19.8584,.1863;7.4017,16.9789,-.2189;6.1155,17.7238,-.157;6.1496,19.157,.0834;7.3693,19.8375,.0699;9.8512,17.0476,.0077;8.6388,17.7385,.0059;8.6219,19.1331,.0566;9.8512,19.8326,.1363;12.3096,16.9965,-.2975;11.0644,17.729,-.0307;11.0802,19.1273,.1048;12.316,19.8446,.1464;14.803,17.0267,.1384;13.5896,17.7481,-.2204;13.5458,19.1793,.0406;14.7604,19.8692,.0389;17.2305,17.027,.318;16.0112,17.7319,.2293;16.0096,19.1502,.0801;17.2186,19.8336,.0559;19.6866,17.0347,.2378;18.453,17.7395,.3149;18.4501,19.1502,.2276;19.6748,19.8738,.207;-.1106,16.4423,-1.5374;6.6905,17.314,-1.4442;13.0184,17.3678,-1.5133;1.4225,14.0142,-1.4864;10.4627,15.1419,-1.3801;16.5868,13.1367,-1.3141;1.2474,9.8934,-1.3779;6.9088,8.948,-1.5327;13.4899,9.9361,-1.427;4.1403,8.7919,-1.5181;10.4661,8.7875,-1.4947;17.766,6.7207,-1.3384;-1.8606,2.5811,-1.4455;5.5052,2.588,-1.4076;14.0636,2.5593,-1.3521;1.3038,1.4782,-1.3996;8.6544,1.4954,-1.3849;16.6209,.3563,-1.507;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.4131066</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.3018002</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9135303</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36015.4008285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35829.4267886</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.2643342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.1380417</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.9171078</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8493295</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.9697413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9624321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8660638</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.9050436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.9881584</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9340069</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.8728144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9446243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0331593</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.4874453</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5460204</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0492832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4992822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3291773</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3272223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3000126</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2870622</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3189827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2931462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3463600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277060</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2899410</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3461942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275580</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2862321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3304215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2851532</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3120483</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2788091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2965554</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2668994</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2762293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2632364</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2691660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284470</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.266073</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.595811371636e-1 -3.300544628768e-2 -1.555248775589e-2 2.283197817987e-1 9.174407040860e-2 -3.347891187883e-2 4.784891693938e-2 -6.782474481074e-2 -3.547120247046e-2 5.260676695122e-2 -1.118358751693e-1 -5.302577313340e-2 9.239070539653e-2 5.459694390022e-2 -4.626054115005e-2 -2.480724204095e-3 -1.734591336834e-1 6.020310958250e-2 -5.031926309800e-3 1.174160623810e-1 4.520302464403e-2 -9.676600056828e-2 -8.045959864435e-2 -2.540877939740e-2 -1.875983627493e-1 1.048177366514e-1 -4.662810608193e-2 -1.259092452005e-2 -8.499148683720e-2 4.233465618974e-2 3.963804590325e-2 3.209484275925e-2 1.004779711194e-2 -6.105145066203e-2 3.322216098925e-2 -2.177879564727e-2 5.045027557424e-2 1.822540119889e-2 -2.691952621991e-2 1.167894873521e-1 -3.321904852216e-2 -7.330443489223e-2 1.197421827442e-1 9.910641425829e-2 5.713819925234e-2 -2.987232531396e-1 2.374150492971e-1 -2.796237995653e-3 1.145804718168e-1 -1.990850397357e-1 
5.433157129848e-2 -5.874365566002e-2 2.232006516400e-1 1.135348690881e-1 1.329657978066e-1 -2.566964187473e-1 -4.066362465551e-1 6.313748194577e-2 2.242709712623e-1 3.975555424262e-2 -3.915437943335e-2 8.019558676430e-2 -1.150751310112e-1 4.780478801092e-2 1.274321541860e-2 -8.057360363606e-2 -4.313120367322e-2 -1.093227612638e-1 1.101941482436e-2 8.970294817038e-2 8.533300562707e-2 3.205524676054e-2 3.533051793932e-2 -1.479133916938e-1 8.467056565145e-3 -1.651913527047e-1 4.279912161771e-2 -6.371794717805e-2 -1.564303333469e-1 -5.871915201522e-2 2.775020876898e-2 2.210056810613e-1 5.450639453431e-2 6.388639628477e-2 -1.440779167640e-1 8.467749979817e-2 -7.410043100222e-2 2.410472129128e-1 -7.941980157772e-2 -1.244218415011e-1 -2.056916477327e-1 9.798983193452e-2 -5.778061613327e-2 9.834344935478e-2 -8.858521969816e-2 -3.916901219727e-2 -1.904455373170e-1 2.770671535930e-2 -1.155094192121e-2 -1.275252687816e-2 -1.065576935160e-1 -5.529106626999e-2 5.724440519478e-2 1.451157696967e-1 -5.806604434689e-2 
-7.090762923383e-2 -1.059495245755e-1 -3.664411035074e-2 6.843859002244e-2 4.315679441487e-3 3.367243538551e-2 -3.877096667317e-2 -3.186428363043e-2 6.203887052785e-2 1.035694869441e-1 1.413770300952e-1 9.128521108920e-3 -1.286270071419e-1 -6.311686930511e-2 2.651271938451e-2 -1.087871360547e-2 4.678936499553e-2 -3.214213764800e-2 -2.788114602263e-2 -1.320604325669e-1 3.526037888381e-2 8.555260241703e-2 1.976831705989e-1 6.423682539964e-2 4.022079568199e-2 3.757712624411e-2 -6.691835533886e-2 -4.007366506511e-2 1.773134001877e-3 -2.813822027079e-2 2.378224887834e-2 -1.452782202291e-1 8.747078051462e-3 2.212843923814e-2 1.612583940702e-1 6.113462532984e-2 5.707111711793e-3 -5.299173939758e-2 2.338833173830e-2 -3.394652603311e-2 -6.947995332653e-2 7.151150739664e-2 -1.967419747224e-2 4.141526642983e-3 5.623415849273e-2 1.337077766138e-2 1.690889482192e-1 -7.263952158916e-2 -3.065444192683e-2 -1.670478996838e-1 -2.401935839578e-2 -3.042262397410e-2 -1.257422879030e-2 1.133244267865e-1 -1.110873513315e-1 
1.325282247009e-2 -2.072358472576e-2 6.929757554385e-2 1.441945455924e-1 -6.394883273254e-2 -8.100830714186e-2 -1.663757045452e-2 -1.090788146028e-1 2.716397241736e-2 -9.856108302522e-3 6.942811702333e-2 1.534114058620e-1 -2.454714516067e-3 1.101375755652e-1 -4.752206822379e-3 1.296278627148e-1 3.482077025865e-3 9.293983527794e-2 -1.074402538453e-1 8.731703471726e-2 -1.493331816274e-1 -9.693757190400e-2 2.930664946259e-2 7.899026401647e-2 -1.115634825671e-1 5.921641087773e-2 -1.932151552603e-1 1.421917418015e-1 1.358386231097e-2 2.511604520350e-1 2.474604931151e-2 -9.081358729467e-2 4.566096542065e-2 -1.315076741221e-2 -1.804051752622e-2 4.255149249202e-2 2.777711965037e-2 4.195438409773e-2 -3.554094602806e-2 1.059031077629e-1 -3.354638692202e-2 -1.668477915644e-2 -5.684196042009e-2 -1.084890531517e-1 -4.552935314013e-2 -4.127463285946e-2 -9.262056329562e-3 8.681812430566e-2 -7.752620576717e-2 -1.271168510617e-3 -4.064792745888e-2 5.257712101980e-3 3.816934037807e-2 2.265620897505e-2 8.776362086957e-2 
1.150456875379e-1 -3.173273669066e-2 -1.140898277669e-1 7.776367698850e-2 1.358640474786e-2 8.359054536075e-2 1.911146306862e-2 -7.817194696781e-2 -9.984137406136e-2 9.900818623698e-3 7.006975176156e-2 -4.988193431855e-4 5.119370694815e-2 -8.902918728764e-2 -2.369022492422e-1 -2.371189515991e-2 9.699248272834e-2 -1.782934860965e-2 -7.387349565414e-2 9.016324616886e-3 -6.839639021273e-4 5.062705881873e-2 8.917069948080e-2 4.192737024518e-2 -7.187064601310e-2 -5.125644517109e-2 -6.908734128549e-3 -2.453166326311e-2 7.400577792167e-2 1.045241782087e-1 2.542966692275e-2 -7.157775422034e-2 1.470846355425e-1 8.391104565563e-2 1.881629271946e-2 -9.717100590974e-2 -7.088074211848e-2 -1.196989074874e-1 8.179691175989e-2 -3.761879882271e-2 -2.307687164534e-2 -1.256216363161e-1 -5.677634774999e-2 -1.776445992214e-1 1.124884218006e-1 -2.833349858574e-2 3.046213565250e-2 1.633119954145e-1 -2.112258080979e-2 -2.495844492524e-1 -1.346096789879e-1 1.008972650545e-1 2.039694166230e-2 -1.772342834666e-1 7.119251156362e-2 
5.522307674894e-2 1.198594432971e-1 -2.688301514056e-2 -1.260854453967e-1 -6.799920438698e-2 -7.884112602001e-2 -5.937775932701e-2 -1.613479403333e-2 2.671578947957e-2 1.401287533288e-1 1.785436633553e-1 1.270342299330e-1 -8.694682579966e-2 -7.295527813089e-2 -5.016355673407e-2 2.369439599986e-1 -7.397710590539e-2 -6.342718467513e-2 -1.220404390615e-2 4.512611906497e-4 -3.442636482241e-2 1.325434885083e-1 5.331718812288e-2 3.903171283449e-3 1.522112249375e-2 1.094371067844e-1 5.630878783685e-2 -1.606636799667e-1 9.027491871938e-2 3.990653601601e-2 7.519435435417e-2 3.278772521583e-2 -4.855929269739e-2 -1.917422478516e-2 1.920875661374e-1 4.266825342725e-2 2.689555572273e-2 -1.329611774371e-1 9.315560115950e-2 -2.540982973136e-2 1.536105956464e-1 -7.370439719351e-2 2.780584159280e-2 -1.466084564236e-1 8.433020110135e-2 -1.290516620411e-1 1.411996755525e-1 6.990979419460e-2 2.206777767950e-1 -7.680477636770e-2 2.454028944850e-4 -1.376896404275e-1 2.109318472598e-2 -5.923090359516e-3 -6.636652386230e-2 
-9.945573938964e-3 -5.625730589569e-3 -1.199255337758e-2 -5.029635494664e-2 -2.047394547433e-2 1.585264850081e-1 -8.352579456465e-2 -5.976419573096e-2 -4.690926734567e-2 4.158691704393e-2 1.613096988186e-2 -3.904720801644e-2 7.317148413925e-2 -1.326428484200e-1 1.187587960908e-2 2.938687570433e-2 -1.481975141062e-1 -5.169731866253e-2 -1.557062228159e-1 -8.718677643024e-2 4.739241356581e-2 2.073347067510e-1 3.281858338798e-2 6.680074350369e-2 -9.166636761399e-3 -6.586617833424e-2 -2.473225329337e-1 4.757290211242e-2 -3.194418988932e-2 6.415500000521e-2 2.593395349422e-2 5.790669389881e-2 1.393443960078e-2 -3.851983416337e-2 1.346595720234e-2 -5.273023337501e-2 -1.679385216819e-1 -5.061240460371e-2 -8.718463900112e-5 1.451923555606e-2 -3.926978179638e-2 -1.696156346822e-1 -3.113821201049e-2 5.177646190809e-2 -2.393775184034e-2 3.562394042409e-2 7.068216702022e-2 -5.801496391730e-2 -1.212433579210e-1 1.787255848095e-2 -8.292949571196e-2 -1.816964610293e-1 3.337454133490e-2 2.081904802636e-1 7.746519378702e-2 
-1.567373668238e-2 -1.086296439723e-1 -1.497408855914e-1 -6.910576593464e-2 -1.798498729054e-1 2.392628210521e-2 -4.854686497290e-2 3.266523424689e-4 7.046408883968e-2 1.167071153359e-2 8.003156241937e-2 -2.024739576990e-1 7.889710823646e-3 -1.448668228719e-1 -1.223597877483e-1 4.283017041694e-3 -4.830123968896e-3 -8.456928769221e-2 -8.571072182550e-2 7.658330153767e-2 1.573239693731e-2 -2.449429280759e-1 -5.916391877902e-2 2.147585047779e-3 -5.806140633818e-2 9.029135107160e-2 9.503835797733e-2 1.456524436934e-1 6.740045144678e-3 -2.396482161582e-2 -7.836158780341e-2 1.050596000593e-1 9.111149870534e-2 7.807059534450e-2 8.214341494138e-2 2.597303276619e-2 1.573090061512e-1 -3.037397193675e-2 -3.213514834011e-2 7.564304787240e-2 -4.801358064659e-2 3.462853965203e-3 -1.895218803030e-2 9.583899609492e-2 -9.016184392456e-3 -4.680510012781e-2 -4.753984524447e-2 2.305209059054e-1 -4.250619529162e-2 -9.165263883817e-2 -1.227731108860e-1 -6.499024273290e-2 3.455965513348e-2 2.495741113313e-2 4.438754057117e-2 
1.319705915584e-1 1.853552187466e-2 1.157456366008e-4 -1.099801861816e-1 -2.396573869071e-2 3.411705993133e-2 8.302182588619e-2 4.257384433623e-2 -1.446316411587e-2 -1.185413055130e-2 -1.062760724257e-1 2.617109802033e-2 1.286003414182e-2 1.025696456394e-1 -1.525251754035e-2 -5.209228492112e-3 -8.044748840600e-2 -8.489227822345e-2 -3.792392819040e-2 -2.652599294394e-2 -4.752092026631e-2 8.537645718545e-2 3.781172785291e-3 -2.716041671374e-2 -5.137175043927e-2 -2.882841730060e-2 1.145922335869e-1 1.210307571894e-1 1.030901536936e-1 2.729520268631e-2 6.478575004118e-2 -4.165895564978e-2 -1.145600847287e-2 4.822652720255e-2 5.832135127597e-2 7.570654007292e-2 -7.962500681330e-3 -1.181102632732e-2 4.720034411296e-2 5.491927869184e-2 9.686496546085e-2 2.146725563366e-2 -3.884757970112e-2 3.259593073196e-2 4.571981640982e-2 4.541194011806e-4 -6.757698597251e-2 -7.337114043974e-2 -1.520841802846e-1 -7.402866419505e-2 -2.513138749260e-2 1.510628053810e-2 -1.007143608561e-1 5.280408316398e-3 1.333081903157e-1 
1.372618176671e-1 -2.601284516981e-2 -1.150821705916e-1 -1.128126529207e-2 1.206813786927e-1 5.747248515162e-2 -6.417431505400e-2 1.273058182860e-2 -4.341095387884e-2 -2.273363483029e-2 -2.413704252944e-2 -1.030581547517e-1 1.474676806421e-1 7.837115980503e-3 -1.098796127518e-1 -4.972105331046e-2 -1.625007232559e-4 6.878968093663e-2 8.864649452141e-2 1.922262290612e-2 1.102085710234e-1 -1.138168312831e-1 -1.325603242260e-2 -2.319822896494e-2 7.794817861183e-2 7.757936083928e-2 8.028486052111e-2 -1.425415481324e-1 -3.496605788287e-2 -1.926355052943e-1 1.530757452774e-1 -1.097755757536e-1 3.419998999659e-2 1.600808711947e-1 3.238564543535e-2 8.161683900258e-2 -2.024448517835e-1 9.565256735360e-2 -9.728632928960e-2 1.185822927329e-1 2.477654394059e-2 2.704504080989e-1 5.734208164543e-2 2.643051024704e-2 -1.585384745145e-1 9.098209414014e-2 1.498617656361e-2 7.035549174438e-2 -1.159752490860e-1 3.963220743705e-2 -1.121536679592e-2 -6.815689807268e-2 1.173919721531e-1 1.268065175584e-1 3.767714783650e-3 
7.572960953876e-2 -1.156314819060e-1 -4.441300900226e-2 2.451582119080e-2 -6.737602647269e-2 8.589571024245e-2 1.192015965439e-1 3.687214916436e-2 -2.790520036491e-1 -4.892407374942e-2 7.264451461371e-2 1.125097450581e-1 -1.930729940989e-3 2.037452107062e-2 -5.510687371280e-2 -9.856126541536e-3 -8.157859595786e-2 -7.477230130155e-2 -1.040820183474e-4 1.860621875489e-1 -1.499719893089e-3 1.349882314367e-3 7.722441020347e-2 8.991172158407e-2 4.094855899427e-2 -1.580916775237e-1 6.866188409696e-2 -1.762595591341e-2 7.168908852637e-2 -2.220946988163e-2 -5.209522538647e-3 3.360625819767e-2 -3.500522492318e-2 -4.385236309693e-2 8.227531446479e-3 1.983881192975e-5 -5.767214518999e-2 -3.697145035360e-2 -2.288418312734e-2 -3.768861849521e-2 -2.738418509201e-2 -4.166446719680e-2 1.635684426817e-2 1.850856744921e-1 7.539460555528e-2 1.645118079107e-1 -5.513345501026e-2 -7.587257694988e-2 6.400027981757e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.372969010746e-2 5.575119469538e-2 -7.370899042961e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.066362465551e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.239939467410e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.066362465551e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017922998916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949780663503e-1 5.090758577948e-1 4.617566244154e-1 7.609448582835e-1 4.555364320402e-1 5.039185358126e-1 1.794631157135e-1 4.886386201848e-1 4.915423224160e-2 3.310233455917e-2 4.812512021491e-3 3.059785436671e-2 4.594395513160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018194354449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978659617715e-1 5.066376311191e-1 4.651177521629e-1 7.597118561103e-1 4.552812541795e-1 4.763086507907e-1 1.830695600378e-1 5.120269583505e-1 4.584726841966e-2 2.670658391321e-2 5.061294828028e-3 3.537765019223e-2 4.918193257388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989877697534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874968706248e-1 5.871715241897e-1 3.904156456855e-1 5.891191445765e-1 3.933215008304e-1 5.406238868393e-1 2.999746294141e-1 5.129009975428e-1 5.073926601567e-2 6.297513210013e-2 5.900660759468e-2 5.964364784742e-2 5.648884427319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034455898096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126251237763e-1 5.002079419962e-1 4.622158288846e-1 7.663377307158e-1 4.857667411309e-1 5.038782748783e-1 1.833349873681e-1 4.605024356780e-1 4.917024826044e-2 3.030919356068e-2 9.426152835437e-3 2.553998707452e-2 4.514125193710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014653447322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946194106323e-1 5.095398234024e-1 4.517603309084e-1 7.627291833804e-1 4.634255196302e-1 5.057229165323e-1 1.820841997279e-1 4.842037224262e-1 4.778912161527e-2 3.199976266713e-2 5.369824095153e-3 2.865655704630e-2 4.675307525797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993112214576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943447751425e-1 5.839614353903e-1 3.943269202128e-1 5.890117112049e-1 3.984329130051e-1 5.003350066846e-1 2.938069178555e-1 5.539205964604e-1 5.671937190326e-2 5.736730689303e-2 5.983508436328e-2 6.185508012943e-2 4.919509533088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978517229310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945176327623e-1 5.861423485703e-1 3.959175132042e-1 5.787232056024e-1 3.858552199733e-1 5.072706601185e-1 2.866570893150e-1 5.626039901943e-1 5.301430085249e-2 5.024491839788e-2 6.482322486698e-2 6.355094318003e-2 4.919618227208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019311432111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890309945607e-1 5.114540274069e-1 4.561772631121e-1 7.644364497395e-1 4.647021970004e-1 4.999457214404e-1 1.863836717150e-1 4.832714155449e-1 4.769958055195e-2 3.288709664258e-2 6.073534287849e-3 3.000820587495e-2 4.724127423361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989418473718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754787368903e-1 5.201714440277e-1 4.492399811273e-1 7.543001078121e-1 4.353120516293e-1 5.035667828428e-1 1.779203833794e-1 5.101984780324e-1 4.780644169999e-2 3.207510247008e-2 2.618148874505e-3 3.388673460576e-2 4.684408032671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996239737031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755989923329e-1 5.208940615796e-1 4.416522639940e-1 7.504742653462e-1 4.508537104189e-1 5.053340227601e-1 1.800080821607e-1 5.037838618247e-1 4.657101997830e-2 3.506754050522e-2 3.176519764828e-3 3.431536385052e-2 4.851003251494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007541328698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924015368241e-1 5.116753637102e-1 4.298465606297e-1 7.453889228826e-1 4.730290405751e-1 5.155805311236e-1 1.881175656393e-1 4.858266668147e-1 4.645822112933e-2 3.491989638616e-2 6.374054255782e-3 2.874908907978e-2 4.917387964785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973608285982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920299243134e-1 5.857909294927e-1 3.956535810641e-1 5.741299007887e-1 3.836342539656e-1 5.470041056347e-1 2.921767149059e-1 5.254662237110e-1 4.945500970218e-2 5.805154392405e-2 6.689305288844e-2 5.195957638728e-2 5.136346920397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021080245959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965770622945e-1 5.082015860851e-1 4.594650177039e-1 7.672258594381e-1 4.536504867334e-1 5.044014271203e-1 1.780079703603e-1 4.915934871227e-1 4.870665266134e-2 3.285387968661e-2 3.903026467678e-3 2.957764954128e-2 4.691614074378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020009062115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962617360148e-1 5.076594397165e-1 4.623055020579e-1 7.555606050975e-1 4.590338785078e-1 4.804737993411e-1 1.847046966819e-1 5.112809667208e-1 4.545885023236e-2 2.717453044016e-2 4.864625876098e-3 3.599586872835e-2 4.923456269983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992275675778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894716947610e-1 5.850290395403e-1 3.871712408674e-1 5.890215926903e-1 3.944229761654e-1 5.422521898187e-1 3.035106318971e-1 5.107529309712e-1 5.099664102259e-2 6.307478154878e-2 5.949635948743e-2 5.991807204625e-2 5.715752496197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038143330374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087082911881e-1 5.026612391642e-1 4.622599825918e-1 7.692030317315e-1 4.820891698259e-1 5.015175445930e-1 1.858784710975e-1 4.644950506430e-1 4.860432335999e-2 3.091190076529e-2 9.454332431623e-3 2.587866609811e-2 4.648132688353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014144759241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956095557639e-1 5.091634151024e-1 4.568690964467e-1 7.594125801040e-1 4.598711025525e-1 5.035343188211e-1 1.816372706476e-1 4.866473352319e-1 4.747866468533e-2 3.290051432901e-2 5.337040440746e-3 2.867525744100e-2 4.700860767489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993665960284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887608619949e-1 5.878317840014e-1 3.893100638348e-1 5.935454701927e-1 3.959536172356e-1 5.006476651288e-1 2.954655824392e-1 5.532537998527e-1 5.825593636311e-2 6.021739599627e-2 5.813785653933e-2 6.194653729015e-2 5.033938941517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.965508445123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902209362824e-1 5.903655843856e-1 4.020612337376e-1 5.646877640833e-1 3.835750572402e-1 5.095160765115e-1 2.831756184618e-1 5.686177282091e-1 5.090921845230e-2 4.546125744271e-2 6.632486228088e-2 6.195440668079e-2 4.863870135464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011548241437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864952331862e-1 5.124097586008e-1 4.567620470235e-1 7.578921197763e-1 4.519104132026e-1 5.027321232836e-1 1.894983901049e-1 4.913348491835e-1 4.814878814272e-2 3.134152572176e-2 6.353051001720e-3 2.982330453185e-2 4.684663767801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997924081534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789093924976e-1 5.187058491899e-1 4.526746222218e-1 7.632258063451e-1 4.448568553565e-1 5.023753685752e-1 1.723021203510e-1 5.014767942820e-1 4.807648374569e-2 3.219225020561e-2 1.959552800871e-3 3.450518960668e-2 4.666379635658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999516360703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825268350004e-1 5.164117463407e-1 4.458048436795e-1 7.593619097952e-1 4.511981518706e-1 4.986748915979e-1 1.761865507418e-1 5.045962647572e-1 4.562974044616e-2 3.320442294111e-2 2.675230997068e-3 3.459914498677e-2 4.864662754816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993659675640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752692145130e-1 5.204906401416e-1 4.358946242703e-1 7.479217479511e-1 4.481899665049e-1 5.081282842902e-1 1.804203618872e-1 5.097506521171e-1 4.574628180614e-2 3.390544578758e-2 2.413026987285e-3 3.591614589597e-2 4.961328348768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014657410907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935936848735e-1 5.093786651021e-1 4.433466493672e-1 7.616863105790e-1 4.732283955410e-1 5.108603758446e-1 1.829735453762e-1 4.790268779503e-1 4.742711258287e-2 3.246650315618e-2 6.131181319561e-3 2.744947400029e-2 4.708863521392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013062727526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964763378315e-1 5.084868977015e-1 4.465075397990e-1 7.464815120875e-1 4.671914482693e-1 5.053557418524e-1 1.892974477429e-1 4.898949262017e-1 4.734993242680e-2 3.437673510504e-2 6.052575066185e-3 2.782735595646e-2 4.776427748561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024375923994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970334332895e-1 5.066973868485e-1 4.706833408812e-1 7.717365690571e-1 4.548857972381e-1 4.737033905448e-1 1.788233505050e-1 5.087646696154e-1 4.622742000797e-2 2.627502775509e-2 4.896901185599e-3 3.548271034976e-2 4.916592671567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986086594172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911426171460e-1 5.880142976960e-1 3.877174677724e-1 5.739491870835e-1 4.095481790321e-1 5.454200994360e-1 2.929515227742e-1 5.154569505011e-1 4.863543422342e-2 6.184897138128e-2 6.371132255766e-2 5.425546131769e-2 5.343508325070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977550016568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865548418593e-1 5.911673088565e-1 3.897479005840e-1 5.836295485754e-1 3.798861736108e-1 5.493720569257e-1 2.849062845700e-1 5.303069865958e-1 5.110628841153e-2 5.769043146586e-2 5.984768032120e-2 6.061232139242e-2 5.272219339947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977957362456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940546625035e-1 5.834814858296e-1 3.856590667335e-1 5.867768724775e-1 3.993096696069e-1 5.458642040037e-1 2.913648750816e-1 5.133505616577e-1 4.957380302690e-2 5.949166917258e-2 6.341640562275e-2 5.290369574949e-2 5.271039099031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987368436898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917126376835e-1 5.841430823706e-1 3.977210880442e-1 5.804111072041e-1 3.924919770268e-1 5.376258033672e-1 3.026476359641e-1 5.145664273583e-1 5.149452581285e-2 6.200389058923e-2 6.179873561450e-2 5.731987553015e-2 5.343165033243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036025195049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115769848274e-1 5.013983871959e-1 4.697645646355e-1 7.735209245085e-1 4.700538862992e-1 4.747452282211e-1 1.762930123522e-1 4.981105736458e-1 4.680980247218e-2 2.673643126363e-2 7.886174562984e-3 3.050055100024e-2 4.862867406466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998648407401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733796518058e-1 5.194408193577e-1 4.430954993955e-1 7.510230726204e-1 4.471615784671e-1 5.011423179522e-1 1.852209034331e-1 5.084605849631e-1 4.680862085583e-2 3.487764626441e-2 2.181204977997e-3 3.752013672631e-2 4.833637058134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995537835080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756083158903e-1 5.190564960332e-1 4.485767492584e-1 7.517492002279e-1 4.347297819920e-1 5.033871734175e-1 1.814498766989e-1 5.138441622424e-1 4.752563558529e-2 3.385879424849e-2 2.664019434863e-3 3.571155662684e-2 4.737607342351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013214763452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893333132599e-1 5.122139305760e-1 4.423819388781e-1 7.510610136375e-1 4.713623499195e-1 5.159660272089e-1 1.883616425077e-1 4.781103720952e-1 4.971504530505e-2 3.520839878794e-2 5.832400344792e-3 2.800610539755e-2 4.566222553374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010549819768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913720487176e-1 5.111076642878e-1 4.451278434656e-1 7.574961643742e-1 4.663071556142e-1 5.144942060174e-1 1.836739810345e-1 4.782237031836e-1 4.997972340600e-2 3.403742988973e-2 5.425021951234e-3 2.794115464054e-2 4.536372318571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973728044969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910332285424e-1 5.882601364887e-1 3.845033885964e-1 5.748007088854e-1 3.881794508100e-1 5.523695880091e-1 2.895033721388e-1 5.271596740468e-1 5.027751618301e-2 5.891860170342e-2 6.618157346405e-2 5.163722756966e-2 5.090357853087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997441322101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794701754559e-1 5.168528786211e-1 4.553240606587e-1 7.522292103401e-1 4.443271993068e-1 5.020782696436e-1 1.840396339435e-1 4.973015615692e-1 4.883669899260e-2 3.619273076144e-2 3.284498570295e-3 3.234201063138e-2 4.516239360645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997827422173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770995126409e-1 5.181281989384e-1 4.432644741840e-1 7.611829324914e-1 4.462499227495e-1 5.029455891047e-1 1.774013429101e-1 5.070742532579e-1 4.703069367863e-2 3.318855373048e-2 2.530589328843e-3 3.426608605038e-2 4.746527310764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999105766940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766305367546e-1 5.192461297890e-1 4.414757120499e-1 7.564326363779e-1 4.517908105917e-1 5.073148981518e-1 1.772113084438e-1 5.033655427203e-1 4.681295828797e-2 3.513889167905e-2 2.250675243931e-3 3.357799451583e-2 4.785767233456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996202486468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809141363443e-1 5.171604256594e-1 4.511342330361e-1 7.609168308863e-1 4.397819976633e-1 5.019674967397e-1 1.738204529286e-1 5.062205357672e-1 4.776729861787e-2 3.521588134325e-2 2.087002799799e-3 3.273844811421e-2 4.647774656842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001705873179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825563671320e-1 5.152147837133e-1 4.488979720417e-1 7.695171429769e-1 4.480925773587e-1 4.969919289855e-1 1.712441041960e-1 5.042544868447e-1 4.637501201433e-2 3.544734615589e-2 2.043167513571e-3 3.335383151588e-2 4.771715273006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997706188069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839670178657e-1 5.152281135589e-1 4.484337635484e-1 7.650332729821e-1 4.486478892596e-1 5.085522839553e-1 1.677528967188e-1 4.959804831957e-1 4.856795669769e-2 3.591501162087e-2 1.933473836023e-3 3.239414318050e-2 4.529988164949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000475820427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834315581789e-1 5.151061441900e-1 4.446704744663e-1 7.677702474428e-1 4.507594880702e-1 5.105093129847e-1 1.689190202085e-1 4.953348219078e-1 4.892529848934e-2 3.605730612667e-2 1.646776920869e-3 3.194207228700e-2 4.540329915361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991593835956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785715022699e-1 5.176559852798e-1 4.496637830755e-1 7.499430799044e-1 4.461736941192e-1 5.048408250897e-1 1.841715674445e-1 4.953708117809e-1 4.902460003811e-2 3.584204554258e-2 2.870558304232e-3 3.174566980918e-2 4.571971329767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013746143266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919567860379e-1 5.102230076246e-1 4.763070972378e-1 7.534946200510e-1 4.411461952918e-1 4.675333384097e-1 1.898078051850e-1 5.216936233878e-1 4.574211453795e-2 2.526223838863e-2 6.534028926488e-3 3.546411137256e-2 4.858117681504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999226086051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766155449085e-1 5.188187331638e-1 4.446919583899e-1 7.605333611633e-1 4.464657131655e-1 5.042704633324e-1 1.757807362073e-1 5.056835546247e-1 4.748292134233e-2 3.356826491227e-2 1.921995740963e-3 3.595512030244e-2 4.743771879759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993397313730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805452641773e-1 5.181204696812e-1 4.488214753416e-1 7.462371691303e-1 4.461857208614e-1 5.000298704458e-1 1.829787856903e-1 5.066477428577e-1 4.707363875446e-2 3.257909191709e-2 3.921652592200e-3 3.307631370160e-2 4.718011857861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015582077942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006664705447e-1 5.045024641548e-1 4.915336702318e-1 7.451341032460e-1 4.470850534894e-1 4.544170093300e-1 1.964829987000e-1 5.146678685594e-1 4.531557075673e-2 2.501615309422e-2 8.570604956344e-3 3.477818678055e-2 4.741192409856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993933230612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762231457448e-1 5.190032246534e-1 4.441442785027e-1 7.474719512799e-1 4.401509520244e-1 5.093545885334e-1 1.860264646407e-1 5.046310340533e-1 4.870007822816e-2 3.647297716274e-2 2.864541689775e-3 3.287420162212e-2 4.601579247665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992446661555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760504494404e-1 5.210220019771e-1 4.411927138162e-1 7.491842892458e-1 4.441889822269e-1 5.056091288463e-1 1.791612418233e-1 5.114256731024e-1 4.760891704575e-2 3.259580288902e-2 2.527408072445e-3 3.393165670230e-2 4.794839636747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997971263758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764435097897e-1 5.195219513464e-1 4.505419217228e-1 7.517298336810e-1 4.414874352242e-1 5.002250649499e-1 1.786801181718e-1 5.110419130406e-1 4.714110671341e-2 3.229678586938e-2 2.676778528976e-3 3.849164289453e-2 4.769320182512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025955682359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056567785215e-1 5.000305275786e-1 4.779799488653e-1 7.777542699462e-1 4.548808241333e-1 4.648935053562e-1 1.767438271303e-1 5.061884459892e-1 4.573556933837e-2 2.661219355743e-2 6.334884563637e-3 3.521403651057e-2 4.793087086874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997049882574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769415755043e-1 5.190571424606e-1 4.405725360054e-1 7.561109653326e-1 4.439654502325e-1 5.088240147135e-1 1.788350792323e-1 5.086317351571e-1 4.722756139415e-2 3.468599169304e-2 1.818460205381e-3 3.276120729225e-2 4.761816335086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995937904935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805657210152e-1 5.169652200402e-1 4.436199055621e-1 7.614104519138e-1 4.452278131797e-1 5.059976986164e-1 1.750307032553e-1 5.044556936182e-1 4.776837748596e-2 3.356397453289e-2 2.246814815293e-3 3.226353470140e-2 4.682199619874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002965661381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831962460985e-1 5.154446380537e-1 4.528929616969e-1 7.540758406010e-1 4.460824085659e-1 5.011871558231e-1 1.765995889886e-1 5.050917929284e-1 4.818879891403e-2 3.339104294590e-2 2.891046477059e-3 3.724357820466e-2 4.668056208308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023950155928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045453856509e-1 5.030136026688e-1 4.848982956155e-1 7.609224495965e-1 4.555748325774e-1 4.599514932407e-1 1.850376694016e-1 5.093130860858e-1 4.519908013920e-2 2.534113104590e-2 7.194305869076e-3 3.500905772686e-2 4.794976630952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996507032924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788846447993e-1 5.180195212277e-1 4.476271426096e-1 7.539432312389e-1 4.452315438084e-1 5.068761367566e-1 1.780797305812e-1 5.026408354526e-1 4.839610923257e-2 3.517561510573e-2 2.809826121486e-3 3.249944436242e-2 4.632325162760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993130403903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784953258892e-1 5.187339326529e-1 4.418850112224e-1 7.575430283463e-1 4.435344155735e-1 5.067215526131e-1 1.735913514154e-1 5.099708880174e-1 4.698459141333e-2 3.314886843028e-2 1.907419631955e-3 3.268005435759e-2 4.793396433976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993728359533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756031960227e-1 5.202161365794e-1 4.443550467472e-1 7.515181746292e-1 4.436150723917e-1 5.033523966370e-1 1.805253477144e-1 5.094152934565e-1 4.765277948386e-2 3.309850055079e-2 3.110212114658e-3 3.397866655228e-2 4.728753665341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994852526994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771240327672e-1 5.177688364582e-1 4.542593214933e-1 7.489055600698e-1 4.451758075003e-1 4.980724738915e-1 1.878656999153e-1 4.988647279488e-1 4.843401490397e-2 3.568669753165e-2 4.342300055026e-3 3.295242852455e-2 4.540062593449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010189395077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903005479343e-1 5.108367143471e-1 4.698876835309e-1 7.600337239674e-1 4.406005400461e-1 4.709535013031e-1 1.847379630116e-1 5.215481911694e-1 4.593371329791e-2 2.590184389051e-2 5.966198346241e-3 3.490051217306e-2 4.858826205974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997068646533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767485696906e-1 5.190023445801e-1 4.442294848333e-1 7.523498082424e-1 4.475610429464e-1 5.088997604988e-1 1.789730436994e-1 5.036462542049e-1 4.804383387082e-2 3.437002469718e-2 2.689286904899e-3 3.407685223641e-2 4.647834012724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996893593491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777431899756e-1 5.188972273965e-1 4.428435670178e-1 7.629451071728e-1 4.473393600808e-1 5.097468323850e-1 1.723515600080e-1 5.019136497377e-1 4.854221743801e-2 3.416702626965e-2 1.861961962250e-3 3.205556016485e-2 4.648633388175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001408580680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756603076906e-1 5.198750507362e-1 4.536813997554e-1 7.584736906385e-1 4.465943422964e-1 4.925188214344e-1 1.812843153082e-1 5.060065677315e-1 4.611019294814e-2 3.536852492384e-2 3.211978254829e-3 3.446309193722e-2 4.816029702432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002271412330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818117242099e-1 5.159459647125e-1 4.461578643907e-1 7.603933237294e-1 4.507199203376e-1 4.987063688745e-1 1.761466550290e-1 5.053844498472e-1 4.647398055776e-2 3.379795597000e-2 2.567528968624e-3 3.623522864207e-2 4.793044706103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994872218842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740927784447e-1 5.205028935638e-1 4.417234911730e-1 7.480055315903e-1 4.378310335078e-1 5.114174053958e-1 1.830413593598e-1 5.097312595072e-1 4.861315936975e-2 3.439355147595e-2 2.453608853367e-3 3.626702524614e-2 4.679912135466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016004533938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940172582497e-1 5.101317921188e-1 4.417755532488e-1 7.583114037781e-1 4.770946959312e-1 5.109190231944e-1 1.856180433436e-1 4.764664062219e-1 4.792983230360e-2 3.418624596190e-2 6.004418832716e-3 2.662802402059e-2 4.692183673281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981015444837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888155510841e-1 5.886448697137e-1 3.795629890506e-1 5.756072891133e-1 3.989161115784e-1 5.539586452752e-1 2.955875514060e-1 5.184407060292e-1 5.009316540564e-2 6.184774329326e-2 6.490575625332e-2 5.198136237662e-2 5.265370425713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016245596939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882087614026e-1 5.125243527039e-1 4.726374235633e-1 7.602111913344e-1 4.447303125209e-1 4.728436814339e-1 1.841638159373e-1 5.161391107884e-1 4.602371310215e-2 2.540143134098e-2 5.771856077382e-3 3.889308098895e-2 4.869686574478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015720369590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903539498733e-1 5.126241607874e-1 4.749509290056e-1 7.601871443611e-1 4.336296988082e-1 4.728557755319e-1 1.786774930236e-1 5.269131556335e-1 4.650768235900e-2 2.597744637433e-2 4.770884675144e-3 3.915742486083e-2 4.911462429601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981705735242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874348000512e-1 5.875882425567e-1 3.891852721320e-1 5.865519750609e-1 3.796046825424e-1 5.477296346801e-1 2.950823570971e-1 5.254851977377e-1 5.198157224332e-2 5.935708687555e-2 6.059665604549e-2 5.698640132177e-2 5.412185689824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013788562270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950244047227e-1 5.081031390015e-1 4.392343378909e-1 7.587876058566e-1 4.681260283512e-1 5.125304851624e-1 1.866539719673e-1 4.843571286195e-1 4.742738100887e-2 3.350551539747e-2 5.498404689487e-3 2.740206106751e-2 4.713809853420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010700873047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894930290295e-1 5.101640705595e-1 4.557635415747e-1 7.603903426892e-1 4.424469127457e-1 5.058850786622e-1 1.849088509180e-1 4.988668183765e-1 4.911371548613e-2 3.197322108996e-2 5.769076954625e-3 2.957500984742e-2 4.635120511402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996078144748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749155691132e-1 5.206304966575e-1 4.370378882094e-1 7.533149206871e-1 4.521365576579e-1 5.078769578024e-1 1.770604037957e-1 5.077045637927e-1 4.629582524620e-2 3.385492641843e-2 2.287414443599e-3 3.407412412037e-2 4.888849680328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995213655135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757844204423e-1 5.192825376307e-1 4.360735627514e-1 7.565494137652e-1 4.539120922524e-1 5.082969066317e-1 1.765430708370e-1 5.045801640177e-1 4.598673894180e-2 3.397120712458e-2 2.628105322090e-3 3.302642251965e-2 4.857901289865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016307741410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973152823823e-1 5.086967263415e-1 4.625386722744e-1 7.546761226647e-1 4.487220272658e-1 5.107379516790e-1 1.816258805605e-1 4.885533019080e-1 5.022349386884e-2 3.452117079057e-2 4.688429440599e-3 2.827997900498e-2 4.572870322922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037854106637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083862994579e-1 5.060121888446e-1 4.700058226965e-1 7.642091605046e-1 4.964946442106e-1 4.982950773955e-1 1.793103564769e-1 4.538601049017e-1 4.908776152690e-2 3.003589491020e-2 1.135834263854e-2 2.489699157114e-2 4.590146150232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974661068324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893927276460e-1 5.905634669962e-1 3.900088578542e-1 5.691062325428e-1 3.956863526524e-1 5.210303595685e-1 2.832440259597e-1 5.584783307937e-1 5.287509504251e-2 5.015411207476e-2 6.330348932308e-2 6.191442083867e-2 4.890359703114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997094745888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952491993272e-1 5.858715468932e-1 3.953101844577e-1 5.850714206416e-1 3.983429167605e-1 5.087907650792e-1 2.953801256916e-1 5.470785663506e-1 5.711628995070e-2 5.902259974568e-2 5.904958323756e-2 6.230117995740e-2 4.851036779511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024113340368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020262427545e-1 5.070521499135e-1 4.661197639412e-1 7.518353447354e-1 4.597232220325e-1 5.017652325189e-1 1.840702624556e-1 4.865810506514e-1 4.956752709663e-2 3.323765188835e-2 5.328418751492e-3 2.988981155402e-2 4.691666207489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988669540309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999808772707e-1 5.809221454212e-1 4.004274999259e-1 5.984153920803e-1 3.825179591663e-1 5.356192575747e-1 2.925728245953e-1 5.199093969745e-1 5.236164170594e-2 5.628940898415e-2 5.650826008709e-2 5.883883877835e-2 5.430603774476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977985782376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862770768048e-1 5.894359241793e-1 3.894103502891e-1 5.483240823352e-1 4.107847254750e-1 5.427205080654e-1 3.085419541293e-1 5.166731113661e-1 4.686657631676e-2 6.358903308765e-2 6.931474391225e-2 5.241481220074e-2 5.363288421401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022240252297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044346313532e-1 5.027488967692e-1 4.719597967378e-1 7.608864799314e-1 4.560624418057e-1 4.718303392377e-1 1.853997694916e-1 5.063603747979e-1 4.605608859831e-2 2.602516671297e-2 6.578873002934e-3 3.537593289054e-2 4.852146096745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993370150330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808130487575e-1 5.166463497627e-1 4.590340589939e-1 7.534315581830e-1 4.418435914666e-1 4.910301060263e-1 1.807344389878e-1 5.052616645675e-1 4.749518288751e-2 3.058466117331e-2 4.027902526277e-3 3.613972474907e-2 4.632786224903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977879602070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881374219525e-1 5.905977864261e-1 3.824089446370e-1 5.681373211205e-1 4.159207521820e-1 5.488188697965e-1 2.880621268096e-1 5.173902329334e-1 4.714237388490e-2 6.157172031721e-2 6.516977872045e-2 5.026148580121e-2 5.426078748874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996202622830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032938315563e-1 5.791667828074e-1 4.041004982653e-1 5.909269186505e-1 3.966603640349e-1 5.315117642143e-1 2.963314171443e-1 5.130744268456e-1 5.138480679733e-2 5.735493748494e-2 6.001669177779e-2 5.853110357556e-2 5.384907967572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019367772349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009671589453e-1 5.041388071403e-1 4.981416233662e-1 7.495514507264e-1 4.506834018099e-1 4.471921803668e-1 1.950095731763e-1 5.130204151003e-1 4.497806657854e-2 2.394785770698e-2 8.640654377987e-3 3.572404582924e-2 4.737253722480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995927373605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846836852599e-1 5.161971645454e-1 4.502743454591e-1 7.548980017906e-1 4.530298442447e-1 4.947677058621e-1 1.774755211244e-1 5.017975461730e-1 4.675272746190e-2 3.179282801849e-2 3.458374310831e-3 3.361238460714e-2 4.718724474712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973889626813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842009418666e-1 5.909806932967e-1 3.972191433729e-1 5.620965711311e-1 3.928613655873e-1 5.422343533356e-1 2.974997850457e-1 5.281977130379e-1 4.832271089114e-2 5.829243634554e-2 6.579332186941e-2 5.366864110757e-2 5.252194992511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027044443281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044420241980e-1 5.073213945170e-1 4.382121046335e-1 7.610052183739e-1 5.057713548473e-1 5.159116863191e-1 1.808014843724e-1 4.532133442722e-1 4.863150895685e-2 3.129008608409e-2 1.069784873692e-2 2.373783190990e-2 4.600855605983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993932661651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787843707161e-1 5.169798259076e-1 4.560513839905e-1 7.452529334168e-1 4.381635920184e-1 5.037599142973e-1 1.883429906790e-1 5.002137049939e-1 4.942750401487e-2 3.529776799589e-2 3.730513326598e-3 3.263221073410e-2 4.529594956014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990668545132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781627583776e-1 5.193695035039e-1 4.463698198820e-1 7.527598065967e-1 4.473219837887e-1 5.034259530886e-1 1.770025381795e-1 5.026200410557e-1 4.764981351148e-2 3.326291628755e-2 3.100583900680e-3 3.299662998126e-2 4.662619697859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035320793368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133665867953e-1 5.003502401907e-1 4.626071310784e-1 7.529565593316e-1 4.824076243675e-1 5.003610331616e-1 1.948101017461e-1 4.679223408674e-1 4.853815721961e-2 2.851578810221e-2 1.153407967876e-2 2.653807485918e-2 4.541307596975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986531331397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.814615851691e-1 5.895549610838e-1 3.931467616253e-1 5.751947846609e-1 3.916601154898e-1 5.367497765366e-1 3.077668872859e-1 5.200169111630e-1 5.010111201613e-2 6.301623401201e-2 6.191786884948e-2 5.939719229394e-2 5.654714121075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022741233970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044048557483e-1 5.035928188726e-1 4.773974152722e-1 7.527264847195e-1 4.583908771199e-1 4.651701174551e-1 1.905760820591e-1 5.079660776126e-1 4.553993994578e-2 2.561861936807e-2 7.015708962104e-3 3.570452697461e-2 4.863770986042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018314377784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974856942014e-1 5.062929138876e-1 4.668089497737e-1 7.517532647746e-1 4.536560379760e-1 4.909547591236e-1 1.961622894138e-1 4.929024017592e-1 4.784531968249e-2 3.013556378301e-2 7.393829541353e-3 3.118971670781e-2 4.573363715977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012063487556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923628385291e-1 5.087930323956e-1 4.602972924990e-1 7.545321027276e-1 4.445433174204e-1 4.942696271451e-1 1.953813825289e-1 4.981133758201e-1 4.814011800436e-2 3.076627874195e-2 7.125446135976e-3 3.149936352236e-2 4.623931208511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992261416942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947440332641e-1 5.812419765543e-1 3.905888292855e-1 5.906018623440e-1 3.998640153764e-1 4.836354510440e-1 2.978337384953e-1 5.656498135523e-1 5.470824531719e-2 5.245012684458e-2 6.325107592583e-2 6.532745819964e-2 5.236479073858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994791474008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.064166856467e-1 5.769682499242e-1 4.039994666895e-1 5.915813764307e-1 4.060447355294e-1 4.728016255638e-1 2.980006502553e-1 5.542720867438e-1 5.443082254310e-2 5.089981147978e-2 6.432261947009e-2 6.461123776273e-2 5.044210596890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007371426880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926932247425e-1 5.098864651181e-1 4.573311882916e-1 7.518287492540e-1 4.407930110215e-1 4.971201913437e-1 1.947026169356e-1 4.983581661110e-1 4.886481654787e-2 3.193970129074e-2 6.521127158002e-3 3.113254061191e-2 4.619962845323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017763228288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872563088533e-1 5.129109868144e-1 4.646450674446e-1 7.636115959060e-1 4.429621055628e-1 4.821346314189e-1 1.816757502630e-1 5.199482669378e-1 4.666192033710e-2 2.629070058675e-2 4.661000453812e-3 3.595145897638e-2 4.905343473355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997556038270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762401956143e-1 5.201104172014e-1 4.332630636032e-1 7.561562021086e-1 4.460248709216e-1 5.098676474242e-1 1.790352708663e-1 5.092799971545e-1 4.704930333409e-2 3.397788588422e-2 2.429796864948e-3 3.556800737846e-2 4.855337991453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996053502010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761775899093e-1 5.204912907070e-1 4.457134180438e-1 7.496800489241e-1 4.454593836083e-1 5.003598560985e-1 1.821639310607e-1 5.083154107465e-1 4.679173080179e-2 3.399585962883e-2 3.535721489376e-3 3.486555332020e-2 4.850370767183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016454484579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923826534779e-1 5.106370004952e-1 4.678184346997e-1 7.599489519898e-1 4.420207298156e-1 4.788727306260e-1 1.817475094272e-1 5.208717882082e-1 4.613357405726e-2 2.634281625338e-2 4.881843840713e-3 3.574217317721e-2 4.905427851071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995380365414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727892450601e-1 5.218334578944e-1 4.458624366676e-1 7.517490221733e-1 4.401286251328e-1 5.096897729588e-1 1.787275211466e-1 5.091826549121e-1 4.835370957186e-2 3.421134106072e-2 2.262534367972e-3 3.363333866481e-2 4.695670580298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992210735345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752237589967e-1 5.202039336237e-1 4.474968067334e-1 7.511502700226e-1 4.333796257015e-1 5.026955919178e-1 1.790160268430e-1 5.177798036877e-1 4.760668727297e-2 3.306142981538e-2 2.410683129141e-3 3.465747998292e-2 4.752863761815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996602499853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780709458207e-1 5.179777931866e-1 4.476950181794e-1 7.622548724283e-1 4.412025488156e-1 5.026121151724e-1 1.738672850163e-1 5.085384926793e-1 4.716622649872e-2 3.296418777990e-2 1.810788411817e-3 3.501190736380e-2 4.743031850037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998467744708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812251398094e-1 5.170972453848e-1 4.462255729512e-1 7.633281793575e-1 4.444432429346e-1 5.053390309080e-1 1.713554692265e-1 5.064120218453e-1 4.698215915406e-2 3.269877764927e-2 1.741562284029e-3 3.407718333066e-2 4.754215987336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020765876193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957615189166e-1 5.082788080660e-1 4.674590142625e-1 7.637345165031e-1 4.472719609257e-1 5.026040651467e-1 1.789115838630e-1 4.918326991677e-1 5.016176291296e-2 3.489127775031e-2 4.890567747021e-3 2.886641603613e-2 4.610168489563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993402582813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757376846702e-1 5.192207238771e-1 4.373852518660e-1 7.542192525166e-1 4.526080673225e-1 5.104401851183e-1 1.807626364647e-1 4.982800976208e-1 4.732580014196e-2 3.534227960567e-2 2.954454787884e-3 3.187785525386e-2 4.724829356747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016539108023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974030596489e-1 5.068631751127e-1 4.567371518518e-1 7.450079078833e-1 4.794970010132e-1 5.046809535886e-1 1.947934343797e-1 4.697899362314e-1 4.733894088447e-2 3.226564370722e-2 7.891289657852e-3 2.823450570874e-2 4.603610835502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997295586330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.050006920401e-1 5.774177537516e-1 4.015777811844e-1 6.006806124956e-1 3.976605001644e-1 5.045953090914e-1 2.929933373851e-1 5.373834701353e-1 5.820286679745e-2 6.124163700388e-2 5.595504231023e-2 5.570807482256e-2 4.887850914789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019919677699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908786537100e-1 5.137964804769e-1 4.750324638843e-1 7.568337161553e-1 4.728476788689e-1 4.897449972919e-1 1.846733895051e-1 4.741115722515e-1 4.821244744652e-2 3.335317778205e-2 7.394223475684e-3 2.677821386885e-2 4.626266298208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975586588596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913043762195e-1 5.902941562685e-1 4.197943581576e-1 5.529861685348e-1 3.883874839445e-1 5.042986458859e-1 2.948248606486e-1 5.556797780007e-1 5.116624564698e-2 4.653417529196e-2 6.949066161154e-2 6.452988294326e-2 4.629579544170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991254310704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977234808993e-1 5.817912440909e-1 3.900490729353e-1 6.026851788093e-1 3.929422306458e-1 5.135338447932e-1 2.908747150971e-1 5.417021764076e-1 5.941631145091e-2 6.365308144405e-2 5.304026723321e-2 5.401704729302e-2 4.982565960445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016667268642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978779326765e-1 5.061332576074e-1 4.547559369692e-1 7.507848176319e-1 4.806549956647e-1 5.064080337675e-1 1.917346890296e-1 4.671123035272e-1 4.742050621366e-2 3.305700965241e-2 7.669537186106e-3 2.743787471923e-2 4.562037399657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994152984840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821747852171e-1 5.169050448028e-1 4.521825142072e-1 7.607695186008e-1 4.427417608404e-1 4.986449734881e-1 1.728232384973e-1 5.070974773820e-1 4.731171276356e-2 3.163686938151e-2 2.317599355174e-3 3.239753952156e-2 4.714995078230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991232727494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771268889374e-1 5.191965146983e-1 4.386893267373e-1 7.476577707574e-1 4.494220727548e-1 5.067972441819e-1 1.833802142286e-1 5.048481147942e-1 4.603470265199e-2 3.273466582881e-2 2.969718050066e-3 3.353352205029e-2 4.884197182261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995289657891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810591628567e-1 5.178864736277e-1 4.406420119212e-1 7.491328120960e-1 4.556593505456e-1 5.048579812676e-1 1.809336430854e-1 5.010895860620e-1 4.562817409064e-2 3.311292922097e-2 3.802037411100e-3 3.305870204540e-2 4.842679366096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994169906968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781445728956e-1 5.185228327283e-1 4.494044344915e-1 7.553497453567e-1 4.377889434535e-1 5.070693306438e-1 1.764882890738e-1 5.066487595064e-1 4.823856877069e-2 3.344418641002e-2 2.660732164474e-3 3.354840889045e-2 4.686110258240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995494748614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844118402865e-1 5.155848464314e-1 4.486433666999e-1 7.637905416620e-1 4.515700424837e-1 4.973512752952e-1 1.702109391880e-1 5.030731816965e-1 4.624558962458e-2 3.226673166984e-2 2.147893018976e-3 3.234273505937e-2 4.785576549816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995450852560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821509960786e-1 5.171141325580e-1 4.473462418173e-1 7.597319563198e-1 4.480260455396e-1 5.045625495239e-1 1.725790841750e-1 5.031968578357e-1 4.724154316518e-2 3.198058779039e-2 1.961330405499e-3 3.235706866164e-2 4.720245868946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994837299311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807548968965e-1 5.168399494213e-1 4.503918169743e-1 7.540016266513e-1 4.469257922644e-1 5.009248762700e-1 1.803407903179e-1 5.015699232163e-1 4.753156638090e-2 3.205600997589e-2 3.412143975390e-3 3.359318356641e-2 4.649472339997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018250642589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987879009338e-1 5.065440508005e-1 4.770029589950e-1 7.482606459820e-1 4.473645600980e-1 4.685682979035e-1 1.910989984391e-1 5.175628749195e-1 4.569048259266e-2 2.521004798113e-2 6.709638309626e-3 3.682517950369e-2 4.862500613059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997016851084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780175067826e-1 5.188604412159e-1 4.435181747035e-1 7.567987230641e-1 4.480002280065e-1 5.061554465912e-1 1.775982524744e-1 5.036309064457e-1 4.783046194756e-2 3.335269160028e-2 2.472337602912e-3 3.384307093244e-2 4.693860971706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994910332486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799609171177e-1 5.174870025849e-1 4.506922758769e-1 7.551768831516e-1 4.405227734099e-1 5.026714293919e-1 1.785999477128e-1 5.055361588971e-1 4.799636020180e-2 3.361842671288e-2 2.966861669560e-3 3.309915074695e-2 4.658214501211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019223499557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988994863799e-1 5.068033479006e-1 4.527465745903e-1 7.574938085362e-1 4.771249492519e-1 5.002665244057e-1 1.858348027806e-1 4.784269254615e-1 4.733586089820e-2 3.255579802410e-2 5.963679964248e-3 2.886384323118e-2 4.690789813210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994068791927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939546136088e-1 5.865933151301e-1 3.849155294926e-1 5.918066862602e-1 4.017710358162e-1 5.444877137348e-1 2.906651431963e-1 5.142830960351e-1 5.039388636689e-2 6.277461269383e-2 5.835213831475e-2 5.842264695271e-2 5.564837432445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996393591896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734008408121e-1 5.212627228502e-1 4.532417183263e-1 7.584354997414e-1 4.421514783271e-1 4.950794994449e-1 1.799791476701e-1 5.063734360876e-1 4.741054734906e-2 3.394299553833e-2 2.417846980560e-3 3.537610298552e-2 4.732175578284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007140652302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898669386459e-1 5.124795933228e-1 4.699205155182e-1 7.533660845650e-1 4.452185338931e-1 4.700262257100e-1 1.853605701581e-1 5.193467104579e-1 4.562860455860e-2 2.532526313008e-2 6.280088924004e-3 3.537476218294e-2 4.894676123546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972003108054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965635672719e-1 5.866527081724e-1 4.032522847070e-1 5.731875121651e-1 3.868098800919e-1 5.404262022344e-1 2.811996488583e-1 5.286975209051e-1 4.926600252329e-2 5.554101078619e-2 6.343509504572e-2 5.575478189970e-2 5.121689339255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037192969752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167759356848e-1 4.969242978466e-1 4.765740305834e-1 7.699195900206e-1 4.701402498145e-1 4.679246504849e-1 1.831880799901e-1 4.952051632904e-1 4.652708963707e-2 2.650516882732e-2 9.705221054051e-3 2.979022152951e-2 4.801327098834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023177683537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937620860456e-1 5.103332261319e-1 4.517737258211e-1 7.662922253197e-1 4.752146170570e-1 4.976182166055e-1 1.780231322058e-1 4.844334954137e-1 4.680707968223e-2 3.672335242980e-2 5.877026041160e-3 2.828737058160e-2 4.803213020192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007217689136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791596702065e-1 5.156127500892e-1 4.493907358409e-1 7.749643396184e-1 4.563677409691e-1 4.956927568907e-1 1.737420938155e-1 4.964672230129e-1 4.624785428529e-2 3.405359918897e-2 2.040810015637e-3 3.573683202280e-2 4.774128318035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999892235374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779878900573e-1 5.172281692549e-1 4.468679360119e-1 7.510677728091e-1 4.509356723327e-1 4.980124692676e-1 1.852001563661e-1 5.043127645664e-1 4.671210569664e-2 3.473690738415e-2 3.228118261053e-3 3.607690814849e-2 4.752536521728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993269820218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751327158084e-1 5.208852879247e-1 4.435595950931e-1 7.488207180375e-1 4.402590164400e-1 5.121029921075e-1 1.805997455470e-1 5.051391706422e-1 4.908578441895e-2 3.380630506450e-2 2.409713461098e-3 3.499379180068e-2 4.647498387204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981770898058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915592155747e-1 5.861648749801e-1 3.877220182421e-1 5.881324988668e-1 3.897238855038e-1 5.479326871607e-1 2.875297385997e-1 5.225998169874e-1 5.048006117535e-2 5.967461723547e-2 6.044434550787e-2 5.632310586992e-2 5.348403235353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984346635395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907905611140e-1 5.867662582082e-1 3.858870959063e-1 5.811124708752e-1 3.943438003889e-1 5.478301718367e-1 2.921341126180e-1 5.224851726216e-1 5.023321909388e-2 6.089636333930e-2 6.313452494239e-2 5.549895573835e-2 5.323392871255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010705548140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926032481127e-1 5.110466907021e-1 4.629825139728e-1 7.602790480343e-1 4.398486958001e-1 4.778576431222e-1 1.808387858980e-1 5.238660842805e-1 4.651514472328e-2 2.593152601900e-2 4.888893633123e-3 3.509085113289e-2 4.895642270879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997054288041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788086923860e-1 5.178477760449e-1 4.483032073265e-1 7.557809967119e-1 4.452066440859e-1 5.044600783520e-1 1.773136676745e-1 5.052847947584e-1 4.769052955095e-2 3.311174514211e-2 2.470344449764e-3 3.399694261177e-2 4.677886894585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997222675197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803820692504e-1 5.177880234274e-1 4.429100933948e-1 7.589139378519e-1 4.443306190680e-1 5.071928467925e-1 1.747244911817e-1 5.074467910206e-1 4.720933898649e-2 3.312453930490e-2 1.847833055744e-3 3.344644572035e-2 4.790564614272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013760726633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903097582503e-1 5.106093901015e-1 4.419178819704e-1 7.587327551902e-1 4.701312822507e-1 5.136273326160e-1 1.835989540441e-1 4.833141547878e-1 4.793028418858e-2 3.355825978068e-2 5.065972520601e-3 2.778805826351e-2 4.717664266885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994611016153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776676439131e-1 5.192953164821e-1 4.463463629456e-1 7.550306580533e-1 4.423909613748e-1 5.109724948715e-1 1.757222254924e-1 5.026750819147e-1 4.876680825095e-2 3.407366347471e-2 2.330487261824e-3 3.306472617108e-2 4.627458594661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994025745212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795375658163e-1 5.185687142620e-1 4.392670971693e-1 7.518964371545e-1 4.511618049279e-1 5.062219814862e-1 1.789821746135e-1 5.045576288409e-1 4.590991640120e-2 3.338011002015e-2 3.052758966131e-3 3.272281582389e-2 4.876673972979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978617337270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928600641647e-1 5.851921703314e-1 4.226515741530e-1 5.592696519952e-1 3.924313201872e-1 4.968113645804e-1 2.963113938090e-1 5.551325722685e-1 5.164394919194e-2 4.708641169861e-2 6.899814838309e-2 6.338301504786e-2 4.684570145908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016866436487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948924595301e-1 5.098386439784e-1 4.616352527975e-1 7.527517543468e-1 4.664967646460e-1 5.004782838544e-1 1.872476160034e-1 4.820231337657e-1 4.740447158056e-2 3.223727414548e-2 7.026653048945e-3 2.822692788357e-2 4.660720090578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997910143064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761525949784e-1 5.195732402923e-1 4.431378550358e-1 7.590786967962e-1 4.437999283932e-1 5.073995736621e-1 1.753760378706e-1 5.090943561579e-1 4.753332116336e-2 3.468218025840e-2 1.671246443020e-3 3.272049207131e-2 4.769061994166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001799251005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803888311662e-1 5.162066512480e-1 4.474092620854e-1 7.649428329892e-1 4.435502933852e-1 5.051637200958e-1 1.756569135012e-1 5.037624351424e-1 4.818273226484e-2 3.536374053759e-2 2.058724630956e-3 3.277938792459e-2 4.633372603360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995727347403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776465877280e-1 5.182626087970e-1 4.381386338141e-1 7.559688329882e-1 4.498070569262e-1 5.112713796849e-1 1.782311376503e-1 5.006217167795e-1 4.745946884761e-2 3.577128433679e-2 2.636569809158e-3 3.270316102107e-2 4.720890902058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019428072683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984809963052e-1 5.056683323778e-1 4.662962577142e-1 7.682569693846e-1 4.518062946504e-1 5.000652473694e-1 1.791020585118e-1 4.866712048558e-1 4.926229591883e-2 3.309056644882e-2 5.879649992918e-3 2.930895523660e-2 4.553924391649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002649091031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825923474512e-1 5.162109036986e-1 4.510648326897e-1 7.623089886560e-1 4.435260007408e-1 5.066316428126e-1 1.729507729382e-1 5.013455558737e-1 4.924388115651e-2 3.644752577696e-2 2.000190633465e-3 3.282196302579e-2 4.550448557728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999534287049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760678289763e-1 5.194410057682e-1 4.452985004997e-1 7.606513648927e-1 4.511597036050e-1 5.032226478016e-1 1.734772310599e-1 5.050005686166e-1 4.709149201455e-2 3.599419043152e-2 1.814180552749e-3 3.259495318407e-2 4.772061964593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014718059857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915530386834e-1 5.106141513191e-1 4.418448751280e-1 7.516997078745e-1 4.756907901546e-1 5.125638215562e-1 1.873086699840e-1 4.810183553219e-1 4.772395683277e-2 3.380279287071e-2 6.169781068329e-3 2.758351876810e-2 4.714460029490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998409961436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790087715465e-1 5.177114520387e-1 4.392717947171e-1 7.583752222964e-1 4.443454998810e-1 5.090292270724e-1 1.765126172681e-1 5.095629239015e-1 4.686762198991e-2 3.368810206782e-2 1.852224501904e-3 3.384290868852e-2 4.834159546660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996540594037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796129965320e-1 5.175252076978e-1 4.407623435746e-1 7.608497759837e-1 4.442201124714e-1 5.074689697578e-1 1.738139499405e-1 5.088419178691e-1 4.717256802975e-2 3.358403219961e-2 1.726836916725e-3 3.323068562834e-2 4.773119743530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998593649733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793291888467e-1 5.176369821906e-1 4.428881938265e-1 7.588628193619e-1 4.440686386087e-1 5.075018703888e-1 1.767457287287e-1 5.076857436152e-1 4.774486715624e-2 3.271684455944e-2 2.026925556737e-3 3.423409011876e-2 4.715175677496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988972060449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931046426685e-1 5.841344946279e-1 4.061919738842e-1 5.888554864700e-1 3.918406015575e-1 5.331345585532e-1 2.931322571227e-1 5.173673731577e-1 5.081898489368e-2 5.890402713975e-2 5.905755612358e-2 5.899682939256e-2 5.343327485806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976360796198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876903488547e-1 5.878716730898e-1 3.839750353353e-1 5.747531083646e-1 3.985744052315e-1 5.510202858374e-1 2.915544022773e-1 5.221612993919e-1 4.849179073414e-2 6.102114910676e-2 6.466139488654e-2 5.182927717482e-2 5.275662591367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016833338903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943026013181e-1 5.084593382531e-1 4.638644233936e-1 7.639338598875e-1 4.479526646462e-1 4.798551665911e-1 1.805443515707e-1 5.166794112716e-1 4.670021935850e-2 2.649767603386e-2 4.900220911315e-3 3.428394518007e-2 4.885946048765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994806400194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751961422897e-1 5.197369737670e-1 4.491613655661e-1 7.525126055782e-1 4.360254076307e-1 5.032068673495e-1 1.791807827123e-1 5.126208804179e-1 4.792096228424e-2 3.517652720491e-2 2.228678206885e-3 3.471001192040e-2 4.712919526562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022803935304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974440827093e-1 5.079908049828e-1 4.612331276799e-1 7.635276751315e-1 4.529061553901e-1 4.831952078878e-1 1.769036438871e-1 5.151817807674e-1 4.640073134376e-2 2.687345211021e-2 3.404250939894e-3 3.734652804115e-2 5.039649443342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016306751558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980915018565e-1 5.075997499766e-1 4.437639536755e-1 7.621820380914e-1 4.690239478615e-1 5.111187317596e-1 1.784901409535e-1 4.833868633582e-1 4.881613785963e-2 3.370669612398e-2 4.071167010827e-3 2.906679602385e-2 4.698902700663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997864161966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763733902499e-1 5.189813497523e-1 4.504139890565e-1 7.585429392546e-1 4.381893433782e-1 5.062275131771e-1 1.783819043430e-1 5.064041026587e-1 4.845116754012e-2 3.408211841396e-2 2.350630726690e-3 3.323810982397e-2 4.622760359094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998740838603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797562340173e-1 5.173769249525e-1 4.438111856927e-1 7.649462079809e-1 4.480217173781e-1 5.033578219915e-1 1.714615537109e-1 5.064360068787e-1 4.690238135861e-2 3.431506881186e-2 1.894282607982e-3 3.258196914034e-2 4.787948408169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988348737020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859977079900e-1 5.862384857247e-1 4.073797884267e-1 5.808367530608e-1 3.877780479791e-1 5.316491766229e-1 3.028455263299e-1 5.196247222433e-1 5.142651341875e-2 6.046258169646e-2 6.037899494463e-2 5.989896200665e-2 5.383147657592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014579428837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975785340618e-1 5.077568505516e-1 4.540100957179e-1 7.524711357330e-1 4.684815361086e-1 5.014665145097e-1 1.847861973978e-1 4.852612424858e-1 4.764371692002e-2 3.296160376503e-2 5.464175237641e-3 2.938487610555e-2 4.731295024212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991434184248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762092691397e-1 5.201519507516e-1 4.446148960500e-1 7.523761060773e-1 4.410470922918e-1 5.073907929793e-1 1.790804084391e-1 5.072079959004e-1 4.805243888979e-2 3.307308277001e-2 2.705684944173e-3 3.276461234782e-2 4.675985366717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992774931879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759598548398e-1 5.191591192664e-1 4.517228039435e-1 7.508151647253e-1 4.353771711714e-1 5.010886775923e-1 1.822777169569e-1 5.130970181497e-1 4.784587169736e-2 3.218453233532e-2 2.974974730392e-3 3.359230840104e-2 4.667971806944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016635118176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962394489731e-1 5.084662793929e-1 4.435244817336e-1 7.530479717149e-1 4.754414684370e-1 5.097074755259e-1 1.872278709770e-1 4.814147416945e-1 4.740086569422e-2 3.362737219228e-2 6.470586579821e-3 2.695998385457e-2 4.710657140624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976028981474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856707115569e-1 5.889146206812e-1 3.814193575383e-1 5.703629381941e-1 4.041229988086e-1 5.506214675393e-1 2.959993862318e-1 5.192490973494e-1 4.865375418499e-2 6.106217428430e-2 6.611772926287e-2 5.197383001878e-2 5.186091582355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015544493127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923172833139e-1 5.102387551528e-1 4.684802961300e-1 7.571433009700e-1 4.441840424753e-1 4.782055299241e-1 1.823296086157e-1 5.203441452219e-1 4.651541108176e-2 2.608451852221e-2 5.264691179739e-3 3.563477406636e-2 4.880213647311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996679828052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791791544963e-1 5.185142259812e-1 4.432156741819e-1 7.570539918164e-1 4.424245681893e-1 5.068194915829e-1 1.774855637611e-1 5.058930063377e-1 4.810161261982e-2 3.350838755800e-2 2.404268002389e-3 3.492658550061e-2 4.715329802413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995614457641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745186647723e-1 5.203344748863e-1 4.417195981949e-1 7.566525337737e-1 4.444512670772e-1 5.109969955258e-1 1.757982647639e-1 5.087034250041e-1 4.776311155497e-2 3.254479204089e-2 1.854610640288e-3 3.285573656527e-2 4.742098284093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998283761653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770861522211e-1 5.185150083308e-1 4.448171377090e-1 7.552154588788e-1 4.435433846217e-1 5.045286061481e-1 1.804904872851e-1 5.096751849377e-1 4.681334603211e-2 3.296125287150e-2 2.571979208402e-3 3.395628451636e-2 4.810947889238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999830633942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813293701470e-1 5.163482165786e-1 4.532656644709e-1 7.577685320956e-1 4.424869832787e-1 4.974456286517e-1 1.778264170801e-1 5.079510892276e-1 4.735266556571e-2 3.292935380639e-2 3.047413886467e-3 3.493143395678e-2 4.714786519610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017854321063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972709400368e-1 5.072571109223e-1 4.728208515769e-1 7.556075784559e-1 4.490511516715e-1 4.721848848713e-1 1.842584495237e-1 5.173909109782e-1 4.586448735846e-2 2.601273023231e-2 5.900409793018e-3 3.566663495357e-2 4.856818068940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994389582441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775622195307e-1 5.195421113428e-1 4.383796093341e-1 7.499999967415e-1 4.478374895753e-1 5.073071039947e-1 1.795465995094e-1 5.086143324031e-1 4.635937748658e-2 3.327036721391e-2 2.743825438529e-3 3.418453003361e-2 4.904201983655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994670465239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783767871910e-1 5.186300030044e-1 4.457547875836e-1 7.589049516550e-1 4.426117095897e-1 5.074818399536e-1 1.728336160501e-1 5.079550361123e-1 4.779198940708e-2 3.241848967392e-2 1.897938427001e-3 3.301759187708e-2 4.699572471380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998511779282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818566228747e-1 5.160391285265e-1 4.503835251146e-1 7.596214392922e-1 4.469453232834e-1 5.022647146233e-1 1.759364456668e-1 5.019923598042e-1 4.775730463870e-2 3.236322223398e-2 2.672239641534e-3 3.423343749901e-2 4.644601608258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997378175659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808751215753e-1 5.172040457171e-1 4.412941830985e-1 7.612819057563e-1 4.448747142443e-1 5.077240077977e-1 1.733955256488e-1 5.080945276458e-1 4.742676758230e-2 3.264121787749e-2 2.150420809064e-3 3.292978226492e-2 4.748595564180e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993797590361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208820743008e0 4.044367592789e-1 1.168449685651e0 1.137896270024e0 1.875174155589e0 1.449108013597e-1 7.567235556199e-2 -6.922486506349e-2 5.039566324625e-3 1.694076069291e-2 1.258990537716e-2 9.594530424096e-3 3.496922132073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987631493755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204006834690e0 4.065918476298e-1 1.697324142384e0 1.131837475671e0 1.345692707405e0 -1.382159128050e-2 7.477815354341e-2 9.376807898913e-2 3.906659248013e-3 1.129342572268e-2 1.270899650913e-2 1.494569848503e-2 4.599064758462e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978940549540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194409310941e0 4.124715562601e-1 1.693188828190e0 1.125684131022e0 1.343031895627e0 -1.035534468570e-2 7.680916539484e-2 9.609494419450e-2 3.843218261269e-3 1.148854761962e-2 1.274472261033e-2 1.507506323259e-2 4.454510871766e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003969576777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225855103872e0 3.946585693630e-1 1.183044160796e0 1.142354885321e0 1.874414929236e0 1.339172871927e-1 7.390164364879e-2 -7.135289236240e-2 5.205941779266e-3 1.679193932924e-2 1.216770181079e-2 9.503426719599e-3 3.506880069951e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998463608096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231660034598e0 3.915453994716e-1 1.695376582861e0 1.135722127541e0 1.353063098745e0 -1.561989620828e-2 7.446908403160e-2 8.546066844097e-2 3.973289074457e-3 1.100778925044e-2 1.243942496152e-2 1.461051613472e-2 4.755489194135e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988359844423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207765246573e0 4.041288498026e-1 1.700249375128e0 1.125913079410e0 1.342204226371e0 -1.255486087515e-2 7.636971952153e-2 9.633834681406e-2 4.185818443828e-3 1.116335556420e-2 1.292841526110e-2 1.485997186216e-2 4.808300546198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995047825142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228221090948e0 3.943317857825e-1 1.174028910261e0 1.136249375749e0 1.869110276051e0 1.386246381784e-1 7.502005078109e-2 -6.737589691538e-2 4.917206068398e-3 1.666372834676e-2 1.248146909926e-2 9.160487398751e-3 3.614703393304e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994376535980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222891090216e0 3.985772513900e-1 1.653354749959e0 1.126302670851e0 1.398679565049e0 -3.885889223153e-3 7.549729449213e-2 7.502253693435e-2 3.768368329248e-3 1.149862114969e-2 1.236825794640e-2 1.543449637278e-2 4.867522512780e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952550725480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.163364997698e0 4.297310393725e-1 1.128746641202e0 1.112566580228e0 1.835896629006e0 1.870034648962e-1 8.735200127859e-2 -4.373907893782e-2 5.397763464433e-3 1.739966710840e-2 1.501633320654e-2 9.574459571146e-3 4.240227386762e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985143259877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207470290810e0 4.062244671263e-1 1.666534645980e0 1.122187272844e0 1.373389628640e0 -4.373981141411e-3 7.988931310053e-2 8.539196652148e-2 3.931607551653e-3 1.150998375434e-2 1.247323959834e-2 1.569364367485e-2 4.821181416650e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976834960677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198627457733e0 4.113892792265e-1 1.676590579962e0 1.113964592442e0 1.368547585618e0 -5.544317528120e-3 7.880268768609e-2 8.696393259207e-2 3.713744770746e-3 1.154182282160e-2 1.246892384690e-2 1.530866282371e-2 4.460008681895e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979955501844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195416248214e0 4.115963490812e-1 1.701096164146e0 1.115571874623e0 1.338498722853e0 -1.078451124510e-2 7.845079900257e-2 1.016811406364e-1 4.120299065768e-3 1.131649898457e-2 1.315766793949e-2 1.503546168057e-2 4.798786862127e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973383093278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194706551994e0 4.129793075714e-1 1.685057014279e0 1.110791033639e0 1.345675151117e0 -6.865608084783e-3 8.045672471806e-2 1.019674199071e-1 4.153778487762e-3 1.145004045629e-2 1.309341550939e-2 1.509307170664e-2 4.825191976045e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969907868417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185303688609e0 4.177263024934e-1 1.676961546763e0 1.107527984673e0 1.350301132189e0 -1.616343381460e-3 8.136420719411e-2 1.033740355298e-1 4.052650483329e-3 1.151181079893e-2 1.343638935273e-2 1.510545058205e-2 4.859013130135e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998754830382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231426500554e0 3.922016244463e-1 1.690143007822e0 1.136656613476e0 1.361306438439e0 -1.449356013803e-2 7.386983186856e-2 8.122217532599e-2 3.832950348068e-3 1.110333608819e-2 1.224693395515e-2 1.456622900461e-2 4.672749191106e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985333531075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211840239602e0 4.024608111991e-1 1.168949061665e0 1.127354263493e0 1.858111812173e0 1.515001584800e-1 7.775932519294e-2 -6.066824244187e-2 5.158265676407e-3 1.664725661965e-2 1.310196189837e-2 9.224756040263e-3 3.893861477964e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000304776883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235969047491e0 3.897519493419e-1 1.197115509691e0 1.124632519170e0 1.865481470981e0 1.377117062625e-1 7.043918882652e-2 -6.756001252284e-2 5.035395935024e-3 1.616936252099e-2 1.286780379982e-2 8.999206274981e-3 3.691629111708e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972087600963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187875490022e0 4.161869315759e-1 1.684027695998e0 1.118455620069e0 1.336984617597e0 -3.743829321509e-3 7.892075012852e-2 1.044730238639e-1 4.157153770928e-3 1.147177226471e-2 1.341718455731e-2 1.511983176240e-2 4.741358673788e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.041893935169e-2" y3="-2.186536941039e-2" z3="5.990408061909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188864149858e0" y3="6.881050493680e-1" z3="-3.237455437453e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169358395969e0" y3="2.132849853187e0" z3="-2.533933211904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.078209090636e-2" y3="2.892442510586e0" z3="6.883040126171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508991255044e0" y3="-1.081306315772e-2" z3="1.218472192095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267688432318e0" y3="6.830986203838e-1" z3="-1.792168972458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276466572162e0" y3="2.189223071702e0" z3="-1.125197478731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509803692941e0" y3="2.871364071217e0" z3="2.152416033388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939488784293e0" y3="7.866036264993e-3" z3="1.265630823945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701613473188e0" y3="7.157192680302e-1" z3="9.713733052058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681494242345e0" y3="2.141233819403e0" z3="1.075529450883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901881280828e0" y3="2.883828889942e0" z3="-1.064344448575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363348471528e0" y3="-2.518539288306e-2" z3="2.371109517794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169951346666e0" y3="6.811515078433e-1" z3="3.593966209755e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194911366863e0" y3="2.128576567184e0" z3="-2.254813733676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388868858988e0" y3="2.867739617845e0" z3="1.250332387412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873261797180e0" y3="-2.047285593345e-2" z3="1.103949935413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626140822769e0" y3="6.777248035297e-1" z3="-1.946904226060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636901607222e0" y3="2.174568635906e0" z3="-5.553504617707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862364032614e0" y3="2.848378590189e0" z3="3.044211136495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230304456580e1" y3="-1.250465214229e-2" z3="2.489857656176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106142855814e1" y3="6.949497729666e-1" z3="2.217944034846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106080496702e1" y3="2.133597844887e0" z3="2.850849289432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226951695722e1" y3="2.857669726792e0" z3="2.698156146530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472501183042e1" y3="9.419755961180e-3" z3="1.186131993158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351933845821e1" y3="6.869328130748e-1" z3="1.430964068294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348366751991e1" y3="2.132111406102e0" z3="-7.668914662147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475728026849e1" y3="2.890631490054e0" z3="-8.801931519092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724740507994e1" y3="-1.061334871963e-2" z3="-2.464305090661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595086631402e1" y3="7.459837324508e-1" z3="-2.810801753828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599796057087e1" y3="2.162353231586e0" z3="3.130668894706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719282567924e1" y3="2.833399216100e0" z3="1.405248405380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969439100347e1" y3="1.697257852670e-2" z3="9.027873138681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846837429143e1" y3="7.350942303784e-1" z3="2.048205880693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842199853270e1" y3="2.110675862745e0" z3="6.877852488765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964349822744e1" y3="2.864081400832e0" z3="-1.441782233870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.522414963396e-2" y3="4.258069261987e0" z3="2.557486582285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234258203826e0" y3="4.966523598665e0" z3="2.606472421399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227430551160e0" y3="6.395963827227e0" z3="3.093866190251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.382229862055e-4" y3="7.099634532446e0" z3="3.435973016215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494143680743e0" y3="4.283335416287e0" z3="3.619065585211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254578064377e0" y3="4.985584164171e0" z3="3.679165128570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243539443320e0" y3="6.384554651098e0" z3="3.914943112521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477103961460e0" y3="7.119753260590e0" z3="3.269981675612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933748713101e0" y3="4.293436257280e0" z3="2.496150262700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717273170926e0" y3="4.988614852386e0" z3="3.833752534518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732570381386e0" y3="6.411416729433e0" z3="3.092518490597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934019867251e0" y3="7.078174722274e0" z3="8.360321598523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385421406592e0" y3="4.239392913772e0" z3="2.662488537749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151666830152e0" y3="4.967662611185e0" z3="2.639608021921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170169255567e0" y3="6.392007222353e0" z3="1.743140513465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392147560755e0" y3="7.064227054628e0" z3="7.016178549630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844174718738e0" y3="4.249113500917e0" z3="4.092765544185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615877913631e0" y3="4.955690238561e0" z3="3.593486589976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611805359372e0" y3="6.365568582369e0" z3="2.469110109273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847657790550e0" y3="7.058309638402e0" z3="1.788629331811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228541601788e1" y3="4.253239688295e0" z3="3.623388736424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106679771381e1" y3="4.964026585573e0" z3="4.400153320288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105216056730e1" y3="6.385193830847e0" z3="3.497148778540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229575060526e1" y3="7.113449087429e0" z3="3.143386016449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474707437602e1" y3="4.304243947699e0" z3="2.439495776782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353125880521e1" y3="4.983925898868e0" z3="3.548032643860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352518637187e1" y3="6.395687214149e0" z3="4.088727203061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475720606219e1" y3="7.099510121446e0" z3="3.590384274489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721370688711e1" y3="4.270341266761e0" z3="1.840734515885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597751888345e1" y3="4.988796621799e0" z3="2.528408392286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596169520179e1" y3="6.389880832458e0" z3="2.836858104023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716281784997e1" y3="7.119112347076e0" z3="-7.449700700257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966908615824e1" y3="4.279933717485e0" z3="1.780016956162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842763678419e1" y3="4.945311278959e0" z3="1.714424533044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846011672565e1" y3="6.372271096239e0" z3="-1.089403683454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968569655876e1" y3="7.107805652665e0" z3="1.546287997842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.726765547293e-2" y3="8.494824867971e0" z3="2.091788351264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228453990225e0" y3="9.219068748433e0" z3="1.945430808738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226318249118e0" y3="1.064959473863e1" z3="1.925005329947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.137859734626e-2" y3="1.137257002361e1" z3="1.001571122364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456622843751e0" y3="8.485743488664e0" z3="1.733895985043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217012923604e0" y3="9.186211249745e0" z3="-6.849650289935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242659335512e0" y3="1.066610111646e1" z3="-1.510836801776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505013771680e0" y3="1.135952247163e1" z3="1.555557367227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913604119876e0" y3="8.482020299477e0" z3="-3.272714783873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653851183548e0" y3="9.227198526223e0" z3="-1.998533470007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705536869276e0" y3="1.066138130720e1" z3="1.067164971983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933149287308e0" y3="1.134205772924e1" z3="2.767766736629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426619099505e0" y3="8.499416862671e0" z3="-2.181908225683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171044709925e0" y3="9.262905762562e0" z3="-3.260105758113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169646112231e0" y3="1.065807565785e1" z3="1.295396732688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381590577465e0" y3="1.132940521456e1" z3="2.918172757361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841163202799e0" y3="8.478294978907e0" z3="-1.894044524989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636184654046e0" y3="9.241411048835e0" z3="5.873525233677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629427462948e0" y3="1.061098780777e1" z3="1.987761681059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868536075035e0" y3="1.133205454597e1" z3="2.353967139742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231517493045e1" y3="8.465754860512e0" z3="4.630004120644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111854310619e1" y3="9.225850512656e0" z3="-2.719980701472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108905680216e1" y3="1.066182679840e1" z3="4.799881869602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228922920021e1" y3="1.136455999560e1" z3="1.565413167522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478481270451e1" y3="8.498677676476e0" z3="1.187164824459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355209709848e1" y3="9.144377122415e0" z3="-2.152804513555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352762200698e1" y3="1.070165256950e1" z3="-2.078671407438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477030250858e1" y3="1.137998327903e1" z3="6.104408169010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720970206343e1" y3="8.550273351781e0" z3="1.502730723820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597930616192e1" y3="9.233976498330e0" z3="1.085115681330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598157988366e1" y3="1.065883408940e1" z3="6.054178165292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722063127867e1" y3="1.132635079229e1" z3="1.540755952951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966237069050e1" y3="8.508668411609e0" z3="1.803627357386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842399691828e1" y3="9.222512111423e0" z3="2.002657642867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843178644640e1" y3="1.064165644976e1" z3="2.559478531493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967344867263e1" y3="1.135440740604e1" z3="2.674435261561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.161884366072e-4" y3="1.275028279353e1" z3="9.402102264841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202340110501e0" y3="1.348862421108e1" z3="1.946623364814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217983567717e0" y3="1.488966776536e1" z3="5.268094289463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.737026444565e-3" y3="1.560420986896e1" z3="-3.557278192338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503551835321e0" y3="1.275352691721e1" z3="2.564506849241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270361443731e0" y3="1.343295873622e1" z3="-1.427109052097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285916679216e0" y3="1.488593974093e1" z3="-3.209162440480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497489763332e0" y3="1.561384550557e1" z3="5.213817691223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931836657019e0" y3="1.275804214753e1" z3="4.340943288131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704037978289e0" y3="1.346602336025e1" z3="3.557868507615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691226903295e0" y3="1.489847974504e1" z3="2.589867299062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921047952674e0" y3="1.560048778752e1" z3="2.659930505681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391460197969e0" y3="1.275558336308e1" z3="4.159637058932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166133984579e0" y3="1.347020224858e1" z3="4.384819950673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162691513614e0" y3="1.488277323688e1" z3="3.138186178621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382211870276e0" y3="1.555762096343e1" z3="1.458903127485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858507582325e0" y3="1.274506828226e1" z3="3.089852438374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612189811531e0" y3="1.346697274809e1" z3="3.322870202625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592196941620e0" y3="1.486541090698e1" z3="1.800228615949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819388615473e0" y3="1.559105965261e1" z3="-1.675958424776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230128392311e1" y3="1.275915665686e1" z3="3.686903893274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107625891708e1" y3="1.343927129611e1" z3="2.957011432175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110396861261e1" y3="1.485050626438e1" z3="-6.635136394939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234895226017e1" y3="1.558112523243e1" z3="5.693311332195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473195830175e1" y3="1.277646538021e1" z3="2.276987912969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353868797879e1" y3="1.347853412843e1" z3="3.469547417613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353137146009e1" y3="1.490897201978e1" z3="2.363550418914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478039399692e1" y3="1.563148041046e1" z3="2.205802721430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725316732601e1" y3="1.275813252171e1" z3="-6.804042204256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596360671862e1" y3="1.350433780083e1" z3="-4.894006680274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599949171183e1" y3="1.493550520153e1" z3="2.121326498932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722156574503e1" y3="1.561434868240e1" z3="2.680004270692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968326767784e1" y3="1.277701844936e1" z3="2.844347739281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847728986994e1" y3="1.349153059250e1" z3="2.181669291882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846442236595e1" y3="1.489187935409e1" z3="2.533694027228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969348796831e1" y3="1.559911119795e1" z3="1.987681968211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703732491694e-3" y3="1.707902039525e1" z3="-2.074258727506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228156397748e0" y3="1.775583331646e1" z3="1.703647716953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217576585284e0" y3="1.916403946455e1" z3="2.415795784124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.922279054668e-2" y3="1.986158188820e1" z3="1.907991936810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474420568081e0" y3="1.701640568587e1" z3="1.329388419832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265721791975e0" y3="1.776008466531e1" z3="6.087497450703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258359152392e0" y3="1.913859007405e1" z3="1.928658403034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495581108433e0" y3="1.985221333997e1" z3="2.437178144902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900299853782e0" y3="1.699713780208e1" z3="1.733178184563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700615291881e0" y3="1.771980855768e1" z3="2.347329882278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709269333423e0" y3="1.914367438526e1" z3="2.392825830119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936354533292e0" y3="1.985973053267e1" z3="1.865622869739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400019563637e0" y3="1.697703568755e1" z3="-2.151573212869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114027035627e0" y3="1.772332167152e1" z3="-1.534615411574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151637987042e0" y3="1.916025512139e1" z3="8.285782451564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371527253660e0" y3="1.983895932279e1" z3="7.232178967519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849396239674e0" y3="1.704513298625e1" z3="6.632718855301e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634934578126e0" y3="1.773494634315e1" z3="3.121578716623e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624175457847e0" y3="1.912936792231e1" z3="5.689938698228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855481444195e0" y3="1.983279696272e1" z3="1.344157496968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230599479389e1" y3="1.699523140513e1" z3="-2.894963502478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106314017476e1" y3="1.772722745653e1" z3="-3.019679843247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108180253099e1" y3="1.912596009489e1" z3="1.031518017345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231501481886e1" y3="1.984855966981e1" z3="1.469700082699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479945942999e1" y3="1.702609294205e1" z3="1.390643448781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358624330038e1" y3="1.775032419194e1" z3="-2.212842331199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354672467760e1" y3="1.917935621856e1" z3="4.052853430638e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475897916813e1" y3="1.987265191932e1" z3="4.323239727251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723188188128e1" y3="1.702922989319e1" z3="3.150893008072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600707692956e1" y3="1.773598772183e1" z3="2.233407988208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600921852181e1" y3="1.915474264493e1" z3="8.212509394039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721986129274e1" y3="1.983206340724e1" z3="5.843708479115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968955236254e1" y3="1.703573535491e1" z3="2.383323988700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846119353414e1" y3="1.774014456111e1" z3="3.168887273656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844887643655e1" y3="1.915211179601e1" z3="2.284547807480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967628285957e1" y3="1.987352409681e1" z3="2.078864217667e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126927530714e-1" y3="1.643979507829e1" z3="-1.536143580618e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699336361770e0" y3="1.731408290236e1" z3="-1.441538183786e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301360509735e1" y3="1.736529371375e1" z3="-1.513799721543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422857179120e0" y3="1.401364857378e1" z3="-1.492321242625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046571241796e1" y3="1.512700783211e1" z3="-1.380911792534e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658963519804e1" y3="1.314434206706e1" z3="-1.315026480503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250017169235e0" y3="9.890172514563e0" z3="-1.376494583839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905329743759e0" y3="8.943295582575e0" z3="-1.533778542444e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350063827042e1" y3="9.934837066818e0" z3="-1.423848281402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.144396933566e0" y3="8.795803047028e0" z3="-1.521472614755e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045884852516e1" y3="8.790715802233e0" z3="-1.489500883967e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776936174882e1" y3="6.719885165255e0" z3="-1.339223491936e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860118249041e0" y3="2.580329125686e0" z3="-1.448224493320e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506123631344e0" y3="2.587299985202e0" z3="-1.409143117449e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406199814020e1" y3="2.557768433336e0" z3="-1.351819982373e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302373727809e0" y3="1.477812446521e0" z3="-1.395365836669e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.664234034761e0" y3="1.492607690605e0" z3="-1.374007863743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662000428123e1" y3="3.521552097185e-1" z3="-1.507952038960e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0104,-.0219,.0599;-1.1889,.6881,-.0032;-1.1694,2.1328,-.2534;.0308,2.8924,.0688;2.509,-.0108,.1218;1.2677,.6831,-.1792;1.2765,2.1892,-.1125;2.5098,2.8714,.2152;4.9395,.0079,.1266;3.7016,.7157,.0971;3.6815,2.1412,.1076;4.9019,2.8838,-.1064;7.3633,-.0252,.0237;6.17,.6812,.0036;6.1949,2.1286,-.2255;7.3889,2.8677,.125;9.8733,-.0205,.1104;8.6261,.6777,-.1947;8.6369,2.1746,-.0555;9.8624,2.8484,.3044;12.303,-.0125,.249;11.0614,.6949,.2218;11.0608,2.1336,.2851;12.2695,2.8577,.2698;14.725,.0094,.0119;13.5193,.6869,.1431;13.4837,2.1321,-.0767;14.7573,2.8906,-.088;17.2474,-.0106,-.2464;15.9509,.746,-.2811;15.998,2.1624,.0313;17.1928,2.8334,.1405;19.6944,.017,.0903;18.4684,.7351,.0205;18.422,2.1107,.0688;19.6435,2.8641,-.1442;.0152,4.2581,.2557;-1.2343,4.9665,.2606;-1.2274,6.396,.3094;-.0001,7.0996,.3436;2.4941,4.2833,.3619;1.2546,4.9856,.3679;1.2435,6.3846,.3915;2.4771,7.1198,.327;4.9337,4.2934,.2496;3.7173,4.9886,.3834;3.7326,6.4114,.3093;4.934,7.0782,.0836;7.3854,4.2394,.2662;6.1517,4.9677,.264;6.1702,6.392,.1743;7.3921,7.0642,.0702;9.8442,4.2491,.4093;8.6159,4.9557,.3593;8.6118,6.3656,.2469;9.8477,7.0583,.1789;12.2854,4.2532,.3623;11.0668,4.964,.44;11.0522,6.3852,.3497;12.2958,7.1134,.3143;14.7471,4.3042,.2439;13.5313,4.9839,.3548;13.5252,6.3957,.4089;14.7572,7.0995,.359;17.2137,4.2703,.1841;15.9775,4.9888,.2528;15.9617,6.3899,.2837;17.1628,7.1191,-.0745;19.6691,4.2799,.178;18.4276,4.9453,.1714;18.4601,6.3723,-.1089;19.6857,7.1078,.1546;-.0273,8.4948,.2092;-1.2285,9.2191,.1945;-1.2263,10.6496,.1925;-.0114,11.3726,.1002;2.4566,8.4857,.1734;1.217,9.1862,-.0685;1.2427,10.6661,-.1511;2.505,11.3595,.1556;4.9136,8.482,-.3273;3.6539,9.2272,-.1999;3.7055,10.6614,.1067;4.9331,11.3421,.2768;7.4266,8.4994,-.2182;6.171,9.2629,-.326;6.1696,10.6581,.1295;7.3816,11.3294,.2918;9.8412,8.4783,-.1894;8.6362,9.2414,.0587;8.6294,10.611,.1988;9.8685,11.3321,.2354;12.3152,8.4658,.0463;11.1185,9.2259,-.272;11.0891,10.6618,.048;12.2892,11.3646,.1565;14.7848,8.4987,.1187;13.5521,9.1444,-.2153;13.5276,10.7017,-.2079;14.7703,11.38,.061;17.2097,8.5503,.1503;15.9793,9.234,.1085;15.9816,10.6588,.0605;17.2206,11.3264,.1541;19.6624,8.5087,.1804;18.424,9.2225,.2003;18.4318,10.6417,.2559;19.6734,11.3544,.2674;-.0008,12.7503,.094;-1.2023,13.4886,.1947;-1.218,14.8897,.0527;-.0097,15.6042,-.3557;2.5036,12.7535,.2565;1.2704,13.433,-.1427;1.2859,14.8859,-.3209;2.4975,15.6138,.0521;4.9318,12.758,.4341;3.704,13.466,.3558;3.6912,14.8985,.259;4.921,15.6005,.266;7.3915,12.7556,.416;6.1661,13.4702,.4385;6.1627,14.8828,.3138;7.3822,15.5576,.1459;9.8585,12.7451,.309;8.6122,13.467,.3323;8.5922,14.8654,.18;9.8194,15.5911,-.1676;12.3013,12.7592,.3687;11.0763,13.4393,.2957;11.104,14.8505,-.0664;12.349,15.5811,.0569;14.732,12.7765,.2277;13.5387,13.4785,.347;13.5314,14.909,.2364;14.7804,15.6315,.2206;17.2532,12.7581,-.068;15.9636,13.5043,-.0489;15.9995,14.9355,.2121;17.2216,15.6143,.268;19.6833,12.777,.2844;18.4773,13.4915,.2182;18.4644,14.8919,.2534;19.6935,15.5991,.1988;.0037,17.079,-.2074;-1.2282,17.7558,.1704;-1.2176,19.164,.2416;.0192,19.8616,.1908;2.4744,17.0164,.1329;1.2657,17.7601,.0609;1.2584,19.1386,.1929;2.4956,19.8522,.2437;4.9003,16.9971,.1733;3.7006,17.7198,.2347;3.7093,19.1437,.2393;4.9364,19.8597,.1866;7.4,16.977,-.2152;6.114,17.7233,-.1535;6.1516,19.1603,.0829;7.3715,19.839,.0723;9.8494,17.0451,.0066;8.6349,17.7349,.0031;8.6242,19.1294,.0569;9.8555,19.8328,.1344;12.306,16.9952,-.2895;11.0631,17.7272,-.0302;11.0818,19.126,.1032;12.315,19.8486,.147;14.7995,17.0261,.1391;13.5862,17.7503,-.2213;13.5467,19.1794,.0405;14.759,19.8727,.0432;17.2319,17.0292,.3151;16.0071,17.736,.2233;16.0092,19.1547,.0821;17.2199,19.8321,.0584;19.6896,17.0357,.2383;18.4612,17.7401,.3169;18.4489,19.1521,.2285;19.6763,19.8735,.2079;-.1127,16.4398,-1.5361;6.6993,17.3141,-1.4415;13.0136,17.3653,-1.5138;1.4229,14.0136,-1.4923;10.4657,15.127,-1.3809;16.5896,13.1443,-1.315;1.25,9.8902,-1.3765;6.9053,8.9433,-1.5338;13.5006,9.9348,-1.4238;4.1444,8.7958,-1.5215;10.4588,8.7907,-1.4895;17.7694,6.7199,-1.3392;-1.8601,2.5803,-1.4482;5.5061,2.5873,-1.4091;14.062,2.5578,-1.3518;1.3024,1.4778,-1.3954;8.6642,1.4926,-1.374;16.62,.3522,-1.508;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="89">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.041893935169e-2" y3="-2.186536941039e-2" z3="5.990408061909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188864149858e0" y3="6.881050493680e-1" z3="-3.237455437453e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169358395969e0" y3="2.132849853187e0" z3="-2.533933211904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.078209090636e-2" y3="2.892442510586e0" z3="6.883040126171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508991255044e0" y3="-1.081306315772e-2" z3="1.218472192095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267688432318e0" y3="6.830986203838e-1" z3="-1.792168972458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276466572162e0" y3="2.189223071702e0" z3="-1.125197478731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509803692941e0" y3="2.871364071217e0" z3="2.152416033388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939488784293e0" y3="7.866036264993e-3" z3="1.265630823945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701613473188e0" y3="7.157192680302e-1" z3="9.713733052058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681494242345e0" y3="2.141233819403e0" z3="1.075529450883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901881280828e0" y3="2.883828889942e0" z3="-1.064344448575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363348471528e0" y3="-2.518539288306e-2" z3="2.371109517794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169951346666e0" y3="6.811515078433e-1" z3="3.593966209755e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194911366863e0" y3="2.128576567184e0" z3="-2.254813733676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388868858988e0" y3="2.867739617845e0" z3="1.250332387412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873261797180e0" y3="-2.047285593345e-2" z3="1.103949935413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626140822769e0" y3="6.777248035297e-1" z3="-1.946904226060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636901607222e0" y3="2.174568635906e0" z3="-5.553504617707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862364032614e0" y3="2.848378590189e0" z3="3.044211136495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230304456580e1" y3="-1.250465214229e-2" z3="2.489857656176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106142855814e1" y3="6.949497729666e-1" z3="2.217944034846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106080496702e1" y3="2.133597844887e0" z3="2.850849289432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226951695722e1" y3="2.857669726792e0" z3="2.698156146530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472501183042e1" y3="9.419755961180e-3" z3="1.186131993158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351933845821e1" y3="6.869328130748e-1" z3="1.430964068294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348366751991e1" y3="2.132111406102e0" z3="-7.668914662147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475728026849e1" y3="2.890631490054e0" z3="-8.801931519092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724740507994e1" y3="-1.061334871963e-2" z3="-2.464305090661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595086631402e1" y3="7.459837324508e-1" z3="-2.810801753828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599796057087e1" y3="2.162353231586e0" z3="3.130668894706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719282567924e1" y3="2.833399216100e0" z3="1.405248405380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969439100347e1" y3="1.697257852670e-2" z3="9.027873138681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846837429143e1" y3="7.350942303784e-1" z3="2.048205880693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842199853270e1" y3="2.110675862745e0" z3="6.877852488765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964349822744e1" y3="2.864081400832e0" z3="-1.441782233870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.522414963396e-2" y3="4.258069261987e0" z3="2.557486582285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234258203826e0" y3="4.966523598665e0" z3="2.606472421399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227430551160e0" y3="6.395963827227e0" z3="3.093866190251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.382229862055e-4" y3="7.099634532446e0" z3="3.435973016215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494143680743e0" y3="4.283335416287e0" z3="3.619065585211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254578064377e0" y3="4.985584164171e0" z3="3.679165128570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243539443320e0" y3="6.384554651098e0" z3="3.914943112521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477103961460e0" y3="7.119753260590e0" z3="3.269981675612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933748713101e0" y3="4.293436257280e0" z3="2.496150262700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717273170926e0" y3="4.988614852386e0" z3="3.833752534518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732570381386e0" y3="6.411416729433e0" z3="3.092518490597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934019867251e0" y3="7.078174722274e0" z3="8.360321598523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385421406592e0" y3="4.239392913772e0" z3="2.662488537749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151666830152e0" y3="4.967662611185e0" z3="2.639608021921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170169255567e0" y3="6.392007222353e0" z3="1.743140513465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392147560755e0" y3="7.064227054628e0" z3="7.016178549630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844174718738e0" y3="4.249113500917e0" z3="4.092765544185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615877913631e0" y3="4.955690238561e0" z3="3.593486589976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611805359372e0" y3="6.365568582369e0" z3="2.469110109273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847657790550e0" y3="7.058309638402e0" z3="1.788629331811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228541601788e1" y3="4.253239688295e0" z3="3.623388736424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106679771381e1" y3="4.964026585573e0" z3="4.400153320288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105216056730e1" y3="6.385193830847e0" z3="3.497148778540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229575060526e1" y3="7.113449087429e0" z3="3.143386016449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474707437602e1" y3="4.304243947699e0" z3="2.439495776782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353125880521e1" y3="4.983925898868e0" z3="3.548032643860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352518637187e1" y3="6.395687214149e0" z3="4.088727203061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475720606219e1" y3="7.099510121446e0" z3="3.590384274489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721370688711e1" y3="4.270341266761e0" z3="1.840734515885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597751888345e1" y3="4.988796621799e0" z3="2.528408392286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596169520179e1" y3="6.389880832458e0" z3="2.836858104023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716281784997e1" y3="7.119112347076e0" z3="-7.449700700257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966908615824e1" y3="4.279933717485e0" z3="1.780016956162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842763678419e1" y3="4.945311278959e0" z3="1.714424533044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846011672565e1" y3="6.372271096239e0" z3="-1.089403683454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968569655876e1" y3="7.107805652665e0" z3="1.546287997842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.726765547293e-2" y3="8.494824867971e0" z3="2.091788351264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228453990225e0" y3="9.219068748433e0" z3="1.945430808738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226318249118e0" y3="1.064959473863e1" z3="1.925005329947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.137859734626e-2" y3="1.137257002361e1" z3="1.001571122364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456622843751e0" y3="8.485743488664e0" z3="1.733895985043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217012923604e0" y3="9.186211249745e0" z3="-6.849650289935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242659335512e0" y3="1.066610111646e1" z3="-1.510836801776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505013771680e0" y3="1.135952247163e1" z3="1.555557367227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913604119876e0" y3="8.482020299477e0" z3="-3.272714783873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653851183548e0" y3="9.227198526223e0" z3="-1.998533470007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705536869276e0" y3="1.066138130720e1" z3="1.067164971983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933149287308e0" y3="1.134205772924e1" z3="2.767766736629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.426619099505e0" y3="8.499416862671e0" z3="-2.181908225683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171044709925e0" y3="9.262905762562e0" z3="-3.260105758113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169646112231e0" y3="1.065807565785e1" z3="1.295396732688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381590577465e0" y3="1.132940521456e1" z3="2.918172757361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841163202799e0" y3="8.478294978907e0" z3="-1.894044524989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636184654046e0" y3="9.241411048835e0" z3="5.873525233677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629427462948e0" y3="1.061098780777e1" z3="1.987761681059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868536075035e0" y3="1.133205454597e1" z3="2.353967139742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231517493045e1" y3="8.465754860512e0" z3="4.630004120644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111854310619e1" y3="9.225850512656e0" z3="-2.719980701472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108905680216e1" y3="1.066182679840e1" z3="4.799881869602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228922920021e1" y3="1.136455999560e1" z3="1.565413167522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478481270451e1" y3="8.498677676476e0" z3="1.187164824459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355209709848e1" y3="9.144377122415e0" z3="-2.152804513555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352762200698e1" y3="1.070165256950e1" z3="-2.078671407438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477030250858e1" y3="1.137998327903e1" z3="6.104408169010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720970206343e1" y3="8.550273351781e0" z3="1.502730723820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597930616192e1" y3="9.233976498330e0" z3="1.085115681330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598157988366e1" y3="1.065883408940e1" z3="6.054178165292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722063127867e1" y3="1.132635079229e1" z3="1.540755952951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966237069050e1" y3="8.508668411609e0" z3="1.803627357386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842399691828e1" y3="9.222512111423e0" z3="2.002657642867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843178644640e1" y3="1.064165644976e1" z3="2.559478531493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967344867263e1" y3="1.135440740604e1" z3="2.674435261561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.161884366072e-4" y3="1.275028279353e1" z3="9.402102264841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202340110501e0" y3="1.348862421108e1" z3="1.946623364814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217983567717e0" y3="1.488966776536e1" z3="5.268094289463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.737026444565e-3" y3="1.560420986896e1" z3="-3.557278192338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503551835321e0" y3="1.275352691721e1" z3="2.564506849241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270361443731e0" y3="1.343295873622e1" z3="-1.427109052097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285916679216e0" y3="1.488593974093e1" z3="-3.209162440480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497489763332e0" y3="1.561384550557e1" z3="5.213817691223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931836657019e0" y3="1.275804214753e1" z3="4.340943288131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704037978289e0" y3="1.346602336025e1" z3="3.557868507615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691226903295e0" y3="1.489847974504e1" z3="2.589867299062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921047952674e0" y3="1.560048778752e1" z3="2.659930505681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391460197969e0" y3="1.275558336308e1" z3="4.159637058932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166133984579e0" y3="1.347020224858e1" z3="4.384819950673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162691513614e0" y3="1.488277323688e1" z3="3.138186178621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382211870276e0" y3="1.555762096343e1" z3="1.458903127485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858507582325e0" y3="1.274506828226e1" z3="3.089852438374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612189811531e0" y3="1.346697274809e1" z3="3.322870202625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592196941620e0" y3="1.486541090698e1" z3="1.800228615949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819388615473e0" y3="1.559105965261e1" z3="-1.675958424776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230128392311e1" y3="1.275915665686e1" z3="3.686903893274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107625891708e1" y3="1.343927129611e1" z3="2.957011432175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110396861261e1" y3="1.485050626438e1" z3="-6.635136394939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234895226017e1" y3="1.558112523243e1" z3="5.693311332195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473195830175e1" y3="1.277646538021e1" z3="2.276987912969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353868797879e1" y3="1.347853412843e1" z3="3.469547417613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353137146009e1" y3="1.490897201978e1" z3="2.363550418914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478039399692e1" y3="1.563148041046e1" z3="2.205802721430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725316732601e1" y3="1.275813252171e1" z3="-6.804042204256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596360671862e1" y3="1.350433780083e1" z3="-4.894006680274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599949171183e1" y3="1.493550520153e1" z3="2.121326498932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722156574503e1" y3="1.561434868240e1" z3="2.680004270692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968326767784e1" y3="1.277701844936e1" z3="2.844347739281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847728986994e1" y3="1.349153059250e1" z3="2.181669291882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846442236595e1" y3="1.489187935409e1" z3="2.533694027228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969348796831e1" y3="1.559911119795e1" z3="1.987681968211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703732491694e-3" y3="1.707902039525e1" z3="-2.074258727506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228156397748e0" y3="1.775583331646e1" z3="1.703647716953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217576585284e0" y3="1.916403946455e1" z3="2.415795784124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.922279054668e-2" y3="1.986158188820e1" z3="1.907991936810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474420568081e0" y3="1.701640568587e1" z3="1.329388419832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265721791975e0" y3="1.776008466531e1" z3="6.087497450703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258359152392e0" y3="1.913859007405e1" z3="1.928658403034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495581108433e0" y3="1.985221333997e1" z3="2.437178144902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900299853782e0" y3="1.699713780208e1" z3="1.733178184563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700615291881e0" y3="1.771980855768e1" z3="2.347329882278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709269333423e0" y3="1.914367438526e1" z3="2.392825830119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936354533292e0" y3="1.985973053267e1" z3="1.865622869739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400019563637e0" y3="1.697703568755e1" z3="-2.151573212869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114027035627e0" y3="1.772332167152e1" z3="-1.534615411574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151637987042e0" y3="1.916025512139e1" z3="8.285782451564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371527253660e0" y3="1.983895932279e1" z3="7.232178967519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849396239674e0" y3="1.704513298625e1" z3="6.632718855301e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634934578126e0" y3="1.773494634315e1" z3="3.121578716623e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624175457847e0" y3="1.912936792231e1" z3="5.689938698228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855481444195e0" y3="1.983279696272e1" z3="1.344157496968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230599479389e1" y3="1.699523140513e1" z3="-2.894963502478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106314017476e1" y3="1.772722745653e1" z3="-3.019679843247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108180253099e1" y3="1.912596009489e1" z3="1.031518017345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231501481886e1" y3="1.984855966981e1" z3="1.469700082699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479945942999e1" y3="1.702609294205e1" z3="1.390643448781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358624330038e1" y3="1.775032419194e1" z3="-2.212842331199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354672467760e1" y3="1.917935621856e1" z3="4.052853430638e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475897916813e1" y3="1.987265191932e1" z3="4.323239727251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723188188128e1" y3="1.702922989319e1" z3="3.150893008072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600707692956e1" y3="1.773598772183e1" z3="2.233407988208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600921852181e1" y3="1.915474264493e1" z3="8.212509394039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721986129274e1" y3="1.983206340724e1" z3="5.843708479115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968955236254e1" y3="1.703573535491e1" z3="2.383323988700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846119353414e1" y3="1.774014456111e1" z3="3.168887273656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844887643655e1" y3="1.915211179601e1" z3="2.284547807480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967628285957e1" y3="1.987352409681e1" z3="2.078864217667e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126927530714e-1" y3="1.643979507829e1" z3="-1.536143580618e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699336361770e0" y3="1.731408290236e1" z3="-1.441538183786e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301360509735e1" y3="1.736529371375e1" z3="-1.513799721543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422857179120e0" y3="1.401364857378e1" z3="-1.492321242625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046571241796e1" y3="1.512700783211e1" z3="-1.380911792534e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658963519804e1" y3="1.314434206706e1" z3="-1.315026480503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250017169235e0" y3="9.890172514563e0" z3="-1.376494583839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905329743759e0" y3="8.943295582575e0" z3="-1.533778542444e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350063827042e1" y3="9.934837066818e0" z3="-1.423848281402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.144396933566e0" y3="8.795803047028e0" z3="-1.521472614755e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045884852516e1" y3="8.790715802233e0" z3="-1.489500883967e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776936174882e1" y3="6.719885165255e0" z3="-1.339223491936e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860118249041e0" y3="2.580329125686e0" z3="-1.448224493320e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506123631344e0" y3="2.587299985202e0" z3="-1.409143117449e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406199814020e1" y3="2.557768433336e0" z3="-1.351819982373e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302373727809e0" y3="1.477812446521e0" z3="-1.395365836669e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.664234034761e0" y3="1.492607690605e0" z3="-1.374007863743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662000428123e1" y3="3.521552097185e-1" z3="-1.507952038960e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0104,-.0219,.0599;-1.1889,.6881,-.0032;-1.1694,2.1328,-.2534;.0308,2.8924,.0688;2.509,-.0108,.1218;1.2677,.6831,-.1792;1.2765,2.1892,-.1125;2.5098,2.8714,.2152;4.9395,.0079,.1266;3.7016,.7157,.0971;3.6815,2.1412,.1076;4.9019,2.8838,-.1064;7.3633,-.0252,.0237;6.17,.6812,.0036;6.1949,2.1286,-.2255;7.3889,2.8677,.125;9.8733,-.0205,.1104;8.6261,.6777,-.1947;8.6369,2.1746,-.0555;9.8624,2.8484,.3044;12.303,-.0125,.249;11.0614,.6949,.2218;11.0608,2.1336,.2851;12.2695,2.8577,.2698;14.725,.0094,.0119;13.5193,.6869,.1431;13.4837,2.1321,-.0767;14.7573,2.8906,-.088;17.2474,-.0106,-.2464;15.9509,.746,-.2811;15.998,2.1624,.0313;17.1928,2.8334,.1405;19.6944,.017,.0903;18.4684,.7351,.0205;18.422,2.1107,.0688;19.6435,2.8641,-.1442;.0152,4.2581,.2557;-1.2343,4.9665,.2606;-1.2274,6.396,.3094;-.0001,7.0996,.3436;2.4941,4.2833,.3619;1.2546,4.9856,.3679;1.2435,6.3846,.3915;2.4771,7.1198,.327;4.9337,4.2934,.2496;3.7173,4.9886,.3834;3.7326,6.4114,.3093;4.934,7.0782,.0836;7.3854,4.2394,.2662;6.1517,4.9677,.264;6.1702,6.392,.1743;7.3921,7.0642,.0702;9.8442,4.2491,.4093;8.6159,4.9557,.3593;8.6118,6.3656,.2469;9.8477,7.0583,.1789;12.2854,4.2532,.3623;11.0668,4.964,.44;11.0522,6.3852,.3497;12.2958,7.1134,.3143;14.7471,4.3042,.2439;13.5313,4.9839,.3548;13.5252,6.3957,.4089;14.7572,7.0995,.359;17.2137,4.2703,.1841;15.9775,4.9888,.2528;15.9617,6.3899,.2837;17.1628,7.1191,-.0745;19.6691,4.2799,.178;18.4276,4.9453,.1714;18.4601,6.3723,-.1089;19.6857,7.1078,.1546;-.0273,8.4948,.2092;-1.2285,9.2191,.1945;-1.2263,10.6496,.1925;-.0114,11.3726,.1002;2.4566,8.4857,.1734;1.217,9.1862,-.0685;1.2427,10.6661,-.1511;2.505,11.3595,.1556;4.9136,8.482,-.3273;3.6539,9.2272,-.1999;3.7055,10.6614,.1067;4.9331,11.3421,.2768;7.4266,8.4994,-.2182;6.171,9.2629,-.326;6.1696,10.6581,.1295;7.3816,11.3294,.2918;9.8412,8.4783,-.1894;8.6362,9.2414,.0587;8.6294,10.611,.1988;9.8685,11.3321,.2354;12.3152,8.4658,.0463;11.1185,9.2259,-.272;11.0891,10.6618,.048;12.2892,11.3646,.1565;14.7848,8.4987,.1187;13.5521,9.1444,-.2153;13.5276,10.7017,-.2079;14.7703,11.38,.061;17.2097,8.5503,.1503;15.9793,9.234,.1085;15.9816,10.6588,.0605;17.2206,11.3264,.1541;19.6624,8.5087,.1804;18.424,9.2225,.2003;18.4318,10.6417,.2559;19.6734,11.3544,.2674;-.0008,12.7503,.094;-1.2023,13.4886,.1947;-1.218,14.8897,.0527;-.0097,15.6042,-.3557;2.5036,12.7535,.2565;1.2704,13.433,-.1427;1.2859,14.8859,-.3209;2.4975,15.6138,.0521;4.9318,12.758,.4341;3.704,13.466,.3558;3.6912,14.8985,.259;4.921,15.6005,.266;7.3915,12.7556,.416;6.1661,13.4702,.4385;6.1627,14.8828,.3138;7.3822,15.5576,.1459;9.8585,12.7451,.309;8.6122,13.467,.3323;8.5922,14.8654,.18;9.8194,15.5911,-.1676;12.3013,12.7592,.3687;11.0763,13.4393,.2957;11.104,14.8505,-.0664;12.349,15.5811,.0569;14.732,12.7765,.2277;13.5387,13.4785,.347;13.5314,14.909,.2364;14.7804,15.6315,.2206;17.2532,12.7581,-.068;15.9636,13.5043,-.0489;15.9995,14.9355,.2121;17.2216,15.6143,.268;19.6833,12.777,.2844;18.4773,13.4915,.2182;18.4644,14.8919,.2534;19.6935,15.5991,.1988;.0037,17.079,-.2074;-1.2282,17.7558,.1704;-1.2176,19.164,.2416;.0192,19.8616,.1908;2.4744,17.0164,.1329;1.2657,17.7601,.0609;1.2584,19.1386,.1929;2.4956,19.8522,.2437;4.9003,16.9971,.1733;3.7006,17.7198,.2347;3.7093,19.1437,.2393;4.9364,19.8597,.1866;7.4,16.977,-.2152;6.114,17.7233,-.1535;6.1516,19.1603,.0829;7.3715,19.839,.0723;9.8494,17.0451,.0066;8.6349,17.7349,.0031;8.6242,19.1294,.0569;9.8555,19.8328,.1344;12.306,16.9952,-.2895;11.0631,17.7272,-.0302;11.0818,19.126,.1032;12.315,19.8486,.147;14.7995,17.0261,.1391;13.5862,17.7503,-.2213;13.5467,19.1794,.0405;14.759,19.8727,.0432;17.2319,17.0292,.3151;16.0071,17.736,.2233;16.0092,19.1547,.0821;17.2199,19.8321,.0584;19.6896,17.0357,.2383;18.4612,17.7401,.3169;18.4489,19.1521,.2285;19.6763,19.8735,.2079;-.1127,16.4398,-1.5361;6.6993,17.3141,-1.4415;13.0136,17.3653,-1.5138;1.4229,14.0136,-1.4923;10.4657,15.127,-1.3809;16.5896,13.1443,-1.315;1.25,9.8902,-1.3765;6.9053,8.9433,-1.5338;13.5006,9.9348,-1.4238;4.1444,8.7958,-1.5215;10.4588,8.7907,-1.4895;17.7694,6.7199,-1.3392;-1.8601,2.5803,-1.4482;5.5061,2.5873,-1.4091;14.062,2.5578,-1.3518;1.3024,1.4778,-1.3954;8.6642,1.4926,-1.374;16.62,.3522,-1.508;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9723966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.7159662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1438436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.9928266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9430969</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2858701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6984275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5241637</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1194358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0634718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0894979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0811502</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6242018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8750803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0454501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7484725</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4421573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0018852</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2010631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1078400</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0213915</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2681551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2103300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0256204</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2985036</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2698323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274140</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3021090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2856011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268789</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3082201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3029545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0262473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3115654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3101423</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0259534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3118716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3114048</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0258414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3116755</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3116495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0258214</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.311598</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.340681047578e-1 2.197717583707e-5 1.007983739522e-2 -2.168302289106e-1 7.971854059858e-2 -4.154188451868e-2 2.848295618066e-2 2.480829008535e-3 -7.404695741815e-2 -4.947309422544e-2 -7.727427035224e-3 -1.138028420921e-2 -5.870513211901e-2 -4.495226565746e-2 1.794931433145e-2 1.179676183688e-2 6.411576686386e-2 -2.045095392102e-2 -4.511010983827e-2 -2.446105244875e-2 5.516219319826e-2 4.355892753340e-2 -3.107472836419e-2 -9.171342236555e-3 5.438512533699e-2 -6.990642913858e-2 -1.871251087845e-2 4.309064281712e-2 7.291799950294e-2 -1.924938431436e-2 -4.475484653590e-2 -8.555984249984e-2 2.052307452209e-3 4.639895393706e-3 1.446864422885e-2 -4.519568443419e-2 2.806006811865e-2 -1.229021325580e-2 2.112351694250e-2 -4.008106661964e-2 -8.695945589581e-3 -3.956602422318e-2 5.393377826308e-3 8.926914309185e-2 -9.035639686516e-3 1.465929299998e-1 -1.600104256577e-1 -1.210936762669e-1 4.622340936461e-2 8.629192456530e-2 
6.592769635715e-2 5.678008186521e-2 -1.109011447274e-1 2.569075641370e-1 -1.274268434071e-1 -6.635624932462e-2 -2.799662973674e-2 2.330718145275e-2 -1.167748689580e-1 -5.792932817558e-2 -1.059583525527e-1 5.755265653496e-2 -6.659809189973e-2 -2.692211754390e-2 -1.017051562062e-1 -7.353933616254e-2 8.344732630617e-2 1.092605083351e-1 1.351311408187e-2 -8.613122939895e-2 -3.637221828854e-2 5.992093495632e-2 -8.492386997835e-2 8.602278785748e-2 2.479465427922e-2 5.777124268262e-2 -5.604907270120e-2 -6.037962908389e-2 2.573992807597e-2 1.085234601319e-1 -3.378244349227e-2 -6.521144597655e-2 6.765510028189e-2 -1.119880166721e-2 5.557820287487e-2 -1.884473299256e-1 6.932079373982e-3 2.384759131552e-2 -4.830995593910e-3 -7.085131731748e-2 1.036446508566e-1 4.068619328934e-2 -2.264271257685e-2 -9.533060864650e-2 -5.415729186532e-2 -5.919000758710e-2 1.613395383925e-1 1.656945830720e-2 -2.435142079306e-2 -1.074031375553e-1 1.794026064365e-1 -3.779043355651e-2 6.328790888086e-2 -1.006139323686e-1 -6.750807868795e-2 
8.104839678098e-3 6.472621983681e-2 -2.875816928623e-2 -7.561450202178e-2 -1.699486692048e-1 2.310164474520e-2 2.355418886117e-2 9.028771901080e-2 7.333204198449e-3 -6.717635253361e-2 -9.019520458722e-2 6.006456781134e-2 4.082009851343e-2 1.399935529031e-3 6.777953528377e-2 7.266603766034e-3 -8.904442913588e-2 -1.594244220214e-2 -7.579518378587e-3 2.614232180220e-1 5.728165150125e-2 -7.269481419639e-2 -4.864991812996e-2 -2.617863015125e-2 -7.864127867651e-3 -1.068229501922e-1 6.999856178134e-2 9.639200530075e-2 -3.469862524634e-2 -1.242067450917e-2 -1.134011380679e-2 1.395364939041e-1 1.520276232683e-2 -1.721486259566e-2 -6.319598852595e-2 8.336776121744e-3 -5.457746860245e-2 9.547367132127e-2 -8.067190496030e-3 -1.064273673391e-1 1.765952179301e-1 8.512153421482e-2 -1.311201502536e-2 1.146688986961e-1 1.668855572475e-2 -2.824838110716e-2 -1.199934000995e-1 1.701567407044e-3 4.501553233536e-2 8.603744545888e-3 -2.867077149793e-2 -1.136656864962e-2 2.664557367276e-1 1.075926120299e-1 -1.474626886208e-2 
1.584006018098e-1 1.702474842513e-2 9.304486646589e-3 -9.104286712614e-2 -8.767919565231e-2 2.445522479726e-2 4.487959457182e-2 -3.586477769997e-2 1.376785273758e-1 5.952986148267e-2 9.354319327803e-2 2.567782301805e-2 1.504454190291e-1 9.055732262172e-2 1.014933658008e-3 2.154558378345e-3 1.484785741873e-2 -1.443834663174e-1 -6.199605976433e-3 3.175504755172e-2 1.185859669031e-1 3.447678321225e-3 5.735811156282e-2 -1.392210333328e-1 8.881015391708e-2 4.526819233015e-2 1.729827562183e-1 -1.096954843590e-1 1.875194987950e-2 -1.638446871960e-1 2.534595743812e-2 -2.363472192313e-2 5.079698941006e-2 -6.689613731801e-2 1.148309818003e-2 -8.702233451532e-2 8.923276712783e-4 1.392717972095e-2 1.378702205997e-1 -8.633302203067e-2 -7.956571098219e-2 4.835858451733e-2 -1.384129178599e-3 -5.096604304927e-2 1.215230775269e-2 -5.515965775148e-2 1.212556643364e-2 2.452631606854e-2 3.887988707117e-2 -2.578882850094e-2 3.561551696373e-2 -6.567692857642e-4 6.218939436857e-2 5.112278801882e-2 -8.332632339604e-2 
6.043700171842e-2 2.400074096340e-2 -8.275488573824e-3 -2.439949307140e-2 3.673638146446e-2 -1.642648378838e-1 5.456342904470e-2 -8.275034322230e-2 7.595673948558e-2 3.312806138447e-2 -8.584995994586e-2 8.776178244568e-3 1.662308715095e-2 6.243991064265e-2 7.948794720493e-2 -1.061438551736e-1 1.628614578054e-2 -1.108603492133e-1 5.875338384326e-2 1.142119254961e-1 1.737564242545e-2 4.360520525111e-3 1.646208421443e-2 5.159243211319e-2 -3.182673708707e-2 1.564928092242e-2 -7.924952446605e-2 -4.677943183550e-2 -9.827953204235e-2 8.158352706315e-2 -2.822162911801e-2 9.479113878342e-3 9.946710985060e-3 1.000950572234e-2 -7.794282070592e-2 8.027653008446e-2 -3.179258449707e-2 -5.267557980490e-2 -1.729415914686e-1 1.354712029310e-2 -7.727828189937e-2 2.062208337863e-2 -4.402556899896e-2 1.930712896395e-2 4.414375035156e-2 -3.434185279130e-2 -1.216771682969e-1 2.683650446967e-2 -7.344666245829e-2 8.023969974541e-2 -1.449097116802e-1 8.397785361617e-2 -1.526531277155e-2 6.823376732879e-2 4.562273402502e-2 
-8.107266952700e-2 -1.266081628279e-1 -1.429611182162e-2 -4.224391764119e-2 3.667678356536e-2 -4.359787178777e-2 1.271184251760e-1 -2.159958469114e-2 2.727782884008e-2 -9.234886005613e-2 -3.231650626036e-2 1.761179502565e-2 7.207533292397e-2 9.153092006518e-2 1.963842914614e-2 -1.216128851393e-1 -1.132274344442e-1 -6.667380784499e-2 8.120216955091e-2 1.933496947839e-2 1.882559963307e-2 -5.112737624298e-2 2.079854834877e-2 2.854316184791e-2 1.150465025052e-1 2.675350519248e-2 2.043080615652e-2 6.913674192596e-2 -1.028467023069e-1 4.123555993162e-2 -1.437275709843e-1 4.382800905936e-2 -2.032915099336e-2 4.466145256144e-3 -1.209900875330e-1 6.291037980106e-3 -7.551429823210e-3 1.515407995010e-1 6.334598140362e-2 1.357551767177e-1 -8.039182664597e-2 -3.420411506903e-2 -3.328204067312e-2 6.563710305198e-2 8.961642246548e-2 1.199144357920e-1 -8.163376828892e-2 1.910014422078e-2 -1.032019786504e-1 1.708252498418e-1 5.255599185350e-3 4.200495248283e-2 -4.631953642645e-2 -2.267129625905e-2 8.440277264737e-2 
3.646551479289e-2 -1.454819156789e-2 -2.437632860166e-3 -9.080628723586e-3 -3.313432514480e-2 -3.879986671417e-2 -2.252866573830e-2 1.599029375071e-3 9.810160851536e-3 -2.558384345076e-2 -2.898928987686e-2 -5.570442603017e-2 -6.626402596569e-2 -8.792708663917e-2 9.310574132423e-2 -2.185996982059e-1 -1.155614768226e-1 5.248241638260e-2 1.654750732926e-1 -2.812725186820e-1 -5.387478414024e-3 -1.282063473570e-1 9.242001375468e-2 -1.079623139919e-1 -1.952487242692e-2 -6.369828941622e-2 -1.333862545299e-2 2.276958210574e-3 -2.650581932629e-2 -4.360038071669e-2 7.952220766482e-2 -4.062604828118e-3 -1.563664107236e-2 1.862611590304e-3 2.771054929697e-2 -3.450551915010e-2 2.751221274814e-2 -1.306893434599e-2 -6.637031789780e-2 -9.000679537067e-2 -2.893442097603e-2 -2.583507763788e-2 5.306059370783e-4 2.844039470056e-2 2.034085160924e-2 -8.682223684224e-3 7.688797732185e-2 6.936291465237e-2 5.604587358876e-2 -1.251743473623e-2 5.247163297485e-2 -6.093782619666e-2 2.843642067675e-3 -6.724449126920e-2 
-1.448276159408e-1 1.318881894760e-2 1.127430020752e-1 -1.346736308606e-1 -5.597135099711e-2 4.116596814285e-2 -7.090677754869e-2 -9.525917070906e-2 -9.976769114876e-2 4.210111696017e-2 4.595355150190e-2 -3.351606852442e-2 -8.613060226138e-2 -1.402317428917e-2 -1.562878200023e-1 -3.888350854130e-2 1.555147088100e-2 8.134931170470e-2 2.792594189836e-2 -7.717191211216e-2 -1.233918068941e-1 -4.505444504451e-2 -1.266350925818e-1 2.318634600730e-2 6.598047866021e-2 -4.529670945473e-2 5.023134898191e-2 -2.150636344990e-2 6.129667514048e-2 -1.559726492921e-2 1.568308520387e-1 -7.753034862680e-2 -2.269134682503e-2 1.676060179589e-1 3.662025223837e-2 2.878332059404e-2 9.756634764739e-2 1.932237109689e-1 8.335513633849e-2 -5.877369096915e-2 1.439648030252e-2 -4.835241132313e-2 9.485517243593e-3 -2.122730471509e-2 -1.934850054648e-2 1.638179561812e-1 -2.582540197555e-2 -3.556430071207e-2 -1.065254438822e-1 -3.132142984229e-2 -4.683165166907e-3 5.187403977930e-2 -4.764063153590e-2 3.299717367555e-2 9.510504616601e-2 
-4.744626052396e-2 -5.743067907551e-2 -9.485603128260e-2 6.997983002212e-2 1.991156739881e-1 -6.619661685297e-2 5.289190528425e-3 -4.560340002871e-2 -6.679821173382e-2 -4.938892907993e-3 -5.512873397268e-2 9.324002206077e-2 1.629439245032e-2 1.988311996115e-3 -1.691249077049e-1 -2.272966291018e-2 2.062271539223e-2 7.797566250459e-3 -3.415833135503e-2 5.797408426070e-2 8.374220881241e-2 -7.387685167223e-2 2.096509127699e-2 3.715700273772e-2 2.049274092202e-2 8.986027860585e-2 -3.534967545517e-2 3.514265582621e-2 -2.439801115160e-2 1.915987422937e-2 6.870754055759e-2 5.885442204289e-2 1.119648357665e-1 -4.649797846116e-2 2.601871712492e-2 6.343413091540e-2 6.114844831843e-2 1.151854546845e-1 1.036099153921e-1 -2.758850592997e-2 1.366507637537e-2 -4.950268111006e-2 4.520754802962e-2 5.823557020829e-2 -2.679722016581e-3 9.168463092832e-3 1.426709781673e-3 -8.511068032451e-2 -1.434886343928e-1 6.165044388347e-2 2.518102211497e-3 7.303514774722e-2 -1.923939544657e-2 6.093884517896e-2 6.110385925468e-3 
-6.996091114514e-2 -9.167246538342e-2 -2.139788821442e-2 1.247756545778e-2 -2.806432150590e-2 -1.934394293684e-3 -1.209621720562e-2 -5.278153689659e-2 4.204732909495e-2 -1.404908755165e-2 3.769900876649e-2 -2.504947036713e-3 3.558575323060e-2 -1.015515250682e-1 -5.982428658117e-2 -2.228975529022e-2 9.270290597530e-2 -9.002278154775e-3 5.902431790491e-2 -9.866856467492e-2 9.044395417580e-3 -7.517657189214e-2 5.543274635794e-2 2.255559263888e-2 5.409703831693e-2 -7.689574050097e-2 3.934768483032e-2 -1.098591600631e-2 3.960960674099e-2 -5.744244914049e-3 5.034736349343e-2 -3.821819873138e-3 -2.802930962167e-2 -4.119517800321e-2 2.719505818328e-2 1.220759157773e-2 -3.844051566560e-2 4.250319001670e-2 4.576799869151e-2 1.088572154783e-1 -9.509394296265e-3 -3.408782196864e-3 -1.874316850857e-1 8.498655115995e-2 -8.093339804790e-3 7.909438717976e-2 -4.756659679625e-2 3.610000205038e-2 -1.805271142620e-1 6.984958084128e-4 3.256265928571e-2 3.947166386104e-2 -5.595264476113e-2 1.733360736141e-1 -1.369978444475e-2 
1.186559019398e-3 6.612144494133e-2 -1.281468691952e-1 -3.472365575959e-2 1.181488817480e-1 -1.399860245153e-1 1.741341431805e-1 2.772803472121e-1 -3.334369346003e-2 -1.833836515683e-1 -2.734540464034e-2 6.641585875416e-2 7.670336837639e-2 1.239406452107e-2 -3.344882792059e-2 -1.012046778511e-2 -4.635416118752e-2 -7.135016517613e-2 -2.449491691644e-2 -1.481070896936e-4 1.135351325080e-1 3.938130351919e-2 -5.356027906203e-2 9.876393377007e-3 1.087240327400e-1 1.775751225378e-1 -1.145441389469e-1 9.142697612732e-2 -1.091585017836e-2 7.034452933916e-2 -3.059942543220e-2 -1.669532051460e-2 5.767423311928e-2 -8.183209966191e-2 1.201651358837e-3 -1.651202194113e-2 1.440002037996e-2 -5.884700485217e-3 -1.867307641392e-2 -6.443663708037e-3 -4.551896287083e-3 -1.516783765558e-2 -1.159417603316e-1 -2.166021210917e-2 1.541955478461e-1 2.125420130659e-1 -2.650817278352e-1 -6.078056753341e-2 -4.708796067187e-2 -1.274601830763e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.400151522411e-2 5.155242044435e-2 -5.522842345131e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.812725186820e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.681783595464e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.812725186820e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018109655300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917360841332e-1 5.103894675581e-1 4.596733278902e-1 7.577589888259e-1 4.539068892688e-1 5.070250554950e-1 1.824070375454e-1 4.907198787444e-1 4.939209477062e-2 3.347775320875e-2 4.770818644527e-3 3.085380414444e-2 4.599845507083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018517062333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975969155715e-1 5.067123069379e-1 4.645860268659e-1 7.602459339138e-1 4.558140428431e-1 4.768201753361e-1 1.831897085428e-1 5.112703106929e-1 4.592784041610e-2 2.685801251906e-2 5.081187246727e-3 3.529687033795e-2 4.911773110894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988091417872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875534908473e-1 5.872432035262e-1 3.911659301732e-1 5.885994326470e-1 3.925301796242e-1 5.405314761665e-1 2.994426541202e-1 5.129476647564e-1 5.072526409214e-2 6.283532002990e-2 5.874047908232e-2 5.943849174231e-2 5.633783106411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033852654562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.135266281844e-1 4.998927365635e-1 4.620052029771e-1 7.660311901003e-1 4.858719809903e-1 5.034604524537e-1 1.828911488031e-1 4.607074215954e-1 4.908361765272e-2 3.023678336266e-2 9.432769914804e-3 2.556279983250e-2 4.514992213189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014184463762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939232237371e-1 5.097596716263e-1 4.511639327770e-1 7.615360015564e-1 4.616569463373e-1 5.067090827210e-1 1.830349973524e-1 4.855210242224e-1 4.787155043836e-2 3.208506101152e-2 5.334591327619e-3 2.882472305626e-2 4.676365759845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990743305212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972007238584e-1 5.827457723934e-1 3.958361813567e-1 5.921742948097e-1 3.973976779879e-1 4.963428584747e-1 2.911626682204e-1 5.546836711760e-1 5.640143332546e-2 5.696475445333e-2 5.911735650477e-2 6.138039467294e-2 4.933551797874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981336841356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942319700972e-1 5.857807205078e-1 3.954614243897e-1 5.803712107060e-1 3.854224505185e-1 5.058750643930e-1 2.878369628747e-1 5.638125091049e-1 5.317782926674e-2 5.064659619389e-2 6.519594960647e-2 6.408313059894e-2 4.944102309836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019155708626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885473151795e-1 5.117695003454e-1 4.565456746410e-1 7.641871101782e-1 4.634247202421e-1 4.996783406352e-1 1.863733043543e-1 4.847362115523e-1 4.769990534131e-2 3.282057817812e-2 6.042300271250e-3 3.005968461868e-2 4.727106308845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989419948119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767575449799e-1 5.195823137427e-1 4.508818128851e-1 7.549302315062e-1 4.346476371632e-1 5.017901570146e-1 1.770495674378e-1 5.107439135813e-1 4.761155462292e-2 3.186689151810e-2 2.636520255319e-3 3.399882167370e-2 4.692298173776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996882140650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743946348451e-1 5.212105374767e-1 4.411887484279e-1 7.501187530840e-1 4.506763137947e-1 5.057405910197e-1 1.810399435320e-1 5.046789627719e-1 4.657806307965e-2 3.511288680019e-2 3.137154665327e-3 3.442186480763e-2 4.858368634533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007456168186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922909458916e-1 5.117131083472e-1 4.303584051885e-1 7.460997706397e-1 4.726380782014e-1 5.147587799935e-1 1.877485968604e-1 4.862133151964e-1 4.631340338715e-2 3.480625555486e-2 6.375440507785e-3 2.884669173772e-2 4.929337667940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972991250941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913076663510e-1 5.859949477509e-1 3.961031163759e-1 5.732732210117e-1 3.829882539276e-1 5.467751397320e-1 2.929069277978e-1 5.259004713068e-1 4.948127127947e-2 5.804098395333e-2 6.676879130670e-2 5.206364806721e-2 5.138681208051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020488610776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963894513002e-1 5.079986877491e-1 4.594847810151e-1 7.667552131108e-1 4.537597586604e-1 5.039208150697e-1 1.784611692822e-1 4.920668597535e-1 4.864594003873e-2 3.271464236982e-2 3.806065998077e-3 2.960234765101e-2 4.688287877712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019897680359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970119778937e-1 5.072196515058e-1 4.629383895736e-1 7.570998029688e-1 4.588177649349e-1 4.797674835636e-1 1.838502106948e-1 5.106413703825e-1 4.534776229202e-2 2.716035630334e-2 4.833031240082e-3 3.594707627452e-2 4.926280273125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991402607852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883157268602e-1 5.859687368494e-1 3.855325997512e-1 5.886707900622e-1 3.952227568753e-1 5.437299574071e-1 3.029645894261e-1 5.107212393953e-1 5.101918946569e-2 6.297047692088e-2 5.957501442835e-2 5.967385774358e-2 5.703767266723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039012071912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083469463583e-1 5.026702742989e-1 4.646934734913e-1 7.707079917468e-1 4.848717117312e-1 5.002754455725e-1 1.853124756654e-1 4.613422506331e-1 4.882487418582e-2 3.066539989572e-2 9.410566371797e-3 2.564226509221e-2 4.624839686893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013567676685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961287654166e-1 5.088923243321e-1 4.560956844094e-1 7.592317700048e-1 4.624850672789e-1 5.044990161160e-1 1.813272189105e-1 4.839912264882e-1 4.756243186542e-2 3.298878614342e-2 5.186600304161e-3 2.845120685891e-2 4.672757855670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998550571622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938295036985e-1 5.843287376650e-1 3.893548765990e-1 6.001794406254e-1 3.949537522095e-1 4.996582751270e-1 2.937084980680e-1 5.536179700065e-1 5.867138263604e-2 5.951409162772e-2 5.836029393878e-2 6.227872072232e-2 5.009502869835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973853599524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943067009168e-1 5.859887664118e-1 4.011391472797e-1 5.684535092969e-1 3.876941795315e-1 5.060193948646e-1 2.882102071179e-1 5.644589264718e-1 5.142147033769e-2 4.672542745508e-2 6.736374302623e-2 6.336724873594e-2 4.870487807782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012713092826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851422431958e-1 5.131548712087e-1 4.569562739813e-1 7.557992456480e-1 4.548318279112e-1 5.040652039997e-1 1.909864420960e-1 4.891834499720e-1 4.838160074766e-2 3.147942775693e-2 6.451901842369e-3 2.958578928990e-2 4.669481517704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997974049027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772694767675e-1 5.192922026712e-1 4.506205633366e-1 7.612658886402e-1 4.437783347951e-1 5.044560286870e-1 1.739719792446e-1 5.034193158662e-1 4.811043476289e-2 3.234390293685e-2 1.923128580474e-3 3.470577686283e-2 4.681701587546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999927496157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816434674961e-1 5.167092818925e-1 4.441412839543e-1 7.592998079242e-1 4.516181547936e-1 5.005485043604e-1 1.765896238499e-1 5.043285663667e-1 4.573832982845e-2 3.344851794935e-2 2.685594146446e-3 3.450586337103e-2 4.867050022373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993828657831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759600327755e-1 5.201687714348e-1 4.353658811352e-1 7.494057731526e-1 4.492198483890e-1 5.087241836291e-1 1.796893533003e-1 5.077637026482e-1 4.584054972823e-2 3.407562711164e-2 2.477691970928e-3 3.561809507038e-2 4.951914748531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014505582924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941082735645e-1 5.091887700387e-1 4.428791208312e-1 7.615191164421e-1 4.733196921101e-1 5.113020131978e-1 1.828933056785e-1 4.786402733210e-1 4.749420023978e-2 3.256012249305e-2 6.191847566735e-3 2.736974170158e-2 4.703910573874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012923356009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967675209724e-1 5.084147833035e-1 4.472660968190e-1 7.468867856413e-1 4.671849179249e-1 5.056350269894e-1 1.888006262365e-1 4.887842685803e-1 4.745235283422e-2 3.443776059982e-2 6.036135921870e-3 2.770165295789e-2 4.755542722747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024131684469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959345222589e-1 5.072886357020e-1 4.680626788774e-1 7.711407036040e-1 4.542689301683e-1 4.763263604114e-1 1.793275980637e-1 5.094732534122e-1 4.634194551464e-2 2.643633957726e-2 4.874951035820e-3 3.548115210972e-2 4.917461373351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985271891259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901051641417e-1 5.886910134745e-1 3.862790285607e-1 5.738839339437e-1 4.090249189341e-1 5.471349582558e-1 2.933728706510e-1 5.145305428360e-1 4.887322930298e-2 6.207499506794e-2 6.370532603026e-2 5.425412202662e-2 5.334178803337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976192032100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859658607573e-1 5.914522669329e-1 3.899541067900e-1 5.835732290497e-1 3.792501696349e-1 5.493069659860e-1 2.847065367258e-1 5.306123342181e-1 5.107291083578e-2 5.740043029139e-2 5.951219152119e-2 6.069345127309e-2 5.269157808384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979323167556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932331544944e-1 5.838085144876e-1 3.862206719506e-1 5.863067921880e-1 3.972371276430e-1 5.453788642396e-1 2.918620068844e-1 5.164145106400e-1 4.942367644160e-2 5.948043851447e-2 6.382237990574e-2 5.325913834990e-2 5.287589181642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988257235117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905233088784e-1 5.846468036671e-1 3.972383413019e-1 5.798416454476e-1 3.920725384142e-1 5.382020476634e-1 3.030211933462e-1 5.163647965733e-1 5.141603217157e-2 6.218329610035e-2 6.189467335149e-2 5.730776523440e-2 5.354479296725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035561175064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112174189560e-1 5.014854853460e-1 4.693965388809e-1 7.732656558912e-1 4.678491514940e-1 4.750313085544e-1 1.765374620364e-1 5.000481062327e-1 4.683664509192e-2 2.666725013745e-2 7.866536909622e-3 3.070055347804e-2 4.865906205545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998545661798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740862002515e-1 5.192158843018e-1 4.443144959960e-1 7.521296120706e-1 4.469160128368e-1 5.002322979985e-1 1.841539578298e-1 5.079379659411e-1 4.677007070061e-2 3.482479940229e-2 2.190517026031e-3 3.751641015686e-2 4.825743728631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995487297414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765155503883e-1 5.188251990541e-1 4.497164248627e-1 7.523808625481e-1 4.342379860222e-1 5.026104581533e-1 1.805611760403e-1 5.136471827829e-1 4.742865560430e-2 3.378995028063e-2 2.684285683123e-3 3.573933974477e-2 4.735022624893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012932068431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887487191323e-1 5.126374045073e-1 4.428688860141e-1 7.503696331730e-1 4.696784467511e-1 5.151742575076e-1 1.883949821938e-1 4.805683524063e-1 4.955328847420e-2 3.502999178616e-2 5.822832487220e-3 2.814044731051e-2 4.594482668742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010250336411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910657675619e-1 5.113644749021e-1 4.451176093721e-1 7.574445404903e-1 4.648974045292e-1 5.140692274240e-1 1.833253046769e-1 4.801016338309e-1 4.983530324667e-2 3.391709295914e-2 5.426262918637e-3 2.810729426780e-2 4.557842023114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973957174877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904301657331e-1 5.885037343872e-1 3.853799488946e-1 5.744426461948e-1 3.870269202266e-1 5.514602374880e-1 2.899591012294e-1 5.284166269970e-1 5.014381876004e-2 5.888358759138e-2 6.632868323520e-2 5.192611218642e-2 5.105559195301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997732266825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793527301366e-1 5.168432685410e-1 4.561139373382e-1 7.524337301051e-1 4.435239232910e-1 5.011598404255e-1 1.840218971476e-1 4.984269753800e-1 4.868282920954e-2 3.601897717325e-2 3.312166742807e-3 3.251503360137e-2 4.532695773297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997616423669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789026495431e-1 5.172782039790e-1 4.448785415942e-1 7.632250478412e-1 4.473358756285e-1 5.007383213309e-1 1.757470775770e-1 5.055059711653e-1 4.685782079193e-2 3.295689314388e-2 2.528402802475e-3 3.424964898808e-2 4.741196928351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998388332749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776575715352e-1 5.186695825103e-1 4.415997835981e-1 7.567266229435e-1 4.513494457918e-1 5.059727227213e-1 1.767315640160e-1 5.042297970863e-1 4.667857667804e-2 3.490135528163e-2 2.168140688421e-3 3.371753943412e-2 4.798563046449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997011334453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803968064252e-1 5.173460917892e-1 4.515224179767e-1 7.600831513767e-1 4.391770139161e-1 5.022881995601e-1 1.745402197953e-1 5.071071465669e-1 4.783519864307e-2 3.522094669495e-2 2.060925838530e-3 3.283608581632e-2 4.659713005371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001839581415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814528270672e-1 5.156933370245e-1 4.487468579140e-1 7.682210712204e-1 4.464451409614e-1 4.974298908526e-1 1.723393588183e-1 5.062532349573e-1 4.635093403905e-2 3.542201130365e-2 2.030007667325e-3 3.359106332040e-2 4.786384626905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997707502866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835170827889e-1 5.154796442581e-1 4.481868173984e-1 7.646971470575e-1 4.477779673958e-1 5.080340874842e-1 1.677751862004e-1 4.979093069156e-1 4.841217221298e-2 3.576132431805e-2 1.936444796782e-3 3.269245311338e-2 4.552786892542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000047022342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856217220725e-1 5.143658115647e-1 4.467465755364e-1 7.705743369012e-1 4.518471445929e-1 5.071375451704e-1 1.666017829951e-1 4.938034524343e-1 4.863504544155e-2 3.572595076096e-2 1.707230217516e-3 3.191992181809e-2 4.536050283627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992189945047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763155860897e-1 5.185402815008e-1 4.490449584804e-1 7.463723108049e-1 4.436241566417e-1 5.073266160645e-1 1.870342859481e-1 4.980274644680e-1 4.925773878153e-2 3.605254574108e-2 2.889708304727e-3 3.192461727762e-2 4.577967494372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013829665161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910160667323e-1 5.106789699927e-1 4.757190056111e-1 7.517172371206e-1 4.401912427365e-1 4.684643715840e-1 1.910465692018e-1 5.230466920610e-1 4.579918169011e-2 2.531311391877e-2 6.551468792291e-3 3.562190283704e-2 4.866384288230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999146446080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766439954307e-1 5.187468913005e-1 4.447846891275e-1 7.606377270132e-1 4.455054592635e-1 5.033817985858e-1 1.759173792436e-1 5.071550421690e-1 4.730321337268e-2 3.336211936960e-2 1.936247881509e-3 3.617505244299e-2 4.759683087940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993471103033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807814793211e-1 5.181002480864e-1 4.498993930327e-1 7.475461059170e-1 4.469782724197e-1 4.980120373104e-1 1.821665560674e-1 5.064055126693e-1 4.691854375084e-2 3.234507419722e-2 3.908933150662e-3 3.317644216714e-2 4.723250494336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015967374411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995186217419e-1 5.050264498210e-1 4.921819923913e-1 7.442091420466e-1 4.461318383609e-1 4.541867867515e-1 1.972864359223e-1 5.161123892934e-1 4.531826751933e-2 2.496571940301e-2 8.561712802130e-3 3.494427487677e-2 4.752374348078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994780303656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744461319757e-1 5.198676816643e-1 4.439253244356e-1 7.442527768453e-1 4.387039423067e-1 5.117192008706e-1 1.881488866324e-1 5.060060290633e-1 4.907373898944e-2 3.686396144661e-2 2.825324605237e-3 3.293808496313e-2 4.600921985809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991629900704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776949314801e-1 5.203565337072e-1 4.421517240650e-1 7.509799797897e-1 4.448543697756e-1 5.036730189682e-1 1.775978842019e-1 5.102562585363e-1 4.746363762401e-2 3.238498391370e-2 2.566824585694e-3 3.379410489215e-2 4.785564916413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998262756732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756657134248e-1 5.197928975698e-1 4.507714596756e-1 7.507074229287e-1 4.401057010298e-1 4.998430778989e-1 1.795865826906e-1 5.132474123953e-1 4.704970743656e-2 3.214305551458e-2 2.707151325135e-3 3.876175089240e-2 4.788082394992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025980375846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057899238452e-1 5.001438315374e-1 4.791927182918e-1 7.770193774386e-1 4.540498954487e-1 4.639715101465e-1 1.767858588050e-1 5.072223848984e-1 4.571807220101e-2 2.647594741750e-2 6.322888591671e-3 3.534095101910e-2 4.794701620465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997692436648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759007333433e-1 5.194811811013e-1 4.412409956268e-1 7.554615337820e-1 4.429272568964e-1 5.099414345892e-1 1.796601870091e-1 5.086072381659e-1 4.747319124997e-2 3.492441749520e-2 1.840194320310e-3 3.270352841544e-2 4.753054465269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995339432642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822471903440e-1 5.161920267015e-1 4.437496583288e-1 7.628292458702e-1 4.456458958810e-1 5.047243534867e-1 1.739099254680e-1 5.037977526814e-1 4.763802813591e-2 3.338971389121e-2 2.251509425879e-3 3.218503106553e-2 4.677910136178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003445593986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830751858505e-1 5.154697929397e-1 4.535285929136e-1 7.546882828049e-1 4.461233495405e-1 5.003673414715e-1 1.764225415510e-1 5.053680495357e-1 4.804075554561e-2 3.327991938883e-2 2.916376600739e-3 3.739446585515e-2 4.677093998775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023517939959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044282473673e-1 5.030978702299e-1 4.846471350980e-1 7.594511773754e-1 4.545739729246e-1 4.604578717479e-1 1.858367112851e-1 5.102575423796e-1 4.517881047787e-2 2.531561051672e-2 7.166572065831e-3 3.513000666046e-2 4.797641183010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996952382411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787917289033e-1 5.178792617779e-1 4.478660747574e-1 7.536597388002e-1 4.451481468740e-1 5.070179862571e-1 1.787263173167e-1 5.026063710377e-1 4.841628608467e-2 3.521783145030e-2 2.832431051493e-3 3.245481196468e-2 4.633539613556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993203311378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796412546895e-1 5.182867476140e-1 4.427407426287e-1 7.586721232898e-1 4.449863879879e-1 5.050227339107e-1 1.725634524715e-1 5.089037851701e-1 4.688710441629e-2 3.299913562522e-2 1.928840018646e-3 3.266029462964e-2 4.791070892583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993488657449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777436724179e-1 5.191371249647e-1 4.466259886472e-1 7.536366359252e-1 4.440775882698e-1 5.007095848535e-1 1.790805761403e-1 5.079641930340e-1 4.745251078661e-2 3.281319056573e-2 3.201307433269e-3 3.391094917584e-2 4.713533523505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995371548837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755786557338e-1 5.184789333949e-1 4.544398884552e-1 7.478533763611e-1 4.448128101796e-1 4.982620415716e-1 1.886447639476e-1 5.000717639074e-1 4.841355769554e-2 3.579129444406e-2 4.324886003661e-3 3.313815357862e-2 4.556142356383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010604575318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902793702385e-1 5.108102022170e-1 4.692723898709e-1 7.598411676354e-1 4.413764739070e-1 4.716219979090e-1 1.851268847861e-1 5.208892034650e-1 4.593170806823e-2 2.601880175917e-2 6.007091356988e-3 3.484239272166e-2 4.858689138276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996955570966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782052003179e-1 5.183565329536e-1 4.445462645862e-1 7.535700193448e-1 4.491695617358e-1 5.072700198146e-1 1.778614160438e-1 5.026384981653e-1 4.786182317751e-2 3.419632314290e-2 2.685980308751e-3 3.409455559857e-2 4.649937577605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996891145221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793901272080e-1 5.180983884223e-1 4.446176434753e-1 7.653692151031e-1 4.478685055845e-1 5.068801838488e-1 1.708456208868e-1 5.012205470124e-1 4.827581420584e-2 3.384920420120e-2 1.861990399604e-3 3.208383981413e-2 4.653006505940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001518285215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757617877214e-1 5.197670580096e-1 4.534248433950e-1 7.574616631739e-1 4.456173814593e-1 4.933510245652e-1 1.817198250943e-1 5.068648064233e-1 4.615276053350e-2 3.547763661119e-2 3.171195194466e-3 3.455231826788e-2 4.819598476566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002571212244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820329522163e-1 5.158180714976e-1 4.464421596271e-1 7.603932108863e-1 4.506657186748e-1 4.982928599498e-1 1.761395598044e-1 5.057883791204e-1 4.644568072665e-2 3.370215251092e-2 2.574163105579e-3 3.628693815980e-2 4.798936596414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994024141184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758962369345e-1 5.197389816093e-1 4.426733201600e-1 7.500590304757e-1 4.386858324528e-1 5.097468762542e-1 1.812335670085e-1 5.079891831837e-1 4.847602320363e-2 3.429754490455e-2 2.449114071039e-3 3.610400982690e-2 4.667442109944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017209799595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923180883293e-1 5.106566593046e-1 4.409184540295e-1 7.577142464973e-1 4.779602321026e-1 5.113383791730e-1 1.869697108505e-1 4.773079301137e-1 4.788015972293e-2 3.423331807639e-2 6.012435753548e-3 2.677954670754e-2 4.712063893418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982490357969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889538285065e-1 5.882106863966e-1 3.808261867225e-1 5.759465870521e-1 3.989634467455e-1 5.525463018262e-1 2.965125373306e-1 5.183870963822e-1 5.008523069330e-2 6.193012445227e-2 6.481771973946e-2 5.239722127140e-2 5.291339085059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016577137631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889114874373e-1 5.121503672052e-1 4.730793024412e-1 7.596348955833e-1 4.450930581368e-1 4.725082474343e-1 1.844679365940e-1 5.160479257128e-1 4.601167538538e-2 2.535196596395e-2 5.808415855293e-3 3.885934953819e-2 4.865251034315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015727405306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905035990339e-1 5.124770562361e-1 4.756515593883e-1 7.602776639917e-1 4.337782325557e-1 4.720012889247e-1 1.784648851805e-1 5.270398737491e-1 4.643427951006e-2 2.592811299795e-2 4.717325835471e-3 3.926104796257e-2 4.919247993957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981380139732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892471523563e-1 5.867077377131e-1 3.894391606491e-1 5.870250416440e-1 3.818557274436e-1 5.468638367167e-1 2.941089376686e-1 5.238885403897e-1 5.178352248421e-2 5.923805007335e-2 6.073351053102e-2 5.656076525240e-2 5.392815680958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014705029286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948154928588e-1 5.081535686913e-1 4.397049820128e-1 7.591976336938e-1 4.690885443077e-1 5.130040418270e-1 1.865091099172e-1 4.832410873495e-1 4.760496303371e-2 3.359657302603e-2 5.445511574958e-3 2.731078897017e-2 4.703273202282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010859944466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912550519620e-1 5.094387423646e-1 4.570236464883e-1 7.622727771093e-1 4.447583814740e-1 5.043931132543e-1 1.832427564533e-1 4.962156757723e-1 4.906205256731e-2 3.188206125974e-2 5.747715278945e-3 2.933980005267e-2 4.622817042982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996218888536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745868989079e-1 5.208183839906e-1 4.357360711396e-1 7.527820062833e-1 4.521871829020e-1 5.097795804343e-1 1.774570987266e-1 5.073251859711e-1 4.649728241291e-2 3.406188209450e-2 2.289156860048e-3 3.388818062000e-2 4.880997819293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994847574911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755831530108e-1 5.195096135699e-1 4.360074717718e-1 7.564540390680e-1 4.532329335471e-1 5.091980206114e-1 1.763912725902e-1 5.042007506852e-1 4.610657492732e-2 3.413096415211e-2 2.592579637460e-3 3.294448544013e-2 4.849571589986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016800304374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963878774033e-1 5.091931301618e-1 4.628734273307e-1 7.548552838763e-1 4.481949912692e-1 5.105873481872e-1 1.816945789330e-1 4.893921585178e-1 5.023810220195e-2 3.450131287051e-2 4.671542712411e-3 2.839235692880e-2 4.581819398127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037709565902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081110239567e-1 5.061386074997e-1 4.701915118804e-1 7.640035025888e-1 4.966464671331e-1 4.989954170133e-1 1.792027707227e-1 4.531247858999e-1 4.923982720050e-2 3.013641848724e-2 1.125217521401e-2 2.489754862529e-2 4.576950968036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977798200208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893862212026e-1 5.899511218604e-1 3.890835944414e-1 5.695278644655e-1 3.970257885356e-1 5.207907746825e-1 2.855087164882e-1 5.572391886908e-1 5.306075671588e-2 5.080725320522e-2 6.391862801005e-2 6.254892040454e-2 4.894937150575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995942038745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955140434989e-1 5.855353371387e-1 3.947890166997e-1 5.856429574372e-1 3.980906163347e-1 5.095756515015e-1 2.944320618908e-1 5.476472972454e-1 5.703604995845e-2 5.862527309822e-2 5.868330465064e-2 6.193949203240e-2 4.843093725793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023639230623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019540618842e-1 5.069243050451e-1 4.655324337018e-1 7.520897090871e-1 4.593642165024e-1 5.021098135894e-1 1.839639702053e-1 4.868710591727e-1 4.956085426877e-2 3.331247451422e-2 5.214988196000e-3 2.986593919821e-2 4.687540525808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988466539616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980651526790e-1 5.822624240866e-1 3.992616811932e-1 5.965270210632e-1 3.816137858582e-1 5.363004870027e-1 2.930274313066e-1 5.223542162342e-1 5.225209264475e-2 5.659634512996e-2 5.681968071929e-2 5.894159886265e-2 5.444462283574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973959777387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879138497426e-1 5.893907527008e-1 3.901099167392e-1 5.472514599226e-1 4.127088378114e-1 5.421440904175e-1 3.055145118772e-1 5.157652718887e-1 4.669131870254e-2 6.275974763978e-2 6.858999092444e-2 5.186121610591e-2 5.325881291406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022158386978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035051096100e-1 5.031104992214e-1 4.725092582203e-1 7.617788308249e-1 4.553820815852e-1 4.711579669720e-1 1.849074347079e-1 5.071011673599e-1 4.596420373251e-2 2.611626348747e-2 6.464839458983e-3 3.548918636595e-2 4.867154543109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993598975442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801233928613e-1 5.170007567895e-1 4.588890881701e-1 7.527689451396e-1 4.411448154433e-1 4.912185020944e-1 1.811490090123e-1 5.066022760715e-1 4.746752138435e-2 3.053791846484e-2 3.941608302966e-3 3.628828519952e-2 4.646685650858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978580382043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870084424922e-1 5.910758878645e-1 3.830978300341e-1 5.668427486852e-1 4.130697503449e-1 5.480839087388e-1 2.892924202745e-1 5.207607532339e-1 4.700277047442e-2 6.149859603923e-2 6.565443574507e-2 5.078441642955e-2 5.440842168646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995724258471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020748566090e-1 5.799420245287e-1 4.042166613224e-1 5.901567610930e-1 3.944601123936e-1 5.316651296361e-1 2.961468529884e-1 5.161252789625e-1 5.121646061789e-2 5.736531571958e-2 5.979723576166e-2 5.853200565400e-2 5.402556318406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018963252387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015441121752e-1 5.039745877385e-1 4.980924556436e-1 7.497501327120e-1 4.506123282277e-1 4.469435004633e-1 1.943438546121e-1 5.130971056100e-1 4.498835662806e-2 2.394511869049e-2 8.612516174682e-3 3.572435246407e-2 4.733483124693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996292397249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841112610485e-1 5.164950742705e-1 4.504971986418e-1 7.549462095786e-1 4.522632289040e-1 4.955134848041e-1 1.776859532119e-1 5.018687310839e-1 4.681868306742e-2 3.191828148433e-2 3.464850414849e-3 3.356761171544e-2 4.714182902349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975297343018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847275946797e-1 5.907122156252e-1 3.965540891617e-1 5.643886863907e-1 3.931354550428e-1 5.418892734240e-1 2.978489737502e-1 5.263506993052e-1 4.838366466559e-2 5.863222194365e-2 6.596181467797e-2 5.401503411094e-2 5.269762024011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028214485525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026017833101e-1 5.083108212884e-1 4.385658305417e-1 7.632042476961e-1 5.060199183428e-1 5.154694949260e-1 1.798517931299e-1 4.538200630095e-1 4.848068815601e-2 3.128633011038e-2 1.061933865674e-2 2.375004035685e-2 4.623413600062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992879372520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779348547703e-1 5.177174320501e-1 4.550642844367e-1 7.435135233935e-1 4.370151618996e-1 5.040528410731e-1 1.889588429058e-1 5.020305464000e-1 4.932237086032e-2 3.532196263176e-2 3.677788709526e-3 3.282607140350e-2 4.544369198594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991047315395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759940696265e-1 5.201655172646e-1 4.459848329485e-1 7.507672208488e-1 4.450438239315e-1 5.045448854425e-1 1.789574279862e-1 5.054500972749e-1 4.766829161575e-2 3.330099454828e-2 3.137762282836e-3 3.325901849539e-2 4.677337312924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035071523593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139144245724e-1 4.999274836279e-1 4.630313631811e-1 7.542155842160e-1 4.832988161582e-1 4.993832754005e-1 1.943095152134e-1 4.666672554679e-1 4.845657057497e-2 2.844178119560e-2 1.148169325548e-2 2.662590656656e-2 4.531785416334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984844981157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819689188212e-1 5.891801639072e-1 3.920448948040e-1 5.771579311236e-1 3.917819932817e-1 5.384772497142e-1 3.064330676840e-1 5.180881028872e-1 5.032599331811e-2 6.266501342917e-2 6.139201081062e-2 5.905224555456e-2 5.627739582131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021984263771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039658305702e-1 5.038387512563e-1 4.756579711533e-1 7.535481039835e-1 4.573794305149e-1 4.671913412215e-1 1.901388928901e-1 5.076733022360e-1 4.565025855269e-2 2.583191642008e-2 6.989393869379e-3 3.558358227643e-2 4.853548882701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018094143011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976956779584e-1 5.062126234678e-1 4.666501047026e-1 7.531093165611e-1 4.529760544006e-1 4.910383249440e-1 1.953868556245e-1 4.927874636202e-1 4.794381353351e-2 3.010852938883e-2 7.411018065722e-3 3.119703361398e-2 4.557732713012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011882658371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918637806883e-1 5.090583944637e-1 4.591908398917e-1 7.544415444728e-1 4.444942162178e-1 4.954644018259e-1 1.953900241262e-1 4.983615585693e-1 4.811081635333e-2 3.083306009384e-2 7.069826534594e-3 3.137442886391e-2 4.622976626964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993482671020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956849519255e-1 5.808294893855e-1 3.915902155957e-1 5.928516820938e-1 3.982853019934e-1 4.814577158439e-1 2.974313692687e-1 5.665611877984e-1 5.475958104569e-2 5.242410554303e-2 6.355087327577e-2 6.565365924508e-2 5.240253800519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995247073744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.046375160198e-1 5.773463041906e-1 4.024813708189e-1 5.909469448192e-1 4.054387973873e-1 4.733146460029e-1 2.993580122238e-1 5.565995923725e-1 5.447720232168e-2 5.102822145222e-2 6.426088036974e-2 6.469065359014e-2 5.066693217532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006959682609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917512693782e-1 5.104958565635e-1 4.568532613246e-1 7.509448700411e-1 4.400840691801e-1 4.988413899178e-1 1.948821265000e-1 4.983367287450e-1 4.899333657307e-2 3.215933320130e-2 6.510746868106e-3 3.104880569804e-2 4.605788861865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017256104098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886893714880e-1 5.121138221216e-1 4.639310735009e-1 7.631510638573e-1 4.435343678359e-1 4.820279424673e-1 1.817723728706e-1 5.196695756629e-1 4.658026519637e-2 2.625889746420e-2 4.675835082199e-3 3.586395285342e-2 4.898756369763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997841551360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756936662125e-1 5.203865640239e-1 4.318484602268e-1 7.559994050403e-1 4.467103448297e-1 5.125011603754e-1 1.790063903553e-1 5.078729649171e-1 4.732018607143e-2 3.434702136207e-2 2.395037435472e-3 3.533172256504e-2 4.842862794455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996336527295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757632538662e-1 5.205562918826e-1 4.448418469754e-1 7.502591192136e-1 4.453573152461e-1 5.022068089519e-1 1.821328741041e-1 5.075381835281e-1 4.696831354836e-2 3.416936489827e-2 3.511551299990e-3 3.471322091035e-2 4.831838287056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016299658838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934774487073e-1 5.100938311119e-1 4.662993672882e-1 7.613575009787e-1 4.425875044077e-1 4.801873393918e-1 1.806410126084e-1 5.195169135227e-1 4.627197708949e-2 2.643954065105e-2 4.892608792698e-3 3.560096987793e-2 4.893364440988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994593351264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734864544849e-1 5.215574675027e-1 4.450796452647e-1 7.517968460389e-1 4.412711630444e-1 5.106197820379e-1 1.782279293066e-1 5.073463433620e-1 4.846807505786e-2 3.432821223596e-2 2.257202782356e-3 3.337556589197e-2 4.677866425353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992721468141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738002607253e-1 5.207901444941e-1 4.459469866771e-1 7.500172345718e-1 4.336705691771e-1 5.050288962292e-1 1.800846980396e-1 5.177816296417e-1 4.781956186599e-2 3.334522193159e-2 2.382833613471e-3 3.452704482814e-2 4.752638634604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996622749509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775052927344e-1 5.181722275997e-1 4.464649989427e-1 7.618712637836e-1 4.406547621557e-1 5.043421135377e-1 1.743489199034e-1 5.086663909161e-1 4.730360186814e-2 3.318043964674e-2 1.818541299191e-3 3.492248533209e-2 4.737171178933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998595346904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806072929583e-1 5.173351592766e-1 4.452053651211e-1 7.631929887656e-1 4.447377507193e-1 5.058716897222e-1 1.716738613404e-1 5.067455362335e-1 4.700740421204e-2 3.281808974846e-2 1.756822247093e-3 3.410875582975e-2 4.753463072967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019903373954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954172297188e-1 5.084023123822e-1 4.655691511483e-1 7.630940082555e-1 4.487261621507e-1 5.037084461624e-1 1.793937728099e-1 4.907580601153e-1 5.012564776722e-2 3.506004014027e-2 4.877329443406e-3 2.877164424947e-2 4.599956961051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993635360607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743589224225e-1 5.198606196353e-1 4.369066225190e-1 7.529175356992e-1 4.518657089056e-1 5.112031299054e-1 1.818415334825e-1 4.995852959217e-1 4.734478746413e-2 3.543751848282e-2 2.968288925065e-3 3.198957592260e-2 4.735582132082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016809807033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976499577256e-1 5.067316605900e-1 4.559692521536e-1 7.457476311162e-1 4.791949832721e-1 5.053201928106e-1 1.943682227302e-1 4.702228249912e-1 4.736123081105e-2 3.228453708312e-2 7.825278756186e-3 2.815157072004e-2 4.598246427305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997347662049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027290521873e-1 5.786518414883e-1 3.987561660290e-1 5.993364244629e-1 3.979289783724e-1 5.072563144578e-1 2.939080976199e-1 5.376237542392e-1 5.843680230337e-2 6.158970144186e-2 5.622279038275e-2 5.595779559664e-2 4.894994346722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019524624836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911343866717e-1 5.137036658452e-1 4.746027153581e-1 7.552331533700e-1 4.719084771179e-1 4.901006432776e-1 1.851960532668e-1 4.756575521723e-1 4.800957763442e-2 3.330733058693e-2 7.477627855245e-3 2.675419594933e-2 4.643924573069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975953919270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883481781423e-1 5.922243772098e-1 4.166574689973e-1 5.510226192174e-1 3.877484073061e-1 5.090490497384e-1 2.958153206059e-1 5.557814641568e-1 5.147844078916e-2 4.732969439217e-2 6.958981317513e-2 6.469656826549e-2 4.621251727356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986428229600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968505758231e-1 5.833434618949e-1 3.884870337882e-1 6.011515915508e-1 3.937033690432e-1 5.174496705458e-1 2.878809928362e-1 5.403502747142e-1 5.913319386163e-2 6.295831834910e-2 5.255898391151e-2 5.327868872720e-2 4.928207455361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016463822915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986248742123e-1 5.057118746978e-1 4.539713029132e-1 7.512136957330e-1 4.815036905359e-1 5.073028266974e-1 1.915122029648e-1 4.654965641224e-1 4.757025660903e-2 3.335557281835e-2 7.597284784641e-3 2.721307124971e-2 4.539060557641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993717537621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843231716910e-1 5.160549305647e-1 4.530159090940e-1 7.621341906536e-1 4.435366131163e-1 4.973986271096e-1 1.711270899336e-1 5.057693350472e-1 4.720094371916e-2 3.148433707417e-2 2.306969030725e-3 3.227340932854e-2 4.709201125850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991494713347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775467680229e-1 5.189464084960e-1 4.393541377261e-1 7.487792215354e-1 4.494427659431e-1 5.064225496731e-1 1.827812571093e-1 5.042153631059e-1 4.600992486129e-2 3.270798824824e-2 2.990478246712e-3 3.347944172538e-2 4.881840865343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995221888177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807786863424e-1 5.181548107747e-1 4.403824668064e-1 7.489348675134e-1 4.563561509953e-1 5.053216207463e-1 1.806092753268e-1 5.006127620785e-1 4.574527071995e-2 3.319383594150e-2 3.797161610089e-3 3.298827323185e-2 4.834670609004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994468035366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772968985744e-1 5.188888690430e-1 4.492393617087e-1 7.545528826262e-1 4.370160559362e-1 5.073318375005e-1 1.772649546221e-1 5.079273015395e-1 4.819835712597e-2 3.341761380840e-2 2.670182046611e-3 3.370743710378e-2 4.695628373071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995267570739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830335146029e-1 5.161716198581e-1 4.469737831728e-1 7.622092033803e-1 4.504585585458e-1 4.998638577391e-1 1.715234181800e-1 5.037946497637e-1 4.651763909002e-2 3.254156056862e-2 2.116389560740e-3 3.231592575332e-2 4.774745052371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995553699461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813740437457e-1 5.174353133541e-1 4.460964375236e-1 7.590554365680e-1 4.483626470279e-1 5.060338814061e-1 1.730620882594e-1 5.031924137234e-1 4.735151783799e-2 3.215577698621e-2 1.933732463330e-3 3.231442268885e-2 4.718598787624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995192437353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796595004219e-1 5.172896327732e-1 4.499741169648e-1 7.537944753642e-1 4.466176560467e-1 5.016765784774e-1 1.809040509787e-1 5.019922765647e-1 4.757146126431e-2 3.215979061326e-2 3.364559578230e-3 3.364909123132e-2 4.653924707431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017777348364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996425968529e-1 5.062664888270e-1 4.777385200334e-1 7.492017061491e-1 4.467901411502e-1 4.679455321924e-1 1.900752782431e-1 5.172837955956e-1 4.563916455353e-2 2.508989478211e-2 6.675197142487e-3 3.683831643219e-2 4.859071640998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996904871331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787821457243e-1 5.185810255075e-1 4.437942233410e-1 7.574544985114e-1 4.488908183223e-1 5.060952498552e-1 1.767484523032e-1 5.022790915355e-1 4.792947470527e-2 3.341869091093e-2 2.503630827484e-3 3.365768218308e-2 4.676988760426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994525627948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811677256461e-1 5.170078078549e-1 4.499052592436e-1 7.561893109997e-1 4.422566798343e-1 5.019842647241e-1 1.774093560988e-1 5.045780927523e-1 4.789886313865e-2 3.350474393688e-2 2.946172829578e-3 3.305511558160e-2 4.662223530791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019857868944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993537094084e-1 5.066603979312e-1 4.531482163920e-1 7.581652067346e-1 4.775973028750e-1 4.991615702391e-1 1.854472100815e-1 4.786726999623e-1 4.710001379010e-2 3.243915182214e-2 6.107350584246e-3 2.894308705652e-2 4.706195206696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993563825608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940125084570e-1 5.858573344356e-1 3.865144533804e-1 5.908811162128e-1 4.024665634038e-1 5.432113522995e-1 2.918747099493e-1 5.137164609850e-1 5.037839765193e-2 6.278357172781e-2 5.782900248854e-2 5.830723094658e-2 5.573112366969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997373795847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737950014200e-1 5.212063050415e-1 4.545201565621e-1 7.594923288062e-1 4.430806166324e-1 4.937402025355e-1 1.791661561957e-1 5.059362840412e-1 4.734055886939e-2 3.390957055509e-2 2.413790085947e-3 3.535893897662e-2 4.741388612556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006984893525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891459770143e-1 5.130084396402e-1 4.706443504096e-1 7.521979946150e-1 4.440956065020e-1 4.700490484560e-1 1.860442071650e-1 5.201680771814e-1 4.565191989036e-2 2.521840140093e-2 6.341802725386e-3 3.545139199755e-2 4.896767652701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972512175958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965176883195e-1 5.866464121741e-1 4.017303656018e-1 5.738111501836e-1 3.865907303733e-1 5.415792883146e-1 2.818220904200e-1 5.277644241722e-1 4.946634580420e-2 5.574066348730e-2 6.399940380294e-2 5.583144856024e-2 5.101216474423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037137624943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164487314131e-1 4.970302919409e-1 4.758144806907e-1 7.702229375637e-1 4.705418911468e-1 4.682265327449e-1 1.829794797493e-1 4.953700357148e-1 4.641377894255e-2 2.662499565552e-2 9.597548521626e-3 2.972465642221e-2 4.814226443725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023430170823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921843555917e-1 5.109126355522e-1 4.507871960353e-1 7.662737660533e-1 4.737572165754e-1 4.995604068913e-1 1.786164153527e-1 4.853378020592e-1 4.700450270203e-2 3.690313863704e-2 5.643379994990e-3 2.844669293435e-2 4.800266244371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006186666725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799609590824e-1 5.152614919923e-1 4.467069895133e-1 7.734656975780e-1 4.548815777851e-1 4.985032794018e-1 1.742424015792e-1 4.973430186468e-1 4.635686834136e-2 3.421898592459e-2 1.964426437736e-3 3.560357412846e-2 4.767739631411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999776731740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769687147058e-1 5.177107778221e-1 4.464860287573e-1 7.505167561251e-1 4.502420548505e-1 4.991571148638e-1 1.853420797917e-1 5.048183884958e-1 4.679647208646e-2 3.491903146503e-2 3.110879486863e-3 3.612685138292e-2 4.758158190652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993410918964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753936550878e-1 5.206545901870e-1 4.443328140010e-1 7.497343434724e-1 4.412036823712e-1 5.114548596126e-1 1.802581429506e-1 5.038836945503e-1 4.908023609318e-2 3.385797912656e-2 2.391981571490e-3 3.479388757711e-2 4.637105236259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981435045921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893886338339e-1 5.873107615578e-1 3.864887268976e-1 5.867649883708e-1 3.890726500254e-1 5.499369262553e-1 2.884934327562e-1 5.231000784129e-1 5.071971156892e-2 6.007788018001e-2 6.017106874426e-2 5.635789427981e-2 5.355229303847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983496951437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911336495360e-1 5.869229606484e-1 3.862622942662e-1 5.817275531277e-1 3.939691386856e-1 5.473636860980e-1 2.909585365967e-1 5.227802391715e-1 5.001523414177e-2 6.052131070281e-2 6.336504376008e-2 5.542656615699e-2 5.305073854543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010684383061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931081538533e-1 5.108408793283e-1 4.624287005421e-1 7.601031685944e-1 4.418863166616e-1 4.781538696385e-1 1.807745469400e-1 5.221903122576e-1 4.653544068545e-2 2.592839535011e-2 4.925066703255e-3 3.499205825235e-2 4.881747425456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997475811357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777658458095e-1 5.182577149240e-1 4.477753940395e-1 7.552169476816e-1 4.454668908419e-1 5.056341114741e-1 1.779387474077e-1 5.051483503052e-1 4.791915772504e-2 3.324653998711e-2 2.409437053049e-3 3.396339642898e-2 4.673327767914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997603426872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787095054679e-1 5.185051179020e-1 4.422958840767e-1 7.579440848554e-1 4.439170473973e-1 5.081466496711e-1 1.758474514611e-1 5.084037578298e-1 4.720636456921e-2 3.319812657168e-2 1.850153155752e-3 3.355679542250e-2 4.802248849198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013112355985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919911026877e-1 5.100106275325e-1 4.412084310241e-1 7.592435586206e-1 4.714226591053e-1 5.127179228014e-1 1.824696743401e-1 4.827881860286e-1 4.782986071357e-2 3.341368433973e-2 5.108995478122e-3 2.778077666251e-2 4.712687665101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994746195652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786208495276e-1 5.189620977496e-1 4.484145986442e-1 7.555274601099e-1 4.420111506806e-1 5.081129030554e-1 1.749500615849e-1 5.038317956597e-1 4.840388504256e-2 3.370315028338e-2 2.374960953250e-3 3.328207302500e-2 4.655120933602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993976557004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806024567281e-1 5.181290500385e-1 4.409169648161e-1 7.523761848694e-1 4.504908296431e-1 5.041415615488e-1 1.783338264304e-1 5.052904076256e-1 4.569329664392e-2 3.308661261715e-2 3.086058392591e-3 3.288498596605e-2 4.894432168457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976375899538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919974472686e-1 5.860459249602e-1 4.212342573109e-1 5.593122885551e-1 3.922121721772e-1 4.983433338881e-1 2.947579631295e-1 5.555957340801e-1 5.160728647555e-2 4.705046927995e-2 6.855212180928e-2 6.282910787680e-2 4.683779272668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016290755582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951484295040e-1 5.097061070631e-1 4.604308787848e-1 7.521309386858e-1 4.651910910488e-1 5.018640516396e-1 1.872468202287e-1 4.829562339906e-1 4.749522549465e-2 3.229165530202e-2 7.049171285916e-3 2.819139232588e-2 4.658876022845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998515700855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747775194158e-1 5.201347331820e-1 4.429119384164e-1 7.583883904391e-1 4.435346393657e-1 5.079625486048e-1 1.763956868501e-1 5.098369380655e-1 4.755598175578e-2 3.476725807146e-2 1.695301597716e-3 3.280257622630e-2 4.775218886387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001177983658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799015522226e-1 5.164186368095e-1 4.476290944918e-1 7.648563573021e-1 4.425807330016e-1 5.053123675928e-1 1.759014273542e-1 5.038818557425e-1 4.817461638596e-2 3.540978561155e-2 2.076371051873e-3 3.277456993977e-2 4.626061615173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996363105350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763601858295e-1 5.187945248269e-1 4.373014388519e-1 7.544882597476e-1 4.503288896380e-1 5.131306082783e-1 1.795380917610e-1 5.003342937495e-1 4.762853205330e-2 3.605548802396e-2 2.678585135108e-3 3.260944522123e-2 4.711476223352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018554570243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971195501198e-1 5.062524902741e-1 4.641657239626e-1 7.678653910578e-1 4.517765908520e-1 5.022588781393e-1 1.796993746940e-1 4.861972124165e-1 4.946653224947e-2 3.337114430187e-2 5.799993467864e-3 2.920893947103e-2 4.537274923701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003115263234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805368809767e-1 5.170998369655e-1 4.505085284019e-1 7.603597316377e-1 4.421294277491e-1 5.083547635136e-1 1.747508738285e-1 5.028673724536e-1 4.936084922635e-2 3.668195508818e-2 2.004465270737e-3 3.294248537960e-2 4.551809274287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999215356621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762913261962e-1 5.194147562960e-1 4.464726324084e-1 7.614116779997e-1 4.503856598939e-1 5.019407775918e-1 1.729768563656e-1 5.052719074160e-1 4.698711198777e-2 3.583746850901e-2 1.833694340141e-3 3.266002002350e-2 4.773146759341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014218925780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916414094088e-1 5.104712560319e-1 4.413336912282e-1 7.512270634257e-1 4.738906418677e-1 5.129556244061e-1 1.877303794691e-1 4.823032663765e-1 4.776537719450e-2 3.386811212874e-2 6.174049461908e-3 2.764891380290e-2 4.720914097836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998284972524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792694612159e-1 5.177492320461e-1 4.394892615525e-1 7.591420840516e-1 4.456801977670e-1 5.085701314596e-1 1.757667261602e-1 5.082017764468e-1 4.685262746686e-2 3.366971101434e-2 1.879285999151e-3 3.375767472215e-2 4.825680262188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996719150985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794826263122e-1 5.175683022550e-1 4.410115322034e-1 7.605467991294e-1 4.439442382479e-1 5.072111216505e-1 1.739392363040e-1 5.094984953018e-1 4.712196999618e-2 3.353344369949e-2 1.723499399173e-3 3.332632904578e-2 4.781155743995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998792481215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795930755802e-1 5.174804075911e-1 4.434798054146e-1 7.593366571662e-1 4.436436168579e-1 5.066358255171e-1 1.766056686816e-1 5.081990002735e-1 4.771551308643e-2 3.260773209047e-2 2.040811743610e-3 3.428158775031e-2 4.717277946164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990296455625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908833904293e-1 5.854300950520e-1 4.033807933804e-1 5.884319983671e-1 3.898971301805e-1 5.356336221153e-1 2.944334646316e-1 5.191740738275e-1 5.097068007134e-2 5.955451252865e-2 5.975630884763e-2 5.914585266872e-2 5.360453352489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974051576271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890771794617e-1 5.874022430621e-1 3.844155266024e-1 5.760225652016e-1 3.996288025209e-1 5.498961866523e-1 2.895228128813e-1 5.211299171526e-1 4.842843507055e-2 6.028089195058e-2 6.386964485982e-2 5.172061330302e-2 5.265675755204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016727210842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947426165628e-1 5.081932905820e-1 4.646525270848e-1 7.637778145818e-1 4.477752988689e-1 4.785385282117e-1 1.806653164604e-1 5.171072862002e-1 4.650769896600e-2 2.650545024188e-2 4.864447615714e-3 3.440769500078e-2 4.898924046484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995223968099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757415424612e-1 5.194681915273e-1 4.500109732447e-1 7.535037754084e-1 4.375859690070e-1 5.021845168603e-1 1.785036246908e-1 5.113015349946e-1 4.783745430892e-2 3.515543607981e-2 2.204960365576e-3 3.463348142859e-2 4.709250772173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023007560754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981851242688e-1 5.074982053579e-1 4.626964784161e-1 7.659853286793e-1 4.535262836338e-1 4.811745242510e-1 1.756490114345e-1 5.140151000887e-1 4.631562048757e-2 2.698361694070e-2 3.384271262405e-3 3.728647035320e-2 5.030752558016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016396253251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979834503398e-1 5.077629216183e-1 4.432051200472e-1 7.603935216104e-1 4.678727084344e-1 5.119910046984e-1 1.792139303092e-1 4.853244312665e-1 4.879199021622e-2 3.366730742578e-2 4.088276018800e-3 2.906607677049e-2 4.703551449554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997691740079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785929712925e-1 5.179186806907e-1 4.511423994330e-1 7.607586095876e-1 4.398159663702e-1 5.050881489138e-1 1.765933031464e-1 5.039100217315e-1 4.849556873053e-2 3.405496365538e-2 2.386009509725e-3 3.293012987497e-2 4.600496714269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999225414725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791176503032e-1 5.176774538328e-1 4.431206324507e-1 7.641426503003e-1 4.482604731622e-1 5.048943263097e-1 1.720642116713e-1 5.061756286432e-1 4.702661360442e-2 3.454583771008e-2 1.855692961328e-3 3.249229266584e-2 4.785195111003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984385866764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859474092643e-1 5.868257835041e-1 4.055550910231e-1 5.807842741170e-1 3.879631235713e-1 5.326124628442e-1 3.004818691180e-1 5.200426285279e-1 5.117441757086e-2 5.985820517041e-2 6.011322522320e-2 5.943755512697e-2 5.358982170214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014287972707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964154350841e-1 5.081625448078e-1 4.528562860814e-1 7.525030105886e-1 4.666029377806e-1 5.022094409150e-1 1.852098573177e-1 4.872950032312e-1 4.762106257534e-2 3.298192413376e-2 5.434257177128e-3 2.955309780907e-2 4.744311520500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991582101801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759112105732e-1 5.202491415450e-1 4.435640274451e-1 7.520650049273e-1 4.424024704191e-1 5.080252809845e-1 1.792625059923e-1 5.067069969693e-1 4.803290670289e-2 3.316780499591e-2 2.698590533832e-3 3.273917575463e-2 4.675698495824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992582299481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767832740904e-1 5.188862349221e-1 4.510355527547e-1 7.520538709085e-1 4.361803570879e-1 5.016879733408e-1 1.812388072367e-1 5.116401285717e-1 4.791695427744e-2 3.229834367073e-2 2.940029564978e-3 3.334176179127e-2 4.657901126339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016931204051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965449395201e-1 5.082670834472e-1 4.432038173997e-1 7.529821500425e-1 4.773537831904e-1 5.101149661781e-1 1.871383564556e-1 4.797707781858e-1 4.744720074020e-2 3.362998012975e-2 6.499456646998e-3 2.696241937436e-2 4.701627274026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976021769998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852652457204e-1 5.890554746018e-1 3.820185985016e-1 5.696832029579e-1 4.046726208550e-1 5.505848418921e-1 2.966387200152e-1 5.180866223011e-1 4.874469847814e-2 6.130138074651e-2 6.592976701141e-2 5.219341706213e-2 5.184717985516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015448309632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929314198554e-1 5.099284963334e-1 4.671580524809e-1 7.579635831171e-1 4.454464924557e-1 4.791675690691e-1 1.817637157589e-1 5.189033578157e-1 4.657020670140e-2 2.621987516155e-2 5.262059859284e-3 3.544586056005e-2 4.868762046369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997226510283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777595053512e-1 5.191205717429e-1 4.421103564993e-1 7.555703873550e-1 4.421951924178e-1 5.091017875346e-1 1.787258179382e-1 5.061599097762e-1 4.833688042917e-2 3.376915076851e-2 2.385174738292e-3 3.489083540981e-2 4.710094032181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994684024859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782357644711e-1 5.187362484159e-1 4.437818700202e-1 7.590536024161e-1 4.452352394459e-1 5.089454128376e-1 1.731527906809e-1 5.059159628839e-1 4.765443068820e-2 3.236100718096e-2 1.875785650078e-3 3.251669435039e-2 4.721921581759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998352427941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799270230173e-1 5.173471354660e-1 4.448500917404e-1 7.574385424472e-1 4.448179647215e-1 5.040761321379e-1 1.783036452012e-1 5.077030734781e-1 4.686434637127e-2 3.291863287187e-2 2.505651794157e-3 3.363435630675e-2 4.796583238775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999482952618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808622290286e-1 5.165071062605e-1 4.536565524892e-1 7.571021838140e-1 4.415161989766e-1 4.974611296128e-1 1.778874194236e-1 5.089428874469e-1 4.737606136348e-2 3.295828916545e-2 2.974257785870e-3 3.501060621419e-2 4.722803103674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018367184755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969373608911e-1 5.073477856542e-1 4.749528257989e-1 7.551390167003e-1 4.478640591741e-1 4.701711488692e-1 1.849518714735e-1 5.190648873054e-1 4.575278680273e-2 2.572942321779e-2 5.877249996157e-3 3.592581327502e-2 4.865295559705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994438978874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782391761545e-1 5.191723299296e-1 4.386734619605e-1 7.499544953441e-1 4.481857040975e-1 5.064174701368e-1 1.793430110598e-1 5.088844450228e-1 4.630630211702e-2 3.315944103991e-2 2.783949119142e-3 3.424297992686e-2 4.907621296566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995618895355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788511332637e-1 5.183215935718e-1 4.469083569501e-1 7.595073725060e-1 4.430829418457e-1 5.065374087091e-1 1.723845469924e-1 5.079248701747e-1 4.780120818341e-2 3.228020964678e-2 1.903911201093e-3 3.304640518908e-2 4.706893712139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998088343283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813595084346e-1 5.162223015881e-1 4.505313737531e-1 7.591286610513e-1 4.457213574841e-1 5.021820533744e-1 1.763201536636e-1 5.031080412310e-1 4.772286452002e-2 3.228335165118e-2 2.670737221195e-3 3.435524692868e-2 4.648269238232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997290804750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798732677951e-1 5.177083997694e-1 4.406062087251e-1 7.602467989662e-1 4.443879010834e-1 5.083666508798e-1 1.742034425694e-1 5.090439195398e-1 4.746614356443e-2 3.262624679746e-2 2.148151313981e-3 3.307115029108e-2 4.754252345499e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996655501771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214015880016e0 4.016508903562e-1 1.173033868396e0 1.137333602240e0 1.876592920967e0 1.424442305022e-1 7.463317734025e-2 -7.040707475423e-2 5.020706623582e-3 1.685576615842e-2 1.246685625801e-2 9.553126914471e-3 3.461550753563e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988756216487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205623373806e0 4.056895733228e-1 1.697248141994e0 1.131199999945e0 1.348022380141e0 -1.407659325039e-2 7.452284705627e-2 9.309328042761e-2 3.905228945708e-3 1.128602961344e-2 1.272554413282e-2 1.490966919626e-2 4.606741156023e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983937498833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202745841226e0 4.079936232438e-1 1.695467873468e0 1.126134116489e0 1.349477650965e0 -1.240436479343e-2 7.483554193537e-2 9.244698745487e-2 3.788323763023e-3 1.140964424352e-2 1.266242982173e-2 1.496739464932e-2 4.412436365821e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.010002533514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237287005276e0 3.886263545091e-1 1.194773861086e0 1.139390570061e0 1.877554088378e0 1.273733137597e-1 7.244447528779e-2 -7.385620472529e-2 5.096468880283e-3 1.666461303217e-2 1.181719002949e-2 9.448600824393e-3 3.382197115418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997438848481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229854308131e0 3.925580140926e-1 1.693463964129e0 1.137298735849e0 1.351871033806e0 -1.485427289774e-2 7.407098495724e-2 8.625029304988e-2 3.996628286329e-3 1.102743164907e-2 1.253854639489e-2 1.460387517214e-2 4.759305862654e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989708700701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210020849243e0 4.029657936820e-1 1.700793207058e0 1.125265678428e0 1.345286092175e0 -1.335561119871e-2 7.602921137297e-2 9.491636884455e-2 4.153226898324e-3 1.115562979905e-2 1.286122454140e-2 1.482660617361e-2 4.790423684281e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991898527976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223403273504e0 3.969715319385e-1 1.170092941991e0 1.135930752063e0 1.867382542761e0 1.409908144551e-1 7.628330706338e-2 -6.622341318981e-2 4.939994853921e-3 1.674185691386e-2 1.252630962439e-2 9.218044331621e-3 3.640571666215e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993840911993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221788749754e0 3.991404436097e-1 1.656365998464e0 1.124191455621e0 1.397697703361e0 -4.702875067789e-3 7.636992546422e-2 7.513992285909e-2 3.748332611074e-3 1.149121576036e-2 1.228639837771e-2 1.547753679284e-2 4.846104385834e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950339390006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159498081506e0 4.316652528076e-1 1.124989209895e0 1.112187104564e0 1.835571122576e0 1.896357723540e-1 8.798882688475e-2 -4.306815235202e-2 5.438392231761e-3 1.743428454396e-2 1.514699472866e-2 9.582139613616e-3 4.270360652565e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990667244081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216692269817e0 4.012449407664e-1 1.670171856444e0 1.120668198607e0 1.382194131331e0 -7.247643747038e-3 7.816069125786e-2 8.086681605139e-2 3.854952915797e-3 1.144336829987e-2 1.227652258856e-2 1.558180074481e-2 4.759339004078e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977557680641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198964934242e0 4.111252795547e-1 1.678707954131e0 1.116082052479e0 1.364476448462e0 -5.954892199771e-3 7.801008481147e-2 8.843190741524e-2 3.746511844082e-3 1.150514480697e-2 1.265832566397e-2 1.530776803031e-2 4.496161400253e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978356889175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192998528561e0 4.128735368061e-1 1.699441202591e0 1.115979542096e0 1.336677214988e0 -9.861683989051e-3 7.896430321652e-2 1.027448565160e-1 4.125210041919e-3 1.134576807416e-2 1.319080150934e-2 1.507364833939e-2 4.803960425239e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975056023500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197577794127e0 4.114755403759e-1 1.687724373437e0 1.110717158797e0 1.346239421370e0 -8.173348779420e-3 7.981157941116e-2 1.012158674242e-1 4.133816343462e-3 1.141824977088e-2 1.305016608023e-2 1.507392179437e-2 4.791483349188e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972539870658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188897559071e0 4.157223133298e-1 1.680575016278e0 1.107497716327e0 1.352348778977e0 -3.268439965783e-3 8.020136628783e-2 1.017808204806e-1 4.029695107891e-3 1.145516086482e-2 1.340124948805e-2 1.506685118320e-2 4.831783229357e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001495244764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235375605575e0 3.900911471954e-1 1.692945569633e0 1.138221697164e0 1.361721047340e0 -1.578861204812e-2 7.229857765738e-2 8.026119862681e-2 3.833981052870e-3 1.103392346144e-2 1.231044315691e-2 1.452347509140e-2 4.667190858313e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984521667471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210008583753e0 4.034099347285e-1 1.164863183091e0 1.129140330800e0 1.857445503054e0 1.534812797582e-1 7.783540651963e-2 -5.999988250426e-2 5.218980172073e-3 1.667564129774e-2 1.326694390425e-2 9.228615067175e-3 3.947147829404e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982129150844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205111338680e0 4.062447191310e-1 1.170825341709e0 1.125535349899e0 1.854784935952e0 1.535545172839e-1 7.808037181748e-2 -6.038224259923e-2 5.251727025207e-3 1.662161531917e-2 1.328888837441e-2 9.334497171346e-3 3.878091080171e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969714355017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184258728524e0 4.181479808193e-1 1.682642669429e0 1.116571750708e0 1.336593804781e0 -2.933860511869e-3 8.043748416329e-2 1.050983259575e-1 4.145010213902e-3 1.153422582672e-2 1.330373386859e-2 1.517022773689e-2 4.744273501819e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.101941579577e-2" y3="-2.140074628300e-2" z3="6.008029894702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189348199558e0" y3="6.882199198804e-1" z3="-3.258229651996e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169730513972e0" y3="2.133188334863e0" z3="-2.533092213510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.038592591926e-2" y3="2.892566701618e0" z3="6.909936451770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508709921614e0" y3="-1.056321953189e-2" z3="1.222917565526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267884381610e0" y3="6.841107897644e-1" z3="-1.796331448410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276348525958e0" y3="2.189351669148e0" z3="-1.124060167053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510139866244e0" y3="2.871459252767e0" z3="2.152932719340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939910731975e0" y3="7.276877853070e-3" z3="1.269820916934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701866182716e0" y3="7.156534524818e-1" z3="9.670662966475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681541680542e0" y3="2.140907491883e0" z3="1.073651071449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902089615387e0" y3="2.883761410277e0" z3="-1.062109550792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363023366286e0" y3="-2.549573483091e-2" z3="2.400746589047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169637243611e0" y3="6.810610036074e-1" z3="4.084044923019e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194847637570e0" y3="2.128363370663e0" z3="-2.258245148231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389723914128e0" y3="2.866937568025e0" z3="1.247499882132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872944422096e0" y3="-1.994861584060e-2" z3="1.103068905599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625934926049e0" y3="6.771364301952e-1" z3="-1.952286728837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636359429107e0" y3="2.173568094220e0" z3="-5.291127231271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862188453174e0" y3="2.847571190149e0" z3="3.040709463553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230306845089e1" y3="-1.287698571941e-2" z3="2.498428965768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106136453577e1" y3="6.946619302120e-1" z3="2.222663636146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106107442919e1" y3="2.133779005817e0" z3="2.849069865369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226932344305e1" y3="2.857663327405e0" z3="2.696646242332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472494987252e1" y3="9.540783077197e-3" z3="1.185174252736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351970941613e1" y3="6.867994804226e-1" z3="1.436582980529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348407266416e1" y3="2.132494613231e0" z3="-7.671329205252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475690901620e1" y3="2.890920429567e0" z3="-8.832186870423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724793519484e1" y3="-1.098518114495e-2" z3="-2.462956717565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595053433843e1" y3="7.461635102614e-1" z3="-2.808895483342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599828781578e1" y3="2.162322950430e0" z3="3.167685194953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719257561064e1" y3="2.833549317924e0" z3="1.405921118580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969491237034e1" y3="1.694193003537e-2" z3="9.030631203683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846845570749e1" y3="7.355798689156e-1" z3="2.089747423923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842199808682e1" y3="2.110646864339e0" z3="6.904118725657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964346322201e1" y3="2.864854041681e0" z3="-1.438559455600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.490091345473e-2" y3="4.257917374864e0" z3="2.555990589351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234163672569e0" y3="4.966758456631e0" z3="2.600905138234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227640652196e0" y3="6.395608028301e0" z3="3.095949643452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.423522206990e-5" y3="7.099760843914e0" z3="3.435993455977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494257846884e0" y3="4.283281425384e0" z3="3.622350205553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254500899185e0" y3="4.986073666489e0" z3="3.677783670245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243034770962e0" y3="6.384320254889e0" z3="3.908471626388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476759888927e0" y3="7.119776126865e0" z3="3.278155708160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934109523011e0" y3="4.293390414147e0" z3="2.498830294113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717386331771e0" y3="4.989073846897e0" z3="3.833503217120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732242181030e0" y3="6.411220616810e0" z3="3.085526048652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933940012945e0" y3="7.078291647574e0" z3="8.348515927880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385714195218e0" y3="4.239421284489e0" z3="2.658958098524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151975868374e0" y3="4.967570718685e0" z3="2.635259303412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170126258584e0" y3="6.391520146653e0" z3="1.747875884449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392324112279e0" y3="7.064276723907e0" z3="7.057594423701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844177708215e0" y3="4.249193657257e0" z3="4.086073581380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616134887704e0" y3="4.955854061181e0" z3="3.595974815482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611899595077e0" y3="6.365295948339e0" z3="2.470635804248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847911125814e0" y3="7.058506897781e0" z3="1.797726579925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228536025407e1" y3="4.253416011335e0" z3="3.620443054897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646699411e1" y3="4.964161861304e0" z3="4.393145666559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105206159693e1" y3="6.384905049123e0" z3="3.496870847903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229533563950e1" y3="7.113296678567e0" z3="3.138324226302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474729506100e1" y3="4.304599713855e0" z3="2.438231671369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353086231933e1" y3="4.984081877028e0" z3="3.543514319749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352537319310e1" y3="6.395084636862e0" z3="4.088131242145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475640550238e1" y3="7.099200552640e0" z3="3.597794012444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721364868620e1" y3="4.270327806171e0" z3="1.842796817708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597732493230e1" y3="4.988716884371e0" z3="2.524949543602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596173416976e1" y3="6.389549088890e0" z3="2.838664158485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716293887829e1" y3="7.119045152720e0" z3="-7.368349391443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966905621881e1" y3="4.280418157094e0" z3="1.781930671558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842736752937e1" y3="4.945704391975e0" z3="1.714153997049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846025635347e1" y3="6.372328667459e0" z3="-1.092239373264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968589485182e1" y3="7.107431814146e0" z3="1.537721533298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.703207977349e-2" y3="8.494892002329e0" z3="2.085461020576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228275470102e0" y3="9.218641237598e0" z3="1.945103438706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226230188240e0" y3="1.064975412189e1" z3="1.925434988135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171193349299e-2" y3="1.137295334390e1" z3="9.963993228599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456819375935e0" y3="8.486335758107e0" z3="1.736225928654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216929096112e0" y3="9.186405975669e0" z3="-6.762998184361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242676420023e0" y3="1.066627192294e1" z3="-1.515081308567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505115115472e0" y3="1.135897723136e1" z3="1.561185223071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914014198599e0" y3="8.481827021299e0" z3="-3.274650756717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653550776558e0" y3="9.226978026539e0" z3="-2.006362566025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705859015123e0" y3="1.066088933402e1" z3="1.060357147979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933050413819e0" y3="1.134211216365e1" z3="2.771537599563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427184121461e0" y3="8.498902630316e0" z3="-2.181021474628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171377449466e0" y3="9.263252557702e0" z3="-3.260050176025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170019792981e0" y3="1.065802745130e1" z3="1.299920388970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381487244023e0" y3="1.132939786385e1" z3="2.920213885228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842270181511e0" y3="8.478199631902e0" z3="-1.894717130014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636720391030e0" y3="9.241757226758e0" z3="5.794548239375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629337226004e0" y3="1.061081690915e1" z3="1.991863523736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868733292127e0" y3="1.133271819837e1" z3="2.360129108172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231533839614e1" y3="8.465480947882e0" z3="4.617470276227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111838604256e1" y3="9.225440686435e0" z3="-2.727068349194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108900807977e1" y3="1.066200124017e1" z3="4.837022311467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228864969601e1" y3="1.136440255169e1" z3="1.566250676266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478448553573e1" y3="8.498421453682e0" z3="1.189849511415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355159664500e1" y3="9.144343416411e0" z3="-2.152752864271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352764531771e1" y3="1.070122888539e1" z3="-2.079925950465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477082402547e1" y3="1.137951762616e1" z3="6.083850742869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720940705963e1" y3="8.550027389807e0" z3="1.506966243440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597910635289e1" y3="9.233106816796e0" z3="1.079813557192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598168970901e1" y3="1.065878556291e1" z3="5.990898512752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722072551770e1" y3="1.132604717974e1" z3="1.545121725243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966248093213e1" y3="8.508742511186e0" z3="1.797828773488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842432763739e1" y3="9.222032995944e0" z3="1.996891225034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843134815367e1" y3="1.064181383700e1" z3="2.560727911421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967370061007e1" y3="1.135428667558e1" z3="2.674675353999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.134425343898e-4" y3="1.275071479529e1" z3="9.411947691389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202258902023e0" y3="1.348894675222e1" z3="1.947171102791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218410893571e0" y3="1.489009666814e1" z3="5.303171349264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.743815683399e-3" y3="1.560406422494e1" z3="-3.562182789881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504067341651e0" y3="1.275279793750e1" z3="2.574359626896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271184509511e0" y3="1.343239151274e1" z3="-1.421457880580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286208278737e0" y3="1.488642455284e1" z3="-3.220389141224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497365679371e0" y3="1.561314071170e1" z3="5.234814669843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931763591758e0" y3="1.275781994041e1" z3="4.346388161978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704686197716e0" y3="1.346572105642e1" z3="3.559274710288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691167972447e0" y3="1.489826485181e1" z3="2.584698710157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920994885863e0" y3="1.560060449993e1" z3="2.659705009211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391857231017e0" y3="1.275612241206e1" z3="4.164064520506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166187495283e0" y3="1.347005841931e1" z3="4.388085317016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162919924738e0" y3="1.488280902433e1" z3="3.134919134317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382212467793e0" y3="1.555774528771e1" z3="1.453416936442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859246692700e0" y3="1.274595866789e1" z3="3.087588835138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612764803898e0" y3="1.346743225811e1" z3="3.321211596194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591727388533e0" y3="1.486528704411e1" z3="1.798689787656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819693681666e0" y3="1.559154070722e1" z3="-1.668578409374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230163789525e1" y3="1.275889051040e1" z3="3.689524137174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107672184454e1" y3="1.343984740192e1" z3="2.956160718421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110388788212e1" y3="1.485148654990e1" z3="-6.616265074155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234918480255e1" y3="1.558169101906e1" z3="5.689546196663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473193388129e1" y3="1.277650866255e1" z3="2.283021086263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353845530666e1" y3="1.347835968754e1" z3="3.489630061805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353141669804e1" y3="1.490909638541e1" z3="2.367752596478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478035189588e1" y3="1.563133951282e1" z3="2.193352939017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725266514916e1" y3="1.275842484812e1" z3="-6.762137125681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596286319082e1" y3="1.350463592461e1" z3="-4.951623189326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599943314039e1" y3="1.493574499711e1" z3="2.112369842679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722197320807e1" y3="1.561390236053e1" z3="2.672288863188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968335455390e1" y3="1.277697994016e1" z3="2.845263508668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847694118381e1" y3="1.349138636162e1" z3="2.186022289348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846458488648e1" y3="1.489101297012e1" z3="2.536848535715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969337886329e1" y3="1.559943666901e1" z3="1.993138630001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.332083999155e-3" y3="1.707914152630e1" z3="-2.081598376699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228799177066e0" y3="1.775552520824e1" z3="1.705785918806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217158368404e0" y3="1.916391248956e1" z3="2.413302446083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.925171726436e-2" y3="1.986161849133e1" z3="1.909095957333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474397143195e0" y3="1.701635771650e1" z3="1.325878825480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265538165364e0" y3="1.775945713944e1" z3="6.105616206054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258417656950e0" y3="1.913844968863e1" z3="1.935620430720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495480861633e0" y3="1.985254162768e1" z3="2.439334676697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900364405689e0" y3="1.699722725308e1" z3="1.735172344377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700724989462e0" y3="1.771975663937e1" z3="2.337832803908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708759557148e0" y3="1.914351083083e1" z3="2.393093556441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936129348009e0" y3="1.985953976150e1" z3="1.865240038289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400255478657e0" y3="1.697730676132e1" z3="-2.156949115451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114236969116e0" y3="1.772339274212e1" z3="-1.539628196913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151350889403e0" y3="1.915979480292e1" z3="8.293210894099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371204682214e0" y3="1.983875393647e1" z3="7.198301089952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849648498390e0" y3="1.704549029571e1" z3="6.784492436317e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635484022125e0" y3="1.773545557070e1" z3="3.517148753937e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623856123747e0" y3="1.912990136926e1" z3="5.686150318847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854876650772e0" y3="1.983276237203e1" z3="1.346788365444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230651095363e1" y3="1.699541107262e1" z3="-2.906386999753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106331992330e1" y3="1.772747583633e1" z3="-3.027377534357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108157648536e1" y3="1.912615097835e1" z3="1.033830661497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231515487349e1" y3="1.984799491814e1" z3="1.468815550669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479996265455e1" y3="1.702617730887e1" z3="1.389708904349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358672893576e1" y3="1.775000212832e1" z3="-2.211541152166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354659568945e1" y3="1.917934171859e1" z3="4.054185376274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475918727548e1" y3="1.987215498130e1" z3="4.261720449523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723168136309e1" y3="1.702891453026e1" z3="3.155034956199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600767092355e1" y3="1.773540402858e1" z3="2.241873365295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600927432248e1" y3="1.915410124605e1" z3="8.183321610565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721967763451e1" y3="1.983228548106e1" z3="5.807805828194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968913277300e1" y3="1.703559303109e1" z3="2.382621803166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846002948980e1" y3="1.774005881037e1" z3="3.166087333312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844904464278e1" y3="1.915183366634e1" z3="2.283314316297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967607219575e1" y3="1.987356251858e1" z3="2.077592981467e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123941143920e-1" y3="1.644015139631e1" z3="-1.536318707960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.698082398247e0" y3="1.731406432120e1" z3="-1.441913299117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301428633680e1" y3="1.736565146067e1" z3="-1.513734161639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422811280254e0" y3="1.401373211471e1" z3="-1.491480453141e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046528946224e1" y3="1.512913564484e1" z3="-1.380799755603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658923742648e1" y3="1.314325824302e1" z3="-1.314893478302e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249637774561e0" y3="9.890637552530e0" z3="-1.376695454410e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905827882847e0" y3="8.943960598673e0" z3="-1.533624565115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349910760348e1" y3="9.935018602096e0" z3="-1.424296908265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.143805604499e0" y3="8.795245880532e0" z3="-1.520995647247e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045988208290e1" y3="8.790257479553e0" z3="-1.490246752019e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776888608608e1" y3="6.720008561942e0" z3="-1.339105161765e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860187904576e0" y3="2.580443665737e0" z3="-1.447838162468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505986925448e0" y3="2.587402403546e0" z3="-1.408928281709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406222017328e1" y3="2.557990273465e0" z3="-1.351865664848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302572310505e0" y3="1.477861921351e0" z3="-1.395970933164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.662834302026e0" y3="1.493011776981e0" z3="-1.375563022912e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662013801084e1" y3="3.527435991141e-1" z3="-1.507819338575e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.011,-.0214,.0601;-1.1893,.6882,-.0033;-1.1697,2.1332,-.2533;.0304,2.8926,.0691;2.5087,-.0106,.1223;1.2679,.6841,-.1796;1.2763,2.1894,-.1124;2.5101,2.8715,.2153;4.9399,.0073,.127;3.7019,.7157,.0967;3.6815,2.1409,.1074;4.9021,2.8838,-.1062;7.363,-.0255,.024;6.1696,.6811,.0041;6.1948,2.1284,-.2258;7.3897,2.8669,.1247;9.8729,-.0199,.1103;8.6259,.6771,-.1952;8.6364,2.1736,-.0529;9.8622,2.8476,.3041;12.3031,-.0129,.2498;11.0614,.6947,.2223;11.0611,2.1338,.2849;12.2693,2.8577,.2697;14.7249,.0095,.0119;13.5197,.6868,.1437;13.4841,2.1325,-.0767;14.7569,2.8909,-.0883;17.2479,-.011,-.2463;15.9505,.7462,-.2809;15.9983,2.1623,.0317;17.1926,2.8335,.1406;19.6949,.0169,.0903;18.4685,.7356,.0209;18.422,2.1106,.069;19.6435,2.8649,-.1439;.0149,4.2579,.2556;-1.2342,4.9668,.2601;-1.2276,6.3956,.3096;-.0001,7.0998,.3436;2.4943,4.2833,.3622;1.2545,4.9861,.3678;1.243,6.3843,.3908;2.4768,7.1198,.3278;4.9341,4.2934,.2499;3.7174,4.9891,.3834;3.7322,6.4112,.3086;4.9339,7.0783,.0835;7.3857,4.2394,.2659;6.152,4.9676,.2635;6.1701,6.3915,.1748;7.3923,7.0643,.0706;9.8442,4.2492,.4086;8.6161,4.9559,.3596;8.6119,6.3653,.2471;9.8479,7.0585,.1798;12.2854,4.2534,.362;11.0665,4.9642,.4393;11.0521,6.3849,.3497;12.2953,7.1133,.3138;14.7473,4.3046,.2438;13.5309,4.9841,.3544;13.5254,6.3951,.4088;14.7564,7.0992,.3598;17.2136,4.2703,.1843;15.9773,4.9887,.2525;15.9617,6.3895,.2839;17.1629,7.119,-.0737;19.6691,4.2804,.1782;18.4274,4.9457,.1714;18.4603,6.3723,-.1092;19.6859,7.1074,.1538;-.027,8.4949,.2085;-1.2283,9.2186,.1945;-1.2262,10.6498,.1925;-.0117,11.373,.0996;2.4568,8.4863,.1736;1.2169,9.1864,-.0676;1.2427,10.6663,-.1515;2.5051,11.359,.1561;4.914,8.4818,-.3275;3.6536,9.227,-.2006;3.7059,10.6609,.106;4.9331,11.3421,.2772;7.4272,8.4989,-.2181;6.1714,9.2633,-.326;6.17,10.658,.13;7.3815,11.3294,.292;9.8423,8.4782,-.1895;8.6367,9.2418,.0579;8.6293,10.6108,.1992;9.8687,11.3327,.236;12.3153,8.4655,.0462;11.1184,9.2254,-.2727;11.089,10.662,.0484;12.2886,11.3644,.1566;14.7845,8.4984,.119;13.5516,9.1443,-.2153;13.5276,10.7012,-.208;14.7708,11.3795,.0608;17.2094,8.55,.1507;15.9791,9.2331,.108;15.9817,10.6588,.0599;17.2207,11.326,.1545;19.6625,8.5087,.1798;18.4243,9.222,.1997;18.4313,10.6418,.2561;19.6737,11.3543,.2675;-.0003,12.7507,.0941;-1.2023,13.4889,.1947;-1.2184,14.8901,.053;-.0097,15.6041,-.3562;2.5041,12.7528,.2574;1.2712,13.4324,-.1421;1.2862,14.8864,-.322;2.4974,15.6131,.0523;4.9318,12.7578,.4346;3.7047,13.4657,.3559;3.6912,14.8983,.2585;4.921,15.6006,.266;7.3919,12.7561,.4164;6.1662,13.4701,.4388;6.1629,14.8828,.3135;7.3822,15.5577,.1453;9.8592,12.746,.3088;8.6128,13.4674,.3321;8.5917,14.8653,.1799;9.8197,15.5915,-.1669;12.3016,12.7589,.369;11.0767,13.4398,.2956;11.1039,14.8515,-.0662;12.3492,15.5817,.0569;14.7319,12.7765,.2283;13.5385,13.4784,.349;13.5314,14.9091,.2368;14.7804,15.6313,.2193;17.2527,12.7584,-.0676;15.9629,13.5046,-.0495;15.9994,14.9357,.2112;17.222,15.6139,.2672;19.6834,12.777,.2845;18.4769,13.4914,.2186;18.4646,14.891,.2537;19.6934,15.5994,.1993;.0033,17.0791,-.2082;-1.2288,17.7555,.1706;-1.2172,19.1639,.2413;.0193,19.8616,.1909;2.4744,17.0164,.1326;1.2655,17.7595,.0611;1.2584,19.1384,.1936;2.4955,19.8525,.2439;4.9004,16.9972,.1735;3.7007,17.7198,.2338;3.7088,19.1435,.2393;4.9361,19.8595,.1865;7.4003,16.9773,-.2157;6.1142,17.7234,-.154;6.1514,19.1598,.0829;7.3712,19.8388,.072;9.8496,17.0455,.0068;8.6355,17.7355,.0035;8.6239,19.1299,.0569;9.8549,19.8328,.1347;12.3065,16.9954,-.2906;11.0633,17.7275,-.0303;11.0816,19.1262,.1034;12.3152,19.848,.1469;14.8,17.0262,.139;13.5867,17.75,-.2212;13.5466,19.1793,.0405;14.7592,19.8722,.0426;17.2317,17.0289,.3155;16.0077,17.7354,.2242;16.0093,19.1541,.0818;17.2197,19.8323,.0581;19.6891,17.0356,.2383;18.46,17.7401,.3166;18.449,19.1518,.2283;19.6761,19.8736,.2078;-.1124,16.4402,-1.5363;6.6981,17.3141,-1.4419;13.0143,17.3657,-1.5137;1.4228,14.0137,-1.4915;10.4653,15.1291,-1.3808;16.5892,13.1433,-1.3149;1.2496,9.8906,-1.3767;6.9058,8.944,-1.5336;13.4991,9.935,-1.4243;4.1438,8.7952,-1.521;10.4599,8.7903,-1.4902;17.7689,6.72,-1.3391;-1.8602,2.5804,-1.4478;5.506,2.5874,-1.4089;14.0622,2.558,-1.3519;1.3026,1.4779,-1.396;8.6628,1.493,-1.3756;16.6201,.3527,-1.5078;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="90">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.101941579577e-2" y3="-2.140074628300e-2" z3="6.008029894702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189348199558e0" y3="6.882199198804e-1" z3="-3.258229651996e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.169730513972e0" y3="2.133188334863e0" z3="-2.533092213510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.038592591926e-2" y3="2.892566701618e0" z3="6.909936451770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508709921614e0" y3="-1.056321953189e-2" z3="1.222917565526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267884381610e0" y3="6.841107897644e-1" z3="-1.796331448410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276348525958e0" y3="2.189351669148e0" z3="-1.124060167053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510139866244e0" y3="2.871459252767e0" z3="2.152932719340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939910731975e0" y3="7.276877853070e-3" z3="1.269820916934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701866182716e0" y3="7.156534524818e-1" z3="9.670662966475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681541680542e0" y3="2.140907491883e0" z3="1.073651071449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902089615387e0" y3="2.883761410277e0" z3="-1.062109550792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363023366286e0" y3="-2.549573483091e-2" z3="2.400746589047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169637243611e0" y3="6.810610036074e-1" z3="4.084044923019e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194847637570e0" y3="2.128363370663e0" z3="-2.258245148231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389723914128e0" y3="2.866937568025e0" z3="1.247499882132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.872944422096e0" y3="-1.994861584060e-2" z3="1.103068905599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625934926049e0" y3="6.771364301952e-1" z3="-1.952286728837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636359429107e0" y3="2.173568094220e0" z3="-5.291127231271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862188453174e0" y3="2.847571190149e0" z3="3.040709463553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230306845089e1" y3="-1.287698571941e-2" z3="2.498428965768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106136453577e1" y3="6.946619302120e-1" z3="2.222663636146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106107442919e1" y3="2.133779005817e0" z3="2.849069865369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226932344305e1" y3="2.857663327405e0" z3="2.696646242332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472494987252e1" y3="9.540783077197e-3" z3="1.185174252736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351970941613e1" y3="6.867994804226e-1" z3="1.436582980529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348407266416e1" y3="2.132494613231e0" z3="-7.671329205252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475690901620e1" y3="2.890920429567e0" z3="-8.832186870423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724793519484e1" y3="-1.098518114495e-2" z3="-2.462956717565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595053433843e1" y3="7.461635102614e-1" z3="-2.808895483342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599828781578e1" y3="2.162322950430e0" z3="3.167685194953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719257561064e1" y3="2.833549317924e0" z3="1.405921118580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969491237034e1" y3="1.694193003537e-2" z3="9.030631203683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846845570749e1" y3="7.355798689156e-1" z3="2.089747423923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842199808682e1" y3="2.110646864339e0" z3="6.904118725657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964346322201e1" y3="2.864854041681e0" z3="-1.438559455600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.490091345473e-2" y3="4.257917374864e0" z3="2.555990589351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234163672569e0" y3="4.966758456631e0" z3="2.600905138234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227640652196e0" y3="6.395608028301e0" z3="3.095949643452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.423522206990e-5" y3="7.099760843914e0" z3="3.435993455977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494257846884e0" y3="4.283281425384e0" z3="3.622350205553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254500899185e0" y3="4.986073666489e0" z3="3.677783670245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243034770962e0" y3="6.384320254889e0" z3="3.908471626388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476759888927e0" y3="7.119776126865e0" z3="3.278155708160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934109523011e0" y3="4.293390414147e0" z3="2.498830294113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717386331771e0" y3="4.989073846897e0" z3="3.833503217120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732242181030e0" y3="6.411220616810e0" z3="3.085526048652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933940012945e0" y3="7.078291647574e0" z3="8.348515927880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385714195218e0" y3="4.239421284489e0" z3="2.658958098524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151975868374e0" y3="4.967570718685e0" z3="2.635259303412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170126258584e0" y3="6.391520146653e0" z3="1.747875884449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392324112279e0" y3="7.064276723907e0" z3="7.057594423701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844177708215e0" y3="4.249193657257e0" z3="4.086073581380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616134887704e0" y3="4.955854061181e0" z3="3.595974815482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611899595077e0" y3="6.365295948339e0" z3="2.470635804248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847911125814e0" y3="7.058506897781e0" z3="1.797726579925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228536025407e1" y3="4.253416011335e0" z3="3.620443054897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646699411e1" y3="4.964161861304e0" z3="4.393145666559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105206159693e1" y3="6.384905049123e0" z3="3.496870847903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229533563950e1" y3="7.113296678567e0" z3="3.138324226302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474729506100e1" y3="4.304599713855e0" z3="2.438231671369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353086231933e1" y3="4.984081877028e0" z3="3.543514319749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352537319310e1" y3="6.395084636862e0" z3="4.088131242145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475640550238e1" y3="7.099200552640e0" z3="3.597794012444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721364868620e1" y3="4.270327806171e0" z3="1.842796817708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597732493230e1" y3="4.988716884371e0" z3="2.524949543602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596173416976e1" y3="6.389549088890e0" z3="2.838664158485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716293887829e1" y3="7.119045152720e0" z3="-7.368349391443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966905621881e1" y3="4.280418157094e0" z3="1.781930671558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842736752937e1" y3="4.945704391975e0" z3="1.714153997049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846025635347e1" y3="6.372328667459e0" z3="-1.092239373264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968589485182e1" y3="7.107431814146e0" z3="1.537721533298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.703207977349e-2" y3="8.494892002329e0" z3="2.085461020576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228275470102e0" y3="9.218641237598e0" z3="1.945103438706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226230188240e0" y3="1.064975412189e1" z3="1.925434988135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.171193349299e-2" y3="1.137295334390e1" z3="9.963993228599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456819375935e0" y3="8.486335758107e0" z3="1.736225928654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216929096112e0" y3="9.186405975669e0" z3="-6.762998184361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242676420023e0" y3="1.066627192294e1" z3="-1.515081308567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505115115472e0" y3="1.135897723136e1" z3="1.561185223071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914014198599e0" y3="8.481827021299e0" z3="-3.274650756717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.653550776558e0" y3="9.226978026539e0" z3="-2.006362566025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705859015123e0" y3="1.066088933402e1" z3="1.060357147979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933050413819e0" y3="1.134211216365e1" z3="2.771537599563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.427184121461e0" y3="8.498902630316e0" z3="-2.181021474628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.171377449466e0" y3="9.263252557702e0" z3="-3.260050176025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170019792981e0" y3="1.065802745130e1" z3="1.299920388970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381487244023e0" y3="1.132939786385e1" z3="2.920213885228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842270181511e0" y3="8.478199631902e0" z3="-1.894717130014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636720391030e0" y3="9.241757226758e0" z3="5.794548239375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629337226004e0" y3="1.061081690915e1" z3="1.991863523736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868733292127e0" y3="1.133271819837e1" z3="2.360129108172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231533839614e1" y3="8.465480947882e0" z3="4.617470276227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111838604256e1" y3="9.225440686435e0" z3="-2.727068349194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108900807977e1" y3="1.066200124017e1" z3="4.837022311467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228864969601e1" y3="1.136440255169e1" z3="1.566250676266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478448553573e1" y3="8.498421453682e0" z3="1.189849511415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355159664500e1" y3="9.144343416411e0" z3="-2.152752864271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352764531771e1" y3="1.070122888539e1" z3="-2.079925950465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477082402547e1" y3="1.137951762616e1" z3="6.083850742869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720940705963e1" y3="8.550027389807e0" z3="1.506966243440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597910635289e1" y3="9.233106816796e0" z3="1.079813557192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598168970901e1" y3="1.065878556291e1" z3="5.990898512752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722072551770e1" y3="1.132604717974e1" z3="1.545121725243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966248093213e1" y3="8.508742511186e0" z3="1.797828773488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842432763739e1" y3="9.222032995944e0" z3="1.996891225034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843134815367e1" y3="1.064181383700e1" z3="2.560727911421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967370061007e1" y3="1.135428667558e1" z3="2.674675353999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.134425343898e-4" y3="1.275071479529e1" z3="9.411947691389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202258902023e0" y3="1.348894675222e1" z3="1.947171102791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218410893571e0" y3="1.489009666814e1" z3="5.303171349264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.743815683399e-3" y3="1.560406422494e1" z3="-3.562182789881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504067341651e0" y3="1.275279793750e1" z3="2.574359626896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271184509511e0" y3="1.343239151274e1" z3="-1.421457880580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286208278737e0" y3="1.488642455284e1" z3="-3.220389141224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497365679371e0" y3="1.561314071170e1" z3="5.234814669843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931763591758e0" y3="1.275781994041e1" z3="4.346388161978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704686197716e0" y3="1.346572105642e1" z3="3.559274710288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691167972447e0" y3="1.489826485181e1" z3="2.584698710157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920994885863e0" y3="1.560060449993e1" z3="2.659705009211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391857231017e0" y3="1.275612241206e1" z3="4.164064520506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166187495283e0" y3="1.347005841931e1" z3="4.388085317016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162919924738e0" y3="1.488280902433e1" z3="3.134919134317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382212467793e0" y3="1.555774528771e1" z3="1.453416936442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859246692700e0" y3="1.274595866789e1" z3="3.087588835138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612764803898e0" y3="1.346743225811e1" z3="3.321211596194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.591727388533e0" y3="1.486528704411e1" z3="1.798689787656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.819693681666e0" y3="1.559154070722e1" z3="-1.668578409374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230163789525e1" y3="1.275889051040e1" z3="3.689524137174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107672184454e1" y3="1.343984740192e1" z3="2.956160718421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110388788212e1" y3="1.485148654990e1" z3="-6.616265074155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234918480255e1" y3="1.558169101906e1" z3="5.689546196663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473193388129e1" y3="1.277650866255e1" z3="2.283021086263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353845530666e1" y3="1.347835968754e1" z3="3.489630061805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353141669804e1" y3="1.490909638541e1" z3="2.367752596478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478035189588e1" y3="1.563133951282e1" z3="2.193352939017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725266514916e1" y3="1.275842484812e1" z3="-6.762137125681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596286319082e1" y3="1.350463592461e1" z3="-4.951623189326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599943314039e1" y3="1.493574499711e1" z3="2.112369842679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722197320807e1" y3="1.561390236053e1" z3="2.672288863188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968335455390e1" y3="1.277697994016e1" z3="2.845263508668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847694118381e1" y3="1.349138636162e1" z3="2.186022289348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846458488648e1" y3="1.489101297012e1" z3="2.536848535715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969337886329e1" y3="1.559943666901e1" z3="1.993138630001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.332083999155e-3" y3="1.707914152630e1" z3="-2.081598376699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228799177066e0" y3="1.775552520824e1" z3="1.705785918806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217158368404e0" y3="1.916391248956e1" z3="2.413302446083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.925171726436e-2" y3="1.986161849133e1" z3="1.909095957333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474397143195e0" y3="1.701635771650e1" z3="1.325878825480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265538165364e0" y3="1.775945713944e1" z3="6.105616206054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258417656950e0" y3="1.913844968863e1" z3="1.935620430720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495480861633e0" y3="1.985254162768e1" z3="2.439334676697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900364405689e0" y3="1.699722725308e1" z3="1.735172344377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700724989462e0" y3="1.771975663937e1" z3="2.337832803908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708759557148e0" y3="1.914351083083e1" z3="2.393093556441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936129348009e0" y3="1.985953976150e1" z3="1.865240038289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400255478657e0" y3="1.697730676132e1" z3="-2.156949115451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.114236969116e0" y3="1.772339274212e1" z3="-1.539628196913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151350889403e0" y3="1.915979480292e1" z3="8.293210894099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371204682214e0" y3="1.983875393647e1" z3="7.198301089952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849648498390e0" y3="1.704549029571e1" z3="6.784492436317e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635484022125e0" y3="1.773545557070e1" z3="3.517148753937e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623856123747e0" y3="1.912990136926e1" z3="5.686150318847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854876650772e0" y3="1.983276237203e1" z3="1.346788365444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230651095363e1" y3="1.699541107262e1" z3="-2.906386999753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106331992330e1" y3="1.772747583633e1" z3="-3.027377534357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108157648536e1" y3="1.912615097835e1" z3="1.033830661497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231515487349e1" y3="1.984799491814e1" z3="1.468815550669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479996265455e1" y3="1.702617730887e1" z3="1.389708904349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358672893576e1" y3="1.775000212832e1" z3="-2.211541152166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354659568945e1" y3="1.917934171859e1" z3="4.054185376274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475918727548e1" y3="1.987215498130e1" z3="4.261720449523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723168136309e1" y3="1.702891453026e1" z3="3.155034956199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600767092355e1" y3="1.773540402858e1" z3="2.241873365295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600927432248e1" y3="1.915410124605e1" z3="8.183321610565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721967763451e1" y3="1.983228548106e1" z3="5.807805828194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968913277300e1" y3="1.703559303109e1" z3="2.382621803166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846002948980e1" y3="1.774005881037e1" z3="3.166087333312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844904464278e1" y3="1.915183366634e1" z3="2.283314316297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967607219575e1" y3="1.987356251858e1" z3="2.077592981467e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123941143920e-1" y3="1.644015139631e1" z3="-1.536318707960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.698082398247e0" y3="1.731406432120e1" z3="-1.441913299117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301428633680e1" y3="1.736565146067e1" z3="-1.513734161639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.422811280254e0" y3="1.401373211471e1" z3="-1.491480453141e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046528946224e1" y3="1.512913564484e1" z3="-1.380799755603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658923742648e1" y3="1.314325824302e1" z3="-1.314893478302e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249637774561e0" y3="9.890637552530e0" z3="-1.376695454410e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905827882847e0" y3="8.943960598673e0" z3="-1.533624565115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.349910760348e1" y3="9.935018602096e0" z3="-1.424296908265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.143805604499e0" y3="8.795245880532e0" z3="-1.520995647247e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045988208290e1" y3="8.790257479553e0" z3="-1.490246752019e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.776888608608e1" y3="6.720008561942e0" z3="-1.339105161765e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.860187904576e0" y3="2.580443665737e0" z3="-1.447838162468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505986925448e0" y3="2.587402403546e0" z3="-1.408928281709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406222017328e1" y3="2.557990273465e0" z3="-1.351865664848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302572310505e0" y3="1.477861921351e0" z3="-1.395970933164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.662834302026e0" y3="1.493011776981e0" z3="-1.375563022912e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662013801084e1" y3="3.527435991141e-1" z3="-1.507819338575e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.011,-.0214,.0601;-1.1893,.6882,-.0033;-1.1697,2.1332,-.2533;.0304,2.8926,.0691;2.5087,-.0106,.1223;1.2679,.6841,-.1796;1.2763,2.1894,-.1124;2.5101,2.8715,.2153;4.9399,.0073,.127;3.7019,.7157,.0967;3.6815,2.1409,.1074;4.9021,2.8838,-.1062;7.363,-.0255,.024;6.1696,.6811,.0041;6.1948,2.1284,-.2258;7.3897,2.8669,.1247;9.8729,-.0199,.1103;8.6259,.6771,-.1952;8.6364,2.1736,-.0529;9.8622,2.8476,.3041;12.3031,-.0129,.2498;11.0614,.6947,.2223;11.0611,2.1338,.2849;12.2693,2.8577,.2697;14.7249,.0095,.0119;13.5197,.6868,.1437;13.4841,2.1325,-.0767;14.7569,2.8909,-.0883;17.2479,-.011,-.2463;15.9505,.7462,-.2809;15.9983,2.1623,.0317;17.1926,2.8335,.1406;19.6949,.0169,.0903;18.4685,.7356,.0209;18.422,2.1106,.069;19.6435,2.8649,-.1439;.0149,4.2579,.2556;-1.2342,4.9668,.2601;-1.2276,6.3956,.3096;-.0001,7.0998,.3436;2.4943,4.2833,.3622;1.2545,4.9861,.3678;1.243,6.3843,.3908;2.4768,7.1198,.3278;4.9341,4.2934,.2499;3.7174,4.9891,.3834;3.7322,6.4112,.3086;4.9339,7.0783,.0835;7.3857,4.2394,.2659;6.152,4.9676,.2635;6.1701,6.3915,.1748;7.3923,7.0643,.0706;9.8442,4.2492,.4086;8.6161,4.9559,.3596;8.6119,6.3653,.2471;9.8479,7.0585,.1798;12.2854,4.2534,.362;11.0665,4.9642,.4393;11.0521,6.3849,.3497;12.2953,7.1133,.3138;14.7473,4.3046,.2438;13.5309,4.9841,.3544;13.5254,6.3951,.4088;14.7564,7.0992,.3598;17.2136,4.2703,.1843;15.9773,4.9887,.2525;15.9617,6.3895,.2839;17.1629,7.119,-.0737;19.6691,4.2804,.1782;18.4274,4.9457,.1714;18.4603,6.3723,-.1092;19.6859,7.1074,.1538;-.027,8.4949,.2085;-1.2283,9.2186,.1945;-1.2262,10.6498,.1925;-.0117,11.373,.0996;2.4568,8.4863,.1736;1.2169,9.1864,-.0676;1.2427,10.6663,-.1515;2.5051,11.359,.1561;4.914,8.4818,-.3275;3.6536,9.227,-.2006;3.7059,10.6609,.106;4.9331,11.3421,.2772;7.4272,8.4989,-.2181;6.1714,9.2633,-.326;6.17,10.658,.13;7.3815,11.3294,.292;9.8423,8.4782,-.1895;8.6367,9.2418,.0579;8.6293,10.6108,.1992;9.8687,11.3327,.236;12.3153,8.4655,.0462;11.1184,9.2254,-.2727;11.089,10.662,.0484;12.2886,11.3644,.1566;14.7845,8.4984,.119;13.5516,9.1443,-.2153;13.5276,10.7012,-.208;14.7708,11.3795,.0608;17.2094,8.55,.1507;15.9791,9.2331,.108;15.9817,10.6588,.0599;17.2207,11.326,.1545;19.6625,8.5087,.1798;18.4243,9.222,.1997;18.4313,10.6418,.2561;19.6737,11.3543,.2675;-.0003,12.7507,.0941;-1.2023,13.4889,.1947;-1.2184,14.8901,.053;-.0097,15.6041,-.3562;2.5041,12.7528,.2574;1.2712,13.4324,-.1421;1.2862,14.8864,-.322;2.4974,15.6131,.0523;4.9318,12.7578,.4346;3.7047,13.4657,.3559;3.6912,14.8983,.2585;4.921,15.6006,.266;7.3919,12.7561,.4164;6.1662,13.4701,.4388;6.1629,14.8828,.3135;7.3822,15.5577,.1453;9.8592,12.746,.3088;8.6128,13.4674,.3321;8.5917,14.8653,.1799;9.8197,15.5915,-.1669;12.3016,12.7589,.369;11.0767,13.4398,.2956;11.1039,14.8515,-.0662;12.3492,15.5817,.0569;14.7319,12.7765,.2283;13.5385,13.4784,.349;13.5314,14.9091,.2368;14.7804,15.6313,.2193;17.2527,12.7584,-.0676;15.9629,13.5046,-.0495;15.9994,14.9357,.2112;17.222,15.6139,.2672;19.6834,12.777,.2845;18.4769,13.4914,.2186;18.4646,14.891,.2537;19.6934,15.5994,.1993;.0033,17.0791,-.2082;-1.2288,17.7555,.1706;-1.2172,19.1639,.2413;.0193,19.8616,.1909;2.4744,17.0164,.1326;1.2655,17.7595,.0611;1.2584,19.1384,.1936;2.4955,19.8525,.2439;4.9004,16.9972,.1735;3.7007,17.7198,.2338;3.7088,19.1435,.2393;4.9361,19.8595,.1865;7.4003,16.9773,-.2157;6.1142,17.7234,-.154;6.1514,19.1598,.0829;7.3712,19.8388,.072;9.8496,17.0455,.0068;8.6355,17.7355,.0035;8.6239,19.1299,.0569;9.8549,19.8328,.1347;12.3065,16.9954,-.2906;11.0633,17.7275,-.0303;11.0816,19.1262,.1034;12.3152,19.848,.1469;14.8,17.0262,.139;13.5867,17.75,-.2212;13.5466,19.1793,.0405;14.7592,19.8722,.0426;17.2317,17.0289,.3155;16.0077,17.7354,.2242;16.0093,19.1541,.0818;17.2197,19.8323,.0581;19.6891,17.0356,.2383;18.46,17.7401,.3166;18.449,19.1518,.2283;19.6761,19.8736,.2078;-.1124,16.4402,-1.5363;6.6981,17.3141,-1.4419;13.0143,17.3657,-1.5137;1.4228,14.0137,-1.4915;10.4653,15.1291,-1.3808;16.5892,13.1433,-1.3149;1.2496,9.8906,-1.3767;6.9058,8.944,-1.5336;13.4991,9.935,-1.4243;4.1438,8.7952,-1.521;10.4599,8.7903,-1.4902;17.7689,6.72,-1.3391;-1.8602,2.5804,-1.4478;5.506,2.5874,-1.4089;14.0622,2.558,-1.3519;1.3026,1.4779,-1.396;8.6628,1.493,-1.3756;16.6201,.3527,-1.5078;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9265884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7994464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0458440</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8371802</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1969287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9677466</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0173953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9422803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1749500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1214955</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0248300</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2858753</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2559036</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0246538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3078552</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2887366</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0266398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3111706</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2965527</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0260993</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3123842</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3020183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0260854</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3129296</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3067734</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0261720</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3129267</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3088867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0262714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3127009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3100913</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0262544</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3126640</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3108948</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0262408</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3128659</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3117968</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0262528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3133550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3131453</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0262600</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.313677</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.995235418870e-2 -5.301659878736e-3 7.078516428595e-3 -1.543446835568e-1 8.080884098518e-2 -3.999122373609e-2 2.873652262834e-2 -4.997448795973e-3 -6.767290389054e-2 -3.487907230298e-2 -2.246244861414e-2 -1.707940155694e-2 -3.654559763760e-2 -3.140068009179e-2 8.781249156460e-3 1.040209085447e-2 2.943167241458e-2 -8.554064385213e-3 -3.933825154672e-2 -4.091075442753e-3 5.333043484695e-2 2.401010546690e-2 -3.890639147575e-2 -1.139483125079e-2 2.108184331361e-2 -4.412904402696e-2 -2.296839104318e-2 3.623706138936e-2 5.023232400963e-2 -1.038444879426e-2 -3.228836996283e-2 -6.855161432892e-2 3.872548217582e-3 -4.239388630779e-3 1.747797498254e-2 -4.163347652362e-2 3.069769314603e-2 -7.759402382114e-3 1.417570353962e-2 -1.796884588099e-2 -1.291815130494e-2 -4.388903119412e-2 2.162942280026e-2 9.115486931182e-2 6.367265340947e-4 8.147077817939e-2 -1.028085625698e-1 -1.039045051315e-1 5.425930635390e-2 4.524424760658e-2 
6.295350025761e-2 3.943062096523e-2 -6.452966786250e-2 2.352439786174e-1 -9.169287037738e-2 -9.120343878228e-2 -8.545870765907e-2 2.870140168248e-2 -6.699846573124e-2 -4.424254602129e-2 -9.682872016029e-2 6.177125335670e-2 -7.361588998278e-2 -1.605765586145e-2 -8.406854826066e-2 -7.460748010861e-2 6.546589370321e-2 7.809260369405e-2 1.346850557651e-2 -6.131101613006e-2 -1.860755333195e-2 5.612972091703e-2 -6.802869462378e-2 5.251713928793e-2 2.247807992103e-2 2.605354584310e-2 -4.102490955293e-2 -6.118826480181e-2 -2.686048713354e-4 8.585107744136e-2 -2.472910458270e-2 -2.515564255533e-2 6.733350078587e-2 5.082972923704e-5 2.523769765577e-2 -1.483930777838e-1 -4.698194222844e-3 5.633668956682e-2 -1.614634717756e-2 -7.779951788335e-2 5.800939150860e-2 4.917986098970e-2 -2.822570721526e-2 -6.861882272829e-2 -5.844921921580e-2 -5.640158996763e-2 1.106795475466e-1 1.854267744415e-2 -2.290976481728e-2 -9.296643679147e-2 1.394079978578e-1 -4.084092130838e-2 6.229524039171e-2 -6.550444570595e-2 -6.614503499367e-2 
-2.939153948278e-3 3.788926140568e-2 -3.022471767449e-2 -5.398959323664e-2 -1.445354857182e-1 2.469079709798e-2 1.422627896362e-2 7.284252227962e-2 1.530741948963e-2 -4.175116598801e-2 -5.812964036239e-2 5.282250663342e-2 1.646948177590e-2 -8.223651916436e-3 6.182948784123e-2 4.667853440720e-3 -7.017036303606e-2 -1.821556052782e-2 -1.051839918035e-2 2.059602711597e-1 5.434090659653e-2 -4.951487670696e-2 -1.278213876076e-2 -1.313091298648e-2 -2.229264633866e-3 -8.626703723035e-2 5.042910769227e-2 7.611374018936e-2 -2.949055207376e-2 -1.480122951071e-2 -6.264626796437e-3 9.882786903087e-2 1.418361312157e-2 -1.179379963816e-2 -3.135311929466e-2 1.615244836335e-2 -4.587132645502e-2 7.424707690115e-2 -3.812045533832e-3 -9.672531769337e-2 1.418541332742e-1 8.334250956017e-2 -1.400301826497e-2 9.777933057313e-2 2.243832574112e-2 -2.276722265626e-2 -7.875138792122e-2 -8.970205798941e-3 3.386927345793e-2 -1.662349879635e-2 -2.802646200199e-2 -1.401374656223e-2 2.259322007180e-1 1.084556009398e-1 -2.910243846613e-2 
1.375242951323e-1 1.145867307030e-2 1.821655178241e-2 -5.807081203417e-2 -8.413581471050e-2 9.950467400106e-3 3.606642179229e-2 -4.692168648309e-2 1.219521118482e-1 4.993414656083e-2 9.005355154203e-2 4.486526451644e-2 1.284651821426e-1 9.349551628556e-2 2.535103768170e-4 2.018117784876e-2 1.325253566307e-2 -1.107244385930e-1 -2.140755292162e-2 3.996886969411e-2 7.991295504670e-2 -9.189131553078e-3 5.356735964869e-2 -1.080066584400e-1 6.015802730312e-2 4.728853997420e-2 1.204321151894e-1 -7.393711349136e-2 1.819446317745e-2 -1.061190811156e-1 2.558195217119e-2 -3.342168426506e-2 5.023493172525e-2 -5.938109672594e-2 7.162936251948e-3 -6.874888290679e-2 4.664946511566e-3 1.809433533810e-2 1.132834117255e-1 -5.908013006337e-2 -7.295322861026e-2 3.839242301125e-2 -9.046007771625e-3 -5.951341103381e-2 4.032032321463e-3 -5.387771841112e-2 9.007765185428e-3 3.364382433391e-2 2.171519462621e-2 -2.262755208150e-2 2.439544361611e-2 3.736729799502e-5 5.894737411647e-2 4.688981583760e-2 -5.931940690297e-2 
6.831988230343e-2 1.698972964125e-2 -2.258022649530e-2 -9.697922524327e-3 3.323400731278e-2 -1.272838550722e-1 4.930036752765e-2 -8.216174151377e-2 5.131278804635e-2 2.985998773288e-2 -6.317499281976e-2 6.908594092411e-3 2.166765271242e-2 4.397315309402e-2 3.618463650783e-2 -9.361944782490e-2 2.788042953451e-2 -9.786996921878e-2 3.901032344895e-2 9.895530333641e-2 1.515001428554e-2 1.115816979709e-2 2.679996955711e-2 4.989812692180e-2 -3.787069639239e-2 6.412084425754e-3 -6.928414145111e-2 -4.319146750856e-2 -7.140668360876e-2 8.462128074595e-2 -1.950103489151e-2 -1.402093033900e-3 2.968472654097e-2 2.071739546264e-2 -6.381026264927e-2 5.487994322155e-2 -3.750493115822e-2 -6.237437735215e-2 -1.356656676383e-1 6.297751764342e-3 -6.882780268831e-2 2.059638960258e-4 -4.511583837981e-2 -6.895828721068e-3 5.344481317681e-2 -3.348150605115e-2 -9.991854152920e-2 4.660300363315e-2 -6.594797959998e-2 3.182502980790e-2 -1.431536565813e-1 8.577874136334e-2 -9.700169307399e-3 3.473679314951e-2 5.040332209081e-2 
-6.081089306603e-2 -9.145050931909e-2 -1.615660114126e-2 -5.573280748100e-2 2.056943390945e-2 -4.896112462939e-2 1.002403946799e-1 -2.012171572373e-2 2.703136720888e-2 -5.941929671840e-2 -2.538748744090e-3 3.357640586271e-2 4.937182167421e-2 6.817682633421e-2 9.582289511474e-3 -7.139736253151e-2 -1.072350270325e-1 -6.583073256403e-2 6.782227515663e-2 1.635451151364e-2 1.131596894527e-2 -2.540778269091e-2 2.552927867136e-2 2.482367990225e-2 1.002060066723e-1 3.851816649790e-2 2.506928614642e-2 3.693326740343e-2 -7.583931192642e-2 4.085264935092e-2 -1.131952273625e-1 4.307524567901e-2 -2.462638750501e-2 4.468628633483e-4 -7.578157388786e-2 1.165676900306e-2 -2.665008221218e-3 1.103449394108e-1 6.768783802317e-2 1.127757677268e-1 -4.656285119323e-2 -4.044909450890e-2 -2.459166780892e-2 3.527014948725e-2 8.886423695358e-2 8.498464533428e-2 -4.986546256787e-2 2.666337693266e-2 -5.702157694849e-2 1.345810505565e-1 4.484902063104e-3 1.730517053074e-2 -3.544500978728e-2 -2.033448120461e-2 6.338843071953e-2 
2.911357108701e-2 -1.381103210586e-2 -3.719061311903e-3 -1.548908736287e-2 -3.127504431930e-2 -1.114903236280e-2 -3.218892180752e-2 -6.486483844277e-3 2.848483684076e-3 -1.764735597561e-2 -2.374683764271e-2 -5.468089306010e-2 -4.503701845844e-2 -9.481081081955e-2 8.111828893462e-2 -1.830481778239e-1 -1.201946586707e-1 3.828319028013e-2 1.180240191173e-1 -2.532163606916e-1 3.149533411563e-3 -7.873648027010e-2 8.449485295246e-2 -8.285402915616e-2 -1.715907369078e-2 -6.418700696304e-2 -4.768312872862e-2 8.488159472253e-3 -2.746116481151e-2 -2.752170122009e-2 7.159130960459e-2 5.075679015930e-3 -1.131493071730e-2 -3.662271141564e-3 2.567894239954e-2 -3.657834327485e-2 7.541289752329e-4 -1.837320710233e-2 -5.681186130169e-2 -7.505726668424e-2 -3.036835408525e-2 -4.619255583337e-2 -4.010879852100e-3 3.188644045622e-2 1.286269547729e-2 -1.555221006452e-3 7.569754386757e-2 5.136899260694e-2 3.171272173470e-2 -8.197580006427e-3 3.160083657162e-2 -7.820404004961e-2 7.206236443266e-3 -2.852923714569e-2 
-1.122799331742e-1 8.819019187611e-3 8.275156143518e-2 -1.367042161732e-1 -5.792316228246e-2 8.575814441018e-3 -5.677669321627e-2 -8.851882852477e-2 -8.382526907990e-2 4.620971100498e-2 4.082197988506e-2 -1.722189631821e-2 -9.967028614847e-2 -1.091649361613e-2 -1.560784689963e-1 -5.215141979086e-2 1.411069380420e-2 6.955538443413e-2 1.154904322823e-2 -7.839821769569e-2 -9.468421822659e-2 -3.634727758147e-2 -1.440324216185e-1 1.095001679275e-2 5.689960008923e-2 -4.735505478838e-2 5.579296068404e-2 -4.634263752727e-3 7.378353815416e-2 -1.277070176886e-2 1.316223374517e-1 -7.728819565737e-2 -4.749329279727e-3 1.568268695108e-1 4.301746082401e-2 3.617589767268e-2 8.654579055055e-2 1.876619714744e-1 6.564550552979e-2 -5.389269750698e-2 2.335517483277e-2 -4.835796203460e-2 8.606967658205e-3 -2.090685909802e-2 -2.744359756359e-3 1.400756110862e-1 -2.888020247982e-2 -3.604839031736e-2 -5.839278638850e-2 -3.293615995294e-2 -1.606144535406e-2 2.746039266748e-2 -5.006479457652e-2 3.286308641559e-2 8.497708332704e-2 
-3.417143208808e-2 -3.187399233263e-2 -7.760592320632e-2 6.188261014572e-2 1.545959167767e-1 -5.969628511148e-2 9.412341977082e-3 -2.719454801032e-2 -5.117146867099e-2 -6.341227660779e-3 -4.917262710399e-2 6.427155769693e-2 1.755909217325e-2 3.666932256088e-3 -1.296411217703e-1 -2.197564203390e-2 1.787111655692e-2 -4.547701241584e-3 -4.103350542889e-2 4.401872254582e-2 6.784804807462e-2 -7.009688017237e-2 3.077728815775e-2 3.337061781381e-2 1.350936029073e-2 6.986617968118e-2 -3.442331382720e-2 4.676214285287e-2 -3.928360615595e-3 3.202082137392e-2 6.310577883826e-2 5.975052179825e-2 8.918704146192e-2 -4.159048920912e-2 2.867716233662e-2 6.174973254143e-2 6.291269871549e-2 9.769047874681e-2 8.819964176698e-2 -1.694845514560e-2 1.969311834004e-2 -2.886796352310e-2 4.172979635894e-2 4.537227515133e-2 2.949752267249e-3 1.458907564228e-2 2.800140370366e-3 -8.292871308909e-2 -1.344763002754e-1 3.195347488090e-2 -7.935606266388e-3 5.849288326554e-2 -1.435223991926e-2 3.846395428047e-2 6.178566532235e-3 
-4.063069965729e-2 -5.764062283464e-2 -2.216225725746e-2 -4.115022026257e-3 -2.481136039867e-2 1.507620279123e-2 -2.517562153410e-3 -5.511350940165e-2 3.780423332331e-2 -1.803993649031e-2 2.859775208140e-2 -5.537767715717e-3 1.647003066875e-2 -6.647270283907e-2 -5.006311853615e-2 -3.547044182877e-2 7.161527436684e-2 -7.423566760889e-3 5.999400169180e-2 -7.206464489799e-2 1.011598524814e-2 -4.883590704593e-2 3.105369728013e-2 1.734320401210e-2 4.263134430622e-2 -5.339217640599e-2 4.504143730037e-2 2.245520725927e-3 1.487111045124e-2 -1.016039579191e-2 1.804936698436e-2 1.732872565916e-2 -3.961358929411e-2 -3.061617020123e-2 4.805637876688e-2 1.502885220190e-2 -2.128775230566e-2 7.182371260105e-3 5.276126836776e-2 7.851663117842e-2 8.893607040310e-3 5.776234439941e-4 -1.238875684612e-1 7.972198239945e-2 -3.189932771686e-3 4.625016002117e-2 -2.765171529243e-2 3.313701788006e-2 -1.452305798892e-1 -1.670615194496e-2 3.345230482913e-2 3.120835160507e-2 -5.923825101551e-2 1.683058279101e-1 6.727885517126e-3 
1.010164619605e-3 6.681840858498e-2 -1.307216413094e-1 -3.758853601742e-2 1.119774094198e-1 -1.260753116448e-1 1.600174338589e-1 2.484063957932e-1 -2.120120373459e-2 -2.002327788225e-1 -2.329971655022e-2 6.633420053364e-2 8.357367990445e-2 5.986138469832e-3 -2.630178503525e-2 -1.674480733784e-2 -3.981055845435e-2 -7.300260604487e-2 -3.073038398569e-2 -1.475208631957e-3 1.241134363818e-1 3.298218161685e-2 -4.272504805597e-2 1.868015677792e-2 1.061805682391e-1 1.597396738480e-1 -1.226841648550e-1 8.831551869097e-2 -1.524651094291e-2 6.915550478481e-2 -2.848712608016e-2 -1.299003220996e-2 5.357943457857e-2 -7.528944712260e-2 2.141358735918e-6 -1.032155774554e-2 1.230148800922e-2 -1.629523987211e-2 -2.140431500972e-2 -9.633630170424e-3 -1.145126737688e-2 -1.889925743971e-2 -1.050608559253e-1 -1.486479530724e-2 1.592715108492e-1 1.976465412343e-1 -1.977827304724e-1 -6.011253479020e-2 -5.083621524237e-2 -1.457957330384e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.744824605805e-2 7.490055825848e-2 -4.278650912711e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.532163606916e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.479740656365e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.532163606916e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018099955059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921878617051e-1 5.102117795013e-1 4.599746498278e-1 7.582224231246e-1 4.541349271429e-1 5.065815309346e-1 1.819883365360e-1 4.904298150115e-1 4.935968203173e-2 3.342532275987e-2 4.776334007166e-3 3.081809536108e-2 4.598919711564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018478061241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976353184129e-1 5.067030330514e-1 4.646672663940e-1 7.601733210846e-1 4.557297869969e-1 4.767418761975e-1 1.831718180709e-1 5.113866285350e-1 4.591760029979e-2 2.683724396740e-2 5.078395310856e-3 3.530933321635e-2 4.912643970330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988345850926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875413624591e-1 5.872352690218e-1 3.910558624833e-1 5.886761129128e-1 3.926510545634e-1 5.405475273974e-1 2.995156464205e-1 5.129373539845e-1 5.072667062186e-2 6.285476408883e-2 5.877839002742e-2 5.946729487264e-2 5.635854207183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033930392195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133957407490e-1 4.999372893585e-1 4.620302343088e-1 7.660779177609e-1 4.858571935044e-1 5.035229209536e-1 1.829496732888e-1 4.606774479748e-1 4.909582439111e-2 3.024688224462e-2 9.431620311508e-3 2.555958994944e-2 4.514805739957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014251448642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940163251065e-1 5.097301572455e-1 4.512499856980e-1 7.617040705585e-1 4.619140124395e-1 5.065707663503e-1 1.829000003134e-1 4.853315705032e-1 4.786013050689e-2 3.207283389451e-2 5.339341597843e-3 2.880057315920e-2 4.676168126856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991063233607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968069111164e-1 5.829107922511e-1 3.956102808346e-1 5.917263986856e-1 3.975230140474e-1 4.969151513057e-1 2.915357967429e-1 5.545861592571e-1 5.644592950499e-2 5.702172377033e-2 5.921949473131e-2 6.144690659009e-2 4.931467476908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980944485505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942716262911e-1 5.858341462523e-1 3.955165443455e-1 5.801432946977e-1 3.854884829359e-1 5.060803979457e-1 2.876712760341e-1 5.636397703281e-1 5.315314597636e-2 5.058983376443e-2 6.514289760539e-2 6.400688048233e-2 4.940618884624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019181182378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886166728632e-1 5.117234382277e-1 4.564896425911e-1 7.642260852064e-1 4.636037645702e-1 4.997195862036e-1 1.863732240677e-1 4.845326067687e-1 4.769983824396e-2 3.283014051072e-2 6.046977941758e-3 3.005229106676e-2 4.726691411578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989418715520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765779741731e-1 5.196642960223e-1 4.506466425465e-1 7.548450582067e-1 4.347396048852e-1 5.020411689626e-1 1.771731252500e-1 5.106676754494e-1 4.763819485400e-2 3.189647373330e-2 2.633608244420e-3 3.398315570614e-2 4.691173748619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996793306961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745597344766e-1 5.211688446924e-1 4.412543604353e-1 7.501709500236e-1 4.507034207149e-1 5.056843853956e-1 1.808943276618e-1 5.045513860752e-1 4.657736121776e-2 3.510647600418e-2 3.142607731125e-3 3.440671981157e-2 4.857273272096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007463902920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923056845481e-1 5.117071802971e-1 4.302866671178e-1 7.459985571377e-1 4.726940740057e-1 5.148740435264e-1 1.877993406392e-1 4.861580840173e-1 4.633375550290e-2 3.482236351967e-2 6.375097368879e-3 2.883289281318e-2 4.927616242602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973075312898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914090141477e-1 5.859661207990e-1 3.960382080459e-1 5.733924208834e-1 3.830669467110e-1 5.468086608660e-1 2.928053422279e-1 5.258494536650e-1 4.947769905838e-2 5.804244496682e-2 6.678643066284e-2 5.204854688003e-2 5.138402398350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020550445216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964141134596e-1 5.080254050443e-1 4.594726837128e-1 7.668195363510e-1 4.537407227234e-1 5.039935586754e-1 1.783923196236e-1 4.919987691185e-1 4.865547924571e-2 3.273345192789e-2 3.819940272626e-3 2.959847951987e-2 4.688598554118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019925934843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969063669533e-1 5.072830246908e-1 4.628441069239e-1 7.568798465552e-1 4.588551231086e-1 4.798752512645e-1 1.839749063394e-1 5.107316682898e-1 4.536369744425e-2 2.716235730293e-2 4.837466524060e-3 3.595394639144e-2 4.925817305476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991523968387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884767806068e-1 5.858362035101e-1 3.857594916087e-1 5.887202232840e-1 3.951148959420e-1 5.435227302992e-1 3.030432084264e-1 5.107228579786e-1 5.101565915229e-2 6.298517440561e-2 5.956450062654e-2 5.970886510595e-2 5.705337744126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038893653716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083899595837e-1 5.026744370691e-1 4.643458617510e-1 7.705202238601e-1 4.844517696620e-1 5.004536797601e-1 1.853793887195e-1 4.618120554442e-1 4.879602136373e-2 3.069827480754e-2 9.416198402248e-3 2.567496237725e-2 4.628082091532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013641264807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960462785294e-1 5.089359956227e-1 4.562135394884e-1 7.592590202904e-1 4.621122272555e-1 5.043517983352e-1 1.813710293782e-1 4.843674584501e-1 4.755054101020e-2 3.297585857347e-2 5.207659321842e-3 2.848315179211e-2 4.676670675968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997877225590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930927185886e-1 5.848415867310e-1 3.893287977350e-1 5.992378171301e-1 3.950941543711e-1 4.998238296157e-1 2.939568459445e-1 5.535744777104e-1 5.861460124077e-2 5.962026127293e-2 5.833008598409e-2 6.223162373298e-2 5.013042553313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972639476615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936672930944e-1 5.866416257384e-1 4.012077726275e-1 5.679090088821e-1 3.870736590577e-1 5.065750525143e-1 2.875015692719e-1 5.650789601091e-1 5.134433686019e-2 4.655097588112e-2 6.723106089929e-2 6.316420942374e-2 4.869395225486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012542279726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853141535842e-1 5.130598369489e-1 4.569248351414e-1 7.561057459436e-1 4.543977891645e-1 5.038795656085e-1 1.907707111161e-1 4.895061167817e-1 4.834914080531e-2 3.145988931832e-2 6.437259622684e-3 2.962001341942e-2 4.671722227154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997971924859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775009208814e-1 5.192101130169e-1 4.509071606809e-1 7.615480362172e-1 4.439320590746e-1 5.041642339285e-1 1.737354087971e-1 5.031451857840e-1 4.810574048032e-2 3.232256177766e-2 1.928219941816e-3 3.467759751631e-2 4.679468676206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999873742517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817664938314e-1 5.166691795704e-1 4.443805928472e-1 7.593049155177e-1 4.515607663054e-1 5.002852903744e-1 1.765313853422e-1 5.043675886065e-1 4.572394710165e-2 3.341417238694e-2 2.683716806990e-3 3.451885241440e-2 4.866684141165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993795421930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758621764253e-1 5.202126945722e-1 4.354321936714e-1 7.491920757182e-1 4.490703007236e-1 5.086458802761e-1 1.797936180159e-1 5.080489373773e-1 4.582607847322e-2 3.405078589146e-2 2.468868851714e-3 3.566042170045e-2 4.953139023294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014515007076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940283415635e-1 5.092183194371e-1 4.429457885887e-1 7.615406977359e-1 4.733053925854e-1 5.112390708635e-1 1.829018165655e-1 4.786954931361e-1 4.748458681225e-2 3.254634921514e-2 6.183115472219e-3 2.738070371842e-2 4.704533138263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012943543033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967267802272e-1 5.084250013224e-1 4.471538644273e-1 7.468296725269e-1 4.671878569359e-1 5.055992231330e-1 1.888698123426e-1 4.889417898219e-1 4.743729623802e-2 3.442896476127e-2 6.038388750371e-3 2.771988891703e-2 4.758500362936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024177212101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960941739088e-1 5.072040759293e-1 4.684313240531e-1 7.712292096673e-1 4.543531211043e-1 4.759574057884e-1 1.792569242422e-1 5.093780298021e-1 4.632616983230e-2 2.641363461535e-2 4.878003988171e-3 3.548177873607e-2 4.917336043340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985389993393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902506815515e-1 5.885961844383e-1 3.864775099779e-1 5.738940328642e-1 4.091021471200e-1 5.468951238470e-1 2.933140333777e-1 5.146627436687e-1 4.883888534486e-2 6.204274527815e-2 6.370618033337e-2 5.425478745683e-2 5.335493813446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976382335028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860510594639e-1 5.914122521144e-1 3.899338462665e-1 5.835816212405e-1 3.793327840198e-1 5.493086419268e-1 2.847338566531e-1 5.305726822711e-1 5.107737871252e-2 5.744158822943e-2 5.956015168922e-2 6.068126157472e-2 5.269521086572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979133213172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933451351053e-1 5.837651387942e-1 3.861354209078e-1 5.863726746350e-1 3.975374027028e-1 5.454555165319e-1 2.917918925277e-1 5.159772177213e-1 4.944438145280e-2 5.948161494908e-2 6.376536571283e-2 5.320902708530e-2 5.285242504642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988125650472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906892734265e-1 5.845785356249e-1 3.973034120906e-1 5.799204121589e-1 3.921281614181e-1 5.381236095114e-1 3.029675946280e-1 5.161111199793e-1 5.142711157096e-2 6.215766131122e-2 6.188129836022e-2 5.730911924133e-2 5.352834115063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035626547219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112705767879e-1 5.014712557802e-1 4.694468241840e-1 7.733043282645e-1 4.681612386981e-1 4.749926602642e-1 1.765000481251e-1 4.997736067053e-1 4.683299112393e-2 2.667687212064e-2 7.869441656751e-3 3.067202966430e-2 4.865467384416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998561002535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739876313082e-1 5.192468347676e-1 4.441434681260e-1 7.519742890032e-1 4.469476431760e-1 5.003598028096e-1 1.843037747942e-1 5.080151364422e-1 4.677579759126e-2 3.483255826184e-2 2.189144965110e-3 3.751676735597e-2 4.826815393439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995505587049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763874972032e-1 5.188598965138e-1 4.495563917125e-1 7.522984544193e-1 4.343014198717e-1 5.027227462649e-1 1.806854827424e-1 5.136796143224e-1 4.744295633994e-2 3.379965965069e-2 2.681605050917e-3 3.573611991854e-2 4.735374303826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012964582491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888286035879e-1 5.125755658640e-1 4.427965496489e-1 7.504700467970e-1 4.699229342337e-1 5.152890430896e-1 1.883834978713e-1 4.802160068101e-1 4.957667737873e-2 3.505562099259e-2 5.824305235636e-3 2.812125679089e-2 4.590447419045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010304482638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911087698351e-1 5.113322916594e-1 4.451121112043e-1 7.574570691433e-1 4.651032491957e-1 5.141354892781e-1 1.833763535060e-1 4.798316341077e-1 4.985555308402e-2 3.393433152366e-2 5.425821693348e-3 2.808391433677e-2 4.554789407036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973923242703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905200602874e-1 5.884663105519e-1 3.852441375198e-1 5.744977252898e-1 3.871912293627e-1 5.515970959733e-1 2.898928471091e-1 5.282370304458e-1 5.016232489411e-2 5.888811591246e-2 6.630799685651e-2 5.188489385811e-2 5.103347464202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997700541834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793666623196e-1 5.168474250937e-1 4.560001667296e-1 7.524052977041e-1 4.436359220579e-1 5.012956926632e-1 1.840275187081e-1 4.982708949677e-1 4.870466603491e-2 3.604367629749e-2 3.308329617451e-3 3.249061429751e-2 4.530367534300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997653064847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786431318871e-1 5.174017116804e-1 4.446405132744e-1 7.629383342476e-1 4.471847828546e-1 5.010597568051e-1 1.759837914652e-1 5.057289783316e-1 4.688191604455e-2 3.298965985243e-2 2.528615354716e-3 3.425197007818e-2 4.741990297107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998490970834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775127313009e-1 5.187513313624e-1 4.415784845416e-1 7.566864647977e-1 4.514152616422e-1 5.061662899356e-1 1.767986284046e-1 5.041049207805e-1 4.669759379434e-2 3.493518807136e-2 2.179523195655e-3 3.369755529622e-2 4.796699771055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996902590790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804683151699e-1 5.173223683627e-1 4.514694118766e-1 7.602058565779e-1 4.392616472293e-1 5.022433689559e-1 1.744360944561e-1 5.069837985736e-1 4.782519417454e-2 3.521995533840e-2 2.064522019566e-3 3.282199618534e-2 4.658006187005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001818583694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816099404762e-1 5.156250854809e-1 4.487693175591e-1 7.684044904661e-1 4.466746695756e-1 4.973677215206e-1 1.721824211046e-1 5.059729403390e-1 4.635412363092e-2 3.542574884724e-2 2.031730894409e-3 3.355748299701e-2 4.784291080183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997701687045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835784896475e-1 5.154451516321e-1 4.482164023994e-1 7.647496736918e-1 4.479036893725e-1 5.081082746563e-1 1.677691827562e-1 4.976330212477e-1 4.843394465237e-2 3.578301863736e-2 1.935923755750e-3 3.264979751300e-2 4.549511708323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000098141224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853087428007e-1 5.144712049757e-1 4.464531142468e-1 7.701764746940e-1 4.516831162370e-1 5.076160335611e-1 1.669274812304e-1 4.940256001106e-1 4.867550359999e-2 3.577301758894e-2 1.698178506860e-3 3.192320682105e-2 4.536646685087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992102161020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766369231757e-1 5.184128306781e-1 4.491278498336e-1 7.468810714844e-1 4.439680073108e-1 5.069760260190e-1 1.866299569568e-1 4.976661884910e-1 4.922440164810e-2 3.602241134399e-2 2.886146376412e-3 3.189904284442e-2 4.577130485767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013819672241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911528332520e-1 5.106117567232e-1 4.758060645222e-1 7.519675989353e-1 4.403254315545e-1 4.683309192199e-1 1.908709031175e-1 5.228563502340e-1 4.579135009737e-2 2.530593362740e-2 6.548884415263e-3 3.559970904754e-2 4.865193749445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999168148667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766362675090e-1 5.187603129067e-1 4.447680566481e-1 7.606283348774e-1 4.456445425461e-1 5.035127126579e-1 1.758985460279e-1 5.069461015480e-1 4.732891061271e-2 3.339191388896e-2 1.934100551780e-3 3.614373265584e-2 4.757461623684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993462282204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807521499655e-1 5.181004105254e-1 4.497376258376e-1 7.473598453149e-1 4.468531469054e-1 4.983067384499e-1 1.822832149374e-1 5.064511551160e-1 4.694053492538e-2 3.237864959855e-2 3.910335717938e-3 3.316277068026e-2 4.722570422936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015919383714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996845942489e-1 5.049512865534e-1 4.920847867408e-1 7.443440850631e-1 4.462686780947e-1 4.542254259334e-1 1.971723261775e-1 5.159061109239e-1 4.531798875904e-2 2.497295982037e-2 8.562803802647e-3 3.492078232347e-2 4.750755527224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994650574707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746920600884e-1 5.197523798484e-1 4.439440653542e-1 7.447057000952e-1 4.389119594983e-1 5.113906030025e-1 1.878498845418e-1 5.058078820602e-1 4.901892234549e-2 3.680884347809e-2 2.830454564173e-3 3.292896342189e-2 4.600885640821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991743784770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774610176684e-1 5.204493891765e-1 4.419962986970e-1 7.507277691272e-1 4.447652013321e-1 5.039619185580e-1 1.778189209190e-1 5.104197228247e-1 4.748515603455e-2 3.241509181877e-2 2.560964079183e-3 3.381313265509e-2 4.786920187957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998228154576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757791703698e-1 5.197539235713e-1 4.507392287522e-1 7.508547859648e-1 4.403034958822e-1 4.998984620495e-1 1.794579610005e-1 5.129331262687e-1 4.706254150766e-2 3.216518449006e-2 2.702674564750e-3 3.872348773955e-2 4.785411241539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025977588009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057694687374e-1 5.001287107336e-1 4.790140881899e-1 7.771236410422e-1 4.541735878148e-1 4.641078834572e-1 1.767787052099e-1 5.070738423787e-1 4.572006098164e-2 2.649527867582e-2 6.324519390765e-3 3.532286953836e-2 4.794493185821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997613392521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760443070947e-1 5.194261129987e-1 4.411426985591e-1 7.555533231673e-1 4.430778657750e-1 5.097904424190e-1 1.795461175271e-1 5.086111467361e-1 4.743804094191e-2 3.489057253216e-2 1.836863780402e-3 3.271186954698e-2 4.754403144232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995422938235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820077198862e-1 5.163015572994e-1 4.437355240067e-1 7.626254206764e-1 4.455781770534e-1 5.049037649903e-1 1.740688007004e-1 5.038995948301e-1 4.765625771378e-2 3.341457904358e-2 2.250943975510e-3 3.219597093722e-2 4.678462712232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003381320959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830888836820e-1 5.154680032328e-1 4.534383103735e-1 7.546047104048e-1 4.461222668000e-1 5.004858714578e-1 1.764476664164e-1 5.053252838626e-1 4.806159585650e-2 3.329532886363e-2 2.912791462192e-3 3.737294304142e-2 4.675766550544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023577251466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044411346391e-1 5.030892513327e-1 4.846657148834e-1 7.596638331836e-1 4.547170291120e-1 4.603979000372e-1 1.857221204093e-1 5.101245815329e-1 4.518099812993e-2 2.531925350741e-2 7.169940229768e-3 3.511294986421e-2 4.797254460414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996889449025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788003786832e-1 5.179020418279e-1 4.478336103981e-1 7.537009319255e-1 4.451639270933e-1 5.069974529526e-1 1.786342863235e-1 5.026087795710e-1 4.841348517456e-2 3.521134713332e-2 2.829297481422e-3 3.246088980748e-2 4.633302065344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993192368315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794740170944e-1 5.183542132874e-1 4.426237522974e-1 7.585106627296e-1 4.447764776638e-1 5.052613169394e-1 1.727096995543e-1 5.090584170593e-1 4.690064252914e-2 3.302051161725e-2 1.925567050554e-3 3.266280760752e-2 4.791428288448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993525489723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774418542960e-1 5.192884610387e-1 4.463070399595e-1 7.533411494976e-1 4.440042766596e-1 5.010841634551e-1 1.792822825243e-1 5.081768952471e-1 4.748079449543e-2 3.285335776709e-2 3.188175728720e-3 3.392032346613e-2 4.715671558805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995298286211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757983731792e-1 5.183777724543e-1 4.544119580157e-1 7.480028122299e-1 4.448690262199e-1 4.982380843668e-1 1.885330144431e-1 4.998980070814e-1 4.841678555712e-2 3.577623380884e-2 4.327379526968e-3 3.311146524760e-2 4.553737407993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010545923242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902804294384e-1 5.108150724251e-1 4.693625551109e-1 7.598692045743e-1 4.412670895128e-1 4.715246699665e-1 1.850711149633e-1 5.209835297696e-1 4.593172551120e-2 2.600196282315e-2 6.001246144798e-3 3.485062668180e-2 4.858669631978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996972381006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779936016353e-1 5.184515034079e-1 4.445061187115e-1 7.533965670617e-1 4.489397394063e-1 5.075003831255e-1 1.780170270201e-1 5.027845467018e-1 4.788760119474e-2 3.422100761940e-2 2.686485551093e-3 3.409174462397e-2 4.649605494708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996889631491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791541615588e-1 5.182151534736e-1 4.443690940712e-1 7.650320589116e-1 4.477893367372e-1 5.072853554851e-1 1.710528479612e-1 5.013191804109e-1 4.831389782689e-2 3.389395613059e-2 1.861957123798e-3 3.207962480520e-2 4.652300699493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001497482610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757424897229e-1 5.197866137545e-1 4.534667181280e-1 7.576052101358e-1 4.457480845336e-1 4.932271014082e-1 1.816559478953e-1 5.067494096602e-1 4.614731059559e-2 3.546165723670e-2 3.176924589853e-3 3.453972914440e-2 4.819028580467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002517313701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819987907414e-1 5.158359354130e-1 4.463988401286e-1 7.603910969633e-1 4.506765630545e-1 4.983524916492e-1 1.761371568087e-1 5.057281216417e-1 4.644943677321e-2 3.371519414394e-2 2.573197631990e-3 3.627955289240e-2 4.798093585911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994148172174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756366165385e-1 5.198503280603e-1 4.425341043276e-1 7.497676417834e-1 4.385651773553e-1 5.099872083837e-1 1.814921601519e-1 5.082393160955e-1 4.849572579186e-2 3.431123119127e-2 2.449698359019e-3 3.612692139577e-2 4.669204274028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017041000194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925557931721e-1 5.105838388604e-1 4.410335726011e-1 7.578025129523e-1 4.778439014973e-1 5.112825728326e-1 1.867770232687e-1 4.771869790030e-1 4.788700007521e-2 3.422658511285e-2 6.011385493228e-3 2.675777607574e-2 4.709205924951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982289361701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889292923515e-1 5.882768742567e-1 3.806492907240e-1 5.758993621264e-1 3.989616172748e-1 5.527467720793e-1 2.963819558414e-1 5.183940306348e-1 5.008606985610e-2 6.191866508051e-2 6.483030114385e-2 5.233834728516e-2 5.287678304688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016515923808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888125355510e-1 5.122023760235e-1 4.730132401022e-1 7.597155134178e-1 4.450359232085e-1 4.725559969361e-1 1.844204960486e-1 5.160629160023e-1 4.601235578455e-2 2.535895392575e-2 5.802984111450e-3 3.886394900342e-2 4.865868369281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015731616583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904772721794e-1 5.125019845781e-1 4.755549336297e-1 7.602674083237e-1 4.337538429143e-1 4.721239418149e-1 1.784944173686e-1 5.270261498878e-1 4.644450666577e-2 2.593543902107e-2 4.724958610430e-3 3.924587344241e-2 4.918088814714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981427632889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889819622786e-1 5.868383832982e-1 3.894034918883e-1 5.869566885998e-1 3.815314437180e-1 5.469868352609e-1 2.942498393862e-1 5.241210080384e-1 5.181180247435e-2 5.925480603501e-2 6.071419162659e-2 5.662140819667e-2 5.395577208822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014572974661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948461902610e-1 5.081448583700e-1 4.396269497110e-1 7.591397303157e-1 4.689499885055e-1 5.129462443651e-1 1.865295670456e-1 4.834025388974e-1 4.757931420011e-2 3.358347484786e-2 5.453149170465e-3 2.732379466566e-2 4.704717430517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010834468221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910015999520e-1 5.095414177274e-1 4.568428834733e-1 7.620092319005e-1 4.444221434452e-1 5.046060964411e-1 1.834776853725e-1 4.965995018930e-1 4.906985768987e-2 3.189477210588e-2 5.750381911995e-3 2.937334850693e-2 4.624554780191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996196363357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746359880568e-1 5.207886849796e-1 4.359186902610e-1 7.528617667282e-1 4.521794055483e-1 5.095084906840e-1 1.773976248922e-1 5.073812247337e-1 4.646812879648e-2 3.403184404107e-2 2.288976418689e-3 3.391476610182e-2 4.882077211532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994912213086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756113949158e-1 5.194796461355e-1 4.360175521743e-1 7.564719082487e-1 4.533305213726e-1 5.090710535406e-1 1.764141467661e-1 5.042565146527e-1 4.608948972718e-2 3.410882162393e-2 2.597469892449e-3 3.295604684508e-2 4.850764719159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016737967620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965267724286e-1 5.091209130015e-1 4.628099843463e-1 7.548311255205e-1 4.482740390541e-1 5.106211482068e-1 1.816857100976e-1 4.892713194001e-1 5.023621954799e-2 3.450448606332e-2 4.673890475746e-3 2.837689000404e-2 4.580546947365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037727412052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.081502819493e-1 5.061210028299e-1 4.701657059702e-1 7.640347829691e-1 4.966252084855e-1 4.988970016465e-1 1.792116206274e-1 4.532285397201e-1 4.921725065387e-2 3.012179669092e-2 1.126739639741e-2 2.489809237886e-2 4.578873173246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977354366107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893795779943e-1 5.900434740241e-1 3.892044907293e-1 5.694600865011e-1 3.968365900511e-1 5.208364700261e-1 2.851966048430e-1 5.574162198915e-1 5.303370496266e-2 5.071448818660e-2 6.383181460765e-2 6.245779118236e-2 4.894305310710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996109132175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954757071088e-1 5.855836606214e-1 3.948701456005e-1 5.855576627799e-1 3.981213954753e-1 5.094608203155e-1 2.945693953885e-1 5.475720166528e-1 5.704793907422e-2 5.868194363277e-2 5.873529221627e-2 6.199098428300e-2 4.844216902575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023694148224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019685452578e-1 5.069381397244e-1 4.656039840197e-1 7.520625038378e-1 4.594026384470e-1 5.020699158862e-1 1.839713145650e-1 4.868337568367e-1 4.956127089747e-2 3.330151616114e-2 5.230668353705e-3 2.986929500627e-2 4.688059923050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988488823292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983349924937e-1 5.820742640991e-1 3.994231635494e-1 5.967977163949e-1 3.817357907581e-1 5.362045736466e-1 2.929615502605e-1 5.220113338205e-1 5.226703544746e-2 5.655277536891e-2 5.677554579493e-2 5.892575310285e-2 5.442432855512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974512271888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876700529453e-1 5.894009865666e-1 3.900098671016e-1 5.474016100186e-1 4.124283332170e-1 5.422256398695e-1 3.059423205191e-1 5.158979212497e-1 4.671509530209e-2 6.287717642302e-2 6.869282976698e-2 5.193957867420e-2 5.331086023454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022178231657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036353567165e-1 5.030606307571e-1 4.724280957954e-1 7.616513550871e-1 4.554781726067e-1 4.712602441731e-1 1.849806495702e-1 5.069982302230e-1 4.597749052408e-2 2.610391778491e-2 6.480733861489e-3 3.547332386677e-2 4.865003069036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993567113123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802252583384e-1 5.169470552776e-1 4.589117447891e-1 7.528671894428e-1 4.412421607482e-1 4.911901475288e-1 1.810862051904e-1 5.064130552664e-1 4.747196066690e-2 3.054454598485e-2 3.953631658376e-3 3.626718591206e-2 4.644697231889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978483214060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871601423437e-1 5.910126003108e-1 3.830015334685e-1 5.670281624293e-1 4.134847138907e-1 5.481874385023e-1 2.891173107753e-1 5.202766591337e-1 4.702179725801e-2 6.150928182045e-2 6.558566302029e-2 5.071000590750e-2 5.438790519935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995794031847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022559151592e-1 5.798287592661e-1 4.041924960536e-1 5.902689492504e-1 3.947589408819e-1 5.316497559081e-1 2.961709011613e-1 5.157033548209e-1 5.123977198823e-2 5.736370899656e-2 5.982851828655e-2 5.853202681838e-2 5.400093325555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019022033353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014638680604e-1 5.039970301074e-1 4.980979101182e-1 7.497221297155e-1 4.506181852671e-1 4.469807029133e-1 1.944389639048e-1 5.130903109925e-1 4.498692877663e-2 2.394541024542e-2 8.616214825635e-3 3.572415393382e-2 4.734022449279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996227326213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841981161987e-1 5.164496526348e-1 4.504535296167e-1 7.549386451470e-1 4.523629382359e-1 4.954127644240e-1 1.776530410532e-1 5.018638879779e-1 4.680865884059e-2 3.190007440475e-2 3.463785980611e-3 3.357394232166e-2 4.714828937758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975106756083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846461328431e-1 5.907546401493e-1 3.966500435304e-1 5.640793348844e-1 3.930899193698e-1 5.419344067141e-1 2.977953585210e-1 5.266238831286e-1 4.837384387589e-2 5.858459057001e-2 6.593667943899e-2 5.396648971488e-2 5.267143334268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028044791165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028601371821e-1 5.081720264701e-1 4.385026873292e-1 7.628874483973e-1 5.059760742709e-1 5.155449556397e-1 1.799879442544e-1 4.537428207956e-1 4.850235247560e-2 3.128728244979e-2 1.063011363830e-2 2.374779630893e-2 4.620315195339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993027776468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780488635421e-1 5.176172021553e-1 4.552092467137e-1 7.437611093704e-1 4.371776422769e-1 5.040103637638e-1 1.888712713256e-1 5.017706760136e-1 4.933702521971e-2 3.531883489450e-2 3.684907496566e-3 3.279822192690e-2 4.542241176904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990994741627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762979025118e-1 5.200547972139e-1 4.460389750310e-1 7.510495824351e-1 4.453604830446e-1 5.043921041142e-1 1.786783298479e-1 5.050532836452e-1 4.766635958309e-2 3.329581120110e-2 3.132389514364e-3 3.322164591597e-2 4.675307756863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035108557285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138333536583e-1 4.999903665210e-1 4.629729640220e-1 7.540389859357e-1 4.831680399951e-1 4.995224895191e-1 1.943774069083e-1 4.668504485902e-1 4.846860447579e-2 2.845182458088e-2 1.148916966213e-2 2.661321202876e-2 4.533169138782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985080368534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.818881450775e-1 5.892373879139e-1 3.921904533811e-1 5.768765713225e-1 3.917717811512e-1 5.382378342649e-1 3.066234124140e-1 5.183619858770e-1 5.029281730087e-2 6.271411412608e-2 6.146801244348e-2 5.910140459690e-2 5.631644866498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022091741117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040288197253e-1 5.038018181779e-1 4.759069130983e-1 7.534374641498e-1 4.575229942727e-1 4.669014589622e-1 1.901987923150e-1 5.077139054309e-1 4.563435907013e-2 2.580096280960e-2 6.993221507132e-3 3.560081760936e-2 4.855021398836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018131377272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976674086722e-1 5.062227432800e-1 4.666693099301e-1 7.529185427887e-1 4.530688075614e-1 4.910317700878e-1 1.954962455086e-1 4.928099697693e-1 4.793023855410e-2 3.011232395917e-2 7.408540156853e-3 3.119596408223e-2 4.559951292107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011912805666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919423906616e-1 5.090168042309e-1 4.593387894693e-1 7.544588891462e-1 4.444947074970e-1 4.953041318284e-1 1.953872026432e-1 4.983307663380e-1 4.811454093920e-2 3.082386985312e-2 7.077694598807e-3 3.139247667601e-2 4.623054178396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993303675229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955454189949e-1 5.808899525092e-1 3.914462771583e-1 5.925269339453e-1 3.985022163956e-1 4.817679353845e-1 2.974935285834e-1 5.664381467121e-1 5.475222577508e-2 5.242810221451e-2 6.350833690876e-2 6.560754378383e-2 5.239705686395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995190579271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049007864526e-1 5.772880818602e-1 4.026985278276e-1 5.910347331113e-1 4.055107793726e-1 4.732473661540e-1 2.991700765609e-1 5.562753846649e-1 5.447054406291e-2 5.100983218538e-2 6.427017854134e-2 6.467987731935e-2 5.063441115755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007013097965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918831536743e-1 5.104081285504e-1 4.569234381666e-1 7.510720134408e-1 4.401791731378e-1 4.985956626923e-1 1.948538972973e-1 4.983435450368e-1 4.897477874588e-2 3.212792636505e-2 6.512134641002e-3 3.106095890711e-2 4.607828731009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017334236560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884904519381e-1 5.122254690949e-1 4.640262813521e-1 7.632197992344e-1 4.434441472401e-1 4.820479423375e-1 1.817609558154e-1 5.197173123252e-1 4.659166567322e-2 2.626356928091e-2 4.673514448999e-3 3.587667879968e-2 4.899644901959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997804457114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757669039055e-1 5.203483212748e-1 4.320468288865e-1 7.560252142198e-1 4.466177042506e-1 5.121321679224e-1 1.790073277193e-1 5.080703879183e-1 4.728236039572e-2 3.429464415716e-2 2.399661741857e-3 3.536555263613e-2 4.844738208620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996302646341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758221016512e-1 5.205485831244e-1 4.449713626145e-1 7.501794514498e-1 4.453607729777e-1 5.019407062727e-1 1.821379252933e-1 5.076594007880e-1 4.694289412058e-2 3.414453342672e-2 3.514959251777e-3 3.473483755915e-2 4.834511781092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016308460549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933228413935e-1 5.101694483691e-1 4.665053600440e-1 7.611559166721e-1 4.424993447355e-1 4.800068347129e-1 1.807946971738e-1 5.197134665316e-1 4.625177232391e-2 2.642536747863e-2 4.890887173899e-3 3.562137641993e-2 4.895114752006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994702564884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733884800587e-1 5.215962050422e-1 4.451906847788e-1 7.517911858452e-1 4.411057716797e-1 5.104870350994e-1 1.782966964803e-1 5.076098748645e-1 4.845184254191e-2 3.431157717064e-2 2.257802889473e-3 3.341184617866e-2 4.680356225413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992645170145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740013126230e-1 5.207092573043e-1 4.461609242952e-1 7.501790031768e-1 4.336269793818e-1 5.047009713083e-1 1.799315568706e-1 5.177820224152e-1 4.778945057063e-2 3.330488154251e-2 2.386358141148e-3 3.454597287408e-2 4.752647964126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996613115725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775814936461e-1 5.181465102328e-1 4.466442972103e-1 7.619300086002e-1 4.407221711516e-1 5.040933473565e-1 1.742759091088e-1 5.086540431244e-1 4.728434904537e-2 3.314955062252e-2 1.817501911104e-3 3.493438729532e-2 4.737954642028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998569379366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806974582991e-1 5.172978778142e-1 4.453549238412e-1 7.632137225248e-1 4.446964799300e-1 5.057917212054e-1 1.716219795506e-1 5.066971899627e-1 4.700336178134e-2 3.280047985320e-2 1.754741756781e-3 3.410467098109e-2 4.753477186615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020023509682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954677819229e-1 5.083824045341e-1 4.658411883772e-1 7.631842146440e-1 4.485187073408e-1 5.035489793703e-1 1.793245367407e-1 4.909113442349e-1 5.013073870510e-2 3.503635942672e-2 4.878778830112e-3 2.878487732590e-2 4.601359822971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993599372857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745550267097e-1 5.197672796446e-1 4.369731169645e-1 7.531053806196e-1 4.519729019134e-1 5.110941471909e-1 1.816853076003e-1 4.993995932644e-1 4.734167219911e-2 3.542389633516e-2 2.966339396197e-3 3.197401363458e-2 4.734069738485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016784981216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976173876619e-1 5.067499894924e-1 4.560812758940e-1 7.456440193273e-1 4.792327939038e-1 5.052294837676e-1 1.944332531867e-1 4.701689917172e-1 4.735815969707e-2 3.228229304389e-2 7.834379994696e-3 2.816301568107e-2 4.598993784830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997347003176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030473602814e-1 5.784804384732e-1 3.991519061093e-1 5.995314363428e-1 3.978864515704e-1 5.068853573839e-1 2.937756945420e-1 5.375962944292e-1 5.840404811846e-2 6.154066233852e-2 5.618520327750e-2 5.592262409524e-2 4.893952621453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019583145690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911007959349e-1 5.137146316032e-1 4.746761162470e-1 7.554593663523e-1 4.720404363199e-1 4.900421826338e-1 1.851201346271e-1 4.754418289821e-1 4.803861139968e-2 3.331373541821e-2 7.464923806811e-3 2.675678285395e-2 4.641359951143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975893019259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887720274447e-1 5.919504268598e-1 4.171017112962e-1 5.513078705651e-1 3.878431806312e-1 5.083724227536e-1 2.956650288331e-1 5.557617209287e-1 5.143321331642e-2 4.721350649843e-2 6.957627580118e-2 6.467291306740e-2 4.622272126296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987091529956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969578510364e-1 5.831286511500e-1 3.886872397933e-1 6.013779008107e-1 3.935966446851e-1 5.169047946562e-1 2.883034769163e-1 5.405373536571e-1 5.917002658883e-2 6.305735126418e-2 5.262879614862e-2 5.338298223612e-2 4.935846101277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016505260403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985200376484e-1 5.057725316112e-1 4.540752482708e-1 7.511531640566e-1 4.813844998660e-1 5.071875168445e-1 1.915443399356e-1 4.657300308359e-1 4.754921230045e-2 3.331339351667e-2 7.606987860770e-3 2.724477444259e-2 4.542352321325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993778906963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840164310209e-1 5.161756383168e-1 4.528953086044e-1 7.619424638211e-1 4.434273613454e-1 4.975770248313e-1 1.713666732767e-1 5.059554194668e-1 4.721653776618e-2 3.150598431810e-2 2.308241112832e-3 3.229100320991e-2 4.710081987286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991456246512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774929034060e-1 5.189797192808e-1 4.392584631124e-1 7.486210845823e-1 4.494293063671e-1 5.064764655138e-1 1.828663222500e-1 5.043114830459e-1 4.601298974777e-2 3.271158361698e-2 2.987343502867e-3 3.348727475227e-2 4.882130733342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995234809255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808229590595e-1 5.181138484946e-1 4.404146738856e-1 7.489628630776e-1 4.562535593121e-1 5.052613520320e-1 1.806562064598e-1 5.006842316274e-1 4.572866031547e-2 3.318276697145e-2 3.797728147174e-3 3.299832081177e-2 4.835763906044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994426121841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774175070094e-1 5.188360396061e-1 4.492642092182e-1 7.546696608329e-1 4.371236426992e-1 5.072940714474e-1 1.771518795821e-1 5.077470218917e-1 4.820385539022e-2 3.342147165969e-2 2.668857590044e-3 3.368495510837e-2 4.694294980544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995300681468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832214261256e-1 5.160909589372e-1 4.472180269464e-1 7.624357228968e-1 4.506253545077e-1 4.995029161812e-1 1.713348881236e-1 5.036875825574e-1 4.647889235412e-2 3.250213221954e-2 2.120795008606e-3 3.231956810186e-2 4.776241750808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995545755015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814831458970e-1 5.173913824296e-1 4.462705129918e-1 7.591527874037e-1 4.483193651790e-1 5.058285111057e-1 1.729940096929e-1 5.031928931914e-1 4.733629963070e-2 3.213084846849e-2 1.937680335831e-3 3.232063097153e-2 4.718768771727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995142476018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798125033282e-1 5.172274492307e-1 4.500311874705e-1 7.538252121404e-1 4.466668102439e-1 5.015722820843e-1 1.808224795751e-1 5.019289183835e-1 4.756555669052e-2 3.214506732533e-2 3.371352329878e-3 3.364089498313e-2 4.653276223242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017839755650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995222525286e-1 5.063044393951e-1 4.776269032659e-1 7.490672247361e-1 4.468734795996e-1 4.680396160523e-1 1.902188344102e-1 5.173226012753e-1 4.564593818187e-2 2.510696349476e-2 6.680000473201e-3 3.683642240873e-2 4.859507982857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996923990053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786641647922e-1 5.186242312077e-1 4.437531158745e-1 7.573636362629e-1 4.487737213168e-1 5.061049634558e-1 1.768692369939e-1 5.024694863990e-1 4.791547990074e-2 3.340925834154e-2 2.498893593957e-3 3.368389591562e-2 4.679390599857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994598796813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809867131423e-1 5.170848238352e-1 4.500202161894e-1 7.560469542750e-1 4.420186415178e-1 5.020869041815e-1 1.775794405438e-1 5.047130189689e-1 4.791402916168e-2 3.352111493888e-2 2.949153435001e-3 3.306119141671e-2 4.661659520689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019759499484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992882456224e-1 5.066805503036e-1 4.530789685946e-1 7.580712416324e-1 4.775319608232e-1 4.993274276214e-1 1.854995183195e-1 4.786361071853e-1 4.713284569609e-2 3.245571970825e-2 6.086619315810e-3 2.893137075561e-2 4.703892390558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993638765154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939978171985e-1 5.859649516362e-1 3.862834214484e-1 5.910219312804e-1 4.023668441780e-1 5.433947536463e-1 2.916994843454e-1 5.137983826400e-1 5.038086074949e-2 6.278197705552e-2 5.790408116463e-2 5.832435704867e-2 5.571990276249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997230546370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737279511551e-1 5.212209393218e-1 4.543419526586e-1 7.593451060997e-1 4.429256577760e-1 4.939296992929e-1 1.792815381779e-1 5.060171071692e-1 4.735052956027e-2 3.391433118079e-2 2.413849329058e-3 3.536127742338e-2 4.740060722554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007005858307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892322371058e-1 5.129415133099e-1 4.705509998341e-1 7.523581561527e-1 4.442611549101e-1 4.700441916798e-1 1.859480644072e-1 5.200489873510e-1 4.564966238093e-2 2.523395556611e-2 6.332667213001e-3 3.544011669609e-2 4.896415170045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972437970985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965259301670e-1 5.866456347058e-1 4.019337022095e-1 5.737240805510e-1 3.866261624359e-1 5.414250210646e-1 2.817342749046e-1 5.278942890590e-1 4.943662671911e-2 5.571182552006e-2 6.391952100053e-2 5.582094250168e-2 5.103996014640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037152000309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164920562126e-1 4.970205521778e-1 4.759236294461e-1 7.701809493263e-1 4.704894057246e-1 4.681843376452e-1 1.830098959305e-1 4.953435381931e-1 4.642911139689e-2 2.660800872383e-2 9.612769198468e-3 2.973425823236e-2 4.812348810152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023397165670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924073819165e-1 5.108298594918e-1 4.509254740699e-1 7.662849864516e-1 4.739531375105e-1 4.992878136731e-1 1.785277582290e-1 4.852190000481e-1 4.697681731558e-2 3.687748533064e-2 5.675950761830e-3 2.842398110455e-2 4.800751976674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006311669171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798502339718e-1 5.153064680524e-1 4.470761603571e-1 7.736663217323e-1 4.550806622330e-1 4.981152426140e-1 1.741713542554e-1 4.972257227103e-1 4.634115840769e-2 3.419501443320e-2 1.973961771490e-3 3.562283839961e-2 4.768653023275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999789337932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771064076204e-1 5.176439643092e-1 4.465383944041e-1 7.505995657652e-1 4.503354809506e-1 4.989977431178e-1 1.853187217140e-1 5.047508542441e-1 4.678383876145e-2 3.489373199698e-2 3.126780982362e-3 3.611950585178e-2 4.757434821444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993400631626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753588176945e-1 5.206849686970e-1 4.442118667811e-1 7.496052832382e-1 4.410716864818e-1 5.115604882724e-1 1.803090616395e-1 5.040629773688e-1 4.908155724160e-2 3.385147351358e-2 2.394328206741e-3 3.482324183355e-2 4.638488065758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981493714310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896966752553e-1 5.871505184529e-1 3.866574260133e-1 5.869591641384e-1 3.891623405549e-1 5.496592471078e-1 2.883596429743e-1 5.230357129047e-1 5.068560927857e-2 6.002061550355e-2 6.021064857878e-2 5.635305075525e-2 5.354306279221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983618893902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910780162770e-1 5.868999919293e-1 3.862036024326e-1 5.816406510397e-1 3.940290368481e-1 5.474377594112e-1 2.911267943287e-1 5.227340839457e-1 5.004566294891e-2 6.057490687894e-2 6.333315867963e-2 5.543819414742e-2 5.307703503479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010696338988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930337567283e-1 5.108721918336e-1 4.625166840920e-1 7.601352937521e-1 4.416005862612e-1 4.781054033332e-1 1.807821629761e-1 5.224250056759e-1 4.653297055604e-2 2.592926057540e-2 4.919719699860e-3 3.500613606601e-2 4.883716743889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997427221765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779156409881e-1 5.182004638272e-1 4.478377690094e-1 7.553032898228e-1 4.454363482922e-1 5.054827134271e-1 1.778464696323e-1 5.051655679220e-1 4.788547965393e-2 3.322778407357e-2 2.417691849103e-3 3.396902143334e-2 4.673898183420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997553860527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789479830013e-1 5.184025306152e-1 4.423817885759e-1 7.580834191509e-1 4.439677757305e-1 5.080145140540e-1 1.756883738944e-1 5.082751803113e-1 4.720712808511e-2 3.318812811669e-2 1.849916870438e-3 3.354106674666e-2 4.800605537451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013211758313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917457582938e-1 5.101020812934e-1 4.413004835555e-1 7.591736046087e-1 4.712496616981e-1 5.128513495723e-1 1.826329979819e-1 4.828595846765e-1 4.784345251414e-2 3.343425493980e-2 5.102698359159e-3 2.778211459300e-2 4.713371622638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994741534197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784767629667e-1 5.190171453832e-1 4.481230311310e-1 7.554621095070e-1 4.420648903790e-1 5.085220246733e-1 1.750588696942e-1 5.036724059571e-1 4.845640551501e-2 3.375598799188e-2 2.368676702708e-3 3.325105812710e-2 4.651216616911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993991102391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804543139190e-1 5.181908981749e-1 4.406784329477e-1 7.523120496959e-1 4.505824054954e-1 5.044462577944e-1 1.784227873380e-1 5.051882642271e-1 4.572434155750e-2 3.312825858299e-2 3.081527640988e-3 3.286231934167e-2 4.891924567564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976697709781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921109976939e-1 5.859312006525e-1 4.214336096593e-1 5.593054390170e-1 3.922341707815e-1 4.981306557203e-1 2.949794020027e-1 5.555397020392e-1 5.161291127725e-2 4.705614196682e-2 6.861703884460e-2 6.290785801541e-2 4.683858211040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016374100037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951135888847e-1 5.097203377110e-1 4.606016511555e-1 7.522287641614e-1 4.653910635625e-1 5.016655362641e-1 1.872460464868e-1 4.828064718680e-1 4.748084860585e-2 3.228460071275e-2 7.045612741285e-3 2.819739213782e-2 4.659218574499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998425900971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749840872698e-1 5.200421812637e-1 4.429468883246e-1 7.584956067406e-1 4.435630199407e-1 5.078785829229e-1 1.762410079486e-1 5.097394334961e-1 4.755172183243e-2 3.475579147217e-2 1.691864271613e-3 3.279135449637e-2 4.774436099180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001273698163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799655110412e-1 5.163911724332e-1 4.476145406583e-1 7.648756033134e-1 4.427138879302e-1 5.052814013468e-1 1.758618938000e-1 5.038702459480e-1 4.817495803064e-2 3.540381219115e-2 2.073979827518e-3 3.277569250950e-2 4.627099913299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996260565882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765374351293e-1 5.187199495492e-1 4.374230960242e-1 7.547036252322e-1 4.502523704795e-1 5.128597357435e-1 1.793466977442e-1 5.003761535496e-1 4.760381361848e-2 3.601485285015e-2 2.672441841759e-3 3.262256113031e-2 4.712783298988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018683959979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973085212743e-1 5.061740619271e-1 4.644635264835e-1 7.679226454966e-1 4.517817370774e-1 5.019549884569e-1 1.796133044612e-1 4.862651199234e-1 4.943747299678e-2 3.333135617234e-2 5.811526438518e-3 2.922309352785e-2 4.539660574258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003036788243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808181388100e-1 5.169765516418e-1 4.505953338308e-1 7.606355836820e-1 4.423205506693e-1 5.081041233524e-1 1.744941003257e-1 5.026547090704e-1 4.934425627593e-2 3.664829607678e-2 2.004114629047e-3 3.292513354135e-2 4.551589633696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999262696255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762559974040e-1 5.194204916389e-1 4.463078005984e-1 7.613050526772e-1 4.504990412018e-1 5.021252304021e-1 1.730457900644e-1 5.052311162766e-1 4.700175915104e-2 3.585947856584e-2 1.830886131712e-3 3.265061297702e-2 4.772943916653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014295908794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916302876906e-1 5.104903891595e-1 4.414039564934e-1 7.512958166678e-1 4.741482099142e-1 5.129032919198e-1 1.876711031612e-1 4.821211198217e-1 4.775996951970e-2 3.385877807114e-2 6.173235421810e-3 2.763977163203e-2 4.719997932133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998303635778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792330852304e-1 5.177429586787e-1 4.394474356760e-1 7.590331177177e-1 4.454832825664e-1 5.086448528062e-1 1.758737623545e-1 5.084031075957e-1 4.685485686141e-2 3.367269894947e-2 1.874996051323e-3 3.377000330817e-2 4.826947798202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996697247314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795024296487e-1 5.175619895785e-1 4.409721576048e-1 7.605919602771e-1 4.439853508572e-1 5.072518070711e-1 1.739221574730e-1 5.094038657256e-1 4.712887216430e-2 3.354070021047e-2 1.723771673500e-3 3.331259310917e-2 4.779959192041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998766218486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795665185032e-1 5.174986666376e-1 4.433727861122e-1 7.592715243548e-1 4.437046608218e-1 5.067742595466e-1 1.766243729470e-1 5.081275047148e-1 4.771947428375e-2 3.262338065124e-2 2.038629081685e-3 3.427461354394e-2 4.716982728746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990106331276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912006880593e-1 5.852448996849e-1 4.037758636556e-1 5.884964608594e-1 3.901679703041e-1 5.352794748110e-1 2.942486916852e-1 5.189202708534e-1 5.094926745291e-2 5.946157573335e-2 5.965692102330e-2 5.912449435282e-2 5.357975280048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974371370656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888811099410e-1 5.874674482882e-1 3.843368026838e-1 5.758456613837e-1 3.994830931866e-1 5.500651135224e-1 2.898074147339e-1 5.212729777779e-1 4.843731061365e-2 6.038572058972e-2 6.398257396744e-2 5.173550496866e-2 5.267063899926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016746419129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946806681919e-1 5.082316740497e-1 4.645410308369e-1 7.638006725063e-1 4.478064054992e-1 4.787263098534e-1 1.806487536296e-1 5.170428886671e-1 4.653402759076e-2 2.650421175250e-2 4.869580620082e-3 3.438978754622e-2 4.897040838562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995156418885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756535745012e-1 5.195128071117e-1 4.498924140160e-1 7.533602670710e-1 4.373670409871e-1 5.023298619557e-1 1.786005154847e-1 5.114839647151e-1 4.784925152375e-2 3.515808782672e-2 2.207955545445e-3 3.464397887732e-2 4.709669926871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022988898885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980836907114e-1 5.075626197946e-1 4.624831357637e-1 7.656419186552e-1 4.534379422702e-1 4.814704800580e-1 1.758267434126e-1 5.141844427888e-1 4.632760891451e-2 2.696763076771e-2 3.387035681804e-3 3.729502099167e-2 5.032062907481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016385507909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979986683922e-1 5.077410244648e-1 4.432820551150e-1 7.606531577623e-1 4.680428810184e-1 5.118669858763e-1 1.791072041516e-1 4.850449477129e-1 4.879537768206e-2 3.367312988750e-2 4.085130382984e-3 2.906628501543e-2 4.702866044709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997728339739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782655991912e-1 5.180801399281e-1 4.510453370374e-1 7.604452689569e-1 4.395832559594e-1 5.052479805995e-1 1.768498901964e-1 5.042706711582e-1 4.848928449725e-2 3.405862655116e-2 2.380996650798e-3 3.297380317856e-2 4.603748583455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999158361248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792049474747e-1 5.176369687103e-1 4.432275652968e-1 7.642559223525e-1 4.482182161373e-1 5.046718030158e-1 1.719775899681e-1 5.062225783557e-1 4.700818107005e-2 3.451299210467e-2 1.861067179742e-3 3.250493774426e-2 4.785559183778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984942186473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859517040476e-1 5.867452409622e-1 4.058019747670e-1 5.807952375960e-1 3.879308431968e-1 5.324820222109e-1 3.008151896217e-1 5.199889513414e-1 5.120989907028e-2 5.994349160381e-2 6.015142266544e-2 5.950296489282e-2 5.362324449715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014328070357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965729726859e-1 5.081082303429e-1 4.530268981677e-1 7.524971316353e-1 4.668776836764e-1 5.020999638702e-1 1.851497627706e-1 4.870004863469e-1 4.762485834114e-2 3.297868338672e-2 5.438612464429e-3 2.952878546671e-2 4.742400120218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991551347191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759476374508e-1 5.202371621065e-1 4.437107290694e-1 7.521066418059e-1 4.422084791751e-1 5.079376644498e-1 1.792361126307e-1 5.067788143309e-1 4.803478368641e-2 3.315393633329e-2 2.699868178619e-3 3.274243588447e-2 4.675708208899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992609206852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766626338478e-1 5.189273665814e-1 4.511315133722e-1 7.518795548300e-1 4.360658980340e-1 5.016028895246e-1 1.813848455948e-1 5.118498689579e-1 4.790669600126e-2 3.228239139708e-2 2.944818753451e-3 3.337737380744e-2 4.659335614985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016919780058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965077700154e-1 5.082933138716e-1 4.432634957156e-1 7.530098365704e-1 4.771014655349e-1 5.100526311659e-1 1.871410335864e-1 4.799952813965e-1 4.743991793980e-2 3.363003084775e-2 6.494451482547e-3 2.696228556594e-2 4.702826636565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976009782908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853172829688e-1 5.890362183786e-1 3.819332290778e-1 5.697798718215e-1 4.045850952944e-1 5.505898757313e-1 2.965463906088e-1 5.182561284523e-1 4.873063213631e-2 6.126749884521e-2 6.595675390316e-2 5.216208031475e-2 5.184872537518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015468373232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928395967220e-1 5.099767393321e-1 4.673500393637e-1 7.578475148447e-1 4.452687054717e-1 4.790298545330e-1 1.818443943169e-1 5.191091606647e-1 4.656279677141e-2 2.620065627220e-2 5.262267338495e-3 3.547289341918e-2 4.870375418186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997140740473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779659813914e-1 5.190287289491e-1 4.422656027452e-1 7.557850694473e-1 4.422192637840e-1 5.087777091247e-1 1.785429117063e-1 5.061283117178e-1 4.830328077654e-2 3.373189605778e-2 2.388046309515e-3 3.489566554690e-2 4.710827291688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994808184732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776946291987e-1 5.189699260196e-1 4.434827483079e-1 7.587084896645e-1 4.451142688599e-1 5.092433905818e-1 1.735319047713e-1 5.063180882637e-1 4.767308193900e-2 3.238739273824e-2 1.871975219069e-3 3.256586138142e-2 4.724642778665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998290450744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795324901448e-1 5.174930573020e-1 4.448399204406e-1 7.571247830454e-1 4.445890050886e-1 5.041280036298e-1 1.786145252948e-1 5.080047465685e-1 4.685672834500e-2 3.292549873438e-2 2.515204011177e-3 3.368075412925e-2 4.798573400958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999561259140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809230964695e-1 5.164886025572e-1 4.536232967143e-1 7.572124983660e-1 4.416632220950e-1 4.974428524424e-1 1.778779550185e-1 5.088000433146e-1 4.737240875901e-2 3.295494425930e-2 2.983883507796e-3 3.500098262658e-2 4.721747300960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018313778217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969969860368e-1 5.073266481912e-1 4.746548673354e-1 7.552246479195e-1 4.480364630568e-1 4.704557573645e-1 1.848409649534e-1 5.188257802411e-1 4.576948822256e-2 2.577074414587e-2 5.880801388696e-3 3.589028042109e-2 4.864034894034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994416481934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781470489457e-1 5.192215803338e-1 4.386371837124e-1 7.499569874998e-1 4.481164639995e-1 5.065422770117e-1 1.793700796444e-1 5.088503022383e-1 4.631518983907e-2 3.317613298783e-2 2.777985658208e-3 3.423551061913e-2 4.906973944394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995460695843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787824191272e-1 5.183723282383e-1 4.466373347620e-1 7.594014902516e-1 4.430044982503e-1 5.067209399628e-1 1.724700975553e-1 5.079578524236e-1 4.780075103573e-2 3.230184300802e-2 1.904191280807e-3 3.304307429474e-2 4.706387565255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998089016093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814392275541e-1 5.161796106251e-1 4.504732140509e-1 7.591875837194e-1 4.458875735232e-1 5.022055939233e-1 1.762642897133e-1 5.029378703920e-1 4.772677536426e-2 3.229660509133e-2 2.670948866030e-3 3.433828773143e-2 4.648143553848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997314837825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800247766131e-1 5.176286553711e-1 4.407182164102e-1 7.604102935648e-1 4.444677327554e-1 5.082629946536e-1 1.740743421302e-1 5.089044133496e-1 4.745957464032e-2 3.262930399921e-2 2.148602744767e-3 3.305174515493e-2 4.753418643788e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996258575618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213284044721e0 4.020448826628e-1 1.172382374752e0 1.137419776382e0 1.876400588968e0 1.427920934963e-1 7.477791964088e-2 -7.024471130127e-2 5.023320741815e-3 1.686834757861e-2 1.248422030345e-2 9.559203327503e-3 3.466514344845e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988594451595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205384468559e0 4.058237676776e-1 1.697260493006e0 1.131283766319e0 1.347687677080e0 -1.403911916856e-2 7.456177548328e-2 9.319558162014e-2 3.905493945983e-3 1.128705202611e-2 1.272336965766e-2 1.491450691726e-2 4.605618470695e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983236325155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201563895976e0 4.086316491405e-1 1.695148914930e0 1.126070080176e0 1.348565160239e0 -1.211445168966e-2 7.511722354212e-2 9.296197585130e-2 3.796023471991e-3 1.142083217670e-2 1.267388851246e-2 1.498286011665e-2 4.418272712182e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.009155060194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235666134097e0 3.894879368778e-1 1.193113388776e0 1.139817122757e0 1.877111079973e0 1.282896523537e-1 7.265490663252e-2 -7.350254438912e-2 5.111667318868e-3 1.668364568740e-2 1.186590529770e-2 9.456543967722e-3 3.399620843562e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997575542939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230098080901e0 3.924201301895e-1 1.693738297118e0 1.137070438782e0 1.352030834500e0 -1.496023518963e-2 7.412900444535e-2 8.614305949099e-2 3.993317706676e-3 1.102447202366e-2 1.252472531130e-2 1.460459672157e-2 4.758820939579e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989509563690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209689173716e0 4.031379763331e-1 1.700716559103e0 1.125352223035e0 1.344838247915e0 -1.323934873275e-2 7.608082259912e-2 9.512338220307e-2 4.157820203429e-3 1.115704741234e-2 1.287091156674e-2 1.483167682315e-2 4.793071512067e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992347015345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224095906061e0 3.965892840237e-1 1.170655991815e0 1.135978843720e0 1.867641909674e0 1.406509117704e-1 7.609531382985e-2 -6.639446514738e-2 4.936639050766e-3 1.673050752505e-2 1.251967413801e-2 9.209639083691e-3 3.636859801475e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993913674290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221942420740e0 3.990626766319e-1 1.655940477673e0 1.124486393126e0 1.397836469641e0 -4.588313461996e-3 7.624783965687e-2 7.512363736777e-2 3.751109651860e-3 1.149228945576e-2 1.229806314844e-2 1.547147232661e-2 4.849138332283e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950647117096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160040686013e0 4.313914795256e-1 1.125514790638e0 1.112236549857e0 1.835628709810e0 1.892681794098e-1 8.789609735067e-2 -4.316695492581e-2 5.432586198324e-3 1.742943460068e-2 1.512848383323e-2 9.581008365927e-3 4.266066420734e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989888583905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215383679463e0 4.019558222789e-1 1.669655987476e0 1.120886705715e0 1.380944639597e0 -6.840286506437e-3 7.840698115956e-2 8.150649624056e-2 3.865680619402e-3 1.145301327488e-2 1.230418746042e-2 1.559776105102e-2 4.767916077165e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977456961221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198915453123e0 4.111639453201e-1 1.678414279209e0 1.115785480490e0 1.365047566571e0 -5.900187444004e-3 7.811986613241e-2 8.822814173531e-2 3.741831454150e-3 1.151014352084e-2 1.263158571778e-2 1.530779298038e-2 4.491062410875e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978581408018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193337917578e0 4.126948165538e-1 1.699673955208e0 1.115921635002e0 1.336934434246e0 -9.991060898914e-3 7.889084435140e-2 1.025948921165e-1 4.124443994820e-3 1.134156236082e-2 1.318605684474e-2 1.506819064807e-2 4.803720012430e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974815889587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197166792939e0 4.116914067435e-1 1.687347616047e0 1.110725698863e0 1.346156092591e0 -7.989098721902e-3 7.990480776345e-2 1.013240985713e-1 4.136670410211e-3 1.142268913328e-2 1.305624033974e-2 1.507663611922e-2 4.796238788625e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972164345406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188382309093e0 4.160114333048e-1 1.680058304116e0 1.107497165867e0 1.352054725085e0 -3.030153254831e-3 8.036905220671e-2 1.020115322914e-1 4.032928331060e-3 1.146316960063e-2 1.340613598153e-2 1.507213241112e-2 4.835610372355e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001103848168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234810393608e0 3.903932183240e-1 1.692548106593e0 1.138001167141e0 1.361659252380e0 -1.560440550655e-2 7.252032474517e-2 8.039941416724e-2 3.833848537659e-3 1.104369870474e-2 1.230143617691e-2 1.452942751144e-2 4.667965785027e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984638764248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210267178217e0 4.032748688846e-1 1.165443708486e0 1.128889147124e0 1.857549016390e0 1.532006579421e-1 7.782033762845e-2 -6.009868177426e-2 5.210311149014e-3 1.667136314236e-2 1.324342566451e-2 9.227896191014e-3 3.939535203392e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984735336306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209503243378e0 4.039014624145e-1 1.174610945687e0 1.125375133412e0 1.856391268162e0 1.512686191604e-1 7.699409346605e-2 -6.144859894368e-2 5.219709306950e-3 1.655728069653e-2 1.322574160790e-2 9.286077716780e-3 3.850360241411e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970053796209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184769040863e0 4.178747471530e-1 1.682838883679e0 1.116838922385e0 1.336642694072e0 -3.046802509512e-3 8.022372485260e-2 1.050131141377e-1 4.146673070633e-3 1.152542353675e-2 1.332024311302e-2 1.516333111687e-2 4.743800737427e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.122591942992e-2" y3="-2.345124434448e-2" z3="5.957081549273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191929448779e0" y3="6.901362018945e-1" z3="-4.353627902430e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167365586454e0" y3="2.131661033970e0" z3="-2.556489902757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.097167458192e-2" y3="2.891397596788e0" z3="6.749893651859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508778378324e0" y3="-1.250830655662e-2" z3="1.207387058987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267392538178e0" y3="6.808531310846e-1" z3="-1.781887144936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275668928892e0" y3="2.188706714951e0" z3="-1.112959394650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509477947898e0" y3="2.869923168404e0" z3="2.147463974386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938812742255e0" y3="8.376417667128e-3" z3="1.245962195624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701905307937e0" y3="7.174040376802e-1" z3="9.815596718250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680395512303e0" y3="2.140214915865e0" z3="1.082451090041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901115233364e0" y3="2.884552244257e0" z3="-1.083505651811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365254515931e0" y3="-2.445958343564e-2" z3="2.321760483454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170387460895e0" y3="6.810487509099e-1" z3="7.911168298495e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195745686442e0" y3="2.131922326994e0" z3="-2.244068969850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388642338773e0" y3="2.867173417027e0" z3="1.228385928421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875839329731e0" y3="-2.075060560953e-2" z3="1.125237154380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627937814207e0" y3="6.776307757200e-1" z3="-1.860927546037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635863909961e0" y3="2.174955553693e0" z3="-6.612895122890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863751147545e0" y3="2.848885555422e0" z3="3.041928806883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230011380226e1" y3="-9.536370681593e-3" z3="2.441764682791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106115168636e1" y3="6.933545865828e-1" z3="2.181408381141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106190776361e1" y3="2.135344900109e0" z3="2.860298121582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226830310837e1" y3="2.857140331856e0" z3="2.719364519075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472319501452e1" y3="1.059711889797e-2" z3="1.255408188958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351896599606e1" y3="6.861324282135e-1" z3="1.395621473848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348241315238e1" y3="2.133465800379e0" z3="-7.734458361148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475768013215e1" y3="2.891729474360e0" z3="-8.708699812060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724651889089e1" y3="-1.384826470110e-2" z3="-2.469839782169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595355006622e1" y3="7.449541831837e-1" z3="-2.839624016195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599866556575e1" y3="2.163897621644e0" z3="2.933496751452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719157017909e1" y3="2.831212667493e0" z3="1.386535457377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969605299761e1" y3="1.761403824331e-2" z3="8.951784335452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846538050229e1" y3="7.377138804682e-1" z3="1.799885925455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842383814993e1" y3="2.108832132795e0" z3="6.601858680288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964351919263e1" y3="2.862822401612e0" z3="-1.460616122976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462544035619e-2" y3="4.254271508237e0" z3="2.569374969363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234129235151e0" y3="4.967950530391e0" z3="2.628117380993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228016186044e0" y3="6.395343131449e0" z3="3.103043552171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201422858880e-4" y3="7.099003262039e0" z3="3.454155150093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493930186189e0" y3="4.281430891986e0" z3="3.603585171071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254505082710e0" y3="4.990155791751e0" z3="3.699450478498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243630971836e0" y3="6.384898596719e0" z3="3.930978131849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478096730942e0" y3="7.117137291964e0" z3="3.259714884682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934884678045e0" y3="4.292707070417e0" z3="2.483537410278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716740166994e0" y3="4.990119010939e0" z3="3.838704954743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733232083467e0" y3="6.411094890501e0" z3="3.118797360484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932911943279e0" y3="7.080005924683e0" z3="8.385393370606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381666402558e0" y3="4.243491547384e0" z3="2.697943275111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150302853054e0" y3="4.970830653248e0" z3="2.659608252704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169629708471e0" y3="6.391181885518e0" z3="1.725924985863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392603828327e0" y3="7.063583709030e0" z3="6.806058898364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843751995427e0" y3="4.255533840371e0" z3="4.145357348850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614228551046e0" y3="4.959244381877e0" z3="3.589212765747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612052984693e0" y3="6.364693762631e0" z3="2.439588949023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847172019558e0" y3="7.058767032266e0" z3="1.746795375270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228918621367e1" y3="4.254170710758e0" z3="3.659024779622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106913909653e1" y3="4.967401232696e0" z3="4.449301847985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105247253407e1" y3="6.386677796927e0" z3="3.501914480521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229375993947e1" y3="7.113286272010e0" z3="3.170753057161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474875355006e1" y3="4.302878261439e0" z3="2.459191823216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352929148329e1" y3="4.985221205541e0" z3="3.575887623444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352816539279e1" y3="6.395359284758e0" z3="4.095929630771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475653758850e1" y3="7.101217409059e0" z3="3.557725667767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721536830699e1" y3="4.268630425610e0" z3="1.836503449849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597608689797e1" y3="4.989179593015e0" z3="2.544389054554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596491815052e1" y3="6.389158081852e0" z3="2.809774232207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716357840857e1" y3="7.119052137973e0" z3="-7.875596789537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966929724765e1" y3="4.276853464821e0" z3="1.776787405034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842945793892e1" y3="4.944742637157e0" z3="1.708579772795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846040703090e1" y3="6.372095078891e0" z3="-1.063285032008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968647015569e1" y3="7.107205348021e0" z3="1.592803287421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.749106971687e-2" y3="8.493952015696e0" z3="2.108392898492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228022524935e0" y3="9.216628032808e0" z3="1.960985824142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229013649831e0" y3="1.065061855877e1" z3="1.932494735501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221728199942e-2" y3="1.137159458742e1" z3="1.023876177657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457315791443e0" y3="8.484989107698e0" z3="1.699102036339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218093534508e0" y3="9.182724162203e0" z3="-7.001124709800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245526807050e0" y3="1.066602267968e1" z3="-1.494485798561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505492813369e0" y3="1.136267234761e1" z3="1.527067945921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912531709055e0" y3="8.480570448828e0" z3="-3.279503889589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652668285431e0" y3="9.230373957420e0" z3="-1.980201447213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704504401773e0" y3="1.066377083578e1" z3="1.094222909972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931570523628e0" y3="1.134350969016e1" z3="2.745098355404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423040207720e0" y3="8.496995613462e0" z3="-2.182777969828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167990012086e0" y3="9.261844912102e0" z3="-3.273589811723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168292983213e0" y3="1.065980104882e1" z3="1.271599611189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378960030162e0" y3="1.133080301880e1" z3="2.892432824518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838696653693e0" y3="8.474364053223e0" z3="-1.866663123069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634250200819e0" y3="9.241371053767e0" z3="6.265234056899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627910635820e0" y3="1.060881500705e1" z3="1.970374622089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866284732065e0" y3="1.133061976990e1" z3="2.320561870819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231762997609e1" y3="8.466003799223e0" z3="4.748330745977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111727293793e1" y3="9.227036443368e0" z3="-2.688267361171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109066359186e1" y3="1.066330192465e1" z3="4.713893913318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228890523011e1" y3="1.136188002192e1" z3="1.543410811713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478782059199e1" y3="8.499948554219e0" z3="1.182244469267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355288701411e1" y3="9.145234153517e0" z3="-2.145638293564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353050722983e1" y3="1.070409266669e1" z3="-2.067414163169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476978789154e1" y3="1.137917796534e1" z3="6.288204314023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720726942069e1" y3="8.552301153245e0" z3="1.482433087195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597993406814e1" y3="9.234415897659e0" z3="1.104867613371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598116336121e1" y3="1.066223950789e1" z3="6.448597722112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722366920403e1" y3="1.132591086295e1" z3="1.515388529472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966130586228e1" y3="8.509481214308e0" z3="1.847689510909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548722670e1" y3="9.222514667949e0" z3="2.028266231986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843145224331e1" y3="1.064514354072e1" z3="2.556958199499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967318422911e1" y3="1.135373290508e1" z3="2.667696187078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.924009539034e-4" y3="1.274981282478e1" z3="9.331058018108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202699695710e0" y3="1.348717483993e1" z3="1.935709400127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216997876168e0" y3="1.488739837988e1" z3="5.141037701003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.632084326629e-3" y3="1.560413719942e1" z3="-3.549196375104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500352304172e0" y3="1.275444067099e1" z3="2.506217066752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270222938508e0" y3="1.342930232455e1" z3="-1.479962855428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286149245857e0" y3="1.488793092283e1" z3="-3.249343685774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497964450589e0" y3="1.561369042667e1" z3="5.398552204005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929616538436e0" y3="1.275821943573e1" z3="4.305251242372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700636644596e0" y3="1.346720388296e1" z3="3.545438866834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690596079310e0" y3="1.490125343155e1" z3="2.607266417322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920877326906e0" y3="1.560002064895e1" z3="2.668201750918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389159335223e0" y3="1.275394721209e1" z3="4.140594131861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164292918292e0" y3="1.346842990967e1" z3="4.365812652680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160625720529e0" y3="1.488254477999e1" z3="3.157646604993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382589592157e0" y3="1.555719258275e1" z3="1.498118885674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857749508885e0" y3="1.274326477579e1" z3="3.094397506797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611353322606e0" y3="1.346325135647e1" z3="3.330099426747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592799681279e0" y3="1.486247875182e1" z3="1.807565247810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820891950866e0" y3="1.558554571987e1" z3="-1.715755632622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230044797494e1" y3="1.275830006549e1" z3="3.652721946369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107236113700e1" y3="1.343886246910e1" z3="2.971674680362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110370878889e1" y3="1.484454924864e1" z3="-6.725407763109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234363117743e1" y3="1.557784565330e1" z3="5.746533596865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473408591439e1" y3="1.277667301659e1" z3="2.235292412412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353660980436e1" y3="1.347799824497e1" z3="3.365260460291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353155540353e1" y3="1.491026843193e1" z3="2.336648448368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478216989465e1" y3="1.563177713667e1" z3="2.265877431582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725433544623e1" y3="1.276111715980e1" z3="-7.161031401285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596575406352e1" y3="1.350804835361e1" z3="-4.589808829913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600073940921e1" y3="1.493732130678e1" z3="2.204258410114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722224927690e1" y3="1.561413151009e1" z3="2.710632794951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968157342455e1" y3="1.277739090392e1" z3="2.835361018775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847828163357e1" y3="1.349610775964e1" z3="2.159754988951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846285862787e1" y3="1.489282172715e1" z3="2.514270063939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969334968316e1" y3="1.559892019191e1" z3="1.956120923874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.816866667533e-3" y3="1.708115528597e1" z3="-2.061761535246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227119420187e0" y3="1.775449118057e1" z3="1.715330152507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214301335696e0" y3="1.916266855391e1" z3="2.426244082049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.833132332462e-2" y3="1.985995927880e1" z3="1.902724168900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473041620128e0" y3="1.701844982927e1" z3="1.345367260263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266394932132e0" y3="1.775818974375e1" z3="5.966907377070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258706512610e0" y3="1.913888777873e1" z3="1.895131051612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497188452418e0" y3="1.985320545166e1" z3="2.409858885012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901009452184e0" y3="1.699784732305e1" z3="1.731029500975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702339456482e0" y3="1.771895250240e1" z3="2.390346852403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710721758696e0" y3="1.914512245621e1" z3="2.410623793317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938810478583e0" y3="1.986294923223e1" z3="1.854527892971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400139985262e0" y3="1.697802386729e1" z3="-2.116469390331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116263876898e0" y3="1.772570566832e1" z3="-1.524194642910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153102370020e0" y3="1.916081945505e1" z3="8.386067367121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373858529147e0" y3="1.983967824450e1" z3="7.379455842916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848702784567e0" y3="1.704158660001e1" z3="2.197574137564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634187095568e0" y3="1.773314551696e1" z3="3.630635978758e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624734386565e0" y3="1.912886177044e1" z3="5.719825874694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856143158541e0" y3="1.983120248807e1" z3="1.329523759763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230428538068e1" y3="1.699394650283e1" z3="-2.855369910803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106251288193e1" y3="1.772483698419e1" z3="-2.884442601746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108196563551e1" y3="1.912621671452e1" z3="1.022768963607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231506994318e1" y3="1.984833563282e1" z3="1.457648451978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479686455771e1" y3="1.702794665102e1" z3="1.391328018763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358651956420e1" y3="1.774918850571e1" z3="-2.213860371134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354568043511e1" y3="1.918031717944e1" z3="4.099933020953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475959690948e1" y3="1.987260523917e1" z3="4.645417062509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723256504513e1" y3="1.703063894468e1" z3="3.135151959574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600578209649e1" y3="1.773829482231e1" z3="2.195674523749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600814340860e1" y3="1.915813400904e1" z3="8.346654739373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721979815231e1" y3="1.983159213060e1" z3="6.109855449939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969316016145e1" y3="1.703643565739e1" z3="2.385654737260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846111901094e1" y3="1.774276086071e1" z3="3.176560089875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844972372138e1" y3="1.915215150881e1" z3="2.298120959825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967264542328e1" y3="1.987291291561e1" z3="2.092646530735e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126906112643e-1" y3="1.643695081466e1" z3="-1.530638325116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.703392757764e0" y3="1.731416987656e1" z3="-1.438412409663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300765182590e1" y3="1.736308390688e1" z3="-1.510697122210e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419278082479e0" y3="1.401811344780e1" z3="-1.487577837299e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046638803910e1" y3="1.511455294756e1" z3="-1.381944020392e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659281638660e1" y3="1.315014263455e1" z3="-1.315259024150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250408262172e0" y3="9.888247692074e0" z3="-1.377051351973e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901642995440e0" y3="8.940342825097e0" z3="-1.534295790777e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350900983830e1" y3="9.935251824847e0" z3="-1.423728820589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146767404788e0" y3="8.800650430653e0" z3="-1.518226328584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045204850808e1" y3="8.794731916537e0" z3="-1.487656096340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777286582527e1" y3="6.718664915480e0" z3="-1.339970856807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.858322896977e0" y3="2.577755052614e0" z3="-1.449412991393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506239637386e0" y3="2.587347891066e0" z3="-1.410284917357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406068343571e1" y3="2.556801658954e0" z3="-1.352017349429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301205090075e0" y3="1.474560036366e0" z3="-1.393942874089e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.673240244313e0" y3="1.497196776962e0" z3="-1.375059650521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661781902023e1" y3="3.488449021716e-1" z3="-1.508403318922e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0112,-.0235,.0596;-1.1919,.6901,-.0044;-1.1674,2.1317,-.2556;.031,2.8914,.0675;2.5088,-.0125,.1207;1.2674,.6809,-.1782;1.2757,2.1887,-.1113;2.5095,2.8699,.2147;4.9388,.0084,.1246;3.7019,.7174,.0982;3.6804,2.1402,.1082;4.9011,2.8846,-.1084;7.3653,-.0245,.0232;6.1704,.681,.0008;6.1957,2.1319,-.2244;7.3886,2.8672,.1228;9.8758,-.0208,.1125;8.6279,.6776,-.1861;8.6359,2.175,-.0661;9.8638,2.8489,.3042;12.3001,-.0095,.2442;11.0612,.6934,.2181;11.0619,2.1353,.286;12.2683,2.8571,.2719;14.7232,.0106,.0126;13.519,.6861,.1396;13.4824,2.1335,-.0773;14.7577,2.8917,-.0871;17.2465,-.0138,-.247;15.9536,.745,-.284;15.9987,2.1639,.0293;17.1916,2.8312,.1387;19.6961,.0176,.0895;18.4654,.7377,.018;18.4238,2.1088,.066;19.6435,2.8628,-.1461;.0146,4.2543,.2569;-1.2341,4.968,.2628;-1.228,6.3953,.3103;.0001,7.099,.3454;2.4939,4.2814,.3604;1.2545,4.9902,.3699;1.2436,6.3849,.3931;2.4781,7.1171,.326;4.9349,4.2927,.2484;3.7167,4.9901,.3839;3.7332,6.4111,.3119;4.9329,7.08,.0839;7.3817,4.2435,.2698;6.1503,4.9708,.266;6.1696,6.3912,.1726;7.3926,7.0636,.0681;9.8438,4.2555,.4145;8.6142,4.9592,.3589;8.6121,6.3647,.244;9.8472,7.0588,.1747;12.2892,4.2542,.3659;11.0691,4.9674,.4449;11.0525,6.3867,.3502;12.2938,7.1133,.3171;14.7488,4.3029,.2459;13.5293,4.9852,.3576;13.5282,6.3954,.4096;14.7565,7.1012,.3558;17.2154,4.2686,.1837;15.9761,4.9892,.2544;15.9649,6.3892,.281;17.1636,7.1191,-.0788;19.6693,4.2769,.1777;18.4295,4.9447,.1709;18.4604,6.3721,-.1063;19.6865,7.1072,.1593;-.0275,8.494,.2108;-1.228,9.2166,.1961;-1.229,10.6506,.1932;-.0122,11.3716,.1024;2.4573,8.485,.1699;1.2181,9.1827,-.07;1.2455,10.666,-.1494;2.5055,11.3627,.1527;4.9125,8.4806,-.328;3.6527,9.2304,-.198;3.7045,10.6638,.1094;4.9316,11.3435,.2745;7.423,8.497,-.2183;6.168,9.2618,-.3274;6.1683,10.6598,.1272;7.379,11.3308,.2892;9.8387,8.4744,-.1867;8.6343,9.2414,.0627;8.6279,10.6088,.197;9.8663,11.3306,.2321;12.3176,8.466,.0475;11.1173,9.227,-.2688;11.0907,10.6633,.0471;12.2889,11.3619,.1543;14.7878,8.4999,.1182;13.5529,9.1452,-.2146;13.5305,10.7041,-.2067;14.7698,11.3792,.0629;17.2073,8.5523,.1482;15.9799,9.2344,.1105;15.9812,10.6622,.0645;17.2237,11.3259,.1515;19.6613,8.5095,.1848;18.4255,9.2225,.2028;18.4315,10.6451,.2557;19.6732,11.3537,.2668;-.0005,12.7498,.0933;-1.2027,13.4872,.1936;-1.217,14.8874,.0514;-.0096,15.6041,-.3549;2.5004,12.7544,.2506;1.2702,13.4293,-.148;1.2861,14.8879,-.3249;2.498,15.6137,.054;4.9296,12.7582,.4305;3.7006,13.4672,.3545;3.6906,14.9013,.2607;4.9209,15.6,.2668;7.3892,12.7539,.4141;6.1643,13.4684,.4366;6.1606,14.8825,.3158;7.3826,15.5572,.1498;9.8577,12.7433,.3094;8.6114,13.4633,.333;8.5928,14.8625,.1808;9.8209,15.5855,-.1716;12.3004,12.7583,.3653;11.0724,13.4389,.2972;11.1037,14.8445,-.0673;12.3436,15.5778,.0575;14.7341,12.7767,.2235;13.5366,13.478,.3365;13.5316,14.9103,.2337;14.7822,15.6318,.2266;17.2543,12.7611,-.0716;15.9658,13.508,-.0459;16.0007,14.9373,.2204;17.2222,15.6141,.2711;19.6816,12.7774,.2835;18.4783,13.4961,.216;18.4629,14.8928,.2514;19.6933,15.5989,.1956;.0058,17.0812,-.2062;-1.2271,17.7545,.1715;-1.2143,19.1627,.2426;.0183,19.86,.1903;2.473,17.0184,.1345;1.2664,17.7582,.0597;1.2587,19.1389,.1895;2.4972,19.8532,.241;4.901,16.9978,.1731;3.7023,17.719,.239;3.7107,19.1451,.2411;4.9388,19.8629,.1855;7.4001,16.978,-.2116;6.1163,17.7257,-.1524;6.1531,19.1608,.0839;7.3739,19.8397,.0738;9.8487,17.0416,.0022;8.6342,17.7331,.0036;8.6247,19.1289,.0572;9.8561,19.8312,.133;12.3043,16.9939,-.2855;11.0625,17.7248,-.0288;11.082,19.1262,.1023;12.3151,19.8483,.1458;14.7969,17.0279,.1391;13.5865,17.7492,-.2214;13.5457,19.1803,.041;14.7596,19.8726,.0465;17.2326,17.0306,.3135;16.0058,17.7383,.2196;16.0081,19.1581,.0835;17.2198,19.8316,.0611;19.6932,17.0364,.2386;18.4611,17.7428,.3177;18.4497,19.1522,.2298;19.6726,19.8729,.2093;-.1127,16.437,-1.5306;6.7034,17.3142,-1.4384;13.0077,17.3631,-1.5107;1.4193,14.0181,-1.4876;10.4664,15.1146,-1.3819;16.5928,13.1501,-1.3153;1.2504,9.8882,-1.3771;6.9016,8.9403,-1.5343;13.509,9.9353,-1.4237;4.1468,8.8007,-1.5182;10.452,8.7947,-1.4877;17.7729,6.7187,-1.34;-1.8583,2.5778,-1.4494;5.5062,2.5873,-1.4103;14.0607,2.5568,-1.352;1.3012,1.4746,-1.3939;8.6732,1.4972,-1.3751;16.6178,.3488,-1.5084;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="91">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.122591942992e-2" y3="-2.345124434448e-2" z3="5.957081549273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191929448779e0" y3="6.901362018945e-1" z3="-4.353627902430e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167365586454e0" y3="2.131661033970e0" z3="-2.556489902757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.097167458192e-2" y3="2.891397596788e0" z3="6.749893651859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508778378324e0" y3="-1.250830655662e-2" z3="1.207387058987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267392538178e0" y3="6.808531310846e-1" z3="-1.781887144936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275668928892e0" y3="2.188706714951e0" z3="-1.112959394650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509477947898e0" y3="2.869923168404e0" z3="2.147463974386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938812742255e0" y3="8.376417667128e-3" z3="1.245962195624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701905307937e0" y3="7.174040376802e-1" z3="9.815596718250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680395512303e0" y3="2.140214915865e0" z3="1.082451090041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901115233364e0" y3="2.884552244257e0" z3="-1.083505651811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365254515931e0" y3="-2.445958343564e-2" z3="2.321760483454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170387460895e0" y3="6.810487509099e-1" z3="7.911168298495e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195745686442e0" y3="2.131922326994e0" z3="-2.244068969850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388642338773e0" y3="2.867173417027e0" z3="1.228385928421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875839329731e0" y3="-2.075060560953e-2" z3="1.125237154380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627937814207e0" y3="6.776307757200e-1" z3="-1.860927546037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635863909961e0" y3="2.174955553693e0" z3="-6.612895122890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863751147545e0" y3="2.848885555422e0" z3="3.041928806883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230011380226e1" y3="-9.536370681593e-3" z3="2.441764682791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106115168636e1" y3="6.933545865828e-1" z3="2.181408381141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106190776361e1" y3="2.135344900109e0" z3="2.860298121582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226830310837e1" y3="2.857140331856e0" z3="2.719364519075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472319501452e1" y3="1.059711889797e-2" z3="1.255408188958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351896599606e1" y3="6.861324282135e-1" z3="1.395621473848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348241315238e1" y3="2.133465800379e0" z3="-7.734458361148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475768013215e1" y3="2.891729474360e0" z3="-8.708699812060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724651889089e1" y3="-1.384826470110e-2" z3="-2.469839782169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595355006622e1" y3="7.449541831837e-1" z3="-2.839624016195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599866556575e1" y3="2.163897621644e0" z3="2.933496751452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719157017909e1" y3="2.831212667493e0" z3="1.386535457377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969605299761e1" y3="1.761403824331e-2" z3="8.951784335452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846538050229e1" y3="7.377138804682e-1" z3="1.799885925455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842383814993e1" y3="2.108832132795e0" z3="6.601858680288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964351919263e1" y3="2.862822401612e0" z3="-1.460616122976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462544035619e-2" y3="4.254271508237e0" z3="2.569374969363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234129235151e0" y3="4.967950530391e0" z3="2.628117380993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228016186044e0" y3="6.395343131449e0" z3="3.103043552171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201422858880e-4" y3="7.099003262039e0" z3="3.454155150093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493930186189e0" y3="4.281430891986e0" z3="3.603585171071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254505082710e0" y3="4.990155791751e0" z3="3.699450478498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243630971836e0" y3="6.384898596719e0" z3="3.930978131849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478096730942e0" y3="7.117137291964e0" z3="3.259714884682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934884678045e0" y3="4.292707070417e0" z3="2.483537410278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716740166994e0" y3="4.990119010939e0" z3="3.838704954743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733232083467e0" y3="6.411094890501e0" z3="3.118797360484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932911943279e0" y3="7.080005924683e0" z3="8.385393370606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381666402558e0" y3="4.243491547384e0" z3="2.697943275111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150302853054e0" y3="4.970830653248e0" z3="2.659608252704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169629708471e0" y3="6.391181885518e0" z3="1.725924985863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392603828327e0" y3="7.063583709030e0" z3="6.806058898364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843751995427e0" y3="4.255533840371e0" z3="4.145357348850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614228551046e0" y3="4.959244381877e0" z3="3.589212765747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612052984693e0" y3="6.364693762631e0" z3="2.439588949023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847172019558e0" y3="7.058767032266e0" z3="1.746795375270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228918621367e1" y3="4.254170710758e0" z3="3.659024779622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106913909653e1" y3="4.967401232696e0" z3="4.449301847985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105247253407e1" y3="6.386677796927e0" z3="3.501914480521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229375993947e1" y3="7.113286272010e0" z3="3.170753057161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474875355006e1" y3="4.302878261439e0" z3="2.459191823216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352929148329e1" y3="4.985221205541e0" z3="3.575887623444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352816539279e1" y3="6.395359284758e0" z3="4.095929630771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475653758850e1" y3="7.101217409059e0" z3="3.557725667767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721536830699e1" y3="4.268630425610e0" z3="1.836503449849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597608689797e1" y3="4.989179593015e0" z3="2.544389054554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596491815052e1" y3="6.389158081852e0" z3="2.809774232207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716357840857e1" y3="7.119052137973e0" z3="-7.875596789537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966929724765e1" y3="4.276853464821e0" z3="1.776787405034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842945793892e1" y3="4.944742637157e0" z3="1.708579772795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846040703090e1" y3="6.372095078891e0" z3="-1.063285032008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968647015569e1" y3="7.107205348021e0" z3="1.592803287421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.749106971687e-2" y3="8.493952015696e0" z3="2.108392898492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228022524935e0" y3="9.216628032808e0" z3="1.960985824142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229013649831e0" y3="1.065061855877e1" z3="1.932494735501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221728199942e-2" y3="1.137159458742e1" z3="1.023876177657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457315791443e0" y3="8.484989107698e0" z3="1.699102036339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218093534508e0" y3="9.182724162203e0" z3="-7.001124709800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245526807050e0" y3="1.066602267968e1" z3="-1.494485798561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505492813369e0" y3="1.136267234761e1" z3="1.527067945921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912531709055e0" y3="8.480570448828e0" z3="-3.279503889589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652668285431e0" y3="9.230373957420e0" z3="-1.980201447213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704504401773e0" y3="1.066377083578e1" z3="1.094222909972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931570523628e0" y3="1.134350969016e1" z3="2.745098355404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423040207720e0" y3="8.496995613462e0" z3="-2.182777969828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167990012086e0" y3="9.261844912102e0" z3="-3.273589811723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168292983213e0" y3="1.065980104882e1" z3="1.271599611189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378960030162e0" y3="1.133080301880e1" z3="2.892432824518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838696653693e0" y3="8.474364053223e0" z3="-1.866663123069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634250200819e0" y3="9.241371053767e0" z3="6.265234056899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627910635820e0" y3="1.060881500705e1" z3="1.970374622089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866284732065e0" y3="1.133061976990e1" z3="2.320561870819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231762997609e1" y3="8.466003799223e0" z3="4.748330745977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111727293793e1" y3="9.227036443368e0" z3="-2.688267361171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109066359186e1" y3="1.066330192465e1" z3="4.713893913318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228890523011e1" y3="1.136188002192e1" z3="1.543410811713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478782059199e1" y3="8.499948554219e0" z3="1.182244469267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355288701411e1" y3="9.145234153517e0" z3="-2.145638293564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353050722983e1" y3="1.070409266669e1" z3="-2.067414163169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476978789154e1" y3="1.137917796534e1" z3="6.288204314023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720726942069e1" y3="8.552301153245e0" z3="1.482433087195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597993406814e1" y3="9.234415897659e0" z3="1.104867613371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598116336121e1" y3="1.066223950789e1" z3="6.448597722112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722366920403e1" y3="1.132591086295e1" z3="1.515388529472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966130586228e1" y3="8.509481214308e0" z3="1.847689510909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548722670e1" y3="9.222514667949e0" z3="2.028266231986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843145224331e1" y3="1.064514354072e1" z3="2.556958199499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967318422911e1" y3="1.135373290508e1" z3="2.667696187078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.924009539034e-4" y3="1.274981282478e1" z3="9.331058018108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202699695710e0" y3="1.348717483993e1" z3="1.935709400127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216997876168e0" y3="1.488739837988e1" z3="5.141037701003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.632084326629e-3" y3="1.560413719942e1" z3="-3.549196375104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500352304172e0" y3="1.275444067099e1" z3="2.506217066752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270222938508e0" y3="1.342930232455e1" z3="-1.479962855428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286149245857e0" y3="1.488793092283e1" z3="-3.249343685774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497964450589e0" y3="1.561369042667e1" z3="5.398552204005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929616538436e0" y3="1.275821943573e1" z3="4.305251242372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.700636644596e0" y3="1.346720388296e1" z3="3.545438866834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690596079310e0" y3="1.490125343155e1" z3="2.607266417322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920877326906e0" y3="1.560002064895e1" z3="2.668201750918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389159335223e0" y3="1.275394721209e1" z3="4.140594131861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164292918292e0" y3="1.346842990967e1" z3="4.365812652680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160625720529e0" y3="1.488254477999e1" z3="3.157646604993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382589592157e0" y3="1.555719258275e1" z3="1.498118885674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857749508885e0" y3="1.274326477579e1" z3="3.094397506797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611353322606e0" y3="1.346325135647e1" z3="3.330099426747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592799681279e0" y3="1.486247875182e1" z3="1.807565247810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820891950866e0" y3="1.558554571987e1" z3="-1.715755632622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230044797494e1" y3="1.275830006549e1" z3="3.652721946369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107236113700e1" y3="1.343886246910e1" z3="2.971674680362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110370878889e1" y3="1.484454924864e1" z3="-6.725407763109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234363117743e1" y3="1.557784565330e1" z3="5.746533596865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473408591439e1" y3="1.277667301659e1" z3="2.235292412412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353660980436e1" y3="1.347799824497e1" z3="3.365260460291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353155540353e1" y3="1.491026843193e1" z3="2.336648448368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478216989465e1" y3="1.563177713667e1" z3="2.265877431582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725433544623e1" y3="1.276111715980e1" z3="-7.161031401285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596575406352e1" y3="1.350804835361e1" z3="-4.589808829913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600073940921e1" y3="1.493732130678e1" z3="2.204258410114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722224927690e1" y3="1.561413151009e1" z3="2.710632794951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968157342455e1" y3="1.277739090392e1" z3="2.835361018775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847828163357e1" y3="1.349610775964e1" z3="2.159754988951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846285862787e1" y3="1.489282172715e1" z3="2.514270063939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969334968316e1" y3="1.559892019191e1" z3="1.956120923874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.816866667533e-3" y3="1.708115528597e1" z3="-2.061761535246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227119420187e0" y3="1.775449118057e1" z3="1.715330152507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214301335696e0" y3="1.916266855391e1" z3="2.426244082049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.833132332462e-2" y3="1.985995927880e1" z3="1.902724168900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473041620128e0" y3="1.701844982927e1" z3="1.345367260263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266394932132e0" y3="1.775818974375e1" z3="5.966907377070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258706512610e0" y3="1.913888777873e1" z3="1.895131051612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497188452418e0" y3="1.985320545166e1" z3="2.409858885012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901009452184e0" y3="1.699784732305e1" z3="1.731029500975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702339456482e0" y3="1.771895250240e1" z3="2.390346852403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710721758696e0" y3="1.914512245621e1" z3="2.410623793317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938810478583e0" y3="1.986294923223e1" z3="1.854527892971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400139985262e0" y3="1.697802386729e1" z3="-2.116469390331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116263876898e0" y3="1.772570566832e1" z3="-1.524194642910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153102370020e0" y3="1.916081945505e1" z3="8.386067367121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373858529147e0" y3="1.983967824450e1" z3="7.379455842916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848702784567e0" y3="1.704158660001e1" z3="2.197574137564e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634187095568e0" y3="1.773314551696e1" z3="3.630635978758e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624734386565e0" y3="1.912886177044e1" z3="5.719825874694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856143158541e0" y3="1.983120248807e1" z3="1.329523759763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230428538068e1" y3="1.699394650283e1" z3="-2.855369910803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106251288193e1" y3="1.772483698419e1" z3="-2.884442601746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108196563551e1" y3="1.912621671452e1" z3="1.022768963607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231506994318e1" y3="1.984833563282e1" z3="1.457648451978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479686455771e1" y3="1.702794665102e1" z3="1.391328018763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358651956420e1" y3="1.774918850571e1" z3="-2.213860371134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354568043511e1" y3="1.918031717944e1" z3="4.099933020953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475959690948e1" y3="1.987260523917e1" z3="4.645417062509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723256504513e1" y3="1.703063894468e1" z3="3.135151959574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600578209649e1" y3="1.773829482231e1" z3="2.195674523749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600814340860e1" y3="1.915813400904e1" z3="8.346654739373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721979815231e1" y3="1.983159213060e1" z3="6.109855449939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969316016145e1" y3="1.703643565739e1" z3="2.385654737260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846111901094e1" y3="1.774276086071e1" z3="3.176560089875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844972372138e1" y3="1.915215150881e1" z3="2.298120959825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967264542328e1" y3="1.987291291561e1" z3="2.092646530735e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126906112643e-1" y3="1.643695081466e1" z3="-1.530638325116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.703392757764e0" y3="1.731416987656e1" z3="-1.438412409663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300765182590e1" y3="1.736308390688e1" z3="-1.510697122210e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419278082479e0" y3="1.401811344780e1" z3="-1.487577837299e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046638803910e1" y3="1.511455294756e1" z3="-1.381944020392e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659281638660e1" y3="1.315014263455e1" z3="-1.315259024150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250408262172e0" y3="9.888247692074e0" z3="-1.377051351973e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901642995440e0" y3="8.940342825097e0" z3="-1.534295790777e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350900983830e1" y3="9.935251824847e0" z3="-1.423728820589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146767404788e0" y3="8.800650430653e0" z3="-1.518226328584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045204850808e1" y3="8.794731916537e0" z3="-1.487656096340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777286582527e1" y3="6.718664915480e0" z3="-1.339970856807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.858322896977e0" y3="2.577755052614e0" z3="-1.449412991393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506239637386e0" y3="2.587347891066e0" z3="-1.410284917357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406068343571e1" y3="2.556801658954e0" z3="-1.352017349429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301205090075e0" y3="1.474560036366e0" z3="-1.393942874089e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.673240244313e0" y3="1.497196776962e0" z3="-1.375059650521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661781902023e1" y3="3.488449021716e-1" z3="-1.508403318922e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0112,-.0235,.0596;-1.1919,.6901,-.0044;-1.1674,2.1317,-.2556;.031,2.8914,.0675;2.5088,-.0125,.1207;1.2674,.6809,-.1782;1.2757,2.1887,-.1113;2.5095,2.8699,.2147;4.9388,.0084,.1246;3.7019,.7174,.0982;3.6804,2.1402,.1082;4.9011,2.8846,-.1084;7.3653,-.0245,.0232;6.1704,.681,.0008;6.1957,2.1319,-.2244;7.3886,2.8672,.1228;9.8758,-.0208,.1125;8.6279,.6776,-.1861;8.6359,2.175,-.0661;9.8638,2.8489,.3042;12.3001,-.0095,.2442;11.0612,.6934,.2181;11.0619,2.1353,.286;12.2683,2.8571,.2719;14.7232,.0106,.0126;13.519,.6861,.1396;13.4824,2.1335,-.0773;14.7577,2.8917,-.0871;17.2465,-.0138,-.247;15.9536,.745,-.284;15.9987,2.1639,.0293;17.1916,2.8312,.1387;19.6961,.0176,.0895;18.4654,.7377,.018;18.4238,2.1088,.066;19.6435,2.8628,-.1461;.0146,4.2543,.2569;-1.2341,4.968,.2628;-1.228,6.3953,.3103;.0001,7.099,.3454;2.4939,4.2814,.3604;1.2545,4.9902,.3699;1.2436,6.3849,.3931;2.4781,7.1171,.326;4.9349,4.2927,.2484;3.7167,4.9901,.3839;3.7332,6.4111,.3119;4.9329,7.08,.0839;7.3817,4.2435,.2698;6.1503,4.9708,.266;6.1696,6.3912,.1726;7.3926,7.0636,.0681;9.8438,4.2555,.4145;8.6142,4.9592,.3589;8.6121,6.3647,.244;9.8472,7.0588,.1747;12.2892,4.2542,.3659;11.0691,4.9674,.4449;11.0525,6.3867,.3502;12.2938,7.1133,.3171;14.7488,4.3029,.2459;13.5293,4.9852,.3576;13.5282,6.3954,.4096;14.7565,7.1012,.3558;17.2154,4.2686,.1837;15.9761,4.9892,.2544;15.9649,6.3892,.281;17.1636,7.1191,-.0788;19.6693,4.2769,.1777;18.4295,4.9447,.1709;18.4604,6.3721,-.1063;19.6865,7.1072,.1593;-.0275,8.494,.2108;-1.228,9.2166,.1961;-1.229,10.6506,.1932;-.0122,11.3716,.1024;2.4573,8.485,.1699;1.2181,9.1827,-.07;1.2455,10.666,-.1494;2.5055,11.3627,.1527;4.9125,8.4806,-.328;3.6527,9.2304,-.198;3.7045,10.6638,.1094;4.9316,11.3435,.2745;7.423,8.497,-.2183;6.168,9.2618,-.3274;6.1683,10.6598,.1272;7.379,11.3308,.2892;9.8387,8.4744,-.1867;8.6343,9.2414,.0627;8.6279,10.6088,.197;9.8663,11.3306,.2321;12.3176,8.466,.0475;11.1173,9.227,-.2688;11.0907,10.6633,.0471;12.2889,11.3619,.1543;14.7878,8.4999,.1182;13.5529,9.1452,-.2146;13.5305,10.7041,-.2067;14.7698,11.3792,.0629;17.2073,8.5523,.1482;15.9799,9.2344,.1105;15.9812,10.6622,.0645;17.2237,11.3259,.1515;19.6613,8.5095,.1848;18.4255,9.2225,.2028;18.4315,10.6451,.2557;19.6732,11.3537,.2668;-.0005,12.7498,.0933;-1.2027,13.4872,.1936;-1.217,14.8874,.0514;-.0096,15.6041,-.3549;2.5004,12.7544,.2506;1.2702,13.4293,-.148;1.2861,14.8879,-.3249;2.498,15.6137,.054;4.9296,12.7582,.4305;3.7006,13.4672,.3545;3.6906,14.9013,.2607;4.9209,15.6,.2668;7.3892,12.7539,.4141;6.1643,13.4684,.4366;6.1606,14.8825,.3158;7.3826,15.5572,.1498;9.8577,12.7433,.3094;8.6114,13.4633,.333;8.5928,14.8625,.1808;9.8209,15.5855,-.1716;12.3004,12.7583,.3653;11.0724,13.4389,.2972;11.1037,14.8445,-.0673;12.3436,15.5778,.0575;14.7341,12.7767,.2235;13.5366,13.478,.3365;13.5316,14.9103,.2337;14.7822,15.6318,.2266;17.2543,12.7611,-.0716;15.9658,13.508,-.0459;16.0007,14.9373,.2204;17.2222,15.6141,.2711;19.6816,12.7774,.2835;18.4783,13.4961,.216;18.4629,14.8928,.2514;19.6933,15.5989,.1956;.0058,17.0812,-.2062;-1.2271,17.7545,.1715;-1.2143,19.1627,.2426;.0183,19.86,.1903;2.473,17.0184,.1345;1.2664,17.7582,.0597;1.2587,19.1389,.1895;2.4972,19.8532,.241;4.901,16.9978,.1731;3.7023,17.719,.239;3.7107,19.1451,.2411;4.9388,19.8629,.1855;7.4001,16.978,-.2116;6.1163,17.7257,-.1524;6.1531,19.1608,.0839;7.3739,19.8397,.0738;9.8487,17.0416,.0022;8.6342,17.7331,.0036;8.6247,19.1289,.0572;9.8561,19.8312,.133;12.3043,16.9939,-.2855;11.0625,17.7248,-.0288;11.082,19.1262,.1023;12.3151,19.8483,.1458;14.7969,17.0279,.1391;13.5865,17.7492,-.2214;13.5457,19.1803,.041;14.7596,19.8726,.0465;17.2326,17.0306,.3135;16.0058,17.7383,.2196;16.0081,19.1581,.0835;17.2198,19.8316,.0611;19.6932,17.0364,.2386;18.4611,17.7428,.3177;18.4497,19.1522,.2298;19.6726,19.8729,.2093;-.1127,16.437,-1.5306;6.7034,17.3142,-1.4384;13.0077,17.3631,-1.5107;1.4193,14.0181,-1.4876;10.4664,15.1146,-1.3819;16.5928,13.1501,-1.3153;1.2504,9.8882,-1.3771;6.9016,8.9403,-1.5343;13.509,9.9353,-1.4237;4.1468,8.8007,-1.5182;10.452,8.7947,-1.4877;17.7729,6.7187,-1.34;-1.8583,2.5778,-1.4494;5.5062,2.5873,-1.4103;14.0607,2.5568,-1.352;1.3012,1.4746,-1.3939;8.6732,1.4972,-1.3751;16.6178,.3488,-1.5084;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3667336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6306464</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322385</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5887689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2883152</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0080236</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3483827</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5374619</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0282383</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3487880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4443116</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0259213</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3480448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3545012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0258770</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3471690</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3434793</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0269170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3470512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3435269</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3469855</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3442514</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3470754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3453105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3470695</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3456830</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3471147</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3461458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270028</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.346143</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-8.839757503724e-2 8.899333487018e-2 2.052575899569e-2 1.306282733793e-1 -1.078635233451e-1 -2.232439959012e-2 -8.204717878651e-2 6.705610761431e-2 -7.249817697700e-2 -4.362419377414e-2 -5.498654972409e-2 7.774525441782e-3 2.844459533575e-2 1.127731589903e-1 2.579136254066e-2 1.609928004832e-2 1.104108268670e-1 -3.044055112838e-2 -4.236719263130e-3 -1.063017934119e-1 1.844486136305e-2 -9.824876261701e-3 1.316706503431e-2 -4.016154109733e-3 1.473594511453e-1 3.943135849848e-2 -2.773259875917e-2 -4.069079282170e-2 -7.702674254252e-2 -3.532479423875e-2 4.674846833237e-2 -8.629887164653e-4 -1.475290797010e-2 4.282169417743e-3 -2.678481205048e-2 -3.565775560908e-2 -2.362404211446e-2 5.392637859971e-3 2.856564348129e-2 -2.237638085902e-2 7.115281897555e-2 -2.269711147717e-2 -8.429760133703e-2 -1.111323639699e-1 -6.331218071422e-2 1.593337454581e-1 1.806709611208e-1 -5.918558341752e-2 -1.421864958154e-1 -5.871489069857e-3 
4.895150296849e-2 9.049864853948e-2 -2.829599999293e-2 4.491964777388e-2 7.475898785436e-2 4.907176367542e-2 1.348535241363e-1 -1.170644425499e-1 1.283695964961e-1 -3.859038420551e-2 8.472831307817e-2 -1.853578969936e-1 -6.035175475973e-2 1.352961847069e-2 1.531366253080e-1 -3.264832013303e-2 -5.358320961637e-2 -3.474346660397e-2 -3.427759293751e-3 7.219239420804e-2 1.095868433389e-1 6.027566880991e-2 8.962313588418e-2 1.733048082190e-3 -6.773108646513e-3 -5.650512325388e-2 8.614809441123e-2 -3.405221535290e-2 9.145321557190e-2 3.846929447856e-2 -3.895512019416e-2 -1.002456484329e-1 -1.959048743029e-2 -3.967997342896e-2 1.093201985225e-1 -5.395132219852e-2 2.838271267627e-2 -1.768527630439e-1 5.147227253662e-2 8.322018328726e-3 7.981709240535e-3 -1.331791857459e-1 -5.100664997930e-2 1.132303294693e-1 8.243788508574e-2 -4.927724219361e-2 -1.494710235081e-1 -1.046880934551e-2 -3.075883693552e-2 1.031990605010e-1 -1.534276313145e-1 -3.458482053190e-2 -1.074192583828e-1 7.701470752493e-2 -4.813124239042e-2 
8.666604825318e-2 3.912030831275e-2 -5.019367706803e-2 -1.907823868019e-2 1.576761731305e-1 5.424331187167e-2 -1.722987956532e-2 -1.638688864541e-1 -2.735272645541e-2 2.364477782416e-2 -4.523330854834e-2 1.003987444862e-1 -4.018829879843e-3 1.467668497445e-2 6.570906857878e-2 -1.699750082401e-2 9.872003379997e-2 1.406337208232e-2 -3.286738272978e-2 -1.752493683626e-1 2.541880765367e-2 -7.066042630754e-2 5.181669670638e-2 -3.441849178024e-2 -2.136603298469e-2 7.486205957480e-2 7.431325824976e-2 -7.384396722804e-2 8.779650173073e-2 1.965557668870e-2 6.591733576007e-2 -7.906871385584e-2 -7.887244184645e-6 -3.561520117629e-2 -1.884500889017e-2 -2.175585903064e-2 1.641382019301e-2 -4.099707906193e-2 1.108272040893e-2 8.004108304753e-2 -1.102821781616e-1 2.433122513711e-2 -3.283408395252e-2 -3.434854690908e-2 3.303847795546e-3 -4.422918905253e-2 8.162471710350e-2 1.773724900525e-2 -4.570741027115e-2 -4.785625318172e-2 -1.522425365705e-2 4.832164068479e-2 -7.766989948199e-2 4.859341736194e-2 -1.462529516923e-2 
-1.254134548153e-2 5.780062425253e-2 -7.058894056005e-3 8.772214578181e-2 -9.707865462215e-2 4.033931236235e-2 -1.137268920352e-1 4.051193748636e-2 -1.352417381328e-1 2.030420828268e-2 1.085259306299e-1 -1.428547080970e-2 2.465857778251e-2 7.329520715820e-2 -4.777482313549e-2 2.444464744050e-2 2.286077942864e-2 1.058101811765e-1 5.260933847104e-2 7.870038524957e-3 -1.013198872905e-1 1.416188751676e-1 7.229650798098e-2 2.058267350643e-1 -2.907056311993e-2 1.745051318379e-2 -8.168848288161e-2 -1.451542916211e-3 1.665726495462e-2 9.847824896889e-2 -8.846551106854e-2 -5.741537749617e-3 -4.314148870684e-2 6.791115276974e-4 1.823018527648e-2 1.328131111956e-1 -8.798237717828e-2 -1.687233320890e-2 -1.115690506201e-1 3.259698376703e-2 -5.543545506021e-2 5.388635291196e-2 5.370892330275e-2 -1.504069627074e-2 9.779301322033e-2 1.003017871757e-1 1.931566341079e-2 -6.728492229552e-2 -2.504480595587e-2 -5.584301227189e-3 9.022565700471e-2 1.041992602700e-2 4.566007381978e-2 -5.984607221210e-2 -1.770624241823e-2 
2.793776026547e-2 8.045477748959e-2 -3.874246587288e-2 -3.391404145520e-2 -3.153581482294e-2 3.117034377342e-2 6.468542578989e-2 9.098728084691e-2 -1.126062196873e-1 3.306667214877e-2 -1.666022870921e-2 1.152843556349e-2 -1.140919596501e-2 7.396398133487e-2 -5.033481107501e-2 -6.143146362346e-2 -3.884196739753e-2 5.269589768628e-2 4.958098833795e-2 -4.303047912202e-2 -7.814870433768e-2 -4.883992059386e-2 -2.739596714954e-2 -7.445653722922e-2 -6.422465920415e-3 -2.213566518457e-2 6.203190686941e-2 -7.035177753265e-5 -3.774399462725e-2 5.569338649061e-3 -3.581900908485e-2 2.622010454191e-2 -4.854720081239e-2 -2.206083505924e-2 -3.636835509925e-2 6.202655095694e-2 -2.355883522365e-2 4.967613732367e-2 -2.465630217111e-2 2.762800026533e-2 -1.548247131210e-3 5.983864663362e-2 3.762960097962e-3 -3.624928353704e-2 -5.160095957425e-2 -5.547863170569e-2 -3.178906232626e-2 -1.223559414569e-1 -8.995658221514e-2 1.266865493608e-1 1.587548308651e-1 2.158612916096e-2 -8.565915391686e-2 -1.631590475625e-1 -2.296450592314e-2 
-1.221956970761e-1 3.386818936520e-2 1.228479144099e-2 6.626373361740e-2 4.922104879949e-2 -1.670492434423e-2 -5.886243464262e-2 -8.466348113867e-3 -1.294221545321e-2 -6.840532002883e-2 -1.567402923460e-1 -4.444950682762e-2 -1.599440609125e-1 -5.100720996903e-2 2.378299535614e-2 9.003665218608e-3 1.113372078901e-1 -3.355304987820e-2 -1.163864132184e-1 -1.284752321328e-2 2.428284347691e-2 7.099999125639e-2 5.079259949072e-2 1.411750239049e-2 -3.074062481048e-2 -1.624651970242e-1 -4.470121783850e-2 1.986523959108e-1 8.343847694796e-2 7.355444497829e-2 1.247727220665e-1 -5.098161419199e-2 -7.086359933063e-3 -1.803958591423e-2 8.216819817078e-2 -1.589972117333e-2 1.009230811305e-1 -5.032915352959e-2 3.960617644723e-2 -1.002584922710e-1 1.621845100436e-1 -4.259325899382e-2 5.961446975517e-2 -5.842788198952e-2 7.941065495341e-2 -8.610034875840e-2 3.498007591120e-2 9.011668281580e-3 1.362590110672e-2 -1.449288740088e-1 9.411422233127e-3 -3.164419945336e-2 1.216680900563e-1 -1.463578840192e-2 3.943451247296e-2 
-3.916614345071e-2 -1.464718193729e-2 5.456789103648e-3 -1.333177670284e-2 -3.037137404527e-2 -1.372967708538e-1 7.227079538771e-2 2.197999269402e-2 2.484642186130e-2 -3.114171134447e-2 3.922370143681e-2 1.013728828400e-1 -2.376099213419e-2 -3.031634839539e-2 -9.263243518674e-3 -1.610446307078e-3 -5.356640306357e-2 7.134348960845e-2 5.970325982491e-2 -1.121715691193e-1 -1.084867079097e-1 2.789167292535e-2 6.006847157817e-2 -1.546729897664e-1 3.533167482939e-2 -4.615860017427e-2 5.735501912277e-2 2.333542663636e-2 -4.523346750359e-2 -3.795921052897e-2 -8.898334273279e-2 -4.952393154569e-3 -3.480833043600e-3 1.168971092705e-1 3.129619639794e-2 -1.660440246560e-3 1.030561979732e-1 1.967317273855e-3 -7.683588186959e-2 9.712307054550e-3 -2.722993552746e-2 1.076456390415e-1 -4.116623324566e-2 1.786972860130e-2 -3.742013495424e-3 -3.956598278497e-2 6.708572462990e-2 -3.617203630425e-2 3.085852644989e-4 -1.980187710380e-2 1.690298036499e-2 3.466896598670e-2 -8.120053815144e-3 -1.234157816599e-1 -1.302843640186e-1 
9.799874169785e-3 1.726327142429e-2 -6.356217777738e-2 -3.532956638319e-2 -5.974222081002e-2 -8.232838674918e-2 -1.204893581218e-1 1.392138781471e-1 -1.436564696447e-1 7.887766941126e-2 -9.426547163049e-2 1.945853275320e-2 -1.746131656825e-2 1.192906863579e-1 2.648393157323e-2 2.573048979893e-2 -6.551087887385e-2 1.043209566200e-1 -5.283762162498e-2 3.738193877442e-2 -3.591436479788e-2 -7.664011796718e-2 -6.539711487868e-2 -4.174658462544e-3 -3.427338879826e-2 -9.302483782278e-2 8.750775777773e-2 1.600977275604e-2 1.016645706875e-2 7.675788809318e-2 -3.370499963161e-2 -6.066187960220e-2 6.127053447879e-2 7.326260662512e-3 1.736024327433e-3 4.084380060399e-2 1.527845039757e-1 6.686394418224e-2 1.091025859335e-1 6.224046613105e-3 3.038982453252e-2 1.690023645559e-2 -3.070405872577e-2 -6.506641670598e-2 -8.547203775015e-2 -2.442909407118e-2 1.084821782316e-1 1.736331022544e-2 -2.023942194352e-2 5.615327006398e-2 5.925851284209e-2 -3.477288636794e-2 -6.391646392966e-2 -7.642207005756e-2 -5.060699933262e-2 
7.061426407109e-2 2.442998759877e-2 6.856213021291e-2 -1.943892418800e-1 -6.788070050407e-3 1.318328200648e-2 8.886813511706e-2 2.175967996197e-2 -1.909134707840e-2 1.310264922136e-1 -8.259293034976e-2 3.473875689450e-2 -3.912321317209e-3 8.778808311078e-2 9.022840068572e-3 7.237227120084e-2 -6.635611290545e-2 -2.106955279508e-2 -1.990294117558e-2 -4.658913796885e-2 -4.978701321849e-2 9.181216481490e-2 -6.508380378601e-3 3.886255428416e-2 -1.426301131965e-2 1.065791115013e-1 -1.664094163200e-3 5.027280736740e-2 -4.625056237586e-2 4.885973451234e-2 -4.192108394672e-2 -6.731810722480e-2 -2.495534709667e-2 4.068558107111e-2 -4.445880560779e-2 7.570152333711e-2 1.161165203026e-2 1.925140018368e-2 -1.004962275007e-2 5.240768070366e-2 5.427593547178e-2 4.557738878203e-2 -3.469354704383e-3 -2.701670729411e-2 -2.356354255227e-3 2.392347135228e-2 -6.654811489057e-2 -1.253578662894e-1 1.593555101773e-1 5.829871161640e-2 7.742843947414e-2 4.177556113002e-3 -6.020961170107e-3 1.501897212531e-2 -6.531142805808e-2 
-1.124642039570e-2 -9.963211514398e-3 3.815925529432e-3 -7.748585999181e-2 -5.541227758908e-3 -6.355591584929e-2 5.172035504178e-2 4.894597889356e-2 -2.545430693928e-3 -1.067134354060e-1 -9.243048011514e-3 -3.402838031723e-2 3.047573052921e-2 -5.702152356740e-2 1.691695815278e-1 -2.200183842847e-2 2.122032558609e-2 -1.016192353166e-1 -1.095664687454e-2 1.047284934959e-2 3.034054639308e-2 -3.742766963326e-2 1.046482315044e-2 -8.811316533287e-2 4.524221737193e-2 1.292162832472e-2 -9.102414451199e-2 4.560329360243e-2 1.030079174358e-3 9.365388541689e-2 -7.004463498354e-2 2.292701244909e-2 1.673378277868e-2 -1.251983675480e-1 1.374279312269e-2 -2.209715699542e-2 6.158818514825e-2 3.076870904226e-2 -1.640423902027e-1 -6.720840531416e-2 7.426079586187e-3 -4.575339057254e-2 -1.137418650133e-1 -2.265867416383e-2 -6.561269347907e-2 -1.668043848916e-2 3.544558291362e-2 2.482364068992e-1 3.674275630271e-2 2.829836528019e-2 2.580162209628e-2 1.608062406203e-2 5.049169250187e-2 -4.907550887309e-2 1.008884933517e-2 
1.729490636874e-2 -7.986215014410e-2 -2.848159194703e-2 9.264173348749e-2 -1.008485399793e-1 1.210743379850e-1 2.654893841311e-2 -5.039847291235e-2 -1.408490781546e-1 -8.669165295908e-2 4.294231181947e-2 9.343039814817e-2 2.504468164998e-2 -4.418669214427e-2 1.984450206248e-2 7.246053600231e-3 -3.271963415719e-2 -1.160545422805e-2 2.272272765907e-3 6.157318748076e-2 3.710966344043e-2 -1.437065837083e-2 -4.442132217543e-2 9.595678151319e-2 9.347226620011e-2 -5.515896551615e-2 7.920361541225e-2 5.250898308254e-2 7.854012082178e-2 -2.322224741741e-2 -2.462274237174e-2 4.933912148480e-2 -5.605416743440e-2 -2.043843289400e-2 -3.006307275247e-2 3.209324382017e-2 2.584786766948e-3 -1.297829778394e-2 3.798464227768e-2 1.025650804398e-2 -6.468828543290e-3 -8.006098322078e-2 -2.373364665049e-2 8.998371778566e-2 3.095245582500e-2 -1.822211083084e-1 -3.708943716292e-2 -6.345882657238e-2 -6.604286665559e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.767968332159e-2 -5.434379659845e-2 -5.924601203259e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.482364068992e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.901057791310e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.482364068992e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017258850428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934670481511e-1 5.096962879715e-1 4.601522975464e-1 7.592084269509e-1 4.539931971666e-1 5.062049677037e-1 1.808530822614e-1 4.896282510366e-1 4.931566457773e-2 3.338624558428e-2 4.787265283395e-3 3.067430948001e-2 4.589180671452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019239812761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974359814308e-1 5.067504391258e-1 4.638551725482e-1 7.600007482360e-1 4.561107293085e-1 4.781385940200e-1 1.834829282118e-1 5.110662210164e-1 4.608006857213e-2 2.691762381753e-2 5.144055745877e-3 3.521399997016e-2 4.904325075761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988074538005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861832294165e-1 5.879214082321e-1 3.903613743287e-1 5.881303232050e-1 3.917544773712e-1 5.414689228037e-1 3.004671812244e-1 5.130366349098e-1 5.084164735015e-2 6.303658029862e-2 5.892407263427e-2 5.959091523150e-2 5.635777099899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034502239802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116446158841e-1 5.004483551771e-1 4.609198142636e-1 7.647872642140e-1 4.849848204759e-1 5.049730379527e-1 1.850909825846e-1 4.618756643190e-1 4.914007885839e-2 3.036814890565e-2 9.484597556755e-3 2.560490489113e-2 4.517995471899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013741004307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936192271759e-1 5.099201207065e-1 4.506029880174e-1 7.610187185861e-1 4.610693617290e-1 5.078449687039e-1 1.831926650242e-1 4.855209878187e-1 4.799215994560e-2 3.223359848209e-2 5.308876076853e-3 2.873418702439e-2 4.668314501610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991527971230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967668135072e-1 5.830059454433e-1 3.955568930739e-1 5.927745529662e-1 3.967523841303e-1 4.960599766687e-1 2.911038642518e-1 5.557802215318e-1 5.642196987624e-2 5.702808847371e-2 5.923552672536e-2 6.155532918458e-2 4.948640539644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980384711052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943054510183e-1 5.857797865172e-1 3.953845121275e-1 5.808521639100e-1 3.853730184224e-1 5.049849708937e-1 2.874023554056e-1 5.641268089154e-1 5.309905124659e-2 5.064937862939e-2 6.495560872714e-2 6.397606032969e-2 4.949554490866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019277058675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875110378108e-1 5.121820511131e-1 4.560678593011e-1 7.635825845529e-1 4.628407248029e-1 5.002938270841e-1 1.871087421624e-1 4.855750920667e-1 4.770365214573e-2 3.289151991395e-2 6.016459476405e-3 3.014331300243e-2 4.736019524213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989852941125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759552320551e-1 5.198598278556e-1 4.506013085554e-1 7.542441321115e-1 4.342605686396e-1 5.027221292915e-1 1.778061165678e-1 5.111665905373e-1 4.769957086843e-2 3.197885550476e-2 2.642478947559e-3 3.399085198716e-2 4.692527820299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996853465140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740337772253e-1 5.213391619208e-1 4.402977821184e-1 7.503448697413e-1 4.511617534146e-1 5.068147224418e-1 1.811306128464e-1 5.038958894678e-1 4.668314708749e-2 3.524474889641e-2 3.134072963668e-3 3.431297892427e-2 4.845994809200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007395317110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911794401704e-1 5.121630742938e-1 4.296533690486e-1 7.454009389879e-1 4.730575368990e-1 5.158734160919e-1 1.885532020809e-1 4.857263335043e-1 4.639974741915e-2 3.498226766041e-2 6.345390439157e-3 2.885283851955e-2 4.920776199463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973177221458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911262219497e-1 5.860015934814e-1 3.965679170145e-1 5.729229184400e-1 3.828795317070e-1 5.465545259226e-1 2.935038559686e-1 5.257241161011e-1 4.951052386131e-2 5.820297864398e-2 6.678715470083e-2 5.204015368119e-2 5.135572998584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020619133025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957844625503e-1 5.080074499843e-1 4.593827893987e-1 7.672306444445e-1 4.524834150915e-1 5.039367262207e-1 1.787995862487e-1 4.929775548817e-1 4.871826934947e-2 3.275964083648e-2 3.788685221392e-3 2.982905716466e-2 4.692085163246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019303367064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986352683422e-1 5.065940275875e-1 4.641548874211e-1 7.578777811878e-1 4.593384475869e-1 4.780531176315e-1 1.826150679399e-1 5.098440498498e-1 4.519949196163e-2 2.708853369323e-2 4.824509661048e-3 3.589049479029e-2 4.918768941083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990971496273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880175408612e-1 5.862745264263e-1 3.854830197077e-1 5.891383998303e-1 3.945242155940e-1 5.434273200452e-1 3.022340368202e-1 5.118889619852e-1 5.086068647206e-2 6.261502656304e-2 5.962487258175e-2 5.971907632117e-2 5.716381306456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039446209797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090160114104e-1 5.022270821538e-1 4.648362782529e-1 7.728453644437e-1 4.849348042493e-1 4.989056928297e-1 1.841094329891e-1 4.621751007795e-1 4.859752302000e-2 3.026979573060e-2 9.448827570897e-3 2.569456021928e-2 4.638573614836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013607818709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947821103221e-1 5.094117459442e-1 4.556494312814e-1 7.590752291211e-1 4.619848385670e-1 5.048242003180e-1 1.818991821364e-1 4.847258098476e-1 4.759331653502e-2 3.303145193591e-2 5.134735209592e-3 2.873890156820e-2 4.675686592217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992625465863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948079064257e-1 5.842903474925e-1 3.890230332036e-1 6.003446997104e-1 3.940018980727e-1 5.002882674502e-1 2.904567788342e-1 5.545149265396e-1 5.798226598033e-2 5.855304908077e-2 5.732879237195e-2 6.116779193558e-2 4.986570876535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978770330500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929121393846e-1 5.861547193623e-1 4.006585106323e-1 5.684737527343e-1 3.877961175166e-1 5.061673103108e-1 2.918708714083e-1 5.634287821982e-1 5.181818419805e-2 4.786207163053e-2 6.831048248931e-2 6.459770615028e-2 4.871968248462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012202033569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889773447022e-1 5.117691121114e-1 4.593775399758e-1 7.569893703103e-1 4.576821180095e-1 5.006995955122e-1 1.886276931218e-1 4.864441011512e-1 4.803571393962e-2 3.107274464736e-2 6.540411482203e-3 2.936672115620e-2 4.661956744934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997853095398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770571367352e-1 5.193289512657e-1 4.508360785305e-1 7.610053185793e-1 4.423561751679e-1 5.039229424544e-1 1.741102907980e-1 5.052410359321e-1 4.798742087918e-2 3.218125375982e-2 1.894614522008e-3 3.493427454749e-2 4.699760222661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000000982140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799123021845e-1 5.174302023722e-1 4.442439432102e-1 7.573718331337e-1 4.501660460808e-1 5.000985678821e-1 1.782769723262e-1 5.070527593471e-1 4.562698602443e-2 3.335304614933e-2 2.683278300032e-3 3.487150166235e-2 4.891354346740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994292129817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756407032484e-1 5.202022728318e-1 4.360707092817e-1 7.491305832947e-1 4.488995414832e-1 5.076707372858e-1 1.802955032656e-1 5.087622592856e-1 4.568771149850e-2 3.386366736386e-2 2.508933118929e-3 3.581702101710e-2 4.974248684148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014559607537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932427193516e-1 5.094758682001e-1 4.431315521614e-1 7.608478621532e-1 4.728270165126e-1 5.109022477206e-1 1.837290364635e-1 4.796012671651e-1 4.735738584338e-2 3.254356963578e-2 6.206786320215e-3 2.750961846719e-2 4.718467754194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013174856930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974649392138e-1 5.080976788319e-1 4.487155137340e-1 7.471350053776e-1 4.675585101684e-1 5.042834189869e-1 1.883774721589e-1 4.885826898184e-1 4.738323868628e-2 3.428975198662e-2 6.008293889474e-3 2.770271454516e-2 4.757562953259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024241480299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958435265800e-1 5.073195639469e-1 4.687221614670e-1 7.705830317989e-1 4.532068600670e-1 4.758481786341e-1 1.796060115888e-1 5.107510881431e-1 4.629392448242e-2 2.634372010474e-2 4.820477484270e-3 3.563001039808e-2 4.927292560333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985343935925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907173286479e-1 5.884963971137e-1 3.864420030616e-1 5.745632723462e-1 4.091514119529e-1 5.464082754358e-1 2.931492463066e-1 5.139448715995e-1 4.883030437265e-2 6.201361740469e-2 6.383843227703e-2 5.442723357198e-2 5.336154183471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975435448365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859001599230e-1 5.913316613601e-1 3.907250540746e-1 5.830881842158e-1 3.788181340154e-1 5.494619020826e-1 2.847544879278e-1 5.305550077392e-1 5.111684340066e-2 5.730897766388e-2 5.928815186770e-2 6.049864114218e-2 5.258824295261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979399713929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927660889082e-1 5.839428961379e-1 3.850548836858e-1 5.855630808542e-1 3.978965171624e-1 5.471215883053e-1 2.921959922773e-1 5.161954715618e-1 4.958487753539e-2 5.949404184774e-2 6.373459894996e-2 5.310299671050e-2 5.274667999306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989857047907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920511481446e-1 5.836919694757e-1 3.979976127606e-1 5.810739515192e-1 3.929048960359e-1 5.368132283593e-1 3.028336510538e-1 5.156903641912e-1 5.128188477476e-2 6.237159800507e-2 6.210647720343e-2 5.736253971559e-2 5.367772666746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035531649620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.107724974073e-1 5.015807548033e-1 4.697375167028e-1 7.721176872955e-1 4.673002440996e-1 4.744955144012e-1 1.774242245574e-1 5.013097426008e-1 4.678733000680e-2 2.653878938642e-2 7.800341213530e-3 3.091236289976e-2 4.875464424582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998673261361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740759582790e-1 5.192279379427e-1 4.444590076725e-1 7.517651046025e-1 4.469787318679e-1 4.999390550704e-1 1.844154500209e-1 5.082639141652e-1 4.677005278765e-2 3.470667160583e-2 2.186909719874e-3 3.756721772712e-2 4.831724989935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995525217578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776526007675e-1 5.183055727126e-1 4.498336761484e-1 7.530478517501e-1 4.355364042802e-1 5.018129088306e-1 1.798845424722e-1 5.127010831509e-1 4.740260762265e-2 3.369790110396e-2 2.713755483888e-3 3.562095538487e-2 4.731535787075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012618029745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895721748092e-1 5.122486309340e-1 4.431442749748e-1 7.500220972940e-1 4.700274901071e-1 5.159149910003e-1 1.882337316750e-1 4.790719554258e-1 4.978980496910e-2 3.516853445213e-2 5.822612847096e-3 2.789206690018e-2 4.570966435624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010682511036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899439824692e-1 5.117476873569e-1 4.446421612840e-1 7.562925008747e-1 4.642042903156e-1 5.156950925009e-1 1.846929175234e-1 4.804158823613e-1 5.004696711301e-2 3.405618099148e-2 5.414205901856e-3 2.805222725970e-2 4.547841508407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973675943474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897476047137e-1 5.886672643762e-1 3.849778810984e-1 5.742163028115e-1 3.872031427070e-1 5.519063828604e-1 2.905708994016e-1 5.281493737859e-1 5.016673164019e-2 5.890076468071e-2 6.624051392330e-2 5.188828925078e-2 5.104079222418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997559535886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808871481641e-1 5.161435373978e-1 4.557302751890e-1 7.534953410813e-1 4.458441994669e-1 5.012710983939e-1 1.830300650938e-1 4.956342073025e-1 4.876898878901e-2 3.613197512341e-2 3.350005699446e-3 3.219210701758e-2 4.508058716722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997608314002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798287503222e-1 5.168689972971e-1 4.440921226436e-1 7.642918901864e-1 4.488730694464e-1 5.012836813923e-1 1.749689011500e-1 5.036634961166e-1 4.691210670640e-2 3.306974811838e-2 2.519177239947e-3 3.395827562309e-2 4.727809775970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998917898947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766467927837e-1 5.190296814324e-1 4.408991707221e-1 7.559010460976e-1 4.507369273263e-1 5.071785899855e-1 1.777729958756e-1 5.049876786931e-1 4.674666344844e-2 3.506991422783e-2 2.139574483325e-3 3.375801664503e-2 4.805084722544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996288527223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803556708380e-1 5.174118530942e-1 4.513347364403e-1 7.601503704930e-1 4.391118993655e-1 5.021316534697e-1 1.744351557468e-1 5.068839498098e-1 4.782845636543e-2 3.521563909691e-2 2.061126238094e-3 3.283209171053e-2 4.653592455473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001654217308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829532189156e-1 5.151035913541e-1 4.481727810327e-1 7.689868523031e-1 4.481920642916e-1 4.976304108686e-1 1.712485226217e-1 5.044131370350e-1 4.638170811204e-2 3.545930982661e-2 2.042005837099e-3 3.332824733884e-2 4.774236777131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997503967231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847477003532e-1 5.149314917141e-1 4.476262582944e-1 7.654528076757e-1 4.499850763407e-1 5.089448898514e-1 1.670134218929e-1 4.948318528169e-1 4.864542673614e-2 3.590176272592e-2 1.941099779800e-3 3.226834736647e-2 4.521383168353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000872768872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833187598468e-1 5.153356288917e-1 4.467558477669e-1 7.685442201547e-1 4.506706029765e-1 5.085652985639e-1 1.685671170769e-1 4.952088876686e-1 4.878181354683e-2 3.595112490557e-2 1.708504835075e-3 3.202798247023e-2 4.543698016854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991803399308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766106112461e-1 5.184259943618e-1 4.495293790708e-1 7.471631601348e-1 4.427915472816e-1 5.059854714926e-1 1.866392194132e-1 4.989341768622e-1 4.907107142761e-2 3.585054449371e-2 2.912990476255e-3 3.203788156703e-2 4.585135148080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013312129234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916602970374e-1 5.105702102381e-1 4.747006575457e-1 7.515199811306e-1 4.414338986864e-1 4.693051329869e-1 1.905987738750e-1 5.216989326843e-1 4.585965921230e-2 2.534138661163e-2 6.603062201577e-3 3.547661738591e-2 4.854351963821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998848207631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775588517368e-1 5.184074509155e-1 4.445380824344e-1 7.612890288964e-1 4.463333189573e-1 5.036396233914e-1 1.750662885681e-1 5.058683365659e-1 4.733851081950e-2 3.340595585416e-2 1.945235872534e-3 3.595374119575e-2 4.750378242358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994207187648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794014631464e-1 5.187329957964e-1 4.495203331591e-1 7.466931929048e-1 4.466897220503e-1 4.989539862911e-1 1.830270456829e-1 5.071924450835e-1 4.704086173461e-2 3.246921980674e-2 3.901776990663e-3 3.327986287481e-2 4.730428212656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016063034687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990556952917e-1 5.051338074262e-1 4.911217859325e-1 7.444798673426e-1 4.469145135594e-1 4.552806948150e-1 1.975385656330e-1 5.152359090769e-1 4.539657938026e-2 2.503510675151e-2 8.614779088187e-3 3.482697850062e-2 4.742875188941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994097442188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759890724559e-1 5.193994602050e-1 4.447484693630e-1 7.459334152261e-1 4.392694263837e-1 5.094711099666e-1 1.864245058279e-1 5.055290835980e-1 4.879562679185e-2 3.663807625401e-2 2.847592854973e-3 3.297399610719e-2 4.607760715373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992443656093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751260977199e-1 5.214648389409e-1 4.408704387626e-1 7.489898802297e-1 4.442869251970e-1 5.061368327109e-1 1.794842038537e-1 5.114127080373e-1 4.768001566795e-2 3.265371047635e-2 2.569481583804e-3 3.385161813350e-2 4.791690477977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997988234792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756684179859e-1 5.198059203903e-1 4.500018807290e-1 7.503778453022e-1 4.398244870218e-1 5.008620287151e-1 1.798308548751e-1 5.129891736348e-1 4.710330358817e-2 3.227347094274e-2 2.743542816001e-3 3.869013100929e-2 4.781717778155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026067777460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056400679766e-1 5.002187725514e-1 4.779803432154e-1 7.773657117293e-1 4.538237854724e-1 4.651873837853e-1 1.766811584561e-1 5.072901102800e-1 4.582109811552e-2 2.655428531780e-2 6.317831123110e-3 3.526554040320e-2 4.792168903420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997912269396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782917971599e-1 5.184552461085e-1 4.435312915357e-1 7.580411073427e-1 4.439626638546e-1 5.063494969271e-1 1.775971079870e-1 5.077800635237e-1 4.721019047312e-2 3.445439654752e-2 1.881990489335e-3 3.272924931603e-2 4.762766813069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995496314868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810633455123e-1 5.166761398540e-1 4.438655785621e-1 7.613005795797e-1 4.440211314369e-1 5.059986787430e-1 1.750713383195e-1 5.049427268649e-1 4.777555422265e-2 3.351071938999e-2 2.247850738612e-3 3.223161208263e-2 4.679105956221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003270402176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818314004375e-1 5.160275674628e-1 4.523612168603e-1 7.532120672554e-1 4.453712186403e-1 5.023064454101e-1 1.776015932227e-1 5.058010614880e-1 4.822553832000e-2 3.347502352577e-2 2.947536681917e-3 3.742589877406e-2 4.668383409758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022969936015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028568434218e-1 5.037474658741e-1 4.812922033337e-1 7.588092785623e-1 4.539361746325e-1 4.640236304155e-1 1.869016118035e-1 5.103648096596e-1 4.536474713202e-2 2.549709038081e-2 7.201839792143e-3 3.506165114376e-2 4.791258986310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996928141296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785592192980e-1 5.179724887992e-1 4.471520604606e-1 7.540461351437e-1 4.454365331919e-1 5.069855020828e-1 1.788808760196e-1 5.026555693211e-1 4.838137284379e-2 3.518597371695e-2 2.844769261219e-3 3.249624243848e-2 4.633139871911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993295859365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804980680796e-1 5.179105696442e-1 4.439826981308e-1 7.591309428410e-1 4.447522577546e-1 5.043595181728e-1 1.719999148155e-1 5.084040714100e-1 4.689962902723e-2 3.294417986394e-2 1.945455822572e-3 3.262061969898e-2 4.784793410429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993588641667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765733802210e-1 5.196934293415e-1 4.460897542619e-1 7.520443414233e-1 4.433760795379e-1 5.018214131706e-1 1.802148492232e-1 5.089224723147e-1 4.756325485032e-2 3.287956746032e-2 3.270338347802e-3 3.399862777193e-2 4.714113374257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995124285482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764823751833e-1 5.181623224316e-1 4.551078072488e-1 7.484779069020e-1 4.450440571083e-1 4.973293277468e-1 1.877301823968e-1 4.997996011938e-1 4.831584184632e-2 3.567455607404e-2 4.319683110021e-3 3.309045477190e-2 4.559016946821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010633287929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905774251889e-1 5.106555594541e-1 4.687421465854e-1 7.604410997257e-1 4.420464053106e-1 4.721142041341e-1 1.847494214353e-1 5.199248743228e-1 4.601722329207e-2 2.611161163438e-2 6.047143260455e-3 3.471076442513e-2 4.849540916018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996803173403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773642672626e-1 5.188260958185e-1 4.437107779678e-1 7.531001052133e-1 4.489810055000e-1 5.084901267246e-1 1.781124038187e-1 5.026891008475e-1 4.795301279874e-2 3.435325584619e-2 2.660225317677e-3 3.410392819268e-2 4.645886809513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997362084795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796344226893e-1 5.179084249211e-1 4.444885612946e-1 7.656893236781e-1 4.484712684049e-1 5.071495392445e-1 1.709270978963e-1 5.005047864588e-1 4.833554954407e-2 3.391110288862e-2 1.864099535804e-3 3.199994104855e-2 4.647796719046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001188746587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766264503488e-1 5.193521159641e-1 4.527345140980e-1 7.580287874821e-1 4.459250394569e-1 4.938642927662e-1 1.811656516444e-1 5.060970003418e-1 4.621294913619e-2 3.554453003906e-2 3.154923099896e-3 3.441730682089e-2 4.806518538824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001895751435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840097044880e-1 5.150430562973e-1 4.471860385938e-1 7.614917292235e-1 4.517134494520e-1 4.973549544753e-1 1.744842516013e-1 5.040516398732e-1 4.641878163648e-2 3.358163926616e-2 2.594216314277e-3 3.609309806460e-2 4.787319214949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994661998269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762348263822e-1 5.195330629798e-1 4.424827163153e-1 7.499929842192e-1 4.397391164798e-1 5.101158563920e-1 1.811875666695e-1 5.073647679167e-1 4.855623475637e-2 3.439081489246e-2 2.432012290664e-3 3.596903184587e-2 4.666300712901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016957748717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933785325561e-1 5.101539992370e-1 4.409268337404e-1 7.583717877666e-1 4.783037094467e-1 5.114934945725e-1 1.862367889352e-1 4.762694259371e-1 4.789642464528e-2 3.422573928756e-2 6.039228342866e-3 2.662529318184e-2 4.703649106812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983636053752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888090407767e-1 5.880135585783e-1 3.810768858924e-1 5.761331896966e-1 3.992596673681e-1 5.520550395890e-1 2.972263540755e-1 5.183273750605e-1 5.010434596924e-2 6.201863652911e-2 6.478730703407e-2 5.274370443982e-2 5.308094874302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016595841360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892243393798e-1 5.120161116210e-1 4.723850124361e-1 7.596265993654e-1 4.460488524009e-1 4.732323355813e-1 1.841897525144e-1 5.151699615250e-1 4.604456605694e-2 2.543026515528e-2 5.864325533263e-3 3.876141064066e-2 4.860230914977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015715914603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905441769944e-1 5.124595243870e-1 4.748772469097e-1 7.602244674939e-1 4.342970484811e-1 4.725948830741e-1 1.783675372295e-1 5.268390347405e-1 4.644912468633e-2 2.597731557139e-2 4.691483564181e-3 3.917739075735e-2 4.921668071321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980778751685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896165049216e-1 5.865393683084e-1 3.894330747407e-1 5.867591783237e-1 3.821403216678e-1 5.469171777464e-1 2.936420783013e-1 5.240198859276e-1 5.166040470913e-2 5.911064705600e-2 6.086496690589e-2 5.626616270934e-2 5.380898036687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014328362382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949736577499e-1 5.080458812449e-1 4.397024584224e-1 7.595615956190e-1 4.693298470497e-1 5.124851078786e-1 1.862427000171e-1 4.830549999983e-1 4.752850192759e-2 3.354768566718e-2 5.446429064571e-3 2.736514792332e-2 4.704434981917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011418346165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905734969864e-1 5.097517902835e-1 4.577001377902e-1 7.618490040593e-1 4.443750754066e-1 5.043330304740e-1 1.838552738493e-1 4.965946815372e-1 4.908208698079e-2 3.190088927968e-2 5.761772458041e-3 2.941506809384e-2 4.622603896618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995841439259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751400180896e-1 5.205836079963e-1 4.367262696049e-1 7.531884620316e-1 4.518893105919e-1 5.082001018761e-1 1.770494804615e-1 5.077050888274e-1 4.633468014698e-2 3.385985307884e-2 2.285300299615e-3 3.399271865357e-2 4.888654760107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994799121206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759517630323e-1 5.192828321485e-1 4.366375737352e-1 7.566781909186e-1 4.529058557360e-1 5.080796182944e-1 1.763841128674e-1 5.047536238584e-1 4.599717799910e-2 3.395127167712e-2 2.574756770143e-3 3.305868715149e-2 4.854365701722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016867682821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977455980923e-1 5.085809429477e-1 4.644634292090e-1 7.558620166104e-1 4.485799124079e-1 5.091742489459e-1 1.805974299135e-1 4.884006148732e-1 5.022235814182e-2 3.445351591933e-2 4.649726307916e-3 2.840697121153e-2 4.573091824060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037000050843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083077608578e-1 5.061237870910e-1 4.690008647852e-1 7.631332963891e-1 4.954815853853e-1 4.995659898679e-1 1.792775435994e-1 4.546935826754e-1 4.918988924487e-2 3.013421758917e-2 1.125710521496e-2 2.492776040183e-2 4.590666774143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977784916949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894947230086e-1 5.897608626994e-1 3.896096841977e-1 5.698025500900e-1 3.967990238522e-1 5.194515254349e-1 2.857393973028e-1 5.575261320926e-1 5.299978770467e-2 5.096830119103e-2 6.389961611941e-2 6.265183911465e-2 4.908147414049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994518106676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975882877483e-1 5.847157796143e-1 3.956667820761e-1 5.868749576986e-1 3.992229283959e-1 5.079021978005e-1 2.926377581658e-1 5.464583643137e-1 5.683503560101e-2 5.834821672507e-2 5.836474349578e-2 6.151749104563e-2 4.838556399530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023355681652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003291255265e-1 5.074547452577e-1 4.639734322133e-1 7.511353043634e-1 4.580160287613e-1 5.039104383474e-1 1.850883633741e-1 4.881530934999e-1 4.971753354150e-2 3.363300116826e-2 5.133578398297e-3 2.994074908014e-2 4.687028811988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990298189284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974041283599e-1 5.822456722350e-1 3.974951939633e-1 5.970166139321e-1 3.810435700115e-1 5.379898033813e-1 2.942789482534e-1 5.224654945887e-1 5.245656021414e-2 5.711510608646e-2 5.708447053892e-2 5.908313955786e-2 5.461948816147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974061064348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886645927327e-1 5.889110979486e-1 3.894334522378e-1 5.489068567860e-1 4.135172813380e-1 5.427585527286e-1 3.046846913561e-1 5.143544374571e-1 4.677988147177e-2 6.268407534179e-2 6.846785647789e-2 5.174415596563e-2 5.315413250628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022310250378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020606923694e-1 5.037043782283e-1 4.719986186514e-1 7.618367750981e-1 4.548605543711e-1 4.715261297117e-1 1.853774723129e-1 5.080754970750e-1 4.594382894585e-2 2.617887657358e-2 6.404853572269e-3 3.556187549989e-2 4.878069796820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993473530098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790562078688e-1 5.175040733614e-1 4.581914967838e-1 7.519129244126e-1 4.404681463025e-1 4.923279293241e-1 1.817318311299e-1 5.073454522617e-1 4.754438729751e-2 3.061902562188e-2 3.886292190473e-3 3.636509698947e-2 4.652066655394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978353549499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877329479066e-1 5.905829440527e-1 3.830769666782e-1 5.667357295251e-1 4.137873534380e-1 5.482684911293e-1 2.891872347398e-1 5.198586789646e-1 4.707679725290e-2 6.152603615886e-2 6.566334916630e-2 5.058112372211e-2 5.427589676497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996009856367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026870062198e-1 5.797824948904e-1 4.039106558899e-1 5.908586922186e-1 3.947478168138e-1 5.312385311779e-1 2.956384634546e-1 5.162840441179e-1 5.112124781811e-2 5.740434278401e-2 5.968639147581e-2 5.856489480653e-2 5.408527469913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018981460390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017925426639e-1 5.038500710262e-1 4.984861720895e-1 7.502460211932e-1 4.507646819303e-1 4.460771065471e-1 1.940572916543e-1 5.132112953554e-1 4.490677018032e-2 2.394985720646e-2 8.552829080182e-3 3.569310002352e-2 4.739372143932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996092078656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836416783056e-1 5.167261437057e-1 4.497558077827e-1 7.541862555060e-1 4.520616546815e-1 4.967675711526e-1 1.781881796750e-1 5.017080095972e-1 4.695806580883e-2 3.205178709121e-2 3.460128727230e-3 3.353642075959e-2 4.705037586261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975030216938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840265512335e-1 5.913285721513e-1 3.938926019380e-1 5.646350461081e-1 3.941234963406e-1 5.443535698673e-1 2.977803766319e-1 5.249631124962e-1 4.858973474950e-2 5.896954900467e-2 6.597819772161e-2 5.373092635102e-2 5.265848234442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028525261590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031448366603e-1 5.081441548123e-1 4.393051001392e-1 7.635577278502e-1 5.084864033986e-1 5.152648107626e-1 1.791410825356e-1 4.512577968835e-1 4.855289465257e-2 3.140350019203e-2 1.057038045155e-2 2.363279276186e-2 4.606378049001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993328090703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775316422972e-1 5.178306487078e-1 4.544180506327e-1 7.432108063161e-1 4.378600055131e-1 5.052555963103e-1 1.897120567476e-1 5.009138055687e-1 4.949617567001e-2 3.546202292358e-2 3.646352089146e-3 3.268713150870e-2 4.530379641814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990434685392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765214316335e-1 5.198471814217e-1 4.464319210059e-1 7.511531349443e-1 4.444533985204e-1 5.039405402255e-1 1.785907540617e-1 5.055561384071e-1 4.759116893575e-2 3.322554167661e-2 3.141921016935e-3 3.325751954572e-2 4.672403399678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035451755421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145738182277e-1 4.994543530112e-1 4.636620705474e-1 7.554233196283e-1 4.836520951407e-1 4.986876034667e-1 1.937431606176e-1 4.659475783912e-1 4.853122971370e-2 2.834247568706e-2 1.142901046099e-2 2.674419225059e-2 4.526084827800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982948538535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844210196086e-1 5.881421142573e-1 3.924581512686e-1 5.790521805024e-1 3.933154822059e-1 5.377820569853e-1 3.042146064791e-1 5.153779346315e-1 5.032842063100e-2 6.213428667286e-2 6.095526282974e-2 5.879045545714e-2 5.597656700573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021743352493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026376566080e-1 5.043736022754e-1 4.751781598794e-1 7.526990073671e-1 4.562012560719e-1 4.678822570719e-1 1.908395532989e-1 5.090993377518e-1 4.560853321632e-2 2.592026721907e-2 6.884050083744e-3 3.573705192985e-2 4.868261971980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018338704714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966047542170e-1 5.066446435249e-1 4.670733237687e-1 7.524200306677e-1 4.515612157023e-1 4.908967371610e-1 1.961416740903e-1 4.944539081537e-1 4.790924005486e-2 3.010734141543e-2 7.362627828780e-3 3.142963818347e-2 4.573356994570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011752239492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911697229611e-1 5.094011092933e-1 4.589631364374e-1 7.536682641864e-1 4.438767898802e-1 4.961133934656e-1 1.958173816357e-1 4.989727265199e-1 4.811131514365e-2 3.094935527847e-2 7.007750285336e-3 3.139211360850e-2 4.630918079673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993355345393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960127759994e-1 5.807928224588e-1 3.919834915069e-1 5.933363056228e-1 3.982244933363e-1 4.806615299699e-1 2.970963413344e-1 5.664958609481e-1 5.469826372320e-2 5.242768238087e-2 6.356864777413e-2 6.565848318421e-2 5.239864715416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994199400908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031831572196e-1 5.781824516095e-1 4.024229571546e-1 5.900552786237e-1 4.038586371014e-1 4.732033054485e-1 2.999135342709e-1 5.583920754223e-1 5.437700220457e-2 5.102423376829e-2 6.411229413551e-2 6.471275927257e-2 5.076171467665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007697280332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891802390078e-1 5.115866482794e-1 4.562649265202e-1 7.496432596774e-1 4.388357918712e-1 5.002365764658e-1 1.962441002703e-1 5.005266850265e-1 4.895586909259e-2 3.228162039255e-2 6.477134733959e-3 3.124869313971e-2 4.621573585457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017108971061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892329866670e-1 5.119045417635e-1 4.651946232921e-1 7.630002475758e-1 4.427111584582e-1 4.807956288119e-1 1.816824524150e-1 5.202851540885e-1 4.648613781233e-2 2.616042948786e-2 4.655649399798e-3 3.597202908056e-2 4.902793220825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998389304015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744884434288e-1 5.208554449031e-1 4.314879923509e-1 7.551273067142e-1 4.465305790103e-1 5.127257408807e-1 1.798959139517e-1 5.091432828356e-1 4.732505985401e-2 3.432486206564e-2 2.372405622306e-3 3.555512346201e-2 4.855714893614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995739900338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763782303467e-1 5.201890797840e-1 4.462199642686e-1 7.513584761016e-1 4.438692433653e-1 5.003931489968e-1 1.814445785503e-1 5.084455713701e-1 4.675583963926e-2 3.391204201886e-2 3.474426709445e-3 3.488553216526e-2 4.841376702197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016390006984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933137169273e-1 5.099441161099e-1 4.672626333497e-1 7.608614671202e-1 4.416050680872e-1 4.790805090859e-1 1.814196722732e-1 5.208057081491e-1 4.612483966941e-2 2.627015136650e-2 4.849708609553e-3 3.582075638672e-2 4.903165984926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995141724817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727162212633e-1 5.219135694058e-1 4.454512552475e-1 7.512393901320e-1 4.407707979862e-1 5.103866304771e-1 1.786878753688e-1 5.085612539544e-1 4.841914170753e-2 3.427643142259e-2 2.242733772245e-3 3.354528265698e-2 4.693114142297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992446546131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750546552333e-1 5.202845817324e-1 4.470128527759e-1 7.516142019470e-1 4.335653089952e-1 5.033219788840e-1 1.787890817752e-1 5.175636595120e-1 4.766219823852e-2 3.312106941748e-2 2.391527005192e-3 3.452804086014e-2 4.753738975477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996931116972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761754650818e-1 5.187449690123e-1 4.465007312822e-1 7.607116261559e-1 4.397352716838e-1 5.040814405485e-1 1.753861482934e-1 5.106803216389e-1 4.721822762662e-2 3.307851101431e-2 1.809894745356e-3 3.521954499235e-2 4.758896489643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998636248410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790962087138e-1 5.179084846291e-1 4.450112126220e-1 7.619769412918e-1 4.434207357717e-1 5.062824115876e-1 1.729362554057e-1 5.084637232051e-1 4.696465984227e-2 3.282353365249e-2 1.741882525246e-3 3.431963200386e-2 4.769056715964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020235866766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955083699852e-1 5.083788162485e-1 4.662910245270e-1 7.626759041001e-1 4.485248082689e-1 5.033725187852e-1 1.795470539635e-1 4.911288359494e-1 5.017949672115e-2 3.494091718236e-2 4.883911022431e-3 2.878638801773e-2 4.601782199444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993580313187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742469047716e-1 5.199182875975e-1 4.371076531916e-1 7.526535963026e-1 4.510859614355e-1 5.113522289465e-1 1.818919254152e-1 5.000995289796e-1 4.735028932866e-2 3.545889990131e-2 2.974994096329e-3 3.202194610259e-2 4.741809711847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016910378788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980899508177e-1 5.065131071585e-1 4.556261915280e-1 7.463368763496e-1 4.797965697097e-1 5.057722560236e-1 1.938738258595e-1 4.695109648250e-1 4.744814422040e-2 3.224821345677e-2 7.732422606223e-3 2.806323497325e-2 4.589862125929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999639898719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034940615292e-1 5.781449782497e-1 3.986220936093e-1 6.015426283521e-1 3.965652913697e-1 5.063779867513e-1 2.939724884496e-1 5.387987286765e-1 5.859884563548e-2 6.164301949712e-2 5.652692713261e-2 5.625973794608e-2 4.909311152058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019949211213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891030497509e-1 5.144770554400e-1 4.734364435314e-1 7.531227337924e-1 4.696721614402e-1 4.922425122089e-1 1.872392234532e-1 4.782789724066e-1 4.810738007083e-2 3.336174923015e-2 7.501199045811e-3 2.683841790054e-2 4.656831294225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978497944071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884448855719e-1 5.910330169384e-1 4.167251689744e-1 5.532824670939e-1 3.867017499263e-1 5.069000305608e-1 2.973210273886e-1 5.576834580682e-1 5.157611770699e-2 4.743280498803e-2 6.975223320549e-2 6.518001383586e-2 4.646496981161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990679359798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992823377822e-1 5.813586622694e-1 3.900284014069e-1 6.041026909570e-1 3.933747757369e-1 5.143439698261e-1 2.887739369843e-1 5.409066777840e-1 5.925341762212e-2 6.301986824508e-2 5.300968056635e-2 5.377584470880e-2 4.944909590889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016413706015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988702597986e-1 5.055972341950e-1 4.547585825090e-1 7.508553936347e-1 4.818152600581e-1 5.063394481699e-1 1.916251761845e-1 4.655873009538e-1 4.747711491817e-2 3.314194282599e-2 7.630116631883e-3 2.728823175250e-2 4.542764438244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993959305462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842564067475e-1 5.160802456099e-1 4.526981364035e-1 7.618498797015e-1 4.432096006311e-1 4.981519011141e-1 1.712674343630e-1 5.060079971222e-1 4.726112961573e-2 3.151635944458e-2 2.298449208353e-3 3.225610978235e-2 4.710565571809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991197040151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786721129660e-1 5.185184494275e-1 4.399665305701e-1 7.506363593374e-1 4.499345819098e-1 5.053207189631e-1 1.813396193537e-1 5.031196990121e-1 4.595267227850e-2 3.266047380296e-2 3.001850557485e-3 3.335167426431e-2 4.872229770822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995582119155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797617501021e-1 5.185824125177e-1 4.407856336424e-1 7.486743330284e-1 4.552289092975e-1 5.051008255323e-1 1.811690295739e-1 5.020013917999e-1 4.572541024818e-2 3.312272511691e-2 3.760246697684e-3 3.316087300083e-2 4.850857859759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994567664056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766825734337e-1 5.190921970678e-1 4.492704818323e-1 7.541985209165e-1 4.365603935876e-1 5.072757429010e-1 1.777231176772e-1 5.087207545443e-1 4.814522223984e-2 3.336925437859e-2 2.667347628070e-3 3.383792060927e-2 4.702413723959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995159702082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818528049292e-1 5.166927871298e-1 4.467458360946e-1 7.612675913378e-1 4.489126453435e-1 5.007646294671e-1 1.724824659801e-1 5.049175972248e-1 4.662768482182e-2 3.264297792451e-2 2.106520865645e-3 3.239240180994e-2 4.775375915269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995570839908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815760170893e-1 5.173017559458e-1 4.460567321572e-1 7.593178420658e-1 4.482969695511e-1 5.057515006675e-1 1.729121995013e-1 5.034480411957e-1 4.729597605515e-2 3.211214458011e-2 1.914656978234e-3 3.235323927530e-2 4.723376484541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995086212558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799924586260e-1 5.171634259362e-1 4.502034146446e-1 7.544155748240e-1 4.466502443213e-1 5.012447346913e-1 1.802665635534e-1 5.019236783425e-1 4.753709717608e-2 3.214907389711e-2 3.304991796028e-3 3.367319840779e-2 4.656175634122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017979865110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012625512204e-1 5.055729811068e-1 4.792518649155e-1 7.510442200119e-1 4.477625170340e-1 4.663188930943e-1 1.885596051757e-1 5.158363256278e-1 4.553647313743e-2 2.498690010625e-2 6.620551586217e-3 3.669875853631e-2 4.852822355773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997047993058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775477437644e-1 5.191802020351e-1 4.430157421151e-1 7.561178762546e-1 4.487084874036e-1 5.070054136517e-1 1.777146278359e-1 5.030817750823e-1 4.801314554768e-2 3.353813133738e-2 2.533170711743e-3 3.376639212193e-2 4.682528519636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994367415377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812447001672e-1 5.170353556034e-1 4.502244863739e-1 7.563450713393e-1 4.421100382448e-1 5.014811110241e-1 1.771689736601e-1 5.047812857016e-1 4.784892670604e-2 3.342796755220e-2 2.929636556404e-3 3.311121396881e-2 4.665864847942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020100463641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005941408724e-1 5.061737437134e-1 4.538670334534e-1 7.584305673951e-1 4.783778443238e-1 4.984981595101e-1 1.849262741385e-1 4.777463744997e-1 4.705956502559e-2 3.241664201641e-2 6.152860092911e-3 2.884627724004e-2 4.701098135996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994153860748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944065925177e-1 5.853395368582e-1 3.876300454410e-1 5.913137667702e-1 4.032116056205e-1 5.417676875719e-1 2.921147969448e-1 5.134744434080e-1 5.024169833452e-2 6.288182073761e-2 5.768910419145e-2 5.820180469201e-2 5.588095766052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997091223347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750064655568e-1 5.207154820329e-1 4.547657373192e-1 7.609816094875e-1 4.440180711968e-1 4.929637776579e-1 1.777773899075e-1 5.047480892887e-1 4.727646918569e-2 3.380728268157e-2 2.394207066420e-3 3.527782743490e-2 4.735881453130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007517494635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877760992787e-1 5.137957711743e-1 4.704673438242e-1 7.520043045386e-1 4.433885885146e-1 4.713765739321e-1 1.866519668928e-1 5.202723561542e-1 4.577654515982e-2 2.521486208513e-2 6.446109033859e-3 3.544904486867e-2 4.889792917831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973099017739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929702157873e-1 5.882993400037e-1 3.986929820827e-1 5.712555422464e-1 3.853510675363e-1 5.452840477918e-1 2.843267349808e-1 5.295237166708e-1 4.978337330392e-2 5.605155122449e-2 6.452038888040e-2 5.607700081571e-2 5.096305641463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037484373122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164048632224e-1 4.972625055152e-1 4.758173377152e-1 7.711920848729e-1 4.706534567688e-1 4.680087627934e-1 1.821270133679e-1 4.956660731558e-1 4.637305398644e-2 2.659980769136e-2 9.528605671188e-3 2.967033938381e-2 4.818046897747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022807097267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936047233912e-1 5.102878448305e-1 4.509493703602e-1 7.681231166385e-1 4.735608692459e-1 4.989645583189e-1 1.768720162056e-1 4.847170830842e-1 4.702235330374e-2 3.680478609751e-2 5.492501075536e-3 2.849438999561e-2 4.791348471973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006014672403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818092484564e-1 5.145038352373e-1 4.463129453930e-1 7.734368285867e-1 4.543324547189e-1 4.988568607428e-1 1.732882213687e-1 4.977530487427e-1 4.638917011995e-2 3.418348898455e-2 1.913848912859e-3 3.556447006279e-2 4.767025107615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999589944758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782894034319e-1 5.171659876176e-1 4.479269318340e-1 7.520661427474e-1 4.502851643990e-1 4.976476098746e-1 1.837729210160e-1 5.042008371809e-1 4.671218052347e-2 3.476353912498e-2 3.041468582976e-3 3.610888459518e-2 4.760887382950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993461368628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757113618160e-1 5.204389545259e-1 4.450357894886e-1 7.502450451906e-1 4.416339534086e-1 5.103253701729e-1 1.799871985003e-1 5.037569178838e-1 4.898973854000e-2 3.377040554100e-2 2.395446999814e-3 3.479560369378e-2 4.637558286699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982380888125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903040841666e-1 5.869113673190e-1 3.862913255205e-1 5.881335104403e-1 3.897145001325e-1 5.489792427176e-1 2.882621519950e-1 5.222578116107e-1 5.068744520740e-2 6.028315152461e-2 6.027095084788e-2 5.655814786134e-2 5.372719878181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982474579100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914017058346e-1 5.868973540612e-1 3.867880467890e-1 5.811072100764e-1 3.944286133439e-1 5.476497889587e-1 2.903252801137e-1 5.225095920906e-1 5.000604761045e-2 6.019232470619e-2 6.318868279296e-2 5.515506842458e-2 5.282486429753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011374369152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914233428730e-1 5.114597599082e-1 4.631831529271e-1 7.595055841306e-1 4.411816669653e-1 4.779696341319e-1 1.819353987349e-1 5.231685995186e-1 4.655437302552e-2 2.598964675874e-2 4.936666470968e-3 3.516413475659e-2 4.890240895063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997214947522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766654571972e-1 5.188464069849e-1 4.470260896404e-1 7.543279770706e-1 4.450407123192e-1 5.059788359328e-1 1.786068817415e-1 5.062330686544e-1 4.788877545126e-2 3.325335569918e-2 2.379550357206e-3 3.413114923869e-2 4.683668723416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997640049449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791494433630e-1 5.183331923444e-1 4.421799221727e-1 7.588707102860e-1 4.446263798054e-1 5.076985496744e-1 1.753267640763e-1 5.077788534422e-1 4.717677570751e-2 3.315329017149e-2 1.862275675791e-3 3.348703401493e-2 4.799685871473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013102644335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912210256353e-1 5.103963404943e-1 4.401788791399e-1 7.576579719133e-1 4.714013137991e-1 5.144049652770e-1 1.835169531093e-1 4.828688060406e-1 4.801582583961e-2 3.362938098145e-2 5.119023535837e-3 2.765104734403e-2 4.704111122559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995177842780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766893761820e-1 5.197554295541e-1 4.481120353262e-1 7.539518399841e-1 4.408333635093e-1 5.093967505341e-1 1.766375769881e-1 5.050586527094e-1 4.853501796050e-2 3.387090793813e-2 2.391242732313e-3 3.337768610432e-2 4.656796325728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993665963242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819798533791e-1 5.175124555519e-1 4.413337761923e-1 7.536437173168e-1 4.510735071777e-1 5.032001701105e-1 1.771998203987e-1 5.043132663140e-1 4.562749943247e-2 3.299087036208e-2 3.102883320016e-3 3.280728277782e-2 4.888086090877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976854809880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918119743515e-1 5.858237228131e-1 4.217175397118e-1 5.600935957295e-1 3.908129424704e-1 4.970342074934e-1 2.952301494183e-1 5.573334097664e-1 5.160099857893e-2 4.701297444614e-2 6.837005008545e-2 6.295296510093e-2 4.706027991373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016542541253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937393370252e-1 5.102817734798e-1 4.600800783371e-1 7.504667395579e-1 4.642727499565e-1 5.026052361983e-1 1.886099709842e-1 4.845285581992e-1 4.753399024673e-2 3.230559709573e-2 7.055516159062e-3 2.836889891817e-2 4.669409509509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998009779128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758029205343e-1 5.197312560334e-1 4.436088606421e-1 7.593681948927e-1 4.436241749999e-1 5.071413025243e-1 1.753940960218e-1 5.090164585653e-1 4.755308724731e-2 3.470301790000e-2 1.697183113412e-3 3.272673326498e-2 4.764249338837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002050502031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785051729100e-1 5.169606303403e-1 4.470937336971e-1 7.636799666175e-1 4.420477940120e-1 5.062525011994e-1 1.771681480542e-1 5.052383116508e-1 4.824229081361e-2 3.549282259879e-2 2.071446521396e-3 3.291471390583e-2 4.638296970963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996340210124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765981989411e-1 5.187066120496e-1 4.382675364937e-1 7.545733102502e-1 4.494797880116e-1 5.120858910180e-1 1.794720189728e-1 5.010645842017e-1 4.753230219547e-2 3.593309507230e-2 2.695481923106e-3 3.275862708250e-2 4.717276391225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018986907890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951680451209e-1 5.070567900800e-1 4.635537795211e-1 7.669589734504e-1 4.498043780868e-1 5.029288591209e-1 1.809212291716e-1 4.889515045816e-1 4.946297098638e-2 3.337244717711e-2 5.776852795370e-3 2.945118938165e-2 4.557988841600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002241129817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822195124552e-1 5.164093440836e-1 4.511128464557e-1 7.616299346709e-1 4.422585002755e-1 5.070155284651e-1 1.733280003827e-1 5.021306805019e-1 4.922854659255e-2 3.655011337598e-2 2.005357806232e-3 3.288422841417e-2 4.546853633709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999707013070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757785369605e-1 5.195609299119e-1 4.462376246325e-1 7.607293996823e-1 4.496741094263e-1 5.030889838844e-1 1.737169109333e-1 5.056733363431e-1 4.711184509903e-2 3.595147827506e-2 1.831142546757e-3 3.262663807112e-2 4.772607730363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014004627549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923723657263e-1 5.101166301700e-1 4.418276992177e-1 7.511220076887e-1 4.740339203537e-1 5.121878380575e-1 1.876239597421e-1 4.821736698422e-1 4.769835418764e-2 3.383330473888e-2 6.160089622594e-3 2.767151670950e-2 4.718327149179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998889753294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798587150288e-1 5.175085275188e-1 4.407774924981e-1 7.600858103730e-1 4.459625661481e-1 5.072123264776e-1 1.751682726031e-1 5.080183725723e-1 4.675297499705e-2 3.350139512589e-2 1.901077716206e-3 3.381035460136e-2 4.833186763416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996221581835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807310586338e-1 5.170590876503e-1 4.415993961540e-1 7.615070139746e-1 4.452474551845e-1 5.059822042114e-1 1.727236462287e-1 5.082093721352e-1 4.703796908088e-2 3.340486096674e-2 1.726288678928e-3 3.324550897544e-2 4.774771996021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998786511232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794482399584e-1 5.175539068177e-1 4.430351921647e-1 7.589077102373e-1 4.435739161912e-1 5.076676398886e-1 1.768409801339e-1 5.078379978183e-1 4.784849896508e-2 3.277338909304e-2 2.047201710568e-3 3.416819526297e-2 4.708364299020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991017618212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900297143903e-1 5.858743719080e-1 4.021674383320e-1 5.881893342014e-1 3.891753132310e-1 5.365479637144e-1 2.948555071675e-1 5.204748082324e-1 5.092662534800e-2 5.971219936457e-2 6.003737702275e-2 5.927904495341e-2 5.374792034572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974397991081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886535433159e-1 5.874921113731e-1 3.840663350605e-1 5.764401663932e-1 3.996611890164e-1 5.505756524292e-1 2.896247944908e-1 5.208207269685e-1 4.855591702634e-2 6.044429653437e-2 6.369413438382e-2 5.174086033093e-2 5.262826375795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016838995412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943564619053e-1 5.083067797347e-1 4.640449250111e-1 7.643221729335e-1 4.479813742762e-1 4.792369217317e-1 1.806716917256e-1 5.166843132170e-1 4.654655909856e-2 2.655947146901e-2 4.847502102719e-3 3.433751344020e-2 4.894330876615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995034990827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755956233240e-1 5.196208695278e-1 4.498168633422e-1 7.532365596075e-1 4.380862145827e-1 5.022659904082e-1 1.784213356550e-1 5.110418766816e-1 4.780725597890e-2 3.519903183215e-2 2.197804110835e-3 3.465573678841e-2 4.708982898737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023053055660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994823474348e-1 5.067347463097e-1 4.630192133999e-1 7.670309291045e-1 4.540463988144e-1 4.803893059198e-1 1.750815331615e-1 5.132426859877e-1 4.626265611989e-2 2.695628015152e-2 3.367447694831e-3 3.719328218110e-2 5.024622937999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016179743561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979423492791e-1 5.078721561631e-1 4.430181104075e-1 7.605456007744e-1 4.674009426324e-1 5.118444825398e-1 1.789221145488e-1 4.860851080043e-1 4.871501862522e-2 3.360972644171e-2 4.077678213026e-3 2.906469337558e-2 4.708176255600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997939035956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785200990815e-1 5.179033083907e-1 4.511721566771e-1 7.610588139144e-1 4.397110958446e-1 5.047652707871e-1 1.766710758196e-1 5.042552088205e-1 4.847190654883e-2 3.402215401407e-2 2.396838671510e-3 3.295833193900e-2 4.603277544664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998936910810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789413787562e-1 5.177650202302e-1 4.430704134506e-1 7.636297922189e-1 4.476864065276e-1 5.046098743050e-1 1.723476087997e-1 5.071324091460e-1 4.690503739366e-2 3.444582758307e-2 1.840393433965e-3 3.261393881519e-2 4.794881014953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984665378338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862104843362e-1 5.866980308722e-1 4.049232742504e-1 5.818373332860e-1 3.875440291504e-1 5.329746844987e-1 2.998968522955e-1 5.202231916235e-1 5.111179419727e-2 5.992204932979e-2 6.037525500323e-2 5.933041432074e-2 5.361798517368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013919773779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969115870526e-1 5.080242728606e-1 4.522472179355e-1 7.531839645586e-1 4.664587392988e-1 5.021016691683e-1 1.842483268310e-1 4.879070685192e-1 4.753808712197e-2 3.283818776357e-2 5.376800303397e-3 2.956028988993e-2 4.752356247605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991575084485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761669216388e-1 5.201501283852e-1 4.438577734333e-1 7.523029092906e-1 4.424246799468e-1 5.073503375533e-1 1.789612999928e-1 5.070253579461e-1 4.794037442235e-2 3.303407661166e-2 2.680187554953e-3 3.281420475915e-2 4.686683295018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992597473259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770957683427e-1 5.187469226596e-1 4.511282834237e-1 7.526748560555e-1 4.361060051214e-1 5.010631008553e-1 1.807959438013e-1 5.119780349008e-1 4.786651407540e-2 3.218857621281e-2 2.913644065846e-3 3.341208149523e-2 4.662774224907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016850812512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960742155424e-1 5.084424239549e-1 4.431160619306e-1 7.529658511691e-1 4.768943994904e-1 5.099799696605e-1 1.872410184740e-1 4.805113133898e-1 4.738685397860e-2 3.351748703065e-2 6.543055592010e-3 2.706183444828e-2 4.711632785029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976448927591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853876287442e-1 5.886560623666e-1 3.830380561299e-1 5.699978009684e-1 4.042974705206e-1 5.496668306268e-1 2.971426316017e-1 5.181577685561e-1 4.877846385973e-2 6.116994691386e-2 6.569383787384e-2 5.248914879064e-2 5.197328063912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015735566206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934823358337e-1 5.096305413794e-1 4.682712108623e-1 7.584853470117e-1 4.453270342970e-1 4.778938981348e-1 1.815115645116e-1 5.190240218980e-1 4.647516109947e-2 2.617208086484e-2 5.227976708743e-3 3.551654776403e-2 4.871784584056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997165885976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774559425323e-1 5.192367369813e-1 4.424899886783e-1 7.555282961818e-1 4.413028600405e-1 5.087982932195e-1 1.787676491082e-1 5.070142667360e-1 4.832562322475e-2 3.369165829790e-2 2.376622880851e-3 3.501288101451e-2 4.716506707962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994538609719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795398893445e-1 5.181482549703e-1 4.441579753164e-1 7.601279676014e-1 4.459322765379e-1 5.080083981009e-1 1.722281842375e-1 5.050721636121e-1 4.756183353928e-2 3.227170857573e-2 1.893730795946e-3 3.243267895609e-2 4.716354813091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998038527407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817817757428e-1 5.165665269862e-1 4.454504823966e-1 7.585357288825e-1 4.449286023356e-1 5.034071408812e-1 1.769484844705e-1 5.068372422353e-1 4.685357369701e-2 3.286706512421e-2 2.475676032186e-3 3.351669045707e-2 4.786953816558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999819687238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794748604093e-1 5.171208056720e-1 4.531406468256e-1 7.562492390917e-1 4.403339871998e-1 4.980182591158e-1 1.787698646291e-1 5.108090151346e-1 4.738248560382e-2 3.296207320129e-2 2.938060291495e-3 3.524486134214e-2 4.737552872116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018004818062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957503593537e-1 5.078856291963e-1 4.750872212380e-1 7.549680302288e-1 4.469086312885e-1 4.703149498674e-1 1.854568399186e-1 5.195730152326e-1 4.574878460946e-2 2.572960849039e-2 5.905483812134e-3 3.602451811711e-2 4.865174670944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994697566056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789396339278e-1 5.187756460054e-1 4.392130596324e-1 7.506800971269e-1 4.488036685693e-1 5.057410867778e-1 1.789844404234e-1 5.081521171934e-1 4.628548790188e-2 3.312495546182e-2 2.798266706684e-3 3.416834371831e-2 4.903076261095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995343602190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791982110645e-1 5.182153546580e-1 4.471627548520e-1 7.600051647503e-1 4.435028746856e-1 5.067268238309e-1 1.719218691751e-1 5.066402599635e-1 4.786129798825e-2 3.237982809055e-2 1.894073719789e-3 3.289132405783e-2 4.694376535380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998620036486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788503346255e-1 5.172418658443e-1 4.491400172597e-1 7.571086041625e-1 4.448723812615e-1 5.042569644531e-1 1.783234956502e-1 5.046936274886e-1 4.788495775426e-2 3.251701504621e-2 2.641140923283e-3 3.452322541238e-2 4.656640660500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997373272814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812387656713e-1 5.170486001372e-1 4.416105461406e-1 7.617092228855e-1 4.448876297361e-1 5.069508475272e-1 1.731270773425e-1 5.082433314390e-1 4.736895245829e-2 3.250940334810e-2 2.168250912892e-3 3.301399178228e-2 4.749665343300e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993419498540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207471837389e0 4.050156855010e-1 1.167586308627e0 1.138808405033e0 1.874011477329e0 1.458455045897e-1 7.570457830799e-2 -6.883342619566e-2 5.119857991559e-3 1.693715380499e-2 1.261615888092e-2 9.611308533827e-3 3.524648747949e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987566525052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203702603582e0 4.067201338848e-1 1.694980188899e0 1.130597638506e0 1.348563852076e0 -1.314173185628e-2 7.514259984676e-2 9.348099421475e-2 3.911992292609e-3 1.132214582378e-2 1.273163383874e-2 1.492213518999e-2 4.632338753272e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983148580730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201251652438e0 4.087628255844e-1 1.694948768535e0 1.126443003213e0 1.347761954765e0 -1.192143108785e-2 7.507621983074e-2 9.345879713312e-2 3.805702306709e-3 1.141837374049e-2 1.271955118600e-2 1.498667171131e-2 4.436491372865e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001229344571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221197694070e0 3.972382720656e-1 1.180933018726e0 1.141597563471e0 1.872328794638e0 1.355463664528e-1 7.532038130876e-2 -7.028391747676e-2 5.232141260470e-3 1.689137932801e-2 1.213352082686e-2 9.597922549519e-3 3.496207350422e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995853584819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227307574843e0 3.940119230303e-1 1.691782722873e0 1.137328711677e0 1.351336495721e0 -1.406048585511e-2 7.441510405032e-2 8.674669843598e-2 4.003257837031e-3 1.105874844456e-2 1.253529448451e-2 1.461629825411e-2 4.771241023728e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989676615242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209767753570e0 4.030668897504e-1 1.699792148771e0 1.125400456442e0 1.346263408025e0 -1.314966516406e-2 7.606336614964e-2 9.468494648658e-2 4.151122948836e-3 1.116870826319e-2 1.285237031051e-2 1.482350092426e-2 4.791608765139e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993790051111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226103136319e0 3.954790407229e-1 1.170660730990e0 1.137298333184e0 1.868746491326e0 1.401676551318e-1 7.529140666879e-2 -6.698160621927e-2 4.924482209680e-3 1.671073318300e-2 1.256268877871e-2 9.185577900681e-3 3.641380917114e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994156918064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221464976707e0 3.991946934241e-1 1.656357827598e0 1.124964617137e0 1.397798821241e0 -4.761416536170e-3 7.630196229611e-2 7.496102589264e-2 3.751793905436e-3 1.149258296695e-2 1.229674167199e-2 1.548352189758e-2 4.849769861850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951616362082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161318699612e0 4.306551813660e-1 1.125763019204e0 1.112386122902e0 1.837409207820e0 1.888561536835e-1 8.733874620767e-2 -4.389480801387e-2 5.424100945472e-3 1.741217495903e-2 1.514964211734e-2 9.542982380343e-3 4.255138899232e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988492415424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212422639068e0 4.035719351622e-1 1.665959030034e0 1.121068196839e0 1.381348898376e0 -5.331597966007e-3 7.892790246046e-2 8.225986520030e-2 3.888302566542e-3 1.151495605899e-2 1.240532849471e-2 1.563729719151e-2 4.819661938034e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980088082300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202840851100e0 4.089385574794e-1 1.679912891439e0 1.116622336058e0 1.366981173463e0 -6.788367744949e-3 7.691696066373e-2 8.704041871356e-2 3.731955593414e-3 1.146815322986e-2 1.268808150688e-2 1.524481451381e-2 4.490256284539e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977896588034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192329895905e0 4.132444731690e-1 1.699061764187e0 1.115883573201e0 1.336454755271e0 -9.613978740227e-3 7.911931508776e-2 1.028791145830e-1 4.117352671149e-3 1.135502652618e-2 1.318150769992e-2 1.508461506660e-2 4.799173405511e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974530069666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196356921408e0 4.121994103592e-1 1.687544913225e0 1.111231055109e0 1.344689662867e0 -7.845465571618e-3 7.975941067205e-2 1.020223733966e-1 4.150913578608e-3 1.141487023278e-2 1.310952455329e-2 1.509390339511e-2 4.802576441001e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973232003090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190030195868e0 4.151119552510e-1 1.682807934266e0 1.106745285786e0 1.352381126503e0 -4.197151719903e-3 7.997044689620e-2 1.016638447491e-1 4.016351036603e-3 1.143311715970e-2 1.338557371896e-2 1.506618025695e-2 4.817143318808e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002322013614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236439046850e0 3.894465035702e-1 1.694073137990e0 1.138543082410e0 1.361772293044e0 -1.626050900840e-2 7.193817398141e-2 8.002720062389e-2 3.829077734645e-3 1.101538428926e-2 1.232564878402e-2 1.451385330714e-2 4.659120038015e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985023433774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210428975116e0 4.031596003802e-1 1.164748911969e0 1.129536514147e0 1.857641032289e0 1.535836042300e-1 7.756692562905e-2 -6.002283032677e-2 5.240173699496e-3 1.666625631555e-2 1.330591594412e-2 9.215400282990e-3 3.952954097114e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983345041689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206963505891e0 4.053091150447e-1 1.171808975707e0 1.125503729151e0 1.856333720959e0 1.526353059484e-1 7.801841022008e-2 -6.149277104286e-2 5.217335378669e-3 1.663798936992e-2 1.321691955551e-2 9.343373742242e-3 3.849431764416e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967578730119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180815641803e0 4.200200079684e-1 1.679295788877e0 1.116567707821e0 1.335978876282e0 -1.373584588238e-3 8.138321402812e-2 1.058668611568e-1 4.156609518988e-3 1.159123569121e-2 1.330922604198e-2 1.520135532644e-2 4.765790192874e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.120714453596e-2" y3="-2.326481719600e-2" z3="5.961713670091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191694766805e0" y3="6.899619773984e-1" z3="-4.254036502609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167580600895e0" y3="2.131799893087e0" z3="-2.554362632037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.091841949480e-2" y3="2.891503889441e0" z3="6.764444420466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508772154378e0" y3="-1.233146316702e-2" z3="1.208799061321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267437255591e0" y3="6.811493108420e-1" z3="-1.783200391877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275730716487e0" y3="2.188765352886e0" z3="-1.113968654490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509538128179e0" y3="2.870062826096e0" z3="2.147961181649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938912569266e0" y3="8.276449724694e-3" z3="1.248131382449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701901750751e0" y3="7.172448780044e-1" z3="9.802419633829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680499719608e0" y3="2.140277883480e0" z3="1.081651010098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901203822212e0" y3="2.884480343227e0" z3="-1.081560361456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365051664305e0" y3="-2.455378823087e-2" z3="2.328941740882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170319252652e0" y3="6.810498649005e-1" z3="1.090503211177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195664037649e0" y3="2.131598753862e0" z3="-2.245357839399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388740673423e0" y3="2.867151974112e0" z3="1.230123730545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875576130567e0" y3="-2.067769031713e-2" z3="1.123221661908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627755715654e0" y3="6.775858308219e-1" z3="-1.869233738691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635908961563e0" y3="2.174829408676e0" z3="-6.492722651815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863609070524e0" y3="2.848766055982e0" z3="3.041817946647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230038243295e1" y3="-9.840092663757e-3" z3="2.446916485123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106117103820e1" y3="6.934734476290e-1" z3="2.185159225726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106183199852e1" y3="2.135202532158e0" z3="2.859277271171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226839587514e1" y3="2.857187881556e0" z3="2.717299019170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472335456267e1" y3="1.050107897547e-2" z3="1.249022661119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351903358632e1" y3="6.861930752551e-1" z3="1.399345611427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348256403184e1" y3="2.133377502002e0" z3="-7.728718785607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475761002384e1" y3="2.891655917639e0" z3="-8.719927006368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724664765839e1" y3="-1.358795891821e-2" z3="-2.469213987816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595327588234e1" y3="7.450641327627e-1" z3="-2.836830239959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599863122148e1" y3="2.163754455712e0" z3="2.954788692444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719166159090e1" y3="2.831425111038e0" z3="1.388297962598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969594929408e1" y3="1.755293152050e-2" z3="8.958952933700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846566009375e1" y3="7.375198604416e-1" z3="1.826239548327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842367085510e1" y3="2.108997124527e0" z3="6.629339554040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964351410389e1" y3="2.863007114230e0" z3="-1.458610775260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465048581476e-2" y3="4.254602983078e0" z3="2.568158088524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234132366132e0" y3="4.967842149448e0" z3="2.625643298761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227982043264e0" y3="6.395367215337e0" z3="3.102398588297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.033790547017e-4" y3="7.099072139855e0" z3="3.452503925491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493959976438e0" y3="4.281599138751e0" z3="3.605291250163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254504702352e0" y3="4.989784653155e0" z3="3.697480575988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243576766455e0" y3="6.384846015046e0" z3="3.928931885762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477975187962e0" y3="7.117377209511e0" z3="3.261391487163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934814202513e0" y3="4.292769198651e0" z3="2.484927808435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716798914992e0" y3="4.990023986732e0" z3="3.838232023249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733142083533e0" y3="6.411106321283e0" z3="3.115772399911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933005413300e0" y3="7.079850066065e0" z3="8.382040547884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382034419703e0" y3="4.243121487290e0" z3="2.694398821478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150454960233e0" y3="4.970534266572e0" z3="2.657394495340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169674853806e0" y3="6.391212639538e0" z3="1.727920717294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392578397108e0" y3="7.063646716545e0" z3="6.828928001052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843790700375e0" y3="4.254957403708e0" z3="4.139967388270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614401871330e0" y3="4.958936140757e0" z3="3.589827557672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612039038819e0" y3="6.364748512142e0" z3="2.442411666487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847239217608e0" y3="7.058743381363e0" z3="1.751425937683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228883836514e1" y3="4.254102095009e0" z3="3.655517007018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106889615437e1" y3="4.967106715582e0" z3="4.444196241221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105243517250e1" y3="6.386516622272e0" z3="3.501455923615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229390319894e1" y3="7.113287218153e0" z3="3.167804693259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474862094718e1" y3="4.303034772421e0" z3="2.457286168481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352943430053e1" y3="4.985117620090e0" z3="3.572944307960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352791153163e1" y3="6.395334314325e0" z3="4.095220617004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475652557949e1" y3="7.101034040541e0" z3="3.561368600859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721521196254e1" y3="4.268784748027e0" z3="1.837075630163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597619945755e1" y3="4.989137524478e0" z3="2.542621653423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596462866941e1" y3="6.389193631423e0" z3="2.812400846041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716352026376e1" y3="7.119051502888e0" z3="-7.829478879077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966927533380e1" y3="4.277177559453e0" z3="1.777255020453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842926788310e1" y3="4.944830077965e0" z3="1.709086570023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846039333162e1" y3="6.372116316292e0" z3="-1.065917502322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968641785023e1" y3="7.107225937865e0" z3="1.587795365420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.744933927687e-2" y3="8.494037477385e0" z3="2.106307978399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228045522200e0" y3="9.216811069328e0" z3="1.959541829688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228760583117e0" y3="1.065053996591e1" z3="1.931852877508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217133673236e-2" y3="1.137171812281e1" z3="1.021378037432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457270658346e0" y3="8.485111542437e0" z3="1.702477265760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217987666118e0" y3="9.183058905258e0" z3="-6.979474726341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245267655610e0" y3="1.066604534037e1" z3="-1.496358300796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505458473838e0" y3="1.136233639510e1" z3="1.530169819955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912666494015e0" y3="8.480684693863e0" z3="-3.279062652535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652748519745e0" y3="9.230065206233e0" z3="-1.982579963376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704627560487e0" y3="1.066350885545e1" z3="1.091143903189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931705072260e0" y3="1.134338262987e1" z3="2.747502158163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423416964001e0" y3="8.497168995588e0" z3="-2.182618272827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168297991061e0" y3="9.261972892401e0" z3="-3.272358815351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168449981274e0" y3="1.065963979691e1" z3="1.274174479190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379189799349e0" y3="1.133067526495e1" z3="2.894958622532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839021551635e0" y3="8.474712776302e0" z3="-1.869213736803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634474785532e0" y3="9.241406163836e0" z3="6.222440251609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628040338522e0" y3="1.060899701595e1" z3="1.972328349690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866507350208e0" y3="1.133081055478e1" z3="2.324159244244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231742163026e1" y3="8.465956262633e0" z3="4.736433175976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111737413916e1" y3="9.226891360366e0" z3="-2.691795068751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109051307604e1" y3="1.066318366904e1" z3="4.725088498963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228888199746e1" y3="1.136210936524e1" z3="1.545487366137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478751737540e1" y3="8.499809713318e0" z3="1.182935904362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355276969635e1" y3="9.145153169496e0" z3="-2.146285135985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353024703055e1" y3="1.070383229747e1" z3="-2.068551709638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476988209474e1" y3="1.137920884662e1" z3="6.269624899457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720746377051e1" y3="8.552094427259e0" z3="1.484663592285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597985881394e1" y3="9.234296878667e0" z3="1.102589749110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598121121569e1" y3="1.066192548218e1" z3="6.406984633047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722340157001e1" y3="1.132592325660e1" z3="1.518091811669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966141269726e1" y3="8.509414052910e0" z3="1.843156273217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842538179918e1" y3="9.222470875301e0" z3="2.025413679629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843144277969e1" y3="1.064484081077e1" z3="2.557300934105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967323117743e1" y3="1.135378325278e1" z3="2.668330718860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.761304153096e-4" y3="1.274989483012e1" z3="9.338412344071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202659619637e0" y3="1.348733593862e1" z3="1.936751475018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217126344861e0" y3="1.488764370281e1" z3="5.155778565325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.642242716256e-3" y3="1.560413056473e1" z3="-3.550377073746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500690067887e0" y3="1.275429131697e1" z3="2.512412450896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270310362604e0" y3="1.342958318731e1" z3="-1.474643701103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286154613007e0" y3="1.488779396671e1" z3="-3.246711196976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497910011517e0" y3="1.561364044770e1" z3="5.383665517612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929811744194e0" y3="1.275818311442e1" z3="4.308991328141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701004821799e0" y3="1.346706906737e1" z3="3.546696793818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690648074681e0" y3="1.490098171590e1" z3="2.605214606900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920888015130e0" y3="1.560007373150e1" z3="2.667429244298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389404622468e0" y3="1.275414497689e1" z3="4.142728012264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164465169411e0" y3="1.346857797048e1" z3="4.367837638404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160834304949e0" y3="1.488256880455e1" z3="3.155580269194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382555304770e0" y3="1.555724283357e1" z3="1.494054674601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857885629818e0" y3="1.274350969903e1" z3="3.093778476101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611481651638e0" y3="1.346363147561e1" z3="3.329291363118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592702190585e0" y3="1.486273407609e1" z3="1.806758308872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820783006647e0" y3="1.558609077203e1" z3="-1.711466374628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230055616009e1" y3="1.275835374755e1" z3="3.656067927337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107275760373e1" y3="1.343895201720e1" z3="2.970264182229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110372507169e1" y3="1.484517997408e1" z3="-6.715484729939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234413610183e1" y3="1.557819526620e1" z3="5.741352417366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473389025588e1" y3="1.277665807385e1" z3="2.239631807184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353677759371e1" y3="1.347803110660e1" z3="3.376567893642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353154279270e1" y3="1.491016187182e1" z3="2.339476374786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478200460587e1" y3="1.563173734879e1" z3="2.259283650980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725418358619e1" y3="1.276087238025e1" z3="-7.124764738204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596549123121e1" y3="1.350773810245e1" z3="-4.622704261794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600062064589e1" y3="1.493717799189e1" z3="2.195904086876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722222417728e1" y3="1.561411067627e1" z3="2.707146642004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968173536123e1" y3="1.277735353993e1" z3="2.836261333185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847815976259e1" y3="1.349567849966e1" z3="2.162143158930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846301557582e1" y3="1.489265727861e1" z3="2.516322853059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969335233616e1" y3="1.559896714897e1" z3="1.959486499061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.590955238426e-3" y3="1.708097219900e1" z3="-2.063565060866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227272140295e0" y3="1.775458519228e1" z3="1.714462410027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214561091348e0" y3="1.916278165003e1" z3="2.425067454607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841500368545e-2" y3="1.986011013105e1" z3="1.903303479054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473164861552e0" y3="1.701825961860e1" z3="1.343595411075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266317036625e0" y3="1.775830497281e1" z3="5.979518504065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258680250436e0" y3="1.913884794846e1" z3="1.898812264305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497033201708e0" y3="1.985314509812e1" z3="2.412538764548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900950805858e0" y3="1.699779094754e1" z3="1.731406159942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702192672397e0" y3="1.771902561291e1" z3="2.385572381020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710543359289e0" y3="1.914497593048e1" z3="2.409029979533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938566715598e0" y3="1.986263925002e1" z3="1.855501819620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400150485689e0" y3="1.697795866946e1" z3="-2.120149725303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116079594530e0" y3="1.772549538174e1" z3="-1.525597830515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152943128935e0" y3="1.916072629575e1" z3="8.377625043859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373617246736e0" y3="1.983959420828e1" z3="7.362985618114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848788766960e0" y3="1.704194151615e1" z3="2.614607498772e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634305009515e0" y3="1.773335554239e1" z3="3.620317949149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624654536680e0" y3="1.912895628866e1" z3="5.716764161070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856028010209e0" y3="1.983134430958e1" z3="1.331093422894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230448772528e1" y3="1.699407965856e1" z3="-2.860008281644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106258625651e1" y3="1.772507690331e1" z3="-2.897437957560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108193025477e1" y3="1.912621073792e1" z3="1.023774670871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231507766487e1" y3="1.984830465573e1" z3="1.458663742070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479714623043e1" y3="1.702778578600e1" z3="1.391180812146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358653859984e1" y3="1.774926247864e1" z3="-2.213649512423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354576364819e1" y3="1.918022849251e1" z3="4.095773737359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475955966639e1" y3="1.987256430264e1" z3="4.610532140264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723248470254e1" y3="1.703048216440e1" z3="3.136959681529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600595382484e1" y3="1.773803199718e1" z3="2.199874829252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600824622901e1" y3="1.915776735836e1" z3="8.331804820699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721978719507e1" y3="1.983165516863e1" z3="6.082393707479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969279399941e1" y3="1.703635904750e1" z3="2.385378989009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846101995387e1" y3="1.774251519575e1" z3="3.175607927969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844966198092e1" y3="1.915212261122e1" z3="2.296774769657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967295697853e1" y3="1.987297197621e1" z3="2.091277892394e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126636543666e-1" y3="1.643724180509e1" z3="-1.531154774068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.702909950586e0" y3="1.731416027968e1" z3="-1.438730703472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300825502225e1" y3="1.736331734369e1" z3="-1.510973243710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419599313696e0" y3="1.401771510583e1" z3="-1.487932655261e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046628815871e1" y3="1.511587877699e1" z3="-1.381839986145e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659249099476e1" y3="1.314951671956e1" z3="-1.315225789458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250338210992e0" y3="9.888464973367e0" z3="-1.377018994485e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902023476963e0" y3="8.940671745775e0" z3="-1.534234764293e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350810954708e1" y3="9.935230620705e0" z3="-1.423780469975e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146498123878e0" y3="8.800159059855e0" z3="-1.518478109452e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045276072091e1" y3="8.794325109750e0" z3="-1.487891633530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777250399541e1" y3="6.718787077106e0" z3="-1.339892149559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.858492459707e0" y3="2.577999495897e0" z3="-1.449269811123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506216661326e0" y3="2.587352847231e0" z3="-1.410161574780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406082315279e1" y3="2.556909725389e0" z3="-1.352003558573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301329394999e0" y3="1.474860237090e0" z3="-1.394127261130e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.672294157026e0" y3="1.496816285204e0" z3="-1.375105416124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661802985818e1" y3="3.491993638351e-1" z3="-1.508350224606e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0112,-.0233,.0596;-1.1917,.69,-.0043;-1.1676,2.1318,-.2554;.0309,2.8915,.0676;2.5088,-.0123,.1209;1.2674,.6811,-.1783;1.2757,2.1888,-.1114;2.5095,2.8701,.2148;4.9389,.0083,.1248;3.7019,.7172,.098;3.6805,2.1403,.1082;4.9012,2.8845,-.1082;7.3651,-.0246,.0233;6.1703,.681,.0011;6.1957,2.1316,-.2245;7.3887,2.8672,.123;9.8756,-.0207,.1123;8.6278,.6776,-.1869;8.6359,2.1748,-.0649;9.8636,2.8488,.3042;12.3004,-.0098,.2447;11.0612,.6935,.2185;11.0618,2.1352,.2859;12.2684,2.8572,.2717;14.7234,.0105,.0125;13.519,.6862,.1399;13.4826,2.1334,-.0773;14.7576,2.8917,-.0872;17.2466,-.0136,-.2469;15.9533,.7451,-.2837;15.9986,2.1638,.0295;17.1917,2.8314,.1388;19.6959,.0176,.0896;18.4657,.7375,.0183;18.4237,2.109,.0663;19.6435,2.863,-.1459;.0147,4.2546,.2568;-1.2341,4.9678,.2626;-1.228,6.3954,.3102;.0001,7.0991,.3453;2.494,4.2816,.3605;1.2545,4.9898,.3697;1.2436,6.3848,.3929;2.478,7.1174,.3261;4.9348,4.2928,.2485;3.7168,4.99,.3838;3.7331,6.4111,.3116;4.933,7.0799,.0838;7.382,4.2431,.2694;6.1505,4.9705,.2657;6.1697,6.3912,.1728;7.3926,7.0636,.0683;9.8438,4.255,.414;8.6144,4.9589,.359;8.612,6.3647,.2442;9.8472,7.0587,.1751;12.2888,4.2541,.3656;11.0689,4.9671,.4444;11.0524,6.3865,.3501;12.2939,7.1133,.3168;14.7486,4.303,.2457;13.5294,4.9851,.3573;13.5279,6.3953,.4095;14.7565,7.101,.3561;17.2152,4.2688,.1837;15.9762,4.9891,.2543;15.9646,6.3892,.2812;17.1635,7.1191,-.0783;19.6693,4.2772,.1777;18.4293,4.9448,.1709;18.4604,6.3721,-.1066;19.6864,7.1072,.1588;-.0274,8.494,.2106;-1.228,9.2168,.196;-1.2288,10.6505,.1932;-.0122,11.3717,.1021;2.4573,8.4851,.1702;1.218,9.1831,-.0698;1.2453,10.666,-.1496;2.5055,11.3623,.153;4.9127,8.4807,-.3279;3.6527,9.2301,-.1983;3.7046,10.6635,.1091;4.9317,11.3434,.2748;7.4234,8.4972,-.2183;6.1683,9.262,-.3272;6.1684,10.6596,.1274;7.3792,11.3307,.2895;9.839,8.4747,-.1869;8.6345,9.2414,.0622;8.628,10.609,.1972;9.8665,11.3308,.2324;12.3174,8.466,.0474;11.1174,9.2269,-.2692;11.0905,10.6632,.0473;12.2889,11.3621,.1545;14.7875,8.4998,.1183;13.5528,9.1452,-.2146;13.5302,10.7038,-.2069;14.7699,11.3792,.0627;17.2075,8.5521,.1485;15.9799,9.2343,.1103;15.9812,10.6619,.0641;17.2234,11.3259,.1518;19.6614,8.5094,.1843;18.4254,9.2225,.2025;18.4314,10.6448,.2557;19.6732,11.3538,.2668;-.0005,12.7499,.0934;-1.2027,13.4873,.1937;-1.2171,14.8876,.0516;-.0096,15.6041,-.355;2.5007,12.7543,.2512;1.2703,13.4296,-.1475;1.2862,14.8878,-.3247;2.4979,15.6136,.0538;4.9298,12.7582,.4309;3.701,13.4671,.3547;3.6906,14.901,.2605;4.9209,15.6001,.2667;7.3894,12.7541,.4143;6.1645,13.4686,.4368;6.1608,14.8826,.3156;7.3826,15.5572,.1494;9.8579,12.7435,.3094;8.6115,13.4636,.3329;8.5927,14.8627,.1807;9.8208,15.5861,-.1711;12.3006,12.7584,.3656;11.0728,13.439,.297;11.1037,14.8452,-.0672;12.3441,15.5782,.0574;14.7339,12.7767,.224;13.5368,13.478,.3377;13.5315,14.9102,.2339;14.782,15.6317,.2259;17.2542,12.7609,-.0712;15.9655,13.5077,-.0462;16.0006,14.9372,.2196;17.2222,15.6141,.2707;19.6817,12.7774,.2836;18.4782,13.4957,.2162;18.463,14.8927,.2516;19.6934,15.599,.1959;.0056,17.081,-.2064;-1.2273,17.7546,.1714;-1.2146,19.1628,.2425;.0184,19.8601,.1903;2.4732,17.0183,.1344;1.2663,17.7583,.0598;1.2587,19.1388,.1899;2.497,19.8531,.2413;4.901,16.9978,.1731;3.7022,17.719,.2386;3.7105,19.145,.2409;4.9386,19.8626,.1856;7.4002,16.978,-.212;6.1161,17.7255,-.1526;6.1529,19.1607,.0838;7.3736,19.8396,.0736;9.8488,17.0419,.0026;8.6343,17.7334,.0036;8.6247,19.129,.0572;9.856,19.8313,.1331;12.3045,16.9941,-.286;11.0626,17.7251,-.029;11.0819,19.1262,.1024;12.3151,19.8483,.1459;14.7971,17.0278,.1391;13.5865,17.7493,-.2214;13.5458,19.1802,.041;14.7596,19.8726,.0461;17.2325,17.0305,.3137;16.006,17.738,.22;16.0082,19.1578,.0833;17.2198,19.8317,.0608;19.6928,17.0364,.2385;18.461,17.7425,.3176;18.4497,19.1521,.2297;19.673,19.873,.2091;-.1127,16.4372,-1.5312;6.7029,17.3142,-1.4387;13.0083,17.3633,-1.511;1.4196,14.0177,-1.4879;10.4663,15.1159,-1.3818;16.5925,13.1495,-1.3152;1.2503,9.8885,-1.377;6.902,8.9407,-1.5342;13.5081,9.9352,-1.4238;4.1465,8.8002,-1.5185;10.4528,8.7943,-1.4879;17.7725,6.7188,-1.3399;-1.8585,2.578,-1.4493;5.5062,2.5874,-1.4102;14.0608,2.5569,-1.352;1.3013,1.4749,-1.3941;8.6723,1.4968,-1.3751;16.618,.3492,-1.5084;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="92">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.120714453596e-2" y3="-2.326481719600e-2" z3="5.961713670091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191694766805e0" y3="6.899619773984e-1" z3="-4.254036502609e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167580600895e0" y3="2.131799893087e0" z3="-2.554362632037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.091841949480e-2" y3="2.891503889441e0" z3="6.764444420466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508772154378e0" y3="-1.233146316702e-2" z3="1.208799061321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267437255591e0" y3="6.811493108420e-1" z3="-1.783200391877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275730716487e0" y3="2.188765352886e0" z3="-1.113968654490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509538128179e0" y3="2.870062826096e0" z3="2.147961181649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938912569266e0" y3="8.276449724694e-3" z3="1.248131382449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701901750751e0" y3="7.172448780044e-1" z3="9.802419633829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680499719608e0" y3="2.140277883480e0" z3="1.081651010098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901203822212e0" y3="2.884480343227e0" z3="-1.081560361456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365051664305e0" y3="-2.455378823087e-2" z3="2.328941740882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170319252652e0" y3="6.810498649005e-1" z3="1.090503211177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195664037649e0" y3="2.131598753862e0" z3="-2.245357839399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388740673423e0" y3="2.867151974112e0" z3="1.230123730545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875576130567e0" y3="-2.067769031713e-2" z3="1.123221661908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627755715654e0" y3="6.775858308219e-1" z3="-1.869233738691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635908961563e0" y3="2.174829408676e0" z3="-6.492722651815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863609070524e0" y3="2.848766055982e0" z3="3.041817946647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230038243295e1" y3="-9.840092663757e-3" z3="2.446916485123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106117103820e1" y3="6.934734476290e-1" z3="2.185159225726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106183199852e1" y3="2.135202532158e0" z3="2.859277271171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226839587514e1" y3="2.857187881556e0" z3="2.717299019170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472335456267e1" y3="1.050107897547e-2" z3="1.249022661119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351903358632e1" y3="6.861930752551e-1" z3="1.399345611427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348256403184e1" y3="2.133377502002e0" z3="-7.728718785607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475761002384e1" y3="2.891655917639e0" z3="-8.719927006368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724664765839e1" y3="-1.358795891821e-2" z3="-2.469213987816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595327588234e1" y3="7.450641327627e-1" z3="-2.836830239959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599863122148e1" y3="2.163754455712e0" z3="2.954788692444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719166159090e1" y3="2.831425111038e0" z3="1.388297962598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969594929408e1" y3="1.755293152050e-2" z3="8.958952933700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846566009375e1" y3="7.375198604416e-1" z3="1.826239548327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842367085510e1" y3="2.108997124527e0" z3="6.629339554040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964351410389e1" y3="2.863007114230e0" z3="-1.458610775260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.465048581476e-2" y3="4.254602983078e0" z3="2.568158088524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234132366132e0" y3="4.967842149448e0" z3="2.625643298761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227982043264e0" y3="6.395367215337e0" z3="3.102398588297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.033790547017e-4" y3="7.099072139855e0" z3="3.452503925491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493959976438e0" y3="4.281599138751e0" z3="3.605291250163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254504702352e0" y3="4.989784653155e0" z3="3.697480575988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243576766455e0" y3="6.384846015046e0" z3="3.928931885762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477975187962e0" y3="7.117377209511e0" z3="3.261391487163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934814202513e0" y3="4.292769198651e0" z3="2.484927808435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716798914992e0" y3="4.990023986732e0" z3="3.838232023249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733142083533e0" y3="6.411106321283e0" z3="3.115772399911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933005413300e0" y3="7.079850066065e0" z3="8.382040547884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382034419703e0" y3="4.243121487290e0" z3="2.694398821478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150454960233e0" y3="4.970534266572e0" z3="2.657394495340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169674853806e0" y3="6.391212639538e0" z3="1.727920717294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392578397108e0" y3="7.063646716545e0" z3="6.828928001052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843790700375e0" y3="4.254957403708e0" z3="4.139967388270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614401871330e0" y3="4.958936140757e0" z3="3.589827557672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612039038819e0" y3="6.364748512142e0" z3="2.442411666487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847239217608e0" y3="7.058743381363e0" z3="1.751425937683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228883836514e1" y3="4.254102095009e0" z3="3.655517007018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106889615437e1" y3="4.967106715582e0" z3="4.444196241221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105243517250e1" y3="6.386516622272e0" z3="3.501455923615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229390319894e1" y3="7.113287218153e0" z3="3.167804693259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474862094718e1" y3="4.303034772421e0" z3="2.457286168481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352943430053e1" y3="4.985117620090e0" z3="3.572944307960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352791153163e1" y3="6.395334314325e0" z3="4.095220617004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475652557949e1" y3="7.101034040541e0" z3="3.561368600859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721521196254e1" y3="4.268784748027e0" z3="1.837075630163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597619945755e1" y3="4.989137524478e0" z3="2.542621653423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596462866941e1" y3="6.389193631423e0" z3="2.812400846041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716352026376e1" y3="7.119051502888e0" z3="-7.829478879077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966927533380e1" y3="4.277177559453e0" z3="1.777255020453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842926788310e1" y3="4.944830077965e0" z3="1.709086570023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846039333162e1" y3="6.372116316292e0" z3="-1.065917502322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968641785023e1" y3="7.107225937865e0" z3="1.587795365420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.744933927687e-2" y3="8.494037477385e0" z3="2.106307978399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228045522200e0" y3="9.216811069328e0" z3="1.959541829688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228760583117e0" y3="1.065053996591e1" z3="1.931852877508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217133673236e-2" y3="1.137171812281e1" z3="1.021378037432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457270658346e0" y3="8.485111542437e0" z3="1.702477265760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217987666118e0" y3="9.183058905258e0" z3="-6.979474726341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245267655610e0" y3="1.066604534037e1" z3="-1.496358300796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505458473838e0" y3="1.136233639510e1" z3="1.530169819955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912666494015e0" y3="8.480684693863e0" z3="-3.279062652535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.652748519745e0" y3="9.230065206233e0" z3="-1.982579963376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704627560487e0" y3="1.066350885545e1" z3="1.091143903189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931705072260e0" y3="1.134338262987e1" z3="2.747502158163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.423416964001e0" y3="8.497168995588e0" z3="-2.182618272827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168297991061e0" y3="9.261972892401e0" z3="-3.272358815351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168449981274e0" y3="1.065963979691e1" z3="1.274174479190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379189799349e0" y3="1.133067526495e1" z3="2.894958622532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839021551635e0" y3="8.474712776302e0" z3="-1.869213736803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634474785532e0" y3="9.241406163836e0" z3="6.222440251609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628040338522e0" y3="1.060899701595e1" z3="1.972328349690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866507350208e0" y3="1.133081055478e1" z3="2.324159244244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231742163026e1" y3="8.465956262633e0" z3="4.736433175976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111737413916e1" y3="9.226891360366e0" z3="-2.691795068751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109051307604e1" y3="1.066318366904e1" z3="4.725088498963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228888199746e1" y3="1.136210936524e1" z3="1.545487366137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478751737540e1" y3="8.499809713318e0" z3="1.182935904362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355276969635e1" y3="9.145153169496e0" z3="-2.146285135985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353024703055e1" y3="1.070383229747e1" z3="-2.068551709638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476988209474e1" y3="1.137920884662e1" z3="6.269624899457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720746377051e1" y3="8.552094427259e0" z3="1.484663592285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597985881394e1" y3="9.234296878667e0" z3="1.102589749110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598121121569e1" y3="1.066192548218e1" z3="6.406984633047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722340157001e1" y3="1.132592325660e1" z3="1.518091811669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966141269726e1" y3="8.509414052910e0" z3="1.843156273217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842538179918e1" y3="9.222470875301e0" z3="2.025413679629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843144277969e1" y3="1.064484081077e1" z3="2.557300934105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967323117743e1" y3="1.135378325278e1" z3="2.668330718860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.761304153096e-4" y3="1.274989483012e1" z3="9.338412344071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202659619637e0" y3="1.348733593862e1" z3="1.936751475018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217126344861e0" y3="1.488764370281e1" z3="5.155778565325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.642242716256e-3" y3="1.560413056473e1" z3="-3.550377073746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500690067887e0" y3="1.275429131697e1" z3="2.512412450896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270310362604e0" y3="1.342958318731e1" z3="-1.474643701103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286154613007e0" y3="1.488779396671e1" z3="-3.246711196976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497910011517e0" y3="1.561364044770e1" z3="5.383665517612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929811744194e0" y3="1.275818311442e1" z3="4.308991328141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701004821799e0" y3="1.346706906737e1" z3="3.546696793818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690648074681e0" y3="1.490098171590e1" z3="2.605214606900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920888015130e0" y3="1.560007373150e1" z3="2.667429244298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389404622468e0" y3="1.275414497689e1" z3="4.142728012264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164465169411e0" y3="1.346857797048e1" z3="4.367837638404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160834304949e0" y3="1.488256880455e1" z3="3.155580269194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382555304770e0" y3="1.555724283357e1" z3="1.494054674601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857885629818e0" y3="1.274350969903e1" z3="3.093778476101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611481651638e0" y3="1.346363147561e1" z3="3.329291363118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.592702190585e0" y3="1.486273407609e1" z3="1.806758308872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.820783006647e0" y3="1.558609077203e1" z3="-1.711466374628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230055616009e1" y3="1.275835374755e1" z3="3.656067927337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107275760373e1" y3="1.343895201720e1" z3="2.970264182229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110372507169e1" y3="1.484517997408e1" z3="-6.715484729939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234413610183e1" y3="1.557819526620e1" z3="5.741352417366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473389025588e1" y3="1.277665807385e1" z3="2.239631807184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353677759371e1" y3="1.347803110660e1" z3="3.376567893642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353154279270e1" y3="1.491016187182e1" z3="2.339476374786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478200460587e1" y3="1.563173734879e1" z3="2.259283650980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725418358619e1" y3="1.276087238025e1" z3="-7.124764738204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596549123121e1" y3="1.350773810245e1" z3="-4.622704261794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600062064589e1" y3="1.493717799189e1" z3="2.195904086876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722222417728e1" y3="1.561411067627e1" z3="2.707146642004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968173536123e1" y3="1.277735353993e1" z3="2.836261333185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847815976259e1" y3="1.349567849966e1" z3="2.162143158930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846301557582e1" y3="1.489265727861e1" z3="2.516322853059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969335233616e1" y3="1.559896714897e1" z3="1.959486499061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.590955238426e-3" y3="1.708097219900e1" z3="-2.063565060866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227272140295e0" y3="1.775458519228e1" z3="1.714462410027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214561091348e0" y3="1.916278165003e1" z3="2.425067454607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.841500368545e-2" y3="1.986011013105e1" z3="1.903303479054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473164861552e0" y3="1.701825961860e1" z3="1.343595411075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266317036625e0" y3="1.775830497281e1" z3="5.979518504065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258680250436e0" y3="1.913884794846e1" z3="1.898812264305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497033201708e0" y3="1.985314509812e1" z3="2.412538764548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900950805858e0" y3="1.699779094754e1" z3="1.731406159942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702192672397e0" y3="1.771902561291e1" z3="2.385572381020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710543359289e0" y3="1.914497593048e1" z3="2.409029979533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938566715598e0" y3="1.986263925002e1" z3="1.855501819620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400150485689e0" y3="1.697795866946e1" z3="-2.120149725303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.116079594530e0" y3="1.772549538174e1" z3="-1.525597830515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152943128935e0" y3="1.916072629575e1" z3="8.377625043859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373617246736e0" y3="1.983959420828e1" z3="7.362985618114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848788766960e0" y3="1.704194151615e1" z3="2.614607498772e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.634305009515e0" y3="1.773335554239e1" z3="3.620317949149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624654536680e0" y3="1.912895628866e1" z3="5.716764161070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856028010209e0" y3="1.983134430958e1" z3="1.331093422894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230448772528e1" y3="1.699407965856e1" z3="-2.860008281644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106258625651e1" y3="1.772507690331e1" z3="-2.897437957560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108193025477e1" y3="1.912621073792e1" z3="1.023774670871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231507766487e1" y3="1.984830465573e1" z3="1.458663742070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479714623043e1" y3="1.702778578600e1" z3="1.391180812146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358653859984e1" y3="1.774926247864e1" z3="-2.213649512423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354576364819e1" y3="1.918022849251e1" z3="4.095773737359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475955966639e1" y3="1.987256430264e1" z3="4.610532140264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723248470254e1" y3="1.703048216440e1" z3="3.136959681529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600595382484e1" y3="1.773803199718e1" z3="2.199874829252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600824622901e1" y3="1.915776735836e1" z3="8.331804820699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721978719507e1" y3="1.983165516863e1" z3="6.082393707479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969279399941e1" y3="1.703635904750e1" z3="2.385378989009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846101995387e1" y3="1.774251519575e1" z3="3.175607927969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844966198092e1" y3="1.915212261122e1" z3="2.296774769657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967295697853e1" y3="1.987297197621e1" z3="2.091277892394e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126636543666e-1" y3="1.643724180509e1" z3="-1.531154774068e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.702909950586e0" y3="1.731416027968e1" z3="-1.438730703472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300825502225e1" y3="1.736331734369e1" z3="-1.510973243710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.419599313696e0" y3="1.401771510583e1" z3="-1.487932655261e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046628815871e1" y3="1.511587877699e1" z3="-1.381839986145e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659249099476e1" y3="1.314951671956e1" z3="-1.315225789458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.250338210992e0" y3="9.888464973367e0" z3="-1.377018994485e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902023476963e0" y3="8.940671745775e0" z3="-1.534234764293e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.350810954708e1" y3="9.935230620705e0" z3="-1.423780469975e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146498123878e0" y3="8.800159059855e0" z3="-1.518478109452e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045276072091e1" y3="8.794325109750e0" z3="-1.487891633530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777250399541e1" y3="6.718787077106e0" z3="-1.339892149559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.858492459707e0" y3="2.577999495897e0" z3="-1.449269811123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506216661326e0" y3="2.587352847231e0" z3="-1.410161574780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406082315279e1" y3="2.556909725389e0" z3="-1.352003558573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301329394999e0" y3="1.474860237090e0" z3="-1.394127261130e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.672294157026e0" y3="1.496816285204e0" z3="-1.375105416124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661802985818e1" y3="3.491993638351e-1" z3="-1.508350224606e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0112,-.0233,.0596;-1.1917,.69,-.0043;-1.1676,2.1318,-.2554;.0309,2.8915,.0676;2.5088,-.0123,.1209;1.2674,.6811,-.1783;1.2757,2.1888,-.1114;2.5095,2.8701,.2148;4.9389,.0083,.1248;3.7019,.7172,.098;3.6805,2.1403,.1082;4.9012,2.8845,-.1082;7.3651,-.0246,.0233;6.1703,.681,.0011;6.1957,2.1316,-.2245;7.3887,2.8672,.123;9.8756,-.0207,.1123;8.6278,.6776,-.1869;8.6359,2.1748,-.0649;9.8636,2.8488,.3042;12.3004,-.0098,.2447;11.0612,.6935,.2185;11.0618,2.1352,.2859;12.2684,2.8572,.2717;14.7234,.0105,.0125;13.519,.6862,.1399;13.4826,2.1334,-.0773;14.7576,2.8917,-.0872;17.2466,-.0136,-.2469;15.9533,.7451,-.2837;15.9986,2.1638,.0295;17.1917,2.8314,.1388;19.6959,.0176,.0896;18.4657,.7375,.0183;18.4237,2.109,.0663;19.6435,2.863,-.1459;.0147,4.2546,.2568;-1.2341,4.9678,.2626;-1.228,6.3954,.3102;.0001,7.0991,.3453;2.494,4.2816,.3605;1.2545,4.9898,.3697;1.2436,6.3848,.3929;2.478,7.1174,.3261;4.9348,4.2928,.2485;3.7168,4.99,.3838;3.7331,6.4111,.3116;4.933,7.0799,.0838;7.382,4.2431,.2694;6.1505,4.9705,.2657;6.1697,6.3912,.1728;7.3926,7.0636,.0683;9.8438,4.255,.414;8.6144,4.9589,.359;8.612,6.3647,.2442;9.8472,7.0587,.1751;12.2888,4.2541,.3656;11.0689,4.9671,.4444;11.0524,6.3865,.3501;12.2939,7.1133,.3168;14.7486,4.303,.2457;13.5294,4.9851,.3573;13.5279,6.3953,.4095;14.7565,7.101,.3561;17.2152,4.2688,.1837;15.9762,4.9891,.2543;15.9646,6.3892,.2812;17.1635,7.1191,-.0783;19.6693,4.2772,.1777;18.4293,4.9448,.1709;18.4604,6.3721,-.1066;19.6864,7.1072,.1588;-.0274,8.494,.2106;-1.228,9.2168,.196;-1.2288,10.6505,.1932;-.0122,11.3717,.1021;2.4573,8.4851,.1702;1.218,9.1831,-.0698;1.2453,10.666,-.1496;2.5055,11.3623,.153;4.9127,8.4807,-.3279;3.6527,9.2301,-.1983;3.7046,10.6635,.1091;4.9317,11.3434,.2748;7.4234,8.4972,-.2183;6.1683,9.262,-.3272;6.1684,10.6596,.1274;7.3792,11.3307,.2895;9.839,8.4747,-.1869;8.6345,9.2414,.0622;8.628,10.609,.1972;9.8665,11.3308,.2324;12.3174,8.466,.0474;11.1174,9.2269,-.2692;11.0905,10.6632,.0473;12.2889,11.3621,.1545;14.7875,8.4998,.1183;13.5528,9.1452,-.2146;13.5302,10.7038,-.2069;14.7699,11.3792,.0627;17.2075,8.5521,.1485;15.9799,9.2343,.1103;15.9812,10.6619,.0641;17.2234,11.3259,.1518;19.6614,8.5094,.1843;18.4254,9.2225,.2025;18.4314,10.6448,.2557;19.6732,11.3538,.2668;-.0005,12.7499,.0934;-1.2027,13.4873,.1937;-1.2171,14.8876,.0516;-.0096,15.6041,-.355;2.5007,12.7543,.2512;1.2703,13.4296,-.1475;1.2862,14.8878,-.3247;2.4979,15.6136,.0538;4.9298,12.7582,.4309;3.701,13.4671,.3547;3.6906,14.901,.2605;4.9209,15.6001,.2667;7.3894,12.7541,.4143;6.1645,13.4686,.4368;6.1608,14.8826,.3156;7.3826,15.5572,.1494;9.8579,12.7435,.3094;8.6115,13.4636,.3329;8.5927,14.8627,.1807;9.8208,15.5861,-.1711;12.3006,12.7584,.3656;11.0728,13.439,.297;11.1037,14.8452,-.0672;12.3441,15.5782,.0574;14.7339,12.7767,.224;13.5368,13.478,.3377;13.5315,14.9102,.2339;14.782,15.6317,.2259;17.2542,12.7609,-.0712;15.9655,13.5077,-.0462;16.0006,14.9372,.2196;17.2222,15.6141,.2707;19.6817,12.7774,.2836;18.4782,13.4957,.2162;18.463,14.8927,.2516;19.6934,15.599,.1959;.0056,17.081,-.2064;-1.2273,17.7546,.1714;-1.2146,19.1628,.2425;.0184,19.8601,.1903;2.4732,17.0183,.1344;1.2663,17.7583,.0598;1.2587,19.1388,.1899;2.497,19.8531,.2413;4.901,16.9978,.1731;3.7022,17.719,.2386;3.7105,19.145,.2409;4.9386,19.8626,.1856;7.4002,16.978,-.212;6.1161,17.7255,-.1526;6.1529,19.1607,.0838;7.3736,19.8396,.0736;9.8488,17.0419,.0026;8.6343,17.7334,.0036;8.6247,19.129,.0572;9.856,19.8313,.1331;12.3045,16.9941,-.286;11.0626,17.7251,-.029;11.0819,19.1262,.1024;12.3151,19.8483,.1459;14.7971,17.0278,.1391;13.5865,17.7493,-.2214;13.5458,19.1802,.041;14.7596,19.8726,.0461;17.2325,17.0305,.3137;16.006,17.738,.22;16.0082,19.1578,.0833;17.2198,19.8317,.0608;19.6928,17.0364,.2385;18.461,17.7425,.3176;18.4497,19.1521,.2297;19.673,19.873,.2091;-.1127,16.4372,-1.5312;6.7029,17.3142,-1.4387;13.0083,17.3633,-1.511;1.4196,14.0177,-1.4879;10.4663,15.1159,-1.3818;16.5925,13.1495,-1.3152;1.2503,9.8885,-1.377;6.902,8.9407,-1.5342;13.5081,9.9352,-1.4238;4.1465,8.8002,-1.5185;10.4528,8.7943,-1.4879;17.7725,6.7188,-1.3399;-1.8585,2.578,-1.4493;5.5062,2.5874,-1.4102;14.0608,2.5569,-1.352;1.3013,1.4749,-1.3941;8.6723,1.4968,-1.3751;16.618,.3492,-1.5084;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2156889</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7121757</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0052398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6323858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2808797</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0628288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9194005</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5864542</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0169615</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6200424</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4497627</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0256436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3836392</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3486754</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285839</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3564953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3403754</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3513284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3411716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273149</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3501141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3427321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272789</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3481637</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3445184</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0271125</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3471117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3451350</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0269523</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3469028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3458957</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3470436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3464759</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0269122</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.346719</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.222970228975e-2 7.986852882751e-2 1.904754759914e-2 1.048465019017e-1 -8.968317123248e-2 -2.459881375964e-2 -7.134195720099e-2 6.060406099296e-2 -7.216030730531e-2 -4.285273472129e-2 -5.230736359973e-2 5.471273664726e-3 2.308538266379e-2 1.000338527059e-1 2.424574791363e-2 1.570491599005e-2 1.026323159713e-1 -2.837424927760e-2 -7.343330058545e-3 -9.744036721350e-2 2.163377421286e-2 -6.971310028507e-3 8.746120186736e-3 -4.390422906725e-3 1.367418652736e-1 3.141190676579e-2 -2.714685023190e-2 -3.398740197267e-2 -6.577520707941e-2 -3.320430557654e-2 3.899656696860e-2 -7.213279455802e-3 -1.302379023217e-2 4.094614824307e-3 -2.329981680362e-2 -3.612446444320e-2 -1.829822913565e-2 4.585576820739e-3 2.749895767860e-2 -2.179794150364e-2 6.397767638783e-2 -2.465313199472e-2 -7.444728276707e-2 -9.192422398819e-2 -5.733249184192e-2 1.521305201551e-1 1.551528305340e-1 -6.332254673310e-2 -1.235440161616e-1 -1.676521568143e-3 
5.033179212060e-2 8.685268376468e-2 -3.089008413298e-2 6.132486273557e-2 6.131755639358e-2 3.678385054528e-2 1.149245252067e-1 -1.058248283346e-1 1.110859599697e-1 -3.926896004172e-2 6.840273879171e-2 -1.640170847915e-1 -6.161225153338e-2 1.145108640737e-2 1.316158239412e-1 -3.628158001778e-2 -4.231745025338e-2 -2.419336461980e-2 -1.785941206677e-3 6.012366669028e-2 9.797311773930e-2 5.974593699671e-2 7.663269258568e-2 5.981418550560e-3 -4.266337673386e-3 -4.917317722094e-2 7.472041163857e-2 -3.634151230302e-2 8.291167028642e-2 4.291961931026e-2 -3.765312018490e-2 -9.329257296385e-2 -1.137812478010e-2 -3.592316459900e-2 1.013308990370e-1 -6.315040676203e-2 2.533690232146e-2 -1.551264162981e-1 4.525258876480e-2 2.998098980472e-4 1.228242220859e-2 -1.169270182828e-1 -4.892804515756e-2 9.677828990367e-2 6.905930392286e-2 -5.004141458470e-2 -1.274633399723e-1 -6.927681295032e-3 -3.023987970132e-2 8.516677511912e-2 -1.261318847250e-1 -3.504957291818e-2 -9.254149809160e-2 6.448014405907e-2 -4.972586369395e-2 
7.828350875725e-2 3.835860540958e-2 -4.839233778729e-2 -2.219518648801e-2 1.298299386969e-1 5.139132954376e-2 -1.438961650389e-2 -1.430485233551e-1 -2.363461700758e-2 1.773685035971e-2 -4.640806827317e-2 9.621631829642e-2 -2.119166137186e-3 1.266148505835e-2 6.525568278289e-2 -1.528854636229e-2 8.288542683922e-2 1.111418082974e-2 -3.051608737040e-2 -1.415163724530e-1 2.771790054164e-2 -6.866943929584e-2 4.605820119421e-2 -3.253441602863e-2 -1.981331907682e-2 5.971440134857e-2 7.220523518440e-2 -5.999495325822e-2 7.710785843752e-2 1.666240729136e-2 5.931336864996e-2 -6.258223380144e-2 1.298589616981e-3 -3.363005073206e-2 -1.978448452589e-2 -1.853148383958e-2 1.153744194852e-2 -3.060030541637e-2 9.649199596130e-3 6.591450044376e-2 -8.929119831889e-2 2.935586607129e-2 -3.003248114857e-2 -2.387872207126e-2 4.442648197468e-3 -4.251130042041e-2 6.673657953717e-2 1.540665620863e-2 -3.855375338419e-2 -4.464783135557e-2 -1.642938498331e-2 4.273142884271e-2 -4.917757314989e-2 5.385996480183e-2 -1.564960927531e-2 
1.896855962065e-3 5.363997833020e-2 -4.735482678672e-3 7.447839395754e-2 -9.585772953400e-2 3.685104833393e-2 -1.002414094373e-1 3.264972721634e-2 -1.114905197557e-1 2.345910961195e-2 1.068318924908e-1 -9.484144164992e-3 3.379347909082e-2 7.502999828237e-2 -4.348401289825e-2 2.416361726329e-2 2.198249037695e-2 8.688821173835e-2 4.548567911366e-2 1.076920305546e-2 -8.456764891022e-2 1.282704141267e-1 7.068203963009e-2 1.775364000835e-1 -2.096219032836e-2 2.017761544579e-2 -6.419744066877e-2 -8.729314982800e-3 1.661921593773e-2 8.026479556022e-2 -7.744118018594e-2 -8.268347488089e-3 -3.492865614042e-2 -4.542627426879e-3 1.727113960938e-2 1.154350279660e-1 -7.957715657261e-2 -1.401498340265e-2 -9.162041118123e-2 2.451617552323e-2 -5.711059551383e-2 5.260870187639e-2 4.824279423770e-2 -1.873703500145e-2 8.999512189891e-2 8.727344682901e-2 1.847133279878e-2 -5.776943487290e-2 -2.108743123301e-2 -7.033181573070e-3 8.452285395289e-2 9.441121807465e-3 4.682741274041e-2 -4.948669936766e-2 -2.137771244009e-2 
3.188177659784e-2 7.442272688448e-2 -3.802234284306e-2 -3.164098935634e-2 -2.566994881136e-2 1.669509751893e-2 6.324496689168e-2 7.413227704634e-2 -9.779934788706e-2 3.271402247251e-2 -2.031120162616e-2 1.047881177024e-2 -8.396750802637e-3 7.126451496313e-2 -4.320467657833e-2 -6.448554567303e-2 -3.138232529938e-2 3.980371242573e-2 4.896879412999e-2 -3.068225945695e-2 -7.059131726122e-2 -4.346062112851e-2 -2.251263296465e-2 -6.349158552259e-2 -9.004737087625e-3 -1.918218406335e-2 5.036355916326e-2 -4.433764316405e-3 -4.094998167257e-2 1.344471099610e-2 -3.441099139909e-2 2.361452511681e-2 -4.132954584151e-2 -1.847486707034e-2 -3.910769583249e-2 6.169335241092e-2 -2.468558466060e-2 3.994221388734e-2 -3.317303422112e-2 2.597825568641e-2 -7.850259316136e-3 5.391679579939e-2 -7.164390688396e-4 -3.320863164268e-2 -4.284185470304e-2 -5.358730354705e-2 -3.853385685904e-2 -1.067448255982e-1 -8.759432104216e-2 1.178712218296e-1 1.314689902535e-1 2.782615499689e-2 -7.909279184005e-2 -1.450515838706e-1 
-1.693432085707e-2 -1.171598262310e-1 2.241415688482e-2 9.801501243899e-3 5.498168450912e-2 4.587332142849e-2 -1.949693086621e-2 -4.428720927000e-2 -9.526016647471e-3 -9.223827737634e-3 -6.767804157491e-2 -1.428644571520e-1 -3.749334532797e-2 -1.407387012583e-1 -4.010685185526e-2 2.240096843927e-2 2.155263633248e-3 9.163436976061e-2 -3.635585604935e-2 -9.809373969823e-2 -9.644733197226e-3 2.324480883678e-2 6.240385273104e-2 4.840772103686e-2 1.511905728563e-2 -1.876033805864e-2 -1.438361387850e-1 -3.812143181370e-2 1.835910788666e-1 6.889165228890e-2 7.039552742656e-2 1.043917989280e-1 -4.345180006817e-2 -8.684566557025e-3 -1.654521817556e-2 6.818431406197e-2 -1.368404367191e-2 9.097435733628e-2 -3.645242798200e-2 4.211616473237e-2 -8.076570544598e-2 1.425716767155e-1 -4.217026027543e-2 5.185225230122e-2 -4.983867719609e-2 8.016713599343e-2 -7.031228470810e-2 2.690431184514e-2 1.055180325819e-2 6.897088094782e-3 -1.196863801584e-1 8.949234300245e-3 -2.736569744567e-2 1.072335334347e-1 -1.519068268722e-2 
4.149538096660e-2 -3.307182614470e-2 -1.452639213509e-2 5.071367548817e-3 -1.376226444627e-2 -3.040447877215e-2 -1.257548804911e-1 6.229053520014e-2 1.930975292478e-2 2.262785890299e-2 -2.956153434313e-2 3.324169656492e-2 8.823467324915e-2 -2.634434845934e-2 -3.611655880551e-2 1.557285196913e-4 -1.882776495138e-2 -5.927757993769e-2 6.818517727417e-2 6.471665082503e-2 -1.257557308508e-1 -9.809036697246e-2 1.820208292918e-2 6.223367480653e-2 -1.476783481183e-1 3.105923952281e-2 -4.756941063403e-2 4.721419421930e-2 2.171380083318e-2 -4.389995029985e-2 -3.757255872809e-2 -7.397952989645e-2 -4.071868906633e-3 -4.169174991413e-3 1.061509981308e-1 3.076279656995e-2 -5.581335286303e-3 9.303363973753e-2 1.196494958942e-4 -7.437002728956e-2 2.122117539930e-3 -2.741733262822e-2 9.340897524136e-2 -3.782521560608e-2 1.906918981851e-2 -1.102854950094e-3 -3.493324319235e-2 6.740808412232e-2 -2.833361723267e-2 3.147203306296e-3 -1.886348651746e-2 1.761931422038e-2 2.479599199010e-2 -6.921899035542e-3 -1.148368285394e-1 
-1.293419506224e-1 9.913565876739e-3 2.304880663627e-2 -6.780226949488e-2 -3.705661999823e-2 -5.415057626686e-2 -8.032909328072e-2 -1.176593566728e-1 1.188593890898e-1 -1.255258035857e-1 7.488378282980e-2 -8.681956357879e-2 7.677487730869e-3 -1.642436933030e-2 9.584418490673e-2 2.114490712894e-2 2.449899526244e-2 -5.441711838540e-2 9.620746008898e-2 -5.490557215854e-2 2.536120946639e-2 -3.540261212815e-2 -8.227020631261e-2 -5.834843837069e-2 1.928271989202e-3 -3.542539912649e-2 -7.880259295429e-2 7.923660397927e-2 2.116907298961e-2 6.805929399562e-3 8.134216793884e-2 -3.761664258224e-2 -5.573214403152e-2 6.902783647695e-2 1.015083815315e-2 4.668337597872e-3 4.437536651371e-2 1.549377954944e-1 6.659847626045e-2 9.405634126396e-2 7.732346652116e-3 2.320800903154e-2 1.631613968732e-2 -2.979604709348e-2 -6.037791156111e-2 -6.474177007383e-2 -2.475856216868e-2 9.562412320759e-2 1.053086294895e-2 -2.148025096295e-2 4.984382514042e-2 5.665126476163e-2 -3.613960885839e-2 -5.504454606016e-2 -6.208381978270e-2 
-4.922277665916e-2 6.124780026087e-2 1.492647879289e-2 6.762735709759e-2 -1.630528432365e-1 -1.222116797678e-2 1.273701495086e-2 7.775492973268e-2 1.540708331265e-2 -1.793309776253e-2 1.140574176848e-1 -6.901957603743e-2 3.312440253645e-2 -3.058824089082e-3 6.799661909934e-2 6.283671187524e-3 6.722856516775e-2 -6.096073630581e-2 -2.284841248395e-2 -1.372887727698e-2 -3.597529761052e-2 -5.158285235966e-2 8.640177625987e-2 -2.798532925040e-3 3.669269288565e-2 -7.497832317497e-3 9.374803419036e-2 2.404078949414e-3 4.553770375694e-2 -3.918117741711e-2 5.005986776031e-2 -3.267930448919e-2 -5.254533656609e-2 -2.656424812070e-2 3.944816922330e-2 -3.554724510269e-2 7.423317435642e-2 1.947339849160e-2 2.622584424132e-2 -1.051179138376e-2 4.965326438231e-2 4.689360776168e-2 4.524324807204e-2 4.971294452009e-4 -2.517401943845e-2 -1.219722152706e-3 2.146246390925e-2 -6.750723857612e-2 -1.253082611698e-1 1.483531573354e-1 5.196005859971e-2 7.559590523797e-2 2.594377433517e-3 -2.049644024937e-3 1.408499344453e-2 
-6.344299767361e-2 -1.561410780876e-2 -1.093309414327e-2 2.437521762483e-3 -7.308700756167e-2 -3.829720173148e-3 -5.824706486624e-2 4.173015788810e-2 4.798388175334e-2 -4.778093624911e-3 -9.446007445433e-2 -8.863202888714e-3 -2.918726746423e-2 2.183234177847e-2 -5.639471288761e-2 1.498906178003e-1 -1.327983260004e-2 1.859561579105e-2 -8.712253495959e-2 -1.607478586836e-2 1.051656726700e-2 2.299302394743e-2 -3.097915992310e-2 1.116146791263e-2 -7.644300194990e-2 3.522468292560e-2 1.563832783818e-2 -8.373354487042e-2 4.262027574743e-2 2.693105129571e-4 8.617078063316e-2 -6.141816396188e-2 1.735199370965e-2 1.195624495628e-2 -1.088102281139e-1 1.384019648836e-2 -2.199771344974e-2 5.664923985533e-2 3.258109745642e-2 -1.442390864547e-1 -6.109765204098e-2 6.825012387806e-3 -5.248886561379e-2 -9.637973384689e-2 -2.089322660269e-2 -5.536443877616e-2 -1.763841614800e-2 3.526669734823e-2 2.131391060372e-1 3.162703018230e-2 2.864347475806e-2 2.689729414430e-2 7.093549919139e-3 6.139278280651e-2 -4.414971268263e-2 
7.369021750115e-3 2.284598613701e-2 -8.310492529734e-2 -2.846573097115e-2 9.371280331662e-2 -1.042698536061e-1 1.252772892488e-1 4.813346449758e-2 -4.793207822060e-2 -1.461839399906e-1 -7.920341710442e-2 4.726497072320e-2 9.130605835306e-2 2.298019110561e-2 -4.181329860110e-2 1.498020367320e-2 9.515293887845e-4 -3.461342425556e-2 -1.358135279025e-2 4.850730907286e-3 6.688756572002e-2 3.644746282983e-2 -1.774593262666e-2 -3.991641412906e-2 9.827966132588e-2 1.024740066368e-1 -6.037232067384e-2 7.967797379362e-2 4.824729489741e-2 7.733730228021e-2 -2.371879506909e-2 -2.473457144264e-2 5.003092902438e-2 -5.774548889063e-2 -1.945426937298e-2 -2.852121109350e-2 3.028594771260e-2 1.243777176843e-3 -1.357775113525e-2 3.384609404818e-2 8.763284588964e-3 -6.526197727858e-3 -8.305990070483e-2 -2.132915621505e-2 9.675217372732e-2 4.700432495170e-2 -1.812559084268e-1 -4.144351187633e-2 -6.388694477975e-2 -5.957319517254e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.204994431322e-2 -5.210707456004e-2 -5.146273377091e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.131391060372e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.243486115230e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.131391060372e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017324047361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933459629669e-1 5.097447008311e-1 4.601305834091e-1 7.591167027788e-1 4.540040064147e-1 5.062412070210e-1 1.809556266334e-1 4.897015405741e-1 4.931978622029e-2 3.338973478965e-2 4.786393088027e-3 3.068739391863e-2 4.590040871495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019172665852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974523954935e-1 5.067477373749e-1 4.639274178582e-1 7.600169291516e-1 4.560768559461e-1 4.780145161967e-1 1.834542208011e-1 5.110958653752e-1 4.606515293421e-2 2.691052515670e-2 5.138145921833e-3 3.522243709155e-2 4.905046655096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988102263718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863080101720e-1 5.878597125720e-1 3.904195241848e-1 5.881765643177e-1 3.918353612428e-1 5.413892942450e-1 3.003835333140e-1 5.130297969914e-1 5.083128292218e-2 6.302027164225e-2 5.891094400944e-2 5.957981827155e-2 5.635814983258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034437877524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118045209499e-1 5.004024057846e-1 4.610146454051e-1 7.648968851974e-1 4.850611070079e-1 5.048437858349e-1 1.848965979619e-1 4.617681876886e-1 4.913606680129e-2 3.035661903857e-2 9.479841937706e-3 2.560063685999e-2 4.517657705624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013788301463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936567348862e-1 5.099026905341e-1 4.506619222366e-1 7.610815202300e-1 4.611461545935e-1 5.077281109733e-1 1.831657220888e-1 4.855044829279e-1 4.798000052277e-2 3.221869151624e-2 5.311681360877e-3 2.874026673111e-2 4.669032286187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991485893553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967697604100e-1 5.829972230717e-1 3.955611177474e-1 5.926781071010e-1 3.968245737559e-1 4.961399787517e-1 2.911412006379e-1 5.556723764352e-1 5.642382289516e-2 5.702761861601e-2 5.923394900772e-2 6.154527545756e-2 4.947088966547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980428630098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942995429758e-1 5.857858517020e-1 3.953968332371e-1 5.807823225163e-1 3.853815552091e-1 5.050853917362e-1 2.874277266679e-1 5.640826513452e-1 5.310411243228e-2 5.064387428586e-2 6.497276781803e-2 6.397870093768e-2 4.948729923417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019277128000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876111416474e-1 5.121419436938e-1 4.561077633784e-1 7.636422177108e-1 4.629090685807e-1 5.002414869465e-1 1.870442522662e-1 4.854833249251e-1 4.770321147066e-2 3.288615404298e-2 6.019249161523e-3 3.013532552874e-2 4.735198864721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989815367032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760126987228e-1 5.198424303490e-1 4.506020945363e-1 7.543019988620e-1 4.343089201709e-1 5.026623124262e-1 1.777473731372e-1 5.111171489068e-1 4.769377762624e-2 3.197127664860e-2 2.641622812992e-3 3.399002037756e-2 4.692369245579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996845417967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740848589092e-1 5.213211357575e-1 4.403849803145e-1 7.503303061039e-1 4.511163189248e-1 5.067118436963e-1 1.811058150197e-1 5.039573967572e-1 4.667339293977e-2 3.523234792832e-2 3.134845853636e-3 3.432163207513e-2 4.847054368747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007398437645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912847536819e-1 5.121196627253e-1 4.297097002390e-1 7.454550667036e-1 4.730217349827e-1 5.157823425621e-1 1.884849298113e-1 4.857654365542e-1 4.639372421514e-2 3.496771408444e-2 6.348105505009e-3 2.885121110011e-2 4.921405548020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973164133406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911501714031e-1 5.859993341849e-1 3.965169722094e-1 5.729651025246e-1 3.828917851833e-1 5.465797341759e-1 2.934398359837e-1 5.257392434615e-1 4.950715914379e-2 5.818818804566e-2 6.678733163118e-2 5.204077089900e-2 5.135850456010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020619391536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958402908008e-1 5.080122465423e-1 4.593918304453e-1 7.671939326921e-1 4.525975487628e-1 5.039431762388e-1 1.787618857287e-1 4.928921550522e-1 4.871291851531e-2 3.275674288418e-2 3.791468699372e-3 2.980742814772e-2 4.691776702602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019353209823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984712052912e-1 5.066584396803e-1 4.640369091385e-1 7.577847063461e-1 4.592932224146e-1 4.782175103675e-1 1.827384162552e-1 5.099269707238e-1 4.521453247368e-2 2.709536412065e-2 4.825578665364e-3 3.589611873721e-2 4.919423560841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991036127200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880556875458e-1 5.862396885559e-1 3.855092907213e-1 5.891038253353e-1 3.945814474804e-1 5.434378174066e-1 3.023081456562e-1 5.117858524957e-1 5.087457408017e-2 6.264868748348e-2 5.961956321722e-2 5.971784564391e-2 5.715370157787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039395605147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089540848307e-1 5.022699480836e-1 4.647818055843e-1 7.726414923368e-1 4.848773874883e-1 4.990544461811e-1 1.842229743640e-1 4.621534082425e-1 4.861554103636e-2 3.030872764658e-2 9.446080446949e-3 2.569309324175e-2 4.637661566386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013608760751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949000606475e-1 5.093651229541e-1 4.557013773450e-1 7.590976331699e-1 4.620007862392e-1 5.047817171291e-1 1.818446878584e-1 4.846874132485e-1 4.758957600057e-2 3.302640896082e-2 5.141110285487e-3 2.871535005434e-2 4.675751685809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993085185429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946410209174e-1 5.843419161287e-1 3.890391351154e-1 6.002328143527e-1 3.940909762350e-1 5.002571412402e-1 2.907751162923e-1 5.544357253159e-1 5.804004714738e-2 5.865432426025e-2 5.742161640689e-2 6.126468913619e-2 4.989066288063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978222394966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929662796474e-1 5.862090548498e-1 4.006966091705e-1 5.684234993123e-1 3.877197341043e-1 5.062243248016e-1 2.914875563024e-1 5.635883573017e-1 5.177389673867e-2 4.774113081779e-2 6.821217504642e-2 6.446389016299e-2 4.871588670988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012214538353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886388284675e-1 5.118834773803e-1 4.591484688276e-1 7.569198277517e-1 4.573721113244e-1 5.009893636455e-1 1.888154330934e-1 4.867262884625e-1 4.806331280097e-2 3.110781242946e-2 6.531319790525e-3 2.939005300184e-2 4.662824137722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997874837260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771014518235e-1 5.193164280760e-1 4.508411955160e-1 7.610627805583e-1 4.425017144958e-1 5.039475527734e-1 1.740722053231e-1 5.050509553356e-1 4.799813845933e-2 3.219439314833e-2 1.897649280449e-3 3.491100783903e-2 4.697936463103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999992216012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800860239839e-1 5.173595773246e-1 4.442478710919e-1 7.575526373108e-1 4.502913559661e-1 5.001202665113e-1 1.781160779796e-1 5.068095331469e-1 4.563570607868e-2 3.335872952967e-2 2.683308500937e-3 3.483968141366e-2 4.889144717388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994250043541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756592557929e-1 5.202037319108e-1 4.360124726814e-1 7.491404739782e-1 4.489208340303e-1 5.077604267561e-1 1.802470047822e-1 5.086943375989e-1 4.570000848547e-2 3.388040514979e-2 2.505313604535e-3 3.580263937121e-2 4.972313939882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014556029078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933115319815e-1 5.094561922505e-1 4.431127683924e-1 7.609042681211e-1 4.728663954728e-1 5.109343002018e-1 1.836592583258e-1 4.795246166801e-1 4.736839310539e-2 3.254403430822e-2 6.204564567052e-3 2.749745248108e-2 4.717225319067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013140615300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973960203179e-1 5.081253060231e-1 4.485713978953e-1 7.471093361513e-1 4.675288908984e-1 5.044024312729e-1 1.884165492348e-1 4.886091667321e-1 4.738775529229e-2 3.430231105599e-2 6.011087444656e-3 2.770433687063e-2 4.757602611052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024230726456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958651377817e-1 5.073094711288e-1 4.686948021861e-1 7.706421357420e-1 4.533094663140e-1 4.758574188358e-1 1.795730778006e-1 5.106267994266e-1 4.629677940435e-2 2.635023108743e-2 4.825663381469e-3 3.561629801038e-2 4.926344535636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985344923283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906715914937e-1 5.885064557764e-1 3.864467599580e-1 5.745037697411e-1 4.091484994293e-1 5.464517497475e-1 2.931627132585e-1 5.140091933128e-1 4.883068966506e-2 6.201589938172e-2 6.382577470466e-2 5.441113529644e-2 5.336069151792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975511539895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859106327991e-1 5.913410441212e-1 3.906484384178e-1 5.831276484672e-1 3.788578458666e-1 5.494503743774e-1 2.847513267265e-1 5.305625299423e-1 5.111338969302e-2 5.732124343385e-2 5.931357611566e-2 6.051556435577e-2 5.259792557886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979376917781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928232200523e-1 5.839246630578e-1 3.851585942220e-1 5.856387985000e-1 3.978582557948e-1 5.469664984813e-1 2.921579841668e-1 5.161776389512e-1 4.957176000388e-2 5.949331984333e-2 6.373733318208e-2 5.311285755552e-2 5.275599397038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989699511820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919257053489e-1 5.837731842362e-1 3.979365703682e-1 5.809728963077e-1 3.928382669054e-1 5.369290312687e-1 3.028457293866e-1 5.157257590716e-1 5.129462971900e-2 6.235171849422e-2 6.208520880007e-2 5.735726328109e-2 5.366354863196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035550403741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.108155744260e-1 5.015736237508e-1 4.697066442602e-1 7.722311994195e-1 4.673831447592e-1 4.745459386986e-1 1.773403535336e-1 5.011686588784e-1 4.679155447412e-2 2.655115862484e-2 7.806753676101e-3 3.089011484008e-2 4.874568439985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998668027461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740667449427e-1 5.192318432326e-1 4.444301721926e-1 7.517882754971e-1 4.469750005986e-1 4.999779384485e-1 1.844035034222e-1 5.082428689068e-1 4.677065396212e-2 3.471851843084e-2 2.187059296595e-3 3.756264754260e-2 4.831280098733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995516834460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775349466924e-1 5.183561771232e-1 4.498094783887e-1 7.529781050675e-1 4.354233673598e-1 5.018945055776e-1 1.799555340565e-1 5.127915894422e-1 4.740588129208e-2 3.370672772889e-2 2.710871053017e-3 3.563116244272e-2 4.731848823571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012657297321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895036806258e-1 5.122786820733e-1 4.431140789783e-1 7.500706064260e-1 4.700212665115e-1 5.158586406186e-1 1.882424826865e-1 4.791757452482e-1 4.977074084319e-2 3.515835862982e-2 5.822667827006e-3 2.791310920755e-2 4.572723764499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010653891200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900522745365e-1 5.117110444456e-1 4.446784936632e-1 7.564027885424e-1 4.642865875279e-1 5.155577075959e-1 1.845727309537e-1 4.803627177982e-1 5.002949552077e-2 3.404492210263e-2 5.415412387482e-3 2.805514755856e-2 4.548456856731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973693323650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898203996023e-1 5.886473580305e-1 3.849958703651e-1 5.742378179623e-1 3.871994679808e-1 5.518811174004e-1 2.905094322189e-1 5.281603849132e-1 5.016644092736e-2 5.889983510143e-2 6.624663002246e-2 5.188819241680e-2 5.104037670895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997569687829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807466588883e-1 5.162078778835e-1 4.557506720415e-1 7.533969522558e-1 4.456430482102e-1 5.012790766139e-1 1.831197786852e-1 4.958736995071e-1 4.876287835634e-2 3.612341295197e-2 3.346164729647e-3 3.221895188095e-2 4.510051582471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997604016442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797165589876e-1 5.169185274762e-1 4.441402538302e-1 7.641660679960e-1 4.487204644587e-1 5.012647695288e-1 1.750589950906e-1 5.038515753458e-1 4.690888724359e-2 3.306228913143e-2 2.520070581082e-3 3.398492550101e-2 4.729063127090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998888153126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767221624146e-1 5.190094637978e-1 4.409622416202e-1 7.559729885793e-1 4.507984132082e-1 5.070880905239e-1 1.776870931664e-1 5.049088093643e-1 4.674234088731e-2 3.505746160158e-2 2.143175666759e-3 3.375253510818e-2 4.804337718766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996341950276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803670740772e-1 5.174018265333e-1 4.513477313814e-1 7.601584020115e-1 4.391199873552e-1 5.021410329627e-1 1.744328434301e-1 5.068962948908e-1 4.782811263728e-2 3.521595887508e-2 2.061477277136e-3 3.283131551361e-2 4.653989333084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001676357276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828248414301e-1 5.151550553427e-1 4.482272568685e-1 7.689366460227e-1 4.480540575169e-1 4.976085768195e-1 1.713344487157e-1 5.045581613036e-1 4.637912989781e-2 3.545636485078e-2 2.041102542861e-3 3.334907431202e-2 4.775164165266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997524023194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846361834903e-1 5.149816993257e-1 4.476836256532e-1 7.653906616074e-1 4.497928582489e-1 5.088676391255e-1 1.670829742393e-1 4.950889100848e-1 4.862565069567e-2 3.589118251227e-2 1.940537676955e-3 3.230312788531e-2 4.523897264863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000806214961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834978300450e-1 5.152597214319e-1 4.467298395753e-1 7.686929033409e-1 4.507620611163e-1 5.084772150331e-1 1.684194248994e-1 4.951036934165e-1 4.877223496993e-2 3.593471901251e-2 1.707479717478e-3 3.201832808953e-2 4.543076431316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991833717397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766126635226e-1 5.184257444703e-1 4.494931133000e-1 7.471396012163e-1 4.428967146556e-1 5.060756483232e-1 1.866370485985e-1 4.988211915220e-1 4.908518427686e-2 3.586658405703e-2 2.910485937200e-3 3.202533661344e-2 4.584440090375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013360537206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916116808237e-1 5.105755632397e-1 4.748059858462e-1 7.515610904356e-1 4.413247065833e-1 4.692141749763e-1 1.906259080064e-1 5.218099656807e-1 4.585358697945e-2 2.533843760371e-2 6.598096233436e-3 3.548792635659e-2 4.855341444135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998873843966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774710370377e-1 5.184407022658e-1 4.445602289259e-1 7.612298953776e-1 4.462750545743e-1 5.036279093021e-1 1.751391551732e-1 5.059625972326e-1 4.733733599721e-2 3.340464968936e-2 1.944260834305e-3 3.597108977478e-2 4.750992778155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994142118685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795237839983e-1 5.186772251089e-1 4.495387456812e-1 7.467530495876e-1 4.467022576203e-1 4.988976646242e-1 1.829608900760e-1 5.071270407739e-1 4.703207071764e-2 3.246080361867e-2 3.902439650882e-3 3.326905002688e-2 4.729709720021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016045170465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991149287441e-1 5.051153483554e-1 4.912041619361e-1 7.444653172418e-1 4.468565411001e-1 4.551911613043e-1 1.975024658869e-1 5.152946207175e-1 4.538979062679e-2 2.502924014950e-2 8.610098544307e-3 3.483564175418e-2 4.743585410413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994140551483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758683937988e-1 5.194321279942e-1 4.446722870286e-1 7.458206135708e-1 4.392336938070e-1 5.096463208645e-1 1.865510705560e-1 5.055589613665e-1 4.881514845400e-2 3.665410966060e-2 2.846045646453e-3 3.297001243540e-2 4.607176629991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992391154718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753430562022e-1 5.213741866668e-1 4.409727408031e-1 7.491487072228e-1 4.443268866295e-1 5.059418057585e-1 1.793359665204e-1 5.113249260729e-1 4.766213762143e-2 3.263182142224e-2 2.568394819678e-3 3.384826102979e-2 4.791226394896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998006948551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756809872595e-1 5.197978487302e-1 4.500659432676e-1 7.504226934810e-1 4.398677289998e-1 5.007768099925e-1 1.797942921137e-1 5.129842354584e-1 4.709983834269e-2 3.226363120761e-2 2.739788138208e-3 3.869257061462e-2 4.782058094499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026055027982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056538008218e-1 5.002100557732e-1 4.780671272215e-1 7.773386086515e-1 4.538602948057e-1 4.650945341163e-1 1.766875306264e-1 5.072684264587e-1 4.581187049102e-2 2.654909872328e-2 6.318394606709e-3 3.527105200615e-2 4.792423368009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997876643237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780824068958e-1 5.185436816471e-1 4.433112965012e-1 7.578125929898e-1 4.438812148075e-1 5.066662466721e-1 1.777728356277e-1 5.078574290006e-1 4.722991876130e-2 3.449369446104e-2 1.877782097051e-3 3.272747832101e-2 4.762006545473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995491174040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811444266344e-1 5.166462224642e-1 4.438484632391e-1 7.614187769338e-1 4.441681409241e-1 5.059025131035e-1 1.749855625514e-1 5.048440597602e-1 4.776472148208e-2 3.350224784630e-2 2.247998714960e-3 3.222792755889e-2 4.679011282740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003292495241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819507941957e-1 5.159754721186e-1 4.524589038089e-1 7.533474166361e-1 4.454400950133e-1 5.021405332648e-1 1.774940987530e-1 5.057594972486e-1 4.821064592300e-2 3.345891532889e-2 2.944219582754e-3 3.742076382527e-2 4.669113954194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023012907172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030077494966e-1 5.036845201959e-1 4.815799947491e-1 7.588827181931e-1 4.540029852209e-1 4.637066155284e-1 1.867916219305e-1 5.103440067703e-1 4.534814858734e-2 2.548066944763e-2 7.198918341972e-3 3.506690223108e-2 4.791805647909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996922472119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785794616997e-1 5.179669233436e-1 4.472105743803e-1 7.540126233310e-1 4.454066619168e-1 5.069880060862e-1 1.788610640832e-1 5.026571443048e-1 4.838423130551e-2 3.518823146405e-2 2.843422006602e-3 3.249288970827e-2 4.633123848913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993297411230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804019287410e-1 5.179542387880e-1 4.438623194172e-1 7.590733345557e-1 4.447476007999e-1 5.044433317805e-1 1.720696466486e-1 5.084721288099e-1 4.689982915728e-2 3.295141491634e-2 1.943710314021e-3 3.262439136448e-2 4.785353593728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993595655622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766528850351e-1 5.196587741454e-1 4.461046982791e-1 7.521684901586e-1 4.434338634749e-1 5.017578528902e-1 1.801318350093e-1 5.088565693154e-1 4.755586175111e-2 3.287740086309e-2 3.262609605944e-3 3.399194948292e-2 4.714286561129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995142476837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764147818724e-1 5.181864693020e-1 4.550390138010e-1 7.484355314659e-1 4.450308750376e-1 4.974164250261e-1 1.878054088029e-1 4.998071656977e-1 4.832513694427e-2 3.568376593982e-2 4.320217915222e-3 3.309240167260e-2 4.558528335922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010632217800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905464993618e-1 5.106747521185e-1 4.688011384749e-1 7.603883512905e-1 4.419698316486e-1 4.720618143467e-1 1.847832666284e-1 5.200255653068e-1 4.600956477352e-2 2.610166472080e-2 6.042869934836e-3 3.472348204083e-2 4.850341715384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996819238139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774202396556e-1 5.187943066981e-1 4.437806185005e-1 7.531256331209e-1 4.489748433561e-1 5.084031709560e-1 1.781052299337e-1 5.026990029419e-1 4.794727506742e-2 3.434116105834e-2 2.662528924540e-3 3.410305706450e-2 4.646217086177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997321275850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795884094486e-1 5.179381876734e-1 4.444754260821e-1 7.656289208230e-1 4.484110394490e-1 5.071651366054e-1 1.709390396065e-1 5.005797179993e-1 4.833337802001e-2 3.390952840918e-2 1.863871612841e-3 3.200708400363e-2 4.648153611736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001211045512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765478584155e-1 5.193903379953e-1 4.528005083062e-1 7.579893613648e-1 4.459032171605e-1 4.938074154944e-1 1.812078626400e-1 5.061593901200e-1 4.620696436448e-2 3.553683575816e-2 3.156916186528e-3 3.442821122147e-2 4.807616648479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001955056899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838200314237e-1 5.151193288622e-1 4.471132663583e-1 7.613956094473e-1 4.516206195653e-1 4.974473741632e-1 1.746344526371e-1 5.042043435132e-1 4.642135151867e-2 3.359363530079e-2 2.592260357601e-3 3.610996357941e-2 4.788282017270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994616752221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761740920824e-1 5.195668342647e-1 4.424864555816e-1 7.499703267560e-1 4.396306533646e-1 5.101068711700e-1 1.812185140928e-1 5.074466551764e-1 4.855049662948e-2 3.438344942179e-2 2.433585579721e-3 3.598348284728e-2 4.666533525404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016963457345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932996918376e-1 5.101954733168e-1 4.409360533961e-1 7.583215079637e-1 4.782595158220e-1 5.114759369356e-1 1.862853911125e-1 4.763539136969e-1 4.789541352196e-2 3.422566341821e-2 6.036583774849e-3 2.663728310418e-2 4.704102944479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983520564153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888174263900e-1 5.880413241300e-1 3.810396669520e-1 5.761157313226e-1 3.992282299537e-1 5.521184916259e-1 2.971506928069e-1 5.183376802361e-1 5.010201419792e-2 6.200959446137e-2 6.479126062315e-2 5.270648260404e-2 5.306196884950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016587020058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891842510024e-1 5.120346891932e-1 4.724447945667e-1 7.596328531236e-1 4.459541547751e-1 4.731699388896e-1 1.842125952221e-1 5.152524881396e-1 4.604151315055e-2 2.542350799299e-2 5.858637387945e-3 3.877028241933e-2 4.860731419490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015720673776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905332395925e-1 5.124679244084e-1 4.749409982216e-1 7.602275819115e-1 4.342498794293e-1 4.725523863039e-1 1.783803938637e-1 5.268552795168e-1 4.644843797725e-2 2.597322558110e-2 4.694425261310e-3 3.918364242476e-2 4.921325928402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980833010683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895598159990e-1 5.865648925211e-1 3.894289385903e-1 5.867763206793e-1 3.820755418001e-1 5.469248561777e-1 2.936977551036e-1 5.240348542985e-1 5.167415838979e-2 5.912397305890e-2 6.085090260453e-2 5.629870381075e-2 5.382229764894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014351751641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949597175865e-1 5.080568770839e-1 4.396927638488e-1 7.595236580179e-1 4.692942720716e-1 5.125295395021e-1 1.862696899185e-1 4.830878771818e-1 4.753318052282e-2 3.355101679189e-2 5.447052806405e-3 2.736137712871e-2 4.704472918023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011361450866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906125517856e-1 5.097328896002e-1 4.576209854828e-1 7.618631922875e-1 4.443746223685e-1 5.043577802828e-1 1.838199683300e-1 4.965991825747e-1 4.908078181690e-2 3.190017304980e-2 5.760664325948e-3 2.941116853457e-2 4.622749042700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995871712078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750924324667e-1 5.206028793738e-1 4.366512576921e-1 7.531601445162e-1 4.519142240997e-1 5.083192653621e-1 1.770803672221e-1 5.076776618954e-1 4.634643885363e-2 3.387545121589e-2 2.285575057981e-3 3.398551681880e-2 4.888049750342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994810427104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759193269676e-1 5.193018201965e-1 4.365791401440e-1 7.566602479054e-1 4.529449455831e-1 5.081692646323e-1 1.763878088143e-1 5.047106456933e-1 4.600526681698e-2 3.396551999558e-2 2.576822458839e-3 3.304920562752e-2 4.854041226877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016853622803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976270857474e-1 5.086347126760e-1 4.643079184728e-1 7.557640386110e-1 4.485581102730e-1 5.093128115068e-1 1.806981013856e-1 4.884768474510e-1 5.022351497366e-2 3.445779746995e-2 4.651883582698e-3 2.840402741661e-2 4.573677323627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037066973028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082879445875e-1 5.061275496422e-1 4.691088050373e-1 7.632125089046e-1 4.955853930248e-1 4.995054063072e-1 1.792726039611e-1 4.545621337518e-1 4.919236336463e-2 3.013316109439e-2 1.125807299182e-2 2.492504081923e-2 4.589598954155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977740826198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894786804436e-1 5.897898874738e-1 3.895694007676e-1 5.697720232969e-1 3.968006212972e-1 5.195815977807e-1 2.856896187807e-1 5.575175916869e-1 5.300221213234e-2 5.094436900632e-2 6.389269179042e-2 6.263348842783e-2 4.906864331418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994653779722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973865959424e-1 5.847985133324e-1 3.955918307533e-1 5.867507780939e-1 3.991196760089e-1 5.080475153353e-1 2.928121869880e-1 5.465638279966e-1 5.685433392163e-2 5.837883544297e-2 5.839874962422e-2 6.156034742671e-2 4.839058885584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023400306683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004791313304e-1 5.074107173748e-1 4.641197428224e-1 7.512209115663e-1 4.581421761146e-1 5.037490604519e-1 1.849886042166e-1 4.880355041321e-1 4.970350413119e-2 3.360293265244e-2 5.142322053061e-3 2.993457058365e-2 4.687112925366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990139506002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974851844222e-1 5.822341219986e-1 3.976721847986e-1 5.969967065482e-1 3.811082979293e-1 5.378263950611e-1 2.941620429965e-1 5.224249480201e-1 5.243943307907e-2 5.706351043635e-2 5.705579908992e-2 5.906932744938e-2 5.460155417305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974094051172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885731615053e-1 5.889535637048e-1 3.894910172415e-1 5.487649389536e-1 4.134097764318e-1 5.427089580455e-1 3.047984271696e-1 5.144982822490e-1 4.677420384147e-2 6.270205940833e-2 6.848853332413e-2 5.176241674223e-2 5.316871255457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022293256501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022073951913e-1 5.036413390609e-1 4.720407059959e-1 7.618188651857e-1 4.549120076650e-1 4.715002299767e-1 1.853396299912e-1 5.079793949366e-1 4.594678873292e-2 2.617205954581e-2 6.411749706451e-3 3.555406759090e-2 4.876902292144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993493358242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791631158331e-1 5.174554726597e-1 4.582542957700e-1 7.520045039101e-1 4.405419338875e-1 4.922262534969e-1 1.816740774503e-1 5.072607490857e-1 4.753806678382e-2 3.061218753231e-2 3.892359378058e-3 3.635626350549e-2 4.651407894856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978366969596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876811212675e-1 5.906207332166e-1 3.830712709514e-1 5.667669320347e-1 4.137637185314e-1 5.482588362516e-1 2.891784521959e-1 5.198955756539e-1 4.707139541800e-2 6.152411887151e-2 6.565613791107e-2 5.059283172127e-2 5.428584557120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995984902983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026488160602e-1 5.797854024455e-1 4.039351264296e-1 5.908042503501e-1 3.947525688886e-1 5.312734114831e-1 2.956871912971e-1 5.162281198847e-1 5.113109720861e-2 5.740027964725e-2 5.969887166132e-2 5.856195830028e-2 5.407780932655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018974306727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017629670794e-1 5.038604754745e-1 4.984482658467e-1 7.501970440240e-1 4.507517322862e-1 4.461605978277e-1 1.940870925890e-1 5.131990491004e-1 4.491408887004e-2 2.394945086630e-2 8.558513003292e-3 3.569591877413e-2 4.738911098506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996115289320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836942644274e-1 5.167020428459e-1 4.498165748747e-1 7.542589040845e-1 4.520940269146e-1 4.966482920465e-1 1.781399332823e-1 5.017191932363e-1 4.694467131797e-2 3.203812330818e-2 3.460439998912e-3 3.353968611351e-2 4.705913686917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975028659647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840778652151e-1 5.912793781243e-1 3.941434371826e-1 5.645811030062e-1 3.940276648077e-1 5.441325056560e-1 2.977825813631e-1 5.251151928215e-1 4.856933039029e-2 5.893407498045e-2 6.597414859280e-2 5.375241509371e-2 5.265896241351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028486492227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031213283283e-1 5.081464600290e-1 4.392337417514e-1 7.634978108842e-1 5.082530984078e-1 5.152897626373e-1 1.792210105042e-1 4.514865714482e-1 4.854786228654e-2 3.139296229584e-2 1.057558368670e-2 2.364341710966e-2 4.607688285739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993290276186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775827922733e-1 5.178076355996e-1 4.544874398538e-1 7.432606721309e-1 4.377932537328e-1 5.051408034873e-1 1.896317315683e-1 5.009944312948e-1 4.948130400807e-2 3.544898286974e-2 3.649801901194e-3 3.269710571812e-2 4.531432174824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990475877060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765005521909e-1 5.198632612841e-1 4.463926346081e-1 7.511466298990e-1 4.445423020527e-1 5.039823047332e-1 1.785921356700e-1 5.055045260809e-1 4.759798371515e-2 3.323177117326e-2 3.140884731239e-3 3.325441150796e-2 4.672647941302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035421246910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144976264905e-1 4.995103404526e-1 4.635943547296e-1 7.552909010737e-1 4.836048080820e-1 4.987688711583e-1 1.938043386788e-1 4.660387844424e-1 4.852549438493e-2 2.835207604061e-2 1.143428722457e-2 2.673190898499e-2 4.526745516719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983131406141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.841811405999e-1 5.882457877741e-1 3.924231232545e-1 5.788496754239e-1 3.931697018130e-1 5.378335777405e-1 3.044324094161e-1 5.156562934399e-1 5.032527537447e-2 6.218664216774e-2 6.100209641846e-2 5.881834427927e-2 5.600733843888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021779308392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027632570400e-1 5.043236363409e-1 4.752416872830e-1 7.527653595026e-1 4.563239891108e-1 4.677961046935e-1 1.907843339305e-1 5.089714469541e-1 4.561071714822e-2 2.590959296643e-2 6.893927984993e-3 3.572455064224e-2 4.867070479445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018323789638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967043041731e-1 5.066050070313e-1 4.670304660748e-1 7.524659982837e-1 4.516989548588e-1 4.909119564956e-1 1.960830451454e-1 4.943086434871e-1 4.791138306121e-2 3.010747909619e-2 7.367036815344e-3 3.140853224440e-2 4.572098287062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011772239349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912398244690e-1 5.093672432330e-1 4.590004210307e-1 7.537442837550e-1 4.439359241521e-1 4.960369082702e-1 1.957778272423e-1 4.989119680162e-1 4.811146240862e-2 3.093805334104e-2 7.013957980616e-3 3.139250394000e-2 4.630186151011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993351311744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959663396834e-1 5.808033684135e-1 3.919354927148e-1 5.932639037856e-1 3.982522429786e-1 4.807620541975e-1 2.971315278855e-1 5.664899322258e-1 5.470309995988e-2 5.242774229682e-2 6.356327852285e-2 6.565374808773e-2 5.239858099176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994295200937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033477524265e-1 5.780981546203e-1 4.024382478230e-1 5.901419322970e-1 4.040081863617e-1 4.732164006442e-1 2.998448201933e-1 5.582020286317e-1 5.438594144022e-2 5.102332834068e-2 6.412734282188e-2 6.471042664539e-2 5.075063869088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007637365645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894298097565e-1 5.114796074618e-1 4.563243018156e-1 7.497702412278e-1 4.389627932184e-1 5.000862673062e-1 1.961200037645e-1 5.003246209537e-1 4.895708614504e-2 3.226772698614e-2 6.479988072395e-3 3.123158230177e-2 4.620333663501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017128119624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891637345510e-1 5.119344722266e-1 4.650882332673e-1 7.630232198696e-1 4.427775414082e-1 4.809085837969e-1 1.816873856540e-1 5.202343147695e-1 4.649567732960e-2 2.616980660334e-2 4.657111150759e-3 3.596322577661e-2 4.902481322078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998339160229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746064098988e-1 5.208084938996e-1 4.315424446536e-1 7.552134687515e-1 4.465404870069e-1 5.126682554119e-1 1.798126525951e-1 5.090438600161e-1 4.732105345905e-2 3.432197582243e-2 2.374839429325e-3 3.553804866970e-2 4.854717061468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995778771877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763283011803e-1 5.202180242519e-1 4.460986144777e-1 7.512503258515e-1 4.440042525035e-1 5.005393433757e-1 1.815024172819e-1 5.083742076385e-1 4.677303892146e-2 3.393315603475e-2 3.478072889779e-3 3.487167094668e-2 4.840734652330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016374654332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933173273025e-1 5.099627914729e-1 4.671877713512e-1 7.608867119625e-1 4.416829521060e-1 4.791683717302e-1 1.813593336754e-1 5.207088594012e-1 4.613643256161e-2 2.628399061564e-2 4.853388280471e-3 3.580252739454e-2 4.902419647797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995107077520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727763740684e-1 5.218863434048e-1 4.454292316217e-1 7.512902997585e-1 4.408044465879e-1 5.103953681020e-1 1.786526476235e-1 5.084743935899e-1 4.842204125467e-2 3.427965241238e-2 2.244078401936e-3 3.353298308550e-2 4.691921760885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992455477605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749597642159e-1 5.203201153787e-1 4.469304719924e-1 7.514852405224e-1 4.335699214923e-1 5.034507463770e-1 1.788878493789e-1 5.175829244813e-1 4.767377801672e-2 3.313787457890e-2 2.391012748355e-3 3.452952354050e-2 4.753625488181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996907458603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763051859044e-1 5.186906167850e-1 4.465164167474e-1 7.608265305951e-1 4.398194028113e-1 5.040815355014e-1 1.752852194315e-1 5.104996240068e-1 4.722410573925e-2 3.308507695970e-2 1.810566012171e-3 3.519327898501e-2 4.756989912427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998639350358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792420183624e-1 5.178558319933e-1 4.450398202095e-1 7.620923306726e-1 4.435385173614e-1 5.062419669000e-1 1.728173053721e-1 5.083016677472e-1 4.696819986630e-2 3.282160217471e-2 1.743052396896e-3 3.430035330751e-2 4.767668399386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020218266145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955046083728e-1 5.083776836742e-1 4.662520671796e-1 7.627304949996e-1 4.485248003603e-1 5.033873557980e-1 1.795196838651e-1 4.911106771438e-1 5.017541971089e-2 3.494913751567e-2 4.883342635628e-3 2.878592684036e-2 4.601706804922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993574170804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742714313419e-1 5.199069130039e-1 4.370925494019e-1 7.526886769445e-1 4.511697214739e-1 5.113305125479e-1 1.818739513206e-1 5.000338552764e-1 4.734925155102e-2 3.545518718308e-2 2.974162259137e-3 3.201708973332e-2 4.741086876599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016893615369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980422493086e-1 5.065364267436e-1 4.556661476549e-1 7.462757393264e-1 4.797426785715e-1 5.057252180747e-1 1.939211144055e-1 4.695727330500e-1 4.743965834368e-2 3.225105397649e-2 7.741908527585e-3 2.807201321559e-2 4.590667417087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999434283747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034516025236e-1 5.781764081414e-1 3.986719264559e-1 6.013584693738e-1 3.966845626758e-1 5.064239638389e-1 2.939587158723e-1 5.386897769266e-1 5.858073000774e-2 6.163496180157e-2 5.649499602971e-2 5.622879598767e-2 4.907937411166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019915313977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892885038068e-1 5.144049253504e-1 4.735462964509e-1 7.533418066513e-1 4.698874938729e-1 4.920420867382e-1 1.870411138123e-1 4.780210679346e-1 4.810189704397e-2 3.335747278162e-2 7.497772247746e-3 2.683054162489e-2 4.655433566089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978259852780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884796191085e-1 5.911159809331e-1 4.167541249741e-1 5.530954019825e-1 3.868030549325e-1 5.070338435086e-1 2.971750663091e-1 5.575103239608e-1 5.156273105672e-2 4.741421285708e-2 6.973729835343e-2 6.513517046828e-2 4.644302433525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990362236511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990642988913e-1 5.815243150717e-1 3.899133305473e-1 6.038555678342e-1 3.933976608249e-1 5.145779222927e-1 2.887323180049e-1 5.408705123007e-1 5.924599840320e-2 6.302546135703e-2 5.297429755690e-2 5.373921371309e-2 4.944133971321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016415382937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988385693197e-1 5.056102875895e-1 4.546949341099e-1 7.508872214369e-1 4.817729277456e-1 5.064171415422e-1 1.916104314232e-1 4.656031255401e-1 4.748377906060e-2 3.315744348723e-2 7.628338940733e-3 2.728398150633e-2 4.542720123530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993944629398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842283053439e-1 5.160918603272e-1 4.527160639027e-1 7.618592914831e-1 4.432377218039e-1 4.981010191926e-1 1.712748220495e-1 5.059993870178e-1 4.725705757859e-2 3.151549846911e-2 2.299416453046e-3 3.225905020748e-2 4.710513556890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991212554185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785620948527e-1 5.185596353021e-1 4.399036888668e-1 7.504532950399e-1 4.498883644831e-1 5.054261938687e-1 1.814716829865e-1 5.032283300388e-1 4.595830260381e-2 3.266518325452e-2 3.000402563844e-3 3.336401975497e-2 4.873136056943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995555105461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798574364744e-1 5.185419562730e-1 4.407468547053e-1 7.487010492305e-1 4.553216894013e-1 5.051209726654e-1 1.811235471629e-1 5.018838699060e-1 4.572570646380e-2 3.312782737266e-2 3.763574145327e-3 3.314578780036e-2 4.849483386014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994560049544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767480950663e-1 5.190712431255e-1 4.492667372880e-1 7.542404349590e-1 4.366131845255e-1 5.072795139680e-1 1.776748580103e-1 5.086329864078e-1 4.815056097366e-2 3.337420664746e-2 2.667514650918e-3 3.382393908585e-2 4.701677483615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995176505306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819821883190e-1 5.166376659410e-1 4.467852780189e-1 7.613761931749e-1 4.490604206925e-1 5.006521398295e-1 1.723785301048e-1 5.048113489351e-1 4.661446251729e-2 3.263029449114e-2 2.107856940808e-3 3.238586095221e-2 4.775426538917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995565988133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815663694352e-1 5.173110691953e-1 4.460740951265e-1 7.593015707478e-1 4.482968105795e-1 5.057599626645e-1 1.729204157913e-1 5.034262455061e-1 4.729930239470e-2 3.211374792607e-2 1.916664921612e-3 3.235016952899e-2 4.722956431544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995083509032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799734854444e-1 5.171695088097e-1 4.501871883868e-1 7.543597984661e-1 4.466518695167e-1 5.012748940680e-1 1.803164202624e-1 5.019224101129e-1 4.753937847485e-2 3.214866639854e-2 3.310947306393e-3 3.367008736030e-2 4.655885442528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017960252318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010983900101e-1 5.056394607307e-1 4.791061117769e-1 7.508645629353e-1 4.476801756026e-1 4.664742898471e-1 1.887092307407e-1 5.159732048962e-1 4.554621313073e-2 2.499755959588e-2 6.625983296353e-3 3.671105914732e-2 4.853401060812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997040697034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776538526537e-1 5.191260681741e-1 4.430823001248e-1 7.562354085122e-1 4.487241521746e-1 5.069232267473e-1 1.776326737925e-1 5.030209850779e-1 4.800419888625e-2 3.352624621218e-2 2.529964944409e-3 3.375908680863e-2 4.682253292516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994380680865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812200714320e-1 5.170376173431e-1 4.502074400244e-1 7.563191623633e-1 4.421036731672e-1 5.015330681622e-1 1.772026261931e-1 5.047733173770e-1 4.785461757372e-2 3.343622598947e-2 2.931342646179e-3 3.310652630831e-2 4.665499228464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020071799455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004730630595e-1 5.062214312813e-1 4.537942022868e-1 7.583976631623e-1 4.783053136879e-1 4.985766261235e-1 1.849781607574e-1 4.778253266624e-1 4.706610787445e-2 3.241991768767e-2 6.146711725918e-3 2.885410431300e-2 4.701317083301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994108498583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943650314668e-1 5.853997441353e-1 3.874953130704e-1 5.912744284136e-1 4.031325411321e-1 5.419291510157e-1 2.920859756410e-1 5.135096849712e-1 5.025485603993e-2 6.287257453302e-2 5.770938733742e-2 5.821359791353e-2 5.586621291303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997094869882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748828849910e-1 5.207626108228e-1 4.547295523392e-1 7.608362528984e-1 4.439186423265e-1 4.930491923491e-1 1.779078478831e-1 5.048639112181e-1 4.728307099816e-2 3.381699716069e-2 2.395560022861e-3 3.528551085538e-2 4.736283601702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007474290416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879060923409e-1 5.137189822863e-1 4.704805664912e-1 7.520386785965e-1 4.434654549345e-1 4.712514386869e-1 1.865873352060e-1 5.202552849793e-1 4.576501754028e-2 2.521740586173e-2 6.435713007524e-3 3.544826151205e-2 4.890405897298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973055558894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933023190229e-1 5.881517549374e-1 3.989937865847e-1 5.714794744200e-1 3.854590624666e-1 5.449331077455e-1 2.840941841356e-1 5.293807887003e-1 4.975190493006e-2 5.602059104018e-2 6.446511986161e-2 5.605367115794e-2 5.096979389116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037442555499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164083369330e-1 4.972439033683e-1 4.758300769847e-1 7.710965469810e-1 4.706329048378e-1 4.680197276321e-1 1.822071369475e-1 4.956393815846e-1 4.637772980359e-2 2.660044610922e-2 9.536008402051e-3 2.967591803874e-2 4.817443787685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022858224079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934920680017e-1 5.103385421091e-1 4.509431817942e-1 7.679552340370e-1 4.735920650791e-1 4.989985801558e-1 1.770234981298e-1 4.847662837448e-1 4.701894495870e-2 3.681156885838e-2 5.508838896508e-3 2.848748345294e-2 4.792193486067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006048790854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816248767940e-1 5.145811897983e-1 4.463792726437e-1 7.734556300612e-1 4.544004945916e-1 4.987950014027e-1 1.733721603532e-1 4.977111428803e-1 4.638438290121e-2 3.418461213000e-2 1.918798722713e-3 3.557002728813e-2 4.767120128641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999605936065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781728491713e-1 5.172139721850e-1 4.477956269122e-1 7.519324377744e-1 4.502893473724e-1 4.977746402775e-1 1.839148884677e-1 5.042540887561e-1 4.671858757483e-2 3.477542444594e-2 3.048613852535e-3 3.610989469006e-2 4.760556458538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993451896129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756764156030e-1 5.204615440778e-1 4.449558174717e-1 7.501839141945e-1 4.415832304679e-1 5.104409420110e-1 1.800178540020e-1 5.037858462728e-1 4.899809679393e-2 3.377816882271e-2 2.395119855566e-3 3.479846493104e-2 4.637648162525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982300585859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902497487388e-1 5.869306155898e-1 3.863279464917e-1 5.880318777219e-1 3.896667962871e-1 5.490392497510e-1 2.882691880033e-1 5.223267197808e-1 5.068638357171e-2 6.025861893354e-2 6.026471408051e-2 5.653902504243e-2 5.370970186608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982573734952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913714479253e-1 5.868984328173e-1 3.867158584596e-1 5.811553772491e-1 3.943960400220e-1 5.476406307389e-1 2.903971648220e-1 5.225308994232e-1 5.000981398442e-2 6.022662603171e-2 6.320207327879e-2 5.518145808359e-2 5.284791211595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011330344816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915714030416e-1 5.114080573578e-1 4.631208822452e-1 7.595681349160e-1 4.412168993470e-1 4.779865694038e-1 1.818338171091e-1 5.231056491654e-1 4.655307198966e-2 2.598498663854e-2 4.934942603718e-3 3.515002640311e-2 4.889590459521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997233807466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767796196549e-1 5.187880080558e-1 4.470950772913e-1 7.544189668616e-1 4.450739518054e-1 5.059362562449e-1 1.785371422709e-1 5.061373666832e-1 4.788863199905e-2 3.325083433226e-2 2.382669398638e-3 3.411707069827e-2 4.682821216953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997628746649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791307184346e-1 5.183384101735e-1 4.422021401010e-1 7.587998765352e-1 4.445650207548e-1 5.077247463597e-1 1.753562572733e-1 5.078251526525e-1 4.717936590965e-2 3.315628682898e-2 1.861158925221e-3 3.349176925397e-2 4.799784344663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013113841391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912722976754e-1 5.103677964458e-1 4.402849783051e-1 7.577988405085e-1 4.713839136822e-1 5.142627902768e-1 1.834342685649e-1 4.828669375418e-1 4.799965182809e-2 3.361191097401e-2 5.117541123061e-3 2.766327960124e-2 4.704963486414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995148809182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768542741428e-1 5.196895812341e-1 4.481067939512e-1 7.540924586409e-1 4.409459144454e-1 5.093229228052e-1 1.764972863070e-1 5.049325877965e-1 4.852826852100e-2 3.386056251326e-2 2.389179366757e-3 3.336609603004e-2 4.656288342803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993688276516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818373428042e-1 5.175746807889e-1 4.412730853841e-1 7.535201120941e-1 4.510272319578e-1 5.033153398714e-1 1.773096434425e-1 5.043949150664e-1 4.563557686688e-2 3.300310390444e-2 3.100975552317e-3 3.281222243547e-2 4.888404634778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976835664392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918439768397e-1 5.858310071549e-1 4.216857391801e-1 5.600137348812e-1 3.909388494858e-1 4.971376148846e-1 2.952102317273e-1 5.571715144032e-1 5.160203730708e-2 4.701777795717e-2 6.839332688602e-2 6.294910821487e-2 4.704074546982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016534212116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938648306176e-1 5.102326165363e-1 4.601310315977e-1 7.506293207611e-1 4.643705916430e-1 5.025187552892e-1 1.884857901402e-1 4.843758692678e-1 4.752936680413e-2 3.230362644407e-2 7.054554841587e-3 2.835318460653e-2 4.668467356671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998040776350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757246129685e-1 5.197604297022e-1 4.435433533549e-1 7.592890041638e-1 4.436193115708e-1 5.072129315974e-1 1.754682411491e-1 5.090815304809e-1 4.755323966904e-2 3.470761918148e-2 1.696745533435e-3 3.273242145489e-2 4.765133552363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001990375985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786378757799e-1 5.169121671833e-1 4.471431243456e-1 7.637900791947e-1 4.421081043886e-1 5.061645367777e-1 1.770511662402e-1 5.051165255797e-1 4.823603636144e-2 3.548461134837e-2 2.071653277859e-3 3.290189216626e-2 4.637260334123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996331064546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765897056007e-1 5.187105640655e-1 4.381914219832e-1 7.545824810143e-1 4.495475985725e-1 5.121557860673e-1 1.794622498778e-1 5.010045126233e-1 4.753886250501e-2 3.593998729600e-2 2.693250037068e-3 3.274602129086e-2 4.716862361256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018958302435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953651096666e-1 5.069760279611e-1 4.636359544569e-1 7.670461622137e-1 4.499830311508e-1 5.028393415615e-1 1.807997422529e-1 4.887101408349e-1 4.946065255025e-2 3.336850559541e-2 5.780035125252e-3 2.943008760837e-2 4.556351145733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002314074123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820888372325e-1 5.164618437483e-1 4.510637287541e-1 7.615402917626e-1 4.422647514898e-1 5.071168699991e-1 1.734334974143e-1 5.021797001655e-1 4.923903397240e-2 3.655918103862e-2 2.005239366548e-3 3.288811778133e-2 4.547298139838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999673615602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758202301629e-1 5.195509665116e-1 4.462439135633e-1 7.607833575008e-1 4.497525850326e-1 5.030027930787e-1 1.736561161984e-1 5.056323383103e-1 4.710195663280e-2 3.594314777189e-2 1.831091204557e-3 3.262874170657e-2 4.772637792759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014034215819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923031115880e-1 5.101525389758e-1 4.417853266979e-1 7.511386676200e-1 4.740439680485e-1 5.122566732534e-1 1.876299870689e-1 4.821695934813e-1 4.770414856395e-2 3.383576616758e-2 6.161152438454e-3 2.766838571935e-2 4.718489619619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998833990695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798003866953e-1 5.175301860136e-1 4.406527239241e-1 7.599880087515e-1 4.459168667668e-1 5.073457551827e-1 1.752332904137e-1 5.080569179041e-1 4.676177818306e-2 3.351697661518e-2 1.898564962519e-3 3.380665050721e-2 4.832588477540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996262170141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806146415814e-1 5.171062044675e-1 4.415443149464e-1 7.614258325422e-1 4.451311436645e-1 5.060957685006e-1 1.728320269037e-1 5.083193897477e-1 4.704592954373e-2 3.341714740572e-2 1.725879815359e-3 3.325163256131e-2 4.775225846073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998786297765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794573843077e-1 5.175514262294e-1 4.430668550449e-1 7.589405347317e-1 4.435850738734e-1 5.075868622630e-1 1.768220149127e-1 5.078642937718e-1 4.783683141845e-2 3.275963161853e-2 2.046399569502e-3 3.417763617205e-2 4.709135385204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990950185242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901368109893e-1 5.858209129042e-1 4.023175543485e-1 5.882170021055e-1 3.892621123592e-1 5.364317397032e-1 2.948068418002e-1 5.203384896436e-1 5.092871438925e-2 5.968933120849e-2 6.000243073171e-2 5.926545622788e-2 5.373278883109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974389339548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886723373283e-1 5.874900579068e-1 3.840915137468e-1 5.763847307007e-1 3.996397273131e-1 5.505291891861e-1 2.896406091398e-1 5.208632718965e-1 4.854521621837e-2 6.043901828095e-2 6.372088142794e-2 5.174077352445e-2 5.263201287825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016825494517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943895841707e-1 5.082973408086e-1 4.640872050791e-1 7.642741470529e-1 4.479617648459e-1 4.791923377121e-1 1.806668517568e-1 5.167197406494e-1 4.654516917390e-2 2.655422075128e-2 4.849479959407e-3 3.434213303028e-2 4.894551952676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995044211130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755999042978e-1 5.196122031109e-1 4.498242633692e-1 7.532468791356e-1 4.380188448359e-1 5.022713504544e-1 1.784384817011e-1 5.110829457703e-1 4.781071434278e-2 3.519513067714e-2 2.198559977693e-3 3.465440324666e-2 4.709053021025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023045433124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993504244383e-1 5.068113578471e-1 4.629739634703e-1 7.669011696047e-1 4.539902205193e-1 4.804901380439e-1 1.751481351964e-1 5.133304490074e-1 4.626856873803e-2 2.695668858250e-2 3.369157043861e-3 3.720256727008e-2 5.025259336180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016204286914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979455631285e-1 5.078625410635e-1 4.430440901183e-1 7.605576938173e-1 4.674533201878e-1 5.118460774696e-1 1.789422645835e-1 4.859948765623e-1 4.872241287792e-2 3.361539261303e-2 4.078303187549e-3 2.906504079794e-2 4.707671050645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997909975098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784957052688e-1 5.179183268977e-1 4.511608718099e-1 7.610020787527e-1 4.396998758364e-1 5.048079706988e-1 1.766821701628e-1 5.042561507943e-1 4.847310260864e-2 3.402544943884e-2 2.395267873497e-3 3.295971712195e-2 4.603328783379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998958515039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789686316445e-1 5.177514449619e-1 4.430866649292e-1 7.636891798671e-1 4.477365043254e-1 5.046152408416e-1 1.723117318625e-1 5.070468986040e-1 4.691437237005e-2 3.445183350296e-2 1.842279572692e-3 3.260352626450e-2 4.794020629297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984690311371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861808537640e-1 5.867053712624e-1 4.049965424214e-1 5.817439817239e-1 3.875884168730e-1 5.329355758824e-1 2.999797271100e-1 5.201965164859e-1 5.112032768353e-2 5.992401360242e-2 6.035469528990e-2 5.934615074319e-2 5.361813852933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013956732237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968719026785e-1 5.080370904952e-1 4.523188411682e-1 7.531218798201e-1 4.664976324875e-1 5.021020362789e-1 1.843331759078e-1 4.878235590243e-1 4.754573761518e-2 3.285080494454e-2 5.382335137437e-3 2.955719325644e-2 4.751454342247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991572824216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761436529231e-1 5.201595896235e-1 4.438484511734e-1 7.522858139774e-1 4.424035278008e-1 5.074025220253e-1 1.789844759400e-1 5.070041988120e-1 4.794868909197e-2 3.304516863690e-2 2.681987175919e-3 3.280755283950e-2 4.685719419658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992598833891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770553453566e-1 5.187638796663e-1 4.511275634541e-1 7.526038850961e-1 4.361005706130e-1 5.011143899473e-1 1.808476823487e-1 5.119684260496e-1 4.787023612439e-2 3.219719200253e-2 2.916380144830e-3 3.340870238035e-2 4.662458070755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016864523574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961095983016e-1 5.084326376295e-1 4.431285141013e-1 7.529729899724e-1 4.769115841498e-1 5.099894507617e-1 1.872333522925e-1 4.804681005093e-1 4.739131589524e-2 3.352784794624e-2 6.538392866928e-3 2.705235213893e-2 4.710838700884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976405602989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853802826443e-1 5.886916810901e-1 3.829336361413e-1 5.699734893062e-1 4.043133938307e-1 5.497534695096e-1 2.970916152974e-1 5.181757215061e-1 4.877354750883e-2 6.117911909165e-2 6.571848118546e-2 5.245944982140e-2 5.196171605584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015708072261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934211189777e-1 5.096634708294e-1 4.681882089798e-1 7.584237766171e-1 4.453185522708e-1 4.779976917219e-1 1.815435962288e-1 5.190343716334e-1 4.648306389493e-2 2.617466557079e-2 5.231025559969e-3 3.551235878577e-2 4.871617119006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997175550597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775045584958e-1 5.192191195323e-1 4.424682339204e-1 7.555553932557e-1 4.413838288373e-1 5.087997870743e-1 1.787476690931e-1 5.069378446614e-1 4.832411006852e-2 3.369528657837e-2 2.377618358417e-3 3.500232422423e-2 4.715977649707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994550359627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793718345045e-1 5.182189167297e-1 4.440966138075e-1 7.599962570257e-1 4.458572149570e-1 5.081197118269e-1 1.723427071672e-1 5.051867129564e-1 4.757138778407e-2 3.228213137845e-2 1.891719346017e-3 3.244419924301e-2 4.717095290091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998056514129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815696459688e-1 5.166515821702e-1 4.453942564820e-1 7.584072625094e-1 4.449006736239e-1 5.034725415556e-1 1.771023824322e-1 5.069420473114e-1 4.685351680932e-2 3.287228891065e-2 2.479087729456e-3 3.353132137447e-2 4.787990725149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999806396287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796064529742e-1 5.170656687379e-1 4.531829254950e-1 7.563412541561e-1 4.404558782147e-1 4.979665368647e-1 1.786904377506e-1 5.106279384739e-1 4.738162115724e-2 3.296147708755e-2 2.942053745838e-3 3.522269452399e-2 4.736145710491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018026824211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958663371356e-1 5.078310562629e-1 4.750473878295e-1 7.549938009850e-1 4.470090945371e-1 4.703258324200e-1 1.853959094988e-1 5.195059795954e-1 4.575115607321e-2 2.573353958333e-2 5.903223197870e-3 3.601280987908e-2 4.865069721370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994666264422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788643902397e-1 5.188178335731e-1 4.391597267091e-1 7.506131935480e-1 4.487358479942e-1 5.058148774972e-1 1.790197749954e-1 5.082179014116e-1 4.628848590191e-2 3.312967873576e-2 2.796327049951e-3 3.417432701379e-2 4.903389975187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995359966953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791623706415e-1 5.182298976124e-1 4.471148332930e-1 7.599520094593e-1 4.434542959619e-1 5.067284023522e-1 1.719720217802e-1 5.067630670190e-1 4.785575979403e-2 3.237291807350e-2 1.894895445406e-3 3.290493351033e-2 4.695456201039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998582389587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790868022116e-1 5.171477763351e-1 4.492636225077e-1 7.573005862592e-1 4.449660482291e-1 5.040673492163e-1 1.781400549878e-1 5.045339492791e-1 4.787062506140e-2 3.249691651479e-2 2.643858960802e-3 3.450620382147e-2 4.655859620288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997359056887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811270702426e-1 5.171006275362e-1 4.415310539661e-1 7.615903644100e-1 4.448489996352e-1 5.070687819217e-1 1.732079028361e-1 5.083033973803e-1 4.737740936741e-2 3.252008982749e-2 2.166504295350e-3 3.301729442882e-2 4.749956103917e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993681149025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208007920885e0 4.047402444534e-1 1.168037255186e0 1.138680028161e0 1.874236152340e0 1.455629825272e-1 7.561051903894e-2 -6.896540566774e-2 5.111017936470e-3 1.693062768670e-2 1.260409216511e-2 9.606550548663e-3 3.519163764906e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987659064048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203858077901e0 4.066356863594e-1 1.695193832280e0 1.130667363664e0 1.348484305720e0 -1.322525475640e-2 7.508312401765e-2 9.344939384127e-2 3.911401991637e-3 1.131888685218e-2 1.273100903489e-2 1.492136692334e-2 4.629870218275e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983152726372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201275283511e0 4.087548705208e-1 1.694961798020e0 1.126405384084e0 1.347833812804e0 -1.193564403353e-2 7.508065935069e-2 9.341663586466e-2 3.804785717504e-3 1.141864208027e-2 1.271530953165e-2 1.498636058719e-2 4.434828333566e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001965701592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222528834558e0 3.965201007521e-1 1.182080569957e0 1.141444345087e0 1.872790862313e0 1.348693479839e-1 7.505519975177e-2 -7.059638521921e-2 5.221179538337e-3 1.687161476903e-2 1.210805126497e-2 9.584770830943e-3 3.487210006024e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996012692555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227563223620e0 3.938656487662e-1 1.691968844964e0 1.137311050578e0 1.351398718073e0 -1.414336995515e-2 7.438058784714e-2 8.668979130114e-2 4.002356307487e-3 1.105574152172e-2 1.253447711851e-2 1.461553963729e-2 4.770082774842e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989658589236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209755690874e0 4.030767314801e-1 1.699881167484e0 1.125393016199e0 1.346126063550e0 -1.315812530689e-2 7.606705599669e-2 9.472806657491e-2 4.151665734487e-3 1.116737432416e-2 1.285401927889e-2 1.482423104437e-2 4.791632002003e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993656021778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225913817374e0 3.955871541025e-1 1.170654695353e0 1.137169950753e0 1.868638096485e0 1.402192635849e-1 7.536855893059e-2 -6.692067285435e-2 4.925547633894e-3 1.671244877727e-2 1.255855588598e-2 9.187692458317e-3 3.640913293176e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994133738850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221504576425e0 3.991867047211e-1 1.656314293497e0 1.124916048987e0 1.397802737390e0 -4.741541628731e-3 7.630064690935e-2 7.497763137784e-2 3.751665939487e-3 1.149243178551e-2 1.229679293430e-2 1.548208319213e-2 4.849667319141e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951522542304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161198388699e0 4.307251017138e-1 1.125736108861e0 1.112368246104e0 1.837245215479e0 1.888978446772e-1 8.739083822474e-2 -4.382803934404e-2 5.424737264721e-3 1.741393034570e-2 1.514781164326e-2 9.546310198268e-3 4.256048436724e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988622974485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212694648466e0 4.034242381941e-1 1.666306476408e0 1.121051610128e0 1.381309274170e0 -5.470086233491e-3 7.887704556664e-2 8.218974417154e-2 3.886193456944e-3 1.150920695181e-2 1.239593920319e-2 1.563375664313e-2 4.814927358936e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979845969282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202469503439e0 4.091531471441e-1 1.679770949973e0 1.116538051789e0 1.366793017244e0 -6.700222066156e-3 7.703229789628e-2 8.716015431438e-2 3.732771380891e-3 1.147227526094e-2 1.268279499677e-2 1.525089875018e-2 4.490329159420e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977955489611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192419371573e0 4.131953197928e-1 1.699116423683e0 1.115885121734e0 1.336497135732e0 -9.646465149371e-3 7.909883672935e-2 1.028537646322e-1 4.117992671488e-3 1.135371095727e-2 1.318178263526e-2 1.508295858505e-2 4.799536034132e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974554926936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196431848797e0 4.121525332219e-1 1.687524892948e0 1.111185989573e0 1.344825337028e0 -7.858643385825e-3 7.976930512769e-2 1.019590590575e-1 4.149590123101e-3 1.141577396913e-2 1.310474726869e-2 1.509250463661e-2 4.801988572009e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973128471968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189873821771e0 4.152003551555e-1 1.682545489968e0 1.106810738541e0 1.352338739761e0 -4.085894779133e-3 8.001364891695e-2 1.017044852095e-1 4.017845909231e-3 1.143599609826e-2 1.338748063568e-2 1.506697152850e-2 4.818793252907e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002211840242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236285981150e0 3.895382846475e-1 1.693926969457e0 1.138489856991e0 1.361759075136e0 -1.619617923282e-2 7.199499150566e-2 8.006660415630e-2 3.829474479690e-3 1.101803537625e-2 1.232339196140e-2 1.451544089693e-2 4.659913717833e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984989513812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210412630535e0 4.031718112782e-1 1.164814956895e0 1.129474869381e0 1.857632869232e0 1.535509841007e-1 7.758891181136e-2 -6.002997131996e-2 5.237435367842e-3 1.666672931103e-2 1.330003059313e-2 9.216570513250e-3 3.951686114354e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983492728669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207225547020e0 4.051639835591e-1 1.172085949270e0 1.125482565721e0 1.856379751770e0 1.525016662425e-1 7.791230977946e-2 -6.151024166919e-2 5.217456563534e-3 1.662981081021e-2 1.321679809607e-2 9.337519922929e-3 3.849611582942e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967810503917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181179440135e0 4.198205810044e-1 1.679631889009e0 1.116597602508e0 1.336043504200e0 -1.530270318555e-3 8.127181994213e-2 1.057837292822e-1 4.155752675532e-3 1.158497588882e-2 1.331025426329e-2 1.519744479280e-2 4.763780534154e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.706259772378e-3" y3="-2.292933826037e-2" z3="5.968227013426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191174058160e0" y3="6.893046330275e-1" z3="-5.612300606405e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167492697069e0" y3="2.132075246033e0" z3="-2.587859036786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.036459381976e-2" y3="2.889458731794e0" z3="6.660649123760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509349561573e0" y3="-1.145846636166e-2" z3="1.203055082035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267438805543e0" y3="6.811278724133e-1" z3="-1.779189389730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275069016610e0" y3="2.186069487196e0" z3="-1.100957059785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508897778419e0" y3="2.869146483669e0" z3="2.142983603346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941240172160e0" y3="9.793449734435e-3" z3="1.224588639542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701153335364e0" y3="7.170135863002e-1" z3="9.831846234124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680558155850e0" y3="2.139609724529e0" z3="1.085069028053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900589342223e0" y3="2.884522469663e0" z3="-1.105365557117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366254769540e0" y3="-2.369601887152e-2" z3="2.334397738884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170366191721e0" y3="6.825032933407e-1" z3="-1.865917686466e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194615002419e0" y3="2.132083895171e0" z3="-2.248160641018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391431941590e0" y3="2.870869677452e0" z3="1.201760297954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874855985759e0" y3="-2.129880555772e-2" z3="1.150835323723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631196371827e0" y3="6.772390130090e-1" z3="-1.788827283137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636950404668e0" y3="2.176678422075e0" z3="-7.190551510440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862325830306e0" y3="2.852260269811e0" z3="3.033728354159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229979880529e1" y3="-1.116143741269e-2" z3="2.391656656305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106127809992e1" y3="6.955317503751e-1" z3="2.146886739402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106147032502e1" y3="2.135787460705e0" z3="2.867028482196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226902865325e1" y3="2.859047190979e0" z3="2.747464161965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472383091801e1" y3="1.140542071989e-2" z3="1.290309181913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351736940587e1" y3="6.874162155234e-1" z3="1.361272889370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348325319205e1" y3="2.135064260671e0" z3="-7.860657306971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475603800298e1" y3="2.891983770729e0" z3="-8.712299901369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724793456119e1" y3="-1.711194653474e-2" z3="-2.468424583647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595192165967e1" y3="7.452196656884e-1" z3="-2.859091722327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599918646556e1" y3="2.162226157093e0" z3="2.672772697754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719314301052e1" y3="2.831305581378e0" z3="1.362772740928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969386475378e1" y3="1.788299805217e-2" z3="8.832536943889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846537203342e1" y3="7.361876320391e-1" z3="1.535488602780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842289279094e1" y3="2.109152200803e0" z3="6.296033278921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964534409648e1" y3="2.862407508223e0" z3="-1.485700052948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.394298974529e-2" y3="4.254921092929e0" z3="2.589630809149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234436243167e0" y3="4.965438765407e0" z3="2.640015923602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227849528956e0" y3="6.394113973102e0" z3="3.129545717993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.889260984336e-4" y3="7.098811017830e0" z3="3.480617219163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493372420834e0" y3="4.282148886287e0" z3="3.594195311997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253810238849e0" y3="4.989516450737e0" z3="3.719561009774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242440446039e0" y3="6.386319036630e0" z3="3.937850695390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478493781643e0" y3="7.116824490836e0" z3="3.264494679109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934006197657e0" y3="4.294035069760e0" z3="2.477623188637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717685076404e0" y3="4.989353056523e0" z3="3.842308873225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733092753049e0" y3="6.410562745392e0" z3="3.135714487195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932522039293e0" y3="7.080396379499e0" z3="8.430893980756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380599545598e0" y3="4.244038371014e0" z3="2.729438667938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148552752735e0" y3="4.972357423054e0" z3="2.676104000141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168342340367e0" y3="6.392492222065e0" z3="1.715490782174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391900443118e0" y3="7.062122600313e0" z3="6.608588027630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844458049280e0" y3="4.258440681509e0" z3="4.195358827490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612658860448e0" y3="4.961443197277e0" z3="3.597174111734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612042266455e0" y3="6.366013258243e0" z3="2.397940216514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847544420357e0" y3="7.056641208205e0" z3="1.721877639768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228907030895e1" y3="4.255186727757e0" z3="3.707972299952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107062115681e1" y3="4.970233137685e0" z3="4.502153722475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105173988458e1" y3="6.388357159896e0" z3="3.510145582433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229474415548e1" y3="7.114319318149e0" z3="3.193831794095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474774785592e1" y3="4.304715682158e0" z3="2.488673361349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353235072961e1" y3="4.985466423726e0" z3="3.601081530777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352847322998e1" y3="6.395334372030e0" z3="4.104686240715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475845617029e1" y3="7.100729596380e0" z3="3.530361586978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721566322642e1" y3="4.267447454057e0" z3="1.836449974465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597793828336e1" y3="4.987654880295e0" z3="2.553544690549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596484826527e1" y3="6.389469856031e0" z3="2.778353206675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716518747440e1" y3="7.120159260424e0" z3="-8.240915791615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967150749705e1" y3="4.276581947494e0" z3="1.777739454993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842946652441e1" y3="4.943649190110e0" z3="1.703428288237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846243475856e1" y3="6.372162365554e0" z3="-1.034173471806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968570480250e1" y3="7.106572739436e0" z3="1.635109722520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.608180712623e-2" y3="8.492485328340e0" z3="2.115740110217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228448446203e0" y3="9.215729699031e0" z3="1.985539192916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229088851895e0" y3="1.064893274914e1" z3="1.944460516841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.300281807315e-2" y3="1.137097024614e1" z3="1.039425858390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459260283748e0" y3="8.483145424160e0" z3="1.660760428433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218116544626e0" y3="9.181293171227e0" z3="-7.040590498697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246637691556e0" y3="1.066425071892e1" z3="-1.491325579156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505218372459e0" y3="1.136357036438e1" z3="1.503319050497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911150743342e0" y3="8.480922715215e0" z3="-3.283602780364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651171235116e0" y3="9.232840287938e0" z3="-1.971434322840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704182936460e0" y3="1.066465813794e1" z3="1.111530910221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929735774774e0" y3="1.134580831322e1" z3="2.722646753546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421318593659e0" y3="8.495024958982e0" z3="-2.177956866341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165656953374e0" y3="9.262182346979e0" z3="-3.282361641552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166436085076e0" y3="1.065994941364e1" z3="1.241345748196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376472542091e0" y3="1.132925651467e1" z3="2.854749141565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839118889747e0" y3="8.474930488630e0" z3="-1.842467068395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630871914461e0" y3="9.237810105420e0" z3="6.525774642699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624325742522e0" y3="1.060805457922e1" z3="1.958952975999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865984726382e0" y3="1.133033417777e1" z3="2.290949870527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231807462147e1" y3="8.466118476286e0" z3="4.810444886685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111501834982e1" y3="9.224785534618e0" z3="-2.672168737049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108849926178e1" y3="1.066321213997e1" z3="4.686814458694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228911695332e1" y3="1.136237075594e1" z3="1.520580118040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478769879546e1" y3="8.500698987799e0" z3="1.182722469176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355513374971e1" y3="9.146906907281e0" z3="-2.137659323505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353189793997e1" y3="1.070262571826e1" z3="-2.068172946113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477332547589e1" y3="1.138053667033e1" z3="6.579028337216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720829645164e1" y3="8.552753566330e0" z3="1.464850655107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598008213078e1" y3="9.236806653113e0" z3="1.117668443010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598290811901e1" y3="1.066360222729e1" z3="6.835853024327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722369465223e1" y3="1.132908294573e1" z3="1.486846279479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966174397241e1" y3="8.508811700081e0" z3="1.897713131567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842461733515e1" y3="9.223435849408e0" z3="2.050625289983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843167606639e1" y3="1.064452480006e1" z3="2.556607054258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967223043494e1" y3="1.135583186300e1" z3="2.659786931125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.422793140368e-4" y3="1.274848346042e1" z3="9.246428060369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202864022636e0" y3="1.348573375099e1" z3="1.921472884684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218973892817e0" y3="1.488710666265e1" z3="5.082094371766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.043846001659e-3" y3="1.560350790881e1" z3="-3.533341995260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500007172769e0" y3="1.275488291867e1" z3="2.454639041952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269615161422e0" y3="1.342690797137e1" z3="-1.530707501932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287670217411e0" y3="1.489036784841e1" z3="-3.296495953792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496103087293e0" y3="1.561445596160e1" z3="5.644898352895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924876038105e0" y3="1.275918334067e1" z3="4.268224784704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699141237082e0" y3="1.346864292788e1" z3="3.526608298994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689373694884e0" y3="1.490146253259e1" z3="2.620683551177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920707292146e0" y3="1.560207573922e1" z3="2.680635137958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387316525939e0" y3="1.275469075045e1" z3="4.125699746120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161388536518e0" y3="1.346744305958e1" z3="4.345385637741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161302178752e0" y3="1.488151221401e1" z3="3.176454643575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382804148088e0" y3="1.555604272417e1" z3="1.541946385634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856150027487e0" y3="1.274162401939e1" z3="3.094414634729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610858670420e0" y3="1.346116003076e1" z3="3.334167896922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590856595609e0" y3="1.485773697005e1" z3="1.815473921176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822180597299e0" y3="1.558018454500e1" z3="-1.754219425494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229845374596e1" y3="1.275608860396e1" z3="3.602430973377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107230549543e1" y3="1.343536714721e1" z3="2.998654091345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110161049968e1" y3="1.484031421466e1" z3="-6.832338288753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234229105988e1" y3="1.557588419820e1" z3="5.838761536342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473421030180e1" y3="1.277897651345e1" z3="2.192398304794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353601617113e1" y3="1.347695925667e1" z3="3.267385753428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353030992281e1" y3="1.491105765654e1" z3="2.308776257232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478152453685e1" y3="1.563386646846e1" z3="2.316824816886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725555293105e1" y3="1.276468807779e1" z3="-7.500615859094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596631812447e1" y3="1.351179563189e1" z3="-4.336576970703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600167659758e1" y3="1.493933775881e1" z3="2.298092267546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722394702848e1" y3="1.561642703396e1" z3="2.736778035063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968097150209e1" y3="1.277802511835e1" z3="2.822254870417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847775379653e1" y3="1.349762967868e1" z3="2.137396023115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846394679947e1" y3="1.489421238094e1" z3="2.495005659969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969447040743e1" y3="1.559988670518e1" z3="1.924325832482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138464722808e-3" y3="1.708101652636e1" z3="-2.060400704405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224651547902e0" y3="1.775417495161e1" z3="1.736855603225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216211809255e0" y3="1.916159836060e1" z3="2.437383255292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.952340366304e-2" y3="1.985925656212e1" z3="1.894574233578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474786821953e0" y3="1.701820235410e1" z3="1.365328609857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266869722177e0" y3="1.775893816644e1" z3="5.893083205906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260426795540e0" y3="1.913777292826e1" z3="1.864166737330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497960285080e0" y3="1.985280520572e1" z3="2.379328856258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903394430485e0" y3="1.699817757818e1" z3="1.736782429233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703194506452e0" y3="1.772058404828e1" z3="2.424283128841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713010116067e0" y3="1.914525151602e1" z3="2.433211107240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939768108878e0" y3="1.986391584205e1" z3="1.841645680737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400968221650e0" y3="1.697766728031e1" z3="-2.073766242415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117997622844e0" y3="1.772777559586e1" z3="-1.516785146558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155350826678e0" y3="1.916254273981e1" z3="8.548514695723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375557124292e0" y3="1.983969049002e1" z3="7.491840421012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848592095216e0" y3="1.703756174602e1" z3="-3.582804328755e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636753446013e0" y3="1.773286450419e1" z3="5.430676761248e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625352057869e0" y3="1.912815397771e1" z3="5.773429682295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855498253090e0" y3="1.982985387264e1" z3="1.316048499169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292614571e1" y3="1.699134483195e1" z3="-2.823810208264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106066844224e1" y3="1.772411310778e1" z3="-2.683892722600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108210383245e1" y3="1.912409944161e1" z3="1.013710429716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231434881627e1" y3="1.984905126847e1" z3="1.437658670747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479832092242e1" y3="1.702876800703e1" z3="1.396607784807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358439509998e1" y3="1.774830381007e1" z3="-2.212931094673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354562409481e1" y3="1.918022925870e1" z3="4.154529604981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475811009068e1" y3="1.987369662653e1" z3="4.925103677902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723121297182e1" y3="1.703270944107e1" z3="3.122572532590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600655083794e1" y3="1.773872886817e1" z3="2.170268885729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600769769205e1" y3="1.915821084661e1" z3="8.482131218109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721937197386e1" y3="1.983244614708e1" z3="6.376359424164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969242378766e1" y3="1.703557486882e1" z3="2.389142968517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846061196063e1" y3="1.774227579584e1" z3="3.178442791627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844888999789e1" y3="1.915195042327e1" z3="2.315595436491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967533849170e1" y3="1.987322281485e1" z3="2.108764117937e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.122643254723e-1" y3="1.643507812232e1" z3="-1.525623666984e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.705759790872e0" y3="1.731440541844e1" z3="-1.435664465643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300153429060e1" y3="1.736080089825e1" z3="-1.506624282611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414648499429e0" y3="1.402376241375e1" z3="-1.483996494549e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046599090023e1" y3="1.510194041401e1" z3="-1.384481853679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659617210815e1" y3="1.315660648868e1" z3="-1.314966170412e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249942390918e0" y3="9.887070695304e0" z3="-1.377255871409e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.898191219729e0" y3="8.937732330770e0" z3="-1.534611662169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351683421074e1" y3="9.936233177086e0" z3="-1.423773265610e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.147738058048e0" y3="8.806332843272e0" z3="-1.514123443337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044568824293e1" y3="8.799397815327e0" z3="-1.484906254731e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777716371025e1" y3="6.717268528894e0" z3="-1.341086594446e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855993631191e0" y3="2.574725833335e0" z3="-1.450858882606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505748396780e0" y3="2.588005477080e0" z3="-1.411118994667e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405939608086e1" y3="2.556819592577e0" z3="-1.351913484058e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300186685638e0" y3="1.470562308793e0" z3="-1.393141016711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.682067470904e0" y3="1.500931842007e0" z3="-1.378882573097e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661539740820e1" y3="3.449059749757e-1" z3="-1.510136254691e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0097,-.0229,.0597;-1.1912,.6893,-.0056;-1.1675,2.1321,-.2588;.0304,2.8895,.0666;2.5093,-.0115,.1203;1.2674,.6811,-.1779;1.2751,2.1861,-.1101;2.5089,2.8691,.2143;4.9412,.0098,.1225;3.7012,.717,.0983;3.6806,2.1396,.1085;4.9006,2.8845,-.1105;7.3663,-.0237,.0233;6.1704,.6825,-.0019;6.1946,2.1321,-.2248;7.3914,2.8709,.1202;9.8749,-.0213,.1151;8.6312,.6772,-.1789;8.637,2.1767,-.0719;9.8623,2.8523,.3034;12.2998,-.0112,.2392;11.0613,.6955,.2147;11.0615,2.1358,.2867;12.269,2.859,.2747;14.7238,.0114,.0129;13.5174,.6874,.1361;13.4833,2.1351,-.0786;14.756,2.892,-.0871;17.2479,-.0171,-.2468;15.9519,.7452,-.2859;15.9992,2.1622,.0267;17.1931,2.8313,.1363;19.6939,.0179,.0883;18.4654,.7362,.0154;18.4229,2.1092,.063;19.6453,2.8624,-.1486;.0139,4.2549,.259;-1.2344,4.9654,.264;-1.2278,6.3941,.313;.0002,7.0988,.3481;2.4934,4.2821,.3594;1.2538,4.9895,.372;1.2424,6.3863,.3938;2.4785,7.1168,.3264;4.934,4.294,.2478;3.7177,4.9894,.3842;3.7331,6.4106,.3136;4.9325,7.0804,.0843;7.3806,4.244,.2729;6.1486,4.9724,.2676;6.1683,6.3925,.1715;7.3919,7.0621,.0661;9.8445,4.2584,.4195;8.6127,4.9614,.3597;8.612,6.366,.2398;9.8475,7.0566,.1722;12.2891,4.2552,.3708;11.0706,4.9702,.4502;11.0517,6.3884,.351;12.2947,7.1143,.3194;14.7477,4.3047,.2489;13.5324,4.9855,.3601;13.5285,6.3953,.4105;14.7585,7.1007,.353;17.2157,4.2674,.1836;15.9779,4.9877,.2554;15.9648,6.3895,.2778;17.1652,7.1202,-.0824;19.6715,4.2766,.1778;18.4295,4.9436,.1703;18.4624,6.3722,-.1034;19.6857,7.1066,.1635;-.0261,8.4925,.2116;-1.2284,9.2157,.1986;-1.2291,10.6489,.1944;-.013,11.371,.1039;2.4593,8.4831,.1661;1.2181,9.1813,-.0704;1.2466,10.6643,-.1491;2.5052,11.3636,.1503;4.9112,8.4809,-.3284;3.6512,9.2328,-.1971;3.7042,10.6647,.1112;4.9297,11.3458,.2723;7.4213,8.495,-.2178;6.1657,9.2622,-.3282;6.1664,10.6599,.1241;7.3765,11.3293,.2855;9.8391,8.4749,-.1842;8.6309,9.2378,.0653;8.6243,10.6081,.1959;9.866,11.3303,.2291;12.3181,8.4661,.0481;11.115,9.2248,-.2672;11.0885,10.6632,.0469;12.2891,11.3624,.1521;14.7877,8.5007,.1183;13.5551,9.1469,-.2138;13.5319,10.7026,-.2068;14.7733,11.3805,.0658;17.2083,8.5528,.1465;15.9801,9.2368,.1118;15.9829,10.6636,.0684;17.2237,11.3291,.1487;19.6617,8.5088,.1898;18.4246,9.2234,.2051;18.4317,10.6445,.2557;19.6722,11.3558,.266;.0003,12.7485,.0925;-1.2029,13.4857,.1921;-1.219,14.8871,.0508;-.009,15.6035,-.3533;2.5,12.7549,.2455;1.2696,13.4269,-.1531;1.2877,14.8904,-.3296;2.4961,15.6145,.0564;4.9249,12.7592,.4268;3.6991,13.4686,.3527;3.6894,14.9015,.2621;4.9207,15.6021,.2681;7.3873,12.7547,.4126;6.1614,13.4674,.4345;6.1613,14.8815,.3176;7.3828,15.556,.1542;9.8562,12.7416,.3094;8.6109,13.4612,.3334;8.5909,14.8577,.1815;9.8222,15.5802,-.1754;12.2985,12.7561,.3602;11.0723,13.4354,.2999;11.1016,14.8403,-.0683;12.3423,15.5759,.0584;14.7342,12.779,.2192;13.536,13.477,.3267;13.5303,14.9111,.2309;14.7815,15.6339,.2317;17.2556,12.7647,-.075;15.9663,13.5118,-.0434;16.0017,14.9393,.2298;17.2239,15.6164,.2737;19.681,12.778,.2822;18.4778,13.4976,.2137;18.4639,14.8942,.2495;19.6945,15.5999,.1924;.0061,17.081,-.206;-1.2247,17.7542,.1737;-1.2162,19.1616,.2437;.0195,19.8593,.1895;2.4748,17.0182,.1365;1.2669,17.7589,.0589;1.2604,19.1378,.1864;2.498,19.8528,.2379;4.9034,16.9982,.1737;3.7032,17.7206,.2424;3.713,19.1453,.2433;4.9398,19.8639,.1842;7.401,16.9777,-.2074;6.118,17.7278,-.1517;6.1554,19.1625,.0855;7.3756,19.8397,.0749;9.8486,17.0376,-.0036;8.6368,17.7329,.0054;8.6254,19.1282,.0577;9.8555,19.8299,.1316;12.3029,16.9913,-.2824;11.0607,17.7241,-.0268;11.0821,19.1241,.1014;12.3143,19.8491,.1438;14.7983,17.0288,.1397;13.5844,17.7483,-.2213;13.5456,19.1802,.0415;14.7581,19.8737,.0493;17.2312,17.0327,.3123;16.0066,17.7387,.217;16.0077,19.1582,.0848;17.2194,19.8324,.0638;19.6924,17.0356,.2389;18.4606,17.7423,.3178;18.4489,19.152,.2316;19.6753,19.8732,.2109;-.1123,16.4351,-1.5256;6.7058,17.3144,-1.4357;13.0015,17.3608,-1.5066;1.4146,14.0238,-1.484;10.466,15.1019,-1.3845;16.5962,13.1566,-1.315;1.2499,9.8871,-1.3773;6.8982,8.9377,-1.5346;13.5168,9.9362,-1.4238;4.1477,8.8063,-1.5141;10.4457,8.7994,-1.4849;17.7772,6.7173,-1.3411;-1.856,2.5747,-1.4509;5.5057,2.588,-1.4111;14.0594,2.5568,-1.3519;1.3002,1.4706,-1.3931;8.6821,1.5009,-1.3789;16.6154,.3449,-1.5101;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="93">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.706259772378e-3" y3="-2.292933826037e-2" z3="5.968227013426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191174058160e0" y3="6.893046330275e-1" z3="-5.612300606405e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167492697069e0" y3="2.132075246033e0" z3="-2.587859036786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.036459381976e-2" y3="2.889458731794e0" z3="6.660649123760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509349561573e0" y3="-1.145846636166e-2" z3="1.203055082035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267438805543e0" y3="6.811278724133e-1" z3="-1.779189389730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275069016610e0" y3="2.186069487196e0" z3="-1.100957059785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508897778419e0" y3="2.869146483669e0" z3="2.142983603346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941240172160e0" y3="9.793449734435e-3" z3="1.224588639542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701153335364e0" y3="7.170135863002e-1" z3="9.831846234124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680558155850e0" y3="2.139609724529e0" z3="1.085069028053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900589342223e0" y3="2.884522469663e0" z3="-1.105365557117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366254769540e0" y3="-2.369601887152e-2" z3="2.334397738884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170366191721e0" y3="6.825032933407e-1" z3="-1.865917686466e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194615002419e0" y3="2.132083895171e0" z3="-2.248160641018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391431941590e0" y3="2.870869677452e0" z3="1.201760297954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874855985759e0" y3="-2.129880555772e-2" z3="1.150835323723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631196371827e0" y3="6.772390130090e-1" z3="-1.788827283137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636950404668e0" y3="2.176678422075e0" z3="-7.190551510440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862325830306e0" y3="2.852260269811e0" z3="3.033728354159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229979880529e1" y3="-1.116143741269e-2" z3="2.391656656305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106127809992e1" y3="6.955317503751e-1" z3="2.146886739402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106147032502e1" y3="2.135787460705e0" z3="2.867028482196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226902865325e1" y3="2.859047190979e0" z3="2.747464161965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472383091801e1" y3="1.140542071989e-2" z3="1.290309181913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351736940587e1" y3="6.874162155234e-1" z3="1.361272889370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348325319205e1" y3="2.135064260671e0" z3="-7.860657306971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475603800298e1" y3="2.891983770729e0" z3="-8.712299901369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724793456119e1" y3="-1.711194653474e-2" z3="-2.468424583647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595192165967e1" y3="7.452196656884e-1" z3="-2.859091722327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599918646556e1" y3="2.162226157093e0" z3="2.672772697754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719314301052e1" y3="2.831305581378e0" z3="1.362772740928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969386475378e1" y3="1.788299805217e-2" z3="8.832536943889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846537203342e1" y3="7.361876320391e-1" z3="1.535488602780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842289279094e1" y3="2.109152200803e0" z3="6.296033278921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964534409648e1" y3="2.862407508223e0" z3="-1.485700052948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.394298974529e-2" y3="4.254921092929e0" z3="2.589630809149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234436243167e0" y3="4.965438765407e0" z3="2.640015923602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227849528956e0" y3="6.394113973102e0" z3="3.129545717993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.889260984336e-4" y3="7.098811017830e0" z3="3.480617219163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493372420834e0" y3="4.282148886287e0" z3="3.594195311997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253810238849e0" y3="4.989516450737e0" z3="3.719561009774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242440446039e0" y3="6.386319036630e0" z3="3.937850695390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478493781643e0" y3="7.116824490836e0" z3="3.264494679109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934006197657e0" y3="4.294035069760e0" z3="2.477623188637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717685076404e0" y3="4.989353056523e0" z3="3.842308873225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733092753049e0" y3="6.410562745392e0" z3="3.135714487195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932522039293e0" y3="7.080396379499e0" z3="8.430893980756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380599545598e0" y3="4.244038371014e0" z3="2.729438667938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148552752735e0" y3="4.972357423054e0" z3="2.676104000141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168342340367e0" y3="6.392492222065e0" z3="1.715490782174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391900443118e0" y3="7.062122600313e0" z3="6.608588027630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844458049280e0" y3="4.258440681509e0" z3="4.195358827490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612658860448e0" y3="4.961443197277e0" z3="3.597174111734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612042266455e0" y3="6.366013258243e0" z3="2.397940216514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847544420357e0" y3="7.056641208205e0" z3="1.721877639768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228907030895e1" y3="4.255186727757e0" z3="3.707972299952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107062115681e1" y3="4.970233137685e0" z3="4.502153722475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105173988458e1" y3="6.388357159896e0" z3="3.510145582433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229474415548e1" y3="7.114319318149e0" z3="3.193831794095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474774785592e1" y3="4.304715682158e0" z3="2.488673361349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353235072961e1" y3="4.985466423726e0" z3="3.601081530777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352847322998e1" y3="6.395334372030e0" z3="4.104686240715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475845617029e1" y3="7.100729596380e0" z3="3.530361586978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721566322642e1" y3="4.267447454057e0" z3="1.836449974465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597793828336e1" y3="4.987654880295e0" z3="2.553544690549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596484826527e1" y3="6.389469856031e0" z3="2.778353206675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716518747440e1" y3="7.120159260424e0" z3="-8.240915791615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967150749705e1" y3="4.276581947494e0" z3="1.777739454993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842946652441e1" y3="4.943649190110e0" z3="1.703428288237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846243475856e1" y3="6.372162365554e0" z3="-1.034173471806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968570480250e1" y3="7.106572739436e0" z3="1.635109722520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.608180712623e-2" y3="8.492485328340e0" z3="2.115740110217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228448446203e0" y3="9.215729699031e0" z3="1.985539192916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229088851895e0" y3="1.064893274914e1" z3="1.944460516841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.300281807315e-2" y3="1.137097024614e1" z3="1.039425858390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459260283748e0" y3="8.483145424160e0" z3="1.660760428433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218116544626e0" y3="9.181293171227e0" z3="-7.040590498697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246637691556e0" y3="1.066425071892e1" z3="-1.491325579156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505218372459e0" y3="1.136357036438e1" z3="1.503319050497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911150743342e0" y3="8.480922715215e0" z3="-3.283602780364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651171235116e0" y3="9.232840287938e0" z3="-1.971434322840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704182936460e0" y3="1.066465813794e1" z3="1.111530910221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929735774774e0" y3="1.134580831322e1" z3="2.722646753546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421318593659e0" y3="8.495024958982e0" z3="-2.177956866341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165656953374e0" y3="9.262182346979e0" z3="-3.282361641552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166436085076e0" y3="1.065994941364e1" z3="1.241345748196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376472542091e0" y3="1.132925651467e1" z3="2.854749141565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839118889747e0" y3="8.474930488630e0" z3="-1.842467068395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630871914461e0" y3="9.237810105420e0" z3="6.525774642699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.624325742522e0" y3="1.060805457922e1" z3="1.958952975999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865984726382e0" y3="1.133033417777e1" z3="2.290949870527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231807462147e1" y3="8.466118476286e0" z3="4.810444886685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111501834982e1" y3="9.224785534618e0" z3="-2.672168737049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108849926178e1" y3="1.066321213997e1" z3="4.686814458694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228911695332e1" y3="1.136237075594e1" z3="1.520580118040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478769879546e1" y3="8.500698987799e0" z3="1.182722469176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355513374971e1" y3="9.146906907281e0" z3="-2.137659323505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353189793997e1" y3="1.070262571826e1" z3="-2.068172946113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477332547589e1" y3="1.138053667033e1" z3="6.579028337216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720829645164e1" y3="8.552753566330e0" z3="1.464850655107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598008213078e1" y3="9.236806653113e0" z3="1.117668443010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598290811901e1" y3="1.066360222729e1" z3="6.835853024327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722369465223e1" y3="1.132908294573e1" z3="1.486846279479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966174397241e1" y3="8.508811700081e0" z3="1.897713131567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842461733515e1" y3="9.223435849408e0" z3="2.050625289983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843167606639e1" y3="1.064452480006e1" z3="2.556607054258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967223043494e1" y3="1.135583186300e1" z3="2.659786931125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.422793140368e-4" y3="1.274848346042e1" z3="9.246428060369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202864022636e0" y3="1.348573375099e1" z3="1.921472884684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218973892817e0" y3="1.488710666265e1" z3="5.082094371766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.043846001659e-3" y3="1.560350790881e1" z3="-3.533341995260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500007172769e0" y3="1.275488291867e1" z3="2.454639041952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269615161422e0" y3="1.342690797137e1" z3="-1.530707501932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287670217411e0" y3="1.489036784841e1" z3="-3.296495953792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496103087293e0" y3="1.561445596160e1" z3="5.644898352895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924876038105e0" y3="1.275918334067e1" z3="4.268224784704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699141237082e0" y3="1.346864292788e1" z3="3.526608298994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689373694884e0" y3="1.490146253259e1" z3="2.620683551177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920707292146e0" y3="1.560207573922e1" z3="2.680635137958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387316525939e0" y3="1.275469075045e1" z3="4.125699746120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161388536518e0" y3="1.346744305958e1" z3="4.345385637741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161302178752e0" y3="1.488151221401e1" z3="3.176454643575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382804148088e0" y3="1.555604272417e1" z3="1.541946385634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856150027487e0" y3="1.274162401939e1" z3="3.094414634729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610858670420e0" y3="1.346116003076e1" z3="3.334167896922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590856595609e0" y3="1.485773697005e1" z3="1.815473921176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822180597299e0" y3="1.558018454500e1" z3="-1.754219425494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229845374596e1" y3="1.275608860396e1" z3="3.602430973377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107230549543e1" y3="1.343536714721e1" z3="2.998654091345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110161049968e1" y3="1.484031421466e1" z3="-6.832338288753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234229105988e1" y3="1.557588419820e1" z3="5.838761536342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473421030180e1" y3="1.277897651345e1" z3="2.192398304794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353601617113e1" y3="1.347695925667e1" z3="3.267385753428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353030992281e1" y3="1.491105765654e1" z3="2.308776257232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478152453685e1" y3="1.563386646846e1" z3="2.316824816886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725555293105e1" y3="1.276468807779e1" z3="-7.500615859094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596631812447e1" y3="1.351179563189e1" z3="-4.336576970703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600167659758e1" y3="1.493933775881e1" z3="2.298092267546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722394702848e1" y3="1.561642703396e1" z3="2.736778035063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968097150209e1" y3="1.277802511835e1" z3="2.822254870417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847775379653e1" y3="1.349762967868e1" z3="2.137396023115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846394679947e1" y3="1.489421238094e1" z3="2.495005659969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969447040743e1" y3="1.559988670518e1" z3="1.924325832482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.138464722808e-3" y3="1.708101652636e1" z3="-2.060400704405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224651547902e0" y3="1.775417495161e1" z3="1.736855603225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216211809255e0" y3="1.916159836060e1" z3="2.437383255292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.952340366304e-2" y3="1.985925656212e1" z3="1.894574233578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474786821953e0" y3="1.701820235410e1" z3="1.365328609857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266869722177e0" y3="1.775893816644e1" z3="5.893083205906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260426795540e0" y3="1.913777292826e1" z3="1.864166737330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497960285080e0" y3="1.985280520572e1" z3="2.379328856258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903394430485e0" y3="1.699817757818e1" z3="1.736782429233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703194506452e0" y3="1.772058404828e1" z3="2.424283128841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713010116067e0" y3="1.914525151602e1" z3="2.433211107240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939768108878e0" y3="1.986391584205e1" z3="1.841645680737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400968221650e0" y3="1.697766728031e1" z3="-2.073766242415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117997622844e0" y3="1.772777559586e1" z3="-1.516785146558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155350826678e0" y3="1.916254273981e1" z3="8.548514695723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375557124292e0" y3="1.983969049002e1" z3="7.491840421012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848592095216e0" y3="1.703756174602e1" z3="-3.582804328755e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636753446013e0" y3="1.773286450419e1" z3="5.430676761248e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625352057869e0" y3="1.912815397771e1" z3="5.773429682295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855498253090e0" y3="1.982985387264e1" z3="1.316048499169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292614571e1" y3="1.699134483195e1" z3="-2.823810208264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106066844224e1" y3="1.772411310778e1" z3="-2.683892722600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108210383245e1" y3="1.912409944161e1" z3="1.013710429716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231434881627e1" y3="1.984905126847e1" z3="1.437658670747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479832092242e1" y3="1.702876800703e1" z3="1.396607784807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358439509998e1" y3="1.774830381007e1" z3="-2.212931094673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354562409481e1" y3="1.918022925870e1" z3="4.154529604981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475811009068e1" y3="1.987369662653e1" z3="4.925103677902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723121297182e1" y3="1.703270944107e1" z3="3.122572532590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600655083794e1" y3="1.773872886817e1" z3="2.170268885729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600769769205e1" y3="1.915821084661e1" z3="8.482131218109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721937197386e1" y3="1.983244614708e1" z3="6.376359424164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969242378766e1" y3="1.703557486882e1" z3="2.389142968517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846061196063e1" y3="1.774227579584e1" z3="3.178442791627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844888999789e1" y3="1.915195042327e1" z3="2.315595436491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967533849170e1" y3="1.987322281485e1" z3="2.108764117937e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.122643254723e-1" y3="1.643507812232e1" z3="-1.525623666984e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.705759790872e0" y3="1.731440541844e1" z3="-1.435664465643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300153429060e1" y3="1.736080089825e1" z3="-1.506624282611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414648499429e0" y3="1.402376241375e1" z3="-1.483996494549e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046599090023e1" y3="1.510194041401e1" z3="-1.384481853679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659617210815e1" y3="1.315660648868e1" z3="-1.314966170412e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249942390918e0" y3="9.887070695304e0" z3="-1.377255871409e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.898191219729e0" y3="8.937732330770e0" z3="-1.534611662169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351683421074e1" y3="9.936233177086e0" z3="-1.423773265610e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.147738058048e0" y3="8.806332843272e0" z3="-1.514123443337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044568824293e1" y3="8.799397815327e0" z3="-1.484906254731e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777716371025e1" y3="6.717268528894e0" z3="-1.341086594446e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855993631191e0" y3="2.574725833335e0" z3="-1.450858882606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505748396780e0" y3="2.588005477080e0" z3="-1.411118994667e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405939608086e1" y3="2.556819592577e0" z3="-1.351913484058e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300186685638e0" y3="1.470562308793e0" z3="-1.393141016711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.682067470904e0" y3="1.500931842007e0" z3="-1.378882573097e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661539740820e1" y3="3.449059749757e-1" z3="-1.510136254691e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0097,-.0229,.0597;-1.1912,.6893,-.0056;-1.1675,2.1321,-.2588;.0304,2.8895,.0666;2.5093,-.0115,.1203;1.2674,.6811,-.1779;1.2751,2.1861,-.1101;2.5089,2.8691,.2143;4.9412,.0098,.1225;3.7012,.717,.0983;3.6806,2.1396,.1085;4.9006,2.8845,-.1105;7.3663,-.0237,.0233;6.1704,.6825,-.0019;6.1946,2.1321,-.2248;7.3914,2.8709,.1202;9.8749,-.0213,.1151;8.6312,.6772,-.1789;8.637,2.1767,-.0719;9.8623,2.8523,.3034;12.2998,-.0112,.2392;11.0613,.6955,.2147;11.0615,2.1358,.2867;12.269,2.859,.2747;14.7238,.0114,.0129;13.5174,.6874,.1361;13.4833,2.1351,-.0786;14.756,2.892,-.0871;17.2479,-.0171,-.2468;15.9519,.7452,-.2859;15.9992,2.1622,.0267;17.1931,2.8313,.1363;19.6939,.0179,.0883;18.4654,.7362,.0154;18.4229,2.1092,.063;19.6453,2.8624,-.1486;.0139,4.2549,.259;-1.2344,4.9654,.264;-1.2278,6.3941,.313;.0002,7.0988,.3481;2.4934,4.2821,.3594;1.2538,4.9895,.372;1.2424,6.3863,.3938;2.4785,7.1168,.3264;4.934,4.294,.2478;3.7177,4.9894,.3842;3.7331,6.4106,.3136;4.9325,7.0804,.0843;7.3806,4.244,.2729;6.1486,4.9724,.2676;6.1683,6.3925,.1715;7.3919,7.0621,.0661;9.8445,4.2584,.4195;8.6127,4.9614,.3597;8.612,6.366,.2398;9.8475,7.0566,.1722;12.2891,4.2552,.3708;11.0706,4.9702,.4502;11.0517,6.3884,.351;12.2947,7.1143,.3194;14.7477,4.3047,.2489;13.5324,4.9855,.3601;13.5285,6.3953,.4105;14.7585,7.1007,.353;17.2157,4.2674,.1836;15.9779,4.9877,.2554;15.9648,6.3895,.2778;17.1652,7.1202,-.0824;19.6715,4.2766,.1778;18.4295,4.9436,.1703;18.4624,6.3722,-.1034;19.6857,7.1066,.1635;-.0261,8.4925,.2116;-1.2284,9.2157,.1986;-1.2291,10.6489,.1944;-.013,11.371,.1039;2.4593,8.4831,.1661;1.2181,9.1813,-.0704;1.2466,10.6643,-.1491;2.5052,11.3636,.1503;4.9112,8.4809,-.3284;3.6512,9.2328,-.1971;3.7042,10.6647,.1112;4.9297,11.3458,.2723;7.4213,8.495,-.2178;6.1657,9.2622,-.3282;6.1664,10.6599,.1241;7.3765,11.3293,.2855;9.8391,8.4749,-.1842;8.6309,9.2378,.0653;8.6243,10.6081,.1959;9.866,11.3303,.2291;12.3181,8.4661,.0481;11.115,9.2248,-.2672;11.0885,10.6632,.0469;12.2891,11.3624,.1521;14.7877,8.5007,.1183;13.5551,9.1469,-.2138;13.5319,10.7026,-.2068;14.7733,11.3805,.0658;17.2083,8.5528,.1465;15.9801,9.2368,.1118;15.9829,10.6636,.0684;17.2237,11.3291,.1487;19.6617,8.5088,.1898;18.4246,9.2234,.2051;18.4317,10.6445,.2557;19.6722,11.3558,.266;.0003,12.7485,.0925;-1.2029,13.4857,.1921;-1.219,14.8871,.0508;-.009,15.6035,-.3533;2.5,12.7549,.2455;1.2696,13.4269,-.1531;1.2877,14.8904,-.3296;2.4961,15.6145,.0564;4.9249,12.7592,.4268;3.6991,13.4686,.3527;3.6894,14.9015,.2621;4.9207,15.6021,.2681;7.3873,12.7547,.4126;6.1614,13.4674,.4345;6.1613,14.8815,.3176;7.3828,15.556,.1542;9.8562,12.7416,.3094;8.6109,13.4612,.3334;8.5909,14.8577,.1815;9.8222,15.5802,-.1754;12.2985,12.7561,.3602;11.0723,13.4354,.2999;11.1016,14.8403,-.0683;12.3423,15.5759,.0584;14.7342,12.779,.2192;13.536,13.477,.3267;13.5303,14.9111,.2309;14.7815,15.6339,.2317;17.2556,12.7647,-.075;15.9663,13.5118,-.0434;16.0017,14.9393,.2298;17.2239,15.6164,.2737;19.681,12.778,.2822;18.4778,13.4976,.2137;18.4639,14.8942,.2495;19.6945,15.5999,.1924;.0061,17.081,-.206;-1.2247,17.7542,.1737;-1.2162,19.1616,.2437;.0195,19.8593,.1895;2.4748,17.0182,.1365;1.2669,17.7589,.0589;1.2604,19.1378,.1864;2.498,19.8528,.2379;4.9034,16.9982,.1737;3.7032,17.7206,.2424;3.713,19.1453,.2433;4.9398,19.8639,.1842;7.401,16.9777,-.2074;6.118,17.7278,-.1517;6.1554,19.1625,.0855;7.3756,19.8397,.0749;9.8486,17.0376,-.0036;8.6368,17.7329,.0054;8.6254,19.1282,.0577;9.8555,19.8299,.1316;12.3029,16.9913,-.2824;11.0607,17.7241,-.0268;11.0821,19.1241,.1014;12.3143,19.8491,.1438;14.7983,17.0288,.1397;13.5844,17.7483,-.2213;13.5456,19.1802,.0415;14.7581,19.8737,.0493;17.2312,17.0327,.3123;16.0066,17.7387,.217;16.0077,19.1582,.0848;17.2194,19.8324,.0638;19.6924,17.0356,.2389;18.4606,17.7423,.3178;18.4489,19.152,.2316;19.6753,19.8732,.2109;-.1123,16.4351,-1.5256;6.7058,17.3144,-1.4357;13.0015,17.3608,-1.5066;1.4146,14.0238,-1.484;10.466,15.1019,-1.3845;16.5962,13.1566,-1.315;1.2499,9.8871,-1.3773;6.8982,8.9377,-1.5346;13.5168,9.9362,-1.4238;4.1477,8.8063,-1.5141;10.4457,8.7994,-1.4849;17.7772,6.7173,-1.3411;-1.856,2.5747,-1.4509;5.5057,2.588,-1.4111;14.0594,2.5568,-1.3519;1.3002,1.4706,-1.3931;8.6821,1.5009,-1.3789;16.6154,.3449,-1.5101;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9682200</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3952125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0399899</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7061481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3116279</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9986085</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0607173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3853774</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1886547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3770406</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295656</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3464902</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3697198</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0259655</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3657160</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3705834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0264709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3715840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3717860</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0267667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3738699</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3733244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0269106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3751699</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3745012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0269630</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3755544</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3753178</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3753465</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3758050</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0271377</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3752978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3760212</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0271380</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3755977</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3762610</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270995</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.376235</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">4.521210441652e-2 -3.154722228081e-2 3.217369617546e-2 -3.567046858829e-2 -4.421294885329e-2 -1.928454227921e-2 -2.234626594087e-2 -5.667492372438e-2 -1.372876272377e-2 -2.560611599994e-3 1.062406662436e-1 4.163668740011e-2 -2.088774188645e-2 -1.615621700891e-2 3.695704709763e-2 -2.541430741386e-2 2.835322687552e-2 -3.688451471183e-3 4.312617208137e-3 -9.549920804884e-3 1.906949665582e-2 3.380444305305e-3 4.519918057177e-2 -3.057616429202e-3 -1.610504996770e-2 -2.180816520595e-2 -1.945602274854e-2 9.057641441160e-2 -4.442824306949e-2 -4.554961606497e-2 2.712716268282e-3 3.376328415656e-2 -2.348846303010e-2 1.605828548739e-2 9.017252897687e-3 4.552022035894e-3 -2.329958034973e-3 2.923511953264e-2 1.538147750973e-2 8.892407854443e-2 3.016095035411e-2 -1.298451419860e-3 4.666618232726e-2 1.749537638864e-2 -5.919332522278e-2 -2.961766349539e-2 -3.562863204453e-2 -9.490245305406e-2 1.116502014583e-2 7.138808826521e-3 
4.994008272011e-2 -5.089236646327e-2 1.292394567699e-1 -1.570222709638e-1 1.186762192832e-1 5.521178501757e-2 1.510876994847e-1 1.763801954452e-2 5.569451365960e-2 -6.217499833898e-3 4.563216687301e-2 5.126301798139e-3 -4.808651439350e-2 -2.049036158964e-2 5.194700787421e-3 -7.562356236180e-3 -6.016161929652e-2 9.802352064813e-2 -1.373881145040e-2 8.856263262924e-3 3.668339917334e-2 4.929684389434e-2 -5.028211206605e-2 3.101974224865e-2 3.244078175183e-3 3.537594180569e-2 5.130952383125e-3 -1.902852688314e-2 -2.490631006888e-2 3.064283113874e-3 5.090312944150e-3 4.105746129270e-2 6.611938421077e-3 -9.281131250338e-3 -1.980691102433e-2 1.196299312942e-1 -3.849202682268e-2 -4.060763489387e-2 -3.545886068497e-2 -1.680824410372e-2 -1.357759263694e-2 1.827462342562e-2 -3.285793027281e-2 -1.948157636587e-2 4.509454436971e-3 -5.727079982788e-2 6.283764186420e-2 -4.070072595109e-2 -1.955242415904e-2 2.845043820947e-2 -4.446476687169e-2 -3.682582932641e-2 1.958591929825e-2 1.796244843526e-3 -6.637555754378e-2 
-2.595568856094e-2 4.647482865755e-2 -2.206508868915e-2 3.749335421521e-2 -5.386382489477e-2 1.819423468499e-2 6.471040376615e-2 1.799248580695e-2 -9.995824326163e-3 -1.276531157183e-2 -3.924565319807e-2 1.066520900577e-1 -4.929890274869e-2 -1.519774953456e-2 5.291257126818e-2 3.763157923691e-3 1.663531773727e-2 2.093560373885e-2 -2.777121970225e-2 -6.276538883647e-2 1.758579818121e-2 1.333110726308e-2 -7.987587960916e-2 -1.891151217874e-2 -3.244169287536e-2 3.707312746274e-2 6.137499724759e-2 -1.610332873545e-2 -1.999044729170e-2 9.199444164313e-3 -5.952466407776e-2 -1.336333067389e-2 -6.702545321404e-4 -5.101651094846e-3 -1.535798034431e-2 -3.311608166352e-2 -4.814157025865e-2 -1.815850236004e-2 -1.675986260001e-3 9.238426083347e-2 1.207728562142e-2 -4.818723419662e-4 1.597717644626e-2 -6.358542615516e-2 -4.074505694399e-3 -1.296074153726e-2 3.597662106957e-3 4.578663909270e-2 -5.970464548361e-2 2.594297833043e-2 -2.497459253771e-2 -2.059208740684e-2 -7.765556287254e-2 1.338136876178e-2 7.789756404463e-2 
-5.295380422305e-2 7.273392964210e-2 -4.095512106661e-2 -6.503689328080e-3 -5.663655689542e-2 5.530991991434e-3 4.347482745149e-2 2.839594381151e-2 -3.882668889659e-2 5.632742223996e-2 1.017118319494e-1 -7.074443231126e-2 -3.456016193396e-2 6.405573691728e-2 7.455045326225e-2 -1.134112810109e-2 5.287754599652e-2 6.957686660419e-2 3.840920720948e-2 -8.512147078127e-3 9.942081762673e-2 -2.888740658998e-2 2.282800854227e-2 -5.155456485348e-2 3.244894498200e-2 3.918620521777e-2 -6.041903566230e-3 3.532667727634e-2 2.093153885299e-2 -2.755505259324e-2 -4.085310819264e-2 7.241232214281e-3 -7.229422705720e-3 2.843891688030e-2 9.238521835216e-3 3.829770728069e-2 2.312728224184e-2 -2.403460361948e-2 2.656470219759e-2 -4.455455415259e-2 -7.175699725563e-2 1.710329142110e-2 -1.317236435886e-2 1.274131532299e-3 -9.354253284734e-2 1.058995982488e-2 -1.753223171589e-2 1.395680797966e-2 -3.747211725531e-3 1.647746606471e-2 -2.670439840141e-2 -3.894745012730e-2 5.127353496547e-3 5.374136060075e-2 -1.940296980950e-2 
4.336848012926e-2 -3.212068930591e-2 4.295765733127e-2 -2.120483919116e-2 5.438408174017e-2 -8.038859110295e-3 6.997058646721e-2 1.480387359811e-2 8.459152898349e-3 4.356746863239e-2 6.166493264849e-2 -7.656957824623e-2 -3.550853328935e-2 -4.436500449905e-2 2.732038635795e-2 -2.252291960760e-2 3.040836515168e-2 3.982046220864e-2 4.691016829961e-2 -1.321334169774e-1 -2.987873090561e-2 -5.072838907654e-2 -1.139899561941e-2 -1.037371623610e-1 1.833410228090e-2 -4.678576222284e-3 7.848624119469e-2 6.330915350921e-2 3.964005755165e-2 -5.340751613619e-2 -1.441255113082e-2 -2.040410799271e-2 -3.248955096859e-2 -3.137828093990e-2 -9.274430443649e-3 -1.574964380830e-2 -2.736414214371e-2 -6.193781367093e-3 8.693040686098e-3 -3.500049983987e-3 4.862654408475e-2 6.368240395964e-3 1.426015962805e-2 -9.165771002030e-2 -3.653652472944e-2 -5.210133094094e-2 -1.604579300619e-4 1.549023016578e-2 -6.109707044810e-2 -1.409250021342e-2 6.880854939147e-2 4.839022309884e-2 -7.517355877792e-4 1.553855426967e-2 -9.269597446552e-3 
-4.918333345729e-3 -6.552049351247e-2 -5.581544295293e-3 -1.088791179840e-1 -1.346439804893e-2 1.770518360820e-2 -2.621750555976e-2 4.012067280348e-2 -5.544898304446e-2 1.723461650536e-2 -1.845346162587e-2 -1.351530215878e-2 3.378606166368e-3 -9.740020002329e-2 2.031796218762e-2 -6.417968197781e-2 -7.104587363587e-2 -6.921596319240e-2 1.524163219122e-2 -2.440839077582e-2 5.001569739402e-2 -5.762483711442e-2 1.717117923846e-2 2.277296896912e-2 5.696398654353e-2 -4.116805031756e-2 1.644807640767e-2 1.526532412707e-2 5.837768585582e-2 3.539667475581e-2 2.099975551123e-2 -2.064304023822e-2 -8.101227851137e-4 1.009435473904e-2 -5.461635786429e-2 -1.327164139545e-2 7.917908026928e-2 -1.692510932474e-2 1.146262211045e-2 3.551821229105e-2 8.651308333872e-2 -5.629192892777e-3 -2.271535707502e-2 -3.130498124815e-2 6.146754508316e-2 2.837146907812e-2 -3.808703927535e-2 1.753041776339e-3 -6.661317601097e-2 3.323709465934e-2 -3.384611708406e-3 4.503749683576e-2 -5.177692458094e-2 -1.191720267312e-2 -4.269232033130e-2 
4.203517600281e-3 -1.423237532836e-2 2.040674761081e-2 5.327638259062e-2 -2.935728131800e-2 3.574689404546e-2 9.625898923180e-3 2.892952216883e-3 -2.183043690749e-2 -5.379173603478e-2 9.657705734607e-2 7.381467422274e-2 -2.920675609736e-2 -2.544018801524e-2 3.901419952336e-3 1.319658631629e-1 1.797105045319e-2 -3.255972399909e-2 -2.915665713001e-2 6.995840992992e-2 1.619252756950e-2 -8.400354927217e-3 4.459359932234e-2 1.751997462279e-2 3.189190397258e-2 -2.443028238844e-2 -3.756589873766e-3 1.642060867861e-2 -6.085768861703e-2 -7.216363707972e-3 1.601732381045e-2 -1.760775589592e-2 2.363597757632e-2 -3.016464176642e-2 4.406800462728e-2 -3.266592399800e-2 -4.327729041284e-2 -5.361374603866e-3 -3.340415071311e-2 3.972987708385e-2 -1.969221574142e-2 -1.384150937430e-2 1.517064789297e-2 1.042149988902e-2 5.155002286976e-3 -2.543936573389e-2 4.098723750345e-2 3.561988798911e-2 -1.769428691416e-3 -1.347894035928e-2 -5.545776824250e-2 -9.757728704302e-3 1.142728497610e-3 5.629016253586e-3 5.925489877665e-2 
-2.755667699221e-2 -1.465950466203e-1 -4.344965610509e-2 -1.054572623518e-2 1.067717748984e-1 -2.633189526767e-3 -1.008133001340e-1 1.092191422493e-2 -7.002340573467e-2 4.310218899959e-2 3.502213243078e-2 1.859276602101e-2 1.356199168207e-2 2.795581255820e-2 2.198401692077e-2 1.210936841097e-3 -1.051882466345e-2 4.586677731854e-2 -4.642956206793e-2 -3.385382463710e-2 3.866139962947e-2 -2.617198441608e-2 2.238762683225e-2 -9.446932840031e-2 -7.731166496001e-3 -5.651808950951e-2 2.461772817219e-2 1.850444626385e-3 -5.403176230247e-2 4.704389874478e-3 -1.203796232292e-3 -3.896735474671e-2 4.515798239852e-2 -1.858697817988e-2 -1.842412931166e-2 5.093317374630e-2 8.965277697074e-2 -3.239482996194e-3 6.747794174764e-2 4.444091381028e-3 2.431584142057e-2 3.139661069161e-2 -3.677503062582e-2 1.800009793228e-2 -4.977421393876e-2 2.555988059983e-3 7.737514744180e-2 1.863114224968e-2 -1.310521179195e-2 -3.813361427685e-2 3.035928168212e-2 -1.930340046881e-3 -1.836785923651e-2 -5.948398780865e-2 -3.563159798051e-4 
-1.502064968973e-1 -4.229309086428e-2 7.582890714036e-2 8.500548239348e-2 4.288915481626e-2 1.235725841508e-2 -1.024371078091e-2 2.600988107074e-2 -2.037619319073e-2 4.410369511303e-2 2.355407324650e-2 3.949987770358e-2 6.439900740438e-2 -4.357661141386e-2 5.147100938550e-3 1.691824859614e-2 5.188861417962e-2 -1.726378428071e-3 4.003416294785e-2 -4.687693477676e-3 -2.285621260862e-2 -6.424541062124e-3 1.044421805731e-1 5.922381889477e-2 6.272585523142e-2 -1.535900911044e-2 -2.154774803934e-2 -4.005939808303e-2 2.085602899572e-2 1.589651671464e-2 2.810262172957e-2 -4.345548527739e-2 -1.403132355847e-3 6.293158846201e-2 -2.969672246219e-2 6.267732017812e-2 2.214524579920e-2 -4.339999047284e-2 1.013653696902e-2 -2.506202002355e-2 2.570754417115e-2 2.942932189803e-2 -7.354274503631e-3 4.467648235459e-2 -2.456809421088e-3 4.264788550809e-2 -2.402183161621e-2 -7.847817691633e-2 6.213245075861e-2 -4.009605459618e-2 3.607820247454e-2 2.305354515902e-2 -1.271773426444e-2 2.760335048341e-2 1.765151258687e-2 
2.813758009432e-2 9.446578460037e-3 -5.341681759714e-2 -5.613480321293e-3 2.696833148780e-2 1.240215909406e-2 -6.434721935581e-2 8.755639240817e-3 -5.768705586312e-2 1.945314005194e-3 4.657855878872e-3 -1.159213355779e-2 -1.109804057730e-1 -6.599390758356e-2 2.544970298049e-2 -1.555510742483e-2 -5.302707486801e-3 -1.225960488944e-2 -1.465117753391e-3 5.296276454483e-2 -4.531970571456e-2 -3.827600180702e-2 6.888343139040e-3 6.136736088584e-3 -9.806694336522e-3 -1.282559935859e-2 2.291356771355e-2 -2.740188847905e-2 1.829193639114e-2 3.735284178121e-2 -1.017974055191e-2 5.472724339168e-2 -1.055931731411e-2 -6.737318269013e-2 3.544489005674e-3 -1.340885983702e-2 -4.577389270751e-2 3.277371602266e-2 -2.725774419350e-2 4.221973966553e-2 -4.898000098766e-3 -3.359333846114e-2 -5.340825978306e-2 -2.823426549603e-2 5.653468632880e-2 2.010262021022e-2 3.828601132433e-2 -3.787653769216e-2 1.963904007574e-2 1.737097465119e-2 -2.577549884276e-3 7.525059895028e-2 -9.047175662437e-2 -4.040472488669e-2 4.892960674461e-3 
1.973442113688e-2 -2.998426528977e-2 -1.957374818478e-2 2.311774495946e-2 -4.116742156698e-2 4.651516743239e-2 -2.051318916946e-1 -5.612932717579e-2 -8.663955300510e-2 -7.243041985351e-2 -8.935393552955e-3 1.226592433019e-1 2.090864042296e-2 -5.147145674909e-2 2.482851797323e-2 1.591965315914e-3 -1.460425661769e-2 -2.238005704353e-3 9.138848138062e-3 1.980000837625e-2 1.785919135917e-2 -5.198984162910e-2 -8.857909976236e-2 6.664620027170e-2 -5.927236895696e-2 -1.558442889872e-2 4.237192901121e-2 -1.584092463618e-2 8.792734894502e-2 -3.622088277688e-3 -6.524866347182e-3 1.060333549430e-2 -6.935366607469e-3 -7.862575278106e-2 -3.525887958812e-2 2.826344358832e-2 -1.842430081324e-2 -4.038800570648e-3 8.093200357260e-2 -3.038331169231e-2 2.811209264069e-4 -2.935095992414e-2 -7.354529698087e-2 3.719323559168e-2 -8.473678162577e-2 -1.453601642211e-3 -1.417731804415e-2 -7.476818637791e-2 -2.842914838292e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.729398046359e-2 -4.864224177739e-2 -9.975229621406e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.051318916946e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.461038640767e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.051318916946e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017886989863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934062034131e-1 5.097075358893e-1 4.601725810576e-1 7.591874097152e-1 4.543507074632e-1 5.062487193310e-1 1.810282561304e-1 4.897476501074e-1 4.931027867216e-2 3.334910912858e-2 4.775696640040e-3 3.066179839895e-2 4.594104391652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019183582089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981085704538e-1 5.064821476834e-1 4.649086690533e-1 7.599877399848e-1 4.560397172190e-1 4.771412776799e-1 1.832674226650e-1 5.110269848866e-1 4.600154022304e-2 2.676382671435e-2 5.152969069779e-3 3.526066488463e-2 4.904205157107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990118647520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855932454619e-1 5.880198780334e-1 3.901221327587e-1 5.878480561086e-1 3.910636774225e-1 5.417835870963e-1 3.015683226164e-1 5.141587910868e-1 5.088363663836e-2 6.326675352117e-2 5.936667286777e-2 5.988775967921e-2 5.655613422897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034025498019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128562640019e-1 4.999816062323e-1 4.610781592337e-1 7.650192365687e-1 4.851030893488e-1 5.040664828563e-1 1.843818748237e-1 4.619686161413e-1 4.897677460390e-2 3.024954830810e-2 9.534942416557e-3 2.555101587734e-2 4.525788760653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013932893993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933639120623e-1 5.100155986508e-1 4.505536461105e-1 7.609641298863e-1 4.609316186443e-1 5.077719046938e-1 1.833304198047e-1 4.861025161125e-1 4.793323947238e-2 3.219156444276e-2 5.283424428458e-3 2.873073245604e-2 4.676018722872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992617857922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961459238123e-1 5.834896379370e-1 3.953946690214e-1 5.927311700124e-1 3.956105065800e-1 4.968241677383e-1 2.915284772598e-1 5.562568704001e-1 5.655868215833e-2 5.714371829016e-2 5.958996198882e-2 6.186810631330e-2 4.947596640973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980406216377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940453786822e-1 5.859622441258e-1 3.951049141826e-1 5.808483188704e-1 3.853535483811e-1 5.061906609892e-1 2.869867648069e-1 5.641114198232e-1 5.316183182970e-2 5.061465845382e-2 6.475553182699e-2 6.381594146068e-2 4.945500294404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019087893384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884403489467e-1 5.117383840968e-1 4.562440394784e-1 7.644029964547e-1 4.632533409345e-1 4.997170182123e-1 1.863019888541e-1 4.850504421734e-1 4.766102533744e-2 3.282520217764e-2 5.986543461503e-3 3.011635672166e-2 4.735020653449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989813355961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761313638483e-1 5.197832367992e-1 4.509247990526e-1 7.543110303401e-1 4.342142233726e-1 5.023484226641e-1 1.777794722000e-1 5.111445217577e-1 4.764900362541e-2 3.193330411479e-2 2.651324876296e-3 3.401757434207e-2 4.692507896797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996852354466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740514463479e-1 5.213191465285e-1 4.406044252881e-1 7.501212845869e-1 4.507922670843e-1 5.067462381928e-1 1.812800099197e-1 5.040805251120e-1 4.665711662516e-2 3.522918870649e-2 3.124948556747e-3 3.433979931799e-2 4.850595819905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007605093111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913569453931e-1 5.121019991858e-1 4.298766694422e-1 7.454626255662e-1 4.733637513303e-1 5.158634647638e-1 1.883680739666e-1 4.854588000397e-1 4.643976459742e-2 3.499257174543e-2 6.335507886804e-3 2.878469932135e-2 4.920021987228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974144962863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915156357310e-1 5.856531183783e-1 3.969029801399e-1 5.729329047389e-1 3.834994146632e-1 5.459385547290e-1 2.938898680573e-1 5.256114087183e-1 4.944955069430e-2 5.829241659016e-2 6.686214213150e-2 5.216517537269e-2 5.143179291829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020027016644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962483899065e-1 5.077456828273e-1 4.597944050788e-1 7.685090969032e-1 4.522297426964e-1 5.030275228017e-1 1.780073192339e-1 4.923716182559e-1 4.870814437713e-2 3.278531509255e-2 3.776985359664e-3 2.997006026901e-2 4.685273384198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019413795266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975666054728e-1 5.069849972842e-1 4.632240701635e-1 7.569207535920e-1 4.590713280559e-1 4.793431039166e-1 1.834829797333e-1 5.104669352947e-1 4.528386106810e-2 2.715711115477e-2 4.826018753267e-3 3.592112048989e-2 4.916491028669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990511286727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889189627676e-1 5.859647252236e-1 3.854912150071e-1 5.906191647748e-1 3.952020818215e-1 5.432663897038e-1 3.008968146387e-1 5.108474418128e-1 5.085667866280e-2 6.254569921599e-2 5.942887767250e-2 5.943022625226e-2 5.704300917355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038745571348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097256686914e-1 5.017775975340e-1 4.646746124751e-1 7.721991740807e-1 4.853589351007e-1 4.992056750519e-1 1.842428976752e-1 4.613632489656e-1 4.870494812776e-2 3.023748824858e-2 9.424240333654e-3 2.565359166810e-2 4.617749339531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014015586746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940137862591e-1 5.096823045989e-1 4.549656228634e-1 7.599576534951e-1 4.615362948584e-1 5.051509015097e-1 1.816867466593e-1 4.854556372042e-1 4.764591841867e-2 3.308416994945e-2 5.130160605802e-3 2.887914105073e-2 4.682724927303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986704078128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949502964265e-1 5.847812706465e-1 3.884707905062e-1 5.988554537587e-1 3.936973080556e-1 5.008570029200e-1 2.880221261462e-1 5.554198473375e-1 5.727360477973e-2 5.780304193432e-2 5.657299698456e-2 6.020852893887e-2 4.979180969305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980033812071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910531976436e-1 5.869822116156e-1 3.992626474501e-1 5.676168519671e-1 3.882077486677e-1 5.067316630820e-1 2.939223740006e-1 5.631693478353e-1 5.199124993525e-2 4.857466937350e-2 6.869526059364e-2 6.502123848398e-2 4.880535142214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011966857153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902834750264e-1 5.113636632842e-1 4.590645841812e-1 7.561853255969e-1 4.589536036708e-1 5.008576928512e-1 1.884486634156e-1 4.853509636219e-1 4.802530414657e-2 3.105312550761e-2 6.662689524711e-3 2.917816275853e-2 4.653960356720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997894627926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766771686019e-1 5.194461367669e-1 4.494570401580e-1 7.607040202827e-1 4.429519508240e-1 5.054043588508e-1 1.744556376986e-1 5.047235916318e-1 4.810016679010e-2 3.236237639303e-2 1.877450735881e-3 3.482020056468e-2 4.691452862741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999605235613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806746681678e-1 5.172015253073e-1 4.437900915342e-1 7.572300576665e-1 4.510493778730e-1 5.007765719004e-1 1.777025726925e-1 5.057947785033e-1 4.571924818038e-2 3.345985000217e-2 2.697172220436e-3 3.476135474020e-2 4.874796682475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994558619035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765354116109e-1 5.198137397027e-1 4.361226114268e-1 7.499956106547e-1 4.499580152600e-1 5.075490898900e-1 1.796093760078e-1 5.075081459066e-1 4.573348643380e-2 3.385778627983e-2 2.557194835686e-3 3.561290441637e-2 4.970524660952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014636602285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940309096602e-1 5.091887861348e-1 4.437323678944e-1 7.610804053370e-1 4.741295464759e-1 5.104021056700e-1 1.832669487096e-1 4.782084825416e-1 4.734643301676e-2 3.253311809089e-2 6.237604056364e-3 2.738091210290e-2 4.709898259460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013302092835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974557454989e-1 5.081521336134e-1 4.486375161292e-1 7.473520020452e-1 4.675220938717e-1 5.043376249304e-1 1.881291707649e-1 4.887213043598e-1 4.735902438869e-2 3.426923325845e-2 6.027151088141e-3 2.773624374481e-2 4.760284914100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023843712071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969208794533e-1 5.068968371969e-1 4.683795707657e-1 7.712481410760e-1 4.538092517465e-1 4.760349179432e-1 1.786544501084e-1 5.098497109433e-1 4.628906250254e-2 2.627876588534e-2 4.775065561274e-3 3.552568405603e-2 4.918137483281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986957898605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898865968728e-1 5.887970839148e-1 3.857148004426e-1 5.744117000084e-1 4.091512553737e-1 5.470922507858e-1 2.939282659290e-1 5.146454398285e-1 4.886807885651e-2 6.225947008209e-2 6.409746537876e-2 5.461072138534e-2 5.349476974682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975445066093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871836872039e-1 5.907983196388e-1 3.917443538843e-1 5.835444072909e-1 3.793652661144e-1 5.482468107905e-1 2.840771604284e-1 5.301531198692e-1 5.099038222534e-2 5.718437659893e-2 5.925483332716e-2 6.035748252938e-2 5.254486619145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977526395904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925764982466e-1 5.840693452030e-1 3.851213991861e-1 5.848748162802e-1 3.981606440295e-1 5.477395025911e-1 2.921286079808e-1 5.148878250460e-1 4.970047677142e-2 5.927766321332e-2 6.352328411122e-2 5.293838885137e-2 5.252794439308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989745796406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915258398310e-1 5.838894727614e-1 3.976982324226e-1 5.808068314381e-1 3.934709128291e-1 5.371381656111e-1 3.033061206694e-1 5.148492739715e-1 5.134649760253e-2 6.255546304755e-2 6.212232803412e-2 5.735882203678e-2 5.367783615120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035443794230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118103789246e-1 5.011269824468e-1 4.695745432633e-1 7.732471061194e-1 4.680130960545e-1 4.747043788312e-1 1.765590154766e-1 4.997750304051e-1 4.684336608534e-2 2.658688590484e-2 7.784280466690e-3 3.080838131703e-2 4.861034893502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998788612219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734300695107e-1 5.194856994509e-1 4.439917026708e-1 7.515050267558e-1 4.467272469407e-1 5.005347295138e-1 1.847410527338e-1 5.086817599983e-1 4.678967627401e-2 3.479035877189e-2 2.183297692596e-3 3.760502752761e-2 4.832296437781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995571786330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775190306602e-1 5.183676119898e-1 4.502342324928e-1 7.530471087300e-1 4.349771858210e-1 5.015558727303e-1 1.799918629502e-1 5.130847487681e-1 4.735157920547e-2 3.366767898229e-2 2.733639981768e-3 3.569788411388e-2 4.734334990396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012870477097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887623212981e-1 5.125878574638e-1 4.420665618947e-1 7.500511980674e-1 4.700152774032e-1 5.163184294040e-1 1.885961583034e-1 4.798025627356e-1 4.974411601078e-2 3.520532478614e-2 5.818880566724e-3 2.807410893254e-2 4.582768023107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010505197685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905035562265e-1 5.115232000672e-1 4.448755307730e-1 7.569012057101e-1 4.644268715255e-1 5.148690438495e-1 1.841503695728e-1 4.803422876225e-1 4.987690322389e-2 3.400670184386e-2 5.396330010015e-3 2.810782483973e-2 4.552537242026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973787910348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904561741902e-1 5.882239786505e-1 3.861603733412e-1 5.745238929868e-1 3.870596147967e-1 5.510657271049e-1 2.902945586014e-1 5.281327207828e-1 5.010781794717e-2 5.881642057752e-2 6.613635955167e-2 5.178600191457e-2 5.102426990221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997458565700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810339301384e-1 5.161448246389e-1 4.561239271158e-1 7.540423440127e-1 4.454526753372e-1 5.003139719582e-1 1.826558069254e-1 4.962330118910e-1 4.863813262702e-2 3.594128860583e-2 3.369641131954e-3 3.231331290012e-2 4.519569841783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997915804888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783359554380e-1 5.175123897464e-1 4.438126624622e-1 7.626473510265e-1 4.480695848392e-1 5.016372235536e-1 1.762954787168e-1 5.054748574492e-1 4.687130211744e-2 3.305255631145e-2 2.520876153848e-3 3.420863255866e-2 4.747693451464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998413424122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777470873795e-1 5.185869914908e-1 4.412054653218e-1 7.569744193342e-1 4.510691021675e-1 5.064035082238e-1 1.768834765105e-1 5.041129931174e-1 4.667980388855e-2 3.493980855100e-2 2.138575003317e-3 3.369507761996e-2 4.797711551365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996614483286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793669932539e-1 5.178391783607e-1 4.510203340959e-1 7.592851981789e-1 4.384671260735e-1 5.028974572160e-1 1.752392524788e-1 5.077413659723e-1 4.788986081573e-2 3.531446719256e-2 2.067553425234e-3 3.290964898100e-2 4.657604724098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001472115864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834666350670e-1 5.148755755961e-1 4.488731961164e-1 7.692158994662e-1 4.479481424449e-1 4.968377043185e-1 1.709123021322e-1 5.045163371458e-1 4.630408608108e-2 3.535955949538e-2 2.046026550888e-3 3.336781490435e-2 4.774883654574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997764533408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849764489208e-1 5.148151777356e-1 4.481216418361e-1 7.660587244531e-1 4.499427748538e-1 5.081825030662e-1 1.666594039763e-1 4.950842687762e-1 4.857231958468e-2 3.580431762267e-2 1.940548462397e-3 3.234443629207e-2 4.526196782812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000471022774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836981297714e-1 5.151996010258e-1 4.468541333683e-1 7.686170720185e-1 4.504430219291e-1 5.079373146207e-1 1.682032074991e-1 4.956549330193e-1 4.869014958078e-2 3.585014884535e-2 1.700935457870e-3 3.211775399550e-2 4.550462164258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992566525128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762498715253e-1 5.184755692282e-1 4.501831766279e-1 7.478293065183e-1 4.425110408564e-1 5.057363709352e-1 1.867266831117e-1 4.991099844761e-1 4.906418189112e-2 3.580278782056e-2 2.943210112270e-3 3.206956333448e-2 4.586477869025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013216041433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910083263996e-1 5.108719237040e-1 4.748890014836e-1 7.503409061115e-1 4.412960228230e-1 4.690345380933e-1 1.913364306813e-1 5.224912430001e-1 4.582856928964e-2 2.531254870635e-2 6.601216421562e-3 3.559228443531e-2 4.861303028347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999182567393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769851361341e-1 5.186134028783e-1 4.447003851846e-1 7.608004678834e-1 4.456323701396e-1 5.037468433020e-1 1.755485010095e-1 5.068392459717e-1 4.734718913469e-2 3.337751239657e-2 1.947507403204e-3 3.605730256219e-2 4.758670339281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993923441056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794515035132e-1 5.187532242565e-1 4.493099514793e-1 7.469315777703e-1 4.467845588063e-1 4.989359219963e-1 1.827301683219e-1 5.070538589939e-1 4.705520378726e-2 3.246268811606e-2 3.894442097707e-3 3.328960254719e-2 4.727073937003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016348351579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986204903474e-1 5.052449892353e-1 4.912744014788e-1 7.446998591302e-1 4.470342482435e-1 4.551108884481e-1 1.977970149737e-1 5.152734006194e-1 4.538253895129e-2 2.503828164161e-2 8.601301641960e-3 3.482233175460e-2 4.744860511276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994729222341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754219933363e-1 5.196070645454e-1 4.451252449124e-1 7.456388914708e-1 4.394614231247e-1 5.098426761078e-1 1.869206025575e-1 5.052570365965e-1 4.889589569785e-2 3.671827430999e-2 2.882729960128e-3 3.291357524505e-2 4.604381447646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992078262780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750870961950e-1 5.215494958680e-1 4.409801732266e-1 7.491748337279e-1 4.443373194324e-1 5.060015568451e-1 1.793012851532e-1 5.110487915108e-1 4.771771894101e-2 3.265154419547e-2 2.584169799071e-3 3.379845094664e-2 4.784582693921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998195476893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750778417622e-1 5.200275491249e-1 4.498749815741e-1 7.497437145197e-1 4.391611664644e-1 5.010067899592e-1 1.805103457986e-1 5.139702876573e-1 4.708351358803e-2 3.225649131402e-2 2.767564344183e-3 3.885099934019e-2 4.786423144684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025924732191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046359924996e-1 5.006780670559e-1 4.776155656683e-1 7.770835894480e-1 4.525176755536e-1 4.657345156481e-1 1.771409780048e-1 5.084282924812e-1 4.584698740694e-2 2.662550399876e-2 6.300933464127e-3 3.535733217976e-2 4.795929878237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998220907203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790533254549e-1 5.181267253106e-1 4.446089862908e-1 7.590846790137e-1 4.443529007979e-1 5.053083630259e-1 1.769684471088e-1 5.070070608067e-1 4.717467794715e-2 3.434211423273e-2 1.937179521321e-3 3.263918100131e-2 4.761726669091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994895191920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817205121690e-1 5.165054277710e-1 4.439132588248e-1 7.611832773087e-1 4.441992686922e-1 5.057971896121e-1 1.745663496492e-1 5.045581910222e-1 4.779258543991e-2 3.348539475692e-2 2.272233489083e-3 3.216790363961e-2 4.673359954564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003341560017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808481326635e-1 5.164434648573e-1 4.522758131486e-1 7.522505551545e-1 4.440529278583e-1 5.028986026206e-1 1.785436991893e-1 5.070337616508e-1 4.824375168195e-2 3.343630757080e-2 2.971287510239e-3 3.760560131483e-2 4.673765479648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022679713545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019453819676e-1 5.040843627288e-1 4.810181639235e-1 7.579950102830e-1 4.528861106806e-1 4.642563168041e-1 1.877278290728e-1 5.116491306119e-1 4.534398769451e-2 2.544296813198e-2 7.154255921852e-3 3.518295044547e-2 4.799324527881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997022432117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791201821249e-1 5.176564802319e-1 4.475041955854e-1 7.545236400046e-1 4.454225614344e-1 5.067949574097e-1 1.787392739303e-1 5.021341643792e-1 4.841720214855e-2 3.518953561728e-2 2.857705241806e-3 3.240793882080e-2 4.625459518805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993420914551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801230131588e-1 5.181027918575e-1 4.439867268877e-1 7.589803272011e-1 4.451288213522e-1 5.044701493516e-1 1.722134007243e-1 5.080871865926e-1 4.696934653912e-2 3.297289769385e-2 1.952361188653e-3 3.263695322709e-2 4.779693877614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993535740003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758750303730e-1 5.199621507334e-1 4.462708465560e-1 7.510652655518e-1 4.426620566029e-1 5.020172255275e-1 1.810913216351e-1 5.095897774447e-1 4.756032779391e-2 3.289575372459e-2 3.329922969562e-3 3.406415258243e-2 4.715190850800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995313562742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764727367464e-1 5.182448278252e-1 4.554009110439e-1 7.484475977097e-1 4.452565338130e-1 4.974225572999e-1 1.876597942171e-1 4.994116696254e-1 4.837464823635e-2 3.569332465167e-2 4.336426314728e-3 3.306079714102e-2 4.553173811771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010822989498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896868836639e-1 5.109915087229e-1 4.695115088220e-1 7.600066437210e-1 4.416870571588e-1 4.711627499086e-1 1.854680491114e-1 5.208145147615e-1 4.592616645996e-2 2.603532294548e-2 6.033657246537e-3 3.486966621413e-2 4.862926076205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997055910767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765418713284e-1 5.191844841537e-1 4.433308271634e-1 7.520531072035e-1 4.487413972990e-1 5.090350842116e-1 1.789776404370e-1 5.033940602624e-1 4.799092569072e-2 3.441933611302e-2 2.645187376395e-3 3.420526407155e-2 4.653672545644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997208543706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800310077180e-1 5.176882906244e-1 4.447382249844e-1 7.662627915603e-1 4.485464072476e-1 5.068831970001e-1 1.706078194411e-1 5.000102914244e-1 4.833874056986e-2 3.389009372184e-2 1.866446550138e-3 3.193199071908e-2 4.641324214500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001269944696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768064367593e-1 5.191906941519e-1 4.525277895284e-1 7.577915727881e-1 4.457319387199e-1 4.939878499490e-1 1.812640892785e-1 5.065452499456e-1 4.616388136417e-2 3.554903039132e-2 3.131218686499e-3 3.444404620548e-2 4.813614692817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002333845901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828758331054e-1 5.154273710777e-1 4.468338689614e-1 7.608454266345e-1 4.512917080998e-1 4.980842669437e-1 1.754444684923e-1 5.047399296204e-1 4.645507943420e-2 3.368466906919e-2 2.595522451827e-3 3.616372357791e-2 4.789197843270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994266143656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765639884610e-1 5.194369646640e-1 4.433442354652e-1 7.505916343409e-1 4.391718508873e-1 5.090461067277e-1 1.806458166206e-1 5.076330384201e-1 4.844744774661e-2 3.426098497285e-2 2.416059003939e-3 3.602204111574e-2 4.668597523013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016951330380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940699311800e-1 5.098019857273e-1 4.410099960310e-1 7.583077409217e-1 4.787390995482e-1 5.109720692889e-1 1.861109324912e-1 4.761839895734e-1 4.784691427264e-2 3.414128711622e-2 6.020234490277e-3 2.668639087095e-2 4.706075886842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983924488961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891734405535e-1 5.876961201695e-1 3.821524475158e-1 5.766800524269e-1 3.994002606879e-1 5.511884933390e-1 2.972771528303e-1 5.175177303355e-1 5.015793552706e-2 6.209189219604e-2 6.457112998019e-2 5.288698733612e-2 5.313084606307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016855895527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887715207530e-1 5.121536596509e-1 4.729800308814e-1 7.595051408854e-1 4.454648140574e-1 4.727223201003e-1 1.847652238258e-1 5.157445378092e-1 4.601885444813e-2 2.540968051535e-2 5.872917339475e-3 3.880853662371e-2 4.863865863649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015166600154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912801784651e-1 5.121467672012e-1 4.748809545365e-1 7.606467208811e-1 4.345824105603e-1 4.722877417361e-1 1.778143796733e-1 5.261600500146e-1 4.638421844250e-2 2.597931882005e-2 4.685078418802e-3 3.913411850276e-2 4.918466290151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979745215388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893870423227e-1 5.868045721991e-1 3.885017409894e-1 5.860716786943e-1 3.827640165865e-1 5.474874230379e-1 2.933010035492e-1 5.242064991408e-1 5.156743674812e-2 5.892145681569e-2 6.094901215853e-2 5.605811379136e-2 5.372521935408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014655584755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944140608191e-1 5.082801217091e-1 4.394077651842e-1 7.592418441641e-1 4.688930943853e-1 5.129174703015e-1 1.866452481839e-1 4.837239897436e-1 4.754822333027e-2 3.359948270518e-2 5.485215926170e-3 2.739346886845e-2 4.710559943443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011329557524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906175558230e-1 5.097626419232e-1 4.577295814553e-1 7.615992902038e-1 4.444157829390e-1 5.045170436138e-1 1.840449685574e-1 4.963092851269e-1 4.910282237729e-2 3.189565467326e-2 5.796735128077e-3 2.936798445272e-2 4.617021125034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995874668154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751141981241e-1 5.205856170734e-1 4.367674430886e-1 7.532418954078e-1 4.519255454515e-1 5.082685872032e-1 1.769864955341e-1 5.076254846073e-1 4.634268909308e-2 3.391245182919e-2 2.279424558535e-3 3.395923131504e-2 4.886560486825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994793123034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766226318531e-1 5.189791104769e-1 4.364506048816e-1 7.574463492550e-1 4.534987637637e-1 5.081678418745e-1 1.758257078056e-1 5.038433166896e-1 4.604153099789e-2 3.398105694842e-2 2.561607269851e-3 3.290981726354e-2 4.846478395418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017015715418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983630358438e-1 5.082878021874e-1 4.648766514462e-1 7.560886285410e-1 4.494328075193e-1 5.087969836799e-1 1.802791747313e-1 4.874845187066e-1 5.023916401142e-2 3.451775378043e-2 4.625004686552e-3 2.834401900181e-2 4.568017128279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036073020737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085105083703e-1 5.059521433110e-1 4.675092984586e-1 7.610731362804e-1 4.946227150398e-1 5.010069078697e-1 1.803065263749e-1 4.555963938845e-1 4.926275158825e-2 3.023198164004e-2 1.126304405055e-2 2.481563952901e-2 4.592197434019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977740546754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894589731411e-1 5.897875475043e-1 3.893511346419e-1 5.703875477770e-1 3.965839886580e-1 5.195875018214e-1 2.853802199276e-1 5.575991217055e-1 5.302410856121e-2 5.102100884971e-2 6.386605725467e-2 6.259854958880e-2 4.909478732294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994458941696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983028413907e-1 5.844724012470e-1 3.956794220624e-1 5.873494756242e-1 3.998005401134e-1 5.078060189936e-1 2.920570747604e-1 5.457419387305e-1 5.684505743732e-2 5.833136714464e-2 5.834047309649e-2 6.139724170378e-2 4.833508939207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023470983461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001777543383e-1 5.074435710098e-1 4.632937221944e-1 7.512993715144e-1 4.576679808925e-1 5.045216926419e-1 1.850651134604e-1 4.886074527746e-1 4.977678101805e-2 3.374704301276e-2 5.070037908330e-3 2.991271434951e-2 4.688774834576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992066700206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980059501360e-1 5.816595017320e-1 3.968035341321e-1 5.983871457593e-1 3.808871390002e-1 5.383159761734e-1 2.946778899372e-1 5.222491004998e-1 5.250179439038e-2 5.744887776444e-2 5.717026571180e-2 5.918825872902e-2 5.477126624002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975324357982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879681131071e-1 5.890705611736e-1 3.878111416105e-1 5.503889431342e-1 4.133044297052e-1 5.443295495643e-1 3.048276630534e-1 5.141673154393e-1 4.697494226999e-2 6.287077033228e-2 6.857668833599e-2 5.184996720148e-2 5.318427305487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022327210558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012022206312e-1 5.041337328072e-1 4.714039943982e-1 7.614742576639e-1 4.545210274074e-1 4.722085131079e-1 1.855496677697e-1 5.088381711805e-1 4.596309393378e-2 2.619058630583e-2 6.364780454994e-3 3.559919841461e-2 4.887796648292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993366047441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784120804387e-1 5.177866192614e-1 4.571505900891e-1 7.517789876206e-1 4.407356622410e-1 4.935000349925e-1 1.819639048511e-1 5.069899616660e-1 4.761505481070e-2 3.073940868646e-2 3.857828530503e-3 3.634140633860e-2 4.649450791472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978019177328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874913951704e-1 5.906318421975e-1 3.825744509894e-1 5.662843791940e-1 4.145019217686e-1 5.488989873482e-1 2.893657212332e-1 5.193336097877e-1 4.715543572053e-2 6.143875578704e-2 6.563541709904e-2 5.053138984938e-2 5.417587118285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995904911536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026220675188e-1 5.798919267381e-1 4.031491861083e-1 5.912711584167e-1 3.943769833631e-1 5.316780744841e-1 2.955542835148e-1 5.163762206187e-1 5.116286652332e-2 5.753518201818e-2 5.968957325478e-2 5.852258435449e-2 5.407480462235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019208013270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013479004474e-1 5.040365023898e-1 4.980352714375e-1 7.503474687823e-1 4.506481674849e-1 4.466515115419e-1 1.943090964941e-1 5.132770454967e-1 4.496743490386e-2 2.400979721388e-2 8.522917634602e-3 3.566763194530e-2 4.738726749728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996057230970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836596216932e-1 5.167275125630e-1 4.497196213907e-1 7.535932116985e-1 4.513752372044e-1 4.965061886787e-1 1.783054618369e-1 5.029727316971e-1 4.691090636075e-2 3.196178644118e-2 3.455609028103e-3 3.369778918850e-2 4.717155318889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976028115003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.839150396490e-1 5.915723089739e-1 3.934621188195e-1 5.654785517722e-1 3.931949420282e-1 5.444232595137e-1 2.972340521866e-1 5.264492724151e-1 4.850105657133e-2 5.916362150843e-2 6.614118125385e-2 5.371255867117e-2 5.278015163958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028764106386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036052404947e-1 5.080646033872e-1 4.407099283988e-1 7.646934446907e-1 5.085800951556e-1 5.138657569938e-1 1.780175536908e-1 4.512349773328e-1 4.844008048893e-2 3.128754383305e-2 1.055506123599e-2 2.359379693433e-2 4.611602374983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993270178877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791041536709e-1 5.171830353843e-1 4.550708580662e-1 7.445455397300e-1 4.387203905951e-1 5.041304962969e-1 1.884279481754e-1 4.998670389199e-1 4.943173610784e-2 3.532461135834e-2 3.609938391958e-3 3.259277867424e-2 4.526165350619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990481367387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765072857560e-1 5.197478855459e-1 4.464028262093e-1 7.506912711884e-1 4.440241162302e-1 5.044823419241e-1 1.789260233893e-1 5.057114247679e-1 4.765968520255e-2 3.323914009668e-2 3.155480853377e-3 3.324171369252e-2 4.669217253106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035471352093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152833393912e-1 4.989169999922e-1 4.648230680822e-1 7.565272782920e-1 4.836757095394e-1 4.977866846530e-1 1.931854002954e-1 4.651634574117e-1 4.855866171213e-2 2.825181791642e-2 1.137915358520e-2 2.674084877737e-2 4.517893244491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983930257440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842997970543e-1 5.880971564660e-1 3.929160743255e-1 5.794995555522e-1 3.932867485423e-1 5.374733599446e-1 3.040649605415e-1 5.160988225513e-1 5.030008282574e-2 6.192504362390e-2 6.091863110852e-2 5.903491796951e-2 5.601510693420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021211591621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032713878504e-1 5.041997364285e-1 4.755571026655e-1 7.530815423250e-1 4.561778898932e-1 4.673322183698e-1 1.900129017931e-1 5.090306638612e-1 4.555650565617e-2 2.583427115844e-2 6.803413675890e-3 3.567963529975e-2 4.867432264448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018229927501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968061396403e-1 5.065126956934e-1 4.673382625674e-1 7.527572293473e-1 4.513892376072e-1 4.913484913388e-1 1.957567308843e-1 4.938850710520e-1 4.802938799448e-2 3.019669781260e-2 7.267242313534e-3 3.127993917942e-2 4.566280206988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011704452806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911233796835e-1 5.094592247313e-1 4.583741089000e-1 7.539520984077e-1 4.443081120097e-1 4.965466101587e-1 1.953570464872e-1 4.988977382488e-1 4.807000801247e-2 3.095834452649e-2 6.983100027844e-3 3.132582701497e-2 4.634885459673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993279630527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952565262063e-1 5.811469413133e-1 3.914605940422e-1 5.927857562747e-1 3.979924196893e-1 4.820301072546e-1 2.973336373664e-1 5.665423666356e-1 5.475049223883e-2 5.250368914565e-2 6.356413618586e-2 6.560982088077e-2 5.230314329321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039773266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042853201413e-1 5.776714401849e-1 4.022904616466e-1 5.907322347607e-1 4.046691378361e-1 4.741321428432e-1 2.993445235666e-1 5.568941288445e-1 5.442400020473e-2 5.105204207409e-2 6.423238458425e-2 6.471847241374e-2 5.059348416544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007696814832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898942797740e-1 5.113159796110e-1 4.564912421027e-1 7.504723045302e-1 4.407840292289e-1 4.999133083585e-1 1.950265193946e-1 4.988911374705e-1 4.885843591893e-2 3.233328914961e-2 6.393625765371e-3 3.110647835466e-2 4.621618517286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017023989034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895257334954e-1 5.116903452714e-1 4.646208675958e-1 7.625283294044e-1 4.428593045360e-1 4.811925336869e-1 1.819360016293e-1 5.203415997428e-1 4.649687624806e-2 2.619917169260e-2 4.662453435663e-3 3.595823437747e-2 4.901253791814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998363104799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752064836261e-1 5.205453218701e-1 4.318020268417e-1 7.558503572194e-1 4.470066656132e-1 5.125618808316e-1 1.792733219910e-1 5.081548840128e-1 4.730457347263e-2 3.435560263728e-2 2.372633002696e-3 3.541866667735e-2 4.851068700352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995880932995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749997277538e-1 5.207197942881e-1 4.451437051442e-1 7.502735923284e-1 4.430157897398e-1 5.017585312018e-1 1.824244645796e-1 5.097959634938e-1 4.682935070545e-2 3.399003011906e-2 3.418876149635e-3 3.499133282271e-2 4.851977466890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015979227365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942302688913e-1 5.095412785711e-1 4.667054929435e-1 7.610904365181e-1 4.424501128484e-1 4.794446587824e-1 1.808015894748e-1 5.198354270415e-1 4.612802848139e-2 2.623494851563e-2 4.839339173781e-3 3.574341530795e-2 4.893423081545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994926044948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730050516045e-1 5.217978685655e-1 4.455137649697e-1 7.515207862066e-1 4.411672166455e-1 5.100938029016e-1 1.784138684136e-1 5.080935586401e-1 4.839845815381e-2 3.427413364576e-2 2.238681892244e-3 3.349760498549e-2 4.691124832366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992781509268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746447663671e-1 5.204365429796e-1 4.465840693678e-1 7.513328047373e-1 4.339257815542e-1 5.040423811778e-1 1.791503585667e-1 5.173079872770e-1 4.772457441091e-2 3.321964023641e-2 2.387551100248e-3 3.446695481053e-2 4.755809668260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996974155297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766365737291e-1 5.185649882162e-1 4.459317988503e-1 7.612279076071e-1 4.406849285150e-1 5.045838135273e-1 1.748809260889e-1 5.096398336482e-1 4.726622306226e-2 3.317726581715e-2 1.820341608561e-3 3.503776199344e-2 4.752179263368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998493988380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797213770376e-1 5.176747591389e-1 4.444587806144e-1 7.622665909915e-1 4.443190913204e-1 5.069169234835e-1 1.723274666289e-1 5.073398779376e-1 4.705725593769e-2 3.291535234888e-2 1.730386771629e-3 3.419162201870e-2 4.757450415076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020688174263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951435814073e-1 5.084226975141e-1 4.667325889807e-1 7.623845024280e-1 4.485125294661e-1 5.034219826216e-1 1.801099817344e-1 4.911541741993e-1 5.025753147050e-2 3.490538107610e-2 4.887499663372e-3 2.877889505107e-2 4.597682865084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993283403233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746093321067e-1 5.197755315032e-1 4.373857613517e-1 7.532018862900e-1 4.510368211531e-1 5.107019727085e-1 1.814483546765e-1 5.000149682079e-1 4.724902005957e-2 3.538366046204e-2 2.964702963727e-3 3.206104200769e-2 4.745034974282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016763000118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980540090534e-1 5.065162536249e-1 4.552051547153e-1 7.467001774097e-1 4.803077401385e-1 5.058899774368e-1 1.936646811242e-1 4.691710560859e-1 4.742722466658e-2 3.218692395316e-2 7.628968532762e-3 2.809970796253e-2 4.591112541404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000935589174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048415857568e-1 5.776867972453e-1 3.994009440069e-1 6.037173208096e-1 3.947955291473e-1 5.050796118597e-1 2.930940873580e-1 5.400820609437e-1 5.859876555068e-2 6.152714947713e-2 5.658355817448e-2 5.632878507676e-2 4.919939376803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019882915184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888813871736e-1 5.145028627708e-1 4.729176153733e-1 7.522787824593e-1 4.689757964038e-1 4.930913947815e-1 1.878883500522e-1 4.789213107614e-1 4.813706152925e-2 3.334979191020e-2 7.462742684735e-3 2.688377422954e-2 4.659204505462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980609178722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899353446950e-1 5.892599834436e-1 4.174484681274e-1 5.559836764318e-1 3.869379833765e-1 5.043898486540e-1 2.977903730167e-1 5.580985887953e-1 5.162306971305e-2 4.739535534592e-2 6.972828135422e-2 6.543226106193e-2 4.658594470629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995229202204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004453346095e-1 5.797933865779e-1 3.909227417696e-1 6.056450280806e-1 3.929068677820e-1 5.121853976465e-1 2.909758891982e-1 5.419019237029e-1 5.946914149440e-2 6.322939218048e-2 5.364811791828e-2 5.443690777719e-2 4.966907346680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016836414484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979477941346e-1 5.059445502282e-1 4.547602987724e-1 7.502635095060e-1 4.821121400841e-1 5.067697948497e-1 1.924016863032e-1 4.656588829983e-1 4.749975835092e-2 3.309416634071e-2 7.666965855711e-3 2.728774705370e-2 4.542912000701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994073010288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829387205372e-1 5.165773810076e-1 4.516989720635e-1 7.608634896801e-1 4.426086248729e-1 4.994583283682e-1 1.722482024165e-1 5.069523609450e-1 4.731260858268e-2 3.160797065623e-2 2.286437369782e-3 3.236162041171e-2 4.715829337680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991498589757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770468284160e-1 5.191858491795e-1 4.388950238003e-1 7.501380730981e-1 4.492876533158e-1 5.066946160144e-1 1.821915912272e-1 5.040492861443e-1 4.605892324671e-2 3.285404802135e-2 2.989641020234e-3 3.337996965141e-2 4.872708662180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995380805867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799608175683e-1 5.185747504172e-1 4.407896619547e-1 7.495837081972e-1 4.553596964107e-1 5.050784801180e-1 1.804944378424e-1 5.013515331137e-1 4.574730021323e-2 3.317516960092e-2 3.715149625281e-3 3.306380305550e-2 4.848629775042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994804972203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776384620817e-1 5.186235890194e-1 4.494332321850e-1 7.549521730180e-1 4.376244010278e-1 5.072769531070e-1 1.771862536086e-1 5.072484585686e-1 4.821749850286e-2 3.341938432835e-2 2.683873234889e-3 3.362807135176e-2 4.687262216875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994762823912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827789913966e-1 5.163562667023e-1 4.478849759725e-1 7.619223574367e-1 4.483715268723e-1 4.990905338403e-1 1.717370473578e-1 5.052965402895e-1 4.648260131067e-2 3.244251374831e-2 2.116062032622e-3 3.246767102595e-2 4.781573592647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995620743010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817282985865e-1 5.171914426337e-1 4.464379635709e-1 7.596487495600e-1 4.477560377870e-1 5.055369175820e-1 1.727577199342e-1 5.037041975166e-1 4.726906350342e-2 3.206965542594e-2 1.901135224783e-3 3.236354067870e-2 4.725602100650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994791487957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804452351483e-1 5.170289334706e-1 4.499621784303e-1 7.544990715797e-1 4.470082715623e-1 5.014875719180e-1 1.797082332710e-1 5.014532189070e-1 4.763005812050e-2 3.219417692651e-2 3.244523921553e-3 3.360061767779e-2 4.652939702352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018595995443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009440710923e-1 5.056469348935e-1 4.791481358780e-1 7.516008921483e-1 4.487954678024e-1 4.662844900427e-1 1.885167508218e-1 5.153432590282e-1 4.552278062736e-2 2.502734279876e-2 6.571071029113e-3 3.661768636547e-2 4.857711291507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996701154257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767497249264e-1 5.195990000760e-1 4.428548922519e-1 7.551073871545e-1 4.480876430262e-1 5.074361136227e-1 1.783823517877e-1 5.036151691787e-1 4.809823135292e-2 3.359907150087e-2 2.568982047261e-3 3.379811531344e-2 4.680447201831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994933406208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795655747727e-1 5.177501562128e-1 4.499661562224e-1 7.553009811958e-1 4.412954872119e-1 5.026151620297e-1 1.784518010195e-1 5.057029926560e-1 4.796826906268e-2 3.349865230225e-2 2.922190471863e-3 3.321189689979e-2 4.668408615065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019648874882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009444581371e-1 5.060576973542e-1 4.540501649902e-1 7.574705836248e-1 4.787325028548e-1 4.988656335822e-1 1.852149091334e-1 4.768212044366e-1 4.713400324863e-2 3.255431900088e-2 6.163901456050e-3 2.874997152716e-2 4.688952553603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994394527077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947488114868e-1 5.850682482219e-1 3.888405034858e-1 5.915254963006e-1 4.043814601621e-1 5.401702471793e-1 2.918575907283e-1 5.133536727047e-1 5.004268999228e-2 6.292152878278e-2 5.747952303005e-2 5.799781345300e-2 5.600694154947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997547575095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739315585138e-1 5.210830038911e-1 4.535622264184e-1 7.595609407644e-1 4.435389200038e-1 4.949934348672e-1 1.790349656382e-1 5.053917368808e-1 4.747897318279e-2 3.400331040714e-2 2.363396264886e-3 3.526122564484e-2 4.734388261813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007949772341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869124940685e-1 5.142808599583e-1 4.715843172200e-1 7.522761123339e-1 4.429785297546e-1 4.704667951537e-1 1.867121088681e-1 5.209099840682e-1 4.577803276770e-2 2.511281119505e-2 6.467483142672e-3 3.555338507745e-2 4.891685873341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973243421917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924561004272e-1 5.887054450529e-1 3.982411252735e-1 5.699396351126e-1 3.855046953301e-1 5.458687646148e-1 2.849578238875e-1 5.298467620421e-1 4.981648903964e-2 5.606015028764e-2 6.491957659309e-2 5.609663812807e-2 5.083021612787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037742800556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158362656191e-1 4.975187366321e-1 4.755123749423e-1 7.713450327207e-1 4.710053302663e-1 4.685845512195e-1 1.820052537996e-1 4.956240268908e-1 4.639372371285e-2 2.658273410023e-2 9.453855943162e-3 2.961308915729e-2 4.826782555159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023036509000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930834963234e-1 5.104079241932e-1 4.502348029879e-1 7.682670533039e-1 4.723509496827e-1 4.997230571699e-1 1.769570756256e-1 4.860698942792e-1 4.710511687352e-2 3.679805085587e-2 5.335284624468e-3 2.870583245131e-2 4.799797062857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005514338599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829520813685e-1 5.140459144159e-1 4.462242244372e-1 7.733530420692e-1 4.539285017268e-1 4.986190694248e-1 1.728031587649e-1 4.980378332498e-1 4.633365416660e-2 3.410764057523e-2 1.880091936875e-3 3.558136862749e-2 4.764775783513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999731540661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784994268786e-1 5.170769593047e-1 4.480446581532e-1 7.521103009495e-1 4.505793100480e-1 4.973495837777e-1 1.835861123813e-1 5.042708827753e-1 4.669145143218e-2 3.471627470448e-2 2.988696465750e-3 3.613913978306e-2 4.767874400747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993593990594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763421873510e-1 5.201290378059e-1 4.455109149587e-1 7.506740947064e-1 4.421451875448e-1 5.101202569663e-1 1.796823700489e-1 5.028343132285e-1 4.905508360203e-2 3.375296998876e-2 2.407901472455e-3 3.465777415947e-2 4.628189876084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984122599007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889146706051e-1 5.873952863168e-1 3.855104818455e-1 5.884943088553e-1 3.891434336806e-1 5.493177469358e-1 2.894745042061e-1 5.229807273084e-1 5.073524219041e-2 6.069996975970e-2 6.050656253766e-2 5.691889982864e-2 5.403076493691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981104415900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920082099560e-1 5.866067778841e-1 3.881226187179e-1 5.805581032743e-1 3.943960007573e-1 5.472195486791e-1 2.898088982094e-1 5.220494771079e-1 5.000546506416e-2 5.980928049884e-2 6.301764981502e-2 5.491360901963e-2 5.258877691639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012062301509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918212813170e-1 5.113366399498e-1 4.647210028805e-1 7.606536180716e-1 4.419243701644e-1 4.765935935002e-1 1.811732306689e-1 5.223069515984e-1 4.653260279321e-2 2.598819148582e-2 4.963932390294e-3 3.512702675535e-2 4.891985993343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997079487641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769188353468e-1 5.188122074260e-1 4.465403110945e-1 7.542983821583e-1 4.450884121901e-1 5.062929710935e-1 1.785317043252e-1 5.061438597730e-1 4.790828275543e-2 3.328333633162e-2 2.368643815170e-3 3.407073813223e-2 4.682180319880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997909730920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784395427414e-1 5.186079049143e-1 4.420217372923e-1 7.585098283029e-1 4.443194047582e-1 5.081450109942e-1 1.757990945599e-1 5.082195231480e-1 4.720079595809e-2 3.321348641833e-2 1.866708510621e-3 3.353596726806e-2 4.803072605366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012981128520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907677799433e-1 5.106571025646e-1 4.397293577447e-1 7.570521308999e-1 4.709031357085e-1 5.147825720737e-1 1.840105703659e-1 4.836335959444e-1 4.801847026425e-2 3.363921449202e-2 5.149704218686e-3 2.760047505144e-2 4.703701924883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994992897195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767391587844e-1 5.197486911412e-1 4.479629269573e-1 7.539122628889e-1 4.406449888285e-1 5.094771025254e-1 1.766724515505e-1 5.050755125632e-1 4.856038265395e-2 3.387513610025e-2 2.413000472317e-3 3.338042875183e-2 4.653085397746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993926257046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805801939528e-1 5.180616404982e-1 4.402812317955e-1 7.523329448995e-1 4.505329560554e-1 5.047918806594e-1 1.783512143517e-1 5.051910601895e-1 4.575141625036e-2 3.316162114884e-2 3.098313897824e-3 3.288063974927e-2 4.891114359738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978907635022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916813271887e-1 5.853908680324e-1 4.212629757449e-1 5.610134805674e-1 3.910350360602e-1 4.970019913087e-1 2.961532709218e-1 5.575722950556e-1 5.174120778827e-2 4.719554386148e-2 6.850563813672e-2 6.323260931365e-2 4.712139104175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016630677852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939937316947e-1 5.101871535900e-1 4.606612613516e-1 7.511307293795e-1 4.643679576427e-1 5.021984088334e-1 1.880712005791e-1 4.842289357523e-1 4.755086964126e-2 3.225169979564e-2 7.056850672401e-3 2.829168020721e-2 4.664019871161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998306346623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753029090130e-1 5.198866125360e-1 4.431910356395e-1 7.588029809927e-1 4.437813611481e-1 5.078348509961e-1 1.759041370736e-1 5.090916074490e-1 4.763208934024e-2 3.480750254235e-2 1.692518188788e-3 3.272340035890e-2 4.765534134500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001633194674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804537951345e-1 5.161005050387e-1 4.480899588134e-1 7.653399300483e-1 4.429109218066e-1 5.048184380822e-1 1.755400341194e-1 5.037112540717e-1 4.815044149851e-2 3.536449207733e-2 2.076722466168e-3 3.277529433938e-2 4.630140717733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996490692703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770285553846e-1 5.185553729033e-1 4.381084616184e-1 7.548566663036e-1 4.501674096181e-1 5.122286834186e-1 1.792708194438e-1 5.002301660287e-1 4.758783502819e-2 3.600617476052e-2 2.713958662341e-3 3.263420047294e-2 4.710238906030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018629291345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952654582146e-1 5.070714213968e-1 4.636817251819e-1 7.666231949371e-1 4.496490131817e-1 5.032723793069e-1 1.808609191995e-1 4.886539012748e-1 4.951827762984e-2 3.343147111913e-2 5.734627579858e-3 2.934945807790e-2 4.551744424480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002938409559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815587502166e-1 5.166342800917e-1 4.507901052554e-1 7.610268295945e-1 4.419695039615e-1 5.080616651526e-1 1.740334531962e-1 5.025033816539e-1 4.936947906507e-2 3.666589760259e-2 1.992222527470e-3 3.287770244039e-2 4.545513880129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998888370124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765489088114e-1 5.192465780743e-1 4.460842010756e-1 7.611526597762e-1 4.495661231989e-1 5.026890819427e-1 1.731124778733e-1 5.054452836910e-1 4.705559306799e-2 3.587743535824e-2 1.821816472993e-3 3.259577704023e-2 4.769243374150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013789014332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927848087284e-1 5.099409667399e-1 4.418361294840e-1 7.507608508335e-1 4.740799537610e-1 5.125780445178e-1 1.875461753263e-1 4.817765507217e-1 4.776807918932e-2 3.388712067737e-2 6.171981785495e-3 2.756682506994e-2 4.709152749709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998804735409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800890478996e-1 5.174240395316e-1 4.406785197378e-1 7.605729254152e-1 4.466115535847e-1 5.073230823442e-1 1.748071553289e-1 5.070825817929e-1 4.681142453521e-2 3.358099195072e-2 1.914084122686e-3 3.367911353864e-2 4.823021562665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996875247511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801260575620e-1 5.172782608097e-1 4.417511270691e-1 7.614124706153e-1 4.457241045271e-1 5.064026756767e-1 1.730156434269e-1 5.078775649926e-1 4.710337179163e-2 3.348731320445e-2 1.728371733197e-3 3.323433625057e-2 4.773394985204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998555001241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797109032244e-1 5.174541124782e-1 4.429743147200e-1 7.588575623953e-1 4.431785734149e-1 5.076137277531e-1 1.767647006168e-1 5.081067917237e-1 4.784972150879e-2 3.274485776406e-2 2.058125899959e-3 3.416217077682e-2 4.707943896527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990401595781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912376779992e-1 5.853998302935e-1 4.024218513559e-1 5.887200997451e-1 3.895566443667e-1 5.360287730322e-1 2.939116666277e-1 5.200274949173e-1 5.078443720287e-2 5.956817009141e-2 5.997391539628e-2 5.908190137905e-2 5.368913337377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975113355021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887319248061e-1 5.873473314153e-1 3.837059296388e-1 5.767686808921e-1 4.002144669697e-1 5.508132779671e-1 2.898784959511e-1 5.202590096092e-1 4.865861981862e-2 6.060087760858e-2 6.362609296758e-2 5.185490884596e-2 5.265373853039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016833096016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937005522438e-1 5.086467567239e-1 4.644643470604e-1 7.642140370331e-1 4.473986393230e-1 4.790659395844e-1 1.807491870985e-1 5.172848398249e-1 4.652412932126e-2 2.655144264340e-2 4.814264004096e-3 3.439935146093e-2 4.901960969473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995090017736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750000104988e-1 5.199097945909e-1 4.495225612232e-1 7.526976254283e-1 4.381724570991e-1 5.024105704326e-1 1.789285686637e-1 5.114325622245e-1 4.778179974201e-2 3.517274002655e-2 2.203344232771e-3 3.473519862816e-2 4.712278494513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023140607859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998935437040e-1 5.063547246257e-1 4.614959016815e-1 7.668728489279e-1 4.550198887636e-1 4.813045180575e-1 1.753824317475e-1 5.128406466623e-1 4.630350257692e-2 2.701118318020e-2 3.353881284838e-3 3.707349215723e-2 5.023404448948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015810286486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977007399810e-1 5.080694119968e-1 4.426745425539e-1 7.607590476913e-1 4.679222392269e-1 5.119713368568e-1 1.785980265237e-1 4.855735462087e-1 4.871457202667e-2 3.366744708791e-2 4.039356757092e-3 2.907193382756e-2 4.704808574802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998260328693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775818858896e-1 5.182581000651e-1 4.506766768573e-1 7.604608237833e-1 4.392333954403e-1 5.053920279786e-1 1.775744842982e-1 5.050143246179e-1 4.849583033907e-2 3.406044616486e-2 2.395772137629e-3 3.300575763488e-2 4.611080348667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998306908246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791874618737e-1 5.177084279495e-1 4.425446484720e-1 7.632036219294e-1 4.476569162989e-1 5.045055898140e-1 1.722987246951e-1 5.074851031814e-1 4.678822525552e-2 3.444849322826e-2 1.827323962679e-3 3.264493103916e-2 4.800744054640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985796750266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863959666656e-1 5.866644728698e-1 4.036807613686e-1 5.827435736824e-1 3.879379192457e-1 5.340134813568e-1 2.997513943549e-1 5.197475158823e-1 5.116406264709e-2 6.016461501416e-2 6.066691654458e-2 5.920589411654e-2 5.366017651755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013592555711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966069778544e-1 5.082657316958e-1 4.511221799817e-1 7.531272441523e-1 4.672749928667e-1 5.032249649901e-1 1.839611468076e-1 4.872783067092e-1 4.760043183183e-2 3.290034388583e-2 5.298330227197e-3 2.946828422483e-2 4.746362048317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991997428996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762703464432e-1 5.200208979536e-1 4.436556510420e-1 7.526892783239e-1 4.429571684801e-1 5.076958836151e-1 1.789940588125e-1 5.064052499453e-1 4.800901967709e-2 3.308269291565e-2 2.670763315661e-3 3.273431787598e-2 4.681210059577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992652389348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764748285701e-1 5.190347548198e-1 4.505710533665e-1 7.525053151765e-1 4.364857469060e-1 5.019535739350e-1 1.810086100966e-1 5.114935253009e-1 4.794766108381e-2 3.234523410326e-2 2.868415692921e-3 3.335016760441e-2 4.661350269232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016549885724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960255636536e-1 5.084281166818e-1 4.436493355057e-1 7.525977204416e-1 4.767060320779e-1 5.098047423086e-1 1.873820178143e-1 4.803449104932e-1 4.740232531800e-2 3.348902807285e-2 6.500014054037e-3 2.714335098768e-2 4.707672831461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977538927226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869740477601e-1 5.874973866677e-1 3.842554902032e-1 5.716107298077e-1 4.047387338536e-1 5.484130750562e-1 2.967990763485e-1 5.172975489012e-1 4.875380687801e-2 6.110064224621e-2 6.544269125743e-2 5.260406288525e-2 5.205163536114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015649721526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937980288560e-1 5.094637659282e-1 4.683088509325e-1 7.587777542164e-1 4.457791382342e-1 4.776340606660e-1 1.812009919609e-1 5.187087942926e-1 4.645453192404e-2 2.616387138403e-2 5.167921675598e-3 3.548664477351e-2 4.870536668183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997370367337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775806650831e-1 5.191504665977e-1 4.425793069087e-1 7.556482994928e-1 4.415576824713e-1 5.087974507574e-1 1.788012843740e-1 5.066972650435e-1 4.835276391557e-2 3.373666728361e-2 2.378600719533e-3 3.496243203956e-2 4.712748265046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994184436049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783379598539e-1 5.186583238238e-1 4.437139578029e-1 7.588981572056e-1 4.446732486110e-1 5.085628232016e-1 1.731375235182e-1 5.065927324883e-1 4.757700780076e-2 3.231312355562e-2 1.895072552195e-3 3.257314389201e-2 4.725136174341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998379414628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802696848241e-1 5.171731650154e-1 4.444316564723e-1 7.574522507269e-1 4.441746430734e-1 5.046857129685e-1 1.781525661059e-1 5.081375657148e-1 4.693958563460e-2 3.297426395245e-2 2.446025621511e-3 3.361255352509e-2 4.792974099269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999340262896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798576796702e-1 5.169746143057e-1 4.529527083584e-1 7.567667932781e-1 4.408205049463e-1 4.980004132087e-1 1.782747184675e-1 5.099382647669e-1 4.735201207038e-2 3.300591771262e-2 2.920111453226e-3 3.516747232422e-2 4.730905233413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018562183290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946322529912e-1 5.083445924003e-1 4.741567686665e-1 7.543880366665e-1 4.465663979584e-1 4.716690490534e-1 1.862848411702e-1 5.200891677845e-1 4.584664540035e-2 2.588870804780e-2 5.970094070285e-3 3.602641807600e-2 4.869921100450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994585607436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795497414932e-1 5.185260970719e-1 4.394440920246e-1 7.514153357807e-1 4.487613406344e-1 5.055914490104e-1 1.784349284512e-1 5.075698359274e-1 4.630477088244e-2 3.312674672036e-2 2.808391096340e-3 3.409090635698e-2 4.896197198575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995815955657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790577071424e-1 5.183017272139e-1 4.472124050122e-1 7.600399226279e-1 4.436121689421e-1 5.067565463231e-1 1.719962986243e-1 5.068086089385e-1 4.787925167524e-2 3.236841750479e-2 1.888809034482e-3 3.292166874350e-2 4.697242387466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997978774619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803358116507e-1 5.166269694240e-1 4.495349672068e-1 7.581915258320e-1 4.452882025634e-1 5.035921046419e-1 1.770825865492e-1 5.035383577212e-1 4.784408208397e-2 3.246324304211e-2 2.628689591925e-3 3.439521265124e-2 4.645702166088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997513106257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812384849614e-1 5.170497911497e-1 4.415102841383e-1 7.617532377328e-1 4.453610921436e-1 5.069725899635e-1 1.732608714674e-1 5.078424924810e-1 4.740684174775e-2 3.252566241978e-2 2.187066656632e-3 3.296106411996e-2 4.744362727528e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989938666557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200918424449e0 4.084050855770e-1 1.162953540454e0 1.139214682243e0 1.871346253638e0 1.489923224718e-1 7.719202743214e-2 -6.729310037097e-2 5.208583057699e-3 1.701990409003e-2 1.272695497008e-2 9.679794962134e-3 3.574193582156e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987505554755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203580593615e0 4.067333144711e-1 1.693399942333e0 1.130882838794e0 1.349693459621e0 -1.270065038712e-2 7.518445555566e-2 9.317659277301e-2 3.914472702842e-3 1.133820535743e-2 1.274369129235e-2 1.491454237487e-2 4.644096252543e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980522167475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196904289703e0 4.110205806157e-1 1.691722369359e0 1.126567458310e0 1.345591200918e0 -1.026435213405e-2 7.619403084829e-2 9.517950355944e-2 3.836620159647e-3 1.147649208630e-2 1.278074238187e-2 1.502895838767e-2 4.484273280325e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992715163202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205981108345e0 4.053434740718e-1 1.167821483635e0 1.143157467248e0 1.867415573255e0 1.434237794946e-1 7.814575914718e-2 -6.681274167294e-2 5.352944761656e-3 1.710093778558e-2 1.244437159123e-2 9.737545690287e-3 3.603459849281e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995391961563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226725370986e0 3.943300056822e-1 1.691112292574e0 1.137113818108e0 1.352164908227e0 -1.400660270784e-2 7.470808963782e-2 8.635426721147e-2 3.991158781519e-3 1.107830484171e-2 1.244950876999e-2 1.461344590175e-2 4.757393549759e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989042456319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208612426429e0 4.037056778676e-1 1.698710363429e0 1.125529658509e0 1.346151526375e0 -1.275482538020e-2 7.613863284112e-2 9.509792010122e-2 4.158558599839e-3 1.118309934633e-2 1.288092858513e-2 1.482806636439e-2 4.800423252277e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994131416904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226341812753e0 3.953199020801e-1 1.171044361215e0 1.137363545706e0 1.868999824445e0 1.399828729711e-1 7.525397004864e-2 -6.718428440780e-2 4.928435317935e-3 1.670320214514e-2 1.255000353683e-2 9.189717075510e-3 3.638054017069e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995124256516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222128785913e0 3.987490761125e-1 1.656735214721e0 1.125430727584e0 1.398902310329e0 -4.988457132304e-3 7.579712182639e-2 7.448959825153e-2 3.752022645053e-3 1.147876323745e-2 1.233049049103e-2 1.546506090717e-2 4.853541629821e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951000733363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160327275950e0 4.311255723026e-1 1.125995296269e0 1.111678887766e0 1.837467072881e0 1.888533937785e-1 8.784991964177e-2 -4.404290606776e-2 5.416591707644e-3 1.742147943775e-2 1.510421179649e-2 9.568122641663e-3 4.235815257999e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984857986549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205755930654e0 4.071983489060e-1 1.661447792575e0 1.121354120220e0 1.378142495391e0 -2.926604421286e-3 8.045429965179e-2 8.472319918323e-2 3.937620470243e-3 1.160889053787e-2 1.253653332385e-2 1.573460072617e-2 4.890759331697e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978480098583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200217699152e0 4.102809616438e-1 1.680270546588e0 1.115719974164e0 1.364820412329e0 -6.580709615788e-3 7.805318979933e-2 8.803924771797e-2 3.737398686892e-3 1.150043498669e-2 1.263867700147e-2 1.527849665375e-2 4.503769476213e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978820698854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193857987244e0 4.124435762287e-1 1.699521432559e0 1.116158785231e0 1.337496355218e0 -9.973424036700e-3 7.863287712197e-2 1.022130069060e-1 4.101711516660e-3 1.134099995482e-2 1.317450667945e-2 1.506480761813e-2 4.788076612352e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972013953801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192205381862e0 4.144329735176e-1 1.685826906199e0 1.110534940827e0 1.342617916988e0 -6.690930038634e-3 8.086901994147e-2 1.035122049005e-1 4.161936364241e-3 1.145883340577e-2 1.312220432477e-2 1.514239431298e-2 4.820171196747e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972716531161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189147961326e0 4.155699245383e-1 1.682149015022e0 1.107298660700e0 1.351463008579e0 -3.922825360653e-3 8.027354783088e-2 1.019791851811e-1 4.017498336482e-3 1.145282013703e-2 1.337954846664e-2 1.508300247222e-2 4.825183931874e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000551136075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233780680719e0 3.908856289150e-1 1.692912880651e0 1.137827248733e0 1.360629302274e0 -1.555417042464e-2 7.291159309874e-2 8.075875502780e-2 3.833151685789e-3 1.105210520241e-2 1.229715023974e-2 1.454848832846e-2 4.668321624717e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984064460735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208993682050e0 4.039528144371e-1 1.164918631664e0 1.128532770727e0 1.856817628269e0 1.538728608351e-1 7.823067350317e-2 -5.965833367607e-2 5.263270933614e-3 1.667856746170e-2 1.327381629141e-2 9.238055380781e-3 3.950022858403e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989434159252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216726796328e0 4.000165466364e-1 1.179231955603e0 1.125407328635e0 1.860924291380e0 1.479949072218e-1 7.572609582857e-2 -6.436090420003e-2 5.121363100324e-3 1.652877069229e-2 1.308276498561e-2 9.254029714121e-3 3.780213327049e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969703997842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184052832643e0 4.183102922434e-1 1.680003409491e0 1.117572625783e0 1.338000300889e0 -1.955974488088e-3 8.005987986648e-2 1.047015267515e-1 4.147649034562e-3 1.154585958902e-2 1.336571293868e-2 1.514751374667e-2 4.752369354772e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.304844150650e-3" y3="-2.239257196337e-2" z3="5.978648362763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190340924327e0" y3="6.882528820341e-1" z3="-7.785523172478e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167352050949e0" y3="2.132515810746e0" z3="-2.641453284385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.947847273969e-2" y3="2.886186479558e0" z3="6.494576649031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510273413084e0" y3="-1.006167147309e-2" z3="1.193864715177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267441285467e0" y3="6.810935709274e-1" z3="-1.772771786293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274010296808e0" y3="2.181756102092e0" z3="-1.080138508256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507873218803e0" y3="2.867680335785e0" z3="2.135019478062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944964336790e0" y3="1.222064975002e-2" z3="1.186920250892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699955870744e0" y3="7.166435195736e-1" z3="9.878928794597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680651653838e0" y3="2.138540670208e0" z3="1.090537856782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899606174241e0" y3="2.884589871962e0" z3="-1.143453870174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368179737916e0" y3="-2.232358789654e-2" z3="2.343127335687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170441294231e0" y3="6.848287788452e-1" z3="-6.596191122694e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192936546050e0" y3="2.132860121265e0" z3="-2.252645123607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395737970659e0" y3="2.876818002796e0" z3="1.156378805808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873703754067e0" y3="-2.229258994267e-2" z3="1.195017182628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636701421703e0" y3="6.766841045084e-1" z3="-1.660176954251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638616713636e0" y3="2.179636843512e0" z3="-8.307077684239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860272645957e0" y3="2.857851011937e0" z3="3.020785006179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229886500104e1" y3="-1.327558901099e-2" z3="2.303240930196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106144939867e1" y3="6.988250347687e-1" z3="2.085650761283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106089164741e1" y3="2.136723346381e0" z3="2.879430419837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227004109822e1" y3="2.862022086056e0" z3="2.795728390436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472459308655e1" y3="1.285236751096e-2" z3="1.356367615184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351470671716e1" y3="6.893732399526e-1" z3="1.300356534078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348435584838e1" y3="2.137763074542e0" z3="-8.071758941152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475352276960e1" y3="2.892508335672e0" z3="-8.700096533369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724999360567e1" y3="-2.275032672120e-2" z3="-2.467161536975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594975490340e1" y3="7.454685183693e-1" z3="-2.894710094115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600007485609e1" y3="2.159780879301e0" z3="2.221547106249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719551328192e1" y3="2.831114333922e0" z3="1.321932386255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969052948930e1" y3="1.841110450284e-2" z3="8.630271360191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846491113689e1" y3="7.340560665951e-1" z3="1.070287089905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842164788829e1" y3="2.109400322844e0" z3="5.762743238729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964827208463e1" y3="2.861448138613e0" z3="-1.529042897249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281099603413e-2" y3="4.255430068691e0" z3="2.623987162148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234922446422e0" y3="4.961593350941e0" z3="2.663012123347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227637506065e0" y3="6.392108785527e0" z3="3.172981125506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.258013684047e-4" y3="7.098393222590e0" z3="3.525598489039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492432331867e0" y3="4.283028482346e0" z3="3.576441810932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252699097243e0" y3="4.989087326869e0" z3="3.754889703831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240622333373e0" y3="6.388675871163e0" z3="3.952120790794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479323531533e0" y3="7.115940140956e0" z3="3.269459786224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932713389888e0" y3="4.296060463534e0" z3="2.465935796962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719102934662e0" y3="4.988279568189e0" z3="3.848831833187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733013824274e0" y3="6.409693023966e0" z3="3.167621826849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931748640882e0" y3="7.081270480994e0" z3="8.509059473349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378303747030e0" y3="4.245505384974e0" z3="2.785502422274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145509220739e0" y3="4.975274473427e0" z3="2.706039207823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166210318866e0" y3="6.394539554109e0" z3="1.695602885982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390815716733e0" y3="7.059684014340e0" z3="6.256044070154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845525807527e0" y3="4.264013925989e0" z3="4.283985130243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609870043037e0" y3="4.965454487709e0" z3="3.608928598233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612047430674e0" y3="6.368036852004e0" z3="2.326785896558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848032744755e0" y3="7.053277731153e0" z3="1.674600363104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228944141906e1" y3="4.256922140154e0" z3="3.791900768645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107338116073e1" y3="4.975235413050e0" z3="4.594885692480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105062742391e1" y3="6.391302020094e0" z3="3.524049036541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229608968595e1" y3="7.115970678142e0" z3="3.235475155432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474635090989e1" y3="4.307405137738e0" z3="2.538892869937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353701701613e1" y3="4.986024509542e0" z3="3.646101087284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352937194733e1" y3="6.395334464357e0" z3="4.119831238652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476154511557e1" y3="7.100242485722e0" z3="3.480750364767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721638524862e1" y3="4.265307783706e0" z3="1.835448925349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598072040464e1" y3="4.985282649602e0" z3="2.571021549951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596519961864e1" y3="6.389911815403e0" z3="2.723876983689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716785501143e1" y3="7.121931672481e0" z3="-8.899214851676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967507895826e1" y3="4.275628968359e0" z3="1.778514550257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842978435052e1" y3="4.941759769542e0" z3="1.694375037379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846570104167e1" y3="6.372236044372e0" z3="-9.833830229794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968456392613e1" y3="7.105527621949e0" z3="1.710812693880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.389375568520e-2" y3="8.490001889869e0" z3="2.130831521127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229093124607e0" y3="9.213999506557e0" z3="2.027134974080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229614081939e0" y3="1.064636120230e1" z3="1.964632739775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.433318821842e-2" y3="1.136977364347e1" z3="1.068302371922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.462443684391e0" y3="8.479999634917e0" z3="1.594013488709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218322750240e0" y3="9.178467996777e0" z3="-7.138375734466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248829749069e0" y3="1.066137932460e1" z3="-1.483273224533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504834210252e0" y3="1.136554471523e1" z3="1.460357819366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908725542266e0" y3="8.481303549378e0" z3="-3.290866984890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648647579711e0" y3="9.237280418667e0" z3="-1.953601297982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703471538018e0" y3="1.066649698991e1" z3="1.144150121470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926584898795e0" y3="1.134968940657e1" z3="2.682878106160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417961201114e0" y3="8.491594500413e0" z3="-2.170498615964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161431293075e0" y3="9.262517474305e0" z3="-3.298366163473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163213851158e0" y3="1.066044480040e1" z3="1.188819778607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372124930477e0" y3="1.132698651422e1" z3="2.790413972017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839274630726e0" y3="8.475278828356e0" z3="-1.799672398941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625107320748e0" y3="9.232056411955e0" z3="7.011109668444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618382388921e0" y3="1.060654668044e1" z3="1.937552378093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865148528260e0" y3="1.132957197455e1" z3="2.237814872581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231911940742e1" y3="8.466378018131e0" z3="4.928863623821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111124908688e1" y3="9.221416213422e0" z3="-2.640766606325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108527715897e1" y3="1.066325769346e1" z3="4.625575994264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228949288268e1" y3="1.136278898105e1" z3="1.480728521085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478798906755e1" y3="8.502121826970e0" z3="1.182380972878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355891623508e1" y3="9.149712887737e0" z3="-2.123858023538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353453939504e1" y3="1.070069519151e1" z3="-2.067566924474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477883488573e1" y3="1.138266118826e1" z3="7.074073837631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720962874145e1" y3="8.553808188842e0" z3="1.433149955622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598043943773e1" y3="9.240822292226e0" z3="1.141794353250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598562316432e1" y3="1.066628501946e1" z3="7.522042450375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722416358379e1" y3="1.133413844833e1" z3="1.436853427975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966227401263e1" y3="8.507847935554e0" z3="1.985004104926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842339419271e1" y3="9.224979807979e0" z3="2.090963866550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843204932511e1" y3="1.064401918292e1" z3="2.555496846504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967062924696e1" y3="1.135910963934e1" z3="2.646116870749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.651734880991e-3" y3="1.274622526889e1" z3="9.099253206446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203191067436e0" y3="1.348317025077e1" z3="1.897027140150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221929969547e0" y3="1.488624739840e1" z3="4.964199662073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.086411258303e-3" y3="1.560251165936e1" z3="-3.506085869683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498914540580e0" y3="1.275582948140e1" z3="2.362201587640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268502839529e0" y3="1.342262762587e1" z3="-1.620409583259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.290095184457e0" y3="1.489448605913e1" z3="-3.376151564696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493212008533e0" y3="1.561576078384e1" z3="6.062870889349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916978908363e0" y3="1.276078370267e1" z3="4.202998315206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696159501534e0" y3="1.347116110470e1" z3="3.494466707275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687334687210e0" y3="1.490223183930e1" z3="2.645433862021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920418135371e0" y3="1.560527895156e1" z3="2.701764567816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383975571492e0" y3="1.275556398816e1" z3="4.098454520291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156465923889e0" y3="1.346562720215e1" z3="4.309462436679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162050776837e0" y3="1.487982166916e1" z3="3.209853642584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383202297397e0" y3="1.555412254913e1" z3="1.618573123286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853373063758e0" y3="1.273860693198e1" z3="3.095432488534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609861900471e0" y3="1.345720571898e1" z3="3.341970351010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587903643647e0" y3="1.484974160039e1" z3="1.829418900863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824416742342e0" y3="1.557073458176e1" z3="-1.822624306880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229508988335e1" y3="1.275246437421e1" z3="3.516611847041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107158212216e1" y3="1.342963135521e1" z3="3.044077945930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109822718446e1" y3="1.483252899959e1" z3="-7.019303982854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233933899275e1" y3="1.557218648939e1" z3="5.994616126704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473472237529e1" y3="1.278268601680e1" z3="2.116824700972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353479789500e1" y3="1.347524429679e1" z3="3.092694329085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352833733098e1" y3="1.491249091208e1" z3="2.259656069146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478075642642e1" y3="1.563727305992e1" z3="2.408890682337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725774388282e1" y3="1.277079319386e1" z3="-8.101977652517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596764115368e1" y3="1.351828767900e1" z3="-3.878773304959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600336612030e1" y3="1.494279338589e1" z3="2.461593356617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722670359040e1" y3="1.562013320627e1" z3="2.784188263958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967974932746e1" y3="1.277909964384e1" z3="2.799844529987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847710425083e1" y3="1.350075156511e1" z3="2.097800605812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846543675730e1" y3="1.489670054468e1" z3="2.460898151025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969625932146e1" y3="1.560135799512e1" z3="1.868068765954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.014479897819e-3" y3="1.708108745012e1" z3="-2.055337734068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220458600074e0" y3="1.775351856653e1" z3="1.772684712343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218852957907e0" y3="1.915970509752e1" z3="2.457088536388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.129684362718e-2" y3="1.985789085182e1" z3="1.880607440817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477381958594e0" y3="1.701811073091e1" z3="1.400101727907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267754019062e0" y3="1.775995127623e1" z3="5.754786728852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263221267707e0" y3="1.913605289593e1" z3="1.808733894169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499443618475e0" y3="1.985226137788e1" z3="2.326193002996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907304229889e0" y3="1.699879618721e1" z3="1.745384460098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704797440941e0" y3="1.772307754487e1" z3="2.486220325356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716956926912e0" y3="1.914569245288e1" z3="2.471900911571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941690338125e0" y3="1.986595838929e1" z3="1.819475858524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402276599188e0" y3="1.697720105768e1" z3="-1.999552669795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121066468147e0" y3="1.773142393845e1" z3="-1.502684852228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159203143068e0" y3="1.916544905032e1" z3="8.821938138706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378660928383e0" y3="1.983984454080e1" z3="7.698008105649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848277420424e0" y3="1.703055411380e1" z3="-1.349866325280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640670944410e0" y3="1.773207884307e1" z3="8.327250860606e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626468091770e0" y3="1.912687028018e1" z3="5.864094516253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854650641698e0" y3="1.982746917355e1" z3="1.291976621209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230042761840e1" y3="1.698696910939e1" z3="-2.765893290857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105759993941e1" y3="1.772257103494e1" z3="-2.342220346664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108238155674e1" y3="1.912072136752e1" z3="9.976076438688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231318265851e1" y3="1.985024584885e1" z3="1.404050556629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480020042961e1" y3="1.703033956068e1" z3="1.405290941065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358096550021e1" y3="1.774676994036e1" z3="-2.211781626274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354540080942e1" y3="1.918023048462e1" z3="4.248538993177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475579076956e1" y3="1.987550834477e1" z3="5.428418138124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722917820267e1" y3="1.703627308376e1" z3="3.099553094288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600750605890e1" y3="1.773984386176e1" z3="2.122899376093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600682003291e1" y3="1.915892042780e1" z3="8.722653453964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721870761992e1" y3="1.983371171260e1" z3="6.846704570860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969183144884e1" y3="1.703432018291e1" z3="2.395165335729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845995917143e1" y3="1.774189275599e1" z3="3.182978573480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844765482505e1" y3="1.915167492255e1" z3="2.345708503426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967914891278e1" y3="1.987362415668e1" z3="2.136742078806e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.116253992413e-1" y3="1.643161622989e1" z3="-1.516773895650e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.710319535328e0" y3="1.731479764046e1" z3="-1.430758485117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299078111996e1" y3="1.735677458555e1" z3="-1.499665944853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406727196604e0" y3="1.403343810642e1" z3="-1.477698637411e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046551528667e1" y3="1.507963903325e1" z3="-1.388708841733e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660206188956e1" y3="1.316795011928e1" z3="-1.314550779939e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249309078799e0" y3="9.884839850404e0" z3="-1.377634874487e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892059608155e0" y3="8.933029266761e0" z3="-1.535214698769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353079367260e1" y3="9.937837267296e0" z3="-1.423761738626e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.149721952719e0" y3="8.816210896739e0" z3="-1.507155977552e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043437227816e1" y3="8.807514144250e0" z3="-1.480129648654e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778461925401e1" y3="6.714838851753e0" z3="-1.342997706265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851995505566e0" y3="2.569487973237e0" z3="-1.453401396980e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504999173506e0" y3="2.589049684840e0" z3="-1.412650866486e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405711276576e1" y3="2.556675380078e0" z3="-1.351769364833e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298358350659e0" y3="1.463685623519e0" z3="-1.391563025641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.697704773107e0" y3="1.507516732893e0" z3="-1.384926024254e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661118548824e1" y3="3.380365528008e-1" z3="-1.512993902828e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0073,-.0224,.0598;-1.1903,.6883,-.0078;-1.1674,2.1325,-.2641;.0295,2.8862,.0649;2.5103,-.0101,.1194;1.2674,.6811,-.1773;1.274,2.1818,-.108;2.5079,2.8677,.2135;4.945,.0122,.1187;3.7,.7166,.0988;3.6807,2.1385,.1091;4.8996,2.8846,-.1143;7.3682,-.0223,.0234;6.1704,.6848,-.0066;6.1929,2.1329,-.2253;7.3957,2.8768,.1156;9.8737,-.0223,.1195;8.6367,.6767,-.166;8.6386,2.1796,-.0831;9.8603,2.8579,.3021;12.2989,-.0133,.2303;11.0614,.6988,.2086;11.0609,2.1367,.2879;12.27,2.862,.2796;14.7246,.0129,.0136;13.5147,.6894,.13;13.4844,2.1378,-.0807;14.7535,2.8925,-.087;17.25,-.0228,-.2467;15.9498,.7455,-.2895;16.0001,2.1598,.0222;17.1955,2.8311,.1322;19.6905,.0184,.0863;18.4649,.7341,.0107;18.4216,2.1094,.0576;19.6483,2.8614,-.1529;.0128,4.2554,.2624;-1.2349,4.9616,.2663;-1.2276,6.3921,.3173;.0003,7.0984,.3526;2.4924,4.283,.3576;1.2527,4.9891,.3755;1.2406,6.3887,.3952;2.4793,7.1159,.3269;4.9327,4.2961,.2466;3.7191,4.9883,.3849;3.733,6.4097,.3168;4.9317,7.0813,.0851;7.3783,4.2455,.2786;6.1455,4.9753,.2706;6.1662,6.3945,.1696;7.3908,7.0597,.0626;9.8455,4.264,.4284;8.6099,4.9655,.3609;8.612,6.368,.2327;9.848,7.0533,.1675;12.2894,4.2569,.3792;11.0734,4.9752,.4595;11.0506,6.3913,.3524;12.2961,7.116,.3235;14.7464,4.3074,.2539;13.537,4.986,.3646;13.5294,6.3953,.412;14.7615,7.1002,.3481;17.2164,4.2653,.1835;15.9807,4.9853,.2571;15.9652,6.3899,.2724;17.1679,7.1219,-.089;19.6751,4.2756,.1779;18.4298,4.9418,.1694;18.4657,6.3722,-.0983;19.6846,7.1055,.1711;-.0239,8.49,.2131;-1.2291,9.214,.2027;-1.2296,10.6464,.1965;-.0143,11.3698,.1068;2.4624,8.48,.1594;1.2183,9.1785,-.0714;1.2488,10.6614,-.1483;2.5048,11.3655,.146;4.9087,8.4813,-.3291;3.6486,9.2373,-.1954;3.7035,10.6665,.1144;4.9266,11.3497,.2683;7.418,8.4916,-.217;6.1614,9.2625,-.3298;6.1632,10.6604,.1189;7.3721,11.327,.279;9.8393,8.4753,-.18;8.6251,9.2321,.0701;8.6184,10.6065,.1938;9.8651,11.3296,.2238;12.3191,8.4664,.0493;11.1112,9.2214,-.2641;11.0853,10.6633,.0463;12.2895,11.3628,.1481;14.788,8.5021,.1182;13.5589,9.1497,-.2124;13.5345,10.7007,-.2068;14.7788,11.3827,.0707;17.2096,8.5538,.1433;15.9804,9.2408,.1142;15.9856,10.6663,.0752;17.2242,11.3341,.1437;19.6623,8.5078,.1985;18.4234,9.225,.2091;18.432,10.644,.2555;19.6706,11.3591,.2646;.0017,12.7462,.091;-1.2032,13.4832,.1897;-1.2219,14.8862,.0496;-.0081,15.6025,-.3506;2.4989,12.7558,.2362;1.2685,13.4226,-.162;1.2901,14.8945,-.3376;2.4932,15.6158,.0606;4.917,12.7608,.4203;3.6962,13.4712,.3494;3.6873,14.9022,.2645;4.9204,15.6053,.2702;7.384,12.7556,.4098;6.1565,13.4656,.4309;6.1621,14.8798,.321;7.3832,15.5541,.1619;9.8534,12.7386,.3095;8.6099,13.4572,.3342;8.5879,14.8497,.1829;9.8244,15.5707,-.1823;12.2951,12.7525,.3517;11.0716,13.4296,.3044;11.0982,14.8325,-.0702;12.3393,15.5722,.0599;14.7347,12.7827,.2117;13.5348,13.4752,.3093;13.5283,14.9125,.226;14.7808,15.6373,.2409;17.2577,12.7708,-.081;15.9676,13.5183,-.0388;16.0034,14.9428,.2462;17.2267,15.6201,.2784;19.6797,12.7791,.28;18.4771,13.5008,.2098;18.4654,14.8967,.2461;19.6963,15.6014,.1868;.007,17.0811,-.2055;-1.2205,17.7535,.1773;-1.2189,19.1597,.2457;.0213,19.8579,.1881;2.4774,17.0181,.14;1.2678,17.76,.0575;1.2632,19.1361,.1809;2.4994,19.8523,.2326;4.9073,16.9988,.1745;3.7048,17.7231,.2486;3.717,19.1457,.2472;4.9417,19.866,.1819;7.4023,16.9772,-.2;6.1211,17.7314,-.1503;6.1592,19.1654,.0882;7.3787,19.8398,.077;9.8483,17.0306,-.0135;8.6407,17.7321,.0083;8.6265,19.1269,.0586;9.8547,19.8275,.1292;12.3004,16.987,-.2766;11.0576,17.7226,-.0234;11.0824,19.1207,.0998;12.3132,19.8502,.1404;14.8002,17.0303,.1405;13.581,17.7468,-.2212;13.5454,19.1802,.0425;14.7558,19.8755,.0543;17.2292,17.0363,.31;16.0075,17.7398,.2123;16.0068,19.1589,.0872;17.2187,19.8337,.0685;19.6918,17.0343,.2395;18.46,17.7419,.3183;18.4477,19.1517,.2346;19.6791,19.8736,.2137;-.1116,16.4316,-1.5168;6.7103,17.3148,-1.4308;12.9908,17.3568,-1.4997;1.4067,14.0334,-1.4777;10.4655,15.0796,-1.3887;16.6021,13.168,-1.3146;1.2493,9.8848,-1.3776;6.8921,8.933,-1.5352;13.5308,9.9378,-1.4238;4.1497,8.8162,-1.5072;10.4344,8.8075,-1.4801;17.7846,6.7148,-1.343;-1.852,2.5695,-1.4534;5.505,2.589,-1.4127;14.0571,2.5567,-1.3518;1.2984,1.4637,-1.3916;8.6977,1.5075,-1.3849;16.6112,.338,-1.513;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="94">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="7.304844150650e-3" y3="-2.239257196337e-2" z3="5.978648362763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190340924327e0" y3="6.882528820341e-1" z3="-7.785523172478e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167352050949e0" y3="2.132515810746e0" z3="-2.641453284385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.947847273969e-2" y3="2.886186479558e0" z3="6.494576649031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510273413084e0" y3="-1.006167147309e-2" z3="1.193864715177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267441285467e0" y3="6.810935709274e-1" z3="-1.772771786293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274010296808e0" y3="2.181756102092e0" z3="-1.080138508256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507873218803e0" y3="2.867680335785e0" z3="2.135019478062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944964336790e0" y3="1.222064975002e-2" z3="1.186920250892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699955870744e0" y3="7.166435195736e-1" z3="9.878928794597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680651653838e0" y3="2.138540670208e0" z3="1.090537856782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899606174241e0" y3="2.884589871962e0" z3="-1.143453870174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368179737916e0" y3="-2.232358789654e-2" z3="2.343127335687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170441294231e0" y3="6.848287788452e-1" z3="-6.596191122694e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.192936546050e0" y3="2.132860121265e0" z3="-2.252645123607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395737970659e0" y3="2.876818002796e0" z3="1.156378805808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.873703754067e0" y3="-2.229258994267e-2" z3="1.195017182628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636701421703e0" y3="6.766841045084e-1" z3="-1.660176954251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638616713636e0" y3="2.179636843512e0" z3="-8.307077684239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860272645957e0" y3="2.857851011937e0" z3="3.020785006179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229886500104e1" y3="-1.327558901099e-2" z3="2.303240930196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106144939867e1" y3="6.988250347687e-1" z3="2.085650761283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106089164741e1" y3="2.136723346381e0" z3="2.879430419837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227004109822e1" y3="2.862022086056e0" z3="2.795728390436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472459308655e1" y3="1.285236751096e-2" z3="1.356367615184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351470671716e1" y3="6.893732399526e-1" z3="1.300356534078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348435584838e1" y3="2.137763074542e0" z3="-8.071758941152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475352276960e1" y3="2.892508335672e0" z3="-8.700096533369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724999360567e1" y3="-2.275032672120e-2" z3="-2.467161536975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594975490340e1" y3="7.454685183693e-1" z3="-2.894710094115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600007485609e1" y3="2.159780879301e0" z3="2.221547106249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719551328192e1" y3="2.831114333922e0" z3="1.321932386255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969052948930e1" y3="1.841110450284e-2" z3="8.630271360191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846491113689e1" y3="7.340560665951e-1" z3="1.070287089905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842164788829e1" y3="2.109400322844e0" z3="5.762743238729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964827208463e1" y3="2.861448138613e0" z3="-1.529042897249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281099603413e-2" y3="4.255430068691e0" z3="2.623987162148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234922446422e0" y3="4.961593350941e0" z3="2.663012123347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227637506065e0" y3="6.392108785527e0" z3="3.172981125506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.258013684047e-4" y3="7.098393222590e0" z3="3.525598489039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492432331867e0" y3="4.283028482346e0" z3="3.576441810932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252699097243e0" y3="4.989087326869e0" z3="3.754889703831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240622333373e0" y3="6.388675871163e0" z3="3.952120790794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479323531533e0" y3="7.115940140956e0" z3="3.269459786224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932713389888e0" y3="4.296060463534e0" z3="2.465935796962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719102934662e0" y3="4.988279568189e0" z3="3.848831833187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733013824274e0" y3="6.409693023966e0" z3="3.167621826849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.931748640882e0" y3="7.081270480994e0" z3="8.509059473349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378303747030e0" y3="4.245505384974e0" z3="2.785502422274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145509220739e0" y3="4.975274473427e0" z3="2.706039207823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166210318866e0" y3="6.394539554109e0" z3="1.695602885982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390815716733e0" y3="7.059684014340e0" z3="6.256044070154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845525807527e0" y3="4.264013925989e0" z3="4.283985130243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609870043037e0" y3="4.965454487709e0" z3="3.608928598233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612047430674e0" y3="6.368036852004e0" z3="2.326785896558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848032744755e0" y3="7.053277731153e0" z3="1.674600363104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228944141906e1" y3="4.256922140154e0" z3="3.791900768645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107338116073e1" y3="4.975235413050e0" z3="4.594885692480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105062742391e1" y3="6.391302020094e0" z3="3.524049036541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229608968595e1" y3="7.115970678142e0" z3="3.235475155432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474635090989e1" y3="4.307405137738e0" z3="2.538892869937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353701701613e1" y3="4.986024509542e0" z3="3.646101087284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352937194733e1" y3="6.395334464357e0" z3="4.119831238652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476154511557e1" y3="7.100242485722e0" z3="3.480750364767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721638524862e1" y3="4.265307783706e0" z3="1.835448925349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598072040464e1" y3="4.985282649602e0" z3="2.571021549951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596519961864e1" y3="6.389911815403e0" z3="2.723876983689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716785501143e1" y3="7.121931672481e0" z3="-8.899214851676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967507895826e1" y3="4.275628968359e0" z3="1.778514550257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842978435052e1" y3="4.941759769542e0" z3="1.694375037379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846570104167e1" y3="6.372236044372e0" z3="-9.833830229794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968456392613e1" y3="7.105527621949e0" z3="1.710812693880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.389375568520e-2" y3="8.490001889869e0" z3="2.130831521127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229093124607e0" y3="9.213999506557e0" z3="2.027134974080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229614081939e0" y3="1.064636120230e1" z3="1.964632739775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.433318821842e-2" y3="1.136977364347e1" z3="1.068302371922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.462443684391e0" y3="8.479999634917e0" z3="1.594013488709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218322750240e0" y3="9.178467996777e0" z3="-7.138375734466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248829749069e0" y3="1.066137932460e1" z3="-1.483273224533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504834210252e0" y3="1.136554471523e1" z3="1.460357819366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908725542266e0" y3="8.481303549378e0" z3="-3.290866984890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648647579711e0" y3="9.237280418667e0" z3="-1.953601297982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703471538018e0" y3="1.066649698991e1" z3="1.144150121470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926584898795e0" y3="1.134968940657e1" z3="2.682878106160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417961201114e0" y3="8.491594500413e0" z3="-2.170498615964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161431293075e0" y3="9.262517474305e0" z3="-3.298366163473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163213851158e0" y3="1.066044480040e1" z3="1.188819778607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372124930477e0" y3="1.132698651422e1" z3="2.790413972017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839274630726e0" y3="8.475278828356e0" z3="-1.799672398941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625107320748e0" y3="9.232056411955e0" z3="7.011109668444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618382388921e0" y3="1.060654668044e1" z3="1.937552378093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865148528260e0" y3="1.132957197455e1" z3="2.237814872581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231911940742e1" y3="8.466378018131e0" z3="4.928863623821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111124908688e1" y3="9.221416213422e0" z3="-2.640766606325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108527715897e1" y3="1.066325769346e1" z3="4.625575994264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228949288268e1" y3="1.136278898105e1" z3="1.480728521085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478798906755e1" y3="8.502121826970e0" z3="1.182380972878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355891623508e1" y3="9.149712887737e0" z3="-2.123858023538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353453939504e1" y3="1.070069519151e1" z3="-2.067566924474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477883488573e1" y3="1.138266118826e1" z3="7.074073837631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720962874145e1" y3="8.553808188842e0" z3="1.433149955622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598043943773e1" y3="9.240822292226e0" z3="1.141794353250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598562316432e1" y3="1.066628501946e1" z3="7.522042450375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722416358379e1" y3="1.133413844833e1" z3="1.436853427975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966227401263e1" y3="8.507847935554e0" z3="1.985004104926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842339419271e1" y3="9.224979807979e0" z3="2.090963866550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843204932511e1" y3="1.064401918292e1" z3="2.555496846504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967062924696e1" y3="1.135910963934e1" z3="2.646116870749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.651734880991e-3" y3="1.274622526889e1" z3="9.099253206446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203191067436e0" y3="1.348317025077e1" z3="1.897027140150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221929969547e0" y3="1.488624739840e1" z3="4.964199662073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.086411258303e-3" y3="1.560251165936e1" z3="-3.506085869683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498914540580e0" y3="1.275582948140e1" z3="2.362201587640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268502839529e0" y3="1.342262762587e1" z3="-1.620409583259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.290095184457e0" y3="1.489448605913e1" z3="-3.376151564696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493212008533e0" y3="1.561576078384e1" z3="6.062870889349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916978908363e0" y3="1.276078370267e1" z3="4.202998315206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696159501534e0" y3="1.347116110470e1" z3="3.494466707275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687334687210e0" y3="1.490223183930e1" z3="2.645433862021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920418135371e0" y3="1.560527895156e1" z3="2.701764567816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383975571492e0" y3="1.275556398816e1" z3="4.098454520291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156465923889e0" y3="1.346562720215e1" z3="4.309462436679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162050776837e0" y3="1.487982166916e1" z3="3.209853642584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383202297397e0" y3="1.555412254913e1" z3="1.618573123286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853373063758e0" y3="1.273860693198e1" z3="3.095432488534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609861900471e0" y3="1.345720571898e1" z3="3.341970351010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587903643647e0" y3="1.484974160039e1" z3="1.829418900863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.824416742342e0" y3="1.557073458176e1" z3="-1.822624306880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229508988335e1" y3="1.275246437421e1" z3="3.516611847041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107158212216e1" y3="1.342963135521e1" z3="3.044077945930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109822718446e1" y3="1.483252899959e1" z3="-7.019303982854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233933899275e1" y3="1.557218648939e1" z3="5.994616126704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473472237529e1" y3="1.278268601680e1" z3="2.116824700972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353479789500e1" y3="1.347524429679e1" z3="3.092694329085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352833733098e1" y3="1.491249091208e1" z3="2.259656069146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478075642642e1" y3="1.563727305992e1" z3="2.408890682337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725774388282e1" y3="1.277079319386e1" z3="-8.101977652517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596764115368e1" y3="1.351828767900e1" z3="-3.878773304959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600336612030e1" y3="1.494279338589e1" z3="2.461593356617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722670359040e1" y3="1.562013320627e1" z3="2.784188263958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967974932746e1" y3="1.277909964384e1" z3="2.799844529987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847710425083e1" y3="1.350075156511e1" z3="2.097800605812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846543675730e1" y3="1.489670054468e1" z3="2.460898151025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969625932146e1" y3="1.560135799512e1" z3="1.868068765954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.014479897819e-3" y3="1.708108745012e1" z3="-2.055337734068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220458600074e0" y3="1.775351856653e1" z3="1.772684712343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218852957907e0" y3="1.915970509752e1" z3="2.457088536388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.129684362718e-2" y3="1.985789085182e1" z3="1.880607440817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477381958594e0" y3="1.701811073091e1" z3="1.400101727907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267754019062e0" y3="1.775995127623e1" z3="5.754786728852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263221267707e0" y3="1.913605289593e1" z3="1.808733894169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499443618475e0" y3="1.985226137788e1" z3="2.326193002996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907304229889e0" y3="1.699879618721e1" z3="1.745384460098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704797440941e0" y3="1.772307754487e1" z3="2.486220325356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716956926912e0" y3="1.914569245288e1" z3="2.471900911571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941690338125e0" y3="1.986595838929e1" z3="1.819475858524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402276599188e0" y3="1.697720105768e1" z3="-1.999552669795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121066468147e0" y3="1.773142393845e1" z3="-1.502684852228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159203143068e0" y3="1.916544905032e1" z3="8.821938138706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378660928383e0" y3="1.983984454080e1" z3="7.698008105649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848277420424e0" y3="1.703055411380e1" z3="-1.349866325280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640670944410e0" y3="1.773207884307e1" z3="8.327250860606e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626468091770e0" y3="1.912687028018e1" z3="5.864094516253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854650641698e0" y3="1.982746917355e1" z3="1.291976621209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230042761840e1" y3="1.698696910939e1" z3="-2.765893290857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105759993941e1" y3="1.772257103494e1" z3="-2.342220346664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108238155674e1" y3="1.912072136752e1" z3="9.976076438688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231318265851e1" y3="1.985024584885e1" z3="1.404050556629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480020042961e1" y3="1.703033956068e1" z3="1.405290941065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358096550021e1" y3="1.774676994036e1" z3="-2.211781626274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354540080942e1" y3="1.918023048462e1" z3="4.248538993177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475579076956e1" y3="1.987550834477e1" z3="5.428418138124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722917820267e1" y3="1.703627308376e1" z3="3.099553094288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600750605890e1" y3="1.773984386176e1" z3="2.122899376093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600682003291e1" y3="1.915892042780e1" z3="8.722653453964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721870761992e1" y3="1.983371171260e1" z3="6.846704570860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969183144884e1" y3="1.703432018291e1" z3="2.395165335729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845995917143e1" y3="1.774189275599e1" z3="3.182978573480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844765482505e1" y3="1.915167492255e1" z3="2.345708503426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967914891278e1" y3="1.987362415668e1" z3="2.136742078806e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.116253992413e-1" y3="1.643161622989e1" z3="-1.516773895650e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.710319535328e0" y3="1.731479764046e1" z3="-1.430758485117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299078111996e1" y3="1.735677458555e1" z3="-1.499665944853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406727196604e0" y3="1.403343810642e1" z3="-1.477698637411e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046551528667e1" y3="1.507963903325e1" z3="-1.388708841733e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660206188956e1" y3="1.316795011928e1" z3="-1.314550779939e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249309078799e0" y3="9.884839850404e0" z3="-1.377634874487e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892059608155e0" y3="8.933029266761e0" z3="-1.535214698769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353079367260e1" y3="9.937837267296e0" z3="-1.423761738626e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.149721952719e0" y3="8.816210896739e0" z3="-1.507155977552e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043437227816e1" y3="8.807514144250e0" z3="-1.480129648654e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778461925401e1" y3="6.714838851753e0" z3="-1.342997706265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851995505566e0" y3="2.569487973237e0" z3="-1.453401396980e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504999173506e0" y3="2.589049684840e0" z3="-1.412650866486e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405711276576e1" y3="2.556675380078e0" z3="-1.351769364833e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298358350659e0" y3="1.463685623519e0" z3="-1.391563025641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.697704773107e0" y3="1.507516732893e0" z3="-1.384926024254e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661118548824e1" y3="3.380365528008e-1" z3="-1.512993902828e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0073,-.0224,.0598;-1.1903,.6883,-.0078;-1.1674,2.1325,-.2641;.0295,2.8862,.0649;2.5103,-.0101,.1194;1.2674,.6811,-.1773;1.274,2.1818,-.108;2.5079,2.8677,.2135;4.945,.0122,.1187;3.7,.7166,.0988;3.6807,2.1385,.1091;4.8996,2.8846,-.1143;7.3682,-.0223,.0234;6.1704,.6848,-.0066;6.1929,2.1329,-.2253;7.3957,2.8768,.1156;9.8737,-.0223,.1195;8.6367,.6767,-.166;8.6386,2.1796,-.0831;9.8603,2.8579,.3021;12.2989,-.0133,.2303;11.0614,.6988,.2086;11.0609,2.1367,.2879;12.27,2.862,.2796;14.7246,.0129,.0136;13.5147,.6894,.13;13.4844,2.1378,-.0807;14.7535,2.8925,-.087;17.25,-.0228,-.2467;15.9498,.7455,-.2895;16.0001,2.1598,.0222;17.1955,2.8311,.1322;19.6905,.0184,.0863;18.4649,.7341,.0107;18.4216,2.1094,.0576;19.6483,2.8614,-.1529;.0128,4.2554,.2624;-1.2349,4.9616,.2663;-1.2276,6.3921,.3173;.0003,7.0984,.3526;2.4924,4.283,.3576;1.2527,4.9891,.3755;1.2406,6.3887,.3952;2.4793,7.1159,.3269;4.9327,4.2961,.2466;3.7191,4.9883,.3849;3.733,6.4097,.3168;4.9317,7.0813,.0851;7.3783,4.2455,.2786;6.1455,4.9753,.2706;6.1662,6.3945,.1696;7.3908,7.0597,.0626;9.8455,4.264,.4284;8.6099,4.9655,.3609;8.612,6.368,.2327;9.848,7.0533,.1675;12.2894,4.2569,.3792;11.0734,4.9752,.4595;11.0506,6.3913,.3524;12.2961,7.116,.3235;14.7464,4.3074,.2539;13.537,4.986,.3646;13.5294,6.3953,.412;14.7615,7.1002,.3481;17.2164,4.2653,.1835;15.9807,4.9853,.2571;15.9652,6.3899,.2724;17.1679,7.1219,-.089;19.6751,4.2756,.1779;18.4298,4.9418,.1694;18.4657,6.3722,-.0983;19.6846,7.1055,.1711;-.0239,8.49,.2131;-1.2291,9.214,.2027;-1.2296,10.6464,.1965;-.0143,11.3698,.1068;2.4624,8.48,.1594;1.2183,9.1785,-.0714;1.2488,10.6614,-.1483;2.5048,11.3655,.146;4.9087,8.4813,-.3291;3.6486,9.2373,-.1954;3.7035,10.6665,.1144;4.9266,11.3497,.2683;7.418,8.4916,-.217;6.1614,9.2625,-.3298;6.1632,10.6604,.1189;7.3721,11.327,.279;9.8393,8.4753,-.18;8.6251,9.2321,.0701;8.6184,10.6065,.1938;9.8651,11.3296,.2238;12.3191,8.4664,.0493;11.1112,9.2214,-.2641;11.0853,10.6633,.0463;12.2895,11.3628,.1481;14.788,8.5021,.1182;13.5589,9.1497,-.2124;13.5345,10.7007,-.2068;14.7788,11.3827,.0707;17.2096,8.5538,.1433;15.9804,9.2408,.1142;15.9856,10.6663,.0752;17.2242,11.3341,.1437;19.6623,8.5078,.1985;18.4234,9.225,.2091;18.432,10.644,.2555;19.6706,11.3591,.2646;.0017,12.7462,.091;-1.2032,13.4832,.1897;-1.2219,14.8862,.0496;-.0081,15.6025,-.3506;2.4989,12.7558,.2362;1.2685,13.4226,-.162;1.2901,14.8945,-.3376;2.4932,15.6158,.0606;4.917,12.7608,.4203;3.6962,13.4712,.3494;3.6873,14.9022,.2645;4.9204,15.6053,.2702;7.384,12.7556,.4098;6.1565,13.4656,.4309;6.1621,14.8798,.321;7.3832,15.5541,.1619;9.8534,12.7386,.3095;8.6099,13.4572,.3342;8.5879,14.8497,.1829;9.8244,15.5707,-.1823;12.2951,12.7525,.3517;11.0716,13.4296,.3044;11.0982,14.8325,-.0702;12.3393,15.5722,.0599;14.7347,12.7827,.2117;13.5348,13.4752,.3093;13.5283,14.9125,.226;14.7808,15.6373,.2409;17.2577,12.7708,-.081;15.9676,13.5183,-.0388;16.0034,14.9428,.2462;17.2267,15.6201,.2784;19.6797,12.7791,.28;18.4771,13.5008,.2098;18.4654,14.8967,.2461;19.6963,15.6014,.1868;.007,17.0811,-.2055;-1.2205,17.7535,.1773;-1.2189,19.1597,.2457;.0213,19.8579,.1881;2.4774,17.0181,.14;1.2678,17.76,.0575;1.2632,19.1361,.1809;2.4994,19.8523,.2326;4.9073,16.9988,.1745;3.7048,17.7231,.2486;3.717,19.1457,.2472;4.9417,19.866,.1819;7.4023,16.9772,-.2;6.1211,17.7314,-.1503;6.1592,19.1654,.0882;7.3787,19.8398,.077;9.8483,17.0306,-.0135;8.6407,17.7321,.0083;8.6265,19.1269,.0586;9.8547,19.8275,.1292;12.3004,16.987,-.2766;11.0576,17.7226,-.0234;11.0824,19.1207,.0998;12.3132,19.8502,.1404;14.8002,17.0303,.1405;13.581,17.7468,-.2212;13.5454,19.1802,.0425;14.7558,19.8755,.0543;17.2292,17.0363,.31;16.0075,17.7398,.2123;16.0068,19.1589,.0872;17.2187,19.8337,.0685;19.6918,17.0343,.2395;18.46,17.7419,.3183;18.4477,19.1517,.2346;19.6791,19.8736,.2137;-.1116,16.4316,-1.5168;6.7103,17.3148,-1.4308;12.9908,17.3568,-1.4997;1.4067,14.0334,-1.4777;10.4655,15.0796,-1.3887;16.6021,13.168,-1.3146;1.2493,9.8848,-1.3776;6.8921,8.933,-1.5352;13.5308,9.9378,-1.4238;4.1497,8.8162,-1.5072;10.4344,8.8075,-1.4801;17.7846,6.7148,-1.343;-1.852,2.5695,-1.4534;5.505,2.589,-1.4127;14.0571,2.5567,-1.3518;1.2984,1.4637,-1.3916;8.6977,1.5075,-1.3849;16.6112,.338,-1.513;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6703468</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9226834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0662758</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8367272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2119114</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9394024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8790094</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0476178</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299347</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1250047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1777054</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0168586</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2966444</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2794605</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0207813</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3141679</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2952214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0256849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3220673</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3059620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272839</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3235422</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3104769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3238623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3155599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272251</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3232274</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3181173</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273275</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3222807</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3203231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273602</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3222049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3212714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3226973</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3225090</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272594</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3234420</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3237298</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272522</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3240539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3244002</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272551</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.324236</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.314700335729e-1 -2.117429173630e-1 5.439286739354e-2 -2.626916631657e-1 3.535597475091e-2 -1.249770453584e-2 6.148235072904e-2 -2.475910404237e-1 8.446491172289e-2 6.217551637365e-2 3.541033906477e-1 1.007112904595e-1 -9.082791008686e-2 -2.029892531833e-1 5.654466475535e-2 -9.091494984644e-2 -9.394053369252e-2 3.919252402055e-2 1.616040239610e-2 1.336014478632e-1 1.499882082244e-2 2.216271617146e-2 1.010306381622e-1 -1.256177629842e-3 -2.620169850969e-1 -1.035368706438e-1 -6.703935614383e-3 2.911783546958e-1 -7.837303402810e-3 -6.480559329262e-2 -5.772893117311e-2 9.447832449603e-2 -4.080010371196e-2 3.472783368506e-2 5.669998956064e-2 6.919596699215e-2 2.815828770275e-2 6.702129195215e-2 -3.963139678479e-3 2.635098254501e-1 -8.722609088271e-3 3.019604114567e-2 2.380504595362e-1 1.877813994526e-1 -6.855271777304e-2 -3.067574154542e-1 -3.297544992945e-1 -1.461153166906e-1 2.363998957091e-1 1.444116990396e-2 
4.985953984183e-2 -2.860021497042e-1 3.593937972975e-1 -4.535488831044e-1 2.119382197560e-1 7.569189610700e-2 2.070700347144e-1 2.092591383713e-1 -2.768613095756e-2 4.806616377677e-2 1.041578868177e-2 2.770359889581e-1 -2.644198315524e-2 -7.423052318098e-2 -2.006397277356e-1 3.801593741540e-2 -8.856831005977e-2 2.921396566655e-1 -3.170817374118e-2 -7.378667060949e-2 -6.233388767526e-2 3.367164807400e-2 -2.505014290682e-1 7.102695515182e-2 1.463748239567e-2 1.701459562616e-1 -1.083447784146e-1 1.123258086897e-2 -1.993798887911e-1 -7.041381282212e-2 7.674166763212e-2 2.558648437745e-1 3.292408748025e-2 3.208778665557e-2 -2.084936102041e-1 4.115380173827e-1 -1.380640707819e-1 1.447372545509e-1 -1.693510581029e-1 -4.118511749621e-2 -5.464050523132e-2 2.327349832241e-1 -5.767567895832e-3 -2.040080345594e-1 -9.345078032175e-2 -6.843185716466e-2 3.681736258472e-1 -9.855629369524e-2 -2.033580694304e-3 -6.268298030700e-2 8.562819106138e-2 -3.980346558798e-2 2.028483628657e-1 -9.565653292335e-2 -9.263607741871e-2 
-1.918681564928e-1 5.880198196968e-2 1.838229780470e-2 1.308124482926e-1 -3.420320115298e-1 -3.488606340489e-2 1.967620322504e-1 2.753251815147e-1 1.351389439635e-2 -6.311608363691e-2 -2.428875337004e-2 1.229207743263e-1 -1.254444946564e-1 -5.709560782537e-2 3.265266902642e-2 3.285019207611e-2 -8.488581675054e-2 3.630186050844e-2 -2.221405538640e-2 6.045980486984e-2 9.285538780074e-4 1.440766156261e-1 -2.750381751150e-1 3.141573203809e-3 -5.315110035397e-2 -8.834308242333e-4 4.397887618700e-2 5.141509433177e-2 -1.748867219328e-1 -3.451863474550e-3 -2.525717352823e-1 6.824649848810e-2 -3.210655622439e-3 3.704753802692e-2 -8.423810662773e-3 -5.546259657903e-2 -1.443188207919e-1 6.951997684943e-3 -2.060733306168e-2 1.396577371685e-1 1.742643107225e-1 -4.640916571450e-2 8.634005226499e-2 -1.342420859470e-1 -1.731996565610e-2 3.749123483925e-2 -9.766082676214e-2 9.432790220747e-2 -9.816508259524e-2 1.361595184457e-1 -3.970215162203e-2 -1.296393100757e-1 -1.171083819760e-1 -5.317282625959e-2 2.294789146216e-1 
-1.403428927826e-1 1.039957843450e-1 -1.004661534558e-1 -1.395815128820e-1 4.826755226276e-3 -4.844025921390e-2 2.772382115395e-1 2.023947363837e-2 7.462669030865e-2 1.066311942086e-1 9.297562432045e-2 -1.727228305754e-1 -1.540216489448e-1 4.693679308415e-2 2.665806481493e-1 -7.337822716175e-2 1.033758456879e-1 4.252102201569e-2 2.712620544913e-2 -3.882769818898e-2 4.054174728609e-1 -2.856875032945e-1 -5.177831399416e-2 -4.135133240103e-1 1.236304809900e-1 7.012658384081e-2 8.524532024822e-2 1.050670772194e-1 2.672118907008e-2 -2.036928405727e-1 2.443519985120e-2 3.303144486108e-2 3.878127564479e-2 8.128471764822e-2 -2.490202454202e-3 -8.783194190677e-2 1.900752476321e-1 -3.919419990753e-2 2.124678703294e-1 -1.563891451419e-1 -9.397090944471e-2 -3.200009071303e-2 -1.158428103231e-1 3.133065527812e-2 -3.888150441446e-1 -1.152190725289e-1 -7.713551071856e-2 1.271626045908e-1 2.365183092443e-2 5.300716700929e-2 -2.011630104815e-1 -1.176765765325e-1 -6.074433712654e-2 2.210813382894e-1 -1.619645923663e-2 
6.343415732754e-2 -1.999326663528e-1 1.695908069759e-1 -5.472261924326e-3 1.823648308161e-1 -3.829534524761e-2 7.822370567821e-2 -8.029767348309e-2 1.802307638252e-1 5.968237784601e-2 1.909612106108e-1 -2.137590602173e-1 -7.653125969161e-2 -2.356184040502e-1 1.367936187966e-1 5.279138996479e-2 1.341598309486e-1 3.817881587677e-2 4.325308393407e-2 -2.868395394871e-1 3.630190678554e-2 -6.295431501950e-2 2.833899754821e-3 -1.727834104235e-1 6.095287246208e-2 1.795555363722e-2 1.225673479154e-1 1.794604732174e-1 1.634459810304e-1 -1.530271391348e-1 1.328522771300e-2 -8.997727875682e-2 -1.127733260774e-2 -4.572598044845e-2 3.820828681825e-2 -1.469904265584e-1 -3.236421321090e-2 -7.677862192048e-2 8.218453948658e-2 -5.119015736921e-2 1.429892775214e-1 -6.760841937860e-2 3.830785970998e-2 -1.878602620061e-1 -2.075391563116e-2 -4.237448233098e-2 6.373065483973e-2 2.091407411906e-1 -1.901587379221e-2 -2.285709916592e-1 -3.233445362143e-2 7.911645265926e-2 1.087355349137e-1 2.742921353412e-1 2.838460836027e-3 
1.699466602012e-1 -2.118034278738e-1 -2.996045733634e-2 -3.720019689163e-1 -1.053432120250e-1 7.722541857525e-2 4.067997431204e-3 1.200672323408e-1 -1.285677082180e-1 1.721645504262e-1 1.826095442090e-1 1.513684830766e-2 2.333311656053e-1 -1.897654757757e-1 1.731333020483e-2 -1.610983787682e-1 -3.389420343612e-1 -1.244582942536e-1 1.986823637433e-1 -4.544813018999e-2 9.450782810987e-2 -2.510123912195e-1 -3.402401273167e-2 3.204064254052e-2 1.714854157003e-1 1.217099062870e-1 1.023632521930e-1 -2.505541793643e-1 4.781367863675e-2 -1.667214550735e-2 -1.112443443095e-1 1.586645390032e-2 1.099202463550e-2 5.518774316254e-2 -2.502191327883e-1 -1.285428541212e-2 6.530113879092e-2 1.895933460647e-2 -3.774283906443e-2 2.187192439959e-1 -2.123460175777e-2 5.555663397432e-2 -1.381986937574e-1 2.818403666015e-3 3.198178186730e-2 1.859671091602e-1 -1.440316057550e-1 -1.141012082132e-2 -1.823345436372e-1 2.799387339821e-1 -2.428499661104e-2 1.603675331389e-1 -3.057903634184e-1 -5.008199933626e-3 -1.730956138637e-1 
6.683313203169e-2 -1.518802491022e-2 4.490336014378e-2 1.638283797217e-1 -2.827166485791e-2 2.998903494186e-1 -7.602148852711e-2 -2.343050204917e-2 -8.716439117838e-2 -9.608977015553e-2 2.072318755085e-1 5.679111927792e-2 -4.122074612487e-2 -6.314825517299e-3 1.006710883480e-2 3.509137136680e-1 1.414450757546e-1 -1.991417123335e-1 -1.446009887836e-1 4.176514786217e-1 2.004485537859e-1 -4.762983313014e-2 1.918907499633e-2 2.857629860853e-1 3.676505845140e-2 1.351595471615e-2 -8.928373572381e-2 8.545011162014e-3 -8.865698653292e-2 3.941788824105e-2 1.598559901176e-1 -3.848179409494e-2 6.709532161810e-2 -2.509647420471e-1 6.493583113066e-2 -7.966084081716e-2 -2.615175731085e-1 -1.386322216733e-2 3.116311601251e-2 9.633731326155e-2 -6.912860333005e-3 -1.865376457074e-1 1.003129109545e-1 -3.533739972430e-3 2.142385829933e-2 -1.480707625308e-2 3.503195519538e-3 1.429758952602e-1 -8.430204758197e-3 -4.571327025435e-3 -1.765284435796e-1 -7.198662447661e-2 1.500981810094e-2 1.978335917674e-1 3.619588458960e-1 
-8.629255043558e-2 -4.205718670567e-1 -3.018087123831e-3 3.368783911231e-2 3.654029092553e-1 1.275946563132e-1 -7.514763468191e-2 -1.650953425874e-1 8.132314375010e-3 -5.705129350955e-3 2.393042607275e-1 3.603421025614e-2 5.930546168117e-2 -7.964335034187e-2 2.504245200779e-2 -3.512838264938e-2 6.180852581111e-2 -4.012259296967e-2 -3.490128934560e-2 -1.254021301762e-1 1.643618485083e-1 6.452526604685e-2 1.529023009636e-1 -2.490642667660e-1 3.573470582904e-2 -2.019923154904e-2 -6.581563113319e-2 -2.892512453368e-2 -1.480010698898e-1 -1.203221244852e-1 6.249078285098e-2 -1.430210929435e-2 5.829047033734e-3 -6.316420947745e-2 -5.379193541308e-2 6.661014368948e-2 -7.282705438597e-3 -1.132966546360e-1 2.668244932873e-2 -7.151820270478e-4 2.228112648594e-2 5.803309634239e-2 -4.764910965513e-2 1.456340310554e-1 -2.176354697761e-2 4.906428784063e-2 4.560326891323e-2 2.965659695708e-2 3.052106991523e-4 -1.816892735342e-1 -9.944060914350e-3 5.194706515097e-2 4.452960396400e-2 -5.330446813268e-2 7.670577034924e-2 
-4.866052847018e-1 -1.336182200441e-1 8.575654696617e-2 4.830257417907e-1 1.225681825666e-1 1.166838721690e-2 -1.547015682680e-1 4.770720814532e-2 -2.451009526124e-2 -6.623064689539e-2 1.737234200791e-1 5.001438588973e-2 1.732304298218e-1 -2.223470387317e-1 4.279696172868e-3 -6.261009560243e-2 2.275241005936e-1 3.171082251342e-2 1.287672881317e-1 4.502360179316e-2 2.332787885032e-2 -1.521143006655e-1 2.781493864160e-1 9.279552769742e-2 1.713472331448e-1 -1.882265501501e-1 -5.975623303440e-2 -1.734264092112e-1 1.204980961884e-1 -4.003840738000e-2 1.318142608523e-1 -2.704380363697e-2 3.795450506555e-2 9.655532628780e-2 -2.063786711137e-2 4.549424883205e-2 2.830655548515e-2 -1.532056823796e-1 4.346247220259e-2 -1.498946626520e-1 -6.961688795196e-3 1.001130881756e-2 -1.919596728581e-2 1.563551522914e-1 -5.049823265876e-3 7.337103514001e-2 5.680158936851e-2 4.146312360174e-3 -6.769950598287e-2 -1.852504129680e-1 -2.403825177091e-2 4.926946917105e-2 -2.834324996466e-2 4.906440382239e-2 1.512952024589e-1 
9.906342355712e-2 4.133120057607e-2 -1.454137112155e-1 9.806685511420e-2 8.264655955116e-2 1.160830310013e-1 -2.344654244965e-1 -4.939156213667e-2 -1.442740166897e-1 1.583676066486e-1 2.619792847659e-2 1.619802413460e-2 -3.262424296845e-1 -7.996193635305e-2 -1.758153208153e-1 -2.511935325132e-2 -4.334019644872e-2 1.128250714134e-1 2.820206386758e-2 1.191979826715e-1 -1.556268208945e-1 -4.868737855717e-2 1.199292462018e-4 1.347162697299e-1 -8.205868330118e-2 -5.767448658615e-2 1.939117708062e-1 -1.365885002995e-1 4.750744073886e-2 -4.387473033568e-2 7.662886414496e-2 1.125496711786e-1 -5.129084884604e-2 5.482278744961e-4 -1.183215214621e-2 -1.278603080504e-4 -2.127778626141e-1 3.458031736254e-2 1.560439154352e-1 2.034024120631e-1 -2.199187006196e-2 -4.145905950402e-3 1.250146772603e-2 -3.987850386860e-2 2.327718492400e-1 7.740865568197e-2 4.402722890436e-2 -4.380715999546e-1 5.325724464253e-3 -1.130518171242e-3 -5.126918777678e-2 1.791095335589e-1 -3.179209485222e-1 -3.786348130531e-2 1.721312299070e-4 
1.901560750314e-2 6.602727827883e-2 5.933291604848e-3 -9.895059660732e-2 6.625275984581e-2 -1.025973993067e-1 -6.049726511431e-1 -7.009526107036e-2 3.433994006684e-4 -6.470780534488e-2 -1.130013376697e-1 1.726151556216e-1 -1.491862104933e-2 -6.845494626131e-2 4.091564437565e-2 1.348105557708e-2 2.062181878141e-2 1.415394483454e-2 1.838607490388e-2 -6.054821596438e-2 -1.103781795647e-2 -1.153745419742e-1 -1.442985864088e-1 2.075719487329e-2 -2.909672199711e-1 6.419797982114e-2 -1.853754303093e-2 -1.215658586726e-1 9.513264608853e-2 3.277422957617e-2 2.715550103235e-2 -5.099621367519e-2 7.692254737067e-2 -1.839348903671e-1 -5.554596585249e-2 2.915769001619e-2 -3.669121572935e-2 1.721652618682e-2 1.582868646843e-1 -9.511592532743e-2 1.958749904057e-2 6.647864818515e-2 -1.618554530295e-1 -5.593864273188e-2 -2.568763550096e-1 2.182338881644e-1 3.009003443583e-2 -9.082229974003e-2 9.355217689696e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.404352848773e-2 -1.507628056812e-2 -6.279565797802e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.049726511431e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.411138264441e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.049726511431e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018780487236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935502267307e-1 5.096119895132e-1 4.602245444102e-1 7.592785718652e-1 4.549102799386e-1 5.062596142040e-1 1.811599122831e-1 4.898180096181e-1 4.929395310424e-2 3.328348330400e-2 4.758535375243e-3 3.061957496055e-2 4.601179192850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019192527679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991983749231e-1 5.060329558450e-1 4.664277124558e-1 7.599116578954e-1 4.560030869048e-1 4.757768648906e-1 1.829881198061e-1 5.108945562275e-1 4.590136961565e-2 2.652760998731e-2 5.176989839826e-3 3.532134437132e-2 4.903188491691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993440335186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845397770640e-1 5.882322443513e-1 3.896591672541e-1 5.873473033425e-1 3.898218071027e-1 5.424083042674e-1 3.034665950231e-1 5.159805633822e-1 5.097179814260e-2 6.366678219468e-2 6.009601792006e-2 6.037524360204e-2 5.687473153910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033369118701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145568136005e-1 4.992965644658e-1 4.612799403424e-1 7.651885202454e-1 4.851201863076e-1 5.027492503292e-1 1.835752585622e-1 4.623205046309e-1 4.872694394311e-2 3.007657014173e-2 9.622517934662e-3 2.547021537952e-2 4.538583281809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014107895767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929021921425e-1 5.101848411698e-1 4.504121061508e-1 7.607534536924e-1 4.605123523993e-1 5.078104300699e-1 1.836062464741e-1 4.871013454328e-1 4.785667361621e-2 3.214646405824e-2 5.238893568539e-3 2.871279363829e-2 4.687010335438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994472457039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952054467041e-1 5.842476670544e-1 3.951728208459e-1 5.927994538070e-1 3.936129380182e-1 4.978928530011e-1 2.921686511381e-1 5.572303450652e-1 5.677733611944e-2 5.732733357582e-2 6.015944245081e-2 6.239065005009e-2 4.948751920831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980319862219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935767102996e-1 5.862798556317e-1 3.947021660415e-1 5.808854043402e-1 3.853295470854e-1 5.079020910861e-1 2.863097111706e-1 5.641440741048e-1 5.325497827278e-2 5.056434767615e-2 6.440812488513e-2 6.355646220171e-2 4.940638942329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018792027043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897695198940e-1 5.110937621730e-1 4.564580577515e-1 7.656179065485e-1 4.637930061379e-1 4.988862759308e-1 1.851198334788e-1 4.843611562852e-1 4.759584899914e-2 3.272969820655e-2 5.935230422302e-3 3.008610848238e-2 4.734562273280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989822962872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763202437721e-1 5.196824141118e-1 4.514650736375e-1 7.543170462666e-1 4.340856443374e-1 5.018434791906e-1 1.778468117926e-1 5.111539439259e-1 4.757885045309e-2 3.187355410045e-2 2.667469717233e-3 3.405921800222e-2 4.692921356453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996883095302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740295206563e-1 5.213017941579e-1 4.410222150268e-1 7.497961934989e-1 4.502066581193e-1 5.067688496069e-1 1.815615958179e-1 5.042990270428e-1 4.663156457837e-2 3.522737426201e-2 3.108219319361e-3 3.436616165997e-2 4.856392155507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007948318063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914653188105e-1 5.120780594341e-1 4.301386214711e-1 7.454927745080e-1 4.739172320006e-1 5.159944845812e-1 1.881839048050e-1 4.849608310884e-1 4.651400365535e-2 3.503136623375e-2 6.317052989344e-3 2.867849450280e-2 4.917617398279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975690078583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920789668348e-1 5.851233006126e-1 3.975018319330e-1 5.728943049439e-1 3.844951671483e-1 5.449176091610e-1 2.945977085834e-1 5.253628527570e-1 4.935724046861e-2 5.846156630317e-2 6.698206740402e-2 5.236908443640e-2 5.154837799630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019013800197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969401100479e-1 5.073196790986e-1 4.605476714619e-1 7.705503892490e-1 4.517263047721e-1 5.014495594772e-1 1.768296127161e-1 4.914423702383e-1 4.868881535958e-2 3.281555610859e-2 3.752964189032e-3 3.020332457755e-2 4.674744290058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019448025979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961300496074e-1 5.074977425551e-1 4.618665598018e-1 7.555088006920e-1 4.586376623070e-1 4.811917563811e-1 1.846904120551e-1 5.113684101649e-1 4.539926634903e-2 2.725870218791e-2 4.823204135854e-3 3.595971582000e-2 4.911574392195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989627748821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902162336890e-1 5.855617926467e-1 3.854703290960e-1 5.930253954320e-1 3.962415733891e-1 5.429681433118e-1 2.986464846505e-1 5.093377442137e-1 5.082752419827e-2 6.237831602022e-2 5.912478281774e-2 5.896499128279e-2 5.686443807303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037757326729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109170677183e-1 5.010287258767e-1 4.646801158873e-1 7.713605760476e-1 4.861559677059e-1 4.993083043637e-1 1.843446410067e-1 4.601233236949e-1 4.884945288149e-2 3.011906237670e-2 9.403018231171e-3 2.559288661297e-2 4.587418432562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014714094047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927014686553e-1 5.101390800121e-1 4.538856159017e-1 7.612514161932e-1 4.608745124834e-1 5.056315936845e-1 1.814855124491e-1 4.866600053390e-1 4.772619282636e-2 3.317626183145e-2 5.112448621833e-3 2.913003522501e-2 4.693995082403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977226803720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962078907536e-1 5.850773336173e-1 3.882583339123e-1 5.966239511848e-1 3.935616152971e-1 5.013030581335e-1 2.835545700132e-1 5.566745009769e-1 5.612721386714e-2 5.636128312399e-2 5.521007608290e-2 5.860294654807e-2 4.966403020927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982980443896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881755674753e-1 5.881303316332e-1 3.973913749412e-1 5.663595328726e-1 3.890414779587e-1 5.071617093936e-1 2.977492172371e-1 5.624245967418e-1 5.233775383995e-2 4.987775993479e-2 6.945127775371e-2 6.591101115132e-2 4.896883296332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011465101003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929082390722e-1 5.105652159530e-1 4.589825979458e-1 7.549907075621e-1 4.614584423908e-1 5.005467741253e-1 1.878694114758e-1 4.831142220526e-1 4.795761511150e-2 3.095650369578e-2 6.875076317912e-3 2.883756808927e-2 4.640272721111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997983364821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760051807534e-1 5.196506867939e-1 4.473593735978e-1 7.601445816619e-1 4.436802194005e-1 5.076390841741e-1 1.750689905261e-1 5.042023603439e-1 4.826904379535e-2 3.263124135208e-2 1.846871755065e-3 3.467360841032e-2 4.681212225617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998866848925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816244601500e-1 5.169445234894e-1 4.430052257727e-1 7.566352788447e-1 4.523332147835e-1 5.018358721289e-1 1.770656946038e-1 5.040783239394e-1 4.585045587863e-2 3.361907790434e-2 2.730888291665e-3 3.463016210129e-2 4.851367103697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995094289619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779736948627e-1 5.191819763786e-1 4.363832756843e-1 7.513542242197e-1 4.515958108723e-1 5.071447372851e-1 1.785984630679e-1 5.056354518365e-1 4.578676406691e-2 3.381709093205e-2 2.642100153121e-3 3.530881823001e-2 4.967188202982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014773044016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951535872323e-1 5.088023122944e-1 4.448463347190e-1 7.613353457809e-1 4.761571576924e-1 5.094492918865e-1 1.826567171078e-1 4.760806679016e-1 4.731350105224e-2 3.251390472323e-2 6.291238024075e-3 2.719261161055e-2 4.698037399125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013553110952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975456932308e-1 5.082033518305e-1 4.487839113027e-1 7.477489880210e-1 4.675189050594e-1 5.041893226139e-1 1.876648950529e-1 4.888866676534e-1 4.731209278377e-2 3.421414197191e-2 6.057944801342e-3 2.778424901479e-2 4.764294761614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023169080403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986278857293e-1 5.062270639987e-1 4.678997328376e-1 7.722052273573e-1 4.545684277267e-1 4.762981178178e-1 1.771791782292e-1 5.085964517796e-1 4.627233899186e-2 2.616317476781e-2 4.698858258939e-3 3.537898302205e-2 4.905363988575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989591186367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886649574344e-1 5.892451056200e-1 3.845573100069e-1 5.742843758424e-1 4.091590778775e-1 5.480915922416e-1 2.951545425479e-1 5.156745993735e-1 4.893152942933e-2 6.264717078569e-2 6.453170656410e-2 5.493677453841e-2 5.371244410542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975353008552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892271899114e-1 5.899178814500e-1 3.934930570923e-1 5.842018574054e-1 3.802525153120e-1 5.463294013771e-1 2.829981222883e-1 5.294414914574e-1 5.079992129955e-2 5.696516849839e-2 5.916219500844e-2 6.010246706223e-2 5.246174038962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974677920249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922084035207e-1 5.842912674493e-1 3.852683038689e-1 5.836224796288e-1 3.986039417691e-1 5.488606758529e-1 2.921201798343e-1 5.128405478424e-1 4.990904505864e-2 5.893250078795e-2 6.318334958250e-2 5.266507118737e-2 5.217215386584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989804525663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908655950582e-1 5.840949935972e-1 3.973185896090e-1 5.805269331786e-1 3.944657622751e-1 5.374673361427e-1 3.040436574243e-1 5.134757383093e-1 5.142688308605e-2 6.287598447123e-2 6.218097695223e-2 5.735511154381e-2 5.370696401509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035301627832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134321627868e-1 5.003898961192e-1 4.694262187921e-1 7.748827590043e-1 4.689898902003e-1 4.748990174039e-1 1.753240716600e-1 4.975595663897e-1 4.692981965599e-2 2.664684146773e-2 7.747793966917e-3 3.067730362759e-2 4.839628675721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999013468290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724277917685e-1 5.198710661604e-1 4.433995050230e-1 7.510304037684e-1 4.462785793375e-1 5.013702384731e-1 1.852995151589e-1 5.094202465972e-1 4.682094710507e-2 3.490428224032e-2 2.177667889405e-3 3.767313679351e-2 4.834008797489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995696652914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775033244220e-1 5.183740741997e-1 4.509394784413e-1 7.531441860118e-1 4.343002738688e-1 5.009870488925e-1 1.800646167275e-1 5.135474946183e-1 4.726700787400e-2 3.360228513424e-2 2.769898931188e-3 3.580539827088e-2 4.739156552222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013129602054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875885558716e-1 5.130613414993e-1 4.403826054716e-1 7.499868975798e-1 4.700115588573e-1 5.170282005346e-1 1.891809041674e-1 4.807861240187e-1 4.969410391865e-2 3.527659601267e-2 5.813890876299e-3 2.832788837919e-2 4.599093486715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010279921035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912427459137e-1 5.112196681376e-1 4.452205561734e-1 7.576856176577e-1 4.646316355823e-1 5.137559041184e-1 1.834977880784e-1 4.802980843356e-1 4.963268980355e-2 3.394560305343e-2 5.362894533662e-3 2.818978500221e-2 4.559694864478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973925336501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915318177926e-1 5.875069008884e-1 3.880479207659e-1 5.749404018296e-1 3.868009813183e-1 5.497484225458e-1 2.899706557655e-1 5.281047517912e-1 5.001342240666e-2 5.868315283943e-2 6.595436711094e-2 5.161999019593e-2 5.100255125099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997243651635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814937313170e-1 5.160252050926e-1 4.567753819010e-1 7.550539705608e-1 4.451010071753e-1 4.987368099235e-1 1.819234404376e-1 4.968298664416e-1 4.843817507164e-2 3.564927064945e-2 3.408566366558e-3 3.246357720977e-2 4.534464948779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998440016297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761436162437e-1 5.184564721810e-1 4.433099816029e-1 7.601920728838e-1 4.470221146786e-1 5.022275085388e-1 1.783003468261e-1 5.080752622715e-1 4.681245019750e-2 3.303701559072e-2 2.521739072559e-3 3.456770742623e-2 4.777372878332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997654558965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793768932132e-1 5.179104176908e-1 4.416724636063e-1 7.585650430645e-1 4.514542506267e-1 5.052564371499e-1 1.756035276030e-1 5.028765521634e-1 4.658218361380e-2 3.475144770994e-2 2.132151303607e-3 3.360228037870e-2 4.787091084151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997066670333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778086356960e-1 5.185166241384e-1 4.505016825011e-1 7.578773963140e-1 4.374343599762e-1 5.041043022475e-1 1.765323663945e-1 5.090822960675e-1 4.798613602419e-2 3.547106530379e-2 2.078316773574e-3 3.303709620340e-2 4.663639269251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001195222140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844873067062e-1 5.144372360523e-1 4.499860781636e-1 7.696891428721e-1 4.478156149750e-1 4.955497617054e-1 1.702375352989e-1 5.044138228324e-1 4.618209740065e-2 3.520379045642e-2 2.055238269825e-3 3.339488827019e-2 4.774270913653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998134626988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854629979780e-1 5.145827379321e-1 4.488842158160e-1 7.671172023321e-1 4.501852369112e-1 5.070500350365e-1 1.659851295320e-1 4.950657078180e-1 4.848687791814e-2 3.566633722476e-2 1.941907532926e-3 3.241018829655e-2 4.529605265970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999938455164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839933689514e-1 5.151145961335e-1 4.470842873520e-1 7.684920385032e-1 4.499363762866e-1 5.070476030464e-1 1.678720272067e-1 4.965362937495e-1 4.855933008696e-2 3.571334326449e-2 1.691119779141e-3 3.227508787307e-2 4.562298293064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993701898747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756693478090e-1 5.185535354679e-1 4.512992442353e-1 7.488781555586e-1 4.418855200875e-1 5.051984935086e-1 1.868803435290e-1 4.995675132850e-1 4.903398995983e-2 3.569820313205e-2 3.002144180188e-3 3.214204176289e-2 4.589336623059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013046842689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900353247209e-1 5.113563418637e-1 4.750590227194e-1 7.483881821420e-1 4.412735071007e-1 4.687480292186e-1 1.924897359998e-1 5.235630411171e-1 4.578934240242e-2 2.527200716561e-2 6.606143221509e-3 3.575811109594e-2 4.870805392161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999656699071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761950366859e-1 5.188984610404e-1 4.449616533726e-1 7.600981572428e-1 4.445645505943e-1 5.039066027407e-1 1.762161003734e-1 5.082619127825e-1 4.736192071554e-2 3.333296927849e-2 1.955862321758e-3 3.619817212784e-2 4.770529979433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993543517297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792995983138e-1 5.189074224662e-1 4.488978810735e-1 7.472128530736e-1 4.469498533510e-1 4.990171510661e-1 1.823643806645e-1 5.069025628292e-1 4.708967074805e-2 3.246603627042e-2 3.882360061293e-3 3.332026022431e-2 4.723348715467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016805361213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978243234568e-1 5.054561397045e-1 4.914154677704e-1 7.450605189959e-1 4.472501496884e-1 4.549599109738e-1 1.982644347397e-1 5.152949362713e-1 4.536345912838e-2 2.505369460978e-2 8.592058782831e-3 3.480087287517e-2 4.746939421597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995702946026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747525209574e-1 5.198775921024e-1 4.457595072887e-1 7.453882931111e-1 4.400097059499e-1 5.101780222269e-1 1.874848883969e-1 5.046460467094e-1 4.902760888974e-2 3.680295691335e-2 2.951229339227e-3 3.282711051110e-2 4.599746362963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991516059776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746664634367e-1 5.218312550020e-1 4.409351302371e-1 7.492004327254e-1 4.443928456031e-1 5.061140880783e-1 1.792562296646e-1 5.105629855430e-1 4.780206872722e-2 3.268253964254e-2 2.611405518940e-3 3.372039256556e-2 4.774022303121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998558484689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741212021665e-1 5.203937075077e-1 4.496275915359e-1 7.486593424135e-1 4.380633439890e-1 5.013286558977e-1 1.816588007464e-1 5.155416732427e-1 4.706336220841e-2 3.224524626050e-2 2.813874913019e-3 3.910305647208e-2 4.793862733612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025659445517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030331417934e-1 5.014011157725e-1 4.767699073728e-1 7.766538790918e-1 4.503646438105e-1 4.668517505369e-1 1.778518042203e-1 5.102882638211e-1 4.590558048173e-2 2.675035581785e-2 6.274709854112e-3 3.549803707448e-2 4.801625586904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998797193028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805384152490e-1 5.175049944630e-1 4.467915630239e-1 7.611361097267e-1 4.453500031853e-1 5.029864704715e-1 1.756565618060e-1 5.055166140453e-1 4.708073112056e-2 3.409299241598e-2 2.036174448527e-3 3.249623331833e-2 4.761032975422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993925785448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826355202825e-1 5.162960185098e-1 4.439002551833e-1 7.607105224851e-1 4.443376999396e-1 5.057100125451e-1 1.739261989324e-1 5.040730392724e-1 4.784295426158e-2 3.345532557722e-2 2.320421191211e-3 3.207240114576e-2 4.664541612211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003440362499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790571017671e-1 5.172099013164e-1 4.521053205628e-1 7.505103220965e-1 4.419208514889e-1 5.039747811359e-1 1.802215867367e-1 5.090219889765e-1 4.829799767973e-2 3.338936689611e-2 3.017089819423e-3 3.790185285464e-2 4.681220116830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022103256411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002494117216e-1 5.047199172009e-1 4.801979994263e-1 7.565646623482e-1 4.511056936058e-1 4.650447675826e-1 1.892321349660e-1 5.137063669656e-1 4.534037831908e-2 2.537694016773e-2 7.091703641539e-3 3.536715308584e-2 4.810612737961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997157083092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800074833747e-1 5.171605342076e-1 4.479236584082e-1 7.553361831696e-1 4.454648828947e-1 5.065293035402e-1 1.785491348330e-1 5.012476686248e-1 4.846551630330e-2 3.519118274083e-2 2.880890034472e-3 3.227032430167e-2 4.613032065842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993669005079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796046027050e-1 5.183809984922e-1 4.442137878256e-1 7.588135487527e-1 4.457966851647e-1 5.045236568811e-1 1.724543270647e-1 5.074516047760e-1 4.709108154467e-2 3.300226466022e-2 1.971198782399e-3 3.265802111894e-2 4.770722731066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993449202246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746016372998e-1 5.204532265700e-1 4.466870804121e-1 7.492746371414e-1 4.414173794049e-1 5.023196874146e-1 1.826540699976e-1 5.107643129553e-1 4.756931406285e-2 3.292153647664e-2 3.446198043396e-3 3.417790851557e-2 4.716221395206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995597881735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765487180351e-1 5.183651367334e-1 4.559702123709e-1 7.484726636381e-1 4.456107637945e-1 4.974375163692e-1 1.874296883829e-1 4.987771287626e-1 4.845060363941e-2 3.570909724729e-2 4.364102917196e-3 3.300989524028e-2 4.545235460414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011129435782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882425110194e-1 5.115341156742e-1 4.706227338092e-1 7.593745696148e-1 4.413907743581e-1 4.697608584977e-1 1.865823636420e-1 5.219492947289e-1 4.578738978208e-2 2.593071222354e-2 6.017301419337e-3 3.510333744419e-2 4.883347356834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997407901636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751173897756e-1 5.198148137544e-1 4.425780877975e-1 7.502992455344e-1 4.484012609122e-1 5.100724508718e-1 1.804185855505e-1 5.044644338020e-1 4.805474285536e-2 3.454554701960e-2 2.616485283461e-3 3.436755794590e-2 4.665730053278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996991588342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807045526008e-1 5.173108727836e-1 4.452006906257e-1 7.672622722135e-1 4.487251375873e-1 5.063898733927e-1 1.700831017774e-1 4.991200895346e-1 4.834414313871e-2 3.385722427567e-2 1.873714945646e-3 3.181060349856e-2 4.630931196765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001402230994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771855313627e-1 5.189060133031e-1 4.522045793084e-1 7.574824576543e-1 4.454989388031e-1 4.941913787652e-1 1.813566566446e-1 5.071283296279e-1 4.609072968949e-2 3.556508774443e-2 3.094018372972e-3 3.446792179524e-2 4.823058792301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002935397330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813974084959e-1 5.159029213756e-1 4.463903312304e-1 7.599620317559e-1 4.507003276592e-1 4.990873819138e-1 1.767471179620e-1 5.056559070191e-1 4.650320638463e-2 3.382809496160e-2 2.601974546814e-3 3.625037330678e-2 4.790832071789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993689286974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771905784525e-1 5.192297207240e-1 4.447724845342e-1 7.515792134581e-1 4.384102109706e-1 5.073114884386e-1 1.797368724568e-1 5.079266229291e-1 4.827702178823e-2 3.406167812149e-2 2.393716064608e-3 3.608206311558e-2 4.671761592055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016945407644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952761791183e-1 5.092085916631e-1 4.412448901534e-1 7.582694151618e-1 4.794290437598e-1 5.100716570431e-1 1.858505858885e-1 4.759638899202e-1 4.777039236597e-2 3.400347367188e-2 5.997438482035e-3 2.676786234073e-2 4.709198807532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984561509442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897353007589e-1 5.871430457380e-1 3.839339054936e-1 5.776718207062e-1 3.997715293378e-1 5.496746305382e-1 2.974076997351e-1 5.161319840934e-1 5.024442078586e-2 6.221892471136e-2 6.421430203301e-2 5.316909263623e-2 5.324485287417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017245188432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880983033455e-1 5.123289997498e-1 4.738216724033e-1 7.592766706086e-1 4.447235702763e-1 4.720215163278e-1 1.856682559496e-1 5.164857327631e-1 4.597975159329e-2 2.538784885130e-2 5.897402464053e-3 3.886868013812e-2 4.868678396086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014319073622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925057377647e-1 5.116365289789e-1 4.747728150682e-1 7.613184905705e-1 4.351555915110e-1 4.718725206314e-1 1.769066523632e-1 5.250138561900e-1 4.628214304882e-2 2.598985003445e-2 4.673002057032e-3 3.905389310209e-2 4.913799230165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978009988319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891265036159e-1 5.871840491129e-1 3.870678557918e-1 5.849544595543e-1 3.839029450832e-1 5.483436301981e-1 2.926447499885e-1 5.244409324908e-1 5.140048713921e-2 5.859373007123e-2 6.110631695352e-2 5.567036713460e-2 5.357396118527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015139125016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935264205857e-1 5.086436598067e-1 4.390330876445e-1 7.587853056139e-1 4.682023170532e-1 5.134919365512e-1 1.872567972335e-1 4.847565323342e-1 4.757309503266e-2 3.367757064593e-2 5.547428049237e-3 2.744220018383e-2 4.720277428103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011253907181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906416496818e-1 5.098018969540e-1 4.578872359087e-1 7.611504527093e-1 4.445429417962e-1 5.047626768707e-1 1.844209022740e-1 4.957938425877e-1 4.913412329786e-2 3.188707745823e-2 5.855867018673e-3 2.929785130083e-2 4.607738932275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995889139812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751334223445e-1 5.205718963544e-1 4.368930543915e-1 7.533545329659e-1 4.520346303534e-1 5.082298465441e-1 1.768457028500e-1 5.074888469087e-1 4.633530460990e-2 3.397077686776e-2 2.271609905236e-3 3.391584750975e-2 4.884366820649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994767085069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777403593364e-1 5.184567459244e-1 4.362778833404e-1 7.586910936196e-1 4.544189587882e-1 5.081363439508e-1 1.749340770871e-1 5.024317253019e-1 4.610309484780e-2 3.400439724321e-2 2.539000858296e-3 3.268965060246e-2 4.834375416870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017288225685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995631562840e-1 5.077213958300e-1 4.658227445872e-1 7.565895455377e-1 4.508287901269e-1 5.079239369375e-1 1.796369903767e-1 4.859026612884e-1 5.026455046537e-2 3.460831009413e-2 4.581330207327e-3 2.824759313096e-2 4.559722081847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034472630853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089008154999e-1 5.056256779447e-1 4.649446223021e-1 7.577388110073e-1 4.931864440724e-1 5.033805301922e-1 1.819074666785e-1 4.571579766043e-1 4.937185785856e-2 3.038948871035e-2 1.127515417615e-2 2.463639784768e-2 4.595738795898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977759370852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894880672082e-1 5.897577368182e-1 3.890469642822e-1 5.713868665715e-1 3.961319944772e-1 5.195378868576e-1 2.848761497758e-1 5.578191933678e-1 5.306338596971e-2 5.114565263740e-2 6.382682615028e-2 6.253790120155e-2 4.914074553416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994177569854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998222397341e-1 5.839122366531e-1 3.957860980728e-1 5.883016095457e-1 4.010094682350e-1 5.074448886695e-1 2.908420830890e-1 5.443378280682e-1 5.683132660636e-2 5.825596912776e-2 5.824884838971e-2 6.114203257032e-2 4.824294109274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023626741372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997141709281e-1 5.075092066975e-1 4.620309706660e-1 7.514148269352e-1 4.569008485264e-1 5.057009552470e-1 1.852019665591e-1 4.895226862620e-1 4.990009162995e-2 3.397494034969e-2 4.958193854472e-3 2.987518933217e-2 4.692269438396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995217793138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988143981197e-1 5.807664577407e-1 3.954651373508e-1 6.006533768101e-1 3.805772181008e-1 5.390753704555e-1 2.954799930099e-1 5.219593730418e-1 5.260656577206e-2 5.807020841584e-2 5.734231423993e-2 5.936779379674e-2 5.503958628418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977250667196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871971153591e-1 5.891403744029e-1 3.851041352215e-1 5.529693540610e-1 4.131112205551e-1 5.469028594404e-1 3.048757982313e-1 5.136082991488e-1 4.730114093788e-2 6.313539430758e-2 6.870779589343e-2 5.199576730494e-2 5.320141233240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022353321377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995851422377e-1 5.049319713209e-1 4.704336096865e-1 7.609345083215e-1 4.539023734044e-1 4.732817893488e-1 1.858732482921e-1 5.101912391450e-1 4.598489721029e-2 2.621753185209e-2 6.295517763695e-3 3.567335906642e-2 4.904813372776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993302009995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772789138340e-1 5.182979816245e-1 4.553753992032e-1 7.514250039640e-1 4.410813503660e-1 4.955376673367e-1 1.824362966232e-1 5.065939699022e-1 4.773639148032e-2 3.094463247290e-2 3.804616192379e-3 3.631887100380e-2 4.647091599174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977494640228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872540511705e-1 5.906465887334e-1 3.818231310931e-1 5.655226806235e-1 4.156048957959e-1 5.498780781501e-1 2.896695525141e-1 5.184735840251e-1 4.729065877141e-2 6.130455627223e-2 6.560245897735e-2 5.043211625329e-2 5.399228784778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995747208074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026255933020e-1 5.800532640200e-1 4.019744717220e-1 5.920109344491e-1 3.937173955345e-1 5.322572122907e-1 2.953344045390e-1 5.166230722634e-1 5.121026574756e-2 5.774660417773e-2 5.966809109557e-2 5.846175236657e-2 5.406414656567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019481987601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007057405778e-1 5.042863610066e-1 4.974011292322e-1 7.505949071884e-1 4.503396195805e-1 4.473811623046e-1 1.946608128482e-1 5.134873566967e-1 4.505410874533e-2 2.410398196665e-2 8.467771315047e-3 3.562356076813e-2 4.737547537043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996013191287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836355808305e-1 5.167404620422e-1 4.497341090271e-1 7.525355736021e-1 4.500884162619e-1 4.961800576780e-1 1.785833880987e-1 5.050735482916e-1 4.685521753030e-2 3.183582350706e-2 3.447824783675e-3 3.395349105126e-2 4.734969858232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977671061977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837526462330e-1 5.919905337741e-1 3.925610933907e-1 5.669002610640e-1 3.917275501769e-1 5.447652053319e-1 2.963268816462e-1 5.286942764957e-1 4.839145463731e-2 5.952484983960e-2 6.639818046744e-2 5.365270644985e-2 5.298542247069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029061704354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043508721816e-1 5.079240807015e-1 4.430565877237e-1 7.666393385254e-1 5.092078752639e-1 5.115532180269e-1 1.760977167359e-1 4.506507201123e-1 4.825927337191e-2 3.111557805090e-2 1.052428083101e-2 2.350707930992e-2 4.617508351879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993325567138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815745361846e-1 5.161176156923e-1 4.561277881621e-1 7.465511541421e-1 4.403201879126e-1 5.024536479215e-1 1.865287098180e-1 4.980074800184e-1 4.934621374223e-2 3.512428945131e-2 3.551827900982e-3 3.242969436731e-2 4.519242182463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990488785990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765563563581e-1 5.195356258014e-1 4.464428226190e-1 7.499672733063e-1 4.431295933336e-1 5.052631276506e-1 1.794733011147e-1 5.060776178937e-1 4.774971226799e-2 3.324688282912e-2 3.185672888608e-3 3.322002183338e-2 4.664077809324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035513613302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164592982618e-1 4.980179033684e-1 4.667893345206e-1 7.584651019430e-1 4.838781916616e-1 4.962281735069e-1 1.922051793727e-1 4.636767987554e-1 4.860996440706e-2 2.809171746099e-2 1.129590924254e-2 2.675823020063e-2 4.503781060092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985121415785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845076787243e-1 5.878520126878e-1 3.937214227934e-1 5.804743483964e-1 3.934139828781e-1 5.368810478435e-1 3.034754485896e-1 5.168549747014e-1 5.026053016238e-2 6.149831481265e-2 6.076806500002e-2 5.937929708853e-2 5.603429210721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020186065943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040492393554e-1 5.040485092175e-1 4.759988225351e-1 7.535339224288e-1 4.558294320131e-1 4.666166272816e-1 1.888086125664e-1 5.091804920919e-1 4.546440495094e-2 2.571369680152e-2 6.660695633784e-3 3.560957043697e-2 4.867204062988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018144378541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968517608227e-1 5.064393755934e-1 4.679702574645e-1 7.532538973333e-1 4.510372000172e-1 4.919566174712e-1 1.952398421611e-1 4.930939555489e-1 4.821605076702e-2 3.033716713199e-2 7.108277622248e-3 3.107267392690e-2 4.556730268101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011601058957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909588980745e-1 5.095964846698e-1 4.573644764257e-1 7.542377657736e-1 4.449397429755e-1 4.973685129299e-1 1.947050269124e-1 4.988518382994e-1 4.800494763282e-2 3.098720383764e-2 6.939649681888e-3 3.121941317309e-2 4.642709857033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993147191997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940879417255e-1 5.817133912868e-1 3.906883927228e-1 5.919574096455e-1 3.975416575229e-1 4.841114711426e-1 2.976745155026e-1 5.666539737673e-1 5.484243712477e-2 5.262553561955e-2 6.357101957427e-2 6.552601148324e-2 5.215343487893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996273157085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058291491175e-1 5.769395856023e-1 4.020062070847e-1 5.916667990014e-1 4.058879565255e-1 4.756304998985e-1 2.985173048704e-1 5.547213257290e-1 5.449625561839e-2 5.109852414270e-2 6.438787086540e-2 6.474272185081e-2 5.034895677886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007682908100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907494273389e-1 5.110161294234e-1 4.568795556336e-1 7.515465175711e-1 4.437297403333e-1 4.994535601129e-1 1.932867010723e-1 4.965110878101e-1 4.869786064403e-2 3.241658686119e-2 6.257889366143e-3 3.090225588322e-2 4.623559605021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016908343205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900914308691e-1 5.113143539539e-1 4.638983083071e-1 7.617376031718e-1 4.430938865870e-1 4.816278883191e-1 1.823345326089e-1 5.204459093408e-1 4.650285460974e-2 2.624394791208e-2 4.676382485971e-3 3.594776154659e-2 4.899348349324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998331576283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762171055357e-1 5.200732807582e-1 4.321900253208e-1 7.568649245489e-1 4.477653051806e-1 5.123727074040e-1 1.784109184729e-1 5.066974928816e-1 4.728083333389e-2 3.440741819516e-2 2.372018333406e-3 3.522807543412e-2 4.845147088358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996164399476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.728691223423e-1 5.215494781211e-1 4.434735841474e-1 7.486845566038e-1 4.417566245993e-1 5.038303950293e-1 1.839179954351e-1 5.118623558458e-1 4.692171021054e-2 3.408290590698e-2 3.327794361952e-3 3.518233105517e-2 4.870554581736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015327894213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956649124273e-1 5.088691799453e-1 4.661298722632e-1 7.614131473291e-1 4.436765712282e-1 4.797391539646e-1 1.799038605744e-1 5.184060600782e-1 4.611465883085e-2 2.615732010768e-2 4.820939715827e-3 3.564505562945e-2 4.878716211945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994612426277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733540492038e-1 5.216672806434e-1 4.455970224810e-1 7.518921293804e-1 4.417767161767e-1 5.096414906791e-1 1.780369409133e-1 5.074541148678e-1 4.835691125789e-2 3.426441552122e-2 2.233002040806e-3 3.343927650210e-2 4.689907660896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993269315672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741433901256e-1 5.206172469836e-1 4.460704534234e-1 7.510703024805e-1 4.345174769241e-1 5.049426654287e-1 1.795802172031e-1 5.168391844001e-1 4.780116893071e-2 3.334867942464e-2 2.387294142855e-3 3.436470418802e-2 4.758653201706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997046349397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771938762417e-1 5.183486188688e-1 4.449562941982e-1 7.618513201267e-1 4.420894041942e-1 5.054074164021e-1 1.742392505071e-1 5.082362375979e-1 4.732958731394e-2 3.332293063267e-2 1.837121393496e-3 3.479111583250e-2 4.744317608802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998270390526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804593118813e-1 5.174007795091e-1 4.434936947349e-1 7.625597738031e-1 4.456067100505e-1 5.080031342022e-1 1.715541477391e-1 5.057890758460e-1 4.720343284348e-2 3.306367235080e-2 1.710885968082e-3 3.401633293518e-2 4.740943866180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021393209314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945922469174e-1 5.084723982557e-1 4.674872245332e-1 7.617984858130e-1 4.485092642003e-1 5.034682328922e-1 1.810762892474e-1 4.911862790206e-1 5.038425159692e-2 3.482992932006e-2 4.899014925062e-3 2.878170835923e-2 4.590788423258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992821882420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751341086631e-1 5.195815255316e-1 4.378363949052e-1 7.540305907783e-1 4.508345110818e-1 5.096979454387e-1 1.807661599371e-1 4.999852729132e-1 4.709367788375e-2 3.526745146447e-2 2.948699234540e-3 3.213149136447e-2 4.751405322385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016542481910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981185324308e-1 5.064612832079e-1 4.544472039705e-1 7.473475792767e-1 4.812713902455e-1 5.061666529431e-1 1.932707185173e-1 4.684569332752e-1 4.740129353223e-2 3.208630025006e-2 7.452504629399e-3 2.813617992722e-2 4.592590970415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003478205278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.070910407331e-1 5.769042301628e-1 4.006036056371e-1 6.076054611505e-1 3.918505758286e-1 5.028876840001e-1 2.916676187078e-1 5.422871667465e-1 5.863561152118e-2 6.134857256553e-2 5.673057621059e-2 5.648491480140e-2 4.938114721318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019780297107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882584577958e-1 5.146188963935e-1 4.719538422021e-1 7.505382265057e-1 4.674525227341e-1 4.947126276822e-1 1.892756765493e-1 4.803968391757e-1 4.818915900292e-2 3.333440995098e-2 7.415417644907e-3 2.698352467337e-2 4.665069679669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984466297724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923742510880e-1 5.862241522303e-1 4.183547146751e-1 5.608091298645e-1 3.873357246745e-1 5.002074638985e-1 2.987487459442e-1 5.589462744068e-1 5.173179256684e-2 4.737231125200e-2 6.964839765580e-2 6.588736661437e-2 4.682597285312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003194069398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027776458135e-1 5.769432242373e-1 3.927682820108e-1 6.085710221253e-1 3.921229421153e-1 5.081520870022e-1 2.945207923186e-1 5.436115329562e-1 5.986850811414e-2 6.351108794044e-2 5.471440430441e-2 5.560220025169e-2 5.003034020776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017488249805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965512755461e-1 5.064807070803e-1 4.548787590217e-1 7.493236496844e-1 4.826346678993e-1 5.072826807562e-1 1.936484491748e-1 4.657104581194e-1 4.752838718664e-2 3.298819942055e-2 7.738610898588e-3 2.729054839102e-2 4.543185662547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994250687057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808673231172e-1 5.173728055927e-1 4.502172021984e-1 7.592682909014e-1 4.415483406436e-1 5.015230420511e-1 1.738149483454e-1 5.084521949984e-1 4.740007984818e-2 3.175880111528e-2 2.262377044803e-3 3.252691020054e-2 4.723837099983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991890036584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746330206729e-1 5.201862968702e-1 4.370812069634e-1 7.496015194010e-1 4.485109555208e-1 5.088470203874e-1 1.833695296281e-1 5.051905665144e-1 4.621976235131e-2 3.315702325072e-2 2.973567647187e-3 3.340338668093e-2 4.871618069514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995133295070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801377031068e-1 5.186260432831e-1 4.410111720704e-1 7.509948883605e-1 4.553581270903e-1 5.048885532250e-1 1.794886735664e-1 5.005518740805e-1 4.577691306587e-2 3.324893644233e-2 3.639322081903e-3 3.293076884825e-2 4.848031984886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995204636949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790389108538e-1 5.179191972440e-1 4.498016902721e-1 7.560685545890e-1 4.392436557908e-1 5.071955382320e-1 1.764255954760e-1 5.050265247198e-1 4.832979198733e-2 3.349014109220e-2 2.709201754989e-3 3.331474120318e-2 4.664109373407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994115073225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841143498007e-1 5.158885555006e-1 4.495043993722e-1 7.627842470540e-1 4.473362750952e-1 4.966858965832e-1 1.707133617179e-1 5.060282111934e-1 4.627401510323e-2 3.214388631018e-2 2.128287897461e-3 3.259863526699e-2 4.791495233015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995720425995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819939640687e-1 5.170018432102e-1 4.471122645751e-1 7.602123185402e-1 4.468144665196e-1 5.050891766458e-1 1.724935363630e-1 5.042135346094e-1 4.722956819027e-2 3.199462178162e-2 1.880325074468e-3 3.238413754983e-2 4.730066886721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994304274485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811941913174e-1 5.168130308803e-1 4.496637150511e-1 7.546694234693e-1 4.475481425081e-1 5.017710712002e-1 1.787640115097e-1 5.007241406421e-1 4.777889779298e-2 3.226437737758e-2 3.140411675827e-3 3.349127601717e-2 4.648158504360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019622071008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006405671617e-1 5.056672892366e-1 4.792800901459e-1 7.527765804450e-1 4.507327909244e-1 4.659067605437e-1 1.882253786653e-1 5.142286975718e-1 4.550345035374e-2 2.506930571661e-2 6.483180173255e-3 3.646251675769e-2 4.864546331212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996087806873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753287679402e-1 5.203375632722e-1 4.425990493683e-1 7.532297049748e-1 4.469047279076e-1 5.081680445524e-1 1.796020864344e-1 5.046849429910e-1 4.824566667581e-2 3.371751310907e-2 2.636302052013e-3 3.386191918234e-2 4.677151841303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995809485811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769402280649e-1 5.188771833137e-1 4.496162385911e-1 7.536799543494e-1 4.398620867064e-1 5.043129916361e-1 1.804552211165e-1 5.073014946364e-1 4.814903762056e-2 3.359703901089e-2 2.907476344681e-3 3.338327535634e-2 4.672725906409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018934479906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016799511356e-1 5.057875016227e-1 4.545423839254e-1 7.559536600681e-1 4.794346048622e-1 4.992625446806e-1 1.856135787454e-1 4.751780625536e-1 4.724568266447e-2 3.277301865554e-2 6.195177390678e-3 2.858304820017e-2 4.668526540166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994771051268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953366888772e-1 5.846203854151e-1 3.906485521495e-1 5.918277878367e-1 4.066545134976e-1 5.375110974879e-1 2.915277970645e-1 5.129470941828e-1 4.971023022508e-2 6.299922335582e-2 5.710437184821e-2 5.764612739909e-2 5.623718192874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998311433355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.724658374372e-1 5.215796745569e-1 4.517826689472e-1 7.573852082165e-1 4.429408789182e-1 4.980522215429e-1 1.808996531450e-1 5.062522700997e-1 4.779297490734e-2 3.430466029681e-2 2.327155369821e-3 3.521345487518e-2 4.731477504265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008952551285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852759890567e-1 5.152024848784e-1 4.736525713032e-1 7.527271589849e-1 4.423770640420e-1 4.690431849854e-1 1.868953776164e-1 5.218307668616e-1 4.580865551271e-2 2.495087883363e-2 6.530003774770e-3 3.571227188274e-2 4.894614355262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973456697195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911004669590e-1 5.896193774268e-1 3.971917743565e-1 5.673391352103e-1 3.855436821655e-1 5.472419767252e-1 2.864046442140e-1 5.305994252731e-1 4.992131740395e-2 5.611058997804e-2 6.562436881506e-2 5.615413983524e-2 5.060579883257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038234146022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148896406482e-1 4.979947161804e-1 4.751317866146e-1 7.717500360439e-1 4.716370651538e-1 4.693935167478e-1 1.816846193063e-1 4.955394913370e-1 4.641869397575e-2 2.654384123223e-2 9.318729091257e-3 2.951620962584e-2 4.841580006509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023294511270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925686314432e-1 5.104721655323e-1 4.491431392805e-1 7.686641047402e-1 4.704279728719e-1 5.008045318272e-1 1.768816843435e-1 4.880997141632e-1 4.723798590295e-2 3.676100256470e-2 5.071982882294e-3 2.904551432879e-2 4.811608138911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004756215538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849746317419e-1 5.132593446890e-1 4.461546293597e-1 7.732609507802e-1 4.535769316491e-1 4.981349320488e-1 1.718593150879e-1 4.982745164123e-1 4.625124686616e-2 3.397219745033e-2 1.833055276298e-3 3.559095618287e-2 4.761350799375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999869934700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790972261493e-1 5.168385482249e-1 4.485485511302e-1 7.523088990802e-1 4.510725748898e-1 4.965561283666e-1 1.830875131395e-1 5.042383280792e-1 4.663942156656e-2 3.460885947452e-2 2.912048285654e-3 3.617636781682e-2 4.778546849704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993735300325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774452680629e-1 5.195713626036e-1 4.464290478627e-1 7.513887615565e-1 4.430632181018e-1 5.095760285703e-1 1.791663568455e-1 5.012523661543e-1 4.913645084669e-2 3.370595795678e-2 2.444602786378e-3 3.442667491118e-2 4.612920406661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987137468967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868524455342e-1 5.881228796486e-1 3.841216846624e-1 5.892022627601e-1 3.884325469570e-1 5.498282417402e-1 2.914127259413e-1 5.239592896763e-1 5.081559414495e-2 6.140807233429e-2 6.090396550876e-2 5.752367830620e-2 5.455408175284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978639136347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932177700204e-1 5.860366200657e-1 3.903586958058e-1 5.795948432697e-1 3.943923327156e-1 5.464859400957e-1 2.888394453338e-1 5.212259725603e-1 4.998962619078e-2 5.911073245086e-2 6.272799556250e-2 5.448409365765e-2 5.217506861812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013343151771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922206007318e-1 5.112616095169e-1 4.672667650354e-1 7.624949634127e-1 4.432822035681e-1 4.743793482535e-1 1.800613210124e-1 5.208324454930e-1 4.648880892424e-2 2.598732989842e-2 5.023568305725e-3 3.508389463826e-2 4.896029298114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996732954542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772439681698e-1 5.187911046161e-1 4.456881985486e-1 7.540101562286e-1 4.451170180600e-1 5.067950537703e-1 1.785463757051e-1 5.061232548573e-1 4.792775708650e-2 3.333190518076e-2 2.360931510329e-3 3.398772212008e-2 4.680950868848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998322801493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773371553607e-1 5.190373929720e-1 4.417441021080e-1 7.580272175268e-1 4.438885904025e-1 5.087992540763e-1 1.765163063270e-1 5.088654911033e-1 4.723624270231e-2 3.330734909515e-2 1.875970962595e-3 3.360534568763e-2 4.808238316870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012791396614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899740667382e-1 5.111221393388e-1 4.388427180813e-1 7.558102449383e-1 4.701447812919e-1 5.156168314041e-1 1.849602031543e-1 4.848657021837e-1 4.805643988315e-2 3.368340162149e-2 5.200565490614e-3 2.749684483120e-2 4.701745765677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994700177572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766415248806e-1 5.197978315501e-1 4.477488667146e-1 7.536331738177e-1 4.400111937154e-1 5.097163297185e-1 1.769543435235e-1 5.053575737643e-1 4.860802317708e-2 3.389932568365e-2 2.452980777174e-3 3.340042644211e-2 4.647858380710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994344089655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785553412822e-1 5.188483538372e-1 4.386641775783e-1 7.504430262494e-1 4.498351297307e-1 5.071888184921e-1 1.800199943684e-1 5.063964059087e-1 4.593875822932e-2 3.341570912049e-2 3.097531710885e-3 3.298834014680e-2 4.895250300105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982302461322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914407155549e-1 5.846732073199e-1 4.205851267161e-1 5.627400846323e-1 3.912868124344e-1 4.967670676651e-1 2.976036375476e-1 5.581493484428e-1 5.196503440881e-2 4.748107518166e-2 6.867407485139e-2 6.368468417577e-2 4.725159239187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016704323411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941807214962e-1 5.101255769233e-1 4.615329444465e-1 7.519145526455e-1 4.643483807394e-1 5.016494901947e-1 1.874207874068e-1 4.839568109419e-1 4.758882886204e-2 3.216488338324e-2 7.063731465619e-3 2.819243679786e-2 4.656517810772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998722530337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746215198738e-1 5.200874091093e-1 4.426125469645e-1 7.579984861250e-1 4.440963192767e-1 5.088296284797e-1 1.766280577974e-1 5.090621430461e-1 4.775752820825e-2 3.496714171496e-2 1.683935211617e-3 3.270906836787e-2 4.766874616155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001067094053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833809316724e-1 5.147972361652e-1 4.495826178384e-1 7.677995365149e-1 4.442559323304e-1 5.026809878565e-1 1.731308093690e-1 5.014076473581e-1 4.801046566879e-2 3.517121872202e-2 2.084663660598e-3 3.257197768487e-2 4.619306921142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996730947455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777387393436e-1 5.183063924440e-1 4.379835407862e-1 7.552766794534e-1 4.511353378639e-1 5.123323081950e-1 1.789683588607e-1 4.990102534845e-1 4.767228431165e-2 3.611123100050e-2 2.748376375101e-3 3.245546644924e-2 4.699197888707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018014800299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951020398831e-1 5.072061467722e-1 4.637465774264e-1 7.659047470541e-1 4.491232076590e-1 5.039479132754e-1 1.809773890108e-1 4.885492083865e-1 4.960668507759e-2 3.352709596098e-2 5.663518495360e-3 2.921965564668e-2 4.544061565112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003960213045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806942966875e-1 5.169197938239e-1 4.503895659451e-1 7.601936106413e-1 4.414816971950e-1 5.095707836769e-1 1.750036515675e-1 5.030317713625e-1 4.957653374858e-2 3.683766506773e-2 1.971292550357e-3 3.286016811673e-2 4.542938266182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997633593733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777226440028e-1 5.187638718037e-1 4.458924010383e-1 7.617439417063e-1 4.492391646411e-1 5.021219501615e-1 1.722345247072e-1 5.051754596582e-1 4.697747294338e-2 3.577054363326e-2 1.812542818190e-3 3.254020144728e-2 4.763887517136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013380651974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935700853995e-1 5.096059043946e-1 4.419639231228e-1 7.501233391012e-1 4.741026432675e-1 5.130587598128e-1 1.874376944670e-1 4.811528863851e-1 4.786377588141e-2 3.396961815260e-2 6.191901800003e-3 2.740139446742e-2 4.693872572190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998779176919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805325995205e-1 5.172709357893e-1 4.407622051965e-1 7.614976334049e-1 4.477724464624e-1 5.072750938051e-1 1.741364645679e-1 5.054671387821e-1 4.689184883997e-2 3.368403167341e-2 1.939124663926e-3 3.347440932128e-2 4.807524489160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997897613536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793895773838e-1 5.175472274692e-1 4.421157422242e-1 7.613877150162e-1 4.467111926762e-1 5.068771451952e-1 1.733080167930e-1 5.071230954546e-1 4.719479556125e-2 3.359695964694e-2 1.740123323503e-3 3.320307163219e-2 4.770295115975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998167794376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800783598640e-1 5.173294671163e-1 4.428585548624e-1 7.587280829668e-1 4.426263723270e-1 5.076401601600e-1 1.766618059416e-1 5.083831050083e-1 4.787041350193e-2 3.271922352336e-2 2.077560417637e-3 3.413715257856e-2 4.705753610796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989510020192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930927858457e-1 5.846760376564e-1 4.025525142892e-1 5.895311490299e-1 3.899440764391e-1 5.354011589928e-1 2.924583859250e-1 5.195947942131e-1 5.054518256379e-2 5.937191499025e-2 5.993525531458e-2 5.879010862363e-2 5.361665630887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976195953275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888386912155e-1 5.870921603821e-1 3.830876396988e-1 5.774104868635e-1 4.010803491896e-1 5.512634933993e-1 2.902247836358e-1 5.192946938744e-1 4.884423766598e-2 6.085797088103e-2 6.347522571952e-2 5.203870542984e-2 5.268751531950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016779310065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926462380784e-1 5.091771252439e-1 4.649697727612e-1 7.641152320584e-1 4.464391999332e-1 4.789103763276e-1 1.808777577979e-1 5.182270581265e-1 4.649065222324e-2 2.654424238094e-2 4.759498462933e-3 3.448973078408e-2 4.913242588648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995195506085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741050670953e-1 5.203569095281e-1 4.489258466793e-1 7.518036895900e-1 4.385517129463e-1 5.027314514780e-1 1.797086360842e-1 5.118850899629e-1 4.773583865345e-2 3.513700637183e-2 2.211035708153e-3 3.486573819739e-2 4.717748379032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023428873536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007370336580e-1 5.056661186910e-1 4.593505369022e-1 7.669199913317e-1 4.569465362386e-1 4.825131600826e-1 1.756767531548e-1 5.117620498807e-1 4.634693232676e-2 2.709516997745e-2 3.353210509378e-3 3.684761521386e-2 5.021376556872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015113398986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973344297960e-1 5.083787196651e-1 4.419604713757e-1 7.610306186519e-1 4.688176939403e-1 5.122417422714e-1 1.780565205387e-1 4.847590752041e-1 4.869321629783e-2 3.375026386978e-2 3.989656129046e-3 2.908027960378e-2 4.702071164209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998834871444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762187989404e-1 5.187390027500e-1 4.498982931794e-1 7.595888602791e-1 4.383847662403e-1 5.063246511247e-1 1.790222459902e-1 5.062865564721e-1 4.853773552712e-2 3.411661133248e-2 2.394819507601e-3 3.307763900380e-2 4.624489109742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997310387871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795870793453e-1 5.176024153441e-1 4.417609540116e-1 7.624128256297e-1 4.475696699857e-1 5.042805953052e-1 1.722773383512e-1 5.081549577656e-1 4.659038866812e-2 3.444148490762e-2 1.805772739875e-3 3.271337882306e-2 4.811352699445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987371236903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869496368086e-1 5.864770385385e-1 4.014174008683e-1 5.842355407568e-1 3.880702483017e-1 5.358146269175e-1 2.994414915712e-1 5.193013774711e-1 5.123733819437e-2 6.055377001503e-2 6.115756881907e-2 5.898210998979e-2 5.373308865056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012992381653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962138839790e-1 5.086505023575e-1 4.493824267700e-1 7.530495370786e-1 4.685611352315e-1 5.048657888107e-1 1.833816859529e-1 4.863564236373e-1 4.767422313975e-2 3.298263040162e-2 5.172273090140e-3 2.932202996558e-2 4.737984123885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992635540844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764932726095e-1 5.197924752300e-1 4.432753238926e-1 7.533370329335e-1 4.438087101234e-1 5.081825339339e-1 1.790210155842e-1 5.054555112978e-1 4.811016421544e-2 3.314531437915e-2 2.648837545163e-3 3.261738263527e-2 4.674796646455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992752032324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755808334439e-1 5.194390205049e-1 4.496639787622e-1 7.523363924381e-1 4.371253904703e-1 5.033137944941e-1 1.812741744648e-1 5.107166517443e-1 4.807084681549e-2 3.258202966569e-2 2.795942766175e-3 3.325655715972e-2 4.659641959464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016073067616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959173382062e-1 5.084189789768e-1 4.445446312101e-1 7.519799749019e-1 4.763610729368e-1 5.094645739794e-1 1.876252916332e-1 4.801463611832e-1 4.742603382055e-2 3.342008798025e-2 6.446794113892e-3 2.729025923931e-2 4.703166943395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979356115763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895977878375e-1 5.855287119530e-1 3.864307635964e-1 5.742310852172e-1 4.054620659451e-1 5.462311782329e-1 2.963244388815e-1 5.158491215566e-1 4.872847540213e-2 6.096651151488e-2 6.498050241879e-2 5.283014012093e-2 5.219533308593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015561119415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944071804276e-1 5.091468577400e-1 4.685134765338e-1 7.593258604203e-1 4.464988569806e-1 4.770492339600e-1 1.806647509543e-1 5.181921853992e-1 4.641227326110e-2 2.614788433333e-2 5.070795686811e-3 3.544292777930e-2 4.868883593865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997685687820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776957120036e-1 5.190437823370e-1 4.427594381548e-1 7.558042250612e-1 4.418972330463e-1 5.087822495306e-1 1.788815645761e-1 5.062659990912e-1 4.839793046415e-2 3.380104314775e-2 2.381140762376e-3 3.489765839898e-2 4.707771124640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993664407285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766969062519e-1 5.193716124666e-1 4.431385302335e-1 7.571335193944e-1 4.427247388912e-1 5.092859054748e-1 1.744134665032e-1 5.088749497471e-1 4.759503753152e-2 3.235703288156e-2 1.904665340403e-3 3.278053715150e-2 4.738750541729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998900309781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781918413679e-1 5.180091962425e-1 4.429999785816e-1 7.559190276521e-1 4.431014072102e-1 5.065478914073e-1 1.798042120869e-1 5.099715204014e-1 4.707390906246e-2 3.313459043163e-2 2.396750755772e-3 3.374291029881e-2 4.800707428294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998593531634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802732693621e-1 5.168285368855e-1 4.525347805534e-1 7.574213000730e-1 4.414319861827e-1 4.980792089551e-1 1.776212378499e-1 5.088311201315e-1 4.730406610736e-2 3.307409971038e-2 2.886275824722e-3 3.507866739782e-2 4.722898260067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019348514445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926866138202e-1 5.091456313361e-1 4.726719244310e-1 7.534033449987e-1 4.458550182530e-1 4.738420793659e-1 1.877175758226e-1 5.210002743645e-1 4.599396028604e-2 2.613441517383e-2 6.081157550343e-3 3.604816492806e-2 4.876835411435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994522816724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806664202186e-1 5.180451755752e-1 4.399583137372e-1 7.526941541751e-1 4.488723282464e-1 5.051840993937e-1 1.775090296188e-1 5.065087611539e-1 4.632647402476e-2 3.312050810748e-2 2.830648985614e-3 3.395527295805e-2 4.885163052970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996526818080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789113250350e-1 5.184058297459e-1 4.474222824728e-1 7.601742868054e-1 4.438747206274e-1 5.067554457273e-1 1.720367628192e-1 5.068445081247e-1 4.790896315992e-2 3.236080303601e-2 1.881432094850e-3 3.294790344248e-2 4.700255498951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997021266948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823502802840e-1 5.157929351673e-1 4.499234921837e-1 7.595787373057e-1 4.457996200577e-1 5.028755205291e-1 1.754157869278e-1 5.019478450851e-1 4.780804597293e-2 3.240909723180e-2 2.603629063346e-3 3.421767634358e-2 4.629860079610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997782685810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814510282974e-1 5.169260391131e-1 4.414955066046e-1 7.620169233549e-1 4.462051868348e-1 5.068199940063e-1 1.733582481032e-1 5.070745197352e-1 4.745090608990e-2 3.253279196845e-2 2.219707025270e-3 3.287062674173e-2 4.736120793489e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983799647181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189492858335e0 4.143014275646e-1 1.154608039141e0 1.139971763933e0 1.866562644364e0 1.546356886305e-1 7.981350263170e-2 -6.451543768895e-2 5.371010826880e-3 1.716190818531e-2 1.293264560887e-2 9.798773264870e-3 3.664822384691e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987322519198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203213143334e0 4.068737725715e-1 1.690529756498e0 1.131252232411e0 1.351643466751e0 -1.186145852122e-2 7.533502648784e-2 9.271618110038e-2 3.919729741155e-3 1.136703401754e-2 1.276521823977e-2 1.490210172639e-2 4.666314840256e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976373947007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190012898418e0 4.145606920506e-1 1.686541744840e0 1.126968931078e0 1.342044282629e0 -7.589263244527e-3 7.788251875567e-2 9.794523543174e-2 3.887362346948e-3 1.156722332964e-2 1.288966441204e-2 1.509782597836e-2 4.564830981067e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977750407725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179524065138e0 4.193877451508e-1 1.144748476681e0 1.145787836011e0 1.858316802113e0 1.574331469791e-1 8.316561713819e-2 -6.044610087120e-2 5.574530065502e-3 1.745630452166e-2 1.301880851781e-2 9.984645702598e-3 3.798530577442e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994534906052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225617936963e0 3.949326363267e-1 1.689675727675e0 1.136996258907e0 1.353561220525e0 -1.380599128310e-2 7.510933790624e-2 8.571247644145e-2 3.974613454860e-3 1.111142992924e-2 1.230864026208e-2 1.460467630652e-2 4.735942639241e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988009398102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206723210501e0 4.047261733297e-1 1.696723663657e0 1.125790920063e0 1.346168758632e0 -1.205278562904e-2 7.627821803023e-2 9.569747872038e-2 4.171103021808e-3 1.120659526925e-2 1.292662560744e-2 1.483367514111e-2 4.815761757199e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994885942709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227028415487e0 3.948993889231e-1 1.171666647227e0 1.137659206465e0 1.869538463253e0 1.396154470188e-1 7.507806674401e-2 -6.758265915297e-2 4.932861249735e-3 1.668770287797e-2 1.253626572602e-2 9.193042435849e-3 3.633094453535e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996690788449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223140039342e0 3.980459095555e-1 1.657353809971e0 1.126267571366e0 1.400642692327e0 -5.359078138458e-3 7.498928300647e-2 7.372301513074e-2 3.752730063740e-3 1.145598759381e-2 1.238372522515e-2 1.543651489474e-2 4.858588110756e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950249337155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159072307550e0 4.317191479758e-1 1.126560071983e0 1.110684441898e0 1.837662690150e0 1.886898981179e-1 8.852829586312e-2 -4.434731928516e-2 5.405757266761e-3 1.743332357247e-2 1.502923175597e-2 9.605929288329e-3 4.205561019349e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978840980860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194777187787e0 4.131575075541e-1 1.653545651086e0 1.121851643771e0 1.373023464179e0 1.208148983674e-3 8.298466809909e-2 8.882263050169e-2 4.021428380940e-3 1.176869486806e-2 1.276773671326e-2 1.589661128839e-2 5.015607648183e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976399553393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196877556332e0 4.119396973610e-1 1.680976318321e0 1.114542029461e0 1.361761579604e0 -6.374937988693e-3 7.961819958681e-2 8.935535130505e-2 3.746624926270e-3 1.154137504879e-2 1.256483955622e-2 1.532251453462e-2 4.528405345538e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980216962089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196193823410e0 4.112358771116e-1 1.700131300871e0 1.116576637350e0 1.339127146225e0 -1.048299078809e-2 7.790579356963e-2 1.011674928820e-1 4.075848358399e-3 1.131914161585e-2 1.316502499784e-2 1.503178954010e-2 4.770076945981e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967907531955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185434454074e0 4.180723604626e-1 1.683032101715e0 1.109505603825e0 1.339056559427e0 -4.785255229543e-3 8.264023293850e-2 1.060195245133e-1 4.181763393570e-3 1.152927065615e-2 1.314974906421e-2 1.522216569940e-2 4.849001415316e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972056432242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187963546928e0 4.161805850786e-1 1.681494723129e0 1.108067509753e0 1.350056155129e0 -3.648485422499e-3 8.070990748802e-2 1.024228984737e-1 4.017469381680e-3 1.148015938519e-2 1.336634131477e-2 1.511008734896e-2 4.835534253256e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997857883131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229726794650e0 3.930663717668e-1 1.691254176362e0 1.136731899764e0 1.358814585869e0 -1.450920625358e-2 7.440132348062e-2 8.188555089546e-2 3.839099689749e-3 1.110743395384e-2 1.225449636195e-2 1.460263944326e-2 4.682717147922e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982588237466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206713043092e0 4.052070706102e-1 1.165081697119e0 1.127046252331e0 1.855471252651e0 1.543817727051e-1 7.926279760629e-2 -5.903328043801e-2 5.305937767454e-3 1.669983425535e-2 1.322972665399e-2 9.275111631317e-3 3.947021480459e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998391977472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231392305038e0 3.919954136173e-1 1.190401911299e0 1.125455052709e0 1.867254800693e0 1.409745610280e-1 7.238065147726e-2 -6.846550335567e-2 4.970773030242e-3 1.635458546946e-2 1.288402424413e-2 9.118150555983e-3 3.675251666095e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972687557336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188647573717e0 4.158835129940e-1 1.680530411142e0 1.119119116693e0 1.341156070049e0 -2.597373759653e-3 7.812585512486e-2 1.029548812582e-1 4.134236481398e-3 1.148349358099e-2 1.345063271406e-2 1.506528318341e-2 4.733864157987e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.542430496372e-3" y3="-2.289271901253e-2" z3="5.968937978285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191117220138e0" y3="6.892328805153e-1" z3="-5.760562105321e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167483101916e0" y3="2.132105302220e0" z3="-2.591515341302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.030414090453e-2" y3="2.889235492339e0" z3="6.649319334342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509412588532e0" y3="-1.136317427925e-2" z3="1.202428097212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267438974728e0" y3="6.811255322988e-1" z3="-1.778751568257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274996788672e0" y3="2.185775219618e0" z3="-1.099536777434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508827880956e0" y3="2.869046460190e0" z3="2.142440275124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941494241963e0" y3="9.959038072279e-3" z3="1.222018828309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701071641983e0" y3="7.169883396235e-1" z3="9.835058298594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680564534466e0" y3="2.139536791550e0" z3="1.085442122258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900522268578e0" y3="2.884527067980e0" z3="-1.107964016416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366386094652e0" y3="-2.360238894300e-2" z3="2.334993289071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170371315361e0" y3="6.826619425155e-1" z3="-2.188626202790e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194500494839e0" y3="2.132136850835e0" z3="-2.248466581201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391725707325e0" y3="2.871275483855e0" z3="1.198664283697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874777378257e0" y3="-2.136660347442e-2" z3="1.153849496652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631571937109e0" y3="6.772011560645e-1" z3="-1.780050505786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637064083528e0" y3="2.176880251378e0" z3="-7.266723112323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862185758049e0" y3="2.852641681186e0" z3="3.032845333615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229973509934e1" y3="-1.130566897452e-2" z3="2.385624762340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106128978626e1" y3="6.957564246851e-1" z3="2.142709101067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106143084650e1" y3="2.135851308659e0" z3="2.867874566667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226909772423e1" y3="2.859250144147e0" z3="2.750756842139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472388291464e1" y3="1.150413426329e-2" z3="1.294815817582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351718775203e1" y3="6.875497275620e-1" z3="1.357117056329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348332841742e1" y3="2.135248379038e0" z3="-7.875059073820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475586640883e1" y3="2.892019557576e0" z3="-8.711467363708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724807503324e1" y3="-1.749660787176e-2" z3="-2.468338416129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595177383931e1" y3="7.452366429055e-1" z3="-2.861521677396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599924707330e1" y3="2.162059335454e0" z3="2.641989204341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719330471508e1" y3="2.831292534102e0" z3="1.359986531961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969363721551e1" y3="1.791902650833e-2" z3="8.818737989706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846534059015e1" y3="7.360422124706e-1" z3="1.503751644646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842280786125e1" y3="2.109169128174e0" z3="6.259651188126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964554384957e1" y3="2.862342058150e0" z3="-1.488656986657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.386576291772e-2" y3="4.254955816252e0" z3="2.591974666825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234469412905e0" y3="4.965176423703e0" z3="2.641584769378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227835064340e0" y3="6.393977175279e0" z3="3.132508966546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982639973710e-4" y3="7.098782515021e0" z3="3.483685929473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493308286124e0" y3="4.282208894053e0" z3="3.592984133391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253734434593e0" y3="4.989487175067e0" z3="3.721971202461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242316410833e0" y3="6.386479824496e0" z3="3.938824229241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478550388805e0" y3="7.116764158756e0" z3="3.264833408439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933917999779e0" y3="4.294173246089e0" z3="2.476825851892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717781805471e0" y3="4.989279821047e0" z3="3.842753882327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733087368374e0" y3="6.410503411293e0" z3="3.137891268385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932469276539e0" y3="7.080456012415e0" z3="8.436226583719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380442921725e0" y3="4.244138453579e0" z3="2.733263447039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148345117023e0" y3="4.972556429943e0" z3="2.678146238626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168196889686e0" y3="6.392631895066e0" z3="1.714133990953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391826440960e0" y3="7.061956235202e0" z3="6.584536788523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844530893838e0" y3="4.258820899160e0" z3="4.201405087406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612468601864e0" y3="4.961716855365e0" z3="3.597976025820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612042618768e0" y3="6.366151311772e0" z3="2.393085929477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847577734803e0" y3="7.056411745214e0" z3="1.718652291379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228909562681e1" y3="4.255305120989e0" z3="3.713698064429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107080944969e1" y3="4.970574402706e0" z3="4.508480079050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105166399033e1" y3="6.388558064025e0" z3="3.511094103297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229483595020e1" y3="7.114431977161e0" z3="3.196672785748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474765255352e1" y3="4.304899162084e0" z3="2.492099434561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353266907281e1" y3="4.985504497433e0" z3="3.604152853076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352853454223e1" y3="6.395334378328e0" z3="4.105719462130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475866690419e1" y3="7.100696364737e0" z3="3.526977012253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721571248418e1" y3="4.267301481556e0" z3="1.836381680934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597812808512e1" y3="4.987493042072e0" z3="2.554736996119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596487223529e1" y3="6.389500007365e0" z3="2.774636732071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716536945900e1" y3="7.120280177845e0" z3="-8.285826242530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967175114913e1" y3="4.276516933391e0" z3="1.777792333510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842948820713e1" y3="4.943520290139e0" z3="1.702810657736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846265759079e1" y3="6.372167392067e0" z3="-1.030708447932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968562696968e1" y3="7.106501439474e0" z3="1.640274327463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.593253397243e-2" y3="8.492315903305e0" z3="2.116769675821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228492427426e0" y3="9.215611661912e0" z3="1.988376938557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229124684117e0" y3="1.064875731318e1" z3="1.945836705390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.309357852950e-2" y3="1.137088861157e1" z3="1.041395870687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459477461573e0" y3="8.482930812258e0" z3="1.656206821505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218130612377e0" y3="9.181100432294e0" z3="-7.047261598957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246787238012e0" y3="1.066405482678e1" z3="-1.490776231756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505192164161e0" y3="1.136370505846e1" z3="1.500388151186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910985291376e0" y3="8.480948696467e0" z3="-3.284098358621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650999066403e0" y3="9.233143202351e0" z3="-1.970217718965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704134403466e0" y3="1.066478358802e1" z3="1.113756256685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929520815844e0" y3="1.134607308900e1" z3="2.719933658549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421089545766e0" y3="8.494790926381e0" z3="-2.177448049896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165368670554e0" y3="9.262205210022e0" z3="-3.283453501376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166216257968e0" y3="1.065998320989e1" z3="1.237762323698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376175939513e0" y3="1.132910165079e1" z3="2.850360070321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839129514702e0" y3="8.474954253048e0" z3="-1.839547532247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630478642590e0" y3="9.237417577186e0" z3="6.558885148506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623920275301e0" y3="1.060795170741e1" z3="1.957492985304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865927679308e0" y3="1.133028217878e1" z3="2.287324896922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231814589882e1" y3="8.466136182739e0" z3="4.818523644812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111476120332e1" y3="9.224555672928e0" z3="-2.670026422201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108827944362e1" y3="1.066321524772e1" z3="4.682636650738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228914259995e1" y3="1.136239928807e1" z3="1.517861364061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478771859839e1" y3="8.500796056674e0" z3="1.182699171630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355539179827e1" y3="9.147098336762e0" z3="-2.136717771797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353207814521e1" y3="1.070249401394e1" z3="-2.068131602130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477370133862e1" y3="1.138068160910e1" z3="6.612801310620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720838734306e1" y3="8.552825514742e0" z3="1.462687971314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598010650696e1" y3="9.237080607876e0" z3="1.119314359848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598309334472e1" y3="1.066378525262e1" z3="6.882666210622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722372664366e1" y3="1.132942784201e1" z3="1.483435669256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966178013279e1" y3="8.508745950177e0" z3="1.903668292697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842453388998e1" y3="9.223541181285e0" z3="2.053377266665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843170153083e1" y3="1.064449030587e1" z3="2.556531313711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967212119876e1" y3="1.135605547932e1" z3="2.658854332838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.316129369026e-4" y3="1.274832940217e1" z3="9.236387503647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202886334273e0" y3="1.348555886398e1" z3="1.919805148124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219175562160e0" y3="1.488704804196e1" z3="5.074051363818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.978527928682e-3" y3="1.560343994273e1" z3="-3.531482529002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499932631262e0" y3="1.275494749504e1" z3="2.448332777814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269539276644e0" y3="1.342661595782e1" z3="-1.536827153569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287835653411e0" y3="1.489064880081e1" z3="-3.301930215544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495905852239e0" y3="1.561454497913e1" z3="5.673413257778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924337280451e0" y3="1.275929252050e1" z3="4.263774907233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698937817244e0" y3="1.346881472283e1" z3="3.524415536669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689234589788e0" y3="1.490151501620e1" z3="2.622372065847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920687565304e0" y3="1.560229426864e1" z3="2.682076629038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387088599484e0" y3="1.275475032444e1" z3="4.123841023465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161052706245e0" y3="1.346731917823e1" z3="4.342934886622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161353249579e0" y3="1.488139688173e1" z3="3.178733188687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382831310614e0" y3="1.555591172607e1" z3="1.547174011722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855960577584e0" y3="1.274141818778e1" z3="3.094484074709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610790668822e0" y3="1.346089025986e1" z3="3.334700195618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590655139444e0" y3="1.485719151028e1" z3="1.816425274997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822333151492e0" y3="1.557953985001e1" z3="-1.758886140448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229822425666e1" y3="1.275584135191e1" z3="3.596576224533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107225614549e1" y3="1.343497584024e1" z3="3.001752995651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110137968329e1" y3="1.483978309204e1" z3="-6.845093454508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234208966408e1" y3="1.557563193326e1" z3="5.849394241681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473424523646e1" y3="1.277922958303e1" z3="2.187242525558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353593305795e1" y3="1.347684225875e1" z3="3.255467962390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353017534873e1" y3="1.491115543604e1" z3="2.305425181817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478147213485e1" y3="1.563409887280e1" z3="2.323105730505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725570240207e1" y3="1.276510458077e1" z3="-7.541641938187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596640838411e1" y3="1.351223853206e1" z3="-4.305344708186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600179186013e1" y3="1.493957350845e1" z3="2.309246631999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722413508653e1" y3="1.561667987630e1" z3="2.740012453714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968088812294e1" y3="1.277809842458e1" z3="2.820725993110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847770948325e1" y3="1.349784265988e1" z3="2.134694746214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846404844731e1" y3="1.489438212834e1" z3="2.492678778922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969459245065e1" y3="1.559998707946e1" z3="1.920487865244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198228193402e-3" y3="1.708102136491e1" z3="-2.060055298655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224365496791e0" y3="1.775413017173e1" z3="1.739299935207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216391993588e0" y3="1.916146919849e1" z3="2.438727588154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964439121002e-2" y3="1.985916339069e1" z3="1.893621391627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474963867256e0" y3="1.701819610339e1" z3="1.367700900060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266930050642e0" y3="1.775900728277e1" z3="5.883648349439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260617439903e0" y3="1.913765558429e1" z3="1.860385000224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498061480988e0" y3="1.985276810472e1" z3="2.375703824302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903661164656e0" y3="1.699821978090e1" z3="1.737369276623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703303861782e0" y3="1.772075415950e1" z3="2.428508605669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713279375231e0" y3="1.914528159759e1" z3="2.435850601452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939899247121e0" y3="1.986405518862e1" z3="1.840133212054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401057481728e0" y3="1.697763547369e1" z3="-2.068703247171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118206985480e0" y3="1.772802449293e1" z3="-1.515823196869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155613639246e0" y3="1.916274101401e1" z3="8.567168178403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375768871885e0" y3="1.983970099966e1" z3="7.505905584162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848570627485e0" y3="1.703708367162e1" z3="-4.259283641124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637020705425e0" y3="1.773281090485e1" z3="5.628286718183e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625428195887e0" y3="1.912806640135e1" z3="5.779615014801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855440427381e0" y3="1.982969118380e1" z3="1.314406268519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230275569129e1" y3="1.699104631159e1" z3="-2.819859002750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106045910297e1" y3="1.772400790455e1" z3="-2.660583164074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108212277934e1" y3="1.912386898278e1" z3="1.012611866134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231426925870e1" y3="1.984913276508e1" z3="1.435365859393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479844914608e1" y3="1.702887522149e1" z3="1.397200166730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358416112597e1" y3="1.774819916647e1" z3="-2.212852675688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354560886185e1" y3="1.918022934234e1" z3="4.160943109527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475795186205e1" y3="1.987382022550e1" z3="4.959440775935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723107415588e1" y3="1.703295255976e1" z3="3.121002101434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600661600498e1" y3="1.773880493522e1" z3="2.167037245026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600763781642e1" y3="1.915825925563e1" z3="8.498540116013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721932665034e1" y3="1.983253248644e1" z3="6.408447291070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969238337714e1" y3="1.703548927169e1" z3="2.389553826200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846056742607e1" y3="1.774224966411e1" z3="3.178752231547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844880573198e1" y3="1.915193162807e1" z3="2.317649808883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967559844609e1" y3="1.987325019518e1" z3="2.110672829212e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.122207366737e-1" y3="1.643484194524e1" z3="-1.525019918255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.706070865567e0" y3="1.731443217660e1" z3="-1.435329770045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300080068824e1" y3="1.736052621532e1" z3="-1.506149571184e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414108092640e0" y3="1.402442250845e1" z3="-1.483566842403e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046595845294e1" y3="1.510041897015e1" z3="-1.384770227081e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659657392057e1" y3="1.315738037338e1" z3="-1.314937831661e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249899185125e0" y3="9.886918502697e0" z3="-1.377281727741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.897772909181e0" y3="8.937411478534e0" z3="-1.534652802506e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351778655257e1" y3="9.936342611261e0" z3="-1.423772479217e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.147873403227e0" y3="8.807006743422e0" z3="-1.513648109178e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044491624565e1" y3="8.799951527179e0" z3="-1.484580385312e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777767234205e1" y3="6.717102771562e0" z3="-1.341216974237e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855720871232e0" y3="2.574368496263e0" z3="-1.451032337916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505697283301e0" y3="2.588076714978e0" z3="-1.411223501962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405924030863e1" y3="2.556809754118e0" z3="-1.351903651962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300061953045e0" y3="1.470093167859e0" z3="-1.393033363071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.683134278280e0" y3="1.501381076157e0" z3="-1.379294869169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661511006277e1" y3="3.444373295437e-1" z3="-1.510331209043e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0095,-.0229,.0597;-1.1911,.6892,-.0058;-1.1675,2.1321,-.2592;.0303,2.8892,.0665;2.5094,-.0114,.1202;1.2674,.6811,-.1779;1.275,2.1858,-.11;2.5088,2.869,.2142;4.9415,.01,.1222;3.7011,.717,.0984;3.6806,2.1395,.1085;4.9005,2.8845,-.1108;7.3664,-.0236,.0233;6.1704,.6827,-.0022;6.1945,2.1321,-.2248;7.3917,2.8713,.1199;9.8748,-.0214,.1154;8.6316,.6772,-.178;8.6371,2.1769,-.0727;9.8622,2.8526,.3033;12.2997,-.0113,.2386;11.0613,.6958,.2143;11.0614,2.1359,.2868;12.2691,2.8593,.2751;14.7239,.0115,.0129;13.5172,.6875,.1357;13.4833,2.1352,-.0788;14.7559,2.892,-.0871;17.2481,-.0175,-.2468;15.9518,.7452,-.2862;15.9992,2.1621,.0264;17.1933,2.8313,.136;19.6936,.0179,.0882;18.4653,.736,.015;18.4228,2.1092,.0626;19.6455,2.8623,-.1489;.0139,4.255,.2592;-1.2345,4.9652,.2642;-1.2278,6.394,.3133;.0002,7.0988,.3484;2.4933,4.2822,.3593;1.2537,4.9895,.3722;1.2423,6.3865,.3939;2.4786,7.1168,.3265;4.9339,4.2942,.2477;3.7178,4.9893,.3843;3.7331,6.4105,.3138;4.9325,7.0805,.0844;7.3804,4.2441,.2733;6.1483,4.9726,.2678;6.1682,6.3926,.1714;7.3918,7.062,.0658;9.8445,4.2588,.4201;8.6125,4.9617,.3598;8.612,6.3662,.2393;9.8476,7.0564,.1719;12.2891,4.2553,.3714;11.0708,4.9706,.4508;11.0517,6.3886,.3511;12.2948,7.1144,.3197;14.7477,4.3049,.2492;13.5327,4.9855,.3604;13.5285,6.3953,.4106;14.7587,7.1007,.3527;17.2157,4.2673,.1836;15.9781,4.9875,.2555;15.9649,6.3895,.2775;17.1654,7.1203,-.0829;19.6718,4.2765,.1778;18.4295,4.9435,.1703;18.4627,6.3722,-.1031;19.6856,7.1065,.164;-.0259,8.4923,.2117;-1.2285,9.2156,.1988;-1.2291,10.6488,.1946;-.0131,11.3709,.1041;2.4595,8.4829,.1656;1.2181,9.1811,-.0705;1.2468,10.6641,-.1491;2.5052,11.3637,.15;4.911,8.4809,-.3284;3.651,9.2331,-.197;3.7041,10.6648,.1114;4.9295,11.3461,.272;7.4211,8.4948,-.2177;6.1654,9.2622,-.3283;6.1662,10.66,.1238;7.3762,11.3291,.285;9.8391,8.475,-.184;8.6305,9.2374,.0656;8.6239,10.608,.1957;9.8659,11.3303,.2287;12.3181,8.4661,.0482;11.1148,9.2246,-.267;11.0883,10.6632,.0468;12.2891,11.3624,.1518;14.7877,8.5008,.1183;13.5554,9.1471,-.2137;13.5321,10.7025,-.2068;14.7737,11.3807,.0661;17.2084,8.5528,.1463;15.9801,9.2371,.1119;15.9831,10.6638,.0688;17.2237,11.3294,.1483;19.6618,8.5087,.1904;18.4245,9.2235,.2053;18.4317,10.6445,.2557;19.6721,11.3561,.2659;.0004,12.7483,.0924;-1.2029,13.4856,.192;-1.2192,14.887,.0507;-.009,15.6034,-.3531;2.4999,12.7549,.2448;1.2695,13.4266,-.1537;1.2878,14.8906,-.3302;2.4959,15.6145,.0567;4.9243,12.7593,.4264;3.6989,13.4688,.3524;3.6892,14.9015,.2622;4.9207,15.6023,.2682;7.3871,12.7548,.4124;6.1611,13.4673,.4343;6.1614,14.8814,.3179;7.3828,15.5559,.1547;9.856,12.7414,.3094;8.6108,13.4609,.3335;8.5907,14.8572,.1816;9.8223,15.5795,-.1759;12.2982,12.7558,.3597;11.0723,13.435,.3002;11.1014,14.8398,-.0685;12.3421,15.5756,.0585;14.7342,12.7792,.2187;13.5359,13.4768,.3255;13.5302,14.9112,.2305;14.7815,15.6341,.2323;17.2557,12.7651,-.0754;15.9664,13.5122,-.0431;16.0018,14.9396,.2309;17.2241,15.6167,.274;19.6809,12.7781,.2821;18.4777,13.4978,.2135;18.464,14.8944,.2493;19.6946,15.6,.192;.0062,17.081,-.206;-1.2244,17.7541,.1739;-1.2164,19.1615,.2439;.0196,19.8592,.1894;2.475,17.0182,.1368;1.2669,17.759,.0588;1.2606,19.1377,.186;2.4981,19.8528,.2376;4.9037,16.9982,.1737;3.7033,17.7208,.2429;3.7133,19.1453,.2436;4.9399,19.8641,.184;7.4011,16.9776,-.2069;6.1182,17.728,-.1516;6.1556,19.1627,.0857;7.3758,19.8397,.0751;9.8486,17.0371,-.0043;8.637,17.7328,.0056;8.6254,19.1281,.0578;9.8554,19.8297,.1314;12.3028,16.991,-.282;11.0605,17.724,-.0266;11.0821,19.1239,.1013;12.3143,19.8491,.1435;14.7984,17.0289,.1397;13.5842,17.7482,-.2213;13.5456,19.1802,.0416;14.758,19.8738,.0496;17.2311,17.033,.3121;16.0066,17.7388,.2167;16.0076,19.1583,.085;17.2193,19.8325,.0641;19.6924,17.0355,.239;18.4606,17.7422,.3179;18.4488,19.1519,.2318;19.6756,19.8733,.2111;-.1122,16.4348,-1.525;6.7061,17.3144,-1.4353;13.0008,17.3605,-1.5061;1.4141,14.0244,-1.4836;10.466,15.1004,-1.3848;16.5966,13.1574,-1.3149;1.2499,9.8869,-1.3773;6.8978,8.9374,-1.5347;13.5178,9.9363,-1.4238;4.1479,8.807,-1.5136;10.4449,8.8,-1.4846;17.7777,6.7171,-1.3412;-1.8557,2.5744,-1.451;5.5057,2.5881,-1.4112;14.0592,2.5568,-1.3519;1.3001,1.4701,-1.393;8.6831,1.5014,-1.3793;16.6151,.3444,-1.5103;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="95">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.542430496372e-3" y3="-2.289271901253e-2" z3="5.968937978285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191117220138e0" y3="6.892328805153e-1" z3="-5.760562105321e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167483101916e0" y3="2.132105302220e0" z3="-2.591515341302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.030414090453e-2" y3="2.889235492339e0" z3="6.649319334342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509412588532e0" y3="-1.136317427925e-2" z3="1.202428097212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267438974728e0" y3="6.811255322988e-1" z3="-1.778751568257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274996788672e0" y3="2.185775219618e0" z3="-1.099536777434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508827880956e0" y3="2.869046460190e0" z3="2.142440275124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941494241963e0" y3="9.959038072279e-3" z3="1.222018828309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701071641983e0" y3="7.169883396235e-1" z3="9.835058298594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680564534466e0" y3="2.139536791550e0" z3="1.085442122258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900522268578e0" y3="2.884527067980e0" z3="-1.107964016416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366386094652e0" y3="-2.360238894300e-2" z3="2.334993289071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170371315361e0" y3="6.826619425155e-1" z3="-2.188626202790e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.194500494839e0" y3="2.132136850835e0" z3="-2.248466581201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391725707325e0" y3="2.871275483855e0" z3="1.198664283697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874777378257e0" y3="-2.136660347442e-2" z3="1.153849496652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631571937109e0" y3="6.772011560645e-1" z3="-1.780050505786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637064083528e0" y3="2.176880251378e0" z3="-7.266723112323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862185758049e0" y3="2.852641681186e0" z3="3.032845333615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229973509934e1" y3="-1.130566897452e-2" z3="2.385624762340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106128978626e1" y3="6.957564246851e-1" z3="2.142709101067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106143084650e1" y3="2.135851308659e0" z3="2.867874566667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226909772423e1" y3="2.859250144147e0" z3="2.750756842139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472388291464e1" y3="1.150413426329e-2" z3="1.294815817582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351718775203e1" y3="6.875497275620e-1" z3="1.357117056329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348332841742e1" y3="2.135248379038e0" z3="-7.875059073820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475586640883e1" y3="2.892019557576e0" z3="-8.711467363708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724807503324e1" y3="-1.749660787176e-2" z3="-2.468338416129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595177383931e1" y3="7.452366429055e-1" z3="-2.861521677396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599924707330e1" y3="2.162059335454e0" z3="2.641989204341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719330471508e1" y3="2.831292534102e0" z3="1.359986531961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969363721551e1" y3="1.791902650833e-2" z3="8.818737989706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846534059015e1" y3="7.360422124706e-1" z3="1.503751644646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842280786125e1" y3="2.109169128174e0" z3="6.259651188126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964554384957e1" y3="2.862342058150e0" z3="-1.488656986657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.386576291772e-2" y3="4.254955816252e0" z3="2.591974666825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234469412905e0" y3="4.965176423703e0" z3="2.641584769378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227835064340e0" y3="6.393977175279e0" z3="3.132508966546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.982639973710e-4" y3="7.098782515021e0" z3="3.483685929473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493308286124e0" y3="4.282208894053e0" z3="3.592984133391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253734434593e0" y3="4.989487175067e0" z3="3.721971202461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242316410833e0" y3="6.386479824496e0" z3="3.938824229241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478550388805e0" y3="7.116764158756e0" z3="3.264833408439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933917999779e0" y3="4.294173246089e0" z3="2.476825851892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717781805471e0" y3="4.989279821047e0" z3="3.842753882327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.733087368374e0" y3="6.410503411293e0" z3="3.137891268385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932469276539e0" y3="7.080456012415e0" z3="8.436226583719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380442921725e0" y3="4.244138453579e0" z3="2.733263447039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148345117023e0" y3="4.972556429943e0" z3="2.678146238626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168196889686e0" y3="6.392631895066e0" z3="1.714133990953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391826440960e0" y3="7.061956235202e0" z3="6.584536788523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844530893838e0" y3="4.258820899160e0" z3="4.201405087406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612468601864e0" y3="4.961716855365e0" z3="3.597976025820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612042618768e0" y3="6.366151311772e0" z3="2.393085929477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847577734803e0" y3="7.056411745214e0" z3="1.718652291379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228909562681e1" y3="4.255305120989e0" z3="3.713698064429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107080944969e1" y3="4.970574402706e0" z3="4.508480079050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105166399033e1" y3="6.388558064025e0" z3="3.511094103297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229483595020e1" y3="7.114431977161e0" z3="3.196672785748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474765255352e1" y3="4.304899162084e0" z3="2.492099434561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353266907281e1" y3="4.985504497433e0" z3="3.604152853076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352853454223e1" y3="6.395334378328e0" z3="4.105719462130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475866690419e1" y3="7.100696364737e0" z3="3.526977012253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721571248418e1" y3="4.267301481556e0" z3="1.836381680934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597812808512e1" y3="4.987493042072e0" z3="2.554736996119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596487223529e1" y3="6.389500007365e0" z3="2.774636732071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716536945900e1" y3="7.120280177845e0" z3="-8.285826242530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967175114913e1" y3="4.276516933391e0" z3="1.777792333510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842948820713e1" y3="4.943520290139e0" z3="1.702810657736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846265759079e1" y3="6.372167392067e0" z3="-1.030708447932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968562696968e1" y3="7.106501439474e0" z3="1.640274327463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.593253397243e-2" y3="8.492315903305e0" z3="2.116769675821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228492427426e0" y3="9.215611661912e0" z3="1.988376938557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229124684117e0" y3="1.064875731318e1" z3="1.945836705390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.309357852950e-2" y3="1.137088861157e1" z3="1.041395870687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459477461573e0" y3="8.482930812258e0" z3="1.656206821505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218130612377e0" y3="9.181100432294e0" z3="-7.047261598957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246787238012e0" y3="1.066405482678e1" z3="-1.490776231756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505192164161e0" y3="1.136370505846e1" z3="1.500388151186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910985291376e0" y3="8.480948696467e0" z3="-3.284098358621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650999066403e0" y3="9.233143202351e0" z3="-1.970217718965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704134403466e0" y3="1.066478358802e1" z3="1.113756256685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929520815844e0" y3="1.134607308900e1" z3="2.719933658549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.421089545766e0" y3="8.494790926381e0" z3="-2.177448049896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165368670554e0" y3="9.262205210022e0" z3="-3.283453501376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166216257968e0" y3="1.065998320989e1" z3="1.237762323698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376175939513e0" y3="1.132910165079e1" z3="2.850360070321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839129514702e0" y3="8.474954253048e0" z3="-1.839547532247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630478642590e0" y3="9.237417577186e0" z3="6.558885148506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623920275301e0" y3="1.060795170741e1" z3="1.957492985304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865927679308e0" y3="1.133028217878e1" z3="2.287324896922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231814589882e1" y3="8.466136182739e0" z3="4.818523644812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111476120332e1" y3="9.224555672928e0" z3="-2.670026422201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108827944362e1" y3="1.066321524772e1" z3="4.682636650738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228914259995e1" y3="1.136239928807e1" z3="1.517861364061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478771859839e1" y3="8.500796056674e0" z3="1.182699171630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355539179827e1" y3="9.147098336762e0" z3="-2.136717771797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353207814521e1" y3="1.070249401394e1" z3="-2.068131602130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477370133862e1" y3="1.138068160910e1" z3="6.612801310620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720838734306e1" y3="8.552825514742e0" z3="1.462687971314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598010650696e1" y3="9.237080607876e0" z3="1.119314359848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598309334472e1" y3="1.066378525262e1" z3="6.882666210622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722372664366e1" y3="1.132942784201e1" z3="1.483435669256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966178013279e1" y3="8.508745950177e0" z3="1.903668292697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842453388998e1" y3="9.223541181285e0" z3="2.053377266665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843170153083e1" y3="1.064449030587e1" z3="2.556531313711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967212119876e1" y3="1.135605547932e1" z3="2.658854332838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.316129369026e-4" y3="1.274832940217e1" z3="9.236387503647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202886334273e0" y3="1.348555886398e1" z3="1.919805148124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219175562160e0" y3="1.488704804196e1" z3="5.074051363818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.978527928682e-3" y3="1.560343994273e1" z3="-3.531482529002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499932631262e0" y3="1.275494749504e1" z3="2.448332777814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269539276644e0" y3="1.342661595782e1" z3="-1.536827153569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287835653411e0" y3="1.489064880081e1" z3="-3.301930215544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495905852239e0" y3="1.561454497913e1" z3="5.673413257778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924337280451e0" y3="1.275929252050e1" z3="4.263774907233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.698937817244e0" y3="1.346881472283e1" z3="3.524415536669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689234589788e0" y3="1.490151501620e1" z3="2.622372065847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920687565304e0" y3="1.560229426864e1" z3="2.682076629038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387088599484e0" y3="1.275475032444e1" z3="4.123841023465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161052706245e0" y3="1.346731917823e1" z3="4.342934886622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161353249579e0" y3="1.488139688173e1" z3="3.178733188687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382831310614e0" y3="1.555591172607e1" z3="1.547174011722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855960577584e0" y3="1.274141818778e1" z3="3.094484074709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610790668822e0" y3="1.346089025986e1" z3="3.334700195618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.590655139444e0" y3="1.485719151028e1" z3="1.816425274997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.822333151492e0" y3="1.557953985001e1" z3="-1.758886140448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229822425666e1" y3="1.275584135191e1" z3="3.596576224533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107225614549e1" y3="1.343497584024e1" z3="3.001752995651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110137968329e1" y3="1.483978309204e1" z3="-6.845093454508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234208966408e1" y3="1.557563193326e1" z3="5.849394241681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473424523646e1" y3="1.277922958303e1" z3="2.187242525558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353593305795e1" y3="1.347684225875e1" z3="3.255467962390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353017534873e1" y3="1.491115543604e1" z3="2.305425181817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478147213485e1" y3="1.563409887280e1" z3="2.323105730505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725570240207e1" y3="1.276510458077e1" z3="-7.541641938187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596640838411e1" y3="1.351223853206e1" z3="-4.305344708186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600179186013e1" y3="1.493957350845e1" z3="2.309246631999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722413508653e1" y3="1.561667987630e1" z3="2.740012453714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968088812294e1" y3="1.277809842458e1" z3="2.820725993110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847770948325e1" y3="1.349784265988e1" z3="2.134694746214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846404844731e1" y3="1.489438212834e1" z3="2.492678778922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969459245065e1" y3="1.559998707946e1" z3="1.920487865244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198228193402e-3" y3="1.708102136491e1" z3="-2.060055298655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224365496791e0" y3="1.775413017173e1" z3="1.739299935207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216391993588e0" y3="1.916146919849e1" z3="2.438727588154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964439121002e-2" y3="1.985916339069e1" z3="1.893621391627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474963867256e0" y3="1.701819610339e1" z3="1.367700900060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266930050642e0" y3="1.775900728277e1" z3="5.883648349439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260617439903e0" y3="1.913765558429e1" z3="1.860385000224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498061480988e0" y3="1.985276810472e1" z3="2.375703824302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903661164656e0" y3="1.699821978090e1" z3="1.737369276623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703303861782e0" y3="1.772075415950e1" z3="2.428508605669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713279375231e0" y3="1.914528159759e1" z3="2.435850601452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939899247121e0" y3="1.986405518862e1" z3="1.840133212054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401057481728e0" y3="1.697763547369e1" z3="-2.068703247171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118206985480e0" y3="1.772802449293e1" z3="-1.515823196869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155613639246e0" y3="1.916274101401e1" z3="8.567168178403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375768871885e0" y3="1.983970099966e1" z3="7.505905584162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848570627485e0" y3="1.703708367162e1" z3="-4.259283641124e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637020705425e0" y3="1.773281090485e1" z3="5.628286718183e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625428195887e0" y3="1.912806640135e1" z3="5.779615014801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855440427381e0" y3="1.982969118380e1" z3="1.314406268519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230275569129e1" y3="1.699104631159e1" z3="-2.819859002750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106045910297e1" y3="1.772400790455e1" z3="-2.660583164074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108212277934e1" y3="1.912386898278e1" z3="1.012611866134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231426925870e1" y3="1.984913276508e1" z3="1.435365859393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479844914608e1" y3="1.702887522149e1" z3="1.397200166730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358416112597e1" y3="1.774819916647e1" z3="-2.212852675688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354560886185e1" y3="1.918022934234e1" z3="4.160943109527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475795186205e1" y3="1.987382022550e1" z3="4.959440775935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723107415588e1" y3="1.703295255976e1" z3="3.121002101434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600661600498e1" y3="1.773880493522e1" z3="2.167037245026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600763781642e1" y3="1.915825925563e1" z3="8.498540116013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721932665034e1" y3="1.983253248644e1" z3="6.408447291070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969238337714e1" y3="1.703548927169e1" z3="2.389553826200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846056742607e1" y3="1.774224966411e1" z3="3.178752231547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844880573198e1" y3="1.915193162807e1" z3="2.317649808883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967559844609e1" y3="1.987325019518e1" z3="2.110672829212e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.122207366737e-1" y3="1.643484194524e1" z3="-1.525019918255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.706070865567e0" y3="1.731443217660e1" z3="-1.435329770045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300080068824e1" y3="1.736052621532e1" z3="-1.506149571184e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.414108092640e0" y3="1.402442250845e1" z3="-1.483566842403e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046595845294e1" y3="1.510041897015e1" z3="-1.384770227081e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659657392057e1" y3="1.315738037338e1" z3="-1.314937831661e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.249899185125e0" y3="9.886918502697e0" z3="-1.377281727741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.897772909181e0" y3="8.937411478534e0" z3="-1.534652802506e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351778655257e1" y3="9.936342611261e0" z3="-1.423772479217e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.147873403227e0" y3="8.807006743422e0" z3="-1.513648109178e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044491624565e1" y3="8.799951527179e0" z3="-1.484580385312e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.777767234205e1" y3="6.717102771562e0" z3="-1.341216974237e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.855720871232e0" y3="2.574368496263e0" z3="-1.451032337916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.505697283301e0" y3="2.588076714978e0" z3="-1.411223501962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405924030863e1" y3="2.556809754118e0" z3="-1.351903651962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300061953045e0" y3="1.470093167859e0" z3="-1.393033363071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.683134278280e0" y3="1.501381076157e0" z3="-1.379294869169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661511006277e1" y3="3.444373295437e-1" z3="-1.510331209043e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0095,-.0229,.0597;-1.1911,.6892,-.0058;-1.1675,2.1321,-.2592;.0303,2.8892,.0665;2.5094,-.0114,.1202;1.2674,.6811,-.1779;1.275,2.1858,-.11;2.5088,2.869,.2142;4.9415,.01,.1222;3.7011,.717,.0984;3.6806,2.1395,.1085;4.9005,2.8845,-.1108;7.3664,-.0236,.0233;6.1704,.6827,-.0022;6.1945,2.1321,-.2248;7.3917,2.8713,.1199;9.8748,-.0214,.1154;8.6316,.6772,-.178;8.6371,2.1769,-.0727;9.8622,2.8526,.3033;12.2997,-.0113,.2386;11.0613,.6958,.2143;11.0614,2.1359,.2868;12.2691,2.8593,.2751;14.7239,.0115,.0129;13.5172,.6875,.1357;13.4833,2.1352,-.0788;14.7559,2.892,-.0871;17.2481,-.0175,-.2468;15.9518,.7452,-.2862;15.9992,2.1621,.0264;17.1933,2.8313,.136;19.6936,.0179,.0882;18.4653,.736,.015;18.4228,2.1092,.0626;19.6455,2.8623,-.1489;.0139,4.255,.2592;-1.2345,4.9652,.2642;-1.2278,6.394,.3133;.0002,7.0988,.3484;2.4933,4.2822,.3593;1.2537,4.9895,.3722;1.2423,6.3865,.3939;2.4786,7.1168,.3265;4.9339,4.2942,.2477;3.7178,4.9893,.3843;3.7331,6.4105,.3138;4.9325,7.0805,.0844;7.3804,4.2441,.2733;6.1483,4.9726,.2678;6.1682,6.3926,.1714;7.3918,7.062,.0658;9.8445,4.2588,.4201;8.6125,4.9617,.3598;8.612,6.3662,.2393;9.8476,7.0564,.1719;12.2891,4.2553,.3714;11.0708,4.9706,.4508;11.0517,6.3886,.3511;12.2948,7.1144,.3197;14.7477,4.3049,.2492;13.5327,4.9855,.3604;13.5285,6.3953,.4106;14.7587,7.1007,.3527;17.2157,4.2673,.1836;15.9781,4.9875,.2555;15.9649,6.3895,.2775;17.1654,7.1203,-.0829;19.6718,4.2765,.1778;18.4295,4.9435,.1703;18.4627,6.3722,-.1031;19.6856,7.1065,.164;-.0259,8.4923,.2117;-1.2285,9.2156,.1988;-1.2291,10.6488,.1946;-.0131,11.3709,.1041;2.4595,8.4829,.1656;1.2181,9.1811,-.0705;1.2468,10.6641,-.1491;2.5052,11.3637,.15;4.911,8.4809,-.3284;3.651,9.2331,-.197;3.7041,10.6648,.1114;4.9295,11.3461,.272;7.4211,8.4948,-.2177;6.1654,9.2622,-.3283;6.1662,10.66,.1238;7.3762,11.3291,.285;9.8391,8.475,-.184;8.6305,9.2374,.0656;8.6239,10.608,.1957;9.8659,11.3303,.2287;12.3181,8.4661,.0482;11.1148,9.2246,-.267;11.0883,10.6632,.0468;12.2891,11.3624,.1518;14.7877,8.5008,.1183;13.5554,9.1471,-.2137;13.5321,10.7025,-.2068;14.7737,11.3807,.0661;17.2084,8.5528,.1463;15.9801,9.2371,.1119;15.9831,10.6638,.0688;17.2237,11.3294,.1483;19.6618,8.5087,.1904;18.4245,9.2235,.2053;18.4317,10.6445,.2557;19.6721,11.3561,.2659;.0004,12.7483,.0924;-1.2029,13.4856,.192;-1.2192,14.887,.0507;-.009,15.6034,-.3531;2.4999,12.7549,.2448;1.2695,13.4266,-.1537;1.2878,14.8906,-.3302;2.4959,15.6145,.0567;4.9243,12.7593,.4264;3.6989,13.4688,.3524;3.6892,14.9015,.2622;4.9207,15.6023,.2682;7.3871,12.7548,.4124;6.1611,13.4673,.4343;6.1614,14.8814,.3179;7.3828,15.5559,.1547;9.856,12.7414,.3094;8.6108,13.4609,.3335;8.5907,14.8572,.1816;9.8223,15.5795,-.1759;12.2982,12.7558,.3597;11.0723,13.435,.3002;11.1014,14.8398,-.0685;12.3421,15.5756,.0585;14.7342,12.7792,.2187;13.5359,13.4768,.3255;13.5302,14.9112,.2305;14.7815,15.6341,.2323;17.2557,12.7651,-.0754;15.9664,13.5122,-.0431;16.0018,14.9396,.2309;17.2241,15.6167,.274;19.6809,12.7781,.2821;18.4777,13.4978,.2135;18.464,14.8944,.2493;19.6946,15.6,.192;.0062,17.081,-.206;-1.2244,17.7541,.1739;-1.2164,19.1615,.2439;.0196,19.8592,.1894;2.475,17.0182,.1368;1.2669,17.759,.0588;1.2606,19.1377,.186;2.4981,19.8528,.2376;4.9037,16.9982,.1737;3.7033,17.7208,.2429;3.7133,19.1453,.2436;4.9399,19.8641,.184;7.4011,16.9776,-.2069;6.1182,17.728,-.1516;6.1556,19.1627,.0857;7.3758,19.8397,.0751;9.8486,17.0371,-.0043;8.637,17.7328,.0056;8.6254,19.1281,.0578;9.8554,19.8297,.1314;12.3028,16.991,-.282;11.0605,17.724,-.0266;11.0821,19.1239,.1013;12.3143,19.8491,.1435;14.7984,17.0289,.1397;13.5842,17.7482,-.2213;13.5456,19.1802,.0416;14.758,19.8738,.0496;17.2311,17.033,.3121;16.0066,17.7388,.2167;16.0076,19.1583,.085;17.2193,19.8325,.0641;19.6924,17.0355,.239;18.4606,17.7422,.3179;18.4488,19.1519,.2318;19.6756,19.8733,.2111;-.1122,16.4348,-1.525;6.7061,17.3144,-1.4353;13.0008,17.3605,-1.5061;1.4141,14.0244,-1.4836;10.466,15.1004,-1.3848;16.5966,13.1574,-1.3149;1.2499,9.8869,-1.3773;6.8978,8.9374,-1.5347;13.5178,9.9363,-1.4238;4.1479,8.807,-1.5136;10.4449,8.8,-1.4846;17.7777,6.7171,-1.3412;-1.8557,2.5744,-1.451;5.5057,2.5881,-1.4112;14.0592,2.5568,-1.3519;1.3001,1.4701,-1.393;8.6831,1.5014,-1.3793;16.6151,.3444,-1.5103;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35864.2051614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.5786300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9093272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36158.4540007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35820.4198270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.7987801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.7346637</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.6312850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8610467</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.9913435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.5764076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8792282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.0354756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.3612766</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9313353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.3821635</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.8159340</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9950687</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.5263236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5734515</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0423720</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8946015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.4150151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0399890</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6922778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2694061</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297103</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5393256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0591000</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288654</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4674559</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7680333</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4406099</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5528745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0266215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3965638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4153785</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0266868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3764379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3776908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0271991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3718436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3756641</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273628</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3749961</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3735497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272309</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.375198</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.690301807502e-2 -4.349389496754e-2 3.402967449139e-2 -5.083668649912e-2 -3.904202162136e-2 -1.867320846151e-2 -1.704795009945e-2 -6.943784238153e-2 -7.471129256971e-3 3.496197675109e-3 1.229284144967e-1 4.670311091101e-2 -2.570481194842e-2 -2.876359414421e-2 3.825870816678e-2 -3.006539986392e-2 2.030747988152e-2 -1.004590798754e-3 5.500216507579e-3 -6.502080433332e-4 1.887784237280e-2 4.832347167152e-3 4.928429174595e-2 -2.931057436711e-3 -3.219782513909e-2 -2.752323714348e-2 -1.889012736805e-2 1.043888883420e-1 -4.194973284668e-2 -4.674455076228e-2 -1.393947214695e-3 3.734292473286e-2 -2.469158408662e-2 1.749940201918e-2 1.244232357393e-2 8.765504047440e-3 -3.274481758640e-4 3.170830705047e-2 1.384059525253e-2 1.009434780678e-1 2.661010063488e-2 9.678691927527e-4 6.041772825920e-2 2.907113276923e-2 -5.964068512415e-2 -4.764253393383e-2 -5.569509392163e-2 -9.901293386930e-2 2.584461240277e-2 7.888838194491e-3 
4.981385996428e-2 -6.561529750448e-2 1.452677932128e-1 -1.778725456388e-1 1.246198082450e-1 5.727193683109e-2 1.538999154649e-1 3.055004181213e-2 4.904142958570e-2 -2.568239787606e-3 4.360152926381e-2 2.205052919739e-2 -4.728581070654e-2 -2.415311786546e-2 -8.961660652776e-3 -4.855647782707e-3 -6.206027427831e-2 1.109342963557e-1 -1.491679902859e-2 4.471358401199e-3 2.930417157995e-2 4.765674274286e-2 -6.394408580772e-2 3.367783903454e-2 4.180612316698e-3 4.472129233868e-2 -3.112174205851e-3 -1.706666518487e-2 -3.660876843069e-2 -1.253888188551e-3 9.629010811399e-3 5.597768203506e-2 8.584676958215e-3 -6.211369756332e-3 -3.184352289498e-2 1.368408027345e-1 -4.544382780835e-2 -2.781677148181e-2 -4.436075543961e-2 -1.865200980050e-2 -1.668946936373e-2 3.314993511307e-2 -3.118150476335e-2 -3.105840434537e-2 -2.124664007240e-3 -5.794034000410e-2 8.354485497340e-2 -4.430713535977e-2 -1.837655158901e-2 2.258545957300e-2 -3.522091395112e-2 -3.722107411690e-2 3.184316604719e-2 -5.168380891660e-3 -6.832655457992e-2 
-3.708842451505e-2 4.646509489250e-2 -1.948386046778e-2 4.383478500330e-2 -7.372869569795e-2 1.466189248973e-2 7.335723788657e-2 3.619222383793e-2 -8.545528099183e-3 -1.589669299367e-2 -3.865415206697e-2 1.078117462161e-1 -5.450914443488e-2 -1.873826430326e-2 5.164050179019e-2 5.668568049425e-3 9.346305552859e-3 2.185150068373e-2 -2.746518322039e-2 -5.429082758515e-2 1.657457568381e-2 2.201739120840e-2 -9.364462097795e-2 -1.740440525377e-2 -3.378383390712e-2 3.455104317019e-2 6.028190737194e-2 -1.122659714136e-2 -3.098111793517e-2 8.252120182554e-3 -7.261008143803e-2 -7.965565045043e-3 -7.496663108633e-4 -2.060115435902e-3 -1.513487757232e-2 -3.437972118856e-2 -5.446654303778e-2 -1.594317654798e-2 -3.170736306759e-3 9.581976437816e-2 2.285640368625e-2 -3.359859082069e-3 2.102671909221e-2 -6.725771016323e-2 -4.640692435229e-3 -9.121821074289e-3 -3.422226078960e-3 4.901222770422e-2 -6.286710294281e-2 3.206634400512e-2 -2.591249396550e-2 -2.780079403244e-2 -8.131220468341e-2 9.182788121476e-3 8.645497292844e-2 
-5.862597601272e-2 7.465160267486e-2 -4.461362366584e-2 -1.561807287701e-2 -5.262692793088e-2 1.383190798736e-3 5.880966543011e-2 2.763899193943e-2 -3.102267076017e-2 5.904937561735e-2 1.011160435594e-1 -7.742864008122e-2 -4.241253916713e-2 6.285283009771e-2 8.787062258739e-2 -1.579558904120e-2 5.629691361767e-2 6.759971320961e-2 3.757344548545e-2 -1.049274624729e-2 1.201062770307e-1 -4.649552095156e-2 1.766670277767e-2 -7.527307410195e-2 3.971633821677e-2 4.146169072769e-2 4.289189300607e-4 4.060165611409e-2 2.137664417139e-2 -3.977654283750e-2 -3.652635467571e-2 8.884193667320e-3 -3.507039901957e-3 3.069359336569e-2 8.420793306535e-3 2.974505589396e-2 3.496228438282e-2 -2.503804241967e-2 3.941117310580e-2 -5.203499613051e-2 -7.355919460244e-2 1.335449815778e-2 -2.000374198194e-2 2.823327530537e-3 -1.134026559480e-1 1.979186133944e-3 -2.174378710127e-2 2.161497470878e-2 -2.142210192497e-3 1.900028538070e-2 -3.917083695223e-2 -4.407218945045e-2 7.455626315806e-4 6.501362893208e-2 -1.929417834492e-2 
4.475339015258e-2 -4.420469525895e-2 5.227173412987e-2 -2.011994524035e-2 6.323951428021e-2 -9.776320344927e-3 7.060175449026e-2 8.748314577897e-3 2.005388583459e-2 4.471912989798e-2 6.947362188821e-2 -8.579813283821e-2 -3.810629368990e-2 -5.838663853325e-2 3.562084042559e-2 -1.738410106564e-2 3.711092548981e-2 4.009459343288e-2 4.673172089037e-2 -1.433424421874e-1 -2.511893326363e-2 -5.159614889538e-2 -1.132734033339e-2 -1.077244321918e-1 2.111717973417e-2 -1.959345516941e-3 8.084979568666e-2 7.069121586338e-2 4.923194032833e-2 -6.021030800110e-2 -1.206002081996e-2 -2.516648874764e-2 -3.181257275665e-2 -3.240318792818e-2 -7.802730339233e-3 -2.465721786726e-2 -2.773698280071e-2 -1.079482960704e-2 1.413021819582e-2 -6.639642752185e-3 5.550771214973e-2 1.170443874347e-3 1.573057506649e-2 -9.877813728459e-2 -3.551195457234e-2 -5.159662067932e-2 5.337832261219e-3 2.806070248907e-2 -5.837696785107e-2 -2.858316771994e-2 6.197854251078e-2 5.059596673580e-2 8.434507790743e-3 3.335561038483e-2 -8.762346364070e-3 
7.022551957812e-3 -7.580351655881e-2 -7.531814294868e-3 -1.269325137663e-1 -1.948836992936e-2 2.171990943992e-2 -2.347962485049e-2 4.571327451731e-2 -6.060826694615e-2 2.794305859862e-2 -4.683189273868e-3 -1.163229689105e-2 1.964670521494e-2 -1.038352418450e-1 2.016013362538e-2 -7.056418259768e-2 -8.954529952391e-2 -7.322520545012e-2 2.782275860444e-2 -2.552708765675e-2 5.288583570184e-2 -6.891538454114e-2 1.478061583892e-2 2.358415630783e-2 6.447186497602e-2 -2.983284619303e-2 2.217895610668e-2 -4.329361982617e-3 5.706388359000e-2 3.196648368073e-2 1.194360001142e-2 -1.858407007615e-2 -2.529888026219e-4 1.402955803181e-2 -6.681392830471e-2 -1.317998345121e-2 7.906577081052e-2 -1.424253431014e-2 8.473330642142e-3 4.847311933716e-2 7.801284218157e-2 -1.215644633258e-3 -3.039681744033e-2 -2.937383660792e-2 5.965540649418e-2 3.937936595624e-2 -4.551970626320e-2 1.073104892435e-3 -7.435390051234e-2 4.992993764506e-2 -4.677336372152e-3 5.267908011664e-2 -6.792543261734e-2 -1.137245734908e-2 -5.201458087595e-2 
8.609560384241e-3 -1.419146184481e-2 2.187278521894e-2 6.074729015797e-2 -2.940200047033e-2 5.352318060014e-2 3.981687788189e-3 1.144536762314e-3 -2.697346815892e-2 -5.623901859027e-2 1.038260670483e-1 7.286478939107e-2 -3.026045911327e-2 -2.422709950640e-2 4.325679901171e-3 1.471387284714e-1 2.612998200500e-2 -4.365891414672e-2 -3.759829233028e-2 9.149030145314e-2 2.864048615813e-2 -1.110721556724e-2 4.299827094172e-2 3.678657897839e-2 3.329949008656e-2 -2.185845570082e-2 -9.529891385433e-3 1.607579876935e-2 -6.263627578297e-2 -4.577685242748e-3 2.620006276445e-2 -1.897145328951e-2 2.663147330947e-2 -4.541145531106e-2 4.555692455752e-2 -3.611795886644e-2 -5.803842721223e-2 -5.976723258575e-3 -2.878223592064e-2 4.334728214298e-2 -1.895181434063e-2 -2.575871537363e-2 2.084861084234e-2 9.560267783133e-3 6.121803583869e-3 -2.428724641708e-2 3.854899960798e-2 4.215674852630e-2 -2.097528084609e-3 -1.295663737513e-2 -6.325783987795e-2 -1.331166794460e-2 2.077271551975e-3 1.884055510844e-2 7.998120574563e-2 
-3.166374053624e-2 -1.646190723583e-1 -4.036624138250e-2 -7.404266101847e-3 1.246728394561e-1 6.644403745023e-3 -9.873011693206e-2 -1.798508799938e-3 -6.786620250031e-2 4.041919116582e-2 4.961321698080e-2 2.135053063555e-2 1.663007168726e-2 2.016321658118e-2 2.317603768530e-2 -1.578634584906e-3 -5.894766643646e-3 3.972061271607e-2 -4.572069465562e-2 -4.025704280653e-2 4.742725221623e-2 -2.035675351404e-2 3.106726176119e-2 -1.048652982600e-1 -4.926132036478e-3 -5.437295812939e-2 1.797950596219e-2 -2.216105041580e-4 -6.026552664183e-2 -2.525980288002e-3 2.317507528696e-3 -3.740006536850e-2 4.327270407021e-2 -2.121304715325e-2 -1.907200798745e-2 5.369850646804e-2 8.413247768512e-2 -1.058645208044e-2 6.396732218816e-2 3.873278298799e-3 2.393769254341e-2 3.340850676198e-2 -3.759460933481e-2 2.675999693071e-2 -4.836914695433e-2 5.638505870596e-3 7.561189322193e-2 1.983722295323e-2 -1.231825293682e-2 -4.835570448783e-2 2.765125130915e-2 1.492514656261e-3 -1.427358542490e-2 -5.884765085767e-2 4.976821733530e-3 
-1.726552269866e-1 -4.852601304327e-2 7.676461938000e-2 1.115743232341e-1 4.799647899753e-2 1.230727154104e-2 -2.034698301361e-2 2.758419126109e-2 -2.067820335083e-2 3.663445895359e-2 3.384319519568e-2 4.041145193382e-2 7.171261434566e-2 -5.574422750286e-2 5.061235489809e-3 1.190178753547e-2 6.238433248452e-2 4.004213105190e-4 4.699721400012e-2 -1.906472688130e-3 -1.985327523945e-2 -1.692340831263e-2 1.162933980531e-1 6.172621414683e-2 6.934773298818e-2 -2.707669944372e-2 -2.390742532006e-2 -4.853201708571e-2 2.713956695120e-2 1.214368820639e-2 3.454644527865e-2 -4.237255331406e-2 1.186629567020e-3 6.534781759754e-2 -2.921263474461e-2 6.165090694325e-2 2.220417005690e-2 -5.059901359209e-2 1.249843457743e-2 -3.434441723382e-2 2.276976903007e-2 2.797984335823e-2 -8.343041234504e-3 5.198915206598e-2 -2.722671566914e-3 4.388016137769e-2 -1.846542783523e-2 -7.391065905935e-2 5.362197208478e-2 -5.005768162157e-2 3.170179920589e-2 2.459763578708e-2 -1.368692692743e-2 2.912152169913e-2 2.673388796323e-2 
3.360745165378e-2 1.146699676210e-2 -5.909921003517e-2 1.671891078670e-3 3.060021944090e-2 2.067285459552e-2 -7.575953553467e-2 4.813843491232e-3 -6.340301590361e-2 1.272881589399e-2 6.199646981449e-3 -9.910805135094e-3 -1.255109307585e-1 -6.710383209519e-2 1.123614365500e-2 -1.655196920671e-2 -8.179253366094e-3 -3.074073365298e-3 4.883865098017e-4 5.760226234563e-2 -5.257356637135e-2 -3.909336039786e-2 6.397737397207e-3 1.467355633426e-2 -1.524966719654e-2 -1.570584667993e-2 3.346594459212e-2 -3.348242738529e-2 2.000371411727e-2 3.225196198454e-2 -4.151140961838e-3 5.856135575097e-2 -1.330562727570e-2 -6.283780091441e-2 2.503359481993e-3 -1.296052011141e-2 -5.720019387030e-2 3.299688365334e-2 -1.487068626790e-2 5.310694859566e-2 -6.062560414861e-3 -3.126305184560e-2 -5.008994632836e-2 -2.919802900347e-2 6.874051299912e-2 2.440719664327e-2 3.873940289120e-2 -6.501658619789e-2 1.806952769694e-2 1.620722950443e-2 -5.253736976249e-3 7.902884628397e-2 -1.044522274575e-1 -3.851610097373e-2 2.931748361271e-3 
2.280017489103e-2 -2.189183195889e-2 -1.834033206189e-2 1.410125340521e-2 -3.437514421955e-2 3.721804644364e-2 -2.332161644929e-1 -5.719558785162e-2 -8.301929865771e-2 -7.421442439129e-2 -1.646834497420e-2 1.257149486536e-1 1.682506119194e-2 -5.240346695170e-2 2.738497916294e-2 5.105871766772e-3 -1.335657993337e-2 -1.793247433459e-3 8.917909446808e-3 1.465419016327e-2 1.795710538846e-2 -5.626275106731e-2 -8.964713696327e-2 6.398396135529e-2 -7.903295583200e-2 -9.303302139904e-3 3.831577145516e-2 -2.579272256498e-2 8.976161807067e-2 -1.789476809804e-3 -3.238148947258e-3 6.662409621929e-3 -1.976128379962e-3 -8.594928062227e-2 -3.791476614194e-2 2.911413440065e-2 -2.260848859977e-2 8.791996469846e-5 8.546878860743e-2 -3.409308086823e-2 1.485518833240e-3 -2.591548744328e-2 -7.723223949641e-2 3.094451930614e-2 -9.750179182235e-2 1.808766780481e-2 -1.224358779833e-2 -7.454745009010e-2 6.394984742349e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.683619326152e-2 -5.937529262569e-2 -1.033196011495e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.332161644929e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.888668267014e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.332161644929e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017969218283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934085893999e-1 5.097103223476e-1 4.601796961268e-1 7.591947026014e-1 4.543908953089e-1 5.062552469991e-1 1.810387055074e-1 4.897581706200e-1 4.930934330008e-2 3.334383371719e-2 4.774582122663e-3 3.065946001284e-2 4.594567021955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019184161776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981779418006e-1 5.064555478953e-1 4.650150658629e-1 7.599797973353e-1 4.560356056909e-1 4.770518016104e-1 1.832463297780e-1 5.110190798754e-1 4.599548164645e-2 2.674804391483e-2 5.154606606797e-3 3.526416961760e-2 4.904069014153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990350369287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855139454028e-1 5.880398033528e-1 3.900896089664e-1 5.878126295189e-1 3.909790963408e-1 5.418271281404e-1 3.017016706585e-1 5.142871859794e-1 5.088929227585e-2 6.329339564923e-2 5.941660106434e-2 5.992200225479e-2 5.657800968242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033969901962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129737669069e-1 4.999312800062e-1 4.610894884328e-1 7.650438415828e-1 4.851047267782e-1 5.039760398582e-1 1.843163016344e-1 4.619864286589e-1 4.895923619906e-2 3.023692236325e-2 9.540819675949e-3 2.554497904449e-2 4.526607082121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013936824915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933332741939e-1 5.100239849622e-1 4.505463187701e-1 7.609614536043e-1 4.609063653768e-1 5.077686632666e-1 1.833388450254e-1 4.861653094674e-1 4.792737084836e-2 3.218826605005e-2 5.280185855608e-3 2.872922103716e-2 4.676756645750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992737300369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960763065101e-1 5.835436433656e-1 3.953792145174e-1 5.927374940106e-1 3.954730651817e-1 4.968974621361e-1 2.915723190368e-1 5.563198552841e-1 5.657370445469e-2 5.715629492965e-2 5.962878040773e-2 6.190298558274e-2 4.947617495134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980410852754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940136283877e-1 5.859864670364e-1 3.950751119040e-1 5.808553696613e-1 3.853526620531e-1 5.063118168765e-1 2.869374528069e-1 5.641167714962e-1 5.316788652927e-2 5.061173317538e-2 6.473220454482e-2 6.379789771806e-2 4.945185056404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019061900573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885302450178e-1 5.116936835202e-1 4.562639520094e-1 7.644975086513e-1 4.632934556670e-1 4.996545799635e-1 1.862112477905e-1 4.849976798171e-1 4.765600420462e-2 3.281791864943e-2 5.982743174015e-3 3.011359885605e-2 4.734928325188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989822109009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761455791181e-1 5.197761305371e-1 4.509660632117e-1 7.543238347219e-1 4.342072776394e-1 5.023106246288e-1 1.777759569832e-1 5.111456767917e-1 4.764390354395e-2 3.192895498778e-2 2.652243801073e-3 3.402043853996e-2 4.692542450431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996860762601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740490357796e-1 5.213188629374e-1 4.406332335555e-1 7.501066695605e-1 4.507594361180e-1 5.067488647722e-1 1.812925795009e-1 5.040926901490e-1 4.665521722163e-2 3.522876113910e-2 3.123803387366e-3 3.434163443989e-2 4.850997403952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007631188040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913631939405e-1 5.121017932175e-1 4.298984742719e-1 7.454682873891e-1 4.734058601842e-1 5.158694691571e-1 1.883498143335e-1 4.854244715605e-1 4.644443143524e-2 3.499495201924e-2 6.334140380995e-3 2.877769998774e-2 4.919860016213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974244311199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915526307147e-1 5.856160072592e-1 3.969466495020e-1 5.729361200295e-1 3.835707588689e-1 5.458648368083e-1 2.939341904346e-1 5.255904649968e-1 4.944234320408e-2 5.830315120718e-2 6.686931968910e-2 5.217832215613e-2 5.143951632872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019962475851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962951822668e-1 5.077173508029e-1 4.598479696983e-1 7.686573194290e-1 4.521937987379e-1 5.029186913930e-1 1.779192543430e-1 4.923101907999e-1 4.870740194888e-2 3.278790088291e-2 3.775262692028e-3 2.998703731135e-2 4.684511554527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019419632286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974701667307e-1 5.070192559182e-1 4.631361946207e-1 7.568316652067e-1 4.590456047132e-1 4.794649351610e-1 1.835610871488e-1 5.105249966925e-1 4.529084760211e-2 2.716418542078e-2 4.825694804405e-3 3.592349351262e-2 4.916150475412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990437124338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890064544483e-1 5.859357433632e-1 3.854916403919e-1 5.907889012926e-1 3.952761560645e-1 5.432405437972e-1 3.007373632276e-1 5.107374259553e-1 5.085400286639e-2 6.253358868172e-2 5.940762524561e-2 5.939759173161e-2 5.703008727257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038692213087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098045807350e-1 5.017335487344e-1 4.646737932625e-1 7.721447924772e-1 4.854186196683e-1 4.992197747243e-1 1.842452256529e-1 4.612791078812e-1 4.871499607807e-2 3.022961476639e-2 9.422310133869e-3 2.564971474677e-2 4.615613422577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014079397159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939214601887e-1 5.097188120626e-1 4.548879304863e-1 7.600549373437e-1 4.614843990794e-1 5.051902650912e-1 1.816722535703e-1 4.855464024890e-1 4.765168870613e-2 3.309034404681e-2 5.128919426972e-3 2.889722386461e-2 4.683476080317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986004784030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950068813506e-1 5.848155412034e-1 3.884172156089e-1 5.987057425634e-1 3.936634797285e-1 5.009150141603e-1 2.877088273818e-1 5.555193077801e-1 5.719167248927e-2 5.770626072551e-2 5.647983525259e-2 6.009408441873e-2 4.978092136715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980226559169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908358935819e-1 5.870720426845e-1 3.991111860524e-1 5.675322888067e-1 3.882591755247e-1 5.067803425834e-1 2.941893432703e-1 5.631227403572e-1 5.201572984979e-2 4.866417401408e-2 6.874615919694e-2 6.508240626049e-2 4.881507698651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011949064355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904621982956e-1 5.113128996390e-1 4.590619571875e-1 7.561149609901e-1 4.591380802017e-1 5.008372238112e-1 1.884041419196e-1 4.851899442543e-1 4.802026396435e-2 3.104669956859e-2 6.677085629323e-3 2.915494101269e-2 4.652866788162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997911390434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766267014417e-1 5.194651280899e-1 4.493061900953e-1 7.606686084412e-1 4.430059630178e-1 5.055650276522e-1 1.744972936341e-1 5.046906117187e-1 4.811138497820e-2 3.238071617350e-2 1.875296704032e-3 3.481031362429e-2 4.690815486258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999551091190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807406849542e-1 5.171815080970e-1 4.437454198554e-1 7.571965739091e-1 4.511338813921e-1 5.008436735780e-1 1.776520004507e-1 5.056759635601e-1 4.572862024818e-2 3.347114132553e-2 2.698873389084e-3 3.475173704433e-2 4.873101338664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994584249236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766343242431e-1 5.197678819840e-1 4.361386039145e-1 7.501010056137e-1 4.500705823220e-1 5.075186120548e-1 1.795290433220e-1 5.073763739234e-1 4.573624898627e-2 3.385455915004e-2 2.562804816091e-3 3.559148507755e-2 4.970272382838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014643358585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941095044326e-1 5.091604532538e-1 4.438099665904e-1 7.611097526306e-1 4.742760223462e-1 5.103352725970e-1 1.832144963617e-1 4.780539721670e-1 4.734374717860e-2 3.253153892592e-2 6.240847720324e-3 2.736751912066e-2 4.709026526015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013314320194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974609061294e-1 5.081560641621e-1 4.486516782310e-1 7.473823939248e-1 4.675242330128e-1 5.043240771432e-1 1.880919239147e-1 4.887296268285e-1 4.735537996483e-2 3.426487518917e-2 6.028824484110e-3 2.773928728654e-2 4.760504992253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023811393422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970360877452e-1 5.068539647972e-1 4.683493893946e-1 7.713216093479e-1 4.538644233039e-1 4.760559263588e-1 1.785482538014e-1 5.097655730121e-1 4.628829592073e-2 2.627092987251e-2 4.769504882573e-3 3.551508414738e-2 4.917235083769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987140811548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897992030891e-1 5.888314804013e-1 3.856304368375e-1 5.744051802535e-1 4.091542246776e-1 5.471637002045e-1 2.940120199239e-1 5.147175683916e-1 4.887178269313e-2 6.228538789081e-2 6.412722013774e-2 5.463281291561e-2 5.350979413159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975432969141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873200320916e-1 5.907408159807e-1 3.918636029825e-1 5.835947158244e-1 3.794243384391e-1 5.481155587714e-1 2.839977951479e-1 5.301039921823e-1 5.097699411062e-2 5.716875940074e-2 5.924850432932e-2 6.033935138888e-2 5.253850849146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977304957477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925522356154e-1 5.840777287631e-1 3.851228752729e-1 5.847929195701e-1 3.981948814841e-1 5.478104353279e-1 2.921190548684e-1 5.147457107864e-1 4.971365616821e-2 5.925313295182e-2 6.349968887081e-2 5.291971785459e-2 5.250291994371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989745184063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914756425803e-1 5.839077330636e-1 3.976684777134e-1 5.807876599674e-1 3.935343463659e-1 5.371646591223e-1 3.033552180540e-1 5.147576245891e-1 5.135227511412e-2 6.257723206183e-2 6.212627036429e-2 5.735872075228e-2 5.367932431410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035434556803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.119189545833e-1 5.010793139615e-1 4.695654609697e-1 7.733617431943e-1 4.680865094489e-1 4.747170406696e-1 1.764684421607e-1 4.996220870769e-1 4.684856703243e-2 2.659014154353e-2 7.781694355622e-3 3.079915250641e-2 4.859544930043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998801907482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733587418147e-1 5.195139096465e-1 4.439430854153e-1 7.514753951951e-1 4.466986747542e-1 5.005998375429e-1 1.847767888432e-1 5.087298203879e-1 4.679221840650e-2 3.479826001879e-2 2.182872060244e-3 3.760879574363e-2 4.832350765283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995562245422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775193454194e-1 5.183628301921e-1 4.502869869699e-1 7.530589679656e-1 4.349318891860e-1 5.015049529607e-1 1.799878172766e-1 5.131155834210e-1 4.734460283028e-2 3.366188105011e-2 2.735952895359e-3 3.570538031238e-2 4.734605494220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012866843106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886816063238e-1 5.126152693993e-1 4.419559578308e-1 7.500514071587e-1 4.700155767252e-1 5.163583985062e-1 1.886276371921e-1 4.798638651906e-1 4.974059880181e-2 3.520955328870e-2 5.818340056009e-3 2.809082586739e-2 4.583780676561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010507906249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905516291250e-1 5.115075257894e-1 4.448977361717e-1 7.569588837571e-1 4.644450575361e-1 5.147996298414e-1 1.841047239901e-1 4.803426382370e-1 4.986012570317e-2 3.400229425978e-2 5.394137770431e-3 2.811354307491e-2 4.552998099311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973791228233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905260141081e-1 5.881771758306e-1 3.862892610333e-1 5.745525529449e-1 3.870405238285e-1 5.509770347360e-1 2.902698084313e-1 5.281298299118e-1 5.010176322843e-2 5.880676141707e-2 6.612408857469e-2 5.177453044659e-2 5.102188374216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997451301032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810649776537e-1 5.161389770708e-1 4.561696625915e-1 7.541200985611e-1 4.454316312569e-1 5.002069836675e-1 1.825987463700e-1 4.962735848707e-1 4.862439011306e-2 3.592101942723e-2 3.372166012343e-3 3.232337290085e-2 4.520569053586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997955606571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781823214305e-1 5.175789405014e-1 4.437810029618e-1 7.624834903309e-1 4.479970969762e-1 5.016769765652e-1 1.764317847222e-1 5.056542604702e-1 4.686735274823e-2 3.305119389657e-2 2.520847562458e-3 3.423297199563e-2 4.749736640999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998364714244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778609514921e-1 5.185395674724e-1 4.412360220145e-1 7.570939297856e-1 4.510974524223e-1 5.063265667379e-1 1.767866831504e-1 5.040271269924e-1 4.667300407795e-2 3.492678454980e-2 2.138092499851e-3 3.368880586535e-2 4.796972718351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996650453744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792563871351e-1 5.178874809077e-1 4.509893647353e-1 7.591956188644e-1 4.383966705687e-1 5.029784698500e-1 1.753243031142e-1 5.078339394476e-1 4.789688499052e-2 3.532498535723e-2 2.068156910659e-3 3.291821038645e-2 4.657998147591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001450542839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835349607430e-1 5.148468411077e-1 4.489537488539e-1 7.692532858292e-1 4.479369624492e-1 4.967463813434e-1 1.708593589586e-1 5.045113041508e-1 4.629536637059e-2 3.534866376599e-2 2.046449076505e-3 3.336921921199e-2 4.774800097845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997785022711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850103597590e-1 5.147978346937e-1 4.481765444010e-1 7.661380020381e-1 4.499617705851e-1 5.081032821549e-1 1.666048625201e-1 4.950791525825e-1 4.856635047205e-2 3.579396177451e-2 1.940444899834e-3 3.234865830533e-2 4.526379852467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000428266215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837194146086e-1 5.151918422040e-1 4.468746774485e-1 7.686160047328e-1 4.504076517113e-1 5.078726893958e-1 1.681711079420e-1 4.957131279063e-1 4.868105889317e-2 3.584024609096e-2 1.700069424382e-3 3.212848177343e-2 4.551189408418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992647629169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762126290614e-1 5.184782860954e-1 4.502643668072e-1 7.479136391643e-1 4.424712723591e-1 5.056961259711e-1 1.867278672644e-1 4.991381515169e-1 4.906209087249e-2 3.579535409043e-2 2.946847139234e-3 3.207457236229e-2 4.586642646493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013201488047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909417426191e-1 5.109041212574e-1 4.749014190133e-1 7.502140008161e-1 4.412941655333e-1 4.690118665045e-1 1.914099833812e-1 5.225639403044e-1 4.582567197651e-2 2.531009039562e-2 6.601507552660e-3 3.560367750302e-2 4.861930119015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999222562778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769302703154e-1 5.186338759510e-1 4.447188297618e-1 7.607601688478e-1 4.455620101418e-1 5.037596055216e-1 1.755889781734e-1 5.069365434282e-1 4.734817541500e-2 3.337440759852e-2 1.947885885797e-3 3.606681496548e-2 4.759499677253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993896701165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794426655021e-1 5.187610511571e-1 4.492866963805e-1 7.469621966967e-1 4.467969448599e-1 4.989368274182e-1 1.826957486331e-1 5.070415135684e-1 4.705766494667e-2 3.246284350793e-2 3.893422094813e-3 3.329138678574e-2 4.726773961402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016385270194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985682896536e-1 5.052570763035e-1 4.912805545842e-1 7.447357655089e-1 4.470562291497e-1 4.551033616802e-1 1.978205055906e-1 5.152717959087e-1 4.538131950730e-2 2.503895646159e-2 8.600385841075e-3 3.482080664185e-2 4.745022336278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994783300572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753723280590e-1 5.196243851798e-1 4.451782483503e-1 7.456259294346e-1 4.394887233735e-1 5.098567206938e-1 1.869529222290e-1 5.052206957098e-1 4.890480134184e-2 3.672343456444e-2 2.886842964352e-3 3.290749236599e-2 4.604077630555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992049397662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750584132572e-1 5.215687592859e-1 4.409805132349e-1 7.491876329716e-1 4.443462425522e-1 5.060074661344e-1 1.792917217161e-1 5.110141098737e-1 4.772342268438e-2 3.265377111069e-2 2.585884233542e-3 3.379296482807e-2 4.783849577951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998213040022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750134858715e-1 5.200501037062e-1 4.498531211476e-1 7.496738733960e-1 4.390852781488e-1 5.010325728535e-1 1.805841946743e-1 5.140757561539e-1 4.708169670908e-2 3.225588248064e-2 2.770535954831e-3 3.886751928357e-2 4.786901964252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025917959192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045213984116e-1 5.007341804232e-1 4.775628712955e-1 7.770506557085e-1 4.523670550888e-1 4.658135227498e-1 1.771896367210e-1 5.085631749116e-1 4.585112205097e-2 2.663434538847e-2 6.299114251013e-3 3.536718751424e-2 4.796369467755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998255614095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791538619169e-1 5.180830233870e-1 4.447657347504e-1 7.592347110031e-1 4.444150340083e-1 5.051457049369e-1 1.768688940482e-1 5.069059745405e-1 4.716852614936e-2 3.432489414750e-2 1.943840460696e-3 3.262879345992e-2 4.761662128638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994840579092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817828370437e-1 5.164932448612e-1 4.439187783385e-1 7.611604538400e-1 4.442052095219e-1 5.057913760536e-1 1.745164181484e-1 5.045298227964e-1 4.779577684438e-2 3.348361954708e-2 2.275061896225e-3 3.216124434829e-2 4.672673585194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003337388758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807251391484e-1 5.164923735429e-1 4.522620684831e-1 7.521364606387e-1 4.439034433147e-1 5.029744168053e-1 1.786522470729e-1 5.071688139294e-1 4.824737192709e-2 3.343311297836e-2 2.974241072116e-3 3.762538307601e-2 4.674231676926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022641807768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018293251234e-1 5.041261039308e-1 4.809588273017e-1 7.579073560227e-1 4.527625117389e-1 4.643134209459e-1 1.878234438368e-1 5.117922318847e-1 4.534337150463e-2 2.543822902353e-2 7.149564048399e-3 3.519579107064e-2 4.800163133539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997027991906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791802877838e-1 5.176207965887e-1 4.475409767903e-1 7.545900962626e-1 4.454241471203e-1 5.067694696975e-1 1.787164090260e-1 5.020729640270e-1 4.842093144831e-2 3.518919591777e-2 2.859175096947e-3 3.239816109389e-2 4.624538105341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993446513150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800873005703e-1 5.181237877476e-1 4.440038129809e-1 7.589793728385e-1 4.451759297650e-1 5.044733365553e-1 1.722249005886e-1 5.080440013284e-1 4.697744999242e-2 3.297486581344e-2 1.953314701026e-3 3.263820678334e-2 4.779023348558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993528915488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757877742369e-1 5.199944893400e-1 4.462990381572e-1 7.509534930176e-1 4.425763575222e-1 5.020381027712e-1 1.811910355159e-1 5.096680393533e-1 4.756090451900e-2 3.289788551444e-2 3.337455748271e-3 3.407194188938e-2 4.715239790264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995331838052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764794569429e-1 5.182503627483e-1 4.554459726014e-1 7.484567103423e-1 4.452864548574e-1 4.974194157955e-1 1.876356374667e-1 4.993632881367e-1 4.837990715658e-2 3.569365308064e-2 4.338083176174e-3 3.305716885308e-2 4.552572689389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010845173242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895887061142e-1 5.110281774884e-1 4.695902252131e-1 7.599719014170e-1 4.416662853512e-1 4.710632490345e-1 1.855380879944e-1 5.208928192296e-1 4.591652137131e-2 2.602792930767e-2 6.032401998969e-3 3.488576533732e-2 4.864310338469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997086514333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764435304288e-1 5.192291218685e-1 4.432827233629e-1 7.519400582190e-1 4.487196184523e-1 5.091041764406e-1 1.790720187340e-1 5.034675533027e-1 4.799550457417e-2 3.442752942816e-2 2.643063192581e-3 3.421654384923e-2 4.654507247973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997204866523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800779979982e-1 5.176635486472e-1 4.447738188926e-1 7.663401188964e-1 4.485612800029e-1 5.068501325167e-1 1.705645409989e-1 4.999502355308e-1 4.833939782565e-2 3.388778369951e-2 1.866756718337e-3 3.192349953349e-2 4.640575526214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001269626483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768326724832e-1 5.191685112481e-1 4.525042403781e-1 7.577755273551e-1 4.457159339042e-1 4.940013627952e-1 1.812632218525e-1 5.065837784639e-1 4.615868727207e-2 3.554957338172e-2 3.128351216807e-3 3.444550437736e-2 4.814226175457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002370604694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827725779778e-1 5.154598618567e-1 4.468054580609e-1 7.607884904988e-1 4.512565317079e-1 4.981497685182e-1 1.755294401068e-1 5.047975106904e-1 4.645825002408e-2 3.369430107194e-2 2.595760000929e-3 3.616977152649e-2 4.789288265317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994227062737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766080100462e-1 5.194208633090e-1 4.434450061503e-1 7.506717422175e-1 4.391214788743e-1 5.089246446243e-1 1.805737887484e-1 5.076504519215e-1 4.843597457805e-2 3.424732439921e-2 2.414240417938e-3 3.602585707921e-2 4.668768037124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016955488072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941546956033e-1 5.097596230612e-1 4.410278871752e-1 7.583166070571e-1 4.787914372745e-1 5.109103413967e-1 1.860851453127e-1 4.761644520494e-1 4.784134318253e-2 3.413166120785e-2 6.018423265732e-3 2.669160756733e-2 4.706226391824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983964536090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892071835074e-1 5.876615134081e-1 3.822782021078e-1 5.767499381446e-1 3.994214748140e-1 5.510818037592e-1 2.972850256389e-1 5.174247139303e-1 5.016362116607e-2 6.210029095656e-2 6.454617744990e-2 5.290635131296e-2 5.313823989387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016875627306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887264260344e-1 5.121641317151e-1 4.730416487875e-1 7.594934325041e-1 4.454139385756e-1 4.726689975125e-1 1.848197234223e-1 5.157949495326e-1 4.601586713550e-2 2.540763464182e-2 5.874404218287e-3 3.881264782748e-2 4.864182539934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015110795029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913643794554e-1 5.121108764391e-1 4.748776985796e-1 7.607024737980e-1 4.346196353932e-1 4.722570702308e-1 1.777456719407e-1 5.260824189457e-1 4.637710165099e-2 2.598024282229e-2 4.684061592039e-3 3.912818649682e-2 4.918097768423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979625427115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893665102892e-1 5.868329997515e-1 3.884016901692e-1 5.860001587708e-1 3.828359775911e-1 5.475487161095e-1 2.932522187098e-1 5.242272414561e-1 5.155567557972e-2 5.889872245706e-2 6.095975265398e-2 5.603157529175e-2 5.371418828586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014691794633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943515078188e-1 5.083057464611e-1 4.393840367659e-1 7.592190641854e-1 4.688503857593e-1 5.129546232305e-1 1.866820802638e-1 4.837918662134e-1 4.754984162094e-2 3.360459073632e-2 5.489334980938e-3 2.739673539572e-2 4.711198120073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011327907568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906191440866e-1 5.097652130594e-1 4.577410291829e-1 7.615780870465e-1 4.444255222781e-1 5.045353005865e-1 1.840645770973e-1 4.962720826733e-1 4.910515454144e-2 3.189495996461e-2 5.800653674536e-3 2.936296995527e-2 4.616321342196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995863753320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751161902538e-1 5.205813207542e-1 4.367804688792e-1 7.532574681229e-1 4.519319584011e-1 5.082563021784e-1 1.769692280644e-1 5.076154380461e-1 4.634106621596e-2 3.391515465101e-2 2.278674898512e-3 3.395653423339e-2 4.886394862140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994799076049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766937501669e-1 5.189504327589e-1 4.364339602465e-1 7.575294618219e-1 4.535562774132e-1 5.081780102692e-1 1.757664525498e-1 5.037514416757e-1 4.604637153908e-2 3.398338524654e-2 2.560112347049e-3 3.289355662738e-2 4.845586338640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017067757345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984350663918e-1 5.082640323367e-1 4.649407854182e-1 7.561184143703e-1 4.495295607152e-1 5.087492687325e-1 1.802427982573e-1 4.873881112677e-1 5.024091887515e-2 3.452409861814e-2 4.622125843081e-3 2.833799886018e-2 4.567457765867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035964216222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085379069876e-1 5.059286504866e-1 4.673358284489e-1 7.608517020148e-1 4.945219734848e-1 5.011692933678e-1 1.804113119578e-1 4.557035083211e-1 4.927080878705e-2 3.024247215957e-2 1.126353449358e-2 2.480313927610e-2 4.592408643594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977741242024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894576946997e-1 5.897882645532e-1 3.893246796957e-1 5.704578402661e-1 3.965564483040e-1 5.195887568199e-1 2.853437001152e-1 5.576127113448e-1 5.302647600040e-2 5.102931865745e-2 6.386334142381e-2 6.259432260898e-2 4.909768753473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994424289936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983995879704e-1 5.844362432311e-1 3.956878641105e-1 5.874197553965e-1 3.998782973807e-1 5.077791861678e-1 2.919699714799e-1 5.456441730087e-1 5.684385690956e-2 5.832540362749e-2 5.833345007247e-2 6.137853194218e-2 4.832796863902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023479673721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001448412879e-1 5.074469276449e-1 4.632116141464e-1 7.513145709703e-1 4.576166428590e-1 5.045993695158e-1 1.850673238857e-1 4.886692364585e-1 4.978446350647e-2 3.376289051283e-2 5.062064580492e-3 2.991011461110e-2 4.688961374211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992277457389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980605210195e-1 5.815976926319e-1 3.967086570341e-1 5.985402876186e-1 3.808550191616e-1 5.383686628659e-1 2.947351652780e-1 5.222378440358e-1 5.250859242172e-2 5.749105825299e-2 5.718234381051e-2 5.920156781154e-2 5.479004544707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975455159108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879076698507e-1 5.890786521722e-1 3.876180595532e-1 5.505678059719e-1 4.132868444953e-1 5.445108997000e-1 3.048308062015e-1 5.141358276320e-1 4.699738250451e-2 6.288866814314e-2 6.858636541108e-2 5.186033001462e-2 5.318584745807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022340307452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010921387691e-1 5.041867587174e-1 4.713399816861e-1 7.614502044379e-1 4.544814657291e-1 4.722823725652e-1 1.855645167263e-1 5.089316524801e-1 4.596516176798e-2 2.619257000259e-2 6.359628957821e-3 3.560400485810e-2 4.888985075397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993359989760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783322424033e-1 5.178212432447e-1 4.570291776458e-1 7.517625375235e-1 4.407572757154e-1 4.936407229373e-1 1.819892844210e-1 5.069632757930e-1 4.762376684082e-2 3.075344616101e-2 3.854027676022e-3 3.634015015001e-2 4.649283924835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977967851460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874685550431e-1 5.906334833137e-1 3.825153016348e-1 5.662318378487e-1 4.145761845933e-1 5.489690124868e-1 2.893843749745e-1 5.192758273116e-1 4.716424342384e-2 6.142843155887e-2 6.563295093985e-2 5.052444265688e-2 5.416320567441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995894963177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026173022548e-1 5.799055533895e-1 4.030671492661e-1 5.913266445831e-1 3.943322235136e-1 5.317194515129e-1 2.955367929342e-1 5.163938610776e-1 5.116600346529e-2 5.754968385312e-2 5.968815751757e-2 5.851807362498e-2 5.407406618460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019228490561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013018544153e-1 5.040541724024e-1 4.979925504250e-1 7.503734084062e-1 4.506302459707e-1 4.467023777636e-1 1.943268802092e-1 5.132880745069e-1 4.497308574226e-2 2.401646158190e-2 8.518957652335e-3 3.566384207713e-2 4.738657940836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996057106200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836542356385e-1 5.167318196386e-1 4.497172648602e-1 7.535245838678e-1 4.512999085865e-1 4.964856837798e-1 1.783204684274e-1 5.031093452070e-1 4.690696466955e-2 3.195294031544e-2 3.454906224884e-3 3.371544235633e-2 4.718354262766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976141015142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.839021167526e-1 5.916029156887e-1 3.933938412166e-1 5.655787439916e-1 3.930982160961e-1 5.444521117037e-1 2.971718529249e-1 5.265981886465e-1 4.849391489190e-2 5.918859498593e-2 6.615903863144e-2 5.370771240445e-2 5.279376720735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028800268685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036550683741e-1 5.080592845179e-1 4.408806843968e-1 7.648343275288e-1 5.086272307957e-1 5.137038872268e-1 1.778783971977e-1 4.511976427863e-1 4.842741676829e-2 3.127549008373e-2 1.055268193713e-2 2.358813072353e-2 4.612002634813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993262430561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792756512639e-1 5.171089376425e-1 4.551375793081e-1 7.446940707776e-1 4.388318647998e-1 5.040164683990e-1 1.882859402401e-1 4.997344955856e-1 4.942576593597e-2 3.530964641188e-2 3.605578966175e-3 3.258078880890e-2 4.525564242196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990491683428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765086486304e-1 5.197354532916e-1 4.464092512291e-1 7.506465252161e-1 4.439735058933e-1 5.045356747713e-1 1.789591445542e-1 5.057321876824e-1 4.766577243912e-2 3.323955555399e-2 3.157346734597e-3 3.324030688037e-2 4.668831055162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035472477901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153664278556e-1 4.988528031631e-1 4.649635676346e-1 7.566691676823e-1 4.836884216925e-1 4.976747809846e-1 1.931081951719e-1 4.650635186107e-1 4.856221653332e-2 2.823993122258e-2 1.137306904361e-2 2.674150589808e-2 4.516887240833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984013328148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843144504578e-1 5.880787091018e-1 3.929712856706e-1 5.795722084477e-1 3.932975474244e-1 5.374329836178e-1 3.040214281983e-1 5.161497928972e-1 5.029707584023e-2 6.189532510976e-2 6.090853675249e-2 5.905835546328e-2 5.601562916629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021142913539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033251049107e-1 5.041875085169e-1 4.755932984049e-1 7.531236728378e-1 4.561643808707e-1 4.672781996775e-1 1.899198871054e-1 5.090330533141e-1 4.555000286818e-2 2.582598328670e-2 6.793268069708e-3 3.567422349242e-2 4.867433018366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018222368077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968153090829e-1 5.065027100224e-1 4.673765378847e-1 7.528022421892e-1 4.513599708748e-1 4.913923282507e-1 1.957120030170e-1 4.938345919436e-1 4.804233058915e-2 3.020625737219e-2 7.256321213488e-3 3.126552125874e-2 4.565624437834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011700713880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911078559618e-1 5.094717077000e-1 4.583093754888e-1 7.539786419871e-1 4.443543828193e-1 4.966015422312e-1 1.953070252797e-1 4.988927995734e-1 4.806545424208e-2 3.096024955452e-2 6.979758231003e-3 3.131821532111e-2 4.635370548999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993269284555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951770610937e-1 5.811865926459e-1 3.914043872763e-1 5.927331481045e-1 3.979638789600e-1 4.821729181004e-1 2.973544898422e-1 5.665492769171e-1 5.475578788326e-2 5.251115746433e-2 6.356339370773e-2 6.560433604674e-2 5.229285651318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995126684980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043895137155e-1 5.776258971650e-1 4.022691878925e-1 5.907974459547e-1 4.047501090706e-1 4.742357349350e-1 2.992887025276e-1 5.567478064161e-1 5.442827690606e-2 5.105495307832e-2 6.424356250280e-2 6.471928388347e-2 5.057621093252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007706039533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899519800926e-1 5.112933845774e-1 4.565144007347e-1 7.505626392395e-1 4.409935917883e-1 4.998879932914e-1 1.948974015494e-1 4.987232230147e-1 4.884696371080e-2 3.234004074591e-2 6.384004274113e-3 3.109325706962e-2 4.621715944456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017024918029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895632699366e-1 5.116673864825e-1 4.645717443889e-1 7.624785901248e-1 4.428751598950e-1 4.812259450809e-1 1.819604319173e-1 5.203511671867e-1 4.649736798678e-2 2.620243787356e-2 4.663144250089e-3 3.595741119283e-2 4.901086171329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998358796301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752737288313e-1 5.205139250841e-1 4.318323222496e-1 7.559279873288e-1 4.470597620438e-1 5.125458732844e-1 1.792054146972e-1 5.080541553244e-1 4.730243615744e-2 3.435892649530e-2 2.372389326212e-3 3.540525470008e-2 4.850662077879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995906180149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748525907371e-1 5.207777523160e-1 4.450309435275e-1 7.501742413732e-1 4.429212822111e-1 5.018998490250e-1 1.825245946059e-1 5.099439694981e-1 4.683546077763e-2 3.399635218958e-2 3.412369731463e-3 3.500460637390e-2 4.853216778220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015928878065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943293476669e-1 5.094921903169e-1 4.666634487060e-1 7.611244508185e-1 4.425349851475e-1 4.794633067577e-1 1.807301330013e-1 5.197366793529e-1 4.612644402551e-2 2.622867388514e-2 4.837757159378e-3 3.573716761082e-2 4.892429361596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911384438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730300532553e-1 5.217888743512e-1 4.455225709936e-1 7.515564177191e-1 4.412109701681e-1 5.100621986688e-1 1.783822275106e-1 5.080473589603e-1 4.839572855640e-2 3.427360055758e-2 2.238062984765e-3 3.349346324065e-2 4.690985747191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992817632216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746094428443e-1 5.204492008336e-1 4.465492264644e-1 7.513235059685e-1 4.339663708369e-1 5.041039768128e-1 1.791745050134e-1 5.172758200176e-1 4.772984393050e-2 3.322813728913e-2 2.387188563420e-3 3.445999968574e-2 4.756041395528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996978304436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766731469944e-1 5.185499735996e-1 4.458690891918e-1 7.612818862077e-1 4.407827250109e-1 5.046376033290e-1 1.748292793023e-1 5.095396720840e-1 4.727063737955e-2 3.318754925164e-2 1.821351404897e-3 3.502003627689e-2 4.751535440328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998476999589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797683564663e-1 5.176590009383e-1 4.443941959588e-1 7.622871388412e-1 4.444079273659e-1 5.069882219469e-1 1.722729777607e-1 5.072366988820e-1 4.706608434675e-2 3.292420563009e-2 1.728944324928e-3 3.417985526548e-2 4.756339186129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020723915363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950994593600e-1 5.084274160746e-1 4.667778006035e-1 7.623456797355e-1 4.485071855528e-1 5.034291773998e-1 1.801729819117e-1 4.911608219841e-1 5.026662142958e-2 3.489901576615e-2 4.888002611591e-3 2.877781465540e-2 4.597193827836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993241248823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746399963827e-1 5.197657364891e-1 4.374134096013e-1 7.532507545502e-1 4.510182975688e-1 5.106359583595e-1 1.814032087048e-1 5.000182943843e-1 4.723720993378e-2 3.537407724736e-2 2.963654490084e-3 3.206603510543e-2 4.745461600535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016739895308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980487661853e-1 5.065185854230e-1 4.551511158781e-1 7.467361084619e-1 4.803670940164e-1 5.059134901127e-1 1.936408920003e-1 4.691281805267e-1 4.742549387537e-2 3.217975033129e-2 7.616494856197e-3 2.810219320540e-2 4.591173043567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001104124643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049924142756e-1 5.776384150473e-1 3.994768094357e-1 6.039706345405e-1 3.945862782819e-1 5.049366289186e-1 2.930013007490e-1 5.402405348606e-1 5.860055982369e-2 6.151539783697e-2 5.659326361998e-2 5.633921133010e-2 4.921267592323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019870532108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888403838323e-1 5.145064461542e-1 4.728511187296e-1 7.521755609979e-1 4.688715140964e-1 4.932017081571e-1 1.879711623309e-1 4.790193615188e-1 4.814090430851e-2 3.334822300899e-2 7.458930466068e-3 2.688913825933e-2 4.659608024844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980875017473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901030831506e-1 5.890512323645e-1 4.175123601933e-1 5.563006709547e-1 3.869641531205e-1 5.041058378600e-1 2.978620535505e-1 5.581590930397e-1 5.162977373366e-2 4.739404805123e-2 6.972631057830e-2 6.546373245361e-2 4.660266842278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995777740191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.005970829886e-1 5.796039462542e-1 3.910352701943e-1 6.058384412434e-1 3.928523674455e-1 5.119240988500e-1 2.912296041969e-1 5.420193966960e-1 5.949498543174e-2 6.325142260580e-2 5.372188315030e-2 5.451452138395e-2 4.969471975013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016868954611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978512040865e-1 5.059761887795e-1 4.547690562694e-1 7.502076678528e-1 4.821484424416e-1 5.068005382455e-1 1.924787943834e-1 4.656611217528e-1 4.750127121866e-2 3.308648839603e-2 7.671274418640e-3 2.728758872972e-2 4.542931803648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994083348733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827960693785e-1 5.166297427289e-1 4.515910799822e-1 7.607591634866e-1 4.425409198675e-1 4.996038684461e-1 1.723506759865e-1 5.070537087900e-1 4.731863695314e-2 3.161802407915e-2 2.284823249493e-3 3.237280236159e-2 4.716383342339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991526475977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768832971791e-1 5.192518278309e-1 4.387776191801e-1 7.501113941847e-1 4.492247148156e-1 5.068345513070e-1 1.822645985441e-1 5.041371096976e-1 4.606984574604e-2 3.287474370715e-2 2.988320409021e-3 3.338186377219e-2 4.872658960304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995374096389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799711199775e-1 5.185798123058e-1 4.407999250361e-1 7.496914780422e-1 4.553708899530e-1 5.050724832046e-1 1.804175592602e-1 5.012913012897e-1 4.574938145533e-2 3.318005986016e-2 3.709805765206e-3 3.305447205565e-2 4.848580818388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994836226477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777333999490e-1 5.185771106865e-1 4.494550158883e-1 7.550340479474e-1 4.377380720888e-1 5.072757520557e-1 1.771287196613e-1 5.070969514661e-1 4.822473006960e-2 3.342385335597e-2 2.685645571532e-3 3.360618253116e-2 4.685674520599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994713109473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828716111934e-1 5.163218477552e-1 4.479977371752e-1 7.619929152572e-1 4.482978708708e-1 4.989240461516e-1 1.716555546700e-1 5.053466680959e-1 4.646793366140e-2 3.242159224398e-2 2.116825434124e-3 3.247641469729e-2 4.782209226722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995628675808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817443756748e-1 5.171784714631e-1 4.464842551240e-1 7.596972905113e-1 4.477032441309e-1 5.055081840839e-1 1.727306177120e-1 5.037292467124e-1 4.726583570683e-2 3.206444318682e-2 1.899433797653e-3 3.236443796990e-2 4.725883973480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994757481466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804964715777e-1 5.170137845982e-1 4.499409704772e-1 7.545221679979e-1 4.470514273910e-1 5.015067231609e-1 1.796348339886e-1 5.013973886946e-1 4.763973359436e-2 3.219872253114e-2 3.237101524624e-3 3.359247204713e-2 4.652568388227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018662474482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009236742850e-1 5.056478821614e-1 4.791605477212e-1 7.516887957275e-1 4.489264629309e-1 4.662541373327e-1 1.884888561036e-1 5.152684949107e-1 4.552026517130e-2 2.502998340927e-2 6.564978878939e-3 3.660679763581e-2 4.858159821414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996663521200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766537062378e-1 5.196479518674e-1 4.428282496176e-1 7.549880144060e-1 4.480146393858e-1 5.074941074898e-1 1.784590879311e-1 5.036835539753e-1 4.810900509196e-2 3.360698494676e-2 2.573269563707e-3 3.380237048296e-2 4.680258020334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994996365725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793815702286e-1 5.178291544529e-1 4.499480159464e-1 7.551953286331e-1 4.412065607501e-1 5.027276018124e-1 1.785854276018e-1 5.058056197891e-1 4.798043885840e-2 3.350539826453e-2 2.921045291552e-3 3.322313399656e-2 4.668707009947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019603667805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009962411896e-1 5.060393908317e-1 4.540862277569e-1 7.573739859400e-1 4.787862014326e-1 4.988910667029e-1 1.852352957603e-1 4.767055115580e-1 4.714118985364e-2 3.256887868545e-2 6.165721315624e-3 2.873850480792e-2 4.687545197008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994421617473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947822065425e-1 5.850407578795e-1 3.889774700367e-1 5.915574545124e-1 4.045369321296e-1 5.399786334562e-1 2.918265008533e-1 5.133270837557e-1 5.001917117728e-2 6.292532943573e-2 5.745389527848e-2 5.797378656805e-2 5.602239584737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997610866594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738301145013e-1 5.211169751900e-1 4.534420719305e-1 7.594300507481e-1 4.435005547689e-1 4.952038191751e-1 1.791543762166e-1 5.054483427399e-1 4.750057300378e-2 3.402409760693e-2 2.360042378297e-3 3.525801150621e-2 4.734183682812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007999435902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868069589258e-1 5.143374580001e-1 4.717166600961e-1 7.523162500701e-1 4.429285991747e-1 4.703682363271e-1 1.867146120943e-1 5.209761575751e-1 4.577931222198e-2 2.510147882542e-2 6.471091447717e-3 3.556468193019e-2 4.891793921327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973262104550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923524993300e-1 5.887726089645e-1 3.981691434933e-1 5.697731512421e-1 3.855116252905e-1 5.459649187887e-1 2.850515631671e-1 5.298950183905e-1 4.982334289418e-2 5.606409791388e-2 6.496896286546e-2 5.610073717817e-2 5.081443503145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037786707469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157675061589e-1 4.975548421728e-1 4.754823447848e-1 7.713776648072e-1 4.710491493374e-1 4.686450088884e-1 1.819791800379e-1 4.956257097510e-1 4.639500292169e-2 2.657999195823e-2 9.444649133155e-3 2.960668690474e-2 4.827897061307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023049643744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930435636478e-1 5.104103961013e-1 4.501639272793e-1 7.683106693396e-1 4.722210393016e-1 4.997944120250e-1 1.769418539344e-1 4.862024508484e-1 4.711464342043e-2 3.679620029373e-2 5.316459178263e-3 2.872890195859e-2 4.800512641499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005450711252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830964969848e-1 5.139857363583e-1 4.462182529928e-1 7.733576956838e-1 4.538896953445e-1 4.985849122303e-1 1.727267066454e-1 4.980621702429e-1 4.632713967324e-2 3.409822066120e-2 1.876221490061e-3 3.558272264997e-2 4.764474029476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999731404796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785335699571e-1 5.170621888869e-1 4.480778481928e-1 7.521334026072e-1 4.506091322567e-1 4.972986957103e-1 1.835446967045e-1 5.042665360099e-1 4.668847368377e-2 3.470952996814e-2 2.982629931791e-3 3.613981331759e-2 4.768488756912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993613226815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764125351673e-1 5.200964218033e-1 4.455703576516e-1 7.507199385358e-1 4.422155745595e-1 5.100888293799e-1 1.796465872555e-1 5.027284896916e-1 4.906120989404e-2 3.374912491846e-2 2.409830156291e-3 3.464266115832e-2 4.627166664319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984324637636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887669453557e-1 5.874495346956e-1 3.854163134407e-1 5.885408994373e-1 3.890835095080e-1 5.493571474838e-1 2.896103115661e-1 5.230513634998e-1 5.074164294801e-2 6.074879669676e-2 6.053256544553e-2 5.696007864812e-2 5.406552891060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980924580990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920738067947e-1 5.865782772565e-1 3.882781877596e-1 5.804866257992e-1 3.943918404001e-1 5.471636558219e-1 2.897428613432e-1 5.220022026510e-1 5.000368478097e-2 5.976114912680e-2 6.299779451874e-2 5.488409728247e-2 5.256039745477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012136392519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918411334088e-1 5.113354692361e-1 4.648940299380e-1 7.607676033274e-1 4.420086362639e-1 4.764486940833e-1 1.810994681726e-1 5.222087483383e-1 4.652998300610e-2 2.598979396130e-2 4.967562582036e-3 3.512290947134e-2 4.892236073021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997093552834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769504779341e-1 5.188060498247e-1 4.464915498473e-1 7.543120698515e-1 4.450977912502e-1 5.063242472255e-1 1.785211131041e-1 5.061410303472e-1 4.790687489382e-2 3.328777896649e-2 2.367222808721e-3 3.406725549234e-2 4.682009128791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997934446903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783554591276e-1 5.186435482834e-1 4.419997925079e-1 7.584681436327e-1 4.442877062850e-1 5.081980073583e-1 1.758525727090e-1 5.082646878058e-1 4.720389338347e-2 3.322028208711e-2 1.867421899845e-3 3.353938704289e-2 4.803354478001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012976328601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907056140497e-1 5.106979337184e-1 4.396643962204e-1 7.569587008225e-1 4.708458431004e-1 5.148441606919e-1 1.840833474774e-1 4.837308801404e-1 4.802021595507e-2 3.364193820847e-2 5.153232100166e-3 2.759385029229e-2 4.703621582432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994981836609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767293969180e-1 5.197498390622e-1 4.479608203596e-1 7.539057863523e-1 4.406067255696e-1 5.094836761623e-1 1.766888742921e-1 5.050897220525e-1 4.856372888130e-2 3.387770384642e-2 2.415830940669e-3 3.338183156728e-2 4.652790060457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993970096203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804453076327e-1 5.181112897056e-1 4.401798386852e-1 7.522178217050e-1 4.504854081313e-1 5.049458227803e-1 1.784660278244e-1 5.052749190118e-1 4.576342436416e-2 3.317930026286e-2 3.098263651879e-3 3.288914214945e-2 4.891353029802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979144674806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916581334973e-1 5.853499492572e-1 4.212118651491e-1 5.611190961337e-1 3.910465294742e-1 4.969934826537e-1 2.962590495062e-1 5.576198909150e-1 5.175660577283e-2 4.721577861270e-2 6.851953959722e-2 6.326412187092e-2 4.713063236639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016629048811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940106212210e-1 5.101733515013e-1 4.607244159322e-1 7.512033859817e-1 4.643610049755e-1 5.021554784152e-1 1.880216111825e-1 4.842020433880e-1 4.755363461344e-2 3.224643486077e-2 7.057030715295e-3 2.828603886113e-2 4.663399716300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998353305745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752580623886e-1 5.198995434667e-1 4.431610523288e-1 7.587617121264e-1 4.438120369233e-1 5.078944989892e-1 1.759491688896e-1 5.090861617619e-1 4.764049417860e-2 3.481879483350e-2 1.692027661920e-3 3.272384755941e-2 4.765590463667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001577168993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806542667668e-1 5.160077023518e-1 4.481964563240e-1 7.655143051802e-1 4.430025155065e-1 5.046666921780e-1 1.753648976505e-1 5.035488379388e-1 4.814098535525e-2 3.535017550720e-2 2.077121831720e-3 3.276061803345e-2 4.629259436921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996511959366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770757508909e-1 5.185395038219e-1 4.381039149159e-1 7.548939807037e-1 4.502403931453e-1 5.122325639095e-1 1.792443503146e-1 5.001428994736e-1 4.759269432701e-2 3.601333171712e-2 2.716131670630e-3 3.262162736579e-2 4.709481711022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018567006080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952543464191e-1 5.070762047366e-1 4.636867251054e-1 7.665832118579e-1 4.496101763799e-1 5.033133075428e-1 1.808603078500e-1 4.886405147940e-1 4.952384302421e-2 3.343789828040e-2 5.729202438824e-3 2.933967872498e-2 4.551158892649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003014946079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814985984157e-1 5.166549343242e-1 4.507658667345e-1 7.609771617521e-1 4.419393700710e-1 5.081625966061e-1 1.740963545484e-1 5.025388138741e-1 4.938333536911e-2 3.667789775211e-2 1.990641059354e-3 3.287620068460e-2 4.545317488757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998800833392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766307522723e-1 5.192116494266e-1 4.460721252693e-1 7.612061886085e-1 4.495454012595e-1 5.026499468881e-1 1.730429894563e-1 5.054211954891e-1 4.705011973778e-2 3.587015335183e-2 1.820796898711e-3 3.259132836685e-2 4.768818636725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013760025896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928358872126e-1 5.099206152879e-1 4.418480894207e-1 7.507190940840e-1 4.740860512062e-1 5.126078320373e-1 1.875334724811e-1 4.817329215853e-1 4.777427285004e-2 3.389214269278e-2 6.173122158216e-3 2.755547516467e-2 4.708104971560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998809001324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801177764361e-1 5.174149376784e-1 4.406830951698e-1 7.606456432685e-1 4.466970584077e-1 5.073207325297e-1 1.747547187500e-1 5.069704415579e-1 4.681651619574e-2 3.358786218517e-2 1.915750783598e-3 3.366468455141e-2 4.821978381027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996953521441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800729467798e-1 5.172980778775e-1 4.417786641234e-1 7.614187628529e-1 4.457931100628e-1 5.064335073262e-1 1.730314899876e-1 5.078298071947e-1 4.710912139454e-2 3.349456948475e-2 1.728764067918e-3 3.323244034979e-2 4.773225993921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998522531310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797402909452e-1 5.174404986004e-1 4.429697066076e-1 7.588589928269e-1 4.431370048937e-1 5.076103385390e-1 1.767472430406e-1 5.081277032354e-1 4.785088417254e-2 3.274306189148e-2 2.059276118647e-3 3.415988443479e-2 4.707764600373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990336038214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913583658263e-1 5.853536575762e-1 4.024363136931e-1 5.887767644595e-1 3.895905523480e-1 5.359816858965e-1 2.938095923132e-1 5.199915145806e-1 5.076765434346e-2 5.955426074282e-2 5.997036508358e-2 5.906127949086e-2 5.368403185976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975182043364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887349169546e-1 5.873322947592e-1 3.836682409999e-1 5.768136468127e-1 4.002713944441e-1 5.508403787827e-1 2.899006224659e-1 5.201936853078e-1 4.867105668057e-2 6.061789288993e-2 6.361526481139e-2 5.186697388689e-2 5.265567456785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016833345801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936283448196e-1 5.086818838932e-1 4.645053188885e-1 7.642213479227e-1 4.473404438642e-1 4.790503788359e-1 1.807470418802e-1 5.173432076196e-1 4.652129379351e-2 2.655074807774e-2 4.810339821684e-3 3.440545979745e-2 4.902753658639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995092195700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749387432685e-1 5.199381521325e-1 4.494872056963e-1 7.526467821582e-1 4.381963766614e-1 5.024258706976e-1 1.789736053057e-1 5.114631426977e-1 4.777825259252e-2 3.517013915538e-2 2.203857368069e-3 3.474384744358e-2 4.712622052266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023159848589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999493561182e-1 5.063069551568e-1 4.613351127205e-1 7.668818230098e-1 4.551494113952e-1 4.813956677658e-1 1.753986465965e-1 5.127758163122e-1 4.630647577388e-2 2.701685920593e-2 3.352858596751e-3 3.705869313961e-2 5.023217279759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015768669988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976715943527e-1 5.080946589865e-1 4.426350012788e-1 7.607843581378e-1 4.679746809932e-1 5.119839061520e-1 1.785573615885e-1 4.855279135914e-1 4.871302117752e-2 3.367302214470e-2 4.035382188308e-3 2.907254937799e-2 4.704522001827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998311058032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774840799272e-1 5.182944489825e-1 4.506218314383e-1 7.604087357658e-1 4.391820725077e-1 5.054598458167e-1 1.776698295666e-1 5.051010176946e-1 4.849841569112e-2 3.406421520151e-2 2.395821185541e-3 3.301070992335e-2 4.612003433096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998232358034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792139918563e-1 5.177008857173e-1 4.424875598830e-1 7.631543492926e-1 4.476502713500e-1 5.044913226696e-1 1.722908948850e-1 5.075309988775e-1 4.677428716438e-2 3.444812801061e-2 1.825672488892e-3 3.264920412376e-2 4.801479171548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985918631459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864257966576e-1 5.866596865642e-1 4.035308225252e-1 5.828464014985e-1 3.879684311533e-1 5.341341762654e-1 2.997294832568e-1 5.197078936787e-1 5.116864705828e-2 6.019038097147e-2 6.070117850990e-2 5.919084450047e-2 5.366488881923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013539290769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965795365570e-1 5.082878458740e-1 4.509913877023e-1 7.531351792903e-1 4.673654385881e-1 5.033438975505e-1 1.839116900930e-1 4.872090628509e-1 4.760557512841e-2 3.290552211904e-2 5.289088462289e-3 2.945763279988e-2 4.745743375295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992040297616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762886963480e-1 5.200010124829e-1 4.436388682344e-1 7.527433214426e-1 4.430193609009e-1 5.077227472101e-1 1.789858771484e-1 5.063362526411e-1 4.801554350471e-2 3.308670723552e-2 2.669302335643e-3 3.272580859851e-2 4.680679953360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992665022105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764094276094e-1 5.190662968757e-1 4.505067079779e-1 7.524990853813e-1 4.365297399388e-1 5.020483635717e-1 1.810253976983e-1 5.114432671542e-1 4.795611557580e-2 3.236139225295e-2 2.863181973666e-3 3.334345779066e-2 4.661258830485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016521268626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960183269482e-1 5.084266385805e-1 4.437096302346e-1 7.525593537272e-1 4.766892959405e-1 5.097854230675e-1 1.873922676887e-1 4.803294400522e-1 4.740365110608e-2 3.348425922815e-2 6.496129436218e-3 2.715413470798e-2 4.707271790790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977646242618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871517880420e-1 5.873608905194e-1 3.844038931128e-1 5.717867934106e-1 4.047875712664e-1 5.482617792823e-1 2.967661830204e-1 5.171938944445e-1 4.875156763677e-2 6.109093522967e-2 6.541120300441e-2 5.261890906672e-2 5.206083458221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015648884333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938396812893e-1 5.094416881140e-1 4.683255259944e-1 7.588264432692e-1 4.458351377213e-1 4.775911900674e-1 1.811571172010e-1 5.186703823455e-1 4.645067322310e-2 2.616200047699e-2 5.160936303733e-3 3.548407527871e-2 4.870403304811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997362699075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775907074344e-1 5.191345110831e-1 4.425941901925e-1 7.556709951174e-1 4.415802799400e-1 5.087891601739e-1 1.787945911280e-1 5.066544720550e-1 4.835584845837e-2 3.374095454480e-2 2.378542358019e-3 3.495616128081e-2 4.712228530897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994139328856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782310546598e-1 5.186975965644e-1 4.436828073643e-1 7.587829955586e-1 4.444812490162e-1 5.085835504375e-1 1.732297851182e-1 5.068045000288e-1 4.758107456290e-2 3.231685576481e-2 1.895757909433e-3 3.259086630846e-2 4.726123556221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998419011199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801320845517e-1 5.172235608020e-1 4.443231388040e-1 7.573691780005e-1 4.440884506376e-1 5.048215531694e-1 1.782559020198e-1 5.082646624646e-1 4.695063424596e-2 3.298837398216e-2 2.442462502688e-3 3.362357911822e-2 4.793543090054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999324482198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798947888357e-1 5.169609959306e-1 4.529370895071e-1 7.568416152471e-1 4.408738155101e-1 4.979903678418e-1 1.782203448965e-1 5.098607021174e-1 4.734760230855e-2 3.301138394818e-2 2.917645009434e-3 3.516392770032e-2 4.730420334509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018658035734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945089975876e-1 5.083930876785e-1 4.740709167107e-1 7.543523522815e-1 4.465181967599e-1 4.718166153111e-1 1.863725278634e-1 5.201474352866e-1 4.585823410283e-2 2.590776433233e-2 5.977563470633e-3 3.603088182848e-2 4.870346252026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994601242651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796331696755e-1 5.184892084162e-1 4.394863869367e-1 7.515200030706e-1 4.487383884123e-1 5.055600860055e-1 1.783758573595e-1 5.075176658750e-1 4.630651403731e-2 3.312762457560e-2 2.809593452493e-3 3.408440031975e-2 4.895234451406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995747299356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790441755858e-1 5.183100240057e-1 4.470571874010e-1 7.600196519023e-1 4.436116165239e-1 5.068359630015e-1 1.720078354509e-1 5.068128455551e-1 4.788857179921e-2 3.237053308189e-2 1.889865539573e-3 3.292181139214e-2 4.697721811742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997914879176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804866869460e-1 5.165583102221e-1 4.495094555734e-1 7.583070904457e-1 4.453218236794e-1 5.035761240385e-1 1.769740336607e-1 5.034121206466e-1 4.784237338772e-2 3.246315197460e-2 2.626879304117e-3 3.438524137066e-2 4.645158792674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997557482929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812671463874e-1 5.170306607051e-1 4.415251627858e-1 7.618046337876e-1 4.454258567365e-1 5.069517637564e-1 1.732500121303e-1 5.077824735839e-1 4.740963209406e-2 3.252813948503e-2 2.189105424131e-3 3.295621667617e-2 4.743667937637e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989508437791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200119503407e0 4.088268190642e-1 1.162373775928e0 1.139261831632e0 1.870988546079e0 1.493926198184e-1 7.737532956958e-2 -6.708996873070e-2 5.219321384986e-3 1.703072569413e-2 1.274142363908e-2 9.688307414373e-3 3.580202891124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987491943138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203549326047e0 4.067437629685e-1 1.693208385014e0 1.130919479338e0 1.349829523019e0 -1.264516473465e-2 7.518662456228e-2 9.314089793702e-2 3.914832555450e-3 1.134008491944e-2 1.274509396397e-2 1.491348067882e-2 4.645616869188e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980237211461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196420053884e0 4.112707322974e-1 1.691367527327e0 1.126598365573e0 1.345342774734e0 -1.007794931703e-2 7.630650081922e-2 9.537477977946e-2 3.840078399530e-3 1.148261000436e-2 1.278822913428e-2 1.503376741521e-2 4.489741411362e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991701092645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204158185552e0 4.063075124992e-1 1.166251540666e0 1.143360560757e0 1.866826160079e0 1.443790803084e-1 7.846821376281e-2 -6.639824802020e-2 5.367964442300e-3 1.712582723736e-2 1.248303885460e-2 9.754633895019e-3 3.616622611337e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995323003896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226632910402e0 3.943818392053e-1 1.691016362855e0 1.137101816689e0 1.352247838523e0 -1.399079846497e-2 7.473888262788e-2 8.631446838193e-2 3.990033993021e-3 1.108064567667e-2 1.243994572313e-2 1.461314403186e-2 4.755914250964e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988973281492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208476515937e0 4.037838909483e-1 1.698572144397e0 1.125544370790e0 1.346144391212e0 -1.270191444645e-2 7.614895074557e-2 9.514646605591e-2 4.159273453438e-3 1.118492935639e-2 1.288415845578e-2 1.482873031668e-2 4.801374271154e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994181678603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226384030290e0 3.952952070857e-1 1.171083608837e0 1.137388279219e0 1.869036472824e0 1.399590663283e-1 7.523918599908e-2 -6.721130719961e-2 4.928683100660e-3 1.670199437311e-2 1.254892843953e-2 9.189813188165e-3 3.637716118063e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995232322946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222191892326e0 3.987057010707e-1 1.656777904259e0 1.125494207668e0 1.399022709970e0 -5.013468546038e-3 7.573795944772e-2 7.443532418022e-2 3.752035199055e-3 1.147710853455e-2 1.233408703190e-2 1.546297716676e-2 4.853884637277e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950941852401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160233544440e0 4.311677928674e-1 1.126027457861e0 1.111612869543e0 1.837490107069e0 1.888425018531e-1 8.789415154484e-2 -4.406758565421e-2 5.415655036576e-3 1.742206156884e-2 1.509920079910e-2 9.570449848943e-3 4.233645622897e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984452626732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204997891657e0 4.076049777795e-1 1.660925867954e0 1.121406168160e0 1.377804381408e0 -2.654540384178e-3 8.061192730541e-2 8.499552553323e-2 3.943349998399e-3 1.161979639195e-2 1.255240649797e-2 1.574563243196e-2 4.899241998490e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978332996736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199975663440e0 4.103985511227e-1 1.680331095888e0 1.115643295743e0 1.364612622173e0 -6.574656348060e-3 7.815643419281e-2 8.812877407809e-2 3.737963989591e-3 1.150331205513e-2 1.263358374993e-2 1.528109901043e-2 4.505257640920e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978915152234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194013897471e0 4.123630292214e-1 1.699564691291e0 1.116193662093e0 1.337608386608e0 -1.001021789723e-2 7.857926810185e-2 1.021402672142e-1 4.099895650554e-3 1.133943326316e-2 1.317364136669e-2 1.506243809888e-2 4.786759752383e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971735996276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191735858919e0 4.146853763539e-1 1.685640218824e0 1.110472702478e0 1.342373969046e0 -6.563429502820e-3 8.098492087967e-2 1.036851313625e-1 4.163293462812e-3 1.146362936154e-2 1.312416943333e-2 1.514798984456e-2 4.822165812427e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972678141174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189066738163e0 4.156100680840e-1 1.682114889437e0 1.107364626967e0 1.351370467157e0 -3.909735470957e-3 8.029302331075e-2 1.020063630444e-1 4.017526153605e-3 1.145439879170e-2 1.337936238938e-2 1.508453528688e-2 4.825877860316e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000367250192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233499929410e0 3.910361468601e-1 1.692803692442e0 1.137759573023e0 1.360505708008e0 -1.548596065840e-2 7.300819188353e-2 8.083474855996e-2 3.833595284086e-3 1.105586652203e-2 1.229424542758e-2 1.455219979584e-2 4.669313634891e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983966084360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208836324432e0 4.040378165047e-1 1.164934852760e0 1.128440839830e0 1.856731250782e0 1.539041290262e-1 7.829481845016e-2 -5.962092178292e-2 5.266134204161e-3 1.667980975412e-2 1.327079687341e-2 9.240367027043e-3 3.949866498292e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990073894590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217756000432e0 3.994619630271e-1 1.180003194558e0 1.125405486893e0 1.861388995701e0 1.475057313563e-1 7.549320918648e-2 -6.465426819484e-2 5.110713977565e-3 1.651722788438e-2 1.306830303403e-2 9.244612946815e-3 3.772723788244e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969911363421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184362726541e0 4.181516786489e-1 1.680035008190e0 1.117682554234e0 1.338212964162e0 -1.997818819964e-3 7.992522022153e-2 1.045857521817e-1 4.146638020204e-3 1.154171803820e-2 1.337176501795e-2 1.514213451270e-2 4.751022473917e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.010451752806e-2" y3="-2.403301998577e-2" z3="6.086837917863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192337446853e0" y3="6.873701377130e-1" z3="-7.565394408666e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167968220742e0" y3="2.130056976202e0" z3="-2.623304893989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.993453481565e-2" y3="2.891497954530e0" z3="6.712428385356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509070611687e0" y3="-1.154721032321e-2" z3="1.210013291857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266449061040e0" y3="6.817763102064e-1" z3="-1.775571132363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274598811594e0" y3="2.183393536797e0" z3="-1.081920939803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508426576048e0" y3="2.869869124164e0" z3="2.137115994389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942470493256e0" y3="1.037972552063e-2" z3="1.195178862435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703858152026e0" y3="7.154027396238e-1" z3="9.706702418139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680569736606e0" y3="2.140183028908e0" z3="1.080293681750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900561251682e0" y3="2.884974179293e0" z3="-1.125915566552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367428623739e0" y3="-2.180596906080e-2" z3="2.385403152719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173740565747e0" y3="6.848117748642e-1" z3="-4.745077748274e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195574060290e0" y3="2.133520083919e0" z3="-2.270584269792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392511130083e0" y3="2.872694059445e0" z3="1.141186903367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874998996830e0" y3="-2.165029447727e-2" z3="1.194449277507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632420882511e0" y3="6.816870641149e-1" z3="-1.768299647341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642084647616e0" y3="2.180387355992e0" z3="-7.370260676899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862069523781e0" y3="2.857317803992e0" z3="3.024916090171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230066169350e1" y3="-1.173549698300e-2" z3="2.321654121127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106058717948e1" y3="6.972630097337e-1" z3="2.107600399660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105906804231e1" y3="2.140020973853e0" z3="2.869742653980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226979914776e1" y3="2.861844152328e0" z3="2.792879246627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472219169911e1" y3="1.340626493906e-2" z3="1.344746071921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351720523545e1" y3="6.885179836745e-1" z3="1.318157218520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348272477227e1" y3="2.136683804178e0" z3="-7.958824659237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475633570705e1" y3="2.892589635672e0" z3="-8.725268976121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724815182742e1" y3="-1.607017127825e-2" z3="-2.482630336843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594967107764e1" y3="7.439102174105e-1" z3="-2.887161384158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599918293270e1" y3="2.161814270946e0" z3="2.292275739850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719357769554e1" y3="2.831117834038e0" z3="1.318535852354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969456670309e1" y3="1.674717401936e-2" z3="8.647471725986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846583304521e1" y3="7.337145887651e-1" z3="1.126477932575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842317654631e1" y3="2.109134494300e0" z3="5.742563788711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964592319491e1" y3="2.863349076318e0" z3="-1.518797719776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469160016483e-2" y3="4.252803452643e0" z3="2.615608247520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232316835529e0" y3="4.964265522846e0" z3="2.651350579323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228243168946e0" y3="6.391605508885e0" z3="3.191822477750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.524031781160e-3" y3="7.097936091682e0" z3="3.525325393337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492980773392e0" y3="4.282998353211e0" z3="3.590474123638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252220887711e0" y3="4.987462367712e0" z3="3.746767460190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242047480064e0" y3="6.384681954796e0" z3="3.940894379788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477890551171e0" y3="7.117419415029e0" z3="3.287425504460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932840440809e0" y3="4.294260060821e0" z3="2.473151381002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716163655357e0" y3="4.988429789474e0" z3="3.846076018183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732976256269e0" y3="6.409528503443e0" z3="3.144015515554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930250291859e0" y3="7.080408658622e0" z3="8.468543961312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382345905273e0" y3="4.245694776904e0" z3="2.762833262485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147372984991e0" y3="4.971935094389e0" z3="2.692996453765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166729516062e0" y3="6.393639344126e0" z3="1.719411081776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389160129944e0" y3="7.061679105878e0" z3="6.306193199587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844198555915e0" y3="4.259189625458e0" z3="4.252928204619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613793048306e0" y3="4.961978870455e0" z3="3.629020966156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610574511973e0" y3="6.366743668530e0" z3="2.336799580909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847890545943e0" y3="7.056510264049e0" z3="1.701895303467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228827586253e1" y3="4.258201609176e0" z3="3.792961405562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106976683929e1" y3="4.971913240553e0" z3="4.579945050808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105395239861e1" y3="6.389648676616e0" z3="3.537263310015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229780100728e1" y3="7.116574400901e0" z3="3.216000145959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475084811901e1" y3="4.304837828082e0" z3="2.525403890294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353274063299e1" y3="4.987119343676e0" z3="3.642457264122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352904045387e1" y3="6.396673084960e0" z3="4.121054649730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475904569526e1" y3="7.099225530745e0" z3="3.502759363433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721599193938e1" y3="4.267142655896e0" z3="1.838610291965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598063114540e1" y3="4.987347702300e0" z3="2.556045011946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596636389797e1" y3="6.388026224694e0" z3="2.720575017774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716726941525e1" y3="7.120590492639e0" z3="-8.636732862143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966996648021e1" y3="4.276060726583e0" z3="1.771047427514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843037477480e1" y3="4.942415786667e0" z3="1.704121286484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846315338992e1" y3="6.370754627185e0" z3="-1.002670560097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968714622307e1" y3="7.105293422348e0" z3="1.696453713526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.619270214111e-2" y3="8.492680412521e0" z3="2.118393916171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226760152421e0" y3="9.214342586327e0" z3="2.034415509871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229123649091e0" y3="1.064801137236e1" z3="1.971618874546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153096629398e-2" y3="1.136740503579e1" z3="1.044633008473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459294353963e0" y3="8.482383901182e0" z3="1.613951880721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219467011261e0" y3="9.180876460507e0" z3="-6.946692062582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243260642779e0" y3="1.066165544259e1" z3="-1.503381554652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504608486237e0" y3="1.136123367902e1" z3="1.483842591364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909593642812e0" y3="8.483822742073e0" z3="-3.264766031822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651241345816e0" y3="9.233587638770e0" z3="-1.964435896556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702915381474e0" y3="1.066474091531e1" z3="1.120921706038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927539425361e0" y3="1.134738382771e1" z3="2.689027599428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418896500342e0" y3="8.493379690695e0" z3="-2.175556085154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164886543561e0" y3="9.262427178747e0" z3="-3.287024584215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161196318189e0" y3="1.065908343482e1" z3="1.192008936495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373972956823e0" y3="1.132878470201e1" z3="2.795909283126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838272333977e0" y3="8.477188323709e0" z3="-1.799448944499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627602399047e0" y3="9.235368958885e0" z3="6.795566189168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620899663109e0" y3="1.060462732053e1" z3="1.943299497156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861285093323e0" y3="1.132922256718e1" z3="2.265411067191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231794346168e1" y3="8.467785390305e0" z3="4.683492933867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111361999295e1" y3="9.222557603974e0" z3="-2.656678685681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108716409954e1" y3="1.065981667636e1" z3="4.715596448481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228702177008e1" y3="1.135967578551e1" z3="1.471912230116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478879476236e1" y3="8.500732980998e0" z3="1.199949022098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355518936656e1" y3="9.149121067786e0" z3="-2.121390016162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353564919379e1" y3="1.070045404397e1" z3="-2.060487484199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477657329649e1" y3="1.138372554968e1" z3="6.989080744446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720951014618e1" y3="8.552789868882e0" z3="1.445258224879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598076458335e1" y3="9.237075041804e0" z3="1.128170334917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598718582930e1" y3="1.066478366893e1" z3="7.286079809952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722558142078e1" y3="1.133476628801e1" z3="1.455679231137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966106796831e1" y3="8.507250117476e0" z3="1.971101794587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842516295416e1" y3="9.222885214804e0" z3="2.075803977194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842945429078e1" y3="1.064585985079e1" z3="2.554381677837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967298189783e1" y3="1.135560951461e1" z3="2.647624646138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.668105948713e-4" y3="1.274737760162e1" z3="9.109064828829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202344133978e0" y3="1.348615900730e1" z3="1.896734677935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219028415514e0" y3="1.488670913852e1" z3="5.013314042245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.343956539398e-3" y3="1.560104057661e1" z3="-3.482336271484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501737139969e0" y3="1.275446774368e1" z3="2.389764051336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269073243953e0" y3="1.342912502622e1" z3="-1.577296137062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287723117975e0" y3="1.489166261455e1" z3="-3.315352250307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495268170792e0" y3="1.561489275577e1" z3="6.043891398464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921228913972e0" y3="1.276126612424e1" z3="4.220876737723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696992033538e0" y3="1.347072267312e1" z3="3.486176468548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687967934828e0" y3="1.490279980250e1" z3="2.629660231822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921407393815e0" y3="1.560254979983e1" z3="2.708658798052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384069633100e0" y3="1.275331459735e1" z3="4.106962128992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157410133180e0" y3="1.346775473826e1" z3="4.317029533053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160913598429e0" y3="1.488115921966e1" z3="3.200160883796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383251013105e0" y3="1.555406026155e1" z3="1.601813256935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855830976510e0" y3="1.273969810845e1" z3="3.090769169468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608159603985e0" y3="1.345828760429e1" z3="3.339654514035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589660493107e0" y3="1.485545353540e1" z3="1.813616153820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818129179835e0" y3="1.557303802158e1" z3="-1.798757892310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230049410502e1" y3="1.275407727550e1" z3="3.517064984185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107180102451e1" y3="1.342959968566e1" z3="3.039934917818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110116413554e1" y3="1.483622703033e1" z3="-6.892569238648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234113911070e1" y3="1.557437270569e1" z3="5.929471623775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473433108513e1" y3="1.278256899725e1" z3="2.130815003294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353393913427e1" y3="1.347746754758e1" z3="3.153166682319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353012026695e1" y3="1.490848224118e1" z3="2.276922891668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477925912925e1" y3="1.563655572165e1" z3="2.373410269770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725491428761e1" y3="1.276836196204e1" z3="-7.863060715525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596589923555e1" y3="1.351721764311e1" z3="-4.124779136383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600208753835e1" y3="1.494323486176e1" z3="2.426451824949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722529441176e1" y3="1.562081689346e1" z3="2.767231938790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968100859731e1" y3="1.277978788969e1" z3="2.796068135052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847823634770e1" y3="1.349795617377e1" z3="2.114887536000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846735669915e1" y3="1.489639767171e1" z3="2.469954072655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969397701734e1" y3="1.560170383100e1" z3="1.890196598694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206968770322e-3" y3="1.707911993843e1" z3="-2.055644005236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227763679618e0" y3="1.775217107781e1" z3="1.784214962124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214158547092e0" y3="1.916201568910e1" z3="2.453567905543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.994395164329e-2" y3="1.985932555045e1" z3="1.879161186492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477591758168e0" y3="1.701926179441e1" z3="1.400052284277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269778329217e0" y3="1.775772373329e1" z3="5.824660909979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262538957344e0" y3="1.913877123964e1" z3="1.830184672790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500422668276e0" y3="1.985240766974e1" z3="2.340082647806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905242598473e0" y3="1.700239252735e1" z3="1.762427659168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706467401051e0" y3="1.772122584639e1" z3="2.454517684007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713838910353e0" y3="1.914641767880e1" z3="2.461025143301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942090086405e0" y3="1.986377580848e1" z3="1.828393324185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403927962977e0" y3="1.697641720630e1" z3="-2.007767654093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120618311910e0" y3="1.772835255907e1" z3="-1.503986849955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156589239844e0" y3="1.916508205094e1" z3="8.809033890765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377192171212e0" y3="1.984149940217e1" z3="7.609741889535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849845190302e0" y3="1.703264034490e1" z3="-1.212202151799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640932267148e0" y3="1.773073057241e1" z3="8.258489307041e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626849875371e0" y3="1.912691270917e1" z3="5.925241044702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855858051258e0" y3="1.982949435195e1" z3="1.305015079481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229943999049e1" y3="1.698870707900e1" z3="-2.778078352241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105946164004e1" y3="1.772066626802e1" z3="-2.457751670184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108018431965e1" y3="1.912244020650e1" z3="1.005844621383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231330438376e1" y3="1.984564827292e1" z3="1.394851348753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479984805640e1" y3="1.702918943500e1" z3="1.399254771828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358218312645e1" y3="1.774737594924e1" z3="-2.193231954354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354375330636e1" y3="1.917894108627e1" z3="4.233477840434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475716654480e1" y3="1.987430879241e1" z3="5.183066945663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723106413696e1" y3="1.703379862095e1" z3="3.115001394547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600820205590e1" y3="1.773927818447e1" z3="2.160425039995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600671887639e1" y3="1.915657573952e1" z3="8.638405395234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721853580732e1" y3="1.983133907452e1" z3="6.774608193921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969156896105e1" y3="1.703655368057e1" z3="2.390850355538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845917946791e1" y3="1.774038857859e1" z3="3.171607439721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845039626436e1" y3="1.915258559358e1" z3="2.346899972855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967553984580e1" y3="1.987406556679e1" z3="2.131325716708e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.120443402761e-1" y3="1.643555324818e1" z3="-1.523621243893e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707296021961e0" y3="1.731474345807e1" z3="-1.431893529342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299419486673e1" y3="1.735771836402e1" z3="-1.501877106867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.408640262663e0" y3="1.403094405646e1" z3="-1.487809961183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046381243551e1" y3="1.508547867100e1" z3="-1.389530081780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659925378621e1" y3="1.316773238726e1" z3="-1.314155803415e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.247824875002e0" y3="9.886600700552e0" z3="-1.377320771737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.893977374165e0" y3="8.934778880398e0" z3="-1.534688750897e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352590819899e1" y3="9.937812409247e0" z3="-1.425621181692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146003263191e0" y3="8.814521506503e0" z3="-1.512441329716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043841751818e1" y3="8.805655998038e0" z3="-1.482817068310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778471143154e1" y3="6.715714274390e0" z3="-1.342369480592e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.853313470360e0" y3="2.571437232892e0" z3="-1.455257367766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504037247074e0" y3="2.589608002980e0" z3="-1.412807141039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405799379811e1" y3="2.559548789375e0" z3="-1.352948856489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299110483022e0" y3="1.465475862066e0" z3="-1.394716284736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.692711123677e0" y3="1.501769587713e0" z3="-1.382005431649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661240166146e1" y3="3.382205788780e-1" z3="-1.511684042427e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.024,.0609;-1.1923,.6874,-.0076;-1.168,2.1301,-.2623;.0299,2.8915,.0671;2.5091,-.0115,.121;1.2664,.6818,-.1776;1.2746,2.1834,-.1082;2.5084,2.8699,.2137;4.9425,.0104,.1195;3.7039,.7154,.0971;3.6806,2.1402,.108;4.9006,2.885,-.1126;7.3674,-.0218,.0239;6.1737,.6848,-.0047;6.1956,2.1335,-.2271;7.3925,2.8727,.1141;9.875,-.0217,.1194;8.6324,.6817,-.1768;8.6421,2.1804,-.0737;9.8621,2.8573,.3025;12.3007,-.0117,.2322;11.0606,.6973,.2108;11.0591,2.14,.287;12.2698,2.8618,.2793;14.7222,.0134,.0134;13.5172,.6885,.1318;13.4827,2.1367,-.0796;14.7563,2.8926,-.0873;17.2482,-.0161,-.2483;15.9497,.7439,-.2887;15.9992,2.1618,.0229;17.1936,2.8311,.1319;19.6946,.0167,.0865;18.4658,.7337,.0113;18.4232,2.1091,.0574;19.6459,2.8633,-.1519;.0147,4.2528,.2616;-1.2323,4.9643,.2651;-1.2282,6.3916,.3192;-.0015,7.0979,.3525;2.493,4.283,.359;1.2522,4.9875,.3747;1.242,6.3847,.3941;2.4779,7.1174,.3287;4.9328,4.2943,.2473;3.7162,4.9884,.3846;3.733,6.4095,.3144;4.9303,7.0804,.0847;7.3823,4.2457,.2763;6.1474,4.9719,.2693;6.1667,6.3936,.1719;7.3892,7.0617,.0631;9.8442,4.2592,.4253;8.6138,4.962,.3629;8.6106,6.3667,.2337;9.8479,7.0565,.1702;12.2883,4.2582,.3793;11.0698,4.9719,.458;11.054,6.3896,.3537;12.2978,7.1166,.3216;14.7508,4.3048,.2525;13.5327,4.9871,.3642;13.529,6.3967,.4121;14.759,7.0992,.3503;17.216,4.2671,.1839;15.9806,4.9873,.2556;15.9664,6.388,.2721;17.1673,7.1206,-.0864;19.67,4.2761,.1771;18.4304,4.9424,.1704;18.4632,6.3708,-.1003;19.6871,7.1053,.1696;-.0262,8.4927,.2118;-1.2268,9.2143,.2034;-1.2291,10.648,.1972;-.0115,11.3674,.1045;2.4593,8.4824,.1614;1.2195,9.1809,-.0695;1.2433,10.6617,-.1503;2.5046,11.3612,.1484;4.9096,8.4838,-.3265;3.6512,9.2336,-.1964;3.7029,10.6647,.1121;4.9275,11.3474,.2689;7.4189,8.4934,-.2176;6.1649,9.2624,-.3287;6.1612,10.6591,.1192;7.374,11.3288,.2796;9.8383,8.4772,-.1799;8.6276,9.2354,.068;8.6209,10.6046,.1943;9.8613,11.3292,.2265;12.3179,8.4678,.0468;11.1136,9.2226,-.2657;11.0872,10.6598,.0472;12.287,11.3597,.1472;14.7888,8.5007,.12;13.5552,9.1491,-.2121;13.5356,10.7005,-.206;14.7766,11.3837,.0699;17.2095,8.5528,.1445;15.9808,9.2371,.1128;15.9872,10.6648,.0729;17.2256,11.3348,.1456;19.6611,8.5073,.1971;18.4252,9.2229,.2076;18.4295,10.6459,.2554;19.673,11.3556,.2648;-.0006,12.7474,.0911;-1.2023,13.4862,.1897;-1.219,14.8867,.0501;-.0093,15.601,-.3482;2.5017,12.7545,.239;1.2691,13.4291,-.1577;1.2877,14.8917,-.3315;2.4953,15.6149,.0604;4.9212,12.7613,.4221;3.697,13.4707,.3486;3.688,14.9028,.263;4.9214,15.6025,.2709;7.3841,12.7533,.4107;6.1574,13.4678,.4317;6.1609,14.8812,.32;7.3833,15.5541,.1602;9.8558,12.7397,.3091;8.6082,13.4583,.334;8.5897,14.8555,.1814;9.8181,15.573,-.1799;12.3005,12.7541,.3517;11.0718,13.4296,.304;11.1012,14.8362,-.0689;12.3411,15.5744,.0593;14.7343,12.7826,.2131;13.5339,13.4775,.3153;13.5301,14.9085,.2277;14.7793,15.6366,.2373;17.2549,12.7684,-.0786;15.9659,13.5172,-.0412;16.0021,14.9432,.2426;17.2253,15.6208,.2767;19.681,12.7798,.2796;18.4782,13.498,.2115;18.4674,14.8964,.247;19.694,15.6017,.189;.0062,17.0791,-.2056;-1.2278,17.7522,.1784;-1.2142,19.162,.2454;.0199,19.8593,.1879;2.4776,17.0193,.14;1.2698,17.7577,.0582;1.2625,19.1388,.183;2.5004,19.8524,.234;4.9052,17.0024,.1762;3.7065,17.7212,.2455;3.7138,19.1464,.2461;4.9421,19.8638,.1828;7.4039,16.9764,-.2008;6.1206,17.7284,-.1504;6.1566,19.1651,.0881;7.3772,19.8415,.0761;9.8498,17.0326,-.0121;8.6409,17.7307,.0083;8.6268,19.1269,.0593;9.8559,19.8295,.1305;12.2994,16.9887,-.2778;11.0595,17.7207,-.0246;11.0802,19.1224,.1006;12.3133,19.8456,.1395;14.7998,17.0292,.1399;13.5822,17.7474,-.2193;13.5438,19.1789,.0423;14.7572,19.8743,.0518;17.2311,17.0338,.3115;16.0082,17.7393,.216;16.0067,19.1566,.0864;17.2185,19.8313,.0677;19.6916,17.0366,.2391;18.4592,17.7404,.3172;18.4504,19.1526,.2347;19.6755,19.8741,.2131;-.112,16.4356,-1.5236;6.7073,17.3147,-1.4319;12.9942,17.3577,-1.5019;1.4086,14.0309,-1.4878;10.4638,15.0855,-1.3895;16.5993,13.1677,-1.3142;1.2478,9.8866,-1.3773;6.894,8.9348,-1.5347;13.5259,9.9378,-1.4256;4.146,8.8145,-1.5124;10.4384,8.8057,-1.4828;17.7847,6.7157,-1.3424;-1.8533,2.5714,-1.4553;5.504,2.5896,-1.4128;14.058,2.5595,-1.3529;1.2991,1.4655,-1.3947;8.6927,1.5018,-1.382;16.6124,.3382,-1.5117;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="96">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.010451752806e-2" y3="-2.403301998577e-2" z3="6.086837917863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192337446853e0" y3="6.873701377130e-1" z3="-7.565394408666e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167968220742e0" y3="2.130056976202e0" z3="-2.623304893989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.993453481565e-2" y3="2.891497954530e0" z3="6.712428385356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509070611687e0" y3="-1.154721032321e-2" z3="1.210013291857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266449061040e0" y3="6.817763102064e-1" z3="-1.775571132363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274598811594e0" y3="2.183393536797e0" z3="-1.081920939803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508426576048e0" y3="2.869869124164e0" z3="2.137115994389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942470493256e0" y3="1.037972552063e-2" z3="1.195178862435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703858152026e0" y3="7.154027396238e-1" z3="9.706702418139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680569736606e0" y3="2.140183028908e0" z3="1.080293681750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900561251682e0" y3="2.884974179293e0" z3="-1.125915566552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367428623739e0" y3="-2.180596906080e-2" z3="2.385403152719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173740565747e0" y3="6.848117748642e-1" z3="-4.745077748274e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195574060290e0" y3="2.133520083919e0" z3="-2.270584269792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392511130083e0" y3="2.872694059445e0" z3="1.141186903367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874998996830e0" y3="-2.165029447727e-2" z3="1.194449277507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632420882511e0" y3="6.816870641149e-1" z3="-1.768299647341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642084647616e0" y3="2.180387355992e0" z3="-7.370260676899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862069523781e0" y3="2.857317803992e0" z3="3.024916090171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230066169350e1" y3="-1.173549698300e-2" z3="2.321654121127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106058717948e1" y3="6.972630097337e-1" z3="2.107600399660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105906804231e1" y3="2.140020973853e0" z3="2.869742653980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226979914776e1" y3="2.861844152328e0" z3="2.792879246627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472219169911e1" y3="1.340626493906e-2" z3="1.344746071921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351720523545e1" y3="6.885179836745e-1" z3="1.318157218520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348272477227e1" y3="2.136683804178e0" z3="-7.958824659237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475633570705e1" y3="2.892589635672e0" z3="-8.725268976121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724815182742e1" y3="-1.607017127825e-2" z3="-2.482630336843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594967107764e1" y3="7.439102174105e-1" z3="-2.887161384158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599918293270e1" y3="2.161814270946e0" z3="2.292275739850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719357769554e1" y3="2.831117834038e0" z3="1.318535852354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969456670309e1" y3="1.674717401936e-2" z3="8.647471725986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846583304521e1" y3="7.337145887651e-1" z3="1.126477932575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842317654631e1" y3="2.109134494300e0" z3="5.742563788711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964592319491e1" y3="2.863349076318e0" z3="-1.518797719776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.469160016483e-2" y3="4.252803452643e0" z3="2.615608247520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232316835529e0" y3="4.964265522846e0" z3="2.651350579323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228243168946e0" y3="6.391605508885e0" z3="3.191822477750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.524031781160e-3" y3="7.097936091682e0" z3="3.525325393337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492980773392e0" y3="4.282998353211e0" z3="3.590474123638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252220887711e0" y3="4.987462367712e0" z3="3.746767460190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242047480064e0" y3="6.384681954796e0" z3="3.940894379788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477890551171e0" y3="7.117419415029e0" z3="3.287425504460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932840440809e0" y3="4.294260060821e0" z3="2.473151381002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716163655357e0" y3="4.988429789474e0" z3="3.846076018183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732976256269e0" y3="6.409528503443e0" z3="3.144015515554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930250291859e0" y3="7.080408658622e0" z3="8.468543961312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382345905273e0" y3="4.245694776904e0" z3="2.762833262485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147372984991e0" y3="4.971935094389e0" z3="2.692996453765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166729516062e0" y3="6.393639344126e0" z3="1.719411081776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389160129944e0" y3="7.061679105878e0" z3="6.306193199587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844198555915e0" y3="4.259189625458e0" z3="4.252928204619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613793048306e0" y3="4.961978870455e0" z3="3.629020966156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610574511973e0" y3="6.366743668530e0" z3="2.336799580909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847890545943e0" y3="7.056510264049e0" z3="1.701895303467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228827586253e1" y3="4.258201609176e0" z3="3.792961405562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106976683929e1" y3="4.971913240553e0" z3="4.579945050808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105395239861e1" y3="6.389648676616e0" z3="3.537263310015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229780100728e1" y3="7.116574400901e0" z3="3.216000145959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475084811901e1" y3="4.304837828082e0" z3="2.525403890294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353274063299e1" y3="4.987119343676e0" z3="3.642457264122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352904045387e1" y3="6.396673084960e0" z3="4.121054649730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475904569526e1" y3="7.099225530745e0" z3="3.502759363433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721599193938e1" y3="4.267142655896e0" z3="1.838610291965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598063114540e1" y3="4.987347702300e0" z3="2.556045011946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596636389797e1" y3="6.388026224694e0" z3="2.720575017774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716726941525e1" y3="7.120590492639e0" z3="-8.636732862143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966996648021e1" y3="4.276060726583e0" z3="1.771047427514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843037477480e1" y3="4.942415786667e0" z3="1.704121286484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846315338992e1" y3="6.370754627185e0" z3="-1.002670560097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968714622307e1" y3="7.105293422348e0" z3="1.696453713526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.619270214111e-2" y3="8.492680412521e0" z3="2.118393916171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226760152421e0" y3="9.214342586327e0" z3="2.034415509871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229123649091e0" y3="1.064801137236e1" z3="1.971618874546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153096629398e-2" y3="1.136740503579e1" z3="1.044633008473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459294353963e0" y3="8.482383901182e0" z3="1.613951880721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219467011261e0" y3="9.180876460507e0" z3="-6.946692062582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243260642779e0" y3="1.066165544259e1" z3="-1.503381554652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504608486237e0" y3="1.136123367902e1" z3="1.483842591364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909593642812e0" y3="8.483822742073e0" z3="-3.264766031822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651241345816e0" y3="9.233587638770e0" z3="-1.964435896556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702915381474e0" y3="1.066474091531e1" z3="1.120921706038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927539425361e0" y3="1.134738382771e1" z3="2.689027599428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418896500342e0" y3="8.493379690695e0" z3="-2.175556085154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164886543561e0" y3="9.262427178747e0" z3="-3.287024584215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161196318189e0" y3="1.065908343482e1" z3="1.192008936495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373972956823e0" y3="1.132878470201e1" z3="2.795909283126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838272333977e0" y3="8.477188323709e0" z3="-1.799448944499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627602399047e0" y3="9.235368958885e0" z3="6.795566189168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620899663109e0" y3="1.060462732053e1" z3="1.943299497156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861285093323e0" y3="1.132922256718e1" z3="2.265411067191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231794346168e1" y3="8.467785390305e0" z3="4.683492933867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111361999295e1" y3="9.222557603974e0" z3="-2.656678685681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108716409954e1" y3="1.065981667636e1" z3="4.715596448481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228702177008e1" y3="1.135967578551e1" z3="1.471912230116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478879476236e1" y3="8.500732980998e0" z3="1.199949022098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355518936656e1" y3="9.149121067786e0" z3="-2.121390016162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353564919379e1" y3="1.070045404397e1" z3="-2.060487484199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477657329649e1" y3="1.138372554968e1" z3="6.989080744446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720951014618e1" y3="8.552789868882e0" z3="1.445258224879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598076458335e1" y3="9.237075041804e0" z3="1.128170334917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598718582930e1" y3="1.066478366893e1" z3="7.286079809952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722558142078e1" y3="1.133476628801e1" z3="1.455679231137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966106796831e1" y3="8.507250117476e0" z3="1.971101794587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842516295416e1" y3="9.222885214804e0" z3="2.075803977194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842945429078e1" y3="1.064585985079e1" z3="2.554381677837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967298189783e1" y3="1.135560951461e1" z3="2.647624646138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.668105948713e-4" y3="1.274737760162e1" z3="9.109064828829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202344133978e0" y3="1.348615900730e1" z3="1.896734677935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219028415514e0" y3="1.488670913852e1" z3="5.013314042245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.343956539398e-3" y3="1.560104057661e1" z3="-3.482336271484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501737139969e0" y3="1.275446774368e1" z3="2.389764051336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269073243953e0" y3="1.342912502622e1" z3="-1.577296137062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287723117975e0" y3="1.489166261455e1" z3="-3.315352250307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495268170792e0" y3="1.561489275577e1" z3="6.043891398464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921228913972e0" y3="1.276126612424e1" z3="4.220876737723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696992033538e0" y3="1.347072267312e1" z3="3.486176468548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687967934828e0" y3="1.490279980250e1" z3="2.629660231822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921407393815e0" y3="1.560254979983e1" z3="2.708658798052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384069633100e0" y3="1.275331459735e1" z3="4.106962128992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157410133180e0" y3="1.346775473826e1" z3="4.317029533053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160913598429e0" y3="1.488115921966e1" z3="3.200160883796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383251013105e0" y3="1.555406026155e1" z3="1.601813256935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855830976510e0" y3="1.273969810845e1" z3="3.090769169468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608159603985e0" y3="1.345828760429e1" z3="3.339654514035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589660493107e0" y3="1.485545353540e1" z3="1.813616153820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818129179835e0" y3="1.557303802158e1" z3="-1.798757892310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230049410502e1" y3="1.275407727550e1" z3="3.517064984185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107180102451e1" y3="1.342959968566e1" z3="3.039934917818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110116413554e1" y3="1.483622703033e1" z3="-6.892569238648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234113911070e1" y3="1.557437270569e1" z3="5.929471623775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473433108513e1" y3="1.278256899725e1" z3="2.130815003294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353393913427e1" y3="1.347746754758e1" z3="3.153166682319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353012026695e1" y3="1.490848224118e1" z3="2.276922891668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477925912925e1" y3="1.563655572165e1" z3="2.373410269770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725491428761e1" y3="1.276836196204e1" z3="-7.863060715525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596589923555e1" y3="1.351721764311e1" z3="-4.124779136383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600208753835e1" y3="1.494323486176e1" z3="2.426451824949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722529441176e1" y3="1.562081689346e1" z3="2.767231938790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968100859731e1" y3="1.277978788969e1" z3="2.796068135052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847823634770e1" y3="1.349795617377e1" z3="2.114887536000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846735669915e1" y3="1.489639767171e1" z3="2.469954072655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969397701734e1" y3="1.560170383100e1" z3="1.890196598694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.206968770322e-3" y3="1.707911993843e1" z3="-2.055644005236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227763679618e0" y3="1.775217107781e1" z3="1.784214962124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214158547092e0" y3="1.916201568910e1" z3="2.453567905543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.994395164329e-2" y3="1.985932555045e1" z3="1.879161186492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477591758168e0" y3="1.701926179441e1" z3="1.400052284277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269778329217e0" y3="1.775772373329e1" z3="5.824660909979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262538957344e0" y3="1.913877123964e1" z3="1.830184672790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500422668276e0" y3="1.985240766974e1" z3="2.340082647806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905242598473e0" y3="1.700239252735e1" z3="1.762427659168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706467401051e0" y3="1.772122584639e1" z3="2.454517684007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713838910353e0" y3="1.914641767880e1" z3="2.461025143301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942090086405e0" y3="1.986377580848e1" z3="1.828393324185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403927962977e0" y3="1.697641720630e1" z3="-2.007767654093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120618311910e0" y3="1.772835255907e1" z3="-1.503986849955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156589239844e0" y3="1.916508205094e1" z3="8.809033890765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377192171212e0" y3="1.984149940217e1" z3="7.609741889535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849845190302e0" y3="1.703264034490e1" z3="-1.212202151799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640932267148e0" y3="1.773073057241e1" z3="8.258489307041e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626849875371e0" y3="1.912691270917e1" z3="5.925241044702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855858051258e0" y3="1.982949435195e1" z3="1.305015079481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229943999049e1" y3="1.698870707900e1" z3="-2.778078352241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105946164004e1" y3="1.772066626802e1" z3="-2.457751670184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108018431965e1" y3="1.912244020650e1" z3="1.005844621383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231330438376e1" y3="1.984564827292e1" z3="1.394851348753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479984805640e1" y3="1.702918943500e1" z3="1.399254771828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358218312645e1" y3="1.774737594924e1" z3="-2.193231954354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354375330636e1" y3="1.917894108627e1" z3="4.233477840434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475716654480e1" y3="1.987430879241e1" z3="5.183066945663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723106413696e1" y3="1.703379862095e1" z3="3.115001394547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600820205590e1" y3="1.773927818447e1" z3="2.160425039995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600671887639e1" y3="1.915657573952e1" z3="8.638405395234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721853580732e1" y3="1.983133907452e1" z3="6.774608193921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969156896105e1" y3="1.703655368057e1" z3="2.390850355538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845917946791e1" y3="1.774038857859e1" z3="3.171607439721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845039626436e1" y3="1.915258559358e1" z3="2.346899972855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967553984580e1" y3="1.987406556679e1" z3="2.131325716708e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.120443402761e-1" y3="1.643555324818e1" z3="-1.523621243893e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707296021961e0" y3="1.731474345807e1" z3="-1.431893529342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299419486673e1" y3="1.735771836402e1" z3="-1.501877106867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.408640262663e0" y3="1.403094405646e1" z3="-1.487809961183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046381243551e1" y3="1.508547867100e1" z3="-1.389530081780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659925378621e1" y3="1.316773238726e1" z3="-1.314155803415e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.247824875002e0" y3="9.886600700552e0" z3="-1.377320771737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.893977374165e0" y3="8.934778880398e0" z3="-1.534688750897e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352590819899e1" y3="9.937812409247e0" z3="-1.425621181692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146003263191e0" y3="8.814521506503e0" z3="-1.512441329716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043841751818e1" y3="8.805655998038e0" z3="-1.482817068310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778471143154e1" y3="6.715714274390e0" z3="-1.342369480592e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.853313470360e0" y3="2.571437232892e0" z3="-1.455257367766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504037247074e0" y3="2.589608002980e0" z3="-1.412807141039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405799379811e1" y3="2.559548789375e0" z3="-1.352948856489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299110483022e0" y3="1.465475862066e0" z3="-1.394716284736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.692711123677e0" y3="1.501769587713e0" z3="-1.382005431649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661240166146e1" y3="3.382205788780e-1" z3="-1.511684042427e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.024,.0609;-1.1923,.6874,-.0076;-1.168,2.1301,-.2623;.0299,2.8915,.0671;2.5091,-.0115,.121;1.2664,.6818,-.1776;1.2746,2.1834,-.1082;2.5084,2.8699,.2137;4.9425,.0104,.1195;3.7039,.7154,.0971;3.6806,2.1402,.108;4.9006,2.885,-.1126;7.3674,-.0218,.0239;6.1737,.6848,-.0047;6.1956,2.1335,-.2271;7.3925,2.8727,.1141;9.875,-.0217,.1194;8.6324,.6817,-.1768;8.6421,2.1804,-.0737;9.8621,2.8573,.3025;12.3007,-.0117,.2322;11.0606,.6973,.2108;11.0591,2.14,.287;12.2698,2.8618,.2793;14.7222,.0134,.0134;13.5172,.6885,.1318;13.4827,2.1367,-.0796;14.7563,2.8926,-.0873;17.2482,-.0161,-.2483;15.9497,.7439,-.2887;15.9992,2.1618,.0229;17.1936,2.8311,.1319;19.6946,.0167,.0865;18.4658,.7337,.0113;18.4232,2.1091,.0574;19.6459,2.8633,-.1519;.0147,4.2528,.2616;-1.2323,4.9643,.2651;-1.2282,6.3916,.3192;-.0015,7.0979,.3525;2.493,4.283,.359;1.2522,4.9875,.3747;1.242,6.3847,.3941;2.4779,7.1174,.3287;4.9328,4.2943,.2473;3.7162,4.9884,.3846;3.733,6.4095,.3144;4.9303,7.0804,.0847;7.3823,4.2457,.2763;6.1474,4.9719,.2693;6.1667,6.3936,.1719;7.3892,7.0617,.0631;9.8442,4.2592,.4253;8.6138,4.962,.3629;8.6106,6.3667,.2337;9.8479,7.0565,.1702;12.2883,4.2582,.3793;11.0698,4.9719,.458;11.054,6.3896,.3537;12.2978,7.1166,.3216;14.7508,4.3048,.2525;13.5327,4.9871,.3642;13.529,6.3967,.4121;14.759,7.0992,.3503;17.216,4.2671,.1839;15.9806,4.9873,.2556;15.9664,6.388,.2721;17.1673,7.1206,-.0864;19.67,4.2761,.1771;18.4304,4.9424,.1704;18.4632,6.3708,-.1003;19.6871,7.1053,.1696;-.0262,8.4927,.2118;-1.2268,9.2143,.2034;-1.2291,10.648,.1972;-.0115,11.3674,.1045;2.4593,8.4824,.1614;1.2195,9.1809,-.0695;1.2433,10.6617,-.1503;2.5046,11.3612,.1484;4.9096,8.4838,-.3265;3.6512,9.2336,-.1964;3.7029,10.6647,.1121;4.9275,11.3474,.2689;7.4189,8.4934,-.2176;6.1649,9.2624,-.3287;6.1612,10.6591,.1192;7.374,11.3288,.2796;9.8383,8.4772,-.1799;8.6276,9.2354,.068;8.6209,10.6046,.1943;9.8613,11.3292,.2265;12.3179,8.4678,.0468;11.1136,9.2226,-.2657;11.0872,10.6598,.0472;12.287,11.3597,.1472;14.7888,8.5007,.12;13.5552,9.1491,-.2121;13.5356,10.7005,-.206;14.7766,11.3837,.0699;17.2095,8.5528,.1445;15.9808,9.2371,.1128;15.9872,10.6648,.0729;17.2256,11.3348,.1456;19.6611,8.5073,.1971;18.4252,9.2229,.2076;18.4295,10.6459,.2554;19.673,11.3556,.2648;-.0006,12.7474,.0911;-1.2023,13.4862,.1897;-1.219,14.8867,.0501;-.0093,15.601,-.3482;2.5017,12.7545,.239;1.2691,13.4291,-.1577;1.2877,14.8917,-.3315;2.4953,15.6149,.0604;4.9212,12.7613,.4221;3.697,13.4707,.3486;3.688,14.9028,.263;4.9214,15.6025,.2709;7.3841,12.7533,.4107;6.1574,13.4678,.4317;6.1609,14.8812,.32;7.3833,15.5541,.1602;9.8558,12.7397,.3091;8.6082,13.4583,.334;8.5897,14.8555,.1814;9.8181,15.573,-.1799;12.3005,12.7541,.3517;11.0718,13.4296,.304;11.1012,14.8362,-.0689;12.3411,15.5744,.0593;14.7343,12.7826,.2131;13.5339,13.4775,.3153;13.5301,14.9085,.2277;14.7793,15.6366,.2373;17.2549,12.7684,-.0786;15.9659,13.5172,-.0412;16.0021,14.9432,.2426;17.2253,15.6208,.2767;19.681,12.7798,.2796;18.4782,13.498,.2115;18.4674,14.8964,.247;19.694,15.6017,.189;.0062,17.0791,-.2056;-1.2278,17.7522,.1784;-1.2142,19.162,.2454;.0199,19.8593,.1879;2.4776,17.0193,.14;1.2698,17.7577,.0582;1.2625,19.1388,.183;2.5004,19.8524,.234;4.9052,17.0024,.1762;3.7065,17.7212,.2455;3.7138,19.1464,.2461;4.9421,19.8638,.1828;7.4039,16.9764,-.2008;6.1206,17.7284,-.1504;6.1566,19.1651,.0881;7.3772,19.8415,.0761;9.8498,17.0326,-.0121;8.6409,17.7307,.0083;8.6268,19.1269,.0593;9.8559,19.8295,.1305;12.2994,16.9887,-.2778;11.0595,17.7207,-.0246;11.0802,19.1224,.1006;12.3133,19.8456,.1395;14.7998,17.0292,.1399;13.5822,17.7474,-.2193;13.5438,19.1789,.0423;14.7572,19.8743,.0518;17.2311,17.0338,.3115;16.0082,17.7393,.216;16.0067,19.1566,.0864;17.2185,19.8313,.0677;19.6916,17.0366,.2391;18.4592,17.7404,.3172;18.4504,19.1526,.2347;19.6755,19.8741,.2131;-.112,16.4356,-1.5236;6.7073,17.3147,-1.4319;12.9942,17.3577,-1.5019;1.4086,14.0309,-1.4878;10.4638,15.0855,-1.3895;16.5993,13.1677,-1.3142;1.2478,9.8866,-1.3773;6.894,8.9348,-1.5347;13.5259,9.9378,-1.4256;4.146,8.8145,-1.5124;10.4384,8.8057,-1.4828;17.7847,6.7157,-1.3424;-1.8533,2.5714,-1.4553;5.504,2.5896,-1.4128;14.058,2.5595,-1.3529;1.2991,1.4655,-1.3947;8.6927,1.5018,-1.382;16.6124,.3382,-1.5117;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35891.9209506</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35788.4646821</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5049389</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-41209.9631571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35364.7410136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-5.5768764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.1588005</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.4214110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3228539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.8430661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35799.1157435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2106870</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35828.1731002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35805.9448192</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1934850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35830.3659954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35812.4385474</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1581596</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35832.3048699</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35816.6057932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1432701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.4066100</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35837.1829334</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0652561</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.0968850</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.2925008</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0513625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2104825</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0457648</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0452765</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.3716447</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.9708630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0403031</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1767354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1209478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0343080</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3946489</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5276295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304634</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3687830</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4467843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300093</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3246361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3461243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302905</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3695763</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4006982</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4061492</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4530274</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4059585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4425317</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3942158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4086109</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300990</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3910284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3955820</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301036</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3940477</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3985076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300826</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.397118</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.473418759941e-2 4.528423332909e-2 1.215371550094e-2 9.399384488527e-2 2.713043949223e-3 -4.772509816526e-3 2.308735950348e-2 3.254273243656e-2 2.372523620035e-2 6.347968958581e-3 -2.318618099250e-1 -3.087068301283e-2 8.319910462860e-2 9.819152619262e-3 1.235683971941e-2 2.360313214504e-2 -5.428762660437e-2 2.651491975031e-2 -2.315848705304e-2 1.150708143726e-1 -6.309403920234e-3 2.501418741600e-2 -3.331156195156e-2 -1.271481436362e-2 1.213270068087e-1 -3.555942631746e-2 -2.241852372185e-2 -8.553296837937e-2 6.625290859517e-2 -4.042744695429e-2 8.554972348983e-3 -2.408929391433e-2 -2.735044986578e-2 6.324684971618e-3 1.653428141759e-2 2.453996235488e-2 9.051701696454e-2 6.615037461978e-2 -1.319996287101e-2 -9.337042181512e-2 -3.200824428018e-2 1.513879216409e-2 5.200018540596e-2 3.056089022352e-2 -9.369584093240e-2 6.740120985288e-2 4.881066305286e-3 -5.475451745853e-2 -2.501965503763e-2 8.887687144573e-2 
-1.538650856123e-2 2.075645982416e-2 4.361820935593e-2 -1.808118876070e-1 -1.098085113145e-1 2.747965410936e-3 8.518506133453e-2 8.411219223540e-2 -7.005875093261e-2 5.178316996779e-2 -6.978457544962e-2 -2.131264180268e-3 -3.380064983265e-2 5.634845630705e-2 4.993717016050e-3 2.823847220512e-2 1.218091175376e-1 -3.548619646173e-3 -2.202934946637e-2 -8.042093948899e-2 -4.951902586586e-3 3.497082805529e-2 2.663063574189e-2 -1.288598820792e-1 -1.033742903767e-2 -6.260339155114e-2 1.770620355917e-2 2.685041829673e-3 -2.532923248139e-2 2.815114126762e-2 1.161415107533e-2 3.988789340880e-2 3.500715475818e-3 -2.394321827327e-3 -1.014516028049e-1 -6.466452269749e-2 -1.373302942844e-2 4.577141888176e-2 3.234484727311e-2 -5.486601778686e-3 -1.265325213962e-2 9.031352964239e-3 -5.028130433407e-2 -3.727817357954e-2 -1.714187318288e-2 -4.763231028776e-2 -1.489976115084e-2 -2.765408839664e-2 -1.462188922593e-2 3.768036180540e-2 1.514750393103e-1 -3.067380813698e-2 4.252610377082e-2 -8.876026730157e-2 -7.434923334082e-2 
-4.913923496977e-2 -4.657238981525e-2 -5.254636624632e-2 -2.142303879427e-2 9.161382273948e-2 2.015654203892e-2 -1.142652242334e-1 -4.538723708457e-2 4.490384159309e-3 4.824359804339e-2 1.273163426435e-2 9.482813012284e-2 4.507668070056e-2 4.993467607096e-3 2.335291106262e-2 -5.429698392701e-2 -5.873357569387e-2 2.545016817826e-2 6.746153209156e-2 2.813940845575e-2 9.252358352989e-3 -4.382816141411e-2 -3.192901561198e-2 1.839074900399e-2 -1.772835970360e-2 -4.028893141736e-2 1.473534061987e-2 6.521362584282e-3 -5.382149907421e-2 1.080564979220e-2 6.592830596394e-4 4.184174970501e-2 -7.562759037756e-3 -9.172878473592e-2 2.359116061707e-2 -1.629623351039e-2 1.156582859290e-2 5.918722973098e-2 -3.149717668865e-2 -2.159595111194e-2 -5.933747883706e-2 -5.360286874589e-2 7.348196163185e-2 7.294252540581e-3 -5.717199304572e-3 -5.807604902693e-2 -9.885435636982e-2 4.823658588741e-2 7.679891726840e-3 1.052879606417e-2 -6.901958625303e-3 7.852918408240e-3 8.399886629711e-2 8.132269973106e-3 2.237190267488e-2 
4.266173482078e-2 4.382473181146e-2 3.967451079042e-2 -5.735246965027e-2 1.614637975058e-2 1.327729868900e-2 5.299526178949e-2 3.583706343098e-2 4.004668084464e-2 -1.567728919113e-2 7.362913672882e-2 -3.443583808070e-2 -8.401439561377e-3 5.084448160230e-2 -1.622967287641e-2 2.714816392741e-2 5.447951682339e-2 -6.018355884956e-2 3.762239472431e-2 -2.052091959864e-2 -7.612276072627e-2 2.011197700547e-3 8.915445458935e-3 3.571386532750e-2 -3.063809782048e-2 4.449376152116e-2 4.428703354349e-2 -6.536499388599e-3 2.597835335349e-2 6.698572396351e-2 2.515942963800e-2 1.700281968953e-3 5.811748174229e-2 -2.097546169408e-2 -1.648078952616e-2 -1.499368600390e-2 1.488714721369e-2 -3.194608560325e-2 5.942836842679e-3 5.696809295291e-2 -5.385884193705e-2 -8.336660588345e-3 -6.387709860541e-2 4.587491489251e-3 1.391199916765e-1 2.212967547045e-2 -3.293049443501e-2 -7.046393646022e-2 2.918813995307e-2 3.553063602733e-2 2.967635445915e-2 1.771204017820e-2 -1.221885544739e-2 -7.076137671504e-2 -3.042419257881e-2 
4.325410376876e-2 4.999775317843e-2 -7.561322405707e-2 2.620960082886e-2 -1.132035283944e-1 3.533873471962e-2 6.389514986542e-2 3.971664501851e-2 -1.805100854733e-2 2.975796626476e-2 -8.927275878868e-2 1.400704565707e-1 -1.145855053158e-2 -3.456857671487e-2 1.080254894124e-2 6.594496288392e-2 -8.401360108737e-2 -1.982518480137e-2 1.174308962326e-2 8.490135892743e-2 3.261407397058e-2 -2.326675895619e-2 -9.998120546381e-2 2.750331396654e-2 1.502662035788e-2 1.685986951380e-2 -5.245123855869e-2 5.607688017575e-2 -6.569488991215e-3 -1.149687017681e-2 1.206536935575e-2 -2.162147407766e-2 -5.726750505839e-2 -2.959079193221e-2 -4.870440473529e-2 -1.503870144799e-2 -2.562546256927e-2 5.066334682765e-3 5.165858272147e-2 -2.372469194721e-2 -3.530433971839e-2 -4.444475295291e-2 1.286974706065e-2 1.152782020444e-1 8.904998192455e-2 -8.680900752623e-3 -1.060449389823e-1 -5.512424909536e-2 -4.614387263105e-2 -6.120757519931e-2 -5.248150007937e-2 2.129824824102e-2 1.426374885039e-2 6.615261964255e-3 -4.514563000563e-3 
-2.660466316173e-2 7.462954344696e-2 -1.544880653486e-3 6.580034680811e-2 -1.269507941718e-1 2.341527713488e-2 1.612885247360e-2 -2.632092515762e-2 -4.708036991234e-2 1.345789286013e-2 7.285824210108e-2 -2.505743166997e-2 -1.008308625815e-1 2.923980788108e-2 4.243500311369e-2 1.031767043448e-1 -6.060627902749e-2 -7.101354925666e-2 -3.722541288430e-2 -2.759712493013e-2 3.154850083934e-2 3.546440361718e-2 1.009524374531e-2 8.201980345681e-3 -1.731519268861e-2 4.747951919239e-2 4.030885136316e-2 5.183767623476e-3 -6.332421210503e-2 -1.013801238734e-2 -1.599559964133e-2 -3.821508739050e-2 4.021963307624e-3 5.878577893944e-2 -2.883638476561e-2 3.060304067224e-3 -8.451092628227e-2 5.396853240147e-2 -1.867670359413e-2 -2.312473963899e-2 -8.368915926376e-2 1.653888854460e-2 1.011226940129e-1 9.427710212873e-3 4.385380359639e-2 -1.242812653681e-2 4.241430309871e-2 4.447054296441e-3 1.289285764763e-1 2.285196956531e-2 -9.199778295947e-3 -3.184276795474e-2 -7.944437752040e-3 3.461388318490e-3 6.973238887824e-2 
-4.180001004627e-2 -4.091135195765e-2 -2.255816853962e-2 1.565849634348e-2 -9.478655604319e-3 -7.139624021248e-4 4.278412901318e-2 1.265796861319e-2 1.048461972832e-2 9.058970861748e-2 6.145273336114e-3 -1.133838799551e-1 -4.605841796878e-2 -5.995489569442e-2 1.053844727740e-2 -1.571229176689e-2 4.647239453683e-2 -4.648328128224e-2 -1.067949054943e-2 1.402022901563e-1 2.100596550051e-2 5.474082102593e-2 -9.226150409398e-5 9.261483448054e-2 -2.631876005510e-2 -1.779994888161e-2 3.352761753398e-2 -2.318252788565e-2 -5.620130453781e-2 8.340321343745e-2 4.141487961813e-2 -1.132793615725e-2 -3.957940033213e-2 1.044826048261e-1 2.921182475749e-2 -4.630965181942e-2 -3.978963523589e-2 -1.976963022218e-2 6.361819943081e-2 -1.212385770455e-2 -5.635881642574e-3 -5.159844236396e-2 3.887364137428e-2 1.496477602342e-2 -1.678848189432e-2 6.222238520261e-2 -1.893454496511e-3 -1.260042100407e-1 -6.794979968132e-2 6.222876190484e-3 1.007427375560e-2 3.159987608488e-2 -8.982011991724e-3 -2.513944314709e-2 -5.142894606498e-2 
1.509976772672e-2 7.491623303059e-2 2.497566349290e-2 -7.731071507098e-2 -5.626060808518e-2 -7.658117126776e-2 -6.162496899107e-2 1.008247760721e-1 1.196369484981e-1 -4.160805432233e-2 -4.452769248201e-2 -4.038193936053e-2 -2.938789808549e-3 -1.091807071068e-2 -6.405555258171e-2 -3.516347121397e-3 2.483050956014e-3 -7.718500577918e-3 -2.234609504275e-2 7.337861022664e-2 -3.489618386909e-2 1.171903515031e-2 -2.510557651655e-2 9.992892005364e-2 -5.883707054499e-3 4.767371180882e-2 -1.079776790053e-1 1.354889999201e-3 -1.752125939379e-2 4.830302763618e-2 3.795061334037e-2 1.763449856004e-2 6.146277937837e-2 -1.209353540373e-2 -2.701724536191e-2 3.726017020292e-2 3.937346920039e-3 2.851794699312e-3 -1.592925720532e-1 1.288026964659e-2 4.048205426426e-2 -9.296212098461e-2 -3.552772742400e-2 2.989365579956e-2 7.993815438946e-2 1.527183078675e-2 -1.487565167421e-1 -3.996351297335e-2 -1.971053783973e-3 9.347620995702e-2 -2.136805848328e-2 6.319902107541e-3 -4.809349922423e-2 -1.155652723410e-2 4.887487258236e-2 
1.376757375564e-1 1.199187303067e-1 1.245443319862e-2 -7.176829021666e-2 -4.698266940245e-2 1.980815408578e-2 7.868035185566e-2 -3.564348992865e-2 -7.035640006432e-3 1.369014040364e-2 -4.520152008229e-2 2.680605902739e-2 -3.838157056324e-2 8.139036892305e-2 2.456822265725e-2 -1.940398864549e-2 -7.596791488242e-2 -3.314687078220e-3 -5.680861824333e-2 6.584128479177e-2 1.773601974602e-2 5.647025146716e-2 -1.736198090618e-1 7.692312697428e-2 -5.016999262230e-2 7.737154855603e-2 -8.414767486093e-3 8.087738092556e-2 -3.223885753193e-2 -3.657858546096e-2 -8.321113980954e-2 5.793189774093e-2 3.533653952545e-2 -1.629275342155e-2 -5.327119946197e-3 1.916571507745e-2 6.145246779211e-2 2.425771429357e-2 4.659205838447e-2 7.450771987072e-2 -9.099301513894e-2 -7.148725297920e-3 1.449141300866e-2 -6.246191412361e-3 1.145142814081e-2 -1.424360955476e-2 -5.948270831167e-2 -2.969804902763e-3 -5.498503449005e-2 -2.693478134426e-3 -8.793913515286e-3 -1.248986497124e-2 -7.590361276955e-3 3.640276812184e-2 -3.912680676720e-3 
3.944581149894e-2 3.178844947509e-2 5.407785145763e-2 3.697061901167e-2 3.191663867641e-2 1.432176322193e-2 1.755027925925e-2 -1.440711128962e-2 1.338819837082e-3 -6.990927004380e-2 -2.732152855871e-3 -6.650088133392e-2 7.809427440778e-2 -2.884199089884e-2 -1.142601828092e-1 4.536865752781e-2 -1.229363511568e-2 3.605237909594e-2 -4.656250911220e-2 4.312703019081e-2 7.198795724441e-2 -2.734541306652e-2 -7.994305012566e-3 -4.350900359334e-2 -3.855689584735e-2 -3.027358869169e-2 4.469769592667e-2 2.040934421776e-2 3.139342751726e-2 -7.364743486864e-2 -4.861893518452e-2 7.254863850669e-2 2.216799689776e-4 6.813379804634e-2 3.627269868651e-3 4.869709832511e-2 5.730194879510e-2 -4.992094475826e-3 -1.135826610062e-1 -4.596193871041e-2 3.967705648068e-3 5.797884873790e-2 1.573613338766e-1 -1.602999969566e-2 -6.033406241284e-2 -7.245430175019e-2 2.984626259882e-2 6.607613019797e-2 -7.667046605911e-2 1.539626717739e-2 -1.462882624658e-2 4.623180865574e-2 -3.909143390643e-2 -6.219508608169e-5 -2.247472603139e-2 
5.822446713996e-2 3.091698264222e-2 8.404202206800e-3 -2.293299980580e-2 5.804568244756e-3 -4.744130240346e-3 -2.110751975405e-1 -6.092136876474e-2 -1.679990365892e-2 7.010699604206e-2 -6.319902904636e-2 1.261137069674e-1 -1.748293915992e-2 -5.855166014739e-2 3.096057454025e-3 -3.979385190428e-2 1.646198129390e-2 9.316409207151e-3 -1.371604046158e-2 -8.396478565826e-4 -2.018986088749e-2 -3.981972014449e-2 -3.794411982015e-2 1.160969994238e-2 -1.125721363308e-1 2.288193078091e-2 -3.392692220152e-3 -5.256634188607e-2 6.910346479080e-2 1.308011138999e-2 7.774500668157e-3 -1.254064961344e-2 3.689634995288e-2 -4.379569200818e-2 -2.906185483370e-2 2.073071026568e-2 -2.472787183745e-2 -7.634773099583e-3 1.017095902473e-1 -1.294756374960e-2 -1.011547755969e-3 5.394259749180e-2 -3.960667572743e-2 -2.540012628757e-3 -9.016637924489e-2 8.345859109625e-2 -9.963442738359e-3 -5.206879234734e-2 6.967190875950e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.732315854492e-2 -9.047596040596e-3 -5.585393057422e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.318618099250e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.332282385833e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.318618099250e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017989629568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932381413986e-1 5.098589097199e-1 4.602771667861e-1 7.593135885453e-1 4.545408452372e-1 5.064187023880e-1 1.808770544954e-1 4.895030223031e-1 4.936008115706e-2 3.336432004404e-2 4.775161082999e-3 3.055978869142e-2 4.590284771900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019094639434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979188624642e-1 5.065644025013e-1 4.647736003259e-1 7.595481922464e-1 4.558837592926e-1 4.771105421086e-1 1.836785430078e-1 5.113904940243e-1 4.597946582023e-2 2.667971980024e-2 5.180543241125e-3 3.532638264214e-2 4.906013195953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990656902523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865859198671e-1 5.877044711164e-1 3.901448637240e-1 5.878788769220e-1 3.927740877852e-1 5.414229223768e-1 3.015324332027e-1 5.124402183613e-1 5.091136373965e-2 6.340202764585e-2 5.963821684631e-2 5.978472079311e-2 5.643678014228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033720534887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132331865991e-1 4.997928490532e-1 4.608987802489e-1 7.640828952555e-1 4.864157707208e-1 5.046146798662e-1 1.849005367568e-1 4.601452601891e-1 4.910489274993e-2 3.040090342645e-2 9.579318322919e-3 2.544792903631e-2 4.510353266182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013877526630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943301620920e-1 5.097056515642e-1 4.516863451822e-1 7.622327199049e-1 4.612042414825e-1 5.068115157378e-1 1.820166380899e-1 4.853352954079e-1 4.789377157029e-2 3.210534523236e-2 5.257941494898e-3 2.858616410053e-2 4.671173477050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993633091670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947475183558e-1 5.843623125621e-1 3.947250949739e-1 5.913728589643e-1 3.952461521129e-1 4.986833008280e-1 2.924177325721e-1 5.563914458572e-1 5.666926682915e-2 5.734326423780e-2 6.006279736509e-2 6.219022805555e-2 4.942111895619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978513476268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945685610422e-1 5.859565487129e-1 3.947924780060e-1 5.803510181197e-1 3.868430075966e-1 5.075217733385e-1 2.856692620789e-1 5.624433774581e-1 5.311520800375e-2 5.045482364441e-2 6.430540217569e-2 6.318709342209e-2 4.930492266861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019138890828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891321338492e-1 5.113239349361e-1 4.562750033166e-1 7.651549985695e-1 4.634507597304e-1 4.995461210979e-1 1.857936749083e-1 4.845739475708e-1 4.768450182197e-2 3.284092545269e-2 5.955527685822e-3 3.008882453599e-2 4.731853735329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989707695364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767427258949e-1 5.195132433488e-1 4.512915880411e-1 7.546580325760e-1 4.337778850278e-1 5.018986251684e-1 1.774642943334e-1 5.113106091368e-1 4.762020575444e-2 3.186211071096e-2 2.662669539221e-3 3.398414363971e-2 4.692156219250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996835990490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745560307589e-1 5.210880131852e-1 4.415170980358e-1 7.502226427584e-1 4.506805679509e-1 5.055588160084e-1 1.809069228345e-1 5.045435833704e-1 4.654895283066e-2 3.504421710329e-2 3.125754696242e-3 3.444779825806e-2 4.859559269889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007523747640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924719507752e-1 5.116930519149e-1 4.304734512456e-1 7.460157623626e-1 4.741060758642e-1 5.149371080680e-1 1.874997487521e-1 4.848162924714e-1 4.636339577780e-2 3.487966483252e-2 6.334129565166e-3 2.872041379315e-2 4.921270221727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974862663897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915750065653e-1 5.855548381001e-1 3.972700625716e-1 5.727898657988e-1 3.835278575128e-1 5.456991394622e-1 2.943292046722e-1 5.254915915912e-1 4.944333640604e-2 5.842751444584e-2 6.712096025194e-2 5.219112239147e-2 5.144216412739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020091797905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954686425702e-1 5.080235148965e-1 4.593001061187e-1 7.686843439889e-1 4.528870329538e-1 5.031314051899e-1 1.782551742595e-1 4.921300968933e-1 4.875522939987e-2 3.284515621253e-2 3.738043424771e-3 2.998863185778e-2 4.688442013968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019099807066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975705070351e-1 5.070332646369e-1 4.627704669918e-1 7.566055557048e-1 4.594164478058e-1 4.798600442874e-1 1.835085153916e-1 5.099833578224e-1 4.529009209945e-2 2.722629033040e-2 4.823314725034e-3 3.586544069590e-2 4.914650953893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990366771275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882711990880e-1 5.861771951289e-1 3.852871497723e-1 5.914219315940e-1 3.950943016720e-1 5.437524417257e-1 3.005806605509e-1 5.108284422392e-1 5.092646650653e-2 6.244422943701e-2 5.918666927875e-2 5.936629047787e-2 5.702979380431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037530354227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112872866880e-1 5.010426264637e-1 4.643674301080e-1 7.708958651583e-1 4.841798284460e-1 4.991810895568e-1 1.843810471607e-1 4.620146940148e-1 4.868787924632e-2 3.014653159235e-2 9.467319297350e-3 2.573998518502e-2 4.613877131008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014507389068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942314365423e-1 5.096847754999e-1 4.550970009587e-1 7.608435389467e-1 4.636273213990e-1 5.046989448596e-1 1.808799658289e-1 4.839986697498e-1 4.761611385114e-2 3.308599298422e-2 5.105162730548e-3 2.876932974805e-2 4.686913596968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985488497244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960345129805e-1 5.844935842329e-1 3.883730566428e-1 5.978056930302e-1 3.950183246119e-1 5.016844940942e-1 2.873385743932e-1 5.538563160200e-1 5.709243798259e-2 5.755872556276e-2 5.669991434491e-2 5.998102333273e-2 4.955184001481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978532102170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897706138341e-1 5.878279312718e-1 3.989387476155e-1 5.668066091269e-1 3.875517267568e-1 5.073131081407e-1 2.941010081236e-1 5.635597353956e-1 5.205038388025e-2 4.871023508566e-2 6.839526301127e-2 6.470186846913e-2 4.880487145866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012081254364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873749957425e-1 5.125740626127e-1 4.564221824997e-1 7.525909968781e-1 4.577858534500e-1 5.039937293042e-1 1.916540327800e-1 4.874877708126e-1 4.820226160168e-2 3.130612163196e-2 6.783882182678e-3 2.929419571421e-2 4.661116915319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997342955264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784138408187e-1 5.186720838945e-1 4.496555007656e-1 7.620976845862e-1 4.438489365434e-1 5.043632623143e-1 1.731546587391e-1 5.034932916859e-1 4.801511445815e-2 3.224267277989e-2 1.866844086618e-3 3.468636037207e-2 4.683270421934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999519245620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824492720378e-1 5.164495230324e-1 4.443399605082e-1 7.577782940497e-1 4.522620604785e-1 4.997269089987e-1 1.766933697206e-1 5.046888597787e-1 4.562153222200e-2 3.331990754897e-2 2.711823414398e-3 3.471396196281e-2 4.876377186685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994743034412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778045893148e-1 5.193080762082e-1 4.369739455056e-1 7.507798975533e-1 4.509548416548e-1 5.060610929415e-1 1.788511059300e-1 5.067776216861e-1 4.561526420700e-2 3.366249941731e-2 2.608988652989e-3 3.558392547618e-2 4.976118586444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014615206612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949861513115e-1 5.088764370839e-1 4.450312149444e-1 7.615971357835e-1 4.752098715316e-1 5.091531829891e-1 1.825651672071e-1 4.768415994638e-1 4.731076452998e-2 3.241413361030e-2 6.309418884502e-3 2.732631463742e-2 4.699381463484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013578650740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964156142504e-1 5.085783435599e-1 4.485198172617e-1 7.468802332197e-1 4.672516159653e-1 5.044004994127e-1 1.887366877434e-1 4.896511556436e-1 4.728522021787e-2 3.422015025360e-2 6.023748847203e-3 2.790213178983e-2 4.771343257451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023935545982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960288826845e-1 5.072147542124e-1 4.677596473996e-1 7.703397409513e-1 4.533317552370e-1 4.768427187858e-1 1.793294498106e-1 5.108328808390e-1 4.633292468861e-2 2.632366429799e-2 4.702815056173e-3 3.564997450012e-2 4.924633751901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987011447615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898791351082e-1 5.888033192833e-1 3.858193862211e-1 5.741926406346e-1 4.099876194011e-1 5.467398364487e-1 2.941618679607e-1 5.140718143944e-1 4.884205456376e-2 6.231496275453e-2 6.412584048461e-2 5.459101958248e-2 5.348195077716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975087529094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875316497835e-1 5.905719690009e-1 3.925518157594e-1 5.831319885006e-1 3.792742522250e-1 5.478375791576e-1 2.840287153656e-1 5.301137431932e-1 5.097082424605e-2 5.704007932425e-2 5.921035637287e-2 6.033749443161e-2 5.248706173360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977926847798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933253087573e-1 5.835868122997e-1 3.869781818361e-1 5.849698222809e-1 3.976472073870e-1 5.460977846927e-1 2.920791980537e-1 5.152969664586e-1 4.960927090010e-2 5.899538261065e-2 6.361803908926e-2 5.316919776451e-2 5.255367566750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989760128711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914180404832e-1 5.837709437251e-1 3.986594415254e-1 5.808652718507e-1 3.931604925533e-1 5.361818747088e-1 3.034816421790e-1 5.151986825052e-1 5.125598435290e-2 6.262202431251e-2 6.200752759348e-2 5.731514035745e-2 5.382306256360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035383772636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124331706505e-1 5.008519688977e-1 4.695246862356e-1 7.735071770498e-1 4.680846224434e-1 4.745621288729e-1 1.761110325241e-1 4.996209155892e-1 4.689774716218e-2 2.660618794651e-2 7.739898111857e-3 3.085488862823e-2 4.858934852399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999019947216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737364880427e-1 5.192960945170e-1 4.441348544831e-1 7.517097969731e-1 4.464750369855e-1 5.005116248341e-1 1.846843751621e-1 5.088634700428e-1 4.677105448573e-2 3.473890475747e-2 2.198799259899e-3 3.757199539822e-2 4.832745227391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995606981549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761158615130e-1 5.189333221498e-1 4.498194209673e-1 7.515114893264e-1 4.341518756473e-1 5.024718363368e-1 1.813684643312e-1 5.141014878595e-1 4.743647012084e-2 3.372606398343e-2 2.762782679164e-3 3.585190521453e-2 4.735600141935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012928830252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888277295729e-1 5.124863610356e-1 4.420717755285e-1 7.512150094025e-1 4.692169663324e-1 5.157824937578e-1 1.881621272533e-1 4.805996451500e-1 4.961296178975e-2 3.507247848180e-2 5.782916585582e-3 2.814620741351e-2 4.595215794831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010191734764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917108658427e-1 5.110925136901e-1 4.448136461862e-1 7.574399815634e-1 4.648222143378e-1 5.142581904687e-1 1.830895299934e-1 4.801223337980e-1 4.979835125126e-2 3.394158639649e-2 5.395171164329e-3 2.816484147579e-2 4.554250859621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972771489286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907145077377e-1 5.879918209277e-1 3.867166128322e-1 5.738884072947e-1 3.877584575570e-1 5.509853707369e-1 2.900807827503e-1 5.275515357856e-1 5.011500098476e-2 5.858947169464e-2 6.580996675676e-2 5.159077773912e-2 5.097877648886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997943902117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783753168239e-1 5.172408959294e-1 4.550321826916e-1 7.517910112005e-1 4.446024504643e-1 5.023527040147e-1 1.849649611686e-1 4.975774070851e-1 4.881590664391e-2 3.615722086603e-2 3.393084738372e-3 3.240550749308e-2 4.523525299761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997201527051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788055137931e-1 5.174276029088e-1 4.437021969994e-1 7.629123483379e-1 4.479462939930e-1 5.015529066841e-1 1.758526562119e-1 5.050532746965e-1 4.684059745143e-2 3.304994580201e-2 2.551499780517e-3 3.412035682953e-2 4.738633356240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999253546153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768653932552e-1 5.189577958473e-1 4.406045088703e-1 7.563696152369e-1 4.513344593341e-1 5.075108035633e-1 1.775839320872e-1 5.043096059563e-1 4.678975875822e-2 3.506753524334e-2 2.142457037766e-3 3.371729094400e-2 4.800039001878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996280308456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802284421841e-1 5.175093254011e-1 4.514417002455e-1 7.601237155357e-1 4.391444982758e-1 5.020031461311e-1 1.743079065023e-1 5.069858462468e-1 4.780222122317e-2 3.522142823276e-2 2.083017557423e-3 3.285353317829e-2 4.657552774184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001408586264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827731490650e-1 5.151922104817e-1 4.489921717944e-1 7.683204707528e-1 4.470116320316e-1 4.968545863781e-1 1.715830030364e-1 5.056654103855e-1 4.625938403451e-2 3.535963744772e-2 2.051327146772e-3 3.351152846775e-2 4.783407524126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997829983177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843187388635e-1 5.150609271521e-1 4.479322342894e-1 7.659913795461e-1 4.495851457619e-1 5.081394447035e-1 1.670631615764e-1 4.957361210853e-1 4.855232090691e-2 3.577536100032e-2 1.939302701699e-3 3.242689820021e-2 4.530894738940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000140984496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847837530172e-1 5.147758616917e-1 4.464309289155e-1 7.690203095740e-1 4.508452341711e-1 5.080472527491e-1 1.674800920191e-1 4.950699728562e-1 4.868608824978e-2 3.583675832144e-2 1.688602377022e-3 3.201619518188e-2 4.545993537190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993101817437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766872599519e-1 5.181560194292e-1 4.507575439035e-1 7.494205186282e-1 4.436190909484e-1 5.051036686991e-1 1.859693239553e-1 4.978646440277e-1 4.902232504010e-2 3.572930729001e-2 2.985327228752e-3 3.197005550489e-2 4.581673282983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013216032092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909304198295e-1 5.108673027800e-1 4.751670121188e-1 7.499417356346e-1 4.410422726059e-1 4.689019519587e-1 1.916943558937e-1 5.227119520558e-1 4.583540098115e-2 2.526370841381e-2 6.622821231007e-3 3.563643672051e-2 4.860066186869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999394805732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762743744295e-1 5.188446806938e-1 4.447571102298e-1 7.604952867126e-1 4.448603375473e-1 5.037796351625e-1 1.762138220115e-1 5.077113073946e-1 4.733406533250e-2 3.334817815248e-2 1.955969901295e-3 3.617620502458e-2 4.764383313952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993721777078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793329634793e-1 5.188531709082e-1 4.489276873984e-1 7.464979587093e-1 4.468118507081e-1 4.993303551913e-1 1.828069933348e-1 5.071311595762e-1 4.708756741071e-2 3.251851450903e-2 3.890300955936e-3 3.325879581236e-2 4.727445908433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016712100303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986275141125e-1 5.051392241856e-1 4.918578710634e-1 7.452120887817e-1 4.476068056665e-1 4.542728088578e-1 1.976156689635e-1 5.151086675493e-1 4.532951310639e-2 2.506989024070e-2 8.578113379432e-3 3.479218127460e-2 4.750175312161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995134046683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756409384602e-1 5.195259909803e-1 4.462784867797e-1 7.464137965824e-1 4.395066556911e-1 5.087444585545e-1 1.863971789952e-1 5.052887044833e-1 4.883213150194e-2 3.649565031692e-2 2.960521983834e-3 3.294762786161e-2 4.610190449255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991810628456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759283892612e-1 5.212238814396e-1 4.419482556311e-1 7.499221416766e-1 4.444032707408e-1 5.047637781190e-1 1.785307609651e-1 5.107090545074e-1 4.763116294550e-2 3.250237387293e-2 2.603566688733e-3 3.380235325474e-2 4.784163935373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998217667594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751168030470e-1 5.200377221433e-1 4.504943394888e-1 7.494168636376e-1 4.391370529169e-1 5.003465294060e-1 1.805400203991e-1 5.142789505989e-1 4.704887685874e-2 3.215865991021e-2 2.793066094931e-3 3.896047566765e-2 4.788830742470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025981265129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035260653135e-1 5.011646750086e-1 4.769814813837e-1 7.765070490194e-1 4.512375634636e-1 4.668195851273e-1 1.779538388972e-1 5.094969419115e-1 4.591248486565e-2 2.668747766363e-2 6.290970320057e-3 3.542118105819e-2 4.798195109680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998201931995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770261022583e-1 5.190064970215e-1 4.440967946695e-1 7.578389098189e-1 4.437161623955e-1 5.064992468424e-1 1.784841645394e-1 5.074990257822e-1 4.726557088432e-2 3.450697119228e-2 1.992406927629e-3 3.268188807517e-2 4.758819158755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994797120450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809365270792e-1 5.170143960413e-1 4.440688859421e-1 7.604126060297e-1 4.441568346936e-1 5.056506520200e-1 1.749620863150e-1 5.050200038498e-1 4.777907035255e-2 3.344802402918e-2 2.331680434919e-3 3.225285328970e-2 4.676350037322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003072024229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817946419418e-1 5.159603823623e-1 4.528095059641e-1 7.524794916634e-1 4.438632658390e-1 5.021709089739e-1 1.782991107037e-1 5.069150880385e-1 4.812987998183e-2 3.326821301847e-2 3.022699844367e-3 3.762297291499e-2 4.673586298244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022259217710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031155396178e-1 5.035695571752e-1 4.812943443408e-1 7.590086884114e-1 4.529561880177e-1 4.637896515311e-1 1.866191216218e-1 5.110124685040e-1 4.531820516816e-2 2.541475536535e-2 7.128447120209e-3 3.506713898053e-2 4.796511185588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997054656454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792198055814e-1 5.176124994763e-1 4.478451447895e-1 7.542398116838e-1 4.450854297627e-1 5.064091494506e-1 1.788429961609e-1 5.026518557254e-1 4.839349524746e-2 3.513815325240e-2 2.846772675696e-3 3.244468838369e-2 4.632485426431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993462397973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798086775730e-1 5.182976538377e-1 4.440650429913e-1 7.588729139374e-1 4.452529774559e-1 5.044166727512e-1 1.724641184407e-1 5.079050660339e-1 4.700482351808e-2 3.298900669742e-2 1.966657484807e-3 3.265577429646e-2 4.776301295503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993580558385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768852318839e-1 5.195140686494e-1 4.471264565661e-1 7.516361861174e-1 4.432745366365e-1 5.012356511703e-1 1.806244396451e-1 5.085629767394e-1 4.749721100826e-2 3.282785678865e-2 3.398679207231e-3 3.395031904635e-2 4.704694492655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995199626329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761861616618e-1 5.184599109837e-1 4.552322825714e-1 7.480465904485e-1 4.454665672981e-1 4.977101291616e-1 1.878785331969e-1 4.991453914180e-1 4.840189927347e-2 3.572838369381e-2 4.408222502736e-3 3.304734683764e-2 4.548820728092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011034218426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905082052162e-1 5.106534818101e-1 4.705399052499e-1 7.612648342912e-1 4.426859892329e-1 4.700336521050e-1 1.845994146956e-1 5.194718296952e-1 4.588543301405e-2 2.601032145203e-2 6.073849570225e-3 3.476991441353e-2 4.853738767991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996589222945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776335320654e-1 5.187720335420e-1 4.439605984237e-1 7.528155606386e-1 4.487569860673e-1 5.083203336162e-1 1.781320023876e-1 5.026552293991e-1 4.795795909479e-2 3.440819057636e-2 2.650156337071e-3 3.407275541830e-2 4.645388537825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997663760627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788395486940e-1 5.181806672110e-1 4.443758543461e-1 7.653136215568e-1 4.482036998480e-1 5.076529488413e-1 1.715434176521e-1 5.008414551408e-1 4.842759313667e-2 3.395746105586e-2 1.858879357247e-3 3.200821728521e-2 4.646039650202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001030808895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770429999836e-1 5.190412470765e-1 4.525412539846e-1 7.580059292855e-1 4.454053672722e-1 4.938312171813e-1 1.809972730515e-1 5.068479475596e-1 4.612936972134e-2 3.549029987479e-2 3.101957114412e-3 3.443852308370e-2 4.815742370580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002209459730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823246946851e-1 5.156780083577e-1 4.465493259145e-1 7.604479370868e-1 4.509928862511e-1 4.983114167389e-1 1.758561616482e-1 5.051705519992e-1 4.645049302212e-2 3.370012212043e-2 2.608266532723e-3 3.620517094289e-2 4.791442442996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994440702345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750741496982e-1 5.201426066641e-1 4.426235707588e-1 7.493401451515e-1 4.384631557642e-1 5.101407493401e-1 1.816399552287e-1 5.088282514257e-1 4.851982847971e-2 3.437966560777e-2 2.387204719422e-3 3.613356888398e-2 4.676785062291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016460755303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946900057472e-1 5.094755308760e-1 4.407586422110e-1 7.577919096637e-1 4.782119706332e-1 5.113163482509e-1 1.862333955118e-1 4.762409628947e-1 4.787458016535e-2 3.417031251293e-2 6.009824162319e-3 2.667783667315e-2 4.700943600086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983787937446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892314748694e-1 5.875255735895e-1 3.824982888501e-1 5.772330691595e-1 3.995813288711e-1 5.509178046682e-1 2.971431671330e-1 5.170177426592e-1 5.024383947077e-2 6.198898524798e-2 6.415145964180e-2 5.308227568052e-2 5.317292760542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017180916691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885550098699e-1 5.121257798439e-1 4.730814999063e-1 7.600328769502e-1 4.451039254679e-1 4.725441176864e-1 1.848003339604e-1 5.160464167516e-1 4.601417623488e-2 2.549515313376e-2 5.905981350385e-3 3.883171413433e-2 4.864393140094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015036196604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901445102012e-1 5.126627911809e-1 4.737482401834e-1 7.594424737419e-1 4.339373942844e-1 4.735258360719e-1 1.786847140771e-1 5.272308791788e-1 4.644757739219e-2 2.600430971465e-2 4.673336267055e-3 3.927540387237e-2 4.925873043827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979094676896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895827049332e-1 5.869292178404e-1 3.875798199620e-1 5.855311121512e-1 3.834810893067e-1 5.480663793713e-1 2.929262364657e-1 5.240037941195e-1 5.145932136088e-2 5.895706522606e-2 6.130584747787e-2 5.568646470259e-2 5.358562397848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014471815306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945566909839e-1 5.082071425110e-1 4.394063019266e-1 7.587179791832e-1 4.692762047384e-1 5.128876791069e-1 1.870259251538e-1 4.832518639452e-1 4.753219409020e-2 3.364560677011e-2 5.536199935170e-3 2.734775778424e-2 4.708026917702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011559516291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909226921309e-1 5.095817130157e-1 4.577431915450e-1 7.607554890956e-1 4.443741282382e-1 5.044277609011e-1 1.846711190332e-1 4.967288593600e-1 4.901437339800e-2 3.182257259448e-2 5.843541607729e-3 2.942080197800e-2 4.625327339258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995968108307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753793903531e-1 5.204519082775e-1 4.369687360551e-1 7.531998071037e-1 4.519211586083e-1 5.080459299747e-1 1.768282230478e-1 5.077884535544e-1 4.632205786842e-2 3.389046973994e-2 2.266042175364e-3 3.400041240943e-2 4.890551913904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994837974146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766625843650e-1 5.189439308555e-1 4.369215503808e-1 7.574231171374e-1 4.533127757785e-1 5.077930871199e-1 1.757939053915e-1 5.039942080626e-1 4.602272259666e-2 3.392226797941e-2 2.554223191362e-3 3.298841526283e-2 4.850518602465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017270440467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978241780680e-1 5.085559862686e-1 4.647152985650e-1 7.561974123076e-1 4.487474009689e-1 5.085202452637e-1 1.804871812916e-1 4.888238642769e-1 5.012124658315e-2 3.438536831638e-2 4.660669306437e-3 2.839383441396e-2 4.583775483703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034783961489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082616836977e-1 5.059514960593e-1 4.656354029197e-1 7.582598890806e-1 4.925072998701e-1 5.027846908066e-1 1.820429611123e-1 4.577644120532e-1 4.932196605069e-2 3.024843817290e-2 1.127322884402e-2 2.477600203139e-2 4.595649079002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977174010822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884639986296e-1 5.904931435635e-1 3.889552557283e-1 5.708578618752e-1 3.952940661735e-1 5.204646760168e-1 2.848249121627e-1 5.585546230166e-1 5.305161555434e-2 5.091067139153e-2 6.373678439274e-2 6.248893548361e-2 4.907746683327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995543290077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962648331132e-1 5.853888863451e-1 3.946495029916e-1 5.864272050571e-1 3.988737420348e-1 5.090948320955e-1 2.934300046425e-1 5.470210138809e-1 5.699587093274e-2 5.863397843549e-2 5.861501233124e-2 6.176444411869e-2 4.838396409842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023937215755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009321820853e-1 5.071504248038e-1 4.640821380186e-1 7.524288573207e-1 4.585779654333e-1 5.034955766408e-1 1.841330717848e-1 4.880095732894e-1 4.961866065651e-2 3.367034929648e-2 5.005189093466e-3 2.986004237143e-2 4.697318496040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991405367475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983518188029e-1 5.816514866295e-1 3.972844355723e-1 5.985789460539e-1 3.804253920628e-1 5.377795684739e-1 2.938556724085e-1 5.233110482954e-1 5.221182799075e-2 5.731701301455e-2 5.678682026709e-2 5.902824564820e-2 5.482309225559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976585794394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862317335033e-1 5.900738426478e-1 3.860361830728e-1 5.511667600779e-1 4.111806674445e-1 5.461141462050e-1 3.052185175659e-1 5.158719584167e-1 4.713037882114e-2 6.314749840017e-2 6.893467025547e-2 5.221250433007e-2 5.326693365362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022175797627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002509722096e-1 5.046510839354e-1 4.709231131185e-1 7.603039205618e-1 4.533870071922e-1 4.731159898076e-1 1.860489506491e-1 5.103456996061e-1 4.598244466821e-2 2.610968157971e-2 6.325368225482e-3 3.573275928847e-2 4.899880678472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993509610939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777314635842e-1 5.180544786519e-1 4.559349024584e-1 7.517041502168e-1 4.415703871830e-1 4.944635124983e-1 1.822963767271e-1 5.065926711411e-1 4.764921928721e-2 3.081089364043e-2 3.839496690397e-3 3.634584092360e-2 4.651621793648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977449421415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866076656129e-1 5.910602782985e-1 3.813683054889e-1 5.657060936029e-1 4.146740406738e-1 5.500544891361e-1 2.898052585084e-1 5.192661310380e-1 4.725441207045e-2 6.141345089917e-2 6.566466484325e-2 5.054729946997e-2 5.402733177314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996351736450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008815282445e-1 5.806650591868e-1 4.015487748972e-1 5.911411571438e-1 3.929560425722e-1 5.333387761634e-1 2.963815366232e-1 5.176058387989e-1 5.130453859676e-2 5.789454901298e-2 5.984724814192e-2 5.861399489460e-2 5.417269217432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019392653681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011626025560e-1 5.041827484451e-1 4.967467500429e-1 7.507865828626e-1 4.505745380067e-1 4.481158988648e-1 1.939950594578e-1 5.132437302430e-1 4.507143205234e-2 2.407625091059e-2 8.469682471014e-3 3.562018289381e-2 4.734719487480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995487499526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848427988422e-1 5.162521259395e-1 4.499218875699e-1 7.540054724328e-1 4.508876927955e-1 4.962686168819e-1 1.774445127405e-1 5.028395029415e-1 4.691215136564e-2 3.195421685879e-2 3.472540622035e-3 3.357062099314e-2 4.711535954279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975982831567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832202191073e-1 5.923604398112e-1 3.928010656898e-1 5.658372754880e-1 3.923413166236e-1 5.448425914534e-1 2.963599514782e-1 5.279923496636e-1 4.840555307703e-2 5.921672145418e-2 6.618715811778e-2 5.356752426569e-2 5.285066533765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028827187107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023023794802e-1 5.086009912450e-1 4.414198429804e-1 7.645369125762e-1 5.075656968284e-1 5.138553109366e-1 1.785525069311e-1 4.519617856673e-1 4.842644940804e-2 3.133526709415e-2 1.053304192354e-2 2.359925005611e-2 4.613775198002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993989429829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786394555105e-1 5.174115596782e-1 4.542641943825e-1 7.439655593298e-1 4.402681571670e-1 5.053218777536e-1 1.887773013353e-1 4.989219976069e-1 4.959629725173e-2 3.551308806110e-2 3.565746762781e-3 3.252564559288e-2 4.521854939697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989732720657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776535861771e-1 5.191749471724e-1 4.462034774746e-1 7.514172016066e-1 4.442959973256e-1 5.046600947700e-1 1.780238475476e-1 5.046053367399e-1 4.769881375487e-2 3.324461632656e-2 3.160388732658e-3 3.306403793128e-2 4.653037509782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035584653928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146147680169e-1 4.989473746762e-1 4.647375798030e-1 7.569565483356e-1 4.823561273343e-1 4.978238646424e-1 1.935968411571e-1 4.663109388809e-1 4.854201846552e-2 2.820350723235e-2 1.135546255533e-2 2.688895252959e-2 4.525067029917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984167120840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820728064281e-1 5.891308663478e-1 3.926354857670e-1 5.786338589038e-1 3.913708520662e-1 5.386354695509e-1 3.048757624407e-1 5.181121382284e-1 5.044180287691e-2 6.182950709799e-2 6.093379117546e-2 5.945381178390e-2 5.604096817265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021109651595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040515240183e-1 5.039499565655e-1 4.754410764262e-1 7.538226907644e-1 4.563530764554e-1 4.677933158876e-1 1.890315606071e-1 5.083725200411e-1 4.560470932251e-2 2.583016528305e-2 6.753554735368e-3 3.553359140806e-2 4.857191008046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018400708593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980181647088e-1 5.059625462701e-1 4.680799123555e-1 7.537735017113e-1 4.517795857038e-1 4.905375760462e-1 1.946047551603e-1 4.933732531706e-1 4.797459238886e-2 3.026398006903e-2 7.098885274954e-3 3.116857019715e-2 4.576538553690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011535286773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917552104350e-1 5.093158260417e-1 4.583836243269e-1 7.544458414794e-1 4.456078355158e-1 4.965063856972e-1 1.942190230706e-1 4.977336815038e-1 4.802543636633e-2 3.100279199343e-2 6.941285102454e-3 3.124602839461e-2 4.635231684561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992049764631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946871113745e-1 5.816145463907e-1 3.909056800594e-1 5.918396452073e-1 3.977604910976e-1 4.839784563277e-1 2.969958487932e-1 5.660891479224e-1 5.471505349903e-2 5.255511901017e-2 6.342455571186e-2 6.536725417997e-2 5.211685505716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994978335953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053322891760e-1 5.774830754409e-1 4.018711058668e-1 5.910740668465e-1 4.051408061784e-1 4.756851865345e-1 2.981606845031e-1 5.554311470680e-1 5.441946431706e-2 5.108071286856e-2 6.429699518843e-2 6.458444644156e-2 5.041835552295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008279056889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909373017713e-1 5.108908295941e-1 4.566606497054e-1 7.525720138815e-1 4.437832183693e-1 4.997555074342e-1 1.930410700207e-1 4.961239585615e-1 4.883520924548e-2 3.242744368347e-2 6.291132564806e-3 3.084911237827e-2 4.611160967858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016584246809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895631551313e-1 5.116636056915e-1 4.645605444306e-1 7.614318698579e-1 4.424773076122e-1 4.812523849732e-1 1.822819854871e-1 5.209091910602e-1 4.647291739456e-2 2.623747864466e-2 4.662033242213e-3 3.601398371700e-2 4.905778956648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998796407022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754915497842e-1 5.203354885820e-1 4.323755531170e-1 7.561681617808e-1 4.473730292739e-1 5.119782393093e-1 1.792249602837e-1 5.079823046547e-1 4.722206406383e-2 3.428692140272e-2 2.374089413537e-3 3.541686109428e-2 4.856718426182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994971360460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757533307564e-1 5.204883948018e-1 4.446814346588e-1 7.508065936477e-1 4.432686329023e-1 5.016888983209e-1 1.815163744423e-1 5.092468706928e-1 4.679777238474e-2 3.393519425965e-2 3.357446726306e-3 3.493973058690e-2 4.849068627911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016466964098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929309751438e-1 5.099184984710e-1 4.647052642444e-1 7.599628378181e-1 4.431819153616e-1 4.820336669235e-1 1.819572623602e-1 5.196882912746e-1 4.629221745467e-2 2.637411667560e-2 4.808573290764e-3 3.571765104816e-2 4.889569403187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995050005286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734279118911e-1 5.215563795082e-1 4.458868985675e-1 7.522542790403e-1 4.411774726781e-1 5.097889225590e-1 1.781014260090e-1 5.076220473323e-1 4.841405849055e-2 3.425334345499e-2 2.242907133327e-3 3.346054996544e-2 4.686380865655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993095865658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746519947744e-1 5.204282991074e-1 4.465200405047e-1 7.516077184513e-1 4.344818460007e-1 5.036214424923e-1 1.791864716195e-1 5.172751315447e-1 4.764747541039e-2 3.314020885415e-2 2.389118120460e-3 3.449567456529e-2 4.765044421242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996642588360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775058163131e-1 5.182190924979e-1 4.460413797747e-1 7.617771968713e-1 4.419212672283e-1 5.038942978248e-1 1.741792929965e-1 5.085091534663e-1 4.712790341266e-2 3.313221304114e-2 1.830891083380e-3 3.499051405731e-2 4.751356979232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998257907598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809456303300e-1 5.171506627747e-1 4.451782246703e-1 7.632059717068e-1 4.442782916114e-1 5.058992415658e-1 1.713341525788e-1 5.070816169920e-1 4.697527775009e-2 3.277469431624e-2 1.713673724152e-3 3.414807435867e-2 4.757239521883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020193978537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966555166881e-1 5.077076314119e-1 4.667340663538e-1 7.634035456205e-1 4.504043222251e-1 5.024413949918e-1 1.790024394772e-1 4.893376892083e-1 5.012576412102e-2 3.485808000621e-2 4.906963458315e-3 2.872397402528e-2 4.589259094945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993632041857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738875217505e-1 5.200863994694e-1 4.371668455922e-1 7.525569450537e-1 4.507461626456e-1 5.113255756514e-1 1.821033997039e-1 5.004950076151e-1 4.729841449086e-2 3.544907671813e-2 2.947314877448e-3 3.207304851882e-2 4.749632977013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016442957590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971921449248e-1 5.068704781295e-1 4.543333468358e-1 7.469833227982e-1 4.789014308328e-1 5.068468695985e-1 1.936555498034e-1 4.701666832079e-1 4.750146969326e-2 3.225245960944e-2 7.583262270567e-3 2.821309261263e-2 4.594284727371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998522876567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042173735049e-1 5.784355099072e-1 3.985371561391e-1 6.035778464281e-1 3.928083673938e-1 5.058324905778e-1 2.918782159992e-1 5.422675091325e-1 5.831576531131e-2 6.127334058239e-2 5.613992893207e-2 5.591053359480e-2 4.932883906400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019437735891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901975432279e-1 5.137072387136e-1 4.716337464666e-1 7.525770914979e-1 4.697903984267e-1 4.936563156133e-1 1.874693970178e-1 4.780943640136e-1 4.811370913123e-2 3.336567737352e-2 7.369741666126e-3 2.688850367412e-2 4.657400906861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980699430515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920011130600e-1 5.880352170816e-1 4.182238423489e-1 5.572495320204e-1 3.886628105246e-1 5.041120636397e-1 2.965283889374e-1 5.560401317270e-1 5.170807967456e-2 4.736215296191e-2 6.936789904778e-2 6.501426940896e-2 4.639393008239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996955623603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994445861200e-1 5.800742082993e-1 3.916873678630e-1 6.039365511851e-1 3.920005892272e-1 5.127348816566e-1 2.927061906336e-1 5.427139246325e-1 5.947447247171e-2 6.331010840219e-2 5.424476518393e-2 5.497820444805e-2 4.964977347995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017086618770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975529001788e-1 5.060994694373e-1 4.548139582237e-1 7.503761802161e-1 4.829035671516e-1 5.066106068240e-1 1.924569596325e-1 4.653214286528e-1 4.747103597060e-2 3.302366752837e-2 7.710551413931e-3 2.730349906439e-2 4.544279447587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994026861566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821914477604e-1 5.168792548699e-1 4.509045008312e-1 7.602913782446e-1 4.422996227040e-1 5.001080577599e-1 1.727413165812e-1 5.077459202466e-1 4.725072745641e-2 3.159845123864e-2 2.280875013868e-3 3.247048392295e-2 4.726482493648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991776622311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755986230496e-1 5.197917269687e-1 4.376690175090e-1 7.491549571416e-1 4.487644818394e-1 5.082423574609e-1 1.831505413239e-1 5.050660582458e-1 4.617296972900e-2 3.302552409216e-2 2.966206938709e-3 3.340713457487e-2 4.876702343779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546260271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793968293353e-1 5.188953135162e-1 4.411613036620e-1 7.496060421445e-1 4.544085241443e-1 5.050747320648e-1 1.805685929842e-1 5.021369937597e-1 4.575165412318e-2 3.319984157118e-2 3.646403410203e-3 3.310377445762e-2 4.859625509818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994401020257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794115149879e-1 5.178946717876e-1 4.501092657953e-1 7.566029394125e-1 4.384545567385e-1 5.055860359174e-1 1.756999152109e-1 5.062660464786e-1 4.805570659983e-2 3.322397323285e-2 2.697311270132e-3 3.357575987093e-2 4.682332295464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995013784207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830219686853e-1 5.163012511576e-1 4.485251934077e-1 7.621122882182e-1 4.479152730247e-1 4.987698977796e-1 1.716252755810e-1 5.054144292317e-1 4.652586898820e-2 3.242256221749e-2 2.133144981717e-3 3.245534606938e-2 4.779128486404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995403814960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815702606985e-1 5.172515636763e-1 4.460763753155e-1 7.594611941033e-1 4.475065448953e-1 5.060697212715e-1 1.727910264954e-1 5.037795073659e-1 4.730699071062e-2 3.213170908880e-2 1.874767833137e-3 3.234628830112e-2 4.723786520458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995007611747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795705060160e-1 5.173977054798e-1 4.496544350128e-1 7.540567856761e-1 4.461995399983e-1 5.022629590981e-1 1.801432793334e-1 5.022953088575e-1 4.772066827311e-2 3.229728630310e-2 3.165929297971e-3 3.367104476080e-2 4.657216364021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018678047961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001520433961e-1 5.059455392204e-1 4.795588625466e-1 7.519491297714e-1 4.486723143762e-1 4.658810236179e-1 1.885032674891e-1 5.155597664122e-1 4.550510848331e-2 2.511261977097e-2 6.514007551137e-3 3.668499290544e-2 4.863937242028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996866106902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760550183550e-1 5.198675082682e-1 4.432159822851e-1 7.537930917738e-1 4.472822003357e-1 5.075174980781e-1 1.795118605564e-1 5.045272108488e-1 4.816897206163e-2 3.365208790369e-2 2.613036117749e-3 3.382112012881e-2 4.684052018867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994736571861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804303347206e-1 5.173983782945e-1 4.507007778885e-1 7.558057479400e-1 4.416518079598e-1 5.016038112346e-1 1.778238636070e-1 5.052491040042e-1 4.787257516014e-2 3.340563610873e-2 2.921577932907e-3 3.320950824059e-2 4.666344876964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019696414725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994659390317e-1 5.067014127497e-1 4.533898163208e-1 7.556164497961e-1 4.773873183445e-1 4.998343821196e-1 1.866868918315e-1 4.786447941419e-1 4.714375111584e-2 3.264576763683e-2 6.265369812651e-3 2.891206721799e-2 4.700245460563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992473961681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941302231195e-1 5.854317484055e-1 3.901585188517e-1 5.909493793750e-1 4.042542221333e-1 5.381523421572e-1 2.917346932765e-1 5.141841648244e-1 4.983696539503e-2 6.264311837170e-2 5.702191867863e-2 5.779909401691e-2 5.617757307568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997438266134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737709405702e-1 5.210575356345e-1 4.518907483127e-1 7.586758242061e-1 4.428450164300e-1 4.967407450838e-1 1.797569430427e-1 5.061473012034e-1 4.756295168454e-2 3.405624342106e-2 2.320699111046e-3 3.527154286520e-2 4.734177456875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008583828689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863736288632e-1 5.147333823658e-1 4.748602308113e-1 7.534368678363e-1 4.428874199483e-1 4.674116169465e-1 1.858502832820e-1 5.211693416016e-1 4.571022997869e-2 2.499953402577e-2 6.471508055800e-3 3.572864879913e-2 4.895113617504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971954099020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943006299122e-1 5.882210809898e-1 4.003284419983e-1 5.690178604742e-1 3.864361079872e-1 5.438509226218e-1 2.842533962113e-1 5.286219559296e-1 4.973814794422e-2 5.565109009226e-2 6.503446583740e-2 5.598129692317e-2 5.051870209817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037634419685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153897285181e-1 4.977773171142e-1 4.744446038269e-1 7.722825824149e-1 4.712561620209e-1 4.697938349729e-1 1.811941620535e-1 4.951307645176e-1 4.644806347769e-2 2.663732446271e-2 9.362794269930e-3 2.958244763351e-2 4.833463440195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022601862506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927819330857e-1 5.104395312633e-1 4.489210176369e-1 7.681762006381e-1 4.708676987377e-1 5.009648335380e-1 1.768884426507e-1 4.874363468911e-1 4.721395992671e-2 3.682277086711e-2 5.158919210939e-3 2.887695887988e-2 4.805324917946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005764017544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813452409833e-1 5.147562300826e-1 4.443691991821e-1 7.713953175316e-1 4.528377834873e-1 5.011233844992e-1 1.742716145887e-1 4.996004151503e-1 4.648895030445e-2 3.437216425378e-2 1.840432378030e-3 3.571333990463e-2 4.764994519819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999657049995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778231140612e-1 5.174539840430e-1 4.467715133706e-1 7.516844646837e-1 4.509081149187e-1 4.991500837856e-1 1.838466348635e-1 5.036427040822e-1 4.685250365172e-2 3.498660770804e-2 2.933879369313e-3 3.602045621000e-2 4.758298924779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993697743395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766666571740e-1 5.199927927228e-1 4.453312299000e-1 7.505998755093e-1 4.429508601433e-1 5.106486235986e-1 1.796806637061e-1 5.017220510040e-1 4.917334898430e-2 3.382046333195e-2 2.436948777360e-3 3.451274476488e-2 4.616148377820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985696345180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872312807608e-1 5.877751422863e-1 3.848433962954e-1 5.887988480915e-1 3.883154139896e-1 5.497892397262e-1 2.910230560588e-1 5.237258529280e-1 5.078496628993e-2 6.125729943599e-2 6.065122111620e-2 5.715535743228e-2 5.434527076940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980444807277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926207977003e-1 5.862593486414e-1 3.893708630629e-1 5.798950852132e-1 3.946670956408e-1 5.468219902005e-1 2.897042227247e-1 5.214373599446e-1 5.004103441045e-2 5.943398256946e-2 6.300855020177e-2 5.483318686610e-2 5.235129010119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013079469769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925531090727e-1 5.111733727459e-1 4.674388065685e-1 7.627281923675e-1 4.432124205146e-1 4.739473725880e-1 1.797366100769e-1 5.209560384954e-1 4.640963115297e-2 2.588571791541e-2 5.005748011675e-3 3.508351363183e-2 4.894893662774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996764113051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772550326077e-1 5.187444691548e-1 4.462056256809e-1 7.539360337028e-1 4.450079176483e-1 5.069927233347e-1 1.786285063648e-1 5.055578734642e-1 4.800809541900e-2 3.343340957567e-2 2.370413815520e-3 3.390340215779e-2 4.672061012441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997782299322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786214063943e-1 5.185246861674e-1 4.423767571348e-1 7.585035543979e-1 4.441618591170e-1 5.074576398113e-1 1.756207383121e-1 5.086949147234e-1 4.712649718831e-2 3.309177404223e-2 1.862500100041e-3 3.362295346058e-2 4.811701847253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013015759479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910669392577e-1 5.106633384139e-1 4.401416376822e-1 7.568387913737e-1 4.707630222358e-1 5.140891936099e-1 1.839131454034e-1 4.842820019947e-1 4.786285727483e-2 3.351364803967e-2 5.161688674105e-3 2.759811929161e-2 4.712137622756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994862722362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773014141578e-1 5.195259922467e-1 4.476802301227e-1 7.541266061464e-1 4.410442436401e-1 5.091831996370e-1 1.763686028157e-1 5.049432720893e-1 4.852561464268e-2 3.380650625127e-2 2.439433665138e-3 3.338376779292e-2 4.653383915412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993715451460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796362011656e-1 5.184905121447e-1 4.392902430622e-1 7.514042037726e-1 4.500175677778e-1 5.058376143079e-1 1.790818866781e-1 5.059457005817e-1 4.580643980779e-2 3.325018335442e-2 3.101042864446e-3 3.296072741973e-2 4.889312852289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980290352345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935908726179e-1 5.845982292396e-1 4.226734651955e-1 5.623346557323e-1 3.922179236484e-1 4.955413986176e-1 2.957742815494e-1 5.553392406228e-1 5.176549852807e-2 4.742271991128e-2 6.861872155087e-2 6.342934948454e-2 4.698399564691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016896110006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942909644169e-1 5.101276204700e-1 4.618865356914e-1 7.518628252913e-1 4.657721594180e-1 5.006442302367e-1 1.874423554757e-1 4.833008466479e-1 4.742431940253e-2 3.214865656744e-2 6.996124917180e-3 2.832606445094e-2 4.667340701953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997781004163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761410372330e-1 5.195570374043e-1 4.432979985096e-1 7.595679505972e-1 4.442207822058e-1 5.070901109223e-1 1.751255107224e-1 5.085320772197e-1 4.756110661120e-2 3.465850411229e-2 1.693443087932e-3 3.269532310956e-2 4.764012242745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002034088117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796507118020e-1 5.163939391306e-1 4.480482832008e-1 7.644021062082e-1 4.426597356249e-1 5.056154510232e-1 1.763114232329e-1 5.040734894070e-1 4.823632700426e-2 3.545018573449e-2 2.074193990221e-3 3.282191067913e-2 4.629633107911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996426779437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768787937212e-1 5.186632109946e-1 4.384784360227e-1 7.545340730395e-1 4.498084719625e-1 5.119963175794e-1 1.794658603721e-1 5.005255812835e-1 4.759161055445e-2 3.597311180257e-2 2.718346889165e-3 3.265661334476e-2 4.713635187020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018432967991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964489651364e-1 5.066622066465e-1 4.644972563569e-1 7.671586515015e-1 4.501288088743e-1 5.022486521251e-1 1.797999939619e-1 4.881932258342e-1 4.943620170107e-2 3.338798427447e-2 5.679711712229e-3 2.927238923799e-2 4.551892062840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002611073608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826747542692e-1 5.161379645558e-1 4.514926749547e-1 7.621601252028e-1 4.419271740648e-1 5.070279264424e-1 1.730038439536e-1 5.021361950350e-1 4.929729165911e-2 3.650342822878e-2 1.972661389968e-3 3.285799384929e-2 4.541904000279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998847297744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758286509388e-1 5.195411920901e-1 4.452864192941e-1 7.597592709531e-1 4.484680800249e-1 5.037895308296e-1 1.740727251533e-1 5.067708751329e-1 4.713723657341e-2 3.592314917328e-2 1.794240535566e-3 3.271773892005e-2 4.775818812434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013685255880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927252982216e-1 5.100449955930e-1 4.425113548590e-1 7.504629187897e-1 4.732116762185e-1 5.115415560428e-1 1.875096464315e-1 4.832340047144e-1 4.759783139415e-2 3.372112665411e-2 6.173107267743e-3 2.767418588656e-2 4.727755380655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998975135140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791542351845e-1 5.178149326985e-1 4.406288834025e-1 7.597743031921e-1 4.459259846852e-1 5.076405756454e-1 1.755889325143e-1 5.080342080226e-1 4.680735798450e-2 3.358883293850e-2 1.907580349490e-3 3.380244462973e-2 4.830686389282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996987281900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797090728221e-1 5.174261634015e-1 4.421486829787e-1 7.615830600789e-1 4.459739416696e-1 5.060750000387e-1 1.731845764366e-1 5.076708573744e-1 4.706979969969e-2 3.342805949645e-2 1.737827242402e-3 3.325244314034e-2 4.772779752065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998402670221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795151833613e-1 5.175662427665e-1 4.431516357910e-1 7.581339294357e-1 4.421737354487e-1 5.075334660723e-1 1.771329550907e-1 5.091867655096e-1 4.783114112860e-2 3.268150406451e-2 2.062742103617e-3 3.426599420867e-2 4.716737523982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988449553855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927012917520e-1 5.848866735898e-1 4.031483854901e-1 5.888388080162e-1 3.895354043629e-1 5.353813992078e-1 2.923964711609e-1 5.198631708387e-1 5.064563875338e-2 5.912976982264e-2 5.960851521381e-2 5.877528164083e-2 5.353874400645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976408666176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890091017134e-1 5.869325324552e-1 3.843262184353e-1 5.772939691735e-1 3.999725721789e-1 5.498762252674e-1 2.904881856899e-1 5.202656039329e-1 4.865825581171e-2 6.079422169867e-2 6.378342932737e-2 5.221796548082e-2 5.279038501059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016939386210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931625743357e-1 5.089749072970e-1 4.654725401145e-1 7.638740703290e-1 4.469137185368e-1 4.782504400107e-1 1.808141752778e-1 5.181532537266e-1 4.647744256947e-2 2.648209378253e-2 4.752930177121e-3 3.450317304999e-2 4.910806700271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995013843735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752524643051e-1 5.198264652330e-1 4.496865000176e-1 7.529290120525e-1 4.389797840152e-1 5.021117591130e-1 1.787451477596e-1 5.106292847451e-1 4.774207934224e-2 3.516488478753e-2 2.210411019774e-3 3.464499746133e-2 4.709105388332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022954190959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999139633663e-1 5.061996823229e-1 4.601367309179e-1 7.653887227254e-1 4.550997087882e-1 4.821889454382e-1 1.763630686570e-1 5.133945736255e-1 4.633222457532e-2 2.719388118730e-2 3.373201651361e-3 3.709888786568e-2 5.027059983794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015782938501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972396186146e-1 5.082748234443e-1 4.421676381921e-1 7.615463064440e-1 4.682820302908e-1 5.119981262576e-1 1.782201410693e-1 4.854433307449e-1 4.866701077327e-2 3.364444064900e-2 4.005877879524e-3 2.918985666979e-2 4.710373747221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998225739520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781517662111e-1 5.180070117326e-1 4.504905456948e-1 7.609593744920e-1 4.398872779759e-1 5.051689235115e-1 1.772151534830e-1 5.044009557426e-1 4.846997255432e-2 3.403658158639e-2 2.388602272173e-3 3.295639636150e-2 4.609317790163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998201313026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784405829457e-1 5.180167154753e-1 4.414247949001e-1 7.620161735715e-1 4.477229336120e-1 5.054879364971e-1 1.730911415021e-1 5.081142407547e-1 4.679836176687e-2 3.452489073562e-2 1.801663649511e-3 3.268767067586e-2 4.807420693952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986239268059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851170837295e-1 5.873892889194e-1 4.016862037157e-1 5.828486245418e-1 3.868493884511e-1 5.359269006427e-1 3.001864603775e-1 5.205572096583e-1 5.124683101732e-2 6.042651861050e-2 6.097494896003e-2 5.926185278574e-2 5.376795664915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013551222984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954982239303e-1 5.088575855148e-1 4.497520626734e-1 7.533535135903e-1 4.671634187126e-1 5.041192672351e-1 1.839435535138e-1 4.881656920420e-1 4.752978760979e-2 3.285037896052e-2 5.242175362755e-3 2.954003361169e-2 4.753553022645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992065131053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764494479309e-1 5.199247857178e-1 4.434594446053e-1 7.530301431032e-1 4.429862598502e-1 5.072943249488e-1 1.790212480823e-1 5.066165366239e-1 4.792969941205e-2 3.304034639838e-2 2.645698666289e-3 3.277536222130e-2 4.689183349233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992701637193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764184563888e-1 5.190403542256e-1 4.508783442103e-1 7.526058788123e-1 4.364501838589e-1 5.011648763808e-1 1.808720240698e-1 5.121222104225e-1 4.782143223943e-2 3.224046409982e-2 2.815482127513e-3 3.349635442700e-2 4.677557593036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016172871303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959723378745e-1 5.083799394125e-1 4.440364003637e-1 7.522544669003e-1 4.760524101842e-1 5.097598782173e-1 1.876463953196e-1 4.804197807508e-1 4.744780821390e-2 3.349468421226e-2 6.460146933961e-3 2.723070960765e-2 4.701791331242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977476570195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887077161033e-1 5.864386436294e-1 3.855029817858e-1 5.733452398376e-1 4.048226120789e-1 5.472523854622e-1 2.959114669626e-1 5.161732065558e-1 4.878665618238e-2 6.090188615316e-2 6.501715516704e-2 5.259287628792e-2 5.202374398863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015922856177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934098943194e-1 5.096213350865e-1 4.681137119673e-1 7.585584368747e-1 4.454255424037e-1 4.781012738778e-1 1.812740875701e-1 5.192775635097e-1 4.651554402497e-2 2.622402226375e-2 5.099402107328e-3 3.552965785523e-2 4.877238431664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997019356803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791378021833e-1 5.184093090661e-1 4.431899729720e-1 7.572938141509e-1 4.425291839640e-1 5.075294654813e-1 1.776321570770e-1 5.051558639260e-1 4.827848943458e-2 3.364351618098e-2 2.403788571526e-3 3.483921787583e-2 4.697677591935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994467514037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756437279730e-1 5.197846590179e-1 4.424388362427e-1 7.565549976474e-1 4.429117601006e-1 5.108318459165e-1 1.753635403033e-1 5.087000053232e-1 4.775722373474e-2 3.253991477817e-2 1.881451685921e-3 3.275243485667e-2 4.730711645679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998206711767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788669831523e-1 5.177214313848e-1 4.434197048481e-1 7.565590150740e-1 4.436180014285e-1 5.060556414311e-1 1.791464502465e-1 5.086601575491e-1 4.705819869286e-2 3.316945539518e-2 2.430494906917e-3 3.362883530937e-2 4.787234234779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999715146038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791923125559e-1 5.172763532022e-1 4.523892362767e-1 7.565947745669e-1 4.412280289898e-1 4.989834717042e-1 1.786964554724e-1 5.094682566123e-1 4.745257485118e-2 3.315790229649e-2 2.903175573012e-3 3.510954350864e-2 4.726306042819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018273573354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962327221729e-1 5.077920839577e-1 4.762315816117e-1 7.550958286540e-1 4.469547590307e-1 4.693320972057e-1 1.850928357166e-1 5.194167521086e-1 4.570896757934e-2 2.573562832175e-2 5.998787926159e-3 3.598771269215e-2 4.869381637654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994924400367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774984414100e-1 5.193836265813e-1 4.392222882448e-1 7.496108311253e-1 4.472143710300e-1 5.063429866779e-1 1.802530171012e-1 5.096744020537e-1 4.631594471464e-2 3.314106539733e-2 2.782602607744e-3 3.433184834994e-2 4.915297507313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995116436911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789034791240e-1 5.183979695858e-1 4.468712314429e-1 7.597804127240e-1 4.424532482058e-1 5.065573783279e-1 1.720804178570e-1 5.080292488837e-1 4.778057580362e-2 3.228429584104e-2 1.872768948952e-3 3.305436625388e-2 4.705104391212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998242624513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811714433675e-1 5.162762347309e-1 4.501745483548e-1 7.592342994027e-1 4.456204824460e-1 5.026061134621e-1 1.762033658957e-1 5.033613758046e-1 4.777155456322e-2 3.233442346026e-2 2.599620069327e-3 3.437746981103e-2 4.651169314519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997653143453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810286984001e-1 5.171265953524e-1 4.418653403462e-1 7.612723308563e-1 4.449358317605e-1 5.072130683044e-1 1.736077679230e-1 5.079965501735e-1 4.745233464136e-2 3.254744875188e-2 2.220624214660e-3 3.295109884459e-2 4.743545388415e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991676710493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203483320794e0 4.069932458221e-1 1.164783724411e0 1.139103635698e0 1.872570950333e0 1.477329632919e-1 7.687454326297e-2 -6.801801047046e-2 5.207309526888e-3 1.701277371850e-2 1.270675439822e-2 9.662646900541e-3 3.562852806640e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988239420812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204761512730e0 4.060333621803e-1 1.692911837139e0 1.131270419963e0 1.351056314022e0 -1.275080504793e-2 7.489714461845e-2 9.252265738591e-2 3.912435978226e-3 1.133521939974e-2 1.275142657058e-2 1.489494503345e-2 4.642950839087e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979696812119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195369159247e0 4.117777533359e-1 1.690183962453e0 1.127099395223e0 1.344559794983e0 -9.546874986269e-3 7.643211627624e-2 9.604920284408e-2 3.860581214199e-3 1.149351071076e-2 1.285001497129e-2 1.504073226129e-2 4.527463585958e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991079309043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203532676982e0 4.066863946521e-1 1.166417013372e0 1.141877920212e0 1.867475772238e0 1.444785163249e-1 7.882584128754e-2 -6.651024077932e-2 5.341072902755e-3 1.714469603834e-2 1.245369745476e-2 9.762856347408e-3 3.593092009846e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999347980581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233105485296e0 3.908246584873e-1 1.695477352274e0 1.138927889704e0 1.354190284810e0 -1.651041212775e-2 7.262256643221e-2 8.415440714902e-2 3.964856516948e-3 1.098826208242e-2 1.238027875538e-2 1.453107103689e-2 4.691280165099e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987407709153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205995610487e0 4.051219490190e-1 1.695816392979e0 1.125775954743e0 1.345883820493e0 -1.157603251543e-2 7.658706538168e-2 9.582537944840e-2 4.169593965983e-3 1.122640791945e-2 1.292340975368e-2 1.484018610258e-2 4.817971375328e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993420772901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225176619575e0 3.959942101115e-1 1.171131834452e0 1.136449134982e0 1.868831982428e0 1.401432491171e-1 7.570695794733e-2 -6.703111158790e-2 4.950632744352e-3 1.671382136804e-2 1.252177141953e-2 9.206911924505e-3 3.624758419271e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994921253317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221340068606e0 3.991664663340e-1 1.656425163241e0 1.124928518420e0 1.399435633499e0 -4.740598694202e-3 7.599921076001e-2 7.446822962081e-2 3.746967097540e-3 1.148973454925e-2 1.233278503944e-2 1.546454081855e-2 4.864534025795e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.953021468843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.163485599351e0 4.294001946864e-1 1.130117524320e0 1.110800653678e0 1.839447648002e0 1.863470026490e-1 8.745291146335e-2 -4.548623352827e-2 5.372975544197e-3 1.738161394184e-2 1.495989586476e-2 9.559661284965e-3 4.182021586038e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984133723375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204318533067e0 4.080493117304e-1 1.660844788042e0 1.120200099042e0 1.378344220690e0 -2.626664739925e-3 8.138364878224e-2 8.483367294511e-2 3.935776986141e-3 1.164922147268e-2 1.250926239876e-2 1.578477220634e-2 4.907080751689e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978915195168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200963509463e0 4.098035989966e-1 1.683181881831e0 1.114631307110e0 1.364172678351e0 -7.629766439830e-3 7.823889421611e-2 8.799758870420e-2 3.731284412272e-3 1.147633027224e-2 1.257270370369e-2 1.527777865367e-2 4.497405894129e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979412652828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194913751816e0 4.119275786130e-1 1.699118512014e0 1.115800444148e0 1.339433612565e0 -1.004937094293e-2 7.843844063308e-2 1.014322941101e-1 4.082114294708e-3 1.134426242178e-2 1.315157256480e-2 1.504273385426e-2 4.776706736845e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972546834276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193215964860e0 4.139035935235e-1 1.685137909316e0 1.110582951500e0 1.344397303537e0 -6.584233710080e-3 8.052976904151e-2 1.027308153906e-1 4.143211888305e-3 1.144807907518e-2 1.311616957170e-2 1.512197146758e-2 4.803328814874e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972481529013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188833641674e0 4.157364746922e-1 1.682371459429e0 1.107471749228e0 1.350538685042e0 -3.945370330201e-3 8.034416329319e-2 1.023561738538e-1 4.017565682536e-3 1.145466703813e-2 1.339030415002e-2 1.508920183642e-2 4.822813422565e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000933027893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234622746344e0 3.904425723298e-1 1.693751812270e0 1.138085699363e0 1.360462978947e0 -1.594179734374e-2 7.265153140558e-2 8.051402091301e-2 3.824425576507e-3 1.103629835960e-2 1.228521900289e-2 1.454412987200e-2 4.653390853471e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985647496725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211919032466e0 4.023839884550e-1 1.168466074155e0 1.127600540525e0 1.857640660603e0 1.519598394477e-1 7.787912135983e-2 -6.035879294302e-2 5.228773251575e-3 1.663467812758e-2 1.315957808706e-2 9.220217159110e-3 3.913786031583e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992846484070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222170543497e0 3.970043629141e-1 1.183780216719e0 1.125576758276e0 1.863280691061e0 1.451788268795e-1 7.436754186912e-2 -6.595327706441e-2 5.070051405272e-3 1.645329562709e-2 1.297024052047e-2 9.203145116511e-3 3.744087249413e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969299324463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183458801366e0 4.186210768370e-1 1.680606036679e0 1.117939956078e0 1.336167789762e0 -2.048878037830e-3 8.010109559708e-2 1.054602127614e-1 4.156251081573e-3 1.153899754849e-2 1.339337540723e-2 1.515730138438e-2 4.747307999259e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.002416249041e-2" y3="-2.387000443396e-2" z3="6.069983136397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192163005248e0" y3="6.876364323606e-1" z3="-7.307378550778e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167898868953e0" y3="2.130349801521e0" z3="-2.618760311818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.998737309427e-2" y3="2.891174516656e0" z3="6.703406419211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509119500134e0" y3="-1.152090083303e-2" z3="1.208928924905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266590577473e0" y3="6.816832760670e-1" z3="-1.776025802247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274655705743e0" y3="2.183734018257e0" z3="-1.084439270980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508483945938e0" y3="2.869751517475e0" z3="2.137877144807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942330929976e0" y3="1.031958473487e-2" z3="1.199015859816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703459797132e0" y3="7.156294143921e-1" z3="9.725051963717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680568992917e0" y3="2.140090643878e0" z3="1.081029694338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900555678721e0" y3="2.884910260995e0" z3="-1.123349242467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367279585495e0" y3="-2.206278229279e-2" z3="2.378196641516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173258903253e0" y3="6.845044383672e-1" z3="-4.379611639631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195420585139e0" y3="2.133322339192e0" z3="-2.267422361405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392398847337e0" y3="2.872491262212e0" z3="1.149403775132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874967314603e0" y3="-2.160973847805e-2" z3="1.188645199605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632299518673e0" y3="6.810457660775e-1" z3="-1.769979530739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641366916031e0" y3="2.179885986084e0" z3="-7.355459116944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862086140440e0" y3="2.856649313166e0" z3="3.026049641773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230052922912e1" y3="-1.167404947779e-2" z3="2.330799258790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106068762299e1" y3="6.970476308129e-1" z3="2.112619481874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105940582491e1" y3="2.139424885374e0" z3="2.869475595290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226969887340e1" y3="2.861473317185e0" z3="2.786857496955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472243347250e1" y3="1.313433946587e-2" z3="1.337608124875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351720273605e1" y3="6.883795633731e-1" z3="1.323726852861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348281106838e1" y3="2.136478598161e0" z3="-7.946849668906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475626861695e1" y3="2.892508138245e0" z3="-8.723295920308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724814084905e1" y3="-1.627409230776e-2" z3="-2.480587187362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594997168499e1" y3="7.440998410179e-1" z3="-2.883495973846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599919210214e1" y3="2.161849304965e0" z3="2.342270201601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719353867070e1" y3="2.831142808872e0" z3="1.324461573342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969443382508e1" y3="1.691470012397e-2" z3="8.671955669386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846576264465e1" y3="7.340473420221e-1" z3="1.180412361995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842312383970e1" y3="2.109139445502e0" z3="5.816485752937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964586896432e1" y3="2.863205114657e0" z3="-1.514488850139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.457353983014e-2" y3="4.253111151005e0" z3="2.612229629691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232624564451e0" y3="4.964395743734e0" z3="2.649954475194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228184826982e0" y3="6.391944558413e0" z3="3.183343115734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.277815209121e-3" y3="7.098057094971e0" z3="3.519372684063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493027594074e0" y3="4.282885493428e0" z3="3.590832950504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252437261884e0" y3="4.987751830841e0" z3="3.743222627964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242085925964e0" y3="6.384938975292e0" z3="3.940598434471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477984880474e0" y3="7.117325740670e0" z3="3.284195775567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932994486867e0" y3="4.294247649930e0" z3="2.473676677317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716394983436e0" y3="4.988551308590e0" z3="3.845601091105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732992140673e0" y3="6.409667874666e0" z3="3.143140003251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930567514259e0" y3="7.080415428242e0" z3="8.463923922160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382073857875e0" y3="4.245472287481e0" z3="2.758606010299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147511959388e0" y3="4.972023919498e0" z3="2.690873491431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166939289382e0" y3="6.393495320865e0" z3="1.718656677550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389541301382e0" y3="7.061718723830e0" z3="6.345984741302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844246066398e0" y3="4.259136912953e0" z3="4.245562544516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613603707621e0" y3="4.961941413209e0" z3="3.624582832542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610784390106e0" y3="6.366658986182e0" z3="2.344846184732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847845826977e0" y3="7.056496179959e0" z3="1.704290854900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228839305468e1" y3="4.257787531988e0" z3="3.781630048669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106991588916e1" y3="4.971721842496e0" z3="4.569728535976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105362525152e1" y3="6.389492764433e0" z3="3.533522203260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229737712760e1" y3="7.116268123526e0" z3="3.213237138329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475039128622e1" y3="4.304846596290e0" z3="2.520642740074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353273040287e1" y3="4.986888487913e0" z3="3.636981328513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352896812958e1" y3="6.396481705662e0" z3="4.118862356531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475899154391e1" y3="7.099435798754e0" z3="3.506221478680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721595198893e1" y3="4.267165361351e0" z3="1.838291693397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598027331202e1" y3="4.987368479835e0" z3="2.555858020155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596615065233e1" y3="6.388236914241e0" z3="2.728303591541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716699780063e1" y3="7.120546130546e0" z3="-8.586567828898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967022161354e1" y3="4.276125945158e0" z3="1.772011668183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843024803254e1" y3="4.942573684667e0" z3="1.703933921154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846308251129e1" y3="6.370956593729e0" z3="-1.006678810432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968692903311e1" y3="7.105466118490e0" z3="1.688422400886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.615550892758e-2" y3="8.492628302883e0" z3="2.118161717442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227007795607e0" y3="9.214524011286e0" z3="2.027833911431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229123797057e0" y3="1.064811801083e1" z3="1.967933098044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.175435476933e-2" y3="1.136790304205e1" z3="1.044170232579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459320530726e0" y3="8.482462086690e0" z3="1.619992577564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219275961874e0" y3="9.180908479146e0" z3="-6.961069318107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243764799033e0" y3="1.066199845461e1" z3="-1.501579518422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504691927873e0" y3="1.136158698336e1" z3="1.486207917386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909792590602e0" y3="8.483411873240e0" z3="-3.267529749468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651206709950e0" y3="9.233524102870e0" z3="-1.965262456379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703089650853e0" y3="1.066474701573e1" z3="1.119897345182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927822681686e0" y3="1.134719644666e1" z3="2.693445878812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419210014509e0" y3="8.493581438628e0" z3="-2.175826557322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164955467643e0" y3="9.262395446463e0" z3="-3.286514068085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161913960524e0" y3="1.065921206519e1" z3="1.198549765484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374287891605e0" y3="1.132883001249e1" z3="2.803693478114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838394875124e0" y3="8.476868944641e0" z3="-1.805181372658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628013582093e0" y3="9.235661825988e0" z3="6.761730656837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621331484860e0" y3="1.060510256941e1" z3="1.945328574879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861948789780e0" y3="1.132937404751e1" z3="2.268543832250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231797240176e1" y3="8.467549622304e0" z3="4.702796702235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111378313851e1" y3="9.222843244625e0" z3="-2.658586856143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108732354730e1" y3="1.066030253053e1" z3="4.710884570001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228732496043e1" y3="1.136006513296e1" z3="1.478481042738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478864091573e1" y3="8.500741998193e0" z3="1.197483011844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355521830587e1" y3="9.148831901486e0" z3="-2.123581246900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353513868256e1" y3="1.070074567472e1" z3="-2.061580274727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477616272612e1" y3="1.138329039294e1" z3="6.935288455409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720934963209e1" y3="8.552794964756e0" z3="1.447749952764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598067050583e1" y3="9.237075837521e0" z3="1.126904299285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598660077444e1" y3="1.066464093698e1" z3="7.228408465240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722531626490e1" y3="1.133400311255e1" z3="1.459647245883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966116977817e1" y3="8.507463959259e0" z3="1.961461612057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842507302418e1" y3="9.222978990693e0" z3="2.072597891540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842977555252e1" y3="1.064566406290e1" z3="2.554688986246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967285885371e1" y3="1.135567326899e1" z3="2.649230023681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.240776087602e-4" y3="1.274751366946e1" z3="9.127266669028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202421646041e0" y3="1.348607321179e1" z3="1.900032794412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219049451357e0" y3="1.488675758760e1" z3="5.021996949849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.291715466188e-3" y3="1.560138358604e1" z3="-3.489362139634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501479170372e0" y3="1.275453632815e1" z3="2.398136940152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269139867220e0" y3="1.342876633393e1" z3="-1.571510757736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287739205856e0" y3="1.489151768140e1" z3="-3.313433458291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495359332683e0" y3="1.561484303819e1" z3="5.990928452754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921673280932e0" y3="1.276098398109e1" z3="4.227009389487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697270199577e0" y3="1.347044991569e1" z3="3.491643062839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688149013738e0" y3="1.490261613157e1" z3="2.628618327600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921304488315e0" y3="1.560251326951e1" z3="2.704858654887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384501219569e0" y3="1.275351984653e1" z3="4.109375107987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157930869435e0" y3="1.346769247131e1" z3="4.320732919796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160976450235e0" y3="1.488119319544e1" z3="3.197097615743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383191013127e0" y3="1.555432494387e1" z3="1.594002120299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855849504067e0" y3="1.273994400816e1" z3="3.091300246212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608535736687e0" y3="1.345865967565e1" z3="3.338946252822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589802686112e0" y3="1.485570199343e1" z3="1.814017741163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818730172710e0" y3="1.557396751228e1" z3="-1.793057892237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230016961123e1" y3="1.275432946496e1" z3="3.528431780342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107186608785e1" y3="1.343036825188e1" z3="3.034476493018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110119494989e1" y3="1.483673539906e1" z3="-6.885782178626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234127500025e1" y3="1.557455272279e1" z3="5.918023892925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473431881235e1" y3="1.278209160009e1" z3="2.138881789077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353422418232e1" y3="1.347737815731e1" z3="3.167791505075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353012814135e1" y3="1.490886439672e1" z3="2.280997532193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477957549689e1" y3="1.563620449458e1" z3="2.366218815566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725502695515e1" y3="1.276789629217e1" z3="-7.817111215717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596597202259e1" y3="1.351650583758e1" z3="-4.150592493572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600204526868e1" y3="1.494271144071e1" z3="2.409696363318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722512867653e1" y3="1.562022547229e1" z3="2.763340685968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968099137449e1" y3="1.277954636654e1" z3="2.799593181888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847816102802e1" y3="1.349793994601e1" z3="2.117719142198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846688375691e1" y3="1.489610953295e1" z3="2.473202759290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969406499868e1" y3="1.560145840702e1" z3="1.894526988343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205719231820e-3" y3="1.707939176323e1" z3="-2.056274636489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227277880990e0" y3="1.775245114666e1" z3="1.777793983743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214477836930e0" y3="1.916193756370e1" z3="2.451446358175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.990112697640e-2" y3="1.985930236836e1" z3="1.881228393637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477216079205e0" y3="1.701910944498e1" z3="1.395427383594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269371143996e0" y3="1.775790722741e1" z3="5.833093657314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262264260370e0" y3="1.913861174738e1" z3="1.834502061933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500085116825e0" y3="1.985245919693e1" z3="2.345174992616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905016519295e0" y3="1.700179599838e1" z3="1.758845354010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706015146680e0" y3="1.772115841481e1" z3="2.450799468942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713758920132e0" y3="1.914625526650e1" z3="2.457426232200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941776887624e0" y3="1.986381574820e1" z3="1.830071639247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403517603698e0" y3="1.697659136780e1" z3="-2.016478906266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120273592649e0" y3="1.772830565927e1" z3="-1.505678954644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156449769587e0" y3="1.916474738015e1" z3="8.774457166294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376988698681e0" y3="1.984124230551e1" z3="7.594897622086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849662980898e0" y3="1.703327555558e1" z3="-1.099797744204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640373076717e0" y3="1.773102797331e1" z3="7.882479870527e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626646634410e0" y3="1.912707763910e1" z3="5.904422586962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855798348435e0" y3="1.982952249071e1" z3="1.306357628421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229991399762e1" y3="1.698904149185e1" z3="-2.784051245326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105960423570e1" y3="1.772114398288e1" z3="-2.486748126977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108046143866e1" y3="1.912264446201e1" z3="1.006812055564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231344232070e1" y3="1.984614641019e1" z3="1.400643236564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479964807048e1" y3="1.702914451555e1" z3="1.398961048862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358246589801e1" y3="1.774749363502e1" z3="-2.196036900408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354401857352e1" y3="1.917912525324e1" z3="4.223108394593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475727881247e1" y3="1.987423894769e1" z3="5.151097716211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723106556925e1" y3="1.703367766943e1" z3="3.115859245735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600797531667e1" y3="1.773921052953e1" z3="2.161370309952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600685024655e1" y3="1.915681641221e1" z3="8.618410484936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721864886494e1" y3="1.983150968273e1" z3="6.722262433431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969168538864e1" y3="1.703640151443e1" z3="2.390665005836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845937788812e1" y3="1.774065463631e1" z3="3.172628847411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845016888447e1" y3="1.915249210375e1" z3="2.342718417518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967554822320e1" y3="1.987394900261e1" z3="2.128373213877e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.120695576150e-1" y3="1.643545156148e1" z3="-1.523821196080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707120875617e0" y3="1.731469895779e1" z3="-1.432384768662e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299513922411e1" y3="1.735811976982e1" z3="-1.502487891340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409421934644e0" y3="1.403001174669e1" z3="-1.487203371901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046411922663e1" y3="1.508761451159e1" z3="-1.388849620780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659887067703e1" y3="1.316625248038e1" z3="-1.314267600887e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.248121414965e0" y3="9.886646133024e0" z3="-1.377315190072e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.894519977608e0" y3="8.935155232298e0" z3="-1.534683611774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352474714177e1" y3="9.937602289344e0" z3="-1.425356894226e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146270615335e0" y3="8.813447208332e0" z3="-1.512613848923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043934656557e1" y3="8.804840496266e0" z3="-1.483069149208e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778370513489e1" y3="6.715912771662e0" z3="-1.342204720179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.853657628429e0" y3="2.571856281483e0" z3="-1.454653364447e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504274563123e0" y3="2.589389092565e0" z3="-1.412580746601e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405817199720e1" y3="2.559157221400e0" z3="-1.352799435769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299246503612e0" y3="1.466135944509e0" z3="-1.394475697022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.691342033609e0" y3="1.501714046740e0" z3="-1.381617934095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661278885005e1" y3="3.391093153292e-1" z3="-1.511490643591e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.01,-.0239,.0607;-1.1922,.6876,-.0073;-1.1679,2.1303,-.2619;.03,2.8912,.067;2.5091,-.0115,.1209;1.2666,.6817,-.1776;1.2747,2.1837,-.1084;2.5085,2.8698,.2138;4.9423,.0103,.1199;3.7035,.7156,.0973;3.6806,2.1401,.1081;4.9006,2.8849,-.1123;7.3673,-.0221,.0238;6.1733,.6845,-.0044;6.1954,2.1333,-.2267;7.3924,2.8725,.1149;9.875,-.0216,.1189;8.6323,.681,-.177;8.6414,2.1799,-.0736;9.8621,2.8566,.3026;12.3005,-.0117,.2331;11.0607,.697,.2113;11.0594,2.1394,.2869;12.2697,2.8615,.2787;14.7224,.0131,.0134;13.5172,.6884,.1324;13.4828,2.1365,-.0795;14.7563,2.8925,-.0872;17.2481,-.0163,-.2481;15.95,.7441,-.2883;15.9992,2.1618,.0234;17.1935,2.8311,.1324;19.6944,.0169,.0867;18.4658,.734,.0118;18.4231,2.1091,.0582;19.6459,2.8632,-.1514;.0146,4.2531,.2612;-1.2326,4.9644,.265;-1.2282,6.3919,.3183;-.0013,7.0981,.3519;2.493,4.2829,.3591;1.2524,4.9878,.3743;1.2421,6.3849,.3941;2.478,7.1173,.3284;4.933,4.2942,.2474;3.7164,4.9886,.3846;3.733,6.4097,.3143;4.9306,7.0804,.0846;7.3821,4.2455,.2759;6.1475,4.972,.2691;6.1669,6.3935,.1719;7.3895,7.0617,.0635;9.8442,4.2591,.4246;8.6136,4.9619,.3625;8.6108,6.3667,.2345;9.8478,7.0565,.1704;12.2884,4.2578,.3782;11.0699,4.9717,.457;11.0536,6.3895,.3534;12.2974,7.1163,.3213;14.7504,4.3048,.2521;13.5327,4.9869,.3637;13.529,6.3965,.4119;14.759,7.0994,.3506;17.216,4.2672,.1838;15.9803,4.9874,.2556;15.9662,6.3882,.2728;17.167,7.1205,-.0859;19.6702,4.2761,.1772;18.4302,4.9426,.1704;18.4631,6.371,-.1007;19.6869,7.1055,.1688;-.0262,8.4926,.2118;-1.227,9.2145,.2028;-1.2291,10.6481,.1968;-.0118,11.3679,.1044;2.4593,8.4825,.162;1.2193,9.1809,-.0696;1.2438,10.662,-.1502;2.5047,11.3616,.1486;4.9098,8.4834,-.3268;3.6512,9.2335,-.1965;3.7031,10.6647,.112;4.9278,11.3472,.2693;7.4192,8.4936,-.2176;6.165,9.2624,-.3287;6.1619,10.6592,.1199;7.3743,11.3288,.2804;9.8384,8.4769,-.1805;8.628,9.2357,.0676;8.6213,10.6051,.1945;9.8619,11.3294,.2269;12.318,8.4675,.047;11.1138,9.2228,-.2659;11.0873,10.6603,.0471;12.2873,11.3601,.1478;14.7886,8.5007,.1197;13.5552,9.1488,-.2124;13.5351,10.7007,-.2062;14.7762,11.3833,.0694;17.2093,8.5528,.1448;15.9807,9.2371,.1127;15.9866,10.6646,.0723;17.2253,11.334,.146;19.6612,8.5075,.1961;18.4251,9.223,.2073;18.4298,10.6457,.2555;19.6729,11.3557,.2649;-.0004,12.7475,.0913;-1.2024,13.4861,.19;-1.219,14.8868,.0502;-.0093,15.6014,-.3489;2.5015,12.7545,.2398;1.2691,13.4288,-.1572;1.2877,14.8915,-.3313;2.4954,15.6148,.0599;4.9217,12.761,.4227;3.6973,13.4704,.3492;3.6881,14.9026,.2629;4.9213,15.6025,.2705;7.3845,12.7535,.4109;6.1579,13.4677,.4321;6.161,14.8812,.3197;7.3832,15.5543,.1594;9.8558,12.7399,.3091;8.6085,13.4587,.3339;8.5898,14.8557,.1814;9.8187,15.574,-.1793;12.3002,12.7543,.3528;11.0719,13.4304,.3034;11.1012,14.8367,-.0689;12.3413,15.5746,.0592;14.7343,12.7821,.2139;13.5342,13.4774,.3168;13.5301,14.9089,.2281;14.7796,15.6362,.2366;17.255,12.7679,-.0782;15.966,13.5165,-.0415;16.002,14.9427,.241;17.2251,15.6202,.2763;19.681,12.7795,.28;18.4782,13.4979,.2118;18.4669,14.8961,.2473;19.6941,15.6015,.1895;.0062,17.0794,-.2056;-1.2273,17.7525,.1778;-1.2145,19.1619,.2451;.0199,19.8593,.1881;2.4772,17.0191,.1395;1.2694,17.7579,.0583;1.2623,19.1386,.1835;2.5001,19.8525,.2345;4.905,17.0018,.1759;3.706,17.7212,.2451;3.7138,19.1463,.2457;4.9418,19.8638,.183;7.4035,16.9766,-.2016;6.1203,17.7283,-.1506;6.1564,19.1647,.0877;7.377,19.8412,.0759;9.8497,17.0333,-.011;8.6404,17.731,.0079;8.6266,19.1271,.059;9.8558,19.8295,.1306;12.2999,16.989,-.2784;11.0596,17.7211,-.0249;11.0805,19.1226,.1007;12.3134,19.8461,.1401;14.7996,17.0291,.1399;13.5825,17.7475,-.2196;13.544,19.1791,.0422;14.7573,19.8742,.0515;17.2311,17.0337,.3116;16.008,17.7392,.2161;16.0069,19.1568,.0862;17.2186,19.8315,.0672;19.6917,17.0364,.2391;18.4594,17.7407,.3173;18.4502,19.1525,.2343;19.6755,19.8739,.2128;-.1121,16.4355,-1.5238;6.7071,17.3147,-1.4324;12.9951,17.3581,-1.5025;1.4094,14.03,-1.4872;10.4641,15.0876,-1.3888;16.5989,13.1663,-1.3143;1.2481,9.8866,-1.3773;6.8945,8.9352,-1.5347;13.5247,9.9376,-1.4254;4.1463,8.8134,-1.5126;10.4393,8.8048,-1.4831;17.7837,6.7159,-1.3422;-1.8537,2.5719,-1.4547;5.5043,2.5894,-1.4126;14.0582,2.5592,-1.3528;1.2992,1.4661,-1.3945;8.6913,1.5017,-1.3816;16.6128,.3391,-1.5115;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="97">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.002416249041e-2" y3="-2.387000443396e-2" z3="6.069983136397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192163005248e0" y3="6.876364323606e-1" z3="-7.307378550778e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167898868953e0" y3="2.130349801521e0" z3="-2.618760311818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.998737309427e-2" y3="2.891174516656e0" z3="6.703406419211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509119500134e0" y3="-1.152090083303e-2" z3="1.208928924905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266590577473e0" y3="6.816832760670e-1" z3="-1.776025802247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274655705743e0" y3="2.183734018257e0" z3="-1.084439270980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508483945938e0" y3="2.869751517475e0" z3="2.137877144807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942330929976e0" y3="1.031958473487e-2" z3="1.199015859816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703459797132e0" y3="7.156294143921e-1" z3="9.725051963717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680568992917e0" y3="2.140090643878e0" z3="1.081029694338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900555678721e0" y3="2.884910260995e0" z3="-1.123349242467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.367279585495e0" y3="-2.206278229279e-2" z3="2.378196641516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173258903253e0" y3="6.845044383672e-1" z3="-4.379611639631e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.195420585139e0" y3="2.133322339192e0" z3="-2.267422361405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.392398847337e0" y3="2.872491262212e0" z3="1.149403775132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874967314603e0" y3="-2.160973847805e-2" z3="1.188645199605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632299518673e0" y3="6.810457660775e-1" z3="-1.769979530739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641366916031e0" y3="2.179885986084e0" z3="-7.355459116944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862086140440e0" y3="2.856649313166e0" z3="3.026049641773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230052922912e1" y3="-1.167404947779e-2" z3="2.330799258790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106068762299e1" y3="6.970476308129e-1" z3="2.112619481874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105940582491e1" y3="2.139424885374e0" z3="2.869475595290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226969887340e1" y3="2.861473317185e0" z3="2.786857496955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472243347250e1" y3="1.313433946587e-2" z3="1.337608124875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351720273605e1" y3="6.883795633731e-1" z3="1.323726852861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348281106838e1" y3="2.136478598161e0" z3="-7.946849668906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475626861695e1" y3="2.892508138245e0" z3="-8.723295920308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724814084905e1" y3="-1.627409230776e-2" z3="-2.480587187362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594997168499e1" y3="7.440998410179e-1" z3="-2.883495973846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599919210214e1" y3="2.161849304965e0" z3="2.342270201601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719353867070e1" y3="2.831142808872e0" z3="1.324461573342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969443382508e1" y3="1.691470012397e-2" z3="8.671955669386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846576264465e1" y3="7.340473420221e-1" z3="1.180412361995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842312383970e1" y3="2.109139445502e0" z3="5.816485752937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964586896432e1" y3="2.863205114657e0" z3="-1.514488850139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.457353983014e-2" y3="4.253111151005e0" z3="2.612229629691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232624564451e0" y3="4.964395743734e0" z3="2.649954475194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228184826982e0" y3="6.391944558413e0" z3="3.183343115734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.277815209121e-3" y3="7.098057094971e0" z3="3.519372684063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493027594074e0" y3="4.282885493428e0" z3="3.590832950504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252437261884e0" y3="4.987751830841e0" z3="3.743222627964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242085925964e0" y3="6.384938975292e0" z3="3.940598434471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477984880474e0" y3="7.117325740670e0" z3="3.284195775567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932994486867e0" y3="4.294247649930e0" z3="2.473676677317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716394983436e0" y3="4.988551308590e0" z3="3.845601091105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732992140673e0" y3="6.409667874666e0" z3="3.143140003251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.930567514259e0" y3="7.080415428242e0" z3="8.463923922160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382073857875e0" y3="4.245472287481e0" z3="2.758606010299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147511959388e0" y3="4.972023919498e0" z3="2.690873491431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166939289382e0" y3="6.393495320865e0" z3="1.718656677550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389541301382e0" y3="7.061718723830e0" z3="6.345984741302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844246066398e0" y3="4.259136912953e0" z3="4.245562544516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613603707621e0" y3="4.961941413209e0" z3="3.624582832542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610784390106e0" y3="6.366658986182e0" z3="2.344846184732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847845826977e0" y3="7.056496179959e0" z3="1.704290854900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228839305468e1" y3="4.257787531988e0" z3="3.781630048669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106991588916e1" y3="4.971721842496e0" z3="4.569728535976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105362525152e1" y3="6.389492764433e0" z3="3.533522203260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229737712760e1" y3="7.116268123526e0" z3="3.213237138329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475039128622e1" y3="4.304846596290e0" z3="2.520642740074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353273040287e1" y3="4.986888487913e0" z3="3.636981328513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352896812958e1" y3="6.396481705662e0" z3="4.118862356531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475899154391e1" y3="7.099435798754e0" z3="3.506221478680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721595198893e1" y3="4.267165361351e0" z3="1.838291693397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598027331202e1" y3="4.987368479835e0" z3="2.555858020155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596615065233e1" y3="6.388236914241e0" z3="2.728303591541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716699780063e1" y3="7.120546130546e0" z3="-8.586567828898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967022161354e1" y3="4.276125945158e0" z3="1.772011668183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843024803254e1" y3="4.942573684667e0" z3="1.703933921154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846308251129e1" y3="6.370956593729e0" z3="-1.006678810432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968692903311e1" y3="7.105466118490e0" z3="1.688422400886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.615550892758e-2" y3="8.492628302883e0" z3="2.118161717442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227007795607e0" y3="9.214524011286e0" z3="2.027833911431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229123797057e0" y3="1.064811801083e1" z3="1.967933098044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.175435476933e-2" y3="1.136790304205e1" z3="1.044170232579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.459320530726e0" y3="8.482462086690e0" z3="1.619992577564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219275961874e0" y3="9.180908479146e0" z3="-6.961069318107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243764799033e0" y3="1.066199845461e1" z3="-1.501579518422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504691927873e0" y3="1.136158698336e1" z3="1.486207917386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909792590602e0" y3="8.483411873240e0" z3="-3.267529749468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651206709950e0" y3="9.233524102870e0" z3="-1.965262456379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703089650853e0" y3="1.066474701573e1" z3="1.119897345182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927822681686e0" y3="1.134719644666e1" z3="2.693445878812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.419210014509e0" y3="8.493581438628e0" z3="-2.175826557322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164955467643e0" y3="9.262395446463e0" z3="-3.286514068085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161913960524e0" y3="1.065921206519e1" z3="1.198549765484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374287891605e0" y3="1.132883001249e1" z3="2.803693478114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838394875124e0" y3="8.476868944641e0" z3="-1.805181372658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628013582093e0" y3="9.235661825988e0" z3="6.761730656837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621331484860e0" y3="1.060510256941e1" z3="1.945328574879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861948789780e0" y3="1.132937404751e1" z3="2.268543832250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231797240176e1" y3="8.467549622304e0" z3="4.702796702235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111378313851e1" y3="9.222843244625e0" z3="-2.658586856143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108732354730e1" y3="1.066030253053e1" z3="4.710884570001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228732496043e1" y3="1.136006513296e1" z3="1.478481042738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478864091573e1" y3="8.500741998193e0" z3="1.197483011844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355521830587e1" y3="9.148831901486e0" z3="-2.123581246900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353513868256e1" y3="1.070074567472e1" z3="-2.061580274727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477616272612e1" y3="1.138329039294e1" z3="6.935288455409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720934963209e1" y3="8.552794964756e0" z3="1.447749952764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598067050583e1" y3="9.237075837521e0" z3="1.126904299285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598660077444e1" y3="1.066464093698e1" z3="7.228408465240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722531626490e1" y3="1.133400311255e1" z3="1.459647245883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966116977817e1" y3="8.507463959259e0" z3="1.961461612057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842507302418e1" y3="9.222978990693e0" z3="2.072597891540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842977555252e1" y3="1.064566406290e1" z3="2.554688986246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967285885371e1" y3="1.135567326899e1" z3="2.649230023681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.240776087602e-4" y3="1.274751366946e1" z3="9.127266669028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202421646041e0" y3="1.348607321179e1" z3="1.900032794412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219049451357e0" y3="1.488675758760e1" z3="5.021996949849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.291715466188e-3" y3="1.560138358604e1" z3="-3.489362139634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501479170372e0" y3="1.275453632815e1" z3="2.398136940152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269139867220e0" y3="1.342876633393e1" z3="-1.571510757736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287739205856e0" y3="1.489151768140e1" z3="-3.313433458291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495359332683e0" y3="1.561484303819e1" z3="5.990928452754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921673280932e0" y3="1.276098398109e1" z3="4.227009389487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697270199577e0" y3="1.347044991569e1" z3="3.491643062839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688149013738e0" y3="1.490261613157e1" z3="2.628618327600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921304488315e0" y3="1.560251326951e1" z3="2.704858654887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384501219569e0" y3="1.275351984653e1" z3="4.109375107987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157930869435e0" y3="1.346769247131e1" z3="4.320732919796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160976450235e0" y3="1.488119319544e1" z3="3.197097615743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383191013127e0" y3="1.555432494387e1" z3="1.594002120299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855849504067e0" y3="1.273994400816e1" z3="3.091300246212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608535736687e0" y3="1.345865967565e1" z3="3.338946252822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.589802686112e0" y3="1.485570199343e1" z3="1.814017741163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818730172710e0" y3="1.557396751228e1" z3="-1.793057892237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230016961123e1" y3="1.275432946496e1" z3="3.528431780342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107186608785e1" y3="1.343036825188e1" z3="3.034476493018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110119494989e1" y3="1.483673539906e1" z3="-6.885782178626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234127500025e1" y3="1.557455272279e1" z3="5.918023892925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473431881235e1" y3="1.278209160009e1" z3="2.138881789077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353422418232e1" y3="1.347737815731e1" z3="3.167791505075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353012814135e1" y3="1.490886439672e1" z3="2.280997532193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477957549689e1" y3="1.563620449458e1" z3="2.366218815566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725502695515e1" y3="1.276789629217e1" z3="-7.817111215717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596597202259e1" y3="1.351650583758e1" z3="-4.150592493572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600204526868e1" y3="1.494271144071e1" z3="2.409696363318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722512867653e1" y3="1.562022547229e1" z3="2.763340685968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968099137449e1" y3="1.277954636654e1" z3="2.799593181888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847816102802e1" y3="1.349793994601e1" z3="2.117719142198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846688375691e1" y3="1.489610953295e1" z3="2.473202759290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969406499868e1" y3="1.560145840702e1" z3="1.894526988343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205719231820e-3" y3="1.707939176323e1" z3="-2.056274636489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227277880990e0" y3="1.775245114666e1" z3="1.777793983743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214477836930e0" y3="1.916193756370e1" z3="2.451446358175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.990112697640e-2" y3="1.985930236836e1" z3="1.881228393637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477216079205e0" y3="1.701910944498e1" z3="1.395427383594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269371143996e0" y3="1.775790722741e1" z3="5.833093657314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262264260370e0" y3="1.913861174738e1" z3="1.834502061933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500085116825e0" y3="1.985245919693e1" z3="2.345174992616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905016519295e0" y3="1.700179599838e1" z3="1.758845354010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706015146680e0" y3="1.772115841481e1" z3="2.450799468942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713758920132e0" y3="1.914625526650e1" z3="2.457426232200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941776887624e0" y3="1.986381574820e1" z3="1.830071639247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403517603698e0" y3="1.697659136780e1" z3="-2.016478906266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120273592649e0" y3="1.772830565927e1" z3="-1.505678954644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156449769587e0" y3="1.916474738015e1" z3="8.774457166294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376988698681e0" y3="1.984124230551e1" z3="7.594897622086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849662980898e0" y3="1.703327555558e1" z3="-1.099797744204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640373076717e0" y3="1.773102797331e1" z3="7.882479870527e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626646634410e0" y3="1.912707763910e1" z3="5.904422586962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855798348435e0" y3="1.982952249071e1" z3="1.306357628421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229991399762e1" y3="1.698904149185e1" z3="-2.784051245326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105960423570e1" y3="1.772114398288e1" z3="-2.486748126977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108046143866e1" y3="1.912264446201e1" z3="1.006812055564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231344232070e1" y3="1.984614641019e1" z3="1.400643236564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479964807048e1" y3="1.702914451555e1" z3="1.398961048862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358246589801e1" y3="1.774749363502e1" z3="-2.196036900408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354401857352e1" y3="1.917912525324e1" z3="4.223108394593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475727881247e1" y3="1.987423894769e1" z3="5.151097716211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723106556925e1" y3="1.703367766943e1" z3="3.115859245735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600797531667e1" y3="1.773921052953e1" z3="2.161370309952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600685024655e1" y3="1.915681641221e1" z3="8.618410484936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721864886494e1" y3="1.983150968273e1" z3="6.722262433431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969168538864e1" y3="1.703640151443e1" z3="2.390665005836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845937788812e1" y3="1.774065463631e1" z3="3.172628847411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845016888447e1" y3="1.915249210375e1" z3="2.342718417518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967554822320e1" y3="1.987394900261e1" z3="2.128373213877e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.120695576150e-1" y3="1.643545156148e1" z3="-1.523821196080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707120875617e0" y3="1.731469895779e1" z3="-1.432384768662e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299513922411e1" y3="1.735811976982e1" z3="-1.502487891340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.409421934644e0" y3="1.403001174669e1" z3="-1.487203371901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046411922663e1" y3="1.508761451159e1" z3="-1.388849620780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659887067703e1" y3="1.316625248038e1" z3="-1.314267600887e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.248121414965e0" y3="9.886646133024e0" z3="-1.377315190072e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.894519977608e0" y3="8.935155232298e0" z3="-1.534683611774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352474714177e1" y3="9.937602289344e0" z3="-1.425356894226e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.146270615335e0" y3="8.813447208332e0" z3="-1.512613848923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043934656557e1" y3="8.804840496266e0" z3="-1.483069149208e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778370513489e1" y3="6.715912771662e0" z3="-1.342204720179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.853657628429e0" y3="2.571856281483e0" z3="-1.454653364447e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.504274563123e0" y3="2.589389092565e0" z3="-1.412580746601e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405817199720e1" y3="2.559157221400e0" z3="-1.352799435769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299246503612e0" y3="1.466135944509e0" z3="-1.394475697022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.691342033609e0" y3="1.501714046740e0" z3="-1.381617934095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661278885005e1" y3="3.391093153292e-1" z3="-1.511490643591e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.01,-.0239,.0607;-1.1922,.6876,-.0073;-1.1679,2.1303,-.2619;.03,2.8912,.067;2.5091,-.0115,.1209;1.2666,.6817,-.1776;1.2747,2.1837,-.1084;2.5085,2.8698,.2138;4.9423,.0103,.1199;3.7035,.7156,.0973;3.6806,2.1401,.1081;4.9006,2.8849,-.1123;7.3673,-.0221,.0238;6.1733,.6845,-.0044;6.1954,2.1333,-.2267;7.3924,2.8725,.1149;9.875,-.0216,.1189;8.6323,.681,-.177;8.6414,2.1799,-.0736;9.8621,2.8566,.3026;12.3005,-.0117,.2331;11.0607,.697,.2113;11.0594,2.1394,.2869;12.2697,2.8615,.2787;14.7224,.0131,.0134;13.5172,.6884,.1324;13.4828,2.1365,-.0795;14.7563,2.8925,-.0872;17.2481,-.0163,-.2481;15.95,.7441,-.2883;15.9992,2.1618,.0234;17.1935,2.8311,.1324;19.6944,.0169,.0867;18.4658,.734,.0118;18.4231,2.1091,.0582;19.6459,2.8632,-.1514;.0146,4.2531,.2612;-1.2326,4.9644,.265;-1.2282,6.3919,.3183;-.0013,7.0981,.3519;2.493,4.2829,.3591;1.2524,4.9878,.3743;1.2421,6.3849,.3941;2.478,7.1173,.3284;4.933,4.2942,.2474;3.7164,4.9886,.3846;3.733,6.4097,.3143;4.9306,7.0804,.0846;7.3821,4.2455,.2759;6.1475,4.972,.2691;6.1669,6.3935,.1719;7.3895,7.0617,.0635;9.8442,4.2591,.4246;8.6136,4.9619,.3625;8.6108,6.3667,.2345;9.8478,7.0565,.1704;12.2884,4.2578,.3782;11.0699,4.9717,.457;11.0536,6.3895,.3534;12.2974,7.1163,.3213;14.7504,4.3048,.2521;13.5327,4.9869,.3637;13.529,6.3965,.4119;14.759,7.0994,.3506;17.216,4.2672,.1838;15.9803,4.9874,.2556;15.9662,6.3882,.2728;17.167,7.1205,-.0859;19.6702,4.2761,.1772;18.4302,4.9426,.1704;18.4631,6.371,-.1007;19.6869,7.1055,.1688;-.0262,8.4926,.2118;-1.227,9.2145,.2028;-1.2291,10.6481,.1968;-.0118,11.3679,.1044;2.4593,8.4825,.162;1.2193,9.1809,-.0696;1.2438,10.662,-.1502;2.5047,11.3616,.1486;4.9098,8.4834,-.3268;3.6512,9.2335,-.1965;3.7031,10.6647,.112;4.9278,11.3472,.2693;7.4192,8.4936,-.2176;6.165,9.2624,-.3287;6.1619,10.6592,.1199;7.3743,11.3288,.2804;9.8384,8.4769,-.1805;8.628,9.2357,.0676;8.6213,10.6051,.1945;9.8619,11.3294,.2269;12.318,8.4675,.047;11.1138,9.2228,-.2659;11.0873,10.6603,.0471;12.2873,11.3601,.1478;14.7886,8.5007,.1197;13.5552,9.1488,-.2124;13.5351,10.7007,-.2062;14.7762,11.3833,.0694;17.2093,8.5528,.1448;15.9807,9.2371,.1127;15.9866,10.6646,.0723;17.2253,11.334,.146;19.6612,8.5075,.1961;18.4251,9.223,.2073;18.4298,10.6457,.2555;19.6729,11.3557,.2649;-.0004,12.7475,.0913;-1.2024,13.4861,.19;-1.219,14.8868,.0502;-.0093,15.6014,-.3489;2.5015,12.7545,.2398;1.2691,13.4288,-.1572;1.2877,14.8915,-.3313;2.4954,15.6148,.0599;4.9217,12.761,.4227;3.6973,13.4704,.3492;3.6881,14.9026,.2629;4.9213,15.6025,.2705;7.3845,12.7535,.4109;6.1579,13.4677,.4321;6.161,14.8812,.3197;7.3832,15.5543,.1594;9.8558,12.7399,.3091;8.6085,13.4587,.3339;8.5898,14.8557,.1814;9.8187,15.574,-.1793;12.3002,12.7543,.3528;11.0719,13.4304,.3034;11.1012,14.8367,-.0689;12.3413,15.5746,.0592;14.7343,12.7821,.2139;13.5342,13.4774,.3168;13.5301,14.9089,.2281;14.7796,15.6362,.2366;17.255,12.7679,-.0782;15.966,13.5165,-.0415;16.002,14.9427,.241;17.2251,15.6202,.2763;19.681,12.7795,.28;18.4782,13.4979,.2118;18.4669,14.8961,.2473;19.6941,15.6015,.1895;.0062,17.0794,-.2056;-1.2273,17.7525,.1778;-1.2145,19.1619,.2451;.0199,19.8593,.1881;2.4772,17.0191,.1395;1.2694,17.7579,.0583;1.2623,19.1386,.1835;2.5001,19.8525,.2345;4.905,17.0018,.1759;3.706,17.7212,.2451;3.7138,19.1463,.2457;4.9418,19.8638,.183;7.4035,16.9766,-.2016;6.1203,17.7283,-.1506;6.1564,19.1647,.0877;7.377,19.8412,.0759;9.8497,17.0333,-.011;8.6404,17.731,.0079;8.6266,19.1271,.059;9.8558,19.8295,.1306;12.2999,16.989,-.2784;11.0596,17.7211,-.0249;11.0805,19.1226,.1007;12.3134,19.8461,.1401;14.7996,17.0291,.1399;13.5825,17.7475,-.2196;13.544,19.1791,.0422;14.7573,19.8742,.0515;17.2311,17.0337,.3116;16.008,17.7392,.2161;16.0069,19.1568,.0862;17.2186,19.8315,.0672;19.6917,17.0364,.2391;18.4594,17.7407,.3173;18.4502,19.1525,.2343;19.6755,19.8739,.2128;-.1121,16.4355,-1.5238;6.7071,17.3147,-1.4324;12.9951,17.3581,-1.5025;1.4094,14.03,-1.4872;10.4641,15.0876,-1.3888;16.5989,13.1663,-1.3143;1.2481,9.8866,-1.3773;6.8945,8.9352,-1.5347;13.5247,9.9376,-1.4254;4.1463,8.8134,-1.5126;10.4393,8.8048,-1.4831;17.7837,6.7159,-1.3422;-1.8537,2.5719,-1.4547;5.5043,2.5894,-1.4126;14.0582,2.5592,-1.3528;1.2992,1.4661,-1.3945;8.6913,1.5017,-1.3816;16.6128,.3391,-1.5115;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35903.3919150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35864.2831388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4690433</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39255.2236932</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35501.6217480</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4085245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.2971372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.7977345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9583043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.2916081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.8647829</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9115687</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.8273101</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.7383529</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9254708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.4628238</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.5997117</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9596290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.2460970</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.4538058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0030586</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.9320213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1193925</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0265938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8215462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9367986</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0327956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7139361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7819710</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4177976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4463637</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289892</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3948817</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4141256</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290623</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3990809</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4114886</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3896393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3988652</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3891509</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3938794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3955967</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3983931</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3995697</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4009221</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295811</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3970600</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3977040</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296017</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.395416</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.282926052710e-2 3.210588884447e-2 1.530716223150e-2 7.343063353694e-2 -2.747340357240e-3 -6.875168480835e-3 1.789184901846e-2 1.751308181355e-2 1.916826802520e-2 5.424157073109e-3 -1.803382967574e-1 -2.004016462720e-2 6.764745463799e-2 4.438927524311e-3 1.609931550758e-2 1.573827603918e-2 -4.334800155628e-2 2.257137731026e-2 -1.962247808106e-2 9.777781458840e-2 -2.708626530571e-3 2.253347701647e-2 -2.128039891198e-2 -1.129545170845e-2 9.990962083993e-2 -3.401799387202e-2 -2.206421782733e-2 -5.837498650224e-2 5.039140192414e-2 -4.128315267122e-2 6.890408475344e-3 -1.506441157383e-2 -2.691468810120e-2 7.964373792770e-3 1.598814952488e-2 2.220552960258e-2 7.728631481375e-2 6.211588056040e-2 -9.424529721280e-3 -6.642968777584e-2 -2.486393349892e-2 1.316184902274e-2 5.255267148540e-2 3.067648121806e-2 -8.848119147512e-2 5.127144877974e-2 -3.176147259217e-3 -6.074056399990e-2 -1.768387423414e-2 7.698057974653e-2 
-5.602825969767e-3 8.421256983336e-3 5.930088246865e-2 -1.804168244028e-1 -7.611344549804e-2 1.054081003979e-2 9.548901942263e-2 7.651383080480e-2 -5.326088216235e-2 4.400131851743e-2 -5.388072874222e-2 1.672893790880e-3 -3.584003948459e-2 4.447049047989e-2 2.809528656812e-3 2.338133978289e-2 9.491876270840e-2 1.279454023505e-2 -2.096987491393e-2 -6.911523749075e-2 -2.263869582453e-3 3.698459558151e-2 1.280093774097e-2 -1.052124750384e-1 -8.414440992429e-3 -4.686203942920e-2 1.430245703316e-2 3.659002667559e-5 -2.672161899181e-2 2.384532073008e-2 1.135975912639e-2 4.223331959061e-2 4.079003866666e-3 -2.989805404173e-3 -9.199702444367e-2 -3.550784420036e-2 -1.821405206350e-2 3.492522817712e-2 2.144766747448e-2 -7.490142253238e-3 -1.421882723973e-2 1.247960009450e-2 -4.805792606793e-2 -3.654831857648e-2 -1.515295236742e-2 -4.924818485358e-2 -7.843697183700e-4 -2.980683352363e-2 -1.522942362535e-2 3.577414782218e-2 1.256277618318e-1 -3.191265221907e-2 4.199884489454e-2 -7.644130960752e-2 -7.436634390656e-2 
-4.782884600116e-2 -3.308065802608e-2 -4.782992293236e-2 -1.205627214558e-2 6.784192452275e-2 1.929437255979e-2 -8.755992259979e-2 -3.414491613075e-2 2.738630969302e-3 3.925370282434e-2 5.509136265327e-3 9.649174182604e-2 3.137922459429e-2 5.065792004142e-4 2.741811039812e-2 -4.525667451021e-2 -4.942698261182e-2 2.490259309715e-2 5.309155085005e-2 1.575656354669e-2 1.026875983435e-2 -3.342832963895e-2 -4.039877415581e-2 1.334093016866e-2 -2.029287734334e-2 -2.988339939208e-2 2.118867397772e-2 3.859490614970e-3 -5.155908773467e-2 1.028260610047e-2 -8.692906965813e-3 3.591862739440e-2 -6.572076124891e-3 -7.917699203455e-2 1.762198457440e-2 -1.882106265372e-2 2.236629029222e-3 4.835947123287e-2 -2.730575823780e-2 -6.126509341109e-3 -4.689697009965e-2 -4.642200303738e-2 6.582248605842e-2 -3.560972548792e-3 -5.540318970390e-3 -5.140938881710e-2 -8.502972146123e-2 4.833803169825e-2 -2.854716475863e-3 1.364019725676e-2 -9.635218794031e-3 2.664102575968e-3 6.056331460318e-2 8.255350553787e-3 3.149109276408e-2 
2.762427986429e-2 4.818720831655e-2 2.813996570824e-2 -5.164274670187e-2 6.235543419249e-3 1.124930309762e-2 5.251835501162e-2 3.466446607665e-2 2.914128708595e-2 -5.068947799670e-3 7.777694595545e-2 -4.082814111536e-2 -1.416736750546e-2 5.263519402562e-2 -1.143943368825e-3 2.124973298854e-2 5.495444964099e-2 -4.119699985245e-2 3.838739046751e-2 -1.890453981392e-2 -4.724527630560e-2 -4.546547185304e-3 9.977122620105e-3 1.986228243962e-2 -2.126909006405e-2 4.394437560495e-2 3.747014268880e-2 7.846016610957e-5 2.509288017135e-2 5.171754268657e-2 1.674392647180e-2 2.716760639323e-3 4.960235047542e-2 -1.341022297848e-2 -1.298445094961e-2 -9.264197591025e-3 1.750083592691e-2 -3.107729581192e-2 9.362904168365e-3 4.300395305283e-2 -5.652709071104e-2 -4.186282017701e-3 -5.757819141126e-2 4.017989127376e-3 1.037248544756e-1 1.920910059476e-2 -3.144525077644e-2 -5.754818630398e-2 2.470771770728e-2 3.313197501285e-2 2.023661873330e-2 8.823727329047e-3 -1.041231807589e-2 -5.112802227686e-2 -2.857842002508e-2 
4.378903481030e-2 3.656482121623e-2 -5.739282606258e-2 1.959909686068e-2 -8.771885978356e-2 2.892584452077e-2 6.472005280054e-2 3.523482526455e-2 -1.319098216875e-2 3.200970383488e-2 -6.712425872548e-2 1.075650326128e-1 -1.495465806999e-2 -3.750112812951e-2 1.463974203971e-2 5.414035594328e-2 -6.699571385435e-2 -1.238975901861e-2 1.671032978252e-2 5.296559612986e-2 2.539589856164e-2 -2.740505462089e-2 -8.760209231535e-2 7.444626001216e-3 1.581111886866e-2 1.228587158893e-2 -3.347170649873e-2 5.845634425367e-2 1.503495669410e-3 -1.846159598683e-2 8.531374928103e-3 -2.231016234186e-2 -5.268716194952e-2 -2.955776780516e-2 -4.380674304234e-2 -1.631573866115e-2 -2.602236341994e-2 2.769655373740e-3 4.632767352691e-2 -2.125337795268e-2 -2.230116688119e-2 -3.786485336874e-2 1.321336529724e-2 8.477720253423e-2 7.181523547708e-2 -1.466405394483e-2 -9.058776903515e-2 -4.288616346538e-2 -4.809532290599e-2 -5.665636961614e-2 -3.630961041426e-2 2.625507219572e-2 1.535986417964e-2 1.007212277240e-2 -7.722175097532e-3 
-2.171465463410e-2 5.365730400785e-2 -2.119525168375e-3 3.842025430304e-2 -1.114202367193e-1 2.335234203194e-2 1.089418923776e-2 -1.555138011737e-2 -4.978220153154e-2 1.615308239754e-2 6.203790287998e-2 -2.203949180463e-2 -8.361258534193e-2 9.015101880637e-3 3.897337028768e-2 7.856252129131e-2 -6.334395599020e-2 -6.989102023435e-2 -2.727396228772e-2 -2.749478235231e-2 3.488552325938e-2 2.072660322924e-2 1.010403007246e-2 1.080981825743e-2 -6.014537977592e-3 3.642564082438e-2 3.791087383552e-2 4.080628268967e-3 -4.641919046703e-2 -3.402202573171e-3 -1.126020683278e-2 -3.576511390643e-2 3.400773551209e-3 5.227348645307e-2 -3.420088841550e-2 7.096818635357e-4 -6.242789879188e-2 4.510571999783e-2 -1.479801232737e-2 -1.273729658209e-2 -6.037285907542e-2 1.382289922319e-2 8.200710189450e-2 4.868780382197e-3 4.621790697274e-2 -4.920923241355e-3 2.979162392314e-2 4.005345550500e-3 1.001888407545e-1 2.737327068530e-2 -8.501904916920e-3 -1.932542922935e-2 -1.657080120961e-2 1.297745115889e-3 5.308993706732e-2 
-3.488348573692e-2 -3.736743063118e-2 -1.564876972290e-2 2.228925413416e-2 -1.244028152872e-2 7.323950744032e-3 3.715606952940e-2 1.090902109419e-2 4.731000965703e-3 6.895728226281e-2 2.010733940712e-2 -8.613187616441e-2 -4.447788183557e-2 -5.460891476180e-2 9.740343967906e-3 7.608697829956e-3 4.352217275158e-2 -4.630756557572e-2 -1.442358282159e-2 1.332027882761e-1 2.182586530248e-2 4.526955511941e-2 5.859427170947e-3 8.372456197668e-2 -1.867656180034e-2 -1.837968178763e-2 2.666300806415e-2 -1.736150417572e-2 -5.722319770719e-2 7.118137968702e-2 3.872394625273e-2 -1.239239785714e-2 -3.015369535647e-2 8.339288072312e-2 3.148894336734e-2 -4.647448621016e-2 -4.264526543939e-2 -1.786348077450e-2 5.013615754865e-2 -5.073013640391e-3 -7.448911504788e-3 -4.818955288946e-2 3.605302090886e-2 1.426209826056e-2 -1.284433070209e-2 4.945506762933e-2 4.088619292487e-3 -1.018886686237e-1 -5.919554699326e-2 3.489818025111e-3 -1.135235183277e-3 2.439569733998e-2 -7.232095863376e-3 -1.909161739897e-2 -3.286509644475e-2 
8.363192365553e-3 4.105265712895e-2 1.439196715178e-2 -6.763294678823e-2 -3.096881595431e-2 -6.528710565740e-2 -6.693124143718e-2 8.767768502059e-2 9.073944626933e-2 -2.694966866866e-2 -3.137232559999e-2 -3.183678517346e-2 -1.482343503037e-5 -6.212389328818e-3 -5.147305496841e-2 -3.192851937983e-3 2.842912218027e-3 -1.500992523547e-3 -2.620124533622e-2 5.635495625002e-2 -2.352450288182e-2 7.195624901349e-3 -1.665454532930e-2 7.058978973542e-2 -5.554342987346e-3 3.307699114257e-2 -9.028271275482e-2 1.237707738161e-3 -2.395582668359e-2 4.157894386638e-2 3.284040791342e-2 1.105098735583e-2 5.718405139242e-2 -1.370530124776e-2 -2.690608726584e-2 4.168499483447e-2 1.689659195360e-2 2.390334698719e-3 -1.271145212790e-1 1.164106415782e-2 3.816364172501e-2 -7.538260195438e-2 -3.571441668488e-2 2.945260647192e-2 6.217788286945e-2 1.419126160388e-2 -1.155874605732e-1 -3.110737254558e-2 -3.511727272129e-3 7.292983005388e-2 -1.388935796811e-2 5.542654099908e-3 -4.373527497424e-2 -1.834672943068e-2 4.270585025022e-2 
9.269539051108e-2 9.587515580170e-2 2.169285287259e-2 -4.618931567343e-2 -3.408465599837e-2 1.871867590273e-2 6.451726877631e-2 -2.655248056687e-2 -9.012896808517e-3 1.739318538561e-2 -3.346939691487e-2 2.892644121214e-2 -2.388772643881e-2 6.160437453179e-2 2.164774672095e-2 -1.607266662707e-2 -5.610605230688e-2 -2.813380696324e-3 -4.219201980125e-2 5.601887360519e-2 1.252898225809e-2 4.635539057426e-2 -1.318232253844e-1 7.455687458155e-2 -3.334190085228e-2 6.124515208824e-2 -1.053530319297e-2 6.194048464293e-2 -2.459719973163e-2 -2.983949559914e-2 -6.613569522435e-2 4.259982468800e-2 3.033812954203e-2 -5.535537985217e-3 -7.548384719343e-3 2.483307039729e-2 5.682753443658e-2 1.366684717843e-2 4.143144710685e-2 5.818154920726e-2 -7.419392964329e-2 -1.719984113796e-3 1.162217602422e-2 1.976314743199e-3 9.350248907512e-3 -6.119135482178e-3 -5.364755733769e-2 -1.330732177935e-2 -4.094859081173e-2 -7.761822398324e-3 -2.645586170545e-3 -7.158093576419e-3 -8.535647186080e-3 3.535160146653e-2 4.318427023702e-4 
3.847127314067e-2 2.890015132152e-2 3.914681310153e-2 3.341427172510e-2 3.165242755808e-2 1.483680268388e-2 4.146103644816e-3 -1.141660820239e-2 -8.610976371472e-3 -5.847379344301e-2 -1.475357835893e-3 -5.769244275071e-2 5.033647813073e-2 -3.411151450657e-2 -9.610947250781e-2 3.664250654948e-2 -1.185037602208e-2 2.985296704311e-2 -4.059390281705e-2 4.538070093464e-2 5.400719288286e-2 -2.928625058309e-2 -6.005960497846e-3 -3.566662242359e-2 -3.529422001312e-2 -2.812266618375e-2 4.323049787971e-2 1.296741699243e-2 2.970628429568e-2 -5.868490009037e-2 -4.220991518375e-2 7.059916802670e-2 -1.748412958431e-3 4.846648423851e-2 3.690856510986e-3 3.990634871461e-2 4.129466128719e-2 4.918197822692e-4 -9.928454841696e-2 -3.115800675880e-2 2.490703119424e-3 4.499160392699e-2 1.277606103339e-1 -1.787194071150e-2 -4.284138316469e-2 -5.962541559364e-2 3.116216533682e-2 4.738996245788e-2 -6.294038927126e-2 1.551062171242e-2 -1.335977436128e-2 5.104303919564e-2 -4.720276929781e-2 -5.237600727836e-3 -1.857478147533e-2 
5.371734199576e-2 2.548615771958e-2 4.568348921480e-3 -1.712715392733e-2 -3.254906136539e-4 1.468064808727e-3 -2.116730722162e-1 -5.824881599566e-2 -2.592810780467e-2 4.954116811022e-2 -5.737560783919e-2 1.264355338621e-1 -1.151050645564e-2 -5.721340477619e-2 8.519164168096e-3 -3.711583667415e-2 1.210637294193e-2 7.320037197383e-3 -1.020345836092e-2 9.944979196213e-4 -1.269473380901e-2 -3.942588727967e-2 -4.712287092208e-2 2.203353470136e-2 -1.077201762874e-1 1.896120920257e-2 2.864725536412e-3 -5.248985822823e-2 7.116417248651e-2 7.784301054587e-3 4.634587463489e-3 -1.009368730284e-2 2.981174280453e-2 -5.339607314206e-2 -3.104711274719e-2 2.202833816191e-2 -2.411125115772e-2 -6.329353526262e-3 9.974041539739e-2 -1.625284254753e-2 -1.181263856445e-3 4.250819066741e-2 -4.679554333421e-2 2.404393323722e-3 -9.266507898027e-2 7.514429705963e-2 -9.932954472390e-3 -5.512066807238e-2 5.245489281801e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.572034513097e-2 -1.978877065112e-2 -6.335310842096e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.116730722162e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.517039621319e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.116730722162e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017981738181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932612010712e-1 5.098378606886e-1 4.602594999287e-1 7.592968658668e-1 4.545200420588e-1 5.063969471265e-1 1.808988753535e-1 4.895382221474e-1 4.935294019418e-2 3.336122956462e-2 4.775367628832e-3 3.057388957770e-2 4.590879697357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019110136873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979564207064e-1 5.065488457974e-1 4.648063940553e-1 7.596121550180e-1 4.559078891139e-1 4.771033447744e-1 1.836147191296e-1 5.113371075917e-1 4.598172364748e-2 2.668941274576e-2 5.177189190843e-3 3.531742422332e-2 4.905751087830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990611422798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864295000060e-1 5.877539016207e-1 3.901387893734e-1 5.878721550928e-1 3.925132517706e-1 5.414808946633e-1 3.015548449657e-1 5.127055076935e-1 5.090852597434e-2 6.338655051248e-2 5.960662529175e-2 5.980408020008e-2 5.645679563371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033764034489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131947021945e-1 4.998156656606e-1 4.609239243841e-1 7.642214856958e-1 4.862301030877e-1 5.045273532465e-1 1.848158582803e-1 4.604098136638e-1 4.908423432328e-2 3.037766384072e-2 9.574022412663e-3 2.546194330121e-2 4.512726439758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013888899170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941843737063e-1 5.097538430725e-1 4.515203480113e-1 7.620494947589e-1 4.611666909507e-1 5.069528096243e-1 1.822063444667e-1 4.854517543905e-1 4.789870242597e-2 3.211712441622e-2 5.260999674955e-3 2.860662557966e-2 4.671978809156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993505901963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949394401758e-1 5.842439297249e-1 3.948203256019e-1 5.915659566174e-1 3.952758515571e-1 4.984275679580e-1 2.922970650005e-1 5.563846637152e-1 5.665576294670e-2 5.731616187302e-2 6.000096128147e-2 6.214903632728e-2 4.942917918421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978785348982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944879102420e-1 5.859609146566e-1 3.948353761295e-1 5.804244825138e-1 3.866296199949e-1 5.073484391407e-1 2.858502591975e-1 5.626822933085e-1 5.312273872870e-2 5.047724385515e-2 6.436623142472e-2 6.327390040092e-2 4.932593938894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019126993644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890452194778e-1 5.113770863422e-1 4.562748496189e-1 7.650607976415e-1 4.634259684291e-1 4.995607846240e-1 1.858528170020e-1 4.846366037211e-1 4.768019837877e-2 3.283750685252e-2 5.959465376383e-3 3.009263963225e-2 4.732305654734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989725320692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766532125458e-1 5.195531416353e-1 4.512474010385e-1 7.546100644950e-1 4.338434133598e-1 5.019557024106e-1 1.775085082358e-1 5.112858056350e-1 4.762379091485e-2 3.187161773245e-2 2.661253286636e-3 3.398917362302e-2 4.692223577903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996838223494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744820595363e-1 5.211224273663e-1 4.413867131160e-1 7.502058390157e-1 4.506889889161e-1 5.057320634425e-1 1.809618452207e-1 5.044824625095e-1 4.656368549044e-2 3.507039148308e-2 3.125564784448e-3 3.443269623957e-2 4.858348637286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007542002711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923118728707e-1 5.117529016385e-1 4.303925534530e-1 7.459383755413e-1 4.740048303846e-1 5.150700715538e-1 1.876218300051e-1 4.849050652708e-1 4.637485417315e-2 3.489622264727e-2 6.334140272583e-3 2.872846903477e-2 4.921081586581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974774812827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915696629099e-1 5.855651972760e-1 3.972224663998e-1 5.728095088797e-1 3.835325425494e-1 5.457240787028e-1 2.942738173478e-1 5.255076860076e-1 4.944338672650e-2 5.840980260907e-2 6.708512911801e-2 5.218938662798e-2 5.144214767284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020074673621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955833705279e-1 5.079816388777e-1 4.593766729981e-1 7.686827654678e-1 4.527923905560e-1 5.031017450100e-1 1.782060855229e-1 4.921542739703e-1 4.874844344032e-2 3.283688291068e-2 3.743259005250e-3 2.998827207301e-2 4.687887326151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019144695775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975561049372e-1 5.070313110756e-1 4.628232282814e-1 7.566367052499e-1 4.593641668745e-1 4.798021609347e-1 1.835157314210e-1 5.100620709337e-1 4.529004276429e-2 2.721718713082e-2 4.823719911066e-3 3.587377745885e-2 4.914848880155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990376854798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883727615218e-1 5.861434431846e-1 3.853219472215e-1 5.913319825037e-1 3.951174692010e-1 5.436772845445e-1 3.006024711354e-1 5.108171021430e-1 5.091599817047e-2 6.245714783697e-2 5.921839576265e-2 5.937084849464e-2 5.703000307802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037698116866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110753583253e-1 5.011415858174e-1 4.644105127727e-1 7.710751722199e-1 4.843486849289e-1 4.991874430310e-1 1.843645922896e-1 4.619157117430e-1 4.869192262412e-2 3.015845516595e-2 9.460609766428e-3 2.572681325156e-2 4.614125493044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014445524220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941857009521e-1 5.096898547842e-1 4.550657596343e-1 7.607302071626e-1 4.633156620267e-1 5.047738536810e-1 1.809937418401e-1 4.842227389559e-1 4.762135130968e-2 3.308672930621e-2 5.108369778692e-3 2.878737509278e-2 4.686417969587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985560881977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958826570624e-1 5.845431930645e-1 3.883604804009e-1 5.979366234915e-1 3.948210695352e-1 5.015890203801e-1 2.873919758906e-1 5.540977095115e-1 5.710646996281e-2 5.758075829861e-2 5.666922409489e-2 5.999735011196e-2 4.958435017223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978774051156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899136321884e-1 5.877240386757e-1 3.989767513728e-1 5.669136223699e-1 3.876444205166e-1 5.072299785736e-1 2.941106184051e-1 5.635029579071e-1 5.204526421354e-2 4.870412410394e-2 6.844616562827e-2 6.475641083872e-2 4.880606636273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012059679517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878146949045e-1 5.123947298527e-1 4.568032812566e-1 7.530911427451e-1 4.579707727377e-1 5.035416635043e-1 1.911912216619e-1 4.871649668327e-1 4.817575358870e-2 3.126894275308e-2 6.768578774074e-3 2.927419648111e-2 4.659973442429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997420915293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781546166543e-1 5.187862355367e-1 4.496032014658e-1 7.618951007258e-1 4.437241415571e-1 5.045379857352e-1 1.733455114602e-1 5.036672742747e-1 4.802885273215e-2 3.226245227365e-2 1.867954573712e-3 3.470397828096e-2 4.684361002294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999526799200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822041192619e-1 5.165550229874e-1 4.442537567320e-1 7.576980457239e-1 4.521018528319e-1 4.998865423328e-1 1.768296034555e-1 5.048312276550e-1 4.563664286594e-2 3.334134353620e-2 2.709542799895e-3 3.471963575600e-2 4.875946326196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994724741372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776356878344e-1 5.193768993208e-1 4.368498111957e-1 7.506838610472e-1 4.508334078649e-1 5.062741762944e-1 1.789481809211e-1 5.068594530309e-1 4.563240386428e-2 3.369011161360e-2 2.602437621688e-3 3.558522089615e-2 4.975308986677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014617725481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948578895686e-1 5.089185582936e-1 4.448524289980e-1 7.615280423397e-1 4.750717916889e-1 5.093267853356e-1 1.826584335341e-1 4.770181838124e-1 4.731532656221e-2 3.243103554840e-2 6.299536352067e-3 2.733226098441e-2 4.700745246310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013540960679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965638717722e-1 5.085190871503e-1 4.485372087444e-1 7.469507901248e-1 4.672942328959e-1 5.043914945298e-1 1.886442135671e-1 4.895172063921e-1 4.729502482903e-2 3.422650771673e-2 6.024421776182e-3 2.787883932045e-2 4.769806186027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023914667420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961667949190e-1 5.071656358905e-1 4.678465719322e-1 7.704813065998e-1 4.534068485932e-1 4.767281228974e-1 1.792166981895e-1 5.106815716248e-1 4.632659634080e-2 2.631589538407e-2 4.712371600647e-3 3.563063118424e-2 4.923562226401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987030102033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898637018299e-1 5.888102518812e-1 3.857915079013e-1 5.742240521445e-1 4.098657919415e-1 5.468031051976e-1 2.941396771612e-1 5.141658846353e-1 4.884647047793e-2 6.231099726335e-2 6.412577702876e-2 5.459701483009e-2 5.348586974006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975138986081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874988167069e-1 5.905978924093e-1 3.924555086933e-1 5.831962792637e-1 3.792972457255e-1 5.478762302618e-1 2.840258913827e-1 5.301121161012e-1 5.097157640400e-2 5.705879970155e-2 5.921594822474e-2 6.033792280615e-2 5.249475840017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977837079394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932122077826e-1 5.836585122053e-1 3.867048529285e-1 5.849431083450e-1 3.977284053993e-1 5.463500311389e-1 2.920867216828e-1 5.152153789970e-1 4.962419131900e-2 5.903214603930e-2 6.360172737550e-2 5.313355739476e-2 5.254623878569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989756595962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914229919792e-1 5.837921835475e-1 3.985186477013e-1 5.808532225434e-1 3.932153681104e-1 5.363215871964e-1 3.034644963394e-1 5.151346598355e-1 5.126945891637e-2 6.261553272625e-2 6.202442381442e-2 5.732137846786e-2 5.380264478393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035397271709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123576325272e-1 5.008861720014e-1 4.695326260734e-1 7.734893071327e-1 4.680842796528e-1 4.745852608278e-1 1.761619653916e-1 4.996220216055e-1 4.689093576048e-2 2.660404406469e-2 7.745926559654e-3 3.084675507444e-2 4.859034503737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998987179807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736820386937e-1 5.193273285647e-1 4.441075467890e-1 7.516774619424e-1 4.465052413832e-1 5.005234569335e-1 1.846961736420e-1 5.088459835136e-1 4.677374759610e-2 3.474722592719e-2 2.196460554134e-3 3.757747544666e-2 4.832703882111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995604565559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763140541009e-1 5.188539570760e-1 4.498840497359e-1 7.517328125731e-1 4.342654570135e-1 5.023377730975e-1 1.811710690150e-1 5.139598874430e-1 4.742374987299e-2 3.371707593677e-2 2.759241380983e-3 3.583077140108e-2 4.735466691204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012927468498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888068980332e-1 5.125068722677e-1 4.420522742928e-1 7.510490808266e-1 4.693327914307e-1 5.158697020911e-1 1.882287251758e-1 4.804952759379e-1 4.963122101207e-2 3.509214822308e-2 5.788251350445e-3 2.813833601004e-2 4.593589184698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010234593913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915451266384e-1 5.111498237859e-1 4.448274159356e-1 7.573727948452e-1 4.647686985944e-1 5.143333588608e-1 1.832324517170e-1 4.801540011129e-1 4.980732307547e-2 3.395022764650e-2 5.395067171530e-3 2.815769138606e-2 4.554061314303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972913457107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906862690745e-1 5.880196761895e-1 3.866511824011e-1 5.739797575364e-1 3.876581022943e-1 5.509860565049e-1 2.901099325353e-1 5.276323530986e-1 5.011311813966e-2 5.862042968923e-2 6.585489547237e-2 5.161690064141e-2 5.098478352928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997869247815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787596438885e-1 5.170833668506e-1 4.551933151492e-1 7.521264047247e-1 4.447135977760e-1 5.020464079239e-1 1.846251174895e-1 4.973951352311e-1 4.878861112414e-2 3.612311152895e-2 3.389973314648e-3 3.239366455962e-2 4.523089825372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997311239063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787170933597e-1 5.174492227770e-1 4.437089371248e-1 7.628528237607e-1 4.479555769103e-1 5.015749544336e-1 1.759339328725e-1 5.051379498029e-1 4.684465301536e-2 3.305011662424e-2 2.547031302682e-3 3.413646861251e-2 4.740247846631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999124400466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770091263384e-1 5.188959843098e-1 4.406927812961e-1 7.564727486035e-1 4.512983919165e-1 5.073438501160e-1 1.774694324683e-1 5.042709766450e-1 4.677283383908e-2 3.504743537471e-2 2.141639657140e-3 3.371316829356e-2 4.799603160841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996331376292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800893435640e-1 5.175636276006e-1 4.513726663374e-1 7.599928564111e-1 4.390361527681e-1 5.021459956620e-1 1.744523522694e-1 5.071067739965e-1 4.781568620382e-2 3.523620613620e-2 2.080802204468e-3 3.286269448739e-2 4.657621865137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001414172793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828802008253e-1 5.151438530756e-1 4.489862593993e-1 7.684536100340e-1 4.471448006605e-1 4.968399720405e-1 1.714789362382e-1 5.055003763618e-1 4.626457899771e-2 3.535801724085e-2 2.050587899742e-3 3.349111447834e-2 4.782186554084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997824777422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844174260980e-1 5.150243581019e-1 4.479677511154e-1 7.660128108181e-1 4.496388386989e-1 5.081335502999e-1 1.669977605311e-1 4.956426885587e-1 4.855406064877e-2 3.577796412738e-2 1.939380101418e-3 3.241573760151e-2 4.530245072150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000186328891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846302796211e-1 5.148365236367e-1 4.464943590173e-1 7.689633696522e-1 4.507826219081e-1 5.080237936315e-1 1.675790643383e-1 4.951638221239e-1 4.868532649469e-2 3.583715160983e-2 1.690089923730e-3 3.203226124432e-2 4.546766568914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993032857616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766182721196e-1 5.182015538164e-1 4.506856086701e-1 7.492037049948e-1 4.434518123449e-1 5.051889281761e-1 1.860793301410e-1 4.980487611076e-1 4.902789859698e-2 3.573863174381e-2 2.979638496255e-3 3.198488079608e-2 4.582383661211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013214802267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909322261062e-1 5.108725571904e-1 4.751288453278e-1 7.499803140999e-1 4.410777824885e-1 4.689185731543e-1 1.916540858223e-1 5.226913546199e-1 4.583394513740e-2 2.527027766859e-2 6.619827281471e-3 3.563178135182e-2 4.860323201873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999372272677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763684929250e-1 5.188143883602e-1 4.447488671124e-1 7.605338803949e-1 4.449619257561e-1 5.037797126294e-1 1.761246332877e-1 5.076004357929e-1 4.733598306945e-2 3.335175414490e-2 1.954902053529e-3 3.616050794403e-2 4.763678920618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993747054556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793467632571e-1 5.188414022406e-1 4.489785634648e-1 7.465635843596e-1 4.468108006117e-1 4.992747968768e-1 1.827912508947e-1 5.071184009700e-1 4.708339850300e-2 3.251052990647e-2 3.890709311339e-3 3.326350619490e-2 4.727334796485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016669718786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986204076787e-1 5.051553029039e-1 4.917722232121e-1 7.451453838388e-1 4.475303670750e-1 4.543943026720e-1 1.976454303069e-1 5.151314775660e-1 4.533699941379e-2 2.506557417113e-2 8.581337238085e-3 3.479626861291e-2 4.749464409619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995084328725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755997448799e-1 5.195422027842e-1 4.461173547448e-1 7.463010903463e-1 4.395001293077e-1 5.089078850869e-1 1.864779387134e-1 5.052819251789e-1 4.884236888383e-2 3.652891156799e-2 2.949647843472e-3 3.294169119841e-2 4.609343818960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991845572466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758045176900e-1 5.212728357969e-1 4.418125606505e-1 7.498173784768e-1 4.443918941056e-1 5.049404493752e-1 1.786398498202e-1 5.107546845371e-1 4.764430416529e-2 3.252388711459e-2 2.600987461986e-3 3.380104956707e-2 4.784117370501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998211802033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751028248847e-1 5.200392861475e-1 4.503977629849e-1 7.494515499839e-1 4.391199896695e-1 5.004474923140e-1 1.805481082982e-1 5.142560060202e-1 4.705349524433e-2 3.217256452770e-2 2.789709159820e-3 3.894753818966e-2 4.788547460889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025979790208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036690671947e-1 5.011023676485e-1 4.770674644666e-1 7.765911138392e-1 4.513943811079e-1 4.666758089548e-1 1.778444136271e-1 5.093670571131e-1 4.590381934646e-2 2.667976533988e-2 6.292002709944e-3 3.541338384421e-2 4.797914501603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998210268633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773279666350e-1 5.188759151133e-1 4.441949844273e-1 7.580364020037e-1 4.438085138969e-1 5.063069638693e-1 1.782551126646e-1 5.074188439269e-1 4.725237170123e-2 3.448131153299e-2 1.985261134287e-3 3.267434488619e-2 4.759227684112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994800597487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810528764916e-1 5.169408774045e-1 4.440438277591e-1 7.605221807050e-1 4.441627331423e-1 5.056725879679e-1 1.748992508846e-1 5.049502386311e-1 4.778138381398e-2 3.345323783524e-2 2.323370174004e-3 3.223968420643e-2 4.675834847087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003104706635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816393122376e-1 5.160367800649e-1 4.527178249206e-1 7.524266421090e-1 4.438691570577e-1 5.022957927965e-1 1.783519577764e-1 5.069524572636e-1 4.814668126389e-2 3.329221001641e-2 3.015629068485e-3 3.762330891667e-2 4.673695314314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022320631816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029299782770e-1 5.036518667122e-1 4.812397272418e-1 7.588522011160e-1 4.529321448771e-1 4.638722929953e-1 1.867923484392e-1 5.111229375701e-1 4.532133151101e-2 2.541845119629e-2 7.131323852802e-3 3.508556949287e-2 4.797045853449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997049901317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792107103143e-1 5.176151577023e-1 4.477986971089e-1 7.542878368288e-1 4.451304208955e-1 5.064641956719e-1 1.788265232426e-1 5.025732851463e-1 4.839726925501e-2 3.514564051372e-2 2.848489601699e-3 3.243803685875e-2 4.631363817673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993459354297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798470218096e-1 5.182736672705e-1 4.440615848414e-1 7.588872443355e-1 4.452394422092e-1 5.044210938766e-1 1.724307760458e-1 5.079256759169e-1 4.700095750699e-2 3.298724416919e-2 1.964786336786e-3 3.265314387784e-2 4.776671610106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993577233127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767266076003e-1 5.195858490793e-1 4.469994243970e-1 7.515393923601e-1 4.431672270819e-1 5.013578794238e-1 1.807074749243e-1 5.087291090129e-1 4.750670569796e-2 3.283783421277e-2 3.389812708899e-3 3.396767933668e-2 4.706223729149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995217037388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762251471043e-1 5.184302541589e-1 4.552601863808e-1 7.481051322162e-1 4.454413695398e-1 4.976710819824e-1 1.878456683993e-1 4.991755978733e-1 4.839929308637e-2 3.572342282243e-2 4.398184817456e-3 3.304873814083e-2 4.549296086582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011003517249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903760093483e-1 5.107077376283e-1 4.704053700489e-1 7.610796994673e-1 4.425370441434e-1 4.701793380491e-1 1.847318420618e-1 5.196767656701e-1 4.589012647700e-2 2.601303713655e-2 6.067870400679e-3 3.478636098505e-2 4.855231583275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996657572084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774619250747e-1 5.188380625659e-1 4.438642444053e-1 7.526923062646e-1 4.487488295263e-1 5.084314601991e-1 1.782653709526e-1 5.027721077985e-1 4.796330211343e-2 3.441090968315e-2 2.649088262172e-3 3.409331660529e-2 4.646664863241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997600788399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790145756988e-1 5.181084299119e-1 4.444306448837e-1 7.654591215686e-1 4.482586841279e-1 5.075412241986e-1 1.714043540809e-1 5.007121760080e-1 4.841529939861e-2 3.394763989262e-2 1.859884289583e-3 3.199616619005e-2 4.645258814961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001061813443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770152671918e-1 5.190577788646e-1 4.525260102205e-1 7.579731286642e-1 4.454430466400e-1 4.938623400513e-1 1.810357777706e-1 5.068157913781e-1 4.613362408854e-2 3.549896551646e-2 3.105575506026e-3 3.443966558659e-2 4.815484196390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002237121642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823874458597e-1 5.156479700646e-1 4.465863099161e-1 7.604994744247e-1 4.510281202507e-1 4.982901013057e-1 1.758086352667e-1 5.051203473765e-1 4.645141049636e-2 3.369953521887e-2 2.606498112824e-3 3.619988058882e-2 4.791139276078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994410922144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752921729987e-1 5.200404455220e-1 4.427415123501e-1 7.495319302219e-1 4.385571361494e-1 5.099664267393e-1 1.814857764492e-1 5.086612021676e-1 4.850792226624e-2 3.436080380696e-2 2.390803093647e-3 3.611801039271e-2 4.675677998629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016531827665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946147040198e-1 5.095131567949e-1 4.407940843841e-1 7.578664761197e-1 4.782915190008e-1 5.112628450764e-1 1.862135020204e-1 4.762329118310e-1 4.786987988968e-2 3.416486047636e-2 6.010916654387e-3 2.668022476778e-2 4.701674662998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983814071700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892290296585e-1 5.875454288760e-1 3.824660420692e-1 5.771627026782e-1 3.995513818696e-1 5.509437593510e-1 2.971654039973e-1 5.170795866808e-1 5.023251115402e-2 6.200515196874e-2 6.420807250488e-2 5.305699828155e-2 5.316800261058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017144808346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885791062321e-1 5.121327387408e-1 4.730809027108e-1 7.599591119417e-1 4.451465799982e-1 4.725604850720e-1 1.848015291022e-1 5.160127469036e-1 4.601469357769e-2 2.548286284827e-2 5.901446528195e-3 3.882883906869e-2 4.864376562159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015042240788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903170310137e-1 5.125843991003e-1 4.739095718469e-1 7.596225026872e-1 4.340342214279e-1 4.733444414138e-1 1.785492359675e-1 5.270659081252e-1 4.643759828867e-2 2.600067822675e-2 4.674912142163e-3 3.925426073306e-2 4.924747981448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979170634634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895472146455e-1 5.869172090898e-1 3.876978179378e-1 5.855971484892e-1 3.833955598691e-1 5.479927872778e-1 2.929738297252e-1 5.240315771200e-1 5.147311512704e-2 5.894900889025e-2 6.125611331238e-2 5.573573384492e-2 5.360351930513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014504431648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945262548811e-1 5.082221608365e-1 4.393997921610e-1 7.587892138989e-1 4.692152284974e-1 5.129000970055e-1 1.869770570782e-1 4.833311552682e-1 4.753438282497e-2 3.363972377939e-2 5.529519567001e-3 2.735471037120e-2 4.708513547889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011526100521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908780980711e-1 5.096084198470e-1 4.577463101814e-1 7.608732859422e-1 4.443785214984e-1 5.044411669086e-1 1.845832816942e-1 4.966663722678e-1 4.902751071918e-2 3.183289793043e-2 5.837217873357e-3 2.941251979155e-2 4.624049779551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995957330626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753396647950e-1 5.204724526371e-1 4.369409332964e-1 7.532086139755e-1 4.519206263878e-1 5.080787209648e-1 1.768489825305e-1 5.077665886657e-1 4.632503328571e-2 3.389422271565e-2 2.267804402478e-3 3.399406964355e-2 4.889961732627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994831142203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766650216998e-1 5.189456038653e-1 4.368531799634e-1 7.574394325744e-1 4.533479396092e-1 5.078458927121e-1 1.757891676198e-1 5.039599249338e-1 4.602590161828e-2 3.393089043518e-2 2.554948409190e-3 3.297503829797e-2 4.849820046435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017236876846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979124810205e-1 5.085126463304e-1 4.647483281353e-1 7.561892807891e-1 4.488595375125e-1 5.085516300100e-1 1.804486457809e-1 4.886164566439e-1 5.013798034433e-2 3.440505502584e-2 4.655018349205e-3 2.838570404324e-2 4.581411286079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034952320291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.083014318890e-1 5.059471293045e-1 4.658766448286e-1 7.586260971285e-1 4.927936619322e-1 5.025568753373e-1 1.818120291063e-1 4.574723791858e-1 4.931483629739e-2 3.024755840777e-2 1.127163964798e-2 2.477983283985e-2 4.595220438606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977257669414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886092118903e-1 5.903907077233e-1 3.890089949726e-1 5.708005267928e-1 3.954745596471e-1 5.203394377926e-1 2.848997376542e-1 5.584196585861e-1 5.304773955535e-2 5.092764896098e-2 6.375492719129e-2 6.250417917147e-2 4.908033947559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995375919611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965755843313e-1 5.852505903791e-1 3.947918754775e-1 5.865702446061e-1 3.990066490409e-1 5.089101222598e-1 2.932188041153e-1 5.468301466795e-1 5.697364705342e-2 5.858944735610e-2 5.857467312783e-2 6.170853319103e-2 4.837560199301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023871701742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008207816875e-1 5.071936718986e-1 4.639546601550e-1 7.522685009425e-1 4.584331591631e-1 5.036580116486e-1 1.842671933446e-1 4.881089985383e-1 4.964223385685e-2 3.368364448949e-2 5.013019707904e-3 2.986711259409e-2 4.696071371522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991525651796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983070619312e-1 5.816460498761e-1 3.972005930280e-1 5.985733239029e-1 3.804849176841e-1 5.378629853872e-1 2.939818732895e-1 5.231585091111e-1 5.225379795096e-2 5.734184343422e-2 5.684315872528e-2 5.905308211995e-2 5.481845535528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976420443762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864715413420e-1 5.899321332446e-1 3.862545411713e-1 5.510757098054e-1 4.114770097064e-1 5.458916587038e-1 3.051665880609e-1 5.156275849729e-1 4.711129484355e-2 6.311028708837e-2 6.888492060536e-2 5.216196038734e-2 5.325521382994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022200947529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003692828502e-1 5.045859089213e-1 4.709831907944e-1 7.604675940375e-1 4.535476279518e-1 4.729971732590e-1 1.859798667035e-1 5.101410743574e-1 4.597991242945e-2 2.612160230085e-2 6.330161190147e-3 3.571420950414e-2 4.898334322923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993485419291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778104898778e-1 5.180244901214e-1 4.560928324026e-1 7.517118436214e-1 4.414551155500e-1 4.943444740565e-1 1.822533061450e-1 5.066448250921e-1 4.764595046783e-2 3.080264738144e-2 3.841537776705e-3 3.634511506853e-2 4.651279172961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977519481916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867295263346e-1 5.909990897742e-1 3.815339023014e-1 5.657793020149e-1 4.146575311399e-1 5.498986873446e-1 2.897442111863e-1 5.192694065559e-1 4.724178152571e-2 6.141538150773e-2 6.565996805025e-2 5.054397322622e-2 5.404672095377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996283861787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011265379984e-1 5.805583417555e-1 4.017632062766e-1 5.911659266763e-1 3.931453223552e-1 5.331100383632e-1 2.962627228997e-1 5.174382165168e-1 5.128457416085e-2 5.784553414355e-2 5.982471054628e-2 5.860021554424e-2 5.415851455038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019371319907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011775196349e-1 5.041669957955e-1 4.969277918459e-1 7.507287683379e-1 4.505829814742e-1 4.479126266497e-1 1.940420493315e-1 5.132516040055e-1 4.505700251556e-2 2.406755551241e-2 8.476825832282e-3 3.562659211436e-2 4.735300685759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995569536013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846662126760e-1 5.163234846099e-1 4.498972109265e-1 7.539332098977e-1 4.509545163480e-1 4.962963987072e-1 1.775718707585e-1 5.028742929385e-1 4.691174084753e-2 3.195405643512e-2 3.470051006647e-3 3.359136080786e-2 4.712513005346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975980786901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833126914476e-1 5.922521607051e-1 3.928796840365e-1 5.658014923444e-1 3.924410659209e-1 5.447847039485e-1 2.964716078238e-1 5.277933170308e-1 4.841770392971e-2 5.921318126044e-2 6.618444596475e-2 5.358656408281e-2 5.284216840581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028834357253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025015233198e-1 5.085218715087e-1 4.413382239563e-1 7.645806138193e-1 5.077187831965e-1 5.138398491825e-1 1.784570421996e-1 4.518546838516e-1 4.842689233363e-2 3.132624696171e-2 1.053571505843e-2 2.359778281147e-2 4.613512905358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993893076320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787311038324e-1 5.173708910074e-1 4.543869503571e-1 7.440699342531e-1 4.400582957069e-1 5.051387444501e-1 1.887082325257e-1 4.990436678966e-1 4.957262736759e-2 3.548400126176e-2 3.571541301440e-3 3.253353407593e-2 4.522355228369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989845814957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774803472870e-1 5.192584400449e-1 4.462276761128e-1 7.513067638176e-1 4.442592176462e-1 5.046476211863e-1 1.781591919562e-1 5.047658139878e-1 4.769390624102e-2 3.324394175502e-2 3.160149951324e-3 3.308947022030e-2 4.655327474991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035584378372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147236149769e-1 4.989355577336e-1 4.647640884862e-1 7.569211398579e-1 4.825479366914e-1 4.978110529452e-1 1.935262348054e-1 4.661357788977e-1 4.854567665626e-2 2.820839527615e-2 1.135783559991e-2 2.686772323021e-2 4.523934321494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984121592009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823928028627e-1 5.889755482642e-1 3.926738906940e-1 5.787728950528e-1 3.916376186768e-1 5.384649347473e-1 3.047465135602e-1 5.178329372860e-1 5.042073478144e-2 6.183898113150e-2 6.093143697936e-2 5.939615547194e-2 5.603714250030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021118535284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039419295195e-1 5.039891474721e-1 4.754544164663e-1 7.537296405793e-1 4.563295839051e-1 4.677319438073e-1 1.891554447554e-1 5.084609378973e-1 4.559655281995e-2 2.582965003555e-2 6.758938352069e-3 3.555377735717e-2 4.858657231725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018362421338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978456234693e-1 5.060360430464e-1 4.679883576800e-1 7.536334784394e-1 4.516828642677e-1 4.906548444987e-1 1.947621794658e-1 4.934656739108e-1 4.798397951534e-2 3.025575243266e-2 7.121583909952e-3 3.118257667723e-2 4.574946402477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011554443693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916598963676e-1 5.093390160895e-1 4.583717559058e-1 7.543791049404e-1 4.454189042074e-1 4.965203657935e-1 1.943758903877e-1 4.979058480246e-1 4.803132885189e-2 3.099681522192e-2 6.946604634286e-3 3.125625871640e-2 4.635265455226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992224640447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947558195465e-1 5.815532806134e-1 3.909849225042e-1 5.919699851357e-1 3.977818865729e-1 4.837153132330e-1 2.970460498310e-1 5.661602161275e-1 5.471989836220e-2 5.254888151964e-2 6.344442280578e-2 6.540171795151e-2 5.214224624320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994993856433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052027466815e-1 5.775019143554e-1 4.019271966362e-1 5.910346715837e-1 4.050675755147e-1 4.754787515236e-1 2.983231327191e-1 5.556295441789e-1 5.441964863743e-2 5.107624014543e-2 6.428932363821e-2 6.460285171245e-2 5.044025910614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008201343031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907888417069e-1 5.109520304453e-1 4.566266174947e-1 7.522873019052e-1 4.433856330272e-1 4.997880956803e-1 1.933060149571e-1 4.964981366377e-1 4.883684024829e-2 3.241596915704e-2 6.304432530662e-3 3.088435820964e-2 4.612707103113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016648709075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895668676439e-1 5.116624580565e-1 4.645605240093e-1 7.615813797513e-1 4.425315743430e-1 4.812499925109e-1 1.822362672557e-1 5.208316422198e-1 4.647670387560e-2 2.623246130969e-2 4.662014836043e-3 3.600589480364e-2 4.905092845959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998740751714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754590178087e-1 5.203634485612e-1 4.323061680890e-1 7.561342193685e-1 4.473257600920e-1 5.120563089183e-1 1.792222752036e-1 5.079945810785e-1 4.723365312257e-2 3.429722934928e-2 2.373665698768e-3 3.541515400563e-2 4.855927041790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995100803375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756189412242e-1 5.205329219568e-1 4.447279773823e-1 7.507164246420e-1 4.432204507946e-1 5.017194660000e-1 1.816600489534e-1 5.093469233814e-1 4.680271722323e-2 3.394372074699e-2 3.365377999397e-3 3.494885326740e-2 4.849697980322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016390937519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931341437983e-1 5.098566739856e-1 4.649725498125e-1 7.601274014274e-1 4.430802372249e-1 4.816816292797e-1 1.817831608530e-1 5.197013676070e-1 4.626798738904e-2 2.635303267422e-2 4.812844320306e-3 3.572042354870e-2 4.889948559818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995027909257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733691497332e-1 5.215904606428e-1 4.458366359853e-1 7.521535327628e-1 4.411779936083e-1 5.098269498034e-1 1.781417803871e-1 5.076860955319e-1 4.841133270068e-2 3.425611797635e-2 2.242087685854e-3 3.346523473023e-2 4.687053770934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993055888429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746454061615e-1 5.204324514349e-1 4.465207720774e-1 7.515671458441e-1 4.344037423387e-1 5.036946332090e-1 1.791836190335e-1 5.172786738499e-1 4.765930578050e-2 3.315278931342e-2 2.388511865694e-3 3.449059155591e-2 4.763824596481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996687020275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773856187692e-1 5.182673507665e-1 4.460183428226e-1 7.617062498053e-1 4.417580596454e-1 5.039974860070e-1 1.742713509279e-1 5.086571205636e-1 4.714767516078e-2 3.313991804718e-2 1.829357445829e-3 3.499484707102e-2 4.751364324320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998290712961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807756199346e-1 5.172239770837e-1 4.450657624316e-1 7.630764646262e-1 4.442978864244e-1 5.060561420908e-1 1.714676952369e-1 5.071031834462e-1 4.698845745137e-2 3.279629927111e-2 1.715843494308e-3 3.415239338299e-2 4.757098808706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020273547964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964323727252e-1 5.078116681323e-1 4.667401971386e-1 7.632528614372e-1 4.501327333872e-1 5.025839446038e-1 1.791696223695e-1 4.895998668634e-1 5.014583353537e-2 3.486411258913e-2 4.904402123070e-3 2.873175840538e-2 4.590417465390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993578317084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739945993336e-1 5.200408986967e-1 4.372038718649e-1 7.526586652460e-1 4.507848819047e-1 5.112265308809e-1 1.820019558718e-1 5.004269203499e-1 4.728963378659e-2 3.543860612739e-2 2.949657272413e-3 3.207186355582e-2 4.749023219380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016487136849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973107332244e-1 5.068228808985e-1 4.544464285477e-1 7.469521141389e-1 4.791146065941e-1 5.067163154384e-1 1.936508182042e-1 4.700163564671e-1 4.749072485394e-2 3.224200910659e-2 7.588189224838e-3 2.819729703193e-2 4.593866311839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998888918404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043269745759e-1 5.783210937701e-1 3.986692342600e-1 6.036348016423e-1 3.930594406116e-1 5.057063028794e-1 2.920390529431e-1 5.419796512415e-1 5.835564369721e-2 6.130827233143e-2 5.620469328404e-2 5.597160545116e-2 4.931215171653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019496254441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900058244942e-1 5.138187388526e-1 4.718033140454e-1 7.525175346803e-1 4.696507390907e-1 4.935958984911e-1 1.875415923592e-1 4.782335317179e-1 4.811788299959e-2 3.336304301072e-2 7.382352138468e-3 2.688866852554e-2 4.657713403523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980727167352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917233587023e-1 5.881837358279e-1 4.181260909364e-1 5.571243578775e-1 3.884158243257e-1 5.041097441917e-1 2.967141693940e-1 5.563446874541e-1 5.169709327727e-2 4.736652757414e-2 6.941929539529e-2 6.507883780200e-2 4.642344459397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996788378293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996099975481e-1 5.800064079295e-1 3.915876385732e-1 6.042134196880e-1 3.921225837734e-1 5.126227510990e-1 2.924924001438e-1 5.426150686942e-1 5.947759525292e-2 6.330229939295e-2 5.417005844832e-2 5.491187304602e-2 4.965628470358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017055044770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975955413835e-1 5.060831519997e-1 4.548008398087e-1 7.503503807522e-1 4.827958477897e-1 5.066441834871e-1 1.924607372125e-1 4.653699661006e-1 4.747528552616e-2 3.303247127608e-2 7.704909667494e-3 2.730123903189e-2 4.544049073477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994039778785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822746835786e-1 5.168455625379e-1 4.509956838999e-1 7.603581713794e-1 4.423406525929e-1 5.000429677216e-1 1.726860037866e-1 5.076455345149e-1 4.726046308026e-2 3.160120004361e-2 2.281694052777e-3 3.245649006286e-2 4.725067153386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991742670557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757803487400e-1 5.197152909720e-1 4.378292199184e-1 7.492908244722e-1 4.488346089386e-1 5.080416868491e-1 1.830240259873e-1 5.049310211436e-1 4.615819540534e-2 3.300398661637e-2 2.969290386343e-3 3.340348520610e-2 4.876068592153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995517892173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794774886345e-1 5.188505114349e-1 4.411035178927e-1 7.496176623356e-1 4.545389262025e-1 5.050797270278e-1 1.805475001062e-1 5.020215425093e-1 4.575161902108e-2 3.319699739826e-2 3.655383164178e-3 3.309672177770e-2 4.858029466877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994464343304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791729778906e-1 5.179920568237e-1 4.500081547834e-1 7.563812185304e-1 4.383525389064e-1 5.058317407361e-1 1.759033258592e-1 5.063863832641e-1 4.807950487812e-2 3.325250591847e-2 2.695572330825e-3 3.357998402631e-2 4.682837935676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994968443158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830044855743e-1 5.163036538416e-1 4.484489696270e-1 7.620958488624e-1 4.479561050765e-1 4.987919199010e-1 1.716300273912e-1 5.054132219148e-1 4.651713696453e-2 3.242249500040e-2 2.130696862872e-3 3.245830769030e-2 4.779557445138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995438787156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815935117354e-1 5.172416778322e-1 4.461324359595e-1 7.594937494864e-1 4.475409825904e-1 5.059943517451e-1 1.727830145469e-1 5.037678412197e-1 4.730094831599e-2 3.212223136570e-2 1.878199898916e-3 3.234886526499e-2 4.724097719443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994971874488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797041345840e-1 5.173421900102e-1 4.496937971260e-1 7.541230832471e-1 4.463201295466e-1 5.021561422610e-1 1.800704837484e-1 5.021683213196e-1 4.770885101810e-2 3.228329305230e-2 3.176029995226e-3 3.365987453449e-2 4.656554404493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018673229055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002612917280e-1 5.059041801639e-1 4.795023422791e-1 7.519094539082e-1 4.487041355049e-1 4.659343513973e-1 1.885028350812e-1 5.155208139894e-1 4.550688576333e-2 2.510083374123e-2 6.521212102433e-3 3.667383004807e-2 4.863106334792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996842151139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761331207224e-1 5.198401794913e-1 4.431602063060e-1 7.539632525913e-1 4.473959673728e-1 5.075174496139e-1 1.793623718665e-1 5.044019350515e-1 4.816155376753e-2 3.364578929566e-2 2.606908543977e-3 3.381838813101e-2 4.683502838471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994769682128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802823742530e-1 5.174570986586e-1 4.505936898290e-1 7.557175411922e-1 4.415924606582e-1 5.017620036889e-1 1.779341601032e-1 5.053240355589e-1 4.788713799354e-2 3.341994715331e-2 2.921340010943e-3 3.321135908868e-2 4.666653393915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019683625846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996901402501e-1 5.066050917361e-1 4.534686527572e-1 7.558669130152e-1 4.775877169486e-1 4.997141715630e-1 1.864801774290e-1 4.783700277715e-1 4.714358841563e-2 3.263461629076e-2 6.250598151107e-3 2.888725149907e-2 4.698468001838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992746156122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942173311860e-1 5.853774562632e-1 3.900030115599e-1 5.910453501767e-1 4.042803923970e-1 5.384038896894e-1 2.917412035496e-1 5.140700324838e-1 4.986250691872e-2 6.268200215763e-2 5.708379267031e-2 5.782487643669e-2 5.615431063338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997461386594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737742005648e-1 5.210688563683e-1 4.521089781219e-1 7.587816880782e-1 4.429355063587e-1 4.965253735478e-1 1.796715220787e-1 5.060513322083e-1 4.755500836734e-2 3.405180772850e-2 2.325475080497e-3 3.526999429549e-2 4.734164379588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008484924678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864356616645e-1 5.146763292842e-1 4.744004765638e-1 7.532761595222e-1 4.428821164490e-1 4.678350237368e-1 1.859745302821e-1 5.211500992302e-1 4.571967730494e-2 2.501326251940e-2 6.470899586979e-3 3.570545411760e-2 4.894523441610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972149661633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940186327093e-1 5.883015161740e-1 4.000336434904e-1 5.691343543810e-1 3.862917544993e-1 5.441448314998e-1 2.843642423652e-1 5.288128942210e-1 4.975012939366e-2 5.571135101806e-2 6.502647514294e-2 5.599948589641e-2 5.056035084149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037658999674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154405144834e-1 4.977459872639e-1 4.745958290430e-1 7.721570232132e-1 4.712244920038e-1 4.696284768279e-1 1.813048165529e-1 4.952042792172e-1 4.644084130904e-2 2.662939024441e-2 9.374447149940e-3 2.958573755118e-2 4.832716481374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022671639158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928204106587e-1 5.104344245474e-1 4.490924153088e-1 7.681962704879e-1 4.710599631174e-1 5.008032211030e-1 1.768957254797e-1 4.872656666322e-1 4.719973343765e-2 3.681913808152e-2 5.181130940036e-3 2.885656586781e-2 4.804697349624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005723132118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815908161324e-1 5.146496045753e-1 4.446357451951e-1 7.716761316999e-1 4.529885265387e-1 5.007625294792e-1 1.740496789724e-1 4.993812418012e-1 4.646618872335e-2 3.433308797371e-2 1.845298803814e-3 3.569469584054e-2 4.764958638206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999669367327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779219965619e-1 5.173999096822e-1 4.469501677052e-1 7.517476542720e-1 4.508676841034e-1 4.988924142967e-1 1.838034273068e-1 5.037330689027e-1 4.682924053014e-2 3.494692867911e-2 2.940404192144e-3 3.603833676189e-2 4.759813433299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993689557925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766314111622e-1 5.200056301581e-1 4.453509251729e-1 7.506223288888e-1 4.428527822917e-1 5.105793079555e-1 1.796749973314e-1 5.018627340920e-1 4.915757987692e-2 3.381045067101e-2 2.432553830555e-3 3.453125832444e-2 4.617759816976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985500588299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874392783141e-1 5.877333265503e-1 3.849386159102e-1 5.887627634813e-1 3.884221729521e-1 5.497191269149e-1 2.908215472309e-1 5.236329173820e-1 5.077939190873e-2 6.118434992916e-2 6.063411479199e-2 5.712769034982e-2 5.430529258397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980516443712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925320278482e-1 5.863098203333e-1 3.892200077689e-1 5.799769644020e-1 3.946313855776e-1 5.468693357377e-1 2.897137775813e-1 5.215166472080e-1 5.003591521876e-2 5.948229956528e-2 6.300737757525e-2 5.483998240576e-2 5.238090249023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012938537588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924533518480e-1 5.111958540811e-1 4.670612196316e-1 7.624456473985e-1 4.430253869627e-1 4.743117451714e-1 1.799347432691e-1 5.211495058837e-1 4.642670032552e-2 2.590047552599e-2 4.999550647602e-3 3.508940216811e-2 4.894495467453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996808677903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772074821927e-1 5.187563746127e-1 4.462351073428e-1 7.539911605010e-1 4.450236982782e-1 5.069074618946e-1 1.786116581826e-1 5.056378340047e-1 4.799459027820e-2 3.341244460507e-2 2.369591389365e-3 3.392677030661e-2 4.673450431415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997806110399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785833015260e-1 5.185420145315e-1 4.423214712965e-1 7.585005901657e-1 4.441829614677e-1 5.075639799610e-1 1.756528107287e-1 5.086322092398e-1 4.713719065017e-2 3.310993849426e-2 1.863174727827e-3 3.361123891552e-2 4.810522869406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013010713688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910182993081e-1 5.106655200948e-1 4.400665738727e-1 7.568604491299e-1 4.707787893814e-1 5.142029378305e-1 1.839348604644e-1 4.841993053979e-1 4.788524916529e-2 3.353188347204e-2 5.160642220097e-3 2.759732965881e-2 4.710887369191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994878857112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772153321715e-1 5.195608876659e-1 4.477182968145e-1 7.540943741557e-1 4.409816147117e-1 5.092271752265e-1 1.764121421886e-1 5.049687522034e-1 4.853125565665e-2 3.381643042987e-2 2.435982180071e-3 3.338343449968e-2 4.653317920774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993749609562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797508050188e-1 5.184362226712e-1 4.394200382704e-1 7.515183840474e-1 4.500837123299e-1 5.057096420292e-1 1.789919283193e-1 5.058511176274e-1 4.580059055889e-2 3.324004450890e-2 3.101099142229e-3 3.295032319859e-2 4.889570183985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980121637201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933172521469e-1 5.847045118272e-1 4.224666989365e-1 5.621636843767e-1 3.920375622161e-1 4.957468935779e-1 2.958420803881e-1 5.556725154688e-1 5.176425191261e-2 4.739260403445e-2 6.860398198507e-2 6.340484198261e-2 4.700475834775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016861762796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942503928755e-1 5.101366201938e-1 4.617194564968e-1 7.517669864944e-1 4.655684454389e-1 5.008613908893e-1 1.875237764987e-1 4.834356663513e-1 4.744271920503e-2 3.216296086843e-2 7.005139613667e-3 2.832015186024e-2 4.666805600948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997862354447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760158755032e-1 5.196055393222e-1 4.432722654579e-1 7.594514010207e-1 4.441607249370e-1 5.072125776702e-1 1.752422488333e-1 5.086125260933e-1 4.757267339636e-2 3.468133187114e-2 1.693679903949e-3 3.269908011272e-2 4.764243032476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001975010570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797935991234e-1 5.163408933863e-1 4.480682069046e-1 7.645627015255e-1 4.427116798759e-1 5.054814622174e-1 1.761751179868e-1 5.039985804582e-1 4.822300452923e-2 3.543592516407e-2 2.074840646075e-3 3.281313771372e-2 4.629586103906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996438315222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769038441389e-1 5.186465900679e-1 4.384263638303e-1 7.545848515435e-1 4.498709451088e-1 5.120296899896e-1 1.794335751913e-1 5.004715838577e-1 4.759207482124e-2 3.597880584622e-2 2.718012117694e-3 3.265152708802e-2 4.713045162067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018459118386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962765938195e-1 5.067246559683e-1 4.643830027065e-1 7.670772099692e-1 4.500533976490e-1 5.024022359063e-1 1.799506244082e-1 4.882601722440e-1 4.944905603784e-2 3.339518957667e-2 5.687019769486e-3 2.928211616824e-2 4.551784416311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002669287692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825043324293e-1 5.162133623993e-1 4.513911391823e-1 7.619905821905e-1 4.419288067419e-1 5.071894764537e-1 1.731594479991e-1 5.021940732184e-1 4.930987941645e-2 3.652821574466e-2 1.975460898444e-3 3.286059539867e-2 4.542391561972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998836179032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759425361590e-1 5.194941341267e-1 4.453966373364e-1 7.599648622900e-1 4.486195270268e-1 5.036277369003e-1 1.739249503342e-1 5.065796302604e-1 4.712478633755e-2 3.591542002769e-2 1.797892427613e-3 3.269965563172e-2 4.774841017381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013699275736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927414487174e-1 5.100274711252e-1 4.424131209865e-1 7.505011164805e-1 4.733393084044e-1 5.116986042017e-1 1.875120678879e-1 4.830174683149e-1 4.762303760549e-2 3.374564617656e-2 6.173109365734e-3 2.765719008718e-2 4.724968638229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998944704243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792923093357e-1 5.177572625427e-1 4.406351787440e-1 7.598998686941e-1 4.460333380500e-1 5.075941042028e-1 1.754679624997e-1 5.078821481822e-1 4.680831168453e-2 3.358856336537e-2 1.908868586919e-3 3.378267729253e-2 4.829411106200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996984288338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797567018524e-1 5.174106945993e-1 4.420980766339e-1 7.615591257215e-1 4.459472150315e-1 5.061272902387e-1 1.731627750149e-1 5.076947692279e-1 4.707575383786e-2 3.343759826017e-2 1.736373362861e-3 3.324948942330e-2 4.772842513368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998419731167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795435470707e-1 5.175511371159e-1 4.431277055515e-1 7.582372785218e-1 4.423070303002e-1 5.075441334674e-1 1.770783367674e-1 5.090390479358e-1 4.783381390064e-2 3.269031489427e-2 2.062334993246e-3 3.425070052156e-2 4.715435012626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988724372801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925026777521e-1 5.849576967449e-1 4.030501131938e-1 5.888238342244e-1 3.895523247120e-1 5.354682543686e-1 2.926027573080e-1 5.198770897764e-1 5.066331284514e-2 5.919052575640e-2 5.965975700081e-2 5.881625001094e-2 5.355977910788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976232328379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889672545193e-1 5.869905547834e-1 3.842337456520e-1 5.772219192686e-1 4.000174741149e-1 5.500132304591e-1 2.904071939041e-1 5.202542046550e-1 4.866008577275e-2 6.076887167838e-2 6.375926932467e-2 5.216751854948e-2 5.277100569772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016922891673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932243262929e-1 5.089362572078e-1 4.653300588430e-1 7.639222762980e-1 4.469779315087e-1 4.783693037915e-1 1.808050903682e-1 5.180352996321e-1 4.648348560644e-2 2.649210799869e-2 4.761063028233e-3 3.448901565873e-2 4.909667543872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995026897496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752079962510e-1 5.198423136312e-1 4.496575369434e-1 7.528887867896e-1 4.388665393592e-1 5.021580454172e-1 1.787782225706e-1 5.107506138688e-1 4.774700794694e-2 3.516566768358e-2 2.209563301631e-3 3.465906367995e-2 4.709554005282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022981213363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999277024871e-1 5.062114660134e-1 4.602630987349e-1 7.656091582005e-1 4.551019293069e-1 4.821063497022e-1 1.762229968967e-1 5.133131537315e-1 4.632842546766e-2 2.716940132268e-2 3.369196563995e-3 3.709407229553e-2 5.026426264007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015775777481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972986158023e-1 5.082514402229e-1 4.422387229377e-1 7.614414664371e-1 4.682306422215e-1 5.119912791796e-1 1.782666024779e-1 4.854578960574e-1 4.867384384836e-2 3.364867467923e-2 4.009524954720e-3 2.917309850794e-2 4.709397015399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998238274073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780523113799e-1 5.180495094345e-1 4.505109564522e-1 7.608805491229e-1 4.397874085614e-1 5.052113610675e-1 1.772797854468e-1 5.045011907943e-1 4.847426786363e-2 3.404045782735e-2 2.389802423482e-3 3.296411320439e-2 4.609656049443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998201522633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785467490984e-1 5.179740363980e-1 4.415730907106e-1 7.621795840924e-1 4.477119309277e-1 5.053471381627e-1 1.729763960441e-1 5.080307815463e-1 4.679475732251e-2 3.451380496018e-2 1.805104779835e-3 3.268209610432e-2 4.806605248626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986191326287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852967620818e-1 5.872909973031e-1 4.019486572001e-1 5.828467523657e-1 3.870253877949e-1 5.356689664638e-1 3.001224544983e-1 5.204239167198e-1 5.123529830497e-2 6.039230642179e-2 6.093608078229e-2 5.925113244384e-2 5.375261390644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013551617467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956542276958e-1 5.087727130045e-1 4.499048949298e-1 7.533245000499e-1 4.672057487512e-1 5.040273069922e-1 1.839382540302e-1 4.880224396061e-1 4.754131303540e-2 3.285796037572e-2 5.248854499737e-3 2.952859238293e-2 4.752481211321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992067184305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764335901000e-1 5.199312463087e-1 4.434888226620e-1 7.529897253230e-1 4.429907737161e-1 5.073536754769e-1 1.790153451586e-1 5.065780566612e-1 4.794214632815e-2 3.304688291536e-2 2.649129484774e-3 3.276832613799e-2 4.687946403181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992696216626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764191382080e-1 5.190433775549e-1 4.508280382356e-1 7.525906882581e-1 4.364552448650e-1 5.012885653684e-1 1.808937125372e-1 5.120302645936e-1 4.784096953359e-2 3.225781786939e-2 2.822020072172e-3 3.347441522876e-2 4.675196430098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016222244261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959788343699e-1 5.083862502376e-1 4.439937135660e-1 7.522968880850e-1 4.761403696732e-1 5.097608757395e-1 1.876105084449e-1 4.804098724857e-1 4.744107370504e-2 3.349338659451e-2 6.464976709178e-3 2.721968138017e-2 4.702581327008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977502284364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884874866051e-1 5.865712285800e-1 3.853443953686e-1 5.731180628602e-1 4.048146240911e-1 5.473991640383e-1 2.960371149369e-1 5.163206502142e-1 4.878167772449e-2 6.092880132128e-2 6.507380274507e-2 5.259657607832e-2 5.202869980012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015884825593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934705814936e-1 5.095956188184e-1 4.681436497279e-1 7.585970345940e-1 4.454842352216e-1 4.780295030481e-1 1.812571485146e-1 5.191914977820e-1 4.650662456281e-2 2.621526005983e-2 5.108156863123e-3 3.552299196126e-2 4.876252294601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997073813261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789147280793e-1 5.185151904241e-1 4.431056578589e-1 7.570600020172e-1 4.423953069736e-1 5.077099529767e-1 1.777997981955e-1 5.053719243460e-1 4.828976695608e-2 3.365739827798e-2 2.400144150835e-3 3.485621425387e-2 4.699772875107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994418674338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760094082758e-1 5.196323873578e-1 4.426236723142e-1 7.568733049058e-1 4.431398731288e-1 5.105055994980e-1 1.750558667539e-1 5.084258636791e-1 4.773157798169e-2 3.250796491727e-2 1.883610077273e-3 3.272880876535e-2 4.730073668268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998236672813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790463580898e-1 5.176519945432e-1 4.435513784293e-1 7.566730505749e-1 4.436866738999e-1 5.058785633684e-1 1.790168310665e-1 5.086040862028e-1 4.704292581347e-2 3.314310358177e-2 2.432370872600e-3 3.362752140392e-2 4.788181496672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999656383853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792909025330e-1 5.172323791721e-1 4.524689844642e-1 7.566281163177e-1 4.411744973840e-1 4.988414186417e-1 1.786287676837e-1 5.095261221025e-1 4.743751401842e-2 3.313678526394e-2 2.905555658983e-3 3.511674329226e-2 4.726859732017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018321491642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959808056930e-1 5.078813558040e-1 4.759191943021e-1 7.549840936049e-1 4.468932958323e-1 4.696890381406e-1 1.852764469572e-1 5.195219786433e-1 4.573035693590e-2 2.575984433389e-2 5.995981822789e-3 3.599346146013e-2 4.869563811188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994875851407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778016804294e-1 5.192574433091e-1 4.392579560772e-1 7.498845866966e-1 4.474336495032e-1 5.062329794045e-1 1.799812710733e-1 5.093650701721e-1 4.631503636668e-2 3.313893122827e-2 2.786785854051e-3 3.429606602640e-2 4.912439526634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995218037214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789255411018e-1 5.183854234496e-1 4.469043089094e-1 7.598183965502e-1 4.426118463841e-1 5.065941344573e-1 1.720692752422e-1 5.078649415227e-1 4.779559252796e-2 3.229656721664e-2 1.875414678796e-3 3.303571167857e-2 4.704088349429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998200711729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810726981260e-1 5.163182141660e-1 4.500887041219e-1 7.591005323603e-1 4.455807656184e-1 5.027398853371e-1 1.763112055574e-1 5.033699803959e-1 4.778158108290e-2 3.235253758088e-2 2.603874720888e-3 3.437824116614e-2 4.650249149527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997634123761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810608268127e-1 5.171144754841e-1 4.418129263589e-1 7.613430789228e-1 4.450053818671e-1 5.071776664164e-1 1.735570179465e-1 5.079678679793e-1 4.744660401404e-2 3.254431958929e-2 2.216468881437e-3 3.295164316428e-2 4.743584632434e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991372661247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203004589201e0 4.072539617336e-1 1.164442322464e0 1.139128296505e0 1.872356321141e0 1.479672921367e-1 7.694270883080e-2 -6.789010875659e-2 5.208978126783e-3 1.701514440617e-2 1.271157251955e-2 9.666198843177e-3 3.565384095441e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988133348632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204587382363e0 4.061358404116e-1 1.692954813673e0 1.131220378556e0 1.350881953928e0 -1.273532461798e-2 7.493672262831e-2 9.261171046468e-2 3.912727506862e-3 1.133589078035e-2 1.275039745524e-2 1.489755692902e-2 4.643298555099e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979770301760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195513984247e0 4.117086445806e-1 1.690352028540e0 1.127024312009e0 1.344667558438e0 -9.621972035434e-3 7.641574875415e-2 9.595751870849e-2 3.857640924329e-3 1.149177277785e-2 1.284095425310e-2 1.503999445374e-2 4.522116110184e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991163760954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203614827629e0 4.066378694751e-1 1.166386470772e0 1.142080952738e0 1.867381233210e0 1.444685294944e-1 7.878192171941e-2 -6.649118766544e-2 5.344913104817e-3 1.714218142965e-2 1.245789878398e-2 9.761705025601e-3 3.596445237204e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998770636469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232168627163e0 3.913414849412e-1 1.694845719961e0 1.138654776920e0 1.353908707571e0 -1.615096305470e-2 7.293274448632e-2 8.446717276977e-2 3.968461895642e-3 1.100140846137e-2 1.238885381513e-2 1.454313434679e-2 4.700507192219e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987628562894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206344888960e0 4.049331731336e-1 1.696213005790e0 1.125737144899e0 1.345917717304e0 -1.173539728745e-2 7.652603814017e-2 9.573153460273e-2 4.168067233248e-3 1.122061845780e-2 1.291766451738e-2 1.483845286996e-2 4.815654274828e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993528915392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225347399804e0 3.958954687094e-1 1.171122472444e0 1.136582058286e0 1.868863050690e0 1.401185688316e-1 7.564060131141e-2 -6.705694723660e-2 4.947502881946e-3 1.671209678078e-2 1.252563843280e-2 9.204409002468e-3 3.626595454217e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994966675538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221459770286e0 3.991010612332e-1 1.656473510511e0 1.125008020435e0 1.399375157232e0 -4.776514506353e-3 7.596369849041e-2 7.446627890991e-2 3.747666774994e-3 1.148783921166e-2 1.233289586319e-2 1.546425361603e-2 4.863037481323e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952721678646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.163013779729e0 4.296541701520e-1 1.129528952657e0 1.110912577235e0 1.839170672648e0 1.867079400782e-1 8.751975123460e-2 -4.528266486602e-2 5.379051960466e-3 1.738717307692e-2 1.497991324354e-2 9.561015341959e-3 4.189346155307e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984181382988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204413265113e0 4.079885863076e-1 1.660855831996e0 1.120372494148e0 1.378264290525e0 -2.628186502759e-3 8.127303233770e-2 8.485958739081e-2 3.936839969424e-3 1.164509080211e-2 1.251546174325e-2 1.577917743556e-2 4.905911721606e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978840488938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200802847055e0 4.099111392322e-1 1.682755584126e0 1.114765998597e0 1.364206415809e0 -7.456934584228e-3 7.823684408157e-2 8.804123143327e-2 3.732097905959e-3 1.148236471855e-2 1.258350975626e-2 1.528104039142e-2 4.498350415707e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979338066343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194776459517e0 4.119947328558e-1 1.699178369201e0 1.115854479616e0 1.339171405656e0 -1.004015540022e-2 7.846029203229e-2 1.015359045999e-1 4.084655228486e-3 1.134363587327e-2 1.315472509258e-2 1.504544012342e-2 4.778121947132e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972432717670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193003207467e0 4.140165399466e-1 1.685212132109e0 1.110567853988e0 1.344109713805e0 -6.582040652363e-3 8.059342816125e-2 1.028667099520e-1 4.146086794250e-3 1.145011104768e-2 1.311741315776e-2 1.512557802845e-2 4.805983866137e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972510012466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188865547155e0 4.157202697540e-1 1.682332855607e0 1.107453773056e0 1.350656374411e0 -3.938256266449e-3 8.033857371212e-2 1.023083121560e-1 4.017548196423e-3 1.145466312953e-2 1.338856286548e-2 1.508852976666e-2 4.823258922561e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000852265782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234459055400e0 3.905297372181e-1 1.693614381182e0 1.138037526792e0 1.360468517565e0 -1.587419217101e-2 7.270359742217e-2 8.056145515815e-2 3.825750324273e-3 1.103908425387e-2 1.228643222498e-2 1.454527913200e-2 4.655641280936e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985406052801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211476109092e0 4.026226300548e-1 1.167959459095e0 1.127718682112e0 1.857511002402e0 1.522394655314e-1 7.793881994042e-2 -6.025250593314e-2 5.234048391309e-3 1.664094535205e-2 1.317546748232e-2 9.222986460358e-3 3.918942820403e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992450848530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221531904084e0 3.973604318458e-1 1.183236582531e0 1.125548883835e0 1.863013112494e0 1.455160385107e-1 7.453073851787e-2 -6.576724342381e-2 5.076019567289e-3 1.646269973022e-2 1.298423357947e-2 9.209367837424e-3 3.748079420056e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969388267184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183584155660e0 4.185571436699e-1 1.680526685674e0 1.117900784707e0 1.336458251772e0 -2.040716484118e-3 8.007713073382e-2 1.053371568689e-1 4.154874894475e-3 1.153940020904e-2 1.339031897766e-2 1.515521960996e-2 4.747860891088e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.007232422238e-2" y3="-2.380025072974e-2" z3="6.196375655154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191012025248e0" y3="6.862300122894e-1" z3="-8.786131930955e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167752591349e0" y3="2.129368891458e0" z3="-2.636190685360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.987273975833e-2" y3="2.887823246614e0" z3="6.693289148596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510738598695e0" y3="-1.153010203422e-2" z3="1.218782476232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266316907959e0" y3="6.809541338593e-1" z3="-1.767536223313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273830873351e0" y3="2.184725918551e0" z3="-1.072600642208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508817957737e0" y3="2.869753041421e0" z3="2.130962053994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945780458633e0" y3="9.683069038990e-3" z3="1.173763629425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703842489510e0" y3="7.158847367505e-1" z3="9.519636655561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680762511476e0" y3="2.140137353414e0" z3="1.069937772338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900802913666e0" y3="2.885670084185e0" z3="-1.130057116479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370153284785e0" y3="-1.906838640589e-2" z3="2.388248747725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173836031364e0" y3="6.853553790328e-1" z3="-5.843384651676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197635147573e0" y3="2.135155529740e0" z3="-2.307596119500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394372268451e0" y3="2.873417202018e0" z3="1.091610467699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874638521431e0" y3="-1.969191169078e-2" z3="1.216106310663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633137975393e0" y3="6.858839890507e-1" z3="-1.811282071819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642856994247e0" y3="2.182681814908e0" z3="-7.166393671092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864110741214e0" y3="2.858522816022e0" z3="3.032505532336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229970699695e1" y3="-1.193503704734e-2" z3="2.275226230980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106141065859e1" y3="6.982013250458e-1" z3="2.093978437044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106033245707e1" y3="2.142756127957e0" z3="2.865033825492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226829613199e1" y3="2.863264114733e0" z3="2.827137436345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472157788193e1" y3="1.159505339365e-2" z3="1.350099973704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351592437151e1" y3="6.894652582380e-1" z3="1.295904049081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348164375498e1" y3="2.138160904561e0" z3="-7.975400327300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475776723594e1" y3="2.893027761293e0" z3="-8.741391456183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724566157459e1" y3="-1.623314066065e-2" z3="-2.495814541582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594943151849e1" y3="7.437430377241e-1" z3="-2.903876186999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599875461046e1" y3="2.162017992224e0" z3="1.960055490490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719272693329e1" y3="2.830600602316e0" z3="1.281283403940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969507624427e1" y3="1.525647492042e-2" z3="8.507652420934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846709988351e1" y3="7.358450125656e-1" z3="8.229821560964e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842454412192e1" y3="2.107009062283e0" z3="5.242230439942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964482248220e1" y3="2.863013292958e0" z3="-1.549196528825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483141716616e-2" y3="4.253442267276e0" z3="2.634428243187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233498677013e0" y3="4.962804446037e0" z3="2.657685542635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227395100062e0" y3="6.390401995320e0" z3="3.252296119469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.643854799598e-3" y3="7.097466364842e0" z3="3.556672441384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491546985652e0" y3="4.282087974319e0" z3="3.595899431955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252818436839e0" y3="4.986739337709e0" z3="3.763765675491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240972990264e0" y3="6.382541759798e0" z3="3.945752221208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476954508355e0" y3="7.116970691707e0" z3="3.306172154505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932330992386e0" y3="4.292889431452e0" z3="2.473884068890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714999524541e0" y3="4.988933455687e0" z3="3.846164088611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730731764760e0" y3="6.409456813664e0" z3="3.142330739877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929043882893e0" y3="7.081713701434e0" z3="8.411795405333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383264588182e0" y3="4.245292306978e0" z3="2.766943332199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148630605183e0" y3="4.971481947769e0" z3="2.699956347558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164474883338e0" y3="6.391872825918e0" z3="1.735741749213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387557854934e0" y3="7.061896473640e0" z3="6.120595233668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844082029370e0" y3="4.261068598723e0" z3="4.284644632402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615417340197e0" y3="4.962889530872e0" z3="3.660034893571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610510714823e0" y3="6.365659622143e0" z3="2.306352887289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848379170661e0" y3="7.058013224447e0" z3="1.701868295240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228861013712e1" y3="4.259717152794e0" z3="3.859680048458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106804640315e1" y3="4.972288055213e0" z3="4.635281876631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105522857802e1" y3="6.390857239304e0" z3="3.567355137464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229836055609e1" y3="7.118856082930e0" z3="3.221837175840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475137278487e1" y3="4.304677540815e0" z3="2.547183704778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353332864885e1" y3="4.987456257869e0" z3="3.676450826391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353036169943e1" y3="6.397440238061e0" z3="4.136729851566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476068675565e1" y3="7.098846261583e0" z3="3.489668760894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721751797042e1" y3="4.266682500420e0" z3="1.836307134367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598180630646e1" y3="4.987746724586e0" z3="2.548231960714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596747420433e1" y3="6.388368625272e0" z3="2.674111070707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716823981345e1" y3="7.119181779045e0" z3="-8.826187397591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967180383644e1" y3="4.276329162302e0" z3="1.758531250305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842929618223e1" y3="4.942465223175e0" z3="1.713996717415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846399414473e1" y3="6.370190372480e0" z3="-9.895167230366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968660602195e1" y3="7.103815894986e0" z3="1.740618979360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.533416384018e-2" y3="8.491307773888e0" z3="2.124720811395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228186549969e0" y3="9.214414171469e0" z3="2.078551525128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228152484445e0" y3="1.064722175438e1" z3="1.995169207743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248702032469e-2" y3="1.136837734796e1" z3="1.042363454121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458156718341e0" y3="8.482474637902e0" z3="1.604719096231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218385230525e0" y3="9.180407187411e0" z3="-6.843192483934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242704384024e0" y3="1.066098388770e1" z3="-1.518133707978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501861874703e0" y3="1.136002650005e1" z3="1.478743087190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909136822541e0" y3="8.484543082968e0" z3="-3.237616451220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651421209270e0" y3="9.233333067616e0" z3="-1.958781886519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701604229962e0" y3="1.066326521774e1" z3="1.116874399342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925200483666e0" y3="1.134768340666e1" z3="2.664198529225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417719596793e0" y3="8.493849387888e0" z3="-2.180329362419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163996731849e0" y3="9.261511001228e0" z3="-3.285425513641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160662978861e0" y3="1.066054747812e1" z3="1.161824237184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370218765161e0" y3="1.132742224868e1" z3="2.751545605916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836221857947e0" y3="8.477464784209e0" z3="-1.769302784984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626381896080e0" y3="9.234475739583e0" z3="6.909544051270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618575412866e0" y3="1.060420566560e1" z3="1.934604914959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859690447908e0" y3="1.132554789661e1" z3="2.259321207494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231812787050e1" y3="8.468299439142e0" z3="4.469201547531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111341280893e1" y3="9.223124712192e0" z3="-2.655122207064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108422356653e1" y3="1.065812292200e1" z3="4.841786486892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228797391233e1" y3="1.135637460142e1" z3="1.426402936138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478865844211e1" y3="8.499939569838e0" z3="1.219415807504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355564462068e1" y3="9.150555263305e0" z3="-2.109653451979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353752416179e1" y3="1.070029169672e1" z3="-2.045676449636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477832685533e1" y3="1.138418632608e1" z3="7.194730582455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720984158994e1" y3="8.551784318935e0" z3="1.436234925198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598258055276e1" y3="9.236129768602e0" z3="1.133426490016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598780481327e1" y3="1.066659668031e1" z3="7.475844496578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722629045681e1" y3="1.133615387321e1" z3="1.443625699528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966291996361e1" y3="8.506529452040e0" z3="2.022367177032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842538687621e1" y3="9.223331004251e0" z3="2.089722825421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843092991241e1" y3="1.064739648490e1" z3="2.550811365851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967294140120e1" y3="1.135489821530e1" z3="2.641565017715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.250566793087e-4" y3="1.274587280852e1" z3="8.933375671263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202465357156e0" y3="1.348711593022e1" z3="1.880124484287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218742585445e0" y3="1.488753897070e1" z3="5.008656071987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.422457988174e-3" y3="1.560156896736e1" z3="-3.448713347771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500395734532e0" y3="1.275296841306e1" z3="2.341252990604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269075239816e0" y3="1.343076839880e1" z3="-1.588433221091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286383229386e0" y3="1.489184463944e1" z3="-3.286330311766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495504985470e0" y3="1.561633847795e1" z3="6.271738085551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921758930114e0" y3="1.276187946056e1" z3="4.191300125602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696614588167e0" y3="1.347133471676e1" z3="3.448562481567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689204867821e0" y3="1.490460066605e1" z3="2.630411397387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920988124184e0" y3="1.560499294857e1" z3="2.732522836071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381064292748e0" y3="1.275131946397e1" z3="4.092396189234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156709660649e0" y3="1.346786389464e1" z3="4.300174286096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159334941573e0" y3="1.488201652089e1" z3="3.216334163311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383137040314e0" y3="1.555436454066e1" z3="1.634162606486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852950307224e0" y3="1.273708459298e1" z3="3.089607620339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606624834660e0" y3="1.345747234041e1" z3="3.340493472445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588566216598e0" y3="1.485355508832e1" z3="1.814314619193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816857688400e0" y3="1.556971904924e1" z3="-1.840172315516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230093812708e1" y3="1.275127082114e1" z3="3.453192222946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107395610602e1" y3="1.342902702566e1" z3="3.054330118261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110017678536e1" y3="1.483331797959e1" z3="-6.919739680376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234042479999e1" y3="1.557223526241e1" z3="5.966436140798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473445845301e1" y3="1.278443592933e1" z3="2.091352648261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353435206968e1" y3="1.347717686083e1" z3="3.096689633066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352963002736e1" y3="1.490889912377e1" z3="2.259105523678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477890566094e1" y3="1.563547275180e1" z3="2.402497282838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725380404310e1" y3="1.277136869056e1" z3="-7.956270888367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596591269603e1" y3="1.352163809455e1" z3="-4.059348982807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600151534998e1" y3="1.494647535773e1" z3="2.498081986770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722602274152e1" y3="1.561967947721e1" z3="2.785992898418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968212869123e1" y3="1.277867684151e1" z3="2.772139784685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847934871671e1" y3="1.349973378285e1" z3="2.107477987640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846606321510e1" y3="1.489669255682e1" z3="2.456000908795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969563424764e1" y3="1.560230225904e1" z3="1.874413698354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.007238196991e-3" y3="1.707752800914e1" z3="-2.041359522148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227152167327e0" y3="1.775369253384e1" z3="1.815856730365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214154588138e0" y3="1.916138908544e1" z3="2.467204489546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.189231572378e-2" y3="1.985868680456e1" z3="1.868415353504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479572552830e0" y3="1.701894883099e1" z3="1.426507225385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270747944645e0" y3="1.775868720531e1" z3="5.850583625968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263194255927e0" y3="1.913786328198e1" z3="1.812151998030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500609732466e0" y3="1.985374478988e1" z3="2.323178461858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907423193193e0" y3="1.700114582302e1" z3="1.797284370596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707356746099e0" y3="1.772318243735e1" z3="2.466478298856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715864854921e0" y3="1.914638933142e1" z3="2.467191366023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941520257885e0" y3="1.986478960756e1" z3="1.830041566452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405415792542e0" y3="1.697551311170e1" z3="-1.966106077999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123561605389e0" y3="1.772891649442e1" z3="-1.485810432082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158749398212e0" y3="1.916437608061e1" z3="8.942508031703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378325645506e0" y3="1.984258152236e1" z3="7.694834265983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850404970962e0" y3="1.702862347832e1" z3="-1.698167375340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642039530155e0" y3="1.772932797918e1" z3="9.688619972665e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627465105542e0" y3="1.912601832051e1" z3="6.105836717048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856108594136e0" y3="1.983044159806e1" z3="1.307609361231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229862359534e1" y3="1.698829077010e1" z3="-2.745484245730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105930034117e1" y3="1.771887092785e1" z3="-2.373293456550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107883940766e1" y3="1.912001303485e1" z3="1.001571140464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231116382733e1" y3="1.984504365230e1" z3="1.362303390081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479800003404e1" y3="1.703037833844e1" z3="1.397164570678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358187514177e1" y3="1.774578733563e1" z3="-2.169519370307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354418063989e1" y3="1.917739820930e1" z3="4.258383230890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475573531492e1" y3="1.987361577030e1" z3="5.233389833845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723224923252e1" y3="1.703463929351e1" z3="3.119755192965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600749186500e1" y3="1.773838591053e1" z3="2.176093695468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600614559486e1" y3="1.915694875988e1" z3="8.728496927280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721918314147e1" y3="1.983179460655e1" z3="6.985202303855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968836869309e1" y3="1.703630365368e1" z3="2.392277330882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845962566366e1" y3="1.774284435255e1" z3="3.162601634903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845012505748e1" y3="1.915131686356e1" z3="2.372198598781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967681175597e1" y3="1.987279775708e1" z3="2.147400155780e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123115464756e-1" y3="1.643736573971e1" z3="-1.524122224398e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707851852388e0" y3="1.731440967894e1" z3="-1.428450230724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299112206737e1" y3="1.735623968173e1" z3="-1.499907427611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405506754547e0" y3="1.403471117544e1" z3="-1.496065367766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046098160006e1" y3="1.507622695984e1" z3="-1.390885404330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659920471145e1" y3="1.317713072655e1" z3="-1.314025987094e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.245063537330e0" y3="9.886653762991e0" z3="-1.378365470324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892141930185e0" y3="8.933476142543e0" z3="-1.534990356209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353057663499e1" y3="9.938302624844e0" z3="-1.427763625626e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.143636549004e0" y3="8.819422682622e0" z3="-1.514718970212e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522618150e1" y3="8.808994677838e0" z3="-1.483255314417e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779069413343e1" y3="6.715135255369e0" z3="-1.342900406321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.852215822001e0" y3="2.570583378612e0" z3="-1.459142563215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502233415229e0" y3="2.591089833004e0" z3="-1.414376262222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405710714348e1" y3="2.563861420868e0" z3="-1.353993827557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298534235129e0" y3="1.464008268469e0" z3="-1.396966998154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.698249956795e0" y3="1.499439060833e0" z3="-1.381484444680e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661058035824e1" y3="3.331497270726e-1" z3="-1.512312615424e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0238,.062;-1.191,.6862,-.0088;-1.1678,2.1294,-.2636;.0299,2.8878,.0669;2.5107,-.0115,.1219;1.2663,.681,-.1768;1.2738,2.1847,-.1073;2.5088,2.8698,.2131;4.9458,.0097,.1174;3.7038,.7159,.0952;3.6808,2.1401,.107;4.9008,2.8857,-.113;7.3702,-.0191,.0239;6.1738,.6854,-.0058;6.1976,2.1352,-.2308;7.3944,2.8734,.1092;9.8746,-.0197,.1216;8.6331,.6859,-.1811;8.6429,2.1827,-.0717;9.8641,2.8585,.3033;12.2997,-.0119,.2275;11.0614,.6982,.2094;11.0603,2.1428,.2865;12.2683,2.8633,.2827;14.7216,.0116,.0135;13.5159,.6895,.1296;13.4816,2.1382,-.0798;14.7578,2.893,-.0874;17.2457,-.0162,-.2496;15.9494,.7437,-.2904;15.9988,2.162,.0196;17.1927,2.8306,.1281;19.6951,.0153,.0851;18.4671,.7358,.0082;18.4245,2.107,.0524;19.6448,2.863,-.1549;.0148,4.2534,.2634;-1.2335,4.9628,.2658;-1.2274,6.3904,.3252;-.0016,7.0975,.3557;2.4915,4.2821,.3596;1.2528,4.9867,.3764;1.241,6.3825,.3946;2.477,7.117,.3306;4.9323,4.2929,.2474;3.715,4.9889,.3846;3.7307,6.4095,.3142;4.929,7.0817,.0841;7.3833,4.2453,.2767;6.1486,4.9715,.27;6.1645,6.3919,.1736;7.3876,7.0619,.0612;9.8441,4.2611,.4285;8.6154,4.9629,.366;8.6105,6.3657,.2306;9.8484,7.058,.1702;12.2886,4.2597,.386;11.068,4.9723,.4635;11.0552,6.3909,.3567;12.2984,7.1189,.3222;14.7514,4.3047,.2547;13.5333,4.9875,.3676;13.5304,6.3974,.4137;14.7607,7.0988,.349;17.2175,4.2667,.1836;15.9818,4.9877,.2548;15.9675,6.3884,.2674;17.1682,7.1192,-.0883;19.6718,4.2763,.1759;18.4293,4.9425,.1714;18.464,6.3702,-.099;19.6866,7.1038,.1741;-.0253,8.4913,.2125;-1.2282,9.2144,.2079;-1.2282,10.6472,.1995;-.0125,11.3684,.1042;2.4582,8.4825,.1605;1.2184,9.1804,-.0684;1.2427,10.661,-.1518;2.5019,11.36,.1479;4.9091,8.4845,-.3238;3.6514,9.2333,-.1959;3.7016,10.6633,.1117;4.9252,11.3477,.2664;7.4177,8.4938,-.218;6.164,9.2615,-.3285;6.1607,10.6605,.1162;7.3702,11.3274,.2752;9.8362,8.4775,-.1769;8.6264,9.2345,.0691;8.6186,10.6042,.1935;9.8597,11.3255,.2259;12.3181,8.4683,.0447;11.1134,9.2231,-.2655;11.0842,10.6581,.0484;12.288,11.3564,.1426;14.7887,8.4999,.1219;13.5556,9.1506,-.211;13.5375,10.7003,-.2046;14.7783,11.3842,.0719;17.2098,8.5518,.1436;15.9826,9.2361,.1133;15.9878,10.6666,.0748;17.2263,11.3362,.1444;19.6629,8.5065,.2022;18.4254,9.2233,.209;18.4309,10.6474,.2551;19.6729,11.3549,.2642;.0003,12.7459,.0893;-1.2025,13.4871,.188;-1.2187,14.8875,.0501;-.0094,15.6016,-.3449;2.5004,12.753,.2341;1.2691,13.4308,-.1588;1.2864,14.8918,-.3286;2.4955,15.6163,.0627;4.9218,12.7619,.4191;3.6966,13.4713,.3449;3.6892,14.9046,.263;4.921,15.605,.2733;7.3811,12.7513,.4092;6.1567,13.4679,.43;6.1593,14.882,.3216;7.3831,15.5544,.1634;9.853,12.7371,.309;8.6066,13.4575,.334;8.5886,14.8536,.1814;9.8169,15.5697,-.184;12.3009,12.7513,.3453;11.074,13.429,.3054;11.1002,14.8333,-.0692;12.3404,15.5722,.0597;14.7345,12.7844,.2091;13.5344,13.4772,.3097;13.5296,14.9089,.2259;14.7789,15.6355,.2402;17.2538,12.7714,-.0796;15.9659,13.5216,-.0406;16.0015,14.9465,.2498;17.226,15.6197,.2786;19.6821,12.7787,.2772;18.4793,13.4997,.2107;18.4661,14.8967,.2456;19.6956,15.6023,.1874;.005,17.0775,-.2041;-1.2272,17.7537,.1816;-1.2142,19.1614,.2467;.0219,19.8587,.1868;2.4796,17.0189,.1427;1.2707,17.7587,.0585;1.2632,19.1379,.1812;2.5006,19.8537,.2323;4.9074,17.0011,.1797;3.7074,17.7232,.2466;3.7159,19.1464,.2467;4.9415,19.8648,.183;7.4054,16.9755,-.1966;6.1236,17.7289,-.1486;6.1587,19.1644,.0894;7.3783,19.8426,.0769;9.8504,17.0286,-.017;8.642,17.7293,.0097;8.6275,19.126,.0611;9.8561,19.8304,.1308;12.2986,16.9883,-.2745;11.0593,17.7189,-.0237;11.0788,19.12,.1002;12.3112,19.845,.1362;14.798,17.0304,.1397;13.5819,17.7458,-.217;13.5442,19.1774,.0426;14.7557,19.8736,.0523;17.2322,17.0346,.312;16.0075,17.7384,.2176;16.0061,19.1569,.0873;17.2192,19.8318,.0699;19.6884,17.0363,.2392;18.4596,17.7428,.3163;18.4501,19.1513,.2372;19.6768,19.8728,.2147;-.1123,16.4374,-1.5241;6.7079,17.3144,-1.4285;12.9911,17.3562,-1.4999;1.4055,14.0347,-1.4961;10.461,15.0762,-1.3909;16.5992,13.1771,-1.314;1.2451,9.8867,-1.3784;6.8921,8.9335,-1.535;13.5306,9.9383,-1.4278;4.1436,8.8194,-1.5147;10.4352,8.809,-1.4833;17.7907,6.7151,-1.3429;-1.8522,2.5706,-1.4591;5.5022,2.5911,-1.4144;14.0571,2.5639,-1.354;1.2985,1.464,-1.397;8.6982,1.4994,-1.3815;16.6106,.3331,-1.5123;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="98">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.007232422238e-2" y3="-2.380025072974e-2" z3="6.196375655154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191012025248e0" y3="6.862300122894e-1" z3="-8.786131930955e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167752591349e0" y3="2.129368891458e0" z3="-2.636190685360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.987273975833e-2" y3="2.887823246614e0" z3="6.693289148596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510738598695e0" y3="-1.153010203422e-2" z3="1.218782476232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266316907959e0" y3="6.809541338593e-1" z3="-1.767536223313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273830873351e0" y3="2.184725918551e0" z3="-1.072600642208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508817957737e0" y3="2.869753041421e0" z3="2.130962053994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945780458633e0" y3="9.683069038990e-3" z3="1.173763629425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703842489510e0" y3="7.158847367505e-1" z3="9.519636655561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680762511476e0" y3="2.140137353414e0" z3="1.069937772338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900802913666e0" y3="2.885670084185e0" z3="-1.130057116479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370153284785e0" y3="-1.906838640589e-2" z3="2.388248747725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173836031364e0" y3="6.853553790328e-1" z3="-5.843384651676e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197635147573e0" y3="2.135155529740e0" z3="-2.307596119500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394372268451e0" y3="2.873417202018e0" z3="1.091610467699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874638521431e0" y3="-1.969191169078e-2" z3="1.216106310663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633137975393e0" y3="6.858839890507e-1" z3="-1.811282071819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642856994247e0" y3="2.182681814908e0" z3="-7.166393671092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864110741214e0" y3="2.858522816022e0" z3="3.032505532336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229970699695e1" y3="-1.193503704734e-2" z3="2.275226230980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106141065859e1" y3="6.982013250458e-1" z3="2.093978437044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106033245707e1" y3="2.142756127957e0" z3="2.865033825492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226829613199e1" y3="2.863264114733e0" z3="2.827137436345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472157788193e1" y3="1.159505339365e-2" z3="1.350099973704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351592437151e1" y3="6.894652582380e-1" z3="1.295904049081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348164375498e1" y3="2.138160904561e0" z3="-7.975400327300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475776723594e1" y3="2.893027761293e0" z3="-8.741391456183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724566157459e1" y3="-1.623314066065e-2" z3="-2.495814541582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594943151849e1" y3="7.437430377241e-1" z3="-2.903876186999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599875461046e1" y3="2.162017992224e0" z3="1.960055490490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719272693329e1" y3="2.830600602316e0" z3="1.281283403940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969507624427e1" y3="1.525647492042e-2" z3="8.507652420934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846709988351e1" y3="7.358450125656e-1" z3="8.229821560964e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842454412192e1" y3="2.107009062283e0" z3="5.242230439942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964482248220e1" y3="2.863013292958e0" z3="-1.549196528825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.483141716616e-2" y3="4.253442267276e0" z3="2.634428243187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233498677013e0" y3="4.962804446037e0" z3="2.657685542635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227395100062e0" y3="6.390401995320e0" z3="3.252296119469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.643854799598e-3" y3="7.097466364842e0" z3="3.556672441384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491546985652e0" y3="4.282087974319e0" z3="3.595899431955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252818436839e0" y3="4.986739337709e0" z3="3.763765675491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240972990264e0" y3="6.382541759798e0" z3="3.945752221208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476954508355e0" y3="7.116970691707e0" z3="3.306172154505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932330992386e0" y3="4.292889431452e0" z3="2.473884068890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714999524541e0" y3="4.988933455687e0" z3="3.846164088611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730731764760e0" y3="6.409456813664e0" z3="3.142330739877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929043882893e0" y3="7.081713701434e0" z3="8.411795405333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383264588182e0" y3="4.245292306978e0" z3="2.766943332199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148630605183e0" y3="4.971481947769e0" z3="2.699956347558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164474883338e0" y3="6.391872825918e0" z3="1.735741749213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387557854934e0" y3="7.061896473640e0" z3="6.120595233668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844082029370e0" y3="4.261068598723e0" z3="4.284644632402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615417340197e0" y3="4.962889530872e0" z3="3.660034893571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610510714823e0" y3="6.365659622143e0" z3="2.306352887289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848379170661e0" y3="7.058013224447e0" z3="1.701868295240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228861013712e1" y3="4.259717152794e0" z3="3.859680048458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106804640315e1" y3="4.972288055213e0" z3="4.635281876631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105522857802e1" y3="6.390857239304e0" z3="3.567355137464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229836055609e1" y3="7.118856082930e0" z3="3.221837175840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475137278487e1" y3="4.304677540815e0" z3="2.547183704778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353332864885e1" y3="4.987456257869e0" z3="3.676450826391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353036169943e1" y3="6.397440238061e0" z3="4.136729851566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476068675565e1" y3="7.098846261583e0" z3="3.489668760894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721751797042e1" y3="4.266682500420e0" z3="1.836307134367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598180630646e1" y3="4.987746724586e0" z3="2.548231960714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596747420433e1" y3="6.388368625272e0" z3="2.674111070707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716823981345e1" y3="7.119181779045e0" z3="-8.826187397591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967180383644e1" y3="4.276329162302e0" z3="1.758531250305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842929618223e1" y3="4.942465223175e0" z3="1.713996717415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846399414473e1" y3="6.370190372480e0" z3="-9.895167230366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968660602195e1" y3="7.103815894986e0" z3="1.740618979360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.533416384018e-2" y3="8.491307773888e0" z3="2.124720811395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228186549969e0" y3="9.214414171469e0" z3="2.078551525128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228152484445e0" y3="1.064722175438e1" z3="1.995169207743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.248702032469e-2" y3="1.136837734796e1" z3="1.042363454121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458156718341e0" y3="8.482474637902e0" z3="1.604719096231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218385230525e0" y3="9.180407187411e0" z3="-6.843192483934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242704384024e0" y3="1.066098388770e1" z3="-1.518133707978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501861874703e0" y3="1.136002650005e1" z3="1.478743087190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909136822541e0" y3="8.484543082968e0" z3="-3.237616451220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651421209270e0" y3="9.233333067616e0" z3="-1.958781886519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701604229962e0" y3="1.066326521774e1" z3="1.116874399342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925200483666e0" y3="1.134768340666e1" z3="2.664198529225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417719596793e0" y3="8.493849387888e0" z3="-2.180329362419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163996731849e0" y3="9.261511001228e0" z3="-3.285425513641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160662978861e0" y3="1.066054747812e1" z3="1.161824237184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370218765161e0" y3="1.132742224868e1" z3="2.751545605916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836221857947e0" y3="8.477464784209e0" z3="-1.769302784984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626381896080e0" y3="9.234475739583e0" z3="6.909544051270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618575412866e0" y3="1.060420566560e1" z3="1.934604914959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859690447908e0" y3="1.132554789661e1" z3="2.259321207494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231812787050e1" y3="8.468299439142e0" z3="4.469201547531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111341280893e1" y3="9.223124712192e0" z3="-2.655122207064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108422356653e1" y3="1.065812292200e1" z3="4.841786486892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228797391233e1" y3="1.135637460142e1" z3="1.426402936138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478865844211e1" y3="8.499939569838e0" z3="1.219415807504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355564462068e1" y3="9.150555263305e0" z3="-2.109653451979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353752416179e1" y3="1.070029169672e1" z3="-2.045676449636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477832685533e1" y3="1.138418632608e1" z3="7.194730582455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720984158994e1" y3="8.551784318935e0" z3="1.436234925198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598258055276e1" y3="9.236129768602e0" z3="1.133426490016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598780481327e1" y3="1.066659668031e1" z3="7.475844496578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722629045681e1" y3="1.133615387321e1" z3="1.443625699528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966291996361e1" y3="8.506529452040e0" z3="2.022367177032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842538687621e1" y3="9.223331004251e0" z3="2.089722825421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843092991241e1" y3="1.064739648490e1" z3="2.550811365851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967294140120e1" y3="1.135489821530e1" z3="2.641565017715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.250566793087e-4" y3="1.274587280852e1" z3="8.933375671263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202465357156e0" y3="1.348711593022e1" z3="1.880124484287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218742585445e0" y3="1.488753897070e1" z3="5.008656071987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.422457988174e-3" y3="1.560156896736e1" z3="-3.448713347771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500395734532e0" y3="1.275296841306e1" z3="2.341252990604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269075239816e0" y3="1.343076839880e1" z3="-1.588433221091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286383229386e0" y3="1.489184463944e1" z3="-3.286330311766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495504985470e0" y3="1.561633847795e1" z3="6.271738085551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921758930114e0" y3="1.276187946056e1" z3="4.191300125602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696614588167e0" y3="1.347133471676e1" z3="3.448562481567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689204867821e0" y3="1.490460066605e1" z3="2.630411397387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920988124184e0" y3="1.560499294857e1" z3="2.732522836071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381064292748e0" y3="1.275131946397e1" z3="4.092396189234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156709660649e0" y3="1.346786389464e1" z3="4.300174286096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159334941573e0" y3="1.488201652089e1" z3="3.216334163311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383137040314e0" y3="1.555436454066e1" z3="1.634162606486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852950307224e0" y3="1.273708459298e1" z3="3.089607620339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606624834660e0" y3="1.345747234041e1" z3="3.340493472445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588566216598e0" y3="1.485355508832e1" z3="1.814314619193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816857688400e0" y3="1.556971904924e1" z3="-1.840172315516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230093812708e1" y3="1.275127082114e1" z3="3.453192222946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107395610602e1" y3="1.342902702566e1" z3="3.054330118261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110017678536e1" y3="1.483331797959e1" z3="-6.919739680376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234042479999e1" y3="1.557223526241e1" z3="5.966436140798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473445845301e1" y3="1.278443592933e1" z3="2.091352648261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353435206968e1" y3="1.347717686083e1" z3="3.096689633066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352963002736e1" y3="1.490889912377e1" z3="2.259105523678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477890566094e1" y3="1.563547275180e1" z3="2.402497282838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725380404310e1" y3="1.277136869056e1" z3="-7.956270888367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596591269603e1" y3="1.352163809455e1" z3="-4.059348982807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600151534998e1" y3="1.494647535773e1" z3="2.498081986770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722602274152e1" y3="1.561967947721e1" z3="2.785992898418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968212869123e1" y3="1.277867684151e1" z3="2.772139784685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847934871671e1" y3="1.349973378285e1" z3="2.107477987640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846606321510e1" y3="1.489669255682e1" z3="2.456000908795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969563424764e1" y3="1.560230225904e1" z3="1.874413698354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.007238196991e-3" y3="1.707752800914e1" z3="-2.041359522148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227152167327e0" y3="1.775369253384e1" z3="1.815856730365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214154588138e0" y3="1.916138908544e1" z3="2.467204489546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.189231572378e-2" y3="1.985868680456e1" z3="1.868415353504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479572552830e0" y3="1.701894883099e1" z3="1.426507225385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270747944645e0" y3="1.775868720531e1" z3="5.850583625968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263194255927e0" y3="1.913786328198e1" z3="1.812151998030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500609732466e0" y3="1.985374478988e1" z3="2.323178461858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907423193193e0" y3="1.700114582302e1" z3="1.797284370596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707356746099e0" y3="1.772318243735e1" z3="2.466478298856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715864854921e0" y3="1.914638933142e1" z3="2.467191366023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941520257885e0" y3="1.986478960756e1" z3="1.830041566452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405415792542e0" y3="1.697551311170e1" z3="-1.966106077999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123561605389e0" y3="1.772891649442e1" z3="-1.485810432082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158749398212e0" y3="1.916437608061e1" z3="8.942508031703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378325645506e0" y3="1.984258152236e1" z3="7.694834265983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850404970962e0" y3="1.702862347832e1" z3="-1.698167375340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642039530155e0" y3="1.772932797918e1" z3="9.688619972665e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627465105542e0" y3="1.912601832051e1" z3="6.105836717048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856108594136e0" y3="1.983044159806e1" z3="1.307609361231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229862359534e1" y3="1.698829077010e1" z3="-2.745484245730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105930034117e1" y3="1.771887092785e1" z3="-2.373293456550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107883940766e1" y3="1.912001303485e1" z3="1.001571140464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231116382733e1" y3="1.984504365230e1" z3="1.362303390081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479800003404e1" y3="1.703037833844e1" z3="1.397164570678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358187514177e1" y3="1.774578733563e1" z3="-2.169519370307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354418063989e1" y3="1.917739820930e1" z3="4.258383230890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475573531492e1" y3="1.987361577030e1" z3="5.233389833845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723224923252e1" y3="1.703463929351e1" z3="3.119755192965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600749186500e1" y3="1.773838591053e1" z3="2.176093695468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600614559486e1" y3="1.915694875988e1" z3="8.728496927280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721918314147e1" y3="1.983179460655e1" z3="6.985202303855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968836869309e1" y3="1.703630365368e1" z3="2.392277330882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845962566366e1" y3="1.774284435255e1" z3="3.162601634903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845012505748e1" y3="1.915131686356e1" z3="2.372198598781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967681175597e1" y3="1.987279775708e1" z3="2.147400155780e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123115464756e-1" y3="1.643736573971e1" z3="-1.524122224398e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707851852388e0" y3="1.731440967894e1" z3="-1.428450230724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299112206737e1" y3="1.735623968173e1" z3="-1.499907427611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405506754547e0" y3="1.403471117544e1" z3="-1.496065367766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046098160006e1" y3="1.507622695984e1" z3="-1.390885404330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659920471145e1" y3="1.317713072655e1" z3="-1.314025987094e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.245063537330e0" y3="9.886653762991e0" z3="-1.378365470324e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892141930185e0" y3="8.933476142543e0" z3="-1.534990356209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353057663499e1" y3="9.938302624844e0" z3="-1.427763625626e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.143636549004e0" y3="8.819422682622e0" z3="-1.514718970212e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522618150e1" y3="8.808994677838e0" z3="-1.483255314417e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779069413343e1" y3="6.715135255369e0" z3="-1.342900406321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.852215822001e0" y3="2.570583378612e0" z3="-1.459142563215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502233415229e0" y3="2.591089833004e0" z3="-1.414376262222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405710714348e1" y3="2.563861420868e0" z3="-1.353993827557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298534235129e0" y3="1.464008268469e0" z3="-1.396966998154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.698249956795e0" y3="1.499439060833e0" z3="-1.381484444680e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661058035824e1" y3="3.331497270726e-1" z3="-1.512312615424e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0238,.062;-1.191,.6862,-.0088;-1.1678,2.1294,-.2636;.0299,2.8878,.0669;2.5107,-.0115,.1219;1.2663,.681,-.1768;1.2738,2.1847,-.1073;2.5088,2.8698,.2131;4.9458,.0097,.1174;3.7038,.7159,.0952;3.6808,2.1401,.107;4.9008,2.8857,-.113;7.3702,-.0191,.0239;6.1738,.6854,-.0058;6.1976,2.1352,-.2308;7.3944,2.8734,.1092;9.8746,-.0197,.1216;8.6331,.6859,-.1811;8.6429,2.1827,-.0717;9.8641,2.8585,.3033;12.2997,-.0119,.2275;11.0614,.6982,.2094;11.0603,2.1428,.2865;12.2683,2.8633,.2827;14.7216,.0116,.0135;13.5159,.6895,.1296;13.4816,2.1382,-.0798;14.7578,2.893,-.0874;17.2457,-.0162,-.2496;15.9494,.7437,-.2904;15.9988,2.162,.0196;17.1927,2.8306,.1281;19.6951,.0153,.0851;18.4671,.7358,.0082;18.4245,2.107,.0524;19.6448,2.863,-.1549;.0148,4.2534,.2634;-1.2335,4.9628,.2658;-1.2274,6.3904,.3252;-.0016,7.0975,.3557;2.4915,4.2821,.3596;1.2528,4.9867,.3764;1.241,6.3825,.3946;2.477,7.117,.3306;4.9323,4.2929,.2474;3.715,4.9889,.3846;3.7307,6.4095,.3142;4.929,7.0817,.0841;7.3833,4.2453,.2767;6.1486,4.9715,.27;6.1645,6.3919,.1736;7.3876,7.0619,.0612;9.8441,4.2611,.4285;8.6154,4.9629,.366;8.6105,6.3657,.2306;9.8484,7.058,.1702;12.2886,4.2597,.386;11.068,4.9723,.4635;11.0552,6.3909,.3567;12.2984,7.1189,.3222;14.7514,4.3047,.2547;13.5333,4.9875,.3676;13.5304,6.3974,.4137;14.7607,7.0988,.349;17.2175,4.2667,.1836;15.9818,4.9877,.2548;15.9675,6.3884,.2674;17.1682,7.1192,-.0883;19.6718,4.2763,.1759;18.4293,4.9425,.1714;18.464,6.3702,-.099;19.6866,7.1038,.1741;-.0253,8.4913,.2125;-1.2282,9.2144,.2079;-1.2282,10.6472,.1995;-.0125,11.3684,.1042;2.4582,8.4825,.1605;1.2184,9.1804,-.0684;1.2427,10.661,-.1518;2.5019,11.36,.1479;4.9091,8.4845,-.3238;3.6514,9.2333,-.1959;3.7016,10.6633,.1117;4.9252,11.3477,.2664;7.4177,8.4938,-.218;6.164,9.2615,-.3285;6.1607,10.6605,.1162;7.3702,11.3274,.2752;9.8362,8.4775,-.1769;8.6264,9.2345,.0691;8.6186,10.6042,.1935;9.8597,11.3255,.2259;12.3181,8.4683,.0447;11.1134,9.2231,-.2655;11.0842,10.6581,.0484;12.288,11.3564,.1426;14.7887,8.4999,.1219;13.5556,9.1506,-.211;13.5375,10.7003,-.2046;14.7783,11.3842,.0719;17.2098,8.5518,.1436;15.9826,9.2361,.1133;15.9878,10.6666,.0748;17.2263,11.3362,.1444;19.6629,8.5065,.2022;18.4254,9.2233,.209;18.4309,10.6474,.2551;19.6729,11.3549,.2642;.0003,12.7459,.0893;-1.2025,13.4871,.188;-1.2187,14.8875,.0501;-.0094,15.6016,-.3449;2.5004,12.753,.2341;1.2691,13.4308,-.1588;1.2864,14.8918,-.3286;2.4955,15.6163,.0627;4.9218,12.7619,.4191;3.6966,13.4713,.3449;3.6892,14.9046,.263;4.921,15.605,.2733;7.3811,12.7513,.4092;6.1567,13.4679,.43;6.1593,14.882,.3216;7.3831,15.5544,.1634;9.853,12.7371,.309;8.6066,13.4575,.334;8.5886,14.8536,.1814;9.8169,15.5697,-.184;12.3009,12.7513,.3453;11.074,13.429,.3054;11.1002,14.8333,-.0692;12.3404,15.5722,.0597;14.7345,12.7844,.2091;13.5344,13.4772,.3097;13.5296,14.9089,.2259;14.7789,15.6355,.2402;17.2538,12.7714,-.0796;15.9659,13.5216,-.0406;16.0015,14.9465,.2498;17.226,15.6197,.2786;19.6821,12.7787,.2772;18.4793,13.4997,.2107;18.4661,14.8967,.2456;19.6956,15.6023,.1874;.005,17.0775,-.2041;-1.2272,17.7537,.1816;-1.2142,19.1614,.2467;.0219,19.8587,.1868;2.4796,17.0189,.1427;1.2707,17.7587,.0585;1.2632,19.1379,.1812;2.5006,19.8537,.2323;4.9074,17.0011,.1797;3.7074,17.7232,.2466;3.7159,19.1464,.2467;4.9415,19.8648,.183;7.4054,16.9755,-.1966;6.1236,17.7289,-.1486;6.1587,19.1644,.0894;7.3783,19.8426,.0769;9.8504,17.0286,-.017;8.642,17.7293,.0097;8.6275,19.126,.0611;9.8561,19.8304,.1308;12.2986,16.9883,-.2745;11.0593,17.7189,-.0237;11.0788,19.12,.1002;12.3112,19.845,.1362;14.798,17.0304,.1397;13.5819,17.7458,-.217;13.5442,19.1774,.0426;14.7557,19.8736,.0523;17.2322,17.0346,.312;16.0075,17.7384,.2176;16.0061,19.1569,.0873;17.2192,19.8318,.0699;19.6884,17.0363,.2392;18.4596,17.7428,.3163;18.4501,19.1513,.2372;19.6768,19.8728,.2147;-.1123,16.4374,-1.5241;6.7079,17.3144,-1.4285;12.9911,17.3562,-1.4999;1.4055,14.0347,-1.4961;10.461,15.0762,-1.3909;16.5992,13.1771,-1.314;1.2451,9.8867,-1.3784;6.8921,8.9335,-1.535;13.5306,9.9383,-1.4278;4.1436,8.8194,-1.5147;10.4352,8.809,-1.4833;17.7907,6.7151,-1.3429;-1.8522,2.5706,-1.4591;5.5022,2.5911,-1.4144;14.0571,2.5639,-1.354;1.2985,1.464,-1.397;8.6982,1.4994,-1.3815;16.6106,.3331,-1.5123;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4191105</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0308238</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0263123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5193714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3795596</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0596739</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4095180</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1694761</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333942</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4105025</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2992693</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0344748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4099357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3864458</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325655</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4096488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3999015</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4094785</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4036664</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0331062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4095733</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4065607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0330306</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4095494</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4077814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328961</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4095661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4088801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328120</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4095216</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4091408</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328370</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.409101</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">6.355633197143e-2 -4.547187458610e-2 2.474781288666e-3 -2.786737022241e-2 3.351156000097e-2 -5.239757633806e-3 -3.497970349168e-2 1.962871599791e-3 -1.281675683853e-2 -3.061617499242e-2 9.857958063989e-2 2.019220042946e-2 -1.978105727900e-2 4.802181200881e-2 -2.467410018458e-2 7.110929692941e-2 4.092671452290e-2 -1.712797117754e-2 6.211788183835e-2 -6.380928032395e-2 -7.339061065041e-2 -2.300203537884e-2 -3.341751506059e-2 -9.840286668313e-3 -1.155227771758e-1 5.631814334024e-2 -7.441497065594e-3 7.018417930440e-2 2.511145637768e-2 -2.830247389564e-2 3.152137133070e-2 -2.497584793042e-2 -2.469587804131e-2 7.591328822198e-3 -3.989089114349e-2 6.405499749213e-3 -1.974017408929e-2 -3.445443375087e-3 -2.561376398192e-2 7.135983291694e-2 2.046580405569e-2 -1.807806069858e-2 -4.088574224845e-2 -2.923143977724e-2 -9.680402566615e-2 2.901613075699e-2 5.412934190537e-2 -1.688504214587e-2 3.882359377269e-3 6.686452847931e-2 
-4.436438402007e-2 7.134715327869e-2 -1.023497865497e-1 -5.729653980561e-2 -1.098228064947e-2 -1.629568085311e-2 3.398936184875e-2 -2.230577744052e-2 -1.419272758357e-2 6.684711707496e-2 -5.200515860625e-2 -1.074909528483e-2 -1.410020536098e-2 -3.587995941593e-3 4.487711420113e-2 2.533207392598e-2 5.595899838002e-2 -1.512695779174e-1 -7.563254121629e-3 9.278878407544e-2 4.834536203431e-2 1.121283207079e-2 -1.938077233624e-2 2.395174475256e-2 -2.142128555443e-2 8.164462932891e-3 -4.579141227711e-2 -1.303899772150e-2 1.859825992561e-2 5.169867726214e-2 -2.525496459983e-4 -8.975069146559e-2 7.332810540897e-3 -1.239014029643e-2 7.131604905008e-2 -2.866529168505e-2 3.304179927058e-2 -2.655300676151e-2 -1.392698903250e-2 1.543750826161e-2 2.011614554952e-2 -1.512430375231e-2 -4.919873253660e-2 7.249924003203e-2 -4.500133426379e-2 -4.164753276929e-2 2.039580400991e-3 1.956705538445e-2 -1.844675064541e-2 -2.795381070698e-2 -1.487147272697e-1 -5.542240985493e-2 -8.228102368683e-2 1.471404735558e-1 -4.340414544523e-2 
7.452610237859e-2 -2.042737131066e-2 -8.204641457404e-2 -4.416620400478e-2 -1.478895105515e-1 -2.388693110110e-2 6.081552945784e-2 3.519971548541e-2 3.899567508259e-2 -6.910650891855e-2 4.087484804836e-2 5.817650707900e-2 5.993492892001e-2 -3.631846909448e-2 1.994200214805e-2 5.809745463474e-2 -3.869855312031e-2 2.821017140530e-2 -2.940195044066e-2 -9.961760444697e-3 1.642412933199e-3 1.760844350002e-2 7.908019022756e-2 4.095127689721e-2 -7.573140597793e-2 -9.670333422375e-3 -1.802276288757e-2 3.650526555179e-2 7.564823152148e-2 2.729786055396e-2 3.099080661384e-2 -3.688638198437e-2 -1.078997597268e-2 8.787175270396e-3 6.150022402134e-2 -1.843180719945e-2 -3.094358811569e-2 -5.492794793345e-2 2.366971693793e-3 1.927344859916e-2 -1.796157833283e-3 -5.564590708697e-2 -4.285943455874e-2 -7.019605455557e-2 -3.094583439943e-3 2.879688575988e-2 4.417258252363e-2 4.641126038906e-3 2.574539676258e-2 -8.237604284544e-2 2.171776583627e-2 3.336284460771e-2 -2.216925908296e-2 1.594674156973e-2 -1.063039380824e-1 
8.182595208718e-4 6.779886400008e-3 3.258883755960e-2 7.725055710565e-2 4.685211149598e-2 -3.323456329523e-4 -5.448478466464e-2 4.723646025041e-2 -1.746775080327e-2 -3.778685659705e-2 5.441005662501e-2 1.198655383708e-1 7.978681403974e-2 3.884925768672e-2 -1.023679870939e-1 3.894728281662e-2 4.272084688994e-2 -1.741528425515e-2 -6.294263779071e-2 5.057639803418e-4 -3.508568282738e-2 2.681753552502e-2 1.782386170725e-3 3.259239063097e-2 -6.440850746691e-3 5.398563193062e-2 1.160137620284e-2 -8.027722175301e-3 1.993934610825e-2 2.014816961965e-2 2.672829427321e-2 7.073194723805e-3 -4.985199520054e-2 -4.368443665654e-2 -2.760556777383e-2 -4.665829402292e-2 -1.359190002974e-2 -3.634822608937e-2 -3.396227871797e-3 -4.548384561103e-3 -2.489236015259e-2 2.610427013249e-2 7.454341283471e-3 -1.626833638980e-2 -9.045168403225e-2 -6.343150689751e-2 -4.730018123720e-2 1.058554289830e-1 -3.742223079843e-3 3.117172342832e-2 1.587650496017e-2 1.046460329622e-2 -3.685902675266e-3 3.887048096850e-2 -6.576218233195e-3 
7.609730193803e-2 -7.637263958115e-2 -6.670881183055e-3 5.983021283891e-2 9.340930389331e-2 -2.138791459608e-2 5.199146452182e-2 -4.698964626270e-2 2.354603023022e-2 2.347889288914e-2 -1.452062115791e-2 -1.816082488678e-3 -1.841305423273e-2 -8.267479711620e-3 -3.943062955122e-2 8.658814303444e-2 -6.154524645459e-2 -1.378968547432e-4 -2.530385249472e-2 8.587641794834e-4 2.918746976846e-2 -7.582456585439e-3 9.621936517179e-3 2.071886734537e-2 -6.991726887397e-3 -2.875921325183e-2 -3.858868248648e-2 -4.281531779832e-2 -5.333247621702e-2 -2.413537065766e-2 -1.067412233445e-2 -5.878036920764e-2 3.645794235414e-2 -2.536388600942e-3 2.133171555521e-2 -1.643024413344e-2 -2.687489392873e-2 1.131016578225e-2 -3.968831686862e-3 -2.090984794385e-2 -3.969306757419e-2 2.855284482285e-2 6.659549445110e-3 -7.882862798210e-2 -5.126266765178e-2 -3.177828282654e-2 7.986205053623e-2 4.112936435803e-2 -1.738466106282e-3 5.368021374094e-2 -1.668614329372e-2 -5.332949622101e-2 -2.799737027044e-2 6.098088254035e-2 4.554072679697e-3 
-4.631531258566e-2 5.588504191598e-3 -1.333223744271e-2 -3.533443419338e-3 5.141032950001e-2 5.085246205396e-2 1.310018690458e-2 2.471942533956e-2 -4.611708227598e-2 -8.198918772638e-2 3.485586493244e-5 -5.236582261105e-2 1.126932231738e-1 3.401395684967e-2 1.287686335803e-2 -3.981308028643e-2 2.674347954342e-2 -1.318287078281e-2 3.495240010290e-2 6.266037497583e-2 5.156942837803e-3 6.840913848190e-2 7.055993893443e-3 -2.564496479574e-2 -2.805159539753e-3 -3.772470844323e-2 -3.091557450245e-2 -5.345034579061e-2 -1.065176606146e-3 -2.681909314344e-2 5.165919784812e-2 -2.630739281066e-2 5.724800319829e-3 -6.317456549564e-2 4.494073286608e-2 6.687613723472e-3 -2.608478391972e-2 -8.051330854947e-2 -2.127643183061e-2 -2.096821112939e-2 -3.476005038276e-2 4.015736589105e-3 -7.684066041700e-2 3.060672006375e-3 2.717978464846e-2 3.244150016733e-2 1.506364084227e-2 7.162184435921e-3 2.118581604296e-2 -5.737894843794e-2 -1.401074448048e-2 6.568539938211e-2 2.572712450386e-2 7.655429214340e-3 1.870542235346e-3 
1.609899237716e-1 -4.447746078402e-2 3.841705494651e-2 -7.855464475969e-2 -1.184492121445e-2 9.906450595732e-3 1.030314442011e-2 1.053044936059e-2 1.353925186072e-2 1.022741361176e-1 -6.782395854529e-2 -2.442245665141e-2 5.970242828033e-2 -4.692481514731e-2 -2.647647893575e-2 -5.700404830983e-2 -5.716143047531e-2 3.418796541724e-2 -1.558841038928e-2 2.427317861517e-2 1.534018407015e-2 -4.958684044060e-2 -2.096485527104e-2 -4.102408050390e-2 -4.830900942262e-2 -2.755913234809e-2 3.157517860409e-2 -5.506689845987e-2 -4.892838817635e-2 -2.565798551009e-2 -3.030448570367e-2 -1.281123898377e-2 1.781202953162e-2 -5.007529285646e-2 3.783207557175e-2 4.648950152152e-2 4.357312127432e-2 -2.882389753335e-2 6.221009529487e-2 1.810617278367e-2 -6.000831868333e-4 3.199801427340e-2 2.989198191668e-2 1.446573916763e-2 -4.978136648681e-2 6.695237631518e-4 7.146138241898e-4 1.046249975414e-1 1.021319914150e-2 1.213178181550e-2 -3.738588136205e-2 -7.792162994185e-2 -3.083378939000e-3 -2.649305125620e-2 2.636875238257e-3 
1.501815770491e-2 8.118265430020e-2 -7.682225449692e-3 -4.790794821257e-2 -1.657472932017e-2 -3.928430299934e-2 -2.752405097113e-2 -1.587787082084e-1 -6.726656310269e-2 -6.040176217399e-2 -4.943729857816e-3 4.986061217770e-3 -1.624362568083e-2 -8.336585119938e-2 1.917863811860e-2 -3.614561976893e-2 5.769583442566e-2 -5.204127326776e-2 -6.108454282543e-3 4.938773376833e-3 -3.657435620836e-2 1.700722662620e-2 1.254401622755e-2 1.984798920735e-3 1.226406351208e-2 -1.640080957152e-2 9.529156524284e-2 -8.163146026199e-3 4.819916196907e-2 2.122654408500e-2 4.875402466046e-2 5.103766797695e-3 8.726012617119e-3 5.981419316849e-3 -3.135322968344e-3 -9.389300734009e-2 -4.245675660667e-2 -1.928897645541e-2 4.334566761825e-2 2.734047318179e-2 -1.027045784571e-2 5.407964244684e-3 -2.849326228483e-2 -1.108356685408e-3 -3.775888467983e-2 -2.217536895657e-4 3.663494023646e-2 -9.571882925090e-3 7.250795937217e-3 -1.037502060653e-1 -3.208854842210e-2 3.001157469308e-2 3.639871415998e-2 1.163015356081e-1 6.036357159660e-2 
-1.540116982512e-2 -7.261414308373e-2 -9.046385993671e-3 4.997888395735e-2 1.737015004112e-2 2.110457149900e-2 -3.882048694486e-2 -1.094539146638e-2 6.997604387952e-3 -7.255547847468e-2 8.666769681998e-2 6.626793400513e-3 -5.636646473684e-2 -8.327631276993e-2 1.600368991859e-2 2.360348956348e-2 3.360008959317e-2 8.093909107421e-3 2.580602342182e-2 -6.140796211989e-2 3.980840062672e-2 -1.526170166014e-2 9.391398887229e-2 5.506336849442e-2 5.400446576386e-2 -7.698589321086e-2 8.509937464594e-4 -6.985333121970e-2 6.843847155949e-2 -4.589631181406e-2 1.210155463985e-1 -4.765398061771e-2 2.529241438010e-2 -3.035766854899e-2 2.683689331459e-2 -8.989773432899e-3 -1.520805940425e-2 -4.520886358459e-2 7.920400643784e-2 -2.724674265754e-2 4.421963389295e-2 1.132494490973e-2 3.512235642937e-2 1.533938551080e-2 2.071257381038e-2 -3.743668144025e-2 3.834694457147e-2 3.636195277135e-2 -1.930840541612e-2 -1.796099851764e-3 -2.862354060346e-2 4.081111327231e-3 2.065480126576e-2 3.357986192894e-2 -3.327786464585e-2 
1.698542539390e-2 3.546685367638e-2 8.439286582676e-2 -2.307404635371e-2 1.375023602881e-2 -3.929027384111e-2 -1.775415234680e-2 -2.203152988894e-2 1.785839404906e-2 3.445036820606e-2 3.490580151222e-3 4.198650177306e-2 2.489524592359e-2 -1.708760440132e-2 -1.227712941449e-2 -1.283551402830e-1 4.373601148919e-2 -3.102186634824e-2 1.478572942918e-2 1.393041134121e-3 -7.936441344511e-2 2.183123541263e-2 -9.913846977339e-3 2.394121935711e-2 -5.547485682729e-2 -3.088062340673e-2 -2.269242707889e-2 -4.869276221702e-2 2.938284033796e-2 -4.846299586253e-2 1.851535633927e-2 5.839473730236e-2 5.129181866601e-2 3.377838192436e-2 1.843636338203e-2 -4.084127081744e-2 2.014727114694e-2 -2.876728104596e-3 1.657904289642e-1 5.749657322714e-2 -6.343961315195e-3 -3.243546570534e-2 -2.433319456609e-2 1.335260242797e-2 2.950521154866e-3 1.255380164834e-1 2.089835930860e-3 -4.644165674935e-2 -3.366375468125e-2 1.087048585076e-2 -9.124534585602e-3 7.747371193017e-3 4.145897617317e-2 6.276863406007e-3 -3.085705613555e-2 
4.465058412850e-2 6.051107798992e-2 1.527091018489e-2 -2.223457750283e-2 5.528270944936e-4 2.066991286141e-2 4.213936339883e-2 -2.491831567055e-2 1.318154677296e-2 6.978698607129e-2 -6.019776061166e-2 9.796427769786e-2 -1.495897210981e-2 -4.669664392827e-2 -1.798569301790e-3 -3.634942145562e-2 1.737004646466e-2 1.396309690046e-2 -1.855660692183e-2 -1.104787910778e-3 -3.042121300878e-2 3.538320349889e-2 2.555507153365e-2 -3.455020213247e-2 1.725261920445e-3 2.959025980502e-2 -2.410698338691e-2 1.591985551944e-3 4.055705618960e-2 2.046828750380e-2 2.160125556501e-3 -4.528449832333e-3 3.732025275730e-2 2.647193499787e-2 -1.279900987735e-2 2.229474514450e-2 -1.384745000505e-2 -2.621929101770e-2 8.374606794763e-2 3.893967898498e-2 -2.201638650421e-3 5.308650075903e-2 6.305196929613e-2 -2.081574049169e-2 -9.051078102182e-3 9.328372204278e-3 -1.019621110075e-2 -2.883806327703e-2 -4.639623149130e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.615809390255e-2 3.287940908347e-2 -2.413627668445e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.657904289642e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.535414038014e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.657904289642e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018436109807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924914638224e-1 5.102141616810e-1 4.601813182529e-1 7.590577157995e-1 4.541828637700e-1 5.066587868538e-1 1.812385313983e-1 4.902241813261e-1 4.937817336715e-2 3.337400917698e-2 4.780314155882e-3 3.065839011826e-2 4.599620008459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019029565463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979101321724e-1 5.066107936173e-1 4.649397603014e-1 7.589358773251e-1 4.555633591854e-1 4.769888691624e-1 1.839348113948e-1 5.117921296572e-1 4.598016211610e-2 2.671523869115e-2 5.198635180330e-3 3.537020366290e-2 4.908959299689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989865265572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864937661540e-1 5.877459295308e-1 3.905386244300e-1 5.871562698207e-1 3.925962196034e-1 5.410860669431e-1 3.016228338099e-1 5.127508419015e-1 5.082029506871e-2 6.325742818257e-2 5.969734607083e-2 5.972870720271e-2 5.637093685397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033948958380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133227621567e-1 4.998304426769e-1 4.609576270641e-1 7.645189563286e-1 4.854559346839e-1 5.038976249561e-1 1.844106159303e-1 4.616916479013e-1 4.893825080256e-2 3.027349448441e-2 9.667353288883e-3 2.566183105128e-2 4.532241705484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014320133783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934612125263e-1 5.100885434878e-1 4.515188857918e-1 7.618720535180e-1 4.611066322403e-1 5.074079265517e-1 1.825182641164e-1 4.855450450665e-1 4.797118406754e-2 3.222764257890e-2 5.241474810241e-3 2.862484848702e-2 4.673642054099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992116339167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955499784567e-1 5.842649861823e-1 3.953350170812e-1 5.909982406585e-1 3.955828646487e-1 4.977078288354e-1 2.917648343881e-1 5.557995421053e-1 5.646374041322e-2 5.719273482294e-2 6.002199532687e-2 6.204400145819e-2 4.939057479014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976748490741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941491750005e-1 5.863898820311e-1 3.956588253598e-1 5.792035849827e-1 3.861252005611e-1 5.067526134742e-1 2.853882717614e-1 5.634380806712e-1 5.295896699945e-2 5.033051770962e-2 6.395023620800e-2 6.300383034143e-2 4.939930564010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019007408202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887865363439e-1 5.114488305733e-1 4.560996111889e-1 7.649135488287e-1 4.628678634718e-1 4.997989763637e-1 1.861792825730e-1 4.848441205914e-1 4.769425505906e-2 3.290081244454e-2 5.972282555299e-3 3.018703579796e-2 4.731425241019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989635546647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765074794327e-1 5.195467185825e-1 4.510325591118e-1 7.544725525293e-1 4.337891068490e-1 5.023712495558e-1 1.778902166842e-1 5.109809738340e-1 4.768971947709e-2 3.193846287647e-2 2.672501448329e-3 3.389753846583e-2 4.684646780026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996549697579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753167382984e-1 5.207742371291e-1 4.417067940730e-1 7.504797214633e-1 4.512137695612e-1 5.053940605902e-1 1.804920228687e-1 5.035744046397e-1 4.653498478108e-2 3.505595429629e-2 3.134169345069e-3 3.435140955737e-2 4.852143097520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007579393940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923347698948e-1 5.117284711565e-1 4.302950380221e-1 7.458506516038e-1 4.741769678565e-1 5.152169235814e-1 1.877767297488e-1 4.846986127764e-1 4.640080207109e-2 3.490408542895e-2 6.337478475547e-3 2.871988182126e-2 4.913898150252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974905502621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913460430156e-1 5.856814968738e-1 3.971536459348e-1 5.725839387701e-1 3.834240861221e-1 5.462113574948e-1 2.944857753596e-1 5.253354940608e-1 4.948465363991e-2 5.848733425357e-2 6.730585254345e-2 5.204464444080e-2 5.136118011147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020157091781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963898950308e-1 5.076686395603e-1 4.602701829653e-1 7.697584382055e-1 4.536769681950e-1 5.016977327530e-1 1.773258160100e-1 4.915734665369e-1 4.862467733307e-2 3.262608707757e-2 3.750152781098e-3 2.986795835776e-2 4.692707697487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019146570071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974875547610e-1 5.070599808989e-1 4.634237669032e-1 7.563458758523e-1 4.590876955393e-1 4.790466469901e-1 1.836572500093e-1 5.106267983576e-1 4.525244798953e-2 2.718134108439e-2 4.819410099519e-3 3.594950369189e-2 4.920829789421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990356663347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886952263999e-1 5.859461261472e-1 3.863053864877e-1 5.922768754379e-1 3.952789526562e-1 5.426522876870e-1 3.003973388216e-1 5.100701441016e-1 5.092110764131e-2 6.230087631759e-2 5.900071380763e-2 5.945552304725e-2 5.705610479424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037359727236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.101839663666e-1 5.012870564344e-1 4.629261446633e-1 7.690976555963e-1 4.822092610092e-1 5.006775181817e-1 1.862861102828e-1 4.641001705374e-1 4.873251491631e-2 3.021443078863e-2 9.487845157239e-3 2.592059871881e-2 4.623645458378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014973123141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952196681917e-1 5.094000875341e-1 4.561021509323e-1 7.617351894688e-1 4.653720585428e-1 5.034410393774e-1 1.800593892560e-1 4.826656555907e-1 4.748386866940e-2 3.291389289074e-2 5.113696684231e-3 2.859870557456e-2 4.686772042851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989727501967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948426812984e-1 5.847314907243e-1 3.878069872862e-1 5.971137405784e-1 3.953954613064e-1 5.026829192025e-1 2.898842860935e-1 5.536988331745e-1 5.751976892175e-2 5.805735980912e-2 5.757168091869e-2 6.082755263619e-2 4.959474001660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976587240009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897535099973e-1 5.879786081502e-1 3.993355495053e-1 5.668404710955e-1 3.863454422122e-1 5.073914036816e-1 2.930346221677e-1 5.647783273780e-1 5.196984246292e-2 4.832490911120e-2 6.781644479913e-2 6.423745047693e-2 4.878065897118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011609843264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873683806485e-1 5.125648021818e-1 4.564525968650e-1 7.523918773585e-1 4.571567963020e-1 5.036543135564e-1 1.919523693650e-1 4.878403074442e-1 4.813648203113e-2 3.125838269817e-2 6.809923840667e-3 2.942407866683e-2 4.659953230569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997395028074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782729652510e-1 5.186855830627e-1 4.489564286271e-1 7.615519726565e-1 4.439154965261e-1 5.049728947738e-1 1.734718470503e-1 5.038206646756e-1 4.803806608812e-2 3.227808672020e-2 1.848189252756e-3 3.471033778588e-2 4.687249560343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999199293663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829625486343e-1 5.162223631656e-1 4.446127925527e-1 7.578322146965e-1 4.520330934225e-1 4.989441620568e-1 1.764190223055e-1 5.050740861234e-1 4.553031746390e-2 3.322188932093e-2 2.709673302242e-3 3.477444107680e-2 4.886268954134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995169823611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768615211504e-1 5.196825371335e-1 4.367186070043e-1 7.498026199489e-1 4.505436889409e-1 5.062086352159e-1 1.798932746858e-1 5.080219685033e-1 4.558254543900e-2 3.359370075946e-2 2.617301527062e-3 3.575715092026e-2 4.988627238242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014671448867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941464954789e-1 5.092493866535e-1 4.450424516505e-1 7.606162718712e-1 4.754200391238e-1 5.092570599002e-1 1.833135826710e-1 4.770471266236e-1 4.731992870246e-2 3.240911613973e-2 6.350139223764e-3 2.748014934590e-2 4.701970148271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013205396156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969891386221e-1 5.083822750614e-1 4.485824278913e-1 7.473389869443e-1 4.681903025835e-1 5.043766943548e-1 1.881185079069e-1 4.883196107143e-1 4.729033141313e-2 3.423659880016e-2 6.008488731367e-3 2.779415840881e-2 4.757787472380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023969911985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967114969492e-1 5.069065600146e-1 4.674240760684e-1 7.713841266746e-1 4.540856614894e-1 4.769089551458e-1 1.784518215757e-1 5.099441820642e-1 4.637577250947e-2 2.638836695293e-2 4.651531723819e-3 3.554946403986e-2 4.918789677687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986362230983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908939391692e-1 5.883076569590e-1 3.870408958444e-1 5.742190476282e-1 4.110117364518e-1 5.455029584565e-1 2.937103316897e-1 5.129492197849e-1 4.874839701770e-2 6.222691540779e-2 6.396008147163e-2 5.438299959724e-2 5.340805150458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974388585354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872547680013e-1 5.907264378291e-1 3.927662567854e-1 5.826983618132e-1 3.787656397061e-1 5.477408273082e-1 2.841752608737e-1 5.302812974940e-1 5.098755561989e-2 5.689845349692e-2 5.916457572859e-2 6.048150292731e-2 5.244764777058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978924513825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941304569029e-1 5.831263787003e-1 3.875567160005e-1 5.856257841883e-1 3.980860768322e-1 5.456050465101e-1 2.918867705629e-1 5.147557533863e-1 4.962240880174e-2 5.904301134685e-2 6.380419509346e-2 5.319851460660e-2 5.248340089297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990147306959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915792856751e-1 5.836525276659e-1 3.984704092736e-1 5.811824074701e-1 3.939669771127e-1 5.361843343433e-1 3.032719148351e-1 5.149751528303e-1 5.119584974173e-2 6.271832209153e-2 6.187187863133e-2 5.718636534483e-2 5.389188194365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035607195610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114871463926e-1 5.011058956865e-1 4.687307499959e-1 7.731118635694e-1 4.672894007901e-1 4.752604882885e-1 1.768525132864e-1 5.008559284363e-1 4.692771430420e-2 2.665285145918e-2 7.694255294605e-3 3.096740802511e-2 4.867098008133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998594522037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745628361253e-1 5.189634937669e-1 4.444701115827e-1 7.524317174832e-1 4.470368753280e-1 4.998393286940e-1 1.840629092734e-1 5.079084084006e-1 4.671853395882e-2 3.464307577075e-2 2.215652433042e-3 3.749461497852e-2 4.824696424115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995395462475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768093417122e-1 5.186500653882e-1 4.497133621214e-1 7.522003024235e-1 4.350162183798e-1 5.022295647174e-1 1.808246170382e-1 5.130793396426e-1 4.744677038231e-2 3.369851988893e-2 2.787442831333e-3 3.567256076865e-2 4.726735718056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013002981884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890610148323e-1 5.123020925527e-1 4.425278199845e-1 7.507672039755e-1 4.699901816735e-1 5.162733500317e-1 1.883520895634e-1 4.792343183979e-1 4.979092390157e-2 3.521454540550e-2 5.720656748665e-3 2.800207926931e-2 4.576670554777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010507202802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905202706033e-1 5.115268085647e-1 4.440464568868e-1 7.562263638474e-1 4.642949445411e-1 5.160356974237e-1 1.843468541985e-1 4.803800106006e-1 5.005465708275e-2 3.410657447999e-2 5.388537466763e-3 2.812621788140e-2 4.545380922472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971692365958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907248531082e-1 5.881497255664e-1 3.867605942432e-1 5.736358880035e-1 3.883733341597e-1 5.504990800203e-1 2.898590525461e-1 5.270399982948e-1 5.008581459720e-2 5.843047091846e-2 6.560821598474e-2 5.157670195798e-2 5.094863655765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997075403398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801186466285e-1 5.165936225852e-1 4.556955468935e-1 7.535265762680e-1 4.448251459315e-1 5.003230988918e-1 1.832836892929e-1 4.971819828012e-1 4.856452089311e-2 3.586631694280e-2 3.402058596452e-3 3.241221353500e-2 4.528198413784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997676770123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777333173224e-1 5.178595009803e-1 4.437750063825e-1 7.613151957069e-1 4.472882123074e-1 5.018831286252e-1 1.771361461660e-1 5.064086775581e-1 4.683901452004e-2 3.305388529721e-2 2.576461085787e-3 3.429805946656e-2 4.751016470440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999214156416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772366745319e-1 5.188846395712e-1 4.412447057535e-1 7.569417276589e-1 4.516959526722e-1 5.067657513935e-1 1.770473009613e-1 5.038115948486e-1 4.675530850421e-2 3.497640286417e-2 2.156859102499e-3 3.370450844224e-2 4.799273011188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996584128143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797848174543e-1 5.176580020537e-1 4.510951845883e-1 7.597559561224e-1 4.391347870572e-1 5.025203183366e-1 1.748017703501e-1 5.071740211136e-1 4.784775916215e-2 3.527917424437e-2 2.097849682855e-3 3.287169140742e-2 4.656279657053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001302104520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822395705405e-1 5.154351195454e-1 4.483925190566e-1 7.678414939039e-1 4.469951062240e-1 4.974905785558e-1 1.719984581929e-1 5.057963996168e-1 4.630216033596e-2 3.540330175083e-2 2.060080889026e-3 3.352530120778e-2 4.782201470072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998215203002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829315883395e-1 5.156293673371e-1 4.475379367533e-1 7.648986841511e-1 4.489598157712e-1 5.090930630317e-1 1.681537470533e-1 4.966580087922e-1 4.861914900533e-2 3.589298242280e-2 1.937512280364e-3 3.252552132006e-2 4.537782674393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999853504505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847185929712e-1 5.147553633845e-1 4.456649117506e-1 7.687227080359e-1 4.508490580716e-1 5.088579197189e-1 1.676686583125e-1 4.949064161346e-1 4.875778880490e-2 3.589986606991e-2 1.679395489995e-3 3.195222830649e-2 4.542059745448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993190917845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768353421030e-1 5.181194799286e-1 4.506777200999e-1 7.499896247828e-1 4.442043165841e-1 5.048120267559e-1 1.855380185855e-1 4.975768196817e-1 4.897095566898e-2 3.569331953898e-2 2.990211449092e-3 3.194466588221e-2 4.583841678409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013109096522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915691308017e-1 5.106275460254e-1 4.748963451418e-1 7.504738643480e-1 4.416044884891e-1 4.692728974901e-1 1.910781185110e-1 5.217368023676e-1 4.588140555084e-2 2.526643586571e-2 6.669456622834e-3 3.552176232607e-2 4.851084298197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999388622760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769548113863e-1 5.185720171143e-1 4.448267404713e-1 7.611714101829e-1 4.455320558031e-1 5.035683642681e-1 1.757218960600e-1 5.067696592230e-1 4.733644505649e-2 3.335640120735e-2 1.965455477828e-3 3.604771254999e-2 4.756565395930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993525104223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792716169461e-1 5.189673578773e-1 4.487252422996e-1 7.459534906570e-1 4.464047230224e-1 4.997521782667e-1 1.828439598044e-1 5.075049059905e-1 4.709617842792e-2 3.257130192908e-2 3.884950291772e-3 3.325970338518e-2 4.728949532454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016733408829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988875583861e-1 5.049531585392e-1 4.909311923861e-1 7.460078257538e-1 4.486434154506e-1 4.549494263447e-1 1.971377332440e-1 5.139163015272e-1 4.538330211216e-2 2.521518574403e-2 8.603776653971e-3 3.468320387290e-2 4.742132881398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994861022757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756900041357e-1 5.195088961589e-1 4.463453159496e-1 7.467475331596e-1 4.399813928618e-1 5.084281093702e-1 1.861876244785e-1 5.047336762270e-1 4.878627481560e-2 3.645863313314e-2 3.031537860745e-3 3.292000529248e-2 4.604201931409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991859610047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758826769422e-1 5.212291362974e-1 4.418053690022e-1 7.501066281488e-1 4.445012240744e-1 5.050614335943e-1 1.784770232986e-1 5.104247085386e-1 4.764627377100e-2 3.256626823271e-2 2.603102776068e-3 3.373535936689e-2 4.782040600369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998517036884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753657299814e-1 5.199408532451e-1 4.504118318832e-1 7.495468418612e-1 4.402385273184e-1 5.006763961970e-1 1.803544524304e-1 5.131629461426e-1 4.711689012263e-2 3.224819667105e-2 2.814766779234e-3 3.883207730243e-2 4.780752694891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025649202874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050504955662e-1 5.005784762502e-1 4.772503487168e-1 7.774885485447e-1 4.519219836770e-1 4.663741378933e-1 1.767622494075e-1 5.082398091872e-1 4.589819040216e-2 2.664913821953e-2 6.304990747211e-3 3.525761459489e-2 4.787321966726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998186299081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757919516485e-1 5.195635570350e-1 4.434357807820e-1 7.566339052386e-1 4.432380990788e-1 5.068832192331e-1 1.795685317538e-1 5.087796665359e-1 4.723766172992e-2 3.449113940540e-2 2.005844550150e-3 3.285557119244e-2 4.770137089693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995012241087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799106937061e-1 5.175389484868e-1 4.443221528721e-1 7.597991287437e-1 4.440594119320e-1 5.060169758083e-1 1.756632792532e-1 5.049952413154e-1 4.786058693530e-2 3.351134937317e-2 2.382911994653e-3 3.224189696004e-2 4.670966370573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002976594294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826723193592e-1 5.155634180372e-1 4.526930388085e-1 7.525252919521e-1 4.445212147535e-1 5.023305384199e-1 1.780790978431e-1 5.059733216148e-1 4.814241089932e-2 3.327278758070e-2 3.069030594365e-3 3.747401508054e-2 4.666010935117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022111952084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034649355064e-1 5.034167966394e-1 4.804404432692e-1 7.594789621559e-1 4.533717258328e-1 4.646103470650e-1 1.861484366206e-1 5.102394490025e-1 4.538213747679e-2 2.553972512260e-2 7.179007784180e-3 3.491383454708e-2 4.792615106164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996840395448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796267690660e-1 5.174706702773e-1 4.485784130253e-1 7.546298642498e-1 4.448616685507e-1 5.056278473907e-1 1.784865411185e-1 5.025566966166e-1 4.833497766646e-2 3.503516217371e-2 2.847670108983e-3 3.245221857358e-2 4.633189663079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993516751164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798232781258e-1 5.183532258431e-1 4.443443779737e-1 7.589074496731e-1 4.451540058940e-1 5.039828386340e-1 1.724629927286e-1 5.081110833073e-1 4.694305802149e-2 3.293293821092e-2 1.971330548548e-3 3.270734066131e-2 4.782283154245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993435048349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777184607414e-1 5.191742273784e-1 4.475229223486e-1 7.520832046100e-1 4.441250606357e-1 5.005160051418e-1 1.801434028874e-1 5.076787398116e-1 4.743537234851e-2 3.273674068768e-2 3.438897967425e-3 3.387724580878e-2 4.698476798161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995378112562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762386049143e-1 5.183852420820e-1 4.554544185917e-1 7.478138767883e-1 4.454681183942e-1 4.979287280135e-1 1.881692155946e-1 4.988494633231e-1 4.845232267093e-2 3.571715464215e-2 4.490735947020e-3 3.298837396132e-2 4.542185763938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011215606986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907474423595e-1 5.106403120190e-1 4.710214188181e-1 7.613735695641e-1 4.433164522663e-1 4.697076113463e-1 1.843980618636e-1 5.187799762014e-1 4.587108977153e-2 2.601037651842e-2 6.130386329217e-3 3.472312559907e-2 4.849578432936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996618746234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775634222775e-1 5.187989406122e-1 4.440676760423e-1 7.526975806615e-1 4.486252927653e-1 5.082394818958e-1 1.782916407761e-1 5.027755979526e-1 4.796872023495e-2 3.441812077444e-2 2.659407921468e-3 3.406407520945e-2 4.644878911060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997483574302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794022605227e-1 5.179441566572e-1 4.448041114130e-1 7.659267707451e-1 4.487060718850e-1 5.070317687140e-1 1.710250778848e-1 5.001172155419e-1 4.838822156393e-2 3.391722939837e-2 1.869124472932e-3 3.194176962663e-2 4.640979587643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001117150172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763595211297e-1 5.193005714226e-1 4.521620985931e-1 7.574356000352e-1 4.451068800124e-1 4.945163831433e-1 1.814761929314e-1 5.072943746484e-1 4.618282196612e-2 3.556798231272e-2 3.086054180805e-3 3.445686904832e-2 4.817180074825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002577387744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817804012434e-1 5.158799782699e-1 4.461403096957e-1 7.598640205343e-1 4.512328021308e-1 4.987062697994e-1 1.764530658554e-1 5.055038720808e-1 4.647305244743e-2 3.371430836693e-2 2.613916128056e-3 3.625157654196e-2 4.796381464996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994113762091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756626085060e-1 5.199276295270e-1 4.427373999154e-1 7.499047626517e-1 4.386938544387e-1 5.098837452901e-1 1.810479028880e-1 5.082511051868e-1 4.850057240839e-2 3.437217785358e-2 2.379075078940e-3 3.603260197461e-2 4.672032637187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016293340941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941395077056e-1 5.096179967469e-1 4.399991481580e-1 7.569370809745e-1 4.767713778188e-1 5.121415282989e-1 1.871162723070e-1 4.776300032088e-1 4.791155181348e-2 3.419387425152e-2 6.006509726054e-3 2.676442835651e-2 4.706406157504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983152791256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885656779740e-1 5.877412712264e-1 3.827101941341e-1 5.774262101199e-1 3.986681392524e-1 5.506723641117e-1 2.971919116595e-1 5.177432381501e-1 5.023849103770e-2 6.179773195682e-2 6.387546318151e-2 5.327332366663e-2 5.324877478480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017012332227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885640590487e-1 5.120781076680e-1 4.733086653892e-1 7.597921621574e-1 4.447046754997e-1 4.721197865946e-1 1.852890214129e-1 5.162735627014e-1 4.594271121479e-2 2.549958464056e-2 5.945229964850e-3 3.884705452409e-2 4.864771141083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014819351244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897982173956e-1 5.129003715296e-1 4.737836906271e-1 7.595854998308e-1 4.341410222555e-1 4.736637550222e-1 1.785214597465e-1 5.268126128996e-1 4.648158685638e-2 2.597736475543e-2 4.680926665329e-3 3.924359109660e-2 4.922925256367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979729491709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885723322523e-1 5.874943826160e-1 3.869139572601e-1 5.843938734206e-1 3.834562419317e-1 5.488471640262e-1 2.938140899098e-1 5.246546582863e-1 5.146068751849e-2 5.919819181244e-2 6.171808433358e-2 5.562452190423e-2 5.358130643696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014423897900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951229194223e-1 5.079712973903e-1 4.397594590107e-1 7.588085069814e-1 4.692804011708e-1 5.123235689019e-1 1.869137609794e-1 4.832441723496e-1 4.741929275399e-2 3.359894665363e-2 5.611993885548e-3 2.725796340528e-2 4.711161499534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011141764300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912958195649e-1 5.094317308771e-1 4.575171326999e-1 7.607592329546e-1 4.442855354099e-1 5.045419339641e-1 1.845648940613e-1 4.964266509421e-1 4.900913518233e-2 3.183453904898e-2 5.892850311293e-3 2.937866811003e-2 4.620364117350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996056943169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751310017498e-1 5.205557959062e-1 4.366476771028e-1 7.531607508547e-1 4.522134236180e-1 5.084626828525e-1 1.769290053928e-1 5.075580201322e-1 4.635226400609e-2 3.396254677225e-2 2.259772217106e-3 3.395792955073e-2 4.886607301366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994791595845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763504744529e-1 5.190957380411e-1 4.364683106070e-1 7.574344704018e-1 4.536441423691e-1 5.081330265339e-1 1.759209110794e-1 5.037433146699e-1 4.604138776734e-2 3.397760692012e-2 2.562646398072e-3 3.294263742811e-2 4.847692917628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017299329399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969349585163e-1 5.089705566027e-1 4.641746838823e-1 7.551380741540e-1 4.490704825979e-1 5.095280011053e-1 1.814114461536e-1 4.885468381467e-1 5.020467265463e-2 3.454080676500e-2 4.673620744207e-3 2.833030317864e-2 4.577488489818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034449751926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088738678516e-1 5.056764579249e-1 4.654780112309e-1 7.581184780467e-1 4.918359280012e-1 5.026630743196e-1 1.819730668072e-1 4.582748426522e-1 4.927694407791e-2 3.016991668404e-2 1.129403387312e-2 2.483065598718e-2 4.598447446918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976513834417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878956749531e-1 5.908059623127e-1 3.888567427556e-1 5.704055009166e-1 3.950426022489e-1 5.208812784699e-1 2.846520551247e-1 5.591634089201e-1 5.300017646499e-2 5.078408997777e-2 6.361095319915e-2 6.233461265244e-2 4.908077642081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995554616652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956020557748e-1 5.857303457776e-1 3.937612454494e-1 5.858320614841e-1 3.989102814928e-1 5.095536106860e-1 2.940910703903e-1 5.471749030523e-1 5.703719428145e-2 5.881507984768e-2 5.874759628298e-2 6.189018563473e-2 4.840898649747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024277401993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003405118174e-1 5.073854355187e-1 4.641436629457e-1 7.528068116939e-1 4.584873543970e-1 5.035478645163e-1 1.840364635247e-1 4.883902893072e-1 4.959670248959e-2 3.370056269968e-2 4.990288663834e-3 2.983046478503e-2 4.702098963380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988415395977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969328277333e-1 5.826658764314e-1 3.969665886456e-1 5.968724029913e-1 3.798014754077e-1 5.386136382820e-1 2.933073003851e-1 5.244652689520e-1 5.203141176819e-2 5.701666650140e-2 5.631504151371e-2 5.872276298923e-2 5.470413437590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976306111044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845264153622e-1 5.912994403965e-1 3.851188808101e-1 5.503172800665e-1 4.103020598069e-1 5.471970475327e-1 3.056141176700e-1 5.166092505457e-1 4.718902311789e-2 6.326465136129e-2 6.918468072906e-2 5.246021132874e-2 5.322305231670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021866193840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003048566266e-1 5.047538040920e-1 4.702160876132e-1 7.601958596373e-1 4.530228975347e-1 4.740752426961e-1 1.858637912399e-1 5.103009091625e-1 4.604814653737e-2 2.610557996552e-2 6.339849976576e-3 3.571567375699e-2 4.892349500093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993569222479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780715933786e-1 5.179013091252e-1 4.560689837901e-1 7.522014670527e-1 4.418943533851e-1 4.943101779452e-1 1.819748361831e-1 5.061197155863e-1 4.764208923697e-2 3.078826597363e-2 3.831610606797e-3 3.627056755289e-2 4.649425266251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977614589871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860282715329e-1 5.913013226958e-1 3.812321860351e-1 5.653901285976e-1 4.138696063735e-1 5.502568851285e-1 2.902382610019e-1 5.200917189522e-1 4.727970261557e-2 6.145750675115e-2 6.576359787748e-2 5.066438773187e-2 5.404101457730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996259001782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004994945617e-1 5.809641160111e-1 4.011298552663e-1 5.915121485047e-1 3.922832522844e-1 5.334502456857e-1 2.961410479562e-1 5.183436061525e-1 5.125994071782e-2 5.793032115364e-2 5.975885125366e-2 5.875053192361e-2 5.423559031113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019198973631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004596082552e-1 5.045257341235e-1 4.963561353725e-1 7.499118622756e-1 4.498055438455e-1 4.482971101604e-1 1.945494470019e-1 5.145513586283e-1 4.502481100463e-2 2.409563280663e-2 8.396230900720e-3 3.574641361864e-2 4.747908563731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995708890103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834106711686e-1 5.167713543931e-1 4.494635741190e-1 7.525646792947e-1 4.494260709924e-1 4.969862951601e-1 1.789957088773e-1 5.047204929933e-1 4.692792620339e-2 3.198311256728e-2 3.489824498102e-3 3.373531381134e-2 4.723386602385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974605617254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825293434923e-1 5.929997479889e-1 3.922890944592e-1 5.652399915738e-1 3.924760192093e-1 5.456004977623e-1 2.958615865969e-1 5.280214809862e-1 4.839173195677e-2 5.907402269220e-2 6.599723333703e-2 5.331789486915e-2 5.280697232980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028937925227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015472087147e-1 5.089440098707e-1 4.412621402346e-1 7.646554287581e-1 5.070336979977e-1 5.141545591529e-1 1.786610633106e-1 4.524999719153e-1 4.845094940209e-2 3.135560324872e-2 1.053702010129e-2 2.368612048087e-2 4.615015203929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993798766916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786179613031e-1 5.174666918702e-1 4.547797903847e-1 7.439637902808e-1 4.398134411678e-1 5.050054859818e-1 1.886908021265e-1 4.990758580291e-1 4.957026607909e-2 3.549033070570e-2 3.540933567412e-3 3.256809101043e-2 4.521532440975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990249763952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766829760506e-1 5.195071907087e-1 4.462682918432e-1 7.507787099037e-1 4.435666252212e-1 5.046721779974e-1 1.789302986979e-1 5.059094765164e-1 4.769356320795e-2 3.322905872515e-2 3.157008585809e-3 3.324219890352e-2 4.661218759072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035559587955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141602055172e-1 4.990163507108e-1 4.643771267797e-1 7.564549604682e-1 4.815361380581e-1 4.983919795880e-1 1.942583346300e-1 4.669380601666e-1 4.858949789260e-2 2.825238464714e-2 1.136012119975e-2 2.696724904213e-2 4.525717925494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983397659856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.814927500551e-1 5.895899109721e-1 3.926235928847e-1 5.783339685048e-1 3.910363940302e-1 5.390824466588e-1 3.048184262709e-1 5.177447869313e-1 5.055938893549e-2 6.177787419265e-2 6.088250356258e-2 5.955170657125e-2 5.590391028644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020972473205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031461845854e-1 5.043824623460e-1 4.755612527272e-1 7.535774935515e-1 4.550454660268e-1 4.681824401567e-1 1.893918491487e-1 5.092462861977e-1 4.570166777624e-2 2.587611853691e-2 6.743560077333e-3 3.561455386348e-2 4.850313821077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018211236884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983608843413e-1 5.057733955799e-1 4.686292234135e-1 7.545399151323e-1 4.503737515801e-1 4.900473061910e-1 1.940882732828e-1 4.942243266887e-1 4.789833356681e-2 3.026101581528e-2 7.022808371818e-3 3.116320806214e-2 4.582879485869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011508363202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920514324012e-1 5.092756874029e-1 4.583255083000e-1 7.548347538975e-1 4.463484726695e-1 4.968130678609e-1 1.935300672418e-1 4.968148275494e-1 4.807048521966e-2 3.104971989703e-2 6.926598219700e-3 3.115234997460e-2 4.631539256795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990818127562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941410812114e-1 5.820939782939e-1 3.903454626966e-1 5.911114474555e-1 3.978908170306e-1 4.851003204022e-1 2.967227642733e-1 5.656123109185e-1 5.463561568355e-2 5.257488769356e-2 6.339640959254e-2 6.519061546243e-2 5.200241684775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993636702618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039789395593e-1 5.784477551018e-1 4.012441849281e-1 5.901317038468e-1 4.038964375928e-1 4.769200050911e-1 2.979516764912e-1 5.564881825085e-1 5.433470374876e-2 5.109994597540e-2 6.422783120773e-2 6.446693895503e-2 5.044839761183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008683202760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905174158568e-1 5.110000239317e-1 4.568513466403e-1 7.531226192980e-1 4.442870476936e-1 4.996577637502e-1 1.927965280085e-1 4.959180285449e-1 4.878483371665e-2 3.247817165914e-2 6.240461844597e-3 3.088186751577e-2 4.614709429949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016973948427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894800179276e-1 5.116587145689e-1 4.647657182006e-1 7.609038935231e-1 4.426658131889e-1 4.811801537670e-1 1.826315862387e-1 5.211607164977e-1 4.646048178100e-2 2.628178582831e-2 4.672700993972e-3 3.603550790391e-2 4.907685800710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998530338183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764975130581e-1 5.199409902766e-1 4.332295472799e-1 7.567978856133e-1 4.477615163800e-1 5.105948479884e-1 1.784569204548e-1 5.076511160385e-1 4.710540461919e-2 3.410295881372e-2 2.373712404941e-3 3.542534123861e-2 4.859258401701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994785193781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758238686424e-1 5.204532178138e-1 4.448767938082e-1 7.506934244056e-1 4.429562070132e-1 5.010838319203e-1 1.814574543467e-1 5.099832174909e-1 4.668756916880e-2 3.379142770285e-2 3.325316236319e-3 3.506226027345e-2 4.859060495899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016171075932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933094555898e-1 5.096596780366e-1 4.652470752676e-1 7.605673479788e-1 4.433689140200e-1 4.813178224452e-1 1.814546668477e-1 5.192625106918e-1 4.626350199888e-2 2.637324471140e-2 4.760588189474e-3 3.570839385274e-2 4.887787630214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995194685566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734748970793e-1 5.215623043372e-1 4.455608227281e-1 7.522216801597e-1 4.416660379256e-1 5.099247016680e-1 1.781200327110e-1 5.073872249045e-1 4.842737545791e-2 3.427245576085e-2 2.234864832366e-3 3.344717564954e-2 4.689511235211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992656231245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759815298450e-1 5.198663028039e-1 4.469958734998e-1 7.526996688731e-1 4.352492711193e-1 5.027875292296e-1 1.780631435354e-1 5.160315662781e-1 4.758872929989e-2 3.306805426911e-2 2.396498333733e-3 3.435446328558e-2 4.757360087286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996938507598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771316531214e-1 5.183872458929e-1 4.460987882885e-1 7.615026321300e-1 4.417470443983e-1 5.038197441020e-1 1.744574038369e-1 5.091200384540e-1 4.710316378880e-2 3.308775670868e-2 1.833471974043e-3 3.507217008992e-2 4.757739481246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998122004415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801362506208e-1 5.175110481701e-1 4.449295869928e-1 7.624627868075e-1 4.436704080146e-1 5.062312736384e-1 1.718267579637e-1 5.079880695056e-1 4.695502768498e-2 3.281308222360e-2 1.700323120639e-3 3.424271099145e-2 4.765467868071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020290358935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966489493771e-1 5.077240480411e-1 4.662501791876e-1 7.632292774657e-1 4.509257759540e-1 5.032140051275e-1 1.791489246370e-1 4.885241766649e-1 5.021692851497e-2 3.500651158100e-2 4.931771948585e-3 2.867766715188e-2 4.579214328354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993164689392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744822346805e-1 5.198867692827e-1 4.367619357072e-1 7.528421432178e-1 4.514708835117e-1 5.113444315623e-1 1.815420220283e-1 4.997259895244e-1 4.728245656357e-2 3.549805270510e-2 2.934909809596e-3 3.196040044533e-2 4.743246035376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017038897312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960215607384e-1 5.072828275841e-1 4.535159957630e-1 7.467624192306e-1 4.784590951081e-1 5.076990620594e-1 1.943924236297e-1 4.711396872944e-1 4.752863345661e-2 3.234284003987e-2 7.562822037315e-3 2.830687744999e-2 4.602465292074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996358380226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023829245000e-1 5.796158436200e-1 3.973404825327e-1 6.020270461774e-1 3.918920768872e-1 5.076884006067e-1 2.917649781209e-1 5.431944259325e-1 5.823715011262e-2 6.126604573504e-2 5.590335915718e-2 5.571304927898e-2 4.933259756481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019305269485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907044525182e-1 5.133306810387e-1 4.703610121669e-1 7.529406944318e-1 4.693944949978e-1 4.946285268555e-1 1.872963899005e-1 4.781759325894e-1 4.819315048108e-2 3.352017351237e-2 7.348786902461e-3 2.688633301872e-2 4.652464107103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977543380965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909741666313e-1 5.890898951074e-1 4.171529264493e-1 5.549796426374e-1 3.897648220063e-1 5.059193219499e-1 2.957953131020e-1 5.552044684065e-1 5.168674845141e-2 4.747423140335e-2 6.888411359793e-2 6.433242753500e-2 4.628530368725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993694515278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984392971449e-1 5.813085064736e-1 3.917125169967e-1 6.014257373952e-1 3.925327564465e-1 5.141198640064e-1 2.916862580857e-1 5.419620101512e-1 5.907727425477e-2 6.301727357978e-2 5.426806855603e-2 5.474271916032e-2 4.940223302661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017271827990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973649627642e-1 5.061883540665e-1 4.549602139814e-1 7.506475207669e-1 4.830526741409e-1 5.067353705545e-1 1.923031679531e-1 4.649685137013e-1 4.752813695059e-2 3.315325455443e-2 7.691432036985e-3 2.725807657576e-2 4.542014994364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994075590958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821345490153e-1 5.170014333321e-1 4.507468382331e-1 7.598654041556e-1 4.424698695839e-1 5.002942437688e-1 1.726835888934e-1 5.079417218083e-1 4.723473927120e-2 3.159275481930e-2 2.274825825821e-3 3.250434547766e-2 4.733127677353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991496690992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768762010500e-1 5.192937992832e-1 4.380516341409e-1 7.502611401554e-1 4.494759913730e-1 5.074999526527e-1 1.819789289177e-1 5.040757649355e-1 4.612263472154e-2 3.296077613540e-2 2.968186258657e-3 3.326241007682e-2 4.866927129149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995172971568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793603124463e-1 5.189620443930e-1 4.408839962814e-1 7.495727008855e-1 4.544267289991e-1 5.049296271986e-1 1.803844190243e-1 5.024264650164e-1 4.574359321358e-2 3.317993913545e-2 3.586157073590e-3 3.311937118748e-2 4.859761671289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994801857525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773536773213e-1 5.187409496533e-1 4.488922810186e-1 7.549025263152e-1 4.380145228926e-1 5.076979896963e-1 1.774472268018e-1 5.069367935382e-1 4.828612510825e-2 3.346359614469e-2 2.679889760628e-3 3.359501761954e-2 4.679126165421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994486928818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833415731558e-1 5.162205930966e-1 4.485906331894e-1 7.622629349944e-1 4.479309622297e-1 4.986362403846e-1 1.713143570045e-1 5.049576704592e-1 4.654022420238e-2 3.242892535904e-2 2.142491075862e-3 3.240428220289e-2 4.771604146345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995780920807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810404838225e-1 5.174270678550e-1 4.451063767472e-1 7.590476860628e-1 4.476876154098e-1 5.068883876583e-1 1.732891874841e-1 5.042299478687e-1 4.733513964355e-2 3.219125501215e-2 1.860681218344e-3 3.237119820761e-2 4.730589381752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994695541323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800167654909e-1 5.172647228636e-1 4.495475426451e-1 7.546536249646e-1 4.465282961216e-1 5.018984923841e-1 1.795773804750e-1 5.019179289074e-1 4.765466737504e-2 3.229943524306e-2 3.133810926032e-3 3.363726675058e-2 4.656560717544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018885792985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000297021898e-1 5.060263685724e-1 4.792762873003e-1 7.524506771865e-1 4.487329125015e-1 4.662602626962e-1 1.882127309821e-1 5.153890061623e-1 4.552943885595e-2 2.517337208838e-2 6.503723452241e-3 3.664063350662e-2 4.866067749127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995893232943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783177001777e-1 5.189380189082e-1 4.438842913004e-1 7.552467680080e-1 4.481200313752e-1 5.062244242322e-1 1.777168498152e-1 5.028402885729e-1 4.809676867680e-2 3.356609191947e-2 2.643700904307e-3 3.361291567359e-2 4.668538337901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995030011978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805058697887e-1 5.173447220559e-1 4.505464484371e-1 7.559116760046e-1 4.420459512314e-1 5.019752407031e-1 1.777467883643e-1 5.048747551844e-1 4.793074225035e-2 3.344113954297e-2 2.914146137165e-3 3.316410868636e-2 4.662842359197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019724118086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992642057041e-1 5.067992514026e-1 4.534184975128e-1 7.547686521434e-1 4.778383065958e-1 5.000466495236e-1 1.872617835729e-1 4.783317563565e-1 4.713829766290e-2 3.272489043068e-2 6.319592836433e-3 2.884557499200e-2 4.696665935259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993085595328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934543801271e-1 5.855944437485e-1 3.902693024226e-1 5.908413193368e-1 4.044214621883e-1 5.378765683213e-1 2.925198995068e-1 5.141423033557e-1 4.985424451805e-2 6.291563864546e-2 5.703262964846e-2 5.780620664895e-2 5.635719686025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997180189329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745541049486e-1 5.206445036690e-1 4.506948131476e-1 7.581375646098e-1 4.432624981649e-1 4.977478552230e-1 1.797918729339e-1 5.058307841488e-1 4.763365415629e-2 3.413202194315e-2 2.304548393090e-3 3.517226260261e-2 4.727370538799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009644002962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872695317681e-1 5.144508303528e-1 4.762426097580e-1 7.554504479848e-1 4.443061261919e-1 4.666023523307e-1 1.843000480728e-1 5.193796994064e-1 4.578524794289e-2 2.498647484389e-2 6.509668797158e-3 3.552947715166e-2 4.883148836065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971631398302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939799912062e-1 5.883040979847e-1 4.003540223545e-1 5.680573042592e-1 3.865571945560e-1 5.445241427659e-1 2.847496037750e-1 5.283390886760e-1 4.984351622090e-2 5.551348016827e-2 6.514367913401e-2 5.590823685475e-2 5.035704034673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037529030525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152615431246e-1 4.978241655801e-1 4.743841367169e-1 7.725523745321e-1 4.713227375184e-1 4.696788855087e-1 1.809755016034e-1 4.952074969157e-1 4.640706122482e-2 2.660661138612e-2 9.285921138058e-3 2.962064650800e-2 4.840194876803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022212392265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928965497393e-1 5.104104831036e-1 4.481472699082e-1 7.677584158557e-1 4.702491818772e-1 5.013635879933e-1 1.768559034161e-1 4.883881281261e-1 4.722165140430e-2 3.678048611944e-2 5.074174544938e-3 2.893090959063e-2 4.813565058607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005788847399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817473662321e-1 5.146330573752e-1 4.442956445598e-1 7.712242762969e-1 4.529656284421e-1 5.012153374944e-1 1.740018632714e-1 4.996502162855e-1 4.650928095890e-2 3.434884682202e-2 1.824642501184e-3 3.570759903571e-2 4.766508812356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999867339335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773064184106e-1 5.177085573387e-1 4.470658565248e-1 7.510093128362e-1 4.502016534682e-1 4.991342723726e-1 1.843407609377e-1 5.045837585932e-1 4.684011689221e-2 3.495132242995e-2 2.913956900744e-3 3.613540282415e-2 4.767594980548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993527512111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766156620125e-1 5.200299251211e-1 4.456575295517e-1 7.505035752032e-1 4.423835789350e-1 5.099082212851e-1 1.797976560786e-1 5.025496383638e-1 4.905595050917e-2 3.369918739583e-2 2.461092594936e-3 3.461530711999e-2 4.625018793994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985793154532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883109207411e-1 5.871665197162e-1 3.853971433487e-1 5.895818120413e-1 3.891691672606e-1 5.488105295445e-1 2.903687378689e-1 5.232633691057e-1 5.068181286381e-2 6.121375471186e-2 6.040930187296e-2 5.697699790606e-2 5.444308755028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980473622284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928674104475e-1 5.861823776565e-1 3.894624513436e-1 5.796222937160e-1 3.944128734593e-1 5.470120734011e-1 2.898033931133e-1 5.212334460749e-1 5.013699869424e-2 5.938849242384e-2 6.320491858278e-2 5.491845994771e-2 5.222843342302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013896061840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910478057972e-1 5.118611881631e-1 4.694260785603e-1 7.621444411365e-1 4.419537315854e-1 4.728553726253e-1 1.806295092876e-1 5.223776479953e-1 4.638432677162e-2 2.577262250979e-2 5.038103341384e-3 3.532990786730e-2 4.907532619897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996763896294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768015272245e-1 5.189698343901e-1 4.461811948586e-1 7.532310584552e-1 4.442123228626e-1 5.067319214246e-1 1.792273037234e-1 5.068109770518e-1 4.795736974657e-2 3.336547108699e-2 2.387230500760e-3 3.406012843333e-2 4.682755653562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997796423287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788985776054e-1 5.183977356244e-1 4.417817360906e-1 7.588853901892e-1 4.447870065070e-1 5.078714959167e-1 1.753826500173e-1 5.080786243194e-1 4.718037602820e-2 3.312867835255e-2 1.861130809962e-3 3.349519008476e-2 4.804783174198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012832467027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915691921157e-1 5.105694119033e-1 4.404732519798e-1 7.567485804146e-1 4.709757644818e-1 5.142028143813e-1 1.834200781003e-1 4.836520410699e-1 4.794989019939e-2 3.352882108295e-2 5.144426109732e-3 2.755828781473e-2 4.703990737337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994862379570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770151480822e-1 5.196448570707e-1 4.475575639180e-1 7.536645790190e-1 4.405501580819e-1 5.096944610645e-1 1.768162304245e-1 5.051507979150e-1 4.860494155957e-2 3.383464633163e-2 2.456531766741e-3 3.337334682932e-2 4.649911750657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993535891687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797772002758e-1 5.184609670297e-1 4.392780630348e-1 7.513525084302e-1 4.501209269428e-1 5.058718459819e-1 1.789677087854e-1 5.056912333803e-1 4.581313908432e-2 3.327791050691e-2 3.107134986665e-3 3.296283153677e-2 4.885442171176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980282341025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936003755815e-1 5.848413326370e-1 4.218689926714e-1 5.618841392997e-1 3.932566128690e-1 4.966899112085e-1 2.957003885593e-1 5.540251468156e-1 5.178975819657e-2 4.757053175975e-2 6.876805727259e-2 6.341694990689e-2 4.687014424703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017006036964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950513759545e-1 5.098979386488e-1 4.623234161878e-1 7.528814643136e-1 4.665155886421e-1 5.005551569771e-1 1.863087839155e-1 4.820507054481e-1 4.752818977517e-2 3.220843381819e-2 6.978472848646e-3 2.815100909702e-2 4.655550133738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998152372799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754141640943e-1 5.198619977143e-1 4.431268569321e-1 7.587160132856e-1 4.439647166253e-1 5.080114618440e-1 1.758089643512e-1 5.087936108829e-1 4.768615772360e-2 3.475924596959e-2 1.692995493937e-3 3.267380507634e-2 4.764238280594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001390307247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803377371788e-1 5.160872661658e-1 4.480164745503e-1 7.647734805142e-1 4.429813785845e-1 5.051227184282e-1 1.757657447049e-1 5.036289204167e-1 4.817710722279e-2 3.539754740248e-2 2.074839067802e-3 3.276863002640e-2 4.625846298414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996528988216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767510760307e-1 5.187661980624e-1 4.381419065120e-1 7.541336796213e-1 4.505047597913e-1 5.126211729132e-1 1.795608315791e-1 4.999405056567e-1 4.770566712084e-2 3.605858981317e-2 2.712846874326e-3 3.255357185581e-2 4.707818238548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018014941431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973005487072e-1 5.063740714356e-1 4.648854580401e-1 7.672687515622e-1 4.508145543624e-1 5.021315475651e-1 1.792067116674e-1 4.869707664716e-1 4.943904383210e-2 3.346586523708e-2 5.652770403396e-3 2.908983493055e-2 4.541501721641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003187253279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818312618486e-1 5.164656701676e-1 4.507703425549e-1 7.613451021923e-1 4.416651896290e-1 5.084155937917e-1 1.738848629979e-1 5.025312462672e-1 4.945602652673e-2 3.662944142670e-2 1.962330071390e-3 3.283213506503e-2 4.539805073946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998106193495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764689688729e-1 5.193066270330e-1 4.449580178122e-1 7.600408993766e-1 4.488136443073e-1 5.040903416626e-1 1.735360779830e-1 5.057407583309e-1 4.719581764774e-2 3.597219694103e-2 1.787731950803e-3 3.256677218511e-2 4.762833939187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013272509572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929816912595e-1 5.100320422824e-1 4.425267362475e-1 7.503622388447e-1 4.737563022502e-1 5.121008897767e-1 1.872075376473e-1 4.819963868606e-1 4.770588144223e-2 3.383549880344e-2 6.161429905934e-3 2.750276129784e-2 4.710311295329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998780344882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794570213653e-1 5.176956014610e-1 4.400181759144e-1 7.601633171747e-1 4.463601980715e-1 5.082444893318e-1 1.752879140970e-1 5.072344916573e-1 4.687674952895e-2 3.371259675412e-2 1.891647975280e-3 3.361343677434e-2 4.822470477630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997453971009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791245325610e-1 5.176556687389e-1 4.416722744068e-1 7.613154667936e-1 4.463849874837e-1 5.068802617528e-1 1.735384199906e-1 5.075169533447e-1 4.712773577850e-2 3.355835868697e-2 1.740454508087e-3 3.321648800722e-2 4.772236895642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998363900067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794850759658e-1 5.175784777814e-1 4.429696057820e-1 7.580122763055e-1 4.422377688013e-1 5.079190595650e-1 1.771485224433e-1 5.089596507841e-1 4.787975720643e-2 3.275697017775e-2 2.066585278295e-3 3.421869238428e-2 4.713145759211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987635915297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920577844667e-1 5.852602194669e-1 4.022065925038e-1 5.884313922522e-1 3.887567278688e-1 5.364882290974e-1 2.922741399014e-1 5.207058878432e-1 5.067427361064e-2 5.901580009421e-2 5.947366979971e-2 5.874642682951e-2 5.354477156284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977621671920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887294660111e-1 5.870297254608e-1 3.835812912497e-1 5.775542131924e-1 4.002628496412e-1 5.505626677951e-1 2.909850488868e-1 5.199682668557e-1 4.874123308071e-2 6.113310998007e-2 6.394918075635e-2 5.231077870449e-2 5.281384030541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016714588012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938580104132e-1 5.086990948450e-1 4.653760682347e-1 7.647411255765e-1 4.473288653606e-1 4.784585469096e-1 1.799780923869e-1 5.172085770528e-1 4.650042618953e-2 2.646109892125e-2 4.737165295522e-3 3.434980102138e-2 4.901771580521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995120213403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759482454837e-1 5.195342837184e-1 4.494053669802e-1 7.533422694998e-1 4.401597062288e-1 5.018002520085e-1 1.782722159330e-1 5.098999570406e-1 4.772028896261e-2 3.513984019919e-2 2.214883750464e-3 3.457783939797e-2 4.710506420001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022735955797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002543852655e-1 5.060274909339e-1 4.592542745285e-1 7.653482720805e-1 4.556315363222e-1 4.829857698768e-1 1.762911106464e-1 5.127265670564e-1 4.638721670316e-2 2.723170649094e-2 3.396450254461e-3 3.701469738401e-2 5.018647825374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015909901936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974097857543e-1 5.081730384361e-1 4.418726921817e-1 7.623313714733e-1 4.686758889305e-1 5.118884805299e-1 1.777989842036e-1 4.851754667692e-1 4.862785470190e-2 3.362050539283e-2 4.012895248395e-3 2.920739729722e-2 4.711554101699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998256032303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788742439021e-1 5.176805426448e-1 4.504045079403e-1 7.612696648968e-1 4.403812022945e-1 5.049836805617e-1 1.767634165974e-1 5.040030451940e-1 4.846239599004e-2 3.403345699274e-2 2.375190907489e-3 3.289703204129e-2 4.612765234004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998123288749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792571720085e-1 5.176554161039e-1 4.409818849089e-1 7.624007503000e-1 4.487748551745e-1 5.054331187066e-1 1.725984689275e-1 5.072841411475e-1 4.679821174817e-2 3.453976836861e-2 1.791316811486e-3 3.258017094705e-2 4.802801359692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985839091766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845974808521e-1 5.879355999615e-1 4.010790480283e-1 5.830516404102e-1 3.858823109618e-1 5.362777662900e-1 2.998008518514e-1 5.214355349798e-1 5.118630032153e-2 6.041466462971e-2 6.108931204534e-2 5.928530107190e-2 5.380328036185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013500031164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946596413587e-1 5.092181834133e-1 4.489744266992e-1 7.534525476846e-1 4.667076111146e-1 5.048762904953e-1 1.841524126429e-1 4.887379880223e-1 4.750658730608e-2 3.286625264034e-2 5.211361687486e-3 2.956683078449e-2 4.756989731493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992360046772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763953770628e-1 5.199226714232e-1 4.428050206978e-1 7.529219371147e-1 4.437066957955e-1 5.079218633328e-1 1.792112629858e-1 5.061125067847e-1 4.799569190125e-2 3.313880023242e-2 2.627162898515e-3 3.271357841687e-2 4.688747812581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992498309391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774503307177e-1 5.185864937519e-1 4.510873533259e-1 7.536485563707e-1 4.372045301078e-1 5.006417657246e-1 1.799110875010e-1 5.110708768237e-1 4.775442840602e-2 3.220616624792e-2 2.795514666336e-3 3.339129036602e-2 4.674991538181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015641025463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959341781258e-1 5.083977692661e-1 4.439845222786e-1 7.519856328946e-1 4.746846908380e-1 5.093577322168e-1 1.877024570884e-1 4.818840471573e-1 4.736985213800e-2 3.337177500860e-2 6.502841640245e-3 2.734296497218e-2 4.712256183810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977041190242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874195920296e-1 5.870468749407e-1 3.851774092781e-1 5.728243923127e-1 4.035396830482e-1 5.480050463891e-1 2.961928779677e-1 5.175358017870e-1 4.884358405655e-2 6.079918267770e-2 6.484679286907e-2 5.271477209771e-2 5.209518078771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015790234176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937506702987e-1 5.095197526643e-1 4.679194978483e-1 7.591127223029e-1 4.457456691641e-1 4.781436751627e-1 1.806903012185e-1 5.188343043216e-1 4.650768835640e-2 2.628107872645e-2 5.067867393775e-3 3.548045039630e-2 4.873655632140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997407360305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782761921825e-1 5.187318542073e-1 4.429764412255e-1 7.564566069505e-1 4.422931035067e-1 5.081515291910e-1 1.785213753712e-1 5.056514233141e-1 4.832757862690e-2 3.371651100393e-2 2.400047755364e-3 3.487163485603e-2 4.703306211421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993930950244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767341770176e-1 5.194189281546e-1 4.428203361898e-1 7.574789333804e-1 4.434335594085e-1 5.098551109426e-1 1.743174524585e-1 5.079275629163e-1 4.765994701073e-2 3.242415007843e-2 1.877609801405e-3 3.271174878251e-2 4.727143410283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998600302937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795796494222e-1 5.174295336768e-1 4.446614615021e-1 7.571967288096e-1 4.432877993736e-1 5.050674879938e-1 1.785399003061e-1 5.087888355115e-1 4.702942907822e-2 3.304724800971e-2 2.444444872081e-3 3.363707704568e-2 4.789070733509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999372459081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803156137757e-1 5.168240103442e-1 4.530235670673e-1 7.570555630342e-1 4.414994469769e-1 4.980669753132e-1 1.778885776859e-1 5.089845850715e-1 4.741400599347e-2 3.306614145470e-2 2.918748171239e-3 3.507613754428e-2 4.723908664813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018404010852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966393810068e-1 5.076070245454e-1 4.766540448321e-1 7.554732240703e-1 4.473857465154e-1 4.689560793632e-1 1.848845308390e-1 5.188902467918e-1 4.570348352049e-2 2.564454467233e-2 6.031385465182e-3 3.591222222381e-2 4.862209700602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994456371589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781831274206e-1 5.191737991739e-1 4.387373278297e-1 7.499740578189e-1 4.475480119505e-1 5.066779725293e-1 1.796195691745e-1 5.089653887146e-1 4.637892743209e-2 3.314531029431e-2 2.778170053530e-3 3.423721736061e-2 4.903749183632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995480028647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768729524768e-1 5.191968023653e-1 4.449338916915e-1 7.579495598922e-1 4.419560678529e-1 5.092343852807e-1 1.738567264470e-1 5.089483422351e-1 4.800757086428e-2 3.256606477218e-2 1.850736631207e-3 3.305942566347e-2 4.704750247437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998189358055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800988914998e-1 5.167352880811e-1 4.499569459282e-1 7.586152849829e-1 4.454507930576e-1 5.035172029687e-1 1.768579606133e-1 5.032030436698e-1 4.788009680628e-2 3.251951550129e-2 2.580304191211e-3 3.433411448749e-2 4.643991626693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997414213068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809571747178e-1 5.171854350940e-1 4.417656809796e-1 7.611389659354e-1 4.449935623867e-1 5.070944076704e-1 1.736893706440e-1 5.080142542761e-1 4.741458398528e-2 3.253259226318e-2 2.241951341503e-3 3.295605024784e-2 4.743018352654e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993971446788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207973378520e0 4.046522711382e-1 1.169046976753e0 1.137594183611e0 1.874213658203e0 1.453045789781e-1 7.634950467508e-2 -6.904375033653e-2 5.163948026657e-3 1.697148016423e-2 1.259392517606e-2 9.628711030401e-3 3.522580848235e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987790823575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204097001593e0 4.064077501044e-1 1.691618460067e0 1.130998250697e0 1.351816427460e0 -1.224558429246e-2 7.512964727552e-2 9.239172423698e-2 3.916861555027e-3 1.134911492915e-2 1.275344627989e-2 1.489740640379e-2 4.660317266149e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980811784803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197107803283e0 4.108393377634e-1 1.691589001795e0 1.126793543150e0 1.345472098008e0 -1.026814686945e-2 7.608760578807e-2 9.548661342889e-2 3.854800698645e-3 1.146879770645e-2 1.282806200152e-2 1.502215105228e-2 4.530116997156e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998995117952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217438215885e0 3.992973967975e-1 1.177334985599e0 1.140434770462e0 1.873514875906e0 1.377527808972e-1 7.576476987192e-2 -7.004218834060e-2 5.201420104329e-3 1.697204723454e-2 1.222110606546e-2 9.625000761584e-3 3.479936707836e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998910994202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232323405863e0 3.912553770828e-1 1.694799200461e0 1.139695970487e0 1.353742667166e0 -1.625530216972e-2 7.245856941433e-2 8.433176596842e-2 3.972392123603e-3 1.098889412220e-2 1.237982382617e-2 1.452600758446e-2 4.692222272593e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987133652688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205578931118e0 4.053149012232e-1 1.694336000313e0 1.125830357072e0 1.346930262094e0 -1.117891174150e-2 7.673789271818e-2 9.559867199444e-2 4.168458296751e-3 1.124681928713e-2 1.291671519700e-2 1.483462722893e-2 4.818927887515e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993975007386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226212780304e0 3.954529862770e-1 1.172005107993e0 1.136412104876e0 1.869342909764e0 1.395457007351e-1 7.539419005927e-2 -6.733416959855e-2 4.938540628115e-3 1.669589512782e-2 1.250422390990e-2 9.194535721643e-3 3.610201588573e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994605772789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220990117175e0 3.993975875887e-1 1.657253314081e0 1.124412328260e0 1.398516482837e0 -4.930400530358e-3 7.626014406479e-2 7.482597763003e-2 3.744050395569e-3 1.148593583492e-2 1.231298369957e-2 1.547293726526e-2 4.864314486532e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956467513861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.168825083552e0 4.265922754970e-1 1.135564366003e0 1.110135425335e0 1.842071697975e0 1.831340491565e-1 8.623073592088e-2 -4.721310431961e-2 5.327912590043e-3 1.731724467799e-2 1.483932177596e-2 9.513024839582e-3 4.129480857656e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988021619297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211113742593e0 4.045077978914e-1 1.664175292303e0 1.119036739790e0 1.383573488262e0 -4.752693633033e-3 8.018084031514e-2 8.176335666268e-2 3.874593475434e-3 1.158491178595e-2 1.239565745040e-2 1.571452250420e-2 4.853369897031e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981528943228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205381325306e0 4.074863819644e-1 1.685559838019e0 1.114787712658e0 1.366382012385e0 -8.964114533916e-3 7.698888037267e-2 8.652156773006e-2 3.716003271533e-3 1.141411936378e-2 1.256247611075e-2 1.521864735105e-2 4.474093229717e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979260670091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194721609578e0 4.121140632822e-1 1.699476722358e0 1.115357780230e0 1.339355150771e0 -1.015849789103e-2 7.852262995844e-2 1.014877218525e-1 4.075296455159e-3 1.134768450968e-2 1.314219588105e-2 1.504800156193e-2 4.770311543884e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974471500974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196474489599e0 4.121695554413e-1 1.686871242799e0 1.110683791901e0 1.346200460774e0 -7.578371263975e-3 7.965313097496e-2 1.015178821110e-1 4.119670004588e-3 1.140850531022e-2 1.308867733834e-2 1.509021887343e-2 4.772247109875e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972396789924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188714464204e0 4.158022763287e-1 1.682801138767e0 1.107807822653e0 1.349400998024e0 -4.039612202629e-3 8.025781620134e-2 1.028417224523e-1 4.026594713974e-3 1.144584710636e-2 1.342410534024e-2 1.509353544549e-2 4.820080890455e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002493794114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237048532008e0 3.891089221105e-1 1.695580831591e0 1.139045027661e0 1.360692546647e0 -1.693484822727e-2 7.179914091550e-2 7.990341253359e-2 3.815067389246e-3 1.099747573308e-2 1.228297926191e-2 1.452119081741e-2 4.633515672651e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989428641424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218081636602e0 3.990690921149e-1 1.172541030033e0 1.128226639575e0 1.860129986667e0 1.491769942416e-1 7.611342597692e-2 -6.181192914191e-2 5.182196978229e-3 1.656151196522e-2 1.312436833293e-2 9.145538317994e-3 3.888149761444e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990286602610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217974212025e0 3.992545190257e-1 1.181312661086e0 1.125445398777e0 1.861330907758e0 1.469783051234e-1 7.522189170702e-2 -6.483251553649e-2 5.112918120181e-3 1.648594611745e-2 1.299379032371e-2 9.240027959412e-3 3.768540123025e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967897839845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181321675832e0 4.197376221944e-1 1.678764937181e0 1.117927929496e0 1.335411782832e0 -1.201373254781e-3 8.088446325981e-2 1.059941368061e-1 4.161882729931e-3 1.157438755429e-2 1.337909201094e-2 1.518009850089e-2 4.761204701781e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.006330395764e-2" y3="-2.381331497915e-2" z3="6.172703458702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191227593582e0" y3="6.864934222803e-1" z3="-8.509174553537e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167779987845e0" y3="2.129552607203e0" z3="-2.632926131170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.989420956426e-2" y3="2.888450909735e0" z3="6.695184023546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510435355911e0" y3="-1.152837873094e-2" z3="1.216936993564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266368163829e0" y3="6.810906957203e-1" z3="-1.769126246064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273985357134e0" y3="2.184540144433e0" z3="-1.074817912255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508755400293e0" y3="2.869752756000e0" z3="2.132257189100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945134392546e0" y3="9.802282776846e-3" z3="1.178493147949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703770814626e0" y3="7.158369171399e-1" z3="9.558109118780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680726267169e0" y3="2.140128605132e0" z3="1.072015190837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900756608756e0" y3="2.885527776048e0" z3="-1.128800791239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369615066425e0" y3="-1.962921016657e-2" z3="2.386366077490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173727940394e0" y3="6.851960054021e-1" z3="-5.569232964190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197220379694e0" y3="2.134812189428e0" z3="-2.300071931335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394002664199e0" y3="2.873243781714e0" z3="1.102434641002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874700101473e0" y3="-2.005110361857e-2" z3="1.210963088405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632980939894e0" y3="6.849778328491e-1" z3="-1.803546472624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642577915828e0" y3="2.182158180995e0" z3="-7.201803950280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863731551467e0" y3="2.858171925573e0" z3="3.031296401359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229986099374e1" y3="-1.188615639302e-2" z3="2.285634565625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106127524044e1" y3="6.979852483603e-1" z3="2.097469739216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106015890710e1" y3="2.142132215801e0" z3="2.865865729534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226855885300e1" y3="2.862928714254e0" z3="2.819593361366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472173812644e1" y3="1.188334800678e-2" z3="1.347760361341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351616379784e1" y3="6.892619172303e-1" z3="1.301115013174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348186238242e1" y3="2.137845823511e0" z3="-7.970053042500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475748655791e1" y3="2.892930440510e0" z3="-8.738002322994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724612592068e1" y3="-1.624081054052e-2" z3="-2.492962593349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594953268688e1" y3="7.438098638128e-1" z3="-2.900059154043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599883654877e1" y3="2.161986398599e0" z3="2.031640911980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719287896450e1" y3="2.830702152789e0" z3="1.289370291666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969495592486e1" y3="1.556704577672e-2" z3="8.538424960427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846684943054e1" y3="7.355083248353e-1" z3="8.899256598358e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842427811567e1" y3="2.107408064143e0" z3="5.349783360928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964501847901e1" y3="2.863049219459e0" z3="-1.542696088796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478311903096e-2" y3="4.253380252139e0" z3="2.630270639993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233334963492e0" y3="4.963102481966e0" z3="2.656237582352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227543008901e0" y3="6.390690903690e0" z3="3.239381834142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.575298834575e-3" y3="7.097577003350e0" z3="3.549686528043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491824290462e0" y3="4.282237342567e0" z3="3.594950524968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252747046155e0" y3="4.986928968683e0" z3="3.759918145102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241181433239e0" y3="6.382990736974e0" z3="3.944786962715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477147487903e0" y3="7.117037189225e0" z3="3.302056173871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932455259011e0" y3="4.293143813713e0" z3="2.473845226290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715260881601e0" y3="4.988861882929e0" z3="3.846058644177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731155113098e0" y3="6.409496343516e0" z3="3.142482307721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929329245518e0" y3="7.081470546393e0" z3="8.421558613656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383041574969e0" y3="4.245326015728e0" z3="2.765381825839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148421092759e0" y3="4.971583454262e0" z3="2.698255209257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164936444707e0" y3="6.392176704815e0" z3="1.732541866999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387929336842e0" y3="7.061863182679e0" z3="6.162808687087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844112752049e0" y3="4.260706811131e0" z3="4.277324904373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615077662920e0" y3="4.962711956852e0" z3="3.653395037339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610561971773e0" y3="6.365846794153e0" z3="2.313562340097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848279280125e0" y3="7.057729095485e0" z3="1.702322019153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228856947950e1" y3="4.259355751951e0" z3="3.845061976548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106839654128e1" y3="4.972182008599e0" z3="4.623004318011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105492828920e1" y3="6.390601685277e0" z3="3.561018529309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229817636867e1" y3="7.118371381114e0" z3="3.220226465179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475118895889e1" y3="4.304709203404e0" z3="2.542212817761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353321660269e1" y3="4.987349919598e0" z3="3.669058539911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353010069617e1" y3="6.397260713454e0" z3="4.133383428402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476036925754e1" y3="7.098956676660e0" z3="3.492768937954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721722467599e1" y3="4.266772935985e0" z3="1.836678824651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598151919022e1" y3="4.987675882703e0" z3="2.549660253931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596722631479e1" y3="6.388343956966e0" z3="2.684260848653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716800719548e1" y3="7.119437309966e0" z3="-8.781308780093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967150750014e1" y3="4.276291101535e0" z3="1.761056012873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842947445534e1" y3="4.942485537049e0" z3="1.712112045029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846382340388e1" y3="6.370333878916e0" z3="-9.927310296138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968666651907e1" y3="7.104124967195e0" z3="1.730843023695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.548799448186e-2" y3="8.491555097243e0" z3="2.123492351340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227965779744e0" y3="9.214434743491e0" z3="2.069052566433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228334402673e0" y3="1.064738961526e1" z3="1.990068126241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234979857193e-2" y3="1.136828851468e1" z3="1.042701847682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458374690066e0" y3="8.482472287172e0" z3="1.607579683663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218552056597e0" y3="9.180501074902e0" z3="-6.865269768279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242902990339e0" y3="1.066117390707e1" z3="-1.515033255268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502391918532e0" y3="1.136031876472e1" z3="1.480141183601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909259642076e0" y3="8.484331217430e0" z3="-3.243218946365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651381035452e0" y3="9.233368846823e0" z3="-1.959995639709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701882436105e0" y3="1.066354274535e1" z3="1.117440570255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925691598071e0" y3="1.134759220338e1" z3="2.669676298099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417998738797e0" y3="8.493799203371e0" z3="-2.179486027007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164176294550e0" y3="9.261676649967e0" z3="-3.285629390222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160897276618e0" y3="1.066029736714e1" z3="1.168702602527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370980876412e0" y3="1.132768591034e1" z3="2.761312439328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836628844769e0" y3="8.477353188749e0" z3="-1.776022525869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626687496382e0" y3="9.234697883034e0" z3="6.881859915011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619091600678e0" y3="1.060437364772e1" z3="1.936613361240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860113415287e0" y3="1.132626450070e1" z3="2.261048523218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231809875258e1" y3="8.468159005106e0" z3="4.512951845783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111348216837e1" y3="9.223071995816e0" z3="-2.655771105072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108480416540e1" y3="1.065853114332e1" z3="4.817269720211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228785236940e1" y3="1.135706580521e1" z3="1.436156703073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478865515958e1" y3="8.500089857543e0" z3="1.215307989631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355556477570e1" y3="9.150232492939e0" z3="-2.112262004295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353707738271e1" y3="1.070037672277e1" z3="-2.048655094856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477792153315e1" y3="1.138401852576e1" z3="7.146139375793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720974945060e1" y3="8.551973603923e0" z3="1.438391587613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598222281793e1" y3="9.236306958910e0" z3="1.132204941607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598757930748e1" y3="1.066623038695e1" z3="7.429501925033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722610799932e1" y3="1.133575105484e1" z3="1.446626392896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966259216942e1" y3="8.506704476944e0" z3="2.010960105527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842532809451e1" y3="9.223265075237e0" z3="2.086515477367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843071371106e1" y3="1.064707201765e1" z3="2.551537609719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967292594078e1" y3="1.135504337597e1" z3="2.643000605270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847504791413e-4" y3="1.274618012721e1" z3="8.969689733476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202457170453e0" y3="1.348692063832e1" z3="1.883853133996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218800058705e0" y3="1.488739262459e1" z3="5.011154699949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.397971074743e-3" y3="1.560153424708e1" z3="-3.456326505543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500598652444e0" y3="1.275326206963e1" z3="2.351906849249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269087343955e0" y3="1.343039342983e1" z3="-1.585263793968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286637191739e0" y3="1.489178340310e1" z3="-3.291406490446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495477705996e0" y3="1.561605839536e1" z3="6.219144934796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921742888782e0" y3="1.276171174521e1" z3="4.197988153645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696737378362e0" y3="1.347116900137e1" z3="3.456631091902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689007115727e0" y3="1.490422898037e1" z3="2.630075571337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921047376377e0" y3="1.560452852670e1" z3="2.727341580581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381707998623e0" y3="1.275173157609e1" z3="4.095576189951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156938382211e0" y3="1.346783178857e1" z3="4.304024735636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159642381569e0" y3="1.488186231935e1" z3="3.212731328763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383147148943e0" y3="1.555435712453e1" z3="1.626640904031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853493301049e0" y3="1.273762013605e1" z3="3.089924634135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606982729641e0" y3="1.345769471776e1" z3="3.340203691948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588797796359e0" y3="1.485395718458e1" z3="1.814259016574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817208388084e0" y3="1.557051474865e1" z3="-1.831348202391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230079419088e1" y3="1.275184367797e1" z3="3.467283923952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107356466418e1" y3="1.342927822542e1" z3="3.050611710545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110036747854e1" y3="1.483395803192e1" z3="-6.913379741826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234058403495e1" y3="1.557266930217e1" z3="5.957368956651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473443229956e1" y3="1.278399685728e1" z3="2.100254434298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353432811751e1" y3="1.347721456187e1" z3="3.110006382340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352972331969e1" y3="1.490889261970e1" z3="2.263205702481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477903111526e1" y3="1.563560980072e1" z3="2.395702648055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725403308367e1" y3="1.277071834117e1" z3="-7.930207517357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596592380737e1" y3="1.352067686839e1" z3="-4.076438082171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600161459904e1" y3="1.494577040949e1" z3="2.481528144324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722585529109e1" y3="1.561978173724e1" z3="2.781750340168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968191568191e1" y3="1.277883969583e1" z3="2.777281562207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847912627316e1" y3="1.349939781314e1" z3="2.109396064951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846621689529e1" y3="1.489658336162e1" z3="2.459222662648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969534034124e1" y3="1.560214421305e1" z3="1.878180738972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.231703052822e-3" y3="1.707787707373e1" z3="-2.044152990624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227175712380e0" y3="1.775346003304e1" z3="1.808727915903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214215129767e0" y3="1.916149181055e1" z3="2.464253131465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.151938375229e-2" y3="1.985880209420e1" z3="1.870815122147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479131206244e0" y3="1.701897891256e1" z3="1.420686246993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270490082109e0" y3="1.775854112238e1" z3="5.847307910142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263020076017e0" y3="1.913800346290e1" z3="1.816337966540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500511476615e0" y3="1.985350400973e1" z3="2.327298216749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906972444542e0" y3="1.700126759509e1" z3="1.790085084112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707105476441e0" y3="1.772280335590e1" z3="2.463541793234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715470432035e0" y3="1.914636422225e1" z3="2.465362443168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941568322356e0" y3="1.986460721235e1" z3="1.830047198819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405060278627e0" y3="1.697571505949e1" z3="-1.975540461444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122945789799e0" y3="1.772880209042e1" z3="-1.489531629934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158318698190e0" y3="1.916444562171e1" z3="8.911033596831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378075247237e0" y3="1.984233069894e1" z3="7.676117019976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850266002811e0" y3="1.702949477109e1" z3="-1.586098056691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641727418224e0" y3="1.772964637298e1" z3="9.350345969276e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627311813166e0" y3="1.912621672147e1" z3="6.068113638953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856050487871e0" y3="1.983026945741e1" z3="1.307374922791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229886527623e1" y3="1.698843137362e1" z3="-2.752707502296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105935725791e1" y3="1.771929665088e1" z3="-2.394542508893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107914319966e1" y3="1.912050587779e1" z3="1.002552717325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231159056890e1" y3="1.984525018906e1" z3="1.369484102886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479830869663e1" y3="1.703014725437e1" z3="1.397501035090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358198578517e1" y3="1.774610691035e1" z3="-2.174485868230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354415028630e1" y3="1.917772166929e1" z3="4.251776567277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475602439831e1" y3="1.987373248589e1" z3="5.217977250930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723202754290e1" y3="1.703445918986e1" z3="3.119025516643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600758241120e1" y3="1.773854035434e1" z3="2.173336136098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600627756987e1" y3="1.915692397234e1" z3="8.707878714149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721908307622e1" y3="1.983174124285e1" z3="6.935956000917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968898988072e1" y3="1.703632198213e1" z3="2.391975356718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845957925750e1" y3="1.774243423815e1" z3="3.164479642768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845013326589e1" y3="1.915153697562e1" z3="2.366677222602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657510750e1" y3="1.987301337514e1" z3="2.143836578513e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.122662241108e-1" y3="1.643700723113e1" z3="-1.524065844467e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707714946930e0" y3="1.731446385830e1" z3="-1.429187134743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299187444516e1" y3="1.735659180553e1" z3="-1.500390725554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406240033014e0" y3="1.403383101416e1" z3="-1.494405594631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046156924966e1" y3="1.507835974716e1" z3="-1.390504120148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659914214977e1" y3="1.317509332764e1" z3="-1.314071239212e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.245636250659e0" y3="9.886652333966e0" z3="-1.378168762159e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892587317351e0" y3="8.933790621145e0" z3="-1.534932905700e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352948482267e1" y3="9.938171458224e0" z3="-1.427312866206e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.144129886238e0" y3="8.818303529347e0" z3="-1.514324699687e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043599789285e1" y3="8.808216636517e0" z3="-1.483220447326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778938515606e1" y3="6.715280877266e0" z3="-1.342770110484e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.852485859542e0" y3="2.570821782017e0" z3="-1.458301776148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502615704105e0" y3="2.590771299421e0" z3="-1.414039978090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405730658113e1" y3="2.562980366079e0" z3="-1.353770128580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298667636691e0" y3="1.464406763298e0" z3="-1.396500399574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.696956164121e0" y3="1.499865145493e0" z3="-1.381509446062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661099398915e1" y3="3.342659050345e-1" z3="-1.512158667398e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0238,.0617;-1.1912,.6865,-.0085;-1.1678,2.1296,-.2633;.0299,2.8885,.067;2.5104,-.0115,.1217;1.2664,.6811,-.1769;1.274,2.1845,-.1075;2.5088,2.8698,.2132;4.9451,.0098,.1178;3.7038,.7158,.0956;3.6807,2.1401,.1072;4.9008,2.8855,-.1129;7.3696,-.0196,.0239;6.1737,.6852,-.0056;6.1972,2.1348,-.23;7.394,2.8732,.1102;9.8747,-.0201,.1211;8.633,.685,-.1804;8.6426,2.1822,-.072;9.8637,2.8582,.3031;12.2999,-.0119,.2286;11.0613,.698,.2097;11.0602,2.1421,.2866;12.2686,2.8629,.282;14.7217,.0119,.0135;13.5162,.6893,.1301;13.4819,2.1378,-.0797;14.7575,2.8929,-.0874;17.2461,-.0162,-.2493;15.9495,.7438,-.29;15.9988,2.162,.0203;17.1929,2.8307,.1289;19.695,.0156,.0854;18.4668,.7355,.0089;18.4243,2.1074,.0535;19.645,2.863,-.1543;.0148,4.2534,.263;-1.2333,4.9631,.2656;-1.2275,6.3907,.3239;-.0016,7.0976,.355;2.4918,4.2822,.3595;1.2527,4.9869,.376;1.2412,6.383,.3945;2.4771,7.117,.3302;4.9325,4.2931,.2474;3.7153,4.9889,.3846;3.7312,6.4095,.3142;4.9293,7.0815,.0842;7.383,4.2453,.2765;6.1484,4.9716,.2698;6.1649,6.3922,.1733;7.3879,7.0619,.0616;9.8441,4.2607,.4277;8.6151,4.9627,.3653;8.6106,6.3658,.2314;9.8483,7.0577,.1702;12.2886,4.2594,.3845;11.0684,4.9722,.4623;11.0549,6.3906,.3561;12.2982,7.1184,.322;14.7512,4.3047,.2542;13.5332,4.9873,.3669;13.5301,6.3973,.4133;14.7604,7.099,.3493;17.2172,4.2668,.1837;15.9815,4.9877,.255;15.9672,6.3883,.2684;17.168,7.1194,-.0878;19.6715,4.2763,.1761;18.4295,4.9425,.1712;18.4638,6.3703,-.0993;19.6867,7.1041,.1731;-.0255,8.4916,.2123;-1.228,9.2144,.2069;-1.2283,10.6474,.199;-.0123,11.3683,.1043;2.4584,8.4825,.1608;1.2186,9.1805,-.0687;1.2429,10.6612,-.1515;2.5024,11.3603,.148;4.9093,8.4843,-.3243;3.6514,9.2334,-.196;3.7019,10.6635,.1117;4.9257,11.3476,.267;7.418,8.4938,-.2179;6.1642,9.2617,-.3286;6.1609,10.6603,.1169;7.371,11.3277,.2761;9.8366,8.4774,-.1776;8.6267,9.2347,.0688;8.6191,10.6044,.1937;9.8601,11.3263,.2261;12.3181,8.4682,.0451;11.1135,9.2231,-.2656;11.0848,10.6585,.0482;12.2879,11.3571,.1436;14.7887,8.5001,.1215;13.5556,9.1502,-.2112;13.5371,10.7004,-.2049;14.7779,11.384,.0715;17.2097,8.552,.1438;15.9822,9.2363,.1132;15.9876,10.6662,.0743;17.2261,11.3358,.1447;19.6626,8.5067,.2011;18.4253,9.2233,.2087;18.4307,10.6471,.2552;19.6729,11.355,.2643;.0002,12.7462,.0897;-1.2025,13.4869,.1884;-1.2188,14.8874,.0501;-.0094,15.6015,-.3456;2.5006,12.7533,.2352;1.2691,13.4304,-.1585;1.2866,14.8918,-.3291;2.4955,15.6161,.0622;4.9217,12.7617,.4198;3.6967,13.4712,.3457;3.689,14.9042,.263;4.921,15.6045,.2727;7.3817,12.7517,.4096;6.1569,13.4678,.4304;6.1596,14.8819,.3213;7.3831,15.5544,.1627;9.8535,12.7376,.309;8.607,13.4577,.334;8.5888,14.854,.1814;9.8172,15.5705,-.1831;12.3008,12.7518,.3467;11.0736,13.4293,.3051;11.1004,14.834,-.0691;12.3406,15.5727,.0596;14.7344,12.784,.21;13.5343,13.4772,.311;13.5297,14.9089,.2263;14.779,15.6356,.2396;17.254,12.7707,-.0793;15.9659,13.5207,-.0408;16.0016,14.9458,.2482;17.2259,15.6198,.2782;19.6819,12.7788,.2777;18.4791,13.4994,.2109;18.4662,14.8966,.2459;19.6953,15.6021,.1878;.0052,17.0779,-.2044;-1.2272,17.7535,.1809;-1.2142,19.1615,.2464;.0215,19.8588,.1871;2.4791,17.019,.1421;1.2705,17.7585,.0585;1.263,19.138,.1816;2.5005,19.8535,.2327;4.907,17.0013,.179;3.7071,17.7228,.2464;3.7155,19.1464,.2465;4.9416,19.8646,.183;7.4051,16.9757,-.1976;6.1229,17.7288,-.149;6.1583,19.1644,.0891;7.3781,19.8423,.0768;9.8503,17.0295,-.0159;8.6417,17.7296,.0094;8.6273,19.1262,.0607;9.8561,19.8303,.1307;12.2989,16.9884,-.2753;11.0594,17.7193,-.0239;11.0791,19.1205,.1003;12.3116,19.8453,.1369;14.7983,17.0301,.1398;13.582,17.7461,-.2174;13.5442,19.1777,.0425;14.756,19.8737,.0522;17.232,17.0345,.3119;16.0076,17.7385,.2173;16.0063,19.1569,.0871;17.2191,19.8317,.0694;19.689,17.0363,.2392;18.4596,17.7424,.3164;18.4501,19.1515,.2367;19.6766,19.873,.2144;-.1123,16.437,-1.5241;6.7077,17.3145,-1.4292;12.9919,17.3566,-1.5004;1.4062,14.0338,-1.4944;10.4616,15.0784,-1.3905;16.5991,13.1751,-1.3141;1.2456,9.8867,-1.3782;6.8926,8.9338,-1.5349;13.5295,9.9382,-1.4273;4.1441,8.8183,-1.5143;10.436,8.8082,-1.4832;17.7894,6.7153,-1.3428;-1.8525,2.5708,-1.4583;5.5026,2.5908,-1.414;14.0573,2.563,-1.3538;1.2987,1.4644,-1.3965;8.697,1.4999,-1.3815;16.611,.3343,-1.5122;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="99">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.006330395764e-2" y3="-2.381331497915e-2" z3="6.172703458702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191227593582e0" y3="6.864934222803e-1" z3="-8.509174553537e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167779987845e0" y3="2.129552607203e0" z3="-2.632926131170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.989420956426e-2" y3="2.888450909735e0" z3="6.695184023546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510435355911e0" y3="-1.152837873094e-2" z3="1.216936993564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266368163829e0" y3="6.810906957203e-1" z3="-1.769126246064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273985357134e0" y3="2.184540144433e0" z3="-1.074817912255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508755400293e0" y3="2.869752756000e0" z3="2.132257189100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945134392546e0" y3="9.802282776846e-3" z3="1.178493147949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703770814626e0" y3="7.158369171399e-1" z3="9.558109118780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680726267169e0" y3="2.140128605132e0" z3="1.072015190837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900756608756e0" y3="2.885527776048e0" z3="-1.128800791239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369615066425e0" y3="-1.962921016657e-2" z3="2.386366077490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.173727940394e0" y3="6.851960054021e-1" z3="-5.569232964190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197220379694e0" y3="2.134812189428e0" z3="-2.300071931335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394002664199e0" y3="2.873243781714e0" z3="1.102434641002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874700101473e0" y3="-2.005110361857e-2" z3="1.210963088405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632980939894e0" y3="6.849778328491e-1" z3="-1.803546472624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642577915828e0" y3="2.182158180995e0" z3="-7.201803950280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863731551467e0" y3="2.858171925573e0" z3="3.031296401359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229986099374e1" y3="-1.188615639302e-2" z3="2.285634565625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106127524044e1" y3="6.979852483603e-1" z3="2.097469739216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106015890710e1" y3="2.142132215801e0" z3="2.865865729534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226855885300e1" y3="2.862928714254e0" z3="2.819593361366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472173812644e1" y3="1.188334800678e-2" z3="1.347760361341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351616379784e1" y3="6.892619172303e-1" z3="1.301115013174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348186238242e1" y3="2.137845823511e0" z3="-7.970053042500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475748655791e1" y3="2.892930440510e0" z3="-8.738002322994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724612592068e1" y3="-1.624081054052e-2" z3="-2.492962593349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594953268688e1" y3="7.438098638128e-1" z3="-2.900059154043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599883654877e1" y3="2.161986398599e0" z3="2.031640911980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719287896450e1" y3="2.830702152789e0" z3="1.289370291666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969495592486e1" y3="1.556704577672e-2" z3="8.538424960427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846684943054e1" y3="7.355083248353e-1" z3="8.899256598358e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842427811567e1" y3="2.107408064143e0" z3="5.349783360928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964501847901e1" y3="2.863049219459e0" z3="-1.542696088796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478311903096e-2" y3="4.253380252139e0" z3="2.630270639993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233334963492e0" y3="4.963102481966e0" z3="2.656237582352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227543008901e0" y3="6.390690903690e0" z3="3.239381834142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.575298834575e-3" y3="7.097577003350e0" z3="3.549686528043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491824290462e0" y3="4.282237342567e0" z3="3.594950524968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252747046155e0" y3="4.986928968683e0" z3="3.759918145102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241181433239e0" y3="6.382990736974e0" z3="3.944786962715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477147487903e0" y3="7.117037189225e0" z3="3.302056173871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932455259011e0" y3="4.293143813713e0" z3="2.473845226290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715260881601e0" y3="4.988861882929e0" z3="3.846058644177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731155113098e0" y3="6.409496343516e0" z3="3.142482307721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929329245518e0" y3="7.081470546393e0" z3="8.421558613656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383041574969e0" y3="4.245326015728e0" z3="2.765381825839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148421092759e0" y3="4.971583454262e0" z3="2.698255209257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164936444707e0" y3="6.392176704815e0" z3="1.732541866999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387929336842e0" y3="7.061863182679e0" z3="6.162808687087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844112752049e0" y3="4.260706811131e0" z3="4.277324904373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615077662920e0" y3="4.962711956852e0" z3="3.653395037339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610561971773e0" y3="6.365846794153e0" z3="2.313562340097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848279280125e0" y3="7.057729095485e0" z3="1.702322019153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228856947950e1" y3="4.259355751951e0" z3="3.845061976548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106839654128e1" y3="4.972182008599e0" z3="4.623004318011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105492828920e1" y3="6.390601685277e0" z3="3.561018529309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229817636867e1" y3="7.118371381114e0" z3="3.220226465179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475118895889e1" y3="4.304709203404e0" z3="2.542212817761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353321660269e1" y3="4.987349919598e0" z3="3.669058539911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353010069617e1" y3="6.397260713454e0" z3="4.133383428402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476036925754e1" y3="7.098956676660e0" z3="3.492768937954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721722467599e1" y3="4.266772935985e0" z3="1.836678824651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598151919022e1" y3="4.987675882703e0" z3="2.549660253931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596722631479e1" y3="6.388343956966e0" z3="2.684260848653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716800719548e1" y3="7.119437309966e0" z3="-8.781308780093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967150750014e1" y3="4.276291101535e0" z3="1.761056012873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842947445534e1" y3="4.942485537049e0" z3="1.712112045029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846382340388e1" y3="6.370333878916e0" z3="-9.927310296138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968666651907e1" y3="7.104124967195e0" z3="1.730843023695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.548799448186e-2" y3="8.491555097243e0" z3="2.123492351340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227965779744e0" y3="9.214434743491e0" z3="2.069052566433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228334402673e0" y3="1.064738961526e1" z3="1.990068126241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234979857193e-2" y3="1.136828851468e1" z3="1.042701847682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.458374690066e0" y3="8.482472287172e0" z3="1.607579683663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218552056597e0" y3="9.180501074902e0" z3="-6.865269768279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242902990339e0" y3="1.066117390707e1" z3="-1.515033255268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502391918532e0" y3="1.136031876472e1" z3="1.480141183601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909259642076e0" y3="8.484331217430e0" z3="-3.243218946365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.651381035452e0" y3="9.233368846823e0" z3="-1.959995639709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.701882436105e0" y3="1.066354274535e1" z3="1.117440570255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925691598071e0" y3="1.134759220338e1" z3="2.669676298099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417998738797e0" y3="8.493799203371e0" z3="-2.179486027007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164176294550e0" y3="9.261676649967e0" z3="-3.285629390222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160897276618e0" y3="1.066029736714e1" z3="1.168702602527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370980876412e0" y3="1.132768591034e1" z3="2.761312439328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836628844769e0" y3="8.477353188749e0" z3="-1.776022525869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626687496382e0" y3="9.234697883034e0" z3="6.881859915011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619091600678e0" y3="1.060437364772e1" z3="1.936613361240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860113415287e0" y3="1.132626450070e1" z3="2.261048523218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231809875258e1" y3="8.468159005106e0" z3="4.512951845783e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111348216837e1" y3="9.223071995816e0" z3="-2.655771105072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108480416540e1" y3="1.065853114332e1" z3="4.817269720211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228785236940e1" y3="1.135706580521e1" z3="1.436156703073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478865515958e1" y3="8.500089857543e0" z3="1.215307989631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355556477570e1" y3="9.150232492939e0" z3="-2.112262004295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353707738271e1" y3="1.070037672277e1" z3="-2.048655094856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477792153315e1" y3="1.138401852576e1" z3="7.146139375793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720974945060e1" y3="8.551973603923e0" z3="1.438391587613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598222281793e1" y3="9.236306958910e0" z3="1.132204941607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598757930748e1" y3="1.066623038695e1" z3="7.429501925033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722610799932e1" y3="1.133575105484e1" z3="1.446626392896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966259216942e1" y3="8.506704476944e0" z3="2.010960105527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842532809451e1" y3="9.223265075237e0" z3="2.086515477367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843071371106e1" y3="1.064707201765e1" z3="2.551537609719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967292594078e1" y3="1.135504337597e1" z3="2.643000605270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847504791413e-4" y3="1.274618012721e1" z3="8.969689733476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202457170453e0" y3="1.348692063832e1" z3="1.883853133996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218800058705e0" y3="1.488739262459e1" z3="5.011154699949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.397971074743e-3" y3="1.560153424708e1" z3="-3.456326505543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500598652444e0" y3="1.275326206963e1" z3="2.351906849249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269087343955e0" y3="1.343039342983e1" z3="-1.585263793968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286637191739e0" y3="1.489178340310e1" z3="-3.291406490446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495477705996e0" y3="1.561605839536e1" z3="6.219144934796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921742888782e0" y3="1.276171174521e1" z3="4.197988153645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696737378362e0" y3="1.347116900137e1" z3="3.456631091902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689007115727e0" y3="1.490422898037e1" z3="2.630075571337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921047376377e0" y3="1.560452852670e1" z3="2.727341580581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381707998623e0" y3="1.275173157609e1" z3="4.095576189951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156938382211e0" y3="1.346783178857e1" z3="4.304024735636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159642381569e0" y3="1.488186231935e1" z3="3.212731328763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383147148943e0" y3="1.555435712453e1" z3="1.626640904031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853493301049e0" y3="1.273762013605e1" z3="3.089924634135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606982729641e0" y3="1.345769471776e1" z3="3.340203691948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.588797796359e0" y3="1.485395718458e1" z3="1.814259016574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817208388084e0" y3="1.557051474865e1" z3="-1.831348202391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230079419088e1" y3="1.275184367797e1" z3="3.467283923952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107356466418e1" y3="1.342927822542e1" z3="3.050611710545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110036747854e1" y3="1.483395803192e1" z3="-6.913379741826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234058403495e1" y3="1.557266930217e1" z3="5.957368956651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473443229956e1" y3="1.278399685728e1" z3="2.100254434298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353432811751e1" y3="1.347721456187e1" z3="3.110006382340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352972331969e1" y3="1.490889261970e1" z3="2.263205702481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477903111526e1" y3="1.563560980072e1" z3="2.395702648055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725403308367e1" y3="1.277071834117e1" z3="-7.930207517357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596592380737e1" y3="1.352067686839e1" z3="-4.076438082171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600161459904e1" y3="1.494577040949e1" z3="2.481528144324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722585529109e1" y3="1.561978173724e1" z3="2.781750340168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968191568191e1" y3="1.277883969583e1" z3="2.777281562207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847912627316e1" y3="1.349939781314e1" z3="2.109396064951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846621689529e1" y3="1.489658336162e1" z3="2.459222662648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969534034124e1" y3="1.560214421305e1" z3="1.878180738972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.231703052822e-3" y3="1.707787707373e1" z3="-2.044152990624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227175712380e0" y3="1.775346003304e1" z3="1.808727915903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214215129767e0" y3="1.916149181055e1" z3="2.464253131465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.151938375229e-2" y3="1.985880209420e1" z3="1.870815122147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479131206244e0" y3="1.701897891256e1" z3="1.420686246993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270490082109e0" y3="1.775854112238e1" z3="5.847307910142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263020076017e0" y3="1.913800346290e1" z3="1.816337966540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500511476615e0" y3="1.985350400973e1" z3="2.327298216749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906972444542e0" y3="1.700126759509e1" z3="1.790085084112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707105476441e0" y3="1.772280335590e1" z3="2.463541793234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715470432035e0" y3="1.914636422225e1" z3="2.465362443168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.941568322356e0" y3="1.986460721235e1" z3="1.830047198819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405060278627e0" y3="1.697571505949e1" z3="-1.975540461444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122945789799e0" y3="1.772880209042e1" z3="-1.489531629934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158318698190e0" y3="1.916444562171e1" z3="8.911033596831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378075247237e0" y3="1.984233069894e1" z3="7.676117019976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850266002811e0" y3="1.702949477109e1" z3="-1.586098056691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641727418224e0" y3="1.772964637298e1" z3="9.350345969276e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627311813166e0" y3="1.912621672147e1" z3="6.068113638953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856050487871e0" y3="1.983026945741e1" z3="1.307374922791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229886527623e1" y3="1.698843137362e1" z3="-2.752707502296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105935725791e1" y3="1.771929665088e1" z3="-2.394542508893e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107914319966e1" y3="1.912050587779e1" z3="1.002552717325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231159056890e1" y3="1.984525018906e1" z3="1.369484102886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479830869663e1" y3="1.703014725437e1" z3="1.397501035090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358198578517e1" y3="1.774610691035e1" z3="-2.174485868230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354415028630e1" y3="1.917772166929e1" z3="4.251776567277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475602439831e1" y3="1.987373248589e1" z3="5.217977250930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723202754290e1" y3="1.703445918986e1" z3="3.119025516643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600758241120e1" y3="1.773854035434e1" z3="2.173336136098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600627756987e1" y3="1.915692397234e1" z3="8.707878714149e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721908307622e1" y3="1.983174124285e1" z3="6.935956000917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968898988072e1" y3="1.703632198213e1" z3="2.391975356718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845957925750e1" y3="1.774243423815e1" z3="3.164479642768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845013326589e1" y3="1.915153697562e1" z3="2.366677222602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657510750e1" y3="1.987301337514e1" z3="2.143836578513e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.122662241108e-1" y3="1.643700723113e1" z3="-1.524065844467e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707714946930e0" y3="1.731446385830e1" z3="-1.429187134743e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299187444516e1" y3="1.735659180553e1" z3="-1.500390725554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.406240033014e0" y3="1.403383101416e1" z3="-1.494405594631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.046156924966e1" y3="1.507835974716e1" z3="-1.390504120148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659914214977e1" y3="1.317509332764e1" z3="-1.314071239212e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.245636250659e0" y3="9.886652333966e0" z3="-1.378168762159e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892587317351e0" y3="8.933790621145e0" z3="-1.534932905700e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352948482267e1" y3="9.938171458224e0" z3="-1.427312866206e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.144129886238e0" y3="8.818303529347e0" z3="-1.514324699687e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043599789285e1" y3="8.808216636517e0" z3="-1.483220447326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.778938515606e1" y3="6.715280877266e0" z3="-1.342770110484e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.852485859542e0" y3="2.570821782017e0" z3="-1.458301776148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502615704105e0" y3="2.590771299421e0" z3="-1.414039978090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405730658113e1" y3="2.562980366079e0" z3="-1.353770128580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298667636691e0" y3="1.464406763298e0" z3="-1.396500399574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.696956164121e0" y3="1.499865145493e0" z3="-1.381509446062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661099398915e1" y3="3.342659050345e-1" z3="-1.512158667398e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0238,.0617;-1.1912,.6865,-.0085;-1.1678,2.1296,-.2633;.0299,2.8885,.067;2.5104,-.0115,.1217;1.2664,.6811,-.1769;1.274,2.1845,-.1075;2.5088,2.8698,.2132;4.9451,.0098,.1178;3.7038,.7158,.0956;3.6807,2.1401,.1072;4.9008,2.8855,-.1129;7.3696,-.0196,.0239;6.1737,.6852,-.0056;6.1972,2.1348,-.23;7.394,2.8732,.1102;9.8747,-.0201,.1211;8.633,.685,-.1804;8.6426,2.1822,-.072;9.8637,2.8582,.3031;12.2999,-.0119,.2286;11.0613,.698,.2097;11.0602,2.1421,.2866;12.2686,2.8629,.282;14.7217,.0119,.0135;13.5162,.6893,.1301;13.4819,2.1378,-.0797;14.7575,2.8929,-.0874;17.2461,-.0162,-.2493;15.9495,.7438,-.29;15.9988,2.162,.0203;17.1929,2.8307,.1289;19.695,.0156,.0854;18.4668,.7355,.0089;18.4243,2.1074,.0535;19.645,2.863,-.1543;.0148,4.2534,.263;-1.2333,4.9631,.2656;-1.2275,6.3907,.3239;-.0016,7.0976,.355;2.4918,4.2822,.3595;1.2527,4.9869,.376;1.2412,6.383,.3945;2.4771,7.117,.3302;4.9325,4.2931,.2474;3.7153,4.9889,.3846;3.7312,6.4095,.3142;4.9293,7.0815,.0842;7.383,4.2453,.2765;6.1484,4.9716,.2698;6.1649,6.3922,.1733;7.3879,7.0619,.0616;9.8441,4.2607,.4277;8.6151,4.9627,.3653;8.6106,6.3658,.2314;9.8483,7.0577,.1702;12.2886,4.2594,.3845;11.0684,4.9722,.4623;11.0549,6.3906,.3561;12.2982,7.1184,.322;14.7512,4.3047,.2542;13.5332,4.9873,.3669;13.5301,6.3973,.4133;14.7604,7.099,.3493;17.2172,4.2668,.1837;15.9815,4.9877,.255;15.9672,6.3883,.2684;17.168,7.1194,-.0878;19.6715,4.2763,.1761;18.4295,4.9425,.1712;18.4638,6.3703,-.0993;19.6867,7.1041,.1731;-.0255,8.4916,.2123;-1.228,9.2144,.2069;-1.2283,10.6474,.199;-.0123,11.3683,.1043;2.4584,8.4825,.1608;1.2186,9.1805,-.0687;1.2429,10.6612,-.1515;2.5024,11.3603,.148;4.9093,8.4843,-.3243;3.6514,9.2334,-.196;3.7019,10.6635,.1117;4.9257,11.3476,.267;7.418,8.4938,-.2179;6.1642,9.2617,-.3286;6.1609,10.6603,.1169;7.371,11.3277,.2761;9.8366,8.4774,-.1776;8.6267,9.2347,.0688;8.6191,10.6044,.1937;9.8601,11.3263,.2261;12.3181,8.4682,.0451;11.1135,9.2231,-.2656;11.0848,10.6585,.0482;12.2879,11.3571,.1436;14.7887,8.5001,.1215;13.5556,9.1502,-.2112;13.5371,10.7004,-.2049;14.7779,11.384,.0715;17.2097,8.552,.1438;15.9822,9.2363,.1132;15.9876,10.6662,.0743;17.2261,11.3358,.1447;19.6626,8.5067,.2011;18.4253,9.2233,.2087;18.4307,10.6471,.2552;19.6729,11.355,.2643;.0002,12.7462,.0897;-1.2025,13.4869,.1884;-1.2188,14.8874,.0501;-.0094,15.6015,-.3456;2.5006,12.7533,.2352;1.2691,13.4304,-.1585;1.2866,14.8918,-.3291;2.4955,15.6161,.0622;4.9217,12.7617,.4198;3.6967,13.4712,.3457;3.689,14.9042,.263;4.921,15.6045,.2727;7.3817,12.7517,.4096;6.1569,13.4678,.4304;6.1596,14.8819,.3213;7.3831,15.5544,.1627;9.8535,12.7376,.309;8.607,13.4577,.334;8.5888,14.854,.1814;9.8172,15.5705,-.1831;12.3008,12.7518,.3467;11.0736,13.4293,.3051;11.1004,14.834,-.0691;12.3406,15.5727,.0596;14.7344,12.784,.21;13.5343,13.4772,.311;13.5297,14.9089,.2263;14.779,15.6356,.2396;17.254,12.7707,-.0793;15.9659,13.5207,-.0408;16.0016,14.9458,.2482;17.2259,15.6198,.2782;19.6819,12.7788,.2777;18.4791,13.4994,.2109;18.4662,14.8966,.2459;19.6953,15.6021,.1878;.0052,17.0779,-.2044;-1.2272,17.7535,.1809;-1.2142,19.1615,.2464;.0215,19.8588,.1871;2.4791,17.019,.1421;1.2705,17.7585,.0585;1.263,19.138,.1816;2.5005,19.8535,.2327;4.907,17.0013,.179;3.7071,17.7228,.2464;3.7155,19.1464,.2465;4.9416,19.8646,.183;7.4051,16.9757,-.1976;6.1229,17.7288,-.149;6.1583,19.1644,.0891;7.3781,19.8423,.0768;9.8503,17.0295,-.0159;8.6417,17.7296,.0094;8.6273,19.1262,.0607;9.8561,19.8303,.1307;12.2989,16.9884,-.2753;11.0594,17.7193,-.0239;11.0791,19.1205,.1003;12.3116,19.8453,.1369;14.7983,17.0301,.1398;13.582,17.7461,-.2174;13.5442,19.1777,.0425;14.756,19.8737,.0522;17.232,17.0345,.3119;16.0076,17.7385,.2173;16.0063,19.1569,.0871;17.2191,19.8317,.0694;19.689,17.0363,.2392;18.4596,17.7424,.3164;18.4501,19.1515,.2367;19.6766,19.873,.2144;-.1123,16.437,-1.5241;6.7077,17.3145,-1.4292;12.9919,17.3566,-1.5004;1.4062,14.0338,-1.4944;10.4616,15.0784,-1.3905;16.5991,13.1751,-1.3141;1.2456,9.8867,-1.3782;6.8926,8.9338,-1.5349;13.5295,9.9382,-1.4273;4.1441,8.8183,-1.5143;10.436,8.8082,-1.4832;17.7894,6.7153,-1.3428;-1.8525,2.5708,-1.4583;5.5026,2.5908,-1.414;14.0573,2.563,-1.3538;1.2987,1.4644,-1.3965;8.697,1.4999,-1.3815;16.611,.3343,-1.5122;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4242921</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8244023</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0388738</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5489545</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3729589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0075885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4117873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6775650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4120875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5374394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307177</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4108467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4235237</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325206</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4103358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4112181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325094</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4102150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4097676</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0319477</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4102385</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4097786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0319611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4101648</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4095159</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4102109</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4092789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322565</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4101557</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4091905</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322465</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.409109</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">4.931170993385e-2 -3.085082502188e-2 4.715843070674e-3 -9.870973512300e-3 2.829493403308e-2 -5.869907042231e-3 -2.474132471624e-2 5.500038628611e-3 -6.664216530831e-3 -2.218333917957e-2 4.675720660059e-2 1.330857578658e-2 -4.294206468670e-3 3.956870409641e-2 -1.726219771901e-2 6.033622050796e-2 2.487634454055e-2 -9.656994855866e-3 4.675330317090e-2 -3.377781777888e-2 -6.002564729680e-2 -1.462547258877e-2 -3.129842232359e-2 -1.007375081040e-2 -7.609800088027e-2 3.937353281536e-2 -1.010387761536e-2 4.666054429837e-2 2.966578579284e-2 -3.075375985228e-2 2.635498391776e-2 -2.232056817362e-2 -2.533202930399e-2 7.568334798180e-3 -2.956663695500e-2 9.306359940210e-3 -9.183093084095e-4 9.321073969820e-3 -2.279547682574e-2 4.552438367192e-2 1.352221493424e-2 -1.281667868856e-2 -2.554790420357e-2 -1.822354470232e-2 -9.540332803162e-2 3.139278257245e-2 4.303367597534e-2 -2.449341299062e-2 -1.330370103392e-4 6.885046126535e-2 
-3.746396423454e-2 6.031772049241e-2 -7.241304005462e-2 -8.058663917267e-2 -2.445929658590e-2 -1.031400174211e-2 4.546150374290e-2 -3.096099540480e-3 -2.061370026265e-2 6.227069766802e-2 -5.250691375206e-2 -8.652758494303e-3 -1.796401039610e-2 6.020079579781e-3 3.726266272150e-2 2.523200332117e-2 6.271056999370e-2 -1.234711861367e-1 -1.016700822313e-2 6.281503466540e-2 3.921614670470e-2 1.629284331352e-2 -1.383754111922e-2 7.919908168510e-4 -1.905871110421e-2 -2.308098619707e-3 -3.329660204622e-2 -1.094610518794e-2 1.052511178037e-2 4.672373918483e-2 1.849977790464e-3 -6.530314094068e-2 6.699432197678e-3 -1.046935861611e-2 4.248104371319e-2 -3.028288063429e-2 2.353449956912e-2 -1.537772796783e-2 -7.183579195416e-3 1.094215097592e-2 1.525412651429e-2 -9.681365290653e-3 -4.854502206715e-2 5.213073255195e-2 -3.987467566601e-2 -4.307997831293e-2 9.726496698704e-4 1.139261377619e-2 -1.773623251828e-2 -1.591842268182e-2 -9.674461230380e-2 -5.127226935246e-2 -5.969777669646e-2 1.058213440397e-1 -4.879213847288e-2 
5.282780420889e-2 -2.341065554887e-2 -7.575483190353e-2 -3.800841707295e-2 -1.078776373475e-1 -1.583801277262e-2 3.368421171843e-2 2.285860152362e-2 3.225451606212e-2 -4.898691185928e-2 3.421516354482e-2 6.533018451461e-2 5.403284679773e-2 -2.987577262167e-2 2.135753801236e-2 3.768775623905e-2 -4.090187723456e-2 2.756156372389e-2 -1.372687225020e-2 -4.936949267510e-3 3.291457358054e-3 8.275754540547e-3 5.822714754576e-2 3.603854494244e-2 -6.569293602969e-2 -1.328623137784e-2 -1.071013584694e-2 3.152999466483e-2 5.421813569943e-2 2.399027894179e-2 2.275781915880e-2 -2.376502405480e-2 -9.958783128297e-3 -7.158915038633e-3 5.364821451583e-2 -1.879471583361e-2 -2.442439728342e-2 -3.631399105411e-2 -2.942868108011e-3 1.576054027610e-2 -1.068075369144e-2 -5.409475931389e-2 -2.229566470211e-2 -5.794105754496e-2 -3.521780172996e-3 1.378626276638e-2 2.007289606640e-2 1.267398956341e-2 2.039857440154e-2 -6.440615872518e-2 1.591849732519e-2 2.741616054326e-2 -6.907815665326e-3 1.434237796240e-2 -7.998070405601e-2 
5.700099339925e-3 1.437707945739e-2 3.153800437246e-2 5.342396297961e-2 3.938287347164e-2 1.882013314986e-3 -3.489389139582e-2 4.483518349498e-2 -9.656052277204e-3 -3.197569884314e-2 5.823389021880e-2 8.974980746615e-2 6.291467665482e-2 4.144053459948e-2 -8.396284367057e-2 3.578490042476e-2 4.493584719332e-2 -2.172810243475e-2 -4.247914596190e-2 -3.182558658369e-3 -3.778402142443e-2 2.170494330570e-2 3.449614239212e-3 3.031843300100e-2 -1.027233386580e-2 5.193147738981e-2 1.597786939943e-2 -6.585280898078e-3 2.093703059372e-2 2.655157449479e-2 2.461676638047e-2 6.270323776733e-3 -3.247221379355e-2 -3.859560996864e-2 -2.471052712212e-2 -3.991227930892e-2 -8.485542468159e-3 -3.546439785136e-2 -1.300849354079e-4 4.032183714431e-3 -3.081432585339e-2 2.061314682213e-2 -4.352597553653e-3 -1.246604260377e-2 -5.464713628911e-2 -4.913864943095e-2 -4.439319366964e-2 7.532217667309e-2 1.387375340257e-3 3.123298705271e-2 1.743224869647e-2 9.863428467441e-3 -4.916225608426e-3 2.198685425499e-2 -1.171936514438e-2 
7.004698858259e-2 -5.540315680016e-2 -1.615418440512e-2 5.216289029518e-2 5.909293276828e-2 -1.263423346820e-2 5.410625362636e-2 -3.181290929174e-2 1.689920034455e-2 2.491520125347e-2 -2.397874463704e-2 1.819500415669e-2 -1.802917148122e-2 -1.357273484099e-2 -2.913284045485e-2 8.041744647484e-2 -6.207659025137e-2 -2.241627605724e-3 -1.757584572191e-2 1.052378923957e-2 2.913365371737e-2 -1.109796786330e-2 -6.736677034438e-3 1.786934669769e-2 -2.791783572430e-3 -2.106194748123e-2 -3.819279283738e-2 -2.444574296702e-2 -4.296415134244e-2 -2.294178229456e-2 -7.142407846162e-3 -5.214151676880e-2 2.064479176705e-2 -7.002783476670e-3 9.560077620311e-3 -1.711678379353e-2 -2.672988106457e-2 8.962285049241e-3 5.651709374331e-3 -2.094676064461e-2 -3.661999113593e-2 1.641866917082e-2 8.008435147803e-3 -4.767900376662e-2 -2.870369877376e-2 -2.838858220466e-2 4.873426758628e-2 2.667997920730e-2 -1.001997027487e-2 3.288260215681e-2 -1.966997167976e-2 -3.852568647659e-2 -2.030642681838e-2 5.136336961263e-2 2.593516601521e-3 
-4.147387264778e-2 1.412668239008e-2 -1.127117586524e-2 4.128411352213e-3 2.131551715910e-2 4.614741348987e-2 1.229979216645e-2 1.704351309365e-2 -4.627012697033e-2 -6.384061763022e-2 1.172064127650e-2 -4.681841729057e-2 7.647582050313e-2 2.961778721326e-2 1.769353969583e-2 -1.594643350901e-2 7.399950541392e-3 -2.530618194055e-2 2.344410471687e-2 4.538284130573e-2 1.098794721605e-2 5.937479849064e-2 7.642282089953e-3 -1.926887923341e-2 -2.668587606938e-3 -2.416921849897e-2 -1.820816040755e-2 -4.337597914096e-2 -9.905256708852e-3 -2.274609013333e-2 3.975125707776e-2 -2.815844822757e-2 5.566379266125e-3 -4.105022327057e-2 2.991357149912e-2 5.546865728730e-3 -3.278748018431e-2 -5.771039005326e-2 -2.022529278752e-2 -1.980820257032e-2 -3.770885222618e-2 4.453164093297e-3 -4.646194274789e-2 2.909486334462e-3 3.071046405626e-2 2.580170159088e-2 1.794703230799e-2 6.585870044788e-3 3.670581771253e-2 -4.089581505306e-2 -1.295013306461e-2 4.957465949133e-2 1.773321975125e-2 6.524858139409e-3 1.155459545739e-2 
1.239993754977e-1 -4.310807184467e-2 2.860465888938e-2 -5.944595221091e-2 -1.203276647379e-2 9.594108686724e-3 1.544553543902e-2 1.059109985975e-2 1.177771232649e-2 9.556379063451e-2 -5.185251288291e-2 -3.624201685784e-2 4.133068564999e-2 -4.805592364771e-2 -2.058696877664e-2 -4.640247316698e-2 -3.816346082478e-2 1.882307167161e-2 -1.633480524120e-2 4.425802040827e-2 1.729259898983e-2 -3.056224164864e-2 -1.524566022031e-2 -1.769401595032e-2 -4.243740209860e-2 -2.587326319237e-2 3.076851501680e-2 -4.744310892601e-2 -5.044660011273e-2 -7.348075657370e-3 -1.719648982481e-2 -1.274932293034e-2 8.963050342781e-3 -2.465168484054e-2 3.652167541093e-2 3.012825485179e-2 2.701589138829e-2 -2.686003940234e-2 5.926573853847e-2 1.380899679308e-2 -1.830268084547e-3 1.642989877450e-2 3.129770759006e-2 1.426047141407e-2 -4.253224723427e-2 9.655513991261e-3 1.646508095749e-3 6.594397092089e-2 -2.643910730246e-3 1.059880500094e-2 -3.128099090531e-2 -5.882469195232e-2 -3.894836547744e-3 -2.506344124613e-2 -3.990953624202e-3 
1.367552775883e-2 7.209141330064e-2 -2.856194761417e-3 -5.155916790778e-2 -1.775233731259e-2 -4.325181525206e-2 -3.482995276207e-2 -1.138061281312e-1 -3.927981431990e-2 -5.402486833794e-2 -8.886780525330e-3 -1.272567697165e-3 -1.328902428183e-2 -6.748745029220e-2 5.168959267692e-3 -2.972220639146e-2 4.694523702817e-2 -4.150979279614e-2 -9.722450825809e-3 1.468181410262e-2 -3.378756070711e-2 1.550042675353e-2 7.087051542368e-3 1.460398397786e-2 9.009232695647e-3 -6.921487650308e-3 6.031947526839e-2 -6.563008978898e-3 3.449192269680e-2 2.592944931529e-2 4.564283798591e-2 5.807937705084e-3 1.835793790522e-2 2.297778695020e-3 -6.744172118606e-3 -6.900055499429e-2 -3.353836277462e-2 -1.479822555200e-2 1.136673278871e-2 2.439667395402e-2 -4.881100976018e-4 -1.023636460841e-2 -2.994888305092e-2 4.801038851789e-3 -1.833224003380e-2 2.267445665086e-3 7.880307933139e-3 -1.338060160169e-2 5.381780639798e-3 -7.034801766187e-2 -2.866260043981e-2 2.517616074695e-2 2.232439280682e-2 9.138899628387e-2 5.708287216762e-2 
5.199966491727e-3 -4.169818336212e-2 -3.627672555925e-3 3.254136914297e-2 7.287012729423e-3 2.075178456900e-2 -2.168194121556e-2 -1.414489652121e-2 4.135302383514e-3 -5.669934345046e-2 6.501499990311e-2 1.041539315686e-2 -5.106684212975e-2 -5.662934969169e-2 1.676080455697e-2 1.509591259106e-2 1.772623988052e-2 6.649283928463e-3 1.201549475631e-2 -4.034374589145e-2 3.479457014516e-2 -3.361423711301e-3 5.213331955243e-2 5.870992720323e-2 3.653680802585e-2 -5.117367042032e-2 -1.248538971329e-3 -4.463135517652e-2 5.232447275852e-2 -4.300900731944e-2 8.656991954516e-2 -3.107062132946e-2 2.624329597941e-2 -2.421339438246e-2 1.927903026320e-2 -2.617841833903e-3 -2.112629647519e-3 -3.535005159184e-2 7.219688097641e-2 -1.179394240870e-2 2.217189827764e-2 8.989368938652e-3 3.132126892837e-2 1.302052251621e-2 1.852549920885e-2 -3.231939470624e-2 2.171189226166e-2 2.739060727839e-2 -2.158594790942e-2 -4.791375077436e-3 -2.397676242640e-2 2.526479536739e-3 1.484657845946e-2 3.391913609002e-2 -2.823048809197e-2 
1.789726922505e-2 3.426880324179e-2 7.568724365505e-2 -1.282722955125e-2 1.692812961370e-2 -2.881682342831e-2 -1.355076678665e-2 -2.031371085647e-2 1.240539120957e-2 1.748396620434e-2 2.543074231259e-3 2.466554035611e-2 3.057553697309e-2 -2.033262166814e-2 -2.855054667764e-2 -9.703998808594e-2 3.342562394345e-2 -1.845246896229e-2 5.020712465542e-3 9.789483716279e-3 -5.445352255674e-2 1.198347161581e-2 -9.331598133602e-3 1.267146372322e-2 -5.170351604265e-2 -3.038503079677e-2 -9.828811516393e-3 -3.718394311931e-2 2.948519665078e-2 -5.073121949136e-2 7.188364241838e-3 6.067409661852e-2 4.082317179929e-2 3.664217512213e-2 1.566519577583e-2 -2.592943686732e-2 2.438798232550e-2 -2.497372569782e-3 1.157895832890e-1 4.035581915538e-2 -4.807942031774e-3 -1.793444796085e-2 4.502910476054e-3 7.579112186286e-3 -4.692827931800e-3 9.040631925341e-2 7.517293053754e-3 -2.913699027938e-2 -3.999445583474e-2 1.166016475045e-2 -9.744121169658e-3 1.624328313113e-2 2.531844279868e-2 3.921321850899e-3 -2.805888669354e-2 
4.849390571171e-2 5.633312673600e-2 1.482110369820e-2 -2.345113572420e-2 -7.950237369806e-4 1.719683822677e-2 -8.235845711296e-3 -3.179186197880e-2 4.711437847332e-3 6.862941034674e-2 -6.035136549338e-2 1.011810433741e-1 -1.314956865689e-2 -4.808127324016e-2 -1.806071280153e-3 -3.152163565908e-2 1.641741011669e-2 1.302858191864e-2 -1.581356180388e-2 5.276446192609e-4 -2.517358724452e-2 1.464750402130e-2 1.508301639898e-2 -2.649203920278e-2 -1.361011060562e-2 2.626773940400e-2 -1.894055961438e-2 -9.499566093785e-3 4.704016445167e-2 1.877525642791e-2 -1.277450833706e-3 -4.611298309382e-3 3.389880236640e-2 1.442388399110e-2 -1.683792127462e-2 2.087542511037e-2 -1.552822961887e-2 -2.168018920241e-2 8.464590272157e-2 2.902315349692e-2 -1.781890013334e-3 5.092266634252e-2 4.487090351535e-2 -1.834586625599e-2 -2.492761266893e-2 2.304265319698e-2 -7.907171750873e-3 -3.487289427208e-2 -3.679925536286e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.071574434512e-2 1.648109493817e-2 -3.005934435242e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.239993754977e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.599145151815e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.239993754977e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018358151264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926351284320e-1 5.101466019123e-1 4.601959216618e-1 7.590991351684e-1 4.542475376486e-1 5.066107257267e-1 1.811794304074e-1 4.900956692343e-1 4.937353733549e-2 3.337214381415e-2 4.779292086880e-3 3.064307040047e-2 4.597995743576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019059808604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979171943023e-1 5.066040755783e-1 4.649134494419e-1 7.590652273679e-1 4.556283320817e-1 4.770117891055e-1 1.838809049999e-1 5.117090037716e-1 4.598058941902e-2 2.671071216536e-2 5.194443223590e-3 3.536049910524e-2 4.908358804182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990009509549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864755685360e-1 5.877523663479e-1 3.904601765491e-1 5.872900863257e-1 3.925778291239e-1 5.411642791439e-1 3.016119703172e-1 5.127468880441e-1 5.083710924261e-2 6.328194324599e-2 5.968097401317e-2 5.974302526663e-2 5.638729339237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033919186100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132972465464e-1 4.998323452823e-1 4.609509108557e-1 7.644584471146e-1 4.856022605676e-1 5.040160279654e-1 1.844922404208e-1 4.614517360254e-1 4.896507494629e-2 3.029326544795e-2 9.649632692799e-3 2.562408639057e-2 4.528591184407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014238134438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935966754385e-1 5.100270412655e-1 4.515194884479e-1 7.619024749573e-1 4.611213951643e-1 5.073215123040e-1 1.824613607541e-1 4.855241773654e-1 4.795744350094e-2 3.220686896070e-2 5.245030556884e-3 2.862145984412e-2 4.673320587862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992373966104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954284047829e-1 5.842646304876e-1 3.952340892397e-1 5.911062717526e-1 3.955199896448e-1 4.978465690101e-1 2.918644465960e-1 5.559151838718e-1 5.649952757644e-2 5.721534681458e-2 6.001829197005e-2 6.206369336821e-2 4.939752098929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977120490428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942065978529e-1 5.863138818483e-1 3.954996379735e-1 5.794304266036e-1 3.862120385583e-1 5.068665784431e-1 2.854717708416e-1 5.633029861300e-1 5.298950008219e-2 5.035827063597e-2 6.402959288499e-2 6.305379457436e-2 4.938541399898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019025032141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888358405577e-1 5.114348698988e-1 4.561319840402e-1 7.649373450108e-1 4.629723770143e-1 4.997536635250e-1 1.861189121529e-1 4.848041664003e-1 4.769155567112e-2 3.288915447585e-2 5.969788528343e-3 3.016958586372e-2 4.731578900219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989651148535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765354661951e-1 5.195487117620e-1 4.510715854804e-1 7.544984254831e-1 4.337946580924e-1 5.022933780899e-1 1.778189808530e-1 5.110414820872e-1 4.767726395164e-2 3.192591763702e-2 2.670398136019e-3 3.391468734495e-2 4.686019342203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996599376701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751568784433e-1 5.208388149051e-1 4.416464164047e-1 7.504310942630e-1 4.511206426019e-1 5.054562291171e-1 1.805771580351e-1 5.037405976780e-1 4.654031959547e-2 3.505880865941e-2 3.132547853531e-3 3.436674307079e-2 4.853312607314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007570560295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923333377756e-1 5.117301972555e-1 4.303152075514e-1 7.458696815802e-1 4.741446434924e-1 5.151862635683e-1 1.877466068262e-1 4.847355335151e-1 4.639580948571e-2 3.490269293785e-2 6.336880933035e-3 2.872135341872e-2 4.915235195474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974885065159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913897293682e-1 5.856581876547e-1 3.971696639612e-1 5.726267613827e-1 3.834509814598e-1 5.461186262047e-1 2.944456481655e-1 5.253633027603e-1 4.947723197713e-2 5.847295141897e-2 6.726393351126e-2 5.207183418074e-2 5.137621311421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020146277289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962356973346e-1 5.077296890903e-1 4.600955530830e-1 7.695606377396e-1 4.535112204897e-1 5.019676232079e-1 1.774912898619e-1 4.916832671586e-1 4.864830404564e-2 3.266583678614e-2 3.749022583462e-3 2.989055284026e-2 4.691758306853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019145387082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974999171822e-1 5.070552031789e-1 4.633074155213e-1 7.563997054300e-1 4.591454401594e-1 4.791884619937e-1 1.836306684505e-1 5.105193008579e-1 4.525885667697e-2 2.718792027203e-2 4.820137202067e-3 3.593525048107e-2 4.919710967572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990360608425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886358387810e-1 5.859824769539e-1 3.861206027652e-1 5.920921198135e-1 3.952485992582e-1 5.428453410228e-1 3.004393770417e-1 5.102123223090e-1 5.092029367015e-2 6.233051082324e-2 5.904186221360e-2 5.943955560958e-2 5.705170816261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037428579964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103527784994e-1 5.012597278064e-1 4.631991401318e-1 7.694687949420e-1 4.826053324490e-1 5.004062250122e-1 1.859229191365e-1 4.636970314773e-1 4.872544664209e-2 3.020487151044e-2 9.482504919278e-3 2.588485863109e-2 4.621894880682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014871989305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950184146690e-1 5.094554289146e-1 4.559132864993e-1 7.615507333730e-1 4.649809606778e-1 5.036880171682e-1 1.802335623145e-1 4.829605175229e-1 4.751014305468e-2 3.294729429594e-2 5.112782964767e-3 2.863407805673e-2 4.686676979399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988949563271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950359220858e-1 5.846993563793e-1 3.879176639607e-1 5.972730421667e-1 3.952832541740e-1 5.024716724620e-1 2.894239729285e-1 5.537744859277e-1 5.744120153943e-2 5.796811253647e-2 5.740020059289e-2 6.067021785477e-2 4.959046066326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976973418328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897785796876e-1 5.879297114646e-1 3.992573360122e-1 5.668480165986e-1 3.865835862291e-1 5.073670304755e-1 2.932348774802e-1 5.645374274030e-1 5.198383140940e-2 4.839721939105e-2 6.793652923662e-2 6.433344864196e-2 4.878582429847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011686878744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874559830047e-1 5.125280593234e-1 4.565180777012e-1 7.525254123745e-1 4.573176415918e-1 5.036305800670e-1 1.918012573981e-1 4.877075552652e-1 4.814368366505e-2 3.126069250433e-2 6.801979019785e-3 2.939602098960e-2 4.659993583928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997398696350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782451126543e-1 5.187096329632e-1 4.490743850602e-1 7.616125282775e-1 4.438782388450e-1 5.048943903226e-1 1.734521915441e-1 5.037934074937e-1 4.803624388656e-2 3.227491414371e-2 1.851687573774e-3 3.470893879702e-2 4.686702478847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999263918607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828164341654e-1 5.162854201641e-1 4.445517329707e-1 7.578103108133e-1 4.520505508727e-1 4.991175080806e-1 1.764939992303e-1 5.050262004728e-1 4.555042051574e-2 3.324412372216e-2 2.709582244453e-3 3.476424030957e-2 4.884339504548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995092251568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770076243431e-1 5.196257207576e-1 4.367394647587e-1 7.499750996576e-1 4.505977165697e-1 5.062254327879e-1 1.797134668553e-1 5.078032473840e-1 4.559168278387e-2 3.361197476429e-2 2.614544486810e-3 3.572502078844e-2 4.986125563074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014663301957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942842120377e-1 5.091863546424e-1 4.449969891280e-1 7.607931250063e-1 4.753457426499e-1 5.092770544553e-1 1.831894695419e-1 4.770477264664e-1 4.731875525872e-2 3.241373428240e-2 6.340335551854e-3 2.745288516371e-2 4.701691777262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013259221961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969062337555e-1 5.084074670781e-1 4.485719795680e-1 7.472680149707e-1 4.680206319340e-1 5.043799267373e-1 1.882151850211e-1 4.885422481960e-1 4.729123617922e-2 3.423463271891e-2 6.011411598950e-3 2.781002010901e-2 4.760023409459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023960143644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966045502697e-1 5.069584905497e-1 4.675040786199e-1 7.712125415816e-1 4.539568549023e-1 4.768778714871e-1 1.785960005005e-1 5.100843643276e-1 4.636629509529e-2 2.637522541954e-2 4.662799816975e-3 3.556458695513e-2 4.919648411898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986475477425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906952869606e-1 5.884040925283e-1 3.867958823507e-1 5.742195746819e-1 4.108005750977e-1 5.457537669107e-1 2.937892035267e-1 5.131722320312e-1 4.876699319329e-2 6.224188957279e-2 6.399138384798e-2 5.442261035432e-2 5.342198636866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974523725510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872989131100e-1 5.907030037063e-1 3.927027329522e-1 5.827916197304e-1 3.788614672030e-1 5.477683154514e-1 2.841462282059e-1 5.302537952419e-1 5.098441373061e-2 5.692859391675e-2 5.917405484010e-2 6.045428803340e-2 5.245629938812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978719043912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939612140572e-1 5.832225715143e-1 3.873993038857e-1 5.855017888301e-1 3.980161425232e-1 5.457422531926e-1 2.919234209426e-1 5.148431934408e-1 4.962146118766e-2 5.904077901532e-2 6.376553488730e-2 5.318622868493e-2 5.249515175047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990076195002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915507390589e-1 5.836784255074e-1 3.984794713162e-1 5.811206623073e-1 3.938234879040e-1 5.362099018219e-1 3.033093720513e-1 5.150067739935e-1 5.120956735934e-2 6.269909449348e-2 6.190101082439e-2 5.721265830285e-2 5.387503006157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035575849679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116502793689e-1 5.010679559506e-1 4.688801190174e-1 7.731844535497e-1 4.674384417482e-1 4.751360677559e-1 1.767231783858e-1 5.006263849863e-1 4.692106713494e-2 2.664331165886e-2 7.703920824474e-3 3.094460565260e-2 4.865606364570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998668835843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744002843927e-1 5.190284623600e-1 4.444004580601e-1 7.522934520058e-1 4.469367318777e-1 4.999697776307e-1 1.841784113089e-1 5.080849456955e-1 4.672920556839e-2 3.466295871761e-2 2.212044550282e-3 3.751018714207e-2 4.826191653364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995429301553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767151004393e-1 5.186866159968e-1 4.497500269552e-1 7.521129955219e-1 4.348760449284e-1 5.022461034831e-1 1.808866318240e-1 5.132428895344e-1 4.744226473836e-2 3.370226164184e-2 2.782178218742e-3 3.570260927146e-2 4.728357899983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012986555170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890119696110e-1 5.123411975273e-1 4.424398424378e-1 7.508244265893e-1 4.698676153909e-1 5.161958884942e-1 1.883253117837e-1 4.794684253948e-1 4.976146724463e-2 3.519132057729e-2 5.733422797304e-3 2.802744238197e-2 4.579822493978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010457574635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907155756765e-1 5.114574908840e-1 4.441846094807e-1 7.564466288235e-1 4.643848060192e-1 5.157199605039e-1 1.841359879432e-1 4.803361306820e-1 5.000807956378e-2 3.407705996904e-2 5.389722861498e-3 2.813211076490e-2 4.546941146254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971918919269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907191851392e-1 5.881224012912e-1 3.867345401079e-1 5.737030747966e-1 3.882415204209e-1 5.505950347879e-1 2.899014223194e-1 5.271498394752e-1 5.009088530041e-2 5.846587822417e-2 6.565509266521e-2 5.158459018522e-2 5.095545455633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997217959098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798624076241e-1 5.166831134216e-1 4.555987773176e-1 7.532647979720e-1 4.448029574451e-1 5.006467190629e-1 1.835312648218e-1 4.972251374547e-1 4.860613859966e-2 3.591479929141e-2 3.399927806934e-3 3.240895605707e-2 4.527296222281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997609317889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779152661032e-1 5.177842640736e-1 4.437630137640e-1 7.616051899771e-1 4.474144353878e-1 5.018241787694e-1 1.769122969012e-1 5.061691022061e-1 4.683996002036e-2 3.305346510297e-2 2.570703740290e-3 3.426764046524e-2 4.748980137749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999207054245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771956831783e-1 5.188856526407e-1 4.411389177733e-1 7.568582732234e-1 4.516185828818e-1 5.068790657525e-1 1.771261222529e-1 5.039020025351e-1 4.675882534307e-2 3.499031143356e-2 2.153843593587e-3 3.370647880705e-2 4.799329483012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996534603257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798407746073e-1 5.176408304708e-1 4.511499430363e-1 7.598018528385e-1 4.391119619098e-1 5.024476579832e-1 1.747354394045e-1 5.071633805871e-1 4.784181785569e-2 3.527104211298e-2 2.094461607263e-3 3.287003390867e-2 4.656540693471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001331812813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823628325393e-1 5.153796495999e-1 4.485029019190e-1 7.679604376817e-1 4.470224238499e-1 4.973694131011e-1 1.719016843254e-1 5.057421218036e-1 4.629549202958e-2 3.539507193638e-2 2.058239518563e-3 3.351918952865e-2 4.782235497983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998148284207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832146052419e-1 5.155145279191e-1 4.476202730457e-1 7.651104522225e-1 4.490908078209e-1 5.089107227396e-1 1.679367301701e-1 4.964649566256e-1 4.860695625363e-2 3.587153426936e-2 1.937915572961e-3 3.250506253702e-2 4.536373978860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999920314784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847049020121e-1 5.147691191474e-1 4.458188915283e-1 7.687708133349e-1 4.508339968531e-1 5.087048806351e-1 1.676507692845e-1 4.949557299187e-1 4.874454364513e-2 3.588833115601e-2 1.681284078890e-3 3.196748348176e-2 4.542956970750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993157663461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767985407385e-1 5.181314071130e-1 4.506728736193e-1 7.498419938883e-1 4.440634588035e-1 5.048862689272e-1 1.856391062545e-1 4.976646211258e-1 4.898146704173e-2 3.570186477294e-2 2.988173157263e-3 3.195228348369e-2 4.583560453489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013126750920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914476919389e-1 5.106742481260e-1 4.749412286404e-1 7.503816102299e-1 4.415051517176e-1 4.692059663627e-1 1.911855208869e-1 5.219151018751e-1 4.587285609724e-2 2.526710092213e-2 6.660018842466e-3 3.554232452629e-2 4.852793075461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999384796805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768474185987e-1 5.186143365457e-1 4.448111730059e-1 7.610536839883e-1 4.454285057059e-1 5.036105454168e-1 1.757934851741e-1 5.069221642844e-1 4.733646797891e-2 3.335568464917e-2 1.963506604939e-3 3.606896707478e-2 4.757885777751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993565514452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792843869949e-1 5.189441908170e-1 4.487751105312e-1 7.460653066297e-1 4.464835199041e-1 4.996603832073e-1 1.828351618480e-1 5.074309708055e-1 4.709351762152e-2 3.255962576626e-2 3.885887876295e-3 3.326058501230e-2 4.728686743752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016721170559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988361366443e-1 5.049933306286e-1 4.910882156555e-1 7.458393694777e-1 4.484340949832e-1 4.548469865713e-1 1.972379041081e-1 5.141446245985e-1 4.537479812421e-2 2.518745846322e-2 8.599460164280e-3 3.470423117733e-2 4.743455996241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994903499576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756767241277e-1 5.195120848635e-1 4.463027546180e-1 7.466685671978e-1 4.398865393292e-1 5.085170173429e-1 1.862388685544e-1 5.048394941432e-1 4.879700627284e-2 3.647224640314e-2 3.015739636317e-3 3.292423165278e-2 4.605222543379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991856449449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758662918412e-1 5.212379016380e-1 4.418068139445e-1 7.500517641461e-1 4.444839704038e-1 5.050392842815e-1 1.785079445916e-1 5.104838984193e-1 4.764556895042e-2 3.255830330576e-2 2.602813334812e-3 3.374772331292e-2 4.782417127933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998462307289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753117587422e-1 5.199625035866e-1 4.504083164104e-1 7.495271160821e-1 4.400294415481e-1 5.006361690955e-1 1.803932177306e-1 5.133687134932e-1 4.710519078375e-2 3.223394482136e-2 2.809957032535e-3 3.885387199154e-2 4.782210597166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025716907763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047882816623e-1 5.006779047049e-1 4.772203080839e-1 7.773252333219e-1 4.518208155952e-1 4.664284467914e-1 1.769643898504e-1 5.084545584149e-1 4.589934738646e-2 2.665491876677e-2 6.302608112951e-3 3.528706572305e-2 4.789302934875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998195738062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760829719475e-1 5.194331514446e-1 4.435721784458e-1 7.569025089950e-1 4.433472301946e-1 5.067793421524e-1 1.793208893253e-1 5.085221797864e-1 4.724075515221e-2 3.448938513004e-2 2.001856245892e-3 3.282180367698e-2 4.768148556518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994971280168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801310759617e-1 5.174216607969e-1 4.442685913007e-1 7.599376030723e-1 4.440757038796e-1 5.059515704421e-1 1.755178271859e-1 5.049890161581e-1 4.784542959293e-2 3.350060343431e-2 2.371460794285e-3 3.224169721257e-2 4.671904033680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002996103680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824786142687e-1 5.156516204742e-1 4.526919487905e-1 7.525041784032e-1 4.443940434515e-1 5.023292826515e-1 1.781316267706e-1 5.061596614394e-1 4.814324162713e-2 3.327674255331e-2 3.058588178240e-3 3.750200376950e-2 4.667455130196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022156353463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033607363857e-1 5.034654708137e-1 4.805909963253e-1 7.593581988571e-1 4.532890306763e-1 4.644750263550e-1 1.862725195054e-1 5.104064063957e-1 4.537078795178e-2 2.551686553180e-2 7.169895733776e-3 3.494583078667e-2 4.793458814527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996880759834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795509800135e-1 5.174953746085e-1 4.484235180283e-1 7.545707652003e-1 4.449120026032e-1 5.057902648579e-1 1.785485541605e-1 5.025601508520e-1 4.834726536410e-2 3.505627350585e-2 2.847753294475e-3 3.244968113879e-2 4.632817620644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993515595983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798327816576e-1 5.183367461024e-1 4.442948075571e-1 7.589070095868e-1 4.451724965018e-1 5.040636180550e-1 1.724546672582e-1 5.080761459976e-1 4.695399952755e-2 3.294326324168e-2 1.970054001986e-3 3.269754398657e-2 4.781246250863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993456431511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775322392955e-1 5.192500327622e-1 4.474201931544e-1 7.519791922309e-1 4.439484203340e-1 5.006763732126e-1 1.802469973026e-1 5.078754811297e-1 4.744894708474e-2 3.275565775041e-2 3.429597868626e-3 3.389411550453e-2 4.699918388029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995340801691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762365206613e-1 5.183918449045e-1 4.554119934678e-1 7.478671684122e-1 4.454663526679e-1 4.978818208287e-1 1.881082074523e-1 4.989080881691e-1 4.844235832844e-2 3.571881571118e-2 4.473073507795e-3 3.299959906032e-2 4.543495851985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011173005619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906773976421e-1 5.106527234599e-1 4.709083603130e-1 7.613160154270e-1 4.431710626880e-1 4.697934269270e-1 1.844607883727e-1 5.189480921408e-1 4.587451896304e-2 2.601112271280e-2 6.118473258549e-3 3.473488387580e-2 4.850613983842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996621730089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775465461036e-1 5.188041447004e-1 4.440261591901e-1 7.526949655864e-1 4.486536065054e-1 5.082768499790e-1 1.782858681081e-1 5.027704054784e-1 4.796799002918e-2 3.441677003597e-2 2.657348464459e-3 3.406937628063e-2 4.645169962735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997511616456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793310224214e-1 5.179733195156e-1 4.447330398575e-1 7.658440752010e-1 4.486263696309e-1 5.071295204941e-1 1.710941910693e-1 5.002261145525e-1 4.839358766924e-2 3.392314226908e-2 1.867308432735e-3 3.195216211009e-2 4.641776323242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001111320719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764842903455e-1 5.192542445292e-1 4.522293399214e-1 7.575401726801e-1 4.451697671449e-1 4.943946674374e-1 1.813933627431e-1 5.072043073217e-1 4.617385081315e-2 3.555539054118e-2 3.089437817127e-3 3.445395901350e-2 4.816853041107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002509610128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818964740443e-1 5.158346278091e-1 4.462273941808e-1 7.599815405928e-1 4.511959971411e-1 4.986247880428e-1 1.763299453871e-1 5.054298146542e-1 4.646899415598e-2 3.371145094558e-2 2.612511578243e-3 3.624210253319e-2 4.795396906312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994175292553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755923322091e-1 5.199491073854e-1 4.427372927961e-1 7.498382349369e-1 4.386721426620e-1 5.099005507424e-1 1.811291059832e-1 5.083269536216e-1 4.850202586022e-2 3.437027744153e-2 2.381066699458e-3 3.604866703086e-2 4.672753518375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016337963298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942322381286e-1 5.095982558250e-1 4.401472886724e-1 7.571087807408e-1 4.770522366092e-1 5.119773452953e-1 1.869485328423e-1 4.773699409064e-1 4.790401773673e-2 3.418868235852e-2 6.007280955356e-3 2.674824137217e-2 4.705512185530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983278689519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886868025982e-1 5.877052506485e-1 3.826622609615e-1 5.773759325122e-1 3.988377105486e-1 5.507245248715e-1 2.971866372893e-1 5.176188138828e-1 5.023750604354e-2 6.183707875054e-2 6.393876627029e-2 5.323311333185e-2 5.323429181046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017029057057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885691490780e-1 5.120855007805e-1 4.732692666002e-1 7.598225418815e-1 4.447865857857e-1 4.721979505621e-1 1.851939002314e-1 5.162236791144e-1 4.595614335379e-2 2.549647907592e-2 5.936943796712e-3 3.884387794744e-2 4.864703884937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014871819219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898973537945e-1 5.128403519812e-1 4.738051255776e-1 7.595987345119e-1 4.341222727857e-1 4.736062563438e-1 1.785260877272e-1 5.268613871184e-1 4.647383598342e-2 2.598188368498e-2 4.679898851493e-3 3.924586299199e-2 4.923276786649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979628756427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887583905443e-1 5.873848836932e-1 3.870569030931e-1 5.846250604611e-1 3.834493873065e-1 5.486895158872e-1 2.936535334330e-1 5.245337239210e-1 5.146320829713e-2 5.915160266594e-2 6.163134509079e-2 5.564563194057e-2 5.358557009355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014434796574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950102710537e-1 5.080168191698e-1 4.396953201543e-1 7.588066642952e-1 4.692704094806e-1 5.124283769661e-1 1.869237244798e-1 4.832567020231e-1 4.744076694020e-2 3.360663180197e-2 5.596377541325e-3 2.727615366395e-2 4.710657900437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011209947818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912182693340e-1 5.094629060085e-1 4.575601662138e-1 7.607793123802e-1 4.443025051553e-1 5.045245935679e-1 1.845664655275e-1 4.964707178436e-1 4.901275975785e-2 3.183427214890e-2 5.882232029704e-3 2.938505555772e-2 4.621069229256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996039052027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751710231888e-1 5.205392216020e-1 4.367059766368e-1 7.531723756721e-1 4.521584317814e-1 5.083893818582e-1 1.769117875220e-1 5.075957974273e-1 4.634719847326e-2 3.394962434229e-2 2.261168855806e-3 3.396461493638e-2 4.887244973046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994798850381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764129368632e-1 5.190646161562e-1 4.365406014457e-1 7.574374447955e-1 4.535862689103e-1 5.080794626628e-1 1.758927314827e-1 5.037855701870e-1 4.603859274929e-2 3.396916080462e-2 2.561127500591e-3 3.294927711290e-2 4.848105971026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017285795723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971221654543e-1 5.088807975538e-1 4.642778670350e-1 7.553405550136e-1 4.490337258245e-1 5.093459684787e-1 1.812291889941e-1 4.885550105591e-1 5.019224039426e-2 3.451530797233e-2 4.670159923718e-3 2.834089385483e-2 4.578191466497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034543247231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087659829147e-1 5.057279235048e-1 4.655564810271e-1 7.582094503664e-1 4.920145679248e-1 5.026399981713e-1 1.819437383474e-1 4.581268523134e-1 4.928426771304e-2 3.018437075874e-2 1.128965532687e-2 2.482099798242e-2 4.597896087969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976645739503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880356393453e-1 5.907225555073e-1 3.888827237149e-1 5.704768142784e-1 3.951246530103e-1 5.207787636636e-1 2.846961187650e-1 5.590225010923e-1 5.300893371132e-2 5.081135515604e-2 6.363846162022e-2 6.236638773781e-2 4.908083190004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995530028376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957905519527e-1 5.856368729464e-1 3.939668236589e-1 5.859744572647e-1 3.989204270011e-1 5.094271867468e-1 2.939259810294e-1 5.471150199929e-1 5.702519347062e-2 5.877267594309e-2 5.871485444918e-2 6.185677461013e-2 4.840320931000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024204979927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004312233887e-1 5.073484274188e-1 4.641039104320e-1 7.527056872862e-1 4.584834360216e-1 5.035713420678e-1 1.840829848539e-1 4.883332604751e-1 4.960546062186e-2 3.369762179564e-2 4.994567060833e-3 2.983750390869e-2 4.700955459614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988988197459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971859679374e-1 5.824748443900e-1 3.970108088721e-1 5.971968428776e-1 3.799281817274e-1 5.384702393731e-1 2.934260007282e-1 5.242190281558e-1 5.207277790125e-2 5.707709744405e-2 5.641521315025e-2 5.878556563835e-2 5.472562926336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976335476310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848928228980e-1 5.910434039164e-1 3.853362621151e-1 5.504620885423e-1 4.105229707372e-1 5.469518221669e-1 3.055304296383e-1 5.164250455587e-1 4.717426896945e-2 6.323524677329e-2 6.912850155023e-2 5.240322244793e-2 5.322939099602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021928436135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003250470991e-1 5.047169951142e-1 4.703638463402e-1 7.602443476167e-1 4.531068242822e-1 4.738700912846e-1 1.858866731039e-1 5.102816442193e-1 4.603577406946e-2 2.610916110511e-2 6.337973379397e-3 3.571568715066e-2 4.893437136960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993543837422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780237889922e-1 5.179199801093e-1 4.560764899866e-1 7.521096461846e-1 4.418124678630e-1 4.943131614735e-1 1.820224114713e-1 5.062158594845e-1 4.764289639245e-2 3.079094432235e-2 3.833439836394e-3 3.628464837127e-2 4.649810293474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977599140564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861602796233e-1 5.912448574204e-1 3.812936002437e-1 5.654626058041e-1 4.140167346399e-1 5.501855467933e-1 2.901470271015e-1 5.199382980534e-1 4.727250155470e-2 6.144978226413e-2 6.574420720583e-2 5.064174317627e-2 5.404195668334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996264339730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006204075860e-1 5.808862635269e-1 4.012398511512e-1 5.914472237706e-1 3.924510431425e-1 5.333932943307e-1 2.961609456960e-1 5.181703505271e-1 5.126465170023e-2 5.791458426562e-2 5.977195111634e-2 5.872224267121e-2 5.422153024552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019237644351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005991525537e-1 5.044562856552e-1 4.964665567708e-1 7.500702178905e-1 4.499446282047e-1 4.482222533990e-1 1.944533127703e-1 5.143130367266e-1 4.503069630875e-2 2.409068322564e-2 8.411386491291e-3 3.572413154295e-2 4.745530281153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995692563162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836476526983e-1 5.166885119678e-1 4.495488249248e-1 7.528253477214e-1 4.497129842636e-1 4.968541411555e-1 1.787268287423e-1 5.043756277969e-1 4.692534021066e-2 3.197826084653e-2 3.486003047446e-3 3.370863189653e-2 4.721440789036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974855696866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826711839648e-1 5.928629454599e-1 3.923921035321e-1 5.653388442268e-1 3.924694905958e-1 5.454528243577e-1 2.959770404701e-1 5.279791299505e-1 4.839675069805e-2 5.910002009384e-2 6.603334780769e-2 5.336843816386e-2 5.281357754531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028925612298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017272076304e-1 5.088650293165e-1 4.412720998628e-1 7.646435467353e-1 5.071701942251e-1 5.140974467572e-1 1.786220706284e-1 4.523768704278e-1 4.844609604227e-2 3.135052912932e-2 1.053694967709e-2 2.366965106553e-2 4.614792080059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993818526573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786367114760e-1 5.174480196461e-1 4.547040064742e-1 7.439878608045e-1 4.398716052840e-1 5.050285270048e-1 1.886915832324e-1 4.990639421031e-1 4.957108233299e-2 3.548944790235e-2 3.546643256422e-3 3.256205321596e-2 4.521704384060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990166692657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768341394328e-1 5.194602761580e-1 4.462664585019e-1 7.508751859133e-1 4.436896495684e-1 5.046613817985e-1 1.787840821971e-1 5.056990267416e-1 4.769327686178e-2 3.323163783569e-2 3.157499366894e-3 3.321334952681e-2 4.660072875423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035575999025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142630534698e-1 4.990060218639e-1 4.644481348284e-1 7.565403270882e-1 4.817251258071e-1 4.982852964133e-1 1.941267932185e-1 4.667923422820e-1 4.858172431594e-2 2.824439290261e-2 1.135946097738e-2 2.694866757394e-2 4.525465828387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983539452305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816585950423e-1 5.894774596854e-1 3.926247899224e-1 5.784188108697e-1 3.911490655468e-1 5.389765716166e-1 3.048047684264e-1 5.177625783980e-1 5.053371274837e-2 6.178952000399e-2 6.089200330667e-2 5.952247827958e-2 5.592909845913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020998817001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032934644598e-1 5.043094787535e-1 4.755387455282e-1 7.536015653181e-1 4.552886139808e-1 4.680975482545e-1 1.893516986138e-1 5.090993912238e-1 4.568275263007e-2 2.586795787390e-2 6.746051725631e-3 3.560307132150e-2 4.851847731733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018234335668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982692105546e-1 5.058213260879e-1 4.684955170080e-1 7.543675295950e-1 4.506184816480e-1 4.901693695141e-1 1.942135449569e-1 4.940824183429e-1 4.791408334044e-2 3.025996731217e-2 7.041062177454e-3 3.116714472084e-2 4.581468040944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011517748761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919779157492e-1 5.092872101481e-1 4.583412159673e-1 7.547491368525e-1 4.461701913589e-1 4.967542646641e-1 1.936905369353e-1 4.970199470671e-1 4.806282599149e-2 3.103995073851e-2 6.930232586297e-3 3.117212262806e-2 4.632219807439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991083153160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942519956169e-1 5.819951957018e-1 3.904623014423e-1 5.912826234466e-1 3.978655161602e-1 4.848405608232e-1 2.967775444109e-1 5.657204178883e-1 5.465143499715e-2 5.256968453357e-2 6.340638044276e-2 6.523072780174e-2 5.202876989435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993895276115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042108783288e-1 5.782697289679e-1 4.013594976557e-1 5.903070307632e-1 4.041259261164e-1 4.766546222481e-1 2.980181885694e-1 5.563241611380e-1 5.435084605427e-2 5.109557070068e-2 6.424014596993e-2 6.449251013776e-2 5.044616946468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008598606394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905684360661e-1 5.109915190865e-1 4.568103612980e-1 7.529630619281e-1 4.441190135144e-1 4.996847279601e-1 1.928952346454e-1 4.960263393153e-1 4.879475642195e-2 3.246695862414e-2 6.252180984684e-3 3.088244459849e-2 4.614357195081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016913157976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894949108890e-1 5.116604534116e-1 4.647302975433e-1 7.610301498261e-1 4.426430082878e-1 4.811911673132e-1 1.825584048233e-1 5.210966848741e-1 4.646326798833e-2 2.627231097568e-2 4.670493343687e-3 3.602986602415e-2 4.907214267535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998566607238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762979063017e-1 5.200219243096e-1 4.330588882627e-1 7.566732613058e-1 4.476804372062e-1 5.108668580439e-1 1.785999575620e-1 5.077153172175e-1 4.712922860924e-2 3.413936877831e-2 2.373558286134e-3 3.542345353497e-2 4.858644781991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994844158065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757851725245e-1 5.204685264327e-1 4.448538015540e-1 7.506985460822e-1 4.430021869723e-1 5.011998609445e-1 1.814961944120e-1 5.098644474476e-1 4.670889478834e-2 3.381995996712e-2 3.332864684699e-3 3.504103006288e-2 4.857267219230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016216545708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932737767179e-1 5.096967160329e-1 4.651911318618e-1 7.604873243857e-1 4.433115691238e-1 4.813946081758e-1 1.815163470863e-1 5.193478133540e-1 4.626449307306e-2 2.636926848278e-2 4.770258943555e-3 3.571091141796e-2 4.888232705257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995157467164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734534670834e-1 5.215683513976e-1 4.456155029663e-1 7.522064905633e-1 4.415710819921e-1 5.099043273171e-1 1.781237622054e-1 5.074444194948e-1 4.842402330838e-2 3.426922446807e-2 2.236086604177e-3 3.345059216689e-2 4.689013759638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992721998117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757298363775e-1 5.199709180535e-1 4.468983713204e-1 7.524879806663e-1 4.350868048910e-1 5.029626180959e-1 1.782705629462e-1 5.162686860656e-1 4.760189977548e-2 3.308389011277e-2 2.394781477448e-3 3.437997128026e-2 4.758567705435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996893671435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771788140233e-1 5.183662689062e-1 4.460868328179e-1 7.615401785324e-1 4.417490505943e-1 5.038501860487e-1 1.744241147377e-1 5.090331667458e-1 4.711177217920e-2 3.309758189169e-2 1.832561705398e-3 3.505784130267e-2 4.756530194978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998159291825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802591694142e-1 5.174567688290e-1 4.449551557713e-1 7.625814482820e-1 4.437857235874e-1 5.061985074413e-1 1.717601642249e-1 5.078230655786e-1 4.696111087780e-2 3.280991768751e-2 1.703072772106e-3 3.422585387974e-2 4.763933347940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020293455928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966078221732e-1 5.077430543233e-1 4.663479472502e-1 7.632287955328e-1 4.507784249429e-1 5.030949016788e-1 1.791561227739e-1 4.887241207253e-1 5.020376434057e-2 3.498031516495e-2 4.926419192959e-3 2.868851071195e-2 4.581325711708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993244750498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743927898893e-1 5.199134875766e-1 4.368487889339e-1 7.528113192351e-1 4.513397655822e-1 5.113196174928e-1 1.816274064552e-1 4.998578935741e-1 4.728382488863e-2 3.548742155277e-2 2.937701488855e-3 3.198139588746e-2 4.744333794134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016950892598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962641869383e-1 5.071994159296e-1 4.536930927760e-1 7.467981175460e-1 4.785800721251e-1 5.075149343203e-1 1.942586930085e-1 4.709335106060e-1 4.752150534417e-2 3.232410190797e-2 7.567568062735e-3 2.828668023613e-2 4.600901379674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996819921372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027460119640e-1 5.793748389427e-1 3.975861377617e-1 6.023231210672e-1 3.921066696796e-1 5.073155522362e-1 2.918153287203e-1 5.429679917314e-1 5.825947658005e-2 6.127374429946e-2 5.596118535957e-2 5.576109387492e-2 4.932876915458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019340946517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905673368378e-1 5.134283507338e-1 4.706284908531e-1 7.528512574711e-1 4.694430559127e-1 4.944395684634e-1 1.873491889374e-1 4.781878126771e-1 4.817885228946e-2 3.349070124131e-2 7.354585769255e-3 2.688683307908e-2 4.653491225194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978143986493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911105019093e-1 5.889244745917e-1 4.173247439539e-1 5.553974458152e-1 3.895106826285e-1 5.055896683510e-1 2.959556723607e-1 5.554218188692e-1 5.168784385263e-2 4.745278243257e-2 6.898686322518e-2 6.447146179277e-2 4.631002671065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994264944064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986491882077e-1 5.810692530359e-1 3.916770495808e-1 6.019621358701e-1 3.924409659926e-1 5.138462195093e-1 2.918267995819e-1 5.420949964018e-1 5.915182328151e-2 6.307032167675e-2 5.425125713443e-2 5.477528561591e-2 4.944964817560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017240009990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974056826722e-1 5.061730047451e-1 4.549308511238e-1 7.505889121660e-1 4.830069692093e-1 5.067198428154e-1 1.923391826320e-1 4.650417716744e-1 4.751835958169e-2 3.313081699838e-2 7.693840016195e-3 2.726638494474e-2 4.542439141039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994074611751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821636512610e-1 5.169706244724e-1 4.507955932728e-1 7.599612833410e-1 4.424490393738e-1 5.002472427225e-1 1.726822210749e-1 5.078838986698e-1 4.723953278556e-2 3.159423974213e-2 2.276104636419e-3 3.249535447853e-2 4.731582591992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991524986091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766692381404e-1 5.193699893847e-1 4.380086996360e-1 7.500753661324e-1 4.493485665654e-1 5.076009937482e-1 1.821746372925e-1 5.042364084241e-1 4.612915606393e-2 3.296910515303e-2 2.968148825572e-3 3.328860320363e-2 4.868607352164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995245063143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793826531664e-1 5.189412617654e-1 4.409324000764e-1 7.495811511040e-1 4.544465534879e-1 5.049542370820e-1 1.804165877766e-1 5.023519972639e-1 4.574523633218e-2 3.318353508542e-2 3.599082574749e-3 3.311556011149e-2 4.859480731651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994749212718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777004479536e-1 5.186000091581e-1 4.490999280793e-1 7.551838730211e-1 4.380791380997e-1 5.073499413608e-1 1.771566226341e-1 5.068335647295e-1 4.824769724056e-2 3.342387678037e-2 2.682889597761e-3 3.359252235957e-2 4.679870170388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994580420484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832815106094e-1 5.162327660352e-1 4.485674620923e-1 7.622360465760e-1 4.479389655102e-1 4.986644656094e-1 1.713712864253e-1 5.050382293324e-1 4.653596843206e-2 3.242806373097e-2 2.140284070576e-3 3.241453279620e-2 4.773083926383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995724642772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811446625456e-1 5.173925853690e-1 4.453024315258e-1 7.591334492391e-1 4.476639251965e-1 5.067199531655e-1 1.731923711220e-1 5.041422590672e-1 4.732903266522e-2 3.217833787032e-2 1.863848815560e-3 3.236724992427e-2 4.729453626557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994737046228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799614411924e-1 5.172741204198e-1 4.495721895995e-1 7.545543856127e-1 4.464872184772e-1 5.019474139365e-1 1.796657345558e-1 5.019639859402e-1 4.766488956697e-2 3.229650568597e-2 3.141597909517e-3 3.364152348165e-2 4.656603985022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018847201178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000806137380e-1 5.059971761249e-1 4.793206931911e-1 7.523483066620e-1 4.487268445945e-1 4.661982106871e-1 1.882663042924e-1 5.154152361951e-1 4.552512616131e-2 2.515963801996e-2 6.506894281049e-3 3.664726068683e-2 4.865489654347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996055576727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779039724134e-1 5.191048660354e-1 4.437507805842e-1 7.550087255990e-1 4.479800422682e-1 5.064649465862e-1 1.780188859810e-1 5.031336380096e-1 4.810862975389e-2 3.358067854178e-2 2.636685052361e-3 3.365106224385e-2 4.671266365759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994982428090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804644785969e-1 5.173640923845e-1 4.505609153033e-1 7.558741424717e-1 4.419592544454e-1 5.019318856691e-1 1.777817630499e-1 5.049619200296e-1 4.792247706714e-2 3.343747567427e-2 2.915476205318e-3 3.317294239399e-2 4.663560479893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019727527414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993486254006e-1 5.067626711359e-1 4.534274892820e-1 7.549797697394e-1 4.777804827844e-1 4.999852872506e-1 1.871180962415e-1 4.783468775868e-1 4.713931163170e-2 3.270824083270e-2 6.306482583843e-3 2.885407496799e-2 4.697011797670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993029238450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935918749463e-1 5.855595165812e-1 3.902183612954e-1 5.908732794261e-1 4.044092221972e-1 5.379753248370e-1 2.923792568032e-1 5.141229895760e-1 4.985548388882e-2 6.287218788583e-2 5.704193813713e-2 5.781025004362e-2 5.631955283259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997231363454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744084259746e-1 5.207209487370e-1 4.509506240360e-1 7.582610576107e-1 4.432005478424e-1 4.975238207926e-1 1.797686052918e-1 5.058756528708e-1 4.761876900852e-2 3.411696590490e-2 2.307783057344e-3 3.519096629882e-2 4.728719602855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009427288540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871078209810e-1 5.144942601600e-1 4.758970264170e-1 7.550423836571e-1 4.440360723914e-1 4.668375723933e-1 1.846136184480e-1 5.197164347106e-1 4.577327292005e-2 2.499234068989e-2 6.501915441242e-3 3.556248329163e-2 4.885208703895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971724656009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939851602034e-1 5.883036601997e-1 4.002847195999e-1 5.682610918449e-1 3.865088672185e-1 5.444589902048e-1 2.846764138695e-1 5.284278164699e-1 4.982581260922e-2 5.554974007082e-2 6.512203903756e-2 5.592547459187e-2 5.039487008885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037558270041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152933200954e-1 4.978091888511e-1 4.744264269436e-1 7.724767749826e-1 4.713057446348e-1 4.696715614960e-1 1.810381998703e-1 4.952076560571e-1 4.641428233059e-2 2.661130525559e-2 9.302597216483e-3 2.961360662026e-2 4.838760568767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022299086040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928842141747e-1 5.104137538454e-1 4.483180109069e-1 7.678427084524e-1 4.703950326942e-1 5.012641760465e-1 1.768637561555e-1 4.881806900830e-1 4.721758644114e-2 3.678840955702e-2 5.093910622781e-3 2.891701710224e-2 4.811981995801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005780553063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817203803395e-1 5.146348996876e-1 4.443529805232e-1 7.713135811013e-1 4.529757291787e-1 5.011356641016e-1 1.740091798310e-1 4.995949475155e-1 4.650110159412e-2 3.434633137486e-2 1.828399464112e-3 3.570553540067e-2 4.766182295106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999835031571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774255319123e-1 5.176500267117e-1 4.470408304743e-1 7.511493739962e-1 4.503265121199e-1 4.990916688351e-1 1.842387882341e-1 5.044254423064e-1 4.683866650268e-2 3.495090739085e-2 2.918486319794e-3 3.611737879490e-2 4.766141797328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993556918463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766224328162e-1 5.200208010334e-1 4.455933704653e-1 7.505313112303e-1 4.424790826131e-1 5.100365093780e-1 1.797688450160e-1 5.024169209877e-1 4.907520610426e-2 3.372038464872e-2 2.455452351296e-3 3.459975356506e-2 4.623684825346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985735132671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881383420888e-1 5.872777182673e-1 3.853184349517e-1 5.894275288543e-1 3.890224800987e-1 5.489767241931e-1 2.904555303211e-1 5.233373461285e-1 5.069918428296e-2 6.120753796238e-2 6.045199423731e-2 5.700583860590e-2 5.441647267861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980489244025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928025972116e-1 5.862080257390e-1 3.894214001564e-1 5.796855778147e-1 3.944619117821e-1 5.469835553532e-1 2.897885918903e-1 5.212849147860e-1 5.011792384313e-2 5.940629219834e-2 6.316701654185e-2 5.490398305008e-2 5.225745365812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013704765907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913194399748e-1 5.117299801631e-1 4.689580826479e-1 7.621987413960e-1 4.421485980932e-1 4.731439101663e-1 1.805001475293e-1 5.221512380155e-1 4.639232353241e-2 2.579702613673e-2 5.030386089202e-3 3.528490221692e-2 4.904998994565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996776206901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768770325858e-1 5.189301607675e-1 4.461865415663e-1 7.533774034735e-1 4.443765561649e-1 5.067672725332e-1 1.791089068447e-1 5.065845073006e-1 4.796436875963e-2 3.337422622744e-2 2.383530555630e-3 3.403536092720e-2 4.681033919460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997796624097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788408386323e-1 5.184216783020e-1 4.418874095291e-1 7.588161235667e-1 4.446719574577e-1 5.078113411681e-1 1.754290142204e-1 5.081832423078e-1 4.717211955435e-2 3.312539960951e-2 1.861509849458e-3 3.351711881409e-2 4.805887108502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012861445373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914631909088e-1 5.105882120636e-1 4.403933063546e-1 7.567734740849e-1 4.709426093312e-1 5.142032369001e-1 1.835143158676e-1 4.837505669297e-1 4.793815510446e-2 3.352936007682e-2 5.147243592475e-3 2.756564004845e-2 4.705213411069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994870447586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770569457352e-1 5.196268500942e-1 4.475838931816e-1 7.537508715792e-1 4.406379316651e-1 5.096096203225e-1 1.767359144470e-1 5.051132326298e-1 4.859095890707e-2 3.383116896416e-2 2.452786809571e-3 3.337540976105e-2 4.650486348928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993563845292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797766649174e-1 5.184512347304e-1 4.393017976900e-1 7.513816077929e-1 4.501152200440e-1 5.058406987583e-1 1.789691213530e-1 5.057175027134e-1 4.581090822730e-2 3.327085711993e-2 3.105981162852e-3 3.296060045654e-2 4.886165032612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980260147534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935446136854e-1 5.848179435895e-1 4.219829923467e-1 5.619426550899e-1 3.930248899589e-1 4.965164651616e-1 2.957244315692e-1 5.543398630761e-1 5.178486115034e-2 4.753539396942e-2 6.873712566423e-2 6.341427903354e-2 4.689463323946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016977194835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948972703485e-1 5.099443977853e-1 4.622058783597e-1 7.526718715946e-1 4.663419723031e-1 5.006171957896e-1 1.865369545638e-1 4.823069030292e-1 4.751213737594e-2 3.219989577996e-2 6.983362856291e-3 2.818289937958e-2 4.657645566971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998105081273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755256505689e-1 5.198159099415e-1 4.431550469651e-1 7.588575577564e-1 4.440033183659e-1 5.078611243128e-1 1.757030947702e-1 5.087594040776e-1 4.766503926896e-2 3.474477890993e-2 1.693142332216e-3 3.267864887391e-2 4.764236513004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001500851869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802380667966e-1 5.161326777684e-1 4.480234411341e-1 7.647364153515e-1 4.429283735611e-1 5.051916145496e-1 1.758416161413e-1 5.037001626539e-1 4.818583042310e-2 3.540503015831e-2 2.074823315085e-3 3.277721318393e-2 4.626558683192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996522677528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767774260938e-1 5.187456487106e-1 4.381995621010e-1 7.542241473453e-1 4.503888233676e-1 5.125082523479e-1 1.795368355837e-1 5.000392509525e-1 4.768435630045e-2 3.604412092885e-2 2.713813852620e-3 3.257223530492e-2 4.708820463880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018091303339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971077157478e-1 5.064390261942e-1 4.647865010336e-1 7.672334195935e-1 4.506732920760e-1 5.021845575415e-1 1.793458241037e-1 4.872079178128e-1 4.944097545971e-2 3.345270071826e-2 5.659108705463e-3 2.912601638490e-2 4.543424796775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003089652134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819584496482e-1 5.164182656220e-1 4.508873505242e-1 7.614677528930e-1 4.417164475208e-1 5.081843518111e-1 1.737472663699e-1 5.024658154344e-1 4.942860921132e-2 3.661038089797e-2 1.964771092732e-3 3.283750431495e-2 4.540268679335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998246822528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763702432786e-1 5.193413726595e-1 4.450358252894e-1 7.600307127833e-1 4.487797224230e-1 5.040075439164e-1 1.736082428679e-1 5.058963666528e-1 4.718262314262e-2 3.596177678586e-2 1.789606956159e-3 3.259188653017e-2 4.765089924220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013346994367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929363260473e-1 5.100287733996e-1 4.425042894438e-1 7.503919747319e-1 4.736793876806e-1 5.120258754994e-1 1.872597104243e-1 4.821848282814e-1 4.769039494503e-2 3.381877621172e-2 6.163698364250e-3 2.753200018579e-2 4.713095915191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998811486140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794276742011e-1 5.177058806206e-1 4.401379473186e-1 7.601161426355e-1 4.462969190781e-1 5.081200274723e-1 1.753179141523e-1 5.073576248226e-1 4.686354809378e-2 3.368927630620e-2 1.894921958585e-3 3.364538229871e-2 4.823822718188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997364231041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792451080623e-1 5.176086273397e-1 4.417494434371e-1 7.613612880711e-1 4.463014534919e-1 5.067396097866e-1 1.734669193049e-1 5.075520326499e-1 4.711803183175e-2 3.353550601493e-2 1.739593365208e-3 3.322282304267e-2 4.772379464295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998376893164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794964187655e-1 5.175736629744e-1 4.430048827231e-1 7.580539458944e-1 4.422442017485e-1 5.078451707427e-1 1.771362214060e-1 5.089802608666e-1 4.787123764126e-2 3.274463110838e-2 2.065785178293e-3 3.422478487764e-2 4.713568923734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987838322620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921431166794e-1 5.852030084469e-1 4.023666502698e-1 5.885006020692e-1 3.889059978166e-1 5.362956127917e-1 2.923356904883e-1 5.205499993278e-1 5.067215862086e-2 5.904845105514e-2 5.950932344068e-2 5.875991829354e-2 5.354779332014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977362833715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887739209035e-1 5.870239000535e-1 3.837091236103e-1 5.774863541430e-1 4.002140558505e-1 5.504563732185e-1 2.908816349489e-1 5.200252520995e-1 4.872548778780e-2 6.106425055945e-2 6.391325818904e-2 5.228381680461e-2 5.280540554655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016753157742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937356299693e-1 5.087446884197e-1 4.653695107436e-1 7.645878334194e-1 4.472566445894e-1 4.784420251460e-1 1.801339340420e-1 5.173688484257e-1 4.649729729066e-2 2.646693173899e-2 4.741730118675e-3 3.437585890086e-2 4.903222493755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995103492860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758082719312e-1 5.195938715462e-1 4.494505023828e-1 7.532530308394e-1 4.399194825938e-1 5.018691646634e-1 1.783692833714e-1 5.100611006891e-1 4.772464766256e-2 3.514454337667e-2 2.213989893051e-3 3.459307080892e-2 4.710253310130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022772586728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001903655203e-1 5.060609708673e-1 4.594395055309e-1 7.653908366790e-1 4.555271479242e-1 4.828258620076e-1 1.762805859491e-1 5.128387381326e-1 4.637674011873e-2 2.722022205373e-2 3.391044353609e-3 3.702976637384e-2 5.020080121704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015883568852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973934435986e-1 5.081865931535e-1 4.419361813332e-1 7.621665117372e-1 4.685789910520e-1 5.119128455368e-1 1.778846715400e-1 4.852383780412e-1 4.863601431742e-2 3.362584013873e-2 4.011839275521e-3 2.920081469662e-2 4.711144443143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998250780218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787111471530e-1 5.177552072353e-1 4.504224769747e-1 7.611920938864e-1 4.402669056704e-1 5.050300205492e-1 1.768660393971e-1 5.040985310623e-1 4.846473398959e-2 3.403469800829e-2 2.377879563317e-3 3.290949778010e-2 4.612154894866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998137567882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791170692733e-1 5.177192450988e-1 4.410836369082e-1 7.623597518270e-1 4.485785427970e-1 5.054256458456e-1 1.726714912028e-1 5.074218658328e-1 4.679719984917e-2 3.453486943527e-2 1.793832176440e-3 3.259950644983e-2 4.803491118579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985903393836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847359535882e-1 5.878102818924e-1 4.012438640991e-1 5.830127901309e-1 3.860972389240e-1 5.361603412666e-1 2.998606844443e-1 5.212450095413e-1 5.119484192895e-2 6.040997527233e-2 6.106047011950e-2 5.927842045513e-2 5.379352217270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013505399321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948434050149e-1 5.091348090163e-1 4.491496252984e-1 7.534308263793e-1 4.668022675900e-1 5.047151490543e-1 1.841102802571e-1 4.886021485660e-1 4.751294171134e-2 3.286473639573e-2 5.218268235096e-3 2.955986647148e-2 4.756107533150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992308646430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763997577963e-1 5.199278894114e-1 4.429302248993e-1 7.529318308782e-1 4.435729532818e-1 5.078203069799e-1 1.791778386598e-1 5.061999942847e-1 4.798550587394e-2 3.312144186037e-2 2.631258943309e-3 3.272394070743e-2 4.688570285360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992528304849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772517448904e-1 5.186741415643e-1 4.510414637086e-1 7.534478249823e-1 4.370572589189e-1 5.007613764217e-1 1.800952430238e-1 5.112558786190e-1 4.777036359158e-2 3.221590423149e-2 2.800272001759e-3 3.340681971369e-2 4.675001318124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015752901946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959446369423e-1 5.083946256708e-1 4.439823940168e-1 7.520435243536e-1 4.749608965070e-1 5.094353117724e-1 1.876864396208e-1 4.816068392877e-1 4.738327540400e-2 3.339466585274e-2 6.495712281495e-3 2.731964353153e-2 4.710493670446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977129141594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876285465506e-1 5.869538313995e-1 3.852100202002e-1 5.728774927459e-1 4.037698680436e-1 5.478900353883e-1 2.961632528103e-1 5.173150132452e-1 4.883203287776e-2 6.082387875956e-2 6.489005988481e-2 5.269242887108e-2 5.208268081721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015806601014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936954876475e-1 5.095353827068e-1 4.679621941293e-1 7.590137122742e-1 4.456947619036e-1 4.781227836321e-1 1.807979300890e-1 5.189027801678e-1 4.650768380386e-2 2.626871632999e-2 5.075317814501e-3 3.548839398339e-2 4.874145653210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997349780001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783954570401e-1 5.186936988318e-1 4.430026265569e-1 7.565689227141e-1 4.423123708781e-1 5.080678277926e-1 1.783888624554e-1 5.055995555869e-1 4.832023390482e-2 3.370526790049e-2 2.400135675956e-3 3.486859557318e-2 4.702622509101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994018461498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765975611363e-1 5.194564129601e-1 4.427844434661e-1 7.573670378118e-1 4.433790696573e-1 5.099756735288e-1 1.744525431201e-1 5.080209076757e-1 4.767359621085e-2 3.244015120758e-2 1.878808464923e-3 3.271513199957e-2 4.727712425943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998530603527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794769140588e-1 5.174724471249e-1 4.444503895107e-1 7.570975486921e-1 4.433668831706e-1 5.052201198782e-1 1.786295563260e-1 5.087532240002e-1 4.703182501442e-2 3.306523018395e-2 2.442158843953e-3 3.363525941787e-2 4.788904730492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999433721530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801207241912e-1 5.169031615926e-1 4.529188291340e-1 7.569776016303e-1 4.414439223253e-1 4.982143212582e-1 1.780280884672e-1 5.090848566612e-1 4.741840210819e-2 3.307928355709e-2 2.916201396696e-3 3.508368061036e-2 4.724464859737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018379494629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965148360036e-1 5.076557622373e-1 4.765199128385e-1 7.553838264757e-1 4.472897216564e-1 4.690882541003e-1 1.849532999188e-1 5.190111611188e-1 4.570851950865e-2 2.566603824888e-2 6.024784861164e-3 3.592749316514e-2 4.863588449537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994534022830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781138777113e-1 5.191876178133e-1 4.388405150441e-1 7.499591532747e-1 4.475210139919e-1 5.065915641428e-1 1.796825651161e-1 5.090443521860e-1 4.636699399122e-2 3.314421422991e-2 2.779738116560e-3 3.424852828983e-2 4.905388892212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995441441457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772588746652e-1 5.190479022303e-1 4.453067634723e-1 7.583039509767e-1 4.420772459042e-1 5.087360828496e-1 1.735235215716e-1 5.087467638267e-1 4.796800925792e-2 3.251558160860e-2 1.855310386041e-3 3.305520715303e-2 4.704622755511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998193319910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802843121636e-1 5.166562214538e-1 4.499763779450e-1 7.587093981164e-1 4.454734240651e-1 5.033753230512e-1 1.767555511432e-1 5.032339342915e-1 4.786186404218e-2 3.248852716901e-2 2.584765776744e-3 3.434233536460e-2 4.645128532737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997455959598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809764504772e-1 5.171711956913e-1 4.417736234117e-1 7.611791815092e-1 4.449964360293e-1 5.071107035692e-1 1.736626022084e-1 5.080058545679e-1 4.742066562755e-2 3.253476228583e-2 2.237107887434e-3 3.295556437161e-2 4.743181196145e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993482886199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207036625065e0 4.051438275186e-1 1.168171191259e0 1.137888651802e0 1.873864636848e0 1.458040456559e-1 7.646611574875e-2 -6.882745503380e-2 5.172403659063e-3 1.698009781227e-2 1.261614358340e-2 9.635889497134e-3 3.530712783706e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987861637305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204194007891e0 4.063536017372e-1 1.691873930194e0 1.131047857055e0 1.351641120135e0 -1.233713244346e-2 7.508768734203e-2 9.243016030009e-2 3.916120458740e-3 1.134661842523e-2 1.275297950694e-2 1.489754336905e-2 4.657143335225e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980612517294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196809073846e0 4.110013756176e-1 1.691356119966e0 1.126837986371e0 1.345321730130e0 -1.014917402118e-2 7.614837341088e-2 9.557383604072e-2 3.855276321355e-3 1.147326197421e-2 1.283061001559e-2 1.502552655347e-2 4.528521067982e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997495991656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214817805580e0 4.006991511746e-1 1.175239462237e0 1.140722921362e0 1.872343170904e0 1.390208451783e-1 7.636525526620e-2 -6.936406154007e-2 5.227922877383e-3 1.700543384372e-2 1.226547251386e-2 9.651078997380e-3 3.501533261982e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998878275888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232286537475e0 3.912746654936e-1 1.694808484155e0 1.139493797671e0 1.353768602048e0 -1.623175018948e-2 7.254835864267e-2 8.436155704275e-2 3.971567613398e-3 1.099158278627e-2 1.238160346728e-2 1.452952210106e-2 4.693747581223e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987231119594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205719832582e0 4.052432812617e-1 1.694698210449e0 1.125810613974e0 1.346738267273e0 -1.128086036887e-2 7.669780127896e-2 9.562291052890e-2 4.168396879814e-3 1.124235122318e-2 1.291676805472e-2 1.483518790833e-2 4.818358549655e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993895500210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226053667262e0 3.955343627053e-1 1.171841228463e0 1.136444787996e0 1.869253394236e0 1.396520157165e-1 7.544168679097e-2 -6.728316999338e-2 4.940222752838e-3 1.669921217398e-2 1.250837632990e-2 9.196496337045e-3 3.613219439670e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994679228295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221084306164e0 3.993354439019e-1 1.657115521164e0 1.124533483943e0 1.398685919717e0 -4.911086532921e-3 7.619840521068e-2 7.475400852970e-2 3.744732694394e-3 1.148638671959e-2 1.231680606434e-2 1.547122952325e-2 4.864071195572e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955749988786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167721826560e0 4.271785522462e-1 1.134406932998e0 1.110271020382e0 1.841514930147e0 1.838112011673e-1 8.648953806398e-2 -4.684159565685e-2 5.337333695581e-3 1.733132238145e-2 1.486610663408e-2 9.522232616195e-3 4.140587550592e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987289808487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209847035148e0 4.051703133480e-1 1.663542287803e0 1.119282604617e0 1.382559485170e0 -4.347818999619e-3 8.039724608471e-2 8.234694111271e-2 3.886247079151e-3 1.159651432090e-2 1.241844389732e-2 1.572732779242e-2 4.863181113529e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981014403521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204514902998e0 4.079537174395e-1 1.685023595754e0 1.114778121989e0 1.365964571700e0 -8.680031430778e-3 7.722871925510e-2 8.680927354126e-2 3.718934586466e-3 1.142708592520e-2 1.256637466524e-2 1.523053696333e-2 4.478600134745e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979280527585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194731989753e0 4.120922911635e-1 1.699422059086e0 1.115454250347e0 1.339323270234e0 -1.013826089321e-2 7.851054873098e-2 1.014957295825e-1 4.077075495950e-3 1.134707419961e-2 1.314476241046e-2 1.504787979266e-2 4.771857683073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974083735380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195817206151e0 4.125228056474e-1 1.686552894382e0 1.110655344069e0 1.345796917978e0 -7.386987169748e-3 7.983763440593e-2 1.017769525799e-1 4.124639880210e-3 1.141658554822e-2 1.309426185065e-2 1.509701347772e-2 4.778466578811e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972418677382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188741967540e0 4.157852368474e-1 1.682715260660e0 1.107745428076e0 1.349641867077e0 -4.023933839275e-3 8.026915917420e-2 1.027407036987e-1 4.024882928245e-3 1.144751004090e-2 1.341735301689e-2 1.509252276025e-2 4.820719401840e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002179910005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236556886567e0 3.893794389253e-1 1.695206813936e0 1.138851182370e0 1.360648372317e0 -1.673482130518e-2 7.197161081841e-2 8.003092746623e-2 3.817029283926e-3 1.100523043121e-2 1.228369681227e-2 1.452593928011e-2 4.637603102731e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988666524057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216832683357e0 3.997472940593e-1 1.171663936948e0 1.128122521264e0 1.859626330374e0 1.497589941131e-1 7.646730996989e-2 -6.151019166506e-2 5.191851999486e-3 1.657728086337e-2 1.313424616532e-2 9.160414176995e-3 3.893852431197e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990705936037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218655263475e0 3.988886748537e-1 1.181685261801e0 1.125469673943e0 1.861676763503e0 1.466976537999e-1 7.507956563335e-2 -6.502490853273e-2 5.105885498555e-3 1.648130300572e-2 1.299204867941e-2 9.234213320007e-3 3.764537056391e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968185387541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181746879945e0 4.195140302773e-1 1.679106225791e0 1.117927221241e0 1.335613992391e0 -1.362306767564e-3 8.072828970980e-2 1.058678910616e-1 4.160631102362e-3 1.156754192834e-2 1.338124033380e-2 1.517500842704e-2 4.758742100429e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.152929206068e-2" y3="-2.466371759583e-2" z3="6.270894271365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190745305686e0" y3="6.863761008336e-1" z3="-9.668226537029e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168401601898e0" y3="2.129056901382e0" z3="-2.646514041897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.917258293435e-2" y3="2.887570491589e0" z3="6.727118077145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511392678711e0" y3="-1.038402083904e-2" z3="1.218503772223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267939595541e0" y3="6.813266573752e-1" z3="-1.766259822257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274793459839e0" y3="2.184220985399e0" z3="-1.084358325806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508553395671e0" y3="2.868843735168e0" z3="2.124706177854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945227366311e0" y3="1.052167790223e-2" z3="1.158677098364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705383312328e0" y3="7.168701394440e-1" z3="9.331392231273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681621915147e0" y3="2.139510827643e0" z3="1.057235917417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901141915485e0" y3="2.885175945203e0" z3="-1.130578300606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371509104472e0" y3="-1.735677783038e-2" z3="2.326804158852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175437360883e0" y3="6.861579365471e-1" z3="-6.920258058731e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197957725004e0" y3="2.135507595886e0" z3="-2.354663159002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396234453353e0" y3="2.875113922557e0" z3="1.056684675525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874476472665e0" y3="-1.676734567840e-2" z3="1.218424597558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635295162770e0" y3="6.861061344744e-1" z3="-1.854584031332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642862678957e0" y3="2.183726980449e0" z3="-6.943250533044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864994742479e0" y3="2.858824779536e0" z3="3.053717382262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229778472375e1" y3="-1.231218610529e-2" z3="2.243267105535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106193354806e1" y3="6.998398177869e-1" z3="2.092346844323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106260164015e1" y3="2.140768696314e0" z3="2.859940734527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226944770392e1" y3="2.865265914218e0" z3="2.851253230566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472076391888e1" y3="1.087753957127e-2" z3="1.300694228810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351524224674e1" y3="6.890194410567e-1" z3="1.279335941718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348138819737e1" y3="2.140328801877e0" z3="-7.983756855443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475658944549e1" y3="2.893472543111e0" z3="-8.780538041290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724570399716e1" y3="-1.709395036644e-2" z3="-2.496297396572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594872452141e1" y3="7.433625104195e-1" z3="-2.910499430950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599898766781e1" y3="2.161817649337e0" z3="1.635023620498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719385217495e1" y3="2.829180345443e0" z3="1.247984604594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969541358951e1" y3="1.478996605816e-2" z3="8.377036810686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846728037428e1" y3="7.338968954004e-1" z3="5.019441720707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842349162682e1" y3="2.109061030176e0" z3="4.824090390756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964585505770e1" y3="2.862240315539e0" z3="-1.587920830666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.385033989609e-2" y3="4.250464892918e0" z3="2.640502778439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232939798551e0" y3="4.962703523059e0" z3="2.670783305840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228439520464e0" y3="6.390654724039e0" z3="3.304464563383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.488841445931e-4" y3="7.096313493728e0" z3="3.580827107825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491930490241e0" y3="4.280515020881e0" z3="3.606350745210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252602692593e0" y3="4.986108685172e0" z3="3.774605851607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240678190684e0" y3="6.383081497456e0" z3="3.958710321176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474548700673e0" y3="7.116413566421e0" z3="3.313630766078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932928561566e0" y3="4.293812457898e0" z3="2.480959307044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714989888146e0" y3="4.988426307751e0" z3="3.843539307136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729436156466e0" y3="6.410915160003e0" z3="3.136476617268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927600703534e0" y3="7.081282420267e0" z3="8.378159923427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384295698602e0" y3="4.244895163558e0" z3="2.755225666750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148520506045e0" y3="4.969536502006e0" z3="2.703302058687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163690123620e0" y3="6.391675896369e0" z3="1.747646397013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387196743130e0" y3="7.060109301258e0" z3="6.058446556167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844800270041e0" y3="4.261797068853e0" z3="4.307617025623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613964333147e0" y3="4.963511402241e0" z3="3.681270991072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611296056728e0" y3="6.366732199919e0" z3="2.299285023315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848690481131e0" y3="7.057728484039e0" z3="1.713739186232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228843381288e1" y3="4.259715750514e0" z3="3.914161673006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106975658789e1" y3="4.974389777160e0" z3="4.678868557547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105355860837e1" y3="6.392554169707e0" z3="3.596697612759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229820190723e1" y3="7.118866003258e0" z3="3.225049238387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475074636233e1" y3="4.305227306602e0" z3="2.560955431291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353449800669e1" y3="4.987430728307e0" z3="3.710539084850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353149671393e1" y3="6.397709907640e0" z3="4.151413497806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476227433161e1" y3="7.099278400752e0" z3="3.483528513376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721732718653e1" y3="4.265327984775e0" z3="1.828167490045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598138332380e1" y3="4.987681968627e0" z3="2.534251404387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596810717541e1" y3="6.388549231322e0" z3="2.639079715083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716943669099e1" y3="7.118398840147e0" z3="-8.977713554413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967097610356e1" y3="4.274998163377e0" z3="1.739138039731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843102833559e1" y3="4.942453382571e0" z3="1.727919240410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846493959014e1" y3="6.370108538817e0" z3="-9.826895908218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968708991742e1" y3="7.102681227008e0" z3="1.786097468621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.654993298733e-2" y3="8.490202772367e0" z3="2.143043344873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227035443732e0" y3="9.213993972557e0" z3="2.118683531579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228610190130e0" y3="1.064728193508e1" z3="2.015516743192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.353671257054e-2" y3="1.136913457560e1" z3="1.036252023852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457202171067e0" y3="8.481633603713e0" z3="1.620753453287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216151752855e0" y3="9.180100840735e0" z3="-6.837586492265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242500216177e0" y3="1.066134288139e1" z3="-1.529324704031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500304474950e0" y3="1.135979533309e1" z3="1.474340054398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908208934648e0" y3="8.483976800074e0" z3="-3.230333225798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650275169123e0" y3="9.232574101608e0" z3="-1.957740861951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699373524739e0" y3="1.066315260527e1" z3="1.113383933185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924216929678e0" y3="1.134741998924e1" z3="2.642355757462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417263154432e0" y3="8.494142627050e0" z3="-2.188586160283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162470718974e0" y3="9.261562892205e0" z3="-3.282573266990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158674813990e0" y3="1.066035534311e1" z3="1.135901468127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369678138875e0" y3="1.132752073400e1" z3="2.723544129230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836132532905e0" y3="8.477179511116e0" z3="-1.763243605774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625006467199e0" y3="9.235398572034e0" z3="6.988197210411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616043579143e0" y3="1.060418492055e1" z3="1.926168591752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858724010821e0" y3="1.132432693123e1" z3="2.268302171952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231856029694e1" y3="8.469155732545e0" z3="4.222284246202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111137840242e1" y3="9.223600916457e0" z3="-2.667068403840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108495580994e1" y3="1.065793549745e1" z3="4.956208768990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782245765e1" y3="1.135481426986e1" z3="1.393990372704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478934853960e1" y3="8.500873086949e0" z3="1.233162431010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355757611230e1" y3="9.151606571606e0" z3="-2.108555527082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353859421009e1" y3="1.069937054123e1" z3="-2.043319450883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477810679682e1" y3="1.138432934720e1" z3="7.253409734147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721123408390e1" y3="8.550479362012e0" z3="1.432313601876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598230588084e1" y3="9.236544393346e0" z3="1.138177097638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598743073404e1" y3="1.066585957821e1" z3="7.536077105452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722618318769e1" y3="1.133609216172e1" z3="1.437212634496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966241103094e1" y3="8.506164462677e0" z3="2.060597941538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842628808429e1" y3="9.224022187634e0" z3="2.099876456461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843255253446e1" y3="1.064704084823e1" z3="2.545180456856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967442255741e1" y3="1.135504095608e1" z3="2.639774607534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.021424803606e-3" y3="1.274868883105e1" z3="8.714753874572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201654671339e0" y3="1.348588911340e1" z3="1.867048035624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218315993679e0" y3="1.488836398733e1" z3="5.033032751807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.142906278801e-3" y3="1.560443678585e1" z3="-3.444234185700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498820719221e0" y3="1.275341583747e1" z3="2.299913600982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268445556963e0" y3="1.343038237308e1" z3="-1.607671010438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286278180232e0" y3="1.489152698293e1" z3="-3.260422585967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496077861403e0" y3="1.561616929157e1" z3="6.362505430106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921285660580e0" y3="1.276107635202e1" z3="4.166597635036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697193808907e0" y3="1.347038092393e1" z3="3.413168697099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689499179138e0" y3="1.490505540578e1" z3="2.627567013662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921096534682e0" y3="1.560546913078e1" z3="2.756451036797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380286821879e0" y3="1.275104639190e1" z3="4.076417845752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157845366837e0" y3="1.346834787870e1" z3="4.289751469980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159022940088e0" y3="1.488332263679e1" z3="3.229735162874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381874397861e0" y3="1.555466433618e1" z3="1.653962333655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853472920420e0" y3="1.273563206945e1" z3="3.091875038017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604795977817e0" y3="1.345519072113e1" z3="3.340105360396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587242608225e0" y3="1.485240618249e1" z3="1.818433770347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818052991557e0" y3="1.556759209015e1" z3="-1.877830251307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230079168511e1" y3="1.274854172597e1" z3="3.406867663862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107165255149e1" y3="1.342723966121e1" z3="3.048173203520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109942855823e1" y3="1.483163687678e1" z3="-6.974715886792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233805349432e1" y3="1.557127063893e1" z3="5.903306098865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473589062280e1" y3="1.278435682566e1" z3="2.065659724757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353484048704e1" y3="1.347609760410e1" z3="3.066989856723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352959645209e1" y3="1.490934045923e1" z3="2.251192944117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477838215600e1" y3="1.563687457600e1" z3="2.418042376241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725421860125e1" y3="1.277379317203e1" z3="-7.890507766031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596605302715e1" y3="1.352464097385e1" z3="-4.008771171653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600106431411e1" y3="1.494627988269e1" z3="2.530852131505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722602259491e1" y3="1.561974730351e1" z3="2.803984378493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968266165556e1" y3="1.277796088323e1" z3="2.750224109681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848005970308e1" y3="1.350006375570e1" z3="2.103210312719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846589758649e1" y3="1.489658398920e1" z3="2.449290012522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969434375099e1" y3="1.560187483181e1" z3="1.872057579826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.079764353276e-3" y3="1.707928861288e1" z3="-2.017586409917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226940491884e0" y3="1.775307733324e1" z3="1.833113715077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213052895360e0" y3="1.916133709431e1" z3="2.480819470217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.221983686559e-2" y3="1.985797938032e1" z3="1.863453460723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479057637236e0" y3="1.702076195011e1" z3="1.444487964570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269925485642e0" y3="1.775741588161e1" z3="5.907732014693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264080603466e0" y3="1.913801861128e1" z3="1.803332866991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501211487130e0" y3="1.985319023833e1" z3="2.322712995392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908483293078e0" y3="1.700234886650e1" z3="1.832847786392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709064533872e0" y3="1.772266824702e1" z3="2.473658268369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715580297823e0" y3="1.914797522652e1" z3="2.459383929123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943913919678e0" y3="1.986435471002e1" z3="1.837657653731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405624966894e0" y3="1.697555492981e1" z3="-1.942633161453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125082022652e0" y3="1.772818251837e1" z3="-1.455259682360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159512813555e0" y3="1.916484212518e1" z3="9.049494037650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379879546846e0" y3="1.984360439950e1" z3="7.796778351330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849822212808e0" y3="1.702701668948e1" z3="-1.906398157420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642213614079e0" y3="1.772837080650e1" z3="9.860390550093e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627932327864e0" y3="1.912594037045e1" z3="6.301359910524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855437016083e0" y3="1.983140416016e1" z3="1.318175631136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230020348801e1" y3="1.698755663489e1" z3="-2.722007820092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105831625528e1" y3="1.771738336890e1" z3="-2.377775616514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107841975935e1" y3="1.911925543741e1" z3="9.997891950851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231078483729e1" y3="1.984540214231e1" z3="1.337946349368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479637703133e1" y3="1.702815036892e1" z3="1.406019198779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358105440444e1" y3="1.774511242782e1" z3="-2.153915524460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354267530721e1" y3="1.917691577203e1" z3="4.248221008997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475536118500e1" y3="1.987181262100e1" z3="5.184631965595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723253290173e1" y3="1.703402075743e1" z3="3.130202688256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600578420765e1" y3="1.773819820131e1" z3="2.200818759899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600699357389e1" y3="1.915807784708e1" z3="8.827007346289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721868624924e1" y3="1.983264079183e1" z3="7.104439791180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969013977136e1" y3="1.703742996759e1" z3="2.391655044244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845922340136e1" y3="1.774402874034e1" z3="3.159981317472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844996752293e1" y3="1.915338013497e1" z3="2.388567092649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657244134e1" y3="1.987108101221e1" z3="2.159944244676e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.127112880484e-1" y3="1.643875893321e1" z3="-1.523530883146e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708317538387e0" y3="1.731345466250e1" z3="-1.425147327697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299082738942e1" y3="1.735576612335e1" z3="-1.499347851041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403600067046e0" y3="1.403747206314e1" z3="-1.500568291519e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045854771871e1" y3="1.507088546318e1" z3="-1.389869325438e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659761062473e1" y3="1.318530615087e1" z3="-1.314292087634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.242194388453e0" y3="9.886604920023e0" z3="-1.379787283886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891475220902e0" y3="8.933047163611e0" z3="-1.535597727639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353339651344e1" y3="9.937907599892e0" z3="-1.428495596766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142807871349e0" y3="8.821527161826e0" z3="-1.516127462675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043400765402e1" y3="8.810442511698e0" z3="-1.483621088809e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779542425107e1" y3="6.715307109881e0" z3="-1.343272240455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851656256065e0" y3="2.570956640772e0" z3="-1.460882899769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.500761847516e0" y3="2.592515027894e0" z3="-1.415691576758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405596447064e1" y3="2.568585766707e0" z3="-1.353724559532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298139756147e0" y3="1.464465293439e0" z3="-1.396860873491e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.701039891755e0" y3="1.497619777418e0" z3="-1.380750230710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660928795463e1" y3="3.292686310257e-1" z3="-1.513778044247e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0115,-.0247,.0627;-1.1907,.6864,-.0097;-1.1684,2.1291,-.2647;.0292,2.8876,.0673;2.5114,-.0104,.1219;1.2679,.6813,-.1766;1.2748,2.1842,-.1084;2.5086,2.8688,.2125;4.9452,.0105,.1159;3.7054,.7169,.0933;3.6816,2.1395,.1057;4.9011,2.8852,-.1131;7.3715,-.0174,.0233;6.1754,.6862,-.0069;6.198,2.1355,-.2355;7.3962,2.8751,.1057;9.8745,-.0168,.1218;8.6353,.6861,-.1855;8.6429,2.1837,-.0694;9.865,2.8588,.3054;12.2978,-.0123,.2243;11.0619,.6998,.2092;11.0626,2.1408,.286;12.2694,2.8653,.2851;14.7208,.0109,.013;13.5152,.689,.1279;13.4814,2.1403,-.0798;14.7566,2.8935,-.0878;17.2457,-.0171,-.2496;15.9487,.7434,-.291;15.999,2.1618,.0164;17.1939,2.8292,.1248;19.6954,.0148,.0838;18.4673,.7339,.005;18.4235,2.1091,.0482;19.6459,2.8622,-.1588;.0139,4.2505,.2641;-1.2329,4.9627,.2671;-1.2284,6.3907,.3304;-.0002,7.0963,.3581;2.4919,4.2805,.3606;1.2526,4.9861,.3775;1.2407,6.3831,.3959;2.4745,7.1164,.3314;4.9329,4.2938,.2481;3.715,4.9884,.3844;3.7294,6.4109,.3136;4.9276,7.0813,.0838;7.3843,4.2449,.2755;6.1485,4.9695,.2703;6.1637,6.3917,.1748;7.3872,7.0601,.0606;9.8448,4.2618,.4308;8.614,4.9635,.3681;8.6113,6.3667,.2299;9.8487,7.0577,.1714;12.2884,4.2597,.3914;11.0698,4.9744,.4679;11.0536,6.3926,.3597;12.2982,7.1189,.3225;14.7507,4.3052,.2561;13.5345,4.9874,.3711;13.5315,6.3977,.4151;14.7623,7.0993,.3484;17.2173,4.2653,.1828;15.9814,4.9877,.2534;15.9681,6.3885,.2639;17.1694,7.1184,-.0898;19.671,4.275,.1739;18.431,4.9425,.1728;18.4649,6.3701,-.0983;19.6871,7.1027,.1786;-.0265,8.4902,.2143;-1.227,9.214,.2119;-1.2286,10.6473,.2016;-.0135,11.3691,.1036;2.4572,8.4816,.1621;1.2162,9.1801,-.0684;1.2425,10.6613,-.1529;2.5003,11.3598,.1474;4.9082,8.484,-.323;3.6503,9.2326,-.1958;3.6994,10.6632,.1113;4.9242,11.3474,.2642;7.4173,8.4941,-.2189;6.1625,9.2616,-.3283;6.1587,10.6604,.1136;7.3697,11.3275,.2724;9.8361,8.4772,-.1763;8.625,9.2354,.0699;8.616,10.6042,.1926;9.8587,11.3243,.2268;12.3186,8.4692,.0422;11.1114,9.2236,-.2667;11.085,10.6579,.0496;12.2878,11.3548,.1394;14.7893,8.5009,.1233;13.5576,9.1516,-.2109;13.5386,10.6994,-.2043;14.7781,11.3843,.0725;17.2112,8.5505,.1432;15.9823,9.2365,.1138;15.9874,10.6659,.0754;17.2262,11.3361,.1437;19.6624,8.5062,.2061;18.4263,9.224,.21;18.4326,10.647,.2545;19.6744,11.355,.264;.001,12.7487,.0871;-1.2017,13.4859,.1867;-1.2183,14.8884,.0503;-.0091,15.6044,-.3444;2.4988,12.7534,.23;1.2684,13.4304,-.1608;1.2863,14.8915,-.326;2.4961,15.6162,.0636;4.9213,12.7611,.4167;3.6972,13.4704,.3413;3.6895,14.9051,.2628;4.9211,15.6055,.2756;7.3803,12.751,.4076;6.1578,13.4683,.429;6.159,14.8833,.323;7.3819,15.5547,.1654;9.8535,12.7356,.3092;8.6048,13.4552,.334;8.5872,14.8524,.1818;9.8181,15.5676,-.1878;12.3008,12.7485,.3407;11.0717,13.4272,.3048;11.0994,14.8316,-.0697;12.3381,15.5713,.059;14.7359,12.7844,.2066;13.5348,13.4761,.3067;13.5296,14.9093,.2251;14.7784,15.6369,.2418;17.2542,12.7738,-.0789;15.9661,13.5246,-.0401;16.0011,14.9463,.2531;17.226,15.6197,.2804;19.6827,12.778,.275;18.4801,13.5001,.2103;18.4659,14.8966,.2449;19.6943,15.6019,.1872;.0051,17.0793,-.2018;-1.2269,17.7531,.1833;-1.2131,19.1613,.2481;.0222,19.858,.1863;2.4791,17.0208,.1444;1.2699,17.7574,.0591;1.2641,19.138,.1803;2.5012,19.8532,.2323;4.9085,17.0023,.1833;3.7091,17.7227,.2474;3.7156,19.148,.2459;4.9439,19.8644,.1838;7.4056,16.9756,-.1943;6.1251,17.7282,-.1455;6.1595,19.1648,.0905;7.3799,19.8436,.078;9.8498,17.027,-.0191;8.6422,17.7284,.0099;8.6279,19.1259,.063;9.8554,19.8314,.1318;12.3002,16.9876,-.2722;11.0583,17.7174,-.0238;11.0784,19.1193,.1;12.3108,19.8454,.1338;14.7964,17.0282,.1406;13.5811,17.7451,-.2154;13.5427,19.1769,.0425;14.7554,19.8718,.0518;17.2325,17.034,.313;16.0058,17.7382,.2201;16.007,19.1581,.0883;17.2187,19.8326,.071;19.6901,17.0374,.2392;18.4592,17.744,.316;18.45,19.1534,.2389;19.6766,19.8711,.216;-.1127,16.4388,-1.5235;6.7083,17.3135,-1.4251;12.9908,17.3558,-1.4993;1.4036,14.0375,-1.5006;10.4585,15.0709,-1.3899;16.5976,13.1853,-1.3143;1.2422,9.8866,-1.3798;6.8915,8.933,-1.5356;13.5334,9.9379,-1.4285;4.1428,8.8215,-1.5161;10.434,8.8104,-1.4836;17.7954,6.7153,-1.3433;-1.8517,2.571,-1.4609;5.5008,2.5925,-1.4157;14.056,2.5686,-1.3537;1.2981,1.4645,-1.3969;8.701,1.4976,-1.3808;16.6093,.3293,-1.5138;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="100">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.152929206068e-2" y3="-2.466371759583e-2" z3="6.270894271365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190745305686e0" y3="6.863761008336e-1" z3="-9.668226537029e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168401601898e0" y3="2.129056901382e0" z3="-2.646514041897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.917258293435e-2" y3="2.887570491589e0" z3="6.727118077145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511392678711e0" y3="-1.038402083904e-2" z3="1.218503772223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267939595541e0" y3="6.813266573752e-1" z3="-1.766259822257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274793459839e0" y3="2.184220985399e0" z3="-1.084358325806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508553395671e0" y3="2.868843735168e0" z3="2.124706177854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945227366311e0" y3="1.052167790223e-2" z3="1.158677098364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705383312328e0" y3="7.168701394440e-1" z3="9.331392231273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681621915147e0" y3="2.139510827643e0" z3="1.057235917417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901141915485e0" y3="2.885175945203e0" z3="-1.130578300606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371509104472e0" y3="-1.735677783038e-2" z3="2.326804158852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175437360883e0" y3="6.861579365471e-1" z3="-6.920258058731e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197957725004e0" y3="2.135507595886e0" z3="-2.354663159002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396234453353e0" y3="2.875113922557e0" z3="1.056684675525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874476472665e0" y3="-1.676734567840e-2" z3="1.218424597558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635295162770e0" y3="6.861061344744e-1" z3="-1.854584031332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642862678957e0" y3="2.183726980449e0" z3="-6.943250533044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864994742479e0" y3="2.858824779536e0" z3="3.053717382262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229778472375e1" y3="-1.231218610529e-2" z3="2.243267105535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106193354806e1" y3="6.998398177869e-1" z3="2.092346844323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106260164015e1" y3="2.140768696314e0" z3="2.859940734527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226944770392e1" y3="2.865265914218e0" z3="2.851253230566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472076391888e1" y3="1.087753957127e-2" z3="1.300694228810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351524224674e1" y3="6.890194410567e-1" z3="1.279335941718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348138819737e1" y3="2.140328801877e0" z3="-7.983756855443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475658944549e1" y3="2.893472543111e0" z3="-8.780538041290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724570399716e1" y3="-1.709395036644e-2" z3="-2.496297396572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594872452141e1" y3="7.433625104195e-1" z3="-2.910499430950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599898766781e1" y3="2.161817649337e0" z3="1.635023620498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719385217495e1" y3="2.829180345443e0" z3="1.247984604594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969541358951e1" y3="1.478996605816e-2" z3="8.377036810686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846728037428e1" y3="7.338968954004e-1" z3="5.019441720707e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842349162682e1" y3="2.109061030176e0" z3="4.824090390756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964585505770e1" y3="2.862240315539e0" z3="-1.587920830666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.385033989609e-2" y3="4.250464892918e0" z3="2.640502778439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232939798551e0" y3="4.962703523059e0" z3="2.670783305840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228439520464e0" y3="6.390654724039e0" z3="3.304464563383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.488841445931e-4" y3="7.096313493728e0" z3="3.580827107825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491930490241e0" y3="4.280515020881e0" z3="3.606350745210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252602692593e0" y3="4.986108685172e0" z3="3.774605851607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240678190684e0" y3="6.383081497456e0" z3="3.958710321176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474548700673e0" y3="7.116413566421e0" z3="3.313630766078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932928561566e0" y3="4.293812457898e0" z3="2.480959307044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714989888146e0" y3="4.988426307751e0" z3="3.843539307136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729436156466e0" y3="6.410915160003e0" z3="3.136476617268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927600703534e0" y3="7.081282420267e0" z3="8.378159923427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384295698602e0" y3="4.244895163558e0" z3="2.755225666750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148520506045e0" y3="4.969536502006e0" z3="2.703302058687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163690123620e0" y3="6.391675896369e0" z3="1.747646397013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387196743130e0" y3="7.060109301258e0" z3="6.058446556167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844800270041e0" y3="4.261797068853e0" z3="4.307617025623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613964333147e0" y3="4.963511402241e0" z3="3.681270991072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611296056728e0" y3="6.366732199919e0" z3="2.299285023315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848690481131e0" y3="7.057728484039e0" z3="1.713739186232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228843381288e1" y3="4.259715750514e0" z3="3.914161673006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106975658789e1" y3="4.974389777160e0" z3="4.678868557547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105355860837e1" y3="6.392554169707e0" z3="3.596697612759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229820190723e1" y3="7.118866003258e0" z3="3.225049238387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475074636233e1" y3="4.305227306602e0" z3="2.560955431291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353449800669e1" y3="4.987430728307e0" z3="3.710539084850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353149671393e1" y3="6.397709907640e0" z3="4.151413497806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476227433161e1" y3="7.099278400752e0" z3="3.483528513376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721732718653e1" y3="4.265327984775e0" z3="1.828167490045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598138332380e1" y3="4.987681968627e0" z3="2.534251404387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596810717541e1" y3="6.388549231322e0" z3="2.639079715083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716943669099e1" y3="7.118398840147e0" z3="-8.977713554413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967097610356e1" y3="4.274998163377e0" z3="1.739138039731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843102833559e1" y3="4.942453382571e0" z3="1.727919240410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846493959014e1" y3="6.370108538817e0" z3="-9.826895908218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968708991742e1" y3="7.102681227008e0" z3="1.786097468621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.654993298733e-2" y3="8.490202772367e0" z3="2.143043344873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227035443732e0" y3="9.213993972557e0" z3="2.118683531579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228610190130e0" y3="1.064728193508e1" z3="2.015516743192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.353671257054e-2" y3="1.136913457560e1" z3="1.036252023852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457202171067e0" y3="8.481633603713e0" z3="1.620753453287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216151752855e0" y3="9.180100840735e0" z3="-6.837586492265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242500216177e0" y3="1.066134288139e1" z3="-1.529324704031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500304474950e0" y3="1.135979533309e1" z3="1.474340054398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908208934648e0" y3="8.483976800074e0" z3="-3.230333225798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650275169123e0" y3="9.232574101608e0" z3="-1.957740861951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699373524739e0" y3="1.066315260527e1" z3="1.113383933185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924216929678e0" y3="1.134741998924e1" z3="2.642355757462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417263154432e0" y3="8.494142627050e0" z3="-2.188586160283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162470718974e0" y3="9.261562892205e0" z3="-3.282573266990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158674813990e0" y3="1.066035534311e1" z3="1.135901468127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369678138875e0" y3="1.132752073400e1" z3="2.723544129230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836132532905e0" y3="8.477179511116e0" z3="-1.763243605774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625006467199e0" y3="9.235398572034e0" z3="6.988197210411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616043579143e0" y3="1.060418492055e1" z3="1.926168591752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858724010821e0" y3="1.132432693123e1" z3="2.268302171952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231856029694e1" y3="8.469155732545e0" z3="4.222284246202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111137840242e1" y3="9.223600916457e0" z3="-2.667068403840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108495580994e1" y3="1.065793549745e1" z3="4.956208768990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782245765e1" y3="1.135481426986e1" z3="1.393990372704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478934853960e1" y3="8.500873086949e0" z3="1.233162431010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355757611230e1" y3="9.151606571606e0" z3="-2.108555527082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353859421009e1" y3="1.069937054123e1" z3="-2.043319450883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477810679682e1" y3="1.138432934720e1" z3="7.253409734147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721123408390e1" y3="8.550479362012e0" z3="1.432313601876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598230588084e1" y3="9.236544393346e0" z3="1.138177097638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598743073404e1" y3="1.066585957821e1" z3="7.536077105452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722618318769e1" y3="1.133609216172e1" z3="1.437212634496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966241103094e1" y3="8.506164462677e0" z3="2.060597941538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842628808429e1" y3="9.224022187634e0" z3="2.099876456461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843255253446e1" y3="1.064704084823e1" z3="2.545180456856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967442255741e1" y3="1.135504095608e1" z3="2.639774607534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.021424803606e-3" y3="1.274868883105e1" z3="8.714753874572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201654671339e0" y3="1.348588911340e1" z3="1.867048035624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218315993679e0" y3="1.488836398733e1" z3="5.033032751807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.142906278801e-3" y3="1.560443678585e1" z3="-3.444234185700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498820719221e0" y3="1.275341583747e1" z3="2.299913600982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268445556963e0" y3="1.343038237308e1" z3="-1.607671010438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286278180232e0" y3="1.489152698293e1" z3="-3.260422585967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496077861403e0" y3="1.561616929157e1" z3="6.362505430106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921285660580e0" y3="1.276107635202e1" z3="4.166597635036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697193808907e0" y3="1.347038092393e1" z3="3.413168697099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689499179138e0" y3="1.490505540578e1" z3="2.627567013662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921096534682e0" y3="1.560546913078e1" z3="2.756451036797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380286821879e0" y3="1.275104639190e1" z3="4.076417845752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157845366837e0" y3="1.346834787870e1" z3="4.289751469980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159022940088e0" y3="1.488332263679e1" z3="3.229735162874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381874397861e0" y3="1.555466433618e1" z3="1.653962333655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853472920420e0" y3="1.273563206945e1" z3="3.091875038017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604795977817e0" y3="1.345519072113e1" z3="3.340105360396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587242608225e0" y3="1.485240618249e1" z3="1.818433770347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.818052991557e0" y3="1.556759209015e1" z3="-1.877830251307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230079168511e1" y3="1.274854172597e1" z3="3.406867663862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107165255149e1" y3="1.342723966121e1" z3="3.048173203520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109942855823e1" y3="1.483163687678e1" z3="-6.974715886792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233805349432e1" y3="1.557127063893e1" z3="5.903306098865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473589062280e1" y3="1.278435682566e1" z3="2.065659724757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353484048704e1" y3="1.347609760410e1" z3="3.066989856723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352959645209e1" y3="1.490934045923e1" z3="2.251192944117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477838215600e1" y3="1.563687457600e1" z3="2.418042376241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725421860125e1" y3="1.277379317203e1" z3="-7.890507766031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596605302715e1" y3="1.352464097385e1" z3="-4.008771171653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600106431411e1" y3="1.494627988269e1" z3="2.530852131505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722602259491e1" y3="1.561974730351e1" z3="2.803984378493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968266165556e1" y3="1.277796088323e1" z3="2.750224109681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848005970308e1" y3="1.350006375570e1" z3="2.103210312719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846589758649e1" y3="1.489658398920e1" z3="2.449290012522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969434375099e1" y3="1.560187483181e1" z3="1.872057579826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.079764353276e-3" y3="1.707928861288e1" z3="-2.017586409917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226940491884e0" y3="1.775307733324e1" z3="1.833113715077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213052895360e0" y3="1.916133709431e1" z3="2.480819470217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.221983686559e-2" y3="1.985797938032e1" z3="1.863453460723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479057637236e0" y3="1.702076195011e1" z3="1.444487964570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269925485642e0" y3="1.775741588161e1" z3="5.907732014693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264080603466e0" y3="1.913801861128e1" z3="1.803332866991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501211487130e0" y3="1.985319023833e1" z3="2.322712995392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908483293078e0" y3="1.700234886650e1" z3="1.832847786392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709064533872e0" y3="1.772266824702e1" z3="2.473658268369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715580297823e0" y3="1.914797522652e1" z3="2.459383929123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943913919678e0" y3="1.986435471002e1" z3="1.837657653731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405624966894e0" y3="1.697555492981e1" z3="-1.942633161453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125082022652e0" y3="1.772818251837e1" z3="-1.455259682360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159512813555e0" y3="1.916484212518e1" z3="9.049494037650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379879546846e0" y3="1.984360439950e1" z3="7.796778351330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849822212808e0" y3="1.702701668948e1" z3="-1.906398157420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642213614079e0" y3="1.772837080650e1" z3="9.860390550093e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627932327864e0" y3="1.912594037045e1" z3="6.301359910524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855437016083e0" y3="1.983140416016e1" z3="1.318175631136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230020348801e1" y3="1.698755663489e1" z3="-2.722007820092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105831625528e1" y3="1.771738336890e1" z3="-2.377775616514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107841975935e1" y3="1.911925543741e1" z3="9.997891950851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231078483729e1" y3="1.984540214231e1" z3="1.337946349368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479637703133e1" y3="1.702815036892e1" z3="1.406019198779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358105440444e1" y3="1.774511242782e1" z3="-2.153915524460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354267530721e1" y3="1.917691577203e1" z3="4.248221008997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475536118500e1" y3="1.987181262100e1" z3="5.184631965595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723253290173e1" y3="1.703402075743e1" z3="3.130202688256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600578420765e1" y3="1.773819820131e1" z3="2.200818759899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600699357389e1" y3="1.915807784708e1" z3="8.827007346289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721868624924e1" y3="1.983264079183e1" z3="7.104439791180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969013977136e1" y3="1.703742996759e1" z3="2.391655044244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845922340136e1" y3="1.774402874034e1" z3="3.159981317472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844996752293e1" y3="1.915338013497e1" z3="2.388567092649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657244134e1" y3="1.987108101221e1" z3="2.159944244676e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.127112880484e-1" y3="1.643875893321e1" z3="-1.523530883146e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708317538387e0" y3="1.731345466250e1" z3="-1.425147327697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299082738942e1" y3="1.735576612335e1" z3="-1.499347851041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403600067046e0" y3="1.403747206314e1" z3="-1.500568291519e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045854771871e1" y3="1.507088546318e1" z3="-1.389869325438e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659761062473e1" y3="1.318530615087e1" z3="-1.314292087634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.242194388453e0" y3="9.886604920023e0" z3="-1.379787283886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891475220902e0" y3="8.933047163611e0" z3="-1.535597727639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353339651344e1" y3="9.937907599892e0" z3="-1.428495596766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142807871349e0" y3="8.821527161826e0" z3="-1.516127462675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043400765402e1" y3="8.810442511698e0" z3="-1.483621088809e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779542425107e1" y3="6.715307109881e0" z3="-1.343272240455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851656256065e0" y3="2.570956640772e0" z3="-1.460882899769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.500761847516e0" y3="2.592515027894e0" z3="-1.415691576758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405596447064e1" y3="2.568585766707e0" z3="-1.353724559532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298139756147e0" y3="1.464465293439e0" z3="-1.396860873491e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.701039891755e0" y3="1.497619777418e0" z3="-1.380750230710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660928795463e1" y3="3.292686310257e-1" z3="-1.513778044247e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0115,-.0247,.0627;-1.1907,.6864,-.0097;-1.1684,2.1291,-.2647;.0292,2.8876,.0673;2.5114,-.0104,.1219;1.2679,.6813,-.1766;1.2748,2.1842,-.1084;2.5086,2.8688,.2125;4.9452,.0105,.1159;3.7054,.7169,.0933;3.6816,2.1395,.1057;4.9011,2.8852,-.1131;7.3715,-.0174,.0233;6.1754,.6862,-.0069;6.198,2.1355,-.2355;7.3962,2.8751,.1057;9.8745,-.0168,.1218;8.6353,.6861,-.1855;8.6429,2.1837,-.0694;9.865,2.8588,.3054;12.2978,-.0123,.2243;11.0619,.6998,.2092;11.0626,2.1408,.286;12.2694,2.8653,.2851;14.7208,.0109,.013;13.5152,.689,.1279;13.4814,2.1403,-.0798;14.7566,2.8935,-.0878;17.2457,-.0171,-.2496;15.9487,.7434,-.291;15.999,2.1618,.0164;17.1939,2.8292,.1248;19.6954,.0148,.0838;18.4673,.7339,.005;18.4235,2.1091,.0482;19.6459,2.8622,-.1588;.0139,4.2505,.2641;-1.2329,4.9627,.2671;-1.2284,6.3907,.3304;-.0002,7.0963,.3581;2.4919,4.2805,.3606;1.2526,4.9861,.3775;1.2407,6.3831,.3959;2.4745,7.1164,.3314;4.9329,4.2938,.2481;3.715,4.9884,.3844;3.7294,6.4109,.3136;4.9276,7.0813,.0838;7.3843,4.2449,.2755;6.1485,4.9695,.2703;6.1637,6.3917,.1748;7.3872,7.0601,.0606;9.8448,4.2618,.4308;8.614,4.9635,.3681;8.6113,6.3667,.2299;9.8487,7.0577,.1714;12.2884,4.2597,.3914;11.0698,4.9744,.4679;11.0536,6.3926,.3597;12.2982,7.1189,.3225;14.7507,4.3052,.2561;13.5345,4.9874,.3711;13.5315,6.3977,.4151;14.7623,7.0993,.3484;17.2173,4.2653,.1828;15.9814,4.9877,.2534;15.9681,6.3885,.2639;17.1694,7.1184,-.0898;19.671,4.275,.1739;18.431,4.9425,.1728;18.4649,6.3701,-.0983;19.6871,7.1027,.1786;-.0265,8.4902,.2143;-1.227,9.214,.2119;-1.2286,10.6473,.2016;-.0135,11.3691,.1036;2.4572,8.4816,.1621;1.2162,9.1801,-.0684;1.2425,10.6613,-.1529;2.5003,11.3598,.1474;4.9082,8.484,-.323;3.6503,9.2326,-.1958;3.6994,10.6632,.1113;4.9242,11.3474,.2642;7.4173,8.4941,-.2189;6.1625,9.2616,-.3283;6.1587,10.6604,.1136;7.3697,11.3275,.2724;9.8361,8.4772,-.1763;8.625,9.2354,.0699;8.616,10.6042,.1926;9.8587,11.3243,.2268;12.3186,8.4692,.0422;11.1114,9.2236,-.2667;11.085,10.6579,.0496;12.2878,11.3548,.1394;14.7893,8.5009,.1233;13.5576,9.1516,-.2109;13.5386,10.6994,-.2043;14.7781,11.3843,.0725;17.2112,8.5505,.1432;15.9823,9.2365,.1138;15.9874,10.6659,.0754;17.2262,11.3361,.1437;19.6624,8.5062,.2061;18.4263,9.224,.21;18.4326,10.647,.2545;19.6744,11.355,.264;.001,12.7487,.0871;-1.2017,13.4859,.1867;-1.2183,14.8884,.0503;-.0091,15.6044,-.3444;2.4988,12.7534,.23;1.2684,13.4304,-.1608;1.2863,14.8915,-.326;2.4961,15.6162,.0636;4.9213,12.7611,.4167;3.6972,13.4704,.3413;3.6895,14.9051,.2628;4.9211,15.6055,.2756;7.3803,12.751,.4076;6.1578,13.4683,.429;6.159,14.8833,.323;7.3819,15.5547,.1654;9.8535,12.7356,.3092;8.6048,13.4552,.334;8.5872,14.8524,.1818;9.8181,15.5676,-.1878;12.3008,12.7485,.3407;11.0717,13.4272,.3048;11.0994,14.8316,-.0697;12.3381,15.5713,.059;14.7359,12.7844,.2066;13.5348,13.4761,.3067;13.5296,14.9093,.2251;14.7784,15.6369,.2418;17.2542,12.7738,-.0789;15.9661,13.5246,-.0401;16.0011,14.9463,.2531;17.226,15.6197,.2804;19.6827,12.778,.275;18.4801,13.5001,.2103;18.4659,14.8966,.2449;19.6943,15.6019,.1872;.0051,17.0793,-.2018;-1.2269,17.7531,.1833;-1.2131,19.1613,.2481;.0222,19.858,.1863;2.4791,17.0208,.1444;1.2699,17.7574,.0591;1.2641,19.138,.1803;2.5012,19.8532,.2323;4.9085,17.0023,.1833;3.7091,17.7227,.2474;3.7156,19.148,.2459;4.9439,19.8644,.1838;7.4056,16.9756,-.1943;6.1251,17.7282,-.1455;6.1595,19.1648,.0905;7.3799,19.8436,.078;9.8498,17.027,-.0191;8.6422,17.7284,.0099;8.6279,19.1259,.063;9.8554,19.8314,.1318;12.3002,16.9876,-.2722;11.0583,17.7174,-.0238;11.0784,19.1193,.1;12.3108,19.8454,.1338;14.7964,17.0282,.1406;13.5811,17.7451,-.2154;13.5427,19.1769,.0425;14.7554,19.8718,.0518;17.2325,17.034,.313;16.0058,17.7382,.2201;16.007,19.1581,.0883;17.2187,19.8326,.071;19.6901,17.0374,.2392;18.4592,17.744,.316;18.45,19.1534,.2389;19.6766,19.8711,.216;-.1127,16.4388,-1.5235;6.7083,17.3135,-1.4251;12.9908,17.3558,-1.4993;1.4036,14.0375,-1.5006;10.4585,15.0709,-1.3899;16.5976,13.1853,-1.3143;1.2422,9.8866,-1.3798;6.8915,8.933,-1.5356;13.5334,9.9379,-1.4285;4.1428,8.8215,-1.5161;10.434,8.8104,-1.4836;17.7954,6.7153,-1.3433;-1.8517,2.571,-1.4609;5.5008,2.5925,-1.4157;14.056,2.5686,-1.3537;1.2981,1.4645,-1.3969;8.701,1.4976,-1.3808;16.6093,.3293,-1.5138;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4269286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2720194</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4986577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3999284</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0461625</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4201002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3160385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328663</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4205051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3666713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0340562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4200312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4063582</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4198326</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4147652</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4198202</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4169512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334668</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4197399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4177010</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4196424</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4188295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334958</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4196563</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4195203</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4196597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4197974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334157</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.419708</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.576504836768e-3 3.165220461679e-2 -1.699734249663e-2 1.372232671099e-2 -2.648958101437e-2 2.757805269359e-3 2.362125639122e-2 -1.466378313282e-2 -9.768588916338e-3 9.902468458082e-3 -4.208802617913e-2 -7.110901765470e-3 2.345877292746e-2 -2.006509965338e-2 -2.648394302378e-2 1.061609898600e-2 -1.648142076726e-3 -1.217050007276e-2 -2.613460901126e-2 -1.897625983279e-2 -5.617692573667e-2 4.709171226258e-2 -4.417433986999e-2 -4.512397027111e-3 5.157753350738e-2 6.837352491336e-3 8.374928393875e-4 -1.281999930268e-2 -3.983020515055e-2 -2.168839602347e-2 -3.166293508977e-3 4.500199302090e-2 -1.866579421656e-2 1.457668978639e-2 2.241245226704e-2 1.033077281069e-2 5.046572064533e-3 -7.269657996188e-2 -3.423969094589e-2 -2.025613185976e-2 1.378772216633e-2 -3.898795419577e-2 1.600016793034e-2 5.947574356291e-3 -4.785016370160e-2 -7.229620955057e-2 -6.057341386235e-2 -2.977529737510e-2 4.637715950651e-2 -7.929366545497e-2 
-3.371758074447e-2 -1.824097453227e-2 -8.000614710199e-2 2.613756772136e-2 7.972407672720e-2 -3.747659872649e-2 -1.231939773621e-2 2.618844871815e-2 -5.155905233231e-2 4.925001027887e-2 5.742617646855e-2 1.984753473135e-2 1.151626418834e-3 -3.216591731517e-2 -4.816457486587e-2 9.417474887351e-4 -2.164510045628e-2 7.464745179043e-2 2.489667530266e-2 3.143762314539e-2 -7.504152221105e-2 4.008482207168e-3 -1.436699589644e-2 7.128983771055e-3 -2.567832246018e-2 -2.278785243180e-2 -4.282284409886e-4 -2.351139505454e-2 2.511186344317e-2 -3.771390038715e-2 1.111477262591e-2 -3.295640998159e-3 2.207997686145e-2 6.675548760986e-3 3.222418035200e-2 -2.123629426966e-4 -2.817811114252e-3 -9.997689217397e-3 -3.592562237126e-2 -1.506184988518e-2 -2.417550181479e-2 -1.563458235979e-2 -4.166659238430e-2 -3.280145275876e-2 4.745287421638e-2 -3.573602441756e-2 8.321256153445e-3 -2.221600790250e-2 -9.433492809364e-3 -2.935913766554e-2 6.157117416962e-2 -4.241706860921e-2 4.206120316503e-2 -1.337027244482e-1 -5.688437674108e-2 
-1.857525350570e-2 1.910846187894e-2 -4.897764673434e-2 1.726106092195e-2 5.530271308321e-2 3.356366485190e-3 -3.776703251513e-2 -1.854510708885e-2 3.354686759275e-2 6.928231592958e-2 -3.626545062285e-2 4.848446242333e-2 -8.168217128225e-2 3.338306949610e-3 2.853476394223e-2 2.377979645653e-2 2.392668842207e-2 2.088443169542e-2 -2.923131593069e-2 -3.559299586884e-2 7.116438404692e-4 4.296470733906e-3 -6.401382433450e-2 4.366057394111e-2 3.023877628853e-2 2.708096147365e-2 -2.388397261433e-2 -2.358225160474e-2 -4.266466286147e-2 8.251865175756e-3 1.674387090921e-2 3.849964317021e-2 -2.086436673445e-3 -2.234471732189e-2 -7.855768307921e-2 1.433800515512e-3 2.081929988927e-2 -3.303627340420e-2 -4.182792930647e-4 -3.729862992256e-2 6.428986002135e-2 -3.640439685619e-2 5.765375983565e-3 6.070241442179e-2 -4.987108502919e-3 3.041964857095e-2 -2.447668052529e-2 -7.175775970098e-3 2.145648602668e-2 3.473178660735e-2 8.277848479968e-3 2.042341295838e-2 5.655315428426e-3 2.895719341171e-2 4.465190695164e-2 
7.433305283325e-3 -9.232386414843e-3 -3.656645041745e-2 -1.707338507131e-2 7.749324503322e-2 -6.828349440132e-2 3.389863492336e-2 2.405381783933e-2 4.802507096660e-2 6.252229989734e-2 4.287875115850e-2 -6.206994399616e-3 1.395760872652e-2 3.766301982512e-2 5.505437440405e-2 -1.785589566566e-2 4.917552016270e-2 1.037188124377e-2 2.231154959784e-2 -5.086636546476e-3 2.651489061798e-2 -1.613209291468e-2 -1.681014954070e-3 -4.949338982385e-2 2.864152748179e-2 6.006899856233e-2 -1.522165215825e-2 5.016174402706e-3 1.640806796622e-2 -2.802258143775e-2 2.707708695323e-2 5.576965453436e-3 7.903941558877e-3 3.732372354209e-2 -3.432727260181e-2 2.092900391182e-4 -2.829189621400e-2 -3.659415035459e-2 3.088103376016e-3 -3.539205519170e-2 -9.101326426005e-3 2.921744694164e-2 3.191882454918e-2 -1.920214760814e-2 5.902369374474e-2 -2.110937837108e-4 -2.103069953705e-2 -6.030120728026e-2 -5.825678683734e-2 4.538227759320e-3 3.940976088524e-2 -1.671453575164e-2 1.943071201566e-2 -3.329611168266e-2 8.359396111560e-2 
6.522714269170e-2 8.812853497534e-3 -4.305402372082e-3 6.302397476813e-2 -4.313995093056e-2 -2.224466883183e-2 4.612599660198e-2 5.674579581137e-2 9.024182710460e-4 9.139649033586e-3 3.721726300879e-2 5.522599122553e-2 -2.227468990687e-2 -6.584281715604e-2 2.433447292684e-2 4.216725311102e-2 1.051898611858e-2 1.154009409064e-2 -3.212356089088e-2 -8.939600071390e-2 -8.839027463378e-3 -4.418274446628e-3 2.050070642430e-2 5.903679147438e-2 -2.342348682354e-2 -4.095514841361e-2 -6.245178343761e-5 -8.311115677116e-2 -5.519140204692e-2 -1.266740550422e-2 -1.597267958555e-2 5.313378824845e-3 2.526270010848e-2 2.703517036853e-3 -2.997833424728e-2 -2.895651990511e-2 -2.667065333089e-2 -1.796954721909e-2 -4.743598213089e-2 -1.935390504013e-2 -1.154209716003e-2 -1.359688207168e-2 -2.328511063045e-2 6.793281987001e-3 -2.156926371808e-2 -1.407797380855e-2 -3.257407418232e-2 2.122602177490e-2 9.422726083567e-4 -1.899469967468e-3 2.254290126176e-2 -4.658558069487e-2 2.956564858751e-3 -4.220699272473e-2 -1.960007896405e-2 
4.885026167989e-2 3.734994907141e-2 -4.300339487373e-3 4.027828872492e-2 4.625614127674e-2 4.266610729798e-2 -2.174088259843e-3 -4.012781935202e-2 -2.208513926191e-2 2.688675310266e-2 -1.937535378048e-2 -2.500876123017e-2 -2.620133524650e-2 -1.013306121782e-2 -1.067540087206e-2 1.340897350134e-2 5.408002201685e-2 1.138775802209e-2 3.605615760411e-2 1.601211425686e-2 2.314421908133e-3 -1.424447087977e-2 -1.927026544907e-2 -2.695185275322e-2 -3.408686918282e-2 -3.337261150509e-2 -5.071580883450e-2 3.993545032781e-3 -1.564767609957e-2 -3.885262856095e-2 -1.940854883591e-2 6.863342124181e-2 1.279533107275e-2 5.212447962037e-2 -3.020315732989e-2 1.243480551574e-2 -7.972284366141e-5 -1.399800457293e-2 -2.296253685923e-2 2.694943392611e-2 6.308076958401e-3 -1.753013906624e-2 1.505937393856e-2 4.163065131254e-4 2.775702265309e-2 -4.065405467742e-3 -5.971199682143e-2 2.950337847570e-3 -6.738022822111e-2 2.437365899816e-2 -1.297465715516e-2 -3.118132178216e-2 1.448680237814e-2 9.168932522301e-3 -2.441566420729e-2 
-5.623069530114e-2 -2.741974651123e-2 -1.196059351550e-2 8.449177873471e-2 -2.175004757800e-2 -3.393669718955e-2 -3.149592386958e-2 1.281620961428e-2 1.398079695461e-2 8.803053661379e-3 -5.035497801560e-2 7.581549216040e-2 2.851263102939e-2 -2.554398507147e-2 -6.255819268791e-3 3.640199287517e-2 -1.207174687953e-1 2.822361319691e-2 1.358116822156e-2 -6.672216329799e-2 -1.938905997123e-2 2.285873350384e-2 -1.650812131854e-2 3.701508445547e-2 2.503994249655e-3 -2.656089352970e-2 -5.075618056879e-2 -5.861381882139e-3 -4.735499750631e-2 -5.879663374858e-3 -7.820621385352e-2 -8.631029547626e-3 2.004148279725e-3 -1.828047770856e-2 3.335311369027e-2 3.719486758100e-2 7.359674786946e-4 -2.372424439983e-2 -7.225014143942e-2 9.487668268871e-3 -1.987725982912e-3 1.395390479549e-2 -5.303516518523e-2 2.643922510241e-2 4.433961237635e-2 -3.596619003573e-3 -2.419957793864e-3 -5.425273759882e-2 -7.416335142256e-3 1.449128279027e-2 7.783248808848e-2 2.377642888754e-2 -1.492207746690e-2 1.008599833906e-2 -5.101648387056e-3 
5.454061111607e-3 -8.777852036362e-2 9.826311358739e-3 4.426784583373e-2 -4.728405894487e-2 9.324476830641e-2 -4.765674542884e-3 3.519706910897e-2 -6.628426090060e-2 -5.509232280904e-2 6.623247768861e-3 -3.509719861254e-2 6.259393072360e-3 5.838888998069e-2 -1.036679391206e-2 -1.515624940315e-2 -5.637590260521e-4 -2.211075485218e-2 2.243367896841e-2 -2.671439720389e-2 -7.084740063430e-3 8.085226915491e-3 -6.190651990349e-2 -5.213576907966e-2 1.095202005735e-2 -1.437564250381e-2 -8.080541111722e-2 3.630657416235e-3 -4.504985315923e-3 -5.591435341431e-2 8.575691939048e-3 1.698054495669e-2 -9.670699483694e-2 1.386822299230e-3 -3.936854609520e-4 2.739690279193e-2 -2.425190380335e-2 -4.024545459081e-2 3.246832408018e-3 2.257031278504e-2 -2.608212189695e-3 4.398383438470e-2 -1.627020165590e-2 4.535392881925e-3 -5.596590342442e-2 -4.934464207668e-3 2.170746815429e-2 4.234721711520e-4 2.151762008815e-2 8.167775190884e-3 2.441190276677e-2 2.133069656211e-2 1.540044951616e-2 3.824507518620e-2 2.493690523945e-2 
4.439685636026e-2 2.596148681757e-2 -5.102002168611e-3 -2.173953827626e-2 -2.133942165075e-2 1.918440286813e-2 6.568696960831e-3 1.341335521119e-2 1.687762576037e-2 2.785194757046e-6 -6.218540726428e-2 -6.633507336408e-3 2.825310495342e-3 7.055394009400e-2 4.213105752066e-2 -1.221578208765e-2 -3.118572145751e-2 1.345732299264e-2 -9.360673083777e-3 5.557362550043e-2 2.452371438844e-2 -4.941636471003e-4 6.516697760350e-3 4.821534548484e-2 -5.935370968202e-2 5.447047191027e-2 7.305250086540e-3 6.164727357318e-2 -5.171757056758e-2 -3.374405642732e-2 -2.251463161807e-2 4.668934373889e-2 1.286398939335e-2 -1.523951644181e-2 3.533815893234e-3 8.962104402500e-4 -4.251994863128e-2 2.559184824752e-2 8.522245452688e-2 6.534599155422e-2 1.798339113339e-2 1.474883885418e-2 -2.257448678692e-2 1.195610552880e-2 2.688918031008e-2 -1.624739856168e-2 3.482241322218e-2 3.152501137238e-2 -5.371895822022e-3 4.395295994359e-2 -1.623890622635e-2 -1.030067986928e-3 1.735564314281e-3 2.337681006316e-2 3.743285213478e-2 
3.976791662316e-2 3.277724109048e-2 -5.050795864149e-2 -1.045233579914e-2 -1.517627010112e-2 1.658544534883e-2 2.843883638208e-2 -2.253299162973e-2 -1.570374339775e-2 5.162127428018e-2 3.733539366752e-3 -1.549722122988e-2 -1.278726811011e-2 -5.353829078677e-3 5.501548357845e-2 8.630430477635e-2 5.234762625327e-2 -2.406916079684e-2 8.076277272322e-3 -8.235421209083e-3 3.414187230752e-3 1.885358304055e-2 -1.172747615491e-2 -1.316479852725e-3 3.101028282656e-2 -2.837853994941e-2 -8.565581234471e-2 3.592710194632e-2 2.952051750884e-2 2.981206167203e-2 1.135903186224e-2 4.342845787284e-2 -3.785210574401e-2 -9.333329316232e-2 3.100444830898e-2 4.837820320131e-3 2.161290541719e-2 7.773596897571e-3 -1.556479659260e-2 -1.311583366952e-2 6.684528182870e-3 2.698120071066e-2 -4.359121691783e-2 2.165794813618e-2 -3.694240292176e-2 2.410470433594e-3 1.290833139329e-3 3.678385490854e-2 9.141044747223e-2 -6.202082525696e-4 1.815823987900e-3 1.565149846762e-2 5.429894517378e-2 -1.364770245741e-2 -2.235765576382e-2 
1.588436882638e-3 6.436689606145e-2 1.079878988046e-2 -1.044821936613e-2 -4.116156726391e-4 3.051304612238e-2 1.534361141573e-1 3.466056570682e-3 2.557316827290e-2 -2.654073861017e-2 -1.508014116749e-2 4.184347800876e-2 1.011087088938e-2 -3.093146283123e-2 -1.926796986914e-2 6.151431209618e-3 7.293707312661e-3 1.548846635670e-2 1.171188061428e-2 8.633851350600e-3 -2.569550371994e-2 2.407687369423e-2 2.712108120402e-2 -5.754429693716e-2 5.919481052600e-2 1.371340470115e-2 -3.555540920882e-2 -1.594523517340e-3 3.254633791734e-2 1.331314592581e-2 -3.468717744995e-3 1.570591992018e-2 2.505814108157e-2 -1.489579124955e-2 -1.092031996437e-2 1.830583485530e-2 -3.623228124641e-2 -4.067565120396e-2 6.630100149152e-2 1.889232291097e-2 7.281298527825e-3 4.466697963084e-2 4.216757006878e-2 -1.892708828966e-2 5.812083080170e-2 -4.090399323573e-2 -1.330089706023e-2 -1.174564143570e-2 -4.884422146736e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.230565220848e-2 3.084380685405e-2 5.244515722214e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.534361141573e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.553300378737e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.534361141573e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018393619303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931571499944e-1 5.099518152514e-1 4.606728698284e-1 7.597482447007e-1 4.549863812322e-1 5.061781697091e-1 1.805624296669e-1 4.891246438489e-1 4.938158187631e-2 3.336341268140e-2 4.780880406709e-3 3.058557828169e-2 4.590046182435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018977274711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983504885154e-1 5.064055913356e-1 4.651388236717e-1 7.594977811315e-1 4.557384051731e-1 4.768555112777e-1 1.835312430126e-1 5.112175417315e-1 4.599449464706e-2 2.670352962545e-2 5.206940360031e-3 3.530233174962e-2 4.903459247953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989791928507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860742259915e-1 5.879012074765e-1 3.902332982268e-1 5.864982419464e-1 3.927366102280e-1 5.414818223856e-1 3.019517554772e-1 5.131553323873e-1 5.078924659374e-2 6.327274188958e-2 5.973650299497e-2 5.962947090222e-2 5.633147200750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034079527564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129539684427e-1 4.999360423570e-1 4.614441948388e-1 7.640873143897e-1 4.856166125962e-1 5.040257319364e-1 1.850849792539e-1 4.611158245072e-1 4.897986471336e-2 3.030954362455e-2 9.699250274936e-3 2.559529491415e-2 4.523090571532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013957511850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940154815477e-1 5.098842712989e-1 4.517645349945e-1 7.625880471186e-1 4.610920631865e-1 5.066374695997e-1 1.818674607086e-1 4.854554860417e-1 4.788815339677e-2 3.212901522623e-2 5.248068670108e-3 2.864026880598e-2 4.674719125422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992439361758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952642198414e-1 5.843394172908e-1 3.951657081801e-1 5.907403400251e-1 3.955241107956e-1 4.982320826532e-1 2.919734251760e-1 5.560806270559e-1 5.647776166753e-2 5.715909984982e-2 6.003362259841e-2 6.205636481904e-2 4.939258180541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977273366408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939225683440e-1 5.864406978955e-1 3.952285174183e-1 5.792762612391e-1 3.858989070796e-1 5.070536809031e-1 2.858165072734e-1 5.635412542195e-1 5.302282653317e-2 5.040242013158e-2 6.411785048534e-2 6.315803495549e-2 4.939383992943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019107096909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886260431760e-1 5.114939628719e-1 4.560032131910e-1 7.647806031891e-1 4.626361200539e-1 4.999802307001e-1 1.864260400291e-1 4.850919478700e-1 4.771162882242e-2 3.286595449440e-2 6.002855115072e-3 3.017829803353e-2 4.731019936243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989337044262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772401685868e-1 5.192198632828e-1 4.510910086169e-1 7.548442488511e-1 4.337678380270e-1 5.019380713761e-1 1.774670080496e-1 5.108728869911e-1 4.764026099036e-2 3.186058603737e-2 2.684206708966e-3 3.388254326703e-2 4.682835347668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997028905312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743977021559e-1 5.211603369002e-1 4.414211748424e-1 7.497129199236e-1 4.508224206068e-1 5.062743531468e-1 1.812520841441e-1 5.041210031223e-1 4.663167572273e-2 3.515547760846e-2 3.136678584534e-3 3.441170326857e-2 4.853137528591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007432595533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920137787071e-1 5.118793030412e-1 4.301468721458e-1 7.455936377589e-1 4.734916382297e-1 5.156485680946e-1 1.880072503083e-1 4.850920938114e-1 4.644040074672e-2 3.495936264470e-2 6.347695994771e-3 2.869583888940e-2 4.911615516040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974852345730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919886375862e-1 5.854765665107e-1 3.972920938974e-1 5.728314015182e-1 3.839328839217e-1 5.458488177812e-1 2.939110244619e-1 5.252130025906e-1 4.939301017349e-2 5.834574005466e-2 6.738304869166e-2 5.190406525012e-2 5.133205329182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020423216487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966372715130e-1 5.075822950293e-1 4.607313939220e-1 7.698592266583e-1 4.540926907538e-1 5.011567977974e-1 1.772891765987e-1 4.914301468355e-1 4.854936342847e-2 3.251941094736e-2 3.770234898112e-3 2.984593882094e-2 4.695926928419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019191384126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979014343797e-1 5.068590375218e-1 4.639918187151e-1 7.568006761391e-1 4.589856193396e-1 4.785555553315e-1 1.833786412685e-1 5.103917087687e-1 4.526238528202e-2 2.711637935544e-2 4.823784715649e-3 3.592839229261e-2 4.919595101684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991394788009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892677941477e-1 5.855013583192e-1 3.874883036767e-1 5.929207035428e-1 3.957866536890e-1 5.418660722464e-1 3.005350049249e-1 5.090590389440e-1 5.103083099287e-2 6.242462259888e-2 5.890089863540e-2 5.952822431624e-2 5.708528197497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036778896176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098247873015e-1 5.013270633169e-1 4.621394906511e-1 7.676462342270e-1 4.814317399511e-1 5.015756874435e-1 1.874161587512e-1 4.646682410238e-1 4.878616562667e-2 3.032579128990e-2 9.473246237358e-3 2.595792031873e-2 4.620637003755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014980636842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953318760232e-1 5.094467022543e-1 4.563265001469e-1 7.616502395075e-1 4.653656147640e-1 5.028062116378e-1 1.801390673166e-1 4.831042864359e-1 4.734810603045e-2 3.274832049971e-2 5.165975727453e-3 2.860460003718e-2 4.694313646045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992509154557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937915502969e-1 5.849575307877e-1 3.877901295209e-1 5.966781007967e-1 3.946658019695e-1 5.022038015104e-1 2.919773580377e-1 5.547909798830e-1 5.779704420048e-2 5.844614874836e-2 5.811854886600e-2 6.147858088320e-2 4.981357905590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975318700535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906101238667e-1 5.875996569845e-1 3.998868287588e-1 5.673528632301e-1 3.861916241029e-1 5.065700695476e-1 2.918826920811e-1 5.654012705429e-1 5.184523002240e-2 4.790680210111e-2 6.740812006199e-2 6.386147501694e-2 4.880194421758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011704899889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885974760207e-1 5.120595452906e-1 4.569415447283e-1 7.534481488419e-1 4.579399570312e-1 5.029891327358e-1 1.910397150592e-1 4.866121228243e-1 4.814581487432e-2 3.120130801046e-2 6.828376059458e-3 2.939471707441e-2 4.650704133877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997143184644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779843633242e-1 5.187553065871e-1 4.482459377716e-1 7.612112487263e-1 4.437563220547e-1 5.056234549413e-1 1.737587509934e-1 5.040144290600e-1 4.805441629483e-2 3.232976778132e-2 1.838975323054e-3 3.470344537480e-2 4.686676641113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999459344692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811989724402e-1 5.169755029114e-1 4.433666669083e-1 7.565480641811e-1 4.512484380230e-1 5.009082445908e-1 1.777005860148e-1 5.059489367279e-1 4.568491316537e-2 3.344895213076e-2 2.704787319020e-3 3.484845882372e-2 4.887682145600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994853374939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769038716497e-1 5.197178044329e-1 4.357367617879e-1 7.498763611307e-1 4.507862894178e-1 5.074396526156e-1 1.798094862874e-1 5.071822477288e-1 4.571164767951e-2 3.376138891747e-2 2.633105940549e-3 3.556635833401e-2 4.972839901625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014765497993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935479764162e-1 5.095016940442e-1 4.444599263307e-1 7.600633936750e-1 4.760287219332e-1 5.099998346854e-1 1.839342458046e-1 4.765433418810e-1 4.737878000847e-2 3.250467387085e-2 6.418403633239e-3 2.742523686470e-2 4.695926884552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013162443491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973065788326e-1 5.082792179035e-1 4.487638946551e-1 7.475357779609e-1 4.684281859355e-1 5.040784559984e-1 1.877907041357e-1 4.881504808437e-1 4.728987639594e-2 3.416872977413e-2 5.994745897739e-3 2.782935676041e-2 4.754643839738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023886784746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977466019470e-1 5.064256147318e-1 4.683837755129e-1 7.724470951752e-1 4.544268752558e-1 4.754932208684e-1 1.775537345411e-1 5.094851140595e-1 4.628979870527e-2 2.632685258225e-2 4.609030680845e-3 3.551007499534e-2 4.918899569063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986572301822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911656891667e-1 5.881948506782e-1 3.872719515993e-1 5.740957453605e-1 4.114353274451e-1 5.449352182490e-1 2.936793303226e-1 5.132119722407e-1 4.864061407283e-2 6.219410186642e-2 6.392673165457e-2 5.431654852425e-2 5.350422064157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974885664703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871218843155e-1 5.908549159831e-1 3.928799504707e-1 5.831191155580e-1 3.782004698005e-1 5.475857919309e-1 2.841711060713e-1 5.306734458637e-1 5.100946332607e-2 5.689813562034e-2 5.931309889893e-2 6.061736722756e-2 5.244091963670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978393082114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934472066772e-1 5.835534456656e-1 3.875086335712e-1 5.850418437642e-1 3.971875171465e-1 5.460928245166e-1 2.920414232124e-1 5.153387873958e-1 4.967847659235e-2 5.893637236996e-2 6.382567182075e-2 5.328236059623e-2 5.245851878564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989608729573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918236770430e-1 5.836642934262e-1 3.985438897182e-1 5.815241636576e-1 3.944146685297e-1 5.360787545217e-1 3.026507926272e-1 5.144249221337e-1 5.116664967460e-2 6.271760926954e-2 6.172681766405e-2 5.701618663514e-2 5.385630467266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035152746562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.120029602019e-1 5.007881476104e-1 4.685591670918e-1 7.735613987501e-1 4.672637384405e-1 4.752134519880e-1 1.765385541545e-1 5.004469300634e-1 4.692769499077e-2 2.666257817075e-2 7.646860417204e-3 3.093139975663e-2 4.860986492554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999153534395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734045571014e-1 5.193839321892e-1 4.445256453082e-1 7.514267837621e-1 4.460944891646e-1 5.002197119738e-1 1.849825352044e-1 5.094451791946e-1 4.671516310113e-2 3.464547552466e-2 2.220566176202e-3 3.771561994680e-2 4.837387574787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995453694441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773442622647e-1 5.183968410004e-1 4.502455748862e-1 7.522811712152e-1 4.349960661967e-1 5.016627562731e-1 1.805700601952e-1 5.131336590281e-1 4.740169430998e-2 3.361701381535e-2 2.807290947008e-3 3.571916252909e-2 4.727814177958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012849844364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901686540069e-1 5.118865588917e-1 4.427665251342e-1 7.521527143788e-1 4.697737911816e-1 5.151281010253e-1 1.870957446141e-1 4.795466809868e-1 4.963710999883e-2 3.503491723189e-2 5.713204346978e-3 2.807513731213e-2 4.587070525433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010219407943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910367664038e-1 5.113867864155e-1 4.443194150470e-1 7.565770015360e-1 4.636783112219e-1 5.149565696640e-1 1.837949275834e-1 4.814965519204e-1 4.982396946458e-2 3.393473103606e-2 5.381247790916e-3 2.822838458421e-2 4.560474527505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972752954736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898142595396e-1 5.883925198173e-1 3.867596825603e-1 5.736773320439e-1 3.871267661869e-1 5.506852364476e-1 2.906763514081e-1 5.281969253172e-1 5.010310420204e-2 5.860475298239e-2 6.579688352323e-2 5.185307126994e-2 5.106606943778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997392432160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797493651689e-1 5.167372566919e-1 4.553420721860e-1 7.528511439255e-1 4.452194139737e-1 5.013532370586e-1 1.838264142210e-1 4.966423377768e-1 4.873134962705e-2 3.601284715585e-2 3.411053644179e-3 3.232278991713e-2 4.519315081294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997482664726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789303225422e-1 5.173655654098e-1 4.436603571953e-1 7.622700164981e-1 4.481690570719e-1 5.015643167814e-1 1.762499998055e-1 5.052739597831e-1 4.683613942373e-2 3.300079731362e-2 2.607018288419e-3 3.413039302565e-2 4.742472158742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999500915443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771091425875e-1 5.189577085023e-1 4.419479759328e-1 7.570629844026e-1 4.516449746246e-1 5.061878393412e-1 1.770830016523e-1 5.038722524684e-1 4.670759602709e-2 3.495015247626e-2 2.168563674405e-3 3.377596630226e-2 4.803275745123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996370226736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796263337470e-1 5.177072438064e-1 4.513941704549e-1 7.596167283489e-1 4.382680176992e-1 5.022233451314e-1 1.749369679805e-1 5.078996936116e-1 4.779597994425e-2 3.524414407887e-2 2.097377814766e-3 3.295735292665e-2 4.660287119182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001585557741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823810971870e-1 5.153548297374e-1 4.485220047870e-1 7.680129933996e-1 4.473445851512e-1 4.975699449100e-1 1.718766099137e-1 5.053979233120e-1 4.632056770502e-2 3.544958389600e-2 2.072104837610e-3 3.347383337040e-2 4.780947953372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997716340569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844434514130e-1 5.150233804089e-1 4.480373627904e-1 7.661022127800e-1 4.499461259067e-1 5.079901058788e-1 1.668994052271e-1 4.953208129754e-1 4.852311139449e-2 3.580113043099e-2 1.944765663112e-3 3.238065618760e-2 4.530381951277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000147070628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832744752453e-1 5.153212862933e-1 4.446776421495e-1 7.680071221257e-1 4.504083593216e-1 5.095753096116e-1 1.686934330113e-1 4.961904002555e-1 4.873980785970e-2 3.592169185315e-2 1.676438486659e-3 3.211854323086e-2 4.554256118388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993182362557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757917174469e-1 5.186374427159e-1 4.504139096975e-1 7.488774430438e-1 4.435180282225e-1 5.054720694766e-1 1.864130928281e-1 4.984075314405e-1 4.903051178394e-2 3.574378759994e-2 2.970022305064e-3 3.202514161818e-2 4.588166437766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013192917214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911142091025e-1 5.107897405149e-1 4.757150122735e-1 7.500521678465e-1 4.409015336027e-1 4.684799862087e-1 1.914904911854e-1 5.227132046116e-1 4.581860479292e-2 2.520766110712e-2 6.655866084815e-3 3.565075960195e-2 4.860368028116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999205197387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776615784895e-1 5.182635894848e-1 4.451193015160e-1 7.616933479469e-1 4.457341036236e-1 5.028942837111e-1 1.752138309163e-1 5.065401264116e-1 4.728222605735e-2 3.325266446407e-2 1.958713478388e-3 3.603172496523e-2 4.755970632196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993255276202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796374456178e-1 5.188388289902e-1 4.492614780782e-1 7.460191379410e-1 4.458718920302e-1 4.988943684911e-1 1.826406895365e-1 5.080730577975e-1 4.698993725114e-2 3.246095595338e-2 3.898870146399e-3 3.333393055323e-2 4.733468381571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016949669046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982779676513e-1 5.051859429010e-1 4.908339169725e-1 7.457076087005e-1 4.484311441670e-1 4.552184880530e-1 1.976044160471e-1 5.142061902568e-1 4.540714684032e-2 2.526592808163e-2 8.611773216510e-3 3.473005033771e-2 4.746909582087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995146969192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746055764781e-1 5.199032308261e-1 4.460427898989e-1 7.457726713472e-1 4.394801661046e-1 5.092179639155e-1 1.872955195740e-1 5.053619957878e-1 4.884648936702e-2 3.651653264382e-2 3.085299135768e-3 3.296440570948e-2 4.605432840347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991769223615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758104670185e-1 5.212703846512e-1 4.422323852750e-1 7.500737734320e-1 4.441385109579e-1 5.044127834732e-1 1.785136451731e-1 5.109473292758e-1 4.758679755275e-2 3.247637770271e-2 2.589664205038e-3 3.383470561673e-2 4.788239928087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998488693450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759609600998e-1 5.196687827649e-1 4.511969448580e-1 7.502179279884e-1 4.404904125195e-1 4.996493011458e-1 1.798965993226e-1 5.127870601407e-1 4.705678439204e-2 3.213836841791e-2 2.831605654772e-3 3.881743903929e-2 4.777650710651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025562695204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053172264289e-1 5.005357239640e-1 4.782313028035e-1 7.774114154161e-1 4.515417031587e-1 4.652957140079e-1 1.766384446657e-1 5.086522114591e-1 4.581718520734e-2 2.657202931122e-2 6.297144292398e-3 3.531953182348e-2 4.793306266596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997933980618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772580091466e-1 5.189730842809e-1 4.438350155783e-1 7.574339493264e-1 4.438191842442e-1 5.062260274890e-1 1.786127622305e-1 5.077711162840e-1 4.719959177352e-2 3.440775437073e-2 2.017163886246e-3 3.273415185062e-2 4.764617015680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995040590182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802990370959e-1 5.173873914084e-1 4.447702253430e-1 7.601010080405e-1 4.445114489419e-1 5.054229760329e-1 1.753240130610e-1 5.046017627068e-1 4.785652434842e-2 3.347082076224e-2 2.421648814445e-3 3.219648319406e-2 4.667725043200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002872971450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823781457428e-1 5.157261330587e-1 4.529712727091e-1 7.520392254442e-1 4.439296698417e-1 5.021179728764e-1 1.784506909044e-1 5.065902061552e-1 4.809951391963e-2 3.320259187987e-2 3.084679282215e-3 3.757295752071e-2 4.670991211535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022353969196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019372470355e-1 5.039594515942e-1 4.801882211959e-1 7.585256954666e-1 4.526424332445e-1 4.650082387259e-1 1.875073935128e-1 5.113746572001e-1 4.540242962850e-2 2.557487709181e-2 7.202531967787e-3 3.503978912391e-2 4.799100340842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996990284918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791221521474e-1 5.176338833149e-1 4.483537439953e-1 7.542187850646e-1 4.448264680090e-1 5.061642994586e-1 1.790657957522e-1 5.024871257248e-1 4.839425878563e-2 3.513311951888e-2 2.863753017446e-3 3.242431801307e-2 4.630258211615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993460129918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799203551030e-1 5.183044010436e-1 4.441314500805e-1 7.592229656918e-1 4.458632441927e-1 5.039920197348e-1 1.722714422967e-1 5.074651521522e-1 4.697251910242e-2 3.294100014883e-2 1.970259421353e-3 3.264551485257e-2 4.775980609709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993522276459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767779950981e-1 5.195686012139e-1 4.478422069193e-1 7.510838415539e-1 4.437411300047e-1 5.004893068582e-1 1.810078918228e-1 5.083272950271e-1 4.743344670503e-2 3.273678700738e-2 3.466429969379e-3 3.400875686645e-2 4.703858741290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995421536613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773666946107e-1 5.178662211882e-1 4.565229950869e-1 7.487811941022e-1 4.454758210308e-1 4.967371371662e-1 1.874544185291e-1 4.984228149301e-1 4.839574126446e-2 3.551940187153e-2 4.545823295882e-3 3.295893987830e-2 4.537433365871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011318790094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902785185562e-1 5.108917801662e-1 4.712582184835e-1 7.604926702966e-1 4.432765781624e-1 4.696391515609e-1 1.849528048087e-1 5.192392749059e-1 4.585379000924e-2 2.594952108387e-2 6.160061254688e-3 3.478527120695e-2 4.854114959911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996601578404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774973008341e-1 5.188431545383e-1 4.438705102870e-1 7.524961802998e-1 4.488580828985e-1 5.083274600026e-1 1.784579995604e-1 5.026567169486e-1 4.797704034866e-2 3.442114904268e-2 2.667650728865e-3 3.406365593227e-2 4.646467698216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997525779818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800152540826e-1 5.176622101663e-1 4.454201037916e-1 7.664486899361e-1 4.490194600576e-1 5.064318854617e-1 1.705395764594e-1 4.995722371483e-1 4.837307150272e-2 3.387925587570e-2 1.882851579231e-3 3.191443002170e-2 4.636675373469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001105300811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763827560375e-1 5.192515407694e-1 4.519470132605e-1 7.576176292762e-1 4.453985893827e-1 4.946170275683e-1 1.814406724144e-1 5.070268512048e-1 4.616113786574e-2 3.559248085760e-2 3.080828330633e-3 3.442359100778e-2 4.816518283510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002109759384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830191888531e-1 5.154310650699e-1 4.466058090552e-1 7.607836092412e-1 4.517828483895e-1 4.980730553917e-1 1.753071744841e-1 5.043591417686e-1 4.644768054598e-2 3.367190459780e-2 2.618679058410e-3 3.613912246264e-2 4.787048046595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994166662978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759165309677e-1 5.197748766664e-1 4.429285191706e-1 7.504136523737e-1 4.387040086142e-1 5.096359736159e-1 1.806935487650e-1 5.081841937192e-1 4.848257025200e-2 3.434913188762e-2 2.371426852109e-3 3.599410079319e-2 4.671812929997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016175887945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940662366371e-1 5.095735891173e-1 4.396689277357e-1 7.564717489285e-1 4.760679125401e-1 5.124797844154e-1 1.875340609502e-1 4.782820196727e-1 4.791877756882e-2 3.421206548124e-2 5.991345225882e-3 2.681674139975e-2 4.709267827203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983133649465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880313486600e-1 5.878918084163e-1 3.828854857305e-1 5.775168837594e-1 3.980054829744e-1 5.507238966276e-1 2.973384392284e-1 5.183289545214e-1 5.028652589676e-2 6.171212375079e-2 6.369535644153e-2 5.341805195337e-2 5.329929150449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017020417089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890891203843e-1 5.118815828205e-1 4.730681242085e-1 7.589822238115e-1 4.449984340608e-1 4.724727368414e-1 1.854448240909e-1 5.162196685124e-1 4.597387306923e-2 2.544730716499e-2 5.978392242638e-3 3.883259687095e-2 4.863153301150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015329935272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899968309852e-1 5.128369262090e-1 4.741866397333e-1 7.604109568472e-1 4.345933466582e-1 4.734340535079e-1 1.779306896224e-1 5.263787380717e-1 4.653167565966e-2 2.595481021955e-2 4.681248583983e-3 3.919302865613e-2 4.920099051764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980087562040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883011397345e-1 5.875381850994e-1 3.868881872613e-1 5.834293815276e-1 3.836067429761e-1 5.489183089150e-1 2.945370291150e-1 5.249205951319e-1 5.140346853564e-2 5.938396878531e-2 6.203810743225e-2 5.554812772217e-2 5.357431980390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014759871159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947730986525e-1 5.080695508113e-1 4.396831938207e-1 7.582301582024e-1 4.692980744665e-1 5.123197015766e-1 1.876011009915e-1 4.837105744946e-1 4.737756286773e-2 3.359226752013e-2 5.660719061967e-3 2.725979930094e-2 4.718406939176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011258075299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905674959811e-1 5.097111531776e-1 4.567756849935e-1 7.601021128897e-1 4.443836274490e-1 5.051634329430e-1 1.851806918720e-1 4.968032309248e-1 4.905455883701e-2 3.190124539389e-2 5.914363336497e-3 2.944411571667e-2 4.625636178458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996115984063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753189573546e-1 5.204323463889e-1 4.367372508440e-1 7.533451293822e-1 4.522351902036e-1 5.081933060753e-1 1.768695330815e-1 5.076214111186e-1 4.629753132473e-2 3.393057802463e-2 2.268758171357e-3 3.395099615142e-2 4.891499594182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995150138083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759145552262e-1 5.192740797454e-1 4.361889909703e-1 7.569527378704e-1 4.538444866154e-1 5.084111542454e-1 1.764106786145e-1 5.040291867223e-1 4.604528006083e-2 3.399691942185e-2 2.578187434859e-3 3.296311417471e-2 4.854076698095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016686011349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982214455086e-1 5.085242494566e-1 4.643451073105e-1 7.558878892956e-1 4.496356839057e-1 5.086213687985e-1 1.803027261958e-1 4.878505691202e-1 5.009235889000e-2 3.445517158935e-2 4.705467248261e-3 2.827953494152e-2 4.576443908817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034735707594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.093197699705e-1 5.054688220689e-1 4.659150567359e-1 7.589209927417e-1 4.923563476777e-1 5.022187715003e-1 1.813834129394e-1 4.575923724664e-1 4.928672866466e-2 3.016122719692e-2 1.129325185506e-2 2.484964956182e-2 4.596930421452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975657747114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889135734657e-1 5.902950761441e-1 3.894554485428e-1 5.700762774015e-1 3.958016070604e-1 5.203383282256e-1 2.843317698904e-1 5.582372495058e-1 5.290517669068e-2 5.062117320104e-2 6.354821794427e-2 6.212799927145e-2 4.900584977060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995491309672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955573409677e-1 5.857550457712e-1 3.938028706955e-1 5.855859856467e-1 3.991410424229e-1 5.095368572057e-1 2.941201855305e-1 5.470705493547e-1 5.702804512504e-2 5.885263913742e-2 5.873292686987e-2 6.186124735400e-2 4.844657359062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024517799133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996110774835e-1 5.076709835250e-1 4.639169845121e-1 7.528818317217e-1 4.584578393210e-1 5.036620964912e-1 1.841434318330e-1 4.889043646222e-1 4.959332610056e-2 3.374593371685e-2 4.965749619434e-3 2.987713536960e-2 4.708704481729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987089419331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967134910047e-1 5.828831460266e-1 3.966664340255e-1 5.964005898049e-1 3.799402167211e-1 5.389012139158e-1 2.929383808142e-1 5.243962220007e-1 5.195574403287e-2 5.692131973977e-2 5.613749162448e-2 5.859519056767e-2 5.463997905317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976108986637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844360352663e-1 5.914582856867e-1 3.853099530117e-1 5.498114964236e-1 4.107622861108e-1 5.469882175678e-1 3.056968257641e-1 5.163600042722e-1 4.717132692192e-2 6.318623776177e-2 6.922034607202e-2 5.253073259836e-2 5.317723917966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021631941417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006060536733e-1 5.047155244867e-1 4.703513843924e-1 7.603075989010e-1 4.527087782988e-1 4.739473673195e-1 1.855922266407e-1 5.103357257851e-1 4.602582350576e-2 2.609206277638e-2 6.324082842886e-3 3.570914814412e-2 4.891616465016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993564142577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777062072368e-1 5.180720563957e-1 4.558334405801e-1 7.519970743716e-1 4.419466203843e-1 4.946668338259e-1 1.821483383275e-1 5.061311962647e-1 4.766094106737e-2 3.081390231477e-2 3.814491005128e-3 3.627459249461e-2 4.649844830851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977703766823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869103043029e-1 5.909146517556e-1 3.817706289908e-1 5.657270520871e-1 4.144766860960e-1 5.492673560691e-1 2.900405476374e-1 5.194403929943e-1 4.722381138003e-2 6.139726749477e-2 6.578410585671e-2 5.070875510624e-2 5.404220705212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995600727230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002933881983e-1 5.811274834916e-1 4.007135253053e-1 5.916376279714e-1 3.920378745013e-1 5.339687642034e-1 2.957633217334e-1 5.183862768406e-1 5.130609598706e-2 5.784259097059e-2 5.960906413362e-2 5.872184595946e-2 5.419286793443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019069545532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003403861694e-1 5.046139327549e-1 4.956518355413e-1 7.500166125258e-1 4.496197244698e-1 4.489790489561e-1 1.944088729971e-1 5.146352238898e-1 4.505616181985e-2 2.416124424751e-2 8.377918727730e-3 3.573838217155e-2 4.747020126142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995481901450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833952599713e-1 5.167424553334e-1 4.493486798578e-1 7.526685842367e-1 4.488143054948e-1 4.970281290748e-1 1.790314435054e-1 5.050813679003e-1 4.691258543764e-2 3.199665739010e-2 3.502810815293e-3 3.373982038734e-2 4.721980204553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974124444664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.831117149249e-1 5.927809019158e-1 3.925680678864e-1 5.651158826304e-1 3.931023170069e-1 5.452657695604e-1 2.954445220221e-1 5.276260958920e-1 4.832088106229e-2 5.898343758705e-2 6.592797152267e-2 5.314132325358e-2 5.273555939921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029029066022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016267954206e-1 5.088894497355e-1 4.415439832789e-1 7.647314355364e-1 5.075325532464e-1 5.141908415605e-1 1.785565993482e-1 4.517952268778e-1 4.849807408086e-2 3.139992560753e-2 1.051742633301e-2 2.364126270178e-2 4.610549229420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994136651200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777948025043e-1 5.177905873736e-1 4.544824103053e-1 7.431141989513e-1 4.395240663597e-1 5.057105793803e-1 1.894750689960e-1 4.996323802944e-1 4.963603029666e-2 3.556371281032e-2 3.528601126866e-3 3.263821319999e-2 4.524599960117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989939128181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772744649519e-1 5.192893189098e-1 4.469324474968e-1 7.513093136634e-1 4.433381935096e-1 5.040322001526e-1 1.784006735180e-1 5.055988470498e-1 4.766595973800e-2 3.317726615563e-2 3.154905482937e-3 3.320491957157e-2 4.656061798136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035243756229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158494069116e-1 4.983729514499e-1 4.652683610235e-1 7.568792446964e-1 4.818369374060e-1 4.972775006003e-1 1.932440065067e-1 4.663814479580e-1 4.851459485531e-2 2.814250205292e-2 1.135387914122e-2 2.689777446001e-2 4.522514916749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984250423637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.813603063356e-1 5.895388312851e-1 3.928501473457e-1 5.784096856915e-1 3.912056835845e-1 5.392272239708e-1 3.049898086845e-1 5.176300817146e-1 5.062451081498e-2 6.188196630271e-2 6.098569214534e-2 5.964085252524e-2 5.590563323633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020975426164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026601208820e-1 5.045580851680e-1 4.757794280429e-1 7.534991522551e-1 4.546280680397e-1 4.681025245738e-1 1.895572505212e-1 5.097453077211e-1 4.570411181972e-2 2.584647928164e-2 6.720165227960e-3 3.564983183273e-2 4.852490079775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018409652291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972852741733e-1 5.061847293473e-1 4.682391541783e-1 7.535005124177e-1 4.493490119229e-1 4.910261161504e-1 1.949660441359e-1 4.954257256005e-1 4.798180191572e-2 3.038474059646e-2 6.952093606298e-3 3.121647218014e-2 4.589797606580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011591094315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913269479911e-1 5.096127852750e-1 4.577659310998e-1 7.544029674760e-1 4.466416495777e-1 4.973111680965e-1 1.938652158877e-1 4.970504717399e-1 4.806746679381e-2 3.108021723510e-2 6.918092217178e-3 3.116876675167e-2 4.637941417396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991047766536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935004212897e-1 5.825310013472e-1 3.901495838163e-1 5.907397930244e-1 3.975661932606e-1 4.859276132803e-1 2.968993599343e-1 5.657829309892e-1 5.466363321628e-2 5.261583514742e-2 6.347958540028e-2 6.522761764593e-2 5.196419818351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993053016045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031686939304e-1 5.789527462634e-1 4.003886469150e-1 5.899183363360e-1 4.031620362717e-1 4.781231593304e-1 2.979037935655e-1 5.569085358531e-1 5.434658210124e-2 5.115490807569e-2 6.419262411876e-2 6.441810096958e-2 5.041485231389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008865727843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901899210005e-1 5.111285130135e-1 4.564772805973e-1 7.532666261649e-1 4.446817217051e-1 5.002006551798e-1 1.927492474610e-1 4.956473458432e-1 4.878310866282e-2 3.254627070884e-2 6.219817944325e-3 3.083891396875e-2 4.613630559314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016660106677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904674457406e-1 5.112475180120e-1 4.649015499691e-1 7.616110330691e-1 4.433207552573e-1 4.809286883671e-1 1.818870821564e-1 5.200150386433e-1 4.645577634909e-2 2.629229519027e-2 4.699968778507e-3 3.588036693460e-2 4.895258820965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998552347824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765129829058e-1 5.199540768050e-1 4.331745146551e-1 7.566403864413e-1 4.477322584617e-1 5.109417496654e-1 1.784426727534e-1 5.075248714865e-1 4.714424243494e-2 3.414229909782e-2 2.372812621765e-3 3.538674261754e-2 4.858273787812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994713784494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755715473908e-1 5.205576965820e-1 4.446043745397e-1 7.504139831379e-1 4.429267098436e-1 5.016172942753e-1 1.815638483245e-1 5.099921304841e-1 4.672334806747e-2 3.382932770880e-2 3.305219041707e-3 3.504055126029e-2 4.856775383806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016003890924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945904651180e-1 5.090231738293e-1 4.660753485272e-1 7.622008416994e-1 4.441072134908e-1 4.797335091071e-1 1.802171754283e-1 5.182820410628e-1 4.616182991727e-2 2.640107751589e-2 4.722336515878e-3 3.563906162890e-2 4.884981708294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994821201838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741615917808e-1 5.213040057679e-1 4.456576693894e-1 7.526740209566e-1 4.417630043906e-1 5.094832296410e-1 1.774790150171e-1 5.071277584037e-1 4.838963757476e-2 3.422769376391e-2 2.237146776081e-3 3.342395025616e-2 4.689247812006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992956865984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754299518735e-1 5.201280078763e-1 4.463017226736e-1 7.522312486718e-1 4.356261873762e-1 5.037092100341e-1 1.784256468976e-1 5.159655640962e-1 4.766663956311e-2 3.317953265690e-2 2.390405708047e-3 3.432672742536e-2 4.757602113132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996830393974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774035484818e-1 5.182571983705e-1 4.461621514724e-1 7.616819170650e-1 4.417918281835e-1 5.038920086979e-1 1.742518187887e-1 5.088074109406e-1 4.710126301345e-2 3.310783717619e-2 1.832258406581e-3 3.500557252952e-2 4.753558084832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998155320632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791815573225e-1 5.179457354125e-1 4.442610292445e-1 7.615935651530e-1 4.435437688002e-1 5.070783560006e-1 1.725629116480e-1 5.084060281062e-1 4.701079082050e-2 3.289830636341e-2 1.683589290684e-3 3.430430389759e-2 4.768537857236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020663852126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958955185448e-1 5.080665791431e-1 4.661359314159e-1 7.627719064203e-1 4.495690763543e-1 5.032396607692e-1 1.796777839672e-1 4.903879569787e-1 5.013735033003e-2 3.494391094245e-2 4.986617447875e-3 2.888015297558e-2 4.597140683690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993036602671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743700686374e-1 5.199610986970e-1 4.369515937115e-1 7.525831082425e-1 4.509375094068e-1 5.109810968550e-1 1.815441158503e-1 5.005337240370e-1 4.720095113840e-2 3.541968836562e-2 2.924326007294e-3 3.209635399771e-2 4.753296772497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017051478194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974805282734e-1 5.067217710263e-1 4.541308512754e-1 7.480020889364e-1 4.791689087109e-1 5.066287234405e-1 1.930542356441e-1 4.704190562153e-1 4.746253952438e-2 3.221566340759e-2 7.519606829199e-3 2.822867839532e-2 4.601882651504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996932324984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023658468222e-1 5.795951843801e-1 3.967384694911e-1 6.019214583637e-1 3.928496893747e-1 5.083968211530e-1 2.919847059444e-1 5.421836379354e-1 5.835272925681e-2 6.142692627836e-2 5.603449738762e-2 5.582894202782e-2 4.925341656878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019231014405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910006110425e-1 5.131365257743e-1 4.700630447058e-1 7.531459807249e-1 4.683148160092e-1 4.948353693359e-1 1.872030606828e-1 4.789569482607e-1 4.818272746404e-2 3.351885511870e-2 7.365394602114e-3 2.695577415411e-2 4.655190652936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975942158564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887639942870e-1 5.903559310084e-1 4.163223360421e-1 5.530213731192e-1 3.886219430194e-1 5.069817528538e-1 2.965397431600e-1 5.567206445522e-1 5.169201933088e-2 4.767642066696e-2 6.865013080622e-2 6.419752024267e-2 4.639834947548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991692343918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986177012542e-1 5.817256644248e-1 3.918328520812e-1 6.009026612674e-1 3.932111898041e-1 5.145426682470e-1 2.903103041826e-1 5.410664042422e-1 5.881465492954e-2 6.266252524865e-2 5.429876842775e-2 5.449245160725e-2 4.921449820166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017063522841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978952458346e-1 5.059671687572e-1 4.551539750421e-1 7.510720101492e-1 4.829443150807e-1 5.061696427306e-1 1.917387285030e-1 4.651113144900e-1 4.750171182967e-2 3.309350272084e-2 7.683044391237e-3 2.728141003952e-2 4.545145327285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994214936001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822658609926e-1 5.169690550790e-1 4.508253648498e-1 7.599286781635e-1 4.427225766092e-1 5.003817065515e-1 1.725533808149e-1 5.076285661768e-1 4.725719751204e-2 3.162448670011e-2 2.281105248822e-3 3.247233522235e-2 4.730462208037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991403754956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774159185521e-1 5.190530779062e-1 4.384077548803e-1 7.506636634809e-1 4.494357155553e-1 5.068434347316e-1 1.816133651680e-1 5.041169603528e-1 4.606076433681e-2 3.287704443058e-2 2.969440411674e-3 3.327355324620e-2 4.867306190331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995326814982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794400046759e-1 5.189332987585e-1 4.411631016179e-1 7.496482336711e-1 4.544278581358e-1 5.046432226320e-1 1.802895815289e-1 5.026021315356e-1 4.572888395721e-2 3.315034420042e-2 3.552628621125e-3 3.312993214734e-2 4.861759350066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994488657714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771676988127e-1 5.188686037833e-1 4.488378814291e-1 7.547859411419e-1 4.378452631928e-1 5.076171938690e-1 1.774403907639e-1 5.071074392125e-1 4.826690942902e-2 3.346194371911e-2 2.666617109107e-3 3.362104056605e-2 4.680173468563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994699429902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819849561012e-1 5.168310696727e-1 4.478439612523e-1 7.609984675144e-1 4.472787273516e-1 4.995654297447e-1 1.723743025324e-1 5.062438369349e-1 4.657915253455e-2 3.249895610809e-2 2.136565555890e-3 3.254414613717e-2 4.781985846208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995601280926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815962610818e-1 5.171702700612e-1 4.450385264301e-1 7.597924488060e-1 4.481756250585e-1 5.066335527554e-1 1.728075627532e-1 5.035083475929e-1 4.731767799054e-2 3.216868308492e-2 1.857842541755e-3 3.228986544419e-2 4.724461732545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994901502010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794650725196e-1 5.174972954214e-1 4.493211189669e-1 7.542477472597e-1 4.462025881174e-1 5.020890427654e-1 1.799410774562e-1 5.026780853514e-1 4.762887582606e-2 3.231849120705e-2 3.112472949478e-3 3.373723834463e-2 4.666239582459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019123279617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997362680624e-1 5.061925150726e-1 4.790785033711e-1 7.521561809899e-1 4.487348636239e-1 4.665994070700e-1 1.884448969142e-1 5.156213777973e-1 4.554690298131e-2 2.515305318171e-2 6.493141674513e-3 3.664673555644e-2 4.871943332191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996071227244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778950995962e-1 5.190853828897e-1 4.436944067535e-1 7.545633156565e-1 4.479687230863e-1 5.066561651209e-1 1.782447978340e-1 5.032086858823e-1 4.816523045157e-2 3.360458090717e-2 2.639561708392e-3 3.364249403926e-2 4.670278331849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994940095310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808956419993e-1 5.171677479850e-1 4.508798746643e-1 7.561056563465e-1 4.419062654805e-1 5.015143991340e-1 1.774727929459e-1 5.049955796789e-1 4.790845999356e-2 3.335077757300e-2 2.906653454161e-3 3.317601640619e-2 4.666022964838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019726346091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010070956666e-1 5.061075295942e-1 4.545385155275e-1 7.556800088383e-1 4.791865008187e-1 4.987732215182e-1 1.861435918845e-1 4.767524556426e-1 4.705902913516e-2 3.262964341248e-2 6.324423856828e-3 2.865832481117e-2 4.686600538475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995495094612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937773474000e-1 5.850737820386e-1 3.909472652071e-1 5.915896545552e-1 4.047337076407e-1 5.371424878283e-1 2.933794445054e-1 5.138467252829e-1 4.985701464439e-2 6.331860976138e-2 5.729091904680e-2 5.793589978818e-2 5.660223691332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996795304561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756666002426e-1 5.200961375372e-1 4.506163381414e-1 7.587347975012e-1 4.432422199820e-1 4.979831212808e-1 1.791658289892e-1 5.050097090051e-1 4.768454041251e-2 3.415405673834e-2 2.296652109370e-3 3.500269622658e-2 4.714260639524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009785263573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871034996432e-1 5.146097352431e-1 4.766366234478e-1 7.555359221634e-1 4.446051568731e-1 4.662103034418e-1 1.843207704570e-1 5.192054919605e-1 4.574199877991e-2 2.495059589005e-2 6.503213258685e-3 3.552232007364e-2 4.883963234097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972193250806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933657940065e-1 5.885013584726e-1 3.995108076576e-1 5.680319647665e-1 3.866542517455e-1 5.454715953746e-1 2.850842552003e-1 5.286851683072e-1 4.988929780108e-2 5.546554622436e-2 6.518397784456e-2 5.597482937269e-2 5.037440403208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037577584457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151451016600e-1 4.978545848794e-1 4.739926632190e-1 7.729573564517e-1 4.710095945901e-1 4.701499558100e-1 1.807973292914e-1 4.953904138771e-1 4.644514887726e-2 2.662082776035e-2 9.247682463308e-3 2.955230930391e-2 4.841461627358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021997410110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929791723483e-1 5.103880982990e-1 4.474662901702e-1 7.673659031686e-1 4.700971018775e-1 5.019413298296e-1 1.769106825524e-1 4.887220461225e-1 4.725855914427e-2 3.680057952732e-2 5.035480912254e-3 2.890234952702e-2 4.812981663092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006045938728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828838119227e-1 5.141415678134e-1 4.448979710745e-1 7.721713937755e-1 4.537156394971e-1 5.003952215488e-1 1.729981974796e-1 4.989802377108e-1 4.647716097735e-2 3.426615429467e-2 1.816872808146e-3 3.565390564403e-2 4.764780418092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999643679825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782903092436e-1 5.173621369646e-1 4.475813517389e-1 7.518086629555e-1 4.507886758892e-1 4.982844036963e-1 1.833206606883e-1 5.039075605213e-1 4.677538547411e-2 3.486278039309e-2 2.911471422561e-3 3.609770447178e-2 4.765257636585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993742589367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756055057300e-1 5.204044948106e-1 4.451468919830e-1 7.495935255466e-1 4.422117485732e-1 5.110746681533e-1 1.807391362349e-1 5.026437611917e-1 4.919830550096e-2 3.389593420508e-2 2.475374950252e-3 3.455306817896e-2 4.620017430806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984385969802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892548644096e-1 5.867839386970e-1 3.862813479466e-1 5.898242705061e-1 3.898774594041e-1 5.475782605926e-1 2.893362045502e-1 5.229335218051e-1 5.051465296084e-2 6.088172897837e-2 5.994142198615e-2 5.675296473058e-2 5.442533323480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980925403394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914728111918e-1 5.869480568234e-1 3.883656375889e-1 5.790127470587e-1 3.937531922839e-1 5.485181170393e-1 2.906283560127e-1 5.214548719058e-1 5.031609787121e-2 5.963068784951e-2 6.357705582578e-2 5.509543653248e-2 5.215233541094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013979373050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906468947489e-1 5.121419438513e-1 4.691622022301e-1 7.621572289323e-1 4.422205477280e-1 4.735260949406e-1 1.807011646691e-1 5.218649440495e-1 4.645251188190e-2 2.575372248187e-2 5.100802969295e-3 3.526350080187e-2 4.898781376474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996698033218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767658150557e-1 5.190061713148e-1 4.461620299804e-1 7.529533044490e-1 4.443118135836e-1 5.068596168096e-1 1.793789805575e-1 5.066091734568e-1 4.799119795639e-2 3.341384901227e-2 2.400579078282e-3 3.404230597214e-2 4.680319599170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997573853835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786821885845e-1 5.184270174859e-1 4.414891864194e-1 7.588427429363e-1 4.444070589140e-1 5.082342657173e-1 1.756910806336e-1 5.081236502172e-1 4.719510745753e-2 3.315292597378e-2 1.861141240985e-3 3.348105013994e-2 4.798643811463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012869644974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910240222221e-1 5.108090746772e-1 4.403134226615e-1 7.566885839364e-1 4.705018100541e-1 5.144718783977e-1 1.836467555955e-1 4.840280120066e-1 4.797279976544e-2 3.356125786177e-2 5.137957915045e-3 2.767013586119e-2 4.704393401920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994890675364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764358786871e-1 5.198461637674e-1 4.473117173618e-1 7.530281728896e-1 4.402924201160e-1 5.100452204117e-1 1.774533888054e-1 5.055848122169e-1 4.861944786901e-2 3.387503571798e-2 2.470585207564e-3 3.341222931729e-2 4.651560299667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993537817654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801909934213e-1 5.182970935966e-1 4.397361050514e-1 7.515671995591e-1 4.499986402118e-1 5.051727669884e-1 1.786667258769e-1 5.059665025300e-1 4.575200769098e-2 3.317164661875e-2 3.098346614157e-3 3.300747570993e-2 4.891231378440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979285364582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919878095680e-1 5.857708830353e-1 4.217126776711e-1 5.605193870481e-1 3.915903469762e-1 4.975208887833e-1 2.961504435014e-1 5.557398904418e-1 5.176025305166e-2 4.745799784631e-2 6.870989638781e-2 6.339438674520e-2 4.697050352556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017188457279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938900239959e-1 5.104007153861e-1 4.618631440740e-1 7.521174647294e-1 4.658222869799e-1 5.010762905898e-1 1.871417613124e-1 4.831893432308e-1 4.753404128883e-2 3.220792505779e-2 6.999512263907e-3 2.829754163993e-2 4.664840672998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997994739745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753316834928e-1 5.199091158782e-1 4.435584709859e-1 7.587775238283e-1 4.436262407060e-1 5.075389377527e-1 1.758022748037e-1 5.090107008995e-1 4.766051940478e-2 3.471330260547e-2 1.701273264071e-3 3.272671125626e-2 4.763798486778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001643582819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798539829497e-1 5.162756596086e-1 4.478143231526e-1 7.643163324511e-1 4.427579741118e-1 5.055612310606e-1 1.762480251398e-1 5.040052726246e-1 4.820112650332e-2 3.543353945818e-2 2.071201354902e-3 3.281872675212e-2 4.628618765130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996391276074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771886693084e-1 5.185891769957e-1 4.391468429412e-1 7.545770738271e-1 4.502279113836e-1 5.113698980343e-1 1.791288206680e-1 5.001952817344e-1 4.758435314039e-2 3.589576101278e-2 2.713802666522e-3 3.264232148778e-2 4.713136287383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018263392271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964619106005e-1 5.067374084581e-1 4.648617960956e-1 7.669569796842e-1 4.495761953548e-1 5.021569789152e-1 1.796509592186e-1 4.885909041144e-1 4.939619456259e-2 3.343331764454e-2 5.671716408729e-3 2.923631465651e-2 4.553271655720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002764315748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822949054866e-1 5.162904807764e-1 4.509626378643e-1 7.615913558528e-1 4.414005475852e-1 5.079822114086e-1 1.734803120211e-1 5.025824646321e-1 4.940635908372e-2 3.656933162785e-2 1.955307544295e-3 3.286348583236e-2 4.538491603287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998497134456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760983900288e-1 5.194270799002e-1 4.451510671409e-1 7.599112134822e-1 4.484779923853e-1 5.037709416219e-1 1.739319011349e-1 5.064975433406e-1 4.715238436579e-2 3.591269536682e-2 1.790160919171e-3 3.266400679991e-2 4.771175797010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013584225548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923407552303e-1 5.103086611498e-1 4.428951090119e-1 7.502925050361e-1 4.733517535759e-1 5.118965537348e-1 1.875234024176e-1 4.826094249365e-1 4.768437361991e-2 3.380873068112e-2 6.145843830166e-3 2.756461300806e-2 4.716249931608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998810252663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799559593430e-1 5.174306139498e-1 4.407459744161e-1 7.604597222468e-1 4.457704730617e-1 5.073890825602e-1 1.750245979606e-1 5.078170981661e-1 4.680559244481e-2 3.356492205420e-2 1.880694967499e-3 3.369696893188e-2 4.826855256006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997164033397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796676718404e-1 5.174600676705e-1 4.424853819158e-1 7.614055189751e-1 4.461742838995e-1 5.059380531471e-1 1.731242200702e-1 5.076779782222e-1 4.704458378595e-2 3.341859904719e-2 1.730038653791e-3 3.328024768079e-2 4.775738848834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998494402839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796467768490e-1 5.175076918611e-1 4.436812861358e-1 7.583016980175e-1 4.420158195880e-1 5.071247554007e-1 1.769507171007e-1 5.092601133804e-1 4.782022215873e-2 3.266575545700e-2 2.063822599316e-3 3.427017546584e-2 4.718556882548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987963259728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910888757944e-1 5.857780049522e-1 4.014855558998e-1 5.883602658995e-1 3.874764187496e-1 5.372920820879e-1 2.926086682444e-1 5.219106007256e-1 5.073134201439e-2 5.912385731208e-2 5.954411130919e-2 5.892310328853e-2 5.364037345059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977828059059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885577555157e-1 5.870741150495e-1 3.833304547719e-1 5.776553309877e-1 3.999128679142e-1 5.506240027494e-1 2.910071075615e-1 5.206368583479e-1 4.868283079909e-2 6.114806258548e-2 6.398040159202e-2 5.234991151831e-2 5.286835966608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016789973603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937970719152e-1 5.087175701212e-1 4.654931575827e-1 7.645166905866e-1 4.473487418901e-1 4.783652928355e-1 1.800761246855e-1 5.174154789745e-1 4.648509855584e-2 2.644249135697e-2 4.712069605890e-3 3.438229174963e-2 4.903789374372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995022105124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763482548710e-1 5.194012133147e-1 4.495041820632e-1 7.538176959103e-1 4.406502230641e-1 5.015313206095e-1 1.777658121978e-1 5.093369497153e-1 4.771963437983e-2 3.511030670543e-2 2.212525102306e-3 3.454029585751e-2 4.708369133334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022834820718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001975142228e-1 5.059971474729e-1 4.594087303247e-1 7.652002729964e-1 4.557534417187e-1 4.829082232294e-1 1.764052547750e-1 5.128363482903e-1 4.640250465490e-2 2.713767579409e-2 3.389358247341e-3 3.701508143695e-2 5.018326755406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015767902517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973907806024e-1 5.081542082360e-1 4.417820336247e-1 7.624248696712e-1 4.686621712426e-1 5.116479054971e-1 1.777886985530e-1 4.854096962568e-1 4.855723218618e-2 3.357489615928e-2 4.011467622480e-3 2.922040841657e-2 4.714353444898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998403343308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788870124847e-1 5.176531092621e-1 4.500054584633e-1 7.613525760745e-1 4.405836353947e-1 5.050678138020e-1 1.767525404289e-1 5.041479125335e-1 4.845366051602e-2 3.403312191807e-2 2.366945953551e-3 3.291320402247e-2 4.618635245424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998195953748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802644320979e-1 5.172477420627e-1 4.412097741770e-1 7.632152034039e-1 4.496093465499e-1 5.046214152006e-1 1.718283648973e-1 5.066456526128e-1 4.674072689704e-2 3.447625815272e-2 1.791681684207e-3 3.253112250951e-2 4.801423350211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985561305530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843201513745e-1 5.882699340276e-1 4.006339347712e-1 5.831930431672e-1 3.854847270383e-1 5.367682448131e-1 2.992438806801e-1 5.220706503620e-1 5.113936859074e-2 6.037903738251e-2 6.109715273685e-2 5.917006461064e-2 5.379111597567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013340328657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953093923755e-1 5.089530052588e-1 4.492396207708e-1 7.539411643625e-1 4.670435348729e-1 5.043634913461e-1 1.835508937618e-1 4.883873618320e-1 4.745252214607e-2 3.275191902402e-2 5.182249420571e-3 2.958841046906e-2 4.757676301713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992370929203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773587374900e-1 5.195186250433e-1 4.429750783862e-1 7.535566652275e-1 4.443848876685e-1 5.075852400277e-1 1.784903649723e-1 5.052963150315e-1 4.801004634773e-2 3.309896346238e-2 2.621442968614e-3 3.262815720094e-2 4.684640537622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992636865036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770077404253e-1 5.187628667601e-1 4.505955540924e-1 7.533208196355e-1 4.375659834212e-1 5.012578575432e-1 1.802254107605e-1 5.108879210598e-1 4.778498993326e-2 3.228378524213e-2 2.778746383984e-3 3.340738231922e-2 4.675780745928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015815251493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949487356985e-1 5.087779981159e-1 4.434375712174e-1 7.507601468293e-1 4.742478585985e-1 5.108849942222e-1 1.887862769419e-1 4.820261176451e-1 4.753296052340e-2 3.354966420965e-2 6.523491375764e-3 2.728008298778e-2 4.705935312799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976442361419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866523028733e-1 5.876373774479e-1 3.841433113000e-1 5.722494104570e-1 4.034945063768e-1 5.488177924535e-1 2.962344239541e-1 5.179105336731e-1 4.885156501409e-2 6.081455341773e-2 6.482311680929e-2 5.274438179184e-2 5.206908585016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015944035966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934152564764e-1 5.096617598656e-1 4.678303655844e-1 7.592481933804e-1 4.455496620796e-1 4.782377234889e-1 1.807787256828e-1 5.191209594883e-1 4.649598413268e-2 2.627819241855e-2 5.043865584781e-3 3.551327938447e-2 4.877006839849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997138076606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786727264832e-1 5.185831143184e-1 4.438483903442e-1 7.565629241324e-1 4.417456848682e-1 5.071491268602e-1 1.782652384733e-1 5.060512438582e-1 4.823504458564e-2 3.360895779848e-2 2.405472942751e-3 3.492544812011e-2 4.708470382085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994171046649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772230676755e-1 5.192079637467e-1 4.429310770167e-1 7.577581868500e-1 4.438989015991e-1 5.099476216754e-1 1.739550554115e-1 5.073698074168e-1 4.768670860605e-2 3.245217934390e-2 1.864998552586e-3 3.263293780328e-2 4.724254095134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998163990894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811818257136e-1 5.167554652577e-1 4.452428464744e-1 7.587144344926e-1 4.442340738969e-1 5.038677685962e-1 1.771379017012e-1 5.074059481828e-1 4.692710096216e-2 3.294212662793e-2 2.458911735130e-3 3.349748035411e-2 4.779810689938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999707459158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801116263958e-1 5.169109518404e-1 4.534149434139e-1 7.568482810313e-1 4.414321459178e-1 4.976295736016e-1 1.782140493713e-1 5.093787877641e-1 4.737889272981e-2 3.300608801918e-2 2.932761912233e-3 3.514870662827e-2 4.730065053250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018326645197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955800225752e-1 5.080362541109e-1 4.762277617412e-1 7.544364025181e-1 4.467070811914e-1 4.697409886066e-1 1.859263454561e-1 5.195540909458e-1 4.574801241915e-2 2.569559409542e-2 6.083072235070e-3 3.597557993011e-2 4.861543937174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994510471773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786063118721e-1 5.189663090275e-1 4.393254365635e-1 7.501339778562e-1 4.475989061662e-1 5.059707606146e-1 1.794745372025e-1 5.089461861255e-1 4.631935675943e-2 3.306168266309e-2 2.783196007215e-3 3.426145646934e-2 4.906235444632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994992872398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780148409293e-1 5.187045702022e-1 4.450574867959e-1 7.587108687354e-1 4.423251383733e-1 5.088005861617e-1 1.729964502028e-1 5.081216242484e-1 4.798410442863e-2 3.251399753235e-2 1.848343496470e-3 3.295213812980e-2 4.696272316187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998431519592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794856041822e-1 5.170197502540e-1 4.502257916741e-1 7.582858175727e-1 4.449342032097e-1 5.033846164023e-1 1.772438080933e-1 5.039783802338e-1 4.785051950520e-2 3.247647205367e-2 2.565738250594e-3 3.446211790787e-2 4.651870025292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997364538695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808620447150e-1 5.172325908615e-1 4.426079892180e-1 7.610208714503e-1 4.442078724673e-1 5.061458352760e-1 1.738380339042e-1 5.088641819425e-1 4.732988119468e-2 3.240692958818e-2 2.258034267772e-3 3.307634600364e-2 4.751392780556e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994265406220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208801224375e0 4.042555867274e-1 1.170119504176e0 1.137127562987e0 1.874334055227e0 1.447791763335e-1 7.620028934880e-2 -6.916783674195e-2 5.156196404717e-3 1.696276147278e-2 1.255998250097e-2 9.620120744920e-3 3.516782663410e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986985048222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202701799422e0 4.071577053246e-1 1.691025940782e0 1.130571634108e0 1.351323116552e0 -1.187628916704e-2 7.562782038917e-2 9.282149518369e-2 3.925686871197e-3 1.136839159362e-2 1.274411715221e-2 1.491391777750e-2 4.679712233269e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981983490260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199016949554e0 4.097857063825e-1 1.692202493397e0 1.126104589439e0 1.347947149099e0 -1.083965665500e-2 7.589979015266e-2 9.429516076244e-2 3.835452711208e-3 1.145837575533e-2 1.275751032699e-2 1.499562512854e-2 4.524344206357e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003291958821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224853044810e0 3.953654912876e-1 1.183083372147e0 1.139755099521e0 1.876758244712e0 1.342621516417e-1 7.401837837038e-2 -7.191476840085e-2 5.135626515113e-3 1.688709951886e-2 1.211608794942e-2 9.551953778030e-3 3.420176971418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995211441360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226265588511e0 3.945393041090e-1 1.691171711507e0 1.139776618719e0 1.350640894906e0 -1.427803927045e-2 7.388141850835e-2 8.640668837050e-2 4.007431543218e-3 1.106101859846e-2 1.241091123842e-2 1.458940063059e-2 4.738493988387e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988387037915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207707259219e0 4.041836493174e-1 1.694913854559e0 1.125903535048e0 1.348763507448e0 -1.180386785088e-2 7.623123983986e-2 9.460132885723e-2 4.153353837908e-3 1.122599433092e-2 1.289665508283e-2 1.480622020246e-2 4.804308023613e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994906419560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227746954063e0 3.945870466043e-1 1.172905309181e0 1.136807168595e0 1.870064170105e0 1.388567806790e-1 7.485033053894e-2 -6.776595827587e-2 4.911604212294e-3 1.667081756346e-2 1.249599368872e-2 9.172612686012e-3 3.603589919571e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995274626476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222023666215e0 3.988338063892e-1 1.658380769680e0 1.124391713767e0 1.398516068670e0 -5.358664741812e-3 7.601251874703e-2 7.462636063342e-2 3.740904412912e-3 1.146840627405e-2 1.231558402080e-2 1.546754848233e-2 4.855943925229e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.957057853015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.169601142341e0 4.261974996108e-1 1.137168480003e0 1.109689105636e0 1.842495109945e0 1.823177313774e-1 8.614486162994e-2 -4.760363182414e-2 5.324731055624e-3 1.730735525722e-2 1.479003946758e-2 9.513993083677e-3 4.111435431119e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989828775686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214126425984e0 4.029082684605e-1 1.665986755010e0 1.118673996580e0 1.385622243696e0 -5.779039570963e-3 7.955284069245e-2 8.047217950645e-2 3.847563764618e-3 1.155320209098e-2 1.235915299496e-2 1.568002111249e-2 4.825165365202e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981081146074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204768992231e0 4.077885628478e-1 1.684430640562e0 1.114747080307e0 1.366879536372e0 -8.574149279731e-3 7.722665695755e-2 8.643657977248e-2 3.713743401755e-3 1.143338366358e-2 1.254144430390e-2 1.521689213750e-2 4.471782797621e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978750741289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194003087842e0 4.125314130251e-1 1.699391530525e0 1.114991952211e0 1.339023961198e0 -1.006862026571e-2 7.871839472310e-2 1.017723723322e-1 4.070864880501e-3 1.135513227223e-2 1.313646902698e-2 1.505913027293e-2 4.765053246067e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973247649728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194451483695e0 4.132803531247e-1 1.685822821925e0 1.110144290284e0 1.345705997283e0 -7.026134043113e-3 8.030174248091e-2 1.020458662382e-1 4.117442364076e-3 1.144264923966e-2 1.306722340417e-2 1.511651203527e-2 4.777401697553e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971316157120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186870097979e0 4.167723141480e-1 1.681884110104e0 1.108363000371e0 1.347648801584e0 -3.468027925270e-3 8.065063015268e-2 1.036954577815e-1 4.044159126300e-3 1.146272610139e-2 1.344843492287e-2 1.511372051675e-2 4.830732259016e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001609794404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235727968690e0 3.898447049043e-1 1.695346099276e0 1.138827057917e0 1.359766598816e0 -1.678279490089e-2 7.225647006516e-2 8.035116446047e-2 3.819629412520e-3 1.101450257984e-2 1.225978322167e-2 1.453903875027e-2 4.639571211534e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988394192593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216487135411e0 3.999478351424e-1 1.171849431129e0 1.127614382364e0 1.859533740440e0 1.498234368473e-1 7.662031614343e-2 -6.144270275642e-2 5.190492497591e-3 1.658623870327e-2 1.312768264607e-2 9.164176413582e-3 3.892027609715e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988424095119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214828800627e0 4.009322708951e-1 1.178798367506e0 1.125572764009e0 1.860030528096e0 1.486723624159e-1 7.568941219128e-2 -6.388442448953e-2 5.150776682777e-3 1.650883987930e-2 1.306934875652e-2 9.255295285213e-3 3.799753265329e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969545102768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183994007907e0 4.182962378712e-1 1.679931630310e0 1.117940847030e0 1.337322220508e0 -1.967147368807e-3 8.017791702528e-2 1.049106368739e-1 4.147657838566e-3 1.154194989324e-2 1.336264319849e-2 1.513741817648e-2 4.749083504276e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.134804064216e-2" y3="-2.455857575991e-2" z3="6.258754183704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190804934659e0" y3="6.863906061891e-1" z3="-9.524923998817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168324746957e0" y3="2.129118189317e0" z3="-2.644834063670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.926180320158e-2" y3="2.887679344476e0" z3="6.723169823744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511274317508e0" y3="-1.052550663335e-2" z3="1.218310059290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267745307316e0" y3="6.812974836155e-1" z3="-1.766614220346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274693547867e0" y3="2.184260445492e0" z3="-1.083178770879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508578371061e0" y3="2.868956124426e0" z3="2.125639767626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945215871247e0" y3="1.043273353312e-2" z3="1.161127109445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705183946797e0" y3="7.167423941998e-1" z3="9.359422989081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681511179278e0" y3="2.139587208240e0" z3="1.059063193004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901094277041e0" y3="2.885219444765e0" z3="-1.130358533411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371274929937e0" y3="-1.763773617075e-2" z3="2.334168258343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175226012040e0" y3="6.860390055788e-1" z3="-6.753220403826e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197866561315e0" y3="2.135421617421e0" z3="-2.347913624382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395958520043e0" y3="2.874882702617e0" z3="1.062341096695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874504121620e0" y3="-1.717334200506e-2" z3="1.217502073620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635009037543e0" y3="6.859666338402e-1" z3="-1.848273864220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642827471495e0" y3="2.183533017670e0" z3="-6.975217486624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864838564429e0" y3="2.858744062164e0" z3="3.050945303426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229804142903e1" y3="-1.225951276536e-2" z3="2.248505321469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106185215641e1" y3="6.996105230616e-1" z3="2.092980227339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106229962622e1" y3="2.140937278748e0" z3="2.860673287368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226933780842e1" y3="2.864976948156e0" z3="2.847338876697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472088436768e1" y3="1.100189542745e-2" z3="1.306513377866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351535618521e1" y3="6.890494202567e-1" z3="1.282028656337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348144682453e1" y3="2.140021812107e0" z3="-7.982062547331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475670036242e1" y3="2.893405518784e0" z3="-8.775279022296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724575616282e1" y3="-1.698847010822e-2" z3="-2.495885089123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594882444114e1" y3="7.434178201706e-1" z3="-2.909208618974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599896898380e1" y3="2.161838513110e0" z3="1.684060475943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719373184944e1" y3="2.829368498226e0" z3="1.253101436356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969535700490e1" y3="1.488604241854e-2" z3="8.396990472666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846722709338e1" y3="7.340961288528e-1" z3="5.499133164817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842358886650e1" y3="2.108856661234e0" z3="4.889085868110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964575162502e1" y3="2.862340326571e0" z3="-1.582329346943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396566657645e-2" y3="4.250825341269e0" z3="2.639237700227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232988655841e0" y3="4.962752849427e0" z3="2.668984905833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228328677823e0" y3="6.390659197208e0" z3="3.296417883487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.128790253259e-4" y3="7.096469711170e0" z3="3.576976957713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491917359943e0" y3="4.280727964798e0" z3="3.604941248035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252620540138e0" y3="4.986210103150e0" z3="3.772789897144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240740410444e0" y3="6.383070276037e0" z3="3.956988868958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474870008786e0" y3="7.116490669719e0" z3="3.312199709951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932870043520e0" y3="4.293729788259e0" z3="2.480079738359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715023393157e0" y3="4.988480161270e0" z3="3.843850792209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729648684335e0" y3="6.410739740775e0" z3="3.137219147109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927814416515e0" y3="7.081305679752e0" z3="8.383525638299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384140641622e0" y3="4.244948433136e0" z3="2.756481351048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148508214813e0" y3="4.969789582505e0" z3="2.702678077758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163844215911e0" y3="6.391737815181e0" z3="1.745778907443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387287319343e0" y3="7.060326147149e0" z3="6.071349651513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844715266888e0" y3="4.261662271880e0" z3="4.303871776985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614101982695e0" y3="4.963412560640e0" z3="3.677824471863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611205296142e0" y3="6.366622730374e0" z3="2.301050238131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848639641178e0" y3="7.057728559637e0" z3="1.712327593789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228845058639e1" y3="4.259671241114e0" z3="3.905618344464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106958843484e1" y3="4.974116813701e0" z3="4.671961630649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105372795258e1" y3="6.392312768994e0" z3="3.592286332426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229819874970e1" y3="7.118804849306e0" z3="3.224452961730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475080108396e1" y3="4.305163249507e0" z3="2.558638137391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353433957683e1" y3="4.987420737303e0" z3="3.705410525078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353132411348e1" y3="6.397654370297e0" z3="4.149184301232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476203879260e1" y3="7.099238623520e0" z3="3.484670978352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721731451236e1" y3="4.265506635240e0" z3="1.829219812003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598140012202e1" y3="4.987681216177e0" z3="2.536156519327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596799826782e1" y3="6.388523851669e0" z3="2.644665807175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716925995143e1" y3="7.118527234182e0" z3="-8.953430517001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967104180422e1" y3="4.275158019295e0" z3="1.741847927837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843083621739e1" y3="4.942457358077e0" z3="1.725964874901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846480158742e1" y3="6.370136399352e0" z3="-9.839310913643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968703756941e1" y3="7.102859727745e0" z3="1.779265935335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.641863733758e-2" y3="8.490369970724e0" z3="2.140626104716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227150468351e0" y3="9.214048468468e0" z3="2.112547272481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228576092399e0" y3="1.064729524841e1" z3="2.012370334356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.338996523646e-2" y3="1.136902997056e1" z3="1.037049465329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457347138636e0" y3="8.481737296619e0" z3="1.619124678520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216448520924e0" y3="9.180150324773e0" z3="-6.841009189241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242550014254e0" y3="1.066132198979e1" z3="-1.527557741969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500562561703e0" y3="1.135986004898e1" z3="1.475057292754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908338841713e0" y3="8.484020619426e0" z3="-3.231926386839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650411895909e0" y3="9.232672362090e0" z3="-1.958019637520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699683720806e0" y3="1.066320084130e1" z3="1.113885486520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924399254308e0" y3="1.134744128140e1" z3="2.645733606665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417354100402e0" y3="8.494100166932e0" z3="-2.187461040603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162681592440e0" y3="9.261576956955e0" z3="-3.282951119081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158949594190e0" y3="1.066034817510e1" z3="1.139956925417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369839206367e0" y3="1.132754115603e1" z3="2.728213716771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836193895769e0" y3="8.477200984222e0" z3="-1.764823562248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625214305805e0" y3="9.235311940447e0" z3="6.975049910243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616420429559e0" y3="1.060420825434e1" z3="1.927459959180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858895793613e0" y3="1.132456648789e1" z3="2.267405347401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231850323265e1" y3="8.469032499442e0" z3="4.258221723890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163850723e1" y3="9.223535521918e0" z3="-2.665671631640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108493706096e1" y3="1.065800914175e1" z3="4.939030662546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782615587e1" y3="1.135509264454e1" z3="1.399203721419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478926281168e1" y3="8.500776250255e0" z3="1.230954948685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355732743524e1" y3="9.151436683661e0" z3="-2.109013787453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353840667302e1" y3="1.069949494322e1" z3="-2.043979137709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477808389124e1" y3="1.138429091795e1" z3="7.240147072208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721105052723e1" y3="8.550664106667e0" z3="1.433065070141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598229561113e1" y3="9.236515037495e0" z3="1.137438713916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598744910332e1" y3="1.066590542416e1" z3="7.522900393724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722617389157e1" y3="1.133604998805e1" z3="1.438376530069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966243342649e1" y3="8.506231228807e0" z3="2.054460832941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842616939335e1" y3="9.223928579988e0" z3="2.098224535542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843232518653e1" y3="1.064704470195e1" z3="2.545966440707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967423751915e1" y3="1.135504125527e1" z3="2.640173462521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.179803023584e-4" y3="1.274837866064e1" z3="8.746273561508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201753890495e0" y3="1.348601664878e1" z3="1.869125779579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218375842373e0" y3="1.488824389026e1" z3="5.030327799478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.174441907217e-3" y3="1.560407792259e1" z3="-3.445729252488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499040538821e0" y3="1.275339682596e1" z3="2.306341927367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268524906039e0" y3="1.343038374011e1" z3="-1.604900633406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286322567594e0" y3="1.489155868614e1" z3="-3.264253365103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003659560e0" y3="1.561615558062e1" z3="6.344780666118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921342191230e0" y3="1.276115491058e1" z3="4.170478687013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697137376878e0" y3="1.347047836002e1" z3="3.418542288259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689438341543e0" y3="1.490495322843e1" z3="2.627877166000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921090456862e0" y3="1.560535283664e1" z3="2.752852010161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380462532924e0" y3="1.275113110651e1" z3="4.078786539642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157733229331e0" y3="1.346828407050e1" z3="4.291516183924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159099526417e0" y3="1.488314208648e1" z3="3.227632847687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382031757896e0" y3="1.555462635324e1" z3="1.650584374540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853475440235e0" y3="1.273587786946e1" z3="3.091633894539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605066342815e0" y3="1.345550030955e1" z3="3.340117517884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587434888131e0" y3="1.485259794484e1" z3="1.817917613332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817948566714e0" y3="1.556795344097e1" z3="-1.872083317014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230079199492e1" y3="1.274894997177e1" z3="3.414337392177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107188896074e1" y3="1.342749170463e1" z3="3.048474694956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109954464419e1" y3="1.483192385910e1" z3="-6.967132426013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233836636458e1" y3="1.557144356646e1" z3="5.909990307040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473571031904e1" y3="1.278431231999e1" z3="2.069936935578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353477713885e1" y3="1.347623570221e1" z3="3.072308321635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352961213771e1" y3="1.490928508937e1" z3="2.252678174106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477846239184e1" y3="1.563671820208e1" z3="2.415280343305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725419566428e1" y3="1.277341300697e1" z3="-7.895416152551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596603705071e1" y3="1.352415086091e1" z3="-4.017137353816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600113235008e1" y3="1.494621689259e1" z3="2.524753826461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722600190985e1" y3="1.561975156082e1" z3="2.801235412810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968256942508e1" y3="1.277806953761e1" z3="2.753569431271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847994429594e1" y3="1.349998142008e1" z3="2.103975104987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846593706510e1" y3="1.489658391160e1" z3="2.450518062682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969446696713e1" y3="1.560190813749e1" z3="1.872814633228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.098549706830e-3" y3="1.707911409341e1" z3="-2.020871041238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226969574009e0" y3="1.775312464936e1" z3="1.830098710601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213196591366e0" y3="1.916135622307e1" z3="2.478771245957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.213323444356e-2" y3="1.985808109879e1" z3="1.864363639717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479066733140e0" y3="1.702054149942e1" z3="1.441545174608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269995291059e0" y3="1.775755500380e1" z3="5.900261316506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263949482276e0" y3="1.913801673837e1" z3="1.804940787776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501124939429e0" y3="1.985322903231e1" z3="2.323279901681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908296495219e0" y3="1.700221518058e1" z3="1.827560703616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708822320488e0" y3="1.772268495158e1" z3="2.472407490505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715566714268e0" y3="1.914777604563e1" z3="2.460123098935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943623915386e0" y3="1.986438592883e1" z3="1.836716714480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405555150127e0" y3="1.697557472787e1" z3="-1.946701744814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124817903704e0" y3="1.772825912084e1" z3="-1.459496987629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159365175861e0" y3="1.916479310240e1" z3="9.032375105200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379656467366e0" y3="1.984344692208e1" z3="7.781860060094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849877081990e0" y3="1.702732307383e1" z3="-1.866796985015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642153501935e0" y3="1.772852851463e1" z3="9.797329803834e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627855608845e0" y3="1.912597453786e1" z3="6.272521874594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855512864332e0" y3="1.983126386811e1" z3="1.316840256241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230003803457e1" y3="1.698766478558e1" z3="-2.725803458636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105844496246e1" y3="1.771761992271e1" z3="-2.379848636767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107850920386e1" y3="1.911941003900e1" z3="1.000130870659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231088445610e1" y3="1.984538335515e1" z3="1.341845605133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479661585801e1" y3="1.702839725927e1" z3="1.404966032489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358116955822e1" y3="1.774523538337e1" z3="-2.156458794750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354285767025e1" y3="1.917701541132e1" z3="4.248660610097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475544318318e1" y3="1.987204998871e1" z3="5.188754700463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723247042032e1" y3="1.703407496422e1" z3="3.128820768304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600600653343e1" y3="1.773824050433e1" z3="2.197420871104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600690504879e1" y3="1.915793518464e1" z3="8.812278554481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721873531202e1" y3="1.983252957365e1" z3="7.083608840423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968999760151e1" y3="1.703729297880e1" z3="2.391694646947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845926739860e1" y3="1.774383159973e1" z3="3.160537480130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844998801501e1" y3="1.915315225096e1" z3="2.385860679146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657277098e1" y3="1.987131992515e1" z3="2.157952729646e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126562613604e-1" y3="1.643854235677e1" z3="-1.523597024542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708243035356e0" y3="1.731357943716e1" z3="-1.425646800207e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299095684500e1" y3="1.735586820881e1" z3="-1.499476789662e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403926466405e0" y3="1.403702189216e1" z3="-1.499806349761e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045892129389e1" y3="1.507180956657e1" z3="-1.389947810005e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659779997899e1" y3="1.318404346075e1" z3="-1.314264782440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.242619932430e0" y3="9.886610782174e0" z3="-1.379587173558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891612717966e0" y3="8.933139083001e0" z3="-1.535515530574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353291288094e1" y3="9.937940222733e0" z3="-1.428349366663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142971322249e0" y3="8.821128599274e0" z3="-1.515904573180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043425372260e1" y3="8.810167309578e0" z3="-1.483571554412e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779467759116e1" y3="6.715303866540e0" z3="-1.343210158253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851758826343e0" y3="2.570939967143e0" z3="-1.460563775544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.500991054108e0" y3="2.592299437291e0" z3="-1.415487376873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405613040611e1" y3="2.567892727785e0" z3="-1.353730193585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298205022091e0" y3="1.464458056906e0" z3="-1.396816305320e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.700534989004e0" y3="1.497897389595e0" z3="-1.380844098361e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660949888484e1" y3="3.298864825628e-1" z3="-1.513577828194e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-.0246,.0626;-1.1908,.6864,-.0095;-1.1683,2.1291,-.2645;.0293,2.8877,.0672;2.5113,-.0105,.1218;1.2677,.6813,-.1767;1.2747,2.1843,-.1083;2.5086,2.869,.2126;4.9452,.0104,.1161;3.7052,.7167,.0936;3.6815,2.1396,.1059;4.9011,2.8852,-.113;7.3713,-.0176,.0233;6.1752,.686,-.0068;6.1979,2.1354,-.2348;7.396,2.8749,.1062;9.8745,-.0172,.1218;8.635,.686,-.1848;8.6428,2.1835,-.0698;9.8648,2.8587,.3051;12.298,-.0123,.2249;11.0619,.6996,.2093;11.0623,2.1409,.2861;12.2693,2.865,.2847;14.7209,.011,.0131;13.5154,.689,.1282;13.4814,2.14,-.0798;14.7567,2.8934,-.0878;17.2458,-.017,-.2496;15.9488,.7434,-.2909;15.999,2.1618,.0168;17.1937,2.8294,.1253;19.6954,.0149,.084;18.4672,.7341,.0055;18.4236,2.1089,.0489;19.6458,2.8623,-.1582;.014,4.2508,.2639;-1.233,4.9628,.2669;-1.2283,6.3907,.3296;-.0004,7.0965,.3577;2.4919,4.2807,.3605;1.2526,4.9862,.3773;1.2407,6.3831,.3957;2.4749,7.1165,.3312;4.9329,4.2937,.248;3.715,4.9885,.3844;3.7296,6.4107,.3137;4.9278,7.0813,.0838;7.3841,4.2449,.2756;6.1485,4.9698,.2703;6.1638,6.3917,.1746;7.3873,7.0603,.0607;9.8447,4.2617,.4304;8.6141,4.9634,.3678;8.6112,6.3666,.2301;9.8486,7.0577,.1712;12.2885,4.2597,.3906;11.0696,4.9741,.4672;11.0537,6.3923,.3592;12.2982,7.1188,.3224;14.7508,4.3052,.2559;13.5343,4.9874,.3705;13.5313,6.3977,.4149;14.762,7.0992,.3485;17.2173,4.2655,.1829;15.9814,4.9877,.2536;15.968,6.3885,.2645;17.1693,7.1185,-.0895;19.671,4.2752,.1742;18.4308,4.9425,.1726;18.4648,6.3701,-.0984;19.687,7.1029,.1779;-.0264,8.4904,.2141;-1.2272,9.214,.2113;-1.2286,10.6473,.2012;-.0134,11.369,.1037;2.4573,8.4817,.1619;1.2164,9.1802,-.0684;1.2426,10.6613,-.1528;2.5006,11.3599,.1475;4.9083,8.484,-.3232;3.6504,9.2327,-.1958;3.6997,10.6632,.1114;4.9244,11.3474,.2646;7.4174,8.4941,-.2187;6.1627,9.2616,-.3283;6.1589,10.6603,.114;7.3698,11.3275,.2728;9.8362,8.4772,-.1765;8.6252,9.2353,.0698;8.6164,10.6042,.1927;9.8589,11.3246,.2267;12.3185,8.469,.0426;11.1116,9.2235,-.2666;11.0849,10.658,.0494;12.2878,11.3551,.1399;14.7893,8.5008,.1231;13.5573,9.1514,-.2109;13.5384,10.6995,-.2044;14.7781,11.3843,.0724;17.2111,8.5507,.1433;15.9823,9.2365,.1137;15.9874,10.6659,.0752;17.2262,11.336,.1438;19.6624,8.5062,.2054;18.4262,9.2239,.2098;18.4323,10.647,.2546;19.6742,11.355,.264;.0009,12.7484,.0875;-1.2018,13.486,.1869;-1.2184,14.8882,.0503;-.0092,15.6041,-.3446;2.499,12.7534,.2306;1.2685,13.4304,-.1605;1.2863,14.8916,-.3264;2.496,15.6162,.0634;4.9213,12.7612,.417;3.6971,13.4705,.3419;3.6894,14.905,.2628;4.9211,15.6054,.2753;7.3805,12.7511,.4079;6.1577,13.4683,.4292;6.1591,14.8831,.3228;7.382,15.5546,.1651;9.8535,12.7359,.3092;8.6051,13.4555,.334;8.5874,14.8526,.1818;9.8179,15.568,-.1872;12.3008,12.7489,.3414;11.0719,13.4275,.3048;11.0995,14.8319,-.0697;12.3384,15.5714,.0591;14.7357,12.7843,.207;13.5348,13.4762,.3072;13.5296,14.9093,.2253;14.7785,15.6367,.2415;17.2542,12.7734,-.079;15.966,13.5242,-.0402;16.0011,14.9462,.2525;17.226,15.6198,.2801;19.6826,12.7781,.2754;18.4799,13.5,.2104;18.4659,14.8966,.2451;19.6945,15.6019,.1873;.0051,17.0791,-.2021;-1.227,17.7531,.183;-1.2132,19.1614,.2479;.0221,19.8581,.1864;2.4791,17.0205,.1442;1.27,17.7576,.059;1.2639,19.138,.1805;2.5011,19.8532,.2323;4.9083,17.0022,.1828;3.7088,17.7227,.2472;3.7156,19.1478,.246;4.9436,19.8644,.1837;7.4056,16.9756,-.1947;6.1248,17.7283,-.1459;6.1594,19.1648,.0903;7.3797,19.8434,.0778;9.8499,17.0273,-.0187;8.6422,17.7285,.0098;8.6279,19.126,.0627;9.8555,19.8313,.1317;12.3,16.9877,-.2726;11.0584,17.7176,-.0238;11.0785,19.1194,.1;12.3109,19.8454,.1342;14.7966,17.0284,.1405;13.5812,17.7452,-.2156;13.5429,19.177,.0425;14.7554,19.872,.0519;17.2325,17.0341,.3129;16.006,17.7382,.2197;16.0069,19.1579,.0881;17.2187,19.8325,.0708;19.69,17.0373,.2392;18.4593,17.7438,.3161;18.45,19.1532,.2386;19.6766,19.8713,.2158;-.1127,16.4385,-1.5236;6.7082,17.3136,-1.4256;12.991,17.3559,-1.4995;1.4039,14.037,-1.4998;10.4589,15.0718,-1.3899;16.5978,13.184,-1.3143;1.2426,9.8866,-1.3796;6.8916,8.9331,-1.5355;13.5329,9.9379,-1.4283;4.143,8.8211,-1.5159;10.4343,8.8102,-1.4836;17.7947,6.7153,-1.3432;-1.8518,2.5709,-1.4606;5.501,2.5923,-1.4155;14.0561,2.5679,-1.3537;1.2982,1.4645,-1.3968;8.7005,1.4979,-1.3808;16.6095,.3299,-1.5136;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="101">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.134804064216e-2" y3="-2.455857575991e-2" z3="6.258754183704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190804934659e0" y3="6.863906061891e-1" z3="-9.524923998817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168324746957e0" y3="2.129118189317e0" z3="-2.644834063670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.926180320158e-2" y3="2.887679344476e0" z3="6.723169823744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511274317508e0" y3="-1.052550663335e-2" z3="1.218310059290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267745307316e0" y3="6.812974836155e-1" z3="-1.766614220346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274693547867e0" y3="2.184260445492e0" z3="-1.083178770879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508578371061e0" y3="2.868956124426e0" z3="2.125639767626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945215871247e0" y3="1.043273353312e-2" z3="1.161127109445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705183946797e0" y3="7.167423941998e-1" z3="9.359422989081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681511179278e0" y3="2.139587208240e0" z3="1.059063193004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901094277041e0" y3="2.885219444765e0" z3="-1.130358533411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371274929937e0" y3="-1.763773617075e-2" z3="2.334168258343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.175226012040e0" y3="6.860390055788e-1" z3="-6.753220403826e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.197866561315e0" y3="2.135421617421e0" z3="-2.347913624382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395958520043e0" y3="2.874882702617e0" z3="1.062341096695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.874504121620e0" y3="-1.717334200506e-2" z3="1.217502073620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635009037543e0" y3="6.859666338402e-1" z3="-1.848273864220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642827471495e0" y3="2.183533017670e0" z3="-6.975217486624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864838564429e0" y3="2.858744062164e0" z3="3.050945303426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229804142903e1" y3="-1.225951276536e-2" z3="2.248505321469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106185215641e1" y3="6.996105230616e-1" z3="2.092980227339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106229962622e1" y3="2.140937278748e0" z3="2.860673287368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226933780842e1" y3="2.864976948156e0" z3="2.847338876697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472088436768e1" y3="1.100189542745e-2" z3="1.306513377866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351535618521e1" y3="6.890494202567e-1" z3="1.282028656337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348144682453e1" y3="2.140021812107e0" z3="-7.982062547331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475670036242e1" y3="2.893405518784e0" z3="-8.775279022296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724575616282e1" y3="-1.698847010822e-2" z3="-2.495885089123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594882444114e1" y3="7.434178201706e-1" z3="-2.909208618974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599896898380e1" y3="2.161838513110e0" z3="1.684060475943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719373184944e1" y3="2.829368498226e0" z3="1.253101436356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969535700490e1" y3="1.488604241854e-2" z3="8.396990472666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846722709338e1" y3="7.340961288528e-1" z3="5.499133164817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842358886650e1" y3="2.108856661234e0" z3="4.889085868110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964575162502e1" y3="2.862340326571e0" z3="-1.582329346943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396566657645e-2" y3="4.250825341269e0" z3="2.639237700227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232988655841e0" y3="4.962752849427e0" z3="2.668984905833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228328677823e0" y3="6.390659197208e0" z3="3.296417883487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.128790253259e-4" y3="7.096469711170e0" z3="3.576976957713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491917359943e0" y3="4.280727964798e0" z3="3.604941248035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252620540138e0" y3="4.986210103150e0" z3="3.772789897144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240740410444e0" y3="6.383070276037e0" z3="3.956988868958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474870008786e0" y3="7.116490669719e0" z3="3.312199709951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932870043520e0" y3="4.293729788259e0" z3="2.480079738359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715023393157e0" y3="4.988480161270e0" z3="3.843850792209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729648684335e0" y3="6.410739740775e0" z3="3.137219147109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927814416515e0" y3="7.081305679752e0" z3="8.383525638299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384140641622e0" y3="4.244948433136e0" z3="2.756481351048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148508214813e0" y3="4.969789582505e0" z3="2.702678077758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163844215911e0" y3="6.391737815181e0" z3="1.745778907443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387287319343e0" y3="7.060326147149e0" z3="6.071349651513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844715266888e0" y3="4.261662271880e0" z3="4.303871776985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614101982695e0" y3="4.963412560640e0" z3="3.677824471863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611205296142e0" y3="6.366622730374e0" z3="2.301050238131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848639641178e0" y3="7.057728559637e0" z3="1.712327593789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228845058639e1" y3="4.259671241114e0" z3="3.905618344464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106958843484e1" y3="4.974116813701e0" z3="4.671961630649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105372795258e1" y3="6.392312768994e0" z3="3.592286332426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229819874970e1" y3="7.118804849306e0" z3="3.224452961730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475080108396e1" y3="4.305163249507e0" z3="2.558638137391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353433957683e1" y3="4.987420737303e0" z3="3.705410525078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353132411348e1" y3="6.397654370297e0" z3="4.149184301232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476203879260e1" y3="7.099238623520e0" z3="3.484670978352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721731451236e1" y3="4.265506635240e0" z3="1.829219812003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598140012202e1" y3="4.987681216177e0" z3="2.536156519327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596799826782e1" y3="6.388523851669e0" z3="2.644665807175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716925995143e1" y3="7.118527234182e0" z3="-8.953430517001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967104180422e1" y3="4.275158019295e0" z3="1.741847927837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843083621739e1" y3="4.942457358077e0" z3="1.725964874901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846480158742e1" y3="6.370136399352e0" z3="-9.839310913643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968703756941e1" y3="7.102859727745e0" z3="1.779265935335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.641863733758e-2" y3="8.490369970724e0" z3="2.140626104716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227150468351e0" y3="9.214048468468e0" z3="2.112547272481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228576092399e0" y3="1.064729524841e1" z3="2.012370334356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.338996523646e-2" y3="1.136902997056e1" z3="1.037049465329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.457347138636e0" y3="8.481737296619e0" z3="1.619124678520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216448520924e0" y3="9.180150324773e0" z3="-6.841009189241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242550014254e0" y3="1.066132198979e1" z3="-1.527557741969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500562561703e0" y3="1.135986004898e1" z3="1.475057292754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908338841713e0" y3="8.484020619426e0" z3="-3.231926386839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.650411895909e0" y3="9.232672362090e0" z3="-1.958019637520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699683720806e0" y3="1.066320084130e1" z3="1.113885486520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924399254308e0" y3="1.134744128140e1" z3="2.645733606665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417354100402e0" y3="8.494100166932e0" z3="-2.187461040603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162681592440e0" y3="9.261576956955e0" z3="-3.282951119081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158949594190e0" y3="1.066034817510e1" z3="1.139956925417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369839206367e0" y3="1.132754115603e1" z3="2.728213716771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836193895769e0" y3="8.477200984222e0" z3="-1.764823562248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.625214305805e0" y3="9.235311940447e0" z3="6.975049910243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616420429559e0" y3="1.060420825434e1" z3="1.927459959180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858895793613e0" y3="1.132456648789e1" z3="2.267405347401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231850323265e1" y3="8.469032499442e0" z3="4.258221723890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163850723e1" y3="9.223535521918e0" z3="-2.665671631640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108493706096e1" y3="1.065800914175e1" z3="4.939030662546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782615587e1" y3="1.135509264454e1" z3="1.399203721419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478926281168e1" y3="8.500776250255e0" z3="1.230954948685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355732743524e1" y3="9.151436683661e0" z3="-2.109013787453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353840667302e1" y3="1.069949494322e1" z3="-2.043979137709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477808389124e1" y3="1.138429091795e1" z3="7.240147072208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721105052723e1" y3="8.550664106667e0" z3="1.433065070141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598229561113e1" y3="9.236515037495e0" z3="1.137438713916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598744910332e1" y3="1.066590542416e1" z3="7.522900393724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722617389157e1" y3="1.133604998805e1" z3="1.438376530069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966243342649e1" y3="8.506231228807e0" z3="2.054460832941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842616939335e1" y3="9.223928579988e0" z3="2.098224535542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843232518653e1" y3="1.064704470195e1" z3="2.545966440707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967423751915e1" y3="1.135504125527e1" z3="2.640173462521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.179803023584e-4" y3="1.274837866064e1" z3="8.746273561508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201753890495e0" y3="1.348601664878e1" z3="1.869125779579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218375842373e0" y3="1.488824389026e1" z3="5.030327799478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.174441907217e-3" y3="1.560407792259e1" z3="-3.445729252488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499040538821e0" y3="1.275339682596e1" z3="2.306341927367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268524906039e0" y3="1.343038374011e1" z3="-1.604900633406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286322567594e0" y3="1.489155868614e1" z3="-3.264253365103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003659560e0" y3="1.561615558062e1" z3="6.344780666118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921342191230e0" y3="1.276115491058e1" z3="4.170478687013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697137376878e0" y3="1.347047836002e1" z3="3.418542288259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689438341543e0" y3="1.490495322843e1" z3="2.627877166000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921090456862e0" y3="1.560535283664e1" z3="2.752852010161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380462532924e0" y3="1.275113110651e1" z3="4.078786539642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157733229331e0" y3="1.346828407050e1" z3="4.291516183924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159099526417e0" y3="1.488314208648e1" z3="3.227632847687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382031757896e0" y3="1.555462635324e1" z3="1.650584374540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853475440235e0" y3="1.273587786946e1" z3="3.091633894539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605066342815e0" y3="1.345550030955e1" z3="3.340117517884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587434888131e0" y3="1.485259794484e1" z3="1.817917613332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.817948566714e0" y3="1.556795344097e1" z3="-1.872083317014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230079199492e1" y3="1.274894997177e1" z3="3.414337392177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107188896074e1" y3="1.342749170463e1" z3="3.048474694956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109954464419e1" y3="1.483192385910e1" z3="-6.967132426013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233836636458e1" y3="1.557144356646e1" z3="5.909990307040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473571031904e1" y3="1.278431231999e1" z3="2.069936935578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353477713885e1" y3="1.347623570221e1" z3="3.072308321635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352961213771e1" y3="1.490928508937e1" z3="2.252678174106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477846239184e1" y3="1.563671820208e1" z3="2.415280343305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725419566428e1" y3="1.277341300697e1" z3="-7.895416152551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596603705071e1" y3="1.352415086091e1" z3="-4.017137353816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600113235008e1" y3="1.494621689259e1" z3="2.524753826461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722600190985e1" y3="1.561975156082e1" z3="2.801235412810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968256942508e1" y3="1.277806953761e1" z3="2.753569431271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847994429594e1" y3="1.349998142008e1" z3="2.103975104987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846593706510e1" y3="1.489658391160e1" z3="2.450518062682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969446696713e1" y3="1.560190813749e1" z3="1.872814633228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.098549706830e-3" y3="1.707911409341e1" z3="-2.020871041238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226969574009e0" y3="1.775312464936e1" z3="1.830098710601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213196591366e0" y3="1.916135622307e1" z3="2.478771245957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.213323444356e-2" y3="1.985808109879e1" z3="1.864363639717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479066733140e0" y3="1.702054149942e1" z3="1.441545174608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269995291059e0" y3="1.775755500380e1" z3="5.900261316506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263949482276e0" y3="1.913801673837e1" z3="1.804940787776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501124939429e0" y3="1.985322903231e1" z3="2.323279901681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908296495219e0" y3="1.700221518058e1" z3="1.827560703616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708822320488e0" y3="1.772268495158e1" z3="2.472407490505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715566714268e0" y3="1.914777604563e1" z3="2.460123098935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943623915386e0" y3="1.986438592883e1" z3="1.836716714480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405555150127e0" y3="1.697557472787e1" z3="-1.946701744814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124817903704e0" y3="1.772825912084e1" z3="-1.459496987629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159365175861e0" y3="1.916479310240e1" z3="9.032375105200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379656467366e0" y3="1.984344692208e1" z3="7.781860060094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849877081990e0" y3="1.702732307383e1" z3="-1.866796985015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642153501935e0" y3="1.772852851463e1" z3="9.797329803834e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627855608845e0" y3="1.912597453786e1" z3="6.272521874594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855512864332e0" y3="1.983126386811e1" z3="1.316840256241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230003803457e1" y3="1.698766478558e1" z3="-2.725803458636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105844496246e1" y3="1.771761992271e1" z3="-2.379848636767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107850920386e1" y3="1.911941003900e1" z3="1.000130870659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231088445610e1" y3="1.984538335515e1" z3="1.341845605133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479661585801e1" y3="1.702839725927e1" z3="1.404966032489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358116955822e1" y3="1.774523538337e1" z3="-2.156458794750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354285767025e1" y3="1.917701541132e1" z3="4.248660610097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475544318318e1" y3="1.987204998871e1" z3="5.188754700463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723247042032e1" y3="1.703407496422e1" z3="3.128820768304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600600653343e1" y3="1.773824050433e1" z3="2.197420871104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600690504879e1" y3="1.915793518464e1" z3="8.812278554481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721873531202e1" y3="1.983252957365e1" z3="7.083608840423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968999760151e1" y3="1.703729297880e1" z3="2.391694646947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845926739860e1" y3="1.774383159973e1" z3="3.160537480130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844998801501e1" y3="1.915315225096e1" z3="2.385860679146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657277098e1" y3="1.987131992515e1" z3="2.157952729646e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.126562613604e-1" y3="1.643854235677e1" z3="-1.523597024542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708243035356e0" y3="1.731357943716e1" z3="-1.425646800207e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299095684500e1" y3="1.735586820881e1" z3="-1.499476789662e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403926466405e0" y3="1.403702189216e1" z3="-1.499806349761e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045892129389e1" y3="1.507180956657e1" z3="-1.389947810005e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659779997899e1" y3="1.318404346075e1" z3="-1.314264782440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.242619932430e0" y3="9.886610782174e0" z3="-1.379587173558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891612717966e0" y3="8.933139083001e0" z3="-1.535515530574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353291288094e1" y3="9.937940222733e0" z3="-1.428349366663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142971322249e0" y3="8.821128599274e0" z3="-1.515904573180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043425372260e1" y3="8.810167309578e0" z3="-1.483571554412e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.779467759116e1" y3="6.715303866540e0" z3="-1.343210158253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.851758826343e0" y3="2.570939967143e0" z3="-1.460563775544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.500991054108e0" y3="2.592299437291e0" z3="-1.415487376873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405613040611e1" y3="2.567892727785e0" z3="-1.353730193585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298205022091e0" y3="1.464458056906e0" z3="-1.396816305320e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.700534989004e0" y3="1.497897389595e0" z3="-1.380844098361e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660949888484e1" y3="3.298864825628e-1" z3="-1.513577828194e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-.0246,.0626;-1.1908,.6864,-.0095;-1.1683,2.1291,-.2645;.0293,2.8877,.0672;2.5113,-.0105,.1218;1.2677,.6813,-.1767;1.2747,2.1843,-.1083;2.5086,2.869,.2126;4.9452,.0104,.1161;3.7052,.7167,.0936;3.6815,2.1396,.1059;4.9011,2.8852,-.113;7.3713,-.0176,.0233;6.1752,.686,-.0068;6.1979,2.1354,-.2348;7.396,2.8749,.1062;9.8745,-.0172,.1218;8.635,.686,-.1848;8.6428,2.1835,-.0698;9.8648,2.8587,.3051;12.298,-.0123,.2249;11.0619,.6996,.2093;11.0623,2.1409,.2861;12.2693,2.865,.2847;14.7209,.011,.0131;13.5154,.689,.1282;13.4814,2.14,-.0798;14.7567,2.8934,-.0878;17.2458,-.017,-.2496;15.9488,.7434,-.2909;15.999,2.1618,.0168;17.1937,2.8294,.1253;19.6954,.0149,.084;18.4672,.7341,.0055;18.4236,2.1089,.0489;19.6458,2.8623,-.1582;.014,4.2508,.2639;-1.233,4.9628,.2669;-1.2283,6.3907,.3296;-.0004,7.0965,.3577;2.4919,4.2807,.3605;1.2526,4.9862,.3773;1.2407,6.3831,.3957;2.4749,7.1165,.3312;4.9329,4.2937,.248;3.715,4.9885,.3844;3.7296,6.4107,.3137;4.9278,7.0813,.0838;7.3841,4.2449,.2756;6.1485,4.9698,.2703;6.1638,6.3917,.1746;7.3873,7.0603,.0607;9.8447,4.2617,.4304;8.6141,4.9634,.3678;8.6112,6.3666,.2301;9.8486,7.0577,.1712;12.2885,4.2597,.3906;11.0696,4.9741,.4672;11.0537,6.3923,.3592;12.2982,7.1188,.3224;14.7508,4.3052,.2559;13.5343,4.9874,.3705;13.5313,6.3977,.4149;14.762,7.0992,.3485;17.2173,4.2655,.1829;15.9814,4.9877,.2536;15.968,6.3885,.2645;17.1693,7.1185,-.0895;19.671,4.2752,.1742;18.4308,4.9425,.1726;18.4648,6.3701,-.0984;19.687,7.1029,.1779;-.0264,8.4904,.2141;-1.2272,9.214,.2113;-1.2286,10.6473,.2012;-.0134,11.369,.1037;2.4573,8.4817,.1619;1.2164,9.1802,-.0684;1.2426,10.6613,-.1528;2.5006,11.3599,.1475;4.9083,8.484,-.3232;3.6504,9.2327,-.1958;3.6997,10.6632,.1114;4.9244,11.3474,.2646;7.4174,8.4941,-.2187;6.1627,9.2616,-.3283;6.1589,10.6603,.114;7.3698,11.3275,.2728;9.8362,8.4772,-.1765;8.6252,9.2353,.0698;8.6164,10.6042,.1927;9.8589,11.3246,.2267;12.3185,8.469,.0426;11.1116,9.2235,-.2666;11.0849,10.658,.0494;12.2878,11.3551,.1399;14.7893,8.5008,.1231;13.5573,9.1514,-.2109;13.5384,10.6995,-.2044;14.7781,11.3843,.0724;17.2111,8.5507,.1433;15.9823,9.2365,.1137;15.9874,10.6659,.0752;17.2262,11.336,.1438;19.6624,8.5062,.2054;18.4262,9.2239,.2098;18.4323,10.647,.2546;19.6742,11.355,.264;.0009,12.7484,.0875;-1.2018,13.486,.1869;-1.2184,14.8882,.0503;-.0092,15.6041,-.3446;2.499,12.7534,.2306;1.2685,13.4304,-.1605;1.2863,14.8916,-.3264;2.496,15.6162,.0634;4.9213,12.7612,.417;3.6971,13.4705,.3419;3.6894,14.905,.2628;4.9211,15.6054,.2753;7.3805,12.7511,.4079;6.1577,13.4683,.4292;6.1591,14.8831,.3228;7.382,15.5546,.1651;9.8535,12.7359,.3092;8.6051,13.4555,.334;8.5874,14.8526,.1818;9.8179,15.568,-.1872;12.3008,12.7489,.3414;11.0719,13.4275,.3048;11.0995,14.8319,-.0697;12.3384,15.5714,.0591;14.7357,12.7843,.207;13.5348,13.4762,.3072;13.5296,14.9093,.2253;14.7785,15.6367,.2415;17.2542,12.7734,-.079;15.966,13.5242,-.0402;16.0011,14.9462,.2525;17.226,15.6198,.2801;19.6826,12.7781,.2754;18.4799,13.5,.2104;18.4659,14.8966,.2451;19.6945,15.6019,.1873;.0051,17.0791,-.2021;-1.227,17.7531,.183;-1.2132,19.1614,.2479;.0221,19.8581,.1864;2.4791,17.0205,.1442;1.27,17.7576,.059;1.2639,19.138,.1805;2.5011,19.8532,.2323;4.9083,17.0022,.1828;3.7088,17.7227,.2472;3.7156,19.1478,.246;4.9436,19.8644,.1837;7.4056,16.9756,-.1947;6.1248,17.7283,-.1459;6.1594,19.1648,.0903;7.3797,19.8434,.0778;9.8499,17.0273,-.0187;8.6422,17.7285,.0098;8.6279,19.126,.0627;9.8555,19.8313,.1317;12.3,16.9877,-.2726;11.0584,17.7176,-.0238;11.0785,19.1194,.1;12.3109,19.8454,.1342;14.7966,17.0284,.1405;13.5812,17.7452,-.2156;13.5429,19.177,.0425;14.7554,19.872,.0519;17.2325,17.0341,.3129;16.006,17.7382,.2197;16.0069,19.1579,.0881;17.2187,19.8325,.0708;19.69,17.0373,.2392;18.4593,17.7438,.3161;18.45,19.1532,.2386;19.6766,19.8713,.2158;-.1127,16.4385,-1.5236;6.7082,17.3136,-1.4256;12.991,17.3559,-1.4995;1.4039,14.037,-1.4998;10.4589,15.0718,-1.3899;16.5978,13.184,-1.3143;1.2426,9.8866,-1.3796;6.8916,8.9331,-1.5355;13.5329,9.9379,-1.4283;4.143,8.8211,-1.5159;10.4343,8.8102,-1.4836;17.7947,6.7153,-1.3432;-1.8518,2.5709,-1.4606;5.501,2.5923,-1.4155;14.0561,2.5679,-1.3537;1.2982,1.4645,-1.3968;8.7005,1.4979,-1.3808;16.6095,.3299,-1.5136;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4271745</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5050690</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0352496</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4966716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3998717</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0243935</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4203839</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4769974</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4207831</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4455179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328187</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4203164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4224934</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0331024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4199681</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4188863</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4198830</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4189138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4198866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4191745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4198509</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4194317</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4198568</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4195037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332686</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4198290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4195599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332800</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.419428</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.045587503158e-2 2.412741991227e-2 -1.480231820084e-2 1.088428341105e-2 -1.929571552689e-2 1.693644857301e-3 1.814449033688e-2 -1.134477483266e-2 -9.711160081387e-3 6.441240548328e-3 -3.070149458550e-2 -4.629649583120e-3 2.048500423916e-2 -1.321137376025e-2 -2.555619827931e-2 1.675546619915e-2 1.756243460407e-3 -1.199124368499e-2 -1.720312978578e-2 -2.076099660085e-2 -5.649201309003e-2 3.977066435872e-2 -4.270010556025e-2 -5.139133078660e-3 3.588159198028e-2 1.125253192645e-2 -4.924746303229e-4 -6.262788806193e-3 -3.094536332334e-2 -2.276254869917e-2 1.415353245136e-3 3.655404447106e-2 -2.009084085600e-2 1.365734222607e-2 1.602867738153e-2 9.823886370337e-3 5.079676679210e-3 -6.402373816609e-2 -3.422972187734e-2 -1.203567651041e-2 1.354193973433e-2 -3.582545816140e-2 1.116153991602e-2 2.909693708884e-3 -5.333844851218e-2 -5.924438664070e-2 -4.754289917055e-2 -2.856328772956e-2 4.059538077003e-2 -6.027875175551e-2 
-3.443024378134e-2 -8.538440411224e-3 -7.830631976328e-2 1.344991535588e-2 6.704011725285e-2 -3.503171521257e-2 -5.775192287924e-3 2.266687738440e-2 -4.805095443971e-2 5.074223538525e-2 4.497194593033e-2 1.634460654294e-2 -7.607231470539e-4 -2.797236559882e-2 -3.830890421871e-2 3.792669127909e-3 -1.158420253196e-2 5.121551248730e-2 2.091463243339e-2 3.588442603573e-2 -6.073583591658e-2 5.271625568358e-3 -1.453404145631e-2 6.043460660045e-3 -2.489552123064e-2 -2.072833114273e-2 -4.763489563007e-3 -2.159980232454e-2 2.297191577837e-2 -2.699723493942e-2 1.020097058355e-2 -1.005377156137e-2 2.054071662685e-2 4.286518768826e-3 3.306834811558e-2 -3.335720486255e-3 5.377236097761e-4 -1.060130419714e-2 -3.242772303607e-2 -1.184574512413e-2 -1.974651045041e-2 -1.480626984751e-2 -4.226237500894e-2 -2.248627648891e-2 3.760887490260e-2 -3.643561496687e-2 7.441908586264e-3 -1.784957525188e-2 -1.049915496413e-2 -2.764445146970e-2 4.246068611908e-2 -4.335430776506e-2 2.950406626498e-2 -1.040972226591e-1 -5.588952909371e-2 
-1.120056781815e-2 1.437830178472e-2 -5.189855004871e-2 1.034444531641e-2 3.473033285645e-2 7.809468180539e-4 -2.915746989424e-2 -1.371955491019e-2 3.338750481011e-2 5.450698712731e-2 -2.749666666333e-2 5.008467187804e-2 -6.586883016514e-2 -1.845096771441e-3 2.757191863905e-2 2.524782992647e-2 1.567169645320e-2 2.158823767798e-2 -2.724871065883e-2 -3.187538299263e-2 9.002852893143e-4 4.829074725800e-3 -4.876496710956e-2 4.280975182629e-2 1.892424528839e-2 2.156019259269e-2 -2.225876307960e-2 -1.677408357774e-2 -3.096461620792e-2 1.008291009378e-2 1.715658201303e-2 3.075002775960e-2 -2.925725308893e-3 -2.018740362989e-2 -6.331030494356e-2 -9.610862084832e-4 1.520513317773e-2 -3.322362417410e-2 -3.885607850019e-4 -3.075566423203e-2 5.513202060569e-2 -3.861098346922e-2 2.488076189908e-3 4.582379657580e-2 -5.059159789937e-3 2.838596465314e-2 -1.937075546122e-2 -5.039260092588e-3 2.165953519361e-2 2.367578049238e-2 9.277239868549e-3 2.110948272721e-2 4.415799998382e-3 2.712276320762e-2 2.954349441114e-2 
7.033437730603e-3 -6.691666349190e-3 -2.868878398180e-2 -8.708386742348e-3 7.294590253315e-2 -5.966597593477e-2 2.530314038754e-2 2.697609125987e-2 4.232222541782e-2 5.132837199119e-2 4.439115334095e-2 4.902672078674e-3 1.942377121904e-2 3.792564483609e-2 3.743421636323e-2 -1.130226170870e-2 4.847733534650e-2 6.321879072902e-3 1.409044291055e-2 -4.890494381882e-3 1.843044441862e-2 -1.133752299916e-2 -1.142024297178e-3 -3.936907342978e-2 2.381654024590e-2 5.884294011373e-2 -1.158919767449e-2 3.509024890740e-3 1.686793993046e-2 -2.206667204154e-2 2.697727384075e-2 5.860507606074e-3 3.158164399500e-3 2.778051778186e-2 -3.317393580993e-2 -4.857660195689e-3 -2.564382720180e-2 -3.634202904469e-2 2.155324226168e-3 -3.013488478655e-2 -1.124509614513e-2 2.896747697534e-2 2.680394998018e-2 -1.826004835181e-2 4.474107803880e-2 -6.043001014472e-3 -2.289193472019e-2 -4.335359754851e-2 -5.101334166797e-2 7.571801483577e-3 3.626779132592e-2 -1.350566493369e-2 1.633552471916e-2 -2.653409970042e-2 7.259528181363e-2 
6.526496477386e-2 8.818540439639e-4 -5.685886244784e-3 6.197263839240e-2 -3.036687611822e-2 -2.057006588931e-2 4.680866440340e-2 4.554402659015e-2 2.842760780367e-3 1.086710186285e-2 2.935357001850e-2 5.117906732291e-2 -2.153423482173e-2 -5.964257098867e-2 1.786195240723e-2 4.696980867478e-2 1.350479175121e-3 1.028075326855e-2 -3.054014760779e-2 -7.716982268471e-2 -3.304939698027e-3 -5.001474234451e-3 1.620161133846e-2 5.427859431947e-2 -2.115690831818e-2 -3.875845223506e-2 -4.716730431531e-3 -7.630935705140e-2 -5.448673638888e-2 -1.362388886282e-2 -1.482930107138e-2 -1.444564245054e-3 2.391691919314e-2 1.139532230121e-3 -2.564961534268e-2 -2.722290062361e-2 -2.654911676232e-2 -1.452085248905e-2 -4.093775407717e-2 -1.950935824966e-2 -1.441696335028e-2 -9.938171821825e-3 -1.956786713630e-2 -1.521936908387e-6 -2.242966807960e-2 -1.555892182185e-2 -2.270625009871e-2 2.216781310233e-2 -9.020834804561e-5 1.915565304126e-3 1.690251284372e-2 -4.573611316635e-2 -1.267820285224e-4 -3.046570209401e-2 
-1.726743787915e-2 3.685194706836e-2 3.469962343089e-2 -5.126885323979e-3 3.547106092531e-2 4.266855043063e-2 4.302377175530e-2 1.326711922173e-4 -3.156889257058e-2 -2.545245834432e-2 1.569332447952e-2 -1.524978909669e-2 -2.753518906153e-2 -1.353764655919e-2 -4.970943844728e-3 -7.677723777830e-3 1.178300236795e-2 4.804637123969e-2 7.135804799346e-3 3.456776897929e-2 1.924750647487e-2 3.296285964829e-3 -5.256668828992e-3 -1.689508511420e-2 -2.595666055816e-2 -2.969466737134e-2 -3.270247635514e-2 -4.698772092376e-2 -1.824281362607e-3 -1.514771982555e-2 -3.724176873919e-2 -1.233733321666e-2 5.652870675665e-2 1.226757664858e-2 4.076448478662e-2 -2.294447555062e-2 1.157584002197e-2 -4.385826708002e-3 -1.950741594395e-2 -2.281863877818e-2 2.129964160940e-2 8.820137130932e-4 -1.431859594190e-2 7.223352223430e-3 -2.630547262322e-5 2.785335874606e-2 -2.748876190769e-4 -5.011618698672e-2 3.294240536425e-3 -5.431410576149e-2 1.578670826687e-2 -1.277711918020e-2 -2.088697748686e-2 1.481584814424e-2 8.934478225782e-3 
-2.239731547703e-2 -3.477571736031e-2 -2.846620944130e-2 -6.530251963704e-3 6.700459324358e-2 -2.058902618232e-2 -2.946775702156e-2 -2.629863783855e-2 1.252648853734e-2 1.394973628242e-2 1.960597456864e-2 -5.035253527659e-2 6.070380234195e-2 3.020210254526e-2 -2.832793283308e-2 -8.348702649589e-3 2.590932136011e-2 -1.104387499437e-1 2.680661456255e-2 9.930941559676e-3 -5.358557709829e-2 -1.527331022859e-2 1.706634898070e-2 -1.615531272022e-2 3.058436109606e-2 -3.129091830758e-3 -2.642549478010e-2 -4.080855209735e-2 -1.057647120869e-2 -4.750203484503e-2 -6.009807383148e-3 -7.063920856138e-2 -9.102243144881e-3 2.892593187418e-3 -1.873146100065e-2 3.360727177665e-2 3.591515476748e-2 3.576222023217e-3 -2.413436245600e-2 -5.650246139100e-2 9.754352969287e-3 -1.825018716687e-3 1.393421017806e-2 -4.230892651092e-2 2.485098282928e-2 3.213403141402e-2 -1.960980516475e-3 -2.144798710269e-3 -3.935310956578e-2 -7.440708792230e-3 1.387657815287e-2 6.394477862199e-2 1.392155658962e-2 -1.333859570871e-2 5.306441591648e-3 
-4.205286225720e-3 6.344333091049e-3 -6.802844699185e-2 7.350334513533e-3 3.276277084783e-2 -4.403882861348e-2 7.591656329193e-2 -8.063254178496e-3 1.732392633416e-2 -6.377769327382e-2 -5.549672756492e-2 3.936935556368e-3 -2.884696568664e-2 3.348929658085e-3 4.540697321895e-2 -7.075247496600e-3 -1.648412566620e-2 5.714033751008e-3 -2.453504112694e-2 1.833675006470e-2 -2.107883692025e-2 -1.085580474496e-2 9.168163863174e-3 -5.340519134201e-2 -4.374695021008e-2 1.079763414900e-2 -1.394314677625e-2 -6.385132017345e-2 2.333445141134e-3 9.337436238571e-4 -4.593421741002e-2 1.311046970954e-2 1.534315065292e-2 -8.224390515286e-2 1.704736417339e-3 -1.770917058431e-3 1.632211023860e-2 -2.552923191220e-2 -3.718753153062e-2 4.045788583914e-3 2.270174964398e-2 -2.499285664116e-3 3.718573754551e-2 -1.767982356574e-2 4.756953444309e-3 -5.085302718591e-2 -4.101349717179e-3 1.977538284310e-2 -1.623396305868e-3 1.953182261044e-2 -1.623554282474e-3 1.769951322957e-2 2.183612792579e-2 1.593590821591e-2 4.525617146990e-2 
2.858594175016e-2 4.020630594242e-2 1.814688747147e-2 -5.157126929030e-3 -1.502128007195e-2 -1.781417119158e-2 1.934377385920e-2 3.138952045687e-3 1.028790175545e-2 1.553227558796e-2 -6.815524572340e-3 -4.628232707762e-2 -4.666277881262e-3 -3.598693016459e-3 5.493023495331e-2 3.908367528097e-2 -8.870142706443e-3 -2.606514700517e-2 1.266250308062e-2 -6.441586442328e-3 4.387610537247e-2 2.573521631373e-2 -7.350492070781e-4 1.205350813516e-2 4.912622030993e-2 -4.690278110230e-2 4.178115001477e-2 6.452537315844e-3 4.921438842491e-2 -3.918224465513e-2 -3.464401821682e-2 -8.235655541232e-3 3.763161576769e-2 1.447982451468e-2 -1.648073346238e-2 5.439024085427e-3 3.781537871812e-4 -4.041030511373e-2 1.891893729729e-2 8.370481143999e-2 5.644276839136e-2 1.868357179764e-2 1.408479447819e-2 -1.577986682043e-2 1.206226322470e-2 2.589116963113e-2 -1.785177926659e-2 3.337605134433e-2 3.157378551439e-2 -7.539105452826e-3 3.843421148800e-2 -1.714486710787e-2 -1.457259480654e-3 3.221078879715e-3 2.437829757059e-2 
2.932219567579e-2 3.819340776814e-2 3.293499272345e-2 -3.468515608805e-2 -1.085093089655e-2 -1.119825652169e-2 1.063531116134e-2 2.309285020265e-2 -2.223837043892e-2 -1.246012653379e-2 4.708578772486e-2 3.478081688375e-3 -1.140623244668e-2 -7.829821485294e-3 -6.966970835807e-3 4.512836444593e-2 6.381726861774e-2 5.018001406383e-2 -2.438778755490e-2 9.526573068595e-3 -6.224304171473e-3 -2.905775182155e-3 1.823826856986e-2 -1.163561450975e-2 -2.128954336061e-4 2.178935701867e-2 -2.886375513455e-2 -7.641129734388e-2 2.697695981150e-2 2.959899059045e-2 2.000047199252e-2 1.120853528987e-2 4.514791703246e-2 -2.802183879367e-2 -7.824567671675e-2 2.910489808388e-2 1.249450623667e-3 2.197625838215e-2 6.450131965470e-3 4.596818856912e-4 -6.088421224805e-3 5.340011583999e-3 2.195782784504e-2 -3.884357023412e-2 2.032855393583e-2 -3.289199123904e-2 1.340589995973e-2 1.778001267527e-3 2.810618477475e-2 7.605425717951e-2 6.784658049239e-4 5.657874333313e-4 1.639060566854e-2 5.154848949484e-2 -1.005557683959e-2 
-2.134381694559e-2 6.543162299651e-3 6.388397396639e-2 1.125257415673e-2 -1.229310588218e-2 1.083861761879e-3 2.513083276944e-2 1.397390512233e-1 7.719503252398e-4 2.312328899757e-2 -1.149180968410e-2 -2.210776027147e-2 4.960740855249e-2 7.040188973717e-3 -3.223479915031e-2 -1.677520412574e-2 1.661017687489e-3 9.026268472479e-3 1.344906687551e-2 7.951390525067e-3 8.508946843594e-3 -2.383271578680e-2 2.328636606188e-2 2.730103855794e-2 -5.431292648907e-2 5.307006566169e-2 1.475682930835e-2 -3.395222802287e-2 -2.988757427226e-3 3.263376979477e-2 1.388495631446e-2 -3.530235931486e-3 1.411888870253e-2 2.580099750875e-2 -8.806182279221e-3 -1.050183960810e-2 1.797017939412e-2 -3.298683577999e-2 -3.719559186644e-2 6.898768695570e-2 1.872300550929e-2 6.363464552229e-3 4.558451303874e-2 4.249724641828e-2 -1.923419713170e-2 4.801542386746e-2 -3.280974834341e-2 -1.120227140710e-2 -1.546708753561e-2 -8.963200977860e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.048936438846e-2 3.534555803890e-2 1.080316416948e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.397390512233e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.092736344490e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.397390512233e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018383695813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930904607705e-1 5.099752115506e-1 4.606119133880e-1 7.596646638147e-1 4.548932475101e-1 5.062332979790e-1 1.806401174076e-1 4.892460505009e-1 4.938066989704e-2 3.336442439683e-2 4.780604660760e-3 3.059276449028e-2 4.591026944710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018985469329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982944555592e-1 5.064303158137e-1 4.651121509442e-1 7.594434026094e-1 4.557235822467e-1 4.768753488528e-1 1.835744079135e-1 5.112792071879e-1 4.599277248999e-2 2.670426850419e-2 5.205365057109e-3 3.530952604350e-2 4.904066610696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989815473750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861269921526e-1 5.878803292781e-1 3.902618496599e-1 5.865965970230e-1 3.927198983401e-1 5.414396585588e-1 3.019086060026e-1 5.130998475977e-1 5.079526724632e-2 6.327395852485e-2 5.972972146439e-2 5.964414680101e-2 5.633860110078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034059545677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130021347825e-1 4.999206457166e-1 4.613777741354e-1 7.641356605648e-1 4.856155968984e-1 5.040272689162e-1 1.850092721014e-1 4.611561095056e-1 4.897807696226e-2 3.030732929183e-2 9.693076128789e-3 2.559902563175e-2 4.523757504136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013994566201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939626599127e-1 5.099016802254e-1 4.517325968655e-1 7.625018533501e-1 4.610967116305e-1 5.067243767773e-1 1.819420327336e-1 4.854656188921e-1 4.789685207795e-2 3.213879097203e-2 5.247717427498e-3 2.863799963629e-2 4.674567569989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992430717460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952867671497e-1 5.843284457358e-1 3.951745893656e-1 5.907870275070e-1 3.955254425901e-1 4.981827798226e-1 2.919589818646e-1 5.560579609395e-1 5.648050630377e-2 5.716620206670e-2 6.003179963614e-2 6.205719723829e-2 4.939301724020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977253470720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939597571879e-1 5.864235904437e-1 3.952618546148e-1 5.792964437885e-1 3.859385724681e-1 5.070298018249e-1 2.857731678371e-1 5.635103890959e-1 5.301885656056e-2 5.039674643070e-2 6.410670389848e-2 6.314497784139e-2 4.939260872736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019102906714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886535964809e-1 5.114870302044e-1 4.560184485632e-1 7.648007869734e-1 4.626803633616e-1 4.999532243182e-1 1.863877826310e-1 4.850562853963e-1 4.770933343885e-2 3.286884254349e-2 5.998798940073e-3 3.017738926025e-2 4.731102460232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989370542208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771478993720e-1 5.192623397161e-1 4.510830353799e-1 7.547976745059e-1 4.337682784900e-1 5.019861066063e-1 1.775134790193e-1 5.108971540403e-1 4.764464289146e-2 3.186868036735e-2 2.682511404245e-3 3.388640555601e-2 4.683233485883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996979140696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744930930747e-1 5.211219311987e-1 4.414505440954e-1 7.498033394152e-1 4.508622991953e-1 5.061716034248e-1 1.811677835055e-1 5.040711220317e-1 4.662039002498e-2 3.514332230865e-2 3.136109107537e-3 3.440608987058e-2 4.853151344334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007453008449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920571142107e-1 5.118594026446e-1 4.301670187485e-1 7.456306321043e-1 4.735737472024e-1 5.155915101935e-1 1.879727209066e-1 4.850469573803e-1 4.643520875248e-2 3.495237755137e-2 6.346399549083e-3 2.869918697144e-2 4.912073223401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974856813421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919150630799e-1 5.854975761513e-1 3.972789548244e-1 5.728040653339e-1 3.838705048513e-1 5.458808366757e-1 2.939801024916e-1 5.252330942363e-1 4.940349414070e-2 5.836217120942e-2 6.736810978183e-2 5.192531438001e-2 5.133752626505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020387029738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965815620633e-1 5.076033616491e-1 4.606475230818e-1 7.698224076381e-1 4.540164654374e-1 5.012614175755e-1 1.773159002264e-1 4.914652442772e-1 4.856206660279e-2 3.253789237706e-2 3.767698119222e-3 2.985162626537e-2 4.695386442429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019183484755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978483763973e-1 5.068856975786e-1 4.639006985190e-1 7.567483865717e-1 4.590099320811e-1 4.786393399215e-1 1.834102050466e-1 5.104058168432e-1 4.526194515537e-2 2.712510302867e-2 4.823286999856e-3 3.592903797089e-2 4.919565864150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991268134588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891866784767e-1 5.855621394383e-1 3.873150771341e-1 5.928193392345e-1 3.957204312680e-1 5.419905331061e-1 3.005236672596e-1 5.092041029632e-1 5.101680892929e-2 6.241284892855e-2 5.891854101759e-2 5.951722046991e-2 5.708074636181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036854428991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098911151692e-1 5.013193905817e-1 4.622736962693e-1 7.678751596177e-1 4.815746386372e-1 5.014277479392e-1 1.872245681088e-1 4.645484102486e-1 4.877894522273e-2 3.031024606413e-2 9.474366208229e-3 2.594841306174e-2 4.620773186257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014970474791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952929362574e-1 5.094464343109e-1 4.562718021420e-1 7.616443339224e-1 4.653152270634e-1 5.029172318121e-1 1.801482613683e-1 4.830896114207e-1 4.736832705852e-2 3.277381427581e-2 5.159452425595e-3 2.860921400020e-2 4.693382873399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992063660823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939509334709e-1 5.849244506320e-1 3.877991996432e-1 5.967585617154e-1 3.947437107613e-1 5.022412121841e-1 2.916611652950e-1 5.546595126770e-1 5.775170785425e-2 5.838582577422e-2 5.802685986849e-2 6.137599375140e-2 4.978452719601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975518965959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905051603880e-1 5.876398038570e-1 3.998011046460e-1 5.672829886196e-1 3.862402938745e-1 5.066766988692e-1 2.920507148869e-1 5.652926712903e-1 5.186286299598e-2 4.796996715119e-2 6.747593848454e-2 6.392064113446e-2 4.880011976148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011700736007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884477242308e-1 5.121213177782e-1 4.568922900647e-1 7.533284525753e-1 4.578689083440e-1 5.030675542598e-1 1.911343476446e-1 4.867479939289e-1 4.814543787334e-2 3.120828343761e-2 6.824808383345e-3 2.939485407080e-2 4.651876341570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997175506447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780177561320e-1 5.187497598447e-1 4.483499421127e-1 7.612612554158e-1 4.437717210159e-1 5.055330922149e-1 1.737205580648e-1 5.039847181348e-1 4.805238048860e-2 3.232291374203e-2 1.840561420518e-3 3.470411496714e-2 4.686673289272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999438344581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814052804464e-1 5.168887063817e-1 4.435149576969e-1 7.567104863285e-1 4.513525773149e-1 5.006833231725e-1 1.775464894748e-1 5.058290234457e-1 4.566832415411e-2 3.342329121452e-2 2.705279923758e-3 3.483803504342e-2 4.887256998345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994880870551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769181559881e-1 5.197049999149e-1 4.358595591348e-1 7.498894788677e-1 4.507607451093e-1 5.072925472385e-1 1.797956245594e-1 5.072582427693e-1 4.569679467688e-2 3.374280394414e-2 2.630885643949e-3 3.558613791944e-2 4.974489478424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014752062994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936439403287e-1 5.094596144564e-1 4.445285147003e-1 7.601568023687e-1 4.759418639614e-1 5.099106806706e-1 1.838388325499e-1 4.766037330302e-1 4.737119096587e-2 3.249337989185e-2 6.408397702409e-3 2.742893404330e-2 4.696617832434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013172316933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972529683124e-1 5.082970232245e-1 4.487401108093e-1 7.474993776804e-1 4.683747398063e-1 5.041166489559e-1 1.878473661802e-1 4.882006659505e-1 4.728989215882e-2 3.417691160168e-2 5.996718939868e-3 2.782691770692e-2 4.755297560686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023889254216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975997831225e-1 5.064919700015e-1 4.682715260331e-1 7.722908446511e-1 4.543658849177e-1 4.756696617442e-1 1.776830181565e-1 5.095624510790e-1 4.629928031694e-2 2.633265835421e-2 4.615716801105e-3 3.551676848733e-2 4.918969055117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986561724212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911063212349e-1 5.882209504139e-1 3.872118209330e-1 5.741133528717e-1 4.113569352246e-1 5.450373846627e-1 2.936926519398e-1 5.132073525500e-1 4.865599770387e-2 6.219990251365e-2 6.393497334744e-2 5.433016636250e-2 5.349391445380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974845053916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871441217795e-1 5.908356488051e-1 3.928568666874e-1 5.830810365006e-1 3.782867621581e-1 5.476084980097e-1 2.841686938350e-1 5.306192753766e-1 5.100623361695e-2 5.690216996236e-2 5.929580095444e-2 6.059712067637e-2 5.244282555424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978438553411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935128062899e-1 5.835135854555e-1 3.874899298158e-1 5.851024384199e-1 3.972884612394e-1 5.460529978126e-1 2.920263013285e-1 5.152798499877e-1 4.967114856058e-2 5.894968273781e-2 6.381831978546e-2 5.326982510914e-2 5.246320686839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989668224882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917830203509e-1 5.836699368436e-1 3.985388422158e-1 5.814739656830e-1 3.943361347222e-1 5.360962516707e-1 3.027329963558e-1 5.145011974289e-1 5.117213994425e-2 6.271504863142e-2 6.174902792762e-2 5.704097359053e-2 5.385868951754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035202534763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.119560343964e-1 5.008245189909e-1 4.685955583107e-1 7.735130481740e-1 4.672818428502e-1 4.752072768226e-1 1.765628280713e-1 5.004715646630e-1 4.692727776171e-2 2.666012906392e-2 7.654060164004e-3 3.093289979446e-2 4.861549569971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999090503076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735313342707e-1 5.193406773200e-1 4.445045966601e-1 7.515330516673e-1 4.462035672004e-1 5.001895301900e-1 1.848826834662e-1 5.092720465772e-1 4.671660970792e-2 3.464747939633e-2 2.219413161281e-3 3.768991040021e-2 4.835960305817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995448416482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772621473809e-1 5.184345929636e-1 4.501845908514e-1 7.522585229394e-1 4.349806554654e-1 5.017349628549e-1 1.806109369949e-1 5.131479866569e-1 4.740669741798e-2 3.362766262865e-2 2.804035090033e-3 3.571688716987e-2 4.727873806836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012866515999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900164102962e-1 5.119467367587e-1 4.427266465272e-1 7.519830866005e-1 4.697864695319e-1 5.152618493207e-1 1.872507282275e-1 4.795405971650e-1 4.965258023530e-2 3.505483997604e-2 5.715653899261e-3 2.806895021295e-2 4.586196724816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010251061199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909947194090e-1 5.113975271783e-1 4.442951219401e-1 7.565596710958e-1 4.637671182752e-1 5.150567677910e-1 1.838387824191e-1 4.813546831137e-1 4.984671616061e-2 3.395267737819e-2 5.382433333821e-3 2.821653092720e-2 4.558831217669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972652086778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899286478514e-1 5.883597775288e-1 3.867570199619e-1 5.736827299725e-1 3.872679717378e-1 5.506721406283e-1 2.905807352634e-1 5.280643189526e-1 5.010132059468e-2 5.858749962984e-2 6.577882549967e-2 5.181913498015e-2 5.105196417726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997368406349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797624334662e-1 5.167313928887e-1 4.553760427152e-1 7.529023686076e-1 4.451664721411e-1 5.012644045936e-1 1.837896649848e-1 4.967138943144e-1 4.871569580213e-2 3.600016953978e-2 3.409588279732e-3 3.233343425694e-2 4.520284475873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997498721611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787987062306e-1 5.174193553366e-1 4.436737078326e-1 7.621877545657e-1 4.480722844453e-1 5.015991882077e-1 1.763327028340e-1 5.053880152514e-1 4.683652612530e-2 3.300752160340e-2 2.602442919987e-3 3.414768948754e-2 4.743282677112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999457496552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771202414753e-1 5.189477039710e-1 4.418446898299e-1 7.570339562181e-1 4.516408298895e-1 5.062744347805e-1 1.770878874701e-1 5.038768575819e-1 4.671416238425e-2 3.495509693298e-2 2.166554490793e-3 3.376721900868e-2 4.802786251866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996394042965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796554747411e-1 5.176979609282e-1 4.513609326448e-1 7.596446409233e-1 4.383757916393e-1 5.022530521179e-1 1.749094129087e-1 5.078055079300e-1 4.780201164582e-2 3.524765117091e-2 2.097056377551e-3 3.294649627449e-2 4.659805366270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001550569343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823775856927e-1 5.153584570514e-1 4.485209132745e-1 7.680043135688e-1 4.473062544273e-1 4.975440090082e-1 1.718797959242e-1 5.054387172317e-1 4.631735320245e-2 3.544260010394e-2 2.070266287497e-3 3.347932945513e-2 4.781097411533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997764560674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842862172671e-1 5.150833964701e-1 4.479857508755e-1 7.659784016257e-1 4.498383824254e-1 5.081059855212e-1 1.670276537031e-1 4.954636692699e-1 4.853337323791e-2 3.581023416119e-2 1.943959861382e-3 3.239621929889e-2 4.531131695635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000119591550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834592618908e-1 5.152504584399e-1 4.448234689670e-1 7.681039840281e-1 4.504606167236e-1 5.094626443284e-1 1.685607048275e-1 4.960352138081e-1 4.874033174588e-2 3.591744349529e-2 1.677054477559e-3 3.209968733085e-2 4.552872148731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993185830537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759220448127e-1 5.185729064722e-1 4.504464887577e-1 7.490001784721e-1 4.435869784454e-1 5.053973062487e-1 1.863164784840e-1 4.983157284558e-1 4.902464769318e-2 3.573857589933e-2 2.972326594349e-3 3.201621775440e-2 4.587595244723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013182707810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911573078650e-1 5.107737322576e-1 4.756172353045e-1 7.500961901024e-1 4.409809469342e-1 4.685692149121e-1 1.914495776294e-1 5.226106996094e-1 4.582514848548e-2 2.521503673049e-2 6.656331674121e-3 3.563712595401e-2 4.859416035103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999224703099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775581027559e-1 5.183065515101e-1 4.450817824376e-1 7.616139048404e-1 4.456953661728e-1 5.029824720517e-1 1.752851927545e-1 5.065892267693e-1 4.728875185732e-2 3.326561714369e-2 1.959285152877e-3 3.603630082384e-2 4.756214882908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993293580020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795932971173e-1 5.188510980539e-1 4.492001410966e-1 7.460251351221e-1 4.459489014118e-1 4.989888083286e-1 1.826652980900e-1 5.079935403883e-1 4.700285416642e-2 3.247341212335e-2 3.897228219748e-3 3.332488465674e-2 4.732898124542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016922897566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983471166152e-1 5.051649120124e-1 4.908651163825e-1 7.457188592912e-1 4.484344892556e-1 4.551730122259e-1 1.975622802416e-1 5.141966787919e-1 4.540320172015e-2 2.525602054050e-2 8.610061861772e-3 3.472651997262e-2 4.746462865438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995117423643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747408506474e-1 5.198551335674e-1 4.460785324393e-1 7.458877977595e-1 4.395291545606e-1 5.091278580960e-1 1.871624790563e-1 5.052944781049e-1 4.884060822070e-2 3.651101323656e-2 3.076434274117e-3 3.295939748648e-2 4.605368619380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991783414980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758191471155e-1 5.212653732921e-1 4.421782175079e-1 7.500753377583e-1 4.441812892487e-1 5.044898955670e-1 1.785113263928e-1 5.108913321646e-1 4.759420527879e-2 3.248680806274e-2 2.591335718799e-3 3.382391386347e-2 4.787523300929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998484272386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758771388150e-1 5.197061879820e-1 4.510971090635e-1 7.501311791510e-1 4.404299458793e-1 4.997747851954e-1 1.799591194088e-1 5.128625351823e-1 4.706296475751e-2 3.215043911118e-2 2.828897396901e-3 3.882195431362e-2 4.778201612993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025575628679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052480964058e-1 5.005529535961e-1 4.781043369964e-1 7.774006308368e-1 4.515781066423e-1 4.654347843461e-1 1.766788023976e-1 5.086271811128e-1 4.582724519976e-2 2.658234139116e-2 6.297802029388e-3 3.531541941259e-2 4.792792831260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997962197245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771059335298e-1 5.190317636056e-1 4.438010653488e-1 7.573646402532e-1 4.437636908018e-1 5.062980855792e-1 1.787018218160e-1 5.078623624745e-1 4.720464381392e-2 3.441766026290e-2 2.015256142862e-3 3.274487932393e-2 4.765039429262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995037583084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802774208780e-1 5.173926688846e-1 4.447055826373e-1 7.600821283903e-1 4.444559046565e-1 5.054917692775e-1 1.753478853230e-1 5.046540174828e-1 4.785509937050e-2 3.347459385241e-2 2.415218819920e-3 3.220239454369e-2 4.668289896741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002887701288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823928248914e-1 5.157148905383e-1 4.529320040840e-1 7.520998852511e-1 4.439897750918e-1 5.021452814785e-1 1.784092891068e-1 5.065355435062e-1 4.810505361337e-2 3.321200583154e-2 3.081408813474e-3 3.756420366020e-2 4.670553542107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022335552109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021202097833e-1 5.038972851836e-1 4.802375759792e-1 7.586340957011e-1 4.527227481035e-1 4.649412019233e-1 1.873515231355e-1 5.112542841909e-1 4.539849869940e-2 2.556743635521e-2 7.198397008883e-3 3.502816882178e-2 4.798412722365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996975848588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791779249177e-1 5.176157176206e-1 4.483628319393e-1 7.542643724052e-1 4.448331694849e-1 5.061177967118e-1 1.789999677619e-1 5.024970094493e-1 4.838885427075e-2 3.512346104393e-2 2.861718389847e-3 3.242745647865e-2 4.630556811425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993468235562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799100590259e-1 5.183068977468e-1 4.441525268972e-1 7.591851823452e-1 4.457773004947e-1 5.040022581591e-1 1.722932978714e-1 5.075402101466e-1 4.697027509594e-2 3.294140559887e-2 1.970264235526e-3 3.265219110261e-2 4.776636684190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993514700441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768747672659e-1 5.195286866112e-1 4.477891680651e-1 7.511976844114e-1 4.437671337043e-1 5.005107918058e-1 1.809129938892e-1 5.082691580789e-1 4.743525811872e-2 3.273932341828e-2 3.461617428669e-3 3.399443149875e-2 4.703368614494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995410726103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772192382624e-1 5.179341062483e-1 4.563832979613e-1 7.486654565606e-1 4.454754865823e-1 4.968815772348e-1 1.875365316962e-1 4.984867371923e-1 4.840149873165e-2 3.554439339298e-2 4.536697276675e-3 3.296403204922e-2 4.538167291412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011304355861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903297493924e-1 5.108612343576e-1 4.712132610170e-1 7.606002723159e-1 4.432664969453e-1 4.696574421349e-1 1.848905617340e-1 5.192009237491e-1 4.585620232319e-2 2.595759831804e-2 6.154801890532e-3 3.477908093288e-2 4.853673075007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996611661168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775030923155e-1 5.188396983621e-1 4.438932252257e-1 7.525244458571e-1 4.488343900673e-1 5.083188367023e-1 1.784360885376e-1 5.026714297427e-1 4.797564265234e-2 3.442070841390e-2 2.666290438322e-3 3.406458961187e-2 4.646322324071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997518649027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799263317730e-1 5.177017567415e-1 4.453330531604e-1 7.663702893767e-1 4.489683052121e-1 5.065206957773e-1 1.706100499139e-1 4.996549409616e-1 4.837579287759e-2 3.388473447010e-2 1.880779163151e-3 3.191892307200e-2 4.637299652807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001104338940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763955882680e-1 5.192520232399e-1 4.519797767403e-1 7.576071858155e-1 4.453694075835e-1 4.945904895525e-1 1.814355616078e-1 5.070487657338e-1 4.616261575778e-2 3.558803570456e-2 3.081763063916e-3 3.442749746983e-2 4.816562840295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002157131202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828731471146e-1 5.154824994730e-1 4.465609669444e-1 7.606826435817e-1 4.517117102059e-1 4.981418380256e-1 1.754349840715e-1 5.044915999730e-1 4.645042727267e-2 3.367690759339e-2 2.617835642868e-3 3.615184102743e-2 4.788073027589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994161657301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758748260162e-1 5.197959300533e-1 4.429028056629e-1 7.503401761075e-1 4.386994366125e-1 5.096701382002e-1 1.807473311536e-1 5.082015981158e-1 4.848499511549e-2 3.435187961543e-2 2.372534023270e-3 3.600094964522e-2 4.671905697972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016201182673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940882673122e-1 5.095775838430e-1 4.397266363731e-1 7.565521164638e-1 4.761911163976e-1 5.124188875472e-1 1.874612396986e-1 4.781701252441e-1 4.791710644736e-2 3.420894314452e-2 5.993327837324e-3 2.680780751617e-2 4.708802484785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983147654056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881144439489e-1 5.878672536608e-1 3.828540210776e-1 5.775022234536e-1 3.981122704544e-1 5.507236125534e-1 2.973157094873e-1 5.182372324563e-1 5.028036839594e-2 6.172799638731e-2 6.372634866819e-2 5.339515222889e-2 5.329102128355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017029748196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890200070913e-1 5.119107443544e-1 4.730951456914e-1 7.590906647175e-1 4.449706597856e-1 4.724386210882e-1 1.854150733412e-1 5.162223708565e-1 4.597185577652e-2 2.545356787337e-2 5.973169647283e-3 3.883408850347e-2 4.863377946963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015272924355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899831160751e-1 5.128380156498e-1 4.741405080074e-1 7.603073684065e-1 4.345287188461e-1 4.734568839882e-1 1.780060916663e-1 5.264440614747e-1 4.652432758141e-2 2.595814293970e-2 4.681083730656e-3 3.919972818189e-2 4.920487780748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980027328945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883602153145e-1 5.875181156911e-1 3.869072181727e-1 5.835789115984e-1 3.835853946906e-1 5.488895721787e-1 2.944275907014e-1 5.248716201842e-1 5.141096393323e-2 5.935457243973e-2 6.198688150834e-2 5.556057960983e-2 5.357569292279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014723507891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948047562206e-1 5.080628779475e-1 4.396853125855e-1 7.583054763658e-1 4.692953358690e-1 5.123314163299e-1 1.875158927659e-1 4.836542045869e-1 4.738518529947e-2 3.359409629514e-2 5.652645871627e-3 2.726213775242e-2 4.717417000134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011252335469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906494986199e-1 5.096802049814e-1 4.568783379785e-1 7.601877695038e-1 4.443759249634e-1 5.050809630149e-1 1.851026806939e-1 4.967574448598e-1 4.904933275307e-2 3.189293633668e-2 5.910123528000e-3 2.943666192716e-2 4.625045630842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996103388947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753002886670e-1 5.204450507753e-1 4.367342371436e-1 7.533250295996e-1 4.522233206120e-1 5.082171534866e-1 1.768729766294e-1 5.076185595073e-1 4.630379543232e-2 3.393291975817e-2 2.267797319220e-3 3.395271832791e-2 4.890954168841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995108735310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759792396532e-1 5.192473435896e-1 4.362363041522e-1 7.570162334083e-1 4.538131341807e-1 5.083677663019e-1 1.763430086503e-1 5.039971897170e-1 4.604413036318e-2 3.399350061138e-2 2.575968499100e-3 3.296151680912e-2 4.853339937409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016759072990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980840231061e-1 5.085661432342e-1 4.643335359489e-1 7.558215566315e-1 4.495631089948e-1 5.087153153769e-1 1.804166505281e-1 4.879356420039e-1 5.010475450527e-2 3.446324695895e-2 4.700980883583e-3 2.828739410323e-2 4.576672071472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034714544991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.092482776240e-1 5.055032181639e-1 4.658723407849e-1 7.588312578860e-1 4.923152033021e-1 5.022715268794e-1 1.814555097912e-1 4.576572478788e-1 4.928659942360e-2 3.016424189628e-2 1.129269518825e-2 2.484575370731e-2 4.597067246573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975784470654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888015164614e-1 5.903493248501e-1 3.893841180118e-1 5.701268272757e-1 3.957130437626e-1 5.203954140699e-1 2.843769961377e-1 5.583398935983e-1 5.291816039538e-2 5.064548702362e-2 6.356005543554e-2 6.215814971843e-2 4.901548391315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995491814037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955878525291e-1 5.857386903164e-1 3.938231465881e-1 5.856359998351e-1 3.991085216321e-1 5.095225812349e-1 2.940946415843e-1 5.470783726939e-1 5.702755725507e-2 5.884226517540e-2 5.873045435308e-2 6.186051733299e-2 4.844121350625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024480609120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997179198887e-1 5.076293555929e-1 4.639373969715e-1 7.528598322062e-1 4.584594705222e-1 5.036518712434e-1 1.841380829784e-1 4.888330509514e-1 4.959477254027e-2 3.374016195131e-2 4.969264826017e-3 2.987224371009e-2 4.707718573750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987325696870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967673078853e-1 5.828356787391e-1 3.967033759478e-1 5.965003126661e-1 3.799345502069e-1 5.388531196124e-1 2.929989322949e-1 5.243776153158e-1 5.197072315654e-2 5.694077970085e-2 5.617299366715e-2 5.861931579990e-2 5.465099187694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976141036073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844902335223e-1 5.914085924892e-1 3.853123773847e-1 5.498969158672e-1 4.107322845081e-1 5.469858476099e-1 3.056751697766e-1 5.163694777292e-1 4.717151462507e-2 6.319217782035e-2 6.920876181486e-2 5.251408148187e-2 5.318360144336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021672562219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005691944026e-1 5.047169502195e-1 4.703547668457e-1 7.603000614309e-1 4.527613045963e-1 4.739358470392e-1 1.856301789310e-1 5.103276168306e-1 4.602736393216e-2 2.609470069756e-2 6.325681576580e-3 3.571030906404e-2 4.891858665271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993557528312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777471868247e-1 5.180509339594e-1 4.558609129195e-1 7.520124890558e-1 4.419307873527e-1 4.946232723846e-1 1.821306659709e-1 5.061404827228e-1 4.765871907919e-2 3.081096486351e-2 3.816900007620e-3 3.627593945536e-2 4.649827371613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977697608327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868145626501e-1 5.909567039476e-1 3.817099872098e-1 5.656958543570e-1 4.144209550484e-1 5.493842883664e-1 2.900548561033e-1 5.195055518483e-1 4.722989206478e-2 6.140369622617e-2 6.577895584790e-2 5.070010587096e-2 5.404219878625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995680868594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003338579340e-1 5.810976174538e-1 4.007760772572e-1 5.916102273344e-1 3.920899872824e-1 5.339010223548e-1 2.958129086820e-1 5.183584147293e-1 5.130115563832e-2 5.785153519474e-2 5.962997797835e-2 5.872173625434e-2 5.419635050014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019097963503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003735000750e-1 5.045952205199e-1 4.957549441993e-1 7.500258702323e-1 4.496644903067e-1 4.488854723958e-1 1.944135620492e-1 5.145920577979e-1 4.505322412002e-2 2.415246271350e-2 8.382038326854e-3 3.573667975949e-2 4.746844100733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995508031927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834304658540e-1 5.167332140537e-1 4.493671799307e-1 7.526898360269e-1 4.489302411835e-1 4.970107683630e-1 1.789902993650e-1 5.049909108841e-1 4.691421954829e-2 3.199454754095e-2 3.500800363611e-3 3.373616142258e-2 4.721938739072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974214866286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830542637328e-1 5.927911199648e-1 3.925458753598e-1 5.651433385834e-1 3.930214058699e-1 5.452901602210e-1 2.955109188533e-1 5.276711336018e-1 4.833060238942e-2 5.899851436792e-2 6.594171078461e-2 5.317029643079e-2 5.274552612645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029015193596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016432230294e-1 5.088843589652e-1 4.415087010439e-1 7.647225143174e-1 5.074884334578e-1 5.141788339551e-1 1.785647041094e-1 4.518645282136e-1 4.849118804921e-2 3.139357045140e-2 1.051979724349e-2 2.364473755509e-2 4.611060320524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994094157935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779047746432e-1 5.177467566682e-1 4.545090311143e-1 7.432236801674e-1 4.395688700450e-1 5.056226765622e-1 1.893741515331e-1 4.995607430428e-1 4.962774782109e-2 3.555422003336e-2 3.530771440894e-3 3.262851873824e-2 4.524221612478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989966907964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772168809361e-1 5.193106770391e-1 4.468480345172e-1 7.512559830610e-1 4.433870148439e-1 5.041114380435e-1 1.784462932384e-1 5.056103624264e-1 4.766951679398e-2 3.318392901809e-2 3.155244786045e-3 3.320589701883e-2 4.656563624108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035280915536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156435005054e-1 4.984540257315e-1 4.651611885055e-1 7.568367608272e-1 4.818224445934e-1 4.974061742616e-1 1.933554856990e-1 4.664356450907e-1 4.852303026300e-2 2.815487393826e-2 1.135445207177e-2 2.690426702441e-2 4.522906702438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984166914725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.813989816905e-1 5.895306035141e-1 3.928235112342e-1 5.784157907121e-1 3.912009739499e-1 5.391944332730e-1 3.049658490608e-1 5.176461996797e-1 5.061283315437e-2 6.187010343269e-2 6.097358854217e-2 5.962571538510e-2 5.590833109601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020976441172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027428132621e-1 5.045245089548e-1 4.757448293662e-1 7.535123084916e-1 4.547134284685e-1 4.681015807784e-1 1.895305732654e-1 5.096639459360e-1 4.570156258974e-2 2.584914681940e-2 6.723396647567e-3 3.564418386524e-2 4.852416272725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018391543330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974113656357e-1 5.061396569153e-1 4.682694312662e-1 7.536086806526e-1 4.495074437404e-1 4.909173855189e-1 1.948735549502e-1 4.952605729123e-1 4.797345204419e-2 3.036873971267e-2 6.963084176737e-3 3.121040421880e-2 4.588777158627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011585925801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914089023283e-1 5.095727101657e-1 4.578388324668e-1 7.544481347849e-1 4.465816629568e-1 4.972406013781e-1 1.938451619301e-1 4.970463656920e-1 4.806672899214e-2 3.107543047604e-2 6.919550507767e-3 3.116939151208e-2 4.637245261066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991059467546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935966016304e-1 5.824639882315e-1 3.901886951721e-1 5.908115072260e-1 3.976088808673e-1 4.857890635999e-1 2.968837950004e-1 5.657737811591e-1 5.466215289378e-2 5.260985185668e-2 6.347052148531e-2 6.522838889420e-2 5.197223952891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993164076887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033018137184e-1 5.788662886553e-1 4.005044651046e-1 5.899688413952e-1 4.032795281920e-1 4.779422502372e-1 2.979183721255e-1 5.568413765138e-1 5.434748937756e-2 5.114754925182e-2 6.419907752530e-2 6.442794698405e-2 5.041907780610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008837199720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902397842554e-1 5.111111662012e-1 4.565230550960e-1 7.532253284659e-1 4.446103552307e-1 5.001356182629e-1 1.927697928380e-1 4.956948904624e-1 4.878444526371e-2 3.253670025524e-2 6.223759487791e-3 3.084476152997e-2 4.613754237055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016683237307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903429769850e-1 5.112981902249e-1 4.648819579132e-1 7.615364103747e-1 4.432327220122e-1 4.809612799552e-1 1.819695197013e-1 5.201511090737e-1 4.645668750482e-2 2.628985862640e-2 4.696246688371e-3 3.589900149489e-2 4.896727675189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998558020169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764841966541e-1 5.199641492905e-1 4.331601595392e-1 7.566462456306e-1 4.477279519500e-1 5.109336759037e-1 1.784623308724e-1 5.075473866748e-1 4.714244866927e-2 3.414213522607e-2 2.372890672561e-3 3.539143545828e-2 4.858301362754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994731016751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755962634793e-1 5.205483382961e-1 4.446373309251e-1 7.504481904131e-1 4.429367755479e-1 5.015650096246e-1 1.815586796898e-1 5.099735815856e-1 4.672175015733e-2 3.382809766436e-2 3.308663468814e-3 3.504038475171e-2 4.856795114689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016015558310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944190768546e-1 5.091078344803e-1 4.659609115500e-1 7.619786768071e-1 4.440017003060e-1 4.799456133825e-1 1.803812937274e-1 5.184196561985e-1 4.617457367294e-2 2.639644198950e-2 4.728215038188e-3 3.564794519993e-2 4.885361910326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994864452965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740694340916e-1 5.213376240336e-1 4.456548345739e-1 7.526185861293e-1 4.417407942346e-1 5.095349542839e-1 1.775577613117e-1 5.071667182725e-1 4.839397582974e-2 3.423311744301e-2 2.236991038564e-3 3.342744995962e-2 4.689221176244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992928183119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754653714119e-1 5.201102192257e-1 4.463795632630e-1 7.522623306158e-1 4.355590644026e-1 5.036149255407e-1 1.784071700544e-1 5.160022823344e-1 4.765844574122e-2 3.316750952422e-2 2.390866032365e-3 3.433323506376e-2 4.757719990846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996842226571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773742626149e-1 5.182722287686e-1 4.461530658584e-1 7.616643672605e-1 4.417870151846e-1 5.038880854538e-1 1.742751839391e-1 5.088351889161e-1 4.710265249454e-2 3.310660554344e-2 1.832289414846e-3 3.501213820970e-2 4.753914291262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998158091006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793194701046e-1 5.178839512562e-1 4.443482814450e-1 7.617209886699e-1 4.435732723311e-1 5.069663467243e-1 1.724615733683e-1 5.083319775125e-1 4.700452622587e-2 3.288733302696e-2 1.685985725839e-3 3.429454995145e-2 4.767983466419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020629830703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959854182142e-1 5.080305786854e-1 4.661667651278e-1 7.628276991346e-1 4.497229599170e-1 5.032179022176e-1 1.796171535985e-1 4.901800640518e-1 5.014562329411e-2 3.494878256791e-2 4.978853379569e-3 2.885649130991e-2 4.595153920445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993062663992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743746347888e-1 5.199538735873e-1 4.369399568263e-1 7.526127414616e-1 4.509867764448e-1 5.110215107213e-1 1.815543583343e-1 5.004493235178e-1 4.721137990214e-2 3.542838061173e-2 2.925925276514e-3 3.208210220948e-2 4.752170030952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017041515131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973247156210e-1 5.067823390616e-1 4.540768552531e-1 7.478513985944e-1 4.790963668809e-1 5.067408531897e-1 1.932061471169e-1 4.704843413306e-1 4.746997718527e-2 3.222951101027e-2 7.525598734781e-3 2.823618373477e-2 4.601722741750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996913006588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024126364581e-1 5.795677019669e-1 3.968465940947e-1 6.019715642880e-1 3.927535923447e-1 5.082592914358e-1 2.919647054769e-1 5.422820123077e-1 5.834082200149e-2 6.140678837859e-2 5.602521764169e-2 5.581967461919e-2 4.926240557426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019254418784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909424115223e-1 5.131785798697e-1 4.701333640094e-1 7.531037015320e-1 4.684579172811e-1 4.947885307634e-1 1.872276408301e-1 4.788624942212e-1 4.818251019602e-2 3.351555842597e-2 7.363975335907e-3 2.694756454068e-2 4.655017025663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976213138875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890535456438e-1 5.901821431648e-1 4.164415394147e-1 5.533161937970e-1 3.887228794759e-1 5.068110399697e-1 2.964653398854e-1 5.565686446882e-1 5.169192496977e-2 4.764718292603e-2 6.869375201776e-2 6.423199389995e-2 4.638695902179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992016897329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986131873682e-1 5.816477914155e-1 3.918137940618e-1 6.010348595190e-1 3.931045674838e-1 5.144562126110e-1 2.905046510554e-1 5.412062232618e-1 5.885664627132e-2 6.271286807477e-2 5.429365402526e-2 5.452853270776e-2 4.924390947303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017091375904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978309938471e-1 5.059960175418e-1 4.551266450994e-1 7.510076660260e-1 4.829534812159e-1 5.062396336561e-1 1.918208790021e-1 4.651021775399e-1 4.750387613520e-2 3.309823359232e-2 7.684203666207e-3 2.727969280014e-2 4.544787578188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994190700375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822551075602e-1 5.169662855515e-1 4.508230515668e-1 7.599328956771e-1 4.426870478277e-1 5.003633667913e-1 1.725667500256e-1 5.076592733395e-1 4.725491028162e-2 3.162057362355e-2 2.280414100264e-3 3.247516937984e-2 4.730585465028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991414364346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773212175548e-1 5.190922270158e-1 4.383581930176e-1 7.505868690576e-1 4.494231699976e-1 5.069376713213e-1 1.816853637951e-1 5.041327549082e-1 4.606906166852e-2 3.288872497745e-2 2.969165161143e-3 3.327543946822e-2 4.867450640284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995312750889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794317295289e-1 5.189343594968e-1 4.411317548355e-1 7.496376499669e-1 4.544306826754e-1 5.046826321965e-1 1.803074044676e-1 5.025696623876e-1 4.573078658359e-2 3.315463253982e-2 3.558306446124e-3 3.312834457040e-2 4.861480519371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994521148875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772376878884e-1 5.188328163945e-1 4.488695477654e-1 7.548390611290e-1 4.378741315128e-1 5.075833991645e-1 1.774027487779e-1 5.070728433999e-1 4.826456194051e-2 3.345706127246e-2 2.668700920794e-3 3.361765182240e-2 4.680093688681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994685933812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821531602830e-1 5.167546848980e-1 4.479393178062e-1 7.611544102839e-1 4.473586205761e-1 4.994475386470e-1 1.722481891824e-1 5.060927932813e-1 4.657379944944e-2 3.248990336383e-2 2.136924221599e-3 3.252779281368e-2 4.780879900561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995617726948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815411387184e-1 5.171961926037e-1 4.450753008285e-1 7.597109493367e-1 4.481083417961e-1 5.066432173974e-1 1.728540373295e-1 5.035901082044e-1 4.731926776424e-2 3.217004702301e-2 1.858608604218e-3 3.229954145071e-2 4.725097589152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994885160624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795284059779e-1 5.174703810543e-1 4.493530579952e-1 7.542859474854e-1 4.462369895190e-1 5.020732151041e-1 1.799065003522e-1 5.025893601987e-1 4.763341820175e-2 3.231588116175e-2 3.116018533071e-3 3.372508766089e-2 4.665089737981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019091596182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997807217652e-1 5.061679705509e-1 4.791121033959e-1 7.521818842604e-1 4.487359667435e-1 4.665481885456e-1 1.884210167644e-1 5.155930425573e-1 4.554399182356e-2 2.515383971715e-2 6.494846615744e-3 3.664667735557e-2 4.871134608638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996066934865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778935585264e-1 5.190885735741e-1 4.437051126752e-1 7.546205923106e-1 4.479701202158e-1 5.066285387910e-1 1.782145847341e-1 5.031995957376e-1 4.815813186946e-2 3.360142132136e-2 2.639172973520e-3 3.364357735787e-2 4.670395477740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994947922759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808379357161e-1 5.171943237200e-1 4.508434655359e-1 7.560795320801e-1 4.419125237248e-1 5.015635809347e-1 1.775107045329e-1 5.049937695894e-1 4.791022707915e-2 3.336144341553e-2 2.907747258044e-3 3.317557896891e-2 4.665709020325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019718163389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007936454364e-1 5.061882850231e-1 4.543990841978e-1 7.555956839234e-1 4.790045116243e-1 4.989262503276e-1 1.862617014608e-1 4.769558700185e-1 4.706931439161e-2 3.263956501323e-2 6.322305875056e-3 2.868317801470e-2 4.687876808259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995194041700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937511020344e-1 5.851363404339e-1 3.908628245686e-1 5.915070832927e-1 4.046989755338e-1 5.372428657974e-1 2.932541149334e-1 5.138764286946e-1 4.985683959888e-2 6.326225046868e-2 5.725944150195e-2 5.792002636313e-2 5.656574847813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996846253658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755047177933e-1 5.201746213353e-1 4.506602986479e-1 7.586739409900e-1 4.432340572577e-1 4.979270669904e-1 1.792405261772e-1 5.051201679215e-1 4.767658278354e-2 3.414942577874e-2 2.298020387092e-3 3.502615374967e-2 4.716067384581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009743295455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871038086332e-1 5.145951763601e-1 4.765457361921e-1 7.554776453534e-1 4.445321505572e-1 4.662886353808e-1 1.843555533547e-1 5.192712478571e-1 4.574578880764e-2 2.495592152544e-2 6.502857836186e-3 3.552739809941e-2 4.884137549786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972118808857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934487092293e-1 5.884720943246e-1 3.996080812377e-1 5.680531532498e-1 3.866304925970e-1 5.453374208441e-1 2.850358696250e-1 5.286530132704e-1 4.988074598947e-2 5.547640222244e-2 6.517644157827e-2 5.596935688466e-2 5.037702780411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037581046298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151639187480e-1 4.978499371120e-1 4.740443873515e-1 7.728964523500e-1 4.710480898374e-1 4.700954643087e-1 1.808271374867e-1 4.953686984433e-1 4.644206250900e-2 2.661994922190e-2 9.254622723567e-3 2.955936209301e-2 4.841096411330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022035618185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929656349182e-1 5.103915309384e-1 4.475726093202e-1 7.674283317632e-1 4.701333702038e-1 5.018565626431e-1 1.769054827705e-1 4.886537460520e-1 4.725365522991e-2 3.679926096555e-2 5.042804415735e-3 2.890374779225e-2 4.812888117247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006003397291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827334770692e-1 5.142039462207e-1 4.448303465464e-1 7.720616368595e-1 4.536231963235e-1 5.004866845204e-1 1.731232370737e-1 4.990572174334e-1 4.647949619996e-2 3.427606479795e-2 1.818134901494e-3 3.566028361893e-2 4.764967572616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999664751504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781776956339e-1 5.173987852497e-1 4.475154762248e-1 7.517226097387e-1 4.507314740992e-1 4.983855451189e-1 1.834364237910e-1 5.039735832472e-1 4.678301473211e-2 3.487352677202e-2 2.912251637987e-3 3.610028772282e-2 4.765407753553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993723199987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757348678451e-1 5.203567752556e-1 4.452040813383e-1 7.497136194597e-1 4.422455735134e-1 5.109434537425e-1 1.806166676590e-1 5.026143744538e-1 4.918315121465e-2 3.387401163684e-2 2.472786068514e-3 3.455916307233e-2 4.620467472669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984555408153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891062639853e-1 5.868496632483e-1 3.861604484987e-1 5.897761022944e-1 3.897638756790e-1 5.477563254340e-1 2.894740722133e-1 5.229924518023e-1 5.053779241555e-2 6.092200843786e-2 6.000635126226e-2 5.678539644570e-2 5.442465643673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980874285497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916418111096e-1 5.868542751581e-1 3.885061188559e-1 5.791005251236e-1 3.938376514029e-1 5.483208208732e-1 2.905223692674e-1 5.214358311503e-1 5.029110859263e-2 5.960276068842e-2 6.352473780659e-2 5.507100050947e-2 5.216527495864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013949516452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907393913221e-1 5.120859811991e-1 4.691325061651e-1 7.621651420269e-1 4.422094981794e-1 4.734811928305e-1 1.806747483325e-1 5.219019241738e-1 4.644511398507e-2 2.576002349525e-2 5.091918467428e-3 3.526660023213e-2 4.899547604308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996711181652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767794537766e-1 5.189972652393e-1 4.461645195025e-1 7.530093323521e-1 4.443232939336e-1 5.068477638264e-1 1.793441654897e-1 5.066045328989e-1 4.798768010258e-2 3.340878395103e-2 2.398327965465e-3 3.404181165406e-2 4.680425095983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997603259475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787061427374e-1 5.184233174390e-1 4.415409872806e-1 7.588425611548e-1 4.444365885771e-1 5.081808363484e-1 1.756554357846e-1 5.081327216644e-1 4.719249144035e-2 3.314977220118e-2 1.861267341067e-3 3.348569144358e-2 4.799544606305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012864063007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910826219582e-1 5.107793105746e-1 4.403228500718e-1 7.566954634469e-1 4.705583520335e-1 5.144370674600e-1 1.836309109538e-1 4.839909372653e-1 4.796825446388e-2 3.355735137651e-2 5.138984281681e-3 2.765710165568e-2 4.704485746496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994893446605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765150512547e-1 5.198195803291e-1 4.473457564751e-1 7.531215405928e-1 4.403357290286e-1 5.099907998979e-1 1.773644224375e-1 5.055248593974e-1 4.861596195457e-2 3.386960439614e-2 2.468253006977e-3 3.340771099200e-2 4.651417684198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993540150496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801385903811e-1 5.183157479957e-1 4.396821638527e-1 7.515437139468e-1 4.500154715642e-1 5.052560349462e-1 1.787045562665e-1 5.059333340360e-1 4.575949942355e-2 3.318417677620e-2 3.099289027775e-3 3.300170750691e-2 4.890586477196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979409146054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921903087869e-1 5.856488646108e-1 4.217404493723e-1 5.606958193191e-1 3.917700519034e-1 4.973975768903e-1 2.960965355370e-1 5.555658205466e-1 5.176358229566e-2 4.746795354424e-2 6.871383232841e-2 6.339720925833e-2 4.696114166114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017167544789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940207457027e-1 5.103424885842e-1 4.619089230062e-1 7.521885976309e-1 4.658918164305e-1 5.010164143880e-1 1.870647096660e-1 4.830753410660e-1 4.753148255390e-2 3.220694019019e-2 6.997383035596e-3 2.828320268612e-2 4.663949984902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998003078430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753582688573e-1 5.198946084350e-1 4.435056324497e-1 7.587883896908e-1 4.436751761803e-1 5.075789241482e-1 1.757869419485e-1 5.089770757445e-1 4.766130186524e-2 3.471730479028e-2 1.700252308531e-3 3.272070627356e-2 4.763849573857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001626439650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799044623285e-1 5.162562288421e-1 4.478431304571e-1 7.643702869764e-1 4.427816555472e-1 5.055127842470e-1 1.761952022774e-1 5.039650450883e-1 4.819916261069e-2 3.542981118527e-2 2.071645992797e-3 3.281344440761e-2 4.628357968989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996409566353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771365807339e-1 5.186090018792e-1 4.390246052083e-1 7.545334123371e-1 4.502483670181e-1 5.115144860810e-1 1.791805659352e-1 5.001776907570e-1 4.759684364677e-2 3.591471303353e-2 2.713728871907e-3 3.263358274786e-2 4.712598810302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018245017078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965469738277e-1 5.066980563099e-1 4.648526586713e-1 7.669928112999e-1 4.497136397983e-1 5.021594049944e-1 1.796119995451e-1 4.884184989301e-1 4.940183878307e-2 3.343595117982e-2 5.670113320830e-3 2.922255093389e-2 4.552051948363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002805820919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822534071063e-1 5.163056303256e-1 4.509549098623e-1 7.615772356231e-1 4.414416057268e-1 5.080054434486e-1 1.735122129472e-1 5.025674916470e-1 4.940935000366e-2 3.657467528516e-2 1.956450403544e-3 3.286026169158e-2 4.538714684832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998466055402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761322432851e-1 5.194166707101e-1 4.451363146189e-1 7.599248260190e-1 4.485196797703e-1 5.038006778386e-1 1.738910416568e-1 5.064203098369e-1 4.715624098189e-2 3.591881600741e-2 1.790110415345e-3 3.265489981313e-2 4.770422444849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013554836339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924169460025e-1 5.102729355877e-1 4.428447171729e-1 7.503049174658e-1 4.733928800067e-1 5.119144095823e-1 1.874882379053e-1 4.825570541494e-1 4.768540199201e-2 3.381000414030e-2 6.148076796558e-3 2.756061045805e-2 4.715864507954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998806914527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798883603860e-1 5.174644398285e-1 4.406664241417e-1 7.604161359076e-1 4.458372547678e-1 5.074815469484e-1 1.750608198812e-1 5.077610017481e-1 4.681288810749e-2 3.358050412907e-2 1.882495154157e-3 3.369040469568e-2 4.826463883174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997187769167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796126217436e-1 5.174794788990e-1 4.423907788297e-1 7.614013334254e-1 4.461927736513e-1 5.060373885312e-1 1.731678143304e-1 5.076615154960e-1 4.705365612076e-2 3.343326971057e-2 1.731155638683e-3 3.327306539572e-2 4.775291739448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998478835379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796255266410e-1 5.175175264320e-1 4.435958781336e-1 7.582677568692e-1 4.420444865843e-1 5.072151303776e-1 1.769758472517e-1 5.092268185769e-1 4.782656902050e-2 3.267564698210e-2 2.064035315014e-3 3.426442026493e-2 4.717919293030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987948060422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912297050025e-1 5.857010566746e-1 4.015964419689e-1 5.883788549277e-1 3.876556224284e-1 5.371644287468e-1 2.925736843506e-1 5.217386121349e-1 5.072389254382e-2 5.911445980239e-2 5.953973196091e-2 5.890277871393e-2 5.362879116691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977772692287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885878287362e-1 5.870667313633e-1 3.833792180880e-1 5.776369255670e-1 3.999537883932e-1 5.506009099568e-1 2.909900310624e-1 5.205576026309e-1 4.868784607727e-2 6.113765946971e-2 6.397175080800e-2 5.234169355482e-2 5.286070657897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016784561098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937854421943e-1 5.087231377328e-1 4.654783214421e-1 7.645245425925e-1 4.473372296219e-1 4.783751681940e-1 1.800847161269e-1 5.174096605749e-1 4.648652085796e-2 2.644548796211e-2 4.715866051183e-3 3.438132017132e-2 4.903714757593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995031158274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762732133023e-1 5.194297707768e-1 4.495020242176e-1 7.537428601331e-1 4.405553683321e-1 5.015728706451e-1 1.778440580620e-1 5.094305826294e-1 4.772028799676e-2 3.511466202436e-2 2.212651188191e-3 3.454685223894e-2 4.708595672733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022825267431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001921467718e-1 5.060074793805e-1 4.594084722662e-1 7.652253079597e-1 4.557215643832e-1 4.829036023817e-1 1.763896726171e-1 5.128379389319e-1 4.639927779816e-2 2.714758246889e-2 3.389685774750e-3 3.701692113798e-2 5.018561555940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015775583807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973895888225e-1 5.081585516437e-1 4.417997803321e-1 7.623881045689e-1 4.686495114950e-1 5.116823374442e-1 1.778010843140e-1 4.853896201829e-1 4.856702583545e-2 3.358125358151e-2 4.011423064778e-3 2.921784518837e-2 4.713945733376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998382647833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788586542281e-1 5.176709950773e-1 4.500583873863e-1 7.613270027477e-1 4.405425585426e-1 5.050658842120e-1 1.767714311209e-1 5.041411756749e-1 4.845483940245e-2 3.403306589187e-2 2.368219086187e-3 3.291233651640e-2 4.617809794584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998185466263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801151939158e-1 5.173086339948e-1 4.411963509971e-1 7.631037160618e-1 4.494790984631e-1 5.047237192292e-1 1.719356299588e-1 5.067437530680e-1 4.674767185717e-2 3.448348012486e-2 1.791968772892e-3 3.253953348295e-2 4.801671633682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985614904260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843711219903e-1 5.882140889618e-1 4.007123928740e-1 5.831735977342e-1 3.855638837376e-1 5.366946350744e-1 2.993213943886e-1 5.219668977775e-1 5.114625092496e-2 6.038292688922e-2 6.109270299946e-2 5.918373543420e-2 5.379127547354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013362662608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952465586845e-1 5.089788103334e-1 4.492318278075e-1 7.538755171585e-1 4.670101505293e-1 5.044067716582e-1 1.836232152451e-1 4.884174086653e-1 4.745992298247e-2 3.276596454565e-2 5.186645428682e-3 2.958490063332e-2 4.757496893578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992356148885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772331728402e-1 5.195718567007e-1 4.429706219820e-1 7.534744639162e-1 4.442784238017e-1 5.076156802788e-1 1.785786070528e-1 5.054114500282e-1 4.800660190150e-2 3.310161859040e-2 2.622619070723e-3 3.263993308239e-2 4.685109963939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992620281268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770393576449e-1 5.187511249549e-1 4.506526434240e-1 7.533351656514e-1 4.374989850054e-1 5.011944336536e-1 1.802098892935e-1 5.109351624328e-1 4.778279013018e-2 3.227529486192e-2 2.781417936308e-3 3.340726512257e-2 4.675675115677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015812796821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950758684090e-1 5.087308693324e-1 4.435064759643e-1 7.509220366919e-1 4.743379282030e-1 5.107026931528e-1 1.886494319631e-1 4.819726484288e-1 4.751423243313e-2 3.353028167993e-2 6.519993778135e-3 2.728514551392e-2 4.706519127073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976527859755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867775617268e-1 5.875506074116e-1 3.842766974846e-1 5.723296111456e-1 4.035245193179e-1 5.487012983904e-1 2.962242723473e-1 5.178375474707e-1 4.884868647725e-2 6.081590033297e-2 6.483205496359e-2 5.273797481424e-2 5.207112787177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015926518101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934514130214e-1 5.096453841149e-1 4.678472274788e-1 7.592175745884e-1 4.455637421090e-1 4.782231759655e-1 1.807820217417e-1 5.190968695334e-1 4.649756392078e-2 2.627705463475e-2 5.047813491065e-3 3.551030428324e-2 4.876637321768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997167017602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786375038403e-1 5.185969891927e-1 4.437403577146e-1 7.565645087369e-1 4.418205907157e-1 5.072651413876e-1 1.782818671293e-1 5.059928967418e-1 4.824562008930e-2 3.362117549480e-2 2.404787555336e-3 3.491833689240e-2 4.707724211082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994146640302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771418125677e-1 5.192394011513e-1 4.429148064628e-1 7.577065267082e-1 4.438349138119e-1 5.099503894885e-1 1.740176302035e-1 5.074493078462e-1 4.768499865855e-2 3.245057072075e-2 1.866648302309e-3 3.264306912760e-2 4.724656525268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998204840448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809647371817e-1 5.168437829412e-1 4.451453320485e-1 7.585124759704e-1 4.441209608143e-1 5.040363477211e-1 1.773231163979e-1 5.075793544519e-1 4.693987052456e-2 3.295758724372e-2 2.456773812821e-3 3.351488186567e-2 4.780961947447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999667658912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801133138503e-1 5.169087914860e-1 4.533512127765e-1 7.568631851139e-1 4.414327419725e-1 4.977016795590e-1 1.781905917279e-1 5.093423760001e-1 4.738354647674e-2 3.301517888775e-2 2.930659080949e-3 3.514077521395e-2 4.729360676622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018342310094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957002641690e-1 5.079890642119e-1 4.762659199709e-1 7.545573818235e-1 4.467818555807e-1 4.696569922829e-1 1.858068593773e-1 5.194850497827e-1 4.574336115367e-2 2.569231809318e-2 6.075641096177e-3 3.596977204823e-2 4.861783050379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994513496029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785437111947e-1 5.189944434112e-1 4.392625414181e-1 7.501127196986e-1 4.475884944995e-1 5.060493667880e-1 1.795003843447e-1 5.089605400008e-1 4.632535518928e-2 3.307197151902e-2 2.782712119666e-3 3.425990972852e-2 4.906134611689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995048260585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779179517450e-1 5.187474445730e-1 4.450926837905e-1 7.586607264007e-1 4.422933005512e-1 5.087902190662e-1 1.730620181064e-1 5.082001482147e-1 4.798214787304e-2 3.251429482498e-2 1.849144096856e-3 3.296499388196e-2 4.697318746070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998405303467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795897125848e-1 5.169729648587e-1 4.501900640747e-1 7.583409134180e-1 4.450021531367e-1 5.033848624806e-1 1.771824716254e-1 5.038862472997e-1 4.785183471087e-2 3.247808641570e-2 2.568140470726e-3 3.444738811137e-2 4.651046427980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997378609827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808766751835e-1 5.172250185110e-1 4.424990401326e-1 7.610429087704e-1 4.443103725852e-1 5.062680331956e-1 1.738151021407e-1 5.087568156719e-1 4.734112966633e-2 3.242299517517e-2 2.255362424104e-3 3.306127859846e-2 4.750387777265e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994167732844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208579118362e0 4.043665628713e-1 1.169868398225e0 1.137229795112e0 1.874276419854e0 1.449072073634e-1 7.623470846318e-2 -6.912602263959e-2 5.158178970964e-3 1.696528959849e-2 1.256729669034e-2 9.622269930916e-3 3.518510041345e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987097042060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202895059200e0 4.070510740916e-1 1.691140075656e0 1.130635581846e0 1.351368378303e0 -1.193970657137e-2 7.555599762055e-2 9.276653861052e-2 3.924508476009e-3 1.136560285511e-2 1.274529979332e-2 1.491175918571e-2 4.676872994427e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981803234339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198733684642e0 4.099434352274e-1 1.692089117637e0 1.126194393874e0 1.347603838154e0 -1.074776731727e-2 7.593814647060e-2 9.445847326425e-2 3.837918858684e-3 1.146044691492e-2 1.276703223868e-2 1.499969399527e-2 4.524820378869e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002540576441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223565541570e0 3.960587127979e-1 1.182051247758e0 1.139869235802e0 1.876175219763e0 1.348759873000e-1 7.433764151951e-2 -7.157397995029e-2 5.146984603785e-3 1.690331337358e-2 1.213550022966e-2 9.564907791935e-3 3.430263882392e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995688623151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227037494119e0 3.941151780788e-1 1.691658010245e0 1.139750403902e0 1.351055360480e0 -1.453822721747e-2 7.369730212097e-2 8.613702429112e-2 4.002797011278e-3 1.105202181754e-2 1.240705245720e-2 1.458138342881e-2 4.732822416682e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988237119293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207449075143e0 4.043232539219e-1 1.694884978582e0 1.125888713904e0 1.348497883978e0 -1.173268448055e-2 7.629332339675e-2 9.473383210069e-2 4.155179993489e-3 1.122807194318e-2 1.289934266885e-2 1.481009020902e-2 4.806057931727e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994780542490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227529698622e0 3.947109559908e-1 1.172765871542e0 1.136757356542e0 1.869956942613e0 1.389613324144e-1 7.493075796319e-2 -6.769999437562e-2 4.915170955083e-3 1.667451049117e-2 1.249754113747e-2 9.175625658364e-3 3.604772935840e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995200280839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221904290444e0 3.988969180176e-1 1.658220431095e0 1.124411953516e0 1.398537892801e0 -5.304310773094e-3 7.603596774506e-2 7.464448450603e-2 3.741391090288e-3 1.147065387327e-2 1.231566451326e-2 1.546795849412e-2 4.856985516037e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956886730002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.169359682996e0 4.263258035396e-1 1.136808263074e0 1.109761634802e0 1.842363416288e0 1.825072890239e-1 8.619517492444e-2 -4.750175293365e-2 5.326245299186e-3 1.731075230561e-2 1.479999424653e-2 9.515149726696e-3 4.115076710262e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989501375125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213576774373e0 4.032022317207e-1 1.665666550919e0 1.118747123429e0 1.385220856790e0 -5.591452959403e-3 7.966979996761e-2 8.071486001934e-2 3.852406628673e-3 1.155901411089e-2 1.236688872233e-2 1.568639233348e-2 4.829929070896e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981074180403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204735246671e0 4.078110389018e-1 1.684507323899e0 1.114750838669e0 1.366760750442e0 -8.586502511622e-3 7.722848975081e-2 8.648416755335e-2 3.714375365407e-3 1.143260420036e-2 1.254468381294e-2 1.521855128188e-2 4.472612367128e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978820872100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194097048780e0 4.124747158604e-1 1.699396533922e0 1.115054475010e0 1.339065940969e0 -1.007955374185e-2 7.869036591585e-2 1.017341275338e-1 4.071660907277e-3 1.135419456046e-2 1.313767042533e-2 1.505775933349e-2 4.765932623906e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973355088857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194627068982e0 4.131808985593e-1 1.685919541517e0 1.110213904738e0 1.345721256152e0 -7.074792883197e-3 8.024028618278e-2 1.020069474602e-1 4.118420385361e-3 1.143934789018e-2 1.307071709242e-2 1.511392922215e-2 4.777563558787e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971455997987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187107336259e0 4.166455502664e-1 1.681993788436e0 1.108283157692e0 1.347908439959e0 -3.541421498891e-3 8.059894744006e-2 1.035732555546e-1 4.041667633392e-3 1.146064458516e-2 1.344435426337e-2 1.511079279786e-2 4.829484599490e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001680951974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235831015169e0 3.897861702123e-1 1.695326081153e0 1.138830091453e0 1.359881229403e0 -1.677578731093e-2 7.221979348108e-2 8.031035308824e-2 3.819296559921e-3 1.101328111451e-2 1.226279165895e-2 1.453727636140e-2 4.639359630368e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988428357517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216532273834e0 3.999202766926e-1 1.171826359580e0 1.127682554751e0 1.859549334047e0 1.498126504886e-1 7.659947838763e-2 -6.145495975093e-2 5.190684494279e-3 1.658513035464e-2 1.312856608571e-2 9.163728111831e-3 3.892280440460e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988722619610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215326649702e0 4.006635856700e-1 1.179181382276e0 1.125563238918e0 1.860256660868e0 1.484150617931e-1 7.559992854226e-2 -6.404134873109e-2 5.145105556065e-3 1.650519394523e-2 1.305935512183e-2 9.252641559999e-3 3.795164389552e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969367437487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183704221071e0 4.184552091255e-1 1.679824022492e0 1.117933448042e0 1.337096726703e0 -1.887363148035e-3 8.025293153257e-2 1.050358086813e-1 4.149232715827e-3 1.154539728637e-2 1.336509282006e-2 1.514244161753e-2 4.750268547198e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.272217139970e-2" y3="-2.448710840131e-2" z3="6.288062179609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190138704364e0" y3="6.857496093961e-1" z3="-1.032481152979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168257886830e0" y3="2.128428887558e0" z3="-2.657576279115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.891875931647e-2" y3="2.886151518332e0" z3="6.733232058043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512564542246e0" y3="-1.006771936009e-2" z3="1.212105187132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269377866097e0" y3="6.815207686370e-1" z3="-1.767965181639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274790308121e0" y3="2.183429518320e0" z3="-1.106415483616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509574593427e0" y3="2.867062180714e0" z3="2.118632802172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946316183905e0" y3="1.128315777535e-2" z3="1.146476936416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706184383606e0" y3="7.166086414204e-1" z3="9.127946926478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682207652819e0" y3="2.140186483111e0" z3="1.042462685744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901769277020e0" y3="2.885422961407e0" z3="-1.128833818685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372807798900e0" y3="-1.781578841390e-2" z3="2.192087455699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176131337391e0" y3="6.871328663863e-1" z3="-8.773011741505e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198727510289e0" y3="2.136014471505e0" z3="-2.403227476785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395888202841e0" y3="2.874884229579e0" z3="1.020627767935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875508237074e0" y3="-1.650320744748e-2" z3="1.213060197097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636457782805e0" y3="6.845400149736e-1" z3="-1.881772199904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644964572424e0" y3="2.183673836386e0" z3="-6.802529353099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866415501409e0" y3="2.857839725919e0" z3="3.081958543634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229781502163e1" y3="-1.210123284256e-2" z3="2.217266761775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106152943363e1" y3="6.998662926960e-1" z3="2.090320528476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106375484092e1" y3="2.141412332827e0" z3="2.862351967486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227102091119e1" y3="2.864940902432e0" z3="2.872035473630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471975297781e1" y3="1.043934196503e-2" z3="1.200434090818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351408515101e1" y3="6.887348531626e-1" z3="1.259869086512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348176050143e1" y3="2.141063090896e0" z3="-7.962749780178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475575430679e1" y3="2.894393339073e0" z3="-8.794090478454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724639855746e1" y3="-1.770906602043e-2" z3="-2.498172002895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594792775741e1" y3="7.421574061460e-1" z3="-2.920260343250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599851155965e1" y3="2.161289015286e0" z3="1.272093242233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719379750932e1" y3="2.829336224893e0" z3="1.212318743194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969590617688e1" y3="1.380360024486e-2" z3="8.248624742076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846674733754e1" y3="7.341378147362e-1" z3="1.411275932647e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842386180418e1" y3="2.107072227812e0" z3="4.343412145562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964604191583e1" y3="2.862161715093e0" z3="-1.630371213198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358031283004e-2" y3="4.249689956609e0" z3="2.646953914599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233538133938e0" y3="4.962066064150e0" z3="2.689239599653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227417010622e0" y3="6.389841684271e0" z3="3.358477136679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.336646130525e-3" y3="7.095491541580e0" z3="3.607708697116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492721444242e0" y3="4.279917794687e0" z3="3.619498522165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251730959899e0" y3="4.984692534714e0" z3="3.783802626809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240510879652e0" y3="6.381733857316e0" z3="3.979498483221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473511695859e0" y3="7.116654321991e0" z3="3.314270753674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932734019643e0" y3="4.293328552481e0" z3="2.488189026252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715318543161e0" y3="4.989045867330e0" z3="3.841164564849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727809383942e0" y3="6.409957230086e0" z3="3.132545541977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926986270071e0" y3="7.080212164819e0" z3="8.350633087882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384174080988e0" y3="4.246219017981e0" z3="2.737937826544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148652578077e0" y3="4.969609146368e0" z3="2.704917755417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163748317769e0" y3="6.390813886203e0" z3="1.755388130672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387374045476e0" y3="7.059723131661e0" z3="6.021628732922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845825916610e0" y3="4.262587547491e0" z3="4.333853096918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614136755132e0" y3="4.964200219562e0" z3="3.696309043262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610917444516e0" y3="6.367020465392e0" z3="2.311582038875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847224235800e0" y3="7.058456032313e0" z3="1.728447252582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228956878199e1" y3="4.261411431095e0" z3="3.968980745612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107072524513e1" y3="4.976292033956e0" z3="4.723773577102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105380203546e1" y3="6.393417154649e0" z3="3.632355044945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229839931570e1" y3="7.119572344979e0" z3="3.226577101616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475100723967e1" y3="4.305216425713e0" z3="2.572032172209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353414519933e1" y3="4.988165055985e0" z3="3.752708805110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353201282251e1" y3="6.398084199413e0" z3="4.167237744219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476279879594e1" y3="7.100250258490e0" z3="3.479591468743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721748042039e1" y3="4.265247890789e0" z3="1.813444689491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598116090111e1" y3="4.986947950817e0" z3="2.514419922967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596870520214e1" y3="6.387807225226e0" z3="2.608351048463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717113990530e1" y3="7.118538004832e0" z3="-9.149760508684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967193984810e1" y3="4.274037538095e0" z3="1.719214939452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072670910e1" y3="4.940966264864e0" z3="1.739716509111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846666216444e1" y3="6.369582883822e0" z3="-9.718797608826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968658423173e1" y3="7.103891100394e0" z3="1.838496386543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.717077595229e-2" y3="8.489216282479e0" z3="2.172768818595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227342908339e0" y3="9.213133994747e0" z3="2.162350937016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227467802801e0" y3="1.064729818990e1" z3="2.034129013137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.341453189152e-2" y3="1.137112174025e1" z3="1.026132203758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454772871799e0" y3="8.481637099392e0" z3="1.642282239120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214729967627e0" y3="9.180153046298e0" z3="-6.908598480459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240035099281e0" y3="1.066135062940e1" z3="-1.539460177386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499500308912e0" y3="1.136103829959e1" z3="1.464723527988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906454554314e0" y3="8.483625438759e0" z3="-3.244444655278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648034752391e0" y3="9.231698550446e0" z3="-1.960634872850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697805241700e0" y3="1.066360323831e1" z3="1.111243203849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922581674912e0" y3="1.134653204529e1" z3="2.618092982586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416397800067e0" y3="8.493173910974e0" z3="-2.199736233768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161018093042e0" y3="9.261207767019e0" z3="-3.286342832106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157322354509e0" y3="1.065974536638e1" z3="1.111465293161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368232182372e0" y3="1.132805794400e1" z3="2.700535359486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835885623550e0" y3="8.477560075817e0" z3="-1.768624719532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623979877985e0" y3="9.234948519321e0" z3="7.003230773892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615248949565e0" y3="1.060506831428e1" z3="1.918337826170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858898959634e0" y3="1.132437536727e1" z3="2.285093243232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231884497317e1" y3="8.468854088940e0" z3="3.972185247347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111054968148e1" y3="9.223484070200e0" z3="-2.681864368947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108465863806e1" y3="1.065743003026e1" z3="5.018668866335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228814322894e1" y3="1.135482636006e1" z3="1.370384092588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479076492112e1" y3="8.501903410641e0" z3="1.244975512726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355864882955e1" y3="9.151956690104e0" z3="-2.113767265097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353866297602e1" y3="1.069781747407e1" z3="-2.053590018529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477816705280e1" y3="1.138408271928e1" z3="7.211548962098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721178259457e1" y3="8.551196301045e0" z3="1.432144153057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598352913845e1" y3="9.236028810925e0" z3="1.145141417257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598721415254e1" y3="1.066507274418e1" z3="7.535285740851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722684168917e1" y3="1.133632510626e1" z3="1.427364991162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966250860562e1" y3="8.505835095774e0" z3="2.098816468639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842686435049e1" y3="9.223041164910e0" z3="2.108954582538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843210899018e1" y3="1.064747603276e1" z3="2.537636274688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967473240415e1" y3="1.135546570562e1" z3="2.640381788730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.862332694459e-4" y3="1.274921500331e1" z3="8.477728444105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201354195776e0" y3="1.348718899568e1" z3="1.850898728576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218869157812e0" y3="1.488819852337e1" z3="5.082382193760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.586388136945e-3" y3="1.560676706670e1" z3="-3.451361161889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499485135152e0" y3="1.275437826208e1" z3="2.260125230111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267814840602e0" y3="1.343112100377e1" z3="-1.653077279943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286830886381e0" y3="1.489165663899e1" z3="-3.256983712756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003686358e0" y3="1.561672773874e1" z3="6.403267756776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921887277939e0" y3="1.276059968411e1" z3="4.139893755700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696297576789e0" y3="1.346959709831e1" z3="3.373055528991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689625720126e0" y3="1.490352615554e1" z3="2.623421971152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921209662631e0" y3="1.560550264196e1" z3="2.783832893731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380455212273e0" y3="1.275073232347e1" z3="4.057816616860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156771824304e0" y3="1.346894254357e1" z3="4.280540863665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159046855937e0" y3="1.488299412842e1" z3="3.247231483868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382024333122e0" y3="1.555479486754e1" z3="1.669970988330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852328408728e0" y3="1.273420823451e1" z3="3.097053912051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605304855305e0" y3="1.345406748115e1" z3="3.336208278407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586448898854e0" y3="1.485134138718e1" z3="1.822799333422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816609909391e0" y3="1.556602504471e1" z3="-1.896690376161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229952325196e1" y3="1.274871638460e1" z3="3.367783451076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107098736477e1" y3="1.342416439591e1" z3="3.030724030210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109897046299e1" y3="1.482939453553e1" z3="-7.002406037676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233781987371e1" y3="1.557021598205e1" z3="5.822986194756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473694242469e1" y3="1.278387005038e1" z3="2.049883222885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353454587913e1" y3="1.347510561195e1" z3="3.043450883488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352798289074e1" y3="1.490835446750e1" z3="2.246989187312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477758613428e1" y3="1.563580734483e1" z3="2.432307860313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725435835456e1" y3="1.277434283703e1" z3="-7.828633445415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596657305165e1" y3="1.352468722480e1" z3="-3.962690236757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600067850833e1" y3="1.494705946217e1" z3="2.553522579499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722505459251e1" y3="1.561984273904e1" z3="2.824045098733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968304369695e1" y3="1.277849586583e1" z3="2.728672946403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848076456297e1" y3="1.349900605679e1" z3="2.098266275492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627217821e1" y3="1.489653766925e1" z3="2.448864695732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969369059827e1" y3="1.560222008693e1" z3="1.874613321382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.445750389802e-3" y3="1.708144949326e1" z3="-1.993196482170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225640700830e0" y3="1.775336650166e1" z3="1.846469390174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212777782999e0" y3="1.916073046839e1" z3="2.496465252972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.273637878154e-2" y3="1.985777470366e1" z3="1.863442056080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478816800027e0" y3="1.702051551705e1" z3="1.457629420992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269478389559e0" y3="1.775831138085e1" z3="6.056937221931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264470780808e0" y3="1.913727798765e1" z3="1.799061734711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501452146932e0" y3="1.985426152888e1" z3="2.327326293891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909381530608e0" y3="1.700335359825e1" z3="1.873002422166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708907363433e0" y3="1.772378798988e1" z3="2.481670623227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717062952254e0" y3="1.914782836261e1" z3="2.445779490579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945104342241e0" y3="1.986528364273e1" z3="1.846454330814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405494474209e0" y3="1.697561395725e1" z3="-1.922499583472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125219442668e0" y3="1.772834975531e1" z3="-1.410324287354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161863202798e0" y3="1.916562089467e1" z3="9.174269270775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380523546503e0" y3="1.984472648034e1" z3="7.944687010216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849038597458e0" y3="1.702646888594e1" z3="-2.010476152199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642292589711e0" y3="1.772870027201e1" z3="9.677540235180e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628268001814e0" y3="1.912586486893e1" z3="6.513426668017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855907245946e0" y3="1.983319339825e1" z3="1.334222825110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230001999626e1" y3="1.698671217838e1" z3="-2.706547924338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105798873953e1" y3="1.771688343096e1" z3="-2.431547916206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107762107784e1" y3="1.911984908110e1" z3="9.991081071277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230996639817e1" y3="1.984526936090e1" z3="1.316750699624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479649982407e1" y3="1.702877111592e1" z3="1.425638460939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357978605199e1" y3="1.774478132439e1" z3="-2.143188640372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354169415781e1" y3="1.917695004466e1" z3="4.212584058450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475495148105e1" y3="1.987127117833e1" z3="5.081305445291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723064222429e1" y3="1.703453003476e1" z3="3.145519267544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600526533587e1" y3="1.773831244089e1" z3="2.230530665808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600662314571e1" y3="1.915652903394e1" z3="8.983228574205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721848071577e1" y3="1.983382039915e1" z3="7.225521484602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969085272835e1" y3="1.703792904865e1" z3="2.392996341011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845963853779e1" y3="1.774388157755e1" z3="3.163092106271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844892042852e1" y3="1.915488739729e1" z3="2.402399038485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967737937721e1" y3="1.987209305603e1" z3="2.169941282485e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.129658423402e-1" y3="1.644029640581e1" z3="-1.521722401675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708394949404e0" y3="1.731222652683e1" z3="-1.422500785741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299202804695e1" y3="1.735558739210e1" z3="-1.499066887636e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402024772220e0" y3="1.404041068216e1" z3="-1.500298412561e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045673126044e1" y3="1.506700241310e1" z3="-1.389813635582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659604266352e1" y3="1.319294797581e1" z3="-1.314223946541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.239172612017e0" y3="9.886093478818e0" z3="-1.380724404591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891058154152e0" y3="8.932981656464e0" z3="-1.535773540426e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353602164559e1" y3="9.937061417295e0" z3="-1.428545411605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142788793075e0" y3="8.821926337207e0" z3="-1.515697763403e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043322107568e1" y3="8.810820266837e0" z3="-1.483950868186e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780003797639e1" y3="6.715722515192e0" z3="-1.343679354977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.850745252763e0" y3="2.571780947885e0" z3="-1.462706904413e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.499331619660e0" y3="2.594093089537e0" z3="-1.417645574397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405407772570e1" y3="2.573981408720e0" z3="-1.353158206666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298001593677e0" y3="1.465812284839e0" z3="-1.395857669395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.702971597643e0" y3="1.497634730241e0" z3="-1.381232102381e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660792752964e1" y3="3.257827267502e-1" z3="-1.515021322670e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0127,-.0245,.0629;-1.1901,.6857,-.0103;-1.1683,2.1284,-.2658;.0289,2.8862,.0673;2.5126,-.0101,.1212;1.2694,.6815,-.1768;1.2748,2.1834,-.1106;2.5096,2.8671,.2119;4.9463,.0113,.1146;3.7062,.7166,.0913;3.6822,2.1402,.1042;4.9018,2.8854,-.1129;7.3728,-.0178,.0219;6.1761,.6871,-.0088;6.1987,2.136,-.2403;7.3959,2.8749,.1021;9.8755,-.0165,.1213;8.6365,.6845,-.1882;8.645,2.1837,-.068;9.8664,2.8578,.3082;12.2978,-.0121,.2217;11.0615,.6999,.209;11.0638,2.1414,.2862;12.271,2.8649,.2872;14.7198,.0104,.012;13.5141,.6887,.126;13.4818,2.1411,-.0796;14.7558,2.8944,-.0879;17.2464,-.0177,-.2498;15.9479,.7422,-.292;15.9985,2.1613,.0127;17.1938,2.8293,.1212;19.6959,.0138,.0825;18.4667,.7341,.0014;18.4239,2.1071,.0434;19.646,2.8622,-.163;.0136,4.2497,.2647;-1.2335,4.9621,.2689;-1.2274,6.3898,.3358;-.0013,7.0955,.3608;2.4927,4.2799,.3619;1.2517,4.9847,.3784;1.2405,6.3817,.3979;2.4735,7.1167,.3314;4.9327,4.2933,.2488;3.7153,4.989,.3841;3.7278,6.41,.3133;4.927,7.0802,.0835;7.3842,4.2462,.2738;6.1487,4.9696,.2705;6.1637,6.3908,.1755;7.3874,7.0597,.0602;9.8458,4.2626,.4334;8.6141,4.9642,.3696;8.6109,6.367,.2312;9.8472,7.0585,.1728;12.2896,4.2614,.3969;11.0707,4.9763,.4724;11.0538,6.3934,.3632;12.2984,7.1196,.3227;14.751,4.3052,.2572;13.5341,4.9882,.3753;13.532,6.3981,.4167;14.7628,7.1003,.348;17.2175,4.2652,.1813;15.9812,4.9869,.2514;15.9687,6.3878,.2608;17.1711,7.1185,-.0915;19.6719,4.274,.1719;18.4307,4.941,.174;18.4667,6.3696,-.0972;19.6866,7.1039,.1838;-.0272,8.4892,.2173;-1.2273,9.2131,.2162;-1.2275,10.6473,.2034;-.0134,11.3711,.1026;2.4548,8.4816,.1642;1.2147,9.1802,-.0691;1.24,10.6614,-.1539;2.4995,11.361,.1465;4.9065,8.4836,-.3244;3.648,9.2317,-.1961;3.6978,10.6636,.1111;4.9226,11.3465,.2618;7.4164,8.4932,-.22;6.161,9.2612,-.3286;6.1573,10.6597,.1111;7.3682,11.3281,.2701;9.8359,8.4776,-.1769;8.624,9.2349,.07;8.6152,10.6051,.1918;9.8589,11.3244,.2285;12.3188,8.4689,.0397;11.1105,9.2235,-.2682;11.0847,10.6574,.0502;12.2881,11.3548,.137;14.7908,8.5019,.1245;13.5586,9.152,-.2114;13.5387,10.6978,-.2054;14.7782,11.3841,.0721;17.2118,8.5512,.1432;15.9835,9.236,.1145;15.9872,10.6651,.0754;17.2268,11.3363,.1427;19.6625,8.5058,.2099;18.4269,9.223,.2109;18.4321,10.6475,.2538;19.6747,11.3555,.264;.0009,12.7492,.0848;-1.2014,13.4872,.1851;-1.2189,14.8882,.0508;-.0086,15.6068,-.3451;2.4995,12.7544,.226;1.2678,13.4311,-.1653;1.2868,14.8917,-.3257;2.496,15.6167,.064;4.9219,12.7606,.414;3.6963,13.4696,.3373;3.6896,14.9035,.2623;4.9212,15.6055,.2784;7.3805,12.7507,.4058;6.1568,13.4689,.4281;6.159,14.883,.3247;7.382,15.5548,.167;9.8523,12.7342,.3097;8.6053,13.4541,.3336;8.5864,14.8513,.1823;9.8166,15.566,-.1897;12.2995,12.7487,.3368;11.071,13.4242,.3031;11.099,14.8294,-.07;12.3378,15.5702,.0582;14.7369,12.7839,.205;13.5345,13.4751,.3043;13.528,14.9084,.2247;14.7776,15.6358,.2432;17.2544,12.7743,-.0783;15.9666,13.5247,-.0396;16.0007,14.9471,.2554;17.2251,15.6198,.2824;19.683,12.7785,.2729;18.4808,13.499,.2098;18.4663,14.8965,.2449;19.6937,15.6022,.1875;.0054,17.0814,-.1993;-1.2256,17.7534,.1846;-1.2128,19.1607,.2496;.0227,19.8578,.1863;2.4788,17.0205,.1458;1.2695,17.7583,.0606;1.2645,19.1373,.1799;2.5015,19.8543,.2327;4.9094,17.0034,.1873;3.7089,17.7238,.2482;3.7171,19.1478,.2446;4.9451,19.8653,.1846;7.4055,16.9756,-.1922;6.1252,17.7283,-.141;6.1619,19.1656,.0917;7.3805,19.8447,.0794;9.849,17.0265,-.0201;8.6423,17.7287,.0097;8.6283,19.1259,.0651;9.8559,19.8332,.1334;12.3,16.9867,-.2707;11.058,17.7169,-.0243;11.0776,19.1198,.0999;12.31,19.8453,.1317;14.7965,17.0288,.1426;13.5798,17.7448,-.2143;13.5417,19.177,.0421;14.755,19.8713,.0508;17.2306,17.0345,.3146;16.0053,17.7383,.2231;16.0066,19.1565,.0898;17.2185,19.8338,.0723;19.6909,17.0379,.2393;18.4596,17.7439,.3163;18.4489,19.1549,.2402;19.6774,19.8721,.217;-.113,16.4403,-1.5217;6.7084,17.3122,-1.4225;12.992,17.3556,-1.4991;1.402,14.0404,-1.5003;10.4567,15.067,-1.3898;16.596,13.1929,-1.3142;1.2392,9.8861,-1.3807;6.8911,8.933,-1.5358;13.536,9.9371,-1.4285;4.1428,8.8219,-1.5157;10.4332,8.8108,-1.484;17.8,6.7157,-1.3437;-1.8507,2.5718,-1.4627;5.4993,2.5941,-1.4176;14.0541,2.574,-1.3532;1.298,1.4658,-1.3959;8.703,1.4976,-1.3812;16.6079,.3258,-1.515;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="102">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.272217139970e-2" y3="-2.448710840131e-2" z3="6.288062179609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190138704364e0" y3="6.857496093961e-1" z3="-1.032481152979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168257886830e0" y3="2.128428887558e0" z3="-2.657576279115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.891875931647e-2" y3="2.886151518332e0" z3="6.733232058043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512564542246e0" y3="-1.006771936009e-2" z3="1.212105187132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269377866097e0" y3="6.815207686370e-1" z3="-1.767965181639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274790308121e0" y3="2.183429518320e0" z3="-1.106415483616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509574593427e0" y3="2.867062180714e0" z3="2.118632802172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946316183905e0" y3="1.128315777535e-2" z3="1.146476936416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706184383606e0" y3="7.166086414204e-1" z3="9.127946926478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682207652819e0" y3="2.140186483111e0" z3="1.042462685744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901769277020e0" y3="2.885422961407e0" z3="-1.128833818685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372807798900e0" y3="-1.781578841390e-2" z3="2.192087455699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176131337391e0" y3="6.871328663863e-1" z3="-8.773011741505e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198727510289e0" y3="2.136014471505e0" z3="-2.403227476785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395888202841e0" y3="2.874884229579e0" z3="1.020627767935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875508237074e0" y3="-1.650320744748e-2" z3="1.213060197097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636457782805e0" y3="6.845400149736e-1" z3="-1.881772199904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644964572424e0" y3="2.183673836386e0" z3="-6.802529353099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866415501409e0" y3="2.857839725919e0" z3="3.081958543634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229781502163e1" y3="-1.210123284256e-2" z3="2.217266761775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106152943363e1" y3="6.998662926960e-1" z3="2.090320528476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106375484092e1" y3="2.141412332827e0" z3="2.862351967486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227102091119e1" y3="2.864940902432e0" z3="2.872035473630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471975297781e1" y3="1.043934196503e-2" z3="1.200434090818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351408515101e1" y3="6.887348531626e-1" z3="1.259869086512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348176050143e1" y3="2.141063090896e0" z3="-7.962749780178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475575430679e1" y3="2.894393339073e0" z3="-8.794090478454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724639855746e1" y3="-1.770906602043e-2" z3="-2.498172002895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594792775741e1" y3="7.421574061460e-1" z3="-2.920260343250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599851155965e1" y3="2.161289015286e0" z3="1.272093242233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719379750932e1" y3="2.829336224893e0" z3="1.212318743194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969590617688e1" y3="1.380360024486e-2" z3="8.248624742076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846674733754e1" y3="7.341378147362e-1" z3="1.411275932647e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842386180418e1" y3="2.107072227812e0" z3="4.343412145562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964604191583e1" y3="2.862161715093e0" z3="-1.630371213198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358031283004e-2" y3="4.249689956609e0" z3="2.646953914599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233538133938e0" y3="4.962066064150e0" z3="2.689239599653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227417010622e0" y3="6.389841684271e0" z3="3.358477136679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.336646130525e-3" y3="7.095491541580e0" z3="3.607708697116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492721444242e0" y3="4.279917794687e0" z3="3.619498522165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251730959899e0" y3="4.984692534714e0" z3="3.783802626809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240510879652e0" y3="6.381733857316e0" z3="3.979498483221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473511695859e0" y3="7.116654321991e0" z3="3.314270753674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932734019643e0" y3="4.293328552481e0" z3="2.488189026252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715318543161e0" y3="4.989045867330e0" z3="3.841164564849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727809383942e0" y3="6.409957230086e0" z3="3.132545541977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926986270071e0" y3="7.080212164819e0" z3="8.350633087882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384174080988e0" y3="4.246219017981e0" z3="2.737937826544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148652578077e0" y3="4.969609146368e0" z3="2.704917755417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163748317769e0" y3="6.390813886203e0" z3="1.755388130672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387374045476e0" y3="7.059723131661e0" z3="6.021628732922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845825916610e0" y3="4.262587547491e0" z3="4.333853096918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614136755132e0" y3="4.964200219562e0" z3="3.696309043262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610917444516e0" y3="6.367020465392e0" z3="2.311582038875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847224235800e0" y3="7.058456032313e0" z3="1.728447252582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228956878199e1" y3="4.261411431095e0" z3="3.968980745612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107072524513e1" y3="4.976292033956e0" z3="4.723773577102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105380203546e1" y3="6.393417154649e0" z3="3.632355044945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229839931570e1" y3="7.119572344979e0" z3="3.226577101616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475100723967e1" y3="4.305216425713e0" z3="2.572032172209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353414519933e1" y3="4.988165055985e0" z3="3.752708805110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353201282251e1" y3="6.398084199413e0" z3="4.167237744219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476279879594e1" y3="7.100250258490e0" z3="3.479591468743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721748042039e1" y3="4.265247890789e0" z3="1.813444689491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598116090111e1" y3="4.986947950817e0" z3="2.514419922967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596870520214e1" y3="6.387807225226e0" z3="2.608351048463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717113990530e1" y3="7.118538004832e0" z3="-9.149760508684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967193984810e1" y3="4.274037538095e0" z3="1.719214939452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072670910e1" y3="4.940966264864e0" z3="1.739716509111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846666216444e1" y3="6.369582883822e0" z3="-9.718797608826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968658423173e1" y3="7.103891100394e0" z3="1.838496386543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.717077595229e-2" y3="8.489216282479e0" z3="2.172768818595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227342908339e0" y3="9.213133994747e0" z3="2.162350937016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227467802801e0" y3="1.064729818990e1" z3="2.034129013137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.341453189152e-2" y3="1.137112174025e1" z3="1.026132203758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454772871799e0" y3="8.481637099392e0" z3="1.642282239120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214729967627e0" y3="9.180153046298e0" z3="-6.908598480459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240035099281e0" y3="1.066135062940e1" z3="-1.539460177386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499500308912e0" y3="1.136103829959e1" z3="1.464723527988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906454554314e0" y3="8.483625438759e0" z3="-3.244444655278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.648034752391e0" y3="9.231698550446e0" z3="-1.960634872850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697805241700e0" y3="1.066360323831e1" z3="1.111243203849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922581674912e0" y3="1.134653204529e1" z3="2.618092982586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416397800067e0" y3="8.493173910974e0" z3="-2.199736233768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161018093042e0" y3="9.261207767019e0" z3="-3.286342832106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157322354509e0" y3="1.065974536638e1" z3="1.111465293161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368232182372e0" y3="1.132805794400e1" z3="2.700535359486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835885623550e0" y3="8.477560075817e0" z3="-1.768624719532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623979877985e0" y3="9.234948519321e0" z3="7.003230773892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615248949565e0" y3="1.060506831428e1" z3="1.918337826170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858898959634e0" y3="1.132437536727e1" z3="2.285093243232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231884497317e1" y3="8.468854088940e0" z3="3.972185247347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111054968148e1" y3="9.223484070200e0" z3="-2.681864368947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108465863806e1" y3="1.065743003026e1" z3="5.018668866335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228814322894e1" y3="1.135482636006e1" z3="1.370384092588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479076492112e1" y3="8.501903410641e0" z3="1.244975512726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355864882955e1" y3="9.151956690104e0" z3="-2.113767265097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353866297602e1" y3="1.069781747407e1" z3="-2.053590018529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477816705280e1" y3="1.138408271928e1" z3="7.211548962098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721178259457e1" y3="8.551196301045e0" z3="1.432144153057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598352913845e1" y3="9.236028810925e0" z3="1.145141417257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598721415254e1" y3="1.066507274418e1" z3="7.535285740851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722684168917e1" y3="1.133632510626e1" z3="1.427364991162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966250860562e1" y3="8.505835095774e0" z3="2.098816468639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842686435049e1" y3="9.223041164910e0" z3="2.108954582538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843210899018e1" y3="1.064747603276e1" z3="2.537636274688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967473240415e1" y3="1.135546570562e1" z3="2.640381788730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.862332694459e-4" y3="1.274921500331e1" z3="8.477728444105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201354195776e0" y3="1.348718899568e1" z3="1.850898728576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218869157812e0" y3="1.488819852337e1" z3="5.082382193760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.586388136945e-3" y3="1.560676706670e1" z3="-3.451361161889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499485135152e0" y3="1.275437826208e1" z3="2.260125230111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267814840602e0" y3="1.343112100377e1" z3="-1.653077279943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286830886381e0" y3="1.489165663899e1" z3="-3.256983712756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003686358e0" y3="1.561672773874e1" z3="6.403267756776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921887277939e0" y3="1.276059968411e1" z3="4.139893755700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696297576789e0" y3="1.346959709831e1" z3="3.373055528991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689625720126e0" y3="1.490352615554e1" z3="2.623421971152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921209662631e0" y3="1.560550264196e1" z3="2.783832893731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380455212273e0" y3="1.275073232347e1" z3="4.057816616860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156771824304e0" y3="1.346894254357e1" z3="4.280540863665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159046855937e0" y3="1.488299412842e1" z3="3.247231483868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382024333122e0" y3="1.555479486754e1" z3="1.669970988330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852328408728e0" y3="1.273420823451e1" z3="3.097053912051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605304855305e0" y3="1.345406748115e1" z3="3.336208278407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586448898854e0" y3="1.485134138718e1" z3="1.822799333422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816609909391e0" y3="1.556602504471e1" z3="-1.896690376161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229952325196e1" y3="1.274871638460e1" z3="3.367783451076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107098736477e1" y3="1.342416439591e1" z3="3.030724030210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109897046299e1" y3="1.482939453553e1" z3="-7.002406037676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233781987371e1" y3="1.557021598205e1" z3="5.822986194756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473694242469e1" y3="1.278387005038e1" z3="2.049883222885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353454587913e1" y3="1.347510561195e1" z3="3.043450883488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352798289074e1" y3="1.490835446750e1" z3="2.246989187312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477758613428e1" y3="1.563580734483e1" z3="2.432307860313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725435835456e1" y3="1.277434283703e1" z3="-7.828633445415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596657305165e1" y3="1.352468722480e1" z3="-3.962690236757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600067850833e1" y3="1.494705946217e1" z3="2.553522579499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722505459251e1" y3="1.561984273904e1" z3="2.824045098733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968304369695e1" y3="1.277849586583e1" z3="2.728672946403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848076456297e1" y3="1.349900605679e1" z3="2.098266275492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627217821e1" y3="1.489653766925e1" z3="2.448864695732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969369059827e1" y3="1.560222008693e1" z3="1.874613321382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.445750389802e-3" y3="1.708144949326e1" z3="-1.993196482170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225640700830e0" y3="1.775336650166e1" z3="1.846469390174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212777782999e0" y3="1.916073046839e1" z3="2.496465252972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.273637878154e-2" y3="1.985777470366e1" z3="1.863442056080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478816800027e0" y3="1.702051551705e1" z3="1.457629420992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269478389559e0" y3="1.775831138085e1" z3="6.056937221931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264470780808e0" y3="1.913727798765e1" z3="1.799061734711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501452146932e0" y3="1.985426152888e1" z3="2.327326293891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909381530608e0" y3="1.700335359825e1" z3="1.873002422166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708907363433e0" y3="1.772378798988e1" z3="2.481670623227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717062952254e0" y3="1.914782836261e1" z3="2.445779490579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945104342241e0" y3="1.986528364273e1" z3="1.846454330814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405494474209e0" y3="1.697561395725e1" z3="-1.922499583472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125219442668e0" y3="1.772834975531e1" z3="-1.410324287354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161863202798e0" y3="1.916562089467e1" z3="9.174269270775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380523546503e0" y3="1.984472648034e1" z3="7.944687010216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849038597458e0" y3="1.702646888594e1" z3="-2.010476152199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642292589711e0" y3="1.772870027201e1" z3="9.677540235180e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628268001814e0" y3="1.912586486893e1" z3="6.513426668017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855907245946e0" y3="1.983319339825e1" z3="1.334222825110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230001999626e1" y3="1.698671217838e1" z3="-2.706547924338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105798873953e1" y3="1.771688343096e1" z3="-2.431547916206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107762107784e1" y3="1.911984908110e1" z3="9.991081071277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230996639817e1" y3="1.984526936090e1" z3="1.316750699624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479649982407e1" y3="1.702877111592e1" z3="1.425638460939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357978605199e1" y3="1.774478132439e1" z3="-2.143188640372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354169415781e1" y3="1.917695004466e1" z3="4.212584058450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475495148105e1" y3="1.987127117833e1" z3="5.081305445291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723064222429e1" y3="1.703453003476e1" z3="3.145519267544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600526533587e1" y3="1.773831244089e1" z3="2.230530665808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600662314571e1" y3="1.915652903394e1" z3="8.983228574205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721848071577e1" y3="1.983382039915e1" z3="7.225521484602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969085272835e1" y3="1.703792904865e1" z3="2.392996341011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845963853779e1" y3="1.774388157755e1" z3="3.163092106271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844892042852e1" y3="1.915488739729e1" z3="2.402399038485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967737937721e1" y3="1.987209305603e1" z3="2.169941282485e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.129658423402e-1" y3="1.644029640581e1" z3="-1.521722401675e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708394949404e0" y3="1.731222652683e1" z3="-1.422500785741e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299202804695e1" y3="1.735558739210e1" z3="-1.499066887636e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402024772220e0" y3="1.404041068216e1" z3="-1.500298412561e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045673126044e1" y3="1.506700241310e1" z3="-1.389813635582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659604266352e1" y3="1.319294797581e1" z3="-1.314223946541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.239172612017e0" y3="9.886093478818e0" z3="-1.380724404591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891058154152e0" y3="8.932981656464e0" z3="-1.535773540426e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353602164559e1" y3="9.937061417295e0" z3="-1.428545411605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142788793075e0" y3="8.821926337207e0" z3="-1.515697763403e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043322107568e1" y3="8.810820266837e0" z3="-1.483950868186e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780003797639e1" y3="6.715722515192e0" z3="-1.343679354977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.850745252763e0" y3="2.571780947885e0" z3="-1.462706904413e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.499331619660e0" y3="2.594093089537e0" z3="-1.417645574397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405407772570e1" y3="2.573981408720e0" z3="-1.353158206666e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298001593677e0" y3="1.465812284839e0" z3="-1.395857669395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.702971597643e0" y3="1.497634730241e0" z3="-1.381232102381e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660792752964e1" y3="3.257827267502e-1" z3="-1.515021322670e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0127,-.0245,.0629;-1.1901,.6857,-.0103;-1.1683,2.1284,-.2658;.0289,2.8862,.0673;2.5126,-.0101,.1212;1.2694,.6815,-.1768;1.2748,2.1834,-.1106;2.5096,2.8671,.2119;4.9463,.0113,.1146;3.7062,.7166,.0913;3.6822,2.1402,.1042;4.9018,2.8854,-.1129;7.3728,-.0178,.0219;6.1761,.6871,-.0088;6.1987,2.136,-.2403;7.3959,2.8749,.1021;9.8755,-.0165,.1213;8.6365,.6845,-.1882;8.645,2.1837,-.068;9.8664,2.8578,.3082;12.2978,-.0121,.2217;11.0615,.6999,.209;11.0638,2.1414,.2862;12.271,2.8649,.2872;14.7198,.0104,.012;13.5141,.6887,.126;13.4818,2.1411,-.0796;14.7558,2.8944,-.0879;17.2464,-.0177,-.2498;15.9479,.7422,-.292;15.9985,2.1613,.0127;17.1938,2.8293,.1212;19.6959,.0138,.0825;18.4667,.7341,.0014;18.4239,2.1071,.0434;19.646,2.8622,-.163;.0136,4.2497,.2647;-1.2335,4.9621,.2689;-1.2274,6.3898,.3358;-.0013,7.0955,.3608;2.4927,4.2799,.3619;1.2517,4.9847,.3784;1.2405,6.3817,.3979;2.4735,7.1167,.3314;4.9327,4.2933,.2488;3.7153,4.989,.3841;3.7278,6.41,.3133;4.927,7.0802,.0835;7.3842,4.2462,.2738;6.1487,4.9696,.2705;6.1637,6.3908,.1755;7.3874,7.0597,.0602;9.8458,4.2626,.4334;8.6141,4.9642,.3696;8.6109,6.367,.2312;9.8472,7.0585,.1728;12.2896,4.2614,.3969;11.0707,4.9763,.4724;11.0538,6.3934,.3632;12.2984,7.1196,.3227;14.751,4.3052,.2572;13.5341,4.9882,.3753;13.532,6.3981,.4167;14.7628,7.1003,.348;17.2175,4.2652,.1813;15.9812,4.9869,.2514;15.9687,6.3878,.2608;17.1711,7.1185,-.0915;19.6719,4.274,.1719;18.4307,4.941,.174;18.4667,6.3696,-.0972;19.6866,7.1039,.1838;-.0272,8.4892,.2173;-1.2273,9.2131,.2162;-1.2275,10.6473,.2034;-.0134,11.3711,.1026;2.4548,8.4816,.1642;1.2147,9.1802,-.0691;1.24,10.6614,-.1539;2.4995,11.361,.1465;4.9065,8.4836,-.3244;3.648,9.2317,-.1961;3.6978,10.6636,.1111;4.9226,11.3465,.2618;7.4164,8.4932,-.22;6.161,9.2612,-.3286;6.1573,10.6597,.1111;7.3682,11.3281,.2701;9.8359,8.4776,-.1769;8.624,9.2349,.07;8.6152,10.6051,.1918;9.8589,11.3244,.2285;12.3188,8.4689,.0397;11.1105,9.2235,-.2682;11.0847,10.6574,.0502;12.2881,11.3548,.137;14.7908,8.5019,.1245;13.5586,9.152,-.2114;13.5387,10.6978,-.2054;14.7782,11.3841,.0721;17.2118,8.5512,.1432;15.9835,9.236,.1145;15.9872,10.6651,.0754;17.2268,11.3363,.1427;19.6625,8.5058,.2099;18.4269,9.223,.2109;18.4321,10.6475,.2538;19.6747,11.3555,.264;.0009,12.7492,.0848;-1.2014,13.4872,.1851;-1.2189,14.8882,.0508;-.0086,15.6068,-.3451;2.4995,12.7544,.226;1.2678,13.4311,-.1653;1.2868,14.8917,-.3257;2.496,15.6167,.064;4.9219,12.7606,.414;3.6963,13.4696,.3373;3.6896,14.9035,.2623;4.9212,15.6055,.2784;7.3805,12.7507,.4058;6.1568,13.4689,.4281;6.159,14.883,.3247;7.382,15.5548,.167;9.8523,12.7342,.3097;8.6053,13.4541,.3336;8.5864,14.8513,.1823;9.8166,15.566,-.1897;12.2995,12.7487,.3368;11.071,13.4242,.3031;11.099,14.8294,-.07;12.3378,15.5702,.0582;14.7369,12.7839,.205;13.5345,13.4751,.3043;13.528,14.9084,.2247;14.7776,15.6358,.2432;17.2544,12.7743,-.0783;15.9666,13.5247,-.0396;16.0007,14.9471,.2554;17.2251,15.6198,.2824;19.683,12.7785,.2729;18.4808,13.499,.2098;18.4663,14.8965,.2449;19.6937,15.6022,.1875;.0054,17.0814,-.1993;-1.2256,17.7534,.1846;-1.2128,19.1607,.2496;.0227,19.8578,.1863;2.4788,17.0205,.1458;1.2695,17.7583,.0606;1.2645,19.1373,.1799;2.5015,19.8543,.2327;4.9094,17.0034,.1873;3.7089,17.7238,.2482;3.7171,19.1478,.2446;4.9451,19.8653,.1846;7.4055,16.9756,-.1922;6.1252,17.7283,-.141;6.1619,19.1656,.0917;7.3805,19.8447,.0794;9.849,17.0265,-.0201;8.6423,17.7287,.0097;8.6283,19.1259,.0651;9.8559,19.8332,.1334;12.3,16.9867,-.2707;11.058,17.7169,-.0243;11.0776,19.1198,.0999;12.31,19.8453,.1317;14.7965,17.0288,.1426;13.5798,17.7448,-.2143;13.5417,19.177,.0421;14.755,19.8713,.0508;17.2306,17.0345,.3146;16.0053,17.7383,.2231;16.0066,19.1565,.0898;17.2185,19.8338,.0723;19.6909,17.0379,.2393;18.4596,17.7439,.3163;18.4489,19.1549,.2402;19.6774,19.8721,.217;-.113,16.4403,-1.5217;6.7084,17.3122,-1.4225;12.992,17.3556,-1.4991;1.402,14.0404,-1.5003;10.4567,15.067,-1.3898;16.596,13.1929,-1.3142;1.2392,9.8861,-1.3807;6.8911,8.933,-1.5358;13.536,9.9371,-1.4285;4.1428,8.8219,-1.5157;10.4332,8.8108,-1.484;17.8,6.7157,-1.3437;-1.8507,2.5718,-1.4627;5.4993,2.5941,-1.4176;14.0541,2.574,-1.3532;1.298,1.4658,-1.3959;8.703,1.4976,-1.3812;16.6079,.3258,-1.515;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4322967</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5142436</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0380414</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4792021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4181410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0116931</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4290488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4890872</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0339471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4293689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4552315</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322141</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4291102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4311602</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335757</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4290474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4286415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0338950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4290190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4285608</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0337045</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4291095</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4287713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336561</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4289894</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4288364</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336974</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.428678</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.466158505570e-3 9.665964954505e-3 -2.122875617641e-2 5.210884885913e-4 -1.691475206724e-2 -6.634216870280e-3 3.072312234653e-2 -2.443460577700e-2 -1.872080900865e-2 1.104461191262e-2 1.313243028899e-2 -1.961850004218e-3 4.976737991420e-3 -1.986505802141e-2 -2.985464367437e-2 -2.574135707415e-2 -3.985774678999e-2 -2.745938297795e-3 1.191139007206e-3 3.671378400572e-2 -5.780263446791e-4 -1.963083012248e-2 7.085992127397e-2 7.399323831050e-3 4.268958662939e-2 -3.116891751428e-4 5.772961871406e-3 8.055793209532e-3 1.215147976912e-2 -1.947353544783e-2 3.532081064232e-2 -4.977954892241e-2 -1.633758506341e-2 7.145325358715e-3 2.688481954360e-2 -1.001418426119e-2 -5.074276850206e-2 1.585357311998e-2 -3.722006312915e-2 3.115041852094e-2 -2.147096938849e-2 -5.443675558419e-2 -8.823033238148e-4 -1.340810163978e-2 -2.572314424287e-2 2.543869516512e-2 2.244331564781e-2 -3.178240124599e-3 -6.974128932875e-3 -6.478014363056e-2 
-3.325260070995e-2 -2.338615027402e-2 -4.896930265641e-3 4.868401269953e-2 -8.385224788809e-3 -6.175455199295e-2 -5.281422181336e-2 -5.305073496301e-3 7.056048299822e-2 4.683040369542e-2 -4.168985847600e-3 -7.334067379603e-3 1.516279774309e-2 4.865452487581e-2 -1.736344032544e-3 -1.070727160126e-2 5.204039867520e-4 1.868050860453e-2 3.883793245989e-2 -1.040358664342e-2 4.297009602886e-2 2.560469935944e-2 2.961540281044e-3 -3.180058767045e-3 -3.002514902286e-2 4.003803508523e-2 3.632095886416e-2 -3.429204005610e-2 8.923591425408e-3 -6.454444314474e-2 1.086656480118e-2 4.382374423249e-2 -5.902438039171e-3 1.057100965146e-2 -5.126095577063e-2 3.138325767007e-2 -3.964565801073e-2 1.063122584704e-2 -2.159652388931e-2 -3.970343554304e-2 1.815545682175e-3 2.047685159959e-2 -2.989058615127e-2 -3.139342013422e-2 -2.491686014153e-2 -4.618090102422e-2 -3.745420098658e-3 6.816048665728e-2 -1.643532525514e-2 5.509797079545e-2 -5.635529029005e-2 -2.589290937082e-2 1.309184481915e-4 3.234122648246e-2 -4.626220622928e-2 
-2.448101323587e-2 -1.143275375120e-2 -2.942626461553e-2 -3.132079439175e-3 9.606412243933e-3 7.122486738448e-4 1.971010230741e-2 -1.597674876657e-2 3.183172651188e-2 -7.958932801811e-2 -2.560500669570e-3 2.642510896275e-2 1.581295275925e-2 -8.899343794068e-3 4.692300358432e-2 -1.859766245234e-2 -1.321253882141e-2 1.830590893635e-3 4.286484027950e-2 -2.212534577247e-2 1.051915368182e-2 -2.955726176211e-2 -3.758533522814e-2 2.855031033404e-2 1.357124742485e-2 -3.188629299431e-2 -5.434361325453e-3 1.796904328845e-2 -7.540349136337e-3 4.099754424176e-3 -2.381966564527e-2 -4.470079107489e-2 1.439691284492e-2 4.377628633968e-2 9.166059189912e-3 -8.818348953448e-3 5.467177767558e-3 -2.137824726111e-2 -4.410938133946e-3 -8.408994660737e-3 -4.470704461492e-2 -3.377207886639e-2 -2.764847933494e-2 3.204470572479e-2 -8.285080825581e-3 9.342771103223e-3 3.334149485137e-2 -2.312206015869e-2 -2.946561002095e-2 2.243446141571e-2 1.133502015491e-2 -2.625449360157e-3 -3.165637045559e-2 3.370927596871e-2 6.396785958480e-2 
-4.099307538366e-2 -1.271456127981e-2 -2.931509428386e-2 -7.901992172731e-3 7.854951116773e-2 4.244235320892e-2 1.396297664975e-2 2.893310031509e-2 5.888342139728e-3 -5.815048937592e-2 2.479964055869e-2 -3.074812903656e-2 -5.491518875747e-2 3.891326149396e-2 -6.388666586853e-3 4.413249650447e-2 2.399065042311e-2 1.821489614426e-2 8.231806062818e-3 8.841561933921e-3 -2.230251959177e-2 9.046757932761e-3 1.572889747987e-2 4.088434074269e-2 2.038641540099e-2 4.560044197367e-2 -1.706630610838e-2 4.566181371022e-2 1.458471390359e-2 5.212837510207e-3 -2.808582875266e-2 3.790486546809e-3 -1.746780155664e-2 -6.525200702841e-4 -4.031795005840e-2 2.053420330147e-2 3.026126062471e-3 -3.042827544837e-2 -1.078286560550e-2 2.158415621628e-2 -3.332389004122e-3 -4.376505361107e-3 1.595308615514e-2 -1.132254647530e-2 -3.018214172082e-2 1.006888972603e-2 4.443983075814e-3 1.522217669138e-2 3.079490243534e-3 -2.245801765244e-2 5.314566496792e-3 -1.792569867971e-2 3.535374500498e-2 5.569194133913e-2 -5.266777089026e-2 
6.355421240353e-2 8.404500295435e-3 2.637851400544e-2 5.060130530772e-2 1.193658512661e-6 3.551415212841e-2 3.716461006515e-2 -9.440182877218e-3 1.130091996295e-2 8.212730297962e-3 -6.796957701132e-3 -4.114862230634e-2 -1.167759409557e-2 -2.379244861946e-2 4.423981387784e-2 8.350693696845e-4 -2.527781638759e-2 7.874163579854e-3 -5.471538685558e-3 9.939978004194e-3 1.861772551893e-2 2.335493504809e-3 -2.450161711770e-2 -2.927993992951e-3 -4.957174936023e-2 -9.637666091883e-3 -2.343185227435e-2 -4.355103402126e-2 -4.741925080121e-2 3.218623875419e-2 2.552434254316e-3 -1.465046949878e-2 -3.591230919069e-2 -1.558857656778e-2 3.149392280561e-2 9.766855057797e-3 -1.618682730070e-2 -6.933678626939e-3 -4.195052478751e-3 -1.020619104060e-2 9.926826451208e-3 -3.919867729956e-2 -3.146532103080e-2 9.873536730464e-3 3.791617492708e-3 2.818344975672e-3 -1.495313656300e-2 -1.257151889996e-2 -2.273833246260e-3 -3.960083980633e-2 3.205063129904e-3 -2.565459832015e-2 8.600896329286e-3 2.235377776889e-2 -2.569061808826e-2 
4.682398419808e-2 -3.704005031899e-2 -3.349048625169e-4 -7.004386727283e-3 -2.481574313117e-2 2.300765924978e-2 -1.575140375838e-3 -1.408811778405e-2 -1.373691218355e-2 7.593493785687e-2 -1.331037162066e-2 5.578914581645e-4 6.673321573245e-3 7.334296760029e-3 -2.104967306346e-2 -3.250098930065e-2 1.275558677658e-2 1.435151903797e-2 -1.154706766579e-2 -2.315007167618e-2 -6.434809874929e-3 -2.740598269635e-2 -5.686436446289e-2 -4.652537323007e-3 -1.785308724417e-2 3.716644265628e-2 -2.377045036294e-2 1.413415398137e-2 -4.714884145222e-2 -4.544699353601e-2 1.620750193398e-2 -2.008111742507e-2 5.815137615147e-3 1.916213839129e-2 2.405517088003e-2 7.635221254577e-3 4.193086121866e-2 3.024749297885e-2 -2.031731488675e-2 -5.507590992277e-2 7.340027955286e-3 -4.285165016889e-2 2.039426661339e-3 2.957803203674e-2 3.167093053937e-2 -2.293599240728e-2 4.148638772346e-2 6.753156125341e-3 6.218052000297e-3 -2.229720859250e-2 -2.126975488136e-3 -1.169805376478e-2 -1.937546446004e-2 -2.891799038606e-4 -2.028141153528e-2 
7.005155311713e-3 -3.044252728349e-2 -2.479883052819e-2 2.010364095563e-2 -1.265034198248e-2 1.993994402322e-2 7.423545982729e-2 -1.908046440105e-2 -2.527473020029e-2 -6.200016035728e-2 1.035162463463e-2 -3.898340239816e-2 -1.015244872050e-2 -3.544245074912e-2 2.915706861293e-2 -7.930201335787e-3 -5.467472648887e-2 -2.180518972846e-2 1.104783657097e-1 -6.203913825463e-2 2.436107782077e-2 -3.744254680923e-2 -5.396442654600e-3 -5.194564194789e-2 -5.306871608244e-4 -3.078150731072e-2 7.266649263639e-2 1.636741913746e-2 -2.248218535398e-2 -1.546742614050e-2 2.929377319136e-2 -1.941665181727e-2 -1.296024311496e-2 -1.269102541432e-2 2.729352325830e-2 -2.834846508768e-2 3.808205506400e-2 -1.410441799394e-2 1.395465261298e-2 -5.952882526941e-2 -3.707044413014e-3 3.909209781253e-3 4.364609559804e-3 2.005012666887e-2 3.188885440149e-2 -3.772690507431e-2 1.430605632278e-2 -5.377961793095e-3 1.633637725931e-2 1.013203357025e-2 1.860988930821e-2 3.896058948384e-2 -7.932263423133e-3 2.999851314995e-2 8.076585074506e-3 
-3.178951895621e-3 -5.186617990205e-2 2.437885515324e-2 7.483950934047e-2 4.793543127340e-2 1.042192629597e-2 1.138917172582e-2 -1.308801964283e-3 4.764528717864e-2 -5.049661319332e-2 -1.270401533965e-2 -9.220834446958e-3 -7.901260507882e-3 -1.607273867822e-2 -1.089064573881e-2 -1.484788047717e-2 -8.133950214268e-2 -5.280190186676e-3 3.924309339289e-2 -1.402135963231e-2 -6.377166637768e-4 2.028384891542e-3 3.547900565535e-2 -6.397919102107e-2 1.573311592514e-2 -2.723226274150e-2 1.341475253815e-2 2.078622819133e-3 -1.617867906241e-2 -5.347845871394e-2 -2.438486693402e-2 1.435098678882e-2 -3.644154977752e-2 2.162701311676e-2 -2.402278772088e-2 -4.250619164265e-2 -1.628578428209e-2 1.476445561181e-2 1.990664317729e-2 1.846775730832e-2 2.534039880359e-2 1.356514701908e-2 -1.628140571383e-3 -2.849861736233e-2 3.456628663768e-2 -7.084623730337e-3 -3.837062229508e-2 -7.985053910232e-3 3.109644558834e-2 3.986467785896e-2 2.322240404017e-2 1.617265709083e-2 2.213375111126e-2 -3.294378947042e-2 5.530616905357e-3 
-3.075246925440e-2 2.392533027510e-2 1.116985205096e-2 -6.527074942785e-3 4.896279427611e-2 1.354872438845e-2 -3.997870261167e-3 1.920322695937e-2 2.186093994173e-2 8.307435550718e-3 -2.899602706145e-3 -6.261586340037e-3 6.516360507041e-2 -3.071518206724e-3 3.458580869450e-2 6.587090693392e-3 8.460183392732e-2 3.526350109838e-2 4.073779830424e-2 -3.029161099525e-2 5.578176525773e-3 -7.203263258152e-2 -3.969900789070e-2 5.113460495535e-2 -2.970671400243e-2 -2.823673538302e-2 9.280924884343e-3 -8.802036873914e-3 4.229356155046e-2 -6.380854235262e-3 1.039257342778e-2 7.261682612003e-3 -7.513573000565e-3 -1.405387932895e-2 5.102824505412e-3 3.364824610102e-4 1.049147852676e-2 4.195838360651e-2 5.346550185455e-2 -6.120658820185e-2 6.432187716812e-3 3.408952726677e-2 3.313759255104e-2 -4.783013060872e-2 2.486082776262e-2 2.327321547314e-2 1.488053815863e-2 2.024277824396e-2 -1.152043788985e-2 3.633129501086e-2 3.223685484720e-3 2.391432254007e-2 5.405496767231e-2 1.698853579005e-2 7.127629775043e-4 
-6.998270344504e-2 1.876859633225e-2 -5.645846551969e-2 7.376072325207e-3 -4.896928421750e-2 -9.243137931017e-3 5.199669644647e-2 -1.429439151259e-2 3.179219617465e-3 -3.202177719541e-3 -4.443867642697e-4 -4.504741129003e-5 1.257642910931e-2 6.458413908493e-3 -2.020613129837e-2 -4.981824970952e-3 5.487766483372e-2 2.861453051271e-2 7.792838946930e-3 -4.395840740455e-3 1.938650277642e-2 8.501709817803e-3 -1.625808856991e-2 -5.208390112959e-3 1.938377879074e-2 -1.500981284308e-2 6.031846805013e-2 1.116476193574e-3 3.885576127889e-2 1.088950084187e-2 6.373856861129e-3 3.314999312161e-2 -1.586867839353e-2 3.772285408067e-2 1.956509460493e-2 -4.903612543414e-2 -6.156143058728e-2 2.030902994714e-2 -3.387120616606e-2 -2.337061540450e-2 1.216897778749e-2 -4.284554059116e-2 1.090095561326e-2 2.603465993342e-2 5.391632680757e-2 -6.927617715025e-2 5.452996059771e-3 -1.894779725439e-2 -2.088372807898e-3 3.506975035750e-3 4.533461804424e-3 3.339605120727e-2 1.667017857434e-2 -3.616154413739e-2 -1.490049444297e-2 
5.803732409711e-3 4.741440325204e-2 -1.381022391779e-3 1.675821502528e-3 2.195990314467e-2 1.729440223929e-2 6.706889678512e-2 1.343322023193e-2 4.259172962412e-2 -3.313715866133e-2 3.287841012094e-2 -3.897215967830e-2 2.597908431536e-2 -2.253686525276e-2 -2.423089999452e-2 1.527217167008e-2 8.444974983487e-4 5.862044782617e-3 1.157065339981e-2 -1.321998555178e-3 -2.213041825805e-2 -2.625870085782e-2 -1.041131479693e-2 -6.578284018891e-2 2.992672578944e-2 7.222190995476e-3 -4.005983164754e-2 -2.184330198763e-2 3.009863783802e-2 1.199884367910e-2 5.349833227166e-3 4.051744288020e-2 5.214219166474e-3 -3.198330118911e-2 -1.367059108384e-2 2.117709463468e-2 -5.588628987988e-2 -4.380770954082e-2 3.570593994292e-2 -6.570590166346e-4 1.549893588080e-2 1.612422117896e-2 -2.143778824971e-2 -4.057572683434e-3 6.756115657278e-2 -2.994795059462e-2 -1.067921162378e-2 -8.033654312204e-3 2.051181928055e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.199257466182e-2 2.718537094002e-3 6.365363639223e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.104783657097e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.965731172023e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.104783657097e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018582958346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934137823371e-1 5.098156040242e-1 4.610495407789e-1 7.600132493140e-1 4.552288944597e-1 5.058205722197e-1 1.804249414370e-1 4.888673882098e-1 4.936366948750e-2 3.331567443315e-2 4.788095836288e-3 3.058860894082e-2 4.589293686756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019010472938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985195243891e-1 5.062938203709e-1 4.653502012429e-1 7.598339680733e-1 4.556667111775e-1 4.765064117535e-1 1.833686719080e-1 5.112293300941e-1 4.597744051699e-2 2.671767263448e-2 5.207325177279e-3 3.529924806622e-2 4.904014753416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989603466449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863223733358e-1 5.876944060859e-1 3.903976452336e-1 5.862934211108e-1 3.929913543356e-1 5.414272596269e-1 3.019411374243e-1 5.131073389648e-1 5.072956416991e-2 6.321994703102e-2 5.970531397834e-2 5.948373982464e-2 5.628996532731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034101734736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130720568563e-1 4.999204528565e-1 4.617706091696e-1 7.642977507319e-1 4.859772989975e-1 5.035934540129e-1 1.849083785071e-1 4.608822236303e-1 4.891205826288e-2 3.022428621534e-2 9.740468778452e-3 2.556592340462e-2 4.523677331272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014164917323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934287244350e-1 5.101013531025e-1 4.515841975095e-1 7.621052663540e-1 4.607670326322e-1 5.070858727985e-1 1.824473651800e-1 4.858591704486e-1 4.793984197888e-2 3.216027443614e-2 5.240286929739e-3 2.869246204415e-2 4.675306947355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992656924105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954246287798e-1 5.841354479120e-1 3.949702186313e-1 5.910190690277e-1 3.953916780636e-1 4.985009069912e-1 2.920007907479e-1 5.562787642515e-1 5.651527588791e-2 5.709537145301e-2 5.992256756667e-2 6.202777134044e-2 4.937443345195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979048435266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936587313870e-1 5.864083178275e-1 3.950696108618e-1 5.797393128150e-1 3.853551460754e-1 5.072963489973e-1 2.866402714487e-1 5.637624485630e-1 5.316013548507e-2 5.056215902909e-2 6.443675560562e-2 6.355507324597e-2 4.940412392492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019209363746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888853106781e-1 5.114045701039e-1 4.565222596513e-1 7.645463733063e-1 4.628624795154e-1 4.994268654125e-1 1.865017666880e-1 4.851136811133e-1 4.763654542367e-2 3.273948371454e-2 6.022441490162e-3 3.019983978188e-2 4.734774686653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989425007434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770833839950e-1 5.193087727588e-1 4.511068315303e-1 7.544843565592e-1 4.334236929220e-1 5.020412161847e-1 1.777229687593e-1 5.112807183069e-1 4.764851347964e-2 3.186281740723e-2 2.698052696717e-3 3.390948810645e-2 4.685419472748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996971920856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745438277462e-1 5.211067250756e-1 4.417962773049e-1 7.498702721851e-1 4.506717494154e-1 5.057747452938e-1 1.811144014440e-1 5.042646504398e-1 4.658995935198e-2 3.510447714549e-2 3.140279258449e-3 3.443483401781e-2 4.855972217799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007500896495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917844549578e-1 5.119415575200e-1 4.301902791277e-1 7.452112314895e-1 4.727590000242e-1 5.155291140969e-1 1.884185395957e-1 4.860247087270e-1 4.638781263627e-2 3.491924941464e-2 6.365714167765e-3 2.877174799409e-2 4.919748674309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974296194833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918504245034e-1 5.856176752049e-1 3.972591014091e-1 5.724963758765e-1 3.839180570454e-1 5.461217709919e-1 2.937369486208e-1 5.252308538943e-1 4.934924795974e-2 5.825340933597e-2 6.749890763564e-2 5.172370519102e-2 5.123971716462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020489591428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964717478985e-1 5.076400287308e-1 4.605964479677e-1 7.697369895778e-1 4.539106373900e-1 5.015293165059e-1 1.775365907210e-1 4.913796298130e-1 4.857884254544e-2 3.256074103983e-2 3.788546845033e-3 2.982825189979e-2 4.693182049274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019127870885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982133400523e-1 5.067273816360e-1 4.643165408964e-1 7.573129801764e-1 4.592066014202e-1 4.781532442452e-1 1.830799183836e-1 5.098974572032e-1 4.527333142018e-2 2.710638826537e-2 4.848257174546e-3 3.586822841428e-2 4.912420159712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992295331722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884593584253e-1 5.857109787907e-1 3.878765118735e-1 5.926397801790e-1 3.958108048762e-1 5.418205703937e-1 3.013957809121e-1 5.090326936775e-1 5.112810523742e-2 6.256276983243e-2 5.888746863598e-2 5.976737521186e-2 5.720313367653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036332976579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.108757055057e-1 5.009263071039e-1 4.623919331429e-1 7.677217861444e-1 4.812318726878e-1 5.009044651741e-1 1.870626182036e-1 4.646005340078e-1 4.867395295384e-2 3.030111957917e-2 9.489803066072e-3 2.593789930440e-2 4.621497970506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015197797614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942169576377e-1 5.099489842681e-1 4.556187769146e-1 7.603471164786e-1 4.648531516653e-1 5.039008594396e-1 1.813594438723e-1 4.838578059957e-1 4.739286885594e-2 3.283009792000e-2 5.192692630600e-3 2.866945324390e-2 4.700958869165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992822737321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937467720984e-1 5.848598781277e-1 3.878159026475e-1 5.965578365975e-1 3.947922112689e-1 5.014438184988e-1 2.925399111356e-1 5.549643525513e-1 5.784790823877e-2 5.860021144541e-2 5.813139477434e-2 6.159840849273e-2 4.992413144352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974619823297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918611544456e-1 5.871356492471e-1 4.013315270470e-1 5.679222736745e-1 3.864826720613e-1 5.051951989831e-1 2.908873367297e-1 5.648395802304e-1 5.171611653986e-2 4.760595605861e-2 6.727501516401e-2 6.363362329186e-2 4.873371982431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012047498887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883604585828e-1 5.121212121502e-1 4.573451140147e-1 7.537082677718e-1 4.582426494271e-1 5.023240069942e-1 1.911462917016e-1 4.866916474204e-1 4.808797217907e-2 3.113986792825e-2 6.847846262190e-3 2.948707037780e-2 4.654509407675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997051918551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778333823351e-1 5.188242519048e-1 4.480203837949e-1 7.608564237480e-1 4.434228718665e-1 5.058857526824e-1 1.739646966737e-1 5.043935157537e-1 4.805916374814e-2 3.232589850418e-2 1.834981555805e-3 3.474440127891e-2 4.688619470537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999442958510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811780010773e-1 5.169814794007e-1 4.432694082156e-1 7.565515197016e-1 4.512016000573e-1 5.008064494772e-1 1.777760300315e-1 5.061000148607e-1 4.566360633476e-2 3.342934117305e-2 2.714032833291e-3 3.487031233952e-2 4.890116300778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994789283334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767029092372e-1 5.198228010318e-1 4.361001867308e-1 7.493814532461e-1 4.500408930381e-1 5.071849040927e-1 1.801596444463e-1 5.079303323176e-1 4.567499666438e-2 3.369903671291e-2 2.640828968485e-3 3.566288486709e-2 4.978841198054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014678807959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939905276335e-1 5.093180609826e-1 4.450308639044e-1 7.602636328746e-1 4.761970309311e-1 5.090068643650e-1 1.837321015446e-1 4.765821532518e-1 4.725685615385e-2 3.237412330869e-2 6.504584645258e-3 2.744229464306e-2 4.697971372085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012965394515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971428108712e-1 5.083814771066e-1 4.487870379274e-1 7.475330645922e-1 4.681710742704e-1 5.041101841779e-1 1.877209754761e-1 4.882951010329e-1 4.729154612195e-2 3.414528124311e-2 5.979373547019e-3 2.787282665178e-2 4.753464149603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023899902774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974686746726e-1 5.064743877310e-1 4.683020457415e-1 7.725279816369e-1 4.541589360602e-1 4.753789540463e-1 1.777392274527e-1 5.098728479008e-1 4.627157898974e-2 2.635088793118e-2 4.570179460845e-3 3.555641162598e-2 4.922778952451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986612344552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907821400604e-1 5.883301406651e-1 3.868654472464e-1 5.738629456226e-1 4.115146023487e-1 5.451228673612e-1 2.938897503931e-1 5.136584356295e-1 4.857956206948e-2 6.228583223338e-2 6.391062809971e-2 5.422483571076e-2 5.358515711155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975212399678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867109963720e-1 5.911105167881e-1 3.924081373436e-1 5.833404645112e-1 3.776694052365e-1 5.481666607402e-1 2.843113864945e-1 5.308702096710e-1 5.111178086737e-2 5.690359525210e-2 5.941414700009e-2 6.078178670704e-2 5.241331269450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977676838020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927708739755e-1 5.839888596496e-1 3.872237408289e-1 5.844846151413e-1 3.966349601638e-1 5.466254288384e-1 2.922484596817e-1 5.156027863325e-1 4.973712189408e-2 5.884830973755e-2 6.378914922320e-2 5.331689822462e-2 5.240563432925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989436500195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919877836272e-1 5.836506739891e-1 3.987481312289e-1 5.820862723773e-1 3.945803358174e-1 5.356891876493e-1 3.021723307163e-1 5.142560688923e-1 5.110316231187e-2 6.270360615475e-2 6.163669169217e-2 5.692812445886e-2 5.389413127965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035034739994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.127756493199e-1 5.003918568824e-1 4.682252700213e-1 7.739043949595e-1 4.676185851261e-1 4.753301266260e-1 1.761089515259e-1 4.999958463528e-1 4.693754992341e-2 2.667533836622e-2 7.606654447882e-3 3.087437751069e-2 4.859013893230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999115458514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742020079701e-1 5.190278408133e-1 4.446646444865e-1 7.523023466789e-1 4.466781986184e-1 4.999141141497e-1 1.842976888604e-1 5.085794320119e-1 4.671821271655e-2 3.461522825191e-2 2.231890475643e-3 3.757920302236e-2 4.830465045865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995278327310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774127492624e-1 5.183448498089e-1 4.502045790711e-1 7.522173373370e-1 4.350554155426e-1 5.019450364213e-1 1.806447227250e-1 5.126638733449e-1 4.747229286517e-2 3.366906251460e-2 2.831338052082e-3 3.564120275917e-2 4.717586760594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013010663731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895135213269e-1 5.120754952412e-1 4.422786624219e-1 7.518459226686e-1 4.693566337527e-1 5.160525715381e-1 1.877672052444e-1 4.796659475014e-1 4.975578621875e-2 3.513487636680e-2 5.694586403268e-3 2.806270640894e-2 4.580674863812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010183213476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910499746692e-1 5.113657057498e-1 4.440809487097e-1 7.560791484116e-1 4.640590671275e-1 5.155595416942e-1 1.841001946980e-1 4.809376052546e-1 4.992559749699e-2 3.404273265572e-2 5.370045593812e-3 2.811638382072e-2 4.549626759404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973549765983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896430388866e-1 5.884078016034e-1 3.864454772949e-1 5.741859539748e-1 3.870799652941e-1 5.507842896595e-1 2.911321378892e-1 5.278968617892e-1 5.019233622013e-2 5.877297623774e-2 6.588915386863e-2 5.201876875841e-2 5.110100450627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997195201557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798497789303e-1 5.167053035481e-1 4.553524230747e-1 7.528432738027e-1 4.451803657514e-1 5.011449600834e-1 1.837960504345e-1 4.966766764587e-1 4.870841791492e-2 3.597244944023e-2 3.419482288623e-3 3.233537698005e-2 4.521064284984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997730581922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787505688136e-1 5.173942363907e-1 4.435521139459e-1 7.620894907946e-1 4.483935891315e-1 5.016814224451e-1 1.766285780374e-1 5.051887356883e-1 4.683657463321e-2 3.301137909173e-2 2.639041746023e-3 3.413936296153e-2 4.742548824219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999578927918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771783703452e-1 5.189553020920e-1 4.420362379016e-1 7.574742244831e-1 4.521192544682e-1 5.059537837126e-1 1.768222683252e-1 5.034499218933e-1 4.670062992226e-2 3.493748491694e-2 2.170076305959e-3 3.374555639362e-2 4.803581715862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996414476268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793880407445e-1 5.177967088771e-1 4.510166387427e-1 7.589905302559e-1 4.381283087976e-1 5.026686117370e-1 1.752780814986e-1 5.083140232404e-1 4.781118392127e-2 3.527250714239e-2 2.090522163027e-3 3.300423860099e-2 4.665508054599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001383013221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833634317098e-1 5.149377466849e-1 4.490893434644e-1 7.690161567984e-1 4.478329386364e-1 4.966052052938e-1 1.710431658065e-1 5.046226671921e-1 4.625497169488e-2 3.534121511613e-2 2.083233585967e-3 3.341265038485e-2 4.778028685338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997941803375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845595852393e-1 5.149899996984e-1 4.484417694385e-1 7.659130521898e-1 4.497418748873e-1 5.078256841782e-1 1.668601064866e-1 4.955953346013e-1 4.852236309586e-2 3.580549994093e-2 1.949414148017e-3 3.239649123907e-2 4.534062823212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000022803881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838262045839e-1 5.150542562998e-1 4.446214306199e-1 7.685975849876e-1 4.508218175585e-1 5.094523513827e-1 1.682753407966e-1 4.955516794189e-1 4.874440583549e-2 3.587704184668e-2 1.682614250371e-3 3.202677244149e-2 4.549130385859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992906382694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757326464239e-1 5.187125439879e-1 4.498210871961e-1 7.481890290392e-1 4.437193347281e-1 5.061016529394e-1 1.866784991437e-1 4.982322724299e-1 4.908624734260e-2 3.584948362164e-2 2.962218288130e-3 3.198356614769e-2 4.583780140603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013216909188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911320492215e-1 5.107104114707e-1 4.754806935068e-1 7.505319491219e-1 4.411210621117e-1 4.686199526782e-1 1.914347475075e-1 5.222916626146e-1 4.582884118342e-2 2.522084302124e-2 6.678015915886e-3 3.561145940691e-2 4.855522142785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999330726329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771938600716e-1 5.184455888936e-1 4.445273550528e-1 7.610922004282e-1 4.456410518975e-1 5.037810330720e-1 1.757174633403e-1 5.066732092069e-1 4.735979330229e-2 3.337838783605e-2 1.945529160300e-3 3.602467908771e-2 4.755057497972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993238455778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794149660616e-1 5.189338782807e-1 4.490373894428e-1 7.458988623123e-1 4.456774372897e-1 4.993879584373e-1 1.828357226886e-1 5.080268272018e-1 4.702539603855e-2 3.252266131780e-2 3.892560590978e-3 3.326564657145e-2 4.731914954457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016617912827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990913821929e-1 5.049262830245e-1 4.915188928381e-1 7.460191773981e-1 4.487169424738e-1 4.543716294591e-1 1.968967579983e-1 5.137779749761e-1 4.535827393941e-2 2.519227312215e-2 8.595108908879e-3 3.469606974134e-2 4.745714675406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995136426876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749923964980e-1 5.197495379686e-1 4.462294943825e-1 7.461702308887e-1 4.395958545378e-1 5.085692372515e-1 1.870210055251e-1 5.054574728515e-1 4.875355024212e-2 3.636613312123e-2 3.126462847711e-3 3.300089328289e-2 4.610415747799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991843740025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753735686335e-1 5.214883801662e-1 4.421190930342e-1 7.496568290844e-1 4.437807280783e-1 5.048226804117e-1 1.787783254235e-1 5.113012748923e-1 4.762626967181e-2 3.253298662687e-2 2.576777995508e-3 3.387644598803e-2 4.791038001864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998639597263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760094635302e-1 5.196544864093e-1 4.513297321834e-1 7.503042987426e-1 4.405106227726e-1 4.997858107729e-1 1.798654542973e-1 5.125774043787e-1 4.709940489613e-2 3.215717455607e-2 2.843387454109e-3 3.874855250212e-2 4.775380476770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025323792519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051209529406e-1 5.006552835685e-1 4.779919936180e-1 7.768530183490e-1 4.513904384492e-1 4.656236300523e-1 1.769196289953e-1 5.087680882249e-1 4.584118231761e-2 2.658438581156e-2 6.327427205717e-3 3.532441418854e-2 4.792334879790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997490550324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782778289467e-1 5.185287170745e-1 4.441195430860e-1 7.582135215965e-1 4.444778661129e-1 5.053009065160e-1 1.778898628131e-1 5.069637165544e-1 4.710763672242e-2 3.430791656177e-2 2.024581981509e-3 3.266997798757e-2 4.760847437033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995139867476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804385794116e-1 5.173331057581e-1 4.454327223843e-1 7.600977204792e-1 4.443848862249e-1 5.050368385104e-1 1.752791620658e-1 5.045266697862e-1 4.784925413944e-2 3.346893715835e-2 2.447083522336e-3 3.217846503971e-2 4.666644299593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003043147850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818027955742e-1 5.159756820805e-1 4.525932204346e-1 7.513407853475e-1 4.438153764661e-1 5.025919930071e-1 1.790562966640e-1 5.070329502333e-1 4.814546353228e-2 3.322898154926e-2 3.099171484755e-3 3.761612065590e-2 4.674431082001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022224600901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023719864238e-1 5.037743597746e-1 4.806160253623e-1 7.587837426319e-1 4.527936553099e-1 4.645709129163e-1 1.872662889508e-1 5.109348366294e-1 4.540048860278e-2 2.554350664683e-2 7.243181683274e-3 3.500218110913e-2 4.792343485988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996769921249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793833377397e-1 5.175486662933e-1 4.484530403600e-1 7.544787241715e-1 4.448649922698e-1 5.054436247151e-1 1.787822075783e-1 5.027456596094e-1 4.830013252843e-2 3.504143198621e-2 2.879983589853e-3 3.249043735268e-2 4.635768305467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993767781870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797907862300e-1 5.183446828549e-1 4.442012781119e-1 7.590659548565e-1 4.460089631188e-1 5.043491834616e-1 1.724261600296e-1 5.072266062208e-1 4.704828876639e-2 3.300424657997e-2 1.964988366915e-3 3.261639329901e-2 4.772024997379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993503839855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770078932858e-1 5.194773012637e-1 4.483166685271e-1 7.513339597043e-1 4.438805111685e-1 5.001429820427e-1 1.807990019152e-1 5.079329052443e-1 4.744898037415e-2 3.271177695428e-2 3.492847703188e-3 3.395749703943e-2 4.700151463202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995617380282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775018868785e-1 5.177784013970e-1 4.567083894106e-1 7.485540776538e-1 4.455182304416e-1 4.967266031752e-1 1.876878491527e-1 4.983456410873e-1 4.841146376032e-2 3.545416973451e-2 4.622610192732e-3 3.295608653280e-2 4.535197086502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011201249675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902387719573e-1 5.109570108918e-1 4.713664565392e-1 7.601958724200e-1 4.434063332817e-1 4.696435933486e-1 1.851038559655e-1 5.190462149635e-1 4.583991552384e-2 2.590988077010e-2 6.207512610936e-3 3.477977427372e-2 4.850605712832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996728710698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770796020670e-1 5.190260508076e-1 4.437057445131e-1 7.522943742303e-1 4.487207598379e-1 5.086326792130e-1 1.787468835889e-1 5.028341201198e-1 4.800141750567e-2 3.447004951739e-2 2.675706067506e-3 3.406379237484e-2 4.647753085474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997536733883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801755909858e-1 5.175982261078e-1 4.455177804025e-1 7.665781282272e-1 4.492763527378e-1 5.063816702998e-1 1.704182206800e-1 4.991989324618e-1 4.839679498026e-2 3.389418938660e-2 1.896109311439e-3 3.186998262137e-2 4.633475568083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001050016167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767519846055e-1 5.190907837741e-1 4.518109256956e-1 7.581107071486e-1 4.458806531857e-1 4.946915909499e-1 1.810361471250e-1 5.063644548792e-1 4.618509530444e-2 3.562519026582e-2 3.082729034013e-3 3.431373741036e-2 4.810601678899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002197485022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824353655409e-1 5.156528261294e-1 4.465660390222e-1 7.601954906302e-1 4.514923422272e-1 4.982301645234e-1 1.758462193346e-1 5.048823026956e-1 4.645036945922e-2 3.368591625974e-2 2.618930209487e-3 3.622647620742e-2 4.791504278231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994346542857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755929058304e-1 5.198805062098e-1 4.428520070899e-1 7.503166724920e-1 4.385533938638e-1 5.097683808279e-1 1.809416591304e-1 5.084909037271e-1 4.847412974825e-2 3.434896053352e-2 2.362434588923e-3 3.601826240910e-2 4.674632640551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015952368564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950069067683e-1 5.091674736788e-1 4.396772814487e-1 7.567183144288e-1 4.763059286695e-1 5.124282632988e-1 1.870551854277e-1 4.776674795092e-1 4.792064716466e-2 3.421793994410e-2 5.974669347817e-3 2.676878544682e-2 4.704349343054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983065887410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888412144895e-1 5.874190114324e-1 3.835564483136e-1 5.782895141928e-1 3.981782978501e-1 5.500038344654e-1 2.968662391200e-1 5.177717713694e-1 5.028986984196e-2 6.158344126808e-2 6.347674166510e-2 5.347964141163e-2 5.330986199040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016856636541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890739431019e-1 5.118866707416e-1 4.728770254007e-1 7.581620294505e-1 4.448499335785e-1 4.727435695067e-1 1.860884759797e-1 5.163350444672e-1 4.596775864310e-2 2.539412634243e-2 6.030512629948e-3 3.883302060813e-2 4.861452609049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015464089466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898810669408e-1 5.129019722017e-1 4.749952538210e-1 7.612669533546e-1 4.346742621822e-1 4.725045065991e-1 1.774671838405e-1 5.262566695294e-1 4.648752159878e-2 2.591047918068e-2 4.665983149956e-3 3.922818657687e-2 4.922405049027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980265334440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887990519425e-1 5.873585642631e-1 3.868811947195e-1 5.827723990152e-1 3.849280961959e-1 5.487307643473e-1 2.946742038268e-1 5.242194853877e-1 5.134784354475e-2 5.944979487276e-2 6.221389835296e-2 5.536610353706e-2 5.352393443403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014715972729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951329514317e-1 5.079438093667e-1 4.395510409950e-1 7.583197314087e-1 4.698761117113e-1 5.126014180931e-1 1.874734261572e-1 4.827782998812e-1 4.742141900562e-2 3.368195467201e-2 5.717547527741e-3 2.711683864026e-2 4.710142383875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011351049148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904980687566e-1 5.097351321026e-1 4.567190812914e-1 7.601512300920e-1 4.448604091472e-1 5.051117663267e-1 1.852022902144e-1 4.964937431556e-1 4.904011980953e-2 3.190669729143e-2 5.940390078698e-3 2.941169665033e-2 4.628042423129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995996352990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753528852497e-1 5.204155893190e-1 4.366673695894e-1 7.532993337057e-1 4.522937573029e-1 5.079823581538e-1 1.768576911200e-1 5.077725744673e-1 4.624776861454e-2 3.389985782315e-2 2.272101580675e-3 3.398571898786e-2 4.894934707595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995145761312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766531948293e-1 5.189808117833e-1 4.363310259884e-1 7.576345875457e-1 4.547081130625e-1 5.079063380663e-1 1.757406242679e-1 5.032394540244e-1 4.600643945755e-2 3.395321829827e-2 2.594864821147e-3 3.288702673317e-2 4.851006243386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016834402316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973371714472e-1 5.088909972710e-1 4.635133922700e-1 7.551641106701e-1 4.495380813080e-1 5.096739850324e-1 1.810616495700e-1 4.881580286977e-1 5.019216251363e-2 3.458442385135e-2 4.713167548101e-3 2.825013254340e-2 4.575709959359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035568432489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.086788854449e-1 5.056705186013e-1 4.663972661762e-1 7.601700686036e-1 4.928393857696e-1 5.018440722885e-1 1.811927398352e-1 4.571890411919e-1 4.927742360907e-2 3.016252234592e-2 1.126325054875e-2 2.488110448633e-2 4.600215358774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975733583430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888547680380e-1 5.901239648588e-1 3.896589584483e-1 5.690196883353e-1 3.964484557922e-1 5.204269028797e-1 2.851263104213e-1 5.577457246901e-1 5.287080121784e-2 5.062155897302e-2 6.370298360999e-2 6.216826232277e-2 4.896520384277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995424254759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958636235133e-1 5.855274461543e-1 3.934857569169e-1 5.858000645926e-1 3.998970437759e-1 5.098128093086e-1 2.938735058152e-1 5.464226587665e-1 5.704861616694e-2 5.888319892138e-2 5.865811712444e-2 6.174656960353e-2 4.840484409914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024702968716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999703401092e-1 5.075284668984e-1 4.641343650457e-1 7.534790292288e-1 4.592007550648e-1 5.035267816355e-1 1.835767300143e-1 4.880755090253e-1 4.961796987142e-2 3.380581774608e-2 4.912479790851e-3 2.980861819182e-2 4.706610609362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988374811585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972206863752e-1 5.824076653965e-1 3.969060992819e-1 5.971098762586e-1 3.801027199734e-1 5.384851790938e-1 2.931727267972e-1 5.242089262499e-1 5.198482433397e-2 5.708911691723e-2 5.627852797083e-2 5.867625064644e-2 5.473221228969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976198145617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853749434972e-1 5.908316507932e-1 3.863086495585e-1 5.499908636871e-1 4.113029469062e-1 5.458963642960e-1 3.055600267424e-1 5.159561481547e-1 4.710059079544e-2 6.302181969517e-2 6.918734812896e-2 5.249267539068e-2 5.317411797123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021590975028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005238986256e-1 5.048075546629e-1 4.706705246891e-1 7.601851045922e-1 4.522843010285e-1 4.736133663806e-1 1.855506591257e-1 5.108846032522e-1 4.599750840828e-2 2.607125666645e-2 6.285972549245e-3 3.574474356249e-2 4.897148148442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993626061160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774603481813e-1 5.181583065859e-1 4.558576107994e-1 7.519528285861e-1 4.418021159255e-1 4.946377188547e-1 1.822256054209e-1 5.064296977099e-1 4.764086585014e-2 3.079898700521e-2 3.790169520976e-3 3.632591233351e-2 4.654589438666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978176330048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870562142360e-1 5.907306297766e-1 3.818766807677e-1 5.657684275905e-1 4.147861170599e-1 5.491662480533e-1 2.903817737875e-1 5.190313794246e-1 4.723892905284e-2 6.150148276105e-2 6.584762344942e-2 5.073389708607e-2 5.405692700228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995249574055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004626916901e-1 5.810947641380e-1 4.004496899962e-1 5.920803779194e-1 3.920057493863e-1 5.342220124550e-1 2.953211647838e-1 5.181858640017e-1 5.133795026960e-2 5.775811386891e-2 5.952270055148e-2 5.864790601596e-2 5.416058897856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018908000215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003405633537e-1 5.045935744244e-1 4.951478603056e-1 7.501119472880e-1 4.496472528901e-1 4.494501319500e-1 1.943261027754e-1 5.144945522239e-1 4.507502249355e-2 2.420287886660e-2 8.357014342963e-3 3.570276310712e-2 4.745833619360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995754892452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835029856164e-1 5.166460730850e-1 4.494211857193e-1 7.527625689296e-1 4.487037492799e-1 4.972347102623e-1 1.790504926883e-1 5.050370685904e-1 4.696091411075e-2 3.201175158672e-2 3.508998781234e-3 3.372002554692e-2 4.719436825475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974577198876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.831229146297e-1 5.926411250336e-1 3.930431371206e-1 5.647600016030e-1 3.932110932916e-1 5.450270719008e-1 2.957517161530e-1 5.278205763981e-1 4.829537163737e-2 5.899121796652e-2 6.601650289487e-2 5.314337327353e-2 5.275309697326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029190887568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023065828990e-1 5.086595445888e-1 4.419095745122e-1 7.656322492713e-1 5.083030652049e-1 5.135548710130e-1 1.777691001138e-1 4.510618951840e-1 4.844338808390e-2 3.134300494840e-2 1.050536624177e-2 2.360098522295e-2 4.610126028368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993896011516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786024444327e-1 5.174723071568e-1 4.548448072101e-1 7.436124996566e-1 4.397668002229e-1 5.050001370059e-1 1.888401978941e-1 4.993227141234e-1 4.956555300586e-2 3.547578813603e-2 3.521946544282e-3 3.261456440083e-2 4.525625172670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990045019128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768872622074e-1 5.194692280192e-1 4.469314589119e-1 7.509179963478e-1 4.431203472956e-1 5.044441862868e-1 1.787021595867e-1 5.056944051761e-1 4.772744921659e-2 3.324465543539e-2 3.158330522699e-3 3.320496929250e-2 4.654257082983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035000212957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163622276835e-1 4.981372460615e-1 4.655536946837e-1 7.565904107648e-1 4.818946407012e-1 4.970416434571e-1 1.933536106258e-1 4.660882691932e-1 4.849640469038e-2 2.809790632749e-2 1.136039078264e-2 2.684669321520e-2 4.517707476989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984909970346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.812588453407e-1 5.894863214575e-1 3.931036053911e-1 5.787059393585e-1 3.913292684427e-1 5.391220076998e-1 3.051412418601e-1 5.174955746177e-1 5.065557504243e-2 6.195915900222e-2 6.104013261955e-2 5.968940036875e-2 5.592289914472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021014423028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028384359276e-1 5.044722596961e-1 4.760294389458e-1 7.537989606533e-1 4.548542311076e-1 4.678977910157e-1 1.893653580951e-1 5.094179056178e-1 4.570039628342e-2 2.581938384637e-2 6.726613166904e-3 3.559920369413e-2 4.849444497853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018192006483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976343560385e-1 5.060421111197e-1 4.682180599902e-1 7.539204269293e-1 4.493258462655e-1 4.910415379509e-1 1.944488826826e-1 4.952402026731e-1 4.800633342956e-2 3.041127683226e-2 6.891179199307e-3 3.114211202431e-2 4.586968134753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011648933059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909210782076e-1 5.098042992161e-1 4.577957434888e-1 7.541136878834e-1 4.468971599374e-1 4.973898238656e-1 1.940825261374e-1 4.970288600278e-1 4.805430294931e-2 3.108988700777e-2 6.907981974976e-3 3.117241831631e-2 4.639116404615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991606599184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934906036125e-1 5.825590422391e-1 3.900451829727e-1 5.909270104325e-1 3.972243095945e-1 4.863698429907e-1 2.969606547748e-1 5.658863138614e-1 5.471181409913e-2 5.264915487971e-2 6.355708411757e-2 6.530106483045e-2 5.192452077865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993662449173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029898803979e-1 5.789476329475e-1 3.998940616860e-1 5.902555970059e-1 4.030964023442e-1 4.790030919324e-1 2.979610433087e-1 5.567584421154e-1 5.445417213653e-2 5.125240657570e-2 6.423133887435e-2 6.446086601243e-2 5.035751383594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008958198089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903448959352e-1 5.110891745654e-1 4.563826881357e-1 7.532603364318e-1 4.452588963345e-1 5.004526934088e-1 1.925338247281e-1 4.951848985680e-1 4.878576418458e-2 3.257517533463e-2 6.200718704488e-3 3.077101589550e-2 4.611811586189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016683334737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900245300980e-1 5.114122226545e-1 4.652202863080e-1 7.609850211848e-1 4.427053511056e-1 4.806517703104e-1 1.824284521724e-1 5.208661785569e-1 4.642805740810e-2 2.628522352030e-2 4.698023121348e-3 3.596618630960e-2 4.901203198690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998682134840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755916674365e-1 5.203590024219e-1 4.330246168829e-1 7.558620568090e-1 4.470370425388e-1 5.113447231801e-1 1.792040429182e-1 5.084263158168e-1 4.717498806656e-2 3.415209574807e-2 2.365930345971e-3 3.550330960323e-2 4.863634307226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994449107122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759364518297e-1 5.204444223059e-1 4.446421996451e-1 7.507625870925e-1 4.430987058120e-1 5.015812783459e-1 1.811023557188e-1 5.095599850665e-1 4.669973064807e-2 3.381496733183e-2 3.293755235088e-3 3.497716740033e-2 4.853550068976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016165019323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945121600349e-1 5.089599582681e-1 4.659170688540e-1 7.625375748811e-1 4.441679424404e-1 4.797502491033e-1 1.801872082546e-1 5.182319992880e-1 4.617575517301e-2 2.651379789255e-2 4.696560257035e-3 3.562597688965e-2 4.888876798636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995154682225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731677514477e-1 5.216871390865e-1 4.452322077572e-1 7.518504777409e-1 4.411367551058e-1 5.103765557953e-1 1.784681953650e-1 5.078199025046e-1 4.847522832926e-2 3.431388455347e-2 2.231064966478e-3 3.348145095499e-2 4.691406861753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992705145483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754288817589e-1 5.201479072239e-1 4.462955537741e-1 7.521688995303e-1 4.355612157284e-1 5.033103227356e-1 1.784395007055e-1 5.162436069317e-1 4.759405009898e-2 3.311099784380e-2 2.389767977715e-3 3.438964359883e-2 4.762479757551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996851135483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777845647603e-1 5.181021299505e-1 4.463818866354e-1 7.617315114621e-1 4.420193958927e-1 5.034730910735e-1 1.740753527341e-1 5.087669974946e-1 4.705560055184e-2 3.304881725139e-2 1.836393177563e-3 3.501346227072e-2 4.756193222810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998105359013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797748140757e-1 5.177091599483e-1 4.446866606956e-1 7.620476648916e-1 4.435899427854e-1 5.067018409641e-1 1.720000700591e-1 5.081072666153e-1 4.699692480168e-2 3.286797307972e-2 1.679877694428e-3 3.425653636536e-2 4.768662703682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020665449806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953981811257e-1 5.082657430411e-1 4.659965133332e-1 7.621601765102e-1 4.497466293472e-1 5.036270388929e-1 1.802474248347e-1 4.903093220802e-1 5.014911912108e-2 3.499664534844e-2 4.988526304935e-3 2.883114925291e-2 4.594898061376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993054023068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738869347267e-1 5.201477016498e-1 4.364010235077e-1 7.523647666218e-1 4.508542579615e-1 5.118192770515e-1 1.818520870899e-1 5.004683415395e-1 4.729627980794e-2 3.551893678939e-2 2.911851811904e-3 3.205063331918e-2 4.748193119158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017138686482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978279324782e-1 5.066253491353e-1 4.541975568385e-1 7.481884512796e-1 4.799991031712e-1 5.068266330399e-1 1.926890103929e-1 4.694538494980e-1 4.751466734088e-2 3.227223034469e-2 7.455822676796e-3 2.813188430422e-2 4.595619598181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998034151772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.036453609137e-1 5.789006029575e-1 3.967088142721e-1 6.027905571923e-1 3.941946848496e-1 5.079329631081e-1 2.918948101168e-1 5.407159762343e-1 5.847073512345e-2 6.156747240395e-2 5.612441021155e-2 5.590737623766e-2 4.918038815128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019318347828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906389253520e-1 5.132556024822e-1 4.696560018421e-1 7.521753790082e-1 4.683424385611e-1 4.954610187316e-1 1.878996454706e-1 4.792688484215e-1 4.818766002120e-2 3.352518638235e-2 7.318495078167e-3 2.698689963456e-2 4.660224684268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977536184095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888232229779e-1 5.900101871488e-1 4.155902468476e-1 5.540481458107e-1 3.885458331100e-1 5.072651687795e-1 2.971885893046e-1 5.566579617302e-1 5.184508677301e-2 4.796711387192e-2 6.872745228171e-2 6.444912740979e-2 4.641804804871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992686966839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990022018559e-1 5.814381475673e-1 3.918786638134e-1 6.016282233162e-1 3.932206133809e-1 5.147683619816e-1 2.901085602352e-1 5.411006919022e-1 5.886861551550e-2 6.249691043662e-2 5.447274141468e-2 5.454972685729e-2 4.915350856245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016979741790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979468572936e-1 5.059121872680e-1 4.548723822755e-1 7.511183684857e-1 4.831925435196e-1 5.064591844771e-1 1.917031755968e-1 4.648280083046e-1 4.752703215047e-2 3.310542191894e-2 7.659071019200e-3 2.723836111689e-2 4.541714836404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994030165655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826065601132e-1 5.168335091957e-1 4.507839032521e-1 7.602015825046e-1 4.429778536736e-1 5.002628847556e-1 1.722946480568e-1 5.072264707881e-1 4.723940634137e-2 3.161678233597e-2 2.291202193320e-3 3.243262769997e-2 4.726273474475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991532924366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768178986952e-1 5.192728057562e-1 4.379349310496e-1 7.502039179771e-1 4.487865811237e-1 5.075019523054e-1 1.821294638041e-1 5.048561179815e-1 4.607438268216e-2 3.292252940032e-2 2.967101067722e-3 3.331962874476e-2 4.874561377800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995328097429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798160131476e-1 5.187864091746e-1 4.411012277902e-1 7.501403189556e-1 4.548264290572e-1 5.049040921911e-1 1.797616530175e-1 5.018989312426e-1 4.579103969007e-2 3.322806725052e-2 3.526460433239e-3 3.300645731107e-2 4.854099816813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994379999214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777518568462e-1 5.186359144250e-1 4.488887247399e-1 7.552715080019e-1 4.385072441464e-1 5.071968490560e-1 1.769351566266e-1 5.065249343144e-1 4.821650523614e-2 3.345016419929e-2 2.661089689227e-3 3.355318603234e-2 4.678686590050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994456708473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823115622939e-1 5.167222299524e-1 4.479326875056e-1 7.610020489988e-1 4.470912421933e-1 4.996355579326e-1 1.721070702660e-1 5.061134502299e-1 4.660091157323e-2 3.250505354183e-2 2.138528017509e-3 3.252329607309e-2 4.777306989452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995795177563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814127960441e-1 5.172156029503e-1 4.446915919255e-1 7.598571344229e-1 4.483797276318e-1 5.071373220085e-1 1.728949735845e-1 5.032942693334e-1 4.738765123611e-2 3.223584427350e-2 1.847468614019e-3 3.223531173439e-2 4.720548380410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994898461387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791999999372e-1 5.176263522033e-1 4.491387038488e-1 7.539401026056e-1 4.461444674971e-1 5.025547066616e-1 1.800403040458e-1 5.026981996836e-1 4.767019280925e-2 3.239821506373e-2 3.088862959396e-3 3.373068233317e-2 4.666767173831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019234716545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997652405113e-1 5.061848621048e-1 4.788442560055e-1 7.522972932076e-1 4.490632238594e-1 4.668637807747e-1 1.884049999605e-1 5.153110555282e-1 4.555470951377e-2 2.514376654607e-2 6.488491799835e-3 3.660949296279e-2 4.870354377089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996247301422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767799708869e-1 5.195398274689e-1 4.433012617327e-1 7.538880294039e-1 4.472810056836e-1 5.075249494765e-1 1.790543835582e-1 5.039002364121e-1 4.826004000381e-2 3.368514257310e-2 2.627136048582e-3 3.371192743044e-2 4.669339074336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995009514848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802626188452e-1 5.174628996564e-1 4.503886526221e-1 7.559475114968e-1 4.418103023536e-1 5.018783392050e-1 1.778452610721e-1 5.053190395378e-1 4.791324697323e-2 3.337118694188e-2 2.906870768072e-3 3.322373348736e-2 4.667985188808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019689853703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007610452314e-1 5.062452292062e-1 4.543318772175e-1 7.554207528618e-1 4.794990731325e-1 4.988929389380e-1 1.862637958874e-1 4.766898234002e-1 4.703671199297e-2 3.268911604374e-2 6.343883314613e-3 2.863082985442e-2 4.688477662234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996130079521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944837556682e-1 5.845657274518e-1 3.915602538325e-1 5.919995643458e-1 4.052902232727e-1 5.363036433101e-1 2.935215218305e-1 5.132491668310e-1 4.981308839935e-2 6.338058402732e-2 5.730619085716e-2 5.795360802850e-2 5.670275166566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997165826610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751486001007e-1 5.202587655121e-1 4.503339004280e-1 7.580944706948e-1 4.425015451204e-1 4.984446792225e-1 1.797835390948e-1 5.061353001156e-1 4.769327037503e-2 3.415439761534e-2 2.282645448781e-3 3.509985650922e-2 4.723485637310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009508054291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864662857329e-1 5.148988227335e-1 4.765799807253e-1 7.546057881619e-1 4.436103572168e-1 4.661589435965e-1 1.850082552283e-1 5.204592367951e-1 4.570545505824e-2 2.493900143169e-2 6.481183213497e-3 3.566473181241e-2 4.893001258470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971862264275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944329689436e-1 5.880408362509e-1 3.996882613117e-1 5.691713834128e-1 3.870977711688e-1 5.450598882636e-1 2.842094397472e-1 5.276984356296e-1 4.990303050667e-2 5.532115085673e-2 6.506581208996e-2 5.588332015420e-2 5.028996593951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037494402954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147848372960e-1 4.979038755662e-1 4.733371240801e-1 7.725077297282e-1 4.711398784267e-1 4.707509029852e-1 1.813013494658e-1 4.954071784578e-1 4.644747220287e-2 2.668750783257e-2 9.223188820730e-3 2.955892207368e-2 4.844443601783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022049396178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929821179285e-1 5.103823949260e-1 4.474654102118e-1 7.675417378357e-1 4.697380003523e-1 5.020876427950e-1 1.767914686267e-1 4.890194403169e-1 4.727741385637e-2 3.677963142076e-2 5.009321774903e-3 2.885390545254e-2 4.812091068023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005827798703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832272076321e-1 5.140261407151e-1 4.451987623085e-1 7.726713469370e-1 4.535866662407e-1 5.000288572927e-1 1.725261571844e-1 4.988029952854e-1 4.644921966070e-2 3.421891427395e-2 1.807649386750e-3 3.565400950921e-2 4.762987227638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999803841212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780160905073e-1 5.174812910788e-1 4.475938311387e-1 7.514319770014e-1 4.509585375603e-1 4.985539993127e-1 1.835496506954e-1 5.038367068768e-1 4.681076387508e-2 3.489475621937e-2 2.904456651656e-3 3.611999001678e-2 4.765179027786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993785301575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762960566648e-1 5.201010628301e-1 4.457630018275e-1 7.503332434949e-1 4.421897614761e-1 5.101853693379e-1 1.801934392167e-1 5.025784422071e-1 4.913085924719e-2 3.377227869803e-2 2.483347165277e-3 3.453369508823e-2 4.622474432103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982849589052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893174044831e-1 5.867297955038e-1 3.867426301110e-1 5.894708921222e-1 3.898358785177e-1 5.472065727057e-1 2.888241091656e-1 5.232364296793e-1 5.042578292152e-2 6.069424740765e-2 5.944404125765e-2 5.650901938114e-2 5.441278579583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981749450638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909636686145e-1 5.873685064556e-1 3.877131451240e-1 5.791148351524e-1 3.932797144255e-1 5.488912291530e-1 2.909477795814e-1 5.218442604972e-1 5.036129799016e-2 5.972990904138e-2 6.399355914942e-2 5.538916480136e-2 5.215238065252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013994310724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904827073951e-1 5.123408836417e-1 4.697868979043e-1 7.613550897812e-1 4.422341612324e-1 4.730771976507e-1 1.809423995772e-1 5.222384622470e-1 4.639890232755e-2 2.561642609125e-2 5.117764506466e-3 3.535305557614e-2 4.905036279266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996843254223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771204056682e-1 5.187939485582e-1 4.465530615704e-1 7.532188319495e-1 4.444563374241e-1 5.064828972110e-1 1.792786942665e-1 5.063488483218e-1 4.798550557586e-2 3.337535776816e-2 2.414029079640e-3 3.402095363000e-2 4.679438319950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997450900760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784929442223e-1 5.184786278634e-1 4.411649173602e-1 7.584139058516e-1 4.441673228003e-1 5.085242494189e-1 1.759749863854e-1 5.085028317735e-1 4.721035676101e-2 3.314020346429e-2 1.855008974001e-3 3.351950425010e-2 4.800604163460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013005670836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907903861303e-1 5.108872267430e-1 4.403557178028e-1 7.566095562163e-1 4.701007000130e-1 5.142984140736e-1 1.837517965357e-1 4.846966434745e-1 4.792491010340e-2 3.351001274546e-2 5.138717365580e-3 2.781743493865e-2 4.712415469366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994742841432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770720163036e-1 5.195463839783e-1 4.476513661125e-1 7.533436977612e-1 4.405100827839e-1 5.094873329071e-1 1.771003175973e-1 5.052544202912e-1 4.858225974926e-2 3.382034904179e-2 2.490115017231e-3 3.338801664155e-2 4.649648324726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993612429512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801006493885e-1 5.183382208156e-1 4.395312178671e-1 7.514531689603e-1 4.501764468568e-1 5.053298038489e-1 1.787364681020e-1 5.059813975420e-1 4.575724115232e-2 3.318320101231e-2 3.082331208143e-3 3.300729044831e-2 4.893499230937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978872677017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911881904146e-1 5.861040069402e-1 4.214772820177e-1 5.598576309322e-1 3.907140860000e-1 4.980125568277e-1 2.963628949125e-1 5.570037423394e-1 5.173630777211e-2 4.731094949178e-2 6.867250951420e-2 6.336694737414e-2 4.706557248085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017284767775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930324872818e-1 5.107676529137e-1 4.615535349581e-1 7.516390466420e-1 4.649588286460e-1 5.016768555690e-1 1.876992359159e-1 4.840619166151e-1 4.758398106365e-2 3.223752841966e-2 7.022371878109e-3 2.836919718298e-2 4.668213068889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997976860169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753385584732e-1 5.198876147914e-1 4.434391755462e-1 7.588302373464e-1 4.438347047280e-1 5.077265660002e-1 1.758173899747e-1 5.086660991468e-1 4.769685885770e-2 3.477480325022e-2 1.709987678323e-3 3.266331128623e-2 4.759155309009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001530108840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803069657338e-1 5.160923475675e-1 4.477248484063e-1 7.645411917159e-1 4.431056825865e-1 5.054214886662e-1 1.759600528065e-1 5.036528611312e-1 4.818591562369e-2 3.541307252125e-2 2.075065542389e-3 3.277100094531e-2 4.627961559332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996424531552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773178855248e-1 5.185259101586e-1 4.390217656727e-1 7.549620836940e-1 4.509065449845e-1 5.114181953491e-1 1.789636086897e-1 4.994207131753e-1 4.762062918596e-2 3.594272820084e-2 2.713239129720e-3 3.256583392798e-2 4.704539385891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018370603906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955558441999e-1 5.070988335056e-1 4.644560845320e-1 7.664178201665e-1 4.489499587826e-1 5.029964024398e-1 1.802953249268e-1 4.891323846013e-1 4.947881645891e-2 3.351658486026e-2 5.667536008382e-3 2.926177530344e-2 4.554323812026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002858233340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820778725775e-1 5.163787756653e-1 4.505681552789e-1 7.611298640140e-1 4.413052076692e-1 5.087371923709e-1 1.738305415409e-1 5.025538862241e-1 4.949581400480e-2 3.667145501644e-2 1.946927316590e-3 3.280957283085e-2 4.535296883051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998244648581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766807644920e-1 5.191904641864e-1 4.452789556301e-1 7.606161806227e-1 4.490463320868e-1 5.034954940305e-1 1.733134034694e-1 5.055732289123e-1 4.715840810859e-2 3.592390407404e-2 1.802798143925e-3 3.253835274527e-2 4.762636207851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013698646765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924163671502e-1 5.102807001837e-1 4.430871924688e-1 7.510238354038e-1 4.734447328406e-1 5.115088205474e-1 1.871137316184e-1 4.824919455304e-1 4.765588204322e-2 3.376660210417e-2 6.144451407158e-3 2.758861462984e-2 4.717577083716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998685098502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800567891724e-1 5.173822548625e-1 4.407251969310e-1 7.604756777139e-1 4.456285139760e-1 5.076047504136e-1 1.749633354457e-1 5.076547627515e-1 4.685135926730e-2 3.362244676702e-2 1.862297405082e-3 3.365033774411e-2 4.820737605145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997288319698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799405779259e-1 5.173387991918e-1 4.422935249333e-1 7.614219993875e-1 4.465269713548e-1 5.063347171342e-1 1.729970869529e-1 5.072095568768e-1 4.709032245958e-2 3.348212486170e-2 1.724431775801e-3 3.321090553600e-2 4.771730130761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998529809601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801322721560e-1 5.172993559041e-1 4.439753494836e-1 7.588444955722e-1 4.421195730874e-1 5.067939482994e-1 1.765193156489e-1 5.089494113673e-1 4.781855600094e-2 3.263753294306e-2 2.065617208443e-3 3.420700036348e-2 4.716738156580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988191991551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906536059563e-1 5.860760424142e-1 4.009545523313e-1 5.886236148763e-1 3.868771534250e-1 5.376332343637e-1 2.927186315742e-1 5.222221847712e-1 5.078305178208e-2 5.924616561910e-2 5.962906439679e-2 5.907244790815e-2 5.370224213275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977001061874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885248450664e-1 5.872337345634e-1 3.830512365291e-1 5.773500346081e-1 4.000463498810e-1 5.507610858735e-1 2.905568292087e-1 5.209733612259e-1 4.863604200826e-2 6.098237002937e-2 6.383276436780e-2 5.220196314292e-2 5.285044536905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016541487029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937894234973e-1 5.087229204722e-1 4.650644563129e-1 7.643744715314e-1 4.473910212029e-1 4.785388772282e-1 1.800481821260e-1 5.175160199844e-1 4.646208938350e-2 2.649331126354e-2 4.694487304298e-3 3.437937425722e-2 4.906685246480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995253935406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753350244997e-1 5.198558313651e-1 4.488234782551e-1 7.529923980426e-1 4.408057033021e-1 5.024956145152e-1 1.785170598553e-1 5.095435948419e-1 4.779160956434e-2 3.522578625107e-2 2.206699939702e-3 3.456799038358e-2 4.709314458978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022841038722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004497384044e-1 5.058785855037e-1 4.598841262435e-1 7.654676790529e-1 4.561035670990e-1 4.822831919832e-1 1.761282829601e-1 5.126002047111e-1 4.638624983808e-2 2.711699036550e-2 3.382250108428e-3 3.698539834546e-2 5.017477410686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015829912665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972068061472e-1 5.082158067966e-1 4.414559730893e-1 7.620531237055e-1 4.686647644173e-1 5.119815103347e-1 1.780889281043e-1 4.856283725699e-1 4.857273571220e-2 3.358247305656e-2 4.004713867509e-3 2.922286580593e-2 4.715183905789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998197927468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793186655434e-1 5.174528964555e-1 4.497222715813e-1 7.618880389716e-1 4.408869425806e-1 5.051372641815e-1 1.763665478595e-1 5.035833865881e-1 4.846612071062e-2 3.404255957088e-2 2.372019662701e-3 3.282974969419e-2 4.613146406819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998308788196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799996560079e-1 5.173726092963e-1 4.408210901408e-1 7.630788129747e-1 4.499212121777e-1 5.051714239365e-1 1.719764491679e-1 5.063414701505e-1 4.681433917750e-2 3.458078814139e-2 1.786299299820e-3 3.248447792010e-2 4.796015980530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984621009619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840619513785e-1 5.885172685929e-1 4.003419445016e-1 5.832003241979e-1 3.855124778898e-1 5.370455278496e-1 2.986907113540e-1 5.222137519251e-1 5.110206139707e-2 6.021307664889e-2 6.087482557031e-2 5.907795349925e-2 5.376913481372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013229280720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958261568735e-1 5.087054731675e-1 4.494371084898e-1 7.545390746700e-1 4.670788962445e-1 5.038489126547e-1 1.830956096899e-1 4.882576323410e-1 4.739261036157e-2 3.267649104540e-2 5.172081841316e-3 2.962038173094e-2 4.757885161035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992353066196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774894028542e-1 5.194841401676e-1 4.428025501575e-1 7.536356561775e-1 4.445617014120e-1 5.074084018130e-1 1.784048683286e-1 5.053880127460e-1 4.796512493959e-2 3.306949761299e-2 2.619589440232e-3 3.264042147370e-2 4.688369907261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992623633261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768735342611e-1 5.188232664817e-1 4.504784502639e-1 7.531870327121e-1 4.374257500702e-1 5.012981799362e-1 1.802691711843e-1 5.112135787232e-1 4.776447994356e-2 3.226672670975e-2 2.769809525615e-3 3.344346366413e-2 4.681018978557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015497251870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956867117135e-1 5.084904887192e-1 4.438922954818e-1 7.511090978036e-1 4.743850232465e-1 5.100877716369e-1 1.882858761894e-1 4.817648128848e-1 4.747151098818e-2 3.347521818827e-2 6.528505965377e-3 2.727321624015e-2 4.704672281204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976678135087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866021882171e-1 5.877839580717e-1 3.840699339981e-1 5.720999665920e-1 4.034838430325e-1 5.488796622280e-1 2.962280406862e-1 5.180060386555e-1 4.885126842457e-2 6.088685337542e-2 6.495283892798e-2 5.276669343656e-2 5.206684944112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015903832519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933807703479e-1 5.097256116172e-1 4.677940766016e-1 7.592580234331e-1 4.454497574197e-1 4.783118613341e-1 1.806039075200e-1 5.192808455601e-1 4.650301001708e-2 2.625511474398e-2 5.020513870215e-3 3.552070669379e-2 4.879963336013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997141243643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790061730901e-1 5.184506136531e-1 4.440762055742e-1 7.567040059862e-1 4.418615403195e-1 5.068582404605e-1 1.780909561553e-1 5.058907396518e-1 4.822679174540e-2 3.357045390412e-2 2.421810403569e-3 3.491503629099e-2 4.706867640819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993946734248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774288856406e-1 5.191063334382e-1 4.431283989269e-1 7.578530191543e-1 4.437476244387e-1 5.096612628074e-1 1.737656695783e-1 5.074159882511e-1 4.767376388772e-2 3.243046995979e-2 1.855891180810e-3 3.264012159014e-2 4.723930539397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998709255481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796396100475e-1 5.173698777252e-1 4.447805870254e-1 7.576702830701e-1 4.438930150938e-1 5.048371610861e-1 1.783576183571e-1 5.082098788373e-1 4.699435447612e-2 3.304922770605e-2 2.459497432979e-3 3.358580054491e-2 4.786234407843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999505179859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803569040339e-1 5.168162442963e-1 4.531979894019e-1 7.570585776651e-1 4.419725615336e-1 4.979612427379e-1 1.780757616223e-1 5.083789582078e-1 4.741751338109e-2 3.308819504691e-2 2.957615912418e-3 3.504080089419e-2 4.718281512590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018480912873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953176637900e-1 5.081513259029e-1 4.757722775097e-1 7.541946179582e-1 4.468036435872e-1 4.703363059739e-1 1.862571522148e-1 5.194499760234e-1 4.578558569295e-2 2.574153317324e-2 6.138402440454e-3 3.594566377127e-2 4.858676483460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994545591296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787315597760e-1 5.188953113365e-1 4.396221822908e-1 7.503320410964e-1 4.476172668158e-1 5.056472051499e-1 1.793876891148e-1 5.088567629226e-1 4.628643695148e-2 3.304021725904e-2 2.788600981160e-3 3.428590606975e-2 4.905441153186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995030823979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792249499812e-1 5.181785531188e-1 4.458443148186e-1 7.596734526024e-1 4.425850115494e-1 5.077100574248e-1 1.721287192935e-1 5.076778753211e-1 4.790840736737e-2 3.239110573590e-2 1.851895110904e-3 3.290789801654e-2 4.694858363856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998284717514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802558728482e-1 5.167204366229e-1 4.506921305419e-1 7.588520239740e-1 4.453132419535e-1 5.025518814214e-1 1.765314194694e-1 5.036412712752e-1 4.779294219368e-2 3.239146646840e-2 2.562404641232e-3 3.445678543666e-2 4.652284066739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997466103736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807906812972e-1 5.172632251120e-1 4.426270882098e-1 7.608944528212e-1 4.442891443642e-1 5.065910162977e-1 1.739596393196e-1 5.084526643073e-1 4.740046675688e-2 3.244941518014e-2 2.277595016153e-3 3.301268328867e-2 4.745803176517e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993355365515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207127653733e0 4.051104110396e-1 1.168866270664e0 1.137583730497e0 1.873466661834e0 1.455884455431e-1 7.644180324189e-2 -6.873760646800e-2 5.174777235137e-3 1.697762885075e-2 1.258423279108e-2 9.635752598456e-3 3.535603955285e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987833245446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204040500214e0 4.064321948302e-1 1.691578863555e0 1.130589070802e0 1.352325968735e0 -1.230575627019e-2 7.531950504273e-2 9.227248843094e-2 3.922869407078e-3 1.135390250944e-2 1.272911007057e-2 1.489220143822e-2 4.682326680921e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983095158517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200949286040e0 4.087317261119e-1 1.692828208350e0 1.125839275958e0 1.349713840004e0 -1.135372705162e-2 7.560748048221e-2 9.331364999976e-2 3.819421746290e-3 1.144469465784e-2 1.271649478892e-2 1.496761774854e-2 4.517189681548e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000219875484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219577432525e0 3.981958557047e-1 1.179609527652e0 1.139211651287e0 1.874930924130e0 1.365908520824e-1 7.547401660677e-2 -7.072988451110e-2 5.174876559635e-3 1.696916954859e-2 1.215837013938e-2 9.618676223012e-3 3.438407536214e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994654606434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225091667216e0 3.951310905896e-1 1.690266559332e0 1.140622721944e0 1.349574923560e0 -1.384946846832e-2 7.394771756298e-2 8.697223539583e-2 4.024218496237e-3 1.107487119278e-2 1.244761212015e-2 1.459835412991e-2 4.752103363935e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989149078069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208889224867e0 4.035450783374e-1 1.695359396180e0 1.125984805440e0 1.349784516040e0 -1.226295850312e-2 7.606048038673e-2 9.396956879089e-2 4.144093816719e-3 1.122484549242e-2 1.286149574578e-2 1.479300877001e-2 4.795522705294e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994933670263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227622813674e0 3.945999814462e-1 1.172869424309e0 1.137130178613e0 1.870125048369e0 1.388434708243e-1 7.472859480629e-2 -6.780673361274e-2 4.894041657049e-3 1.666693872939e-2 1.248765805492e-2 9.171252698556e-3 3.601000692552e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995198822066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221669190257e0 3.989983180022e-1 1.658100989250e0 1.124732076230e0 1.398186846268e0 -5.205350561547e-3 7.601564940297e-2 7.481054844626e-2 3.748242905675e-3 1.147145407291e-2 1.233580672707e-2 1.547294367890e-2 4.862107386274e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955830282790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167511956357e0 4.273222045740e-1 1.135947611589e0 1.109512628997e0 1.841676304470e0 1.830972324857e-1 8.680388859607e-2 -4.716648073829e-2 5.343596407255e-3 1.733263926440e-2 1.478865023822e-2 9.545227786528e-3 4.114822763701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988299464526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211366394396e0 4.043465718507e-1 1.665198697010e0 1.118791414060e0 1.383522130880e0 -5.166583581365e-3 8.015001611767e-2 8.170140879576e-2 3.862336734474e-3 1.158040538298e-2 1.240061949318e-2 1.570760303092e-2 4.838450355251e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980023795644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203082506343e0 4.086754422860e-1 1.683420831999e0 1.114719616251e0 1.366099047500e0 -8.070519866772e-3 7.763804333400e-2 8.703370891058e-2 3.719859781247e-3 1.145376950155e-2 1.254568840387e-2 1.523160885231e-2 4.474192347761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978654971932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193979631094e0 4.125352926236e-1 1.699183430288e0 1.115105472995e0 1.339044817366e0 -1.000237704454e-2 7.869062133195e-2 1.017336784278e-1 4.067982940970e-3 1.135661423722e-2 1.314291540296e-2 1.505774618363e-2 4.759146085474e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972457072374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193023051240e0 4.140642556339e-1 1.684914613099e0 1.110350721283e0 1.344958710695e0 -6.574676783313e-3 8.061492030159e-2 1.025131854156e-1 4.121952280984e-3 1.146588836370e-2 1.308341522973e-2 1.513788954035e-2 4.783146074058e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970987839682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186336235965e0 4.170862657069e-1 1.681538549174e0 1.108362594467e0 1.347400836971e0 -3.262483376638e-3 8.066501670247e-2 1.039445343916e-1 4.049070862009e-3 1.146128549382e-2 1.346550481103e-2 1.511027289101e-2 4.830155622796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001192040037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234987399105e0 3.902691611895e-1 1.694570096371e0 1.138852749702e0 1.359969244180e0 -1.656721015484e-2 7.243713937424e-2 8.038750403004e-2 3.821904848515e-3 1.102958125493e-2 1.224465670436e-2 1.453937958124e-2 4.650433851012e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985760575398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212285646443e0 4.022420422243e-1 1.168733168150e0 1.127259013542e0 1.857895725551e0 1.517530464489e-1 7.779273716097e-2 -6.036350144766e-2 5.223766084245e-3 1.664752731367e-2 1.316543515110e-2 9.210074733755e-3 3.915894041055e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988666628429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215262100740e0 4.006760696349e-1 1.178394312075e0 1.126127501804e0 1.860089729622e0 1.487531798180e-1 7.539762876638e-2 -6.384425287052e-2 5.155313198151e-3 1.649591829269e-2 1.310662677518e-2 9.238833333216e-3 3.813667240707e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970811672850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185934011855e0 4.172378167909e-1 1.681200431169e0 1.118261363690e0 1.338026229319e0 -2.655420985617e-3 7.961292161455e-2 1.043257173166e-1 4.143465537673e-3 1.151168941207e-2 1.335926861557e-2 1.511129342531e-2 4.742885089049e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.492078061178e-2" y3="-2.437276062756e-2" z3="6.334954973058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189072735891e0" y3="6.847240145274e-1" z3="-1.160463157935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168150910627e0" y3="2.127326004743e0" z3="-2.677963823827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.836988910028e-2" y3="2.883706996501e0" z3="6.749331632922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514628901827e0" y3="-9.335259722867e-3" z3="1.202177391679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271989960146e0" y3="6.818780246715e-1" z3="-1.770126719709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274945124527e0" y3="2.182100034844e0" z3="-1.143594223996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511168549213e0" y3="2.864031870776e0" z3="2.107421657444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948076684157e0" y3="1.264383656292e-2" z3="1.123036659571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707785082499e0" y3="7.163946369735e-1" z3="8.757585226313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683322010485e0" y3="2.141145322903e0" z3="1.015901874126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902849276987e0" y3="2.885748588034e0" z3="-1.126394275123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375260389241e0" y3="-1.810067200294e-2" z3="1.964758171468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177579857951e0" y3="6.888830436782e-1" z3="-1.200467788179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200105028648e0" y3="2.136963038039e0" z3="-2.491729640630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395775695317e0" y3="2.874886672718e0" z3="9.538864419185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877114821801e0" y3="-1.543099215535e-2" z3="1.205953194660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638775775225e0" y3="6.822574247871e-1" z3="-1.935369536998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648383933912e0" y3="2.183899146330e0" z3="-6.526228339458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868938600578e0" y3="2.856392787928e0" z3="3.131579727967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229745276979e1" y3="-1.184798496609e-2" z3="2.167285066263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106101307720e1" y3="7.002755241111e-1" z3="2.086065010295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106608318444e1" y3="2.142172419354e0" z3="2.865037855677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227371387562e1" y3="2.864883229274e0" z3="2.911550028723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471794275403e1" y3="9.539256425165e-3" z3="1.030707231541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351205149630e1" y3="6.882315458121e-1" z3="1.224413774793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348226238446e1" y3="2.142729136958e0" z3="-7.931849352734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475424061779e1" y3="2.895973851534e0" z3="-8.824188808308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724742638890e1" y3="-1.886201947996e-2" z3="-2.501831064930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594649306343e1" y3="7.401407437065e-1" z3="-2.937943102092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599777968101e1" y3="2.160409818767e0" z3="6.129456682978e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719390256514e1" y3="2.829284587561e0" z3="1.147066434136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969678485206e1" y3="1.207169276698e-2" z3="8.011239573132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846597972820e1" y3="7.342045121496e-1" z3="-5.129295638825e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429850445e1" y3="2.104217134336e0" z3="3.470334189485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964650638112e1" y3="2.861875936727e0" z3="-1.707238199206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296374683577e-2" y3="4.247873341154e0" z3="2.659299857595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234417298892e0" y3="4.960967207708e0" z3="2.721647109766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225958343100e0" y3="6.388533663572e0" z3="3.457771941786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.814673498843e-3" y3="7.093926470235e0" z3="3.656879480161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494007979121e0" y3="4.278621522509e0" z3="3.642790160774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250307631517e0" y3="4.982264425215e0" z3="3.801422994273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240143630385e0" y3="6.379595587362e0" z3="4.015513866041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471338395176e0" y3="7.116916165626e0" z3="3.317584423630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932516381440e0" y3="4.292686575237e0" z3="2.501163886881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715790783166e0" y3="4.989950997025e0" z3="3.836866601071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724866503313e0" y3="6.408705212984e0" z3="3.125067773767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925661235763e0" y3="7.078462540926e0" z3="8.298005007216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384227583973e0" y3="4.248251953733e0" z3="2.708268187337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148883559300e0" y3="4.969320448550e0" z3="2.708501239670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163594880741e0" y3="6.389335599838e0" z3="1.770762887839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387512807289e0" y3="7.058758306882e0" z3="5.942075263176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847602956165e0" y3="4.264067988470e0" z3="4.381823208810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614192391030e0" y3="4.965460473838e0" z3="3.725884357499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610456881913e0" y3="6.367656841421e0" z3="2.328432920064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844959587196e0" y3="7.059619988594e0" z3="1.754238706653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229135789494e1" y3="4.264195735064e0" z3="4.070360587449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107254414161e1" y3="4.979772386365e0" z3="4.806672691427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105392056807e1" y3="6.395184171697e0" z3="3.696464984975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229872022131e1" y3="7.120800338054e0" z3="3.229975725435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475133708881e1" y3="4.305301507642e0" z3="2.593462627917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353383419534e1" y3="4.989355965875e0" z3="3.828386053162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353311475696e1" y3="6.398771925999e0" z3="4.196123252997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476401480129e1" y3="7.101868874440e0" z3="3.471464253369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721774587324e1" y3="4.264833899668e0" z3="1.788204493472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598077814767e1" y3="4.985774726239e0" z3="2.479641368792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596983629704e1" y3="6.386660622916e0" z3="2.550247434524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717414783147e1" y3="7.118555237871e0" z3="-9.463888495375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967337671831e1" y3="4.272244768173e0" z3="1.683002158038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843055149583e1" y3="4.938580515722e0" z3="1.761719123848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846963908767e1" y3="6.368697258974e0" z3="-9.525976321120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968585889144e1" y3="7.105541296634e0" z3="1.933265108477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.837419773583e-2" y3="8.487370381287e0" z3="2.224197160800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227650812320e0" y3="9.211670836793e0" z3="2.242036800272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225694539443e0" y3="1.064730289628e1" z3="2.068942899186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.345383853961e-2" y3="1.137446857175e1" z3="1.008664585243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450654044860e0" y3="8.481476783828e0" z3="1.679334336080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211980282352e0" y3="9.180157400738e0" z3="-7.016741346408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236011235324e0" y3="1.066139645277e1" z3="-1.558504074052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497800704446e0" y3="1.136292350057e1" z3="1.448189504362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903439694475e0" y3="8.482993149692e0" z3="-3.264473884780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644231322763e0" y3="9.230140451816e0" z3="-1.964819249379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694799675130e0" y3="1.066424707354e1" z3="1.107015551575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919673547878e0" y3="1.134507726752e1" z3="2.573867984060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414867719532e0" y3="8.491691901443e0" z3="-2.219376542833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158356494007e0" y3="9.260617063120e0" z3="-3.291769572946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154718771019e0" y3="1.065878087244e1" z3="1.065878681550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365660943979e0" y3="1.132888480475e1" z3="2.656249987830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835392388000e0" y3="8.478134622370e0" z3="-1.774706571186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622004793473e0" y3="9.234367045518e0" z3="7.048320155731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613374581574e0" y3="1.060644441019e1" z3="1.903742413353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858904025267e0" y3="1.132406957427e1" z3="2.313393876561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231939175799e1" y3="8.468568632138e0" z3="3.514526884879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110880756028e1" y3="9.223401747453e0" z3="-2.707772748637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108421316142e1" y3="1.065650345188e1" z3="5.146089992398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228865054586e1" y3="1.135440030488e1" z3="1.324272686459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479316829622e1" y3="8.503706867257e0" z3="1.267408415193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356076306046e1" y3="9.152788700412e0" z3="-2.121372829327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353907306083e1" y3="1.069513352344e1" z3="-2.068967427840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477830011129e1" y3="1.138374960141e1" z3="7.165791985922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721295390232e1" y3="8.552047812049e0" z3="1.430670685723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598550278217e1" y3="9.235250848411e0" z3="1.157465742604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598683823131e1" y3="1.066374045623e1" z3="7.555102296254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722791016533e1" y3="1.133676529541e1" z3="1.409746528910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966262889224e1" y3="8.505201282921e0" z3="2.169785485755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842797628192e1" y3="9.221621300786e0" z3="2.126122657732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843176307602e1" y3="1.064816616207e1" z3="2.524308009058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967552422016e1" y3="1.135614482617e1" z3="2.640715110664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.354380167858e-4" y3="1.275055315158e1" z3="8.048056256261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200714684227e0" y3="1.348906475072e1" z3="1.821735446972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219658462515e0" y3="1.488812593636e1" z3="5.165669224612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.645502104509e-3" y3="1.561106969726e1" z3="-3.460372216929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500196489281e0" y3="1.275594855987e1" z3="2.186178514502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266678735902e0" y3="1.343230062562e1" z3="-1.730159914404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287644196439e0" y3="1.489181336356e1" z3="-3.245352269000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003729235e0" y3="1.561764319172e1" z3="6.496847101828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922759416672e0" y3="1.275971132175e1" z3="4.090957865599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694953896648e0" y3="1.346818707957e1" z3="3.300276714163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689925525860e0" y3="1.490124283890e1" z3="2.616293659396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921400391861e0" y3="1.560574233046e1" z3="2.833402307443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380443499230e0" y3="1.275009427062e1" z3="4.024264740409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155233576260e0" y3="1.346999610050e1" z3="4.262980351251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158962583169e0" y3="1.488275739553e1" z3="3.278589301759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382012453485e0" y3="1.555506449042e1" z3="1.700989570395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850493158316e0" y3="1.273153681860e1" z3="3.105725940070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605686475289e0" y3="1.345177495570e1" z3="3.329953495242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584871316011e0" y3="1.484933089491e1" z3="1.830610085567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814468057676e0" y3="1.556293961070e1" z3="-1.936061670795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229749326321e1" y3="1.274834264512e1" z3="3.293297145315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106954481123e1" y3="1.341884070195e1" z3="3.002322966618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109805177308e1" y3="1.482534761783e1" z3="-7.058843816336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233694548833e1" y3="1.556825184699e1" z3="5.683779615100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473891379372e1" y3="1.278316241900e1" z3="2.017797282576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353417586358e1" y3="1.347329746755e1" z3="2.997278982453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352537609560e1" y3="1.490686547250e1" z3="2.237886808441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477618412219e1" y3="1.563434997322e1" z3="2.459551887526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725461865901e1" y3="1.277583056513e1" z3="-7.721781113997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596743065316e1" y3="1.352554540702e1" z3="-3.875574849461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599995236153e1" y3="1.494840757349e1" z3="2.599552584359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722353888476e1" y3="1.561998862419e1" z3="2.860540596209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968380253194e1" y3="1.277917799097e1" z3="2.688838570614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848207699022e1" y3="1.349744547552e1" z3="2.089132148299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846680835919e1" y3="1.489646368147e1" z3="2.446219308612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969244840810e1" y3="1.560271920603e1" z3="1.877491222427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.001271482558e-3" y3="1.708518613304e1" z3="-1.948917187661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223514503745e0" y3="1.775375346532e1" z3="1.872662477490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212107689613e0" y3="1.915972926091e1" z3="2.524775664196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.370140972231e-2" y3="1.985728447146e1" z3="1.861967522260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478416907045e0" y3="1.702047394524e1" z3="1.483364215206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268651347160e0" y3="1.775952158414e1" z3="6.307618670611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265304858460e0" y3="1.913609598649e1" z3="1.789655249806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501975678936e0" y3="1.985591352341e1" z3="2.333800521427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911117587232e0" y3="1.700517506652e1" z3="1.945709171847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709043432144e0" y3="1.772555285116e1" z3="2.496491635584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719456933032e0" y3="1.914791206978e1" z3="2.422829717209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947473025208e0" y3="1.986671998498e1" z3="1.862034516950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405397392739e0" y3="1.697567672426e1" z3="-1.883776125326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125861905010e0" y3="1.772849477046e1" z3="-1.331647966913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165860045897e0" y3="1.916694536230e1" z3="9.401299935696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381910873122e0" y3="1.984677377357e1" z3="8.205210130410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847697022208e0" y3="1.702510218531e1" z3="-2.240362819692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642515130154e0" y3="1.772897508384e1" z3="9.485876925334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628927830565e0" y3="1.912568939865e1" z3="6.898874337493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856538256527e0" y3="1.983628064647e1" z3="1.362034935300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229999113498e1" y3="1.698518800686e1" z3="-2.675739069461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725878285e1" y3="1.771570504414e1" z3="-2.514266763307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107620007620e1" y3="1.912055154845e1" z3="9.974716854779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230849750548e1" y3="1.984508697009e1" z3="1.276598850811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479631416976e1" y3="1.702936928656e1" z3="1.458714346459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357757244203e1" y3="1.774405483002e1" z3="-2.121956393368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353983253792e1" y3="1.917684545800e1" z3="4.154861575815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475416475765e1" y3="1.987002508174e1" z3="4.909386637016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722771711064e1" y3="1.703525814762e1" z3="3.172236866329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600407941979e1" y3="1.773842753939e1" z3="2.283506337336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600617210080e1" y3="1.915427919281e1" z3="9.256748605764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721807336178e1" y3="1.983588571995e1" z3="7.452581715289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969222093130e1" y3="1.703894676043e1" z3="2.395079051513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846023236050e1" y3="1.774396154205e1" z3="3.167179508097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844721229014e1" y3="1.915766363143e1" z3="2.428860413428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967866994719e1" y3="1.987333006545e1" z3="2.189122967027e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.134611719081e-1" y3="1.644310288428e1" z3="-1.518723005089e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708638011881e0" y3="1.731006187030e1" z3="-1.417467162596e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299374197008e1" y3="1.735513808535e1" z3="-1.498411044395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398982061523e0" y3="1.404583274614e1" z3="-1.501085713041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045322720690e1" y3="1.505931096755e1" z3="-1.389598956505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659323095877e1" y3="1.320719519992e1" z3="-1.314158609102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.233656899357e0" y3="9.885265793449e0" z3="-1.382543974242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890170852051e0" y3="8.932729774004e0" z3="-1.536186356188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354099566902e1" y3="9.935655328595e0" z3="-1.428859083513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142496746397e0" y3="8.823202717899e0" z3="-1.515366867759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043156884060e1" y3="8.811864998450e0" z3="-1.484557770224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780861459276e1" y3="6.716392353035e0" z3="-1.344430069734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.849123535035e0" y3="2.573126517071e0" z3="-1.466135910603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.496676524543e0" y3="2.596962933131e0" z3="-1.421098690435e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405079343704e1" y3="2.583723298216e0" z3="-1.352243027594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297676108214e0" y3="1.467979049532e0" z3="-1.394323851915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.706870171465e0" y3="1.497214475274e0" z3="-1.381852908813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660541336131e1" y3="3.192167174500e-1" z3="-1.517330913831e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0149,-.0244,.0633;-1.1891,.6847,-.0116;-1.1682,2.1273,-.2678;.0284,2.8837,.0675;2.5146,-.0093,.1202;1.272,.6819,-.177;1.2749,2.1821,-.1144;2.5112,2.864,.2107;4.9481,.0126,.1123;3.7078,.7164,.0876;3.6833,2.1411,.1016;4.9028,2.8857,-.1126;7.3753,-.0181,.0196;6.1776,.6889,-.012;6.2001,2.137,-.2492;7.3958,2.8749,.0954;9.8771,-.0154,.1206;8.6388,.6823,-.1935;8.6484,2.1839,-.0653;9.8689,2.8564,.3132;12.2975,-.0118,.2167;11.061,.7003,.2086;11.0661,2.1422,.2865;12.2737,2.8649,.2912;14.7179,.0095,.0103;13.5121,.6882,.1224;13.4823,2.1427,-.0793;14.7542,2.896,-.0882;17.2474,-.0189,-.2502;15.9465,.7401,-.2938;15.9978,2.1604,.0061;17.1939,2.8293,.1147;19.6968,.0121,.0801;18.466,.7342,-.0051;18.4243,2.1042,.0347;19.6465,2.8619,-.1707;.013,4.2479,.2659;-1.2344,4.961,.2722;-1.226,6.3885,.3458;-.0028,7.0939,.3657;2.494,4.2786,.3643;1.2503,4.9823,.3801;1.2401,6.3796,.4016;2.4713,7.1169,.3318;4.9325,4.2927,.2501;3.7158,4.99,.3837;3.7249,6.4087,.3125;4.9257,7.0785,.083;7.3842,4.2483,.2708;6.1489,4.9693,.2709;6.1636,6.3893,.1771;7.3875,7.0588,.0594;9.8476,4.2641,.4382;8.6142,4.9655,.3726;8.6105,6.3677,.2328;9.845,7.0596,.1754;12.2914,4.2642,.407;11.0725,4.9798,.4807;11.0539,6.3952,.3696;12.2987,7.1208,.323;14.7513,4.3053,.2593;13.5338,4.9894,.3828;13.5331,6.3988,.4196;14.764,7.1019,.3471;17.2177,4.2648,.1788;15.9808,4.9858,.248;15.9698,6.3867,.255;17.1741,7.1186,-.0946;19.6734,4.2722,.1683;18.4306,4.9386,.1762;18.4696,6.3687,-.0953;19.6859,7.1055,.1933;-.0284,8.4874,.2224;-1.2277,9.2117,.2242;-1.2257,10.6473,.2069;-.0135,11.3745,.1009;2.4507,8.4815,.1679;1.212,9.1802,-.0702;1.236,10.6614,-.1559;2.4978,11.3629,.1448;4.9034,8.483,-.3264;3.6442,9.2301,-.1965;3.6948,10.6642,.1107;4.9197,11.3451,.2574;7.4149,8.4917,-.2219;6.1584,9.2606,-.3292;6.1547,10.6588,.1066;7.3657,11.3289,.2656;9.8354,8.4781,-.1775;8.622,9.2344,.0705;8.6134,10.6064,.1904;9.8589,11.3241,.2313;12.3194,8.4686,.0351;11.1088,9.2234,-.2708;11.0842,10.6565,.0515;12.2887,11.3544,.1324;14.7932,8.5037,.1267;13.5608,9.1528,-.2121;13.5391,10.6951,-.2069;14.7783,11.3837,.0717;17.213,8.552,.1431;15.9855,9.2353,.1157;15.9868,10.6637,.0756;17.2279,11.3368,.141;19.6626,8.5052,.217;18.428,9.2216,.2126;18.4318,10.6482,.2524;19.6755,11.3561,.2641;.0008,12.7506,.0805;-1.2007,13.4891,.1822;-1.2197,14.8881,.0517;-.0076,15.6111,-.346;2.5002,12.7559,.2186;1.2667,13.4323,-.173;1.2876,14.8918,-.3245;2.496,15.6176,.065;4.9228,12.7597,.4091;3.695,13.4682,.33;3.6899,14.9012,.2616;4.9214,15.6057,.2833;7.3804,12.7501,.4024;6.1552,13.47,.4263;6.159,14.8828,.3279;7.382,15.5551,.1701;9.8505,12.7315,.3106;8.6057,13.4518,.333;8.5849,14.8493,.1831;9.8145,15.5629,-.1936;12.2975,12.7483,.3293;11.0695,13.4188,.3002;11.0981,14.8253,-.0706;12.3369,15.5683,.0568;14.7389,12.7832,.2018;13.5342,13.4733,.2997;13.5254,14.9069,.2238;14.7762,15.6343,.246;17.2546,12.7758,-.0772;15.9674,13.5255,-.0388;16,14.9484,.26;17.2235,15.62,.2861;19.6838,12.7792,.2689;18.4821,13.4974,.2089;18.4668,14.8965,.2446;19.6924,15.6027,.1877;.006,17.0852,-.1949;-1.2235,17.7538,.1873;-1.2121,19.1597,.2525;.0237,19.8573,.1862;2.4784,17.0205,.1483;1.2687,17.7595,.0631;1.2653,19.1361,.179;2.502,19.8559,.2334;4.9111,17.0052,.1946;3.709,17.7256,.2496;3.7195,19.1479,.2423;4.9475,19.8667,.1862;7.4054,16.9757,-.1884;6.1259,17.7285,-.1332;6.1659,19.1669,.094;7.3819,19.8468,.0821;9.8477,17.0251,-.0224;8.6425,17.729,.0095;8.6289,19.1257,.069;9.8565,19.8363,.1362;12.3,16.9852,-.2676;11.0573,17.7157,-.0251;11.0762,19.1206,.0997;12.3085,19.8451,.1277;14.7963,17.0294,.1459;13.5776,17.7441,-.2122;13.5398,19.1768,.0415;14.7542,19.87,.0491;17.2277,17.0353,.3172;16.0041,17.7384,.2284;16.0062,19.1543,.0926;17.2181,19.8359,.0745;19.6922,17.0389,.2395;18.4602,17.744,.3167;18.4472,19.1577,.2429;19.6787,19.8733,.2189;-.1135,16.4431,-1.5187;6.7086,17.3101,-1.4175;12.9937,17.3551,-1.4984;1.399,14.0458,-1.5011;10.4532,15.0593,-1.3896;16.5932,13.2072,-1.3142;1.2337,9.8853,-1.3825;6.8902,8.9327,-1.5362;13.541,9.9357,-1.4289;4.1425,8.8232,-1.5154;10.4316,8.8119,-1.4846;17.8086,6.7164,-1.3444;-1.8491,2.5731,-1.4661;5.4967,2.597,-1.4211;14.0508,2.5837,-1.3522;1.2977,1.468,-1.3943;8.7069,1.4972,-1.3819;16.6054,.3192,-1.5173;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="103">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.492078061178e-2" y3="-2.437276062756e-2" z3="6.334954973058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189072735891e0" y3="6.847240145274e-1" z3="-1.160463157935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168150910627e0" y3="2.127326004743e0" z3="-2.677963823827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.836988910028e-2" y3="2.883706996501e0" z3="6.749331632922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514628901827e0" y3="-9.335259722867e-3" z3="1.202177391679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271989960146e0" y3="6.818780246715e-1" z3="-1.770126719709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274945124527e0" y3="2.182100034844e0" z3="-1.143594223996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511168549213e0" y3="2.864031870776e0" z3="2.107421657444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948076684157e0" y3="1.264383656292e-2" z3="1.123036659571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707785082499e0" y3="7.163946369735e-1" z3="8.757585226313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683322010485e0" y3="2.141145322903e0" z3="1.015901874126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902849276987e0" y3="2.885748588034e0" z3="-1.126394275123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375260389241e0" y3="-1.810067200294e-2" z3="1.964758171468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.177579857951e0" y3="6.888830436782e-1" z3="-1.200467788179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200105028648e0" y3="2.136963038039e0" z3="-2.491729640630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395775695317e0" y3="2.874886672718e0" z3="9.538864419185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877114821801e0" y3="-1.543099215535e-2" z3="1.205953194660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638775775225e0" y3="6.822574247871e-1" z3="-1.935369536998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648383933912e0" y3="2.183899146330e0" z3="-6.526228339458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868938600578e0" y3="2.856392787928e0" z3="3.131579727967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229745276979e1" y3="-1.184798496609e-2" z3="2.167285066263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106101307720e1" y3="7.002755241111e-1" z3="2.086065010295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106608318444e1" y3="2.142172419354e0" z3="2.865037855677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227371387562e1" y3="2.864883229274e0" z3="2.911550028723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471794275403e1" y3="9.539256425165e-3" z3="1.030707231541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351205149630e1" y3="6.882315458121e-1" z3="1.224413774793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348226238446e1" y3="2.142729136958e0" z3="-7.931849352734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475424061779e1" y3="2.895973851534e0" z3="-8.824188808308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724742638890e1" y3="-1.886201947996e-2" z3="-2.501831064930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594649306343e1" y3="7.401407437065e-1" z3="-2.937943102092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599777968101e1" y3="2.160409818767e0" z3="6.129456682978e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719390256514e1" y3="2.829284587561e0" z3="1.147066434136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969678485206e1" y3="1.207169276698e-2" z3="8.011239573132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846597972820e1" y3="7.342045121496e-1" z3="-5.129295638825e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429850445e1" y3="2.104217134336e0" z3="3.470334189485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964650638112e1" y3="2.861875936727e0" z3="-1.707238199206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296374683577e-2" y3="4.247873341154e0" z3="2.659299857595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234417298892e0" y3="4.960967207708e0" z3="2.721647109766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225958343100e0" y3="6.388533663572e0" z3="3.457771941786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.814673498843e-3" y3="7.093926470235e0" z3="3.656879480161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494007979121e0" y3="4.278621522509e0" z3="3.642790160774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250307631517e0" y3="4.982264425215e0" z3="3.801422994273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240143630385e0" y3="6.379595587362e0" z3="4.015513866041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471338395176e0" y3="7.116916165626e0" z3="3.317584423630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932516381440e0" y3="4.292686575237e0" z3="2.501163886881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715790783166e0" y3="4.989950997025e0" z3="3.836866601071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724866503313e0" y3="6.408705212984e0" z3="3.125067773767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925661235763e0" y3="7.078462540926e0" z3="8.298005007216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384227583973e0" y3="4.248251953733e0" z3="2.708268187337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148883559300e0" y3="4.969320448550e0" z3="2.708501239670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163594880741e0" y3="6.389335599838e0" z3="1.770762887839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387512807289e0" y3="7.058758306882e0" z3="5.942075263176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847602956165e0" y3="4.264067988470e0" z3="4.381823208810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614192391030e0" y3="4.965460473838e0" z3="3.725884357499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610456881913e0" y3="6.367656841421e0" z3="2.328432920064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844959587196e0" y3="7.059619988594e0" z3="1.754238706653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229135789494e1" y3="4.264195735064e0" z3="4.070360587449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107254414161e1" y3="4.979772386365e0" z3="4.806672691427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105392056807e1" y3="6.395184171697e0" z3="3.696464984975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229872022131e1" y3="7.120800338054e0" z3="3.229975725435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475133708881e1" y3="4.305301507642e0" z3="2.593462627917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353383419534e1" y3="4.989355965875e0" z3="3.828386053162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353311475696e1" y3="6.398771925999e0" z3="4.196123252997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476401480129e1" y3="7.101868874440e0" z3="3.471464253369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721774587324e1" y3="4.264833899668e0" z3="1.788204493472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598077814767e1" y3="4.985774726239e0" z3="2.479641368792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596983629704e1" y3="6.386660622916e0" z3="2.550247434524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717414783147e1" y3="7.118555237871e0" z3="-9.463888495375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967337671831e1" y3="4.272244768173e0" z3="1.683002158038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843055149583e1" y3="4.938580515722e0" z3="1.761719123848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846963908767e1" y3="6.368697258974e0" z3="-9.525976321120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968585889144e1" y3="7.105541296634e0" z3="1.933265108477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.837419773583e-2" y3="8.487370381287e0" z3="2.224197160800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227650812320e0" y3="9.211670836793e0" z3="2.242036800272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225694539443e0" y3="1.064730289628e1" z3="2.068942899186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.345383853961e-2" y3="1.137446857175e1" z3="1.008664585243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450654044860e0" y3="8.481476783828e0" z3="1.679334336080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211980282352e0" y3="9.180157400738e0" z3="-7.016741346408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236011235324e0" y3="1.066139645277e1" z3="-1.558504074052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497800704446e0" y3="1.136292350057e1" z3="1.448189504362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903439694475e0" y3="8.482993149692e0" z3="-3.264473884780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644231322763e0" y3="9.230140451816e0" z3="-1.964819249379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694799675130e0" y3="1.066424707354e1" z3="1.107015551575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919673547878e0" y3="1.134507726752e1" z3="2.573867984060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414867719532e0" y3="8.491691901443e0" z3="-2.219376542833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158356494007e0" y3="9.260617063120e0" z3="-3.291769572946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154718771019e0" y3="1.065878087244e1" z3="1.065878681550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365660943979e0" y3="1.132888480475e1" z3="2.656249987830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835392388000e0" y3="8.478134622370e0" z3="-1.774706571186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622004793473e0" y3="9.234367045518e0" z3="7.048320155731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613374581574e0" y3="1.060644441019e1" z3="1.903742413353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858904025267e0" y3="1.132406957427e1" z3="2.313393876561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231939175799e1" y3="8.468568632138e0" z3="3.514526884879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110880756028e1" y3="9.223401747453e0" z3="-2.707772748637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108421316142e1" y3="1.065650345188e1" z3="5.146089992398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228865054586e1" y3="1.135440030488e1" z3="1.324272686459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479316829622e1" y3="8.503706867257e0" z3="1.267408415193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356076306046e1" y3="9.152788700412e0" z3="-2.121372829327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353907306083e1" y3="1.069513352344e1" z3="-2.068967427840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477830011129e1" y3="1.138374960141e1" z3="7.165791985922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721295390232e1" y3="8.552047812049e0" z3="1.430670685723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598550278217e1" y3="9.235250848411e0" z3="1.157465742604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598683823131e1" y3="1.066374045623e1" z3="7.555102296254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722791016533e1" y3="1.133676529541e1" z3="1.409746528910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966262889224e1" y3="8.505201282921e0" z3="2.169785485755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842797628192e1" y3="9.221621300786e0" z3="2.126122657732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843176307602e1" y3="1.064816616207e1" z3="2.524308009058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967552422016e1" y3="1.135614482617e1" z3="2.640715110664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.354380167858e-4" y3="1.275055315158e1" z3="8.048056256261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.200714684227e0" y3="1.348906475072e1" z3="1.821735446972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219658462515e0" y3="1.488812593636e1" z3="5.165669224612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.645502104509e-3" y3="1.561106969726e1" z3="-3.460372216929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.500196489281e0" y3="1.275594855987e1" z3="2.186178514502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266678735902e0" y3="1.343230062562e1" z3="-1.730159914404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287644196439e0" y3="1.489181336356e1" z3="-3.245352269000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003729235e0" y3="1.561764319172e1" z3="6.496847101828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922759416672e0" y3="1.275971132175e1" z3="4.090957865599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694953896648e0" y3="1.346818707957e1" z3="3.300276714163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689925525860e0" y3="1.490124283890e1" z3="2.616293659396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921400391861e0" y3="1.560574233046e1" z3="2.833402307443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380443499230e0" y3="1.275009427062e1" z3="4.024264740409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155233576260e0" y3="1.346999610050e1" z3="4.262980351251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158962583169e0" y3="1.488275739553e1" z3="3.278589301759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382012453485e0" y3="1.555506449042e1" z3="1.700989570395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850493158316e0" y3="1.273153681860e1" z3="3.105725940070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605686475289e0" y3="1.345177495570e1" z3="3.329953495242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584871316011e0" y3="1.484933089491e1" z3="1.830610085567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814468057676e0" y3="1.556293961070e1" z3="-1.936061670795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229749326321e1" y3="1.274834264512e1" z3="3.293297145315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106954481123e1" y3="1.341884070195e1" z3="3.002322966618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109805177308e1" y3="1.482534761783e1" z3="-7.058843816336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233694548833e1" y3="1.556825184699e1" z3="5.683779615100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473891379372e1" y3="1.278316241900e1" z3="2.017797282576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353417586358e1" y3="1.347329746755e1" z3="2.997278982453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352537609560e1" y3="1.490686547250e1" z3="2.237886808441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477618412219e1" y3="1.563434997322e1" z3="2.459551887526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725461865901e1" y3="1.277583056513e1" z3="-7.721781113997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596743065316e1" y3="1.352554540702e1" z3="-3.875574849461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599995236153e1" y3="1.494840757349e1" z3="2.599552584359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722353888476e1" y3="1.561998862419e1" z3="2.860540596209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968380253194e1" y3="1.277917799097e1" z3="2.688838570614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848207699022e1" y3="1.349744547552e1" z3="2.089132148299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846680835919e1" y3="1.489646368147e1" z3="2.446219308612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969244840810e1" y3="1.560271920603e1" z3="1.877491222427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.001271482558e-3" y3="1.708518613304e1" z3="-1.948917187661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223514503745e0" y3="1.775375346532e1" z3="1.872662477490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212107689613e0" y3="1.915972926091e1" z3="2.524775664196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.370140972231e-2" y3="1.985728447146e1" z3="1.861967522260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478416907045e0" y3="1.702047394524e1" z3="1.483364215206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268651347160e0" y3="1.775952158414e1" z3="6.307618670611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265304858460e0" y3="1.913609598649e1" z3="1.789655249806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501975678936e0" y3="1.985591352341e1" z3="2.333800521427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911117587232e0" y3="1.700517506652e1" z3="1.945709171847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709043432144e0" y3="1.772555285116e1" z3="2.496491635584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719456933032e0" y3="1.914791206978e1" z3="2.422829717209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947473025208e0" y3="1.986671998498e1" z3="1.862034516950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405397392739e0" y3="1.697567672426e1" z3="-1.883776125326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125861905010e0" y3="1.772849477046e1" z3="-1.331647966913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165860045897e0" y3="1.916694536230e1" z3="9.401299935696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381910873122e0" y3="1.984677377357e1" z3="8.205210130410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847697022208e0" y3="1.702510218531e1" z3="-2.240362819692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642515130154e0" y3="1.772897508384e1" z3="9.485876925334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628927830565e0" y3="1.912568939865e1" z3="6.898874337493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856538256527e0" y3="1.983628064647e1" z3="1.362034935300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229999113498e1" y3="1.698518800686e1" z3="-2.675739069461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725878285e1" y3="1.771570504414e1" z3="-2.514266763307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107620007620e1" y3="1.912055154845e1" z3="9.974716854779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230849750548e1" y3="1.984508697009e1" z3="1.276598850811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479631416976e1" y3="1.702936928656e1" z3="1.458714346459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357757244203e1" y3="1.774405483002e1" z3="-2.121956393368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353983253792e1" y3="1.917684545800e1" z3="4.154861575815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475416475765e1" y3="1.987002508174e1" z3="4.909386637016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722771711064e1" y3="1.703525814762e1" z3="3.172236866329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600407941979e1" y3="1.773842753939e1" z3="2.283506337336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600617210080e1" y3="1.915427919281e1" z3="9.256748605764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721807336178e1" y3="1.983588571995e1" z3="7.452581715289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969222093130e1" y3="1.703894676043e1" z3="2.395079051513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846023236050e1" y3="1.774396154205e1" z3="3.167179508097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844721229014e1" y3="1.915766363143e1" z3="2.428860413428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967866994719e1" y3="1.987333006545e1" z3="2.189122967027e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.134611719081e-1" y3="1.644310288428e1" z3="-1.518723005089e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708638011881e0" y3="1.731006187030e1" z3="-1.417467162596e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299374197008e1" y3="1.735513808535e1" z3="-1.498411044395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398982061523e0" y3="1.404583274614e1" z3="-1.501085713041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045322720690e1" y3="1.505931096755e1" z3="-1.389598956505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659323095877e1" y3="1.320719519992e1" z3="-1.314158609102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.233656899357e0" y3="9.885265793449e0" z3="-1.382543974242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890170852051e0" y3="8.932729774004e0" z3="-1.536186356188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354099566902e1" y3="9.935655328595e0" z3="-1.428859083513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142496746397e0" y3="8.823202717899e0" z3="-1.515366867759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043156884060e1" y3="8.811864998450e0" z3="-1.484557770224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780861459276e1" y3="6.716392353035e0" z3="-1.344430069734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.849123535035e0" y3="2.573126517071e0" z3="-1.466135910603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.496676524543e0" y3="2.596962933131e0" z3="-1.421098690435e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405079343704e1" y3="2.583723298216e0" z3="-1.352243027594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297676108214e0" y3="1.467979049532e0" z3="-1.394323851915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.706870171465e0" y3="1.497214475274e0" z3="-1.381852908813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660541336131e1" y3="3.192167174500e-1" z3="-1.517330913831e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0149,-.0244,.0633;-1.1891,.6847,-.0116;-1.1682,2.1273,-.2678;.0284,2.8837,.0675;2.5146,-.0093,.1202;1.272,.6819,-.177;1.2749,2.1821,-.1144;2.5112,2.864,.2107;4.9481,.0126,.1123;3.7078,.7164,.0876;3.6833,2.1411,.1016;4.9028,2.8857,-.1126;7.3753,-.0181,.0196;6.1776,.6889,-.012;6.2001,2.137,-.2492;7.3958,2.8749,.0954;9.8771,-.0154,.1206;8.6388,.6823,-.1935;8.6484,2.1839,-.0653;9.8689,2.8564,.3132;12.2975,-.0118,.2167;11.061,.7003,.2086;11.0661,2.1422,.2865;12.2737,2.8649,.2912;14.7179,.0095,.0103;13.5121,.6882,.1224;13.4823,2.1427,-.0793;14.7542,2.896,-.0882;17.2474,-.0189,-.2502;15.9465,.7401,-.2938;15.9978,2.1604,.0061;17.1939,2.8293,.1147;19.6968,.0121,.0801;18.466,.7342,-.0051;18.4243,2.1042,.0347;19.6465,2.8619,-.1707;.013,4.2479,.2659;-1.2344,4.961,.2722;-1.226,6.3885,.3458;-.0028,7.0939,.3657;2.494,4.2786,.3643;1.2503,4.9823,.3801;1.2401,6.3796,.4016;2.4713,7.1169,.3318;4.9325,4.2927,.2501;3.7158,4.99,.3837;3.7249,6.4087,.3125;4.9257,7.0785,.083;7.3842,4.2483,.2708;6.1489,4.9693,.2709;6.1636,6.3893,.1771;7.3875,7.0588,.0594;9.8476,4.2641,.4382;8.6142,4.9655,.3726;8.6105,6.3677,.2328;9.845,7.0596,.1754;12.2914,4.2642,.407;11.0725,4.9798,.4807;11.0539,6.3952,.3696;12.2987,7.1208,.323;14.7513,4.3053,.2593;13.5338,4.9894,.3828;13.5331,6.3988,.4196;14.764,7.1019,.3471;17.2177,4.2648,.1788;15.9808,4.9858,.248;15.9698,6.3867,.255;17.1741,7.1186,-.0946;19.6734,4.2722,.1683;18.4306,4.9386,.1762;18.4696,6.3687,-.0953;19.6859,7.1055,.1933;-.0284,8.4874,.2224;-1.2277,9.2117,.2242;-1.2257,10.6473,.2069;-.0135,11.3745,.1009;2.4507,8.4815,.1679;1.212,9.1802,-.0702;1.236,10.6614,-.1559;2.4978,11.3629,.1448;4.9034,8.483,-.3264;3.6442,9.2301,-.1965;3.6948,10.6642,.1107;4.9197,11.3451,.2574;7.4149,8.4917,-.2219;6.1584,9.2606,-.3292;6.1547,10.6588,.1066;7.3657,11.3289,.2656;9.8354,8.4781,-.1775;8.622,9.2344,.0705;8.6134,10.6064,.1904;9.8589,11.3241,.2313;12.3194,8.4686,.0351;11.1088,9.2234,-.2708;11.0842,10.6565,.0515;12.2887,11.3544,.1324;14.7932,8.5037,.1267;13.5608,9.1528,-.2121;13.5391,10.6951,-.2069;14.7783,11.3837,.0717;17.213,8.552,.1431;15.9855,9.2353,.1157;15.9868,10.6637,.0756;17.2279,11.3368,.141;19.6626,8.5052,.217;18.428,9.2216,.2126;18.4318,10.6482,.2524;19.6755,11.3561,.2641;.0008,12.7506,.0805;-1.2007,13.4891,.1822;-1.2197,14.8881,.0517;-.0076,15.6111,-.346;2.5002,12.7559,.2186;1.2667,13.4323,-.173;1.2876,14.8918,-.3245;2.496,15.6176,.065;4.9228,12.7597,.4091;3.695,13.4682,.33;3.6899,14.9012,.2616;4.9214,15.6057,.2833;7.3804,12.7501,.4024;6.1552,13.47,.4263;6.159,14.8828,.3279;7.382,15.5551,.1701;9.8505,12.7315,.3106;8.6057,13.4518,.333;8.5849,14.8493,.1831;9.8145,15.5629,-.1936;12.2975,12.7483,.3293;11.0695,13.4188,.3002;11.0981,14.8253,-.0706;12.3369,15.5683,.0568;14.7389,12.7832,.2018;13.5342,13.4733,.2997;13.5254,14.9069,.2238;14.7762,15.6343,.246;17.2546,12.7758,-.0772;15.9674,13.5255,-.0388;16,14.9484,.26;17.2235,15.62,.2861;19.6838,12.7792,.2689;18.4821,13.4974,.2089;18.4668,14.8965,.2446;19.6924,15.6027,.1877;.006,17.0852,-.1949;-1.2235,17.7538,.1873;-1.2121,19.1597,.2525;.0237,19.8573,.1862;2.4784,17.0205,.1483;1.2687,17.7595,.0631;1.2653,19.1361,.179;2.502,19.8559,.2334;4.9111,17.0052,.1946;3.709,17.7256,.2496;3.7195,19.1479,.2423;4.9475,19.8667,.1862;7.4054,16.9757,-.1884;6.1259,17.7285,-.1332;6.1659,19.1669,.094;7.3819,19.8468,.0821;9.8477,17.0251,-.0224;8.6425,17.729,.0095;8.6289,19.1257,.069;9.8565,19.8363,.1362;12.3,16.9852,-.2676;11.0573,17.7157,-.0251;11.0762,19.1206,.0997;12.3085,19.8451,.1277;14.7963,17.0294,.1459;13.5776,17.7441,-.2122;13.5398,19.1768,.0415;14.7542,19.87,.0491;17.2277,17.0353,.3172;16.0041,17.7384,.2284;16.0062,19.1543,.0926;17.2181,19.8359,.0745;19.6922,17.0389,.2395;18.4602,17.744,.3167;18.4472,19.1577,.2429;19.6787,19.8733,.2189;-.1135,16.4431,-1.5187;6.7086,17.3101,-1.4175;12.9937,17.3551,-1.4984;1.399,14.0458,-1.5011;10.4532,15.0593,-1.3896;16.5932,13.2072,-1.3142;1.2337,9.8853,-1.3825;6.8902,8.9327,-1.5362;13.541,9.9357,-1.4289;4.1425,8.8232,-1.5154;10.4316,8.8119,-1.4846;17.8086,6.7164,-1.3444;-1.8491,2.5731,-1.4661;5.4967,2.597,-1.4211;14.0508,2.5837,-1.3522;1.2977,1.468,-1.3943;8.7069,1.4972,-1.3819;16.6054,.3192,-1.5173;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4141453</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4769720</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0372521</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4313618</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4091541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0205108</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4131216</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4597754</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0347346</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4130853</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4348725</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4129249</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4153812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0343758</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4129182</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4133345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0345604</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4128451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4130492</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0344557</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4128458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4130125</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0344229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4128196</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4129660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0344513</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.412709</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.291538489493e-2 -1.396903536035e-2 -3.136665059080e-2 -1.579298637851e-2 -1.272891585265e-2 -2.106022654241e-2 4.113753448135e-2 -3.799489681792e-2 -2.831107670605e-2 2.633853051391e-2 8.256934587353e-2 2.925440606393e-3 -1.824548346938e-2 -3.020567718742e-2 -3.743930384004e-2 -9.475076902491e-2 -1.072820504111e-1 1.240687117085e-2 3.139701692652e-2 1.275333441586e-1 8.941507704856e-2 -1.160309409326e-1 2.585666366305e-1 2.831334047664e-2 5.759036010422e-2 -1.774024781623e-2 1.431155183263e-2 3.164623487495e-2 8.070765224820e-2 -1.320089285431e-2 9.171398645880e-2 -1.843306796119e-1 -1.213202849061e-2 -5.508300248939e-3 4.587537081635e-2 -4.204950064048e-2 -1.421630563851e-1 1.371829325530e-1 -4.112142527580e-2 9.532981571776e-2 -8.233234497739e-2 -8.589992813097e-2 -1.921959214086e-2 -3.623017715459e-2 1.732140451502e-2 1.616771728943e-1 1.308473632177e-1 3.764616814447e-2 -7.848975168457e-2 -7.448947764942e-2 
-3.157750884481e-2 -4.515087005762e-2 1.051130968933e-1 1.073571227079e-1 -1.274248949464e-1 -1.037746476761e-1 -1.272098820110e-1 -5.194447531412e-2 2.538967715330e-1 3.728070319154e-2 -8.021023788859e-2 -4.421118692899e-2 4.086045531843e-2 1.691971413470e-1 5.667939927470e-2 -3.468357862658e-2 1.849290047522e-2 -3.321013442705e-2 6.720239124182e-2 -8.296098701298e-2 2.049888500295e-1 6.002797294486e-2 2.138713462944e-2 -1.852077886685e-2 -3.548857274420e-2 1.386854934328e-1 1.049173609775e-1 -5.615561467950e-2 -1.411372061749e-2 -1.243741305417e-1 1.134827184061e-2 1.331509429347e-1 -4.789570033291e-2 1.865698403678e-2 -1.830660022081e-1 9.213905747740e-2 -1.034755377219e-1 5.330512265017e-2 -4.801167890923e-3 -8.151437062380e-2 2.925399139071e-2 7.959422084353e-2 -1.254941064360e-2 -4.932642152454e-2 -1.230184853519e-1 -6.200332746180e-2 -2.017792298681e-2 2.055813099406e-1 -2.665066500212e-2 1.826775643605e-1 -2.125831784964e-1 9.824202343797e-4 -5.140126177875e-2 2.531445234027e-1 -2.699630686286e-2 
-4.684337260307e-2 -5.100063128356e-2 6.790229701062e-3 -2.430514256327e-2 -3.307473649374e-2 -2.005255508112e-4 9.483266703882e-2 -1.885352010332e-2 2.982882642198e-2 -3.022345068365e-1 3.662853409980e-2 -1.207125216393e-2 1.470553759052e-1 -2.024551080664e-2 7.723645756022e-2 -8.920696072678e-2 -5.799697826292e-2 -3.041507468103e-2 1.529577554242e-1 -1.076978594077e-2 2.467712646512e-2 -8.600200703207e-2 -1.630769578503e-2 6.251893975509e-3 5.118305152445e-3 -1.184411927668e-1 2.117260818345e-2 7.140479023557e-2 2.742036252499e-2 -5.193794601624e-3 -8.920835499073e-2 -1.683150218501e-1 4.248133106303e-2 1.414838120664e-1 1.223489095068e-1 -2.103395364731e-2 -1.193678790151e-2 -2.516540229371e-3 -1.039910424163e-2 3.091172234723e-2 -2.074351295407e-1 -2.579888114312e-2 -7.568411008288e-2 1.075091721259e-2 -1.367116479431e-2 -1.666727894181e-2 1.196171085991e-1 -5.232832662083e-2 -1.117604680766e-1 2.528837023024e-2 1.450022591803e-2 -4.090239759611e-2 -8.732440017680e-2 4.444025656209e-2 1.179864242837e-1 
-1.169598521660e-1 -2.206999104348e-2 -3.104153882297e-2 -7.904516512898e-3 8.765470655283e-2 2.024358001810e-1 -1.966729375008e-3 3.101716290411e-2 -5.738664011153e-2 -2.329305211147e-1 -7.157416900937e-3 -8.956262069745e-2 -1.746190552397e-1 4.049416134118e-2 -7.770382712861e-2 1.311136443344e-1 -1.538377644720e-2 3.715346632259e-2 -1.817449982749e-3 3.124550030613e-2 -8.393109460350e-2 4.403978065937e-2 4.306166374514e-2 1.736331289672e-1 1.746085256258e-2 2.424832921499e-2 -2.437463925015e-2 1.119763827924e-1 1.077402854133e-2 4.689970031967e-2 -1.186909166322e-1 1.019507967751e-3 -4.902699923938e-2 -4.756940294834e-2 -5.149025932100e-2 5.914442538780e-2 5.616480565137e-2 -2.141780745787e-2 -3.046051222574e-2 9.939136178798e-2 8.695327102082e-3 -5.816083148834e-2 -1.281335171243e-3 -1.237548868456e-3 -1.436937344724e-1 3.397419237451e-2 4.809019481652e-2 1.084299612039e-1 8.648601104172e-2 -6.850948385530e-2 -3.948875602456e-2 -2.406904659673e-2 6.582151824955e-2 1.869934615001e-1 -2.574937300095e-1 
6.106924705663e-2 2.284113705555e-2 8.120859024312e-2 2.857099139548e-2 4.965357588968e-2 1.228629386879e-1 2.205295170448e-2 -9.990110191783e-2 2.608656023926e-2 3.953183606787e-3 -6.768753527357e-2 -1.847185777580e-1 4.724617365295e-3 4.177693383208e-2 9.774451204471e-2 -7.261028078937e-2 -7.132147086276e-2 1.968299954774e-3 3.434567936815e-2 1.469347580567e-1 5.283147982655e-2 1.418440852816e-2 -9.405809901783e-2 -9.044877045668e-2 -9.326519634219e-2 4.345374989328e-2 -5.344243897538e-2 1.058591038539e-2 -3.069295438901e-2 9.860237722744e-2 3.645538756089e-2 -3.533394135696e-2 -1.358446095418e-1 -4.408898802506e-2 1.277381189661e-1 7.573344257966e-2 1.716905551534e-3 3.884936510282e-3 5.386159569335e-2 4.498901290283e-3 4.763364474075e-2 -8.559755663699e-2 -4.937544678950e-2 2.801304881448e-2 4.739674083555e-2 3.285311391991e-2 -3.405112220760e-4 -7.204065680917e-2 -5.739887082601e-3 -1.067454973444e-1 -1.950539239909e-2 6.108417027016e-3 2.706086619191e-2 1.054957157905e-1 -4.221118508266e-2 
5.795655558615e-2 -1.507797522679e-1 6.877882860782e-3 -7.501960712190e-2 -1.369969546446e-1 -9.366164943472e-3 -4.653141068298e-3 1.441643180698e-2 4.154011910699e-3 1.700230593078e-1 -8.359929499648e-3 4.625804845789e-2 4.156655200864e-2 2.839113542855e-2 -4.292086754042e-2 -1.010459944062e-1 -4.679664585848e-2 2.584540294539e-2 -8.532679113430e-2 -9.530462413062e-2 -2.141436775032e-2 -6.523396115663e-2 -1.223553532185e-1 3.046825835871e-2 2.429803963113e-3 1.501840203214e-1 1.206042011922e-2 3.923634348901e-2 -9.851237043262e-2 -5.853383732482e-2 5.988662311776e-2 -1.468428508879e-1 -5.068825910590e-3 -1.370554721363e-2 1.025367059752e-1 8.818275977083e-4 1.182148979479e-1 1.147638044789e-1 -1.735261059764e-2 -1.769639540858e-1 1.886247880951e-2 -8.663922769968e-2 -4.692215148256e-3 7.915171203272e-2 3.854929088286e-2 -5.643672182782e-2 1.821106401210e-1 1.194393700977e-2 1.017376708681e-1 -8.379132982221e-2 1.520570149771e-2 4.251665678497e-3 -7.318377874819e-2 -1.455488600755e-2 -2.319742757386e-2 
7.331362877935e-2 -3.398173665449e-2 -5.478630348139e-2 -5.640496051416e-2 -4.335968729547e-4 9.859126388828e-2 2.318771078007e-1 -6.988295709435e-2 -8.448102926671e-2 -1.986100461425e-1 1.113476819217e-1 -2.033893443510e-1 -7.098368449489e-2 -5.156869018204e-2 8.994771153545e-2 -7.234298372722e-2 3.433123126275e-2 -1.032440810856e-1 2.730019792248e-1 -7.496220209565e-2 9.012311254876e-2 -1.209679351271e-1 1.288461424440e-2 -1.790868816967e-1 -9.543868507977e-4 -3.845791383902e-2 2.533814228527e-1 5.999760384738e-2 1.821422077277e-2 -2.789270800176e-2 1.882478451613e-1 -3.454071224790e-2 -3.901233688522e-2 -1.045305855857e-3 1.695738573837e-2 -1.289897918117e-1 9.138000634758e-2 2.099478456903e-3 1.265554439440e-1 -1.716848864483e-1 -7.100952806510e-3 -1.362909780832e-2 7.916093730317e-2 1.310776005831e-2 2.897119079660e-2 -9.037210037321e-2 3.514445504551e-2 4.923387857990e-2 6.083233751996e-2 3.347612225001e-3 -5.594085724204e-2 8.209931330309e-2 7.281446196099e-4 7.114109112667e-2 3.151204045523e-2 
-1.908559963549e-2 -2.688223567287e-2 4.832547561570e-2 1.429805849658e-1 1.956629751242e-1 -9.606333794080e-2 4.267054064099e-2 -3.271343602941e-2 2.223558772456e-1 -4.193424671146e-2 -4.696542194649e-2 3.000249247838e-2 -2.689697550665e-2 -1.094395135785e-1 -1.373221091870e-2 -1.236502028819e-2 -2.170545021637e-1 2.328304899448e-2 6.973888044759e-2 -2.589300358581e-3 1.208988299456e-2 -9.388259843047e-3 1.752360013302e-1 -1.011734042673e-1 2.336969125527e-2 -5.150844117786e-2 1.374091527857e-1 1.058868855484e-3 -4.156846490001e-2 -6.560459945448e-2 -8.054766636769e-2 1.435374984277e-2 3.756184009249e-2 5.608484765543e-2 -5.922256868398e-2 -1.388562809323e-1 -4.203414822591e-4 9.976096168614e-2 4.961779144094e-2 1.147495279557e-2 7.104696141353e-2 -2.664650631938e-2 2.413188530946e-2 -8.274926866168e-2 1.719080243549e-1 -1.130647439823e-2 -1.306319905070e-1 -2.126306177368e-2 4.930666579577e-2 1.061851382608e-1 3.012764915851e-2 7.193385379235e-3 3.373492318835e-2 -1.667313307460e-1 -3.427099859631e-2 
-1.445042090688e-1 3.691150852893e-2 3.921635100077e-2 7.875791833472e-3 1.576868849396e-1 4.125761352282e-3 -1.512968983435e-2 3.732364289825e-2 3.184452800876e-2 3.323101108254e-2 6.723853798379e-2 -8.524011505880e-3 1.759263971269e-1 -9.688485803294e-2 2.881118670120e-2 3.216261923309e-2 2.630822635897e-1 7.150782092213e-2 1.145549931816e-1 -1.440455118359e-1 -2.693514270752e-2 -1.848566443659e-1 -1.173271767540e-1 5.170419857824e-2 -7.401925861716e-5 -1.383022694408e-1 1.468610041865e-2 -9.800667756301e-2 1.722128047565e-1 3.812117733257e-2 4.260846510833e-2 -3.973109229004e-2 -4.325197774071e-2 -7.725875960444e-3 9.072967838017e-3 2.623964502170e-4 9.123694565852e-2 8.019663958819e-2 3.959031830949e-3 -2.397366598968e-1 -4.471886653024e-3 6.816703497791e-2 1.124038239476e-1 -1.491695351370e-1 2.394420503777e-2 9.182414627011e-2 -9.776895755651e-3 4.768051926096e-3 -1.739891475077e-2 3.402711292838e-2 3.580827553746e-2 6.153479340962e-2 1.373579032660e-1 4.617174987672e-3 -4.875982208258e-2 
-2.503630849546e-1 -3.830056339362e-3 -9.420487151157e-2 3.595520594100e-2 -1.075322562851e-1 -4.299814639800e-2 9.805654005177e-2 -1.502147125339e-3 3.250630210863e-2 -8.500656253718e-2 -7.097730727486e-3 1.852160800378e-2 4.705754100376e-2 2.745507097709e-2 -1.258381897877e-1 -1.144119523051e-1 6.254105873405e-2 1.115947591487e-1 5.325567483290e-3 -2.353464832895e-3 5.230670672802e-2 -7.307211310902e-3 -2.528765842422e-2 -1.622149963448e-2 1.487904158449e-2 6.776797868701e-3 2.767751984854e-1 -4.017205492395e-2 5.389230147397e-2 -5.627932456522e-3 -2.280316730784e-3 1.520948428454e-2 2.556321930748e-3 2.271586510110e-1 2.572377406552e-3 -1.272000546125e-1 -1.976599987727e-1 4.332214352276e-2 -8.965769333188e-2 -5.060463646968e-2 2.306081625577e-2 -1.442070163159e-1 8.943235550420e-2 3.585526580111e-2 1.894470390842e-1 -1.991182543418e-1 1.125381661357e-2 -9.384715655067e-2 -1.261984147120e-1 8.074816785637e-3 1.198547711759e-2 6.858317822236e-2 -2.583797523895e-2 -8.182919678340e-2 1.077416856798e-3 
-1.443451276672e-2 2.179973885808e-2 -1.812515750823e-2 3.245520981812e-2 4.948122851654e-2 1.138009554745e-2 -3.635692014962e-2 3.046384139371e-2 6.757697178306e-2 -7.033806251529e-2 1.192494960840e-1 -1.594884310852e-1 4.017545665253e-2 -1.131669362650e-2 -3.902225213436e-2 4.066327717496e-2 -1.662251395128e-2 -9.043839199502e-3 4.111274417363e-3 -3.856037793230e-3 -2.679740333962e-2 -1.193385373372e-1 -7.101393261654e-2 -8.177266850677e-2 -5.820314766864e-3 -1.452851847524e-2 -5.135556631153e-2 -5.950091728282e-2 1.961088041728e-2 1.916208592533e-2 2.988885792282e-2 8.252707311229e-2 -2.658227520072e-2 -6.149317319562e-2 -1.201827172708e-2 2.028636978474e-2 -5.424455949686e-2 -5.507143392565e-2 -1.166257365440e-2 -2.101888869579e-2 3.136837823910e-2 -3.274747179331e-2 -1.202743453649e-1 1.483680206768e-2 9.837177977277e-2 -2.165830892967e-2 -4.542732807907e-3 1.231735450800e-2 7.357891651946e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.337274771844e-2 7.377529539340e-3 5.134360547196e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.022345068365e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.657481968803e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.022345068365e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018899074481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939335037941e-1 5.095489751066e-1 4.617390626722e-1 7.605670910433e-1 4.557836457416e-1 5.051638279610e-1 1.800802990296e-1 4.882613292534e-1 4.933534845120e-2 3.323727409439e-2 4.800621059469e-3 3.058214614219e-2 4.586595013210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019052951014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988684073935e-1 5.060886509513e-1 4.657307086783e-1 7.604500128090e-1 4.556003666277e-1 4.759200916181e-1 1.830413367068e-1 5.111276625177e-1 4.595356286202e-2 2.673837150448e-2 5.210902763779e-3 3.528198827439e-2 4.904088830690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989220384558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866647324730e-1 5.873665048104e-1 3.905796927274e-1 5.857977530610e-1 3.934432972230e-1 5.414179736981e-1 3.019872568603e-1 5.131003490942e-1 5.062382363131e-2 6.313159184839e-2 5.966796015901e-2 5.922480334070e-2 5.621464563096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034224816563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132058948654e-1 4.999147298391e-1 4.623797513996e-1 7.645781100737e-1 4.865917161967e-1 5.029161575185e-1 1.847388956783e-1 4.604349009609e-1 4.880882708182e-2 3.009163716674e-2 9.816370434937e-3 2.551154437675e-2 4.523628097047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014415075959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925591920139e-1 5.104274513302e-1 4.513546247131e-1 7.614585076933e-1 4.602164362645e-1 5.076514904900e-1 1.832574426388e-1 4.865095014223e-1 4.800987455491e-2 3.219463581421e-2 5.228900697880e-3 2.878024032465e-2 4.676677800076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993006917425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956534609200e-1 5.838109931404e-1 3.946432379953e-1 5.913981115680e-1 3.952130281206e-1 4.990054921131e-1 2.920531678097e-1 5.566075620969e-1 5.657034133820e-2 5.698021154798e-2 5.974780378511e-2 6.197860472316e-2 4.934490226663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981942819017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932514730893e-1 5.863253066782e-1 3.948019498095e-1 5.804644099081e-1 3.844841172272e-1 5.076744191060e-1 2.880130809557e-1 5.641115752660e-1 5.339121230930e-2 5.082386646057e-2 6.495772469120e-2 6.422227684932e-2 4.942140666662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019365985164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892729995497e-1 5.112672083013e-1 4.573219201752e-1 7.641356094709e-1 4.631826797449e-1 4.985647973868e-1 1.866855174533e-1 4.851856394036e-1 4.752209817601e-2 3.253063988220e-2 6.059187459285e-3 3.023203126752e-2 4.740565689379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989512620407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769814408660e-1 5.193794298557e-1 4.511242819425e-1 7.539725392710e-1 4.328967846606e-1 5.021411777308e-1 1.780618963842e-1 5.118880663734e-1 4.765549043658e-2 3.185275191941e-2 2.723313231615e-3 3.394624329736e-2 4.688920443785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996944172317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746409647130e-1 5.210671629146e-1 4.422898325219e-1 7.499861826110e-1 4.503649388631e-1 5.051612670595e-1 1.810338754825e-1 5.045849151750e-1 4.653957792506e-2 3.504165178771e-2 3.147813515242e-3 3.448100665244e-2 4.860498309599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007602904692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913492591393e-1 5.120789739320e-1 4.302483751072e-1 7.445395538831e-1 4.714986916565e-1 5.154129332319e-1 1.891319855371e-1 4.875578989485e-1 4.631640568754e-2 3.486590591413e-2 6.396561575333e-3 2.888581361894e-2 4.932054646088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973399785448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917579883743e-1 5.858041295799e-1 3.972491437163e-1 5.720023805519e-1 3.840301234357e-1 5.464851301435e-1 2.933382148382e-1 5.251918925795e-1 4.926326609994e-2 5.807874661163e-2 6.770752195812e-2 5.140722676216e-2 5.108402079713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020652746177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962920035258e-1 5.076969890990e-1 4.605192747628e-1 7.696101956934e-1 4.537346506092e-1 5.019450893861e-1 1.778947647782e-1 4.912476110915e-1 4.860602277581e-2 3.259500452752e-2 3.823555478291e-3 2.979068926754e-2 4.689689518154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019056218327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988255854128e-1 5.064711071803e-1 4.649216931265e-1 7.581985272796e-1 4.595209483289e-1 4.774421089493e-1 1.825649949928e-1 5.090719313477e-1 4.529102459999e-2 2.707902084927e-2 4.889623233808e-3 3.577079373531e-2 4.900885929055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993929124136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872209605639e-1 5.860140952821e-1 3.887778065791e-1 5.923892907941e-1 3.960548271656e-1 5.415274929329e-1 3.027483492461e-1 5.086941979049e-1 5.130721120575e-2 6.279464552858e-2 5.883472351164e-2 6.016075466875e-2 5.740476875278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035396631111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125193052384e-1 5.002421947636e-1 4.625885814033e-1 7.674455283352e-1 4.806240619049e-1 5.000152305892e-1 1.868105413378e-1 4.647061146549e-1 4.850469209461e-2 3.028221125871e-2 9.518871662620e-3 2.591482551391e-2 4.622447235384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015541316008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925180882001e-1 5.107400896316e-1 4.545170792594e-1 7.582689308240e-1 4.641250800127e-1 5.055053767323e-1 1.833026132744e-1 4.850649309830e-1 4.742919551370e-2 3.292007911703e-2 5.248349278376e-3 2.876779542178e-2 4.713370775926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994044169027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934004205243e-1 5.847724817149e-1 3.879042564058e-1 5.962302431454e-1 3.949669033463e-1 5.001445509914e-1 2.939247243615e-1 5.553657737180e-1 5.800489591540e-2 5.893412889942e-2 5.829779927917e-2 6.194862595217e-2 5.014936477375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973267269076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940873130540e-1 5.863037893365e-1 4.037693935181e-1 5.689557460847e-1 3.870013622706e-1 5.028308134512e-1 2.890167981510e-1 5.640212241744e-1 5.148551258469e-2 4.703100504395e-2 6.695858947664e-2 6.317793972711e-2 4.862778220341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012571697385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882470476362e-1 5.121011098390e-1 4.580862833122e-1 7.543134944331e-1 4.587884111475e-1 5.011222480715e-1 1.911503046193e-1 4.866291624375e-1 4.799767470519e-2 3.102890686746e-2 6.885318802048e-3 2.963467122554e-2 4.658706428808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996894110324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775377181758e-1 5.189451268406e-1 4.475280141812e-1 7.602113309993e-1 4.428916686760e-1 5.064273513901e-1 1.743582488344e-1 5.050370845920e-1 4.806945848980e-2 3.233153469395e-2 1.827614202436e-3 3.480864754381e-2 4.692031170470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999445705906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808436879168e-1 5.171193601482e-1 4.428806867236e-1 7.563105629108e-1 4.509626137056e-1 5.009897115429e-1 1.781348866198e-1 5.065147051358e-1 4.565335597088e-2 3.344042563637e-2 2.729113800470e-3 3.492165523205e-2 4.894494056318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994671794158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763924387708e-1 5.199994260070e-1 4.364806633140e-1 7.485777488550e-1 4.489355145241e-1 5.070128920886e-1 1.807419028975e-1 5.089646994181e-1 4.564346834649e-2 3.362741721826e-2 2.658621954688e-3 3.578352438796e-2 4.985347637588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014564879723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945702343891e-1 5.090841828301e-1 4.458207614559e-1 7.604240745777e-1 4.766444883411e-1 5.075599606463e-1 1.835692796522e-1 4.765111495558e-1 4.707299679391e-2 3.218282229582e-2 6.662311746038e-3 2.746442041712e-2 4.699819702211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012632183639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969788886361e-1 5.085136737794e-1 4.488570550135e-1 7.475790283287e-1 4.678173740012e-1 5.040967382650e-1 1.875218278297e-1 4.884720870516e-1 4.729613807796e-2 3.409583702362e-2 5.951524725299e-3 2.794646492249e-2 4.750554598406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023933463473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972676501953e-1 5.064462718091e-1 4.684154109317e-1 7.728923489720e-1 4.537901122242e-1 4.748758670639e-1 1.778392746544e-1 5.103916302657e-1 4.622767827460e-2 2.637833001932e-2 4.499457809009e-3 3.562060153849e-2 4.928882971488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986657796157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902757772229e-1 5.884956184740e-1 3.862832037740e-1 5.734603004677e-1 4.117805804319e-1 5.452722998609e-1 2.941907046051e-1 5.143703417947e-1 4.845526620504e-2 6.241573954156e-2 6.387200156089e-2 5.405296949816e-2 5.373299271959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975748752475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860315142191e-1 5.915326258585e-1 3.916421352677e-1 5.837338052488e-1 3.767364950750e-1 5.490718143468e-1 2.845197532280e-1 5.312454609871e-1 5.128190248177e-2 5.690472108110e-2 5.960414670462e-2 6.107849420102e-2 5.236588377514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976447410130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915608535879e-1 5.847642882714e-1 3.867872386112e-1 5.834770246432e-1 3.956223322497e-1 5.475473401184e-1 2.926175137256e-1 5.160931522027e-1 4.984213888083e-2 5.868785116925e-2 6.374295377343e-2 5.339062116467e-2 5.231410173144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989028820202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923314260302e-1 5.836156624803e-1 3.990133951084e-1 5.830302157791e-1 3.949601793452e-1 5.350854311627e-1 3.012926071250e-1 5.138736005234e-1 5.099527017377e-2 6.267905165876e-2 6.145480574964e-2 5.674661668431e-2 5.395055838138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034781698837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140759404958e-1 4.996944891563e-1 4.676723341985e-1 7.745265405443e-1 4.681930097613e-1 4.755112180175e-1 1.753897450376e-1 4.992083179212e-1 4.695266183751e-2 2.669747481341e-2 7.534501333600e-3 3.077809083755e-2 4.854737488256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999184564382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752874824603e-1 5.185400164696e-1 4.448662886156e-1 7.535186921275e-1 4.474542966314e-1 4.995129718435e-1 1.833805506008e-1 5.074703144612e-1 4.671975044434e-2 3.456115294114e-2 2.252167263763e-3 3.740360350296e-2 4.821727701968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995017879978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776464725953e-1 5.182096283995e-1 4.502535517757e-1 7.521432300697e-1 4.351752226987e-1 5.022635169914e-1 1.807192904255e-1 5.118896878879e-1 4.757850952262e-2 3.373273342544e-2 2.876693148678e-3 3.551906050886e-2 4.701028252884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013242762819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886950579213e-1 5.122937358550e-1 4.416016314456e-1 7.516012527771e-1 4.686806301747e-1 5.172846133510e-1 1.886046610033e-1 4.798645454658e-1 4.992168134553e-2 3.526375698672e-2 5.660394612506e-3 2.805297996061e-2 4.571782191987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010061128374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911212338166e-1 5.113064162929e-1 4.437680463855e-1 7.553034907117e-1 4.645261447686e-1 5.163508561986e-1 1.845349310008e-1 4.802541460589e-1 5.005219972726e-2 3.418724866101e-2 5.350186602222e-3 2.795652256104e-2 4.534970558898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975025753613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891802104921e-1 5.884915656641e-1 3.860481249315e-1 5.749790065087e-1 3.868302065212e-1 5.508977933361e-1 2.920249543439e-1 5.275800203735e-1 5.033983912859e-2 5.907398601609e-2 6.606105816136e-2 5.233649140819e-2 5.118249672817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996865144988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799726505916e-1 5.166611594034e-1 4.553517080986e-1 7.527426925081e-1 4.451783131009e-1 5.009217729735e-1 1.837992762140e-1 4.966192919603e-1 4.869547141750e-2 3.592715059039e-2 3.435245010339e-3 3.233787605649e-2 4.522253706244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998099706252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787166799929e-1 5.173345400485e-1 4.433451194824e-1 7.619143300668e-1 4.489027314873e-1 5.018186533126e-1 1.771074764153e-1 5.048704518939e-1 4.683564795627e-2 3.301279109765e-2 2.703097164855e-3 3.412450087042e-2 4.741368646246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999787638019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772596121959e-1 5.189804901755e-1 4.423712227425e-1 7.581942099447e-1 4.529241217999e-1 5.054001955459e-1 1.763949568613e-1 5.027444216287e-1 4.667760775773e-2 3.490557391752e-2 2.176299072274e-3 3.371046306259e-2 4.804846331463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996416351380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789719091313e-1 5.179527216867e-1 4.503920270131e-1 7.579251130675e-1 4.377301215655e-1 5.033811410166e-1 1.758814076407e-1 5.091193168382e-1 4.782546265702e-2 3.531205795749e-2 2.082011690821e-3 3.309577400926e-2 4.674728710615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001139238078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849524785261e-1 5.142628622647e-1 4.500231540917e-1 7.706315802014e-1 4.487026917913e-1 4.950858650934e-1 1.697059549723e-1 5.033007438743e-1 4.615430995348e-2 3.517807311672e-2 2.104506399878e-3 3.330466461561e-2 4.773235317688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998211870814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849844939365e-1 5.148477195633e-1 4.491540849765e-1 7.657941245509e-1 4.495831119394e-1 5.073998191719e-1 1.665950282539e-1 4.958098186193e-1 4.850420837320e-2 3.579731111087e-2 1.958372893377e-3 3.239552302702e-2 4.538825439796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999901205319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844086916530e-1 5.147478941745e-1 4.443862529799e-1 7.693964232741e-1 4.514188252661e-1 5.093756106383e-1 1.678217329853e-1 4.947550529761e-1 4.874704202828e-2 3.581146531210e-2 1.691621177620e-3 3.191012627791e-2 4.543046657543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992453611501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754633184361e-1 5.189197922898e-1 4.488346964854e-1 7.468826009976e-1 4.438925686416e-1 5.072084044793e-1 1.872633536584e-1 4.981231487144e-1 4.918594644967e-2 3.602602802621e-2 2.947129763884e-3 3.193141447617e-2 4.577520908238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013295852042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910913348344e-1 5.106091757481e-1 4.752511183402e-1 7.512465149413e-1 4.413631334733e-1 4.687039364644e-1 1.914111591647e-1 5.217747994750e-1 4.583599639102e-2 2.523069350832e-2 6.713320338785e-3 3.557033544463e-2 4.849433391746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999457328578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766288398886e-1 5.186525177860e-1 4.436383226693e-1 7.602353285982e-1 4.455422677411e-1 5.050484233539e-1 1.764102979454e-1 5.068072714779e-1 4.747512938921e-2 3.355859232202e-2 1.924186732323e-3 3.600523642743e-2 4.753091424613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993158829156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791230097504e-1 5.190715460471e-1 4.487414741149e-1 7.456931830013e-1 4.453113444908e-1 5.000523575535e-1 1.831159412991e-1 5.080214822177e-1 4.706857038953e-2 3.260109260084e-2 3.883869808846e-3 3.317150499030e-2 4.730345289155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016110010557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003262402283e-1 5.045208055803e-1 4.925241997534e-1 7.464914783116e-1 4.491619179888e-1 4.531188569590e-1 1.958316223949e-1 5.130985425350e-1 4.528738058314e-2 2.508979901572e-2 8.570260024437e-3 3.464694853838e-2 4.744195864394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995171597067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753931337644e-1 5.195874788802e-1 4.464955997008e-1 7.466104336226e-1 4.397141788432e-1 5.076570389637e-1 1.868069242607e-1 5.057013329580e-1 4.861637040579e-2 3.613306738402e-2 3.209069581027e-3 3.306533753483e-2 4.618163116760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991957114691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746698092507e-1 5.218426481733e-1 4.420469292674e-1 7.489863431547e-1 4.431509663456e-1 5.053366550291e-1 1.792065830694e-1 5.119492859450e-1 4.767778485708e-2 3.260685645005e-2 2.554160518687e-3 3.396150258178e-2 4.796759004780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998886019917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762290051718e-1 5.195627547970e-1 4.517173782985e-1 7.505753980472e-1 4.406141934182e-1 4.997965707667e-1 1.797218715268e-1 5.121370631551e-1 4.715717174274e-2 3.216805144873e-2 2.866826167392e-3 3.863165264741e-2 4.770808272961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024938674300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049312638747e-1 5.008124701805e-1 4.778025652015e-1 7.759938526947e-1 4.510904946902e-1 4.659258074507e-1 1.773071434454e-1 5.089929405616e-1 4.586311041389e-2 2.658735363797e-2 6.374271746867e-3 3.533892792023e-2 4.791847248203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996765842519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801070765119e-1 5.177433891707e-1 4.447150249220e-1 7.595703311266e-1 4.456286259057e-1 5.036548382379e-1 1.766015097749e-1 5.055290363908e-1 4.695322758013e-2 3.413199414250e-2 2.039462159884e-3 3.254880114907e-2 4.754252544721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995295708042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806969457820e-1 5.172433982182e-1 4.466014810078e-1 7.601235207954e-1 4.442757026772e-1 5.043030945137e-1 1.751689655916e-1 5.043088483674e-1 4.783792479160e-2 3.345898441831e-2 2.499343964851e-3 3.213873291927e-2 4.663876499454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003279272150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808704134778e-1 5.163863281032e-1 4.520392474380e-1 7.501232813482e-1 4.435422792174e-1 5.033036667373e-1 1.800961523174e-1 5.078207430827e-1 4.820919739092e-2 3.325702187677e-2 3.127762116442e-3 3.769869398493e-2 4.680448505891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022080449036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027917200277e-1 5.035731005251e-1 4.812275278655e-1 7.590143051903e-1 4.529014538905e-1 4.639787234628e-1 1.871445592050e-1 5.104369990978e-1 4.540517978156e-2 2.550408269239e-2 7.315430722818e-3 3.496025697738e-2 4.782710959719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996468639039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797187842646e-1 5.174470938506e-1 4.486463641997e-1 7.548370053819e-1 4.449201107551e-1 5.043189815578e-1 1.784323098882e-1 5.031430446443e-1 4.815842486672e-2 3.490749304989e-2 2.909581159678e-3 3.258978000970e-2 4.643966541093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994196495459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795594756505e-1 5.184315633630e-1 4.442225376584e-1 7.588536105251e-1 4.464683843875e-1 5.049232996496e-1 1.726444918028e-1 5.066547206152e-1 4.717214018802e-2 3.310458511725e-2 1.957355515620e-3 3.255977466894e-2 4.764455631722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993507002954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772276229808e-1 5.193935892568e-1 4.491894367147e-1 7.515572417056e-1 4.441159038402e-1 4.995344922542e-1 1.806136182989e-1 5.073502117729e-1 4.746991367767e-2 3.266598188739e-2 3.543668279238e-3 3.389694354593e-2 4.694837873930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995905427945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779409210774e-1 5.175322139942e-1 4.572502547240e-1 7.483489837469e-1 4.455616666225e-1 4.964532642610e-1 1.879373710272e-1 4.981377099738e-1 4.842414099191e-2 3.530607016781e-2 4.763890708803e-3 3.294214119632e-2 4.530679945297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011080286236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901212356182e-1 5.111016176932e-1 4.716360278119e-1 7.595410090535e-1 4.436840882199e-1 4.696005524595e-1 1.854540319859e-1 5.187644815506e-1 4.581352751123e-2 2.583402066996e-2 6.294970259300e-3 3.477965128090e-2 4.845507212134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996928824340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764273566733e-1 5.193085591193e-1 4.434530393633e-1 7.519269820835e-1 4.485292256198e-1 5.090982108512e-1 1.792517193777e-1 5.030912562672e-1 4.804102708714e-2 3.454823287106e-2 2.693186159910e-3 3.406167166488e-2 4.649835720127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997546906086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805754706299e-1 5.174302270618e-1 4.458267065338e-1 7.668901298556e-1 4.497848520279e-1 5.061481078293e-1 1.701185217086e-1 4.984522930964e-1 4.842714962927e-2 3.390695449600e-2 1.923214947076e-3 3.179076481136e-2 4.627251345881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000954079281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773236313694e-1 5.188319468547e-1 4.515517300646e-1 7.588994882514e-1 4.467060481466e-1 4.948447040954e-1 1.804079750027e-1 5.052595056650e-1 4.622208516686e-2 3.568300045404e-2 3.087041234484e-3 3.413011574361e-2 4.800680723220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002237754141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817189899565e-1 5.159285354159e-1 4.466074190735e-1 7.593848837265e-1 4.511554885581e-1 4.983409631063e-1 1.765119513496e-1 5.054991336649e-1 4.645271598126e-2 3.369851960288e-2 2.621995045541e-3 3.634575068314e-2 4.797140797717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994622350601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751415484843e-1 5.200143518354e-1 4.427642525754e-1 7.502743175697e-1 4.383176889044e-1 5.099260111982e-1 1.812550544462e-1 5.089446708454e-1 4.845704979696e-2 3.434467932067e-2 2.349625929608e-3 3.604317759742e-2 4.678992209749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015586951140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964599184919e-1 5.085322902207e-1 4.396617710042e-1 7.569833660708e-1 4.765395075019e-1 5.124053322292e-1 1.864017865223e-1 4.768207763191e-1 4.792546098723e-2 3.423123973271e-2 5.946211208277e-3 2.670589270067e-2 4.697339815112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982906990495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899931836220e-1 5.867107184972e-1 3.846532238989e-1 5.795440962269e-1 3.982556494494e-1 5.488714527735e-1 2.961498432530e-1 5.170374111340e-1 5.030365616105e-2 6.135116099513e-2 6.308105908505e-2 5.361371608074e-2 5.334181931870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016577838908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891780290745e-1 5.118389388845e-1 4.725662268442e-1 7.566569037238e-1 4.446996227214e-1 4.731895770186e-1 1.871814928947e-1 5.164705291555e-1 4.596510786550e-2 2.529553390560e-2 6.124985554947e-3 3.882859747514e-2 4.858229378983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015772415380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897424322920e-1 5.129958632812e-1 4.763857458638e-1 7.628043417105e-1 4.349329546794e-1 4.709484966080e-1 1.766058106290e-1 5.259291709281e-1 4.642876148447e-2 2.583024283691e-2 4.644267695498e-3 3.927228394123e-2 4.925204342980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980649050530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894846778903e-1 5.871144886532e-1 3.868177132908e-1 5.815093972936e-1 3.871369796270e-1 5.484911619906e-1 2.950540659568e-1 5.231224327305e-1 5.125022511052e-2 5.960306402848e-2 6.257229291420e-2 5.505204644909e-2 5.344050459456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014706242144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956189834903e-1 5.077710535551e-1 4.393331064970e-1 7.583555839614e-1 4.709094327303e-1 5.130225429542e-1 1.874030954212e-1 4.812969042973e-1 4.747805408820e-2 3.382229820462e-2 5.822557488657e-3 2.688808906351e-2 4.698454039162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011491988304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902896411254e-1 5.098063554977e-1 4.564544123065e-1 7.600715550224e-1 4.457526324055e-1 5.051460819616e-1 1.853663831285e-1 4.959767372271e-1 4.902199110962e-2 3.192626463709e-2 5.989900495884e-3 2.936772647578e-2 4.632230691091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995807443253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754104838514e-1 5.203823229284e-1 4.365149263043e-1 7.532562915753e-1 4.524161066273e-1 5.076325445972e-1 1.768362419532e-1 5.080159993495e-1 4.616251294195e-2 3.384613550942e-2 2.280457792514e-3 3.403811265650e-2 4.901530716606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995238239527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777517328313e-1 5.185498978386e-1 4.365373831948e-1 7.586420136705e-1 4.561444191257e-1 5.071355953328e-1 1.747668398056e-1 5.020091534069e-1 4.594751352806e-2 3.388719194747e-2 2.628218134720e-3 3.276720115725e-2 4.847107955358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016890278402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961539466523e-1 5.093884522786e-1 4.621917624994e-1 7.541064466638e-1 4.495326541638e-1 5.111828075204e-1 1.820860566116e-1 4.884756088075e-1 5.033033235952e-2 3.477823243347e-2 4.733468279431e-3 2.819026051756e-2 4.574024961415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036885767142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077876907505e-1 5.059126150432e-1 4.672608891865e-1 7.623087840762e-1 4.936552190012e-1 5.011470376075e-1 1.807580798758e-1 4.564284804285e-1 4.926004153484e-2 3.016095449995e-2 1.121823717511e-2 2.493629259970e-2 4.605144536254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975709388255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889857228093e-1 5.897313570348e-1 3.901428979330e-1 5.672460011082e-1 3.976817249836e-1 5.204250732736e-1 2.863199365186e-1 5.567852359918e-1 5.279811564252e-2 5.058564279327e-2 6.393246312322e-2 6.218783401362e-2 4.888738302971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995349996165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963352347312e-1 5.851740514114e-1 3.929561300826e-1 5.860456801295e-1 4.011717002483e-1 5.102828654907e-1 2.935360597972e-1 5.453556346476e-1 5.708591170535e-2 5.894987790815e-2 5.854413899825e-2 6.156386903877e-2 4.834884197649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025051367872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004124077382e-1 5.073385231467e-1 4.645368363103e-1 7.544363786493e-1 4.603287945284e-1 5.032522108149e-1 1.826942902081e-1 4.869108670641e-1 4.965373407092e-2 3.390703041761e-2 4.826075595938e-3 2.970698398569e-2 4.704723534190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990085138210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979344311314e-1 5.817435451083e-1 3.972421822348e-1 5.980812902734e-1 3.803776427526e-1 5.378799680039e-1 2.934511474371e-1 5.239548429220e-1 5.200928692044e-2 5.732640852272e-2 5.645080028324e-2 5.876937067508e-2 5.486422194505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976312793146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869094037363e-1 5.898320223755e-1 3.878554674071e-1 5.501499965401e-1 4.121748209366e-1 5.441596670417e-1 3.053567709691e-1 5.153731800678e-1 4.698482991064e-2 6.274355363889e-2 6.915353032166e-2 5.246328789502e-2 5.315626230561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021494883225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003981201563e-1 5.049791885085e-1 4.712091146620e-1 7.600058900055e-1 4.516983136767e-1 4.730724452912e-1 1.854180718020e-1 5.116481394251e-1 4.594907273611e-2 2.603325488085e-2 6.222159320539e-3 3.579835665263e-2 4.906275610809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993734086664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770041568377e-1 5.183455392589e-1 4.558310385383e-1 7.518513195065e-1 4.415593008141e-1 4.946643650600e-1 1.823781963893e-1 5.069243428251e-1 4.761986434404e-2 3.077942276976e-2 3.748764145561e-3 3.640604944473e-2 4.662172673040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978926754810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874597558048e-1 5.903611774330e-1 3.821259907028e-1 5.658788986458e-1 4.153625736826e-1 5.488235629836e-1 2.909068536646e-1 5.182759095709e-1 4.725464118688e-2 6.165645365150e-2 6.595479050527e-2 5.078660798867e-2 5.407953898961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994544235810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006856373756e-1 5.810946223376e-1 3.999214938886e-1 5.927973369418e-1 3.919251340499e-1 5.347267592252e-1 2.945497409028e-1 5.178536234848e-1 5.139805135234e-2 5.760891912203e-2 5.934869037977e-2 5.853123892899e-2 5.410298782025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018609193329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002997720410e-1 5.045882377812e-1 4.941222098240e-1 7.502768362444e-1 4.496285567924e-1 4.503902242598e-1 1.941647009136e-1 5.143373307057e-1 4.510909553741e-2 2.428453014594e-2 8.318455901480e-3 3.564747301442e-2 4.744177016728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996117685945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836195573601e-1 5.164998089651e-1 4.494944855374e-1 7.528682816725e-1 4.483781254023e-1 4.975996126351e-1 1.791495181219e-1 5.050690431969e-1 4.703283168156e-2 3.203848821617e-2 3.521676924065e-3 3.369425227156e-2 4.715200396082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975125094228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832577008303e-1 5.923757153701e-1 3.938102063238e-1 5.641468987549e-1 3.935383788958e-1 5.446175147753e-1 2.961317213032e-1 5.280282090901e-1 4.823716684162e-2 5.897915279929e-2 6.613723303147e-2 5.309971388019e-2 5.276548233185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029480718356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033645936429e-1 5.083019954746e-1 4.425772980572e-1 7.670903110350e-1 5.096294303849e-1 5.125365966930e-1 1.764857479470e-1 4.497657016928e-1 4.836880900864e-2 3.126183851130e-2 1.048131904890e-2 2.353118337798e-2 4.608589348174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993572241392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797027807896e-1 5.170450287998e-1 4.553739477740e-1 7.442423529365e-1 4.400225775368e-1 5.040154477451e-1 1.879870383019e-1 4.989821461581e-1 4.946806337434e-2 3.534968413615e-2 3.510332158984e-3 3.259029919130e-2 4.528254248978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990239130033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763716550314e-1 5.197262789406e-1 4.472805359154e-1 7.503875112539e-1 4.426757426116e-1 5.048193639667e-1 1.791018445112e-1 5.058387976079e-1 4.782000384237e-2 3.334233701811e-2 3.160474637034e-3 3.320248001721e-2 4.651210467964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034570461782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.175027771750e-1 4.976282813972e-1 4.661628347452e-1 7.562315623389e-1 4.820725082913e-1 4.964766508148e-1 1.933356154643e-1 4.654835944486e-1 4.845267487412e-2 2.800627829446e-2 1.137088432295e-2 2.675270853014e-2 4.509409108445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986092533068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.810516476820e-1 5.894044762124e-1 3.935902332536e-1 5.791675924173e-1 3.915632503857e-1 5.389621927435e-1 3.054193127220e-1 5.172240722788e-1 5.072221291255e-2 6.210158554736e-2 6.114664081193e-2 5.979146913945e-2 5.594784696134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021097071402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030520440730e-1 5.043543564290e-1 4.765319064740e-1 7.542617608082e-1 4.550588195576e-1 4.675425120621e-1 1.890879358025e-1 5.090329465281e-1 4.569791846310e-2 2.577110194324e-2 6.734819270007e-3 3.552651483369e-2 4.844443515739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017882803527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980075947139e-1 5.058906815051e-1 4.681350659596e-1 7.544394356231e-1 4.490063244831e-1 4.912392590341e-1 1.937532543579e-1 4.952140088460e-1 4.806041954701e-2 3.048020525524e-2 6.776719429571e-3 3.103160117832e-2 4.584823359429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011771350535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901554446453e-1 5.101699253949e-1 4.577241986242e-1 7.535606118917e-1 4.474344209835e-1 4.976325533401e-1 1.944779090816e-1 4.969779657893e-1 4.803359187891e-2 3.111360322823e-2 6.889935308469e-3 3.117667612628e-2 4.642451424263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992440500409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933491255702e-1 5.826993935707e-1 3.898556337367e-1 5.910969889666e-1 3.965442273872e-1 4.872674692065e-1 2.970857325544e-1 5.660845706911e-1 5.478843460192e-2 5.271004691448e-2 6.369695791694e-2 6.541543551474e-2 5.184648377766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994449389752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025067950202e-1 5.790776713145e-1 3.989264660996e-1 5.907319173013e-1 4.027734339310e-1 4.806849782049e-1 2.980170985305e-1 5.566338471092e-1 5.462301226404e-2 5.141745052919e-2 6.428208902738e-2 6.451326054652e-2 5.026136987328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009176720179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905092214380e-1 5.110546349118e-1 4.562125892129e-1 7.533264341256e-1 4.462750967028e-1 5.009232240496e-1 1.921570656209e-1 4.943839234446e-1 4.878962170068e-2 3.263842151893e-2 6.164486555821e-3 3.065427163614e-2 4.608772926169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016667336694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895129101680e-1 5.115953447349e-1 4.657990148460e-1 7.600946542238e-1 4.418050935129e-1 4.801215567136e-1 1.831673555616e-1 5.220482378188e-1 4.638414766817e-2 2.627882591764e-2 4.701481042099e-3 3.607408134200e-2 4.908463314419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998881789256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741588182244e-1 5.209893894609e-1 4.328529597265e-1 7.546098658068e-1 4.459780401798e-1 5.119622977796e-1 1.803848693419e-1 5.097905404539e-1 4.722543715740e-2 3.416909481667e-2 2.355754498044e-3 3.568394520999e-2 4.872077660021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994036965196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764852208472e-1 5.202815823321e-1 4.446282568026e-1 7.512701255798e-1 4.433702766007e-1 5.016305027541e-1 1.803863895159e-1 5.088924709488e-1 4.666536132479e-2 3.379580645534e-2 3.270785554164e-3 3.487641540828e-2 4.848377107276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016340318679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946420711294e-1 5.087354893128e-1 4.658046925088e-1 7.633755714631e-1 4.444302419112e-1 4.794691262540e-1 1.798952119286e-1 5.179332780454e-1 4.617698956352e-2 2.669536862526e-2 4.647571515100e-3 3.559001453111e-2 4.894469189034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995600165910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.717308546368e-1 5.222334719501e-1 4.445544144958e-1 7.505970225115e-1 4.401954311008e-1 5.117207079411e-1 1.799321880310e-1 5.088465390268e-1 4.860777410153e-2 3.444280183390e-2 2.223765738713e-3 3.356700355913e-2 4.694819098262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992350950681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753862923650e-1 5.201944100038e-1 4.461950644774e-1 7.520188105585e-1 4.355764058660e-1 5.027929075730e-1 1.784948456027e-1 5.166151557380e-1 4.748993230538e-2 3.302026742201e-2 2.390128856903e-3 3.447842617342e-2 4.769830373901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996884613720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784482778805e-1 5.178315454831e-1 4.467273214971e-1 7.618376013827e-1 4.424197290869e-1 5.028229175984e-1 1.737652407727e-1 5.086401240766e-1 4.698001086427e-2 3.295614827079e-2 1.842971458344e-3 3.501499538944e-2 4.759772995956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998025250502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805197684695e-1 5.174215410381e-1 4.452409063058e-1 7.625626639207e-1 4.436227049809e-1 5.062631051598e-1 1.712636282344e-1 5.077441681884e-1 4.698416983747e-2 3.283693428575e-2 1.671943747044e-3 3.419514721231e-2 4.769856912158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020762584696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944944233332e-1 5.086281006542e-1 4.657330560649e-1 7.611055802506e-1 4.498108538198e-1 5.042775292229e-1 1.812564458628e-1 4.904905459796e-1 5.015532483686e-2 3.507159895597e-2 5.005159659514e-3 2.878990996599e-2 4.594405608952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993041191834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.731131631150e-1 5.204549409164e-1 4.356112677299e-1 7.519518596509e-1 4.506193383718e-1 5.130371630983e-1 1.823363021114e-1 5.005103966999e-1 4.743492862924e-2 3.566221174802e-2 2.889246317942e-3 3.200039758231e-2 4.741997586341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017294776529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986331721286e-1 5.063711302224e-1 4.544143493939e-1 7.486923449657e-1 4.814705586847e-1 5.069483667884e-1 1.918829149137e-1 4.677861225170e-1 4.758590323254e-2 3.233867954299e-2 7.345269333108e-3 2.796611954582e-2 4.585984525985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999884271205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056596352671e-1 5.778033203692e-1 3.965033582955e-1 6.041209366949e-1 3.965025907974e-1 5.074146172284e-1 2.917801971781e-1 5.382069699116e-1 5.868416414557e-2 6.182401258078e-2 5.628336241317e-2 5.604980360471e-2 4.905130271861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019442845517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901703624804e-1 5.133666988142e-1 4.688966205112e-1 7.506847709346e-1 4.681981881625e-1 4.965274313788e-1 1.889848927203e-1 4.798993818153e-1 4.819293407602e-2 3.353846876787e-2 7.247309663833e-3 2.705091590109e-2 4.668487029050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979674321166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884889334840e-1 5.897112192908e-1 4.143078505122e-1 5.551988400118e-1 3.882761213487e-1 5.079306800721e-1 2.983420312969e-1 5.567899567735e-1 5.209628322223e-2 4.848390539512e-2 6.877376654289e-2 6.480087016388e-2 4.647386305157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993747671446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996536206212e-1 5.810814807516e-1 3.920337054545e-1 6.026098348287e-1 3.934431891377e-1 5.152122619721e-1 2.894385612826e-1 5.408942159624e-1 5.888766634366e-2 6.214348131337e-2 5.476090580834e-2 5.458081881383e-2 4.900792915589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016821524479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981420747003e-1 5.057770251138e-1 4.544820545247e-1 7.512849798012e-1 4.835692259850e-1 5.068014247511e-1 1.915196972842e-1 4.644020151660e-1 4.756654550087e-2 3.311653090032e-2 7.618354830487e-3 2.717190502355e-2 4.536969089715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993771822367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831721813547e-1 5.166201089330e-1 4.507109633941e-1 7.606368590912e-1 4.434273120367e-1 5.001022664941e-1 1.718632113694e-1 5.065451877100e-1 4.721818629644e-2 3.161106285254e-2 2.308806948238e-3 3.236355903025e-2 4.719211685668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991717499179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760134619243e-1 5.195561237953e-1 4.372758898997e-1 7.495746752158e-1 4.478088687065e-1 5.083762962322e-1 1.828427613367e-1 5.059948915707e-1 4.608170394292e-2 3.297431510967e-2 2.965680018758e-3 3.339011260173e-2 4.886271882471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995304966863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804607694567e-1 5.185321381114e-1 4.410281290580e-1 7.509296680369e-1 4.554699175693e-1 5.052479253532e-1 1.789013541091e-1 5.007981776958e-1 4.588437654265e-2 3.334204231734e-2 3.479059648566e-3 3.281082806190e-2 4.842058090212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994190754984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786051701640e-1 5.183127683271e-1 4.488938420120e-1 7.559628546360e-1 4.395493431450e-1 5.065938808046e-1 1.761942009612e-1 5.056357393433e-1 4.814244847189e-2 3.343795444374e-2 2.649885957823e-3 3.344916954217e-2 4.676349717475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994093490223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825808581444e-1 5.166580246787e-1 4.479158549016e-1 7.607621854089e-1 4.466600638544e-1 4.999354209239e-1 1.718812828341e-1 5.061508604994e-1 4.664656160282e-2 3.252904599779e-2 2.141313470883e-3 3.251619300106e-2 4.771582490538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996091504647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812226095221e-1 5.172441339163e-1 4.440804822566e-1 7.600852939841e-1 4.488229630752e-1 5.079248903980e-1 1.729659423562e-1 5.028082418419e-1 4.749839281298e-2 3.234008420235e-2 1.830492456976e-3 3.213300597749e-2 4.713497184724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994886102143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786907157395e-1 5.178634371005e-1 4.488118137416e-1 7.533722835382e-1 4.459969064857e-1 5.032953110676e-1 1.802559736220e-1 5.028635595428e-1 4.772855043326e-2 3.252825020535e-2 3.046017760922e-3 3.373971022065e-2 4.669357268512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019464375388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997514251158e-1 5.062092357128e-1 4.784056333639e-1 7.524986754683e-1 4.496053951763e-1 4.673661278664e-1 1.883684125775e-1 5.148450590656e-1 4.557161608672e-2 2.512590262937e-2 6.478690299274e-3 3.654945265624e-2 4.868874937007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996514624858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751166322274e-1 5.201837277346e-1 4.425810124042e-1 7.527076074756e-1 4.461407227524e-1 5.090115315942e-1 1.803960700175e-1 5.050241315533e-1 4.841954067693e-2 3.381959080310e-2 2.611618738192e-3 3.382138072252e-2 4.668105815781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995127822091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793393536564e-1 5.178928220724e-1 4.497009958074e-1 7.557415963099e-1 4.416804693575e-1 5.023421200633e-1 1.783817637905e-1 5.058227843551e-1 4.791698037486e-2 3.338644176601e-2 2.905160149108e-3 3.330104895859e-2 4.671628542948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019639097919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007241666204e-1 5.063254272852e-1 4.542010709283e-1 7.551492265885e-1 4.803037121406e-1 4.988475801946e-1 1.862597728698e-1 4.762525294371e-1 4.698493455829e-2 3.276935166048e-2 6.378517245733e-3 2.854713126112e-2 4.689567712846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997625081303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957234220492e-1 5.836152387296e-1 3.926688489727e-1 5.927837642338e-1 4.062529745876e-1 5.348133061615e-1 2.939416671179e-1 5.122133992522e-1 4.974057329141e-2 6.356745092008e-2 5.737751507464e-2 5.800445895987e-2 5.692246195249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997658452072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745479774594e-1 5.203971037219e-1 4.498965291698e-1 7.571757242381e-1 4.413957735535e-1 4.992014547502e-1 1.806405791451e-1 5.076918500549e-1 4.771575472887e-2 3.416129428349e-2 2.260777649453e-3 3.521836216144e-2 4.735527115554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009113872226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855224990887e-1 5.153310041444e-1 4.765965791840e-1 7.531852058274e-1 4.421278401797e-1 4.659924864713e-1 1.860691230395e-1 5.223319888921e-1 4.563617149858e-2 2.491160368919e-2 6.449482310045e-3 3.588447949372e-2 4.907540840697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971493116793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960200538900e-1 5.873509698313e-1 3.998654365167e-1 5.709678145103e-1 3.877944724960e-1 5.446009992385e-1 2.828795891246e-1 5.262056027550e-1 4.994302053806e-2 5.507382461935e-2 6.488930646426e-2 5.574751550717e-2 5.015451130191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037327194266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141561726107e-1 4.979995526550e-1 4.722819948238e-1 7.718738038198e-1 4.712520670783e-1 4.717387046357e-1 1.820574104294e-1 4.954901112985e-1 4.645330444151e-2 2.679601377330e-2 9.172435828360e-3 2.955725937015e-2 4.849836350172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022041332132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930124415588e-1 5.103630344817e-1 4.472956314024e-1 7.677234073371e-1 4.691226992343e-1 5.024501990213e-1 1.766042243934e-1 4.895728922618e-1 4.731162405494e-2 3.674722322821e-2 4.956618497266e-3 2.877448147642e-2 4.810685518437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005570535274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840266391056e-1 5.137336090143e-1 4.458237249865e-1 7.736464334866e-1 4.535098058620e-1 4.992716431025e-1 1.715762032278e-1 4.984188210931e-1 4.640066017664e-2 3.412737077230e-2 1.793303963139e-3 3.564281207041e-2 4.759950841330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000003193770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777688460858e-1 5.176098208974e-1 4.477066517781e-1 7.509541984034e-1 4.513193293972e-1 4.988321317177e-1 1.837393961297e-1 5.035993460705e-1 4.685321581123e-2 3.492782599453e-2 2.892206390791e-3 3.615093846156e-2 4.764928663173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993916524757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771849309888e-1 5.196963198784e-1 4.467251399655e-1 7.513412022756e-1 4.420849510032e-1 5.089281384250e-1 1.795154349001e-1 5.025314628870e-1 4.904959135412e-2 3.360936069489e-2 2.502285270064e-3 3.449160136669e-2 4.625610574727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980171824648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895835773757e-1 5.865940343412e-1 3.877046204346e-1 5.889475933360e-1 3.900312585461e-1 5.463305167619e-1 2.877928995524e-1 5.235988092260e-1 5.025303796906e-2 6.033755345801e-2 5.854328806218e-2 5.606270374818e-2 5.439193183623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983049284011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899604900734e-1 5.881474267307e-1 3.864042822704e-1 5.790836390674e-1 3.923950184265e-1 5.497826271500e-1 2.916421216252e-1 5.224819557282e-1 5.047392519416e-2 5.994136277682e-2 6.472433438093e-2 5.588852692577e-2 5.212357366178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014063147541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900512233982e-1 5.127590698926e-1 4.708758172759e-1 7.600571436250e-1 4.422969155323e-1 4.723985125087e-1 1.813732118915e-1 5.227441486223e-1 4.632533516241e-2 2.539131228712e-2 5.160509955172e-3 3.549223891953e-2 4.913770847058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997056726243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776536338572e-1 5.184735025771e-1 4.472087597233e-1 7.535510494743e-1 4.446533885720e-1 5.058744450719e-1 1.791782747814e-1 5.059546759458e-1 4.798024811785e-2 3.332218773091e-2 2.440134038355e-3 3.398650967530e-2 4.677991667756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997206362478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781566008036e-1 5.185655877611e-1 4.405732453770e-1 7.577334801766e-1 4.437351759634e-1 5.090591256352e-1 1.764843987777e-1 5.090928441936e-1 4.723971031355e-2 3.312375847665e-2 1.845914175180e-3 3.357383934208e-2 4.802268148263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013207082401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903118531754e-1 5.110671531509e-1 4.404098147917e-1 7.564560907627e-1 4.693703103089e-1 5.140675728010e-1 1.839592629857e-1 4.858114613673e-1 4.785600581371e-2 3.343292702053e-2 5.137655504912e-3 2.807714896390e-2 4.724982575419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994487036763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779781467673e-1 5.191082456537e-1 4.481413865744e-1 7.536874737296e-1 4.407578446102e-1 5.086755527659e-1 1.766850513502e-1 5.048366522404e-1 4.852641410178e-2 3.374164285288e-2 2.525346457247e-3 3.335569948839e-2 4.646758017125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993708152024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800382185019e-1 5.183721470730e-1 4.392822910202e-1 7.513006935347e-1 4.504297930606e-1 5.054593442892e-1 1.787855607164e-1 5.060561285574e-1 4.575101366405e-2 3.318124272662e-2 3.055417092174e-3 3.301442541364e-2 4.898187637450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978041163181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896104850194e-1 5.868134198141e-1 4.210331175143e-1 5.585833728909e-1 3.890753936630e-1 4.989825058988e-1 2.967385443194e-1 5.592802521787e-1 5.169836583976e-2 4.706132046950e-2 6.860634289439e-2 6.332172856678e-2 4.723631411241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017467971386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914356470141e-1 5.114621036401e-1 4.610136895599e-1 7.507604745869e-1 4.634608649684e-1 5.027004763755e-1 1.887199235548e-1 4.856404063410e-1 4.767260415107e-2 3.228594869165e-2 7.062605022105e-3 2.850641929366e-2 4.674680818648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997920131540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753033062498e-1 5.198727820276e-1 4.432788487066e-1 7.588973355801e-1 4.441238490664e-1 5.079926152916e-1 1.758671787788e-1 5.081533311752e-1 4.775225827300e-2 3.486708725590e-2 1.726832290973e-3 3.257165250567e-2 4.751305433795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001375726045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809339173737e-1 5.158457249853e-1 4.475065076692e-1 7.648144302690e-1 4.436214793072e-1 5.052938342108e-1 1.755848455769e-1 5.031639586250e-1 4.816423891620e-2 3.538634343102e-2 2.081348637571e-3 3.270297495872e-2 4.627612208444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996429293065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776275769242e-1 5.183805975466e-1 4.390031552417e-1 7.556427758188e-1 4.519164699714e-1 5.112684716361e-1 1.786201553208e-1 4.982383343070e-1 4.765773976463e-2 3.598700245521e-2 2.712738087482e-3 3.245751148036e-2 4.691676451081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018602572394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939801472369e-1 5.077291486180e-1 4.638677718419e-1 7.654986449902e-1 4.477449654576e-1 5.043007175849e-1 1.813909745682e-1 4.902732540038e-1 4.960617257900e-2 3.364507108539e-2 5.662885980991e-3 2.932462436338e-2 4.557819408364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002904594006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817868699530e-1 5.164997028735e-1 4.499190976321e-1 7.604097914341e-1 4.411418724927e-1 5.099179285876e-1 1.743355884006e-1 5.024807784711e-1 4.962860532065e-2 3.682631432237e-2 1.932601898582e-3 3.272840904256e-2 4.529703357700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997945282576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775635790580e-1 5.188274028581e-1 4.455392801486e-1 7.617159484384e-1 4.499276598919e-1 5.029906162022e-1 1.723922781294e-1 5.042150258683e-1 4.716125484103e-2 3.593047901654e-2 1.824411416399e-3 3.235250450646e-2 4.750484220029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013937335600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924167730511e-1 5.102922733024e-1 4.434872774696e-1 7.521721427204e-1 4.735303020810e-1 5.108465807458e-1 1.865181020077e-1 4.823942376733e-1 4.760592381135e-2 3.369584793980e-2 6.141514909683e-3 2.763207473075e-2 4.720428515711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998469746549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803032998889e-1 5.172668226928e-1 4.408613005247e-1 7.605382933372e-1 4.453231051849e-1 5.077751218535e-1 1.748166273975e-1 5.074541419828e-1 4.691322463327e-2 3.368697431463e-2 1.831718636882e-3 3.358401752657e-2 4.811509857512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997412302445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804529891656e-1 5.171136308993e-1 4.421687124505e-1 7.614436287995e-1 4.470142864402e-1 5.067816908219e-1 1.727251347288e-1 5.065196236930e-1 4.714901386358e-2 3.355927431007e-2 1.716306616344e-3 3.311021322477e-2 4.765779743173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998634058796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809122698599e-1 5.169729841659e-1 4.446000671845e-1 7.597727380425e-1 4.422936071870e-1 5.061189770132e-1 1.757865652400e-1 5.084637171016e-1 4.780288121686e-2 3.257636621603e-2 2.067523257082e-3 3.411420763351e-2 4.715215467860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988572806351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897838519698e-1 5.866391371055e-1 3.999145539775e-1 5.889869271648e-1 3.857007459285e-1 5.383853101887e-1 2.929596041831e-1 5.229401195474e-1 5.087704860414e-2 5.945631742336e-2 5.977095016164e-2 5.933920362205e-2 5.381903647421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975785072881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884776121325e-1 5.874754426023e-1 3.825353686802e-1 5.768286580621e-1 4.002583648275e-1 5.509963397989e-1 2.898970951797e-1 5.216062039556e-1 4.855628876234e-2 6.073367035652e-2 6.360845120281e-2 5.197519372079e-2 5.283638359944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016140786409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938132237192e-1 5.087212371473e-1 4.644068866124e-1 7.641342149895e-1 4.474535195838e-1 4.787870664489e-1 1.800049120961e-1 5.176797607929e-1 4.642061699524e-2 2.657015816386e-2 4.661218212897e-3 3.437561133677e-2 4.911236031059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995574267231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738539406189e-1 5.205230879310e-1 4.477294379722e-1 7.517721708037e-1 4.411871411699e-1 5.039714470745e-1 1.796003848664e-1 5.097225113865e-1 4.790576051074e-2 3.540325346175e-2 2.196623347354e-3 3.460273091538e-2 4.710577717279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022864733675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008880791046e-1 5.056671267932e-1 4.606455084837e-1 7.658477331167e-1 4.566884048674e-1 4.812811631450e-1 1.757168078050e-1 5.122336899678e-1 4.636808590859e-2 2.706817329756e-2 3.370903562411e-3 3.693260795639e-2 5.015644966654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015892531262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969165537661e-1 5.083069795503e-1 4.409030090968e-1 7.615033762302e-1 4.686850630707e-1 5.124515919521e-1 1.785516483335e-1 4.860107638549e-1 4.858278303968e-2 3.358379607512e-2 3.995406608592e-3 2.923005192699e-2 4.717150775682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997941162623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800735258575e-1 5.170956121226e-1 4.492019207910e-1 7.627970630832e-1 4.414114977700e-1 5.052479288565e-1 1.757267203471e-1 5.027114874362e-1 4.848291061056e-2 3.405692327448e-2 2.379551531273e-3 3.269805210447e-2 4.605796883845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998504249368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798234071111e-1 5.174615223608e-1 4.402649771234e-1 7.630265287264e-1 4.506044405702e-1 5.058586958119e-1 1.720510475205e-1 5.057071393942e-1 4.691991154672e-2 3.473699647036e-2 1.778306995405e-3 3.239666073381e-2 4.787461500315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983053132885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835649654294e-1 5.890150353345e-1 3.997347256484e-1 5.832490130359e-1 3.854272005358e-1 5.376278047547e-1 2.976777387368e-1 5.226078453382e-1 5.103315885013e-2 5.994372668371e-2 6.052405719993e-2 5.890913356916e-2 5.373872776879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013038068273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967713384244e-1 5.082599694404e-1 4.497529522807e-1 7.555712150960e-1 4.672068091523e-1 5.029791359680e-1 1.822651020024e-1 4.879961506510e-1 4.728866048081e-2 3.253388418195e-2 5.149243004836e-3 2.967639024990e-2 4.758721733998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992343320026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778950569693e-1 5.193496471360e-1 4.426090780921e-1 7.538815692505e-1 4.449674758496e-1 5.070259717919e-1 1.781359696821e-1 5.053695779395e-1 4.789739571370e-2 3.301796238535e-2 2.615213408882e-3 3.263991815281e-2 4.693848365396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992607649820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766096986425e-1 5.189370838879e-1 4.501999697769e-1 7.529530208091e-1 4.373064559843e-1 5.014571071520e-1 1.803618615709e-1 5.116498090926e-1 4.773332962377e-2 3.225281718594e-2 2.752615953807e-3 3.350063312957e-2 4.689324701064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015009533665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966777914246e-1 5.081067901718e-1 4.445320793578e-1 7.514121430264e-1 4.744434298775e-1 5.090883550191e-1 1.877060707359e-1 4.814402999515e-1 4.740146792133e-2 3.338768362383e-2 6.541936993737e-3 2.725438395785e-2 4.701710160363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976926534927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863333108722e-1 5.881472912637e-1 3.837503173035e-1 5.717489997272e-1 4.034031497629e-1 5.491561844013e-1 2.962349954016e-1 5.182791092732e-1 4.885345115595e-2 6.099944349776e-2 6.514499423242e-2 5.281493757633e-2 5.206035045923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015864471381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932666079846e-1 5.098595422875e-1 4.677146067173e-1 7.593140156150e-1 4.452635720025e-1 4.784491050370e-1 1.803242015112e-1 5.195720035409e-1 4.651110947630e-2 2.622056632762e-2 4.977960589948e-3 3.553783917270e-2 4.885334111871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997111552796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795831321072e-1 5.182227712498e-1 4.446269183093e-1 7.569331614447e-1 4.419604948135e-1 5.061971943407e-1 1.777899248494e-1 5.057000947296e-1 4.819354986334e-2 3.348986066504e-2 2.449787344811e-3 3.490982558998e-2 4.705483748831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993587357519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778811161130e-1 5.188943933780e-1 4.434472035730e-1 7.580639268698e-1 4.436224359162e-1 5.092250753810e-1 1.733747287271e-1 5.073250528430e-1 4.765703455051e-2 3.239912050298e-2 1.838561797437e-3 3.263380945798e-2 4.722489840854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999476748205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775269160699e-1 5.182067655403e-1 4.441456808255e-1 7.562967764153e-1 4.435277407099e-1 5.061472207348e-1 1.800209710347e-1 5.092171364318e-1 4.708104507620e-2 3.319614474530e-2 2.463720424820e-3 3.369976629427e-2 4.794686390214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999254311689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807527445835e-1 5.166711376611e-1 4.529400122917e-1 7.573690690985e-1 4.428513105015e-1 4.983821645594e-1 1.779013147253e-1 5.068237882559e-1 4.747039762517e-2 3.320309104113e-2 3.002168946824e-3 3.488095348837e-2 4.700615891069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018663573140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947128556180e-1 5.084076132248e-1 4.749895823809e-1 7.535933974765e-1 4.468271992726e-1 4.713859026850e-1 1.869985350587e-1 5.193935623496e-1 4.585060235577e-2 2.581984126181e-2 6.240788020994e-3 3.590815328046e-2 4.853554015478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994550533992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790363470453e-1 5.187335087732e-1 4.402321917311e-1 7.506699898122e-1 4.476252328114e-1 5.049661798804e-1 1.792060252596e-1 5.087031864106e-1 4.622278954516e-2 3.298803217552e-2 2.798288398273e-3 3.432645464316e-2 4.904230750625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995090275074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813370731684e-1 5.172621080536e-1 4.471215294955e-1 7.612902353318e-1 4.430645223332e-1 5.059423966753e-1 1.706431264920e-1 5.068561708846e-1 4.779154277392e-2 3.219385993220e-2 1.857224771665e-3 3.281612659082e-2 4.691435857129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998099091485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813271517610e-1 5.163122465863e-1 4.514867866794e-1 7.596728554331e-1 4.458224920193e-1 5.012270227990e-1 1.754959211488e-1 5.032362838968e-1 4.769862833948e-2 3.225234658840e-2 2.552832267634e-3 3.447181822749e-2 4.654270573819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997600105792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806502888588e-1 5.173226754931e-1 4.428450297074e-1 7.606470392906e-1 4.442626975009e-1 5.070910891096e-1 1.741987067360e-1 5.079636702855e-1 4.749403620948e-2 3.249059692177e-2 2.313926862187e-3 3.293509172421e-2 4.738525709213e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991992769850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204767596548e0 4.063123083928e-1 1.167246909681e0 1.138105779475e0 1.872114970732e0 1.466840772092e-1 7.682545285854e-2 -6.809589849567e-2 5.201528769554e-3 1.699654579262e-2 1.261263288793e-2 9.657567440518e-3 3.563298559155e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989004698737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205870246550e0 4.054386281277e-1 1.692269971205e0 1.130547988410e0 1.353835328927e0 -1.288745494032e-2 7.492825277324e-2 9.149092452619e-2 3.920421613433e-3 1.133577293332e-2 1.270229203194e-2 1.486120472065e-2 4.691121858710e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985114642888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204469263917e0 4.068115959005e-1 1.693970829771e0 1.125247543454e0 1.353026347287e0 -1.229569843444e-2 7.511382810441e-2 9.150252414687e-2 3.790177512697e-3 1.141998270988e-2 1.263650689635e-2 1.491705285307e-2 4.504688769520e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996481339071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213200306335e0 4.016100463241e-1 1.175645112141e0 1.138178612879e0 1.872861165484e0 1.393633907840e-1 7.730965964346e-2 -6.933627976851e-2 5.220382020420e-3 1.707440315933e-2 1.219717981415e-2 9.705225090908e-3 3.452135163963e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993027225943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222017300956e0 3.967222007343e-1 1.688045518294e0 1.142051602339e0 1.347259227973e0 -1.275570597119e-2 7.431180970358e-2 8.828552589067e-2 4.059049865975e-3 1.111158270020e-2 1.251210740505e-2 1.462328410963e-2 4.783721943472e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990700733848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211299230245e0 4.022430074209e-1 1.696046195306e0 1.126345446683e0 1.351888868711e0 -1.314341729420e-2 7.563278309928e-2 9.269774211112e-2 4.127581985732e-3 1.122272453401e-2 1.279764013291e-2 1.476578647294e-2 4.777144440395e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995147903788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227767963775e0 3.944352745073e-1 1.173011283386e0 1.137712571615e0 1.870334900959e0 1.386638270009e-1 7.441764614624e-2 -6.794219943089e-2 4.860382369804e-3 1.665522512817e-2 1.247159461216e-2 9.164591851596e-3 3.594841868786e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995190831813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221284703171e0 3.991578586021e-1 1.657898704255e0 1.125253825796e0 1.397634303518e0 -5.044533258015e-3 7.597855130692e-2 7.507617500484e-2 3.759239594726e-3 1.147272952658e-2 1.236810838860e-2 1.548095087240e-2 4.870215034600e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954154423920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.164568679594e0 4.289035129242e-1 1.134582125507e0 1.109129451043e0 1.840588130879e0 1.840313872851e-1 8.777728967449e-2 -4.664467469880e-2 5.372026429776e-3 1.736783424652e-2 1.477019087348e-2 9.593668473324e-3 4.114801688468e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986383954073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207844497979e0 4.061758981354e-1 1.664422165075e0 1.118874035352e0 1.380772136131e0 -4.477044530532e-3 8.092671789798e-2 8.330061495250e-2 3.878998894128e-3 1.161442276717e-2 1.245519838760e-2 1.574402226396e-2 4.852290767522e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978356747821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200437782516e0 4.100586351777e-1 1.681684313286e0 1.114680410148e0 1.365029100565e0 -7.240681640575e-3 7.829225295330e-2 8.792103128476e-2 3.728879774463e-3 1.148757860408e-2 1.254776812203e-2 1.525289988012e-2 4.476777151336e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978399066673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193820195022e0 4.126185168438e-1 1.698846654595e0 1.115169907431e0 1.339005986259e0 -9.880374145971e-3 7.870855078065e-2 1.017284533464e-1 4.062406570538e-3 1.136096292946e-2 1.315055005923e-2 1.505819816646e-2 4.749058816096e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971034001663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190457339445e0 4.154681476351e-1 1.683301641271e0 1.110627825553e0 1.343736264042e0 -5.766611499515e-3 8.118344093917e-2 1.033176563842e-1 4.128247860883e-3 1.150846589031e-2 1.310517919744e-2 1.517433698948e-2 4.792067954083e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970257539764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185110077299e0 4.177888474971e-1 1.680840732105e0 1.108455617801e0 1.346617087413e0 -2.834008121026e-3 8.078576620208e-2 1.045285328730e-1 4.061943880485e-3 1.146197551211e-2 1.349860918501e-2 1.511048385636e-2 4.831874260531e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000451462530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233709693211e0 3.910094295758e-1 1.693325072075e0 1.138933191018e0 1.360115831441e0 -1.622405992303e-2 7.276683103589e-2 8.050385508062e-2 3.827376335401e-3 1.105806190674e-2 1.221379663553e-2 1.454250742764e-2 4.669876710415e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981514233549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205482993607e0 4.059391005576e-1 1.163816866201e0 1.126631690684e0 1.855227857573e0 1.548535657764e-1 7.968842757649e-2 -5.861553078798e-2 5.277121697559e-3 1.674730536508e-2 1.322565492833e-2 9.284985119422e-3 3.954195251335e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988568932975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215149486114e0 4.006977923170e-1 1.177143385341e0 1.127041033495e0 1.859795313246e0 1.493014475907e-1 7.506148062945e-2 -6.351671823691e-2 5.171978408489e-3 1.648117166356e-2 1.318245287428e-2 9.216324215139e-3 3.843785317427e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973118529877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189527001869e0 4.152867918069e-1 1.683349082851e0 1.118792671434e0 1.339504705734e0 -3.870214667021e-3 7.859667300021e-2 1.031951701824e-1 4.134607301828e-3 1.145808125413e-2 1.334913221587e-2 1.506384564124e-2 4.730981252934e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.287576474558e-2" y3="-2.447912014353e-2" z3="6.291338078302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190064236531e0" y3="6.856779620354e-1" z3="-1.041421888897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168250413546e0" y3="2.128351840914e0" z3="-2.659000539138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.888041561605e-2" y3="2.885980745698e0" z3="6.734356763406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512708757004e0" y3="-1.001655022744e-2" z3="1.211411638086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269560345213e0" y3="6.815457263009e-1" z3="-1.768116185220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274801123490e0" y3="2.183336641508e0" z3="-1.109012765161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509685946095e0" y3="2.866850485321e0" z3="2.117849599217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946439171257e0" y3="1.137821387104e-2" z3="1.144839414601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706296207343e0" y3="7.165936912152e-1" z3="9.102073709718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682285501089e0" y3="2.140253467007e0" z3="1.040607165489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901844725084e0" y3="2.885445709462e0" z3="-1.128663393829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372979135195e0" y3="-1.783569018789e-2" z3="2.176206386344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176232530053e0" y3="6.872551325829e-1" z3="-8.998773742554e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198823742786e0" y3="2.136080737718e0" z3="-2.409410177825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395880343142e0" y3="2.874884400255e0" z3="1.015965264242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875620471992e0" y3="-1.642830321561e-2" z3="1.212563706735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636619716181e0" y3="6.843805547739e-1" z3="-1.885516473461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645203446695e0" y3="2.183689576385e0" z3="-6.783227151998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866591763403e0" y3="2.857738643814e0" z3="3.085425045860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229778971496e1" y3="-1.208354111796e-2" z3="2.213775074482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106149336132e1" y3="6.998948813247e-1" z3="2.090023240867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106391749741e1" y3="2.141465431956e0" z3="2.862539601811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227120903986e1" y3="2.864936873425e0" z3="2.874795933604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471962651681e1" y3="1.037646260071e-2" z3="1.188577087737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351394308128e1" y3="6.886996924530e-1" z3="1.257392202523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348179556263e1" y3="2.141179479742e0" z3="-7.960591097310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475564856151e1" y3="2.894503752599e0" z3="-8.796193127330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724647036107e1" y3="-1.778961056582e-2" z3="-2.498427622483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594782753066e1" y3="7.420165234780e-1" z3="-2.921495648770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599846043111e1" y3="2.161227595214e0" z3="1.226045640526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719380484845e1" y3="2.829332617544e0" z3="1.207760261214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969596756053e1" y3="1.368261036507e-2" z3="8.232041175447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846669371288e1" y3="7.341424741722e-1" z3="9.543560461612e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842389231176e1" y3="2.106872772921e0" z3="4.282419512698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964607436306e1" y3="2.862141750810e0" z3="-1.635741088619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353723994856e-2" y3="4.249563049088e0" z3="2.647816393789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233599551804e0" y3="4.961989298786e0" z3="2.691503566293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227315109100e0" y3="6.389750306834e0" z3="3.365413804305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.439900118341e-3" y3="7.095382206759e0" z3="3.611143734614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492811320695e0" y3="4.279827237993e0" z3="3.621125660215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251631527145e0" y3="4.984522908634e0" z3="3.785033573709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240485223868e0" y3="6.381584479230e0" z3="3.982014493396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473359870550e0" y3="7.116672614209e0" z3="3.314502244406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932718815586e0" y3="4.293283704387e0" z3="2.489095441201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715351533527e0" y3="4.989109099075e0" z3="3.840864312019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727603796301e0" y3="6.409869765022e0" z3="3.132023150170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926893704075e0" y3="7.080089937282e0" z3="8.346956525921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384177818670e0" y3="4.246361037491e0" z3="2.735865125706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148668714268e0" y3="4.969588978135e0" z3="2.705168095192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163737598762e0" y3="6.390710614122e0" z3="1.756462200763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387383739282e0" y3="7.059655729658e0" z3="6.016071181572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845950059386e0" y3="4.262690970092e0" z3="4.337204256345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614140641818e0" y3="4.964288260070e0" z3="3.698375154621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610885269925e0" y3="6.367064922189e0" z3="2.312759229986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847066028987e0" y3="7.058537345508e0" z3="1.730249026042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228969376821e1" y3="4.261605940679e0" z3="3.976063072488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107085231201e1" y3="4.976535169011e0" z3="4.729564852909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105381031607e1" y3="6.393540597260e0" z3="3.636833721801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229842173395e1" y3="7.119658131741e0" z3="3.226814527167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475103028271e1" y3="4.305222369478e0" z3="2.573529289285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353412347281e1" y3="4.988248252140e0" z3="3.757995566246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353208980290e1" y3="6.398132243526e0" z3="4.169255666238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476288374525e1" y3="7.100363333900e0" z3="3.479023706998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721749896474e1" y3="4.265218969651e0" z3="1.811681426545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598113416222e1" y3="4.986865990145e0" z3="2.511990316800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596878421966e1" y3="6.387727124368e0" z3="2.604291969468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717135003697e1" y3="7.118539208720e0" z3="-9.171705276423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967204022688e1" y3="4.273912296406e0" z3="1.716685139145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843071446882e1" y3="4.940799598050e0" z3="1.741253596829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846687013028e1" y3="6.369521014671e0" z3="-9.705327244665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968653355995e1" y3="7.104006381983e0" z3="1.845116865074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.725484618052e-2" y3="8.489087329076e0" z3="2.176361567642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227364418302e0" y3="9.213031779526e0" z3="2.167917737286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227343923828e0" y3="1.064729851868e1" z3="2.036561087564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.341727782725e-2" y3="1.137135554762e1" z3="1.024911927795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454485133347e0" y3="8.481625899855e0" z3="1.644870673441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214537876482e0" y3="9.180153350496e0" z3="-6.916153267605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239753994879e0" y3="1.066135383059e1" z3="-1.540790571069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499381575699e0" y3="1.136116999845e1" z3="1.463568472330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906243938254e0" y3="8.483581267474e0" z3="-3.245843883643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647769047381e0" y3="9.231589702734e0" z3="-1.960927190552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697595274861e0" y3="1.066364821620e1" z3="1.110947862933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922378515133e0" y3="1.134643041551e1" z3="2.615003454234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416290909681e0" y3="8.493070378795e0" z3="-2.201108292416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160832155542e0" y3="9.261166500846e0" z3="-3.286721940535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157140469935e0" y3="1.065967798749e1" z3="1.108280643444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368052557404e0" y3="1.132811570793e1" z3="2.697441613508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835851166450e0" y3="8.477600213249e0" z3="-1.769049593557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623841899923e0" y3="9.234907897956e0" z3="7.006380687475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615118007490e0" y3="1.060516444741e1" z3="1.917318200546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858899313516e0" y3="1.132435400478e1" z3="2.287070306250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231888317119e1" y3="8.468834147122e0" z3="3.940213545067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111042797808e1" y3="9.223478319189e0" z3="-2.683674310750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108462751736e1" y3="1.065736530013e1" z3="5.027570419635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228817866976e1" y3="1.135479659613e1" z3="1.367162781083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479093281927e1" y3="8.502029398895e0" z3="1.246542660052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355879652829e1" y3="9.152014813778e0" z3="-2.114298584647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353869162427e1" y3="1.069762997510e1" z3="-2.054664273896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477817634817e1" y3="1.138405944789e1" z3="7.208352410828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721186442134e1" y3="8.551255787025e0" z3="1.432041217630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598366701586e1" y3="9.235974462992e0" z3="1.146002386253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598718789094e1" y3="1.066497967145e1" z3="7.536670111949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722691633219e1" y3="1.133635585758e1" z3="1.426134177358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966251700877e1" y3="8.505790818038e0" z3="2.103774315960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842694202926e1" y3="9.222941974167e0" z3="2.110153932608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843208482485e1" y3="1.064752424473e1" z3="2.536705171106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967478771988e1" y3="1.135551314852e1" z3="2.640405074374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.826847476040e-4" y3="1.274930848544e1" z3="8.447711836971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201309519934e0" y3="1.348732003465e1" z3="1.848861401536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218924298102e0" y3="1.488819345249e1" z3="5.088200569153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.520658477933e-3" y3="1.560706764555e1" z3="-3.451990668072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499534829868e0" y3="1.275448796202e1" z3="2.254959362796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267735473100e0" y3="1.343120341135e1" z3="-1.658462220419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286887703669e0" y3="1.489166758766e1" z3="-3.256171147997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003689353e0" y3="1.561679169166e1" z3="6.409805146246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921948204958e0" y3="1.276053762372e1" z3="4.136475127663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696203708208e0" y3="1.346949859536e1" z3="3.367971250432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689646664351e0" y3="1.490336664459e1" z3="2.622923992136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921222986845e0" y3="1.560551938643e1" z3="2.787295779297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380454394007e0" y3="1.275068774953e1" z3="4.055472705565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156664363340e0" y3="1.346901614434e1" z3="4.279314098198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159040968699e0" y3="1.488297759042e1" z3="3.249422119722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382023503219e0" y3="1.555481370321e1" z3="1.672137925400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852200199381e0" y3="1.273402161121e1" z3="3.097659734037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605331515018e0" y3="1.345390732688e1" z3="3.335771323504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586338689989e0" y3="1.485120093555e1" z3="1.823344987261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816460281086e0" y3="1.556580949838e1" z3="-1.899440828056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229938143832e1" y3="1.274869027541e1" z3="3.362579888360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107088658896e1" y3="1.342379248626e1" z3="3.028739951203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109890628394e1" y3="1.482911182061e1" z3="-7.006348742551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233775878974e1" y3="1.557007876891e1" z3="5.813261317674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473708014319e1" y3="1.278382061573e1" z3="2.047641720894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353452003009e1" y3="1.347497929621e1" z3="3.040225345850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352780078181e1" y3="1.490825044732e1" z3="2.246353301308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477748819067e1" y3="1.563570553384e1" z3="2.434211109546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725437653926e1" y3="1.277444676871e1" z3="-7.821168814135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596663296311e1" y3="1.352474717683e1" z3="-3.956604414984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600062778021e1" y3="1.494715364031e1" z3="2.556738204367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722494870619e1" y3="1.561985293048e1" z3="2.826594649392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968309670865e1" y3="1.277854351863e1" z3="2.725890143973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848085624825e1" y3="1.349889703564e1" z3="2.097628171572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846630963545e1" y3="1.489653250051e1" z3="2.448679890785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969360381971e1" y3="1.560225495505e1" z3="1.874814369594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.484558715935e-3" y3="1.708171053238e1" z3="-1.990103160738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225492166146e0" y3="1.775339353468e1" z3="1.848299221459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212730970730e0" y3="1.916066052472e1" z3="2.498442999067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.280379518744e-2" y3="1.985774045637e1" z3="1.863339046149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478788863775e0" y3="1.702051261287e1" z3="1.459427236232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269420612939e0" y3="1.775839592483e1" z3="6.074449657629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264529048906e0" y3="1.913719541385e1" z3="1.798404604066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501488720522e0" y3="1.985437693610e1" z3="2.327778579028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909502810345e0" y3="1.700348084478e1" z3="1.878081666304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708916869101e0" y3="1.772391128189e1" z3="2.482706009082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717230194125e0" y3="1.914783421034e1" z3="2.444176235003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945269816824e0" y3="1.986538398463e1" z3="1.847542752033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405487692163e0" y3="1.697561834211e1" z3="-1.919794388994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125264324651e0" y3="1.772835988597e1" z3="-1.404828013058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162142419541e0" y3="1.916571342108e1" z3="9.190129478788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380620464198e0" y3="1.984486950286e1" z3="7.962886978400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848944875923e0" y3="1.702637340916e1" z3="-2.026535878611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642308136236e0" y3="1.772871947018e1" z3="9.664150766565e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628314097003e0" y3="1.912585261070e1" z3="6.540353780343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855951327916e0" y3="1.983340907131e1" z3="1.336165760233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230001798003e1" y3="1.698660570079e1" z3="-2.704395638667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105793774526e1" y3="1.771680110965e1" z3="-2.437326598667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107752180763e1" y3="1.911989815499e1" z3="9.989937878229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230986378233e1" y3="1.984525661920e1" z3="1.313945718745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479648685438e1" y3="1.702881290371e1" z3="1.427949119831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357963141070e1" y3="1.774473057199e1" z3="-2.141705370021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354156410631e1" y3="1.917694273831e1" z3="4.208551605028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475489652109e1" y3="1.987118412687e1" z3="5.069295314142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723043787783e1" y3="1.703458090023e1" z3="3.147385740844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600518248858e1" y3="1.773832048159e1" z3="2.234231510231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600659163602e1" y3="1.915637186157e1" z3="9.002336497787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721845225830e1" y3="1.983396468106e1" z3="7.241383758059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969094831008e1" y3="1.703800014531e1" z3="2.393141837751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845968002184e1" y3="1.774388716381e1" z3="3.163377649386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844880109913e1" y3="1.915508134313e1" z3="2.404247612162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967746953555e1" y3="1.987217947267e1" z3="2.171281301935e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.130004457273e-1" y3="1.644049246449e1" z3="-1.521512865867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708411929584e0" y3="1.731207530540e1" z3="-1.422149140248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299214778046e1" y3="1.735555600383e1" z3="-1.499021070873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401812210518e0" y3="1.404078946386e1" z3="-1.500353412837e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045648646964e1" y3="1.506646509394e1" z3="-1.389798638247e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659584623974e1" y3="1.319394327721e1" z3="-1.314219382112e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.238787288078e0" y3="9.886035657281e0" z3="-1.380851518490e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890996167830e0" y3="8.932964060126e0" z3="-1.535802379454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353636912748e1" y3="9.936963188894e0" z3="-1.428567324512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142768390892e0" y3="8.822015504295e0" z3="-1.515674647258e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043310565166e1" y3="8.810893251078e0" z3="-1.483993265950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780063713298e1" y3="6.715769309609e0" z3="-1.343731799400e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.850631960664e0" y3="2.571874948434e0" z3="-1.462946452456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.499146136519e0" y3="2.594293574861e0" z3="-1.417886806737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405384828753e1" y3="2.574661970502e0" z3="-1.353094272877e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297978855484e0" y3="1.465963653549e0" z3="-1.395750517948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.703243949361e0" y3="1.497605371514e0" z3="-1.381275471497e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660775189155e1" y3="3.253240298013e-1" z3="-1.515182669139e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0129,-.0245,.0629;-1.1901,.6857,-.0104;-1.1683,2.1284,-.2659;.0289,2.886,.0673;2.5127,-.01,.1211;1.2696,.6815,-.1768;1.2748,2.1833,-.1109;2.5097,2.8669,.2118;4.9464,.0114,.1145;3.7063,.7166,.091;3.6823,2.1403,.1041;4.9018,2.8854,-.1129;7.373,-.0178,.0218;6.1762,.6873,-.009;6.1988,2.1361,-.2409;7.3959,2.8749,.1016;9.8756,-.0164,.1213;8.6366,.6844,-.1886;8.6452,2.1837,-.0678;9.8666,2.8577,.3085;12.2978,-.0121,.2214;11.0615,.6999,.209;11.0639,2.1415,.2863;12.2712,2.8649,.2875;14.7196,.0104,.0119;13.5139,.6887,.1257;13.4818,2.1412,-.0796;14.7556,2.8945,-.088;17.2465,-.0178,-.2498;15.9478,.742,-.2921;15.9985,2.1612,.0123;17.1938,2.8293,.1208;19.696,.0137,.0823;18.4667,.7341,.001;18.4239,2.1069,.0428;19.6461,2.8621,-.1636;.0135,4.2496,.2648;-1.2336,4.962,.2692;-1.2273,6.3898,.3365;-.0014,7.0954,.3611;2.4928,4.2798,.3621;1.2516,4.9845,.3785;1.2405,6.3816,.3982;2.4734,7.1167,.3315;4.9327,4.2933,.2489;3.7154,4.9891,.3841;3.7276,6.4099,.3132;4.9269,7.0801,.0835;7.3842,4.2464,.2736;6.1487,4.9696,.2705;6.1637,6.3907,.1756;7.3874,7.0597,.0602;9.846,4.2627,.4337;8.6141,4.9643,.3698;8.6109,6.3671,.2313;9.8471,7.0585,.173;12.2897,4.2616,.3976;11.0709,4.9765,.473;11.0538,6.3935,.3637;12.2984,7.1197,.3227;14.751,4.3052,.2574;13.5341,4.9882,.3758;13.5321,6.3981,.4169;14.7629,7.1004,.3479;17.2175,4.2652,.1812;15.9811,4.9869,.2512;15.9688,6.3877,.2604;17.1714,7.1185,-.0917;19.672,4.2739,.1717;18.4307,4.9408,.1741;18.4669,6.3695,-.0971;19.6865,7.104,.1845;-.0273,8.4891,.2176;-1.2274,9.213,.2168;-1.2273,10.6473,.2037;-.0134,11.3714,.1025;2.4545,8.4816,.1645;1.2145,9.1802,-.0692;1.2398,10.6614,-.1541;2.4994,11.3612,.1464;4.9062,8.4836,-.3246;3.6478,9.2316,-.1961;3.6976,10.6636,.1111;4.9224,11.3464,.2615;7.4163,8.4931,-.2201;6.1608,9.2612,-.3287;6.1571,10.6597,.1108;7.3681,11.3281,.2697;9.8359,8.4776,-.1769;8.6238,9.2349,.0701;8.6151,10.6052,.1917;9.8589,11.3244,.2287;12.3189,8.4688,.0394;11.1104,9.2235,-.2684;11.0846,10.6574,.0503;12.2882,11.3548,.1367;14.7909,8.502,.1247;13.5588,9.152,-.2114;13.5387,10.6976,-.2055;14.7782,11.3841,.0721;17.2119,8.5513,.1432;15.9837,9.236,.1146;15.9872,10.665,.0754;17.2269,11.3364,.1426;19.6625,8.5058,.2104;18.4269,9.2229,.211;18.4321,10.6475,.2537;19.6748,11.3555,.264;.0009,12.7493,.0845;-1.2013,13.4873,.1849;-1.2189,14.8882,.0509;-.0085,15.6071,-.3452;2.4995,12.7545,.2255;1.2677,13.4312,-.1658;1.2869,14.8917,-.3256;2.496,15.6168,.0641;4.9219,12.7605,.4136;3.6962,13.4695,.3368;3.6896,14.9034,.2623;4.9212,15.6055,.2787;7.3805,12.7507,.4055;6.1567,13.469,.4279;6.159,14.883,.3249;7.382,15.5548,.1672;9.8522,12.734,.3098;8.6053,13.4539,.3336;8.5863,14.8512,.1823;9.8165,15.5658,-.1899;12.2994,12.7487,.3363;11.0709,13.4238,.3029;11.0989,14.8291,-.0701;12.3378,15.5701,.0581;14.7371,12.7838,.2048;13.5345,13.475,.304;13.5278,14.9083,.2246;14.7775,15.6357,.2434;17.2544,12.7744,-.0782;15.9666,13.5247,-.0396;16.0006,14.9472,.2557;17.2249,15.6199,.2827;19.6831,12.7785,.2726;18.4809,13.4989,.2098;18.4663,14.8965,.2449;19.6936,15.6023,.1875;.0055,17.0817,-.199;-1.2255,17.7534,.1848;-1.2127,19.1607,.2498;.0228,19.8577,.1863;2.4788,17.0205,.1459;1.2694,17.7584,.0607;1.2645,19.1372,.1798;2.5015,19.8544,.2328;4.9095,17.0035,.1878;3.7089,17.7239,.2483;3.7172,19.1478,.2444;4.9453,19.8654,.1848;7.4055,16.9756,-.192;6.1253,17.7284,-.1405;6.1621,19.1657,.0919;7.3806,19.8449,.0796;9.8489,17.0264,-.0203;8.6423,17.7287,.0097;8.6283,19.1259,.0654;9.856,19.8334,.1336;12.3,16.9866,-.2704;11.0579,17.7168,-.0244;11.0775,19.1199,.0999;12.3099,19.8453,.1314;14.7965,17.0288,.1428;13.5796,17.7447,-.2142;13.5416,19.1769,.0421;14.7549,19.8712,.0507;17.2304,17.0346,.3147;16.0052,17.7383,.2234;16.0066,19.1564,.09;17.2185,19.834,.0724;19.6909,17.038,.2393;18.4597,17.7439,.3163;18.4488,19.1551,.2404;19.6775,19.8722,.2171;-.113,16.4405,-1.5215;6.7084,17.3121,-1.4221;12.9921,17.3556,-1.499;1.4018,14.0408,-1.5004;10.4565,15.0665,-1.3898;16.5958,13.1939,-1.3142;1.2388,9.886,-1.3809;6.891,8.933,-1.5358;13.5364,9.937,-1.4286;4.1428,8.822,-1.5157;10.4331,8.8109,-1.484;17.8006,6.7158,-1.3437;-1.8506,2.5719,-1.4629;5.4991,2.5943,-1.4179;14.0538,2.5747,-1.3531;1.298,1.466,-1.3958;8.7032,1.4976,-1.3813;16.6078,.3253,-1.5152;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="104">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.287576474558e-2" y3="-2.447912014353e-2" z3="6.291338078302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190064236531e0" y3="6.856779620354e-1" z3="-1.041421888897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.168250413546e0" y3="2.128351840914e0" z3="-2.659000539138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.888041561605e-2" y3="2.885980745698e0" z3="6.734356763406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512708757004e0" y3="-1.001655022744e-2" z3="1.211411638086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269560345213e0" y3="6.815457263009e-1" z3="-1.768116185220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274801123490e0" y3="2.183336641508e0" z3="-1.109012765161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509685946095e0" y3="2.866850485321e0" z3="2.117849599217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946439171257e0" y3="1.137821387104e-2" z3="1.144839414601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706296207343e0" y3="7.165936912152e-1" z3="9.102073709718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682285501089e0" y3="2.140253467007e0" z3="1.040607165489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901844725084e0" y3="2.885445709462e0" z3="-1.128663393829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372979135195e0" y3="-1.783569018789e-2" z3="2.176206386344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.176232530053e0" y3="6.872551325829e-1" z3="-8.998773742554e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.198823742786e0" y3="2.136080737718e0" z3="-2.409410177825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.395880343142e0" y3="2.874884400255e0" z3="1.015965264242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.875620471992e0" y3="-1.642830321561e-2" z3="1.212563706735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.636619716181e0" y3="6.843805547739e-1" z3="-1.885516473461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645203446695e0" y3="2.183689576385e0" z3="-6.783227151998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866591763403e0" y3="2.857738643814e0" z3="3.085425045860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229778971496e1" y3="-1.208354111796e-2" z3="2.213775074482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106149336132e1" y3="6.998948813247e-1" z3="2.090023240867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106391749741e1" y3="2.141465431956e0" z3="2.862539601811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227120903986e1" y3="2.864936873425e0" z3="2.874795933604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471962651681e1" y3="1.037646260071e-2" z3="1.188577087737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351394308128e1" y3="6.886996924530e-1" z3="1.257392202523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348179556263e1" y3="2.141179479742e0" z3="-7.960591097310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475564856151e1" y3="2.894503752599e0" z3="-8.796193127330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724647036107e1" y3="-1.778961056582e-2" z3="-2.498427622483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594782753066e1" y3="7.420165234780e-1" z3="-2.921495648770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599846043111e1" y3="2.161227595214e0" z3="1.226045640526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719380484845e1" y3="2.829332617544e0" z3="1.207760261214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969596756053e1" y3="1.368261036507e-2" z3="8.232041175447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846669371288e1" y3="7.341424741722e-1" z3="9.543560461612e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842389231176e1" y3="2.106872772921e0" z3="4.282419512698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964607436306e1" y3="2.862141750810e0" z3="-1.635741088619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353723994856e-2" y3="4.249563049088e0" z3="2.647816393789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233599551804e0" y3="4.961989298786e0" z3="2.691503566293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227315109100e0" y3="6.389750306834e0" z3="3.365413804305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.439900118341e-3" y3="7.095382206759e0" z3="3.611143734614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492811320695e0" y3="4.279827237993e0" z3="3.621125660215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251631527145e0" y3="4.984522908634e0" z3="3.785033573709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240485223868e0" y3="6.381584479230e0" z3="3.982014493396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473359870550e0" y3="7.116672614209e0" z3="3.314502244406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932718815586e0" y3="4.293283704387e0" z3="2.489095441201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715351533527e0" y3="4.989109099075e0" z3="3.840864312019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727603796301e0" y3="6.409869765022e0" z3="3.132023150170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926893704075e0" y3="7.080089937282e0" z3="8.346956525921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384177818670e0" y3="4.246361037491e0" z3="2.735865125706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148668714268e0" y3="4.969588978135e0" z3="2.705168095192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163737598762e0" y3="6.390710614122e0" z3="1.756462200763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387383739282e0" y3="7.059655729658e0" z3="6.016071181572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845950059386e0" y3="4.262690970092e0" z3="4.337204256345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614140641818e0" y3="4.964288260070e0" z3="3.698375154621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610885269925e0" y3="6.367064922189e0" z3="2.312759229986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847066028987e0" y3="7.058537345508e0" z3="1.730249026042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228969376821e1" y3="4.261605940679e0" z3="3.976063072488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107085231201e1" y3="4.976535169011e0" z3="4.729564852909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105381031607e1" y3="6.393540597260e0" z3="3.636833721801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229842173395e1" y3="7.119658131741e0" z3="3.226814527167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475103028271e1" y3="4.305222369478e0" z3="2.573529289285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353412347281e1" y3="4.988248252140e0" z3="3.757995566246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353208980290e1" y3="6.398132243526e0" z3="4.169255666238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476288374525e1" y3="7.100363333900e0" z3="3.479023706998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721749896474e1" y3="4.265218969651e0" z3="1.811681426545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598113416222e1" y3="4.986865990145e0" z3="2.511990316800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596878421966e1" y3="6.387727124368e0" z3="2.604291969468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717135003697e1" y3="7.118539208720e0" z3="-9.171705276423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967204022688e1" y3="4.273912296406e0" z3="1.716685139145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843071446882e1" y3="4.940799598050e0" z3="1.741253596829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846687013028e1" y3="6.369521014671e0" z3="-9.705327244665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968653355995e1" y3="7.104006381983e0" z3="1.845116865074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.725484618052e-2" y3="8.489087329076e0" z3="2.176361567642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227364418302e0" y3="9.213031779526e0" z3="2.167917737286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227343923828e0" y3="1.064729851868e1" z3="2.036561087564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.341727782725e-2" y3="1.137135554762e1" z3="1.024911927795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454485133347e0" y3="8.481625899855e0" z3="1.644870673441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214537876482e0" y3="9.180153350496e0" z3="-6.916153267605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239753994879e0" y3="1.066135383059e1" z3="-1.540790571069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499381575699e0" y3="1.136116999845e1" z3="1.463568472330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906243938254e0" y3="8.483581267474e0" z3="-3.245843883643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.647769047381e0" y3="9.231589702734e0" z3="-1.960927190552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697595274861e0" y3="1.066364821620e1" z3="1.110947862933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922378515133e0" y3="1.134643041551e1" z3="2.615003454234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416290909681e0" y3="8.493070378795e0" z3="-2.201108292416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160832155542e0" y3="9.261166500846e0" z3="-3.286721940535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157140469935e0" y3="1.065967798749e1" z3="1.108280643444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.368052557404e0" y3="1.132811570793e1" z3="2.697441613508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835851166450e0" y3="8.477600213249e0" z3="-1.769049593557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623841899923e0" y3="9.234907897956e0" z3="7.006380687475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615118007490e0" y3="1.060516444741e1" z3="1.917318200546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858899313516e0" y3="1.132435400478e1" z3="2.287070306250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231888317119e1" y3="8.468834147122e0" z3="3.940213545067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111042797808e1" y3="9.223478319189e0" z3="-2.683674310750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108462751736e1" y3="1.065736530013e1" z3="5.027570419635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228817866976e1" y3="1.135479659613e1" z3="1.367162781083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479093281927e1" y3="8.502029398895e0" z3="1.246542660052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355879652829e1" y3="9.152014813778e0" z3="-2.114298584647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353869162427e1" y3="1.069762997510e1" z3="-2.054664273896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477817634817e1" y3="1.138405944789e1" z3="7.208352410828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721186442134e1" y3="8.551255787025e0" z3="1.432041217630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598366701586e1" y3="9.235974462992e0" z3="1.146002386253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598718789094e1" y3="1.066497967145e1" z3="7.536670111949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722691633219e1" y3="1.133635585758e1" z3="1.426134177358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966251700877e1" y3="8.505790818038e0" z3="2.103774315960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842694202926e1" y3="9.222941974167e0" z3="2.110153932608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843208482485e1" y3="1.064752424473e1" z3="2.536705171106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967478771988e1" y3="1.135551314852e1" z3="2.640405074374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.826847476040e-4" y3="1.274930848544e1" z3="8.447711836971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201309519934e0" y3="1.348732003465e1" z3="1.848861401536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218924298102e0" y3="1.488819345249e1" z3="5.088200569153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.520658477933e-3" y3="1.560706764555e1" z3="-3.451990668072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499534829868e0" y3="1.275448796202e1" z3="2.254959362796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267735473100e0" y3="1.343120341135e1" z3="-1.658462220419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286887703669e0" y3="1.489166758766e1" z3="-3.256171147997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496003689353e0" y3="1.561679169166e1" z3="6.409805146246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921948204958e0" y3="1.276053762372e1" z3="4.136475127663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696203708208e0" y3="1.346949859536e1" z3="3.367971250432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689646664351e0" y3="1.490336664459e1" z3="2.622923992136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921222986845e0" y3="1.560551938643e1" z3="2.787295779297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380454394007e0" y3="1.275068774953e1" z3="4.055472705565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156664363340e0" y3="1.346901614434e1" z3="4.279314098198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159040968699e0" y3="1.488297759042e1" z3="3.249422119722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382023503219e0" y3="1.555481370321e1" z3="1.672137925400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852200199381e0" y3="1.273402161121e1" z3="3.097659734037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605331515018e0" y3="1.345390732688e1" z3="3.335771323504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586338689989e0" y3="1.485120093555e1" z3="1.823344987261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.816460281086e0" y3="1.556580949838e1" z3="-1.899440828056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229938143832e1" y3="1.274869027541e1" z3="3.362579888360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107088658896e1" y3="1.342379248626e1" z3="3.028739951203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109890628394e1" y3="1.482911182061e1" z3="-7.006348742551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233775878974e1" y3="1.557007876891e1" z3="5.813261317674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473708014319e1" y3="1.278382061573e1" z3="2.047641720894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353452003009e1" y3="1.347497929621e1" z3="3.040225345850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352780078181e1" y3="1.490825044732e1" z3="2.246353301308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477748819067e1" y3="1.563570553384e1" z3="2.434211109546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725437653926e1" y3="1.277444676871e1" z3="-7.821168814135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596663296311e1" y3="1.352474717683e1" z3="-3.956604414984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600062778021e1" y3="1.494715364031e1" z3="2.556738204367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722494870619e1" y3="1.561985293048e1" z3="2.826594649392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968309670865e1" y3="1.277854351863e1" z3="2.725890143973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848085624825e1" y3="1.349889703564e1" z3="2.097628171572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846630963545e1" y3="1.489653250051e1" z3="2.448679890785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969360381971e1" y3="1.560225495505e1" z3="1.874814369594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.484558715935e-3" y3="1.708171053238e1" z3="-1.990103160738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225492166146e0" y3="1.775339353468e1" z3="1.848299221459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212730970730e0" y3="1.916066052472e1" z3="2.498442999067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.280379518744e-2" y3="1.985774045637e1" z3="1.863339046149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478788863775e0" y3="1.702051261287e1" z3="1.459427236232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269420612939e0" y3="1.775839592483e1" z3="6.074449657629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264529048906e0" y3="1.913719541385e1" z3="1.798404604066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501488720522e0" y3="1.985437693610e1" z3="2.327778579028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909502810345e0" y3="1.700348084478e1" z3="1.878081666304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708916869101e0" y3="1.772391128189e1" z3="2.482706009082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717230194125e0" y3="1.914783421034e1" z3="2.444176235003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945269816824e0" y3="1.986538398463e1" z3="1.847542752033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405487692163e0" y3="1.697561834211e1" z3="-1.919794388994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125264324651e0" y3="1.772835988597e1" z3="-1.404828013058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162142419541e0" y3="1.916571342108e1" z3="9.190129478788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380620464198e0" y3="1.984486950286e1" z3="7.962886978400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848944875923e0" y3="1.702637340916e1" z3="-2.026535878611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642308136236e0" y3="1.772871947018e1" z3="9.664150766565e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628314097003e0" y3="1.912585261070e1" z3="6.540353780343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855951327916e0" y3="1.983340907131e1" z3="1.336165760233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230001798003e1" y3="1.698660570079e1" z3="-2.704395638667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105793774526e1" y3="1.771680110965e1" z3="-2.437326598667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107752180763e1" y3="1.911989815499e1" z3="9.989937878229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230986378233e1" y3="1.984525661920e1" z3="1.313945718745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479648685438e1" y3="1.702881290371e1" z3="1.427949119831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357963141070e1" y3="1.774473057199e1" z3="-2.141705370021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354156410631e1" y3="1.917694273831e1" z3="4.208551605028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475489652109e1" y3="1.987118412687e1" z3="5.069295314142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723043787783e1" y3="1.703458090023e1" z3="3.147385740844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600518248858e1" y3="1.773832048159e1" z3="2.234231510231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600659163602e1" y3="1.915637186157e1" z3="9.002336497787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721845225830e1" y3="1.983396468106e1" z3="7.241383758059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969094831008e1" y3="1.703800014531e1" z3="2.393141837751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845968002184e1" y3="1.774388716381e1" z3="3.163377649386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844880109913e1" y3="1.915508134313e1" z3="2.404247612162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967746953555e1" y3="1.987217947267e1" z3="2.171281301935e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.130004457273e-1" y3="1.644049246449e1" z3="-1.521512865867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.708411929584e0" y3="1.731207530540e1" z3="-1.422149140248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299214778046e1" y3="1.735555600383e1" z3="-1.499021070873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401812210518e0" y3="1.404078946386e1" z3="-1.500353412837e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045648646964e1" y3="1.506646509394e1" z3="-1.389798638247e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659584623974e1" y3="1.319394327721e1" z3="-1.314219382112e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.238787288078e0" y3="9.886035657281e0" z3="-1.380851518490e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890996167830e0" y3="8.932964060126e0" z3="-1.535802379454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353636912748e1" y3="9.936963188894e0" z3="-1.428567324512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142768390892e0" y3="8.822015504295e0" z3="-1.515674647258e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043310565166e1" y3="8.810893251078e0" z3="-1.483993265950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780063713298e1" y3="6.715769309609e0" z3="-1.343731799400e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.850631960664e0" y3="2.571874948434e0" z3="-1.462946452456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.499146136519e0" y3="2.594293574861e0" z3="-1.417886806737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405384828753e1" y3="2.574661970502e0" z3="-1.353094272877e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297978855484e0" y3="1.465963653549e0" z3="-1.395750517948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.703243949361e0" y3="1.497605371514e0" z3="-1.381275471497e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660775189155e1" y3="3.253240298013e-1" z3="-1.515182669139e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0129,-.0245,.0629;-1.1901,.6857,-.0104;-1.1683,2.1284,-.2659;.0289,2.886,.0673;2.5127,-.01,.1211;1.2696,.6815,-.1768;1.2748,2.1833,-.1109;2.5097,2.8669,.2118;4.9464,.0114,.1145;3.7063,.7166,.091;3.6823,2.1403,.1041;4.9018,2.8854,-.1129;7.373,-.0178,.0218;6.1762,.6873,-.009;6.1988,2.1361,-.2409;7.3959,2.8749,.1016;9.8756,-.0164,.1213;8.6366,.6844,-.1886;8.6452,2.1837,-.0678;9.8666,2.8577,.3085;12.2978,-.0121,.2214;11.0615,.6999,.209;11.0639,2.1415,.2863;12.2712,2.8649,.2875;14.7196,.0104,.0119;13.5139,.6887,.1257;13.4818,2.1412,-.0796;14.7556,2.8945,-.088;17.2465,-.0178,-.2498;15.9478,.742,-.2921;15.9985,2.1612,.0123;17.1938,2.8293,.1208;19.696,.0137,.0823;18.4667,.7341,.001;18.4239,2.1069,.0428;19.6461,2.8621,-.1636;.0135,4.2496,.2648;-1.2336,4.962,.2692;-1.2273,6.3898,.3365;-.0014,7.0954,.3611;2.4928,4.2798,.3621;1.2516,4.9845,.3785;1.2405,6.3816,.3982;2.4734,7.1167,.3315;4.9327,4.2933,.2489;3.7154,4.9891,.3841;3.7276,6.4099,.3132;4.9269,7.0801,.0835;7.3842,4.2464,.2736;6.1487,4.9696,.2705;6.1637,6.3907,.1756;7.3874,7.0597,.0602;9.846,4.2627,.4337;8.6141,4.9643,.3698;8.6109,6.3671,.2313;9.8471,7.0585,.173;12.2897,4.2616,.3976;11.0709,4.9765,.473;11.0538,6.3935,.3637;12.2984,7.1197,.3227;14.751,4.3052,.2574;13.5341,4.9882,.3758;13.5321,6.3981,.4169;14.7629,7.1004,.3479;17.2175,4.2652,.1812;15.9811,4.9869,.2512;15.9688,6.3877,.2604;17.1714,7.1185,-.0917;19.672,4.2739,.1717;18.4307,4.9408,.1741;18.4669,6.3695,-.0971;19.6865,7.104,.1845;-.0273,8.4891,.2176;-1.2274,9.213,.2168;-1.2273,10.6473,.2037;-.0134,11.3714,.1025;2.4545,8.4816,.1645;1.2145,9.1802,-.0692;1.2398,10.6614,-.1541;2.4994,11.3612,.1464;4.9062,8.4836,-.3246;3.6478,9.2316,-.1961;3.6976,10.6636,.1111;4.9224,11.3464,.2615;7.4163,8.4931,-.2201;6.1608,9.2612,-.3287;6.1571,10.6597,.1108;7.3681,11.3281,.2697;9.8359,8.4776,-.1769;8.6238,9.2349,.0701;8.6151,10.6052,.1917;9.8589,11.3244,.2287;12.3189,8.4688,.0394;11.1104,9.2235,-.2684;11.0846,10.6574,.0503;12.2882,11.3548,.1367;14.7909,8.502,.1247;13.5588,9.152,-.2114;13.5387,10.6976,-.2055;14.7782,11.3841,.0721;17.2119,8.5513,.1432;15.9837,9.236,.1146;15.9872,10.665,.0754;17.2269,11.3364,.1426;19.6625,8.5058,.2104;18.4269,9.2229,.211;18.4321,10.6475,.2537;19.6748,11.3555,.264;.0009,12.7493,.0845;-1.2013,13.4873,.1849;-1.2189,14.8882,.0509;-.0085,15.6071,-.3452;2.4995,12.7545,.2255;1.2677,13.4312,-.1658;1.2869,14.8917,-.3256;2.496,15.6168,.0641;4.9219,12.7605,.4136;3.6962,13.4695,.3368;3.6896,14.9034,.2623;4.9212,15.6055,.2787;7.3805,12.7507,.4055;6.1567,13.469,.4279;6.159,14.883,.3249;7.382,15.5548,.1672;9.8522,12.734,.3098;8.6053,13.4539,.3336;8.5863,14.8512,.1823;9.8165,15.5658,-.1899;12.2994,12.7487,.3363;11.0709,13.4238,.3029;11.0989,14.8291,-.0701;12.3378,15.5701,.0581;14.7371,12.7838,.2048;13.5345,13.475,.304;13.5278,14.9083,.2246;14.7775,15.6357,.2434;17.2544,12.7744,-.0782;15.9666,13.5247,-.0396;16.0006,14.9472,.2557;17.2249,15.6199,.2827;19.6831,12.7785,.2726;18.4809,13.4989,.2098;18.4663,14.8965,.2449;19.6936,15.6023,.1875;.0055,17.0817,-.199;-1.2255,17.7534,.1848;-1.2127,19.1607,.2498;.0228,19.8577,.1863;2.4788,17.0205,.1459;1.2694,17.7584,.0607;1.2645,19.1372,.1798;2.5015,19.8544,.2328;4.9095,17.0035,.1878;3.7089,17.7239,.2483;3.7172,19.1478,.2444;4.9453,19.8654,.1848;7.4055,16.9756,-.192;6.1253,17.7284,-.1405;6.1621,19.1657,.0919;7.3806,19.8449,.0796;9.8489,17.0264,-.0203;8.6423,17.7287,.0097;8.6283,19.1259,.0654;9.856,19.8334,.1336;12.3,16.9866,-.2704;11.0579,17.7168,-.0244;11.0775,19.1199,.0999;12.3099,19.8453,.1314;14.7965,17.0288,.1428;13.5796,17.7447,-.2142;13.5416,19.1769,.0421;14.7549,19.8712,.0507;17.2304,17.0346,.3147;16.0052,17.7383,.2234;16.0066,19.1564,.09;17.2185,19.834,.0724;19.6909,17.038,.2393;18.4597,17.7439,.3163;18.4488,19.1551,.2404;19.6775,19.8722,.2171;-.113,16.4405,-1.5215;6.7084,17.3121,-1.4221;12.9921,17.3556,-1.499;1.4018,14.0408,-1.5004;10.4565,15.0665,-1.3898;16.5958,13.1939,-1.3142;1.2388,9.886,-1.3809;6.891,8.933,-1.5358;13.5364,9.937,-1.4286;4.1428,8.822,-1.5157;10.4331,8.8109,-1.484;17.8006,6.7158,-1.3437;-1.8506,2.5719,-1.4629;5.4991,2.5943,-1.4179;14.0538,2.5747,-1.3531;1.298,1.466,-1.3958;8.7032,1.4976,-1.3813;16.6078,.3253,-1.5152;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4613365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1025287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0197376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9108797</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3252500</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1016457</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4315682</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1845218</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332200</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4323924</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2986022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0366823</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4312377</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3790942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0364236</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4296942</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4094373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334755</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4291368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4162842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4291686</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4199591</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0338590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4291123</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4232924</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0339729</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4290246</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4249356</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0337813</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4290023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4259211</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0337261</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4290520</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4270926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0337741</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.427915</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.318331944358e-3 7.849951438462e-3 -2.167900385232e-2 -7.703358405916e-4 -1.691426753421e-2 -7.787171675399e-3 3.182894647292e-2 -2.558736016579e-2 -1.880595484964e-2 1.171858935508e-2 1.901006743502e-2 -1.299311157015e-3 3.505809255268e-3 -2.096031533243e-2 -3.043510430143e-2 -3.038154770095e-2 -4.653018750938e-2 -8.974046240522e-4 3.406171285562e-3 4.320473060880e-2 4.638033869239e-3 -2.509786094105e-2 8.523396099610e-2 9.582106424591e-3 4.373150860664e-2 -1.810426406011e-3 6.345706286733e-3 9.684233058962e-3 1.671255657190e-2 -1.940515011301e-2 3.875532294876e-2 -5.866458450796e-2 -1.612287112563e-2 6.330103659321e-3 2.848526677815e-2 -1.119830389430e-2 -5.749316955070e-2 2.479383052507e-2 -3.770441532609e-2 3.580605460590e-2 -2.506460994558e-2 -5.693404140042e-2 -2.597478089662e-3 -1.531224462627e-2 -2.348946467487e-2 3.474813261331e-2 2.980798272455e-2 -9.743008648503e-4 -1.237075420600e-2 -6.560735475587e-2 
-3.316897269294e-2 -2.553756417154e-2 2.559949450401e-4 5.162800299909e-2 -1.643111771103e-2 -6.396571461434e-2 -5.674637893282e-2 -8.569677083940e-3 8.436200585557e-2 4.669571546800e-2 -9.112315194045e-3 -9.898034666440e-3 1.657032372189e-2 5.614120275347e-2 2.577700265468e-3 -1.226989004954e-2 2.007342232207e-3 1.529535695605e-2 4.042141086522e-2 -1.605678689572e-2 5.467931122044e-2 2.806389423045e-2 4.982074786640e-3 -4.143973129227e-3 -3.030657448363e-2 4.647183438585e-2 4.094915240968e-2 -3.611094201750e-2 7.602860364694e-3 -6.824043176691e-2 1.134454902622e-2 4.993919680370e-2 -8.796799342980e-3 1.110487902056e-2 -6.018607959310e-2 3.579278786805e-2 -4.376458067829e-2 1.350807488290e-2 -2.117616278508e-2 -4.274183685523e-2 4.483431492360e-3 2.492002692735e-2 -2.887936035580e-2 -3.276721108494e-2 -3.237021886336e-2 -4.759457505374e-2 -4.558646092919e-3 7.765839754004e-2 -1.720650031221e-2 6.409872929631e-2 -6.721752832844e-2 -2.431798724590e-2 -4.035500246950e-3 4.630628315569e-2 -4.567790143888e-2 
-2.616722216626e-2 -1.403023258355e-2 -2.781123801632e-2 -4.319164856608e-3 6.147616935993e-3 5.564663085406e-4 2.415285399757e-2 -1.633281192428e-2 3.189990364136e-2 -9.495433171241e-2 3.510620551761e-4 2.428819087869e-2 2.500819307753e-2 -9.708515211087e-3 4.890996674050e-2 -2.437549109436e-2 -1.645570662653e-2 -5.741772210482e-5 5.092070103741e-2 -2.211009380496e-2 1.129809063803e-2 -3.302151339991e-2 -3.591213063274e-2 2.710846041151e-2 1.254759343724e-2 -3.789620203424e-2 -3.782521088686e-3 2.167109791661e-2 -5.067669898763e-3 3.571691888734e-3 -2.875156576223e-2 -5.338664186079e-2 1.623548144690e-2 4.986685714316e-2 1.680187838866e-2 -9.719773627604e-3 4.884984376834e-3 -1.984220999174e-2 -5.100930965226e-3 -5.517700902857e-3 -5.608653764383e-2 -3.335963617634e-2 -3.081559426993e-2 3.053021622511e-2 -8.657103062447e-3 7.121003321704e-3 4.007061560097e-2 -2.498308759634e-2 -3.564302383470e-2 2.191765382863e-2 1.123842714906e-2 -5.459014081519e-3 -3.599982829398e-2 3.430104721870e-2 6.792440557910e-2 
-4.713518131800e-2 -1.300666926064e-2 -2.919406043598e-2 -7.670899800263e-3 7.922768997849e-2 5.339450138368e-2 1.347351540391e-2 2.903746950788e-2 9.197810332839e-4 -7.065540212615e-2 2.305543557555e-2 -3.550138477759e-2 -6.368925781927e-2 3.927114337717e-2 -1.163369228584e-2 5.044853309264e-2 2.161643527328e-2 1.948624719590e-2 7.888274256928e-3 1.031311507286e-2 -2.654175167793e-2 1.143465194161e-2 1.785096748012e-2 5.031349021301e-2 2.052063503895e-2 4.460776213489e-2 -1.688144476942e-2 5.106697793789e-2 1.448524475766e-2 7.677981631905e-3 -3.463890433345e-2 3.478183395747e-3 -1.933779049926e-2 -4.272508637866e-3 -4.119188009362e-2 2.298072438504e-2 7.096102569269e-3 -3.008009679627e-2 -1.206293469110e-2 2.701503935716e-2 -3.362913330776e-3 -8.851200685703e-3 1.464031168143e-2 -1.102421044343e-2 -3.842689602201e-2 1.192186689052e-2 7.130630785470e-3 2.150656435200e-2 8.363243981510e-3 -2.542786132621e-2 1.974083496591e-3 -1.830506458964e-2 3.774605643479e-2 6.356422669702e-2 -6.755536861579e-2 
6.278397012905e-2 8.957349959127e-3 2.880020041289e-2 4.947658127170e-2 3.038182907312e-3 4.119788485075e-2 3.656159742634e-2 -1.601104122764e-2 1.207156107024e-2 8.152955758792e-3 -1.124452675455e-2 -5.156230812959e-2 -1.051195794919e-2 -1.887761341808e-2 4.867849038051e-2 -4.487869628446e-3 -2.916474663431e-2 8.301062441062e-3 -2.940018732008e-3 1.947321222181e-2 2.074757672069e-2 3.206200448324e-3 -2.942815438006e-2 -9.444691608887e-3 -5.234882683284e-2 -5.342573183886e-3 -2.538368008490e-2 -4.032900300070e-2 -4.670574421584e-2 3.620824221164e-2 5.059868905189e-3 -1.631677699178e-2 -4.287587162900e-2 -1.730274012885e-2 3.824552114772e-2 1.456083108229e-2 -1.500916149299e-2 -6.056553740609e-3 -1.445398912852e-4 -9.630479152226e-3 1.290726299145e-2 -4.245413957848e-2 -3.233059096809e-2 1.189954734773e-2 6.749368369536e-3 4.743700809951e-3 -1.318261011495e-2 -1.663015242015e-2 -2.684566022228e-3 -4.451199683624e-2 1.678578404837e-3 -2.317508849913e-2 9.771699396607e-3 2.844728290487e-2 -2.660206286777e-2 
4.759733824965e-2 -4.510115015776e-2 1.193246896658e-4 -1.193660585851e-2 -3.307739639881e-2 2.104339007723e-2 -2.096084729735e-3 -1.245932238089e-2 -1.321852130485e-2 8.263710955877e-2 -1.328005326859e-2 3.446592092092e-3 9.326112798647e-3 8.745570455548e-3 -2.219925421442e-2 -3.695423920528e-2 8.703071414604e-3 1.475741076741e-2 -1.699568001115e-2 -2.929603039583e-2 -6.923900308657e-3 -3.038017878389e-2 -6.211677772322e-2 -2.097673689666e-3 -1.663833757229e-2 4.464566445206e-2 -2.098493303603e-2 1.615302289786e-2 -5.059613265965e-2 -4.610999431742e-2 1.949616093265e-2 -2.942516115183e-2 4.992593215777e-3 1.664067782105e-2 2.955206460960e-2 7.148400893172e-3 4.726338033840e-2 3.593564410238e-2 -1.999742572219e-2 -6.379000886591e-2 8.498735993519e-3 -4.645112003279e-2 1.656225862173e-3 3.234367302227e-2 3.235743672581e-2 -2.533347525264e-2 5.159790882227e-2 7.098880178169e-3 1.172021818608e-2 -2.611437943354e-2 -1.317507385531e-3 -1.065076965538e-2 -2.342500548412e-2 -1.204040302990e-3 -2.018220796914e-2 
1.134869032531e-2 -3.064479255426e-2 -2.681861830157e-2 1.511387423979e-2 -1.174124693835e-2 2.574367942239e-2 8.521123497590e-2 -2.256397123663e-2 -2.913663367564e-2 -7.079916110850e-2 1.631376971611e-2 -5.030313287169e-2 -1.387461834111e-2 -3.784745558667e-2 3.368135303547e-2 -1.324402462649e-2 -4.956752885721e-2 -2.736410254521e-2 1.221407936184e-1 -6.212739427217e-2 2.940246441362e-2 -4.258670343308e-2 -4.139674164918e-3 -5.946014819118e-2 -5.200055768166e-4 -3.141694573844e-2 8.446194017375e-2 1.855048070492e-2 -1.981506798549e-2 -1.592360938331e-2 4.067209873729e-2 -2.065621687757e-2 -1.514443816778e-2 -1.190047419018e-2 2.677923293134e-2 -3.525270576320e-2 4.164106570580e-2 -1.310716028844e-2 2.156441566198e-2 -6.751513323834e-2 -3.996018377372e-3 2.526011496550e-3 9.699661369689e-3 1.974336736769e-2 3.201937685999e-2 -4.144240441112e-2 1.604165195328e-2 -1.134308988409e-3 1.981201281009e-2 9.800114167567e-3 1.341573527078e-2 4.265539766386e-2 -7.389318351579e-3 3.362061798962e-2 1.031564960951e-2 
-4.391980922432e-3 -4.991167418283e-2 2.608985089453e-2 7.865687748439e-2 5.907296678045e-2 3.288532993406e-3 1.321319298519e-2 -3.603995595775e-3 6.017384031152e-2 -4.983713468502e-2 -1.572331003963e-2 -7.497007076234e-3 -8.602176989011e-3 -2.292567281672e-2 -1.068428566065e-2 -1.517552580088e-2 -9.115402898990e-2 -2.698844748357e-3 4.107792608013e-2 -1.303316958479e-2 4.639861045218e-4 1.060603525499e-3 4.603483016074e-2 -6.630388102588e-2 1.636621259426e-2 -2.862601640362e-2 2.244733211100e-2 2.062809828470e-3 -1.793516451086e-2 -5.503333623962e-2 -2.769914801634e-2 1.504882898166e-2 -3.237742470421e-2 2.336379418160e-2 -2.685067028414e-2 -4.895160544354e-2 -1.454969957424e-2 2.043024704068e-2 2.165551134932e-2 1.832913034702e-2 2.826531885802e-2 1.050337421544e-2 -2.074610606008e-4 -3.258369811671e-2 4.394009465709e-2 -7.197399211554e-3 -4.520642080417e-2 -8.672230709802e-3 3.220094714633e-2 4.381734146211e-2 2.274982527693e-2 1.558689460002e-2 2.276749796008e-2 -4.208036355114e-2 3.699936216215e-3 
-3.922741685048e-2 2.467455945772e-2 1.322808164395e-2 -5.483447596026e-3 5.673692056305e-2 1.297462847375e-2 -4.881489541567e-3 2.083997501387e-2 2.239330334530e-2 9.927907698098e-3 1.483578472590e-3 -6.284324509826e-3 7.304144262170e-2 -9.456907457027e-3 3.461714784096e-2 8.402562972799e-3 9.738236334364e-2 3.751391453177e-2 4.518886854765e-2 -3.848648735372e-2 3.603753889264e-3 -7.966344099670e-2 -4.454104837193e-2 5.162961314861e-2 -2.774970774208e-2 -3.524655071048e-2 9.487463185224e-3 -1.532109132700e-2 5.108592702895e-2 -3.647709838600e-3 1.332520599944e-2 4.874482731716e-3 -9.893340697345e-3 -1.428452726777e-2 6.227932270480e-3 -5.289550986955e-7 1.571268589607e-2 4.475586994030e-2 5.089221753282e-2 -7.397276502961e-2 5.435222484023e-3 3.610763983525e-2 3.880396691451e-2 -5.485336800924e-2 2.504910761443e-2 2.852798343161e-2 1.325663527590e-2 1.874573223408e-2 -1.157466864928e-2 3.667761584568e-2 5.286547620104e-3 2.665380705897e-2 5.943598359089e-2 1.645073450974e-2 -2.812247615521e-3 
-8.311155484179e-2 1.731870870067e-2 -5.870138628158e-2 1.013674933037e-2 -5.265866456624e-2 -1.155121032810e-2 5.513324699223e-2 -1.345793487133e-2 5.062845212539e-3 -8.995584394138e-3 -8.075628388243e-4 1.205926635082e-3 1.499284028324e-2 7.653579431288e-3 -2.830726278032e-2 -1.197653404246e-2 5.534137724784e-2 3.373394758492e-2 6.812951124265e-3 -4.491325097408e-3 2.265317122677e-2 7.876079051215e-3 -1.678701937475e-2 -5.627248191514e-3 1.907391844219e-2 -1.373066718442e-2 7.579584519644e-2 -1.135533505499e-3 3.997748713162e-2 1.063940142310e-2 5.584399187298e-3 3.255882649638e-2 -1.512887389289e-2 5.142779979859e-2 1.826308902316e-2 -5.452488827244e-2 -7.116480696155e-2 2.214342728620e-2 -3.830833840389e-2 -2.506714409817e-2 1.284284362538e-2 -4.998589169631e-2 1.652879349051e-2 2.645170183298e-2 6.207310049255e-2 -7.883854052721e-2 5.802012009080e-3 -2.446799899275e-2 -1.070790327357e-2 3.957426815132e-3 5.191457667842e-3 3.669173267490e-2 1.681221773873e-2 -3.615674984675e-2 -1.487546566917e-2 
6.102610720078e-3 4.604682935162e-2 -2.598843037338e-3 4.475191795421e-3 2.348231880726e-2 1.930662628882e-2 6.128035563170e-2 1.370999447512e-2 4.426149036894e-2 -3.390923548705e-2 3.813371618900e-2 -4.658949252093e-2 2.708293481508e-2 -2.201564240768e-2 -2.542949339868e-2 1.708687308337e-2 -2.439959920800e-4 4.692606151034e-3 1.127738488268e-2 -5.562216058935e-4 -2.238114970909e-2 -3.251305243390e-2 -1.446741432503e-2 -6.684264591640e-2 2.769068203966e-2 5.552604201179e-3 -4.073073469765e-2 -2.615470300963e-2 3.110175035717e-2 1.209765803965e-2 1.030862811769e-2 4.190377433383e-2 4.076915259654e-3 -3.178149987705e-2 -1.122748722339e-2 2.124913038534e-2 -5.376201902987e-2 -4.492004020891e-2 3.305225571087e-2 -6.466092514587e-4 1.670728265041e-2 1.347623491121e-2 -2.916845845344e-2 -2.526569519788e-3 6.992145993380e-2 -2.895634453680e-2 -1.188472660464e-2 -6.799395486407e-3 2.516237395119e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.630539381603e-2 4.371369755321e-3 2.417307372955e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.221407936184e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.276748388734e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.221407936184e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018598698007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934508978135e-1 5.097955823635e-1 4.611004772032e-1 7.600526246829e-1 4.552677403708e-1 5.057706401731e-1 1.803976424726e-1 4.888246850547e-1 4.936159648021e-2 3.330944588556e-2 4.788964601236e-3 3.058747878173e-2 4.589092212356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019011754180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985454266165e-1 5.062776627882e-1 4.653777956955e-1 7.598784969927e-1 4.556656865201e-1 4.764661529984e-1 1.833424893880e-1 5.112188150528e-1 4.597529962858e-2 2.671843362817e-2 5.207605701021e-3 3.529761878525e-2 4.904027038465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989574425099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863499066652e-1 5.876668116390e-1 3.904175592276e-1 5.862594177347e-1 3.930290875699e-1 5.414211675906e-1 3.019390383524e-1 5.131027152945e-1 5.072212707966e-2 6.321332653110e-2 5.970312048139e-2 5.946574554794e-2 5.628440138547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034114937173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130857557793e-1 4.999146526341e-1 4.618151614415e-1 7.643333879465e-1 4.860208392756e-1 5.035439178561e-1 1.848883766844e-1 4.608496745458e-1 4.890437062866e-2 3.021424822924e-2 9.746008175698e-3 2.556176189120e-2 4.523678208464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014182673740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933666591094e-1 5.101225412324e-1 4.515666646229e-1 7.620607871237e-1 4.607238092379e-1 5.071266687968e-1 1.825053779296e-1 4.859101913122e-1 4.794535889487e-2 3.216245453055e-2 5.239542005624e-3 2.869830248949e-2 4.675431645481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992674107117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954486435660e-1 5.841044044858e-1 3.949470142215e-1 5.910395889135e-1 3.953792167300e-1 4.985370012485e-1 2.920035809864e-1 5.562997712604e-1 5.651908200698e-2 5.708829402820e-2 5.991074424178e-2 6.202405800052e-2 4.937270742744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979240819805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936329903588e-1 5.863963760839e-1 3.950520742432e-1 5.797842627511e-1 3.852957803683e-1 5.073186472653e-1 2.867411212008e-1 5.637800425441e-1 5.317643028567e-2 5.058168761586e-2 6.447358110966e-2 6.360217012490e-2 4.940565585368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019224009040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889153826682e-1 5.113921454429e-1 4.565847576939e-1 7.645238956084e-1 4.628820158972e-1 4.993628724418e-1 1.865092493127e-1 4.851215543896e-1 4.762865617399e-2 3.272469863717e-2 6.025203458618e-3 3.020174261863e-2 4.735183469712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989421069283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770736116763e-1 5.193143708945e-1 4.511093691207e-1 7.544425665554e-1 4.333828299521e-1 5.020466862031e-1 1.777491383160e-1 5.113238424757e-1 4.764884697070e-2 3.186185320883e-2 2.699834407254e-3 3.391161087666e-2 4.685650862544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996978640638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745510086577e-1 5.211044152782e-1 4.418354018641e-1 7.498842792346e-1 4.506507767175e-1 5.057298484260e-1 1.811061624849e-1 5.042873262831e-1 4.658662726610e-2 3.510039142353e-2 3.140712549358e-3 3.443838087548e-2 4.856330957765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007514579309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917546592665e-1 5.119497648556e-1 4.301932877291e-1 7.451685436190e-1 4.726676953471e-1 5.155234741844e-1 1.884696023018e-1 4.861346622937e-1 4.638277456344e-2 3.491560366065e-2 6.367902555914e-3 2.877990512738e-2 4.920670380470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974228762805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918466796606e-1 5.856282370206e-1 3.972578923784e-1 5.724600225882e-1 3.839210681297e-1 5.461481871854e-1 2.937067182538e-1 5.252317048718e-1 4.934347521760e-2 5.824081453413e-2 6.751453742231e-2 5.170075342549e-2 5.122867211723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020502000219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964598284364e-1 5.076419957162e-1 4.605845827941e-1 7.697329656642e-1 4.538947521221e-1 5.015641171582e-1 1.775614642276e-1 4.913718477293e-1 4.858099646079e-2 3.256340699019e-2 3.791161927672e-3 2.982535351739e-2 4.692952747459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019126331506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982555877242e-1 5.067101949348e-1 4.643620145542e-1 7.573793122971e-1 4.592312719224e-1 4.781022864758e-1 1.830382355922e-1 5.098401819502e-1 4.527482337586e-2 2.710412399331e-2 4.851279390504e-3 3.586121061178e-2 4.911580868356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992408592357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883705888101e-1 5.857303652385e-1 3.879464033029e-1 5.926137210048e-1 3.958288578106e-1 5.417954407222e-1 3.015005883682e-1 5.090067413920e-1 5.114055499767e-2 6.257956571600e-2 5.888285369717e-2 5.979577617787e-2 5.721713511852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036246311575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109873196801e-1 5.008832850705e-1 4.624066700845e-1 7.676858695536e-1 4.811816883305e-1 5.008395347106e-1 1.870476092082e-1 4.646103316124e-1 4.866163857539e-2 3.029947540311e-2 9.491524185505e-3 2.593591102520e-2 4.621545413537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015231726008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940954655986e-1 5.100042126821e-1 4.555351171246e-1 7.602017029037e-1 4.647975368086e-1 5.040200183138e-1 1.815040853893e-1 4.839469077732e-1 4.739600551781e-2 3.283752096817e-2 5.196731211921e-3 2.867729247566e-2 4.701912924043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992913297581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937218965240e-1 5.848536896727e-1 3.878178955371e-1 5.965315400553e-1 3.948040230464e-1 5.013548779031e-1 2.926453636210e-1 5.549928676190e-1 5.785906297151e-2 5.862497894167e-2 5.814258417842e-2 6.162414763661e-2 4.994036987447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974518275270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920178312234e-1 5.870798992730e-1 4.015070327391e-1 5.679954387063e-1 3.865146818081e-1 5.050271122829e-1 2.907496642608e-1 5.647852988660e-1 5.169897909515e-2 4.756417372727e-2 6.725248777460e-2 6.359961102336e-2 4.872606448945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012062580124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883464440563e-1 5.121228250488e-1 4.574007667902e-1 7.537348253324e-1 4.582828396474e-1 5.022344332852e-1 1.911486944924e-1 4.866846686717e-1 4.808095824451e-2 3.113121809380e-2 6.850210581318e-3 2.949721706318e-2 4.654747881689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997045656719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778138598385e-1 5.188316353127e-1 4.479826979532e-1 7.608139905125e-1 4.433813457010e-1 5.059276237957e-1 1.739936662986e-1 5.044412360902e-1 4.806046506198e-2 3.232684197048e-2 1.834414911227e-3 3.474937125268e-2 4.688850802018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999450805186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811591693977e-1 5.169872622139e-1 4.432413949188e-1 7.565401530029e-1 4.511809473975e-1 5.008209568392e-1 1.778000658670e-1 5.061310592977e-1 4.566362784212e-2 3.343148337229e-2 2.715133943879e-3 3.487502498556e-2 4.890452610776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994779223608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766777580895e-1 5.198359755185e-1 4.361294891381e-1 7.493253550415e-1 4.499576579274e-1 5.071710740063e-1 1.802046237703e-1 5.080043174291e-1 4.567293089372e-2 3.369373558140e-2 2.641948649426e-3 3.567131828796e-2 4.979303927442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014672695745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940350159546e-1 5.092991245212e-1 4.450959254464e-1 7.602763347310e-1 4.762256681296e-1 5.088982294272e-1 1.837181254797e-1 4.765789401751e-1 4.724361229565e-2 3.236068827276e-2 6.515717000265e-3 2.744462266469e-2 4.698069164680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012928510200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971271724811e-1 5.083930417330e-1 4.487944267416e-1 7.475273469809e-1 4.681455512058e-1 5.041059564180e-1 1.877095508351e-1 4.883046847939e-1 4.729172126735e-2 3.414136036403e-2 5.977147035626e-3 2.787860915878e-2 4.753194118493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023907951405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974540577225e-1 5.064722328736e-1 4.683062256862e-1 7.725566950875e-1 4.541317449871e-1 4.753490735225e-1 1.777463781259e-1 5.099116394958e-1 4.626883349608e-2 2.635230679077e-2 4.565270189962e-3 3.556101396336e-2 4.923247946353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986615277513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907454488752e-1 5.883410637434e-1 3.868275475096e-1 5.738339629688e-1 4.115338102891e-1 5.451292160355e-1 2.939102921294e-1 5.137100663131e-1 4.857107292187e-2 6.229583026413e-2 6.390863093816e-2 5.421291881314e-2 5.359541671172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975249512010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866639996571e-1 5.911390979011e-1 3.923580119606e-1 5.833723547280e-1 3.775985849191e-1 5.482265915044e-1 2.843256679658e-1 5.308965169523e-1 5.112384393536e-2 5.690334040736e-2 5.942793366328e-2 6.080340332229e-2 5.241016509335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977582541216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926795681430e-1 5.840478843728e-1 3.871845945158e-1 5.844078031435e-1 3.965518602150e-1 5.466966655771e-1 2.922789297434e-1 5.156451087989e-1 4.974446584119e-2 5.883740340251e-2 6.378607844704e-2 5.332215999898e-2 5.240001901651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989416958890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920059176839e-1 5.836547107229e-1 3.987667307782e-1 5.821601128024e-1 3.946039622697e-1 5.356487221656e-1 3.021092380092e-1 5.142335925753e-1 5.109570655381e-2 6.270182977546e-2 6.162362373924e-2 5.691457506388e-2 5.389823675018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035018693842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128650491383e-1 5.003473661588e-1 4.681825040583e-1 7.739432587916e-1 4.676599365677e-1 4.753481617095e-1 1.760601166337e-1 4.999412277542e-1 4.693897970299e-2 2.667702124187e-2 7.601478649455e-3 3.086621729868e-2 4.858737613727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999136812517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742778355593e-1 5.189968527456e-1 4.446803148293e-1 7.523950102570e-1 4.467396083914e-1 4.998883033857e-1 1.842308648623e-1 5.085006472305e-1 4.671810734136e-2 3.461112630796e-2 2.233364374773e-3 3.756640810695e-2 4.829836912492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995269128510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774297949153e-1 5.183365237457e-1 4.502092378086e-1 7.522146635694e-1 4.350612831493e-1 5.019693717681e-1 1.806511592697e-1 5.126121288793e-1 4.748023853022e-2 3.367406067006e-2 2.834519157439e-3 3.563232697218e-2 4.716382007504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013032084334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894491222370e-1 5.120959573896e-1 4.422266673474e-1 7.518220025555e-1 4.693022822682e-1 5.161442712361e-1 1.878347370691e-1 4.796883020008e-1 4.976826604842e-2 3.514464858432e-2 5.692310059176e-3 2.806227321343e-2 4.580124432515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010172445063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910567471948e-1 5.113599293377e-1 4.440538387130e-1 7.560238083519e-1 4.640931816029e-1 5.156161828505e-1 1.841317459629e-1 4.808891821507e-1 4.993470513820e-2 3.405353555854e-2 5.368651402188e-3 2.810475610090e-2 4.548618069868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973652636441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896144334004e-1 5.884095442909e-1 3.864167352738e-1 5.742410108259e-1 3.870611964729e-1 5.507890728689e-1 2.911995050582e-1 5.278739263799e-1 5.020269643765e-2 5.879497743455e-2 6.590085953926e-2 5.204184940813e-2 5.110682905092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997163575194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798557850131e-1 5.167048560641e-1 4.553513711257e-1 7.528276173513e-1 4.451836172651e-1 5.011281174887e-1 1.837974985744e-1 4.966713482846e-1 4.870710612712e-2 3.596906597371e-2 3.420471939615e-3 3.233520849833e-2 4.521151148779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997754620096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787449219397e-1 5.173917073101e-1 4.435369370950e-1 7.620745900817e-1 4.484282229828e-1 5.016910155122e-1 1.766644841677e-1 5.051685258530e-1 4.683645392780e-2 3.301162112648e-2 2.643397603040e-3 3.413814596766e-2 4.742459652857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999599080921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771851053137e-1 5.189566960712e-1 4.420595742468e-1 7.575304383740e-1 4.521775464308e-1 5.059150973209e-1 1.767894569303e-1 5.034003418695e-1 4.669890867400e-2 3.493527650010e-2 2.170580768699e-3 3.374292373467e-2 4.803713468665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996412702444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793562224716e-1 5.178080485098e-1 4.509731509050e-1 7.589122436561e-1 4.381001584245e-1 5.027177635973e-1 1.753229037469e-1 5.083713483465e-1 4.781237166798e-2 3.527568064574e-2 2.089848794557e-3 3.301115162259e-2 4.666181005572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001364467321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834778320744e-1 5.148900580550e-1 4.491572795780e-1 7.691357393202e-1 4.478982563011e-1 4.964966384943e-1 1.709416754944e-1 5.045261597855e-1 4.624737854748e-2 3.532864990227e-2 2.084752803556e-3 3.340410588663e-2 4.777594107777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997950158341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845851674669e-1 5.149831978711e-1 4.484977324830e-1 7.658955233462e-1 4.497299400338e-1 5.077907062309e-1 1.668420390925e-1 4.956109885563e-1 4.852073918330e-2 3.580477720954e-2 1.949946577031e-3 3.239564222383e-2 4.534375806666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000023553892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838704386446e-1 5.150323252225e-1 4.445984310268e-1 7.686626650840e-1 4.508648846114e-1 5.094533018662e-1 1.682410687176e-1 4.954955290987e-1 4.874500283760e-2 3.587187271792e-2 1.683266096322e-3 3.201837509635e-2 4.548639287176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992867377868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757112881950e-1 5.187281990422e-1 4.497444079727e-1 7.480909205308e-1 4.437320216032e-1 5.061838155552e-1 1.867240849726e-1 4.982225591710e-1 4.909362056813e-2 3.586218463118e-2 2.960959849292e-3 3.197997163121e-2 4.583334414531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013230310192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911301674895e-1 5.107032843696e-1 4.754646692210e-1 7.505852713475e-1 4.411346996828e-1 4.686266703225e-1 1.914349485332e-1 5.222592536651e-1 4.582939958255e-2 2.522170188936e-2 6.680615436942e-3 3.560854507647e-2 4.855108357565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999328762499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771476805144e-1 5.184644309650e-1 4.444600088754e-1 7.610175442421e-1 4.456325752662e-1 5.038730169395e-1 1.757734870257e-1 5.066845905426e-1 4.736804088134e-2 3.339112476123e-2 1.943891474589e-3 3.602309264445e-2 4.754927836612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993237863188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793931615480e-1 5.189455951199e-1 4.490140392389e-1 7.458860829541e-1 4.456468286032e-1 4.994380082617e-1 1.828573562068e-1 5.080313446133e-1 4.702803646561e-2 3.252829186087e-2 3.891940354260e-3 3.325883202220e-2 4.731834593968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016580176495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991785162672e-1 5.048991708489e-1 4.915934224628e-1 7.460572772923e-1 4.487542181907e-1 4.542805336113e-1 1.968130568712e-1 5.137248613597e-1 4.535275869700e-2 2.518426088306e-2 8.593387187228e-3 3.469246805658e-2 4.745624476690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995146898081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750212777101e-1 5.197394371968e-1 4.462494867149e-1 7.462067264401e-1 4.396029247760e-1 5.085050530978e-1 1.870045971067e-1 5.054776315358e-1 4.874314784423e-2 3.634889208998e-2 3.132319001884e-3 3.300560485236e-2 4.610979971447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991851926850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753198014987e-1 5.215158705799e-1 4.421141202477e-1 7.496059696152e-1 4.437340001460e-1 5.048596601914e-1 1.788126032984e-1 5.113486015048e-1 4.763017363119e-2 3.253846757670e-2 2.575056724715e-3 3.388298219435e-2 4.791461964066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998664110104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760239801758e-1 5.196491351804e-1 4.513600021532e-1 7.503296435821e-1 4.405201277192e-1 4.997863346767e-1 1.798525766393e-1 5.125449582574e-1 4.710373545416e-2 3.215789843885e-2 2.845176765325e-3 3.874000595080e-2 4.775053511112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025305171329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051051646871e-1 5.006703810828e-1 4.779775711898e-1 7.767903282490e-1 4.513667678866e-1 4.656476950609e-1 1.769519377621e-1 5.087871078092e-1 4.584295469888e-2 2.658477639253e-2 6.330727703296e-3 3.532638513926e-2 4.792337366779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997439656407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784077987544e-1 5.184757258491e-1 4.441632635589e-1 7.583114529825e-1 4.445661358852e-1 5.051837316567e-1 1.777943924776e-1 5.068577804794e-1 4.709596056618e-2 3.429411596587e-2 2.025663858336e-3 3.266046951018e-2 4.760316486268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995142982908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804547801266e-1 5.173293773442e-1 4.455176938106e-1 7.600914629340e-1 4.443774574656e-1 5.049819427415e-1 1.752727211190e-1 5.045103934728e-1 4.784813019855e-2 3.346814377886e-2 2.450707016783e-3 3.217559541268e-2 4.666457748712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003064082672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817341901307e-1 5.160063956488e-1 4.525500019109e-1 7.512537740712e-1 4.437949659351e-1 5.026456603803e-1 1.791360451634e-1 5.070891838391e-1 4.815046089484e-2 3.323101729544e-2 3.101204892388e-3 3.762247744995e-2 4.674870505955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022224323315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024021739529e-1 5.037614190258e-1 4.806569964813e-1 7.588047722720e-1 4.528014363236e-1 4.645328324758e-1 1.872573714351e-1 5.109011059472e-1 4.540116899442e-2 2.554058511271e-2 7.248452272154e-3 3.499946470401e-2 4.791654431757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996754103647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794067262415e-1 5.175429217413e-1 4.484642278044e-1 7.545072364189e-1 4.448680143480e-1 5.053657751033e-1 1.787570888059e-1 5.027772962545e-1 4.828970421136e-2 3.503154819555e-2 2.882185176333e-3 3.249752204307e-2 4.636385730326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993789128781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797690856966e-1 5.183540092534e-1 4.442085145713e-1 7.590409430466e-1 4.460410195009e-1 5.043856292073e-1 1.724446804802e-1 5.071860687706e-1 4.705730695693e-2 3.301105598489e-2 1.964327887000e-3 3.261214783005e-2 4.771433959479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993502469415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770215183745e-1 5.194743598283e-1 4.483758849949e-1 7.513488420405e-1 4.438965466639e-1 5.001031843794e-1 1.807855347171e-1 5.078913647445e-1 4.745030733199e-2 3.270816866199e-2 3.496378854044e-3 3.395278758164e-2 4.699759124223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995637556583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775300277689e-1 5.177641997542e-1 4.567479899754e-1 7.485346822354e-1 4.455263712316e-1 4.967074299422e-1 1.877057868586e-1 4.983298222043e-1 4.841202616048e-2 3.544328560222e-2 4.632557564004e-3 3.295476447660e-2 4.534861280897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011195828124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902329977731e-1 5.109650800982e-1 4.713870769311e-1 7.601541879806e-1 4.434242337806e-1 4.696377643038e-1 1.851287979135e-1 5.190264106446e-1 4.583807270987e-2 2.590492386669e-2 6.213584036748e-3 3.478053250958e-2 4.850216557618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996744032448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770309300449e-1 5.190474473440e-1 4.436839403227e-1 7.522671428192e-1 4.487077945941e-1 5.086691845952e-1 1.787849192199e-1 5.028528131010e-1 4.800442808633e-2 3.447553570324e-2 2.676869271842e-3 3.406384215057e-2 4.647918519522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997530945589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802004292599e-1 5.175896653909e-1 4.455382198740e-1 7.665959118031e-1 4.493113112851e-1 5.063651514309e-1 1.703976185030e-1 4.991472108468e-1 4.839876926025e-2 3.389495902589e-2 1.897875698742e-3 3.186375993566e-2 4.633006327523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001042914411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767923723662e-1 5.190732924089e-1 4.517907845306e-1 7.581679122643e-1 4.459462233381e-1 4.947032838129e-1 1.809886452812e-1 5.062825464605e-1 4.618735124830e-2 3.562873217617e-2 3.082933094421e-3 3.430002571800e-2 4.809881171134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002192743265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823793176480e-1 5.156756719237e-1 4.465653523927e-1 7.601305104971e-1 4.514661866583e-1 4.982395764119e-1 1.758979040561e-1 5.049276906776e-1 4.645027401909e-2 3.368675643356e-2 2.618992489131e-3 3.623516439506e-2 4.791934566306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994363701261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755570971684e-1 5.198919193015e-1 4.428453931397e-1 7.503124991406e-1 4.385340171458e-1 5.097802574688e-1 1.809665039464e-1 5.085242305385e-1 4.847294279684e-2 3.434823055652e-2 2.361309254528e-3 3.602004812663e-2 4.674925267723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015912113741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951100550251e-1 5.091229689446e-1 4.396742429345e-1 7.567315589508e-1 4.763197800947e-1 5.124270021047e-1 1.870042618538e-1 4.776089421783e-1 4.792060936485e-2 3.421836878128e-2 5.972522007519e-3 2.676367821199e-2 4.703812328856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983072593393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889233152477e-1 5.873719034100e-1 3.836416383009e-1 5.783838130770e-1 3.981876854488e-1 5.499216077975e-1 2.968160702951e-1 5.177207129677e-1 5.029032581387e-2 6.156654787162e-2 6.344789749914e-2 5.348891495383e-2 5.331216070974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016832052586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890832045204e-1 5.118803224416e-1 4.728525814241e-1 7.580530813935e-1 4.448372412443e-1 4.727761031282e-1 1.861674552786e-1 5.163450096837e-1 4.596763010457e-2 2.538718359586e-2 6.037133686200e-3 3.883304115201e-2 4.861206493290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015487567352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898673876446e-1 5.129106570749e-1 4.751023003000e-1 7.613842829813e-1 4.346919112050e-1 4.723881942507e-1 1.774000905067e-1 5.262334865339e-1 4.648319521069e-2 2.590450145848e-2 4.664355593007e-3 3.923112612296e-2 4.922607847035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980291335472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888471455758e-1 5.873424124662e-1 3.868801103041e-1 5.826813710382e-1 3.850863171853e-1 5.487110850852e-1 2.947008283979e-1 5.241411844620e-1 5.134055582744e-2 5.946025268012e-2 6.223921869185e-2 5.534324242146e-2 5.351761133670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014719875542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951728152715e-1 5.079298754006e-1 4.395364768788e-1 7.583239022477e-1 4.699509032085e-1 5.126319243718e-1 1.874662894532e-1 4.826718665915e-1 4.742528669198e-2 3.369215471336e-2 5.724968966402e-3 2.710070711144e-2 4.709270463485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011373393169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904825920286e-1 5.097422166013e-1 4.567030811125e-1 7.601497029353e-1 4.449263664455e-1 5.051161778491e-1 1.852136861935e-1 4.964556388528e-1 4.903883543554e-2 3.190872705770e-2 5.943873550449e-3 2.940901214859e-2 4.628348295794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995980374402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753571050522e-1 5.204131965364e-1 4.366582658067e-1 7.532969430071e-1 4.522992043421e-1 5.079549410877e-1 1.768551566056e-1 5.077914759971e-1 4.624160174760e-2 3.389600949396e-2 2.272698894560e-3 3.398975640957e-2 4.895401942095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995158127070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767337440608e-1 5.189491742586e-1 4.363470014590e-1 7.577142256308e-1 4.548152631452e-1 5.078501981055e-1 1.756644125734e-1 5.031515399086e-1 4.600199155896e-2 3.394842870185e-2 2.597189038295e-3 3.287805701823e-2 4.850690161057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016826231209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972488172462e-1 5.089265909050e-1 4.634181637902e-1 7.550808559067e-1 4.495398222869e-1 5.097803121662e-1 1.811363576759e-1 4.881777117088e-1 5.020211564776e-2 3.459908249033e-2 4.714361146050e-3 2.824601016795e-2 4.575603007088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035658342272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.086137743447e-1 5.056873368501e-1 4.664580904968e-1 7.603248495060e-1 4.928960349073e-1 5.017959022887e-1 1.811567228118e-1 4.571367971746e-1 4.927634626159e-2 3.016213389516e-2 1.126002193577e-2 2.488461306813e-2 4.600571873173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975725116264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888586406010e-1 5.900982940590e-1 3.896943693365e-1 5.688912086048e-1 3.965342274991e-1 5.204253760545e-1 2.852128472956e-1 5.576787528739e-1 5.286515548602e-2 5.061874022154e-2 6.371913523231e-2 6.216916813439e-2 4.895920086547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995428949975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958941525343e-1 5.855055714571e-1 3.934510331039e-1 5.858227928286e-1 3.999901420963e-1 5.098448467548e-1 2.938489070559e-1 5.463489009292e-1 5.705126715447e-2 5.888762038681e-2 5.864986881499e-2 6.173335361390e-2 4.840049324473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024725722420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000026517213e-1 5.075139082113e-1 4.641616228721e-1 7.535506027088e-1 4.592940612772e-1 5.035071279539e-1 1.835058929146e-1 4.879835522676e-1 4.962042939311e-2 3.381340760644e-2 4.906176346363e-3 2.980145494058e-2 4.706483420636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988498495503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972707552647e-1 5.823599675567e-1 3.969335272755e-1 5.971783022716e-1 3.801251727391e-1 5.384388997324e-1 2.931949381180e-1 5.241910054742e-1 5.198645370218e-2 5.710583957147e-2 5.628982965272e-2 5.868254277579e-2 5.474126136833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976212523351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854807673472e-1 5.907642001390e-1 3.864261221594e-1 5.499985296391e-1 4.113725018095e-1 5.457715794762e-1 3.055478282572e-1 5.159100359953e-1 4.709173306838e-2 6.300144768449e-2 6.918446535328e-2 5.249035456488e-2 5.317295785706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021577574649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005149382455e-1 5.048201669092e-1 4.707169312062e-1 7.601729170515e-1 4.522319905134e-1 4.735651294555e-1 1.855393469417e-1 5.109466381362e-1 4.599357310765e-2 2.606853330329e-2 6.281280073869e-3 3.574812107406e-2 4.897800863088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993636116906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774262916723e-1 5.181718789362e-1 4.558553296690e-1 7.519458101936e-1 4.417886164636e-1 4.946407636849e-1 1.822359337641e-1 5.064639651705e-1 4.763892474364e-2 3.079777876636e-2 3.787162682196e-3 3.633198452292e-2 4.655167663700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978226783582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870827263962e-1 5.907057395960e-1 3.818930963128e-1 5.657735984014e-1 4.148280789651e-1 5.491408936166e-1 2.904213212120e-1 5.189782660544e-1 4.723969988586e-2 6.151243670866e-2 6.585489240773e-2 5.073743215600e-2 5.405860186919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995191801546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004780582656e-1 5.810942080300e-1 4.004116565074e-1 5.921324766978e-1 3.919967267817e-1 5.342572107532e-1 2.952631561063e-1 5.181629575774e-1 5.134192076467e-2 5.774713069696e-2 5.951032210208e-2 5.863964481862e-2 5.415633244452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018874907582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003355072047e-1 5.045929120204e-1 4.950713414171e-1 7.501214942845e-1 4.496399355464e-1 4.495187855383e-1 1.943156216037e-1 5.144836289356e-1 4.507760255938e-2 2.420863656574e-2 8.354149730045e-3 3.569837235919e-2 4.745691981689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995775662109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835111440021e-1 5.166356716197e-1 4.494229762518e-1 7.527659456584e-1 4.486808957812e-1 4.972636674715e-1 1.790573708273e-1 5.050388324543e-1 4.696629390688e-2 3.201340981426e-2 3.509883626234e-3 3.371850643111e-2 4.719106426454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974612417033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.831308954320e-1 5.926228213069e-1 3.931016722200e-1 5.647133413991e-1 3.932380471129e-1 5.449931770089e-1 2.957792957903e-1 5.278337947792e-1 4.829068481643e-2 5.898993516097e-2 6.602495686703e-2 5.314002041443e-2 5.275377472466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029200317335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023808449612e-1 5.086347695741e-1 4.419607027149e-1 7.657326969626e-1 5.084048095642e-1 5.134774798017e-1 1.776723706532e-1 4.509639303899e-1 4.843710198773e-2 3.133681139730e-2 1.050341809643e-2 2.359563367961e-2 4.609974755198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993887350556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786820817535e-1 5.174438038153e-1 4.548843992132e-1 7.436644507005e-1 4.397901405272e-1 5.049321193719e-1 1.887771404588e-1 4.992975617182e-1 4.955828385267e-2 3.546600172738e-2 3.521086442755e-3 3.261243977219e-2 4.525784120262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990058243240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768492619894e-1 5.194877993556e-1 4.469471819048e-1 7.508790910337e-1 4.430903228399e-1 5.044783467510e-1 1.787327030765e-1 5.057034840218e-1 4.773387476688e-2 3.325191298608e-2 3.158466039897e-3 3.320511110677e-2 4.654068736764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034972437161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164459265777e-1 4.980993647566e-1 4.656015043291e-1 7.565700844312e-1 4.819031869910e-1 4.969973381690e-1 1.933493458189e-1 4.660495821546e-1 4.849322225628e-2 2.809079706428e-2 1.136108392531e-2 2.683964845528e-2 4.517135223123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984985705114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.812421836371e-1 5.894794424689e-1 3.931396808624e-1 5.787368465970e-1 3.913502264230e-1 5.391073760139e-1 3.051619481143e-1 5.174710126372e-1 5.065975441644e-2 6.196872400037e-2 6.104718411188e-2 5.969667536656e-2 5.592465046455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021023618839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028552076917e-1 5.044619976431e-1 4.760685935323e-1 7.538408040140e-1 4.548723242581e-1 4.678709016359e-1 1.893360437431e-1 5.093894900317e-1 4.570008265381e-2 2.581586429105e-2 6.727155758104e-3 3.559408457494e-2 4.849106901114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018175861407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976640367144e-1 5.060277840538e-1 4.682142742608e-1 7.539689096354e-1 4.493058777073e-1 4.910533340023e-1 1.943913328949e-1 4.952385926693e-1 4.801053112865e-2 3.041594815344e-2 6.883111945142e-3 3.113391927901e-2 4.586820896238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011652660966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908683763522e-1 5.098267940852e-1 4.577893220881e-1 7.540779544790e-1 4.469360825948e-1 4.974066877520e-1 1.941081016655e-1 4.970218547870e-1 4.805270668385e-2 3.109186925422e-2 6.906590301043e-3 3.117286692453e-2 4.639345399848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991665868979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934849764611e-1 5.825646552483e-1 3.900300414995e-1 5.909411150708e-1 3.971826271262e-1 4.864319506934e-1 2.969675451866e-1 5.658958712499e-1 5.471708539000e-2 5.265384750591e-2 6.356710536774e-2 6.530957949247e-2 5.191946868671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993716300991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029561282089e-1 5.789536495323e-1 3.998241171120e-1 5.902904423699e-1 4.030738904595e-1 4.791218083454e-1 2.979653232191e-1 5.567486424717e-1 5.446634811572e-2 5.126484848692e-2 6.423553745055e-2 6.446480730861e-2 5.035075791049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008984194811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903584747285e-1 5.110865364757e-1 4.563688258910e-1 7.532692007355e-1 4.453398223306e-1 5.004894523788e-1 1.925060229026e-1 4.951229611459e-1 4.878595325464e-2 3.257990195269e-2 6.198074753637e-3 3.076298414492e-2 4.611598411694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016684507005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899898721670e-1 5.114235056494e-1 4.652623709232e-1 7.609225627757e-1 4.426391154051e-1 4.806135414421e-1 1.824815922097e-1 5.209520590664e-1 4.642513279032e-2 2.628558847528e-2 4.698200505737e-3 3.597400013498e-2 4.901696546001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998688597586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754904315501e-1 5.204000601530e-1 4.330083683221e-1 7.557721552248e-1 4.469577282952e-1 5.113895437135e-1 1.792895881667e-1 5.085233616754e-1 4.717911658197e-2 3.415366376344e-2 2.365136441373e-3 3.551677326713e-2 4.864267043123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994432613225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759775047352e-1 5.204334172691e-1 4.446448211470e-1 7.508050264017e-1 4.431191870527e-1 5.015856555209e-1 1.810497013664e-1 5.095124659965e-1 4.669743549292e-2 3.381369869593e-2 3.292068474877e-3 3.496999802574e-2 4.853163304622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016174927498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945167724820e-1 5.089487724150e-1 4.659057399754e-1 7.625849447657e-1 4.441857671797e-1 4.797372747833e-1 1.801706870635e-1 5.182137522352e-1 4.617584603413e-2 2.652676189939e-2 4.693021529981e-3 3.562258264707e-2 4.889300448757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995181681885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730631708851e-1 5.217254114197e-1 4.451822418272e-1 7.517583407371e-1 4.410640542410e-1 5.104717419470e-1 1.785780430752e-1 5.078953682917e-1 4.848518842368e-2 3.432324792666e-2 2.230432240295e-3 3.348773933843e-2 4.691670153169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992679938995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754276405083e-1 5.201497574453e-1 4.462840014134e-1 7.521619002036e-1 4.355611478470e-1 5.032766486703e-1 1.784414466840e-1 5.162693707754e-1 4.758670760736e-2 3.310479605773e-2 2.389718654849e-3 3.439648482145e-2 4.763031830608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996855388635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778328809197e-1 5.180831350783e-1 4.464094698158e-1 7.617379349598e-1 4.420505406079e-1 5.034237510676e-1 1.740539801223e-1 5.087577768734e-1 4.704959465984e-2 3.304185046952e-2 1.836820780025e-3 3.501311940227e-2 4.756453387900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998097984143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798292976087e-1 5.176878508621e-1 4.447309979850e-1 7.620861644917e-1 4.435971119245e-1 5.066668498911e-1 1.719430050372e-1 5.080767672436e-1 4.699563425410e-2 3.286596664300e-2 1.679210524576e-3 3.425185004900e-2 4.768727762874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020677012192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953387265832e-1 5.082845902754e-1 4.659729797100e-1 7.620966475339e-1 4.497493806681e-1 5.036760059038e-1 1.803158557765e-1 4.903226743750e-1 5.014992378475e-2 3.500275293071e-2 4.989749341075e-3 2.882844058750e-2 4.594928472181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993052928033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738320637239e-1 5.201675682994e-1 4.363399807615e-1 7.523383690090e-1 4.508369438809e-1 5.119103901659e-1 1.818849019871e-1 5.004709982815e-1 4.730710668754e-2 3.552939757340e-2 2.910185568452e-3 3.204746960758e-2 4.747755248706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017150908343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978895384087e-1 5.066035613329e-1 4.542139079339e-1 7.482363055348e-1 4.801123670269e-1 5.068331703530e-1 1.926203272993e-1 4.693288545286e-1 4.751905457766e-2 3.227711227018e-2 7.447894525295e-3 2.811959847794e-2 4.594921607417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998183014991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037969613439e-1 5.788184232399e-1 3.966982480036e-1 6.028953102505e-1 3.943772639460e-1 5.078930353677e-1 2.918842350780e-1 5.405270223232e-1 5.848463884661e-2 6.158591910350e-2 5.613463139959e-2 5.591670566530e-2 4.917062042303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019342548424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906055939830e-1 5.132633919954e-1 4.696004067130e-1 7.520778211573e-1 4.683307205167e-1 4.955403715693e-1 1.879784460004e-1 4.793172466859e-1 4.818862338607e-2 3.352625913736e-2 7.313361388783e-3 2.699144458036e-2 4.660886131046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977681562698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888032658883e-1 5.899821289040e-1 4.154960220588e-1 5.541290035882e-1 3.885302130864e-1 5.073125183536e-1 2.972712964061e-1 5.566603693062e-1 5.186331701487e-2 4.800519343529e-2 6.873111023046e-2 6.447502614732e-2 4.642209827830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992755841215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990555446994e-1 5.814054403239e-1 3.918888147424e-1 6.016996643863e-1 3.932441066674e-1 5.147970738166e-1 2.900562599258e-1 5.410792333693e-1 5.886919743370e-2 6.247280781631e-2 5.449284464566e-2 5.455144475592e-2 4.914340863216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016968860712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979618448843e-1 5.058999948865e-1 4.548445854807e-1 7.511358190997e-1 4.832236807110e-1 5.064818892734e-1 1.916858408229e-1 4.647972181319e-1 4.752948628352e-2 3.310563280645e-2 7.656122084994e-3 2.723285717306e-2 4.541388907350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994020150084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826479984720e-1 5.168191990175e-1 4.507759188891e-1 7.602370845065e-1 4.430089847131e-1 5.002559971364e-1 1.722632514533e-1 5.071799072456e-1 4.723792367583e-2 3.161630880703e-2 2.292525612317e-3 3.242761132303e-2 4.725743923198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991541991538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767573094881e-1 5.192946540963e-1 4.378847558423e-1 7.501532821081e-1 4.487143205781e-1 5.075687596251e-1 1.821833297441e-1 5.049374960920e-1 4.607506585801e-2 3.292661561541e-2 2.966894393788e-3 3.332506233230e-2 4.875444576434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995329388129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798590993919e-1 5.187706235471e-1 4.410928307958e-1 7.501992626968e-1 4.548782001964e-1 5.049320138240e-1 1.796976118556e-1 5.018183599673e-1 4.579787271148e-2 3.323597383849e-2 3.522887151203e-3 3.299241962282e-2 4.853223252978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994370221331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778115258741e-1 5.186151107060e-1 4.488899432833e-1 7.553211365661e-1 4.385835815727e-1 5.071542442365e-1 1.768825480753e-1 5.064618714989e-1 4.821068895755e-2 3.344901025230e-2 2.660296474533e-3 3.354530013571e-2 4.678496369791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994433148799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823336114892e-1 5.167161631968e-1 4.479330849409e-1 7.609864905001e-1 4.470615820756e-1 4.996569277118e-1 1.720899377535e-1 5.061138006649e-1 4.660418230313e-2 3.250693687299e-2 2.138653767986e-3 3.252309110379e-2 4.776868641806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995812447890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813988593533e-1 5.172163626298e-1 4.446450473021e-1 7.598734307292e-1 4.484117434061e-1 5.071959507101e-1 1.728994807451e-1 5.032576672732e-1 4.739610771574e-2 3.224333842695e-2 1.846274805506e-3 3.222803607637e-2 4.720014871621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994888262799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791615888040e-1 5.176440040200e-1 4.491104301147e-1 7.538930513096e-1 4.461362121356e-1 5.026094741424e-1 1.800576996239e-1 5.027072065659e-1 4.767393957230e-2 3.240765933757e-2 3.085652599980e-3 3.373154623116e-2 4.666979834159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019257152630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997659440440e-1 5.061852303240e-1 4.788141549343e-1 7.523176606833e-1 4.491019221376e-1 4.668982076015e-1 1.883994485854e-1 5.152802093531e-1 4.555596339928e-2 2.514265398138e-2 6.487880540641e-3 3.660517511478e-2 4.870270193073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996269705578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766589586850e-1 5.195842823540e-1 4.432489651255e-1 7.538069232405e-1 4.471946738693e-1 5.076313422955e-1 1.791524268708e-1 5.039841697754e-1 4.827279028671e-2 3.369551552337e-2 2.625932371920e-3 3.372102465553e-2 4.669270052479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995026002779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802001276525e-1 5.174899965283e-1 4.503321371399e-1 7.559416779541e-1 4.417986744087e-1 5.019172344200e-1 1.778823926984e-1 5.053575638024e-1 4.791398205525e-2 3.337252342128e-2 2.906968662706e-3 3.322960828069e-2 4.668311575441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019681246454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007589834570e-1 5.062483873352e-1 4.543266587069e-1 7.554052574633e-1 4.795601268051e-1 4.988847928006e-1 1.862574247734e-1 4.766549787880e-1 4.703253893983e-2 3.269515930688e-2 6.346276880426e-3 2.862511468225e-2 4.688554651523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996240717503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945699282198e-1 5.844987585521e-1 3.916504440803e-1 5.920569741268e-1 4.053638722341e-1 5.361897822157e-1 2.935507901955e-1 5.131731708671e-1 4.980776745920e-2 6.339364779648e-2 5.731065392807e-2 5.795726787811e-2 5.671765994915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997196973874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751062220776e-1 5.202664335200e-1 4.502997259602e-1 7.580262558911e-1 4.424235845033e-1 4.985017041629e-1 1.798449724300e-1 5.062443866676e-1 4.769488612431e-2 3.415524964008e-2 2.280953117469e-3 3.510880775888e-2 4.724379202075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009479834797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864005127061e-1 5.149262343894e-1 4.765833602373e-1 7.545121837090e-1 4.435002739810e-1 4.661428836648e-1 1.850819928222e-1 5.205933783132e-1 4.570058700304e-2 2.493759857130e-2 6.478786802193e-3 3.568130822742e-2 4.894073436994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971843431643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945539163676e-1 5.879877337560e-1 3.996998518767e-1 5.693035368189e-1 3.871550727555e-1 5.450269210725e-1 2.841104935307e-1 5.275891043545e-1 4.990563594882e-2 5.530284022181e-2 6.505354779418e-2 5.587425398100e-2 5.028052316436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037472312328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147395810053e-1 4.979100701923e-1 4.732567553604e-1 7.724552331036e-1 4.711411499071e-1 4.708237669909e-1 1.813600535032e-1 4.954162721143e-1 4.644793088958e-2 2.669551570648e-2 9.219456562296e-3 2.955811137662e-2 4.844841561636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022040724974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929811208862e-1 5.103819149643e-1 4.474506438506e-1 7.675524717671e-1 4.696895077919e-1 5.021140451490e-1 1.767770973461e-1 4.890626956271e-1 4.728036786724e-2 3.677716790652e-2 5.005532094574e-3 2.884784805675e-2 4.812031166643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005821837916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832860047086e-1 5.140056858768e-1 4.452454745237e-1 7.727519214329e-1 4.535831465831e-1 4.999772072059e-1 1.724521980879e-1 4.987747743316e-1 4.644572280194e-2 3.421263027165e-2 1.806630301772e-3 3.565302532538e-2 4.762741646445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999812683925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779942426951e-1 5.174928835723e-1 4.476024456824e-1 7.513917501722e-1 4.509878952346e-1 4.985715336561e-1 1.835666471460e-1 5.038173216614e-1 4.681377403154e-2 3.489684805426e-2 2.903431522194e-3 3.612253159843e-2 4.765137889846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993808098609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763605167071e-1 5.200731676422e-1 4.458349128517e-1 7.504149550701e-1 4.421836418397e-1 5.100964580157e-1 1.801405193183e-1 5.025760310919e-1 4.912508932701e-2 3.376046364320e-2 2.484861995526e-3 3.453058007123e-2 4.622690103597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982658929563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893267083977e-1 5.867284606895e-1 3.868067061102e-1 5.894333979991e-1 3.898431877086e-1 5.471501073821e-1 2.887482555410e-1 5.232703745456e-1 5.041374107534e-2 6.066828606146e-2 5.938124516010e-2 5.647738521721e-2 5.441107367502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981838523010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908873192168e-1 5.874267120137e-1 3.876156788472e-1 5.791155999813e-1 3.932133449612e-1 5.489576298423e-1 2.910016257794e-1 5.218861672459e-1 5.036878920516e-2 5.974482101249e-2 6.404547338981e-2 5.542476586333e-2 5.215059565102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014001145915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904527052819e-1 5.123703384268e-1 4.698720273152e-1 7.612644280758e-1 4.422411181916e-1 4.730202884542e-1 1.809744824010e-1 5.222713565341e-1 4.639316666974e-2 2.560094916577e-2 5.120505742764e-3 3.536343910734e-2 4.905634054834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996855767833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771587360585e-1 5.187712666507e-1 4.465991496544e-1 7.532432168851e-1 4.444721346451e-1 5.064398925941e-1 1.792694603159e-1 5.063188317816e-1 4.798498613074e-2 3.337129789856e-2 2.415944046349e-3 3.401806672510e-2 4.679278444685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997436053120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784683629302e-1 5.184859500465e-1 4.411199666095e-1 7.583644517120e-1 4.441308426481e-1 5.085656069024e-1 1.760161569923e-1 5.085481474009e-1 4.721277594141e-2 3.313894876141e-2 1.854288797579e-3 3.352360623909e-2 4.800694813904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013020564975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907532022425e-1 5.109035581301e-1 4.403591299705e-1 7.565914834275e-1 4.700480747018e-1 5.142843806845e-1 1.837731827450e-1 4.847751821763e-1 4.791978821675e-2 3.350450866385e-2 5.138482530637e-3 2.783673930082e-2 4.713285218448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994716228008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771363807808e-1 5.195153851023e-1 4.476832449728e-1 7.533648043301e-1 4.405310110846e-1 5.094294281921e-1 1.770698154066e-1 5.052217658157e-1 4.857788066195e-2 3.381442004376e-2 2.492620331902e-3 3.338538226917e-2 4.649408901659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993615766117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800951482269e-1 5.183417345295e-1 4.395154653266e-1 7.514399911732e-1 4.501976883214e-1 5.053365037751e-1 1.787394521601e-1 5.059851241315e-1 4.575626958911e-2 3.318234293575e-2 3.080251682794e-3 3.300747042166e-2 4.893832384319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978792413979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910803325766e-1 5.861463819425e-1 4.214391405817e-1 5.597553937786e-1 3.905889395089e-1 4.980818509458e-1 2.963908528058e-1 5.571685421780e-1 5.173374863017e-2 4.729421066851e-2 6.866971465040e-2 6.336454539701e-2 4.707876031492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017306618170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929185740678e-1 5.108157939492e-1 4.615109819781e-1 7.515794279075e-1 4.648472671064e-1 5.017535127466e-1 1.877775346134e-1 4.841795415082e-1 4.759081169263e-2 3.224120622000e-2 7.025323587061e-3 2.837915864391e-2 4.668748414890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997976461113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753376052622e-1 5.198862285233e-1 4.434279682535e-1 7.588349126828e-1 4.438552220380e-1 5.077452148383e-1 1.758214890601e-1 5.086307228895e-1 4.770081994904e-2 3.478198386024e-2 1.711188597250e-3 3.265667092363e-2 4.758643423489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001531596844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803545167245e-1 5.160748640607e-1 4.477121547598e-1 7.645639481417e-1 4.431481677471e-1 5.054124891388e-1 1.759313871340e-1 5.036183402903e-1 4.818385901997e-2 3.541091708312e-2 2.075515118546e-3 3.276598164969e-2 4.627945597570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996414700419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773395646337e-1 5.185145088715e-1 4.390180073024e-1 7.550066242184e-1 4.509816144894e-1 5.114079062617e-1 1.789363411938e-1 4.993333972693e-1 4.762337640498e-2 3.594572768807e-2 2.713183697668e-3 3.255815162348e-2 4.703629676431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018399461283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954447640170e-1 5.071433890033e-1 4.644091090435e-1 7.663552244952e-1 4.488578582401e-1 5.030947531628e-1 1.803794008229e-1 4.892205421588e-1 4.948827527128e-2 3.352603802190e-2 5.667256011983e-3 2.926646393229e-2 4.554638710156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002851985982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820590001463e-1 5.163845373980e-1 4.505221844389e-1 7.610722244651e-1 4.412930425176e-1 5.088181922678e-1 1.738671149758e-1 5.025481878614e-1 4.950549917216e-2 3.668328059599e-2 1.945768522726e-3 3.280379879246e-2 4.534915482767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998219350608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767460181622e-1 5.191631364296e-1 4.452971859532e-1 7.606977583332e-1 4.491123644000e-1 5.034584961824e-1 1.732420369617e-1 5.054737468837e-1 4.715823678554e-2 3.592413355250e-2 1.804352093778e-3 3.252439032066e-2 4.761749454905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013708734170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924125482318e-1 5.102852750123e-1 4.431144743683e-1 7.510959352018e-1 4.734509833672e-1 5.114627160241e-1 1.870751708821e-1 4.824849269741e-1 4.765207388045e-2 3.376113704512e-2 6.144127011102e-3 2.759161634177e-2 4.717774982969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998654972497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800727498409e-1 5.173743403654e-1 4.407309270937e-1 7.604732636699e-1 4.456053607568e-1 5.076181938999e-1 1.749546078281e-1 5.076385561187e-1 4.685563641090e-2 3.362653421643e-2 1.859931176790e-3 3.364486600658e-2 4.820000511292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997293754828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799760556934e-1 5.173239809346e-1 4.422862131971e-1 7.614196496527e-1 4.465695794744e-1 5.063663513147e-1 1.729758672779e-1 5.071550631563e-1 4.709409840471e-2 3.348733311280e-2 1.723730883753e-3 3.320305230516e-2 4.771277942011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998541810781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801906940048e-1 5.172769123607e-1 4.440215914455e-1 7.589105805128e-1 4.421293165979e-1 5.067455665718e-1 1.764656881298e-1 5.089191925149e-1 4.781708513177e-2 3.263287954044e-2 2.065791614477e-3 3.420022515292e-2 4.716628720272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988218534003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905893574408e-1 5.861177419621e-1 4.008817110435e-1 5.886510304180e-1 3.867870236426e-1 5.376852487932e-1 2.927378370333e-1 5.222760944977e-1 5.078976055431e-2 5.926127502535e-2 5.963895292879e-2 5.909161492571e-2 5.371088573782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976910191233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885187538981e-1 5.872529260297e-1 3.830111742843e-1 5.773148217517e-1 4.000554638200e-1 5.507799574363e-1 2.905047963505e-1 5.210242559532e-1 4.863043224734e-2 6.096457904844e-2 6.381769204036e-2 5.218571413257e-2 5.284962424100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016519095115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937892708271e-1 5.087245641549e-1 4.650152716775e-1 7.643562292449e-1 4.473974273921e-1 4.785591558375e-1 1.800495130947e-1 5.175278772993e-1 4.645917539458e-2 2.649880722549e-2 4.692114301023e-3 3.437914068631e-2 4.907054797962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995273145168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752272626476e-1 5.199033797799e-1 4.487448112721e-1 7.529006695497e-1 4.408316449936e-1 5.025991833497e-1 1.785985404438e-1 5.095570949443e-1 4.780011508063e-2 3.523917763387e-2 2.205830354701e-3 3.457118275431e-2 4.709425236376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022837247162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004773881729e-1 5.058650836833e-1 4.599387782669e-1 7.654945330238e-1 4.561450453922e-1 4.822122656277e-1 1.760978686984e-1 5.125731358490e-1 4.638505923728e-2 2.711255978676e-2 3.381421360842e-3 3.698104009905e-2 5.017306796429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015829715760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971819197743e-1 5.082247507172e-1 4.414153143419e-1 7.620061951717e-1 4.686618219243e-1 5.120152362105e-1 1.781268995497e-1 4.856606831887e-1 4.857347461421e-2 3.358267673893e-2 4.004032815058e-3 2.922321279479e-2 4.715349791892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998193476095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793756476687e-1 5.174264473255e-1 4.496849351481e-1 7.619614592583e-1 4.409257426516e-1 5.051466567711e-1 1.763181644556e-1 5.035242226085e-1 4.846732332329e-2 3.404379465664e-2 2.372689939731e-3 3.282019052542e-2 4.612620176207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998327191705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799869506724e-1 5.173784503355e-1 4.407773374605e-1 7.630774698240e-1 4.499750531799e-1 5.052228452590e-1 1.719814826989e-1 5.062942959797e-1 4.682239414970e-2 3.459244663396e-2 1.785737618799e-3 3.247871148375e-2 4.795401640900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984501349752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840207309226e-1 5.885566946494e-1 4.002947451716e-1 5.832044760172e-1 3.855012265794e-1 5.370890333476e-1 2.986169860759e-1 5.222447214252e-1 5.109677711574e-2 6.019326560150e-2 6.085027886980e-2 5.906515443041e-2 5.376725954542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013210504637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958894683225e-1 5.086788909918e-1 4.494614297123e-1 7.546040938564e-1 4.670878989512e-1 5.037863325599e-1 1.830373403356e-1 4.882408024815e-1 4.738463869124e-2 3.266555272298e-2 5.170348886502e-3 2.962435231774e-2 4.757935480793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992353791249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775167946668e-1 5.194759716015e-1 4.427872271038e-1 7.536523643003e-1 4.445926940982e-1 5.073830598383e-1 1.783866342941e-1 5.053865804559e-1 4.796045674799e-2 3.306553018003e-2 2.619258080578e-3 3.264014830330e-2 4.688707157781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992625975109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768549525587e-1 5.188311633489e-1 4.504578607908e-1 7.531714674502e-1 4.374183784888e-1 5.013107602212e-1 1.802759607394e-1 5.112442196572e-1 4.776228272690e-2 3.226595739422e-2 2.768525936404e-3 3.344797431647e-2 4.681647148017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015470319418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957590408969e-1 5.084645579471e-1 4.439392818167e-1 7.511315886250e-1 4.743922739570e-1 5.100154241516e-1 1.882450709693e-1 4.817415169999e-1 4.746636326025e-2 3.346879412348e-2 6.529505491955e-3 2.727247012341e-2 4.704443105535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976701091922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865778845688e-1 5.878149984974e-1 3.840450623603e-1 5.720805659323e-1 4.034787972795e-1 5.489011808120e-1 2.962285797308e-1 5.180254190418e-1 4.885117540142e-2 6.089474784237e-2 6.496632415815e-2 5.276993943767e-2 5.206641685897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015902605971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933702977841e-1 5.097371596642e-1 4.677904949281e-1 7.592630578120e-1 4.454345337111e-1 4.783204853149e-1 1.805847547248e-1 5.193022233713e-1 4.650377031389e-2 2.625282912807e-2 5.017414566276e-3 3.552197934799e-2 4.880360530456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997143096840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790504481858e-1 5.184336881178e-1 4.441153299506e-1 7.567212608732e-1 4.418722734813e-1 5.068117728431e-1 1.780673359721e-1 5.058760045104e-1 4.822400352250e-2 3.356448128187e-2 2.423858277110e-3 3.491502154676e-2 4.706761827737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993916797821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774578876774e-1 5.190950164885e-1 4.431536603634e-1 7.578631495044e-1 4.437366288694e-1 5.096290657203e-1 1.737394557116e-1 5.074102556841e-1 4.767238262582e-2 3.242783859932e-2 1.854539124579e-3 3.263907474241e-2 4.723784270935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998757347870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794819102872e-1 5.174319465181e-1 4.447303702061e-1 7.575644726784e-1 4.438639614233e-1 5.049324274756e-1 1.784851219310e-1 5.082834850566e-1 4.700059460899e-2 3.306008617538e-2 2.459741998261e-3 3.359409713792e-2 4.786913237351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999487285293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803864767755e-1 5.168047951742e-1 4.531732242826e-1 7.570825076606e-1 4.420348692249e-1 4.979943241847e-1 1.780649585017e-1 5.082678866920e-1 4.742130124258e-2 3.309687384560e-2 2.960866432601e-3 3.502920551411e-2 4.716999576166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018490655221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952710330427e-1 5.081719142941e-1 4.757099578750e-1 7.541426677556e-1 4.468058075305e-1 4.704144361786e-1 1.863173542145e-1 5.194473937059e-1 4.579014603965e-2 2.574801856884e-2 6.145582211028e-3 3.594302782038e-2 4.858331598452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994524879258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787512424436e-1 5.188835331352e-1 4.396627403730e-1 7.503455273501e-1 4.476182496164e-1 5.055993744298e-1 1.793739057590e-1 5.088413194183e-1 4.628182397936e-2 3.303614198512e-2 2.789166236311e-3 3.428854306513e-2 4.905331146619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995032487698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793760964907e-1 5.181149345295e-1 4.459400401940e-1 7.597897722025e-1 4.426217818363e-1 5.075826644837e-1 1.720154033766e-1 5.076181889857e-1 4.789952907512e-2 3.237611657468e-2 1.852315336747e-3 3.290047910588e-2 4.694516550713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998277351106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803323769978e-1 5.166934409152e-1 4.507555025788e-1 7.589145895020e-1 4.453546625145e-1 5.024528685609e-1 1.764541667633e-1 5.036100471880e-1 4.778570408514e-2 3.238095470778e-2 2.561677241620e-3 3.445757813007e-2 4.652378192127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997469866672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807794728962e-1 5.172676122362e-1 4.426401650582e-1 7.608737954564e-1 4.442878986330e-1 5.066271896402e-1 1.739780846470e-1 5.084161700407e-1 4.740713830332e-2 3.245233969929e-2 2.280127743432e-3 3.300706760814e-2 4.745280470970e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993268051229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206962171989e0 4.051912063753e-1 1.168762883197e0 1.137633801169e0 1.873379375877e0 1.456613462936e-1 7.645767248124e-2 -6.869744866709e-2 5.176708145045e-3 1.697908333959e-2 1.258640293658e-2 9.637345025560e-3 3.537503067122e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987917600212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204173763552e0 4.063617867864e-1 1.691627641995e0 1.130582827733e0 1.352433862009e0 -1.234682164409e-2 7.529460819874e-2 9.221437251587e-2 3.922655363895e-3 1.135268583758e-2 1.272723124745e-2 1.489010910916e-2 4.682877507856e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983227082647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201201503496e0 4.085981653529e-1 1.692899660747e0 1.125784626763e0 1.349938358650e0 -1.141451314974e-2 7.558322896894e-2 9.318492502914e-2 3.817241137956e-3 1.144296702967e-2 1.271053964394e-2 1.496418537483e-2 4.516193604589e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999971173248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219117938097e0 3.984353804354e-1 1.179343296265e0 1.139152921374e0 1.874798784867e0 1.367835422010e-1 7.559837340449e-2 -7.063946568239e-2 5.178339355035e-3 1.697647503624e-2 1.216123731912e-2 9.624884353218e-3 3.439466222425e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994548324621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224872846558e0 3.952404269391e-1 1.690120106718e0 1.140731109900e0 1.349419720336e0 -1.377421488734e-2 7.396261613722e-2 8.706513183365e-2 4.026703827200e-3 1.107723980146e-2 1.245228727502e-2 1.459992635767e-2 4.754423825754e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989246772001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209053908014e0 4.034600289299e-1 1.695401848292e0 1.125991994807e0 1.349924631214e0 -1.231745716293e-2 7.603960230713e-2 9.388191949843e-2 4.142926750547e-3 1.122496074719e-2 1.285687242087e-2 1.479128107579e-2 4.794255107495e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994941414743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227627319509e0 3.945938860879e-1 1.172871790086e0 1.137166539373e0 1.870134552863e0 1.388346120796e-1 7.470981851692e-2 -6.781251500413e-2 4.891575679550e-3 1.666607458128e-2 1.248647896747e-2 9.170721053717e-3 3.600560950797e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995201218316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221640837461e0 3.990101680258e-1 1.658086923649e0 1.124770989897e0 1.398150210891e0 -5.193072347759e-3 7.601105375809e-2 7.482944153241e-2 3.749033841043e-3 1.147144758314e-2 1.233810953996e-2 1.547338350607e-2 4.862690979855e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955718589640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167300643744e0 4.274321938474e-1 1.135858319044e0 1.109492581268e0 1.841605709247e0 1.831593408280e-1 8.687088591881e-2 -4.713310782979e-2 5.345731542160e-3 1.733510762895e-2 1.478756066734e-2 9.548744293127e-3 4.114879441016e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988168803526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211109351960e0 4.044772164370e-1 1.665150543752e0 1.118801699699e0 1.383329961274e0 -5.120815200615e-3 8.020237644918e-2 8.181857962419e-2 3.863535705738e-3 1.158265659572e-2 1.240445519005e-2 1.570971263095e-2 4.839529407960e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979910718545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202890490601e0 4.087732581671e-1 1.683302407581e0 1.114722145261e0 1.366027342789e0 -8.011910167417e-3 7.768150571061e-2 8.709554401938e-2 3.720554138659e-3 1.145607905986e-2 1.254590191642e-2 1.523298188689e-2 4.474417583046e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978628289794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193961601469e0 4.125461576704e-1 1.699154821435e0 1.115104184836e0 1.339034648764e0 -9.989874370033e-3 7.869516108155e-2 1.017379366353e-1 4.067573876680e-3 1.135676581218e-2 1.314338966386e-2 1.505755852793e-2 4.758364393103e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972364999261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192839261547e0 4.141623166944e-1 1.684807794805e0 1.110378487603e0 1.344879481523e0 -6.519823876527e-3 8.064951383930e-2 1.025671760154e-1 4.122502045082e-3 1.146888921667e-2 1.308508191136e-2 1.514043304231e-2 4.783884894471e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970939240204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186249104350e0 4.171344222705e-1 1.681492393362e0 1.108377137977e0 1.347348720350e0 -3.234517196224e-3 8.066768922054e-2 1.039843659659e-1 4.049938683801e-3 1.146139975194e-2 1.346804829763e-2 1.511027052023e-2 4.830266652105e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001143637229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234893590486e0 3.903207916293e-1 1.694487204911e0 1.138861387488e0 1.359985456959e0 -1.654383633946e-2 7.245839078879e-2 8.039286610566e-2 3.822273403063e-3 1.103151815195e-2 1.224255224926e-2 1.453964828512e-2 4.651793112263e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985486404018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211804153217e0 4.024930695252e-1 1.168411097111e0 1.127240431955e0 1.857732185273e0 1.519648067905e-1 7.790975590503e-2 -6.025539409627e-2 5.227834720170e-3 1.665419859526e-2 1.317004375860e-2 9.215367972150e-3 3.918853291747e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988664584685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215256439741e0 4.006770153057e-1 1.178305686012e0 1.126192626299e0 1.860073827158e0 1.487971705351e-1 7.536926834437e-2 -6.382390945324e-2 5.156496529593e-3 1.649479960862e-2 1.311213155471e-2 9.237226739971e-3 3.815806311056e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970959221424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186189002985e0 4.171039694216e-1 1.681341524738e0 1.118284806699e0 1.338118136589e0 -2.736395057705e-3 7.954808195610e-2 1.042512877042e-1 4.142650590897e-3 1.150790730785e-2 1.335846571095e-2 1.510793258130e-2 4.741850197140e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.413887458780e-2" y3="-2.420911963933e-2" z3="6.264871369609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189430479134e0" y3="6.846185833079e-1" z3="-1.139698580108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167374266235e0" y3="2.127024214488e0" z3="-2.676286142048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.884242425431e-2" y3="2.884966522284e0" z3="6.740915932656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514063367954e0" y3="-1.010138544872e-2" z3="1.197575682421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270387686701e0" y3="6.805797340997e-1" z3="-1.769669618589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274982760579e0" y3="2.183622027790e0" z3="-1.130619969397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510023787278e0" y3="2.867163710641e0" z3="2.113418077550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948631949097e0" y3="1.216612352314e-2" z3="1.132087958834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707523965740e0" y3="7.168881323694e-1" z3="8.825645556953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683955505072e0" y3="2.139347187198e0" z3="1.020221009127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902667907498e0" y3="2.886370724094e0" z3="-1.130019933734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373018267683e0" y3="-1.737889060019e-2" z3="1.940846465137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178032247977e0" y3="6.876895750502e-1" z3="-1.242951332723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199601930509e0" y3="2.136272200724e0" z3="-2.469638725744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396696301928e0" y3="2.875645007798e0" z3="9.748086782358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.876290170984e0" y3="-1.744189982022e-2" z3="1.199760504221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637390150987e0" y3="6.829879820642e-1" z3="-1.905220521014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646880866108e0" y3="2.182198684271e0" z3="-6.758385188693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867920032022e0" y3="2.859000176188e0" z3="3.127731724612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229733561580e1" y3="-1.218038520655e-2" z3="2.187359176906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106260659499e1" y3="7.002113612875e-1" z3="2.084290128936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106539575386e1" y3="2.142320841598e0" z3="2.874479878654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227245075402e1" y3="2.866294023154e0" z3="2.906162945298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471864383412e1" y3="9.719230495048e-3" z3="1.007363864411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351388005472e1" y3="6.894340335063e-1" z3="1.226463950569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348229680662e1" y3="2.140462810385e0" z3="-7.912760184766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475599254518e1" y3="2.895248487570e0" z3="-8.786361185355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724556762162e1" y3="-1.758477937710e-2" z3="-2.511815791029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594729215425e1" y3="7.402411429866e-1" z3="-2.943219050740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599812601109e1" y3="2.161323330120e0" z3="7.484812619309e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719303476968e1" y3="2.828476605266e0" z3="1.155643722923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969639004263e1" y3="1.459875481230e-2" z3="8.042718957547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846785559515e1" y3="7.324715491437e-1" z3="-3.673923530600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842405721231e1" y3="2.106302037209e0" z3="3.630948242041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964569266067e1" y3="2.861609282370e0" z3="-1.689938576151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.304932691483e-2" y3="4.248606131169e0" z3="2.655525436120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233523334891e0" y3="4.960899822808e0" z3="2.719491285878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228839203230e0" y3="6.388957508309e0" z3="3.432461008488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.708967615879e-3" y3="7.094175667545e0" z3="3.653738240212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492979127496e0" y3="4.278613628190e0" z3="3.635387427246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252055892149e0" y3="4.982471551449e0" z3="3.798711058556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239419173938e0" y3="6.379359284541e0" z3="4.010993403396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472347311883e0" y3="7.115868018735e0" z3="3.315570044895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933137306998e0" y3="4.292761153838e0" z3="2.497957850174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714908781946e0" y3="4.988304309792e0" z3="3.842364552203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727069928244e0" y3="6.409530240874e0" z3="3.124964420305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926205941120e0" y3="7.078512206875e0" z3="8.301708269751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384070095353e0" y3="4.246178768901e0" z3="2.709183812917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148025521469e0" y3="4.970189526465e0" z3="2.705159882122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163824899227e0" y3="6.390824977611e0" z3="1.759523652292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386561082915e0" y3="7.059622519087e0" z3="5.995930166285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846900256053e0" y3="4.262681596649e0" z3="4.375342416677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615904551701e0" y3="4.963860344916e0" z3="3.713190698060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609859496950e0" y3="6.367259630583e0" z3="2.343264472044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847037714180e0" y3="7.059593907056e0" z3="1.753452530062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229081381181e1" y3="4.261513195669e0" z3="4.044074338479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107106308535e1" y3="4.977046464798e0" z3="4.790378132615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105358669812e1" y3="6.395908429751e0" z3="3.681634288817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229911467982e1" y3="7.120611706546e0" z3="3.231524088395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475055653060e1" y3="4.305565722143e0" z3="2.591210931142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353521416288e1" y3="4.989500801315e0" z3="3.815741330440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353233530902e1" y3="6.399854284875e0" z3="4.190649674825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476382461684e1" y3="7.100473311698e0" z3="3.474927984734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721716920244e1" y3="4.264856411147e0" z3="1.785720487359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598148479963e1" y3="4.986327587344e0" z3="2.483012732395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596917031080e1" y3="6.387712308413e0" z3="2.567821487275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717296830625e1" y3="7.118922611527e0" z3="-9.392322044766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967194233781e1" y3="4.273117045296e0" z3="1.696304791731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115477407e1" y3="4.939550259666e0" z3="1.748264261862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846874508052e1" y3="6.368512010274e0" z3="-9.491012627249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968770773864e1" y3="7.103297443903e0" z3="1.919193442281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.776435830067e-2" y3="8.488689346598e0" z3="2.220484120608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227475772732e0" y3="9.213184123625e0" z3="2.226071454053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226664766733e0" y3="1.064760882587e1" z3="2.059976215774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.372773111137e-2" y3="1.137209383605e1" z3="1.011528270785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451479787421e0" y3="8.482767314973e0" z3="1.666438494623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212109753957e0" y3="9.180367419922e0" z3="-6.989925662164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237783523415e0" y3="1.066191028927e1" z3="-1.551646834795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497590382149e0" y3="1.136208498971e1" z3="1.440102596353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904259950908e0" y3="8.482547274085e0" z3="-3.268391064171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644248331442e0" y3="9.231556784264e0" z3="-1.962203384447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695337507316e0" y3="1.066295094326e1" z3="1.103950131851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921569992241e0" y3="1.134590953912e1" z3="2.584073826463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415198821048e0" y3="8.492158314132e0" z3="-2.215599196242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159529458607e0" y3="9.259723268942e0" z3="-3.298281734705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155847669919e0" y3="1.065925869399e1" z3="1.081546823975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366140823996e0" y3="1.132819900980e1" z3="2.669613644591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834415270077e0" y3="8.477995123922e0" z3="-1.778679330147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622880143206e0" y3="9.235275946644e0" z3="6.966271203031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615181277054e0" y3="1.060485933628e1" z3="1.908402468441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858598432852e0" y3="1.132332420074e1" z3="2.309775962159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231916493747e1" y3="8.468341881632e0" z3="3.626033012572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111146465333e1" y3="9.223089661513e0" z3="-2.698676874623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108459197171e1" y3="1.065702008323e1" z3="5.049137885755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228754852346e1" y3="1.135475708789e1" z3="1.342657452198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479197312192e1" y3="8.502388738234e0" z3="1.258529408468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355931874414e1" y3="9.150942879175e0" z3="-2.119494550875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353851925882e1" y3="1.069712184935e1" z3="-2.069433874910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477866926881e1" y3="1.138256675146e1" z3="7.062879306935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721307886562e1" y3="8.551028351782e0" z3="1.432409516988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598530052474e1" y3="9.236250210895e0" z3="1.155376924444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598816111446e1" y3="1.066507821933e1" z3="7.497889698886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722594672546e1" y3="1.133684210185e1" z3="1.403505554488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966263291586e1" y3="8.506226014080e0" z3="2.155514464687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842697841787e1" y3="9.223385708782e0" z3="2.122484790140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843217127497e1" y3="1.064728220668e1" z3="2.528200211599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967500181638e1" y3="1.135533285216e1" z3="2.640302751934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.375766587066e-4" y3="1.275041770410e1" z3="8.106306256295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201600518271e0" y3="1.348885466099e1" z3="1.827995939579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218752489173e0" y3="1.489031900733e1" z3="5.081787646590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.685964309931e-3" y3="1.560790188339e1" z3="-3.453359335150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498689794390e0" y3="1.275509712086e1" z3="2.199995937006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267896860363e0" y3="1.343158916820e1" z3="-1.718332490307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286689341816e0" y3="1.489487416972e1" z3="-3.264863542799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496752498477e0" y3="1.561626826840e1" z3="6.456621348628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920968522198e0" y3="1.275997986761e1" z3="4.098479487311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697531076497e0" y3="1.346910675668e1" z3="3.318315926919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689424906141e0" y3="1.490300289016e1" z3="2.613294310442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920954214120e0" y3="1.560536323579e1" z3="2.824498660958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379549445603e0" y3="1.275135712033e1" z3="4.031569443300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156270682609e0" y3="1.346794252651e1" z3="4.267532895545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159053643603e0" y3="1.488307950531e1" z3="3.273670575483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382831648595e0" y3="1.555392356598e1" z3="1.695235746143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851046412941e0" y3="1.273288873810e1" z3="3.105470934207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605907079470e0" y3="1.345358843602e1" z3="3.330055700089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586227930684e0" y3="1.485023132859e1" z3="1.827014022588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813876369241e0" y3="1.556458273242e1" z3="-1.903541803416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229964156766e1" y3="1.274854494332e1" z3="3.320289172497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106991060765e1" y3="1.342206180575e1" z3="2.998639929746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109794276131e1" y3="1.482644037691e1" z3="-7.062848624568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233663900297e1" y3="1.556860277774e1" z3="5.689288952404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473596708565e1" y3="1.278331814919e1" z3="2.038436127160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353396132114e1" y3="1.347388282740e1" z3="3.012194816557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352737532520e1" y3="1.490564924290e1" z3="2.244942013607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477589983133e1" y3="1.563538391050e1" z3="2.451435407101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725407934150e1" y3="1.277395714178e1" z3="-7.826215193752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596754186539e1" y3="1.352444864632e1" z3="-3.843708060547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599949889825e1" y3="1.494673331802e1" z3="2.581246536237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722453995783e1" y3="1.562049384315e1" z3="2.853632038156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968428165291e1" y3="1.277922910674e1" z3="2.701421206973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848083088984e1" y3="1.349905949999e1" z3="2.090196556903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846548702553e1" y3="1.489626629757e1" z3="2.455258934568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969395831276e1" y3="1.560314024766e1" z3="1.880547814727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.404872456602e-3" y3="1.708292922365e1" z3="-1.962020335779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225187925428e0" y3="1.775425909924e1" z3="1.867722778222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212459888480e0" y3="1.916149174447e1" z3="2.519099803396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.327098648715e-2" y3="1.985797069794e1" z3="1.868138073149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478796583901e0" y3="1.702052491363e1" z3="1.473600726595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270773807406e0" y3="1.775889687154e1" z3="6.316260824927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265254274202e0" y3="1.913895092189e1" z3="1.802192532804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502960424487e0" y3="1.985440938785e1" z3="2.332664651605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908538147298e0" y3="1.700346298436e1" z3="1.935794923227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708293578494e0" y3="1.772409542465e1" z3="2.494206549204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718307384813e0" y3="1.914918650627e1" z3="2.429180438445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947061027244e0" y3="1.986638851385e1" z3="1.854572975272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405064407661e0" y3="1.697581541925e1" z3="-1.896059346577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126058265640e0" y3="1.772958855458e1" z3="-1.343643554348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162708406729e0" y3="1.916666365799e1" z3="9.421239908750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382459020717e0" y3="1.984472743927e1" z3="8.186363893298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848849082796e0" y3="1.702587330530e1" z3="-2.119703598717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642149772033e0" y3="1.772982197021e1" z3="9.681303315930e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629397316484e0" y3="1.912725869440e1" z3="6.818504822632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856266481298e0" y3="1.983318479639e1" z3="1.357623428213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229850536098e1" y3="1.698592962353e1" z3="-2.698922050753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105719615436e1" y3="1.771748288879e1" z3="-2.522301210918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107677975193e1" y3="1.912009963813e1" z3="9.977850993037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230899414939e1" y3="1.984552664219e1" z3="1.291284134858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479565216763e1" y3="1.702887454431e1" z3="1.462316276398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357913369072e1" y3="1.774445877732e1" z3="-2.129835056117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354099994484e1" y3="1.917707921040e1" z3="4.130420208298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475427099916e1" y3="1.987090609294e1" z3="4.928951871667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723057522485e1" y3="1.703499827186e1" z3="3.173942974629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600472654267e1" y3="1.773853324618e1" z3="2.274994095368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600592989028e1" y3="1.915630253752e1" z3="9.216498017231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721681400722e1" y3="1.983341826928e1" z3="7.436950111534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969081135134e1" y3="1.703798556543e1" z3="2.397689059977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845877102567e1" y3="1.774435711062e1" z3="3.172619351121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844933490701e1" y3="1.915477525451e1" z3="2.421944440677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967763745976e1" y3="1.987266499125e1" z3="2.184046358713e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131718441608e-1" y3="1.644314708513e1" z3="-1.519246262929e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707640120430e0" y3="1.731036967110e1" z3="-1.418908415418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299437097280e1" y3="1.735521442164e1" z3="-1.498505109736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400545226249e0" y3="1.404460454213e1" z3="-1.499275374652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045468784109e1" y3="1.506287788794e1" z3="-1.390530608031e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659509397067e1" y3="1.320148949916e1" z3="-1.313489621998e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.234845819125e0" y3="9.884880730865e0" z3="-1.381531660736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890446090641e0" y3="8.932929176206e0" z3="-1.535768213535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353940374295e1" y3="9.935531366793e0" z3="-1.429587585898e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142220946787e0" y3="8.821095590188e0" z3="-1.514766638458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043223433614e1" y3="8.810496333273e0" z3="-1.485031333986e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780668614680e1" y3="6.716487967433e0" z3="-1.343929416479e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.848570794563e0" y3="2.572803527783e0" z3="-1.465857598294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.497232794393e0" y3="2.596593762906e0" z3="-1.421372501096e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405069125006e1" y3="2.581474900326e0" z3="-1.352549789513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298204831095e0" y3="1.467634946277e0" z3="-1.395553202533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.705569199972e0" y3="1.499128446920e0" z3="-1.382393410578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660590819146e1" y3="3.211262985955e-1" z3="-1.515957509319e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0141,-.0242,.0626;-1.1894,.6846,-.0114;-1.1674,2.127,-.2676;.0288,2.885,.0674;2.5141,-.0101,.1198;1.2704,.6806,-.177;1.275,2.1836,-.1131;2.51,2.8672,.2113;4.9486,.0122,.1132;3.7075,.7169,.0883;3.684,2.1393,.102;4.9027,2.8864,-.113;7.373,-.0174,.0194;6.178,.6877,-.0124;6.1996,2.1363,-.247;7.3967,2.8756,.0975;9.8763,-.0174,.12;8.6374,.683,-.1905;8.6469,2.1822,-.0676;9.8679,2.859,.3128;12.2973,-.0122,.2187;11.0626,.7002,.2084;11.0654,2.1423,.2874;12.2725,2.8663,.2906;14.7186,.0097,.0101;13.5139,.6894,.1226;13.4823,2.1405,-.0791;14.756,2.8952,-.0879;17.2456,-.0176,-.2512;15.9473,.7402,-.2943;15.9981,2.1613,.0075;17.193,2.8285,.1156;19.6964,.0146,.0804;18.4679,.7325,-.0037;18.4241,2.1063,.0363;19.6457,2.8616,-.169;.013,4.2486,.2656;-1.2335,4.9609,.2719;-1.2288,6.389,.3432;-.0017,7.0942,.3654;2.493,4.2786,.3635;1.2521,4.9825,.3799;1.2394,6.3794,.4011;2.4723,7.1159,.3316;4.9331,4.2928,.2498;3.7149,4.9883,.3842;3.7271,6.4095,.3125;4.9262,7.0785,.083;7.3841,4.2462,.2709;6.148,4.9702,.2705;6.1638,6.3908,.176;7.3866,7.0596,.06;9.8469,4.2627,.4375;8.6159,4.9639,.3713;8.6099,6.3673,.2343;9.847,7.0596,.1753;12.2908,4.2615,.4044;11.0711,4.977,.479;11.0536,6.3959,.3682;12.2991,7.1206,.3232;14.7506,4.3056,.2591;13.5352,4.9895,.3816;13.5323,6.3999,.4191;14.7638,7.1005,.3475;17.2172,4.2649,.1786;15.9815,4.9863,.2483;15.9692,6.3877,.2568;17.173,7.1189,-.0939;19.6719,4.2731,.1696;18.4312,4.9396,.1748;18.4687,6.3685,-.0949;19.6877,7.1033,.1919;-.0278,8.4887,.222;-1.2275,9.2132,.2226;-1.2267,10.6476,.206;-.0137,11.3721,.1012;2.4515,8.4828,.1666;1.2121,9.1804,-.0699;1.2378,10.6619,-.1552;2.4976,11.3621,.144;4.9043,8.4825,-.3268;3.6442,9.2316,-.1962;3.6953,10.663,.1104;4.9216,11.3459,.2584;7.4152,8.4922,-.2216;6.1595,9.2597,-.3298;6.1558,10.6593,.1082;7.3661,11.3282,.267;9.8344,8.478,-.1779;8.6229,9.2353,.0697;8.6152,10.6049,.1908;9.8586,11.3233,.231;12.3192,8.4683,.0363;11.1115,9.2231,-.2699;11.0846,10.657,.0505;12.2875,11.3548,.1343;14.792,8.5024,.1259;13.5593,9.1509,-.2119;13.5385,10.6971,-.2069;14.7787,11.3826,.0706;17.2131,8.551,.1432;15.9853,9.2363,.1155;15.9882,10.6651,.075;17.2259,11.3368,.1404;19.6626,8.5062,.2156;18.427,9.2234,.2122;18.4322,10.6473,.2528;19.675,11.3553,.264;.0003,12.7504,.0811;-1.2016,13.4889,.1828;-1.2188,14.8903,.0508;-.0087,15.6079,-.3453;2.4987,12.7551,.22;1.2679,13.4316,-.1718;1.2867,14.8949,-.3265;2.4968,15.6163,.0646;4.921,12.76,.4098;3.6975,13.4691,.3318;3.6894,14.903,.2613;4.921,15.6054,.2824;7.3795,12.7514,.4032;6.1563,13.4679,.4268;6.1591,14.8831,.3274;7.3828,15.5539,.1695;9.851,12.7329,.3105;8.6059,13.4536,.333;8.5862,14.8502,.1827;9.8139,15.5646,-.1904;12.2996,12.7485,.332;11.0699,13.4221,.2999;11.0979,14.8264,-.0706;12.3366,15.5686,.0569;14.736,12.7833,.2038;13.534,13.4739,.3012;13.5274,14.9056,.2245;14.7759,15.6354,.2451;17.2541,12.774,-.0783;15.9675,13.5244,-.0384;15.9995,14.9467,.2581;17.2245,15.6205,.2854;19.6843,12.7792,.2701;18.4808,13.4991,.209;18.4655,14.8963,.2455;19.694,15.6031,.1881;.0064,17.0829,-.1962;-1.2252,17.7543,.1868;-1.2125,19.1615,.2519;.0233,19.858,.1868;2.4788,17.0205,.1474;1.2708,17.7589,.0632;1.2653,19.139,.1802;2.503,19.8544,.2333;4.9085,17.0035,.1936;3.7083,17.7241,.2494;3.7183,19.1492,.2429;4.9471,19.8664,.1855;7.4051,16.9758,-.1896;6.1261,17.7296,-.1344;6.1627,19.1667,.0942;7.3825,19.8447,.0819;9.8488,17.0259,-.0212;8.6421,17.7298,.0097;8.6294,19.1273,.0682;9.8563,19.8332,.1358;12.2985,16.9859,-.2699;11.0572,17.7175,-.0252;11.0768,19.1201,.0998;12.309,19.8455,.1291;14.7957,17.0289,.1462;13.5791,17.7445,-.213;13.541,19.1771,.0413;14.7543,19.8709,.0493;17.2306,17.035,.3174;16.0047,17.7385,.2275;16.0059,19.1563,.0922;17.2168,19.8334,.0744;19.6908,17.038,.2398;18.4588,17.7444,.3173;18.4493,19.1548,.2422;19.6776,19.8727,.2184;-.1132,16.4431,-1.5192;6.7076,17.3104,-1.4189;12.9944,17.3552,-1.4985;1.4005,14.0446,-1.4993;10.4547,15.0629,-1.3905;16.5951,13.2015,-1.3135;1.2348,9.8849,-1.3815;6.8904,8.9329,-1.5358;13.5394,9.9355,-1.4296;4.1422,8.8211,-1.5148;10.4322,8.8105,-1.485;17.8067,6.7165,-1.3439;-1.8486,2.5728,-1.4659;5.4972,2.5966,-1.4214;14.0507,2.5815,-1.3525;1.2982,1.4676,-1.3956;8.7056,1.4991,-1.3824;16.6059,.3211,-1.516;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="105">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.413887458780e-2" y3="-2.420911963933e-2" z3="6.264871369609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189430479134e0" y3="6.846185833079e-1" z3="-1.139698580108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167374266235e0" y3="2.127024214488e0" z3="-2.676286142048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.884242425431e-2" y3="2.884966522284e0" z3="6.740915932656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514063367954e0" y3="-1.010138544872e-2" z3="1.197575682421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270387686701e0" y3="6.805797340997e-1" z3="-1.769669618589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274982760579e0" y3="2.183622027790e0" z3="-1.130619969397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510023787278e0" y3="2.867163710641e0" z3="2.113418077550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948631949097e0" y3="1.216612352314e-2" z3="1.132087958834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707523965740e0" y3="7.168881323694e-1" z3="8.825645556953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683955505072e0" y3="2.139347187198e0" z3="1.020221009127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902667907498e0" y3="2.886370724094e0" z3="-1.130019933734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373018267683e0" y3="-1.737889060019e-2" z3="1.940846465137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178032247977e0" y3="6.876895750502e-1" z3="-1.242951332723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199601930509e0" y3="2.136272200724e0" z3="-2.469638725744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396696301928e0" y3="2.875645007798e0" z3="9.748086782358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.876290170984e0" y3="-1.744189982022e-2" z3="1.199760504221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637390150987e0" y3="6.829879820642e-1" z3="-1.905220521014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646880866108e0" y3="2.182198684271e0" z3="-6.758385188693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867920032022e0" y3="2.859000176188e0" z3="3.127731724612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229733561580e1" y3="-1.218038520655e-2" z3="2.187359176906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106260659499e1" y3="7.002113612875e-1" z3="2.084290128936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106539575386e1" y3="2.142320841598e0" z3="2.874479878654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227245075402e1" y3="2.866294023154e0" z3="2.906162945298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471864383412e1" y3="9.719230495048e-3" z3="1.007363864411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351388005472e1" y3="6.894340335063e-1" z3="1.226463950569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348229680662e1" y3="2.140462810385e0" z3="-7.912760184766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475599254518e1" y3="2.895248487570e0" z3="-8.786361185355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724556762162e1" y3="-1.758477937710e-2" z3="-2.511815791029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594729215425e1" y3="7.402411429866e-1" z3="-2.943219050740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599812601109e1" y3="2.161323330120e0" z3="7.484812619309e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719303476968e1" y3="2.828476605266e0" z3="1.155643722923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969639004263e1" y3="1.459875481230e-2" z3="8.042718957547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846785559515e1" y3="7.324715491437e-1" z3="-3.673923530600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842405721231e1" y3="2.106302037209e0" z3="3.630948242041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964569266067e1" y3="2.861609282370e0" z3="-1.689938576151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.304932691483e-2" y3="4.248606131169e0" z3="2.655525436120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233523334891e0" y3="4.960899822808e0" z3="2.719491285878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228839203230e0" y3="6.388957508309e0" z3="3.432461008488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.708967615879e-3" y3="7.094175667545e0" z3="3.653738240212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492979127496e0" y3="4.278613628190e0" z3="3.635387427246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252055892149e0" y3="4.982471551449e0" z3="3.798711058556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239419173938e0" y3="6.379359284541e0" z3="4.010993403396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472347311883e0" y3="7.115868018735e0" z3="3.315570044895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933137306998e0" y3="4.292761153838e0" z3="2.497957850174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714908781946e0" y3="4.988304309792e0" z3="3.842364552203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727069928244e0" y3="6.409530240874e0" z3="3.124964420305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926205941120e0" y3="7.078512206875e0" z3="8.301708269751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384070095353e0" y3="4.246178768901e0" z3="2.709183812917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148025521469e0" y3="4.970189526465e0" z3="2.705159882122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163824899227e0" y3="6.390824977611e0" z3="1.759523652292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386561082915e0" y3="7.059622519087e0" z3="5.995930166285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846900256053e0" y3="4.262681596649e0" z3="4.375342416677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615904551701e0" y3="4.963860344916e0" z3="3.713190698060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609859496950e0" y3="6.367259630583e0" z3="2.343264472044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847037714180e0" y3="7.059593907056e0" z3="1.753452530062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229081381181e1" y3="4.261513195669e0" z3="4.044074338479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107106308535e1" y3="4.977046464798e0" z3="4.790378132615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105358669812e1" y3="6.395908429751e0" z3="3.681634288817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229911467982e1" y3="7.120611706546e0" z3="3.231524088395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475055653060e1" y3="4.305565722143e0" z3="2.591210931142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353521416288e1" y3="4.989500801315e0" z3="3.815741330440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353233530902e1" y3="6.399854284875e0" z3="4.190649674825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476382461684e1" y3="7.100473311698e0" z3="3.474927984734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721716920244e1" y3="4.264856411147e0" z3="1.785720487359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598148479963e1" y3="4.986327587344e0" z3="2.483012732395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596917031080e1" y3="6.387712308413e0" z3="2.567821487275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717296830625e1" y3="7.118922611527e0" z3="-9.392322044766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967194233781e1" y3="4.273117045296e0" z3="1.696304791731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115477407e1" y3="4.939550259666e0" z3="1.748264261862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846874508052e1" y3="6.368512010274e0" z3="-9.491012627249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968770773864e1" y3="7.103297443903e0" z3="1.919193442281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.776435830067e-2" y3="8.488689346598e0" z3="2.220484120608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227475772732e0" y3="9.213184123625e0" z3="2.226071454053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226664766733e0" y3="1.064760882587e1" z3="2.059976215774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.372773111137e-2" y3="1.137209383605e1" z3="1.011528270785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451479787421e0" y3="8.482767314973e0" z3="1.666438494623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212109753957e0" y3="9.180367419922e0" z3="-6.989925662164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237783523415e0" y3="1.066191028927e1" z3="-1.551646834795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497590382149e0" y3="1.136208498971e1" z3="1.440102596353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904259950908e0" y3="8.482547274085e0" z3="-3.268391064171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.644248331442e0" y3="9.231556784264e0" z3="-1.962203384447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695337507316e0" y3="1.066295094326e1" z3="1.103950131851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921569992241e0" y3="1.134590953912e1" z3="2.584073826463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415198821048e0" y3="8.492158314132e0" z3="-2.215599196242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159529458607e0" y3="9.259723268942e0" z3="-3.298281734705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155847669919e0" y3="1.065925869399e1" z3="1.081546823975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366140823996e0" y3="1.132819900980e1" z3="2.669613644591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834415270077e0" y3="8.477995123922e0" z3="-1.778679330147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622880143206e0" y3="9.235275946644e0" z3="6.966271203031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615181277054e0" y3="1.060485933628e1" z3="1.908402468441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858598432852e0" y3="1.132332420074e1" z3="2.309775962159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231916493747e1" y3="8.468341881632e0" z3="3.626033012572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111146465333e1" y3="9.223089661513e0" z3="-2.698676874623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108459197171e1" y3="1.065702008323e1" z3="5.049137885755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228754852346e1" y3="1.135475708789e1" z3="1.342657452198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479197312192e1" y3="8.502388738234e0" z3="1.258529408468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355931874414e1" y3="9.150942879175e0" z3="-2.119494550875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353851925882e1" y3="1.069712184935e1" z3="-2.069433874910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477866926881e1" y3="1.138256675146e1" z3="7.062879306935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721307886562e1" y3="8.551028351782e0" z3="1.432409516988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598530052474e1" y3="9.236250210895e0" z3="1.155376924444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598816111446e1" y3="1.066507821933e1" z3="7.497889698886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722594672546e1" y3="1.133684210185e1" z3="1.403505554488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966263291586e1" y3="8.506226014080e0" z3="2.155514464687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842697841787e1" y3="9.223385708782e0" z3="2.122484790140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843217127497e1" y3="1.064728220668e1" z3="2.528200211599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967500181638e1" y3="1.135533285216e1" z3="2.640302751934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.375766587066e-4" y3="1.275041770410e1" z3="8.106306256295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201600518271e0" y3="1.348885466099e1" z3="1.827995939579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218752489173e0" y3="1.489031900733e1" z3="5.081787646590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.685964309931e-3" y3="1.560790188339e1" z3="-3.453359335150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498689794390e0" y3="1.275509712086e1" z3="2.199995937006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267896860363e0" y3="1.343158916820e1" z3="-1.718332490307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286689341816e0" y3="1.489487416972e1" z3="-3.264863542799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496752498477e0" y3="1.561626826840e1" z3="6.456621348628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920968522198e0" y3="1.275997986761e1" z3="4.098479487311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697531076497e0" y3="1.346910675668e1" z3="3.318315926919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689424906141e0" y3="1.490300289016e1" z3="2.613294310442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920954214120e0" y3="1.560536323579e1" z3="2.824498660958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379549445603e0" y3="1.275135712033e1" z3="4.031569443300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156270682609e0" y3="1.346794252651e1" z3="4.267532895545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159053643603e0" y3="1.488307950531e1" z3="3.273670575483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382831648595e0" y3="1.555392356598e1" z3="1.695235746143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851046412941e0" y3="1.273288873810e1" z3="3.105470934207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605907079470e0" y3="1.345358843602e1" z3="3.330055700089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586227930684e0" y3="1.485023132859e1" z3="1.827014022588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813876369241e0" y3="1.556458273242e1" z3="-1.903541803416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229964156766e1" y3="1.274854494332e1" z3="3.320289172497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106991060765e1" y3="1.342206180575e1" z3="2.998639929746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109794276131e1" y3="1.482644037691e1" z3="-7.062848624568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233663900297e1" y3="1.556860277774e1" z3="5.689288952404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473596708565e1" y3="1.278331814919e1" z3="2.038436127160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353396132114e1" y3="1.347388282740e1" z3="3.012194816557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352737532520e1" y3="1.490564924290e1" z3="2.244942013607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477589983133e1" y3="1.563538391050e1" z3="2.451435407101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725407934150e1" y3="1.277395714178e1" z3="-7.826215193752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596754186539e1" y3="1.352444864632e1" z3="-3.843708060547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599949889825e1" y3="1.494673331802e1" z3="2.581246536237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722453995783e1" y3="1.562049384315e1" z3="2.853632038156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968428165291e1" y3="1.277922910674e1" z3="2.701421206973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848083088984e1" y3="1.349905949999e1" z3="2.090196556903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846548702553e1" y3="1.489626629757e1" z3="2.455258934568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969395831276e1" y3="1.560314024766e1" z3="1.880547814727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.404872456602e-3" y3="1.708292922365e1" z3="-1.962020335779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225187925428e0" y3="1.775425909924e1" z3="1.867722778222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212459888480e0" y3="1.916149174447e1" z3="2.519099803396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.327098648715e-2" y3="1.985797069794e1" z3="1.868138073149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478796583901e0" y3="1.702052491363e1" z3="1.473600726595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270773807406e0" y3="1.775889687154e1" z3="6.316260824927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265254274202e0" y3="1.913895092189e1" z3="1.802192532804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502960424487e0" y3="1.985440938785e1" z3="2.332664651605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908538147298e0" y3="1.700346298436e1" z3="1.935794923227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708293578494e0" y3="1.772409542465e1" z3="2.494206549204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718307384813e0" y3="1.914918650627e1" z3="2.429180438445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947061027244e0" y3="1.986638851385e1" z3="1.854572975272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405064407661e0" y3="1.697581541925e1" z3="-1.896059346577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126058265640e0" y3="1.772958855458e1" z3="-1.343643554348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162708406729e0" y3="1.916666365799e1" z3="9.421239908750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382459020717e0" y3="1.984472743927e1" z3="8.186363893298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848849082796e0" y3="1.702587330530e1" z3="-2.119703598717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642149772033e0" y3="1.772982197021e1" z3="9.681303315930e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629397316484e0" y3="1.912725869440e1" z3="6.818504822632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856266481298e0" y3="1.983318479639e1" z3="1.357623428213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229850536098e1" y3="1.698592962353e1" z3="-2.698922050753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105719615436e1" y3="1.771748288879e1" z3="-2.522301210918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107677975193e1" y3="1.912009963813e1" z3="9.977850993037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230899414939e1" y3="1.984552664219e1" z3="1.291284134858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479565216763e1" y3="1.702887454431e1" z3="1.462316276398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357913369072e1" y3="1.774445877732e1" z3="-2.129835056117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354099994484e1" y3="1.917707921040e1" z3="4.130420208298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475427099916e1" y3="1.987090609294e1" z3="4.928951871667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723057522485e1" y3="1.703499827186e1" z3="3.173942974629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600472654267e1" y3="1.773853324618e1" z3="2.274994095368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600592989028e1" y3="1.915630253752e1" z3="9.216498017231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721681400722e1" y3="1.983341826928e1" z3="7.436950111534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969081135134e1" y3="1.703798556543e1" z3="2.397689059977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845877102567e1" y3="1.774435711062e1" z3="3.172619351121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844933490701e1" y3="1.915477525451e1" z3="2.421944440677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967763745976e1" y3="1.987266499125e1" z3="2.184046358713e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131718441608e-1" y3="1.644314708513e1" z3="-1.519246262929e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707640120430e0" y3="1.731036967110e1" z3="-1.418908415418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299437097280e1" y3="1.735521442164e1" z3="-1.498505109736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400545226249e0" y3="1.404460454213e1" z3="-1.499275374652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045468784109e1" y3="1.506287788794e1" z3="-1.390530608031e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659509397067e1" y3="1.320148949916e1" z3="-1.313489621998e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.234845819125e0" y3="9.884880730865e0" z3="-1.381531660736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890446090641e0" y3="8.932929176206e0" z3="-1.535768213535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353940374295e1" y3="9.935531366793e0" z3="-1.429587585898e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142220946787e0" y3="8.821095590188e0" z3="-1.514766638458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043223433614e1" y3="8.810496333273e0" z3="-1.485031333986e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780668614680e1" y3="6.716487967433e0" z3="-1.343929416479e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.848570794563e0" y3="2.572803527783e0" z3="-1.465857598294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.497232794393e0" y3="2.596593762906e0" z3="-1.421372501096e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405069125006e1" y3="2.581474900326e0" z3="-1.352549789513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298204831095e0" y3="1.467634946277e0" z3="-1.395553202533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.705569199972e0" y3="1.499128446920e0" z3="-1.382393410578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660590819146e1" y3="3.211262985955e-1" z3="-1.515957509319e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0141,-.0242,.0626;-1.1894,.6846,-.0114;-1.1674,2.127,-.2676;.0288,2.885,.0674;2.5141,-.0101,.1198;1.2704,.6806,-.177;1.275,2.1836,-.1131;2.51,2.8672,.2113;4.9486,.0122,.1132;3.7075,.7169,.0883;3.684,2.1393,.102;4.9027,2.8864,-.113;7.373,-.0174,.0194;6.178,.6877,-.0124;6.1996,2.1363,-.247;7.3967,2.8756,.0975;9.8763,-.0174,.12;8.6374,.683,-.1905;8.6469,2.1822,-.0676;9.8679,2.859,.3128;12.2973,-.0122,.2187;11.0626,.7002,.2084;11.0654,2.1423,.2874;12.2725,2.8663,.2906;14.7186,.0097,.0101;13.5139,.6894,.1226;13.4823,2.1405,-.0791;14.756,2.8952,-.0879;17.2456,-.0176,-.2512;15.9473,.7402,-.2943;15.9981,2.1613,.0075;17.193,2.8285,.1156;19.6964,.0146,.0804;18.4679,.7325,-.0037;18.4241,2.1063,.0363;19.6457,2.8616,-.169;.013,4.2486,.2656;-1.2335,4.9609,.2719;-1.2288,6.389,.3432;-.0017,7.0942,.3654;2.493,4.2786,.3635;1.2521,4.9825,.3799;1.2394,6.3794,.4011;2.4723,7.1159,.3316;4.9331,4.2928,.2498;3.7149,4.9883,.3842;3.7271,6.4095,.3125;4.9262,7.0785,.083;7.3841,4.2462,.2709;6.148,4.9702,.2705;6.1638,6.3908,.176;7.3866,7.0596,.06;9.8469,4.2627,.4375;8.6159,4.9639,.3713;8.6099,6.3673,.2343;9.847,7.0596,.1753;12.2908,4.2615,.4044;11.0711,4.977,.479;11.0536,6.3959,.3682;12.2991,7.1206,.3232;14.7506,4.3056,.2591;13.5352,4.9895,.3816;13.5323,6.3999,.4191;14.7638,7.1005,.3475;17.2172,4.2649,.1786;15.9815,4.9863,.2483;15.9692,6.3877,.2568;17.173,7.1189,-.0939;19.6719,4.2731,.1696;18.4312,4.9396,.1748;18.4687,6.3685,-.0949;19.6877,7.1033,.1919;-.0278,8.4887,.222;-1.2275,9.2132,.2226;-1.2267,10.6476,.206;-.0137,11.3721,.1012;2.4515,8.4828,.1666;1.2121,9.1804,-.0699;1.2378,10.6619,-.1552;2.4976,11.3621,.144;4.9043,8.4825,-.3268;3.6442,9.2316,-.1962;3.6953,10.663,.1104;4.9216,11.3459,.2584;7.4152,8.4922,-.2216;6.1595,9.2597,-.3298;6.1558,10.6593,.1082;7.3661,11.3282,.267;9.8344,8.478,-.1779;8.6229,9.2353,.0697;8.6152,10.6049,.1908;9.8586,11.3233,.231;12.3192,8.4683,.0363;11.1115,9.2231,-.2699;11.0846,10.657,.0505;12.2875,11.3548,.1343;14.792,8.5024,.1259;13.5593,9.1509,-.2119;13.5385,10.6971,-.2069;14.7787,11.3826,.0706;17.2131,8.551,.1432;15.9853,9.2363,.1155;15.9882,10.6651,.075;17.2259,11.3368,.1404;19.6626,8.5062,.2156;18.427,9.2234,.2122;18.4322,10.6473,.2528;19.675,11.3553,.264;.0003,12.7504,.0811;-1.2016,13.4889,.1828;-1.2188,14.8903,.0508;-.0087,15.6079,-.3453;2.4987,12.7551,.22;1.2679,13.4316,-.1718;1.2867,14.8949,-.3265;2.4968,15.6163,.0646;4.921,12.76,.4098;3.6975,13.4691,.3318;3.6894,14.903,.2613;4.921,15.6054,.2824;7.3795,12.7514,.4032;6.1563,13.4679,.4268;6.1591,14.8831,.3274;7.3828,15.5539,.1695;9.851,12.7329,.3105;8.6059,13.4536,.333;8.5862,14.8502,.1827;9.8139,15.5646,-.1904;12.2996,12.7485,.332;11.0699,13.4221,.2999;11.0979,14.8264,-.0706;12.3366,15.5686,.0569;14.736,12.7833,.2038;13.534,13.4739,.3012;13.5274,14.9056,.2245;14.7759,15.6354,.2451;17.2541,12.774,-.0783;15.9675,13.5244,-.0384;15.9995,14.9467,.2581;17.2245,15.6205,.2854;19.6843,12.7792,.2701;18.4808,13.4991,.209;18.4655,14.8963,.2455;19.694,15.6031,.1881;.0064,17.0829,-.1962;-1.2252,17.7543,.1868;-1.2125,19.1615,.2519;.0233,19.858,.1868;2.4788,17.0205,.1474;1.2708,17.7589,.0632;1.2653,19.139,.1802;2.503,19.8544,.2333;4.9085,17.0035,.1936;3.7083,17.7241,.2494;3.7183,19.1492,.2429;4.9471,19.8664,.1855;7.4051,16.9758,-.1896;6.1261,17.7296,-.1344;6.1627,19.1667,.0942;7.3825,19.8447,.0819;9.8488,17.0259,-.0212;8.6421,17.7298,.0097;8.6294,19.1273,.0682;9.8563,19.8332,.1358;12.2985,16.9859,-.2699;11.0572,17.7175,-.0252;11.0768,19.1201,.0998;12.309,19.8455,.1291;14.7957,17.0289,.1462;13.5791,17.7445,-.213;13.541,19.1771,.0413;14.7543,19.8709,.0493;17.2306,17.035,.3174;16.0047,17.7385,.2275;16.0059,19.1563,.0922;17.2168,19.8334,.0744;19.6908,17.038,.2398;18.4588,17.7444,.3173;18.4493,19.1548,.2422;19.6776,19.8727,.2184;-.1132,16.4431,-1.5192;6.7076,17.3104,-1.4189;12.9944,17.3552,-1.4985;1.4005,14.0446,-1.4993;10.4547,15.0629,-1.3905;16.5951,13.2015,-1.3135;1.2348,9.8849,-1.3815;6.8904,8.9329,-1.5358;13.5394,9.9355,-1.4296;4.1422,8.8211,-1.5148;10.4322,8.8105,-1.485;17.8067,6.7165,-1.3439;-1.8486,2.5728,-1.4659;5.4972,2.5966,-1.4214;14.0507,2.5815,-1.3525;1.2982,1.4676,-1.3956;8.7056,1.4991,-1.3824;16.6059,.3211,-1.516;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4537081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5881446</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0471972</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7070752</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3845071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9755956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4395167</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5444177</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0346725</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4401409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4855861</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4390012</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4407570</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317163</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4385319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4347804</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4383097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4347943</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335597</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4383318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4357067</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334287</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4383810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4366554</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334053</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4384168</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4376233</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335592</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4383903</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4380948</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335695</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.438148</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.138894973974e-2 -2.378454592258e-2 -1.560893836689e-2 1.852743595054e-2 4.380272637388e-2 -2.772680201845e-2 3.461077046290e-3 5.394769431133e-3 -3.346833499474e-2 -2.480266077444e-3 2.974685370171e-2 -5.937402772631e-3 -3.878064940067e-4 -7.159506568055e-3 -2.922550856386e-2 -9.799918880044e-3 2.363621714370e-3 -2.238236297667e-2 3.237186086577e-2 4.142765353158e-2 3.894268910358e-2 2.457505239925e-2 -1.875333235360e-2 -5.510232128601e-3 2.952721814895e-3 -3.918683538290e-3 -6.298695756044e-4 3.364539677614e-2 -2.184619841310e-2 -1.149578989585e-2 -4.185554910400e-2 4.001409870135e-2 -8.882935802130e-4 1.638310118006e-2 -3.569991181231e-2 -4.940175082212e-2 2.520156569726e-2 -4.498263808325e-2 -2.666046416005e-2 -2.978660779102e-2 8.130009354942e-3 -6.883046384957e-2 -8.870228870444e-4 2.425739916946e-2 -5.420910273309e-3 3.997630886853e-2 -3.972154327642e-2 -1.067393205791e-2 1.570113488388e-2 -4.106328656091e-3 
-1.665779658311e-2 -1.839298657492e-2 4.627127524538e-2 4.914171384216e-2 -1.344248284913e-2 2.296284977834e-2 -5.439022626018e-2 -4.423664133927e-2 -4.573626316074e-2 -2.285786854292e-3 4.155224641743e-2 1.371117276058e-2 2.063811875438e-2 -1.742325231838e-2 9.445412824578e-3 -2.532034258245e-2 -2.102925989034e-2 9.966240364387e-3 5.676028971703e-2 -3.688025499901e-3 -3.895102764687e-2 3.046583281785e-2 2.142371003474e-2 1.747462052274e-2 -3.209533598849e-2 2.493215628346e-2 -3.552904734835e-2 -2.444305842720e-2 -3.871940616209e-3 5.334320164328e-2 -7.717572591403e-4 -4.645470295667e-3 -1.409781849240e-2 1.391849194497e-3 -2.296952699322e-2 -6.201235024055e-2 -2.151365345453e-2 -1.254086870415e-2 6.019395367166e-2 -2.716892841758e-2 -1.118346892341e-2 -3.394069875818e-2 -3.609211533504e-2 3.139029085472e-2 -1.050579259245e-2 -4.460845191895e-2 5.963975206938e-3 -3.092840245551e-2 -5.707647760542e-3 -9.251135211248e-3 4.816308913186e-2 -2.091418942338e-2 -4.122627739666e-2 6.395122439234e-3 
-3.661949154965e-2 1.213121260547e-2 2.568899510144e-3 -1.148427661758e-2 2.531526646405e-2 -1.103904835534e-2 1.028891943465e-2 -1.682783901477e-2 -6.069378153669e-3 2.073723187024e-2 3.105857034460e-2 -3.342973456030e-2 2.914324462004e-2 -6.010720291217e-3 1.141290500567e-2 6.164035516319e-2 -1.369647736196e-2 7.166241023002e-3 -7.132749148680e-3 -4.515614757959e-4 -1.266329641918e-3 1.713570693333e-2 1.477499263322e-2 7.952145816867e-3 8.455224378555e-3 -1.216438636225e-2 1.312931679747e-2 4.134266707514e-3 -1.522043164885e-2 3.409282410184e-2 5.669179574873e-3 -1.066851972273e-3 -3.872309304742e-2 2.744264179026e-2 1.539866745172e-2 -2.366872039465e-2 5.200774918569e-4 1.549140495849e-2 4.984360812252e-2 -2.365874955129e-2 4.439821767252e-2 -1.448482372854e-3 -8.309049498339e-3 3.058989637353e-2 -1.090175680449e-2 -1.560684205300e-2 -4.149584073340e-2 2.641326460757e-2 -2.736519272147e-2 7.124139645035e-4 6.248093313165e-3 2.005971729662e-2 5.058377673368e-3 6.327639585694e-3 4.543451800879e-2 
-5.685820435890e-2 -1.831548651529e-2 -1.702232389292e-2 3.931485965273e-2 -1.059959975931e-2 6.381084058441e-2 -8.047281736476e-3 9.195292984499e-3 2.609009365375e-2 -1.958085831819e-2 2.428023314954e-2 1.885454855308e-2 1.007559620133e-2 -1.347465172051e-2 3.479296341082e-2 1.500627479102e-2 -5.397998815789e-2 1.701981126443e-2 -1.598166274155e-2 -9.152246983993e-3 2.603883009800e-2 2.849064584493e-2 1.721984252322e-2 2.852124999955e-2 4.161609835967e-3 8.952662886187e-3 2.969927762832e-2 1.443100643930e-2 -1.756602167002e-4 1.851159543477e-2 2.627835863227e-3 -1.633786263304e-2 3.859517159856e-3 6.401266742644e-3 -3.281084765659e-2 -5.046529920887e-2 -2.199182344328e-3 5.317783247821e-2 -1.644974056514e-2 1.843465049519e-2 1.023521036743e-2 -1.450298660534e-3 -1.621666355687e-2 -2.727333539430e-2 -1.390195746152e-3 -5.319897627224e-3 -1.599952354057e-2 2.420344795683e-2 -1.155069525065e-2 3.124676020043e-2 -4.480180310869e-2 -1.018116791027e-2 1.805887649500e-2 4.454358839507e-2 -5.311209500626e-2 
-4.983779447623e-3 3.118769674373e-2 9.848976449555e-5 -3.015946236186e-4 4.166485501531e-2 7.620792308586e-3 3.887255985493e-2 2.465550517170e-2 -4.960386304975e-2 1.942823646634e-3 4.429604644971e-3 -3.726726075856e-2 -1.572190612335e-2 1.581271993240e-3 1.872771339889e-2 -5.730378510519e-2 -2.641425060227e-2 -2.610230256091e-2 1.314330488382e-2 2.858367951476e-2 4.493481971385e-2 -2.849024106805e-4 -6.141605249558e-3 -1.483747593055e-2 -4.436525528966e-2 -5.984047692132e-2 3.396754181599e-4 -2.841346983194e-2 1.758556382642e-2 2.554379917247e-2 -3.878249022067e-4 1.024283762964e-2 2.351935847576e-2 8.688985004272e-3 -2.388091995972e-2 -2.693817726702e-2 -2.553208508130e-3 -1.475490572971e-2 2.580873076990e-2 4.528146127056e-2 1.324446665666e-2 -1.733960423355e-3 -9.704730140528e-3 -1.598784181894e-2 1.891485747633e-2 -1.315653458221e-2 7.481122970025e-3 6.595664841727e-2 -1.728130057281e-2 9.583192864878e-4 2.760914106814e-2 -1.537572985920e-4 -2.050566129128e-2 5.009800222802e-4 -1.711419046419e-2 
-3.884108938232e-2 -3.634975850678e-2 -1.074213244135e-2 1.453695830125e-2 -6.349050961599e-3 -3.602488697892e-2 -4.828146392034e-3 1.472338706712e-2 5.220930392297e-4 8.441224782956e-3 -6.995553770322e-3 -3.117596486477e-3 -3.402440915622e-3 -4.401487996100e-3 -1.610485530722e-2 -3.485771558602e-2 5.973885268763e-3 -4.802866289356e-3 1.103120715815e-2 -1.226541267656e-2 -2.608487847895e-2 -1.553395956715e-2 -5.364131818762e-3 -2.774778781804e-2 -1.508364734064e-2 4.677643792420e-4 2.943697067487e-2 -3.054848917560e-2 -3.042557258190e-2 3.392319919993e-2 -3.115500435345e-2 -1.419540626707e-2 -3.013765954526e-2 1.475130862184e-3 -2.021392104223e-2 6.578564251654e-3 -1.517435628468e-3 5.298804921479e-3 5.819852198811e-3 -2.779256731845e-2 4.605215451639e-2 -2.749882169958e-2 -3.873068493121e-2 5.599888556820e-3 -4.292241782073e-3 3.849289366239e-2 1.557134233977e-2 3.053199054655e-2 1.047870518862e-2 -2.061096351167e-2 3.649854122894e-2 2.417985500630e-3 -5.924830719094e-3 1.242635381095e-2 -7.124832457137e-3 
-7.020637587620e-3 2.572226559191e-3 -3.510131768258e-2 1.126111891566e-2 1.077620842409e-2 -1.524201739284e-2 2.300248545855e-2 2.332178046113e-2 -2.449980938348e-2 -2.539158673447e-2 -1.011116920321e-2 4.536383610813e-2 2.361900193934e-2 -1.448252939670e-3 -1.979067375417e-2 -8.640330436146e-3 2.404554636031e-2 1.495205122135e-2 -1.651175434604e-2 3.001513011658e-2 -2.516668768704e-2 -1.996816257220e-2 1.899046455479e-2 -9.283860299738e-3 1.191849116802e-2 -2.181523352153e-2 -2.447894036890e-2 -4.870775459971e-2 2.308774322567e-2 -1.958075813817e-2 3.380649237326e-2 2.454111543594e-2 -1.335610057240e-2 -6.910769885497e-3 5.129472131354e-3 2.119667442855e-2 7.257760148727e-3 -2.173184798548e-2 -6.507157005991e-3 -6.678646526635e-3 7.037355012075e-3 -1.068726214000e-2 4.781808281665e-3 -2.380716806897e-2 1.907707443850e-2 -2.692122577128e-2 1.981056272160e-3 1.946607617921e-2 4.423238079010e-2 1.489842500724e-2 -3.080017895487e-3 -5.949332244552e-2 6.647211258873e-3 2.315249353218e-3 2.557612243544e-2 
1.901838111460e-2 -1.175481907895e-3 7.641801722350e-2 3.315536879313e-2 5.231889248525e-2 -9.919047796487e-3 -2.584794141375e-2 2.982591193244e-2 2.606563376783e-2 3.784320457000e-2 -1.518727823335e-2 -5.187364396896e-2 8.172361598991e-2 -4.921987421062e-2 3.518230814195e-3 -3.411391526665e-2 -1.801179264808e-3 -4.462886205112e-4 -6.542451917298e-2 2.554449785330e-2 -8.326834801106e-3 -5.351007721648e-3 8.995375205266e-3 -8.899279942000e-3 5.757235843477e-2 -5.339301500574e-3 9.298959155193e-3 -8.493431962330e-3 1.028910650705e-2 5.372176002737e-3 1.644092956560e-2 -4.722117732534e-2 -7.187607089598e-2 -1.136222227484e-3 4.495298439744e-2 8.280981270726e-3 6.167778560190e-4 8.239321193695e-3 -1.224315677970e-2 -2.145980094465e-2 1.171377285295e-2 -4.316777352522e-2 -1.569910782170e-2 1.195467397840e-2 -1.990603535823e-2 1.414604065116e-2 -3.667050600520e-3 3.964217004662e-3 3.842622250934e-2 3.531647358004e-2 -2.057184628965e-2 -1.114112154049e-2 1.551612277770e-2 5.584552318946e-3 -5.412494102387e-2 
-6.225194277263e-3 -5.962182481555e-2 4.690034178310e-3 1.962766442242e-2 -8.189312792244e-3 4.428983887673e-2 8.355597283851e-3 6.184370777301e-3 4.610026066505e-2 2.863187248475e-2 3.725101431459e-2 -7.448671583889e-3 1.746901542708e-3 2.343646771010e-2 3.417350197173e-2 2.802296382370e-2 2.668883424027e-2 9.063444397620e-3 4.768456083857e-2 1.672298720196e-2 8.689674541154e-3 -1.977416724679e-2 -5.023017139826e-3 -1.459927308499e-2 2.577721905959e-2 7.446179855303e-4 1.240510800915e-2 1.766141671705e-2 4.833072717666e-3 -2.320320324395e-2 2.660753883484e-2 -3.712921294494e-2 1.702405188363e-2 -1.945727476932e-2 6.497056462644e-3 1.144054837015e-3 1.326701685823e-2 -3.981715093308e-2 -4.220166172940e-2 2.103670641047e-2 -1.440584893602e-3 -7.312142898288e-3 4.560226282602e-2 -4.241029137579e-2 1.031106657695e-2 1.645983149925e-2 -2.657158522597e-2 3.157418933650e-2 1.840074166989e-2 2.778204322826e-2 -2.267864949715e-4 2.358909917151e-2 -8.216812653988e-3 -3.230853613953e-2 3.643600286954e-3 
1.329714251107e-2 -4.880987583053e-2 -5.049787900758e-4 2.391473113893e-3 2.045567707491e-2 -7.804185548239e-2 -3.272130232935e-3 -2.727061266307e-4 -1.671997283863e-2 5.016496533994e-2 -2.184152770485e-2 -2.984313872081e-4 2.271308877153e-2 1.646777449645e-3 1.347672245195e-2 -2.193491772053e-2 -1.703029896890e-2 5.309644813150e-2 2.068425327892e-2 -9.671638677838e-3 -4.738989103227e-3 7.362575072128e-3 -7.972521717621e-4 -1.944405351603e-2 -1.817006418483e-2 1.321593749758e-2 2.235097247625e-3 1.987840445204e-2 -5.840619381164e-3 4.150801122723e-2 -6.586102243736e-3 -2.001992373138e-2 2.530320963333e-2 -3.874148032093e-2 3.488593388078e-2 1.680763379078e-2 5.379365953748e-2 -2.833493019023e-2 1.640116491928e-2 -3.882641733506e-2 3.697974932486e-2 2.251088342144e-2 3.287329195432e-2 -1.492209126204e-2 3.324308347094e-2 -7.447582463412e-3 -1.276678287996e-2 -4.194150864558e-3 -2.662328441860e-2 -2.155218427657e-3 -3.048038064150e-3 6.078527691907e-3 5.363294018376e-2 8.742851966420e-4 -6.612609862196e-2 
8.967877464060e-3 1.372379199423e-2 1.644082938581e-2 -1.246048031077e-2 2.654890328530e-2 3.936111806179e-2 1.801885853904e-2 -4.845427556133e-2 -2.166526166588e-4 7.138399258777e-2 -2.855201122648e-3 6.286723688074e-2 -1.187458246454e-1 1.400830474239e-2 -1.599850452261e-2 -2.928890699778e-2 2.317804222463e-2 -5.343981112670e-4 -1.104019442372e-2 -2.843099834826e-2 -1.450871491692e-2 -2.210148272708e-2 -3.185549265312e-2 -5.866381200344e-2 -6.350604420070e-2 -1.966492486382e-2 4.409472757166e-3 -3.876073522169e-2 -4.683503868309e-3 2.396443054569e-2 1.583705556020e-2 3.059855145575e-2 6.276069908325e-2 -2.087261092570e-2 -2.824716917510e-2 3.430712700558e-3 1.292070594798e-2 -1.438896873807e-2 -3.661332673998e-2 -9.259941939260e-3 7.787316424466e-3 1.626674283559e-2 -2.425318050906e-2 -3.960682879993e-2 1.101676092603e-2 5.424220984727e-2 -1.179377941899e-2 2.909393211177e-3 5.993524733708e-3 -9.428231920951e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.024914808876e-2 -3.249250598968e-2 7.012044816856e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.187458246454e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.697572437685e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.187458246454e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018618137340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930832313851e-1 5.099173737774e-1 4.612080865028e-1 7.598093430037e-1 4.547728451350e-1 5.057658545653e-1 1.807197724800e-1 4.892983707925e-1 4.936712743578e-2 3.329609997129e-2 4.807737805159e-3 3.068234281029e-2 4.588995167568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019047584133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980616091017e-1 5.064483121008e-1 4.657204937769e-1 7.598867620754e-1 4.549115053231e-1 4.762121028526e-1 1.836685128125e-1 5.117833676596e-1 4.597775319323e-2 2.674637511223e-2 5.209974436825e-3 3.536750337601e-2 4.905331231249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988928980882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870351824228e-1 5.873096198722e-1 3.907229184966e-1 5.860861036420e-1 3.935128254560e-1 5.411557465264e-1 3.017357363871e-1 5.124851958754e-1 5.066063063339e-2 6.314992573226e-2 5.966867216303e-2 5.922167902277e-2 5.618474465215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034289851277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129293137371e-1 5.000321388608e-1 4.621026945595e-1 7.642416149308e-1 4.863545566962e-1 5.032914431077e-1 1.850021195853e-1 4.606942169904e-1 4.887814562069e-2 3.016934781669e-2 9.797255725213e-3 2.555582918296e-2 4.524117446344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013858451759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934150749230e-1 5.100765873524e-1 4.515502906468e-1 7.620365793373e-1 4.603371221935e-1 5.070927360413e-1 1.825550730606e-1 4.859887843157e-1 4.795968389072e-2 3.215134250400e-2 5.241609006870e-3 2.875214217059e-2 4.670142631614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992234453543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958291779999e-1 5.838419210367e-1 3.952117052110e-1 5.914584787037e-1 3.952663657823e-1 4.979684384655e-1 2.916708931572e-1 5.566209617874e-1 5.645337273729e-2 5.694742160745e-2 5.967898160196e-2 6.188810735591e-2 4.939862809707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980576806268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938665114941e-1 5.861252670967e-1 3.950292814343e-1 5.802702209174e-1 3.852806013927e-1 5.067426395583e-1 2.873243232753e-1 5.638798457303e-1 5.322829449985e-2 5.069690082251e-2 6.475073403310e-2 6.391202933796e-2 4.947015667533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019065709509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893562391419e-1 5.112575482353e-1 4.567828841507e-1 7.647939148711e-1 4.632303403032e-1 4.992735644041e-1 1.862658082960e-1 4.843301600643e-1 4.765864502295e-2 3.270005537700e-2 6.054118551825e-3 3.011116719828e-2 4.725126389204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989174385003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772145669785e-1 5.193046106557e-1 4.512565120003e-1 7.543596488528e-1 4.331758650174e-1 5.018649222759e-1 1.777259012534e-1 5.113384684072e-1 4.762015594217e-2 3.183152313653e-2 2.723589825950e-3 3.391468838093e-2 4.684393227641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997240414663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744020576100e-1 5.211450153203e-1 4.418345250546e-1 7.498515225360e-1 4.506626304888e-1 5.060504383609e-1 1.812693038360e-1 5.041520536106e-1 4.662373014081e-2 3.516716839482e-2 3.147491512471e-3 3.440463278124e-2 4.852984501683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007441521796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921237674995e-1 5.118091501990e-1 4.299145688028e-1 7.454793816303e-1 4.727459432590e-1 5.158344269642e-1 1.881917835209e-1 4.857051125319e-1 4.643820897039e-2 3.495221310884e-2 6.401930343372e-3 2.872280492609e-2 4.912223003983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973482012832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917848907983e-1 5.858439450921e-1 3.969391767190e-1 5.717625945715e-1 3.845833415556e-1 5.466369432423e-1 2.934492067509e-1 5.248464308648e-1 4.931102914060e-2 5.812519282523e-2 6.763494518772e-2 5.145735794513e-2 5.110695813914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020394539857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961932111879e-1 5.077456074820e-1 4.602207202418e-1 7.692008405778e-1 4.537186608624e-1 5.017733523397e-1 1.779890467174e-1 4.917345490562e-1 4.857285606991e-2 3.254399764686e-2 3.806448648724e-3 2.992103486185e-2 4.697421416474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019381722121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974773718242e-1 5.070346624954e-1 4.642639811528e-1 7.566802158932e-1 4.590942874714e-1 4.783091607472e-1 1.838297475211e-1 5.103181094283e-1 4.530704270860e-2 2.714856454537e-2 4.880449108460e-3 3.590174661382e-2 4.913638261071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992571361381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883828665554e-1 5.856614961443e-1 3.886031275294e-1 5.928379941868e-1 3.965596369192e-1 5.410837858696e-1 3.016337642613e-1 5.081330179243e-1 5.118779782205e-2 6.259685796101e-2 5.871463910955e-2 5.990327728712e-2 5.727309981093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035975519161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117032326676e-1 5.005966955058e-1 4.622916117488e-1 7.670506542356e-1 4.812543578616e-1 5.010586378097e-1 1.871830426009e-1 4.642660532378e-1 4.867541365508e-2 3.033535299217e-2 9.506984259266e-3 2.587050774378e-2 4.618297484318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014965908181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943678794540e-1 5.099039205757e-1 4.552099585226e-1 7.601721709281e-1 4.647075710655e-1 5.043182796762e-1 1.815093794323e-1 4.836582955934e-1 4.740960921733e-2 3.286047774309e-2 5.219053304151e-3 2.866008613598e-2 4.696922653281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992381769187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936705658642e-1 5.848510259328e-1 3.878700822658e-1 5.962453593832e-1 3.946814535664e-1 5.011796579414e-1 2.926526975649e-1 5.552321442677e-1 5.785892960651e-2 5.869579550775e-2 5.793335193024e-2 6.150455283442e-2 5.000615252140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974672514851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933224935170e-1 5.865531792437e-1 4.019971037021e-1 5.685134325770e-1 3.877992345397e-1 5.048023469061e-1 2.900859816734e-1 5.630947260526e-1 5.166565154140e-2 4.742880088904e-2 6.734667555149e-2 6.347684253583e-2 4.858604612190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012169314751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884849170328e-1 5.120871407072e-1 4.577858193419e-1 7.539965316235e-1 4.593953973749e-1 5.019252857461e-1 1.910487611188e-1 4.854203042359e-1 4.810597872588e-2 3.118990074752e-2 6.859577261905e-3 2.941881152021e-2 4.645088931450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996919732519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776098109807e-1 5.189316912015e-1 4.474754022566e-1 7.604444438788e-1 4.433468035473e-1 5.064226472625e-1 1.741616347748e-1 5.045788166003e-1 4.807908512924e-2 3.237003816922e-2 1.835077703454e-3 3.477467540709e-2 4.688960560801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999552769030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813943024216e-1 5.168863252066e-1 4.431313257471e-1 7.567909057761e-1 4.515336536430e-1 5.007239598678e-1 1.775856840894e-1 5.059497452119e-1 4.564481155640e-2 3.343470848828e-2 2.730829311469e-3 3.485381235186e-2 4.889270535855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994739579038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770762597149e-1 5.196800456922e-1 4.362031622135e-1 7.494738494135e-1 4.500674910478e-1 5.068008578209e-1 1.800448434919e-1 5.080064326257e-1 4.563343484724e-2 3.362366737297e-2 2.660761140995e-3 3.564003933481e-2 4.982873432194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014578897997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940420114766e-1 5.093343375421e-1 4.450421052803e-1 7.593243557621e-1 4.769028361781e-1 5.090767328110e-1 1.842530889430e-1 4.760062337093e-1 4.728493008744e-2 3.239242332079e-2 6.603074411938e-3 2.741536199251e-2 4.690140648226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012652691471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967684411365e-1 5.085936468166e-1 4.484875275026e-1 7.472583141101e-1 4.679601016197e-1 5.044750368269e-1 1.878449077207e-1 4.884630484343e-1 4.730249799854e-2 3.415734210202e-2 5.957577377136e-3 2.787660336571e-2 4.750764646029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023890693123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969833594129e-1 5.066000425032e-1 4.670121301956e-1 7.727435229375e-1 4.541067411050e-1 4.765842726827e-1 1.779404970782e-1 5.098386057253e-1 4.634720977098e-2 2.646768364784e-2 4.536761671384e-3 3.551335610583e-2 4.921651028679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986127799715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905964895762e-1 5.884694796845e-1 3.859612484155e-1 5.737939509385e-1 4.123127268713e-1 5.458057814021e-1 2.938322873309e-1 5.129646859248e-1 4.858170570524e-2 6.253454277752e-2 6.379983849283e-2 5.390617074704e-2 5.356889184869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975053069901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865396689331e-1 5.912921093823e-1 3.920235228323e-1 5.837324793904e-1 3.771686927665e-1 5.484685285863e-1 2.841989901420e-1 5.309021309146e-1 5.121379084125e-2 5.672384168862e-2 5.937156416697e-2 6.104176916917e-2 5.237598108792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978269793054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929427936545e-1 5.838824457338e-1 3.881469082902e-1 5.847405809810e-1 3.959836406464e-1 5.459604147034e-1 2.922235728076e-1 5.161676940935e-1 4.972105378524e-2 5.874293152681e-2 6.387761436525e-2 5.346458040684e-2 5.241556205896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990083443144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921166647255e-1 5.836050034771e-1 3.988142568495e-1 5.830292976863e-1 3.945051173380e-1 5.352663322713e-1 3.018055171899e-1 5.146415709709e-1 5.100166742376e-2 6.276468394170e-2 6.158085929832e-2 5.689257468806e-2 5.405989728407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034788528647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129229307218e-1 5.001731820876e-1 4.678890333760e-1 7.735942071351e-1 4.672779018607e-1 4.754202233046e-1 1.763185656467e-1 5.005236234207e-1 4.692678292107e-2 2.664134985591e-2 7.536272588888e-3 3.093558743365e-2 4.862886829445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999349626178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744545964372e-1 5.188892483717e-1 4.452013415887e-1 7.526002017346e-1 4.466563858224e-1 4.994993973526e-1 1.841197357180e-1 5.085383101348e-1 4.669827010040e-2 3.455272376811e-2 2.244183448744e-3 3.758162075418e-2 4.831361094672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995389373026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767644849587e-1 5.186005508745e-1 4.504204677317e-1 7.515183719130e-1 4.343111045200e-1 5.018423665902e-1 1.813328762874e-1 5.136498478108e-1 4.743740008187e-2 3.363067565116e-2 2.861547067203e-3 3.578648772180e-2 4.723319181768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013018976216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892605484615e-1 5.121552055250e-1 4.426747377946e-1 7.520624490602e-1 4.684141818637e-1 5.156659675819e-1 1.877875871915e-1 4.805547317005e-1 4.971677942172e-2 3.507781991620e-2 5.645324875196e-3 2.813175157187e-2 4.587189125219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009930411327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916727556200e-1 5.111398480583e-1 4.440595134878e-1 7.562937024891e-1 4.640004735007e-1 5.153774649212e-1 1.835807486787e-1 4.809608289530e-1 4.990935756654e-2 3.400439194550e-2 5.355258099412e-3 2.808427029746e-2 4.549179770929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974388899608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896294074734e-1 5.882273574985e-1 3.867113114571e-1 5.747191171111e-1 3.869081065831e-1 5.504344555503e-1 2.916591799340e-1 5.276032686820e-1 5.026111839003e-2 5.885680176095e-2 6.591242136431e-2 5.228536013324e-2 5.118099367003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997005802643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798045991839e-1 5.167293292198e-1 4.554707648987e-1 7.526729159715e-1 4.448471970999e-1 5.009699003472e-1 1.839436363212e-1 4.969044949113e-1 4.868719135639e-2 3.594720315590e-2 3.439127447548e-3 3.237136855548e-2 4.521807417398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997885564241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789449112123e-1 5.172631335250e-1 4.437857962452e-1 7.622941047793e-1 4.485007274564e-1 5.013009076755e-1 1.767120772344e-1 5.050893843674e-1 4.680598870836e-2 3.295074253820e-2 2.685371770641e-3 3.413300602368e-2 4.741941270459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999809764036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767859534713e-1 5.191551938111e-1 4.421965100310e-1 7.572313234390e-1 4.521272993070e-1 5.058337299692e-1 1.771085525051e-1 5.036622427639e-1 4.668383179715e-2 3.493704385654e-2 2.166833822895e-3 3.381449353667e-2 4.810675572555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996216954927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799912455055e-1 5.175219583240e-1 4.512165274638e-1 7.592854859907e-1 4.381489500055e-1 5.022621698844e-1 1.749230226332e-1 5.081355780175e-1 4.776727619883e-2 3.522336963289e-2 2.087018387643e-3 3.299612560196e-2 4.665822728161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001707583482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826114405666e-1 5.152347667606e-1 4.488416782198e-1 7.685193164947e-1 4.476139423975e-1 4.972035383216e-1 1.716794648908e-1 5.049444797307e-1 4.631800335037e-2 3.541498409331e-2 2.095981129591e-3 3.343784725697e-2 4.779214026980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997798021360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844342412308e-1 5.150736057303e-1 4.486623151614e-1 7.655594976364e-1 4.494150754612e-1 5.077441591616e-1 1.669903417613e-1 4.958667448274e-1 4.849990301214e-2 3.579993632837e-2 1.955435976367e-3 3.242986192067e-2 4.536690315208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000279372760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839878272636e-1 5.149343272453e-1 4.444207864431e-1 7.689097943355e-1 4.513974618822e-1 5.096362372338e-1 1.681629823582e-1 4.950543843586e-1 4.877448354155e-2 3.587517500280e-2 1.687055367005e-3 3.197519487750e-2 4.546366285048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992362064415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768607042703e-1 5.182928179363e-1 4.498272129729e-1 7.485081348718e-1 4.441088631190e-1 5.055784359475e-1 1.860098139678e-1 4.976570887199e-1 4.902852478635e-2 3.581121627463e-2 2.959543752264e-3 3.191606762956e-2 4.580364016706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013468733167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906320017764e-1 5.108720756078e-1 4.751692232219e-1 7.507120973271e-1 4.411750034273e-1 4.690195249055e-1 1.917470779697e-1 5.221587352574e-1 4.584750296916e-2 2.525990376111e-2 6.712675212392e-3 3.561321278845e-2 4.854969894309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998875905243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774711934658e-1 5.183281389493e-1 4.444546649760e-1 7.611777603376e-1 4.455806340127e-1 5.036002085926e-1 1.755417235629e-1 5.065341743288e-1 4.733662711633e-2 3.337050529584e-2 1.939889104217e-3 3.601103267793e-2 4.752935282278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993523314805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793405751411e-1 5.189404431725e-1 4.493002535643e-1 7.458780231006e-1 4.453601951117e-1 4.992320071548e-1 1.830059654765e-1 5.084015548957e-1 4.701948150546e-2 3.249492012538e-2 3.902431130706e-3 3.327981391092e-2 4.736765051570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016399603221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991501777183e-1 5.049648291011e-1 4.922559845462e-1 7.456282754176e-1 4.484673320777e-1 4.536818619339e-1 1.969230495134e-1 5.140841799229e-1 4.532041101504e-2 2.510976281030e-2 8.574587100458e-3 3.474585761651e-2 4.749329444766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995229835702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757065975760e-1 5.194157251992e-1 4.467494659750e-1 7.465928475824e-1 4.400190392219e-1 5.081469469383e-1 1.867562911899e-1 5.046812839850e-1 4.874578002090e-2 3.627324695782e-2 3.183315966501e-3 3.291519040531e-2 4.604410468414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991826321980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753096817840e-1 5.215362509687e-1 4.418761802720e-1 7.495670710249e-1 4.439582238389e-1 5.050362726596e-1 1.788539464927e-1 5.111251696793e-1 4.766086363919e-2 3.257645486755e-2 2.569945651744e-3 3.386068470588e-2 4.789557639560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998728462887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754757234330e-1 5.198773939206e-1 4.513353420055e-1 7.499933660139e-1 4.401394537553e-1 5.000186508200e-1 1.802554713934e-1 5.129311945219e-1 4.711697956775e-2 3.217012775834e-2 2.852404118093e-3 3.877950444600e-2 4.778285113348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025348317446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045639821907e-1 5.009221852024e-1 4.778050310341e-1 7.759896217582e-1 4.512373875913e-1 4.660285739248e-1 1.776276971022e-1 5.090526829948e-1 4.588406057041e-2 2.658281419563e-2 6.373771522220e-3 3.536528702020e-2 4.791522233921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997698411648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773827603600e-1 5.188507751016e-1 4.437739573271e-1 7.572994305797e-1 4.442656342523e-1 5.059691713846e-1 1.788364067559e-1 5.074114765798e-1 4.715845222553e-2 3.438961472848e-2 2.028704937275e-3 3.268453311923e-2 4.764749429711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994899227061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810255466000e-1 5.171261869047e-1 4.457691343352e-1 7.602266122833e-1 4.446317834559e-1 5.045295042611e-1 1.749643716182e-1 5.041038838418e-1 4.781613074762e-2 3.344749355795e-2 2.470136235886e-3 3.214813132170e-2 4.664031189742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003153353128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824391238410e-1 5.156894480990e-1 4.529451143116e-1 7.519729949082e-1 4.444614679802e-1 5.020976734160e-1 1.786136189459e-1 5.062688143139e-1 4.814523114866e-2 3.317785749984e-2 3.121546121709e-3 3.753160291678e-2 4.668885962576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022321258884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027307836712e-1 5.036075304045e-1 4.814165348701e-1 7.584813243940e-1 4.528074418689e-1 4.639821260580e-1 1.874024458328e-1 5.107723151305e-1 4.541081711147e-2 2.550428866069e-2 7.326010971171e-3 3.499464659051e-2 4.788499331995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996803450339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795717010098e-1 5.174330307211e-1 4.486846871425e-1 7.545923533160e-1 4.449641987966e-1 5.053564193211e-1 1.788066436611e-1 5.023697973915e-1 4.831723521556e-2 3.504143811120e-2 2.906513413622e-3 3.244475091945e-2 4.631468131974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993620584182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806695393897e-1 5.179945609229e-1 4.445300152164e-1 7.598549758827e-1 4.470767640338e-1 5.034792824122e-1 1.716794311334e-1 5.062001764228e-1 4.697826591086e-2 3.293151291561e-2 1.968300678903e-3 3.257418830229e-2 4.768357096013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993597701906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774708718428e-1 5.192354577727e-1 4.492248480791e-1 7.519859144255e-1 4.442688805191e-1 4.988152047788e-1 1.805247847021e-1 5.076402297664e-1 4.734639364710e-2 3.255674164324e-2 3.534269248013e-3 3.397984336910e-2 4.701426211244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995701057975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771701202205e-1 5.178811769202e-1 4.572734205620e-1 7.478917536427e-1 4.448246455369e-1 4.965936319216e-1 1.883505994422e-1 4.988231115683e-1 4.840876827444e-2 3.538166246997e-2 4.732639883779e-3 3.302428519241e-2 4.534524234009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011278184597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901294702364e-1 5.110619949053e-1 4.716366128248e-1 7.596015092309e-1 4.437706172460e-1 4.695180935896e-1 1.854627604055e-1 5.188567648084e-1 4.578563136042e-2 2.587923640256e-2 6.282834170760e-3 3.478066700320e-2 4.851199241257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996661805659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771147154333e-1 5.189867978378e-1 4.434174117682e-1 7.524353472391e-1 4.492926141218e-1 5.086307502378e-1 1.787867556721e-1 5.023436937191e-1 4.801274850394e-2 3.449821657909e-2 2.691072797156e-3 3.401032314474e-2 4.644135860482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997579730100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800182727481e-1 5.176458526990e-1 4.457580637115e-1 7.666048917479e-1 4.491705167219e-1 5.060933913451e-1 1.705376572181e-1 4.993489923245e-1 4.835461978390e-2 3.387114987278e-2 1.914026960843e-3 3.190316468455e-2 4.635913028199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001100611499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766348371163e-1 5.191419020736e-1 4.517939589013e-1 7.580055215316e-1 4.458267720246e-1 4.947906983996e-1 1.811173755353e-1 5.064402613602e-1 4.620416366689e-2 3.564249882464e-2 3.084384748887e-3 3.430704288403e-2 4.811119443244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002156280172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824688534149e-1 5.156151750852e-1 4.467956565964e-1 7.601644244480e-1 4.513516045958e-1 4.978923135067e-1 1.758806437487e-1 5.050891587012e-1 4.642510893579e-2 3.363786360784e-2 2.627522647005e-3 3.627453919217e-2 4.793341569252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994296153329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756029246737e-1 5.198775420380e-1 4.428432167889e-1 7.504647913082e-1 4.382921212913e-1 5.097049556360e-1 1.808268127204e-1 5.087617247001e-1 4.844018888823e-2 3.431468624363e-2 2.358201362789e-3 3.602768321808e-2 4.678130445987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015858941468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956909514480e-1 5.088286334816e-1 4.397335614970e-1 7.568834097515e-1 4.763100057526e-1 5.122424178863e-1 1.868568605277e-1 4.774382339814e-1 4.790831095730e-2 3.420433732942e-2 5.956312946856e-3 2.677766862174e-2 4.702823728685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983093878047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893396786139e-1 5.870114142179e-1 3.842920164053e-1 5.789304292878e-1 3.981734618305e-1 5.493860834463e-1 2.967109526322e-1 5.172633708414e-1 5.034015783713e-2 6.147305904661e-2 6.318390204374e-2 5.364496742527e-2 5.334438441937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016696754025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893838379163e-1 5.117375665456e-1 4.730397101774e-1 7.572037022573e-1 4.448510146048e-1 4.725612430914e-1 1.866622353367e-1 5.164283468922e-1 4.592608407252e-2 2.533293185623e-2 6.098748211211e-3 3.886243785291e-2 4.860889521064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015791030027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894777349166e-1 5.131030794131e-1 4.753896874411e-1 7.618517706939e-1 4.345559841408e-1 4.721995906246e-1 1.772152733117e-1 5.264006358320e-1 4.651760798055e-2 2.590054163250e-2 4.644512998699e-3 3.927362797824e-2 4.926098306350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980010799674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895783826309e-1 5.870461901152e-1 3.869255578054e-1 5.820422358735e-1 3.861382595921e-1 5.485363348935e-1 2.946620239484e-1 5.233816872623e-1 5.126844332254e-2 5.952006354186e-2 6.244211962642e-2 5.505839481596e-2 5.341110624543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014962996951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949142407287e-1 5.080040583972e-1 4.393277174761e-1 7.580359121106e-1 4.706327706050e-1 5.125824505222e-1 1.879351280778e-1 4.824199738331e-1 4.736818906758e-2 3.371788624052e-2 5.778876949831e-3 2.709316255795e-2 4.715263038417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011541211561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905715012726e-1 5.096873996481e-1 4.565186084268e-1 7.603820561166e-1 4.456893446777e-1 5.049495670245e-1 1.851500978460e-1 4.960206256646e-1 4.901228905916e-2 3.187252870790e-2 5.991494044195e-3 2.939146513699e-2 4.630423393640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995974845981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753339217763e-1 5.204323882010e-1 4.366584183413e-1 7.530939379971e-1 4.521592006499e-1 5.079742399850e-1 1.769039143547e-1 5.080112707708e-1 4.623767895109e-2 3.388559714119e-2 2.275868617720e-3 3.400863336465e-2 4.899977583059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995207721873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766584824462e-1 5.190020763915e-1 4.363765894419e-1 7.575631432000e-1 4.550188547024e-1 5.077827784820e-1 1.757188437505e-1 5.031241371822e-1 4.599612792405e-2 3.392619328478e-2 2.617766136202e-3 3.289085171473e-2 4.853187721684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016954544859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969193602769e-1 5.090573799967e-1 4.628865863956e-1 7.548243719279e-1 4.493251126990e-1 5.101416968868e-1 1.814986136757e-1 4.886595507681e-1 5.021365315596e-2 3.463362016825e-2 4.746677641872e-3 2.825829272605e-2 4.578962854004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036421675898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085679752550e-1 5.057001203488e-1 4.670298978876e-1 7.621811023924e-1 4.936075902571e-1 5.008388071540e-1 1.802756129328e-1 4.566706652921e-1 4.919342491383e-2 3.008605077246e-2 1.125672121246e-2 2.493054655916e-2 4.608316092002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976123073911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884741634259e-1 5.900396748080e-1 3.899774573917e-1 5.675652007803e-1 3.967915251591e-1 5.203693835672e-1 2.864378620881e-1 5.576972758028e-1 5.283857753433e-2 5.063995703024e-2 6.399493714303e-2 6.233891183993e-2 4.895814733995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995152552439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956992198803e-1 5.855411108408e-1 3.929108005930e-1 5.859553511978e-1 4.000104484229e-1 5.101785126114e-1 2.937178514204e-1 5.465703484343e-1 5.706432995382e-2 5.892311341838e-2 5.850419000780e-2 6.163657750674e-2 4.844069815092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024956805874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000476600203e-1 5.074486912030e-1 4.639226557589e-1 7.538719607320e-1 4.594887093564e-1 5.037625507882e-1 1.832771439221e-1 4.878501421886e-1 4.967660763031e-2 3.391126020681e-2 4.856642202905e-3 2.977830428823e-2 4.706447757665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990009285547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984100512170e-1 5.814876488706e-1 3.973256441198e-1 5.984867184263e-1 3.803652604736e-1 5.376420353922e-1 2.934145646274e-1 5.234246936420e-1 5.204789942598e-2 5.728839603853e-2 5.649766548828e-2 5.878969482750e-2 5.482901299825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976340662633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861186816982e-1 5.901495563728e-1 3.870624078457e-1 5.500022676274e-1 4.121469523969e-1 5.453824774841e-1 3.055984253260e-1 5.152661750800e-1 4.710935451447e-2 6.287878980067e-2 6.910199359984e-2 5.236536816681e-2 5.315821272017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021476136530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007196350427e-1 5.047998792526e-1 4.706530100659e-1 7.607917761725e-1 4.522352671218e-1 4.737081009813e-1 1.849774111314e-1 5.105740290816e-1 4.602862266672e-2 2.611980113422e-2 6.248781797516e-3 3.567469764365e-2 4.894512443846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993499794270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775445706288e-1 5.181317628163e-1 4.558514464495e-1 7.522682273092e-1 4.418936049269e-1 4.945982767280e-1 1.819844489634e-1 5.061984973429e-1 4.762194361950e-2 3.079198444954e-2 3.752640261879e-3 3.631770127275e-2 4.654468950180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978664987164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871686672380e-1 5.905263716841e-1 3.820043988430e-1 5.658509258891e-1 4.147137484275e-1 5.490805292727e-1 2.908261618363e-1 5.188502331748e-1 4.725163526169e-2 6.165105796482e-2 6.592604901751e-2 5.073532463323e-2 5.407988392126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995495103209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.009018411803e-1 5.809145207629e-1 4.004415747209e-1 5.929336164094e-1 3.920405950697e-1 5.340289154512e-1 2.947942207065e-1 5.181288929975e-1 5.132706913812e-2 5.769393674014e-2 5.946497288394e-2 5.862627721327e-2 5.419866993554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018966199436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002677639814e-1 5.045925989697e-1 4.949108609251e-1 7.499112581274e-1 4.495891556153e-1 4.496830976279e-1 1.944214740553e-1 5.147849033572e-1 4.507250691635e-2 2.421248375736e-2 8.310802914406e-3 3.571387727048e-2 4.749541591805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995717769209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844055597346e-1 5.161893122693e-1 4.499108434468e-1 7.534586562066e-1 4.489747654462e-1 4.966501622390e-1 1.784867563938e-1 5.044355068475e-1 4.694261635105e-2 3.195500158207e-2 3.513901077464e-3 3.364889439110e-2 4.714579322321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974633688241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835381464369e-1 5.923478779203e-1 3.939905243110e-1 5.644448084707e-1 3.935425606099e-1 5.442392262276e-1 2.960375415236e-1 5.273380610525e-1 4.826208797449e-2 5.894433148768e-2 6.608483023203e-2 5.312856638849e-2 5.273512560568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029337920298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021794244437e-1 5.087484260508e-1 4.417686994718e-1 7.657700286988e-1 5.090018886162e-1 5.137774680753e-1 1.777590995673e-1 4.503796780570e-1 4.847776209265e-2 3.136999838040e-2 1.048832462335e-2 2.356719524166e-2 4.604992697867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993858819300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787860248747e-1 5.174041993191e-1 4.551747352636e-1 7.435624436163e-1 4.397957011833e-1 5.049131744590e-1 1.887655811901e-1 4.990646221119e-1 4.957567373789e-2 3.547249756985e-2 3.516462661109e-3 3.258831598645e-2 4.523938732628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990135070918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764969713287e-1 5.196538786453e-1 4.472336715582e-1 7.508481398889e-1 4.430158327934e-1 5.042906868258e-1 1.788752286346e-1 5.057956965307e-1 4.772629182724e-2 3.326396200504e-2 3.165783763359e-3 3.322776420218e-2 4.654116291437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034760808212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158315137123e-1 4.983019029774e-1 4.650776951294e-1 7.555322758588e-1 4.810647100950e-1 4.975720373923e-1 1.943664257196e-1 4.668892614282e-1 4.851607240095e-2 2.810751813936e-2 1.140519138586e-2 2.691072628456e-2 4.518547768866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984770994064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.815084245938e-1 5.893024860317e-1 3.937250162221e-1 5.792970899343e-1 3.914384018939e-1 5.385511179334e-1 3.048642154066e-1 5.170391598448e-1 5.065428778046e-2 6.187694911525e-2 6.093028756978e-2 5.967434092972e-2 5.590921680861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021107804308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027615265006e-1 5.044642098592e-1 4.763940706455e-1 7.537236874275e-1 4.548819464745e-1 4.675891302022e-1 1.895149966725e-1 5.094168466103e-1 4.569073100207e-2 2.583474472059e-2 6.754613363417e-3 3.560087866379e-2 4.848042216592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018228594460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973830067376e-1 5.061355593798e-1 4.679777148934e-1 7.541033442330e-1 4.491426756296e-1 4.913587255480e-1 1.943911267907e-1 4.953412783015e-1 4.805925954452e-2 3.050274151571e-2 6.824965239248e-3 3.113568457839e-2 4.587251206818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011671057031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909967744510e-1 5.098171931667e-1 4.580810924205e-1 7.542004866243e-1 4.473357430271e-1 4.972320569859e-1 1.938918493822e-1 4.965664811804e-1 4.803837165925e-2 3.108057477427e-2 6.912487261552e-3 3.115937531437e-2 4.635857078372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991430574335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936185506793e-1 5.825469344928e-1 3.903040273518e-1 5.910973055909e-1 3.965710284998e-1 4.860231701924e-1 2.968329233441e-1 5.663366488176e-1 5.467636905602e-2 5.259868987293e-2 6.358990998449e-2 6.531132033803e-2 5.192369611505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993578225750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033541386022e-1 5.788302754684e-1 3.998606612708e-1 5.908046974461e-1 4.030305044074e-1 4.786991217323e-1 2.976228021690e-1 5.566852369866e-1 5.445516512524e-2 5.130431314667e-2 6.415251222919e-2 6.440807817637e-2 5.037071898922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008983373247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906740709874e-1 5.109745921498e-1 4.567953420108e-1 7.534031535225e-1 4.451113535340e-1 5.000611466899e-1 1.922931676741e-1 4.953066609539e-1 4.873314020514e-2 3.251222142000e-2 6.200502760868e-3 3.078532909671e-2 4.613269224129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016628967632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895899108170e-1 5.116070215365e-1 4.650446237405e-1 7.602177904162e-1 4.425992053360e-1 4.809191963995e-1 1.829050805149e-1 5.212389204189e-1 4.644094272750e-2 2.633421534458e-2 4.710525746830e-3 3.599568689004e-2 4.902584774364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998569052837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755484923229e-1 5.204180477517e-1 4.331251130338e-1 7.559116078504e-1 4.468672637076e-1 5.112533371866e-1 1.792255067009e-1 5.084305282489e-1 4.717075980181e-2 3.413783909862e-2 2.364972130119e-3 3.549515975215e-2 4.862042525129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994558041586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751624791326e-1 5.207797867144e-1 4.442906644428e-1 7.502607076611e-1 4.427261032468e-1 5.020883974644e-1 1.816222369720e-1 5.101711719240e-1 4.670119065791e-2 3.382431504350e-2 3.275188094905e-3 3.508684950358e-2 4.856895072767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016185334288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938554941497e-1 5.091317425507e-1 4.649540034765e-1 7.626392959801e-1 4.440965501464e-1 4.805839373671e-1 1.804871266368e-1 5.183409767482e-1 4.622897804713e-2 2.665176290777e-2 4.669590420103e-3 3.563513544141e-2 4.891074041624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994995378971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.734816716457e-1 5.215468268224e-1 4.452660465037e-1 7.521589390222e-1 4.410953270870e-1 5.099694407038e-1 1.782999596819e-1 5.078391701709e-1 4.841065772893e-2 3.425722551431e-2 2.233982846746e-3 3.348771420873e-2 4.694841703497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992802749089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749221418393e-1 5.203810217275e-1 4.458392891340e-1 7.516798308142e-1 4.355890823712e-1 5.039115206190e-1 1.788650849584e-1 5.163866133639e-1 4.763417747993e-2 3.316491742824e-2 2.386114511380e-3 3.440549377607e-2 4.763746106561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996710651634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781658221192e-1 5.179498430148e-1 4.465160057079e-1 7.619754522572e-1 4.421520007798e-1 5.033712459781e-1 1.738033760910e-1 5.083470513669e-1 4.705338702341e-2 3.305519773584e-2 1.852697160289e-3 3.496955654133e-2 4.749901585851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998191128777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801645319303e-1 5.175402871837e-1 4.449497418701e-1 7.625307223323e-1 4.438186331859e-1 5.062275211464e-1 1.716314139660e-1 5.079376960883e-1 4.694303371154e-2 3.281334702074e-2 1.676005853304e-3 3.424790822034e-2 4.771028626777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020642124509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959057565715e-1 5.080500962028e-1 4.664635927995e-1 7.621883770215e-1 4.501912474636e-1 5.032321688319e-1 1.800674615887e-1 4.898018235132e-1 5.009687098862e-2 3.493883661156e-2 4.997805443485e-3 2.877324048911e-2 4.593484698371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993107866878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736433228757e-1 5.202260853014e-1 4.360656375392e-1 7.523719422750e-1 4.510482604771e-1 5.120377994265e-1 1.819217756023e-1 5.004712168098e-1 4.730949657736e-2 3.558033242304e-2 2.899993770103e-3 3.203531177515e-2 4.749669202482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017319741699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974481578880e-1 5.067717205312e-1 4.542058232891e-1 7.482096958829e-1 4.798278259462e-1 5.067999356354e-1 1.928832409604e-1 4.697999335631e-1 4.748402958613e-2 3.226946883995e-2 7.441946163414e-3 2.816721106421e-2 4.601075234880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998507292300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031167527338e-1 5.790871882078e-1 3.965996254702e-1 6.028248449162e-1 3.934212204934e-1 5.076952420722e-1 2.925553420895e-1 5.415200303868e-1 5.853776746394e-2 6.173974220697e-2 5.611074055411e-2 5.600572852063e-2 4.929306718429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019274373809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909853259621e-1 5.130984162598e-1 4.697219315357e-1 7.518634766489e-1 4.679874012164e-1 4.956923635397e-1 1.879206404387e-1 4.795065799541e-1 4.819938389854e-2 3.346925127649e-2 7.274796836283e-3 2.696670812278e-2 4.658809811963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980162565489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894100161690e-1 5.891508964887e-1 4.149853256269e-1 5.562201633025e-1 3.886351235544e-1 5.063398119715e-1 2.980650047244e-1 5.567416154383e-1 5.201365724994e-2 4.832937530261e-2 6.887500965538e-2 6.486709190754e-2 4.652947409822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993770867911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998845050634e-1 5.807693810494e-1 3.930773513041e-1 6.029753207066e-1 3.920374279854e-1 5.131978337045e-1 2.899874392245e-1 5.423141027087e-1 5.877552245666e-2 6.225425483663e-2 5.455899384300e-2 5.471083786370e-2 4.922789716391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016916546524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975534489609e-1 5.060223192471e-1 4.550753338658e-1 7.507983934076e-1 4.826125659816e-1 5.062331858417e-1 1.921956055433e-1 4.654409656860e-1 4.747725375169e-2 3.302860775979e-2 7.679339288763e-3 2.734148995274e-2 4.545803723718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994239578312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820749793810e-1 5.170317611152e-1 4.503829247937e-1 7.597115766900e-1 4.428479607600e-1 5.007749509613e-1 1.728192315243e-1 5.076183071664e-1 4.726399715577e-2 3.166625308930e-2 2.299015473663e-3 3.246479836367e-2 4.728382183747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991420441452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766612386136e-1 5.192961567618e-1 4.377509960240e-1 7.502647265347e-1 4.482075335017e-1 5.076518997001e-1 1.822173684145e-1 5.053017531823e-1 4.607463187633e-2 3.293188687268e-2 2.963760883435e-3 3.333783089189e-2 4.876065819525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995408363744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795114967586e-1 5.188790086903e-1 4.407979051267e-1 7.500976097909e-1 4.546340693951e-1 5.053286306423e-1 1.799084534789e-1 5.020806690579e-1 4.581603521800e-2 3.329885735123e-2 3.496479418990e-3 3.301182831074e-2 4.854732050433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994326662406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777987746474e-1 5.186067038827e-1 4.488925139936e-1 7.553037711931e-1 4.386790034199e-1 5.071835730029e-1 1.768860716459e-1 5.063479172654e-1 4.821050788893e-2 3.345673413489e-2 2.645152066027e-3 3.352567267302e-2 4.679026659220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994335199090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823340005038e-1 5.167438914491e-1 4.480762806949e-1 7.608492720076e-1 4.464309361637e-1 4.995168065537e-1 1.721061671167e-1 5.067139838785e-1 4.657894498245e-2 3.245659178766e-2 2.136992585588e-3 3.257981913648e-2 4.781151223022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995858995857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813958214854e-1 5.172279739636e-1 4.448008166154e-1 7.599586311227e-1 4.483468791802e-1 5.069417300107e-1 1.727923597892e-1 5.034744041199e-1 4.737349930260e-2 3.220507019256e-2 1.828928275906e-3 3.226824786485e-2 4.724463393350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994859328353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796064749482e-1 5.174758761512e-1 4.495430426682e-1 7.543310092405e-1 4.461556188540e-1 5.020851698034e-1 1.795580897397e-1 5.026185059367e-1 4.764728360962e-2 3.237768618833e-2 3.058779331066e-3 3.373243033612e-2 4.666936154567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019192091710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999452161199e-1 5.060891907481e-1 4.792000492065e-1 7.524907075589e-1 4.491168014830e-1 4.664306468942e-1 1.883056883931e-1 5.152343105556e-1 4.549826184923e-2 2.509415109341e-2 6.461671713191e-3 3.661884925081e-2 4.870654684435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996495026164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762382212521e-1 5.197222125988e-1 4.429493829606e-1 7.537629870351e-1 4.470394012143e-1 5.079409164949e-1 1.794268971353e-1 5.043062185792e-1 4.829817873674e-2 3.374391036698e-2 2.614645286717e-3 3.376005378176e-2 4.669200072110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994942027527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797388034463e-1 5.176972104409e-1 4.501339491294e-1 7.558651393905e-1 4.415986540525e-1 5.021947085407e-1 1.781385554190e-1 5.054254599679e-1 4.792109198016e-2 3.341265498673e-2 2.907320278535e-3 3.325313003660e-2 4.665534985786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019757921367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994028244003e-1 5.068260075921e-1 4.534500725403e-1 7.543914330417e-1 4.789163246456e-1 4.998996502586e-1 1.872757398576e-1 4.776713489429e-1 4.709144355560e-2 3.281604853272e-2 6.381793199422e-3 2.869114389414e-2 4.694409090561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995444025761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948354255150e-1 5.843907751202e-1 3.915976022035e-1 5.920474230619e-1 4.058523186902e-1 5.358476258682e-1 2.933739086347e-1 5.127234123585e-1 4.974097480589e-2 6.329835179580e-2 5.719045169261e-2 5.784771544405e-2 5.669804057012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997125798787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748450949192e-1 5.203868120349e-1 4.498877763642e-1 7.578640869812e-1 4.420426675383e-1 4.989243279536e-1 1.800498979727e-1 5.065869877422e-1 4.768407112157e-2 3.417077880524e-2 2.272600968941e-3 3.515791219418e-2 4.725278419088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009123117527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.862259776030e-1 5.150350725780e-1 4.757747138800e-1 7.539108530787e-1 4.427522075124e-1 4.670187076269e-1 1.854294903957e-1 5.211317226029e-1 4.572915220183e-2 2.496362778342e-2 6.486441335761e-3 3.570780384459e-2 4.895734708416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971560246576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946067978691e-1 5.880788806472e-1 3.992605442041e-1 5.699491009861e-1 3.873232150337e-1 5.453863467008e-1 2.837215447648e-1 5.268674013642e-1 5.000483322117e-2 5.528257190019e-2 6.499809123742e-2 5.586460683717e-2 5.021631180951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037317700471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.155613675266e-1 4.975184724901e-1 4.731252417070e-1 7.730134561038e-1 4.715692395848e-1 4.706118594111e-1 1.808096869261e-1 4.948250197606e-1 4.639731892292e-2 2.673370800317e-2 9.207756577293e-3 2.952202551512e-2 4.842254794244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021701646468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935438353696e-1 5.101294863603e-1 4.477516309459e-1 7.682017629007e-1 4.698670584821e-1 5.014757300066e-1 1.761832008099e-1 4.887351852959e-1 4.723999649937e-2 3.668699688127e-2 4.962420312006e-3 2.882993328677e-2 4.809440931741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006139353529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819676747455e-1 5.145502774993e-1 4.443568079425e-1 7.716846800323e-1 4.527542673916e-1 5.011818090156e-1 1.735567974678e-1 4.999938856447e-1 4.651156087077e-2 3.433686978367e-2 1.783754362624e-3 3.575440781764e-2 4.770656095506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999830638657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779251816152e-1 5.175545542839e-1 4.472748644451e-1 7.515598907994e-1 4.514581907794e-1 4.991803956915e-1 1.834259736838e-1 5.030655292580e-1 4.686540319538e-2 3.500454030856e-2 2.895285375961e-3 3.604855829633e-2 4.757227092432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993809597174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765961225368e-1 5.199543017571e-1 4.457795974777e-1 7.507270082265e-1 4.426088722973e-1 5.099822471993e-1 1.799278386707e-1 5.021555841400e-1 4.913179982059e-2 3.377233257736e-2 2.486196246901e-3 3.448704022836e-2 4.620065599545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981827527814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889245464652e-1 5.869157199916e-1 3.864038765993e-1 5.892844787656e-1 3.900418827343e-1 5.475722636981e-1 2.885527423067e-1 5.233227230829e-1 5.041623715647e-2 6.071560727672e-2 5.898424926241e-2 5.625679725301e-2 5.443640322151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982887563923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909410150756e-1 5.875354805310e-1 3.873913364344e-1 5.795155552400e-1 3.929533640441e-1 5.491625561625e-1 2.910101059387e-1 5.220155599130e-1 5.042522218342e-2 5.980019726829e-2 6.441953598672e-2 5.560321349000e-2 5.211442165488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013862792435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912142000487e-1 5.121221106546e-1 4.703030275538e-1 7.613752010504e-1 4.428068410092e-1 4.726980715655e-1 1.804935404345e-1 5.215588239479e-1 4.636778044375e-2 2.548224769752e-2 5.150865012228e-3 3.529608154403e-2 4.899400147343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996866842166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775400312584e-1 5.185631349452e-1 4.466626798976e-1 7.536174997668e-1 4.448956714523e-1 5.062506744218e-1 1.790283053743e-1 5.057921272586e-1 4.798801546351e-2 3.339081982732e-2 2.428535584209e-3 3.394781378358e-2 4.676153313232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997348769461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787419859258e-1 5.183381469345e-1 4.410941710477e-1 7.584890230440e-1 4.441836247899e-1 5.083969181415e-1 1.758558772770e-1 5.085699329995e-1 4.719447876431e-2 3.309999631348e-2 1.850557401726e-3 3.352406758185e-2 4.800998923963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012966643653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910342155575e-1 5.108002659488e-1 4.406453261467e-1 7.566131759274e-1 4.700656066709e-1 5.141260045196e-1 1.835758310634e-1 4.845877919287e-1 4.794693291510e-2 3.349221390126e-2 5.138585861547e-3 2.787065923896e-2 4.707003397322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994773686854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776917224989e-1 5.192298462648e-1 4.478394601139e-1 7.536976028208e-1 4.409812761870e-1 5.092622412487e-1 1.768370751376e-1 5.045615388285e-1 4.859430736969e-2 3.382074955036e-2 2.514988669346e-3 3.331491686086e-2 4.642796130379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993685069164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801487626656e-1 5.183095763225e-1 4.395940780388e-1 7.514175175790e-1 4.502165193805e-1 5.054681779591e-1 1.787627332886e-1 5.057733446710e-1 4.578765174754e-2 3.321931206574e-2 3.080095712500e-3 3.299400657831e-2 4.891329315515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978809947846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915959237578e-1 5.859670469548e-1 4.219452450805e-1 5.601662698255e-1 3.903589399763e-1 4.975669799870e-1 2.959390966308e-1 5.573155267186e-1 5.166412891064e-2 4.711355649812e-2 6.870748423788e-2 6.338468075699e-2 4.708506851142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017206509075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932816884474e-1 5.106839481203e-1 4.616148423273e-1 7.518192060042e-1 4.649319330752e-1 5.015894040087e-1 1.874763083833e-1 4.839543014280e-1 4.758909535687e-2 3.221618794564e-2 7.020138532836e-3 2.835634101358e-2 4.667311443182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998097613556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751450087740e-1 5.199765300422e-1 4.436930578473e-1 7.588335164643e-1 4.437155868691e-1 5.076846370382e-1 1.759119691726e-1 5.086684711430e-1 4.770939346003e-2 3.478224388462e-2 1.717041705556e-3 3.266824065427e-2 4.759191650082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001507166589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801193687588e-1 5.161775090966e-1 4.478800502518e-1 7.642952544697e-1 4.428105421320e-1 5.053607064427e-1 1.761283558218e-1 5.039491319655e-1 4.817546809092e-2 3.540369497987e-2 2.087782790298e-3 3.282602847385e-2 4.629327331549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996481361210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770294093530e-1 5.186594788217e-1 4.388015196369e-1 7.548053753327e-1 4.508880639814e-1 5.115175088319e-1 1.791883953848e-1 4.996307845883e-1 4.762883338234e-2 3.595954527538e-2 2.706197930630e-3 3.259504824994e-2 4.707120044136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018292015181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954984228381e-1 5.071203822798e-1 4.642357897414e-1 7.665983264909e-1 4.487978256940e-1 5.030637453498e-1 1.801592372315e-1 4.893225450996e-1 4.947453462946e-2 3.350650701049e-2 5.645779755380e-3 2.929178168374e-2 4.557713737642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002736553105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823112403514e-1 5.162760461493e-1 4.507725882798e-1 7.613355751894e-1 4.408974904871e-1 5.083103658411e-1 1.736889261345e-1 5.029221440090e-1 4.942542677351e-2 3.661797924290e-2 1.932345815276e-3 3.285106604865e-2 4.539535878360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998314856467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762009082502e-1 5.194263414308e-1 4.455825844476e-1 7.603179566782e-1 4.485581970689e-1 5.033373534054e-1 1.736043400808e-1 5.061236751403e-1 4.714256805026e-2 3.591373009893e-2 1.807468027848e-3 3.261836358841e-2 4.768137019912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013864239846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927416368882e-1 5.101863335380e-1 4.435356975775e-1 7.517903776889e-1 4.742264071054e-1 5.110605453883e-1 1.864462713464e-1 4.816018150071e-1 4.767165720990e-2 3.374066979904e-2 6.108578071652e-3 2.761586234898e-2 4.713838787685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998550151427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802082686798e-1 5.173468211411e-1 4.406024055143e-1 7.604590412749e-1 4.456129743873e-1 5.074743394998e-1 1.748471885657e-1 5.078520177309e-1 4.681794743264e-2 3.358076544694e-2 1.844427899815e-3 3.366580588819e-2 4.823814796521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997289257606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802210194454e-1 5.171883762872e-1 4.425786676980e-1 7.615562148685e-1 4.464415491632e-1 5.058832625655e-1 1.729236101280e-1 5.073467159030e-1 4.702618361297e-2 3.342282459176e-2 1.727077455059e-3 3.324311881834e-2 4.773063706955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998718523300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798155052405e-1 5.174210461708e-1 4.440230917908e-1 7.587730838931e-1 4.418437732871e-1 5.069074494202e-1 1.767321523324e-1 5.092407621522e-1 4.784180501753e-2 3.264495150601e-2 2.059979304492e-3 3.424590855735e-2 4.716901462713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988739456861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906219619684e-1 5.861928076144e-1 4.004983299232e-1 5.890742171738e-1 3.868180952212e-1 5.377341218798e-1 2.926530133974e-1 5.221904531662e-1 5.084624234742e-2 5.933743048650e-2 5.969591394718e-2 5.929112979693e-2 5.378573993870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975583957188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894065895047e-1 5.870058034398e-1 3.829625513616e-1 5.771931923321e-1 4.009201155827e-1 5.508145687698e-1 2.893800446186e-1 5.204485457495e-1 4.858889831231e-2 6.077552490677e-2 6.357882645187e-2 5.180255382890e-2 5.270674232918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016386258233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931924494206e-1 5.089710765036e-1 4.642497332651e-1 7.640527981103e-1 4.470573350741e-1 4.793256569995e-1 1.803060680876e-1 5.179434384068e-1 4.649445214256e-2 2.658214392874e-2 4.660166794070e-3 3.442621100571e-2 4.912472849490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995231867413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751924705530e-1 5.199694448135e-1 4.490435641237e-1 7.531633518174e-1 4.406562378171e-1 5.021229078422e-1 1.784191600838e-1 5.098016467944e-1 4.772922707261e-2 3.514585020743e-2 2.218896992498e-3 3.464172516732e-2 4.712738412767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022941464271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009230026454e-1 5.056837473273e-1 4.600848559093e-1 7.659610283375e-1 4.567609761632e-1 4.818236050693e-1 1.756770025108e-1 5.120484556921e-1 4.636936667281e-2 2.716915871366e-2 3.386016882652e-3 3.688752525363e-2 5.016672309302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015445042239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979259559431e-1 5.079699964570e-1 4.413763904690e-1 7.622059925011e-1 4.689276226363e-1 5.117564288272e-1 1.775524514912e-1 4.853479238736e-1 4.854768570686e-2 3.352809576368e-2 3.998316030317e-3 2.917231700210e-2 4.713586553718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998260794254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783725697227e-1 5.178604177457e-1 4.493954512339e-1 7.614046410113e-1 4.400426728128e-1 5.054154789117e-1 1.770026613493e-1 5.047491143623e-1 4.845303161272e-2 3.404269420248e-2 2.370809239581e-3 3.293607294799e-2 4.621517910174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998545234931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787195414399e-1 5.179796078520e-1 4.404422569690e-1 7.621503372657e-1 4.495178808931e-1 5.058322109974e-1 1.728365091443e-1 5.071489568573e-1 4.686811758140e-2 3.466600560257e-2 1.776372748462e-3 3.259641347438e-2 4.801102410606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983614118568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846433724870e-1 5.882575807748e-1 4.006516421896e-1 5.838149366942e-1 3.858453552261e-1 5.366439762381e-1 2.978055243764e-1 5.216770828537e-1 5.107914078054e-2 5.996783110506e-2 6.051181365605e-2 5.899151956355e-2 5.372434262311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013042189343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955992471938e-1 5.087640655808e-1 4.489659491898e-1 7.543512565426e-1 4.669753840642e-1 5.042406104828e-1 1.832851224961e-1 4.883196506259e-1 4.741454670337e-2 3.270646258310e-2 5.157424235848e-3 2.968637959521e-2 4.757609004949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992352414625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769538584349e-1 5.197354261284e-1 4.424238548679e-1 7.532863584624e-1 4.443587187592e-1 5.077063280591e-1 1.788591255067e-1 5.057719070362e-1 4.794907258174e-2 3.309935538659e-2 2.621957034774e-3 3.267419396805e-2 4.691225839890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992658283044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767106876844e-1 5.188934970563e-1 4.503040539727e-1 7.532596759861e-1 4.373634901599e-1 5.014798521031e-1 1.803098868876e-1 5.112630145342e-1 4.777063604611e-2 3.227778959599e-2 2.764998276985e-3 3.344429128153e-2 4.681640945890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015629101502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959854945018e-1 5.083398856167e-1 4.442613766751e-1 7.514413129131e-1 4.747815077252e-1 5.096316179646e-1 1.881201194320e-1 4.813543354908e-1 4.742947130734e-2 3.347825692004e-2 6.549561415351e-3 2.721747471195e-2 4.703868682818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976960297175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868470486160e-1 5.877404080758e-1 3.840240154193e-1 5.720402724815e-1 4.037933125142e-1 5.487442027504e-1 2.963024031035e-1 5.176887541868e-1 4.883256202294e-2 6.099235172171e-2 6.514278904964e-2 5.275855588333e-2 5.205362134983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015778626108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933237134566e-1 5.098241014351e-1 4.676206833328e-1 7.592680291728e-1 4.454117763580e-1 4.784889888542e-1 1.803775455242e-1 5.193629934476e-1 4.651030882106e-2 2.625447814251e-2 4.992189082788e-3 3.553161150454e-2 4.881220697602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997098620709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788545060403e-1 5.185144401936e-1 4.441876094949e-1 7.564339719082e-1 4.414789020877e-1 5.068539206183e-1 1.783552019437e-1 5.061675677183e-1 4.823011912187e-2 3.355342010304e-2 2.442135439427e-3 3.494465730169e-2 4.708216873846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994061280949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771092839083e-1 5.192282862260e-1 4.430251030389e-1 7.577289878716e-1 4.437499350451e-1 5.098539593304e-1 1.739819344924e-1 5.074887805757e-1 4.768612411799e-2 3.246945937108e-2 1.840661885494e-3 3.265436285933e-2 4.724440222715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998636711784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796876434081e-1 5.173308162599e-1 4.450984179693e-1 7.578888371697e-1 4.439007859453e-1 5.045334174357e-1 1.782770303184e-1 5.079980250510e-1 4.697990501475e-2 3.303923109864e-2 2.467547647726e-3 3.359117734229e-2 4.784387712306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999819319242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799596915167e-1 5.169536958597e-1 4.530380596716e-1 7.565829280838e-1 4.420897139220e-1 4.982483958088e-1 1.786692181912e-1 5.084829599334e-1 4.744571942744e-2 3.311959026765e-2 2.982940556664e-3 3.506093100260e-2 4.718547500046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018355792000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960396851525e-1 5.078525110669e-1 4.767294011799e-1 7.544317067123e-1 4.471097756365e-1 4.692358242573e-1 1.859178057929e-1 5.190298858255e-1 4.571205292256e-2 2.562599113228e-2 6.168350980698e-3 3.594006255448e-2 4.856273878571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994472767174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791677460344e-1 5.186904004568e-1 4.395694385125e-1 7.506682740775e-1 4.478079147915e-1 5.057859387831e-1 1.791087582796e-1 5.083134470195e-1 4.631282704487e-2 3.305899282523e-2 2.794056843622e-3 3.420551811841e-2 4.898945438721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994980738258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790913823382e-1 5.182487935078e-1 4.456276131982e-1 7.593449705307e-1 4.425743283909e-1 5.080439001873e-1 1.723056879791e-1 5.076825553702e-1 4.795050297542e-2 3.244353700659e-2 1.847526867087e-3 3.289795651850e-2 4.692198338821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998453574342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806592693806e-1 5.165181873142e-1 4.511400712411e-1 7.593894496289e-1 4.453761450057e-1 5.023178838989e-1 1.762007668557e-1 5.032206394736e-1 4.781527014105e-2 3.239269263011e-2 2.552133390064e-3 3.438347979947e-2 4.648758558264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997376203524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809964295838e-1 5.171780372719e-1 4.429045124382e-1 7.610312631411e-1 4.445558934206e-1 5.061814850465e-1 1.738381429128e-1 5.081592663972e-1 4.737556467610e-2 3.239984346174e-2 2.306073266094e-3 3.302396062487e-2 4.742573128344e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992861722421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206066868778e0 4.056432038196e-1 1.168078855897e0 1.137968959461e0 1.872876595514e0 1.460992985060e-1 7.655884666513e-2 -6.843013859477e-2 5.199713892248e-3 1.698493230574e-2 1.262026952814e-2 9.639409577655e-3 3.554907070440e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989141906606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206222712487e0 4.052194170659e-1 1.691960015741e0 1.130652845173e0 1.354308706441e0 -1.281913093130e-2 7.488355466768e-2 9.123500210760e-2 3.914251457658e-3 1.133710969395e-2 1.269192894526e-2 1.485386587119e-2 4.681627887199e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984140318665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202729493913e0 4.077481116051e-1 1.693686126604e0 1.126209016201e0 1.350277464075e0 -1.187410830401e-2 7.518930044018e-2 9.276470631302e-2 3.812690527986e-3 1.142192002435e-2 1.271497065318e-2 1.494768089838e-2 4.512945714005e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995809274943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211773002012e0 4.023796352251e-1 1.172897163294e0 1.139910532866e0 1.872191942237e0 1.405650884608e-1 7.713506383479e-2 -6.886924777202e-2 5.243939962540e-3 1.708852222391e-2 1.230704350411e-2 9.699882982763e-3 3.486706113008e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995745003552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226613560944e0 3.942973128339e-1 1.690668821318e0 1.141499318282e0 1.350235639089e0 -1.424554341231e-2 7.328900407074e-2 8.650406821164e-2 4.026786703849e-3 1.105987249251e-2 1.247262433193e-2 1.457337980163e-2 4.750158885476e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989273931919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209065969306e0 4.034584267970e-1 1.694759995830e0 1.125960496098e0 1.350690877370e0 -1.225959657192e-2 7.616704380045e-2 9.362976975776e-2 4.142118684912e-3 1.124179471863e-2 1.283159609430e-2 1.478527859160e-2 4.800161442136e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994839595377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227218914845e0 3.947855767939e-1 1.172657138796e0 1.137560108557e0 1.870105161430e0 1.389388623150e-1 7.454341821639e-2 -6.777903515072e-2 4.880611264113e-3 1.666486547450e-2 1.249436022579e-2 9.167761282311e-3 3.601851328177e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994108494744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219589308656e0 4.000775314730e-1 1.657275316552e0 1.125143088749e0 1.396444913595e0 -4.632440494502e-3 7.649211591103e-2 7.571270418623e-2 3.767117685310e-3 1.149303053870e-2 1.236141271832e-2 1.550449366258e-2 4.879901511201e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956040820847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167648255597e0 4.272391232363e-1 1.135933587473e0 1.109634560728e0 1.841984318113e0 1.830738589955e-1 8.673395559825e-2 -4.734091924068e-2 5.349786851647e-3 1.732965157123e-2 1.479701739012e-2 9.544304105335e-3 4.113320428588e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986409457442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207753570179e0 4.062168525515e-1 1.663673566053e0 1.119723332719e0 1.380502619680e0 -4.152144217164e-3 8.063982004980e-2 8.345619775077e-2 3.892563431466e-3 1.161051235452e-2 1.249101134579e-2 1.573672930984e-2 4.864826235372e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980173916492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203231770989e0 4.085753975080e-1 1.683805691452e0 1.115382060266e0 1.365222130536e0 -8.199577087847e-3 7.736078161303e-2 8.734990438512e-2 3.725814610976e-3 1.144195611177e-2 1.258089350059e-2 1.523114109799e-2 4.465951509237e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978749507381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194280779484e0 4.123547768334e-1 1.698939934085e0 1.115304276043e0 1.339292726072e0 -9.950586471468e-3 7.854754739943e-2 1.016031035809e-1 4.062499951843e-3 1.135636179307e-2 1.315598183093e-2 1.505038155618e-2 4.751725223021e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972124696924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192253484930e0 4.144774866974e-1 1.684306938240e0 1.110920587884e0 1.344352291303e0 -6.285079441299e-3 8.059156581134e-2 1.028565741737e-1 4.125428295303e-3 1.148012675870e-2 1.311267358804e-2 1.514958181410e-2 4.783036870486e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971654539806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187334691245e0 4.165793305077e-1 1.681541086296e0 1.108623500723e0 1.348443845179e0 -3.440925049650e-3 8.028942587604e-2 1.034170154117e-1 4.047280543287e-3 1.144586929033e-2 1.346915618820e-2 1.508547672051e-2 4.818786874435e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001829295448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235753142313e0 3.898789230445e-1 1.694059948223e0 1.139836954965e0 1.360778608584e0 -1.666370351697e-2 7.203952458371e-2 7.986880943054e-2 3.825167267628e-3 1.103025129808e-2 1.223701825280e-2 1.452053301955e-2 4.664117984771e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984458465527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210139584147e0 4.034042552109e-1 1.166650700248e0 1.127374162884e0 1.857074351206e0 1.530079056796e-1 7.825587427148e-2 -5.975639677764e-2 5.242666938083e-3 1.668047087928e-2 1.321983334146e-2 9.227263006905e-3 3.937794492463e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989145329371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216211967605e0 4.001424570443e-1 1.178737219288e0 1.126334780975e0 1.860309227836e0 1.484070376386e-1 7.520844743444e-2 -6.397623193548e-2 5.149932584399e-3 1.647459191928e-2 1.310138850275e-2 9.226280596489e-3 3.818229881371e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969799697211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184270391419e0 4.180832674705e-1 1.680729618440e0 1.118280873477e0 1.336513816122e0 -2.312047825380e-3 8.016255931540e-2 1.051404067408e-1 4.155848719959e-3 1.152771050784e-2 1.335690349612e-2 1.513094221488e-2 4.759407112891e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.615985033536e-2" y3="-2.377711883261e-2" z3="6.222524635700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188416467299e0" y3="6.829235773440e-1" z3="-1.296941286045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.165972430538e0" y3="2.124900012207e0" z3="-2.703943106706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.878163807552e-2" y3="2.883343764824e0" z3="6.751410603455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516230745474e0" y3="-1.023712180277e-2" z3="1.175438153356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271711433083e0" y3="6.790341465778e-1" z3="-1.772155111979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275273379921e0" y3="2.184078645841e0" z3="-1.165191496174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510564333169e0" y3="2.867664871152e0" z3="2.106327642883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952140393642e0" y3="1.342677896651e-2" z3="1.111685629607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709488379176e0" y3="7.173592382161e-1" z3="8.383360512528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686627511444e0" y3="2.137897139505e0" z3="9.876031589474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903984999361e0" y3="2.887850747507e0" z3="-1.132190397583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373080879664e0" y3="-1.664801125987e-2" z3="1.564270591207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180911796655e0" y3="6.883846829980e-1" z3="-1.791869666270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200847030865e0" y3="2.136578541532e0" z3="-2.566004402415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398001835987e0" y3="2.876861979866e0" z3="9.089581406266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877361689372e0" y3="-1.906365438759e-2" z3="1.179275380198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638622846677e0" y3="6.807598657285e-1" z3="-1.936746997099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649564737169e0" y3="2.179813256889e0" z3="-6.718638047406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870045261811e0" y3="2.861018627986e0" z3="3.195422410615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229660905715e1" y3="-1.233533574828e-2" z3="2.145093740784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106438776885e1" y3="7.007177292281e-1" z3="2.075117149846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106776096417e1" y3="2.143689497025e0" z3="2.893584321604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227443749670e1" y3="2.868465462721e0" z3="2.956350164009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471707154183e1" y3="8.667659125983e-3" z3="7.174227070890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351377921222e1" y3="6.906089791916e-1" z3="1.176978747442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348309879700e1" y3="2.139316139414e0" z3="-7.836230724696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475654291905e1" y3="2.896440063524e0" z3="-8.770630078194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724412323850e1" y3="-1.725704947515e-2" z3="-2.533236860703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594643555198e1" y3="7.374005342004e-1" z3="-2.977976493892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599759093907e1" y3="2.161476505968e0" z3="-1.562174382176e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719180264365e1" y3="2.827106985620e0" z3="1.072257261657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969706601398e1" y3="1.606458592786e-2" z3="7.739803408908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846971460678e1" y3="7.297980690980e-1" z3="-1.107917085342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842432105319e1" y3="2.105388860069e0" z3="2.588594208989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964508193684e1" y3="2.860757332867e0" z3="-1.776654556202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226866606086e-2" y3="4.247075062498e0" z3="2.667859903850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233401387831e0" y3="4.959156661244e0" z3="2.764271637214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231277753839e0" y3="6.387689030670e0" z3="3.539736535180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.139475611938e-3" y3="7.092245204803e0" z3="3.721889449169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493247618378e0" y3="4.276671852506e0" z3="3.658206254495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252734876155e0" y3="4.979189379954e0" z3="3.820595034311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237713494052e0" y3="6.375798973038e0" z3="4.057359659395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470727218015e0" y3="7.114580665977e0" z3="3.317278525679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933806893256e0" y3="4.291925072959e0" z3="2.512137704532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714200379416e0" y3="4.987016646938e0" z3="3.844764936496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726215739353e0" y3="6.408987002238e0" z3="3.113670452520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925105520393e0" y3="7.075987838224e0" z3="8.229311059879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383897738047e0" y3="4.245887139157e0" z3="2.666493712454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146996412989e0" y3="4.971150403794e0" z3="2.705146741210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163964579970e0" y3="6.391007959193e0" z3="1.764421974738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385244832727e0" y3="7.059569382175e0" z3="5.963704541826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848420570720e0" y3="4.262666599139e0" z3="4.436363473209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618726807514e0" y3="4.963175680669e0" z3="3.736895567563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608218260190e0" y3="6.367571164012e0" z3="2.392072859335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846992410488e0" y3="7.061284405533e0" z3="1.790578136493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229260588159e1" y3="4.261364803652e0" z3="4.152892364065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107140032270e1" y3="4.977864538057e0" z3="4.887679380143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105322890939e1" y3="6.399696961736e0" z3="3.753315196042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230022339321e1" y3="7.122137426234e0" z3="3.239059386358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474979852722e1" y3="4.306115086407e0" z3="2.619501558113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353695926700e1" y3="4.991504879994e0" z3="3.908134553150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353272811881e1" y3="6.402609551033e0" z3="4.224880088565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476533001138e1" y3="7.100649276175e0" z3="3.468374829111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721664158274e1" y3="4.264276317540e0" z3="1.744182984662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598204581949e1" y3="4.985466142863e0" z3="2.436648597346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596978805664e1" y3="6.387688602887e0" z3="2.509468715767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717555753709e1" y3="7.119536056018e0" z3="-9.745308874113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967178571530e1" y3="4.271844643520e0" z3="1.663696235870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843185926247e1" y3="4.937551318253e0" z3="1.759481325916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847174500092e1" y3="6.366897603239e0" z3="-9.148109239383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968958642454e1" y3="7.102163142976e0" z3="2.037715965813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.857957769293e-2" y3="8.488052574633e0" z3="2.291080205355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227653939821e0" y3="9.213427874183e0" z3="2.319117400880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225578115381e0" y3="1.064810531738e1" z3="2.097440420910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.422445636597e-2" y3="1.137327509754e1" z3="9.901144195683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446671233940e0" y3="8.484593579161e0" z3="1.700947008513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208224757918e0" y3="9.180709931005e0" z3="-7.107961493459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234630769072e0" y3="1.066280062315e1" z3="-1.569016856756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494724472468e0" y3="1.136354897572e1" z3="1.402557194790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901085571155e0" y3="8.480892884662e0" z3="-3.304466553016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638615185940e0" y3="9.231504114711e0" z3="-1.964245294679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691725079242e0" y3="1.066183530655e1" z3="1.092753762120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920276355614e0" y3="1.134507613689e1" z3="2.534586422028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413451479235e0" y3="8.490699010670e0" z3="-2.238784642362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157445143512e0" y3="9.257414097896e0" z3="-3.316777405378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153779189894e0" y3="1.065858782439e1" z3="1.038772712824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363082050542e0" y3="1.132833229281e1" z3="2.625088894322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832117835881e0" y3="8.478626980998e0" z3="-1.794086908691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621341332458e0" y3="9.235864824544e0" z3="6.902096027922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615282508355e0" y3="1.060437115848e1" z3="1.894137297073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858117023789e0" y3="1.132167651427e1" z3="2.346105011614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231961576353e1" y3="8.467554256848e0" z3="3.123344160581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111312333374e1" y3="9.222467809231e0" z3="-2.722680976820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108453509866e1" y3="1.065646773620e1" z3="5.083645831547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228654028939e1" y3="1.135469387470e1" z3="1.303448925982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479363760616e1" y3="8.502963681177e0" z3="1.277708205934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356015428950e1" y3="9.149227783808e0" z3="-2.127808096839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353824347411e1" y3="1.069630884814e1" z3="-2.093065236532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477945794183e1" y3="1.138017843717e1" z3="6.830122340705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721502197647e1" y3="8.550664455393e0" z3="1.432998795960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598791413894e1" y3="9.236691407540e0" z3="1.170376185548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598971827209e1" y3="1.066523589593e1" z3="7.435841037985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722439535470e1" y3="1.133762009268e1" z3="1.367299757894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966281836722e1" y3="8.506922327747e0" z3="2.238298702651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842703663963e1" y3="9.224095684165e0" z3="2.142214162192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843230959515e1" y3="1.064689494581e1" z3="2.514592276388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967534437077e1" y3="1.135504437798e1" z3="2.640139036030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.345962835293e-4" y3="1.275219245396e1" z3="7.560057327215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202066115610e0" y3="1.349131006313e1" z3="1.794611200448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218477594887e0" y3="1.489371989506e1" z3="5.071526970489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.950453641129e-3" y3="1.560923666394e1" z3="-3.455549202476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497337737624e0" y3="1.275607177502e1" z3="2.112054455743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268155079985e0" y3="1.343220637916e1" z3="-1.814124922127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286371962851e0" y3="1.490000470102e1" z3="-3.278771374483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497950593076e0" y3="1.561543079119e1" z3="6.531527272441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919401029783e0" y3="1.275908745784e1" z3="4.037686462747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699654865760e0" y3="1.346847981480e1" z3="3.238867409299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689070093004e0" y3="1.490242088309e1" z3="2.597886819731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920524177761e0" y3="1.560511339476e1" z3="2.884023271616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378101528157e0" y3="1.275242811361e1" z3="3.993324223677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155640793438e0" y3="1.346622473796e1" z3="4.248682971300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159073923451e0" y3="1.488324256912e1" z3="3.312468104701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384124681196e0" y3="1.555249934643e1" z3="1.732192259332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849200354637e0" y3="1.273107614111e1" z3="3.117968854479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606827982595e0" y3="1.345307821064e1" z3="3.320910702624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586050715796e0" y3="1.484867995744e1" z3="1.832884479112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809742110291e0" y3="1.556261990688e1" z3="-1.910103363992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230005777459e1" y3="1.274831241197e1" z3="3.252624027116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106834903757e1" y3="1.341929271693e1" z3="2.950479895415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109640112510e1" y3="1.482216606699e1" z3="-7.153248435795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233484734413e1" y3="1.556624119188e1" z3="5.490933167971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473418619358e1" y3="1.278251420272e1" z3="2.023707177186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353306738682e1" y3="1.347212847730e1" z3="2.967345969687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352669459463e1" y3="1.490148731584e1" z3="2.242683953285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477335845638e1" y3="1.563486931315e1" z3="2.478994283191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725360382508e1" y3="1.277317373870e1" z3="-7.834289401141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596899610904e1" y3="1.352397099752e1" z3="-3.663073893448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599769268712e1" y3="1.494606080237e1" z3="2.620459867231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722388596044e1" y3="1.562151930343e1" z3="2.896891860177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968617756372e1" y3="1.278032604771e1" z3="2.662270907773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848079031638e1" y3="1.349931944295e1" z3="2.078305973432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846417084966e1" y3="1.489584037287e1" z3="2.465785404620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969452550163e1" y3="1.560455671583e1" z3="1.889721326940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.877374441669e-3" y3="1.708487912968e1" z3="-1.917087815844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224701140279e0" y3="1.775564400255e1" z3="1.898800469043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212026156878e0" y3="1.916282169607e1" z3="2.552150690323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.401849256668e-2" y3="1.985833908445e1" z3="1.875816516349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478808936103e0" y3="1.702054459484e1" z3="1.496278311176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272938918553e0" y3="1.775969838628e1" z3="6.703158692604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266414634674e0" y3="1.914175973475e1" z3="1.808253218784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505315150832e0" y3="1.985446131066e1" z3="2.340482367727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906994686423e0" y3="1.700343440769e1" z3="2.028136134305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707296313523e0" y3="1.772439005306e1" z3="2.512607413400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720030889914e0" y3="1.915135017977e1" z3="2.405187163952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949926963916e0" y3="1.986799576061e1" z3="1.865821332453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404387152457e0" y3="1.697613074266e1" z3="-1.858083278709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127328571223e0" y3="1.773155442436e1" z3="-1.245748420411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163613986229e0" y3="1.916818403704e1" z3="9.791016596690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385400711147e0" y3="1.984450013753e1" z3="8.543926957135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848695813795e0" y3="1.702507313912e1" z3="-2.268771950886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641896389308e0" y3="1.773158597025e1" z3="9.708747394912e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631130467655e0" y3="1.912950842832e1" z3="7.263546490294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856770726710e0" y3="1.983282595651e1" z3="1.391955696982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229608517049e1" y3="1.698484789991e1" z3="-2.690164310091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105600960893e1" y3="1.771857373541e1" z3="-2.658260590521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107559246281e1" y3="1.912042201116e1" z3="9.958511976729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230760273670e1" y3="1.984595867896e1" z3="1.255025600641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479431666881e1" y3="1.702897316926e1" z3="1.517303726906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357833733875e1" y3="1.774402390585e1" z3="-2.110842553869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354009728649e1" y3="1.917729756576e1" z3="4.005409973529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475327016406e1" y3="1.987046123864e1" z3="4.704402363707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723079498007e1" y3="1.703566606647e1" z3="3.216434548684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600399702920e1" y3="1.773887366951e1" z3="2.340214231586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600487109709e1" y3="1.915619161906e1" z3="9.559156448340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721419280548e1" y3="1.983254401043e1" z3="7.749856277093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969059221734e1" y3="1.703796223763e1" z3="2.404964615537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845731663179e1" y3="1.774510902551e1" z3="3.187406073896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845018899962e1" y3="1.915428551272e1" z3="2.450259366302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967790613849e1" y3="1.987344182097e1" z3="2.204470449557e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.134460816543e-1" y3="1.644739447815e1" z3="-1.515619698227e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.706405225785e0" y3="1.730764065623e1" z3="-1.413723255690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299792808054e1" y3="1.735466789013e1" z3="-1.497679571917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398518051420e0" y3="1.405070866736e1" z3="-1.497550513555e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045181003541e1" y3="1.505713835834e1" z3="-1.391701759686e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659389034017e1" y3="1.321356345428e1" z3="-1.312322005816e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.228539468800e0" y3="9.883032848600e0" z3="-1.382619888328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.889565967138e0" y3="8.932873361935e0" z3="-1.535713548064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354425912771e1" y3="9.933240451431e0" z3="-1.431220004117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.141345036218e0" y3="8.819623727616e0" z3="-1.513313824379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043084023131e1" y3="8.809861264785e0" z3="-1.486692242844e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781636456890e1" y3="6.717637819951e0" z3="-1.344245603807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.845272928801e0" y3="2.574289254742e0" z3="-1.470515431636e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494171446992e0" y3="2.600274063779e0" z3="-1.426949612069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404563999012e1" y3="2.592375588044e0" z3="-1.351678616129e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298566392074e0" y3="1.470309014643e0" z3="-1.395237497869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709289600949e0" y3="1.501565367569e0" z3="-1.384182113109e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660295827133e1" y3="3.144099286662e-1" z3="-1.517197253607e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0162,-.0238,.0622;-1.1884,.6829,-.013;-1.166,2.1249,-.2704;.0288,2.8833,.0675;2.5162,-.0102,.1175;1.2717,.679,-.1772;1.2753,2.1841,-.1165;2.5106,2.8677,.2106;4.9521,.0134,.1112;3.7095,.7174,.0838;3.6866,2.1379,.0988;4.904,2.8879,-.1132;7.3731,-.0166,.0156;6.1809,.6884,-.0179;6.2008,2.1366,-.2566;7.398,2.8769,.0909;9.8774,-.0191,.1179;8.6386,.6808,-.1937;8.6496,2.1798,-.0672;9.87,2.861,.3195;12.2966,-.0123,.2145;11.0644,.7007,.2075;11.0678,2.1437,.2894;12.2744,2.8685,.2956;14.7171,.0087,.0072;13.5138,.6906,.1177;13.4831,2.1393,-.0784;14.7565,2.8964,-.0877;17.2441,-.0173,-.2533;15.9464,.7374,-.2978;15.9976,2.1615,-.0002;17.1918,2.8271,.1072;19.6971,.0161,.0774;18.4697,.7298,-.0111;18.4243,2.1054,.0259;19.6451,2.8608,-.1777;.0123,4.2471,.2668;-1.2334,4.9592,.2764;-1.2313,6.3877,.354;-.0021,7.0922,.3722;2.4932,4.2767,.3658;1.2527,4.9792,.3821;1.2377,6.3758,.4057;2.4707,7.1146,.3317;4.9338,4.2919,.2512;3.7142,4.987,.3845;3.7262,6.409,.3114;4.9251,7.076,.0823;7.3839,4.2459,.2666;6.147,4.9712,.2705;6.164,6.391,.1764;7.3852,7.0596,.0596;9.8484,4.2627,.4436;8.6187,4.9632,.3737;8.6082,6.3676,.2392;9.847,7.0613,.1791;12.2926,4.2614,.4153;11.0714,4.9779,.4888;11.0532,6.3997,.3753;12.3002,7.1221,.3239;14.7498,4.3061,.262;13.537,4.9915,.3908;13.5327,6.4026,.4225;14.7653,7.1006,.3468;17.2166,4.2643,.1744;15.982,4.9855,.2437;15.9698,6.3877,.2509;17.1756,7.1195,-.0975;19.6718,4.2718,.1664;18.4319,4.9376,.1759;18.4717,6.3669,-.0915;19.6896,7.1022,.2038;-.0286,8.4881,.2291;-1.2277,9.2134,.2319;-1.2256,10.6481,.2097;-.0142,11.3733,.099;2.4467,8.4846,.1701;1.2082,9.1807,-.0711;1.2346,10.6628,-.1569;2.4947,11.3635,.1403;4.9011,8.4809,-.3304;3.6386,9.2315,-.1964;3.6917,10.6618,.1093;4.9203,11.3451,.2535;7.4135,8.4907,-.2239;6.1574,9.2574,-.3317;6.1538,10.6586,.1039;7.3631,11.3283,.2625;9.8321,8.4786,-.1794;8.6213,9.2359,.069;8.6153,10.6044,.1894;9.8581,11.3217,.2346;12.3196,8.4676,.0312;11.1131,9.2225,-.2723;11.0845,10.6565,.0508;12.2865,11.3547,.1303;14.7936,8.503,.1278;13.5602,9.1492,-.2128;13.5382,10.6963,-.2093;14.7795,11.3802,.0683;17.215,8.5507,.1433;15.9879,9.2367,.117;15.9897,10.6652,.0744;17.2244,11.3376,.1367;19.6628,8.5069,.2238;18.427,9.2241,.2142;18.4323,10.6469,.2515;19.6753,11.355,.264;-.0005,12.7522,.0756;-1.2021,13.4913,.1795;-1.2185,14.8937,.0507;-.009,15.6092,-.3456;2.4973,12.7561,.2112;1.2682,13.4322,-.1814;1.2864,14.9,-.3279;2.498,15.6154,.0653;4.9194,12.7591,.4038;3.6997,13.4685,.3239;3.6891,14.9024,.2598;4.9205,15.6051,.2884;7.3781,12.7524,.3993;6.1556,13.4662,.4249;6.1591,14.8832,.3312;7.3841,15.5525,.1732;9.8492,12.7311,.3118;8.6068,13.4531,.3321;8.5861,14.8487,.1833;9.8097,15.5626,-.191;12.3001,12.7483,.3253;11.0683,13.4193,.295;11.0964,14.8222,-.0715;12.3348,15.5662,.0549;14.7342,12.7825,.2024;13.5331,13.4721,.2967;13.5267,14.9015,.2243;14.7734,15.6349,.2479;17.2536,12.7732,-.0783;15.969,13.524,-.0366;15.9977,14.9461,.262;17.2239,15.6215,.2897;19.6862,12.7803,.2662;18.4808,13.4993,.2078;18.4642,14.8958,.2466;19.6945,15.6046,.189;.0079,17.0849,-.1917;-1.2247,17.7556,.1899;-1.212,19.1628,.2552;.024,19.8583,.1876;2.4788,17.0205,.1496;1.2729,17.7597,.067;1.2664,19.1418,.1808;2.5053,19.8545,.234;4.907,17.0034,.2028;3.7073,17.7244,.2513;3.72,19.1514,.2405;4.9499,19.868,.1866;7.4044,16.9761,-.1858;6.1273,17.7316,-.1246;6.1636,19.1682,.0979;7.3854,19.8445,.0854;9.8487,17.0251,-.0227;8.6419,17.7316,.0097;8.6311,19.1295,.0726;9.8568,19.8328,.1392;12.2961,16.9848,-.269;11.056,17.7186,-.0266;11.0756,19.1204,.0996;12.3076,19.846,.1255;14.7943,17.029,.1517;13.5783,17.744,-.2111;13.5401,19.1773,.0401;14.7533,19.8705,.047;17.2308,17.0357,.3216;16.004,17.7389,.234;16.0049,19.1562,.0956;17.2142,19.8325,.0775;19.6906,17.038,.2405;18.4573,17.7451,.3187;18.4502,19.1543,.245;19.6779,19.8734,.2204;-.1134,16.4474,-1.5156;6.7064,17.3076,-1.4137;12.9979,17.3547,-1.4977;1.3985,14.0507,-1.4976;10.4518,15.0571,-1.3917;16.5939,13.2136,-1.3123;1.2285,9.883,-1.3826;6.8896,8.9329,-1.5357;13.5443,9.9332,-1.4312;4.1413,8.8196,-1.5133;10.4308,8.8099,-1.4867;17.8164,6.7176,-1.3442;-1.8453,2.5743,-1.4705;5.4942,2.6003,-1.4269;14.0456,2.5924,-1.3517;1.2986,1.4703,-1.3952;8.7093,1.5016,-1.3842;16.603,.3144,-1.5172;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="106">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.615985033536e-2" y3="-2.377711883261e-2" z3="6.222524635700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188416467299e0" y3="6.829235773440e-1" z3="-1.296941286045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.165972430538e0" y3="2.124900012207e0" z3="-2.703943106706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.878163807552e-2" y3="2.883343764824e0" z3="6.751410603455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516230745474e0" y3="-1.023712180277e-2" z3="1.175438153356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271711433083e0" y3="6.790341465778e-1" z3="-1.772155111979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275273379921e0" y3="2.184078645841e0" z3="-1.165191496174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510564333169e0" y3="2.867664871152e0" z3="2.106327642883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952140393642e0" y3="1.342677896651e-2" z3="1.111685629607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709488379176e0" y3="7.173592382161e-1" z3="8.383360512528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686627511444e0" y3="2.137897139505e0" z3="9.876031589474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903984999361e0" y3="2.887850747507e0" z3="-1.132190397583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373080879664e0" y3="-1.664801125987e-2" z3="1.564270591207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180911796655e0" y3="6.883846829980e-1" z3="-1.791869666270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200847030865e0" y3="2.136578541532e0" z3="-2.566004402415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398001835987e0" y3="2.876861979866e0" z3="9.089581406266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877361689372e0" y3="-1.906365438759e-2" z3="1.179275380198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638622846677e0" y3="6.807598657285e-1" z3="-1.936746997099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649564737169e0" y3="2.179813256889e0" z3="-6.718638047406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.870045261811e0" y3="2.861018627986e0" z3="3.195422410615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229660905715e1" y3="-1.233533574828e-2" z3="2.145093740784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106438776885e1" y3="7.007177292281e-1" z3="2.075117149846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106776096417e1" y3="2.143689497025e0" z3="2.893584321604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227443749670e1" y3="2.868465462721e0" z3="2.956350164009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471707154183e1" y3="8.667659125983e-3" z3="7.174227070890e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351377921222e1" y3="6.906089791916e-1" z3="1.176978747442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348309879700e1" y3="2.139316139414e0" z3="-7.836230724696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475654291905e1" y3="2.896440063524e0" z3="-8.770630078194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724412323850e1" y3="-1.725704947515e-2" z3="-2.533236860703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594643555198e1" y3="7.374005342004e-1" z3="-2.977976493892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599759093907e1" y3="2.161476505968e0" z3="-1.562174382176e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719180264365e1" y3="2.827106985620e0" z3="1.072257261657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969706601398e1" y3="1.606458592786e-2" z3="7.739803408908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846971460678e1" y3="7.297980690980e-1" z3="-1.107917085342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842432105319e1" y3="2.105388860069e0" z3="2.588594208989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964508193684e1" y3="2.860757332867e0" z3="-1.776654556202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226866606086e-2" y3="4.247075062498e0" z3="2.667859903850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233401387831e0" y3="4.959156661244e0" z3="2.764271637214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231277753839e0" y3="6.387689030670e0" z3="3.539736535180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.139475611938e-3" y3="7.092245204803e0" z3="3.721889449169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493247618378e0" y3="4.276671852506e0" z3="3.658206254495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252734876155e0" y3="4.979189379954e0" z3="3.820595034311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237713494052e0" y3="6.375798973038e0" z3="4.057359659395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470727218015e0" y3="7.114580665977e0" z3="3.317278525679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933806893256e0" y3="4.291925072959e0" z3="2.512137704532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714200379416e0" y3="4.987016646938e0" z3="3.844764936496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726215739353e0" y3="6.408987002238e0" z3="3.113670452520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925105520393e0" y3="7.075987838224e0" z3="8.229311059879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383897738047e0" y3="4.245887139157e0" z3="2.666493712454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146996412989e0" y3="4.971150403794e0" z3="2.705146741210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163964579970e0" y3="6.391007959193e0" z3="1.764421974738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385244832727e0" y3="7.059569382175e0" z3="5.963704541826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848420570720e0" y3="4.262666599139e0" z3="4.436363473209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618726807514e0" y3="4.963175680669e0" z3="3.736895567563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608218260190e0" y3="6.367571164012e0" z3="2.392072859335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846992410488e0" y3="7.061284405533e0" z3="1.790578136493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229260588159e1" y3="4.261364803652e0" z3="4.152892364065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107140032270e1" y3="4.977864538057e0" z3="4.887679380143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105322890939e1" y3="6.399696961736e0" z3="3.753315196042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230022339321e1" y3="7.122137426234e0" z3="3.239059386358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474979852722e1" y3="4.306115086407e0" z3="2.619501558113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353695926700e1" y3="4.991504879994e0" z3="3.908134553150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353272811881e1" y3="6.402609551033e0" z3="4.224880088565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476533001138e1" y3="7.100649276175e0" z3="3.468374829111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721664158274e1" y3="4.264276317540e0" z3="1.744182984662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598204581949e1" y3="4.985466142863e0" z3="2.436648597346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596978805664e1" y3="6.387688602887e0" z3="2.509468715767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717555753709e1" y3="7.119536056018e0" z3="-9.745308874113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967178571530e1" y3="4.271844643520e0" z3="1.663696235870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843185926247e1" y3="4.937551318253e0" z3="1.759481325916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847174500092e1" y3="6.366897603239e0" z3="-9.148109239383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968958642454e1" y3="7.102163142976e0" z3="2.037715965813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.857957769293e-2" y3="8.488052574633e0" z3="2.291080205355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227653939821e0" y3="9.213427874183e0" z3="2.319117400880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225578115381e0" y3="1.064810531738e1" z3="2.097440420910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.422445636597e-2" y3="1.137327509754e1" z3="9.901144195683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446671233940e0" y3="8.484593579161e0" z3="1.700947008513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208224757918e0" y3="9.180709931005e0" z3="-7.107961493459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234630769072e0" y3="1.066280062315e1" z3="-1.569016856756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494724472468e0" y3="1.136354897572e1" z3="1.402557194790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901085571155e0" y3="8.480892884662e0" z3="-3.304466553016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638615185940e0" y3="9.231504114711e0" z3="-1.964245294679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691725079242e0" y3="1.066183530655e1" z3="1.092753762120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920276355614e0" y3="1.134507613689e1" z3="2.534586422028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413451479235e0" y3="8.490699010670e0" z3="-2.238784642362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157445143512e0" y3="9.257414097896e0" z3="-3.316777405378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153779189894e0" y3="1.065858782439e1" z3="1.038772712824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363082050542e0" y3="1.132833229281e1" z3="2.625088894322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.832117835881e0" y3="8.478626980998e0" z3="-1.794086908691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621341332458e0" y3="9.235864824544e0" z3="6.902096027922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615282508355e0" y3="1.060437115848e1" z3="1.894137297073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858117023789e0" y3="1.132167651427e1" z3="2.346105011614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231961576353e1" y3="8.467554256848e0" z3="3.123344160581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111312333374e1" y3="9.222467809231e0" z3="-2.722680976820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108453509866e1" y3="1.065646773620e1" z3="5.083645831547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228654028939e1" y3="1.135469387470e1" z3="1.303448925982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479363760616e1" y3="8.502963681177e0" z3="1.277708205934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356015428950e1" y3="9.149227783808e0" z3="-2.127808096839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353824347411e1" y3="1.069630884814e1" z3="-2.093065236532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477945794183e1" y3="1.138017843717e1" z3="6.830122340705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721502197647e1" y3="8.550664455393e0" z3="1.432998795960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598791413894e1" y3="9.236691407540e0" z3="1.170376185548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598971827209e1" y3="1.066523589593e1" z3="7.435841037985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722439535470e1" y3="1.133762009268e1" z3="1.367299757894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966281836722e1" y3="8.506922327747e0" z3="2.238298702651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842703663963e1" y3="9.224095684165e0" z3="2.142214162192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843230959515e1" y3="1.064689494581e1" z3="2.514592276388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967534437077e1" y3="1.135504437798e1" z3="2.640139036030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.345962835293e-4" y3="1.275219245396e1" z3="7.560057327215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202066115610e0" y3="1.349131006313e1" z3="1.794611200448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218477594887e0" y3="1.489371989506e1" z3="5.071526970489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.950453641129e-3" y3="1.560923666394e1" z3="-3.455549202476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497337737624e0" y3="1.275607177502e1" z3="2.112054455743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268155079985e0" y3="1.343220637916e1" z3="-1.814124922127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286371962851e0" y3="1.490000470102e1" z3="-3.278771374483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497950593076e0" y3="1.561543079119e1" z3="6.531527272441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919401029783e0" y3="1.275908745784e1" z3="4.037686462747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.699654865760e0" y3="1.346847981480e1" z3="3.238867409299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689070093004e0" y3="1.490242088309e1" z3="2.597886819731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920524177761e0" y3="1.560511339476e1" z3="2.884023271616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378101528157e0" y3="1.275242811361e1" z3="3.993324223677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155640793438e0" y3="1.346622473796e1" z3="4.248682971300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159073923451e0" y3="1.488324256912e1" z3="3.312468104701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384124681196e0" y3="1.555249934643e1" z3="1.732192259332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849200354637e0" y3="1.273107614111e1" z3="3.117968854479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606827982595e0" y3="1.345307821064e1" z3="3.320910702624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586050715796e0" y3="1.484867995744e1" z3="1.832884479112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809742110291e0" y3="1.556261990688e1" z3="-1.910103363992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230005777459e1" y3="1.274831241197e1" z3="3.252624027116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106834903757e1" y3="1.341929271693e1" z3="2.950479895415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109640112510e1" y3="1.482216606699e1" z3="-7.153248435795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233484734413e1" y3="1.556624119188e1" z3="5.490933167971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473418619358e1" y3="1.278251420272e1" z3="2.023707177186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353306738682e1" y3="1.347212847730e1" z3="2.967345969687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352669459463e1" y3="1.490148731584e1" z3="2.242683953285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477335845638e1" y3="1.563486931315e1" z3="2.478994283191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725360382508e1" y3="1.277317373870e1" z3="-7.834289401141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596899610904e1" y3="1.352397099752e1" z3="-3.663073893448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599769268712e1" y3="1.494606080237e1" z3="2.620459867231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722388596044e1" y3="1.562151930343e1" z3="2.896891860177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968617756372e1" y3="1.278032604771e1" z3="2.662270907773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848079031638e1" y3="1.349931944295e1" z3="2.078305973432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846417084966e1" y3="1.489584037287e1" z3="2.465785404620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969452550163e1" y3="1.560455671583e1" z3="1.889721326940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.877374441669e-3" y3="1.708487912968e1" z3="-1.917087815844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224701140279e0" y3="1.775564400255e1" z3="1.898800469043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212026156878e0" y3="1.916282169607e1" z3="2.552150690323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.401849256668e-2" y3="1.985833908445e1" z3="1.875816516349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478808936103e0" y3="1.702054459484e1" z3="1.496278311176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272938918553e0" y3="1.775969838628e1" z3="6.703158692604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266414634674e0" y3="1.914175973475e1" z3="1.808253218784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505315150832e0" y3="1.985446131066e1" z3="2.340482367727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906994686423e0" y3="1.700343440769e1" z3="2.028136134305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707296313523e0" y3="1.772439005306e1" z3="2.512607413400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720030889914e0" y3="1.915135017977e1" z3="2.405187163952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949926963916e0" y3="1.986799576061e1" z3="1.865821332453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404387152457e0" y3="1.697613074266e1" z3="-1.858083278709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127328571223e0" y3="1.773155442436e1" z3="-1.245748420411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163613986229e0" y3="1.916818403704e1" z3="9.791016596690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385400711147e0" y3="1.984450013753e1" z3="8.543926957135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848695813795e0" y3="1.702507313912e1" z3="-2.268771950886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641896389308e0" y3="1.773158597025e1" z3="9.708747394912e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631130467655e0" y3="1.912950842832e1" z3="7.263546490294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856770726710e0" y3="1.983282595651e1" z3="1.391955696982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229608517049e1" y3="1.698484789991e1" z3="-2.690164310091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105600960893e1" y3="1.771857373541e1" z3="-2.658260590521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107559246281e1" y3="1.912042201116e1" z3="9.958511976729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230760273670e1" y3="1.984595867896e1" z3="1.255025600641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479431666881e1" y3="1.702897316926e1" z3="1.517303726906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357833733875e1" y3="1.774402390585e1" z3="-2.110842553869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354009728649e1" y3="1.917729756576e1" z3="4.005409973529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475327016406e1" y3="1.987046123864e1" z3="4.704402363707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723079498007e1" y3="1.703566606647e1" z3="3.216434548684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600399702920e1" y3="1.773887366951e1" z3="2.340214231586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600487109709e1" y3="1.915619161906e1" z3="9.559156448340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721419280548e1" y3="1.983254401043e1" z3="7.749856277093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969059221734e1" y3="1.703796223763e1" z3="2.404964615537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845731663179e1" y3="1.774510902551e1" z3="3.187406073896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845018899962e1" y3="1.915428551272e1" z3="2.450259366302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967790613849e1" y3="1.987344182097e1" z3="2.204470449557e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.134460816543e-1" y3="1.644739447815e1" z3="-1.515619698227e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.706405225785e0" y3="1.730764065623e1" z3="-1.413723255690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299792808054e1" y3="1.735466789013e1" z3="-1.497679571917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398518051420e0" y3="1.405070866736e1" z3="-1.497550513555e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045181003541e1" y3="1.505713835834e1" z3="-1.391701759686e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659389034017e1" y3="1.321356345428e1" z3="-1.312322005816e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.228539468800e0" y3="9.883032848600e0" z3="-1.382619888328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.889565967138e0" y3="8.932873361935e0" z3="-1.535713548064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354425912771e1" y3="9.933240451431e0" z3="-1.431220004117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.141345036218e0" y3="8.819623727616e0" z3="-1.513313824379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043084023131e1" y3="8.809861264785e0" z3="-1.486692242844e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781636456890e1" y3="6.717637819951e0" z3="-1.344245603807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.845272928801e0" y3="2.574289254742e0" z3="-1.470515431636e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494171446992e0" y3="2.600274063779e0" z3="-1.426949612069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404563999012e1" y3="2.592375588044e0" z3="-1.351678616129e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298566392074e0" y3="1.470309014643e0" z3="-1.395237497869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709289600949e0" y3="1.501565367569e0" z3="-1.384182113109e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660295827133e1" y3="3.144099286662e-1" z3="-1.517197253607e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0162,-.0238,.0622;-1.1884,.6829,-.013;-1.166,2.1249,-.2704;.0288,2.8833,.0675;2.5162,-.0102,.1175;1.2717,.679,-.1772;1.2753,2.1841,-.1165;2.5106,2.8677,.2106;4.9521,.0134,.1112;3.7095,.7174,.0838;3.6866,2.1379,.0988;4.904,2.8879,-.1132;7.3731,-.0166,.0156;6.1809,.6884,-.0179;6.2008,2.1366,-.2566;7.398,2.8769,.0909;9.8774,-.0191,.1179;8.6386,.6808,-.1937;8.6496,2.1798,-.0672;9.87,2.861,.3195;12.2966,-.0123,.2145;11.0644,.7007,.2075;11.0678,2.1437,.2894;12.2744,2.8685,.2956;14.7171,.0087,.0072;13.5138,.6906,.1177;13.4831,2.1393,-.0784;14.7565,2.8964,-.0877;17.2441,-.0173,-.2533;15.9464,.7374,-.2978;15.9976,2.1615,-.0002;17.1918,2.8271,.1072;19.6971,.0161,.0774;18.4697,.7298,-.0111;18.4243,2.1054,.0259;19.6451,2.8608,-.1777;.0123,4.2471,.2668;-1.2334,4.9592,.2764;-1.2313,6.3877,.354;-.0021,7.0922,.3722;2.4932,4.2767,.3658;1.2527,4.9792,.3821;1.2377,6.3758,.4057;2.4707,7.1146,.3317;4.9338,4.2919,.2512;3.7142,4.987,.3845;3.7262,6.409,.3114;4.9251,7.076,.0823;7.3839,4.2459,.2666;6.147,4.9712,.2705;6.164,6.391,.1764;7.3852,7.0596,.0596;9.8484,4.2627,.4436;8.6187,4.9632,.3737;8.6082,6.3676,.2392;9.847,7.0613,.1791;12.2926,4.2614,.4153;11.0714,4.9779,.4888;11.0532,6.3997,.3753;12.3002,7.1221,.3239;14.7498,4.3061,.262;13.537,4.9915,.3908;13.5327,6.4026,.4225;14.7653,7.1006,.3468;17.2166,4.2643,.1744;15.982,4.9855,.2437;15.9698,6.3877,.2509;17.1756,7.1195,-.0975;19.6718,4.2718,.1664;18.4319,4.9376,.1759;18.4717,6.3669,-.0915;19.6896,7.1022,.2038;-.0286,8.4881,.2291;-1.2277,9.2134,.2319;-1.2256,10.6481,.2097;-.0142,11.3733,.099;2.4467,8.4846,.1701;1.2082,9.1807,-.0711;1.2346,10.6628,-.1569;2.4947,11.3635,.1403;4.9011,8.4809,-.3304;3.6386,9.2315,-.1964;3.6917,10.6618,.1093;4.9203,11.3451,.2535;7.4135,8.4907,-.2239;6.1574,9.2574,-.3317;6.1538,10.6586,.1039;7.3631,11.3283,.2625;9.8321,8.4786,-.1794;8.6213,9.2359,.069;8.6153,10.6044,.1894;9.8581,11.3217,.2346;12.3196,8.4676,.0312;11.1131,9.2225,-.2723;11.0845,10.6565,.0508;12.2865,11.3547,.1303;14.7936,8.503,.1278;13.5602,9.1492,-.2128;13.5382,10.6963,-.2093;14.7795,11.3802,.0683;17.215,8.5507,.1433;15.9879,9.2367,.117;15.9897,10.6652,.0744;17.2244,11.3376,.1367;19.6628,8.5069,.2238;18.427,9.2241,.2142;18.4323,10.6469,.2515;19.6753,11.355,.264;-.0005,12.7522,.0756;-1.2021,13.4913,.1795;-1.2185,14.8937,.0507;-.009,15.6092,-.3456;2.4973,12.7561,.2112;1.2682,13.4322,-.1814;1.2864,14.9,-.3279;2.498,15.6154,.0653;4.9194,12.7591,.4038;3.6997,13.4685,.3239;3.6891,14.9024,.2598;4.9205,15.6051,.2884;7.3781,12.7524,.3993;6.1556,13.4662,.4249;6.1591,14.8832,.3312;7.3841,15.5525,.1732;9.8492,12.7311,.3118;8.6068,13.4531,.3321;8.5861,14.8487,.1833;9.8097,15.5626,-.191;12.3001,12.7483,.3253;11.0683,13.4193,.295;11.0964,14.8222,-.0715;12.3348,15.5662,.0549;14.7342,12.7825,.2024;13.5331,13.4721,.2967;13.5267,14.9015,.2243;14.7734,15.6349,.2479;17.2536,12.7732,-.0783;15.969,13.524,-.0366;15.9977,14.9461,.262;17.2239,15.6215,.2897;19.6862,12.7803,.2662;18.4808,13.4993,.2078;18.4642,14.8958,.2466;19.6945,15.6046,.189;.0079,17.0849,-.1917;-1.2247,17.7556,.1899;-1.212,19.1628,.2552;.024,19.8583,.1876;2.4788,17.0205,.1496;1.2729,17.7597,.067;1.2664,19.1418,.1808;2.5053,19.8545,.234;4.907,17.0034,.2028;3.7073,17.7244,.2513;3.72,19.1514,.2405;4.9499,19.868,.1866;7.4044,16.9761,-.1858;6.1273,17.7316,-.1246;6.1636,19.1682,.0979;7.3854,19.8445,.0854;9.8487,17.0251,-.0227;8.6419,17.7316,.0097;8.6311,19.1295,.0726;9.8568,19.8328,.1392;12.2961,16.9848,-.269;11.056,17.7186,-.0266;11.0756,19.1204,.0996;12.3076,19.846,.1255;14.7943,17.029,.1517;13.5783,17.744,-.2111;13.5401,19.1773,.0401;14.7533,19.8705,.047;17.2308,17.0357,.3216;16.004,17.7389,.234;16.0049,19.1562,.0956;17.2142,19.8325,.0775;19.6906,17.038,.2405;18.4573,17.7451,.3187;18.4502,19.1543,.245;19.6779,19.8734,.2204;-.1134,16.4474,-1.5156;6.7064,17.3076,-1.4137;12.9979,17.3547,-1.4977;1.3985,14.0507,-1.4976;10.4518,15.0571,-1.3917;16.5939,13.2136,-1.3123;1.2285,9.883,-1.3826;6.8896,8.9329,-1.5357;13.5443,9.9332,-1.4312;4.1413,8.8196,-1.5133;10.4308,8.8099,-1.4867;17.8164,6.7176,-1.3442;-1.8453,2.5743,-1.4705;5.4942,2.6003,-1.4269;14.0456,2.5924,-1.3517;1.2986,1.4703,-1.3952;8.7093,1.5016,-1.3842;16.603,.3144,-1.5172;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4325938</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4875097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0371649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4419365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4210535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0153438</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4275767</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4346325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288426</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4258837</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4242826</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297758</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4248539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4232847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0330369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4248260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4236325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0331476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4247193</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4239323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0330832</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4246744</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4241688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0330898</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4247879</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4245876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0331355</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.424503</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.750357177513e-2 -7.701152479954e-2 -4.020294487637e-3 4.799217763228e-2 1.323054224695e-1 -5.707059522979e-2 -3.655808105113e-2 4.616694287768e-2 -5.475537930867e-2 -2.621267230475e-2 5.023104703447e-2 -1.321354040228e-2 -3.267039655164e-3 1.467664890254e-2 -2.824097698111e-2 2.267966235624e-2 7.432122468618e-2 -5.428567144702e-2 7.854038354005e-2 4.057712937756e-2 8.926422947830e-2 1.052543230106e-1 -1.850559186922e-1 -2.870517353424e-2 -6.065446739443e-2 -9.526715491821e-3 -1.104914808711e-2 6.900658406290e-2 -8.769374403933e-2 -1.525893379818e-3 -1.705591826336e-1 1.987098320751e-1 2.385697321367e-2 3.171378249816e-2 -1.373339694728e-1 -1.069951288842e-1 1.604310845220e-1 -1.583206203679e-1 -1.118444727325e-2 -1.346901009764e-1 6.488985786299e-2 -8.959475669183e-2 1.479734728167e-2 8.259577686844e-2 1.085385827706e-2 4.081818575611e-2 -1.492865652985e-1 -3.018642931756e-2 6.030141280517e-2 9.825240674911e-2 
8.543641997038e-3 -7.608800738161e-3 1.214025213876e-1 3.907495317575e-2 -1.329803140561e-2 1.613077259188e-1 -4.696147612670e-2 -1.059421764579e-1 -2.552490697741e-1 -8.255824318099e-2 1.213951029499e-1 5.075073342503e-2 2.505134057161e-2 -1.375626577685e-1 1.987698379865e-2 -4.565691986625e-2 -5.641962015892e-2 6.797579852739e-3 8.017429111444e-2 1.380622328413e-2 -1.855810724657e-1 3.399548157871e-2 4.791306540203e-2 4.860566843708e-2 -3.346977383893e-2 -1.045079036546e-2 -1.573573101063e-1 -7.190873043800e-3 -2.016264063448e-2 2.502444047717e-1 -1.865331572308e-2 -9.278140140160e-2 -2.684829402994e-2 -1.466726554170e-2 3.508351622358e-2 -2.118479262667e-1 1.575991498628e-2 -5.403788865647e-2 1.896193272233e-1 -3.064945606667e-3 -3.020263219273e-2 -1.215133326779e-1 -3.909167708932e-2 1.374372010625e-1 2.971350813028e-2 -3.965730916798e-2 2.410867635123e-2 -2.047051743365e-1 1.268596694518e-2 -1.215956041999e-1 2.333857036152e-1 -1.713394538520e-2 -9.922885459583e-2 -5.728745693078e-2 -2.694349108254e-2 
7.253530484418e-2 3.246582822335e-2 9.811103066064e-3 7.118356856654e-2 -3.396874592626e-2 2.649894295107e-2 -8.244501062722e-2 1.069593286931e-2 4.112748110343e-3 2.411367186082e-1 -9.072844465287e-2 4.051547865668e-2 -5.704000473235e-2 4.644223188072e-2 8.144830241090e-2 4.553260706176e-3 4.269715892564e-2 -1.695778006770e-2 -8.396663463770e-2 3.491021597439e-2 2.765495605171e-2 9.669022079049e-2 7.707248814625e-2 -2.146842947186e-2 -5.505701251619e-2 1.034088300334e-1 1.620072566506e-2 -6.923713515682e-2 9.704955459092e-2 9.728371378330e-3 4.411508357544e-2 -1.062297806278e-2 4.477745842978e-2 -4.266787107140e-2 -8.611060530866e-2 1.628171623354e-2 2.962509020345e-2 1.630390618088e-1 -5.454935354988e-2 1.214970566443e-1 8.572592851354e-2 3.106739898367e-2 1.282965101702e-1 -7.506246293584e-2 -2.573557903011e-2 -1.184955954508e-1 5.643437520093e-3 -2.972199568536e-2 6.182870980462e-2 -1.749890824041e-2 3.276587485831e-2 1.544986830934e-2 7.571681125475e-2 6.377929465310e-2 -2.524736233717e-1 
2.994639537926e-2 -2.315785396062e-2 1.462003300656e-1 -1.549182101478e-2 3.977980987212e-2 -1.038030006372e-1 3.749179427019e-4 2.114294978909e-2 -5.114584140658e-2 1.740977551678e-1 1.631872290015e-2 8.098594697638e-2 6.419490796777e-2 2.900514970283e-2 6.032145207559e-2 -2.092149494094e-1 1.106065935512e-2 -7.451279768564e-2 -3.553058804457e-2 5.154653398892e-2 1.184463274088e-1 2.233838630702e-2 4.517691411727e-2 -7.228874571295e-2 -1.061855928214e-2 6.970517244094e-3 6.324412961825e-2 -8.031332445934e-2 2.569341616745e-2 -4.040182016349e-3 1.353625840414e-2 3.787945860192e-3 4.826593722274e-2 -8.221130058674e-2 -6.629757033722e-2 -4.273305518274e-2 1.228718248638e-1 3.462506003632e-3 7.724768155769e-2 -1.457096221938e-2 -6.258243705889e-3 -2.682962811089e-2 -9.455851125074e-2 1.005808862762e-2 4.686666527123e-2 -6.512556286185e-2 4.964769030082e-2 -6.489451187481e-2 6.754246167496e-2 -7.287529099138e-2 -4.144179981585e-2 7.748198261685e-2 5.524960107538e-2 -2.413480174571e-1 9.531320485815e-2 
-1.694774971852e-2 -7.581714283797e-3 -4.831498635804e-2 2.985456071033e-2 1.373659595498e-2 4.548506928334e-2 7.778509255818e-3 -1.010233764386e-1 -1.326709339700e-2 5.514227430263e-4 -8.129881521862e-2 4.035614275549e-2 2.055227000035e-2 8.708817197036e-2 -2.291101838950e-1 -6.823052694994e-2 -1.882570185416e-2 2.458492727253e-2 7.610084420933e-2 8.938299045948e-2 -3.566261623532e-2 -2.093227268917e-2 8.337991150657e-3 -1.049658485972e-1 -7.038598050701e-2 1.131771375901e-2 -2.973861772609e-2 1.117985593800e-1 1.437642079285e-1 -5.816114522609e-2 1.911249963045e-2 8.406067540634e-2 9.047829231949e-2 -3.434442547113e-2 -1.316704682772e-1 -3.300603253969e-2 -1.591522004322e-2 7.039030509817e-2 1.148885544415e-1 4.806395565999e-2 -2.512378793516e-2 3.910123869518e-2 1.298477922483e-2 3.228954488835e-2 -4.329840289503e-2 1.279361671122e-2 1.863172797741e-1 -1.738856558860e-2 6.731542390327e-3 1.458883837468e-1 -3.161642559554e-3 -1.545986508452e-2 -1.669936846747e-2 -8.669058083004e-2 -5.486258160322e-2 
-1.683035043112e-1 4.489722585316e-2 3.712299026316e-2 1.860893483668e-3 -4.031990954780e-2 -4.402139535308e-2 4.338940238936e-2 1.995201534947e-2 4.139409111198e-2 -1.468645456368e-1 1.107510086902e-2 -1.520998830515e-2 -2.471569267411e-2 -5.313511796569e-2 -5.281170702709e-2 7.581307165635e-2 -2.146243094240e-2 5.101405944207e-3 -6.378165537660e-3 -2.149758702874e-2 -2.714588625473e-2 3.663480033256e-2 2.340135395803e-2 -3.519878836732e-2 2.745303195029e-2 9.979853080337e-5 -4.642406936790e-2 -9.891475673705e-2 1.661214296902e-1 -7.156176818665e-3 -6.603849712376e-2 -3.029427117779e-2 -4.221391858842e-3 -7.693857676381e-2 -2.900830935300e-2 -1.539945960164e-2 -6.400541871325e-2 -4.724416594973e-2 -3.893336354801e-2 2.212327710780e-1 -8.322261498377e-2 -3.079665177891e-2 5.781169620211e-3 -6.612757938388e-2 4.736208503163e-2 8.278771565592e-2 -5.096851142795e-3 1.560269781536e-2 -7.107015070331e-2 1.365262084715e-1 7.186374650258e-3 2.505603356593e-3 6.943592949478e-2 -1.688980498271e-2 1.366123504721e-2 
-1.494828380949e-2 -3.964458041438e-2 7.152783703070e-2 1.143853055110e-2 -2.048004948992e-2 1.298999712252e-2 -7.125671732092e-2 -2.607929333586e-2 -1.740579888488e-2 8.401741623374e-2 8.443353566480e-2 1.437540360622e-1 1.964573234682e-2 4.445836499193e-3 -7.661767017827e-2 8.289273801308e-2 1.116428732363e-1 5.171971132958e-4 -1.017735418803e-1 3.483946390288e-2 -9.614991118697e-2 1.200410625936e-1 -1.688698666608e-2 1.261939550657e-1 -6.229252719577e-2 -1.449953314463e-2 -2.621362214812e-1 3.326403551257e-2 -2.110175908840e-2 1.150251535632e-1 -1.984975891118e-3 -2.820852462391e-3 5.793325393382e-3 3.024540148373e-2 1.359475937780e-2 7.694428097214e-2 -1.235181253364e-1 2.909386692832e-3 -5.531036016364e-2 1.234119104729e-1 -2.116443554885e-2 7.430639165497e-3 -7.615461254991e-2 1.829551918932e-2 -1.261828556573e-1 6.772671839907e-2 3.101179311939e-2 1.153411245586e-1 2.683690238239e-3 -2.215331705012e-2 -1.741440182440e-1 -5.341759576556e-2 1.876808492326e-2 1.433552860771e-2 2.874234386350e-2 
4.491091803466e-3 2.810668679624e-1 4.854600413284e-2 6.905176341741e-3 -1.205551983894e-1 -7.085188664928e-2 5.461519063835e-2 7.532496729142e-2 8.973691095746e-3 3.976878324972e-2 -1.084041129941e-1 2.193106455548e-1 -1.124417887491e-1 3.196459037761e-2 -7.608116459957e-2 1.686979837691e-2 1.429524736314e-1 -1.662219704242e-1 -3.517175699007e-4 -5.499470817367e-4 -1.380620320721e-2 2.028115358263e-2 -9.043435346358e-2 2.572510239960e-1 -3.839336199222e-2 7.073503978468e-2 -5.277324740581e-2 2.334838108774e-2 4.310837287848e-2 1.289881564045e-1 -7.486371581746e-2 -2.069727791193e-1 4.366771449305e-2 7.911972114384e-2 5.990984499527e-2 7.718218272776e-2 4.620366305438e-2 -6.283811847309e-2 -9.400667394492e-2 1.940924846690e-3 -1.581248069415e-1 -5.734208371104e-2 2.999752825500e-2 9.574184786288e-4 -3.388830060596e-2 1.989949802807e-3 8.086189498454e-2 1.160996402346e-1 4.016426817880e-2 -1.250409946737e-1 -6.336869359765e-2 1.573053060438e-2 -2.262589241812e-2 -7.069113350719e-2 -1.824150400071e-2 
-9.218793902467e-2 -2.765992629394e-2 2.978596203246e-2 -1.449500497291e-2 2.405425366989e-2 1.096949891486e-3 2.318762528985e-2 8.443689084255e-2 3.820625083071e-2 8.093268410184e-2 -2.259849093488e-2 1.495053438062e-2 -5.506433842701e-2 1.051722462842e-1 1.548131290757e-2 5.467689685362e-2 -1.308885126678e-1 6.365662048728e-2 -3.720049265214e-2 8.670763683464e-2 -5.580429734190e-2 1.149033508853e-1 3.133896946173e-2 -1.073060150611e-2 4.652195680188e-2 8.756193566160e-2 2.964597835402e-2 3.703874715759e-2 -1.437934960897e-1 7.241082951511e-2 -1.179601344729e-1 3.487891371340e-2 -3.439217026013e-2 3.979810808566e-2 -6.916948706223e-3 3.321289013031e-2 -1.241884749709e-1 -1.783348553156e-1 -2.051535611411e-2 1.200545463185e-1 -3.015390830803e-2 5.629980521846e-2 -1.771188643623e-1 1.183215389166e-1 3.503751357791e-3 -1.146670477622e-1 5.777887741632e-2 1.589380309384e-2 9.018501506195e-2 -5.035081579353e-2 5.181701595909e-2 -6.095295050811e-2 -1.809246716040e-1 -1.440092124674e-2 3.950993550973e-2 
9.894672406092e-3 -2.761400119183e-2 9.454166520927e-2 3.464865126535e-2 -1.130620437167e-1 8.341282439372e-3 -8.823566926919e-2 -2.203541717036e-2 1.190852475571e-1 -4.127612774691e-2 1.101789204492e-3 5.365565140666e-2 -2.107468061868e-2 2.107581957370e-2 -1.147078383002e-2 -2.340820701682e-2 4.841828115460e-2 -2.891243396435e-3 -3.326234852644e-2 -7.124869841505e-3 -1.515943409230e-2 -1.169492807660e-2 -2.154583663453e-2 -3.681987035259e-2 -6.793153196807e-4 2.694686913031e-2 -6.697643780019e-2 -1.702049457729e-2 4.352807382082e-2 -3.102515413967e-2 -6.070476951479e-2 1.544403129846e-2 -7.905651904319e-2 1.056811740393e-2 1.530688300934e-2 2.309715226079e-1 3.986992070416e-2 9.466582084106e-3 -4.223748251766e-2 1.376814752618e-1 3.792779182838e-2 1.634722467164e-1 -6.152424009074e-2 4.325401374750e-2 -1.215671559794e-1 9.184615249608e-2 -1.952052086640e-2 -3.198461571785e-2 1.130926432400e-2 -1.399927820949e-2 8.057387835347e-3 6.773917207544e-2 -4.651829480659e-2 -1.161597369312e-1 4.976266371554e-2 
2.640049878483e-2 -1.630373416943e-2 -2.776854911425e-2 6.148264614485e-2 6.567062541345e-2 1.941220456809e-2 -2.411800729149e-1 -2.844078815365e-2 1.145622528481e-1 4.280343641734e-2 9.712641901355e-2 -2.143917066249e-1 -1.166662360126e-2 -5.338723738511e-3 -3.912993712512e-2 2.663127091258e-2 -1.954892724353e-3 -3.591664650863e-2 -8.849848885016e-2 -3.357615937058e-2 -1.717999472766e-2 -2.678086403472e-2 -1.353469696711e-1 -5.376464988578e-2 -9.774106226601e-2 1.532778923041e-3 -3.287915141203e-2 3.228046696874e-2 2.305219454086e-2 1.728445075530e-2 7.896228465253e-2 8.932109321603e-2 -5.550439211938e-2 -1.951463757464e-2 1.483696673066e-2 4.972531118945e-3 2.874772051774e-2 -3.226757444951e-2 -7.053492474458e-2 1.629833611278e-2 1.970800528364e-2 -7.849466391780e-2 -6.768007047580e-2 3.190414445043e-2 2.802988934637e-2 2.696026138577e-2 1.348468631230e-2 2.105091872576e-2 -7.591074110825e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.274731046177e-2 -3.045418684697e-2 6.371676913285e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.810668679624e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.932185868243e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.810668679624e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018653581401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925002053329e-1 5.101032450281e-1 4.613948343323e-1 7.594244018635e-1 4.539812759626e-1 5.057441116531e-1 1.812308318251e-1 4.900604475660e-1 4.937800626800e-2 3.327359952679e-2 4.836627092027e-3 3.083538992905e-2 4.589060502120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019123848764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972789352205e-1 5.067334817797e-1 4.662837655655e-1 7.599021830468e-1 4.537088739187e-1 4.758062088127e-1 1.841876251593e-1 5.126783109209e-1 4.598331593090e-2 2.678984340412e-2 5.214479520537e-3 3.547816806723e-2 4.907865741682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987852776612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881518983063e-1 5.867100254685e-1 3.911984725291e-1 5.857994351804e-1 3.942901461047e-1 5.407360623772e-1 3.014003872351e-1 5.114985037619e-1 5.056235280751e-2 6.304806162458e-2 5.960715602977e-2 5.882705685964e-2 5.602321832748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034589526289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.127170158027e-1 5.001960213498e-1 4.625483556511e-1 7.641439551616e-1 4.869190512446e-1 5.028865312787e-1 1.851609666197e-1 4.604190813768e-1 4.883229964303e-2 3.009408419016e-2 9.880381403333e-3 2.554381725034e-2 4.524796531685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013363017105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934842666852e-1 5.100064034179e-1 4.515812070225e-1 7.619919835364e-1 4.596685320998e-1 5.070002994690e-1 1.826469987354e-1 4.861628087123e-1 4.798817046481e-2 3.213285235049e-2 5.244473007566e-3 2.883912525222e-2 4.661589635211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991523589920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964635879176e-1 5.833945732180e-1 3.956360466399e-1 5.921348470523e-1 3.950869785599e-1 4.970445010774e-1 2.911384313732e-1 5.571339446318e-1 5.634702531976e-2 5.672361189801e-2 5.930618012808e-2 6.167178683763e-2 4.944207526673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982750623723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942725765223e-1 5.856692952458e-1 3.949745675124e-1 5.810356285973e-1 3.852770169614e-1 5.058275822366e-1 2.882843644155e-1 5.640163384089e-1 5.331658479323e-2 5.088391790577e-2 6.519781450894e-2 6.442038196174e-2 4.957455465342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018815815469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900601728149e-1 5.110374330708e-1 4.571652724675e-1 7.652143647344e-1 4.637970676758e-1 4.990851202825e-1 1.858852003517e-1 4.830531041554e-1 4.770655660337e-2 3.265792031094e-2 6.101805514705e-3 2.996283585897e-2 4.708896162786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988787347462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774360066045e-1 5.192798170514e-1 4.514802376925e-1 7.542100501735e-1 4.328732735110e-1 5.015962893298e-1 1.776983318107e-1 5.113514597186e-1 4.756993225599e-2 3.178195721272e-2 2.762655739763e-3 3.392016815853e-2 4.682716820327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997649040996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741551627002e-1 5.212092966508e-1 4.418123556746e-1 7.498060085448e-1 4.506572532035e-1 5.065756060322e-1 1.815281315766e-1 5.039571115035e-1 4.668051854145e-2 3.527351980640e-2 3.159412451764e-3 3.435098285267e-2 4.848368145724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007359034464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927267097276e-1 5.115659977586e-1 4.294680038728e-1 7.459768955851e-1 4.728566100348e-1 5.163427067913e-1 1.877588277603e-1 4.850422552770e-1 4.652842104452e-2 3.501093152355e-2 6.456366952193e-3 2.863502231088e-2 4.899028582532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972256993562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917424699566e-1 5.861652477502e-1 3.964618736063e-1 5.705678685284e-1 3.856726955478e-1 5.474050813642e-1 2.930621107437e-1 5.241857930538e-1 4.925833945981e-2 5.793358811653e-2 6.782658242879e-2 5.105807998462e-2 5.091726302153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020235258511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957546395250e-1 5.079206150860e-1 4.596544841377e-1 7.683610743589e-1 4.534571437558e-1 5.020771444079e-1 1.786750848077e-1 4.923101249776e-1 4.855776464619e-2 3.250879486598e-2 3.835087374122e-3 3.007451909898e-2 4.704878146947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019712522204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962190296117e-1 5.075640969172e-1 4.640581827128e-1 7.555463486477e-1 4.588460041986e-1 4.786549452288e-1 1.850958184089e-1 5.110886401626e-1 4.536006809933e-2 2.722006277377e-2 4.929931859098e-3 3.596450496279e-2 4.916488862006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992936831415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885293163767e-1 5.854885432846e-1 3.898285424719e-1 5.931405570190e-1 3.977000224096e-1 5.398235324325e-1 3.018829946944e-1 5.067845631241e-1 5.126334709919e-2 6.261926306987e-2 5.843616755728e-2 6.007745207562e-2 5.736252980003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035432595433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128746646390e-1 5.001267818554e-1 4.621480605506e-1 7.659269798302e-1 4.813656195977e-1 5.013353603583e-1 1.874479469318e-1 4.636998548401e-1 4.869699194036e-2 3.038757706636e-2 9.534945397106e-3 2.576136153455e-2 4.612645089152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014518697698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947691053957e-1 5.097573731037e-1 4.546554804983e-1 7.600889103085e-1 4.644879187737e-1 5.048270354492e-1 1.815575209892e-1 4.832582830643e-1 4.743209623065e-2 3.289774906921e-2 5.257881967159e-3 2.863531622914e-2 4.689402661922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991557264978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934994534421e-1 5.848936498835e-1 3.880165669708e-1 5.957809842020e-1 3.945792369612e-1 5.008587987603e-1 2.926795689375e-1 5.555429705621e-1 5.786780218226e-2 5.881240232358e-2 5.759754087404e-2 6.131305320663e-2 5.011523667153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974960553041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954334606940e-1 5.857117769303e-1 4.028056103354e-1 5.693876223355e-1 3.900494370199e-1 5.044102830688e-1 2.889680217175e-1 5.602484784701e-1 5.161148708951e-2 4.720725916447e-2 6.749646510397e-2 6.327662784316e-2 4.835402326818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012292862001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886571813807e-1 5.120741067139e-1 4.584330980013e-1 7.543982916925e-1 4.612357430965e-1 5.013847112477e-1 1.908801526449e-1 4.833394753751e-1 4.814253164627e-2 3.128235594439e-2 6.874415181970e-3 2.929545808343e-2 4.629534099197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996720383320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772889442907e-1 5.190893731060e-1 4.466603763517e-1 7.598424869744e-1 4.432571596454e-1 5.072237060425e-1 1.744431619658e-1 5.048174712962e-1 4.810952808176e-2 3.244092924599e-2 1.835846556958e-3 3.481595300984e-2 4.689544675234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999730231956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817884101392e-1 5.167164057069e-1 4.429731014743e-1 7.571933731247e-1 4.521179081748e-1 5.005390043633e-1 1.772474638837e-1 5.056472622066e-1 4.561384589074e-2 3.344181125658e-2 2.757518951277e-3 3.482094390136e-2 4.887318288275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994684749297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777088572679e-1 5.194284335308e-1 4.363320853904e-1 7.497028857426e-1 4.502757492328e-1 5.061997611681e-1 1.798052470993e-1 5.079829547486e-1 4.556771068633e-2 3.350874654197e-2 2.692459204116e-3 3.558973028485e-2 4.989012839928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014450797418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940887651667e-1 5.093878433313e-1 4.450303317948e-1 7.577790464288e-1 4.780096520223e-1 5.092858448779e-1 1.851145408922e-1 4.750735365475e-1 4.735184183276e-2 3.243851501353e-2 6.749239713116e-3 2.737277220561e-2 4.676886759160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012197128052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962020472219e-1 5.089136489195e-1 4.479940183824e-1 7.468110636478e-1 4.676532852755e-1 5.050646081955e-1 1.880582618250e-1 4.887260387425e-1 4.732303707317e-2 3.418465042278e-2 5.925739991184e-3 2.787339714055e-2 4.746733121441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023875820488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962473450026e-1 5.067767975751e-1 4.649489938936e-1 7.730444758456e-1 4.540401844442e-1 4.785633893289e-1 1.782618021276e-1 5.097413645714e-1 4.647422237547e-2 2.665563430767e-2 4.491562718963e-3 3.543762530828e-2 4.919242298890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985313569899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903389376654e-1 5.886838918312e-1 3.845822126611e-1 5.737164227479e-1 4.135743674667e-1 5.468714172050e-1 2.936901526031e-1 5.117946961479e-1 4.860079413795e-2 6.291414519558e-2 6.361042658670e-2 5.340939911515e-2 5.352670653563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974683706631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863475931428e-1 5.915352295988e-1 3.914804165233e-1 5.842591213890e-1 3.765094576653e-1 5.488527814680e-1 2.840195619806e-1 5.308696069859e-1 5.135660499359e-2 5.643795346528e-2 5.927384030566e-2 6.141962395201e-2 5.232191516057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979339373179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933702532456e-1 5.836259382910e-1 3.896433808578e-1 5.852365729165e-1 3.950717060308e-1 5.448085682686e-1 2.921495633633e-1 5.169966789524e-1 4.968734762221e-2 5.859473243563e-2 6.402432092398e-2 5.368840014307e-2 5.244191012828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991098504460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922732118247e-1 5.835385095891e-1 3.988719989000e-1 5.844300463645e-1 3.943452809258e-1 5.346466236957e-1 3.013061428077e-1 5.152916327365e-1 5.084838333502e-2 6.286260656117e-2 6.150942650315e-2 5.685458072686e-2 5.432006048958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034476902846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130315771799e-1 4.999145634112e-1 4.674451323239e-1 7.730620590124e-1 4.666716583885e-1 4.755044103833e-1 1.767249969671e-1 5.014622014969e-1 4.690376328047e-2 2.658063092612e-2 7.433108948565e-3 3.104731217707e-2 4.869548835082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999729783033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747701375870e-1 5.187184761660e-1 4.460299161527e-1 7.529570023546e-1 4.466090315308e-1 4.988674547931e-1 1.839183287130e-1 5.085362118483e-1 4.666492397135e-2 3.445635761514e-2 2.262289776801e-3 3.760375016521e-2 4.833590235868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995584530088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756746637452e-1 5.190354673072e-1 4.507689868251e-1 7.503888277842e-1 4.331873450119e-1 5.016296290594e-1 1.824398034333e-1 5.152467404354e-1 4.737019281713e-2 3.356009898734e-2 2.907294343105e-3 3.603295471983e-2 4.734252561899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013006341529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889564656764e-1 5.122417586554e-1 4.434143000443e-1 7.524498228340e-1 4.669629127340e-1 5.148826423130e-1 1.877240184097e-1 4.819630621515e-1 4.963551719146e-2 3.497188034435e-2 5.573249944124e-3 2.824420275170e-2 4.598650847951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009556020222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926513459891e-1 5.107865600030e-1 4.441061096751e-1 7.567310341822e-1 4.638302653499e-1 5.149765746888e-1 1.826911663213e-1 4.810919713474e-1 4.987228112686e-2 3.392753084763e-2 5.333376174667e-3 2.805581024256e-2 4.550199427356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975597643047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896441058781e-1 5.879673959818e-1 3.872301344777e-1 5.754376493625e-1 3.866177174491e-1 5.498385251232e-1 2.924586967837e-1 5.271811697209e-1 5.035923846500e-2 5.895654669593e-2 6.593401966963e-2 5.267189676038e-2 5.130054667905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996724801479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797167391805e-1 5.167682798947e-1 4.556468078620e-1 7.524044762456e-1 4.443005734383e-1 5.007205342460e-1 1.841806111025e-1 4.972872799483e-1 4.865881391254e-2 3.591211406007e-2 3.469163503914e-3 3.242942314769e-2 4.522998493692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998068739052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793040535310e-1 5.170423647154e-1 4.441482143484e-1 7.626396554268e-1 4.486319660541e-1 5.006875068073e-1 1.767921205076e-1 5.049317456534e-1 4.675561570301e-2 3.284859728024e-2 2.757763314030e-3 3.412168344956e-2 4.740745226131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000196860792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761457717103e-1 5.194772187584e-1 4.424876313343e-1 7.567640337364e-1 4.520532830233e-1 5.056440526492e-1 1.776172187085e-1 5.041002999932e-1 4.665658938376e-2 3.493812895656e-2 2.162333390221e-3 3.392951675615e-2 4.822078239211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995896571117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810192853921e-1 5.170695728076e-1 4.515208418655e-1 7.598492304786e-1 4.382643052017e-1 5.015860829044e-1 1.743089340695e-1 5.077298265784e-1 4.769859751159e-2 3.514023613677e-2 2.084133894916e-3 3.297183963401e-2 4.665368464179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002264374089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812360689367e-1 5.157886260276e-1 4.483642020251e-1 7.675541382974e-1 4.471604900346e-1 4.983087278026e-1 1.728396340549e-1 5.056102894844e-1 4.643070173541e-2 3.555008398223e-2 2.114479091865e-3 3.348969641630e-2 4.781723619940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997549531665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841736664914e-1 5.152286654867e-1 4.489562267431e-1 7.650066891511e-1 4.489057898247e-1 5.076513934389e-1 1.672314816169e-1 4.962839362874e-1 4.846747086027e-2 3.579115644164e-2 1.964078335590e-3 3.248354627042e-2 4.540543071702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000689814022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842013748973e-1 5.147679189182e-1 4.441346810553e-1 7.693147925624e-1 4.523037499647e-1 5.099170587264e-1 1.680313958704e-1 4.942985452402e-1 4.882049929268e-2 3.587857038061e-2 1.695490908304e-3 3.190475427233e-2 4.542098193315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991633692260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787188129235e-1 5.175948006251e-1 4.499538333180e-1 7.491665620554e-1 4.447996582503e-1 5.046123721686e-1 1.848682333604e-1 4.967342034435e-1 4.892902344710e-2 3.572792624185e-2 2.958918717718e-3 3.181247698442e-2 4.575687072468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013881842266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898357955454e-1 5.111430355428e-1 4.747050164981e-1 7.509409755274e-1 4.412293249978e-1 4.696422602563e-1 1.922463395509e-1 5.220055669987e-1 4.587641795164e-2 2.532206129240e-2 6.763856113450e-3 3.562012779600e-2 4.855106419497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998150907159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780021095810e-1 5.181045923949e-1 4.444688535481e-1 7.613961339644e-1 4.454831942052e-1 5.031494908434e-1 1.751963241810e-1 5.063018071693e-1 4.728725734534e-2 3.333844768783e-2 1.933989815545e-3 3.599242679059e-2 4.749627963262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993958842199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792804532030e-1 5.189136446871e-1 4.496901924594e-1 7.458636176952e-1 4.449121098951e-1 4.989461279679e-1 1.832521278721e-1 5.089766329198e-1 4.699958117948e-2 3.244229948551e-2 3.920609603921e-3 3.331249271175e-2 4.744895251869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016081266792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991160463057e-1 5.050596175511e-1 4.933114475310e-1 7.449639481258e-1 4.480269266220e-1 4.527170430334e-1 1.970660168226e-1 5.146378805743e-1 4.526851070105e-2 2.498662035896e-2 8.544633919802e-3 3.483113647288e-2 4.755143877325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995383843620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768271915352e-1 5.188899988361e-1 4.475791828674e-1 7.472335676720e-1 4.406763167601e-1 5.075565385959e-1 1.863571439954e-1 5.033970705805e-1 4.874599462735e-2 3.614519844860e-2 3.267634541445e-3 3.276986033603e-2 4.593814482367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991767453413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752982016469e-1 5.215619078944e-1 4.415018317195e-1 7.494759054119e-1 4.442994928223e-1 5.053173427581e-1 1.789372280166e-1 5.107743576662e-1 4.770926215574e-2 3.263808025509e-2 2.562806245763e-3 3.382672146159e-2 4.786431535893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998857381406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746018728387e-1 5.202413645964e-1 4.513111988549e-1 7.494678596704e-1 4.395216497876e-1 5.003854490533e-1 1.808946961399e-1 5.135621648934e-1 4.713844973845e-2 3.218980200534e-2 2.864160919425e-3 3.884149997009e-2 4.783721293779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025392862907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036766883381e-1 5.013394196281e-1 4.775077805685e-1 7.746766667824e-1 4.510354176672e-1 4.666525438189e-1 1.787252826937e-1 5.094750060868e-1 4.594808758027e-2 2.657995093946e-2 6.444000788399e-3 3.542929736631e-2 4.790272064870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998105216914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757404346801e-1 5.194576764246e-1 4.431830270584e-1 7.556708282876e-1 4.437999303380e-1 5.071979135745e-1 1.805028836390e-1 5.082824314562e-1 4.725991302207e-2 3.453908594602e-2 2.034964072175e-3 3.271868637024e-2 4.771744204496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994467099693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819512436583e-1 5.168021373517e-1 4.461944102484e-1 7.604047139271e-1 4.450679106116e-1 5.037819791726e-1 1.744762647709e-1 5.034097753929e-1 4.776214139339e-2 3.341341806127e-2 2.503612650179e-3 3.210180310990e-2 4.659768934429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003348999897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835490801382e-1 5.151992151677e-1 4.536197353114e-1 7.531218676993e-1 4.455450592066e-1 5.011904580531e-1 1.777946575608e-1 5.049635165851e-1 4.813933570656e-2 3.309037163228e-2 3.156198850758e-3 3.738537962339e-2 4.659412436206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022449547833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032674463886e-1 5.033537917461e-1 4.826145978780e-1 7.579393294196e-1 4.528428294196e-1 4.630926410057e-1 1.876425875086e-1 5.105520756659e-1 4.542442885181e-2 2.544338614202e-2 7.453626661145e-3 3.498689889752e-2 4.783590824851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996853957935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798518159660e-1 5.172502580655e-1 4.490737801455e-1 7.547531052629e-1 4.451007711313e-1 5.052843953064e-1 1.788766883379e-1 5.017150480646e-1 4.835417410046e-2 3.505225886786e-2 2.947058219136e-3 3.235990604271e-2 4.623469842419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993370818307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821153956154e-1 5.174189663544e-1 4.450655728825e-1 7.611565832762e-1 4.487771290427e-1 5.020183039141e-1 1.704544722811e-1 5.045907520426e-1 4.685100262322e-2 3.280460324079e-2 1.975608156511e-3 3.251148955769e-2 4.763093931996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993800089991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781928589824e-1 5.188497788325e-1 4.506327343502e-1 7.530182257738e-1 4.448877326317e-1 4.967402265871e-1 1.801101554558e-1 5.072185147267e-1 4.718074998304e-2 3.231026518949e-2 3.597775034953e-3 3.401908158225e-2 4.704199086085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995784422915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766035245339e-1 5.180658536550e-1 4.581471612258e-1 7.468312573703e-1 4.437156728111e-1 4.963803590209e-1 1.893904769930e-1 4.995972500071e-1 4.840147406183e-2 3.527707653329e-2 4.899153228988e-3 3.313495158671e-2 4.534021188724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011446656776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899953160685e-1 5.112077155993e-1 4.720847364411e-1 7.586937950478e-1 4.443903447697e-1 4.692932925993e-1 1.860096713180e-1 5.185285367660e-1 4.570177959689e-2 2.583979455051e-2 6.399660024210e-3 3.477705164663e-2 4.852496234788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996519431034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772907251289e-1 5.188661447863e-1 4.429577515165e-1 7.527045746005e-1 4.502633607295e-1 5.085740458346e-1 1.788022106997e-1 5.014835237346e-1 4.802323027741e-2 3.453347293570e-2 2.717732588147e-3 3.392281890033e-2 4.637983930150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997664209604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797760575382e-1 5.177117721764e-1 4.461050178672e-1 7.666021176281e-1 4.489600727155e-1 5.056442881004e-1 1.707683397625e-1 4.996701107620e-1 4.828136559197e-2 3.383065958487e-2 1.942854777798e-3 3.196448306393e-2 4.640707003466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001184678557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763963518586e-1 5.192424033330e-1 4.518190630023e-1 7.577426149827e-1 4.456553533232e-1 4.949124866113e-1 1.813188026373e-1 5.066715983969e-1 4.623056160147e-2 3.566263395617e-2 3.090191115232e-3 3.431329494748e-2 4.812932279112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002072741743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825992295623e-1 5.155301486565e-1 4.471646468492e-1 7.601775198116e-1 4.511595795613e-1 4.973336452032e-1 1.758788023248e-1 5.053485536435e-1 4.638659993300e-2 3.355748036445e-2 2.642004264348e-3 3.633886339019e-2 4.795566817856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994193447907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756784698499e-1 5.198532298598e-1 4.428246577953e-1 7.506952546424e-1 4.379304121020e-1 5.095972492161e-1 1.806223829290e-1 5.091191336595e-1 4.838738990397e-2 3.426018690010e-2 2.357613692861e-3 3.603613400535e-2 4.683133335067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015721298659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966088497233e-1 5.083833281900e-1 4.398498811390e-1 7.571306062537e-1 4.763132305827e-1 5.119258805890e-1 1.865958569189e-1 4.771105792515e-1 4.788743335677e-2 3.418034831204e-2 5.930633130158e-3 2.679396133283e-2 4.701070987950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983157549148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899706379748e-1 5.864433231360e-1 3.853789995935e-1 5.798751218412e-1 3.982716501624e-1 5.484880585159e-1 2.964991631814e-1 5.164443928676e-1 5.041803124083e-2 6.131829281572e-2 6.275823205478e-2 5.389450693024e-2 5.339713883397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016487691424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898705103171e-1 5.115175440474e-1 4.733448029936e-1 7.558237505082e-1 4.449507469247e-1 4.721945443122e-1 1.874635202734e-1 5.165023696000e-1 4.586411209517e-2 2.524627112105e-2 6.199992915748e-3 3.890899140198e-2 4.860053491305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016245459384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888684386817e-1 5.133977108964e-1 4.758493593712e-1 7.626297772224e-1 4.343687119376e-1 4.718869162466e-1 1.768952596915e-1 5.266206033476e-1 4.656942355204e-2 2.589174665781e-2 4.615846840671e-3 3.933998423021e-2 4.931168070847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979561947077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908221721726e-1 5.865480236115e-1 3.870751117867e-1 5.809754299189e-1 3.878348705703e-1 5.481917449323e-1 2.945975750099e-1 5.221569600109e-1 5.115533495671e-2 5.960872267146e-2 6.275968807217e-2 5.459740717781e-2 5.323890618583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015317809807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944474107753e-1 5.081523287039e-1 4.389860233750e-1 7.575535053252e-1 4.718484198884e-1 5.124802809664e-1 1.887035238295e-1 4.819218761812e-1 4.727460155110e-2 3.376039788352e-2 5.867742015683e-3 2.707927245399e-2 4.724242685742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011765573025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907740287880e-1 5.095763551948e-1 4.562282162792e-1 7.607209562519e-1 4.470898973538e-1 5.046298693643e-1 1.850519207752e-1 4.951651720754e-1 4.896661271524e-2 3.180747999043e-2 6.068897739891e-3 2.935683693996e-2 4.632932955746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995964826229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752735126906e-1 5.204708545973e-1 4.366414013718e-1 7.527514966875e-1 4.519575462040e-1 5.080160632404e-1 1.769967962957e-1 5.083584348033e-1 4.623335861639e-2 3.386643656597e-2 2.283068862012e-3 3.404101509439e-2 4.907484119915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995269450053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765675981828e-1 5.190759431607e-1 4.364667996289e-1 7.573364622145e-1 4.553567861714e-1 5.076289185696e-1 1.757835519128e-1 5.030506062381e-1 4.598518018301e-2 3.388705937814e-2 2.654353093543e-3 3.290808755212e-2 4.856810376763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017121071043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963919404146e-1 5.092571771137e-1 4.620027050771e-1 7.543762282920e-1 4.489907271255e-1 5.107265075393e-1 1.821008967737e-1 4.894333980367e-1 5.023185106882e-2 3.469037927900e-2 4.801037598729e-3 2.827770027799e-2 4.584052244554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037584984202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.084805655931e-1 5.057191473185e-1 4.679474406973e-1 7.651852957676e-1 4.947726761487e-1 4.992860107174e-1 1.788478221676e-1 4.558682108394e-1 4.905348858433e-2 2.996438235874e-2 1.125471103777e-2 2.500732786262e-2 4.619790510914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976853284541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879022525656e-1 5.899002267172e-1 3.904999272161e-1 5.654215786697e-1 3.973255726349e-1 5.202183040477e-1 2.884015388395e-1 5.576868059753e-1 5.280380606929e-2 5.067630235669e-2 6.443748251673e-2 6.262395045489e-2 4.895553647736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994725716781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954037840004e-1 5.855798126576e-1 3.920408949951e-1 5.861619430178e-1 4.000884320238e-1 5.107321817027e-1 2.935105807289e-1 5.468830237608e-1 5.709594359135e-2 5.898305581228e-2 5.827108514272e-2 6.147497628583e-2 4.850000306142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025309391981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001531072897e-1 5.073197053241e-1 4.636230714737e-1 7.543778172368e-1 4.597848082350e-1 5.041039461339e-1 1.828951380972e-1 4.876419786731e-1 4.976339694149e-2 3.406659496150e-2 4.780539450730e-3 2.973958211972e-2 4.705970604402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992496406963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003062910372e-1 5.800575990554e-1 3.980238846378e-1 6.005699483148e-1 3.807348123739e-1 5.362976663817e-1 2.937771737995e-1 5.222315635788e-1 5.215051994654e-2 5.758574640682e-2 5.682830234946e-2 5.896198810671e-2 5.497091097441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976515261812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871191739182e-1 5.891928553669e-1 3.880560030677e-1 5.500049978369e-1 4.134699388402e-1 5.447577572565e-1 3.056747372518e-1 5.141590298855e-1 4.713191656210e-2 6.267731993210e-2 6.896653550068e-2 5.216597907791e-2 5.313901731509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021324447637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010261276883e-1 5.047608363651e-1 4.705855406967e-1 7.617792460325e-1 4.523703599517e-1 4.738887330616e-1 1.840714200249e-1 5.099064775057e-1 4.608375234645e-2 2.620273492448e-2 6.199642093019e-3 3.555378678856e-2 4.889579015832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993286273605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777367184688e-1 5.180872554153e-1 4.558036767171e-1 7.527814178994e-1 4.420978823961e-1 4.945534510730e-1 1.815864339637e-1 5.057347357969e-1 4.759904213361e-2 3.078306668768e-2 3.697245733840e-3 3.629635605201e-2 4.652899126723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979310452519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873138035639e-1 5.902256490818e-1 3.821632309852e-1 5.659658357730e-1 4.144853418156e-1 5.489817070459e-1 2.914856898619e-1 5.186616775464e-1 4.727327726075e-2 6.187293948726e-2 6.603770258813e-2 5.073177893656e-2 5.411181857290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996010828252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016067330367e-1 5.806395102076e-1 4.005373222301e-1 5.941925658190e-1 3.921871670333e-1 5.336323472488e-1 2.940589978782e-1 5.179935747812e-1 5.130226884225e-2 5.760710523338e-2 5.938423960347e-2 5.860245726518e-2 5.426653907246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019063221047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001642835392e-1 5.045852367066e-1 4.945990980951e-1 7.495698555027e-1 4.494465820116e-1 4.499762527509e-1 1.945949989145e-1 5.153104147606e-1 4.506045478488e-2 2.421940596140e-2 8.243102930236e-3 3.573654578121e-2 4.755698930815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995621746157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858493505038e-1 5.154576022204e-1 4.506808642891e-1 7.545539127324e-1 4.495200342078e-1 4.956631513085e-1 1.775772771505e-1 5.034255336129e-1 4.690302891092e-2 3.186111837200e-2 3.520215948176e-3 3.353748524832e-2 4.707217165194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974665486361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842012291126e-1 5.918991242804e-1 3.954707922320e-1 5.640023355223e-1 3.940579423189e-1 5.429888582028e-1 2.964573521264e-1 5.265101693034e-1 4.821317683328e-2 5.886981214136e-2 6.617907405581e-2 5.310922339557e-2 5.270639683642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029552604305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018867694537e-1 5.089214404569e-1 4.414942184926e-1 7.658443599864e-1 5.099284893930e-1 5.142308913813e-1 1.778750549332e-1 4.494570812961e-1 4.854278485646e-2 3.142112803302e-2 1.046255826455e-2 2.352049901423e-2 4.596732874373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993821431061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789766928923e-1 5.173286037550e-1 4.556399382130e-1 7.434041639167e-1 4.398277461245e-1 5.048835489168e-1 1.887382784146e-1 4.986726649467e-1 4.960024110747e-2 3.548031704195e-2 3.511831690061e-3 3.254689476333e-2 4.521050927816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990290075930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759135931969e-1 5.199354366517e-1 4.477235811019e-1 7.507932718397e-1 4.429202757486e-1 5.039777047685e-1 1.791116581068e-1 5.059253905368e-1 4.771755376475e-2 3.328476688865e-2 3.178934835100e-3 3.326307840267e-2 4.654483008746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034451950490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148742365991e-1 4.986105295429e-1 4.642546854799e-1 7.538954665207e-1 4.797266656475e-1 4.984755462729e-1 1.959931106814e-1 4.682254437090e-1 4.855128148295e-2 2.813330309759e-2 1.147740928766e-2 2.702499239187e-2 4.520927977643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984439697133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819270202124e-1 5.890289800109e-1 3.946863222184e-1 5.801774582229e-1 3.916072102527e-1 5.376551281405e-1 3.044065970837e-1 5.163077984549e-1 5.064497860058e-2 6.173092049723e-2 6.074144527873e-2 5.963885229977e-2 5.588698586016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021245980093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026351445932e-1 5.044583696267e-1 4.769417138608e-1 7.535357234074e-1 4.548904649018e-1 4.671174463434e-1 1.897919721411e-1 5.094646750352e-1 4.567276803232e-2 2.586525651143e-2 6.800699357604e-3 3.561053389569e-2 4.846121238653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018303410592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969097626476e-1 5.063287872257e-1 4.675551887458e-1 7.543446696802e-1 4.488899550420e-1 4.918795230635e-1 1.943685003722e-1 4.954934064069e-1 4.813775759753e-2 3.064250531923e-2 6.731276921971e-3 3.113646136936e-2 4.588561619989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011705815225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912213414084e-1 5.097925892759e-1 4.585744761819e-1 7.543923746387e-1 4.479735814812e-1 4.969422467882e-1 1.935445853146e-1 4.958234162439e-1 4.801421808254e-2 3.106303900023e-2 6.921984802523e-3 3.113774007990e-2 4.630422192688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991066031988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938707770762e-1 5.824994758428e-1 3.907573084214e-1 5.913421307971e-1 3.955595334006e-1 4.853710882703e-1 2.966197722938e-1 5.670541845017e-1 5.461117638922e-2 5.251228001288e-2 6.362600040451e-2 6.531337327985e-2 5.192893129813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993396587464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039887350166e-1 5.786355435369e-1 3.999805000015e-1 5.916474585293e-1 4.029560862968e-1 4.779908570063e-1 2.970671883386e-1 5.565865984301e-1 5.443726348777e-2 5.136770411117e-2 6.401578609705e-2 6.431889024756e-2 5.040397636466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008970480621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911880499671e-1 5.108010899975e-1 4.575101550320e-1 7.536211228325e-1 4.447358288345e-1 4.993404197997e-1 1.919457758190e-1 4.955949183404e-1 4.864696277637e-2 3.240342035346e-2 6.203522492864e-3 3.082066762972e-2 4.615854674548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016508408779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889384886829e-1 5.119063193585e-1 4.647091258282e-1 7.590525545057e-1 4.424999873550e-1 4.813874081686e-1 1.835993518558e-1 5.217269580265e-1 4.646628837501e-2 2.641457040180e-2 4.730984099702e-3 3.603268908633e-2 4.904368303527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998371717683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756212722780e-1 5.204412824803e-1 4.332987144466e-1 7.561296798772e-1 4.467150545659e-1 5.110587239066e-1 1.791365594833e-1 5.082829752571e-1 4.716134681433e-2 3.411338769354e-2 2.365076676761e-3 3.546335354649e-2 4.858429065670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994755043769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738456963054e-1 5.213453283484e-1 4.437543259385e-1 7.493833029834e-1 4.420693723554e-1 5.028816766764e-1 1.825396802421e-1 5.112371108972e-1 4.670564316494e-2 3.384229750718e-2 3.248148552804e-3 3.527384006207e-2 4.862862073472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016180174209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927581591212e-1 5.094426373669e-1 4.634620126106e-1 7.627009562939e-1 4.439597210992e-1 4.819189700729e-1 1.810072970946e-1 5.185358813891e-1 4.631471209306e-2 2.685549106093e-2 4.632394553687e-3 3.565295163663e-2 4.893898981653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994669025897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741326233314e-1 5.212674416444e-1 4.453984437556e-1 7.527544193369e-1 4.410982587031e-1 5.091663877511e-1 1.778984541180e-1 5.077810662036e-1 4.829519371309e-2 3.415210336022e-2 2.242153273905e-3 3.348650809900e-2 4.699597260693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992996902455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741220485752e-1 5.207479782553e-1 4.451068449031e-1 7.509185398058e-1 4.357073380280e-1 5.049310088914e-1 1.795406034111e-1 5.165064412287e-1 4.770552633439e-2 3.326042330254e-2 2.383065097351e-3 3.441944625152e-2 4.764763837066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996490716229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787320359319e-1 5.177252640909e-1 4.466853876168e-1 7.623438955344e-1 4.423475286817e-1 5.032773545802e-1 1.734057068880e-1 5.076698108037e-1 4.705683970476e-2 3.307437414146e-2 1.879494504684e-3 3.489824857691e-2 4.739477517380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998346245212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807174383997e-1 5.173012203575e-1 4.453375908449e-1 7.632451255954e-1 4.441838945434e-1 5.054912263211e-1 1.711159352739e-1 5.077062053067e-1 4.685953686838e-2 3.272755259487e-2 1.672356889350e-3 3.423971173609e-2 4.774845048115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020574962726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968266710182e-1 5.076544479128e-1 4.672349385241e-1 7.623309191655e-1 4.509129397569e-1 5.025236164712e-1 1.796853383584e-1 4.889545932800e-1 5.001007092882e-2 3.483461409366e-2 5.011963507668e-3 2.868389562288e-2 4.591095408616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993183598604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733430579440e-1 5.203140784523e-1 4.355853937906e-1 7.524130466560e-1 4.513515434089e-1 5.122891686170e-1 1.819940543741e-1 5.004852921694e-1 4.731730162900e-2 3.566312711767e-2 2.884631316501e-3 3.201593761691e-2 4.752696551184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017595184872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967422262131e-1 5.070322094178e-1 4.542534257899e-1 7.481709888485e-1 4.794173611521e-1 5.066923633007e-1 1.932950872648e-1 4.705199202372e-1 4.743207610132e-2 3.225686822086e-2 7.433361599903e-3 2.824196282717e-2 4.610733389873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999111943644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020534374389e-1 5.795046418264e-1 3.964693602203e-1 6.026989378677e-1 3.919932849883e-1 5.073546160388e-1 2.936541934252e-1 5.430555248043e-1 5.862876301817e-2 6.198979165514e-2 5.607056005637e-2 5.615110782203e-2 4.948772448226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019185774803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916302992939e-1 5.127855522915e-1 4.699024749674e-1 7.515173183996e-1 4.673983646984e-1 4.959720055267e-1 1.878496512464e-1 4.798367966066e-1 4.821784520623e-2 3.337471447315e-2 7.214128245234e-3 2.692706605865e-2 4.655955778889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984292251207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905075107646e-1 5.877371783013e-1 4.142088356431e-1 5.595462897315e-1 3.889816418303e-1 5.047307389414e-1 2.993751685046e-1 5.567732591042e-1 5.226800483592e-2 4.886078056225e-2 6.908258620828e-2 6.550904148993e-2 4.671121528941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995334007350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012675805635e-1 5.797043185115e-1 3.949393067350e-1 6.050180858973e-1 3.901543709632e-1 5.105875940516e-1 2.898944555348e-1 5.442434227432e-1 5.862425726742e-2 6.190334941386e-2 5.466933894333e-2 5.496632003483e-2 4.936160669076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016863211789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969228251476e-1 5.062040928380e-1 4.554786112613e-1 7.502840130281e-1 4.816380263707e-1 5.058084641615e-1 1.930044053791e-1 4.664663357295e-1 4.739430902064e-2 3.290395077165e-2 7.715501195815e-3 2.751560701411e-2 4.552706987068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994623813439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811622546030e-1 5.173760420706e-1 4.497852563556e-1 7.588715782628e-1 4.425871541070e-1 5.015834933583e-1 1.737155138313e-1 5.083315682097e-1 4.730795388419e-2 3.174663010433e-2 2.310368809898e-3 3.252266948761e-2 4.732333035423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991225823013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764826838882e-1 5.193018548035e-1 4.375454528554e-1 7.504285640950e-1 4.474260104114e-1 5.077768664722e-1 1.822945511073e-1 5.058619197043e-1 4.607371334556e-2 3.293994205552e-2 2.960436805068e-3 3.335935589272e-2 4.877447157706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995536544248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789855231902e-1 5.190385207395e-1 4.403132911856e-1 7.499343886095e-1 4.542788356639e-1 5.059558971582e-1 1.802487050467e-1 5.024707618153e-1 4.584508364872e-2 3.339661808452e-2 3.458563106652e-3 3.304025709774e-2 4.857009890154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994244898866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777925667930e-1 5.185973189624e-1 4.489219225674e-1 7.552573577881e-1 4.388765101305e-1 5.072025206995e-1 1.768958715735e-1 5.061155400768e-1 4.820838478131e-2 3.346665731952e-2 2.624181043024e-3 3.348996376700e-2 4.679610336436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994191749631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823402957708e-1 5.167870221692e-1 4.483228661421e-1 7.606322447083e-1 4.454398606459e-1 4.992894452231e-1 1.721288516410e-1 5.076519539174e-1 4.653996167126e-2 3.237542653428e-2 2.134573380695e-3 3.267112609602e-2 4.787812173114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995902411272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813827628902e-1 5.172447483682e-1 4.450875931376e-1 7.600799839892e-1 4.482142322178e-1 5.064956237691e-1 1.726333054394e-1 5.038332007253e-1 4.733616089028e-2 3.214115829657e-2 1.804332929429e-3 3.233214293768e-2 4.731716568142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994795228691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803081689267e-1 5.172135001956e-1 4.502125887403e-1 7.550116073222e-1 4.461951573668e-1 5.012551464514e-1 1.787722950055e-1 5.024732829647e-1 4.760307814725e-2 3.232760967204e-2 3.018250292840e-3 3.373545000083e-2 4.666909360494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019111424816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002271209263e-1 5.059464482834e-1 4.798233979601e-1 7.527745358222e-1 4.492000625145e-1 4.656670495931e-1 1.881560681719e-1 5.151211360172e-1 4.540883502122e-2 2.501658044260e-2 6.419320367953e-3 3.663976461615e-2 4.871110507968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996828632518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755495434786e-1 5.199436401530e-1 4.424494077237e-1 7.536621544615e-1 4.467721478009e-1 5.084563490486e-1 1.798989926596e-1 5.048178958692e-1 4.833878405852e-2 3.382477770173e-2 2.598573782667e-3 3.382502127127e-2 4.669134450861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994812231136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789884805996e-1 5.180265777193e-1 4.498374806453e-1 7.557499072691e-1 4.412617342707e-1 5.026298567531e-1 1.785568760288e-1 5.055376576803e-1 4.793290233251e-2 3.347762584910e-2 2.908999458641e-3 3.329107411546e-2 4.661305841464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019884683574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972715773814e-1 5.077280444678e-1 4.520147125763e-1 7.527071242504e-1 4.779372526355e-1 5.015349090486e-1 1.889358737863e-1 4.792766223043e-1 4.718748249390e-2 3.301248868631e-2 6.440909494789e-3 2.879491381010e-2 4.704277263885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994183340485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952610120668e-1 5.842317911441e-1 3.915246449896e-1 5.920246859236e-1 4.066658469923e-1 5.352773013635e-1 2.931042621968e-1 5.119690662530e-1 4.963315095520e-2 6.314581210928e-2 5.700391391143e-2 5.767287773364e-2 5.666897484562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997006927872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744061415233e-1 5.205928864475e-1 4.493131976326e-1 7.575934344944e-1 4.413868067623e-1 4.995449346269e-1 1.803893383673e-1 5.071509456100e-1 4.766625730811e-2 3.419695967903e-2 2.259175469292e-3 3.523895078205e-2 4.726789916961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008504480453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859436067398e-1 5.151946495866e-1 4.745283753804e-1 7.529221766979e-1 4.414824488808e-1 4.683995477769e-1 1.860019482006e-1 5.220143553670e-1 4.577222141969e-2 2.500530077046e-2 6.501503275573e-3 3.575245301035e-2 4.898589334729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971171713804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946949842886e-1 5.882207446200e-1 3.985342006835e-1 5.710542295578e-1 3.876981902608e-1 5.459817873202e-1 2.830445842878e-1 5.256532485043e-1 5.016720816027e-2 5.524723783171e-2 6.490683808562e-2 5.585235424762e-2 5.011610595599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037050071258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168558362356e-1 4.968963978483e-1 4.729585984601e-1 7.738795721539e-1 4.722383032195e-1 4.702311224306e-1 1.799519534445e-1 4.938941287403e-1 4.631401582814e-2 2.679619445200e-2 9.189263195166e-3 2.945962883256e-2 4.838505641777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021151625074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944579028485e-1 5.097150687842e-1 4.482237668888e-1 7.692361038805e-1 4.701640032500e-1 5.004583848919e-1 1.752315853644e-1 4.882022325761e-1 4.717350042877e-2 3.654210311923e-2 4.893655886466e-3 2.880033880507e-2 4.805297834989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006694104037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798804323640e-1 5.154026309572e-1 4.430093095682e-1 7.699718250697e-1 4.514073174241e-1 5.030945757424e-1 1.753291095524e-1 5.019405058725e-1 4.662093140657e-2 3.453645530017e-2 1.750346002770e-3 3.591653503780e-2 4.783412973940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999838085316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778480744516e-1 5.176202654393e-1 4.467313719696e-1 7.518024735668e-1 4.521867572506e-1 5.001709943467e-1 1.832171318719e-1 5.018767659911e-1 4.694882108971e-2 3.517687720261e-2 2.883227352392e-3 3.593117963812e-2 4.744414514566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993829883005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770268657882e-1 5.197452300240e-1 4.457020208555e-1 7.512553077781e-1 4.432610700176e-1 5.097815665551e-1 1.795713885795e-1 5.014936680824e-1 4.914294550667e-2 3.378778466764e-2 2.490646203783e-3 3.441404584216e-2 4.615734310426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980434584644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883394692192e-1 5.871991518695e-1 3.857322613217e-1 5.889875522454e-1 3.903510477516e-1 5.482545489159e-1 2.882344104780e-1 5.234311151017e-1 5.042606598702e-2 6.078815184302e-2 5.833113599198e-2 5.588911683704e-2 5.447055708161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984600507989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911145541273e-1 5.876654208054e-1 3.869996865753e-1 5.801797058302e-1 3.925370491415e-1 5.495089158317e-1 2.910098032799e-1 5.222252645523e-1 5.052063467891e-2 5.989432459365e-2 6.500819922734e-2 5.588503363699e-2 5.205191570803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013634033733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924229901230e-1 5.117366439763e-1 4.710607560197e-1 7.615155526626e-1 4.437470220260e-1 4.721241665851e-1 1.797371356295e-1 5.203911905918e-1 4.632532143576e-2 2.528755356884e-2 5.200368378076e-3 3.519009708259e-2 4.889523565414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996873412505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781562181727e-1 5.182294391379e-1 4.467722415576e-1 7.542226354822e-1 4.455718118382e-1 5.059322260642e-1 1.786374314972e-1 5.049462138070e-1 4.799179589603e-2 3.342038710361e-2 2.449714390220e-3 3.383289807337e-2 4.671039948453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997210505353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791719111493e-1 5.181054655968e-1 4.410718874579e-1 7.586756710987e-1 4.442550947569e-1 5.081118945574e-1 1.756173510749e-1 5.086138279409e-1 4.716610319096e-2 3.303644386280e-2 1.845266410219e-3 3.352505708873e-2 4.801453116754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012884395171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914809317960e-1 5.106394023941e-1 4.411299943421e-1 7.566306737330e-1 4.700866866240e-1 5.138565381123e-1 1.832775957952e-1 4.842842927460e-1 4.798764052284e-2 3.347109620822e-2 5.139231281887e-3 2.793083946568e-2 4.696947214974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994853765676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786167405016e-1 5.187565804630e-1 4.480903207033e-1 7.542214247100e-1 4.417176286139e-1 5.089839510128e-1 1.764616461097e-1 5.034833321024e-1 4.861947252668e-2 3.382922184771e-2 2.551344004898e-3 3.320094533017e-2 4.632115775032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993815051706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802329480002e-1 5.182608180748e-1 4.397343469065e-1 7.513664589625e-1 4.502734760352e-1 5.056679681385e-1 1.788105199552e-1 5.054279127506e-1 4.583862317121e-2 3.327718305746e-2 3.079859600375e-3 3.297208530794e-2 4.887285174507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978787435692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923723541693e-1 5.857032942013e-1 4.228039450930e-1 5.608152598356e-1 3.899635318191e-1 4.966987756642e-1 2.952110733657e-1 5.575611841790e-1 5.155561999668e-2 4.682250612146e-2 6.876861766994e-2 6.341403906283e-2 4.709723451387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017073944537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938472344030e-1 5.104734240502e-1 4.617611282149e-1 7.522116156530e-1 4.650344178226e-1 5.013503057446e-1 1.870141376940e-1 4.836295232128e-1 4.758919928250e-2 3.217700820101e-2 7.013645137826e-3 2.832051490075e-2 4.665179021950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998288587894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748555879155e-1 5.201071597400e-1 4.440908155090e-1 7.588343194118e-1 4.435128760378e-1 5.075987252629e-1 1.760574385992e-1 5.087140028539e-1 4.772089700092e-2 3.478405374192e-2 1.726088349310e-3 3.268579689756e-2 4.760082657456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001459331570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797587385494e-1 5.163376156933e-1 4.481298207625e-1 7.638732214140e-1 4.422545199326e-1 5.052855333206e-1 1.764409483364e-1 5.044816148471e-1 4.815926048451e-2 3.539145196209e-2 2.107954760501e-3 3.292181307645e-2 4.631683843072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996553058535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765475919416e-1 5.188708744337e-1 4.384297740900e-1 7.544664176460e-1 4.507474647802e-1 5.116940343521e-1 1.795939638416e-1 5.001017062771e-1 4.763976700955e-2 3.598287170747e-2 2.696194178167e-3 3.265493235308e-2 4.712746592435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018153528762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955185594659e-1 5.071065215738e-1 4.640209666166e-1 7.669960248560e-1 4.486910647235e-1 5.029861536551e-1 1.798290836184e-1 4.894982706790e-1 4.945794765677e-2 3.347714437674e-2 5.612896181121e-3 2.933412029069e-2 4.562477506829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002573153235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826958396016e-1 5.161173840541e-1 4.511537254253e-1 7.617438624266e-1 4.403195572405e-1 5.075298709460e-1 1.734087252962e-1 5.034828360284e-1 4.929476920474e-2 3.651478998645e-2 1.912416738038e-3 3.292645915361e-2 4.547291713329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998438235052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753388473704e-1 5.198417490913e-1 4.460397938411e-1 7.597140000871e-1 4.476376990337e-1 5.031376343247e-1 1.741713227126e-1 5.071808352330e-1 4.711325226518e-2 3.589609353393e-2 1.815118919771e-3 3.276720686770e-2 4.778468177170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014158155023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933060592590e-1 5.099891656495e-1 4.442468526974e-1 7.529097723835e-1 4.754769828572e-1 5.103842304663e-1 1.854439921843e-1 4.802107783286e-1 4.770355077811e-2 3.370530481345e-2 6.055043918751e-3 2.765018962162e-2 4.707623206520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998344889222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804623734015e-1 5.172841802977e-1 4.403871043756e-1 7.604116336723e-1 4.456785531136e-1 5.072316011373e-1 1.746814270764e-1 5.081353225920e-1 4.675572624747e-2 3.350511741908e-2 1.822611533568e-3 3.369625725906e-2 4.829298109613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298278902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806242259548e-1 5.169665449978e-1 4.430845167424e-1 7.617782602395e-1 4.462603157261e-1 5.050885057765e-1 1.728333572619e-1 5.076308024236e-1 4.691461698417e-2 3.331811267312e-2 1.733763322535e-3 3.330501194281e-2 4.776024485692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999031689180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792016863206e-1 5.176540925527e-1 4.440795662513e-1 7.585503025433e-1 4.414432202491e-1 5.071221434357e-1 1.771591738728e-1 5.097342671083e-1 4.788249489928e-2 3.266269087642e-2 2.051831144562e-3 3.431826209971e-2 4.717195782577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989585141909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906505583464e-1 5.863243150948e-1 3.998994115511e-1 5.897495227118e-1 3.868755022666e-1 5.377991935705e-1 2.925297077195e-1 5.220455193657e-1 5.094097777364e-2 5.946382043091e-2 5.979347104266e-2 5.961226429386e-2 5.390087774131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973398476572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909590583448e-1 5.865332549991e-1 3.828959434753e-1 5.769856187506e-1 4.022731890420e-1 5.508024146456e-1 2.875368170852e-1 5.195752258489e-1 4.852376337020e-2 6.046481914269e-2 6.319148173864e-2 5.118051085773e-2 5.247637927145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016158569159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922124383575e-1 5.093773092295e-1 4.630166278322e-1 7.635587877838e-1 4.464818003267e-1 4.805695394154e-1 1.807312843184e-1 5.186200590727e-1 4.655225213483e-2 2.671532603140e-2 4.609296966585e-3 3.450235755871e-2 4.921149013130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995184418498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751372967309e-1 5.200759093703e-1 4.495145812911e-1 7.535602385445e-1 4.404100810496e-1 5.013573104229e-1 1.781564127239e-1 5.101768813436e-1 4.761729676084e-2 3.499710159243e-2 2.240367472588e-3 3.475741388807e-2 4.718352730759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023068919325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016580464171e-1 5.053818266254e-1 4.603402498098e-1 7.667162272953e-1 4.577251405022e-1 4.811594611920e-1 1.749891415439e-1 5.112145799142e-1 4.634308816254e-2 2.725828816958e-2 3.392898459431e-3 3.673569294630e-2 5.015427828712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014842970990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991256765531e-1 5.075713111381e-1 4.412947252773e-1 7.625106797280e-1 4.693791565355e-1 5.113500660617e-1 1.766417322263e-1 4.848333898541e-1 4.850610045152e-2 3.343898979314e-2 3.990975134753e-3 2.909044318267e-2 4.710972505377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998346880262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768221613146e-1 5.185187685705e-1 4.489146843948e-1 7.605210694988e-1 4.386132776160e-1 5.058359417266e-1 1.780943509100e-1 5.067120704487e-1 4.843031653523e-2 3.403999490738e-2 2.368241890303e-3 3.312169134721e-2 4.635431110218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998880548092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767218452155e-1 5.189222764797e-1 4.398847743947e-1 7.606629873199e-1 4.487802630537e-1 5.068132474372e-1 1.742118325558e-1 5.085094556691e-1 4.694193576617e-2 3.478428332702e-2 1.762582849042e-3 3.278557854254e-2 4.809948548145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982180762434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856524147222e-1 5.877825998745e-1 4.012001511766e-1 5.848108364077e-1 3.863918337834e-1 5.359370964933e-1 2.964836967858e-1 5.207708497869e-1 5.105067625775e-2 5.960534045820e-2 5.996497398552e-2 5.887080204429e-2 5.365949065729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012778185098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951612233914e-1 5.088898183949e-1 4.481684142366e-1 7.539353110620e-1 4.667994737002e-1 5.049718212958e-1 1.836792832442e-1 4.884419768056e-1 4.746513748121e-2 3.277053184853e-2 5.136570656314e-3 2.978594276485e-2 4.757268021616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992367857841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760825602578e-1 5.201383362097e-1 4.418561204354e-1 7.526942752725e-1 4.439909934088e-1 5.082083680044e-1 1.796218547839e-1 5.063836746584e-1 4.793109700841e-2 3.315346536642e-2 2.627158625826e-3 3.272788833169e-2 4.695206547801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992736921932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765009100611e-1 5.189802186481e-1 4.500630319080e-1 7.534085665345e-1 4.372730118463e-1 5.017505625181e-1 1.803656310789e-1 5.112968745895e-1 4.778420447696e-2 3.229709135361e-2 2.760369492550e-3 3.343882639857e-2 4.681762302544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015863003910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963586345179e-1 5.081423633842e-1 4.447862559570e-1 7.519455902765e-1 4.754148057391e-1 5.089974075204e-1 1.879045787930e-1 4.807132922153e-1 4.736958721395e-2 3.349200581251e-2 6.581532965835e-3 2.712933719127e-2 4.702761232277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977398019180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872706381469e-1 5.876319495206e-1 3.840154947100e-1 5.719850149556e-1 4.043182940055e-1 5.484770375129e-1 2.964186589194e-1 5.171312564371e-1 4.880176386041e-2 6.114748498964e-2 6.542617510668e-2 5.274074646879e-2 5.203350454605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015564216029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932612158753e-1 5.099593019654e-1 4.673305559110e-1 7.592642130744e-1 4.453740795078e-1 4.787708716917e-1 1.800453716468e-1 5.194557932855e-1 4.652080465587e-2 2.625661155159e-2 4.952039242267e-3 3.554759119929e-2 4.882576642178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997015460858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785613910963e-1 5.186267090329e-1 4.443069853918e-1 7.559777152941e-1 4.408574705558e-1 5.069119127960e-1 1.788096211975e-1 5.066231915091e-1 4.823726578363e-2 3.353337931723e-2 2.473409004029e-3 3.499233557236e-2 4.710407430735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994278014258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765519618876e-1 5.194452422428e-1 4.428097849795e-1 7.574974957820e-1 4.437621894136e-1 5.102153527710e-1 1.743803800898e-1 5.076204234575e-1 4.770841003679e-2 3.253625282659e-2 1.819249495786e-3 3.267738620536e-2 4.725388506962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998465113788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799829248898e-1 5.171847754785e-1 4.456643442149e-1 7.583858042338e-1 4.439879927620e-1 5.039175141621e-1 1.779787347337e-1 5.075325932010e-1 4.694867450757e-2 3.300686045834e-2 2.480254400636e-3 3.358779439631e-2 4.780684634909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000339426468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792777127711e-1 5.171878607488e-1 4.527995022341e-1 7.557727522872e-1 4.422515485315e-1 4.986635523307e-1 1.796430030620e-1 5.087650328330e-1 4.748366855920e-2 3.315675940797e-2 3.020600619539e-3 3.510928097739e-2 4.720815210576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018150563795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972665013071e-1 5.073500386913e-1 4.783732043742e-1 7.548699262687e-1 4.476122691266e-1 4.673381667390e-1 1.853062374813e-1 5.183457590501e-1 4.558801044238e-2 2.543333735312e-2 6.205410906762e-3 3.593413294839e-2 4.852756910629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994336694558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798369421738e-1 5.183810018899e-1 4.394267487574e-1 7.511695936449e-1 4.481086737321e-1 5.060669073964e-1 1.786825949236e-1 5.074499686351e-1 4.636073132428e-2 3.309410532338e-2 2.802225485027e-3 3.407259311239e-2 4.888460816006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994892903058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786558654910e-1 5.184571890073e-1 4.451643655001e-1 7.586434692092e-1 4.425019353593e-1 5.087574587574e-1 1.727477713712e-1 5.077710261097e-1 4.803136462053e-2 3.254829903170e-2 1.840192348293e-3 3.289107474583e-2 4.688289150672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998749253793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811985221723e-1 5.162358748450e-1 4.517719344123e-1 7.601671682062e-1 4.454497691844e-1 5.020919355164e-1 1.757741905898e-1 5.025612428698e-1 4.786134801344e-2 3.240911969743e-2 2.536067951996e-3 3.426330052724e-2 4.642877980697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997198886243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813624104571e-1 5.170241172631e-1 4.433158884803e-1 7.612755060209e-1 4.449771290398e-1 5.054662396834e-1 1.736168476073e-1 5.077431622924e-1 4.732408058186e-2 3.231437748733e-2 2.348837678138e-3 3.305027886164e-2 4.738001078921e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992207260451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204623475599e0 4.063630410696e-1 1.167003272001e0 1.138524359570e0 1.872055804321e0 1.467921078412e-1 7.671272420002e-2 -6.799752400317e-2 5.235743182666e-3 1.699302283585e-2 1.267621875548e-2 9.641918774007e-3 3.583096305375e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991128857377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209553656810e0 4.033745500524e-1 1.692487206579e0 1.130802219929e0 1.357249169445e0 -1.358299411032e-2 7.421064356200e-2 8.970594429316e-2 3.901046344213e-3 1.131254425672e-2 1.263456879833e-2 1.480025627511e-2 4.680045142460e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985608550065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205230122284e0 4.063651812116e-1 1.694931637961e0 1.126865388913e0 1.350839983535e0 -1.260563942794e-2 7.457801225823e-2 9.206187285236e-2 3.804902348396e-3 1.138847834851e-2 1.272030028494e-2 1.492095046921e-2 4.507359025974e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989065884875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199910045947e0 4.087119040691e-1 1.162447117551e0 1.141158450840e0 1.867892452894e0 1.467475543365e-1 7.959115960317e-2 -6.594439412399e-2 5.351590857116e-3 1.726485893681e-2 1.255013333026e-2 9.819431319162e-3 3.565579315127e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997664254640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229394464049e0 3.927966062482e-1 1.691513198820e0 1.142754676941e0 1.351523430229e0 -1.498505465085e-2 7.220158259325e-2 8.562721371004e-2 4.027529805171e-3 1.103245146409e-2 1.250534020885e-2 1.452983023355e-2 4.742984987882e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989363144313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209277889082e0 4.033382100516e-1 1.693676221043e0 1.126032551590e0 1.352008010984e0 -1.222943275547e-2 7.632214078144e-2 9.316538994247e-2 4.140712935813e-3 1.126297273857e-2 1.278748494254e-2 1.477348767149e-2 4.807505304198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994643633656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226560133341e0 3.951101215204e-1 1.172290854581e0 1.138185848529e0 1.870002528712e0 1.391120927771e-1 7.428023340695e-2 -6.769728574411e-2 4.862441699409e-3 1.666309763830e-2 1.250644651387e-2 9.162851384788e-3 3.604269296842e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992352336134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216292433849e0 4.017850291354e-1 1.655955465516e0 1.125762018874e0 1.393701909159e0 -3.720271007060e-3 7.725291348946e-2 7.713771245301e-2 3.796121359741e-3 1.152748769946e-2 1.240035602387e-2 1.555363301730e-2 4.907526564780e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956530735627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.168184185318e0 4.269248993223e-1 1.136082404713e0 1.109849500849e0 1.842587633792e0 1.829213776879e-1 8.653106308899e-2 -4.768475109495e-2 5.356530706080e-3 1.731922884328e-2 1.481025619040e-2 9.537414087402e-3 4.110992123692e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983553994538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202301198755e0 4.090275829880e-1 1.661277917323e0 1.121206487431e0 1.375915378282e0 -2.580573282527e-3 8.135664481582e-2 8.613657137137e-2 3.939912306149e-3 1.165495346286e-2 1.263206141565e-2 1.578061172619e-2 4.905247942986e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980588403762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203755444506e0 4.082659302627e-1 1.684587529329e0 1.116456545493e0 1.363933575025e0 -8.483914733909e-3 7.684137154207e-2 8.776128217302e-2 3.734499938639e-3 1.141946426063e-2 1.263715567558e-2 1.522727064675e-2 4.452249643049e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979035047631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194867095223e0 4.120358088299e-1 1.698627581027e0 1.115689802589e0 1.339752550604e0 -9.905549392327e-3 7.827464395362e-2 1.013331251904e-1 4.054070259743e-3 1.135532172543e-2 1.317524524988e-2 1.503470641931e-2 4.740645952050e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971700646605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191259121197e0 4.149818999297e-1 1.683485897193e0 1.111846041369e0 1.343487147667e0 -5.898077503787e-3 8.047091160341e-2 1.033349172870e-1 4.131129517063e-3 1.149786877720e-2 1.315860844967e-2 1.516289438481e-2 4.782286733918e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972755835995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189112382197e0 4.156513747262e-1 1.681611389974e0 1.109029323511e0 1.350176504868e0 -3.774925852884e-3 7.966287460606e-2 1.025104698555e-1 4.042978750451e-3 1.142011026996e-2 1.346954896227e-2 1.504393806625e-2 4.799866061558e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002999960566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237283876618e0 3.890782014450e-1 1.693305280535e0 1.141559525337e0 1.362128842389e0 -1.686180269400e-2 7.129339039329e-2 7.896042002582e-2 3.830689137402e-3 1.102883789935e-2 1.222345645946e-2 1.448534571951e-2 4.683897301902e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982790884521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207388986207e0 4.048817522358e-1 1.163805660439e0 1.127632127082e0 1.855995867120e0 1.547062701871e-1 7.881168948840e-2 -5.893905984874e-2 5.267655659811e-3 1.672261141437e-2 1.330106233453e-2 9.247466733817e-3 3.968795467977e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989942962630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217792620914e0 3.992745202747e-1 1.179438235348e0 1.126567222013e0 1.860646535771e0 1.477754985345e-1 7.494803842245e-2 -6.419524692284e-2 5.139059260379e-3 1.644193526740e-2 1.308478158772e-2 9.207516860641e-3 3.822245298530e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967971399978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181265979072e0 4.196233129693e-1 1.679726380174e0 1.118293516707e0 1.333961995861e0 -1.631025475783e-3 8.113890892598e-2 1.065467181819e-1 4.177252444671e-3 1.156119207472e-2 1.335342274193e-2 1.516631553849e-2 4.787430762856e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.434510740238e-2" y3="-2.416503561587e-2" z3="6.260550048023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189327003120e0" y3="6.844456144580e-1" z3="-1.155744594443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167231214285e0" y3="2.126807447802e0" z3="-2.679108429090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.883622125818e-2" y3="2.884800926117e0" z3="6.741986873512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514284540507e0" y3="-1.011523682243e-2" z3="1.195316632587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270522769936e0" y3="6.804220128281e-1" z3="-1.769923253646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275012417167e0" y3="2.183668623909e0" z3="-1.134147860951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510078947910e0" y3="2.867214852146e0" z3="2.112694525919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948989972391e0" y3="1.229476857027e-2" z3="1.130005979480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707724426588e0" y3="7.169362069120e-1" z3="8.780512066526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684228173062e0" y3="2.139199215399e0" z3="1.016892482767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902802311665e0" y3="2.886521754800e0" z3="-1.130241421235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373024656996e0" y3="-1.730430717006e-2" z3="1.902418343239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178326094862e0" y3="6.877605081471e-1" z3="-1.298966340837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199728988219e0" y3="2.136303461627e0" z3="-2.479472473008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396829526666e0" y3="2.875769195124e0" z3="9.680888837362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.876399515321e0" y3="-1.760739364634e-2" z3="1.197670075976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637515942849e0" y3="6.827606113480e-1" z3="-1.908437676838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647154744844e0" y3="2.181955260567e0" z3="-6.754329145552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868136903561e0" y3="2.859206151443e0" z3="3.134639299189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229726147328e1" y3="-1.219619731433e-2" z3="2.183046151447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106278835694e1" y3="7.002630341914e-1" z3="2.083354061644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106563711449e1" y3="2.142460507629e0" z3="2.876429413697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227265349349e1" y3="2.866515610224e0" z3="2.911284358251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471848338773e1" y3="9.611921674826e-3" z3="9.777764826684e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351386976413e1" y3="6.895539322018e-1" z3="1.221414175611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348237864666e1" y3="2.140345797016e0" z3="-7.904950647236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475604870872e1" y3="2.895370083321e0" z3="-8.784755886276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724542022787e1" y3="-1.755133579908e-2" z3="-2.514001728933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594720474127e1" y3="7.399512697678e-1" z3="-2.946765914346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599807140905e1" y3="2.161338961127e0" z3="6.705074843185e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719290903595e1" y3="2.828336840840e0" z3="1.147134454751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969645902291e1" y3="1.474833724891e-2" z3="8.011807588992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846804530015e1" y3="7.321987307711e-1" z3="-4.429600584043e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842408413626e1" y3="2.106208850988e0" z3="3.524580015565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964563033864e1" y3="2.861522344195e0" z3="-1.698787608930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296966347239e-2" y3="4.248449891490e0" z3="2.656784121188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233510890662e0" y3="4.960721939864e0" z3="2.724060948777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229088047956e0" y3="6.388828065037e0" z3="3.443408064053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.752899303743e-3" y3="7.093978671235e0" z3="3.660692809388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493006525960e0" y3="4.278415477438e0" z3="3.637716000943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252125179859e0" y3="4.982136618451e0" z3="3.800944234248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239245115856e0" y3="6.378995968423e0" z3="4.015724901776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472181987524e0" y3="7.115736649330e0" z3="3.315744388799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933205635704e0" y3="4.292675834995e0" z3="2.499404849861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714836492188e0" y3="4.988172908742e0" z3="3.842609502202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726982761548e0" y3="6.409474805457e0" z3="3.123811914261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926093647410e0" y3="7.078254604748e0" z3="8.294320412486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384052506952e0" y3="4.246149009206e0" z3="2.704827452093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147920504900e0" y3="4.970287580307e0" z3="2.705158541143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163839153110e0" y3="6.390843650179e0" z3="1.760023507288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386426764637e0" y3="7.059617096670e0" z3="5.992641665054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847055398327e0" y3="4.262680066210e0" z3="4.381569381178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616192552069e0" y3="4.963790477558e0" z3="3.715609688967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609692015041e0" y3="6.367291421373e0" z3="2.348245180544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847033091112e0" y3="7.059766415934e0" z3="1.757241055637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229099668565e1" y3="4.261498052833e0" z3="4.055178800134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107109749913e1" y3="4.977129946032e0" z3="4.800307351292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105355018715e1" y3="6.396295034892e0" z3="3.688949050147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229922781976e1" y3="7.120767400381e0" z3="3.232293036617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475047917926e1" y3="4.305621782657e0" z3="2.594097880990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353539224405e1" y3="4.989705309848e0" z3="3.825169704031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353237539375e1" y3="6.400135449206e0" z3="4.194142757104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476397823657e1" y3="7.100491268198e0" z3="3.474259260367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721711536087e1" y3="4.264797214822e0" z3="1.781481744711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598154204955e1" y3="4.986239680243e0" z3="2.478281450450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596923334939e1" y3="6.387709889356e0" z3="2.561866811015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717323252732e1" y3="7.118985211181e0" z3="-9.428342995245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967192635508e1" y3="4.272987201581e0" z3="1.692977213821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843122666440e1" y3="4.939346275371e0" z3="1.749408920176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846905121088e1" y3="6.368347266236e0" z3="-9.456020653252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968789945132e1" y3="7.103181692849e0" z3="1.931288210686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.784754830924e-2" y3="8.488624366464e0" z3="2.227688179971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227493954000e0" y3="9.213208997433e0" z3="2.235566435634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226553878135e0" y3="1.064765949093e1" z3="2.063799294047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.377842001620e-2" y3="1.137221437925e1" z3="1.009343069497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450989093003e0" y3="8.482953678220e0" z3="1.669959955954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211713305030e0" y3="9.180402371863e0" z3="-7.001970765495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237461796941e0" y3="1.066200114442e1" z3="-1.553419378836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497297927071e0" y3="1.136223438386e1" z3="1.436271232297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903936017644e0" y3="8.482378449997e0" z3="-3.272072429279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.643673490575e0" y3="9.231551409538e0" z3="-1.962411753545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694968872902e0" y3="1.066283709682e1" z3="1.102807585314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921437981590e0" y3="1.134582449362e1" z3="2.579023826870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415020511525e0" y3="8.492009397817e0" z3="-2.217965181987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159316762256e0" y3="9.259487626904e0" z3="-3.300169146874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155636589475e0" y3="1.065919023432e1" z3="1.077181890183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365828687910e0" y3="1.132821261082e1" z3="2.665070064799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834180825740e0" y3="8.478059602510e0" z3="-1.780251614373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622723113478e0" y3="9.235336039372e0" z3="6.959722372841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615191607319e0" y3="1.060480951961e1" z3="1.906946762480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858549306905e0" y3="1.132315606066e1" z3="2.313483202154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231921094254e1" y3="8.468261507547e0" z3="3.574735545531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163391530e1" y3="9.223026203876e0" z3="-2.701126401078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108458616803e1" y3="1.065696371834e1" z3="5.052659289114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228744563705e1" y3="1.135475063722e1" z3="1.338656372657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479214297615e1" y3="8.502447408953e0" z3="1.260486531104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355940400833e1" y3="9.150767860278e0" z3="-2.120342916317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353849111605e1" y3="1.069703888570e1" z3="-2.071845364620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477874974987e1" y3="1.138232303316e1" z3="7.039127352308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721327715262e1" y3="8.550991217553e0" z3="1.432469650644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598556723403e1" y3="9.236295233318e0" z3="1.156907541443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598832001642e1" y3="1.066509430962e1" z3="7.491557871305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722578841403e1" y3="1.133692149283e1" z3="1.399810891974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966265184046e1" y3="8.506297070216e0" z3="2.163962278283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842698435917e1" y3="9.223458159043e0" z3="2.124498096798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843218539001e1" y3="1.064724268820e1" z3="2.526811574065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967503677274e1" y3="1.135530341448e1" z3="2.640286045355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485747590602e-4" y3="1.275059881051e1" z3="8.050563650656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201648030692e0" y3="1.348910522535e1" z3="1.824589155147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218724437267e0" y3="1.489066605486e1" z3="5.080740583994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.712954430552e-3" y3="1.560803809262e1" z3="-3.453582802702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498551822189e0" y3="1.275519658058e1" z3="2.191021846535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267923210684e0" y3="1.343165215221e1" z3="-1.728107740135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286656954511e0" y3="1.489539772074e1" z3="-3.266282783617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496874759431e0" y3="1.561618280707e1" z3="6.464265210518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920808565616e0" y3="1.275988880062e1" z3="4.092275792597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697747801036e0" y3="1.346904277967e1" z3="3.310208510775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689388698823e0" y3="1.490294349858e1" z3="2.611722035179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920910330561e0" y3="1.560533774047e1" z3="2.830572918903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379401691188e0" y3="1.275146641108e1" z3="4.027666665498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156206404838e0" y3="1.346776723278e1" z3="4.265609333159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159055713084e0" y3="1.488309614534e1" z3="3.277629714359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382963597606e0" y3="1.555377822985e1" z3="1.699007016403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850858029780e0" y3="1.273270376953e1" z3="3.106746298979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606001054098e0" y3="1.345353636948e1" z3="3.329122488214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586209846585e0" y3="1.485007301712e1" z3="1.827613080134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813454483991e0" y3="1.556438243361e1" z3="-1.904211385476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229968403998e1" y3="1.274852121438e1" z3="3.313384204242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106975125542e1" y3="1.342177923087e1" z3="2.993725383175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109778544326e1" y3="1.482600420000e1" z3="-7.072073578172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233645617107e1" y3="1.556836178697e1" z3="5.669047506281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473578535245e1" y3="1.278323610954e1" z3="2.036933094374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353387009858e1" y3="1.347370380271e1" z3="3.007618163951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352730585926e1" y3="1.490522453423e1" z3="2.244711587222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477564049378e1" y3="1.563533139781e1" z3="2.454247684581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725403081687e1" y3="1.277387719850e1" z3="-7.827039135612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596769026537e1" y3="1.352439990410e1" z3="-3.825275037423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599931458134e1" y3="1.494666469038e1" z3="2.585248106088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722447321990e1" y3="1.562059848744e1" z3="2.858046536877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968447512333e1" y3="1.277934104535e1" z3="2.697426069275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848082674947e1" y3="1.349908602617e1" z3="2.088983168519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846535271484e1" y3="1.489622283359e1" z3="2.456333120415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969401619220e1" y3="1.560328479279e1" z3="1.881483936422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.555135629830e-3" y3="1.708312820407e1" z3="-1.957435144658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225138250873e0" y3="1.775440042331e1" z3="1.870894137233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212415627835e0" y3="1.916162746092e1" z3="2.522472519493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.334726661217e-2" y3="1.985800829037e1" z3="1.868921628793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478797844396e0" y3="1.702052692202e1" z3="1.475914887021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270994748685e0" y3="1.775897866305e1" z3="6.355742266651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265372684532e0" y3="1.913923755046e1" z3="1.802811002535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503200715269e0" y3="1.985441468638e1" z3="2.333462419516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908380643042e0" y3="1.700346006822e1" z3="1.945217989231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708191811433e0" y3="1.772412549034e1" z3="2.496084286737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718483261890e0" y3="1.914940730084e1" z3="2.426732016916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947353485076e0" y3="1.986655252721e1" z3="1.855720826929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404995296368e0" y3="1.697584759679e1" z3="-1.892184034677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126187895447e0" y3="1.772978916404e1" z3="-1.333653731843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162800817640e0" y3="1.916681880683e1" z3="9.458974199827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382759208929e0" y3="1.984470424400e1" z3="8.222851830935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848833442283e0" y3="1.702579165141e1" z3="-2.134915451639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642123915299e0" y3="1.773000197964e1" z3="9.684103878806e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629574177906e0" y3="1.912748827111e1" z3="6.863919615875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856317937606e0" y3="1.983314817816e1" z3="1.361126904407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229825838983e1" y3="1.698581923779e1" z3="-2.698028356948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105707507196e1" y3="1.771759420550e1" z3="-2.536175343528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107665859363e1" y3="1.912013253506e1" z3="9.975877520684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230885216107e1" y3="1.984557072988e1" z3="1.287584090673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479551588510e1" y3="1.702888460861e1" z3="1.467927534573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357905242606e1" y3="1.774441440035e1" z3="-2.127896944193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354090783202e1" y3="1.917710149273e1" z3="4.117663393874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475416886778e1" y3="1.987086069726e1" z3="4.906037456641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723059765002e1" y3="1.703506641773e1" z3="3.178279076595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600465209862e1" y3="1.773856798507e1" z3="2.281649559826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600582184450e1" y3="1.915629121872e1" z3="9.251464994331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721654652364e1" y3="1.983332905452e1" z3="7.468880984182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969078898955e1" y3="1.703798318492e1" z3="2.398431502484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845862261036e1" y3="1.774443384065e1" z3="3.174128279400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844942206388e1" y3="1.915472527824e1" z3="2.424833870109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967766487739e1" y3="1.987274426374e1" z3="2.186130558756e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131998290439e-1" y3="1.644358051528e1" z3="-1.518876185927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707514104174e0" y3="1.731009118561e1" z3="-1.418379289778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299473396198e1" y3="1.735515865020e1" z3="-1.498420866772e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400338360842e0" y3="1.404522744467e1" z3="-1.499099359201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045439417207e1" y3="1.506229219099e1" z3="-1.390650119560e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659497114480e1" y3="1.320272159992e1" z3="-1.313370471250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.234202280291e0" y3="9.884692161576e0" z3="-1.381642710183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890356277417e0" y3="8.932923480574e0" z3="-1.535762635134e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353989921632e1" y3="9.935297587677e0" z3="-1.429754167909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142131563477e0" y3="8.820945392264e0" z3="-1.514618384360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043209207310e1" y3="8.810431526972e0" z3="-1.485200823357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780767379261e1" y3="6.716605305467e0" z3="-1.343961682182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.848234260026e0" y3="2.572955140514e0" z3="-1.466332912301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.496920395646e0" y3="2.596969323478e0" z3="-1.421941623855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405017578838e1" y3="2.582587273649e0" z3="-1.352460889614e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298241727005e0" y3="1.467907824686e0" z3="-1.395520986084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.705948852606e0" y3="1.499377125315e0" z3="-1.382575940803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660560716344e1" y3="3.204409188348e-1" z3="-1.516084020463e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0143,-.0242,.0626;-1.1893,.6844,-.0116;-1.1672,2.1268,-.2679;.0288,2.8848,.0674;2.5143,-.0101,.1195;1.2705,.6804,-.177;1.275,2.1837,-.1134;2.5101,2.8672,.2113;4.949,.0123,.113;3.7077,.7169,.0878;3.6842,2.1392,.1017;4.9028,2.8865,-.113;7.373,-.0173,.019;6.1783,.6878,-.013;6.1997,2.1363,-.2479;7.3968,2.8758,.0968;9.8764,-.0176,.1198;8.6375,.6828,-.1908;8.6472,2.182,-.0675;9.8681,2.8592,.3135;12.2973,-.0122,.2183;11.0628,.7003,.2083;11.0656,2.1425,.2876;12.2727,2.8665,.2911;14.7185,.0096,.0098;13.5139,.6896,.1221;13.4824,2.1403,-.079;14.756,2.8954,-.0878;17.2454,-.0176,-.2514;15.9472,.74,-.2947;15.9981,2.1613,.0067;17.1929,2.8283,.1147;19.6965,.0147,.0801;18.468,.7322,-.0044;18.4241,2.1062,.0352;19.6456,2.8615,-.1699;.013,4.2484,.2657;-1.2335,4.9607,.2724;-1.2291,6.3888,.3443;-.0018,7.094,.3661;2.493,4.2784,.3638;1.2521,4.9821,.3801;1.2392,6.379,.4016;2.4722,7.1157,.3316;4.9332,4.2927,.2499;3.7148,4.9882,.3843;3.727,6.4095,.3124;4.9261,7.0783,.0829;7.3841,4.2461,.2705;6.1479,4.9703,.2705;6.1638,6.3908,.176;7.3864,7.0596,.0599;9.8471,4.2627,.4382;8.6162,4.9638,.3716;8.6097,6.3673,.2348;9.847,7.0598,.1757;12.291,4.2615,.4055;11.0711,4.9771,.48;11.0536,6.3963,.3689;12.2992,7.1208,.3232;14.7505,4.3056,.2594;13.5354,4.9897,.3825;13.5324,6.4001,.4194;14.764,7.1005,.3474;17.2171,4.2648,.1781;15.9815,4.9862,.2478;15.9692,6.3877,.2562;17.1732,7.119,-.0943;19.6719,4.273,.1693;18.4312,4.9393,.1749;18.4691,6.3683,-.0946;19.6879,7.1032,.1931;-.0278,8.4886,.2228;-1.2275,9.2132,.2236;-1.2266,10.6477,.2064;-.0138,11.3722,.1009;2.451,8.483,.167;1.2117,9.1804,-.07;1.2375,10.662,-.1553;2.4973,11.3622,.1436;4.9039,8.4824,-.3272;3.6437,9.2316,-.1962;3.695,10.6628,.1103;4.9214,11.3458,.2579;7.415,8.492,-.2218;6.1593,9.2595,-.33;6.1556,10.6592,.1077;7.3658,11.3282,.2665;9.8342,8.4781,-.178;8.6227,9.2353,.0696;8.6152,10.6048,.1907;9.8585,11.3232,.2313;12.3192,8.4683,.0357;11.1116,9.223,-.2701;11.0846,10.657,.0505;12.2874,11.3548,.1339;14.7921,8.5024,.126;13.5594,9.1508,-.212;13.5385,10.697,-.2072;14.7787,11.3823,.0704;17.2133,8.551,.1432;15.9856,9.2363,.1157;15.9883,10.6651,.0749;17.2258,11.3369,.14;19.6627,8.5063,.2164;18.427,9.2235,.2124;18.4322,10.6472,.2527;19.675,11.3553,.264;.0002,12.7506,.0805;-1.2016,13.4891,.1825;-1.2187,14.8907,.0508;-.0087,15.608,-.3454;2.4986,12.7552,.2191;1.2679,13.4317,-.1728;1.2867,14.8954,-.3266;2.4969,15.6162,.0646;4.9208,12.7599,.4092;3.6977,13.469,.331;3.6894,14.9029,.2612;4.9209,15.6053,.2831;7.3794,12.7515,.4028;6.1562,13.4678,.4266;6.1591,14.8831,.3278;7.383,15.5538,.1699;9.8509,12.7327,.3107;8.606,13.4535,.3329;8.5862,14.8501,.1828;9.8135,15.5644,-.1904;12.2997,12.7485,.3313;11.0698,13.4218,.2994;11.0978,14.826,-.0707;12.3365,15.5684,.0567;14.7358,12.7832,.2037;13.5339,13.4737,.3008;13.5273,14.9052,.2245;14.7756,15.6353,.2454;17.254,12.7739,-.0783;15.9677,13.5244,-.0383;15.9993,14.9467,.2585;17.2245,15.6206,.2858;19.6845,12.7793,.2697;18.4808,13.4991,.2089;18.4654,14.8962,.2456;19.694,15.6033,.1881;.0066,17.0831,-.1957;-1.2251,17.7544,.1871;-1.2124,19.1616,.2522;.0233,19.858,.1869;2.4788,17.0205,.1476;1.271,17.759,.0636;1.2654,19.1392,.1803;2.5032,19.8544,.2333;4.9084,17.0035,.1945;3.7082,17.7241,.2496;3.7185,19.1494,.2427;4.9474,19.8666,.1856;7.405,16.9758,-.1892;6.1262,17.7298,-.1334;6.1628,19.1668,.0946;7.3828,19.8447,.0822;9.8488,17.0258,-.0213;8.6421,17.73,.0097;8.6296,19.1275,.0686;9.8563,19.8331,.1361;12.2983,16.9858,-.2698;11.0571,17.7176,-.0254;11.0767,19.1201,.0998;12.3089,19.8456,.1288;14.7955,17.0289,.1468;13.5791,17.7444,-.2128;13.5409,19.1771,.0412;14.7542,19.8709,.0491;17.2306,17.0351,.3178;16.0047,17.7386,.2282;16.0058,19.1563,.0925;17.2165,19.8333,.0747;19.6908,17.038,.2398;18.4586,17.7444,.3174;18.4494,19.1547,.2425;19.6777,19.8727,.2186;-.1132,16.4436,-1.5189;6.7075,17.3101,-1.4184;12.9947,17.3552,-1.4984;1.4003,14.0452,-1.4991;10.4544,15.0623,-1.3907;16.595,13.2027,-1.3134;1.2342,9.8847,-1.3816;6.8904,8.9329,-1.5358;13.5399,9.9353,-1.4298;4.1421,8.8209,-1.5146;10.4321,8.8104,-1.4852;17.8077,6.7166,-1.344;-1.8482,2.573,-1.4663;5.4969,2.597,-1.4219;14.0502,2.5826,-1.3525;1.2982,1.4679,-1.3955;8.7059,1.4994,-1.3826;16.6056,.3204,-1.5161;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="107">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.434510740238e-2" y3="-2.416503561587e-2" z3="6.260550048023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189327003120e0" y3="6.844456144580e-1" z3="-1.155744594443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.167231214285e0" y3="2.126807447802e0" z3="-2.679108429090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.883622125818e-2" y3="2.884800926117e0" z3="6.741986873512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514284540507e0" y3="-1.011523682243e-2" z3="1.195316632587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270522769936e0" y3="6.804220128281e-1" z3="-1.769923253646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275012417167e0" y3="2.183668623909e0" z3="-1.134147860951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510078947910e0" y3="2.867214852146e0" z3="2.112694525919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948989972391e0" y3="1.229476857027e-2" z3="1.130005979480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707724426588e0" y3="7.169362069120e-1" z3="8.780512066526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684228173062e0" y3="2.139199215399e0" z3="1.016892482767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902802311665e0" y3="2.886521754800e0" z3="-1.130241421235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373024656996e0" y3="-1.730430717006e-2" z3="1.902418343239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178326094862e0" y3="6.877605081471e-1" z3="-1.298966340837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.199728988219e0" y3="2.136303461627e0" z3="-2.479472473008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396829526666e0" y3="2.875769195124e0" z3="9.680888837362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.876399515321e0" y3="-1.760739364634e-2" z3="1.197670075976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637515942849e0" y3="6.827606113480e-1" z3="-1.908437676838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647154744844e0" y3="2.181955260567e0" z3="-6.754329145552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868136903561e0" y3="2.859206151443e0" z3="3.134639299189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229726147328e1" y3="-1.219619731433e-2" z3="2.183046151447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106278835694e1" y3="7.002630341914e-1" z3="2.083354061644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106563711449e1" y3="2.142460507629e0" z3="2.876429413697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227265349349e1" y3="2.866515610224e0" z3="2.911284358251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471848338773e1" y3="9.611921674826e-3" z3="9.777764826684e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351386976413e1" y3="6.895539322018e-1" z3="1.221414175611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348237864666e1" y3="2.140345797016e0" z3="-7.904950647236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475604870872e1" y3="2.895370083321e0" z3="-8.784755886276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724542022787e1" y3="-1.755133579908e-2" z3="-2.514001728933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594720474127e1" y3="7.399512697678e-1" z3="-2.946765914346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599807140905e1" y3="2.161338961127e0" z3="6.705074843185e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719290903595e1" y3="2.828336840840e0" z3="1.147134454751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969645902291e1" y3="1.474833724891e-2" z3="8.011807588992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846804530015e1" y3="7.321987307711e-1" z3="-4.429600584043e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842408413626e1" y3="2.106208850988e0" z3="3.524580015565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964563033864e1" y3="2.861522344195e0" z3="-1.698787608930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.296966347239e-2" y3="4.248449891490e0" z3="2.656784121188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233510890662e0" y3="4.960721939864e0" z3="2.724060948777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229088047956e0" y3="6.388828065037e0" z3="3.443408064053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.752899303743e-3" y3="7.093978671235e0" z3="3.660692809388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493006525960e0" y3="4.278415477438e0" z3="3.637716000943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252125179859e0" y3="4.982136618451e0" z3="3.800944234248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239245115856e0" y3="6.378995968423e0" z3="4.015724901776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472181987524e0" y3="7.115736649330e0" z3="3.315744388799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933205635704e0" y3="4.292675834995e0" z3="2.499404849861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714836492188e0" y3="4.988172908742e0" z3="3.842609502202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726982761548e0" y3="6.409474805457e0" z3="3.123811914261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926093647410e0" y3="7.078254604748e0" z3="8.294320412486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384052506952e0" y3="4.246149009206e0" z3="2.704827452093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147920504900e0" y3="4.970287580307e0" z3="2.705158541143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163839153110e0" y3="6.390843650179e0" z3="1.760023507288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386426764637e0" y3="7.059617096670e0" z3="5.992641665054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847055398327e0" y3="4.262680066210e0" z3="4.381569381178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616192552069e0" y3="4.963790477558e0" z3="3.715609688967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609692015041e0" y3="6.367291421373e0" z3="2.348245180544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847033091112e0" y3="7.059766415934e0" z3="1.757241055637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229099668565e1" y3="4.261498052833e0" z3="4.055178800134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107109749913e1" y3="4.977129946032e0" z3="4.800307351292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105355018715e1" y3="6.396295034892e0" z3="3.688949050147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229922781976e1" y3="7.120767400381e0" z3="3.232293036617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475047917926e1" y3="4.305621782657e0" z3="2.594097880990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353539224405e1" y3="4.989705309848e0" z3="3.825169704031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353237539375e1" y3="6.400135449206e0" z3="4.194142757104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476397823657e1" y3="7.100491268198e0" z3="3.474259260367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721711536087e1" y3="4.264797214822e0" z3="1.781481744711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598154204955e1" y3="4.986239680243e0" z3="2.478281450450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596923334939e1" y3="6.387709889356e0" z3="2.561866811015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717323252732e1" y3="7.118985211181e0" z3="-9.428342995245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967192635508e1" y3="4.272987201581e0" z3="1.692977213821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843122666440e1" y3="4.939346275371e0" z3="1.749408920176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846905121088e1" y3="6.368347266236e0" z3="-9.456020653252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968789945132e1" y3="7.103181692849e0" z3="1.931288210686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.784754830924e-2" y3="8.488624366464e0" z3="2.227688179971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227493954000e0" y3="9.213208997433e0" z3="2.235566435634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226553878135e0" y3="1.064765949093e1" z3="2.063799294047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.377842001620e-2" y3="1.137221437925e1" z3="1.009343069497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450989093003e0" y3="8.482953678220e0" z3="1.669959955954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211713305030e0" y3="9.180402371863e0" z3="-7.001970765495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237461796941e0" y3="1.066200114442e1" z3="-1.553419378836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497297927071e0" y3="1.136223438386e1" z3="1.436271232297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903936017644e0" y3="8.482378449997e0" z3="-3.272072429279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.643673490575e0" y3="9.231551409538e0" z3="-1.962411753545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694968872902e0" y3="1.066283709682e1" z3="1.102807585314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921437981590e0" y3="1.134582449362e1" z3="2.579023826870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415020511525e0" y3="8.492009397817e0" z3="-2.217965181987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159316762256e0" y3="9.259487626904e0" z3="-3.300169146874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155636589475e0" y3="1.065919023432e1" z3="1.077181890183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365828687910e0" y3="1.132821261082e1" z3="2.665070064799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834180825740e0" y3="8.478059602510e0" z3="-1.780251614373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622723113478e0" y3="9.235336039372e0" z3="6.959722372841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615191607319e0" y3="1.060480951961e1" z3="1.906946762480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858549306905e0" y3="1.132315606066e1" z3="2.313483202154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231921094254e1" y3="8.468261507547e0" z3="3.574735545531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163391530e1" y3="9.223026203876e0" z3="-2.701126401078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108458616803e1" y3="1.065696371834e1" z3="5.052659289114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228744563705e1" y3="1.135475063722e1" z3="1.338656372657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479214297615e1" y3="8.502447408953e0" z3="1.260486531104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355940400833e1" y3="9.150767860278e0" z3="-2.120342916317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353849111605e1" y3="1.069703888570e1" z3="-2.071845364620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477874974987e1" y3="1.138232303316e1" z3="7.039127352308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721327715262e1" y3="8.550991217553e0" z3="1.432469650644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598556723403e1" y3="9.236295233318e0" z3="1.156907541443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598832001642e1" y3="1.066509430962e1" z3="7.491557871305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722578841403e1" y3="1.133692149283e1" z3="1.399810891974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966265184046e1" y3="8.506297070216e0" z3="2.163962278283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842698435917e1" y3="9.223458159043e0" z3="2.124498096798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843218539001e1" y3="1.064724268820e1" z3="2.526811574065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967503677274e1" y3="1.135530341448e1" z3="2.640286045355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485747590602e-4" y3="1.275059881051e1" z3="8.050563650656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201648030692e0" y3="1.348910522535e1" z3="1.824589155147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218724437267e0" y3="1.489066605486e1" z3="5.080740583994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.712954430552e-3" y3="1.560803809262e1" z3="-3.453582802702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498551822189e0" y3="1.275519658058e1" z3="2.191021846535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267923210684e0" y3="1.343165215221e1" z3="-1.728107740135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286656954511e0" y3="1.489539772074e1" z3="-3.266282783617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496874759431e0" y3="1.561618280707e1" z3="6.464265210518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920808565616e0" y3="1.275988880062e1" z3="4.092275792597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697747801036e0" y3="1.346904277967e1" z3="3.310208510775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689388698823e0" y3="1.490294349858e1" z3="2.611722035179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920910330561e0" y3="1.560533774047e1" z3="2.830572918903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379401691188e0" y3="1.275146641108e1" z3="4.027666665498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156206404838e0" y3="1.346776723278e1" z3="4.265609333159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159055713084e0" y3="1.488309614534e1" z3="3.277629714359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382963597606e0" y3="1.555377822985e1" z3="1.699007016403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850858029780e0" y3="1.273270376953e1" z3="3.106746298979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.606001054098e0" y3="1.345353636948e1" z3="3.329122488214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586209846585e0" y3="1.485007301712e1" z3="1.827613080134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813454483991e0" y3="1.556438243361e1" z3="-1.904211385476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229968403998e1" y3="1.274852121438e1" z3="3.313384204242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106975125542e1" y3="1.342177923087e1" z3="2.993725383175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109778544326e1" y3="1.482600420000e1" z3="-7.072073578172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233645617107e1" y3="1.556836178697e1" z3="5.669047506281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473578535245e1" y3="1.278323610954e1" z3="2.036933094374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353387009858e1" y3="1.347370380271e1" z3="3.007618163951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352730585926e1" y3="1.490522453423e1" z3="2.244711587222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477564049378e1" y3="1.563533139781e1" z3="2.454247684581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725403081687e1" y3="1.277387719850e1" z3="-7.827039135612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596769026537e1" y3="1.352439990410e1" z3="-3.825275037423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599931458134e1" y3="1.494666469038e1" z3="2.585248106088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722447321990e1" y3="1.562059848744e1" z3="2.858046536877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968447512333e1" y3="1.277934104535e1" z3="2.697426069275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848082674947e1" y3="1.349908602617e1" z3="2.088983168519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846535271484e1" y3="1.489622283359e1" z3="2.456333120415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969401619220e1" y3="1.560328479279e1" z3="1.881483936422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.555135629830e-3" y3="1.708312820407e1" z3="-1.957435144658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225138250873e0" y3="1.775440042331e1" z3="1.870894137233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212415627835e0" y3="1.916162746092e1" z3="2.522472519493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.334726661217e-2" y3="1.985800829037e1" z3="1.868921628793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478797844396e0" y3="1.702052692202e1" z3="1.475914887021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270994748685e0" y3="1.775897866305e1" z3="6.355742266651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265372684532e0" y3="1.913923755046e1" z3="1.802811002535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503200715269e0" y3="1.985441468638e1" z3="2.333462419516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908380643042e0" y3="1.700346006822e1" z3="1.945217989231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708191811433e0" y3="1.772412549034e1" z3="2.496084286737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718483261890e0" y3="1.914940730084e1" z3="2.426732016916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947353485076e0" y3="1.986655252721e1" z3="1.855720826929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404995296368e0" y3="1.697584759679e1" z3="-1.892184034677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126187895447e0" y3="1.772978916404e1" z3="-1.333653731843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162800817640e0" y3="1.916681880683e1" z3="9.458974199827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382759208929e0" y3="1.984470424400e1" z3="8.222851830935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848833442283e0" y3="1.702579165141e1" z3="-2.134915451639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642123915299e0" y3="1.773000197964e1" z3="9.684103878806e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629574177906e0" y3="1.912748827111e1" z3="6.863919615875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856317937606e0" y3="1.983314817816e1" z3="1.361126904407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229825838983e1" y3="1.698581923779e1" z3="-2.698028356948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105707507196e1" y3="1.771759420550e1" z3="-2.536175343528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107665859363e1" y3="1.912013253506e1" z3="9.975877520684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230885216107e1" y3="1.984557072988e1" z3="1.287584090673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479551588510e1" y3="1.702888460861e1" z3="1.467927534573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357905242606e1" y3="1.774441440035e1" z3="-2.127896944193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354090783202e1" y3="1.917710149273e1" z3="4.117663393874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475416886778e1" y3="1.987086069726e1" z3="4.906037456641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723059765002e1" y3="1.703506641773e1" z3="3.178279076595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600465209862e1" y3="1.773856798507e1" z3="2.281649559826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600582184450e1" y3="1.915629121872e1" z3="9.251464994331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721654652364e1" y3="1.983332905452e1" z3="7.468880984182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969078898955e1" y3="1.703798318492e1" z3="2.398431502484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845862261036e1" y3="1.774443384065e1" z3="3.174128279400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844942206388e1" y3="1.915472527824e1" z3="2.424833870109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967766487739e1" y3="1.987274426374e1" z3="2.186130558756e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131998290439e-1" y3="1.644358051528e1" z3="-1.518876185927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.707514104174e0" y3="1.731009118561e1" z3="-1.418379289778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299473396198e1" y3="1.735515865020e1" z3="-1.498420866772e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400338360842e0" y3="1.404522744467e1" z3="-1.499099359201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045439417207e1" y3="1.506229219099e1" z3="-1.390650119560e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659497114480e1" y3="1.320272159992e1" z3="-1.313370471250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.234202280291e0" y3="9.884692161576e0" z3="-1.381642710183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890356277417e0" y3="8.932923480574e0" z3="-1.535762635134e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353989921632e1" y3="9.935297587677e0" z3="-1.429754167909e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.142131563477e0" y3="8.820945392264e0" z3="-1.514618384360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043209207310e1" y3="8.810431526972e0" z3="-1.485200823357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.780767379261e1" y3="6.716605305467e0" z3="-1.343961682182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.848234260026e0" y3="2.572955140514e0" z3="-1.466332912301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.496920395646e0" y3="2.596969323478e0" z3="-1.421941623855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.405017578838e1" y3="2.582587273649e0" z3="-1.352460889614e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298241727005e0" y3="1.467907824686e0" z3="-1.395520986084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.705948852606e0" y3="1.499377125315e0" z3="-1.382575940803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660560716344e1" y3="3.204409188348e-1" z3="-1.516084020463e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0143,-.0242,.0626;-1.1893,.6844,-.0116;-1.1672,2.1268,-.2679;.0288,2.8848,.0674;2.5143,-.0101,.1195;1.2705,.6804,-.177;1.275,2.1837,-.1134;2.5101,2.8672,.2113;4.949,.0123,.113;3.7077,.7169,.0878;3.6842,2.1392,.1017;4.9028,2.8865,-.113;7.373,-.0173,.019;6.1783,.6878,-.013;6.1997,2.1363,-.2479;7.3968,2.8758,.0968;9.8764,-.0176,.1198;8.6375,.6828,-.1908;8.6472,2.182,-.0675;9.8681,2.8592,.3135;12.2973,-.0122,.2183;11.0628,.7003,.2083;11.0656,2.1425,.2876;12.2727,2.8665,.2911;14.7185,.0096,.0098;13.5139,.6896,.1221;13.4824,2.1403,-.079;14.756,2.8954,-.0878;17.2454,-.0176,-.2514;15.9472,.74,-.2947;15.9981,2.1613,.0067;17.1929,2.8283,.1147;19.6965,.0147,.0801;18.468,.7322,-.0044;18.4241,2.1062,.0352;19.6456,2.8615,-.1699;.013,4.2484,.2657;-1.2335,4.9607,.2724;-1.2291,6.3888,.3443;-.0018,7.094,.3661;2.493,4.2784,.3638;1.2521,4.9821,.3801;1.2392,6.379,.4016;2.4722,7.1157,.3316;4.9332,4.2927,.2499;3.7148,4.9882,.3843;3.727,6.4095,.3124;4.9261,7.0783,.0829;7.3841,4.2461,.2705;6.1479,4.9703,.2705;6.1638,6.3908,.176;7.3864,7.0596,.0599;9.8471,4.2627,.4382;8.6162,4.9638,.3716;8.6097,6.3673,.2348;9.847,7.0598,.1757;12.291,4.2615,.4055;11.0711,4.9771,.48;11.0536,6.3963,.3689;12.2992,7.1208,.3232;14.7505,4.3056,.2594;13.5354,4.9897,.3825;13.5324,6.4001,.4194;14.764,7.1005,.3474;17.2171,4.2648,.1781;15.9815,4.9862,.2478;15.9692,6.3877,.2562;17.1732,7.119,-.0943;19.6719,4.273,.1693;18.4312,4.9393,.1749;18.4691,6.3683,-.0946;19.6879,7.1032,.1931;-.0278,8.4886,.2228;-1.2275,9.2132,.2236;-1.2266,10.6477,.2064;-.0138,11.3722,.1009;2.451,8.483,.167;1.2117,9.1804,-.07;1.2375,10.662,-.1553;2.4973,11.3622,.1436;4.9039,8.4824,-.3272;3.6437,9.2316,-.1962;3.695,10.6628,.1103;4.9214,11.3458,.2579;7.415,8.492,-.2218;6.1593,9.2595,-.33;6.1556,10.6592,.1077;7.3658,11.3282,.2665;9.8342,8.4781,-.178;8.6227,9.2353,.0696;8.6152,10.6048,.1907;9.8585,11.3232,.2313;12.3192,8.4683,.0357;11.1116,9.223,-.2701;11.0846,10.657,.0505;12.2874,11.3548,.1339;14.7921,8.5024,.126;13.5594,9.1508,-.212;13.5385,10.697,-.2072;14.7787,11.3823,.0704;17.2133,8.551,.1432;15.9856,9.2363,.1157;15.9883,10.6651,.0749;17.2258,11.3369,.14;19.6627,8.5063,.2164;18.427,9.2235,.2124;18.4322,10.6472,.2527;19.675,11.3553,.264;.0002,12.7506,.0805;-1.2016,13.4891,.1825;-1.2187,14.8907,.0508;-.0087,15.608,-.3454;2.4986,12.7552,.2191;1.2679,13.4317,-.1728;1.2867,14.8954,-.3266;2.4969,15.6162,.0646;4.9208,12.7599,.4092;3.6977,13.469,.331;3.6894,14.9029,.2612;4.9209,15.6053,.2831;7.3794,12.7515,.4028;6.1562,13.4678,.4266;6.1591,14.8831,.3278;7.383,15.5538,.1699;9.8509,12.7327,.3107;8.606,13.4535,.3329;8.5862,14.8501,.1828;9.8135,15.5644,-.1904;12.2997,12.7485,.3313;11.0698,13.4218,.2994;11.0978,14.826,-.0707;12.3365,15.5684,.0567;14.7358,12.7832,.2037;13.5339,13.4737,.3008;13.5273,14.9052,.2245;14.7756,15.6353,.2454;17.254,12.7739,-.0783;15.9677,13.5244,-.0383;15.9993,14.9467,.2585;17.2245,15.6206,.2858;19.6845,12.7793,.2697;18.4808,13.4991,.2089;18.4654,14.8962,.2456;19.694,15.6033,.1881;.0066,17.0831,-.1957;-1.2251,17.7544,.1871;-1.2124,19.1616,.2522;.0233,19.858,.1869;2.4788,17.0205,.1476;1.271,17.759,.0636;1.2654,19.1392,.1803;2.5032,19.8544,.2333;4.9084,17.0035,.1945;3.7082,17.7241,.2496;3.7185,19.1494,.2427;4.9474,19.8666,.1856;7.405,16.9758,-.1892;6.1262,17.7298,-.1334;6.1628,19.1668,.0946;7.3828,19.8447,.0822;9.8488,17.0258,-.0213;8.6421,17.73,.0097;8.6296,19.1275,.0686;9.8563,19.8331,.1361;12.2983,16.9858,-.2698;11.0571,17.7176,-.0254;11.0767,19.1201,.0998;12.3089,19.8456,.1288;14.7955,17.0289,.1468;13.5791,17.7444,-.2128;13.5409,19.1771,.0412;14.7542,19.8709,.0491;17.2306,17.0351,.3178;16.0047,17.7386,.2282;16.0058,19.1563,.0925;17.2165,19.8333,.0747;19.6908,17.038,.2398;18.4586,17.7444,.3174;18.4494,19.1547,.2425;19.6777,19.8727,.2186;-.1132,16.4436,-1.5189;6.7075,17.3101,-1.4184;12.9947,17.3552,-1.4984;1.4003,14.0452,-1.4991;10.4544,15.0623,-1.3907;16.595,13.2027,-1.3134;1.2342,9.8847,-1.3816;6.8904,8.9329,-1.5358;13.5399,9.9353,-1.4298;4.1421,8.8209,-1.5146;10.4321,8.8104,-1.4852;17.8077,6.7166,-1.344;-1.8482,2.573,-1.4663;5.4969,2.597,-1.4219;14.0502,2.5826,-1.3525;1.2982,1.4679,-1.3955;8.7059,1.4994,-1.3826;16.6056,.3204,-1.5161;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4673940</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3515973</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0129187</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8607173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3404814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1174302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4380808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3704545</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0338401</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4435408</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3928700</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0411534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4397061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4151524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0352159</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4388901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4199735</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4385023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4252770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335470</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4384523</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4289306</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4385459</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4328216</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0335640</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4385126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4349543</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333711</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4384630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4359210</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4384645</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4368701</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4385422</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4379263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334983</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.438165</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.513396580355e-2 -3.006591838257e-2 -1.425550846338e-2 2.034411847282e-2 5.047737127715e-2 -3.030512877474e-2 1.344722251283e-4 9.849494910931e-3 -3.421463885676e-2 -5.749769999097e-3 3.302738200400e-2 -6.116515495557e-3 -1.142102732915e-3 -4.895099137180e-3 -2.930396647684e-2 -6.412584377706e-3 8.689357960529e-3 -2.484040748036e-2 3.708189776185e-2 4.154720253791e-2 4.238354318498e-2 3.271066219659e-2 -3.594711249909e-2 -7.747654419240e-3 -2.646387618882e-3 -3.293659005222e-3 -1.925703585486e-3 3.771509112857e-2 -2.775053491172e-2 -1.113445836070e-2 -5.493953241926e-2 5.595005050409e-2 1.377376193681e-3 1.805792404965e-2 -4.621332276838e-2 -5.381618341361e-2 3.884732507889e-2 -5.639535151892e-2 -2.558700180743e-2 -3.959045725791e-2 1.414261057132e-2 -7.141304893910e-2 1.099642775741e-3 3.116935736232e-2 -5.645516478517e-3 4.155979632297e-2 -5.053133156569e-2 -1.358029377951e-2 2.105380250791e-2 6.105117304988e-3 
-1.428547790525e-2 -1.782907309762e-2 5.409163518226e-2 4.686370682442e-2 -1.252201128892e-2 3.666356219300e-2 -5.261880174340e-2 -5.203885353899e-2 -6.713315246438e-2 -1.005222632895e-2 4.989235825140e-2 1.721819372004e-2 2.066824528723e-2 -2.993633797186e-2 1.065554866682e-2 -2.722524032044e-2 -2.473594317833e-2 9.778433758378e-3 5.854384499802e-2 -2.083120451243e-3 -5.479600206351e-2 3.029327319712e-2 2.227983988416e-2 1.977986624867e-2 -3.122228969436e-2 2.120118278177e-2 -4.824052462940e-2 -2.320356973569e-2 -5.369244929622e-3 7.282479342723e-2 -2.455472618847e-3 -1.349242823532e-2 -1.593335093867e-2 -2.277294453224e-4 -1.714743618455e-2 -7.715545863623e-2 -1.740636170599e-2 -1.627998179313e-2 7.385960027905e-2 -2.456826902373e-2 -1.273570654576e-2 -4.320918818603e-2 -3.749283893551e-2 4.179601228671e-2 -5.784935452482e-3 -4.415165955650e-2 7.815078214844e-3 -4.952537472854e-2 -3.823007136056e-3 -1.908083883880e-2 6.566691879624e-2 -2.140138649776e-2 -4.658942353277e-2 -4.500683160722e-5 
-3.623004866384e-2 1.827260344163e-2 5.200105566076e-3 -1.109535432585e-2 3.011955950972e-2 -1.335689498755e-2 1.183903280107e-2 -2.378335940911e-2 -3.988717324934e-3 1.949413538695e-2 5.170861786644e-2 -3.879041193247e-2 3.116753993153e-2 -1.082993818568e-2 1.491483146842e-2 6.363544187240e-2 -1.180675177748e-2 1.123392262307e-2 -7.671940983239e-3 -7.561782143853e-3 1.421598313902e-3 1.824545855517e-2 2.352441519272e-2 1.537379332521e-2 5.820033198463e-3 -1.656317426766e-2 2.287356510031e-2 4.872081012594e-3 -2.104444619250e-2 4.052319932168e-2 6.328429304863e-3 3.468316465962e-3 -3.590746455415e-2 2.909320623474e-2 9.518914459517e-3 -2.975066769192e-2 1.856969144785e-3 1.754105317719e-2 6.106374936633e-2 -2.694380075154e-2 5.250297988905e-2 5.869989943414e-3 -5.026852301223e-3 4.053034195451e-2 -1.774964974292e-2 -1.660985684625e-2 -4.875078365983e-2 2.517757596710e-2 -2.726552937825e-2 6.850874129171e-3 4.142291632177e-3 2.094744602667e-2 6.150262631233e-3 1.424244532877e-2 4.763648128706e-2 
-7.755871792133e-2 -1.325117429346e-2 -1.748640209223e-2 5.064104453088e-2 -1.081335406330e-2 6.167641790062e-2 -1.746282865357e-2 9.224741043062e-3 2.467824952037e-2 -2.277652474579e-2 3.943613237843e-2 1.931423401044e-2 1.718473969956e-2 -5.276800452852e-3 3.459324136539e-2 1.829615340133e-2 -6.857318073588e-2 1.693135690989e-2 -2.197664685281e-2 -1.210134768417e-2 2.868759906704e-2 3.795238303769e-2 1.622883995310e-2 2.971089358538e-2 -3.101619450045e-3 7.906509928030e-3 2.829297314608e-2 1.963120696643e-2 -7.089931885004e-3 1.942634333443e-2 2.763917266011e-3 -1.328730970019e-2 3.668487947124e-3 1.097076012191e-2 -3.746102510174e-2 -5.222048436895e-2 -6.380124088682e-3 6.058521588581e-2 -1.485725815992e-2 2.494977562857e-2 7.772769559346e-3 -3.498666514517e-3 -1.835925992270e-2 -3.452512116664e-2 -1.021856249438e-3 5.609391701957e-4 -2.169630767419e-2 2.600388434428e-2 -1.719745702262e-2 3.498207742613e-2 -4.695818345599e-2 -1.448949326800e-2 2.460033978874e-2 4.598679198298e-2 -7.211045880753e-2 
5.390580606848e-3 2.698296492914e-2 3.371295808490e-4 -5.414190592681e-3 4.088922181913e-2 8.019051021292e-3 3.926276973456e-2 2.401719617476e-2 -5.518350795874e-2 1.529254213772e-4 4.483325343053e-3 -4.125161582190e-2 -9.985780967074e-3 3.406312046015e-3 2.595892704305e-2 -7.479056776889e-2 -3.012322893165e-2 -2.546772762297e-2 1.501596445933e-2 3.302490268549e-2 4.941141955692e-2 -4.338664315199e-3 -7.649195202214e-3 -1.262403881944e-2 -5.036200717741e-2 -6.064969172436e-2 1.635548681684e-3 -2.840749350062e-2 2.572283069488e-2 3.625065871659e-2 -6.793042366570e-3 1.116991749445e-2 2.956239295874e-2 1.694536974261e-2 -2.464123032090e-2 -3.717756675492e-2 -5.736171738911e-3 -1.526096797091e-2 3.019099153015e-2 5.258713309366e-2 1.632819507784e-2 -2.308081357019e-3 -4.089663127731e-3 -1.145564378896e-2 1.964815976907e-2 -1.685490119822e-2 7.505466451727e-3 7.836064781758e-2 -1.690265295779e-2 1.163724870559e-3 4.007993371246e-2 -8.355679942253e-4 -2.019948819382e-2 -1.161620741933e-3 -2.382184371065e-2 
-3.995952222482e-2 -4.983622681304e-2 -5.056759118156e-3 1.666400719684e-2 -5.834801449489e-3 -3.691740288138e-2 -8.031703369643e-3 1.768495222964e-2 2.204294455514e-3 1.117083097916e-2 -2.023481442686e-2 -2.742084002404e-3 -5.195172136228e-3 -6.487375233394e-3 -1.995315872479e-2 -3.627240635874e-2 1.333641562382e-2 -6.203164876724e-3 1.000730410101e-2 -1.208789559814e-2 -2.555568598504e-2 -1.621182091353e-2 -7.909269451700e-4 -2.361986353502e-2 -1.664768774112e-2 2.858922919473e-3 2.670072038285e-2 -3.228414438832e-2 -3.778066507459e-2 4.763446560916e-2 -2.860708947856e-2 -1.875180110921e-2 -3.118402124170e-2 7.388375814204e-4 -2.604575208339e-2 2.627114953600e-3 -2.992450369089e-3 -1.503090711200e-3 7.387542381374e-4 -2.875092999535e-2 6.322781006449e-2 -3.264592548704e-2 -3.844779392757e-2 5.569124976434e-3 -1.078970616711e-2 3.946457029865e-2 2.242352408335e-2 2.707347520012e-2 1.099225821532e-2 -2.568428482036e-2 4.719922044562e-2 2.759902619220e-3 -5.134657648128e-3 1.797913649963e-2 -8.075612008375e-3 
-7.668870133344e-3 -9.249697211205e-4 -3.478343714495e-2 1.792012077270e-2 1.158581771399e-2 -1.603591705382e-2 2.189112154855e-2 1.440872114527e-2 -2.435692808587e-2 -2.507557669449e-2 -7.408888583977e-4 4.831683268970e-2 3.583501830662e-2 9.883070211164e-4 -1.838929594173e-2 -1.604318842849e-2 2.858801590815e-2 2.300788188030e-2 -1.321268917795e-2 1.455583400432e-2 -1.744098748900e-2 -2.753585050770e-2 2.926930932583e-2 -9.924935426623e-3 2.244100118822e-2 -2.651488141314e-2 -2.401887509457e-2 -7.003266711454e-2 2.409767232388e-2 -2.024363719871e-2 4.220725834502e-2 2.225332126657e-2 -1.253056473625e-2 -5.693792773503e-3 7.500455315738e-3 2.093203332655e-2 1.464547153485e-2 -3.251000241522e-2 -5.777641752259e-3 -1.133616986976e-2 1.917373915135e-2 -1.180149476388e-2 4.968083466244e-3 -2.913983162231e-2 1.948050776537e-2 -3.484682650120e-2 6.819400665374e-3 2.116551888405e-2 5.146087397740e-2 1.378467961517e-2 -4.433384031010e-3 -6.999370537109e-2 2.838076359751e-4 4.108360030682e-3 2.434692929453e-2 
1.891522831251e-2 -5.201639379534e-4 9.503513865356e-2 3.391238933979e-2 4.708736413124e-2 -2.082680392264e-2 -3.033578024558e-2 3.163176339048e-2 3.124754900421e-2 3.424330464421e-2 -9.928752069118e-3 -5.740299610304e-2 9.646864300249e-2 -5.548711972373e-2 7.583186817714e-3 -3.784615412099e-2 1.387605365011e-4 1.443507830437e-2 -7.566170023371e-2 2.278163599974e-2 -7.049689183659e-3 -6.292463513327e-3 9.714060295283e-3 -1.714509467026e-2 7.851641997183e-2 -8.608155826611e-3 1.589924957165e-2 -1.324530610686e-2 1.162347613684e-2 9.334386092231e-3 2.682622071333e-2 -4.914216204339e-2 -8.493479411428e-2 2.409398942224e-3 4.791843075008e-2 1.410387163800e-2 9.207316875671e-3 1.259119290162e-2 -1.695121528808e-2 -2.839733548856e-2 1.104693694906e-2 -5.499110686992e-2 -1.958163051772e-2 1.320770740490e-2 -1.793188765768e-2 8.926914133331e-3 -2.965148550556e-3 1.115744350548e-2 4.622673510007e-2 3.581142731972e-2 -3.086148352841e-2 -1.600313226773e-2 1.557721386568e-2 2.554058734702e-3 -5.555847286974e-2 
-6.297499260480e-3 -6.281439668394e-2 2.280035633628e-3 2.123606645606e-2 -8.969538266859e-3 4.178834522092e-2 8.060376805648e-3 7.680625089060e-3 4.996646444545e-2 2.945798579848e-2 4.147515763574e-2 -9.122803682230e-3 3.245416728867e-3 1.495022773487e-2 4.094854095649e-2 2.709598195388e-2 2.994922445976e-2 -5.653044926754e-3 4.900547157793e-2 1.178391788531e-2 1.687671118863e-2 -2.296180796000e-2 8.915444921654e-3 -9.698795087570e-3 2.186516892523e-2 5.176859609405e-3 2.020160037008e-2 1.865585258503e-2 7.789535323565e-3 -3.597444180071e-2 3.060278913357e-2 -4.392435390132e-2 1.987834840736e-2 -2.079770486092e-2 9.548535406504e-3 6.161712643650e-4 1.454409469120e-2 -4.749289032894e-2 -5.614713998942e-2 1.870171695806e-2 1.057991638296e-2 -1.075381935318e-2 4.629668196995e-2 -5.631237179610e-2 2.101707881195e-2 1.573487640355e-2 -3.511178933122e-2 3.409825587821e-2 1.771202516768e-2 3.422293693127e-2 -5.928132606981e-3 2.606591039701e-2 -1.419095698963e-2 -4.833556050918e-2 2.330831075298e-3 
1.615462206693e-2 -4.310007542181e-2 -2.771697219392e-3 1.120013066705e-2 2.070657860355e-2 -8.151122650577e-2 -2.192950559404e-3 -9.522591706532e-3 -1.756129471683e-2 5.699141421815e-2 -2.440904367777e-2 -1.970066383721e-4 2.545647212888e-2 -2.961039879257e-7 1.388356472899e-2 -2.053978589974e-2 -1.758244443123e-2 5.294662682535e-2 1.781897349498e-2 -1.241648960265e-2 -5.075275900476e-3 4.717405737887e-3 -1.876339693120e-3 -1.973188365225e-2 -2.047586085667e-2 1.149029638159e-2 4.573386834100e-3 1.114220640877e-2 -7.187304115878e-3 4.172753186593e-2 -9.650501013323e-3 -2.449582181723e-2 2.493675249751e-2 -4.230145054915e-2 3.258995604935e-2 1.684199987683e-2 7.153274047354e-2 -2.145011939304e-2 1.624079606631e-2 -4.000098774083e-2 4.725428619377e-2 2.390550716309e-2 4.551028625222e-2 -2.023123947681e-2 3.396931007810e-2 -1.936363930333e-2 -2.057554306488e-3 -5.563946099773e-3 -2.748610567465e-2 -8.304287516157e-4 -3.929441507545e-3 6.518593603819e-3 5.525587115360e-2 -5.993572622526e-3 -7.040479991156e-2 
1.163873781509e-2 1.417815646870e-2 1.499478622645e-2 -1.398476289728e-2 2.834783803184e-2 4.258899551532e-2 1.835008045755e-2 -6.935161381587e-2 -3.604669841740e-3 7.494442861533e-2 3.626662243713e-3 6.572550879088e-2 -1.256749835956e-1 1.138753897019e-2 -1.603771837569e-2 -3.064419544837e-2 2.332016133776e-2 -5.603381551752e-4 -1.348215383246e-2 -3.424022502168e-2 -1.497087935639e-2 -2.118996135434e-2 -2.928988081076e-2 -6.562709621222e-2 -6.284874012515e-2 -2.629016456391e-2 5.006401206798e-3 -3.692471289454e-2 1.785343697566e-3 2.502180133510e-2 1.609625303213e-2 3.623493055956e-2 6.629091488075e-2 -2.368864698984e-2 -2.807947789150e-2 5.225538595662e-3 1.183134285850e-2 -7.550988473508e-3 -3.892320362556e-2 -1.653378305707e-2 1.034758669195e-2 1.646938668319e-2 -2.823042420785e-2 -4.137270825961e-2 1.326394524011e-2 5.297295499937e-2 -6.456251007887e-3 3.891409756543e-3 5.840434915925e-3 -1.595159064162e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-3.910228125527e-2 -4.487686154929e-2 7.580830254207e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.256749835956e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.072870874702e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.256749835956e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018621775789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930254978903e-1 5.099344916446e-1 4.612281415177e-1 7.597713353383e-1 4.546887974613e-1 5.057630934862e-1 1.807717529660e-1 4.893780865511e-1 4.936818144036e-2 3.329353989201e-2 4.810875105385e-3 3.069815272961e-2 4.588982976659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019055348857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979812702799e-1 5.064759163682e-1 4.657808272052e-1 7.598903448188e-1 4.547855220708e-1 4.761701053389e-1 1.837217186541e-1 5.118750199926e-1 4.597814032969e-2 2.675103363384e-2 5.210449307530e-3 3.537898372651e-2 4.905601713049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988813182016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871526621011e-1 5.872447681138e-1 3.907755308031e-1 5.860573745961e-1 3.935981712700e-1 5.411077890032e-1 3.016969623690e-1 5.123798333750e-1 5.065007310238e-2 6.313888874523e-2 5.966291082420e-2 5.918044937151e-2 5.616776834095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034327464094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129082339798e-1 5.000475242642e-1 4.621522298803e-1 7.642414470415e-1 4.864142368920e-1 5.032473607421e-1 1.850144562726e-1 4.606653828373e-1 4.887326813349e-2 3.016109193881e-2 9.805930264877e-3 2.555431576504e-2 4.524198608211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013802456152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934203033826e-1 5.100679044522e-1 4.515466303110e-1 7.620321881978e-1 4.602679653258e-1 5.070876034992e-1 1.825660609905e-1 4.860059955965e-1 4.796267943341e-2 3.214936102236e-2 5.241965285549e-3 2.876121706048e-2 4.669258159428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992153405281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958983558740e-1 5.837902651433e-1 3.952558637464e-1 5.915263586424e-1 3.952462753665e-1 4.978731219765e-1 2.916148268161e-1 5.566724954958e-1 5.644254253414e-2 5.692431828740e-2 5.964058821710e-2 6.186535317768e-2 4.940304000350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980805858169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939099745335e-1 5.860740674367e-1 3.950268742080e-1 5.803455570742e-1 3.852832262716e-1 5.066460911384e-1 2.874313502204e-1 5.638899173408e-1 5.323747640375e-2 5.071745564917e-2 6.479722845548e-2 6.396544912959e-2 4.948119030761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019039189975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894340686774e-1 5.112321891537e-1 4.568220323270e-1 7.648416545662e-1 4.632874299330e-1 4.992535118272e-1 1.862215990386e-1 4.841989838686e-1 4.766334673721e-2 3.269556859357e-2 6.059023578898e-3 3.009508660198e-2 4.723469507177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989127931393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772393806131e-1 5.193000629495e-1 4.512799887478e-1 7.543442668511e-1 4.331410649998e-1 5.018357901083e-1 1.777211111348e-1 5.113398126693e-1 4.761526544658e-2 3.182645795489e-2 2.727542790443e-3 3.391531641814e-2 4.684187070977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997286128775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743772527505e-1 5.211518602814e-1 4.418352817142e-1 7.498469184203e-1 4.506585385738e-1 5.061036023982e-1 1.812977131683e-1 5.041340769827e-1 4.662977800546e-2 3.517852018569e-2 3.148619160718e-3 3.439900183252e-2 4.852496530148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007436656895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921855129808e-1 5.117845944379e-1 4.298676217445e-1 7.455330477400e-1 4.727579171489e-1 5.158876421796e-1 1.881479205800e-1 4.856374465560e-1 4.644696925161e-2 3.495794268963e-2 6.407556430561e-3 2.871352482490e-2 4.910896033052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973346878292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917790539301e-1 5.858771795821e-1 3.968836063002e-1 5.716427229069e-1 3.846934797835e-1 5.467181436774e-1 2.934037786514e-1 5.247808059041e-1 4.930555147094e-2 5.810498465491e-2 6.765567038846e-2 5.141555875546e-2 5.108634228616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020380456478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961481880823e-1 5.077616888602e-1 4.601602627646e-1 7.691152448476e-1 4.536854640644e-1 5.018093138261e-1 1.780624983059e-1 4.917965834820e-1 4.857195276534e-2 3.254086963096e-2 3.809323306499e-3 2.993713450201e-2 4.698193204048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019425617474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973499321152e-1 5.070885919907e-1 4.642461342382e-1 7.565636874589e-1 4.590698788681e-1 4.783452011811e-1 1.839614548737e-1 5.103981501880e-1 4.531294415156e-2 2.715639657221e-2 4.885606626844e-3 3.590846786011e-2 4.913917134893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992599692776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883830375750e-1 5.856502627243e-1 3.887206081794e-1 5.928697131919e-1 3.966845729743e-1 5.409577433200e-1 3.016635838717e-1 5.079856284987e-1 5.119538885571e-2 6.259982331812e-2 5.868543766784e-2 5.992112122175e-2 5.728277137705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035923368357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118258917477e-1 5.005522067519e-1 4.622778549940e-1 7.669298123012e-1 4.812631398493e-1 5.010882471237e-1 1.872104340338e-1 4.642116722659e-1 4.867705639345e-2 3.034106758469e-2 9.509590525748e-3 2.585922576958e-2 4.617716901609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014922955401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944078962402e-1 5.098878142774e-1 4.551446791667e-1 7.601631708326e-1 4.646814890450e-1 5.043781389184e-1 1.815195141475e-1 4.836201374074e-1 4.741231926294e-2 3.286499222740e-2 5.223072917133e-3 2.865793023293e-2 4.696180072567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992302847311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936520735997e-1 5.848564175625e-1 3.878855028405e-1 5.961954033280e-1 3.946682939270e-1 5.011471245618e-1 2.926608918339e-1 5.552669191867e-1 5.785920870586e-2 5.870874362880e-2 5.789846341336e-2 6.148598539547e-2 5.001781932720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974700437950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935507499383e-1 5.864655907203e-1 4.020872510976e-1 5.686099672502e-1 3.880262535683e-1 5.047541488377e-1 2.899631916451e-1 5.628029899550e-1 5.165896155269e-2 4.740379825783e-2 6.736148237549e-2 6.345421127573e-2 4.856184147591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012171289356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885077494430e-1 5.120817054964e-1 4.578544833403e-1 7.540338515714e-1 4.595858159993e-1 5.018646944583e-1 1.910287967600e-1 4.852045127912e-1 4.810917654912e-2 3.119935317772e-2 6.860918166674e-3 2.940589017126e-2 4.643434143102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996902618944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775766108944e-1 5.189474312166e-1 4.473872377697e-1 7.603821309938e-1 4.433380689117e-1 5.065087369340e-1 1.741925876089e-1 5.046050909440e-1 4.808250951378e-2 3.237763897939e-2 1.835123580833e-3 3.477935004594e-2 4.689010155053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999573666764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814364034126e-1 5.168679213460e-1 4.431151520160e-1 7.568330162706e-1 4.515909738241e-1 5.007060333249e-1 1.775505400085e-1 5.059204940306e-1 4.564201897138e-2 3.343624577110e-2 2.733579104798e-3 3.485076661056e-2 4.889052207307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994731594555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771431310955e-1 5.196526117250e-1 4.362184528514e-1 7.494988627939e-1 4.500817835401e-1 5.067356232411e-1 1.800199270108e-1 5.080100726277e-1 4.562629949005e-2 3.361111082709e-2 2.663954754147e-3 3.563459914286e-2 4.983516545511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014568223813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940485174033e-1 5.093395717390e-1 4.450430575596e-1 7.591632048703e-1 4.770267650799e-1 5.090947889706e-1 1.843419502954e-1 4.759048100283e-1 4.729125906479e-2 3.239731869162e-2 6.617963889729e-3 2.741131654419e-2 4.688769967643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012597857297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967080771031e-1 5.086262848841e-1 4.484395199809e-1 7.472111755395e-1 4.679271052042e-1 5.045324606970e-1 1.878663553587e-1 4.884883745982e-1 4.730458555812e-2 3.416002496049e-2 5.954056123098e-3 2.787675952044e-2 4.750307776879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023888742835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969042680032e-1 5.066194387326e-1 4.667912460371e-1 7.727741090121e-1 4.540991550762e-1 4.767952989007e-1 1.779753424606e-1 5.098298134716e-1 4.636081561452e-2 2.648687759419e-2 4.532176701897e-3 3.550572232361e-2 4.921447890649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986037596736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905726520976e-1 5.884882585124e-1 3.858094333918e-1 5.737873637947e-1 4.124467988168e-1 5.459166441162e-1 2.938164793692e-1 5.128418772831e-1 4.858339432770e-2 6.257421067048e-2 6.378144381334e-2 5.385450431821e-2 5.356453622503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975014102023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865179220627e-1 5.913174284684e-1 3.919654935495e-1 5.837932212783e-1 3.770930687583e-1 5.485093984038e-1 2.841780428365e-1 5.309021277526e-1 5.122904517984e-2 5.669369046355e-2 5.936243877759e-2 6.108195249798e-2 5.237027199456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978377168167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929818000187e-1 5.838575934773e-1 3.883026573585e-1 5.847907538109e-1 3.958827471107e-1 5.458440830274e-1 2.922169645906e-1 5.162558314883e-1 4.971764066399e-2 5.872747542206e-2 6.389328624743e-2 5.348805019722e-2 5.241828475346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990199772261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921375183012e-1 5.835981415459e-1 3.988160376521e-1 5.831786136519e-1 3.944889395284e-1 5.352075300289e-1 3.017535611716e-1 5.147100110611e-1 5.098607162677e-2 6.277458512878e-2 6.157356503318e-2 5.688816229411e-2 5.408703523729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034753674142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129332892815e-1 5.001454172469e-1 4.678377202150e-1 7.735323997322e-1 4.672146452666e-1 4.754348945284e-1 1.763637394489e-1 5.006232597712e-1 4.692491269040e-2 2.663513670703e-2 7.525594148959e-3 3.094629275438e-2 4.863637235104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999403907717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744869382418e-1 5.188752555510e-1 4.452913750666e-1 7.526426989747e-1 4.466516540597e-1 4.994349443473e-1 1.840977376954e-1 5.085406730062e-1 4.669459205279e-2 3.454263284090e-2 2.246074679240e-3 3.758340932895e-2 4.831592187259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995416439647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766526358938e-1 5.186459205409e-1 4.504563259618e-1 7.514007762799e-1 4.341846640225e-1 5.018251317353e-1 1.814517382285e-1 5.138213298700e-1 4.743119576678e-2 3.362400015795e-2 2.866176526798e-3 3.581221655911e-2 4.724432810378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013018513874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892244774717e-1 5.121661517810e-1 4.427457696887e-1 7.521018267968e-1 4.682560931876e-1 5.155922254140e-1 1.877854668029e-1 4.807050805751e-1 4.970926363962e-2 3.506719279325e-2 5.637573999287e-3 2.814345234619e-2 4.588393937844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009886820216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917722865901e-1 5.111059235541e-1 4.440664781874e-1 7.563366881717e-1 4.639835553366e-1 5.153333658845e-1 1.834869638159e-1 4.809730211428e-1 4.990548036395e-2 3.399681047939e-2 5.352914329616e-3 2.808067120316e-2 4.549266115701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974515875595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896266472741e-1 5.882001187594e-1 3.867625270472e-1 5.747969119849e-1 3.868810200517e-1 5.503730074505e-1 2.917447343999e-1 5.275576439063e-1 5.027127864147e-2 5.886795035199e-2 6.591398971666e-2 5.232642919208e-2 5.119361681908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996973002318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797943947556e-1 5.167345508377e-1 4.554889104299e-1 7.526412934677e-1 4.447933654105e-1 5.009434406143e-1 1.839689082967e-1 4.969418173295e-1 4.868380327740e-2 3.594364892011e-2 3.442239358383e-3 3.237728379306e-2 4.521934582744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997905952408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789805298190e-1 5.172404709234e-1 4.438225877968e-1 7.623304071071e-1 4.485116966819e-1 5.012381221652e-1 1.767216126810e-1 5.050763288192e-1 4.680079527170e-2 3.294053861155e-2 2.692726597706e-3 3.413167387613e-2 4.741846205749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999856227591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767168230645e-1 5.191909547851e-1 4.422242947148e-1 7.571866258937e-1 4.521206615481e-1 5.058154997293e-1 1.771629445236e-1 5.037080458762e-1 4.668128071961e-2 3.493723941569e-2 2.166276689305e-3 3.382638732006e-2 4.811919331140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996179328106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800940317094e-1 5.174765279384e-1 4.512518199944e-1 7.593413786482e-1 4.381597324073e-1 5.021886090788e-1 1.748585577782e-1 5.080954077766e-1 4.776016104377e-2 3.521478397255e-2 2.086618117667e-3 3.299390932642e-2 4.665779031450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001768822162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824707446763e-1 5.152911853586e-1 4.487938209323e-1 7.684257177357e-1 4.475681668219e-1 4.973159166988e-1 1.717987439167e-1 5.050118413850e-1 4.632914174400e-2 3.542836570024e-2 2.097929049676e-3 3.344258547166e-2 4.779466267086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997767859587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844057136858e-1 5.150910410343e-1 4.486976712460e-1 7.654977057474e-1 4.493585416114e-1 5.077323459754e-1 1.670159635245e-1 4.959108294416e-1 4.849656079071e-2 3.579906129615e-2 1.956323802399e-3 3.243523083533e-2 4.537087059608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000329717438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840091671747e-1 5.149190770164e-1 4.443913101287e-1 7.689566897211e-1 4.514925284848e-1 5.096669815833e-1 1.681489558837e-1 4.949766613723e-1 4.877899758509e-2 3.587509202702e-2 1.687916281776e-3 3.196748171832e-2 4.545885846054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992276305302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770498847005e-1 5.182230551721e-1 4.498370260723e-1 7.485722119699e-1 4.441779615928e-1 5.054810562255e-1 1.858914802194e-1 4.975605350868e-1 4.901828449941e-2 3.580218936858e-2 2.959338465759e-3 3.190487887801e-2 4.579840305102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013516519473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905479273332e-1 5.109009405151e-1 4.751170127364e-1 7.507373079035e-1 4.411783896258e-1 4.690876324263e-1 1.918025376974e-1 5.221459675050e-1 4.585052485674e-2 2.526664694789e-2 6.718137832470e-3 3.561375988655e-2 4.854973420653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998790486971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775238442542e-1 5.183061752393e-1 4.444476595350e-1 7.611918343230e-1 4.455702673807e-1 5.035584429530e-1 1.755079696352e-1 5.065106098268e-1 4.733161616764e-2 3.336723502667e-2 1.939169832115e-3 3.600960373096e-2 4.752605906667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993576675137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793292518621e-1 5.189426211381e-1 4.493440245133e-1 7.458766444820e-1 4.453156172604e-1 4.992029372980e-1 1.830333662181e-1 5.084615587223e-1 4.701777219768e-2 3.248925380366e-2 3.904211850124e-3 3.328315633217e-2 4.737625945880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016364221579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991502845846e-1 5.049739093573e-1 4.923703946901e-1 7.455634096193e-1 4.484228672101e-1 4.535779444146e-1 1.969303385285e-1 5.141383636443e-1 4.531453900256e-2 2.509648455078e-2 8.571311806304e-3 3.475471850676e-2 4.749965566338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995252918513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758227699300e-1 5.193634687227e-1 4.468373722240e-1 7.466642150753e-1 4.400922609076e-1 5.080845016075e-1 1.867118146802e-1 5.045470195475e-1 4.874533872626e-2 3.625884547398e-2 3.192100587853e-3 3.290010877973e-2 4.603310225048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991819214145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753023053219e-1 5.215431927767e-1 4.418343331711e-1 7.495537129216e-1 4.439932090597e-1 5.050679920405e-1 1.788657423137e-1 5.110903530888e-1 4.766602314957e-2 3.258289416388e-2 2.569002828220e-3 3.385768682481e-2 4.789276648424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998745259105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753846061032e-1 5.199145995744e-1 4.513355732107e-1 7.499426088409e-1 4.400742721863e-1 5.000561191151e-1 1.803212694905e-1 5.129962215343e-1 4.711933642688e-2 3.217234387238e-2 2.853800084722e-3 3.878593401043e-2 4.778857465512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025356850140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044698424521e-1 5.009681856687e-1 4.777724986657e-1 7.758481488155e-1 4.512118427322e-1 4.660962310049e-1 1.777460896086e-1 5.091022894575e-1 4.589120775790e-2 2.658240827283e-2 6.380951200443e-3 3.537266913653e-2 4.791448536732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997742815222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772120263575e-1 5.189164810511e-1 4.437119145992e-1 7.571313911393e-1 4.442157568283e-1 5.060958158188e-1 1.790128868126e-1 5.075028114940e-1 4.716811882888e-2 3.440420756984e-2 2.029248356015e-3 3.268740399665e-2 4.765475237013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994850583143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811211075361e-1 5.170950202315e-1 4.458194169242e-1 7.602415212499e-1 4.446747575794e-1 5.044479555183e-1 1.749117330689e-1 5.040320240784e-1 4.781039309212e-2 3.344392605181e-2 2.473482818638e-3 3.214341656617e-2 4.663582842725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003170275474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825531192107e-1 5.156384790271e-1 4.530141233518e-1 7.520923823885e-1 4.445725079536e-1 5.020044495445e-1 1.785291678901e-1 5.061330082673e-1 4.814475441007e-2 3.316820040313e-2 3.125042842876e-3 3.751645779535e-2 4.667858238891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022345457697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027840947054e-1 5.035858252631e-1 4.815460099112e-1 7.584244265666e-1 4.528129357382e-1 4.638912598476e-1 1.874293390896e-1 5.107488136786e-1 4.541256494058e-2 2.549797473615e-2 7.339188116725e-3 3.499354146753e-2 4.787948363591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996812733946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796008185241e-1 5.174150694693e-1 4.487205251962e-1 7.546110090754e-1 4.449811955242e-1 5.053513381151e-1 1.788137628744e-1 5.023027652940e-1 4.832078470234e-2 3.504220083858e-2 2.910797208669e-3 3.243578618953e-2 4.630668093403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993588542361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808179677436e-1 5.179372460637e-1 4.445870383066e-1 7.599857335719e-1 4.472574937659e-1 5.033262305995e-1 1.715491572042e-1 5.060299395001e-1 4.696534470138e-2 3.291827456995e-2 1.968941389944e-3 3.256755845727e-2 4.767761648706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993618255734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775454603963e-1 5.191975733436e-1 4.493745154599e-1 7.520946256389e-1 4.443335470134e-1 4.985980314154e-1 1.804795640803e-1 5.075941738350e-1 4.732923053507e-2 3.253058759886e-2 3.540801237620e-3 3.398351927813e-2 4.701662590187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995711430261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771106963594e-1 5.179014014989e-1 4.573652008452e-1 7.477778660012e-1 4.447064808165e-1 4.965719145693e-1 1.884612757205e-1 4.989068374683e-1 4.840792478339e-2 3.537125402889e-2 4.749806996579e-3 3.303581324203e-2 4.534495793028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011298887231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901160735167e-1 5.110769534082e-1 4.716857934063e-1 7.595089092225e-1 4.438318248387e-1 4.694920925440e-1 1.855211250938e-1 5.188254882997e-1 4.577674670224e-2 2.587530941549e-2 6.294614005380e-3 3.478090040437e-2 4.851305637371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996644578017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771267449196e-1 5.189771356703e-1 4.433687118527e-1 7.524610433438e-1 4.493911727403e-1 5.086264036442e-1 1.787896376114e-1 5.022573504413e-1 4.801413226674e-2 3.450202476438e-2 2.693719175660e-3 3.400147021151e-2 4.643503137478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997588159634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799892832953e-1 5.176553969848e-1 4.457999471621e-1 7.666053044016e-1 4.491476546837e-1 5.060434817834e-1 1.705610401508e-1 4.993814137695e-1 4.834720015069e-2 3.386720890603e-2 1.916949246534e-3 3.190931579266e-2 4.636396330697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001111581714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766094246193e-1 5.191536854752e-1 4.517952993079e-1 7.579816468708e-1 4.458128825238e-1 4.948039007430e-1 1.811366091815e-1 5.064618820938e-1 4.620674559588e-2 3.564438012386e-2 3.084782189990e-3 3.430742180198e-2 4.811292118668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002140434046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824781561281e-1 5.156078784407e-1 4.468316456161e-1 7.601606191360e-1 4.513314769660e-1 4.978355079823e-1 1.758816963433e-1 5.051164702816e-1 4.642108403574e-2 3.362937139755e-2 2.628907551583e-3 3.628156163373e-2 4.793605853344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994284741740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756082552652e-1 5.198762536806e-1 4.428425895795e-1 7.504896989399e-1 4.382506026975e-1 5.096933350306e-1 1.808063428400e-1 5.088014751900e-1 4.843454890257e-2 3.430872274499e-2 2.357831986690e-3 3.602861541986e-2 4.678646946212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015841939617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957887626041e-1 5.087830739672e-1 4.397451742196e-1 7.569065709942e-1 4.763090498356e-1 5.122102370803e-1 1.868262335897e-1 4.774060366597e-1 4.790587337652e-2 3.420154696582e-2 5.953546506516e-3 2.677962246877e-2 4.702621134842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983105625167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894081623808e-1 5.869541447398e-1 3.844020913922e-1 5.790311958456e-1 3.981782372201e-1 5.492961525615e-1 2.966906183543e-1 5.171819611659e-1 5.034762469530e-2 6.145648739375e-2 6.313849441664e-2 5.367052605845e-2 5.334992894206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016671089205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894360201484e-1 5.117127965693e-1 4.730686189984e-1 7.570562149257e-1 4.448578899325e-1 4.725257365660e-1 1.867477595215e-1 5.164381198269e-1 4.591976166862e-2 2.532384921583e-2 6.109023268921e-3 3.886759096024e-2 4.860770760249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015843716010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894119263295e-1 5.131356326413e-1 4.754445245739e-1 7.619400601953e-1 4.345346460997e-1 4.721628682794e-1 1.771791013431e-1 5.264238545603e-1 4.652332272596e-2 2.589943184052e-2 4.641382450783e-3 3.928043431045e-2 4.926653066011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979968164520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897031845644e-1 5.869968119233e-1 3.869374343324e-1 5.819328421464e-1 3.863279592415e-1 5.485024877055e-1 2.946530157266e-1 5.232499138083e-1 5.125653571800e-2 5.952956111108e-2 6.247549550830e-2 5.501003694751e-2 5.339288578627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015002759545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948718846515e-1 5.080174759351e-1 4.392900461536e-1 7.579835978829e-1 4.707586482000e-1 5.125741516156e-1 1.880164200778e-1 4.823679245980e-1 4.735876333892e-2 3.372258362120e-2 5.788112830374e-3 2.709177988975e-2 4.716137075073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011568389246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905900096709e-1 5.096771275324e-1 4.564812076377e-1 7.604194031441e-1 4.458357222190e-1 5.049224162662e-1 1.851400045448e-1 4.959346904077e-1 4.900761360150e-2 3.186589827418e-2 5.999560567595e-3 2.938802676321e-2 4.630670861722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995973873684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753268352103e-1 5.204377368137e-1 4.366560569340e-1 7.530580526281e-1 4.521382312318e-1 5.079778771402e-1 1.769134281934e-1 5.080486486459e-1 4.623689146583e-2 3.388367073636e-2 2.276520310887e-3 3.401220587271e-2 4.900771850046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995220921858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766503841699e-1 5.190106453228e-1 4.363852411349e-1 7.575457762392e-1 4.550580622090e-1 5.077669014628e-1 1.757221468145e-1 5.031154688425e-1 4.599503079275e-2 3.392206976846e-2 2.621443800636e-3 3.289225883191e-2 4.853549246854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016962369494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968566328776e-1 5.090809583972e-1 4.627959750800e-1 7.547688253047e-1 4.492862344029e-1 5.102022735088e-1 1.815651012782e-1 4.887432003517e-1 5.021594945090e-2 3.464001739431e-2 4.752051254120e-3 2.826033075134e-2 4.579481944163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036539888259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.085568967940e-1 5.057008755573e-1 4.671279373100e-1 7.624981639738e-1 4.937250145899e-1 5.006773040895e-1 1.801211975132e-1 4.565911424904e-1 4.917899295253e-2 3.007263526110e-2 1.125636337694e-2 2.493789100595e-2 4.609547334402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976196376291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884095339678e-1 5.900275982873e-1 3.900289438931e-1 5.673302923873e-1 3.968548601092e-1 5.203580132291e-1 2.866496457765e-1 5.576927264271e-1 5.283474273230e-2 5.064349123347e-2 6.404062874531e-2 6.236794349633e-2 4.895795600598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995113149520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956677765835e-1 5.855456037981e-1 3.928248436045e-1 5.859797065885e-1 4.000166948664e-1 5.102326826398e-1 2.936960946089e-1 5.466072043810e-1 5.706767056750e-2 5.892910838980e-2 5.847974174285e-2 6.161932632474e-2 4.844669542459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024999024338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000570213648e-1 5.074379733288e-1 4.638908885752e-1 7.539266927936e-1 4.595289951207e-1 5.038010717645e-1 1.832320378816e-1 4.878238271056e-1 4.968591673449e-2 3.392753947891e-2 4.848473336088e-3 2.977411323871e-2 4.706447361524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990275743761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986091199324e-1 5.813377219504e-1 3.974013775980e-1 5.987059338389e-1 3.804089274620e-1 5.375010118884e-1 2.934543353462e-1 5.232973204333e-1 5.205821560622e-2 5.731934833771e-2 5.653132802017e-2 5.880742307049e-2 5.484368027642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976366397859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862276932118e-1 5.900470327910e-1 3.871755400109e-1 5.499967695277e-1 4.122842235063e-1 5.453135374873e-1 3.056091153250e-1 5.151557172726e-1 4.711131977411e-2 6.285671379245e-2 6.908797517301e-2 5.234454620978e-2 5.315621377746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021447065022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007517676612e-1 5.047965494778e-1 4.706437193822e-1 7.608947772557e-1 4.522385533218e-1 4.737268864414e-1 1.848797734664e-1 5.105088524154e-1 4.603373418843e-2 2.612790397831e-2 6.243316984732e-3 3.566156067826e-2 4.893966977054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993476769608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775634260457e-1 5.181270707524e-1 4.558446367729e-1 7.523200277650e-1 4.419115227076e-1 4.945955121275e-1 1.819428981476e-1 5.061554284401e-1 4.761893931043e-2 3.079101558495e-2 3.746847423274e-3 3.631570347992e-2 4.654374105101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978733677971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871851674246e-1 5.904939325801e-1 3.820208274130e-1 5.658585644473e-1 4.146963841140e-1 5.490689727785e-1 2.908978422998e-1 5.188274704709e-1 4.725383088928e-2 6.167434711439e-2 6.593771930539e-2 5.073513024545e-2 5.408348888888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995537421223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.009764838856e-1 5.808825119498e-1 4.004489058892e-1 5.930685642560e-1 3.920482116719e-1 5.339873421877e-1 2.947125441570e-1 5.181186066465e-1 5.132433171850e-2 5.768424091981e-2 5.945648170416e-2 5.862368082731e-2 5.420551540962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018971871906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002548129196e-1 5.045920713655e-1 4.948750647782e-1 7.498782521166e-1 4.495766798239e-1 4.497149506152e-1 1.944378605955e-1 5.148368730758e-1 4.507134445686e-2 2.421302308403e-2 8.303474560796e-3 3.571573158385e-2 4.750173293057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995702153749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845557325509e-1 5.161137144948e-1 4.499938585955e-1 7.535725675151e-1 4.490305815081e-1 4.965460944103e-1 1.783877470058e-1 5.043291494495e-1 4.693851992329e-2 3.194481961726e-2 3.514545375315e-3 3.363721224198e-2 4.713761106088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974634393762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836068543124e-1 5.923001265773e-1 3.941473268738e-1 5.643971415562e-1 3.936000841095e-1 5.441070771389e-1 2.960806421524e-1 5.272502435667e-1 4.825652280296e-2 5.893643856741e-2 6.609418588959e-2 5.312604995037e-2 5.273170026439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029358746848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021487179769e-1 5.087678005359e-1 4.417428974168e-1 7.657808569936e-1 5.091076132382e-1 5.138205816392e-1 1.777658458505e-1 4.502768018499e-1 4.848386586872e-2 3.137493658293e-2 1.048551625962e-2 2.356198195093e-2 4.604133068511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993864045976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788073070286e-1 5.173980863528e-1 4.552252939126e-1 7.435518365332e-1 4.397997190599e-1 5.049107304495e-1 1.887599901293e-1 4.990243256435e-1 4.957799801931e-2 3.547276302779e-2 3.515850090490e-3 3.258370880258e-2 4.523643692603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990149242390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764355577995e-1 5.196824444175e-1 4.472820167679e-1 7.508406998821e-1 4.430035072952e-1 5.042601768940e-1 1.789019716261e-1 5.058108240023e-1 4.772514709471e-2 3.326642918920e-2 3.167023468692e-3 3.323169795863e-2 4.654174599413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034727953762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157330410211e-1 4.983329884384e-1 4.649881273580e-1 7.553608358247e-1 4.809212201705e-1 4.976688867212e-1 1.945386698355e-1 4.670313128801e-1 4.851984232536e-2 2.811007018786e-2 1.141259372004e-2 2.692224630507e-2 4.518811897418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984731365743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.815521353325e-1 5.892715302006e-1 3.938284341702e-1 5.793908877583e-1 3.914551450676e-1 5.384534402843e-1 3.048149440667e-1 5.169624111103e-1 5.065300104904e-2 6.186162540630e-2 6.091039224854e-2 5.967062112151e-2 5.590679792755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021127877842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027482525146e-1 5.044642160181e-1 4.764558124403e-1 7.537069603715e-1 4.548839658782e-1 4.675394277689e-1 1.895400950483e-1 5.094223602210e-1 4.568905378107e-2 2.583804181963e-2 6.759387808307e-3 3.560176966590e-2 4.847853450581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018239490421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973385472172e-1 5.061513603374e-1 4.679349704013e-1 7.541331676460e-1 4.491143181269e-1 4.914121840151e-1 1.943853707834e-1 4.953599563278e-1 4.806779987866e-2 3.051719281688e-2 6.815207100772e-3 3.113562264982e-2 4.587379311933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011676203798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910180617960e-1 5.098148230434e-1 4.581308806124e-1 7.542230091702e-1 4.474059925807e-1 4.972029913571e-1 1.938553641724e-1 4.964870192105e-1 4.803568151813e-2 3.107895226567e-2 6.913367375008e-3 3.115720452972e-2 4.635285616654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991393191428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936458280386e-1 5.825404454482e-1 3.903505490444e-1 5.911268394284e-1 3.964668951916e-1 4.859554683143e-1 2.968080927224e-1 5.664088227460e-1 5.466961777048e-2 5.259003131027e-2 6.359413593525e-2 6.531212735863e-2 5.192433811972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993555269314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034198895420e-1 5.788087177654e-1 3.998671776862e-1 5.908948911010e-1 4.030231966235e-1 4.786299105467e-1 2.975639897184e-1 5.566718137537e-1 5.445346199420e-2 5.131126789499e-2 6.413861010414e-2 6.439854693859e-2 5.037379564533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008986822431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907299110809e-1 5.109554258102e-1 4.568742282192e-1 7.534272391460e-1 4.450767435125e-1 4.999859707697e-1 1.922534035285e-1 4.953335753557e-1 4.872415416269e-2 3.250103742771e-2 6.200700112944e-3 3.078911977998e-2 4.613531352468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016619803164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895224589792e-1 5.116369896266e-1 4.650150588696e-1 7.600961831951e-1 4.425828320565e-1 4.809647411450e-1 1.829796651472e-1 5.212947980546e-1 4.644375549005e-2 2.634320145880e-2 4.712540783894e-3 3.599991495750e-2 4.902766339988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998541087794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755570308375e-1 5.204173018623e-1 4.331413164935e-1 7.559338403006e-1 4.468481477708e-1 5.112329457177e-1 1.792158786048e-1 5.084147889035e-1 4.716980970573e-2 3.413563487911e-2 2.364960906474e-3 3.549247480439e-2 4.861695700757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994589758010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750257090158e-1 5.208398027260e-1 4.442323062345e-1 7.501727844356e-1 4.426590108918e-1 5.021746704201e-1 1.817204684111e-1 5.102828107194e-1 4.670201175896e-2 3.382623518755e-2 3.272289208521e-3 3.510633887037e-2 4.857532012992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016180546795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937397950606e-1 5.091646764139e-1 4.647929058817e-1 7.626402455706e-1 4.440810435074e-1 4.807282334821e-1 1.805427431835e-1 5.183628849837e-1 4.623812857088e-2 2.667331267787e-2 4.665676266689e-3 3.563684449770e-2 4.891405669889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956341783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735472829586e-1 5.215160550699e-1 4.452749098371e-1 7.522199617374e-1 4.410917644912e-1 5.098898456970e-1 1.782600188848e-1 5.078349071065e-1 4.839913564865e-2 3.424653428021e-2 2.234700992993e-3 3.348771889502e-2 4.695350618353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992824973349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748401405734e-1 5.204178531514e-1 4.457637668193e-1 7.516012966777e-1 4.355947469174e-1 5.040166862835e-1 1.789364467618e-1 5.164049362869e-1 4.764194010859e-2 3.317495828958e-2 2.385643376634e-3 3.440768875654e-2 4.763886934585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996689342291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782266607182e-1 5.179263156261e-1 4.465360833097e-1 7.620149322447e-1 4.421730070480e-1 5.033586998770e-1 1.737599677190e-1 5.082777399797e-1 4.705320513315e-2 3.305690341056e-2 1.855424841428e-3 3.496208360600e-2 4.748831877719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998206324548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802242976083e-1 5.175149233445e-1 4.449914467228e-1 7.626070772824e-1 4.438581841442e-1 5.061509579909e-1 1.715736129510e-1 5.079111220801e-1 4.693403000735e-2 3.280447721325e-2 1.675554831391e-3 3.424670613185e-2 4.771393424016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020633367556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960030751865e-1 5.080041605972e-1 4.665413163572e-1 7.622130903246e-1 4.502641330400e-1 5.031607186668e-1 1.800212002105e-1 4.897141143108e-1 5.008808594045e-2 3.492810075747e-2 4.999255282931e-3 2.876352359486e-2 4.593259328694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993112064418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736086317757e-1 5.202358178185e-1 4.360149511655e-1 7.523749531160e-1 4.510814232485e-1 5.120636933375e-1 1.819298937543e-1 5.004719034045e-1 4.731052210561e-2 3.558907165199e-2 2.898246485634e-3 3.203331384333e-2 4.749964271059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017342322629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973782585997e-1 5.067958447774e-1 4.542029439182e-1 7.482105756958e-1 4.797883886889e-1 5.067942778956e-1 1.929200436370e-1 4.698696752692e-1 4.747840577908e-2 3.226808768421e-2 7.440844220602e-3 2.817436111681e-2 4.602061534678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998583928450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030112856256e-1 5.791278211794e-1 3.965882034309e-1 6.028191921315e-1 3.932811872242e-1 5.076592594224e-1 2.926702265479e-1 5.416729146938e-1 5.854675142407e-2 6.176637057792e-2 5.610667019371e-2 5.602084204767e-2 4.931320395088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019269071062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910492177790e-1 5.130662896072e-1 4.697400465352e-1 7.518323950558e-1 4.679232198172e-1 4.957230905576e-1 1.879128092836e-1 4.795450712425e-1 4.820176297800e-2 3.345925719511e-2 7.268275829364e-3 2.696232209548e-2 4.658531308585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980591631558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895227158236e-1 5.890011143515e-1 4.148996266715e-1 5.565560954913e-1 3.886724607605e-1 5.061778629286e-1 2.982111365062e-1 5.567440736668e-1 5.204005596017e-2 4.838601780745e-2 6.889794411009e-2 6.493398416535e-2 4.654854331506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993927676838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000344857130e-1 5.806503432780e-1 3.932753127986e-1 6.031848757550e-1 3.918437368691e-1 5.129259846263e-1 2.899739612259e-1 5.425114016836e-1 5.875969014930e-2 6.221853194667e-2 5.457027119706e-2 5.473680999815e-2 4.924227159708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016905806341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974890798327e-1 5.060374147468e-1 4.551110354312e-1 7.507496926041e-1 4.825097351315e-1 5.061924777704e-1 1.922754330458e-1 4.655494715228e-1 4.746888634354e-2 3.301520072437e-2 7.683044862365e-3 2.735887681730e-2 4.546545750849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994284075306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819800308372e-1 5.170685165956e-1 4.503135426239e-1 7.596242297014e-1 4.428196482880e-1 5.008653923561e-1 1.729164514129e-1 5.076939279897e-1 4.726899954577e-2 3.167457911280e-2 2.300190010261e-3 3.247066677302e-2 4.728790005886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991394737593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766405776295e-1 5.192963370011e-1 4.377235618047e-1 7.502790683053e-1 4.481193292677e-1 5.076716138149e-1 1.822253382540e-1 5.053648927083e-1 4.607479844591e-2 3.293292878068e-2 2.963301300721e-3 3.334048387592e-2 4.876250640454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995424903506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794556434221e-1 5.188962822145e-1 4.407446623377e-1 7.500838388843e-1 4.545995353626e-1 5.053983074735e-1 1.799408602188e-1 5.021205674800e-1 4.581953406394e-2 3.330923407880e-2 3.492222761968e-3 3.301475284503e-2 4.854946236272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994320901793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777989591814e-1 5.186066275905e-1 4.488936541421e-1 7.553006827330e-1 4.387008841738e-1 5.071868103892e-1 1.768867619702e-1 5.063238214343e-1 4.821009484971e-2 3.345748901257e-2 2.642781292192e-3 3.352155750250e-2 4.679077752197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994321287209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823370493898e-1 5.167471463950e-1 4.481021673692e-1 7.608270761923e-1 4.463245941202e-1 4.994954097150e-1 1.721077111701e-1 5.068126046062e-1 4.657510161309e-2 3.244826462263e-2 2.136675101634e-3 3.258944645170e-2 4.781804046238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995864643590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813962692532e-1 5.172279877750e-1 4.448254065989e-1 7.599732688035e-1 4.483357867722e-1 5.069016270202e-1 1.727744359885e-1 5.035079826552e-1 4.737036390487e-2 3.219865761866e-2 1.826185329678e-3 3.227492510615e-2 4.725174676378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994845263647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796782686800e-1 5.174484092029e-1 4.496109923120e-1 7.543999719985e-1 4.461616836915e-1 5.019999750568e-1 1.794736402777e-1 5.026006708008e-1 4.764260498376e-2 3.237268149757e-2 3.054322486302e-3 3.373284006785e-2 4.666920259122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019189730593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999757189803e-1 5.060747730602e-1 4.792653171633e-1 7.525245175115e-1 4.491255820610e-1 4.663506180298e-1 1.882888446569e-1 5.152237262145e-1 4.548904636716e-2 2.508641403442e-2 6.457296178798e-3 3.662099958512e-2 4.870687675040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996530529981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761653580467e-1 5.197416950693e-1 4.428923632214e-1 7.537531057337e-1 4.470033038373e-1 5.079998930880e-1 1.794798099891e-1 5.043653179733e-1 4.830360806661e-2 3.375305699671e-2 2.612949948040e-3 3.376790178219e-2 4.669216622905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994932426362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796599877135e-1 5.177299336414e-1 4.500982044900e-1 7.558569442608e-1 4.415595791600e-1 5.022431580366e-1 1.781840005613e-1 5.054412549659e-1 4.792272500082e-2 3.341992312413e-2 2.907628801106e-3 3.325759975901e-2 4.665148684742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019769035240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991762247985e-1 5.069210261799e-1 4.532970774247e-1 7.542165172842e-1 4.788158238617e-1 5.000708553101e-1 1.874500041307e-1 4.778386117790e-1 4.710113283385e-2 3.283698455949e-2 6.387956150514e-3 2.870241607304e-2 4.695440485478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995315793420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948846379757e-1 5.843708587850e-1 3.915943471399e-1 5.920471147474e-1 4.059397375403e-1 5.357838689060e-1 2.933452807248e-1 5.126427938292e-1 4.972958605459e-2 6.328287065856e-2 5.717026818515e-2 5.782970462948e-2 5.669472424356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997106777800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748002415284e-1 5.204039590448e-1 4.498204565949e-1 7.578339749548e-1 4.419728116556e-1 4.989951382947e-1 1.800853012244e-1 5.066456909535e-1 4.768215299178e-2 3.417377002547e-2 2.271217744023e-3 3.516713297792e-2 4.725492981014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009062726416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861963769635e-1 5.150504549414e-1 4.756427818407e-1 7.538078210620e-1 4.426188157352e-1 4.671635073848e-1 1.854927769893e-1 5.212260769287e-1 4.573364214151e-2 2.496851129173e-2 6.487774501995e-3 3.571334303990e-2 4.896084359539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971526517463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946181204463e-1 5.880951847446e-1 3.991870184632e-1 5.700692665445e-1 3.873663288665e-1 5.454463651336e-1 2.836498058547e-1 5.267377712676e-1 5.002137201050e-2 5.527812221830e-2 6.498837224318e-2 5.586323126670e-2 5.020555840298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037284801536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156950928240e-1 4.974552643544e-1 4.731012869983e-1 7.730989923254e-1 4.716391346138e-1 4.705754478610e-1 1.807220719340e-1 4.947289306184e-1 4.638843514760e-2 2.674060115662e-2 9.205632106586e-3 2.951551865630e-2 4.841839293966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021637359773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936390877263e-1 5.100850541927e-1 4.478018309440e-1 7.683112829726e-1 4.698925710953e-1 5.013691757052e-1 1.760789168841e-1 4.886826990031e-1 4.723337098520e-2 3.667143379878e-2 4.955291995270e-3 2.882644597378e-2 4.809019849660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006200595379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817490661211e-1 5.146405031232e-1 4.442098817907e-1 7.715092823271e-1 4.526120786303e-1 5.013864820747e-1 1.737430534781e-1 5.001979509252e-1 4.652296037879e-2 3.435796746783e-2 1.780118384138e-3 3.577119962119e-2 4.772005105668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999824737338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779142182528e-1 5.175628724744e-1 4.472149136953e-1 7.515826007518e-1 4.515413848303e-1 4.992824798799e-1 1.834042282435e-1 5.029368449293e-1 4.687364328394e-2 3.502216199819e-2 2.893915755354e-3 3.603642333623e-2 4.755904990698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993820017994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766390695890e-1 5.199351526985e-1 4.457765435188e-1 7.507873172798e-1 4.426800550367e-1 5.099590953468e-1 1.798879283037e-1 5.020867344661e-1 4.913271197662e-2 3.377345001085e-2 2.486744633373e-3 3.447912823337e-2 4.619608690082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981675103457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888602169487e-1 5.869474077086e-1 3.863291803020e-1 5.892525278855e-1 3.900671819882e-1 5.476452894908e-1 2.885186792655e-1 5.233400361376e-1 5.041686670220e-2 6.072268344628e-2 5.891678564763e-2 5.621829366298e-2 5.443995427058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983070280358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909445787171e-1 5.875588654840e-1 3.873485403460e-1 5.795887664476e-1 3.929039587403e-1 5.492033173320e-1 2.910127050318e-1 5.220404392500e-1 5.043512969289e-2 5.980965890559e-2 6.448208942670e-2 5.563373470261e-2 5.210849628143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013836136193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913417787097e-1 5.120811679515e-1 4.703875127681e-1 7.613907829851e-1 4.429077906605e-1 4.726315404542e-1 1.804124588159e-1 5.214345663531e-1 4.636268815274e-2 2.546163275010e-2 5.155708860960e-3 3.528516560099e-2 4.898334213061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996866723446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776054607838e-1 5.185281628217e-1 4.466747496405e-1 7.536826579541e-1 4.449688433587e-1 5.062166953263e-1 1.789848304663e-1 5.057018910273e-1 4.798803029984e-2 3.339353884479e-2 2.430820174853e-3 3.393522115825e-2 4.675582158986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997335115072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787840572909e-1 5.183161948341e-1 4.410907843438e-1 7.585049090578e-1 4.441868196422e-1 5.083691240419e-1 1.758351400234e-1 5.085788775307e-1 4.719172162789e-2 3.309317921605e-2 1.849902246457e-3 3.352420380374e-2 4.801020141257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012957690461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910778971445e-1 5.107859953459e-1 4.406976503261e-1 7.566121916012e-1 4.700700046847e-1 5.140969443492e-1 1.835473211039e-1 4.845538633221e-1 4.795053394596e-2 3.348983780396e-2 5.138340799832e-3 2.787766322970e-2 4.705944680406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994778566642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777879732567e-1 5.191820115928e-1 4.478648334936e-1 7.537517851468e-1 4.410600086246e-1 5.092322058685e-1 1.767953084678e-1 5.044484558495e-1 4.859654656910e-2 3.382122647112e-2 2.518833036860e-3 3.330276992797e-2 4.641660833690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993699435158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801564356839e-1 5.183060326344e-1 4.396087140926e-1 7.514113732599e-1 4.502255828452e-1 5.054889008864e-1 1.787678198848e-1 5.057365430374e-1 4.579260381024e-2 3.322484144854e-2 3.079892300031e-3 3.299161584185e-2 4.890907943295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978790276121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916796623616e-1 5.859331457079e-1 4.220271607591e-1 5.602260670791e-1 3.903106661237e-1 4.974788917382e-1 2.958634406549e-1 5.573460994534e-1 5.165240499992e-2 4.708333336973e-2 6.871468266109e-2 6.338763335889e-2 4.708708785331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017195499720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933378326825e-1 5.106627715523e-1 4.616282759406e-1 7.518599084738e-1 4.649406703616e-1 5.015666544924e-1 1.874320661250e-1 4.839231149988e-1 4.758905932583e-2 3.221192866384e-2 7.019431607706e-3 2.835261055802e-2 4.667117493730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998117521662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751127223478e-1 5.199915005983e-1 4.437350305204e-1 7.588326372599e-1 4.436937666762e-1 5.076755763715e-1 1.759277659100e-1 5.086741480786e-1 4.771086130674e-2 3.478291288575e-2 1.718073963095e-3 3.266966092367e-2 4.759286481964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001511411997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800839547168e-1 5.161942975375e-1 4.479081323619e-1 7.642536924453e-1 4.427561827362e-1 5.053527993402e-1 1.761600869994e-1 5.040046873716e-1 4.817343336032e-2 3.540248787091e-2 2.089866692798e-3 3.283590733944e-2 4.629588322418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996482855926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769789447341e-1 5.186811955668e-1 4.387600815540e-1 7.547682991639e-1 4.508756125522e-1 5.115365236402e-1 1.792300568067e-1 4.996772603419e-1 4.762986063366e-2 3.596198133482e-2 2.705090506487e-3 3.260115678515e-2 4.707679230568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018282798382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954974966855e-1 5.071196990190e-1 4.642116288647e-1 7.666395093686e-1 4.487843134171e-1 5.030586715004e-1 1.801281292721e-1 4.893456637569e-1 4.947324061125e-2 3.350350031407e-2 5.642311731147e-3 2.929621873654e-2 4.558241510455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002710551990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823520559356e-1 5.162584375081e-1 4.508083498929e-1 7.613736219268e-1 4.408347842884e-1 5.082310746466e-1 1.736601734760e-1 5.029801434328e-1 4.941202814397e-2 3.660769415800e-2 1.930166306633e-3 3.285883998374e-2 4.540318229086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998333680377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761111345553e-1 5.194699768291e-1 4.456328985029e-1 7.602586738556e-1 4.484699555407e-1 5.033158369810e-1 1.736616733428e-1 5.062280921180e-1 4.713980916472e-2 3.591214619183e-2 1.808197299981e-3 3.263332740210e-2 4.769195859297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013893758342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927954796296e-1 5.101719285872e-1 4.436125857700e-1 7.519040451731e-1 4.743641063532e-1 5.109883709490e-1 1.863411231780e-1 4.814504839644e-1 4.767448759283e-2 3.373672693406e-2 6.102868081299e-3 2.761978186383e-2 4.713177026527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998524676762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802333953463e-1 5.173409624482e-1 4.405808513681e-1 7.604527676042e-1 4.456174962668e-1 5.074489056127e-1 1.748300151312e-1 5.078820772645e-1 4.681153221940e-2 3.357295820909e-2 1.841890036871e-3 3.366845970670e-2 4.824336554754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997288103210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802659536447e-1 5.171637729613e-1 4.426315257201e-1 7.615797604713e-1 4.464204354157e-1 5.058014524406e-1 1.729121849521e-1 5.073763023437e-1 4.701466365477e-2 3.341206244687e-2 1.727704133270e-3 3.324912224872e-2 4.773316277658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998755448123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797540822868e-1 5.174448674524e-1 4.440307062943e-1 7.587534472823e-1 4.417989297748e-1 5.069296647675e-1 1.767749061479e-1 5.092935252608e-1 4.784607102436e-2 3.264678393579e-2 2.059104362327e-3 3.425359999544e-2 4.716975953828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988830507580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906205032358e-1 5.862111937609e-1 4.004316006950e-1 5.891490994702e-1 3.868153481681e-1 5.377435819714e-1 2.926413840824e-1 5.221827535418e-1 5.085567842206e-2 5.935070562226e-2 5.970583064743e-2 5.932464299144e-2 5.379818497082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975348386921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895614815557e-1 5.869609289754e-1 3.829464099615e-1 5.771799801914e-1 4.010592946749e-1 5.508180702193e-1 2.891797674366e-1 5.203594744164e-1 4.858168866775e-2 6.074242777739e-2 6.353900247288e-2 5.173732758161e-2 5.268253299051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016371071803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930896632083e-1 5.090156430839e-1 4.641194023917e-1 7.639992737161e-1 4.469953415482e-1 4.794582860178e-1 1.803563325432e-1 5.180168186484e-1 4.650057947491e-2 2.659643782723e-2 4.654904103692e-3 3.443421420006e-2 4.913417503992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995219963777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751846122386e-1 5.199781971769e-1 4.490906086423e-1 7.532029247456e-1 4.406274932026e-1 5.020454851430e-1 1.783913612713e-1 5.098416166306e-1 4.771782763699e-2 3.513130077473e-2 2.221031633137e-3 3.465435509441e-2 4.713314958649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022953907911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009982684825e-1 5.056539843157e-1 4.601169615006e-1 7.660404632154e-1 4.568643208152e-1 4.817495765801e-1 1.756020360197e-1 5.119605044499e-1 4.636653624742e-2 2.717825567899e-2 3.386790785388e-3 3.687098531564e-2 5.016522450410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015384590630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980492128686e-1 5.079300863140e-1 4.413671539761e-1 7.622358974750e-1 4.689770331450e-1 5.117134012026e-1 1.774576819144e-1 4.852972317068e-1 4.854320533779e-2 3.351907487756e-2 3.997410608195e-3 2.916374532191e-2 4.713345588171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998280331026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782110685881e-1 5.179285540153e-1 4.493448304225e-1 7.613206681646e-1 4.398920625915e-1 5.054608522712e-1 1.771162890852e-1 5.049560956511e-1 4.845110928200e-2 3.404281877639e-2 2.370654594061e-3 3.295530961860e-2 4.623001796500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998582805638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785086085199e-1 5.180771270063e-1 4.403811446551e-1 7.619959731329e-1 4.494394012828e-1 5.059370409770e-1 1.729831897960e-1 5.072922922985e-1 4.687659811137e-2 3.467950066798e-2 1.774837310789e-3 3.261669636872e-2 4.802039551093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983449139606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847435750932e-1 5.882107736604e-1 4.007028594760e-1 5.839198413135e-1 3.858985732124e-1 5.365713651289e-1 2.976632924209e-1 5.215842906707e-1 5.107563791189e-2 5.992907692338e-2 6.045504316737e-2 5.897766843902e-2 5.371714218872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013015612876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955523375812e-1 5.087805489250e-1 4.488828321428e-1 7.543033738087e-1 4.669613665400e-1 5.043152767921e-1 1.833278447996e-1 4.883319866445e-1 4.741927480151e-2 3.271270100616e-2 5.155296796875e-3 2.969708252981e-2 4.757569050806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992354541863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768635737053e-1 5.197762825943e-1 4.423621713508e-1 7.532273003291e-1 4.443188029189e-1 5.077597787448e-1 1.789381484877e-1 5.058368587214e-1 4.794750119799e-2 3.310517615493e-2 2.622445585601e-3 3.267997016515e-2 4.691653190708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992667085823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766893208074e-1 5.189010547160e-1 4.502773261474e-1 7.532774447946e-1 4.373565453756e-1 5.015094859696e-1 1.803137083187e-1 5.112647185863e-1 4.777213469998e-2 3.227997023311e-2 2.764499686348e-3 3.344411043683e-2 4.681676605112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015657404945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960248662943e-1 5.083216532933e-1 4.443199564737e-1 7.514934738689e-1 4.748478624062e-1 5.095627470935e-1 1.880983089650e-1 4.812876888004e-1 4.742291299648e-2 3.347939122525e-2 6.552858766299e-3 2.720838985569e-2 4.703729490620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977011002694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868891735278e-1 5.877321267366e-1 3.840190608319e-1 5.720376057598e-1 4.038498006461e-1 5.487195225461e-1 2.963143144888e-1 5.176316395825e-1 4.882897827869e-2 6.100836745498e-2 6.517212671628e-2 5.275673788231e-2 5.205154824207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015758348795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933148419684e-1 5.098398646483e-1 4.675930910657e-1 7.592690351936e-1 4.454065203872e-1 4.785177426600e-1 1.803429141831e-1 5.193727797796e-1 4.651170528119e-2 2.625488966481e-2 4.987949065415e-3 3.553328637560e-2 4.881372852252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997093310216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788260261592e-1 5.185257469827e-1 4.442006850043e-1 7.563888670944e-1 4.414148995636e-1 5.068600981978e-1 1.784002380878e-1 5.062145525448e-1 4.823081143721e-2 3.355129037430e-2 2.445327382924e-3 3.495010052183e-2 4.708466686559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994083019103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770490071633e-1 5.192535706751e-1 4.430034999987e-1 7.577017113491e-1 4.437486525784e-1 5.098914689769e-1 1.740261914232e-1 5.075039491712e-1 4.768852772339e-2 3.247637356337e-2 1.838326939825e-3 3.265642803644e-2 4.724531150357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998611228991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797110761771e-1 5.173175931220e-1 4.451533553637e-1 7.579343583147e-1 4.439071028846e-1 5.044711645553e-1 1.782513569024e-1 5.079520517824e-1 4.697654147800e-2 3.303610021544e-2 2.468837624330e-3 3.359119666922e-2 4.784049390189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999878408136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798882030671e-1 5.169791351487e-1 4.530083273926e-1 7.565005738183e-1 4.421060542385e-1 4.982961573749e-1 1.787736255468e-1 5.085123126059e-1 4.745001304312e-2 3.312402568124e-2 2.986880954040e-3 3.506549036387e-2 4.718760890112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018332178795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961669403084e-1 5.078002505682e-1 4.768997232034e-1 7.544753553741e-1 4.471642555828e-1 4.690374566297e-1 1.858542252944e-1 5.189582624881e-1 4.569892655602e-2 2.560611203035e-2 6.172208871736e-3 3.593945878078e-2 4.855900310705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994446306346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792389754303e-1 5.186560050626e-1 4.395513556953e-1 7.507171197274e-1 4.478395506466e-1 5.058161776182e-1 1.790611249977e-1 5.082212039152e-1 4.631772521823e-2 3.306242506461e-2 2.794871684208e-3 3.419148859776e-2 4.897828268753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994976905700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790508362584e-1 5.182709154991e-1 4.455831641421e-1 7.592740487312e-1 4.425713932139e-1 5.081153110778e-1 1.723487564599e-1 5.076890476709e-1 4.795856744453e-2 3.245375926081e-2 1.846747811360e-3 3.289690542904e-2 4.691745270107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998488746546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807181790760e-1 5.164889992326e-1 4.512113146117e-1 7.594750827016e-1 4.453867349744e-1 5.022896723131e-1 1.761520516678e-1 5.031510490170e-1 4.781959079213e-2 3.239391531640e-2 2.550478751930e-3 3.437049012271e-2 4.648118796808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997351782287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810335146802e-1 5.171614282917e-1 4.429466324344e-1 7.610549372888e-1 4.446023597307e-1 5.061072588693e-1 1.738139737807e-1 5.081124301687e-1 4.737030941530e-2 3.239093090080e-2 2.310462994078e-3 3.302663721561e-2 4.742090651678e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992793839406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205911167214e0 4.057193680777e-1 1.167967724908e0 1.138032310587e0 1.872789902551e0 1.461727813158e-1 7.657070214532e-2 -6.838335729491e-2 5.203508675088e-3 1.698592898228e-2 1.262628640504e-2 9.639760585389e-3 3.557755253471e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989346447545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206573677609e0 4.050269206017e-1 1.692012925619e0 1.130661128469e0 1.354617493368e0 -1.289724989755e-2 7.481702827995e-2 9.107181391576e-2 3.912791709233e-3 1.133448329333e-2 1.268590444962e-2 1.484817013569e-2 4.681359992306e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984292282623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202997183834e0 4.076028333017e-1 1.693813558282e0 1.126270741023e0 1.350336690770e0 -1.194961884151e-2 7.512794279704e-2 9.269028213915e-2 3.811819864557e-3 1.141834985691e-2 1.271528614228e-2 1.494489039706e-2 4.512323056909e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995122293734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210523746404e0 4.030379527369e-1 1.171825221211e0 1.140057714411e0 1.871766722705e0 1.412072118577e-1 7.737880928373e-2 -6.857638372282e-2 5.255260994648e-3 1.710646319101e-2 1.233232722636e-2 9.712361865895e-3 3.494885569305e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995939317965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226895412817e0 3.941446939929e-1 1.690753707025e0 1.141632486693e0 1.350365483156e0 -1.432005030891e-2 7.317367052382e-2 8.641608835016e-2 4.026792144169e-3 1.105678296489e-2 1.247611113081e-2 1.456871953034e-2 4.749419946037e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989281992868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209079288597e0 4.034532394396e-1 1.694650770350e0 1.125960192150e0 1.350830024351e0 -1.225350867438e-2 7.618544138346e-2 9.357774923358e-2 4.141970189822e-3 1.124452846618e-2 1.282708582421e-2 1.478425056592e-2 4.800960991826e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994818342642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227147778670e0 3.948214767758e-1 1.172615024932e0 1.137626918422e0 1.870094037479e0 1.389591328921e-1 7.451549174032e-2 -6.776986062848e-2 4.878669888676e-3 1.666464649568e-2 1.249569388175e-2 9.167238853271e-3 3.602093241288e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993931958390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219243874345e0 4.002551687625e-1 1.657140683165e0 1.125211011541e0 1.396163228346e0 -4.536842040376e-3 7.656901983627e-2 7.586116782756e-2 3.770178813408e-3 1.149651989571e-2 1.236561489127e-2 1.550953471158e-2 4.882798295827e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956090710221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167697822199e0 4.272084536030e-1 1.135947795515e0 1.109659614889e0 1.842048352879e0 1.830596625046e-1 8.671200564013e-2 -4.737710642297e-2 5.350569880019e-3 1.732851503372e-2 1.479838168321e-2 9.543575639181e-3 4.113067176866e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986115708429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207175544621e0 4.065109923726e-1 1.663431870115e0 1.119884058499e0 1.380026867283e0 -3.990032994264e-3 8.070834576250e-2 8.373991040185e-2 3.897507126100e-3 1.161491437462e-2 1.250578274184e-2 1.574083798010e-2 4.869110145573e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980214029017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203279065428e0 4.085463530925e-1 1.683885142877e0 1.115495472887e0 1.365084396086e0 -8.228285884869e-3 7.730670347096e-2 8.739712843325e-2 3.726737867821e-3 1.143949830216e-2 1.258674279640e-2 1.523055077347e-2 4.464522887500e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978771707399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194334906097e0 4.123254985894e-1 1.698901350770e0 1.115337552111e0 1.339335388942e0 -9.941438576157e-3 7.852326781792e-2 1.015798557568e-1 4.061648050671e-3 1.135619352563e-2 1.315796547421e-2 1.504889154252e-2 4.750627298268e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972082468569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192144582047e0 4.145337662751e-1 1.684222008947e0 1.111017987860e0 1.344262483882e0 -6.244272469585e-3 8.057834906844e-2 1.029079713022e-1 4.126077792434e-3 1.148201363476e-2 1.311750118335e-2 1.515097634717e-2 4.783022699327e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971768448293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187514601807e0 4.164870050241e-1 1.681546235637e0 1.108661100693e0 1.348624305647e0 -3.473833535842e-3 8.022614596272e-2 1.033249884649e-1 4.046791719963e-3 1.144338049162e-2 1.346940750243e-2 1.508147631146e-2 4.816842568144e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001943486918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235901133179e0 3.898014687016e-1 1.693981977793e0 1.140008981110e0 1.360915897233e0 -1.668158611708e-2 7.196466262995e-2 7.977619060202e-2 3.825656545856e-3 1.102998188705e-2 1.223586895095e-2 1.451712482119e-2 4.666129582790e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984289092176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209843525957e0 4.035569798723e-1 1.166358116178e0 1.127412236759e0 1.856972423081e0 1.531875303491e-1 7.830616864191e-2 -5.967668439141e-2 5.245401546348e-3 1.668449397214e-2 1.322846790204e-2 9.229274076170e-3 3.941158232408e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989224230740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216370420240e0 4.000555763307e-1 1.178804502337e0 1.126355931213e0 1.860343338541e0 1.483477517198e-1 7.518162150796e-2 -6.399757629504e-2 5.148809319440e-3 1.647115576129e-2 1.309970462997e-2 9.224326685328e-3 3.818668748899e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969610169994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183963403547e0 4.182402446296e-1 1.680630000909e0 1.118280064899e0 1.336247708656e0 -2.244278023555e-3 8.026252078013e-2 1.052877701557e-1 4.158000289251e-3 1.153108398698e-2 1.335666599198e-2 1.513473958671e-2 4.762244585263e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.458658354130e-2" y3="-2.479815388097e-2" z3="6.189865389299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188053097655e0" y3="6.848809064578e-1" z3="-1.349517136691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166319808303e0" y3="2.125731585834e0" z3="-2.707395826671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.862232934264e-2" y3="2.884753242036e0" z3="6.730211224723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515652681929e0" y3="-1.035169379107e-2" z3="1.172092390681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271184881092e0" y3="6.796854344470e-1" z3="-1.779072892270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276326231540e0" y3="2.185225434763e0" z3="-1.143657338844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511421824856e0" y3="2.866447958394e0" z3="2.105753320209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951180439315e0" y3="1.301072756525e-2" z3="1.116216186060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710140809150e0" y3="7.163986882532e-1" z3="8.460446178847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684289774440e0" y3="2.139959191022e0" z3="9.961990517096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904202979397e0" y3="2.886076763440e0" z3="-1.147983483604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374244489922e0" y3="-1.854327534354e-2" z3="1.581007720789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178987985529e0" y3="6.886397440266e-1" z3="-1.871040305512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200568249036e0" y3="2.137447961568e0" z3="-2.543558004459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398936171993e0" y3="2.875022862501e0" z3="9.213451616539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877732185549e0" y3="-1.847172146973e-2" z3="1.180074575050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637772546237e0" y3="6.829605731852e-1" z3="-1.914616210965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648511715739e0" y3="2.181524331589e0" z3="-6.888340784338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867932666799e0" y3="2.858474578430e0" z3="3.175399794314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229830582331e1" y3="-1.177378601280e-2" z3="2.161964646636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106303241080e1" y3="7.009142515337e-1" z3="2.069152040853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106641705096e1" y3="2.143643204658e0" z3="2.906567020142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227387615391e1" y3="2.866257582108e0" z3="2.952963802226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814209812e1" y3="9.531770358457e-3" z3="6.953319602590e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351444810993e1" y3="6.888499416231e-1" z3="1.182341361270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348273472979e1" y3="2.141814405239e0" z3="-7.862871943974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475599533606e1" y3="2.895657621783e0" z3="-8.775265418755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724396481232e1" y3="-1.968146341044e-2" z3="-2.533150433595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594615609460e1" y3="7.403549083146e-1" z3="-2.976720626170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599733846487e1" y3="2.160126379362e0" z3="6.213075640309e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719338037781e1" y3="2.827274752386e0" z3="1.079760081709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969713378472e1" y3="1.419361442742e-2" z3="7.804142918011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846866927960e1" y3="7.324618322865e-1" z3="-9.872263523171e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842284056577e1" y3="2.105616440179e0" z3="2.739941687834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964578976462e1" y3="2.861128790883e0" z3="-1.758281908403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337874351788e-2" y3="4.247053440996e0" z3="2.668361513879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234153965195e0" y3="4.959472608950e0" z3="2.758962504360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229096630004e0" y3="6.386829475704e0" z3="3.522302733957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.360311108140e-3" y3="7.093181976184e0" z3="3.724121112722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492821880365e0" y3="4.277499716984e0" z3="3.650156242183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252335088417e0" y3="4.980055422881e0" z3="3.820647279001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238855274700e0" y3="6.377158303459e0" z3="4.047501801236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470630581739e0" y3="7.115597807920e0" z3="3.318329227782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933000161590e0" y3="4.293364873573e0" z3="2.510503768198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714483275378e0" y3="4.986249421073e0" z3="3.852995098544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726718867089e0" y3="6.408220043716e0" z3="3.117065739290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925913914064e0" y3="7.078474476329e0" z3="8.165667399250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385534810068e0" y3="4.246138453117e0" z3="2.675670696455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148484825181e0" y3="4.970370663151e0" z3="2.700107697271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162449607750e0" y3="6.391726411580e0" z3="1.754916760977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385782810701e0" y3="7.059708453999e0" z3="6.035375186137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848226113007e0" y3="4.263102724368e0" z3="4.435525880996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615664738758e0" y3="4.962945063040e0" z3="3.725643986170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610167077317e0" y3="6.367164791704e0" z3="2.398559330594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846473640810e0" y3="7.061140613837e0" z3="1.788761924130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229146514587e1" y3="4.262599190314e0" z3="4.131473468342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107183745840e1" y3="4.977499245028e0" z3="4.873786229139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105387403769e1" y3="6.396665412411e0" z3="3.740483718257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229927826688e1" y3="7.121387540007e0" z3="3.245879020805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475114070913e1" y3="4.306470020159e0" z3="2.621428185175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353642758731e1" y3="4.991242451102e0" z3="3.893559308878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353322559036e1" y3="6.401703534235e0" z3="4.222195394078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476503649334e1" y3="7.100201789791e0" z3="3.471131459278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721710690939e1" y3="4.263284531846e0" z3="1.738744185693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598171147922e1" y3="4.987521335311e0" z3="2.443762447500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597039059204e1" y3="6.387930508108e0" z3="2.523036471708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717435103898e1" y3="7.118334160193e0" z3="-9.659912191886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967184201149e1" y3="4.271505006790e0" z3="1.679765792494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843116056535e1" y3="4.939114449776e0" z3="1.742413715443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847055301361e1" y3="6.368049162884e0" z3="-9.094475522682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968692631765e1" y3="7.102611172829e0" z3="2.016192050975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.836495626469e-2" y3="8.488047861026e0" z3="2.285793718542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227365832414e0" y3="9.214558682306e0" z3="2.303080490136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227525787982e0" y3="1.064798548238e1" z3="2.089408641432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.535221656983e-2" y3="1.137267579518e1" z3="9.965172459192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448664854530e0" y3="8.481865253710e0" z3="1.683150575233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208425644556e0" y3="9.181079905894e0" z3="-6.978112870245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236921216654e0" y3="1.066244569284e1" z3="-1.566984051959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495059762144e0" y3="1.136165306874e1" z3="1.393558622426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901931084170e0" y3="8.480445282755e0" z3="-3.287613108214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641127974718e0" y3="9.231311099877e0" z3="-1.960342450397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693528206545e0" y3="1.066262943162e1" z3="1.088080386767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919472070320e0" y3="1.134511094672e1" z3="2.542360763688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414806085758e0" y3="8.492661292948e0" z3="-2.228014890528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157897643145e0" y3="9.257868887709e0" z3="-3.315617927470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154894256207e0" y3="1.065824434808e1" z3="1.051775259107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366227762204e0" y3="1.132778575446e1" z3="2.636605155873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833910561971e0" y3="8.478443199744e0" z3="-1.796356072320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621691870134e0" y3="9.234994012737e0" z3="6.796878500732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613744224604e0" y3="1.060434004095e1" z3="1.902772554240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858060589810e0" y3="1.132096889220e1" z3="2.334558580905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232003960614e1" y3="8.467818642390e0" z3="3.283287213524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111209320060e1" y3="9.222540473544e0" z3="-2.718239934181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108435241699e1" y3="1.065600048924e1" z3="4.964880217098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228719792825e1" y3="1.135452141051e1" z3="1.316317025321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479285333807e1" y3="8.502043727930e0" z3="1.267978305797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355992079591e1" y3="9.148940742252e0" z3="-2.130777596528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353839940701e1" y3="1.069732324634e1" z3="-2.096941182024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477811328354e1" y3="1.138222328494e1" z3="6.801633805633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721396555319e1" y3="8.549809020195e0" z3="1.433075348074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598646818483e1" y3="9.236660545973e0" z3="1.165707225617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598928224060e1" y3="1.066521879092e1" z3="7.364116856011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722670374399e1" y3="1.133643399046e1" z3="1.364705270453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966294093670e1" y3="8.506420203491e0" z3="2.229523985008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842770276491e1" y3="9.224739566539e0" z3="2.140604705615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843149520545e1" y3="1.064842488827e1" z3="2.518841815568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967510261214e1" y3="1.135566250430e1" z3="2.637728527392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.487379930234e-4" y3="1.275171941933e1" z3="7.591415802352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201405373580e0" y3="1.349104617568e1" z3="1.798113121283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217881954879e0" y3="1.489330465734e1" z3="5.000157903987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.645374440227e-3" y3="1.560887952407e1" z3="-3.440332385664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498764579189e0" y3="1.275585741799e1" z3="2.128520095124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267603309465e0" y3="1.343291949656e1" z3="-1.783123787172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286050429928e0" y3="1.489916028321e1" z3="-3.280579133769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496814294049e0" y3="1.561652930183e1" z3="6.482617669249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920475275132e0" y3="1.275850627186e1" z3="4.045636600716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696996384576e0" y3="1.346936854325e1" z3="3.252640810967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690440356833e0" y3="1.490324235585e1" z3="2.597945728102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920459144592e0" y3="1.560540372856e1" z3="2.875454054702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378909141522e0" y3="1.275117267783e1" z3="4.001158892315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155454577686e0" y3="1.346723747874e1" z3="4.249826273845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159219657638e0" y3="1.488231707406e1" z3="3.308654812837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382742636862e0" y3="1.555306343839e1" z3="1.729352063564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851225411396e0" y3="1.273194905329e1" z3="3.113489584474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604472264735e0" y3="1.345321474704e1" z3="3.324450678345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586834258162e0" y3="1.484964312728e1" z3="1.831254763950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813663657337e0" y3="1.556414151058e1" z3="-1.894163737955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229932117578e1" y3="1.274744979218e1" z3="3.279191249622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106968914295e1" y3="1.342102650798e1" z3="2.959540174491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109504502318e1" y3="1.482616624441e1" z3="-7.299028992238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233552674496e1" y3="1.556568435990e1" z3="5.541085006776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473507090137e1" y3="1.278041886282e1" z3="2.034315869827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353307749779e1" y3="1.347237729413e1" z3="2.981539155558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352634478106e1" y3="1.490491433255e1" z3="2.240636859339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477447827656e1" y3="1.563459623549e1" z3="2.475613481409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725400641246e1" y3="1.277418452611e1" z3="-7.981448439006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596605310096e1" y3="1.352416389417e1" z3="-3.562893017631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599857368815e1" y3="1.494650892273e1" z3="2.614450903707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722353533017e1" y3="1.562040013373e1" z3="2.889399586589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968403283916e1" y3="1.277945657962e1" z3="2.676095971452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848025612131e1" y3="1.349952527044e1" z3="2.080386965435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846483954571e1" y3="1.489735048667e1" z3="2.474017726683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969344642165e1" y3="1.560371577205e1" z3="1.892150251757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.585732256269e-3" y3="1.708270364394e1" z3="-1.930264796959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226730072714e0" y3="1.775536600393e1" z3="1.897455593550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212407192342e0" y3="1.916375684843e1" z3="2.546311295715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.406424687040e-2" y3="1.985976358208e1" z3="1.882834132474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480064921644e0" y3="1.702026271490e1" z3="1.491577948091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272849946264e0" y3="1.776074053086e1" z3="6.688414581042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267032899725e0" y3="1.914088391335e1" z3="1.821610558968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505082518060e0" y3="1.985496062777e1" z3="2.331551723299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907652304549e0" y3="1.700314714102e1" z3="2.011622608930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707703498490e0" y3="1.772492945579e1" z3="2.513657508746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719835253723e0" y3="1.914971562188e1" z3="2.420492860740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947874999212e0" y3="1.986819625826e1" z3="1.856687545625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404846819637e0" y3="1.697607039205e1" z3="-1.863189190585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125568321896e0" y3="1.772935706582e1" z3="-1.264614737852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163708124551e0" y3="1.916747639739e1" z3="9.838853546311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382953684559e0" y3="1.984519515142e1" z3="8.502048010383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847668334087e0" y3="1.702630889014e1" z3="-2.177629115973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642998839003e0" y3="1.773096374719e1" z3="1.049316284925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630265140096e0" y3="1.912747704111e1" z3="7.159044081394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857134719326e0" y3="1.983160751187e1" z3="1.382506694157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229703195448e1" y3="1.698574770342e1" z3="-2.717104776122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105624052011e1" y3="1.771801116261e1" z3="-2.677485367744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107762025025e1" y3="1.911960018996e1" z3="9.962762478178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230872437855e1" y3="1.984585035225e1" z3="1.268330831439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479402796052e1" y3="1.702841468340e1" z3="1.519590872766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357907793506e1" y3="1.774375600059e1" z3="-2.117144969667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046680437e1" y3="1.917718585999e1" z3="3.976850724062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475289949145e1" y3="1.987092158665e1" z3="4.774583759063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723107813395e1" y3="1.703528045229e1" z3="3.218448749639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600388696337e1" y3="1.773804468848e1" z3="2.331432798906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600385238489e1" y3="1.915720877772e1" z3="9.524375254424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721702153348e1" y3="1.983211202731e1" z3="7.720709291398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968943282704e1" y3="1.703940260859e1" z3="2.410397647160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845906284773e1" y3="1.774430633983e1" z3="3.194011069556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844938703472e1" y3="1.915434583568e1" z3="2.441471339217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967700436728e1" y3="1.987322184904e1" z3="2.198156961043e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131794381870e-1" y3="1.644800702726e1" z3="-1.516710879140e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.704577517065e0" y3="1.730867818187e1" z3="-1.414592834968e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299749146773e1" y3="1.735438037075e1" z3="-1.497025976199e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400319188532e0" y3="1.404973533967e1" z3="-1.500088302734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045242211314e1" y3="1.506085246553e1" z3="-1.391298039000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659618736997e1" y3="1.320672116395e1" z3="-1.312269046382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.229633694730e0" y3="9.882565857384e0" z3="-1.381639112328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.889769616060e0" y3="8.932478070774e0" z3="-1.536766701360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354258733560e1" y3="9.933171541852e0" z3="-1.431699901595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.139572364296e0" y3="8.818084813244e0" z3="-1.514476169256e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043134173494e1" y3="8.808899543172e0" z3="-1.486221630952e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781469765132e1" y3="6.717838177809e0" z3="-1.343066328999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.844087323370e0" y3="2.573197633731e0" z3="-1.470200070001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.495097604346e0" y3="2.599710530457e0" z3="-1.425780580776e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404572480088e1" y3="2.589140707246e0" z3="-1.351582904658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298975713162e0" y3="1.468781582623e0" z3="-1.396572621791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.708759504202e0" y3="1.502562524030e0" z3="-1.383929655813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660381599147e1" y3="3.162711185055e-1" z3="-1.517370682740e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,-.0248,.0619;-1.1881,.6849,-.0135;-1.1663,2.1257,-.2707;.0286,2.8848,.0673;2.5157,-.0104,.1172;1.2712,.6797,-.1779;1.2763,2.1852,-.1144;2.5114,2.8664,.2106;4.9512,.013,.1116;3.7101,.7164,.0846;3.6843,2.14,.0996;4.9042,2.8861,-.1148;7.3742,-.0185,.0158;6.179,.6886,-.0187;6.2006,2.1374,-.2544;7.3989,2.875,.0921;9.8777,-.0185,.118;8.6378,.683,-.1915;8.6485,2.1815,-.0689;9.8679,2.8585,.3175;12.2983,-.0118,.2162;11.063,.7009,.2069;11.0664,2.1436,.2907;12.2739,2.8663,.2953;14.7181,.0095,.007;13.5144,.6888,.1182;13.4827,2.1418,-.0786;14.756,2.8957,-.0878;17.244,-.0197,-.2533;15.9462,.7404,-.2977;15.9973,2.1601,.0006;17.1934,2.8273,.108;19.6971,.0142,.078;18.4687,.7325,-.0099;18.4228,2.1056,.0274;19.6458,2.8611,-.1758;.0134,4.2471,.2668;-1.2342,4.9595,.2759;-1.2291,6.3868,.3522;-.0024,7.0932,.3724;2.4928,4.2775,.365;1.2523,4.9801,.3821;1.2389,6.3772,.4048;2.4706,7.1156,.3318;4.933,4.2934,.2511;3.7145,4.9862,.3853;3.7267,6.4082,.3117;4.9259,7.0785,.0817;7.3855,4.2461,.2676;6.1485,4.9704,.27;6.1624,6.3917,.1755;7.3858,7.0597,.0604;9.8482,4.2631,.4436;8.6157,4.9629,.3726;8.6102,6.3672,.2399;9.8465,7.0611,.1789;12.2915,4.2626,.4131;11.0718,4.9775,.4874;11.0539,6.3967,.374;12.2993,7.1214,.3246;14.7511,4.3065,.2621;13.5364,4.9912,.3894;13.5332,6.4017,.4222;14.765,7.1002,.3471;17.2171,4.2633,.1739;15.9817,4.9875,.2444;15.9704,6.3879,.2523;17.1744,7.1183,-.0966;19.6718,4.2715,.168;18.4312,4.9391,.1742;18.4706,6.368,-.0909;19.6869,7.1026,.2016;-.0284,8.488,.2286;-1.2274,9.2146,.2303;-1.2275,10.648,.2089;-.0154,11.3727,.0997;2.4487,8.4819,.1683;1.2084,9.1811,-.0698;1.2369,10.6624,-.1567;2.4951,11.3617,.1394;4.9019,8.4804,-.3288;3.6411,9.2313,-.196;3.6935,10.6626,.1088;4.9195,11.3451,.2542;7.4148,8.4927,-.2228;6.1579,9.2579,-.3316;6.1549,10.6582,.1052;7.3662,11.3278,.2637;9.8339,8.4784,-.1796;8.6217,9.235,.068;8.6137,10.6043,.1903;9.8581,11.321,.2335;12.32,8.4678,.0328;11.1121,9.2225,-.2718;11.0844,10.656,.0496;12.2872,11.3545,.1316;14.7929,8.502,.1268;13.5599,9.1489,-.2131;13.5384,10.6973,-.2097;14.7781,11.3822,.068;17.214,8.5498,.1433;15.9865,9.2367,.1166;15.9893,10.6652,.0736;17.2267,11.3364,.1365;19.6629,8.5064,.223;18.4277,9.2247,.2141;18.4315,10.6484,.2519;19.6751,11.3557,.2638;-.0005,12.7517,.0759;-1.2014,13.491,.1798;-1.2179,14.8933,.05;-.0096,15.6089,-.344;2.4988,12.7559,.2129;1.2676,13.4329,-.1783;1.2861,14.8992,-.3281;2.4968,15.6165,.0648;4.9205,12.7585,.4046;3.697,13.4694,.3253;3.6904,14.9032,.2598;4.9205,15.6054,.2875;7.3789,12.7512,.4001;6.1555,13.4672,.425;6.1592,14.8823,.3309;7.3827,15.5531,.1729;9.8512,12.7319,.3113;8.6045,13.4532,.3324;8.5868,14.8496,.1831;9.8137,15.5641,-.1894;12.2993,12.7474,.3279;11.0697,13.421,.296;11.095,14.8262,-.073;12.3355,15.5657,.0554;14.7351,12.7804,.2034;13.5331,13.4724,.2982;13.5263,14.9049,.2241;14.7745,15.6346,.2476;17.254,12.7742,-.0798;15.9661,13.5242,-.0356;15.9986,14.9465,.2614;17.2235,15.6204,.2889;19.684,12.7795,.2676;18.4803,13.4995,.208;18.4648,14.8974,.2474;19.6934,15.6037,.1892;.0076,17.0827,-.193;-1.2267,17.7554,.1897;-1.2124,19.1638,.2546;.0241,19.8598,.1883;2.4801,17.0203,.1492;1.2728,17.7607,.0669;1.267,19.1409,.1822;2.5051,19.855,.2332;4.9077,17.0031,.2012;3.7077,17.7249,.2514;3.7198,19.1497,.242;4.9479,19.8682,.1857;7.4048,16.9761,-.1863;6.1256,17.7294,-.1265;6.1637,19.1675,.0984;7.383,19.8452,.085;9.8477,17.0263,-.0218;8.643,17.731,.0105;8.6303,19.1275,.0716;9.8571,19.8316,.1383;12.297,16.9857,-.2717;11.0562,17.718,-.0268;11.0776,19.1196,.0996;12.3087,19.8459,.1268;14.794,17.0284,.152;13.5791,17.7438,-.2117;13.5405,19.1772,.0398;14.7529,19.8709,.0477;17.2311,17.0353,.3218;16.0039,17.738,.2331;16.0039,19.1572,.0952;17.217,19.8321,.0772;19.6894,17.0394,.241;18.4591,17.7443,.3194;18.4494,19.1543,.2441;19.677,19.8732,.2198;-.1132,16.448,-1.5167;6.7046,17.3087,-1.4146;12.9975,17.3544,-1.497;1.4003,14.0497,-1.5001;10.4524,15.0609,-1.3913;16.5962,13.2067,-1.3123;1.2296,9.8826,-1.3816;6.8898,8.9325,-1.5368;13.5426,9.9332,-1.4317;4.1396,8.8181,-1.5145;10.4313,8.8089,-1.4862;17.8147,6.7178,-1.3431;-1.8441,2.5732,-1.4702;5.4951,2.5997,-1.4258;14.0457,2.5891,-1.3516;1.299,1.4688,-1.3966;8.7088,1.5026,-1.3839;16.6038,.3163,-1.5174;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="108">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.458658354130e-2" y3="-2.479815388097e-2" z3="6.189865389299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188053097655e0" y3="6.848809064578e-1" z3="-1.349517136691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166319808303e0" y3="2.125731585834e0" z3="-2.707395826671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.862232934264e-2" y3="2.884753242036e0" z3="6.730211224723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515652681929e0" y3="-1.035169379107e-2" z3="1.172092390681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271184881092e0" y3="6.796854344470e-1" z3="-1.779072892270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276326231540e0" y3="2.185225434763e0" z3="-1.143657338844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511421824856e0" y3="2.866447958394e0" z3="2.105753320209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951180439315e0" y3="1.301072756525e-2" z3="1.116216186060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710140809150e0" y3="7.163986882532e-1" z3="8.460446178847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684289774440e0" y3="2.139959191022e0" z3="9.961990517096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904202979397e0" y3="2.886076763440e0" z3="-1.147983483604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374244489922e0" y3="-1.854327534354e-2" z3="1.581007720789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178987985529e0" y3="6.886397440266e-1" z3="-1.871040305512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200568249036e0" y3="2.137447961568e0" z3="-2.543558004459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398936171993e0" y3="2.875022862501e0" z3="9.213451616539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877732185549e0" y3="-1.847172146973e-2" z3="1.180074575050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637772546237e0" y3="6.829605731852e-1" z3="-1.914616210965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648511715739e0" y3="2.181524331589e0" z3="-6.888340784338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867932666799e0" y3="2.858474578430e0" z3="3.175399794314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229830582331e1" y3="-1.177378601280e-2" z3="2.161964646636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106303241080e1" y3="7.009142515337e-1" z3="2.069152040853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106641705096e1" y3="2.143643204658e0" z3="2.906567020142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227387615391e1" y3="2.866257582108e0" z3="2.952963802226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814209812e1" y3="9.531770358457e-3" z3="6.953319602590e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351444810993e1" y3="6.888499416231e-1" z3="1.182341361270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348273472979e1" y3="2.141814405239e0" z3="-7.862871943974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475599533606e1" y3="2.895657621783e0" z3="-8.775265418755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724396481232e1" y3="-1.968146341044e-2" z3="-2.533150433595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594615609460e1" y3="7.403549083146e-1" z3="-2.976720626170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599733846487e1" y3="2.160126379362e0" z3="6.213075640309e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719338037781e1" y3="2.827274752386e0" z3="1.079760081709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969713378472e1" y3="1.419361442742e-2" z3="7.804142918011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846866927960e1" y3="7.324618322865e-1" z3="-9.872263523171e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842284056577e1" y3="2.105616440179e0" z3="2.739941687834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964578976462e1" y3="2.861128790883e0" z3="-1.758281908403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.337874351788e-2" y3="4.247053440996e0" z3="2.668361513879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234153965195e0" y3="4.959472608950e0" z3="2.758962504360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229096630004e0" y3="6.386829475704e0" z3="3.522302733957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.360311108140e-3" y3="7.093181976184e0" z3="3.724121112722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492821880365e0" y3="4.277499716984e0" z3="3.650156242183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252335088417e0" y3="4.980055422881e0" z3="3.820647279001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238855274700e0" y3="6.377158303459e0" z3="4.047501801236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470630581739e0" y3="7.115597807920e0" z3="3.318329227782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.933000161590e0" y3="4.293364873573e0" z3="2.510503768198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714483275378e0" y3="4.986249421073e0" z3="3.852995098544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726718867089e0" y3="6.408220043716e0" z3="3.117065739290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925913914064e0" y3="7.078474476329e0" z3="8.165667399250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385534810068e0" y3="4.246138453117e0" z3="2.675670696455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148484825181e0" y3="4.970370663151e0" z3="2.700107697271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162449607750e0" y3="6.391726411580e0" z3="1.754916760977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385782810701e0" y3="7.059708453999e0" z3="6.035375186137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848226113007e0" y3="4.263102724368e0" z3="4.435525880996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615664738758e0" y3="4.962945063040e0" z3="3.725643986170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610167077317e0" y3="6.367164791704e0" z3="2.398559330594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846473640810e0" y3="7.061140613837e0" z3="1.788761924130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229146514587e1" y3="4.262599190314e0" z3="4.131473468342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107183745840e1" y3="4.977499245028e0" z3="4.873786229139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105387403769e1" y3="6.396665412411e0" z3="3.740483718257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229927826688e1" y3="7.121387540007e0" z3="3.245879020805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475114070913e1" y3="4.306470020159e0" z3="2.621428185175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353642758731e1" y3="4.991242451102e0" z3="3.893559308878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353322559036e1" y3="6.401703534235e0" z3="4.222195394078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476503649334e1" y3="7.100201789791e0" z3="3.471131459278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721710690939e1" y3="4.263284531846e0" z3="1.738744185693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598171147922e1" y3="4.987521335311e0" z3="2.443762447500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597039059204e1" y3="6.387930508108e0" z3="2.523036471708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717435103898e1" y3="7.118334160193e0" z3="-9.659912191886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967184201149e1" y3="4.271505006790e0" z3="1.679765792494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843116056535e1" y3="4.939114449776e0" z3="1.742413715443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847055301361e1" y3="6.368049162884e0" z3="-9.094475522682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968692631765e1" y3="7.102611172829e0" z3="2.016192050975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.836495626469e-2" y3="8.488047861026e0" z3="2.285793718542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227365832414e0" y3="9.214558682306e0" z3="2.303080490136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227525787982e0" y3="1.064798548238e1" z3="2.089408641432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.535221656983e-2" y3="1.137267579518e1" z3="9.965172459192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448664854530e0" y3="8.481865253710e0" z3="1.683150575233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208425644556e0" y3="9.181079905894e0" z3="-6.978112870245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236921216654e0" y3="1.066244569284e1" z3="-1.566984051959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495059762144e0" y3="1.136165306874e1" z3="1.393558622426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901931084170e0" y3="8.480445282755e0" z3="-3.287613108214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.641127974718e0" y3="9.231311099877e0" z3="-1.960342450397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693528206545e0" y3="1.066262943162e1" z3="1.088080386767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919472070320e0" y3="1.134511094672e1" z3="2.542360763688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414806085758e0" y3="8.492661292948e0" z3="-2.228014890528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157897643145e0" y3="9.257868887709e0" z3="-3.315617927470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154894256207e0" y3="1.065824434808e1" z3="1.051775259107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366227762204e0" y3="1.132778575446e1" z3="2.636605155873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833910561971e0" y3="8.478443199744e0" z3="-1.796356072320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621691870134e0" y3="9.234994012737e0" z3="6.796878500732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613744224604e0" y3="1.060434004095e1" z3="1.902772554240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858060589810e0" y3="1.132096889220e1" z3="2.334558580905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232003960614e1" y3="8.467818642390e0" z3="3.283287213524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111209320060e1" y3="9.222540473544e0" z3="-2.718239934181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108435241699e1" y3="1.065600048924e1" z3="4.964880217098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228719792825e1" y3="1.135452141051e1" z3="1.316317025321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479285333807e1" y3="8.502043727930e0" z3="1.267978305797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355992079591e1" y3="9.148940742252e0" z3="-2.130777596528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353839940701e1" y3="1.069732324634e1" z3="-2.096941182024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477811328354e1" y3="1.138222328494e1" z3="6.801633805633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721396555319e1" y3="8.549809020195e0" z3="1.433075348074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598646818483e1" y3="9.236660545973e0" z3="1.165707225617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598928224060e1" y3="1.066521879092e1" z3="7.364116856011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722670374399e1" y3="1.133643399046e1" z3="1.364705270453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966294093670e1" y3="8.506420203491e0" z3="2.229523985008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842770276491e1" y3="9.224739566539e0" z3="2.140604705615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843149520545e1" y3="1.064842488827e1" z3="2.518841815568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967510261214e1" y3="1.135566250430e1" z3="2.637728527392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.487379930234e-4" y3="1.275171941933e1" z3="7.591415802352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201405373580e0" y3="1.349104617568e1" z3="1.798113121283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217881954879e0" y3="1.489330465734e1" z3="5.000157903987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.645374440227e-3" y3="1.560887952407e1" z3="-3.440332385664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498764579189e0" y3="1.275585741799e1" z3="2.128520095124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267603309465e0" y3="1.343291949656e1" z3="-1.783123787172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286050429928e0" y3="1.489916028321e1" z3="-3.280579133769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496814294049e0" y3="1.561652930183e1" z3="6.482617669249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920475275132e0" y3="1.275850627186e1" z3="4.045636600716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696996384576e0" y3="1.346936854325e1" z3="3.252640810967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690440356833e0" y3="1.490324235585e1" z3="2.597945728102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920459144592e0" y3="1.560540372856e1" z3="2.875454054702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378909141522e0" y3="1.275117267783e1" z3="4.001158892315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155454577686e0" y3="1.346723747874e1" z3="4.249826273845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159219657638e0" y3="1.488231707406e1" z3="3.308654812837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382742636862e0" y3="1.555306343839e1" z3="1.729352063564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851225411396e0" y3="1.273194905329e1" z3="3.113489584474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604472264735e0" y3="1.345321474704e1" z3="3.324450678345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586834258162e0" y3="1.484964312728e1" z3="1.831254763950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813663657337e0" y3="1.556414151058e1" z3="-1.894163737955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229932117578e1" y3="1.274744979218e1" z3="3.279191249622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106968914295e1" y3="1.342102650798e1" z3="2.959540174491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109504502318e1" y3="1.482616624441e1" z3="-7.299028992238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233552674496e1" y3="1.556568435990e1" z3="5.541085006776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473507090137e1" y3="1.278041886282e1" z3="2.034315869827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353307749779e1" y3="1.347237729413e1" z3="2.981539155558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352634478106e1" y3="1.490491433255e1" z3="2.240636859339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477447827656e1" y3="1.563459623549e1" z3="2.475613481409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725400641246e1" y3="1.277418452611e1" z3="-7.981448439006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596605310096e1" y3="1.352416389417e1" z3="-3.562893017631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599857368815e1" y3="1.494650892273e1" z3="2.614450903707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722353533017e1" y3="1.562040013373e1" z3="2.889399586589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968403283916e1" y3="1.277945657962e1" z3="2.676095971452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848025612131e1" y3="1.349952527044e1" z3="2.080386965435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846483954571e1" y3="1.489735048667e1" z3="2.474017726683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969344642165e1" y3="1.560371577205e1" z3="1.892150251757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.585732256269e-3" y3="1.708270364394e1" z3="-1.930264796959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226730072714e0" y3="1.775536600393e1" z3="1.897455593550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212407192342e0" y3="1.916375684843e1" z3="2.546311295715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.406424687040e-2" y3="1.985976358208e1" z3="1.882834132474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480064921644e0" y3="1.702026271490e1" z3="1.491577948091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272849946264e0" y3="1.776074053086e1" z3="6.688414581042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267032899725e0" y3="1.914088391335e1" z3="1.821610558968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505082518060e0" y3="1.985496062777e1" z3="2.331551723299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907652304549e0" y3="1.700314714102e1" z3="2.011622608930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707703498490e0" y3="1.772492945579e1" z3="2.513657508746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719835253723e0" y3="1.914971562188e1" z3="2.420492860740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947874999212e0" y3="1.986819625826e1" z3="1.856687545625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404846819637e0" y3="1.697607039205e1" z3="-1.863189190585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125568321896e0" y3="1.772935706582e1" z3="-1.264614737852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163708124551e0" y3="1.916747639739e1" z3="9.838853546311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382953684559e0" y3="1.984519515142e1" z3="8.502048010383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847668334087e0" y3="1.702630889014e1" z3="-2.177629115973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642998839003e0" y3="1.773096374719e1" z3="1.049316284925e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630265140096e0" y3="1.912747704111e1" z3="7.159044081394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857134719326e0" y3="1.983160751187e1" z3="1.382506694157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229703195448e1" y3="1.698574770342e1" z3="-2.717104776122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105624052011e1" y3="1.771801116261e1" z3="-2.677485367744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107762025025e1" y3="1.911960018996e1" z3="9.962762478178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230872437855e1" y3="1.984585035225e1" z3="1.268330831439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479402796052e1" y3="1.702841468340e1" z3="1.519590872766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357907793506e1" y3="1.774375600059e1" z3="-2.117144969667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046680437e1" y3="1.917718585999e1" z3="3.976850724062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475289949145e1" y3="1.987092158665e1" z3="4.774583759063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723107813395e1" y3="1.703528045229e1" z3="3.218448749639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600388696337e1" y3="1.773804468848e1" z3="2.331432798906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600385238489e1" y3="1.915720877772e1" z3="9.524375254424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721702153348e1" y3="1.983211202731e1" z3="7.720709291398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968943282704e1" y3="1.703940260859e1" z3="2.410397647160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845906284773e1" y3="1.774430633983e1" z3="3.194011069556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844938703472e1" y3="1.915434583568e1" z3="2.441471339217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967700436728e1" y3="1.987322184904e1" z3="2.198156961043e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131794381870e-1" y3="1.644800702726e1" z3="-1.516710879140e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.704577517065e0" y3="1.730867818187e1" z3="-1.414592834968e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299749146773e1" y3="1.735438037075e1" z3="-1.497025976199e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400319188532e0" y3="1.404973533967e1" z3="-1.500088302734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045242211314e1" y3="1.506085246553e1" z3="-1.391298039000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659618736997e1" y3="1.320672116395e1" z3="-1.312269046382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.229633694730e0" y3="9.882565857384e0" z3="-1.381639112328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.889769616060e0" y3="8.932478070774e0" z3="-1.536766701360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354258733560e1" y3="9.933171541852e0" z3="-1.431699901595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.139572364296e0" y3="8.818084813244e0" z3="-1.514476169256e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043134173494e1" y3="8.808899543172e0" z3="-1.486221630952e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781469765132e1" y3="6.717838177809e0" z3="-1.343066328999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.844087323370e0" y3="2.573197633731e0" z3="-1.470200070001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.495097604346e0" y3="2.599710530457e0" z3="-1.425780580776e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404572480088e1" y3="2.589140707246e0" z3="-1.351582904658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298975713162e0" y3="1.468781582623e0" z3="-1.396572621791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.708759504202e0" y3="1.502562524030e0" z3="-1.383929655813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660381599147e1" y3="3.162711185055e-1" z3="-1.517370682740e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,-.0248,.0619;-1.1881,.6849,-.0135;-1.1663,2.1257,-.2707;.0286,2.8848,.0673;2.5157,-.0104,.1172;1.2712,.6797,-.1779;1.2763,2.1852,-.1144;2.5114,2.8664,.2106;4.9512,.013,.1116;3.7101,.7164,.0846;3.6843,2.14,.0996;4.9042,2.8861,-.1148;7.3742,-.0185,.0158;6.179,.6886,-.0187;6.2006,2.1374,-.2544;7.3989,2.875,.0921;9.8777,-.0185,.118;8.6378,.683,-.1915;8.6485,2.1815,-.0689;9.8679,2.8585,.3175;12.2983,-.0118,.2162;11.063,.7009,.2069;11.0664,2.1436,.2907;12.2739,2.8663,.2953;14.7181,.0095,.007;13.5144,.6888,.1182;13.4827,2.1418,-.0786;14.756,2.8957,-.0878;17.244,-.0197,-.2533;15.9462,.7404,-.2977;15.9973,2.1601,.0006;17.1934,2.8273,.108;19.6971,.0142,.078;18.4687,.7325,-.0099;18.4228,2.1056,.0274;19.6458,2.8611,-.1758;.0134,4.2471,.2668;-1.2342,4.9595,.2759;-1.2291,6.3868,.3522;-.0024,7.0932,.3724;2.4928,4.2775,.365;1.2523,4.9801,.3821;1.2389,6.3772,.4048;2.4706,7.1156,.3318;4.933,4.2934,.2511;3.7145,4.9862,.3853;3.7267,6.4082,.3117;4.9259,7.0785,.0817;7.3855,4.2461,.2676;6.1485,4.9704,.27;6.1624,6.3917,.1755;7.3858,7.0597,.0604;9.8482,4.2631,.4436;8.6157,4.9629,.3726;8.6102,6.3672,.2399;9.8465,7.0611,.1789;12.2915,4.2626,.4131;11.0718,4.9775,.4874;11.0539,6.3967,.374;12.2993,7.1214,.3246;14.7511,4.3065,.2621;13.5364,4.9912,.3894;13.5332,6.4017,.4222;14.765,7.1002,.3471;17.2171,4.2633,.1739;15.9817,4.9875,.2444;15.9704,6.3879,.2523;17.1744,7.1183,-.0966;19.6718,4.2715,.168;18.4312,4.9391,.1742;18.4706,6.368,-.0909;19.6869,7.1026,.2016;-.0284,8.488,.2286;-1.2274,9.2146,.2303;-1.2275,10.648,.2089;-.0154,11.3727,.0997;2.4487,8.4819,.1683;1.2084,9.1811,-.0698;1.2369,10.6624,-.1567;2.4951,11.3617,.1394;4.9019,8.4804,-.3288;3.6411,9.2313,-.196;3.6935,10.6626,.1088;4.9195,11.3451,.2542;7.4148,8.4927,-.2228;6.1579,9.2579,-.3316;6.1549,10.6582,.1052;7.3662,11.3278,.2637;9.8339,8.4784,-.1796;8.6217,9.235,.068;8.6137,10.6043,.1903;9.8581,11.321,.2335;12.32,8.4678,.0328;11.1121,9.2225,-.2718;11.0844,10.656,.0496;12.2872,11.3545,.1316;14.7929,8.502,.1268;13.5599,9.1489,-.2131;13.5384,10.6973,-.2097;14.7781,11.3822,.068;17.214,8.5498,.1433;15.9865,9.2367,.1166;15.9893,10.6652,.0736;17.2267,11.3364,.1365;19.6629,8.5064,.223;18.4277,9.2247,.2141;18.4315,10.6484,.2519;19.6751,11.3557,.2638;-.0005,12.7517,.0759;-1.2014,13.491,.1798;-1.2179,14.8933,.05;-.0096,15.6089,-.344;2.4988,12.7559,.2129;1.2676,13.4329,-.1783;1.2861,14.8992,-.3281;2.4968,15.6165,.0648;4.9205,12.7585,.4046;3.697,13.4694,.3253;3.6904,14.9032,.2598;4.9205,15.6054,.2875;7.3789,12.7512,.4001;6.1555,13.4672,.425;6.1592,14.8823,.3309;7.3827,15.5531,.1729;9.8512,12.7319,.3113;8.6045,13.4532,.3324;8.5868,14.8496,.1831;9.8137,15.5641,-.1894;12.2993,12.7474,.3279;11.0697,13.421,.296;11.095,14.8262,-.073;12.3355,15.5657,.0554;14.7351,12.7804,.2034;13.5331,13.4724,.2982;13.5263,14.9049,.2241;14.7745,15.6346,.2476;17.254,12.7742,-.0798;15.9661,13.5242,-.0356;15.9986,14.9465,.2614;17.2235,15.6204,.2889;19.684,12.7795,.2676;18.4803,13.4995,.208;18.4648,14.8974,.2474;19.6934,15.6037,.1892;.0076,17.0827,-.193;-1.2267,17.7554,.1897;-1.2124,19.1638,.2546;.0241,19.8598,.1883;2.4801,17.0203,.1492;1.2728,17.7607,.0669;1.267,19.1409,.1822;2.5051,19.855,.2332;4.9077,17.0031,.2012;3.7077,17.7249,.2514;3.7198,19.1497,.242;4.9479,19.8682,.1857;7.4048,16.9761,-.1863;6.1256,17.7294,-.1265;6.1637,19.1675,.0984;7.383,19.8452,.085;9.8477,17.0263,-.0218;8.643,17.731,.0105;8.6303,19.1275,.0716;9.8571,19.8316,.1383;12.297,16.9857,-.2717;11.0562,17.718,-.0268;11.0776,19.1196,.0996;12.3087,19.8459,.1268;14.794,17.0284,.152;13.5791,17.7438,-.2117;13.5405,19.1772,.0398;14.7529,19.8709,.0477;17.2311,17.0353,.3218;16.0039,17.738,.2331;16.0039,19.1572,.0952;17.217,19.8321,.0772;19.6894,17.0394,.241;18.4591,17.7443,.3194;18.4494,19.1543,.2441;19.677,19.8732,.2198;-.1132,16.448,-1.5167;6.7046,17.3087,-1.4146;12.9975,17.3544,-1.497;1.4003,14.0497,-1.5001;10.4524,15.0609,-1.3913;16.5962,13.2067,-1.3123;1.2296,9.8826,-1.3816;6.8898,8.9325,-1.5368;13.5426,9.9332,-1.4317;4.1396,8.8181,-1.5145;10.4313,8.8089,-1.4862;17.8147,6.7178,-1.3431;-1.8441,2.5732,-1.4702;5.4951,2.5997,-1.4258;14.0457,2.5891,-1.3516;1.299,1.4688,-1.3966;8.7088,1.5026,-1.3839;16.6038,.3163,-1.5174;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4613576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4667372</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0510990</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6603277</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4032551</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9633938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4481760</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4551606</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4518588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4399218</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0240315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4486735</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4371453</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313353</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4482080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4385343</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328132</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480825</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4407889</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324489</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480033</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4428236</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325624</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4479829</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4448000</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0327439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4463562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480013</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4468973</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0327883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4473198</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0327276</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4479289</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0327107</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.447873</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">9.623364267487e-3 7.959009243321e-2 -2.299912736657e-2 -4.750213301689e-2 -1.378350346917e-2 -2.736884118825e-2 -3.478616998436e-3 6.189878166297e-2 -3.018677891712e-2 3.638327174168e-2 -2.650113851739e-2 -2.099536674240e-2 3.299308228805e-2 3.565117184288e-2 -2.598978835922e-2 7.454153772749e-3 6.962524369637e-2 -4.782306204751e-2 -1.255044648490e-2 -5.510680713787e-2 2.535528216464e-2 -3.082120478068e-2 2.342030387716e-2 3.115750403893e-3 -3.480479424663e-2 7.849648540609e-3 -2.573779096080e-2 -5.371096315299e-2 3.700465673174e-2 -4.235661673910e-3 5.285026963447e-2 -4.886760446872e-2 -9.072650848524e-3 -3.055090663766e-2 3.197954934869e-2 -3.572409740139e-2 -2.952903143253e-2 6.711223853378e-2 -2.387786945918e-2 4.435985595189e-2 -2.106863236321e-2 -6.101257195844e-2 3.160833283232e-2 -5.821104162426e-3 9.054595027510e-3 -3.938941433399e-2 3.194295644792e-2 1.440430501115e-4 -2.392800995056e-2 3.048355153704e-2 
-1.172005827228e-3 4.279651971796e-2 1.774269544541e-2 3.961378123794e-3 3.126009412260e-3 4.751477038741e-2 -4.096498156902e-2 -1.400386624260e-2 9.962740236888e-3 -1.078711863534e-2 -1.427264193972e-2 4.664485116800e-3 1.317831932539e-2 1.278706384021e-2 1.373636123365e-3 -1.694760620937e-2 -4.066147275290e-2 -5.402654890782e-2 4.483312599605e-2 -3.033770181014e-2 4.012559938344e-2 6.018664418509e-2 3.717874064338e-2 1.354173948216e-2 -3.267138240991e-2 -7.221280855348e-3 4.348827574573e-2 -1.058101251623e-2 -1.883692445208e-2 1.229823697450e-2 -3.182737233712e-4 -1.749924172089e-2 3.575603136667e-2 6.117958894228e-3 7.007013874049e-2 -1.437174543711e-2 -7.060943385768e-3 -7.238775127878e-3 -1.698924049578e-2 -3.117016033828e-2 4.423785374360e-2 5.050533813787e-2 -3.992234031750e-3 -5.469273724241e-2 1.127011706841e-3 -5.047226247684e-2 1.102816501396e-3 3.198511095187e-2 -1.154747472296e-2 -7.422310066194e-2 -3.420789802760e-2 -2.420238325762e-2 4.887414141744e-2 2.636215277686e-2 -4.302417945681e-2 
1.228321872399e-2 -1.074404537643e-2 -4.647936484566e-3 -2.270842349549e-2 3.820960122245e-2 2.860494383177e-2 1.774174852772e-2 -3.031916788023e-2 1.428572764363e-2 -1.176064541929e-2 3.086626556584e-2 2.593398621938e-2 7.655709150748e-3 -5.913087147745e-3 6.343431389751e-2 1.157298846063e-2 -1.915033964532e-2 -1.148118768276e-2 -2.360650543519e-2 4.885685464741e-2 2.230565362278e-2 5.571055645122e-3 4.321568045212e-2 -1.766076932926e-3 3.842379532085e-2 -7.285021571888e-2 1.986059245073e-2 5.844962421443e-2 -5.976613334914e-2 -2.623803824208e-2 -2.882391057707e-3 6.808634941991e-2 3.097807527476e-2 -1.381299169715e-2 5.054292235090e-3 4.572840423357e-3 -7.885981265240e-2 -8.590115489357e-3 -2.830651732912e-3 -2.812464523127e-2 -4.934015339067e-2 -2.340808729647e-4 1.723618284373e-2 -3.098234080942e-3 -2.290249003515e-2 4.466246981370e-2 -3.150110166939e-2 -2.112325565833e-2 5.198471179666e-2 1.670178832669e-3 2.776269672081e-2 -7.273276136773e-2 -4.598197131289e-2 3.117243258120e-2 3.816531692591e-2 
4.105545304680e-2 1.323141012000e-2 -3.036914521645e-2 2.626205242018e-2 1.640452423302e-2 4.756838711129e-2 -5.564995727487e-2 4.000626473642e-2 2.616460403807e-2 -3.018562553885e-2 1.223552045686e-2 -1.465406679824e-3 1.398467722868e-2 3.538656961261e-2 -2.557960864712e-2 -2.312466470931e-2 3.805081530836e-4 -2.938600723756e-3 -2.631544640480e-2 3.934270792913e-2 2.513890718969e-2 5.192427010751e-4 2.535003456193e-2 -2.174606229133e-2 -3.615809785489e-2 8.349352373758e-3 1.522752703880e-3 -3.802455246473e-2 2.389871190708e-2 1.381535898515e-2 1.722745886847e-2 4.641597131832e-3 8.375346664171e-3 3.495184313486e-2 -5.765377685417e-2 3.191901175687e-2 -3.114449476862e-2 -5.014460675151e-3 4.869599571393e-3 1.181865675914e-2 5.484002973685e-3 4.707327513483e-6 -5.096868711250e-3 6.271022238828e-3 -9.867833835517e-3 1.520325613275e-3 2.604810603370e-2 -1.473526083395e-2 -3.693053741926e-2 -4.123405313691e-2 -4.302440478860e-2 2.987100101181e-2 3.495852016769e-2 1.934945370821e-2 1.505397823666e-2 
3.464776943355e-2 -3.966849584297e-2 2.871490852780e-2 3.634969203435e-2 -1.083886793788e-2 -5.279791358245e-2 1.808636704952e-2 -8.351894109606e-3 1.342547189354e-2 -2.682428649841e-3 6.509399336467e-3 3.334108392260e-2 -7.108138254737e-4 1.011868612039e-2 2.718462477329e-2 -6.366952589738e-2 7.540650410787e-2 -4.740841060830e-2 6.295565421383e-2 -6.193233998755e-2 -2.877073832089e-2 -9.456312809464e-3 8.596051190549e-2 2.969370866908e-2 -3.832659864762e-2 9.860017409605e-3 5.588350892325e-2 3.393968158855e-2 7.419688348535e-2 -6.809102138728e-2 4.495509349629e-3 -2.723276385698e-2 -1.616519282940e-3 -4.459808514423e-2 5.050819014058e-2 -1.693156399278e-2 -1.245876140794e-2 1.306620330977e-3 -2.298681769019e-2 1.279817215601e-2 -8.340266684294e-3 3.309649696625e-2 -9.766260093776e-3 1.692777674984e-2 1.038148853995e-2 1.254957068025e-2 -3.122423974761e-2 -1.675810455525e-2 5.790221540152e-3 3.623841502264e-2 -2.398237867061e-2 6.991879465470e-3 3.148949807451e-2 6.726384076721e-3 -2.516889243900e-2 
1.267658646918e-2 -2.981648327611e-2 1.316745909902e-2 6.179122514798e-3 3.700279515342e-2 -2.764344823539e-2 -2.414938052114e-2 -1.175840077206e-2 3.476727873536e-2 -3.369684508787e-2 -4.398567830554e-3 -9.545811151621e-3 -5.307709547647e-3 -1.669542718409e-2 -3.378400445145e-2 7.484572500444e-3 -5.804867149242e-2 -9.460758874121e-3 -6.167521144617e-3 -3.060737829267e-4 -2.179673581094e-2 3.688133452741e-2 4.066946483510e-2 -4.175926770686e-2 -1.879191541626e-4 -3.399178807690e-2 -5.406500137947e-2 2.273992780506e-2 -5.223516498205e-2 -2.286010974147e-2 4.874809834692e-3 5.006816540808e-2 6.028762978173e-3 -2.839748449797e-2 -3.495193407927e-2 -1.833971894045e-2 -4.857688500865e-2 -5.085242858019e-3 -3.717005022982e-2 -1.499941362183e-2 4.292912589250e-2 -3.480034942173e-2 5.586500008199e-4 -2.707087384914e-3 4.011512547403e-2 -2.606711803619e-2 -4.637620394459e-2 1.145647095179e-2 6.617966064690e-2 -1.165815233828e-2 1.109812503767e-2 -5.669588083562e-2 4.142778466905e-2 -7.405879774996e-3 
8.807546315620e-3 -2.297515793260e-2 -3.025938015040e-2 -3.242253693187e-2 -1.381080198784e-2 -1.610477719984e-2 -8.151069259126e-2 -7.843119294210e-2 3.710285385500e-3 4.351455825704e-2 6.597943146428e-2 1.331383474859e-2 -3.350760898053e-2 -4.363416976237e-2 -2.533054817293e-2 -8.130034273632e-3 4.366650175835e-2 4.905805220613e-2 -5.783615356725e-4 -8.692519230613e-2 3.753413096233e-3 1.335001229781e-2 3.654491086999e-2 -4.957381486468e-3 -2.558216002462e-2 3.671130055380e-2 -1.788420196299e-2 1.506983512854e-2 -7.933987569733e-3 -3.087085972870e-3 -5.220125995760e-2 2.902167933814e-3 -1.410697756627e-2 5.253412457462e-2 -4.175189438841e-3 1.335275146311e-2 -1.226294191810e-2 -5.240245886221e-2 5.197585735433e-3 -5.521869662311e-3 -1.657694869950e-2 -1.356374218802e-2 -2.886981987805e-2 3.341007748161e-3 1.127069883715e-2 1.147608118341e-2 3.527818393442e-2 1.155218847503e-2 -1.142753957982e-2 -1.796712517576e-2 -1.650635200434e-2 4.422465955873e-2 -1.840417253583e-2 2.684453050784e-3 -3.628837904795e-2 
2.985735346311e-2 1.524552203386e-2 2.030273018275e-2 7.651120638534e-2 2.749807257771e-2 -2.171115202560e-2 1.846533763421e-2 3.559504581411e-2 -8.188914501803e-3 3.393026334083e-2 1.790853898119e-2 6.360877201802e-2 1.778444472635e-2 -2.773248057144e-2 -4.587673209313e-2 1.115274024922e-1 -3.290372765789e-2 -2.256732813933e-3 7.584761569823e-2 1.888623730688e-2 1.546191468286e-2 6.133114701199e-3 1.943878437076e-2 6.688162203265e-3 -6.778263959532e-3 -7.064756097931e-3 2.530792462409e-2 1.194632891349e-2 2.222879281628e-2 -1.548034006907e-2 4.003956449072e-2 -4.010400643934e-2 -1.648373318014e-2 -1.337988098562e-2 2.089028671691e-2 -1.421703264356e-2 -1.506255949046e-2 1.942035010561e-2 4.895754234631e-3 4.252339682753e-3 1.597493946067e-2 -1.228398940856e-2 4.421676939576e-2 1.458305458553e-2 1.174569340912e-2 2.503311779546e-2 1.290554982275e-2 1.499656878681e-2 -1.943076003241e-2 2.513833033068e-2 -1.200508173028e-2 3.854538323320e-2 1.242056288208e-2 -5.032864805731e-2 6.921226985418e-2 
2.588014774712e-2 5.608528548578e-2 2.612461838511e-2 8.491780589870e-3 5.444030164620e-5 -4.078276871016e-2 3.943077172081e-3 4.711051914767e-3 -6.614789283010e-2 4.077720913283e-2 -1.451055338588e-2 5.100412336633e-2 1.127380476684e-2 -4.119104300425e-2 -2.842235340214e-2 1.153336428142e-2 -6.395308892045e-3 -2.152344445326e-2 4.867448417319e-2 -1.018342325434e-2 1.573579299888e-2 -2.851712852834e-2 2.172672923202e-2 2.794388636505e-2 1.775545623203e-2 7.306063991152e-2 -1.351148099871e-2 3.206892635799e-2 -4.219871277046e-3 -6.236940576012e-3 4.540925446814e-2 7.961020118530e-3 -5.627190013589e-2 -1.451563923957e-2 -1.454529037318e-2 -5.179793805839e-3 2.149225863254e-2 -9.390961940383e-3 -4.668787270574e-2 -6.196811307293e-3 -4.869024895513e-2 -3.485009283341e-2 4.215561955432e-2 -1.167123802985e-3 -3.090923093068e-2 4.070482992827e-3 4.389558221728e-2 -5.048793407701e-4 1.596609933137e-2 -5.686071762824e-2 -5.056521368096e-2 3.203678976637e-2 -3.686777339891e-2 -2.197329251493e-2 2.035007482657e-3 
1.780355385185e-2 3.257430105008e-2 -2.529874364497e-2 4.478663756361e-2 -5.354285642621e-2 -4.686895985103e-2 1.994752918139e-2 -5.118686337433e-2 -2.054557446056e-2 2.188531167943e-2 -6.795342322839e-3 4.627819859797e-5 4.821232240372e-2 4.051836253022e-3 1.385395979930e-2 2.396447778988e-2 -1.820447826019e-2 3.928407393878e-2 -4.560857236283e-3 2.058946117727e-3 1.274235867799e-2 -1.179263706349e-2 -2.192058029732e-2 -1.313502626118e-2 1.305944347261e-2 2.667844087781e-2 1.151190583840e-2 -5.426813495669e-2 -2.106877267584e-2 3.599118848848e-2 -1.430499370379e-2 3.042369163658e-2 2.038704920475e-2 4.579632329164e-2 -5.669866229569e-2 2.329936306787e-2 -3.528143698104e-2 6.121477257672e-3 -3.231933935519e-3 2.693254350355e-2 -3.181581956694e-2 2.878215939029e-2 -2.469664000626e-2 1.559187401357e-2 4.285413920123e-2 -9.709906365652e-3 3.328780913252e-3 5.685062958253e-3 -1.303634243695e-3 -6.665235635448e-3 -1.030645779871e-2 7.055834727497e-3 3.869954818949e-2 -1.549131986925e-2 -6.884069837943e-2 
2.539962968182e-2 4.250854411400e-2 4.081296237708e-3 -2.068961727159e-2 -1.196921393109e-4 3.515885991509e-2 2.714535703752e-2 -1.232961852230e-1 -1.653732189091e-2 9.795436308604e-2 -2.257747178727e-2 2.737937439301e-2 -1.335833137885e-1 7.675832435785e-3 -8.933848558211e-3 -4.129892672807e-2 1.231687290162e-2 -7.836588644914e-3 -2.147772641709e-2 -4.515428605695e-2 -2.864193141852e-2 -7.085867094676e-3 1.714777306183e-3 -8.497742335528e-2 -4.490677575239e-2 -4.045599626491e-2 8.910205009341e-3 -3.212399091695e-2 -1.579605373143e-4 1.883097332905e-2 1.413703473129e-2 2.591214028494e-2 5.138331335200e-2 -2.443194072900e-2 -2.286180383578e-2 5.846377149911e-3 1.726279128277e-2 -1.317968953921e-2 -2.929664862956e-2 -2.937255846226e-2 -8.493937992167e-4 8.890415293826e-3 -3.740705599980e-2 -8.794655518770e-3 2.055830117102e-2 2.167905177179e-3 8.578861088800e-3 1.125430811381e-2 5.331827699409e-3 -3.835540234326e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.820914705051e-2 -1.049591757649e-2 7.077461479647e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.335833137885e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.283171881748e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.335833137885e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018577189869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921564134205e-1 5.102827774967e-1 4.607967788108e-1 7.586472939795e-1 4.544733720342e-1 5.067081575953e-1 1.816986282779e-1 4.895008272059e-1 4.948057599393e-2 3.340846946183e-2 4.828420724336e-3 3.073997260856e-2 4.585550225944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019140592980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978292564840e-1 5.065297373971e-1 4.652990471966e-1 7.600629048679e-1 4.549865275468e-1 4.767489768575e-1 1.837991123479e-1 5.114908430136e-1 4.604247450922e-2 2.679503862857e-2 5.234577348908e-3 3.531511950260e-2 4.900697727971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988854057806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869621359784e-1 5.872498517811e-1 3.904461044076e-1 5.854919940485e-1 3.939876049018e-1 5.415059972032e-1 3.022017351883e-1 5.121019444813e-1 5.064500126218e-2 6.329480353174e-2 5.984594187935e-2 5.901070929063e-2 5.611023385194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034438654147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.127076801773e-1 5.001980119926e-1 4.625189961349e-1 7.636132065572e-1 4.866081975083e-1 5.032146266985e-1 1.854982551249e-1 4.603925938589e-1 4.890595069144e-2 3.017937167369e-2 9.878053315451e-3 2.553316716542e-2 4.519054324797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013694154587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936718276037e-1 5.099533715890e-1 4.518373722028e-1 7.619029514012e-1 4.595915219492e-1 5.070254545935e-1 1.825685543169e-1 4.863196268308e-1 4.798417354312e-2 3.213682291990e-2 5.249076160692e-3 2.877883536750e-2 4.667456610853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991584486251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969177184094e-1 5.833058358462e-1 3.957542905098e-1 5.923001651989e-1 3.956554286059e-1 4.967704712429e-1 2.909084475676e-1 5.562322223677e-1 5.636619878490e-2 5.681550234900e-2 5.945884794196e-2 6.170578193189e-2 4.939357549437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980409044696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945504780312e-1 5.857886765612e-1 3.957114383303e-1 5.804571715292e-1 3.853249881792e-1 5.053800120397e-1 2.873045953256e-1 5.638638816558e-1 5.315072945306e-2 5.061931418865e-2 6.476897357079e-2 6.395798227694e-2 4.953080355425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019256381643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885137196536e-1 5.116125470635e-1 4.567953684672e-1 7.638996801231e-1 4.624458489682e-1 4.994745072397e-1 1.872205262372e-1 4.852980394342e-1 4.767497300164e-2 3.269277181011e-2 6.094541897741e-3 3.022340565041e-2 4.731045209677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989518860337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763255315225e-1 5.197094721862e-1 4.510948626794e-1 7.534286091016e-1 4.326333415201e-1 5.023657881345e-1 1.785849524957e-1 5.122044123400e-1 4.764535155975e-2 3.186646394208e-2 2.763881662914e-3 3.398929698516e-2 4.690689620664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997086601342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750099201968e-1 5.208752421093e-1 4.423616313515e-1 7.503064211808e-1 4.506470090945e-1 5.052992598244e-1 1.807661479592e-1 5.040910636495e-1 4.657084631857e-2 3.507545048129e-2 3.157471083462e-3 3.439529659181e-2 4.853084150092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007518224054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923082991108e-1 5.116946373362e-1 4.301970279216e-1 7.455104655287e-1 4.724672429704e-1 5.155129671718e-1 1.882829061250e-1 4.859370883693e-1 4.639367002563e-2 3.488475335803e-2 6.430379972911e-3 2.873952834031e-2 4.915925782282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973292251165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924922228128e-1 5.856128298611e-1 3.978524535066e-1 5.712750642407e-1 3.849013480871e-1 5.458199571516e-1 2.931375279917e-1 5.248536014775e-1 4.918167810295e-2 5.799555563204e-2 6.788413672380e-2 5.128189623095e-2 5.100397934647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020268811492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960294980244e-1 5.077609333546e-1 4.595213173260e-1 7.690564000220e-1 4.536937330344e-1 5.024920177941e-1 1.782518101245e-1 4.915395289817e-1 4.864959696226e-2 3.260811708572e-2 3.821656317414e-3 2.992385605723e-2 4.692034640750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019224813632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977559273389e-1 5.069604665268e-1 4.642046848784e-1 7.566163445984e-1 4.597208941340e-1 4.782370071952e-1 1.837430011912e-1 5.096804211907e-1 4.534211396958e-2 2.717160617870e-2 4.929695565702e-3 3.581837628331e-2 4.904427458074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993208895798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880737485048e-1 5.856665133337e-1 3.894630469504e-1 5.930762256656e-1 3.967208282843e-1 5.402654297113e-1 3.019382038434e-1 5.081750755416e-1 5.120731578377e-2 6.257515657029e-2 5.852759565374e-2 6.011483170951e-2 5.740492424553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035460773824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.121651055639e-1 5.004131951272e-1 4.624577333833e-1 7.666271624540e-1 4.805686624744e-1 5.007058242909e-1 1.872360449177e-1 4.648235614151e-1 4.855694188890e-2 3.027710074398e-2 9.536621261232e-3 2.586753284093e-2 4.622528746220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014602284897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951109687754e-1 5.095900527513e-1 4.548201953733e-1 7.602952682153e-1 4.651021008165e-1 5.043637897559e-1 1.812811551902e-1 4.829763791407e-1 4.740836928502e-2 3.286176169858e-2 5.216371360460e-3 2.864609157570e-2 4.692978095860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990944082433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939737751497e-1 5.847786824754e-1 3.875990930728e-1 5.964252473677e-1 3.951063403986e-1 5.013334924415e-1 2.918437507974e-1 5.548309907775e-1 5.779287026394e-2 5.862500131378e-2 5.752779892988e-2 6.114674650888e-2 4.996029293537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975819625003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924532007024e-1 5.869946031313e-1 4.018024979640e-1 5.676676702434e-1 3.876927651547e-1 5.054674399267e-1 2.911710630672e-1 5.632283226896e-1 5.170980207367e-2 4.754927493149e-2 6.773990759959e-2 6.375275248056e-2 4.859032503826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012477666313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888232316170e-1 5.119699809123e-1 4.586524316582e-1 7.542727276733e-1 4.603247084157e-1 5.009684667496e-1 1.909464496096e-1 4.846584522142e-1 4.805593842955e-2 3.109748584247e-2 6.937477252492e-3 2.937808713322e-2 4.639222880498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996996282869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776362569944e-1 5.189531265258e-1 4.476418497239e-1 7.604098743350e-1 4.433371426993e-1 5.062911566565e-1 1.741042037512e-1 5.046469512614e-1 4.805906261088e-2 3.235911980384e-2 1.844852769716e-3 3.479646874242e-2 4.691621699497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999648460700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819997928921e-1 5.166389490063e-1 4.433056301440e-1 7.570369848169e-1 4.521248431135e-1 5.004277729313e-1 1.772274279249e-1 5.054267496533e-1 4.563248624926e-2 3.340527082770e-2 2.760889836666e-3 3.479338513321e-2 4.886827817118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994685303913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772323912585e-1 5.196246691639e-1 4.369178242241e-1 7.492392412341e-1 4.494720643436e-1 5.060801322451e-1 1.801314414023e-1 5.085966251219e-1 4.556867285506e-2 3.349792102187e-2 2.689198433427e-3 3.571443627457e-2 4.992068633445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014582620863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942907406001e-1 5.092756582205e-1 4.458399110876e-1 7.588582600974e-1 4.772353576406e-1 5.081232649758e-1 1.845574068158e-1 4.759162850989e-1 4.720117419016e-2 3.228094293419e-2 6.717178491681e-3 2.739563655492e-2 4.689080415508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012437134975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960970778154e-1 5.089512740985e-1 4.481270757859e-1 7.465383096542e-1 4.676757761590e-1 5.048971657912e-1 1.882850583496e-1 4.889926170423e-1 4.730281875031e-2 3.416763625947e-2 5.958122028995e-3 2.793420983733e-2 4.750999340260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023775163719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968568646064e-1 5.065621795791e-1 4.666342627298e-1 7.724406982909e-1 4.536352898630e-1 4.766218779716e-1 1.782904557451e-1 5.106037504102e-1 4.631574978372e-2 2.645706363772e-2 4.495575872524e-3 3.556462039853e-2 4.929677483018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986333244607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904405161264e-1 5.885799402021e-1 3.856066836528e-1 5.739404685478e-1 4.124111957937e-1 5.456224365476e-1 2.939293274182e-1 5.132650421927e-1 4.847916974490e-2 6.272445789227e-2 6.389184461190e-2 5.376251762906e-2 5.367964424755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974857435043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866158247285e-1 5.913453780620e-1 3.921170715538e-1 5.841877781292e-1 3.766997524780e-1 5.483456333282e-1 2.839010210280e-1 5.310379446552e-1 5.125124810325e-2 5.646347838451e-2 5.923867604340e-2 6.131520873840e-2 5.233841981112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978846889158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943152908036e-1 5.831936953992e-1 3.889935992725e-1 5.856510913283e-1 3.967011938525e-1 5.452573882785e-1 2.917632434028e-1 5.148462175782e-1 4.977038835295e-2 5.868347592063e-2 6.396270030041e-2 5.341490665162e-2 5.229369801701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990582417778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915454014600e-1 5.838027492708e-1 3.977010587120e-1 5.837330075215e-1 3.946460974237e-1 5.363426923577e-1 3.018673652323e-1 5.144365579872e-1 5.107260988814e-2 6.297368181527e-2 6.148379604815e-2 5.682066512120e-2 5.415673494058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034605657084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126639306570e-1 5.001029544482e-1 4.666602115677e-1 7.737559945722e-1 4.667035924585e-1 4.766475627629e-1 1.765410702176e-1 5.008108415660e-1 4.699709126342e-2 2.669570046597e-2 7.459791356468e-3 3.095977918932e-2 4.860713655834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999540586378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742043179315e-1 5.189875430493e-1 4.451118821377e-1 7.526604587172e-1 4.465839191036e-1 4.996108371762e-1 1.841241593395e-1 5.087925501270e-1 4.668328854761e-2 3.455734363691e-2 2.259367373650e-3 3.763839284467e-2 4.832652639355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995311392059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770236824527e-1 5.184817332734e-1 4.506053446698e-1 7.515260933005e-1 4.345301706606e-1 5.017111806762e-1 1.812905954478e-1 5.132492917613e-1 4.746164926279e-2 3.360952796848e-2 2.907068313185e-3 3.573060664883e-2 4.718444762298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012824865501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900981412015e-1 5.118051248801e-1 4.430818656460e-1 7.524166344244e-1 4.686553096865e-1 5.153242921651e-1 1.871991160243e-1 4.799699896982e-1 4.974696510499e-2 3.506790698880e-2 5.588612295546e-3 2.805843606490e-2 4.581247132081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010075339696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912734410670e-1 5.112391525739e-1 4.437655417441e-1 7.558559748161e-1 4.635208557751e-1 5.158657878640e-1 1.840648907879e-1 4.815101128811e-1 4.996376135881e-2 3.403660637757e-2 5.310588301583e-3 2.815687915849e-2 4.551174699017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974516354142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901077877981e-1 5.878014851518e-1 3.878556231038e-1 5.750953755736e-1 3.869181500264e-1 5.494197172504e-1 2.919563715928e-1 5.268869093698e-1 5.029085501050e-2 5.877382668130e-2 6.578162901895e-2 5.245096737841e-2 5.117765618618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996831163552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795811729328e-1 5.168020716148e-1 4.555935215596e-1 7.522037724621e-1 4.444584722997e-1 5.010811833813e-1 1.843745852129e-1 4.970332762248e-1 4.872897161796e-2 3.592982265700e-2 3.471878252165e-3 3.238200170999e-2 4.519043362661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997853527840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792313661795e-1 5.171134897634e-1 4.438785063246e-1 7.623090565298e-1 4.487328195768e-1 5.011354497721e-1 1.768104620812e-1 5.047193412204e-1 4.679725633246e-2 3.292026485423e-2 2.736746855996e-3 3.408490963597e-2 4.738385871373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999885301297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769769179886e-1 5.191231744406e-1 4.424411048977e-1 7.574950594808e-1 4.525773858305e-1 5.057470434538e-1 1.768221022827e-1 5.030040163286e-1 4.671034337192e-2 3.495328903451e-2 2.161379494043e-3 3.379707985421e-2 4.807640483933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996209675815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804198269188e-1 5.172849422514e-1 4.512627434288e-1 7.596652700336e-1 4.384805857555e-1 5.019343765536e-1 1.746914088462e-1 5.078013075166e-1 4.772362128860e-2 3.522840802512e-2 2.085822053147e-3 3.296368591171e-2 4.666767723208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001577286475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820147629257e-1 5.154819832451e-1 4.486988567162e-1 7.680390134160e-1 4.470019811579e-1 4.973633879225e-1 1.722342647067e-1 5.055689619134e-1 4.630833034729e-2 3.540689833681e-2 2.113266649958e-3 3.352549529512e-2 4.782008384227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997913509489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839546823418e-1 5.152864767166e-1 4.486255985394e-1 7.652570653571e-1 4.490586817119e-1 5.078192522639e-1 1.673715212437e-1 4.963881784907e-1 4.847446933179e-2 3.579804574055e-2 1.968660501339e-3 3.249401050937e-2 4.541686674082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000169193163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843407678283e-1 5.147700132195e-1 4.440321200160e-1 7.692282853633e-1 4.521503999990e-1 5.097027653716e-1 1.678862625437e-1 4.943804625751e-1 4.876608566270e-2 3.586720652723e-2 1.689623100645e-3 3.192470525792e-2 4.543049569790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992536310306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774100969359e-1 5.180200543574e-1 4.496799154769e-1 7.483759649057e-1 4.446196850796e-1 5.058761407899e-1 1.860346724858e-1 4.970383932826e-1 4.908317616075e-2 3.586492402753e-2 2.972933473797e-3 3.180933674269e-2 4.575101658724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013491634969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906972685661e-1 5.108312018318e-1 4.762992272796e-1 7.508189858854e-1 4.409400146629e-1 4.678041726983e-1 1.917067795972e-1 5.224306680812e-1 4.579830141879e-2 2.517452648935e-2 6.730149438873e-3 3.567756766122e-2 4.858277135793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999238485182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770911834073e-1 5.184843891669e-1 4.448100295541e-1 7.608744955408e-1 4.452091830095e-1 5.033502691294e-1 1.759214283224e-1 5.072005232191e-1 4.731946976520e-2 3.331951124537e-2 1.942043681988e-3 3.610966293369e-2 4.760629620658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993050637106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807276453919e-1 5.183266216896e-1 4.496122028269e-1 7.467786113028e-1 4.458795243081e-1 4.985070224205e-1 1.820935635824e-1 5.073521347460e-1 4.697138506077e-2 3.243041448751e-2 3.936721501553e-3 3.315272416203e-2 4.728206562643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016564663442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983510352336e-1 5.053227259068e-1 4.916795958504e-1 7.448501647133e-1 4.482719662757e-1 4.546889799812e-1 1.976455293316e-1 5.143736505833e-1 4.539418373954e-2 2.513087759527e-2 8.590991146664e-3 3.477227341045e-2 4.749268967414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995421727655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757044337392e-1 5.193805327484e-1 4.469230028433e-1 7.465756722886e-1 4.401749224698e-1 5.078610901060e-1 1.869717822523e-1 5.046691189901e-1 4.872547169867e-2 3.620207164922e-2 3.243300340336e-3 3.295286308065e-2 4.603746544779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991750571693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759501851416e-1 5.212918190524e-1 4.423871103498e-1 7.501849874599e-1 4.441583114932e-1 5.044330003501e-1 1.783212717321e-1 5.106066293202e-1 4.763893675213e-2 3.253295815998e-2 2.571302640589e-3 3.381045401116e-2 4.786360522983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998846712344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752952677737e-1 5.199286698108e-1 4.513450336543e-1 7.497974065765e-1 4.399937642126e-1 4.999329722476e-1 1.804192688024e-1 5.133476887090e-1 4.711442282822e-2 3.213731145767e-2 2.853196034562e-3 3.884734723909e-2 4.783436299736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025177883567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056208316851e-1 5.005254110823e-1 4.786820871295e-1 7.760540039928e-1 4.515275572245e-1 4.651260428116e-1 1.771622527914e-1 5.085122649029e-1 4.583653039707e-2 2.650915668277e-2 6.433671093547e-3 3.530937385199e-2 4.787869992149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997433313226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778241529024e-1 5.186748710537e-1 4.443837496267e-1 7.576835008353e-1 4.445131959913e-1 5.051461153436e-1 1.785281388639e-1 5.069314552348e-1 4.710083958162e-2 3.431152415492e-2 2.055235493343e-3 3.264954672368e-2 4.763098742081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994818545943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810980791416e-1 5.170555479398e-1 4.455533810396e-1 7.597557853115e-1 4.443794217378e-1 5.046230932183e-1 1.752104548147e-1 5.045390532528e-1 4.778036614877e-2 3.347168737064e-2 2.484034333982e-3 3.216692838579e-2 4.670071324763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003396835290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831044530483e-1 5.154500868977e-1 4.533754375295e-1 7.527917912035e-1 4.456036632794e-1 5.015093767967e-1 1.779802324956e-1 5.051049288748e-1 4.815647661347e-2 3.314616379171e-2 3.132805427711e-3 3.741141805826e-2 4.663000127280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022420244068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033370342848e-1 5.033542816359e-1 4.822227619712e-1 7.583551803505e-1 4.533074761103e-1 4.633471649347e-1 1.873755257395e-1 5.100940561748e-1 4.543440006064e-2 2.542778162714e-2 7.421271737588e-3 3.496087776604e-2 4.778243167497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996462558717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803056234034e-1 5.171019762696e-1 4.491202391515e-1 7.549603401289e-1 4.450406476484e-1 5.045078252034e-1 1.784086422774e-1 5.021505721029e-1 4.824504495435e-2 3.494002132865e-2 2.933539700740e-3 3.243986448956e-2 4.630822205847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994047195775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803602943941e-1 5.181049792494e-1 4.447358289128e-1 7.597080417226e-1 4.473870126361e-1 5.033347517604e-1 1.719930612068e-1 5.062111903340e-1 4.696786918476e-2 3.292930521713e-2 1.972878993713e-3 3.262058899260e-2 4.772139317121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993489251772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781017661125e-1 5.189510029484e-1 4.497198556595e-1 7.526331656455e-1 4.448778143078e-1 4.980458653545e-1 1.800945967227e-1 5.068256706485e-1 4.730847861189e-2 3.247535910820e-2 3.577651653139e-3 3.391546575149e-2 4.696255924749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995765115849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772670498930e-1 5.177974043257e-1 4.579417245157e-1 7.475421008542e-1 4.445214710570e-1 4.961118561337e-1 1.887028494336e-1 4.989810140947e-1 4.838296901431e-2 3.526115297315e-2 4.857227772711e-3 3.306923324046e-2 4.532906254063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011432459949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904811552432e-1 5.109732921046e-1 4.723630365484e-1 7.594751411542e-1 4.447556757244e-1 4.686737787506e-1 1.854186903272e-1 5.181889788961e-1 4.568485149568e-2 2.582365179545e-2 6.361446781264e-3 3.473020576963e-2 4.850255535863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996606056530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775035277452e-1 5.188110479911e-1 4.435570956941e-1 7.526296451467e-1 4.497115605166e-1 5.085000457397e-1 1.786341174371e-1 5.016942773614e-1 4.803832540123e-2 3.451277610393e-2 2.705929791329e-3 3.392147418666e-2 4.638623341499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997662531194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799300836412e-1 5.176630548310e-1 4.460178826380e-1 7.664761309727e-1 4.489115817133e-1 5.058818943149e-1 1.707498858072e-1 4.996061287107e-1 4.833432671208e-2 3.383593558863e-2 1.932903066648e-3 3.193141369856e-2 4.639130949949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001053318303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763097822793e-1 5.192961195296e-1 4.517494670362e-1 7.576606356261e-1 4.455486819711e-1 4.949299079617e-1 1.814066052943e-1 5.067156388365e-1 4.621989627710e-2 3.566425727357e-2 3.103702793114e-3 3.433120742007e-2 4.811741600442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002238344642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830649968669e-1 5.153507022356e-1 4.467145320777e-1 7.607137404576e-1 4.521893314938e-1 4.978655012819e-1 1.754461356554e-1 5.041275707626e-1 4.643175214059e-2 3.364840080092e-2 2.642193687796e-3 3.618327696890e-2 4.786021021215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994218516307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756381674443e-1 5.198628795677e-1 4.424701141724e-1 7.503834857704e-1 4.385327335874e-1 5.101850060773e-1 1.807931746947e-1 5.084379094911e-1 4.849125344921e-2 3.439641676308e-2 2.365269062781e-3 3.592918252601e-2 4.673292370100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015979868918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952539831908e-1 5.089376128245e-1 4.394262623330e-1 7.565500601042e-1 4.754890949013e-1 5.127753759281e-1 1.874951282336e-1 4.780425220266e-1 4.794237785655e-2 3.426053816718e-2 5.947259078029e-3 2.680871047950e-2 4.705094379479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983505375872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887380203511e-1 5.870886426733e-1 3.847896042530e-1 5.793021871279e-1 3.974493483361e-1 5.491273739860e-1 2.972260321458e-1 5.174800991000e-1 5.044099682046e-2 6.143275482531e-2 6.294616527517e-2 5.402420753506e-2 5.345994344298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016865101206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897578164894e-1 5.115194765144e-1 4.733238205906e-1 7.567416494826e-1 4.452370254297e-1 4.723188094857e-1 1.870723897062e-1 5.160913637935e-1 4.591117738011e-2 2.531436532546e-2 6.190116428849e-3 3.882972208977e-2 4.855736848999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015669704286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895744393763e-1 5.131017333631e-1 4.748055153306e-1 7.623214586107e-1 4.348440772752e-1 4.726932838576e-1 1.767395914665e-1 5.260081426341e-1 4.655797965675e-2 2.593002476045e-2 4.620582593247e-3 3.921356056894e-2 4.925931479246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979971303397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891390446074e-1 5.873774327358e-1 3.859142514326e-1 5.809797053351e-1 3.868218638519e-1 5.494013216555e-1 2.950419953766e-1 5.235118200308e-1 5.120470159841e-2 5.968395671334e-2 6.278110445181e-2 5.474777910096e-2 5.336632650678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015218088238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953304646720e-1 5.077845508419e-1 4.394541150301e-1 7.584472681021e-1 4.714278515089e-1 5.121559462152e-1 1.878789420594e-1 4.817323086892e-1 4.729231929796e-2 3.371458388580e-2 5.861185654652e-3 2.698424148622e-2 4.715431079434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011739503828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905410087917e-1 5.096613990842e-1 4.559911577006e-1 7.605172154981e-1 4.469372568584e-1 5.050216474869e-1 1.852708837063e-1 4.952429988908e-1 4.899726305942e-2 3.186185014563e-2 6.049995552183e-3 2.933269083085e-2 4.631413622316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995817769896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753151075026e-1 5.204480236640e-1 4.364623598315e-1 7.529813395265e-1 4.522888252254e-1 5.082779343442e-1 1.768523815482e-1 5.077507082668e-1 4.626187960519e-2 3.394332812751e-2 2.282107753276e-3 3.395668970744e-2 4.899708479299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995545245751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758141870428e-1 5.193443568704e-1 4.360424221812e-1 7.569298650541e-1 4.549434176825e-1 5.082969905938e-1 1.764811030006e-1 5.035387067121e-1 4.603963833466e-2 3.398248031003e-2 2.640502940858e-3 3.292784226572e-2 4.856373276259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016760976590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974659086025e-1 5.088132395705e-1 4.630698642361e-1 7.550581714921e-1 4.497629191623e-1 5.096567000764e-1 1.812344057312e-1 4.881572526656e-1 5.014447918187e-2 3.463603523505e-2 4.777797251117e-3 2.822236314436e-2 4.576184024099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036903561828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088946923430e-1 5.055172527208e-1 4.677142368536e-1 7.630651904843e-1 4.944868490370e-1 5.003079959090e-1 1.798557883875e-1 4.555946464964e-1 4.920713247498e-2 3.008444702356e-2 1.125458169266e-2 2.487439099463e-2 4.604635741074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976619148281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887175598269e-1 5.896612616641e-1 3.902916214831e-1 5.667022227437e-1 3.976657164079e-1 5.202013491956e-1 2.873152246947e-1 5.569438291785e-1 5.282462077647e-2 5.059930615889e-2 6.435301945259e-2 6.246922394198e-2 4.887419275686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995178764383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951514604456e-1 5.857319792544e-1 3.922933758049e-1 5.862084383086e-1 3.995125953281e-1 5.106869481275e-1 2.937261089407e-1 5.472712421469e-1 5.714219386150e-2 5.905279067105e-2 5.830518172911e-2 6.157431332094e-2 4.852213644337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024925247230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998719961910e-1 5.074335455448e-1 4.637625188499e-1 7.542876135760e-1 4.586652517817e-1 5.036398154793e-1 1.830942796312e-1 4.888328057594e-1 4.965343896231e-2 3.391149962855e-2 4.807211241422e-3 2.981718550522e-2 4.714808507871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990704756829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983511179085e-1 5.812495758890e-1 3.969270221062e-1 5.988814541556e-1 3.803106422339e-1 5.380102727926e-1 2.940557007760e-1 5.228692631690e-1 5.219726925909e-2 5.742909157114e-2 5.666232854087e-2 5.890524587165e-2 5.485577255589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976086076784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870446113432e-1 5.896554799065e-1 3.872369640927e-1 5.504062038129e-1 4.136375695748e-1 5.450272904710e-1 3.050159265179e-1 5.140068699570e-1 4.709931769682e-2 6.277207840511e-2 6.896326671851e-2 5.212538750899e-2 5.309511077838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021318741931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002390544876e-1 5.050319473888e-1 4.705409851556e-1 7.610224755320e-1 4.518546564971e-1 4.738476429406e-1 1.848338210605e-1 5.108505771482e-1 4.603682369832e-2 2.618446259949e-2 6.187859073206e-3 3.570441861320e-2 4.898401773670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993697158128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771628022492e-1 5.182704731512e-1 4.556392980983e-1 7.522552364604e-1 4.418679982904e-1 4.949637861556e-1 1.821480515549e-1 5.063214869469e-1 4.765090214328e-2 3.082909341399e-2 3.707019210121e-3 3.632367341204e-2 4.655733704128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978983287621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869374513031e-1 5.906046708126e-1 3.823466914704e-1 5.656421688463e-1 4.143188294914e-1 5.488657235970e-1 2.911495353414e-1 5.193306884844e-1 4.723725047455e-2 6.163678552232e-2 6.599229710442e-2 5.078063291005e-2 5.414056226318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995731227654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012916929706e-1 5.807954986503e-1 4.008227243452e-1 5.934936483920e-1 3.921173150108e-1 5.336332405885e-1 2.943644812577e-1 5.179683268060e-1 5.133152009996e-2 5.764612594721e-2 5.943080910894e-2 5.863181089409e-2 5.420403358248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018708272818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013116106619e-1 5.041854257441e-1 4.951090957209e-1 7.507789620150e-1 4.499364460979e-1 4.493197749500e-1 1.934735723753e-1 5.140026310199e-1 4.505821513000e-2 2.419141480283e-2 8.274990447419e-3 3.563407134879e-2 4.743206250429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995808914874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845154746648e-1 5.160793252468e-1 4.498763822521e-1 7.537568324648e-1 4.487975218795e-1 4.965975199839e-1 1.784653708782e-1 5.045478857222e-1 4.693233657991e-2 3.195843072232e-2 3.512613355991e-3 3.363547432989e-2 4.713374679386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975282320401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835783588173e-1 5.921223298036e-1 3.949963925523e-1 5.640526097787e-1 3.935273906097e-1 5.434890450543e-1 2.967803274160e-1 5.272620355820e-1 4.821861575551e-2 5.900893508130e-2 6.629705673108e-2 5.322748597679e-2 5.272173724272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029125106172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017735353246e-1 5.089535947126e-1 4.413540203928e-1 7.655598385924e-1 5.085891426254e-1 5.141071777787e-1 1.780239075759e-1 4.508044770110e-1 4.846354074020e-2 3.137109717933e-2 1.048713885499e-2 2.357670359111e-2 4.606093179282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993935899327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781760389417e-1 5.176391832991e-1 4.551379392467e-1 7.430940909440e-1 4.393238916536e-1 5.051883558593e-1 1.891099242275e-1 4.996974066183e-1 4.959917475107e-2 3.548973655473e-2 3.515337551241e-3 3.267145458155e-2 4.529336509779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990380509640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769028830903e-1 5.195307598221e-1 4.482775287997e-1 7.513141671565e-1 4.432636327463e-1 5.032471418608e-1 1.784516311157e-1 5.055733210999e-1 4.767295543197e-2 3.317346278429e-2 3.184588555084e-3 3.324483476211e-2 4.654360241490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034541227485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153849042594e-1 4.984423041748e-1 4.648443084309e-1 7.544013872340e-1 4.800941867094e-1 4.978075956369e-1 1.954551203639e-1 4.678576420446e-1 4.851132783562e-2 2.807979143514e-2 1.147277749435e-2 2.699962547267e-2 4.519025639327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984537207270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.815077726213e-1 5.892634084403e-1 3.939656033554e-1 5.797749968681e-1 3.914802243296e-1 5.384085537077e-1 3.046127139258e-1 5.167476198586e-1 5.067090718612e-2 6.180130749775e-2 6.079053448717e-2 5.961679847888e-2 5.589676651357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021066096394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026883828749e-1 5.044693381147e-1 4.765318169119e-1 7.535220541913e-1 4.548073853058e-1 4.674744507171e-1 1.897290504728e-1 5.094530780995e-1 4.570078316380e-2 2.584640542413e-2 6.796038305773e-3 3.558996276594e-2 4.845735004681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018422728656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969185765830e-1 5.063034757817e-1 4.678854144692e-1 7.542318779552e-1 4.489575069261e-1 4.916809229579e-1 1.945776166054e-1 4.953489380308e-1 4.811997324472e-2 3.059878595091e-2 6.792211591668e-3 3.114671194486e-2 4.586071661482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011625130750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909880338283e-1 5.098690494893e-1 4.582734694471e-1 7.542446363778e-1 4.476285966377e-1 4.971986598349e-1 1.937968095225e-1 4.960941559901e-1 4.804931689103e-2 3.108908319671e-2 6.929454458042e-3 3.114596284967e-2 4.631790222697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991056805206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937427807035e-1 5.825192087139e-1 3.909218359216e-1 5.911296786420e-1 3.960025345501e-1 4.850339287527e-1 2.967775301241e-1 5.669363541656e-1 5.457721387864e-2 5.248604263468e-2 6.365040265810e-2 6.531438782038e-2 5.196490664116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992997741523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037143939188e-1 5.786555569823e-1 3.998297493263e-1 5.911685852894e-1 4.033350731631e-1 4.778505442486e-1 2.974210238988e-1 5.565741005520e-1 5.439987331798e-2 5.134660571372e-2 6.398920924144e-2 6.429251605513e-2 5.042050981541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009055438385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900186851578e-1 5.112750250102e-1 4.567023716922e-1 7.525737308655e-1 4.445539762434e-1 5.007348932466e-1 1.930549546676e-1 4.956366635652e-1 4.878688485986e-2 3.259430646441e-2 6.224075572408e-3 3.080638446975e-2 4.609348657027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016527645626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902331319227e-1 5.113836274740e-1 4.650691967728e-1 7.602785670379e-1 4.431350014450e-1 4.808705617350e-1 1.825638286105e-1 5.206107044817e-1 4.643788537764e-2 2.634700440452e-2 4.740400587840e-3 3.589207737391e-2 4.896565840294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998585878112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758594951368e-1 5.203043485655e-1 4.331150715123e-1 7.561979168045e-1 4.472256768665e-1 5.112908776745e-1 1.789362195850e-1 5.079401875705e-1 4.719664199852e-2 3.415448715922e-2 2.365287982425e-3 3.543646911141e-2 4.856319814501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994547252031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752645048257e-1 5.207242401893e-1 4.445568248726e-1 7.507995009560e-1 4.425415464537e-1 5.018620472486e-1 1.813694770191e-1 5.100442528958e-1 4.669508292553e-2 3.378817039663e-2 3.268648481209e-3 3.510103424092e-2 4.853192152554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016144124295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930339559947e-1 5.093959290297e-1 4.643322307017e-1 7.618047669798e-1 4.437081263303e-1 4.810668263469e-1 1.813575230332e-1 5.191887135497e-1 4.622793832493e-2 2.667655130981e-2 4.643726367818e-3 3.572727576919e-2 4.898056055730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994920055506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741460642711e-1 5.212592460565e-1 4.451332061077e-1 7.525177974469e-1 4.415748902275e-1 5.096735235405e-1 1.779112708445e-1 5.074427822701e-1 4.836490134542e-2 3.424143240737e-2 2.239126911789e-3 3.344492386307e-2 4.697089021325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992775404390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753809665155e-1 5.202142141392e-1 4.454670419819e-1 7.520026677565e-1 4.362987866480e-1 5.041817358744e-1 1.784922387183e-1 5.156024632506e-1 4.765401986138e-2 3.319672071846e-2 2.391770458468e-3 3.429239587350e-2 4.760038259402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996864947653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775654536834e-1 5.181780309260e-1 4.463335204909e-1 7.614320505377e-1 4.418560930248e-1 5.036748264187e-1 1.744249013969e-1 5.088343514219e-1 4.705376025802e-2 3.307612321149e-2 1.875221902264e-3 3.502799673093e-2 4.753261764985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998032198867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798670856219e-1 5.176684623302e-1 4.446858519687e-1 7.623142122503e-1 4.436535881484e-1 5.064736785097e-1 1.718298516842e-1 5.081032661524e-1 4.693222943329e-2 3.283360372703e-2 1.666599028836e-3 3.427782917822e-2 4.772594083355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020788499961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964364419191e-1 5.077567751906e-1 4.664419128616e-1 7.622742538254e-1 4.507969953108e-1 5.031597650391e-1 1.799625270984e-1 4.893273816701e-1 5.007231979241e-2 3.488347262687e-2 5.004215410894e-3 2.872527171786e-2 4.594716749740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992931372777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742926269589e-1 5.199464830632e-1 4.359661120681e-1 7.528895583390e-1 4.518030443477e-1 5.117883346185e-1 1.813114493211e-1 4.997256284082e-1 4.729031857077e-2 3.562461297195e-2 2.894572998224e-3 3.194155324971e-2 4.745707786167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017634674692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966602586987e-1 5.070053123413e-1 4.542953691738e-1 7.483369614609e-1 4.786047827121e-1 5.068222539399e-1 1.933271259806e-1 4.710595143962e-1 4.747207967776e-2 3.226075957523e-2 7.457890772042e-3 2.826008022819e-2 4.607228573577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997953720077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011172947679e-1 5.800694382787e-1 3.959371503640e-1 6.019727306610e-1 3.917172922215e-1 5.085220483262e-1 2.933913122701e-1 5.434389848142e-1 5.859288537688e-2 6.191054713087e-2 5.588725335147e-2 5.594112032269e-2 4.945566219119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019009873875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914647283268e-1 5.128583778996e-1 4.695229720129e-1 7.516045913673e-1 4.680421246407e-1 4.956824078424e-1 1.878343201480e-1 4.796203620418e-1 4.814570245184e-2 3.341423447306e-2 7.227945346756e-3 2.698077131343e-2 4.661133600987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981952123884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907269438738e-1 5.881202678379e-1 4.150094543885e-1 5.585783722312e-1 3.890203641030e-1 5.050414568404e-1 2.980347372038e-1 5.562290279355e-1 5.214056809273e-2 4.858374006862e-2 6.883134231333e-2 6.504982773750e-2 4.658602125743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994424999118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004668774126e-1 5.802914347953e-1 3.943510554969e-1 6.035414952906e-1 3.909342480487e-1 5.116310483990e-1 2.901596877032e-1 5.434995977567e-1 5.862838356227e-2 6.205681420411e-2 5.464657721672e-2 5.491209366654e-2 4.930568556552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016992700671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973814518297e-1 5.060697242153e-1 4.555711246890e-1 7.506279713422e-1 4.819513595670e-1 5.059600183940e-1 1.925098165451e-1 4.659093941710e-1 4.744218372804e-2 3.297047492277e-2 7.714647738284e-3 2.741673693458e-2 4.546779659355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994029216290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822186528784e-1 5.169972616370e-1 4.500162562747e-1 7.596374027429e-1 4.432010494565e-1 5.012331013410e-1 1.726986456496e-1 5.070834135829e-1 4.730577402539e-2 3.172721680769e-2 2.302883388694e-3 3.239187557997e-2 4.721568292530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991548441103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767931880970e-1 5.192071006125e-1 4.375248802948e-1 7.504234937854e-1 4.482575100344e-1 5.079437648309e-1 1.821413397289e-1 5.051948806034e-1 4.608877676373e-2 3.297289334953e-2 2.965158170449e-3 3.328185073191e-2 4.875360410021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995291497940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792093346807e-1 5.189595037996e-1 4.404386619283e-1 7.500269236407e-1 4.542797136342e-1 5.056306716755e-1 1.800816465677e-1 5.024474720500e-1 4.581943351845e-2 3.334259237759e-2 3.467395154656e-3 3.302347960590e-2 4.856466930667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994389145378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773036947599e-1 5.188197164048e-1 4.486793492331e-1 7.549487322720e-1 4.388978864701e-1 5.074851040808e-1 1.772639981493e-1 5.062827210888e-1 4.823949940794e-2 3.352852430954e-2 2.632682008826e-3 3.351946152794e-2 4.678777566500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994218384597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821302315803e-1 5.168223162949e-1 4.478557430018e-1 7.604404725627e-1 4.460654770369e-1 4.996843414441e-1 1.723785833006e-1 5.072097948810e-1 4.656588746425e-2 3.247337992290e-2 2.131896474403e-3 3.261891420939e-2 4.784134642420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995920015060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812438610553e-1 5.172810466723e-1 4.446256532108e-1 7.600456222543e-1 4.483438834725e-1 5.071959140850e-1 1.727925600974e-1 5.034501017739e-1 4.740619775670e-2 3.225132607670e-2 1.807101804100e-3 3.224402524615e-2 4.723272155457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994981467895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796010682608e-1 5.174782612353e-1 4.495661130282e-1 7.545358184371e-1 4.464755808890e-1 5.021523182573e-1 1.794592873576e-1 5.022523485836e-1 4.767220726311e-2 3.243323222442e-2 3.026154407200e-3 3.369450627147e-2 4.663457167962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019205380941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003624416596e-1 5.059368772014e-1 4.796572845274e-1 7.528134854459e-1 4.493809863102e-1 4.658400792882e-1 1.879130498914e-1 5.150262378086e-1 4.546811142530e-2 2.506984812852e-2 6.444720112068e-3 3.659663305749e-2 4.869562608490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996546996027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773358240147e-1 5.192205637292e-1 4.434532731201e-1 7.547190919304e-1 4.475313110741e-1 5.071464428164e-1 1.785350015108e-1 5.037019139741e-1 4.825220546885e-2 3.366656601657e-2 2.603904448412e-3 3.370276636798e-2 4.667813155551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995077563965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799072263190e-1 5.175798409199e-1 4.502433081844e-1 7.559672959305e-1 4.417873550290e-1 5.022017692739e-1 1.780377734993e-1 5.052147470577e-1 4.794621235425e-2 3.343224572034e-2 2.898726357418e-3 3.321326400984e-2 4.664779930922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019572306264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992781867911e-1 5.068453803517e-1 4.533230153854e-1 7.541305064639e-1 4.784167974816e-1 5.001653165595e-1 1.874197242570e-1 4.780480831064e-1 4.712181807989e-2 3.284141671790e-2 6.393898363003e-3 2.864425970056e-2 4.694390300636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994938106460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942039955066e-1 5.848265497221e-1 3.909238102364e-1 5.914697144843e-1 4.058424570408e-1 5.363493761908e-1 2.933441803132e-1 5.134997238499e-1 4.965633915456e-2 6.327044399407e-2 5.719483540812e-2 5.769754606802e-2 5.665913449097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997334205191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743389576875e-1 5.205775272005e-1 4.494085288834e-1 7.574737388061e-1 4.416525237106e-1 4.996995465924e-1 1.804568003039e-1 5.070366312456e-1 4.772302535003e-2 3.424591569338e-2 2.267922459904e-3 3.519635825354e-2 4.725672900411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008795539713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864998827704e-1 5.149030700163e-1 4.752775809716e-1 7.533561109806e-1 4.424805614195e-1 4.674064138626e-1 1.856624102355e-1 5.214501644623e-1 4.573695376098e-2 2.491302270944e-2 6.462402879800e-3 3.569804284643e-2 4.894892279747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972342290843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933557764634e-1 5.887112475978e-1 3.985497301676e-1 5.701482635136e-1 3.863313482374e-1 5.459063009148e-1 2.841914611413e-1 5.280505304178e-1 5.006039478739e-2 5.544047176413e-2 6.513443810706e-2 5.613685230268e-2 5.032547542817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037301145439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163735767802e-1 4.971397628529e-1 4.745250683249e-1 7.731821194919e-1 4.713743820234e-1 4.690133467914e-1 1.805287855000e-1 4.951091909984e-1 4.624924047533e-2 2.664113655083e-2 9.176386129289e-3 2.951473859442e-2 4.847341092560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021779023989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927710171288e-1 5.104144516129e-1 4.472731431815e-1 7.682406815274e-1 4.698568534928e-1 5.023548616162e-1 1.764354404431e-1 4.884348447351e-1 4.738047551846e-2 3.682949841213e-2 4.923188521354e-3 2.884473234789e-2 4.801983545133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005830999525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822523952289e-1 5.144595705754e-1 4.438549760453e-1 7.719356963291e-1 4.527960118099e-1 5.012687863430e-1 1.732593069550e-1 4.999734929638e-1 4.649281926523e-2 3.433403516666e-2 1.758643057822e-3 3.573875990919e-2 4.770650587592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000197264198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776509449408e-1 5.176234625916e-1 4.474555056421e-1 7.514343358764e-1 4.516170706725e-1 4.990365418367e-1 1.837254274920e-1 5.032248082420e-1 4.683116086261e-2 3.498724528407e-2 2.906609765815e-3 3.609995408775e-2 4.760419690412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993538575517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764724989147e-1 5.200080826311e-1 4.458748724206e-1 7.507124623624e-1 4.422558823867e-1 5.098610703485e-1 1.799613535084e-1 5.023122322598e-1 4.914231634946e-2 3.378684235016e-2 2.473593298619e-3 3.448221424981e-2 4.619515443631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982393343280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889893105305e-1 5.868196166133e-1 3.861501948226e-1 5.902016219126e-1 3.898474097351e-1 5.474366976627e-1 2.885935480308e-1 5.231471945905e-1 5.044248894848e-2 6.094171536338e-2 5.890644173430e-2 5.631793982757e-2 5.459916350841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982202584088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919700912063e-1 5.871918985909e-1 3.876471286441e-1 5.799325565390e-1 3.934848916979e-1 5.489285071816e-1 2.901074141086e-1 5.212567756753e-1 5.042503235676e-2 5.949236561743e-2 6.432818500474e-2 5.548030000655e-2 5.195743745911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013903458250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912335774174e-1 5.120818241588e-1 4.705396233957e-1 7.613834288340e-1 4.431242898658e-1 4.724282971596e-1 1.806128802214e-1 5.212496816958e-1 4.631898860521e-2 2.547165162632e-2 5.185035982212e-3 3.530466818458e-2 4.896951110338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996899941810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775555464172e-1 5.185270802723e-1 4.467906451434e-1 7.536242723260e-1 4.448958042429e-1 5.060715162513e-1 1.791203430050e-1 5.057803839953e-1 4.798356041887e-2 3.337892516185e-2 2.439287250849e-3 3.398417355746e-2 4.674840376747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997465822540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793154588394e-1 5.180802128204e-1 4.412949742103e-1 7.590284109092e-1 4.444353494593e-1 5.082362247309e-1 1.754363384221e-1 5.080763281439e-1 4.721649120433e-2 3.308222979417e-2 1.854712735547e-3 3.343427961809e-2 4.797481165205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012681667623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914063567064e-1 5.107453904635e-1 4.407901694199e-1 7.562162571399e-1 4.703029839774e-1 5.139054126311e-1 1.833432435484e-1 4.845273715308e-1 4.792648118973e-2 3.345992409443e-2 5.145702263443e-3 2.785906974109e-2 4.705330491689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994978056301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778390177682e-1 5.191123564377e-1 4.481725823232e-1 7.539973051237e-1 4.409339801008e-1 5.087804665045e-1 1.768436105941e-1 5.046636705554e-1 4.854125905208e-2 3.376139592765e-2 2.534822385064e-3 3.333586273262e-2 4.646172679635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993589958179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805291575114e-1 5.181701796537e-1 4.403132519567e-1 7.516284872967e-1 4.500517127878e-1 5.046478939575e-1 1.785369560898e-1 5.057829530059e-1 4.572491784087e-2 3.314395139913e-2 3.095435666606e-3 3.305903195435e-2 4.890602905818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979470407174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929924144299e-1 5.854849238290e-1 4.226244823105e-1 5.611606675293e-1 3.909381223972e-1 4.971154816344e-1 2.951075440057e-1 5.560556901219e-1 5.162694576782e-2 4.701614731240e-2 6.890404768266e-2 6.350068595295e-2 4.694325420071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016994773129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945752719625e-1 5.102075188091e-1 4.624239371820e-1 7.525091668829e-1 4.657486556682e-1 5.006014654673e-1 1.864924166413e-1 4.828843802714e-1 4.753941198980e-2 3.212582832834e-2 6.975528082646e-3 2.827500901294e-2 4.663618283024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997991819883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755900006617e-1 5.197989822224e-1 4.440781644690e-1 7.592527545274e-1 4.437615293071e-1 5.070718876302e-1 1.755340183037e-1 5.085545433776e-1 4.765446664881e-2 3.467710348838e-2 1.721737154152e-3 3.268097089288e-2 4.761566119949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001663095051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796706183634e-1 5.163218010280e-1 4.482313156808e-1 7.638462148744e-1 4.424796298228e-1 5.056838727188e-1 1.766518891216e-1 5.039279405916e-1 4.823721947075e-2 3.544934185372e-2 2.113308655503e-3 3.281158865984e-2 4.623835420945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996494393085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766223104094e-1 5.188558055738e-1 4.381013949659e-1 7.543131628559e-1 4.510621124952e-1 5.121976405719e-1 1.795844220605e-1 4.996727109677e-1 4.771370535775e-2 3.603031299145e-2 2.699922343188e-3 3.257428007260e-2 4.706661241910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018127418502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961784840415e-1 5.068249774622e-1 4.640878949718e-1 7.671020014285e-1 4.497144773531e-1 5.030951167941e-1 1.795868095201e-1 4.882355306655e-1 4.950665728153e-2 3.350895933868e-2 5.605174296548e-3 2.916857322157e-2 4.551276212630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002665138405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823915836227e-1 5.162301546002e-1 4.510100652161e-1 7.615300926949e-1 4.407562783191e-1 5.080436090906e-1 1.736318630841e-1 5.029235647639e-1 4.939070653436e-2 3.659720935988e-2 1.913000305140e-3 3.284674153988e-2 4.540026927381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998166734679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756523381479e-1 5.197091973251e-1 4.454277564067e-1 7.596909478034e-1 4.479987117677e-1 5.036596750369e-1 1.739941304104e-1 5.067134569403e-1 4.717476460454e-2 3.594131722291e-2 1.810097813165e-3 3.267755019053e-2 4.771679100942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013886951480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924863646203e-1 5.103480971367e-1 4.434584449116e-1 7.522588998266e-1 4.744287680877e-1 5.111672027085e-1 1.861139658582e-1 4.813237368860e-1 4.770989413361e-2 3.375627146154e-2 6.084361158749e-3 2.762907069741e-2 4.712187399320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998359162431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797727283290e-1 5.175865127664e-1 4.398979628330e-1 7.600060849747e-1 4.456180737040e-1 5.080589106094e-1 1.751739946474e-1 5.080365274859e-1 4.682967984329e-2 3.364048127544e-2 1.830845933404e-3 3.365351289541e-2 4.825384713337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997548934269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800062438819e-1 5.172355604048e-1 4.422226997128e-1 7.615135180260e-1 4.466537360673e-1 5.061549809909e-1 1.732233776230e-1 5.073576821505e-1 4.701274800248e-2 3.345251554027e-2 1.737809303411e-3 3.324791020519e-2 4.773015236084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998701565025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797169783013e-1 5.174608135031e-1 4.437148465108e-1 7.587390755996e-1 4.417107013465e-1 5.073084702940e-1 1.768158670728e-1 5.092484895426e-1 4.788442027115e-2 3.268290821612e-2 2.047476787824e-3 3.421605435939e-2 4.715546322010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988620708587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912128885708e-1 5.859890754863e-1 4.010474011982e-1 5.896942301202e-1 3.867425710756e-1 5.370265165827e-1 2.921559956841e-1 5.218042520298e-1 5.088029657827e-2 5.926603425524e-2 5.955099884011e-2 5.945275380747e-2 5.379769435773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974455991074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904336292954e-1 5.867422797583e-1 3.831736171328e-1 5.769118167965e-1 4.015144426379e-1 5.503424999466e-1 2.883174879496e-1 5.204284645260e-1 4.846961191573e-2 6.055902802049e-2 6.346272238271e-2 5.147002680751e-2 5.263036390409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016216975954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931404116518e-1 5.090178047988e-1 4.638648492200e-1 7.643238770659e-1 4.472344618461e-1 4.794417097259e-1 1.799709023409e-1 5.178934082077e-1 4.649101992092e-2 2.663084713923e-2 4.618393031996e-3 3.443889661769e-2 4.915039438746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995399678644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744739142341e-1 5.202711401035e-1 4.489870561679e-1 7.527709541651e-1 4.407106411927e-1 5.024147789086e-1 1.790030646536e-1 5.098244092704e-1 4.773603407716e-2 3.520355801235e-2 2.234068005017e-3 3.465586929951e-2 4.711419055418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023008275072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006746129070e-1 5.057519801564e-1 4.598463715095e-1 7.659484698806e-1 4.570077081593e-1 4.817310298553e-1 1.758972823541e-1 5.121609015485e-1 4.633271546575e-2 2.717383144870e-2 3.385280309025e-3 3.688549263146e-2 5.021259884627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015302028509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973700753803e-1 5.082106059679e-1 4.408807099826e-1 7.615169902668e-1 4.688419919832e-1 5.123868125686e-1 1.780200200026e-1 4.855617919826e-1 4.861780074219e-2 3.357263235256e-2 3.967527588679e-3 2.922802539621e-2 4.712704429478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998101174211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778320095838e-1 5.180963874655e-1 4.492586391632e-1 7.610775819593e-1 4.394483962697e-1 5.056742104814e-1 1.773513088991e-1 5.052959344167e-1 4.844825744745e-2 3.405645206711e-2 2.367102023989e-3 3.296179609322e-2 4.623309834084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998586311970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783547037366e-1 5.181889834304e-1 4.405701758004e-1 7.619686120817e-1 4.493450156103e-1 5.055510600628e-1 1.729787150652e-1 5.076399292042e-1 4.681061872861e-2 3.462532688512e-2 1.770392257564e-3 3.267599074877e-2 4.810678835830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984012559223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862058306153e-1 5.873512656568e-1 4.017157053540e-1 5.853339042372e-1 3.863597688142e-1 5.351887241877e-1 2.971130540816e-1 5.207604871646e-1 5.107971315037e-2 5.979152649204e-2 6.023197648189e-2 5.909929483073e-2 5.378130815625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012874987392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953636808200e-1 5.088322703871e-1 4.488578870754e-1 7.539980648358e-1 4.666039595304e-1 5.045575991752e-1 1.835252373282e-1 4.885136653080e-1 4.746009485324e-2 3.274074119718e-2 5.147967583988e-3 2.969367375768e-2 4.758014553985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992512083744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763564473761e-1 5.199813032298e-1 4.420707682886e-1 7.527520487650e-1 4.440812958097e-1 5.082698046786e-1 1.794078301448e-1 5.062124856282e-1 4.798256060351e-2 3.312681565353e-2 2.628489529394e-3 3.272283034527e-2 4.691940369084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992649371994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764626507885e-1 5.189864338538e-1 4.498675675529e-1 7.533044317055e-1 4.372471063232e-1 5.018236558240e-1 1.804279362954e-1 5.114102903973e-1 4.780567178106e-2 3.229710281356e-2 2.765461149307e-3 3.344143192112e-2 4.680963158867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015952045682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960686882370e-1 5.082823560083e-1 4.446025852959e-1 7.517342838748e-1 4.754564015068e-1 5.094000297939e-1 1.880485736990e-1 4.807150805638e-1 4.741498119350e-2 3.350148092533e-2 6.582601280612e-3 2.711967119519e-2 4.702531210776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977738548534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873417530178e-1 5.874118178776e-1 3.839262424823e-1 5.721370328720e-1 4.043461410984e-1 5.486198769510e-1 2.965922275353e-1 5.173287711057e-1 4.878652098247e-2 6.112504436351e-2 6.538889064140e-2 5.266284077959e-2 5.207138882696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015566889985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930948942205e-1 5.100070469111e-1 4.671840415252e-1 7.589359510294e-1 4.454142259102e-1 4.788931442341e-1 1.804156479966e-1 5.195011832830e-1 4.651349820507e-2 2.624961956894e-2 4.963272953035e-3 3.556728499730e-2 4.882707915045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298976061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781968900215e-1 5.187713237075e-1 4.439684117018e-1 7.559642223778e-1 4.410780263867e-1 5.071138571223e-1 1.790141220846e-1 5.067877184432e-1 4.823205974513e-2 3.355968285931e-2 2.468499506171e-3 3.500797239849e-2 4.713618970673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994173570825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773275239658e-1 5.191420755010e-1 4.435077350469e-1 7.581318402109e-1 4.438776956612e-1 5.094267532085e-1 1.737591702035e-1 5.071918815664e-1 4.765538012424e-2 3.244303489117e-2 1.832571928872e-3 3.265163788943e-2 4.722627062723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998552950039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807372010936e-1 5.168998052482e-1 4.459845297749e-1 7.586881236802e-1 4.441399249093e-1 5.034241054720e-1 1.774697621736e-1 5.074843168076e-1 4.692702066683e-2 3.291650135763e-2 2.476884123247e-3 3.357409965998e-2 4.783067507221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999825063255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806587458732e-1 5.166577714533e-1 4.537337385521e-1 7.569107290377e-1 4.421570373725e-1 4.972942972675e-1 1.782747431893e-1 5.084449889670e-1 4.738591186576e-2 3.299655865339e-2 3.016101350897e-3 3.509957327962e-2 4.719486639242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018457214864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960235089105e-1 5.078317775925e-1 4.777409198189e-1 7.546527036695e-1 4.467774424236e-1 4.682794677139e-1 1.860041553438e-1 5.191837842329e-1 4.566182012862e-2 2.552426769472e-2 6.200381568609e-3 3.600624213137e-2 4.857074363556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994568520707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786871154152e-1 5.188424237329e-1 4.393573329663e-1 7.500704217266e-1 4.473701309405e-1 5.060046624190e-1 1.796648831877e-1 5.090884104970e-1 4.630704319205e-2 3.303071953404e-2 2.788445249607e-3 3.430002088743e-2 4.905691095906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994869031637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780916564941e-1 5.186540551735e-1 4.451353327191e-1 7.583891615206e-1 4.416664083251e-1 5.086869524204e-1 1.731588078834e-1 5.087945252324e-1 4.796595934085e-2 3.249403546089e-2 1.846167067615e-3 3.300603424827e-2 4.697993575096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998399602581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801946206457e-1 5.166745068225e-1 4.509482045080e-1 7.592932402777e-1 4.450851319539e-1 5.024719623301e-1 1.765790458807e-1 5.034614924441e-1 4.783887832537e-2 3.242563536488e-2 2.551855916587e-3 3.440535595973e-2 4.646967215143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997535212257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806950029192e-1 5.172747894054e-1 4.430426487089e-1 7.605701938767e-1 4.443971812880e-1 5.062922085454e-1 1.742811661384e-1 5.083675426140e-1 4.737331297877e-2 3.239045439798e-2 2.338785987118e-3 3.306809356545e-2 4.744383183175e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992903934995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206125874521e0 4.056075346881e-1 1.168612229331e0 1.137647944699e0 1.872736398288e0 1.458171244449e-1 7.679226792063e-2 -6.843499308260e-2 5.213124010419e-3 1.698139747509e-2 1.260687811427e-2 9.642893199688e-3 3.555261385454e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990894706512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209142726312e0 4.036096552735e-1 1.693487265229e0 1.131168016505e0 1.355563448494e0 -1.382295917880e-2 7.417686931398e-2 9.021511141547e-2 3.906423003540e-3 1.130200032852e-2 1.265553295343e-2 1.481854792427e-2 4.672068938929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982743740678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200410357134e0 4.089475227707e-1 1.693211153219e0 1.126796515296e0 1.347311300519e0 -1.129378644702e-2 7.566175109370e-2 9.413848391076e-2 3.837072742595e-3 1.143616629746e-2 1.277013935331e-2 1.498261480742e-2 4.534449980285e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993039466598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206842184319e0 4.049987642056e-1 1.168051716239e0 1.140902600259e0 1.870386021227e0 1.433122794159e-1 7.801156329837e-2 -6.761015772718e-2 5.288642159019e-3 1.716237936138e-2 1.242266802393e-2 9.746680318144e-3 3.524125498185e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995438052520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226190610504e0 3.945689872671e-1 1.690246596246e0 1.140717319771e0 1.351047317914e0 -1.418086050154e-2 7.370891134452e-2 8.629724777314e-2 4.018674275072e-3 1.108164075789e-2 1.241341979848e-2 1.457734404432e-2 4.750843325818e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989451334343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209141903570e0 4.033946192748e-1 1.694875226105e0 1.126714037354e0 1.349908919375e0 -1.230325688953e-2 7.600775344498e-2 9.386336603771e-2 4.156890668394e-3 1.123622951604e-2 1.285502404938e-2 1.478631721214e-2 4.814304625196e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994279619032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226166780324e0 3.953442307958e-1 1.172015649841e0 1.137812947089e0 1.869715197376e0 1.393445785039e-1 7.461791690081e-2 -6.756872266753e-2 4.878468959622e-3 1.666915358298e-2 1.250237959726e-2 9.175017659883e-3 3.606021069978e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993675408738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218729344310e0 4.005343835055e-1 1.658020087466e0 1.125110157834e0 1.394985676979e0 -4.747959865007e-3 7.667463260832e-2 7.632975423462e-2 3.775677404225e-3 1.148919873147e-2 1.237108594267e-2 1.552172530211e-2 4.881644285782e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956922618824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.168874782264e0 4.265543367930e-1 1.136203516829e0 1.110033345329e0 1.842911162857e0 1.827803143553e-1 8.623275100390e-2 -4.777607975276e-2 5.343051205055e-3 1.731126346780e-2 1.482034392521e-2 9.522156034274e-3 4.111674513803e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985857288737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206521077144e0 4.068324364602e-1 1.662762295659e0 1.120603401604e0 1.379335379147e0 -3.651336984975e-3 8.062116765632e-2 8.414198261511e-2 3.910799035430e-3 1.161806985114e-2 1.254494073346e-2 1.573530286940e-2 4.881772947745e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979552996854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202238360045e0 4.091123666369e-1 1.683374377878e0 1.115651208826e0 1.364148326487e0 -7.917967440714e-3 7.750300273566e-2 8.795037704417e-2 3.731000764011e-3 1.145029397058e-2 1.260362949457e-2 1.524440992773e-2 4.463610484549e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978346940294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193713728439e0 4.127091774190e-1 1.699003874604e0 1.115079550474e0 1.338693118056e0 -9.827674350895e-3 7.864128727250e-2 1.019256205609e-1 4.062981531081e-3 1.135856976905e-2 1.317371267721e-2 1.505794409135e-2 4.755049750422e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971663533870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191246789380e0 4.150043892497e-1 1.683404803755e0 1.111587443811e0 1.343799562240e0 -5.885769957215e-3 8.054641603219e-2 1.032558718812e-1 4.127389489528e-3 1.149437683863e-2 1.313676540454e-2 1.516469344533e-2 4.780802300331e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971371205675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186869354781e0 4.168272050459e-1 1.681686630168e0 1.108639694936e0 1.347998434068e0 -3.516651494388e-3 8.046133345117e-2 1.035673311633e-1 4.047449969042e-3 1.144416095623e-2 1.345265519699e-2 1.508586959928e-2 4.807737834031e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001777615249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235504118925e0 3.900202775701e-1 1.693807068225e0 1.140383865412e0 1.360582914933e0 -1.670701257061e-2 7.206675535481e-2 7.983848000532e-2 3.833304588896e-3 1.103806397898e-2 1.221309371685e-2 1.451736481591e-2 4.679320294539e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985187908597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211113881770e0 4.028418428986e-1 1.166280765925e0 1.128135167080e0 1.857634881517e0 1.529702766722e-1 7.780156547676e-2 -5.992224203292e-2 5.240046370640e-3 1.667290717537e-2 1.326153861122e-2 9.207404564467e-3 3.949872568645e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989841176468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217571354831e0 3.994477555937e-1 1.179934462539e0 1.126202939376e0 1.860513256681e0 1.476777869393e-1 7.501987424580e-2 -6.421454153805e-2 5.141908107251e-3 1.645199111172e-2 1.306782147496e-2 9.215590817756e-3 3.810976288103e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968942936393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182722830120e0 4.188520956297e-1 1.678480748744e0 1.118746397841e0 1.336395922518e0 -1.380177552073e-3 8.047716614302e-2 1.056119662525e-1 4.171049768253e-3 1.155037918470e-2 1.339757894069e-2 1.513091626296e-2 4.786062540075e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.497294536358e-2" y3="-2.581114310514e-2" z3="6.076769935340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186014848912e0" y3="6.855773736575e-1" z3="-1.659553204286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164861558731e0" y3="2.124010206685e0" z3="-2.752655662799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.828010227778e-2" y3="2.884676947506e0" z3="6.711370186662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517841708204e0" y3="-1.073002494089e-2" z3="1.134933603631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272244258941e0" y3="6.785069090372e-1" z3="-1.793712314069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278428334538e0" y3="2.187716332131e0" z3="-1.158872503474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513570427969e0" y3="2.865220928391e0" z3="2.094647391074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954685186394e0" y3="1.415626195722e-2" z3="1.094152516589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714007021250e0" y3="7.155386583992e-1" z3="7.948340758560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684388336645e0" y3="2.141175152018e0" z3="9.630895620175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906444047767e0" y3="2.885364777263e0" z3="-1.176370783394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376196222604e0" y3="-2.052562442112e-2" z3="1.066750724870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180047010596e0" y3="6.900465214338e-1" z3="-2.786358648992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.201911066343e0" y3="2.139279161473e0" z3="-2.646094854781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402306804517e0" y3="2.873828730304e0" z3="8.465552063224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879864457914e0" y3="-1.985464598715e-2" z3="1.151921773568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638183111659e0" y3="6.832805121248e-1" z3="-1.924501865568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650682869171e0" y3="2.180834845224e0" z3="-7.102759406395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867605887979e0" y3="2.857304061609e0" z3="3.240616586514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229997678336e1" y3="-1.109792793035e-2" z3="2.128234238937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106342289698e1" y3="7.019561992815e-1" z3="2.046428807588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106766494931e1" y3="2.145535519905e0" z3="2.954787190453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227583241058e1" y3="2.865844737122e0" z3="3.019650912586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471759603475e1" y3="9.403528252267e-3" z3="2.434207244038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351537346321e1" y3="6.877235566974e-1" z3="1.119824858325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348330446280e1" y3="2.144164178396e0" z3="-7.795546018755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475590993979e1" y3="2.896117683321e0" z3="-8.760080670723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724163614745e1" y3="-2.308966758862e-2" z3="-2.563788361054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594447825991e1" y3="7.410007299894e-1" z3="-3.024648165087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599616575419e1" y3="2.158186248538e0" z3="-9.112720082615e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719413452478e1" y3="2.825575410859e0" z3="9.719610848417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969821340360e1" y3="1.330605791303e-2" z3="7.471879444440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846966764673e1" y3="7.328827947111e-1" z3="-1.858052422578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842085085300e1" y3="2.104668582884e0" z3="1.484520363463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964604484619e1" y3="2.860499105584e0" z3="-1.853472787561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.403327159068e-2" y3="4.244819120204e0" z3="2.686885342185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235182884447e0" y3="4.957473679486e0" z3="2.814804993292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229110361282e0" y3="6.383631732770e0" z3="3.648534205802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.332169995175e-3" y3="7.091907264103e0" z3="3.825606398055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492526447415e0" y3="4.276034500257e0" z3="3.670060628167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252670942109e0" y3="4.976725509969e0" z3="3.852172150605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238231528852e0" y3="6.374218039517e0" z3="4.098344840372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468148332481e0" y3="7.115375661664e0" z3="3.322464970154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932671403008e0" y3="4.294467335299e0" z3="2.528262037537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713918128483e0" y3="4.983171840802e0" z3="3.869612052689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726296635956e0" y3="6.406212424929e0" z3="3.106271859336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925626340710e0" y3="7.078826270859e0" z3="7.959822578072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387906495052e0" y3="4.246121563375e0" z3="2.629019887435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149387737631e0" y3="4.970503595702e0" z3="2.692026347077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160226335174e0" y3="6.393138829821e0" z3="1.746745966879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384752484403e0" y3="7.059854625726e0" z3="6.103748819869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850099256496e0" y3="4.263778977421e0" z3="4.521856280705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614820237459e0" y3="4.961592399812e0" z3="3.741698861693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610927176958e0" y3="6.366962184233e0" z3="2.479061970673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845578520327e0" y3="7.063339330483e0" z3="1.839195313720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229221468221e1" y3="4.264361010284e0" z3="4.253544937475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107302139324e1" y3="4.978090123420e0" z3="4.991352433693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105439219856e1" y3="6.397258016440e0" z3="3.822939187233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229935898227e1" y3="7.122379763409e0" z3="3.267616595506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475219915691e1" y3="4.307827200164e0" z3="2.665156671872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353808413653e1" y3="4.993701877107e0" z3="4.002982676632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353458590493e1" y3="6.404212470282e0" z3="4.267079613237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476672970418e1" y3="7.099738624340e0" z3="3.466126977537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721709338701e1" y3="4.260864239084e0" z3="1.670364091262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598198256669e1" y3="4.989571983420e0" z3="2.388532042780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597224218026e1" y3="6.388283498112e0" z3="2.460907928818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717614065765e1" y3="7.117292478611e0" z3="-1.003042290651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967170706174e1" y3="4.269133495125e0" z3="1.658627518371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843105480685e1" y3="4.938743528823e0" z3="1.731221387871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847295589797e1" y3="6.367572197520e0" z3="-8.516003313771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968536930378e1" y3="7.101698340798e0" z3="2.152038195436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.919280899341e-2" y3="8.487125452324e0" z3="2.378762580256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227160837877e0" y3="9.216718178102e0" z3="2.411102977338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229080843738e0" y3="1.064850706871e1" z3="2.130383597247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.787029105562e-2" y3="1.137341406067e1" z3="9.759959281955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444946072973e0" y3="8.480123774492e0" z3="1.704255566080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203165387798e0" y3="9.182163960344e0" z3="-6.939940237846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236056288195e0" y3="1.066315697031e1" z3="-1.588687528956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491478698262e0" y3="1.136072296454e1" z3="1.325218446634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898723190613e0" y3="8.477352215167e0" z3="-3.312478194510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.637055149346e0" y3="9.230926604419e0" z3="-1.957031565360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691223140372e0" y3="1.066229716730e1" z3="1.064516869093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916326612289e0" y3="1.134396927168e1" z3="2.483699862597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414463004531e0" y3="8.493704325158e0" z3="-2.244094424194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155627052567e0" y3="9.255278904997e0" z3="-3.340335976423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153706522977e0" y3="1.065673093010e1" z3="1.011124649385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366866281074e0" y3="1.132710278428e1" z3="2.591061301592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833478139941e0" y3="8.479056955318e0" z3="-1.822123205034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620041880783e0" y3="9.234446770121e0" z3="6.536328305356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611428412261e0" y3="1.060358887508e1" z3="1.896093821056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857278642458e0" y3="1.131746942265e1" z3="2.368279186908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232136546790e1" y3="8.467110058138e0" z3="2.816969882313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111282805709e1" y3="9.221763305015e0" z3="-2.745621587145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108397841533e1" y3="1.065445932267e1" z3="4.824433701873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228680159418e1" y3="1.135415464777e1" z3="1.280574069584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479398991716e1" y3="8.501397838293e0" z3="1.279965145307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356074765602e1" y3="9.146017353409e0" z3="-2.147473084865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353825267254e1" y3="1.069777822338e1" z3="-2.137094489871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477709493743e1" y3="1.138206368779e1" z3="6.421644130952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721506699411e1" y3="8.547917504423e0" z3="1.434044463962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598790970612e1" y3="9.237245046219e0" z3="1.179786720296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599082179928e1" y3="1.066541796100e1" z3="7.160211231540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722816827191e1" y3="1.133565398668e1" z3="1.308536276020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966340349068e1" y3="8.506617216730e0" z3="2.334422715769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842885221410e1" y3="9.226789818532e0" z3="2.166375279723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843039091016e1" y3="1.065031640839e1" z3="2.506090201973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967520795518e1" y3="1.135623704803e1" z3="2.633636498651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.824438396357e-3" y3="1.275351239345e1" z3="6.856779245066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201017122201e0" y3="1.349415169622e1" z3="1.755751467100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216533983057e0" y3="1.489752642130e1" z3="4.871225615976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113724645571e-2" y3="1.561022581438e1" z3="-3.419131718404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499104990391e0" y3="1.275691475786e1" z3="2.028517292865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267091467513e0" y3="1.343494724754e1" z3="-1.871149462431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285079990594e0" y3="1.490518038316e1" z3="-3.303453294011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496717549440e0" y3="1.561708369345e1" z3="6.511981603218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919942010356e0" y3="1.275629422584e1" z3="3.971013893707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695794118241e0" y3="1.346988976498e1" z3="3.160532491273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692123009651e0" y3="1.490372052749e1" z3="2.575903636779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919737247041e0" y3="1.560550930950e1" z3="2.947263871980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378121062056e0" y3="1.275070270461e1" z3="3.958746455221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154251654243e0" y3="1.346638987228e1" z3="4.224573378943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159481968925e0" y3="1.488107056000e1" z3="3.358294970401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382389099672e0" y3="1.555191977206e1" z3="1.777904139022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851813221983e0" y3="1.273074150729e1" z3="3.124278841265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602026201753e0" y3="1.345270015114e1" z3="3.316975782555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587833316684e0" y3="1.484895530355e1" z3="1.837081458056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813998334691e0" y3="1.556375603373e1" z3="-1.878087501919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229874059306e1" y3="1.274573551665e1" z3="3.224482522229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106958976298e1" y3="1.341982215136e1" z3="2.904843840597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109066035107e1" y3="1.482642551548e1" z3="-7.662157654744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233403966318e1" y3="1.556140047658e1" z3="5.336345007570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473392777965e1" y3="1.277591126806e1" z3="2.030128310554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353180933652e1" y3="1.347025488041e1" z3="2.939812742128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352480705593e1" y3="1.490441800986e1" z3="2.234117294726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477261872902e1" y3="1.563341997578e1" z3="2.509798756334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725396736540e1" y3="1.277467625029e1" z3="-8.228503324437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596343363791e1" y3="1.352378627827e1" z3="-3.143081785965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599738825905e1" y3="1.494625969450e1" z3="2.661175379899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722203470660e1" y3="1.562008276780e1" z3="2.939564466128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968332518450e1" y3="1.277964143446e1" z3="2.641967814936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847934311624e1" y3="1.350022806127e1" z3="2.066633040500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846401847511e1" y3="1.489915473159e1" z3="2.502313096712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969253478876e1" y3="1.560440533885e1" z3="1.909216356293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.234686858571e-3" y3="1.708202434772e1" z3="-1.886792240639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229276987660e0" y3="1.775691093293e1" z3="1.939953923656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212393695553e0" y3="1.916716386844e1" z3="2.584453337671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521141528356e-2" y3="1.986257204880e1" z3="1.905094138364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482092245241e0" y3="1.701983998351e1" z3="1.516638845804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275818262391e0" y3="1.776355951936e1" z3="7.220690284067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269689244034e0" y3="1.914351809397e1" z3="1.851689849260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508093402526e0" y3="1.985583413399e1" z3="2.328494609352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906486962958e0" y3="1.700264645750e1" z3="2.117870000447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706922197781e0" y3="1.772621580051e1" z3="2.541774663962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721998440655e0" y3="1.915020893553e1" z3="2.410510210857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948709421830e0" y3="1.987082622794e1" z3="1.858234295538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404609256868e0" y3="1.697642686447e1" z3="-1.816797440038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124577004213e0" y3="1.772866570865e1" z3="-1.154152347467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165159815610e0" y3="1.916852854228e1" z3="1.044666050069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383264845566e0" y3="1.984598060328e1" z3="8.948761897500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845804160973e0" y3="1.702713647210e1" z3="-2.245970978908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644398716929e0" y3="1.773250257529e1" z3="1.178765720197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631370679600e0" y3="1.912745907312e1" z3="7.631243226223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858441570078e0" y3="1.982914244581e1" z3="1.416714357757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229506965791e1" y3="1.698563324842e1" z3="-2.747627046800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105490523716e1" y3="1.771867829398e1" z3="-2.903581406489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107915890084e1" y3="1.911874843779e1" z3="9.941778410168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230851992653e1" y3="1.984629774805e1" z3="1.237525616665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479164728119e1" y3="1.702766280308e1" z3="1.602252213876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357911874946e1" y3="1.774270256096e1" z3="-2.099941810427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353976116011e1" y3="1.917732084761e1" z3="3.751550452363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475086848933e1" y3="1.987101900967e1" z3="4.564257842937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723184690823e1" y3="1.703562290758e1" z3="3.282720226509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600266274697e1" y3="1.773720741393e1" z3="2.411085981435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600070124951e1" y3="1.915867687212e1" z3="9.961031670573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721778154923e1" y3="1.983016478376e1" z3="8.123634582944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968726296702e1" y3="1.704167368646e1" z3="2.429543478642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845976722753e1" y3="1.774410233851e1" z3="3.225823533807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844933098805e1" y3="1.915373872759e1" z3="2.468091289788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967594755109e1" y3="1.987398598553e1" z3="2.217399204703e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131468128160e-1" y3="1.645508944645e1" z3="-1.513246388281e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699878977691e0" y3="1.730641737588e1" z3="-1.408534507270e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300190347692e1" y3="1.735313512364e1" z3="-1.494794151282e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400288512837e0" y3="1.405694797166e1" z3="-1.501670612387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044926681886e1" y3="1.505854890480e1" z3="-1.392334710103e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659813333023e1" y3="1.321312046641e1" z3="-1.310506766592e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.222323957832e0" y3="9.879163770679e0" z3="-1.381633355759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888830957888e0" y3="8.931765415093e0" z3="-1.538373207323e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354688832643e1" y3="9.929769868533e0" z3="-1.434813075493e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.135477645608e0" y3="8.813507886812e0" z3="-1.514248625088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043014119390e1" y3="8.806448369092e0" z3="-1.487854923105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782593582526e1" y3="6.719810773558e0" z3="-1.341633763907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.837452224720e0" y3="2.573585622877e0" z3="-1.476387522321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.492181138266e0" y3="2.604096461622e0" z3="-1.431922911850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403860322087e1" y3="2.599626201000e0" z3="-1.350178128728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300150091013e0" y3="1.470179595322e0" z3="-1.398255238922e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.713256546756e0" y3="1.507659161975e0" z3="-1.386095599829e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660095011631e1" y3="3.095994379785e-1" z3="-1.519429342382e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.015,-.0258,.0608;-1.186,.6856,-.0166;-1.1649,2.124,-.2753;.0283,2.8847,.0671;2.5178,-.0107,.1135;1.2722,.6785,-.1794;1.2784,2.1877,-.1159;2.5136,2.8652,.2095;4.9547,.0142,.1094;3.714,.7155,.0795;3.6844,2.1412,.0963;4.9064,2.8854,-.1176;7.3762,-.0205,.0107;6.18,.69,-.0279;6.2019,2.1393,-.2646;7.4023,2.8738,.0847;9.8799,-.0199,.1152;8.6382,.6833,-.1925;8.6507,2.1808,-.071;9.8676,2.8573,.3241;12.3,-.0111,.2128;11.0634,.702,.2046;11.0677,2.1455,.2955;12.2758,2.8658,.302;14.7176,.0094,.0024;13.5154,.6877,.112;13.4833,2.1442,-.078;14.7559,2.8961,-.0876;17.2416,-.0231,-.2564;15.9445,.741,-.3025;15.9962,2.1582,-.0091;17.1941,2.8256,.0972;19.6982,.0133,.0747;18.4697,.7329,-.0186;18.4209,2.1047,.0148;19.646,2.8605,-.1853;.014,4.2448,.2687;-1.2352,4.9575,.2815;-1.2291,6.3836,.3649;-.0033,7.0919,.3826;2.4925,4.276,.367;1.2527,4.9767,.3852;1.2382,6.3742,.4098;2.4681,7.1154,.3322;4.9327,4.2945,.2528;3.7139,4.9832,.387;3.7263,6.4062,.3106;4.9256,7.0788,.0796;7.3879,4.2461,.2629;6.1494,4.9705,.2692;6.1602,6.3931,.1747;7.3848,7.0599,.061;9.8501,4.2638,.4522;8.6148,4.9616,.3742;8.6109,6.367,.2479;9.8456,7.0633,.1839;12.2922,4.2644,.4254;11.073,4.9781,.4991;11.0544,6.3973,.3823;12.2994,7.1224,.3268;14.7522,4.3078,.2665;13.5381,4.9937,.4003;13.5346,6.4042,.4267;14.7667,7.0997,.3466;17.2171,4.2609,.167;15.982,4.9896,.2389;15.9722,6.3883,.2461;17.1761,7.1173,-.1003;19.6717,4.2691,.1659;18.4311,4.9387,.1731;18.473,6.3676,-.0852;19.6854,7.1017,.2152;-.0292,8.4871,.2379;-1.2272,9.2167,.2411;-1.2291,10.6485,.213;-.0179,11.3734,.0976;2.4449,8.4801,.1704;1.2032,9.1822,-.0694;1.2361,10.6632,-.1589;2.4915,11.3607,.1325;4.8987,8.4774,-.3312;3.6371,9.2309,-.1957;3.6912,10.6623,.1065;4.9163,11.344,.2484;7.4145,8.4937,-.2244;6.1556,9.2553,-.334;6.1537,10.6567,.1011;7.3669,11.3271,.2591;9.8335,8.4791,-.1822;8.62,9.2344,.0654;8.6114,10.6036,.1896;9.8573,11.3175,.2368;12.3214,8.4671,.0282;11.1128,9.2218,-.2746;11.084,10.6545,.0482;12.2868,11.3542,.1281;14.794,8.5014,.128;13.5607,9.146,-.2147;13.5383,10.6978,-.2137;14.7771,11.3821,.0642;17.2151,8.5479,.1434;15.9879,9.2372,.118;15.9908,10.6654,.0716;17.2282,11.3357,.1309;19.6634,8.5066,.2334;18.4289,9.2268,.2166;18.4304,10.6503,.2506;19.6752,11.3562,.2634;-.0018,12.7535,.0686;-1.201,13.4942,.1756;-1.2165,14.8975,.0487;-.0111,15.6102,-.3419;2.4991,12.7569,.2029;1.2671,13.4349,-.1871;1.2851,14.9052,-.3303;2.4967,15.6171,.0651;4.9199,12.7563,.3971;3.6958,13.4699,.3161;3.6921,14.9037,.2576;4.9197,15.6055,.2947;7.3781,12.7507,.3959;6.1543,13.4664,.4225;6.1595,14.8811,.3358;7.3824,15.5519,.1778;9.8518,12.7307,.3124;8.602,13.4527,.3317;8.5878,14.849,.1837;9.814,15.5638,-.1878;12.2987,12.7457,.3224;11.0696,13.4198,.2905;11.0907,14.8264,-.0766;12.334,15.5614,.0534;14.7339,12.7759,.203;13.5318,13.4703,.294;13.5248,14.9044,.2234;14.7726,15.6334,.251;17.254,12.7747,-.0823;15.9634,13.5238,-.0314;15.9974,14.9463,.2661;17.222,15.6201,.294;19.6833,12.7796,.2642;18.4793,13.5002,.2067;18.464,14.8992,.2502;19.6925,15.6044,.1909;.0092,17.082,-.1887;-1.2293,17.7569,.194;-1.2124,19.1672,.2584;.0252,19.8626,.1905;2.4821,17.0198,.1517;1.2758,17.7636,.0722;1.2697,19.1435,.1852;2.5081,19.8558,.2328;4.9065,17.0026,.2118;3.7069,17.7262,.2542;3.722,19.1502,.2411;4.9487,19.8708,.1858;7.4046,16.9764,-.1817;6.1246,17.7287,-.1154;6.1652,19.1685,.1045;7.3833,19.846,.0895;9.8458,17.0271,-.0225;8.6444,17.7325,.0118;8.6314,19.1275,.0763;9.8584,19.8291,.1417;12.2951,16.9856,-.2748;11.0549,17.7187,-.029;11.0792,19.1187,.0994;12.3085,19.8463,.1238;14.7916,17.0277,.1602;13.5791,17.7427,-.21;13.5398,19.1773,.0375;14.7509,19.871,.0456;17.2318,17.0356,.3283;16.0027,17.7372,.2411;16.0007,19.1587,.0996;17.2178,19.8302,.0812;19.6873,17.0417,.243;18.4598,17.7441,.3226;18.4493,19.1537,.2468;19.6759,19.874,.2217;-.1131,16.4551,-1.5132;6.6999,17.3064,-1.4085;13.0019,17.3531,-1.4948;1.4003,14.0569,-1.5017;10.4493,15.0585,-1.3923;16.5981,13.2131,-1.3105;1.2223,9.8792,-1.3816;6.8888,8.9318,-1.5384;13.5469,9.9298,-1.4348;4.1355,8.8135,-1.5142;10.4301,8.8064,-1.4879;17.8259,6.7198,-1.3416;-1.8375,2.5736,-1.4764;5.4922,2.6041,-1.4319;14.0386,2.5996,-1.3502;1.3002,1.4702,-1.3983;8.7133,1.5077,-1.3861;16.601,.3096,-1.5194;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="109">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.497294536358e-2" y3="-2.581114310514e-2" z3="6.076769935340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186014848912e0" y3="6.855773736575e-1" z3="-1.659553204286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164861558731e0" y3="2.124010206685e0" z3="-2.752655662799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.828010227778e-2" y3="2.884676947506e0" z3="6.711370186662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517841708204e0" y3="-1.073002494089e-2" z3="1.134933603631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272244258941e0" y3="6.785069090372e-1" z3="-1.793712314069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278428334538e0" y3="2.187716332131e0" z3="-1.158872503474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513570427969e0" y3="2.865220928391e0" z3="2.094647391074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954685186394e0" y3="1.415626195722e-2" z3="1.094152516589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714007021250e0" y3="7.155386583992e-1" z3="7.948340758560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684388336645e0" y3="2.141175152018e0" z3="9.630895620175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906444047767e0" y3="2.885364777263e0" z3="-1.176370783394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376196222604e0" y3="-2.052562442112e-2" z3="1.066750724870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180047010596e0" y3="6.900465214338e-1" z3="-2.786358648992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.201911066343e0" y3="2.139279161473e0" z3="-2.646094854781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402306804517e0" y3="2.873828730304e0" z3="8.465552063224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879864457914e0" y3="-1.985464598715e-2" z3="1.151921773568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638183111659e0" y3="6.832805121248e-1" z3="-1.924501865568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650682869171e0" y3="2.180834845224e0" z3="-7.102759406395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867605887979e0" y3="2.857304061609e0" z3="3.240616586514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229997678336e1" y3="-1.109792793035e-2" z3="2.128234238937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106342289698e1" y3="7.019561992815e-1" z3="2.046428807588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106766494931e1" y3="2.145535519905e0" z3="2.954787190453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227583241058e1" y3="2.865844737122e0" z3="3.019650912586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471759603475e1" y3="9.403528252267e-3" z3="2.434207244038e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351537346321e1" y3="6.877235566974e-1" z3="1.119824858325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348330446280e1" y3="2.144164178396e0" z3="-7.795546018755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475590993979e1" y3="2.896117683321e0" z3="-8.760080670723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724163614745e1" y3="-2.308966758862e-2" z3="-2.563788361054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594447825991e1" y3="7.410007299894e-1" z3="-3.024648165087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599616575419e1" y3="2.158186248538e0" z3="-9.112720082615e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719413452478e1" y3="2.825575410859e0" z3="9.719610848417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969821340360e1" y3="1.330605791303e-2" z3="7.471879444440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846966764673e1" y3="7.328827947111e-1" z3="-1.858052422578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842085085300e1" y3="2.104668582884e0" z3="1.484520363463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964604484619e1" y3="2.860499105584e0" z3="-1.853472787561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.403327159068e-2" y3="4.244819120204e0" z3="2.686885342185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235182884447e0" y3="4.957473679486e0" z3="2.814804993292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229110361282e0" y3="6.383631732770e0" z3="3.648534205802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.332169995175e-3" y3="7.091907264103e0" z3="3.825606398055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492526447415e0" y3="4.276034500257e0" z3="3.670060628167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252670942109e0" y3="4.976725509969e0" z3="3.852172150605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238231528852e0" y3="6.374218039517e0" z3="4.098344840372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468148332481e0" y3="7.115375661664e0" z3="3.322464970154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932671403008e0" y3="4.294467335299e0" z3="2.528262037537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713918128483e0" y3="4.983171840802e0" z3="3.869612052689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726296635956e0" y3="6.406212424929e0" z3="3.106271859336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925626340710e0" y3="7.078826270859e0" z3="7.959822578072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387906495052e0" y3="4.246121563375e0" z3="2.629019887435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149387737631e0" y3="4.970503595702e0" z3="2.692026347077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160226335174e0" y3="6.393138829821e0" z3="1.746745966879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384752484403e0" y3="7.059854625726e0" z3="6.103748819869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850099256496e0" y3="4.263778977421e0" z3="4.521856280705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614820237459e0" y3="4.961592399812e0" z3="3.741698861693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610927176958e0" y3="6.366962184233e0" z3="2.479061970673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845578520327e0" y3="7.063339330483e0" z3="1.839195313720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229221468221e1" y3="4.264361010284e0" z3="4.253544937475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107302139324e1" y3="4.978090123420e0" z3="4.991352433693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105439219856e1" y3="6.397258016440e0" z3="3.822939187233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229935898227e1" y3="7.122379763409e0" z3="3.267616595506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475219915691e1" y3="4.307827200164e0" z3="2.665156671872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353808413653e1" y3="4.993701877107e0" z3="4.002982676632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353458590493e1" y3="6.404212470282e0" z3="4.267079613237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476672970418e1" y3="7.099738624340e0" z3="3.466126977537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721709338701e1" y3="4.260864239084e0" z3="1.670364091262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598198256669e1" y3="4.989571983420e0" z3="2.388532042780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597224218026e1" y3="6.388283498112e0" z3="2.460907928818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717614065765e1" y3="7.117292478611e0" z3="-1.003042290651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967170706174e1" y3="4.269133495125e0" z3="1.658627518371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843105480685e1" y3="4.938743528823e0" z3="1.731221387871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847295589797e1" y3="6.367572197520e0" z3="-8.516003313771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968536930378e1" y3="7.101698340798e0" z3="2.152038195436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.919280899341e-2" y3="8.487125452324e0" z3="2.378762580256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227160837877e0" y3="9.216718178102e0" z3="2.411102977338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229080843738e0" y3="1.064850706871e1" z3="2.130383597247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.787029105562e-2" y3="1.137341406067e1" z3="9.759959281955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444946072973e0" y3="8.480123774492e0" z3="1.704255566080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203165387798e0" y3="9.182163960344e0" z3="-6.939940237846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236056288195e0" y3="1.066315697031e1" z3="-1.588687528956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491478698262e0" y3="1.136072296454e1" z3="1.325218446634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898723190613e0" y3="8.477352215167e0" z3="-3.312478194510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.637055149346e0" y3="9.230926604419e0" z3="-1.957031565360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691223140372e0" y3="1.066229716730e1" z3="1.064516869093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916326612289e0" y3="1.134396927168e1" z3="2.483699862597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414463004531e0" y3="8.493704325158e0" z3="-2.244094424194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155627052567e0" y3="9.255278904997e0" z3="-3.340335976423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153706522977e0" y3="1.065673093010e1" z3="1.011124649385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366866281074e0" y3="1.132710278428e1" z3="2.591061301592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833478139941e0" y3="8.479056955318e0" z3="-1.822123205034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620041880783e0" y3="9.234446770121e0" z3="6.536328305356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611428412261e0" y3="1.060358887508e1" z3="1.896093821056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857278642458e0" y3="1.131746942265e1" z3="2.368279186908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232136546790e1" y3="8.467110058138e0" z3="2.816969882313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111282805709e1" y3="9.221763305015e0" z3="-2.745621587145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108397841533e1" y3="1.065445932267e1" z3="4.824433701873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228680159418e1" y3="1.135415464777e1" z3="1.280574069584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479398991716e1" y3="8.501397838293e0" z3="1.279965145307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356074765602e1" y3="9.146017353409e0" z3="-2.147473084865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353825267254e1" y3="1.069777822338e1" z3="-2.137094489871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477709493743e1" y3="1.138206368779e1" z3="6.421644130952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721506699411e1" y3="8.547917504423e0" z3="1.434044463962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598790970612e1" y3="9.237245046219e0" z3="1.179786720296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599082179928e1" y3="1.066541796100e1" z3="7.160211231540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722816827191e1" y3="1.133565398668e1" z3="1.308536276020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966340349068e1" y3="8.506617216730e0" z3="2.334422715769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842885221410e1" y3="9.226789818532e0" z3="2.166375279723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843039091016e1" y3="1.065031640839e1" z3="2.506090201973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967520795518e1" y3="1.135623704803e1" z3="2.633636498651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.824438396357e-3" y3="1.275351239345e1" z3="6.856779245066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201017122201e0" y3="1.349415169622e1" z3="1.755751467100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216533983057e0" y3="1.489752642130e1" z3="4.871225615976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.113724645571e-2" y3="1.561022581438e1" z3="-3.419131718404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499104990391e0" y3="1.275691475786e1" z3="2.028517292865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267091467513e0" y3="1.343494724754e1" z3="-1.871149462431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285079990594e0" y3="1.490518038316e1" z3="-3.303453294011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496717549440e0" y3="1.561708369345e1" z3="6.511981603218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919942010356e0" y3="1.275629422584e1" z3="3.971013893707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695794118241e0" y3="1.346988976498e1" z3="3.160532491273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692123009651e0" y3="1.490372052749e1" z3="2.575903636779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919737247041e0" y3="1.560550930950e1" z3="2.947263871980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378121062056e0" y3="1.275070270461e1" z3="3.958746455221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154251654243e0" y3="1.346638987228e1" z3="4.224573378943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159481968925e0" y3="1.488107056000e1" z3="3.358294970401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382389099672e0" y3="1.555191977206e1" z3="1.777904139022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851813221983e0" y3="1.273074150729e1" z3="3.124278841265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602026201753e0" y3="1.345270015114e1" z3="3.316975782555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.587833316684e0" y3="1.484895530355e1" z3="1.837081458056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813998334691e0" y3="1.556375603373e1" z3="-1.878087501919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229874059306e1" y3="1.274573551665e1" z3="3.224482522229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106958976298e1" y3="1.341982215136e1" z3="2.904843840597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109066035107e1" y3="1.482642551548e1" z3="-7.662157654744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233403966318e1" y3="1.556140047658e1" z3="5.336345007570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473392777965e1" y3="1.277591126806e1" z3="2.030128310554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353180933652e1" y3="1.347025488041e1" z3="2.939812742128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352480705593e1" y3="1.490441800986e1" z3="2.234117294726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477261872902e1" y3="1.563341997578e1" z3="2.509798756334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725396736540e1" y3="1.277467625029e1" z3="-8.228503324437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596343363791e1" y3="1.352378627827e1" z3="-3.143081785965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599738825905e1" y3="1.494625969450e1" z3="2.661175379899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722203470660e1" y3="1.562008276780e1" z3="2.939564466128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968332518450e1" y3="1.277964143446e1" z3="2.641967814936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847934311624e1" y3="1.350022806127e1" z3="2.066633040500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846401847511e1" y3="1.489915473159e1" z3="2.502313096712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969253478876e1" y3="1.560440533885e1" z3="1.909216356293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.234686858571e-3" y3="1.708202434772e1" z3="-1.886792240639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229276987660e0" y3="1.775691093293e1" z3="1.939953923656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212393695553e0" y3="1.916716386844e1" z3="2.584453337671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521141528356e-2" y3="1.986257204880e1" z3="1.905094138364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482092245241e0" y3="1.701983998351e1" z3="1.516638845804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275818262391e0" y3="1.776355951936e1" z3="7.220690284067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269689244034e0" y3="1.914351809397e1" z3="1.851689849260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508093402526e0" y3="1.985583413399e1" z3="2.328494609352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906486962958e0" y3="1.700264645750e1" z3="2.117870000447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706922197781e0" y3="1.772621580051e1" z3="2.541774663962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721998440655e0" y3="1.915020893553e1" z3="2.410510210857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948709421830e0" y3="1.987082622794e1" z3="1.858234295538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404609256868e0" y3="1.697642686447e1" z3="-1.816797440038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124577004213e0" y3="1.772866570865e1" z3="-1.154152347467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165159815610e0" y3="1.916852854228e1" z3="1.044666050069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383264845566e0" y3="1.984598060328e1" z3="8.948761897500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845804160973e0" y3="1.702713647210e1" z3="-2.245970978908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644398716929e0" y3="1.773250257529e1" z3="1.178765720197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631370679600e0" y3="1.912745907312e1" z3="7.631243226223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858441570078e0" y3="1.982914244581e1" z3="1.416714357757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229506965791e1" y3="1.698563324842e1" z3="-2.747627046800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105490523716e1" y3="1.771867829398e1" z3="-2.903581406489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107915890084e1" y3="1.911874843779e1" z3="9.941778410168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230851992653e1" y3="1.984629774805e1" z3="1.237525616665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479164728119e1" y3="1.702766280308e1" z3="1.602252213876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357911874946e1" y3="1.774270256096e1" z3="-2.099941810427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353976116011e1" y3="1.917732084761e1" z3="3.751550452363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475086848933e1" y3="1.987101900967e1" z3="4.564257842937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723184690823e1" y3="1.703562290758e1" z3="3.282720226509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600266274697e1" y3="1.773720741393e1" z3="2.411085981435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600070124951e1" y3="1.915867687212e1" z3="9.961031670573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721778154923e1" y3="1.983016478376e1" z3="8.123634582944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968726296702e1" y3="1.704167368646e1" z3="2.429543478642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845976722753e1" y3="1.774410233851e1" z3="3.225823533807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844933098805e1" y3="1.915373872759e1" z3="2.468091289788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967594755109e1" y3="1.987398598553e1" z3="2.217399204703e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131468128160e-1" y3="1.645508944645e1" z3="-1.513246388281e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699878977691e0" y3="1.730641737588e1" z3="-1.408534507270e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300190347692e1" y3="1.735313512364e1" z3="-1.494794151282e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400288512837e0" y3="1.405694797166e1" z3="-1.501670612387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044926681886e1" y3="1.505854890480e1" z3="-1.392334710103e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659813333023e1" y3="1.321312046641e1" z3="-1.310506766592e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.222323957832e0" y3="9.879163770679e0" z3="-1.381633355759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888830957888e0" y3="8.931765415093e0" z3="-1.538373207323e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354688832643e1" y3="9.929769868533e0" z3="-1.434813075493e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.135477645608e0" y3="8.813507886812e0" z3="-1.514248625088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043014119390e1" y3="8.806448369092e0" z3="-1.487854923105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782593582526e1" y3="6.719810773558e0" z3="-1.341633763907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.837452224720e0" y3="2.573585622877e0" z3="-1.476387522321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.492181138266e0" y3="2.604096461622e0" z3="-1.431922911850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403860322087e1" y3="2.599626201000e0" z3="-1.350178128728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300150091013e0" y3="1.470179595322e0" z3="-1.398255238922e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.713256546756e0" y3="1.507659161975e0" z3="-1.386095599829e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660095011631e1" y3="3.095994379785e-1" z3="-1.519429342382e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.015,-.0258,.0608;-1.186,.6856,-.0166;-1.1649,2.124,-.2753;.0283,2.8847,.0671;2.5178,-.0107,.1135;1.2722,.6785,-.1794;1.2784,2.1877,-.1159;2.5136,2.8652,.2095;4.9547,.0142,.1094;3.714,.7155,.0795;3.6844,2.1412,.0963;4.9064,2.8854,-.1176;7.3762,-.0205,.0107;6.18,.69,-.0279;6.2019,2.1393,-.2646;7.4023,2.8738,.0847;9.8799,-.0199,.1152;8.6382,.6833,-.1925;8.6507,2.1808,-.071;9.8676,2.8573,.3241;12.3,-.0111,.2128;11.0634,.702,.2046;11.0677,2.1455,.2955;12.2758,2.8658,.302;14.7176,.0094,.0024;13.5154,.6877,.112;13.4833,2.1442,-.078;14.7559,2.8961,-.0876;17.2416,-.0231,-.2564;15.9445,.741,-.3025;15.9962,2.1582,-.0091;17.1941,2.8256,.0972;19.6982,.0133,.0747;18.4697,.7329,-.0186;18.4209,2.1047,.0148;19.646,2.8605,-.1853;.014,4.2448,.2687;-1.2352,4.9575,.2815;-1.2291,6.3836,.3649;-.0033,7.0919,.3826;2.4925,4.276,.367;1.2527,4.9767,.3852;1.2382,6.3742,.4098;2.4681,7.1154,.3322;4.9327,4.2945,.2528;3.7139,4.9832,.387;3.7263,6.4062,.3106;4.9256,7.0788,.0796;7.3879,4.2461,.2629;6.1494,4.9705,.2692;6.1602,6.3931,.1747;7.3848,7.0599,.061;9.8501,4.2638,.4522;8.6148,4.9616,.3742;8.6109,6.367,.2479;9.8456,7.0633,.1839;12.2922,4.2644,.4254;11.073,4.9781,.4991;11.0544,6.3973,.3823;12.2994,7.1224,.3268;14.7522,4.3078,.2665;13.5381,4.9937,.4003;13.5346,6.4042,.4267;14.7667,7.0997,.3466;17.2171,4.2609,.167;15.982,4.9896,.2389;15.9722,6.3883,.2461;17.1761,7.1173,-.1003;19.6717,4.2691,.1659;18.4311,4.9387,.1731;18.473,6.3676,-.0852;19.6854,7.1017,.2152;-.0292,8.4871,.2379;-1.2272,9.2167,.2411;-1.2291,10.6485,.213;-.0179,11.3734,.0976;2.4449,8.4801,.1704;1.2032,9.1822,-.0694;1.2361,10.6632,-.1589;2.4915,11.3607,.1325;4.8987,8.4774,-.3312;3.6371,9.2309,-.1957;3.6912,10.6623,.1065;4.9163,11.344,.2484;7.4145,8.4937,-.2244;6.1556,9.2553,-.334;6.1537,10.6567,.1011;7.3669,11.3271,.2591;9.8335,8.4791,-.1822;8.62,9.2344,.0654;8.6114,10.6036,.1896;9.8573,11.3175,.2368;12.3214,8.4671,.0282;11.1128,9.2218,-.2746;11.084,10.6545,.0482;12.2868,11.3542,.1281;14.794,8.5014,.128;13.5607,9.146,-.2147;13.5383,10.6978,-.2137;14.7771,11.3821,.0642;17.2151,8.5479,.1434;15.9879,9.2372,.118;15.9908,10.6654,.0716;17.2282,11.3357,.1309;19.6634,8.5066,.2334;18.4289,9.2268,.2166;18.4304,10.6503,.2506;19.6752,11.3562,.2634;-.0018,12.7535,.0686;-1.201,13.4942,.1756;-1.2165,14.8975,.0487;-.0111,15.6102,-.3419;2.4991,12.7569,.2029;1.2671,13.4349,-.1871;1.2851,14.9052,-.3303;2.4967,15.6171,.0651;4.9199,12.7563,.3971;3.6958,13.4699,.3161;3.6921,14.9037,.2576;4.9197,15.6055,.2947;7.3781,12.7507,.3959;6.1543,13.4664,.4225;6.1595,14.8811,.3358;7.3824,15.5519,.1778;9.8518,12.7307,.3124;8.602,13.4527,.3317;8.5878,14.849,.1837;9.814,15.5638,-.1878;12.2987,12.7457,.3224;11.0696,13.4198,.2905;11.0907,14.8264,-.0766;12.334,15.5614,.0534;14.7339,12.7759,.203;13.5318,13.4703,.294;13.5248,14.9044,.2234;14.7726,15.6334,.251;17.254,12.7747,-.0823;15.9634,13.5238,-.0314;15.9974,14.9463,.2661;17.222,15.6201,.294;19.6833,12.7796,.2642;18.4793,13.5002,.2067;18.464,14.8992,.2502;19.6925,15.6044,.1909;.0092,17.082,-.1887;-1.2293,17.7569,.194;-1.2124,19.1672,.2584;.0252,19.8626,.1905;2.4821,17.0198,.1517;1.2758,17.7636,.0722;1.2697,19.1435,.1852;2.5081,19.8558,.2328;4.9065,17.0026,.2118;3.7069,17.7262,.2542;3.722,19.1502,.2411;4.9487,19.8708,.1858;7.4046,16.9764,-.1817;6.1246,17.7287,-.1154;6.1652,19.1685,.1045;7.3833,19.846,.0895;9.8458,17.0271,-.0225;8.6444,17.7325,.0118;8.6314,19.1275,.0763;9.8584,19.8291,.1417;12.2951,16.9856,-.2748;11.0549,17.7187,-.029;11.0792,19.1187,.0994;12.3085,19.8463,.1238;14.7916,17.0277,.1602;13.5791,17.7427,-.21;13.5398,19.1773,.0375;14.7509,19.871,.0456;17.2318,17.0356,.3283;16.0027,17.7372,.2411;16.0007,19.1587,.0996;17.2178,19.8302,.0812;19.6873,17.0417,.243;18.4598,17.7441,.3226;18.4493,19.1537,.2468;19.6759,19.874,.2217;-.1131,16.4551,-1.5132;6.6999,17.3064,-1.4085;13.0019,17.3531,-1.4948;1.4003,14.0569,-1.5017;10.4493,15.0585,-1.3923;16.5981,13.2131,-1.3105;1.2223,9.8792,-1.3816;6.8888,8.9318,-1.5384;13.5469,9.9298,-1.4348;4.1355,8.8135,-1.5142;10.4301,8.8064,-1.4879;17.8259,6.7198,-1.3416;-1.8375,2.5736,-1.4764;5.4922,2.6041,-1.4319;14.0386,2.5996,-1.3502;1.3002,1.4702,-1.3983;8.7133,1.5077,-1.3861;16.601,.3096,-1.5194;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4337574</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4422712</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0366136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4454810</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4272273</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0095343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4317001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4348363</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4312450</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4297268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279595</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4304475</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4292807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312228</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4303062</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4294327</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0315153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4303502</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4297541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4302988</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4298772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314813</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.429894</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.228243568913e-2 2.553523135124e-1 -3.781136419332e-2 -1.546346731747e-1 -1.185883506084e-1 -2.202553364997e-2 -7.455398984770e-3 1.406629468234e-1 -2.230880725893e-2 1.001532273268e-1 -1.229063835778e-1 -4.543041608354e-2 8.354926161039e-2 1.022931505033e-1 -2.263523114725e-2 2.867396057776e-2 1.653996327736e-1 -8.342585325597e-2 -9.395905380578e-2 -2.107475804917e-1 -3.268441698457e-3 -1.317511232851e-1 1.182679665410e-1 2.100219658582e-2 -8.924862247603e-2 3.509668700518e-2 -6.418031922942e-2 -1.999025913192e-1 1.430230547235e-1 6.563902092474e-3 2.267966078306e-1 -2.187060476939e-1 -2.607209889437e-2 -1.068060277723e-1 1.545497201512e-1 -7.082455685119e-3 -1.395339899864e-1 2.657131183415e-1 -2.110592193072e-2 1.769473762229e-1 -7.786553670895e-2 -4.344329779693e-2 6.807905491558e-2 -5.387990739781e-2 4.115812774503e-2 -1.552421173398e-1 1.573667676289e-1 1.949977942388e-2 -9.315040403406e-2 6.550406814815e-2 
2.017721744947e-2 1.374596264291e-1 -4.170380502745e-2 -6.217767044934e-2 2.973635515628e-2 7.127133706647e-2 -2.024926485146e-2 4.826429750643e-2 1.318685899200e-1 -1.163670702576e-2 -1.187539684484e-1 -1.587172536847e-2 1.469327259439e-3 8.054128375605e-2 -1.068291581850e-2 -1.090896454849e-3 -6.821663754531e-2 -1.537403552053e-1 2.236526926674e-2 -7.023331565372e-2 1.932484393524e-1 1.069136657759e-1 6.785335290205e-2 5.357671837735e-3 -3.643216915006e-2 -5.422566262498e-2 1.864841188521e-1 1.129094112944e-2 -4.028561493165e-2 -8.663401201911e-2 5.085326994662e-4 -2.253913720902e-2 1.174495979779e-1 1.582047097984e-2 2.055499647040e-1 7.980462143496e-2 7.436743392828e-3 5.412416017053e-3 -1.600601598043e-1 -4.240540898724e-2 1.306989364606e-1 2.027980278516e-1 4.664779881966e-2 -2.156793284448e-1 1.517116279583e-2 -5.998014789323e-2 -1.321377489208e-2 1.606210323218e-1 -2.393426127261e-2 -1.601001029728e-1 -1.977922514899e-1 -2.460604553490e-2 2.069633740080e-1 6.964481420019e-2 -5.735149800690e-2 
6.163775793649e-3 -3.671946363967e-2 6.220246689075e-3 -1.098418294568e-1 1.192456049691e-1 5.552677119286e-2 8.452829388820e-2 -7.524551179854e-2 5.925672085752e-3 -1.090888939451e-1 1.426289156280e-1 1.773021392973e-2 4.306540366428e-2 -4.413694689766e-2 6.429346306482e-2 5.054434806994e-2 -6.949690074463e-2 -1.737325654667e-2 -4.770772253962e-2 1.263665606044e-1 2.758273347759e-2 -2.092460839539e-2 8.906182398328e-2 -1.248437683800e-2 1.270053846898e-1 -2.256799142489e-1 4.346994235894e-2 1.844418168958e-1 -2.193885671010e-1 -7.679923365926e-2 -1.515530028850e-2 2.375251639496e-1 3.373553125245e-2 -5.258667144717e-2 6.187841495529e-2 8.612713225262e-3 -2.343198539628e-1 -1.214246929513e-1 3.698663619472e-2 -1.549943875548e-1 -1.391216361014e-1 5.822001921401e-3 -1.921584341398e-2 2.201712132913e-2 -3.296541363618e-2 1.925594436196e-1 -1.194533071004e-1 -1.133474064772e-2 1.233850711998e-1 -3.781623872256e-3 3.937803004305e-2 -2.004506179763e-1 -1.403082532382e-1 4.086192459343e-3 2.244130463543e-1 
1.257256527186e-1 6.404197643922e-2 -1.576867169295e-1 8.547323457567e-2 -5.598952925095e-2 1.497805312044e-1 -1.521222821209e-1 6.316628129063e-2 1.049300628610e-1 -1.388128821406e-1 9.562754266423e-4 -3.272074236538e-2 4.553618923272e-2 3.716364715959e-2 -9.744743878716e-2 5.289235709335e-2 -2.655270749437e-2 2.597263663982e-2 -5.043005435615e-2 5.695291446739e-2 4.722972726462e-3 -2.471841631830e-2 1.781198510445e-2 -4.930576175780e-2 -1.011263675083e-1 -2.156088736170e-2 -2.583679939303e-2 -8.951421879339e-2 3.051154356705e-2 3.621082841759e-2 6.588049954961e-2 6.063564386356e-3 2.182875206526e-3 1.525370276390e-1 -6.702540878544e-2 9.252135706643e-2 -1.808338960577e-1 1.109083310470e-2 -3.012994137790e-2 2.070278487416e-2 1.890793204227e-2 2.927349908031e-2 4.419174841261e-2 1.690065494106e-2 -2.320423054253e-2 4.029238154292e-2 2.183286667974e-2 -9.532045362788e-3 -1.510097174624e-1 -3.315934086105e-2 -9.285667167639e-2 3.901656463041e-2 1.590623075342e-2 1.609496486979e-1 3.281134272224e-2 
4.723184894517e-2 -1.054677534604e-1 8.244792323192e-2 3.379098732539e-2 -3.907262788085e-2 -2.053839090378e-1 1.003915514953e-2 6.703403041205e-2 3.293194076773e-2 -1.437169777196e-2 8.063940687613e-2 1.027606198147e-1 -6.941554003761e-3 -9.873121396066e-3 1.954357715384e-1 -1.234866816149e-1 2.325389025726e-1 -1.391674701115e-1 1.087556845586e-1 -2.418202649912e-1 -7.050986837162e-2 -1.210584858417e-2 2.470200097787e-1 1.561780286799e-1 -2.112310372414e-3 2.513374555874e-2 1.883488440973e-1 4.592961061988e-2 1.302463358831e-1 -1.670328186359e-1 -6.358895645006e-3 -1.172699395450e-1 -3.631465234694e-2 -7.924991513802e-2 1.975543610342e-1 -3.093698785800e-2 -6.396791729533e-3 -4.368019831239e-2 -1.456068461027e-1 7.649589963163e-3 -1.138109756588e-2 9.229583132452e-2 -5.386341195093e-3 1.144503248227e-2 5.037456836703e-2 1.736389310208e-2 -2.059751986672e-1 -1.524522184889e-2 1.347236433894e-2 2.785422545804e-2 -6.250045682351e-2 5.039413098209e-2 8.398352347487e-2 5.421167502810e-2 -2.908048023975e-3 
1.125946128457e-1 -7.165583401641e-2 7.514145301126e-3 2.618772456357e-2 1.543953748634e-1 -5.956592863955e-2 -9.280460632553e-2 -3.558513364085e-2 6.979046642901e-2 -5.221389342531e-2 -6.180253222459e-3 -1.780701971455e-2 -4.148619959558e-3 -1.061581232204e-2 -2.783843584946e-2 -1.618254213136e-3 -1.377709964429e-1 -3.830308738078e-2 3.431723643834e-3 3.578788987803e-2 -2.978703659407e-2 9.128624176786e-2 1.419643336889e-1 -8.148564229193e-2 -4.914831956273e-3 -1.326590798680e-1 -8.833512582037e-2 1.138125822308e-1 -2.184713344236e-1 -1.580219216001e-2 4.274399579206e-2 1.842607508389e-1 1.582766464325e-2 -3.455688536388e-2 -9.763602908508e-2 -4.263700769822e-2 -1.219280705284e-1 -1.462930522981e-2 -5.096634581114e-2 -1.395217781576e-1 1.639540925807e-1 -2.894351091215e-2 -9.927653670451e-3 9.877084256020e-3 4.126904594210e-2 -9.788717409179e-2 -1.607754457918e-1 1.408426881447e-2 2.157355712720e-1 -1.064666891577e-1 2.533257041401e-2 -1.399433067193e-1 8.042350878032e-2 -6.702700501249e-3 3.167238677463e-2 
-6.305092292723e-2 -2.155208809752e-2 -1.170970121777e-1 -5.236953017307e-2 -1.630396024342e-2 -2.494614721334e-1 -2.313026245823e-1 5.121493276845e-2 1.516179152498e-1 1.780730883574e-1 -4.280253338112e-2 -1.470014482127e-1 -1.154608706197e-1 -3.841210902323e-2 8.298857093793e-4 6.497930786894e-2 9.060110668408e-2 2.371615110606e-2 -2.608380724793e-1 3.712446690989e-2 7.825019762098e-2 4.713695251857e-2 2.887599716257e-3 -1.015601029597e-1 1.457774314858e-1 -7.961031382756e-3 1.500752933319e-1 -5.819808623057e-2 2.276025352897e-2 -1.991276403463e-1 -2.700320173006e-2 -1.798413381709e-2 1.431665325422e-1 -2.151240576832e-2 2.383484114905e-3 -5.323593173201e-2 -8.186936016660e-2 2.216221500185e-2 5.125881813971e-3 -7.418177665232e-2 -1.687753435963e-2 -8.736883659411e-2 5.040840768182e-2 2.346614236127e-4 8.537096785060e-2 8.113184074444e-2 -5.527530449047e-3 -1.103603378108e-1 -6.949287851350e-2 -3.595999902315e-2 2.234413917215e-1 -4.921744138986e-2 4.539595008969e-4 -1.384312773024e-1 4.560473697611e-2 
4.174217363347e-2 -1.013782419726e-1 1.455227509815e-1 -3.979161563482e-3 -2.249231489997e-2 9.361007023766e-2 4.141322963436e-2 -7.257078887394e-2 3.544938581069e-2 6.187008472535e-2 2.595514460642e-1 -1.086412853075e-1 1.629314335332e-2 -1.147479936232e-1 3.469779611447e-1 -7.519860493029e-2 -2.615921103051e-2 3.133554078103e-1 1.145392519479e-2 5.282217798451e-2 2.752458750063e-2 3.431257561478e-2 4.386523700337e-2 -1.420384912838e-1 -4.273761781249e-3 3.950493690618e-2 4.663767141510e-2 3.925479222487e-2 -5.249474898674e-2 6.108469472351e-2 -2.462851991447e-2 8.913475549298e-2 -3.468046184604e-2 -2.150189401302e-2 -5.907423680641e-2 -5.211738105911e-2 3.115621728229e-2 4.160438235880e-2 6.045024338821e-2 2.497326888187e-2 5.609626419910e-2 1.470734704138e-1 1.653657833922e-2 5.661664115545e-2 4.754182766996e-2 3.713158999860e-2 2.064402591317e-2 -1.237057462842e-1 7.709656506154e-3 2.108132992721e-2 1.223077756383e-1 6.558537769438e-3 -1.325040082807e-1 2.664011665478e-1 7.652964885225e-2 
2.329853611177e-1 6.913703194971e-2 -8.253692151685e-3 1.662097452583e-2 -1.732209160522e-1 -1.417175555953e-3 3.674784614672e-3 -2.529799702480e-1 5.963479567470e-2 -1.095795473705e-1 1.469195961773e-1 2.264594556380e-2 -1.265838289350e-1 -1.371650644715e-1 -1.032539592191e-2 -6.421870355058e-2 -4.693041882281e-2 4.879350686622e-2 -4.270508058417e-2 1.330527846246e-2 -3.774491221271e-2 5.379211712900e-2 9.010509446868e-2 -3.674114078672e-4 1.802056260129e-1 -6.914952424661e-2 5.324953301548e-2 -2.423136197646e-2 3.750980076492e-2 6.882480080651e-2 8.977763967753e-2 -1.796536292111e-1 -4.529524491412e-3 -5.516371468301e-2 -1.492408879456e-2 3.052511127784e-2 5.792728419302e-2 -3.317046406064e-2 -4.624297444581e-2 -1.471685228474e-1 -6.744134459223e-2 3.799131825736e-2 8.814066368941e-2 -1.132988837139e-1 -1.389365082817e-2 1.687254261034e-1 -5.616325421993e-2 1.201062576025e-2 -2.075160617961e-1 -1.253659088470e-1 4.025086759619e-2 -7.260872442131e-2 2.111601986267e-2 2.029329544386e-3 2.258155971300e-2 
1.519448094609e-1 -6.029010607955e-2 9.279948062197e-2 -1.685066083482e-1 6.748110801158e-3 5.767952080425e-2 -1.195072381397e-1 -2.752827098557e-2 -2.888155589378e-2 1.777424996549e-2 4.205584983289e-4 8.355567341843e-2 1.203212322872e-2 1.400189641535e-2 9.220923487081e-2 -2.121924768888e-2 1.765206625008e-2 -3.948267832589e-2 2.401406850931e-2 4.141472451552e-2 -3.841625104586e-2 -5.472335325175e-2 -5.240267841646e-3 6.225929629663e-2 5.310098099944e-2 2.299231294563e-2 -1.561464960657e-1 -4.084307200042e-2 2.721973053892e-2 -2.650023524973e-2 1.145402217876e-1 1.312835918281e-2 1.895745382260e-1 -2.001128300612e-1 3.458828440608e-2 -2.067092720826e-1 5.207387093248e-2 -3.459888448225e-2 1.399256732763e-1 -1.623772629670e-1 3.572633626383e-2 -1.425114244609e-1 7.443993206355e-2 5.717664841570e-2 8.956172855714e-3 1.245788825882e-2 2.376003405200e-2 4.209325823928e-2 -1.439767596638e-2 -2.010346008206e-2 4.805687095349e-3 1.819356404888e-2 -2.813038148786e-2 -6.495050272924e-2 4.600208730172e-2 
7.815976595209e-2 -1.814024213000e-2 -2.818818066707e-2 -5.762288686522e-2 2.904596082508e-2 3.404730455950e-2 -2.060659988618e-1 -3.740222722041e-2 1.393052376277e-1 -6.642973950233e-2 -3.310146779407e-2 -1.427626460073e-1 9.222927314146e-3 1.955536800803e-3 -5.427773065541e-2 1.222198536988e-2 -1.509579469709e-2 -3.910204299775e-2 -5.905654898281e-2 -4.421316527137e-2 2.159124712815e-2 5.189354431993e-2 -1.124313864026e-1 -1.611849466421e-2 -6.157043603360e-2 1.026544573711e-2 -2.957868719910e-2 -1.751892446209e-2 -1.245875347551e-2 1.233796899009e-2 2.364528239728e-2 3.212481902786e-2 -1.988128027246e-2 -1.120746842878e-2 1.755154323537e-2 1.512309839268e-2 -1.426652425661e-2 -1.377216320088e-2 -4.552604865903e-2 -2.973129420690e-2 4.953537815827e-5 -4.935407128457e-2 4.862162809628e-2 2.951728065515e-2 -8.260010312451e-2 3.198949133102e-2 2.819535376932e-2 -1.319622833261e-3 -6.337074957481e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.495986278633e-2 2.731269068245e-2 8.341351138178e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.469779611447e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.594188156142e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.469779611447e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018535042649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907814702156e-1 5.108359738988e-1 4.601166107337e-1 7.568468761312e-1 4.540840379414e-1 5.082154675452e-1 1.831999184901e-1 4.897304054350e-1 4.966649255369e-2 3.359071613370e-2 4.857988356076e-3 3.080695251847e-2 4.580213269618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019273107151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975870939458e-1 5.066219300039e-1 4.645441594872e-1 7.603256972577e-1 4.552648419294e-1 4.776753241720e-1 1.839335059329e-1 5.108905644527e-1 4.614917789511e-2 2.686727453031e-2 5.274050817015e-3 3.521250728804e-2 4.892697943913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988913106246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866684241825e-1 5.872445775635e-1 3.899335861965e-1 5.845400085704e-1 3.946859644036e-1 5.421251138916e-1 3.030311666809e-1 5.116106882002e-1 5.063327102638e-2 6.354156560678e-2 6.013759402060e-2 5.873711647634e-2 5.602402942637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034615624351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123936440087e-1 5.004339915725e-1 4.631150092885e-1 7.626200505931e-1 4.869277886054e-1 5.031467960231e-1 1.862707986968e-1 4.599442067716e-1 4.895542875446e-2 3.020694467103e-2 9.995496880574e-3 2.549946664066e-2 4.510600184496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013562647431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940691108723e-1 5.097699191037e-1 4.523297852584e-1 7.616993603177e-1 4.585140995130e-1 5.068928427090e-1 1.825693041519e-1 4.868601547948e-1 4.802054100199e-2 3.211533357514e-2 5.261296539997e-3 2.880784425497e-2 4.665305533813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990660270037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985734959278e-1 5.825182871483e-1 3.965047292141e-1 5.935301063334e-1 3.964356616188e-1 4.950224297951e-1 2.897751176828e-1 5.554239465950e-1 5.624319340978e-2 5.664065102724e-2 5.916650652202e-2 6.144973362148e-2 4.937641114112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979749477867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955759443303e-1 5.853262638570e-1 3.967772158060e-1 5.806291505873e-1 3.853864198361e-1 5.033621846582e-1 2.871056827233e-1 5.638289852301e-1 5.301379690382e-2 5.046269466925e-2 6.472429919462e-2 6.394532810522e-2 4.961151196594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019618790379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870365234615e-1 5.122331649516e-1 4.567685264935e-1 7.623907352128e-1 4.610777546081e-1 4.998123038611e-1 1.888227965438e-1 4.870812299854e-1 4.769612791142e-2 3.268706090196e-2 6.152739642696e-3 3.042940137953e-2 4.743042542558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990210248116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748235115144e-1 5.203820876062e-1 4.508034649332e-1 7.519618089138e-1 4.319945509623e-1 5.032205951185e-1 1.799717151289e-1 5.134833378501e-1 4.769453886116e-2 3.193063443024e-2 2.825619727762e-3 3.410710105661e-2 4.701128201247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996727691388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760246793178e-1 5.204400538802e-1 4.431740620199e-1 7.510348606446e-1 4.505881582910e-1 5.040118220304e-1 1.799239308707e-1 5.040400913429e-1 4.647728536728e-2 3.491069276317e-2 3.172644181182e-3 3.438952182035e-2 4.853988885882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007686776697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924709110718e-1 5.115594199415e-1 4.307341668431e-1 7.454743147581e-1 4.721172686732e-1 5.148952581662e-1 1.885037418287e-1 4.863601330189e-1 4.630871760554e-2 3.476603245446e-2 6.467928265764e-3 2.878492713957e-2 4.924395692975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973168825040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936618918473e-1 5.851808805146e-1 3.994191186323e-1 5.705841117873e-1 3.853028339934e-1 5.443599655752e-1 2.927560929625e-1 5.249230498106e-1 4.898755882894e-2 5.781777666142e-2 6.823788059164e-2 5.105941625245e-2 5.087824758266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020145449371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958579900179e-1 5.077596475551e-1 4.585752499725e-1 7.689550998472e-1 4.537295807559e-1 5.035254156456e-1 1.785665770176e-1 4.911209808804e-1 4.876810895539e-2 3.271082095702e-2 3.847641977176e-3 2.990215341081e-2 4.682618237810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018845456874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984530023125e-1 5.067457341210e-1 4.641780849923e-1 7.566682567174e-1 4.606681844958e-1 4.779925996070e-1 1.834133212428e-1 5.085791633227e-1 4.538487598029e-2 2.719344431296e-2 5.003271794686e-3 3.567339292258e-2 4.889212505204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994196466126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877336466300e-1 5.855829102585e-1 3.909407211207e-1 5.932972311603e-1 3.966125831326e-1 5.389798959264e-1 3.024205400068e-1 5.085691973342e-1 5.122919536207e-2 6.253613816574e-2 5.826757800144e-2 6.042205921536e-2 5.760476981214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034700193104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.127043557546e-1 5.001899019288e-1 4.627821348634e-1 7.660996347194e-1 4.795137733434e-1 5.000846072764e-1 1.872931199658e-1 4.657278731211e-1 4.836444165794e-2 3.017623880012e-2 9.583221856776e-3 2.587481428610e-2 4.630607553035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014108718127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962496681204e-1 5.091042619575e-1 4.543363315172e-1 7.605223415918e-1 4.657707134362e-1 5.043241544350e-1 1.808913617956e-1 4.819378115199e-1 4.740142174255e-2 3.285538328623e-2 5.209493905939e-3 2.862646397047e-2 4.687931084823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988753134200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945241317745e-1 5.846278762300e-1 3.871290734180e-1 5.968414012700e-1 3.957817113379e-1 5.016276479192e-1 2.905026983999e-1 5.541268038112e-1 5.768223536776e-2 5.848985900884e-2 5.693776391219e-2 6.060987393470e-2 4.987205781542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977661645220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907703651462e-1 5.878001454901e-1 4.013489901958e-1 5.662391027739e-1 3.872473072482e-1 5.066013248260e-1 2.930324927581e-1 5.638383974064e-1 5.178367719041e-2 4.778948282483e-2 6.834236487037e-2 6.422661198105e-2 4.864138250865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012984632230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893388400929e-1 5.117938595467e-1 4.599538011030e-1 7.546485533969e-1 4.615370320326e-1 4.995068372942e-1 1.908138984368e-1 4.837659104604e-1 4.796944763825e-2 3.093444071323e-2 7.061097868628e-3 2.933095048329e-2 4.632996316311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997144047798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777334708501e-1 5.189571432966e-1 4.480436709637e-1 7.604375344879e-1 4.433359702128e-1 5.059576691267e-1 1.739727841966e-1 5.047101829244e-1 4.802167210067e-2 3.233014307570e-2 1.861000523525e-3 3.482337011253e-2 4.695943592702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999788963964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829408393809e-1 5.162615867604e-1 4.436386939903e-1 7.573576317935e-1 4.529623640259e-1 4.999534110282e-1 1.767151123038e-1 5.046479504763e-1 4.561577929201e-2 3.335482663766e-2 2.805917208268e-3 3.470178358792e-2 4.883306747915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994580409782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773892019086e-1 5.195642103811e-1 4.380532266610e-1 7.488082481891e-1 4.485504899550e-1 5.049933422749e-1 1.803156351524e-1 5.094914066984e-1 4.547445315112e-2 3.331341495848e-2 2.731496993929e-3 3.584111299018e-2 5.005417046812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014595204627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947130231523e-1 5.091543305507e-1 4.471068377534e-1 7.583456957876e-1 4.775995712435e-1 5.065669654537e-1 1.849131919626e-1 4.759061322866e-1 4.705590324415e-2 3.209362935834e-2 6.877740611281e-3 2.736595021971e-2 4.689623300298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012141923265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951225040559e-1 5.094668809706e-1 4.476221496780e-1 7.454451277960e-1 4.672754633758e-1 5.054771176079e-1 1.889556448149e-1 4.897847147598e-1 4.730064860805e-2 3.418058712899e-2 5.964691920715e-3 2.802656233789e-2 4.751983021011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023632941124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967629792572e-1 5.064821696613e-1 4.664528385899e-1 7.719171398888e-1 4.528936810010e-1 4.763016109489e-1 1.788002225481e-1 5.118408499696e-1 4.624349584646e-2 2.640959022281e-2 4.439684953228e-3 3.565949547017e-2 4.942918276665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986791046816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903274700665e-1 5.886716214291e-1 3.853195615394e-1 5.741524853193e-1 4.123723495394e-1 5.450918468694e-1 2.941109093667e-1 5.139414925007e-1 4.831175740856e-2 6.295227671411e-2 6.406122112945e-2 5.361524025747e-2 5.386281467630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974604976313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868043185263e-1 5.913925949558e-1 3.924538278097e-1 5.847769010692e-1 3.760661531287e-1 5.480129205090e-1 2.834709317524e-1 5.312549043335e-1 5.128696145394e-2 5.609457104816e-2 5.902840656180e-2 6.167524951437e-2 5.228723565014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979602157052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964432723496e-1 5.821457171551e-1 3.901777188561e-1 5.869733129153e-1 3.979974042633e-1 5.442529738336e-1 2.910834865226e-1 5.125834979330e-1 4.986041077223e-2 5.860777356105e-2 6.408048236406e-2 5.329773342226e-2 5.209837310367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991148016137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905182995690e-1 5.841585655094e-1 3.960175931871e-1 5.846080087742e-1 3.948257455755e-1 5.381038708387e-1 3.020542300356e-1 5.140370337028e-1 5.121045454279e-2 6.330883790071e-2 6.132933856620e-2 5.670778189795e-2 5.426825603669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034415728001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122150274042e-1 5.000842929275e-1 4.648516571780e-1 7.741135055589e-1 4.659306570672e-1 4.785116918431e-1 1.768340949930e-1 5.010685842147e-1 4.711029371960e-2 2.679557754145e-2 7.354564243018e-3 3.098563175774e-2 4.856014955236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999741371781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737460468095e-1 5.191683110108e-1 4.448251770503e-1 7.526583847830e-1 4.464795989715e-1 4.998890034488e-1 1.841954880549e-1 5.091822043131e-1 4.666656194712e-2 3.458101483662e-2 2.281722127691e-3 3.772557367363e-2 4.834228475432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995148306414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776309386151e-1 5.182167892816e-1 4.508572515550e-1 7.517173430010e-1 4.350862556827e-1 5.015101103862e-1 1.810513496277e-1 5.123191258039e-1 4.751247219496e-2 3.358341745928e-2 2.974634378580e-3 3.560001051728e-2 4.708860791026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012496709453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914894288243e-1 5.112209319096e-1 4.437047062413e-1 7.528880186015e-1 4.693309559838e-1 5.148196701619e-1 1.862769482443e-1 4.787624292167e-1 4.980274352058e-2 3.506353241367e-2 5.515702235943e-3 2.792114572266e-2 4.570049637673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010440319299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904710362313e-1 5.114570008365e-1 4.433353816560e-1 7.551000687138e-1 4.628414786124e-1 5.166898818398e-1 1.849866612100e-1 4.823352123904e-1 5.005941015919e-2 3.409892575138e-2 5.245147864374e-3 2.827595782536e-2 4.554415620876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974606920996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909847588141e-1 5.871251584795e-1 3.897830492298e-1 5.755645717651e-1 3.869405362771e-1 5.477703545211e-1 2.923011100195e-1 5.258295774052e-1 5.031947445178e-2 5.862017119559e-2 6.556205941184e-2 5.265183088636e-2 5.115426853943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996613667046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792340659329e-1 5.169148304587e-1 4.557592125571e-1 7.514959420678e-1 4.439166022964e-1 5.013068284743e-1 1.850309063750e-1 4.971913492181e-1 4.880178839662e-2 3.590695451606e-2 3.521015178115e-3 3.238938615285e-2 4.514478542229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997764638209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796426807438e-1 5.169175143837e-1 4.439870414790e-1 7.622604549133e-1 4.490929131915e-1 5.009433967074e-1 1.769682569085e-1 5.041334247631e-1 4.679145565199e-2 3.288154774329e-2 2.813445333559e-3 3.400778357152e-2 4.732472281815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999917914956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774100346393e-1 5.189929090653e-1 4.428262538539e-1 7.579824468536e-1 4.533339372643e-1 5.055817140240e-1 1.762872740800e-1 5.018614906318e-1 4.675219310315e-2 3.497683406227e-2 2.156033842478e-3 3.375201329507e-2 4.800478024118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996301464995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809603136030e-1 5.169835818325e-1 4.512727524721e-1 7.601841536200e-1 4.389721161447e-1 5.015578906718e-1 1.744271611567e-1 5.073416369697e-1 4.766534124286e-2 3.525078597279e-2 2.085437569732e-3 3.291400700360e-2 4.668628673509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001266218427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812691901083e-1 5.157969323082e-1 4.485866790153e-1 7.674221920618e-1 4.460878011336e-1 4.974039143263e-1 1.729353590568e-1 5.064642010362e-1 4.627062617348e-2 3.537140684920e-2 2.139086790393e-3 3.365805702466e-2 4.786077254276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998114347170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832240811387e-1 5.156038612421e-1 4.485032032830e-1 7.648580374355e-1 4.485810443942e-1 5.079519919161e-1 1.679395330804e-1 4.971509355316e-1 4.843920178432e-2 3.579635073213e-2 1.988847900823e-3 3.258813617417e-2 4.548912255734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999918700018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848427993447e-1 5.145399411234e-1 4.435596524713e-1 7.696681445978e-1 4.532076836924e-1 5.096911684667e-1 1.674692245790e-1 4.934087087378e-1 4.874764301172e-2 3.585359849800e-2 1.694492998739e-3 3.185402849207e-2 4.538161400466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992963661101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780017318308e-1 5.176926225532e-1 4.494596969121e-1 7.480817627795e-1 4.453170912346e-1 5.064847153749e-1 1.862525479278e-1 4.962001299209e-1 4.918639111391e-2 3.596493893446e-2 2.995588250661e-3 3.165482535955e-2 4.567161890847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013451504665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909188404082e-1 5.107314336312e-1 4.782107719055e-1 7.509743458632e-1 4.405533977610e-1 4.657363458307e-1 1.915412051518e-1 5.228794911261e-1 4.571220459701e-2 2.502951857207e-2 6.748837305511e-3 3.577975595428e-2 4.863535655779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999978978918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763884471564e-1 5.187863662444e-1 4.454110018409e-1 7.603618007733e-1 4.446275058357e-1 5.030087375217e-1 1.765834732381e-1 5.083101504641e-1 4.730091851093e-2 3.324354643791e-2 1.948376194792e-3 3.627015964706e-2 4.773849505227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992191395768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829706542142e-1 5.173330228150e-1 4.500165402765e-1 7.482106567106e-1 4.468046930949e-1 4.973994865241e-1 1.805961100464e-1 5.055610769709e-1 4.689507804211e-2 3.233604253530e-2 3.989461631266e-3 3.294548307254e-2 4.713308983437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016871714651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970778130236e-1 5.058766882741e-1 4.905392760811e-1 7.436981080629e-1 4.480576265256e-1 4.564954698609e-1 1.987973415348e-1 5.147203655057e-1 4.552140529286e-2 2.518525158264e-2 8.622251466034e-3 3.480027025679e-2 4.747984718369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995656370448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755439766211e-1 5.193734149399e-1 4.470791167649e-1 7.464248071582e-1 4.403501394104e-1 5.074572534843e-1 1.873941270460e-1 5.048274897286e-1 4.869082639478e-2 3.610715052405e-2 3.328170100644e-3 3.303485354421e-2 4.604504473059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991637122564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770331150201e-1 5.208614971164e-1 4.432682251298e-1 7.511866955459e-1 4.443855004302e-1 5.034086150194e-1 1.774549834169e-1 5.098620575909e-1 4.759235301215e-2 3.245334740238e-2 2.576839096549e-3 3.373498458579e-2 4.781890919806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999019156456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751593432443e-1 5.199495289563e-1 4.513934339876e-1 7.495711393900e-1 4.398582536797e-1 4.997135991615e-1 1.805795652071e-1 5.139028021814e-1 4.710449759269e-2 3.208146921102e-2 2.852538974899e-3 3.894582172331e-2 4.790716314604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024875854062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.074659473241e-1 4.998157258229e-1 4.801336144540e-1 7.763531161894e-1 4.520682227368e-1 4.635645738016e-1 1.762395167614e-1 5.075435907951e-1 4.574923940302e-2 2.639203810392e-2 6.518888058608e-3 3.520697550074e-2 4.782440511014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996934992739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788481983104e-1 5.182601275237e-1 4.454729944553e-1 7.585471595207e-1 4.449829828109e-1 5.036160869747e-1 1.777656620745e-1 5.060058845846e-1 4.699456729286e-2 3.416417947282e-2 2.099132516905e-3 3.258465633283e-2 4.759336086881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994799457912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810942375919e-1 5.169855604635e-1 4.451917051176e-1 7.589622774318e-1 4.439218759439e-1 5.048738228936e-1 1.756973594048e-1 5.053145374578e-1 4.773294960818e-2 3.351498279822e-2 2.506726064024e-3 3.220005338904e-2 4.680336974739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003772698743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839912933926e-1 5.151434747516e-1 4.540433429343e-1 7.539249010645e-1 4.472958423168e-1 5.006449946531e-1 1.770788400435e-1 5.034242732189e-1 4.817443911843e-2 3.310825798748e-2 3.149295730117e-3 3.724195386853e-2 4.655178966322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022551546456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042359204082e-1 5.029806184222e-1 4.833382279536e-1 7.582248212596e-1 4.541056208994e-1 4.624547482102e-1 1.873015698245e-1 5.090357253627e-1 4.546671780450e-2 2.531446510471e-2 7.554787434250e-3 3.490939787548e-2 4.762892589689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995890610274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814542217401e-1 5.165811843866e-1 4.498075567750e-1 7.555063425412e-1 4.451582793223e-1 5.031107326853e-1 1.777682875624e-1 5.018826461124e-1 4.812004059077e-2 3.477476320842e-2 2.969321168023e-3 3.244730909988e-2 4.630992508149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994782584421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796512971624e-1 5.183590562272e-1 4.449584695938e-1 7.592809162488e-1 4.476021325918e-1 5.033532053454e-1 1.726972343509e-1 5.064873272571e-1 4.697391372957e-2 3.294612114105e-2 1.979102748062e-3 3.270558824405e-2 4.778821978091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993248857297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790250841430e-1 5.185306819888e-1 4.502689754348e-1 7.534918921128e-1 4.457539588526e-1 4.971479599196e-1 1.794759457881e-1 5.055792526214e-1 4.727383625002e-2 3.238402483387e-2 3.639849427909e-3 3.380526167005e-2 4.687213425354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995889941164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775404979950e-1 5.176268166936e-1 4.589066114829e-1 7.471564394301e-1 4.442405781184e-1 4.953516454178e-1 1.890976424363e-1 4.990857191392e-1 4.834138175623e-2 3.508119803109e-2 5.034054563137e-3 3.312223643776e-2 4.530511966267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011633332888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910983156254e-1 5.107804901258e-1 4.734776970626e-1 7.594049344407e-1 4.462749178995e-1 4.673462712019e-1 1.852610560579e-1 5.171085243589e-1 4.553362878061e-2 2.574425284621e-2 6.475822862535e-3 3.464231612064e-2 4.848510550525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996523044855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781220177820e-1 5.185473964921e-1 4.438314245479e-1 7.529031345756e-1 4.502542592643e-1 5.082839346662e-1 1.783948054049e-1 5.007613185559e-1 4.807208021632e-2 3.452628529994e-2 2.727141545507e-3 3.379189864691e-2 4.630734785695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997733960959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798421190712e-1 5.176674157327e-1 4.463861842631e-1 7.662472291486e-1 4.485296036157e-1 5.055996727839e-1 1.710557721792e-1 4.999480832727e-1 4.831178538116e-2 3.378278993604e-2 1.962078583709e-3 3.196611820163e-2 4.643510878899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000965292444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758442874080e-1 5.195173280785e-1 4.517146653459e-1 7.571244709428e-1 4.451258162770e-1 4.951062015218e-1 1.818513548577e-1 5.071178198165e-1 4.623948344087e-2 3.569515216811e-2 3.137464422022e-3 3.436596763410e-2 4.812528053031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002382876303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840161664762e-1 5.149312132047e-1 4.465615163356e-1 7.615853619246e-1 4.535440250531e-1 4.978812273380e-1 1.747529473245e-1 5.025542930372e-1 4.644887689378e-2 3.367697697017e-2 2.666322835903e-3 3.602670419087e-2 4.773724471819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994108115072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756826424668e-1 5.198447177030e-1 4.418961229887e-1 7.502159088589e-1 4.390093273896e-1 5.109506621718e-1 1.807747132471e-1 5.078232098392e-1 4.857914056154e-2 3.453686960810e-2 2.383387508407e-3 3.576369634140e-2 4.664771638738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016207565578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943961791066e-1 5.091814254533e-1 4.389740158810e-1 7.559476561407e-1 4.742294149473e-1 5.136360739500e-1 1.885819865731e-1 4.790168336637e-1 4.800171366429e-2 3.435616609848e-2 5.939723668824e-3 2.685377742012e-2 4.709259901059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984162700233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875573513359e-1 5.873594029017e-1 3.854520626962e-1 5.797879470388e-1 3.963306978869e-1 5.488314159927e-1 2.980332804119e-1 5.179454722965e-1 5.059091540558e-2 6.139429889994e-2 6.263595122344e-2 5.460059224285e-2 5.364331190066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017174232874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902627468009e-1 5.112132649370e-1 4.738184486092e-1 7.562434144980e-1 4.458784691745e-1 4.719134151243e-1 1.875791481000e-1 5.155030686989e-1 4.589527801987e-2 2.529727715387e-2 6.325447406458e-3 3.876781373599e-2 4.847644061487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015401357588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898201226512e-1 5.130555922590e-1 4.738426965208e-1 7.629233085628e-1 4.353451310504e-1 4.734914801493e-1 1.760519756327e-1 5.253374788644e-1 4.661298504387e-2 2.597827833244e-2 4.591746020735e-3 3.910396165113e-2 4.924660084976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980000826142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883211422923e-1 5.879520717664e-1 3.842858462264e-1 5.795609732794e-1 3.875897445175e-1 5.507993218327e-1 2.955853121717e-1 5.239384377860e-1 5.112006278582e-2 5.992118128041e-2 6.327340303847e-2 5.433077798165e-2 5.332255118263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015562989490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960078324400e-1 5.074332342696e-1 4.397876288775e-1 7.592401733881e-1 4.725738018641e-1 5.114447284792e-1 1.876271068340e-1 4.806272991768e-1 4.718857014518e-2 3.370308768239e-2 5.981076079659e-3 2.680299269291e-2 4.714545756031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011905252686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904944518451e-1 5.096162030644e-1 4.553894277900e-1 7.606884292730e-1 4.486204658707e-1 5.050119464574e-1 1.854493512151e-1 4.941182369125e-1 4.897539485472e-2 3.185184034878e-2 6.131069394577e-3 2.923966030284e-2 4.631877535732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995543405811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752976300539e-1 5.204623320708e-1 4.361746556717e-1 7.528571844620e-1 4.524317459167e-1 5.087447144529e-1 1.767584287533e-1 5.073283075760e-1 4.630359361719e-2 3.403509360743e-2 2.292401235873e-3 3.386866281891e-2 4.898865557382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996069938344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745132979080e-1 5.198643764019e-1 4.355154014188e-1 7.559329413320e-1 4.547914090059e-1 5.091064157996e-1 1.777155041153e-1 5.041857941414e-1 4.610715817519e-2 3.407533920310e-2 2.675033255803e-3 3.298483676499e-2 4.860243082222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016371635428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984367659126e-1 5.083780611606e-1 4.634155966074e-1 7.554880377122e-1 4.505319783242e-1 5.088251750879e-1 1.807232256121e-1 4.872218514879e-1 5.002954692938e-2 3.462754265561e-2 4.822262396818e-3 2.816127297392e-2 4.571031856783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037444640608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.094724161561e-1 5.051920101638e-1 4.685965713300e-1 7.639690992797e-1 4.956458163087e-1 4.997656602356e-1 1.794278483434e-1 4.540269843359e-1 4.925323782607e-2 3.010424794311e-2 1.125021386850e-2 2.477762258132e-2 4.596291223534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977398102313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892133102330e-1 5.890802789283e-1 3.908159195978e-1 5.656739128887e-1 3.990507969996e-1 5.198565640960e-1 2.884126425712e-1 5.556932790728e-1 5.281806811469e-2 5.053959875001e-2 6.486376672850e-2 6.264107365614e-2 4.873889067598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995251050203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943197468879e-1 5.860198402406e-1 3.913209296477e-1 5.865480820405e-1 3.987966817903e-1 5.115069932235e-1 2.937733292831e-1 5.482747388328e-1 5.726849871672e-2 5.925763480139e-2 5.802035869045e-2 6.150086428268e-2 4.864335176544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024771522586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995984200581e-1 5.074004675207e-1 4.636126825462e-1 7.548297599399e-1 4.572624439754e-1 5.033321869171e-1 1.829079172302e-1 4.904372464836e-1 4.959273461040e-2 3.388377257778e-2 4.742596889119e-3 2.988917763354e-2 4.728211620409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991455545347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979502024176e-1 5.810997013862e-1 3.962627623258e-1 5.991914719249e-1 3.801741288640e-1 5.387609934301e-1 2.949994648721e-1 5.221753460319e-1 5.242443863639e-2 5.760362861829e-2 5.687190235599e-2 5.906303964890e-2 5.487846483486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975583349161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883432939497e-1 5.890292530894e-1 3.873182276777e-1 5.510798440756e-1 4.158255195457e-1 5.445636516358e-1 3.040589496906e-1 5.121215274074e-1 4.707541377007e-2 6.263827764218e-2 6.876388395240e-2 5.177170937380e-2 5.299379735048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021171241412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994266265565e-1 5.054079887706e-1 4.703838395981e-1 7.612450643266e-1 4.512102303470e-1 4.740360621822e-1 1.847524590382e-1 5.114494333984e-1 4.604733490026e-2 2.627612378256e-2 6.102916415324e-3 3.577309706644e-2 4.906006502955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994099772762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765114684705e-1 5.185135423975e-1 4.553886953673e-1 7.521350144282e-1 4.418814063632e-1 4.955084205934e-1 1.824847279002e-1 5.065220760056e-1 4.770431317690e-2 3.089061980233e-2 3.644484938305e-3 3.633691265818e-2 4.657809065989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979414841899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865506694009e-1 5.907782498773e-1 3.828813399413e-1 5.652859055275e-1 4.137180399845e-1 5.485474720835e-1 2.915636514176e-1 5.201322568002e-1 4.721145036739e-2 6.157698493707e-2 6.607781191181e-2 5.085603733905e-2 5.423497231113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996079096018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018599288141e-1 5.806452282888e-1 4.014107054536e-1 5.941545341996e-1 3.922268696752e-1 5.331072673162e-1 2.938150503947e-1 5.176993509315e-1 5.134298626207e-2 5.758601862876e-2 5.938728854598e-2 5.864123607021e-2 5.420263143708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018245404850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029574368391e-1 5.035507735336e-1 4.956385880389e-1 7.521590395264e-1 4.504010789431e-1 4.485731146015e-1 1.919677849646e-1 5.127447543525e-1 4.504059341742e-2 2.415627598526e-2 8.230469668863e-3 3.550175418548e-2 4.732374079287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995977408715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844486893127e-1 5.160259402743e-1 4.497054196444e-1 7.540451757176e-1 4.484481699860e-1 4.966632782774e-1 1.785956903400e-1 5.048739757727e-1 4.692026395674e-2 3.198042937492e-2 3.509726642920e-3 3.363257273278e-2 4.712807668228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976305233854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835444371858e-1 5.918283147110e-1 3.964292439268e-1 5.634958387667e-1 3.933996984446e-1 5.424371799249e-1 2.979000422510e-1 5.272770024949e-1 4.815554524768e-2 5.912472001435e-2 6.662065014535e-2 5.338928633915e-2 5.270327440199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028746767760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011717017168e-1 5.092488041608e-1 4.407371962089e-1 7.651854320319e-1 5.077617746280e-1 5.145622002613e-1 1.784533985151e-1 4.516456732098e-1 4.843183634804e-2 3.136575347884e-2 1.048886301071e-2 2.359919144621e-2 4.609494274361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994081961193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771732324283e-1 5.180226985497e-1 4.549842686503e-1 7.423603075407e-1 4.385848574339e-1 5.056445026922e-1 1.896783818705e-1 5.007680296547e-1 4.963197290296e-2 3.551781423680e-2 3.516337058019e-3 3.281174702382e-2 4.538781115123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990747080234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776787537400e-1 5.192678347694e-1 4.498596317602e-1 7.520776732731e-1 4.436969601858e-1 5.016349194039e-1 1.777289771554e-1 5.051636811996e-1 4.758898771215e-2 3.302347525541e-2 3.214266542644e-3 3.326425155266e-2 4.654766768409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034290599659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148292297627e-1 4.986137242700e-1 4.646470822896e-1 7.528895156703e-1 4.788009720427e-1 4.980066330058e-1 1.969173346021e-1 4.691641927365e-1 4.849700033910e-2 2.803169969196e-2 1.157160040348e-2 2.712574054632e-2 4.519587429870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984203042309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.814553241274e-1 5.892403670738e-1 3.942155589591e-1 5.803794280374e-1 3.915064323877e-1 5.383061181987e-1 3.042911059038e-1 5.163972774468e-1 5.069932857961e-2 6.170269025279e-2 6.059712064280e-2 5.952924537503e-2 5.588304532444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020984876818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026236869024e-1 5.044666376579e-1 4.766477542630e-1 7.532058689651e-1 4.547163514919e-1 4.673782790983e-1 1.900428544152e-1 5.094715471297e-1 4.571756162060e-2 2.586052976599e-2 6.856815630453e-3 3.557067160995e-2 4.842631826704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018733771605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962606728469e-1 5.065429860058e-1 4.677823381036e-1 7.543983166057e-1 4.487209967332e-1 4.921330773735e-1 1.948846272759e-1 4.953143114242e-1 4.820540553029e-2 3.073029252400e-2 6.756355735163e-3 3.116451326522e-2 4.583987818124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011543365190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909467316152e-1 5.099568235579e-1 4.584884986476e-1 7.542745925886e-1 4.479644516049e-1 4.972081718262e-1 1.937038988247e-1 4.954775026522e-1 4.807257933618e-2 3.110492977496e-2 6.955706294658e-3 3.112732331869e-2 4.626215514852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990486747746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938925156679e-1 5.824924189664e-1 3.918840455605e-1 5.911018435050e-1 3.952754648411e-1 4.835062666480e-1 2.967459877457e-1 5.677578531795e-1 5.443202616255e-2 5.231780809076e-2 6.373994274724e-2 6.531476719056e-2 5.202580744100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992086789354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.040904005915e-1 5.784526927947e-1 3.998951192571e-1 5.916063690446e-1 4.038471633413e-1 4.765114565091e-1 2.971796669709e-1 5.564139526602e-1 5.431970699000e-2 5.140133598131e-2 6.374629501849e-2 6.412731784535e-2 5.049531234913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009122677158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889226743623e-1 5.117555383625e-1 4.564139883402e-1 7.511901399807e-1 4.437118473383e-1 5.019235285653e-1 1.943490756890e-1 4.961116657580e-1 4.888560807631e-2 3.273997622498e-2 6.262787493946e-3 3.083308529659e-2 4.602276166946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016337630325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913837396328e-1 5.109795769337e-1 4.651245552109e-1 7.605431346469e-1 4.440207884455e-1 4.807032428160e-1 1.819167783161e-1 5.195075961983e-1 4.643038957286e-2 2.635543360572e-2 4.786733468203e-3 3.572043516690e-2 4.886522631129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998658864090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763526781214e-1 5.201148236350e-1 4.330625309226e-1 7.566249673969e-1 4.478460707584e-1 5.113917568524e-1 1.784808188055e-1 5.071691056105e-1 4.724087364761e-2 3.418404106237e-2 2.366559664492e-3 3.534669356570e-2 4.847794404709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994458379138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756345124089e-1 5.205434449462e-1 4.450505254657e-1 7.517805222298e-1 4.423639427222e-1 5.013770834230e-1 1.808259675506e-1 5.096561141580e-1 4.668279409638e-2 3.372660705944e-2 3.263588525791e-3 3.509263998825e-2 4.846063656388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016089466741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918711396276e-1 5.097808498945e-1 4.636037320801e-1 7.604731231849e-1 4.431680667702e-1 4.815986680984e-1 1.826586562761e-1 5.204687109082e-1 4.621371453694e-2 2.668261549161e-2 4.611015705976e-3 3.587196736393e-2 4.908720680245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994840759876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751363409900e-1 5.208336632347e-1 4.449677348650e-1 7.529717513734e-1 4.423646836372e-1 5.092698128101e-1 1.773614582304e-1 5.067776044712e-1 4.830417410984e-2 3.423122809258e-2 2.250354146328e-3 3.337392478613e-2 4.699802912925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992736379862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762633841531e-1 5.198805042138e-1 4.450195888527e-1 7.526327485204e-1 4.374723442618e-1 5.044304324414e-1 1.777976985461e-1 5.142838463682e-1 4.767336215724e-2 3.323004056880e-2 2.405487009532e-3 3.410719377812e-2 4.753974899058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997171912373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764974185787e-1 5.185848816869e-1 4.460607732695e-1 7.604822087618e-1 4.413859547779e-1 5.041516960430e-1 1.755020804106e-1 5.097013477085e-1 4.705485964197e-2 3.310590105618e-2 1.910095021962e-3 3.513180161915e-2 4.760289379649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997752977087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793205071693e-1 5.179038491079e-1 4.442093920472e-1 7.618459209390e-1 4.433054772491e-1 5.069760911968e-1 1.722375391207e-1 5.084178382792e-1 4.692856452702e-2 3.287980611677e-2 1.652722177579e-3 3.432699467923e-2 4.774827447708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021003775785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971260852272e-1 5.073644469995e-1 4.663854694280e-1 7.623752194496e-1 4.516670151427e-1 5.030745705059e-1 1.798627304875e-1 4.886498404863e-1 5.004579352802e-2 3.480663156546e-2 5.013802352781e-3 2.866180405198e-2 4.597036656038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992628917582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753806197012e-1 5.194796933517e-1 4.359468118497e-1 7.536815184647e-1 4.529463634448e-1 5.113208089113e-1 1.803429082428e-1 4.985172900923e-1 4.725990742334e-2 3.568168891373e-2 2.890279110065e-3 3.179549100272e-2 4.738553707404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018063572002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955116657995e-1 5.073313543996e-1 4.544329484026e-1 7.485270853614e-1 4.767258653495e-1 5.068522566207e-1 1.939821616462e-1 4.729512653642e-1 4.746183487150e-2 3.224933791458e-2 7.484534404283e-3 2.839892010428e-2 4.615434176404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997029527586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981606858261e-1 5.815510609149e-1 3.948220820976e-1 6.006116816750e-1 3.892387629900e-1 5.099848790130e-1 2.945322982310e-1 5.462864808190e-1 5.867537456116e-2 6.213523725242e-2 5.552606232480e-2 5.581752886223e-2 4.968739301900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018534913348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921630962013e-1 5.124850597760e-1 4.691329292530e-1 7.511906911114e-1 4.682362983652e-1 4.956309098465e-1 1.877456349485e-1 4.797273281356e-1 4.805524769766e-2 3.333812953228e-2 7.164045552051e-3 2.701337142435e-2 4.665217150376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984235801302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925861769940e-1 5.867392194725e-1 4.153144049784e-1 5.617787575491e-1 3.896484082117e-1 5.031773381052e-1 2.977749326672e-1 5.553868579829e-1 5.231151367001e-2 4.890365105557e-2 6.872076962644e-2 6.524243350651e-2 4.665133748252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995215912595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011586777336e-1 5.797456697634e-1 3.960688161626e-1 6.040455824874e-1 3.895239615209e-1 5.095103840849e-1 2.905243037258e-1 5.450522262976e-1 5.842626114505e-2 6.179648287286e-2 5.477139477991e-2 5.518503213951e-2 4.940711988116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017108703377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972238102508e-1 5.061062260841e-1 4.563809379838e-1 7.504129640521e-1 4.810348364896e-1 5.055338709403e-1 1.928806910397e-1 4.664903161762e-1 4.740114220631e-2 3.289701300984e-2 7.767320964659e-3 2.751035195703e-2 4.546922222299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993626067459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825826698728e-1 5.168932481681e-1 4.495891327905e-1 7.596456730403e-1 4.438075613201e-1 5.017880413555e-1 1.723626267651e-1 5.061094358913e-1 4.736505521923e-2 3.181136267325e-2 2.308372597571e-3 3.226451167286e-2 4.709837609226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991798410108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770573261452e-1 5.190525525851e-1 4.372409661124e-1 7.506219531224e-1 4.484779561262e-1 5.083463151763e-1 1.820306322641e-1 5.049253548038e-1 4.610942937753e-2 3.303538903389e-2 2.969973418442e-3 3.318954878436e-2 4.874101315804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995086528634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788519138891e-1 5.190417100903e-1 4.399687415908e-1 7.499266991475e-1 4.537971642460e-1 5.059685651151e-1 1.803240422805e-1 5.029408692589e-1 4.581740184515e-2 3.339093196441e-2 3.434477497564e-3 3.303332351433e-2 4.859068819442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994488203602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765311457545e-1 5.191571289452e-1 4.483630737219e-1 7.543615080844e-1 4.392273951282e-1 5.079361008651e-1 1.778821775103e-1 5.061891219603e-1 4.828624970138e-2 3.364113482144e-2 2.621377731675e-3 3.351203722266e-2 4.677975215466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994044346445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817718771471e-1 5.169581937507e-1 4.474197442813e-1 7.598253055376e-1 4.456872112735e-1 5.000144788459e-1 1.728176885863e-1 5.078175612109e-1 4.655040662478e-2 3.251329169002e-2 2.124788871926e-3 3.266617194251e-2 4.787762668282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995972667279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809884689952e-1 5.173737670714e-1 4.443308818846e-1 7.601514864009e-1 4.483443015029e-1 5.076312217456e-1 1.728251033139e-1 5.033581619547e-1 4.746044160756e-2 3.233194541811e-2 1.779487822893e-3 3.219441943957e-2 4.720298012195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995209258579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795011718297e-1 5.175147602423e-1 4.495079301047e-1 7.547439836131e-1 4.469511021818e-1 5.023895500349e-1 1.794451034632e-1 5.017103808337e-1 4.771938107963e-2 3.252694190012e-2 2.984544140449e-3 3.363400082132e-2 4.658040833425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019194966221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009783809961e-1 5.057159456254e-1 4.802846772500e-1 7.532581260019e-1 4.497859333821e-1 4.650130234709e-1 1.873219437565e-1 5.146983201739e-1 4.543654244265e-2 2.504421094364e-2 6.425509776585e-3 3.655599405806e-2 4.867635834299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996566870856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792458747142e-1 5.183679926648e-1 4.443316107133e-1 7.562480704904e-1 4.483787328831e-1 5.057860689257e-1 1.770339189765e-1 5.026322862155e-1 4.816924563216e-2 3.352797301559e-2 2.590894506981e-3 3.359804939302e-2 4.665615272449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995309882083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803163900168e-1 5.173372191252e-1 4.504643944430e-1 7.561417729719e-1 4.421429799121e-1 5.021367187112e-1 1.778133113057e-1 5.048543091947e-1 4.798308865923e-2 3.345281013645e-2 2.884347228385e-3 3.314283893925e-2 4.663970143953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019278848462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994307007948e-1 5.067419167604e-1 4.533600588610e-1 7.539690185174e-1 4.777966039426e-1 5.003182636054e-1 1.873982443906e-1 4.783754494127e-1 4.715649330227e-2 3.284937667839e-2 6.404260455509e-3 2.855176004051e-2 4.692670170010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994338610004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930605782227e-1 5.855864677979e-1 3.898289966066e-1 5.905438411620e-1 4.058125378357e-1 5.372681585813e-1 2.933290815414e-1 5.147964275436e-1 4.953858584496e-2 6.324647659453e-2 5.723274058798e-2 5.748218251610e-2 5.661253516950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997721416901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735972726811e-1 5.208707364820e-1 4.487318154399e-1 7.568838276385e-1 4.411599880253e-1 5.008415553354e-1 1.810577675539e-1 5.076543641248e-1 4.779598032532e-2 3.436056313216e-2 2.260882957057e-3 3.524399671805e-2 4.726266648696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008346671643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870084876530e-1 5.146734972133e-1 4.746516682352e-1 7.526261812688e-1 4.423283628308e-1 4.678067665469e-1 1.859414826638e-1 5.217242128592e-1 4.574252245766e-2 2.482234455065e-2 6.425342653169e-3 3.567110170257e-2 4.892470100834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973751238859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912511975455e-1 5.897387485355e-1 3.975329656011e-1 5.703202858237e-1 3.847666503820e-1 5.466520895998e-1 2.850461031531e-1 5.301295919443e-1 5.013226788739e-2 5.570863012108e-2 6.536605479576e-2 5.657670303145e-2 5.052995043827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037275923186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.174355503709e-1 4.966469699811e-1 4.768323903230e-1 7.732980023411e-1 4.709547234432e-1 4.664600218360e-1 1.802322505908e-1 4.957042430692e-1 4.602820522217e-2 2.648408605606e-2 9.129645661667e-3 2.951121315345e-2 4.855862113740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021999740391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913961619839e-1 5.109299860363e-1 4.464281207532e-1 7.681124771043e-1 4.698741079244e-1 5.039128734534e-1 1.770117731741e-1 4.879850808941e-1 4.761929053813e-2 3.708142283300e-2 4.872116334793e-3 2.887400377257e-2 4.790232558897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005238041837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831039512842e-1 5.141321053807e-1 4.432811955338e-1 7.726089843842e-1 4.530679086598e-1 5.010677362942e-1 1.724956210468e-1 4.996422661741e-1 4.644898000177e-2 3.429586476291e-2 1.727438398182e-3 3.568500324336e-2 4.768098667252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000778557989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772623540039e-1 5.177030916704e-1 4.478515856255e-1 7.511888397952e-1 4.516705948642e-1 4.986348243569e-1 1.842437908503e-1 5.037217803280e-1 4.676431899793e-2 3.493044721785e-2 2.926336043524e-3 3.620097348037e-2 4.767962075512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993106120303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762481538315e-1 5.201093459698e-1 4.459740109313e-1 7.505747881373e-1 4.415939882839e-1 5.097403984552e-1 1.800949168108e-1 5.026694784829e-1 4.915981861651e-2 3.380698154317e-2 2.455103766057e-3 3.448606284365e-2 4.619307263112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983520240811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892296282671e-1 5.865961953981e-1 3.858326658853e-1 5.916920940800e-1 3.895612132495e-1 5.471137385376e-1 2.887103278112e-1 5.227943110707e-1 5.048587121214e-2 6.128472397263e-2 5.888883039842e-2 5.647187574024e-2 5.485876518803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980858576469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936601565363e-1 5.865875041000e-1 3.882044670880e-1 5.804416033814e-1 3.944801735436e-1 5.484411786118e-1 2.886720219639e-1 5.199464539338e-1 5.041106105816e-2 5.898854830945e-2 6.407436958834e-2 5.523147967461e-2 5.171955867997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013997563819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910622115963e-1 5.120800532046e-1 4.708192437346e-1 7.613715141702e-1 4.434869703665e-1 4.720658982447e-1 1.809269840050e-1 5.209348825283e-1 4.625014719911e-2 2.548540332250e-2 5.233364607459e-3 3.533479107496e-2 4.894609976466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996926289982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774832062326e-1 5.185162729384e-1 4.469967284886e-1 7.535336570728e-1 4.447695502576e-1 5.058116821636e-1 1.793314947026e-1 5.059016307902e-1 4.797581808171e-2 3.335457373495e-2 2.452494148374e-3 3.406245813945e-2 4.673672323122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997662968934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801508269590e-1 5.177109201406e-1 4.416104670019e-1 7.598608048156e-1 4.448694474858e-1 5.080213018151e-1 1.748065624960e-1 5.072383386170e-1 4.725852796373e-2 3.306367062320e-2 1.862371482732e-3 3.329067738848e-2 4.791905214492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012257530602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919385638118e-1 5.106889248059e-1 4.409593087267e-1 7.555681171591e-1 4.706966209550e-1 5.135774339034e-1 1.830238535551e-1 4.844756104573e-1 4.788718034477e-2 3.341166476264e-2 5.157770957592e-3 2.782987002987e-2 4.704261113285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995304959907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779372833361e-1 5.189949947293e-1 4.486638179556e-1 7.543923061622e-1 4.407341613057e-1 5.080573303985e-1 1.769209209175e-1 5.050034520472e-1 4.845174583222e-2 3.366468636115e-2 2.561154519782e-3 3.338822923122e-2 4.653487711003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993392144839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811043288496e-1 5.179534488224e-1 4.414670786089e-1 7.519713494718e-1 4.497910381073e-1 5.032768214783e-1 1.781622007141e-1 5.058470423091e-1 4.561870826364e-2 3.301415058485e-2 3.121205814769e-3 3.316501794450e-2 4.889975386954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980551138572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951805867110e-1 5.847290694649e-1 4.234747420049e-1 5.625491552490e-1 3.920078572152e-1 4.965796290993e-1 2.939816350682e-1 5.539612064042e-1 5.158506108539e-2 4.690766591681e-2 6.920088550104e-2 6.368282882833e-2 4.671081602404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016619853003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965880921972e-1 5.094567916593e-1 4.636687541025e-1 7.535034063946e-1 4.670499752689e-1 4.990701610566e-1 1.850039018530e-1 4.811976009525e-1 4.745850359167e-2 3.198509144608e-2 6.906456681462e-3 2.815122813363e-2 4.657988966509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997732663320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763802440077e-1 5.194714059424e-1 4.445970224468e-1 7.599148191232e-1 4.438511376929e-1 5.061076450541e-1 1.749074461794e-1 5.083619578894e-1 4.756093793722e-2 3.450570143532e-2 1.726606935964e-3 3.269795649387e-2 4.764978218217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001899502688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790233563140e-1 5.165016312998e-1 4.487749683361e-1 7.631770499473e-1 4.420109911564e-1 5.061965156814e-1 1.774521634815e-1 5.038256677968e-1 4.833916708783e-2 3.552275682982e-2 2.152028911715e-3 3.277371750592e-2 4.614948833927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996577692008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760621532663e-1 5.191285997263e-1 4.370717844239e-1 7.535927787461e-1 4.513872457399e-1 5.132567729676e-1 1.801561668795e-1 4.996555494474e-1 4.784961831687e-2 3.613846956853e-2 2.692717619064e-3 3.253168179089e-2 4.705415351614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017792670657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972414060506e-1 5.063614775550e-1 4.638795506449e-1 7.678249188968e-1 4.512052010587e-1 5.031355540538e-1 1.787206887913e-1 4.864324919851e-1 4.955890618737e-2 3.351975234560e-2 5.545816798426e-3 2.896898091465e-2 4.539792537439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002627821324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824226742128e-1 5.161918662263e-1 4.513000259350e-1 7.617880211279e-1 4.407632899370e-1 5.077806305728e-1 1.735902592881e-1 5.027442227863e-1 4.936086092401e-2 3.657796477257e-2 1.885883512353e-3 3.282656846409e-2 4.539555356472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997936695640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749545633916e-1 5.200910932871e-1 4.450775760527e-1 7.587731930126e-1 4.472469347608e-1 5.042355609583e-1 1.745362108266e-1 5.074811404649e-1 4.722829123531e-2 3.598698536914e-2 1.816965447830e-3 3.274933662434e-2 4.775884420848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013938897533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920307418658e-1 5.105950763949e-1 4.432577242539e-1 7.528429153992e-1 4.744851116897e-1 5.114180540111e-1 1.857612906772e-1 4.811857693829e-1 4.776516998236e-2 3.378784563559e-2 6.059119597944e-3 2.764107520093e-2 4.710900344136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998066638759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790465742723e-1 5.179641961650e-1 4.388166240696e-1 7.592669415282e-1 4.457038881791e-1 5.090118888233e-1 1.757321001094e-1 5.082053186417e-1 4.686000084715e-2 3.374738839832e-2 1.817417960809e-3 3.362773355737e-2 4.826656620622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997955005056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795975152860e-1 5.173519821670e-1 4.415105307860e-1 7.614146790963e-1 4.470618861438e-1 5.067550471012e-1 1.737143007363e-1 5.072930569929e-1 4.701312051524e-2 3.351509923568e-2 1.752913845568e-3 3.324511130040e-2 4.772976184944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998539178010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796537147041e-1 5.174819407675e-1 4.432208531583e-1 7.586943265909e-1 4.415582006046e-1 5.078948646157e-1 1.768894614225e-1 5.091499360344e-1 4.794647453352e-2 3.273993351871e-2 2.031690104840e-3 3.415504402311e-2 4.712273793199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988265457104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921361594079e-1 5.856383401966e-1 4.020652396656e-1 5.905664100176e-1 3.866534255108e-1 5.358544005036e-1 2.913672130800e-1 5.211677722245e-1 5.092080918049e-2 5.913107971571e-2 5.930847642212e-2 5.966159127345e-2 5.379453990577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972967379256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919579553229e-1 5.862836624096e-1 3.835650260123e-1 5.765290327472e-1 4.022073736813e-1 5.495177967138e-1 2.868773242576e-1 5.205533840777e-1 4.829025759599e-2 6.026126727081e-2 6.333538310818e-2 5.103830278450e-2 5.255061327399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015990206551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932323252703e-1 5.090215775266e-1 4.634849714018e-1 7.648401537085e-1 4.476058281869e-1 4.793935359719e-1 1.793648492395e-1 5.177042517608e-1 4.647983975644e-2 2.668247924922e-2 4.561290400687e-3 3.444491737609e-2 4.917418670220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995716889691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733830850690e-1 5.207119544836e-1 4.488945198618e-1 7.520855316189e-1 4.408395356374e-1 5.029466921686e-1 1.799794938538e-1 5.097946300849e-1 4.776382608406e-2 3.531258614222e-2 2.259920303433e-3 3.466026135525e-2 4.708485302824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023066065775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001669089897e-1 5.059039675940e-1 4.594228478512e-1 7.657887016573e-1 4.572173770127e-1 4.816829417366e-1 1.763770309167e-1 5.124832878144e-1 4.627689062387e-2 2.716834314373e-2 3.383501174683e-3 3.690691433840e-2 5.028735292227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015159675675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962827142818e-1 5.086580942505e-1 4.401033151762e-1 7.603631122311e-1 4.686747754192e-1 5.134608606339e-1 1.789238195172e-1 4.859312031794e-1 4.873588029914e-2 3.365854830248e-2 3.921010407022e-3 2.932810773260e-2 4.711823424440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997825407738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772514732645e-1 5.183516405121e-1 4.490970004839e-1 7.606764308215e-1 4.387428314424e-1 5.060255743433e-1 1.777458322790e-1 5.058392353518e-1 4.844442256876e-2 3.407778016633e-2 2.361906778542e-3 3.297322012473e-2 4.623805960122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998593997722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781085022161e-1 5.183654592825e-1 4.408872931196e-1 7.619182340325e-1 4.492033088950e-1 5.049124906317e-1 1.729872274090e-1 5.081860067500e-1 4.670599619228e-2 3.453795372778e-2 1.765971749146e-3 3.277200863073e-2 4.824354508599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984870989968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885833458423e-1 5.859492737247e-1 4.033458178247e-1 5.875813169317e-1 3.871082963827e-1 5.329613598591e-1 2.962281978439e-1 5.194156836965e-1 5.108650283683e-2 5.956658517744e-2 5.986926974548e-2 5.928962237362e-2 5.388571772912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012682411067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950527868441e-1 5.089332515781e-1 4.487900737078e-1 7.534967146747e-1 4.660572754929e-1 5.049678939616e-1 1.838643738344e-1 4.887921006945e-1 4.752775432992e-2 3.278557307951e-2 5.136407534854e-3 2.969129963057e-2 4.758690570408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992748326373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755590746436e-1 5.202967366243e-1 4.416119829703e-1 7.519684298049e-1 4.436927447984e-1 5.090763261388e-1 1.801674316970e-1 5.068171425487e-1 4.804038013448e-2 3.316178220295e-2 2.640006460385e-3 3.279117597633e-2 4.692511237300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992632076703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761115554610e-1 5.191163937178e-1 4.492623171930e-1 7.533436523726e-1 4.370665308499e-1 5.022948138444e-1 1.806089824684e-1 5.116423340454e-1 4.785872288715e-2 3.232444384774e-2 2.767245641997e-3 3.343606453065e-2 4.679901984292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016412613784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961031421815e-1 5.082564230564e-1 4.451077865311e-1 7.521332517037e-1 4.764853071855e-1 5.090854039387e-1 1.879636859962e-1 4.797292892713e-1 4.739955261114e-2 3.353588739091e-2 6.630817666213e-3 2.697600875464e-2 4.700605749622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978911015502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880386466185e-1 5.869066461568e-1 3.837916890210e-1 5.723154788370e-1 4.052028573837e-1 5.484379204760e-1 2.970306803578e-1 5.168050250108e-1 4.871610051404e-2 6.131295691052e-2 6.573527442244e-2 5.251405831825e-2 5.210368147545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015239506975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927463059496e-1 5.102751440016e-1 4.665293975617e-1 7.583877651529e-1 4.453844156984e-1 4.794867452012e-1 1.805421679701e-1 5.197351434328e-1 4.651641275038e-2 2.624013630088e-2 4.925111932235e-3 3.562215877184e-2 4.884860225184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997645931276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771748703108e-1 5.191733429610e-1 4.436218689975e-1 7.552730707779e-1 4.405509911766e-1 5.075042506263e-1 1.800148534673e-1 5.076982274234e-1 4.823376434090e-2 3.357192360955e-2 2.508579764396e-3 3.510092503962e-2 4.721926278029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994300656719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777805474906e-1 5.189551074538e-1 4.442887562530e-1 7.588125948098e-1 4.440941545934e-1 5.086957169000e-1 1.733344155161e-1 5.066843948061e-1 4.760598687351e-2 3.238934533659e-2 1.823432088659e-3 3.264360082103e-2 4.719260377657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998446538355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824220374959e-1 5.162116767193e-1 4.472666789282e-1 7.598857031667e-1 4.444964271391e-1 5.017768660188e-1 1.762153957734e-1 5.067440322205e-1 4.684736167480e-2 3.272524430409e-2 2.489503679005e-3 3.354741629869e-2 4.781819493706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999761576330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819068273680e-1 5.161215796027e-1 4.549519592196e-1 7.575636562935e-1 4.422106093314e-1 4.956521389591e-1 1.774885665662e-1 5.083649977113e-1 4.728020008410e-2 3.279265538399e-2 3.066193214943e-3 3.515222288903e-2 4.720996970582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018658984172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958174218958e-1 5.078676427725e-1 4.790842426607e-1 7.549268820446e-1 4.461898094155e-1 4.670695221352e-1 1.862439736303e-1 5.195097320986e-1 4.560107712220e-2 2.539616276101e-2 6.247320808735e-3 3.611297141281e-2 4.859222541422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994764528034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778150773983e-1 5.191288791443e-1 4.390715198452e-1 7.490293090823e-1 4.465991764019e-1 5.062889717821e-1 1.806355888112e-1 5.104906932705e-1 4.629111630323e-2 3.298052109514e-2 2.778979030562e-3 3.447260738773e-2 4.918208848159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994766912669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765649804687e-1 5.192752236028e-1 4.444073850732e-1 7.569596731943e-1 4.402992709696e-1 5.096197751064e-1 1.744739622121e-1 5.105192424358e-1 4.797838541427e-2 3.255871773355e-2 1.845737989561e-3 3.318142147543e-2 4.708313699301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998252224055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793589828063e-1 5.169784068468e-1 4.505297417132e-1 7.590059188838e-1 4.446146513210e-1 5.027517899299e-1 1.772626516105e-1 5.039382846142e-1 4.786660534976e-2 3.247583078276e-2 2.554636271404e-3 3.446060763861e-2 4.645411628701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997815986225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801695605891e-1 5.174488777708e-1 4.431743112757e-1 7.597898084744e-1 4.440696820768e-1 5.065965565043e-1 1.750328247977e-1 5.087696675154e-1 4.737520837189e-2 3.238780943005e-2 2.386034945217e-3 3.313534307997e-2 4.748030139339e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993110822567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206546633177e0 4.053771499381e-1 1.169724112565e0 1.137072158065e0 1.872628312337e0 1.451831814824e-1 7.711979988235e-2 -6.851714330201e-2 5.227142161410e-3 1.697420424010e-2 1.257533954740e-2 9.648510806113e-3 3.551421667893e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993411976278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213342407952e0 4.013067218629e-1 1.695812951434e0 1.131965274459e0 1.357019807248e0 -1.528023380916e-2 7.317518531127e-2 8.888435218306e-2 3.896408660065e-3 1.124973862897e-2 1.260758943303e-2 1.477385175914e-2 4.657921157355e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980295948402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196333342209e0 4.110749985114e-1 1.692239332271e0 1.127652767123e0 1.342472093400e0 -1.024125207337e-2 7.651226406400e-2 9.644090821646e-2 3.877732033719e-3 1.146374044849e-2 1.285854242535e-2 1.504152723411e-2 4.569952539722e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989698473916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200953445576e0 4.081441177229e-1 1.161955403415e0 1.142286229865e0 1.868126480680e0 1.467132730171e-1 7.900833336510e-2 -6.602757689376e-2 5.342856329990e-3 1.725106675084e-2 1.257138698648e-2 9.801380875930e-3 3.572076225249e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994618705308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225061946698e0 3.952527584875e-1 1.689427918581e0 1.139234590038e0 1.352119461452e0 -1.395522512452e-2 7.457444127003e-2 8.611971836231e-2 4.005958944963e-3 1.112131454332e-2 1.231242293924e-2 1.458960914835e-2 4.753789966934e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989718907305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209288805565e0 4.032661065228e-1 1.695142814318e0 1.127993154472e0 1.348481735612e0 -1.235282808394e-2 7.568975291495e-2 9.428538834864e-2 4.180835767729e-3 1.122062852431e-2 1.289853963875e-2 1.478781980634e-2 4.836153898299e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993431791839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224648771948e0 3.961805796753e-1 1.171080506973e0 1.138112160696e0 1.869031154812e0 1.399422669328e-1 7.477846993399e-2 -6.720890702647e-2 4.877455091222e-3 1.667773137806e-2 1.251211752591e-2 9.186945181714e-3 3.612538716802e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993238411862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217912214700e0 4.009710649772e-1 1.659408885247e0 1.124955392175e0 1.393069532120e0 -5.072111653820e-3 7.683897094393e-2 7.709270641537e-2 3.784415495542e-3 1.147764498548e-2 1.238027892225e-2 1.554035082638e-2 4.879066706350e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.958296217250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170787877389e0 4.254973143602e-1 1.136653430711e0 1.110658519537e0 1.844281365541e0 1.823093049823e-1 8.545517861725e-2 -4.841511567306e-2 5.331707490130e-3 1.728452563180e-2 1.485330124071e-2 9.489087082613e-3 4.109720340312e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985413885060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205455389018e0 4.073499786078e-1 1.661689061411e0 1.121751650108e0 1.378169369497e0 -3.112118020546e-3 8.049717209719e-2 8.482126920060e-2 3.932562373622e-3 1.162351046554e-2 1.260833859453e-2 1.572598397721e-2 4.901717730619e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978484696459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200571736588e0 4.100125517564e-1 1.682556661815e0 1.115914403784e0 1.362648274208e0 -7.429165025590e-3 7.781391209402e-2 8.883309094114e-2 3.737745226179e-3 1.146677313049e-2 1.263099578679e-2 1.526583066217e-2 4.461885491938e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977712215183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192840673860e0 4.132788519784e-1 1.699218463884e0 1.114633577852e0 1.337595153680e0 -9.677789932203e-3 7.886509797881e-2 1.024979435052e-1 4.065587117673e-3 1.136031941089e-2 1.319987719803e-2 1.507228432018e-2 4.762174330535e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970946777717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189820856975e0 4.157404662681e-1 1.682071321133e0 1.112519044824e0 1.343037188208e0 -5.298920986740e-3 8.048530847738e-2 1.038016906635e-1 4.129418112057e-3 1.151338474544e-2 1.316986545009e-2 1.518138834814e-2 4.775765500041e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970721763047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185934806180e0 4.173050801198e-1 1.681872463016e0 1.108654874801e0 1.347014154469e0 -3.560831983016e-3 8.078289195651e-2 1.039213451166e-1 4.048401766778e-3 1.144642068232e-2 1.342263480532e-2 1.508730181733e-2 4.792220300040e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001558269191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235036749255e0 3.902605685226e-1 1.693504299222e0 1.141110038774e0 1.360124908868e0 -1.677070246002e-2 7.215118810073e-2 7.986455449776e-2 3.845892242740e-3 1.104759311374e-2 1.217366091022e-2 1.451018124100e-2 4.699336903183e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986636184764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213147438839e0 4.016949954028e-1 1.166165460074e0 1.129313007356e0 1.858687621700e0 1.526166108606e-1 7.698636787555e-2 -6.031183884215e-2 5.231481154325e-3 1.665466512293e-2 1.331439943436e-2 9.172155309011e-3 3.963820477361e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990798984678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219499773083e0 3.984717642622e-1 1.181703049558e0 1.125943738650e0 1.860737345478e0 1.466256680797e-1 7.480101331235e-2 -6.455335431702e-2 5.131013227000e-3 1.642187676143e-2 1.301714135913e-2 9.201306653193e-3 3.798648571674e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967871556282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180745839781e0 4.198369012191e-1 1.674988241290e0 1.119502894132e0 1.336635690515e0 2.191272438170e-5 8.082947248472e-2 1.061262033847e-1 4.192049060241e-3 1.158239210637e-2 1.346272177908e-2 1.512292473569e-2 4.824313069733e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.461022046044e-2" y3="-2.486012673386e-2" z3="6.182946413495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187928401275e0" y3="6.849235150644e-1" z3="-1.368484583876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166230595225e0" y3="2.125626274964e0" z3="-2.710164741778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.860139250833e-2" y3="2.884748574474e0" z3="6.729058564012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515786602607e0" y3="-1.037483940815e-2" z3="1.169819083139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271249691917e0" y3="6.796133343889e-1" z3="-1.779968505680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276454834409e0" y3="2.185377823370e0" z3="-1.144588175162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511553272517e0" y3="2.866372890913e0" z3="2.105073879504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951394853417e0" y3="1.308080929235e-2" z3="1.114866370574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710377337030e0" y3="7.163460731786e-1" z3="8.429116493279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684295804298e0" y3="2.140033581322e0" z3="9.941734728731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904340083916e0" y3="2.886033205410e0" z3="-1.149720167383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374363893406e0" y3="-1.866455188315e-2" z3="1.549546405706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179052774771e0" y3="6.887258081300e-1" z3="-1.927037830162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200650400176e0" y3="2.137559991074e0" z3="-2.549831023944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399142381209e0" y3="2.874949807648e0" z3="9.167696471380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877862634125e0" y3="-1.855632629635e-2" z3="1.178352237454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637797663889e0" y3="6.829801464723e-1" z3="-1.915220997476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648644542988e0" y3="2.181482150057e0" z3="-6.901458528737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867912675060e0" y3="2.858402968323e0" z3="3.179389639984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229840804963e1" y3="-1.173243823483e-2" z3="2.159901081156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106305630004e1" y3="7.009779960169e-1" z3="2.067761874444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106649339513e1" y3="2.143758973090e0" z3="2.909517043153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227399583416e1" y3="2.866232324996e0" z3="2.957043599307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471810869095e1" y3="9.523924737801e-3" z3="6.676848462798e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351450472137e1" y3="6.887810314258e-1" z3="1.178516714425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348276958503e1" y3="2.141958160121e0" z3="-7.858753065352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475599011167e1" y3="2.895685767517e0" z3="-8.774336443270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724382234881e1" y3="-1.988997119229e-2" z3="-2.535024806714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594605344770e1" y3="7.403944185193e-1" z3="-2.979652746520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599726672055e1" y3="2.160007685659e0" z3="2.579731672756e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719342651516e1" y3="2.827170789738e0" z3="1.073165133594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969719983385e1" y3="1.413931532138e-2" z3="7.783815638235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846873035790e1" y3="7.324875860080e-1" z3="-1.040501919974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842271883874e1" y3="2.105558451980e0" z3="2.663137276496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964580537005e1" y3="2.861090267873e0" z3="-1.764105514627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341878636435e-2" y3="4.246916749281e0" z3="2.669494768270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234216912618e0" y3="4.959350318052e0" z3="2.762378847070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229097470059e0" y3="6.386633843561e0" z3="3.530025347632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.419767681223e-3" y3="7.093103991599e0" z3="3.730329799358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492803806311e0" y3="4.277410077668e0" z3="3.651373956602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252355635340e0" y3="4.979851704818e0" z3="3.822575913762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238817115055e0" y3="6.376978423417e0" z3="4.050612286629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470478722208e0" y3="7.115584217413e0" z3="3.318582245037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932980048733e0" y3="4.293432320192e0" z3="2.511590187073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714448700711e0" y3="4.986061140265e0" z3="3.854011693814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726693035750e0" y3="6.408097221221e0" z3="3.116405389191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925896320845e0" y3="7.078495998484e0" z3="8.153074184518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385679905476e0" y3="4.246137419833e0" z3="2.672816684136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148540063736e0" y3="4.970378795724e0" z3="2.699613294848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162313591946e0" y3="6.391812820779e0" z3="1.754416886538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385719777197e0" y3="7.059717396521e0" z3="6.039558161675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848340708546e0" y3="4.263144096310e0" z3="4.440807419075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615613073692e0" y3="4.962862309545e0" z3="3.726626194485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610213578841e0" y3="6.367152396544e0" z3="2.403484336855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846418878954e0" y3="7.061275127354e0" z3="1.791847347903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229151100115e1" y3="4.262706975281e0" z3="4.138941580557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107190988940e1" y3="4.977535393902e0" z3="4.880978717396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105390573784e1" y3="6.396701666856e0" z3="3.745528195066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229928320491e1" y3="7.121448242444e0" z3="3.247208886402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475120546305e1" y3="4.306553049983e0" z3="2.624103415088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353652893201e1" y3="4.991392914347e0" z3="3.900253633073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353330881195e1" y3="6.401857026416e0" z3="4.224941329617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476514008093e1" y3="7.100173454164e0" z3="3.470825294115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721710608211e1" y3="4.263136462702e0" z3="1.734560814901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598172806386e1" y3="4.987646790262e0" z3="2.440383550997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597050386886e1" y3="6.387952103400e0" z3="2.519235559559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717446052462e1" y3="7.118270431993e0" z3="-9.682579368855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967183375551e1" y3="4.271359921985e0" z3="1.678472591026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115409523e1" y3="4.939091757501e0" z3="1.741728989038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847070001774e1" y3="6.368019983003e0" z3="-9.059085636739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968683106235e1" y3="7.102555327413e0" z3="2.024502872971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.841560280085e-2" y3="8.487991429726e0" z3="2.291481385748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227353291218e0" y3="9.214690796362e0" z3="2.309689110986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227620923487e0" y3="1.064801739209e1" z3="2.091915415293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.550626782324e-2" y3="1.137272096093e1" z3="9.952617887296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448437346185e0" y3="8.481758713153e0" z3="1.684441740491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208103831539e0" y3="9.181146226389e0" z3="-6.975777537474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236868301891e0" y3="1.066248920751e1" z3="-1.568311831519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494840679117e0" y3="1.136159616664e1" z3="1.389377693785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901734831031e0" y3="8.480256054461e0" z3="-3.289134309327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640878806610e0" y3="9.231287577139e0" z3="-1.960139896425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693387186756e0" y3="1.066260910429e1" z3="1.086638813274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919279636874e0" y3="1.134504110110e1" z3="2.538771995607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414785096668e0" y3="8.492725103777e0" z3="-2.228998607384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157758732510e0" y3="9.257710437240e0" z3="-3.317130133103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154821592831e0" y3="1.065815175990e1" z3="1.049288328154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366266825636e0" y3="1.132774397158e1" z3="2.633818865048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833884107171e0" y3="8.478480748202e0" z3="-1.797932459005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621590926763e0" y3="9.234960533421e0" z3="6.780938509917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613602547384e0" y3="1.060429408598e1" z3="1.902363961395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858012751682e0" y3="1.132075480096e1" z3="2.336621546735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232012071997e1" y3="8.467775292484e0" z3="3.254758760625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111213815780e1" y3="9.222492927776e0" z3="-2.719915094301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108432953625e1" y3="1.065590620345e1" z3="4.956287952719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228717368125e1" y3="1.135449897263e1" z3="1.314130335784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479292287193e1" y3="8.502004213568e0" z3="1.268711639009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355997138172e1" y3="9.148761894597e0" z3="-2.131798996379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353839043006e1" y3="1.069735108102e1" z3="-2.099397688946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477805098296e1" y3="1.138221352107e1" z3="6.778386722991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721403293736e1" y3="8.549693300674e0" z3="1.433134636835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598655637450e1" y3="9.236696304643e0" z3="1.166568583696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598937642802e1" y3="1.066523097579e1" z3="7.351642277834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722679334116e1" y3="1.133638627124e1" z3="1.361268952726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966296923492e1" y3="8.506432256405e0" z3="2.235941500077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842777308614e1" y3="9.224864997256e0" z3="2.142181302839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843142764666e1" y3="1.064854060806e1" z3="2.518061694857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967510905684e1" y3="1.135569765385e1" z3="2.637478184457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.267830418204e-4" y3="1.275182911026e1" z3="7.546472063359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201381621061e0" y3="1.349123616583e1" z3="1.795521511717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217799488395e0" y3="1.489356293724e1" z3="4.992270059252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.736644478194e-3" y3="1.560896188768e1" z3="-3.439035367096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498785404932e0" y3="1.275592210414e1" z3="2.122402104127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267571995898e0" y3="1.343304355071e1" z3="-1.788509039150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285991060200e0" y3="1.489952858206e1" z3="-3.281978533618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496808375389e0" y3="1.561656321851e1" z3="6.484414101744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920442650955e0" y3="1.275837094288e1" z3="4.041071318151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696922832091e0" y3="1.346940043066e1" z3="3.247005790168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690543298497e0" y3="1.490327160953e1" z3="2.596597232728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920414980202e0" y3="1.560541018781e1" z3="2.879847249749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378860928242e0" y3="1.275114392571e1" z3="3.998564175942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155380985000e0" y3="1.346718562371e1" z3="4.248281347301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159235705369e0" y3="1.488224081458e1" z3="3.311691708106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382721008095e0" y3="1.555299347095e1" z3="1.732322391933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851261372587e0" y3="1.273187517780e1" z3="3.114149651736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604322619015e0" y3="1.345318326499e1" z3="3.323993377708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586895378759e0" y3="1.484960104747e1" z3="1.831611230582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813684132294e0" y3="1.556411792780e1" z3="-1.893180222842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229928565677e1" y3="1.274734491590e1" z3="3.275844268397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106968306306e1" y3="1.342095282762e1" z3="2.956193951478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109477677686e1" y3="1.482618210615e1" z3="-7.321244548580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233543576798e1" y3="1.556542227965e1" z3="5.528559383059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473500096725e1" y3="1.278014309630e1" z3="2.034059682507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353299991397e1" y3="1.347224744869e1" z3="2.978986408875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352625070581e1" y3="1.490488396842e1" z3="2.240238004140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477436451280e1" y3="1.563452427404e1" z3="2.477704874845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725400402363e1" y3="1.277421460891e1" z3="-7.996562811110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596589284694e1" y3="1.352414079231e1" z3="-3.537209723987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599850116574e1" y3="1.494649367540e1" z3="2.617309422851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722344352473e1" y3="1.562038071785e1" z3="2.892468583401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968398954613e1" y3="1.277946788871e1" z3="2.674008072417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848020026530e1" y3="1.349956826592e1" z3="2.079545525125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846478931410e1" y3="1.489746086712e1" z3="2.475748786365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969339064959e1" y3="1.560375795850e1" z3="1.893194325239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.686612323458e-3" y3="1.708266208582e1" z3="-1.927605224405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226885888375e0" y3="1.775546051990e1" z3="1.900055564701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212406366633e0" y3="1.916396528377e1" z3="2.548644757018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.413442856396e-2" y3="1.985993539900e1" z3="1.884195959468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480188949643e0" y3="1.702023685296e1" z3="1.493111128593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273031542489e0" y3="1.776091299149e1" z3="6.720978248113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267195410077e0" y3="1.914104506777e1" z3="1.823450755672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505266718539e0" y3="1.985501406730e1" z3="2.331364694584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907581011053e0" y3="1.700311651011e1" z3="2.018122632630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707655699922e0" y3="1.772500815204e1" z3="2.515377665568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719967593596e0" y3="1.914974580191e1" z3="2.419882140233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947926047682e0" y3="1.986835715506e1" z3="1.856782172993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404832285976e0" y3="1.697609220039e1" z3="-1.860351026996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125507674869e0" y3="1.772931476983e1" z3="-1.257856848127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163796936391e0" y3="1.916754076571e1" z3="9.876038079051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382972720828e0" y3="1.984524320394e1" z3="8.529377159944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847554287340e0" y3="1.702635952011e1" z3="-2.181810147831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643084481008e0" y3="1.773105788992e1" z3="1.057235767796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630332775008e0" y3="1.912747594186e1" z3="7.187932373036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857214670097e0" y3="1.983145670358e1" z3="1.384599457291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229691190471e1" y3="1.698574070127e1" z3="-2.718972073567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105615882991e1" y3="1.771805197650e1" z3="-2.691317515426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107771438212e1" y3="1.911954808130e1" z3="9.961478710761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230871187055e1" y3="1.984587772312e1" z3="1.266446223984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479388231485e1" y3="1.702836868472e1" z3="1.524647944461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357908043201e1" y3="1.774369155305e1" z3="-2.116092511427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354042363432e1" y3="1.917719411829e1" z3="3.963067259972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475277523841e1" y3="1.987092754682e1" z3="4.761716399027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723112516617e1" y3="1.703530140309e1" z3="3.222380762622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600381206802e1" y3="1.773799346553e1" z3="2.336305836887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600365960411e1" y3="1.915729859309e1" z3="9.551089106059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721706802988e1" y3="1.983199289846e1" z3="7.745359533695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968930007892e1" y3="1.703954154904e1" z3="2.411568954583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845910594042e1" y3="1.774429385939e1" z3="3.195957298717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844938360588e1" y3="1.915430869390e1" z3="2.443099899759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967693971317e1" y3="1.987326859753e1" z3="2.199334166790e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131774422257e-1" y3="1.644844031689e1" z3="-1.516498927840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.704290068904e0" y3="1.730853986984e1" z3="-1.414222197411e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299776138649e1" y3="1.735430418878e1" z3="-1.496889437178e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400317311849e0" y3="1.405017659548e1" z3="-1.500185105583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045222907793e1" y3="1.506071153784e1" z3="-1.391361460667e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659630642030e1" y3="1.320711266173e1" z3="-1.312161233284e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.229186498216e0" y3="9.882357723859e0" z3="-1.381638760151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.889712190647e0" y3="8.932434471785e0" z3="-1.536864984496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354285046246e1" y3="9.932963433617e0" z3="-1.431890359957e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.139321856796e0" y3="8.817804805144e0" z3="-1.514462248514e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043126828801e1" y3="8.808749584765e0" z3="-1.486321552819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781538518252e1" y3="6.717958857658e0" z3="-1.342978687252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.843681400007e0" y3="2.573221370207e0" z3="-1.470578607169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494919180214e0" y3="2.599978853811e0" z3="-1.426156357508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404528911546e1" y3="2.589782190834e0" z3="-1.351496963001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299047559480e0" y3="1.468867110517e0" z3="-1.396675561271e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709034625151e0" y3="1.502874327143e0" z3="-1.384062164360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660364066240e1" y3="3.158629571292e-1" z3="-1.517496627822e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,-.0249,.0618;-1.1879,.6849,-.0137;-1.1662,2.1256,-.271;.0286,2.8847,.0673;2.5158,-.0104,.117;1.2712,.6796,-.178;1.2765,2.1854,-.1145;2.5116,2.8664,.2105;4.9514,.0131,.1115;3.7104,.7163,.0843;3.6843,2.14,.0994;4.9043,2.886,-.115;7.3744,-.0187,.0155;6.1791,.6887,-.0193;6.2007,2.1376,-.255;7.3991,2.8749,.0917;9.8779,-.0186,.1178;8.6378,.683,-.1915;8.6486,2.1815,-.069;9.8679,2.8584,.3179;12.2984,-.0117,.216;11.0631,.701,.2068;11.0665,2.1438,.291;12.274,2.8662,.2957;14.7181,.0095,.0067;13.5145,.6888,.1179;13.4828,2.142,-.0786;14.756,2.8957,-.0877;17.2438,-.0199,-.2535;15.9461,.7404,-.298;15.9973,2.16,0;17.1934,2.8272,.1073;19.6972,.0141,.0778;18.4687,.7325,-.0104;18.4227,2.1056,.0266;19.6458,2.8611,-.1764;.0134,4.2469,.2669;-1.2342,4.9594,.2762;-1.2291,6.3866,.353;-.0024,7.0931,.373;2.4928,4.2774,.3651;1.2524,4.9799,.3823;1.2388,6.377,.4051;2.4705,7.1156,.3319;4.933,4.2934,.2512;3.7144,4.9861,.3854;3.7267,6.4081,.3116;4.9259,7.0785,.0815;7.3857,4.2461,.2673;6.1485,4.9704,.27;6.1623,6.3918,.1754;7.3857,7.0597,.0604;9.8483,4.2631,.4441;8.6156,4.9629,.3727;8.6102,6.3672,.2403;9.8464,7.0613,.1792;12.2915,4.2627,.4139;11.0719,4.9775,.4881;11.0539,6.3967,.3746;12.2993,7.1214,.3247;14.7512,4.3066,.2624;13.5365,4.9914,.39;13.5333,6.4019,.4225;14.7651,7.1002,.3471;17.2171,4.2631,.1735;15.9817,4.9876,.244;15.9705,6.388,.2519;17.1745,7.1183,-.0968;19.6718,4.2714,.1678;18.4312,4.9391,.1742;18.4707,6.368,-.0906;19.6868,7.1026,.2025;-.0284,8.488,.2291;-1.2274,9.2147,.231;-1.2276,10.648,.2092;-.0155,11.3727,.0995;2.4484,8.4818,.1684;1.2081,9.1811,-.0698;1.2369,10.6625,-.1568;2.4948,11.3616,.1389;4.9017,8.4803,-.3289;3.6409,9.2313,-.196;3.6934,10.6626,.1087;4.9193,11.345,.2539;7.4148,8.4927,-.2229;6.1578,9.2577,-.3317;6.1548,10.6582,.1049;7.3663,11.3277,.2634;9.8339,8.4785,-.1798;8.6216,9.235,.0678;8.6136,10.6043,.1902;9.858,11.3208,.2337;12.3201,8.4678,.0325;11.1121,9.2225,-.272;11.0843,10.6559,.0496;12.2872,11.3545,.1314;14.7929,8.502,.1269;13.56,9.1488,-.2132;13.5384,10.6974,-.2099;14.7781,11.3822,.0678;17.214,8.5497,.1433;15.9866,9.2367,.1167;15.9894,10.6652,.0735;17.2268,11.3364,.1361;19.663,8.5064,.2236;18.4278,9.2249,.2142;18.4314,10.6485,.2518;19.6751,11.3557,.2637;-.0006,12.7518,.0755;-1.2014,13.4912,.1796;-1.2178,14.8936,.0499;-.0097,15.609,-.3439;2.4988,12.7559,.2122;1.2676,13.433,-.1789;1.286,14.8995,-.3282;2.4968,15.6166,.0648;4.9204,12.7584,.4041;3.6969,13.4694,.3247;3.6905,14.9033,.2597;4.9204,15.6054,.288;7.3789,12.7511,.3999;6.1554,13.4672,.4248;6.1592,14.8822,.3312;7.3827,15.553,.1732;9.8513,12.7319,.3114;8.6043,13.4532,.3324;8.5869,14.8496,.1832;9.8137,15.5641,-.1893;12.2993,12.7473,.3276;11.0697,13.421,.2956;11.0948,14.8262,-.0732;12.3354,15.5654,.0553;14.735,12.7801,.2034;13.533,13.4722,.2979;13.5263,14.9049,.224;14.7744,15.6345,.2478;17.254,12.7742,-.08;15.9659,13.5241,-.0354;15.9985,14.9465,.2617;17.2234,15.6204,.2892;19.684,12.7795,.2674;18.4802,13.4996,.208;18.4648,14.8975,.2476;19.6934,15.6038,.1893;.0077,17.0827,-.1928;-1.2269,17.7555,.19;-1.2124,19.164,.2549;.0241,19.8599,.1884;2.4802,17.0202,.1493;1.273,17.7609,.0672;1.2672,19.141,.1823;2.5053,19.855,.2331;4.9076,17.0031,.2018;3.7077,17.725,.2515;3.72,19.1497,.242;4.9479,19.8684,.1857;7.4048,16.9761,-.186;6.1255,17.7293,-.1258;6.1638,19.1675,.0988;7.383,19.8452,.0853;9.8476,17.0264,-.0218;8.6431,17.7311,.0106;8.6303,19.1275,.0719;9.8572,19.8315,.1385;12.2969,16.9857,-.2719;11.0562,17.7181,-.0269;11.0777,19.1195,.0996;12.3087,19.8459,.1266;14.7939,17.0284,.1525;13.5791,17.7437,-.2116;13.5404,19.1772,.0396;14.7528,19.8709,.0476;17.2311,17.0353,.3222;16.0038,17.738,.2336;16.0037,19.1573,.0955;17.2171,19.832,.0775;19.6893,17.0395,.2412;18.4591,17.7443,.3196;18.4494,19.1543,.2443;19.6769,19.8733,.2199;-.1132,16.4484,-1.5165;6.7043,17.3085,-1.4142;12.9978,17.3543,-1.4969;1.4003,14.0502,-1.5002;10.4522,15.0607,-1.3914;16.5963,13.2071,-1.3122;1.2292,9.8824,-1.3816;6.8897,8.9324,-1.5369;13.5429,9.933,-1.4319;4.1393,8.8178,-1.5145;10.4313,8.8087,-1.4863;17.8154,6.718,-1.343;-1.8437,2.5732,-1.4706;5.4949,2.6,-1.4262;14.0453,2.5898,-1.3515;1.299,1.4689,-1.3967;8.709,1.5029,-1.3841;16.6036,.3159,-1.5175;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="110">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.461022046044e-2" y3="-2.486012673386e-2" z3="6.182946413495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187928401275e0" y3="6.849235150644e-1" z3="-1.368484583876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.166230595225e0" y3="2.125626274964e0" z3="-2.710164741778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.860139250833e-2" y3="2.884748574474e0" z3="6.729058564012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515786602607e0" y3="-1.037483940815e-2" z3="1.169819083139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271249691917e0" y3="6.796133343889e-1" z3="-1.779968505680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276454834409e0" y3="2.185377823370e0" z3="-1.144588175162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511553272517e0" y3="2.866372890913e0" z3="2.105073879504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951394853417e0" y3="1.308080929235e-2" z3="1.114866370574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710377337030e0" y3="7.163460731786e-1" z3="8.429116493279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684295804298e0" y3="2.140033581322e0" z3="9.941734728731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904340083916e0" y3="2.886033205410e0" z3="-1.149720167383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374363893406e0" y3="-1.866455188315e-2" z3="1.549546405706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179052774771e0" y3="6.887258081300e-1" z3="-1.927037830162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.200650400176e0" y3="2.137559991074e0" z3="-2.549831023944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399142381209e0" y3="2.874949807648e0" z3="9.167696471380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.877862634125e0" y3="-1.855632629635e-2" z3="1.178352237454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637797663889e0" y3="6.829801464723e-1" z3="-1.915220997476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648644542988e0" y3="2.181482150057e0" z3="-6.901458528737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867912675060e0" y3="2.858402968323e0" z3="3.179389639984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229840804963e1" y3="-1.173243823483e-2" z3="2.159901081156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106305630004e1" y3="7.009779960169e-1" z3="2.067761874444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106649339513e1" y3="2.143758973090e0" z3="2.909517043153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227399583416e1" y3="2.866232324996e0" z3="2.957043599307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471810869095e1" y3="9.523924737801e-3" z3="6.676848462798e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351450472137e1" y3="6.887810314258e-1" z3="1.178516714425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348276958503e1" y3="2.141958160121e0" z3="-7.858753065352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475599011167e1" y3="2.895685767517e0" z3="-8.774336443270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724382234881e1" y3="-1.988997119229e-2" z3="-2.535024806714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594605344770e1" y3="7.403944185193e-1" z3="-2.979652746520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599726672055e1" y3="2.160007685659e0" z3="2.579731672756e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719342651516e1" y3="2.827170789738e0" z3="1.073165133594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969719983385e1" y3="1.413931532138e-2" z3="7.783815638235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846873035790e1" y3="7.324875860080e-1" z3="-1.040501919974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842271883874e1" y3="2.105558451980e0" z3="2.663137276496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964580537005e1" y3="2.861090267873e0" z3="-1.764105514627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.341878636435e-2" y3="4.246916749281e0" z3="2.669494768270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234216912618e0" y3="4.959350318052e0" z3="2.762378847070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229097470059e0" y3="6.386633843561e0" z3="3.530025347632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.419767681223e-3" y3="7.093103991599e0" z3="3.730329799358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492803806311e0" y3="4.277410077668e0" z3="3.651373956602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252355635340e0" y3="4.979851704818e0" z3="3.822575913762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238817115055e0" y3="6.376978423417e0" z3="4.050612286629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.470478722208e0" y3="7.115584217413e0" z3="3.318582245037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.932980048733e0" y3="4.293432320192e0" z3="2.511590187073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714448700711e0" y3="4.986061140265e0" z3="3.854011693814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726693035750e0" y3="6.408097221221e0" z3="3.116405389191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925896320845e0" y3="7.078495998484e0" z3="8.153074184518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385679905476e0" y3="4.246137419833e0" z3="2.672816684136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148540063736e0" y3="4.970378795724e0" z3="2.699613294848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162313591946e0" y3="6.391812820779e0" z3="1.754416886538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385719777197e0" y3="7.059717396521e0" z3="6.039558161675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848340708546e0" y3="4.263144096310e0" z3="4.440807419075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615613073692e0" y3="4.962862309545e0" z3="3.726626194485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610213578841e0" y3="6.367152396544e0" z3="2.403484336855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846418878954e0" y3="7.061275127354e0" z3="1.791847347903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229151100115e1" y3="4.262706975281e0" z3="4.138941580557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107190988940e1" y3="4.977535393902e0" z3="4.880978717396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105390573784e1" y3="6.396701666856e0" z3="3.745528195066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229928320491e1" y3="7.121448242444e0" z3="3.247208886402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475120546305e1" y3="4.306553049983e0" z3="2.624103415088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353652893201e1" y3="4.991392914347e0" z3="3.900253633073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353330881195e1" y3="6.401857026416e0" z3="4.224941329617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476514008093e1" y3="7.100173454164e0" z3="3.470825294115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721710608211e1" y3="4.263136462702e0" z3="1.734560814901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598172806386e1" y3="4.987646790262e0" z3="2.440383550997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597050386886e1" y3="6.387952103400e0" z3="2.519235559559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717446052462e1" y3="7.118270431993e0" z3="-9.682579368855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967183375551e1" y3="4.271359921985e0" z3="1.678472591026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115409523e1" y3="4.939091757501e0" z3="1.741728989038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847070001774e1" y3="6.368019983003e0" z3="-9.059085636739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968683106235e1" y3="7.102555327413e0" z3="2.024502872971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.841560280085e-2" y3="8.487991429726e0" z3="2.291481385748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227353291218e0" y3="9.214690796362e0" z3="2.309689110986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227620923487e0" y3="1.064801739209e1" z3="2.091915415293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.550626782324e-2" y3="1.137272096093e1" z3="9.952617887296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448437346185e0" y3="8.481758713153e0" z3="1.684441740491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.208103831539e0" y3="9.181146226389e0" z3="-6.975777537474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236868301891e0" y3="1.066248920751e1" z3="-1.568311831519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494840679117e0" y3="1.136159616664e1" z3="1.389377693785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901734831031e0" y3="8.480256054461e0" z3="-3.289134309327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.640878806610e0" y3="9.231287577139e0" z3="-1.960139896425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693387186756e0" y3="1.066260910429e1" z3="1.086638813274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919279636874e0" y3="1.134504110110e1" z3="2.538771995607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414785096668e0" y3="8.492725103777e0" z3="-2.228998607384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157758732510e0" y3="9.257710437240e0" z3="-3.317130133103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154821592831e0" y3="1.065815175990e1" z3="1.049288328154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.366266825636e0" y3="1.132774397158e1" z3="2.633818865048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.833884107171e0" y3="8.478480748202e0" z3="-1.797932459005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621590926763e0" y3="9.234960533421e0" z3="6.780938509917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613602547384e0" y3="1.060429408598e1" z3="1.902363961395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858012751682e0" y3="1.132075480096e1" z3="2.336621546735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232012071997e1" y3="8.467775292484e0" z3="3.254758760625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111213815780e1" y3="9.222492927776e0" z3="-2.719915094301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108432953625e1" y3="1.065590620345e1" z3="4.956287952719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228717368125e1" y3="1.135449897263e1" z3="1.314130335784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479292287193e1" y3="8.502004213568e0" z3="1.268711639009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355997138172e1" y3="9.148761894597e0" z3="-2.131798996379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353839043006e1" y3="1.069735108102e1" z3="-2.099397688946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477805098296e1" y3="1.138221352107e1" z3="6.778386722991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721403293736e1" y3="8.549693300674e0" z3="1.433134636835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598655637450e1" y3="9.236696304643e0" z3="1.166568583696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598937642802e1" y3="1.066523097579e1" z3="7.351642277834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722679334116e1" y3="1.133638627124e1" z3="1.361268952726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966296923492e1" y3="8.506432256405e0" z3="2.235941500077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842777308614e1" y3="9.224864997256e0" z3="2.142181302839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843142764666e1" y3="1.064854060806e1" z3="2.518061694857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967510905684e1" y3="1.135569765385e1" z3="2.637478184457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.267830418204e-4" y3="1.275182911026e1" z3="7.546472063359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201381621061e0" y3="1.349123616583e1" z3="1.795521511717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217799488395e0" y3="1.489356293724e1" z3="4.992270059252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.736644478194e-3" y3="1.560896188768e1" z3="-3.439035367096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498785404932e0" y3="1.275592210414e1" z3="2.122402104127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267571995898e0" y3="1.343304355071e1" z3="-1.788509039150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285991060200e0" y3="1.489952858206e1" z3="-3.281978533618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496808375389e0" y3="1.561656321851e1" z3="6.484414101744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920442650955e0" y3="1.275837094288e1" z3="4.041071318151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696922832091e0" y3="1.346940043066e1" z3="3.247005790168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690543298497e0" y3="1.490327160953e1" z3="2.596597232728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920414980202e0" y3="1.560541018781e1" z3="2.879847249749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378860928242e0" y3="1.275114392571e1" z3="3.998564175942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155380985000e0" y3="1.346718562371e1" z3="4.248281347301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159235705369e0" y3="1.488224081458e1" z3="3.311691708106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382721008095e0" y3="1.555299347095e1" z3="1.732322391933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851261372587e0" y3="1.273187517780e1" z3="3.114149651736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604322619015e0" y3="1.345318326499e1" z3="3.323993377708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586895378759e0" y3="1.484960104747e1" z3="1.831611230582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.813684132294e0" y3="1.556411792780e1" z3="-1.893180222842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229928565677e1" y3="1.274734491590e1" z3="3.275844268397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106968306306e1" y3="1.342095282762e1" z3="2.956193951478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109477677686e1" y3="1.482618210615e1" z3="-7.321244548580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233543576798e1" y3="1.556542227965e1" z3="5.528559383059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473500096725e1" y3="1.278014309630e1" z3="2.034059682507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353299991397e1" y3="1.347224744869e1" z3="2.978986408875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352625070581e1" y3="1.490488396842e1" z3="2.240238004140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477436451280e1" y3="1.563452427404e1" z3="2.477704874845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725400402363e1" y3="1.277421460891e1" z3="-7.996562811110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596589284694e1" y3="1.352414079231e1" z3="-3.537209723987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599850116574e1" y3="1.494649367540e1" z3="2.617309422851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722344352473e1" y3="1.562038071785e1" z3="2.892468583401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968398954613e1" y3="1.277946788871e1" z3="2.674008072417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848020026530e1" y3="1.349956826592e1" z3="2.079545525125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846478931410e1" y3="1.489746086712e1" z3="2.475748786365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969339064959e1" y3="1.560375795850e1" z3="1.893194325239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.686612323458e-3" y3="1.708266208582e1" z3="-1.927605224405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226885888375e0" y3="1.775546051990e1" z3="1.900055564701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212406366633e0" y3="1.916396528377e1" z3="2.548644757018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.413442856396e-2" y3="1.985993539900e1" z3="1.884195959468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480188949643e0" y3="1.702023685296e1" z3="1.493111128593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273031542489e0" y3="1.776091299149e1" z3="6.720978248113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267195410077e0" y3="1.914104506777e1" z3="1.823450755672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505266718539e0" y3="1.985501406730e1" z3="2.331364694584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907581011053e0" y3="1.700311651011e1" z3="2.018122632630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707655699922e0" y3="1.772500815204e1" z3="2.515377665568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719967593596e0" y3="1.914974580191e1" z3="2.419882140233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947926047682e0" y3="1.986835715506e1" z3="1.856782172993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404832285976e0" y3="1.697609220039e1" z3="-1.860351026996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125507674869e0" y3="1.772931476983e1" z3="-1.257856848127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163796936391e0" y3="1.916754076571e1" z3="9.876038079051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382972720828e0" y3="1.984524320394e1" z3="8.529377159944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847554287340e0" y3="1.702635952011e1" z3="-2.181810147831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643084481008e0" y3="1.773105788992e1" z3="1.057235767796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630332775008e0" y3="1.912747594186e1" z3="7.187932373036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857214670097e0" y3="1.983145670358e1" z3="1.384599457291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229691190471e1" y3="1.698574070127e1" z3="-2.718972073567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105615882991e1" y3="1.771805197650e1" z3="-2.691317515426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107771438212e1" y3="1.911954808130e1" z3="9.961478710761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230871187055e1" y3="1.984587772312e1" z3="1.266446223984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479388231485e1" y3="1.702836868472e1" z3="1.524647944461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357908043201e1" y3="1.774369155305e1" z3="-2.116092511427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354042363432e1" y3="1.917719411829e1" z3="3.963067259972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475277523841e1" y3="1.987092754682e1" z3="4.761716399027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723112516617e1" y3="1.703530140309e1" z3="3.222380762622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600381206802e1" y3="1.773799346553e1" z3="2.336305836887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600365960411e1" y3="1.915729859309e1" z3="9.551089106059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721706802988e1" y3="1.983199289846e1" z3="7.745359533695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968930007892e1" y3="1.703954154904e1" z3="2.411568954583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845910594042e1" y3="1.774429385939e1" z3="3.195957298717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844938360588e1" y3="1.915430869390e1" z3="2.443099899759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967693971317e1" y3="1.987326859753e1" z3="2.199334166790e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131774422257e-1" y3="1.644844031689e1" z3="-1.516498927840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.704290068904e0" y3="1.730853986984e1" z3="-1.414222197411e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299776138649e1" y3="1.735430418878e1" z3="-1.496889437178e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400317311849e0" y3="1.405017659548e1" z3="-1.500185105583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045222907793e1" y3="1.506071153784e1" z3="-1.391361460667e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659630642030e1" y3="1.320711266173e1" z3="-1.312161233284e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.229186498216e0" y3="9.882357723859e0" z3="-1.381638760151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.889712190647e0" y3="8.932434471785e0" z3="-1.536864984496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354285046246e1" y3="9.932963433617e0" z3="-1.431890359957e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.139321856796e0" y3="8.817804805144e0" z3="-1.514462248514e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043126828801e1" y3="8.808749584765e0" z3="-1.486321552819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.781538518252e1" y3="6.717958857658e0" z3="-1.342978687252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.843681400007e0" y3="2.573221370207e0" z3="-1.470578607169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494919180214e0" y3="2.599978853811e0" z3="-1.426156357508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404528911546e1" y3="2.589782190834e0" z3="-1.351496963001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299047559480e0" y3="1.468867110517e0" z3="-1.396675561271e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.709034625151e0" y3="1.502874327143e0" z3="-1.384062164360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660364066240e1" y3="3.158629571292e-1" z3="-1.517496627822e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0146,-.0249,.0618;-1.1879,.6849,-.0137;-1.1662,2.1256,-.271;.0286,2.8847,.0673;2.5158,-.0104,.117;1.2712,.6796,-.178;1.2765,2.1854,-.1145;2.5116,2.8664,.2105;4.9514,.0131,.1115;3.7104,.7163,.0843;3.6843,2.14,.0994;4.9043,2.886,-.115;7.3744,-.0187,.0155;6.1791,.6887,-.0193;6.2007,2.1376,-.255;7.3991,2.8749,.0917;9.8779,-.0186,.1178;8.6378,.683,-.1915;8.6486,2.1815,-.069;9.8679,2.8584,.3179;12.2984,-.0117,.216;11.0631,.701,.2068;11.0665,2.1438,.291;12.274,2.8662,.2957;14.7181,.0095,.0067;13.5145,.6888,.1179;13.4828,2.142,-.0786;14.756,2.8957,-.0877;17.2438,-.0199,-.2535;15.9461,.7404,-.298;15.9973,2.16,0;17.1934,2.8272,.1073;19.6972,.0141,.0778;18.4687,.7325,-.0104;18.4227,2.1056,.0266;19.6458,2.8611,-.1764;.0134,4.2469,.2669;-1.2342,4.9594,.2762;-1.2291,6.3866,.353;-.0024,7.0931,.373;2.4928,4.2774,.3651;1.2524,4.9799,.3823;1.2388,6.377,.4051;2.4705,7.1156,.3319;4.933,4.2934,.2512;3.7144,4.9861,.3854;3.7267,6.4081,.3116;4.9259,7.0785,.0815;7.3857,4.2461,.2673;6.1485,4.9704,.27;6.1623,6.3918,.1754;7.3857,7.0597,.0604;9.8483,4.2631,.4441;8.6156,4.9629,.3727;8.6102,6.3672,.2403;9.8464,7.0613,.1792;12.2915,4.2627,.4139;11.0719,4.9775,.4881;11.0539,6.3967,.3746;12.2993,7.1214,.3247;14.7512,4.3066,.2624;13.5365,4.9914,.39;13.5333,6.4019,.4225;14.7651,7.1002,.3471;17.2171,4.2631,.1735;15.9817,4.9876,.244;15.9705,6.388,.2519;17.1745,7.1183,-.0968;19.6718,4.2714,.1678;18.4312,4.9391,.1742;18.4707,6.368,-.0906;19.6868,7.1026,.2025;-.0284,8.488,.2291;-1.2274,9.2147,.231;-1.2276,10.648,.2092;-.0155,11.3727,.0995;2.4484,8.4818,.1684;1.2081,9.1811,-.0698;1.2369,10.6625,-.1568;2.4948,11.3616,.1389;4.9017,8.4803,-.3289;3.6409,9.2313,-.196;3.6934,10.6626,.1087;4.9193,11.345,.2539;7.4148,8.4927,-.2229;6.1578,9.2577,-.3317;6.1548,10.6582,.1049;7.3663,11.3277,.2634;9.8339,8.4785,-.1798;8.6216,9.235,.0678;8.6136,10.6043,.1902;9.858,11.3208,.2337;12.3201,8.4678,.0325;11.1121,9.2225,-.272;11.0843,10.6559,.0496;12.2872,11.3545,.1314;14.7929,8.502,.1269;13.56,9.1488,-.2132;13.5384,10.6974,-.2099;14.7781,11.3822,.0678;17.214,8.5497,.1433;15.9866,9.2367,.1167;15.9894,10.6652,.0735;17.2268,11.3364,.1361;19.663,8.5064,.2236;18.4278,9.2249,.2142;18.4314,10.6485,.2518;19.6751,11.3557,.2637;-.0006,12.7518,.0755;-1.2014,13.4912,.1796;-1.2178,14.8936,.0499;-.0097,15.609,-.3439;2.4988,12.7559,.2122;1.2676,13.433,-.1789;1.286,14.8995,-.3282;2.4968,15.6166,.0648;4.9204,12.7584,.4041;3.6969,13.4694,.3247;3.6905,14.9033,.2597;4.9204,15.6054,.288;7.3789,12.7511,.3999;6.1554,13.4672,.4248;6.1592,14.8822,.3312;7.3827,15.553,.1732;9.8513,12.7319,.3114;8.6043,13.4532,.3324;8.5869,14.8496,.1832;9.8137,15.5641,-.1893;12.2993,12.7473,.3276;11.0697,13.421,.2956;11.0948,14.8262,-.0732;12.3354,15.5654,.0553;14.735,12.7801,.2034;13.533,13.4722,.2979;13.5263,14.9049,.224;14.7744,15.6345,.2478;17.254,12.7742,-.08;15.9659,13.5241,-.0354;15.9985,14.9465,.2617;17.2234,15.6204,.2892;19.684,12.7795,.2674;18.4802,13.4996,.208;18.4648,14.8975,.2476;19.6934,15.6038,.1893;.0077,17.0827,-.1928;-1.2269,17.7555,.19;-1.2124,19.164,.2549;.0241,19.8599,.1884;2.4802,17.0202,.1493;1.273,17.7609,.0672;1.2672,19.141,.1823;2.5053,19.855,.2331;4.9076,17.0031,.2018;3.7077,17.725,.2515;3.72,19.1497,.242;4.9479,19.8684,.1857;7.4048,16.9761,-.186;6.1255,17.7293,-.1258;6.1638,19.1675,.0988;7.383,19.8452,.0853;9.8476,17.0264,-.0218;8.6431,17.7311,.0106;8.6303,19.1275,.0719;9.8572,19.8315,.1385;12.2969,16.9857,-.2719;11.0562,17.7181,-.0269;11.0777,19.1195,.0996;12.3087,19.8459,.1266;14.7939,17.0284,.1525;13.5791,17.7437,-.2116;13.5404,19.1772,.0396;14.7528,19.8709,.0476;17.2311,17.0353,.3222;16.0038,17.738,.2336;16.0037,19.1573,.0955;17.2171,19.832,.0775;19.6893,17.0395,.2412;18.4591,17.7443,.3196;18.4494,19.1543,.2443;19.6769,19.8733,.2199;-.1132,16.4484,-1.5165;6.7043,17.3085,-1.4142;12.9978,17.3543,-1.4969;1.4003,14.0502,-1.5002;10.4522,15.0607,-1.3914;16.5963,13.2071,-1.3122;1.2292,9.8824,-1.3816;6.8897,8.9324,-1.5369;13.5429,9.933,-1.4319;4.1393,8.8178,-1.5145;10.4313,8.8087,-1.4863;17.8154,6.718,-1.343;-1.8437,2.5732,-1.4706;5.4949,2.6,-1.4262;14.0453,2.5898,-1.3515;1.299,1.4689,-1.3967;8.709,1.5029,-1.3841;16.6036,.3159,-1.5175;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3855463</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3366361</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0047902</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8518630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3571275</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1408364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3857121</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3635681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0331316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4269011</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3983509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0423919</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4442131</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4201062</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0390838</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4472833</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4305621</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0326434</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4476458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4352076</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328556</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4478245</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4379476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328908</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480457</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4420045</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0326364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4479430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4441364</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4479223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4455257</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4479269</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4465139</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0326364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4480555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4474373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0326773</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.447741</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.401477243098e-2 9.043889535376e-2 -2.391658216848e-2 -5.459242476347e-2 -2.006248959152e-2 -2.730482719319e-2 -4.300883989452e-4 6.545276973918e-2 -3.166782095932e-2 4.029308056947e-2 -3.236339695154e-2 -2.235626722146e-2 3.665655913851e-2 4.020702278901e-2 -2.601311776114e-2 8.835339197467e-3 7.533209347260e-2 -5.006871149873e-2 -1.738789568128e-2 -6.427500072838e-2 2.341458209737e-2 -3.677102873034e-2 2.884048451625e-2 4.194125362851e-3 -3.875081195782e-2 9.390884571671e-3 -2.786653959365e-2 -6.302839262873e-2 4.364660333389e-2 -3.929111572473e-3 6.334602182478e-2 -5.901207691914e-2 -1.040564303328e-2 -3.508148143055e-2 3.948288733688e-2 -3.350545687650e-2 -3.731834072177e-2 7.616697195222e-2 -2.289902995968e-2 5.268886734517e-2 -2.343661584601e-2 -6.056383544087e-2 3.374270691086e-2 -9.005731032657e-3 1.049709116220e-2 -4.809479780204e-2 3.983896684514e-2 7.699827754802e-4 -2.817008722303e-2 3.295808709783e-2 
-1.523861795022e-4 4.825934407004e-2 1.393505186442e-2 1.146244040934e-4 4.659717307210e-3 4.883816757519e-2 -3.979477149978e-2 -1.060079472946e-2 1.741889753953e-2 -1.040521367895e-2 -2.101334865355e-2 3.375673253896e-3 1.254549252631e-2 1.665776508637e-2 7.478834322572e-4 -1.610496952618e-2 -4.176432778081e-2 -5.981029954285e-2 4.369043908296e-2 -3.235872587643e-2 4.848951962232e-2 6.322137280684e-2 3.895347888023e-2 1.298671628654e-2 -3.294483256734e-2 -1.004512907570e-2 5.210959068061e-2 -9.549568492883e-3 -1.999167185169e-2 6.074108043103e-3 -2.892008963527e-4 -1.764271236718e-2 4.055233452061e-2 6.903401140879e-3 7.782861684822e-2 -9.343774817707e-3 -6.152274322372e-3 -6.219638851322e-3 -2.551593573730e-2 -3.171609957801e-2 4.909727724658e-2 6.004579644274e-2 -9.062140688462e-4 -6.397916116488e-2 1.987072030599e-3 -5.120513572318e-2 3.701552717581e-4 3.956010885356e-2 -1.245941048237e-2 -7.937938227154e-2 -4.372853885376e-2 -2.462616067298e-2 5.744645731088e-2 2.908832993193e-2 -4.378464083043e-2 
1.151048228382e-2 -1.181372335735e-2 -4.545394077097e-3 -2.846515190909e-2 4.227606482190e-2 3.019363542687e-2 2.203531029447e-2 -3.241371985272e-2 1.406096003172e-2 -1.767834217680e-2 3.811855868498e-2 2.572365512955e-2 1.098240451969e-2 -9.520572499936e-3 6.402290848722e-2 1.385734267202e-2 -2.188085663344e-2 -1.175074946453e-2 -2.507574684307e-2 5.385152777095e-2 2.264278806224e-2 4.070587112192e-3 4.645458265708e-2 -2.392946622967e-3 4.400646399190e-2 -8.205638239445e-2 2.112948515632e-2 6.623360606244e-2 -6.997780314305e-2 -2.920302817613e-2 -3.716558146465e-3 7.788865273762e-2 3.143635706864e-2 -1.659716847501e-2 7.805077091102e-3 4.589472279769e-3 -8.800469455750e-2 -1.550949161671e-2 -4.099359419435e-4 -3.576601635300e-2 -5.472102420900e-2 8.036171739866e-5 1.486787828276e-2 -1.702184273352e-3 -2.350183501783e-2 5.342238037886e-2 -3.646224418324e-2 -2.071421328940e-2 5.634820393768e-2 1.353392177248e-3 2.832100941006e-2 -7.989599534116e-2 -5.192543118587e-2 2.992958849852e-2 4.922873317213e-2 
4.623624142672e-2 1.605035541379e-2 -3.750999048475e-2 2.916553572530e-2 1.281281459602e-2 5.379773786649e-2 -6.062390926380e-2 4.107129132012e-2 3.100321179767e-2 -3.699337984224e-2 1.178445957876e-2 -3.109390010440e-3 1.561242576670e-2 3.577168590437e-2 -2.936811365114e-2 -1.780960169281e-2 -1.169745652962e-3 -1.149651656366e-3 -2.776546122014e-2 4.051561884921e-2 2.411521691219e-2 -9.554689274651e-4 2.509637178115e-2 -2.388115213797e-2 -4.087627132360e-2 6.910097679212e-3 -9.414683301949e-5 -4.090754670347e-2 2.435112131484e-2 1.494829204297e-2 2.033959697574e-2 4.659921445025e-3 8.226874734635e-3 4.292953259266e-2 -5.834692791424e-2 3.568578561223e-2 -3.948208128718e-2 -4.314941101373e-3 2.848501205738e-3 1.208226928566e-2 6.027518194057e-3 1.276728320355e-3 -2.145934388098e-3 6.674760844315e-3 -1.072637647278e-2 3.819735389946e-3 2.573742871133e-2 -1.454955355579e-2 -4.365643137040e-2 -4.050703430189e-2 -4.646685520396e-2 3.101014922766e-2 3.442006978518e-2 2.894231381603e-2 1.637107446805e-2 
3.686108362200e-2 -4.376820478053e-2 3.182057939060e-2 3.646910173632e-2 -1.261457412734e-2 -6.267460145116e-2 1.783412886430e-2 -3.610748602918e-3 1.448112139642e-2 -3.201821978600e-3 1.131446941995e-2 3.750435387010e-2 -1.121130986776e-3 9.176522564988e-3 3.741599590130e-2 -6.694288613855e-2 8.393544057012e-2 -5.234797452785e-2 6.584027962536e-2 -7.273096440296e-2 -3.105359215245e-2 -9.491940277732e-3 9.597445277636e-2 3.704223249320e-2 -3.669937745825e-2 1.103724269528e-2 6.406798923357e-2 3.434428031754e-2 7.719637700519e-2 -7.384718578589e-2 4.230372291285e-3 -3.226534185369e-2 -4.246279833525e-3 -4.758409904957e-2 5.928000092218e-2 -1.838263605073e-2 -1.234870255128e-2 -1.241515025995e-3 -3.057867004710e-2 1.256834196665e-2 -9.269312258048e-3 3.643532265111e-2 -9.629310077328e-3 1.539709176599e-2 1.356524241636e-2 1.301116384466e-2 -4.187276937025e-2 -1.660885030893e-2 6.107393202050e-3 3.577515428723e-2 -2.642091993504e-2 9.438237926403e-3 3.490788027356e-2 9.586361762810e-3 -2.388179375179e-2 
1.872498812537e-2 -3.242108944739e-2 1.289570200403e-2 7.259765212448e-3 4.399843984882e-2 -2.915267955827e-2 -2.789110919094e-2 -1.414559442779e-2 3.621365189690e-2 -3.389057100678e-2 -5.515970494358e-3 -9.737774427018e-3 -5.650016910199e-3 -1.631478430983e-2 -3.361782728310e-2 7.032465235700e-3 -6.282504547182e-2 -1.141560500018e-2 -5.627763344568e-3 2.188214017970e-3 -2.219572350786e-2 4.018276205168e-2 4.697038274873e-2 -4.421497422522e-2 -6.547721260527e-4 -3.977026027110e-2 -5.647278652615e-2 2.833504796176e-2 -6.215519341200e-2 -2.252446925841e-2 7.356038681989e-3 5.897447956204e-2 7.134192790694e-3 -2.847678061550e-2 -3.881983262925e-2 -1.982176821935e-2 -5.256207124565e-2 -5.446569623082e-3 -3.806191153229e-2 -2.258317171312e-2 4.985238715869e-2 -3.483195158854e-2 1.474096881451e-4 -2.105897092244e-3 4.035562377354e-2 -3.022820777075e-2 -5.327167879297e-2 1.170960105375e-2 7.495254227949e-2 -1.741572033493e-2 1.200448697185e-2 -6.171387093019e-2 4.371994202321e-2 -7.389636856063e-3 1.080380972060e-2 
-2.534452359043e-2 -3.080887350860e-2 -3.798459347550e-2 -1.625912285413e-2 -1.599528558502e-2 -9.091665964494e-2 -8.728686178473e-2 6.277782814196e-3 4.986075368242e-2 7.394240354646e-2 9.906744986536e-3 -4.018610198926e-2 -4.775699462735e-2 -2.634231436268e-2 -7.823641970558e-3 4.635017544692e-2 5.091899327436e-2 1.240371990378e-3 -9.723270674671e-2 6.213672944403e-3 1.721485294217e-2 3.692368430248e-2 -4.336267509435e-3 -2.996103988041e-2 4.380659286391e-2 -1.731155496038e-2 2.340173003267e-2 -1.093018616863e-2 -1.833917136230e-3 -6.102664031149e-2 4.356295687063e-4 -1.462151162347e-2 5.809355081871e-2 -5.214349584867e-3 1.288052839896e-2 -1.473519650505e-2 -5.412432639495e-2 6.032280847799e-3 -4.846499510154e-3 -1.986813482452e-2 -1.384459136996e-2 -3.262539712544e-2 6.434568607593e-3 1.081006312598e-2 1.548052499428e-2 3.846545307777e-2 1.062082451072e-2 -1.773926225100e-2 -2.148874995088e-2 -1.741309329024e-2 5.474494662336e-2 -2.008895789107e-2 2.626660529502e-3 -4.258957208069e-2 3.050865103529e-2 
1.679248238796e-2 1.295701702475e-2 8.078055068422e-2 2.604389447251e-2 -2.163109040575e-2 2.345503453382e-2 3.580960930964e-2 -1.213643717059e-2 3.432647073887e-2 2.038879320706e-2 7.420820273508e-2 9.842774466775e-3 -2.504903451439e-2 -5.164228944837e-2 1.252875692631e-1 -3.540412398462e-2 -3.533712465899e-3 8.781648000465e-2 1.787366407049e-2 1.764907439960e-2 7.337656077320e-3 2.011914261860e-2 9.511004996827e-3 -1.528053334278e-2 -6.795934351967e-3 2.567097755043e-2 1.445652565259e-2 2.325033671368e-2 -1.767014511078e-2 4.110047468738e-2 -3.958810611307e-2 -9.414288598234e-3 -1.516217873449e-2 1.867272994673e-2 -1.674009288260e-2 -1.706842079511e-2 2.020319749211e-2 6.621036111000e-3 7.752235116976e-3 1.703040590133e-2 -8.089800110287e-3 5.053634332652e-2 1.451181429921e-2 1.448550885571e-2 2.630208214587e-2 1.428122730210e-2 1.516335605714e-2 -2.550806464660e-2 2.411737084963e-2 -1.026060909977e-2 4.325396929438e-2 1.217526472672e-2 -5.546423006133e-2 8.093162196616e-2 2.894551917851e-2 
6.729571697239e-2 2.854249548968e-2 7.727372190128e-3 1.128704186723e-3 -4.929769181795e-2 3.809611186356e-3 5.713496754287e-3 -7.690622784082e-2 4.190215951270e-2 -1.989269775022e-2 5.690034548610e-2 1.214655286926e-2 -4.606028818582e-2 -3.413298740790e-2 1.082094250805e-2 -1.008706975544e-2 -2.367234626649e-2 4.865110867497e-2 -1.237358712927e-2 1.539521867965e-2 -2.899682253331e-2 2.451385810302e-2 3.167122544896e-2 1.673687065455e-2 7.977186862774e-2 -1.650319611868e-2 3.324009184955e-2 -5.903674210130e-3 -3.639294527629e-3 4.670162410407e-2 1.319801188860e-2 -6.392263668229e-2 -1.390332800715e-2 -1.700807241500e-2 -5.639054663129e-3 2.171087351176e-2 -5.022199800695e-3 -4.570575663615e-2 -8.267264591571e-3 -5.467106618219e-2 -3.729117130370e-2 4.194588381389e-2 4.391020910089e-3 -3.574356416361e-2 3.236064065136e-3 5.197662166117e-2 -3.892050121956e-3 1.562521828935e-2 -6.592968683250e-2 -5.477954224675e-2 3.221329533613e-2 -3.898262586136e-2 -1.918453683766e-2 2.421519320421e-3 1.698084462519e-2 
3.899600916660e-2 -2.718698357192e-2 4.786698227491e-2 -6.030364267775e-2 -4.370860455712e-2 2.254880403565e-2 -5.553756436251e-2 -2.111286812844e-2 1.855093838335e-2 -5.360912792454e-3 1.958809071506e-5 5.035069787349e-2 4.596307729973e-3 1.369366043455e-2 2.817519674250e-2 -1.792179099700e-2 3.824649981562e-2 -6.624242955778e-3 3.325118318916e-3 1.458124745545e-2 -1.356210697735e-2 -2.401657833250e-2 -1.281721281001e-2 1.637772444707e-2 2.769088629058e-2 1.191319855163e-2 -6.019572492250e-2 -2.231278667786e-2 3.570450814252e-2 -1.497397228103e-2 3.577433421737e-2 2.011581727653e-2 5.434853123353e-2 -6.482276421451e-2 2.407694632685e-2 -4.552848017362e-2 9.283427232841e-3 -4.907789571900e-3 3.298608737945e-2 -3.853950376230e-2 2.927640632092e-2 -3.190054357873e-2 1.922689927048e-2 4.361030162546e-2 -8.697354348733e-3 3.928976159655e-3 6.804468884866e-3 9.872796133118e-4 -6.277339445608e-3 -1.096771104503e-2 7.209947948225e-3 3.765650548034e-2 -1.762928875692e-2 -6.865276526350e-2 2.580796713468e-2 
4.605654115645e-2 2.494711689505e-3 -2.101471416068e-2 -1.181258784330e-3 3.486766662378e-2 2.809639737793e-2 -1.276630051766e-1 -1.791223401690e-2 1.006866890732e-1 -2.322011591239e-2 2.387795912646e-2 -1.333827968102e-1 8.101093795979e-3 -7.883635555517e-3 -4.314937209163e-2 1.194145904035e-2 -6.881455551579e-3 -2.313043214527e-2 -4.355525596780e-2 -2.907666530789e-2 -6.102151457243e-3 4.623595755309e-3 -8.598804860116e-2 -4.283879261396e-2 -4.066498389449e-2 9.134883567295e-3 -3.225306254860e-2 -9.018321244537e-4 1.708465936443e-2 1.318074636744e-2 2.830274113723e-2 5.096336429000e-2 -2.326693947631e-2 -2.252961244912e-2 5.218443878710e-3 1.872028872151e-2 -1.379922762515e-2 -2.721023902829e-2 -3.053260548063e-2 -1.438579007709e-3 8.170696898000e-3 -3.796498450429e-2 -4.931121683422e-3 2.058630296384e-2 -3.422531406269e-3 9.351478315705e-3 9.291664333741e-3 5.954245771744e-3 -4.573693821459e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.794937692386e-2 -7.813752132817e-3 7.594707751899e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.333827968102e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.592421803465e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.333827968102e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018585772178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920673428916e-1 5.103207707056e-1 4.607537467613e-1 7.585324150911e-1 4.544508871329e-1 5.068045179900e-1 1.817975917367e-1 4.895186665440e-1 4.949209355170e-2 3.342027385317e-2 4.830276814246e-3 3.074461555418e-2 4.585257355173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019146834873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978130733584e-1 5.065353054958e-1 4.652497242456e-1 7.600789349585e-1 4.550037820370e-1 4.768073300139e-1 1.838076654593e-1 5.114539201260e-1 4.604915473632e-2 2.679966595443e-2 5.237017690913e-3 3.530888478189e-2 4.900237601527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988861156222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869450165535e-1 5.872494143073e-1 3.904121978631e-1 5.854329627674e-1 3.940301542937e-1 5.415456529319e-1 3.022547101762e-1 5.120742109046e-1 5.064420211768e-2 6.331017539607e-2 5.986390500856e-2 5.899379302987e-2 5.610476087237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034455823785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126878215585e-1 5.002135675022e-1 4.625564054584e-1 7.635518961387e-1 4.866293599423e-1 5.032111886818e-1 1.855485521543e-1 4.603645075734e-1 4.890915238732e-2 3.018140290283e-2 9.885223440473e-3 2.553121575708e-2 4.518553028755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013686698944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936974924467e-1 5.099421778030e-1 4.518671373983e-1 7.618896357935e-1 4.595226458965e-1 5.070186776445e-1 1.825686618919e-1 4.863549683342e-1 4.798630264595e-2 3.213550985936e-2 5.249875052678e-3 2.878076564621e-2 4.667284853108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991507330236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970242755147e-1 5.832506915308e-1 3.958046115419e-1 5.923804273364e-1 3.957000758921e-1 4.966547500556e-1 2.908312078298e-1 5.561782723016e-1 5.635813951868e-2 5.680381807858e-2 5.944008506979e-2 6.168918311211e-2 4.939179245390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980365878952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946154252650e-1 5.857584428266e-1 3.957813525266e-1 5.804699961337e-1 3.853283218532e-1 5.052524348919e-1 2.872909649426e-1 5.638584783128e-1 5.314224408075e-2 5.060946899808e-2 6.476616475557e-2 6.395726706802e-2 4.953531729745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019289717799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884193532342e-1 5.116540183869e-1 4.567938279415e-1 7.638045218004e-1 4.623584194185e-1 4.994987872130e-1 1.873255594275e-1 4.854126629494e-1 4.767651629179e-2 3.269291049170e-2 6.098205583895e-3 3.023652166817e-2 4.731841339167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989569624792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762329189557e-1 5.197522551238e-1 4.510754171236e-1 7.533371357152e-1 4.325835485585e-1 5.024223951263e-1 1.786752128872e-1 5.122931527241e-1 4.764871975380e-2 3.187058252349e-2 2.767651771120e-3 3.399688449282e-2 4.691375003614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997062505183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750739083946e-1 5.208469616023e-1 4.424167833032e-1 7.503524043773e-1 4.506442317005e-1 5.052173935337e-1 1.807118087568e-1 5.040845687847e-1 4.656494814238e-2 3.506538244607e-2 3.158352341196e-3 3.439459725245e-2 4.853116454824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007524850364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923196895064e-1 5.116851129888e-1 4.302315024168e-1 7.455092061564e-1 4.724399143971e-1 5.154742517329e-1 1.882948395465e-1 4.859654351385e-1 4.638838153679e-2 3.487717887194e-2 6.432718784727e-3 2.874227940613e-2 4.916433988141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973278978857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925661915122e-1 5.855832782637e-1 3.979536528740e-1 5.712383922454e-1 3.849252480533e-1 5.457258225322e-1 2.931075999246e-1 5.248562125237e-1 4.916892841061e-2 5.798405149332e-2 6.790625339810e-2 5.126794254641e-2 5.099540507970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020269657190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960177304758e-1 5.077622375113e-1 4.594582947437e-1 7.690528812447e-1 4.536962556808e-1 5.025605639057e-1 1.782730676452e-1 4.915159009265e-1 4.865740496477e-2 3.261496674869e-2 3.823086782728e-3 2.992257645518e-2 4.691469010532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019201816875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977978434145e-1 5.069470401538e-1 4.641976467262e-1 7.566200917100e-1 4.597846975785e-1 4.782280556137e-1 1.837203629833e-1 5.096089579076e-1 4.534519991600e-2 2.717353328333e-2 4.934260001537e-3 3.580954777207e-2 4.903457981415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993264778087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880490762213e-1 5.856625811090e-1 3.895472624640e-1 5.930972534892e-1 3.967197061654e-1 5.401858551259e-1 3.019647702147e-1 5.081957804170e-1 5.120811325530e-2 6.257203197063e-2 5.851123056189e-2 6.013401368672e-2 5.741710340609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035410742372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122007213969e-1 5.003993036785e-1 4.624768842993e-1 7.665945990933e-1 4.804999018610e-1 5.006672921072e-1 1.872388150856e-1 4.648806491661e-1 4.854481212116e-2 3.027050380577e-2 9.539356691828e-3 2.586784487201e-2 4.623005819333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014576789603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951827989823e-1 5.095606136583e-1 4.547867985706e-1 7.603110926694e-1 4.651462198576e-1 5.043626905639e-1 1.812581141077e-1 4.829117731006e-1 4.740788170699e-2 3.286144372736e-2 5.215872172444e-3 2.864493215463e-2 4.692655833156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990797993563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940074028291e-1 5.847679078680e-1 3.875695344581e-1 5.964520098866e-1 3.951476397303e-1 5.013494094062e-1 2.917574772909e-1 5.547859720406e-1 5.778578793916e-2 5.861659575099e-2 5.749107058813e-2 6.111288537396e-2 4.995430040053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975947895856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923452145266e-1 5.870487692739e-1 4.017766755626e-1 5.675782592066e-1 3.876643233319e-1 5.055398493190e-1 2.912902904875e-1 5.632708192320e-1 5.171502267375e-2 4.756448552913e-2 6.777770685207e-2 6.378277968084e-2 4.859370017953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012502540378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888566130242e-1 5.119568160131e-1 4.587365722872e-1 7.542973152143e-1 4.604016083288e-1 5.008750078788e-1 1.909341180559e-1 4.845990070222e-1 4.805039697008e-2 3.108717042490e-2 6.945060928493e-3 2.937503593654e-2 4.638781829366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997005289275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776415635142e-1 5.189542335683e-1 4.476667545712e-1 7.604113019763e-1 4.433354834406e-1 5.062708109241e-1 1.740958186713e-1 5.046524313596e-1 4.805673190881e-2 3.235721839110e-2 1.845794346982e-3 3.479818169980e-2 4.691896490272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999659923756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820572974300e-1 5.166173542873e-1 4.433279951193e-1 7.570550632216e-1 4.521779236947e-1 5.003994135295e-1 1.771959159118e-1 5.053777117483e-1 4.563178331022e-2 3.340256581329e-2 2.763643933385e-3 3.478746603742e-2 4.886578971936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994676560464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772414303326e-1 5.196211911154e-1 4.369893518971e-1 7.492135865194e-1 4.494135011659e-1 5.060116528133e-1 1.801417681509e-1 5.086526241293e-1 4.556258711281e-2 3.348598410417e-2 2.691743242658e-3 3.572214152608e-2 4.992899835483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014579648398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943179629681e-1 5.092676892826e-1 4.459224534305e-1 7.588239276116e-1 4.772589898571e-1 5.080235338493e-1 1.845791023575e-1 4.759136425525e-1 4.719195109265e-2 3.226900888502e-2 6.727058007555e-3 2.739372954353e-2 4.689059896023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012411513750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960354904311e-1 5.089821332259e-1 4.480929062124e-1 7.464687038511e-1 4.676485045235e-1 5.049333630052e-1 1.883270208548e-1 4.890427127753e-1 4.730287428973e-2 3.416869594309e-2 5.958475834015e-3 2.793999868960e-2 4.751063411397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023765977120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968517421509e-1 5.065565824403e-1 4.666193812447e-1 7.724061225014e-1 4.535876131160e-1 4.766059461916e-1 1.783232038787e-1 5.106820899913e-1 4.631141633240e-2 2.645415058398e-2 4.492075659594e-3 3.557050390610e-2 4.930514912305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986358105998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904297203651e-1 5.885870607822e-1 3.855838675821e-1 5.739552667312e-1 4.124092881385e-1 5.455909905097e-1 2.939397164954e-1 5.133073200753e-1 4.846861115129e-2 6.273888876242e-2 6.390273381864e-2 5.375323487761e-2 5.369140670900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974844671661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866274111391e-1 5.913490618442e-1 3.921364640880e-1 5.842284438610e-1 3.766575328964e-1 5.483279128670e-1 2.838733457947e-1 5.310512663403e-1 5.125365297870e-2 5.644029888655e-2 5.922629535478e-2 6.133807465174e-2 5.233491095875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978894141651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944516857611e-1 5.831268916824e-1 3.890662612011e-1 5.857367711448e-1 3.967818509994e-1 5.451952846415e-1 2.917177942179e-1 5.147046036640e-1 4.977558830980e-2 5.867873088213e-2 6.397004194814e-2 5.340746236770e-2 5.228117483139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990627082664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914822771977e-1 5.838254763912e-1 3.975891697940e-1 5.837898946857e-1 3.946611343740e-1 5.364572958976e-1 3.018805952697e-1 5.144129077226e-1 5.108131037141e-2 6.299424880468e-2 6.147472789200e-2 5.681414162800e-2 5.416390263510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034583476114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126352526932e-1 5.000989400953e-1 4.665394241014e-1 7.737756311126e-1 4.666486325869e-1 4.767683339225e-1 1.765596358797e-1 5.008320563356e-1 4.700444387921e-2 2.670173124678e-2 7.453287749622e-3 3.096146993096e-2 4.860463658021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999565916277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741751378609e-1 5.190011032003e-1 4.450942049216e-1 7.526626436398e-1 4.465788056135e-1 4.996312736309e-1 1.841307543745e-1 5.088180900241e-1 4.668251241152e-2 3.455902962634e-2 2.260699866487e-3 3.764400822332e-2 4.832765288396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995300695431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770617333617e-1 5.184644417110e-1 4.506183304687e-1 7.515391381341e-1 4.345650997297e-1 5.017000336358e-1 1.812748453168e-1 5.131918546666e-1 4.746476155074e-2 3.360824550115e-2 2.911270293173e-3 3.572252701397e-2 4.717841404722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012808657815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901862448253e-1 5.117684619609e-1 4.431205897290e-1 7.524489003028e-1 4.686977309570e-1 5.152933620543e-1 1.871398379266e-1 4.798955300086e-1 4.975054838520e-2 3.506794446379e-2 5.583805376585e-3 2.804999040993e-2 4.580571141551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010103957814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912232587872e-1 5.112536924706e-1 4.437348015841e-1 7.558086878411e-1 4.634740732381e-1 5.159208926209e-1 1.841252939944e-1 4.815671801254e-1 4.996961557138e-2 3.404081620785e-2 5.306456318027e-3 2.816494112036e-2 4.551424793458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974507605301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901592829554e-1 5.877597020349e-1 3.879746954780e-1 5.751191344883e-1 3.869168363464e-1 5.493162918558e-1 2.919799609507e-1 5.268184830157e-1 5.029268865393e-2 5.876410023494e-2 6.576792089473e-2 5.246293819539e-2 5.117557019641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996820761366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795589088131e-1 5.168099890408e-1 4.556036024611e-1 7.521589650009e-1 4.444247398355e-1 5.010957331450e-1 1.844170109003e-1 4.970442456852e-1 4.873354701837e-2 3.592867315859e-2 3.474941068521e-3 3.238264179640e-2 4.518776344197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997849979002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792569266911e-1 5.171014636841e-1 4.438831453256e-1 7.623080153913e-1 4.487558097095e-1 5.011254731235e-1 1.768197097295e-1 5.046827819205e-1 4.679681070569e-2 3.291806683195e-2 2.741296974658e-3 3.408005953871e-2 4.738041937631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999886493778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770026001670e-1 5.191161622950e-1 4.424672713887e-1 7.575250499631e-1 4.526265432035e-1 5.057345579977e-1 1.767880111753e-1 5.029315673521e-1 4.671291174208e-2 3.495476230664e-2 2.160967923347e-3 3.379413282488e-2 4.807195543828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996212764214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804538857424e-1 5.172660327917e-1 4.512642841595e-1 7.596972206085e-1 4.385118034087e-1 5.019080546781e-1 1.746736760261e-1 5.077733280609e-1 4.771990094674e-2 3.522963567212e-2 2.085844359652e-3 3.296047054524e-2 4.666862721439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001551390506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819682701456e-1 5.154993362342e-1 4.486879589687e-1 7.679998006816e-1 4.469428175844e-1 4.973671784790e-1 1.722786026298e-1 5.056250299701e-1 4.630613478040e-2 3.540477250074e-2 2.114864941972e-3 3.353383342539e-2 4.782279016428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997921427999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839095140151e-1 5.153044807383e-1 4.486187588255e-1 7.652314466100e-1 4.490274305263e-1 5.078270231654e-1 1.674061540305e-1 4.964351195399e-1 4.847243415143e-2 3.579805415825e-2 1.969940265149e-3 3.249977444188e-2 4.542129753108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000152690961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843750265862e-1 5.147548054373e-1 4.439961139403e-1 7.692558778350e-1 4.522183503188e-1 5.097058896447e-1 1.678595359556e-1 4.943185532628e-1 4.876492940873e-2 3.586616512396e-2 1.689857040912e-3 3.192028556511e-2 4.542730084149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992566424071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774466708384e-1 5.180006081207e-1 4.496656990398e-1 7.483569204451e-1 4.446677561279e-1 5.059152941085e-1 1.860490283729e-1 4.969840236652e-1 4.908968260308e-2 3.587108435832e-2 2.974331410513e-3 3.179937036643e-2 4.574595461450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013488427283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907112093987e-1 5.108249861982e-1 4.764226046990e-1 7.508270822613e-1 4.409169600566e-1 4.676741268683e-1 1.916956797842e-1 5.224561508402e-1 4.579315935626e-2 2.516555473862e-2 6.731324315405e-3 3.568373467506e-2 4.858585409122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999289924821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770470125179e-1 5.185045738908e-1 4.448478857912e-1 7.608414012168e-1 4.451707928491e-1 5.033310848341e-1 1.759650852021e-1 5.072719874585e-1 4.731854121470e-2 3.331475795415e-2 1.942376466091e-3 3.611979157149e-2 4.761463385379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992990982389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808712719532e-1 5.182621073090e-1 4.496392653800e-1 7.468697504687e-1 4.459373578491e-1 4.984347428005e-1 1.819944148904e-1 5.072390731116e-1 4.696640714148e-2 3.242431503386e-2 3.940018259562e-3 3.313977202094e-2 4.727248617031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016583489704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982701274148e-1 5.053578026738e-1 4.916056568711e-1 7.447789977253e-1 4.482575296660e-1 4.548020134639e-1 1.977188631367e-1 5.143970507745e-1 4.540219960244e-2 2.513435814742e-2 8.592746001001e-3 3.477410522875e-2 4.749203899856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995436527359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756938783413e-1 5.193813616018e-1 4.469334279956e-1 7.465655232410e-1 4.401861872794e-1 5.078361889790e-1 1.869971406810e-1 5.046787764838e-1 4.872336839486e-2 3.619615634481e-2 3.248440514992e-3 3.295823620083e-2 4.603784130105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991742876694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760168189339e-1 5.212662625755e-1 4.424425461621e-1 7.502485074202e-1 4.441725157317e-1 5.043686348866e-1 1.782661761429e-1 5.105597436638e-1 4.763590413851e-2 3.252795541430e-2 2.571587381899e-3 3.380547862227e-2 4.786074562026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998863064926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752860371189e-1 5.199305328648e-1 4.513486650172e-1 7.497854394497e-1 4.399840903100e-1 4.999200676105e-1 1.804305068356e-1 5.133841758036e-1 4.711388292466e-2 3.213397268478e-2 2.853197507428e-3 3.885348901215e-2 4.783900778637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025156719679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057373678226e-1 5.004811253456e-1 4.787747373018e-1 7.760707708573e-1 4.515616739020e-1 4.650252159323e-1 1.771043092475e-1 5.084514448980e-1 4.583089680688e-2 2.650180195561e-2 6.438836447193e-3 3.530334007079e-2 4.787519909132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997392153045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778866146420e-1 5.186485384704e-1 4.444524609856e-1 7.577365195943e-1 4.445438577092e-1 5.050487248807e-1 1.784768945646e-1 5.068707786991e-1 4.709399789102e-2 3.430189969823e-2 2.057903672232e-3 3.264550190699e-2 4.762846033025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994818998372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810954219458e-1 5.170535813914e-1 4.455317807946e-1 7.597049524829e-1 4.443511076391e-1 5.046384555945e-1 1.752418924987e-1 5.045887278244e-1 4.777740267165e-2 3.347430535149e-2 2.485200071648e-3 3.216902333156e-2 4.670714677395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003416063429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831616142767e-1 5.154299505803e-1 4.534152810385e-1 7.528642432623e-1 4.457121425115e-1 5.014551466839e-1 1.779206193751e-1 5.049968311756e-1 4.815745262807e-2 3.314365319803e-2 3.133668490212e-3 3.740064782684e-2 4.662481238234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022434455695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033929583316e-1 5.033323202148e-1 4.822925878774e-1 7.583501846671e-1 4.533616367436e-1 4.632901883467e-1 1.873709157053e-1 5.100273099393e-1 4.543636080335e-2 2.542063279447e-2 7.429412418837e-3 3.495729523735e-2 4.777265261530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996417915637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803785813844e-1 5.170686615249e-1 4.491619278853e-1 7.549933622022e-1 4.450485294685e-1 5.044199832157e-1 1.783651976297e-1 5.021312995064e-1 4.823719507004e-2 3.492926506023e-2 2.935758992627e-3 3.244006519210e-2 4.630808850542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994101488701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803136014681e-1 5.181245117484e-1 4.447521746068e-1 7.596807241035e-1 4.474032613013e-1 5.033360427013e-1 1.720393836112e-1 5.062287969870e-1 4.696828290034e-2 3.293003703452e-2 1.973275743211e-3 3.262577115745e-2 4.772562533807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993460295740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781596292378e-1 5.189233403430e-1 4.497548460827e-1 7.526849449620e-1 4.449342427188e-1 4.979865792526e-1 1.800502611574e-1 5.067443987433e-1 4.730610501753e-2 3.246938970135e-2 3.581409676350e-3 3.390831822526e-2 4.695683062230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995776035356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772838445774e-1 5.177876097622e-1 4.579989580915e-1 7.475174750079e-1 4.445049447459e-1 4.960673221582e-1 1.887280506434e-1 4.989892192427e-1 4.838029742162e-2 3.525006346223e-2 4.868127984574e-3 3.307242099437e-2 4.532770126386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011444671028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905186717086e-1 5.109625353272e-1 4.724346856928e-1 7.594702934518e-1 4.448508094510e-1 4.685881338516e-1 1.854083041478e-1 5.181227375871e-1 4.567536380272e-2 2.581876323549e-2 6.368222543832e-3 3.472486390969e-2 4.850128631869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996602138348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775428134365e-1 5.187948764308e-1 4.435748017931e-1 7.526448989377e-1 4.497464682210e-1 5.084870579399e-1 1.786190177818e-1 5.016367391539e-1 4.804039286591e-2 3.451338687421e-2 2.707202205866e-3 3.391326560755e-2 4.638121709924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997658628779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799256357753e-1 5.176612825583e-1 4.460398644658e-1 7.664594084916e-1 4.488885216694e-1 5.058641892314e-1 1.707667108095e-1 4.996255535964e-1 4.833289152078e-2 3.383252168866e-2 1.934564845716e-3 3.193345311745e-2 4.639403100820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001046711812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762805265667e-1 5.193096518695e-1 4.517438840795e-1 7.576274465225e-1 4.455223617837e-1 4.949431253778e-1 1.814343403747e-1 5.067407618518e-1 4.622112260511e-2 3.566618483665e-2 3.105662768568e-3 3.433359534124e-2 4.811804783406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002233128734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831255325815e-1 5.153217825313e-1 4.467054758349e-1 7.607670256209e-1 4.522749390214e-1 4.978620887748e-1 1.753972294368e-1 5.040271597744e-1 4.643246804892e-2 3.365000017345e-2 2.643556154708e-3 3.617343043371e-2 4.785244034724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994215339724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756403941286e-1 5.198622341256e-1 4.424349491499e-1 7.503738366167e-1 4.385623124959e-1 5.102325460611e-1 1.807924124109e-1 5.084019699637e-1 4.849669876873e-2 3.440528897880e-2 2.366151655854e-3 3.591886801890e-2 4.672767734970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015991839416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951988362285e-1 5.089532661593e-1 4.393964994557e-1 7.565122577605e-1 4.754065790274e-1 5.128306506895e-1 1.875644396637e-1 4.781046260126e-1 4.794627278647e-2 3.426665757516e-2 5.946751143225e-3 2.681140043563e-2 4.705360247790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983549682376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886684521619e-1 5.871034682469e-1 3.848352644790e-1 5.793263930025e-1 3.973762952757e-1 5.491080126863e-1 2.972819860663e-1 5.175101939254e-1 5.045052958064e-2 6.143065948068e-2 6.292722360274e-2 5.405995661918e-2 5.347124724855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016880514547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897914699142e-1 5.114989127880e-1 4.733527243699e-1 7.567070849622e-1 4.452791935733e-1 4.722954618619e-1 1.871029450852e-1 5.160530173512e-1 4.591013201214e-2 2.531352278610e-2 6.198281047453e-3 3.882589370973e-2 4.855187508558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015654302395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895887165889e-1 5.130994477149e-1 4.747424457452e-1 7.623631320608e-1 4.348760619865e-1 4.727441758158e-1 1.766954735402e-1 5.259670934425e-1 4.656131544250e-2 2.593265986251e-2 4.618611894839e-3 3.920643027106e-2 4.925873802887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979983704850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890897304016e-1 5.874132863946e-1 3.858112248753e-1 5.808843081603e-1 3.868740335420e-1 5.494917634473e-1 2.950817717292e-1 5.235409405657e-1 5.119959861991e-2 5.969908126190e-2 6.281192898808e-2 5.472189202840e-2 5.336414483608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015233284626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953748095250e-1 5.077615951681e-1 4.394699002057e-1 7.584947880402e-1 4.714993085908e-1 5.121131701071e-1 1.878633591437e-1 4.816623197930e-1 4.728581993514e-2 3.371359987396e-2 5.868473191256e-3 2.697280141161e-2 4.715333964071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011750857738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905368000080e-1 5.096586948313e-1 4.559475270849e-1 7.605289223472e-1 4.470481738514e-1 5.050249394182e-1 1.852813313855e-1 4.951709364607e-1 4.899598639633e-2 3.186118614237e-2 6.054929315367e-3 2.932692790324e-2 4.631450259380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995800283348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753136806207e-1 5.204486475216e-1 4.364423840673e-1 7.529747802420e-1 4.523022620296e-1 5.083060654923e-1 1.768458909487e-1 5.077227808569e-1 4.626423558394e-2 3.394924898635e-2 2.282762494011e-3 3.395128677030e-2 4.899625773481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995592045794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757277479436e-1 5.193815344129e-1 4.360073631728e-1 7.568688862081e-1 4.549324283112e-1 5.083531563574e-1 1.765636620871e-1 5.035831857104e-1 4.604443269020e-2 3.398884114181e-2 2.642535485937e-3 3.293166013278e-2 4.856661213984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016730702032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975275413912e-1 5.087850556296e-1 4.630941927238e-1 7.550842566006e-1 4.498110459188e-1 5.096025399671e-1 1.812007894054e-1 4.880955629896e-1 5.013693039373e-2 3.463546140684e-2 4.780434602751e-3 2.821868061481e-2 4.575821038741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036929188331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089297062355e-1 5.054964394682e-1 4.677719077117e-1 7.631225760301e-1 4.945631624743e-1 5.002693496321e-1 1.798263450456e-1 4.554916816876e-1 4.920980564139e-2 3.008507585732e-2 1.125428959393e-2 2.486801317659e-2 4.604083577643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976670834175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887485104727e-1 5.896264862932e-1 3.903202109880e-1 5.666364799352e-1 3.977525311890e-1 5.201830276074e-1 2.873845485363e-1 5.568694243397e-1 5.282410326062e-2 5.059545856751e-2 6.438472556332e-2 6.247939796409e-2 4.886592945795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995185579094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950980780023e-1 5.857499221233e-1 3.922372872993e-1 5.862287357924e-1 3.994659859919e-1 5.107366674752e-1 2.937305552323e-1 5.473356399492e-1 5.715019406464e-2 5.906552364767e-2 5.828743185413e-2 6.156989355941e-2 4.852966410214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024924681192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998531253044e-1 5.074339233926e-1 4.637511789853e-1 7.543241978922e-1 4.585741107644e-1 5.036243704909e-1 1.830839694798e-1 4.889378800906e-1 4.965023321558e-2 3.391003925618e-2 4.803178547878e-3 2.982170155336e-2 4.715677221851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990758131718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983255396863e-1 5.812413269197e-1 3.968834363140e-1 5.989000539697e-1 3.802998147028e-1 5.380600862006e-1 2.941183190554e-1 5.228296444834e-1 5.221148724329e-2 5.744009883495e-2 5.667575314735e-2 5.891504037141e-2 5.485753078905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976046631710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871296250397e-1 5.896121841494e-1 3.872427014564e-1 5.504483113104e-1 4.137772570086e-1 5.449936188581e-1 3.049520438669e-1 5.138883810434e-1 4.709742799182e-2 6.276278754943e-2 6.895067703482e-2 5.210293489716e-2 5.308868150369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021312903090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001867061085e-1 5.050574643160e-1 4.705300637679e-1 7.610343479975e-1 4.518153636181e-1 4.738637049046e-1 1.848319491765e-1 5.108853845133e-1 4.603762461676e-2 2.619034543047e-2 6.182465149662e-3 3.570882797207e-2 4.898865551882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993723149021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771222104248e-1 5.182857747556e-1 4.556170959321e-1 7.522469077277e-1 4.418672944618e-1 4.950032291805e-1 1.821709075412e-1 5.063359644864e-1 4.765442740465e-2 3.083296661835e-2 3.703056358508e-3 3.632465063493e-2 4.655866349504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979020586335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869114358434e-1 5.906186668863e-1 3.823796232503e-1 5.656206070351e-1 4.142800411702e-1 5.488500113541e-1 2.911771970180e-1 5.193838270765e-1 4.723597489236e-2 6.163332473887e-2 6.599809588057e-2 5.078521985459e-2 5.414656133514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995748814839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013258423113e-1 5.807860818386e-1 4.008577746032e-1 5.935336829528e-1 3.921267444154e-1 5.336014083433e-1 2.943286734102e-1 5.179495825448e-1 5.133239841345e-2 5.764204578840e-2 5.942815037487e-2 5.863249215792e-2 5.420393768466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018681375865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014171448309e-1 5.041453854102e-1 4.951393748132e-1 7.508678758039e-1 4.499707128557e-1 4.492748759776e-1 1.933773770265e-1 5.139201320438e-1 4.505683780269e-2 2.418904756036e-2 8.272181713113e-3 3.562561203992e-2 4.742481798756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995813057655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845117569880e-1 5.160749199468e-1 4.498644003096e-1 7.537737755308e-1 4.487744946936e-1 4.966015702001e-1 1.784719642221e-1 5.045677355092e-1 4.693179301526e-2 3.195980626490e-2 3.512403245417e-3 3.363514907697e-2 4.713328865245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975349778112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835766816922e-1 5.921042258264e-1 3.950845850520e-1 5.640172077742e-1 3.935206663472e-1 5.434264813905e-1 2.968511763455e-1 5.272621020236e-1 4.821491682198e-2 5.901635726817e-2 6.631718610705e-2 5.323757362163e-2 5.272061784132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.029102291031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017335973241e-1 5.089733570745e-1 4.413114964018e-1 7.655366804193e-1 5.085348608960e-1 5.141387942077e-1 1.780526975730e-1 4.508593080944e-1 4.846156566418e-2 3.137109958337e-2 1.048722219767e-2 2.357819821649e-2 4.606341337893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993952193360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781107166353e-1 5.176659355301e-1 4.551302078394e-1 7.430476311060e-1 4.392759858535e-1 5.052173491871e-1 1.891484075443e-1 4.997675627096e-1 4.960140382415e-2 3.549186191663e-2 3.515370101381e-3 3.268033631692e-2 4.529942479606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990400091615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769510891815e-1 5.195141275717e-1 4.483788726744e-1 7.513625605643e-1 4.432909730119e-1 5.031446583727e-1 1.784042807269e-1 5.055459427376e-1 4.766768313926e-2 3.316387782022e-2 3.186376215038e-3 3.324595406064e-2 4.654369553872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034522503772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153493292627e-1 4.984531356854e-1 4.648290157342e-1 7.543027964890e-1 4.800090311903e-1 4.978221183373e-1 1.955500986532e-1 4.679423652443e-1 4.851072978755e-2 2.807694771828e-2 1.147880954392e-2 2.700745494087e-2 4.519067118510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984509229936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.815051000494e-1 5.892598519495e-1 3.939798198105e-1 5.798133025574e-1 3.914829667109e-1 5.384015399026e-1 3.045904543223e-1 5.167232813508e-1 5.067251880592e-2 6.179499527613e-2 6.077833645429e-2 5.961126552584e-2 5.589579722086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021065003542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026832227464e-1 5.044702473512e-1 4.765412674893e-1 7.535022689684e-1 4.548015300690e-1 4.674683402921e-1 1.897495879349e-1 5.094551708514e-1 4.570190683785e-2 2.584733034215e-2 6.799798263371e-3 3.558887455309e-2 4.845545784277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018445919824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968766862487e-1 5.063188972662e-1 4.678778082713e-1 7.542409370197e-1 4.489418735722e-1 4.917106231395e-1 1.945993936846e-1 4.953492969812e-1 4.812555980336e-2 3.060721115717e-2 6.789996463921e-3 3.114801799338e-2 4.585961822277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011624630387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909856097304e-1 5.098752536297e-1 4.582879361903e-1 7.542477815855e-1 4.476514891399e-1 4.971987001885e-1 1.937914254793e-1 4.960553943549e-1 4.805058966185e-2 3.109010736357e-2 6.931058242198e-3 3.114485613432e-2 4.631442868693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991018988478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937529121382e-1 5.825157107054e-1 3.909827005217e-1 5.911312285278e-1 3.959571181319e-1 4.849384808588e-1 2.967729009969e-1 5.669856322487e-1 5.456805981858e-2 5.247534837295e-2 6.365574563884e-2 6.531454238334e-2 5.196860813460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992931220653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037418704940e-1 5.786388819048e-1 3.998318967388e-1 5.911965901739e-1 4.033650906698e-1 4.777661711184e-1 2.974040501503e-1 5.565615176625e-1 5.439461501062e-2 5.134985774167e-2 6.397390721915e-2 6.428202472211e-2 5.042474704676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009063631165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899478236588e-1 5.113069661067e-1 4.566861154730e-1 7.524863998378e-1 4.445003258491e-1 5.008087465857e-1 1.931376688213e-1 4.956683896870e-1 4.879310943897e-2 3.260377738002e-2 6.226450780582e-3 3.080841261316e-2 4.608944493314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016519609795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903042572379e-1 5.113590947701e-1 4.650734465366e-1 7.602976513203e-1 4.431923517186e-1 4.808597419374e-1 1.825224551928e-1 5.205422385929e-1 4.643725146086e-2 2.634753313693e-2 4.743177986944e-3 3.588124526161e-2 4.895916464165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998589683175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758901203862e-1 5.202927684691e-1 4.331123052064e-1 7.562249575717e-1 4.472651391241e-1 5.112960862723e-1 1.789068372160e-1 5.078918206332e-1 4.719928922449e-2 3.415634464342e-2 2.365363356414e-3 3.543090093141e-2 4.855775014064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994543696822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752876939935e-1 5.207130410408e-1 4.445891093798e-1 7.508635085567e-1 4.425272933833e-1 5.018314391153e-1 1.813349831029e-1 5.100212209924e-1 4.669445671787e-2 3.378443354443e-2 3.268321630027e-3 3.510059136679e-2 4.852760399780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016138087980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929617023199e-1 5.094187692644e-1 4.642832763028e-1 7.617177909116e-1 4.436702317840e-1 4.811044197866e-1 1.814413289671e-1 5.192703952611e-1 4.622739872534e-2 2.667717073751e-2 4.641603684820e-3 3.573666159934e-2 4.898733863520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994916953573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742058307826e-1 5.212342528634e-1 4.451237348969e-1 7.525480793330e-1 4.416254722638e-1 5.096476118640e-1 1.778759439230e-1 5.074018273228e-1 4.836112541642e-2 3.424070779874e-2 2.239671268501e-3 3.344036356432e-2 4.697233227600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992771369520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754350043795e-1 5.201940832872e-1 4.454365222245e-1 7.520422093155e-1 4.363733654632e-1 5.041978110309e-1 1.784479245646e-1 5.155203615692e-1 4.765507472622e-2 3.319882805128e-2 2.392514730668e-3 3.428099479717e-2 4.759667537968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996890358386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774989612867e-1 5.182037171137e-1 4.463164143715e-1 7.613749420228e-1 4.418224413100e-1 5.037057664653e-1 1.744944410441e-1 5.088922479760e-1 4.705406476886e-2 3.307827824286e-2 1.877296566205e-3 3.503466716167e-2 4.753712005591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998011291493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798311033727e-1 5.176834191571e-1 4.446536174859e-1 7.622841789565e-1 4.436311618720e-1 5.065065520856e-1 1.718560240449e-1 5.081222415205e-1 4.693211181990e-2 3.283665174788e-2 1.665750229407e-3 3.428125325410e-2 4.772722594611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020795196020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964795482882e-1 5.077299800024e-1 4.664354931030e-1 7.622824397728e-1 4.508537302981e-1 5.031555721646e-1 1.799530714641e-1 4.892824361422e-1 5.007060748576e-2 3.487835525066e-2 5.004598213747e-3 2.872104150702e-2 4.594832232765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992915186211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743601824640e-1 5.199186922507e-1 4.359630754686e-1 7.529411971879e-1 4.518768507439e-1 5.117604675500e-1 1.812497801275e-1 4.996495524661e-1 4.728827589242e-2 3.562816457641e-2 2.894289156213e-3 3.193225064815e-2 4.745240767876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017650444892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965852045777e-1 5.070249729784e-1 4.543026894716e-1 7.483473400346e-1 4.784818659993e-1 5.068253217770e-1 1.933685473310e-1 4.711775396616e-1 4.747154970714e-2 3.225996304832e-2 7.459549976717e-3 2.826860009290e-2 4.607730023558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997910450251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.009273665331e-1 5.801670577101e-1 3.958681890728e-1 6.018863075629e-1 3.915530673577e-1 5.086181793971e-1 2.934712819527e-1 5.436249875789e-1 5.859834178367e-2 6.192521877217e-2 5.586589228223e-2 5.593382890714e-2 4.947073134088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018980342776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915072700287e-1 5.128357624526e-1 4.694949125440e-1 7.515821562176e-1 4.680556805553e-1 4.956814447757e-1 1.878263990482e-1 4.796266250284e-1 4.813993932627e-2 3.340960580681e-2 7.223795203547e-3 2.698274086085e-2 4.661401092749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982109963795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908510887467e-1 5.880341293956e-1 4.150187405724e-1 5.587781809692e-1 3.890593049509e-1 5.049324550505e-1 2.980225039174e-1 5.561813555301e-1 5.215083800999e-2 4.860400023747e-2 6.882542583394e-2 6.506144328478e-2 4.659049729627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994485548504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.005112357953e-1 5.802562936534e-1 3.944606241814e-1 6.035735011330e-1 3.908395864672e-1 5.115036257591e-1 2.901842018494e-1 5.436026381954e-1 5.861567884412e-2 6.204104232737e-2 5.465478297573e-2 5.492968174802e-2 4.931265557464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016989945109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973718282922e-1 5.060695915495e-1 4.556178509676e-1 7.506124991197e-1 4.818920952399e-1 5.059351551762e-1 1.925332141144e-1 4.659438647649e-1 4.743968152456e-2 3.296584655941e-2 7.717804117412e-3 2.742263604645e-2 4.546787763707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993999279909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822415101168e-1 5.169902073381e-1 4.499849397055e-1 7.596367285757e-1 4.432405871013e-1 5.012696349146e-1 1.726770304077e-1 5.070214618899e-1 4.730939144931e-2 3.173244422853e-2 2.303153655450e-3 3.238389168689e-2 4.720829883894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991560574100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768088936411e-1 5.191974033727e-1 4.375045471317e-1 7.504366513840e-1 4.482705216000e-1 5.079699839594e-1 1.821325269698e-1 5.051791938089e-1 4.608994401257e-2 3.297688722153e-2 2.965447210892e-3 3.327592663072e-2 4.875264715635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995283158686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791850677386e-1 5.189660622906e-1 4.404077285208e-1 7.500216368247e-1 4.542473745927e-1 5.056549838941e-1 1.800980536542e-1 5.024810183212e-1 4.581957703796e-2 3.334582453648e-2 3.465073394125e-3 3.302442384446e-2 4.856633403639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994394944309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772537966880e-1 5.188411739117e-1 4.486575023260e-1 7.549106083618e-1 4.389173746369e-1 5.075147879959e-1 1.773044147438e-1 5.062784928818e-1 4.824258631219e-2 3.353573510379e-2 2.631806754721e-3 3.351921748735e-2 4.678744710501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994211167584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821083507466e-1 5.168311738246e-1 4.478291011364e-1 7.604013597192e-1 4.460375902975e-1 4.997055630591e-1 1.724087086087e-1 5.072513937476e-1 4.656502609348e-2 3.247584208741e-2 2.131403311381e-3 3.262194489098e-2 4.784371006129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995923132438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812287818891e-1 5.172860574268e-1 4.446059392222e-1 7.600520982790e-1 4.483448883192e-1 5.072244083265e-1 1.727938939541e-1 5.034437421237e-1 4.740974814531e-2 3.225653222447e-2 1.805274353686e-3 3.224096205851e-2 4.723080611534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994991568758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795936763179e-1 5.174807559115e-1 4.495609352452e-1 7.545484628159e-1 4.465070008776e-1 5.021671485187e-1 1.794575036013e-1 5.022167516621e-1 4.767500416353e-2 3.243904594559e-2 3.023457692153e-3 3.369064153754e-2 4.663118446883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019213074938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004015072267e-1 5.059249519622e-1 4.797028425942e-1 7.528406760229e-1 4.494078667042e-1 4.657871892732e-1 1.878762172362e-1 5.150055986407e-1 4.546624417115e-2 2.506840499881e-2 6.443502537289e-3 3.659402971695e-2 4.869404385404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996543169570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774560147189e-1 5.191664545636e-1 4.435105243461e-1 7.548163753284e-1 4.475845925097e-1 5.070594705343e-1 1.784365756842e-1 5.036331843639e-1 4.824687920556e-2 3.365773272362e-2 2.603022515030e-3 3.369599910090e-2 4.667634397630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995097086741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799324502816e-1 5.175656318138e-1 4.502575336506e-1 7.559780222533e-1 4.418116213346e-1 5.021985944158e-1 1.780246755429e-1 5.051921385034e-1 4.794846822004e-2 3.343358706005e-2 2.897867084385e-3 3.320895549445e-2 4.664754108585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019547848802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992873820565e-1 5.068373398987e-1 4.533235481510e-1 7.541192796400e-1 4.783750114438e-1 5.001754445751e-1 1.874185626341e-1 4.780695547656e-1 4.712409400231e-2 3.284187116400e-2 6.394486202211e-3 2.863832362758e-2 4.694295064130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994903620775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941346648466e-1 5.848737721427e-1 3.908553300902e-1 5.914113163854e-1 4.058347616885e-1 5.364081638319e-1 2.933441095192e-1 5.135852472548e-1 4.964921951904e-2 6.326922615871e-2 5.719749908141e-2 5.768449596731e-2 5.665581428968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997363854160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742928354458e-1 5.205957795232e-1 4.493655007259e-1 7.574373601065e-1 4.416212846261e-1 4.997721541415e-1 1.804962632502e-1 5.070779201165e-1 4.772734493213e-2 3.425327645158e-2 2.267518474496e-3 3.519939924905e-2 4.725721711736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008759486416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865309872306e-1 5.148869352578e-1 4.752393946251e-1 7.533102006616e-1 4.424658695345e-1 4.674280033105e-1 1.856785272958e-1 5.214713741292e-1 4.573711871347e-2 2.490711157706e-2 6.459859118292e-3 3.569643212312e-2 4.894767283910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972443695857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932254476730e-1 5.887786279348e-1 3.984833957145e-1 5.701575591691e-1 3.862256286724e-1 5.459599328218e-1 2.842502398209e-1 5.281879616900e-1 5.006514848061e-2 5.545721878341e-2 6.514951568532e-2 5.616484960836e-2 5.033816980291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037298186358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164437602338e-1 4.971061556461e-1 4.746724900258e-1 7.731911596782e-1 4.713442924603e-1 4.688536220900e-1 1.805072152903e-1 4.951467538444e-1 4.623536835728e-2 2.663138115231e-2 9.173401698358e-3 2.951419389551e-2 4.847839198578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021798109354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926847802549e-1 5.104469409367e-1 4.472194837375e-1 7.682345694986e-1 4.698573817831e-1 5.024528274663e-1 1.764718552993e-1 4.884101373802e-1 4.739534137470e-2 3.684530015994e-2 4.920035102792e-3 2.884651596168e-2 4.801294039811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005779114161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823057109370e-1 5.144364151958e-1 4.438172835689e-1 7.719755781363e-1 4.528140437979e-1 5.012553823225e-1 1.732071398210e-1 4.999493525695e-1 4.648995999597e-2 3.433158665743e-2 1.756567195506e-3 3.573527561897e-2 4.770481834460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000235373592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776239327632e-1 5.176304199424e-1 4.474809004685e-1 7.514178873215e-1 4.516230364793e-1 4.990129396031e-1 1.837590469695e-1 5.032537081669e-1 4.682704728079e-2 3.498363957422e-2 2.907899462940e-3 3.610631535872e-2 4.760860020065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993515180007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764554071622e-1 5.200169970779e-1 4.458842901965e-1 7.507045889501e-1 4.422139395417e-1 5.098523387211e-1 1.799710060576e-1 5.023351874351e-1 4.914343017799e-2 3.378804025743e-2 2.472319943578e-3 3.448239186729e-2 4.619524261895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982458737023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890031097328e-1 5.868048134533e-1 3.861301937316e-1 5.902972589070e-1 3.898288498996e-1 5.474141821472e-1 2.885992264983e-1 5.231251523317e-1 5.044499000336e-2 6.096327738586e-2 5.890504844548e-2 5.632745851234e-2 5.461517597471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982106558912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920779242469e-1 5.871507356857e-1 3.876801648180e-1 5.799679599396e-1 3.935442551789e-1 5.488963271168e-1 2.900123847543e-1 5.211733586897e-1 5.042384223246e-2 5.946041269392e-2 6.431250124838e-2 5.546457559108e-2 5.194211671600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013907188258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912236904800e-1 5.120816660002e-1 4.705581609390e-1 7.613787092427e-1 4.431487217785e-1 4.724056998569e-1 1.806330165262e-1 5.212280936098e-1 4.631463538939e-2 2.547262018292e-2 5.188005999757e-3 3.530643842768e-2 4.896772982497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996903652012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775502837754e-1 5.185274593701e-1 4.468014095846e-1 7.536183398171e-1 4.448881951480e-1 5.060573612659e-1 1.791349329767e-1 5.057886575262e-1 4.798302947793e-2 3.337716363415e-2 2.440136679820e-3 3.398893204954e-2 4.674775070702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997482156179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793688785706e-1 5.180572398259e-1 4.413160656298e-1 7.590820676180e-1 4.444643608541e-1 5.082218581297e-1 1.753958213797e-1 5.080239927346e-1 4.721894198541e-2 3.308100662989e-2 1.855209192790e-3 3.342536108464e-2 4.797135254356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012661687604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914388579993e-1 5.107438418193e-1 4.407999788116e-1 7.561771962362e-1 4.703288696178e-1 5.138865314907e-1 1.833244041997e-1 4.845248195823e-1 4.792401083412e-2 3.345693216496e-2 5.146398955552e-3 2.785731378495e-2 4.705253210766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994996299917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778455798955e-1 5.191043930551e-1 4.482035182625e-1 7.540214735691e-1 4.409215532854e-1 5.087351044692e-1 1.768477812286e-1 5.046842284626e-1 4.853567913375e-2 3.375536303404e-2 2.536463547610e-3 3.333900878272e-2 4.646615319059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993572440756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805675102042e-1 5.181551021239e-1 4.403850446616e-1 7.516493774431e-1 4.500330299348e-1 5.045623507299e-1 1.785117195815e-1 5.057865065545e-1 4.571800022299e-2 3.313562746510e-2 3.096994810621e-3 3.306570478619e-2 4.890547223797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979534637448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931292002729e-1 5.854386861510e-1 4.226809860891e-1 5.612538965039e-1 3.910055122648e-1 4.970757825507e-1 2.950299160649e-1 5.559248083891e-1 5.162386285957e-2 4.700889334231e-2 6.892251061748e-2 6.351140661801e-2 4.692917572405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016969133271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947019011415e-1 5.101606064989e-1 4.625077995194e-1 7.525732308380e-1 4.658324049159e-1 5.005004957904e-1 1.863949454601e-1 4.827764529708e-1 4.753399782568e-2 3.211674627796e-2 6.971044334653e-3 2.826712344719e-2 4.663238425067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997969474972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756400942387e-1 5.197772838909e-1 4.441134125358e-1 7.592936941664e-1 4.437646858913e-1 5.070099987857e-1 1.754909202096e-1 5.085427414172e-1 4.764871665415e-2 3.466626725603e-2 1.722021496296e-3 3.268193048149e-2 4.761770794893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001676278292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796288894472e-1 5.163342146437e-1 4.482616168582e-1 7.638016297528e-1 4.424510620548e-1 5.057178715668e-1 1.767034148168e-1 5.039218112027e-1 4.824357060876e-2 3.545417724675e-2 2.115687070366e-3 3.280916023436e-2 4.623317278894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996502266464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765852923172e-1 5.188744568100e-1 4.380359014680e-1 7.542673415039e-1 4.510810351771e-1 5.122639156294e-1 1.796229070873e-1 4.996749742755e-1 4.772211373284e-2 3.603723429084e-2 2.699404265722e-3 3.257177866577e-2 4.706591124030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018108701244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962493277863e-1 5.067944238135e-1 4.640745020607e-1 7.671482404676e-1 4.498103786752e-1 5.030971684845e-1 1.795310138239e-1 4.881219900365e-1 4.950987190700e-2 3.350923605747e-2 5.601380626380e-3 2.915586852991e-2 4.550529897493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002657177761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823931062285e-1 5.162280460954e-1 4.510312749918e-1 7.615449140986e-1 4.407499878213e-1 5.080238995583e-1 1.736287099791e-1 5.029160847285e-1 4.938848014718e-2 3.659581752932e-2 1.911306221632e-3 3.284549926375e-2 4.540005109803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998154213554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756056429107e-1 5.197343208096e-1 4.454061514050e-1 7.596328076100e-1 4.479486584234e-1 5.036969347736e-1 1.740304464410e-1 5.067645598759e-1 4.717829470946e-2 3.594448335341e-2 1.810397854964e-3 3.268201825333e-2 4.771949713346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013898305578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924572193264e-1 5.103660123639e-1 4.434436035662e-1 7.522954404986e-1 4.744365708284e-1 5.111856244381e-1 1.860931054073e-1 4.813148832332e-1 4.771343689325e-2 3.375829094207e-2 6.082800347363e-3 2.763025526504e-2 4.712106246819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998340599568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797262814539e-1 5.176106529903e-1 4.398301981778e-1 7.599591514002e-1 4.456174491696e-1 5.081190081128e-1 1.752100757458e-1 5.080517931967e-1 4.683175535305e-2 3.364747344042e-2 1.829857646635e-3 3.365202302203e-2 4.825487985863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997569296015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799808483707e-1 5.172410120373e-1 4.421794955243e-1 7.615070115776e-1 4.466775583426e-1 5.061903221610e-1 1.732527694444e-1 5.073549102832e-1 4.701245814047e-2 3.345631102221e-2 1.738853284439e-3 3.324774752155e-2 4.772999830540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998689089026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797125777952e-1 5.174612907468e-1 4.436842168561e-1 7.587357157855e-1 4.417021806517e-1 5.073438997260e-1 1.768191625590e-1 5.092425779065e-1 4.788840335051e-2 3.268666632539e-2 2.046388794224e-3 3.421226447415e-2 4.715374405534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988582730762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912724163944e-1 5.859630778232e-1 4.011134010980e-1 5.897515257008e-1 3.867350715934e-1 5.369477742045e-1 2.921020874398e-1 5.217599477229e-1 5.088239203668e-2 5.925752345460e-2 5.953538719502e-2 5.946519013514e-2 5.379693596303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974346820618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905301133695e-1 5.867109450809e-1 3.831961587722e-1 5.768919718909e-1 4.015588982059e-1 5.502859746205e-1 2.882211168116e-1 5.204323865936e-1 4.845786096975e-2 6.053990899572e-2 6.345438708133e-2 5.144243830537e-2 5.262465992120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016212018951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931446508658e-1 5.090205693983e-1 4.638395731414e-1 7.643564897085e-1 4.472594128587e-1 4.794442910801e-1 1.799347567064e-1 5.178809842104e-1 4.649046821096e-2 2.663452121700e-2 4.614871681992e-3 3.443943987888e-2 4.915198999234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995416782978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744041890741e-1 5.202986180275e-1 4.489760853055e-1 7.527275975685e-1 4.407176087437e-1 5.024510405433e-1 1.790656126940e-1 5.098229751939e-1 4.773789447418e-2 3.521096794575e-2 2.235513498464e-3 3.465618864639e-2 4.711249126274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023001477161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006434730678e-1 5.057587847514e-1 4.598179894203e-1 7.659367649918e-1 4.570195344306e-1 4.817269505201e-1 1.759250014379e-1 5.121806551747e-1 4.632940179566e-2 2.717347097453e-2 3.385180980850e-3 3.688686105967e-2 5.021740855607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015304404771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973027314699e-1 5.082399174303e-1 4.408330517592e-1 7.614446420620e-1 4.688323817655e-1 5.124539795903e-1 1.780784667456e-1 4.855896575560e-1 4.862515919456e-2 3.357822263362e-2 3.964610271698e-3 2.923477616035e-2 4.712680813237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998084594031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777939735538e-1 5.181125427961e-1 4.492469742272e-1 7.610532629050e-1 4.394019238092e-1 5.056980420849e-1 1.773767174823e-1 5.053314475655e-1 4.844821844008e-2 3.405814717948e-2 2.366795430728e-3 3.296287807704e-2 4.623367047964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998595182773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783381744815e-1 5.182015516501e-1 4.405894924636e-1 7.619670040556e-1 4.493350874324e-1 5.055140373716e-1 1.729815344874e-1 5.076756847355e-1 4.680435482912e-2 3.462053906318e-2 1.769997946134e-3 3.268212947289e-2 4.811559478362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984049957524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863553976040e-1 5.872602996885e-1 4.018240871488e-1 5.854748527879e-1 3.864046853676e-1 5.350424707121e-1 2.970527307182e-1 5.206721072759e-1 5.107966115879e-2 5.977689011039e-2 6.020906253799e-2 5.911067139869e-2 5.378704101536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012878460919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953437934749e-1 5.088408209777e-1 4.488567767217e-1 7.539684839230e-1 4.665680558707e-1 5.045838862322e-1 1.835492426222e-1 4.885371988491e-1 4.746440903757e-2 3.274383474540e-2 5.147281888239e-3 2.969361313592e-2 4.758106344061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992523170489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763052503361e-1 5.200005899684e-1 4.420377601864e-1 7.527023382023e-1 4.440553238656e-1 5.083225185680e-1 1.794564079886e-1 5.062512519213e-1 4.798615845147e-2 3.312923466774e-2 2.629147941370e-3 3.272726982168e-2 4.691991856964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992642310611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764407661264e-1 5.189931736589e-1 4.498273223200e-1 7.533063248310e-1 4.372352319263e-1 5.018540339993e-1 1.804378082058e-1 5.114243444394e-1 4.780907099401e-2 3.229880100037e-2 2.765600634170e-3 3.344107178379e-2 4.680876069130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015975247849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960725717207e-1 5.082783027329e-1 4.446330828842e-1 7.517581899927e-1 4.755216201826e-1 5.093808065812e-1 1.880415193424e-1 4.806518405835e-1 4.741390058885e-2 3.350358085228e-2 6.585510431279e-3 2.711036548338e-2 4.702395647312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977821461701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873867743035e-1 5.873814177395e-1 3.839189573182e-1 5.721483633739e-1 4.043991004323e-1 5.486092807406e-1 2.966209059826e-1 5.172997814046e-1 4.878227303888e-2 6.113669356475e-2 6.541062198911e-2 5.265365013301e-2 5.207364168020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015546812667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930713631427e-1 5.100250782946e-1 4.671404918003e-1 7.589012128149e-1 4.454115819620e-1 4.789327648961e-1 1.804248536366e-1 5.195161751299e-1 4.651409525949e-2 2.624918074763e-2 4.960820584579e-3 3.557083843415e-2 4.882835596415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997330075559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781309716807e-1 5.187989551878e-1 4.439440931766e-1 7.559210285030e-1 4.410440262381e-1 5.071429429626e-1 1.790809772254e-1 5.068472020897e-1 4.823243701413e-2 3.356068236292e-2 2.470934128505e-3 3.501415488521e-2 4.714167010397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994179432749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773568926661e-1 5.191294220043e-1 4.435594189358e-1 7.581739502198e-1 4.438906900251e-1 5.093792193995e-1 1.737312093730e-1 5.071596561345e-1 4.765199445452e-2 3.243983554441e-2 1.832025944640e-3 3.265092914945e-2 4.722418889836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998541621855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808430067250e-1 5.168563311660e-1 4.460685768567e-1 7.587638342494e-1 4.441659916095e-1 5.033171547591e-1 1.773879063100e-1 5.074337877006e-1 4.692164793588e-2 3.290407290443e-2 2.477638871638e-3 3.357210163763e-2 4.782957112904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999820377693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807359628279e-1 5.166256322357e-1 4.538088580617e-1 7.569508293278e-1 4.421603002387e-1 4.971944000950e-1 1.782252747725e-1 5.084382680033e-1 4.737940602459e-2 3.298390659275e-2 3.019112637331e-3 3.510284035404e-2 4.719558652159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018472897470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960093287504e-1 5.078351179124e-1 4.778276006439e-1 7.546722006307e-1 4.467408837935e-1 4.682029425087e-1 1.860191439864e-1 5.192035142786e-1 4.565789911765e-2 2.551609897769e-2 6.203218006226e-3 3.601295619400e-2 4.857199266930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994583707069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786315089627e-1 5.188610038511e-1 4.393396634240e-1 7.500052197765e-1 4.473208764268e-1 5.060248455782e-1 1.797270958223e-1 5.091759236267e-1 4.630638745690e-2 3.302784720380e-2 2.787815867220e-3 3.431077772738e-2 4.906474134494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994865981417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779948653939e-1 5.186934388602e-1 4.450874510021e-1 7.582995280729e-1 4.415736474125e-1 5.087472684583e-1 1.732451930839e-1 5.089089459228e-1 4.796684756629e-2 3.249849698646e-2 1.846165807932e-3 3.301736774706e-2 4.698676510271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998394249057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801413330761e-1 5.166943216636e-1 4.509231290034e-1 7.592757332371e-1 4.450481798553e-1 5.024885460921e-1 1.766252726459e-1 5.034974511332e-1 4.784089513313e-2 3.242925565250e-2 2.552036511194e-3 3.440913815631e-2 4.646895689709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997561705955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806589905046e-1 5.172872530584e-1 4.430526407093e-1 7.605230779841e-1 4.443758614435e-1 5.063129494803e-1 1.743316223177e-1 5.083944809861e-1 4.737380467947e-2 3.239056008706e-2 2.341689400392e-3 3.307257358981e-2 4.744620171467e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992910616010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206147969356e0 4.055960472252e-1 1.168674458807e0 1.137606890876e0 1.872729300542e0 1.457807675379e-1 7.681586225696e-2 -6.843905159582e-2 5.214031915948e-3 1.698110037635e-2 1.260496628991e-2 9.643240149642e-3 3.555032272269e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991050622574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209406777670e0 4.034658544971e-1 1.693633960697e0 1.131217877971e0 1.355657075593e0 -1.391668008159e-2 7.411348007432e-2 9.012901508824e-2 3.905752704519e-3 1.129855701282e-2 1.265234627108e-2 1.481546000659e-2 4.671145069071e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982592382021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200152828963e0 4.090808949771e-1 1.693151704940e0 1.126851776138e0 1.347007158853e0 -1.122793193883e-2 7.571407766648e-2 9.428560807255e-2 3.839603751676e-3 1.143789358307e-2 1.277577776142e-2 1.498631736432e-2 4.536671889705e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992827257533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206464685163e0 4.051988388817e-1 1.167661122118e0 1.140988450847e0 1.870246684942e0 1.435327736493e-1 7.807460868417e-2 -6.750999007330e-2 5.292037032885e-3 1.716829093029e-2 1.243234560365e-2 9.750316264545e-3 3.527093488636e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995388413094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226121659229e0 3.946112368874e-1 1.690194225247e0 1.140622691069e0 1.351115058133e0 -1.416504712786e-2 7.376427548428e-2 8.628582550795e-2 4.017839497969e-3 1.108420601521e-2 1.240712709235e-2 1.457831502954e-2 4.751001028448e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989469153412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209149932821e0 4.033872232606e-1 1.694895603460e0 1.126794129257e0 1.349819316076e0 -1.230856436058e-2 7.598733122334e-2 9.389070827238e-2 4.158383254988e-3 1.123527441149e-2 1.285781198289e-2 1.478636835651e-2 4.815635396531e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994231459365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226069222202e0 3.953978455185e-1 1.171956431523e0 1.137833636689e0 1.869674537521e0 1.393841456812e-1 7.462815888658e-2 -6.754583186543e-2 4.878417608170e-3 1.666956623709e-2 1.250312001668e-2 9.175775126431e-3 3.606434221282e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993653549192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218676113678e0 4.005631983639e-1 1.658108285892e0 1.125100653467e0 1.394865632595e0 -4.767519616695e-3 7.668674668837e-2 7.637933091762e-2 3.776240082849e-3 1.148856099612e-2 1.237177550423e-2 1.552299855315e-2 4.881532070442e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.957006263392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.168994576828e0 4.264879139294e-1 1.136231125006e0 1.110071877749e0 1.842997994133e0 1.827509895743e-1 8.618371139581e-2 -4.781756454674e-2 5.342307744109e-3 1.730939385902e-2 1.482240111769e-2 9.519999479289e-3 4.111537124015e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985834006223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206452510370e0 4.068650936275e-1 1.662696762432e0 1.120680115067e0 1.379261822824e0 -3.617015149844e-3 8.061193710674e-2 8.418547237814e-2 3.912180398458e-3 1.161834136328e-2 1.254907695057e-2 1.573467059360e-2 4.883038261652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979489648095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202133309144e0 4.091691119609e-1 1.683324558641e0 1.115670199791e0 1.364054505859e0 -7.887207086585e-3 7.752131195247e-2 8.800639599679e-2 3.731441110154e-3 1.145134394822e-2 1.260543449408e-2 1.524572847827e-2 4.463513805755e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978307302710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193656511237e0 4.127458799756e-1 1.699015822126e0 1.115057097736e0 1.338627988558e0 -9.817354649759e-3 7.865062644870e-2 1.019593346331e-1 4.063109073768e-3 1.135877861203e-2 1.317533680763e-2 1.505869568166e-2 4.755476469272e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971619279533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191156552900e0 4.150499013874e-1 1.683322180021e0 1.111651694651e0 1.343753365769e0 -5.849944114720e-3 8.053788261661e-2 1.032892951490e-1 4.127532897615e-3 1.149558734384e-2 1.313884440614e-2 1.516586443947e-2 4.780522066059e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971330143431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186806985785e0 4.168589934486e-1 1.681701557649e0 1.108641155209e0 1.347936242779e0 -3.522944413107e-3 8.048253747559e-2 1.035904035004e-1 4.047507376005e-3 1.144407447212e-2 1.345085038357e-2 1.508599659361e-2 4.806783172497e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001761794423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235468935771e0 3.900390011420e-1 1.693788788008e0 1.140425728658e0 1.360552437180e0 -1.671051583817e-2 7.207412474690e-2 7.984188433814e-2 3.834074955415e-3 1.103878523317e-2 1.221073979895e-2 1.451720460507e-2 4.680605825046e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985277574026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211240361756e0 4.027706014546e-1 1.166272620226e0 1.128210186218e0 1.857700290591e0 1.529492926159e-1 7.774964597935e-2 -5.994722135832e-2 5.239472280568e-3 1.667156695216e-2 1.326489028893e-2 9.205121473687e-3 3.950745548481e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989904569678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217693807817e0 3.993869777718e-1 1.180046815090e0 1.126185013851e0 1.860527703480e0 1.476115356424e-1 7.500658831864e-2 -6.423472212164e-2 5.141228091182e-3 1.645016622702e-2 1.306455547045e-2 9.214706908233e-3 3.810193131506e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968876623211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182596016925e0 4.189149017447e-1 1.678263590621e0 1.118794284641e0 1.336409229825e0 -1.291414997408e-3 8.049889424554e-2 1.056456402275e-1 4.172360826094e-3 1.155237846072e-2 1.340177858638e-2 1.513051855909e-2 4.788443545535e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.517080633133e-2" y3="-2.349158489723e-2" z3="6.057030184379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187839340401e0" y3="6.849225179397e-1" z3="-1.628284949224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.165304835249e0" y3="2.125982829442e0" z3="-2.746262760909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.928108847041e-2" y3="2.883977392643e0" z3="6.667081609529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518008753243e0" y3="-9.720222045399e-3" z3="1.140179225450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272126379362e0" y3="6.805385629937e-1" z3="-1.800532290721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277415135755e0" y3="2.185541141259e0" z3="-1.149122201624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512110832426e0" y3="2.866229467624e0" z3="2.098886246690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952778096093e0" y3="1.402515766771e-2" z3="1.094495280052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711450636745e0" y3="7.167684769432e-1" z3="8.091870647485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685772699477e0" y3="2.139496573948e0" z3="9.706140119593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904994658517e0" y3="2.886457647683e0" z3="-1.175405815130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374782961440e0" y3="-1.823628435481e-2" z3="1.168585865461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180907902466e0" y3="6.891051225248e-1" z3="-2.649304715731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202264743392e0" y3="2.138533590679e0" z3="-2.613258145985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400231072384e0" y3="2.875072935800e0" z3="8.689693141834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878601663809e0" y3="-1.870785291835e-2" z3="1.160260311391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639138000784e0" y3="6.834963479264e-1" z3="-1.921536325817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650141165245e0" y3="2.182129803367e0" z3="-7.127800895921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867466495989e0" y3="2.858040901757e0" z3="3.218899237451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229901089680e1" y3="-1.122359185143e-2" z3="2.141065286432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106367851428e1" y3="7.016630179379e-1" z3="2.049592518685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106636178622e1" y3="2.143637982726e0" z3="2.950196948449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227452848629e1" y3="2.867049642404e0" z3="3.013927328852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471862774565e1" y3="9.731487809198e-3" z3="3.042955246396e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351487409211e1" y3="6.892214543614e-1" z3="1.136285899585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348268887781e1" y3="2.143600918134e0" z3="-7.816213916438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475554160903e1" y3="2.896885857365e0" z3="-8.749190440945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724406556308e1" y3="-2.228460182644e-2" z3="-2.556049733117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594483844024e1" y3="7.402392330910e-1" z3="-3.017472671850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599761020405e1" y3="2.160103261420e0" z3="-6.238077777250e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719248243961e1" y3="2.826125134041e0" z3="9.925928298276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969790058934e1" y3="1.445286567216e-2" z3="7.542888140945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846759924905e1" y3="7.317817247647e-1" z3="-1.654029265145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842272460268e1" y3="2.105599628218e0" z3="1.760165386743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964622586193e1" y3="2.860422728350e0" z3="-1.826177733105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320336863344e-2" y3="4.246427062188e0" z3="2.688114646455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234385131773e0" y3="4.957344786535e0" z3="2.801335574857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229500800109e0" y3="6.385433411289e0" z3="3.616734078267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.798051384184e-3" y3="7.092073891181e0" z3="3.809712834317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492923558466e0" y3="4.275981941860e0" z3="3.661518752039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252011452181e0" y3="4.978917603512e0" z3="3.847849888924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238507870819e0" y3="6.376129177320e0" z3="4.082690270080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469868624350e0" y3="7.113610498582e0" z3="3.325950420962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934247290942e0" y3="4.292577792570e0" z3="2.516463634368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714003259851e0" y3="4.985825321075e0" z3="3.871685789317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726051811809e0" y3="6.406983667438e0" z3="3.110506141041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923747888654e0" y3="7.078375527539e0" z3="8.020125270936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386402984307e0" y3="4.244905393019e0" z3="2.642911610148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149451016753e0" y3="4.970426074867e0" z3="2.689184875862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162079740566e0" y3="6.391905064159e0" z3="1.744553201467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386316406473e0" y3="7.059841358025e0" z3="6.146617918058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847759174254e0" y3="4.262419057247e0" z3="4.502861219490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616170012645e0" y3="4.963026518017e0" z3="3.740506108961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609864026331e0" y3="6.367673317836e0" z3="2.457980163898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847045314643e0" y3="7.061332513498e0" z3="1.833362360338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229268366243e1" y3="4.263011480559e0" z3="4.219871210254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107259990377e1" y3="4.978262816239e0" z3="4.964371716595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105358269960e1" y3="6.396684326318e0" z3="3.798156168303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229930932135e1" y3="7.121465045828e0" z3="3.270193670012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475242255055e1" y3="4.307402256619e0" z3="2.657752656635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353705853576e1" y3="4.992058228401e0" z3="3.971982653565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353417925106e1" y3="6.402553399498e0" z3="4.259165571783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476655974588e1" y3="7.100330281054e0" z3="3.468655234252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721728100530e1" y3="4.262542071739e0" z3="1.677678978381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598269833560e1" y3="4.988081017578e0" z3="2.403994420417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597175509353e1" y3="6.388448156628e0" z3="2.480729885590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717563692365e1" y3="7.117554380898e0" z3="-9.905338435318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967150781788e1" y3="4.269924018392e0" z3="1.670657715394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843076156087e1" y3="4.937879571446e0" z3="1.725510109273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847120430111e1" y3="6.368406089915e0" z3="-8.611224663615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968647825156e1" y3="7.102335162419e0" z3="2.119864205427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.992337086244e-2" y3="8.488109904157e0" z3="2.359252667790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227503318351e0" y3="9.214677260555e0" z3="2.382957455799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228698955590e0" y3="1.064867512175e1" z3="2.117483246291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.686892269784e-2" y3="1.137403147692e1" z3="9.818486972645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446256815502e0" y3="8.481476686348e0" z3="1.683039564359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.206602932899e0" y3="9.180673331673e0" z3="-6.804358794066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234690398971e0" y3="1.066225242481e1" z3="-1.584351279178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494685528394e0" y3="1.136182623511e1" z3="1.337352483456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899923521978e0" y3="8.479701869556e0" z3="-3.297418890251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.639989162739e0" y3="9.229392925697e0" z3="-1.957072131097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691188602725e0" y3="1.066230121855e1" z3="1.060905371358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918584995260e0" y3="1.134389856189e1" z3="2.498389586582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414537329164e0" y3="8.492711715645e0" z3="-2.236507586105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156095457754e0" y3="9.256862273444e0" z3="-3.335133859834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154403363169e0" y3="1.065748374695e1" z3="1.026117663457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365741925268e0" y3="1.132693524232e1" z3="2.605968855033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834405124546e0" y3="8.478284798495e0" z3="-1.812353844912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621311610978e0" y3="9.234823454244e0" z3="6.560518718801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612535006967e0" y3="1.060308873711e1" z3="1.900957949718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857673204971e0" y3="1.131949205323e1" z3="2.351744876397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232034872338e1" y3="8.467005105486e0" z3="3.036467999384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111185318723e1" y3="9.221871333915e0" z3="-2.739651529648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108396355233e1" y3="1.065455356792e1" z3="4.791178072787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228707640405e1" y3="1.135286167332e1" z3="1.288656312886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479352630932e1" y3="8.501638757370e0" z3="1.271446945292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356139849780e1" y3="9.147934983577e0" z3="-2.152375232812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353828169850e1" y3="1.069675537337e1" z3="-2.137755904347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477803013511e1" y3="1.138072405191e1" z3="6.484384532723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721490359200e1" y3="8.549796151089e0" z3="1.435348369480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598684549460e1" y3="9.236204886873e0" z3="1.171175960651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598919092730e1" y3="1.066523717899e1" z3="7.135910386621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722722874426e1" y3="1.133699849844e1" z3="1.317467393810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966326921843e1" y3="8.506511628979e0" z3="2.312232245579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842783577771e1" y3="9.224991232025e0" z3="2.161324398342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843239201800e1" y3="1.064936521527e1" z3="2.512561494296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967379937588e1" y3="1.135704186605e1" z3="2.633204329857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203944022025e-3" y3="1.275241356275e1" z3="7.006502332400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201980278024e0" y3="1.349286527504e1" z3="1.764780054237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218963826054e0" y3="1.489432292765e1" z3="4.923579577497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.580840846646e-3" y3="1.561147558360e1" z3="-3.423225863542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498106931640e0" y3="1.275553452959e1" z3="2.052379040742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267069089572e0" y3="1.343537858493e1" z3="-1.833607487461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285396276906e0" y3="1.490122011208e1" z3="-3.295263910719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497130499856e0" y3="1.561774283452e1" z3="6.493571748143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919431969567e0" y3="1.275792969974e1" z3="3.989343057898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696673917730e0" y3="1.346949082964e1" z3="3.187515915733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690260680624e0" y3="1.490358804272e1" z3="2.579195837647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921248393876e0" y3="1.560536154296e1" z3="2.928782392017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378026593024e0" y3="1.274963459604e1" z3="3.972705973456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154501241567e0" y3="1.346619855607e1" z3="4.228993844698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158675866886e0" y3="1.488158486737e1" z3="3.345944610498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382839714814e0" y3="1.555311831687e1" z3="1.765835139123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851242527159e0" y3="1.273062106905e1" z3="3.117184123977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603975379567e0" y3="1.345240487070e1" z3="3.319784974859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586585740959e0" y3="1.484984071270e1" z3="1.839096149298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814187960818e0" y3="1.556567342944e1" z3="-1.877056377920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229843052154e1" y3="1.274676877548e1" z3="3.248744234969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106934847287e1" y3="1.342094637678e1" z3="2.925660448523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109362042038e1" y3="1.482656806752e1" z3="-7.610065658880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233332943007e1" y3="1.556547049513e1" z3="5.318223610575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473418887924e1" y3="1.277921158613e1" z3="2.035362490175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353258035258e1" y3="1.347104983124e1" z3="2.956711963599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352547662440e1" y3="1.490422460325e1" z3="2.234539561546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477374464380e1" y3="1.563409241344e1" z3="2.504820884823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725358463833e1" y3="1.277544724066e1" z3="-8.243377693376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596400256116e1" y3="1.352356020996e1" z3="-3.226260795987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599736721772e1" y3="1.494595290309e1" z3="2.651788372203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722262874659e1" y3="1.562035015572e1" z3="2.928446231679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968335510081e1" y3="1.278071426426e1" z3="2.655355969903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847993790970e1" y3="1.350060602970e1" z3="2.073910510305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846460105490e1" y3="1.489804889930e1" z3="2.499280355972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969257692216e1" y3="1.560516555043e1" z3="1.906858074757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.506514268245e-3" y3="1.708403249571e1" z3="-1.893261139954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227017724902e0" y3="1.775708845105e1" z3="1.929039563200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212372520485e0" y3="1.916505047016e1" z3="2.573960206767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499775783907e-2" y3="1.986002052646e1" z3="1.907825273927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481045386647e0" y3="1.702123553095e1" z3="1.511896532994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273907581322e0" y3="1.776195942594e1" z3="7.086542123315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268674146235e0" y3="1.914220640888e1" z3="1.853601700301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506921838167e0" y3="1.985591792693e1" z3="2.322932647215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907380600198e0" y3="1.700350215664e1" z3="2.090007514253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708934799672e0" y3="1.772546494899e1" z3="2.540830815008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721223365778e0" y3="1.914998100867e1" z3="2.423901282956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948755803663e0" y3="1.986861754105e1" z3="1.854671531894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404300342967e0" y3="1.697619500565e1" z3="-1.825749032576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124759739666e0" y3="1.772785131369e1" z3="-1.188848460398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163508009322e0" y3="1.916738342173e1" z3="1.035951024140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383270300509e0" y3="1.984494933382e1" z3="8.823132569361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847518506851e0" y3="1.702680349434e1" z3="-2.190775997405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642511064299e0" y3="1.773082243392e1" z3="1.212157389261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630171931978e0" y3="1.912703628096e1" z3="7.496216874930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858431873811e0" y3="1.983074581058e1" z3="1.400473876708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229672147172e1" y3="1.698432150795e1" z3="-2.748304152632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105580556083e1" y3="1.771724047563e1" z3="-2.883458208182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107911530743e1" y3="1.911888210799e1" z3="9.948062713309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230970439185e1" y3="1.984626726857e1" z3="1.249742955260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479298406469e1" y3="1.702748645424e1" z3="1.586204379047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357895878008e1" y3="1.774309005596e1" z3="-2.101803915333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353966835464e1" y3="1.917674473171e1" z3="3.789950166903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475183799926e1" y3="1.987160800592e1" z3="4.653394381524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723027490680e1" y3="1.703502311454e1" z3="3.271574184505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600269265486e1" y3="1.773825478196e1" z3="2.391886590420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600285126672e1" y3="1.915679363502e1" z3="9.884903394924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721653947723e1" y3="1.983095106280e1" z3="7.992853427926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968864441685e1" y3="1.704013820081e1" z3="2.430383105955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845884583220e1" y3="1.774459208896e1" z3="3.226095002568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844915355979e1" y3="1.915400696125e1" z3="2.461693142605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967628387739e1" y3="1.987361864442e1" z3="2.209228995828e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.129956131602e-1" y3="1.645382352894e1" z3="-1.514670143583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699744203035e0" y3="1.730766568068e1" z3="-1.409308402353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300064703447e1" y3="1.735303647650e1" z3="-1.495484250075e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401075767337e0" y3="1.405542997914e1" z3="-1.504049057437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044980545027e1" y3="1.506148097154e1" z3="-1.392544604343e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659808748593e1" y3="1.320824067069e1" z3="-1.310850072710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.224321911385e0" y3="9.879212587366e0" z3="-1.381368573647e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888956540112e0" y3="8.931461161238e0" z3="-1.538867448107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354496033114e1" y3="9.930645334414e0" z3="-1.433784044933e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.134776430261e0" y3="8.813913027868e0" z3="-1.515223804645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043070209120e1" y3="8.806457557463e0" z3="-1.487389313617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782297490476e1" y3="6.719518281345e0" z3="-1.341428179684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.838288145325e0" y3="2.572950994678e0" z3="-1.475050182345e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.493164943658e0" y3="2.603209876204e0" z3="-1.430404157297e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404011391098e1" y3="2.595826464220e0" z3="-1.350628008564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299983178203e0" y3="1.468916577596e0" z3="-1.397864880850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.712378560498e0" y3="1.506067059901e0" z3="-1.385242761356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660200977702e1" y3="3.117164517863e-1" z3="-1.519837802204e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0235,.0606;-1.1878,.6849,-.0163;-1.1653,2.126,-.2746;.0293,2.884,.0667;2.518,-.0097,.114;1.2721,.6805,-.1801;1.2774,2.1855,-.1149;2.5121,2.8662,.2099;4.9528,.014,.1094;3.7115,.7168,.0809;3.6858,2.1395,.0971;4.905,2.8865,-.1175;7.3748,-.0182,.0117;6.1809,.6891,-.0265;6.2023,2.1385,-.2613;7.4002,2.8751,.0869;9.8786,-.0187,.116;8.6391,.6835,-.1922;8.6501,2.1821,-.0713;9.8675,2.858,.3219;12.299,-.0112,.2141;11.0637,.7017,.205;11.0664,2.1436,.295;12.2745,2.867,.3014;14.7186,.0097,.003;13.5149,.6892,.1136;13.4827,2.1436,-.0782;14.7555,2.8969,-.0875;17.2441,-.0223,-.2556;15.9448,.7402,-.3017;15.9976,2.1601,-.0062;17.1925,2.8261,.0993;19.6979,.0145,.0754;18.4676,.7318,-.0165;18.4227,2.1056,.0176;19.6462,2.8604,-.1826;.0132,4.2464,.2688;-1.2344,4.9573,.2801;-1.2295,6.3854,.3617;-.0028,7.0921,.381;2.4929,4.276,.3662;1.252,4.9789,.3848;1.2385,6.3761,.4083;2.4699,7.1136,.3326;4.9342,4.2926,.2516;3.714,4.9858,.3872;3.7261,6.407,.3111;4.9237,7.0784,.0802;7.3864,4.2449,.2643;6.1495,4.9704,.2689;6.1621,6.3919,.1745;7.3863,7.0598,.0615;9.8478,4.2624,.4503;8.6162,4.963,.3741;8.6099,6.3677,.2458;9.847,7.0613,.1833;12.2927,4.263,.422;11.0726,4.9783,.4964;11.0536,6.3967,.3798;12.2993,7.1215,.327;14.7524,4.3074,.2658;13.5371,4.9921,.3972;13.5342,6.4026,.4259;14.7666,7.1003,.3469;17.2173,4.2625,.1678;15.9827,4.9881,.2404;15.9718,6.3884,.2481;17.1756,7.1176,-.0991;19.6715,4.2699,.1671;18.4308,4.9379,.1726;18.4712,6.3684,-.0861;19.6865,7.1023,.212;-.0299,8.4881,.2359;-1.2275,9.2147,.2383;-1.2287,10.6487,.2117;-.0169,11.374,.0982;2.4463,8.4815,.1683;1.2066,9.1807,-.068;1.2347,10.6623,-.1584;2.4947,11.3618,.1337;4.8999,8.4797,-.3297;3.64,9.2294,-.1957;3.6912,10.6623,.1061;4.9186,11.3439,.2498;7.4145,8.4927,-.2237;6.1561,9.2569,-.3335;6.1544,10.6575,.1026;7.3657,11.3269,.2606;9.8344,8.4783,-.1812;8.6213,9.2348,.0656;8.6125,10.6031,.1901;9.8577,11.3195,.2352;12.3203,8.467,.0304;11.1119,9.2219,-.274;11.084,10.6546,.0479;12.2871,11.3529,.1289;14.7935,8.5016,.1271;13.5614,9.1479,-.2152;13.5383,10.6968,-.2138;14.778,11.3807,.0648;17.2149,8.5498,.1435;15.9868,9.2362,.1171;15.9892,10.6652,.0714;17.2272,11.337,.1317;19.6633,8.5065,.2312;18.4278,9.225,.2161;18.4324,10.6494,.2513;19.6738,11.357,.2633;-.0012,12.7524,.0701;-1.202,13.4929,.1765;-1.219,14.8943,.0492;-.0096,15.6115,-.3423;2.4981,12.7555,.2052;1.2671,13.4354,-.1834;1.2854,14.9012,-.3295;2.4971,15.6177,.0649;4.9194,12.7579,.3989;3.6967,13.4695,.3188;3.6903,14.9036,.2579;4.9212,15.6054,.2929;7.378,12.7496,.3973;6.1545,13.4662,.4229;6.1587,14.8816,.3346;7.3828,15.5531,.1766;9.8512,12.7306,.3117;8.604,13.4524,.332;8.5866,14.8498,.1839;9.8142,15.5657,-.1877;12.2984,12.7468,.3249;11.0693,13.4209,.2926;11.0936,14.8266,-.0761;12.3333,15.5655,.0532;14.7342,12.7792,.2035;13.5326,13.471,.2957;13.5255,14.9042,.2235;14.7737,15.6341,.2505;17.2536,12.7754,-.0824;15.964,13.5236,-.0323;15.9974,14.946,.2652;17.2226,15.6204,.2928;19.6834,12.7807,.2655;18.4799,13.5006,.2074;18.4646,14.898,.2499;19.6926,15.6052,.1907;.0075,17.084,-.1893;-1.227,17.7571,.1929;-1.2124,19.1651,.2574;.025,19.86,.1908;2.481,17.0212,.1512;1.2739,17.762,.0709;1.2687,19.1422,.1854;2.5069,19.8559,.2323;4.9074,17.0035,.209;3.7089,17.7255,.2541;3.7212,19.15,.2424;4.9488,19.8686,.1855;7.4043,16.9762,-.1826;6.1248,17.7279,-.1189;6.1635,19.1674,.1036;7.3833,19.8449,.0882;9.8475,17.0268,-.0219;8.6425,17.7308,.0121;8.6302,19.127,.075;9.8584,19.8307,.14;12.2967,16.9843,-.2748;11.0558,17.7172,-.0288;11.0791,19.1189,.0995;12.3097,19.8463,.125;14.793,17.0275,.1586;13.579,17.7431,-.2102;13.5397,19.1767,.0379;14.7518,19.8716,.0465;17.2303,17.035,.3272;16.0027,17.7383,.2392;16.0029,19.1568,.0988;17.2165,19.831,.0799;19.6886,17.0401,.243;18.4588,17.7446,.3226;18.4492,19.154,.2462;19.6763,19.8736,.2209;-.113,16.4538,-1.5147;6.6997,17.3077,-1.4093;13.0006,17.353,-1.4955;1.4011,14.0554,-1.504;10.4498,15.0615,-1.3925;16.5981,13.2082,-1.3109;1.2243,9.8792,-1.3814;6.889,8.9315,-1.5389;13.545,9.9306,-1.4338;4.1348,8.8139,-1.5152;10.4307,8.8065,-1.4874;17.823,6.7195,-1.3414;-1.8383,2.573,-1.4751;5.4932,2.6032,-1.4304;14.0401,2.5958,-1.3506;1.3,1.4689,-1.3979;8.7124,1.5061,-1.3852;16.602,.3117,-1.5198;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="111">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.517080633133e-2" y3="-2.349158489723e-2" z3="6.057030184379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187839340401e0" y3="6.849225179397e-1" z3="-1.628284949224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.165304835249e0" y3="2.125982829442e0" z3="-2.746262760909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.928108847041e-2" y3="2.883977392643e0" z3="6.667081609529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518008753243e0" y3="-9.720222045399e-3" z3="1.140179225450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272126379362e0" y3="6.805385629937e-1" z3="-1.800532290721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277415135755e0" y3="2.185541141259e0" z3="-1.149122201624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512110832426e0" y3="2.866229467624e0" z3="2.098886246690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952778096093e0" y3="1.402515766771e-2" z3="1.094495280052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711450636745e0" y3="7.167684769432e-1" z3="8.091870647485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685772699477e0" y3="2.139496573948e0" z3="9.706140119593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904994658517e0" y3="2.886457647683e0" z3="-1.175405815130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.374782961440e0" y3="-1.823628435481e-2" z3="1.168585865461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180907902466e0" y3="6.891051225248e-1" z3="-2.649304715731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.202264743392e0" y3="2.138533590679e0" z3="-2.613258145985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400231072384e0" y3="2.875072935800e0" z3="8.689693141834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878601663809e0" y3="-1.870785291835e-2" z3="1.160260311391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639138000784e0" y3="6.834963479264e-1" z3="-1.921536325817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650141165245e0" y3="2.182129803367e0" z3="-7.127800895921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867466495989e0" y3="2.858040901757e0" z3="3.218899237451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229901089680e1" y3="-1.122359185143e-2" z3="2.141065286432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106367851428e1" y3="7.016630179379e-1" z3="2.049592518685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106636178622e1" y3="2.143637982726e0" z3="2.950196948449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227452848629e1" y3="2.867049642404e0" z3="3.013927328852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471862774565e1" y3="9.731487809198e-3" z3="3.042955246396e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351487409211e1" y3="6.892214543614e-1" z3="1.136285899585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348268887781e1" y3="2.143600918134e0" z3="-7.816213916438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475554160903e1" y3="2.896885857365e0" z3="-8.749190440945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724406556308e1" y3="-2.228460182644e-2" z3="-2.556049733117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594483844024e1" y3="7.402392330910e-1" z3="-3.017472671850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599761020405e1" y3="2.160103261420e0" z3="-6.238077777250e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719248243961e1" y3="2.826125134041e0" z3="9.925928298276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969790058934e1" y3="1.445286567216e-2" z3="7.542888140945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846759924905e1" y3="7.317817247647e-1" z3="-1.654029265145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842272460268e1" y3="2.105599628218e0" z3="1.760165386743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964622586193e1" y3="2.860422728350e0" z3="-1.826177733105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320336863344e-2" y3="4.246427062188e0" z3="2.688114646455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234385131773e0" y3="4.957344786535e0" z3="2.801335574857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229500800109e0" y3="6.385433411289e0" z3="3.616734078267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.798051384184e-3" y3="7.092073891181e0" z3="3.809712834317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492923558466e0" y3="4.275981941860e0" z3="3.661518752039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252011452181e0" y3="4.978917603512e0" z3="3.847849888924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238507870819e0" y3="6.376129177320e0" z3="4.082690270080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469868624350e0" y3="7.113610498582e0" z3="3.325950420962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934247290942e0" y3="4.292577792570e0" z3="2.516463634368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714003259851e0" y3="4.985825321075e0" z3="3.871685789317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726051811809e0" y3="6.406983667438e0" z3="3.110506141041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923747888654e0" y3="7.078375527539e0" z3="8.020125270936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386402984307e0" y3="4.244905393019e0" z3="2.642911610148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149451016753e0" y3="4.970426074867e0" z3="2.689184875862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162079740566e0" y3="6.391905064159e0" z3="1.744553201467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386316406473e0" y3="7.059841358025e0" z3="6.146617918058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847759174254e0" y3="4.262419057247e0" z3="4.502861219490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616170012645e0" y3="4.963026518017e0" z3="3.740506108961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609864026331e0" y3="6.367673317836e0" z3="2.457980163898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847045314643e0" y3="7.061332513498e0" z3="1.833362360338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229268366243e1" y3="4.263011480559e0" z3="4.219871210254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107259990377e1" y3="4.978262816239e0" z3="4.964371716595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105358269960e1" y3="6.396684326318e0" z3="3.798156168303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229930932135e1" y3="7.121465045828e0" z3="3.270193670012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475242255055e1" y3="4.307402256619e0" z3="2.657752656635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353705853576e1" y3="4.992058228401e0" z3="3.971982653565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353417925106e1" y3="6.402553399498e0" z3="4.259165571783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476655974588e1" y3="7.100330281054e0" z3="3.468655234252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721728100530e1" y3="4.262542071739e0" z3="1.677678978381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598269833560e1" y3="4.988081017578e0" z3="2.403994420417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597175509353e1" y3="6.388448156628e0" z3="2.480729885590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717563692365e1" y3="7.117554380898e0" z3="-9.905338435318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967150781788e1" y3="4.269924018392e0" z3="1.670657715394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843076156087e1" y3="4.937879571446e0" z3="1.725510109273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847120430111e1" y3="6.368406089915e0" z3="-8.611224663615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968647825156e1" y3="7.102335162419e0" z3="2.119864205427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.992337086244e-2" y3="8.488109904157e0" z3="2.359252667790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227503318351e0" y3="9.214677260555e0" z3="2.382957455799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228698955590e0" y3="1.064867512175e1" z3="2.117483246291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.686892269784e-2" y3="1.137403147692e1" z3="9.818486972645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446256815502e0" y3="8.481476686348e0" z3="1.683039564359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.206602932899e0" y3="9.180673331673e0" z3="-6.804358794066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234690398971e0" y3="1.066225242481e1" z3="-1.584351279178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494685528394e0" y3="1.136182623511e1" z3="1.337352483456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899923521978e0" y3="8.479701869556e0" z3="-3.297418890251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.639989162739e0" y3="9.229392925697e0" z3="-1.957072131097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691188602725e0" y3="1.066230121855e1" z3="1.060905371358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918584995260e0" y3="1.134389856189e1" z3="2.498389586582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414537329164e0" y3="8.492711715645e0" z3="-2.236507586105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156095457754e0" y3="9.256862273444e0" z3="-3.335133859834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154403363169e0" y3="1.065748374695e1" z3="1.026117663457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365741925268e0" y3="1.132693524232e1" z3="2.605968855033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834405124546e0" y3="8.478284798495e0" z3="-1.812353844912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621311610978e0" y3="9.234823454244e0" z3="6.560518718801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612535006967e0" y3="1.060308873711e1" z3="1.900957949718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857673204971e0" y3="1.131949205323e1" z3="2.351744876397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232034872338e1" y3="8.467005105486e0" z3="3.036467999384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111185318723e1" y3="9.221871333915e0" z3="-2.739651529648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108396355233e1" y3="1.065455356792e1" z3="4.791178072787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228707640405e1" y3="1.135286167332e1" z3="1.288656312886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479352630932e1" y3="8.501638757370e0" z3="1.271446945292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356139849780e1" y3="9.147934983577e0" z3="-2.152375232812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353828169850e1" y3="1.069675537337e1" z3="-2.137755904347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477803013511e1" y3="1.138072405191e1" z3="6.484384532723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721490359200e1" y3="8.549796151089e0" z3="1.435348369480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598684549460e1" y3="9.236204886873e0" z3="1.171175960651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598919092730e1" y3="1.066523717899e1" z3="7.135910386621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722722874426e1" y3="1.133699849844e1" z3="1.317467393810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966326921843e1" y3="8.506511628979e0" z3="2.312232245579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842783577771e1" y3="9.224991232025e0" z3="2.161324398342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843239201800e1" y3="1.064936521527e1" z3="2.512561494296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967379937588e1" y3="1.135704186605e1" z3="2.633204329857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203944022025e-3" y3="1.275241356275e1" z3="7.006502332400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201980278024e0" y3="1.349286527504e1" z3="1.764780054237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218963826054e0" y3="1.489432292765e1" z3="4.923579577497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.580840846646e-3" y3="1.561147558360e1" z3="-3.423225863542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498106931640e0" y3="1.275553452959e1" z3="2.052379040742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267069089572e0" y3="1.343537858493e1" z3="-1.833607487461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285396276906e0" y3="1.490122011208e1" z3="-3.295263910719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497130499856e0" y3="1.561774283452e1" z3="6.493571748143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919431969567e0" y3="1.275792969974e1" z3="3.989343057898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696673917730e0" y3="1.346949082964e1" z3="3.187515915733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690260680624e0" y3="1.490358804272e1" z3="2.579195837647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921248393876e0" y3="1.560536154296e1" z3="2.928782392017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378026593024e0" y3="1.274963459604e1" z3="3.972705973456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154501241567e0" y3="1.346619855607e1" z3="4.228993844698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158675866886e0" y3="1.488158486737e1" z3="3.345944610498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382839714814e0" y3="1.555311831687e1" z3="1.765835139123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851242527159e0" y3="1.273062106905e1" z3="3.117184123977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603975379567e0" y3="1.345240487070e1" z3="3.319784974859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586585740959e0" y3="1.484984071270e1" z3="1.839096149298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814187960818e0" y3="1.556567342944e1" z3="-1.877056377920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229843052154e1" y3="1.274676877548e1" z3="3.248744234969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106934847287e1" y3="1.342094637678e1" z3="2.925660448523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109362042038e1" y3="1.482656806752e1" z3="-7.610065658880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233332943007e1" y3="1.556547049513e1" z3="5.318223610575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473418887924e1" y3="1.277921158613e1" z3="2.035362490175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353258035258e1" y3="1.347104983124e1" z3="2.956711963599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352547662440e1" y3="1.490422460325e1" z3="2.234539561546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477374464380e1" y3="1.563409241344e1" z3="2.504820884823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725358463833e1" y3="1.277544724066e1" z3="-8.243377693376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596400256116e1" y3="1.352356020996e1" z3="-3.226260795987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599736721772e1" y3="1.494595290309e1" z3="2.651788372203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722262874659e1" y3="1.562035015572e1" z3="2.928446231679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968335510081e1" y3="1.278071426426e1" z3="2.655355969903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847993790970e1" y3="1.350060602970e1" z3="2.073910510305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846460105490e1" y3="1.489804889930e1" z3="2.499280355972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969257692216e1" y3="1.560516555043e1" z3="1.906858074757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.506514268245e-3" y3="1.708403249571e1" z3="-1.893261139954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227017724902e0" y3="1.775708845105e1" z3="1.929039563200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212372520485e0" y3="1.916505047016e1" z3="2.573960206767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499775783907e-2" y3="1.986002052646e1" z3="1.907825273927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481045386647e0" y3="1.702123553095e1" z3="1.511896532994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273907581322e0" y3="1.776195942594e1" z3="7.086542123315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268674146235e0" y3="1.914220640888e1" z3="1.853601700301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506921838167e0" y3="1.985591792693e1" z3="2.322932647215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907380600198e0" y3="1.700350215664e1" z3="2.090007514253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708934799672e0" y3="1.772546494899e1" z3="2.540830815008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721223365778e0" y3="1.914998100867e1" z3="2.423901282956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948755803663e0" y3="1.986861754105e1" z3="1.854671531894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404300342967e0" y3="1.697619500565e1" z3="-1.825749032576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124759739666e0" y3="1.772785131369e1" z3="-1.188848460398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163508009322e0" y3="1.916738342173e1" z3="1.035951024140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383270300509e0" y3="1.984494933382e1" z3="8.823132569361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847518506851e0" y3="1.702680349434e1" z3="-2.190775997405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642511064299e0" y3="1.773082243392e1" z3="1.212157389261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630171931978e0" y3="1.912703628096e1" z3="7.496216874930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858431873811e0" y3="1.983074581058e1" z3="1.400473876708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229672147172e1" y3="1.698432150795e1" z3="-2.748304152632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105580556083e1" y3="1.771724047563e1" z3="-2.883458208182e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107911530743e1" y3="1.911888210799e1" z3="9.948062713309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230970439185e1" y3="1.984626726857e1" z3="1.249742955260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479298406469e1" y3="1.702748645424e1" z3="1.586204379047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357895878008e1" y3="1.774309005596e1" z3="-2.101803915333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353966835464e1" y3="1.917674473171e1" z3="3.789950166903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475183799926e1" y3="1.987160800592e1" z3="4.653394381524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723027490680e1" y3="1.703502311454e1" z3="3.271574184505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600269265486e1" y3="1.773825478196e1" z3="2.391886590420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600285126672e1" y3="1.915679363502e1" z3="9.884903394924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721653947723e1" y3="1.983095106280e1" z3="7.992853427926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968864441685e1" y3="1.704013820081e1" z3="2.430383105955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845884583220e1" y3="1.774459208896e1" z3="3.226095002568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844915355979e1" y3="1.915400696125e1" z3="2.461693142605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967628387739e1" y3="1.987361864442e1" z3="2.209228995828e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.129956131602e-1" y3="1.645382352894e1" z3="-1.514670143583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.699744203035e0" y3="1.730766568068e1" z3="-1.409308402353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300064703447e1" y3="1.735303647650e1" z3="-1.495484250075e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401075767337e0" y3="1.405542997914e1" z3="-1.504049057437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044980545027e1" y3="1.506148097154e1" z3="-1.392544604343e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659808748593e1" y3="1.320824067069e1" z3="-1.310850072710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.224321911385e0" y3="9.879212587366e0" z3="-1.381368573647e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888956540112e0" y3="8.931461161238e0" z3="-1.538867448107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354496033114e1" y3="9.930645334414e0" z3="-1.433784044933e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.134776430261e0" y3="8.813913027868e0" z3="-1.515223804645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043070209120e1" y3="8.806457557463e0" z3="-1.487389313617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782297490476e1" y3="6.719518281345e0" z3="-1.341428179684e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.838288145325e0" y3="2.572950994678e0" z3="-1.475050182345e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.493164943658e0" y3="2.603209876204e0" z3="-1.430404157297e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404011391098e1" y3="2.595826464220e0" z3="-1.350628008564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299983178203e0" y3="1.468916577596e0" z3="-1.397864880850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.712378560498e0" y3="1.506067059901e0" z3="-1.385242761356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660200977702e1" y3="3.117164517863e-1" z3="-1.519837802204e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0235,.0606;-1.1878,.6849,-.0163;-1.1653,2.126,-.2746;.0293,2.884,.0667;2.518,-.0097,.114;1.2721,.6805,-.1801;1.2774,2.1855,-.1149;2.5121,2.8662,.2099;4.9528,.014,.1094;3.7115,.7168,.0809;3.6858,2.1395,.0971;4.905,2.8865,-.1175;7.3748,-.0182,.0117;6.1809,.6891,-.0265;6.2023,2.1385,-.2613;7.4002,2.8751,.0869;9.8786,-.0187,.116;8.6391,.6835,-.1922;8.6501,2.1821,-.0713;9.8675,2.858,.3219;12.299,-.0112,.2141;11.0637,.7017,.205;11.0664,2.1436,.295;12.2745,2.867,.3014;14.7186,.0097,.003;13.5149,.6892,.1136;13.4827,2.1436,-.0782;14.7555,2.8969,-.0875;17.2441,-.0223,-.2556;15.9448,.7402,-.3017;15.9976,2.1601,-.0062;17.1925,2.8261,.0993;19.6979,.0145,.0754;18.4676,.7318,-.0165;18.4227,2.1056,.0176;19.6462,2.8604,-.1826;.0132,4.2464,.2688;-1.2344,4.9573,.2801;-1.2295,6.3854,.3617;-.0028,7.0921,.381;2.4929,4.276,.3662;1.252,4.9789,.3848;1.2385,6.3761,.4083;2.4699,7.1136,.3326;4.9342,4.2926,.2516;3.714,4.9858,.3872;3.7261,6.407,.3111;4.9237,7.0784,.0802;7.3864,4.2449,.2643;6.1495,4.9704,.2689;6.1621,6.3919,.1745;7.3863,7.0598,.0615;9.8478,4.2624,.4503;8.6162,4.963,.3741;8.6099,6.3677,.2458;9.847,7.0613,.1833;12.2927,4.263,.422;11.0726,4.9783,.4964;11.0536,6.3967,.3798;12.2993,7.1215,.327;14.7524,4.3074,.2658;13.5371,4.9921,.3972;13.5342,6.4026,.4259;14.7666,7.1003,.3469;17.2173,4.2625,.1678;15.9827,4.9881,.2404;15.9718,6.3884,.2481;17.1756,7.1176,-.0991;19.6715,4.2699,.1671;18.4308,4.9379,.1726;18.4712,6.3684,-.0861;19.6865,7.1023,.212;-.0299,8.4881,.2359;-1.2275,9.2147,.2383;-1.2287,10.6487,.2117;-.0169,11.374,.0982;2.4463,8.4815,.1683;1.2066,9.1807,-.068;1.2347,10.6623,-.1584;2.4947,11.3618,.1337;4.8999,8.4797,-.3297;3.64,9.2294,-.1957;3.6912,10.6623,.1061;4.9186,11.3439,.2498;7.4145,8.4927,-.2237;6.1561,9.2569,-.3335;6.1544,10.6575,.1026;7.3657,11.3269,.2606;9.8344,8.4783,-.1812;8.6213,9.2348,.0656;8.6125,10.6031,.1901;9.8577,11.3195,.2352;12.3203,8.467,.0304;11.1119,9.2219,-.274;11.084,10.6546,.0479;12.2871,11.3529,.1289;14.7935,8.5016,.1271;13.5614,9.1479,-.2152;13.5383,10.6968,-.2138;14.778,11.3807,.0648;17.2149,8.5498,.1435;15.9868,9.2362,.1171;15.9892,10.6652,.0714;17.2272,11.337,.1317;19.6633,8.5065,.2312;18.4278,9.225,.2161;18.4324,10.6494,.2513;19.6738,11.357,.2633;-.0012,12.7524,.0701;-1.202,13.4929,.1765;-1.219,14.8943,.0492;-.0096,15.6115,-.3423;2.4981,12.7555,.2052;1.2671,13.4354,-.1834;1.2854,14.9012,-.3295;2.4971,15.6177,.0649;4.9194,12.7579,.3989;3.6967,13.4695,.3188;3.6903,14.9036,.2579;4.9212,15.6054,.2929;7.378,12.7496,.3973;6.1545,13.4662,.4229;6.1587,14.8816,.3346;7.3828,15.5531,.1766;9.8512,12.7306,.3117;8.604,13.4524,.332;8.5866,14.8498,.1839;9.8142,15.5657,-.1877;12.2984,12.7468,.3249;11.0693,13.4209,.2926;11.0936,14.8266,-.0761;12.3333,15.5655,.0532;14.7342,12.7792,.2035;13.5326,13.471,.2957;13.5255,14.9042,.2235;14.7737,15.6341,.2505;17.2536,12.7754,-.0824;15.964,13.5236,-.0323;15.9974,14.946,.2652;17.2226,15.6204,.2928;19.6834,12.7807,.2655;18.4799,13.5006,.2074;18.4646,14.898,.2499;19.6926,15.6052,.1907;.0075,17.084,-.1893;-1.227,17.7571,.1929;-1.2124,19.1651,.2574;.025,19.86,.1908;2.481,17.0212,.1512;1.2739,17.762,.0709;1.2687,19.1422,.1854;2.5069,19.8559,.2323;4.9074,17.0035,.209;3.7089,17.7255,.2541;3.7212,19.15,.2424;4.9488,19.8686,.1855;7.4043,16.9762,-.1826;6.1248,17.7279,-.1189;6.1635,19.1674,.1036;7.3833,19.8449,.0882;9.8475,17.0268,-.0219;8.6425,17.7308,.0121;8.6302,19.127,.075;9.8584,19.8307,.14;12.2967,16.9843,-.2748;11.0558,17.7172,-.0288;11.0791,19.1189,.0995;12.3097,19.8463,.125;14.793,17.0275,.1586;13.579,17.7431,-.2102;13.5397,19.1767,.0379;14.7518,19.8716,.0465;17.2303,17.035,.3272;16.0027,17.7383,.2392;16.0029,19.1568,.0988;17.2165,19.831,.0799;19.6886,17.0401,.243;18.4588,17.7446,.3226;18.4492,19.154,.2462;19.6763,19.8736,.2209;-.113,16.4538,-1.5147;6.6997,17.3077,-1.4093;13.0006,17.353,-1.4955;1.4011,14.0554,-1.504;10.4498,15.0615,-1.3925;16.5981,13.2082,-1.3109;1.2243,9.8792,-1.3814;6.889,8.9315,-1.5389;13.545,9.9306,-1.4338;4.1348,8.8139,-1.5152;10.4307,8.8065,-1.4874;17.823,6.7195,-1.3414;-1.8383,2.573,-1.4751;5.4932,2.6032,-1.4304;14.0401,2.5958,-1.3506;1.3,1.4689,-1.3979;8.7124,1.5061,-1.3852;16.602,.3117,-1.5198;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5200312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4748365</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0503452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6419694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4224438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9606773</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4914169</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4645213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4731080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4511372</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0219644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4621320</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4497155</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4607600</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4513995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318664</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4604097</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4533363</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0315819</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4602943</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4552470</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4602319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4569752</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0319008</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4602354</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4584223</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0319777</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4602662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4591695</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318757</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4602570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4594995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318275</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4602495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4599635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318119</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4601962</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4602095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318212</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.460131</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.578556600879e-2 -2.034062335433e-3 -4.726106468275e-3 -2.627771685234e-2 8.777443159008e-3 -3.285242765839e-2 6.959315728527e-3 2.356557613405e-2 -7.889693150022e-3 3.755578255311e-2 6.516061722478e-3 -1.315908845442e-2 -4.347396705329e-2 2.255741220097e-2 -2.014977519807e-2 2.836276297013e-2 2.850408290078e-2 -3.599836496501e-2 -2.754957095318e-2 -6.066415545133e-2 1.336590310167e-2 1.180350237972e-2 -2.215488462784e-2 6.244422666046e-4 -2.295501267612e-2 -1.778051752768e-2 -5.722774234327e-2 -1.121503613609e-2 3.664736163114e-2 -1.696899747464e-3 1.213158186754e-2 5.380952787233e-3 -5.462363650317e-3 -1.890011701485e-2 2.336698571467e-2 -3.614611660549e-2 3.058834135723e-2 2.860335172134e-2 -1.300647932256e-2 -2.930836717376e-2 -5.731177563508e-3 -3.617002293923e-2 -3.360473655818e-3 -2.170051245182e-2 -4.067474035044e-3 -5.774072441274e-2 2.491459228355e-2 4.982079525286e-4 -1.320714092299e-2 2.321903761877e-2 
1.806147939440e-2 2.594424967209e-2 1.949761499764e-3 -4.729580221246e-2 -8.248808174755e-3 4.311004020695e-2 -2.461811941001e-2 1.898286973808e-2 2.352091365828e-2 -1.247128944711e-2 -1.291384705166e-2 6.195141938466e-3 -1.755907879539e-3 1.188028854483e-2 -2.600681190107e-2 2.213100111231e-3 -7.907205474431e-3 -2.020606908708e-2 2.757164484956e-2 -5.888342562465e-2 6.792250764806e-3 6.781054312003e-2 -2.286986763963e-2 1.753452988875e-2 -1.713601711790e-2 -1.934945080632e-2 6.399100347412e-2 1.091343928111e-2 -4.199308632352e-2 -1.110688220029e-2 1.085804407814e-2 6.143248831446e-3 3.982060634650e-2 3.056022566130e-3 1.157826228335e-2 3.243502346129e-2 -2.964901807214e-2 7.433006088462e-2 -4.316261599802e-2 -4.913507765007e-2 -5.164786907316e-2 3.349094642430e-2 -1.099516175537e-3 3.747187394288e-2 7.062799158796e-2 -4.957220469883e-2 -8.533885195633e-2 2.358572018408e-2 -1.225342593439e-2 8.570871086489e-3 -2.558276792961e-2 -5.478483502402e-3 2.657085284606e-2 -2.096204648873e-2 -4.510860330148e-2 
2.041631188761e-2 2.026075764807e-2 1.015464081677e-3 -8.911809359075e-3 -8.932416014887e-3 2.977459802280e-2 -8.706863835248e-3 2.233106480294e-2 1.555096356598e-2 -2.239626427658e-2 2.196417537869e-2 2.466957451663e-2 -7.555138283630e-3 3.902889890791e-2 4.834417865462e-2 5.261406373583e-3 3.824620983689e-2 -3.932504335850e-3 -1.181866363155e-2 4.842929361412e-2 1.985118445651e-2 5.560254757790e-4 2.463665766748e-2 6.502313304133e-3 2.400420430216e-2 3.169344266797e-2 1.118490772038e-2 1.685712622664e-3 -1.071968831550e-2 -2.563127629847e-2 6.660067283905e-2 2.359211663450e-3 1.409851151638e-2 -4.138181788998e-2 2.290482288631e-2 1.792105768057e-2 2.360844797250e-2 -5.497127441579e-2 1.066146814434e-2 -2.377024435011e-2 4.146330797196e-2 1.858664517862e-2 1.500025947874e-3 -2.042977534576e-2 -3.063868581616e-2 3.236615556092e-2 -1.369416716602e-2 -1.896488979662e-2 6.873543488021e-4 9.976553525451e-3 2.448492648202e-2 -6.614316042432e-3 7.132871895209e-3 2.220003462912e-2 1.333404093602e-2 
1.546853111375e-2 3.960531820868e-2 6.928831110877e-3 2.902299959643e-2 -1.948676259532e-2 -3.763290264981e-4 -3.365812104760e-2 2.928411500151e-2 -1.190938874523e-2 -1.723001575173e-2 2.233108571153e-2 -5.405467201048e-2 -5.774071744777e-2 3.217269215029e-2 1.355791056916e-2 -6.324744258130e-3 4.600073309360e-3 1.394249292416e-2 -1.415783148968e-2 3.910535518179e-2 -1.605971468726e-2 -1.189041283297e-2 1.303947554218e-2 2.751036622308e-2 -4.873081229537e-2 -1.026724787605e-2 -5.837985616553e-3 -4.403200649315e-2 2.457111123427e-2 -8.516141884074e-3 -3.188812049702e-3 1.056206499595e-2 -2.201486663875e-2 2.143308610660e-2 -6.040526945014e-2 2.906185828504e-2 -3.739965570015e-2 9.519480086054e-3 -2.083679699633e-2 -2.070496562640e-2 1.357855023948e-2 9.468241810361e-3 8.072204495065e-2 2.785859679740e-2 5.008772813738e-3 -4.210655493011e-3 -2.236649266791e-4 2.439625063946e-2 -1.870180424731e-2 -2.928219267936e-2 -7.457115630582e-3 -6.404098570602e-3 3.394467255426e-2 4.132888202696e-2 1.072025164322e-2 
3.589115380192e-2 3.630294209395e-2 -2.401363898932e-2 3.681888788826e-2 -4.469154283793e-2 -9.927438235862e-3 1.189849179035e-2 1.461233441488e-3 2.185970653617e-2 -7.712894523015e-3 1.204990640093e-2 -8.580665090042e-3 -2.813196550804e-3 6.998324206490e-2 -6.710900586084e-2 -3.471178382703e-2 3.698161398777e-2 -3.842920440006e-2 7.130740284635e-2 -3.440382125451e-2 -3.136841038188e-2 -8.027682135593e-3 -1.463891275828e-2 2.403880422965e-2 -4.437631986158e-2 2.237275985717e-2 4.090347991821e-2 1.958989753079e-2 9.260002600980e-3 -1.562955216234e-2 -3.953134511188e-3 8.262005385555e-2 -5.638461790796e-2 -6.280739658158e-2 2.357743220186e-2 1.541422914600e-2 -8.020111159369e-3 -2.718221914667e-2 -4.531318737460e-2 -9.384516800112e-3 3.928993747379e-2 3.220527241545e-2 -2.341193348460e-2 -1.487398778755e-2 -1.913211010251e-3 2.159847996496e-3 -4.913109327888e-2 -2.724802667952e-2 1.624828397157e-2 5.674222918917e-4 -6.987345263102e-2 4.348630284225e-2 4.058207992796e-2 -2.085829871582e-2 -1.362524868368e-2 
5.988372069855e-2 1.189402087540e-2 6.966389256347e-3 8.494103821514e-3 3.499742049956e-2 -5.055774196471e-2 -8.974545824195e-3 -8.495019593527e-3 4.524309943522e-2 -3.513402649625e-3 -1.774366594820e-2 -5.263439311639e-3 -6.874693567585e-3 1.192536646471e-2 -2.203015281433e-2 -1.466027620625e-2 -7.332592265935e-3 -1.208549497918e-2 3.389650786384e-3 1.787707855364e-2 -2.807126106502e-2 -1.725466436321e-2 2.108500861943e-2 -3.237069162473e-2 1.725033730092e-2 -4.726093609517e-2 -3.830438247565e-2 -3.542904190636e-3 4.365893666589e-3 -8.556680773951e-3 -2.838620833919e-2 2.573740222931e-2 2.903337382921e-3 -6.447633262549e-3 -1.248832724736e-2 -3.952294212010e-2 4.911198338180e-3 -3.301244594499e-2 -4.154797177615e-2 -2.443272038555e-2 1.705121077179e-2 -3.105137617866e-3 -3.586960178640e-2 -2.323164778206e-2 3.668129834252e-2 6.936375004563e-3 -2.860259997076e-2 2.230870109159e-2 -3.151641592925e-2 -3.834875345712e-2 4.408840617118e-3 2.168857432416e-2 3.012047543315e-2 -3.942924325618e-3 -2.444234528269e-3 
4.060090980357e-2 -1.947936922667e-2 -3.559591347992e-2 -7.622681744415e-2 -1.415087939082e-2 -5.065232496858e-2 -1.680704886680e-2 -7.098899185348e-3 -4.404561009488e-4 4.306563226217e-2 -1.908414230839e-2 -1.537942887410e-2 2.611861291470e-2 -1.940490218937e-2 -1.071717840170e-2 -2.611785628378e-2 3.972629026474e-2 4.155531819318e-2 -6.533147038807e-2 6.503086321650e-3 -3.831314665851e-3 2.701895875690e-2 -1.123597608810e-2 -1.398836814941e-2 1.987661074886e-2 -1.149647066675e-2 -1.222145740366e-2 -2.708699854669e-2 3.446567279822e-4 -1.846233438416e-2 4.125214570256e-3 2.050165381099e-3 -2.428873411790e-2 -6.080549343743e-3 -6.609028363579e-4 8.446143224842e-3 5.174246288593e-3 1.391906662933e-2 4.960812718371e-3 -2.227710947177e-2 -1.317100886456e-2 2.449119853369e-2 1.533896675200e-2 -1.544834785655e-3 -1.644738477936e-2 1.685527962949e-2 1.054873190820e-2 -3.298546874415e-2 1.036110343443e-2 -2.770988654968e-2 4.791199076059e-2 -1.412927137162e-2 1.811699335989e-3 -1.060721606166e-2 3.765313340023e-3 
2.670587370147e-2 -5.724537516622e-2 1.513620977923e-2 -6.104956617028e-3 -7.300971368374e-3 -1.154017640408e-2 2.433118924363e-2 -2.480389025342e-2 7.039393038856e-3 3.851923691747e-2 8.445823373270e-2 -2.332560705927e-2 -1.181514067165e-2 7.929163105363e-2 5.197120967022e-2 -1.529576667799e-2 8.189275573275e-3 4.134961364096e-2 -1.413954821055e-3 -1.809206384847e-2 4.454565938120e-2 3.260432548807e-2 -4.848837890797e-2 7.154522641933e-3 -1.564218651887e-2 -7.515079612231e-3 -1.447733820509e-2 3.403693150178e-2 6.201637605878e-4 1.513369671346e-2 -6.371721105120e-4 5.670385350935e-2 1.081822641270e-2 -1.686771653534e-2 1.161199526626e-2 -2.882976997994e-2 1.566464066072e-2 3.558955192918e-3 -1.038902453255e-2 2.413073406599e-2 7.900355028940e-3 5.404053627099e-2 1.326039511096e-2 5.047332992327e-3 1.651742915205e-2 2.438902750116e-2 -6.907607607548e-3 -3.879869403068e-3 1.252059991388e-2 5.794563240775e-3 1.458353065123e-3 1.216823810730e-2 -2.253690464065e-2 1.080621454421e-1 3.332265569038e-2 
3.230020447364e-2 -1.787836916895e-2 1.627254338247e-2 4.748736690364e-3 -4.270557332067e-2 5.216079570267e-3 -4.202698994792e-4 1.488131769719e-2 3.071623796977e-2 -2.949618625501e-2 5.219385507236e-2 1.661626841082e-2 -5.838757213839e-2 -3.467168829675e-2 9.788367473867e-3 -3.155976940328e-2 -3.427672161029e-2 3.848859531730e-2 -1.662749376402e-2 1.351197221456e-2 -2.349352981933e-2 5.877150408525e-2 -3.305762266559e-2 1.787345261559e-2 1.788992761960e-2 -5.842702927348e-3 4.770601511974e-2 -1.792959806762e-2 1.273915413206e-2 4.698221625761e-2 -6.214702295977e-3 -1.075377900019e-2 3.311696789344e-3 -3.704392429008e-2 -2.539962582702e-2 2.493177693499e-2 3.045982783689e-2 2.663226229461e-2 -1.368883095836e-2 8.111186709455e-3 -6.078717301927e-2 2.257540045163e-2 -1.617706755995e-2 1.593033115693e-3 -9.798658868491e-3 2.175632165459e-2 -3.409936562590e-3 2.239082675164e-2 -4.933065106316e-2 -4.218463759535e-2 3.987498155551e-2 3.806039809666e-3 -2.377228697717e-3 2.071428535145e-3 -1.498138606627e-2 
4.922353408577e-2 -4.481074173413e-2 1.686824293515e-2 -1.172088834811e-2 -9.801843983315e-3 7.806582669118e-2 -1.470896406155e-2 -2.224226404484e-2 -1.177589548490e-2 3.654978286513e-3 -6.370002918066e-3 -3.085016474039e-3 -2.416534195060e-3 1.032286889975e-2 2.047997508310e-2 4.474336921484e-2 5.958307149648e-3 9.925035717612e-3 -2.357895142680e-2 3.044606056894e-2 4.561810753203e-2 5.976915113767e-3 5.623323272585e-3 5.111311535839e-2 -3.030644290991e-2 1.321618141555e-2 -5.247735395166e-2 1.051396016661e-2 2.988969426784e-2 -9.880887451100e-3 -1.163083144852e-2 2.983577794373e-2 3.299991586837e-2 -2.971771883666e-2 1.555991544986e-2 -4.832252674525e-2 2.241519022196e-2 -1.863160300450e-2 7.476756643050e-2 7.172402084967e-4 3.756089542440e-2 -6.270172118035e-2 -1.123304274475e-2 4.565849137978e-2 -7.496094662993e-3 2.560033854760e-2 1.730063384241e-2 3.246046423399e-2 9.772141589904e-3 -1.598429033958e-2 7.177248729338e-3 7.823196486835e-3 -3.522199648892e-3 -4.652800276676e-2 2.410133835093e-2 
3.980416512202e-2 1.051942883218e-2 -2.108226408535e-2 -5.525873322387e-2 1.222186377420e-2 2.640795849631e-2 -1.004799661759e-1 -2.606176917111e-2 1.136270806011e-1 -2.896680839479e-2 -3.762389102338e-2 -9.795924351492e-2 -1.278486494951e-2 -7.187554970577e-3 -4.203905304153e-2 2.110822533810e-2 -1.553264726887e-2 -3.414549020827e-2 -1.562648976801e-2 -3.494700570111e-2 5.763823289215e-3 -1.385095115811e-2 -6.504685214205e-2 -2.428241663739e-2 -4.130748180168e-2 5.707720927756e-3 -3.606661192659e-2 -2.365653400233e-2 -6.999148325916e-3 1.216960995415e-2 5.455181544066e-3 2.283544777652e-2 1.134013517431e-4 -3.497594250603e-2 2.150991152975e-2 5.840627073987e-3 1.497354285699e-3 -1.343225176135e-2 -2.664993520096e-2 -1.062079260991e-2 6.407081384061e-3 -2.023387399587e-2 -1.364852769729e-2 2.909586789295e-2 -3.891604195532e-2 1.975461605937e-2 2.283456366132e-2 1.026213270250e-3 -2.243816841703e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.349369954100e-2 -1.096475330681e-2 9.433335930318e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.136270806011e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.968213942258e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.136270806011e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018433301790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927112273618e-1 5.100306098815e-1 4.612049743086e-1 7.587331228234e-1 4.546384916566e-1 5.060525175090e-1 1.815070017052e-1 4.893704742059e-1 4.942539200058e-2 3.327809711423e-2 4.870147285963e-3 3.075186788807e-2 4.585937804931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019489936460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977644118647e-1 5.065342797044e-1 4.658103138799e-1 7.597857150851e-1 4.547666826767e-1 4.765535382690e-1 1.840870565440e-1 5.117674977641e-1 4.606830475434e-2 2.673524582349e-2 5.250711365338e-3 3.535554845755e-2 4.901063027173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989417159032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869666951550e-1 5.872014137636e-1 3.904942112256e-1 5.850643592545e-1 3.939392421318e-1 5.413366218484e-1 3.027556337208e-1 5.123149540081e-1 5.057570238504e-2 6.344823033984e-2 6.023424620925e-2 5.895502888212e-2 5.613082010760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034378901833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129276684372e-1 5.001231101201e-1 4.630252987877e-1 7.633346300288e-1 4.866490807373e-1 5.026441596295e-1 1.857152612857e-1 4.603520272902e-1 4.884380438523e-2 3.010097330338e-2 9.963606252132e-3 2.551321448839e-2 4.518606708755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013354857506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937475957229e-1 5.099258551648e-1 4.517258425619e-1 7.615724411436e-1 4.593762657690e-1 5.070816518815e-1 1.827781443367e-1 4.863767125556e-1 4.796063100280e-2 3.212607552165e-2 5.246352481305e-3 2.877645649477e-2 4.666083286927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992186336667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970486222457e-1 5.833240742116e-1 3.959955002992e-1 5.927930607044e-1 3.955507057931e-1 4.966277196716e-1 2.908453633174e-1 5.560097393916e-1 5.643848669279e-2 5.686445417275e-2 5.952241396569e-2 6.179152788207e-2 4.937466831906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980230025303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943538601438e-1 5.859137577874e-1 3.957629204815e-1 5.800213629618e-1 3.851394491975e-1 5.055381292824e-1 2.873503583584e-1 5.642678878696e-1 5.312234291818e-2 5.051183663208e-2 6.475090400990e-2 6.394524312677e-2 4.955197253423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019238347889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882978760884e-1 5.117037079127e-1 4.566818681571e-1 7.637418057665e-1 4.621370003487e-1 4.997232055267e-1 1.875295515171e-1 4.853566678897e-1 4.771376984301e-2 3.269758163659e-2 6.132529473527e-3 3.024280885894e-2 4.727997487036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989501488341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767793990925e-1 5.195302851636e-1 4.517109463733e-1 7.538491190409e-1 4.328325193979e-1 5.016443645859e-1 1.782932310093e-1 5.118400600618e-1 4.756088426691e-2 3.177536135468e-2 2.820005006224e-3 3.397389655535e-2 4.689141643290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997359375030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743906546395e-1 5.211151247859e-1 4.420288717439e-1 7.496731235600e-1 4.504137956614e-1 5.058786051827e-1 1.813213363093e-1 5.046005152982e-1 4.660455178642e-2 3.514762256989e-2 3.160601560236e-3 3.444362605469e-2 4.858094587812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007383824853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923577226815e-1 5.116994098679e-1 4.300180117782e-1 7.456296804144e-1 4.725203955966e-1 5.157024460242e-1 1.882212570353e-1 4.856512966729e-1 4.641449337646e-2 3.490306168471e-2 6.468254232126e-3 2.869001109745e-2 4.910778439165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973443712288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925226644023e-1 5.856419445265e-1 3.982679847399e-1 5.704048047208e-1 3.852578433625e-1 5.457138094542e-1 2.935704115310e-1 5.246198038119e-1 4.915606912528e-2 5.801596461098e-2 6.818195853618e-2 5.118252557261e-2 5.090792789425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020135495635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960513056196e-1 5.076844021626e-1 4.593068987525e-1 7.688796510478e-1 4.538886500395e-1 5.024199486962e-1 1.784865584337e-1 4.914613147486e-1 4.861592510886e-2 3.256988862879e-2 3.833695697002e-3 3.000670988465e-2 4.693054681487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019164368664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976077538576e-1 5.070454708896e-1 4.641057251102e-1 7.560539173989e-1 4.599322812642e-1 4.782298951838e-1 1.841626637498e-1 5.096509443405e-1 4.533885771916e-2 2.721910743367e-2 4.968938366191e-3 3.581368984828e-2 4.903512350238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992982820151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881280093920e-1 5.855824105025e-1 3.900194567832e-1 5.936390241486e-1 3.969149255617e-1 5.394993456187e-1 3.018104229577e-1 5.078009938718e-1 5.121523099505e-2 6.244711766524e-2 5.824337063493e-2 6.020968747346e-2 5.747282454656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035423377533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116915178618e-1 5.005572331486e-1 4.623887745250e-1 7.656989354843e-1 4.796687866321e-1 5.011005498532e-1 1.881693951137e-1 4.656011364878e-1 4.853921919863e-2 3.028617856422e-2 9.586210030543e-3 2.588121616261e-2 4.625422447077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014283000060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954090744460e-1 5.094511580496e-1 4.543027925758e-1 7.601829997627e-1 4.652311698692e-1 5.045651213111e-1 1.812967754400e-1 4.827683302748e-1 4.741565085644e-2 3.286868138865e-2 5.216396582030e-3 2.866647384450e-2 4.690837565966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989724447359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944275092342e-1 5.846055655711e-1 3.875313473039e-1 5.969563825437e-1 3.950915372789e-1 5.012913991939e-1 2.909648953618e-1 5.547497778525e-1 5.772030364273e-2 5.848495518381e-2 5.715764127697e-2 6.082614721812e-2 4.991698569761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976790282110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917250709648e-1 5.872803125164e-1 4.014654112393e-1 5.669764947161e-1 3.876077870427e-1 5.056342549659e-1 2.924530000923e-1 5.633725686416e-1 5.174281742635e-2 4.770753458122e-2 6.813434083499e-2 6.406297756056e-2 4.862771152793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012837802440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886049653233e-1 5.120779075079e-1 4.589773239103e-1 7.537865249593e-1 4.609176729276e-1 5.007248825781e-1 1.915266405716e-1 4.843463359964e-1 4.803902978022e-2 3.106692558436e-2 7.048553175417e-3 2.934778634655e-2 4.637325377879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997184666428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776409676940e-1 5.189656923531e-1 4.477421700186e-1 7.606062970625e-1 4.435740136591e-1 5.060854730593e-1 1.740470815944e-1 5.045626225437e-1 4.801747928270e-2 3.234830675499e-2 1.861276978526e-3 3.479272053623e-2 4.694056489062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999703461576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820375827288e-1 5.166422402496e-1 4.432969990050e-1 7.567898543680e-1 4.522576668946e-1 5.005768745188e-1 1.773514553020e-1 5.052632544091e-1 4.564533904878e-2 3.342934528360e-2 2.799549250698e-3 3.477520624726e-2 4.883809427021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994660188953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774821273813e-1 5.195391015947e-1 4.372811810103e-1 7.494005188115e-1 4.494776706162e-1 5.057535281706e-1 1.800275177135e-1 5.083460860428e-1 4.556372319773e-2 3.345848000475e-2 2.730791691746e-3 3.568525347561e-2 4.991420924260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014574642701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946928170329e-1 5.091790008281e-1 4.466037964359e-1 7.586340477611e-1 4.780667541177e-1 5.073842547586e-1 1.846792990708e-1 4.750042862627e-1 4.716058559585e-2 3.224230733139e-2 6.820611065967e-3 2.729548749847e-2 4.681139494124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012452237755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953445537870e-1 5.093076123742e-1 4.476398470253e-1 7.459129477091e-1 4.671812702552e-1 5.055340103353e-1 1.888453662109e-1 4.896938852142e-1 4.731897256716e-2 3.418838176452e-2 5.977916047567e-3 2.798295120619e-2 4.752452325860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023380647012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973003175974e-1 5.063340131234e-1 4.662362652834e-1 7.724217765063e-1 4.535922753626e-1 4.767666901205e-1 1.781125900725e-1 5.105604562686e-1 4.629896859250e-2 2.643916402025e-2 4.472335118868e-3 3.554945193175e-2 4.929634301393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986905958906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904078717492e-1 5.886001209713e-1 3.852037149269e-1 5.740182360439e-1 4.128403360333e-1 5.454675389421e-1 2.941712756155e-1 5.133236927087e-1 4.840221316240e-2 6.294149356288e-2 6.407146513631e-2 5.367232615381e-2 5.378567390008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974358867539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872194548148e-1 5.911114433840e-1 3.927992394278e-1 5.845937647302e-1 3.761849820961e-1 5.479426295187e-1 2.834685073611e-1 5.308615659934e-1 5.129829357519e-2 5.615952720254e-2 5.902046409866e-2 6.144942027285e-2 5.224957506401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978819222008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948702262797e-1 5.829346414422e-1 3.895857113459e-1 5.857567713280e-1 3.971384096397e-1 5.450200489853e-1 2.917618473644e-1 5.138559829903e-1 4.983112733134e-2 5.857203908908e-2 6.394254046081e-2 5.336908546992e-2 5.218079028130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990516690683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913838581133e-1 5.838634749489e-1 3.971408391245e-1 5.845973066570e-1 3.947415265603e-1 5.365817938326e-1 3.017239334793e-1 5.139405618415e-1 5.107971813623e-2 6.308011402253e-2 6.136622383703e-2 5.677148209274e-2 5.424585803687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034640320412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122154700698e-1 5.001026595823e-1 4.659538207791e-1 7.735617432506e-1 4.663036388177e-1 4.772023272229e-1 1.771582804468e-1 5.013344840179e-1 4.700364760359e-2 2.672849975824e-2 7.359122005983e-3 3.107102861284e-2 4.864559824371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999747474107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739389800583e-1 5.190589543485e-1 4.452740625844e-1 7.523841825892e-1 4.463454316519e-1 4.994108265630e-1 1.844337607275e-1 5.093772396315e-1 4.662891402716e-2 3.449633299552e-2 2.264181315073e-3 3.774886163860e-2 4.838574597632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995234943411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774091628612e-1 5.182732395668e-1 4.512302386894e-1 7.516415488318e-1 4.345096120205e-1 5.011088082989e-1 1.812276701837e-1 5.130361953670e-1 4.744274600047e-2 3.353172647628e-2 2.953959012021e-3 3.571994457849e-2 4.715009152460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012548447915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906689544724e-1 5.115984041397e-1 4.430069909498e-1 7.528118703522e-1 4.685522480833e-1 5.152295690917e-1 1.866589240728e-1 4.798439842760e-1 4.974475227005e-2 3.505235306011e-2 5.558845931167e-3 2.802310697229e-2 4.579844424356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010091335608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916339655394e-1 5.110156988697e-1 4.438392823006e-1 7.562182090119e-1 4.630377951744e-1 5.156851173570e-1 1.838646740826e-1 4.818593680663e-1 4.992447258794e-2 3.399030697978e-2 5.273927550903e-3 2.821378739319e-2 4.553473069385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974515013775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900898840184e-1 5.875880738497e-1 3.893847491253e-1 5.747814211261e-1 3.865254632709e-1 5.484951479876e-1 2.924682985808e-1 5.269176249193e-1 5.030223153594e-2 5.860767792918e-2 6.554729765090e-2 5.260838522196e-2 5.119875855867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996728738255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794100149999e-1 5.168850257547e-1 4.557830003343e-1 7.518672512502e-1 4.439899555505e-1 5.008190841498e-1 1.846249909830e-1 4.975864334741e-1 4.869736081637e-2 3.585988993513e-2 3.513901670749e-3 3.245442198466e-2 4.523740735154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997774179803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794416821484e-1 5.170208841593e-1 4.442320503173e-1 7.622011819936e-1 4.486567762417e-1 5.005997056424e-1 1.769295383573e-1 5.048328112205e-1 4.673897893958e-2 3.281709539746e-2 2.789229132988e-3 3.410897427137e-2 4.740527198101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999900200087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774720236054e-1 5.189389857932e-1 4.429365727324e-1 7.578845663547e-1 4.530749307501e-1 5.051130592971e-1 1.764073435979e-1 5.024622455363e-1 4.667624535510e-2 3.488901343264e-2 2.161430968962e-3 3.380383343451e-2 4.807994922872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996295341458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808742177564e-1 5.170797196318e-1 4.516419541460e-1 7.602265486673e-1 4.387100212240e-1 5.012770957167e-1 1.743372110847e-1 5.075829171097e-1 4.766549677459e-2 3.515482700423e-2 2.081910676923e-3 3.296505154802e-2 4.669837011735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001593983321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818161308901e-1 5.155730080292e-1 4.484128175456e-1 7.676813838335e-1 4.469884765404e-1 4.978416260566e-1 1.725326213060e-1 5.054968772164e-1 4.634834339365e-2 3.545585535327e-2 2.137421021762e-3 3.351067667621e-2 4.779874545875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997858037499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841287053058e-1 5.151973529875e-1 4.487817633325e-1 7.654575464767e-1 4.491555068898e-1 5.076167738016e-1 1.672485258397e-1 4.961845006693e-1 4.846037429652e-2 3.576574669770e-2 1.982911860861e-3 3.247842620949e-2 4.539990313208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000220661926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840453009336e-1 5.149071263037e-1 4.439289129994e-1 7.688391160267e-1 4.519134702650e-1 5.099016900688e-1 1.681103833320e-1 4.947827215031e-1 4.876697156416e-2 3.588338171903e-2 1.689154920459e-3 3.198305630367e-2 4.546937598666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992499748264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778803716683e-1 5.178254144874e-1 4.499236440837e-1 7.488343413909e-1 4.446684180222e-1 5.051832734550e-1 1.857067903652e-1 4.970929464872e-1 4.899016915700e-2 3.577833293315e-2 3.000502873234e-3 3.183765982605e-2 4.577788351456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013542221920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912227218738e-1 5.106564410961e-1 4.769351081111e-1 7.512924002784e-1 4.412441388448e-1 4.671935940063e-1 1.913417167030e-1 5.218150345990e-1 4.578270524989e-2 2.511565462716e-2 6.793836416176e-3 3.561077422176e-2 4.853809589246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999191000111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773215672192e-1 5.184247992592e-1 4.451907328203e-1 7.613997877700e-1 4.457957658082e-1 5.029678795383e-1 1.755801338895e-1 5.063486622156e-1 4.730772837116e-2 3.331965382244e-2 1.959050978035e-3 3.602685784619e-2 4.754838057278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993264631732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802163317283e-1 5.185003800087e-1 4.493145738430e-1 7.460213732738e-1 4.455909980307e-1 4.991173981853e-1 1.828085968286e-1 5.077147736663e-1 4.701765940345e-2 3.250356608343e-2 3.979903820065e-3 3.318380460182e-2 4.729527225887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016674056326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985616810064e-1 5.051675810104e-1 4.914474152942e-1 7.449399613467e-1 4.485347910788e-1 4.549743198285e-1 1.977057680994e-1 5.140238579916e-1 4.539793593364e-2 2.512584841667e-2 8.618421322893e-3 3.472722570406e-2 4.744924929261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995449696681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758808911415e-1 5.192632286726e-1 4.468909635793e-1 7.464083408449e-1 4.406246297535e-1 5.080410752837e-1 1.871713734166e-1 5.040370368012e-1 4.877702927915e-2 3.620737212892e-2 3.306778462076e-3 3.288510698403e-2 4.595587033358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991824971009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762769062689e-1 5.211593843324e-1 4.421734070716e-1 7.502319595531e-1 4.445966790235e-1 5.045616790491e-1 1.781476193820e-1 5.102694321811e-1 4.766801673649e-2 3.255821407413e-2 2.572526501562e-3 3.375497447090e-2 4.785417236390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998651920267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759696314993e-1 5.196307362894e-1 4.519518635533e-1 7.504872431840e-1 4.401075440031e-1 4.992913845068e-1 1.798135897974e-1 5.127887932964e-1 4.708096185593e-2 3.208910969587e-2 2.846723680091e-3 3.879453053520e-2 4.779980837011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025299801937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.058157972829e-1 5.004158118081e-1 4.789786760988e-1 7.758865331772e-1 4.517005172024e-1 4.647784095046e-1 1.773314520669e-1 5.084135315147e-1 4.580958768166e-2 2.649611818472e-2 6.488456387140e-3 3.530998855739e-2 4.787492247011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997474653175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783010099892e-1 5.184677213156e-1 4.447302926437e-1 7.581396862675e-1 4.452829534024e-1 5.046954693979e-1 1.781928816533e-1 5.060302501114e-1 4.709442760765e-2 3.430696348621e-2 2.095941958459e-3 3.255915283107e-2 4.757790251070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994607760222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814389572776e-1 5.168999980682e-1 4.447974165157e-1 7.595774479885e-1 4.447213635292e-1 5.050588195066e-1 1.752831314261e-1 5.042444715448e-1 4.778987667976e-2 3.351883265185e-2 2.503170557282e-3 3.208239001021e-2 4.669188446624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003713051150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831169337153e-1 5.154465611128e-1 4.538526052598e-1 7.531033071409e-1 4.460351429043e-1 5.010482418717e-1 1.778892886991e-1 5.047568770877e-1 4.815802090234e-2 3.314629862550e-2 3.148978906232e-3 3.738280729075e-2 4.662798763366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022358320546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037309827917e-1 5.031658738885e-1 4.833264621190e-1 7.581521382343e-1 4.534840687964e-1 4.621935624892e-1 1.875705098952e-1 5.098200897042e-1 4.539088234879e-2 2.530977050905e-2 7.500706526493e-3 3.497947548859e-2 4.773379775418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996422142051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803304832790e-1 5.170859606499e-1 4.491062585445e-1 7.547816098105e-1 4.451117881019e-1 5.044752281003e-1 1.785885183715e-1 5.020550581667e-1 4.825451101388e-2 3.494185515004e-2 2.955913245020e-3 3.243829793478e-2 4.629665968343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994054278816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809729744974e-1 5.178382618620e-1 4.453752492238e-1 7.603708309554e-1 4.481246066661e-1 5.027042879437e-1 1.714724705099e-1 5.051438564036e-1 4.695873947543e-2 3.291503274428e-2 1.991536231653e-3 3.253850523034e-2 4.764792707265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993620747198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778220897320e-1 5.190387841241e-1 4.495229877815e-1 7.522518604975e-1 4.450788734901e-1 4.982898309561e-1 1.805715996580e-1 5.067338894270e-1 4.735648500728e-2 3.247435379477e-2 3.619198898376e-3 3.391268775236e-2 4.694810607856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995848003148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777506084601e-1 5.175504605289e-1 4.587562653141e-1 7.475610995674e-1 4.445231045169e-1 4.953567208294e-1 1.887601813590e-1 4.987775730579e-1 4.835158282352e-2 3.511959639598e-2 4.970477926303e-3 3.307419402438e-2 4.529613834358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011677838808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906699678589e-1 5.109354976568e-1 4.732437783419e-1 7.595704891395e-1 4.454967976026e-1 4.678275494101e-1 1.853143376219e-1 5.175933831391e-1 4.561477041315e-2 2.578304594573e-2 6.446644345446e-3 3.469273762654e-2 4.848883970657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996487321462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776555809693e-1 5.187623681086e-1 4.436140079248e-1 7.526394718760e-1 4.499121290042e-1 5.084450161156e-1 1.786180017986e-1 5.013194125615e-1 4.806289330074e-2 3.452480841488e-2 2.720377967521e-3 3.386915044324e-2 4.634410297745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997656008723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801986977739e-1 5.175247964400e-1 4.464008677434e-1 7.666602309617e-1 4.489934423320e-1 5.055120427558e-1 1.706282210329e-1 4.993683259955e-1 4.832541116474e-2 3.380558449882e-2 1.952961932121e-3 3.191236236448e-2 4.637306372766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001037138496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761482015315e-1 5.193571889124e-1 4.518336711481e-1 7.574585542587e-1 4.455196561661e-1 4.950277931213e-1 1.816126364106e-1 5.066094801245e-1 4.622936432566e-2 3.569814612382e-2 3.139583757408e-3 3.431161459883e-2 4.809124801684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002394469648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830948237597e-1 5.153275255978e-1 4.467593058764e-1 7.606604827401e-1 4.524194507227e-1 4.977668562345e-1 1.755431304547e-1 5.040433666760e-1 4.642778435420e-2 3.362243147992e-2 2.664118336823e-3 3.619918856411e-2 4.786600485130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994168611928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755653730713e-1 5.199209553572e-1 4.421143172267e-1 7.501998571125e-1 4.386438962884e-1 5.104637329261e-1 1.808757853425e-1 5.084463317238e-1 4.849319935059e-2 3.443538659591e-2 2.389777877868e-3 3.588232075274e-2 4.673767830256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016058954459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950020916462e-1 5.089665230906e-1 4.392192199245e-1 7.564100774018e-1 4.746373759743e-1 5.130411417662e-1 1.879065816338e-1 4.787633968384e-1 4.794722007806e-2 3.427982537624e-2 5.943822683591e-3 2.683491780098e-2 4.710676024441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984221622643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881373906126e-1 5.871676316457e-1 3.853707757364e-1 5.796897103584e-1 3.965721703622e-1 5.486904060971e-1 2.977196288322e-1 5.181344598938e-1 5.052393799969e-2 6.136719892348e-2 6.271424681532e-2 5.449713200613e-2 5.363693335978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017161744668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900810200030e-1 5.113052952222e-1 4.743875549914e-1 7.567438956465e-1 4.454780982523e-1 4.713885816050e-1 1.872592605646e-1 5.157448958979e-1 4.587876226796e-2 2.529866467279e-2 6.286685007440e-3 3.880895650068e-2 4.850007403654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015408193779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895676064491e-1 5.131250339341e-1 4.742711754887e-1 7.622598607895e-1 4.347437673693e-1 4.730750278694e-1 1.766035895484e-1 5.262002505761e-1 4.656700488763e-2 2.591033932485e-2 4.571816208167e-3 3.921539262088e-2 4.929732871320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980121759787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892167547464e-1 5.875326480181e-1 3.849663086390e-1 5.807339361890e-1 3.874134787711e-1 5.498767241096e-1 2.948018141259e-1 5.238034382906e-1 5.106793014342e-2 5.980936834140e-2 6.314434233767e-2 5.441404925622e-2 5.334096681827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015331144332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955926508417e-1 5.076417431653e-1 4.398412791898e-1 7.585872311154e-1 4.720077050031e-1 5.117670785047e-1 1.879241232006e-1 4.810888309991e-1 4.725020416717e-2 3.370729848677e-2 5.930356917893e-3 2.686494763277e-2 4.712769510730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011617479565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908041986456e-1 5.094924142210e-1 4.562116666343e-1 7.604019907441e-1 4.478373384511e-1 5.043916260368e-1 1.853709943548e-1 4.946217973991e-1 4.892502021893e-2 3.179547179892e-2 6.111898223194e-3 2.933594203517e-2 4.631712080170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996027893028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749789115955e-1 5.205499859390e-1 4.362890945990e-1 7.526061700446e-1 4.522091980552e-1 5.083505191012e-1 1.772876053077e-1 5.082099327450e-1 4.623841635320e-2 3.393399794235e-2 2.291996717826e-3 3.401096368716e-2 4.907110094030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995407910299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763132997742e-1 5.191568276389e-1 4.362866175933e-1 7.573875854120e-1 4.553628689005e-1 5.077681537523e-1 1.761492756986e-1 5.029754293126e-1 4.600113872506e-2 3.393943954326e-2 2.666294509760e-3 3.287124142722e-2 4.852973801124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016725048540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972770781081e-1 5.088675580308e-1 4.628961124695e-1 7.547447251843e-1 4.501209583666e-1 5.098562160578e-1 1.815008679487e-1 4.879014560704e-1 5.015039589756e-2 3.471721620752e-2 4.789713278845e-3 2.817245057603e-2 4.573030034334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036532880707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.094131613942e-1 5.053650858513e-1 4.680100460502e-1 7.632801624306e-1 4.938904926742e-1 4.996767395884e-1 1.794605410227e-1 4.560888447280e-1 4.913499749440e-2 2.998775058892e-2 1.127463795061e-2 2.487871411943e-2 4.607170681420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977105641105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888110340905e-1 5.894977190678e-1 3.912306773613e-1 5.660211871173e-1 3.980095484639e-1 5.197991672261e-1 2.877752490026e-1 5.567373273970e-1 5.277471606752e-2 5.045248865528e-2 6.460632587939e-2 6.256709308843e-2 4.882310768828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995019351181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958615852285e-1 5.853351378340e-1 3.917802217564e-1 5.872828683952e-1 4.000426032828e-1 5.105345892031e-1 2.931037871896e-1 5.466727829593e-1 5.722543033348e-2 5.921751454956e-2 5.803852392342e-2 6.139642725940e-2 4.852787926631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025001746009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993376916842e-1 5.075468865982e-1 4.635063474343e-1 7.539129052332e-1 4.584645497425e-1 5.041251780719e-1 1.834657811067e-1 4.891981923820e-1 4.966064804593e-2 3.401497553228e-2 4.722808116612e-3 2.984065299342e-2 4.720512906772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990461995239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973591019661e-1 5.817647118648e-1 3.966305652091e-1 5.982433350635e-1 3.799519788222e-1 5.385912220905e-1 2.944518880812e-1 5.232674263539e-1 5.228265582130e-2 5.736532769255e-2 5.664843072249e-2 5.905518472894e-2 5.485016682238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975999276599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870886664149e-1 5.898017011960e-1 3.870882127329e-1 5.507898353415e-1 4.137914595592e-1 5.449837837559e-1 3.043185779043e-1 5.143022863449e-1 4.700376940816e-2 6.277750021891e-2 6.896277989650e-2 5.196726338418e-2 5.312344044229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021255161872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999349013821e-1 5.051746426896e-1 4.704112971807e-1 7.613869027763e-1 4.519221514372e-1 4.737942465382e-1 1.846455178118e-1 5.109192367543e-1 4.600228873287e-2 2.620796704152e-2 6.111103165841e-3 3.571110757890e-2 4.903379878302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993635376742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775144296369e-1 5.181434592271e-1 4.560048095913e-1 7.527557721794e-1 4.417512045997e-1 4.945655159229e-1 1.816762128590e-1 5.062679211473e-1 4.761701467799e-2 3.079539808884e-2 3.661221871599e-3 3.631577492553e-2 4.656664201478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978531814442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870123095920e-1 5.906500166820e-1 3.829223627127e-1 5.654204627799e-1 4.144495322476e-1 5.484941524222e-1 2.910276100192e-1 5.190545539367e-1 4.720420235212e-2 6.152446412454e-2 6.595493649563e-2 5.071782751345e-2 5.409938356353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995441396214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014850289749e-1 5.807265084100e-1 4.012219701073e-1 5.935683340687e-1 3.921898901168e-1 5.333171662688e-1 2.941940788485e-1 5.176242535565e-1 5.134249986867e-2 5.759743037344e-2 5.935809103625e-2 5.863260413469e-2 5.418354044962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018679300324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012623237573e-1 5.042103567153e-1 4.950509631464e-1 7.508438102423e-1 4.496598980863e-1 4.493701269943e-1 1.934145130870e-1 5.142355769801e-1 4.506669111787e-2 2.421551315446e-2 8.250988127397e-3 3.565406792579e-2 4.744447098942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995766075913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840934540412e-1 5.162037472682e-1 4.495948889244e-1 7.534078445439e-1 4.484392548941e-1 4.970050419551e-1 1.789000656160e-1 5.048698698911e-1 4.696668340628e-2 3.200683509129e-2 3.508788293411e-3 3.364509708122e-2 4.712450490733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975991329621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837974777355e-1 5.918622863111e-1 3.958919921329e-1 5.637701742186e-1 3.937455392302e-1 5.427122454596e-1 2.973139613617e-1 5.271791958094e-1 4.815977735628e-2 5.905884028340e-2 6.651455511014e-2 5.329901487520e-2 5.268626973661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028834303721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015860259516e-1 5.090323147105e-1 4.408738295178e-1 7.648304496357e-1 5.079323908823e-1 5.147088767195e-1 1.785251246074e-1 4.513240996521e-1 4.849540187716e-2 3.138269101194e-2 1.049259061087e-2 2.359053608992e-2 4.605997245463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994104902150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778499295351e-1 5.177111383450e-1 4.551142062297e-1 7.430793018075e-1 4.392831267490e-1 5.054975688110e-1 1.892462687465e-1 4.996799585491e-1 4.964996022329e-2 3.551374547004e-2 3.516294327203e-3 3.267680034078e-2 4.528660301551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990541976260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772853937188e-1 5.193864390663e-1 4.488156798276e-1 7.517101743949e-1 4.437788370479e-1 5.027188717780e-1 1.781537048219e-1 5.049854860524e-1 4.765054544018e-2 3.314641921611e-2 3.207468025594e-3 3.319836918163e-2 4.650458768890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034389143174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.161159920791e-1 4.980950008958e-1 4.653782797523e-1 7.540848453520e-1 4.802937168298e-1 4.971666239541e-1 1.956921752858e-1 4.674465083190e-1 4.847201020133e-2 2.797180080287e-2 1.155564647598e-2 2.699408975688e-2 4.512245346896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984688161511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.811380964499e-1 5.893779765981e-1 3.937216065996e-1 5.799628590027e-1 3.916070598107e-1 5.387130149730e-1 3.046476512099e-1 5.167702660645e-1 5.071126097048e-2 6.181491882951e-2 6.070276803154e-2 5.959357836770e-2 5.592710460333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021017412016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026525286102e-1 5.044736176071e-1 4.765168442121e-1 7.532239769859e-1 4.547593871010e-1 4.675941075104e-1 1.899443999273e-1 5.094309407144e-1 4.572489376323e-2 2.586113487040e-2 6.830755336511e-3 3.557128572775e-2 4.843353964976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018619748144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970959183261e-1 5.062225242982e-1 4.682524925640e-1 7.547149387415e-1 4.491766870195e-1 4.911729979988e-1 1.943376375823e-1 4.951930992998e-1 4.807767894278e-2 3.055553340894e-2 6.785275801280e-3 3.116970680930e-2 4.586525735197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011725312908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903881402239e-1 5.101415145082e-1 4.580306107331e-1 7.537416717156e-1 4.477764251296e-1 4.976370761849e-1 1.942978194012e-1 4.961052888056e-1 4.808455497199e-2 3.111313524741e-2 6.950254301579e-3 3.115000955804e-2 4.630881212702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991450573345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941115131957e-1 5.823126727785e-1 3.914859406334e-1 5.913000087246e-1 3.959613186970e-1 4.844384269016e-1 2.969194926683e-1 5.668584131485e-1 5.456227481813e-2 5.237683196333e-2 6.380972066930e-2 6.539087565768e-2 5.192308348921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993375386656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.035362058773e-1 5.786338733980e-1 4.001377745408e-1 5.913486026496e-1 4.032511648512e-1 4.773744174678e-1 2.977585854247e-1 5.567173615040e-1 5.445231291892e-2 5.143927668507e-2 6.392375877805e-2 6.433777791288e-2 5.046427464766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008972587137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899654596799e-1 5.113071282863e-1 4.567948099565e-1 7.520932662037e-1 4.443293946388e-1 5.004939157019e-1 1.934214211988e-1 4.960530946968e-1 4.870276032851e-2 3.254049425343e-2 6.257298180261e-3 3.086647628797e-2 4.614706772394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016551731499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906145045943e-1 5.112377288986e-1 4.657616660577e-1 7.601489114322e-1 4.430611636156e-1 4.801457163143e-1 1.825827724443e-1 5.207115330658e-1 4.638820761665e-2 2.629472521020e-2 4.758977252917e-3 3.589056758031e-2 4.895525741565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998542030129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760529125161e-1 5.202423404783e-1 4.334366486792e-1 7.564191765428e-1 4.471673962238e-1 5.109005223937e-1 1.787208626783e-1 5.079195326912e-1 4.717872839185e-2 3.412158347965e-2 2.363062041116e-3 3.544042173588e-2 4.857884227770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994739687611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754905943371e-1 5.205684883133e-1 4.448784305701e-1 7.512460903573e-1 4.423728097770e-1 5.015305775172e-1 1.811590597608e-1 5.101289902596e-1 4.667631261372e-2 3.374552825121e-2 3.266108133866e-3 3.513050645503e-2 4.854619126471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015810533309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939361683935e-1 5.090104226943e-1 4.643183788631e-1 7.619137989500e-1 4.438753626745e-1 4.810845611721e-1 1.809877957363e-1 5.186803521658e-1 4.621346687827e-2 2.657430899089e-2 4.641020129661e-3 3.566601253410e-2 4.890888412655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994779261274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743335222079e-1 5.211922641990e-1 4.451201656513e-1 7.524509105861e-1 4.416231645593e-1 5.095684449421e-1 1.778884145075e-1 5.073457323412e-1 4.835225112246e-2 3.423207264071e-2 2.237670269778e-3 3.344813668436e-2 4.698651156200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992803051130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754997175185e-1 5.201657200958e-1 4.453920253091e-1 7.520647402586e-1 4.366169651816e-1 5.040621306394e-1 1.784709922332e-1 5.154157645906e-1 4.762635621762e-2 3.320063918636e-2 2.405759503658e-3 3.426592871448e-2 4.761631168148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997068810467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773989635922e-1 5.182132959094e-1 4.462257462993e-1 7.614236951310e-1 4.418890055253e-1 5.036486430308e-1 1.745755453342e-1 5.090627322499e-1 4.703700812318e-2 3.307262300523e-2 1.901403316829e-3 3.505480391692e-2 4.756534503264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998025173895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793350752138e-1 5.178955192104e-1 4.441339153240e-1 7.617663669268e-1 4.434979513322e-1 5.070869889009e-1 1.721672201902e-1 5.085338308547e-1 4.695524491980e-2 3.288849623545e-2 1.655466387567e-3 3.434579820850e-2 4.776330019040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020568378269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967045957932e-1 5.075530158088e-1 4.661896875828e-1 7.622266805508e-1 4.513406455389e-1 5.033185730841e-1 1.800591435148e-1 4.886229174638e-1 5.007830958728e-2 3.490262730483e-2 5.011299251763e-3 2.867141165637e-2 4.588947113187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992968876289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743905573043e-1 5.198893528331e-1 4.357943800393e-1 7.528679871166e-1 4.521032094829e-1 5.121222348626e-1 1.812583698767e-1 4.993570604576e-1 4.732934576756e-2 3.569604754884e-2 2.891535998943e-3 3.186950675705e-2 4.739928824412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017695878786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967796314913e-1 5.069110811146e-1 4.542323969813e-1 7.486319330583e-1 4.786389903434e-1 5.070643091985e-1 1.931721394966e-1 4.707391836548e-1 4.752615152821e-2 3.235891535066e-2 7.406748149186e-3 2.821970628926e-2 4.601469212978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997135960922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.010096302854e-1 5.802439954852e-1 3.954992360784e-1 6.023073201872e-1 3.918818251006e-1 5.088789232295e-1 2.928248624619e-1 5.432263243163e-1 5.864747382146e-2 6.196548238458e-2 5.554538486687e-2 5.567373298959e-2 4.943176971535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018612838474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918066163627e-1 5.126251639243e-1 4.689220224122e-1 7.514850421898e-1 4.680053763797e-1 4.962243239260e-1 1.877776953016e-1 4.794492380568e-1 4.815658925969e-2 3.344617926429e-2 7.187106634225e-3 2.695683060529e-2 4.657065415703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982103971304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911046149512e-1 5.879025908380e-1 4.146779093380e-1 5.594090320054e-1 3.896144518576e-1 5.054818746428e-1 2.974171823183e-1 5.555383622853e-1 5.225178898070e-2 4.874177370362e-2 6.856606719752e-2 6.485145560209e-2 4.654686758337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994566357386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002591706580e-1 5.804798147516e-1 3.948678992489e-1 6.027760902942e-1 3.908730210370e-1 5.117833106257e-1 2.903352256248e-1 5.435117332604e-1 5.856087829906e-2 6.191838248664e-2 5.488875922361e-2 5.507012519520e-2 4.924194668077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017086574455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975812862711e-1 5.059895920131e-1 4.557440240452e-1 7.506253843652e-1 4.822986757752e-1 5.058066995849e-1 1.924829505333e-1 4.656034170703e-1 4.743633656182e-2 3.295128582897e-2 7.721400712718e-3 2.739984038036e-2 4.544568131293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994029917088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823466765546e-1 5.169507239936e-1 4.498221596408e-1 7.594634042251e-1 4.433368624711e-1 5.013868747884e-1 1.726831139815e-1 5.071002212780e-1 4.731422655018e-2 3.171322495942e-2 2.304113008637e-3 3.238736428614e-2 4.722095135076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991610702898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770689991923e-1 5.190781747785e-1 4.373890660857e-1 7.505190054921e-1 4.484582492105e-1 5.080672289713e-1 1.819557855001e-1 5.050387161831e-1 4.610506241501e-2 3.298873161564e-2 2.971926111635e-3 3.323178430482e-2 4.873797303681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995224858487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794656924716e-1 5.188235448893e-1 4.404116251532e-1 7.502006279426e-1 4.542472476684e-1 5.056176479381e-1 1.798852624995e-1 5.024048787498e-1 4.581337201462e-2 3.334591639709e-2 3.455410332958e-3 3.297649711670e-2 4.857713531344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994264482238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772778435411e-1 5.188879351440e-1 4.487089149021e-1 7.549651385206e-1 4.391911398190e-1 5.073489328734e-1 1.771592362660e-1 5.060217710036e-1 4.822295827132e-2 3.355083315864e-2 2.629329016391e-3 3.351177243360e-2 4.678867728819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994161577001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822660611771e-1 5.167556217799e-1 4.477876749097e-1 7.604446596961e-1 4.460043849276e-1 4.998391206372e-1 1.723476125521e-1 5.070962738341e-1 4.658568665461e-2 3.250628836607e-2 2.125810436845e-3 3.259551242808e-2 4.780686960144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995931465267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812941822172e-1 5.172434626408e-1 4.445717568970e-1 7.602014802259e-1 4.484098908952e-1 5.072254991458e-1 1.726663238829e-1 5.033845172276e-1 4.740999766528e-2 3.227523171558e-2 1.785991920514e-3 3.222195530089e-2 4.724117553249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995066531879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795320445353e-1 5.175106639319e-1 4.493468789434e-1 7.547741186531e-1 4.466820721135e-1 5.023894051705e-1 1.793242442792e-1 5.020457941848e-1 4.768825029918e-2 3.249805928270e-2 2.990713947422e-3 3.366639540654e-2 4.661789113097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019276866837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005429221772e-1 5.058974573160e-1 4.798806458933e-1 7.529736661972e-1 4.496028278610e-1 4.657014446807e-1 1.876406874083e-1 5.147928481987e-1 4.547552864224e-2 2.508913453136e-2 6.434451673105e-3 3.656871465483e-2 4.867653760271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996605070624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777015148666e-1 5.190431229567e-1 4.436119692379e-1 7.550927224558e-1 4.478798692794e-1 5.070036940653e-1 1.781738715724e-1 5.032684155254e-1 4.826419606482e-2 3.366303848918e-2 2.581665984012e-3 3.366598632193e-2 4.665500380489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995095239091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807009667462e-1 5.172039990532e-1 4.505070128620e-1 7.567091075260e-1 4.423980598762e-1 5.016671338080e-1 1.773863776929e-1 5.045588856098e-1 4.790431594457e-2 3.339956395673e-2 2.881109920183e-3 3.315323907661e-2 4.662546701831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019486000356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998305299096e-1 5.065750518246e-1 4.534212768164e-1 7.544183282366e-1 4.787848283698e-1 4.998348398545e-1 1.870605764237e-1 4.777128458842e-1 4.708769413960e-2 3.283089274008e-2 6.382827243354e-3 2.860951676135e-2 4.693679215262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994077650047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939498906937e-1 5.851663310213e-1 3.901097409544e-1 5.911371487778e-1 4.060417266311e-1 5.372165735144e-1 2.928527023110e-1 5.135813076703e-1 4.963574410236e-2 6.326754915249e-2 5.721368252660e-2 5.741112653347e-2 5.649412615812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997330154015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745946262923e-1 5.204631027772e-1 4.494653289815e-1 7.577582987313e-1 4.418597985379e-1 4.994223129831e-1 1.801889097299e-1 5.069581497943e-1 4.768812842095e-2 3.421468570197e-2 2.265233407551e-3 3.519394037374e-2 4.725763828364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008614407560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868208868064e-1 5.147581109530e-1 4.750254548469e-1 7.530920625779e-1 4.425833724130e-1 4.675511244770e-1 1.857415687904e-1 5.213694876595e-1 4.572638818402e-2 2.490739758147e-2 6.453737751387e-3 3.566291252687e-2 4.892190299243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972842105647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921399580232e-1 5.892379503105e-1 3.975568693031e-1 5.699838010094e-1 3.860421758979e-1 5.465075415563e-1 2.849086539071e-1 5.287033770462e-1 5.009832941161e-2 5.560536339787e-2 6.513558950942e-2 5.646890134736e-2 5.045359492705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037659902752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163987028552e-1 4.971961531251e-1 4.745077915742e-1 7.733786467460e-1 4.711729804160e-1 4.693211945720e-1 1.804170633285e-1 4.952359007505e-1 4.627978340591e-2 2.663755608723e-2 9.196151818494e-3 2.946331939660e-2 4.845465867575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021868386236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921566887604e-1 5.106164117367e-1 4.470454403339e-1 7.686017539952e-1 4.697047471898e-1 5.024048916409e-1 1.765284337549e-1 4.886569320817e-1 4.739991095592e-2 3.684253279732e-2 4.904711580813e-3 2.895797351936e-2 4.804795788902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005769649573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822827107800e-1 5.144530625682e-1 4.436666667884e-1 7.716843888259e-1 4.525775192534e-1 5.014164701765e-1 1.733088299658e-1 5.003047305945e-1 4.649817748176e-2 3.432746661815e-2 1.735869470590e-3 3.578413317302e-2 4.772962387685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999960565952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785757404340e-1 5.172302934906e-1 4.477051527600e-1 7.523568062789e-1 4.522039520764e-1 4.984635430987e-1 1.829732292545e-1 5.022505993032e-1 4.678275821843e-2 3.493293886076e-2 2.930241867550e-3 3.601435516902e-2 4.754095514024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993558692874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761873587816e-1 5.201068767009e-1 4.456640777364e-1 7.502832254091e-1 4.419022057337e-1 5.101918220471e-1 1.803145290849e-1 5.027214585854e-1 4.917959324966e-2 3.384704095391e-2 2.457392414117e-3 3.448066111388e-2 4.622245106334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984462530500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887270419588e-1 5.868363019823e-1 3.857509578930e-1 5.913911411017e-1 3.892879619020e-1 5.474453897681e-1 2.892250569383e-1 5.231905684925e-1 5.054100418310e-2 6.136289257426e-2 5.920722117444e-2 5.665823669451e-2 5.483875583715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980907937737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926906715889e-1 5.868763486559e-1 3.883719072909e-1 5.797380339142e-1 3.936086134344e-1 5.486274412235e-1 2.892807952183e-1 5.212090500019e-1 5.036828731906e-2 5.904648799425e-2 6.401429914487e-2 5.523092617983e-2 5.184507577135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013912514409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912574781222e-1 5.120052913723e-1 4.706017081007e-1 7.615227274743e-1 4.435160273622e-1 4.721203167829e-1 1.806731640376e-1 5.209296400600e-1 4.628285475249e-2 2.553359180099e-2 5.212770972043e-3 3.529163522090e-2 4.896530835036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996870582168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777058950930e-1 5.184715242148e-1 4.469300955794e-1 7.536938864971e-1 4.449903390667e-1 5.059983807493e-1 1.790378013900e-1 5.055448981504e-1 4.798645456936e-2 3.337316749100e-2 2.446890010689e-3 3.397164728496e-2 4.671960207143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997542594133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792171802444e-1 5.181421235867e-1 4.411657623392e-1 7.590741817204e-1 4.445153224812e-1 5.082363794857e-1 1.754558626936e-1 5.081552649728e-1 4.720367944140e-2 3.307619597744e-2 1.858727943014e-3 3.342021794547e-2 4.802169530132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012472714196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912947274624e-1 5.108857800857e-1 4.408853621113e-1 7.554951575951e-1 4.703622085084e-1 5.139259992096e-1 1.835967321821e-1 4.846632059738e-1 4.791847827186e-2 3.345479743979e-2 5.146727648269e-3 2.779772906284e-2 4.704580864448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995020945373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778592626585e-1 5.190605120520e-1 4.482621888007e-1 7.540658187298e-1 4.407608451014e-1 5.087171284742e-1 1.769178610445e-1 5.047345003682e-1 4.855727883494e-2 3.375684212679e-2 2.545794138859e-3 3.332324778126e-2 4.645966526151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993601617661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803837394908e-1 5.182355930812e-1 4.400348823074e-1 7.513698207003e-1 4.503892093734e-1 5.049628435825e-1 1.787414362695e-1 5.055277151617e-1 4.575634062505e-2 3.319706380711e-2 3.106287326121e-3 3.302964711428e-2 4.886703882155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979745361151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930139209045e-1 5.856639042467e-1 4.227949905468e-1 5.609076750040e-1 3.907185083077e-1 4.974014007780e-1 2.950452218890e-1 5.559782513463e-1 5.159601116448e-2 4.695828246732e-2 6.912995117397e-2 6.362496482238e-2 4.691227849947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016764870097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947782960779e-1 5.101778233503e-1 4.624524575678e-1 7.526689408647e-1 4.658093268428e-1 5.006532535130e-1 1.861837063265e-1 4.825562848764e-1 4.757986275816e-2 3.213093726892e-2 6.969476665899e-3 2.821195885638e-2 4.659254512784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998096523355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755539485443e-1 5.198183882196e-1 4.445240089631e-1 7.591730781828e-1 4.433982069933e-1 5.069288691142e-1 1.755951150061e-1 5.087277861171e-1 4.766256883347e-2 3.465286080065e-2 1.721859720961e-3 3.270414443383e-2 4.763568842503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001611667594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801644831256e-1 5.160911949423e-1 4.490514179592e-1 7.643457380887e-1 4.426097329029e-1 5.046704587388e-1 1.762154820234e-1 5.037449586766e-1 4.816245444201e-2 3.533336849207e-2 2.140785247297e-3 3.283034091227e-2 4.625125204280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996339143855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765098940480e-1 5.189232564090e-1 4.380839683808e-1 7.541364632359e-1 4.509335017396e-1 5.121914854847e-1 1.796786936320e-1 4.997794984588e-1 4.772948198003e-2 3.601527640495e-2 2.705458426103e-3 3.258679571088e-2 4.706536994431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018113085719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965736070395e-1 5.066705533081e-1 4.643224101730e-1 7.673223366420e-1 4.500047910710e-1 5.028948976667e-1 1.792496920562e-1 4.878871840537e-1 4.949838559124e-2 3.348546694144e-2 5.594860865448e-3 2.911480820247e-2 4.549409210760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002730270913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823359111129e-1 5.162417849321e-1 4.514193562328e-1 7.616007402849e-1 4.404569801115e-1 5.078339508441e-1 1.735824666143e-1 5.031051138252e-1 4.939002883019e-2 3.659080160887e-2 1.888123798758e-3 3.287232813130e-2 4.541268458658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998038526350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755587608714e-1 5.197666054499e-1 4.452797287062e-1 7.595880843457e-1 4.477010183051e-1 5.037999267805e-1 1.741245948250e-1 5.068713735903e-1 4.718304143803e-2 3.593783344115e-2 1.818163291426e-3 3.269498264272e-2 4.771441266250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014058252367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914758961126e-1 5.108415619341e-1 4.430630083327e-1 7.520596825082e-1 4.740196937944e-1 5.115513801938e-1 1.864621187245e-1 4.821317557273e-1 4.773216553545e-2 3.377810888927e-2 6.079236916769e-3 2.766662910494e-2 4.719701459275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998403651886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792127914978e-1 5.178144725504e-1 4.395659906080e-1 7.595049443716e-1 4.453217350597e-1 5.084763481769e-1 1.756873766694e-1 5.084970416246e-1 4.684205382837e-2 3.367734370434e-2 1.826373936008e-3 3.369434123045e-2 4.828283862879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997647142438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798756567171e-1 5.172736203708e-1 4.419446842703e-1 7.613996152497e-1 4.468097638443e-1 5.064254325287e-1 1.733497834602e-1 5.073414892462e-1 4.701528738110e-2 3.348254892580e-2 1.746425617477e-3 3.325217825649e-2 4.773065656970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998798651325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795635997572e-1 5.175385166228e-1 4.433077616707e-1 7.584190940443e-1 4.416467321245e-1 5.075629869209e-1 1.770292264048e-1 5.096585122079e-1 4.789360678672e-2 3.266834834574e-2 2.031253651214e-3 3.426659064473e-2 4.721242214353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988445872809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908665498747e-1 5.860998213696e-1 4.013908376602e-1 5.896882570361e-1 3.861382014217e-1 5.369521565315e-1 2.921812053884e-1 5.221854476064e-1 5.095282052196e-2 5.918615839375e-2 5.932260062083e-2 5.964715496647e-2 5.383466141735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974102143938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907267145455e-1 5.867203286721e-1 3.830016948462e-1 5.764114683924e-1 4.010028013828e-1 5.502096288334e-1 2.881139714270e-1 5.213844500739e-1 4.836042962540e-2 6.051905943544e-2 6.364013848893e-2 5.135269806272e-2 5.265876015244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016325113590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931939752037e-1 5.090678318402e-1 4.640601346567e-1 7.646473278476e-1 4.473432259321e-1 4.792324368377e-1 1.795769737578e-1 5.178975114600e-1 4.649081529437e-2 2.660459652833e-2 4.577622173711e-3 3.446360130329e-2 4.916906075424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995384689639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746870898778e-1 5.201726893632e-1 4.493846758787e-1 7.531664432612e-1 4.410641143615e-1 5.017089197779e-1 1.788112758065e-1 5.095715654197e-1 4.765008849987e-2 3.512765101664e-2 2.259594894163e-3 3.464994691874e-2 4.713063456304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023014933924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999466084257e-1 5.060177888648e-1 4.592812300869e-1 7.655255749878e-1 4.564076006982e-1 4.823729969012e-1 1.764818964419e-1 5.128286275185e-1 4.634938951402e-2 2.720347011822e-2 3.392986563091e-3 3.695126227400e-2 5.025550152970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015209129681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970993904374e-1 5.082994270825e-1 4.408246867698e-1 7.615499661871e-1 4.684734872769e-1 5.124883573879e-1 1.781263828048e-1 4.857964757538e-1 4.864077858659e-2 3.355991193249e-2 3.947135833637e-3 2.929192008301e-2 4.711120954517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998031018969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778977895230e-1 5.180826239489e-1 4.494174453240e-1 7.610926654767e-1 4.392721329160e-1 5.056424484609e-1 1.771974527813e-1 5.053841800399e-1 4.844894458709e-2 3.405842842669e-2 2.355739824488e-3 3.295603471399e-2 4.622513294622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998533058762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788839457219e-1 5.179766841919e-1 4.411442222258e-1 7.625762807048e-1 4.496352965947e-1 5.048002715851e-1 1.724643776430e-1 5.072108410456e-1 4.673687999536e-2 3.456500169859e-2 1.767158946167e-3 3.264799133376e-2 4.812410707491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985198493850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862736491248e-1 5.869909318909e-1 4.017225729531e-1 5.860718306877e-1 3.861900217808e-1 5.353273157111e-1 2.977092551180e-1 5.203292595744e-1 5.125751256992e-2 5.994125731682e-2 6.016781550317e-2 5.933434865637e-2 5.388272296257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012963374653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954465893782e-1 5.087658765853e-1 4.489596575107e-1 7.538183524830e-1 4.667829848356e-1 5.043608673996e-1 1.836674876360e-1 4.885438390626e-1 4.743300059776e-2 3.272622251808e-2 5.154900041454e-3 2.970130648959e-2 4.760229011494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992554521740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765507468343e-1 5.198836498376e-1 4.420326768862e-1 7.529257406896e-1 4.443512277966e-1 5.082688160029e-1 1.792136335094e-1 5.059911753764e-1 4.797780424035e-2 3.310378250831e-2 2.638185309550e-3 3.271477557704e-2 4.690230717236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992660759425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761470532327e-1 5.190947272143e-1 4.494574901733e-1 7.531140942689e-1 4.372115934086e-1 5.021748686147e-1 1.806451597503e-1 5.116050881092e-1 4.784191698695e-2 3.233587019871e-2 2.760690853994e-3 3.344826734758e-2 4.682393926610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016156787221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960225764384e-1 5.082931199079e-1 4.447767890001e-1 7.519976246112e-1 4.764384890249e-1 5.093735402014e-1 1.880563452243e-1 4.796199298871e-1 4.741878933892e-2 3.356628540481e-2 6.610888579319e-3 2.700617002754e-2 4.697623957564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978259181887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879515258538e-1 5.870395280957e-1 3.836222585945e-1 5.722844428268e-1 4.054635600685e-1 5.486029618437e-1 2.967264624460e-1 5.165354644396e-1 4.871650479475e-2 6.122942011356e-2 6.559911183617e-2 5.245408699602e-2 5.203385397811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015486061049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927560402865e-1 5.101794888068e-1 4.662797151208e-1 7.585184254447e-1 4.455183768051e-1 4.797106116556e-1 1.806852515257e-1 5.196662713746e-1 4.653955426469e-2 2.627597349266e-2 4.937911599202e-3 3.557929972199e-2 4.883914095120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997307836977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784750145891e-1 5.186404835630e-1 4.439289841056e-1 7.562637564672e-1 4.414525493721e-1 5.070598458932e-1 1.789025062779e-1 5.062380222002e-1 4.823550302274e-2 3.357676037443e-2 2.500732899231e-3 3.494589455730e-2 4.708778365498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994267919593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776895898630e-1 5.189899086995e-1 4.437623355200e-1 7.585745989526e-1 4.442878041427e-1 5.092263530592e-1 1.734301552105e-1 5.065972680985e-1 4.766484666227e-2 3.243862224431e-2 1.829920037744e-3 3.259777638529e-2 4.717874071748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998488395281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808845030670e-1 5.168582859639e-1 4.459752667909e-1 7.587021444484e-1 4.443649477577e-1 5.034393290030e-1 1.773918682111e-1 5.071522925965e-1 4.693692618928e-2 3.292523566839e-2 2.483377431591e-3 3.355387419571e-2 4.782034395736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999854689383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808054935834e-1 5.165980526933e-1 4.537926852437e-1 7.568833263121e-1 4.424692635369e-1 4.971905775562e-1 1.783413394568e-1 5.081130876071e-1 4.738547858768e-2 3.298074120726e-2 3.051114842862e-3 3.507472708882e-2 4.716880166669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018497639104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956550130780e-1 5.079638286049e-1 4.782624401984e-1 7.544947268161e-1 4.465516958203e-1 4.676963933981e-1 1.864284850186e-1 5.194143321052e-1 4.560475218464e-2 2.550322981455e-2 6.257499884680e-3 3.607313075002e-2 4.859211143089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994541873454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785976911661e-1 5.188737024484e-1 4.390283211719e-1 7.499633987542e-1 4.473984062737e-1 5.063732524045e-1 1.797999873046e-1 5.090032005270e-1 4.631183462049e-2 3.305498535399e-2 2.796328328462e-3 3.429189548369e-2 4.904886961650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994782207811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779790993595e-1 5.187015573568e-1 4.449977119359e-1 7.581518415982e-1 4.414094003001e-1 5.088559970117e-1 1.733357915253e-1 5.090166792440e-1 4.797385169103e-2 3.251780970937e-2 1.856284250726e-3 3.300620334237e-2 4.697998048574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998408207114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798739429781e-1 5.168039506387e-1 4.508336961231e-1 7.590319142995e-1 4.447747146502e-1 5.026756544537e-1 1.769263378953e-1 5.037106373924e-1 4.787458444071e-2 3.246255907040e-2 2.553545917531e-3 3.441958897744e-2 4.646708027702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997538444402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808789493099e-1 5.171646524517e-1 4.432883510903e-1 7.605870194776e-1 4.445912111053e-1 5.059990139303e-1 1.743324571142e-1 5.081334152158e-1 4.735391092216e-2 3.234454613965e-2 2.376826069213e-3 3.307023249539e-2 4.741785908066e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993708707925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207704459143e0 4.047589585262e-1 1.170107596033e0 1.137215843263e0 1.873132794317e0 1.449277440370e-1 7.672423004304e-2 -6.877663871426e-2 5.208553847913e-3 1.695873009436e-2 1.256744403757e-2 9.634153167809e-3 3.544840128401e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991474229429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210248467110e0 4.030173008038e-1 1.694549470143e0 1.131224740226e0 1.355531669357e0 -1.432976910880e-2 7.393241907351e-2 8.999568813190e-2 3.908785161506e-3 1.128176207811e-2 1.262931292963e-2 1.481265108033e-2 4.671732443081e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980558817591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196746406432e0 4.108986483192e-1 1.691539838622e0 1.127200965608e0 1.344334168288e0 -1.011480907750e-2 7.639801970671e-2 9.579366356770e-2 3.864880089068e-3 1.146944890981e-2 1.283633455077e-2 1.502457346951e-2 4.566679105850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993147444270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207361427920e0 4.047232898002e-1 1.168473216739e0 1.140736659324e0 1.870349334669e0 1.431486608610e-1 7.791995107956e-2 -6.764918651044e-2 5.278645153874e-3 1.715445752321e-2 1.239172326576e-2 9.744958287655e-3 3.514306157642e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995897500112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226861602190e0 3.942432324106e-1 1.690072432616e0 1.140360115920e0 1.352548669038e0 -1.433224563515e-2 7.371018135717e-2 8.565289473449e-2 4.005969621726e-3 1.108906413695e-2 1.237018643968e-2 1.456845111771e-2 4.746946164115e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988702237563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207793080967e0 4.040991303689e-1 1.694984872151e0 1.127129245177e0 1.347782166877e0 -1.204820527864e-2 7.618104731200e-2 9.483533984600e-2 4.178718924910e-3 1.123252049454e-2 1.289178278352e-2 1.480646358178e-2 4.836074358455e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994196175516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226067825840e0 3.953898599194e-1 1.171601124659e0 1.138120119154e0 1.869725101330e0 1.394885475742e-1 7.456207163727e-2 -6.759097673477e-2 4.878335217848e-3 1.666023403858e-2 1.251169793031e-2 9.174326709490e-3 3.607908238954e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994554266203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220168087905e0 3.997727456374e-1 1.659411743020e0 1.125351332762e0 1.394955478880e0 -5.379003727861e-3 7.622380736497e-2 7.607561071035e-2 3.769260355531e-3 1.146635058206e-2 1.236750828280e-2 1.550609211926e-2 4.865252311402e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955850314522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167070768953e0 4.275136107433e-1 1.134415563943e0 1.110236651369e0 1.842411541291e0 1.837720125177e-1 8.659574540486e-2 -4.736846598180e-2 5.354327924321e-3 1.733361254861e-2 1.485542151908e-2 9.535895104404e-3 4.123629185196e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986373067014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207707853036e0 4.062077644960e-1 1.663742569978e0 1.120329108966e0 1.379600157990e0 -4.144170363557e-3 8.050999722354e-2 8.382590160563e-2 3.906588563775e-3 1.159845392993e-2 1.249898497619e-2 1.571070436829e-2 4.879152244363e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978501154768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200605774095e0 4.100052903811e-1 1.682154965599e0 1.115669542088e0 1.363464870735e0 -7.349478618265e-3 7.793764987616e-2 8.847134960173e-2 3.734507717836e-3 1.147473829778e-2 1.260615810671e-2 1.526143437667e-2 4.464352511199e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977479070650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192361909420e0 4.134781222505e-1 1.698997232037e0 1.114615069892e0 1.337441332072e0 -9.580628810268e-3 7.914631685391e-2 1.025596535377e-1 4.067933521676e-3 1.137208084401e-2 1.317514385395e-2 1.507889147924e-2 4.766013699152e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970777070364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189707081685e0 4.158067511278e-1 1.682951142865e0 1.111825463650e0 1.342689341181e0 -5.519084010229e-3 8.068533862557e-2 1.038884996782e-1 4.129340672226e-3 1.150603716537e-2 1.314609402076e-2 1.518566265698e-2 4.775401046024e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971542528636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187148257599e0 4.166846481916e-1 1.682242864465e0 1.108872282607e0 1.347629581216e0 -3.741644112217e-3 8.030225664564e-2 1.035887696770e-1 4.048756475692e-3 1.143081610424e-2 1.346034795320e-2 1.507797962041e-2 4.797612192688e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001796418908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235347728496e0 3.900658762078e-1 1.693530018670e0 1.140993057814e0 1.360571691972e0 -1.675822646022e-2 7.204217344130e-2 7.973205088491e-2 3.839656696166e-3 1.104192202628e-2 1.219227981188e-2 1.450869653545e-2 4.689492813052e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984971673214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210772333869e0 4.030430880250e-1 1.166206963914e0 1.127935229297e0 1.857418385128e0 1.530924031464e-1 7.793484017733e-2 -5.977909482457e-2 5.247169722862e-3 1.667700418350e-2 1.326112225617e-2 9.210714721578e-3 3.951513597636e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990062299549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217971867338e0 3.992577984815e-1 1.180146828853e0 1.126127601347e0 1.860611898288e0 1.475276852347e-1 7.500854306438e-2 -6.426370742394e-2 5.142437888396e-3 1.644719733124e-2 1.306139618225e-2 9.210496775941e-3 3.812256189046e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969157624866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182886940005e0 4.187296016498e-1 1.677329291935e0 1.119580492717e0 1.336767022844e0 -9.805684485787e-4 8.016620385477e-2 1.055844543484e-1 4.183412948998e-3 1.154568138864e-2 1.345453598299e-2 1.510932358472e-2 4.801232054593e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.606774372475e-2" y3="-2.130191795861e-2" z3="5.855564217793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187696843003e0" y3="6.849209225403e-1" z3="-2.043965533782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.163823619287e0" y3="2.126553316607e0" z3="-2.804019591518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.036860200975e-2" y3="2.882743501714e0" z3="6.567918482357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521564194261e0" y3="-8.672834264997e-3" z3="1.092755453148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273529079274e0" y3="6.820189287613e-1" z3="-1.833434346787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278951617909e0" y3="2.185802449883e0" z3="-1.156376643962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513002928281e0" y3="2.865999990361e0" z3="2.088986034188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954991284375e0" y3="1.553611506830e-2" z3="1.061901535216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713167916290e0" y3="7.174443229666e-1" z3="7.552277294215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688135731764e0" y3="2.138637362151e0" z3="9.329188744972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906041977880e0" y3="2.887136755319e0" z3="-1.216502851525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375453470296e0" y3="-1.755105630946e-2" z3="5.590490010682e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183876106778e0" y3="6.897120255564e-1" z3="-3.804931732641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204847692537e0" y3="2.140091350048e0" z3="-2.714741541249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401972978264e0" y3="2.875269940843e0" z3="7.924887814560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879784111303e0" y3="-1.895029551354e-2" z3="1.131313229691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641282539815e0" y3="6.843222702529e-1" z3="-1.931640851162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652535760857e0" y3="2.183166048664e0" z3="-7.489948683414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866752609474e0" y3="2.857461595251e0" z3="3.282114593400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229997545228e1" y3="-1.040943763797e-2" z3="2.110928014873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106467405707e1" y3="7.027590530116e-1" z3="2.020521549471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106615121197e1" y3="2.143444398142e0" z3="3.015284796923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227538072970e1" y3="2.868357350257e0" z3="3.104941296124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471945823316e1" y3="1.006358872343e-2" z3="-2.771273899847e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351546508528e1" y3="6.899261310582e-1" z3="1.068716595840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348255974626e1" y3="2.146229330956e0" z3="-7.748151278176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475482400480e1" y3="2.898806001120e0" z3="-8.708956837226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724445470592e1" y3="-2.611601084108e-2" z3="-2.589689615363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594289442830e1" y3="7.399909364056e-1" z3="-3.077984552377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599815977764e1" y3="2.160256182639e0" z3="-1.626027792761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719097191874e1" y3="2.824452084928e0" z3="8.636771438017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969902179813e1" y3="1.495454623343e-2" z3="7.157404145281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846578947488e1" y3="7.306523467754e-1" z3="-2.635673017418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842273382500e1" y3="2.105665510198e0" z3="3.154103631396e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964689864893e1" y3="2.859354665114e0" z3="-1.925493282669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285870026400e-2" y3="4.245643562840e0" z3="2.717906451551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234654282420e0" y3="4.954135936108e0" z3="2.863666339316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230146128188e0" y3="6.383512719655e0" z3="3.755468047283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.403305308923e-3" y3="7.090425730511e0" z3="3.936725690251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493115161915e0" y3="4.273696924568e0" z3="3.677750424738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251460759127e0" y3="4.977423041424e0" z3="3.888288249184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238013080042e0" y3="6.374770383565e0" z3="4.134015043601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468892467776e0" y3="7.110452548453e0" z3="3.337739502443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936274878477e0" y3="4.291210548375e0" z3="2.524261150041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713290554476e0" y3="4.985448010372e0" z3="3.899964342120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725025853504e0" y3="6.405201981386e0" z3="3.101067344000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920310397148e0" y3="7.078182774027e0" z3="7.807407009205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387559910437e0" y3="4.242934150116e0" z3="2.595063491765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150908541580e0" y3="4.970501721496e0" z3="2.672499405483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161705578357e0" y3="6.392052653567e0" z3="1.728771305355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387271013315e0" y3="7.060039696429e0" z3="6.317913528272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846828719386e0" y3="4.261258994747e0" z3="4.602147300153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617061114970e0" y3="4.963289251572e0" z3="3.762713972122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609304742313e0" y3="6.368506791903e0" z3="2.545173487167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848047611744e0" y3="7.061424331327e0" z3="1.899786380235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229455992049e1" y3="4.263498689005e0" z3="4.349358617770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107370392676e1" y3="4.979426691978e0" z3="5.097800515312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105306583841e1" y3="6.396656581457e0" z3="3.882360925482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229935110767e1" y3="7.121491931243e0" z3="3.306969323789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475436989055e1" y3="4.308760987235e0" z3="2.711591443111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353790590178e1" y3="4.993122730888e0" z3="4.086749086352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353557195362e1" y3="6.403667596431e0" z3="4.313924359247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476883120980e1" y3="7.100581204076e0" z3="3.465183138471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721756088241e1" y3="4.261591046198e0" z3="1.586668039949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598425077037e1" y3="4.988775781283e0" z3="2.345771811488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597375705301e1" y3="6.389241841793e0" z3="2.419120807240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717751916209e1" y3="7.116408699146e0" z3="-1.026175294166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967098631767e1" y3="4.267626572642e0" z3="1.658153914385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843013350590e1" y3="4.935940073757e0" z3="1.699559901650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847201115450e1" y3="6.369023860974e0" z3="-7.894647106617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968591375430e1" y3="7.101982898429e0" z3="2.272442337355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.233579976099e-2" y3="8.488299463247e0" z3="2.467686719056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227743361764e0" y3="9.214655603265e0" z3="2.500186807500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230423806955e0" y3="1.064972748921e1" z3="2.158391775887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.904917049718e-2" y3="1.137612830251e1" z3="9.603877509203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442767966409e0" y3="8.481025443460e0" z3="1.680796082547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.204201495075e0" y3="9.179916700127e0" z3="-6.530088804614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231205754298e0" y3="1.066187357248e1" z3="-1.610014395431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494437287235e0" y3="1.136219434467e1" z3="1.254112146930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897025427494e0" y3="8.478815173708e0" z3="-3.310674219728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638565732545e0" y3="9.226361483392e0" z3="-1.952163706573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687670868276e0" y3="1.066180860137e1" z3="1.019731864292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917473568678e0" y3="1.134207049915e1" z3="2.433777732143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414140901158e0" y3="8.492690294634e0" z3="-2.248521952059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153434218144e0" y3="9.255505211370e0" z3="-3.363939822603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153734195711e0" y3="1.065641492623e1" z3="9.890445999417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364902084679e0" y3="1.132564127551e1" z3="2.561408839009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835238752345e0" y3="8.477971278964e0" z3="-1.835428062364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620864705722e0" y3="9.234604127560e0" z3="6.207847053015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610826942301e0" y3="1.060116017891e1" z3="1.898708331036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857129930233e0" y3="1.131747165686e1" z3="2.375942203855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232071352884e1" y3="8.465772806288e0" z3="2.687202781397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111139723433e1" y3="9.220876783737e0" z3="-2.771229826203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108337797806e1" y3="1.065238935108e1" z3="4.527002264895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228692076054e1" y3="1.135024199444e1" z3="1.247897876249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479449180913e1" y3="8.501054027452e0" z3="1.275823435344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356368188353e1" y3="9.146611925946e0" z3="-2.185297211106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353810772800e1" y3="1.069580224113e1" z3="-2.199129048990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477799677855e1" y3="1.137834090126e1" z3="6.013981028295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721629663942e1" y3="8.549960711753e0" z3="1.438890341712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598730808674e1" y3="9.235418618440e0" z3="1.178547763779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598889412615e1" y3="1.066524710410e1" z3="6.790739360680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722792538922e1" y3="1.133797806195e1" z3="1.247384899545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966374919205e1" y3="8.506638625096e0" z3="2.434297438382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842793608423e1" y3="9.225193207654e0" z3="2.191953351148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843393501215e1" y3="1.065068458681e1" z3="2.503761173399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967170388634e1" y3="1.135919260557e1" z3="2.626366162496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.127401590352e-3" y3="1.275334868675e1" z3="6.142550762866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202938129165e0" y3="1.349547184979e1" z3="1.715593722269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220826766309e0" y3="1.489553891231e1" z3="4.813674806689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.331555036169e-3" y3="1.561549749707e1" z3="-3.397930657856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497021374371e0" y3="1.275491441031e1" z3="1.940342139326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266264439452e0" y3="1.343911463968e1" z3="-1.905765004758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284444623635e0" y3="1.490392656011e1" z3="-3.316520514080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497645899004e0" y3="1.561963022013e1" z3="6.508223982382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917814879348e0" y3="1.275722371072e1" z3="3.906577841494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696275654753e0" y3="1.346963546801e1" z3="3.092332116635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689808492027e0" y3="1.490409433583e1" z3="2.551353605517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922581855753e0" y3="1.560528371121e1" z3="3.007078619644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376691656676e0" y3="1.274721966857e1" z3="3.931332849479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153093652075e0" y3="1.346461924784e1" z3="4.198133840532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157780125312e0" y3="1.488053535183e1" z3="3.400749254325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383029645565e0" y3="1.555331807035e1" z3="1.819455534628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851212374473e0" y3="1.272861449504e1" z3="3.122039279562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603419796449e0" y3="1.345115943983e1" z3="3.313051530300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586090320477e0" y3="1.485022417707e1" z3="1.851072019243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814994086457e0" y3="1.556816223207e1" z3="-1.851258226045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229706230517e1" y3="1.274584695081e1" z3="3.205384181485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106881312857e1" y3="1.342093605544e1" z3="2.876806843795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109177025001e1" y3="1.482718560571e1" z3="-8.072179435360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232995928941e1" y3="1.556554763990e1" z3="4.981686374601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473288953842e1" y3="1.277772116986e1" z3="2.037446982443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353190905435e1" y3="1.346913364331e1" z3="2.921072851157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352423809415e1" y3="1.490316961897e1" z3="2.225422053396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275285340e1" y3="1.563340143648e1" z3="2.548206500787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725291362185e1" y3="1.277741945145e1" z3="-8.638281505003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596097810392e1" y3="1.352263127821e1" z3="-2.728742511188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555290090e1" y3="1.494508766739e1" z3="2.706954691166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722132510158e1" y3="1.562030125630e1" z3="2.986010468922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968233998829e1" y3="1.278270846515e1" z3="2.625512605881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847951814072e1" y3="1.350226645175e1" z3="2.064894486593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846429984019e1" y3="1.489898975079e1" z3="2.536930867342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969127495828e1" y3="1.560741769751e1" z3="1.928720073987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.218357379904e-3" y3="1.708622515154e1" z3="-1.838310604831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227228663346e0" y3="1.775969314088e1" z3="1.975413960797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212318366649e0" y3="1.916678676838e1" z3="2.614464926364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.637908467925e-2" y3="1.986015673038e1" z3="1.945632177061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482415685853e0" y3="1.702283341574e1" z3="1.541953180036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275309243454e0" y3="1.776363372106e1" z3="7.671444323640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271040124089e0" y3="1.914406455467e1" z3="1.901843211708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509570029571e0" y3="1.985736410232e1" z3="2.309441371425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907059942831e0" y3="1.700411919109e1" z3="2.205023324851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710981359270e0" y3="1.772619582412e1" z3="2.581555854113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723232601270e0" y3="1.915035733949e1" z3="2.430331911314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950083413233e0" y3="1.986903415863e1" z3="1.851294506134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403449234152e0" y3="1.697635949407e1" z3="-1.770385841504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123563043343e0" y3="1.772550978387e1" z3="-1.078435040032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163045726012e0" y3="1.916713167137e1" z3="1.113306570115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383746428000e0" y3="1.984447914161e1" z3="9.293141224428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847461258070e0" y3="1.702751385311e1" z3="-2.205121356724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641593597563e0" y3="1.773044570431e1" z3="1.460031983604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629914583130e0" y3="1.912633282353e1" z3="7.989472077960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860379399754e0" y3="1.982960838179e1" z3="1.425872947775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229641677894e1" y3="1.698205079864e1" z3="-2.795235479134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105524033029e1" y3="1.771594207423e1" z3="-3.190883316592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108135678794e1" y3="1.911781655069e1" z3="9.926597117386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231129242593e1" y3="1.984689054128e1" z3="1.223017725300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479154686443e1" y3="1.702607488547e1" z3="1.684694674385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357876413698e1" y3="1.774212766060e1" z3="-2.078942161584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353845990714e1" y3="1.917602571319e1" z3="3.512962817993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475033841663e1" y3="1.987269674050e1" z3="4.480079153519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722891449181e1" y3="1.703457785288e1" z3="3.350283659517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600090159380e1" y3="1.773867288826e1" z3="2.480815796073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600155792689e1" y3="1.915598570212e1" z3="1.041900625711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721569379300e1" y3="1.982928412574e1" z3="8.388843658695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968759535754e1" y3="1.704109284364e1" z3="2.460485748149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845842965905e1" y3="1.774506925626e1" z3="3.274315328731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844878548603e1" y3="1.915352418901e1" z3="2.491442331157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967523454015e1" y3="1.987417871944e1" z3="2.225060722289e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.127046866555e-1" y3="1.646243666822e1" z3="-1.511744088770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.692470817644e0" y3="1.730626697804e1" z3="-1.401446330260e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300526407124e1" y3="1.735100813684e1" z3="-1.493235950710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402289296117e0" y3="1.406383539300e1" z3="-1.510231380404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044592764601e1" y3="1.506271206547e1" z3="-1.394437634224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660093719093e1" y3="1.321004548503e1" z3="-1.308752215791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.216538572454e0" y3="9.874180368979e0" z3="-1.380936275241e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.887747499255e0" y3="8.929903864364e0" z3="-1.542071389883e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354833612104e1" y3="9.926936375689e0" z3="-1.436813940895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.127503747805e0" y3="8.807686184227e0" z3="-1.516442294454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042979617630e1" y3="8.802790313779e0" z3="-1.489097730894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783511846035e1" y3="6.722013359244e0" z3="-1.338947367576e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.829658937835e0" y3="2.572518393832e0" z3="-1.482204702627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490358165169e0" y3="2.608379512032e0" z3="-1.437200636960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403183358381e1" y3="2.605497301638e0" z3="-1.349237681465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301480168160e0" y3="1.468995724921e0" z3="-1.399767792175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.717728857053e0" y3="1.511175432315e0" z3="-1.387131716551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659940036043e1" y3="3.050820432375e-1" z3="-1.523583681216e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0161,-.0213,.0586;-1.1877,.6849,-.0204;-1.1638,2.1266,-.2804;.0304,2.8827,.0657;2.5216,-.0087,.1093;1.2735,.682,-.1833;1.279,2.1858,-.1156;2.513,2.866,.2089;4.955,.0155,.1062;3.7132,.7174,.0755;3.6881,2.1386,.0933;4.906,2.8871,-.1217;7.3755,-.0176,.0056;6.1839,.6897,-.038;6.2048,2.1401,-.2715;7.402,2.8753,.0792;9.8798,-.019,.1131;8.6413,.6843,-.1932;8.6525,2.1832,-.0749;9.8668,2.8575,.3282;12.3,-.0104,.2111;11.0647,.7028,.2021;11.0662,2.1434,.3015;12.2754,2.8684,.3105;14.7195,.0101,-.0028;13.5155,.6899,.1069;13.4826,2.1462,-.0775;14.7548,2.8988,-.0871;17.2445,-.0261,-.259;15.9429,.74,-.3078;15.9982,2.1603,-.0163;17.191,2.8245,.0864;19.699,.015,.0716;18.4658,.7307,-.0264;18.4227,2.1057,.0032;19.6469,2.8594,-.1925;.0129,4.2456,.2718;-1.2347,4.9541,.2864;-1.2301,6.3835,.3755;-.0034,7.0904,.3937;2.4931,4.2737,.3678;1.2515,4.9774,.3888;1.238,6.3748,.4134;2.4689,7.1105,.3338;4.9363,4.2912,.2524;3.7133,4.9854,.39;3.725,6.4052,.3101;4.9203,7.0782,.0781;7.3876,4.2429,.2595;6.1509,4.9705,.2672;6.1617,6.3921,.1729;7.3873,7.06,.0632;9.8468,4.2613,.4602;8.6171,4.9633,.3763;8.6093,6.3685,.2545;9.848,7.0614,.19;12.2946,4.2635,.4349;11.0737,4.9794,.5098;11.0531,6.3967,.3882;12.2994,7.1215,.3307;14.7544,4.3088,.2712;13.5379,4.9931,.4087;13.5356,6.4037,.4314;14.7688,7.1006,.3465;17.2176,4.2616,.1587;15.9843,4.9888,.2346;15.9738,6.3892,.2419;17.1775,7.1164,-.1026;19.671,4.2676,.1658;18.4301,4.9359,.17;18.472,6.369,-.0789;19.6859,7.102,.2272;-.0323,8.4883,.2468;-1.2277,9.2147,.25;-1.2304,10.6497,.2158;-.019,11.3761,.096;2.4428,8.481,.1681;1.2042,9.1799,-.0653;1.2312,10.6619,-.161;2.4944,11.3622,.1254;4.897,8.4788,-.3311;3.6386,9.2264,-.1952;3.6877,10.6618,.102;4.9175,11.3421,.2434;7.4141,8.4927,-.2249;6.1534,9.2555,-.3364;6.1537,10.6564,.0989;7.3649,11.3256,.2561;9.8352,8.478,-.1835;8.6209,9.2346,.0621;8.6108,10.6012,.1899;9.8571,11.3175,.2376;12.3207,8.4658,.0269;11.1114,9.2209,-.2771;11.0834,10.6524,.0453;12.2869,11.3502,.1248;14.7945,8.5011,.1276;13.5637,9.1466,-.2185;13.5381,10.6958,-.2199;14.778,11.3783,.0601;17.2163,8.55,.1439;15.9873,9.2354,.1179;15.9889,10.6652,.0679;17.2279,11.338,.1247;19.6637,8.5066,.2434;18.4279,9.2252,.2192;18.4339,10.6507,.2504;19.6717,11.3592,.2626;-.0021,12.7533,.0614;-1.2029,13.4955,.1716;-1.2208,14.8955,.0481;-.0093,15.6155,-.3398;2.497,12.7549,.194;1.2663,13.4391,-.1906;1.2844,14.9039,-.3317;2.4976,15.6196,.0651;4.9178,12.7572,.3907;3.6963,13.4696,.3092;3.6898,14.9041,.2551;4.9226,15.6053,.3007;7.3767,12.7472,.3931;6.1531,13.4646,.4198;6.1578,14.8805,.3401;7.383,15.5533,.1819;9.8512,12.7286,.3122;8.6034,13.4512,.3313;8.5861,14.8502,.1851;9.815,15.5682,-.1851;12.2971,12.7458,.3205;11.0688,13.4209,.2877;11.0918,14.8272,-.0807;12.33,15.5655,.0498;14.7329,12.7777,.2037;13.5319,13.4691,.2921;13.5242,14.9032,.2225;14.7728,15.6334,.2548;17.2529,12.7774,-.0864;15.961,13.5226,-.0273;15.9956,14.9451,.2707;17.2213,15.6203,.2986;19.6823,12.7827,.2626;18.4795,13.5023,.2065;18.4643,14.899,.2537;19.6913,15.6074,.1929;.0072,17.0862,-.1838;-1.2272,17.7597,.1975;-1.2123,19.1668,.2614;.0264,19.8602,.1946;2.4824,17.0228,.1542;1.2753,17.7636,.0767;1.271,19.1441,.1902;2.5096,19.8574,.2309;4.9071,17.0041,.2205;3.711,17.7262,.2582;3.7232,19.1504,.243;4.9501,19.869,.1851;7.4034,16.9764,-.177;6.1236,17.7255,-.1078;6.163,19.1671,.1113;7.3837,19.8445,.0929;9.8475,17.0275,-.0221;8.6416,17.7304,.0146;8.6299,19.1263,.0799;9.8604,19.8296,.1426;12.2964,16.9821,-.2795;11.0552,17.7159,-.0319;11.0814,19.1178,.0993;12.3113,19.8469,.1223;14.7915,17.0261,.1685;13.5788,17.7421,-.2079;13.5385,19.176,.0351;14.7503,19.8727,.0448;17.2289,17.0346,.335;16.0009,17.7387,.2481;16.0016,19.156,.1042;17.2157,19.8293,.0839;19.6876,17.0411,.246;18.4584,17.7451,.3274;18.4488,19.1535,.2491;19.6752,19.8742,.2225;-.1127,16.4624,-1.5117;6.6925,17.3063,-1.4014;13.0053,17.351,-1.4932;1.4023,14.0638,-1.5102;10.4459,15.0627,-1.3944;16.6009,13.21,-1.3088;1.2165,9.8742,-1.3809;6.8877,8.9299,-1.5421;13.5483,9.9269,-1.4368;4.1275,8.8077,-1.5164;10.4298,8.8028,-1.4891;17.8351,6.722,-1.3389;-1.8297,2.5725,-1.4822;5.4904,2.6084,-1.4372;14.0318,2.6055,-1.3492;1.3015,1.469,-1.3998;8.7177,1.5112,-1.3871;16.5994,.3051,-1.5236;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="112">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.606774372475e-2" y3="-2.130191795861e-2" z3="5.855564217793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187696843003e0" y3="6.849209225403e-1" z3="-2.043965533782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.163823619287e0" y3="2.126553316607e0" z3="-2.804019591518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.036860200975e-2" y3="2.882743501714e0" z3="6.567918482357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521564194261e0" y3="-8.672834264997e-3" z3="1.092755453148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273529079274e0" y3="6.820189287613e-1" z3="-1.833434346787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278951617909e0" y3="2.185802449883e0" z3="-1.156376643962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513002928281e0" y3="2.865999990361e0" z3="2.088986034188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954991284375e0" y3="1.553611506830e-2" z3="1.061901535216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713167916290e0" y3="7.174443229666e-1" z3="7.552277294215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688135731764e0" y3="2.138637362151e0" z3="9.329188744972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906041977880e0" y3="2.887136755319e0" z3="-1.216502851525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375453470296e0" y3="-1.755105630946e-2" z3="5.590490010682e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183876106778e0" y3="6.897120255564e-1" z3="-3.804931732641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204847692537e0" y3="2.140091350048e0" z3="-2.714741541249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401972978264e0" y3="2.875269940843e0" z3="7.924887814560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879784111303e0" y3="-1.895029551354e-2" z3="1.131313229691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641282539815e0" y3="6.843222702529e-1" z3="-1.931640851162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652535760857e0" y3="2.183166048664e0" z3="-7.489948683414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866752609474e0" y3="2.857461595251e0" z3="3.282114593400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229997545228e1" y3="-1.040943763797e-2" z3="2.110928014873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106467405707e1" y3="7.027590530116e-1" z3="2.020521549471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106615121197e1" y3="2.143444398142e0" z3="3.015284796923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227538072970e1" y3="2.868357350257e0" z3="3.104941296124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471945823316e1" y3="1.006358872343e-2" z3="-2.771273899847e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351546508528e1" y3="6.899261310582e-1" z3="1.068716595840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348255974626e1" y3="2.146229330956e0" z3="-7.748151278176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475482400480e1" y3="2.898806001120e0" z3="-8.708956837226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724445470592e1" y3="-2.611601084108e-2" z3="-2.589689615363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594289442830e1" y3="7.399909364056e-1" z3="-3.077984552377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599815977764e1" y3="2.160256182639e0" z3="-1.626027792761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719097191874e1" y3="2.824452084928e0" z3="8.636771438017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969902179813e1" y3="1.495454623343e-2" z3="7.157404145281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846578947488e1" y3="7.306523467754e-1" z3="-2.635673017418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842273382500e1" y3="2.105665510198e0" z3="3.154103631396e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964689864893e1" y3="2.859354665114e0" z3="-1.925493282669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285870026400e-2" y3="4.245643562840e0" z3="2.717906451551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234654282420e0" y3="4.954135936108e0" z3="2.863666339316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230146128188e0" y3="6.383512719655e0" z3="3.755468047283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.403305308923e-3" y3="7.090425730511e0" z3="3.936725690251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493115161915e0" y3="4.273696924568e0" z3="3.677750424738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251460759127e0" y3="4.977423041424e0" z3="3.888288249184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238013080042e0" y3="6.374770383565e0" z3="4.134015043601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468892467776e0" y3="7.110452548453e0" z3="3.337739502443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936274878477e0" y3="4.291210548375e0" z3="2.524261150041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713290554476e0" y3="4.985448010372e0" z3="3.899964342120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725025853504e0" y3="6.405201981386e0" z3="3.101067344000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920310397148e0" y3="7.078182774027e0" z3="7.807407009205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387559910437e0" y3="4.242934150116e0" z3="2.595063491765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150908541580e0" y3="4.970501721496e0" z3="2.672499405483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161705578357e0" y3="6.392052653567e0" z3="1.728771305355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387271013315e0" y3="7.060039696429e0" z3="6.317913528272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846828719386e0" y3="4.261258994747e0" z3="4.602147300153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617061114970e0" y3="4.963289251572e0" z3="3.762713972122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609304742313e0" y3="6.368506791903e0" z3="2.545173487167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848047611744e0" y3="7.061424331327e0" z3="1.899786380235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229455992049e1" y3="4.263498689005e0" z3="4.349358617770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107370392676e1" y3="4.979426691978e0" z3="5.097800515312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105306583841e1" y3="6.396656581457e0" z3="3.882360925482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229935110767e1" y3="7.121491931243e0" z3="3.306969323789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475436989055e1" y3="4.308760987235e0" z3="2.711591443111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353790590178e1" y3="4.993122730888e0" z3="4.086749086352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353557195362e1" y3="6.403667596431e0" z3="4.313924359247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476883120980e1" y3="7.100581204076e0" z3="3.465183138471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721756088241e1" y3="4.261591046198e0" z3="1.586668039949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598425077037e1" y3="4.988775781283e0" z3="2.345771811488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597375705301e1" y3="6.389241841793e0" z3="2.419120807240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717751916209e1" y3="7.116408699146e0" z3="-1.026175294166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967098631767e1" y3="4.267626572642e0" z3="1.658153914385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843013350590e1" y3="4.935940073757e0" z3="1.699559901650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847201115450e1" y3="6.369023860974e0" z3="-7.894647106617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968591375430e1" y3="7.101982898429e0" z3="2.272442337355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.233579976099e-2" y3="8.488299463247e0" z3="2.467686719056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227743361764e0" y3="9.214655603265e0" z3="2.500186807500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230423806955e0" y3="1.064972748921e1" z3="2.158391775887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.904917049718e-2" y3="1.137612830251e1" z3="9.603877509203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442767966409e0" y3="8.481025443460e0" z3="1.680796082547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.204201495075e0" y3="9.179916700127e0" z3="-6.530088804614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231205754298e0" y3="1.066187357248e1" z3="-1.610014395431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494437287235e0" y3="1.136219434467e1" z3="1.254112146930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897025427494e0" y3="8.478815173708e0" z3="-3.310674219728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.638565732545e0" y3="9.226361483392e0" z3="-1.952163706573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687670868276e0" y3="1.066180860137e1" z3="1.019731864292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917473568678e0" y3="1.134207049915e1" z3="2.433777732143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414140901158e0" y3="8.492690294634e0" z3="-2.248521952059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153434218144e0" y3="9.255505211370e0" z3="-3.363939822603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153734195711e0" y3="1.065641492623e1" z3="9.890445999417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364902084679e0" y3="1.132564127551e1" z3="2.561408839009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835238752345e0" y3="8.477971278964e0" z3="-1.835428062364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620864705722e0" y3="9.234604127560e0" z3="6.207847053015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610826942301e0" y3="1.060116017891e1" z3="1.898708331036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857129930233e0" y3="1.131747165686e1" z3="2.375942203855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232071352884e1" y3="8.465772806288e0" z3="2.687202781397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111139723433e1" y3="9.220876783737e0" z3="-2.771229826203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108337797806e1" y3="1.065238935108e1" z3="4.527002264895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228692076054e1" y3="1.135024199444e1" z3="1.247897876249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479449180913e1" y3="8.501054027452e0" z3="1.275823435344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356368188353e1" y3="9.146611925946e0" z3="-2.185297211106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353810772800e1" y3="1.069580224113e1" z3="-2.199129048990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477799677855e1" y3="1.137834090126e1" z3="6.013981028295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721629663942e1" y3="8.549960711753e0" z3="1.438890341712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598730808674e1" y3="9.235418618440e0" z3="1.178547763779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598889412615e1" y3="1.066524710410e1" z3="6.790739360680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722792538922e1" y3="1.133797806195e1" z3="1.247384899545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966374919205e1" y3="8.506638625096e0" z3="2.434297438382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842793608423e1" y3="9.225193207654e0" z3="2.191953351148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843393501215e1" y3="1.065068458681e1" z3="2.503761173399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967170388634e1" y3="1.135919260557e1" z3="2.626366162496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.127401590352e-3" y3="1.275334868675e1" z3="6.142550762866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202938129165e0" y3="1.349547184979e1" z3="1.715593722269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220826766309e0" y3="1.489553891231e1" z3="4.813674806689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.331555036169e-3" y3="1.561549749707e1" z3="-3.397930657856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497021374371e0" y3="1.275491441031e1" z3="1.940342139326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266264439452e0" y3="1.343911463968e1" z3="-1.905765004758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284444623635e0" y3="1.490392656011e1" z3="-3.316520514080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497645899004e0" y3="1.561963022013e1" z3="6.508223982382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917814879348e0" y3="1.275722371072e1" z3="3.906577841494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696275654753e0" y3="1.346963546801e1" z3="3.092332116635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689808492027e0" y3="1.490409433583e1" z3="2.551353605517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922581855753e0" y3="1.560528371121e1" z3="3.007078619644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376691656676e0" y3="1.274721966857e1" z3="3.931332849479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153093652075e0" y3="1.346461924784e1" z3="4.198133840532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157780125312e0" y3="1.488053535183e1" z3="3.400749254325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383029645565e0" y3="1.555331807035e1" z3="1.819455534628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851212374473e0" y3="1.272861449504e1" z3="3.122039279562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603419796449e0" y3="1.345115943983e1" z3="3.313051530300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586090320477e0" y3="1.485022417707e1" z3="1.851072019243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814994086457e0" y3="1.556816223207e1" z3="-1.851258226045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229706230517e1" y3="1.274584695081e1" z3="3.205384181485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106881312857e1" y3="1.342093605544e1" z3="2.876806843795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109177025001e1" y3="1.482718560571e1" z3="-8.072179435360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232995928941e1" y3="1.556554763990e1" z3="4.981686374601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473288953842e1" y3="1.277772116986e1" z3="2.037446982443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353190905435e1" y3="1.346913364331e1" z3="2.921072851157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352423809415e1" y3="1.490316961897e1" z3="2.225422053396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275285340e1" y3="1.563340143648e1" z3="2.548206500787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725291362185e1" y3="1.277741945145e1" z3="-8.638281505003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596097810392e1" y3="1.352263127821e1" z3="-2.728742511188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555290090e1" y3="1.494508766739e1" z3="2.706954691166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722132510158e1" y3="1.562030125630e1" z3="2.986010468922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968233998829e1" y3="1.278270846515e1" z3="2.625512605881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847951814072e1" y3="1.350226645175e1" z3="2.064894486593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846429984019e1" y3="1.489898975079e1" z3="2.536930867342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969127495828e1" y3="1.560741769751e1" z3="1.928720073987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.218357379904e-3" y3="1.708622515154e1" z3="-1.838310604831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227228663346e0" y3="1.775969314088e1" z3="1.975413960797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212318366649e0" y3="1.916678676838e1" z3="2.614464926364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.637908467925e-2" y3="1.986015673038e1" z3="1.945632177061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482415685853e0" y3="1.702283341574e1" z3="1.541953180036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275309243454e0" y3="1.776363372106e1" z3="7.671444323640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271040124089e0" y3="1.914406455467e1" z3="1.901843211708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509570029571e0" y3="1.985736410232e1" z3="2.309441371425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907059942831e0" y3="1.700411919109e1" z3="2.205023324851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710981359270e0" y3="1.772619582412e1" z3="2.581555854113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723232601270e0" y3="1.915035733949e1" z3="2.430331911314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950083413233e0" y3="1.986903415863e1" z3="1.851294506134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403449234152e0" y3="1.697635949407e1" z3="-1.770385841504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123563043343e0" y3="1.772550978387e1" z3="-1.078435040032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163045726012e0" y3="1.916713167137e1" z3="1.113306570115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383746428000e0" y3="1.984447914161e1" z3="9.293141224428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847461258070e0" y3="1.702751385311e1" z3="-2.205121356724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641593597563e0" y3="1.773044570431e1" z3="1.460031983604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629914583130e0" y3="1.912633282353e1" z3="7.989472077960e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860379399754e0" y3="1.982960838179e1" z3="1.425872947775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229641677894e1" y3="1.698205079864e1" z3="-2.795235479134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105524033029e1" y3="1.771594207423e1" z3="-3.190883316592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108135678794e1" y3="1.911781655069e1" z3="9.926597117386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231129242593e1" y3="1.984689054128e1" z3="1.223017725300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479154686443e1" y3="1.702607488547e1" z3="1.684694674385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357876413698e1" y3="1.774212766060e1" z3="-2.078942161584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353845990714e1" y3="1.917602571319e1" z3="3.512962817993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475033841663e1" y3="1.987269674050e1" z3="4.480079153519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722891449181e1" y3="1.703457785288e1" z3="3.350283659517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600090159380e1" y3="1.773867288826e1" z3="2.480815796073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600155792689e1" y3="1.915598570212e1" z3="1.041900625711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721569379300e1" y3="1.982928412574e1" z3="8.388843658695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968759535754e1" y3="1.704109284364e1" z3="2.460485748149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845842965905e1" y3="1.774506925626e1" z3="3.274315328731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844878548603e1" y3="1.915352418901e1" z3="2.491442331157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967523454015e1" y3="1.987417871944e1" z3="2.225060722289e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.127046866555e-1" y3="1.646243666822e1" z3="-1.511744088770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.692470817644e0" y3="1.730626697804e1" z3="-1.401446330260e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300526407124e1" y3="1.735100813684e1" z3="-1.493235950710e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402289296117e0" y3="1.406383539300e1" z3="-1.510231380404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044592764601e1" y3="1.506271206547e1" z3="-1.394437634224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660093719093e1" y3="1.321004548503e1" z3="-1.308752215791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.216538572454e0" y3="9.874180368979e0" z3="-1.380936275241e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.887747499255e0" y3="8.929903864364e0" z3="-1.542071389883e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354833612104e1" y3="9.926936375689e0" z3="-1.436813940895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.127503747805e0" y3="8.807686184227e0" z3="-1.516442294454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042979617630e1" y3="8.802790313779e0" z3="-1.489097730894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.783511846035e1" y3="6.722013359244e0" z3="-1.338947367576e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.829658937835e0" y3="2.572518393832e0" z3="-1.482204702627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490358165169e0" y3="2.608379512032e0" z3="-1.437200636960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403183358381e1" y3="2.605497301638e0" z3="-1.349237681465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301480168160e0" y3="1.468995724921e0" z3="-1.399767792175e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.717728857053e0" y3="1.511175432315e0" z3="-1.387131716551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659940036043e1" y3="3.050820432375e-1" z3="-1.523583681216e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0161,-.0213,.0586;-1.1877,.6849,-.0204;-1.1638,2.1266,-.2804;.0304,2.8827,.0657;2.5216,-.0087,.1093;1.2735,.682,-.1833;1.279,2.1858,-.1156;2.513,2.866,.2089;4.955,.0155,.1062;3.7132,.7174,.0755;3.6881,2.1386,.0933;4.906,2.8871,-.1217;7.3755,-.0176,.0056;6.1839,.6897,-.038;6.2048,2.1401,-.2715;7.402,2.8753,.0792;9.8798,-.019,.1131;8.6413,.6843,-.1932;8.6525,2.1832,-.0749;9.8668,2.8575,.3282;12.3,-.0104,.2111;11.0647,.7028,.2021;11.0662,2.1434,.3015;12.2754,2.8684,.3105;14.7195,.0101,-.0028;13.5155,.6899,.1069;13.4826,2.1462,-.0775;14.7548,2.8988,-.0871;17.2445,-.0261,-.259;15.9429,.74,-.3078;15.9982,2.1603,-.0163;17.191,2.8245,.0864;19.699,.015,.0716;18.4658,.7307,-.0264;18.4227,2.1057,.0032;19.6469,2.8594,-.1925;.0129,4.2456,.2718;-1.2347,4.9541,.2864;-1.2301,6.3835,.3755;-.0034,7.0904,.3937;2.4931,4.2737,.3678;1.2515,4.9774,.3888;1.238,6.3748,.4134;2.4689,7.1105,.3338;4.9363,4.2912,.2524;3.7133,4.9854,.39;3.725,6.4052,.3101;4.9203,7.0782,.0781;7.3876,4.2429,.2595;6.1509,4.9705,.2672;6.1617,6.3921,.1729;7.3873,7.06,.0632;9.8468,4.2613,.4602;8.6171,4.9633,.3763;8.6093,6.3685,.2545;9.848,7.0614,.19;12.2946,4.2635,.4349;11.0737,4.9794,.5098;11.0531,6.3967,.3882;12.2994,7.1215,.3307;14.7544,4.3088,.2712;13.5379,4.9931,.4087;13.5356,6.4037,.4314;14.7688,7.1006,.3465;17.2176,4.2616,.1587;15.9843,4.9888,.2346;15.9738,6.3892,.2419;17.1775,7.1164,-.1026;19.671,4.2676,.1658;18.4301,4.9359,.17;18.472,6.369,-.0789;19.6859,7.102,.2272;-.0323,8.4883,.2468;-1.2277,9.2147,.25;-1.2304,10.6497,.2158;-.019,11.3761,.096;2.4428,8.481,.1681;1.2042,9.1799,-.0653;1.2312,10.6619,-.161;2.4944,11.3622,.1254;4.897,8.4788,-.3311;3.6386,9.2264,-.1952;3.6877,10.6618,.102;4.9175,11.3421,.2434;7.4141,8.4927,-.2249;6.1534,9.2555,-.3364;6.1537,10.6564,.0989;7.3649,11.3256,.2561;9.8352,8.478,-.1835;8.6209,9.2346,.0621;8.6108,10.6012,.1899;9.8571,11.3175,.2376;12.3207,8.4658,.0269;11.1114,9.2209,-.2771;11.0834,10.6524,.0453;12.2869,11.3502,.1248;14.7945,8.5011,.1276;13.5637,9.1466,-.2185;13.5381,10.6958,-.2199;14.778,11.3783,.0601;17.2163,8.55,.1439;15.9873,9.2354,.1179;15.9889,10.6652,.0679;17.2279,11.338,.1247;19.6637,8.5066,.2434;18.4279,9.2252,.2192;18.4339,10.6507,.2504;19.6717,11.3592,.2626;-.0021,12.7533,.0614;-1.2029,13.4955,.1716;-1.2208,14.8955,.0481;-.0093,15.6155,-.3398;2.497,12.7549,.194;1.2663,13.4391,-.1906;1.2844,14.9039,-.3317;2.4976,15.6196,.0651;4.9178,12.7572,.3907;3.6963,13.4696,.3092;3.6898,14.9041,.2551;4.9226,15.6053,.3007;7.3767,12.7472,.3931;6.1531,13.4646,.4198;6.1578,14.8805,.3401;7.383,15.5533,.1819;9.8512,12.7286,.3122;8.6034,13.4512,.3313;8.5861,14.8502,.1851;9.815,15.5682,-.1851;12.2971,12.7458,.3205;11.0688,13.4209,.2877;11.0918,14.8272,-.0807;12.33,15.5655,.0498;14.7329,12.7777,.2037;13.5319,13.4691,.2921;13.5242,14.9032,.2225;14.7728,15.6334,.2548;17.2529,12.7774,-.0864;15.961,13.5226,-.0273;15.9956,14.9451,.2707;17.2213,15.6203,.2986;19.6823,12.7827,.2626;18.4795,13.5023,.2065;18.4643,14.899,.2537;19.6913,15.6074,.1929;.0072,17.0862,-.1838;-1.2272,17.7597,.1975;-1.2123,19.1668,.2614;.0264,19.8602,.1946;2.4824,17.0228,.1542;1.2753,17.7636,.0767;1.271,19.1441,.1902;2.5096,19.8574,.2309;4.9071,17.0041,.2205;3.711,17.7262,.2582;3.7232,19.1504,.243;4.9501,19.869,.1851;7.4034,16.9764,-.177;6.1236,17.7255,-.1078;6.163,19.1671,.1113;7.3837,19.8445,.0929;9.8475,17.0275,-.0221;8.6416,17.7304,.0146;8.6299,19.1263,.0799;9.8604,19.8296,.1426;12.2964,16.9821,-.2795;11.0552,17.7159,-.0319;11.0814,19.1178,.0993;12.3113,19.8469,.1223;14.7915,17.0261,.1685;13.5788,17.7421,-.2079;13.5385,19.176,.0351;14.7503,19.8727,.0448;17.2289,17.0346,.335;16.0009,17.7387,.2481;16.0016,19.156,.1042;17.2157,19.8293,.0839;19.6876,17.0411,.246;18.4584,17.7451,.3274;18.4488,19.1535,.2491;19.6752,19.8742,.2225;-.1127,16.4624,-1.5117;6.6925,17.3063,-1.4014;13.0053,17.351,-1.4932;1.4023,14.0638,-1.5102;10.4459,15.0627,-1.3944;16.6009,13.21,-1.3088;1.2165,9.8742,-1.3809;6.8877,8.9299,-1.5421;13.5483,9.9269,-1.4368;4.1275,8.8077,-1.5164;10.4298,8.8028,-1.4891;17.8351,6.722,-1.3389;-1.8297,2.5725,-1.4822;5.4904,2.6084,-1.4372;14.0318,2.6055,-1.3492;1.3015,1.469,-1.3998;8.7177,1.5112,-1.3871;16.5994,.3051,-1.5236;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4585290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4265623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336090</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4676238</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4567662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0161081</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4593896</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4508559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272124</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4589603</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4563921</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0286104</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4587840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4578936</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4586808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4580993</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304775</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4587626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4584098</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305119</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4587853</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4585888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305620</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.458467</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">4.529175348462e-2 -1.473901603267e-1 2.312638957719e-2 1.791850852728e-2 5.625800537359e-2 -4.424485112569e-2 1.956047502842e-2 -4.427980826696e-2 2.974023054723e-2 2.958734221121e-2 7.328041007728e-2 4.282773646279e-3 -1.698161675467e-1 -3.395183432252e-3 -1.156077703113e-2 5.965427782955e-2 -4.710384927831e-2 -1.393454457072e-2 -4.546431912450e-2 -5.670772815509e-2 -3.929462573631e-3 9.009727031670e-2 -1.032720711214e-1 -3.836820396375e-3 4.443720083387e-3 -5.902864008987e-2 -1.046288989302e-1 7.049943170147e-2 2.560363002540e-2 1.113067233101e-3 -5.869072889632e-2 1.049531103441e-1 -7.912852646974e-4 8.163219790441e-3 -6.324904302655e-3 -4.147645518347e-2 1.368492243448e-1 -5.461807849874e-2 6.109440607481e-3 -1.561368572528e-1 2.874711304839e-2 -8.277735471125e-4 -5.465146934760e-2 -4.432166298719e-2 -3.433778937160e-2 -7.216951203312e-2 -1.570699574247e-3 -2.642430941685e-3 1.118079663421e-2 8.057309271214e-3 
4.845941169273e-2 -1.242729482867e-2 -1.960094046012e-2 -1.194699543503e-1 -2.849868346213e-2 3.435997980514e-2 -3.778230760437e-4 6.612003533342e-2 3.129981507276e-2 -1.636607060399e-2 -4.336293158008e-3 8.735550289669e-3 -2.398023754477e-2 2.853241009608e-3 -6.606371847569e-2 3.124151568841e-2 4.759004062193e-2 4.205895321877e-2 3.535949498409e-3 -1.053694066194e-1 -6.435643414572e-2 7.885526438228e-2 -1.191443240062e-1 2.426224467043e-2 5.259445815854e-3 -2.956073319040e-2 9.248186197187e-2 3.726639319951e-2 -7.631991260000e-2 -3.950560762418e-2 2.905992632262e-2 4.380587720401e-2 3.788668788968e-2 -4.503370224132e-3 -9.225147531416e-2 1.000798816729e-1 -6.846192803231e-2 2.016492542550e-1 -7.397672012609e-2 -7.856249872995e-2 -2.165215931334e-1 -9.212756271295e-3 -2.783846256467e-3 2.003971115180e-1 1.804948805319e-1 -4.802051607028e-2 -2.214382332182e-1 -4.219011433739e-3 -1.145443310701e-2 1.396678535259e-1 1.036781304032e-2 1.716538085868e-2 -2.767367832000e-2 -1.066653885587e-1 -4.542124656295e-2 
3.482118413893e-2 6.964038346983e-2 8.521587965754e-3 2.165941683352e-2 -9.164255512263e-2 2.908060723258e-2 -6.274623619272e-2 1.060745152612e-1 1.906586361137e-2 -3.221100887740e-2 -3.417415599993e-3 2.280810436364e-2 -3.672680095212e-2 1.150464582830e-1 2.328893534686e-2 -1.076892759802e-2 1.387815811665e-1 9.673713746945e-3 9.120571708506e-3 4.062291371194e-2 1.622467478979e-2 -5.639024931416e-3 -1.013859906393e-2 2.076249978450e-2 -7.448791873965e-3 2.098048707864e-1 -4.965768207242e-3 -1.065932567266e-1 7.644320583257e-2 -2.092984174336e-2 1.777958395513e-1 -1.175695866049e-1 -1.389176212857e-2 -7.890057177221e-2 4.380527513190e-2 3.923518839936e-2 2.028466336737e-1 -1.162980954932e-1 2.597773113065e-2 -4.886714125807e-3 1.923471258239e-1 4.756244669200e-2 -2.010894107727e-2 -5.421044887924e-2 -4.183046397892e-2 -2.006194964250e-3 2.158739209666e-2 -1.588996480151e-2 -8.566048818400e-2 2.522248981745e-2 1.837503179725e-2 1.081103978595e-1 9.446207568648e-2 1.081458181830e-2 -4.589315385543e-2 
-3.266398011516e-2 7.607588297706e-2 7.956597151082e-2 3.246113989843e-2 -7.094834844326e-2 -8.950187523354e-2 5.808862311037e-3 1.289827961279e-2 -7.571229860615e-2 1.499781514136e-2 3.854540269923e-2 -1.300365465327e-1 -1.734343149137e-1 2.710882403583e-2 8.517604728267e-2 1.222925745462e-2 1.402080963340e-2 3.929094047544e-2 7.486440972526e-3 3.648724556958e-2 -8.318067703557e-2 -3.031756138960e-2 -7.689933219665e-3 1.100887752096e-1 -6.427588847618e-2 -3.830581903578e-2 -1.468610845150e-2 -4.873340508211e-2 2.490185975503e-2 -4.875515134609e-2 -4.026832286298e-2 1.909307137529e-2 -6.865372143273e-2 -7.318555529917e-3 -6.255838798060e-2 1.804501041240e-2 -3.477287060648e-2 3.035862817527e-2 -7.141236698345e-2 -7.693302835490e-2 3.000894321121e-2 2.425149171975e-2 2.119573889920e-1 6.073482442875e-2 2.664370075339e-2 -1.193121554500e-2 -3.445748421945e-2 8.263886503928e-2 1.706312449050e-2 -9.975570688324e-3 4.887663963187e-2 -6.584562589442e-2 3.361460811578e-2 6.494426340174e-2 6.159997252578e-3 
3.699003043076e-2 1.579967166160e-1 -1.233306340945e-1 4.478738760590e-2 -9.441306734379e-2 7.713456677138e-2 1.563836392225e-3 1.534079991763e-2 3.629582519868e-2 -1.575606028785e-2 2.288777141513e-2 -8.656353304842e-2 -6.112559409634e-3 1.667131173613e-1 -2.289838739157e-1 1.781807679893e-2 -3.933790197295e-2 -1.846556253767e-2 7.904965551102e-2 3.564398848896e-2 -3.395577928501e-2 -7.507844309469e-3 -1.934815989071e-1 5.177798963542e-3 -5.531524582444e-2 3.570687816971e-2 4.609380904485e-3 -1.374960248919e-3 -1.002492607727e-1 7.324004550286e-2 -1.707000294577e-2 2.650479765283e-1 -1.389134861725e-1 -8.686166726813e-2 -3.210246289489e-2 6.961629525132e-2 -7.451340697950e-4 -6.833055498572e-2 -6.870871802027e-2 -4.458931452190e-2 1.190299758299e-1 2.792042733461e-2 -4.441110061079e-2 -6.555611051779e-2 -2.817903878424e-2 -1.492694440759e-2 -6.158784246570e-2 -4.565445411571e-2 3.272050456233e-2 -5.356803351565e-2 -1.387376046937e-1 9.797670177075e-2 5.155094940832e-2 -6.983786873644e-2 2.190465318395e-3 
1.265868204799e-1 8.474550361411e-2 -1.338566363534e-3 1.391801307579e-2 2.450021852866e-2 -8.384227332715e-2 2.093773124764e-2 1.423801568719e-3 5.762403405870e-2 4.333840730583e-2 -3.985465238736e-2 2.298764314973e-3 -9.216208512775e-3 5.733019912103e-2 -4.646904680084e-3 -5.218251699500e-2 7.481910142386e-2 -1.595004575020e-2 2.006221668909e-2 4.359980235894e-2 -3.569977354085e-2 -1.117943083317e-1 -2.112834670260e-2 -1.298851341494e-2 4.543089930734e-2 -6.277139761784e-2 -1.032796567571e-2 -5.394403152236e-2 1.123828966894e-1 1.349930416481e-2 -8.384481671331e-2 -2.573234320590e-2 -4.810446094275e-3 2.830649281777e-2 3.072489174001e-2 -7.136626504337e-2 9.519362878540e-2 -7.484726349628e-2 -4.712183174153e-2 -2.944518560249e-2 -3.575367672229e-2 4.693344433145e-2 -9.423532644416e-2 -5.397524450937e-2 3.054533263515e-2 7.040984413530e-2 1.136730604044e-2 3.928542019489e-2 -2.026447402495e-1 -7.542432185740e-2 -8.832862685344e-3 1.577301752060e-1 8.594211671751e-3 3.101311953926e-3 -1.593223356952e-2 
1.536794577598e-1 -1.235776537556e-2 -3.055206015168e-2 -1.735500444613e-1 -1.201575025066e-2 1.396402818280e-2 9.359895077633e-2 -2.834690100807e-2 -7.716473863157e-2 -6.201129882360e-3 -6.444671468509e-2 2.732194699031e-2 1.429931931851e-1 -7.035055609689e-3 -1.078745859064e-2 -1.428092181182e-1 2.067064369289e-2 1.036833351646e-1 -9.626808015213e-3 7.239884098366e-3 -3.991494165712e-2 9.214736006549e-3 -2.309611207932e-2 1.556956709060e-2 -1.854514864795e-2 -2.423750904939e-3 -7.058464906744e-2 -5.089921147664e-2 2.980805334626e-3 5.146271907897e-2 8.965404457339e-3 2.749864419201e-2 -1.569187321362e-1 -6.672456106245e-3 -2.237262371473e-2 4.156090487345e-2 9.164512941623e-2 2.577621711326e-2 2.221664254271e-2 -2.329926030776e-2 -1.187581465223e-2 1.103308131268e-1 3.162119518154e-2 -2.149875410772e-2 -6.764859045899e-2 -1.822606747700e-2 1.002425133099e-2 -5.585988124563e-2 5.886231578355e-2 -4.355856250743e-2 3.711423040117e-2 -5.980355179827e-3 1.097398425632e-3 4.414874023359e-2 -3.445165659922e-2 
4.114472962146e-2 -1.737290930219e-1 -8.624818765207e-2 -5.570646631085e-2 1.961207313081e-2 -6.604506165536e-2 5.629854677924e-3 -5.003178998036e-2 -2.992253408417e-2 6.125350174031e-2 9.815360102699e-2 -7.816893928646e-2 8.346102396703e-3 2.740239578699e-1 -6.855784893373e-2 1.222631439616e-2 2.507077870582e-2 -3.606427734856e-2 -3.121194525506e-2 -7.610329842818e-2 1.050754929547e-1 5.233929538474e-2 -1.364532832209e-1 4.379614537647e-2 -2.972716030029e-2 -5.979989715643e-2 -5.602741041383e-2 5.026708997074e-2 3.105140942606e-2 -3.464950267978e-2 6.850096525073e-2 1.709202051171e-1 4.892516482548e-2 -7.071898061319e-2 5.741840051964e-2 -4.460784215663e-2 7.296494318306e-3 -5.578480069084e-3 -3.609039503882e-2 3.590987648311e-2 3.250840532903e-2 5.716781384754e-2 9.836288433242e-3 -9.367624324549e-3 5.091415157382e-3 3.997922302392e-2 -4.429784740486e-2 3.027943600935e-2 -5.966188509310e-3 2.832358286527e-2 -6.324100070032e-2 1.410290594934e-2 2.664071038286e-2 1.561984917826e-1 4.114316286749e-2 
-2.113754487241e-2 -9.482462987464e-2 2.982883598110e-2 1.044244301875e-2 -3.479419128359e-2 8.473923793593e-3 -1.331586905857e-2 1.591931723021e-1 1.213877080039e-2 -4.400233939558e-2 4.553328005660e-2 2.429598117207e-2 -7.922691121220e-2 -3.834736583694e-2 1.076640818109e-2 -6.369863436716e-2 -5.244293579556e-2 2.170881936098e-2 -2.025065574250e-2 1.196354380008e-2 -1.473269909380e-2 1.234992438632e-1 -1.354037810348e-1 1.331613387699e-2 -8.401927248660e-2 1.437410553024e-2 7.010999457338e-2 -3.867561755577e-2 3.828000685811e-2 4.612602750569e-2 -3.160745095164e-2 7.292965084132e-2 2.969247048733e-2 -7.020698812832e-2 -5.510190990126e-2 2.944425221422e-2 8.864611221523e-2 1.459658264516e-1 -2.273198851393e-2 1.066732573752e-1 -1.017881479654e-1 -8.987056971294e-3 -5.039799742418e-2 6.261596999658e-2 -3.068598080256e-2 -2.491609177075e-2 5.043876531814e-4 3.407870137917e-2 -2.161851322806e-2 -2.287619705691e-2 5.115885187042e-2 7.126233213815e-2 2.440811934794e-2 1.509999262142e-3 -7.088397873658e-2 
6.642098327835e-2 -7.343294295211e-2 -2.939739998924e-2 7.299635635809e-2 4.851101046893e-2 1.662707845205e-1 5.182123012144e-2 -2.239467691228e-2 -6.326131612319e-2 2.022952109618e-2 -1.676944037145e-2 -9.123313245535e-2 -1.333895558756e-2 4.565761511304e-3 1.112859082043e-2 1.441667989978e-1 -4.011714745457e-2 3.541513126129e-2 -6.651947175999e-2 5.677238014001e-2 1.423249745580e-1 4.968860145286e-2 3.508258010279e-2 1.079447058726e-1 -1.251714153755e-1 1.543159870958e-2 -3.914909487604e-2 6.598268168111e-2 2.090135278160e-2 -1.051336563347e-3 -7.953170664522e-2 4.430608003416e-2 -5.968830832627e-3 2.597689270206e-2 1.759994414877e-3 -5.055323318784e-2 4.975669055490e-2 -4.334228640425e-2 1.421097109664e-1 6.746221172930e-2 5.000265091618e-2 -1.132947378140e-1 -6.103983838727e-2 4.916153776936e-2 -5.852427457621e-3 5.986917505795e-2 3.416842196596e-2 8.221790036645e-2 3.758007033143e-2 -2.458129383526e-2 1.078951087483e-2 -3.194821117824e-2 3.311919161441e-2 -1.723935155027e-2 2.313718255652e-2 
4.591099958656e-2 2.222042506197e-2 -2.152773155382e-2 -1.289871345432e-1 -1.605895574159e-2 4.220034565394e-2 -1.050885344293e-1 -3.191501148766e-2 1.302642078574e-1 -1.974143576457e-2 -1.345200202802e-1 -3.687601767273e-2 -5.458855320207e-2 -7.824465867863e-3 -4.232252744841e-2 2.371481195622e-2 -2.288062944366e-2 -5.229933251150e-2 2.650591178754e-2 -4.837484569575e-2 1.825694926302e-2 -5.969707085508e-2 -1.828136337523e-2 3.691163396243e-3 -2.622430243757e-2 5.799691152408e-3 -3.725435817571e-2 -4.714217214298e-2 -3.309276747215e-2 1.827380951308e-2 -2.776127096651e-2 -1.485507780728e-2 3.295913159360e-2 -6.456889602125e-2 6.333453666897e-2 -1.012635034910e-2 2.620169121854e-2 2.319965152941e-2 -1.991256564709e-2 -2.204932574699e-2 3.327917478576e-3 1.051804055650e-2 -3.106243178037e-2 4.811675823105e-2 -1.039956426550e-1 3.667306985479e-2 4.796160983734e-2 -1.217679317867e-2 8.203805828749e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.260104334157e-2 6.839216014463e-3 8.204664795630e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.740239578699e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.842849666588e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.740239578699e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018229267057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937714221580e-1 5.095512672783e-1 4.619767306279e-1 7.590268913663e-1 4.549429121251e-1 5.048177937445e-1 1.810649127294e-1 4.891373272100e-1 4.932068872360e-2 3.304847700198e-2 4.934406615189e-3 3.076350720072e-2 4.587293027646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020028015193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977305200023e-1 5.065046472472e-1 4.666651855182e-1 7.593090895398e-1 4.543757138798e-1 4.761733464831e-1 1.845390360045e-1 5.122673311673e-1 4.610089599214e-2 2.663353738992e-2 5.273768946494e-3 3.543060743699e-2 4.902433558527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990321841834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869505416369e-1 5.871638624378e-1 3.906082004627e-1 5.845360796871e-1 3.937214997634e-1 5.410103411998e-1 3.035318733490e-1 5.127557723510e-1 5.046748146974e-2 6.366899025821e-2 6.083320329852e-2 5.889938200611e-2 5.617461391402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034247472594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133216768957e-1 4.999711352048e-1 4.637788948640e-1 7.629825574095e-1 4.866890497927e-1 5.017247133408e-1 1.859862802365e-1 4.603212873383e-1 4.873748141413e-2 2.997380384332e-2 1.009019003415e-2 2.548405296344e-2 4.518634925685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012831916579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938231498959e-1 5.098948665619e-1 4.515298235963e-1 7.610594513843e-1 4.591734396595e-1 5.071541621160e-1 1.831173402005e-1 4.863898853082e-1 4.792226992587e-2 3.211071358753e-2 5.240747830653e-3 2.876988971220e-2 4.664617680033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993221197735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971101198401e-1 5.834133719460e-1 3.963245933816e-1 5.934277005262e-1 3.952993736574e-1 4.965447785864e-1 2.908724799467e-1 5.557441952519e-1 5.656611542527e-2 5.696205089912e-2 5.965441863642e-2 6.195726099771e-2 4.934473864052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980014264504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939401511200e-1 5.861635995848e-1 3.957077422543e-1 5.793142568131e-1 3.848459844644e-1 5.060079941544e-1 2.874394498355e-1 5.649184447118e-1 5.309101403855e-2 5.035520538994e-2 6.472505154018e-2 6.392585048730e-2 4.957952011008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019170147731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880885726836e-1 5.117886269577e-1 4.565528527990e-1 7.636311365529e-1 4.617657666223e-1 5.000522380497e-1 1.878748197579e-1 4.852774447352e-1 4.777284522463e-2 3.270483862623e-2 6.188545962717e-3 3.025425546833e-2 4.721820429086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989406521744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776820450133e-1 5.191607477083e-1 4.526817916421e-1 7.546390126893e-1 4.333279098627e-1 5.004204452947e-1 1.776970574266e-1 5.110554487631e-1 4.742390084458e-2 3.162342430456e-2 2.905680558791e-3 3.393632385887e-2 4.685273377708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997850493921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733344659840e-1 5.215334822461e-1 4.413726648605e-1 7.485804659278e-1 4.500404538077e-1 5.069592559748e-1 1.823009310987e-1 5.054332475449e-1 4.667037560524e-2 3.527944779775e-2 3.164068987123e-3 3.452186811857e-2 4.865976596789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007167313578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924082113684e-1 5.117396417921e-1 4.296836382033e-1 7.458098192380e-1 4.726428374620e-1 5.160600490095e-1 1.881121757063e-1 4.851565345078e-1 4.645764972704e-2 3.494397711853e-2 6.523991790165e-3 2.860706644901e-2 4.902172120583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973665560385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924283825373e-1 5.857528729208e-1 3.987436433194e-1 5.690946636755e-1 3.858587413796e-1 5.456879213594e-1 2.942853168569e-1 5.241864017541e-1 4.913596660664e-2 5.806246045639e-2 6.861930979399e-2 5.104376518322e-2 5.076611454169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019981644138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961474724771e-1 5.075426839836e-1 4.591372259409e-1 7.686017341211e-1 4.542002298033e-1 5.021333717768e-1 1.788276999980e-1 4.913939894434e-1 4.854531079488e-2 3.249278754382e-2 3.859980137931e-3 3.014118598628e-2 4.695797213049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019051242557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973452312088e-1 5.071920837342e-1 4.640215146645e-1 7.551451881467e-1 4.601442606522e-1 4.781577228376e-1 1.848660774458e-1 5.096911186126e-1 4.532371695792e-2 2.728688044962e-2 5.028157418948e-3 3.581731269243e-2 4.903197773553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992543281434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883302344657e-1 5.853881224475e-1 3.908488713048e-1 5.944886094879e-1 3.971846128710e-1 5.383438519922e-1 3.015616858097e-1 5.072145965515e-1 5.122798232474e-2 6.224606656178e-2 5.781050490463e-2 6.033270682407e-2 5.756543588830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035410159869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.109139493880e-1 5.007746094245e-1 4.622592362005e-1 7.642347803458e-1 4.782931084675e-1 5.017763773937e-1 1.896679954576e-1 4.667848934909e-1 4.853144093082e-2 3.031087619800e-2 9.665289866045e-3 2.590357005111e-2 4.629403265503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013824706057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957767926208e-1 5.092761850150e-1 4.535590600415e-1 7.599874065675e-1 4.653243022318e-1 5.048725985765e-1 1.813535764957e-1 4.825692499769e-1 4.742862563389e-2 3.287925633318e-2 5.219219601864e-3 2.870028575012e-2 4.687814721264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987929273295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950293132431e-1 5.843819136017e-1 3.875497452959e-1 5.977719810471e-1 3.950050674683e-1 5.011172693887e-1 2.896781351379e-1 5.546563450021e-1 5.761583328422e-2 5.827510660355e-2 5.662568229605e-2 6.036249960114e-2 4.986038132458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978222896760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908063066952e-1 5.876143174797e-1 4.009776775981e-1 5.660115134784e-1 3.876025621749e-1 5.057780152826e-1 2.943213276025e-1 5.634805630906e-1 5.178373627010e-2 4.794072120910e-2 6.870700325108e-2 6.451639458077e-2 4.868275804728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013324498449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882394533698e-1 5.122589073923e-1 4.593890487144e-1 7.529390798572e-1 4.617656451991e-1 5.004442759914e-1 1.924841282974e-1 4.838931788619e-1 4.801879293988e-2 3.103058695107e-2 7.216399669337e-3 2.929819774113e-2 4.634680346452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997451306762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776565150841e-1 5.189753487266e-1 4.478427069682e-1 7.609057804992e-1 4.439389236492e-1 5.057971001103e-1 1.739753832068e-1 5.044272738847e-1 4.795253105552e-2 3.233402127271e-2 1.887119007636e-3 3.478334980320e-2 4.697525349426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999784169572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820201723755e-1 5.166814262820e-1 4.433065361611e-1 7.563584103229e-1 4.523852854754e-1 5.008061734792e-1 1.776008857401e-1 5.050807399266e-1 4.566589193252e-2 3.346846356993e-2 2.860444578638e-3 3.475681991364e-2 4.879291981399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994632902686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778593106778e-1 5.194116968919e-1 4.378140452454e-1 7.496660309944e-1 4.496364330609e-1 5.052837457322e-1 1.798655306082e-1 5.078098299182e-1 4.556295091244e-2 3.340798622364e-2 2.798408285478e-3 3.562600963827e-2 4.989092449703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014579676408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953023498811e-1 5.090268687981e-1 4.477016207540e-1 7.583236823055e-1 4.794176898823e-1 5.063494878839e-1 1.848445199887e-1 4.735188582930e-1 4.711062978067e-2 3.219823526025e-2 6.971413941184e-3 2.713221228927e-2 4.668210735010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012493702338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942473512034e-1 5.098094416430e-1 4.468909670105e-1 7.449867428144e-1 4.664335013709e-1 5.065127240253e-1 1.897001920458e-1 4.907341950841e-1 4.734555662180e-2 3.422071597289e-2 6.010722031689e-3 2.805402645041e-2 4.754756606398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022784775101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980282445172e-1 5.059693137503e-1 4.656092939764e-1 7.724683800435e-1 4.536138580932e-1 4.770445514179e-1 1.777653756862e-1 5.103484022930e-1 4.628023191515e-2 2.641511762895e-2 4.443039166515e-3 3.551758963215e-2 4.928137698078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987725065846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905240176134e-1 5.885226908359e-1 3.846222886261e-1 5.741394429968e-1 4.134771393081e-1 5.451939729241e-1 2.945041124724e-1 5.133878244467e-1 4.829403234586e-2 6.324820113714e-2 6.433438268315e-2 5.354479391442e-2 5.393216654158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973558484155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881557976726e-1 5.907306202140e-1 3.939159265839e-1 5.851543786512e-1 3.755301667252e-1 5.472893077870e-1 2.828217079781e-1 5.304667529174e-1 5.136807903220e-2 5.571550236739e-2 5.868362724919e-2 6.161838868802e-2 5.210822828864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978729767524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954682166642e-1 5.826633932733e-1 3.905340714473e-1 5.857275337390e-1 3.978665957696e-1 5.446655621402e-1 2.918624942256e-1 5.123859254639e-1 4.992617173287e-2 5.839258235825e-2 6.389844741098e-2 5.331027949051e-2 5.202849380780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990334528394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911908860616e-1 5.839453948993e-1 3.964585919087e-1 5.858122086940e-1 3.949073216146e-1 5.367630050725e-1 3.015039575500e-1 5.131743909152e-1 5.107813631470e-2 6.322630620928e-2 6.118545734791e-2 5.670524100027e-2 5.438363080627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034719887153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114864670654e-1 5.001405730302e-1 4.652008853543e-1 7.732355504423e-1 4.657758641571e-1 4.777253089700e-1 1.781130098835e-1 5.021020877535e-1 4.699762246303e-2 2.677394641194e-2 7.210492288565e-3 3.124555582018e-2 4.871252351338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000076506761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.735378769716e-1 5.191850007207e-1 4.455545351870e-1 7.519061128832e-1 4.459983982192e-1 4.990863792610e-1 1.849556363457e-1 5.102409822594e-1 4.654535269621e-2 3.440005761189e-2 2.269518284573e-3 3.791900435361e-2 4.847765196682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995139060442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779887923033e-1 5.179548652141e-1 4.522173217662e-1 7.517989714947e-1 4.344707560218e-1 5.001513911770e-1 1.811545438679e-1 5.127443141840e-1 4.740717006445e-2 3.340618129910e-2 3.024696526921e-3 3.571472765596e-2 4.710532886710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012098083121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914971563391e-1 5.112838866727e-1 4.428108952224e-1 7.533759735470e-1 4.683381377292e-1 5.151147452196e-1 1.858991672934e-1 4.797358264366e-1 4.972592560300e-2 3.502395278694e-2 5.524292736052e-3 2.797954791499e-2 4.578857561960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010088246417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922859732103e-1 5.106221715300e-1 4.440141211525e-1 7.568886148356e-1 4.623925527147e-1 5.152919512016e-1 1.834476526296e-1 4.822961567907e-1 4.985499383519e-2 3.391030690363e-2 5.222930823693e-3 2.828889174970e-2 4.557192903990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974502276859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900628248146e-1 5.872427231627e-1 3.915337539111e-1 5.743821642240e-1 3.859227465396e-1 5.472144545775e-1 2.931412349301e-1 5.270675872601e-1 5.031147945892e-2 5.835063633702e-2 6.518395196947e-2 5.285517683668e-2 5.123354283688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996583991074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791930444113e-1 5.169947040062e-1 4.560588758174e-1 7.514035698486e-1 4.432803603285e-1 5.003789289037e-1 1.849631973067e-1 4.984602603036e-1 4.863849230344e-2 3.574886852068e-2 3.577521024913e-3 3.256966961843e-2 4.531649868098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997697197799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797536532317e-1 5.168859742582e-1 4.448437099723e-1 7.620291372148e-1 4.485683482708e-1 4.997037346648e-1 1.771154681992e-1 5.050306938816e-1 4.664950740655e-2 3.264987146550e-2 2.871311562638e-3 3.415308736165e-2 4.744270030896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999875563853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782285874542e-1 5.186587682037e-1 4.436098886276e-1 7.584567374540e-1 4.538359376625e-1 5.041415101342e-1 1.757980959259e-1 5.016757066403e-1 4.661157355903e-2 3.477969168716e-2 2.165233238579e-3 3.381983632330e-2 4.809399694306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996449205194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815501932292e-1 5.167809123553e-1 4.522368036990e-1 7.610751429984e-1 4.390866546339e-1 5.002749263283e-1 1.738028487441e-1 5.072360172199e-1 4.757980353459e-2 3.503562344209e-2 2.077772684277e-3 3.296962522975e-2 4.674288109559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001651456219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815867423163e-1 5.156750571889e-1 4.479617304178e-1 7.671696327409e-1 4.470753385313e-1 4.985961914779e-1 1.729414175585e-1 5.052829621304e-1 4.641623981940e-2 3.553637371076e-2 2.174934366213e-3 3.347387581036e-2 4.776096015000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997773420921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844932262953e-1 5.150228384062e-1 4.490258193880e-1 7.658154707263e-1 4.493710194833e-1 5.072932663247e-1 1.669975234505e-1 4.957810960100e-1 4.844302941312e-2 3.571420140613e-2 2.003668758348e-3 3.244414679737e-2 4.536811446180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000286209045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835253991580e-1 5.151439550066e-1 4.438492034768e-1 7.681748014630e-1 4.514034710019e-1 5.101832625946e-1 1.685135283189e-1 4.955167734261e-1 4.876450961698e-2 3.591014639925e-2 1.691094641165e-3 3.207990097371e-2 4.553016296846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992410960354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785836355885e-1 5.175378137909e-1 4.503283808153e-1 7.496019202079e-1 4.446926758706e-1 5.040233449183e-1 1.851606066223e-1 4.972518932911e-1 4.882863010623e-2 3.563086208037e-2 3.042847249593e-3 3.189753598371e-2 4.583081382941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013640864846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920586724111e-1 5.103689242000e-1 4.777765169010e-1 7.520373561406e-1 4.417791056206e-1 4.664111969012e-1 1.907721324113e-1 5.207825748332e-1 4.576480413235e-2 2.503616072611e-2 6.893783109050e-3 3.549420359235e-2 4.846543386696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999057320994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777667183920e-1 5.182959227306e-1 4.457812912818e-1 7.622858853113e-1 4.467817808339e-1 5.023582414186e-1 1.749741946341e-1 5.048850505672e-1 4.729245788119e-2 3.332669081072e-2 1.986270539695e-3 3.587887071924e-2 4.744394587375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993685178705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791756566683e-1 5.188806655753e-1 4.487511063103e-1 7.446777345699e-1 4.451189940404e-1 5.002318888172e-1 1.840975657388e-1 5.083996253465e-1 4.709402404716e-2 3.262915234564e-2 4.045190414222e-3 3.325343236744e-2 4.733014246366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016800471836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990314879578e-1 5.048561005677e-1 4.911949426811e-1 7.451879116594e-1 4.489658056335e-1 4.552514542736e-1 1.976977288205e-1 5.134198841525e-1 4.539137171698e-2 2.511243551636e-2 8.660696501622e-3 3.465260443575e-2 4.737804791877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995470168129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761933478086e-1 5.190648956333e-1 4.468495608196e-1 7.461559411187e-1 4.413337231000e-1 5.083362391300e-1 1.874599056709e-1 5.029985689922e-1 4.886512235700e-2 3.622109040142e-2 3.403074564044e-3 3.276752660723e-2 4.582117192591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991958419626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767055732314e-1 5.209822598355e-1 4.417447491266e-1 7.502030258358e-1 4.452900669991e-1 5.048684512841e-1 1.779556802100e-1 5.097882651451e-1 4.772110072249e-2 3.260607517509e-2 2.575146270999e-3 3.367319608898e-2 4.784482970075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998327966116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770891536964e-1 5.191354295848e-1 4.529333478121e-1 7.516182292459e-1 4.402853425769e-1 4.982660457812e-1 1.788188339595e-1 5.118582453062e-1 4.702981415863e-2 3.201751459811e-2 2.837738417915e-3 3.869908394681e-2 4.773918703173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025522459638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059624374113e-1 5.003073807249e-1 4.793169592503e-1 7.755727950342e-1 4.519863052784e-1 4.643647533143e-1 1.776941051381e-1 5.082956747877e-1 4.577363334384e-2 2.648550752994e-2 6.571371972892e-3 3.531781836903e-2 4.787371748355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997578786343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790005729123e-1 5.181547653303e-1 4.451957330939e-1 7.587794215952e-1 4.464905911122e-1 5.041028834454e-1 1.777306129058e-1 5.046463026476e-1 4.709281495558e-2 3.431310631181e-2 2.159934687122e-3 3.241664360551e-2 4.749540374005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994267536019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820090727839e-1 5.166488619087e-1 4.436803549671e-1 7.593367410330e-1 4.453420504773e-1 5.056905047564e-1 1.753612406955e-1 5.036602498997e-1 4.780883612429e-2 3.358877304767e-2 2.538779021243e-3 3.193905140489e-2 4.666301989983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004204484838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830247674185e-1 5.154958183360e-1 4.546163711385e-1 7.535144810023e-1 4.465902073349e-1 5.003396688375e-1 1.778169979117e-1 5.043394251655e-1 4.815906798528e-2 3.314754601012e-2 3.178476175253e-3 3.735065671326e-2 4.663100080899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022199930949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042879124320e-1 5.028825444565e-1 4.850105688448e-1 7.578331540538e-1 4.536610422995e-1 4.604048928909e-1 1.878756507966e-1 5.094968623538e-1 4.531355483849e-2 2.513228548869e-2 7.615565849024e-3 3.501470287879e-2 4.767119376614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996396996555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802505608584e-1 5.171174635683e-1 4.490446410649e-1 7.544166893809e-1 4.451788212856e-1 5.045421283523e-1 1.789612323253e-1 5.019436456815e-1 4.827959402262e-2 3.496001358802e-2 2.987945220717e-3 3.243504239933e-2 4.627921880692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993999289771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820309883422e-1 5.173697305269e-1 4.463973224060e-1 7.614761349189e-1 4.492796363353e-1 5.016728300005e-1 1.705811104643e-1 5.034095007841e-1 4.694508502122e-2 3.289060450346e-2 2.022583847905e-3 3.239953827817e-2 4.752422434180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993883098902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772774617322e-1 5.192249927091e-1 4.491687967084e-1 7.515544245050e-1 4.453472062378e-1 4.987619850210e-1 1.814136701115e-1 5.066837675482e-1 4.743578019379e-2 3.248057054261e-2 3.682534079956e-3 3.391742814479e-2 4.693448136720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995961891750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785366265047e-1 5.171525261608e-1 4.599980068610e-1 7.476279870649e-1 4.445387114341e-1 4.941939441658e-1 1.888089046038e-1 4.984331299418e-1 4.830281107931e-2 3.490756291894e-2 5.137226498182e-3 3.307679825236e-2 4.524765626397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012044840994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909371496930e-1 5.108815668240e-1 4.746274958267e-1 7.597077587799e-1 4.466083356180e-1 4.665248173656e-1 1.851740203357e-1 5.166632650354e-1 4.551517547393e-2 2.572424815510e-2 6.580554555182e-3 3.463442334997e-2 4.846602998184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996314874839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778470398679e-1 5.187043619311e-1 4.437300860327e-1 7.526492654279e-1 4.501793844828e-1 5.083281373272e-1 1.786112185516e-1 5.008021421867e-1 4.809440755389e-2 3.453970077379e-2 2.744634762345e-3 3.379804680700e-2 4.628644913426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997629287778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806860895441e-1 5.172841815949e-1 4.469855514608e-1 7.669639387856e-1 4.490988486099e-1 5.049369077756e-1 1.704113119045e-1 4.989864285584e-1 4.831349670888e-2 3.375931974912e-2 1.985850751358e-3 3.187779202003e-2 4.633957031506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001006185534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759323378179e-1 5.194313221055e-1 4.519612145194e-1 7.571886690205e-1 4.455716311549e-1 4.951657816336e-1 1.818999916427e-1 5.063488856579e-1 4.624201604916e-2 3.574900699527e-2 3.197990229748e-3 3.427281119432e-2 4.804452751289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002669012715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830757791642e-1 5.153263090055e-1 4.468777159301e-1 7.604862095749e-1 4.526526580193e-1 4.975766915030e-1 1.757785263008e-1 5.040701420337e-1 4.642480669372e-2 3.357692295718e-2 2.699570282516e-3 3.623879192703e-2 4.788488932276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994072356210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754635974063e-1 5.200091545772e-1 4.416522164122e-1 7.499178993542e-1 4.387894502458e-1 5.107869956906e-1 1.810080105806e-1 5.084783693534e-1 4.848292599188e-2 3.448343929243e-2 2.434872905382e-3 3.581483106766e-2 4.675059333221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016190492606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946808147164e-1 5.089896202349e-1 4.389184291418e-1 7.562611163867e-1 4.734022752527e-1 5.133907200925e-1 1.884453550157e-1 4.798348925163e-1 4.794994282285e-2 3.430122403260e-2 5.941229451261e-3 2.687859042123e-2 4.719628252051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985287370754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872121869456e-1 5.873313993012e-1 3.862265587995e-1 5.802493052433e-1 3.954279075943e-1 5.480396083923e-1 2.984141545772e-1 5.190295404377e-1 5.064224532850e-2 6.125895271545e-2 6.236096547867e-2 5.518789353872e-2 5.390665240178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017560860981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905786005380e-1 5.109876913378e-1 4.760474774619e-1 7.567761704736e-1 4.458267220374e-1 4.698922897185e-1 1.875142900024e-1 5.152160625019e-1 4.582638290385e-2 2.526959631797e-2 6.435004515271e-3 3.877856486152e-2 4.841200831131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015027470889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895597115582e-1 5.131475888357e-1 4.735470489548e-1 7.620861661287e-1 4.345737396793e-1 4.735611363897e-1 1.764694210085e-1 5.265436763909e-1 4.657429759983e-2 2.587408637886e-2 4.505766916900e-3 3.922696088896e-2 4.935787015822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980221838979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894188408965e-1 5.877535120997e-1 3.836723385208e-1 5.803545325981e-1 3.881562741340e-1 5.504292261128e-1 2.944132841931e-1 5.243029521517e-1 5.085964555410e-2 5.997372918637e-2 6.367679773310e-2 5.391753880079e-2 5.329316699818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015459995743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958524568499e-1 5.075013718755e-1 4.405198490177e-1 7.587673676786e-1 4.728987083509e-1 5.111491854362e-1 1.879939776255e-1 4.800776364414e-1 4.719332776763e-2 3.369798040369e-2 6.030866691073e-3 2.669430119895e-2 4.708296640618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011412631375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912199676589e-1 5.092499246189e-1 4.567078181430e-1 7.601897406453e-1 4.490784397385e-1 5.033382686209e-1 1.855198373526e-1 4.937390459716e-1 4.880735148402e-2 3.169202724827e-2 6.203101764263e-3 2.934775796798e-2 4.631935016029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996378128939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744077445063e-1 5.207370352030e-1 4.360785829776e-1 7.520145010877e-1 4.520500849241e-1 5.083947762547e-1 1.779987138123e-1 5.089872158519e-1 4.619555459941e-2 3.390629405893e-2 2.309185824700e-3 3.410604795972e-2 4.919239187817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995116872833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772558723802e-1 5.187936056638e-1 4.368129034391e-1 7.582082962896e-1 4.560206656894e-1 5.067736049168e-1 1.755013933752e-1 5.020086266225e-1 4.593271787704e-2 3.385626830445e-2 2.709967615492e-3 3.277387333097e-2 4.846907732808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016687542899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968707340924e-1 5.090045460467e-1 4.625958259252e-1 7.541888106465e-1 4.506584690854e-1 5.102325935961e-1 1.819829723310e-1 4.875477262311e-1 5.016760481251e-2 3.484482535425e-2 4.809522494631e-3 2.809925619120e-2 4.568465609228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035901711819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102133245240e-1 5.051297455870e-1 4.683831715766e-1 7.635149184149e-1 4.928323739204e-1 4.987237615488e-1 1.788848621138e-1 4.570477671912e-1 4.901498633745e-2 2.983299857058e-2 1.130758657391e-2 2.489657817628e-2 4.611963728399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977759229260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889190113759e-1 5.892672847124e-1 3.926887539541e-1 5.650429680743e-1 3.984855304831e-1 5.191584744104e-1 2.883866094709e-1 5.564778067094e-1 5.269103597364e-2 5.022741848230e-2 6.495663405366e-2 6.270199903024e-2 4.875570252978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994739135746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970071561297e-1 5.847350193572e-1 3.911149505786e-1 5.889638995338e-1 4.010144793537e-1 5.101423274685e-1 2.921045083894e-1 5.455654603118e-1 5.734359181944e-2 5.945860932261e-2 5.764499932896e-2 6.111764144658e-2 4.852649270602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025177189399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984840868429e-1 5.077434985793e-1 4.631635543024e-1 7.532019557935e-1 4.583679147120e-1 5.048955516428e-1 1.841213124730e-1 4.895839858655e-1 4.967813440715e-2 3.418292260687e-2 4.596670177675e-3 2.987376981219e-2 4.728383218395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990026495150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958115165369e-1 5.826107301468e-1 3.962878341144e-1 5.971156488253e-1 3.794367022067e-1 5.394244981704e-1 2.950369946217e-1 5.239385113074e-1 5.239890862682e-2 5.724603992062e-2 5.660124613862e-2 5.928069916751e-2 5.483716536717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975839156664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870114144829e-1 5.901106134794e-1 3.868470121460e-1 5.513238030345e-1 4.138243392781e-1 5.449346967601e-1 3.032964667103e-1 5.149353168547e-1 4.685225510854e-2 6.279321725435e-2 6.897964277847e-2 5.174903960124e-2 5.318133917580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021158552763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995327330553e-1 5.053614765795e-1 4.702280209284e-1 7.619475299151e-1 4.521102710286e-1 4.736715260250e-1 1.843562374283e-1 5.109508739053e-1 4.594265761046e-2 2.623576510264e-2 5.999345355228e-3 3.571572264015e-2 4.910639318928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993481769714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781527559734e-1 5.179168283511e-1 4.566559535054e-1 7.535601314056e-1 4.414885374696e-1 4.938595628129e-1 1.808840742430e-1 5.061931848051e-1 4.755769708278e-2 3.073481633957e-2 3.595055580483e-3 3.630099708680e-2 4.658217505801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977750943668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871914576247e-1 5.906879946300e-1 3.837705258935e-1 5.651012184028e-1 4.147247290919e-1 5.479510951831e-1 2.907864702464e-1 5.185116856618e-1 4.715359391507e-2 6.135115801897e-2 6.588448812596e-2 5.061015793826e-2 5.402636893586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994940624163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017666866694e-1 5.806183106985e-1 4.018640134692e-1 5.936543926636e-1 3.922411995310e-1 5.328208494510e-1 2.939545866160e-1 5.171142511489e-1 5.135610581470e-2 5.752425945108e-2 5.924296711126e-2 5.863358675366e-2 5.414941478477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018689225468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009892865020e-1 5.043202683798e-1 4.949571993352e-1 7.508149624015e-1 4.491347421936e-1 4.494965209088e-1 1.934707463942e-1 5.147658364808e-1 4.508676888920e-2 2.425741453330e-2 8.218035817950e-3 3.569958098941e-2 4.747786264177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995695255751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834040997354e-1 5.164181364096e-1 4.492460002140e-1 7.528160527213e-1 4.478952424839e-1 4.975907797865e-1 1.795878914651e-1 5.053618233812e-1 4.701844758997e-2 3.208282696517e-2 3.504836057549e-3 3.366013658113e-2 4.710898235968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977043204515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842142880931e-1 5.914610315093e-1 3.972198620323e-1 5.633544012404e-1 3.940653012165e-1 5.415298173013e-1 2.980716217276e-1 5.270722916214e-1 4.807024370682e-2 5.912438205231e-2 6.683022994344e-2 5.339712960914e-2 5.263260446180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028405358039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013765030627e-1 5.091051558144e-1 4.401444385476e-1 7.637025247198e-1 5.069531012546e-1 5.156363444596e-1 1.792789826299e-1 4.520898843287e-1 4.855093280177e-2 3.140077171684e-2 1.050248001605e-2 2.361219351515e-2 4.605204517180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994338010128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774353503355e-1 5.177790369829e-1 4.551067312570e-1 7.431269245062e-1 4.392735352914e-1 5.059270292755e-1 1.894070924444e-1 4.995525725325e-1 4.972635697012e-2 3.554754886631e-2 3.519298697293e-3 3.267101900744e-2 4.526551396148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990771366712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778294163874e-1 5.191752435076e-1 4.495517246326e-1 7.522688446963e-1 4.445746261895e-1 5.020042001232e-1 1.777453039572e-1 5.040755524610e-1 4.762333581832e-2 3.311721019868e-2 3.242304410802e-3 3.312110010119e-2 4.644250422821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034169951447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.173394584238e-1 4.975192964793e-1 4.662895344496e-1 7.537452988111e-1 4.807709600479e-1 4.960814081533e-1 1.959201413322e-1 4.666215224136e-1 4.840935926161e-2 2.780247448600e-2 1.167959769481e-2 2.697458437375e-2 4.501631551990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985019227846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.805088873048e-1 5.895849370296e-1 3.934372554689e-1 5.801740776026e-1 3.917856110575e-1 5.391496332242e-1 3.047585702289e-1 5.168694167103e-1 5.077487302591e-2 6.185221412808e-2 6.058323795880e-2 5.956479972394e-2 5.597571438273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020949295485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026006478539e-1 5.044946259686e-1 4.764837880875e-1 7.527709136492e-1 4.547379550205e-1 4.677788397679e-1 1.902547017462e-1 5.093597247726e-1 4.576360446889e-2 2.588359484129e-2 6.881788509277e-3 3.554154471691e-2 4.839756608255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018870939149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974497610973e-1 5.060642351152e-1 4.688481779909e-1 7.554714526316e-1 4.495333652793e-1 4.903057256735e-1 1.939212921925e-1 4.949461567953e-1 4.800033143190e-2 3.047476482190e-2 6.779677105795e-3 3.120479916954e-2 4.587119984431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011884106221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894208385720e-1 5.105751903357e-1 4.576074202951e-1 7.529185210407e-1 4.480025389464e-1 4.983516807710e-1 1.951161049367e-1 4.961631011799e-1 4.813953841470e-2 3.115089024738e-2 6.980920447311e-3 3.115759099641e-2 4.629977003757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992136496821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946891864671e-1 5.819861077429e-1 3.922661884121e-1 5.915761706826e-1 3.959866913073e-1 4.836414583416e-1 2.971574379612e-1 5.666354371194e-1 5.455399827517e-2 5.222161566819e-2 6.406160426604e-2 6.551244544418e-2 5.184815513366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994146881320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032329538605e-1 5.786122898842e-1 4.006416382502e-1 5.916526925232e-1 4.031107281471e-1 4.767399894683e-1 2.982781103463e-1 5.569476436299e-1 5.454880648338e-2 5.158306706991e-2 6.384246088973e-2 6.442906803808e-2 5.052743272958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008729171034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900249506888e-1 5.112919615351e-1 4.569428462022e-1 7.514384647375e-1 4.440675387960e-1 4.999625777162e-1 1.938902959393e-1 4.966265678469e-1 4.855526048795e-2 3.243182409852e-2 6.308512023189e-3 3.095471707622e-2 4.623365388580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016566661547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911307079397e-1 5.110304374830e-1 4.668334480882e-1 7.599001245347e-1 4.428551169448e-1 4.790044471262e-1 1.826752788181e-1 5.209744870891e-1 4.631057234474e-2 2.621182802097e-2 4.785860654242e-3 3.590459152147e-2 4.894976098206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998463991038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763305516828e-1 5.201493216232e-1 4.339511482158e-1 7.567274612255e-1 4.470050185935e-1 5.102721390517e-1 1.784260236573e-1 5.079665727345e-1 4.714400863325e-2 3.406519222476e-2 2.360349738350e-3 3.545530921519e-2 4.861089444249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995061562363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758202446947e-1 5.203380899313e-1 4.453882310852e-1 7.518387244370e-1 4.421312062718e-1 5.010123968780e-1 1.808883976231e-1 5.102980216919e-1 4.664692917187e-2 3.368131428672e-2 3.263230255101e-3 3.517941734695e-2 4.857535868911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015277887272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954990978037e-1 5.083492282071e-1 4.643736262447e-1 7.622398953565e-1 4.442395895934e-1 4.810546998656e-1 1.802499565899e-1 5.176960841341e-1 4.618990413341e-2 2.640770293855e-2 4.641520929047e-3 3.555357676569e-2 4.878300471001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994621172739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745681138701e-1 5.211172313245e-1 4.451308794516e-1 7.522695178878e-1 4.416579112456e-1 5.094453726646e-1 1.779320513938e-1 5.072347658830e-1 4.833779503346e-2 3.422007909398e-2 2.240925430276e-3 3.345825973231e-2 4.700826972813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992840820538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756409860706e-1 5.201003078501e-1 4.453172972464e-1 7.520990505087e-1 4.370243142518e-1 5.038360660899e-1 1.785110105626e-1 5.152180241533e-1 4.757826843705e-2 3.320064598329e-2 2.432985158894e-3 3.423814806272e-2 4.764371616241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997381701993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772478742813e-1 5.182264060798e-1 4.460986106965e-1 7.614804871976e-1 4.420396638277e-1 5.035443225238e-1 1.747196087194e-1 5.093128623493e-1 4.700900448897e-2 3.306343937442e-2 1.942490448193e-3 3.508669005300e-2 4.761024195285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998045584832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785720884288e-1 5.182154250148e-1 4.432871026550e-1 7.609283886096e-1 4.432525276037e-1 5.080195474634e-1 1.726704787314e-1 5.092269915621e-1 4.699135952217e-2 3.297131875898e-2 1.640392289454e-3 3.444883866491e-2 4.782112552761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020216406800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970499786028e-1 5.072727348591e-1 4.658509275968e-1 7.621684489211e-1 4.521021571249e-1 5.035455950728e-1 1.802110155233e-1 4.875727342004e-1 5.009139057984e-2 3.493875027776e-2 5.024751404536e-3 2.858960946885e-2 4.579831316789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993092370599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744547734301e-1 5.198377996263e-1 4.355792307428e-1 7.527255985001e-1 4.524769363609e-1 5.126756423943e-1 1.812845017017e-1 4.988880137761e-1 4.739208735495e-2 3.580511421317e-2 2.889479646386e-3 3.176911068662e-2 4.731408216541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017761081503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970742038227e-1 5.067425953608e-1 4.541107402415e-1 7.490916616807e-1 4.788989849199e-1 5.074520499758e-1 1.928643227610e-1 4.700169022506e-1 4.761706610501e-2 3.251701976930e-2 7.324028177611e-3 2.813918121621e-2 4.591232522220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995906652895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011751905165e-1 5.803501534990e-1 3.948652754783e-1 6.029848687295e-1 3.924644505695e-1 5.093158498119e-1 2.917892920008e-1 5.425462285603e-1 5.872302083865e-2 6.202743052948e-2 5.503226129683e-2 5.526538280455e-2 4.936724825980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017960564132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922347750893e-1 5.123369493254e-1 4.680767467712e-1 7.512875386661e-1 4.679912024130e-1 4.970141623790e-1 1.877243562973e-1 4.790838977873e-1 4.818425686541e-2 3.349641989552e-2 7.126408987419e-3 2.690713696033e-2 4.649671269433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982096759073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914789199758e-1 5.876506422308e-1 4.141357816414e-1 5.606204465152e-1 3.906275653429e-1 5.063331733640e-1 2.963181468463e-1 5.544130958311e-1 5.241605305444e-2 4.896849681266e-2 6.814033343553e-2 6.452120318488e-2 4.647290083772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994717224582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998619440246e-1 5.808548451239e-1 3.954641503799e-1 6.014672677185e-1 3.909537288965e-1 5.122513752638e-1 2.906066307298e-1 5.433614434356e-1 5.848190671657e-2 6.172994420977e-2 5.526329500566e-2 5.528723284466e-2 4.913346023296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017234299536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979234442608e-1 5.058593222416e-1 4.559923052963e-1 7.506454123262e-1 4.829100205088e-1 5.055625825666e-1 1.924029093259e-1 4.650805554728e-1 4.742874476000e-2 3.292688146385e-2 7.727377580927e-3 2.736394608412e-2 4.541079764806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994068371483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825069973432e-1 5.168902956082e-1 4.496016154256e-1 7.591819526597e-1 4.435038471149e-1 5.015397012390e-1 1.726957421844e-1 5.072081193065e-1 4.732056343687e-2 3.168129750410e-2 2.307261062812e-3 3.239209086436e-2 4.723888773313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991708711804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774781500520e-1 5.188971952981e-1 4.372235155923e-1 7.506199642877e-1 4.487775486000e-1 5.082138219258e-1 1.816933385890e-1 5.048078644553e-1 4.612879644077e-2 3.300578782098e-2 2.983485823404e-3 3.316242629057e-2 4.871681662769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995130195501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799442953599e-1 5.185785289125e-1 4.404502870141e-1 7.504670167412e-1 4.543125632035e-1 5.055236495152e-1 1.795580770396e-1 5.022168977513e-1 4.580077650261e-2 3.334091073758e-2 3.447278584943e-3 3.289692680389e-2 4.859298733444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994067444659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773326431715e-1 5.189514943145e-1 4.488344188310e-1 7.550496643274e-1 4.396546525049e-1 5.070462384116e-1 1.769316148675e-1 5.055824394937e-1 4.819354674265e-2 3.357483174756e-2 2.633045791462e-3 3.349595131789e-2 4.678690313702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994098238598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824985907534e-1 5.166545712346e-1 4.477134721162e-1 7.605126963038e-1 4.459703586265e-1 5.000603919914e-1 1.722543667040e-1 5.068391152127e-1 4.662032579375e-2 3.255478209258e-2 2.118267511425e-3 3.255316989595e-2 4.774813036137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995917380400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814099899637e-1 5.171662412852e-1 4.445861213969e-1 7.604335332978e-1 4.484870694581e-1 5.071533037869e-1 1.724654493317e-1 5.033034080641e-1 4.740703166574e-2 3.230041369792e-2 1.759885593787e-3 3.219124405778e-2 4.725368880006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995211242164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794394574192e-1 5.175622504654e-1 4.489995885295e-1 7.551301873952e-1 4.469928557197e-1 5.027477673072e-1 1.791163887144e-1 5.017577533834e-1 4.770704841591e-2 3.258856158745e-2 2.942167267774e-3 3.362831486807e-2 4.659890109076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019376494401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007652768133e-1 5.058511686254e-1 4.801743049488e-1 7.531972142226e-1 4.499478725561e-1 4.655605975712e-1 1.872589572738e-1 5.144133640532e-1 4.548738512923e-2 2.512456004472e-2 6.421511146785e-3 3.652618384501e-2 4.864809817039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996700299124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781211947117e-1 5.188322368402e-1 4.437384457478e-1 7.555350656385e-1 4.483805602009e-1 5.069429967985e-1 1.777438398988e-1 5.026594704867e-1 4.828972827858e-2 3.367017372028e-2 2.549372800015e-3 3.361623385702e-2 4.662098014487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995094373148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819454958352e-1 5.166194265331e-1 4.509083967784e-1 7.578759684828e-1 4.433355812476e-1 5.008111804380e-1 1.763671002256e-1 5.035434793606e-1 4.783409993287e-2 3.334425708065e-2 2.855275442857e-3 3.306429245691e-2 4.658981933348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019358851451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007155882808e-1 5.061415913083e-1 4.535917450444e-1 7.548805158812e-1 4.794033763093e-1 4.992754348329e-1 1.864931766493e-1 4.771588125643e-1 4.702944459029e-2 3.281220726012e-2 6.366614629315e-3 2.856301588257e-2 4.692732821857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992752546901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936731582636e-1 5.856246525588e-1 3.889329453719e-1 5.906935985984e-1 4.064095288371e-1 5.384909860199e-1 2.920534486094e-1 5.135481415264e-1 4.961429614301e-2 6.326275758816e-2 5.723879679350e-2 5.697030497538e-2 5.623993161530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997312337478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750871384682e-1 5.202412989958e-1 4.496992123885e-1 7.582721810459e-1 4.422089017982e-1 4.988162138830e-1 1.796998555866e-1 5.067999134778e-1 4.762821893407e-2 3.415345544917e-2 2.260537590012e-3 3.518545326379e-2 4.725995659728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008368713035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873136606487e-1 5.145301650605e-1 4.746445674239e-1 7.527535814694e-1 4.428084779381e-1 4.677634870790e-1 1.858327751781e-1 5.211684245154e-1 4.570791873801e-2 2.490845337990e-2 6.445097515625e-3 3.560916643183e-2 4.888293765623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973599106817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904226929501e-1 5.899745084359e-1 3.961628108733e-1 5.697065815203e-1 3.856962758931e-1 5.473517396299e-1 2.859710740820e-1 5.295897402470e-1 5.015898674649e-2 5.584578649705e-2 6.511180626476e-2 5.696336948271e-2 5.064373419464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038121058827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163319068533e-1 4.973211528137e-1 4.742414110609e-1 7.736345660587e-1 4.709315282060e-1 4.700478133909e-1 1.802922165615e-1 4.953024067646e-1 4.634867023415e-2 2.664842079598e-2 9.230802621498e-3 2.937488804773e-2 4.841527541836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022009435012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913207163148e-1 5.108951784074e-1 4.467580673921e-1 7.691608339736e-1 4.695233117088e-1 5.023377889323e-1 1.766385045594e-1 4.890104501820e-1 4.740890857669e-2 3.683750078582e-2 4.879748280636e-3 2.913751967808e-2 4.810090622039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005717811830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822777286083e-1 5.144532569211e-1 4.434330577272e-1 7.712105470947e-1 4.521787524332e-1 5.016505591030e-1 1.734643694608e-1 5.008820398189e-1 4.651324483988e-2 3.432037283578e-2 1.703882842653e-3 3.586086482001e-2 4.776913532425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999531400507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801058080537e-1 5.165834977635e-1 4.480643736806e-1 7.538524256643e-1 4.531425867672e-1 4.975897565123e-1 1.817260855099e-1 5.006374116294e-1 4.671256599933e-2 3.485063143138e-2 2.966985994344e-3 3.586697982912e-2 4.743229167175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993630187580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757780705114e-1 5.202513460316e-1 4.453025743470e-1 7.495870486296e-1 4.413792300160e-1 5.107409772627e-1 1.808819364195e-1 5.033532290417e-1 4.923951334465e-2 3.394057701400e-2 2.435638705074e-3 3.447727812107e-2 4.626276813587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987768744521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884028513523e-1 5.868286982275e-1 3.851603831430e-1 5.931545685946e-1 3.885075241477e-1 5.474891386617e-1 2.902087910869e-1 5.232267946012e-1 5.070066536400e-2 6.200105258162e-2 5.969534745496e-2 5.718783339872e-2 5.520509590699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978982015456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936975665205e-1 5.864185658521e-1 3.895296937559e-1 5.793868258198e-1 3.937515125598e-1 5.481590014100e-1 2.880897817686e-1 5.212027398197e-1 5.027930253491e-2 5.838981861137e-2 6.353208414090e-2 5.485639890040e-2 5.168872376234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013931586500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912987858288e-1 5.118971821894e-1 4.706959036520e-1 7.617491366869e-1 4.441242100782e-1 4.716387221798e-1 1.807418171043e-1 5.204418016396e-1 4.623245401449e-2 2.562857498551e-2 5.252518936012e-3 3.526802546089e-2 4.896245374407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996791105484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779369489974e-1 5.183877865867e-1 4.471983408414e-1 7.538122154827e-1 4.451111520973e-1 5.058578796955e-1 1.788862757521e-1 5.051703640548e-1 4.798986935088e-2 3.336580366392e-2 2.457724446085e-3 3.394416406207e-2 4.667258045361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997592075077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789714414347e-1 5.182757788601e-1 4.409241991474e-1 7.590579444734e-1 4.445765991966e-1 5.082371817817e-1 1.755550264336e-1 5.083726259738e-1 4.717667706034e-2 3.306795539539e-2 1.864581326812e-3 3.341118673587e-2 4.810087725748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012183127529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910663228516e-1 5.111199840944e-1 4.410270416238e-1 7.543874818142e-1 4.704347598567e-1 5.139816537295e-1 1.840386325397e-1 4.848852014542e-1 4.791163601209e-2 3.344918500058e-2 5.146535547996e-3 2.769966393615e-2 4.703502906781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995069193256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779034035970e-1 5.189858441985e-1 4.483703374848e-1 7.541404646491e-1 4.404810359181e-1 5.086773198670e-1 1.770295945431e-1 5.048244839411e-1 4.859044549167e-2 3.375789117567e-2 2.561748511274e-3 3.329699122082e-2 4.644963265768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993654174394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800669484910e-1 5.183822239917e-1 4.394735937765e-1 7.509166972538e-1 4.510198740958e-1 5.056098533604e-1 1.791075588022e-1 5.050679200587e-1 4.581977391659e-2 3.329511791989e-2 3.122324026641e-3 3.297119625814e-2 4.880109244260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980043908500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927792563660e-1 5.860590276362e-1 4.230345565572e-1 5.603418015249e-1 3.902322578003e-1 4.978793963804e-1 2.950741151304e-1 5.560707848836e-1 5.155149388788e-2 4.687942798148e-2 6.946307505704e-2 6.379691970043e-2 4.688179559385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016460204447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949174258977e-1 5.102114447989e-1 4.623774239469e-1 7.527963843939e-1 4.657719430979e-1 5.008867270260e-1 1.858591297792e-1 4.822125108143e-1 4.765453023593e-2 3.215230143075e-2 6.967914183537e-3 2.812527965274e-2 4.652718918893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998265635664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754325544962e-1 5.198682016172e-1 4.451488728127e-1 7.589786917880e-1 4.428329011189e-1 5.068054329361e-1 1.757589633269e-1 5.090055637523e-1 4.768209816004e-2 3.462969981313e-2 1.721596255850e-3 3.273963167375e-2 4.766142791348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001470717410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810614293410e-1 5.156750795550e-1 4.502653429979e-1 7.651970715122e-1 4.428541635962e-1 5.030184390034e-1 1.754428225702e-1 5.034604988931e-1 4.803006407960e-2 3.513887167392e-2 2.182647286802e-3 3.286495795249e-2 4.627932894825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996079115026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764149135617e-1 5.189873587253e-1 4.381369052153e-1 7.539283100716e-1 4.507074105731e-1 5.120911934809e-1 1.797675627171e-1 4.999330499991e-1 4.774222092905e-2 3.597889717679e-2 2.716557280061e-3 3.261024450020e-2 4.706449079551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018108888602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971070650142e-1 5.064584263562e-1 4.647068510504e-1 7.676007960516e-1 4.502820092015e-1 5.025839076157e-1 1.787955830399e-1 4.875259699099e-1 4.948434019600e-2 3.345045399240e-2 5.584942712444e-3 2.905199585278e-2 4.547654760938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002871814116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822173512896e-1 5.162663583038e-1 4.520101815987e-1 7.617035055546e-1 4.401282240744e-1 5.075594772875e-1 1.735047664294e-1 5.033088386000e-1 4.939401488426e-2 3.658038563674e-2 1.852351829887e-3 3.291406028422e-2 4.543229834329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997867473160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755083856470e-1 5.198188685579e-1 4.450183055368e-1 7.595062963857e-1 4.473490433926e-1 5.040080087053e-1 1.742826935679e-1 5.070078596234e-1 4.718928681856e-2 3.592519607145e-2 1.834605054060e-3 3.271498804548e-2 4.770393575391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014343329395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899556218556e-1 5.115751730161e-1 4.425407282994e-1 7.516844958568e-1 4.732991886789e-1 5.120709556383e-1 1.870588216545e-1 4.834644014982e-1 4.776121137089e-2 3.380939878880e-2 6.077067738658e-3 2.772674444464e-2 4.731952055445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998510799754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784322035980e-1 5.181166918238e-1 4.391405367101e-1 7.587544306509e-1 4.448902505842e-1 5.090406193026e-1 1.764682958903e-1 5.091763564474e-1 4.685825480693e-2 3.372446721937e-2 1.823956517090e-3 3.376056115068e-2 4.832417505282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997745843786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797249681310e-1 5.173209977950e-1 4.414965116629e-1 7.612223935551e-1 4.470501465305e-1 5.068318850949e-1 1.735086068208e-1 5.072986990201e-1 4.702019592600e-2 3.352301125901e-2 1.759038140088e-3 3.325910947346e-2 4.773028037673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998942539417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793193201000e-1 5.176592947305e-1 4.426872022198e-1 7.578960719475e-1 4.416162187288e-1 5.079174656153e-1 1.773742268623e-1 5.102674872369e-1 4.790129888538e-2 3.263762549312e-2 2.010496269762e-3 3.435104441498e-2 4.730478691286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988161563312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902385559256e-1 5.863174380730e-1 4.017923399752e-1 5.896263150160e-1 3.851215048154e-1 5.369631828612e-1 2.922745356564e-1 5.228805519225e-1 5.106345395250e-2 5.906765183762e-2 5.897809637111e-2 5.994537552571e-2 5.389256137961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973742156590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908050990728e-1 5.868817424244e-1 3.827110133180e-1 5.757558752245e-1 4.002684253844e-1 5.500998881918e-1 2.878811180962e-1 5.227787989435e-1 4.820671499016e-2 6.048850185309e-2 6.394029557122e-2 5.120916269935e-2 5.271552082082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016465992131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933127100621e-1 5.091129435667e-1 4.643891750312e-1 7.651008437727e-1 4.474901542051e-1 4.788782936761e-1 1.790021123052e-1 5.179091571886e-1 4.649256401631e-2 2.655579844128e-2 4.522525669269e-3 3.450075682507e-2 4.919895737143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995354774145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751710500234e-1 5.199584362699e-1 4.501028407505e-1 7.538643466684e-1 4.416432538983e-1 5.004580416145e-1 1.784132077406e-1 5.091451358556e-1 4.750623536892e-2 3.498609482979e-2 2.303736886448e-3 3.464043427725e-2 4.716195996136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023024190235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988374003080e-1 5.064320181848e-1 4.583690527069e-1 7.648630736574e-1 4.554503249915e-1 4.834324626301e-1 1.773807511391e-1 5.138503595639e-1 4.638190729824e-2 2.725215314974e-2 3.405419985093e-3 3.705333252530e-2 5.031593409528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015066949723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967733229964e-1 5.083938625420e-1 4.407928409133e-1 7.617119988537e-1 4.679346943025e-1 5.125538479180e-1 1.782165843882e-1 4.861024861820e-1 4.866545241613e-2 3.353099533704e-2 3.919637569560e-3 2.938412539930e-2 4.708710090486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997944123303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780840495419e-1 5.180218007129e-1 4.496808288921e-1 7.611543648045e-1 4.390538128975e-1 5.055514979980e-1 1.769160363147e-1 5.054756293466e-1 4.845006785044e-2 3.405965781041e-2 2.339299195072e-3 3.294591542151e-2 4.621116251737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998434840953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797849329685e-1 5.176035662169e-1 4.420457895774e-1 7.635513959578e-1 4.500844332393e-1 5.036394162258e-1 1.716401576527e-1 5.064856723502e-1 4.662902217261e-2 3.447517650042e-2 1.764343810684e-3 3.259327997406e-2 4.813765430673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987060180472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861715509279e-1 5.865446627168e-1 4.016183442369e-1 5.870299786860e-1 3.858832585529e-1 5.357435623904e-1 2.987478129038e-1 5.197516270122e-1 5.154562558944e-2 6.020063921080e-2 6.009318869155e-2 5.968864476097e-2 5.404128479234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013095591167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956206983108e-1 5.086416647553e-1 4.490959150050e-1 7.535726181886e-1 4.671317977646e-1 5.040212353285e-1 1.838614679682e-1 4.885496568550e-1 4.738314918455e-2 3.269801863272e-2 5.168851813149e-3 2.971477616909e-2 4.763574119120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992581962752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769484592846e-1 5.196904661548e-1 4.420479098393e-1 7.532692643696e-1 4.447939507261e-1 5.081573914061e-1 1.788305886337e-1 5.055944491505e-1 4.796487070106e-2 3.306257164176e-2 2.654151257379e-3 3.269446854000e-2 4.687342104686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992720743830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756734727896e-1 5.192656936958e-1 4.488648795799e-1 7.528030279536e-1 4.372141087965e-1 5.026930604921e-1 1.809827175400e-1 5.118688549437e-1 4.789504658294e-2 3.239629011062e-2 2.753079687816e-3 3.345978437945e-2 4.685072727734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016430585015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959309573059e-1 5.083233735069e-1 4.450612471567e-1 7.523758394029e-1 4.779362177924e-1 5.093129447326e-1 1.880813448716e-1 4.779293591642e-1 4.742437780941e-2 3.366525737953e-2 6.653210623128e-3 2.683925075197e-2 4.689720451754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978943406875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888684132240e-1 5.864818286090e-1 3.831588148398e-1 5.724802026800e-1 4.071609876962e-1 5.485729157351e-1 2.969065680445e-1 5.153231360080e-1 4.861030260863e-2 6.137636556069e-2 6.590072729649e-2 5.213437477932e-2 5.196876979362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015374969035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922481233136e-1 5.104277551205e-1 4.649001885258e-1 7.578926407708e-1 4.456973678066e-1 4.809435868382e-1 1.811103507970e-1 5.199025787416e-1 4.658021388495e-2 2.631902964364e-2 4.902784547067e-3 3.559288288018e-2 4.885746616501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997264977608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790372205495e-1 5.183792753271e-1 4.439308935914e-1 7.567961318297e-1 4.421070433255e-1 5.068928569372e-1 1.786325961345e-1 5.052614089797e-1 4.823943102809e-2 3.360013039900e-2 2.551361467623e-3 3.483598858064e-2 4.700063945836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994392627532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782276808997e-1 5.187636351763e-1 4.440780592893e-1 7.592091066743e-1 4.449217708044e-1 5.089828403215e-1 1.729512145959e-1 5.056934944303e-1 4.768492511281e-2 3.243695821537e-2 1.827619885410e-3 3.251198493966e-2 4.710333718722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998410220384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809658716495e-1 5.168626155544e-1 4.458182618386e-1 7.586010808129e-1 4.446836392395e-1 5.036429472324e-1 1.773971588664e-1 5.066959746639e-1 4.696124199971e-2 3.295746018097e-2 2.492961966333e-3 3.352530862246e-2 4.780569775749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999912154984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809302934538e-1 5.165427636435e-1 4.537944791865e-1 7.567657704458e-1 4.429941455001e-1 4.971592362647e-1 1.785317726028e-1 5.075674696198e-1 4.739575791300e-2 3.297250575543e-2 3.105604537383e-3 3.502802300159e-2 4.712433305958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018525357205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951183837546e-1 5.081508133840e-1 4.789275144759e-1 7.542053155189e-1 4.462521883773e-1 4.668985317032e-1 1.870903033880e-1 5.197422853835e-1 4.551932396022e-2 2.548221075768e-2 6.346990615598e-3 3.616938466913e-2 4.862211121671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994482520803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785050365239e-1 5.189081117136e-1 4.386151922298e-1 7.498946028688e-1 4.475323231526e-1 5.068648800886e-1 1.799258779867e-1 5.087183892855e-1 4.632317579148e-2 3.309840976494e-2 2.810773358045e-3 3.426295615956e-2 4.902279187896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994661550656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779550275740e-1 5.187128796334e-1 4.448693379634e-1 7.579075088240e-1 4.411436422599e-1 5.090218947414e-1 1.734907499566e-1 5.091903484544e-1 4.798642571411e-2 3.254920785736e-2 1.873183897959e-3 3.298864351726e-2 4.697270026178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998444381223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794589058725e-1 5.169747753507e-1 4.506377147779e-1 7.586413247089e-1 4.443642609265e-1 5.030115695896e-1 1.774161346897e-1 5.040351973603e-1 4.793052326119e-2 3.251637425890e-2 2.556299075950e-3 3.443701055513e-2 4.646429079569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997515972119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812437703048e-1 5.169631724418e-1 4.436490715072e-1 7.606948281022e-1 4.449592290373e-1 5.055052727632e-1 1.743378926233e-1 5.076949796945e-1 4.732387588027e-2 3.226925770920e-2 2.434613349306e-3 3.306724192094e-2 4.737276678506e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995001805827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210242236202e0 4.033888529545e-1 1.172422581134e0 1.136571361544e0 1.873798211482e0 1.435502534836e-1 7.658393966400e-2 -6.933349418440e-2 5.199369143164e-3 1.692234909532e-2 1.250782835951e-2 9.620122930205e-3 3.528194019040e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992176087779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211627626483e0 4.022856721591e-1 1.695996431496e0 1.131181121398e0 1.355343972348e0 -1.497726669075e-2 7.369521417598e-2 8.977378621583e-2 3.914017736616e-3 1.125645346987e-2 1.259090762276e-2 1.481438457549e-2 4.673766789486e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977326413237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191322853156e0 4.138076818713e-1 1.688940452841e0 1.127776904000e0 1.340008599403e0 -8.313458685233e-3 7.749314829501e-2 9.822919307630e-2 3.905826125358e-3 1.151892471571e-2 1.293597344046e-2 1.508508749579e-2 4.615227501415e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993693617589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208855337130e0 4.039570651478e-1 1.169774606853e0 1.140260178052e0 1.870531898085e0 1.425273182339e-1 7.773123542244e-2 -6.788568076034e-2 5.255290980711e-3 1.713071188043e-2 1.232750305390e-2 9.734024991334e-3 3.494128518479e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996715243105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228045695281e0 3.936625290223e-1 1.689845145686e0 1.139968175140e0 1.354838595632e0 -1.457934816401e-2 7.360091030823e-2 8.464506299441e-2 3.986982497174e-3 1.109693534989e-2 1.231169979226e-2 1.455221098331e-2 4.740648582674e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987401140669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205522957056e0 4.052839889351e-1 1.694996897200e0 1.127702053094e0 1.344477655094e0 -1.156279159372e-2 7.652818563797e-2 9.635720445562e-2 4.211492270071e-3 1.122857847332e-2 1.294722777057e-2 1.483830821239e-2 4.869384064362e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994189959727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226126346040e0 3.953522044525e-1 1.171061516923e0 1.138620291681e0 1.869797676570e0 1.396357470606e-1 7.443181110766e-2 -6.766553360419e-2 4.878351718587e-3 1.664506060444e-2 1.252511167125e-2 9.170949046714e-3 3.610426455418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995987462534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222548342845e0 3.985045872040e-1 1.661508507719e0 1.125751740738e0 1.395078514502e0 -6.361302990355e-3 7.548650930591e-2 7.560262579986e-2 3.758278702027e-3 1.143037319720e-2 1.236026484226e-2 1.547958593856e-2 4.839434731497e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954031619949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.164012094139e0 4.291585326779e-1 1.131531319620e0 1.110503058127e0 1.841461097044e0 1.853884713082e-1 8.726357181604e-2 -4.664667962741e-2 5.373341249130e-3 1.737309084120e-2 1.490854863840e-2 9.561937447921e-3 4.143236666763e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987269525977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209760545643e0 4.051308746673e-1 1.665409511157e0 1.119837812185e0 1.380166935230e0 -4.991673150277e-3 8.030349522399e-2 8.322523255029e-2 3.897683954277e-3 1.156705243229e-2 1.241847948996e-2 1.567036296113e-2 4.873213631759e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976890062984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198156272008e0 4.113384873037e-1 1.680245857804e0 1.115672166131e0 1.362525825848e0 -6.472906818244e-3 7.860006832563e-2 8.921346988780e-2 3.739233440492e-3 1.151248849383e-2 1.260715186433e-2 1.528670221908e-2 4.465246476162e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976301812600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190452804656e0 4.145482773769e-1 1.699058846434e0 1.114035940067e0 1.335636469209e0 -9.256904668408e-3 7.984802931731e-2 1.034375387832e-1 4.076256669330e-3 1.139104828636e-2 1.317307209054e-2 1.511551681296e-2 4.784917566180e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969451056124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187463427128e0 4.169935231760e-1 1.682322946029e0 1.112030974834e0 1.340979089326e0 -4.969410492064e-3 8.099851942452e-2 1.048310610726e-1 4.132387361911e-3 1.152340900995e-2 1.316189616883e-2 1.521693174952e-2 4.766301335878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971919158476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187768269821e0 4.163704570021e-1 1.683111740242e0 1.109261918736e0 1.347157765446e0 -4.096445806091e-3 8.000426062233e-2 1.035591977799e-1 4.050451535314e-3 1.141019308419e-2 1.347408728812e-2 1.506461340156e-2 4.782649324297e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001936571093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235312964765e0 3.900390049232e-1 1.693083977955e0 1.141975722512e0 1.360662212666e0 -1.684425688755e-2 7.195855937566e-2 7.950173988036e-2 3.848224003983e-3 1.104226497617e-2 1.216190044723e-2 1.449145761242e-2 4.702798863374e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984473561828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210021141946e0 4.034853976883e-1 1.166097495965e0 1.127501306078e0 1.856948102233e0 1.533215792633e-1 7.822983019200e-2 -5.950374201647e-2 5.259379796210e-3 1.668598246617e-2 1.325503907785e-2 9.219368065751e-3 3.952681072614e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990360617932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218435797541e0 3.990584039716e-1 1.180316542833e0 1.126068439649e0 1.860719796775e0 1.473747641097e-1 7.502151817839e-2 -6.429959906156e-2 5.144293336675e-3 1.644439214044e-2 1.305666269421e-2 9.204178467229e-3 3.815427297829e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969635170079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183413283044e0 4.184043590188e-1 1.675785894850e0 1.120904570909e0 1.337328976802e0 -4.655959600194e-4 7.959823641671e-2 1.054926981616e-1 4.201161207689e-3 1.153592887835e-2 1.353777193653e-2 1.507628920760e-2 4.821595606390e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.556578445005e-2" y3="-2.252733640633e-2" z3="5.968312009564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187776589807e0" y3="6.849218153847e-1" z3="-1.811335334324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164652562416e0" y3="2.126234050931e0" z3="-2.771696737086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.975998928891e-2" y3="2.883434032626e0" z3="6.623413828808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519574438223e0" y3="-9.258991129946e-3" z3="1.119295546718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272744076625e0" y3="6.811904614318e-1" z3="-1.815021141673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278091745778e0" y3="2.185656211931e0" z3="-1.152316790241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512503678510e0" y3="2.866128414308e0" z3="2.094526558559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953752702516e0" y3="1.469052753179e-2" z3="1.080142197984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712206863265e0" y3="7.170660945839e-1" z3="7.854253653132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686813291668e0" y3="2.139118208789e0" z3="9.540144648908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905455859304e0" y3="2.886756701617e0" z3="-1.193503432911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375078228789e0" y3="-1.793453521799e-2" z3="9.001683306887e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182214990078e0" y3="6.893723802168e-1" z3="-3.158200195423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203402178849e0" y3="2.139219570402e0" z3="-2.657947687124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400998143433e0" y3="2.875159689549e0" z3="8.352901107554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879122370037e0" y3="-1.881461568780e-2" z3="1.147513085157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640082376610e0" y3="6.838600536311e-1" z3="-1.925985985783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651195656759e0" y3="2.182586127544e0" z3="-7.287277413291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867152126720e0" y3="2.857785796556e0" z3="3.246736946694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229943565143e1" y3="-1.086506838933e-2" z3="2.127793944518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106411691458e1" y3="7.021456713256e-1" z3="2.036790736962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106626905709e1" y3="2.143552735221e0" z3="2.978859234279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227490378283e1" y3="2.867625508670e0" z3="3.054006520370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471899346169e1" y3="9.877732792729e-3" z3="4.825833555331e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351513434369e1" y3="6.895317679664e-1" z3="1.106530872454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348263201304e1" y3="2.144758374117e0" z3="-7.786241642996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475522560261e1" y3="2.897731417795e0" z3="-8.731473047041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724423692722e1" y3="-2.397181292472e-2" z3="-2.570863495483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594398236914e1" y3="7.401298923963e-1" z3="-3.044119870312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599785221597e1" y3="2.160170602280e0" z3="-1.065148476624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719181726198e1" y3="2.825388384970e0" z3="9.358231204663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969839432830e1" y3="1.467378727242e-2" z3="7.373135218924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846680229131e1" y3="7.312843883878e-1" z3="-2.086308937470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842272866385e1" y3="2.105628640210e0" z3="1.123948605709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964652213249e1" y3="2.859952392727e0" z3="-1.869912635021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.305158940655e-2" y3="4.246082037997e0" z3="2.701233857691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234503655783e0" y3="4.955931727258e0" z3="2.828783742661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229784978773e0" y3="6.384587609594e0" z3="3.677827397027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.064582870432e-3" y3="7.091348102061e0" z3="3.865644607547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493007933552e0" y3="4.274975704593e0" z3="3.668666581524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251768947288e0" y3="4.978259453538e0" z3="3.865657450050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238289983225e0" y3="6.375530814708e0" z3="4.105291805747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469438761028e0" y3="7.112219853917e0" z3="3.331141897267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935140165647e0" y3="4.291975708697e0" z3="2.519897372435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713689410713e0" y3="4.985659167370e0" z3="3.884138620103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725600017644e0" y3="6.406199078669e0" z3="3.106349643246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922234144286e0" y3="7.078290646007e0" z3="7.926452000703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386912451868e0" y3="4.244037330410e0" z3="2.621841065067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150092856884e0" y3="4.970459386850e0" z3="2.681837210631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161914973341e0" y3="6.391970057086e0" z3="1.737603436989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386736780088e0" y3="7.059928698937e0" z3="6.222050181629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847349436276e0" y3="4.261908208544e0" z3="4.546583144390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616562421215e0" y3="4.963142216176e0" z3="3.750285632121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609617738295e0" y3="6.368040349048e0" z3="2.496376884831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847486689288e0" y3="7.061372946681e0" z3="1.862613046740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229350989722e1" y3="4.263226029174e0" z3="4.276892684655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107308607474e1" y3="4.978775344151e0" z3="5.023128834189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105335509301e1" y3="6.396672108505e0" z3="3.835236835049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229932772250e1" y3="7.121476885172e0" z3="3.286388310407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475328008720e1" y3="4.308000591426e0" z3="2.681461270806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353743168448e1" y3="4.992526996001e0" z3="4.022521554102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353479254586e1" y3="6.403044050698e0" z3="4.283279320429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476756001474e1" y3="7.100440778290e0" z3="3.467126251438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721740425285e1" y3="4.262123275196e0" z3="1.637601120653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598338197057e1" y3="4.988386965867e0" z3="2.378355332661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597263668259e1" y3="6.388797666277e0" z3="2.453599521708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717646579198e1" y3="7.117049864946e0" z3="-1.006229022731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967127816844e1" y3="4.268912308091e0" z3="1.665151502992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843048498865e1" y3="4.937025488258e0" z3="1.714082595756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847155960956e1" y3="6.368678133485e0" z3="-8.295670359095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968622966781e1" y3="7.102180038361e0" z3="2.187053982493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.098571549751e-2" y3="8.488193378983e0" z3="2.407003021257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227609024609e0" y3="9.214667723484e0" z3="2.434580934910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229458516460e0" y3="1.064913854554e1" z3="2.135497852637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.782902334749e-2" y3="1.137495484151e1" z3="9.723980886991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444720455148e0" y3="8.481277975637e0" z3="1.682051617785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.205545428328e0" y3="9.180340139070e0" z3="-6.683580415052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233155890088e0" y3="1.066208559223e1" z3="-1.595652368253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494576212151e0" y3="1.136198833697e1" z3="1.300696511965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898647308147e0" y3="8.479311401436e0" z3="-3.303256048048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.639362336626e0" y3="9.228057990408e0" z3="-1.954910642125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689639522326e0" y3="1.066208428813e1" z3="1.042774078715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918095564020e0" y3="1.134309355054e1" z3="2.469936910955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414362756904e0" y3="8.492702282623e0" z3="-2.241798269376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154923546066e0" y3="9.256264673401e0" z3="-3.347818942501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154108686522e0" y3="1.065701307776e1" z3="1.009792054792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365372090475e0" y3="1.132636542710e1" z3="2.586346268855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834772223456e0" y3="8.478146736067e0" z3="-1.822514878521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621114810400e0" y3="9.234726870869e0" z3="6.405215135631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611782838339e0" y3="1.060223947127e1" z3="1.899967300692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857433966831e0" y3="1.131860234525e1" z3="2.362400486195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232050937024e1" y3="8.466462446408e0" z3="2.882664490080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111165240240e1" y3="9.221433370729e0" z3="-2.753557445777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108370568704e1" y3="1.065360052672e1" z3="4.674844798717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228700786440e1" y3="1.135170806345e1" z3="1.270707801939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479395147979e1" y3="8.501381263899e0" z3="1.273374189958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356240401659e1" y3="9.147352357836e0" z3="-2.166872856779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353820508831e1" y3="1.069633564911e1" z3="-2.164782371733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477801544612e1" y3="1.137967460034e1" z3="6.277236193742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721551703866e1" y3="8.549868617530e0" z3="1.436908123304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598704920310e1" y3="9.235858643279e0" z3="1.174422230627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598906022703e1" y3="1.066524154964e1" z3="6.983909808362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722753552099e1" y3="1.133742986205e1" z3="1.286605650345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966348058109e1" y3="8.506567553381e0" z3="2.365985250603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842787994900e1" y3="9.225080174636e0" z3="2.174812258527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843307149567e1" y3="1.064994621779e1" z3="2.508686157826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967287659964e1" y3="1.135798897234e1" z3="2.630193053374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.610600646812e-3" y3="1.275282535684e1" z3="6.626049952890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202402080309e0" y3="1.349401311434e1" z3="1.743120209292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219784196174e0" y3="1.489485840241e1" z3="4.875181573433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.471064577792e-3" y3="1.561324668583e1" z3="-3.412086788699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497628892291e0" y3="1.275526145195e1" z3="2.003042125063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266714751362e0" y3="1.343702380553e1" z3="-1.865382994472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284977203934e0" y3="1.490241193189e1" z3="-3.304624534178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497357462616e0" y3="1.561857396947e1" z3="6.500024051233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918719862727e0" y3="1.275761880823e1" z3="3.952896311770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696498537417e0" y3="1.346955452304e1" z3="3.145600484203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690061553458e0" y3="1.490381099552e1" z3="2.566935146379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921835601264e0" y3="1.560532726873e1" z3="2.963261160455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377438736334e0" y3="1.274857115113e1" z3="3.954486776895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153881391114e0" y3="1.346550308702e1" z3="4.215404238022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158281415362e0" y3="1.488112269946e1" z3="3.370078552593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382923353306e0" y3="1.555320628093e1" z3="1.789447581972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851229249029e0" y3="1.272973744792e1" z3="3.119322155274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603730721270e0" y3="1.345185642892e1" z3="3.316819814432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586367576066e0" y3="1.485000957625e1" z3="1.844369880347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814542948792e0" y3="1.556676940625e1" z3="-1.865695824142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229782800956e1" y3="1.274636283792e1" z3="3.229650067998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106911272701e1" y3="1.342094183164e1" z3="2.904147124372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109280567364e1" y3="1.482684000854e1" z3="-7.813563507678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233184534453e1" y3="1.556550446684e1" z3="5.170025034712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473361669751e1" y3="1.277855526182e1" z3="2.036280423623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353228473762e1" y3="1.347020601281e1" z3="2.941017814053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352493122139e1" y3="1.490376002712e1" z3="2.230524547518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477330789592e1" y3="1.563378813269e1" z3="2.523926308566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725328914744e1" y3="1.277631572949e1" z3="-8.417278754627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596267070184e1" y3="1.352315114271e1" z3="-3.007172108640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599656825957e1" y3="1.494557188522e1" z3="2.676081582677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722205466945e1" y3="1.562032862222e1" z3="2.953795396847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968290808273e1" y3="1.278159243672e1" z3="2.642214054019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847975305894e1" y3="1.350133721828e1" z3="2.069940186278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846446841106e1" y3="1.489846321557e1" z3="2.515860251357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969200358533e1" y3="1.560615731287e1" z3="1.916485292209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379620611578e-3" y3="1.708499806040e1" z3="-1.869062952717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227110614406e0" y3="1.775823546030e1" z3="1.949461136048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212348673135e0" y3="1.916581507180e1" z3="2.591796990095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.560604318950e-2" y3="1.986008050564e1" z3="1.924474038472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481648815834e0" y3="1.702193918043e1" z3="1.525132370847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274524821584e0" y3="1.776269672371e1" z3="7.344111461390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269716035545e0" y3="1.914302466769e1" z3="1.874845481149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508088003907e0" y3="1.985655476919e1" z3="2.316991587371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907239394530e0" y3="1.700377387584e1" z3="2.140656231573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709836028973e0" y3="1.772578679942e1" z3="2.558764618915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722108158920e0" y3="1.915014673087e1" z3="2.426733094306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949340433911e0" y3="1.986880100405e1" z3="1.853184414408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403925546062e0" y3="1.697626744028e1" z3="-1.801369126892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124232758780e0" y3="1.772682019039e1" z3="-1.140226465845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163304436817e0" y3="1.916727256017e1" z3="1.070015551102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383479969481e0" y3="1.984474227853e1" z3="9.030107031259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847493296601e0" y3="1.702711631012e1" z3="-2.197093164108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642107045816e0" y3="1.773065653611e1" z3="1.321312210623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630058605045e0" y3="1.912672650428e1" z3="7.713428258433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859289492346e0" y3="1.983024492893e1" z3="1.411658690030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229658729627e1" y3="1.698332157139e1" z3="-2.768970976411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105555665416e1" y3="1.771666870758e1" z3="-3.018836877705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108010237271e1" y3="1.911841287589e1" z3="9.938610057241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231040370344e1" y3="1.984654173486e1" z3="1.237974150515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479235117475e1" y3="1.702686485146e1" z3="1.629575869465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357887306644e1" y3="1.774266625257e1" z3="-2.091736442896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353913619897e1" y3="1.917642810250e1" z3="3.667975163092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475117763843e1" y3="1.987208744444e1" z3="4.577072752830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722967583026e1" y3="1.703482703774e1" z3="3.306234931836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600190393768e1" y3="1.773843890054e1" z3="2.431047729877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600228172760e1" y3="1.915643785119e1" z3="1.012010257968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721616706911e1" y3="1.983021700525e1" z3="8.167232908063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968818244985e1" y3="1.704055859027e1" z3="2.443639198375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845866256491e1" y3="1.774480221582e1" z3="3.247329454216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844899147369e1" y3="1.915379436618e1" z3="2.474793587088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967582178800e1" y3="1.987386528078e1" z3="2.216200703752e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.128674998667e-1" y3="1.645761643754e1" z3="-1.513381617055e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.696541272597e0" y3="1.730704974367e1" z3="-1.405846236022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300268020703e1" y3="1.735214327059e1" z3="-1.494494182027e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401610160616e0" y3="1.405913141313e1" z3="-1.506771524259e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044809780842e1" y3="1.506202309987e1" z3="-1.393378224824e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659934239082e1" y3="1.320903544430e1" z3="-1.309926253962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.220894416232e0" y3="9.876996584147e0" z3="-1.381178205387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888424123149e0" y3="8.930775385181e0" z3="-1.540278345796e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354644690440e1" y3="9.929012045903e0" z3="-1.435118299270e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131573809369e0" y3="8.811170955784e0" z3="-1.515760382578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043030315972e1" y3="8.804842638716e0" z3="-1.488141637522e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782832247838e1" y3="6.720617021549e0" z3="-1.340335721608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.834488160883e0" y3="2.572760493235e0" z3="-1.478200768977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491928942020e0" y3="2.605486392991e0" z3="-1.433397076057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403646756055e1" y3="2.600085144032e0" z3="-1.350015759832e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300642397320e0" y3="1.468951431156e0" z3="-1.398702852754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.714734633601e0" y3="1.508316598543e0" z3="-1.386074587495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660086068628e1" y3="3.087949031624e-1" z3="-1.521487349047e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0156,-.0225,.0597;-1.1878,.6849,-.0181;-1.1647,2.1262,-.2772;.0298,2.8834,.0662;2.5196,-.0093,.1119;1.2727,.6812,-.1815;1.2781,2.1857,-.1152;2.5125,2.8661,.2095;4.9538,.0147,.108;3.7122,.7171,.0785;3.6868,2.1391,.0954;4.9055,2.8868,-.1194;7.3751,-.0179,.009;6.1822,.6894,-.0316;6.2034,2.1392,-.2658;7.401,2.8752,.0835;9.8791,-.0188,.1148;8.6401,.6839,-.1926;8.6512,2.1826,-.0729;9.8672,2.8578,.3247;12.2994,-.0109,.2128;11.0641,.7021,.2037;11.0663,2.1436,.2979;12.2749,2.8676,.3054;14.719,.0099,.0005;13.5151,.6895,.1107;13.4826,2.1448,-.0779;14.7552,2.8977,-.0873;17.2442,-.024,-.2571;15.944,.7401,-.3044;15.9979,2.1602,-.0107;17.1918,2.8254,.0936;19.6984,.0147,.0737;18.4668,.7313,-.0209;18.4227,2.1056,.0112;19.6465,2.86,-.187;.0131,4.2461,.2701;-1.2345,4.9559,.2829;-1.2298,6.3846,.3678;-.0031,7.0913,.3866;2.493,4.275,.3669;1.2518,4.9783,.3866;1.2383,6.3755,.4105;2.4694,7.1122,.3331;4.9351,4.292,.252;3.7137,4.9857,.3884;3.7256,6.4062,.3106;4.9222,7.0783,.0793;7.3869,4.244,.2622;6.1501,4.9705,.2682;6.1619,6.392,.1738;7.3867,7.0599,.0622;9.8473,4.2619,.4547;8.6166,4.9631,.375;8.6096,6.368,.2496;9.8475,7.0614,.1863;12.2935,4.2632,.4277;11.0731,4.9788,.5023;11.0534,6.3967,.3835;12.2993,7.1215,.3286;14.7533,4.308,.2681;13.5374,4.9925,.4023;13.5348,6.403,.4283;14.7676,7.1004,.3467;17.2174,4.2621,.1638;15.9834,4.9884,.2378;15.9726,6.3888,.2454;17.1765,7.117,-.1006;19.6713,4.2689,.1665;18.4305,4.937,.1714;18.4716,6.3687,-.083;19.6862,7.1022,.2187;-.031,8.4882,.2407;-1.2276,9.2147,.2435;-1.2295,10.6491,.2135;-.0178,11.375,.0972;2.4447,8.4813,.1682;1.2055,9.1803,-.0668;1.2332,10.6621,-.1596;2.4946,11.362,.1301;4.8986,8.4793,-.3303;3.6394,9.2281,-.1955;3.6896,10.6621,.1043;4.9181,11.3431,.247;7.4144,8.4927,-.2242;6.1549,9.2563,-.3348;6.1541,10.657,.101;7.3654,11.3264,.2586;9.8348,8.4781,-.1823;8.6211,9.2347,.0641;8.6118,10.6022,.19;9.8574,11.3186,.2362;12.3205,8.4665,.0288;11.1117,9.2214,-.2754;11.0837,10.6536,.0467;12.287,11.3517,.1271;14.794,8.5014,.1273;13.5624,9.1474,-.2167;13.5382,10.6963,-.2165;14.778,11.3797,.0628;17.2155,8.5499,.1437;15.987,9.2359,.1174;15.9891,10.6652,.0698;17.2275,11.3374,.1287;19.6635,8.5066,.2366;18.4279,9.2251,.2175;18.4331,10.6499,.2509;19.6729,11.358,.263;-.0016,12.7528,.0663;-1.2024,13.494,.1743;-1.2198,14.8949,.0488;-.0095,15.6132,-.3412;2.4976,12.7553,.2003;1.2667,13.437,-.1865;1.285,14.9024,-.3305;2.4974,15.6186,.065;4.9187,12.7576,.3953;3.6965,13.4696,.3146;3.6901,14.9038,.2567;4.9218,15.6053,.2963;7.3774,12.7486,.3954;6.1539,13.4655,.4215;6.1583,14.8811,.337;7.3829,15.5532,.1789;9.8512,12.7297,.3119;8.6037,13.4519,.3317;8.5864,14.85,.1844;9.8145,15.5668,-.1866;12.2978,12.7464,.323;11.0691,13.4209,.2904;11.0928,14.8268,-.0781;12.3318,15.5655,.0517;14.7336,12.7786,.2036;13.5323,13.4702,.2941;13.5249,14.9038,.2231;14.7733,15.6338,.2524;17.2533,12.7763,-.0842;15.9627,13.5232,-.0301;15.9966,14.9456,.2676;17.2221,15.6203,.2954;19.6829,12.7816,.2642;18.4798,13.5013,.207;18.4645,14.8985,.2516;19.692,15.6062,.1916;.0074,17.085,-.1869;-1.2271,17.7582,.1949;-1.2123,19.1658,.2592;.0256,19.8601,.1924;2.4816,17.0219,.1525;1.2745,17.7627,.0734;1.2697,19.143,.1875;2.5081,19.8566,.2317;4.9072,17.0038,.2141;3.7098,17.7258,.2559;3.7221,19.1501,.2427;4.9493,19.8688,.1853;7.4039,16.9763,-.1801;6.1242,17.7268,-.114;6.1633,19.1673,.107;7.3835,19.8447,.0903;9.8475,17.0271,-.022;8.6421,17.7307,.0132;8.6301,19.1267,.0771;9.8593,19.8302,.1412;12.2966,16.9833,-.2769;11.0556,17.7167,-.0302;11.0801,19.1184,.0994;12.3104,19.8465,.1238;14.7924,17.0269,.163;13.5789,17.7427,-.2092;13.5391,19.1764,.0367;14.7512,19.8721,.0458;17.2297,17.0348,.3306;16.0019,17.7384,.2431;16.0023,19.1564,.1012;17.2162,19.8302,.0817;19.6882,17.0406,.2444;18.4587,17.7448,.3247;18.449,19.1538,.2475;19.6758,19.8739,.2216;-.1129,16.4576,-1.5134;6.6965,17.307,-1.4058;13.0027,17.3521,-1.4945;1.4016,14.0591,-1.5068;10.4481,15.062,-1.3934;16.5993,13.209,-1.3099;1.2209,9.877,-1.3812;6.8884,8.9308,-1.5403;13.5464,9.929,-1.4351;4.1316,8.8112,-1.5158;10.4303,8.8048,-1.4881;17.8283,6.7206,-1.3403;-1.8345,2.5728,-1.4782;5.4919,2.6055,-1.4334;14.0365,2.6001,-1.35;1.3006,1.469,-1.3987;8.7147,1.5083,-1.3861;16.6009,.3088,-1.5215;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="113">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.556578445005e-2" y3="-2.252733640633e-2" z3="5.968312009564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187776589807e0" y3="6.849218153847e-1" z3="-1.811335334324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.164652562416e0" y3="2.126234050931e0" z3="-2.771696737086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.975998928891e-2" y3="2.883434032626e0" z3="6.623413828808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519574438223e0" y3="-9.258991129946e-3" z3="1.119295546718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272744076625e0" y3="6.811904614318e-1" z3="-1.815021141673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278091745778e0" y3="2.185656211931e0" z3="-1.152316790241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.512503678510e0" y3="2.866128414308e0" z3="2.094526558559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953752702516e0" y3="1.469052753179e-2" z3="1.080142197984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712206863265e0" y3="7.170660945839e-1" z3="7.854253653132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686813291668e0" y3="2.139118208789e0" z3="9.540144648908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905455859304e0" y3="2.886756701617e0" z3="-1.193503432911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375078228789e0" y3="-1.793453521799e-2" z3="9.001683306887e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182214990078e0" y3="6.893723802168e-1" z3="-3.158200195423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203402178849e0" y3="2.139219570402e0" z3="-2.657947687124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400998143433e0" y3="2.875159689549e0" z3="8.352901107554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879122370037e0" y3="-1.881461568780e-2" z3="1.147513085157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640082376610e0" y3="6.838600536311e-1" z3="-1.925985985783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651195656759e0" y3="2.182586127544e0" z3="-7.287277413291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867152126720e0" y3="2.857785796556e0" z3="3.246736946694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229943565143e1" y3="-1.086506838933e-2" z3="2.127793944518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106411691458e1" y3="7.021456713256e-1" z3="2.036790736962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106626905709e1" y3="2.143552735221e0" z3="2.978859234279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227490378283e1" y3="2.867625508670e0" z3="3.054006520370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471899346169e1" y3="9.877732792729e-3" z3="4.825833555331e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351513434369e1" y3="6.895317679664e-1" z3="1.106530872454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348263201304e1" y3="2.144758374117e0" z3="-7.786241642996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475522560261e1" y3="2.897731417795e0" z3="-8.731473047041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724423692722e1" y3="-2.397181292472e-2" z3="-2.570863495483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594398236914e1" y3="7.401298923963e-1" z3="-3.044119870312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599785221597e1" y3="2.160170602280e0" z3="-1.065148476624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719181726198e1" y3="2.825388384970e0" z3="9.358231204663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969839432830e1" y3="1.467378727242e-2" z3="7.373135218924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846680229131e1" y3="7.312843883878e-1" z3="-2.086308937470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842272866385e1" y3="2.105628640210e0" z3="1.123948605709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964652213249e1" y3="2.859952392727e0" z3="-1.869912635021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.305158940655e-2" y3="4.246082037997e0" z3="2.701233857691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234503655783e0" y3="4.955931727258e0" z3="2.828783742661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229784978773e0" y3="6.384587609594e0" z3="3.677827397027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.064582870432e-3" y3="7.091348102061e0" z3="3.865644607547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493007933552e0" y3="4.274975704593e0" z3="3.668666581524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251768947288e0" y3="4.978259453538e0" z3="3.865657450050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238289983225e0" y3="6.375530814708e0" z3="4.105291805747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469438761028e0" y3="7.112219853917e0" z3="3.331141897267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935140165647e0" y3="4.291975708697e0" z3="2.519897372435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713689410713e0" y3="4.985659167370e0" z3="3.884138620103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725600017644e0" y3="6.406199078669e0" z3="3.106349643246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922234144286e0" y3="7.078290646007e0" z3="7.926452000703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386912451868e0" y3="4.244037330410e0" z3="2.621841065067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150092856884e0" y3="4.970459386850e0" z3="2.681837210631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161914973341e0" y3="6.391970057086e0" z3="1.737603436989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386736780088e0" y3="7.059928698937e0" z3="6.222050181629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847349436276e0" y3="4.261908208544e0" z3="4.546583144390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616562421215e0" y3="4.963142216176e0" z3="3.750285632121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609617738295e0" y3="6.368040349048e0" z3="2.496376884831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847486689288e0" y3="7.061372946681e0" z3="1.862613046740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229350989722e1" y3="4.263226029174e0" z3="4.276892684655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107308607474e1" y3="4.978775344151e0" z3="5.023128834189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105335509301e1" y3="6.396672108505e0" z3="3.835236835049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229932772250e1" y3="7.121476885172e0" z3="3.286388310407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475328008720e1" y3="4.308000591426e0" z3="2.681461270806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353743168448e1" y3="4.992526996001e0" z3="4.022521554102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353479254586e1" y3="6.403044050698e0" z3="4.283279320429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476756001474e1" y3="7.100440778290e0" z3="3.467126251438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721740425285e1" y3="4.262123275196e0" z3="1.637601120653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598338197057e1" y3="4.988386965867e0" z3="2.378355332661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597263668259e1" y3="6.388797666277e0" z3="2.453599521708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717646579198e1" y3="7.117049864946e0" z3="-1.006229022731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967127816844e1" y3="4.268912308091e0" z3="1.665151502992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843048498865e1" y3="4.937025488258e0" z3="1.714082595756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847155960956e1" y3="6.368678133485e0" z3="-8.295670359095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968622966781e1" y3="7.102180038361e0" z3="2.187053982493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.098571549751e-2" y3="8.488193378983e0" z3="2.407003021257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227609024609e0" y3="9.214667723484e0" z3="2.434580934910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229458516460e0" y3="1.064913854554e1" z3="2.135497852637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.782902334749e-2" y3="1.137495484151e1" z3="9.723980886991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444720455148e0" y3="8.481277975637e0" z3="1.682051617785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.205545428328e0" y3="9.180340139070e0" z3="-6.683580415052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233155890088e0" y3="1.066208559223e1" z3="-1.595652368253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494576212151e0" y3="1.136198833697e1" z3="1.300696511965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898647308147e0" y3="8.479311401436e0" z3="-3.303256048048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.639362336626e0" y3="9.228057990408e0" z3="-1.954910642125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689639522326e0" y3="1.066208428813e1" z3="1.042774078715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918095564020e0" y3="1.134309355054e1" z3="2.469936910955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414362756904e0" y3="8.492702282623e0" z3="-2.241798269376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154923546066e0" y3="9.256264673401e0" z3="-3.347818942501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154108686522e0" y3="1.065701307776e1" z3="1.009792054792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.365372090475e0" y3="1.132636542710e1" z3="2.586346268855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834772223456e0" y3="8.478146736067e0" z3="-1.822514878521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621114810400e0" y3="9.234726870869e0" z3="6.405215135631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611782838339e0" y3="1.060223947127e1" z3="1.899967300692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857433966831e0" y3="1.131860234525e1" z3="2.362400486195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232050937024e1" y3="8.466462446408e0" z3="2.882664490080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111165240240e1" y3="9.221433370729e0" z3="-2.753557445777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108370568704e1" y3="1.065360052672e1" z3="4.674844798717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228700786440e1" y3="1.135170806345e1" z3="1.270707801939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479395147979e1" y3="8.501381263899e0" z3="1.273374189958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356240401659e1" y3="9.147352357836e0" z3="-2.166872856779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353820508831e1" y3="1.069633564911e1" z3="-2.164782371733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477801544612e1" y3="1.137967460034e1" z3="6.277236193742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721551703866e1" y3="8.549868617530e0" z3="1.436908123304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598704920310e1" y3="9.235858643279e0" z3="1.174422230627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598906022703e1" y3="1.066524154964e1" z3="6.983909808362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722753552099e1" y3="1.133742986205e1" z3="1.286605650345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966348058109e1" y3="8.506567553381e0" z3="2.365985250603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842787994900e1" y3="9.225080174636e0" z3="2.174812258527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843307149567e1" y3="1.064994621779e1" z3="2.508686157826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967287659964e1" y3="1.135798897234e1" z3="2.630193053374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.610600646812e-3" y3="1.275282535684e1" z3="6.626049952890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202402080309e0" y3="1.349401311434e1" z3="1.743120209292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219784196174e0" y3="1.489485840241e1" z3="4.875181573433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.471064577792e-3" y3="1.561324668583e1" z3="-3.412086788699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497628892291e0" y3="1.275526145195e1" z3="2.003042125063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266714751362e0" y3="1.343702380553e1" z3="-1.865382994472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284977203934e0" y3="1.490241193189e1" z3="-3.304624534178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497357462616e0" y3="1.561857396947e1" z3="6.500024051233e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918719862727e0" y3="1.275761880823e1" z3="3.952896311770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.696498537417e0" y3="1.346955452304e1" z3="3.145600484203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690061553458e0" y3="1.490381099552e1" z3="2.566935146379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921835601264e0" y3="1.560532726873e1" z3="2.963261160455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377438736334e0" y3="1.274857115113e1" z3="3.954486776895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153881391114e0" y3="1.346550308702e1" z3="4.215404238022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158281415362e0" y3="1.488112269946e1" z3="3.370078552593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382923353306e0" y3="1.555320628093e1" z3="1.789447581972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851229249029e0" y3="1.272973744792e1" z3="3.119322155274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603730721270e0" y3="1.345185642892e1" z3="3.316819814432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586367576066e0" y3="1.485000957625e1" z3="1.844369880347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.814542948792e0" y3="1.556676940625e1" z3="-1.865695824142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229782800956e1" y3="1.274636283792e1" z3="3.229650067998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106911272701e1" y3="1.342094183164e1" z3="2.904147124372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109280567364e1" y3="1.482684000854e1" z3="-7.813563507678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233184534453e1" y3="1.556550446684e1" z3="5.170025034712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473361669751e1" y3="1.277855526182e1" z3="2.036280423623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353228473762e1" y3="1.347020601281e1" z3="2.941017814053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352493122139e1" y3="1.490376002712e1" z3="2.230524547518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477330789592e1" y3="1.563378813269e1" z3="2.523926308566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725328914744e1" y3="1.277631572949e1" z3="-8.417278754627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596267070184e1" y3="1.352315114271e1" z3="-3.007172108640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599656825957e1" y3="1.494557188522e1" z3="2.676081582677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722205466945e1" y3="1.562032862222e1" z3="2.953795396847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968290808273e1" y3="1.278159243672e1" z3="2.642214054019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847975305894e1" y3="1.350133721828e1" z3="2.069940186278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846446841106e1" y3="1.489846321557e1" z3="2.515860251357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969200358533e1" y3="1.560615731287e1" z3="1.916485292209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379620611578e-3" y3="1.708499806040e1" z3="-1.869062952717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227110614406e0" y3="1.775823546030e1" z3="1.949461136048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212348673135e0" y3="1.916581507180e1" z3="2.591796990095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.560604318950e-2" y3="1.986008050564e1" z3="1.924474038472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481648815834e0" y3="1.702193918043e1" z3="1.525132370847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274524821584e0" y3="1.776269672371e1" z3="7.344111461390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269716035545e0" y3="1.914302466769e1" z3="1.874845481149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508088003907e0" y3="1.985655476919e1" z3="2.316991587371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907239394530e0" y3="1.700377387584e1" z3="2.140656231573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709836028973e0" y3="1.772578679942e1" z3="2.558764618915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722108158920e0" y3="1.915014673087e1" z3="2.426733094306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949340433911e0" y3="1.986880100405e1" z3="1.853184414408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403925546062e0" y3="1.697626744028e1" z3="-1.801369126892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124232758780e0" y3="1.772682019039e1" z3="-1.140226465845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163304436817e0" y3="1.916727256017e1" z3="1.070015551102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383479969481e0" y3="1.984474227853e1" z3="9.030107031259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847493296601e0" y3="1.702711631012e1" z3="-2.197093164108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642107045816e0" y3="1.773065653611e1" z3="1.321312210623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630058605045e0" y3="1.912672650428e1" z3="7.713428258433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859289492346e0" y3="1.983024492893e1" z3="1.411658690030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229658729627e1" y3="1.698332157139e1" z3="-2.768970976411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105555665416e1" y3="1.771666870758e1" z3="-3.018836877705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108010237271e1" y3="1.911841287589e1" z3="9.938610057241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231040370344e1" y3="1.984654173486e1" z3="1.237974150515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479235117475e1" y3="1.702686485146e1" z3="1.629575869465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357887306644e1" y3="1.774266625257e1" z3="-2.091736442896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353913619897e1" y3="1.917642810250e1" z3="3.667975163092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475117763843e1" y3="1.987208744444e1" z3="4.577072752830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722967583026e1" y3="1.703482703774e1" z3="3.306234931836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600190393768e1" y3="1.773843890054e1" z3="2.431047729877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600228172760e1" y3="1.915643785119e1" z3="1.012010257968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721616706911e1" y3="1.983021700525e1" z3="8.167232908063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968818244985e1" y3="1.704055859027e1" z3="2.443639198375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845866256491e1" y3="1.774480221582e1" z3="3.247329454216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844899147369e1" y3="1.915379436618e1" z3="2.474793587088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967582178800e1" y3="1.987386528078e1" z3="2.216200703752e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.128674998667e-1" y3="1.645761643754e1" z3="-1.513381617055e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.696541272597e0" y3="1.730704974367e1" z3="-1.405846236022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300268020703e1" y3="1.735214327059e1" z3="-1.494494182027e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401610160616e0" y3="1.405913141313e1" z3="-1.506771524259e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044809780842e1" y3="1.506202309987e1" z3="-1.393378224824e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659934239082e1" y3="1.320903544430e1" z3="-1.309926253962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.220894416232e0" y3="9.876996584147e0" z3="-1.381178205387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888424123149e0" y3="8.930775385181e0" z3="-1.540278345796e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354644690440e1" y3="9.929012045903e0" z3="-1.435118299270e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.131573809369e0" y3="8.811170955784e0" z3="-1.515760382578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043030315972e1" y3="8.804842638716e0" z3="-1.488141637522e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.782832247838e1" y3="6.720617021549e0" z3="-1.340335721608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.834488160883e0" y3="2.572760493235e0" z3="-1.478200768977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491928942020e0" y3="2.605486392991e0" z3="-1.433397076057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403646756055e1" y3="2.600085144032e0" z3="-1.350015759832e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300642397320e0" y3="1.468951431156e0" z3="-1.398702852754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.714734633601e0" y3="1.508316598543e0" z3="-1.386074587495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660086068628e1" y3="3.087949031624e-1" z3="-1.521487349047e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0156,-.0225,.0597;-1.1878,.6849,-.0181;-1.1647,2.1262,-.2772;.0298,2.8834,.0662;2.5196,-.0093,.1119;1.2727,.6812,-.1815;1.2781,2.1857,-.1152;2.5125,2.8661,.2095;4.9538,.0147,.108;3.7122,.7171,.0785;3.6868,2.1391,.0954;4.9055,2.8868,-.1194;7.3751,-.0179,.009;6.1822,.6894,-.0316;6.2034,2.1392,-.2658;7.401,2.8752,.0835;9.8791,-.0188,.1148;8.6401,.6839,-.1926;8.6512,2.1826,-.0729;9.8672,2.8578,.3247;12.2994,-.0109,.2128;11.0641,.7021,.2037;11.0663,2.1436,.2979;12.2749,2.8676,.3054;14.719,.0099,.0005;13.5151,.6895,.1107;13.4826,2.1448,-.0779;14.7552,2.8977,-.0873;17.2442,-.024,-.2571;15.944,.7401,-.3044;15.9979,2.1602,-.0107;17.1918,2.8254,.0936;19.6984,.0147,.0737;18.4668,.7313,-.0209;18.4227,2.1056,.0112;19.6465,2.86,-.187;.0131,4.2461,.2701;-1.2345,4.9559,.2829;-1.2298,6.3846,.3678;-.0031,7.0913,.3866;2.493,4.275,.3669;1.2518,4.9783,.3866;1.2383,6.3755,.4105;2.4694,7.1122,.3331;4.9351,4.292,.252;3.7137,4.9857,.3884;3.7256,6.4062,.3106;4.9222,7.0783,.0793;7.3869,4.244,.2622;6.1501,4.9705,.2682;6.1619,6.392,.1738;7.3867,7.0599,.0622;9.8473,4.2619,.4547;8.6166,4.9631,.375;8.6096,6.368,.2496;9.8475,7.0614,.1863;12.2935,4.2632,.4277;11.0731,4.9788,.5023;11.0534,6.3967,.3835;12.2993,7.1215,.3286;14.7533,4.308,.2681;13.5374,4.9925,.4023;13.5348,6.403,.4283;14.7676,7.1004,.3467;17.2174,4.2621,.1638;15.9834,4.9884,.2378;15.9726,6.3888,.2454;17.1765,7.117,-.1006;19.6713,4.2689,.1665;18.4305,4.937,.1714;18.4716,6.3687,-.083;19.6862,7.1022,.2187;-.031,8.4882,.2407;-1.2276,9.2147,.2435;-1.2295,10.6491,.2135;-.0178,11.375,.0972;2.4447,8.4813,.1682;1.2055,9.1803,-.0668;1.2332,10.6621,-.1596;2.4946,11.362,.1301;4.8986,8.4793,-.3303;3.6394,9.2281,-.1955;3.6896,10.6621,.1043;4.9181,11.3431,.247;7.4144,8.4927,-.2242;6.1549,9.2563,-.3348;6.1541,10.657,.101;7.3654,11.3264,.2586;9.8348,8.4781,-.1823;8.6211,9.2347,.0641;8.6118,10.6022,.19;9.8574,11.3186,.2362;12.3205,8.4665,.0288;11.1117,9.2214,-.2754;11.0837,10.6536,.0467;12.287,11.3517,.1271;14.794,8.5014,.1273;13.5624,9.1474,-.2167;13.5382,10.6963,-.2165;14.778,11.3797,.0628;17.2155,8.5499,.1437;15.987,9.2359,.1174;15.9891,10.6652,.0698;17.2275,11.3374,.1287;19.6635,8.5066,.2366;18.4279,9.2251,.2175;18.4331,10.6499,.2509;19.6729,11.358,.263;-.0016,12.7528,.0663;-1.2024,13.494,.1743;-1.2198,14.8949,.0488;-.0095,15.6132,-.3412;2.4976,12.7553,.2003;1.2667,13.437,-.1865;1.285,14.9024,-.3305;2.4974,15.6186,.065;4.9187,12.7576,.3953;3.6965,13.4696,.3146;3.6901,14.9038,.2567;4.9218,15.6053,.2963;7.3774,12.7486,.3954;6.1539,13.4655,.4215;6.1583,14.8811,.337;7.3829,15.5532,.1789;9.8512,12.7297,.3119;8.6037,13.4519,.3317;8.5864,14.85,.1844;9.8145,15.5668,-.1866;12.2978,12.7464,.323;11.0691,13.4209,.2904;11.0928,14.8268,-.0781;12.3318,15.5655,.0517;14.7336,12.7786,.2036;13.5323,13.4702,.2941;13.5249,14.9038,.2231;14.7733,15.6338,.2524;17.2533,12.7763,-.0842;15.9627,13.5232,-.0301;15.9966,14.9456,.2676;17.2221,15.6203,.2954;19.6829,12.7816,.2642;18.4798,13.5013,.207;18.4645,14.8985,.2516;19.692,15.6062,.1916;.0074,17.085,-.1869;-1.2271,17.7582,.1949;-1.2123,19.1658,.2592;.0256,19.8601,.1924;2.4816,17.0219,.1525;1.2745,17.7627,.0734;1.2697,19.143,.1875;2.5081,19.8566,.2317;4.9072,17.0038,.2141;3.7098,17.7258,.2559;3.7221,19.1501,.2427;4.9493,19.8688,.1853;7.4039,16.9763,-.1801;6.1242,17.7268,-.114;6.1633,19.1673,.107;7.3835,19.8447,.0903;9.8475,17.0271,-.022;8.6421,17.7307,.0132;8.6301,19.1267,.0771;9.8593,19.8302,.1412;12.2966,16.9833,-.2769;11.0556,17.7167,-.0302;11.0801,19.1184,.0994;12.3104,19.8465,.1238;14.7924,17.0269,.163;13.5789,17.7427,-.2092;13.5391,19.1764,.0367;14.7512,19.8721,.0458;17.2297,17.0348,.3306;16.0019,17.7384,.2431;16.0023,19.1564,.1012;17.2162,19.8302,.0817;19.6882,17.0406,.2444;18.4587,17.7448,.3247;18.449,19.1538,.2475;19.6758,19.8739,.2216;-.1129,16.4576,-1.5134;6.6965,17.307,-1.4058;13.0027,17.3521,-1.4945;1.4016,14.0591,-1.5068;10.4481,15.062,-1.3934;16.5993,13.209,-1.3099;1.2209,9.877,-1.3812;6.8884,8.9308,-1.5403;13.5464,9.929,-1.4351;4.1316,8.8112,-1.5158;10.4303,8.8048,-1.4881;17.8283,6.7206,-1.3403;-1.8345,2.5728,-1.4782;5.4919,2.6055,-1.4334;14.0365,2.6001,-1.35;1.3006,1.469,-1.3987;8.7147,1.5083,-1.3861;16.6009,.3088,-1.5215;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4747506</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5495027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0189788</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6132859</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4259401</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0894575</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4638144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5074283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0347020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4658576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4697501</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0362566</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4633402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4544696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4627069</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4554548</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4625857</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4572517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314139</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4626067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4589473</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311631</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4625398</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4601833</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311392</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4625082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4610521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312066</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.461464</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.230092767613e-2 -6.807318184308e-2 8.279810583852e-3 -6.598512929768e-3 3.047717373732e-2 -3.796360278178e-2 1.274784129248e-2 -7.088649382280e-3 7.966741397400e-3 3.491555959769e-2 3.470646510892e-2 -5.983001617130e-3 -9.577197414558e-2 1.144519540692e-2 -1.546849815630e-2 4.239113551317e-2 -4.921575236500e-3 -2.611101446914e-2 -3.604855850879e-2 -5.812131523073e-2 5.987601362993e-3 4.624221734844e-2 -5.740936088395e-2 -1.006859904121e-3 -9.671728753859e-3 -3.681086868858e-2 -7.836369744125e-2 2.401089983108e-2 3.214147193284e-2 -7.393147578613e-4 -2.081799025724e-2 4.953929380492e-2 -2.876258867365e-3 -6.555048263844e-3 9.450709587953e-3 -3.898554387085e-2 7.792949718527e-2 -9.437876988923e-3 -4.349441252368e-3 -8.641728793893e-2 1.172658585404e-2 -2.118954088448e-2 -2.674608319030e-2 -3.126405908420e-2 -1.628949141738e-2 -6.484025006452e-2 1.345054495546e-2 -1.416785601097e-3 -9.705979900043e-4 1.534601993185e-2 
3.147940681427e-2 8.715672416681e-3 -7.055863950597e-3 -7.914665869560e-2 -1.771361962814e-2 3.898132492942e-2 -1.432804398328e-2 3.930884169993e-2 2.600257105847e-2 -1.508871427459e-2 -9.008033040767e-3 7.260898089517e-3 -1.143834661865e-2 7.298716554043e-3 -4.399972575960e-2 1.513670137434e-2 1.685664133916e-2 6.621490541804e-3 1.695393479071e-2 -7.764967510080e-2 -2.269665487280e-2 7.328508761329e-2 -6.339093821598e-2 2.052538758228e-2 -8.022692500372e-3 -2.444632251347e-2 7.479930525890e-2 2.320396492430e-2 -5.734467925687e-2 -2.359969696374e-2 1.880775822148e-2 2.366564177352e-2 3.735676165906e-2 -7.283162851690e-5 -3.338988778353e-2 6.258941242473e-2 -4.660335584959e-2 1.312528153147e-1 -5.909350034300e-2 -6.123105276316e-2 -1.249762564765e-1 1.414411497901e-2 -3.212932295945e-3 1.098101190854e-1 1.196890532595e-1 -4.844843214572e-2 -1.451515302369e-1 1.222772123493e-2 -1.183600472099e-2 6.523752784003e-2 -8.986947828094e-3 3.603582542745e-3 8.613329807107e-5 -6.050801341223e-2 -4.305712159938e-2 
2.648760605283e-2 4.401858540750e-2 4.993483456067e-3 4.935561265861e-3 -4.502220042096e-2 2.931002222167e-2 -3.320795231753e-2 6.028839426428e-2 1.697383937369e-2 -2.660129115923e-2 1.259866570653e-2 2.363971870312e-2 -2.067456829996e-2 7.384193232288e-2 3.742725222341e-2 -2.128832535824e-3 8.357567185042e-2 2.048387292191e-3 -2.100725747767e-3 4.547388501391e-2 1.854004097661e-2 -1.177107806416e-3 8.662683198605e-3 1.284304831280e-2 1.053312961537e-2 1.119677451154e-1 4.083155810507e-3 -4.679819109304e-2 2.788789500901e-2 -2.362031400190e-2 1.142479895263e-1 -4.994028313160e-2 1.881443846412e-3 -5.908165337709e-2 3.042670871150e-2 2.733779277550e-2 1.040605711514e-1 -8.236645806787e-2 1.900427250809e-2 -1.609966668030e-2 1.065756250944e-1 3.070508921064e-2 -9.503305469764e-3 -3.499595725580e-2 -3.566899320312e-2 1.619539814328e-2 1.717290642579e-3 -1.772691020037e-2 -3.827850307704e-2 1.648271131664e-2 2.208459202221e-2 4.448178098135e-2 4.551724269564e-2 1.726897586155e-2 -1.270565088703e-2 
-5.606580397978e-3 5.570193647572e-2 4.022079983694e-2 3.168449252954e-2 -4.199528449882e-2 -4.030808589671e-2 -1.552542319201e-2 2.191890013887e-2 -3.957657920610e-2 -3.479629304850e-3 2.937619958282e-2 -8.856133795140e-2 -1.088862421876e-1 3.009320021918e-2 4.512209149687e-2 5.464537584302e-4 9.310551911452e-3 2.550545871473e-2 -5.163289094690e-3 3.833748824112e-2 -4.732253401708e-2 -2.261868821169e-2 2.522965546255e-3 6.461596505871e-2 -5.570779720018e-2 -2.260032629300e-2 -9.774206326785e-3 -4.605706349715e-2 2.486222256573e-2 -2.569884718697e-2 -2.046174478181e-2 1.452732468898e-2 -4.305731738959e-2 8.018925979828e-3 -6.149099404482e-2 2.444455000269e-2 -3.541374712513e-2 1.883221003137e-2 -4.368166203780e-2 -4.668296586193e-2 2.074732873480e-2 1.569222662290e-2 1.377368084474e-1 4.228171015494e-2 1.508120170491e-2 -8.099683160902e-3 -1.524062593902e-2 5.072070799523e-2 -3.229288766544e-3 -2.103525097495e-2 1.716124931640e-2 -3.278769475864e-2 3.468438980124e-2 4.938389470054e-2 8.856082612125e-3 
3.486528335024e-2 9.251219082265e-2 -6.629275021771e-2 4.095891622797e-2 -6.583355034457e-2 2.898169989855e-2 7.486827668106e-3 6.966096497894e-3 2.859944784495e-2 -1.130834157981e-2 1.691626751082e-2 -4.489527525786e-2 -4.396300986670e-3 1.119676699426e-1 -1.407539093586e-1 -1.131281802220e-2 3.182751519977e-3 -2.977584164384e-2 7.428602164735e-2 -3.402854943897e-3 -3.252562786247e-2 -7.482383984741e-3 -9.417656202806e-2 1.522782614779e-2 -4.998012294234e-2 2.844803385299e-2 2.639526685551e-2 9.026310527944e-3 -3.732894662644e-2 2.374292472152e-2 -9.506022643270e-3 1.638616489538e-1 -9.215814135525e-2 -7.368926403302e-2 -6.133958250585e-4 3.934461159178e-2 -4.995870051666e-3 -4.569750574939e-2 -5.530251689719e-2 -2.483516863909e-2 7.519096443378e-2 3.133861445795e-2 -3.272358635804e-2 -3.766011040813e-2 -1.473982135258e-2 -6.071055878738e-3 -5.434382128147e-2 -3.428993341063e-2 2.354648230983e-2 -2.384497804749e-2 -1.008273124835e-1 6.720364927504e-2 4.514416484973e-2 -4.206831582770e-2 -7.093217839990e-3 
8.863819004247e-2 4.349282179964e-2 3.006411686831e-3 1.074320646808e-2 3.115706182222e-2 -6.515828989439e-2 3.364071510733e-3 -3.378211568803e-3 4.982488802071e-2 1.757510281881e-2 -2.657764416334e-2 -1.854296670470e-3 -7.984074534676e-3 3.280866461432e-2 -1.402049604163e-2 -3.032976666451e-2 2.888919042719e-2 -1.349743722570e-2 1.089412539966e-2 2.864678966177e-2 -3.179262876250e-2 -5.903044759114e-2 2.625514254739e-3 -2.392125919631e-2 3.048798041697e-2 -5.476417515280e-2 -2.593899475662e-2 -2.546276378186e-2 5.130730445533e-2 7.069437428926e-4 -5.434072065859e-2 3.063811444976e-3 -2.224687270681e-4 9.210311628125e-3 6.896089834905e-3 -5.360053813780e-2 4.614319466389e-2 -5.195727509712e-2 -4.359184123863e-2 -2.665126586893e-2 -7.354105059807e-3 1.924135978884e-2 -6.230526552298e-2 -3.732266350085e-2 3.403870767900e-2 3.464398446335e-2 -1.076542546880e-2 2.981031280683e-2 -1.072579583108e-1 -5.502336484689e-2 -1.104545913517e-3 8.074849638536e-2 2.038135001319e-2 -9.914565380823e-4 -8.336900563094e-3 
9.061528629233e-2 -1.532018417267e-2 -3.309654525081e-2 -1.181399158882e-1 -1.327253626857e-2 -2.188860803275e-2 3.254144819436e-2 -1.663669004575e-2 -3.546610152867e-2 1.990543320908e-2 -3.867083751806e-2 1.657436456771e-4 8.082946473701e-2 -1.692239151587e-2 -1.085099089811e-2 -7.489390717729e-2 3.192473842577e-2 7.005988689993e-2 -4.219969034627e-2 6.753475735369e-3 -2.086533371946e-2 1.918525033216e-2 -1.687389156085e-2 -1.536797716880e-3 1.729025618174e-3 -7.853282938880e-3 -3.837073581104e-2 -3.696988601736e-2 1.290860726185e-3 1.265603166806e-2 6.254830703699e-3 1.336181751483e-2 -8.201127665388e-2 -6.235841870932e-3 -9.976163847008e-3 2.152289548172e-2 4.282507094357e-2 1.916370489186e-2 1.281126726604e-2 -2.242646563732e-2 -1.280021135159e-2 6.023446621808e-2 2.198154095072e-2 -1.012872607042e-2 -3.929587114206e-2 1.817601823482e-3 1.018278076457e-2 -4.351082896139e-2 3.109300433014e-2 -3.456925647034e-2 4.317979578999e-2 -1.106829884103e-2 1.535336633523e-3 1.344321588781e-2 -1.410298188436e-2 
3.322800598164e-2 -1.081114190184e-1 -2.849504535172e-2 -2.794202146335e-2 4.753913680426e-3 -3.453872570504e-2 1.605082549118e-2 -3.582019710589e-2 -8.346755670753e-3 4.795579915698e-2 8.992323477347e-2 -4.721219474568e-2 -2.997998192632e-3 1.659337793517e-1 -9.681141501715e-4 -4.047882182650e-3 1.589414948956e-2 7.333684525500e-3 -1.500179260566e-2 -4.288389576430e-2 7.207040254487e-2 4.126301619569e-2 -8.865820812738e-2 2.254441129346e-2 -2.184909673670e-2 -3.094292491971e-2 -3.259688026071e-2 4.123080200944e-2 1.338541374023e-2 -5.924303416942e-3 2.830952219311e-2 1.068334584313e-1 2.825304058338e-2 -4.025310461604e-2 3.088417335932e-2 -3.480307903995e-2 1.230855434980e-2 -1.559217741813e-3 -2.139601349399e-2 2.930487130826e-2 1.875477117061e-2 5.522686663142e-2 1.178139796777e-2 -1.840421553199e-3 1.102622480607e-2 3.117113847617e-2 -2.321465883859e-2 1.058600114651e-2 4.331755452179e-3 1.559080977289e-2 -2.523566645924e-2 1.320990263288e-2 -4.687242763900e-4 1.293827090335e-1 3.661419350055e-2 
1.000069795705e-2 -5.195494110860e-2 2.180458209146e-2 7.786052618857e-3 -4.011240728007e-2 6.425163272886e-3 -6.048163670840e-3 7.859850644454e-2 2.250467122691e-2 -3.625156968351e-2 4.963832322800e-2 2.011175827732e-2 -6.979038054927e-2 -3.745336464891e-2 7.533398336630e-3 -4.585013030161e-2 -3.980391611619e-2 3.089576222378e-2 -1.705271290218e-2 1.259880628928e-2 -1.936020450701e-2 8.921753758601e-2 -7.857216730499e-2 1.499521222294e-2 -2.693090380157e-2 3.770688440526e-3 5.747248889596e-2 -2.730475414472e-2 2.360284710156e-2 4.687720194037e-2 -1.676815656266e-2 2.633111862059e-2 1.488372326991e-2 -5.141481678430e-2 -3.881455708539e-2 2.677112782757e-2 5.434179156453e-2 8.137048965142e-2 -1.780169500412e-2 5.206728502217e-2 -7.813188981087e-2 8.566051197766e-3 -3.142141799139e-2 2.792459265908e-2 -1.904746447939e-2 1.338019471446e-3 -8.971713794981e-4 2.777900562379e-2 -3.623125012356e-2 -3.342016034330e-2 4.466234421319e-2 3.348162663218e-2 8.704446609437e-3 1.954426463246e-3 -4.020208489537e-2 
5.722631342953e-2 -5.719566731363e-2 -3.851218027714e-3 2.613129596218e-2 1.634641442659e-2 1.179406932099e-1 1.340320929036e-2 -2.217843203398e-2 -3.422538511872e-2 1.073941384595e-2 -1.116335103008e-2 -4.100475646285e-2 -6.982131756490e-3 7.471979368402e-3 1.731655858789e-2 8.839059693652e-2 -1.385046787410e-2 2.167720820442e-2 -4.349877276173e-2 4.252664592075e-2 8.747730019821e-2 2.516964994258e-2 1.876425716067e-2 7.522213759014e-2 -7.129023367271e-2 1.403410725036e-2 -4.756438237234e-2 3.437719823324e-2 2.596861123977e-2 -6.474433258943e-3 -4.137190814783e-2 3.648218792048e-2 1.569588844448e-2 -4.301400012566e-3 9.428031207429e-3 -4.983102543302e-2 3.241329751916e-2 -2.896050390248e-2 1.033676311144e-1 2.909136729830e-2 4.339033786461e-2 -8.451433208827e-2 -3.268612793038e-2 4.702317766940e-2 -6.592854619585e-3 4.015031158864e-2 2.490359710942e-2 5.554429906818e-2 2.191046184669e-2 -1.972557502519e-2 9.043514407028e-3 -9.851436142298e-3 1.581325411557e-2 -3.261172848986e-2 2.324523597265e-2 
3.278121729733e-2 1.399725968979e-2 -2.122482398513e-2 -9.256485960367e-2 5.430480721179e-4 3.072085520258e-2 -9.699018032702e-2 -2.756799907736e-2 1.209706412236e-1 -2.140090175495e-2 -8.074074655209e-2 -7.266075211940e-2 -2.998701835642e-2 -4.775634605095e-3 -3.825290061407e-2 2.114576083786e-2 -1.949328061242e-2 -4.178014564039e-2 9.002096395441e-3 -3.937108852170e-2 7.396016121705e-3 -4.331018289928e-2 -4.468341564776e-2 -1.269337460465e-2 -3.434643476362e-2 5.256347478337e-3 -3.599031843928e-2 -3.551804456384e-2 -2.287987627359e-2 1.611095869521e-2 -1.424462743641e-2 5.702665353102e-3 1.641252930982e-2 -4.172683633646e-2 4.281044921387e-2 -2.714824028473e-3 9.266486742030e-3 -1.408186283832e-4 -2.257819745413e-2 -1.300475410689e-2 4.988661650036e-3 -5.157494311673e-3 -2.043618190683e-2 3.499856175696e-2 -6.974180802407e-2 2.929677233296e-2 3.473930158953e-2 -6.912068794195e-3 -8.167965913302e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.154959053026e-2 -7.428636862237e-3 8.010483838351e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.659337793517e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.345114824094e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.659337793517e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018342436860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931697652184e-1 5.098250638443e-1 4.615366956699e-1 7.588653483956e-1 4.547727443928e-1 5.055159123254e-1 1.813104680533e-1 4.892693968023e-1 4.937896945713e-2 3.317726692095e-2 4.898442248609e-3 3.075704104111e-2 4.586532249070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019725406448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977420732168e-1 5.065268685925e-1 4.661908658692e-1 7.595729539179e-1 4.545985193716e-1 4.763815354858e-1 1.842876852791e-1 5.119858252807e-1 4.608282120730e-2 2.669019006418e-2 5.260805166316e-3 3.538843651086e-2 4.901682648618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989812529011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869540676803e-1 5.871898104212e-1 3.905437763585e-1 5.848291363490e-1 3.938437905223e-1 5.411909706754e-1 3.031022120250e-1 5.125096702128e-1 5.052644279390e-2 6.354552340897e-2 6.049750874867e-2 5.892930835149e-2 5.615031146319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034330007544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131033042113e-1 5.000533765851e-1 4.633583800091e-1 7.631858421841e-1 4.866653622113e-1 5.022392074890e-1 1.858337389665e-1 4.603420200199e-1 4.879683895129e-2 3.004519781834e-2 1.001959545528e-2 2.550075537838e-2 4.518638826458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013130830039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937867671735e-1 5.099099439383e-1 4.516314443611e-1 7.613542397252e-1 4.592839593829e-1 5.071200098200e-1 1.829249921385e-1 4.863843837320e-1 4.794354510939e-2 3.211943506669e-2 5.243917322851e-3 2.877389772965e-2 4.665429453869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992641026204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970703751227e-1 5.833661115078e-1 3.961423160197e-1 5.930766180073e-1 3.954485535751e-1 4.965893749496e-1 2.908569400757e-1 5.558851085423e-1 5.649459582871e-2 5.690649941563e-2 5.957950510195e-2 6.186403534077e-2 4.936099271710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980128205558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941762675061e-1 5.860194733484e-1 3.957432914353e-1 5.797077619821e-1 3.850045574823e-1 5.057404329378e-1 2.873886243442e-1 5.645553403176e-1 5.310888550874e-2 5.044331600544e-2 6.473982786963e-2 6.393670376456e-2 4.956372305612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019217062643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882058158668e-1 5.117432815887e-1 4.566162574676e-1 7.636933463143e-1 4.619763282796e-1 4.998750461040e-1 1.876814123336e-1 4.853250393357e-1 4.774028406148e-2 3.270170112163e-2 6.157257216437e-3 3.024824688191e-2 4.725304607100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989463755340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771713096753e-1 5.193693341442e-1 4.521338115376e-1 7.542049249538e-1 4.330436539503e-1 5.011129510159e-1 1.780294788965e-1 5.114999053032e-1 4.750034140568e-2 3.170852907758e-2 2.857658035694e-3 3.395737682211e-2 4.687448052187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997571032282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739272771356e-1 5.212960959569e-1 4.417527294787e-1 7.491908862421e-1 4.502534405693e-1 5.063441371014e-1 1.817490190729e-1 5.049612418382e-1 4.663332520490e-2 3.520654925613e-2 3.161980024743e-3 3.447827944603e-2 4.861607095548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007293799882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923798097292e-1 5.117190919981e-1 4.298660131298e-1 7.457159185882e-1 4.725825498966e-1 5.158642422154e-1 1.881722805573e-1 4.854234159588e-1 4.643351214077e-2 3.492104746538e-2 6.492788600412e-3 2.865391558783e-2 4.906921401424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973527875163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924892013368e-1 5.856818281800e-1 3.984824143805e-1 5.698046772035e-1 3.855133073289e-1 5.457007049897e-1 2.938975185317e-1 5.244340330741e-1 4.914687601073e-2 5.803631128753e-2 6.837400841939e-2 5.112107194787e-2 5.084592247284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020055294776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960850955057e-1 5.076229132911e-1 4.592202684430e-1 7.687536201625e-1 4.540262237846e-1 5.023041466390e-1 1.786406240425e-1 4.914291184405e-1 4.858561844517e-2 3.253658991794e-2 3.843839397472e-3 3.006529898493e-2 4.694193772135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019111335341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974894665515e-1 5.071125782209e-1 4.640616465189e-1 7.556445736913e-1 4.600290166557e-1 4.782040712068e-1 1.844755372403e-1 5.096684733597e-1 4.533282845036e-2 2.724939344009e-2 4.994293016630e-3 3.581581813300e-2 4.903363885613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992805150077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882258910894e-1 5.854951928618e-1 3.903750693057e-1 5.940125411575e-1 3.970378575273e-1 5.390051962297e-1 3.017059041919e-1 5.075370720059e-1 5.122047459388e-2 6.235899636135e-2 5.805320246116e-2 6.026361159309e-2 5.751414069859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035438543061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113393007833e-1 5.006623773125e-1 4.623312591218e-1 7.650694795842e-1 4.790684430973e-1 5.014023088745e-1 1.888265538084e-1 4.661194309273e-1 4.853664625161e-2 3.029837379375e-2 9.620886648881e-3 2.589189786856e-2 4.627158498906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014077497307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955712656027e-1 5.093749625869e-1 4.539717228007e-1 7.600897096368e-1 4.652806353390e-1 5.047030791008e-1 1.813261757205e-1 4.826725426568e-1 4.742103227915e-2 3.287316330760e-2 5.217137185615e-3 2.868132103124e-2 4.689475005908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988939036504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947166184613e-1 5.844932494140e-1 3.875098989865e-1 5.973049527724e-1 3.950287024802e-1 5.012431538203e-1 2.904032026099e-1 5.547328434392e-1 5.767457332124e-2 5.839373296607e-2 5.692324875485e-2 6.062222291653e-2 4.989263656119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977421424602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913074229373e-1 5.874378521032e-1 4.012530506128e-1 5.665534552798e-1 3.875891292084e-1 5.056964611407e-1 2.932832849124e-1 5.634295325588e-1 5.176139565816e-2 4.780894126356e-2 6.838557686440e-2 6.426323762116e-2 4.865208444108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013051132569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884399061883e-1 5.121592555535e-1 4.591528850412e-1 7.534151257510e-1 4.612884994509e-1 5.006060035767e-1 1.919483998086e-1 4.841491934563e-1 4.803018236685e-2 3.105109051502e-2 7.121985415963e-3 2.932678812221e-2 4.636181732245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997312065219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776488420071e-1 5.189710577339e-1 4.477844669691e-1 7.607432508847e-1 4.437339248468e-1 5.059639905585e-1 1.740146057531e-1 5.045030262152e-1 4.798920321023e-2 3.234223004938e-2 1.872436761093e-3 3.478908613338e-2 4.695594409599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999734671580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820280697678e-1 5.166603135852e-1 4.432923725189e-1 7.565973722895e-1 4.523135041964e-1 5.006848844735e-1 1.774639847291e-1 5.051817179205e-1 4.565490262432e-2 3.344754807235e-2 2.825695157453e-3 3.476664515371e-2 4.881766109164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994651275322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776465621453e-1 5.194835966768e-1 4.375053590973e-1 7.495237698411e-1 4.495427001041e-1 5.055562893452e-1 1.799552089192e-1 5.081138701376e-1 4.556378033660e-2 3.343698055886e-2 2.760037345734e-3 3.565919273343e-2 4.990392808066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014574785098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949614704025e-1 5.091103542303e-1 4.470906982612e-1 7.584984828810e-1 4.786562321714e-1 5.069255094220e-1 1.847525704042e-1 4.743515559937e-1 4.713824032144e-2 3.222295767373e-2 6.886717384133e-3 2.722544151955e-2 4.675455443325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012468486416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948659735495e-1 5.095282256206e-1 4.473093990705e-1 7.455083828308e-1 4.668554253954e-1 5.059646757390e-1 1.892188753202e-1 4.901436291483e-1 4.733084915564e-2 3.420262293456e-2 5.992145008423e-3 2.801415049359e-2 4.753413214948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023120667100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976189530216e-1 5.061746548551e-1 4.659634075044e-1 7.724446219072e-1 4.536031842744e-1 4.768874356362e-1 1.779596455162e-1 5.104648680722e-1 4.629088408540e-2 2.642839861151e-2 4.459014534148e-3 3.553557280414e-2 4.929002627744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987285243024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904545024810e-1 5.885748042135e-1 3.849542171386e-1 5.740619859235e-1 4.131209297024e-1 5.453522153806e-1 2.943316542186e-1 5.133486003945e-1 4.835491230775e-2 6.307874895216e-2 6.418775271601e-2 5.361461212361e-2 5.385030747224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974019797850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876287166594e-1 5.909486857919e-1 3.932878859694e-1 5.848490571027e-1 3.758814032537e-1 5.476598139427e-1 2.831824768012e-1 5.307054469281e-1 5.132857895152e-2 5.596259266405e-2 5.887200594424e-2 6.152448213321e-2 5.218865170790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978768607424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951152997309e-1 5.828236174404e-1 3.899828739163e-1 5.857444549085e-1 3.974658282224e-1 5.448757451359e-1 2.918067354356e-1 5.132075041647e-1 4.987217602286e-2 5.849448475741e-2 6.392390412309e-2 5.334246936685e-2 5.211351419922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990450798617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913049932497e-1 5.838962726258e-1 3.968306389803e-1 5.851286510895e-1 3.948119757797e-1 5.366739572915e-1 3.016338636306e-1 5.136097805030e-1 5.108001069103e-2 6.314430871798e-2 6.128741142801e-2 5.674273823711e-2 5.430619639248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034688527552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.119000732783e-1 5.001192029452e-1 4.655884037960e-1 7.734105975359e-1 4.660678714355e-1 4.774646396077e-1 1.775876005054e-1 5.016821460716e-1 4.700263737130e-2 2.674759382685e-2 7.293874813161e-3 3.114822848527e-2 4.867565787945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999868902538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737633284596e-1 5.191082735912e-1 4.453944503530e-1 7.521743475379e-1 4.461900747200e-1 4.992592234030e-1 1.846579347425e-1 5.097596128909e-1 4.659216453148e-2 3.445309036501e-2 2.266494599581e-3 3.782387115737e-2 4.842603618637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995190684225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776572799680e-1 5.181365712875e-1 4.516657896227e-1 7.517098311553e-1 4.344819692177e-1 5.006871564764e-1 1.811983769582e-1 5.129176228357e-1 4.742723817292e-2 3.347699427337e-2 2.984816561757e-3 3.571745603926e-2 4.712958165580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012351499671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910192430526e-1 5.114751084037e-1 4.429126838237e-1 7.530529253617e-1 4.684544387204e-1 5.151898544449e-1 1.863269636250e-1 4.798023730238e-1 4.973823253128e-2 3.503988328673e-2 5.542496036219e-3 2.800387398852e-2 4.579342337203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010091663023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919196085482e-1 5.108455518047e-1 4.439110294840e-1 7.565227076804e-1 4.627554571180e-1 5.155194276686e-1 1.836720986665e-1 4.820495744936e-1 4.989449707707e-2 3.395417932586e-2 5.251730682959e-3 2.824558969341e-2 4.555021077949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974497987245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900642393208e-1 5.874435907638e-1 3.903384975147e-1 5.745969320598e-1 3.862264656390e-1 5.479253771562e-1 2.927736005010e-1 5.270071278805e-1 5.030563070874e-2 5.849523596109e-2 6.538959888164e-2 5.271703767471e-2 5.121465318271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996660658857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793106081086e-1 5.169354144670e-1 4.559058614409e-1 7.516578526129e-1 4.436789379814e-1 5.006243964208e-1 1.847750646218e-1 4.979697729759e-1 4.867203320888e-2 3.581136022115e-2 3.541834396452e-3 3.250526266606e-2 4.527225973469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997722057144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795768068513e-1 5.169617289036e-1 4.444929432437e-1 7.621215178477e-1 4.485984203062e-1 5.002111896175e-1 1.770127527759e-1 5.049293434327e-1 4.669836153330e-2 3.274427505252e-2 2.824431638060e-3 3.412843112215e-2 4.742185481951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999900044940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778034940324e-1 5.188174524292e-1 4.432328312836e-1 7.581374051704e-1 4.534173575260e-1 5.046901393708e-1 1.761391473746e-1 5.021137716106e-1 4.664806923759e-2 3.484108325724e-2 2.162473492439e-3 3.381068025171e-2 4.808613990371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996362572334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811710462213e-1 5.169510604135e-1 4.519024380086e-1 7.605982916629e-1 4.388618644823e-1 5.008369307938e-1 1.741043456548e-1 5.074429177505e-1 4.762676517392e-2 3.510195743631e-2 2.079714321530e-3 3.296715438603e-2 4.671808602864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001609333888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817107568195e-1 5.156193692334e-1 4.482083660563e-1 7.674537693007e-1 4.470210922311e-1 4.981785181622e-1 1.727138192922e-1 5.054035178376e-1 4.637839331712e-2 3.549135428285e-2 2.153639997434e-3 3.349467864355e-2 4.778205871443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997837768701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842865610565e-1 5.151231620573e-1 4.488940924269e-1 7.656231031328e-1 4.492504065535e-1 5.074728994689e-1 1.671412554310e-1 4.960096847988e-1 4.845218680617e-2 3.574360667087e-2 1.992046521824e-3 3.246346620285e-2 4.538529757389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000242462776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838144139245e-1 5.150131046428e-1 4.438739449541e-1 7.685370702508e-1 4.516935693699e-1 5.100399249592e-1 1.682902655513e-1 4.951048313982e-1 4.876696358013e-2 3.589544750372e-2 1.689479188714e-3 3.202630982347e-2 4.549713762912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992485231031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781882162791e-1 5.177025440599e-1 4.500990673445e-1 7.491842131960e-1 4.446824590691e-1 5.046799798952e-1 1.854651817521e-1 4.971660096255e-1 4.891881300854e-2 3.571450092096e-2 3.019018285870e-3 3.186417128109e-2 4.580105631325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013577974065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915891244836e-1 5.105318195114e-1 4.773065485422e-1 7.516159726048e-1 4.414751942500e-1 4.668481509895e-1 1.910906039103e-1 5.213633366564e-1 4.577488457632e-2 2.508081247044e-2 6.837756017741e-3 3.555866295440e-2 4.850510709777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999133360406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775151271650e-1 5.183703956721e-1 4.454502931010e-1 7.617888541187e-1 4.462335526888e-1 5.027013326737e-1 1.753129245791e-1 5.057027778170e-1 4.730088266561e-2 3.332311955261e-2 1.971062599495e-3 3.596120740692e-2 4.750183036589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993437817030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797549011241e-1 5.186670754036e-1 4.490712148910e-1 7.454230260118e-1 4.453711729029e-1 4.996014560924e-1 1.833806099154e-1 5.080226640272e-1 4.705265772444e-2 3.255897501623e-2 4.008493942859e-3 3.321487034575e-2 4.731069963206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016734507233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987705239009e-1 5.050314693435e-1 4.913307889650e-1 7.450494721591e-1 4.487210731276e-1 4.550989969209e-1 1.977037373709e-1 5.137637701417e-1 4.539506332014e-2 2.512067410432e-2 8.636591437472e-3 3.469461350770e-2 4.741773293334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995462781869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760126872711e-1 5.191813488910e-1 4.468731699479e-1 7.462976543671e-1 4.409365736099e-1 5.081723028808e-1 1.872981494456e-1 5.035814477647e-1 4.881554106659e-2 3.621441119377e-2 3.348732904833e-3 3.283369297668e-2 4.589706954903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991873052931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764584616639e-1 5.210849958497e-1 4.419889610064e-1 7.502149638799e-1 4.448989123395e-1 5.046915916937e-1 1.780648206232e-1 5.100586758607e-1 4.769097684113e-2 3.257919965942e-2 2.573366887276e-3 3.371846270299e-2 4.784966392296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998514093201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764563747201e-1 5.194172113550e-1 4.523807995147e-1 7.509863556099e-1 4.401918910673e-1 4.988461303112e-1 1.793775751789e-1 5.123748331219e-1 4.705783305628e-2 3.205764460269e-2 2.842579585165e-3 3.875230394902e-2 4.777256112851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025378649358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.058728465427e-1 5.003714366796e-1 4.791258123657e-1 7.757345764048e-1 4.518147733283e-1 4.645943782443e-1 1.774978794368e-1 5.083690195185e-1 4.579372570896e-2 2.649191132633e-2 6.524146377659e-3 3.531379641610e-2 4.787434700835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997518250857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785981035292e-1 5.183361865132e-1 4.449351632192e-1 7.584193538909e-1 4.458163446900e-1 5.044371097427e-1 1.779886167457e-1 5.054222365224e-1 4.709374232220e-2 3.430948749247e-2 2.123607523770e-3 3.249663415996e-2 4.754166450545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994460968746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816817361280e-1 5.167945231364e-1 4.442997905945e-1 7.594732228586e-1 4.449887155938e-1 5.053432572183e-1 1.753192397165e-1 5.039947818532e-1 4.779835412191e-2 3.354992785866e-2 2.517882268140e-3 3.201978483205e-2 4.667975256547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003926789918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830773304952e-1 5.154675038436e-1 4.541816892016e-1 7.532789369097e-1 4.462709433136e-1 5.007426794007e-1 1.778619481817e-1 5.045805769778e-1 4.815828153743e-2 3.314732624543e-2 3.161295022785e-3 3.736889291587e-2 4.662938587241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022295150993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039708181693e-1 5.030448462815e-1 4.840659895957e-1 7.580139417555e-1 4.535693106988e-1 4.614067237981e-1 1.877074462161e-1 5.096747380992e-1 4.535686482077e-2 2.523174650235e-2 7.551362859444e-3 3.499507286866e-2 4.770628932771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996407335518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802982514726e-1 5.170994321906e-1 4.490661466020e-1 7.546221482729e-1 4.451434737294e-1 5.045122006382e-1 1.787525577186e-1 5.020028775887e-1 4.826507308714e-2 3.494965637420e-2 2.970002152822e-3 3.243665984317e-2 4.628885584743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994033988797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814313493909e-1 5.176399506031e-1 4.458293315217e-1 7.608536627310e-1 4.486282834341e-1 5.022513899336e-1 1.710825880448e-1 5.043857376934e-1 4.695225900392e-2 3.290432648532e-2 2.004940493810e-3 3.247700735281e-2 4.759316210870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993728335064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775770672831e-1 5.191242916685e-1 4.493596996954e-1 7.519410981514e-1 4.451906937213e-1 4.985013449534e-1 1.809452334283e-1 5.067167631074e-1 4.739167558524e-2 3.247722850485e-2 3.646684214206e-3 3.391481328859e-2 4.694174146194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995911589041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780878107051e-1 5.173828907481e-1 4.593003551320e-1 7.475915442514e-1 4.445333484162e-1 4.948508675760e-1 1.887857575982e-1 4.986286093763e-1 4.833020391926e-2 3.502644713276e-2 5.043505073636e-3 3.307536621192e-2 4.527488290022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011836827257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907835312863e-1 5.109120281000e-1 4.738474307923e-1 7.596303211714e-1 4.459805136125e-1 4.672595773489e-1 1.852510158848e-1 5.171924699153e-1 4.557098535780e-2 2.575821095007e-2 6.504230126875e-3 3.466795563417e-2 4.847855707707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996410835808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777389737386e-1 5.187386925648e-1 4.436559364359e-1 7.526403923805e-1 4.500258786572e-1 5.084001233368e-1 1.786190837753e-1 5.010970260265e-1 4.807666505695e-2 3.453171742800e-2 2.730466832284e-3 3.383785566013e-2 4.631802391516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997642520345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804016695290e-1 5.174237729336e-1 4.466575328872e-1 7.667934896817e-1 4.490491758726e-1 5.052584282294e-1 1.705342886490e-1 4.991956930510e-1 4.832016315088e-2 3.378577184436e-2 1.966976150469e-3 3.189736594024e-2 4.635819242592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001022529543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760574139645e-1 5.193875965819e-1 4.518923714703e-1 7.573350713185e-1 4.455299595443e-1 4.950878275238e-1 1.817405014014e-1 5.065045123111e-1 4.623529615063e-2 3.572060744282e-2 3.164686768126e-3 3.429518877589e-2 4.807149628982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002527923876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830912532286e-1 5.153259352600e-1 4.468040653387e-1 7.605908989006e-1 4.525233762055e-1 4.976937669605e-1 1.756435474693e-1 5.040546077610e-1 4.642617023877e-2 3.360277618949e-2 2.679292750960e-3 3.621731787461e-2 4.787491569816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994131218410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755207900010e-1 5.199600070301e-1 4.419014124902e-1 7.500789798838e-1 4.387025578187e-1 5.106145681307e-1 1.809351529932e-1 5.084655445622e-1 4.848941464509e-2 3.445661967235e-2 2.408644853973e-3 3.585359778105e-2 4.674392854794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016117247891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948678226814e-1 5.089696568606e-1 4.390854422793e-1 7.563439289767e-1 4.740869858295e-1 5.131965993721e-1 1.881445266635e-1 4.792426600394e-1 4.794866247404e-2 3.428943251456e-2 5.942798100052e-3 2.685258180423e-2 4.714615029614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984694493434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877428823953e-1 5.872301586353e-1 3.857377178888e-1 5.799359435754e-1 3.960432385369e-1 5.484089186524e-1 2.980296966897e-1 5.185511792498e-1 5.057615083276e-2 6.132021168397e-2 6.255910699482e-2 5.480240562631e-2 5.375688267230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017362103004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902985335530e-1 5.111665009157e-1 4.751297745957e-1 7.567632352851e-1 4.456278899029e-1 4.707339289583e-1 1.873686405551e-1 5.155213037488e-1 4.585626800349e-2 2.528720592078e-2 6.350828676367e-3 3.879589363107e-2 4.846209925759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015229548650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895585937804e-1 5.131368770302e-1 4.739595392232e-1 7.621855438324e-1 4.346537000740e-1 4.732825354582e-1 1.765439786676e-1 5.263571815070e-1 4.657119239987e-2 2.589437115616e-2 4.541451064199e-3 3.922080587658e-2 4.932377858000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980190724674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892941436752e-1 5.876342886291e-1 3.843857259901e-1 5.805503817049e-1 3.877716964176e-1 5.501433023887e-1 2.946475712517e-1 5.239994026299e-1 5.097741625346e-2 5.988599584562e-2 6.338032750641e-2 5.419783648097e-2 5.332263590051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015383767744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957255843808e-1 5.075649793444e-1 4.401403390319e-1 7.586705789207e-1 4.723787812587e-1 5.114959696307e-1 1.879517281937e-1 4.806544572683e-1 4.722439899056e-2 3.370329530929e-2 5.974500739310e-3 2.679095897075e-2 4.710819570488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011519347211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909887974878e-1 5.093873153396e-1 4.564150756893e-1 7.603086620614e-1 4.484024939089e-1 5.039326746203e-1 1.854348748641e-1 4.942162156627e-1 4.887367057315e-2 3.174928274683e-2 6.151734314483e-3 2.934105064397e-2 4.631749929888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996179821651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747210884214e-1 5.206343448654e-1 4.361814320468e-1 7.523419588136e-1 4.521487267476e-1 5.083815246824e-1 1.776035904249e-1 5.085475482068e-1 4.622065448655e-2 3.392213812767e-2 2.299198872217e-3 3.405308714377e-2 4.912452881196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995291145621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767282686780e-1 5.189982006473e-1 4.365093815551e-1 7.577549102256e-1 4.556551573012e-1 5.073390913359e-1 1.758624123555e-1 5.025530252843e-1 4.597080956134e-2 3.390385236213e-2 2.684584166867e-3 3.282866383422e-2 4.850278831357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016689105417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970973483608e-1 5.089247342195e-1 4.627598039364e-1 7.544944351958e-1 4.503464846650e-1 5.100246882900e-1 1.817114246895e-1 4.877494971867e-1 5.015813769026e-2 3.477398426392e-2 4.797612075395e-3 2.814021716433e-2 4.571073767934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036249890462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097605624409e-1 5.052606772545e-1 4.681904689633e-1 7.633944618120e-1 4.934081267033e-1 4.992426708195e-1 1.791990360216e-1 4.565235264880e-1 4.908232486321e-2 2.991948042744e-2 1.128911176393e-2 2.488660823769e-2 4.609283466700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977398921923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888459190398e-1 5.894013618505e-1 3.918929193536e-1 5.655885201923e-1 3.982252854667e-1 5.195060320983e-1 2.880447114450e-1 5.566192892338e-1 5.273891607861e-2 5.035377523683e-2 6.476160606488e-2 6.262751915514e-2 4.879306670754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994920260369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963752543488e-1 5.850643200213e-1 3.914644249573e-1 5.880213584846e-1 4.004584305142e-1 5.103919887250e-1 2.926704147143e-1 5.462039465689e-1 5.727869755018e-2 5.932403579484e-2 5.786558497060e-2 6.127416033644e-2 4.852764338204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025062866415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989699575853e-1 5.076279016517e-1 4.633471067541e-1 7.535958073088e-1 4.584002312184e-1 5.044679710856e-1 1.837539691332e-1 4.893804910966e-1 4.966845584070e-2 3.408863349605e-2 4.667058922789e-3 2.985517078719e-2 4.724011153469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990249397404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966824217708e-1 5.821319535392e-1 3.964695364354e-1 5.977509787058e-1 3.797163078913e-1 5.389564963148e-1 2.947024838306e-1 5.235645212772e-1 5.233322381925e-2 5.731267683164e-2 5.662935623655e-2 5.915435375141e-2 5.484508699992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975943597549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870565913406e-1 5.899393257894e-1 3.869790981269e-1 5.510296976767e-1 4.138104254443e-1 5.449671270267e-1 3.038692808470e-1 5.145810183358e-1 4.693677900433e-2 6.278472491740e-2 6.897061742068e-2 5.187031413460e-2 5.314859748426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021215991523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997552905563e-1 5.052611759495e-1 4.703309061227e-1 7.616313304948e-1 4.520050113594e-1 4.737419061625e-1 1.845194133601e-1 5.109338942708e-1 4.597679137348e-2 2.622024691360e-2 6.061168775193e-3 3.571310039365e-2 4.906575579142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993587678008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777912904184e-1 5.180473656245e-1 4.562916692998e-1 7.531149404382e-1 4.416463708718e-1 4.942571174977e-1 1.813289241464e-1 5.062346425897e-1 4.759091148053e-2 3.076888947315e-2 3.632205474427e-3 3.630960627802e-2 4.657374441554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978207542443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870948836958e-1 5.906675784267e-1 3.833010260956e-1 5.652797259231e-1 4.145715662918e-1 5.482545868574e-1 2.909246596948e-1 5.188215142184e-1 4.718228853725e-2 6.144813486626e-2 6.592441162221e-2 5.067008650825e-2 5.406707970554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995228316973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016117511600e-1 5.806790281844e-1 4.014953323183e-1 5.935884797581e-1 3.922163603098e-1 5.331095973701e-1 2.941011496544e-1 5.174027287114e-1 5.134940480841e-2 5.756553988396e-2 5.930770880372e-2 5.863235598551e-2 5.416888002460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018678702489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011451241480e-1 5.042576005745e-1 4.950092755604e-1 7.508278463493e-1 4.494301496355e-1 4.494239270818e-1 1.934403860882e-1 5.144656229202e-1 4.507486358936e-2 2.423430506943e-2 8.236217357512e-3 3.567415582210e-2 4.745922829238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995732909263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837909245140e-1 5.162973279202e-1 4.494367735647e-1 7.531469241868e-1 4.481936031650e-1 4.972643833225e-1 1.792062965825e-1 5.050895359484e-1 4.699013584627e-2 3.204054409851e-2 3.506864513497e-3 3.365192771494e-2 4.711766788590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976454519185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.839757655508e-1 5.916851921990e-1 3.964752471947e-1 5.635953585811e-1 3.938875353111e-1 5.421921090179e-1 2.976441379411e-1 5.271322851049e-1 4.811991781305e-2 5.908833962451e-2 6.665343579214e-2 5.334265390787e-2 5.266254114698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028637623342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014896978901e-1 5.090664166841e-1 4.405518736224e-1 7.643348777129e-1 5.075006594801e-1 5.151159243965e-1 1.788566588058e-1 4.516566976199e-1 4.851977880478e-2 3.139110768296e-2 1.049685921147e-2 2.360005246355e-2 4.605701896746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994216358949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776675669687e-1 5.177412786874e-1 4.551086075579e-1 7.431047909536e-1 4.392791263402e-1 5.056896759981e-1 1.893176121552e-1 4.996244918259e-1 4.968389472733e-2 3.552944182331e-2 3.517492149689e-3 3.267475481247e-2 4.527762494912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990655864468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775236397392e-1 5.192967559231e-1 4.491344468461e-1 7.519602799091e-1 4.441281479052e-1 5.024134857563e-1 1.779744923442e-1 5.045873226745e-1 4.763868230610e-2 3.313368823241e-2 3.222696748068e-3 3.316450239055e-2 4.647772369313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034291515822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166556046652e-1 4.978408324660e-1 4.657744298611e-1 7.539329515845e-1 4.804975247816e-1 4.966941901292e-1 1.957907653458e-1 4.670923134311e-1 4.844431889831e-2 2.789728269791e-2 1.161014804524e-2 2.698541995879e-2 4.507573395700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984821264277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.808625582671e-1 5.894667715664e-1 3.935906911871e-1 5.800637163226e-1 3.916913665173e-1 5.389030063570e-1 3.046900375806e-1 5.168045147352e-1 5.073913533916e-2 6.182966152576e-2 6.064998386641e-2 5.958110234105e-2 5.594871867183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020986990355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026249746118e-1 5.044835090325e-1 4.764941420816e-1 7.530251745392e-1 4.547474337145e-1 4.676882728321e-1 1.900810813988e-1 5.094003359067e-1 4.574203096591e-2 2.587082226483e-2 6.853049709392e-3 3.555827949582e-2 4.841788380182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018732076674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972468540041e-1 5.061581701655e-1 4.685195120393e-1 7.550519201731e-1 4.493306773679e-1 4.907887906129e-1 1.941501387995e-1 4.950880315753e-1 4.804322346534e-2 3.051945992000e-2 6.782674075753e-3 3.118446938775e-2 4.586815508762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011796802088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899655818504e-1 5.103305665314e-1 4.578435648178e-1 7.533844083066e-1 4.478741183672e-1 4.979496711321e-1 1.946564402224e-1 4.961323819987e-1 4.810847356694e-2 3.112972582565e-2 6.963752580100e-3 3.115345039340e-2 4.630466649583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991751255469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943651518479e-1 5.821693224563e-1 3.918299692053e-1 5.914166217976e-1 3.959736125123e-1 4.840896414355e-1 2.970261357640e-1 5.667587401655e-1 5.455890753427e-2 5.230799952577e-2 6.392052010390e-2 6.544424129599e-2 5.189039182500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993702132138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034022843876e-1 5.786193030829e-1 4.003644300067e-1 5.914738827973e-1 4.031859986067e-1 4.770917985291e-1 2.979911175719e-1 5.568170875460e-1 5.449465861931e-2 5.150372573679e-2 6.388793706350e-2 6.437820754594e-2 5.049170064387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008882626915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899825013365e-1 5.113091630995e-1 4.568638480433e-1 7.518083758456e-1 4.442221516780e-1 5.002607335347e-1 1.936295115968e-1 4.963042542389e-1 4.863805978648e-2 3.249321799193e-2 6.279556947704e-3 3.090505936632e-2 4.618619344935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016559476421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908425307675e-1 5.111443229833e-1 4.662405838878e-1 7.600432208130e-1 4.429711875564e-1 4.796374548546e-1 1.826220066114e-1 5.208269526026e-1 4.635367087670e-2 2.625825441079e-2 4.770633414956e-3 3.589630896436e-2 4.895234867749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998503034876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761723842323e-1 5.202025882322e-1 4.336633287772e-1 7.565544060136e-1 4.470998698786e-1 5.106240398128e-1 1.785877018528e-1 5.079368361919e-1 4.716357935674e-2 3.409648936692e-2 2.361670707961e-3 3.544693798559e-2 4.859320246745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994868987923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756330828696e-1 5.204672980692e-1 4.450999643919e-1 7.515033534891e-1 4.422638404356e-1 5.013043508184e-1 1.810376128048e-1 5.102035476921e-1 4.666352988872e-2 3.371710458327e-2 3.264644579798e-3 3.515179224830e-2 4.855886605255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015581185998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946192550614e-1 5.087217145278e-1 4.643437269850e-1 7.620612232950e-1 4.440255303817e-1 4.810745680708e-1 1.806630041427e-1 5.182563394570e-1 4.620410614726e-2 2.650150550113e-2 4.641013126961e-3 3.561623898049e-2 4.885296032098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994710482432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744341891661e-1 5.211607697367e-1 4.451218687831e-1 7.523836130594e-1 4.416340476366e-1 5.095129842387e-1 1.779002781315e-1 5.073032375274e-1 4.834586207572e-2 3.422654750870e-2 2.238154891914e-3 3.345299854312e-2 4.699593113296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992806719481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755583296340e-1 5.201370272262e-1 4.453556290216e-1 7.520746631371e-1 4.367912032609e-1 5.039653647833e-1 1.784876665926e-1 5.153310302032e-1 4.760541251543e-2 3.320064508477e-2 2.416728642360e-3 3.425403608372e-2 4.762898329540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997199558482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773282084399e-1 5.182212029175e-1 4.461679708642e-1 7.614476346136e-1 4.419516260031e-1 5.036044319199e-1 1.746377343099e-1 5.091743418207e-1 4.702492264896e-2 3.306854272806e-2 1.919061418617e-3 3.506880139265e-2 4.758507940515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998031050224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789949970958e-1 5.180391918695e-1 4.437576151392e-1 7.613949964839e-1 4.433908462145e-1 5.074998116343e-1 1.723910462124e-1 5.088368471016e-1 4.697140775297e-2 3.292493140496e-2 1.648707886680e-3 3.439142458633e-2 4.778922684166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020412622063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968616039319e-1 5.074280808820e-1 4.660359477476e-1 7.621989473402e-1 4.516780023353e-1 5.034192432289e-1 1.801275778848e-1 4.881588635245e-1 5.008337589938e-2 3.491868746524e-2 5.016655780556e-3 2.863680031779e-2 4.584883572476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993022557921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744202755268e-1 5.198644901124e-1 4.356881430015e-1 7.528090458093e-1 4.522633218862e-1 5.123760638314e-1 1.812710563823e-1 4.991516473119e-1 4.735674124292e-2 3.574395492179e-2 2.890261618623e-3 3.182534976566e-2 4.736220650995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017717668668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969108071689e-1 5.068357253226e-1 4.541712791256e-1 7.488249849405e-1 4.787546606320e-1 5.072388639104e-1 1.930394623639e-1 4.704226473209e-1 4.756575452636e-2 3.242846823069e-2 7.370170974708e-3 2.818469794951e-2 4.597014620176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996604432919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.010628432398e-1 5.803035303597e-1 3.952147592783e-1 6.026111507849e-1 3.921309500878e-1 5.090836396877e-1 2.923669871041e-1 5.429391578670e-1 5.868253754627e-2 6.199355852762e-2 5.531872035368e-2 5.549285058683e-2 4.940374749573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018323569343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920158865531e-1 5.124803995218e-1 4.685424831013e-1 7.513915046351e-1 4.679981718804e-1 4.965790822913e-1 1.877572878694e-1 4.792877424378e-1 4.816790956594e-2 3.346812894628e-2 7.160516413182e-3 2.693559599364e-2 4.653886013338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982114610561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912653987289e-1 5.878004701177e-1 4.144422769085e-1 5.598700744373e-1 3.900641544139e-1 5.058645570510e-1 2.969823380043e-1 5.550530271076e-1 5.232639127515e-2 4.884216989396e-2 6.838060612669e-2 6.470887593281e-2 4.651427056308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994620049841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000738441996e-1 5.806492459295e-1 3.951618323209e-1 6.021966585955e-1 3.908994489177e-1 5.119704403646e-1 2.904533937599e-1 5.434448489829e-1 5.852661315782e-2 6.183161406835e-2 5.505370299886e-2 5.516570245757e-2 4.919270408813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017150454729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977318797670e-1 5.059299887015e-1 4.558587009315e-1 7.506325824675e-1 4.825672722107e-1 5.056977755112e-1 1.924488006649e-1 4.653713397094e-1 4.743307829462e-2 3.294091207803e-2 7.724078334841e-3 2.738435636110e-2 4.542968969628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994043504967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824175692722e-1 5.169250190136e-1 4.497206173796e-1 7.593388897104e-1 4.434085477289e-1 5.014567426718e-1 1.726873943847e-1 5.071494561692e-1 4.731673071633e-2 3.169913616273e-2 2.305115603961e-3 3.238963977573e-2 4.722864637830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991650779584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772488364139e-1 5.189979940125e-1 4.373167993141e-1 7.505639145528e-1 4.485896020855e-1 5.081323415296e-1 1.818413135225e-1 5.049416974021e-1 4.611550948242e-2 3.299658169323e-2 2.976730742487e-3 3.320104099171e-2 4.872841784070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995185909199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796715165915e-1 5.187171592083e-1 4.404297765009e-1 7.503227737219e-1 4.542701135660e-1 5.055784657569e-1 1.797378975105e-1 5.023286076213e-1 4.580807788281e-2 3.334457139742e-2 3.450764695109e-3 3.294170746878e-2 4.858447727726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994176132064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773026184682e-1 5.189162015093e-1 4.487611683515e-1 7.550023997771e-1 4.393871948395e-1 5.072193656757e-1 1.770559321689e-1 5.058355884378e-1 4.820966940926e-2 3.356170140341e-2 2.629726050190e-3 3.350539588589e-2 4.678917008698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994134157556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823707247404e-1 5.167123178867e-1 4.477507648114e-1 7.604744831382e-1 4.459885317392e-1 4.999383401475e-1 1.723083220945e-1 5.069831149379e-1 4.660019747545e-2 3.252756024785e-2 2.122269902267e-3 3.257687850757e-2 4.778065192752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995925466623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813419888078e-1 5.172118977028e-1 4.445673365698e-1 7.603016468113e-1 4.484449502038e-1 5.072030224142e-1 1.725792657958e-1 5.033495093220e-1 4.740921278923e-2 3.228711429464e-2 1.773746247022e-3 3.220819491578e-2 4.724758074859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995125838365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794863317542e-1 5.175360611600e-1 4.491936105176e-1 7.549274441594e-1 4.468175308493e-1 5.025494564761e-1 1.792339967192e-1 5.019185616399e-1 4.769668930786e-2 3.253850979737e-2 2.968857637373e-3 3.364934140464e-2 4.660944694207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019322032474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006365955596e-1 5.058813331472e-1 4.800120492164e-1 7.530660016155e-1 4.497563138811e-1 4.656392410997e-1 1.874753827155e-1 5.146267264571e-1 4.548104553099e-2 2.510508528276e-2 6.428306106502e-3 3.654994025021e-2 4.866401161145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996638338623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778804703974e-1 5.189520697734e-1 4.436776304221e-1 7.552833776328e-1 4.480964507103e-1 5.069679619298e-1 1.779851174374e-1 5.030029996081e-1 4.827537778802e-2 3.366595325927e-2 2.567091205727e-3 3.364397174581e-2 4.663986671316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995087794318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812473640005e-1 5.169466424640e-1 4.506833374889e-1 7.572198804325e-1 4.428062824496e-1 5.012920272116e-1 1.769365956396e-1 5.041153526548e-1 4.787278833531e-2 3.337495429124e-2 2.869563775049e-3 3.311359083470e-2 4.660941474005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019426226148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002176871960e-1 5.063844964229e-1 4.534985276231e-1 7.546197680102e-1 4.790612659336e-1 4.995874616263e-1 1.868101295508e-1 4.774661898625e-1 4.706190139964e-2 3.282232470098e-2 6.375327414574e-3 2.858898789444e-2 4.693215851317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993506383106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938309399583e-1 5.853678766379e-1 3.895873363972e-1 5.909470200100e-1 4.061892736525e-1 5.377837338210e-1 2.925019273866e-1 5.135790001325e-1 4.962696994049e-2 6.326586145084e-2 5.722584132627e-2 5.721772993136e-2 5.638287246071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997317734487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748053093722e-1 5.203691316348e-1 4.495729433441e-1 7.579826418105e-1 4.420170595004e-1 4.991513587576e-1 1.799741373663e-1 5.068851763649e-1 4.766078741420e-2 3.418738562944e-2 2.263474948371e-3 3.519006354198e-2 4.725826480279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008501330317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870364816423e-1 5.146582798282e-1 4.748614279301e-1 7.529390238534e-1 4.426713418206e-1 4.676408373615e-1 1.857843809124e-1 5.212899366898e-1 4.571847268370e-2 2.490770330565e-2 6.449896395012e-3 3.563915993337e-2 4.890438796047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973158111830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913762622214e-1 5.895628779662e-1 3.969385548424e-1 5.698572743068e-1 3.858958046509e-1 5.468799175114e-1 2.853784802150e-1 5.290849491456e-1 5.012400499596e-2 5.571127363319e-2 6.512493882109e-2 5.668659271193e-2 5.053718080850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037881607183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163655385311e-1 4.972596460442e-1 4.743890588638e-1 7.734959261703e-1 4.710673386819e-1 4.696517445712e-1 1.803617627947e-1 4.952646136100e-1 4.631050884701e-2 2.664212063680e-2 9.211721789409e-3 2.942398530528e-2 4.843764133758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021931530027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917777494791e-1 5.107447943005e-1 4.469137487487e-1 7.688497273689e-1 4.696233281375e-1 5.023815719326e-1 1.765783284045e-1 4.888153953009e-1 4.740436680747e-2 3.684070838942e-2 4.893976191656e-3 2.903631414500e-2 4.807152082117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005740197659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822730677497e-1 5.144581651479e-1 4.435693229738e-1 7.714689086590e-1 4.523967763136e-1 5.015157789093e-1 1.733810322470e-1 5.005616398109e-1 4.650447754454e-2 3.432424848025e-2 1.721538392201e-3 3.581797720581e-2 4.774726422461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999790113608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792450828031e-1 5.169497468134e-1 4.478691009740e-1 7.530182809892e-1 4.526105184556e-1 4.980845611291e-1 1.824223558639e-1 5.015515300026e-1 4.675220158614e-2 3.489691188227e-2 2.946397965938e-3 3.594997104881e-2 4.749345409374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993573569177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760008622930e-1 5.201705148142e-1 4.455059826809e-1 7.499746478578e-1 4.416715083964e-1 5.104301375592e-1 1.805638266777e-1 5.029961034850e-1 4.920576612704e-2 3.388827340531e-2 2.447354294203e-3 3.447889794372e-2 4.623969364242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985893982769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885706757290e-1 5.868354691648e-1 3.854947549555e-1 5.921637277050e-1 3.889381455386e-1 5.474557824079e-1 2.896654781818e-1 5.232072127250e-1 5.061009225388e-2 6.164376502597e-2 5.941986960015e-2 5.689090501643e-2 5.499810446475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980061083615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931288339722e-1 5.866785170217e-1 3.888764734812e-1 5.795752407787e-1 3.936599247737e-1 5.484266081561e-1 2.887541441259e-1 5.212262356777e-1 5.032989210450e-2 5.875729686381e-2 6.380396209940e-2 5.506675420076e-2 5.177720035956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013920699242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912749958045e-1 5.119598625140e-1 4.706490058042e-1 7.616156351875e-1 4.437782147881e-1 4.719053636165e-1 1.807083692704e-1 5.207188494310e-1 4.626009411206e-2 2.557536048552e-2 5.230149924475e-3 3.528083098215e-2 4.896396732188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996831611685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778034054709e-1 5.184358595766e-1 4.470452390664e-1 7.537415370952e-1 4.450493121260e-1 5.059376518667e-1 1.789721831797e-1 5.053781480545e-1 4.798830144537e-2 3.336973888415e-2 2.451688345903e-3 3.395946887090e-2 4.669907770250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997575774465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791120644067e-1 5.182001971424e-1 4.410596228529e-1 7.590710392665e-1 4.445476279466e-1 5.082409321657e-1 1.754966546882e-1 5.082476737923e-1 4.719197251955e-2 3.307290203149e-2 1.861327321149e-3 3.341660605024e-2 4.805715428095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012351945543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911968238692e-1 5.109867090476e-1 4.409512850561e-1 7.550208761217e-1 4.703873580226e-1 5.139476961316e-1 1.837863173915e-1 4.847637370562e-1 4.791508860147e-2 3.345300523701e-2 5.146873299901e-3 2.775520433283e-2 4.704097137542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995040225610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778756307447e-1 5.190279261968e-1 4.483086425630e-1 7.541015278449e-1 4.406410743570e-1 5.086991503991e-1 1.769637296711e-1 5.047729772114e-1 4.857211317243e-2 3.375766038876e-2 2.552655401165e-3 3.331181567508e-2 4.645532198446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993621071076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802490026401e-1 5.182962238657e-1 4.397821102595e-1 7.511712027747e-1 4.506602885794e-1 5.052489228434e-1 1.789040661532e-1 5.053293929022e-1 4.578349797583e-2 3.323995811844e-2 3.113224975993e-3 3.300409394441e-2 4.883908604272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979882429892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929374422534e-1 5.858243933238e-1 4.228457152548e-1 5.606396219789e-1 3.905287463583e-1 4.976449013699e-1 2.950721935044e-1 5.560093604188e-1 5.157662603537e-2 4.692306885422e-2 6.927676397262e-2 6.370369815562e-2 4.689989841145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016631548263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948439111184e-1 5.101868810735e-1 4.624092410932e-1 7.527321397489e-1 4.658019667251e-1 5.007629167289e-1 1.860385690223e-1 4.823966370577e-1 4.761235892318e-2 3.214053594118e-2 6.968604019370e-3 2.817373442133e-2 4.656405239031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998169444046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754958475939e-1 5.198443604857e-1 4.448039713252e-1 7.590825719233e-1 4.431480403292e-1 5.068713150388e-1 1.756699043722e-1 5.088505727214e-1 4.767151013243e-2 3.464274562287e-2 1.721771431419e-3 3.271952943593e-2 4.764730363344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001556827618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805497536063e-1 5.159150864386e-1 4.495929352393e-1 7.647184092721e-1 4.427230025717e-1 5.039420833151e-1 1.758758567338e-1 5.036193250904e-1 4.810450138302e-2 3.524760316907e-2 2.159000472572e-3 3.284517098440e-2 4.626409934198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996221875091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764680967380e-1 5.189507895852e-1 4.381067818365e-1 7.540481836912e-1 4.508263077831e-1 5.121468405321e-1 1.797164445190e-1 4.998513724926e-1 4.773514913663e-2 3.599954658365e-2 2.710113288457e-3 3.259733960543e-2 4.706490929917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018123601496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968114995281e-1 5.065752992904e-1 4.645013190038e-1 7.674481883160e-1 4.501397812235e-1 5.027522844824e-1 1.790511938163e-1 4.877197480621e-1 4.949136784578e-2 3.346956625250e-2 5.590307296144e-3 2.908700571646e-2 4.548604066247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002775567422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822937045267e-1 5.162464628158e-1 4.516717921599e-1 7.616374663011e-1 4.402898264509e-1 5.077157152776e-1 1.735507827780e-1 5.032085613409e-1 4.939136981150e-2 3.658632864526e-2 1.872159874642e-3 3.289051355955e-2 4.542088388046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997951522189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755380028754e-1 5.197853549751e-1 4.451754681729e-1 7.595496400592e-1 4.475351020732e-1 5.038803501911e-1 1.741914586992e-1 5.069385121582e-1 4.718598190237e-2 3.593284832728e-2 1.824722217817e-3 3.270391739604e-2 4.771016314126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014186876665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908087521092e-1 5.111626851871e-1 4.428138713080e-1 7.518967287802e-1 4.737083763236e-1 5.117922723873e-1 1.867258265206e-1 4.827185434765e-1 4.774474043555e-2 3.379196983145e-2 6.078037010782e-3 2.769342766096e-2 4.725164563401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998448138376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788653330480e-1 5.179469961275e-1 4.393816312526e-1 7.591757634017e-1 4.451298805009e-1 5.087237557214e-1 1.760283380747e-1 5.087970635052e-1 4.684986178309e-2 3.369882828907e-2 1.824830084428e-3 3.372399583477e-2 4.830186075257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997706847552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798114813382e-1 5.172932467797e-1 4.417610586107e-1 7.613270430626e-1 4.469109350631e-1 5.066020445480e-1 1.734184828204e-1 5.073257914770e-1 4.701777985025e-2 3.350076939275e-2 1.752037575708e-3 3.325528611954e-2 4.773089091418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998856981671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794595248216e-1 5.175900104182e-1 4.430403639414e-1 7.581874668104e-1 4.416177471525e-1 5.077163903743e-1 1.771782874546e-1 5.099354372765e-1 4.789762646928e-2 3.265533322567e-2 2.021502141663e-3 3.430401882693e-2 4.725327275785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988321037697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905771421725e-1 5.862017751048e-1 4.015749810818e-1 5.896596820178e-1 3.856986849647e-1 5.369536701340e-1 2.922224497332e-1 5.224869379219e-1 5.100181258950e-2 5.913479813645e-2 5.917201031925e-2 5.977732395632e-2 5.385976956447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973921036476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907950798356e-1 5.867649929111e-1 3.828490893046e-1 5.761086476313e-1 4.006487386597e-1 5.501760267213e-1 2.880162545643e-1 5.220197423627e-1 4.829270704428e-2 6.050589776144e-2 6.377197787004e-2 5.128900138483e-2 5.268288042444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016405898342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932401157688e-1 5.090972706835e-1 4.642183013121e-1 7.648465361358e-1 4.474034321646e-1 4.790749490702e-1 1.793283429121e-1 5.179080512654e-1 4.649200642936e-2 2.658291561454e-2 4.552846322945e-3 3.448012870769e-2 4.918100195531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995374419969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748883268345e-1 5.200864504331e-1 4.496888314417e-1 7.534705890784e-1 4.413197122654e-1 5.011725108341e-1 1.786391374576e-1 5.093861982613e-1 4.758737794393e-2 3.506692651173e-2 2.278204483271e-3 3.464545775749e-2 4.714469666631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023017871045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994572315117e-1 5.062006589725e-1 4.588719441779e-1 7.652280733995e-1 4.559858722788e-1 4.828459414703e-1 1.768815432947e-1 5.132787594952e-1 4.636447262074e-2 2.722504118922e-2 3.398417896696e-3 3.699686651298e-2 5.028304822493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015151002871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969578825281e-1 5.083407864740e-1 4.408104095244e-1 7.616219450399e-1 4.682271527837e-1 5.125191269436e-1 1.781658357061e-1 4.859398661633e-1 4.865223301888e-2 3.354727481117e-2 3.935073622697e-3 2.933270083485e-2 4.710071542076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997979286386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779738206833e-1 5.180583196966e-1 4.495299836116e-1 7.611153582551e-1 4.391772667280e-1 5.056028097676e-1 1.770733618216e-1 5.054219019595e-1 4.844905835790e-2 3.405894242814e-2 2.348404161222e-3 3.295138729327e-2 4.621867162186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998489273485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792740330136e-1 5.178153849176e-1 4.415413202128e-1 7.630029157015e-1 4.498378317130e-1 5.042912476759e-1 1.721001935212e-1 5.068919964864e-1 4.668899353694e-2 3.452554613088e-2 1.765697769282e-3 3.262360381220e-2 4.813050899382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986004888035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862281943965e-1 5.867905596784e-1 4.016751319898e-1 5.864855810624e-1 3.860557382272e-1 5.355076509743e-1 2.981697431257e-1 5.200740721214e-1 5.138373479329e-2 6.005599791292e-2 6.013528199817e-2 5.949135455767e-2 5.395184719725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013040344619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955215535834e-1 5.087119613112e-1 4.490279152144e-1 7.537207064470e-1 4.669367896999e-1 5.042098137746e-1 1.837494603563e-1 4.885511476172e-1 4.741088740925e-2 3.271419027183e-2 5.161045918472e-3 2.970706248074e-2 4.761781053499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992568119613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767247562215e-1 5.197976875192e-1 4.420353443796e-1 7.530807684470e-1 4.445535482721e-1 5.082223523150e-1 1.790413422134e-1 5.058133579663e-1 4.797234228934e-2 3.308574522332e-2 2.645014623972e-3 3.270589769337e-2 4.688996244860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992682914626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759439633956e-1 5.191654281344e-1 4.492041051546e-1 7.529793295626e-1 4.371966485661e-1 5.023958484912e-1 1.807901516831e-1 5.117327008189e-1 4.786569540743e-2 3.236237805980e-2 2.757391493972e-3 3.345340152032e-2 4.683587233762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016284836676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959807678772e-1 5.083087912098e-1 4.448955567810e-1 7.521675258280e-1 4.770988955211e-1 5.093546487208e-1 1.880662501436e-1 4.788771103144e-1 4.742148333775e-2 3.361017236320e-2 6.629156286418e-3 2.693272389816e-2 4.694175439478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978547015393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883545482900e-1 5.867900841921e-1 3.834186254932e-1 5.723670564718e-1 4.062197186474e-1 5.485898279936e-1 2.968029836555e-1 5.159895789515e-1 4.866939716364e-2 6.129434460344e-2 6.573208406407e-2 5.231354703499e-2 5.200521883136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015436231039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925363223594e-1 5.102842324086e-1 4.656699535898e-1 7.582518303829e-1 4.455976780995e-1 4.802556000940e-1 1.808655827309e-1 5.197674252891e-1 4.655772123712e-2 2.629461068271e-2 4.922258436914e-3 3.558548482438e-2 4.884753090344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997289384116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787253260246e-1 5.185230044850e-1 4.439230749936e-1 7.564995978966e-1 4.417383774074e-1 5.069941777174e-1 1.787794143381e-1 5.058116787189e-1 4.823724364945e-2 3.358741593420e-2 2.522575427903e-3 3.489778446408e-2 4.704971305913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994332787800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779210616840e-1 5.188955393639e-1 4.439026045441e-1 7.588572254832e-1 4.445737726133e-1 5.091209366666e-1 1.732174002471e-1 5.061984630176e-1 4.767353266555e-2 3.243776514652e-2 1.828653886409e-3 3.255996147130e-2 4.714587101004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998450297705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809159596959e-1 5.168618801347e-1 4.459052890027e-1 7.586571701597e-1 4.445122846499e-1 5.035289910715e-1 1.773919571417e-1 5.069474944502e-1 4.694730394729e-2 3.293922623540e-2 2.487587004571e-3 3.354108399271e-2 4.781407021885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999872121995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808553224549e-1 5.165760540208e-1 4.537908293806e-1 7.568312806650e-1 4.427028800901e-1 4.971773053942e-1 1.784228983979e-1 5.078701051264e-1 4.739005274047e-2 3.297729383641e-2 3.074592339503e-3 3.505422099521e-2 4.714928655378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018514950454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954176426501e-1 5.080479708903e-1 4.785524438953e-1 7.543655351314e-1 4.464194638082e-1 4.673461164731e-1 1.867235341850e-1 5.195631961345e-1 4.556698266663e-2 2.549414569902e-2 6.296454246941e-3 3.611545153447e-2 4.860601313893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994519681714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785656099299e-1 5.188848185057e-1 4.388328208271e-1 7.499338051174e-1 4.474557623616e-1 5.066011969355e-1 1.798549586084e-1 5.088798451570e-1 4.631682321783e-2 3.307447921777e-2 2.802680573240e-3 3.427910632828e-2 4.903777493364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994726435330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779659832849e-1 5.187073863219e-1 4.449358123436e-1 7.580450312375e-1 4.412902304690e-1 5.089323156784e-1 1.734046605073e-1 5.090952636485e-1 4.797909761611e-2 3.253184574368e-2 1.863691857800e-3 3.299861514797e-2 4.697650147363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998421905285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796898305160e-1 5.168801412972e-1 4.507524354306e-1 7.588590888636e-1 4.445848704942e-1 5.028176466502e-1 1.771445269073e-1 5.038597619377e-1 4.789908638484e-2 3.248643454290e-2 2.554704719946e-3 3.442755993775e-2 4.646581760265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997532803839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810345271515e-1 5.170801441758e-1 4.434471918674e-1 7.606335608710e-1 4.447450339426e-1 5.057849336953e-1 1.743388252828e-1 5.079474252527e-1 4.734036012065e-2 3.231185554607e-2 2.402082728282e-3 3.306901184829e-2 4.739785135671e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994266362264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208812903157e0 4.041608711831e-1 1.171120249925e0 1.136940222740e0 1.873408181709e0 1.443182335254e-1 7.666027551418e-2 -6.900926695523e-2 5.204600255399e-3 1.694296170971e-2 1.254146429773e-2 9.628112526925e-3 3.537552676679e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991789122254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210859467203e0 4.026938782514e-1 1.695190756629e0 1.131226729727e0 1.355451628161e0 -1.462258123970e-2 7.381221061119e-2 8.989604241520e-2 3.911097460369e-3 1.127115696575e-2 1.261286456730e-2 1.481327532726e-2 4.672596175636e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979157377339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194362077805e0 4.121683091339e-1 1.690416807603e0 1.127473778708e0 1.342464968224e0 -9.335846204783e-3 7.686042927377e-2 9.685391326921e-2 3.882918785208e-3 1.149126077089e-2 1.287987429690e-2 1.505070878874e-2 4.588176884336e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993384401521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208015845024e0 4.043838960843e-1 1.169034759588e0 1.140555611141e0 1.870415822687e0 1.428794071757e-1 7.781756221110e-2 -6.774239169071e-2 5.268684032577e-3 1.714512616148e-2 1.236354146824e-2 9.741088509857e-3 3.505449129124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996250070093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227382147370e0 3.939892424316e-1 1.689970164314e0 1.140181684039e0 1.353549901265e0 -1.443821694756e-2 7.366817199098e-2 8.520638895505e-2 3.997602387607e-3 1.109272686799e-2 1.234445899142e-2 1.456169371925e-2 4.744104708155e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988153440291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206815028929e0 4.046073458498e-1 1.695015748655e0 1.127388341863e0 1.346352148142e0 -1.185166462968e-2 7.631518228467e-2 9.550049153495e-2 4.193050395682e-3 1.123051404453e-2 1.291615540589e-2 1.482033273600e-2 4.850765080418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994191653313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226086090815e0 3.953772023989e-1 1.171359659608e0 1.138336089888e0 1.869760477568e0 1.395593600632e-1 7.450472030294e-2 -6.762411572477e-2 4.878453120308e-3 1.665414177523e-2 1.251744000917e-2 9.173117748200e-3 3.609015739912e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995171192149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221216033962e0 3.992159916117e-1 1.660321902939e0 1.125520141727e0 1.395006019249e0 -5.809753680904e-3 7.590268029493e-2 7.587006355190e-2 3.764330682845e-3 1.145087770179e-2 1.236430656854e-2 1.549469696693e-2 4.853900574503e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955066673644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.165730225329e0 4.282311589676e-1 1.133161416342e0 1.110370434036e0 1.842007769704e0 1.844801109816e-1 8.687445725764e-2 -4.706059754165e-2 5.362764579548e-3 1.735063216900e-2 1.487885604652e-2 9.547136535568e-3 4.132309237579e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986760313689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208600905269e0 4.057393161926e-1 1.664471508511e0 1.120110916579e0 1.379838345625e0 -4.516739826878e-3 8.042643419654e-2 8.356836311100e-2 3.902766696439e-3 1.158473059378e-2 1.246375263594e-2 1.569342643941e-2 4.876587665682e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977800633500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199529544898e0 4.105881868796e-1 1.681333874612e0 1.115676624821e0 1.363057094988e0 -6.973459798417e-3 7.822382144807e-2 8.879311758506e-2 3.736754792962e-3 1.149118487659e-2 1.260673722730e-2 1.527232293426e-2 4.464828235996e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976940344999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191500460124e0 4.139546432804e-1 1.699010189418e0 1.114358279691e0 1.336632676248e0 -9.432057703702e-3 7.945678978197e-2 1.029629989880e-1 4.071804857945e-3 1.138082094585e-2 1.317463114000e-2 1.509489027668e-2 4.774217949973e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970209447314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188716746349e0 4.163254261533e-1 1.682688681244e0 1.111946914378e0 1.341950510487e0 -5.287583473523e-3 8.080005256917e-2 1.042994055118e-1 4.130809251123e-3 1.151395367666e-2 1.315396387955e-2 1.519928511600e-2 4.771282171644e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971690479704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187408814323e0 4.165529294483e-1 1.682613686739e0 1.109044792157e0 1.347409728708e0 -3.891464565421e-3 8.016726898044e-2 1.035839636092e-1 4.049621812689e-3 1.142204540347e-2 1.346643575571e-2 1.507172332065e-2 4.790934012131e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001833102256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235303193711e0 3.900636373996e-1 1.693336110647e0 1.141409386999e0 1.360605256100e0 -1.678925711427e-2 7.200847219223e-2 7.963563150762e-2 3.843506930743e-3 1.104271216360e-2 1.217908171802e-2 1.450017210191e-2 4.695197899214e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984756087254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210443253027e0 4.032338631317e-1 1.166160665556e0 1.127751466523e0 1.857220197575e0 1.531906310341e-1 7.806127768160e-2 -5.966355182612e-2 5.252594311241e-3 1.668060055945e-2 1.325849563774e-2 9.214543008384e-3 3.952051034617e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990182425170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218174254136e0 3.991653938552e-1 1.180216676294e0 1.126102355066e0 1.860670915852e0 1.474623260739e-1 7.500721950517e-2 -6.428691282890e-2 5.143413804170e-3 1.644594003971e-2 1.305919822917e-2 9.207884924814e-3 3.813760220722e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969352972398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183103862551e0 4.185940719884e-1 1.676649184669e0 1.120149530371e0 1.337014123582e0 -7.469379891842e-4 7.991589848898e-2 1.055442140785e-1 4.191297417011e-3 1.154132198559e-2 1.349109359938e-2 1.509502206761e-2 4.810289589271e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.730210760428e-2" y3="-2.201433595689e-2" z3="5.783283748715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187798194334e0" y3="6.856930285604e-1" z3="-2.332689754339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162814570884e0" y3="2.126637690895e0" z3="-2.828740153190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.175750277907e-2" y3="2.883052315402e0" z3="6.506835257165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520781724631e0" y3="-7.897676243696e-3" z3="1.066876241595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275253474639e0" y3="6.825795198594e-1" z3="-1.855288907842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278748867641e0" y3="2.184449584017e0" z3="-1.158217026481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514588575863e0" y3="2.864437949852e0" z3="2.084147023256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955770709174e0" y3="1.530221634447e-2" z3="1.026939406366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714571869846e0" y3="7.185722804620e-1" z3="7.300576718782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688701884149e0" y3="2.139495781231e0" z3="9.147370729127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906360651387e0" y3="2.887690827203e0" z3="-1.245416340858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377740056247e0" y3="-1.747313031110e-2" z3="2.658107342877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183058970502e0" y3="6.902903795060e-1" z3="-4.393707129782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205365338562e0" y3="2.140019776939e0" z3="-2.765857954577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401135232964e0" y3="2.875702232925e0" z3="7.567198622278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880306958970e0" y3="-1.867339713888e-2" z3="1.125893642510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642496451197e0" y3="6.845257396003e-1" z3="-1.956389262277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653195247805e0" y3="2.184634313076e0" z3="-7.693952406443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867418887253e0" y3="2.857852759724e0" z3="3.307556392095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230019360386e1" y3="-9.848370231912e-3" z3="2.094074235533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106532006440e1" y3="7.021507536976e-1" z3="2.010900396349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106648117160e1" y3="2.143522679336e0" z3="3.049718961410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227380625713e1" y3="2.868387259538e0" z3="3.165663506462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471823526301e1" y3="1.073783361737e-2" z3="-5.666638908334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351511879519e1" y3="6.921491604768e-1" z3="1.043316844268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348104580492e1" y3="2.146847812692e0" z3="-7.668946031380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475509187875e1" y3="2.900642304919e0" z3="-8.690513807069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724378816908e1" y3="-2.630275966993e-2" z3="-2.617082260046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594532270034e1" y3="7.383774760522e-1" z3="-3.121527950810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599524505783e1" y3="2.160685652043e0" z3="-2.098192079401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719305714534e1" y3="2.826712574209e0" z3="7.917049687489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969586013157e1" y3="1.549689119718e-2" z3="6.948915363532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846660587213e1" y3="7.299015647909e-1" z3="-3.081025300861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842274027901e1" y3="2.104161641693e0" z3="-4.626802671995e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964788181856e1" y3="2.859976393328e0" z3="-1.970209038991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282427927700e-2" y3="4.244139131620e0" z3="2.739132209597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235620988380e0" y3="4.954179075526e0" z3="2.896829051548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231119467487e0" y3="6.382942939299e0" z3="3.825694949587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.207800000413e-3" y3="7.091535144805e0" z3="4.005022108740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493149888963e0" y3="4.274758310828e0" z3="3.685784944420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251152523763e0" y3="4.977884209044e0" z3="3.911712177865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237754148060e0" y3="6.374360946545e0" z3="4.161034610525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468707618635e0" y3="7.111829746761e0" z3="3.344233130674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936026913848e0" y3="4.291284714654e0" z3="2.521881640251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715857697088e0" y3="4.984006926576e0" z3="3.913534101525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723052644758e0" y3="6.405148645239e0" z3="3.103629642258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921357659577e0" y3="7.076004870455e0" z3="7.757112099695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387687296833e0" y3="4.244724046692e0" z3="2.580696579102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151342373382e0" y3="4.969649312404e0" z3="2.655729219550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161943030653e0" y3="6.392164533155e0" z3="1.716969244312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386742313889e0" y3="7.060549495966e0" z3="6.453223953485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847525904549e0" y3="4.261876131483e0" z3="4.652494760009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617151493811e0" y3="4.963268721835e0" z3="3.787120948744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610065724924e0" y3="6.369696141304e0" z3="2.574893814187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847489525925e0" y3="7.061073146002e0" z3="1.936098200696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229442501867e1" y3="4.263636024223e0" z3="4.416759128708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107196932582e1" y3="4.977204400283e0" z3="5.167207665271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105397075001e1" y3="6.396657592945e0" z3="3.923707788914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230001722546e1" y3="7.121373447447e0" z3="3.333717725416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475407147583e1" y3="4.308816496587e0" z3="2.737157988658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353993676414e1" y3="4.992202937327e0" z3="4.134153663100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353596890388e1" y3="6.403015535584e0" z3="4.345581676958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476923119755e1" y3="7.100178506740e0" z3="3.467259456617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721659860864e1" y3="4.261354076902e0" z3="1.528937995596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598558939917e1" y3="4.988199422236e0" z3="2.323590881140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597357625227e1" y3="6.388425515785e0" z3="2.395857617284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717878854366e1" y3="7.119371011377e0" z3="-1.031955036777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967112730013e1" y3="4.266357487472e0" z3="1.648500051090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843112890653e1" y3="4.934960218797e0" z3="1.682211089853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847281989627e1" y3="6.368478446999e0" z3="-7.474926361501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968690468235e1" y3="7.102044377912e0" z3="2.351925530657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.110679011043e-2" y3="8.486706165678e0" z3="2.528276919128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229523916125e0" y3="9.215380498403e0" z3="2.556361233653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231045746933e0" y3="1.065093995284e1" z3="2.174464390890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.962963612919e-2" y3="1.137596064875e1" z3="9.493367474173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443991960217e0" y3="8.477247264527e0" z3="1.676888653950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203170364359e0" y3="9.178811327822e0" z3="-6.214729213958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229506111898e0" y3="1.066087337832e1" z3="-1.623793531042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491934211131e0" y3="1.136275092482e1" z3="1.202898749809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896405030947e0" y3="8.479073978321e0" z3="-3.314522386882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.636960107020e0" y3="9.225560035412e0" z3="-1.952301711062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690197423664e0" y3="1.065924356526e1" z3="9.819827492662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916943435766e0" y3="1.134222183260e1" z3="2.402596291394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412798555236e0" y3="8.491278007551e0" z3="-2.260382210593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154108796944e0" y3="9.255671595713e0" z3="-3.385574763089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152469387869e0" y3="1.065554629939e1" z3="9.703406704341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363135189043e0" y3="1.132417265386e1" z3="2.546748991600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835020048407e0" y3="8.475269328975e0" z3="-1.829069571585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621802565884e0" y3="9.233435807143e0" z3="6.026576849485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612283827389e0" y3="1.060137017500e1" z3="1.898429152550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857150827798e0" y3="1.131732632085e1" z3="2.370622365957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232096773639e1" y3="8.465116600074e0" z3="2.651843499289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163180518e1" y3="9.219742358077e0" z3="-2.786320446788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108290440225e1" y3="1.065221930936e1" z3="4.369138379539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228607959260e1" y3="1.134976168818e1" z3="1.225604466618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479521507980e1" y3="8.501509733431e0" z3="1.269787680531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356324216330e1" y3="9.146065942938e0" z3="-2.206605714559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353880030028e1" y3="1.069397223330e1" z3="-2.234121791081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477733564630e1" y3="1.137853858682e1" z3="5.797982038416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721556362509e1" y3="8.550114594120e0" z3="1.440473822097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598775581828e1" y3="9.235229456836e0" z3="1.168368724234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598992681641e1" y3="1.066393415907e1" z3="6.520388122980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722757210147e1" y3="1.133824510264e1" z3="1.219816725036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966239146845e1" y3="8.505750989295e0" z3="2.499443870924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842886103232e1" y3="9.225013728909e0" z3="2.213693563836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843192953839e1" y3="1.064990015076e1" z3="2.499406628865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967278132994e1" y3="1.136070520769e1" z3="2.622948750922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.766360681697e-3" y3="1.275607947473e1" z3="5.703701503353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204220870831e0" y3="1.349368285590e1" z3="1.689455320162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222244341789e0" y3="1.489692709073e1" z3="4.720602537738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.011549307763e-2" y3="1.561786436385e1" z3="-3.396025462875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496522976202e0" y3="1.275667698738e1" z3="1.884179076545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265616734233e0" y3="1.343894522133e1" z3="-1.931077622308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285780607556e0" y3="1.490410950991e1" z3="-3.324649532174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497355416948e0" y3="1.562099056140e1" z3="6.472218742871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917027213951e0" y3="1.275694069042e1" z3="3.866267006085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695118252573e0" y3="1.346876494616e1" z3="3.048590398967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689920067182e0" y3="1.490448735491e1" z3="2.541851266531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921119579927e0" y3="1.560508954656e1" z3="3.040799144770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376619376536e0" y3="1.274718754808e1" z3="3.917037106997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152766823570e0" y3="1.346331935181e1" z3="4.180600100243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158892841268e0" y3="1.488060684879e1" z3="3.423554746598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382121110917e0" y3="1.555345664504e1" z3="1.846863354803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850095060084e0" y3="1.272847393426e1" z3="3.115521040291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604257527192e0" y3="1.345030214743e1" z3="3.310323352179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586201841276e0" y3="1.485004409137e1" z3="1.865042722635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812625808466e0" y3="1.556859193885e1" z3="-1.846399543470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229654938642e1" y3="1.274454431798e1" z3="3.189379143857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106765693618e1" y3="1.342071961851e1" z3="2.866348862476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109319392807e1" y3="1.482627430532e1" z3="-8.293735418506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233260672449e1" y3="1.556555880751e1" z3="4.815608642420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473269100405e1" y3="1.277721709211e1" z3="2.034607902799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353051079447e1" y3="1.347007404121e1" z3="2.915035869184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352141646027e1" y3="1.490325285732e1" z3="2.215660220807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477150901006e1" y3="1.563225492521e1" z3="2.578748933259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725294237787e1" y3="1.277818233408e1" z3="-8.749329938304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596228691197e1" y3="1.352291763776e1" z3="-2.600471413864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599549605752e1" y3="1.494380453112e1" z3="2.735617313769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722068198934e1" y3="1.561973605313e1" z3="3.020093252569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968234558858e1" y3="1.278503220935e1" z3="2.614682999633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847927712261e1" y3="1.350331481360e1" z3="2.068624589733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846357170033e1" y3="1.489969379610e1" z3="2.555461094509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969106751732e1" y3="1.560782048718e1" z3="1.942191726703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.073057918561e-3" y3="1.709052123300e1" z3="-1.803584427911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227072726358e0" y3="1.775958160266e1" z3="2.002414036881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212095854145e0" y3="1.916657347909e1" z3="2.634847470112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.686525364327e-2" y3="1.986221290384e1" z3="1.968843126721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482130846713e0" y3="1.702483195482e1" z3="1.560969047646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274188442887e0" y3="1.776345915340e1" z3="7.961350936278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270972871535e0" y3="1.914391550222e1" z3="1.932013095911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510363687963e0" y3="1.985835314808e1" z3="2.298285669310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909173873477e0" y3="1.700241242666e1" z3="2.262076892972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711245976104e0" y3="1.772662982896e1" z3="2.614985059599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723470457299e0" y3="1.915113010101e1" z3="2.445196411880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950272872527e0" y3="1.986989475641e1" z3="1.853505216737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401751395580e0" y3="1.697545138514e1" z3="-1.737964628530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124386993233e0" y3="1.772648908611e1" z3="-1.031829016329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164152023808e0" y3="1.916503383370e1" z3="1.151293532218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383170080854e0" y3="1.984496956372e1" z3="9.462449240040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847468682207e0" y3="1.702781999084e1" z3="-2.141320688199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640250063126e0" y3="1.772942380927e1" z3="1.688050636819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630644465466e0" y3="1.912622785908e1" z3="8.222799895774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860261632520e0" y3="1.983053291803e1" z3="1.423128677592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229617804977e1" y3="1.698166212637e1" z3="-2.812819021160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105796939226e1" y3="1.771568080917e1" z3="-3.389458168765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108152667649e1" y3="1.911759554098e1" z3="9.888350591272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231098786364e1" y3="1.984700205579e1" z3="1.212538992225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479132057231e1" y3="1.702766276640e1" z3="1.726782379854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357922371321e1" y3="1.774057903379e1" z3="-2.057573450422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354011867148e1" y3="1.917633107119e1" z3="3.432303390864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475155162037e1" y3="1.987139302440e1" z3="4.435423998419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722707848994e1" y3="1.703524344367e1" z3="3.393310442804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599990817252e1" y3="1.773781735193e1" z3="2.531240250969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600135714337e1" y3="1.915550256250e1" z3="1.069019777082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721403862797e1" y3="1.982933429333e1" z3="8.498744323123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968973086623e1" y3="1.704227253600e1" z3="2.485425927601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845609384853e1" y3="1.774446131983e1" z3="3.308565018224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844844788933e1" y3="1.915431880829e1" z3="2.511530970423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967615720904e1" y3="1.987499363676e1" z3="2.227388597723e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123406640976e-1" y3="1.646617464316e1" z3="-1.509988362620e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.688276346876e0" y3="1.730620885017e1" z3="-1.396975006078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300775665325e1" y3="1.734953081559e1" z3="-1.494542286119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402864917339e0" y3="1.406850603151e1" z3="-1.515553219513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044343319173e1" y3="1.506634963986e1" z3="-1.395856773544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660020913734e1" y3="1.320903855221e1" z3="-1.308541346264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.212813870565e0" y3="9.870880484302e0" z3="-1.380199908490e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.886693413098e0" y3="8.928123385871e0" z3="-1.543326503330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354890069690e1" y3="9.925406717708e0" z3="-1.439315015540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.123003486863e0" y3="8.804481343381e0" z3="-1.517877403849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042951003887e1" y3="8.800179772326e0" z3="-1.490789381193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784016060225e1" y3="6.723577097042e0" z3="-1.338159996119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.825519100289e0" y3="2.572734295723e0" z3="-1.486575282402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490144251176e0" y3="2.610704153867e0" z3="-1.440112351635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402799631216e1" y3="2.609402252132e0" z3="-1.348923751728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302299761326e0" y3="1.468901584763e0" z3="-1.401167042988e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.721093484431e0" y3="1.511772029701e0" z3="-1.387263370229e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659907315348e1" y3="3.018351075124e-1" z3="-1.525525106641e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0173,-.022,.0578;-1.1878,.6857,-.0233;-1.1628,2.1266,-.2829;.0318,2.8831,.0651;2.5208,-.0079,.1067;1.2753,.6826,-.1855;1.2787,2.1844,-.1158;2.5146,2.8644,.2084;4.9558,.0153,.1027;3.7146,.7186,.073;3.6887,2.1395,.0915;4.9064,2.8877,-.1245;7.3777,-.0175,.0027;6.1831,.6903,-.0439;6.2054,2.14,-.2766;7.4011,2.8757,.0757;9.8803,-.0187,.1126;8.6425,.6845,-.1956;8.6532,2.1846,-.0769;9.8674,2.8579,.3308;12.3002,-.0098,.2094;11.0653,.7022,.2011;11.0665,2.1435,.305;12.2738,2.8684,.3166;14.7182,.0107,-.0057;13.5151,.6921,.1043;13.481,2.1468,-.0767;14.7551,2.9006,-.0869;17.2438,-.0263,-.2617;15.9453,.7384,-.3122;15.9952,2.1607,-.021;17.1931,2.8267,.0792;19.6959,.0155,.0695;18.4666,.7299,-.0308;18.4227,2.1042,-.0046;19.6479,2.86,-.197;.0128,4.2441,.2739;-1.2356,4.9542,.2897;-1.2311,6.3829,.3826;-.0042,7.0915,.4005;2.4931,4.2748,.3686;1.2512,4.9779,.3912;1.2378,6.3744,.4161;2.4687,7.1118,.3344;4.936,4.2913,.2522;3.7159,4.984,.3914;3.7231,6.4051,.3104;4.9214,7.076,.0776;7.3877,4.2447,.2581;6.1513,4.9696,.2656;6.1619,6.3922,.1717;7.3867,7.0605,.0645;9.8475,4.2619,.4652;8.6172,4.9633,.3787;8.6101,6.3697,.2575;9.8475,7.0611,.1936;12.2944,4.2636,.4417;11.072,4.9772,.5167;11.054,6.3967,.3924;12.3,7.1214,.3334;14.7541,4.3088,.2737;13.5399,4.9922,.4134;13.536,6.403,.4346;14.7692,7.1002,.3467;17.2166,4.2614,.1529;15.9856,4.9882,.2324;15.9736,6.3884,.2396;17.1788,7.1194,-.1032;19.6711,4.2664,.1649;18.4311,4.935,.1682;18.4728,6.3685,-.0747;19.6869,7.102,.2352;-.0311,8.4867,.2528;-1.2295,9.2154,.2556;-1.231,10.6509,.2174;-.0196,11.376,.0949;2.444,8.4772,.1677;1.2032,9.1788,-.0621;1.2295,10.6609,-.1624;2.4919,11.3628,.1203;4.8964,8.4791,-.3315;3.637,9.2256,-.1952;3.6902,10.6592,.0982;4.9169,11.3422,.2403;7.4128,8.4913,-.226;6.1541,9.2557,-.3386;6.1525,10.6555,.097;7.3631,11.3242,.2547;9.835,8.4753,-.1829;8.6218,9.2334,.0603;8.6123,10.6014,.1898;9.8572,11.3173,.2371;12.321,8.4651,.0265;11.1116,9.2197,-.2786;11.0829,10.6522,.0437;12.2861,11.3498,.1226;14.7952,8.5015,.127;13.5632,9.1461,-.2207;13.5388,10.694,-.2234;14.7773,11.3785,.058;17.2156,8.5501,.144;15.9878,9.2352,.1168;15.9899,10.6639,.0652;17.2276,11.3382,.122;19.6624,8.5058,.2499;18.4289,9.225,.2214;18.4319,10.6499,.2499;19.6728,11.3607,.2623;-.0028,12.7561,.057;-1.2042,13.4937,.1689;-1.2222,14.8969,.0472;-.0101,15.6179,-.3396;2.4965,12.7567,.1884;1.2656,13.4389,-.1931;1.2858,14.9041,-.3325;2.4974,15.621,.0647;4.917,12.7569,.3866;3.6951,13.4688,.3049;3.6899,14.9045,.2542;4.9211,15.6051,.3041;7.3766,12.7472,.3917;6.1528,13.4633,.4181;6.1589,14.8806,.3424;7.3821,15.5535,.1847;9.8501,12.7285,.3116;8.6043,13.4503,.331;8.5862,14.85,.1865;9.8126,15.5686,-.1846;12.2965,12.7445,.3189;11.0677,13.4207,.2866;11.0932,14.8263,-.0829;12.3326,15.5656,.0482;14.7327,12.7772,.2035;13.5305,13.4701,.2915;13.5214,14.9033,.2216;14.7715,15.6323,.2579;17.2529,12.7782,-.0875;15.9623,13.5229,-.026;15.9955,14.9438,.2736;17.2207,15.6197,.302;19.6823,12.785,.2615;18.4793,13.5033,.2069;18.4636,14.8997,.2555;19.6911,15.6078,.1942;.0071,17.0905,-.1804;-1.2271,17.7596,.2002;-1.2121,19.1666,.2635;.0269,19.8622,.1969;2.4821,17.0248,.1561;1.2742,17.7635,.0796;1.271,19.1439,.1932;2.5104,19.8584,.2298;4.9092,17.0024,.2262;3.7112,17.7266,.2615;3.7235,19.1511,.2445;4.9503,19.8699,.1854;7.4018,16.9755,-.1738;6.1244,17.7265,-.1032;6.1642,19.165,.1151;7.3832,19.845,.0946;9.8475,17.0278,-.0214;8.6403,17.7294,.0169;8.6306,19.1262,.0822;9.8603,19.8305,.1423;12.2962,16.9817,-.2813;11.058,17.7157,-.0339;11.0815,19.1176,.0989;12.311,19.847,.1213;14.7913,17.0277,.1727;13.5792,17.7406,-.2058;13.5401,19.1763,.0343;14.7516,19.8714,.0444;17.2271,17.0352,.3393;15.9999,17.7378,.2531;16.0014,19.1555,.1069;17.214,19.8293,.085;19.6897,17.0423,.2485;18.4561,17.7445,.3309;18.4484,19.1543,.2512;19.6762,19.875,.2227;-.1123,16.4662,-1.51;6.6883,17.3062,-1.397;13.0078,17.3495,-1.4945;1.4029,14.0685,-1.5156;10.4434,15.0663,-1.3959;16.6002,13.209,-1.3085;1.2128,9.8709,-1.3802;6.8867,8.9281,-1.5433;13.5489,9.9254,-1.4393;4.123,8.8045,-1.5179;10.4295,8.8002,-1.4908;17.8402,6.7236,-1.3382;-1.8255,2.5727,-1.4866;5.4901,2.6107,-1.4401;14.028,2.6094,-1.3489;1.3023,1.4689,-1.4012;8.7211,1.5118,-1.3873;16.5991,.3018,-1.5255;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="114">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.730210760428e-2" y3="-2.201433595689e-2" z3="5.783283748715e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187798194334e0" y3="6.856930285604e-1" z3="-2.332689754339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162814570884e0" y3="2.126637690895e0" z3="-2.828740153190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.175750277907e-2" y3="2.883052315402e0" z3="6.506835257165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520781724631e0" y3="-7.897676243696e-3" z3="1.066876241595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275253474639e0" y3="6.825795198594e-1" z3="-1.855288907842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278748867641e0" y3="2.184449584017e0" z3="-1.158217026481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514588575863e0" y3="2.864437949852e0" z3="2.084147023256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955770709174e0" y3="1.530221634447e-2" z3="1.026939406366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714571869846e0" y3="7.185722804620e-1" z3="7.300576718782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688701884149e0" y3="2.139495781231e0" z3="9.147370729127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906360651387e0" y3="2.887690827203e0" z3="-1.245416340858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377740056247e0" y3="-1.747313031110e-2" z3="2.658107342877e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183058970502e0" y3="6.902903795060e-1" z3="-4.393707129782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205365338562e0" y3="2.140019776939e0" z3="-2.765857954577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401135232964e0" y3="2.875702232925e0" z3="7.567198622278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880306958970e0" y3="-1.867339713888e-2" z3="1.125893642510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642496451197e0" y3="6.845257396003e-1" z3="-1.956389262277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653195247805e0" y3="2.184634313076e0" z3="-7.693952406443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867418887253e0" y3="2.857852759724e0" z3="3.307556392095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230019360386e1" y3="-9.848370231912e-3" z3="2.094074235533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106532006440e1" y3="7.021507536976e-1" z3="2.010900396349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106648117160e1" y3="2.143522679336e0" z3="3.049718961410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227380625713e1" y3="2.868387259538e0" z3="3.165663506462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471823526301e1" y3="1.073783361737e-2" z3="-5.666638908334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351511879519e1" y3="6.921491604768e-1" z3="1.043316844268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348104580492e1" y3="2.146847812692e0" z3="-7.668946031380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475509187875e1" y3="2.900642304919e0" z3="-8.690513807069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724378816908e1" y3="-2.630275966993e-2" z3="-2.617082260046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594532270034e1" y3="7.383774760522e-1" z3="-3.121527950810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599524505783e1" y3="2.160685652043e0" z3="-2.098192079401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719305714534e1" y3="2.826712574209e0" z3="7.917049687489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969586013157e1" y3="1.549689119718e-2" z3="6.948915363532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846660587213e1" y3="7.299015647909e-1" z3="-3.081025300861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842274027901e1" y3="2.104161641693e0" z3="-4.626802671995e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964788181856e1" y3="2.859976393328e0" z3="-1.970209038991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282427927700e-2" y3="4.244139131620e0" z3="2.739132209597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235620988380e0" y3="4.954179075526e0" z3="2.896829051548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231119467487e0" y3="6.382942939299e0" z3="3.825694949587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.207800000413e-3" y3="7.091535144805e0" z3="4.005022108740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493149888963e0" y3="4.274758310828e0" z3="3.685784944420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251152523763e0" y3="4.977884209044e0" z3="3.911712177865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237754148060e0" y3="6.374360946545e0" z3="4.161034610525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468707618635e0" y3="7.111829746761e0" z3="3.344233130674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936026913848e0" y3="4.291284714654e0" z3="2.521881640251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715857697088e0" y3="4.984006926576e0" z3="3.913534101525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723052644758e0" y3="6.405148645239e0" z3="3.103629642258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921357659577e0" y3="7.076004870455e0" z3="7.757112099695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387687296833e0" y3="4.244724046692e0" z3="2.580696579102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151342373382e0" y3="4.969649312404e0" z3="2.655729219550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161943030653e0" y3="6.392164533155e0" z3="1.716969244312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386742313889e0" y3="7.060549495966e0" z3="6.453223953485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847525904549e0" y3="4.261876131483e0" z3="4.652494760009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617151493811e0" y3="4.963268721835e0" z3="3.787120948744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610065724924e0" y3="6.369696141304e0" z3="2.574893814187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847489525925e0" y3="7.061073146002e0" z3="1.936098200696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229442501867e1" y3="4.263636024223e0" z3="4.416759128708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107196932582e1" y3="4.977204400283e0" z3="5.167207665271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105397075001e1" y3="6.396657592945e0" z3="3.923707788914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230001722546e1" y3="7.121373447447e0" z3="3.333717725416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475407147583e1" y3="4.308816496587e0" z3="2.737157988658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353993676414e1" y3="4.992202937327e0" z3="4.134153663100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353596890388e1" y3="6.403015535584e0" z3="4.345581676958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476923119755e1" y3="7.100178506740e0" z3="3.467259456617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721659860864e1" y3="4.261354076902e0" z3="1.528937995596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598558939917e1" y3="4.988199422236e0" z3="2.323590881140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597357625227e1" y3="6.388425515785e0" z3="2.395857617284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717878854366e1" y3="7.119371011377e0" z3="-1.031955036777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967112730013e1" y3="4.266357487472e0" z3="1.648500051090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843112890653e1" y3="4.934960218797e0" z3="1.682211089853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847281989627e1" y3="6.368478446999e0" z3="-7.474926361501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968690468235e1" y3="7.102044377912e0" z3="2.351925530657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.110679011043e-2" y3="8.486706165678e0" z3="2.528276919128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229523916125e0" y3="9.215380498403e0" z3="2.556361233653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231045746933e0" y3="1.065093995284e1" z3="2.174464390890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.962963612919e-2" y3="1.137596064875e1" z3="9.493367474173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443991960217e0" y3="8.477247264527e0" z3="1.676888653950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203170364359e0" y3="9.178811327822e0" z3="-6.214729213958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229506111898e0" y3="1.066087337832e1" z3="-1.623793531042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491934211131e0" y3="1.136275092482e1" z3="1.202898749809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896405030947e0" y3="8.479073978321e0" z3="-3.314522386882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.636960107020e0" y3="9.225560035412e0" z3="-1.952301711062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690197423664e0" y3="1.065924356526e1" z3="9.819827492662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916943435766e0" y3="1.134222183260e1" z3="2.402596291394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412798555236e0" y3="8.491278007551e0" z3="-2.260382210593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154108796944e0" y3="9.255671595713e0" z3="-3.385574763089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152469387869e0" y3="1.065554629939e1" z3="9.703406704341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363135189043e0" y3="1.132417265386e1" z3="2.546748991600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835020048407e0" y3="8.475269328975e0" z3="-1.829069571585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621802565884e0" y3="9.233435807143e0" z3="6.026576849485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612283827389e0" y3="1.060137017500e1" z3="1.898429152550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857150827798e0" y3="1.131732632085e1" z3="2.370622365957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232096773639e1" y3="8.465116600074e0" z3="2.651843499289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163180518e1" y3="9.219742358077e0" z3="-2.786320446788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108290440225e1" y3="1.065221930936e1" z3="4.369138379539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228607959260e1" y3="1.134976168818e1" z3="1.225604466618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479521507980e1" y3="8.501509733431e0" z3="1.269787680531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356324216330e1" y3="9.146065942938e0" z3="-2.206605714559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353880030028e1" y3="1.069397223330e1" z3="-2.234121791081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477733564630e1" y3="1.137853858682e1" z3="5.797982038416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721556362509e1" y3="8.550114594120e0" z3="1.440473822097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598775581828e1" y3="9.235229456836e0" z3="1.168368724234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598992681641e1" y3="1.066393415907e1" z3="6.520388122980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722757210147e1" y3="1.133824510264e1" z3="1.219816725036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966239146845e1" y3="8.505750989295e0" z3="2.499443870924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842886103232e1" y3="9.225013728909e0" z3="2.213693563836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843192953839e1" y3="1.064990015076e1" z3="2.499406628865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967278132994e1" y3="1.136070520769e1" z3="2.622948750922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.766360681697e-3" y3="1.275607947473e1" z3="5.703701503353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204220870831e0" y3="1.349368285590e1" z3="1.689455320162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222244341789e0" y3="1.489692709073e1" z3="4.720602537738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.011549307763e-2" y3="1.561786436385e1" z3="-3.396025462875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496522976202e0" y3="1.275667698738e1" z3="1.884179076545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265616734233e0" y3="1.343894522133e1" z3="-1.931077622308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285780607556e0" y3="1.490410950991e1" z3="-3.324649532174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497355416948e0" y3="1.562099056140e1" z3="6.472218742871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917027213951e0" y3="1.275694069042e1" z3="3.866267006085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695118252573e0" y3="1.346876494616e1" z3="3.048590398967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689920067182e0" y3="1.490448735491e1" z3="2.541851266531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921119579927e0" y3="1.560508954656e1" z3="3.040799144770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376619376536e0" y3="1.274718754808e1" z3="3.917037106997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152766823570e0" y3="1.346331935181e1" z3="4.180600100243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158892841268e0" y3="1.488060684879e1" z3="3.423554746598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382121110917e0" y3="1.555345664504e1" z3="1.846863354803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850095060084e0" y3="1.272847393426e1" z3="3.115521040291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604257527192e0" y3="1.345030214743e1" z3="3.310323352179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586201841276e0" y3="1.485004409137e1" z3="1.865042722635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812625808466e0" y3="1.556859193885e1" z3="-1.846399543470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229654938642e1" y3="1.274454431798e1" z3="3.189379143857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106765693618e1" y3="1.342071961851e1" z3="2.866348862476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109319392807e1" y3="1.482627430532e1" z3="-8.293735418506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233260672449e1" y3="1.556555880751e1" z3="4.815608642420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473269100405e1" y3="1.277721709211e1" z3="2.034607902799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353051079447e1" y3="1.347007404121e1" z3="2.915035869184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352141646027e1" y3="1.490325285732e1" z3="2.215660220807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477150901006e1" y3="1.563225492521e1" z3="2.578748933259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725294237787e1" y3="1.277818233408e1" z3="-8.749329938304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596228691197e1" y3="1.352291763776e1" z3="-2.600471413864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599549605752e1" y3="1.494380453112e1" z3="2.735617313769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722068198934e1" y3="1.561973605313e1" z3="3.020093252569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968234558858e1" y3="1.278503220935e1" z3="2.614682999633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847927712261e1" y3="1.350331481360e1" z3="2.068624589733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846357170033e1" y3="1.489969379610e1" z3="2.555461094509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969106751732e1" y3="1.560782048718e1" z3="1.942191726703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.073057918561e-3" y3="1.709052123300e1" z3="-1.803584427911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227072726358e0" y3="1.775958160266e1" z3="2.002414036881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212095854145e0" y3="1.916657347909e1" z3="2.634847470112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.686525364327e-2" y3="1.986221290384e1" z3="1.968843126721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482130846713e0" y3="1.702483195482e1" z3="1.560969047646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274188442887e0" y3="1.776345915340e1" z3="7.961350936278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270972871535e0" y3="1.914391550222e1" z3="1.932013095911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510363687963e0" y3="1.985835314808e1" z3="2.298285669310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909173873477e0" y3="1.700241242666e1" z3="2.262076892972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711245976104e0" y3="1.772662982896e1" z3="2.614985059599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723470457299e0" y3="1.915113010101e1" z3="2.445196411880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950272872527e0" y3="1.986989475641e1" z3="1.853505216737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401751395580e0" y3="1.697545138514e1" z3="-1.737964628530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124386993233e0" y3="1.772648908611e1" z3="-1.031829016329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164152023808e0" y3="1.916503383370e1" z3="1.151293532218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383170080854e0" y3="1.984496956372e1" z3="9.462449240040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847468682207e0" y3="1.702781999084e1" z3="-2.141320688199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640250063126e0" y3="1.772942380927e1" z3="1.688050636819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630644465466e0" y3="1.912622785908e1" z3="8.222799895774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860261632520e0" y3="1.983053291803e1" z3="1.423128677592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229617804977e1" y3="1.698166212637e1" z3="-2.812819021160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105796939226e1" y3="1.771568080917e1" z3="-3.389458168765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108152667649e1" y3="1.911759554098e1" z3="9.888350591272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231098786364e1" y3="1.984700205579e1" z3="1.212538992225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479132057231e1" y3="1.702766276640e1" z3="1.726782379854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357922371321e1" y3="1.774057903379e1" z3="-2.057573450422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354011867148e1" y3="1.917633107119e1" z3="3.432303390864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475155162037e1" y3="1.987139302440e1" z3="4.435423998419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722707848994e1" y3="1.703524344367e1" z3="3.393310442804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599990817252e1" y3="1.773781735193e1" z3="2.531240250969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600135714337e1" y3="1.915550256250e1" z3="1.069019777082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721403862797e1" y3="1.982933429333e1" z3="8.498744323123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968973086623e1" y3="1.704227253600e1" z3="2.485425927601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845609384853e1" y3="1.774446131983e1" z3="3.308565018224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844844788933e1" y3="1.915431880829e1" z3="2.511530970423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967615720904e1" y3="1.987499363676e1" z3="2.227388597723e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123406640976e-1" y3="1.646617464316e1" z3="-1.509988362620e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.688276346876e0" y3="1.730620885017e1" z3="-1.396975006078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300775665325e1" y3="1.734953081559e1" z3="-1.494542286119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402864917339e0" y3="1.406850603151e1" z3="-1.515553219513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044343319173e1" y3="1.506634963986e1" z3="-1.395856773544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660020913734e1" y3="1.320903855221e1" z3="-1.308541346264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.212813870565e0" y3="9.870880484302e0" z3="-1.380199908490e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.886693413098e0" y3="8.928123385871e0" z3="-1.543326503330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354890069690e1" y3="9.925406717708e0" z3="-1.439315015540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.123003486863e0" y3="8.804481343381e0" z3="-1.517877403849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042951003887e1" y3="8.800179772326e0" z3="-1.490789381193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784016060225e1" y3="6.723577097042e0" z3="-1.338159996119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.825519100289e0" y3="2.572734295723e0" z3="-1.486575282402e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490144251176e0" y3="2.610704153867e0" z3="-1.440112351635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402799631216e1" y3="2.609402252132e0" z3="-1.348923751728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302299761326e0" y3="1.468901584763e0" z3="-1.401167042988e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.721093484431e0" y3="1.511772029701e0" z3="-1.387263370229e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659907315348e1" y3="3.018351075124e-1" z3="-1.525525106641e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0173,-.022,.0578;-1.1878,.6857,-.0233;-1.1628,2.1266,-.2829;.0318,2.8831,.0651;2.5208,-.0079,.1067;1.2753,.6826,-.1855;1.2787,2.1844,-.1158;2.5146,2.8644,.2084;4.9558,.0153,.1027;3.7146,.7186,.073;3.6887,2.1395,.0915;4.9064,2.8877,-.1245;7.3777,-.0175,.0027;6.1831,.6903,-.0439;6.2054,2.14,-.2766;7.4011,2.8757,.0757;9.8803,-.0187,.1126;8.6425,.6845,-.1956;8.6532,2.1846,-.0769;9.8674,2.8579,.3308;12.3002,-.0098,.2094;11.0653,.7022,.2011;11.0665,2.1435,.305;12.2738,2.8684,.3166;14.7182,.0107,-.0057;13.5151,.6921,.1043;13.481,2.1468,-.0767;14.7551,2.9006,-.0869;17.2438,-.0263,-.2617;15.9453,.7384,-.3122;15.9952,2.1607,-.021;17.1931,2.8267,.0792;19.6959,.0155,.0695;18.4666,.7299,-.0308;18.4227,2.1042,-.0046;19.6479,2.86,-.197;.0128,4.2441,.2739;-1.2356,4.9542,.2897;-1.2311,6.3829,.3826;-.0042,7.0915,.4005;2.4931,4.2748,.3686;1.2512,4.9779,.3912;1.2378,6.3744,.4161;2.4687,7.1118,.3344;4.936,4.2913,.2522;3.7159,4.984,.3914;3.7231,6.4051,.3104;4.9214,7.076,.0776;7.3877,4.2447,.2581;6.1513,4.9696,.2656;6.1619,6.3922,.1717;7.3867,7.0605,.0645;9.8475,4.2619,.4652;8.6172,4.9633,.3787;8.6101,6.3697,.2575;9.8475,7.0611,.1936;12.2944,4.2636,.4417;11.072,4.9772,.5167;11.054,6.3967,.3924;12.3,7.1214,.3334;14.7541,4.3088,.2737;13.5399,4.9922,.4134;13.536,6.403,.4346;14.7692,7.1002,.3467;17.2166,4.2614,.1529;15.9856,4.9882,.2324;15.9736,6.3884,.2396;17.1788,7.1194,-.1032;19.6711,4.2664,.1649;18.4311,4.935,.1682;18.4728,6.3685,-.0747;19.6869,7.102,.2352;-.0311,8.4867,.2528;-1.2295,9.2154,.2556;-1.231,10.6509,.2174;-.0196,11.376,.0949;2.444,8.4772,.1677;1.2032,9.1788,-.0621;1.2295,10.6609,-.1624;2.4919,11.3628,.1203;4.8964,8.4791,-.3315;3.637,9.2256,-.1952;3.6902,10.6592,.0982;4.9169,11.3422,.2403;7.4128,8.4913,-.226;6.1541,9.2557,-.3386;6.1525,10.6555,.097;7.3631,11.3242,.2547;9.835,8.4753,-.1829;8.6218,9.2334,.0603;8.6123,10.6014,.1898;9.8572,11.3173,.2371;12.321,8.4651,.0265;11.1116,9.2197,-.2786;11.0829,10.6522,.0437;12.2861,11.3498,.1226;14.7952,8.5015,.127;13.5632,9.1461,-.2207;13.5388,10.694,-.2234;14.7773,11.3785,.058;17.2156,8.5501,.144;15.9878,9.2352,.1168;15.9899,10.6639,.0652;17.2276,11.3382,.122;19.6624,8.5058,.2499;18.4289,9.225,.2214;18.4319,10.6499,.2499;19.6728,11.3607,.2623;-.0028,12.7561,.057;-1.2042,13.4937,.1689;-1.2222,14.8969,.0472;-.0101,15.6179,-.3396;2.4965,12.7567,.1884;1.2656,13.4389,-.1931;1.2858,14.9041,-.3325;2.4974,15.621,.0647;4.917,12.7569,.3866;3.6951,13.4688,.3049;3.6899,14.9045,.2542;4.9211,15.6051,.3041;7.3766,12.7472,.3917;6.1528,13.4633,.4181;6.1589,14.8806,.3424;7.3821,15.5535,.1847;9.8501,12.7285,.3116;8.6043,13.4503,.331;8.5862,14.85,.1865;9.8126,15.5686,-.1846;12.2965,12.7445,.3189;11.0677,13.4207,.2866;11.0932,14.8263,-.0829;12.3326,15.5656,.0482;14.7327,12.7772,.2035;13.5305,13.4701,.2915;13.5214,14.9033,.2216;14.7715,15.6323,.2579;17.2529,12.7782,-.0875;15.9623,13.5229,-.026;15.9955,14.9438,.2736;17.2207,15.6197,.302;19.6823,12.785,.2615;18.4793,13.5033,.2069;18.4636,14.8997,.2555;19.6911,15.6078,.1942;.0071,17.0905,-.1804;-1.2271,17.7596,.2002;-1.2121,19.1666,.2635;.0269,19.8622,.1969;2.4821,17.0248,.1561;1.2742,17.7635,.0796;1.271,19.1439,.1932;2.5104,19.8584,.2298;4.9092,17.0024,.2262;3.7112,17.7266,.2615;3.7235,19.1511,.2445;4.9503,19.8699,.1854;7.4018,16.9755,-.1738;6.1244,17.7265,-.1032;6.1642,19.165,.1151;7.3832,19.845,.0946;9.8475,17.0278,-.0214;8.6403,17.7294,.0169;8.6306,19.1262,.0822;9.8603,19.8305,.1423;12.2962,16.9817,-.2813;11.058,17.7157,-.0339;11.0815,19.1176,.0989;12.311,19.847,.1213;14.7913,17.0277,.1727;13.5792,17.7406,-.2058;13.5401,19.1763,.0343;14.7516,19.8714,.0444;17.2271,17.0352,.3393;15.9999,17.7378,.2531;16.0014,19.1555,.1069;17.214,19.8293,.085;19.6897,17.0423,.2485;18.4561,17.7445,.3309;18.4484,19.1543,.2512;19.6762,19.875,.2227;-.1123,16.4662,-1.51;6.6883,17.3062,-1.397;13.0078,17.3495,-1.4945;1.4029,14.0685,-1.5156;10.4434,15.0663,-1.3959;16.6002,13.209,-1.3085;1.2128,9.8709,-1.3802;6.8867,8.9281,-1.5433;13.5489,9.9254,-1.4393;4.123,8.8045,-1.5179;10.4295,8.8002,-1.4908;17.8402,6.7236,-1.3382;-1.8255,2.5727,-1.4866;5.4901,2.6107,-1.4401;14.028,2.6094,-1.3489;1.3023,1.4689,-1.4012;8.7211,1.5118,-1.3873;16.5991,.3018,-1.5255;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4868301</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1979740</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0337947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5840881</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4503767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0044555</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4800491</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3404730</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4801578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4311312</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311782</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4781236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4635660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332761</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4776355</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4688635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320799</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4774966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4715532</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313288</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4774562</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4734708</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313858</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4775436</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4753837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4775316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4765756</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314127</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.476872</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.173591520216e-2 1.732668860102e-2 -7.634088590736e-5 -2.106849030001e-3 -4.648143457483e-2 -1.755750528388e-2 2.504480938123e-2 -1.991780678074e-2 2.168290405403e-2 -2.720747969784e-2 3.156445941802e-3 -1.497761244430e-3 -3.418222425003e-3 6.156469112219e-3 6.173428275199e-3 -4.686169086296e-2 -9.274044814274e-2 -3.339618002576e-4 4.607750911733e-2 1.217393278599e-2 -2.845100779282e-3 -4.847830032974e-2 5.559478140611e-2 9.143017433165e-3 -2.387556067968e-2 -1.664929100008e-2 -1.041937811645e-1 -2.121503898616e-2 -4.655572754192e-2 -6.173239736848e-3 1.988871893038e-2 4.671731800867e-2 -1.680028851905e-2 4.048339991905e-3 5.819995438547e-3 -3.483542956083e-2 -4.147539306614e-2 -3.269028049815e-3 6.640889345023e-3 1.440584023420e-2 -4.676522574741e-2 1.469990603659e-2 -7.676293741109e-2 -1.907740025254e-2 -2.853091905174e-2 -2.382063756653e-3 4.648963612996e-2 7.749162083190e-3 1.432527684292e-3 9.568757195607e-3 
4.278366746968e-2 -3.591052076514e-4 -1.604709708565e-2 -9.605342852527e-2 -2.795509519004e-2 3.526215233014e-2 2.231966664216e-2 1.875360699234e-2 2.216693776656e-2 -2.103382191493e-2 8.702362379204e-3 -2.295921016761e-2 -2.305906733851e-2 -7.328115918227e-3 -3.307796549585e-3 4.697828071989e-2 -1.816358325265e-2 -1.053584092617e-2 -5.713129061566e-3 1.062190912674e-2 -4.242170882436e-2 5.641787832265e-2 -3.127673433295e-2 -2.763086482919e-2 9.797923677950e-4 -1.126627238722e-2 -1.356059817209e-3 4.625367586363e-2 -3.761247360855e-2 5.579938758748e-2 1.376157175745e-2 -7.863712501656e-2 -3.466090550241e-2 -2.835589123325e-2 -2.340093473867e-2 4.249064824771e-2 -2.782024056749e-2 -1.082396625204e-2 3.471981438962e-2 -1.283673781646e-2 1.065986909118e-1 3.634370963141e-2 2.320228048373e-3 -5.379227849175e-2 -4.759584066319e-2 -6.861394727289e-2 6.104601525888e-2 -1.082189391631e-2 -1.568438800934e-2 -9.437162816014e-3 2.343742430863e-2 2.665979868273e-3 8.494086402044e-3 2.909738350711e-2 -3.708943393968e-2 
2.023923241997e-2 -1.617478195246e-2 -1.528842544021e-2 4.900886278253e-3 2.401642689168e-2 4.063259125495e-2 -4.904293087755e-5 4.551547163723e-2 1.502566614968e-2 3.802135169930e-2 1.457836707550e-2 3.402767478968e-2 4.169681377481e-3 -3.809698118141e-2 2.483437473469e-2 4.211200139604e-2 7.410703972651e-3 -5.726600814885e-4 2.214696252040e-2 -1.820960403125e-3 1.410659769837e-2 -3.614975321580e-2 6.308611060632e-2 2.870831976753e-2 -2.831880533076e-2 -5.033728689378e-2 2.388021767627e-2 1.228001669429e-2 7.582229608394e-3 -4.432176025918e-2 -2.954298090308e-2 4.526941223266e-3 -1.439966117313e-2 1.018578808822e-1 -1.552760274697e-3 3.555920637950e-2 5.183582303532e-2 -9.594574687844e-4 1.320424636165e-2 4.827142706169e-3 6.115225347047e-2 3.847057428263e-2 -4.693008732847e-2 3.472555655032e-2 -3.543286899483e-2 1.364097873808e-2 -7.096643927189e-2 6.568647169540e-3 -3.391719279573e-2 -9.986027939139e-3 1.100692553779e-2 -1.299154045892e-2 2.547436284302e-3 3.166436042332e-4 -2.988909843958e-2 
3.629508485596e-2 7.387194360044e-2 -2.147793428024e-2 -4.914222516753e-2 -6.329483431620e-2 2.973247444814e-2 -5.596936571429e-3 7.720216412498e-3 -6.219607809192e-2 -1.632222606908e-2 4.090041287431e-2 3.155341722545e-2 2.927217803156e-2 1.831573474927e-2 8.366301806093e-3 -5.016666197102e-2 2.645104512613e-2 3.111408111499e-2 -1.428139681514e-2 3.656830109820e-2 4.247861698183e-2 -3.754078748538e-2 -2.451691715846e-2 -4.345147819026e-2 -1.810796688732e-2 -2.405817268974e-2 1.332727026633e-2 -2.611570608631e-2 2.036057378206e-2 -6.274585658440e-2 -1.619453314894e-2 1.514514654163e-2 7.791342427140e-2 3.931677774624e-2 -5.339359388990e-2 -8.473708389347e-2 -5.687712670171e-3 3.884955191216e-2 1.721697947761e-2 -5.700915338688e-3 1.256097661366e-2 -2.182205989341e-2 1.359433030479e-2 5.393812815740e-2 2.636179644570e-2 2.781484809550e-2 -3.874246438609e-2 -6.280852552721e-4 1.948578137435e-2 2.045289846171e-3 5.810037059205e-2 4.717533840095e-3 5.987933193533e-3 -4.914544661732e-2 -5.901807962507e-2 
1.126488694203e-2 -3.144237084525e-2 5.955096630751e-2 4.279580814842e-2 2.530197788080e-2 -1.729557274142e-3 2.272736722927e-4 4.831421820476e-2 -1.967102958766e-2 -1.657741088353e-2 2.415914778703e-2 4.860581772808e-2 -1.131846549950e-2 3.118386697787e-2 8.760411579365e-2 1.097614988252e-2 5.661571583827e-2 -4.219243734446e-2 5.982409059602e-2 4.675774632246e-2 -3.790025693676e-2 2.960451541141e-3 7.542190516300e-2 -7.343446621279e-2 -4.303575867492e-2 2.988224729671e-2 -6.233818621687e-2 -3.152011816868e-2 -3.894350030739e-3 -5.057911270748e-3 -5.424071420357e-2 -7.703123647153e-2 7.779622294313e-2 -6.095326772794e-2 -8.581463809354e-3 2.684057425693e-2 -1.329936397391e-2 2.045699808902e-2 4.801669497930e-3 -2.667215442232e-2 1.515124467104e-2 -8.678025889872e-3 -3.911329648004e-2 -1.695069929998e-2 -2.592466604609e-3 -1.355688094988e-2 4.942504796032e-2 1.126407539997e-2 4.302010770367e-2 -8.437662562468e-3 -5.446922454311e-2 6.135512317740e-2 -1.243397708858e-2 -2.222613104805e-2 8.629241161084e-3 
1.182832054399e-2 -1.397330207176e-2 -2.600203247856e-2 2.063335259147e-2 3.479903705001e-2 -8.038720361300e-2 1.570294056677e-2 7.216664043605e-3 5.008944928240e-2 -5.411314882115e-3 -4.593342819813e-2 -6.113678503098e-3 -7.246204760849e-3 1.467251080826e-2 -1.457718102530e-2 2.349714712214e-2 3.104880539616e-2 -3.666285434043e-2 -4.203264612474e-2 -1.064129625831e-2 -4.314599343538e-2 -5.459871177462e-2 -5.365800444679e-2 9.843127897827e-3 -2.528888855939e-2 2.269711978390e-2 2.611669770442e-2 1.937983119221e-2 4.057171698085e-2 7.517498450431e-3 2.727372166902e-2 3.177023071654e-2 9.621475557045e-3 8.389873571524e-3 3.888688867614e-2 -7.704942079179e-2 -2.840256502968e-3 3.285229345397e-2 -4.445579077211e-2 -2.935612272021e-2 -5.298233277267e-2 6.301684276782e-2 9.971093104950e-3 1.945506801249e-2 2.920971778034e-2 -7.028951149595e-2 -1.583790554915e-3 3.389236047836e-2 -1.118490792683e-2 1.913875139409e-2 -1.537070675063e-3 -3.608709309252e-2 -1.282046363333e-2 1.003814030608e-2 -3.984065013019e-3 
-8.355436553058e-2 6.850474782466e-3 3.474065086269e-2 8.946135933452e-2 -2.771197443199e-2 7.075783374819e-2 -1.427128084355e-2 -2.738368628430e-2 -2.488809592897e-2 -1.392698104400e-2 -6.527000781718e-2 -2.388521104214e-2 -3.402632308492e-2 -1.069940597002e-2 -3.601415386061e-4 -1.609114416082e-2 -5.747401197056e-2 -3.230454781178e-3 2.803441671570e-2 -3.561248425302e-2 1.157582786593e-2 -2.111708550065e-4 -4.993578189308e-3 4.841659064752e-3 -1.114019755186e-2 3.721348365245e-3 1.038994960327e-2 4.846686467307e-2 9.346591456044e-3 -2.934462611478e-2 -2.118699230717e-2 2.583495028050e-2 -5.176620111259e-3 -6.206870335037e-2 -2.375602820069e-2 2.754248746939e-2 1.536049985508e-2 2.346132128950e-2 3.616866345308e-2 5.209343560815e-2 -5.767036256228e-3 -2.307486528058e-2 -3.105615909330e-2 -1.907111326427e-2 2.324871106564e-3 -5.376470435247e-2 1.797581612529e-2 1.166891495627e-2 4.166060643823e-2 -4.348732631731e-2 -4.857558603482e-2 4.566401184519e-2 -3.539779739894e-4 -5.987043806202e-3 -4.542512120780e-2 
4.255409078623e-2 -2.208136541477e-2 -1.046316669881e-1 -7.194248884314e-2 2.185129667497e-3 1.005689946331e-3 8.714694195409e-3 3.243008444344e-3 -4.855273764841e-2 3.989467224443e-2 7.807903887308e-3 8.437347563585e-3 -1.745416961211e-2 -2.627729226165e-2 -2.727013674671e-2 -2.588868512709e-2 -7.899499584730e-3 3.686920934681e-2 -2.639345829209e-2 -3.336793280754e-2 -1.044503446669e-2 4.143168576733e-2 1.260551515267e-1 -1.214512721397e-2 1.463207276025e-2 -1.350469770115e-2 3.005629026911e-2 3.805006985081e-2 6.047279854297e-2 -7.142006511442e-2 8.567627440903e-2 7.795473226090e-2 -1.571001791030e-2 -7.649107079527e-2 2.754780679501e-3 1.952214270407e-2 5.218796559164e-3 -1.707586793680e-2 2.799144413532e-2 3.896751584372e-2 -1.811630932750e-2 -9.457126017879e-2 9.814452093401e-3 -2.900155650124e-2 1.672366611840e-2 2.967611852750e-2 -3.287745861870e-2 2.802699522691e-2 -6.326159394958e-3 1.798979218405e-2 -1.116644703669e-2 1.775663926795e-2 2.010065479356e-2 -4.959815071503e-2 -1.085856148149e-2 
4.618998008859e-3 1.531133712059e-2 4.619217301998e-2 2.564742193709e-2 5.809846053095e-2 1.350842250494e-2 -2.888709119636e-2 -1.245823269736e-2 1.593625720577e-2 -2.757828831763e-2 -3.862719740593e-2 2.042666477983e-2 -1.893973611720e-2 6.629395978004e-2 3.185640720742e-2 -3.592852978320e-2 6.460332865775e-3 1.013278254842e-2 -8.664969852223e-2 -1.674950476796e-2 9.921616603965e-4 -2.914354879205e-2 2.639372605168e-2 1.429300940136e-2 -1.246568866371e-2 -1.494432989104e-2 7.057820709233e-2 -1.052573421939e-2 3.106642082420e-2 4.161873689862e-2 2.960378602815e-2 -2.508074789927e-2 3.232462361670e-2 -1.710858400109e-2 -1.734784068137e-2 2.291767165870e-2 3.487314325640e-2 2.316100579297e-2 -1.899160342673e-3 1.584292294995e-2 9.438356673439e-2 3.044324076372e-3 3.994698497629e-2 2.365252241743e-2 -3.392157300523e-2 4.455161439294e-3 1.850056926433e-2 3.416749350325e-2 4.828457508751e-2 2.828797148679e-2 4.938224395598e-2 -3.135721224702e-3 1.648387889936e-2 -9.452503476789e-3 -4.050552175178e-2 
6.128993635439e-4 -6.429260417677e-2 7.824006269449e-2 6.884346270444e-2 3.417861042470e-2 -3.242688958483e-2 5.213910742982e-2 5.530728420151e-3 -4.901598462133e-2 3.469410733145e-2 -2.782738679038e-2 -1.156118063850e-2 -3.848260139325e-3 -4.418304669964e-3 -3.302181549986e-2 -7.890610519905e-2 -3.092284396212e-2 -2.092010496303e-3 2.211847494666e-2 1.433861622193e-2 2.412580058070e-2 -1.100067343323e-2 3.609196072041e-2 4.918840262625e-2 1.449915823638e-2 1.286914428696e-2 3.852089466966e-3 -4.782270751171e-2 2.723372657080e-2 1.201787790327e-2 2.378483798793e-2 3.734404110281e-2 -2.633191181677e-3 -4.324652757581e-3 4.936279727246e-4 5.011696162312e-2 6.270956682588e-2 -4.189288904979e-2 -8.707725274616e-2 9.397382218490e-3 6.213577806062e-2 5.012870576023e-2 1.416120424303e-2 3.936278577081e-2 -2.254412723651e-2 1.096800682611e-2 3.145085176897e-2 4.129172800690e-3 -1.067676580606e-2 -1.870648867192e-2 9.746648260834e-3 -3.353818160213e-2 3.298267410584e-2 8.373485275257e-3 1.571431461964e-2 
1.273628130711e-2 3.160713275534e-2 -1.540568062165e-2 -8.742689120463e-2 -2.993954347697e-2 2.295498018777e-2 -6.898193144579e-3 -8.406487213868e-3 1.014711299219e-1 3.911280233411e-2 -1.337933568956e-1 1.268066044185e-3 -7.417911284416e-2 -7.920348881545e-3 -6.840085267667e-2 3.606427388565e-2 -4.497275406134e-3 -5.323058728934e-2 -7.105874430986e-4 -4.989562953282e-2 1.041813154681e-2 -7.551243762208e-2 3.627564058386e-2 7.383150451559e-3 1.571285600314e-2 7.550946889134e-3 -4.894930821264e-2 1.016610977303e-2 -2.828011466758e-2 3.337923692298e-2 2.411422873337e-2 -2.110938311028e-2 5.343870719949e-2 -4.331830669460e-2 4.612376505923e-2 -3.708441838658e-3 2.259563422481e-2 1.689685682152e-2 -1.692225790947e-2 6.175139782718e-3 -3.021114643264e-3 2.429042045158e-2 -5.078947980198e-2 5.022631986488e-2 -8.621112796897e-2 -3.821543666055e-3 6.200493102183e-2 -1.128033619543e-2 -6.407725936440e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.037467191663e-2 3.313280484505e-2 8.731684673478e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.337933568956e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.698667912551e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.337933568956e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018430735158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940988238311e-1 5.093468196348e-1 4.621168092409e-1 7.588515546962e-1 4.555691297959e-1 5.050460627620e-1 1.812524632576e-1 4.882687217972e-1 4.937332844694e-2 3.308695761863e-2 4.988979815673e-3 3.065511511094e-2 4.577596914999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019704911261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994815248947e-1 5.057702295608e-1 4.669240654816e-1 7.608850703165e-1 4.550161358160e-1 4.757506303659e-1 1.831114912422e-1 5.106489283671e-1 4.610551366549e-2 2.657458453334e-2 5.303172916767e-3 3.525223428451e-2 4.888132981586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990106066171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868834398082e-1 5.872998035369e-1 3.903592036538e-1 5.841206328394e-1 3.940357680074e-1 5.412457608506e-1 3.035381217421e-1 5.125244503416e-1 5.047861323625e-2 6.374926593000e-2 6.101225495897e-2 5.875486502273e-2 5.610388624305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034211750475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128896070583e-1 5.000624952330e-1 4.634391653352e-1 7.620230261931e-1 4.867551349726e-1 5.021884805023e-1 1.869395933147e-1 4.603574441174e-1 4.877563273737e-2 2.998195722909e-2 1.016809440410e-2 2.548331979529e-2 4.514779958269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013007290685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939313653889e-1 5.098352727214e-1 4.514105394619e-1 7.612379750340e-1 4.586189133239e-1 5.072768674127e-1 1.830869380878e-1 4.869467874212e-1 4.791864654846e-2 3.206746113447e-2 5.269814376182e-3 2.873327602707e-2 4.667343374718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993790224570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959103815492e-1 5.839081111966e-1 3.954737851719e-1 5.926889098119e-1 3.949675859183e-1 4.976889699698e-1 2.917519332620e-1 5.562674032602e-1 5.668895066983e-2 5.714650425350e-2 5.979994084307e-2 6.211495919870e-2 4.938278946492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979812283345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937254306556e-1 5.864094295358e-1 3.956444730933e-1 5.790386589074e-1 3.848602049846e-1 5.067015903127e-1 2.872385648692e-1 5.647454558746e-1 5.307909936963e-2 5.024732362690e-2 6.472703496668e-2 6.386708344436e-2 4.952793370435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019061410184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889494467483e-1 5.114606678602e-1 4.572160290771e-1 7.639047010038e-1 4.620940422792e-1 4.989587177994e-1 1.874175305702e-1 4.850558959242e-1 4.767868126520e-2 3.257092237636e-2 6.196547152942e-3 3.030726551352e-2 4.725096261345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989835259230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770956272136e-1 5.193360833699e-1 4.521194138388e-1 7.539889452166e-1 4.334065186017e-1 5.011276268159e-1 1.784570955201e-1 5.113977597160e-1 4.747047034418e-2 3.167986017327e-2 2.947282951055e-3 3.394255649152e-2 4.686601897713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997430975690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741996373592e-1 5.211784639837e-1 4.416198442591e-1 7.493009647709e-1 4.503368787955e-1 5.065955991682e-1 1.815044421069e-1 5.045803832701e-1 4.667124722633e-2 3.525764923011e-2 3.171207598201e-3 3.443934970041e-2 4.857530822179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007729480684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914966195030e-1 5.120583315870e-1 4.293765528579e-1 7.449032929928e-1 4.722852157967e-1 5.166602339750e-1 1.891684799622e-1 4.859906029278e-1 4.648138266918e-2 3.498196652128e-2 6.546728191294e-3 2.865352634685e-2 4.912654735352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973376647333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926762140455e-1 5.855316356696e-1 3.990855036470e-1 5.687507597364e-1 3.858852037049e-1 5.453302008688e-1 2.946628615262e-1 5.238406109260e-1 4.909457710144e-2 5.805458743566e-2 6.876849111049e-2 5.099999561913e-2 5.069600594186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020107328954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969562313662e-1 5.071655312231e-1 4.596695734767e-1 7.694712738186e-1 4.542986880540e-1 5.015611499968e-1 1.782405073158e-1 4.909666644125e-1 4.851220629719e-2 3.236988675118e-2 3.895854910486e-3 3.009970532539e-2 4.690005600602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018566901308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979273459884e-1 5.069719715780e-1 4.639849531088e-1 7.555627109176e-1 4.603606088834e-1 4.779447178119e-1 1.843290290158e-1 5.091330178783e-1 4.531513662878e-2 2.728510997587e-2 5.047518627916e-3 3.574621412509e-2 4.895856676811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993284506057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879538983319e-1 5.855139029068e-1 3.905890436976e-1 5.947975891267e-1 3.974676038969e-1 5.387337615068e-1 3.018784927424e-1 5.068845506833e-1 5.132810493000e-2 6.237117320496e-2 5.775131345822e-2 6.037780337958e-2 5.763726819180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035066474228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117518214783e-1 5.003857182276e-1 4.627240232822e-1 7.644026303034e-1 4.784340604955e-1 5.008735421942e-1 1.893530379600e-1 4.665973678382e-1 4.844834751954e-2 3.023509094519e-2 9.691637495909e-3 2.588241743475e-2 4.628677905291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013777756478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952872354903e-1 5.095184885270e-1 4.534357212963e-1 7.594628773838e-1 4.652280279772e-1 5.051083645773e-1 1.818579940149e-1 4.827129009355e-1 4.742577204854e-2 3.290915602904e-2 5.227883456949e-3 2.873080141719e-2 4.687253332445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988835980211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949231482437e-1 5.841715100204e-1 3.874170010175e-1 5.981383931693e-1 3.952010841771e-1 5.007824105194e-1 2.901781251229e-1 5.548552756355e-1 5.771531752420e-2 5.834454454889e-2 5.667720417082e-2 6.050673676472e-2 4.992522929691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978812225120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918987280264e-1 5.869148941152e-1 4.020125487186e-1 5.666194451456e-1 3.881960458650e-1 5.043548026318e-1 2.943684088702e-1 5.628384994613e-1 5.172748475867e-2 4.786753708357e-2 6.875151915266e-2 6.457618272514e-2 4.868612856582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013108105755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886511726726e-1 5.120860562763e-1 4.599250554188e-1 7.527866459907e-1 4.620201569934e-1 4.997830979741e-1 1.926391859695e-1 4.834077010783e-1 4.796954974947e-2 3.097154360772e-2 7.283215479821e-3 2.928392141376e-2 4.630080313021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997293769337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776998608140e-1 5.189742956150e-1 4.475330629185e-1 7.607481692366e-1 4.440677834381e-1 5.060262930921e-1 1.739479743373e-1 5.043142427220e-1 4.795051519672e-2 3.235175433158e-2 1.885905885046e-3 3.481477709891e-2 4.697913465114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999706042726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819088398200e-1 5.167203670429e-1 4.435839911849e-1 7.562398350749e-1 4.519192588885e-1 5.002599638988e-1 1.778208842712e-1 5.056979787085e-1 4.559321078440e-2 3.338873560386e-2 2.890480924736e-3 3.482439716883e-2 4.885809935398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994854979637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776901870259e-1 5.194893689930e-1 4.377780122583e-1 7.492463229636e-1 4.496542061817e-1 5.052955640951e-1 1.802670963504e-1 5.080677046975e-1 4.554962775658e-2 3.338026775636e-2 2.823706515482e-3 3.565448133452e-2 4.995843370808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014833269378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949354704393e-1 5.092878879809e-1 4.478203110275e-1 7.577148911682e-1 4.802041400311e-1 5.063391266390e-1 1.852546804833e-1 4.730499430778e-1 4.712875150762e-2 3.220441310977e-2 7.035485884891e-3 2.716788326049e-2 4.669028476751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011852204026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959171465574e-1 5.090805798265e-1 4.478637939628e-1 7.458494156596e-1 4.672180848605e-1 5.049133926872e-1 1.886158684335e-1 4.896559191734e-1 4.718979038915e-2 3.406231140577e-2 6.005728844666e-3 2.796948749340e-2 4.751068473258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023347444992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975920273528e-1 5.061052227937e-1 4.644144633092e-1 7.723620518098e-1 4.537429716826e-1 4.786337533322e-1 1.781652637174e-1 5.102474753071e-1 4.640972461206e-2 2.653610223043e-2 4.443413384653e-3 3.545422942780e-2 4.924074603225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986901895765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907752768060e-1 5.883801540916e-1 3.845812471012e-1 5.738520475061e-1 4.140245317919e-1 5.450710328640e-1 2.946721304139e-1 5.123767291865e-1 4.827365949223e-2 6.334676884412e-2 6.436275224739e-2 5.333436335922e-2 5.385120206087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973197154917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876048803702e-1 5.910236675663e-1 3.937311988537e-1 5.847309981628e-1 3.752360092809e-1 5.478104987126e-1 2.831751647679e-1 5.304714232863e-1 5.146961175782e-2 5.556147890232e-2 5.849925213570e-2 6.180841286751e-2 5.207455825360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979409818767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952454267599e-1 5.827258634489e-1 3.907515135092e-1 5.852936237668e-1 3.974922166273e-1 5.446130501016e-1 2.923511282570e-1 5.131297813875e-1 4.991504893348e-2 5.838586793595e-2 6.405157780643e-2 5.341192271890e-2 5.204279751379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992212381966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916039327769e-1 5.834956225511e-1 3.969874360245e-1 5.866405238672e-1 3.950179139691e-1 5.361790166502e-1 3.015221164244e-1 5.137055924870e-1 5.097157189962e-2 6.341984766060e-2 6.131119554824e-2 5.675673424997e-2 5.460087785745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034495423847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134826368122e-1 4.993492010704e-1 4.657275252441e-1 7.750546072227e-1 4.662352127693e-1 4.767441860010e-1 1.760666225589e-1 5.012204320209e-1 4.695684334586e-2 2.666911640431e-2 7.137508392054e-3 3.121417875854e-2 4.863735324630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999926348289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746931166783e-1 5.187608856512e-1 4.452941695562e-1 7.532451306496e-1 4.464351324624e-1 4.996201358599e-1 1.836168603695e-1 5.088732273723e-1 4.663843161077e-2 3.449452946600e-2 2.260508071633e-3 3.767545900083e-2 4.831876154051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995326334915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775812216770e-1 5.181357527997e-1 4.521471594724e-1 7.515058055017e-1 4.343703056320e-1 5.002219364977e-1 1.815074524228e-1 5.130878323766e-1 4.737462747321e-2 3.341682597492e-2 3.058714214629e-3 3.577880058307e-2 4.713990028951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012365399083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897863114249e-1 5.119225163539e-1 4.423705772210e-1 7.523763533220e-1 4.677205300596e-1 5.158255088986e-1 1.871379629800e-1 4.809279170641e-1 4.973413122481e-2 3.512189464379e-2 5.493874622699e-3 2.805117814849e-2 4.589664311897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010025072534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926552687456e-1 5.104126343404e-1 4.434516315620e-1 7.569294850485e-1 4.629275781192e-1 5.155826190054e-1 1.833312243271e-1 4.818174088524e-1 4.990863131044e-2 3.400070749050e-2 5.204546467573e-3 2.830593136512e-2 4.549740590019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973846043911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903960950714e-1 5.871062675433e-1 3.922239183464e-1 5.742277786535e-1 3.859811218211e-1 5.468140639761e-1 2.930373767800e-1 5.265493499697e-1 5.032632141037e-2 5.819991912472e-2 6.495414603113e-2 5.284177075045e-2 5.118791443299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996444391241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793626016596e-1 5.168921237526e-1 4.562188841143e-1 7.514865721212e-1 4.438355165795e-1 5.003079871834e-1 1.850094783759e-1 4.975565472631e-1 4.867489903445e-2 3.577257480917e-2 3.620835530746e-3 3.248669062966e-2 4.521968018735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997494815434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801478868053e-1 5.167434107368e-1 4.446904327828e-1 7.622000652410e-1 4.492272187320e-1 4.996585200891e-1 1.770667146390e-1 5.041406892145e-1 4.663588579406e-2 3.266500283408e-2 2.920617958820e-3 3.404093505358e-2 4.735743555268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000042567264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777863499906e-1 5.188296430126e-1 4.432332432215e-1 7.583872752002e-1 4.542051936130e-1 5.043796397091e-1 1.761812705765e-1 5.015336029019e-1 4.662494657860e-2 3.482081390533e-2 2.172560106431e-3 3.379924861550e-2 4.808877983318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996479326260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813198441776e-1 5.169051083270e-1 4.521230389230e-1 7.607497204825e-1 4.393953548118e-1 5.008594407985e-1 1.740230801853e-1 5.066240181825e-1 4.769224528051e-2 3.518659537837e-2 2.072838303754e-3 3.287816009064e-2 4.664988131821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001249457519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829951599219e-1 5.150731680067e-1 4.490295115141e-1 7.682501662613e-1 4.471501412749e-1 4.968599402402e-1 1.718979060112e-1 5.049906115773e-1 4.627187971498e-2 3.530978444175e-2 2.187929497028e-3 3.345678333496e-2 4.777647572273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998142894283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842717597075e-1 5.150971230982e-1 4.489359048957e-1 7.656958822803e-1 4.496287313573e-1 5.076149074903e-1 1.672392840093e-1 4.956157200650e-1 4.850042922711e-2 3.577933999897e-2 2.000179950077e-3 3.241422819992e-2 4.534940400369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999788952838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841471578393e-1 5.148563366446e-1 4.434386480275e-1 7.685139570581e-1 4.520793330942e-1 5.102730706253e-1 1.681709917151e-1 4.945268093288e-1 4.878545538792e-2 3.593287715916e-2 1.697719064743e-3 3.195663243404e-2 4.540996445876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993338648344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767866978293e-1 5.181729324304e-1 4.497977604003e-1 7.481035531376e-1 4.443519103196e-1 5.059091779476e-1 1.870398078744e-1 4.975251662741e-1 4.906639926021e-2 3.587818151343e-2 3.078444790048e-3 3.187356920861e-2 4.575504735776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014067076307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909900633428e-1 5.107641803971e-1 4.781465832383e-1 7.512158120331e-1 4.410200724062e-1 4.664017686475e-1 1.919276465466e-1 5.217474531720e-1 4.577903649868e-2 2.502525743416e-2 6.941311639289e-3 3.560935771631e-2 4.849853323489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999574046077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774147527338e-1 5.184858516446e-1 4.464016555829e-1 7.618940606135e-1 4.464769205676e-1 5.019158112157e-1 1.752055903930e-1 5.056568404682e-1 4.726494578792e-2 3.330864069827e-2 1.997581898274e-3 3.600524964728e-2 4.754614482575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992912425264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801002641789e-1 5.185251006787e-1 4.490137395254e-1 7.453441777051e-1 4.452591662642e-1 4.993579919706e-1 1.833601713386e-1 5.079016598159e-1 4.700144770137e-2 3.251424823408e-2 4.064898292023e-3 3.320445686035e-2 4.726510269900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016796806290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998585686478e-1 5.045568268978e-1 4.924312026716e-1 7.455404264197e-1 4.484260118675e-1 4.538521536969e-1 1.971151470754e-1 5.138624115202e-1 4.530650570486e-2 2.507084040043e-2 8.640293992130e-3 3.468779367496e-2 4.744862372067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995686437398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759179270862e-1 5.192232049491e-1 4.470750248997e-1 7.459180428119e-1 4.408918112575e-1 5.078878205318e-1 1.877210362358e-1 5.038796830890e-1 4.877089815366e-2 3.612758399260e-2 3.451723584479e-3 3.288821857201e-2 4.593346223428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991512191487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765209160582e-1 5.211152705054e-1 4.420061907070e-1 7.500467815689e-1 4.445444073472e-1 5.045218511434e-1 1.779267864514e-1 5.103780716717e-1 4.765977246013e-2 3.255889744118e-2 2.578431698848e-3 3.376309138937e-2 4.789172304389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998427412183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765670750361e-1 5.193588904890e-1 4.525952863407e-1 7.511095308978e-1 4.397557718590e-1 4.984993291874e-1 1.792467612891e-1 5.128217275609e-1 4.701931542749e-2 3.199760543976e-2 2.820253046343e-3 3.880405988874e-2 4.783180572065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025661706937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056963383669e-1 5.003561786897e-1 4.792806799838e-1 7.754730362061e-1 4.516601531639e-1 4.647319525053e-1 1.780913885788e-1 5.083059382834e-1 4.582139781883e-2 2.650267360829e-2 6.604050018315e-3 3.530091733896e-2 4.783700237483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997764454750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779152299624e-1 5.186002299530e-1 4.452004570776e-1 7.579131238318e-1 4.458221915438e-1 5.042573214622e-1 1.787152394330e-1 5.056367450178e-1 4.708165134141e-2 3.431251389150e-2 2.189346187433e-3 3.254129324755e-2 4.757911180004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994188118414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822920912904e-1 5.165317299741e-1 4.442364421855e-1 7.596452680944e-1 4.452710316304e-1 5.050754646457e-1 1.752277931605e-1 5.034630748672e-1 4.775153402090e-2 3.353619142889e-2 2.580158762178e-3 3.194445533736e-2 4.663288301668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004074967571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831050463253e-1 5.154989868801e-1 4.547555646343e-1 7.535580151677e-1 4.464801395305e-1 4.999046023896e-1 1.777756091651e-1 5.045397979317e-1 4.811893633623e-2 3.309633815764e-2 3.190869004930e-3 3.740442270679e-2 4.664663934139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022499650625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033724285869e-1 5.032364585613e-1 4.848760739133e-1 7.573006385910e-1 4.529707201658e-1 4.608588868701e-1 1.886464437594e-1 5.102221065308e-1 4.534997337823e-2 2.517822754474e-2 7.681655812131e-3 3.509184694362e-2 4.771418996786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996074824318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809075621465e-1 5.168338808172e-1 4.500255030528e-1 7.548325828953e-1 4.447843087599e-1 5.036417345454e-1 1.786301353854e-1 5.016856661338e-1 4.821538938983e-2 3.484642381049e-2 2.997424868630e-3 3.242171204814e-2 4.625250046410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994271488593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815798468717e-1 5.176030953399e-1 4.468830140945e-1 7.612364817735e-1 4.490016743447e-1 5.009445243540e-1 1.709095811433e-1 5.042340697665e-1 4.683963527035e-2 3.277918826165e-2 2.034069891624e-3 3.257281382250e-2 4.765349365901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993351211543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786082504545e-1 5.186879237426e-1 4.497597094021e-1 7.524169890289e-1 4.458563380241e-1 4.975260926605e-1 1.804508103842e-1 5.059227981732e-1 4.731557832195e-2 3.233077740242e-2 3.711317165577e-3 3.388357609736e-2 4.688105068592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996157436675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784347495247e-1 5.171852348068e-1 4.602844033586e-1 7.473423394592e-1 4.446166536356e-1 4.939555848816e-1 1.891714906472e-1 4.984590193899e-1 4.827954124718e-2 3.486191118172e-2 5.209611467953e-3 3.310603359599e-2 4.525086347858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012045436958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899330601389e-1 5.113429425286e-1 4.746298921426e-1 7.589917576377e-1 4.464752779162e-1 4.667539892706e-1 1.859882756061e-1 5.168245248406e-1 4.548981325633e-2 2.579036223039e-2 6.665408727759e-3 3.468457040904e-2 4.847556225322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996416076101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774763781671e-1 5.188034549907e-1 4.438571121857e-1 7.522858404457e-1 4.499691099319e-1 5.081652551742e-1 1.792333339805e-1 5.011022612447e-1 4.807168871099e-2 3.455253759213e-2 2.772530357580e-3 3.382996469702e-2 4.629660862239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997480843931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808213203083e-1 5.172295121129e-1 4.471520827850e-1 7.671577723866e-1 4.493502993590e-1 5.047037181424e-1 1.702620907028e-1 4.985990319576e-1 4.830434485650e-2 3.374296580349e-2 1.994803613153e-3 3.184975365745e-2 4.631314824578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001179605192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762854381753e-1 5.192917015059e-1 4.521514420181e-1 7.573820955895e-1 4.460617862620e-1 4.948169524944e-1 1.816995461650e-1 5.060614606404e-1 4.620949232270e-2 3.570165513360e-2 3.236338321531e-3 3.422369036010e-2 4.805800620357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002942339435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820916860487e-1 5.157589744906e-1 4.462887134623e-1 7.594556240993e-1 4.521473834257e-1 4.987706458667e-1 1.766236651558e-1 5.046708438731e-1 4.652695887660e-2 3.373044147853e-2 2.729170301975e-3 3.628041660657e-2 4.786781574929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993990144983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751175199191e-1 5.201586015941e-1 4.414641502597e-1 7.497733083167e-1 4.385320971464e-1 5.109614139648e-1 1.813604863577e-1 5.086516617108e-1 4.847479980789e-2 3.448637330823e-2 2.464611115178e-3 3.579803854815e-2 4.674708293448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016016596468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956214184193e-1 5.086033872846e-1 4.388782681355e-1 7.564155073171e-1 4.740710566305e-1 5.132792013064e-1 1.879605508900e-1 4.789681442503e-1 4.796655671760e-2 3.432089451172e-2 5.919341969850e-3 2.686173491919e-2 4.715053411584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985009570900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874848920750e-1 5.872026909740e-1 3.861041074082e-1 5.806811265369e-1 3.959930080695e-1 5.486262853838e-1 2.980410717378e-1 5.176851266653e-1 5.083294704183e-2 6.128633522889e-2 6.204250557782e-2 5.520520773294e-2 5.382426646782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017983373721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899771229663e-1 5.111919571530e-1 4.757044314161e-1 7.559305243864e-1 4.461648871999e-1 4.703946530561e-1 1.884164790254e-1 5.152695497402e-1 4.586017087397e-2 2.534157234556e-2 6.530508910876e-3 3.879539808790e-2 4.840611855954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014417269667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897417451560e-1 5.130805341188e-1 4.726470309115e-1 7.624026846716e-1 4.345641385678e-1 4.740563427569e-1 1.760331217083e-1 5.263791034317e-1 4.657912739432e-2 2.591808390195e-2 4.469630582338e-3 3.916942932819e-2 4.937629713719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979340984306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904301491814e-1 5.875118617811e-1 3.831252881893e-1 5.804325050369e-1 3.894367397103e-1 5.506044029449e-1 2.934846609746e-1 5.232122392973e-1 5.077713018973e-2 5.989735083018e-2 6.374477078487e-2 5.354813517228e-2 5.313575021306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015294903146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951635629162e-1 5.078539843852e-1 4.403382771992e-1 7.580502986607e-1 4.732846337361e-1 5.113977927043e-1 1.885809553815e-1 4.797786744534e-1 4.717692035808e-2 3.379843994921e-2 6.074829788325e-3 2.668850222123e-2 4.710803139258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011792910008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912278687314e-1 5.092476997110e-1 4.566621425994e-1 7.600507500785e-1 4.493876248429e-1 5.039453560584e-1 1.857432562036e-1 4.931304075212e-1 4.892024570135e-2 3.173425269194e-2 6.271334705793e-3 2.924085168118e-2 4.623111948157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995494934465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761888430263e-1 5.200438244056e-1 4.365993826767e-1 7.534130879910e-1 4.529453235937e-1 5.072628489740e-1 1.764979990743e-1 5.072890735818e-1 4.612556532358e-2 3.381764924221e-2 2.331905824383e-3 3.392225625816e-2 4.905717449334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995858766506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767643656154e-1 5.189526295414e-1 4.368713814115e-1 7.574440861176e-1 4.558896082562e-1 5.070216567822e-1 1.762648358549e-1 5.027186428325e-1 4.594328777011e-2 3.384264899477e-2 2.728739055263e-3 3.282996196194e-2 4.858692231200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016035894886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977154146211e-1 5.086962595814e-1 4.630324454491e-1 7.546988875283e-1 4.509776135768e-1 5.090704088791e-1 1.811895309124e-1 4.872822444851e-1 5.002583602532e-2 3.473326671605e-2 4.829771144519e-3 2.808812284059e-2 4.569609312653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035414866083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089956938126e-1 5.055444235812e-1 4.675647074739e-1 7.611680827207e-1 4.922182430461e-1 5.004803867114e-1 1.807997962794e-1 4.571958931153e-1 4.922177603004e-2 3.006846289695e-2 1.134587721097e-2 2.482181007617e-2 4.598971312830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976836321229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900109862018e-1 5.887815928857e-1 3.931345323775e-1 5.651864516073e-1 3.992443127126e-1 5.185356456031e-1 2.877028474361e-1 5.555648047147e-1 5.257039536914e-2 4.995592813448e-2 6.499859915623e-2 6.250061415020e-2 4.864961088054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995557947408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962815364587e-1 5.849595081165e-1 3.904203676006e-1 5.892059261918e-1 4.010098124228e-1 5.106309968022e-1 2.923862264055e-1 5.460346286567e-1 5.750636467829e-2 5.978801888475e-2 5.753628757064e-2 6.114286948372e-2 4.865540413561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024316380080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011291760088e-1 5.066030231508e-1 4.641053954685e-1 7.555907328934e-1 4.587444037862e-1 5.033053681918e-1 1.816540306140e-1 4.881821781169e-1 4.959194525984e-2 3.404988348325e-2 4.562552213630e-3 2.967086498758e-2 4.712682590489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988906957971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973940281482e-1 5.820512692259e-1 3.977135786409e-1 5.975580109268e-1 3.799341324519e-1 5.378421520145e-1 2.937833305369e-1 5.232408265004e-1 5.229990752490e-2 5.683636185301e-2 5.632986643328e-2 5.921445230645e-2 5.470904140759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975467709606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854419516802e-1 5.911372921994e-1 3.852658455601e-1 5.508191201019e-1 4.140402910772e-1 5.464428290254e-1 3.034082877382e-1 5.151390099079e-1 4.697124823808e-2 6.301501083961e-2 6.897138581527e-2 5.162392246095e-2 5.319151496149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021180158955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005506758509e-1 5.049337126969e-1 4.696468441007e-1 7.634436271125e-1 4.525884458498e-1 4.743026756802e-1 1.831533861025e-1 5.097440058954e-1 4.603932002637e-2 2.628596026256e-2 6.008793789343e-3 3.552045423674e-2 4.896225735147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993722850048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773238897980e-1 5.183064610756e-1 4.555468693021e-1 7.527694402343e-1 4.422048157536e-1 4.949465722081e-1 1.814868949697e-1 5.061102016021e-1 4.763580216513e-2 3.084866810665e-2 3.578928201834e-3 3.636840245919e-2 4.659590417131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977785568133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872013605934e-1 5.905946100897e-1 3.838757661280e-1 5.648314383290e-1 4.147570730016e-1 5.483054530713e-1 2.909557242534e-1 5.182783195116e-1 4.721001103213e-2 6.136284210756e-2 6.592497892503e-2 5.055416047826e-2 5.393383061209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995764811010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014557042590e-1 5.805423917417e-1 4.015113148329e-1 5.935489683911e-1 3.925962100053e-1 5.332256505770e-1 2.945442672659e-1 5.169103992582e-1 5.141061135695e-2 5.771335217526e-2 5.937649163631e-2 5.869024436422e-2 5.423920514644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018872985514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003071915409e-1 5.045925855452e-1 4.945390347049e-1 7.505182577267e-1 4.489815533366e-1 4.501751001730e-1 1.939583413666e-1 5.149940442477e-1 4.513340712045e-2 2.426641329742e-2 8.212496515048e-3 3.570935006586e-2 4.748520987379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995497603096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843232791761e-1 5.160286954269e-1 4.500877090218e-1 7.533566148438e-1 4.480814266724e-1 4.965355998570e-1 1.788638577990e-1 5.050146930437e-1 4.695607218314e-2 3.196778007543e-2 3.504657972069e-3 3.366636973035e-2 4.711084729443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976185488867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838963719942e-1 5.916617363826e-1 3.972796310058e-1 5.623528791233e-1 3.944615990913e-1 5.419511522630e-1 2.981485162002e-1 5.267378917818e-1 4.811487622292e-2 5.900823249307e-2 6.679204596217e-2 5.324900643343e-2 5.253154991303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028054025080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027467029335e-1 5.085648589513e-1 4.400928797607e-1 7.640202958659e-1 5.072993677754e-1 5.151870232288e-1 1.784845434193e-1 4.516504385633e-1 4.850190123209e-2 3.133594671318e-2 1.051200034683e-2 2.362944785760e-2 4.602861843212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994478068360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780664554298e-1 5.175169476047e-1 4.556928825525e-1 7.442153382302e-1 4.395039576032e-1 5.050615683237e-1 1.886126814874e-1 4.992920639562e-1 4.962747055160e-2 3.541787806484e-2 3.509635449907e-3 3.265719693124e-2 4.530399217468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990796832762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771437129651e-1 5.194339431495e-1 4.492453570123e-1 7.517385978959e-1 4.443173142112e-1 5.023067371635e-1 1.782856764732e-1 5.046270446150e-1 4.762412701475e-2 3.315048150876e-2 3.249738663103e-3 3.318737211286e-2 4.648672997686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034247460756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.172636551154e-1 4.975026815308e-1 4.665189552117e-1 7.534405950852e-1 4.808865411120e-1 4.956831940802e-1 1.963882703676e-1 4.666266363042e-1 4.837161406976e-2 2.772534226058e-2 1.176343519827e-2 2.703703466776e-2 4.503950575261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984627516638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.809723057866e-1 5.894167947862e-1 3.940172437426e-1 5.803866202013e-1 3.924013444934e-1 5.383158047525e-1 3.044553854501e-1 5.161402557578e-1 5.072554951273e-2 6.178366201007e-2 6.050113111073e-2 5.955214501352e-2 5.595927402062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021027735234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025862313959e-1 5.044987715769e-1 4.766475102834e-1 7.527138405269e-1 4.549180484266e-1 4.674641239303e-1 1.903102575997e-1 5.094001204697e-1 4.573282729845e-2 2.590587760621e-2 6.871606312144e-3 3.555964416760e-2 4.841887564051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018906867535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977739555266e-1 5.058992527267e-1 4.690795951532e-1 7.553626442398e-1 4.501351399228e-1 4.901895534545e-1 1.939018727235e-1 4.942912265178e-1 4.798987044013e-2 3.048142696344e-2 6.772172559270e-3 3.117300563280e-2 4.585715167462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011730873464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898682676541e-1 5.104051721128e-1 4.581217720827e-1 7.531333172554e-1 4.482554904658e-1 4.976368874762e-1 1.948537057056e-1 4.958404106871e-1 4.806984125491e-2 3.107871593080e-2 7.005448430895e-3 3.116435145341e-2 4.629749295414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992301081684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946539402872e-1 5.819428293563e-1 3.926078946600e-1 5.910084531555e-1 3.959889197239e-1 4.837950422413e-1 2.974872096146e-1 5.665644332615e-1 5.455117545111e-2 5.215345012136e-2 6.417823447320e-2 6.555884225462e-2 5.181065708367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994752758005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.036706875395e-1 5.782947652804e-1 4.005799165115e-1 5.919028419005e-1 4.039806013626e-1 4.770432894891e-1 2.982710582959e-1 5.559837522795e-1 5.461654723465e-2 5.164865208527e-2 6.387103707600e-2 6.444295783801e-2 5.044665111195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008779630014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906691357962e-1 5.109956001813e-1 4.569307243306e-1 7.518702690730e-1 4.448295561242e-1 4.999023912786e-1 1.935515039188e-1 4.956911537051e-1 4.858360361024e-2 3.241537914874e-2 6.326812049682e-3 3.085843730582e-2 4.615506349168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016306756543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902678462757e-1 5.114298147880e-1 4.658630677635e-1 7.593500009267e-1 4.423305237934e-1 4.801736988797e-1 1.831895781147e-1 5.213502641259e-1 4.637532994770e-2 2.630136597933e-2 4.804368569039e-3 3.591044901922e-2 4.896044835960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998698683759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753031826462e-1 5.205887223558e-1 4.332894743173e-1 7.558074143802e-1 4.467093685308e-1 5.111114773168e-1 1.793300621789e-1 5.086800524025e-1 4.718345311874e-2 3.415142602070e-2 2.364818459285e-3 3.553296497046e-2 4.864626706154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994750202829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761255488369e-1 5.202345180260e-1 4.454031130839e-1 7.521592348773e-1 4.424192485830e-1 5.010246030088e-1 1.805495740056e-1 5.095921013384e-1 4.667530781244e-2 3.371458845504e-2 3.267857805507e-3 3.508501194435e-2 4.849949505140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015478351886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953082997582e-1 5.084161878407e-1 4.637502318346e-1 7.613700321613e-1 4.446606599800e-1 4.817049441260e-1 1.807428605968e-1 5.179032818359e-1 4.618786615871e-2 2.641789781941e-2 4.651272904397e-3 3.555852262313e-2 4.880629424641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995201833923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737802229686e-1 5.214092852849e-1 4.445156257934e-1 7.516511595752e-1 4.419078235990e-1 5.102122066334e-1 1.786951873521e-1 5.075358328804e-1 4.839785072831e-2 3.431746239154e-2 2.248668965560e-3 3.347863869766e-2 4.705186905256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992805465957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754637620738e-1 5.201872809057e-1 4.450349331751e-1 7.518153489007e-1 4.369005346099e-1 5.042114411584e-1 1.787098548457e-1 5.153138648921e-1 4.760119659105e-2 3.323566830396e-2 2.453405181486e-3 3.424095306397e-2 4.763722225532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997302205085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781110021761e-1 5.178627388176e-1 4.463179829401e-1 7.621636147044e-1 4.428627219996e-1 5.033123957974e-1 1.741244443256e-1 5.080635035438e-1 4.702510773709e-2 3.308162394748e-2 1.962635692094e-3 3.489141923478e-2 4.752301416875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997541145178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799298621707e-1 5.177000919973e-1 4.435434414337e-1 7.615783520841e-1 4.440013018891e-1 5.074595857339e-1 1.716898598191e-1 5.080776309131e-1 4.694129572459e-2 3.289881002154e-2 1.641175048871e-3 3.431945072399e-2 4.776028761777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020361918556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970084990296e-1 5.072214817351e-1 4.662111002817e-1 7.625039967117e-1 4.509873759765e-1 5.028073296618e-1 1.802488636676e-1 4.888200952482e-1 4.995938669711e-2 3.481617838351e-2 5.078672556139e-3 2.878556265917e-2 4.591337594825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993024037642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739049586072e-1 5.200700927805e-1 4.360685463629e-1 7.519367475372e-1 4.514446959212e-1 5.119885231091e-1 1.818151244353e-1 5.004995732651e-1 4.724305265146e-2 3.565541668138e-2 2.895793491374e-3 3.200123480068e-2 4.750027799839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017410638680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980312547152e-1 5.064040091947e-1 4.542950511630e-1 7.496394668647e-1 4.792558739790e-1 5.065292939842e-1 1.920743712030e-1 4.698617275345e-1 4.752913722756e-2 3.240388649475e-2 7.287868067794e-3 2.812805596521e-2 4.597064228605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996318913174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032040939073e-1 5.793955500972e-1 3.955783886307e-1 6.047270001758e-1 3.937611015148e-1 5.078184017173e-1 2.907471151846e-1 5.408785899188e-1 5.877320008887e-2 6.207733240725e-2 5.493638235840e-2 5.512532310827e-2 4.929643406514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018316303458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913959871609e-1 5.126028216708e-1 4.676764960950e-1 7.506381564285e-1 4.670253830885e-1 4.975408602182e-1 1.884903389667e-1 4.803980913169e-1 4.819009252239e-2 3.352152847650e-2 7.159757112952e-3 2.708970234021e-2 4.658708806076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979963899258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903633120701e-1 5.883741066383e-1 4.144687755521e-1 5.598102513288e-1 3.899046905195e-1 5.064485281112e-1 2.957211948829e-1 5.552233351038e-1 5.234075566215e-2 4.893585160744e-2 6.766986517556e-2 6.415982780016e-2 4.654340480612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994237095966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000556751726e-1 5.810515485353e-1 3.956655604269e-1 6.010498138461e-1 3.920066492817e-1 5.124287477633e-1 2.900732224144e-1 5.420260828750e-1 5.839435280067e-2 6.162779779530e-2 5.558747589258e-2 5.527505657543e-2 4.899511258671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017081995771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983396490929e-1 5.056882855755e-1 4.558850654278e-1 7.509294016125e-1 4.830004379567e-1 5.054332577800e-1 1.920928708341e-1 4.649296591678e-1 4.742722812339e-2 3.290579991111e-2 7.745426712254e-3 2.730308749869e-2 4.540182607856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994051075531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822235810606e-1 5.169439424922e-1 4.496217182766e-1 7.592487536362e-1 4.431697535029e-1 5.015629994970e-1 1.730113477681e-1 5.073574755186e-1 4.727195335078e-2 3.167900830979e-2 2.311243064264e-3 3.241406459158e-2 4.723523446253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991628964218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771359983747e-1 5.190357511045e-1 4.374307335975e-1 7.503359388821e-1 4.483682243545e-1 5.078601874594e-1 1.820200861199e-1 5.053975968168e-1 4.606325728053e-2 3.298455881014e-2 2.992291310063e-3 3.326578432671e-2 4.873855578107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995090890517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800548058182e-1 5.185316947136e-1 4.405349685611e-1 7.505778688410e-1 4.544601874100e-1 5.051647504444e-1 1.795213697223e-1 5.022195517130e-1 4.577003674503e-2 3.330509903164e-2 3.442030940797e-3 3.290524515074e-2 4.860328142572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994356982510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768139430979e-1 5.191419724999e-1 4.488988395943e-1 7.545003328767e-1 4.394247121675e-1 5.075098825127e-1 1.774686975060e-1 5.057725550413e-1 4.826208507344e-2 3.366297672767e-2 2.628038907580e-3 3.347969142707e-2 4.679325507770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994092280258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830217861689e-1 5.164325816204e-1 4.483191238279e-1 7.608221278739e-1 4.458276383289e-1 4.994051994905e-1 1.718594460156e-1 5.069183612376e-1 4.658866073410e-2 3.244618179012e-2 2.112104820846e-3 3.257974994843e-2 4.775931840072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995912253015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816139286492e-1 5.170686906664e-1 4.448372779063e-1 7.606235466808e-1 4.483423604251e-1 5.067732723005e-1 1.722665321953e-1 5.035037768989e-1 4.736668497160e-2 3.223719500058e-2 1.746468915922e-3 3.224529409612e-2 4.728722430821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994990905410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799197234221e-1 5.174065642992e-1 4.492298710839e-1 7.555185568695e-1 4.475000127666e-1 5.021699505371e-1 1.785566596537e-1 5.013447347662e-1 4.765010184387e-2 3.254695708236e-2 2.918994373855e-3 3.361738115829e-2 4.661139755290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019598994609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000542188580e-1 5.061586594912e-1 4.797093440928e-1 7.528836795016e-1 4.495325476754e-1 4.662438605697e-1 1.877628346063e-1 5.148909409560e-1 4.552419932563e-2 2.517690338465e-2 6.417268258994e-3 3.656631130537e-2 4.867822658339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996683431503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773286967730e-1 5.191842354041e-1 4.433227665440e-1 7.549459781040e-1 4.480253829517e-1 5.073475592942e-1 1.783247821089e-1 5.033236795793e-1 4.828705685114e-2 3.369271661123e-2 2.535385886158e-3 3.369608840706e-2 4.666910298822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995127373589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813932454901e-1 5.168887780222e-1 4.507462498983e-1 7.577025247777e-1 4.429891513648e-1 5.009204952436e-1 1.766770942686e-1 5.040446204690e-1 4.781841370860e-2 3.334381233750e-2 2.836737095167e-3 3.314199287656e-2 4.662425803641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019159850985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006636657026e-1 5.061721332520e-1 4.534021729630e-1 7.552007051636e-1 4.794678206130e-1 4.992244139852e-1 1.863421972317e-1 4.770051572156e-1 4.701660014392e-2 3.282732018954e-2 6.387692035328e-3 2.854192255179e-2 4.690804993746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992574653317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944052549818e-1 5.852918888162e-1 3.889412725247e-1 5.908062662965e-1 4.068505597615e-1 5.384375305129e-1 2.917885006596e-1 5.127770577198e-1 4.964220673596e-2 6.317158072348e-2 5.739940603861e-2 5.693004572678e-2 5.613308281886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997310488774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753154670044e-1 5.201742161222e-1 4.493449845686e-1 7.582530022481e-1 4.429000044157e-1 4.991995114176e-1 1.795169366218e-1 5.061334593659e-1 4.766236925698e-2 3.419679870336e-2 2.266426036353e-3 3.511664031804e-2 4.723067269537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008510280340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875414710973e-1 5.144036598811e-1 4.747815381814e-1 7.531151761554e-1 4.427991436653e-1 4.676952265621e-1 1.855395447453e-1 5.210073093220e-1 4.574854495166e-2 2.497243736582e-2 6.460352952342e-3 3.557846019980e-2 4.886741526086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972567882772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923954905871e-1 5.888585929465e-1 3.979375583601e-1 5.705047188199e-1 3.861338395986e-1 5.457279001670e-1 2.852811597255e-1 5.278560449554e-1 5.013664072396e-2 5.568097012087e-2 6.474488050567e-2 5.678027020055e-2 5.052981606138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037913080410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148920184732e-1 4.979094160240e-1 4.732269380690e-1 7.716523083342e-1 4.709295816685e-1 4.710745194983e-1 1.819709636101e-1 4.959033356308e-1 4.638179476293e-2 2.672961632318e-2 9.245577467729e-3 2.952916028201e-2 4.846785026646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022052558066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922659663659e-1 5.104796667854e-1 4.473162918711e-1 7.698857617443e-1 4.703371807075e-1 5.018171705542e-1 1.759382875349e-1 4.878500497742e-1 4.740032969967e-2 3.681438676620e-2 4.882707023120e-3 2.906928139227e-2 4.799547784744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005614525066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826974161333e-1 5.142737182459e-1 4.432753173837e-1 7.719074626292e-1 4.526428562269e-1 5.015855134741e-1 1.729882726583e-1 5.002374417362e-1 4.652364771067e-2 3.430903805059e-2 1.706146022990e-3 3.575665012455e-2 4.771104466977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999942948744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783839082125e-1 5.172162527301e-1 4.472991552836e-1 7.517883162114e-1 4.526306666095e-1 4.988605187102e-1 1.836973541483e-1 5.018129968121e-1 4.676547213194e-2 3.498808432538e-2 2.993719153609e-3 3.595560308162e-2 4.755090133430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992952480663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775870207825e-1 5.195922589075e-1 4.463357290319e-1 7.509959455480e-1 4.417626366647e-1 5.090202511852e-1 1.793658726171e-1 5.023997812885e-1 4.909781849967e-2 3.375573594571e-2 2.449453313130e-3 3.439513223168e-2 4.619484464699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988355751972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879318110380e-1 5.870458404093e-1 3.846472695277e-1 5.932991152825e-1 3.884288296577e-1 5.477098387652e-1 2.905691424229e-1 5.234973176636e-1 5.070900607488e-2 6.206409832770e-2 5.977091010084e-2 5.739471100963e-2 5.528786169252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978808709330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935150011280e-1 5.865337550135e-1 3.896396684537e-1 5.789212928743e-1 3.937623536673e-1 5.484015145034e-1 2.881432590521e-1 5.213073922162e-1 5.026830793253e-2 5.842342917252e-2 6.358602867985e-2 5.467964452116e-2 5.162706211510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014377680959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910616329382e-1 5.119851021994e-1 4.706052943674e-1 7.618709967524e-1 4.443121630763e-1 4.719984300164e-1 1.808898644285e-1 5.202421420056e-1 4.628639904980e-2 2.564267612708e-2 5.272612594268e-3 3.524566025298e-2 4.896470715049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996469162058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780176706399e-1 5.184082604993e-1 4.471895141305e-1 7.537948222773e-1 4.452385727281e-1 5.055530098799e-1 1.786898896383e-1 5.052019975091e-1 4.791904791523e-2 3.332143707133e-2 2.458413925286e-3 3.397496658285e-2 4.670155926079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997775689451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778688314568e-1 5.187370741901e-1 4.409752365684e-1 7.581564601727e-1 4.436332901453e-1 5.083670106123e-1 1.764337744013e-1 5.097445579074e-1 4.715123460687e-2 3.301820257294e-2 1.864303571328e-3 3.359950523313e-2 4.822620801277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012129492620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907517484551e-1 5.112142870416e-1 4.412339987322e-1 7.543388528695e-1 4.701447762784e-1 5.138736354490e-1 1.842960729658e-1 4.850391817009e-1 4.793132192884e-2 3.346079131741e-2 5.153022304520e-3 2.769962593770e-2 4.699217763877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995081906999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776031382860e-1 5.191331828587e-1 4.487561996757e-1 7.539717558649e-1 4.398293481625e-1 5.085906936327e-1 1.772402261490e-1 5.052433554290e-1 4.861121024998e-2 3.375683298637e-2 2.565155600517e-3 3.332978408043e-2 4.645102402339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993837607931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800681574301e-1 5.183673361085e-1 4.396258726263e-1 7.506212726094e-1 4.510855453679e-1 5.055697309288e-1 1.793226480527e-1 5.051533412637e-1 4.581609305868e-2 3.327114904475e-2 3.140619868197e-3 3.297417867672e-2 4.882166289477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979097739493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916601147062e-1 5.866013463958e-1 4.235458826482e-1 5.591540595633e-1 3.886040082527e-1 4.972998011059e-1 2.956449719489e-1 5.581149477958e-1 5.143255642446e-2 4.668456128050e-2 6.945681147355e-2 6.384197025565e-2 4.705670764171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016867970467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929522166500e-1 5.110144803918e-1 4.617664450098e-1 7.515378929798e-1 4.644483893512e-1 5.017295901296e-1 1.874535917713e-1 4.840856667473e-1 4.767002428211e-2 3.221016718468e-2 7.009905127561e-3 2.830645147910e-2 4.668314936280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997778585199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759004149259e-1 5.196729826980e-1 4.450020437781e-1 7.593601023790e-1 4.431466853042e-1 5.066514128783e-1 1.753953053882e-1 5.083605654497e-1 4.767032383394e-2 3.465547455913e-2 1.724983604904e-3 3.266323152095e-2 4.757505887880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001916929451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808047158400e-1 5.157730529408e-1 4.499756650683e-1 7.647810570300e-1 4.434135423885e-1 5.040016705929e-1 1.758091920414e-1 5.027691436268e-1 4.816619046776e-2 3.524247185483e-2 2.203250033268e-3 3.275805512331e-2 4.621892244284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996019905403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764272468678e-1 5.189519161169e-1 4.385584899865e-1 7.538539785356e-1 4.505200173854e-1 5.114617316574e-1 1.798954343581e-1 5.002483433426e-1 4.767339212735e-2 3.590056060781e-2 2.738047357061e-3 3.268987307964e-2 4.710087398117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018417869722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958666741265e-1 5.069981924797e-1 4.647394018063e-1 7.667970708689e-1 4.487609313020e-1 5.029548073339e-1 1.796444283648e-1 4.892825530303e-1 4.951464978266e-2 3.343703704416e-2 5.620774187029e-3 2.921186931577e-2 4.558948008001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002423752469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829031277760e-1 5.160416752449e-1 4.520326791005e-1 7.622847746823e-1 4.406732924851e-1 5.072388433473e-1 1.727525650512e-1 5.025045380141e-1 4.940290020702e-2 3.657309222309e-2 1.839966129845e-3 3.280953617968e-2 4.536676202793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997755745033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758322567047e-1 5.196780477278e-1 4.449118239120e-1 7.594989244602e-1 4.473112354226e-1 5.040871677226e-1 1.742118908471e-1 5.068940035845e-1 4.719703124246e-2 3.593721995252e-2 1.849612080332e-3 3.265676730066e-2 4.768976407509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014378508743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905029992725e-1 5.114148792563e-1 4.426195401468e-1 7.521793183957e-1 4.743578960366e-1 5.122362681227e-1 1.865135492624e-1 4.820701045031e-1 4.785307164072e-2 3.385842800640e-2 6.097784030815e-3 2.753623790925e-2 4.713843215971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998453906133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794121647819e-1 5.176962531115e-1 4.398311197815e-1 7.597414362963e-1 4.451037685042e-1 5.081364163262e-1 1.756869622557e-1 5.085798249623e-1 4.681653409116e-2 3.367094505593e-2 1.833542488832e-3 3.366208043839e-2 4.828285803908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998049850595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797055094932e-1 5.173072662478e-1 4.415276391463e-1 7.611936184214e-1 4.474631909641e-1 5.068112878702e-1 1.735236046427e-1 5.071987109805e-1 4.702455654515e-2 3.352491033354e-2 1.763737431524e-3 3.326264054362e-2 4.774317797503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998607604320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798059467158e-1 5.174747274510e-1 4.427365560636e-1 7.581551627422e-1 4.419701013424e-1 5.077968886956e-1 1.769957254913e-1 5.095819122979e-1 4.788920872457e-2 3.265306115054e-2 2.015383085729e-3 3.428501055167e-2 4.724792000770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987888796658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896999187747e-1 5.864745915366e-1 4.011697153786e-1 5.893520555937e-1 3.849173111251e-1 5.376777528203e-1 2.925872846759e-1 5.231066870189e-1 5.112125282371e-2 5.902513203137e-2 5.881346480933e-2 6.004054181397e-2 5.390308825587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974530817575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891922016922e-1 5.877457613702e-1 3.808809167321e-1 5.749300370441e-1 4.001661372255e-1 5.521567050899e-1 2.888240794806e-1 5.232224904733e-1 4.832636315352e-2 6.092557220585e-2 6.426220592928e-2 5.118656791846e-2 5.271177926006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016703400248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928253902112e-1 5.093048083419e-1 4.632737772515e-1 7.656661058647e-1 4.480171743585e-1 4.802132163768e-1 1.789299052945e-1 5.172383399343e-1 4.659782976896e-2 2.661376317404e-2 4.520293446753e-3 3.438641580051e-2 4.911638042435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995304844164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755430561817e-1 5.198371521636e-1 4.499197612468e-1 7.537642945594e-1 4.424769595091e-1 5.004837414893e-1 1.782512000429e-1 5.084369982239e-1 4.752037078650e-2 3.503416317884e-2 2.322481783369e-3 3.457834246482e-2 4.713632253388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022524749232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997931307544e-1 5.061033337749e-1 4.592033916050e-1 7.654067522340e-1 4.554533476031e-1 4.826735558993e-1 1.764757115180e-1 5.131626928554e-1 4.634741897210e-2 2.721345929180e-2 3.427720406249e-3 3.702789467111e-2 5.023633964682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015610650957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974049780175e-1 5.080689520527e-1 4.413593076308e-1 7.625893386958e-1 4.681494972789e-1 5.118468803993e-1 1.777228783710e-1 4.859786700726e-1 4.862348187915e-2 3.344425316793e-2 3.913980955467e-3 2.938918902212e-2 4.711924341348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997637216801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788584047248e-1 5.177139789801e-1 4.496378199665e-1 7.615538883946e-1 4.394886848246e-1 5.052875733840e-1 1.762348171495e-1 5.049749952315e-1 4.843395507375e-2 3.405291543911e-2 2.320181330307e-3 3.288091219380e-2 4.619909010819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998606663867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797925676917e-1 5.175178532757e-1 4.418831507033e-1 7.637107743508e-1 4.501319517798e-1 5.038932432428e-1 1.718040365842e-1 5.062904734524e-1 4.667243228487e-2 3.452090615011e-2 1.758071883149e-3 3.254482968156e-2 4.808637278624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986562482688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845862309914e-1 5.874037378947e-1 4.012603846796e-1 5.861896458781e-1 3.851214777685e-1 5.360870690648e-1 2.994277889565e-1 5.206055681767e-1 5.160410153591e-2 6.019758582111e-2 6.000840478044e-2 5.994941365737e-2 5.412107348291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013563565611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956017023760e-1 5.085459867807e-1 4.492192999928e-1 7.541348506375e-1 4.666911887732e-1 5.038944536935e-1 1.839577518460e-1 4.889229220665e-1 4.737257986775e-2 3.268060920713e-2 5.214253645215e-3 2.969819087236e-2 4.762977585239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992540132239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771328218600e-1 5.196128835592e-1 4.421251690764e-1 7.533296422656e-1 4.452809770301e-1 5.080058275104e-1 1.786466243508e-1 5.051618887580e-1 4.794786641376e-2 3.311892544496e-2 2.659091852698e-3 3.267338238573e-2 4.684503173145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992813968848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763731017282e-1 5.189341803515e-1 4.493158105447e-1 7.535849857920e-1 4.372408464083e-1 5.021348841696e-1 1.803971138925e-1 5.116368724517e-1 4.785986219781e-2 3.233745048692e-2 2.745925142734e-3 3.339844410880e-2 4.685449157377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016589003023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955580998484e-1 5.085101945149e-1 4.450779808825e-1 7.523271331523e-1 4.774400546848e-1 5.089363781464e-1 1.882965169539e-1 4.788261898855e-1 4.734221717211e-2 3.357358105456e-2 6.711483307464e-3 2.696580949481e-2 4.702336392536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977873446079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889225395091e-1 5.866371358216e-1 3.835706466479e-1 5.716589478230e-1 4.074010553210e-1 5.481392525439e-1 2.965795782167e-1 5.155661655144e-1 4.848978727498e-2 6.116189636407e-2 6.593594758648e-2 5.190938300068e-2 5.190111045523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015176806416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929809300595e-1 5.101320927400e-1 4.652214445010e-1 7.582697424656e-1 4.457080844885e-1 4.803175198948e-1 1.805308786712e-1 5.198001591142e-1 4.653354057889e-2 2.631467659221e-2 4.883462438649e-3 3.560625536991e-2 4.887801950154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997468098122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787833301104e-1 5.184930448742e-1 4.440156005716e-1 7.566049921613e-1 4.417768407177e-1 5.066328173561e-1 1.788439420046e-1 5.060028289723e-1 4.819284901204e-2 3.349677329289e-2 2.563471826823e-3 3.495653294898e-2 4.710507427338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994561579242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775935643884e-1 5.189900875637e-1 4.441326923347e-1 7.588541591766e-1 4.444735653140e-1 5.088493237210e-1 1.734517477182e-1 5.065390916825e-1 4.765277319150e-2 3.238269854312e-2 1.822363923714e-3 3.264747133293e-2 4.717204035147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998418158863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799020365168e-1 5.172825850099e-1 4.460229339024e-1 7.576398115006e-1 4.438954121267e-1 5.035692257211e-1 1.783550077421e-1 5.078078867394e-1 4.692416938754e-2 3.292658617889e-2 2.507957759090e-3 3.368959608011e-2 4.789495019802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999863065215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803069845296e-1 5.167801489014e-1 4.533583173898e-1 7.561007656729e-1 4.426731446264e-1 4.974690238098e-1 1.792265448376e-1 5.081957646610e-1 4.739520379281e-2 3.294424564637e-2 3.137295402383e-3 3.511271543364e-2 4.716291051157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018646700624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954213561898e-1 5.080266762424e-1 4.797753773936e-1 7.538974037977e-1 4.463738545423e-1 4.661454700588e-1 1.872668455246e-1 5.197039201590e-1 4.547139036917e-2 2.537288409258e-2 6.399056058096e-3 3.617708020397e-2 4.861538599183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994365762936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790091951232e-1 5.186659404689e-1 4.392988329803e-1 7.503515344448e-1 4.476319082935e-1 5.060364138221e-1 1.796885987255e-1 5.083147692658e-1 4.624840455965e-2 3.300528395935e-2 2.825049072629e-3 3.427810503894e-2 4.901172718174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994615267617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791710573297e-1 5.182302511200e-1 4.461303781701e-1 7.589608276692e-1 4.411549693098e-1 5.076775915004e-1 1.725822044038e-1 5.086104001118e-1 4.792230878386e-2 3.241827763917e-2 1.885563087683e-3 3.295206231609e-2 4.691937617529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998324126832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807740567262e-1 5.164482933911e-1 4.514893890244e-1 7.594526101038e-1 4.448475083601e-1 5.019433573285e-1 1.763801098580e-1 5.033271210101e-1 4.788604007637e-2 3.238733752720e-2 2.571152587195e-3 3.437636753482e-2 4.644078330403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997682820534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815016266060e-1 5.168598333494e-1 4.439440988139e-1 7.608253970673e-1 4.452723909724e-1 5.052578973696e-1 1.742804401700e-1 5.073293054566e-1 4.732192231082e-2 3.226326158430e-2 2.465478114392e-3 3.301276203302e-2 4.734840668671e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995733402110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211313147107e0 4.028027725922e-1 1.172422224366e0 1.137187496160e0 1.874327621776e0 1.434111598065e-1 7.606267659947e-2 -6.958846965030e-2 5.201340937719e-3 1.690891730293e-2 1.254683755446e-2 9.601730740175e-3 3.535946818208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991418015497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210668100734e0 4.028785891634e-1 1.694249805047e0 1.130844471309e0 1.356007955970e0 -1.426443268067e-2 7.404439246669e-2 8.969990572312e-2 3.918723388837e-3 1.127786448774e-2 1.257524774410e-2 1.482510149168e-2 4.692290651582e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979079583305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194194098895e0 4.123080994799e-1 1.691353472713e0 1.127738434059e0 1.341069035142e0 -9.482778995956e-3 7.674725724616e-2 9.724023816775e-2 3.891607008669e-3 1.147597182005e-2 1.290017983202e-2 1.505231328240e-2 4.591654655044e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997055172422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214541230445e0 4.009524271757e-1 1.173929549301e0 1.140160763243e0 1.872892532223e0 1.399756811696e-1 7.629605066152e-2 -6.933365989626e-2 5.201935847211e-3 1.705771621501e-2 1.225780749711e-2 9.667123569719e-3 3.456014970334e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997983065930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229736200594e0 3.926998313479e-1 1.691292545614e0 1.140746772550e0 1.354629956077e0 -1.513992459746e-2 7.283755358350e-2 8.449126213769e-2 3.982901051816e-3 1.106434181329e-2 1.237550413488e-2 1.453959421519e-2 4.726527408658e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986750672400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204609050924e0 4.057909137425e-1 1.694633723686e0 1.127090003829e0 1.344260227298e0 -1.127848770287e-2 7.692613042260e-2 9.660716137960e-2 4.212784191069e-3 1.123920292482e-2 1.293633108570e-2 1.484992904013e-2 4.873701579036e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994506636646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226796875417e0 3.949807153365e-1 1.171258407204e0 1.138739414221e0 1.869969439697e0 1.394683839447e-1 7.428236596172e-2 -6.778648018229e-2 4.879877049210e-3 1.662147689766e-2 1.252456006835e-2 9.162955485222e-3 3.608645545856e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994877567431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220935876756e0 3.994095838083e-1 1.659723686891e0 1.125466151326e0 1.395223470038e0 -5.599103368797e-3 7.591754741680e-2 7.589514825096e-2 3.755415777635e-3 1.146287367224e-2 1.235953088455e-2 1.548221606199e-2 4.845169915904e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952993877488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.162608456527e0 4.299301785090e-1 1.130816630130e0 1.109999453865e0 1.840777130985e0 1.859453371539e-1 8.778756834726e-2 -4.626044969086e-2 5.369593432135e-3 1.739395189821e-2 1.489961539206e-2 9.583821769110e-3 4.142589170341e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989305730924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213186671030e0 4.033123857660e-1 1.667505017168e0 1.120396362511e0 1.381172385081e0 -6.167295935600e-3 7.943562642743e-2 8.219267226297e-2 3.888601814140e-3 1.151191498013e-2 1.237989026377e-2 1.563441038316e-2 4.857089171846e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978455030986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200829404156e0 4.099062574185e-1 1.680732077922e0 1.116002150846e0 1.364644807435e0 -6.984188649341e-3 7.776911694789e-2 8.805291291036e-2 3.724635535151e-3 1.148381380627e-2 1.260281232101e-2 1.524589401966e-2 4.445336318148e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977967359713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193111054712e0 4.130948103722e-1 1.699169710581e0 1.114392873943e0 1.338144841436e0 -9.667055039983e-3 7.914633900950e-2 1.021238252971e-1 4.061186424084e-3 1.136940673179e-2 1.317047307635e-2 1.507077288990e-2 4.779120279833e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970301388308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188863152040e0 4.162388201894e-1 1.682660716906e0 1.112057260093e0 1.342330431326e0 -5.312109897795e-3 8.062755394675e-2 1.041149737699e-1 4.116520543912e-3 1.151025424285e-2 1.314466365277e-2 1.520010315809e-2 4.749048336419e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971094499393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186339625370e0 4.171529874495e-1 1.682175311478e0 1.109414340206e0 1.346257360713e0 -3.523649616394e-3 8.024625717295e-2 1.041713991560e-1 4.060974191054e-3 1.142291664807e-2 1.350825592876e-2 1.507544209638e-2 4.793278599435e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003284050427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237225563840e0 3.890144417789e-1 1.693962349990e0 1.143157681664e0 1.361214821330e0 -1.739464326017e-2 7.111546096947e-2 7.878039375949e-2 3.847959956860e-3 1.101145242319e-2 1.218362833409e-2 1.446487111589e-2 4.700068525818e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984132890001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209528829599e0 4.037905200265e-1 1.166483573095e0 1.126812857361e0 1.856705416757e0 1.532808010440e-1 7.852041336500e-2 -5.934203000380e-2 5.261558915477e-3 1.669185996968e-2 1.322446917652e-2 9.228364339821e-3 3.946256355754e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988555675272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215428685008e0 4.006882848233e-1 1.177375433626e0 1.126594220419e0 1.859415589002e0 1.491005115377e-1 7.559308681567e-2 -6.348136245290e-2 5.168989616419e-3 1.647864242632e-2 1.312365890851e-2 9.226226528534e-3 3.843709013752e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966934188241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179163179248e0 4.206745401371e-1 1.673166523845e0 1.120281421128e0 1.335634274368e0 8.792285265838e-4 8.093355742013e-2 1.069030478078e-1 4.212327133793e-3 1.159570339371e-2 1.352354237129e-2 1.512210943942e-2 4.844733421712e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.008022465105e-2" y3="-2.119353523778e-2" z3="5.487238531357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187832761577e0" y3="6.869269696414e-1" z3="-3.166856826362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.159873784433e0" y3="2.127283514839e0" z3="-2.920009618955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.495352436331e-2" y3="2.882441567843e0" z3="6.320309542535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522713382884e0" y3="-5.719572425695e-3" z3="9.830053533985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279268511462e0" y3="6.848020133434e-1" z3="-1.919717333712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279800262621e0" y3="2.182518979354e0" z3="-1.167657404464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517924411628e0" y3="2.861733206721e0" z3="2.067539766773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958999519827e0" y3="1.628091844477e-2" z3="9.418149397769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718355880375e0" y3="7.209821778671e-1" z3="6.414693623822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691723632120e0" y3="2.140099897138e0" z3="8.518932457478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907808318720e0" y3="2.889185428140e0" z3="-1.328476993571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381998980180e0" y3="-1.673488246008e-2" z3="-7.491614199538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184409339180e0" y3="6.917591783687e-1" z3="-6.370518224757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208506394103e0" y3="2.141300107398e0" z3="-2.938514382502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401354576212e0" y3="2.876570302326e0" z3="6.310074645836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882202301262e0" y3="-1.844744746061e-2" z3="1.091302534277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646358970536e0" y3="6.855908371511e-1" z3="-2.005034504668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656394593478e0" y3="2.187911409927e0" z3="-8.344632395485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867845704107e0" y3="2.857959900792e0" z3="3.404867504735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230140632775e1" y3="-8.221653180047e-3" z3="2.040122701156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106724510412e1" y3="7.021588854927e-1" z3="1.969475851367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106682055481e1" y3="2.143474589920e0" z3="3.163094524820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227205021601e1" y3="2.869606060927e0" z3="3.344314684209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471702214511e1" y3="1.211399493680e-2" z3="-1.550539453052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351509391760e1" y3="6.963369884935e-1" z3="9.421743991705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347850787193e1" y3="2.150190914413e0" z3="-7.481273052793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475487792056e1" y3="2.905299724317e0" z3="-8.624979023113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724307015606e1" y3="-3.003227446227e-2" z3="-2.691032283346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594746723027e1" y3="7.355736099016e-1" z3="-3.245380879605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599107360479e1" y3="2.161509731665e0" z3="-3.751061843845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719504095872e1" y3="2.828831276990e0" z3="5.611159260010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969180541680e1" y3="1.681385747679e-2" z3="6.270163594904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846629160145e1" y3="7.276890470358e-1" z3="-4.672571482287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842275886326e1" y3="2.101814444065e0" z3="-3.001286463854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965005731629e1" y3="2.860014794290e0" z3="-2.130683285343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246058306972e-2" y3="4.241030481415e0" z3="2.799769572646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237408720536e0" y3="4.951374832754e0" z3="3.005701545767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233254649429e0" y3="6.380311466829e0" z3="4.062283033683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.036947408381e-3" y3="7.091834413194e0" z3="4.228026110650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493377017620e0" y3="4.274410480803e0" z3="3.713174325053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250166246123e0" y3="4.977283817854e0" z3="3.985399742370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236896811796e0" y3="6.372489157483e0" z3="4.250223098170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467537790805e0" y3="7.111205575312e0" z3="3.365179104124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937445710969e0" y3="4.290179124185e0" z3="2.525056468757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719326955287e0" y3="4.981363341305e0" z3="3.960566871799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718976848141e0" y3="6.403467951750e0" z3="3.099277640677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919955284043e0" y3="7.072347629571e0" z3="7.486168258083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388927048778e0" y3="4.245822792742e0" z3="2.514865401558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153341599778e0" y3="4.968353193289e0" z3="2.613956433822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161987922352e0" y3="6.392475694865e0" z3="1.683954536029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386751167971e0" y3="7.061542771212e0" z3="6.823101988455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847808253784e0" y3="4.261824808185e0" z3="4.821953344999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618094009965e0" y3="4.963471130891e0" z3="3.846057455340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610782503530e0" y3="6.372345408913e0" z3="2.700520901156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847494064544e0" y3="7.060593464917e0" z3="2.053674447025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229588921299e1" y3="4.264292016301e0" z3="4.640545439194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107018252755e1" y3="4.974690890093e0" z3="5.397733795002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105495580120e1" y3="6.396634368049e0" z3="4.065261315098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230112043020e1" y3="7.121207947088e0" z3="3.409444789430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475533769763e1" y3="4.310121944844e0" z3="2.826272737222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354394489160e1" y3="4.991684443448e0" z3="4.312765037497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353785107673e1" y3="6.402969911402e0" z3="4.445265447405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477190509004e1" y3="7.099758872260e0" z3="3.467472584903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721530957789e1" y3="4.260123359631e0" z3="1.355076995506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598912128495e1" y3="4.987899352427e0" z3="2.235967758706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597507956377e1" y3="6.387830074999e0" z3="2.303470570207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718250494636e1" y3="7.123084845668e0" z3="-1.073116659251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967088591084e1" y3="4.262269774481e0" z3="1.621857728046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843215917515e1" y3="4.931655787659e0" z3="1.631216680409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847483635502e1" y3="6.368158948622e0" z3="-6.161735965350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968798470562e1" y3="7.101827321194e0" z3="2.615720007718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.130050949109e-2" y3="8.484326624391e0" z3="2.722315155722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232587742552e0" y3="9.216520938272e0" z3="2.751209711641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233585315690e0" y3="1.065382220452e1" z3="2.236810852096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.251061657992e-2" y3="1.137756994035e1" z3="9.124386013665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442826368328e0" y3="8.470798126750e0" z3="1.668627911814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199370262008e0" y3="9.176365229824e0" z3="-5.464567292207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223666466793e0" y3="1.065893383608e1" z3="-1.668819391504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487707009499e0" y3="1.136397106539e1" z3="1.046422330360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892817387426e0" y3="8.478694101336e0" z3="-3.332548529015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633116539651e0" y3="9.221563307417e0" z3="-1.948127421359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691090065804e0" y3="1.065469840867e1" z3="8.847166221474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915100030560e0" y3="1.134082708391e1" z3="2.294851300098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410295832566e0" y3="8.488999167435e0" z3="-2.290116516541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152805198350e0" y3="9.254722671413e0" z3="-3.445984076030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149846510023e0" y3="1.065319945398e1" z3="9.072184554621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359556146753e0" y3="1.132066421667e1" z3="2.483393347992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835416568328e0" y3="8.470665477630e0" z3="-1.839557080488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622902974659e0" y3="9.231370105183e0" z3="5.420755591651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613085409869e0" y3="1.059997930097e1" z3="1.895968115523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856697805346e0" y3="1.131528468181e1" z3="2.383777373576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232170112224e1" y3="8.462963245940e0" z3="2.282529914024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111159884962e1" y3="9.217036737833e0" z3="-2.838741248405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108162234660e1" y3="1.065000936160e1" z3="3.880008108855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228459435772e1" y3="1.134664748775e1" z3="1.153439130105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479723683982e1" y3="8.501715284682e0" z3="1.264049265447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356458319804e1" y3="9.144007679102e0" z3="-2.270178287008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353975263942e1" y3="1.069019076801e1" z3="-2.345064862037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477624796661e1" y3="1.137672096519e1" z3="5.031175389894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563816338e1" y3="8.550508156664e0" z3="1.446178940167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598888640257e1" y3="9.234222758526e0" z3="1.158683114004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599131335942e1" y3="1.066184233416e1" z3="5.778753426370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722763063025e1" y3="1.133954948759e1" z3="1.112954444543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966064888823e1" y3="8.504444486756e0" z3="2.712977663439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843043076563e1" y3="9.224907415745e0" z3="2.275903652330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843010240675e1" y3="1.064982644351e1" z3="2.484559382528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967262889843e1" y3="1.136505118423e1" z3="2.611357867000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.615576737515e-3" y3="1.276128606334e1" z3="4.227943984094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207130935666e0" y3="1.349315444239e1" z3="1.603591497556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226180574773e0" y3="1.490023699205e1" z3="4.473276080626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.114657867738e-2" y3="1.562525264870e1" z3="-3.370327341555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494753510461e0" y3="1.275894184406e1" z3="1.693998198916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263859906827e0" y3="1.344201948662e1" z3="-2.036189026846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287066053352e0" y3="1.490682563475e1" z3="-3.356689528968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497352143881e0" y3="1.562485710849e1" z3="6.427730249492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914318975908e0" y3="1.275585570193e1" z3="3.727660116989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692909796824e0" y3="1.346750162316e1" z3="2.893374262588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689693689140e0" y3="1.490556952995e1" z3="2.501717058776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919973945788e0" y3="1.560470919108e1" z3="3.164859919675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375308400859e0" y3="1.274497378321e1" z3="3.857117635160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150983515499e0" y3="1.345982537547e1" z3="4.124913479797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159871122719e0" y3="1.487978148772e1" z3="3.509116657007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380837523096e0" y3="1.555385722761e1" z3="1.938728591333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848280357771e0" y3="1.272645231239e1" z3="3.109439256318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605100416667e0" y3="1.344781529704e1" z3="3.299929012575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585936665612e0" y3="1.485009931557e1" z3="1.898119270295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809558383943e0" y3="1.557150799101e1" z3="-1.815525494395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229450358941e1" y3="1.274163468608e1" z3="3.124945665232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106532767086e1" y3="1.342036407751e1" z3="2.805871643441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109381513515e1" y3="1.482536918017e1" z3="-9.062010475832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233382493244e1" y3="1.556564575258e1" z3="4.248542414753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473120989452e1" y3="1.277507602057e1" z3="2.031931869480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352767248543e1" y3="1.346986288665e1" z3="2.873464757393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351579284248e1" y3="1.490244138566e1" z3="2.191877298068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476863079268e1" y3="1.562980179324e1" z3="2.666465132766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725238754656e1" y3="1.278116890143e1" z3="-9.280611832189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596167284819e1" y3="1.352254402985e1" z3="-1.949750302223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599378053425e1" y3="1.494097676455e1" z3="2.830874483515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721848570117e1" y3="1.561878794260e1" z3="3.126169821724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968144559794e1" y3="1.279053584556e1" z3="2.570633312615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847851562448e1" y3="1.350647896612e1" z3="2.066519635262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846213696316e1" y3="1.490166272496e1" z3="2.618822443551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968956980850e1" y3="1.561048156608e1" z3="1.983322021894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.582557609734e-3" y3="1.709935830917e1" z3="-1.698818788221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227012105482e0" y3="1.776173543045e1" z3="2.087138678215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211691343760e0" y3="1.916778693074e1" z3="2.703728238139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.887999036929e-2" y3="1.986562474097e1" z3="2.039833667920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482902096118e0" y3="1.702946039385e1" z3="1.618307730525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273650236971e0" y3="1.776467904092e1" z3="8.948934096099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272983809119e0" y3="1.914534083746e1" z3="2.023481279531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514004782453e0" y3="1.986123055430e1" z3="2.268356200412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912269039793e0" y3="1.700023410798e1" z3="2.456349951210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713501891515e0" y3="1.772797867624e1" z3="2.704937764692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725650134706e0" y3="1.915270349324e1" z3="2.474737719997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951764774312e0" y3="1.987164476017e1" z3="1.854018500464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398272754808e0" y3="1.697414569691e1" z3="-1.636517431151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124633768358e0" y3="1.772595931925e1" z3="-8.583930971025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165508162994e0" y3="1.916145187137e1" z3="1.281338302003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382674259050e0" y3="1.984533322003e1" z3="1.015419677409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847429299175e0" y3="1.702894587998e1" z3="-2.052084726744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637278890823e0" y3="1.772745144634e1" z3="2.274832118733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631581842139e0" y3="1.912543002678e1" z3="9.037794515520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861817056799e0" y3="1.983099370059e1" z3="1.441480657691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229552325536e1" y3="1.697900701434e1" z3="-2.882975892759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106182977322e1" y3="1.771410017171e1" z3="-3.982452234461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108380556253e1" y3="1.911628780512e1" z3="9.807935445722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231192251995e1" y3="1.984773856928e1" z3="1.171842738961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478967160840e1" y3="1.702893943031e1" z3="1.882312796476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357978474804e1" y3="1.773723948375e1" z3="-2.002912662463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354169062751e1" y3="1.917617582111e1" z3="3.055228555300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475214999149e1" y3="1.987028195234e1" z3="4.208785991362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722292274544e1" y3="1.703590969316e1" z3="3.532631260352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599671494827e1" y3="1.773682287416e1" z3="2.691548284716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599987780861e1" y3="1.915400610058e1" z3="1.160235007664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721063312213e1" y3="1.982792195426e1" z3="9.029162587221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969220833242e1" y3="1.704501484916e1" z3="2.552284694362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845198390233e1" y3="1.774391588624e1" z3="3.406541920638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844757815436e1" y3="1.915515791566e1" z3="2.570310783759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967669388269e1" y3="1.987679900633e1" z3="2.245289228077e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.114977268670e-1" y3="1.647986777215e1" z3="-1.504559155524e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675052465724e0" y3="1.730486342056e1" z3="-1.382781038167e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301587896720e1" y3="1.734535088758e1" z3="-1.494619252664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404872528096e0" y3="1.408350542091e1" z3="-1.529603931920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043596980503e1" y3="1.507327210384e1" z3="-1.399822451496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660159593178e1" y3="1.320904352486e1" z3="-1.306325493946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.199884997499e0" y3="9.861094724550e0" z3="-1.378634633454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883924277016e0" y3="8.923880186976e0" z3="-1.548203555385e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355282676490e1" y3="9.919638192596e0" z3="-1.446029761573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109290970853e0" y3="8.793777963536e0" z3="-1.521264637884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042824104551e1" y3="8.792719186102e0" z3="-1.495025771067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785910160043e1" y3="6.728313217831e0" z3="-1.334678835337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.811168603337e0" y3="2.572692379705e0" z3="-1.499974503882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.487288745825e0" y3="2.619052571267e0" z3="-1.450856792559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401444231473e1" y3="2.624309625093e0" z3="-1.347176538760e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304951543734e0" y3="1.468821830535e0" z3="-1.405109747362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.731267645760e0" y3="1.517300719554e0" z3="-1.389165422602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659621310099e1" y3="2.906994344725e-1" z3="-1.531985518791e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0201,-.0212,.0549;-1.1878,.6869,-.0317;-1.1599,2.1273,-.292;.035,2.8824,.0632;2.5227,-.0057,.0983;1.2793,.6848,-.192;1.2798,2.1825,-.1168;2.5179,2.8617,.2068;4.959,.0163,.0942;3.7184,.721,.0641;3.6917,2.1401,.0852;4.9078,2.8892,-.1328;7.382,-.0167,-.0075;6.1844,.6918,-.0637;6.2085,2.1413,-.2939;7.4014,2.8766,.0631;9.8822,-.0184,.1091;8.6464,.6856,-.2005;8.6564,2.1879,-.0834;9.8678,2.858,.3405;12.3014,-.0082,.204;11.0672,.7022,.1969;11.0668,2.1435,.3163;12.2721,2.8696,.3344;14.717,.0121,-.0155;13.5151,.6963,.0942;13.4785,2.1502,-.0748;14.7549,2.9053,-.0862;17.2431,-.03,-.2691;15.9475,.7356,-.3245;15.9911,2.1615,-.0375;17.195,2.8288,.0561;19.6918,.0168,.0627;18.4663,.7277,-.0467;18.4228,2.1018,-.03;19.6501,2.86,-.2131;.0125,4.241,.28;-1.2374,4.9514,.3006;-1.2333,6.3803,.4062;-.006,7.0918,.4228;2.4934,4.2744,.3713;1.2502,4.9773,.3985;1.2369,6.3725,.425;2.4675,7.1112,.3365;4.9374,4.2902,.2525;3.7193,4.9814,.3961;3.719,6.4035,.3099;4.92,7.0723,.0749;7.3889,4.2458,.2515;6.1533,4.9684,.2614;6.162,6.3925,.1684;7.3868,7.0615,.0682;9.8478,4.2618,.4822;8.6181,4.9635,.3846;8.6108,6.3723,.2701;9.8475,7.0606,.2054;12.2959,4.2643,.4641;11.0702,4.9747,.5398;11.055,6.3966,.4065;12.3011,7.1212,.3409;14.7553,4.3101,.2826;13.5439,4.9917,.4313;13.5379,6.403,.4445;14.7719,7.0998,.3467;17.2153,4.2601,.1355;15.9891,4.9879,.2236;15.9751,6.3878,.2303;17.1825,7.1231,-.1073;19.6709,4.2623,.1622;18.4322,4.9317,.1631;18.4748,6.3682,-.0616;19.688,7.1018,.2616;-.0313,8.4843,.2722;-1.2326,9.2165,.2751;-1.2336,10.6538,.2237;-.0225,11.3776,.0912;2.4428,8.4708,.1669;1.1994,9.1764,-.0546;1.2237,10.6589,-.1669;2.4877,11.364,.1046;4.8928,8.4787,-.3333;3.6331,9.2216,-.1948;3.6911,10.6547,.0885;4.9151,11.3408,.2295;7.4103,8.489,-.229;6.1528,9.2547,-.3446;6.1498,10.6532,.0907;7.3596,11.3207,.2483;9.8354,8.4707,-.184;8.6229,9.2314,.0542;8.6131,10.6,.1896;9.8567,11.3153,.2384;12.3217,8.463,.0228;11.1116,9.217,-.2839;11.0816,10.65,.0388;12.2846,11.3466,.1153;14.7972,8.5017,.1264;13.5646,9.144,-.227;13.5398,10.6902,-.2345;14.7762,11.3767,.0503;17.2156,8.5505,.1446;15.9889,9.2342,.1159;15.9913,10.6618,.0578;17.2276,11.3395,.1113;19.6606,8.5044,.2713;18.4304,9.2249,.2276;18.4301,10.6498,.2485;19.6726,11.3651,.2611;-.0046,12.7613,.0423;-1.2071,13.4932,.1604;-1.2262,14.9002,.0447;-.0111,15.6253,-.337;2.4948,12.7589,.1694;1.2639,13.442,-.2036;1.2871,14.9068,-.3357;2.4974,15.6249,.0643;4.9143,12.7559,.3728;3.6929,13.4675,.2893;3.6897,14.9056,.2502;4.92,15.6047,.3165;7.3753,12.745,.3857;6.151,13.4598,.4125;6.1599,14.8798,.3509;7.3808,15.5539,.1939;9.8483,12.7265,.3109;8.6051,13.4478,.33;8.5859,14.8501,.1898;9.8096,15.5715,-.1816;12.2945,12.7416,.3125;11.0653,13.4204,.2806;11.0938,14.8254,-.0906;12.3338,15.5656,.0425;14.7312,12.7751,.2032;13.5277,13.4699,.2873;13.5158,14.9024,.2192;14.7686,15.6298,.2666;17.2524,12.7812,-.0928;15.9617,13.5225,-.0195;15.9938,14.941,.2831;17.2185,15.6188,.3126;19.6814,12.7905,.2571;18.4785,13.5065,.2067;18.4621,14.9017,.2619;19.6896,15.6105,.1983;.0066,17.0994,-.1699;-1.227,17.7617,.2087;-1.2117,19.1678,.2704;.0289,19.8656,.204;2.4829,17.0295,.1618;1.2737,17.7647,.0895;1.273,19.1453,.2023;2.514,19.8612,.2268;4.9123,17.0002,.2456;3.7135,17.728,.2705;3.7257,19.1527,.2475;4.9518,19.8716,.1854;7.3983,16.9741,-.1637;6.1246,17.726,-.0858;6.1655,19.1615,.1281;7.3827,19.8453,.1015;9.8474,17.0289,-.0205;8.6373,17.7275,.0227;8.6316,19.1254,.0904;9.8618,19.831,.1441;12.2955,16.979,-.2883;11.0618,17.7141,-.0398;11.0838,19.1163,.0981;12.3119,19.8477,.1172;14.7897,17.0289,.1882;13.5798,17.7372,-.2003;13.5417,19.1762,.0306;14.7521,19.8703,.0421;17.2229,17.0359,.3533;15.9967,17.7368,.2692;15.9999,19.154,.116;17.2106,19.8279,.0903;19.6922,17.045,.2552;18.452,17.7439,.3407;18.4476,19.1552,.257;19.6767,19.8768,.2245;-.1115,16.4799,-1.5046;6.6751,17.3049,-1.3828;13.0159,17.3454,-1.4946;1.4049,14.0835,-1.5296;10.436,15.0733,-1.3998;16.6016,13.209,-1.3063;1.1999,9.8611,-1.3786;6.8839,8.9239,-1.5482;13.5528,9.9196,-1.446;4.1093,8.7938,-1.5213;10.4282,8.7927,-1.495;17.8591,6.7283,-1.3347;-1.8112,2.5727,-1.5;5.4873,2.6191,-1.4509;14.0144,2.6243,-1.3472;1.305,1.4688,-1.4051;8.7313,1.5173,-1.3892;16.5962,.2907,-1.532;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="115">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="2.008022465105e-2" y3="-2.119353523778e-2" z3="5.487238531357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187832761577e0" y3="6.869269696414e-1" z3="-3.166856826362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.159873784433e0" y3="2.127283514839e0" z3="-2.920009618955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.495352436331e-2" y3="2.882441567843e0" z3="6.320309542535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522713382884e0" y3="-5.719572425695e-3" z3="9.830053533985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279268511462e0" y3="6.848020133434e-1" z3="-1.919717333712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279800262621e0" y3="2.182518979354e0" z3="-1.167657404464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517924411628e0" y3="2.861733206721e0" z3="2.067539766773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958999519827e0" y3="1.628091844477e-2" z3="9.418149397769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718355880375e0" y3="7.209821778671e-1" z3="6.414693623822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691723632120e0" y3="2.140099897138e0" z3="8.518932457478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907808318720e0" y3="2.889185428140e0" z3="-1.328476993571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381998980180e0" y3="-1.673488246008e-2" z3="-7.491614199538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184409339180e0" y3="6.917591783687e-1" z3="-6.370518224757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208506394103e0" y3="2.141300107398e0" z3="-2.938514382502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401354576212e0" y3="2.876570302326e0" z3="6.310074645836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882202301262e0" y3="-1.844744746061e-2" z3="1.091302534277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646358970536e0" y3="6.855908371511e-1" z3="-2.005034504668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656394593478e0" y3="2.187911409927e0" z3="-8.344632395485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867845704107e0" y3="2.857959900792e0" z3="3.404867504735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230140632775e1" y3="-8.221653180047e-3" z3="2.040122701156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106724510412e1" y3="7.021588854927e-1" z3="1.969475851367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106682055481e1" y3="2.143474589920e0" z3="3.163094524820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227205021601e1" y3="2.869606060927e0" z3="3.344314684209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471702214511e1" y3="1.211399493680e-2" z3="-1.550539453052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351509391760e1" y3="6.963369884935e-1" z3="9.421743991705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347850787193e1" y3="2.150190914413e0" z3="-7.481273052793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475487792056e1" y3="2.905299724317e0" z3="-8.624979023113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724307015606e1" y3="-3.003227446227e-2" z3="-2.691032283346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594746723027e1" y3="7.355736099016e-1" z3="-3.245380879605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599107360479e1" y3="2.161509731665e0" z3="-3.751061843845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719504095872e1" y3="2.828831276990e0" z3="5.611159260010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969180541680e1" y3="1.681385747679e-2" z3="6.270163594904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846629160145e1" y3="7.276890470358e-1" z3="-4.672571482287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842275886326e1" y3="2.101814444065e0" z3="-3.001286463854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965005731629e1" y3="2.860014794290e0" z3="-2.130683285343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246058306972e-2" y3="4.241030481415e0" z3="2.799769572646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237408720536e0" y3="4.951374832754e0" z3="3.005701545767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233254649429e0" y3="6.380311466829e0" z3="4.062283033683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.036947408381e-3" y3="7.091834413194e0" z3="4.228026110650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493377017620e0" y3="4.274410480803e0" z3="3.713174325053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250166246123e0" y3="4.977283817854e0" z3="3.985399742370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.236896811796e0" y3="6.372489157483e0" z3="4.250223098170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467537790805e0" y3="7.111205575312e0" z3="3.365179104124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937445710969e0" y3="4.290179124185e0" z3="2.525056468757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719326955287e0" y3="4.981363341305e0" z3="3.960566871799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718976848141e0" y3="6.403467951750e0" z3="3.099277640677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919955284043e0" y3="7.072347629571e0" z3="7.486168258083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388927048778e0" y3="4.245822792742e0" z3="2.514865401558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153341599778e0" y3="4.968353193289e0" z3="2.613956433822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161987922352e0" y3="6.392475694865e0" z3="1.683954536029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386751167971e0" y3="7.061542771212e0" z3="6.823101988455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847808253784e0" y3="4.261824808185e0" z3="4.821953344999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618094009965e0" y3="4.963471130891e0" z3="3.846057455340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610782503530e0" y3="6.372345408913e0" z3="2.700520901156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847494064544e0" y3="7.060593464917e0" z3="2.053674447025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229588921299e1" y3="4.264292016301e0" z3="4.640545439194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107018252755e1" y3="4.974690890093e0" z3="5.397733795002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105495580120e1" y3="6.396634368049e0" z3="4.065261315098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230112043020e1" y3="7.121207947088e0" z3="3.409444789430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475533769763e1" y3="4.310121944844e0" z3="2.826272737222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354394489160e1" y3="4.991684443448e0" z3="4.312765037497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353785107673e1" y3="6.402969911402e0" z3="4.445265447405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477190509004e1" y3="7.099758872260e0" z3="3.467472584903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721530957789e1" y3="4.260123359631e0" z3="1.355076995506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598912128495e1" y3="4.987899352427e0" z3="2.235967758706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597507956377e1" y3="6.387830074999e0" z3="2.303470570207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718250494636e1" y3="7.123084845668e0" z3="-1.073116659251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967088591084e1" y3="4.262269774481e0" z3="1.621857728046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843215917515e1" y3="4.931655787659e0" z3="1.631216680409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847483635502e1" y3="6.368158948622e0" z3="-6.161735965350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968798470562e1" y3="7.101827321194e0" z3="2.615720007718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.130050949109e-2" y3="8.484326624391e0" z3="2.722315155722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232587742552e0" y3="9.216520938272e0" z3="2.751209711641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233585315690e0" y3="1.065382220452e1" z3="2.236810852096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.251061657992e-2" y3="1.137756994035e1" z3="9.124386013665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442826368328e0" y3="8.470798126750e0" z3="1.668627911814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199370262008e0" y3="9.176365229824e0" z3="-5.464567292207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223666466793e0" y3="1.065893383608e1" z3="-1.668819391504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487707009499e0" y3="1.136397106539e1" z3="1.046422330360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.892817387426e0" y3="8.478694101336e0" z3="-3.332548529015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633116539651e0" y3="9.221563307417e0" z3="-1.948127421359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691090065804e0" y3="1.065469840867e1" z3="8.847166221474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915100030560e0" y3="1.134082708391e1" z3="2.294851300098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410295832566e0" y3="8.488999167435e0" z3="-2.290116516541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152805198350e0" y3="9.254722671413e0" z3="-3.445984076030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149846510023e0" y3="1.065319945398e1" z3="9.072184554621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359556146753e0" y3="1.132066421667e1" z3="2.483393347992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835416568328e0" y3="8.470665477630e0" z3="-1.839557080488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622902974659e0" y3="9.231370105183e0" z3="5.420755591651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613085409869e0" y3="1.059997930097e1" z3="1.895968115523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856697805346e0" y3="1.131528468181e1" z3="2.383777373576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232170112224e1" y3="8.462963245940e0" z3="2.282529914024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111159884962e1" y3="9.217036737833e0" z3="-2.838741248405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108162234660e1" y3="1.065000936160e1" z3="3.880008108855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228459435772e1" y3="1.134664748775e1" z3="1.153439130105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479723683982e1" y3="8.501715284682e0" z3="1.264049265447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356458319804e1" y3="9.144007679102e0" z3="-2.270178287008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353975263942e1" y3="1.069019076801e1" z3="-2.345064862037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477624796661e1" y3="1.137672096519e1" z3="5.031175389894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563816338e1" y3="8.550508156664e0" z3="1.446178940167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598888640257e1" y3="9.234222758526e0" z3="1.158683114004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599131335942e1" y3="1.066184233416e1" z3="5.778753426370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722763063025e1" y3="1.133954948759e1" z3="1.112954444543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966064888823e1" y3="8.504444486756e0" z3="2.712977663439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843043076563e1" y3="9.224907415745e0" z3="2.275903652330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843010240675e1" y3="1.064982644351e1" z3="2.484559382528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967262889843e1" y3="1.136505118423e1" z3="2.611357867000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.615576737515e-3" y3="1.276128606334e1" z3="4.227943984094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207130935666e0" y3="1.349315444239e1" z3="1.603591497556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226180574773e0" y3="1.490023699205e1" z3="4.473276080626e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.114657867738e-2" y3="1.562525264870e1" z3="-3.370327341555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494753510461e0" y3="1.275894184406e1" z3="1.693998198916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263859906827e0" y3="1.344201948662e1" z3="-2.036189026846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287066053352e0" y3="1.490682563475e1" z3="-3.356689528968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497352143881e0" y3="1.562485710849e1" z3="6.427730249492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914318975908e0" y3="1.275585570193e1" z3="3.727660116989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692909796824e0" y3="1.346750162316e1" z3="2.893374262588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689693689140e0" y3="1.490556952995e1" z3="2.501717058776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919973945788e0" y3="1.560470919108e1" z3="3.164859919675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375308400859e0" y3="1.274497378321e1" z3="3.857117635160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150983515499e0" y3="1.345982537547e1" z3="4.124913479797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159871122719e0" y3="1.487978148772e1" z3="3.509116657007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380837523096e0" y3="1.555385722761e1" z3="1.938728591333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848280357771e0" y3="1.272645231239e1" z3="3.109439256318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.605100416667e0" y3="1.344781529704e1" z3="3.299929012575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585936665612e0" y3="1.485009931557e1" z3="1.898119270295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809558383943e0" y3="1.557150799101e1" z3="-1.815525494395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229450358941e1" y3="1.274163468608e1" z3="3.124945665232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106532767086e1" y3="1.342036407751e1" z3="2.805871643441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109381513515e1" y3="1.482536918017e1" z3="-9.062010475832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233382493244e1" y3="1.556564575258e1" z3="4.248542414753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473120989452e1" y3="1.277507602057e1" z3="2.031931869480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352767248543e1" y3="1.346986288665e1" z3="2.873464757393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351579284248e1" y3="1.490244138566e1" z3="2.191877298068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476863079268e1" y3="1.562980179324e1" z3="2.666465132766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725238754656e1" y3="1.278116890143e1" z3="-9.280611832189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596167284819e1" y3="1.352254402985e1" z3="-1.949750302223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599378053425e1" y3="1.494097676455e1" z3="2.830874483515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721848570117e1" y3="1.561878794260e1" z3="3.126169821724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968144559794e1" y3="1.279053584556e1" z3="2.570633312615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847851562448e1" y3="1.350647896612e1" z3="2.066519635262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846213696316e1" y3="1.490166272496e1" z3="2.618822443551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968956980850e1" y3="1.561048156608e1" z3="1.983322021894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.582557609734e-3" y3="1.709935830917e1" z3="-1.698818788221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227012105482e0" y3="1.776173543045e1" z3="2.087138678215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.211691343760e0" y3="1.916778693074e1" z3="2.703728238139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.887999036929e-2" y3="1.986562474097e1" z3="2.039833667920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482902096118e0" y3="1.702946039385e1" z3="1.618307730525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273650236971e0" y3="1.776467904092e1" z3="8.948934096099e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272983809119e0" y3="1.914534083746e1" z3="2.023481279531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514004782453e0" y3="1.986123055430e1" z3="2.268356200412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912269039793e0" y3="1.700023410798e1" z3="2.456349951210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713501891515e0" y3="1.772797867624e1" z3="2.704937764692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725650134706e0" y3="1.915270349324e1" z3="2.474737719997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951764774312e0" y3="1.987164476017e1" z3="1.854018500464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398272754808e0" y3="1.697414569691e1" z3="-1.636517431151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124633768358e0" y3="1.772595931925e1" z3="-8.583930971025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165508162994e0" y3="1.916145187137e1" z3="1.281338302003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382674259050e0" y3="1.984533322003e1" z3="1.015419677409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847429299175e0" y3="1.702894587998e1" z3="-2.052084726744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.637278890823e0" y3="1.772745144634e1" z3="2.274832118733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631581842139e0" y3="1.912543002678e1" z3="9.037794515520e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861817056799e0" y3="1.983099370059e1" z3="1.441480657691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229552325536e1" y3="1.697900701434e1" z3="-2.882975892759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106182977322e1" y3="1.771410017171e1" z3="-3.982452234461e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108380556253e1" y3="1.911628780512e1" z3="9.807935445722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231192251995e1" y3="1.984773856928e1" z3="1.171842738961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478967160840e1" y3="1.702893943031e1" z3="1.882312796476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357978474804e1" y3="1.773723948375e1" z3="-2.002912662463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354169062751e1" y3="1.917617582111e1" z3="3.055228555300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475214999149e1" y3="1.987028195234e1" z3="4.208785991362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722292274544e1" y3="1.703590969316e1" z3="3.532631260352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599671494827e1" y3="1.773682287416e1" z3="2.691548284716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599987780861e1" y3="1.915400610058e1" z3="1.160235007664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721063312213e1" y3="1.982792195426e1" z3="9.029162587221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969220833242e1" y3="1.704501484916e1" z3="2.552284694362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845198390233e1" y3="1.774391588624e1" z3="3.406541920638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844757815436e1" y3="1.915515791566e1" z3="2.570310783759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967669388269e1" y3="1.987679900633e1" z3="2.245289228077e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.114977268670e-1" y3="1.647986777215e1" z3="-1.504559155524e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675052465724e0" y3="1.730486342056e1" z3="-1.382781038167e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301587896720e1" y3="1.734535088758e1" z3="-1.494619252664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.404872528096e0" y3="1.408350542091e1" z3="-1.529603931920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043596980503e1" y3="1.507327210384e1" z3="-1.399822451496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660159593178e1" y3="1.320904352486e1" z3="-1.306325493946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.199884997499e0" y3="9.861094724550e0" z3="-1.378634633454e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883924277016e0" y3="8.923880186976e0" z3="-1.548203555385e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355282676490e1" y3="9.919638192596e0" z3="-1.446029761573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109290970853e0" y3="8.793777963536e0" z3="-1.521264637884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042824104551e1" y3="8.792719186102e0" z3="-1.495025771067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785910160043e1" y3="6.728313217831e0" z3="-1.334678835337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.811168603337e0" y3="2.572692379705e0" z3="-1.499974503882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.487288745825e0" y3="2.619052571267e0" z3="-1.450856792559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401444231473e1" y3="2.624309625093e0" z3="-1.347176538760e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304951543734e0" y3="1.468821830535e0" z3="-1.405109747362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.731267645760e0" y3="1.517300719554e0" z3="-1.389165422602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659621310099e1" y3="2.906994344725e-1" z3="-1.531985518791e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0201,-.0212,.0549;-1.1878,.6869,-.0317;-1.1599,2.1273,-.292;.035,2.8824,.0632;2.5227,-.0057,.0983;1.2793,.6848,-.192;1.2798,2.1825,-.1168;2.5179,2.8617,.2068;4.959,.0163,.0942;3.7184,.721,.0641;3.6917,2.1401,.0852;4.9078,2.8892,-.1328;7.382,-.0167,-.0075;6.1844,.6918,-.0637;6.2085,2.1413,-.2939;7.4014,2.8766,.0631;9.8822,-.0184,.1091;8.6464,.6856,-.2005;8.6564,2.1879,-.0834;9.8678,2.858,.3405;12.3014,-.0082,.204;11.0672,.7022,.1969;11.0668,2.1435,.3163;12.2721,2.8696,.3344;14.717,.0121,-.0155;13.5151,.6963,.0942;13.4785,2.1502,-.0748;14.7549,2.9053,-.0862;17.2431,-.03,-.2691;15.9475,.7356,-.3245;15.9911,2.1615,-.0375;17.195,2.8288,.0561;19.6918,.0168,.0627;18.4663,.7277,-.0467;18.4228,2.1018,-.03;19.6501,2.86,-.2131;.0125,4.241,.28;-1.2374,4.9514,.3006;-1.2333,6.3803,.4062;-.006,7.0918,.4228;2.4934,4.2744,.3713;1.2502,4.9773,.3985;1.2369,6.3725,.425;2.4675,7.1112,.3365;4.9374,4.2902,.2525;3.7193,4.9814,.3961;3.719,6.4035,.3099;4.92,7.0723,.0749;7.3889,4.2458,.2515;6.1533,4.9684,.2614;6.162,6.3925,.1684;7.3868,7.0615,.0682;9.8478,4.2618,.4822;8.6181,4.9635,.3846;8.6108,6.3723,.2701;9.8475,7.0606,.2054;12.2959,4.2643,.4641;11.0702,4.9747,.5398;11.055,6.3966,.4065;12.3011,7.1212,.3409;14.7553,4.3101,.2826;13.5439,4.9917,.4313;13.5379,6.403,.4445;14.7719,7.0998,.3467;17.2153,4.2601,.1355;15.9891,4.9879,.2236;15.9751,6.3878,.2303;17.1825,7.1231,-.1073;19.6709,4.2623,.1622;18.4322,4.9317,.1631;18.4748,6.3682,-.0616;19.688,7.1018,.2616;-.0313,8.4843,.2722;-1.2326,9.2165,.2751;-1.2336,10.6538,.2237;-.0225,11.3776,.0912;2.4428,8.4708,.1669;1.1994,9.1764,-.0546;1.2237,10.6589,-.1669;2.4877,11.364,.1046;4.8928,8.4787,-.3333;3.6331,9.2216,-.1948;3.6911,10.6547,.0885;4.9151,11.3408,.2295;7.4103,8.489,-.229;6.1528,9.2547,-.3446;6.1498,10.6532,.0907;7.3596,11.3207,.2483;9.8354,8.4707,-.184;8.6229,9.2314,.0542;8.6131,10.6,.1896;9.8567,11.3153,.2384;12.3217,8.463,.0228;11.1116,9.217,-.2839;11.0816,10.65,.0388;12.2846,11.3466,.1153;14.7972,8.5017,.1264;13.5646,9.144,-.227;13.5398,10.6902,-.2345;14.7762,11.3767,.0503;17.2156,8.5505,.1446;15.9889,9.2342,.1159;15.9913,10.6618,.0578;17.2276,11.3395,.1113;19.6606,8.5044,.2713;18.4304,9.2249,.2276;18.4301,10.6498,.2485;19.6726,11.3651,.2611;-.0046,12.7613,.0423;-1.2071,13.4932,.1604;-1.2262,14.9002,.0447;-.0111,15.6253,-.337;2.4948,12.7589,.1694;1.2639,13.442,-.2036;1.2871,14.9068,-.3357;2.4974,15.6249,.0643;4.9143,12.7559,.3728;3.6929,13.4675,.2893;3.6897,14.9056,.2502;4.92,15.6047,.3165;7.3753,12.745,.3857;6.151,13.4598,.4125;6.1599,14.8798,.3509;7.3808,15.5539,.1939;9.8483,12.7265,.3109;8.6051,13.4478,.33;8.5859,14.8501,.1898;9.8096,15.5715,-.1816;12.2945,12.7416,.3125;11.0653,13.4204,.2806;11.0938,14.8254,-.0906;12.3338,15.5656,.0425;14.7312,12.7751,.2032;13.5277,13.4699,.2873;13.5158,14.9024,.2192;14.7686,15.6298,.2666;17.2524,12.7812,-.0928;15.9617,13.5225,-.0195;15.9938,14.941,.2831;17.2185,15.6188,.3126;19.6814,12.7905,.2571;18.4785,13.5065,.2067;18.4621,14.9017,.2619;19.6896,15.6105,.1983;.0066,17.0994,-.1699;-1.227,17.7617,.2087;-1.2117,19.1678,.2704;.0289,19.8656,.204;2.4829,17.0295,.1618;1.2737,17.7647,.0895;1.273,19.1453,.2023;2.514,19.8612,.2268;4.9123,17.0002,.2456;3.7135,17.728,.2705;3.7257,19.1527,.2475;4.9518,19.8716,.1854;7.3983,16.9741,-.1637;6.1246,17.726,-.0858;6.1655,19.1615,.1281;7.3827,19.8453,.1015;9.8474,17.0289,-.0205;8.6373,17.7275,.0227;8.6316,19.1254,.0904;9.8618,19.831,.1441;12.2955,16.979,-.2883;11.0618,17.7141,-.0398;11.0838,19.1163,.0981;12.3119,19.8477,.1172;14.7897,17.0289,.1882;13.5798,17.7372,-.2003;13.5417,19.1762,.0306;14.7521,19.8703,.0421;17.2229,17.0359,.3533;15.9967,17.7368,.2692;15.9999,19.154,.116;17.2106,19.8279,.0903;19.6922,17.045,.2552;18.452,17.7439,.3407;18.4476,19.1552,.257;19.6767,19.8768,.2245;-.1115,16.4799,-1.5046;6.6751,17.3049,-1.3828;13.0159,17.3454,-1.4946;1.4049,14.0835,-1.5296;10.436,15.0733,-1.3998;16.6016,13.209,-1.3063;1.1999,9.8611,-1.3786;6.8839,8.9239,-1.5482;13.5528,9.9196,-1.446;4.1093,8.7938,-1.5213;10.4282,8.7927,-1.495;17.8591,6.7283,-1.3347;-1.8112,2.5727,-1.5;5.4873,2.6191,-1.4509;14.0144,2.6243,-1.3472;1.305,1.4688,-1.4051;8.7313,1.5173,-1.3892;16.5962,.2907,-1.532;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4747653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3099136</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297322</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4606091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4366525</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294170</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4504854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4131321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324331</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4435864</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4352368</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0333227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4422280</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4391059</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328853</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4419965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4401096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4419492</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4406948</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4419080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4412379</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317074</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4418933</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4415037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317350</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.441380</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.375010401366e-1 1.492610352294e-1 -1.315765850527e-2 1.073167226550e-3 -1.648892248064e-1 1.557717511317e-2 5.162020279927e-2 -4.613962495290e-2 3.700528264664e-2 -1.270829534614e-1 -4.490120743390e-2 4.220666603580e-3 1.493365563191e-1 -1.013061134186e-2 4.824786369359e-2 -1.923659864061e-1 -2.290083712401e-1 4.300933975476e-2 1.738156531140e-1 1.257062399668e-1 -1.697830090702e-2 -1.960289044688e-1 2.331306182852e-1 2.671882315854e-2 -4.566539148581e-2 1.184026351504e-2 -1.463117813441e-1 -9.339823415708e-2 -1.701279322753e-1 -1.420453242730e-2 6.940094988915e-2 4.535293433612e-2 -3.049253346465e-2 2.230640529002e-2 4.737912903153e-4 -2.786151123779e-2 -2.363604323401e-1 5.712359109669e-3 2.245723352608e-2 1.701750152870e-1 -1.392334400262e-1 7.272472173045e-2 -1.714004153989e-1 5.564477487716e-3 -3.862430354251e-2 9.301504105829e-2 1.057888204912e-1 3.238902686287e-2 1.429318484884e-2 1.588695582820e-3 
6.167625502480e-2 -1.176475610915e-2 -2.911686539013e-2 -1.218626912879e-1 -4.316853909509e-2 3.122751790912e-2 8.204935151874e-2 -1.575894252326e-2 1.558758037411e-2 -3.201871209857e-2 3.325943570173e-2 -7.126106251789e-2 -4.142817765009e-2 -3.377307380118e-2 6.556915124590e-2 9.977265845541e-2 -7.065517334477e-2 -3.836227269685e-2 -4.168148643791e-2 1.657293039201e-1 -6.777970603885e-2 1.422480427767e-2 2.950866647327e-2 -1.092248293466e-1 1.638045401133e-2 -2.180884049793e-4 -1.419674362927e-1 9.015813867315e-2 -8.632925167216e-3 1.852648156009e-1 5.861402402572e-3 -2.422285490476e-1 -1.562716542996e-1 -7.285769938562e-2 -3.246930777606e-3 9.022427357580e-3 4.839970725671e-3 -2.325567098878e-1 1.768815803897e-1 7.036572062518e-2 4.622567678680e-1 6.869076123662e-2 6.075062351233e-3 -3.004857427228e-1 -3.111955565943e-1 -9.990731317043e-2 3.960115566533e-1 -5.214525325721e-2 -1.845481577463e-2 -1.286782210742e-1 7.333200947801e-2 5.365488438411e-4 3.360219943962e-2 1.668187667729e-1 -3.036681801471e-2 
1.578982430933e-2 -1.054525582022e-1 -4.796470626376e-2 7.316138836073e-3 1.323174330209e-1 6.009621130587e-2 4.798364862963e-2 2.403685914467e-2 1.110697678004e-2 1.417377069013e-1 1.915916429624e-2 4.917622568188e-2 4.171231440119e-2 -2.211814668516e-1 3.403209296493e-3 1.144664292291e-1 -1.141315395464e-1 -5.075876221149e-3 6.305139783461e-2 -7.781235189149e-2 6.661944763721e-3 -9.397767051536e-2 1.496305748200e-1 5.547408952867e-2 -9.129239461063e-2 -3.204586087097e-1 5.844512202090e-2 1.092464797477e-1 -2.537563728498e-2 -7.987429212655e-2 -2.633069928810e-1 9.183971775860e-2 -4.077848106994e-2 3.532696556168e-1 -6.186934199785e-2 4.791575423274e-2 -3.327890043690e-2 1.273987715092e-1 5.282709363599e-3 3.880296693446e-2 -1.200622475499e-2 5.137551965905e-2 -1.059667016815e-1 1.454129739841e-1 -3.428749152984e-2 8.104861780493e-3 -1.855076019790e-1 4.481854849605e-2 -2.910745417335e-2 -5.433332372797e-2 -7.505516206040e-3 -1.073826414715e-1 -6.156142001860e-2 -2.902787041689e-2 -5.429188629639e-2 
1.016225007643e-1 1.035233736638e-1 -1.194134414286e-1 -1.797791797174e-1 -9.899245527202e-2 1.426124251871e-1 1.972062914216e-2 -2.105857957963e-2 -9.521215416672e-2 -3.770947788403e-2 5.881242664902e-2 2.176131976641e-1 2.481558622621e-1 -2.320935191521e-3 -4.976617123279e-2 -1.313079234065e-1 5.556119379246e-2 4.345909134228e-2 -3.188800628509e-2 3.513236286556e-2 1.933547167857e-1 -6.387531054880e-2 -7.076572995653e-2 -2.098420070945e-1 4.072053463494e-2 -2.658128380715e-2 5.024749399832e-2 9.251986521316e-3 1.244687691386e-2 -1.240679811930e-1 -1.254392400377e-2 1.753422388980e-2 2.702163824202e-1 8.953175722896e-2 -3.997353944107e-2 -2.660674216853e-1 4.238694764935e-2 7.263653726983e-2 1.113656908686e-1 5.396002209402e-2 2.965861596930e-3 -7.291899637561e-2 -1.936377820225e-1 6.813223335957e-2 5.621259385115e-2 8.005148522981e-2 -7.760525514409e-2 -7.833286740186e-2 6.299561841960e-2 3.654123923479e-2 1.262368078423e-1 6.087568697308e-2 -3.983837194125e-2 -2.075710378094e-1 -1.676719927699e-1 
-2.761795922946e-2 -2.101969549289e-1 2.695166391077e-1 3.984459777509e-2 1.707946863921e-1 -4.372556038664e-2 -1.263848705578e-2 1.143961566617e-1 -9.598352522373e-2 -2.460360078332e-2 3.202205862717e-2 1.963798937188e-1 -2.389252292346e-2 -9.289700623991e-2 4.624009242876e-1 4.119734808062e-2 1.350371233735e-1 -6.839165740339e-2 3.398130286144e-2 1.217571920055e-1 -4.692223401268e-2 2.025333973522e-2 3.418601080894e-1 -2.138759485521e-1 -3.389213766566e-2 4.391490749922e-2 -2.012997851685e-1 -1.007436967960e-1 5.173178258432e-2 -4.701322205669e-2 -1.254010010802e-1 -4.561826269458e-1 3.369421321903e-1 -4.456535088663e-2 -2.602043667392e-2 2.271998568749e-3 -2.933685725833e-2 1.223191765522e-1 9.563366694528e-2 -3.119440848589e-2 -8.486981283240e-2 -7.440099644814e-2 -5.158489748994e-2 1.781492798618e-2 1.218731042176e-2 -2.911621738379e-2 2.123165775150e-1 8.585532680782e-2 7.257572368880e-2 1.632257146040e-2 1.436577403535e-2 5.293828093856e-2 -1.018274733222e-1 1.607061527756e-2 3.796071515489e-2 
-1.113623418642e-1 -1.052606125253e-1 -7.301691135682e-2 3.611233988705e-2 4.223917826859e-2 -1.048121398619e-1 3.058735688584e-2 2.087039938356e-2 4.852658049731e-2 -3.553308379687e-2 -7.290365030065e-2 -1.371240479509e-2 -9.553873999369e-3 -2.056122156708e-2 -1.967649677702e-2 1.127423802851e-1 3.420081929487e-2 -7.341601315903e-2 -1.272820034452e-1 -7.574320105455e-2 -6.072131231837e-2 -4.906267492774e-2 -1.465672798495e-1 6.345340277437e-2 -1.088825356051e-1 1.535567411722e-1 1.122463677229e-1 9.434280974345e-2 1.739678220300e-2 1.685035125724e-2 1.594287517154e-1 8.162732880544e-2 2.708762159177e-2 9.134426891505e-3 9.221365359249e-2 -1.143979672327e-1 -7.761712281535e-2 1.722301622127e-1 -4.543202823902e-2 -3.297979753519e-2 -1.363252528529e-1 1.409847406521e-1 1.171789182187e-1 1.101065111972e-1 2.242162945613e-2 -2.323794760223e-1 1.349632705958e-2 3.915762767457e-2 1.390772073144e-1 1.340097979707e-1 -1.542103682655e-3 -2.227524921947e-1 -7.303675424260e-2 2.675259499183e-2 -1.093189596449e-2 
-3.669760867154e-1 5.671454805034e-2 1.513817668593e-1 4.183884438151e-1 -4.970931672707e-2 2.201510028765e-1 -8.861204930221e-2 -4.554409549074e-2 -1.160570871607e-2 -7.317791038589e-2 -1.079530410476e-1 -7.340988753583e-2 -2.071904408059e-1 -5.540526403203e-3 1.160768127313e-2 7.829388001761e-2 -1.997796656520e-1 -1.224272852694e-1 1.452560766683e-1 -1.058376188820e-1 6.395620693059e-2 -2.799664700054e-2 1.433428359624e-2 9.092945068158e-3 -3.785425050907e-2 2.157414904794e-2 9.414202130800e-2 1.900139555450e-1 2.612749066931e-2 -9.240108449151e-2 -6.595127702737e-2 4.677941008983e-2 1.079608783171e-1 -1.580648075939e-1 -4.571497703465e-2 3.646768811729e-2 -2.250812474815e-2 3.119936423731e-2 7.116151521611e-2 1.741581668093e-1 6.511304724772e-3 -1.613469700978e-1 -1.168245115659e-1 -3.615824283228e-2 7.284765311816e-2 -1.411380302921e-1 2.835891043118e-2 1.046617333162e-1 6.104515530351e-2 -5.866095340114e-2 -2.007842973639e-1 1.318765688948e-1 -2.241566680249e-3 -3.723819795049e-2 -9.633714046122e-2 
5.665694517145e-2 1.100101026537e-1 -2.199764445442e-1 -1.434135004079e-1 -3.428803975552e-3 5.862102732605e-2 -3.090322470036e-3 6.404206441774e-2 -1.134665775802e-1 2.722642686402e-2 -1.230576044568e-1 9.791612298562e-2 -3.867892455700e-2 -3.331215546201e-1 -6.545441097211e-2 -6.261560436776e-2 -4.145665826187e-2 8.280859887823e-2 -4.654321608678e-2 -1.369456683161e-2 -1.389829396404e-1 4.303486095412e-2 4.701453886232e-1 -7.253605875968e-2 7.515345023189e-2 1.040985720034e-2 1.258013475380e-1 3.466828564071e-2 1.393987664318e-1 -1.788999694134e-1 1.904886943525e-1 3.367601820978e-2 -8.610844803624e-2 -1.334563938440e-1 -4.204963507217e-2 1.034662133223e-1 -3.559788424288e-3 -4.248600311999e-2 1.037898798344e-1 5.526512745155e-2 -7.637617299195e-2 -3.374673304352e-1 7.752623437400e-3 -7.625065545669e-2 2.457072053779e-2 2.745427438320e-2 -4.726995816449e-2 4.993480302591e-2 -2.448264161096e-2 2.499458436338e-2 8.860672277799e-3 2.504423496769e-2 5.326525125840e-2 -3.455572819735e-1 -9.281210136139e-2 
1.146666853848e-3 1.204508714611e-1 8.004046333515e-2 5.395943551092e-2 2.146032607798e-1 2.395234481252e-2 -6.248118662193e-2 -1.535021691426e-1 4.633931040172e-3 -1.291034546736e-2 -1.801818176221e-1 2.106083531804e-2 5.962739143064e-2 2.268273798650e-1 6.096510202952e-2 -2.033253057819e-2 8.895193287578e-2 -2.525974229090e-2 -1.969129852493e-1 -6.686311759817e-2 3.602986242971e-2 -2.150811536647e-1 1.922685236372e-1 1.129351154257e-2 1.231507343185e-2 -4.600502082058e-2 9.147816519286e-2 1.957514018687e-2 4.011997619046e-2 3.389407861705e-2 1.057237652463e-1 -1.082231800243e-1 6.219865031937e-2 3.731396966319e-2 1.592909657163e-2 1.612039560030e-2 4.118377220965e-4 -6.834478702510e-2 2.411704418216e-2 -3.903221855594e-2 3.708775582784e-1 -9.263995095388e-3 1.527259601351e-1 1.930229461062e-2 -5.995541742696e-2 7.931165737092e-3 5.638962525472e-2 4.493134873924e-2 1.848295481561e-1 1.273019721703e-1 5.767571516592e-2 -6.040964634276e-2 2.953283164576e-2 -2.825818009888e-2 -4.445597341160e-2 
-9.394025438565e-2 -7.576153690344e-2 2.045368623095e-1 1.289476220848e-1 5.732199879636e-2 -2.653385299184e-1 1.147516725339e-1 5.041306832927e-2 -7.132362650546e-2 7.143098928403e-2 -5.506391753925e-2 3.415893897585e-2 -6.270669738344e-4 -2.401073677952e-2 -1.186113974654e-1 -3.434304408751e-1 -5.936639480396e-2 -3.342529765343e-2 1.303552150090e-1 -3.171715034405e-2 -7.499968824763e-2 -6.584027517671e-2 6.234946299517e-2 1.064001019208e-2 1.498991664802e-1 1.025097207761e-2 9.296435995301e-2 -1.757864614368e-1 2.814961235031e-2 4.416699241753e-2 1.244568004445e-1 3.951568888400e-2 -2.931078924929e-2 -1.973272872620e-3 -1.451990689389e-2 2.042202916541e-1 1.036301981562e-1 -5.833600168717e-2 -3.924263646212e-1 -3.279041691568e-2 9.251217975780e-2 2.739828226813e-1 9.379415428189e-2 2.631672296628e-2 -4.722880943036e-2 -3.355733146536e-2 4.230849305064e-2 -7.926135652741e-2 -6.572641374146e-2 -1.655648286114e-2 1.107812052151e-2 -6.460856988171e-2 6.465090353293e-2 1.001530181834e-1 1.902454274988e-3 
-2.957949294097e-2 6.066195720864e-2 -4.439912283397e-3 -7.912102301063e-2 -8.230378372474e-2 -1.743956974876e-2 1.912510503514e-1 2.370539295432e-2 6.880354249089e-2 1.347990208090e-1 -2.343129835332e-1 1.218251585318e-1 -1.666303279586e-1 1.681186873686e-3 -8.384609779220e-2 5.800084858501e-2 6.953479319626e-3 -6.692772479634e-2 4.370075487256e-3 -6.516729973292e-2 1.269446555074e-2 -1.350752585240e-1 1.659638288883e-1 5.401136107119e-2 1.137463366360e-1 1.613286472201e-2 -6.317134114239e-2 5.278874033472e-2 -5.751547007662e-2 5.813103154125e-2 6.564222905237e-2 -9.444477832331e-2 1.224571076151e-1 -1.528745372189e-2 5.479432892031e-2 -5.235494426281e-3 1.569023999424e-2 3.265647133241e-2 -1.398222621472e-2 3.331006610782e-2 -1.697719146065e-2 7.667986867772e-2 -9.377938842000e-2 5.716402719095e-2 -1.327271859640e-1 -3.641759434445e-2 1.060429823951e-1 -2.175400815289e-2 -1.864106907238e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.208138403346e-2 -3.292398216866e-3 7.835248441391e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.701453886232e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.168019676650e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.701453886232e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018482768209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956345603174e-1 5.085430556319e-1 4.629963407180e-1 7.588161206990e-1 4.567800337633e-1 5.042757113501e-1 1.811644724094e-1 4.867169272384e-1 4.935322168176e-2 3.293210510522e-2 5.140691153082e-3 3.049168554956e-2 4.563784259201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019696043433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022191203411e-1 5.045963734724e-1 4.681851258244e-1 7.629309851015e-1 4.557599435582e-1 4.746493693251e-1 1.812630114483e-1 5.084777225497e-1 4.614768988476e-2 2.639002330150e-2 5.373686603554e-3 3.503654808142e-2 4.866644394084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990565515148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867269673168e-1 5.875159833083e-1 3.902378932954e-1 5.830608523944e-1 3.941981987944e-1 5.412376928683e-1 3.041867505674e-1 5.125979700572e-1 5.040229336362e-2 6.408073697428e-2 6.182079348347e-2 5.848569350229e-2 5.601368922239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034063575893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125847980834e-1 5.000751085216e-1 4.635710111913e-1 7.602036796382e-1 4.868852447284e-1 5.020892208901e-1 1.887037699865e-1 4.603747794970e-1 4.874125598251e-2 2.987946299624e-2 1.040899524381e-2 2.545952269693e-2 4.508672643725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012833917199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942092302845e-1 5.097001789671e-1 4.509478511673e-1 7.611123100785e-1 4.574525070317e-1 5.076062004954e-1 1.833168496300e-1 4.879394064550e-1 4.787464769146e-2 3.198452466219e-2 5.313093572592e-3 2.867074636692e-2 4.670637079625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995679325702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941145003964e-1 5.847489539580e-1 3.943379288822e-1 5.921249802098e-1 3.941662973097e-1 4.995089505078e-1 2.931659577682e-1 5.568856953582e-1 5.700189867577e-2 5.753046866261e-2 6.015366730369e-2 6.251530386373e-2 4.942472280594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979277644678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929522612191e-1 5.870563916673e-1 3.955590328263e-1 5.780010528160e-1 3.846358034315e-1 5.081871358589e-1 2.869682715111e-1 5.650193718374e-1 5.303140627262e-2 4.993531041669e-2 6.470519941507e-2 6.375847508928e-2 4.946793231666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018882706644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901672134255e-1 5.109971906156e-1 4.581908670861e-1 7.642430887894e-1 4.622674637203e-1 4.974988391278e-1 1.870070787551e-1 4.846499526752e-1 4.758503504296e-2 3.236156670349e-2 6.262770523189e-3 3.040087539099e-2 4.725076478799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990456725092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770030200362e-1 5.192571246168e-1 4.521274336826e-1 7.535808901627e-1 4.340287748661e-1 5.011365151635e-1 1.791737880151e-1 5.112183554660e-1 4.742532872633e-2 3.163084188972e-2 3.100599534005e-3 3.391695526287e-2 4.685709767045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997131663836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745908597249e-1 5.210253585135e-1 4.414340387945e-1 7.494856069215e-1 4.505015872556e-1 5.069404665129e-1 1.811093147977e-1 5.038995126554e-1 4.673067007343e-2 3.533805360164e-2 3.185671913965e-3 3.437641138741e-2 4.851411168315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008476967281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900689483424e-1 5.126168986805e-1 4.285864520672e-1 7.435959894103e-1 4.719216268447e-1 5.179302909692e-1 1.907798525809e-1 4.868315607788e-1 4.656044137980e-2 3.507975660367e-2 6.635466881049e-3 2.865179781054e-2 4.921788493190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973045089953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931764572087e-1 5.851559507852e-1 4.001688776295e-1 5.669764682116e-1 3.864848373173e-1 5.446161856644e-1 2.959010223482e-1 5.228613700516e-1 4.900037710512e-2 5.807731620289e-2 6.938167276864e-2 5.079706570185e-2 5.044748895768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020158176466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984892064258e-1 5.063736043267e-1 4.604955561700e-1 7.706046149743e-1 4.546295410785e-1 5.002146398996e-1 1.775881311846e-1 4.903052470932e-1 4.837973701019e-2 3.209121673028e-2 3.997178918114e-3 3.015786494932e-2 4.683163770589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017802545403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986906952816e-1 5.066835740794e-1 4.639241500010e-1 7.555107525669e-1 4.609949289655e-1 4.775226030920e-1 1.840740042798e-1 5.081680659635e-1 4.528304631212e-2 2.734867417460e-2 5.139280629267e-3 3.562905093868e-2 4.883371911903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993706010726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875317675662e-1 5.855237163127e-1 3.906312949090e-1 5.958216869291e-1 3.984266275463e-1 5.384068043958e-1 3.022321084162e-1 5.056323541203e-1 5.149559544454e-2 6.236051936870e-2 5.727088230309e-2 6.054842257979e-2 5.782423083393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034656828641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123477642425e-1 5.000404675302e-1 4.633942158755e-1 7.633325129398e-1 4.774583596771e-1 5.000174257181e-1 1.902545571518e-1 4.673708241680e-1 4.831331472689e-2 3.014089014274e-2 9.810938159972e-3 2.586321825822e-2 4.631234005058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013270166061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948427149635e-1 5.097394466104e-1 4.525910285016e-1 7.584558889523e-1 4.650827009897e-1 5.057374558700e-1 1.827109900361e-1 4.828146604646e-1 4.743619304023e-2 3.296519564519e-2 5.246864531544e-3 2.881120383095e-2 4.683582262496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988683567503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951007961290e-1 5.837545024677e-1 3.874621877961e-1 5.994344803279e-1 3.953244912037e-1 4.999524883436e-1 2.898566542129e-1 5.551391518050e-1 5.778284653764e-2 5.827115437651e-2 5.629680979006e-2 6.031847770425e-2 4.998952680901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981019828495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928814080035e-1 5.860636408106e-1 4.032767329464e-1 5.667019176763e-1 3.892852200597e-1 5.021822817239e-1 2.961263342150e-1 5.617475218684e-1 5.167346700618e-2 4.795965432381e-2 6.931898559935e-2 6.507348182791e-2 4.872918243378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013172849760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891379663493e-1 5.118957037454e-1 4.610779267923e-1 7.517456062690e-1 4.632215622462e-1 4.984987547801e-1 1.937599184811e-1 4.821641049295e-1 4.786563580695e-2 3.084661794507e-2 7.547409214115e-3 2.921421876947e-2 4.619742443184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997256831546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777668685976e-1 5.189910226609e-1 4.471692986702e-1 7.607433785646e-1 4.446164569732e-1 5.060957702139e-1 1.738526974764e-1 5.039868783918e-1 4.788192587124e-2 3.236785126363e-2 1.908884409787e-3 3.485572801094e-2 4.702007044176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999685026190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817621818645e-1 5.167974788082e-1 4.441671232826e-1 7.556542567771e-1 4.512908409295e-1 4.994586468490e-1 1.784015971375e-1 5.065316616538e-1 4.549041308815e-2 3.328534955533e-2 3.003972503767e-3 3.491989477306e-2 4.892160896782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995177730342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777861881570e-1 5.194795986545e-1 4.382940818420e-1 7.488117619408e-1 4.499069782489e-1 5.047946858266e-1 1.807620505795e-1 5.079148083762e-1 4.551781839205e-2 3.327467649039e-2 2.938762255895e-3 3.564564255413e-2 5.005067702405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015149769612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950725981169e-1 5.094003747579e-1 4.490210720126e-1 7.565012158639e-1 4.826639348218e-1 5.053507365203e-1 1.860209173984e-1 4.708906550620e-1 4.710418530840e-2 3.217545418583e-2 7.276109978416e-3 2.709596524492e-2 4.657655034050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010835371932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977118129198e-1 5.082895789716e-1 4.487916329926e-1 7.463750849055e-1 4.676736208951e-1 5.031769772496e-1 1.876688534317e-1 4.889462603610e-1 4.696061093570e-2 3.384086319232e-2 6.028645972917e-3 2.789889539388e-2 4.747253471001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023790011699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975326492519e-1 5.060299839936e-1 4.620542072085e-1 7.722417770231e-1 4.539431890890e-1 4.813560036263e-1 1.784943420296e-1 5.099033144054e-1 4.659314480228e-2 2.671332517454e-2 4.421434702668e-3 3.532685071941e-2 4.917978967325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986261483984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914910186047e-1 5.880278727887e-1 3.841595815490e-1 5.733344253632e-1 4.153125112191e-1 5.445092518442e-1 2.953090379667e-1 5.108530047670e-1 4.815022088291e-2 6.377716354479e-2 6.462794551049e-2 5.286507757964e-2 5.384437236351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971888912874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877201647915e-1 5.910779075289e-1 3.945730996584e-1 5.845208667413e-1 3.742543942887e-1 5.479636417526e-1 2.831433759037e-1 5.300232525716e-1 5.169961748820e-2 5.491124253435e-2 5.787783548752e-2 6.222993894145e-2 5.189357518552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980355729115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955505185582e-1 5.825212468468e-1 3.919639294735e-1 5.846037724140e-1 3.975785808232e-1 5.441561112949e-1 2.931789127288e-1 5.129338996049e-1 4.997403711834e-2 5.820365028039e-2 6.425032683721e-2 5.351347923245e-2 5.192726390264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994959482297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921100537737e-1 5.828572334856e-1 3.972326879879e-1 5.889926894483e-1 3.952047558613e-1 5.353471650337e-1 3.013737272956e-1 5.139755494228e-1 5.081078405898e-2 6.384791308033e-2 6.134134232147e-2 5.679082022487e-2 5.507476030220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034199704895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160832942863e-1 4.980540665917e-1 4.660500954729e-1 7.776324919032e-1 4.666455171963e-1 4.755302092822e-1 1.736870318424e-1 5.003063501986e-1 4.688208354710e-2 2.654697918887e-2 6.899205638976e-3 3.130934983989e-2 4.857302990704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000079335437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762331007285e-1 5.181633043028e-1 4.452729659775e-1 7.549274568467e-1 4.467684027017e-1 5.000895198215e-1 1.819897358120e-1 5.075197919152e-1 4.671358345939e-2 3.455921784335e-2 2.256933117938e-3 3.743726506301e-2 4.814805784742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995547347997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774621493675e-1 5.181214668778e-1 4.528911324619e-1 7.511384198616e-1 4.343243424635e-1 4.994706513869e-1 1.820494285171e-1 5.132745023760e-1 4.729151561832e-2 3.331253526745e-2 3.185825577974e-3 3.587271095974e-2 4.715266726079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012493325344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879629529493e-1 5.125634983203e-1 4.413713742773e-1 7.513258340097e-1 4.665714478079e-1 5.168927967307e-1 1.884170947732e-1 4.827968185653e-1 4.972323192215e-2 3.523676574399e-2 5.433212924445e-3 2.813507718741e-2 4.606322013242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009932886214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937477324806e-1 5.098285013480e-1 4.426917255240e-1 7.577416471200e-1 4.633049796281e-1 5.155914167861e-1 1.826802570889e-1 4.814027069895e-1 4.992856406102e-2 3.406071517303e-2 5.130839924484e-3 2.840897365775e-2 4.541482643316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972506363480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909463316317e-1 5.865844087099e-1 3.951411829209e-1 5.736736982884e-1 3.855096697759e-1 5.449816562416e-1 2.934093393445e-1 5.257864816404e-1 5.034638125257e-2 5.769742436125e-2 6.426413545465e-2 5.303812778199e-2 5.112752607664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996079206970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794372997102e-1 5.168164849000e-1 4.567353079819e-1 7.512156651228e-1 4.441619974321e-1 4.997648776135e-1 1.853765083165e-1 4.968405647013e-1 4.867913127598e-2 3.570454648529e-2 3.750729980813e-3 3.245848701722e-2 4.513760643253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997128007307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810915267415e-1 5.163797952989e-1 4.451327332289e-1 7.622931568913e-1 4.503284675590e-1 4.986358413783e-1 1.771933006730e-1 5.027883155042e-1 4.653097812618e-2 3.252522351839e-2 3.090340717320e-3 3.389520932603e-2 4.724311834453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000242392400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777807814703e-1 5.188425811924e-1 4.433053168247e-1 7.587111770932e-1 4.555306523019e-1 5.037803005789e-1 1.763000146606e-1 5.005523273160e-1 4.658309950907e-2 3.477848893863e-2 2.200686135906e-3 3.378605407963e-2 4.809091229891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996729671404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814380495174e-1 5.168665504870e-1 4.526762136604e-1 7.610256757608e-1 4.403148211884e-1 5.007715746230e-1 1.738931845711e-1 5.052801844598e-1 4.780503173300e-2 3.531887208434e-2 2.072193234127e-3 3.272788832905e-2 4.653943175595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000695037609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850711631661e-1 5.141826543523e-1 4.504807701310e-1 7.695007702435e-1 4.473177169777e-1 4.946636616399e-1 1.706008878424e-1 5.043480045107e-1 4.610189843649e-2 3.501926328702e-2 2.243619481927e-3 3.339516679737e-2 4.776946074279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998643838569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842415242003e-1 5.150617929436e-1 4.489816826295e-1 7.658144149082e-1 4.502296186459e-1 5.078528520106e-1 1.674106851598e-1 4.949977339229e-1 4.858023687872e-2 3.583470109349e-2 2.016087707579e-3 3.233512131736e-2 4.528738715115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999013776063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846718442218e-1 5.146154898066e-1 4.427647205612e-1 7.684321168402e-1 4.528274804226e-1 5.105971991615e-1 1.680103827768e-1 4.934755765752e-1 4.880889009336e-2 3.599061683196e-2 1.721773371637e-3 3.183406917758e-2 4.526361622299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994773407730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746316101350e-1 5.188859056555e-1 4.491702355892e-1 7.463792824256e-1 4.438910506290e-1 5.079612885384e-1 1.895755307610e-1 4.980891982045e-1 4.929393234770e-2 3.613770599306e-2 3.179025914661e-3 3.188823965809e-2 4.569040187861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014825693397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900338412149e-1 5.111351583649e-1 4.794467936858e-1 7.505291789793e-1 4.404040738399e-1 4.657119123214e-1 1.932837688385e-1 5.222796045030e-1 4.578320360279e-2 2.493746366103e-2 7.107042344408e-3 3.568896451331e-2 4.848468752741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000254070685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772857991767e-1 5.186459953351e-1 4.479722402084e-1 7.620652523262e-1 4.468501201946e-1 5.006133871814e-1 1.750306270750e-1 5.055688108029e-1 4.720790306402e-2 3.328298434387e-2 2.042537075154e-3 3.607441121508e-2 4.761400268717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992085237508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806445483492e-1 5.183111639295e-1 4.489807563933e-1 7.452265690154e-1 4.450848324512e-1 4.989157016187e-1 1.833266796510e-1 5.076891212933e-1 4.692087155245e-2 3.244177661939e-2 4.157555599828e-3 3.318876487292e-2 4.719689616144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016864522112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015744681120e-1 5.038047584274e-1 4.941163612812e-1 7.462966527254e-1 4.480725932441e-1 4.518794539025e-1 1.962034616349e-1 5.139305929960e-1 4.516627749175e-2 2.499474542489e-2 8.650819175128e-3 3.467809076472e-2 4.749624693209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996037881816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758165765949e-1 5.192630793514e-1 4.474088637803e-1 7.453114945839e-1 4.409136471388e-1 5.074015452391e-1 1.884024786297e-1 5.042541292476e-1 4.870079305344e-2 3.598657758434e-2 3.625727021161e-3 3.296914033925e-2 4.598382925175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990913260846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766143490741e-1 5.211730014951e-1 4.420512862886e-1 7.497663598155e-1 4.439225249160e-1 5.042359069221e-1 1.777125994943e-1 5.109206544398e-1 4.761264770283e-2 3.252624559365e-2 2.588779989120e-3 3.383191747465e-2 4.795698764027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998303467289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767536991411e-1 5.192685150148e-1 4.528741886280e-1 7.513176261280e-1 4.390688104529e-1 4.979915108189e-1 1.790357343106e-1 5.135310220074e-1 4.696274628002e-2 3.190170582319e-2 2.786249007604e-3 3.888240001638e-2 4.792925966041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026048774563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054420828751e-1 5.003204409051e-1 4.795181724431e-1 7.750129831552e-1 4.514784393264e-1 4.649275979446e-1 1.790596278239e-1 5.081258339132e-1 4.586222398588e-2 2.651876969352e-2 6.738206535007e-3 3.527459344293e-2 4.776980251869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998115662103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768399518821e-1 5.190084601265e-1 4.457126439511e-1 7.570744548390e-1 4.459081233524e-1 5.038647980116e-1 1.798934840046e-1 5.059033866402e-1 4.705585095860e-2 3.431188080500e-2 2.303987418147e-3 3.260272084495e-2 4.763591926907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993749921811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833279789166e-1 5.160906025866e-1 4.441826972240e-1 7.598719966811e-1 4.458040617321e-1 5.046011452772e-1 1.751101232484e-1 5.025196303456e-1 4.767087205118e-2 3.351036423735e-2 2.694589739247e-3 3.181093972627e-2 4.655492004526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004305970889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831281151508e-1 5.155639214472e-1 4.557308553433e-1 7.540231416927e-1 4.468436778305e-1 4.985069537933e-1 1.776314692523e-1 5.044385157369e-1 4.805812863728e-2 3.301109858961e-2 3.243733304786e-3 3.745593378316e-2 4.667042632727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022856076637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024111216223e-1 5.035422395962e-1 4.862904374093e-1 7.561686585675e-1 4.519826081517e-1 4.598949728325e-1 1.901372477520e-1 5.111294671823e-1 4.533803303014e-2 2.508951512439e-2 7.896054231913e-3 3.525056750077e-2 4.772515363573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995602507705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818829151093e-1 5.164240422103e-1 4.515331920706e-1 7.551010176161e-1 4.442364153293e-1 5.022852319419e-1 1.785129664420e-1 5.011742180947e-1 4.813495260959e-2 3.468507069197e-2 3.043678732870e-3 3.239602129376e-2 4.619278556218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994660170359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818158953258e-1 5.175323057444e-1 4.487129712705e-1 7.618466813207e-1 4.495319096052e-1 4.987512884027e-1 1.706567867237e-1 5.040170916076e-1 4.665902549937e-2 3.257482194508e-2 2.083690465062e-3 3.272596786265e-2 4.775173458649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992751455894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803240075321e-1 5.179596089233e-1 4.504143410495e-1 7.531603149699e-1 4.469424585341e-1 4.959200314419e-1 1.796904374500e-1 5.046335256420e-1 4.718980114363e-2 3.208850225101e-2 3.820591617700e-3 3.382865434413e-2 4.677918099485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996546991740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790020903956e-1 5.168717789295e-1 4.618803947687e-1 7.469342184960e-1 4.447756411509e-1 4.924857218487e-1 1.898049513291e-1 4.981615013758e-1 4.819207327108e-2 3.459009214415e-2 5.482729497809e-3 3.315662998037e-2 4.520916855206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012373366712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887541553705e-1 5.119323241066e-1 4.759697017278e-1 7.579554835743e-1 4.473139538921e-1 4.658619134269e-1 1.871799872056e-1 5.161032288526e-1 4.535371652793e-2 2.584742787814e-2 6.948479134095e-3 3.469013117504e-2 4.846286384042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996428814646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770371090817e-1 5.189234855825e-1 4.443116520588e-1 7.517111698261e-1 4.499318221420e-1 5.076680848422e-1 1.802386806368e-1 5.010348019637e-1 4.806120123585e-2 3.458359886405e-2 2.847347873414e-3 3.381523025111e-2 4.626463028826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997232863999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814726438088e-1 5.169358352119e-1 4.479783625311e-1 7.677171677713e-1 4.498579956750e-1 5.037924734128e-1 1.698488576365e-1 4.976219928844e-1 4.827635190896e-2 3.366966807312e-2 2.046918365471e-3 3.177181996484e-2 4.624277675487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001404565415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766665080920e-1 5.191393436300e-1 4.525754796493e-1 7.574153624423e-1 4.470054751019e-1 4.943762137078e-1 1.816562348758e-1 5.052432123194e-1 4.616208298108e-2 3.567099400242e-2 3.360943442217e-3 3.410089882572e-2 4.803181634517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003646084612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805249963883e-1 5.164372972788e-1 4.455100297501e-1 7.576328756860e-1 4.516436882275e-1 5.004379457194e-1 1.782269341021e-1 5.055613641826e-1 4.669027759982e-2 3.393001562460e-2 2.820732751268e-3 3.637399188900e-2 4.785593541242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993792307994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745574943670e-1 5.204275022346e-1 4.408122358266e-1 7.492266991518e-1 4.383192177978e-1 5.114795173803e-1 1.820805781771e-1 5.088989958282e-1 4.844267380827e-2 3.453488800079e-2 2.574535369015e-3 3.568983188782e-2 4.674813816454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015825445373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968008763406e-1 5.080286221421e-1 4.385312710610e-1 7.565886219124e-1 4.740872373419e-1 5.134172822332e-1 1.876291326492e-1 4.784508705362e-1 4.800271776077e-2 3.437039070440e-2 5.888078014462e-3 2.687179076416e-2 4.715855391204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985499123848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870825911668e-1 5.871534782152e-1 3.868850692306e-1 5.817257191949e-1 3.960871492374e-1 5.488261247374e-1 2.981056601409e-1 5.161729434701e-1 5.124410549353e-2 6.122116176508e-2 6.122655888090e-2 5.584586756571e-2 5.392269474932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018972955825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894648575941e-1 5.112531994060e-1 4.767427701908e-1 7.545264649482e-1 4.470320979578e-1 4.697304542337e-1 1.901165923310e-1 5.148930998272e-1 4.586079169781e-2 2.541550766516e-2 6.842249335839e-3 3.878509719960e-2 4.830977343826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013109029041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900528848588e-1 5.130110245183e-1 4.705994898948e-1 7.626789217468e-1 4.345860175363e-1 4.751904839949e-1 1.752607144436e-1 5.262754849303e-1 4.658972652727e-2 2.595083248989e-2 4.376799517660e-3 3.907994998561e-2 4.945669859635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977648017614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927508814791e-1 5.869788879255e-1 3.814240153414e-1 5.801206168600e-1 3.920781476059e-1 5.509227911584e-1 2.915429778643e-1 5.219553553855e-1 5.043990989308e-2 5.984260709173e-2 6.427513235974e-2 5.250513260947e-2 5.281156203962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015369472442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942377247984e-1 5.083194726807e-1 4.407381703533e-1 7.571127240743e-1 4.747465142020e-1 5.111833598237e-1 1.896165935299e-1 4.784832022382e-1 4.710687960365e-2 3.395033101893e-2 6.235366842557e-3 2.653086341280e-2 4.710826986360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012400751284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916028539684e-1 5.090696033986e-1 4.570955595671e-1 7.596491735106e-1 4.510539339668e-1 5.039862193295e-1 1.862403734917e-1 4.913391948376e-1 4.899553295481e-2 3.172837426242e-2 6.470032086595e-3 2.908601998149e-2 4.608387992859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994439178783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786182933992e-1 5.190302419233e-1 4.372857823572e-1 7.551519077070e-1 4.542605750723e-1 5.054392002304e-1 1.747290653967e-1 5.052512620187e-1 4.597267374368e-2 3.363890985014e-2 2.393645829135e-3 3.371678558038e-2 4.895083567453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996747630144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769226687977e-1 5.188377765429e-1 4.375334099135e-1 7.569555083416e-1 4.561976560463e-1 5.063987124733e-1 1.769133435181e-1 5.030119877422e-1 4.588808389458e-2 3.372872575589e-2 2.812417439798e-3 3.282888789687e-2 4.871845178086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014993586905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986848960856e-1 5.083315552120e-1 4.633939361711e-1 7.550085971805e-1 4.521275424205e-1 5.076410532261e-1 1.803557332904e-1 4.863983023365e-1 4.982208072242e-2 3.465961293306e-2 4.896052660921e-3 2.800177797885e-2 4.567244668666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034093165948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.077118646056e-1 5.060509171404e-1 4.666793417120e-1 7.575937377404e-1 4.903956721903e-1 5.023509522706e-1 1.833867428570e-1 4.581913486422e-1 4.944791543116e-2 3.030678266039e-2 1.144447081460e-2 2.472007767987e-2 4.581334220349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975597466893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918601019095e-1 5.878499337315e-1 3.951631629323e-1 5.645597918658e-1 4.004768852932e-1 5.168751812287e-1 2.871483934575e-1 5.540277007936e-1 5.227326824216e-2 4.929069965660e-2 6.538394722850e-2 6.226303208026e-2 4.842536847319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996237607200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960582447497e-1 5.847930416910e-1 3.889733638341e-1 5.911621019578e-1 4.016970064305e-1 5.108493697094e-1 2.918384027047e-1 5.457769719158e-1 5.783661928080e-2 6.051751888989e-2 5.697639762479e-2 6.090544520863e-2 4.885312320296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023330845510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046140103941e-1 5.050280575412e-1 4.654611626772e-1 7.586175947733e-1 4.592340323518e-1 5.014030689013e-1 1.784351799693e-1 4.863408570827e-1 4.947563331330e-2 3.399548475829e-2 4.403804982490e-3 2.937678771852e-2 4.694517104604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986764727901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983865919380e-1 5.820420376312e-1 3.996751822736e-1 5.973409653275e-1 3.803991321846e-1 5.360778305844e-1 2.922229213530e-1 5.226536268217e-1 5.224597823993e-2 5.608102496902e-2 5.584706097972e-2 5.929689639358e-2 5.449547920505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974627528909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.829163827050e-1 5.930533046536e-1 3.825114795879e-1 5.505498178158e-1 4.142650575638e-1 5.487902160933e-1 3.026220473568e-1 5.160551480374e-1 4.703566509450e-2 6.336673618542e-2 6.896355949101e-2 5.124216389108e-2 5.325595043329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021120977835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018185539472e-1 5.043951765709e-1 4.685160290201e-1 7.663248984965e-1 4.538471275214e-1 4.751534484991e-1 1.809720712392e-1 5.076341025832e-1 4.614464679944e-2 2.638789946496e-2 5.926909737917e-3 3.520963094912e-2 4.879048300598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994015906866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765605967801e-1 5.187559419252e-1 4.543581354672e-1 7.522076230292e-1 4.431352132706e-1 4.960834649417e-1 1.817433608208e-1 5.058890108135e-1 4.771730755549e-2 3.097804856162e-2 3.495275756432e-3 3.645938214203e-2 4.663254580242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977183142330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874576710791e-1 5.904302284610e-1 3.848853607008e-1 5.640827623667e-1 4.150264612459e-1 5.483330689065e-1 2.910311140622e-1 5.174437489229e-1 4.725489656898e-2 6.121983443654e-2 6.592894124804e-2 5.036715808891e-2 5.372189624239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996577911262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011378827226e-1 5.803690733911e-1 4.015667118442e-1 5.934499302288e-1 3.931866515793e-1 5.333787227475e-1 2.952671341229e-1 5.161416902155e-1 5.150744279980e-2 5.794976579696e-2 5.948688772162e-2 5.877755296985e-2 5.435846512176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019198302855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989639611626e-1 5.051563352495e-1 4.937515767521e-1 7.500526134864e-1 4.482715015131e-1 4.513679861016e-1 1.947734428789e-1 5.158442327021e-1 4.522925460351e-2 2.432099930610e-2 8.176383111891e-3 3.576486527430e-2 4.752515071263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995123870439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851647160473e-1 5.155861371545e-1 4.510914116296e-1 7.536622147470e-1 4.479859245543e-1 4.953954730158e-1 1.783412201797e-1 5.048467793775e-1 4.689819648233e-2 3.185362340112e-2 3.502481625835e-3 3.368908342048e-2 4.710660880380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975838389988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838808989515e-1 5.915669752734e-1 3.986324257821e-1 5.603495712246e-1 3.954950045443e-1 5.414797719963e-1 2.989716016106e-1 5.260556455669e-1 4.810188965995e-2 5.886278187291e-2 6.701924190921e-2 5.310122900873e-2 5.232135258725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027037254785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046776660945e-1 5.078029607470e-1 4.394602604085e-1 7.635163832085e-1 5.070875059297e-1 5.151979044179e-1 1.778700527857e-1 4.515145630617e-1 4.847598486772e-2 3.124738582585e-2 1.053767397006e-2 2.366866839221e-2 4.598024507538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994892884590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787254368554e-1 5.171648979423e-1 4.565617717996e-1 7.459677405562e-1 4.398570476846e-1 5.040950911641e-1 1.875021670151e-1 4.987674587822e-1 4.953621338907e-2 3.523785369119e-2 3.500885631649e-3 3.262989137777e-2 4.534642870083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991086770271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765339479504e-1 5.196679845401e-1 4.495147445950e-1 7.513846000108e-1 4.446170276144e-1 5.020962410625e-1 1.787899447033e-1 5.046828264143e-1 4.760173509029e-2 3.317750815139e-2 3.295553207550e-3 3.322159377296e-2 4.650306315784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034156276958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.182389993542e-1 4.969539416085e-1 4.677508798021e-1 7.526820313805e-1 4.815560627910e-1 4.939932945189e-1 1.973262555958e-1 4.658500146436e-1 4.825007280928e-2 2.744485388791e-2 1.201217115095e-2 2.712089538735e-2 4.497680402831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984303429854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.812403655474e-1 5.892807713033e-1 3.946364827396e-1 5.808175967514e-1 3.935575378130e-1 5.374459677795e-1 3.041102395518e-1 5.150574962021e-1 5.070396288610e-2 6.171118533727e-2 6.026172174830e-2 5.950562329979e-2 5.597447889394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021086528615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024714547721e-1 5.045388029796e-1 4.769932999003e-1 7.522334275775e-1 4.551621921871e-1 4.670577138927e-1 1.906654989539e-1 5.093941529624e-1 4.572340944378e-2 2.595951535456e-2 6.903645106628e-3 3.556296884476e-2 4.842044664012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019184536422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986229409909e-1 5.054684203751e-1 4.699332332492e-1 7.558439515289e-1 4.514966499100e-1 4.892422222553e-1 1.935179619461e-1 4.929731622790e-1 4.790498872009e-2 3.042478911102e-2 6.756906700890e-3 3.115684490370e-2 4.584246445165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011643248932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897274958186e-1 5.105224520687e-1 4.585624520937e-1 7.527465134921e-1 4.488708864032e-1 4.971259532986e-1 1.951686894558e-1 4.953730639294e-1 4.800921782103e-2 3.099901690770e-2 7.071002664539e-3 3.118083738645e-2 4.628566759184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993192313804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951632897691e-1 5.815481575288e-1 3.939577951283e-1 5.903024101497e-1 3.960576314413e-1 4.832669176311e-1 2.982441621496e-1 5.662109106885e-1 5.453842092364e-2 5.189677807295e-2 6.458264379430e-2 6.574102371982e-2 5.168217280694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996406217035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.041663152906e-1 5.777359304233e-1 4.008649176402e-1 5.922856827225e-1 4.053275969622e-1 4.770349324934e-1 2.988954350523e-1 5.546304295260e-1 5.482190981515e-2 5.187913797692e-2 6.383718052296e-2 6.455045426862e-2 5.037629434057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008632771324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918218068217e-1 5.104555692838e-1 4.571159864768e-1 7.519476332182e-1 4.458022740248e-1 4.992563140966e-1 1.934588641632e-1 4.947061391913e-1 4.848762647479e-2 3.228988470956e-2 6.403632715828e-3 3.078442571059e-2 4.610261443737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015850241456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893374478197e-1 5.118935902279e-1 4.652835462878e-1 7.581866417188e-1 4.412553790730e-1 4.809869892608e-1 1.841241775719e-1 5.222248165743e-1 4.641620018250e-2 2.637764581349e-2 4.858460155475e-3 3.593218099735e-2 4.897316577336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998983604065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.739292848211e-1 5.211971491451e-1 4.326537374535e-1 7.546102982067e-1 4.461249897085e-1 5.119024021978e-1 1.805109063685e-1 5.098338119764e-1 4.721206803341e-2 3.423533800142e-2 2.372102856606e-3 3.567173726039e-2 4.872977803584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994542176680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769019009933e-1 5.198794891712e-1 4.459390889076e-1 7.531779621618e-1 4.426534544510e-1 5.005329709504e-1 1.797762631335e-1 5.086214415266e-1 4.669119111579e-2 3.370708755081e-2 3.274389728813e-3 3.498084273047e-2 4.840609425882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015320407080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963275634954e-1 5.079992324471e-1 4.629489227093e-1 7.602982098718e-1 4.457267841426e-1 4.826005435371e-1 1.808506670313e-1 5.172692938570e-1 4.616040857063e-2 2.627810962339e-2 4.672221777882e-3 3.546202757151e-2 4.872642244489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995940594274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.727501218176e-1 5.218045344694e-1 4.436441183862e-1 7.504032076803e-1 4.423702036513e-1 5.112624173748e-1 1.800054245683e-1 5.078388559581e-1 4.847239060694e-2 3.445506710926e-2 2.280455601702e-3 3.350918546485e-2 4.714461158545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992757490209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753666648598e-1 5.202415924301e-1 4.445365968959e-1 7.513538296490e-1 4.372171902030e-1 5.045638771771e-1 1.791033157361e-1 5.151283966924e-1 4.758248998894e-2 3.328534927001e-2 2.529293383592e-3 3.420933565007e-2 4.763955827240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997435453892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793655667799e-1 5.172872726301e-1 4.465663114025e-1 7.632513519806e-1 4.443968304000e-1 5.028279951947e-1 1.733169041678e-1 5.062306720479e-1 4.702639573507e-2 3.309802947139e-2 2.039486648845e-3 3.460567899357e-2 4.742295843978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996768018669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813642209861e-1 5.171987815695e-1 4.433159902625e-1 7.618202976888e-1 4.450227680983e-1 5.072933147241e-1 1.705963803656e-1 5.068532563027e-1 4.689502369111e-2 3.285661459073e-2 1.629696827690e-3 3.420392972011e-2 4.771774384179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020331869129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971727718397e-1 5.069602640870e-1 4.667526780977e-1 7.630202111118e-1 4.500083205965e-1 5.015651609989e-1 1.804389780533e-1 4.898003121372e-1 4.975723837701e-2 3.464563387135e-2 5.183265881714e-3 2.902404763749e-2 4.600298643979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993174562559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.730348078751e-1 5.204337533037e-1 4.368395800014e-1 7.505287874483e-1 4.502456493091e-1 5.112797292629e-1 1.827193468503e-1 5.025931361307e-1 4.707446838866e-2 3.550903873118e-2 2.910729976036e-3 3.228386172807e-2 4.772167355330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016809943325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997773095058e-1 5.057203365874e-1 4.544693726442e-1 7.509216815673e-1 4.800710276054e-1 5.053960883751e-1 1.905499764383e-1 4.689144760607e-1 4.746647728557e-2 3.235803905478e-2 7.166320809026e-3 2.803497426257e-2 4.596386312853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995889407116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.065470603345e-1 5.779914525634e-1 3.965548517578e-1 6.080511710454e-1 3.963576381327e-1 5.055298269184e-1 2.881659238093e-1 5.375813147761e-1 5.890854555437e-2 6.219734856411e-2 5.432604455600e-2 5.454642032537e-2 4.913180877842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018326144526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904989285487e-1 5.127309747972e-1 4.662830737645e-1 7.494547500820e-1 4.654874489921e-1 4.990651920150e-1 1.896442891350e-1 4.821612075027e-1 4.822556553905e-2 3.361284055431e-2 7.158232292701e-3 2.733889624121e-2 4.666474506166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976484130306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890200047263e-1 5.892546662274e-1 4.140952200690e-1 5.593222693623e-1 3.898183604378e-1 5.076503028842e-1 2.939889623128e-1 5.554526366958e-1 5.236869550421e-2 4.908995597221e-2 6.651328165670e-2 6.331691881531e-2 4.659285564243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993513541120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000064944265e-1 5.816974206245e-1 3.965573818295e-1 5.991555902160e-1 3.937903653864e-1 5.130977107172e-1 2.895183514474e-1 5.397272549495e-1 5.817085213694e-2 6.127666280238e-2 5.640500741094e-2 5.543358362059e-2 4.867686555172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016965355614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993491481679e-1 5.052956857104e-1 4.558673467830e-1 7.514052053664e-1 4.836896209497e-1 5.050253385316e-1 1.915308122330e-1 4.642165173438e-1 4.741636812490e-2 3.285269157797e-2 7.781931953271e-3 2.717859870058e-2 4.535609017182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994027918402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819541812692e-1 5.169372334695e-1 4.494284614826e-1 7.590985290592e-1 4.428618054179e-1 5.017417752492e-1 1.735362898389e-1 5.076052417758e-1 4.719682908361e-2 3.164542690127e-2 2.328001621724e-3 3.244857350472e-2 4.724556972827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991624120516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769555696456e-1 5.191080980529e-1 4.376622093413e-1 7.499909462735e-1 4.481286732044e-1 5.073365483298e-1 1.822977743170e-1 5.060621066595e-1 4.598285687218e-2 3.295580232250e-2 3.023011009235e-3 3.336674506108e-2 4.875377942697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994866301179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807494485713e-1 5.181827862071e-1 4.407664575074e-1 7.509288760678e-1 4.548635227786e-1 5.044174389849e-1 1.792134995570e-1 5.019053369066e-1 4.569809581673e-2 3.322739495375e-2 3.450176361288e-3 3.283928281135e-2 4.862398465519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994724380402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761005019584e-1 5.194775196918e-1 4.492659055095e-1 7.537320375202e-1 4.396368776452e-1 5.078469142307e-1 1.780971780549e-1 5.055360661382e-1 4.834736015458e-2 3.381704937141e-2 2.641838003533e-3 3.342938255394e-2 4.679574956997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994086318811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840877421591e-1 5.159763412418e-1 4.492417248197e-1 7.613812582795e-1 4.456525790346e-1 4.985396644801e-1 1.711468046368e-1 5.067678259725e-1 4.656904130176e-2 3.231561746144e-2 2.097053662275e-3 3.258396263549e-2 4.772670312555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995906783908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820893233750e-1 5.168221167214e-1 4.453835398011e-1 7.610955289423e-1 4.482040766386e-1 5.059816105833e-1 1.717897920141e-1 5.037314867839e-1 4.729485388272e-2 3.214318554940e-2 1.716810023447e-3 3.230345228935e-2 4.735100730343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994737916629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806265590953e-1 5.171823725368e-1 4.494422588657e-1 7.564291321366e-1 4.484725546203e-1 5.014266078861e-1 1.774881170550e-1 5.005174583926e-1 4.757256082951e-2 3.254594775590e-2 2.852608385941e-3 3.356894168027e-2 4.661279738900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020063460337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991263271415e-1 5.065932939167e-1 4.792847460383e-1 7.525992262808e-1 4.491797064062e-1 4.671677618013e-1 1.882302063743e-1 5.152967166279e-1 4.559548198218e-2 2.529359876523e-2 6.403434600123e-3 3.658974643311e-2 4.870321396963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996700316618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764385691038e-1 5.195567923900e-1 4.427073729221e-1 7.543781756354e-1 4.479341659794e-1 5.079742905264e-1 1.788842413337e-1 5.038072311730e-1 4.830562988152e-2 3.373567482634e-2 2.486272330943e-3 3.377819553946e-2 4.671370497569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995179258135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816029197893e-1 5.168091368124e-1 4.508819102370e-1 7.584498429672e-1 4.432792274225e-1 5.003062403577e-1 1.762766594061e-1 5.039332335238e-1 4.772979512534e-2 3.329082606535e-2 2.786336553060e-3 3.318715525759e-2 4.664597461750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018677437509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013927516712e-1 5.058178116427e-1 4.532553897150e-1 7.560957043188e-1 4.800888816424e-1 4.986263811174e-1 1.856177332281e-1 4.762662855856e-1 4.693817411883e-2 3.283196570231e-2 6.411410350858e-3 2.846466845690e-2 4.687027995875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991124349728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953619360140e-1 5.851458499439e-1 3.879242590067e-1 5.905979685911e-1 4.079776558377e-1 5.394712647433e-1 2.906231500091e-1 5.114562334427e-1 4.967768672454e-2 6.301498830798e-2 5.767570582394e-2 5.646724443060e-2 5.573040685279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997300067429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761771414778e-1 5.198493866088e-1 4.488510753762e-1 7.586940891939e-1 4.443292786934e-1 4.993518841291e-1 1.787811366648e-1 5.049250677700e-1 4.767382600036e-2 3.421112525837e-2 2.268397943405e-3 3.499981539593e-2 4.718784291672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008551256580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883629247537e-1 5.139843594790e-1 4.746598178291e-1 7.533871175572e-1 4.430606553566e-1 4.677725335408e-1 1.851609147642e-1 5.205188311047e-1 4.579787195029e-2 2.507678130007e-2 6.479809056443e-3 3.548183448712e-2 4.880780540081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971602878112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941007595532e-1 5.877039115000e-1 3.995181605120e-1 5.715911432462e-1 3.864629884790e-1 5.438808366117e-1 2.850768899157e-1 5.259196365381e-1 5.015906825673e-2 5.562350571336e-2 6.412679172526e-2 5.691622821014e-2 5.052295785076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037921097975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125560182798e-1 4.989560060740e-1 4.713348710577e-1 7.686782507429e-1 4.707442762901e-1 4.733443442040e-1 1.845648112087e-1 4.968777513201e-1 4.649012214876e-2 2.687071766913e-2 9.300352845892e-3 2.969262792053e-2 4.851094821368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022266466274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930732096283e-1 5.100463807597e-1 4.480633223096e-1 7.715192224066e-1 4.714699666882e-1 5.008363514072e-1 1.749288833458e-1 4.863024971443e-1 4.739249803534e-2 3.676796611250e-2 4.871061035437e-3 2.912005000023e-2 4.787505740059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005384944096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833673189814e-1 5.139876854623e-1 4.429087274829e-1 7.725992338074e-1 4.529264272224e-1 5.016175863069e-1 1.723652847247e-1 4.997845676216e-1 4.655861150951e-2 3.428397559022e-2 1.683158250445e-3 3.565605557109e-2 4.764631156498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000214858624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770446510599e-1 5.176190587369e-1 4.464072317001e-1 7.498059315626e-1 4.526379893789e-1 5.001120944396e-1 1.857602195245e-1 5.022329284752e-1 4.678308528026e-2 3.513341958712e-2 3.079047479755e-3 3.595629015689e-2 4.764291124198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991918912860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801541109853e-1 5.186550037123e-1 4.477692209427e-1 7.525507334422e-1 4.419145171492e-1 5.066957642335e-1 1.774902003062e-1 5.013879430243e-1 4.892837782108e-2 3.354039196394e-2 2.459523359935e-3 3.425544660099e-2 4.611767931794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992332903026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870218930134e-1 5.873237805219e-1 3.833577831354e-1 5.951130927118e-1 3.877577753808e-1 5.480569656797e-1 2.919987538610e-1 5.238162638487e-1 5.087144000191e-2 6.273476227078e-2 6.032835534232e-2 5.819497864540e-2 5.575705861320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976825330744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941564902431e-1 5.862832539064e-1 3.909701154067e-1 5.778521763610e-1 3.939863225997e-1 5.482702073227e-1 2.871536363465e-1 5.213795309470e-1 5.017366095323e-2 5.789289935426e-2 6.324605622057e-2 5.406256153787e-2 5.139841954497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015126658881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907486197078e-1 5.120039113443e-1 4.705341327627e-1 7.622641097599e-1 4.451490214096e-1 4.721762082909e-1 1.811907015157e-1 5.194830439334e-1 4.632772943954e-2 2.574978151110e-2 5.342273800273e-3 3.518655422108e-2 4.897057118445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995846749688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783940269450e-1 5.183327778617e-1 4.474483152688e-1 7.538714981379e-1 4.455513287459e-1 5.048868107000e-1 1.782383179729e-1 5.048967163816e-1 4.780704044201e-2 3.324299432238e-2 2.470690679262e-3 3.399876554019e-2 4.670746669090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998054516578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758901360231e-1 5.195989924859e-1 4.408479197198e-1 7.566987295333e-1 4.421908242476e-1 5.085177370414e-1 1.779401593304e-1 5.120975707046e-1 4.708189199916e-2 3.293054236813e-2 1.870844094582e-3 3.389196020113e-2 4.849720882930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011815595345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901187804498e-1 5.115386805295e-1 4.416694311686e-1 7.532797029246e-1 4.696959203638e-1 5.137595071908e-1 1.850995575805e-1 4.855372167126e-1 4.795762313650e-2 3.346908448256e-2 5.165253135109e-3 2.761006401431e-2 4.691477365624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995143253809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772342134016e-1 5.192648011374e-1 4.494425190692e-1 7.537710973022e-1 4.385906275760e-1 5.084172195073e-1 1.776749717905e-1 5.059395760840e-1 4.866713064748e-2 3.375306283182e-2 2.589123068284e-3 3.335690395928e-2 4.644200743372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994214143409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797742580845e-1 5.184895294473e-1 4.394955620387e-1 7.497333347612e-1 4.516495766736e-1 5.059907419861e-1 1.800115488162e-1 5.049661373709e-1 4.587036840024e-2 3.331934922616e-2 3.189708246144e-3 3.292448094823e-2 4.879954740949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977732962075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896038111717e-1 5.878616532123e-1 4.246152310636e-1 5.566038642723e-1 3.854007628489e-1 4.967562239760e-1 2.967013433598e-1 5.615621134683e-1 5.120885400301e-2 4.629570294825e-2 6.975408664323e-2 6.406165340031e-2 4.730766170769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017307922860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899223271602e-1 5.123108331551e-1 4.607046904315e-1 7.496998019314e-1 4.624104176880e-1 5.032878595653e-1 1.896854029682e-1 4.867052594611e-1 4.776715214357e-2 3.233212402911e-2 7.083019639641e-3 2.852372916561e-2 4.687530552133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997220901328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765132890855e-1 5.194454792663e-1 4.453700863581e-1 7.598244935748e-1 4.432128671276e-1 5.062544906652e-1 1.749511500383e-1 5.075265922468e-1 4.768095501635e-2 3.467643245502e-2 1.727740488220e-3 3.257407082096e-2 4.746325418518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002454308873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812565091611e-1 5.155312800164e-1 4.506112638732e-1 7.648438481970e-1 4.444456852583e-1 5.040424900905e-1 1.757161616303e-1 5.014753814021e-1 4.826088828749e-2 3.522400194936e-2 2.279724726256e-3 3.261987279882e-2 4.614720148201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995625463856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763615412362e-1 5.189467124141e-1 4.393638670021e-1 7.535527622548e-1 4.499814157671e-1 5.102470820624e-1 1.801789313568e-1 5.009036293801e-1 4.756836522086e-2 3.574016995835e-2 2.784944582339e-3 3.284003096296e-2 4.715601165812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018982379200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944621243406e-1 5.076329206998e-1 4.650424084278e-1 7.657673497346e-1 4.465274862738e-1 5.033390304529e-1 1.806131357021e-1 4.918134635256e-1 4.955582517829e-2 3.339151956120e-2 5.669012772514e-3 2.941638598589e-2 4.575171654487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001891034676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838768498825e-1 5.156990230612e-1 4.526894717190e-1 7.633156941091e-1 4.414301938161e-1 5.064196728963e-1 1.714780211504e-1 5.012637985766e-1 4.942183191368e-2 3.654838613587e-2 1.797083265270e-3 3.267793669375e-2 4.527307145601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997447112040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763277055078e-1 5.194974561203e-1 4.445335712860e-1 7.593937001268e-1 4.470890013706e-1 5.043553098509e-1 1.742484340124e-1 5.067156185708e-1 4.721359662008e-2 3.593654610776e-2 1.899955980597e-3 3.257646049688e-2 4.765975598937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014711538041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899970545086e-1 5.118073172006e-1 4.424300229568e-1 7.527194239822e-1 4.754455055403e-1 5.128123925124e-1 1.861298390540e-1 4.809847815964e-1 4.802383137942e-2 3.395961251884e-2 6.141472396036e-3 2.730238976003e-2 4.695789463484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998520389468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803370843529e-1 5.172856847063e-1 4.405103851815e-1 7.606523737113e-1 4.451967725145e-1 5.072246287219e-1 1.751289050116e-1 5.081214812278e-1 4.676813438646e-2 3.362340009276e-2 1.856763547631e-3 3.355802765805e-2 4.825674835488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998574753398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795735464453e-1 5.173026991616e-1 4.411066110084e-1 7.609605826969e-1 4.483801509583e-1 5.071555049754e-1 1.737009065118e-1 5.069826377339e-1 4.702845624206e-2 3.355848045218e-2 1.790238751245e-3 3.327421283623e-2 4.776072562434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998161768973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803968319987e-1 5.172783398107e-1 4.421861254560e-1 7.580790963021e-1 4.427483881074e-1 5.079207257276e-1 1.767092133011e-1 5.088375911729e-1 4.786631387359e-2 3.263951217433e-2 2.018643081669e-3 3.424842949729e-2 4.723255846966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987169668838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882992394031e-1 5.869366035643e-1 4.004886848635e-1 5.888655769206e-1 3.836632012101e-1 5.388253923399e-1 2.931625307284e-1 5.241041517578e-1 5.130749193810e-2 5.884734566403e-2 5.823333474068e-2 6.046430582674e-2 5.397180988055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975513536297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865098391969e-1 5.894790274686e-1 3.775615489455e-1 5.729325063373e-1 3.995261389825e-1 5.554540804116e-1 2.902039612209e-1 5.250235265423e-1 4.838967912500e-2 6.160201952236e-2 6.504647407040e-2 5.102427293498e-2 5.276046153823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017144504364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921920405686e-1 5.096140251059e-1 4.617614744747e-1 7.670013986747e-1 4.490520237592e-1 4.819966859619e-1 1.782784460197e-1 5.160901027685e-1 4.677386576207e-2 2.666585160263e-2 4.477285881986e-3 3.423164908527e-2 4.900965469869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995209706128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766447481943e-1 5.194166368318e-1 4.503451101635e-1 7.542216355719e-1 4.443989067508e-1 4.992909384536e-1 1.776407834236e-1 5.068817400865e-1 4.740859671010e-2 3.495635009563e-2 2.410076649825e-3 3.447365817881e-2 4.712052501818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021741853126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003641294173e-1 5.059326472643e-1 4.597755257416e-1 7.656682625394e-1 4.545715946282e-1 4.823620587781e-1 1.758429602715e-1 5.129863286761e-1 4.632603122044e-2 2.719692950301e-2 3.480859448481e-3 3.707194723627e-2 5.016257840167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016329960039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981261724026e-1 5.076222235148e-1 4.421886372281e-1 7.641196025610e-1 4.680899767881e-1 5.107939157552e-1 1.770384739770e-1 4.859785536968e-1 4.857747271243e-2 3.327988841285e-2 3.882261383972e-3 2.947956570073e-2 4.715321590562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997125724476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803277536695e-1 5.171347263108e-1 4.498143616480e-1 7.622360316657e-1 4.400640627920e-1 5.047702744017e-1 1.749075195111e-1 5.042087126896e-1 4.840518102804e-2 3.404380331262e-2 2.278225892296e-3 3.276790748774e-2 4.616716406706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998766607037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806113556279e-1 5.170557590023e-1 4.423958775938e-1 7.648235380452e-1 4.506604953124e-1 5.032612734715e-1 1.713380999213e-1 5.052827885278e-1 4.664385999196e-2 3.451026866769e-2 1.748953028371e-3 3.241615068594e-2 4.801818716103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987406676065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819292790183e-1 5.883959894754e-1 4.007221894430e-1 5.857209966208e-1 3.836292612574e-1 5.369207939676e-1 3.013873844875e-1 5.214404897109e-1 5.195942382170e-2 6.041808620426e-2 5.980612485092e-2 6.067791284290e-2 5.439874436431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014462487649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957152392662e-1 5.082965041864e-1 4.495822473949e-1 7.548083643431e-1 4.663539346664e-1 5.033737456848e-1 1.842835928342e-1 4.894654646330e-1 4.731453730507e-2 3.262813955077e-2 5.303174597066e-3 2.968395729861e-2 4.765358588810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992457144427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777880899214e-1 5.193096260949e-1 4.423039313009e-1 7.537206423451e-1 4.464394265543e-1 5.076258638767e-1 1.780132482343e-1 5.041018708037e-1 4.790838813278e-2 3.317144243075e-2 2.684295980111e-3 3.262013734052e-2 4.677018141117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993020908117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770533527038e-1 5.185706899007e-1 4.494457450783e-1 7.545466314809e-1 4.373720601041e-1 5.017532183354e-1 1.797700928430e-1 5.114333548262e-1 4.784989325165e-2 3.229822009952e-2 2.727231371022e-3 3.331005055875e-2 4.689036756318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017103452279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947734200497e-1 5.089263127049e-1 4.455673023375e-1 7.525761088109e-1 4.780275310082e-1 5.081013697130e-1 1.886898935932e-1 4.786983071011e-1 4.721302730119e-2 3.351178209379e-2 6.846588756541e-3 2.701454554917e-2 4.715726325992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976669330459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898904232590e-1 5.863342636474e-1 3.839020366522e-1 5.705589170968e-1 4.092750850034e-1 5.472840637043e-1 2.961601981774e-1 5.148760941964e-1 4.820344556751e-2 6.093298350014e-2 6.625934648345e-2 5.126236238868e-2 5.173011078270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014764337894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936956600769e-1 5.098875311253e-1 4.645584767386e-1 7.583025797052e-1 4.459003170937e-1 4.803727110488e-1 1.799862764580e-1 5.198329839381e-1 4.649494490941e-2 2.634270667021e-2 4.826634605436e-3 3.563934838507e-2 4.892416713977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997722934584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789126206668e-1 5.184176567795e-1 4.442770624160e-1 7.567324126755e-1 4.418164485056e-1 5.059578153766e-1 1.789627492605e-1 5.063100608071e-1 4.811568317512e-2 3.334608908734e-2 2.636461232556e-3 3.504620269029e-2 4.719167191130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994913405583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770593356841e-1 5.191555642555e-1 4.444423284071e-1 7.588452725688e-1 4.443847727897e-1 5.084332155902e-1 1.738304312200e-1 5.070310728232e-1 4.761896975531e-2 3.229312584833e-2 1.813418505048e-3 3.278656175014e-2 4.721933638570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998374794989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782814723151e-1 5.179551416135e-1 4.461810245685e-1 7.559875140744e-1 4.429325797025e-1 5.036616390655e-1 1.799139412967e-1 5.091795810275e-1 4.688247859120e-2 3.290268501365e-2 2.540777347156e-3 3.392855077035e-2 4.802740960276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999838989154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795370101290e-1 5.170597716361e-1 4.526002586182e-1 7.549157861605e-1 4.426850226797e-1 4.979602219562e-1 1.805282781796e-1 5.086456005113e-1 4.739391642485e-2 3.288605565118e-2 3.245233776250e-3 3.520034993556e-2 4.718148349542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018827533803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954453966309e-1 5.079968195038e-1 4.817435854105e-1 7.531152317143e-1 4.464081983412e-1 4.641699441087e-1 1.881581608331e-1 5.198313878546e-1 4.531491674494e-2 2.517131519645e-2 6.565482979562e-3 3.627658640048e-2 4.863050808486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994120975606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797095347743e-1 5.182925157290e-1 4.399930587445e-1 7.510232651665e-1 4.479712172827e-1 5.052063376741e-1 1.794209595832e-1 5.073498022450e-1 4.614105312120e-2 3.289768656985e-2 2.863301208987e-3 3.427680490856e-2 4.897543859782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994472511029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811379958784e-1 5.174514564683e-1 4.481088668324e-1 7.604174556306e-1 4.408757457870e-1 5.056406885143e-1 1.712739335365e-1 5.078660923173e-1 4.783016352221e-2 3.223844727001e-2 1.920685248029e-3 3.287451019255e-2 4.683646983165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998171898641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825333468539e-1 5.157423937703e-1 4.526713211080e-1 7.603983058905e-1 4.452419423167e-1 5.005361987196e-1 1.751676838004e-1 5.024904581878e-1 4.786860102192e-2 3.222848726746e-2 2.597498198613e-3 3.429435465908e-2 4.640130684637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997874275127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822694512372e-1 5.164885971162e-1 4.448304872176e-1 7.611217313045e-1 4.460384479791e-1 5.043306090198e-1 1.742038359148e-1 5.063609455501e-1 4.728872859585e-2 3.217934347399e-2 2.572670047592e-3 3.292400400007e-2 4.726542367062e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998071968977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215274132435e0 4.006587937699e-1 1.174437324641e0 1.137631730757e0 1.875744825791e0 1.419970842661e-1 7.509360041163e-2 -7.047515136965e-2 5.196650685415e-3 1.686126612171e-2 1.255246306246e-2 9.566353478756e-3 3.532894926662e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990806441340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210391983809e0 4.031287380352e-1 1.692739206025e0 1.130333607100e0 1.356865310324e0 -1.370032346856e-2 7.438648672569e-2 8.935607868550e-2 3.930510777984e-3 1.128732669208e-2 1.251841051935e-2 1.484549913104e-2 4.723606983279e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979168669558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194103346361e0 4.124448724492e-1 1.692984569042e0 1.128259249189e0 1.338965769166e0 -9.803232943380e-3 7.648408949998e-2 9.778835161149e-2 3.906558118165e-3 1.144787814602e-2 1.293377216486e-2 1.505405611657e-2 4.599390636597e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002931230560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225095947391e0 3.953489238514e-1 1.181854164578e0 1.139648533694e0 1.876707735515e0 1.352120682464e-1 7.380882367620e-2 -7.178637006347e-2 5.095442181838e-3 1.691852790651e-2 1.209578958736e-2 9.556360272778e-3 3.375283722952e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000719431415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233609163901e0 3.905782111294e-1 1.693375783293e0 1.141578844205e0 1.356360416743e0 -1.626256316491e-2 7.155269303775e-2 8.332681894132e-2 3.959952030207e-3 1.101506229350e-2 1.242425481929e-2 1.450278356715e-2 4.698010619027e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984470111162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200977950942e0 4.077148140191e-1 1.693948731910e0 1.126682425511e0 1.340863715578e0 -1.033840481722e-2 7.791355189123e-2 9.842940474375e-2 4.244815460293e-3 1.125372959172e-2 1.297085547279e-2 1.489651823724e-2 4.912002622195e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995202400689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228058063403e0 3.942426814417e-1 1.171246915009e0 1.139413215598e0 1.870543373022e0 1.392405808041e-1 7.392114560182e-2 -6.821098077458e-2 4.884287276773e-3 1.656890585511e-2 1.253530293057e-2 9.149198131939e-3 3.609712388343e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994355861354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220504106078e0 3.996994375406e-1 1.658762801295e0 1.125357950643e0 1.395531658202e0 -5.279505210449e-3 7.594907877798e-2 7.596376172850e-2 3.741317894044e-3 1.148226956305e-2 1.235206766825e-2 1.546037057208e-2 4.830546601677e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949731999335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157657081838e0 4.325904270054e-1 1.127191412022e0 1.109565848746e0 1.838773742767e0 1.882296696238e-1 8.911239732317e-2 -4.496414046299e-2 5.381619878103e-3 1.746029791956e-2 1.493043888163e-2 9.643523930208e-3 4.159679862506e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993441600920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220650170473e0 3.993775114508e-1 1.672189273683e0 1.121009019096e0 1.383263813906e0 -8.754532455272e-3 7.781506809558e-2 8.000564256984e-2 3.867634379559e-3 1.139740818042e-2 1.224694037028e-2 1.554535077612e-2 4.828300394742e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979541974977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202979714105e0 4.087798361468e-1 1.679765837935e0 1.116588066826e0 1.367204569769e0 -7.011503849454e-3 7.699168753202e-2 8.685159199418e-2 3.706150116764e-3 1.146967458875e-2 1.259720205369e-2 1.520426802228e-2 4.414879737452e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979911676172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196185817582e0 4.114821045037e-1 1.699645350430e0 1.114677818636e0 1.340638043895e0 -1.018566883657e-2 7.846541962367e-2 1.006466470686e-1 4.045402660361e-3 1.134249895317e-2 1.316037011849e-2 1.502364367710e-2 4.784227859568e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970670343028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189240850313e0 4.160410444229e-1 1.682709890653e0 1.112532902959e0 1.343098846132e0 -5.429515077940e-3 8.017395221627e-2 1.036677017547e-1 4.093001038933e-3 1.149945276809e-2 1.313380562683e-2 1.519636068757e-2 4.712049532132e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970317951502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184825805710e0 4.180169420434e-1 1.681577806914e0 1.110097360595e0 1.344605739487e0 -3.026535093021e-3 8.027508523216e-2 1.049932669782e-1 4.080247645627e-3 1.142419431732e-2 1.356689978449e-2 1.508239851851e-2 4.798739369734e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005695810488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240584593728e0 3.871135915440e-1 1.694931682323e0 1.146164875722e0 1.362276395671e0 -1.837827768371e-2 6.957183808124e-2 7.731551645114e-2 3.854139769148e-3 1.095273264453e-2 1.218446901080e-2 1.441321202566e-2 4.711041201179e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983135079403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208041968956e0 4.046819112645e-1 1.167010619829e0 1.125322641181e0 1.855914310847e0 1.534165504272e-1 7.926052340213e-2 -5.885821241947e-2 5.275883821021e-3 1.671008289054e-2 1.317131061599e-2 9.250293791290e-3 3.937194796712e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985944500056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211026420839e0 4.030997650699e-1 1.172829939769e0 1.127394515201e0 1.857451271252e0 1.517177158724e-1 7.654127257110e-2 -6.223890695680e-2 5.213515006920e-3 1.653289989036e-2 1.322476387857e-2 9.258746872793e-3 3.892580788530e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963094559291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172942772981e0 4.239582086091e-1 1.667554326685e0 1.120570679498e0 1.333430693568e0 3.491049835272e-3 8.251811558924e-2 1.090615432619e-1 4.247435386334e-3 1.168045091787e-2 1.357501203709e-2 1.516394552077e-2 4.900325401471e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.737012577514e-2" y3="-2.199423984049e-2" z3="5.776035510488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187799040663e0" y3="6.857232398200e-1" z3="-2.353113126529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162742569989e0" y3="2.126653502959e0" z3="-2.830974753825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.183575273706e-2" y3="2.883037362132e0" z3="6.502268445287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520829018485e0" y3="-7.844348527419e-3" z3="1.064822784413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275351776998e0" y3="6.826339343923e-1" z3="-1.856866344504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278774609524e0" y3="2.184402315959e0" z3="-1.158448160458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514670248969e0" y3="2.864371728135e0" z3="2.083740418642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955849761925e0" y3="1.532617844742e-2" z3="1.024855257133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714664515861e0" y3="7.186312833085e-1" z3="7.278887154698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688775867270e0" y3="2.139510572134e0" z3="9.131984328548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906396095424e0" y3="2.887727420341e0" z3="-1.247449960598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377844329829e0" y3="-1.745505538206e-2" z3="2.409606116157e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183092032322e0" y3="6.903263409181e-1" z3="-4.442106485375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205442242756e0" y3="2.140051123976e0" z3="-2.770085197064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401140603265e0" y3="2.875723486346e0" z3="7.536419763077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880353363680e0" y3="-1.866786508837e-2" z3="1.125046729342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642591019387e0" y3="6.845518169707e-1" z3="-1.957580270558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653273579148e0" y3="2.184714548045e0" z3="-7.709883363248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867429337246e0" y3="2.857855382917e0" z3="3.309938913700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230022329565e1" y3="-9.808542421737e-3" z3="2.092753310380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106536719621e1" y3="7.021509527928e-1" z3="2.009886176382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106648948091e1" y3="2.143521501936e0" z3="3.052494797818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227376326300e1" y3="2.868417100124e0" z3="3.170037521713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471820556157e1" y3="1.077152693345e-2" z3="-5.907526585034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351511818610e1" y3="6.922516933783e-1" z3="1.040840518038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348098366731e1" y3="2.146929663694e0" z3="-7.664351130406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475508664029e1" y3="2.900756335085e0" z3="-8.688909282832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724377058957e1" y3="-2.639407143618e-2" z3="-2.618892819225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594537520605e1" y3="7.383088274518e-1" z3="-3.124560310329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599514292584e1" y3="2.160705828439e0" z3="-2.138660200852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719310571614e1" y3="2.826764447576e0" z3="7.860593301221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969576085775e1" y3="1.552913520847e-2" z3="6.932297109874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846659817767e1" y3="7.298473944992e-1" z3="-3.119992003229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842274073401e1" y3="2.104104173959e0" z3="-5.248343619096e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964793508247e1" y3="2.859977333520e0" z3="-1.974138018413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281537470230e-2" y3="4.244063020823e0" z3="2.740616827578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235664758412e0" y3="4.954110417704e0" z3="2.899494636831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231171744323e0" y3="6.382878511509e0" z3="3.831487466049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.252584024569e-3" y3="7.091542471958e0" z3="4.010482038632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493155449879e0" y3="4.274749794714e0" z3="3.686455533722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251128376184e0" y3="4.977869509336e0" z3="3.913516311121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237733157424e0" y3="6.374315118501e0" z3="4.163218261426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468678977095e0" y3="7.111814464828e0" z3="3.344745962486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936061651040e0" y3="4.291257645873e0" z3="2.521959371327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715942636848e0" y3="4.983942202220e0" z3="3.914685630762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722952854783e0" y3="6.405107495894e0" z3="3.103523089804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921323324444e0" y3="7.075915328211e0" z3="7.750478432286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387717650364e0" y3="4.244750947897e0" z3="2.579084798098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151391321544e0" y3="4.969617578805e0" z3="2.654706473413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161944129761e0" y3="6.392172151498e0" z3="1.716160927013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386742530669e0" y3="7.060573814871e0" z3="6.462279881280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847532817461e0" y3="4.261874874906e0" z3="4.656643707945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617174569954e0" y3="4.963273677528e0" z3="3.788563923719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610083274210e0" y3="6.369761004783e0" z3="2.577969611398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847489637046e0" y3="7.061061401706e0" z3="1.938976884739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229446086735e1" y3="4.263652085239e0" z3="4.422238212292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107192557865e1" y3="4.977142860627e0" z3="5.172851763564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105399486756e1" y3="6.396657024317e0" z3="3.927173521915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230004423583e1" y3="7.121369395411e0" z3="3.335571792862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475410247743e1" y3="4.308848458596e0" z3="2.739339834165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354003489733e1" y3="4.992190242756e0" z3="4.138526703824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353601498616e1" y3="6.403014418542e0" z3="4.348022289652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476929666393e1" y3="7.100168232598e0" z3="3.467264674754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721656704858e1" y3="4.261323944573e0" z3="1.524681260905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598567587228e1" y3="4.988192075462e0" z3="2.321445555938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597361305867e1" y3="6.388410937280e0" z3="2.393595654290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717887953440e1" y3="7.119461939229e0" z3="-1.032962819467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967112139007e1" y3="4.266257405742e0" z3="1.647847752411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115413117e1" y3="4.934879314588e0" z3="1.680962565620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847286926635e1" y3="6.368470624544e0" z3="-7.442774797244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968693112516e1" y3="7.102039063593e0" z3="2.358384156233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.111153304879e-2" y3="8.486647906057e0" z3="2.533027664222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229598929476e0" y3="9.215408420421e0" z3="2.561131816333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231107924595e0" y3="1.065101052060e1" z3="2.175990853663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.970017276147e-2" y3="1.137600004993e1" z3="9.484333497705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443963422389e0" y3="8.477089366732e0" z3="1.676686401647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203077324358e0" y3="9.178751438656e0" z3="-6.196362586163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229363136648e0" y3="1.066082589144e1" z3="-1.624895924000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491830714224e0" y3="1.136278079820e1" z3="1.199067651387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896317192693e0" y3="8.479064677583e0" z3="-3.314963730855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.636866002842e0" y3="9.225462181317e0" z3="-1.952199509626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690219278713e0" y3="1.065913228369e1" z3="9.796013290660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916898302660e0" y3="1.134218768420e1" z3="2.399958311387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412737279697e0" y3="8.491222213452e0" z3="-2.261110211994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154076880221e0" y3="9.255648362677e0" z3="-3.387053797593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152405170505e0" y3="1.065548884028e1" z3="9.687952144540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363047561378e0" y3="1.132408675486e1" z3="2.545197820458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835029756623e0" y3="8.475156610346e0" z3="-1.829326343046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621829507799e0" y3="9.233385231424e0" z3="6.011744193721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612303452975e0" y3="1.060133612147e1" z3="1.898368897624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857139736200e0" y3="1.131727633428e1" z3="2.370944447259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232098569228e1" y3="8.465063878318e0" z3="2.642801391227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163099831e1" y3="9.219676114885e0" z3="-2.787603894166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108287301298e1" y3="1.065216520199e1" z3="4.357162733530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228604322877e1" y3="1.134968544149e1" z3="1.223837602909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479526457967e1" y3="8.501514766055e0" z3="1.269647183752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356327499659e1" y3="9.146015549330e0" z3="-2.208162196890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353882361692e1" y3="1.069387964960e1" z3="-2.236838071435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477730901604e1" y3="1.137849408499e1" z3="5.779207888601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721556545005e1" y3="8.550124229929e0" z3="1.440613503647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598778349900e1" y3="9.235204809286e0" z3="1.168131586100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598996076391e1" y3="1.066388294377e1" z3="6.502230271938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722757353447e1" y3="1.133827703862e1" z3="1.217200356924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966234880390e1" y3="8.505719001473e0" z3="2.504671936459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842889946496e1" y3="9.225011125985e0" z3="2.215216687721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843188480372e1" y3="1.064989834614e1" z3="2.499043115550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967277759788e1" y3="1.136081161263e1" z3="2.622664964923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.811636057620e-3" y3="1.275620695051e1" z3="5.667569718620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204292119552e0" y3="1.349366991846e1" z3="1.687353068868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222340714751e0" y3="1.489700812887e1" z3="4.714547107770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.014073771467e-2" y3="1.561804525530e1" z3="-3.395396281606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496479653397e0" y3="1.275673243911e1" z3="1.879522773297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265573720859e0" y3="1.343902049026e1" z3="-1.933651122759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285812079834e0" y3="1.490417601029e1" z3="-3.325433985075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497355336812e0" y3="1.562108522820e1" z3="6.471129506567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916960906666e0" y3="1.275691412605e1" z3="3.862873417224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695064181734e0" y3="1.346873401553e1" z3="3.044790156750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689914524644e0" y3="1.490451385040e1" z3="2.540868638602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921091530735e0" y3="1.560508023410e1" z3="3.043836593101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376587279196e0" y3="1.274713334726e1" z3="3.915570065542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152723161856e0" y3="1.346323380686e1" z3="4.179236694022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158916793072e0" y3="1.488058664102e1" z3="3.425649606010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382089684129e0" y3="1.555346645272e1" z3="1.849112542022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850050629727e0" y3="1.272842443777e1" z3="3.115372136622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604278164120e0" y3="1.345024126050e1" z3="3.310068861834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586195348834e0" y3="1.485004544346e1" z3="1.865852553982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812550707020e0" y3="1.556866333416e1" z3="-1.845643637110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229649929805e1" y3="1.274447307986e1" z3="3.187801583486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106759990750e1" y3="1.342071091361e1" z3="2.864868165389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109320913743e1" y3="1.482625214465e1" z3="-8.312545520183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233263655055e1" y3="1.556556093623e1" z3="4.801724847419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473265474123e1" y3="1.277716467108e1" z3="2.034542384000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353044130258e1" y3="1.347006887140e1" z3="2.914018060741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352127877414e1" y3="1.490323298962e1" z3="2.215077930401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477143854108e1" y3="1.563219486383e1" z3="2.580896537318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725292879363e1" y3="1.277825545586e1" z3="-8.762337605738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596227187751e1" y3="1.352290849051e1" z3="-2.584539450231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599545405542e1" y3="1.494373529735e1" z3="2.737949547558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722062821641e1" y3="1.561971284002e1" z3="3.022690383678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968232355361e1" y3="1.278516695791e1" z3="2.613604506867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847925847843e1" y3="1.350339228329e1" z3="2.068573052973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846353657287e1" y3="1.489974200247e1" z3="2.557012405340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969103084809e1" y3="1.560788563984e1" z3="1.943198742390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.061048729152e-3" y3="1.709073759601e1" z3="-1.801019393011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227071242144e0" y3="1.775963433602e1" z3="2.004488396972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212085950294e0" y3="1.916660318869e1" z3="2.636533915921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.691458155299e-2" y3="1.986229643773e1" z3="1.970581227269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482149729637e0" y3="1.702494527545e1" z3="1.562372902222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274175265695e0" y3="1.776348902058e1" z3="7.985530479104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271022106428e0" y3="1.914395039949e1" z3="1.934252561865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510452834886e0" y3="1.985842359720e1" z3="2.297552889627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909249654140e0" y3="1.700235909368e1" z3="2.266833387334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711301208925e0" y3="1.772666285354e1" z3="2.617187421257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723523823543e0" y3="1.915116862324e1" z3="2.445919688008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950309399580e0" y3="1.986993760271e1" z3="1.853517783745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401666226100e0" y3="1.697541941725e1" z3="-1.735480840882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124393035164e0" y3="1.772647611553e1" z3="-1.027582689126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164185226911e0" y3="1.916494613455e1" z3="1.154477489993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383157941375e0" y3="1.984497846732e1" z3="9.479385676185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847467717970e0" y3="1.702784755660e1" z3="-2.139135874970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640177318277e0" y3="1.772937551883e1" z3="1.702417131256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630667415775e0" y3="1.912620832532e1" z3="8.242753858248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860299714830e0" y3="1.983054419962e1" z3="1.423577999236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229616201807e1" y3="1.698159711980e1" z3="-2.814536710516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105806390810e1" y3="1.771564210955e1" z3="-3.403976769314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108158247171e1" y3="1.911756352296e1" z3="9.886381742942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231101074734e1" y3="1.984702008826e1" z3="1.211542603426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479128019982e1" y3="1.702769402367e1" z3="1.730590316767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357923744934e1" y3="1.774049726975e1" z3="-2.056235160223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354015715855e1" y3="1.917632727012e1" z3="3.423071259834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475156627062e1" y3="1.987136582141e1" z3="4.429875095177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722697674256e1" y3="1.703525975583e1" z3="3.396721511169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599982999106e1" y3="1.773779300359e1" z3="2.535165160916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600132092400e1" y3="1.915546592380e1" z3="1.071253049847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721395524909e1" y3="1.982929971426e1" z3="8.511730845833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968979152340e1" y3="1.704233967756e1" z3="2.487062867638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845599322246e1" y3="1.774444796568e1" z3="3.310963840728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844842659513e1" y3="1.915433935262e1" z3="2.512970108991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967617034871e1" y3="1.987503783862e1" z3="2.227826868722e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123200260008e-1" y3="1.646650989958e1" z3="-1.509855436350e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.687952579305e0" y3="1.730617590927e1" z3="-1.396627487338e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300795551634e1" y3="1.734942847611e1" z3="-1.494544170533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402914070780e0" y3="1.406887326982e1" z3="-1.515897230849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044325046152e1" y3="1.506651912636e1" z3="-1.395953867423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660024309100e1" y3="1.320903867396e1" z3="-1.308487094330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.212497325840e0" y3="9.870640894152e0" z3="-1.380161584998e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.886625614813e0" y3="8.928019497294e0" z3="-1.543445910884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354899682099e1" y3="9.925265483728e0" z3="-1.439479416368e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.122667755776e0" y3="8.804219286633e0" z3="-1.517960335367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042947896941e1" y3="8.799997110681e0" z3="-1.490893103061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784062434514e1" y3="6.723693054098e0" z3="-1.338074764941e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.825167749162e0" y3="2.572733269470e0" z3="-1.486903342927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490074338264e0" y3="2.610908552771e0" z3="-1.440375413704e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402766446217e1" y3="2.609767237561e0" z3="-1.348880973750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302364686376e0" y3="1.468899632097e0" z3="-1.401263574392e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.721342584031e0" y3="1.511907391662e0" z3="-1.387309939225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659900312923e1" y3="3.015624666918e-1" z3="-1.525683280472e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0174,-.022,.0578;-1.1878,.6857,-.0235;-1.1627,2.1267,-.2831;.0318,2.883,.065;2.5208,-.0078,.1065;1.2754,.6826,-.1857;1.2788,2.1844,-.1158;2.5147,2.8644,.2084;4.9558,.0153,.1025;3.7147,.7186,.0728;3.6888,2.1395,.0913;4.9064,2.8877,-.1247;7.3778,-.0175,.0024;6.1831,.6903,-.0444;6.2054,2.1401,-.277;7.4011,2.8757,.0754;9.8804,-.0187,.1125;8.6426,.6846,-.1958;8.6533,2.1847,-.0771;9.8674,2.8579,.331;12.3002,-.0098,.2093;11.0654,.7022,.201;11.0665,2.1435,.3052;12.2738,2.8684,.317;14.7182,.0108,-.0059;13.5151,.6923,.1041;13.481,2.1469,-.0766;14.7551,2.9008,-.0869;17.2438,-.0264,-.2619;15.9454,.7383,-.3125;15.9951,2.1607,-.0214;17.1931,2.8268,.0786;19.6958,.0155,.0693;18.4666,.7298,-.0312;18.4227,2.1041,-.0052;19.6479,2.86,-.1974;.0128,4.2441,.2741;-1.2357,4.9541,.2899;-1.2312,6.3829,.3831;-.0043,7.0915,.401;2.4932,4.2747,.3686;1.2511,4.9779,.3914;1.2377,6.3743,.4163;2.4687,7.1118,.3345;4.9361,4.2913,.2522;3.7159,4.9839,.3915;3.723,6.4051,.3104;4.9213,7.0759,.0775;7.3877,4.2448,.2579;6.1514,4.9696,.2655;6.1619,6.3922,.1716;7.3867,7.0606,.0646;9.8475,4.2619,.4657;8.6172,4.9633,.3789;8.6101,6.3698,.2578;9.8475,7.0611,.1939;12.2945,4.2637,.4422;11.0719,4.9771,.5173;11.054,6.3967,.3927;12.3,7.1214,.3336;14.7541,4.3088,.2739;13.54,4.9922,.4139;13.536,6.403,.4348;14.7693,7.1002,.3467;17.2166,4.2613,.1525;15.9857,4.9882,.2321;15.9736,6.3884,.2394;17.1789,7.1195,-.1033;19.6711,4.2663,.1648;18.4312,4.9349,.1681;18.4729,6.3685,-.0744;19.6869,7.102,.2358;-.0311,8.4866,.2533;-1.2296,9.2154,.2561;-1.2311,10.651,.2176;-.0197,11.376,.0948;2.444,8.4771,.1677;1.2031,9.1788,-.062;1.2294,10.6608,-.1625;2.4918,11.3628,.1199;4.8963,8.4791,-.3315;3.6369,9.2255,-.1952;3.6902,10.6591,.098;4.9169,11.3422,.24;7.4127,8.4912,-.2261;6.1541,9.2556,-.3387;6.1524,10.6555,.0969;7.363,11.3241,.2545;9.835,8.4752,-.1829;8.6218,9.2334,.0601;8.6123,10.6013,.1898;9.8571,11.3173,.2371;12.321,8.4651,.0264;11.1116,9.2197,-.2788;11.0829,10.6522,.0436;12.286,11.3497,.1224;14.7953,8.5015,.127;13.5633,9.146,-.2208;13.5388,10.6939,-.2237;14.7773,11.3785,.0578;17.2156,8.5501,.1441;15.9878,9.2352,.1168;15.99,10.6639,.065;17.2276,11.3383,.1217;19.6623,8.5057,.2505;18.4289,9.225,.2215;18.4319,10.6499,.2499;19.6728,11.3608,.2623;-.0028,12.7562,.0567;-1.2043,13.4937,.1687;-1.2223,14.897,.0471;-.0101,15.618,-.3395;2.4965,12.7567,.188;1.2656,13.439,-.1934;1.2858,14.9042,-.3325;2.4974,15.6211,.0647;4.917,12.7569,.3863;3.6951,13.4687,.3045;3.6899,14.9045,.2541;4.9211,15.6051,.3044;7.3766,12.7471,.3916;6.1527,13.4632,.4179;6.1589,14.8806,.3426;7.3821,15.5535,.1849;9.8501,12.7284,.3115;8.6043,13.4502,.331;8.5862,14.85,.1866;9.8126,15.5687,-.1846;12.2965,12.7445,.3188;11.0676,13.4207,.2865;11.0932,14.8263,-.0831;12.3326,15.5656,.048;14.7327,12.7772,.2035;13.5304,13.4701,.2914;13.5213,14.9032,.2215;14.7714,15.6322,.2581;17.2529,12.7783,-.0876;15.9623,13.5229,-.0258;15.9955,14.9437,.2738;17.2206,15.6197,.3023;19.6823,12.7852,.2614;18.4793,13.5034,.2069;18.4635,14.8997,.2557;19.691,15.6079,.1943;.0071,17.0907,-.1801;-1.2271,17.7596,.2004;-1.2121,19.1666,.2637;.0269,19.8623,.1971;2.4821,17.0249,.1562;1.2742,17.7635,.0799;1.271,19.144,.1934;2.5105,19.8584,.2298;4.9092,17.0024,.2267;3.7113,17.7267,.2617;3.7235,19.1512,.2446;4.9503,19.8699,.1854;7.4017,16.9754,-.1735;6.1244,17.7265,-.1028;6.1642,19.1649,.1154;7.3832,19.845,.0948;9.8475,17.0278,-.0214;8.6402,17.7294,.017;8.6307,19.1262,.0824;9.8603,19.8305,.1424;12.2962,16.9816,-.2815;11.0581,17.7156,-.034;11.0816,19.1176,.0989;12.311,19.847,.1212;14.7913,17.0277,.1731;13.5792,17.7405,-.2056;13.5402,19.1763,.0342;14.7516,19.8714,.0443;17.227,17.0353,.3397;15.9998,17.7378,.2535;16.0013,19.1555,.1071;17.214,19.8293,.0851;19.6898,17.0423,.2487;18.456,17.7444,.3311;18.4484,19.1543,.2513;19.6762,19.875,.2228;-.1123,16.4665,-1.5099;6.688,17.3062,-1.3966;13.008,17.3494,-1.4945;1.4029,14.0689,-1.5159;10.4433,15.0665,-1.396;16.6002,13.209,-1.3085;1.2125,9.8706,-1.3802;6.8866,8.928,-1.5434;13.549,9.9253,-1.4395;4.1227,8.8042,-1.518;10.4295,8.8,-1.4909;17.8406,6.7237,-1.3381;-1.8252,2.5727,-1.4869;5.4901,2.6109,-1.4404;14.0277,2.6098,-1.3489;1.3024,1.4689,-1.4013;8.7213,1.5119,-1.3873;16.599,.3016,-1.5257;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="116">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.737012577514e-2" y3="-2.199423984049e-2" z3="5.776035510488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187799040663e0" y3="6.857232398200e-1" z3="-2.353113126529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.162742569989e0" y3="2.126653502959e0" z3="-2.830974753825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.183575273706e-2" y3="2.883037362132e0" z3="6.502268445287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520829018485e0" y3="-7.844348527419e-3" z3="1.064822784413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275351776998e0" y3="6.826339343923e-1" z3="-1.856866344504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278774609524e0" y3="2.184402315959e0" z3="-1.158448160458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514670248969e0" y3="2.864371728135e0" z3="2.083740418642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955849761925e0" y3="1.532617844742e-2" z3="1.024855257133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714664515861e0" y3="7.186312833085e-1" z3="7.278887154698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688775867270e0" y3="2.139510572134e0" z3="9.131984328548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906396095424e0" y3="2.887727420341e0" z3="-1.247449960598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377844329829e0" y3="-1.745505538206e-2" z3="2.409606116157e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183092032322e0" y3="6.903263409181e-1" z3="-4.442106485375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205442242756e0" y3="2.140051123976e0" z3="-2.770085197064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401140603265e0" y3="2.875723486346e0" z3="7.536419763077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880353363680e0" y3="-1.866786508837e-2" z3="1.125046729342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642591019387e0" y3="6.845518169707e-1" z3="-1.957580270558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653273579148e0" y3="2.184714548045e0" z3="-7.709883363248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867429337246e0" y3="2.857855382917e0" z3="3.309938913700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230022329565e1" y3="-9.808542421737e-3" z3="2.092753310380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106536719621e1" y3="7.021509527928e-1" z3="2.009886176382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106648948091e1" y3="2.143521501936e0" z3="3.052494797818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227376326300e1" y3="2.868417100124e0" z3="3.170037521713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471820556157e1" y3="1.077152693345e-2" z3="-5.907526585034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351511818610e1" y3="6.922516933783e-1" z3="1.040840518038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.348098366731e1" y3="2.146929663694e0" z3="-7.664351130406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475508664029e1" y3="2.900756335085e0" z3="-8.688909282832e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724377058957e1" y3="-2.639407143618e-2" z3="-2.618892819225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594537520605e1" y3="7.383088274518e-1" z3="-3.124560310329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599514292584e1" y3="2.160705828439e0" z3="-2.138660200852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719310571614e1" y3="2.826764447576e0" z3="7.860593301221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969576085775e1" y3="1.552913520847e-2" z3="6.932297109874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846659817767e1" y3="7.298473944992e-1" z3="-3.119992003229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842274073401e1" y3="2.104104173959e0" z3="-5.248343619096e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964793508247e1" y3="2.859977333520e0" z3="-1.974138018413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281537470230e-2" y3="4.244063020823e0" z3="2.740616827578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235664758412e0" y3="4.954110417704e0" z3="2.899494636831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231171744323e0" y3="6.382878511509e0" z3="3.831487466049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.252584024569e-3" y3="7.091542471958e0" z3="4.010482038632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493155449879e0" y3="4.274749794714e0" z3="3.686455533722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251128376184e0" y3="4.977869509336e0" z3="3.913516311121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237733157424e0" y3="6.374315118501e0" z3="4.163218261426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468678977095e0" y3="7.111814464828e0" z3="3.344745962486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936061651040e0" y3="4.291257645873e0" z3="2.521959371327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715942636848e0" y3="4.983942202220e0" z3="3.914685630762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722952854783e0" y3="6.405107495894e0" z3="3.103523089804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921323324444e0" y3="7.075915328211e0" z3="7.750478432286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387717650364e0" y3="4.244750947897e0" z3="2.579084798098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151391321544e0" y3="4.969617578805e0" z3="2.654706473413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161944129761e0" y3="6.392172151498e0" z3="1.716160927013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386742530669e0" y3="7.060573814871e0" z3="6.462279881280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847532817461e0" y3="4.261874874906e0" z3="4.656643707945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617174569954e0" y3="4.963273677528e0" z3="3.788563923719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610083274210e0" y3="6.369761004783e0" z3="2.577969611398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847489637046e0" y3="7.061061401706e0" z3="1.938976884739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229446086735e1" y3="4.263652085239e0" z3="4.422238212292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107192557865e1" y3="4.977142860627e0" z3="5.172851763564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105399486756e1" y3="6.396657024317e0" z3="3.927173521915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230004423583e1" y3="7.121369395411e0" z3="3.335571792862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475410247743e1" y3="4.308848458596e0" z3="2.739339834165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354003489733e1" y3="4.992190242756e0" z3="4.138526703824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353601498616e1" y3="6.403014418542e0" z3="4.348022289652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476929666393e1" y3="7.100168232598e0" z3="3.467264674754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721656704858e1" y3="4.261323944573e0" z3="1.524681260905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598567587228e1" y3="4.988192075462e0" z3="2.321445555938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597361305867e1" y3="6.388410937280e0" z3="2.393595654290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.717887953440e1" y3="7.119461939229e0" z3="-1.032962819467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967112139007e1" y3="4.266257405742e0" z3="1.647847752411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843115413117e1" y3="4.934879314588e0" z3="1.680962565620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847286926635e1" y3="6.368470624544e0" z3="-7.442774797244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968693112516e1" y3="7.102039063593e0" z3="2.358384156233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.111153304879e-2" y3="8.486647906057e0" z3="2.533027664222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229598929476e0" y3="9.215408420421e0" z3="2.561131816333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231107924595e0" y3="1.065101052060e1" z3="2.175990853663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.970017276147e-2" y3="1.137600004993e1" z3="9.484333497705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443963422389e0" y3="8.477089366732e0" z3="1.676686401647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.203077324358e0" y3="9.178751438656e0" z3="-6.196362586163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229363136648e0" y3="1.066082589144e1" z3="-1.624895924000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491830714224e0" y3="1.136278079820e1" z3="1.199067651387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896317192693e0" y3="8.479064677583e0" z3="-3.314963730855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.636866002842e0" y3="9.225462181317e0" z3="-1.952199509626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690219278713e0" y3="1.065913228369e1" z3="9.796013290660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916898302660e0" y3="1.134218768420e1" z3="2.399958311387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412737279697e0" y3="8.491222213452e0" z3="-2.261110211994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154076880221e0" y3="9.255648362677e0" z3="-3.387053797593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152405170505e0" y3="1.065548884028e1" z3="9.687952144540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363047561378e0" y3="1.132408675486e1" z3="2.545197820458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835029756623e0" y3="8.475156610346e0" z3="-1.829326343046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621829507799e0" y3="9.233385231424e0" z3="6.011744193721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612303452975e0" y3="1.060133612147e1" z3="1.898368897624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857139736200e0" y3="1.131727633428e1" z3="2.370944447259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232098569228e1" y3="8.465063878318e0" z3="2.642801391227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111163099831e1" y3="9.219676114885e0" z3="-2.787603894166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108287301298e1" y3="1.065216520199e1" z3="4.357162733530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228604322877e1" y3="1.134968544149e1" z3="1.223837602909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479526457967e1" y3="8.501514766055e0" z3="1.269647183752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356327499659e1" y3="9.146015549330e0" z3="-2.208162196890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353882361692e1" y3="1.069387964960e1" z3="-2.236838071435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477730901604e1" y3="1.137849408499e1" z3="5.779207888601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721556545005e1" y3="8.550124229929e0" z3="1.440613503647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598778349900e1" y3="9.235204809286e0" z3="1.168131586100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598996076391e1" y3="1.066388294377e1" z3="6.502230271938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722757353447e1" y3="1.133827703862e1" z3="1.217200356924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966234880390e1" y3="8.505719001473e0" z3="2.504671936459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842889946496e1" y3="9.225011125985e0" z3="2.215216687721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843188480372e1" y3="1.064989834614e1" z3="2.499043115550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967277759788e1" y3="1.136081161263e1" z3="2.622664964923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.811636057620e-3" y3="1.275620695051e1" z3="5.667569718620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204292119552e0" y3="1.349366991846e1" z3="1.687353068868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222340714751e0" y3="1.489700812887e1" z3="4.714547107770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.014073771467e-2" y3="1.561804525530e1" z3="-3.395396281606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496479653397e0" y3="1.275673243911e1" z3="1.879522773297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265573720859e0" y3="1.343902049026e1" z3="-1.933651122759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285812079834e0" y3="1.490417601029e1" z3="-3.325433985075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497355336812e0" y3="1.562108522820e1" z3="6.471129506567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916960906666e0" y3="1.275691412605e1" z3="3.862873417224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695064181734e0" y3="1.346873401553e1" z3="3.044790156750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689914524644e0" y3="1.490451385040e1" z3="2.540868638602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.921091530735e0" y3="1.560508023410e1" z3="3.043836593101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376587279196e0" y3="1.274713334726e1" z3="3.915570065542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152723161856e0" y3="1.346323380686e1" z3="4.179236694022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158916793072e0" y3="1.488058664102e1" z3="3.425649606010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382089684129e0" y3="1.555346645272e1" z3="1.849112542022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850050629727e0" y3="1.272842443777e1" z3="3.115372136622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.604278164120e0" y3="1.345024126050e1" z3="3.310068861834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.586195348834e0" y3="1.485004544346e1" z3="1.865852553982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.812550707020e0" y3="1.556866333416e1" z3="-1.845643637110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229649929805e1" y3="1.274447307986e1" z3="3.187801583486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106759990750e1" y3="1.342071091361e1" z3="2.864868165389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109320913743e1" y3="1.482625214465e1" z3="-8.312545520183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233263655055e1" y3="1.556556093623e1" z3="4.801724847419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473265474123e1" y3="1.277716467108e1" z3="2.034542384000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353044130258e1" y3="1.347006887140e1" z3="2.914018060741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352127877414e1" y3="1.490323298962e1" z3="2.215077930401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477143854108e1" y3="1.563219486383e1" z3="2.580896537318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725292879363e1" y3="1.277825545586e1" z3="-8.762337605738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596227187751e1" y3="1.352290849051e1" z3="-2.584539450231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599545405542e1" y3="1.494373529735e1" z3="2.737949547558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722062821641e1" y3="1.561971284002e1" z3="3.022690383678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968232355361e1" y3="1.278516695791e1" z3="2.613604506867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847925847843e1" y3="1.350339228329e1" z3="2.068573052973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846353657287e1" y3="1.489974200247e1" z3="2.557012405340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969103084809e1" y3="1.560788563984e1" z3="1.943198742390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.061048729152e-3" y3="1.709073759601e1" z3="-1.801019393011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227071242144e0" y3="1.775963433602e1" z3="2.004488396972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212085950294e0" y3="1.916660318869e1" z3="2.636533915921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.691458155299e-2" y3="1.986229643773e1" z3="1.970581227269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482149729637e0" y3="1.702494527545e1" z3="1.562372902222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274175265695e0" y3="1.776348902058e1" z3="7.985530479104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271022106428e0" y3="1.914395039949e1" z3="1.934252561865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510452834886e0" y3="1.985842359720e1" z3="2.297552889627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909249654140e0" y3="1.700235909368e1" z3="2.266833387334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711301208925e0" y3="1.772666285354e1" z3="2.617187421257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723523823543e0" y3="1.915116862324e1" z3="2.445919688008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950309399580e0" y3="1.986993760271e1" z3="1.853517783745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401666226100e0" y3="1.697541941725e1" z3="-1.735480840882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124393035164e0" y3="1.772647611553e1" z3="-1.027582689126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164185226911e0" y3="1.916494613455e1" z3="1.154477489993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383157941375e0" y3="1.984497846732e1" z3="9.479385676185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847467717970e0" y3="1.702784755660e1" z3="-2.139135874970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640177318277e0" y3="1.772937551883e1" z3="1.702417131256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630667415775e0" y3="1.912620832532e1" z3="8.242753858248e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860299714830e0" y3="1.983054419962e1" z3="1.423577999236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229616201807e1" y3="1.698159711980e1" z3="-2.814536710516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105806390810e1" y3="1.771564210955e1" z3="-3.403976769314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108158247171e1" y3="1.911756352296e1" z3="9.886381742942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231101074734e1" y3="1.984702008826e1" z3="1.211542603426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479128019982e1" y3="1.702769402367e1" z3="1.730590316767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357923744934e1" y3="1.774049726975e1" z3="-2.056235160223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354015715855e1" y3="1.917632727012e1" z3="3.423071259834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475156627062e1" y3="1.987136582141e1" z3="4.429875095177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722697674256e1" y3="1.703525975583e1" z3="3.396721511169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599982999106e1" y3="1.773779300359e1" z3="2.535165160916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600132092400e1" y3="1.915546592380e1" z3="1.071253049847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721395524909e1" y3="1.982929971426e1" z3="8.511730845833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968979152340e1" y3="1.704233967756e1" z3="2.487062867638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845599322246e1" y3="1.774444796568e1" z3="3.310963840728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844842659513e1" y3="1.915433935262e1" z3="2.512970108991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967617034871e1" y3="1.987503783862e1" z3="2.227826868722e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.123200260008e-1" y3="1.646650989958e1" z3="-1.509855436350e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.687952579305e0" y3="1.730617590927e1" z3="-1.396627487338e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300795551634e1" y3="1.734942847611e1" z3="-1.494544170533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402914070780e0" y3="1.406887326982e1" z3="-1.515897230849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044325046152e1" y3="1.506651912636e1" z3="-1.395953867423e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660024309100e1" y3="1.320903867396e1" z3="-1.308487094330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.212497325840e0" y3="9.870640894152e0" z3="-1.380161584998e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.886625614813e0" y3="8.928019497294e0" z3="-1.543445910884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354899682099e1" y3="9.925265483728e0" z3="-1.439479416368e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.122667755776e0" y3="8.804219286633e0" z3="-1.517960335367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042947896941e1" y3="8.799997110681e0" z3="-1.490893103061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.784062434514e1" y3="6.723693054098e0" z3="-1.338074764941e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.825167749162e0" y3="2.572733269470e0" z3="-1.486903342927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490074338264e0" y3="2.610908552771e0" z3="-1.440375413704e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.402766446217e1" y3="2.609767237561e0" z3="-1.348880973750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302364686376e0" y3="1.468899632097e0" z3="-1.401263574392e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.721342584031e0" y3="1.511907391662e0" z3="-1.387309939225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659900312923e1" y3="3.015624666918e-1" z3="-1.525683280472e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0174,-.022,.0578;-1.1878,.6857,-.0235;-1.1627,2.1267,-.2831;.0318,2.883,.065;2.5208,-.0078,.1065;1.2754,.6826,-.1857;1.2788,2.1844,-.1158;2.5147,2.8644,.2084;4.9558,.0153,.1025;3.7147,.7186,.0728;3.6888,2.1395,.0913;4.9064,2.8877,-.1247;7.3778,-.0175,.0024;6.1831,.6903,-.0444;6.2054,2.1401,-.277;7.4011,2.8757,.0754;9.8804,-.0187,.1125;8.6426,.6846,-.1958;8.6533,2.1847,-.0771;9.8674,2.8579,.331;12.3002,-.0098,.2093;11.0654,.7022,.201;11.0665,2.1435,.3052;12.2738,2.8684,.317;14.7182,.0108,-.0059;13.5151,.6923,.1041;13.481,2.1469,-.0766;14.7551,2.9008,-.0869;17.2438,-.0264,-.2619;15.9454,.7383,-.3125;15.9951,2.1607,-.0214;17.1931,2.8268,.0786;19.6958,.0155,.0693;18.4666,.7298,-.0312;18.4227,2.1041,-.0052;19.6479,2.86,-.1974;.0128,4.2441,.2741;-1.2357,4.9541,.2899;-1.2312,6.3829,.3831;-.0043,7.0915,.401;2.4932,4.2747,.3686;1.2511,4.9779,.3914;1.2377,6.3743,.4163;2.4687,7.1118,.3345;4.9361,4.2913,.2522;3.7159,4.9839,.3915;3.723,6.4051,.3104;4.9213,7.0759,.0775;7.3877,4.2448,.2579;6.1514,4.9696,.2655;6.1619,6.3922,.1716;7.3867,7.0606,.0646;9.8475,4.2619,.4657;8.6172,4.9633,.3789;8.6101,6.3698,.2578;9.8475,7.0611,.1939;12.2945,4.2637,.4422;11.0719,4.9771,.5173;11.054,6.3967,.3927;12.3,7.1214,.3336;14.7541,4.3088,.2739;13.54,4.9922,.4139;13.536,6.403,.4348;14.7693,7.1002,.3467;17.2166,4.2613,.1525;15.9857,4.9882,.2321;15.9736,6.3884,.2394;17.1789,7.1195,-.1033;19.6711,4.2663,.1648;18.4312,4.9349,.1681;18.4729,6.3685,-.0744;19.6869,7.102,.2358;-.0311,8.4866,.2533;-1.2296,9.2154,.2561;-1.2311,10.651,.2176;-.0197,11.376,.0948;2.444,8.4771,.1677;1.2031,9.1788,-.062;1.2294,10.6608,-.1625;2.4918,11.3628,.1199;4.8963,8.4791,-.3315;3.6369,9.2255,-.1952;3.6902,10.6591,.098;4.9169,11.3422,.24;7.4127,8.4912,-.2261;6.1541,9.2556,-.3387;6.1524,10.6555,.0969;7.363,11.3241,.2545;9.835,8.4752,-.1829;8.6218,9.2334,.0601;8.6123,10.6013,.1898;9.8571,11.3173,.2371;12.321,8.4651,.0264;11.1116,9.2197,-.2788;11.0829,10.6522,.0436;12.286,11.3497,.1224;14.7953,8.5015,.127;13.5633,9.146,-.2208;13.5388,10.6939,-.2237;14.7773,11.3785,.0578;17.2156,8.5501,.1441;15.9878,9.2352,.1168;15.99,10.6639,.065;17.2276,11.3383,.1217;19.6623,8.5057,.2505;18.4289,9.225,.2215;18.4319,10.6499,.2499;19.6728,11.3608,.2623;-.0028,12.7562,.0567;-1.2043,13.4937,.1687;-1.2223,14.897,.0471;-.0101,15.618,-.3395;2.4965,12.7567,.188;1.2656,13.439,-.1934;1.2858,14.9042,-.3325;2.4974,15.6211,.0647;4.917,12.7569,.3863;3.6951,13.4687,.3045;3.6899,14.9045,.2541;4.9211,15.6051,.3044;7.3766,12.7471,.3916;6.1527,13.4632,.4179;6.1589,14.8806,.3426;7.3821,15.5535,.1849;9.8501,12.7284,.3115;8.6043,13.4502,.331;8.5862,14.85,.1866;9.8126,15.5687,-.1846;12.2965,12.7445,.3188;11.0676,13.4207,.2865;11.0932,14.8263,-.0831;12.3326,15.5656,.048;14.7327,12.7772,.2035;13.5304,13.4701,.2914;13.5213,14.9032,.2215;14.7714,15.6322,.2581;17.2529,12.7783,-.0876;15.9623,13.5229,-.0258;15.9955,14.9437,.2738;17.2206,15.6197,.3023;19.6823,12.7852,.2614;18.4793,13.5034,.2069;18.4635,14.8997,.2557;19.691,15.6079,.1943;.0071,17.0907,-.1801;-1.2271,17.7596,.2004;-1.2121,19.1666,.2637;.0269,19.8623,.1971;2.4821,17.0249,.1562;1.2742,17.7635,.0799;1.271,19.144,.1934;2.5105,19.8584,.2298;4.9092,17.0024,.2267;3.7113,17.7267,.2617;3.7235,19.1512,.2446;4.9503,19.8699,.1854;7.4017,16.9754,-.1735;6.1244,17.7265,-.1028;6.1642,19.1649,.1154;7.3832,19.845,.0948;9.8475,17.0278,-.0214;8.6402,17.7294,.017;8.6307,19.1262,.0824;9.8603,19.8305,.1424;12.2962,16.9816,-.2815;11.0581,17.7156,-.034;11.0816,19.1176,.0989;12.311,19.847,.1212;14.7913,17.0277,.1731;13.5792,17.7405,-.2056;13.5402,19.1763,.0342;14.7516,19.8714,.0443;17.227,17.0353,.3397;15.9998,17.7378,.2535;16.0013,19.1555,.1071;17.214,19.8293,.0851;19.6898,17.0423,.2487;18.456,17.7444,.3311;18.4484,19.1543,.2513;19.6762,19.875,.2228;-.1123,16.4665,-1.5099;6.688,17.3062,-1.3966;13.008,17.3494,-1.4945;1.4029,14.0689,-1.5159;10.4433,15.0665,-1.396;16.6002,13.209,-1.3085;1.2125,9.8706,-1.3802;6.8866,8.928,-1.5434;13.549,9.9253,-1.4395;4.1227,8.8042,-1.518;10.4295,8.8,-1.4909;17.8406,6.7237,-1.3381;-1.8252,2.5727,-1.4869;5.4901,2.6109,-1.4404;14.0277,2.6098,-1.3489;1.3024,1.4689,-1.4013;8.7213,1.5119,-1.3873;16.599,.3016,-1.5257;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5179283</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1569466</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0383416</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9823363</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3307186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0475753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4785966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7992536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336342</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4854127</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5385154</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0258702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4800380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4581346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0260147</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4779570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4525860</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4775787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4578369</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314396</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4774571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4638269</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314650</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4775155</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4685377</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4775157</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4729494</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313963</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4774367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4746713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4775009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4758085</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314278</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.476150</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.410919028572e-2 2.084667826221e-2 -5.146790965536e-4 -2.041226113419e-3 -4.970772483625e-2 -1.675347096923e-2 2.710048070624e-2 -2.099653869277e-2 2.169083089468e-2 -3.023910530276e-2 2.171081710999e-3 -1.308977316899e-3 3.450326689333e-4 5.822268830743e-3 7.176041337652e-3 -5.051737762513e-2 -9.633069983769e-2 7.675793869505e-4 4.922398011071e-2 1.524180069814e-2 -2.934508215552e-3 -5.079303603657e-2 6.059631635031e-2 1.071617756908e-2 -2.484538388445e-2 -1.610141318544e-2 -1.051671893415e-1 -2.314862151478e-2 -4.989018728004e-2 -6.259799264493e-3 2.003641612628e-2 4.630476290282e-2 -1.647486546323e-2 4.384039856593e-3 5.656405066967e-3 -3.461711315393e-2 -4.700078489364e-2 -2.473557948462e-3 6.963537403541e-3 1.826475163382e-2 -4.943369198668e-2 1.660505698824e-2 -7.900702573066e-2 -1.793808337823e-2 -2.868409557100e-2 1.979627803685e-4 4.760646298488e-2 8.377262158201e-3 1.641552469494e-3 9.313714814524e-3 
4.336499652117e-2 -1.911946582270e-4 -1.615141961047e-2 -9.639482430178e-2 -2.850796481754e-2 3.521518523478e-2 2.366949583734e-2 1.809723996208e-2 2.168175304665e-2 -2.139661990383e-2 9.162756840525e-3 -2.434680135288e-2 -2.346334848694e-2 -8.078692027203e-3 -1.595849054472e-3 4.835840070161e-2 -1.959722034540e-2 -1.128342551634e-2 -6.625236864444e-3 1.533681154481e-2 -4.343418585512e-2 5.513643743941e-2 -2.995682023914e-2 -2.985758274076e-2 1.506974186926e-3 -1.047979515110e-2 -4.776087422790e-3 4.733492544195e-2 -3.685391153313e-2 5.907642839313e-2 1.347969540506e-2 -8.272757331076e-2 -3.790810912540e-2 -2.929558311766e-2 -2.298862789978e-2 4.193315138573e-2 -2.705498684012e-2 -1.652454887317e-2 3.852460161526e-2 -1.091069056094e-2 1.157949070379e-1 3.706732413027e-2 2.180781328453e-3 -6.020742930037e-2 -5.578173139068e-2 -6.954518974849e-2 6.949272692947e-2 -1.215086072121e-2 -1.572653090601e-2 -1.222798267300e-2 2.467746980471e-2 2.279040509537e-3 8.601178231285e-3 3.318426273752e-2 -3.631229125932e-2 
2.030010188243e-2 -1.838498732393e-2 -1.599771101172e-2 5.769845381154e-3 2.675712546177e-2 4.110536594674e-2 1.427678377074e-3 4.463587840392e-2 1.483678146636e-2 4.058064638169e-2 1.466727884649e-2 3.420612086595e-2 4.550433008832e-3 -4.264132783830e-2 2.428799996965e-2 4.386030452707e-2 4.489243047351e-3 -7.237799348421e-4 2.347814128404e-2 -3.785084070855e-3 1.392699725845e-2 -3.889627813576e-2 6.606709836858e-2 2.963672138568e-2 -2.952568117435e-2 -5.705329725220e-2 2.478284317453e-2 1.460806806146e-2 6.940735646797e-3 -4.527971516613e-2 -3.551192499026e-2 6.791840018783e-3 -1.515223082910e-2 1.081091531990e-1 -2.997889101341e-3 3.588966563470e-2 4.978548792102e-2 2.691030433271e-3 1.308627303961e-2 5.665566852575e-3 5.927838108058e-2 3.897062407169e-2 -4.855613154402e-2 3.752363931354e-2 -3.537016817518e-2 1.363490337906e-2 -7.389496377217e-2 7.543660283776e-3 -3.391792078448e-2 -1.123921243684e-2 1.064487349598e-2 -1.526880486305e-2 8.187828336024e-4 -4.325774669382e-4 -3.062081659653e-2 
3.787783947503e-2 7.466025265928e-2 -2.374973525874e-2 -5.243590703191e-2 -6.434129887623e-2 3.291196231909e-2 -4.999148732151e-3 7.190069882734e-3 -6.269418880646e-2 -1.677597657513e-2 4.131285246739e-2 3.590937877237e-2 3.446768323734e-2 1.778104401599e-2 6.849121254875e-3 -5.215448999375e-2 2.710440878123e-2 3.134915113524e-2 -1.472590247883e-2 3.645667569527e-2 4.607819348373e-2 -3.890035707954e-2 -2.617983064131e-2 -4.720037143184e-2 -1.646817164359e-2 -2.428792417873e-2 1.416917143999e-2 -2.507114913565e-2 2.019388204487e-2 -6.408646694414e-2 -1.610824907009e-2 1.517507387681e-2 8.231095093292e-2 3.999707000822e-2 -5.325094404112e-2 -8.920554997781e-2 -4.239931507701e-3 3.965660590282e-2 1.972118080162e-2 -4.210279894720e-3 1.249921844321e-2 -2.315198119544e-2 8.465672044729e-3 5.445617592420e-2 2.782831430761e-2 2.764814679296e-2 -3.961221971724e-2 -2.546814417841e-3 2.068214571351e-2 2.727144678173e-3 6.056952853080e-2 5.369518271080e-3 4.776055172088e-3 -5.355862575535e-2 -6.161983645888e-2 
9.855209153910e-3 -3.609319350761e-2 6.479787279936e-2 4.276046114687e-2 2.928376976915e-2 -2.310595789745e-3 -1.734661203367e-4 4.983381358640e-2 -2.121714390233e-2 -1.697389618744e-2 2.457446074198e-2 5.189958591328e-2 -1.166465789923e-2 2.790666966366e-2 9.753431732564e-2 1.192596990599e-2 5.872837693727e-2 -4.275322662778e-2 5.914529092960e-2 4.821405006331e-2 -3.798462986201e-2 3.383578616802e-3 8.225755188917e-2 -7.714715918042e-2 -4.285940588396e-2 3.025226251606e-2 -6.554350433064e-2 -3.313728026578e-2 -2.318957862273e-3 -5.599222003342e-3 -5.588765477410e-2 -8.711262544819e-2 8.423023633560e-2 -6.056017048706e-2 -9.927781023588e-3 2.664033657123e-2 -1.367351314600e-2 2.321946306013e-2 7.462983149850e-3 -2.671850649894e-2 1.264038625473e-2 -1.021862118130e-2 -3.930767904423e-2 -1.752154476447e-2 -3.113207887310e-3 -1.422287681399e-2 5.337961803439e-2 1.258592034570e-2 4.371814707544e-2 -8.021482071287e-3 -5.243435200997e-2 6.111627349890e-2 -1.480822630651e-2 -2.131077561935e-2 9.607213317058e-3 
8.517878926348e-3 -1.596028806176e-2 -2.727568687821e-2 2.100628795776e-2 3.495784232707e-2 -8.118359888021e-2 1.592520522397e-2 7.845658491610e-3 5.029085000237e-2 -6.467695539375e-3 -4.632394777417e-2 -6.136851557243e-3 -7.238631009699e-3 1.398543405507e-2 -1.452524462889e-2 2.576349412681e-2 3.140580333593e-2 -3.755034884029e-2 -4.383316359742e-2 -1.217072563569e-2 -4.379943016419e-2 -5.408216486817e-2 -5.620737749791e-2 1.126141245174e-2 -2.689918459579e-2 2.615767706806e-2 2.806882349631e-2 2.137119264030e-2 4.020105824426e-2 7.866765144783e-3 3.041652539739e-2 3.279619255057e-2 1.013700274353e-2 8.488088540189e-3 4.004311169072e-2 -7.802590658317e-2 -4.429985504099e-3 3.640337241315e-2 -4.435047170640e-2 -2.950954026954e-2 -5.511133778162e-2 6.494933963550e-2 1.242844615281e-2 2.230648482767e-2 2.916256698740e-2 -7.382353227275e-2 -7.113598077852e-4 3.391715254104e-2 -7.520250019663e-3 2.220952545348e-2 -1.521040535519e-3 -4.093693066855e-2 -1.441163101169e-2 1.057954822910e-2 -3.447767263502e-3 
-9.041955524546e-2 8.408459050961e-3 3.743875149076e-2 9.754324958697e-2 -2.816868485051e-2 7.502680011994e-2 -1.638360154021e-2 -2.788348935882e-2 -2.473192561513e-2 -1.513123624825e-2 -6.616245482993e-2 -2.459036829744e-2 -3.805642107084e-2 -9.942402797068e-3 -4.820136576710e-4 -1.430950009085e-2 -6.106534239593e-2 -6.786700777241e-3 3.133223635451e-2 -3.739632704940e-2 1.316779662287e-2 -3.234176790636e-4 -4.651877252474e-3 5.102822961384e-3 -1.214508875907e-2 4.215670176453e-3 1.282175989771e-2 5.211225649230e-2 9.796383835557e-3 -3.071511241012e-2 -2.224294119079e-2 2.654135976384e-2 -2.423257293371e-3 -6.431380276117e-2 -2.443387191252e-2 2.800942585276e-2 1.465984157096e-2 2.376215805486e-2 3.723019253938e-2 5.523174438829e-2 -5.489240417140e-3 -2.640850599801e-2 -3.327078362075e-2 -1.958453980088e-2 4.007692049869e-3 -5.605217434245e-2 1.823360808260e-2 1.382923534311e-2 4.225773734990e-2 -4.396313470626e-2 -5.254238763302e-2 4.798063624110e-2 -4.297335806390e-4 -6.264793982566e-3 -4.632106856569e-2 
4.236587715077e-2 -1.836788711669e-2 -1.078887992327e-1 -7.372944284491e-2 1.515151702658e-3 2.400836930386e-3 8.434213337867e-3 4.916818456040e-3 -4.975062642047e-2 3.962091277184e-2 4.298508524425e-3 1.092546940995e-2 -1.801313047354e-2 -3.415734367016e-2 -2.847669792007e-2 -2.660426092119e-2 -8.835956356402e-3 3.748428088956e-2 -2.702305718322e-2 -3.282868276456e-2 -1.365206752131e-2 4.155297353705e-2 1.335085439825e-1 -1.372246150407e-2 1.589447513114e-2 -1.267745783651e-2 3.270720156057e-2 3.794549315155e-2 6.236531180354e-2 -7.409887844896e-2 8.767281366339e-2 7.674202791478e-2 -1.701008698159e-2 -7.757145289045e-2 1.873904406302e-3 2.115004865145e-2 4.916225294413e-3 -1.758629981394e-2 2.983318499520e-2 3.928641914343e-2 -1.990067675464e-2 -1.007569420918e-1 9.847484292665e-3 -3.146709331146e-2 1.773642550827e-2 2.961193435506e-2 -3.316295124204e-2 2.848460752129e-2 -6.757313069144e-3 1.791196413978e-2 -1.060312868417e-2 1.796423367082e-2 2.071762640917e-2 -5.632286449534e-2 -1.284816531127e-2 
4.572631177839e-3 1.736444766945e-2 4.696214051453e-2 2.638823483220e-2 6.184986701483e-2 1.368222859626e-2 -2.978179911031e-2 -1.604301562404e-2 1.554725479773e-2 -2.687775712101e-2 -4.190004021071e-2 2.047988341621e-2 -1.701867154386e-2 7.078122990805e-2 3.264199904162e-2 -3.544832358405e-2 8.593462496229e-3 9.210048840956e-3 -8.952990525062e-2 -1.786046295719e-2 1.968904741600e-3 -3.428512470150e-2 3.085302075223e-2 1.395588125929e-2 -1.139865892255e-2 -1.521991555925e-2 7.107498196127e-2 -9.923745014959e-3 3.086066285885e-2 4.143040950534e-2 3.143342042314e-2 -2.740976646638e-2 3.304328359073e-2 -1.551478720163e-2 -1.659284796867e-2 2.308247333133e-2 3.362451673906e-2 2.133634205118e-2 -1.290802387954e-3 1.449394209043e-2 1.018231622750e-1 2.548192765434e-3 4.239546899033e-2 2.338813675644e-2 -3.469069125644e-2 4.617131969002e-3 1.930305416107e-2 3.431493758065e-2 5.081232463329e-2 2.967759448704e-2 4.987338150282e-2 -4.464776862773e-3 1.657683062565e-2 -1.008658055510e-2 -4.062526552773e-2 
-1.867613617554e-3 -6.463391420707e-2 8.153655929052e-2 7.085847351363e-2 3.492462263916e-2 -3.743170566658e-2 5.362559705461e-2 6.870324183074e-3 -4.975686329892e-2 3.531822444702e-2 -2.856801273134e-2 -1.025562738456e-2 -3.744164592896e-3 -4.967976417795e-3 -3.501680879855e-2 -8.559425097390e-2 -3.190423881455e-2 -2.695259335177e-3 2.469854046780e-2 1.342953335255e-2 2.165772070973e-2 -1.227387816153e-2 3.680920618736e-2 4.838522318327e-2 1.784608558358e-2 1.282329458389e-2 6.500629218107e-3 -5.119892939768e-2 2.720877860087e-2 1.245567046591e-2 2.564065715459e-2 3.733699977688e-2 -3.247288703037e-3 -4.012907690527e-3 -5.467951686675e-5 5.402386075966e-2 6.361847681721e-2 -4.232859626224e-2 -9.474523422400e-2 8.202589307202e-3 6.291422062629e-2 5.599968446597e-2 1.610666387413e-2 3.900985341415e-2 -2.302024179799e-2 9.720316233370e-3 3.174945462463e-2 2.039589344094e-3 -1.201203995957e-2 -1.865215213141e-2 9.239672643478e-3 -3.404854201309e-2 3.494075071938e-2 1.364746189788e-2 1.615314170660e-2 
9.839864142074e-3 3.111452030756e-2 -1.559314616289e-2 -8.462484133013e-2 -3.221287031540e-2 2.044617693874e-2 -4.585654084615e-4 -7.786070096192e-3 1.005481510905e-1 4.219848573215e-2 -1.360645480446e-1 4.141144644002e-3 -7.619370581290e-2 -7.084008012760e-3 -6.907274807867e-2 3.788266106666e-2 -3.566295480997e-3 -5.375426044619e-2 1.380869214754e-3 -5.011252974927e-2 9.919033786330e-3 -7.786046935644e-2 4.014848586408e-2 8.753663485476e-3 1.766050300893e-2 7.633563522104e-3 -4.922926363497e-2 1.113762348931e-2 -2.994436766400e-2 3.415460938500e-2 2.662793321162e-2 -2.306319322490e-2 5.585071423042e-2 -4.235082406867e-2 4.782295168461e-2 -4.765725326574e-3 2.290875154529e-2 1.789024874698e-2 -1.695310288451e-2 8.647713819370e-3 -2.149721369189e-3 2.431676778072e-2 -5.039655991829e-2 5.066410002083e-2 -8.803034113073e-2 -3.079792185489e-3 6.302799840256e-2 -1.148959751527e-2 -6.742813751140e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-3.551371600887e-2 2.940686378732e-2 1.015438151383e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.360645480446e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.845244376839e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.360645480446e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018425311086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941300874998e-1 5.093292921154e-1 4.621360781076e-1 7.588496257203e-1 4.556000370913e-1 5.050299389991e-1 1.812509620670e-1 4.882284749573e-1 4.937289931260e-2 3.308262417371e-2 4.992518751456e-3 3.065051281525e-2 4.577225947488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019691079360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995449582631e-1 5.057410193244e-1 4.669511142095e-1 7.609334403423e-1 4.550365921582e-1 4.757262868661e-1 1.830616620597e-1 5.105929229669e-1 4.610647005692e-2 2.656958987980e-2 5.305001400128e-3 3.524655448451e-2 4.887546734854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990123696781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868832175196e-1 5.873037980566e-1 3.903548598570e-1 5.841012300217e-1 3.940468026880e-1 5.412453422300e-1 3.035550803554e-1 5.125200881518e-1 5.047637085828e-2 6.375672287556e-2 6.103086170228e-2 5.874815309220e-2 5.610116937303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034206095195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128857395585e-1 5.000585431895e-1 4.634423627460e-1 7.619834730176e-1 4.867545679579e-1 5.021835841691e-1 1.869820525421e-1 4.603581101494e-1 4.877483142436e-2 2.997956728314e-2 1.017389457146e-2 2.548302013652e-2 4.514634844967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013005632226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939390590022e-1 5.098301312115e-1 4.513977533255e-1 7.612413000830e-1 4.585893177711e-1 5.072857435189e-1 1.830895743163e-1 4.869719171356e-1 4.791768042224e-2 3.206561127943e-2 5.270978489693e-3 2.873178533497e-2 4.667478033519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993847737873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958691934926e-1 5.839296561646e-1 3.954479890978e-1 5.926770135370e-1 3.949507430303e-1 4.977303528555e-1 2.917909556992e-1 5.562828091131e-1 5.669667263381e-2 5.715576786410e-2 5.980820040351e-2 6.212481403414e-2 4.938356994752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979802830570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937127252612e-1 5.864217054547e-1 3.956424705468e-1 5.790129362730e-1 3.848554208961e-1 5.067369971606e-1 2.872315628391e-1 5.647503961253e-1 5.307856347015e-2 5.024048709539e-2 6.472753363734e-2 6.386519777032e-2 4.952683403987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019061403704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889786603326e-1 5.114504943009e-1 4.572440926651e-1 7.639118037441e-1 4.620998321662e-1 4.989203529136e-1 1.874076028372e-1 4.850474633683e-1 4.767648108781e-2 3.256576504503e-2 6.198103200688e-3 3.030952877089e-2 4.725122327155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989846534614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770937493628e-1 5.193333793401e-1 4.521201895696e-1 7.539781599855e-1 4.334154549499e-1 5.011276195428e-1 1.784751512558e-1 5.113969145015e-1 4.746920852124e-2 3.167860068305e-2 2.950809275541e-3 3.394176287664e-2 4.686553474963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997428315622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742129895275e-1 5.211724297219e-1 4.416156298311e-1 7.493086251530e-1 4.503436996604e-1 5.066038802376e-1 1.814923104890e-1 5.045624921795e-1 4.667290650610e-2 3.525964335640e-2 3.171561552298e-3 3.443816265814e-2 4.857398474915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007752185989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914624552514e-1 5.120723771693e-1 4.293560003401e-1 7.448717289913e-1 4.722739326526e-1 5.166931289900e-1 1.892097663410e-1 4.860130381649e-1 4.648377467960e-2 3.498454817131e-2 6.548962073655e-3 2.865320847593e-2 4.912926468828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973361429480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926881683580e-1 5.855217745622e-1 3.991098249368e-1 5.687047088472e-1 3.858951225334e-1 5.453121210223e-1 2.946939695561e-1 5.238195296689e-1 4.909289851030e-2 5.805532272876e-2 6.878310346715e-2 5.099483132308e-2 5.069005396539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020098004384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969859819179e-1 5.071494608344e-1 4.596889368994e-1 7.694949035638e-1 4.543021714870e-1 5.015285874915e-1 1.782251627234e-1 4.909549131090e-1 4.850903753049e-2 3.236223177949e-2 3.898080931093e-3 3.010030604100e-2 4.689823007536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018537709089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979409488526e-1 5.069676696516e-1 4.639823822979e-1 7.555563757824e-1 4.603737215214e-1 4.779347835221e-1 1.843238342073e-1 5.091095743785e-1 4.531426095377e-2 2.728625596016e-2 5.049551629726e-3 3.574288429644e-2 4.895546603508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993312486564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879401563197e-1 5.855178639278e-1 3.905948112483e-1 5.948233651268e-1 3.974923233881e-1 5.387284789948e-1 3.018888281570e-1 5.068563787739e-1 5.133262417896e-2 6.237196428059e-2 5.774045549802e-2 6.038277627896e-2 5.764246039071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035051507701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117689630126e-1 5.003734883118e-1 4.627371145382e-1 7.643795060162e-1 4.784029437078e-1 5.008528395866e-1 1.893733286389e-1 4.666211965489e-1 4.844533156999e-2 3.023245598937e-2 9.694584763278e-3 2.588210568123e-2 4.628764933591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013763714627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952738483741e-1 5.095263293547e-1 4.534138812922e-1 7.594356856508e-1 4.652227313873e-1 5.051249769635e-1 1.818826933590e-1 4.827149296309e-1 4.742600380997e-2 3.291039116504e-2 5.228139549565e-3 2.873267483963e-2 4.687142924994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988833538239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949261648806e-1 5.841626097161e-1 3.874157521636e-1 5.981629464073e-1 3.952075149989e-1 5.007654182424e-1 2.901711213301e-1 5.548622718730e-1 5.771724357691e-2 5.834398075480e-2 5.666875689563e-2 6.050250516467e-2 4.992725223485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978867251985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919275348070e-1 5.868906860199e-1 4.020439302662e-1 5.666253491174e-1 3.882234147377e-1 5.043016417167e-1 2.944122599418e-1 5.628079355972e-1 5.172576034798e-2 4.786942136702e-2 6.876445201040e-2 6.458776346191e-2 4.868710259340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013103943831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886647614261e-1 5.120782255741e-1 4.599512898253e-1 7.527638245697e-1 4.620498723170e-1 4.997514391949e-1 1.926641907483e-1 4.833745921595e-1 4.796697318742e-2 3.096876692092e-2 7.289554491015e-3 2.928225891614e-2 4.629819450108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298003850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777012875681e-1 5.189759898605e-1 4.475214723790e-1 7.607496310499e-1 4.440797146064e-1 5.060319755570e-1 1.739472085466e-1 5.043068608504e-1 4.794899703955e-2 3.235223878305e-2 1.886443206420e-3 3.481602415432e-2 4.698016024913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999704449624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819062416904e-1 5.167213535682e-1 4.435959465339e-1 7.562269066703e-1 4.519014915962e-1 5.002414322466e-1 1.778348138526e-1 5.057192124281e-1 4.559072273545e-2 3.338665279478e-2 2.893096055947e-3 3.482691571670e-2 4.885966373523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994869885157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776907899757e-1 5.194901409781e-1 4.377917293733e-1 7.492425574525e-1 4.496590311016e-1 5.052830645347e-1 1.802786936326e-1 5.080661936044e-1 4.554873165371e-2 3.337765720203e-2 2.826422347266e-3 3.565409931618e-2 4.996077398524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014842395614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949379640376e-1 5.092926429843e-1 4.478552636190e-1 7.576825595198e-1 4.802668172014e-1 5.063095376059e-1 1.852767680946e-1 4.729946541939e-1 4.712757516371e-2 3.220377123086e-2 7.041032776901e-3 2.716671308932e-2 4.668709609691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011819524691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959598005193e-1 5.090596100919e-1 4.478883791191e-1 7.458668704213e-1 4.672283115377e-1 5.048693332747e-1 1.885873582507e-1 4.896351945406e-1 4.718417918868e-2 3.405661231821e-2 6.006267697040e-3 2.796826223413e-2 4.750934549754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023364837905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975850970021e-1 5.061093620557e-1 4.643496011334e-1 7.723561327380e-1 4.537455343896e-1 4.787110393263e-1 1.781790244220e-1 5.102406793477e-1 4.641491192844e-2 2.653988597798e-2 4.443009008114e-3 3.545123064342e-2 4.923932993214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986883289176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907868112574e-1 5.883748388625e-1 3.845635157765e-1 5.738435032218e-1 4.140525115569e-1 5.450646306628e-1 2.946879617694e-1 5.123404219001e-1 4.827061616579e-2 6.335631506493e-2 6.436934522654e-2 5.332272354975e-2 5.385009416122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973161844391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875982148273e-1 5.910322005066e-1 3.937475543856e-1 5.847228255485e-1 3.752061630038e-1 5.478170848037e-1 2.831741298327e-1 5.304687030325e-1 5.147515219964e-2 5.554517000465e-2 5.848589767522e-2 6.181864224948e-2 5.207010632154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979434251796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952587470748e-1 5.827162104324e-1 3.907864684101e-1 5.852713866893e-1 3.974882683083e-1 5.445952677103e-1 2.923734281827e-1 5.131324826278e-1 4.991682756237e-2 5.838214508310e-2 6.405694479487e-2 5.341559843785e-2 5.204047648167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992288382071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916145316680e-1 5.834824216075e-1 3.969998638777e-1 5.866941777230e-1 3.950283251311e-1 5.361559984550e-1 3.015243747227e-1 5.137098101050e-1 5.096757830009e-2 6.342950258311e-2 6.131165702409e-2 5.675766769051e-2 5.461247318326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034484276374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.135373840356e-1 4.993228254150e-1 4.657273630490e-1 7.751156692682e-1 4.662398263571e-1 4.767239374676e-1 1.760061804247e-1 5.012065766052e-1 4.695513447891e-2 2.666527618726e-2 7.131783010865e-3 3.121583714569e-2 4.863648292878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999925856775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747289082096e-1 5.187470888819e-1 4.452957037424e-1 7.532877118836e-1 4.464462635674e-1 4.996316048120e-1 1.835720483670e-1 5.088369816390e-1 4.664057287014e-2 3.449607124808e-2 2.260331168265e-3 3.766885450433e-2 4.831371588156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995334501242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775753743502e-1 5.181389299388e-1 4.521625227900e-1 7.514948935488e-1 4.343671026895e-1 5.002064081866e-1 1.815240682405e-1 5.130957573155e-1 4.737261352836e-2 3.341411926355e-2 3.061632779689e-3 3.578093590316e-2 4.714014270759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012374293881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897380324796e-1 5.119411512879e-1 4.423446479350e-1 7.523510317217e-1 4.676883945665e-1 5.158526099162e-1 1.871758441544e-1 4.809762672953e-1 4.973465134922e-2 3.512511383125e-2 5.492293374633e-3 2.805285042516e-2 4.590140554464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010020080238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926802550070e-1 5.103999443512e-1 4.434311829308e-1 7.569415747487e-1 4.629391188420e-1 5.155873532232e-1 1.833156791826e-1 4.818064836683e-1 4.990910908108e-2 3.400292481408e-2 5.202781832237e-3 2.830802698729e-2 4.549564556963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973807389146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903997414850e-1 5.870980898782e-1 3.922902387083e-1 5.742160061153e-1 3.859702594576e-1 5.467687197608e-1 2.930442328067e-1 5.265338319092e-1 5.032625779568e-2 5.818824531272e-2 6.493835730094e-2 5.284660055532e-2 5.118680806021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996428264131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793653726923e-1 5.168891251666e-1 4.562304135957e-1 7.514756547150e-1 4.438434761970e-1 5.002940019488e-1 1.850198589213e-1 4.975369468236e-1 4.867491293910e-2 3.577116514810e-2 3.623953456318e-3 3.248588043505e-2 4.521750209221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997480668557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801688448168e-1 5.167340113553e-1 4.446971663609e-1 7.622038952825e-1 4.492526127618e-1 4.996348113498e-1 1.770694707689e-1 5.041083775064e-1 4.663310750933e-2 3.266196334643e-2 2.924453220227e-3 3.403705030976e-2 4.735490396889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000047483128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777803039684e-1 5.188333941708e-1 4.432345055857e-1 7.583961702574e-1 4.542351250622e-1 5.043673898376e-1 1.761844406461e-1 5.015114989235e-1 4.662397041307e-2 3.481982100233e-2 2.173119280484e-3 3.379864089311e-2 4.808910308727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996487967390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813218824308e-1 5.169052922183e-1 4.521325891831e-1 7.607586621552e-1 4.394203900193e-1 5.008610989767e-1 1.740195756951e-1 5.065896538498e-1 4.769514175544e-2 3.518965344397e-2 2.072634775195e-3 3.287456452164e-2 4.664682836554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001223317629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830426411373e-1 5.150509648658e-1 4.490657960073e-1 7.682793475230e-1 4.471570551289e-1 4.968036639433e-1 1.718619452360e-1 5.049728038512e-1 4.626701929546e-2 3.530195088033e-2 2.189230283523e-3 3.345485501458e-2 4.777604446209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998154168416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842691445885e-1 5.150978150805e-1 4.489400815150e-1 7.656966556683e-1 4.496414481177e-1 5.076189417017e-1 1.672442969845e-1 4.956026734009e-1 4.850220962579e-2 3.578063572649e-2 2.000464870518e-3 3.241197979371e-2 4.534782134206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999768503160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841634148024e-1 5.148463535361e-1 4.434220336666e-1 7.685182599341e-1 4.520946828739e-1 5.102795947627e-1 1.681635415612e-1 4.945008818345e-1 4.878635528929e-2 3.593439989726e-2 1.698193566048e-3 3.195406009134e-2 4.540673134459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993393130459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767381629027e-1 5.181914296803e-1 4.497836719734e-1 7.480651545860e-1 4.443366710245e-1 5.059601388824e-1 1.871056534660e-1 4.975440106970e-1 4.907272168107e-2 3.588630506252e-2 3.080907346911e-3 3.187444293699e-2 4.575386021887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014085777246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909675115653e-1 5.107733460411e-1 4.781771211926e-1 7.511969018920e-1 4.410006896558e-1 4.663848044572e-1 1.919634369590e-1 5.217645190299e-1 4.577905920679e-2 2.502335826936e-2 6.945271020794e-3 3.561160488587e-2 4.849815306987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999589221920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774096806996e-1 5.184913907429e-1 4.464400986794e-1 7.618946052764e-1 4.464846202554e-1 5.018835299573e-1 1.752032640463e-1 5.056575167756e-1 4.726320672542e-2 3.330823735021e-2 1.998533303174e-3 3.600647907244e-2 4.754805903609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992889523858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801152420980e-1 5.185174166770e-1 4.490089832014e-1 7.453464194046e-1 4.452555256742e-1 4.993482701949e-1 1.833572766165e-1 5.078941306249e-1 4.699935310347e-2 3.251235753253e-2 4.067193837207e-3 3.320386925260e-2 4.726348564088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016791792380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998988709495e-1 5.045390038379e-1 4.924806392247e-1 7.455522118101e-1 4.484193806341e-1 4.537942296806e-1 1.970946100907e-1 5.138635273543e-1 4.530284167827e-2 2.506987382142e-2 8.640214982439e-3 3.468748464940e-2 4.744890366660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693145872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759146229642e-1 5.192245877384e-1 4.470842895064e-1 7.459030729937e-1 4.408914892317e-1 5.078755430480e-1 1.877371441703e-1 5.038885153056e-1 4.876894858704e-2 3.612422198050e-2 3.455768797662e-3 3.289033646428e-2 4.593460508392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991497029815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765220875146e-1 5.211166716886e-1 4.420099280662e-1 7.500426198781e-1 4.445286594713e-1 5.045106775846e-1 1.779221528175e-1 5.103908022538e-1 4.765833762710e-2 3.255832075231e-2 2.578617040498e-3 3.376480486659e-2 4.789335025407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998424777279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765683010280e-1 5.193580528980e-1 4.525995266908e-1 7.511160586771e-1 4.397390728509e-1 4.984887940666e-1 1.792431344127e-1 5.128393696818e-1 4.701766561802e-2 3.199543693649e-2 2.819433909419e-3 3.880578752899e-2 4.783414298018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025677771916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056883868349e-1 5.003578209274e-1 4.792868801165e-1 7.754623510843e-1 4.516537966318e-1 4.647365339222e-1 1.781192808881e-1 5.083037563079e-1 4.582265260189e-2 2.650328194753e-2 6.607092944962e-3 3.530071221368e-2 4.783522549456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997781446598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778835645972e-1 5.186160971620e-1 4.452109611174e-1 7.578906091866e-1 4.458232167667e-1 5.042527553326e-1 1.787500338254e-1 5.056454971643e-1 4.708116114562e-2 3.431227162798e-2 2.191978536584e-3 3.254254387446e-2 4.758075626146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994167983879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823140579220e-1 5.165212616963e-1 4.442391484381e-1 7.596479639573e-1 4.452786318959e-1 5.050605767469e-1 1.752227086358e-1 5.034436097663e-1 4.774944230042e-2 3.353558040239e-2 2.582787318625e-3 3.194133911891e-2 4.663087567967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.004080095283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831050026748e-1 5.155009028966e-1 4.547781117942e-1 7.535695476251e-1 4.464849623850e-1 4.998710869564e-1 1.777740113004e-1 5.045396898953e-1 4.811741672116e-2 3.309402716384e-2 3.192058030476e-3 3.740596572962e-2 4.664731211044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022519643774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033486899864e-1 5.032464949643e-1 4.849093741293e-1 7.572745726823e-1 4.529469966661e-1 4.608360666241e-1 1.886886776192e-1 5.102462085544e-1 4.534948071392e-2 2.517632296153e-2 7.686748520409e-3 3.509569904536e-2 4.771431130705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996056368175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809283519107e-1 5.168246836982e-1 4.500582905947e-1 7.548400192845e-1 4.447725633499e-1 5.036098947836e-1 1.786268478949e-1 5.016704784376e-1 4.821324152052e-2 3.484194270931e-2 2.998574272113e-3 3.242087811391e-2 4.625060160482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994289311565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815811641416e-1 5.176059479740e-1 4.469288304206e-1 7.612501237712e-1 4.490161601937e-1 5.008925301686e-1 1.709056556795e-1 5.042313956176e-1 4.683502296900e-2 3.277419906609e-2 2.035265377268e-3 3.257680576736e-2 4.765621041822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993327996707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786456014505e-1 5.186714063476e-1 4.497778615792e-1 7.524339757875e-1 4.458805933150e-1 4.974828021572e-1 1.804313247747e-1 5.058927960214e-1 4.731228712008e-2 3.232469355168e-2 3.713912759178e-3 3.388222798785e-2 4.687851385516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996163443992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784454195405e-1 5.171794530573e-1 4.603214793802e-1 7.473284985861e-1 4.446234362805e-1 4.939213886273e-1 1.891888332250e-1 4.984502102248e-1 4.827710754585e-2 3.485511795676e-2 5.216061094899e-3 3.310684444747e-2 4.524959402502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012057236511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899064874818e-1 5.113576319342e-1 4.746633567959e-1 7.589633710790e-1 4.464978685485e-1 4.667289233620e-1 1.860208146467e-1 5.168081527616e-1 4.548613077765e-2 2.579271352191e-2 6.671660732433e-3 3.468539579750e-2 4.847472907125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996409072251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774662672055e-1 5.188054750710e-1 4.438597263529e-1 7.522695604448e-1 4.499682576642e-1 5.081567060952e-1 1.792595637798e-1 5.010997112718e-1 4.807101161349e-2 3.455315171822e-2 2.774259217794e-3 3.382960014162e-2 4.629578167425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997471245991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808351959927e-1 5.172226282254e-1 4.471736924813e-1 7.671706172134e-1 4.493642931291e-1 5.046783592783e-1 1.702520941067e-1 4.985742439245e-1 4.830357433737e-2 3.374135680845e-2 1.995918336344e-3 3.184791926367e-2 4.631135289391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001182588702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762938180731e-1 5.192877820483e-1 4.521617988572e-1 7.573840165196e-1 4.460871596731e-1 4.948045574969e-1 1.816968536609e-1 5.060410395923e-1 4.620801285399e-2 3.570057496704e-2 3.239161097714e-3 3.422051128445e-2 4.805730257744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002971315108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820557742456e-1 5.157776220940e-1 4.462698298710e-1 7.594112123416e-1 4.521308753405e-1 4.988133354286e-1 1.766662804457e-1 5.046966738666e-1 4.653153090826e-2 3.373547551324e-2 2.731205580549e-3 3.628385202411e-2 4.786764744818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993993357519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751032171046e-1 5.201656367186e-1 4.414436381957e-1 7.497673313383e-1 4.385236642461e-1 5.109771996818e-1 1.813797548382e-1 5.086596620171e-1 4.847457832235e-2 3.448764784854e-2 2.467089699334e-3 3.579609545013e-2 4.674784205842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016011725055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956489542991e-1 5.085906201088e-1 4.388710265147e-1 7.564184514720e-1 4.740683410499e-1 5.132830064269e-1 1.879482270323e-1 4.789620015503e-1 4.796752565058e-2 3.432218834536e-2 5.918726650505e-3 2.686133003969e-2 4.715132591506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985023204574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874736585265e-1 5.872023570357e-1 3.861204605468e-1 5.807125044254e-1 3.959936287987e-1 5.486337874238e-1 2.980401762022e-1 5.176497208966e-1 5.084245311034e-2 6.128501469134e-2 6.202248166843e-2 5.522004495110e-2 5.382691629680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018014163880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899687535522e-1 5.111929399612e-1 4.757266103985e-1 7.558919906927e-1 4.461892743775e-1 4.703817849228e-1 1.884602061766e-1 5.152619481496e-1 4.586013936885e-2 2.534383959178e-2 6.537554620890e-3 3.879530717406e-2 4.840381489318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014382715410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897450850296e-1 5.130792781708e-1 4.725975964559e-1 7.624142469545e-1 4.345586480982e-1 4.740846457199e-1 1.760154368785e-1 5.263757365731e-1 4.657997176746e-2 2.591870685850e-2 4.467164470181e-3 3.916779941119e-2 4.937839902271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979301098233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904834879066e-1 5.874990767804e-1 3.830855963902e-1 5.804331899468e-1 3.895046389982e-1 5.506165742057e-1 2.934311214926e-1 5.231730572313e-1 5.076955583093e-2 5.989677993832e-2 6.375773613124e-2 5.352266280805e-2 5.312762057287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015294881316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951416654941e-1 5.078666645115e-1 4.403476635818e-1 7.580245856288e-1 4.733281551697e-1 5.113927788770e-1 1.886087723272e-1 4.797356773498e-1 4.717499125851e-2 3.380229960053e-2 6.078535572710e-3 2.668532221716e-2 4.710776972769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011808386258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912369624041e-1 5.092430525485e-1 4.566738798366e-1 7.600393764071e-1 4.494358518352e-1 5.039474465281e-1 1.857572267584e-1 4.930791552217e-1 4.892202163496e-2 3.173391552605e-2 6.275901726780e-3 2.923681315144e-2 4.622678267910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995460147450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762441071066e-1 5.200199693572e-1 4.366143240704e-1 7.534567219089e-1 4.529734544944e-1 5.072199423465e-1 1.764522283842e-1 5.072396894994e-1 4.612190131409e-2 3.381318722006e-2 2.333348815469e-3 3.391712332822e-2 4.905414960498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995889204066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767627049695e-1 5.189553047732e-1 4.368932855707e-1 7.574309857574e-1 4.558949065834e-1 5.070052250157e-1 1.762843444916e-1 5.027299983808e-1 4.594178663712e-2 3.384017929202e-2 2.730523395540e-3 3.282996844507e-2 4.858999075386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016010269564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977372950653e-1 5.086889150590e-1 4.630423295241e-1 7.547070087505e-1 4.510042188519e-1 5.090334179944e-1 1.811708353074e-1 4.872612985774e-1 5.002013667225e-2 3.473189325280e-2 4.830990898931e-3 2.808632958404e-2 4.569560002572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035390165555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089715934510e-1 5.055507958364e-1 4.675399562316e-1 7.610904550634e-1 4.921723351802e-1 5.005233548392e-1 1.808666412626e-1 4.572183505982e-1 4.922793614636e-2 3.007479890428e-2 1.134826119674e-2 2.481992494900e-2 4.598576189640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976806605818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900613919524e-1 5.887531431970e-1 3.931824285928e-1 5.651729033160e-1 3.992820333664e-1 5.184951277058e-1 2.876854445582e-1 5.555220202634e-1 5.256334170464e-2 4.994075918528e-2 6.500754347785e-2 6.249619514253e-2 4.864427335560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995579188505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962730726756e-1 5.849576503675e-1 3.903834704319e-1 5.892543608328e-1 4.010354379470e-1 5.106388724238e-1 2.923741248860e-1 5.460233730423e-1 5.751412458931e-2 5.980554836754e-2 5.752271003776e-2 6.113683839578e-2 4.865960450803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024268392982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012093382629e-1 5.065630226735e-1 4.641352579993e-1 7.556621474486e-1 4.587564438933e-1 5.032585324056e-1 1.815682181619e-1 4.881349739515e-1 4.958890175065e-2 3.404790766657e-2 4.558680801763e-3 2.966309547544e-2 4.712187249104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988858306139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974143114505e-1 5.820534508738e-1 3.977553396996e-1 5.975588359687e-1 3.799508409181e-1 5.378050857463e-1 2.937408391064e-1 5.232251302180e-1 5.229828619101e-2 5.681734925912e-2 5.631926912937e-2 5.921587876535e-2 5.470368881254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975452999504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853805796330e-1 5.911854463999e-1 3.851921975104e-1 5.508138318833e-1 4.140487093250e-1 5.465067811390e-1 3.033897853949e-1 5.151596127252e-1 4.697326448449e-2 6.302346092830e-2 6.897222131706e-2 5.161395369240e-2 5.319315507078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021176897926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005800136560e-1 5.049208574918e-1 4.696183263238e-1 7.635141010684e-1 4.526137622166e-1 4.743292265768e-1 1.830966349795e-1 5.096963269627e-1 4.604197600588e-2 2.628805977159e-2 6.006862608146e-3 3.551254247009e-2 4.895820779461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993740564099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773051246337e-1 5.183197920169e-1 4.555167338226e-1 7.527554842694e-1 4.422273867706e-1 4.949757789571e-1 1.814977269054e-1 5.061075349218e-1 4.763789830003e-2 3.085204482181e-2 3.576802292453e-3 3.637108582453e-2 4.659717056239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977776126021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872070662965e-1 5.905918495677e-1 3.838993874915e-1 5.648142796419e-1 4.147633935945e-1 5.483072710747e-1 2.909576868528e-1 5.182604929852e-1 4.721115548320e-2 6.135962633696e-2 6.592532846147e-2 5.054988461047e-2 5.392870362429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995792294350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014467097324e-1 5.805409604232e-1 4.015064795723e-1 5.935448584400e-1 3.926106268233e-1 5.332376772298e-1 2.945647987269e-1 5.168937736163e-1 5.141332567262e-2 5.771928640287e-2 5.937955316803e-2 5.869189273280e-2 5.424235180959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018899597326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002742639811e-1 5.046088799189e-1 4.945199514918e-1 7.505126645188e-1 4.489651151015e-1 4.502063984758e-1 1.939817992567e-1 5.150170433622e-1 4.513608536695e-2 2.426754247296e-2 8.211720368716e-3 3.571136501735e-2 4.748676799273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995482816997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843442198020e-1 5.160173283816e-1 4.501108650021e-1 7.533630798762e-1 4.480787036562e-1 4.965073361297e-1 1.788490480708e-1 5.050101974930e-1 4.695488427905e-2 3.196502985717e-2 3.504612376170e-3 3.366698386046e-2 4.711052821310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976176919255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838923350826e-1 5.916621661937e-1 3.973109127356e-1 5.623075012662e-1 3.944833257582e-1 5.419395829930e-1 2.981683612890e-1 5.267241855569e-1 4.811450337482e-2 5.900500137565e-2 6.679741662350e-2 5.324525740377e-2 5.252636960237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028028562317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027915577292e-1 5.085472111965e-1 4.400762900436e-1 7.640099328828e-1 5.072948810260e-1 5.151877942585e-1 1.784700081045e-1 4.516456011914e-1 4.850126881359e-2 3.133360459395e-2 1.051253670368e-2 2.363050619893e-2 4.602736957450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994486337213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780826756160e-1 5.175073282480e-1 4.557168127987e-1 7.442597772711e-1 4.395157085401e-1 5.050359287900e-1 1.885815366919e-1 4.992772364772e-1 4.962511252767e-2 3.541346764456e-2 3.509415581519e-3 3.265645683416e-2 4.530488019215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990812114124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771274956452e-1 5.194421896701e-1 4.492491136530e-1 7.517317780878e-1 4.443217178386e-1 5.023054491123e-1 1.783012009133e-1 5.046314037384e-1 4.762375531241e-2 3.315158309126e-2 3.250822323939e-3 3.318824750497e-2 4.648735723230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034240312171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.172851357607e-1 4.974895755801e-1 4.665479596659e-1 7.534215784179e-1 4.809009072698e-1 4.956414722756e-1 1.964107891367e-1 4.666097500194e-1 4.836853523829e-2 2.771822702578e-2 1.176928130921e-2 2.703909642025e-2 4.503800405147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984620455401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.809751775613e-1 5.894154248463e-1 3.940377429989e-1 5.804003073866e-1 3.924307302286e-1 5.382914008545e-1 3.044458220401e-1 5.161114354805e-1 5.072467182099e-2 6.178171824229e-2 6.049548283723e-2 5.955102732714e-2 5.595951377688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021033283014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025812939034e-1 5.045024594119e-1 4.766563697657e-1 7.527035284969e-1 4.549254249331e-1 4.674557002792e-1 1.903184115633e-1 5.093996568933e-1 4.573260226117e-2 2.590698107031e-2 6.872304351221e-3 3.555958936976e-2 4.841896071438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018905367091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977937710734e-1 5.058872664428e-1 4.690996569271e-1 7.553769075271e-1 4.501644523432e-1 4.901662993469e-1 1.938878293731e-1 4.942615827621e-1 4.798760597874e-2 3.047947918398e-2 6.771822602551e-3 3.117201720024e-2 4.585667632970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011725668369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898679947475e-1 5.104046167984e-1 4.581316558774e-1 7.531300239450e-1 4.482711519974e-1 4.976222628770e-1 1.948567071571e-1 4.958270956538e-1 4.806828912969e-2 3.107679891798e-2 7.007064763391e-3 3.116481152244e-2 4.629719498154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992325640321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946688530065e-1 5.819309819024e-1 3.926424427205e-1 5.909904430556e-1 3.959946415291e-1 4.837808388186e-1 2.975078382848e-1 5.665516784209e-1 5.455081290214e-2 5.214790419950e-2 6.418810379021e-2 6.556339952390e-2 5.180770216662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994795861547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.036839275285e-1 5.782803523305e-1 4.005923992469e-1 5.919132616927e-1 4.040163782281e-1 4.770402506442e-1 2.982876277207e-1 5.559459418945e-1 5.462116076048e-2 5.165459955939e-2 6.387016214900e-2 6.444517905435e-2 5.044462073782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008770512582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906938968924e-1 5.109834237638e-1 4.569335733492e-1 7.518740251950e-1 4.448547309628e-1 4.998874288654e-1 1.935457510016e-1 4.956660857256e-1 4.858087645199e-2 3.241197373024e-2 6.328558147816e-3 3.085629002171e-2 4.615389847436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016297277653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902469952818e-1 5.114400541667e-1 4.658455869671e-1 7.593233229299e-1 4.423032850814e-1 4.801946633861e-1 1.832135655436e-1 5.213720314794e-1 4.637644743132e-2 2.630386897892e-2 4.805653492607e-3 3.591135882738e-2 4.896044408696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998712334152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752690671531e-1 5.206054908265e-1 4.332718390557e-1 7.557789844310e-1 4.466943843674e-1 5.111330167772e-1 1.793616814759e-1 5.087098238445e-1 4.718425070015e-2 3.415352149234e-2 2.364983834944e-3 3.553656382905e-2 4.864872636452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994744315201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761424585065e-1 5.202266182437e-1 4.454162650653e-1 7.521849776336e-1 4.424260716231e-1 5.010133819805e-1 1.805270755987e-1 5.095702560996e-1 4.667562677975e-2 3.371432620495e-2 3.268004111624e-3 3.508208614483e-2 4.849716720922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015466394198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953301714479e-1 5.084040857502e-1 4.637253067231e-1 7.613480952214e-1 4.446852649360e-1 4.817291252077e-1 1.807424745588e-1 5.178881614738e-1 4.618718161176e-2 2.641439036595e-2 4.651861704544e-3 3.555585098716e-2 4.880442421002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995229045033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737538179727e-1 5.214217032788e-1 4.444903348884e-1 7.516233857710e-1 4.419207264909e-1 5.102425108737e-1 1.787307269953e-1 5.075418981460e-1 4.839995002705e-2 3.432101587898e-2 2.249267992636e-3 3.347967626331e-2 4.705403045409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992802561381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754591891449e-1 5.201903433389e-1 4.450175626965e-1 7.518023357236e-1 4.369018953183e-1 5.042248012803e-1 1.787221967970e-1 5.153134015525e-1 4.760096846315e-2 3.323672722786e-2 2.454953320905e-3 3.424067719756e-2 4.763750931987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997296914039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781409534454e-1 5.178475043547e-1 4.463319402928e-1 7.621884465049e-1 4.428976761136e-1 5.032961277455e-1 1.740994948288e-1 5.080195306646e-1 4.702502165881e-2 3.308204475994e-2 1.964384910776e-3 3.488382187319e-2 4.751996688583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997511156373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799634289884e-1 5.176865407435e-1 4.435375487027e-1 7.615852927811e-1 4.440269449266e-1 5.074539850719e-1 1.716599944309e-1 5.080438572727e-1 4.693976906348e-2 3.289740130109e-2 1.640811418315e-3 3.431638269602e-2 4.775919897613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020363296376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970137530010e-1 5.072150862453e-1 4.662198735281e-1 7.625099374407e-1 4.509555036021e-1 5.027848658859e-1 1.802567606849e-1 4.888514901142e-1 4.995477547694e-2 3.481219785772e-2 5.081184847382e-3 2.879175119670e-2 4.591611649518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993041329400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.738838304133e-1 5.200824299305e-1 4.360826994806e-1 7.519056774361e-1 4.514105702114e-1 5.119750352742e-1 1.818444661008e-1 5.005546796457e-1 4.723929460255e-2 3.565213299299e-2 2.896001139356e-3 3.200858026630e-2 4.750593190607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017398054440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980715554012e-1 5.063901835871e-1 4.543010372568e-1 7.496685975064e-1 4.792758521323e-1 5.065017836926e-1 1.920359567961e-1 4.698411935811e-1 4.752719885316e-2 3.240320826539e-2 7.284786669646e-3 2.812607877566e-2 4.597062192231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996303335597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032775427102e-1 5.793646086261e-1 3.955982069736e-1 6.048113374701e-1 3.938271009736e-1 5.077678762309e-1 2.906807119364e-1 5.407971602927e-1 5.877591121739e-2 6.207977405835e-2 5.492110459456e-2 5.511019091359e-2 4.929180959955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018330106822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913674919160e-1 5.126161134969e-1 4.676495008880e-1 7.506014906788e-1 4.669843531646e-1 4.975776137739e-1 1.885293918477e-1 4.804445109588e-1 4.819107826846e-2 3.352355606961e-2 7.159615302262e-3 2.709657606593e-2 4.658881439105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979884122635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903202183065e-1 5.884041481805e-1 4.144597662273e-1 5.598133886091e-1 3.898814127161e-1 5.064818354328e-1 2.956694372007e-1 5.552438563180e-1 5.234232292665e-2 4.893971675783e-2 6.764432879950e-2 6.413964571423e-2 4.654404544575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994210622991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000444488998e-1 5.810733088479e-1 3.956863451435e-1 6.010150852219e-1 3.920446492127e-1 5.124414738124e-1 2.900555381957e-1 5.419723737146e-1 5.838788876160e-2 6.161760427780e-2 5.560727925089e-2 5.527842757012e-2 4.898620008243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017089036654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983637685855e-1 5.056814704013e-1 4.558871529715e-1 7.509410292304e-1 4.830204547925e-1 5.054235882842e-1 1.920833196637e-1 4.649091640291e-1 4.742673998046e-2 3.290505917442e-2 7.746294580432e-3 2.730039240144e-2 4.540060255899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994045122508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822195535761e-1 5.169411395696e-1 4.496124910572e-1 7.592461774874e-1 4.431618425534e-1 5.015684750819e-1 1.730215942652e-1 5.073631267412e-1 4.727008411693e-2 3.167831426391e-2 2.311568968015e-3 3.241521149668e-2 4.723554333082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991623961791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771331149458e-1 5.190354303939e-1 4.374341013712e-1 7.503259375147e-1 4.483555633691e-1 5.078482077262e-1 1.820300294508e-1 5.054153394521e-1 4.606136727765e-2 3.298426817201e-2 2.992935624805e-3 3.326872795259e-2 4.873893853964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995086890131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800713574668e-1 5.185216027660e-1 4.405410009827e-1 7.505916130242e-1 4.544704215393e-1 5.051462080919e-1 1.795110919279e-1 5.022116134310e-1 4.576824637832e-2 3.330352909350e-2 3.442027844306e-3 3.290387540334e-2 4.860430218190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994365121748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767981684551e-1 5.191494630095e-1 4.489065084725e-1 7.544798044446e-1 4.394309639016e-1 5.075201361464e-1 1.774826113946e-1 5.057663662298e-1 4.826407785808e-2 3.366683727596e-2 2.628056011209e-3 3.347867268269e-2 4.679345586609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994094111796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830464008320e-1 5.164220434385e-1 4.483443662684e-1 7.608380027668e-1 4.458246007200e-1 4.993827876393e-1 1.718407038013e-1 5.069146751448e-1 4.658800162270e-2 3.244257839051e-2 2.111659719032e-3 3.257988100250e-2 4.775841044969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995905095875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816239380429e-1 5.170621098364e-1 4.448528158821e-1 7.606346731008e-1 4.483380070626e-1 5.067515534141e-1 1.722524341248e-1 5.035092924597e-1 4.736466176879e-2 3.223481806346e-2 1.745505117529e-3 3.224649429391e-2 4.728879270793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994974199243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799381423335e-1 5.173977252505e-1 4.492345273404e-1 7.555408105718e-1 4.475245927189e-1 5.021506862546e-1 1.785254492207e-1 5.013226036691e-1 4.764777811069e-2 3.254695802228e-2 2.917173794205e-3 3.361602210290e-2 4.661172985310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019619747205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000318934844e-1 5.061705452042e-1 4.797003474418e-1 7.528768497409e-1 4.495243649715e-1 4.662668029371e-1 1.877764375864e-1 5.149039071424e-1 4.552608391474e-2 2.517993358323e-2 6.416896647144e-3 3.656683131859e-2 4.867885323232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996684847962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773045689238e-1 5.191957929243e-1 4.433052110470e-1 7.549293577924e-1 4.480197657776e-1 5.073642397795e-1 1.783440267652e-1 5.033374327457e-1 4.828764663022e-2 3.369399019210e-2 2.534168811655e-3 3.369822698501e-2 4.667041958747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995125564627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813964131403e-1 5.168875533071e-1 4.507487662885e-1 7.577177076869e-1 4.429958951932e-1 5.009063095966e-1 1.766685058996e-1 5.040428094808e-1 4.781594340532e-2 3.334234206538e-2 2.835531774030e-3 3.314300172448e-2 4.662478506512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019136497904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006773932789e-1 5.061652946831e-1 4.533968304096e-1 7.552128723483e-1 4.794791160848e-1 4.992107429905e-1 1.863276655447e-1 4.769894487476e-1 4.701448694360e-2 3.282719931462e-2 6.388092625475e-3 2.854006501743e-2 4.690728991510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992539706685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944265251766e-1 5.852905440969e-1 3.889151458114e-1 5.908026048504e-1 4.068762911714e-1 5.384657006944e-1 2.917595092035e-1 5.127445643276e-1 4.964282445585e-2 6.316781454171e-2 5.740613039804e-2 5.691884319278e-2 5.612320876408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997308485818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753333989533e-1 5.201678190732e-1 4.493417865931e-1 7.582621638767e-1 4.429331808889e-1 4.991984572756e-1 1.794982737285e-1 5.061051991127e-1 4.766206411322e-2 3.419681090054e-2 2.266456713396e-3 3.511344873308e-2 4.722942585628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008507619499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875580843665e-1 5.143961652303e-1 4.747789910088e-1 7.531180539260e-1 4.428025476003e-1 4.676988362982e-1 1.855303478070e-1 5.209972923056e-1 4.574967951779e-2 2.497505317930e-2 6.460813142188e-3 3.557595207550e-2 4.886580304107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972539871622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924312757086e-1 5.888323026737e-1 3.979754999117e-1 5.705354702013e-1 3.861390020032e-1 5.456842702597e-1 2.852721932557e-1 5.278109022419e-1 5.013702736489e-2 5.567961140275e-2 6.472976808123e-2 5.678321881000e-2 5.052932970776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037929597629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148386905269e-1 4.979358636216e-1 4.731787617149e-1 7.715801266427e-1 4.709218254473e-1 4.711326487242e-1 1.820409739892e-1 4.959306690524e-1 4.638497887004e-2 2.673362494581e-2 9.247107107624e-3 2.953441498586e-2 4.846991200016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022044265303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922829361020e-1 5.104695531406e-1 4.473306834526e-1 7.699185215324e-1 4.703653313289e-1 5.017956732038e-1 1.759125801824e-1 4.878123717948e-1 4.740008014610e-2 3.681257706726e-2 4.882304276297e-3 2.906935220198e-2 4.799230087408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005602847526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827104316241e-1 5.142679228811e-1 4.432632972746e-1 7.719215252975e-1 4.526519906146e-1 5.015883227921e-1 1.729745011674e-1 5.002237924280e-1 4.652455433108e-2 3.430811693404e-2 1.705606469172e-3 3.575370828333e-2 4.770907742872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999963072119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783527558346e-1 5.172274651133e-1 4.472784763408e-1 7.517414782243e-1 4.526288108217e-1 4.988923076817e-1 1.837512870095e-1 5.018260594832e-1 4.676632112869e-2 3.499248996951e-2 2.995654754805e-3 3.595657661416e-2 4.755338914245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992911062871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776487390844e-1 5.195652818128e-1 4.463691638163e-1 7.510376814862e-1 4.417684396904e-1 5.089612887860e-1 1.793123826589e-1 5.023708567826e-1 4.909336324989e-2 3.374986877168e-2 2.449595264939e-3 3.439153532175e-2 4.619286614552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988459717640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879146023140e-1 5.870494973766e-1 3.846207686818e-1 5.933475765929e-1 3.884165100368e-1 5.477145384701e-1 2.906086867504e-1 5.235005450806e-1 5.071247364009e-2 6.207979137066e-2 5.978252303482e-2 5.741355841721e-2 5.529864587368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978750778074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935303665114e-1 5.865274631812e-1 3.896657426172e-1 5.788827651093e-1 3.937660425250e-1 5.483997312652e-1 2.881195426330e-1 5.213138345235e-1 5.026656491923e-2 5.841124214714e-2 6.357957770953e-2 5.466608523972e-2 5.162181969311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014398027014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910543517075e-1 5.119869383851e-1 4.706042484282e-1 7.618751716152e-1 4.443379600598e-1 4.720048225635e-1 1.808981645501e-1 5.202216103961e-1 4.628729384273e-2 2.564480612039e-2 5.274128287345e-3 3.524371804843e-2 4.896481300946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996448386794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780261728806e-1 5.184051328937e-1 4.471945737699e-1 7.537975003100e-1 4.452456885769e-1 5.055354754402e-1 1.786779195563e-1 5.051944434085e-1 4.791613490709e-2 3.331948682854e-2 2.458633140890e-3 3.397534490302e-2 4.670188017785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997790962903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778228680402e-1 5.187576729765e-1 4.409686191749e-1 7.581235518474e-1 4.435970179038e-1 5.083755281172e-1 1.764709436367e-1 5.098026751127e-1 4.714992434624e-2 3.301665203363e-2 1.864522174963e-3 3.360746131790e-2 4.823352622073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012127126046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907418273953e-1 5.112168170557e-1 4.412441695994e-1 7.543255724364e-1 4.701288587424e-1 5.138711485450e-1 1.843095827203e-1 4.850531764075e-1 4.793256535124e-2 3.346140882795e-2 5.153571308443e-3 2.769788512830e-2 4.699054252845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995088283692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775960699537e-1 5.191352122703e-1 4.487727147377e-1 7.539699188777e-1 4.397994336323e-1 5.085868998656e-1 1.772480051785e-1 5.052625037430e-1 4.861283172536e-2 3.375700168888e-2 2.565762880331e-3 3.333082657942e-2 4.645110255872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993852365986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800606950212e-1 5.183716474093e-1 4.396263321666e-1 7.506008852499e-1 4.510989104563e-1 5.055776080027e-1 1.793415283074e-1 5.051491989049e-1 4.581739859013e-2 3.327240217225e-2 3.141712589068e-3 3.297277424216e-2 4.882127287402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979072656020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916117478395e-1 5.866325945026e-1 4.235682217442e-1 5.590907268056e-1 3.885210811141e-1 4.972912671522e-1 2.956716451527e-1 5.582049648493e-1 5.142781063608e-2 4.667573563487e-2 6.946440760894e-2 6.384885955410e-2 4.706359342630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016896757679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928808114379e-1 5.110493264004e-1 4.617422930402e-1 7.514921192164e-1 4.643913387031e-1 5.017680863188e-1 1.875186100668e-1 4.841552950637e-1 4.767311559605e-2 3.221360520844e-2 7.011708949471e-3 2.831209092321e-2 4.668835675410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997758701135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759159423905e-1 5.196658781717e-1 4.450063165717e-1 7.593695631197e-1 4.431481805642e-1 5.066420723157e-1 1.753855390712e-1 5.083404668686e-1 4.767029366563e-2 3.465620154925e-2 1.725081691074e-3 3.266089940902e-2 4.757226574667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001922506369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808119656076e-1 5.157684974302e-1 4.499919904584e-1 7.647773606668e-1 4.434424905434e-1 5.040015294268e-1 1.758066354626e-1 5.027357864611e-1 4.816802697892e-2 3.524180504424e-2 2.204983313765e-3 3.275434946288e-2 4.621708551237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996005380389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764272821312e-1 5.189496388202e-1 4.385722111051e-1 7.538471383998e-1 4.505036676152e-1 5.114346109063e-1 1.799023245579e-1 5.002654817160e-1 4.767108575371e-2 3.589687681911e-2 2.739172773816e-3 3.269348605754e-2 4.710240373281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018443946407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958340594310e-1 5.070143875347e-1 4.647447279958e-1 7.667768470530e-1 4.487058067860e-1 5.029662173054e-1 1.796717287351e-1 4.893445672681e-1 4.951624273640e-2 3.343623664257e-2 5.622056952042e-3 2.921733918219e-2 4.559372878494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002411818671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829273092817e-1 5.160325514393e-1 4.520497071828e-1 7.623132132968e-1 4.406933368929e-1 5.072169048221e-1 1.727178471954e-1 5.024753430472e-1 4.940309946193e-2 3.657293936894e-2 1.838749461368e-3 3.280627167375e-2 4.536454554711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997736704671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758423068755e-1 5.196734047686e-1 4.449006216660e-1 7.594910294120e-1 4.473041362169e-1 5.040930464398e-1 1.742129690050e-1 5.068904272464e-1 4.719714329216e-2 3.593702851966e-2 1.850740166367e-3 3.265460153531e-2 4.768924952696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014387102290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904967175785e-1 5.114192510836e-1 4.426187311499e-1 7.521968567126e-1 4.743826518964e-1 5.122475608717e-1 1.865015943502e-1 4.820420348526e-1 4.785756204847e-2 3.386087659130e-2 6.098774275404e-3 2.753044014964e-2 4.713405073021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998447007244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794362915235e-1 5.176832339526e-1 4.398469045249e-1 7.597618718544e-1 4.451054345493e-1 5.081157921004e-1 1.756684560828e-1 5.085682020937e-1 4.681552959084e-2 3.366947401550e-2 1.834087981371e-3 3.365958682762e-2 4.828214214709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998067301116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797025303535e-1 5.173085666492e-1 4.415228930972e-1 7.611878013190e-1 4.474859482178e-1 5.068164945682e-1 1.735279055203e-1 5.071944388919e-1 4.702465591980e-2 3.352557446320e-2 1.764200966463e-3 3.326279766498e-2 4.774349348415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998585905014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798202669138e-1 5.174683060550e-1 4.427235585817e-1 7.581489263975e-1 4.419833301131e-1 5.077997975832e-1 1.769876158299e-1 5.095653967814e-1 4.788874586775e-2 3.265283776810e-2 2.015264451595e-3 3.428414461190e-2 4.724771405933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987880957351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896677079425e-1 5.864868609243e-1 4.011503628857e-1 5.893383220752e-1 3.848839855974e-1 5.377113268300e-1 2.926015842127e-1 5.231344151275e-1 5.112634932210e-2 5.902143875305e-2 5.880112014882e-2 6.005191174919e-2 5.390557178240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974571259749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891352721175e-1 5.877844599743e-1 3.808081781794e-1 5.748915018249e-1 4.001501677184e-1 5.522336467689e-1 2.888537407179e-1 5.232654258310e-1 4.832867750480e-2 6.094235284387e-2 6.428177086046e-2 5.118283261014e-2 5.271323279705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016718025417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928105023508e-1 5.093109458991e-1 4.632349119212e-1 7.657013282198e-1 4.480400136888e-1 4.802609104332e-1 1.789145559661e-1 5.172116753736e-1 4.660262709955e-2 2.661475057416e-2 4.519298184606e-3 3.438252624603e-2 4.911397945982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995302382434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755655555093e-1 5.198309754962e-1 4.499346703794e-1 7.537680499429e-1 4.425206915106e-1 5.004558652488e-1 1.782381480711e-1 5.084030576866e-1 4.751719175547e-2 3.503244354946e-2 2.324283666243e-3 3.457555265525e-2 4.713589696219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022496578143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998037897540e-1 5.061018404716e-1 4.592137784616e-1 7.654021483179e-1 4.554361911422e-1 4.826680471078e-1 1.764651320515e-1 5.131536010722e-1 4.634702611682e-2 2.721331690673e-2 3.428735724084e-3 3.702873849829e-2 5.023423251865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015632368635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974218397202e-1 5.080590365780e-1 4.413772821267e-1 7.626262435685e-1 4.681477092658e-1 5.118256828845e-1 1.777051912222e-1 4.859823368772e-1 4.862259189917e-2 3.343992049316e-2 3.913417352735e-3 2.939090000121e-2 4.712021664506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997615664425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788878414321e-1 5.177031979997e-1 4.496427596270e-1 7.615652968778e-1 4.395055105992e-1 5.052729925752e-1 1.762046709606e-1 5.049534768414e-1 4.843272978845e-2 3.405229038147e-2 2.318975747183e-3 3.287782282428e-2 4.619809877083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998604181905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798098682947e-1 5.175075411644e-1 4.418942854221e-1 7.637335156611e-1 4.501441447096e-1 5.038783297784e-1 1.717930229401e-1 5.062681917963e-1 4.667112550323e-2 3.452045183862e-2 1.757861721794e-3 3.254120441902e-2 4.808463865577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986583428245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845253642209e-1 5.874263918517e-1 4.012423874170e-1 5.861730841362e-1 3.850848895953e-1 5.361099857971e-1 2.994797810535e-1 5.206251375970e-1 5.161292252765e-2 6.020392976342e-2 6.000380993198e-2 5.996752047486e-2 5.412822387828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013588545657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956057737074e-1 5.085382068065e-1 4.492247718659e-1 7.541545296518e-1 4.666783420953e-1 5.038854215835e-1 1.839634219038e-1 4.889425509458e-1 4.737139664915e-2 3.267925140410e-2 5.216655158743e-3 2.969753860141e-2 4.763068528394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992534755210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771464457957e-1 5.196062865572e-1 4.421315219342e-1 7.533370550923e-1 4.453105337885e-1 5.079945898076e-1 1.786308941919e-1 5.051361144480e-1 4.794655969905e-2 3.312004674030e-2 2.659571074611e-3 3.267175224415e-2 4.684338383660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992817127973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763907343008e-1 5.189242378896e-1 4.493228567302e-1 7.536089533553e-1 4.372411550565e-1 5.021234161151e-1 1.803792972268e-1 5.116332818903e-1 4.785968676407e-2 3.233649312000e-2 2.745492174628e-3 3.339627921943e-2 4.685524413055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016605371091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955460076333e-1 5.085149781686e-1 4.450937167054e-1 7.523364158258e-1 4.774557260508e-1 5.089150509131e-1 1.883015313087e-1 4.788223751394e-1 4.733905990517e-2 3.357190980785e-2 6.714613423830e-3 2.696755677022e-2 4.702642943867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977840539391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889502762029e-1 5.866254673793e-1 3.835792116440e-1 5.716312461764e-1 4.074491561878e-1 5.481203789829e-1 2.965653335616e-1 5.155449187020e-1 4.848340230930e-2 6.115653181370e-2 6.594394181926e-2 5.189387962601e-2 5.189679498566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015160711472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929963935809e-1 5.101266042120e-1 4.652083470289e-1 7.582685973310e-1 4.457125850739e-1 4.803177019588e-1 1.805181611328e-1 5.197971941348e-1 4.653259856052e-2 2.631481084848e-2 4.881954406068e-3 3.560662111287e-2 4.887914209086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997472290035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787873095871e-1 5.184901262732e-1 4.440226371134e-1 7.566093337267e-1 4.417773942500e-1 5.066166991965e-1 1.788425173335e-1 5.060114699346e-1 4.819080942179e-2 3.349288915802e-2 2.565113555358e-3 3.495876428325e-2 4.710722620143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994573490135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775807583026e-1 5.189941963547e-1 4.441433348294e-1 7.588530097021e-1 4.444695421819e-1 5.088374048436e-1 1.734619991972e-1 5.065541624997e-1 4.765191807480e-2 3.238059455324e-2 1.822182000903e-3 3.265103718045e-2 4.717335041442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998422787391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798626674667e-1 5.173005705179e-1 4.460237533387e-1 7.575995718803e-1 4.438664062147e-1 5.035733268709e-1 1.783995418332e-1 5.078439497137e-1 4.692376870810e-2 3.292640781455e-2 2.508757867742e-3 3.369546601613e-2 4.789859914813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999871584277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802882223082e-1 5.167874099528e-1 4.533403130784e-1 7.560769082246e-1 4.426711372383e-1 4.974813613580e-1 1.792585410996e-1 5.082097088991e-1 4.739550491057e-2 3.294357836153e-2 3.139885412732e-3 3.511507186038e-2 4.716394157266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018652472337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954269707379e-1 5.080214626691e-1 4.798232556535e-1 7.538847892710e-1 4.463745963931e-1 4.660938567272e-1 1.872859862479e-1 5.197075992625e-1 4.546733718866e-2 2.536807437779e-2 6.402938572470e-3 3.617965813242e-2 4.861594710308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994349448360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790265993135e-1 5.186556467376e-1 4.393090359593e-1 7.503646303839e-1 4.476366092905e-1 5.060191604423e-1 1.796824630029e-1 5.082918546048e-1 4.624586029389e-2 3.300261637139e-2 2.825996985036e-3 3.427823527764e-2 4.901073969720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994603424804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792174515999e-1 5.182104976023e-1 4.461799740161e-1 7.589947779050e-1 4.411513387231e-1 5.076269498337e-1 1.725459902792e-1 5.085901760582e-1 4.791992042742e-2 3.241339733589e-2 1.886409725391e-3 3.294980628146e-2 4.691673501663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998318823634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808146113594e-1 5.164322089995e-1 4.515254931859e-1 7.594755732583e-1 4.448599213325e-1 5.019033802901e-1 1.763486149995e-1 5.033057998182e-1 4.788523929387e-2 3.238281866336e-2 2.571734992762e-3 3.437408038978e-2 4.643934705125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997676958652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815155307674e-1 5.168527946279e-1 4.439636074436e-1 7.608268704149e-1 4.452919998055e-1 5.052352724472e-1 1.742799530590e-1 5.073046426832e-1 4.732089515813e-2 3.226121652782e-2 2.467917751997e-3 3.301013328777e-2 4.734612467796e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995783791855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211405808392e0 4.027550658794e-1 1.172462475647e0 1.137192960534e0 1.874355040767e0 1.433805225231e-1 7.604512417820e-2 -6.960611839407e-2 5.201153354100e-3 1.690809855700e-2 1.254695202231e-2 9.600919107497e-3 3.535789286351e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991406035379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210666191939e0 4.028794621604e-1 1.694220349714e0 1.130836114149e0 1.356037170499e0 -1.425620254414e-2 7.405001887983e-2 8.968192966780e-2 3.919073881914e-3 1.127854634368e-2 1.257429207064e-2 1.482601258950e-2 4.693076028824e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979093708751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194200488576e0 4.123024853997e-1 1.691405887066e0 1.127760999516e0 1.341036551038e0 -9.503297800361e-3 7.672870787063e-2 9.724933017451e-2 3.891957721330e-3 1.147542187745e-2 1.290101695745e-2 1.505234494676e-2 4.591815407767e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997168926854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214782381767e0 4.008327262441e-1 1.174083034486e0 1.140128600182e0 1.872964002449e0 1.398722399179e-1 7.625908464959e-2 -6.938053461791e-2 5.199147503180e-3 1.705542182099e-2 1.225423427713e-2 9.664615544757e-3 3.453972629862e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998037152207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229822180464e0 3.926567251314e-1 1.691334276264e0 1.140759684929e0 1.354655050613e0 -1.516087377193e-2 7.281351036246e-2 8.446968313384e-2 3.982377698985e-3 1.106332712809e-2 1.237664036576e-2 1.453878887771e-2 4.725781011423e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986713720095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204531992741e0 4.058269594995e-1 1.694629985966e0 1.127092631506e0 1.344203540586e0 -1.126626160561e-2 7.693651219039e-2 9.664276328634e-2 4.213480239914e-3 1.123943979582e-2 1.293715714514e-2 1.485083323065e-2 4.874685514432e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994523431953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226823207797e0 3.949650388560e-1 1.171262869412e0 1.138757213605e0 1.869976687208e0 1.394641947219e-1 7.427166156003e-2 -6.779272631234e-2 4.879926784904e-3 1.661976411838e-2 1.252460997945e-2 9.162393543286e-3 3.608590680048e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994863729111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220923942465e0 3.994166962422e-1 1.659703002160e0 1.125465060552e0 1.395228226069e0 -5.594114053384e-3 7.591768769275e-2 7.589858438193e-2 3.755103121297e-3 1.146344675923e-2 1.235935605869e-2 1.548185082786e-2 4.844886833900e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952934971971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.162497564544e0 4.299838111484e-1 1.130749476243e0 1.110002203846e0 1.840748401324e0 1.859936600532e-1 8.780803428052e-2 -4.624149274976e-2 5.370021322699e-3 1.739492538900e-2 1.490023225302e-2 9.585018267024e-3 4.143116049015e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989389545932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213358408320e0 4.032260017628e-1 1.667599375290e0 1.120399270877e0 1.381208748158e0 -6.223098555208e-3 7.940880206433e-2 8.214824061552e-2 3.888040835606e-3 1.150949082493e-2 1.237706574976e-2 1.563299167517e-2 4.856208314898e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978477560797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200879871047e0 4.098801994321e-1 1.680710351633e0 1.116016467651e0 1.364700780923e0 -6.982850785467e-3 7.775017220472e-2 8.802259407860e-2 3.724185368896e-3 1.148347020758e-2 1.260276238834e-2 1.524496753723e-2 4.444589111573e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978009220683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193179501520e0 4.130582755170e-1 1.699179660936e0 1.114395659021e0 1.338206194853e0 -9.678489849489e-3 7.913360934128e-2 1.020859793244e-1 4.060782973743e-3 1.136881417664e-2 1.317028377877e-2 1.506970167686e-2 4.779247413510e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970307022729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188871309522e0 4.162334387990e-1 1.682663177032e0 1.112062887302e0 1.342350565963e0 -5.316344196357e-3 8.062005174767e-2 1.041033583829e-1 4.115930695246e-3 1.151007496068e-2 1.314439000358e-2 1.520000090981e-2 4.748181607057e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971072940812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186301267008e0 4.171743680688e-1 1.682159920920e0 1.109429886319e0 1.346216694434e0 -3.510860837088e-3 8.024307131314e-2 1.041950097485e-1 4.061388925452e-3 1.142314433606e-2 1.350977653274e-2 1.507581006785e-2 4.793463976203e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003331947797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237297328340e0 3.889780376136e-1 1.693978595456e0 1.143217733163e0 1.361229395029e0 -1.741050329185e-2 7.108044866649e-2 7.875485654422e-2 3.848023168995e-3 1.101017477566e-2 1.218382295356e-2 1.446392094449e-2 4.700114433965e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984114563286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209498896181e0 4.038056731500e-1 1.166501270924e0 1.126783760061e0 1.856695194122e0 1.532770213465e-1 7.853587456731e-2 -5.933613262439e-2 5.261966036080e-3 1.669249325604e-2 1.322342461826e-2 9.229059340743e-3 3.946062308212e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988502972510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215327412225e0 4.007394863704e-1 1.177281204067e0 1.126623094318e0 1.859381773285e0 1.491604541252e-1 7.560266881888e-2 -6.346023038099e-2 5.170050766305e-3 1.647935585781e-2 1.312594008817e-2 9.226740522805e-3 3.845022446291e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966858448095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179020672287e0 4.207417352740e-1 1.673058127170e0 1.120302321950e0 1.335599637751e0 9.330132213361e-4 8.095594793948e-2 1.069430112959e-1 4.213230903014e-3 1.159740216434e-2 1.352454728643e-2 1.512263535846e-2 4.846165494995e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.800913887823e-2" y3="-2.082426690462e-2" z3="5.590981688412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187885222087e0" y3="6.849106126964e-1" z3="-2.923094172508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.160060694416e0" y3="2.126387452341e0" z3="-2.880640480480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.285647821809e-2" y3="2.882727845744e0" z3="6.382549486723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522036763925e0" y3="-6.310129466464e-3" z3="1.015135704444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276236545404e0" y3="6.809545183941e-1" z3="-1.896540746098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280987814686e0" y3="2.183689766643e0" z3="-1.165228207458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515125458382e0" y3="2.864618566179e0" z3="2.076851113596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957061936021e0" y3="1.542168315326e-2" z3="9.387469269357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716274510675e0" y3="7.185414546179e-1" z3="6.710159006305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691283773608e0" y3="2.141354034723e0" z3="8.690350711255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907432125183e0" y3="2.888832898723e0" z3="-1.309895290086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378991778877e0" y3="-1.707614064401e-2" z3="-3.657919207981e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184508189775e0" y3="6.896679192985e-1" z3="-5.614195011627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204881590871e0" y3="2.140275234286e0" z3="-2.886158966684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401282782852e0" y3="2.877771787390e0" z3="6.784122650350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881579745166e0" y3="-1.823236525707e-2" z3="1.117374070643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644978055505e0" y3="6.846992631169e-1" z3="-2.018303835467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654351290239e0" y3="2.187862257148e0" z3="-8.037926151469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868267974529e0" y3="2.858609688989e0" z3="3.363441213600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230126538187e1" y3="-9.573158827399e-3" z3="2.051882024280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106630357074e1" y3="7.021053574726e-1" z3="1.999564044056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106607796666e1" y3="2.143133703522e0" z3="3.120636860011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227316188261e1" y3="2.867794141473e0" z3="3.298218332504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471650347145e1" y3="1.067682603650e-2" z3="-1.195551399378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351477026685e1" y3="6.946948103593e-1" z3="9.931942153696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347824192825e1" y3="2.150875343565e0" z3="-7.505305770924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475232927487e1" y3="2.902439175027e0" z3="-8.741255709423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724259634048e1" y3="-2.737430156090e-2" z3="-2.673294140704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594617959773e1" y3="7.377939543570e-1" z3="-3.204757684732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599623239006e1" y3="2.162392486014e0" z3="-3.155810028785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719242455012e1" y3="2.826307274798e0" z3="6.211277103000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969545356119e1" y3="1.595956258344e-2" z3="6.461865079016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846601549207e1" y3="7.292595577078e-1" z3="-4.098835798942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842302514882e1" y3="2.103702799388e0" z3="-2.212892089437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964992704356e1" y3="2.859417801666e0" z3="-2.078638898632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277310656835e-2" y3="4.242985950840e0" z3="2.791227962761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236727086446e0" y3="4.953789211543e0" z3="2.971656259345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231207085765e0" y3="6.381713496703e0" z3="3.988923436625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.241492099845e-3" y3="7.090374953957e0" z3="4.156354866110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494687783902e0" y3="4.274676725492e0" z3="3.703195538519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251262228763e0" y3="4.977377430574e0" z3="3.963589736155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235967865462e0" y3="6.375251608657e0" z3="4.227880023201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467017387517e0" y3="7.109617543955e0" z3="3.365586635113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937404184460e0" y3="4.290792872394e0" z3="2.509559927904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716965354152e0" y3="4.982519808587e0" z3="3.939018198314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723857729160e0" y3="6.403971070216e0" z3="3.112213890885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922034061866e0" y3="7.073734792013e0" z3="7.624130154212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388665522558e0" y3="4.247312499186e0" z3="2.550662460622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151089380568e0" y3="4.970005102236e0" z3="2.617602950066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162404555303e0" y3="6.390020378261e0" z3="1.698099466545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385671859244e0" y3="7.060832617913e0" z3="6.725219687121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847223299816e0" y3="4.261869055081e0" z3="4.761497970582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616786979282e0" y3="4.964600882717e0" z3="3.848767645755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609773830816e0" y3="6.369738711471e0" z3="2.635390042703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848536688863e0" y3="7.060605591165e0" z3="2.014104924097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229337886019e1" y3="4.263526245655e0" z3="4.573997427137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107195787413e1" y3="4.976679164446e0" z3="5.321320533344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105482248687e1" y3="6.394987862810e0" z3="4.023475648949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230172240328e1" y3="7.120799628800e0" z3="3.394057109833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475634897253e1" y3="4.308423034344e0" z3="2.786246279738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354102062779e1" y3="4.991346492636e0" z3="4.241482873011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353763068800e1" y3="6.402190686814e0" z3="4.416190567169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476891997528e1" y3="7.099397152552e0" z3="3.472211512033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721837998794e1" y3="4.261830466737e0" z3="1.400066536631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598503378562e1" y3="4.987871635393e0" z3="2.279739226109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597517018494e1" y3="6.387908434911e0" z3="2.340321167245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718044753481e1" y3="7.122031521958e0" z3="-1.041187333857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967185477686e1" y3="4.264602008072e0" z3="1.618772685055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843171164901e1" y3="4.933488195913e0" z3="1.650233218346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847604037108e1" y3="6.368443038386e0" z3="-6.614007385966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968590095268e1" y3="7.099949490514e0" z3="2.524950276306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.237673063374e-2" y3="8.487229537658e0" z3="2.666815156283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230568061909e0" y3="9.216041691910e0" z3="2.681799115004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231100225067e0" y3="1.065212309484e1" z3="2.209233346800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.070543750816e-2" y3="1.137864380364e1" z3="9.218713582707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444126686749e0" y3="8.476188268025e0" z3="1.675352195529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202586243828e0" y3="9.175879422732e0" z3="-5.543926702961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227274814468e0" y3="1.065841902179e1" z3="-1.651719060220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491821555805e0" y3="1.136108901474e1" z3="1.088520953440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895054247334e0" y3="8.476749734681e0" z3="-3.336646081474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634411065990e0" y3="9.222808273560e0" z3="-1.967345432894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688008399882e0" y3="1.065898871968e1" z3="9.001234242430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915441192106e0" y3="1.134216879124e1" z3="2.328864341218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411923380510e0" y3="8.490047099310e0" z3="-2.288010027318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153670266869e0" y3="9.254736218099e0" z3="-3.436953264634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150224184796e0" y3="1.065393602777e1" z3="9.251738890714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362523736204e0" y3="1.132231236081e1" z3="2.519815557568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835020920806e0" y3="8.470640549042e0" z3="-1.816432952526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622041448940e0" y3="9.231429229602e0" z3="5.666877346519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613070347312e0" y3="1.059996798476e1" z3="1.888190006892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857525550229e0" y3="1.131712054736e1" z3="2.353336743434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232194535570e1" y3="8.463978653197e0" z3="2.573549846739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111140537120e1" y3="9.216530013850e0" z3="-2.822029384901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108184902005e1" y3="1.065123971763e1" z3="4.008026031631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228594045255e1" y3="1.134875242729e1" z3="1.167212023001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479512645149e1" y3="8.501255963371e0" z3="1.252195027936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356238992808e1" y3="9.142956946935e0" z3="-2.243976824781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353856019325e1" y3="1.069236670388e1" z3="-2.296669353126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731319307e1" y3="1.137864345082e1" z3="5.329077127220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721657669568e1" y3="8.551408636253e0" z3="1.447364521756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598875328790e1" y3="9.235851587776e0" z3="1.137374394384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599067926902e1" y3="1.066374192736e1" z3="5.902019015160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722667351032e1" y3="1.133733660910e1" z3="1.171598963875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966166348606e1" y3="8.505617277566e0" z3="2.646223919221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842752973175e1" y3="9.224922687282e0" z3="2.264521540747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843051416259e1" y3="1.065055734927e1" z3="2.489361602248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967138429761e1" y3="1.136304699456e1" z3="2.618840305362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.066747177111e-3" y3="1.275656394175e1" z3="4.779912731227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204907242353e0" y3="1.349643740827e1" z3="1.625216953602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222399016915e0" y3="1.489853902210e1" z3="4.472841467772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.156426912432e-2" y3="1.562214272937e1" z3="-3.400466694258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494603134927e0" y3="1.275692821249e1" z3="1.758537790532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264469949255e0" y3="1.344047119806e1" z3="-2.018150011066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286393173599e0" y3="1.490685295850e1" z3="-3.357150226415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497771100401e0" y3="1.562347056459e1" z3="6.428806151373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915444866494e0" y3="1.275585655664e1" z3="3.778334260195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694102700405e0" y3="1.346960473013e1" z3="2.951731067073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688799729962e0" y3="1.490447860377e1" z3="2.524423789988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920304844033e0" y3="1.560280401105e1" z3="3.112948522470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376663728351e0" y3="1.274622689572e1" z3="3.885985061476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152799526902e0" y3="1.346282145080e1" z3="4.142993274676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158685010871e0" y3="1.487901964719e1" z3="3.472447390540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381421568354e0" y3="1.555193620294e1" z3="1.911814726741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849365071805e0" y3="1.272851266599e1" z3="3.097655299000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603133314058e0" y3="1.345022282464e1" z3="3.303492490323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585832282748e0" y3="1.484860997109e1" z3="1.899787764058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810067440395e0" y3="1.556704690798e1" z3="-1.849908073314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229527985606e1" y3="1.274274653267e1" z3="3.150556542131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631276598e1" y3="1.341891212934e1" z3="2.839969307165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109373040317e1" y3="1.482603800226e1" z3="-8.845698511080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233230756243e1" y3="1.556471128829e1" z3="4.365976702448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473145674004e1" y3="1.277702743828e1" z3="2.024310442990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352764117300e1" y3="1.346950488973e1" z3="2.901445875258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352203054331e1" y3="1.490229483580e1" z3="2.205385779960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476925304909e1" y3="1.563171271916e1" z3="2.647282343075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725456378043e1" y3="1.277775481472e1" z3="-8.813333383332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596432631405e1" y3="1.352213731340e1" z3="-2.427492800452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599445062385e1" y3="1.494265435166e1" z3="2.798527897510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721870947844e1" y3="1.562007197439e1" z3="3.100877182479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968113453195e1" y3="1.278538000357e1" z3="2.589437064584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847778828016e1" y3="1.350591544453e1" z3="2.076664241877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846159544902e1" y3="1.490186565987e1" z3="2.594125238557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969067122788e1" y3="1.560919794639e1" z3="1.974381594728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414483857074e-3" y3="1.709442575885e1" z3="-1.740186212039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226888601543e0" y3="1.776151972780e1" z3="2.071881548792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210998074463e0" y3="1.916931739699e1" z3="2.683551531581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.721792751757e-2" y3="1.986390129357e1" z3="2.019497736457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481774787994e0" y3="1.702648350292e1" z3="1.604396163019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273301836169e0" y3="1.776649059309e1" z3="8.700975142075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271143309505e0" y3="1.914510615067e1" z3="1.993845724602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509868119474e0" y3="1.985963967104e1" z3="2.279634178131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910079519469e0" y3="1.700198838521e1" z3="2.391627171325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712337247392e0" y3="1.772701565761e1" z3="2.695470315157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724559423680e0" y3="1.915312260602e1" z3="2.477367760786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952231065904e0" y3="1.987015218849e1" z3="1.864319863317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399018706028e0" y3="1.697408398910e1" z3="-1.665303496139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125612777657e0" y3="1.772682485305e1" z3="-9.205364881619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165485318313e0" y3="1.916595753034e1" z3="1.235857869005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384195880035e0" y3="1.984594584324e1" z3="9.797904344000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847589811050e0" y3="1.702915757674e1" z3="-1.974972539686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639948655521e0" y3="1.772909512017e1" z3="2.224209170777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631106526881e0" y3="1.912623996634e1" z3="8.715697365438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859974439934e0" y3="1.983077043067e1" z3="1.414441115006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229834334134e1" y3="1.698220030835e1" z3="-2.846922846199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105926804213e1" y3="1.771636424122e1" z3="-3.749579946176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108141570241e1" y3="1.911787387499e1" z3="9.745917525259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231126443929e1" y3="1.984735761427e1" z3="1.184752158954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478914752773e1" y3="1.702576924873e1" z3="1.816829683924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357949953394e1" y3="1.773921182572e1" z3="-2.018107998199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354181825801e1" y3="1.917584165278e1" z3="3.306236143382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475347218333e1" y3="1.987124365965e1" z3="4.330143012491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722460822031e1" y3="1.703404809048e1" z3="3.491673432913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599824676099e1" y3="1.773799038851e1" z3="2.646333649162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600030134120e1" y3="1.915441143774e1" z3="1.127749951807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721355938267e1" y3="1.983044317546e1" z3="8.706060928294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968832038502e1" y3="1.704429898746e1" z3="2.548448173589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845522359516e1" y3="1.774462106788e1" z3="3.384044576767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844715734056e1" y3="1.915516764753e1" z3="2.559461892117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967656756844e1" y3="1.987577527072e1" z3="2.232999561940e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.115046082164e-1" y3="1.647391345454e1" z3="-1.505383050918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680192465287e0" y3="1.730585483234e1" z3="-1.387521123982e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301397507118e1" y3="1.734634397307e1" z3="-1.497276857040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403135868007e0" y3="1.407881516846e1" z3="-1.524617184910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043837932995e1" y3="1.507399829916e1" z3="-1.397071998634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659678521416e1" y3="1.320917314624e1" z3="-1.309531712895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.204262216282e0" y3="9.862386368507e0" z3="-1.377989835499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884796787840e0" y3="8.923685007130e0" z3="-1.546423775052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354983931208e1" y3="9.922006190542e0" z3="-1.446110052264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.115445729897e0" y3="8.797865528664e0" z3="-1.519498627775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042893493858e1" y3="8.793812793125e0" z3="-1.493164466957e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785140954255e1" y3="6.727711080906e0" z3="-1.335073082582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.817008362340e0" y3="2.574479346422e0" z3="-1.496548821680e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489822491670e0" y3="2.615929776275e0" z3="-1.446305495359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401983443421e1" y3="2.618465510870e0" z3="-1.347524075378e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303939445134e0" y3="1.469621747861e0" z3="-1.405305353016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.729253677104e0" y3="1.512539752922e0" z3="-1.388586110945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659923089529e1" y3="2.942985889126e-1" z3="-1.531825338737e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.018,-.0208,.0559;-1.1879,.6849,-.0292;-1.1601,2.1264,-.2881;.0329,2.8827,.0638;2.522,-.0063,.1015;1.2762,.681,-.1897;1.281,2.1837,-.1165;2.5151,2.8646,.2077;4.9571,.0154,.0939;3.7163,.7185,.0671;3.6913,2.1414,.0869;4.9074,2.8888,-.131;7.379,-.0171,-.0037;6.1845,.6897,-.0561;6.2049,2.1403,-.2886;7.4013,2.8778,.0678;9.8816,-.0182,.1117;8.645,.6847,-.2018;8.6544,2.1879,-.0804;9.8683,2.8586,.3363;12.3013,-.0096,.2052;11.0663,.7021,.2;11.0661,2.1431,.3121;12.2732,2.8678,.3298;14.7165,.0107,-.012;13.5148,.6947,.0993;13.4782,2.1509,-.0751;14.7523,2.9024,-.0874;17.2426,-.0274,-.2673;15.9462,.7378,-.3205;15.9962,2.1624,-.0316;17.1924,2.8263,.0621;19.6955,.016,.0646;18.466,.7293,-.041;18.423,2.1037,-.0221;19.6499,2.8594,-.2079;.0128,4.243,.2791;-1.2367,4.9538,.2972;-1.2312,6.3817,.3989;-.0052,7.0904,.4156;2.4947,4.2747,.3703;1.2513,4.9774,.3964;1.236,6.3753,.4228;2.467,7.1096,.3366;4.9374,4.2908,.251;3.717,4.9825,.3939;3.7239,6.404,.3112;4.922,7.0737,.0762;7.3887,4.2473,.2551;6.1511,4.97,.2618;6.1624,6.39,.1698;7.3857,7.0608,.0673;9.8472,4.2619,.4761;8.6168,4.9646,.3849;8.6098,6.3697,.2635;9.8485,7.0606,.2014;12.2934,4.2635,.4574;11.072,4.9767,.5321;11.0548,6.395,.4023;12.3017,7.1208,.3394;14.7563,4.3084,.2786;13.541,4.9913,.4241;13.5376,6.4022,.4416;14.7689,7.0994,.3472;17.2184,4.2618,.14;15.985,4.9879,.228;15.9752,6.3879,.234;17.1804,7.122,-.1041;19.6719,4.2646,.1619;18.4317,4.9335,.165;18.476,6.3684,-.0661;19.6859,7.0999,.2525;-.0324,8.4872,.2667;-1.2306,9.216,.2682;-1.2311,10.6521,.2209;-.0207,11.3786,.0922;2.4441,8.4762,.1675;1.2026,9.1759,-.0554;1.2273,10.6584,-.1652;2.4918,11.3611,.1089;4.8951,8.4767,-.3337;3.6344,9.2228,-.1967;3.688,10.659,.09;4.9154,11.3422,.2329;7.4119,8.49,-.2288;6.1537,9.2547,-.3437;6.1502,10.6539,.0925;7.3625,11.3223,.252;9.835,8.4706,-.1816;8.622,9.2314,.0567;8.6131,10.6,.1888;9.8575,11.3171,.2353;12.3219,8.464,.0257;11.1114,9.2165,-.2822;11.0818,10.6512,.0401;12.2859,11.3488,.1167;14.7951,8.5013,.1252;13.5624,9.143,-.2244;13.5386,10.6924,-.2297;14.7773,11.3786,.0533;17.2166,8.5514,.1447;15.9888,9.2359,.1137;15.9907,10.6637,.059;17.2267,11.3373,.1172;19.6617,8.5056,.2646;18.4275,9.2249,.2265;18.4305,10.6506,.2489;19.6714,11.363,.2619;-.0041,12.7566,.0478;-1.2049,13.4964,.1625;-1.2224,14.8985,.0447;-.0116,15.6221,-.34;2.4946,12.7569,.1759;1.2645,13.4405,-.2018;1.2864,14.9069,-.3357;2.4978,15.6235,.0643;4.9154,12.7559,.3778;3.6941,13.4696,.2952;3.6888,14.9045,.2524;4.9203,15.6028,.3113;7.3767,12.7462,.3886;6.1528,13.4628,.4143;6.1587,14.879,.3472;7.3814,15.5519,.1912;9.8494,12.7285,.3098;8.6031,13.4502,.3303;8.5858,14.8486,.19;9.8101,15.567,-.185;12.2953,12.7427,.3151;11.0663,13.4189,.284;11.0937,14.826,-.0885;12.3323,15.5647,.0437;14.7315,12.777,.2024;13.5276,13.4695,.2901;13.522,14.9023,.2205;14.7693,15.6317,.2647;17.2546,12.7778,-.0881;15.9643,13.5221,-.0243;15.9945,14.9427,.2799;17.2187,15.6201,.3101;19.6811,12.7854,.2589;18.4778,13.5059,.2077;18.4616,14.9019,.2594;19.6907,15.6092,.1974;.0074,17.0944,-.174;-1.2269,17.7615,.2072;-1.211,19.1693,.2684;.0272,19.8639,.2019;2.4818,17.0265,.1604;1.2733,17.7665,.087;1.2711,19.1451,.1994;2.5099,19.8596,.228;4.9101,17.002,.2392;3.7123,17.727,.2695;3.7246,19.1531,.2477;4.9522,19.8702,.1864;7.399,16.9741,-.1665;6.1256,17.7268,-.0921;6.1655,19.166,.1236;7.3842,19.8459,.098;9.8476,17.0292,-.0197;8.6399,17.7291,.0222;8.6311,19.1262,.0872;9.86,19.8308,.1414;12.2983,16.9822,-.2847;11.0593,17.7164,-.0375;11.0814,19.1179,.0975;12.3113,19.8474,.1185;14.7891,17.0258,.1817;13.5795,17.7392,-.2018;13.5418,19.1758,.0331;14.7535,19.8712,.0433;17.2246,17.034,.3492;15.9982,17.738,.2646;16.0003,19.1544,.1128;17.2136,19.8304,.0871;19.6883,17.0443,.2548;18.4552,17.7446,.3384;18.4472,19.1552,.2559;19.6766,19.8758,.2233;-.1115,16.4739,-1.5054;6.6802,17.3059,-1.3875;13.014,17.3463,-1.4973;1.4031,14.0788,-1.5246;10.4384,15.074,-1.3971;16.5968,13.2092,-1.3095;1.2043,9.8624,-1.378;6.8848,8.9237,-1.5464;13.5498,9.922,-1.4461;4.1154,8.7979,-1.5195;10.4289,8.7938,-1.4932;17.8514,6.7277,-1.3351;-1.817,2.5745,-1.4965;5.4898,2.6159,-1.4463;14.0198,2.6185,-1.3475;1.3039,1.4696,-1.4053;8.7293,1.5125,-1.3886;16.5992,.2943,-1.5318;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="117">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.800913887823e-2" y3="-2.082426690462e-2" z3="5.590981688412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187885222087e0" y3="6.849106126964e-1" z3="-2.923094172508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.160060694416e0" y3="2.126387452341e0" z3="-2.880640480480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.285647821809e-2" y3="2.882727845744e0" z3="6.382549486723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522036763925e0" y3="-6.310129466464e-3" z3="1.015135704444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276236545404e0" y3="6.809545183941e-1" z3="-1.896540746098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280987814686e0" y3="2.183689766643e0" z3="-1.165228207458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515125458382e0" y3="2.864618566179e0" z3="2.076851113596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957061936021e0" y3="1.542168315326e-2" z3="9.387469269357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716274510675e0" y3="7.185414546179e-1" z3="6.710159006305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691283773608e0" y3="2.141354034723e0" z3="8.690350711255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907432125183e0" y3="2.888832898723e0" z3="-1.309895290086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378991778877e0" y3="-1.707614064401e-2" z3="-3.657919207981e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184508189775e0" y3="6.896679192985e-1" z3="-5.614195011627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204881590871e0" y3="2.140275234286e0" z3="-2.886158966684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401282782852e0" y3="2.877771787390e0" z3="6.784122650350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881579745166e0" y3="-1.823236525707e-2" z3="1.117374070643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644978055505e0" y3="6.846992631169e-1" z3="-2.018303835467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654351290239e0" y3="2.187862257148e0" z3="-8.037926151469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868267974529e0" y3="2.858609688989e0" z3="3.363441213600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230126538187e1" y3="-9.573158827399e-3" z3="2.051882024280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106630357074e1" y3="7.021053574726e-1" z3="1.999564044056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106607796666e1" y3="2.143133703522e0" z3="3.120636860011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227316188261e1" y3="2.867794141473e0" z3="3.298218332504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471650347145e1" y3="1.067682603650e-2" z3="-1.195551399378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351477026685e1" y3="6.946948103593e-1" z3="9.931942153696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347824192825e1" y3="2.150875343565e0" z3="-7.505305770924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475232927487e1" y3="2.902439175027e0" z3="-8.741255709423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724259634048e1" y3="-2.737430156090e-2" z3="-2.673294140704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594617959773e1" y3="7.377939543570e-1" z3="-3.204757684732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599623239006e1" y3="2.162392486014e0" z3="-3.155810028785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719242455012e1" y3="2.826307274798e0" z3="6.211277103000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969545356119e1" y3="1.595956258344e-2" z3="6.461865079016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846601549207e1" y3="7.292595577078e-1" z3="-4.098835798942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842302514882e1" y3="2.103702799388e0" z3="-2.212892089437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964992704356e1" y3="2.859417801666e0" z3="-2.078638898632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277310656835e-2" y3="4.242985950840e0" z3="2.791227962761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236727086446e0" y3="4.953789211543e0" z3="2.971656259345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231207085765e0" y3="6.381713496703e0" z3="3.988923436625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.241492099845e-3" y3="7.090374953957e0" z3="4.156354866110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494687783902e0" y3="4.274676725492e0" z3="3.703195538519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251262228763e0" y3="4.977377430574e0" z3="3.963589736155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235967865462e0" y3="6.375251608657e0" z3="4.227880023201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467017387517e0" y3="7.109617543955e0" z3="3.365586635113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937404184460e0" y3="4.290792872394e0" z3="2.509559927904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716965354152e0" y3="4.982519808587e0" z3="3.939018198314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723857729160e0" y3="6.403971070216e0" z3="3.112213890885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922034061866e0" y3="7.073734792013e0" z3="7.624130154212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388665522558e0" y3="4.247312499186e0" z3="2.550662460622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151089380568e0" y3="4.970005102236e0" z3="2.617602950066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162404555303e0" y3="6.390020378261e0" z3="1.698099466545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385671859244e0" y3="7.060832617913e0" z3="6.725219687121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847223299816e0" y3="4.261869055081e0" z3="4.761497970582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616786979282e0" y3="4.964600882717e0" z3="3.848767645755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609773830816e0" y3="6.369738711471e0" z3="2.635390042703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848536688863e0" y3="7.060605591165e0" z3="2.014104924097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229337886019e1" y3="4.263526245655e0" z3="4.573997427137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107195787413e1" y3="4.976679164446e0" z3="5.321320533344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105482248687e1" y3="6.394987862810e0" z3="4.023475648949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230172240328e1" y3="7.120799628800e0" z3="3.394057109833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475634897253e1" y3="4.308423034344e0" z3="2.786246279738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354102062779e1" y3="4.991346492636e0" z3="4.241482873011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353763068800e1" y3="6.402190686814e0" z3="4.416190567169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476891997528e1" y3="7.099397152552e0" z3="3.472211512033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721837998794e1" y3="4.261830466737e0" z3="1.400066536631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598503378562e1" y3="4.987871635393e0" z3="2.279739226109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597517018494e1" y3="6.387908434911e0" z3="2.340321167245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718044753481e1" y3="7.122031521958e0" z3="-1.041187333857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967185477686e1" y3="4.264602008072e0" z3="1.618772685055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843171164901e1" y3="4.933488195913e0" z3="1.650233218346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847604037108e1" y3="6.368443038386e0" z3="-6.614007385966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968590095268e1" y3="7.099949490514e0" z3="2.524950276306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.237673063374e-2" y3="8.487229537658e0" z3="2.666815156283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230568061909e0" y3="9.216041691910e0" z3="2.681799115004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231100225067e0" y3="1.065212309484e1" z3="2.209233346800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.070543750816e-2" y3="1.137864380364e1" z3="9.218713582707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444126686749e0" y3="8.476188268025e0" z3="1.675352195529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202586243828e0" y3="9.175879422732e0" z3="-5.543926702961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227274814468e0" y3="1.065841902179e1" z3="-1.651719060220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491821555805e0" y3="1.136108901474e1" z3="1.088520953440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895054247334e0" y3="8.476749734681e0" z3="-3.336646081474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634411065990e0" y3="9.222808273560e0" z3="-1.967345432894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688008399882e0" y3="1.065898871968e1" z3="9.001234242430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915441192106e0" y3="1.134216879124e1" z3="2.328864341218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411923380510e0" y3="8.490047099310e0" z3="-2.288010027318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153670266869e0" y3="9.254736218099e0" z3="-3.436953264634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150224184796e0" y3="1.065393602777e1" z3="9.251738890714e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362523736204e0" y3="1.132231236081e1" z3="2.519815557568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835020920806e0" y3="8.470640549042e0" z3="-1.816432952526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622041448940e0" y3="9.231429229602e0" z3="5.666877346519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613070347312e0" y3="1.059996798476e1" z3="1.888190006892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857525550229e0" y3="1.131712054736e1" z3="2.353336743434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232194535570e1" y3="8.463978653197e0" z3="2.573549846739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111140537120e1" y3="9.216530013850e0" z3="-2.822029384901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108184902005e1" y3="1.065123971763e1" z3="4.008026031631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228594045255e1" y3="1.134875242729e1" z3="1.167212023001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479512645149e1" y3="8.501255963371e0" z3="1.252195027936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356238992808e1" y3="9.142956946935e0" z3="-2.243976824781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353856019325e1" y3="1.069236670388e1" z3="-2.296669353126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731319307e1" y3="1.137864345082e1" z3="5.329077127220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721657669568e1" y3="8.551408636253e0" z3="1.447364521756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598875328790e1" y3="9.235851587776e0" z3="1.137374394384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599067926902e1" y3="1.066374192736e1" z3="5.902019015160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722667351032e1" y3="1.133733660910e1" z3="1.171598963875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966166348606e1" y3="8.505617277566e0" z3="2.646223919221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842752973175e1" y3="9.224922687282e0" z3="2.264521540747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843051416259e1" y3="1.065055734927e1" z3="2.489361602248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967138429761e1" y3="1.136304699456e1" z3="2.618840305362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.066747177111e-3" y3="1.275656394175e1" z3="4.779912731227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204907242353e0" y3="1.349643740827e1" z3="1.625216953602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222399016915e0" y3="1.489853902210e1" z3="4.472841467772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.156426912432e-2" y3="1.562214272937e1" z3="-3.400466694258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494603134927e0" y3="1.275692821249e1" z3="1.758537790532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264469949255e0" y3="1.344047119806e1" z3="-2.018150011066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286393173599e0" y3="1.490685295850e1" z3="-3.357150226415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497771100401e0" y3="1.562347056459e1" z3="6.428806151373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915444866494e0" y3="1.275585655664e1" z3="3.778334260195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694102700405e0" y3="1.346960473013e1" z3="2.951731067073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688799729962e0" y3="1.490447860377e1" z3="2.524423789988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920304844033e0" y3="1.560280401105e1" z3="3.112948522470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376663728351e0" y3="1.274622689572e1" z3="3.885985061476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152799526902e0" y3="1.346282145080e1" z3="4.142993274676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158685010871e0" y3="1.487901964719e1" z3="3.472447390540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381421568354e0" y3="1.555193620294e1" z3="1.911814726741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849365071805e0" y3="1.272851266599e1" z3="3.097655299000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603133314058e0" y3="1.345022282464e1" z3="3.303492490323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585832282748e0" y3="1.484860997109e1" z3="1.899787764058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810067440395e0" y3="1.556704690798e1" z3="-1.849908073314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229527985606e1" y3="1.274274653267e1" z3="3.150556542131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631276598e1" y3="1.341891212934e1" z3="2.839969307165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109373040317e1" y3="1.482603800226e1" z3="-8.845698511080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233230756243e1" y3="1.556471128829e1" z3="4.365976702448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473145674004e1" y3="1.277702743828e1" z3="2.024310442990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352764117300e1" y3="1.346950488973e1" z3="2.901445875258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352203054331e1" y3="1.490229483580e1" z3="2.205385779960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476925304909e1" y3="1.563171271916e1" z3="2.647282343075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725456378043e1" y3="1.277775481472e1" z3="-8.813333383332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596432631405e1" y3="1.352213731340e1" z3="-2.427492800452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599445062385e1" y3="1.494265435166e1" z3="2.798527897510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721870947844e1" y3="1.562007197439e1" z3="3.100877182479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968113453195e1" y3="1.278538000357e1" z3="2.589437064584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847778828016e1" y3="1.350591544453e1" z3="2.076664241877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846159544902e1" y3="1.490186565987e1" z3="2.594125238557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969067122788e1" y3="1.560919794639e1" z3="1.974381594728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414483857074e-3" y3="1.709442575885e1" z3="-1.740186212039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226888601543e0" y3="1.776151972780e1" z3="2.071881548792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210998074463e0" y3="1.916931739699e1" z3="2.683551531581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.721792751757e-2" y3="1.986390129357e1" z3="2.019497736457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481774787994e0" y3="1.702648350292e1" z3="1.604396163019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273301836169e0" y3="1.776649059309e1" z3="8.700975142075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271143309505e0" y3="1.914510615067e1" z3="1.993845724602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509868119474e0" y3="1.985963967104e1" z3="2.279634178131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910079519469e0" y3="1.700198838521e1" z3="2.391627171325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712337247392e0" y3="1.772701565761e1" z3="2.695470315157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724559423680e0" y3="1.915312260602e1" z3="2.477367760786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952231065904e0" y3="1.987015218849e1" z3="1.864319863317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399018706028e0" y3="1.697408398910e1" z3="-1.665303496139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125612777657e0" y3="1.772682485305e1" z3="-9.205364881619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165485318313e0" y3="1.916595753034e1" z3="1.235857869005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384195880035e0" y3="1.984594584324e1" z3="9.797904344000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847589811050e0" y3="1.702915757674e1" z3="-1.974972539686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639948655521e0" y3="1.772909512017e1" z3="2.224209170777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631106526881e0" y3="1.912623996634e1" z3="8.715697365438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859974439934e0" y3="1.983077043067e1" z3="1.414441115006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229834334134e1" y3="1.698220030835e1" z3="-2.846922846199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105926804213e1" y3="1.771636424122e1" z3="-3.749579946176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108141570241e1" y3="1.911787387499e1" z3="9.745917525259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231126443929e1" y3="1.984735761427e1" z3="1.184752158954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478914752773e1" y3="1.702576924873e1" z3="1.816829683924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357949953394e1" y3="1.773921182572e1" z3="-2.018107998199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354181825801e1" y3="1.917584165278e1" z3="3.306236143382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475347218333e1" y3="1.987124365965e1" z3="4.330143012491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722460822031e1" y3="1.703404809048e1" z3="3.491673432913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599824676099e1" y3="1.773799038851e1" z3="2.646333649162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600030134120e1" y3="1.915441143774e1" z3="1.127749951807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721355938267e1" y3="1.983044317546e1" z3="8.706060928294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968832038502e1" y3="1.704429898746e1" z3="2.548448173589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845522359516e1" y3="1.774462106788e1" z3="3.384044576767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844715734056e1" y3="1.915516764753e1" z3="2.559461892117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967656756844e1" y3="1.987577527072e1" z3="2.232999561940e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.115046082164e-1" y3="1.647391345454e1" z3="-1.505383050918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680192465287e0" y3="1.730585483234e1" z3="-1.387521123982e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301397507118e1" y3="1.734634397307e1" z3="-1.497276857040e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403135868007e0" y3="1.407881516846e1" z3="-1.524617184910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043837932995e1" y3="1.507399829916e1" z3="-1.397071998634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659678521416e1" y3="1.320917314624e1" z3="-1.309531712895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.204262216282e0" y3="9.862386368507e0" z3="-1.377989835499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884796787840e0" y3="8.923685007130e0" z3="-1.546423775052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354983931208e1" y3="9.922006190542e0" z3="-1.446110052264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.115445729897e0" y3="8.797865528664e0" z3="-1.519498627775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042893493858e1" y3="8.793812793125e0" z3="-1.493164466957e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785140954255e1" y3="6.727711080906e0" z3="-1.335073082582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.817008362340e0" y3="2.574479346422e0" z3="-1.496548821680e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489822491670e0" y3="2.615929776275e0" z3="-1.446305495359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401983443421e1" y3="2.618465510870e0" z3="-1.347524075378e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303939445134e0" y3="1.469621747861e0" z3="-1.405305353016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.729253677104e0" y3="1.512539752922e0" z3="-1.388586110945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659923089529e1" y3="2.942985889126e-1" z3="-1.531825338737e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.018,-.0208,.0559;-1.1879,.6849,-.0292;-1.1601,2.1264,-.2881;.0329,2.8827,.0638;2.522,-.0063,.1015;1.2762,.681,-.1897;1.281,2.1837,-.1165;2.5151,2.8646,.2077;4.9571,.0154,.0939;3.7163,.7185,.0671;3.6913,2.1414,.0869;4.9074,2.8888,-.131;7.379,-.0171,-.0037;6.1845,.6897,-.0561;6.2049,2.1403,-.2886;7.4013,2.8778,.0678;9.8816,-.0182,.1117;8.645,.6847,-.2018;8.6544,2.1879,-.0804;9.8683,2.8586,.3363;12.3013,-.0096,.2052;11.0663,.7021,.2;11.0661,2.1431,.3121;12.2732,2.8678,.3298;14.7165,.0107,-.012;13.5148,.6947,.0993;13.4782,2.1509,-.0751;14.7523,2.9024,-.0874;17.2426,-.0274,-.2673;15.9462,.7378,-.3205;15.9962,2.1624,-.0316;17.1924,2.8263,.0621;19.6955,.016,.0646;18.466,.7293,-.041;18.423,2.1037,-.0221;19.6499,2.8594,-.2079;.0128,4.243,.2791;-1.2367,4.9538,.2972;-1.2312,6.3817,.3989;-.0052,7.0904,.4156;2.4947,4.2747,.3703;1.2513,4.9774,.3964;1.236,6.3753,.4228;2.467,7.1096,.3366;4.9374,4.2908,.251;3.717,4.9825,.3939;3.7239,6.404,.3112;4.922,7.0737,.0762;7.3887,4.2473,.2551;6.1511,4.97,.2618;6.1624,6.39,.1698;7.3857,7.0608,.0673;9.8472,4.2619,.4761;8.6168,4.9646,.3849;8.6098,6.3697,.2635;9.8485,7.0606,.2014;12.2934,4.2635,.4574;11.072,4.9767,.5321;11.0548,6.395,.4023;12.3017,7.1208,.3394;14.7563,4.3084,.2786;13.541,4.9913,.4241;13.5376,6.4022,.4416;14.7689,7.0994,.3472;17.2184,4.2618,.14;15.985,4.9879,.228;15.9752,6.3879,.234;17.1804,7.122,-.1041;19.6719,4.2646,.1619;18.4317,4.9335,.165;18.476,6.3684,-.0661;19.6859,7.0999,.2525;-.0324,8.4872,.2667;-1.2306,9.216,.2682;-1.2311,10.6521,.2209;-.0207,11.3786,.0922;2.4441,8.4762,.1675;1.2026,9.1759,-.0554;1.2273,10.6584,-.1652;2.4918,11.3611,.1089;4.8951,8.4767,-.3337;3.6344,9.2228,-.1967;3.688,10.659,.09;4.9154,11.3422,.2329;7.4119,8.49,-.2288;6.1537,9.2547,-.3437;6.1502,10.6539,.0925;7.3625,11.3223,.252;9.835,8.4706,-.1816;8.622,9.2314,.0567;8.6131,10.6,.1888;9.8575,11.3171,.2353;12.3219,8.464,.0257;11.1114,9.2165,-.2822;11.0818,10.6512,.0401;12.2859,11.3488,.1167;14.7951,8.5013,.1252;13.5624,9.143,-.2244;13.5386,10.6924,-.2297;14.7773,11.3786,.0533;17.2166,8.5514,.1447;15.9888,9.2359,.1137;15.9907,10.6637,.059;17.2267,11.3373,.1172;19.6617,8.5056,.2646;18.4275,9.2249,.2265;18.4305,10.6506,.2489;19.6714,11.363,.2619;-.0041,12.7566,.0478;-1.2049,13.4964,.1625;-1.2224,14.8985,.0447;-.0116,15.6221,-.34;2.4946,12.7569,.1759;1.2645,13.4405,-.2018;1.2864,14.9069,-.3357;2.4978,15.6235,.0643;4.9154,12.7559,.3778;3.6941,13.4696,.2952;3.6888,14.9045,.2524;4.9203,15.6028,.3113;7.3767,12.7462,.3886;6.1528,13.4628,.4143;6.1587,14.879,.3472;7.3814,15.5519,.1912;9.8494,12.7285,.3098;8.6031,13.4502,.3303;8.5858,14.8486,.19;9.8101,15.567,-.185;12.2953,12.7427,.3151;11.0663,13.4189,.284;11.0937,14.826,-.0885;12.3323,15.5647,.0437;14.7315,12.777,.2024;13.5276,13.4695,.2901;13.522,14.9023,.2205;14.7693,15.6317,.2647;17.2546,12.7778,-.0881;15.9643,13.5221,-.0243;15.9945,14.9427,.2799;17.2187,15.6201,.3101;19.6811,12.7854,.2589;18.4778,13.5059,.2077;18.4616,14.9019,.2594;19.6907,15.6092,.1974;.0074,17.0944,-.174;-1.2269,17.7615,.2072;-1.211,19.1693,.2684;.0272,19.8639,.2019;2.4818,17.0265,.1604;1.2733,17.7665,.087;1.2711,19.1451,.1994;2.5099,19.8596,.228;4.9101,17.002,.2392;3.7123,17.727,.2695;3.7246,19.1531,.2477;4.9522,19.8702,.1864;7.399,16.9741,-.1665;6.1256,17.7268,-.0921;6.1655,19.166,.1236;7.3842,19.8459,.098;9.8476,17.0292,-.0197;8.6399,17.7291,.0222;8.6311,19.1262,.0872;9.86,19.8308,.1414;12.2983,16.9822,-.2847;11.0593,17.7164,-.0375;11.0814,19.1179,.0975;12.3113,19.8474,.1185;14.7891,17.0258,.1817;13.5795,17.7392,-.2018;13.5418,19.1758,.0331;14.7535,19.8712,.0433;17.2246,17.034,.3492;15.9982,17.738,.2646;16.0003,19.1544,.1128;17.2136,19.8304,.0871;19.6883,17.0443,.2548;18.4552,17.7446,.3384;18.4472,19.1552,.2559;19.6766,19.8758,.2233;-.1115,16.4739,-1.5054;6.6802,17.3059,-1.3875;13.014,17.3463,-1.4973;1.4031,14.0788,-1.5246;10.4384,15.074,-1.3971;16.5968,13.2092,-1.3095;1.2043,9.8624,-1.378;6.8848,8.9237,-1.5464;13.5498,9.922,-1.4461;4.1154,8.7979,-1.5195;10.4289,8.7938,-1.4932;17.8514,6.7277,-1.3351;-1.817,2.5745,-1.4965;5.4898,2.6159,-1.4463;14.0198,2.6185,-1.3475;1.3039,1.4696,-1.4053;8.7293,1.5125,-1.3886;16.5992,.2943,-1.5318;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5455276</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7726623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0192153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7208321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4281297</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0575589</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5110948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1170685</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324520</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5009867</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3755603</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0383269</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4936417</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4545279</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0352330</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4920958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4702824</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4917999</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4775737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314980</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4917357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4823884</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4869750</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0315006</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4880978</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314585</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4917088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4887199</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314338</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.489511</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.405158219713e-2 -3.639772379165e-2 3.068643953723e-3 3.023716479736e-2 5.800936189987e-3 -1.602797038852e-2 -3.719457756897e-2 -2.747136633005e-2 -1.910288515495e-2 7.751011278821e-3 -1.268813097185e-2 1.425657925446e-2 -9.935019462849e-3 -8.880504931032e-2 2.516320895556e-2 -5.286952332842e-2 2.739542387922e-2 -2.484482579994e-2 -2.515571121103e-2 1.630796561878e-2 -5.088532987405e-2 4.403032522519e-2 3.672965572754e-2 8.811679808104e-3 -4.424142718204e-3 -3.684021316554e-2 -7.826597478023e-2 -1.990846847412e-2 5.640483689298e-2 -2.982003588964e-2 -7.430962189719e-2 -4.395162160697e-2 -1.811082064059e-2 -8.430161167651e-3 3.258270221006e-2 1.388383629283e-4 1.481600597788e-3 5.469428838621e-3 -5.331341334907e-3 -2.109468594630e-2 -4.352406409714e-3 2.011614028351e-2 5.263598821637e-2 5.108167421610e-3 2.849935552253e-2 -1.648285212689e-2 4.648721432296e-2 1.797413309524e-3 -2.952844759280e-2 -9.140575571236e-3 
2.962633390092e-2 -2.956449470577e-2 -2.120121348735e-3 -3.626929506377e-2 6.584679370000e-3 -1.651916882995e-2 3.327006926194e-2 -7.409278201905e-2 2.381966884500e-3 -3.143403526328e-2 -1.212624220538e-2 -7.532398834685e-3 -8.104325695188e-3 -1.057996940164e-2 2.007723948787e-2 6.363092725111e-2 1.010000269908e-2 -2.902319995809e-2 -1.394275168480e-2 5.646339952906e-3 1.761732994803e-2 3.014397564434e-2 8.022504640926e-2 3.516498289615e-2 -3.924426268517e-3 -1.002551790058e-2 -5.404259803043e-2 5.025792974810e-2 1.263536156625e-2 -2.985600407843e-2 2.811927558164e-2 4.581380936661e-2 -8.732451660179e-2 -3.563467565898e-2 2.785255701006e-2 2.229467724876e-2 -1.278694498808e-2 -1.153521191462e-1 6.807468580952e-2 8.475685058966e-3 -7.773105804042e-2 -7.477474483846e-2 -3.553256476130e-2 9.444487859495e-2 6.013656387927e-2 -5.602069783014e-2 6.142895499279e-2 -4.618167645351e-2 -1.747815902830e-2 1.117417742959e-2 5.173705783152e-2 3.956596563354e-3 3.557180493809e-3 3.259266961069e-2 -2.550018809686e-2 
3.412190712619e-2 -1.439692617285e-3 -4.100386479871e-2 6.449920510373e-3 4.479697350758e-2 3.358145524199e-2 5.780088368658e-2 -2.622931741000e-2 1.116702122699e-2 -1.765492474425e-2 5.173941969040e-3 2.989735665151e-2 -1.996299632249e-2 8.121984186640e-2 7.047324765450e-3 -5.156562196751e-2 -4.170203247001e-3 6.711943917013e-3 2.701437800175e-2 2.108843160633e-2 1.641383209544e-2 1.903699679880e-2 -7.626488277901e-2 4.743585906258e-2 7.736484603830e-2 3.113021951298e-2 1.488604690443e-2 -3.222577249634e-2 -1.265308303974e-2 -5.672992126869e-2 1.305220737225e-3 4.613196742268e-2 -3.274328189524e-2 3.208994766382e-2 -1.983644755889e-2 4.329678068288e-2 9.806965199445e-3 4.779475233288e-2 9.186271012753e-3 -5.005707212733e-2 -5.452101575365e-2 3.629445406505e-2 2.228245339615e-2 -2.002738861308e-2 -1.275614458078e-2 -1.718256429335e-2 3.338098348612e-2 1.605484275928e-2 3.834342460513e-2 -5.067016593711e-2 -1.223515224007e-2 -2.835046292025e-2 2.843932325777e-2 -1.158143803291e-3 1.709739889104e-2 
-2.138472086940e-2 6.934187143096e-2 -2.375353635791e-2 3.276455426781e-2 -6.118942947599e-2 1.018492568818e-2 -8.949386064886e-2 2.884754496450e-3 3.882048488085e-2 -5.179072662831e-2 3.521622162360e-2 -1.202842412316e-3 3.699053829296e-2 1.208540705086e-2 1.794313651592e-2 4.324753255437e-2 3.161438299458e-2 -1.489846533369e-2 -1.835355644302e-2 3.720698706444e-2 -1.191893663201e-1 -2.792993742114e-2 -3.119857620037e-2 -4.084797444434e-2 -4.134569441601e-2 -2.020837564916e-2 -3.824067526404e-2 -2.801513903090e-2 1.426760040937e-2 7.590769964385e-2 6.826755655109e-3 -1.525539631379e-4 -6.806729615579e-2 -1.905692291572e-2 -2.180468735304e-2 9.144996085868e-2 1.547520712172e-2 1.493064593706e-2 -6.440786883961e-2 6.007110511162e-2 4.287185850034e-2 2.934405453971e-2 -1.185545929346e-1 3.534341776304e-2 2.499559269368e-2 3.081127547569e-2 -4.983196549567e-2 5.379474904739e-2 4.527526895699e-2 8.125036410083e-3 -7.279435912061e-2 2.286466058296e-2 -5.395541302502e-2 3.312301936902e-2 7.276407021603e-2 
2.446443074891e-2 6.151313151702e-3 -2.344583791952e-2 5.211369977598e-2 3.876793773290e-2 2.341742717569e-2 -1.016048130343e-3 -2.135259697288e-2 1.478171607118e-2 -1.425654472777e-2 3.626758085843e-2 -1.222945296908e-1 -1.050823917104e-2 -2.815417191437e-2 -3.757856192435e-2 9.086345093610e-2 -2.580054345936e-2 3.534659591115e-2 3.424234450387e-2 5.481483261056e-2 -1.646989261335e-2 1.968601701810e-3 -4.493572291708e-2 5.617852505606e-2 -3.140757436292e-2 2.338179609714e-2 -4.873513884840e-2 -5.291730706496e-2 8.461703389830e-2 5.271872869866e-2 -8.426707970521e-2 1.633067969894e-2 2.668166292051e-3 -6.036299954550e-2 -3.782586985648e-2 -2.619910287528e-2 -3.305484942372e-2 3.990319343006e-2 9.555832452317e-3 -9.679494002281e-3 -7.531939403576e-2 -4.092363643602e-2 -1.930239087143e-2 7.909208053346e-2 4.923450927125e-2 -1.346194214524e-2 3.087542780861e-2 1.191900403737e-2 3.024502450146e-2 2.805459901081e-2 5.689696483592e-2 2.439763279439e-2 -1.938391494536e-2 1.000265039859e-2 2.870131380032e-2 
-2.980855127468e-2 -4.234617146643e-2 -4.852454075351e-2 -1.868799021660e-2 1.222424159397e-2 -7.690795110849e-2 -5.026475739355e-2 -6.286731441283e-2 5.221223260377e-2 -3.092089818776e-2 -5.207186049185e-3 5.161316489813e-3 4.119294273743e-2 -3.409411011683e-2 -4.324442671959e-2 8.047331103282e-3 -1.275382384580e-2 -4.404932954028e-2 -7.490330762570e-3 -2.984492976641e-2 -4.590325039340e-2 2.019807730403e-2 4.320706865392e-2 -2.909438409951e-2 8.358927895608e-3 2.851471273788e-2 5.784393450103e-3 -1.726132986217e-2 3.844651837332e-3 -9.867932024060e-3 -6.934540040440e-2 -1.113077214064e-2 1.130319272368e-2 -6.662154311830e-2 8.204374520854e-4 -8.660318032103e-2 -9.038796662185e-2 4.146243195400e-2 -3.098111732182e-2 4.462796851172e-2 1.204254169378e-2 7.903023674655e-2 -1.797810226145e-2 -2.868843954087e-2 1.490323040877e-2 6.905333173157e-2 6.750744439477e-2 4.008409954674e-2 4.265877380117e-2 -1.304461587332e-2 1.744843862295e-2 2.309143432574e-3 -1.444812845081e-1 1.150206239096e-2 -4.459436763649e-3 
5.815375450052e-2 3.458440494175e-3 5.825574484340e-3 -5.068683247262e-2 -1.145377811115e-2 1.179048720338e-2 5.375831480789e-2 -2.092536221679e-2 7.921062407491e-2 -6.784976399690e-2 -4.068021637305e-2 6.160315014589e-2 -7.616875150195e-2 -6.998675341645e-3 -9.819055996602e-3 1.717209548904e-2 -1.168848151827e-1 -6.997319749722e-2 4.593797399639e-2 -5.801611533656e-2 -3.501094585514e-2 -3.610791400502e-2 -2.852600324646e-3 5.273248733935e-2 7.196844327734e-2 1.954233916064e-2 -3.928117008301e-2 -5.265581441016e-2 1.209345695794e-2 -3.465286568134e-5 8.156281123231e-3 2.880525957383e-2 1.952502068718e-2 4.817416962288e-2 -3.508478466476e-2 -2.252896287378e-2 -2.214340522894e-2 2.941378623670e-2 -1.957189175814e-2 -5.368730305583e-2 1.062015976531e-2 -5.128528759537e-2 -8.515612622380e-3 -3.030264804408e-2 1.417572334903e-2 -2.212989468986e-2 1.393562750436e-2 -2.199835751587e-2 5.358807230658e-3 -4.255300695186e-2 -2.880393736179e-3 -3.588814234542e-2 7.447868193143e-3 -4.355232813685e-2 2.144636765806e-2 
2.213424278296e-2 5.182448070582e-2 4.731426813475e-2 -3.005910295318e-2 -2.106480291215e-3 1.803208315815e-2 8.516227224958e-3 4.772329974433e-2 6.139885390603e-2 -1.678560285659e-2 -5.914388686864e-2 -3.714051705556e-2 1.757311237258e-2 3.717924308920e-2 -1.447595720944e-2 -9.531131067274e-3 1.140429152534e-2 3.420936858356e-2 -2.205573993803e-2 9.042836470824e-2 -3.660143212020e-2 2.622291946120e-2 -3.386084025183e-2 -2.026809113527e-3 2.699573694383e-2 9.563718564171e-2 -5.255033042211e-2 2.924178814441e-2 -4.316901107409e-2 -4.755225189593e-2 4.874546395089e-2 -4.499973579831e-2 -1.999711408310e-2 -8.259855495993e-2 -9.357264677760e-3 3.066236023288e-2 -1.448594001103e-3 -3.114837573815e-2 -8.125985721637e-3 3.433598136078e-2 1.330486862907e-2 7.222468549991e-2 -1.068343029431e-3 3.699711636052e-2 -6.263315931790e-2 1.101073243439e-2 3.953556362139e-2 6.579542624232e-3 -8.158085682785e-3 -1.018314650879e-2 1.827642430834e-5 1.789271136252e-2 -2.197398075424e-2 -1.000630735000e-1 -3.885387239477e-3 
-4.776465792194e-2 3.347971282028e-2 5.038743962399e-2 -3.019858009571e-2 -8.244847788572e-3 2.384124971271e-2 2.578574834281e-3 1.495950066733e-2 -2.047401086955e-3 -1.427134120343e-3 -2.673159252997e-4 3.765926217715e-2 5.778980147169e-2 -4.166907698534e-2 2.440901884626e-2 -5.545669232599e-2 9.140371191679e-2 -4.436950716725e-3 2.237135406238e-2 -1.322239858041e-3 3.522291184500e-2 -4.706358938931e-2 3.746801273047e-3 2.588311846232e-3 -4.736173396692e-2 2.260147518798e-2 7.037119616238e-2 -4.726747832279e-2 -3.533953625444e-2 3.897486820025e-2 -3.740509735373e-2 3.000892150746e-2 2.940327779790e-2 9.852237818937e-2 1.520093183670e-2 3.417718254324e-2 -6.260136113010e-2 5.845099754376e-3 4.245688660498e-2 4.772639275336e-2 7.014130975325e-2 -1.617814589966e-2 4.280628249121e-2 1.920917009803e-2 -3.345182740684e-2 6.080577093594e-3 -7.980587764202e-2 2.697563068322e-2 1.341790014184e-2 2.380083120470e-2 3.440972479964e-2 -3.472268102600e-2 1.135197859979e-2 -3.040036518863e-2 3.632347647888e-3 
4.822864295484e-3 -4.006820449335e-2 1.300813375809e-2 2.551435452171e-2 2.728713641683e-2 -6.736860725662e-2 2.449766594120e-2 1.389596876177e-2 -1.930916874343e-2 4.378126042782e-2 -4.318067483433e-2 4.912168266171e-2 -3.320608661143e-2 -2.011351712071e-2 2.352243546955e-2 3.178289100423e-2 -3.193507586397e-2 2.494599402873e-2 3.321679093243e-2 -3.393445047951e-2 -5.048427632194e-2 2.009476475849e-2 4.723865035464e-2 -7.368349486338e-2 2.767367346717e-2 1.126906936398e-2 8.587519900851e-2 7.474688697459e-2 3.592219990664e-2 -3.256436298943e-2 -4.684372108456e-2 1.802188651465e-2 1.061691992250e-1 6.548012754981e-2 -1.175127337210e-2 7.874490791449e-5 -1.702945562789e-2 -2.734842055238e-2 1.386264692331e-2 -2.621032315152e-2 5.668452506545e-2 -4.846943557841e-2 4.028451504700e-2 4.499847548047e-2 3.706462665280e-2 1.039803459338e-2 2.180847541044e-2 -5.387719794480e-2 -2.447392582143e-3 -6.069759788688e-3 -5.970645558519e-3 -1.842500016328e-2 -2.244508275091e-2 7.361614809698e-2 4.392242723068e-3 
-3.627092721258e-3 3.262001012875e-2 1.107002368908e-2 -1.382532190983e-2 -4.842369702806e-2 -1.902755528154e-2 9.150830247620e-2 1.752172684195e-2 1.758919891283e-2 5.257255577739e-3 -8.761027989213e-2 2.643689598816e-2 -2.663109059174e-2 2.230168787023e-3 -5.592195824971e-2 3.407633320745e-2 1.899375129173e-2 -4.974199760016e-2 -2.356558002970e-2 -6.645303658793e-2 1.674658744470e-2 2.063910442999e-2 1.028420987255e-1 1.808640844952e-2 4.088930445862e-2 9.591952649318e-3 -6.149816913662e-2 5.408514690896e-2 -3.689083957650e-2 4.652981833476e-2 7.255111939391e-2 -3.603604919969e-2 6.444684153301e-2 2.391275049642e-2 2.475644020429e-2 -3.655469543412e-3 -6.378812325888e-2 1.217636155650e-2 -9.383003373058e-3 1.836468466938e-3 -1.084012764595e-2 2.876608626972e-2 1.600043074660e-2 3.099240516258e-2 -6.088393179683e-2 -3.219995235311e-2 3.844694875489e-2 1.112843571780e-2 -9.317985178493e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.054670784368e-2 3.968782030901e-3 1.254490986157e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.444812845081e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.116353582620e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.444812845081e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018443532586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939894187070e-1 5.093578258097e-1 4.625523587071e-1 7.583011091132e-1 4.549094824346e-1 5.046355820538e-1 1.818722090459e-1 4.888556863228e-1 4.933561769353e-2 3.297182701766e-2 5.105762654002e-3 3.076302174090e-2 4.579363128564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019883994896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996111967724e-1 5.056730128053e-1 4.673456770034e-1 7.608155643465e-1 4.546281239427e-1 4.754131884127e-1 1.833104929049e-1 5.108780225372e-1 4.613036979444e-2 2.655854510558e-2 5.343508884005e-3 3.529078902041e-2 4.888550336663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988608081044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868357104483e-1 5.875482645879e-1 3.900693624109e-1 5.830227683077e-1 3.944046668411e-1 5.411407078268e-1 3.033754600893e-1 5.125508448725e-1 5.032548444305e-2 6.370591740540e-2 6.124166377138e-2 5.843443661997e-2 5.595279341917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034081839800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133979789917e-1 4.997740561615e-1 4.637696721412e-1 7.612022991224e-1 4.869337259222e-1 5.017344221380e-1 1.876415603700e-1 4.600200126525e-1 4.873976696870e-2 2.990542015908e-2 1.036514581915e-2 2.549717838618e-2 4.510060096703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013003828248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934744153476e-1 5.100614848258e-1 4.516533857351e-1 7.606765179472e-1 4.572902373282e-1 5.071951854896e-1 1.836277268223e-1 4.881712010069e-1 4.788709463800e-2 3.203028469765e-2 5.314149507413e-3 2.885747296979e-2 4.676467193288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993056664049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950862842986e-1 5.844094769961e-1 3.956046408649e-1 5.918392862263e-1 3.943014595515e-1 4.973148557652e-1 2.922062643990e-1 5.571015321224e-1 5.663373283123e-2 5.722620367883e-2 5.969410488686e-2 6.213402146675e-2 4.950480096100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978922565970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941168760238e-1 5.863786423123e-1 3.962392104344e-1 5.785653620216e-1 3.855428288885e-1 5.063647251669e-1 2.867642120010e-1 5.641448307710e-1 5.295289642367e-2 4.997124113470e-2 6.473508429561e-2 6.369487578367e-2 4.945178071319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019087938162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890477397412e-1 5.114129301561e-1 4.575968980327e-1 7.639752403875e-1 4.616414149832e-1 4.985689002986e-1 1.875206372727e-1 4.852778780766e-1 4.771248226989e-2 3.252156051352e-2 6.252019708299e-3 3.035647292520e-2 4.720376379611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989657789129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773637438734e-1 5.191923310326e-1 4.522966692364e-1 7.534876049960e-1 4.330303470668e-1 5.009455046078e-1 1.787575296099e-1 5.116928165157e-1 4.744691402369e-2 3.160559201676e-2 3.018252238582e-3 3.396163741195e-2 4.685884649981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997570062146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746846581746e-1 5.208753962309e-1 4.419792471711e-1 7.498731756350e-1 4.503881762676e-1 5.059164440710e-1 1.812705903269e-1 5.045636769630e-1 4.661509859766e-2 3.517215363557e-2 3.180327539532e-3 3.447632169965e-2 4.857479583301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007803996242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922453128840e-1 5.117440229224e-1 4.298527447615e-1 7.455166343448e-1 4.724951506475e-1 5.157930533821e-1 1.887226656401e-1 4.858142342691e-1 4.638349680822e-2 3.487073448662e-2 6.614758659604e-3 2.857454618371e-2 4.917664125262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974170703134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920805979135e-1 5.855285868575e-1 3.991852735200e-1 5.674351675365e-1 3.861582793430e-1 5.456776338704e-1 2.959945613357e-1 5.240849252764e-1 4.909573293657e-2 5.810135627200e-2 6.915522860450e-2 5.101186642318e-2 5.066149324456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020184533793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970755695378e-1 5.070942592864e-1 4.601086503309e-1 7.692621230425e-1 4.543581087213e-1 5.010953058609e-1 1.785339824216e-1 4.909339031387e-1 4.848305382326e-2 3.223549060010e-2 3.943052002796e-3 3.017192965370e-2 4.688910537259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018297176974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979839709644e-1 5.068760521075e-1 4.642524919477e-1 7.555679586026e-1 4.602375441761e-1 4.773132553572e-1 1.845918780431e-1 5.092328319890e-1 4.525669546116e-2 2.721827540198e-2 5.051083389418e-3 3.574841323558e-2 4.896672629845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995217358129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887791349065e-1 5.849257858183e-1 3.911906376309e-1 5.963889379292e-1 3.989475664532e-1 5.379243727675e-1 3.019659069808e-1 5.052121298299e-1 5.141757460937e-2 6.260758225983e-2 5.767005257454e-2 6.039457994246e-2 5.779309642614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034717081779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133445993060e-1 4.995624910346e-1 4.635798826974e-1 7.643491277184e-1 4.788093694011e-1 4.995835629824e-1 1.892788159231e-1 4.659560905726e-1 4.836644397848e-2 3.012219114714e-2 9.734300516510e-3 2.581035321846e-2 4.621985328257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013658176918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951140019683e-1 5.096957267032e-1 4.533931421621e-1 7.588433427464e-1 4.656697914884e-1 5.050773307616e-1 1.822306535647e-1 4.824841795275e-1 4.738679213267e-2 3.289443281183e-2 5.268731710956e-3 2.873221578582e-2 4.686783555493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990604639232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960665089029e-1 5.832505781410e-1 3.883082175674e-1 5.993867892244e-1 3.961514725531e-1 4.989684313520e-1 2.906002332255e-1 5.540617092558e-1 5.788544194856e-2 5.841931814750e-2 5.680124742583e-2 6.069594803209e-2 5.000874345553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979043451869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938728120990e-1 5.856210775460e-1 4.037060602086e-1 5.672483412697e-1 3.894799615072e-1 5.018238243987e-1 2.943508547154e-1 5.618425167209e-1 5.159465772254e-2 4.762733630278e-2 6.865738241743e-2 6.451357350594e-2 4.870505345522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013244471761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887471066061e-1 5.120194997405e-1 4.602678972160e-1 7.517821498902e-1 4.628097846990e-1 4.994854448486e-1 1.937110325325e-1 4.825783713847e-1 4.794824331608e-2 3.093838883764e-2 7.447452935654e-3 2.929498380415e-2 4.621411595048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997184928122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778128263898e-1 5.189250687860e-1 4.469400458112e-1 7.604137859005e-1 4.442397446815e-1 5.066553795551e-1 1.740525550710e-1 5.041011664842e-1 4.796923460918e-2 3.239955406474e-2 1.883175282692e-3 3.481538238856e-2 4.697700909701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999763178401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818744345385e-1 5.166998288474e-1 4.438371399288e-1 7.560575450021e-1 4.515702021613e-1 4.999016737969e-1 1.782252184198e-1 5.060074516829e-1 4.554594039452e-2 3.333597056739e-2 2.952510056120e-3 3.486359121839e-2 4.889167178715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994846932322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775887533042e-1 5.195732749375e-1 4.378192126753e-1 7.486996863825e-1 4.496782999507e-1 5.052968291909e-1 1.807117838960e-1 5.080375906164e-1 4.554527581825e-2 3.335803058184e-2 2.890145908050e-3 3.565355402262e-2 4.999449503768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015293400334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943612173185e-1 5.096341787240e-1 4.488877737237e-1 7.573881632545e-1 4.813479541454e-1 5.054322103453e-1 1.857821631969e-1 4.722173814019e-1 4.702859369335e-2 3.214718020736e-2 7.213926141996e-3 2.714574587533e-2 4.670691230522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011260068335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967179432837e-1 5.086826305575e-1 4.483741528139e-1 7.459885340629e-1 4.678296588533e-1 5.041585981153e-1 1.883420707594e-1 4.886261236558e-1 4.711844582882e-2 3.401819913986e-2 6.029958307116e-3 2.793830378816e-2 4.743544916936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023697065943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980560769435e-1 5.058773874933e-1 4.639125605270e-1 7.727571861424e-1 4.542920177418e-1 4.791837350605e-1 1.778757605337e-1 5.097120622103e-1 4.647803749647e-2 2.660201103086e-2 4.425485091221e-3 3.534678909905e-2 4.917795657291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987003289900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904377267635e-1 5.883623605211e-1 3.845830975707e-1 5.723545323778e-1 4.143013398796e-1 5.445065019356e-1 2.959092819068e-1 5.131566304338e-1 4.808644828688e-2 6.346744763014e-2 6.464402337628e-2 5.322093038343e-2 5.397296883390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972836718353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879038957027e-1 5.908982177078e-1 3.951164633851e-1 5.851998736591e-1 3.736779182168e-1 5.471342170373e-1 2.831662984826e-1 5.305245988715e-1 5.156052446955e-2 5.531267209822e-2 5.836100954385e-2 6.202930848955e-2 5.195172068873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980588617629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946063227574e-1 5.830153864535e-1 3.909997179425e-1 5.843483671476e-1 3.973072679213e-1 5.448347250384e-1 2.933573364929e-1 5.137414362882e-1 4.994892712091e-2 5.843790930849e-2 6.441741551791e-2 5.354280325754e-2 5.203100238278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992078218165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926835816322e-1 5.829753423556e-1 3.977541432626e-1 5.877454664257e-1 3.959815863108e-1 5.349977527132e-1 3.005799095414e-1 5.129011870896e-1 5.082184836855e-2 6.339413142844e-2 6.097756851574e-2 5.655931199172e-2 5.470638852979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034561911547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138258079095e-1 4.989958198119e-1 4.664693703824e-1 7.757047197350e-1 4.663905003575e-1 4.756789794719e-1 1.758830025786e-1 5.011387515248e-1 4.689077800638e-2 2.662174365201e-2 6.944806709964e-3 3.134122904954e-2 4.867640235741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000440713769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745715249361e-1 5.187801745268e-1 4.454048602440e-1 7.525484969121e-1 4.462870105011e-1 4.995685024814e-1 1.840773875154e-1 5.097321261312e-1 4.661063670678e-2 3.442358918083e-2 2.245504753365e-3 3.777887885161e-2 4.841202102843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995379444980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775697104604e-1 5.181132903312e-1 4.527191157558e-1 7.511453247495e-1 4.342630755533e-1 4.997628503850e-1 1.818665311046e-1 5.131780246350e-1 4.737009324025e-2 3.332310897404e-2 3.136275690550e-3 3.581559654908e-2 4.711644755131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012274248173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900105722775e-1 5.117980013718e-1 4.423199169488e-1 7.526516510101e-1 4.673816520514e-1 5.159163528361e-1 1.868589696105e-1 4.811671560238e-1 4.973075134057e-2 3.509461668230e-2 5.456515046451e-3 2.798463715223e-2 4.590345582140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009793030964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934523673949e-1 5.100484045975e-1 4.435912225581e-1 7.572077392829e-1 4.623833564112e-1 5.153864091917e-1 1.828533935678e-1 4.820009605262e-1 4.992541905246e-2 3.393506901491e-2 5.153221097215e-3 2.838778697139e-2 4.546768129757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973126645536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904408657520e-1 5.870702038426e-1 3.939240593911e-1 5.741648080420e-1 3.854770270315e-1 5.454167247002e-1 2.930941344916e-1 5.264395345360e-1 5.030443991863e-2 5.790338830030e-2 6.462781393107e-2 5.309411306413e-2 5.116953253484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996466488818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799653379572e-1 5.165965563082e-1 4.568414190855e-1 7.518022324795e-1 4.444096855235e-1 4.995111003341e-1 1.848332625432e-1 4.968831128843e-1 4.861990641488e-2 3.564316934496e-2 3.707451552488e-3 3.244898779485e-2 4.520426659569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997463657874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805824821336e-1 5.165704957553e-1 4.447795602343e-1 7.619323264716e-1 4.499876243908e-1 4.994487902769e-1 1.773947777379e-1 5.032684815090e-1 4.664279302340e-2 3.260741898392e-2 3.039602799688e-3 3.394093215673e-2 4.726837240141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000066888254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772403063629e-1 5.191078635192e-1 4.438084543981e-1 7.581076242815e-1 4.541038755330e-1 5.040683127876e-1 1.765516033931e-1 5.014856483816e-1 4.661449930736e-2 3.479458031160e-2 2.194611372620e-3 3.388622917997e-2 4.810327942516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996496477236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808626775750e-1 5.170938546699e-1 4.521726683052e-1 7.607308884720e-1 4.390274790866e-1 5.005584418230e-1 1.742833052752e-1 5.072047995029e-1 4.766549232071e-2 3.513834216803e-2 2.060452038411e-3 3.299035715845e-2 4.670771884111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001147017048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829790295685e-1 5.150451182558e-1 4.493907115625e-1 7.679347042841e-1 4.467352377041e-1 4.965880233758e-1 1.722297432003e-1 5.052370535269e-1 4.624506956084e-2 3.526025539403e-2 2.220515115903e-3 3.348774322262e-2 4.779381227667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997945509059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854726254044e-1 5.145875990988e-1 4.494954445735e-1 7.666505423144e-1 4.500813054905e-1 5.065876073918e-1 1.663404727752e-1 4.949439911243e-1 4.842812242172e-2 3.566612510602e-2 2.012351554893e-3 3.236506632732e-2 4.531425547602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999977275321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834840406595e-1 5.151181579501e-1 4.436271032978e-1 7.679125460898e-1 4.513875076104e-1 5.101593349759e-1 1.687254884224e-1 4.955939705442e-1 4.872644733501e-2 3.589562461480e-2 1.705263948443e-3 3.212541211035e-2 4.551637776256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993297366330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776849866786e-1 5.177463028612e-1 4.507966074652e-1 7.489751187096e-1 4.439627620638e-1 5.045921293320e-1 1.865550412943e-1 4.975202089317e-1 4.892522615794e-2 3.573753086103e-2 3.144478717977e-3 3.189301458947e-2 4.576395866717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014179018638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905974454842e-1 5.109363111325e-1 4.787507508754e-1 7.509129074213e-1 4.407107792182e-1 4.659218507588e-1 1.925878310046e-1 5.219122722383e-1 4.574359158935e-2 2.497090518266e-2 7.038947643925e-3 3.562948747864e-2 4.846593861043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999782589831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770412122556e-1 5.186996659737e-1 4.468875703724e-1 7.617316941385e-1 4.464080461609e-1 5.016575441454e-1 1.753849043162e-1 5.057577591897e-1 4.727943115872e-2 3.328682606931e-2 2.023031384335e-3 3.606649719300e-2 4.755840747338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992933070660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807717317093e-1 5.182245254148e-1 4.497305571699e-1 7.455696530622e-1 4.453764340886e-1 4.986581641609e-1 1.831461048090e-1 5.074913905152e-1 4.694898437025e-2 3.245815514854e-2 4.129684219442e-3 3.318213889335e-2 4.724554709854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016817152452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998114545601e-1 5.045407759183e-1 4.922406550980e-1 7.452725720324e-1 4.484876701216e-1 4.538131299370e-1 1.975011118095e-1 5.139475188835e-1 4.526638600134e-2 2.508309318677e-2 8.694561199324e-3 3.469505505149e-2 4.746316865317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995638594706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761362824231e-1 5.191361487708e-1 4.472829274889e-1 7.456795712691e-1 4.407813804662e-1 5.072391575683e-1 1.879734982799e-1 5.042536331291e-1 4.866575102987e-2 3.597508669448e-2 3.580065165613e-3 3.293839391353e-2 4.599669850721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991458742450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752934561685e-1 5.216863130583e-1 4.412146122747e-1 7.488954795660e-1 4.435416831748e-1 5.057720867073e-1 1.788917276492e-1 5.113677341387e-1 4.773144429127e-2 3.269936246274e-2 2.580900436137e-3 3.383138974730e-2 4.795255277508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998252444907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754456325751e-1 5.198833238276e-1 4.512945667175e-1 7.501057398923e-1 4.389911335356e-1 5.002486934135e-1 1.800484958074e-1 5.134530304989e-1 4.714861542422e-2 3.216091591965e-2 2.785956743090e-3 3.883912058580e-2 4.784721996646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025970206275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060736875879e-1 5.001072866892e-1 4.794268554283e-1 7.758203174041e-1 4.521069593989e-1 4.645491503907e-1 1.782555778128e-1 5.076616895586e-1 4.582198342844e-2 2.649291896842e-2 6.678063677738e-3 3.522019249772e-2 4.775552343239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997418786098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781394392507e-1 5.185248692545e-1 4.455226683933e-1 7.580752533640e-1 4.462083955087e-1 5.037699591511e-1 1.787165611392e-1 5.048677444935e-1 4.705876915448e-2 3.428955446289e-2 2.263533428756e-3 3.248393249944e-2 4.749810599740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994561143111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816793582662e-1 5.167912408712e-1 4.441889500833e-1 7.590778464830e-1 4.454851016523e-1 5.055691221564e-1 1.759943887468e-1 5.032003443570e-1 4.782804468538e-2 3.362223166224e-2 2.671328045642e-3 3.186870821645e-2 4.658447788483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003879715214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834891675667e-1 5.153745565024e-1 4.550785851638e-1 7.534686954514e-1 4.463331614110e-1 4.997220096411e-1 1.777055581355e-1 5.042700796133e-1 4.815140758739e-2 3.312711240703e-2 3.230589793261e-3 3.733415592494e-2 4.659463601619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022647425567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029629143982e-1 5.033041214528e-1 4.850071635220e-1 7.572394970757e-1 4.528242504508e-1 4.609301486668e-1 1.891978748254e-1 5.100382048297e-1 4.538419819371e-2 2.518964545794e-2 7.846235280313e-3 3.506218667312e-2 4.766098474062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995848810168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812075680394e-1 5.167290410582e-1 4.503264132002e-1 7.547093717975e-1 4.448063672791e-1 5.031080275138e-1 1.787294979060e-1 5.015716176372e-1 4.818008673530e-2 3.478359675991e-2 3.015873628728e-3 3.241978118511e-2 4.626156742776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994663068173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807936715468e-1 5.179176963820e-1 4.472350373796e-1 7.608659021491e-1 4.489444950132e-1 5.008582836000e-1 1.715431786791e-1 5.044693348588e-1 4.684628850668e-2 3.280179902481e-2 2.063892673171e-3 3.263417750597e-2 4.768931085343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993128428044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791235830126e-1 5.184965848408e-1 4.496746821733e-1 7.522869749383e-1 4.467010074460e-1 4.975338822306e-1 1.804574114542e-1 5.048576726606e-1 4.732493769222e-2 3.231541630751e-2 3.788098209680e-3 3.379451753907e-2 4.677365953901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995739620629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794732112480e-1 5.167613054764e-1 4.610864389130e-1 7.475025478433e-1 4.449417713965e-1 4.926558398083e-1 1.890189293652e-1 4.978238268906e-1 4.817812364675e-2 3.466673313164e-2 5.368082992134e-3 3.306648812939e-2 4.519632178808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012660530827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890779627452e-1 5.117410859650e-1 4.753099726842e-1 7.581260605410e-1 4.472214373305e-1 4.666033718573e-1 1.869182745605e-1 5.164498763773e-1 4.550619909307e-2 2.576817668501e-2 6.812052661099e-3 3.469005447704e-2 4.843600584956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995967064755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785251036323e-1 5.183925735092e-1 4.447736644053e-1 7.527946223860e-1 4.500977028804e-1 5.071981822089e-1 1.787483456852e-1 5.001557040925e-1 4.801456313361e-2 3.452353601355e-2 2.832566562522e-3 3.369649077365e-2 4.621400947154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997888011356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803181137070e-1 5.174116603687e-1 4.468271719888e-1 7.667515639439e-1 4.496380023744e-1 5.051359749066e-1 1.708363265949e-1 4.986462143348e-1 4.837407426801e-2 3.375106508920e-2 2.021980318168e-3 3.184515019180e-2 4.633071326978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000955387189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766596008201e-1 5.191969709829e-1 4.525505410852e-1 7.573435785184e-1 4.468467791344e-1 4.942059626644e-1 1.815359620405e-1 5.053106749948e-1 4.616831287206e-2 3.563702523987e-2 3.333036012004e-3 3.414291429558e-2 4.802402852904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002706250474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825206350527e-1 5.155976340589e-1 4.471279461801e-1 7.593868837648e-1 4.523765700364e-1 4.977474998896e-1 1.766161894208e-1 5.043276485078e-1 4.645215235763e-2 3.359297935357e-2 2.815218299992e-3 3.629222053293e-2 4.785267301873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994333191457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751246202699e-1 5.200834775716e-1 4.416910189973e-1 7.495347968120e-1 4.386003848069e-1 5.108371369104e-1 1.817401829310e-1 5.087599263358e-1 4.845684386043e-2 3.450839950121e-2 2.523647512671e-3 3.570521910951e-2 4.676753683872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015725403782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967529399749e-1 5.080692307331e-1 4.386998307051e-1 7.568862050664e-1 4.738617526022e-1 5.133656194448e-1 1.874574327587e-1 4.785054384774e-1 4.798434446436e-2 3.432013113966e-2 5.890310200632e-3 2.683519235080e-2 4.709697586410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984792681936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876216591434e-1 5.871226198379e-1 3.865352804650e-1 5.819895451244e-1 3.959953785505e-1 5.484804533005e-1 2.976422568516e-1 5.162650503548e-1 5.106054863966e-2 6.117625209941e-2 6.151799464937e-2 5.554494134261e-2 5.384070157654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018084694460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904757524652e-1 5.108614674191e-1 4.765046090818e-1 7.551480790866e-1 4.467636308694e-1 4.696027177132e-1 1.891990466289e-1 5.146166581063e-1 4.581137704325e-2 2.533831965367e-2 6.730122610983e-3 3.872910077915e-2 4.830381300214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014297060330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887605931009e-1 5.135579934900e-1 4.714795332554e-1 7.621262726659e-1 4.341319787390e-1 4.751120080048e-1 1.762270238312e-1 5.271640502190e-1 4.661461204311e-2 2.601183693119e-2 4.397415337029e-3 3.921824164172e-2 4.949550107076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977754512139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907156153433e-1 5.875900314815e-1 3.817876455226e-1 5.794387823382e-1 3.904055377614e-1 5.512050148772e-1 2.931544994926e-1 5.229701735840e-1 5.062007485193e-2 5.985416655408e-2 6.399886366373e-2 5.300636573874e-2 5.300774093013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015660059016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947039047153e-1 5.081081642377e-1 4.406131758178e-1 7.580088484340e-1 4.736534504987e-1 5.108334948590e-1 1.889643956212e-1 4.798586545974e-1 4.705622906613e-2 3.377406283180e-2 6.230750165709e-3 2.665912680782e-2 4.719580136335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011594180871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920098543979e-1 5.088881718332e-1 4.577437686032e-1 7.601947687433e-1 4.502090162224e-1 5.024852193649e-1 1.855245328987e-1 4.923426605981e-1 4.876924823301e-2 3.158663807238e-2 6.395721728131e-3 2.924082925875e-2 4.620375091688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995789420949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763175476958e-1 5.199258970086e-1 4.369299109819e-1 7.533712894948e-1 4.530827354902e-1 5.069640826051e-1 1.766952259583e-1 5.072266253239e-1 4.610125355365e-2 3.378756219414e-2 2.366502154674e-3 3.394473688058e-2 4.907605160778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995532793793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776958790906e-1 5.185475930861e-1 4.372111172037e-1 7.580843317739e-1 4.566890073833e-1 5.061898383069e-1 1.757189957785e-1 5.017233639741e-1 4.589130023279e-2 3.377421384851e-2 2.785691354159e-3 3.270729879617e-2 4.851416296465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015845984556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972905946364e-1 5.088325716097e-1 4.625111643215e-1 7.538764532597e-1 4.521258363224e-1 5.098063159382e-1 1.818789601094e-1 4.861777468015e-1 5.009222272077e-2 3.491829804333e-2 4.838880246383e-3 2.795233934916e-2 4.554460119800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034850268440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082404248954e-1 5.059377570525e-1 4.668192146279e-1 7.597096177953e-1 4.905661363746e-1 5.010519867835e-1 1.818490135567e-1 4.590442873246e-1 4.922053548271e-2 3.004326441887e-2 1.143615068307e-2 2.483605737671e-2 4.609582206785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976504702793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906720543897e-1 5.885968554662e-1 3.951613048109e-1 5.644461079388e-1 3.985228046249e-1 5.172705730681e-1 2.874495716623e-1 5.561360296139e-1 5.232863529342e-2 4.942982707354e-2 6.532724821461e-2 6.253434152306e-2 4.862934911387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995783012326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971522167608e-1 5.844889483375e-1 3.895090194245e-1 5.915767591950e-1 4.019076005824e-1 5.102256319883e-1 2.913990227982e-1 5.449117484489e-1 5.776392423323e-2 6.024986498255e-2 5.704297416604e-2 6.086986492025e-2 4.868543648787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024241592336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010726590657e-1 5.065385737777e-1 4.637871158125e-1 7.553868010617e-1 4.583140896178e-1 5.033473653880e-1 1.816065649195e-1 4.891636790921e-1 4.949622377583e-2 3.405255010725e-2 4.431516735937e-3 2.975788910396e-2 4.728656387786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987986382039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984755497581e-1 5.816080989546e-1 3.990318546933e-1 5.977331219047e-1 3.804561682205e-1 5.368409251799e-1 2.931386904239e-1 5.221109728151e-1 5.233578091404e-2 5.644190481073e-2 5.606662194341e-2 5.920767487345e-2 5.453901754727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975740509135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848782054779e-1 5.915763667961e-1 3.842328037167e-1 5.516502193278e-1 4.141022235659e-1 5.467897840574e-1 3.030501350312e-1 5.154405242300e-1 4.692567886508e-2 6.318515102118e-2 6.907118751338e-2 5.153771345851e-2 5.330051607396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021028821216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000739572752e-1 5.051511607255e-1 4.691841055182e-1 7.634233299114e-1 4.525293730040e-1 4.744943029047e-1 1.832033411184e-1 5.101618252463e-1 4.598670150838e-2 2.632536548598e-2 5.910738015792e-3 3.554216397719e-2 4.904245652495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993781333775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769654577341e-1 5.184625111299e-1 4.551936674402e-1 7.527374674806e-1 4.424182544480e-1 4.956185231022e-1 1.815425854869e-1 5.057608757769e-1 4.771241292351e-2 3.093520090000e-2 3.537445537613e-3 3.634864315408e-2 4.654828866149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977999131571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871960431003e-1 5.904184885225e-1 3.846586472022e-1 5.641808314168e-1 4.147772853415e-1 5.480771741589e-1 2.915431295442e-1 5.181849509413e-1 4.721325772727e-2 6.128610968841e-2 6.605901517869e-2 5.054384676154e-2 5.386035198775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996914067192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016194463458e-1 5.801695212991e-1 4.016795195517e-1 5.940066025562e-1 3.934463932845e-1 5.330719550662e-1 2.949746518116e-1 5.159791343480e-1 5.147977358024e-2 5.794430487359e-2 5.946692582941e-2 5.874228337726e-2 5.433355526875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018991361437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005452815308e-1 5.044590495606e-1 4.947179485658e-1 7.510343663629e-1 4.492237393565e-1 4.500692111747e-1 1.936572011884e-1 5.145617606463e-1 4.516079250630e-2 2.425804760463e-2 8.200819937048e-3 3.566927648058e-2 4.743386652273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995407582711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854467897237e-1 5.155255944082e-1 4.510843624378e-1 7.543264039025e-1 4.485905332043e-1 4.953410479503e-1 1.779724515652e-1 5.041794754941e-1 4.687417981790e-2 3.188029679752e-2 3.501522863200e-3 3.360935684903e-2 4.707556769683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975207593284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835169346495e-1 5.919122096473e-1 3.977578473816e-1 5.608511985302e-1 3.950394854854e-1 5.423464966491e-1 2.982926806133e-1 5.263187379900e-1 4.816616858758e-2 5.881897029248e-2 6.683376189794e-2 5.302892173902e-2 5.232417982038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027651467544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036319793844e-1 5.081065272567e-1 4.396293251609e-1 7.641732981976e-1 5.071922135999e-1 5.151623812922e-1 1.781936444560e-1 4.515940549489e-1 4.847088935909e-2 3.131264042446e-2 1.050731283175e-2 2.366754880149e-2 4.600965183081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994717635657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786117665231e-1 5.172469775610e-1 4.560173512489e-1 7.453274166594e-1 4.401150385259e-1 5.045599181928e-1 1.877991109655e-1 4.986824363701e-1 4.957086289900e-2 3.536180170740e-2 3.496587883918e-3 3.261143385260e-2 4.531693326722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990839710498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770907007985e-1 5.193956976626e-1 4.490229713578e-1 7.515374893612e-1 4.446336986180e-1 5.023945233131e-1 1.785383116483e-1 5.045266780833e-1 4.764146433591e-2 3.315486946972e-2 3.263969936323e-3 3.315816751391e-2 4.648116839946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034650389872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170131307635e-1 4.975227161022e-1 4.673067657840e-1 7.528894661151e-1 4.803901654299e-1 4.946886304797e-1 1.974071257806e-1 4.673219553735e-1 4.830618661523e-2 2.754497909559e-2 1.195647426702e-2 2.721009346649e-2 4.509270059890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984738198264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817175680610e-1 5.890294456632e-1 3.952181991930e-1 5.807647364946e-1 3.933657827970e-1 5.366727104326e-1 3.042731784480e-1 5.152787940009e-1 5.062947273496e-2 6.174270106692e-2 6.039050033626e-2 5.962309999995e-2 5.603200903502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020996425825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032381986384e-1 5.042614511049e-1 4.774065394598e-1 7.531415213529e-1 4.554127827843e-1 4.664500138984e-1 1.897680416217e-1 5.089611979378e-1 4.569381502531e-2 2.590664831603e-2 6.845667132743e-3 3.551072235793e-2 4.839982619500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018802927057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979254443422e-1 5.058203750406e-1 4.691305463403e-1 7.551337212731e-1 4.499277559604e-1 4.901658961768e-1 1.940318415712e-1 4.943522856413e-1 4.798537833815e-2 3.048107805454e-2 6.791132185183e-3 3.119343965662e-2 4.586403247709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011820435221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904967387025e-1 5.101961530509e-1 4.588045102177e-1 7.537561849813e-1 4.485221433601e-1 4.967755136574e-1 1.944438755938e-1 4.952861563173e-1 4.804140949089e-2 3.099193983129e-2 7.084683578177e-3 3.117092751739e-2 4.625019892248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991107273780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941423646422e-1 5.822142112449e-1 3.935692498217e-1 5.890835574687e-1 3.959943746194e-1 4.829897478913e-1 2.981544438003e-1 5.670063251323e-1 5.436302621966e-2 5.195063129415e-2 6.427192270426e-2 6.550737108563e-2 5.186004785573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994159878800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043947756095e-1 5.780095890381e-1 4.011917409988e-1 5.919826729258e-1 4.052134652963e-1 4.762416116721e-1 2.978618873564e-1 5.547338615959e-1 5.455800568542e-2 5.165495948331e-2 6.370438839911e-2 6.422173394261e-2 5.039118679690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008699175685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915263949320e-1 5.105774113974e-1 4.572922347124e-1 7.521410510579e-1 4.454208989847e-1 4.994580176111e-1 1.932510462762e-1 4.947514712959e-1 4.863111285704e-2 3.239535405400e-2 6.366456741251e-3 3.083865566534e-2 4.604907009962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016247242029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887586778849e-1 5.121212937164e-1 4.651049588066e-1 7.575628115382e-1 4.416265076305e-1 4.810544772720e-1 1.847096003656e-1 5.226315192701e-1 4.636951399735e-2 2.638268593044e-2 4.836044065243e-3 3.601748792812e-2 4.907166362311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998452948947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754929200593e-1 5.205384202646e-1 4.332975443466e-1 7.559628090125e-1 4.466700377292e-1 5.111082614744e-1 1.792492548046e-1 5.083256449612e-1 4.718919550671e-2 3.417843624406e-2 2.394644126136e-3 3.548387372591e-2 4.856190669201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994900272480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754523895225e-1 5.205495222604e-1 4.453700043429e-1 7.516656344355e-1 4.422268016487e-1 5.013173485778e-1 1.811104654876e-1 5.098286278589e-1 4.672630328728e-2 3.375149889732e-2 3.283943260139e-3 3.512298396115e-2 4.849474893995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015555828855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944716250879e-1 5.087384544362e-1 4.630933973310e-1 7.601698582691e-1 4.441517138275e-1 4.823147008242e-1 1.817043666767e-1 5.189891123529e-1 4.615393448052e-2 2.652213707318e-2 4.676099147582e-3 3.565532886672e-2 4.891510048129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994957192256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747455868702e-1 5.210076127775e-1 4.449994416912e-1 7.523909501679e-1 4.425190792991e-1 5.092315246786e-1 1.780904766314e-1 5.067010972689e-1 4.831976669441e-2 3.423064912489e-2 2.276140804921e-3 3.343126947850e-2 4.701359676844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992867513480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750699652574e-1 5.203424321748e-1 4.448849223188e-1 7.511839619039e-1 4.369024847428e-1 5.043336731679e-1 1.793080767496e-1 5.155778146685e-1 4.757327293474e-2 3.324790222694e-2 2.494062163524e-3 3.427677674283e-2 4.767216842805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997052494806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784594149010e-1 5.176997707576e-1 4.462590834231e-1 7.623258477766e-1 4.429568016239e-1 5.029571196852e-1 1.740544590448e-1 5.079581377922e-1 4.697736911261e-2 3.304390319732e-2 1.996706567424e-3 3.483144372351e-2 4.753243720091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997689702220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800735656919e-1 5.176462484956e-1 4.432419690602e-1 7.615688632082e-1 4.444003274193e-1 5.080981662189e-1 1.715816586115e-1 5.074905224496e-1 4.699869416182e-2 3.299032722154e-2 1.638666867259e-3 3.424974653767e-2 4.771094627655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020263304846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964426324735e-1 5.073219478080e-1 4.657438906010e-1 7.619262511473e-1 4.513719018610e-1 5.034823928877e-1 1.809804941378e-1 4.882867842267e-1 5.002027524045e-2 3.493107669747e-2 5.102960244282e-3 2.879257202920e-2 4.586012549150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992851093340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745132839008e-1 5.198083362152e-1 4.356303228582e-1 7.520827350686e-1 4.524574782283e-1 5.123913408440e-1 1.815267536976e-1 4.993061793904e-1 4.729195328853e-2 3.577385552508e-2 2.910132478708e-3 3.180657427719e-2 4.735214756730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017605967485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974556974293e-1 5.065906117595e-1 4.539253294521e-1 7.493301547792e-1 4.792878486358e-1 5.072521605239e-1 1.925396172449e-1 4.698731837561e-1 4.760251642023e-2 3.252573509959e-2 7.247348951423e-3 2.804981727387e-2 4.592594615930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298696215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039462170578e-1 5.789016926932e-1 3.952259812908e-1 6.063020210515e-1 3.944457113447e-1 5.072481076071e-1 2.906389044296e-1 5.399828210272e-1 5.906216043445e-2 6.241889168713e-2 5.476484211681e-2 5.503094134997e-2 4.933040412504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017849448124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922828441357e-1 5.120926261048e-1 4.672857921402e-1 7.514920180774e-1 4.667600028589e-1 4.972808281735e-1 1.877194846426e-1 4.804814371920e-1 4.810578522165e-2 3.345790268546e-2 7.169867056394e-3 2.712331202069e-2 4.659754781421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978665006945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907771108915e-1 5.880376166222e-1 4.144792683963e-1 5.602698347886e-1 3.911488776041e-1 5.064576935531e-1 2.945513233971e-1 5.543845225850e-1 5.237068267635e-2 4.907247328574e-2 6.697403460513e-2 6.359641165451e-2 4.654515688528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994120071428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.010232613236e-1 5.809485357108e-1 3.969278150558e-1 6.006285251370e-1 3.928955491326e-1 5.117566298313e-1 2.893922657322e-1 5.407698997624e-1 5.817771304648e-2 6.132893843299e-2 5.610656940004e-2 5.535082807752e-2 4.881354078511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016972646283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981937548031e-1 5.057478588243e-1 4.555932840494e-1 7.504592745834e-1 4.834141333051e-1 5.056534693009e-1 1.925575603104e-1 4.645601288237e-1 4.745806485516e-2 3.292888980177e-2 7.786519124879e-3 2.725278615849e-2 4.536692234237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994144577434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827595554386e-1 5.166549840428e-1 4.494133614436e-1 7.595883089929e-1 4.437009033082e-1 5.018312310346e-1 1.728493366077e-1 5.065665301680e-1 4.729444457725e-2 3.170179034607e-2 2.328611417021e-3 3.229940619348e-2 4.715611386382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991752767438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774846843822e-1 5.189324813115e-1 4.371959333162e-1 7.504302216285e-1 4.488274497244e-1 5.082277947400e-1 1.817979690828e-1 5.048271611895e-1 4.611215975083e-2 3.306166731301e-2 3.008588784417e-3 3.317632230185e-2 4.867033391259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995147176557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792988539054e-1 5.188034117547e-1 4.401613736634e-1 7.500075356249e-1 4.542067219116e-1 5.058336653338e-1 1.801290881448e-1 5.025260727586e-1 4.581790175117e-2 3.339181040750e-2 3.442208971995e-3 3.289847639623e-2 4.863005593324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994218880845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771606129581e-1 5.190190033867e-1 4.492264307164e-1 7.547712386512e-1 4.396217621615e-1 5.068366212993e-1 1.771803480875e-1 5.056591772624e-1 4.818800486661e-2 3.360643237082e-2 2.632806046405e-3 3.348863531724e-2 4.682780772096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994100819890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831617328977e-1 5.163602326133e-1 4.479958548697e-1 7.609103055917e-1 4.461668621080e-1 4.994773674989e-1 1.717787001733e-1 5.068078534418e-1 4.659812934456e-2 3.243197605913e-2 2.102888075678e-3 3.254827870149e-2 4.776063851454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995621098677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818381469048e-1 5.169966067273e-1 4.448235091838e-1 7.605983051228e-1 4.482294845439e-1 5.071287671541e-1 1.719993302498e-1 5.031508785975e-1 4.745061808347e-2 3.229775881671e-2 1.725666048316e-3 3.216147064232e-2 4.722055660191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995194229534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791019019714e-1 5.177958889008e-1 4.488853578748e-1 7.549741597733e-1 4.470982016719e-1 5.030127516751e-1 1.789410647937e-1 5.018414442139e-1 4.772516471462e-2 3.267030221101e-2 2.858568907467e-3 3.364356907790e-2 4.664585374822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019385611648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999075581806e-1 5.062508204965e-1 4.795551381483e-1 7.530135049733e-1 4.494741335740e-1 4.662311320459e-1 1.876388158783e-1 5.149321521867e-1 4.551393738735e-2 2.522136398154e-2 6.365728333125e-3 3.657915117247e-2 4.870217529042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996748217209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770498716330e-1 5.193270299399e-1 4.433051453715e-1 7.546818154478e-1 4.478076865228e-1 5.073391031916e-1 1.785956432396e-1 5.037532869123e-1 4.824204914367e-2 3.366929678930e-2 2.513948969970e-3 3.374026026685e-2 4.672307978114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995048465745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805775449368e-1 5.172488847457e-1 4.500926495808e-1 7.571266091962e-1 4.426205053466e-1 5.019339047205e-1 1.771947831030e-1 5.043216078232e-1 4.792930955843e-2 3.346691926468e-2 2.791173228934e-3 3.314496986381e-2 4.659960437669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019278187475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994369637860e-1 5.067113478672e-1 4.530219172881e-1 7.546601024830e-1 4.795586969214e-1 5.000356536849e-1 1.871117518749e-1 4.769901345625e-1 4.708171483598e-2 3.297134246197e-2 6.384257872129e-3 2.840851867529e-2 4.690578516161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994086655753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957234399604e-1 5.845454662729e-1 3.897825075270e-1 5.914586177298e-1 4.074050645311e-1 5.372441731293e-1 2.920392103220e-1 5.119917231586e-1 4.955635961032e-2 6.311120224210e-2 5.804454368817e-2 5.707750649543e-2 5.610684108550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997240997995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747659863989e-1 5.204326145024e-1 4.487948689761e-1 7.574905765694e-1 4.429701563117e-1 4.998787608931e-1 1.800568652533e-1 5.062486152647e-1 4.772609695952e-2 3.423958258066e-2 2.279902318838e-3 3.513435384145e-2 4.722261812436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008611909079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876637085744e-1 5.142590142098e-1 4.759448041689e-1 7.534501306658e-1 4.423475865705e-1 4.663182126221e-1 1.854133939294e-1 5.215613110730e-1 4.568542929680e-2 2.498785949057e-2 6.426209963388e-3 3.564264811754e-2 4.891160039691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972975433013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936777401883e-1 5.877478337213e-1 3.999738105515e-1 5.714742174067e-1 3.863753467666e-1 5.438369212852e-1 2.852322926196e-1 5.272124426578e-1 5.005679914371e-2 5.560397050427e-2 6.429458182061e-2 5.684564657991e-2 5.064382976753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037513341852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156293374003e-1 4.976475686433e-1 4.732572337284e-1 7.714241207963e-1 4.709935648580e-1 4.708649479972e-1 1.817084936654e-1 4.957287317739e-1 4.635182729415e-2 2.670054158014e-2 9.252056448829e-3 2.951748702172e-2 4.843743064408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021859648288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936480676106e-1 5.098946093556e-1 4.483303372565e-1 7.706411566459e-1 4.706872318857e-1 5.007113104984e-1 1.749458261163e-1 4.871342101480e-1 4.734081213876e-2 3.666636687222e-2 4.890745765850e-3 2.902453593568e-2 4.794443805813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005833618892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826367577141e-1 5.143122180566e-1 4.431581885011e-1 7.721700530851e-1 4.528216439335e-1 5.016302030872e-1 1.728646472292e-1 5.002128632715e-1 4.655735654870e-2 3.434936287877e-2 1.702141491935e-3 3.572468311195e-2 4.769349998275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999786075253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780911325047e-1 5.173573350389e-1 4.467436448095e-1 7.512880012671e-1 4.525327874758e-1 4.994703218631e-1 1.841138672390e-1 5.018611270046e-1 4.676481673528e-2 3.507788343583e-2 3.054081352190e-3 3.590689017330e-2 4.752418635340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993066448935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766897280080e-1 5.200436484346e-1 4.459960973790e-1 7.502185540916e-1 4.414944468451e-1 5.097466455084e-1 1.800742145978e-1 5.027027719373e-1 4.919985832618e-2 3.387346928528e-2 2.457316273341e-3 3.440584285753e-2 4.616385539074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986800438668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876757712312e-1 5.874303112755e-1 3.838742106882e-1 5.927721634310e-1 3.887289358858e-1 5.482212082261e-1 2.902183391278e-1 5.233180517115e-1 5.075395910671e-2 6.181170656909e-2 5.936153847507e-2 5.740205313961e-2 5.523218980055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979163076608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939819514252e-1 5.864440734185e-1 3.907209884675e-1 5.786661803521e-1 3.940106463038e-1 5.474508600107e-1 2.880231845139e-1 5.212343339623e-1 5.014189615107e-2 5.848649626810e-2 6.390781195165e-2 5.452370482237e-2 5.157094896092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014125033429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916935337985e-1 5.116830062167e-1 4.707916720750e-1 7.624556638085e-1 4.450530507000e-1 4.714926026216e-1 1.804847551189e-1 5.192539717977e-1 4.628827707835e-2 2.559544505507e-2 5.312681198250e-3 3.516069916198e-2 4.885967479802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996520772070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770096176510e-1 5.188575919708e-1 4.467248789984e-1 7.528231764840e-1 4.450952706763e-1 5.063566411378e-1 1.794648089944e-1 5.056122067649e-1 4.796948799895e-2 3.340354348180e-2 2.455626015031e-3 3.400961051512e-2 4.673831138114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997819179215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782232938335e-1 5.186298424113e-1 4.408817068764e-1 7.583539575501e-1 4.442318537976e-1 5.087560959924e-1 1.761524290123e-1 5.087922224440e-1 4.724845315072e-2 3.310643376877e-2 1.876999687511e-3 3.343360615813e-2 4.813228453169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011982972948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905700876418e-1 5.112851667393e-1 4.406396784248e-1 7.543220904779e-1 4.706335574023e-1 5.142754737951e-1 1.843127244202e-1 4.845560904430e-1 4.802905185945e-2 3.353520647084e-2 5.188364861356e-3 2.769594382364e-2 4.693953658801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995113992352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775609680793e-1 5.191721062878e-1 4.492390613406e-1 7.538600544003e-1 4.393248058395e-1 5.081497448617e-1 1.774635820189e-1 5.056635204728e-1 4.854239753170e-2 3.371763849775e-2 2.584647762279e-3 3.334324549364e-2 4.649221976552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993638835966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809478150401e-1 5.180132692849e-1 4.404205815263e-1 7.511336307921e-1 4.516831890873e-1 5.045732497714e-1 1.787832931468e-1 5.042700762378e-1 4.576184065820e-2 3.322325998707e-2 3.191348621994e-3 3.289057917803e-2 4.874670263403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979310644077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915230048710e-1 5.865919015542e-1 4.241953791350e-1 5.581725605204e-1 3.879850089001e-1 4.971484232120e-1 2.961232156974e-1 5.590494203163e-1 5.132370587386e-2 4.637215117216e-2 6.974517329480e-2 6.397665348146e-2 4.710404604865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016694648430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934006253198e-1 5.108976845560e-1 4.626229895144e-1 7.522138496116e-1 4.642668454885e-1 5.007825743114e-1 1.868012655512e-1 4.839240060459e-1 4.764980104372e-2 3.213466662687e-2 7.034650774283e-3 2.828812368423e-2 4.667756590265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997950537089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756475854209e-1 5.198186668468e-1 4.451406687315e-1 7.590260557482e-1 4.426580321782e-1 5.065694444351e-1 1.756486227683e-1 5.090518731572e-1 4.766685271925e-2 3.461474460930e-2 1.727824283137e-3 3.273648859427e-2 4.764367759728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001776636131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804505430434e-1 5.159654083133e-1 4.499718991304e-1 7.643429740573e-1 4.434257687331e-1 5.039807089220e-1 1.761746452712e-1 5.028290610327e-1 4.816125228578e-2 3.519308380954e-2 2.255738839544e-3 3.279854971365e-2 4.622700297962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995775605581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769024864525e-1 5.187183676445e-1 4.389682291391e-1 7.540610874850e-1 4.508269820663e-1 5.109782480273e-1 1.797417310805e-1 4.996208290295e-1 4.765694112710e-2 3.584710785217e-2 2.783530654011e-3 3.263080572992e-2 4.703925929324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018565327997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950581331949e-1 5.073357032620e-1 4.642893329640e-1 7.662269663739e-1 4.483417012604e-1 5.038479152843e-1 1.802481981970e-1 4.896799253981e-1 4.962456595087e-2 3.349997517307e-2 5.627562575989e-3 2.921049270791e-2 4.557485565409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002542675465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819059174366e-1 5.164651411820e-1 4.518898645509e-1 7.616045210800e-1 4.400687855207e-1 5.079658296466e-1 1.734531171361e-1 5.029847262660e-1 4.949890107792e-2 3.671137937016e-2 1.807490566325e-3 3.282233784733e-2 4.536466378435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997424680180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763316612548e-1 5.194238849225e-1 4.448661333227e-1 7.596180163410e-1 4.468328271724e-1 5.038373810312e-1 1.741074230936e-1 5.071613619704e-1 4.717704111539e-2 3.585955265212e-2 1.878130392254e-3 3.266764793647e-2 4.766361897488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014681507132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913922718892e-1 5.111421205776e-1 4.434952738221e-1 7.533003420862e-1 4.755971377839e-1 5.111841494206e-1 1.853777347829e-1 4.810094024823e-1 4.782373226099e-2 3.377736509238e-2 6.102752772890e-3 2.738013699627e-2 4.709908716469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998629082900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803333824367e-1 5.173007110819e-1 4.406613140302e-1 7.603449227946e-1 4.455774548715e-1 5.070970821747e-1 1.750362728831e-1 5.081809115094e-1 4.676612197223e-2 3.356971727092e-2 1.847032115490e-3 3.360546946609e-2 4.830869029332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998115589025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807390606928e-1 5.168417263215e-1 4.424088145978e-1 7.619942081086e-1 4.479422450603e-1 5.057406974986e-1 1.727545932450e-1 5.065947013146e-1 4.694031201646e-2 3.339478264353e-2 1.790210618466e-3 3.324656119890e-2 4.772767570794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998663323794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794856021243e-1 5.176072199794e-1 4.430883549664e-1 7.576384124728e-1 4.414347672126e-1 5.074938552500e-1 1.774097517599e-1 5.103335509347e-1 4.786017265280e-2 3.255316876763e-2 2.040150253948e-3 3.440083842513e-2 4.731747899437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987557716452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901976254916e-1 5.861402741883e-1 4.011921293709e-1 5.896008680772e-1 3.853074128482e-1 5.377387548743e-1 2.922014008944e-1 5.227351718791e-1 5.117616028551e-2 5.883671661851e-2 5.839045347748e-2 6.015230986079e-2 5.388843858514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975443956634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888965644179e-1 5.881240673420e-1 3.795675606383e-1 5.745294425155e-1 4.004926170401e-1 5.531029849113e-1 2.888951324776e-1 5.237743730847e-1 4.829234558969e-2 6.123583857121e-2 6.472525990104e-2 5.107090624448e-2 5.273686390048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016774334193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920858094307e-1 5.096693114363e-1 4.631799463314e-1 7.659647572097e-1 4.479776987412e-1 4.803262735758e-1 1.788451991884e-1 5.174906083808e-1 4.660078693927e-2 2.654523390044e-2 4.465425210059e-3 3.444283593385e-2 4.918044791467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995195426442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753944082896e-1 5.199521730757e-1 4.498104165998e-1 7.533915996141e-1 4.429686015147e-1 5.004077741783e-1 1.784635236678e-1 5.081997349524e-1 4.750003901610e-2 3.501328166888e-2 2.371671102081e-3 3.459011283080e-2 4.713208993196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022289611800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011005458997e-1 5.056067482485e-1 4.609940674824e-1 7.654917752227e-1 4.557761437123e-1 4.807422773179e-1 1.757738893106e-1 5.128918287829e-1 4.623333518561e-2 2.698979809736e-2 3.463397595377e-3 3.702346722674e-2 5.020233771782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016136203129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980838783571e-1 5.077068012146e-1 4.422410243821e-1 7.635963924347e-1 4.688248921135e-1 5.109463221644e-1 1.771155225352e-1 4.852416796454e-1 4.861182535829e-2 3.336660111870e-2 3.863228939904e-3 2.940228802140e-2 4.713574684401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997528818012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786799898248e-1 5.177823073820e-1 4.491322144953e-1 7.614318105006e-1 4.394137372162e-1 5.057135668078e-1 1.762498974443e-1 5.051868060379e-1 4.846693519945e-2 3.410339221718e-2 2.284780552789e-3 3.288743989555e-2 4.619594043826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998603150738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797669116482e-1 5.174692354894e-1 4.416479845622e-1 7.637796505769e-1 4.499521467871e-1 5.039628536408e-1 1.719783174389e-1 5.064562470996e-1 4.668189849557e-2 3.451556482385e-2 1.741833006414e-3 3.255520776399e-2 4.809529940459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986342494914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838648161580e-1 5.879180975775e-1 4.014898059188e-1 5.860136013798e-1 3.845818063585e-1 5.357459697279e-1 2.993961841940e-1 5.212305555189e-1 5.166437556695e-2 6.010543188407e-2 5.987350513259e-2 6.026825015227e-2 5.419009534503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013878323269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960014062837e-1 5.082636605787e-1 4.500282994346e-1 7.545360324496e-1 4.668575014504e-1 5.033071196054e-1 1.839125820277e-1 4.884544523508e-1 4.738859989037e-2 3.263827689685e-2 5.228039640907e-3 2.966436757762e-2 4.759798508223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992516011345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772126993603e-1 5.195860940226e-1 4.423010335702e-1 7.532056193327e-1 4.454063937637e-1 5.079785122001e-1 1.785635869202e-1 5.049984869002e-1 4.796332973532e-2 3.314909924819e-2 2.664496280556e-3 3.267035573752e-2 4.681630427345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993013928475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770312986869e-1 5.186259097903e-1 4.497150383853e-1 7.544053652345e-1 4.373830242706e-1 5.017174740580e-1 1.798147358559e-1 5.112630972315e-1 4.783770726530e-2 3.231657028378e-2 2.729405848906e-3 3.332516622173e-2 4.684913534223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016605763196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953923470032e-1 5.085959355010e-1 4.448517469710e-1 7.520247617317e-1 4.779644329322e-1 5.093495751068e-1 1.887017408121e-1 4.779929164143e-1 4.738157720196e-2 3.367673365208e-2 6.837268867377e-3 2.687673097450e-2 4.695999602752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976061836910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882506812368e-1 5.873412823802e-1 3.830868658166e-1 5.692182449065e-1 4.086755226613e-1 5.486844859139e-1 2.964175135731e-1 5.158926567571e-1 4.832878921637e-2 6.100210668586e-2 6.604181957722e-2 5.138502480759e-2 5.173684337697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014779738057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937242274672e-1 5.098588202236e-1 4.646717273343e-1 7.591813141963e-1 4.459134831976e-1 4.803428169917e-1 1.796397856062e-1 5.192706389801e-1 4.652191072999e-2 2.637500282331e-2 4.859128208747e-3 3.554334071761e-2 4.887754158025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997788176649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783689707884e-1 5.186387367569e-1 4.437185616459e-1 7.560932190510e-1 4.420268610273e-1 5.068444298785e-1 1.793672269482e-1 5.062867270284e-1 4.818245211086e-2 3.348084170893e-2 2.606149925270e-3 3.502609153220e-2 4.714790824747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994564367315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776334520737e-1 5.189945368256e-1 4.440780928593e-1 7.589528895602e-1 4.449432107628e-1 5.091727916185e-1 1.733583468161e-1 5.057972736531e-1 4.771628808753e-2 3.243356255664e-2 1.811941074991e-3 3.258250292922e-2 4.708947849720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998412200435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799762062128e-1 5.172772131108e-1 4.460508510949e-1 7.579579806840e-1 4.446373424326e-1 5.033709147737e-1 1.782646944225e-1 5.070180306935e-1 4.690065905302e-2 3.294265690247e-2 2.558602244283e-3 3.361034852831e-2 4.784670028195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999843037152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800129086785e-1 5.168878539795e-1 4.528628368338e-1 7.556153842248e-1 4.427162525270e-1 4.979313789182e-1 1.797845608735e-1 5.081754724110e-1 4.744213017000e-2 3.295896885620e-2 3.217645513146e-3 3.509907653016e-2 4.713856763660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018471542151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959041917100e-1 5.078380634513e-1 4.804866702272e-1 7.533887126605e-1 4.469967603598e-1 4.654741456289e-1 1.875675111389e-1 5.189360002318e-1 4.543880447829e-2 2.525925243645e-2 6.545074620116e-3 3.614318471345e-2 4.849317049389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994485447007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792036551261e-1 5.185363368404e-1 4.397141935389e-1 7.505627459074e-1 4.474885709086e-1 5.056281885950e-1 1.796553985451e-1 5.083703951803e-1 4.622075520175e-2 3.292591679340e-2 2.832784784583e-3 3.433201252046e-2 4.901449306469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994561394432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798482340100e-1 5.179243745713e-1 4.465187078743e-1 7.592865270409e-1 4.411707973042e-1 5.070336726554e-1 1.723072095570e-1 5.084786406436e-1 4.786993277146e-2 3.235786775962e-2 1.906503154842e-3 3.294103231074e-2 4.691789477872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998409417315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813957065283e-1 5.162110750336e-1 4.520764389131e-1 7.599488954378e-1 4.454531252875e-1 5.010975853796e-1 1.759973377974e-1 5.027114812807e-1 4.786182363711e-2 3.230415908437e-2 2.617045614097e-3 3.432939925199e-2 4.640534406987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997451537593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821239699313e-1 5.165931093993e-1 4.447497461004e-1 7.607435593607e-1 4.451494784094e-1 5.045138710051e-1 1.741964980099e-1 5.070914668133e-1 4.727609758125e-2 3.214006687449e-2 2.539595462126e-3 3.301293432593e-2 4.732114431959e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994316411603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209042973003e0 4.039895952990e-1 1.170608013699e0 1.137171036348e0 1.873341721415e0 1.445771310690e-1 7.667473407567e-2 -6.903573867543e-2 5.232737424342e-3 1.693267034411e-2 1.259213498400e-2 9.631281026486e-3 3.558121589395e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990797330592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210226658551e0 4.031290373503e-1 1.692429215799e0 1.130328948742e0 1.357046472426e0 -1.365104683398e-2 7.460078224358e-2 8.939200944896e-2 3.921817328861e-3 1.130187437146e-2 1.252396512444e-2 1.483601434568e-2 4.711581694755e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981797784292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198900384707e0 4.098337521722e-1 1.694839890340e0 1.127001554860e0 1.343954688607e0 -1.133710122021e-2 7.578924332838e-2 9.522299514382e-2 3.854582122639e-3 1.141184541112e-2 1.278230362180e-2 1.499350004959e-2 4.550145148347e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999664603375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218871454657e0 3.986074371025e-1 1.176877210851e0 1.140408568245e0 1.874712784699e0 1.381854143030e-1 7.506685210888e-2 -7.047218757548e-2 5.150415448295e-3 1.699898798484e-2 1.221409243452e-2 9.620485956419e-3 3.423087159165e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995550531328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225524360263e0 3.949487807684e-1 1.691242956505e0 1.140516075514e0 1.350099638060e0 -1.428421809358e-2 7.380201694195e-2 8.678461218913e-2 4.001269670158e-3 1.108537328417e-2 1.247456780365e-2 1.461635665293e-2 4.738741769039e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988307753386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207323057854e0 4.043405997511e-1 1.696214228889e0 1.126650289886e0 1.346173556182e0 -1.221547153747e-2 7.644488107613e-2 9.541684723769e-2 4.193530445256e-3 1.120902068943e-2 1.289256444253e-2 1.481781690866e-2 4.846831561350e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995015137259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227574109757e0 3.945236863299e-1 1.171242023112e0 1.139263672912e0 1.870235851352e0 1.393517934478e-1 7.405378593987e-2 -6.802679914614e-2 4.897226326395e-3 1.658594762536e-2 1.254608171658e-2 9.149805705944e-3 3.617952179723e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993283906030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218456488012e0 4.007852072839e-1 1.658202109632e0 1.125253924332e0 1.394109902712e0 -4.802141628015e-3 7.645317869059e-2 7.683684090799e-2 3.758037161244e-3 1.149741412543e-2 1.239090970058e-2 1.549688707296e-2 4.845148027091e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955106122215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.166062540349e0 4.280680793675e-1 1.133299673432e0 1.110051834475e0 1.842627035743e0 1.842909815750e-1 8.680756089471e-2 -4.729342223942e-2 5.319259865058e-3 1.735581446729e-2 1.485625502196e-2 9.542176054722e-3 4.118333209012e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990353360870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214924263470e0 4.023672782516e-1 1.668740712113e0 1.121142169190e0 1.380805488168e0 -6.731966398632e-3 7.895470891298e-2 8.193947994322e-2 3.894660236793e-3 1.147644372103e-2 1.237064507660e-2 1.561022334504e-2 4.859254839664e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979744033132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203190853117e0 4.086441244706e-1 1.680530825092e0 1.116471262943e0 1.366907773312e0 -7.298364256500e-3 7.701569062131e-2 8.688988816727e-2 3.709308627717e-3 1.146022375069e-2 1.259227780396e-2 1.520694626440e-2 4.423223218739e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979960545293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196240322566e0 4.114437230210e-1 1.700538284316e0 1.115094847757e0 1.339316823122e0 -1.034061760451e-2 7.819603953755e-2 1.010738167301e-1 4.057138323624e-3 1.132763884053e-2 1.320182706260e-2 1.502745287944e-2 4.783248741690e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972364730441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192193425195e0 4.144799663084e-1 1.684188551638e0 1.112409770248e0 1.344739742938e0 -6.383223299957e-3 7.966106334905e-2 1.025563334027e-1 4.082495034742e-3 1.147763348966e-2 1.309438046932e-2 1.516059186067e-2 4.703999807434e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967862000938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181119764223e0 4.199830691676e-1 1.678650025873e0 1.109670011132e0 1.343360700170e0 -1.555399070554e-3 8.142447198812e-2 1.061176588531e-1 4.092208418453e-3 1.148419845011e-2 1.356726633385e-2 1.511777597627e-2 4.830249423283e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003144712272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236758963474e0 3.892233611446e-1 1.694554568738e0 1.143818203896e0 1.360178481531e0 -1.767356220764e-2 7.110339750975e-2 7.899090447579e-2 3.854338349374e-3 1.100322196826e-2 1.215697583660e-2 1.446953284686e-2 4.706324710007e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986225119849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212898158962e0 4.020227686053e-1 1.168843263676e0 1.126925685152e0 1.858137211777e0 1.517278696206e-1 7.755477488939e-2 -6.009050272868e-2 5.233096942149e-3 1.665055126493e-2 1.320378437989e-2 9.184446602836e-3 3.934010705323e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986039385369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211067413463e0 4.029782357046e-1 1.172403251775e0 1.128061186534e0 1.857706658255e0 1.518531441910e-1 7.618679067233e-2 -6.233555871068e-2 5.205221591918e-3 1.651843914180e-2 1.324554957675e-2 9.249224368273e-3 3.899828806909e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966121048286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177831022722e0 4.213776669197e-1 1.671145774221e0 1.120387790666e0 1.336136859442e0 1.565231446073e-3 8.132844262189e-2 1.070303208337e-1 4.215208359366e-3 1.162273984721e-2 1.351102052463e-2 1.511799695806e-2 4.850973724307e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.903155984317e-2" y3="-1.895231020725e-2" z3="5.294895573090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188023112365e0" y3="6.836104092986e-1" z3="-3.835063846075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155769693500e0" y3="2.125961771353e0" z3="-2.960105643129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.448963898774e-2" y3="2.882232619521e0" z3="6.190999153022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523969156628e0" y3="-3.855378968937e-3" z3="9.356363764934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277652174852e0" y3="6.782674527968e-1" z3="-1.960019788648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284528942947e0" y3="2.182549687737e0" z3="-1.176076282658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515853793444e0" y3="2.865013507049e0" z3="2.065828225521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959001414576e0" y3="1.557449068259e-2" z3="8.009735986207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718850502377e0" y3="7.183977287130e-1" z3="5.800193968876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695296423748e0" y3="2.144303574866e0" z3="7.983736923586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909089772796e0" y3="2.890601664134e0" z3="-1.409807817266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380827697354e0" y3="-1.646987706313e-2" z3="-1.336595972660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186774041699e0" y3="6.886144447071e-1" z3="-7.489536653631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203984547854e0" y3="2.140633810782e0" z3="-3.071876998076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401510270192e0" y3="2.881049069059e0" z3="5.580447269987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883541955543e0" y3="-1.753556552698e-2" z3="1.105097816724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648797313294e0" y3="6.849351769509e-1" z3="-2.115461539322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656075627984e0" y3="2.192898591714e0" z3="-8.562794612622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869609794183e0" y3="2.859816578702e0" z3="3.449044893439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230293271983e1" y3="-9.196545076457e-3" z3="1.986487966521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106780176999e1" y3="7.020324049604e-1" z3="1.983048632334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106541954387e1" y3="2.142513226060e0" z3="3.229664159519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227219967398e1" y3="2.866797407629e0" z3="3.503307629769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471378012726e1" y3="1.052530460137e-2" z3="-2.163229384777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351421359605e1" y3="6.986037975289e-1" z3="9.169601311002e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347385514575e1" y3="2.157188431358e0" z3="-7.250833195754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474791749019e1" y3="2.905131718935e0" z3="-8.825009991967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724071754192e1" y3="-2.894266976046e-2" z3="-2.760336255070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594746662441e1" y3="7.369701574053e-1" z3="-3.333073483776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599797553281e1" y3="2.165091138134e0" z3="-4.783249753479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719133468450e1" y3="2.825575798353e0" z3="3.572371185846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969496188668e1" y3="1.664824638338e-2" z3="5.709173829641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846508319511e1" y3="7.283190188414e-1" z3="-5.664985872082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842348021251e1" y3="2.103060600074e0" z3="-4.913784453481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965311418129e1" y3="2.858522550699e0" z3="-2.245840306983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270547755402e-2" y3="4.241262638867e0" z3="2.872205779055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238426811302e0" y3="4.953275281684e0" z3="3.087114855366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231263632071e0" y3="6.379849473014e0" z3="4.240820989547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.823745020287e-3" y3="7.088506925156e0" z3="4.389751390076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497139518339e0" y3="4.274559814736e0" z3="3.729979546195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251476392890e0" y3="4.976590104555e0" z3="4.043707216209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233143398324e0" y3="6.376749992905e0" z3="4.331338842041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464358844191e0" y3="7.106102470560e0" z3="3.398931711317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939552237933e0" y3="4.290049234826e0" z3="2.489720818428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718601701838e0" y3="4.980243978774e0" z3="3.977950306396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725305528163e0" y3="6.402152789131e0" z3="3.126119172615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923171241741e0" y3="7.070245934097e0" z3="7.421972909293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390182118069e0" y3="4.251410981250e0" z3="2.505186720661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150606275006e0" y3="4.970625139726e0" z3="2.558237312711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163141236170e0" y3="6.386577541080e0" z3="1.669201129796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383958784966e0" y3="7.061246702779e0" z3="7.145923376467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846728071586e0" y3="4.261859743360e0" z3="4.929264790800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616166834208e0" y3="4.966724411020e0" z3="3.945093601013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609278721385e0" y3="6.369703042171e0" z3="2.727262732790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850211971769e0" y3="7.059876294300e0" z3="2.134309787071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229164764873e1" y3="4.263324902321e0" z3="4.816812170889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107200954690e1" y3="4.975937250556e0" z3="5.558870564992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105614667776e1" y3="6.392317204398e0" z3="4.177559052202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230440747119e1" y3="7.119888002223e0" z3="3.487633616987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475994336469e1" y3="4.307742355540e0" z3="2.861296592654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354259779653e1" y3="4.989996492443e0" z3="4.406212743710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354021581094e1" y3="6.400872716049e0" z3="4.525259811195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476831727345e1" y3="7.098163424478e0" z3="3.480126451680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722128069091e1" y3="4.262640902200e0" z3="1.200682977792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598400644696e1" y3="4.987358931283e0" z3="2.213009098382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597766158698e1" y3="6.387104431121e0" z3="2.255081987973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718295633547e1" y3="7.126142854324e0" z3="-1.054346556882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967302819573e1" y3="4.261953371801e0" z3="1.572252577287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843260367755e1" y3="4.931262406032e0" z3="1.601066262707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848111413865e1" y3="6.368398900532e0" z3="-5.287979527920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968425267671e1" y3="7.096606173588e0" z3="2.791456068421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.440104676965e-2" y3="8.488160148218e0" z3="2.880875143580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232118673801e0" y3="9.217054926293e0" z3="2.874866792877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231087905822e0" y3="1.065390321362e1" z3="2.262421335818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.231386110285e-2" y3="1.138287380958e1" z3="8.793721718709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444387909726e0" y3="8.474746510092e0" z3="1.673217465741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201800514979e0" y3="9.171284197253e0" z3="-4.500029289837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223933498981e0" y3="1.065456803035e1" z3="-1.694636078172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491806902334e0" y3="1.135838216120e1" z3="9.116462367250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893033534760e0" y3="8.473045826038e0" z3="-3.371337842464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630483167028e0" y3="9.218562021149e0" z3="-1.991578910123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684470993753e0" y3="1.065875901728e1" z3="7.729587765262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913109815219e0" y3="1.134213856249e1" z3="2.215113988947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410621141810e0" y3="8.488166916684e0" z3="-2.331049731836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153019685504e0" y3="9.253276786774e0" z3="-3.516792411899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146734607661e0" y3="1.065145152776e1" z3="8.553797684592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361685615926e0" y3="1.131947333034e1" z3="2.479203936943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835006783498e0" y3="8.463414850956e0" z3="-1.795803527692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622380554765e0" y3="9.228299626687e0" z3="5.115090390995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614297378252e0" y3="1.059777896602e1" z3="1.871903781719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858142852676e0" y3="1.131687128831e1" z3="2.325164417314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232348081717e1" y3="8.462242293003e0" z3="2.462747375557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111104436781e1" y3="9.211496252194e0" z3="-2.877110170077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108021063135e1" y3="1.064975894265e1" z3="3.449407308593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228577601060e1" y3="1.134725960456e1" z3="1.076611095146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479490544640e1" y3="8.500841879076e0" z3="1.224271578631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356097381847e1" y3="9.138063183102e0" z3="-2.301280229408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353813871538e1" y3="1.068994599074e1" z3="-2.392399403832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731987631e1" y3="1.137888243615e1" z3="4.608867909010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721819468868e1" y3="8.553463686370e0" z3="1.458166150730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599030495014e1" y3="9.236886433361e0" z3="1.088162887638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182887720e1" y3="1.066351630109e1" z3="4.941681004315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722523347169e1" y3="1.133583192188e1" z3="1.098636734996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966056697751e1" y3="8.505454519314e0" z3="2.872707091638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842533815861e1" y3="9.224781185358e0" z3="2.343409305589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842832113678e1" y3="1.065161175427e1" z3="2.473871180964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966915501717e1" y3="1.136662360565e1" z3="2.612720850066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.074924968297e-3" y3="1.275713512774e1" z3="3.359661551400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205891438836e0" y3="1.350086539196e1" z3="1.525799169177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222492300378e0" y3="1.490098845128e1" z3="4.086112443774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.384191937975e-2" y3="1.562869868787e1" z3="-3.408579354500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491600705374e0" y3="1.275724144991e1" z3="1.564961818108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262703914689e0" y3="1.344279233055e1" z3="-2.153348232357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287322923623e0" y3="1.491113607564e1" z3="-3.407896212560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498436322144e0" y3="1.562728710280e1" z3="6.361088783061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913019202219e0" y3="1.275416444558e1" z3="3.643071608948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692564330279e0" y3="1.347099787349e1" z3="2.802836523591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687016058473e0" y3="1.490442220917e1" z3="2.498112032205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919046145311e0" y3="1.559916205416e1" z3="3.223527609462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376786047000e0" y3="1.274477657325e1" z3="3.838649054971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152921710977e0" y3="1.346216168111e1" z3="4.085003803722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158314159348e0" y3="1.487651245705e1" z3="3.547323845789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380352583114e0" y3="1.554948780330e1" z3="2.012138222290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848268179130e0" y3="1.272865383113e1" z3="3.069308358806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601301553960e0" y3="1.345019332728e1" z3="3.292970295906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585251377009e0" y3="1.484631321529e1" z3="1.954084100179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806094213794e0" y3="1.556446062608e1" z3="-1.856731171242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229332874889e1" y3="1.273998405717e1" z3="3.090964475963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106425333955e1" y3="1.341603407452e1" z3="2.800131134007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109456442836e1" y3="1.482569537445e1" z3="-9.698743296515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233178118144e1" y3="1.556335185158e1" z3="3.668779670493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472953993815e1" y3="1.277680786580e1" z3="2.007939337375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352316096566e1" y3="1.346860251906e1" z3="2.881330378484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352323337399e1" y3="1.490079378969e1" z3="2.189878339256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476575626192e1" y3="1.563094128767e1" z3="2.753499632287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725717975931e1" y3="1.277695378890e1" z3="-8.894926627484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596761341250e1" y3="1.352090343002e1" z3="-2.176218160806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599284513334e1" y3="1.494092483854e1" z3="2.895453257433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563949769e1" y3="1.562064658937e1" z3="3.225976060561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967923209729e1" y3="1.278572087662e1" z3="2.550769156930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847543596294e1" y3="1.350995250250e1" z3="2.089610144123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845848965085e1" y3="1.490526351170e1" z3="2.653505771704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969009583555e1" y3="1.561129763686e1" z3="2.024274158469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.979980061749e-3" y3="1.710032681940e1" z3="-1.642853122483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226596376582e0" y3="1.776453635466e1" z3="2.179710591702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209257473134e0" y3="1.917366013026e1" z3="2.758779716639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.770328106091e-2" y3="1.986646906291e1" z3="2.097764151158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481174881364e0" y3="1.702894466688e1" z3="1.671633380292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271904348927e0" y3="1.777129310911e1" z3="9.845686602828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271337234428e0" y3="1.914695535256e1" z3="2.089194784983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508932574814e0" y3="1.986158538918e1" z3="2.250964239739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911407303994e0" y3="1.700139525165e1" z3="2.591297225711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713994908940e0" y3="1.772758014413e1" z3="2.820722945398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726216383899e0" y3="1.915624897845e1" z3="2.527684677230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955305732023e0" y3="1.987049552574e1" z3="1.881603190632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394782673911e0" y3="1.697194730407e1" z3="-1.553019744549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127564365645e0" y3="1.772738283309e1" z3="-7.492625666194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167565464556e0" y3="1.916757576360e1" z3="1.366066475424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385856581889e0" y3="1.984749364470e1" z3="1.030753421250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847785159977e0" y3="1.703125360897e1" z3="-1.712311203230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639582795110e0" y3="1.772864648233e1" z3="3.059076434012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631809104650e0" y3="1.912629059199e1" z3="9.472406976943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859454000100e0" y3="1.983113240034e1" z3="1.399822100238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230183345856e1" y3="1.698316541004e1" z3="-2.898740663293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106119465658e1" y3="1.771751965188e1" z3="-4.302545029155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108114887152e1" y3="1.911837043825e1" z3="9.521174776967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231167034641e1" y3="1.984789765590e1" z3="1.141887447798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478573525239e1" y3="1.702268960884e1" z3="1.954812671375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357991886931e1" y3="1.773715511529e1" z3="-1.957104538961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354447601714e1" y3="1.917506466503e1" z3="3.119299957060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475652164366e1" y3="1.987104820083e1" z3="4.170571680193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722081858472e1" y3="1.703210942593e1" z3="3.643596507702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599571359288e1" y3="1.773830620438e1" z3="2.824203230356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599867000872e1" y3="1.915272426006e1" z3="1.218144994943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721292599639e1" y3="1.983227271338e1" z3="9.016989060232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968596656361e1" y3="1.704743388329e1" z3="2.646664663111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845399219148e1" y3="1.774489803141e1" z3="3.500973754430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844512653325e1" y3="1.915649291938e1" z3="2.633848745119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967720312001e1" y3="1.987695516209e1" z3="2.241275871088e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.101999397614e-1" y3="1.648575914248e1" z3="-1.498227234228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.667776282858e0" y3="1.730534110925e1" z3="-1.372950942612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302360635894e1" y3="1.734140876823e1" z3="-1.501649155450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403490743572e0" y3="1.409472220628e1" z3="-1.538569111408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043058551945e1" y3="1.508596497565e1" z3="-1.398861008571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659125261123e1" y3="1.320938830190e1" z3="-1.311203102599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.191086040989e0" y3="9.849179127476e0" z3="-1.374515036299e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.881870664684e0" y3="8.916749822868e0" z3="-1.551188357722e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355118729782e1" y3="9.916791321445e0" z3="-1.456719069698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103890488492e0" y3="8.787699515914e0" z3="-1.521959895627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042806448925e1" y3="8.783917885035e0" z3="-1.496798649190e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786866585839e1" y3="6.734139923799e0" z3="-1.330270390807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.803953343424e0" y3="2.577273069545e0" z3="-1.511981587686e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489419537119e0" y3="2.623963733882e0" z3="-1.455793626008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400730638948e1" y3="2.632382748166e0" z3="-1.345353037984e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306459059148e0" y3="1.470777133085e0" z3="-1.411772198814e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.741911426022e0" y3="1.513551530938e0" z3="-1.390627985696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659959532097e1" y3="2.826763844659e-1" z3="-1.541652631959e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.019,-.019,.0529;-1.188,.6836,-.0384;-1.1558,2.126,-.296;.0345,2.8822,.0619;2.524,-.0039,.0936;1.2777,.6783,-.196;1.2845,2.1825,-.1176;2.5159,2.865,.2066;4.959,.0156,.0801;3.7189,.7184,.058;3.6953,2.1443,.0798;4.9091,2.8906,-.141;7.3808,-.0165,-.0134;6.1868,.6886,-.0749;6.204,2.1406,-.3072;7.4015,2.881,.0558;9.8835,-.0175,.1105;8.6488,.6849,-.2115;8.6561,2.1929,-.0856;9.8696,2.8598,.3449;12.3029,-.0092,.1986;11.0678,.702,.1983;11.0654,2.1425,.323;12.2722,2.8668,.3503;14.7138,.0105,-.0216;13.5142,.6986,.0917;13.4739,2.1572,-.0725;14.7479,2.9051,-.0883;17.2407,-.0289,-.276;15.9475,.737,-.3333;15.998,2.1651,-.0478;17.1913,2.8256,.0357;19.695,.0166,.0571;18.4651,.7283,-.0566;18.4235,2.1031,-.0491;19.6531,2.8585,-.2246;.0127,4.2413,.2872;-1.2384,4.9533,.3087;-1.2313,6.3798,.4241;-.0068,7.0885,.439;2.4971,4.2746,.373;1.2515,4.9766,.4044;1.2331,6.3767,.4331;2.4644,7.1061,.3399;4.9396,4.29,.249;3.7186,4.9802,.3978;3.7253,6.4022,.3126;4.9232,7.0702,.0742;7.3902,4.2514,.2505;6.1506,4.9706,.2558;6.1631,6.3866,.1669;7.384,7.0612,.0715;9.8467,4.2619,.4929;8.6162,4.9667,.3945;8.6093,6.3697,.2727;9.8502,7.0599,.2134;12.2916,4.2633,.4817;11.072,4.9759,.5559;11.0561,6.3923,.4178;12.3044,7.1199,.3488;14.7599,4.3077,.2861;13.5426,4.99,.4406;13.5402,6.4009,.4525;14.7683,7.0982,.348;17.2213,4.2626,.1201;15.984,4.9874,.2213;15.9777,6.3871,.2255;17.183,7.1261,-.1054;19.673,4.262,.1572;18.4326,4.9313,.1601;18.4811,6.3684,-.0529;19.6843,7.0966,.2791;-.0344,8.4882,.2881;-1.2321,9.2171,.2875;-1.2311,10.6539,.2262;-.0223,11.3829,.0879;2.4444,8.4747,.1673;1.2018,9.1713,-.045;1.2239,10.6546,-.1695;2.4918,11.3584,.0912;4.893,8.473,-.3371;3.6305,9.2186,-.1992;3.6845,10.6588,.0773;4.9131,11.3421,.2215;7.4106,8.4882,-.2331;6.153,9.2533,-.3517;6.1467,10.6515,.0855;7.3617,11.3195,.2479;9.835,8.4634,-.1796;8.6224,9.2283,.0512;8.6143,10.5978,.1872;9.8581,11.3169,.2325;12.3235,8.4622,.0246;11.111,9.2115,-.2877;11.0802,10.6498,.0345;12.2858,11.3473,.1077;14.7949,8.5008,.1224;13.561,9.1381,-.2301;13.5381,10.6899,-.2392;14.7773,11.3789,.0461;17.2182,8.5535,.1458;15.9903,9.2369,.1088;15.9918,10.6635,.0494;17.2252,11.3358,.1099;19.6606,8.5055,.2873;18.4253,9.2248,.2343;18.4283,10.6516,.2474;19.6692,11.3666,.2613;-.0061,12.7571,.0336;-1.2059,13.5009,.1526;-1.2225,14.901,.0409;-.0138,15.6287,-.3409;2.4916,12.7572,.1565;1.2627,13.4428,-.2153;1.2873,14.9111,-.3408;2.4984,15.6273,.0636;4.913,12.7542,.3643;3.6926,13.471,.2803;3.687,14.9044,.2498;4.919,15.5992,.3224;7.3768,12.7448,.3839;6.1529,13.4622,.4085;6.1583,14.8765,.3547;7.3804,15.5495,.2012;9.8483,12.7287,.3069;8.6013,13.4502,.3293;8.5853,14.8463,.1954;9.8061,15.5645,-.1857;12.2933,12.74,.3091;11.0643,13.416,.28;11.0946,14.8257,-.097;12.3318,15.5634,.0367;14.7295,12.7768,.2008;13.5232,13.4686,.2881;13.5232,14.9008,.219;14.7658,15.6309,.2753;17.2572,12.777,-.0889;15.9676,13.5209,-.0218;15.9928,14.9409,.2895;17.2156,15.6206,.3226;19.6792,12.7857,.2551;18.4754,13.51,.209;18.4585,14.9053,.2654;19.6901,15.6113,.2024;.008,17.1003,-.1643;-1.2266,17.7645,.218;-1.2093,19.1737,.2759;.0277,19.8665,.2098;2.4812,17.0289,.1672;1.2719,17.7713,.0985;1.2713,19.147,.2089;2.5089,19.8616,.2251;4.9114,17.0014,.2591;3.714,17.7276,.2821;3.7262,19.1562,.2528;4.9553,19.8705,.1882;7.3948,16.9719,-.1553;6.1276,17.7274,-.0749;6.1676,19.1676,.1366;7.3859,19.8475,.1031;9.8478,17.0313,-.0171;8.6396,17.7286,.0306;8.6318,19.1263,.0947;9.8595,19.8311,.14;12.3018,16.9832,-.2899;11.0612,17.7175,-.043;11.0811,19.1184,.0952;12.3117,19.8479,.1142;14.7857,17.0227,.1955;13.5799,17.7372,-.1957;13.5445,19.1751,.0312;14.7565,19.871,.0417;17.2208,17.0321,.3644;15.9957,17.7383,.2824;15.9987,19.1527,.1218;17.2129,19.8323,.0902;19.686,17.0474,.2647;18.454,17.7449,.3501;18.4451,19.1565,.2634;19.6772,19.877,.2241;-.1102,16.4858,-1.4982;6.6678,17.3053,-1.373;13.0236,17.3414,-1.5016;1.4035,14.0947,-1.5386;10.4306,15.086,-1.3989;16.5913,13.2094,-1.3112;1.1911,9.8492,-1.3745;6.8819,8.9167,-1.5512;13.5512,9.9168,-1.4567;4.1039,8.7877,-1.522;10.4281,8.7839,-1.4968;17.8687,6.7341,-1.3303;-1.804,2.5773,-1.512;5.4894,2.624,-1.4558;14.0073,2.6324,-1.3454;1.3065,1.4708,-1.4118;8.7419,1.5136,-1.3906;16.5996,.2827,-1.5417;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="118">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.903155984317e-2" y3="-1.895231020725e-2" z3="5.294895573090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188023112365e0" y3="6.836104092986e-1" z3="-3.835063846075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155769693500e0" y3="2.125961771353e0" z3="-2.960105643129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.448963898774e-2" y3="2.882232619521e0" z3="6.190999153022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523969156628e0" y3="-3.855378968937e-3" z3="9.356363764934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277652174852e0" y3="6.782674527968e-1" z3="-1.960019788648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284528942947e0" y3="2.182549687737e0" z3="-1.176076282658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515853793444e0" y3="2.865013507049e0" z3="2.065828225521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959001414576e0" y3="1.557449068259e-2" z3="8.009735986207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718850502377e0" y3="7.183977287130e-1" z3="5.800193968876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.695296423748e0" y3="2.144303574866e0" z3="7.983736923586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909089772796e0" y3="2.890601664134e0" z3="-1.409807817266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380827697354e0" y3="-1.646987706313e-2" z3="-1.336595972660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186774041699e0" y3="6.886144447071e-1" z3="-7.489536653631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.203984547854e0" y3="2.140633810782e0" z3="-3.071876998076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401510270192e0" y3="2.881049069059e0" z3="5.580447269987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883541955543e0" y3="-1.753556552698e-2" z3="1.105097816724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648797313294e0" y3="6.849351769509e-1" z3="-2.115461539322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656075627984e0" y3="2.192898591714e0" z3="-8.562794612622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.869609794183e0" y3="2.859816578702e0" z3="3.449044893439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230293271983e1" y3="-9.196545076457e-3" z3="1.986487966521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106780176999e1" y3="7.020324049604e-1" z3="1.983048632334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106541954387e1" y3="2.142513226060e0" z3="3.229664159519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227219967398e1" y3="2.866797407629e0" z3="3.503307629769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471378012726e1" y3="1.052530460137e-2" z3="-2.163229384777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351421359605e1" y3="6.986037975289e-1" z3="9.169601311002e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347385514575e1" y3="2.157188431358e0" z3="-7.250833195754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474791749019e1" y3="2.905131718935e0" z3="-8.825009991967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724071754192e1" y3="-2.894266976046e-2" z3="-2.760336255070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594746662441e1" y3="7.369701574053e-1" z3="-3.333073483776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599797553281e1" y3="2.165091138134e0" z3="-4.783249753479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719133468450e1" y3="2.825575798353e0" z3="3.572371185846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969496188668e1" y3="1.664824638338e-2" z3="5.709173829641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846508319511e1" y3="7.283190188414e-1" z3="-5.664985872082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842348021251e1" y3="2.103060600074e0" z3="-4.913784453481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965311418129e1" y3="2.858522550699e0" z3="-2.245840306983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270547755402e-2" y3="4.241262638867e0" z3="2.872205779055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.238426811302e0" y3="4.953275281684e0" z3="3.087114855366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231263632071e0" y3="6.379849473014e0" z3="4.240820989547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.823745020287e-3" y3="7.088506925156e0" z3="4.389751390076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497139518339e0" y3="4.274559814736e0" z3="3.729979546195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251476392890e0" y3="4.976590104555e0" z3="4.043707216209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233143398324e0" y3="6.376749992905e0" z3="4.331338842041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.464358844191e0" y3="7.106102470560e0" z3="3.398931711317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.939552237933e0" y3="4.290049234826e0" z3="2.489720818428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718601701838e0" y3="4.980243978774e0" z3="3.977950306396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725305528163e0" y3="6.402152789131e0" z3="3.126119172615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923171241741e0" y3="7.070245934097e0" z3="7.421972909293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390182118069e0" y3="4.251410981250e0" z3="2.505186720661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150606275006e0" y3="4.970625139726e0" z3="2.558237312711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163141236170e0" y3="6.386577541080e0" z3="1.669201129796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383958784966e0" y3="7.061246702779e0" z3="7.145923376467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846728071586e0" y3="4.261859743360e0" z3="4.929264790800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616166834208e0" y3="4.966724411020e0" z3="3.945093601013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609278721385e0" y3="6.369703042171e0" z3="2.727262732790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850211971769e0" y3="7.059876294300e0" z3="2.134309787071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229164764873e1" y3="4.263324902321e0" z3="4.816812170889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107200954690e1" y3="4.975937250556e0" z3="5.558870564992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105614667776e1" y3="6.392317204398e0" z3="4.177559052202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230440747119e1" y3="7.119888002223e0" z3="3.487633616987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475994336469e1" y3="4.307742355540e0" z3="2.861296592654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354259779653e1" y3="4.989996492443e0" z3="4.406212743710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354021581094e1" y3="6.400872716049e0" z3="4.525259811195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476831727345e1" y3="7.098163424478e0" z3="3.480126451680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722128069091e1" y3="4.262640902200e0" z3="1.200682977792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598400644696e1" y3="4.987358931283e0" z3="2.213009098382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597766158698e1" y3="6.387104431121e0" z3="2.255081987973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718295633547e1" y3="7.126142854324e0" z3="-1.054346556882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967302819573e1" y3="4.261953371801e0" z3="1.572252577287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843260367755e1" y3="4.931262406032e0" z3="1.601066262707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848111413865e1" y3="6.368398900532e0" z3="-5.287979527920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968425267671e1" y3="7.096606173588e0" z3="2.791456068421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.440104676965e-2" y3="8.488160148218e0" z3="2.880875143580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232118673801e0" y3="9.217054926293e0" z3="2.874866792877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231087905822e0" y3="1.065390321362e1" z3="2.262421335818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.231386110285e-2" y3="1.138287380958e1" z3="8.793721718709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444387909726e0" y3="8.474746510092e0" z3="1.673217465741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201800514979e0" y3="9.171284197253e0" z3="-4.500029289837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223933498981e0" y3="1.065456803035e1" z3="-1.694636078172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491806902334e0" y3="1.135838216120e1" z3="9.116462367250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893033534760e0" y3="8.473045826038e0" z3="-3.371337842464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630483167028e0" y3="9.218562021149e0" z3="-1.991578910123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684470993753e0" y3="1.065875901728e1" z3="7.729587765262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913109815219e0" y3="1.134213856249e1" z3="2.215113988947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410621141810e0" y3="8.488166916684e0" z3="-2.331049731836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153019685504e0" y3="9.253276786774e0" z3="-3.516792411899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146734607661e0" y3="1.065145152776e1" z3="8.553797684592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361685615926e0" y3="1.131947333034e1" z3="2.479203936943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835006783498e0" y3="8.463414850956e0" z3="-1.795803527692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622380554765e0" y3="9.228299626687e0" z3="5.115090390995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614297378252e0" y3="1.059777896602e1" z3="1.871903781719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858142852676e0" y3="1.131687128831e1" z3="2.325164417314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232348081717e1" y3="8.462242293003e0" z3="2.462747375557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111104436781e1" y3="9.211496252194e0" z3="-2.877110170077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108021063135e1" y3="1.064975894265e1" z3="3.449407308593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228577601060e1" y3="1.134725960456e1" z3="1.076611095146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479490544640e1" y3="8.500841879076e0" z3="1.224271578631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356097381847e1" y3="9.138063183102e0" z3="-2.301280229408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353813871538e1" y3="1.068994599074e1" z3="-2.392399403832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731987631e1" y3="1.137888243615e1" z3="4.608867909010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721819468868e1" y3="8.553463686370e0" z3="1.458166150730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599030495014e1" y3="9.236886433361e0" z3="1.088162887638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182887720e1" y3="1.066351630109e1" z3="4.941681004315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722523347169e1" y3="1.133583192188e1" z3="1.098636734996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966056697751e1" y3="8.505454519314e0" z3="2.872707091638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842533815861e1" y3="9.224781185358e0" z3="2.343409305589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842832113678e1" y3="1.065161175427e1" z3="2.473871180964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966915501717e1" y3="1.136662360565e1" z3="2.612720850066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.074924968297e-3" y3="1.275713512774e1" z3="3.359661551400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205891438836e0" y3="1.350086539196e1" z3="1.525799169177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222492300378e0" y3="1.490098845128e1" z3="4.086112443774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.384191937975e-2" y3="1.562869868787e1" z3="-3.408579354500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491600705374e0" y3="1.275724144991e1" z3="1.564961818108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262703914689e0" y3="1.344279233055e1" z3="-2.153348232357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.287322923623e0" y3="1.491113607564e1" z3="-3.407896212560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498436322144e0" y3="1.562728710280e1" z3="6.361088783061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913019202219e0" y3="1.275416444558e1" z3="3.643071608948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692564330279e0" y3="1.347099787349e1" z3="2.802836523591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687016058473e0" y3="1.490442220917e1" z3="2.498112032205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919046145311e0" y3="1.559916205416e1" z3="3.223527609462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376786047000e0" y3="1.274477657325e1" z3="3.838649054971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152921710977e0" y3="1.346216168111e1" z3="4.085003803722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158314159348e0" y3="1.487651245705e1" z3="3.547323845789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380352583114e0" y3="1.554948780330e1" z3="2.012138222290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848268179130e0" y3="1.272865383113e1" z3="3.069308358806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601301553960e0" y3="1.345019332728e1" z3="3.292970295906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585251377009e0" y3="1.484631321529e1" z3="1.954084100179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806094213794e0" y3="1.556446062608e1" z3="-1.856731171242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229332874889e1" y3="1.273998405717e1" z3="3.090964475963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106425333955e1" y3="1.341603407452e1" z3="2.800131134007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109456442836e1" y3="1.482569537445e1" z3="-9.698743296515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233178118144e1" y3="1.556335185158e1" z3="3.668779670493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472953993815e1" y3="1.277680786580e1" z3="2.007939337375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352316096566e1" y3="1.346860251906e1" z3="2.881330378484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352323337399e1" y3="1.490079378969e1" z3="2.189878339256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476575626192e1" y3="1.563094128767e1" z3="2.753499632287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725717975931e1" y3="1.277695378890e1" z3="-8.894926627484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596761341250e1" y3="1.352090343002e1" z3="-2.176218160806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599284513334e1" y3="1.494092483854e1" z3="2.895453257433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563949769e1" y3="1.562064658937e1" z3="3.225976060561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967923209729e1" y3="1.278572087662e1" z3="2.550769156930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847543596294e1" y3="1.350995250250e1" z3="2.089610144123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845848965085e1" y3="1.490526351170e1" z3="2.653505771704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969009583555e1" y3="1.561129763686e1" z3="2.024274158469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.979980061749e-3" y3="1.710032681940e1" z3="-1.642853122483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226596376582e0" y3="1.776453635466e1" z3="2.179710591702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209257473134e0" y3="1.917366013026e1" z3="2.758779716639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.770328106091e-2" y3="1.986646906291e1" z3="2.097764151158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481174881364e0" y3="1.702894466688e1" z3="1.671633380292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271904348927e0" y3="1.777129310911e1" z3="9.845686602828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271337234428e0" y3="1.914695535256e1" z3="2.089194784983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.508932574814e0" y3="1.986158538918e1" z3="2.250964239739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911407303994e0" y3="1.700139525165e1" z3="2.591297225711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.713994908940e0" y3="1.772758014413e1" z3="2.820722945398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726216383899e0" y3="1.915624897845e1" z3="2.527684677230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955305732023e0" y3="1.987049552574e1" z3="1.881603190632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.394782673911e0" y3="1.697194730407e1" z3="-1.553019744549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.127564365645e0" y3="1.772738283309e1" z3="-7.492625666194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167565464556e0" y3="1.916757576360e1" z3="1.366066475424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385856581889e0" y3="1.984749364470e1" z3="1.030753421250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847785159977e0" y3="1.703125360897e1" z3="-1.712311203230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639582795110e0" y3="1.772864648233e1" z3="3.059076434012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631809104650e0" y3="1.912629059199e1" z3="9.472406976943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859454000100e0" y3="1.983113240034e1" z3="1.399822100238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230183345856e1" y3="1.698316541004e1" z3="-2.898740663293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106119465658e1" y3="1.771751965188e1" z3="-4.302545029155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108114887152e1" y3="1.911837043825e1" z3="9.521174776967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231167034641e1" y3="1.984789765590e1" z3="1.141887447798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478573525239e1" y3="1.702268960884e1" z3="1.954812671375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357991886931e1" y3="1.773715511529e1" z3="-1.957104538961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354447601714e1" y3="1.917506466503e1" z3="3.119299957060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475652164366e1" y3="1.987104820083e1" z3="4.170571680193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722081858472e1" y3="1.703210942593e1" z3="3.643596507702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599571359288e1" y3="1.773830620438e1" z3="2.824203230356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599867000872e1" y3="1.915272426006e1" z3="1.218144994943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721292599639e1" y3="1.983227271338e1" z3="9.016989060232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968596656361e1" y3="1.704743388329e1" z3="2.646664663111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845399219148e1" y3="1.774489803141e1" z3="3.500973754430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844512653325e1" y3="1.915649291938e1" z3="2.633848745119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967720312001e1" y3="1.987695516209e1" z3="2.241275871088e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.101999397614e-1" y3="1.648575914248e1" z3="-1.498227234228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.667776282858e0" y3="1.730534110925e1" z3="-1.372950942612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302360635894e1" y3="1.734140876823e1" z3="-1.501649155450e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403490743572e0" y3="1.409472220628e1" z3="-1.538569111408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043058551945e1" y3="1.508596497565e1" z3="-1.398861008571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659125261123e1" y3="1.320938830190e1" z3="-1.311203102599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.191086040989e0" y3="9.849179127476e0" z3="-1.374515036299e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.881870664684e0" y3="8.916749822868e0" z3="-1.551188357722e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355118729782e1" y3="9.916791321445e0" z3="-1.456719069698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103890488492e0" y3="8.787699515914e0" z3="-1.521959895627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042806448925e1" y3="8.783917885035e0" z3="-1.496798649190e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786866585839e1" y3="6.734139923799e0" z3="-1.330270390807e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.803953343424e0" y3="2.577273069545e0" z3="-1.511981587686e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489419537119e0" y3="2.623963733882e0" z3="-1.455793626008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400730638948e1" y3="2.632382748166e0" z3="-1.345353037984e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306459059148e0" y3="1.470777133085e0" z3="-1.411772198814e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.741911426022e0" y3="1.513551530938e0" z3="-1.390627985696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659959532097e1" y3="2.826763844659e-1" z3="-1.541652631959e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.019,-.019,.0529;-1.188,.6836,-.0384;-1.1558,2.126,-.296;.0345,2.8822,.0619;2.524,-.0039,.0936;1.2777,.6783,-.196;1.2845,2.1825,-.1176;2.5159,2.865,.2066;4.959,.0156,.0801;3.7189,.7184,.058;3.6953,2.1443,.0798;4.9091,2.8906,-.141;7.3808,-.0165,-.0134;6.1868,.6886,-.0749;6.204,2.1406,-.3072;7.4015,2.881,.0558;9.8835,-.0175,.1105;8.6488,.6849,-.2115;8.6561,2.1929,-.0856;9.8696,2.8598,.3449;12.3029,-.0092,.1986;11.0678,.702,.1983;11.0654,2.1425,.323;12.2722,2.8668,.3503;14.7138,.0105,-.0216;13.5142,.6986,.0917;13.4739,2.1572,-.0725;14.7479,2.9051,-.0883;17.2407,-.0289,-.276;15.9475,.737,-.3333;15.998,2.1651,-.0478;17.1913,2.8256,.0357;19.695,.0166,.0571;18.4651,.7283,-.0566;18.4235,2.1031,-.0491;19.6531,2.8585,-.2246;.0127,4.2413,.2872;-1.2384,4.9533,.3087;-1.2313,6.3798,.4241;-.0068,7.0885,.439;2.4971,4.2746,.373;1.2515,4.9766,.4044;1.2331,6.3767,.4331;2.4644,7.1061,.3399;4.9396,4.29,.249;3.7186,4.9802,.3978;3.7253,6.4022,.3126;4.9232,7.0702,.0742;7.3902,4.2514,.2505;6.1506,4.9706,.2558;6.1631,6.3866,.1669;7.384,7.0612,.0715;9.8467,4.2619,.4929;8.6162,4.9667,.3945;8.6093,6.3697,.2727;9.8502,7.0599,.2134;12.2916,4.2633,.4817;11.072,4.9759,.5559;11.0561,6.3923,.4178;12.3044,7.1199,.3488;14.7599,4.3077,.2861;13.5426,4.99,.4406;13.5402,6.4009,.4525;14.7683,7.0982,.348;17.2213,4.2626,.1201;15.984,4.9874,.2213;15.9777,6.3871,.2255;17.183,7.1261,-.1054;19.673,4.262,.1572;18.4326,4.9313,.1601;18.4811,6.3684,-.0529;19.6843,7.0966,.2791;-.0344,8.4882,.2881;-1.2321,9.2171,.2875;-1.2311,10.6539,.2262;-.0223,11.3829,.0879;2.4444,8.4747,.1673;1.2018,9.1713,-.045;1.2239,10.6546,-.1695;2.4918,11.3584,.0912;4.893,8.473,-.3371;3.6305,9.2186,-.1992;3.6845,10.6588,.0773;4.9131,11.3421,.2215;7.4106,8.4882,-.2331;6.153,9.2533,-.3517;6.1467,10.6515,.0855;7.3617,11.3195,.2479;9.835,8.4634,-.1796;8.6224,9.2283,.0512;8.6143,10.5978,.1872;9.8581,11.3169,.2325;12.3235,8.4622,.0246;11.111,9.2115,-.2877;11.0802,10.6498,.0345;12.2858,11.3473,.1077;14.7949,8.5008,.1224;13.561,9.1381,-.2301;13.5381,10.6899,-.2392;14.7773,11.3789,.0461;17.2182,8.5535,.1458;15.9903,9.2369,.1088;15.9918,10.6635,.0494;17.2252,11.3358,.1099;19.6606,8.5055,.2873;18.4253,9.2248,.2343;18.4283,10.6516,.2474;19.6692,11.3666,.2613;-.0061,12.7571,.0336;-1.2059,13.5009,.1526;-1.2225,14.901,.0409;-.0138,15.6287,-.3409;2.4916,12.7572,.1565;1.2627,13.4428,-.2153;1.2873,14.9111,-.3408;2.4984,15.6273,.0636;4.913,12.7542,.3643;3.6926,13.471,.2803;3.687,14.9044,.2498;4.919,15.5992,.3224;7.3768,12.7448,.3839;6.1529,13.4622,.4085;6.1583,14.8765,.3547;7.3804,15.5495,.2012;9.8483,12.7287,.3069;8.6013,13.4502,.3293;8.5853,14.8463,.1954;9.8061,15.5645,-.1857;12.2933,12.74,.3091;11.0643,13.416,.28;11.0946,14.8257,-.097;12.3318,15.5634,.0367;14.7295,12.7768,.2008;13.5232,13.4686,.2881;13.5232,14.9008,.219;14.7658,15.6309,.2753;17.2572,12.777,-.0889;15.9676,13.5209,-.0218;15.9928,14.9409,.2895;17.2156,15.6206,.3226;19.6792,12.7857,.2551;18.4754,13.51,.209;18.4585,14.9053,.2654;19.6901,15.6113,.2024;.008,17.1003,-.1643;-1.2266,17.7645,.218;-1.2093,19.1737,.2759;.0277,19.8665,.2098;2.4812,17.0289,.1672;1.2719,17.7713,.0985;1.2713,19.147,.2089;2.5089,19.8616,.2251;4.9114,17.0014,.2591;3.714,17.7276,.2821;3.7262,19.1562,.2528;4.9553,19.8705,.1882;7.3948,16.9719,-.1553;6.1276,17.7274,-.0749;6.1676,19.1676,.1366;7.3859,19.8475,.1031;9.8478,17.0313,-.0171;8.6396,17.7286,.0306;8.6318,19.1263,.0947;9.8595,19.8311,.14;12.3018,16.9832,-.2899;11.0612,17.7175,-.043;11.0811,19.1184,.0952;12.3117,19.8479,.1142;14.7857,17.0227,.1955;13.5799,17.7372,-.1957;13.5445,19.1751,.0312;14.7565,19.871,.0417;17.2208,17.0321,.3644;15.9957,17.7383,.2824;15.9987,19.1527,.1218;17.2129,19.8323,.0902;19.686,17.0474,.2647;18.454,17.7449,.3501;18.4451,19.1565,.2634;19.6772,19.877,.2241;-.1102,16.4858,-1.4982;6.6678,17.3053,-1.373;13.0236,17.3414,-1.5016;1.4035,14.0947,-1.5386;10.4306,15.086,-1.3989;16.5913,13.2094,-1.3112;1.1911,9.8492,-1.3745;6.8819,8.9167,-1.5512;13.5512,9.9168,-1.4567;4.1039,8.7877,-1.522;10.4281,8.7839,-1.4968;17.8687,6.7341,-1.3303;-1.804,2.5773,-1.512;5.4894,2.624,-1.4558;14.0073,2.6324,-1.3454;1.3065,1.4708,-1.4118;8.7419,1.5136,-1.3906;16.5996,.2827,-1.5417;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4661054</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2828570</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0259062</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4828516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4527549</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0517866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4617798</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3788788</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0339628</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4603632</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4375649</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0351888</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4591327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4544031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325513</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4590654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4567374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317550</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4589468</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4575046</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316536</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4590913</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4580493</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316193</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4589871</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4585512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316012</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.458829</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-6.634618491171e-2 -1.293102417293e-1 1.106977594233e-2 8.431748616343e-2 1.019363183756e-1 -1.869660319265e-2 -1.416341795312e-1 -3.090171365264e-2 -8.409022422333e-2 7.488191569120e-2 -4.109030872766e-2 3.415046564407e-2 -3.044238336687e-2 -2.374725476796e-1 5.264594114706e-2 -5.588229466943e-2 2.209804041555e-1 -6.575207973942e-2 -1.402221058630e-1 1.507670735888e-2 -1.250702966465e-1 1.948601444108e-1 1.677528674362e-3 6.059032090302e-3 2.696302453272e-2 -7.500089504182e-2 -3.493864077030e-2 -1.103532481996e-2 2.190800302266e-1 -6.797815346777e-2 -2.252609298971e-1 -1.904505463289e-1 -2.211175983624e-2 -2.707159860498e-2 7.647761842544e-2 5.593788168550e-2 7.548331005523e-2 6.957307366839e-3 -2.418322184437e-2 -8.603800020589e-2 6.078025975806e-2 2.570896259511e-2 2.756201402400e-1 3.661943876395e-2 1.178466166098e-1 -3.660014751087e-2 3.651666292250e-2 -1.433389891134e-2 -9.053567101692e-2 -4.076972047990e-2 
7.483010478595e-3 -7.358367737758e-2 1.722772638568e-2 6.448514051554e-2 6.386550789756e-2 -9.666841321922e-2 4.586877816256e-2 -2.230079333930e-1 -2.643423982527e-2 -5.319982434065e-2 -4.562330312675e-2 1.821162928024e-2 1.645147158824e-2 -9.406233354711e-3 5.666872481950e-2 8.734856492757e-2 5.824159483118e-2 -6.048454307562e-2 -2.558311304892e-2 -6.337827306729e-3 1.133018689521e-1 -1.090064248910e-2 2.514118771523e-1 1.390362682101e-1 -1.340936449356e-2 -5.707505130294e-3 -1.331229240558e-1 4.908717295651e-2 9.455514630372e-2 -1.630153264901e-1 4.913412300302e-2 2.480957451838e-1 -1.633050463397e-1 -4.863003880542e-2 1.076916175102e-1 -7.990911498403e-3 1.214148178904e-2 -2.695131863081e-1 1.124260878681e-1 3.489375298667e-2 -3.961973225333e-1 -2.521410197883e-1 -9.452931796561e-2 3.452542658554e-1 2.407746737966e-1 -3.825095555346e-2 4.785344850323e-2 -1.007214396991e-1 -1.962481103652e-2 4.445788436410e-2 8.753338039753e-2 2.859626052722e-3 -5.658553269254e-3 2.269893964178e-2 -1.129799171771e-2 
5.588585685750e-2 2.621749468428e-2 -7.750007897839e-2 7.334889304841e-3 7.412805782765e-2 2.188223648824e-2 1.438738057480e-1 -1.385280924011e-1 4.496591820893e-3 -1.067594997264e-1 -1.647936010796e-2 2.486911573575e-2 -5.375370487178e-2 2.814000046927e-1 -1.928010090890e-2 -2.002043439126e-1 -1.695058176013e-2 1.903323662288e-2 3.441190253435e-2 6.025030772832e-2 2.110455007347e-2 1.129796769642e-1 -3.006375270148e-1 7.318011889957e-2 2.499154238216e-1 1.844859195694e-1 -2.770856002743e-3 -1.080492132810e-1 -4.345323909954e-2 -7.294184339413e-2 6.489840851817e-2 1.070638150221e-1 -5.999728514629e-2 -8.974790101212e-2 -4.898732486266e-2 5.502617409405e-2 -5.197093545229e-2 1.241774935703e-1 1.794462680906e-3 -1.390326390904e-1 -2.360958411456e-1 2.975136792729e-2 1.341599209725e-1 -1.187273197171e-1 2.102588466942e-2 -6.107153566556e-2 2.101168389469e-1 2.886112974822e-2 1.546491034680e-1 -1.122821284884e-1 -4.554041742113e-2 -4.773993532477e-2 6.620435712251e-2 -5.446072321233e-4 9.121069016890e-2 
-1.212397290831e-1 6.179835274701e-2 -1.613256762772e-2 1.691501447820e-1 -5.342414551389e-2 -2.422726622981e-2 -2.228431532491e-1 -2.504966692649e-3 2.062562825099e-1 -1.181666064550e-1 2.492092776902e-2 -5.966131369521e-2 4.299702630484e-2 3.514024550569e-3 3.552357436021e-2 1.985258324737e-1 3.704665961059e-2 -9.357053860537e-2 -1.382398548838e-2 3.529968125126e-2 -3.775130633038e-1 -1.579493718431e-2 -3.332226741639e-2 -3.062432774390e-2 -7.926503064900e-2 -1.373934705616e-2 -1.200422859285e-1 -3.472104634771e-2 5.768100892486e-3 2.990079106105e-1 4.519690901866e-2 -2.670749555150e-2 -3.041954817540e-1 -1.066297296979e-1 2.380341006347e-2 3.763638857549e-1 4.990404986156e-2 -2.774442944672e-2 -2.016947573916e-1 1.605910372576e-1 9.539660678580e-2 1.159223534079e-1 -3.233224167094e-1 1.648819111194e-3 2.208975706330e-2 3.558684763843e-2 -6.461834136081e-2 1.402661911241e-1 9.367846461531e-2 1.912934937543e-2 -2.917510448827e-1 4.715240851860e-2 -1.501757215610e-1 1.557616528951e-1 2.910067195957e-1 
3.451461944271e-2 6.978397377876e-2 -1.580599444020e-1 6.957650971236e-2 5.560054983123e-2 6.683425144834e-2 -3.998704529293e-3 -1.327056324533e-1 6.873008507830e-2 -9.695144808653e-3 6.172068169611e-2 -4.045358782076e-1 -5.955179761225e-3 -1.292907225866e-1 -2.458721878587e-1 2.155960796389e-1 -1.716416996243e-1 1.572357501884e-1 -3.456249664581e-3 6.744441987051e-2 9.666249246540e-3 -3.455752485335e-3 -2.528450134453e-1 2.808828896882e-1 -1.172695197362e-2 1.225572449362e-2 -1.807941976447e-2 -8.050451960118e-2 2.172556342056e-1 1.453472357098e-1 -1.350463790692e-1 1.866605587021e-1 -1.267523482653e-1 -5.694819291088e-2 -7.409488087051e-2 -1.136970980201e-1 -6.486032501698e-2 6.408785553405e-2 3.895314740001e-3 1.690333342981e-2 -2.194729740762e-1 -9.656736518482e-2 9.065172644879e-3 2.237456573616e-1 1.271419309193e-1 -1.278291324085e-2 -5.754446045393e-3 1.017481612110e-2 9.198329387199e-3 8.723481180508e-2 2.381516499628e-1 -3.589638003493e-2 -2.240146609810e-2 4.778319489245e-2 5.737441911458e-2 
-9.228396647451e-2 -8.093007158477e-2 -8.148994445500e-2 -8.233766848076e-2 -2.362545050171e-2 -6.912604401018e-2 -1.557708493270e-1 -1.822685078529e-1 5.760411531873e-2 -8.911573883287e-2 6.502573535286e-2 3.101738076501e-2 1.215633091432e-1 -1.083453873109e-1 -8.583732913721e-2 -2.288399520937e-2 -8.314095793137e-2 -5.453214419457e-2 5.109208621947e-2 -5.864785400577e-2 -4.937515626531e-2 1.412917682475e-1 1.981092476038e-1 -9.249024867275e-2 6.568890201249e-2 3.862966726140e-2 -2.869556601221e-2 -8.157401483078e-2 -5.745719277774e-2 -4.103566414130e-2 -2.326277284026e-1 -8.041972049056e-2 9.392388154087e-3 -1.834673097844e-1 -6.520886493162e-2 -9.980272277668e-2 -2.317375822371e-1 4.907492818120e-2 -1.117709210868e-2 1.693073837273e-1 1.199601649168e-1 1.007233919000e-1 -6.456630650959e-2 -1.037661285606e-1 -7.021577082661e-3 3.036761474067e-1 1.753022234124e-1 5.089365684197e-2 1.205225185952e-1 -6.532356152258e-2 4.834452369356e-2 6.660825851055e-2 -3.472489297124e-1 1.406445355452e-2 2.422605263432e-3 
2.952744567043e-1 -7.307031583270e-3 -4.177838642586e-2 -2.912141135362e-1 1.488423228417e-2 -8.685874622921e-2 1.711312793109e-1 -1.317914000810e-2 2.439536815013e-1 -1.417324611782e-1 -2.500637017495e-3 1.987784764824e-1 -1.355141665195e-1 -5.511391502253e-3 -2.040012592589e-2 7.539940867802e-2 -2.064325838844e-1 -1.613506802779e-1 6.013850899069e-2 -9.229575851037e-2 -1.106425827093e-1 -9.664937819112e-2 -1.734114719938e-3 1.323849019007e-1 2.109646009205e-1 4.440305011434e-2 -1.226591659253e-1 -2.159282343339e-1 1.354531103452e-2 5.022041091387e-2 5.618489681606e-2 3.262234959200e-2 5.146896254154e-2 2.194644420734e-1 -5.095859121870e-2 -1.057320098771e-1 -7.835564559357e-2 3.788497198294e-2 -1.099333958180e-1 -2.247271375813e-1 3.314606163637e-2 -9.088941337642e-2 3.186477222809e-2 -4.551594077650e-2 2.763131176754e-2 3.076124427177e-2 4.160338686526e-3 -8.021239117837e-2 -5.381039879472e-2 -3.961152483346e-2 7.327342931436e-2 -1.745850678311e-1 2.043266625432e-2 -1.050956687836e-1 1.302421362687e-1 
-1.010654183035e-2 1.672124633768e-1 2.951673386407e-1 4.466093578275e-2 -6.120128188629e-3 4.403511289271e-2 7.774191849480e-3 1.198732190992e-1 2.356817187390e-1 -1.071269982654e-1 -1.643417166834e-1 -1.095375545165e-1 6.930803134210e-2 1.518212307799e-1 9.132789439419e-3 1.355077757489e-2 4.216989571971e-2 2.672930837614e-2 -1.354194832278e-2 2.860783993325e-1 -7.459439989035e-2 1.590405373030e-3 -2.995842906387e-1 1.335458825699e-2 4.255187332541e-2 2.646786654903e-1 -1.856731895434e-1 1.639480438508e-2 -2.100169904059e-1 -7.701342523390e-3 -1.276110318799e-2 -2.387441819509e-1 -2.259566730754e-2 -8.874722885220e-2 -2.609038993984e-2 5.017156027760e-2 -9.866587714297e-3 -5.283015383768e-2 -7.016490676078e-2 2.639772820543e-2 6.338559910592e-2 3.479405912715e-1 -1.909407919294e-2 1.483948301204e-1 -1.930355782742e-1 -1.885544801666e-2 1.544397821870e-1 -2.519525080279e-2 -9.200728752733e-3 -5.467667156718e-2 1.199306057224e-2 1.728209496546e-2 -9.181014667535e-2 -1.812648035148e-1 6.503164003490e-3 
-1.404323764543e-1 6.061574365077e-2 5.856142200860e-2 -1.228101576564e-1 -1.200952501209e-1 4.111272736769e-2 5.150479157407e-2 7.176783497605e-2 -2.936882311122e-2 3.517731891810e-2 6.407585104708e-2 6.368286255042e-2 1.711707883987e-1 -2.245927366809e-1 1.040260663620e-2 -8.402408685159e-2 2.307545882275e-1 -2.443033180476e-2 1.996232117842e-1 2.349105884378e-2 8.616513679927e-2 -6.919129460620e-2 -4.140518098090e-2 -1.171259624852e-2 -1.030999403802e-1 8.294298135916e-2 6.872078794531e-2 -1.031356269984e-1 -1.332239543498e-1 3.637015359776e-2 -1.479967473259e-1 1.256957030900e-1 2.175866521538e-2 2.834116464641e-1 6.223233124010e-2 5.155968010474e-2 -2.115573579704e-1 -2.087361862219e-2 1.125067100149e-1 1.001307625414e-1 2.487210828778e-2 -4.243767304660e-2 4.457315632444e-2 1.818802101976e-2 -3.017374501756e-2 9.644103046516e-3 -2.412582334808e-1 1.462983063022e-2 -5.065937251421e-2 1.271651323511e-2 7.521320001201e-3 -8.083115373442e-2 4.598803281754e-3 -6.160986489472e-2 7.178592173544e-2 
1.374033429914e-2 -1.549433996365e-3 -1.005858267884e-1 -4.759977132052e-2 1.016303438521e-2 -1.209824890551e-1 -2.171710929821e-2 2.697344342793e-2 2.827241243527e-2 5.563304463293e-2 -6.673082696885e-2 1.434044032946e-1 -7.802062382724e-2 -4.410213595609e-2 1.218288716093e-1 2.210901773507e-1 -2.211814911126e-2 6.938521237751e-2 4.800463518654e-2 -1.053660660172e-1 -1.653418052721e-1 6.707876285175e-2 5.950198562531e-2 -2.668811171850e-1 4.608949116694e-2 7.748163374963e-3 2.091460142224e-1 2.768301372135e-1 5.036096634274e-2 -9.982106604690e-2 -1.555964847070e-1 -1.213930371500e-2 2.806855158190e-1 1.765697439086e-1 -3.066351902531e-2 -8.417033326437e-2 -1.432739082577e-1 -2.503357888397e-3 1.876807243113e-1 -8.328504074263e-2 4.673242887264e-2 -2.130876968877e-1 8.385797783368e-2 5.476160299976e-2 1.353708758069e-1 8.190287345698e-3 5.896320954753e-3 -1.440522413392e-1 1.180066558686e-2 1.454992571962e-2 -2.769796354645e-2 1.445820578544e-2 -1.070723233804e-1 1.547297342540e-1 -1.813436554170e-2 
-1.705409609413e-2 4.378408291191e-2 5.939747664157e-2 1.073438833173e-1 -7.092949181599e-2 -6.773686408824e-2 2.273314252390e-1 5.621995972793e-2 -1.127821149349e-1 -5.121163839139e-2 -3.926213867119e-3 6.599331462064e-2 4.915099512401e-2 1.672986785133e-2 -3.785157760345e-2 5.051029189502e-2 5.873750701560e-2 -4.185633373601e-2 -8.248889816175e-2 -8.409259495769e-2 1.560153677037e-2 1.612338899874e-1 2.062549380504e-1 2.646973593191e-2 6.469291075348e-2 1.611023067689e-2 -8.328079140826e-2 1.094546529782e-1 -4.768114464374e-2 6.057413535609e-2 1.486497248586e-1 -4.279575773445e-2 6.972540880582e-2 1.304348871525e-1 -1.772268003204e-2 -5.257981361381e-3 -1.905102428265e-1 -2.782623853746e-3 1.533276459918e-3 -1.804270442983e-2 -2.735253751487e-2 2.447853402442e-2 1.103726745969e-1 9.427168729763e-3 -9.518709008007e-4 -8.596927336127e-2 -8.638715828904e-3 4.547266197848e-2 -1.356693582540e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.788464282835e-2 -5.391432856336e-2 6.716430795007e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.045358782076e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.187345190514e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.045358782076e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018406736906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937816373691e-1 5.093971698368e-1 4.632578709200e-1 7.573753452818e-1 4.538419887366e-1 5.039340732171e-1 1.828881566309e-1 4.898119837944e-1 4.927321146734e-2 3.278369421305e-2 5.294833877618e-3 3.093968792543e-2 4.582708363620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020109790753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997165654715e-1 5.055720675204e-1 4.680404655346e-1 7.606323727797e-1 4.539896387991e-1 4.748225883215e-1 1.836783068415e-1 5.112917184433e-1 4.616517653793e-2 2.653839548451e-2 5.407068943225e-3 3.535629782296e-2 4.889912825253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986301496557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868002239240e-1 5.879113528469e-1 3.897301449401e-1 5.811821300621e-1 3.952155009725e-1 5.408870249332e-1 3.031363272110e-1 5.124763983379e-1 5.010181516578e-2 6.361212775012e-2 6.158795491026e-2 5.792400235936e-2 5.573649314338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033862639729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142771231023e-1 4.992841801008e-1 4.642681238130e-1 7.599462401139e-1 4.872871031176e-1 5.009827874658e-1 1.886988765468e-1 4.594349793821e-1 4.867850807042e-2 2.977827452785e-2 1.067569647978e-2 2.552416135340e-2 4.502658565507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013036327421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927384011123e-1 5.104377135142e-1 4.520474062129e-1 7.597956940743e-1 4.551338243677e-1 5.070697140260e-1 1.844822751358e-1 4.901574920165e-1 4.784080304472e-2 3.197454469674e-2 5.382433134871e-3 2.906256727259e-2 4.691345881254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991888048933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938859160142e-1 5.851693624646e-1 3.958304230435e-1 5.905761623450e-1 3.932879810613e-1 4.966614635455e-1 2.928456324297e-1 5.583876300477e-1 5.653494811819e-2 5.734252757207e-2 5.951330600357e-2 6.215027590597e-2 4.970242038196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977535912285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947395594890e-1 5.863279882513e-1 3.971748701859e-1 5.780094317916e-1 3.866452938202e-1 5.057695759246e-1 2.859203741928e-1 5.631498106628e-1 5.275659364959e-2 4.954260864883e-2 6.474766447984e-2 6.341922708799e-2 4.933291410099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019110616925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891986996317e-1 5.113325878247e-1 4.582209236363e-1 7.640936044403e-1 4.608032017315e-1 4.979575122882e-1 1.876925719166e-1 4.856953808018e-1 4.776869111562e-2 3.244807523041e-2 6.342416608482e-3 3.042934032709e-2 4.712761137245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989352364167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777435039846e-1 5.189862927746e-1 4.525758775503e-1 7.526711162606e-1 4.326928306187e-1 5.006224082870e-1 1.792348370704e-1 5.119632879559e-1 4.740144140409e-2 3.147649075294e-2 3.138826449796e-3 3.399401979249e-2 4.685143126522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997752543723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754075921875e-1 5.204303982203e-1 4.426378497711e-1 7.507779684380e-1 4.503810007740e-1 5.047552059601e-1 1.809121936559e-1 5.045936778922e-1 4.651836006490e-2 3.503126757460e-2 3.194596013682e-3 3.453613060515e-2 4.857630256516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007962667761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934764227850e-1 5.112563130747e-1 4.307075046202e-1 7.465743249410e-1 4.728240953323e-1 5.143011837247e-1 1.879416799773e-1 4.855344131664e-1 4.622591677985e-2 3.469040928184e-2 6.719549157664e-3 2.845202090732e-2 4.925883401239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975411719385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912024066758e-1 5.854789077169e-1 3.992406508288e-1 5.653657261084e-1 3.865886045247e-1 5.462963305887e-1 2.980986881630e-1 5.244724797775e-1 4.909133827098e-2 5.817072560871e-2 6.975301195767e-2 5.103862554323e-2 5.061422362117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020305625893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972707061163e-1 5.069518613500e-1 4.608360444099e-1 7.688905311328e-1 4.545464308736e-1 5.003105363926e-1 1.790270295789e-1 4.908270320748e-1 4.842911971589e-2 3.201924897664e-2 4.033737518012e-3 3.029205775468e-2 4.687128999891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018041814174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979962008207e-1 5.067925792729e-1 4.646795002162e-1 7.556252962378e-1 4.600871213395e-1 4.763716355373e-1 1.850190869134e-1 5.093868177472e-1 4.517183308376e-2 2.710989330090e-2 5.058824424972e-3 3.575655090038e-2 4.898647437942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998067925056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902076958353e-1 5.839355270293e-1 3.919410703050e-1 5.990297721142e-1 4.013287770205e-1 5.366892068444e-1 3.019839814084e-1 5.024824179635e-1 5.154742890850e-2 6.295580681524e-2 5.754295720945e-2 6.039800708053e-2 5.802527652198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034276929998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158132714398e-1 4.983557841733e-1 4.650087137576e-1 7.643755354770e-1 4.794464035811e-1 4.974766787904e-1 1.891211283549e-1 4.648826251360e-1 4.824200681711e-2 2.994904751616e-2 9.803181818396e-3 2.569256391999e-2 4.610998921669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013474174471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948585909519e-1 5.099722002869e-1 4.533807735178e-1 7.578828973448e-1 4.663871814755e-1 5.049730284269e-1 1.828008389725e-1 4.820993194525e-1 4.732655309202e-2 3.286836774393e-2 5.334951528008e-3 2.873123432949e-2 4.685823734902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993438712447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978792137237e-1 5.818241926314e-1 3.897485288847e-1 6.012998274820e-1 3.975596560609e-1 4.961099640562e-1 2.912862500575e-1 5.528591051312e-1 5.816811490391e-2 5.853656336776e-2 5.702209077182e-2 6.099975710693e-2 5.014544826926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979379471607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969821400756e-1 5.835957940052e-1 4.064505596006e-1 5.681928397622e-1 3.917082858677e-1 4.978091258779e-1 2.942907885114e-1 5.601191722740e-1 5.138004150415e-2 4.725641089304e-2 6.846173511876e-2 6.440211693895e-2 4.873046117782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013342165623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889846640570e-1 5.118506199033e-1 4.607128894806e-1 7.502166432028e-1 4.640957956934e-1 4.990613724002e-1 1.953449644404e-1 4.811902153428e-1 4.790380894830e-2 3.088345184835e-2 7.707418435112e-3 2.931159282293e-2 4.607872904824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997056759756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779869069741e-1 5.188548586199e-1 4.460439359764e-1 7.598800140695e-1 4.445243538875e-1 5.076315976996e-1 1.742196152036e-1 5.037680058666e-1 4.800034058831e-2 3.247515509809e-2 1.878777264192e-3 3.481346438858e-2 4.697973411909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999824810356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818780893494e-1 5.166348160994e-1 4.443246838402e-1 7.557576074132e-1 4.509992038661e-1 4.992310028765e-1 1.788560176435e-1 5.065044882794e-1 4.546935483607e-2 3.324823754146e-2 3.055271523271e-3 3.492461530692e-2 4.894142178043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994843064643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774744860704e-1 5.196810068679e-1 4.379174107404e-1 7.478184444274e-1 4.497406057618e-1 5.052731667998e-1 1.814122163993e-1 5.079727271963e-1 4.553450588439e-2 3.331238235734e-2 3.005660120676e-3 3.564918307703e-2 5.005126893985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016022150089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936035777021e-1 5.100572520058e-1 4.507094043929e-1 7.569495979866e-1 4.832283277918e-1 5.038682655349e-1 1.865578818869e-1 4.707793252596e-1 4.686298341208e-2 3.204362428864e-2 7.507112279204e-3 2.713176724333e-2 4.672303030524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010340321934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980482983847e-1 5.079868206610e-1 4.491775349319e-1 7.461948909261e-1 4.686454614091e-1 5.029749108660e-1 1.879398597485e-1 4.871226387603e-1 4.701499182578e-2 3.395345396664e-2 6.069771414950e-3 2.789214763591e-2 4.731954140349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024159342864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988487591706e-1 5.055040124860e-1 4.632418455488e-1 7.733705171385e-1 4.552768663765e-1 4.797957467581e-1 1.774073322482e-1 5.087755099995e-1 4.657530578166e-2 2.669503348660e-2 4.398692603876e-3 3.517971813709e-2 4.909000312857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987320507120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898810177813e-1 5.883804262420e-1 3.848235308401e-1 5.698187392211e-1 4.148305579040e-1 5.435734215060e-1 2.979659345710e-1 5.142759349424e-1 4.779629037359e-2 6.365835529394e-2 6.508945447527e-2 5.304164122755e-2 5.418520274153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972346465301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885614834343e-1 5.906065574445e-1 3.973898843985e-1 5.859850247801e-1 3.712632229542e-1 5.459434408479e-1 2.831331097358e-1 5.305899240472e-1 5.170092161613e-2 5.492053585933e-2 5.814898652223e-2 6.234475714690e-2 5.175861651387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982327132769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935866986878e-1 5.834698337488e-1 3.912355721129e-1 5.830346888002e-1 3.970327667518e-1 5.451899626199e-1 2.948061063010e-1 5.146967650962e-1 5.000099430551e-2 5.851810533027e-2 6.499876723503e-2 5.375461211819e-2 5.200225966108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991787660708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943342182028e-1 5.822307530692e-1 3.989762729640e-1 5.895399128722e-1 3.976337910173e-1 5.331064067182e-1 2.989863195565e-1 5.115168059935e-1 5.059322105964e-2 6.334169737667e-2 6.043709608648e-2 5.624369472703e-2 5.484747106453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034686719026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143186078846e-1 4.984523648039e-1 4.677476816240e-1 7.766000849531e-1 4.667567789153e-1 4.739219977663e-1 1.757225741608e-1 5.008938095029e-1 4.678533955613e-2 2.655209871917e-2 6.661390591557e-3 3.153329357556e-2 4.874069697267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001203149509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742525804470e-1 5.188176987370e-1 4.456669521128e-1 7.513480419152e-1 4.460992528314e-1 4.993630572109e-1 1.849075554055e-1 5.111398348061e-1 4.655847850086e-2 3.430186759980e-2 2.224329534093e-3 3.795033034972e-2 4.857317005862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995456805393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775961507423e-1 5.180580693974e-1 4.536566267635e-1 7.505625533322e-1 4.341252170996e-1 4.989926673354e-1 1.824442130456e-1 5.132805438030e-1 4.736211409192e-2 3.317111348949e-2 3.259488294886e-3 3.586961553246e-2 4.707843246515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012125594243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904939935477e-1 5.115661223820e-1 4.422114666770e-1 7.530598377481e-1 4.668711537352e-1 5.160424640244e-1 1.864082845854e-1 4.815116679322e-1 4.972519621463e-2 3.503587666834e-2 5.413382923383e-3 2.788038455021e-2 4.590576325496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009359832620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946512668688e-1 5.094868576951e-1 4.438272953351e-1 7.576448513399e-1 4.617485736603e-1 5.150116510978e-1 1.821009129488e-1 4.821074533362e-1 4.994638659963e-2 3.382022694329e-2 5.082184679009e-3 2.850793238890e-2 4.542423972690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972090683210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906192374797e-1 5.869331876572e-1 3.967186104990e-1 5.739388979133e-1 3.849412324739e-1 5.430995341780e-1 2.932223677476e-1 5.261192418344e-1 5.027542491007e-2 5.745223188329e-2 6.412671024399e-2 5.350073764679e-2 5.114326874276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996519881369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809692423646e-1 5.161012282200e-1 4.578584957766e-1 7.523252631765e-1 4.453714309105e-1 4.981948162779e-1 1.845274138252e-1 4.957829379295e-1 4.853126069877e-2 3.543332834069e-2 3.845117964830e-3 3.239137876397e-2 4.518796712028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997408544196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813322263092e-1 5.162557459703e-1 4.451000124253e-1 7.614419521324e-1 4.512452619029e-1 4.989543435547e-1 1.779666589042e-1 5.018148843039e-1 4.665026990096e-2 3.250261789045e-2 3.246229052428e-3 3.377877567063e-2 4.711956617893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000059188294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764637018541e-1 5.194795532639e-1 4.449075545849e-1 7.576011387956e-1 4.537598044585e-1 5.034057018059e-1 1.771793739152e-1 5.015309440643e-1 4.659147698214e-2 3.474232640473e-2 2.239082840182e-3 3.402833455247e-2 4.813019477196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996560104248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801248435174e-1 5.173807530474e-1 4.524746127191e-1 7.606925945060e-1 4.385454272937e-1 4.998739819116e-1 1.747042254958e-1 5.080805402126e-1 4.761267628655e-2 3.505403359550e-2 2.045932278023e-3 3.316516791672e-2 4.680531546812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000994173068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829214298686e-1 5.150091368727e-1 4.499654488816e-1 7.673622244382e-1 4.460293525030e-1 4.962067741543e-1 1.728160402113e-1 5.056580110621e-1 4.620734661179e-2 3.519060096400e-2 2.270901135461e-3 3.353814269039e-2 4.781876367486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997613586174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874148695433e-1 5.137590634528e-1 4.504487980293e-1 7.681597977306e-1 4.507692963559e-1 5.048703433532e-1 1.649060083857e-1 4.939064388058e-1 4.831623118879e-2 3.548195281934e-2 2.032163578052e-3 3.228789796397e-2 4.526072496727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000276521778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824943121688e-1 5.155174786512e-1 4.440083174515e-1 7.669087936591e-1 4.502298879598e-1 5.099207376877e-1 1.696462399862e-1 4.972911278833e-1 4.862065662076e-2 3.583261912315e-2 1.728956699624e-3 3.239082461865e-2 4.568656926793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993219608186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792061014834e-1 5.170261432203e-1 4.523875735747e-1 7.504193014119e-1 4.433867934728e-1 5.024458239849e-1 1.857079239070e-1 4.974719946530e-1 4.869683822255e-2 3.550308246162e-2 3.249046755115e-3 3.192274367512e-2 4.579624136360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014340435849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900307434513e-1 5.111845498430e-1 4.797192652114e-1 7.504074699965e-1 4.403979817784e-1 4.651217712619e-1 1.936079636532e-1 5.220367027364e-1 4.568664239755e-2 2.488603911309e-2 7.189978875521e-3 3.565891416946e-2 4.841241336084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000131878906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764852595689e-1 5.190195371270e-1 4.476769638759e-1 7.614774027882e-1 4.462633942234e-1 5.012309267553e-1 1.756770578479e-1 5.059385220235e-1 4.730832714265e-2 3.325353059503e-2 2.063419404163e-3 3.615839534315e-2 4.757914221068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992970060717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818466085792e-1 5.177365203919e-1 4.508412553658e-1 7.459320550952e-1 4.456090489154e-1 4.975808610349e-1 1.828091335239e-1 5.067812037863e-1 4.686251193496e-2 3.237321329945e-2 4.232838734090e-3 3.314587741724e-2 4.721893263921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016852004149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996868995817e-1 5.045558978123e-1 4.919142476183e-1 7.448081800985e-1 4.485197492928e-1 4.537982443539e-1 1.981614964764e-1 5.141180126442e-1 4.520598962859e-2 2.510512716722e-2 8.780609273060e-3 3.470759794044e-2 4.748995226183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995460964259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765375671221e-1 5.189751121964e-1 4.475780132207e-1 7.452942939695e-1 4.406846192293e-1 5.061959257653e-1 1.883586193856e-1 5.047263621929e-1 4.849462548922e-2 3.573331670483e-2 3.791228680373e-3 3.300398280903e-2 4.608729749347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991400970758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.733283151822e-1 5.226026334796e-1 4.398912263637e-1 7.470647058801e-1 4.419324154998e-1 5.078326442227e-1 1.804506633484e-1 5.129467940567e-1 4.784942664083e-2 3.292664018121e-2 2.585708437263e-3 3.393593255507e-2 4.805386491061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997946191501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736517156076e-1 5.207271111563e-1 4.492365658372e-1 7.484688161421e-1 4.378039066546e-1 5.030162881193e-1 1.813543468057e-1 5.144105958043e-1 4.735810765706e-2 3.242758202345e-2 2.733442715371e-3 3.888937261254e-2 4.786834036522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026438053339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067406369977e-1 4.996789441511e-1 4.796989357465e-1 7.764047347486e-1 4.528383065635e-1 4.641925194111e-1 1.784769114581e-1 5.066042492862e-1 4.581585694039e-2 2.647403881993e-2 6.797251017687e-3 3.508926344127e-2 4.762640475727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996844507650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785432377376e-1 5.183819916755e-1 4.461050880915e-1 7.583460522000e-1 4.468720504527e-1 5.028974546057e-1 1.787000659299e-1 5.035922373486e-1 4.702051203872e-2 3.424534213911e-2 2.386519083504e-3 3.238679577104e-2 4.736716057605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995197776354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807227680713e-1 5.171878846070e-1 4.441274160954e-1 7.581491772273e-1 4.458906900753e-1 5.063731423827e-1 1.772401889534e-1 5.027188135003e-1 4.795280854587e-2 3.375853407432e-2 2.825290056939e-3 3.174067870483e-2 4.651038405924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003536033719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841117976175e-1 5.151615165248e-1 4.555528919824e-1 7.532858509308e-1 4.461721714646e-1 4.994586748847e-1 1.776057116627e-1 5.037772857996e-1 4.821092644372e-2 3.317969715616e-2 3.293150587434e-3 3.721726736815e-2 4.650909129685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022874548422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023369822958e-1 5.034137872800e-1 4.852974972467e-1 7.571334839373e-1 4.527178202238e-1 4.609498461127e-1 1.900612773869e-1 5.096250031679e-1 4.543925385275e-2 2.520474749202e-2 8.109263126492e-3 3.500641121158e-2 4.757917508768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995522585296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816396347888e-1 5.165969596335e-1 4.507829801436e-1 7.545705707662e-1 4.448274466807e-1 5.022823859263e-1 1.788456398319e-1 5.014176991712e-1 4.813089662165e-2 3.468857461215e-2 3.047610802143e-3 3.241468152505e-2 4.627750479276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995345186017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796118138230e-1 5.183953849009e-1 4.477529169736e-1 7.602467108836e-1 4.488862788388e-1 5.007894801373e-1 1.725750830200e-1 5.048011413520e-1 4.686150643121e-2 3.283869877236e-2 2.114086413158e-3 3.272658755190e-2 4.774549691900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992724607584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799830383673e-1 5.181445659774e-1 4.495203880668e-1 7.519959935729e-1 4.479587204450e-1 4.975569989553e-1 1.805236800845e-1 5.032394166234e-1 4.734023745272e-2 3.229153893654e-2 3.913427797696e-3 3.365328491023e-2 4.660331639482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995113937850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811252320032e-1 5.160867601469e-1 4.624385269493e-1 7.477588320289e-1 4.455144620099e-1 4.905176936919e-1 1.887702206821e-1 4.967926604719e-1 4.802082418300e-2 3.435686915175e-2 5.616739508081e-3 3.300456486545e-2 4.511055215815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013630528660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878553142164e-1 5.122951082953e-1 4.764436143631e-1 7.568338157745e-1 4.483988477981e-1 4.663142989918e-1 1.883682630615e-1 5.157566394476e-1 4.552302554589e-2 2.573296841728e-2 7.051517620837e-3 3.468381421301e-2 4.837330091475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995260392593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803222136481e-1 5.176743667673e-1 4.462784779542e-1 7.535732470466e-1 4.503606700889e-1 5.056048866580e-1 1.779651024106e-1 4.985885141771e-1 4.791974954437e-2 3.447627173073e-2 2.932173941803e-3 3.347928449294e-2 4.608543413277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998519952618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794950237994e-1 5.177150515838e-1 4.463403797216e-1 7.660764744267e-1 4.500420451605e-1 5.057980836180e-1 1.717823725388e-1 4.987548539745e-1 4.848581931735e-2 3.376265009542e-2 2.070567161339e-3 3.183755090062e-2 4.635908031986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000620390109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772892554305e-1 5.190438304438e-1 4.532100077340e-1 7.572298991769e-1 4.481600427156e-1 4.932342210903e-1 1.813064154002e-1 5.040429119547e-1 4.609956726185e-2 3.553347981446e-2 3.492551010748e-3 3.401015668935e-2 4.796805138698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002248990284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833762021084e-1 5.152620100414e-1 4.484141013163e-1 7.593617467816e-1 4.529963838834e-1 4.960521146869e-1 1.765605516461e-1 5.034748001364e-1 4.632289722179e-2 3.336013866364e-2 2.961937757839e-3 3.628769166113e-2 4.781841437947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994830200008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752943055874e-1 5.198894896541e-1 4.421279330127e-1 7.490519689422e-1 4.386605825347e-1 5.105901697692e-1 1.823808866865e-1 5.088977705825e-1 4.842524407292e-2 3.454701635913e-2 2.631915327595e-3 3.554029191789e-2 4.679262556137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015313082110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985235267485e-1 5.072280051258e-1 4.385922355226e-1 7.576781705041e-1 4.736176523476e-1 5.133862878433e-1 1.866489252827e-1 4.776601791625e-1 4.801348863028e-2 3.431679391780e-2 5.849027688904e-3 2.678855071575e-2 4.701023861970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984364345941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878221128082e-1 5.870404185888e-1 3.873562079355e-1 5.839934660775e-1 3.959858112376e-1 5.481203896260e-1 2.969863708575e-1 5.140571178089e-1 5.141752692557e-2 6.098390120161e-2 6.068622567650e-2 5.605968227032e-2 5.385511492655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018165661430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914525924184e-1 5.102494519538e-1 4.778438935463e-1 7.538959654514e-1 4.477515343596e-1 4.681966985043e-1 1.904141097690e-1 5.135189512364e-1 4.572763322043e-2 2.531063845807e-2 7.060268135342e-3 3.860662416747e-2 4.813730020916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014154247108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873446771312e-1 5.142570043340e-1 4.698410794750e-1 7.615341457838e-1 4.335960527750e-1 4.765646491153e-1 1.766393698556e-1 5.282881845098e-1 4.667164924555e-2 2.615270202889e-2 4.304095527272e-3 3.928735119508e-2 4.967328613150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975279990358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911959185828e-1 5.876775701571e-1 3.799576795737e-1 5.777065382134e-1 3.921585380165e-1 5.519196860279e-1 2.927660941979e-1 5.223731497579e-1 5.037035860012e-2 5.976333664526e-2 6.439806996796e-2 5.216565360097e-2 5.282739701684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016232805076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941992787220e-1 5.083269779469e-1 4.411427348059e-1 7.579816226376e-1 4.741517172271e-1 5.098397153303e-1 1.895671680015e-1 4.800112976751e-1 4.686313244646e-2 3.372445907055e-2 6.482908350930e-3 2.661325503885e-2 4.732853782293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011464325321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933022740583e-1 5.083494226859e-1 4.592975610699e-1 7.604649203911e-1 4.515658940497e-1 5.003229844818e-1 1.851696110349e-1 4.910881742576e-1 4.852507462774e-2 3.136820286328e-2 6.593339346150e-3 2.925040105106e-2 4.616646540395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996244388678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764163832080e-1 5.197627578998e-1 4.373711290308e-1 7.532126968632e-1 4.535558670573e-1 5.065239632918e-1 1.770944320242e-1 5.069910772586e-1 4.605810749589e-2 3.372985611243e-2 2.431414161574e-3 3.398875570058e-2 4.910794857417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995035059614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792976128295e-1 5.178577437090e-1 4.378475419550e-1 7.591186591906e-1 4.579622516829e-1 5.047493316655e-1 1.748386750428e-1 5.001111887490e-1 4.580488827604e-2 3.365114310810e-2 2.889812560364e-3 3.251079395684e-2 4.839541688884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015620492158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966177251196e-1 5.090376184233e-1 4.616002476306e-1 7.525766294134e-1 4.540687340500e-1 5.110464332501e-1 1.830129352415e-1 4.843364228727e-1 5.021395506353e-2 3.520759645915e-2 4.862373152300e-3 2.773800417500e-2 4.530181730673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033956319210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.070442257716e-1 5.065903764030e-1 4.656783057217e-1 7.574762452070e-1 4.879953025085e-1 5.018621687727e-1 1.834550066032e-1 4.619459641675e-1 4.920579735678e-2 2.999543570504e-2 1.158221663593e-2 2.485766347829e-2 4.626761087908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975690268654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916551696941e-1 5.883367131945e-1 3.985030305393e-1 5.633761540345e-1 3.971372553519e-1 5.151703983682e-1 2.869476381977e-1 5.570733432701e-1 5.192047652539e-2 4.859491941281e-2 6.581586505554e-2 6.255543919116e-2 4.860386581855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995821138526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985852494310e-1 5.837340732274e-1 3.881853136950e-1 5.952868713630e-1 4.031323095907e-1 5.094548937224e-1 2.898134384906e-1 5.431366021824e-1 5.813841932452e-2 6.093904363635e-2 5.627144266819e-2 6.041643545445e-2 4.872704574028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024274798858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009002221939e-1 5.065065295824e-1 4.633226315492e-1 7.549231103145e-1 4.575141358306e-1 5.034136469076e-1 1.816776765572e-1 4.908986685154e-1 4.935449240851e-2 3.406909439036e-2 4.232633115613e-3 2.990923151524e-2 4.755272597790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986599700358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002677947473e-1 5.808550499524e-1 4.012219114281e-1 5.981513056247e-1 3.810534082858e-1 5.351923438727e-1 2.920552184370e-1 5.204588012016e-1 5.238450336638e-2 5.584093645144e-2 5.565862338948e-2 5.918596484856e-2 5.427383875249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976221233592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840689594252e-1 5.922165199127e-1 3.826587697367e-1 5.530641815382e-1 4.141990033087e-1 5.473055193121e-1 3.024380833466e-1 5.158572851104e-1 4.685528668393e-2 6.342635146514e-2 6.923865381005e-2 5.141966289007e-2 5.347295705201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020827039222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992427432982e-1 5.054888935744e-1 4.685786058895e-1 7.633660710767e-1 4.525427059988e-1 4.746640920491e-1 1.833048662723e-1 5.108315978427e-1 4.590145558667e-2 2.637383162652e-2 5.764017848564e-3 3.558701937924e-2 4.918113877977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993848071297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764106562154e-1 5.187140221247e-1 4.547390852073e-1 7.526992630419e-1 4.425891284775e-1 4.966180806046e-1 1.816230522590e-1 5.052993336453e-1 4.782704987453e-2 3.107073791241e-2 3.476136331279e-3 3.630903502534e-2 4.647249057759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978464493929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872680176021e-1 5.900914084235e-1 3.859938683155e-1 5.631892813217e-1 4.148014140634e-1 5.476494565571e-1 2.924602849991e-1 5.180712678601e-1 4.721631478884e-2 6.116658660217e-2 6.626799114656e-2 5.053435466299e-2 5.375424758566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998740974947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019774615491e-1 5.795266407867e-1 4.018937916685e-1 5.947358501605e-1 3.948074875868e-1 5.328423113678e-1 2.956329936935e-1 5.145187077391e-1 5.159419020796e-2 5.830286271541e-2 5.960319483886e-2 5.881976940517e-2 5.448571322751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019120774543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009783716875e-1 5.042219341592e-1 4.950504343151e-1 7.519340077464e-1 4.495403041226e-1 4.498358861769e-1 1.931159771092e-1 5.138623371758e-1 4.519500222137e-2 2.424491800223e-2 8.187526767121e-3 3.560178411679e-2 4.735229094311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995302233876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872220357359e-1 5.147311108371e-1 4.526465128520e-1 7.558754896120e-1 4.494686823182e-1 4.934830256730e-1 1.765504947886e-1 5.027981359153e-1 4.674715823449e-2 3.174537219563e-2 3.496841238583e-3 3.351562511271e-2 4.702174936282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973715909508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830578845844e-1 5.922363678425e-1 3.986256369300e-1 5.584717139344e-1 3.959804046994e-1 5.428474769304e-1 2.985228627586e-1 5.256300261822e-1 4.824580806189e-2 5.851348569863e-2 6.690083285914e-2 5.268371003099e-2 5.199969899504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026977401362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049417497082e-1 5.074217117423e-1 4.389898996895e-1 7.643778817299e-1 5.070961294632e-1 5.150430751515e-1 1.777840135819e-1 4.514202296371e-1 4.842126990223e-2 3.127787235453e-2 1.050084122035e-2 2.372288134902e-2 4.597984583196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995093679702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794636049430e-1 5.168398658801e-1 4.565933751381e-1 7.470138222814e-1 4.410265555583e-1 5.037413778360e-1 1.865451824407e-1 4.977516155546e-1 4.948913390484e-2 3.527483164831e-2 3.479890497801e-3 3.254152104660e-2 4.533290297217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990923194414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770464830231e-1 5.193226499874e-1 4.487498572407e-1 7.512368391252e-1 4.450910584280e-1 5.024688599304e-1 1.789237126433e-1 5.043823957550e-1 4.766866603707e-2 3.316246886515e-2 3.284029049185e-3 3.310968609062e-2 4.647648823859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035235327185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166059058907e-1 4.975499034636e-1 4.685688836689e-1 7.520396271233e-1 4.795711684773e-1 4.931043750961e-1 1.989957774329e-1 4.684231777414e-1 4.819270852003e-2 2.726502953213e-2 1.226150179803e-2 2.748355805376e-2 4.517371038696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984929916082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.829999509810e-1 5.883851956079e-1 3.969332057435e-1 5.814159969883e-1 3.949862929159e-1 5.341691102258e-1 3.039367825286e-1 5.138492390649e-1 5.048477648204e-2 6.167114929296e-2 6.021827181937e-2 5.973175232485e-2 5.614819210663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021005117502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042946003581e-1 5.038580305945e-1 4.786962734756e-1 7.538465271281e-1 4.562680369781e-1 4.648008119237e-1 1.888974147861e-1 5.082032866193e-1 4.562727795341e-2 2.590487176706e-2 6.805076493269e-3 3.543257241131e-2 4.837033701319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018698771366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981839140385e-1 5.056941165953e-1 4.691179255734e-1 7.547410745130e-1 4.496501395868e-1 4.902173263523e-1 1.942605259515e-1 4.944347943812e-1 4.798898944396e-2 3.048687505411e-2 6.822635990124e-3 3.122632623621e-2 4.587412764984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011936349542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915050878864e-1 5.098526577541e-1 4.599452368730e-1 7.547496875505e-1 4.489111706534e-1 4.953476968932e-1 1.937881141015e-1 4.944255872837e-1 4.799966658200e-2 3.085587582996e-2 7.210275947095e-3 3.117883941049e-2 4.616645277715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989221944593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932898752309e-1 5.826874385570e-1 3.951103433822e-1 5.860172651765e-1 3.960651092763e-1 4.817140147522e-1 2.991955802413e-1 5.676891203049e-1 5.406971214390e-2 5.162077101927e-2 6.440284840394e-2 6.541684194230e-2 5.194302416212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992984299494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.055679398270e-1 5.775400539880e-1 4.019104140808e-1 5.919056264766e-1 4.071636912878e-1 4.751407777522e-1 2.972823714533e-1 5.527628015026e-1 5.445916656280e-2 5.165516794459e-2 6.343669900457e-2 6.386399519019e-2 5.029559442398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008610962931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928805605503e-1 5.099268832913e-1 4.579083822233e-1 7.525452496721e-1 4.464201117143e-1 4.987212966607e-1 1.927954030532e-1 4.932245671991e-1 4.871130252232e-2 3.236274130254e-2 6.427607081938e-3 3.080714462268e-2 4.587971303695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016186025715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863828046646e-1 5.132135742062e-1 4.639112170488e-1 7.546941610428e-1 4.405541525134e-1 4.824384748205e-1 1.871476018196e-1 5.246393545009e-1 4.636193036799e-2 2.651599226106e-2 4.890098327321e-3 3.618187657326e-2 4.925478756867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998018254669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758618430119e-1 5.204217176228e-1 4.333174851020e-1 7.562392343518e-1 4.466180626646e-1 5.110803989573e-1 1.790891435367e-1 5.077056983085e-1 4.719926082167e-2 3.421679131828e-2 2.442973773851e-3 3.539841358202e-2 4.842723161759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995170167916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743565261060e-1 5.210509151232e-1 4.453648364267e-1 7.508288511760e-1 4.419077243969e-1 5.017594739019e-1 1.820506101331e-1 5.102455799511e-1 4.680468093323e-2 3.381072031085e-2 3.310237098481e-3 3.519022430996e-2 4.848978804908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015692480624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931152980810e-1 5.092772933515e-1 4.621283497537e-1 7.582977450437e-1 4.433029585735e-1 4.831720544391e-1 1.832477119590e-1 5.207326808394e-1 4.610613161668e-2 2.669212230988e-2 4.716075930152e-3 3.581324223250e-2 4.909081649409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994535618606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764112995631e-1 5.203149836568e-1 4.457956418556e-1 7.536056332723e-1 4.435586673067e-1 5.076080983846e-1 1.770870636788e-1 5.052690646828e-1 4.819294702377e-2 3.407785620135e-2 2.329814029808e-3 3.334297167164e-2 4.694157727865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992989484470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745215793272e-1 5.205463581988e-1 4.447664906870e-1 7.501179681395e-1 4.370688278204e-1 5.044225818511e-1 1.803066628848e-1 5.158505205056e-1 4.751487094369e-2 3.325915468460e-2 2.576069657680e-3 3.432259021912e-2 4.771580955077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996669169182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790193137212e-1 5.174294237187e-1 4.462007088880e-1 7.625351509007e-1 4.430789936078e-1 5.023604380683e-1 1.739779025085e-1 5.078362453281e-1 4.690220283300e-2 3.297818098681e-2 2.055725234550e-3 3.474398715623e-2 4.755089622970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997959455115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802581367739e-1 5.175688844362e-1 4.428944436796e-1 7.615207817693e-1 4.450224598972e-1 5.090097337125e-1 1.714645089394e-1 5.065784315064e-1 4.709579828661e-2 3.313757971017e-2 1.637122046388e-3 3.414146578582e-2 4.763010857168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020205771452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955933118647e-1 5.074846446624e-1 4.650061963049e-1 7.609819680359e-1 4.521161886304e-1 5.045684824772e-1 1.821484066738e-1 4.873413496668e-1 5.013257621096e-2 3.511894777534e-2 5.145372547032e-3 2.880264675611e-2 4.576567984686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992590812476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755360211803e-1 5.193796119925e-1 4.349211348093e-1 7.523473108752e-1 4.542380298334e-1 5.130174853427e-1 1.810507771584e-1 4.972323456418e-1 4.737027885544e-2 3.596710446792e-2 2.935682711512e-3 3.148593967868e-2 4.710908992838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017899062635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965135663201e-1 5.068799249263e-1 4.532755985505e-1 7.487901422602e-1 4.794092549303e-1 5.084302888816e-1 1.933433009609e-1 4.698412917276e-1 4.772522786537e-2 3.271690586958e-2 7.187128111471e-3 2.792694989393e-2 4.585948233733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998862057298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051161519332e-1 5.780607532438e-1 3.945410613718e-1 6.086837972240e-1 3.956019593765e-1 5.064565803159e-1 2.905283967754e-1 5.385931732940e-1 5.952320264514e-2 6.295814516217e-2 5.450414430578e-2 5.490338123597e-2 4.939131041394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017086527040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937498214437e-1 5.112218076794e-1 4.667354261451e-1 7.529399494864e-1 4.664807556758e-1 4.967909392966e-1 1.864148712467e-1 4.804655388310e-1 4.796954674702e-2 3.335335250456e-2 7.183043314170e-3 2.717127564608e-2 4.661019902327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976610861272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913580406375e-1 5.875689432604e-1 4.145061106634e-1 5.606732793492e-1 3.933258280068e-1 5.064086163092e-1 2.929526999733e-1 5.529442411752e-1 5.243019534224e-2 4.926807892408e-2 6.588063846658e-2 6.275082179260e-2 4.654336737183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993876356391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026044415913e-1 5.807021571750e-1 3.990873919721e-1 5.998388200737e-1 3.944496027513e-1 5.104806395158e-1 2.884300772408e-1 5.387190326450e-1 5.783742665460e-2 6.084197130596e-2 5.689119124607e-2 5.545699225308e-2 4.853661196603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016769558533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979539724083e-1 5.058405248355e-1 4.550514278346e-1 7.496905407762e-1 4.841051817511e-1 5.060371507367e-1 1.933288187866e-1 4.639532827215e-1 4.750082063651e-2 3.296607700786e-2 7.853974304310e-3 2.717999781554e-2 4.530778891831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994311727212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836206193812e-1 5.161885123786e-1 4.490692212695e-1 7.601168737510e-1 4.446762250826e-1 5.022654558118e-1 1.725924531039e-1 5.052029026352e-1 4.733767495608e-2 3.173923372625e-2 2.357753150036e-3 3.211344264565e-2 4.703135932046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991952636630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781612015232e-1 5.186989001877e-1 4.369625157755e-1 7.505564665783e-1 4.494983279821e-1 5.086688498009e-1 1.814568431643e-1 5.039517801730e-1 4.619229597148e-2 3.317753691287e-2 3.041644056671e-3 3.302878539486e-2 4.855748910959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995305022755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782189792801e-1 5.191842262855e-1 4.395678578136e-1 7.490549835766e-1 4.539511613280e-1 5.068863556133e-1 1.811335316657e-1 5.028841495816e-1 4.589324481774e-2 3.352206334169e-2 3.457563181853e-3 3.288329269813e-2 4.866761357068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993957136077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778120504651e-1 5.187556266759e-1 4.498069159461e-1 7.552325801838e-1 4.399932630421e-1 5.056594685034e-1 1.767010557587e-1 5.054052411500e-1 4.806248859516e-2 3.350299675000e-2 2.655813556568e-3 3.349754783030e-2 4.687208761951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994122974556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833496772200e-1 5.162686182101e-1 4.474110349913e-1 7.610455288605e-1 4.468108972509e-1 4.996267415977e-1 1.716657608372e-1 5.065715162347e-1 4.661199705499e-2 3.241309252561e-2 2.088670812349e-3 3.249726705001e-2 4.776217191085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995136562164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822403858977e-1 5.168556793641e-1 4.448403920022e-1 7.604973793821e-1 4.480743727900e-1 5.076428898310e-1 1.716117872264e-1 5.025673057715e-1 4.758088138260e-2 3.238705024984e-2 1.705451631282e-3 3.202493447279e-2 4.710805216281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995514259945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777881054659e-1 5.184341083468e-1 4.483245718164e-1 7.540719059287e-1 4.463863659114e-1 5.043470426069e-1 1.795920846153e-1 5.027058790279e-1 4.785069609140e-2 3.285374938621e-2 2.771601775968e-3 3.369015276503e-2 4.669799620697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018981338109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997335245792e-1 5.063687120214e-1 4.792810993188e-1 7.532202898232e-1 4.494460215603e-1 4.661807098213e-1 1.874412853688e-1 5.149095721071e-1 4.548826132967e-2 2.528807210822e-2 6.288169452604e-3 3.659697830652e-2 4.873864231212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996824996596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766811130402e-1 5.195099627864e-1 4.432173144254e-1 7.542887505846e-1 4.474089928245e-1 5.073398316992e-1 1.790185591075e-1 5.044642115360e-1 4.816766547133e-2 3.363047809725e-2 2.483138782123e-3 3.380826104965e-2 4.680671719186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994924814179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792773983078e-1 5.178191956908e-1 4.490557257646e-1 7.561427562257e-1 4.420569598261e-1 5.035686032036e-1 1.780570127560e-1 5.047368847359e-1 4.811305143861e-2 3.366436900333e-2 2.722174473580e-3 3.315034747742e-2 4.656033527571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019515151227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974818587613e-1 5.075609763991e-1 4.524116819710e-1 7.537469285382e-1 4.797142324709e-1 5.013464917485e-1 1.883977273962e-1 4.769859513162e-1 4.718760369606e-2 3.320077996983e-2 6.380914651004e-3 2.819520076470e-2 4.690480354378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996523259126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979924139652e-1 5.832367810561e-1 3.911761086943e-1 5.924807627364e-1 4.082492653256e-1 5.352535486198e-1 2.924601191745e-1 5.107919885180e-1 4.942289108273e-2 6.302461477353e-2 5.905195914551e-2 5.731813837512e-2 5.606466765968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997131855504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737962443931e-1 5.208904693401e-1 4.479737196459e-1 7.562942220324e-1 4.431329301460e-1 5.009103853334e-1 1.809380920253e-1 5.063836989255e-1 4.782602444951e-2 3.430669956390e-2 2.303385732174e-3 3.516405671570e-2 4.721192720135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008763372840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878005301260e-1 5.140643362418e-1 4.778616224053e-1 7.538998211803e-1 4.416279455570e-1 4.640788984528e-1 1.852573578815e-1 5.224607730538e-1 4.558528429369e-2 2.501112823081e-2 6.376504188370e-3 3.575104655439e-2 4.898812467410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973531354729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957189778349e-1 5.859966826771e-1 4.031591349078e-1 5.729276340565e-1 3.866975628261e-1 5.408757462827e-1 2.851790460855e-1 5.262444123622e-1 4.993338542515e-2 5.548157189524e-2 6.356843336429e-2 5.693200951192e-2 5.081675749949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036902563064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168777874787e-1 4.972204274462e-1 4.733972698176e-1 7.711579581403e-1 4.711603039610e-1 4.704213020263e-1 1.812128008436e-1 4.953537303226e-1 4.629847611152e-2 2.665226253251e-2 9.258489996849e-3 2.950111163410e-2 4.839064275276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021554114550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959044397091e-1 5.089504247241e-1 4.499892882448e-1 7.717791891624e-1 4.711448783509e-1 4.989242456628e-1 1.734028254881e-1 4.860603566879e-1 4.724581721491e-2 3.643100504912e-2 4.908463998397e-3 2.895165277528e-2 4.786152748270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006155825545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825087622208e-1 5.143910579367e-1 4.430966845406e-1 7.725689067783e-1 4.529927800276e-1 5.016179469937e-1 1.726839964655e-1 5.002278987832e-1 4.660902396483e-2 3.441449385132e-2 1.696518364675e-3 3.567714059809e-2 4.767061501986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999522269262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777458745451e-1 5.175163476025e-1 4.458382282286e-1 7.505446670222e-1 4.524296009432e-1 5.004028856563e-1 1.847303742198e-1 5.018841366543e-1 4.675987124178e-2 3.521551734649e-2 3.158626871305e-3 3.581900455691e-2 4.747713437331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993298272821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751708262034e-1 5.208071110482e-1 4.454059028788e-1 7.488851582064e-1 4.411250250869e-1 5.109775941133e-1 1.812953003905e-1 5.031700097779e-1 4.937153325436e-2 3.406920071312e-2 2.477423773826e-3 3.442097102770e-2 4.612221634624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984240072001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873681448383e-1 5.880091249230e-1 3.827021004130e-1 5.918640885212e-1 3.893179224877e-1 5.490050733036e-1 2.895994664281e-1 5.229624210336e-1 5.081448455322e-2 6.138893996715e-2 5.868562441035e-2 5.738370837380e-2 5.513897274821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979730995680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947702955958e-1 5.862693806750e-1 3.924383962401e-1 5.783101081193e-1 3.943141160966e-1 5.458770524338e-1 2.878521632839e-1 5.211494201646e-1 4.993860141883e-2 5.859544701254e-2 6.442996331907e-2 5.429548703452e-2 5.149056428563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013716666311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926649439403e-1 5.112208343116e-1 4.710484072655e-1 7.633770432527e-1 4.464186446765e-1 4.707177731665e-1 1.798287492710e-1 5.175380772529e-1 4.628346232156e-2 2.552191489793e-2 5.374781904600e-3 3.502833249382e-2 4.869370155625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996657742793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754243585240e-1 5.195760131618e-1 4.460549151128e-1 7.512742321198e-1 4.447484045597e-1 5.075666087731e-1 1.807206369554e-1 5.063879840114e-1 4.804997561617e-2 3.353671576297e-2 2.453605607951e-3 3.406319069365e-2 4.680110189405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997859496921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788540182295e-1 5.184325620038e-1 4.406837780963e-1 7.586861971024e-1 4.453580621068e-1 5.093990246527e-1 1.756764308527e-1 5.070870819073e-1 4.740670453029e-2 3.325035629485e-2 1.897920205528e-3 3.315655113691e-2 4.797080980223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011698390516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903177721879e-1 5.113888196599e-1 4.396088739095e-1 7.543074271040e-1 4.714768005434e-1 5.149342448078e-1 1.843237301377e-1 4.837132741959e-1 4.818190502109e-2 3.365181554193e-2 5.249506416444e-3 2.768972029698e-2 4.685450069388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995156976237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775261241075e-1 5.192130346913e-1 4.500579027475e-1 7.536866749858e-1 4.385840346512e-1 5.073931239485e-1 1.778108339073e-1 5.062707733091e-1 4.843078793970e-2 3.365314820706e-2 2.616319609757e-3 3.336109285353e-2 4.655312527902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993287214550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824144656622e-1 5.174136722961e-1 4.415957678032e-1 7.519628355441e-1 4.525790603834e-1 5.030452596430e-1 1.779139062484e-1 5.028843384170e-1 4.567299420772e-2 3.314264699274e-2 3.276758422070e-3 3.275720894626e-2 4.862829998318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979402794707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911585227208e-1 5.866628948798e-1 4.251668542981e-1 5.565820107057e-1 3.870076069913e-1 4.968554577496e-1 2.969281586078e-1 5.604513466089e-1 5.116094269565e-2 4.587788983016e-2 7.020073911459e-2 6.418008689676e-2 4.717028360803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016494890773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942306330157e-1 5.106684126111e-1 4.640336410831e-1 7.534336198269e-1 4.640807258910e-1 4.992199048361e-1 1.856437486937e-1 4.835547180473e-1 4.762187706940e-2 3.201775232427e-2 7.073590176490e-3 2.825447145191e-2 4.666179574623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998247361324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752452624729e-1 5.200519032208e-1 4.453070533129e-1 7.584826410085e-1 4.419007438253e-1 5.064762410630e-1 1.760644857581e-1 5.101591301470e-1 4.766158942820e-2 3.454911777771e-2 1.736187184990e-3 3.285570050430e-2 4.775730562052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001509460324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799142887527e-1 5.162668187248e-1 4.498757408363e-1 7.636439411991e-1 4.434276835265e-1 5.039540226765e-1 1.767654815891e-1 5.029576282819e-1 4.814670444953e-2 3.510417959283e-2 2.343698058265e-3 3.286880711909e-2 4.624046551728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995435356036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776911604432e-1 5.183407884375e-1 4.396557269766e-1 7.544222415188e-1 4.513391690009e-1 5.101770645061e-1 1.794753885015e-1 4.986079295888e-1 4.763481056549e-2 3.576238658764e-2 2.858872216730e-3 3.253243035850e-2 4.693738733471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018843273984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938008646477e-1 5.078903316461e-1 4.636789169008e-1 7.653195428748e-1 4.478459612629e-1 5.051448537872e-1 1.812123294758e-1 4.901645638685e-1 4.980293967970e-2 3.360101252543e-2 5.636911146930e-3 2.920789673852e-2 4.553714943001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002799159322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803034346720e-1 5.171326008198e-1 4.516723675135e-1 7.604670958657e-1 4.392184878206e-1 5.091443840080e-1 1.746301005245e-1 5.036830837524e-1 4.964691317118e-2 3.693081400616e-2 1.765865772503e-3 3.284442627233e-2 4.535958512280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996890633679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771733259146e-1 5.189907174583e-1 4.448710277409e-1 7.598037727512e-1 4.461675165172e-1 5.033449629286e-1 1.739489735517e-1 5.074912564854e-1 4.713674424556e-2 3.572837078306e-2 1.933289115871e-3 3.268270512273e-2 4.761797106363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015127012153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927742518893e-1 5.107244928765e-1 4.449706318067e-1 7.550392863097e-1 4.778239913611e-1 5.093989754347e-1 1.835960955225e-1 4.790897289342e-1 4.776750592930e-2 3.363874216120e-2 6.114607599166e-3 2.714011241464e-2 4.704858991369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998874920500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817931271421e-1 5.166914316530e-1 4.419894901601e-1 7.612558813958e-1 4.463095130168e-1 5.054336092439e-1 1.740352179607e-1 5.075377145601e-1 4.668224382353e-2 3.340614172757e-2 1.877086853904e-3 3.351391098355e-2 4.834955197870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998268236440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824814712277e-1 5.160530838638e-1 4.438921787656e-1 7.632813775799e-1 4.486374753791e-1 5.039822753721e-1 1.715266984078e-1 5.056673059725e-1 4.680543114971e-2 3.317966676543e-2 1.839060646090e-3 3.321973510683e-2 4.770247620389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998724255314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790177009302e-1 5.177902829889e-1 4.437665653462e-1 7.567550776941e-1 4.406237026316e-1 5.068686358350e-1 1.781162685149e-1 5.114929658443e-1 4.780545120924e-2 3.237629671518e-2 2.099115211948e-3 3.458717696985e-2 4.742501542300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987150391253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909470225397e-1 5.856839041384e-1 4.014008927155e-1 5.900288737230e-1 3.859400112307e-1 5.376947427115e-1 2.915610199795e-1 5.221733013414e-1 5.126741457682e-2 5.853907712396e-2 5.772608648579e-2 6.030285206079e-2 5.388519262560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976855938202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885986563394e-1 5.886510639135e-1 3.776387848346e-1 5.735758833129e-1 4.010074779453e-1 5.545247186650e-1 2.891744153126e-1 5.246206045169e-1 4.823862920294e-2 6.171577084192e-2 6.541013606791e-2 5.091521108931e-2 5.278458615956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016826959288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909232309486e-1 5.102658753836e-1 4.631836900662e-1 7.663976471643e-1 4.479341380892e-1 4.802860477359e-1 1.787432811335e-1 5.178656642995e-1 4.659938007312e-2 2.642599986332e-2 4.387471625214e-3 3.453424359423e-2 4.928028931100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995004920088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752089657566e-1 5.201083481193e-1 4.496519950885e-1 7.527466387933e-1 4.437523697509e-1 5.002454528074e-1 1.788391831770e-1 5.078276561570e-1 4.746384050325e-2 3.496062385555e-2 2.462757713309e-3 3.461460671138e-2 4.712248165454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021932314686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032058397152e-1 5.048025062414e-1 4.638886907849e-1 7.656048953936e-1 4.562899890858e-1 4.776369485014e-1 1.746847624894e-1 5.124557159288e-1 4.605079223735e-2 2.663088748663e-2 3.523941809983e-3 3.701046194980e-2 5.014688306147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016921871377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991700323023e-1 5.071070477287e-1 4.436203438961e-1 7.651043887462e-1 4.699721318822e-1 5.095447613662e-1 1.762060772271e-1 4.839889998698e-1 4.859536774426e-2 3.324834852082e-2 3.786132404121e-3 2.941458580876e-2 4.716365388075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997419813478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783695800902e-1 5.179127475880e-1 4.483839495777e-1 7.612166932727e-1 4.393120925393e-1 5.063541101660e-1 1.763223174695e-1 5.055207706278e-1 4.851931670562e-2 3.418483445299e-2 2.233290978064e-3 3.289876591916e-2 4.619134409127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998569591110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796796286185e-1 5.174202810711e-1 4.412653195999e-1 7.638265707571e-1 4.496916017120e-1 5.040867523218e-1 1.722811061380e-1 5.067075825080e-1 4.669689459210e-2 3.450808128443e-2 1.720793240646e-3 3.257388029053e-2 4.811109897572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985929221231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827942925163e-1 5.887101047728e-1 4.019266352637e-1 5.856927834490e-1 3.837065702122e-1 5.351350870292e-1 2.993168268068e-1 5.222335908367e-1 5.175308352452e-2 5.995221698408e-2 5.966676475142e-2 6.074981975081e-2 5.429144533296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014335545183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966699217458e-1 5.078065729730e-1 4.513249567027e-1 7.551447066146e-1 4.671991882626e-1 5.023642877282e-1 1.838190608996e-1 4.876075097163e-1 4.742023822651e-2 3.257512343340e-2 5.250318232220e-3 2.960907492468e-2 4.754458572330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992495073546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773230969250e-1 5.195575007617e-1 4.426058955926e-1 7.529973687045e-1 4.455601347059e-1 5.079226389553e-1 1.784574289700e-1 5.047715009616e-1 4.799091838450e-2 3.319560212682e-2 2.672561649998e-3 3.266762362701e-2 4.677280218104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993304614948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780874800146e-1 5.181274146558e-1 4.503033804929e-1 7.556829305156e-1 4.376333719329e-1 5.010803428908e-1 1.789046524151e-1 5.106514663190e-1 4.779925998029e-2 3.228498803390e-2 2.705004677774e-3 3.321086731407e-2 4.683345570558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016569652042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951595442590e-1 5.087111828222e-1 4.445579858169e-1 7.515172434229e-1 4.787655574812e-1 5.099478462397e-1 1.893560980361e-1 4.766529577744e-1 4.744699550020e-2 3.384322863288e-2 7.037350077748e-3 2.672751146729e-2 4.684615051174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973190187960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873118044855e-1 5.883874320206e-1 3.823858565203e-1 5.653817722338e-1 4.105878252756e-1 5.494952635288e-1 2.961175543033e-1 5.164776333116e-1 4.808987934500e-2 6.073783646625e-2 6.617821657494e-2 5.055615355874e-2 5.148296033540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014176851196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948857942900e-1 5.094395118845e-1 4.638343760525e-1 7.606300033321e-1 4.462682428930e-1 4.803698616456e-1 1.782468904763e-1 5.183903408083e-1 4.649970578825e-2 2.646898965120e-2 4.825545619385e-3 3.544083036347e-2 4.887675839182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998327982817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777746832642e-1 5.188228164937e-1 4.433371073784e-1 7.552355848120e-1 4.424725248582e-1 5.071346661269e-1 1.802232615647e-1 5.066812110816e-1 4.816568876899e-2 3.345370195960e-2 2.682411067355e-3 3.513156995307e-2 4.721275548869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994469811282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777127873704e-1 5.190170840326e-1 4.439391599469e-1 7.590911480773e-1 4.456612806693e-1 5.097058330080e-1 1.732111478860e-1 5.045711478133e-1 4.781602867218e-2 3.251863805945e-2 1.797068531642e-3 3.247311838965e-2 4.695536882527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998457389706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800964919714e-1 5.172697760507e-1 4.462358301067e-1 7.585450686401e-1 4.459686896927e-1 5.029552409568e-1 1.780693332348e-1 5.056114046852e-1 4.686179703028e-2 3.296368087710e-2 2.640537586201e-3 3.347496765643e-2 4.776457121709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999790658630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796310826390e-1 5.170167671391e-1 4.520464540242e-1 7.548439398916e-1 4.428880827928e-1 4.986578055531e-1 1.806555623375e-1 5.080471550282e-1 4.751208808013e-2 3.297505114705e-2 3.354632872149e-3 3.506933736641e-2 4.709269975870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018161792781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966816379760e-1 5.075323484315e-1 4.816266398603e-1 7.525907775705e-1 4.480352760218e-1 4.643871066971e-1 1.880271987643e-1 5.176606639901e-1 4.538848381893e-2 2.507326758557e-2 6.778290842789e-3 3.608522271903e-2 4.829487850276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994712911204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795288651657e-1 5.183158439709e-1 4.404275830589e-1 7.509159523133e-1 4.472154657309e-1 5.049460953081e-1 1.795853406258e-1 5.085151878365e-1 4.618074134707e-2 3.280172336292e-2 2.845086372345e-3 3.441744211341e-2 4.901758399832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994522199890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808026979533e-1 5.174886453465e-1 4.472746811142e-1 7.597458565222e-1 4.412268867486e-1 5.059534815074e-1 1.719253544964e-1 5.082647102906e-1 4.779130154942e-2 3.226686883830e-2 1.938401893507e-3 3.292525061303e-2 4.691806301648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998555230607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823515902734e-1 5.158428758630e-1 4.529345989775e-1 7.607025981477e-1 4.464505326926e-1 4.998267960609e-1 1.754337955162e-1 5.017144333045e-1 4.782381737763e-2 3.217370643131e-2 2.693680832535e-3 3.425521095941e-2 4.635159416986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997081178037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831367458618e-1 5.161595523670e-1 4.460305190890e-1 7.605909531743e-1 4.449816001498e-1 5.033099766196e-1 1.740754348312e-1 5.066994358198e-1 4.720005660470e-2 3.194039050327e-2 2.662403780639e-3 3.301539396287e-2 4.727871527322e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992108659755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205345205047e0 4.059440401571e-1 1.167622754957e0 1.137336376750e0 1.871699516143e0 1.465070172082e-1 7.756548985683e-2 -6.810900962854e-2 5.283806968256e-3 1.696883659932e-2 1.266878072436e-2 9.682093121004e-3 3.593751851116e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989883519331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209629697837e0 4.034513626973e-1 1.689564920823e0 1.129807856954e0 1.358821964749e0 -1.269770366832e-2 7.526600036215e-2 8.875401152150e-2 3.924394905868e-3 1.133416788444e-2 1.244517242014e-2 1.484292069746e-2 4.738752147671e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986218513252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206553825393e0 4.057938411985e-1 1.700353853220e0 1.125905825726e0 1.348593941537e0 -1.428454437430e-2 7.421933822912e-2 9.199131222005e-2 3.797105832022e-3 1.130997905278e-2 1.260015553769e-2 1.489812263451e-2 4.485757046131e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003746255315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225628394894e0 3.949168025879e-1 1.181427240704e0 1.140951523043e0 1.877501834365e0 1.353700091896e-1 7.311209906962e-2 -7.221558610566e-2 5.073049806359e-3 1.690910482971e-2 1.214457330587e-2 9.556384156775e-3 3.370825470000e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991679131767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218891642859e0 3.984726873154e-1 1.691038257189e0 1.140272632314e0 1.342949989518e0 -1.293355309974e-2 7.530634559561e-2 9.040396566117e-2 4.031721177849e-3 1.112019362100e-2 1.263004435187e-2 1.473766959122e-2 4.757535671319e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990888541819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211873130653e0 4.019035413639e-1 1.698776127235e0 1.125960649130e0 1.349327143100e0 -1.375350055624e-2 7.566217005061e-2 9.343101968818e-2 4.161568910728e-3 1.115907632317e-2 1.282063333545e-2 1.476375627082e-2 4.803226315006e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996023796590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229050705455e0 3.936378026476e-1 1.171340971051e0 1.140136161754e0 1.870805067836e0 1.391019758287e-1 7.369004650240e-2 -6.854113318357e-2 4.927504678295e-3 1.653074169787e-2 1.257773294027e-2 9.131493997649e-3 3.634725383439e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990671843143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214525249717e0 4.029407574149e-1 1.655732736547e0 1.124887029038e0 1.392288057052e0 -3.505980227943e-3 7.732713167197e-2 7.836040795615e-2 3.762987684770e-3 1.155226623955e-2 1.244093888750e-2 1.551539205211e-2 4.844869109155e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.958672103588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171817267603e0 4.249533072133e-1 1.137481681388e0 1.110344788624e0 1.845616794075e0 1.815093549671e-1 8.505379067114e-2 -4.897558114868e-2 5.239149844710e-3 1.729439318462e-2 1.478385082266e-2 9.473742048122e-3 4.079564294182e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991978167252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217581938972e0 4.009278275169e-1 1.670510197421e0 1.122433194429e0 1.380198521346e0 -7.528955726858e-3 7.819538874681e-2 8.153024689660e-2 3.904509813078e-3 1.142666408879e-2 1.235915013712e-2 1.557489854407e-2 4.864585067565e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981741457710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206913632442e0 4.066534621161e-1 1.680192516097e0 1.117173720172e0 1.370409232624e0 -7.780702676667e-3 7.586947743819e-2 8.509067258959e-2 3.685560422521e-3 1.142287275505e-2 1.257671353536e-2 1.514493802349e-2 4.389362171778e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983118623748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201368969226e0 4.087133264336e-1 1.702705179515e0 1.116329289962e0 1.340950068906e0 -1.137894666987e-2 7.661758342046e-2 9.949839366806e-2 4.053493839884e-3 1.125733560761e-2 1.325037742656e-2 1.496364704257e-2 4.789905370712e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975814152598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197727440150e0 4.116111226322e-1 1.686650096684e0 1.113172243098e0 1.348468734860e0 -8.126188807242e-3 7.799272053399e-2 1.001227304116e-1 4.028963895575e-3 1.141644935831e-2 1.301965755902e-2 1.509661954051e-2 4.633562681630e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962776600460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172895417504e0 4.244302268124e-1 1.673082786725e0 1.110076787103e0 1.338876712589e0 1.497499930530e-3 8.330073173934e-2 1.091642210613e-1 4.143253373920e-3 1.157922849936e-2 1.365949983891e-2 1.518165964556e-2 4.888575638110e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002744804384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235938071154e0 3.895558005246e-1 1.695389925323e0 1.144848308583e0 1.358449288445e0 -1.804565252227e-2 7.110153105235e-2 7.935066190284e-2 3.865913404474e-3 1.098962971934e-2 1.211164207300e-2 1.447346316879e-2 4.716221555884e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989510513211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218326368965e0 3.991658737680e-1 1.172566297381e0 1.126991346242e0 1.860437837566e0 1.492580175715e-1 7.609870252777e-2 -6.130270614042e-2 5.186890056932e-3 1.658277493287e-2 1.317253490398e-2 9.111332735271e-3 3.915242701097e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982111117996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204335035008e0 4.065002622877e-1 1.164615951442e0 1.130423541201e0 1.854889981977e0 1.561770466113e-1 7.710278579851e-2 -6.049095150974e-2 5.264729805682e-3 1.658024088546e-2 1.343440587345e-2 9.288408465132e-3 3.989680150681e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964989211886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175989585080e0 4.223937758348e-1 1.668096481017e0 1.120392963356e0 1.337092892870e0 2.527621722105e-3 8.203249908347e-2 1.071305284629e-1 4.218889262014e-3 1.166129908482e-2 1.347946209913e-2 1.511325092709e-2 4.859963086557e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.801700001197e-2" y3="-2.080987390756e-2" z3="5.588705157873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187886282290e0" y3="6.849006157644e-1" z3="-2.930106074469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.160027702006e0" y3="2.126384179389e0" z3="-2.881251467825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.286903517424e-2" y3="2.882724038076e0" z3="6.381076705117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522051621599e0" y3="-6.291255516677e-3" z3="1.014524454410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276247429817e0" y3="6.809338582328e-1" z3="-1.897028820247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281015041517e0" y3="2.183681000867e0" z3="-1.165311615538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515131058365e0" y3="2.864621602778e0" z3="2.076766361424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957076848177e0" y3="1.542285805133e-2" z3="9.376876229928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716294316818e0" y3="7.185403495461e-1" z3="6.703162517480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691314625850e0" y3="2.141376712984e0" z3="8.684917738266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907444870412e0" y3="2.888846498309e0" z3="-1.310663491996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379005894786e0" y3="-1.707147923814e-2" z3="-3.732561852710e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184525611332e0" y3="6.896598194014e-1" z3="-5.628614034669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204874693736e0" y3="2.140277991289e0" z3="-2.887586905207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401284531944e0" y3="2.877796985572e0" z3="6.774867897693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881594832100e0" y3="-1.822700774186e-2" z3="1.117279681661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645007420803e0" y3="6.847010769982e-1" z3="-2.019050856244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654364548232e0" y3="2.187900980239e0" z3="-8.041961731049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868278291438e0" y3="2.858618968455e0" z3="3.364099398436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230127820161e1" y3="-9.570263140431e-3" z3="2.051379226068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631509001e1" y3="7.021047965594e-1" z3="1.999437061272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106607290422e1" y3="2.143128932829e0" z3="3.121475143078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227315448444e1" y3="2.867786477841e0" z3="3.299795211744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471648253235e1" y3="1.067566102687e-2" z3="-1.202991628324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351476598675e1" y3="6.947248655636e-1" z3="9.926080709610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347820819940e1" y3="2.150923883285e0" z3="-7.503349196270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475229535378e1" y3="2.902459877310e0" z3="-8.741899674716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724258189487e1" y3="-2.738636034353e-2" z3="-2.673963385296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594618949335e1" y3="7.377876203926e-1" z3="-3.205744272147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599624579264e1" y3="2.162413235261e0" z3="-3.168322997284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719241617043e1" y3="2.826301650663e0" z3="6.190987229212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969544978083e1" y3="1.596485769733e-2" z3="6.456077828189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846600832388e1" y3="7.292523261446e-1" z3="-4.110877526959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842302864769e1" y3="2.103697861682e0" z3="-2.233658561187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964995154865e1" y3="2.859410918310e0" z3="-2.079924467568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277258658612e-2" y3="4.242972700734e0" z3="2.791850580514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236740155197e0" y3="4.953785260067e0" z3="2.972543991009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231207520535e0" y3="6.381699164701e0" z3="3.990860212591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.253657638543e-3" y3="7.090360591161e0" z3="4.158149392388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494706634662e0" y3="4.274675826595e0" z3="3.703401473915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251263875416e0" y3="4.977371377025e0" z3="3.964205739002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235946148856e0" y3="6.375263129351e0" z3="4.228675491642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466996946656e0" y3="7.109590517454e0" z3="3.365843016890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937420700295e0" y3="4.290787154754e0" z3="2.509407390057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716977935611e0" y3="4.982502310313e0" z3="3.939317537352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723868860917e0" y3="6.403957089917e0" z3="3.112320805046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922042805352e0" y3="7.073707967075e0" z3="7.622575818774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388677183274e0" y3="4.247344011368e0" z3="2.550312809269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151085666092e0" y3="4.970009869546e0" z3="2.617146502839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162410219454e0" y3="6.389993907165e0" z3="1.697877274612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385658687854e0" y3="7.060835801705e0" z3="6.728454370367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847219492133e0" y3="4.261868983486e0" z3="4.762787886825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616782211145e0" y3="4.964617209984e0" z3="3.849508271429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609770024046e0" y3="6.369738437219e0" z3="2.636096428359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848549569685e0" y3="7.060599983788e0" z3="2.015029148596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229336554934e1" y3="4.263524697578e0" z3="4.575864367702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107195827143e1" y3="4.976673460060e0" z3="5.323146994882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105483266823e1" y3="6.394967328799e0" z3="4.024660356893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230174304808e1" y3="7.120792619536e0" z3="3.394776595703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475637660890e1" y3="4.308417800778e0" z3="2.786823322431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354103275424e1" y3="4.991336112829e0" z3="4.242749438925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353765056435e1" y3="6.402180553273e0" z3="4.417029172737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476891534126e1" y3="7.099387666732e0" z3="3.472272367983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721840229071e1" y3="4.261836697969e0" z3="1.398533527357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598502588667e1" y3="4.987867693342e0" z3="2.279226155195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597518934070e1" y3="6.387902253131e0" z3="2.339665784960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718046682434e1" y3="7.122063132943e0" z3="-1.041288511763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967186379898e1" y3="4.264581643384e0" z3="1.618415003825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843171850758e1" y3="4.933471082383e0" z3="1.649855186178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847607938198e1" y3="6.368442699021e0" z3="-6.603811896348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968588827951e1" y3="7.099923784604e0" z3="2.526999371292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.239229508363e-2" y3="8.487236692885e0" z3="2.668461008868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230579984168e0" y3="9.216049482411e0" z3="2.683283563082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231100130347e0" y3="1.065213678172e1" z3="2.209642295667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.071780426649e-2" y3="1.137867632708e1" z3="9.215445928780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444128695226e0" y3="8.476177182716e0" z3="1.675335782137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202580202559e0" y3="9.175844091217e0" z3="-5.535900442296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227249123947e0" y3="1.065838941250e1" z3="-1.652049038213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491821443138e0" y3="1.136106820243e1" z3="1.087161008906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895038710591e0" y3="8.476721256273e0" z3="-3.336912817566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634380865378e0" y3="9.222775625210e0" z3="-1.967531757913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687981201670e0" y3="1.065898695356e1" z3="8.991456877365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915423266745e0" y3="1.134216855882e1" z3="2.327989743804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411913367929e0" y3="8.490032643066e0" z3="-2.288340948617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153665264715e0" y3="9.254724996904e0" z3="-3.437567127451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150197354328e0" y3="1.065391692508e1" z3="9.246372598990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362517292111e0" y3="1.132229053223e1" z3="2.519503305186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835020812107e0" y3="8.470584992494e0" z3="-1.816274338145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622044056238e0" y3="9.231405166884e0" z3="5.662634797509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613079781640e0" y3="1.059995115395e1" z3="1.888064786265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857530296510e0" y3="1.131711863087e1" z3="2.353120133612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232195716147e1" y3="8.463965302767e0" z3="2.572697914830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111140259553e1" y3="9.216491310542e0" z3="-2.822452886994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108183642289e1" y3="1.065122833233e1" z3="4.003730954905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228593918820e1" y3="1.134874094935e1" z3="1.166515415600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479512475223e1" y3="8.501252779582e0" z3="1.251980331664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356237903998e1" y3="9.142919320034e0" z3="-2.244417416028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353855695262e1" y3="1.069234809164e1" z3="-2.297405397043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731324445e1" y3="1.137864528832e1" z3="5.323539622437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721658913601e1" y3="8.551424437008e0" z3="1.447447572723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598876521823e1" y3="9.235859544440e0" z3="1.136996019674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599068810807e1" y3="1.066374019257e1" z3="5.894635221404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722666243823e1" y3="1.133732503995e1" z3="1.171037975927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966165505528e1" y3="8.505616026159e0" z3="2.647965290504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842751288130e1" y3="9.224921599310e0" z3="2.265128088628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843049730098e1" y3="1.065056545632e1" z3="2.489242500354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967136715724e1" y3="1.136307449421e1" z3="2.618793254433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.082187543386e-3" y3="1.275656833345e1" z3="4.768992782548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204914809589e0" y3="1.349647145390e1" z3="1.624452555643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222399734148e0" y3="1.489855785514e1" z3="4.469868007052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158178139556e-2" y3="1.562219313646e1" z3="-3.400529070431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494580050013e0" y3="1.275693062090e1" z3="1.757049434307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264456370666e0" y3="1.344048904466e1" z3="-2.019189515669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286400322210e0" y3="1.490688589030e1" z3="-3.357540399345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497776215122e0" y3="1.562349990897e1" z3="6.428285489818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915426216181e0" y3="1.275584354643e1" z3="3.777294260207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694090872270e0" y3="1.346961544165e1" z3="2.950586254947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688786015768e0" y3="1.490447817017e1" z3="2.524221485601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920295166220e0" y3="1.560277600897e1" z3="3.113798736835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376664668828e0" y3="1.274621574456e1" z3="3.885621107009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152800466344e0" y3="1.346281637800e1" z3="4.142547408441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158682159488e0" y3="1.487900037004e1" z3="3.473023096486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381413349199e0" y3="1.555191737782e1" z3="1.912586088482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849356638077e0" y3="1.272851375137e1" z3="3.097437346615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603119230123e0" y3="1.345022259785e1" z3="3.303411587857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585827816312e0" y3="1.484859231192e1" z3="1.900205234722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810036891270e0" y3="1.556702702272e1" z3="-1.849960534372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229526485450e1" y3="1.274272529270e1" z3="3.150098353951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106629693157e1" y3="1.341889000071e1" z3="2.839663001624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109373681578e1" y3="1.482603536789e1" z3="-8.852257354622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233230351522e1" y3="1.556470083593e1" z3="4.360616132489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473144200224e1" y3="1.277702575004e1" z3="2.024184569740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352760672583e1" y3="1.346949795163e1" z3="2.901291212339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352203979157e1" y3="1.490228329464e1" z3="2.205266547208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476922616319e1" y3="1.563170678782e1" z3="2.648099020690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725458389402e1" y3="1.277774865584e1" z3="-8.813960732953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596435158771e1" y3="1.352212782638e1" z3="-2.425560813908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599443827964e1" y3="1.494264105387e1" z3="2.799273131854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721868587414e1" y3="1.562007639246e1" z3="3.101839035810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968111990461e1" y3="1.278538262445e1" z3="2.589139756915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847777019380e1" y3="1.350594648443e1" z3="2.076763779613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846157156933e1" y3="1.490189178508e1" z3="2.594581800314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969066680384e1" y3="1.560921409037e1" z3="1.974765205911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418831813000e-3" y3="1.709447113060e1" z3="-1.739437842766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226886354700e0" y3="1.776154292188e1" z3="2.072710618770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210984691424e0" y3="1.916935078716e1" z3="2.684129941888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.722165927704e-2" y3="1.986392103649e1" z3="2.020099506935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481770175465e0" y3="1.702650242618e1" z3="1.604913132814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273291091246e0" y3="1.776652751841e1" z3="8.709776536210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271144800544e0" y3="1.914512036871e1" z3="1.994578839182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509860926310e0" y3="1.985965463117e1" z3="2.279413742295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910089728465e0" y3="1.700198382475e1" z3="2.393162383390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712349992729e0" y3="1.772701999780e1" z3="2.696433350650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724572163624e0" y3="1.915314664389e1" z3="2.477754634709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952254706227e0" y3="1.987015482833e1" z3="1.864452750408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398986136258e0" y3="1.697406756068e1" z3="-1.664440175043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125627782919e0" y3="1.772682914322e1" z3="-9.192196067116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165501312026e0" y3="1.916596997252e1" z3="1.236859009732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384208648747e0" y3="1.984595774389e1" z3="9.801822757932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847591313038e0" y3="1.702917369260e1" z3="-1.972953003737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639945842513e0" y3="1.772909167071e1" z3="2.230628251992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631111928822e0" y3="1.912624035559e1" z3="8.721515512426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859970438405e0" y3="1.983077321376e1" z3="1.414328713134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229837017596e1" y3="1.698220772877e1" z3="-2.847321260164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105928285538e1" y3="1.771637312487e1" z3="-3.753831553507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108141365081e1" y3="1.911787769294e1" z3="9.744189535652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231126756021e1" y3="1.984736176652e1" z3="1.184422583135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478912129161e1" y3="1.702574557017e1" z3="1.817890599882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357950275810e1" y3="1.773919601220e1" z3="-2.017638958178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354183869284e1" y3="1.917583567872e1" z3="3.304798838777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475349562985e1" y3="1.987124215682e1" z3="4.328916109261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722457908277e1" y3="1.703403318459e1" z3="3.492841530643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599822728410e1" y3="1.773799281674e1" z3="2.647701242955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600028879830e1" y3="1.915439846547e1" z3="1.128444976212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721355451272e1" y3="1.983045724231e1" z3="8.708451575309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968830228709e1" y3="1.704432309087e1" z3="2.549203335099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845521412721e1" y3="1.774462319738e1" z3="3.384943615358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844714172621e1" y3="1.915517783720e1" z3="2.560033833636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657245504e1" y3="1.987578434261e1" z3="2.233063196368e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.114945769538e-1" y3="1.647400453301e1" z3="-1.505328031671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680097000431e0" y3="1.730585088246e1" z3="-1.387409097578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301404912370e1" y3="1.734630602754e1" z3="-1.497310474526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403138596555e0" y3="1.407893747361e1" z3="-1.524724457711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043831940533e1" y3="1.507409030788e1" z3="-1.397085753874e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659674267539e1" y3="1.320917480052e1" z3="-1.309544563784e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.204160908034e0" y3="9.862284821403e0" z3="-1.377963118655e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884774289627e0" y3="8.923631684269e0" z3="-1.546460408712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354984967639e1" y3="9.921966094745e0" z3="-1.446191622291e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.115356884597e0" y3="8.797787364788e0" z3="-1.519517551835e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042892824591e1" y3="8.793736713703e0" z3="-1.493192409256e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785154222195e1" y3="6.727760510637e0" z3="-1.335036155911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.816907985633e0" y3="2.574500826646e0" z3="-1.496667480278e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489819393455e0" y3="2.615991547324e0" z3="-1.446378447173e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401973810928e1" y3="2.618572516954e0" z3="-1.347507382826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303958817803e0" y3="1.469630631323e0" z3="-1.405355074942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.729350999304e0" y3="1.512547532225e0" z3="-1.388601810399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659923369726e1" y3="2.942092287502e-1" z3="-1.531900898285e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.018,-.0208,.0559;-1.1879,.6849,-.0293;-1.16,2.1264,-.2881;.0329,2.8827,.0638;2.5221,-.0063,.1015;1.2762,.6809,-.1897;1.281,2.1837,-.1165;2.5151,2.8646,.2077;4.9571,.0154,.0938;3.7163,.7185,.067;3.6913,2.1414,.0868;4.9074,2.8888,-.1311;7.379,-.0171,-.0037;6.1845,.6897,-.0563;6.2049,2.1403,-.2888;7.4013,2.8778,.0677;9.8816,-.0182,.1117;8.645,.6847,-.2019;8.6544,2.1879,-.0804;9.8683,2.8586,.3364;12.3013,-.0096,.2051;11.0663,.7021,.1999;11.0661,2.1431,.3121;12.2732,2.8678,.33;14.7165,.0107,-.012;13.5148,.6947,.0993;13.4782,2.1509,-.075;14.7523,2.9025,-.0874;17.2426,-.0274,-.2674;15.9462,.7378,-.3206;15.9962,2.1624,-.0317;17.1924,2.8263,.0619;19.6954,.016,.0646;18.466,.7293,-.0411;18.423,2.1037,-.0223;19.65,2.8594,-.208;.0128,4.243,.2792;-1.2367,4.9538,.2973;-1.2312,6.3817,.3991;-.0053,7.0904,.4158;2.4947,4.2747,.3703;1.2513,4.9774,.3964;1.2359,6.3753,.4229;2.467,7.1096,.3366;4.9374,4.2908,.2509;3.717,4.9825,.3939;3.7239,6.404,.3112;4.922,7.0737,.0762;7.3887,4.2473,.255;6.1511,4.97,.2617;6.1624,6.39,.1698;7.3857,7.0608,.0673;9.8472,4.2619,.4763;8.6168,4.9646,.385;8.6098,6.3697,.2636;9.8485,7.0606,.2015;12.2934,4.2635,.4576;11.072,4.9767,.5323;11.0548,6.395,.4025;12.3017,7.1208,.3395;14.7564,4.3084,.2787;13.541,4.9913,.4243;13.5377,6.4022,.4417;14.7689,7.0994,.3472;17.2184,4.2618,.1399;15.985,4.9879,.2279;15.9752,6.3879,.234;17.1805,7.1221,-.1041;19.6719,4.2646,.1618;18.4317,4.9335,.165;18.4761,6.3684,-.066;19.6859,7.0999,.2527;-.0324,8.4872,.2668;-1.2306,9.216,.2683;-1.2311,10.6521,.221;-.0207,11.3787,.0922;2.4441,8.4762,.1675;1.2026,9.1758,-.0554;1.2272,10.6584,-.1652;2.4918,11.3611,.1087;4.895,8.4767,-.3337;3.6344,9.2228,-.1968;3.688,10.659,.0899;4.9154,11.3422,.2328;7.4119,8.49,-.2288;6.1537,9.2547,-.3438;6.1502,10.6539,.0925;7.3625,11.3223,.252;9.835,8.4706,-.1816;8.622,9.2314,.0566;8.6131,10.6,.1888;9.8575,11.3171,.2353;12.322,8.464,.0257;11.1114,9.2165,-.2822;11.0818,10.6512,.04;12.2859,11.3487,.1167;14.7951,8.5013,.1252;13.5624,9.1429,-.2244;13.5386,10.6923,-.2297;14.7773,11.3786,.0532;17.2166,8.5514,.1447;15.9888,9.2359,.1137;15.9907,10.6637,.0589;17.2267,11.3373,.1171;19.6617,8.5056,.2648;18.4275,9.2249,.2265;18.4305,10.6506,.2489;19.6714,11.3631,.2619;-.0041,12.7566,.0477;-1.2049,13.4965,.1624;-1.2224,14.8986,.0447;-.0116,15.6222,-.3401;2.4946,12.7569,.1757;1.2645,13.4405,-.2019;1.2864,14.9069,-.3358;2.4978,15.6235,.0643;4.9154,12.7558,.3777;3.6941,13.4696,.2951;3.6888,14.9045,.2524;4.9203,15.6028,.3114;7.3767,12.7462,.3886;6.1528,13.4628,.4143;6.1587,14.879,.3473;7.3814,15.5519,.1913;9.8494,12.7285,.3097;8.6031,13.4502,.3303;8.5858,14.8486,.19;9.81,15.567,-.185;12.2953,12.7427,.315;11.0663,13.4189,.284;11.0937,14.826,-.0885;12.3323,15.5647,.0436;14.7314,12.777,.2024;13.5276,13.4695,.2901;13.522,14.9023,.2205;14.7692,15.6317,.2648;17.2546,12.7777,-.0881;15.9644,13.5221,-.0243;15.9944,14.9426,.2799;17.2187,15.6201,.3102;19.6811,12.7854,.2589;18.4778,13.5059,.2077;18.4616,14.9019,.2595;19.6907,15.6092,.1975;.0074,17.0945,-.1739;-1.2269,17.7615,.2073;-1.211,19.1694,.2684;.0272,19.8639,.202;2.4818,17.0265,.1605;1.2733,17.7665,.0871;1.2711,19.1451,.1995;2.5099,19.8597,.2279;4.9101,17.002,.2393;3.7123,17.727,.2696;3.7246,19.1531,.2478;4.9523,19.8702,.1864;7.399,16.9741,-.1664;6.1256,17.7268,-.0919;6.1655,19.166,.1237;7.3842,19.846,.098;9.8476,17.0292,-.0197;8.6399,17.7291,.0223;8.6311,19.1262,.0872;9.86,19.8308,.1414;12.2984,16.9822,-.2847;11.0593,17.7164,-.0375;11.0814,19.1179,.0974;12.3113,19.8474,.1184;14.7891,17.0257,.1818;13.5795,17.7392,-.2018;13.5418,19.1758,.033;14.7535,19.8712,.0433;17.2246,17.034,.3493;15.9982,17.738,.2648;16.0003,19.1544,.1128;17.2136,19.8305,.0871;19.6883,17.0443,.2549;18.4552,17.7446,.3385;18.4471,19.1552,.256;19.6766,19.8758,.2233;-.1115,16.474,-1.5053;6.6801,17.3059,-1.3874;13.014,17.3463,-1.4973;1.4031,14.0789,-1.5247;10.4383,15.0741,-1.3971;16.5967,13.2092,-1.3095;1.2042,9.8623,-1.378;6.8848,8.9236,-1.5465;13.5498,9.922,-1.4462;4.1154,8.7978,-1.5195;10.4289,8.7937,-1.4932;17.8515,6.7278,-1.335;-1.8169,2.5745,-1.4967;5.4898,2.616,-1.4464;14.0197,2.6186,-1.3475;1.304,1.4696,-1.4054;8.7294,1.5125,-1.3886;16.5992,.2942,-1.5319;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="119">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.801700001197e-2" y3="-2.080987390756e-2" z3="5.588705157873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187886282290e0" y3="6.849006157644e-1" z3="-2.930106074469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.160027702006e0" y3="2.126384179389e0" z3="-2.881251467825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.286903517424e-2" y3="2.882724038076e0" z3="6.381076705117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522051621599e0" y3="-6.291255516677e-3" z3="1.014524454410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276247429817e0" y3="6.809338582328e-1" z3="-1.897028820247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281015041517e0" y3="2.183681000867e0" z3="-1.165311615538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515131058365e0" y3="2.864621602778e0" z3="2.076766361424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957076848177e0" y3="1.542285805133e-2" z3="9.376876229928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716294316818e0" y3="7.185403495461e-1" z3="6.703162517480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691314625850e0" y3="2.141376712984e0" z3="8.684917738266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907444870412e0" y3="2.888846498309e0" z3="-1.310663491996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379005894786e0" y3="-1.707147923814e-2" z3="-3.732561852710e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184525611332e0" y3="6.896598194014e-1" z3="-5.628614034669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.204874693736e0" y3="2.140277991289e0" z3="-2.887586905207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401284531944e0" y3="2.877796985572e0" z3="6.774867897693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881594832100e0" y3="-1.822700774186e-2" z3="1.117279681661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.645007420803e0" y3="6.847010769982e-1" z3="-2.019050856244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654364548232e0" y3="2.187900980239e0" z3="-8.041961731049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868278291438e0" y3="2.858618968455e0" z3="3.364099398436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230127820161e1" y3="-9.570263140431e-3" z3="2.051379226068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631509001e1" y3="7.021047965594e-1" z3="1.999437061272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106607290422e1" y3="2.143128932829e0" z3="3.121475143078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227315448444e1" y3="2.867786477841e0" z3="3.299795211744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471648253235e1" y3="1.067566102687e-2" z3="-1.202991628324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351476598675e1" y3="6.947248655636e-1" z3="9.926080709610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347820819940e1" y3="2.150923883285e0" z3="-7.503349196270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475229535378e1" y3="2.902459877310e0" z3="-8.741899674716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724258189487e1" y3="-2.738636034353e-2" z3="-2.673963385296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594618949335e1" y3="7.377876203926e-1" z3="-3.205744272147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599624579264e1" y3="2.162413235261e0" z3="-3.168322997284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719241617043e1" y3="2.826301650663e0" z3="6.190987229212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969544978083e1" y3="1.596485769733e-2" z3="6.456077828189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846600832388e1" y3="7.292523261446e-1" z3="-4.110877526959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842302864769e1" y3="2.103697861682e0" z3="-2.233658561187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.964995154865e1" y3="2.859410918310e0" z3="-2.079924467568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277258658612e-2" y3="4.242972700734e0" z3="2.791850580514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236740155197e0" y3="4.953785260067e0" z3="2.972543991009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231207520535e0" y3="6.381699164701e0" z3="3.990860212591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.253657638543e-3" y3="7.090360591161e0" z3="4.158149392388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494706634662e0" y3="4.274675826595e0" z3="3.703401473915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251263875416e0" y3="4.977371377025e0" z3="3.964205739002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235946148856e0" y3="6.375263129351e0" z3="4.228675491642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.466996946656e0" y3="7.109590517454e0" z3="3.365843016890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937420700295e0" y3="4.290787154754e0" z3="2.509407390057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716977935611e0" y3="4.982502310313e0" z3="3.939317537352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723868860917e0" y3="6.403957089917e0" z3="3.112320805046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922042805352e0" y3="7.073707967075e0" z3="7.622575818774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388677183274e0" y3="4.247344011368e0" z3="2.550312809269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151085666092e0" y3="4.970009869546e0" z3="2.617146502839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162410219454e0" y3="6.389993907165e0" z3="1.697877274612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385658687854e0" y3="7.060835801705e0" z3="6.728454370367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847219492133e0" y3="4.261868983486e0" z3="4.762787886825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616782211145e0" y3="4.964617209984e0" z3="3.849508271429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609770024046e0" y3="6.369738437219e0" z3="2.636096428359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848549569685e0" y3="7.060599983788e0" z3="2.015029148596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229336554934e1" y3="4.263524697578e0" z3="4.575864367702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107195827143e1" y3="4.976673460060e0" z3="5.323146994882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105483266823e1" y3="6.394967328799e0" z3="4.024660356893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230174304808e1" y3="7.120792619536e0" z3="3.394776595703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475637660890e1" y3="4.308417800778e0" z3="2.786823322431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354103275424e1" y3="4.991336112829e0" z3="4.242749438925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353765056435e1" y3="6.402180553273e0" z3="4.417029172737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476891534126e1" y3="7.099387666732e0" z3="3.472272367983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721840229071e1" y3="4.261836697969e0" z3="1.398533527357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598502588667e1" y3="4.987867693342e0" z3="2.279226155195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597518934070e1" y3="6.387902253131e0" z3="2.339665784960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718046682434e1" y3="7.122063132943e0" z3="-1.041288511763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967186379898e1" y3="4.264581643384e0" z3="1.618415003825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843171850758e1" y3="4.933471082383e0" z3="1.649855186178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847607938198e1" y3="6.368442699021e0" z3="-6.603811896348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968588827951e1" y3="7.099923784604e0" z3="2.526999371292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.239229508363e-2" y3="8.487236692885e0" z3="2.668461008868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230579984168e0" y3="9.216049482411e0" z3="2.683283563082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231100130347e0" y3="1.065213678172e1" z3="2.209642295667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.071780426649e-2" y3="1.137867632708e1" z3="9.215445928780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444128695226e0" y3="8.476177182716e0" z3="1.675335782137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202580202559e0" y3="9.175844091217e0" z3="-5.535900442296e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227249123947e0" y3="1.065838941250e1" z3="-1.652049038213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491821443138e0" y3="1.136106820243e1" z3="1.087161008906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895038710591e0" y3="8.476721256273e0" z3="-3.336912817566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634380865378e0" y3="9.222775625210e0" z3="-1.967531757913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687981201670e0" y3="1.065898695356e1" z3="8.991456877365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915423266745e0" y3="1.134216855882e1" z3="2.327989743804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411913367929e0" y3="8.490032643066e0" z3="-2.288340948617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153665264715e0" y3="9.254724996904e0" z3="-3.437567127451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150197354328e0" y3="1.065391692508e1" z3="9.246372598990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362517292111e0" y3="1.132229053223e1" z3="2.519503305186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835020812107e0" y3="8.470584992494e0" z3="-1.816274338145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622044056238e0" y3="9.231405166884e0" z3="5.662634797509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613079781640e0" y3="1.059995115395e1" z3="1.888064786265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857530296510e0" y3="1.131711863087e1" z3="2.353120133612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232195716147e1" y3="8.463965302767e0" z3="2.572697914830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111140259553e1" y3="9.216491310542e0" z3="-2.822452886994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108183642289e1" y3="1.065122833233e1" z3="4.003730954905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228593918820e1" y3="1.134874094935e1" z3="1.166515415600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479512475223e1" y3="8.501252779582e0" z3="1.251980331664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356237903998e1" y3="9.142919320034e0" z3="-2.244417416028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353855695262e1" y3="1.069234809164e1" z3="-2.297405397043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477731324445e1" y3="1.137864528832e1" z3="5.323539622437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721658913601e1" y3="8.551424437008e0" z3="1.447447572723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598876521823e1" y3="9.235859544440e0" z3="1.136996019674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599068810807e1" y3="1.066374019257e1" z3="5.894635221404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722666243823e1" y3="1.133732503995e1" z3="1.171037975927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966165505528e1" y3="8.505616026159e0" z3="2.647965290504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842751288130e1" y3="9.224921599310e0" z3="2.265128088628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843049730098e1" y3="1.065056545632e1" z3="2.489242500354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967136715724e1" y3="1.136307449421e1" z3="2.618793254433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.082187543386e-3" y3="1.275656833345e1" z3="4.768992782548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204914809589e0" y3="1.349647145390e1" z3="1.624452555643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222399734148e0" y3="1.489855785514e1" z3="4.469868007052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158178139556e-2" y3="1.562219313646e1" z3="-3.400529070431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494580050013e0" y3="1.275693062090e1" z3="1.757049434307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264456370666e0" y3="1.344048904466e1" z3="-2.019189515669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.286400322210e0" y3="1.490688589030e1" z3="-3.357540399345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497776215122e0" y3="1.562349990897e1" z3="6.428285489818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915426216181e0" y3="1.275584354643e1" z3="3.777294260207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.694090872270e0" y3="1.346961544165e1" z3="2.950586254947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688786015768e0" y3="1.490447817017e1" z3="2.524221485601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920295166220e0" y3="1.560277600897e1" z3="3.113798736835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376664668828e0" y3="1.274621574456e1" z3="3.885621107009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152800466344e0" y3="1.346281637800e1" z3="4.142547408441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158682159488e0" y3="1.487900037004e1" z3="3.473023096486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381413349199e0" y3="1.555191737782e1" z3="1.912586088482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849356638077e0" y3="1.272851375137e1" z3="3.097437346615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.603119230123e0" y3="1.345022259785e1" z3="3.303411587857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585827816312e0" y3="1.484859231192e1" z3="1.900205234722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.810036891270e0" y3="1.556702702272e1" z3="-1.849960534372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229526485450e1" y3="1.274272529270e1" z3="3.150098353951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106629693157e1" y3="1.341889000071e1" z3="2.839663001624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109373681578e1" y3="1.482603536789e1" z3="-8.852257354622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233230351522e1" y3="1.556470083593e1" z3="4.360616132489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473144200224e1" y3="1.277702575004e1" z3="2.024184569740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352760672583e1" y3="1.346949795163e1" z3="2.901291212339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352203979157e1" y3="1.490228329464e1" z3="2.205266547208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476922616319e1" y3="1.563170678782e1" z3="2.648099020690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725458389402e1" y3="1.277774865584e1" z3="-8.813960732953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596435158771e1" y3="1.352212782638e1" z3="-2.425560813908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599443827964e1" y3="1.494264105387e1" z3="2.799273131854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721868587414e1" y3="1.562007639246e1" z3="3.101839035810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968111990461e1" y3="1.278538262445e1" z3="2.589139756915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847777019380e1" y3="1.350594648443e1" z3="2.076763779613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846157156933e1" y3="1.490189178508e1" z3="2.594581800314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969066680384e1" y3="1.560921409037e1" z3="1.974765205911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418831813000e-3" y3="1.709447113060e1" z3="-1.739437842766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226886354700e0" y3="1.776154292188e1" z3="2.072710618770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210984691424e0" y3="1.916935078716e1" z3="2.684129941888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.722165927704e-2" y3="1.986392103649e1" z3="2.020099506935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481770175465e0" y3="1.702650242618e1" z3="1.604913132814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273291091246e0" y3="1.776652751841e1" z3="8.709776536210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271144800544e0" y3="1.914512036871e1" z3="1.994578839182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509860926310e0" y3="1.985965463117e1" z3="2.279413742295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910089728465e0" y3="1.700198382475e1" z3="2.393162383390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712349992729e0" y3="1.772701999780e1" z3="2.696433350650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724572163624e0" y3="1.915314664389e1" z3="2.477754634709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952254706227e0" y3="1.987015482833e1" z3="1.864452750408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398986136258e0" y3="1.697406756068e1" z3="-1.664440175043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125627782919e0" y3="1.772682914322e1" z3="-9.192196067116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165501312026e0" y3="1.916596997252e1" z3="1.236859009732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384208648747e0" y3="1.984595774389e1" z3="9.801822757932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847591313038e0" y3="1.702917369260e1" z3="-1.972953003737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639945842513e0" y3="1.772909167071e1" z3="2.230628251992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631111928822e0" y3="1.912624035559e1" z3="8.721515512426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859970438405e0" y3="1.983077321376e1" z3="1.414328713134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229837017596e1" y3="1.698220772877e1" z3="-2.847321260164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105928285538e1" y3="1.771637312487e1" z3="-3.753831553507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108141365081e1" y3="1.911787769294e1" z3="9.744189535652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231126756021e1" y3="1.984736176652e1" z3="1.184422583135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478912129161e1" y3="1.702574557017e1" z3="1.817890599882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357950275810e1" y3="1.773919601220e1" z3="-2.017638958178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354183869284e1" y3="1.917583567872e1" z3="3.304798838777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475349562985e1" y3="1.987124215682e1" z3="4.328916109261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722457908277e1" y3="1.703403318459e1" z3="3.492841530643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599822728410e1" y3="1.773799281674e1" z3="2.647701242955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600028879830e1" y3="1.915439846547e1" z3="1.128444976212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721355451272e1" y3="1.983045724231e1" z3="8.708451575309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968830228709e1" y3="1.704432309087e1" z3="2.549203335099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845521412721e1" y3="1.774462319738e1" z3="3.384943615358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844714172621e1" y3="1.915517783720e1" z3="2.560033833636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967657245504e1" y3="1.987578434261e1" z3="2.233063196368e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.114945769538e-1" y3="1.647400453301e1" z3="-1.505328031671e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680097000431e0" y3="1.730585088246e1" z3="-1.387409097578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301404912370e1" y3="1.734630602754e1" z3="-1.497310474526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.403138596555e0" y3="1.407893747361e1" z3="-1.524724457711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043831940533e1" y3="1.507409030788e1" z3="-1.397085753874e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659674267539e1" y3="1.320917480052e1" z3="-1.309544563784e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.204160908034e0" y3="9.862284821403e0" z3="-1.377963118655e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884774289627e0" y3="8.923631684269e0" z3="-1.546460408712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354984967639e1" y3="9.921966094745e0" z3="-1.446191622291e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.115356884597e0" y3="8.797787364788e0" z3="-1.519517551835e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042892824591e1" y3="8.793736713703e0" z3="-1.493192409256e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.785154222195e1" y3="6.727760510637e0" z3="-1.335036155911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.816907985633e0" y3="2.574500826646e0" z3="-1.496667480278e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489819393455e0" y3="2.615991547324e0" z3="-1.446378447173e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401973810928e1" y3="2.618572516954e0" z3="-1.347507382826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303958817803e0" y3="1.469630631323e0" z3="-1.405355074942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.729350999304e0" y3="1.512547532225e0" z3="-1.388601810399e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659923369726e1" y3="2.942092287502e-1" z3="-1.531900898285e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.018,-.0208,.0559;-1.1879,.6849,-.0293;-1.16,2.1264,-.2881;.0329,2.8827,.0638;2.5221,-.0063,.1015;1.2762,.6809,-.1897;1.281,2.1837,-.1165;2.5151,2.8646,.2077;4.9571,.0154,.0938;3.7163,.7185,.067;3.6913,2.1414,.0868;4.9074,2.8888,-.1311;7.379,-.0171,-.0037;6.1845,.6897,-.0563;6.2049,2.1403,-.2888;7.4013,2.8778,.0677;9.8816,-.0182,.1117;8.645,.6847,-.2019;8.6544,2.1879,-.0804;9.8683,2.8586,.3364;12.3013,-.0096,.2051;11.0663,.7021,.1999;11.0661,2.1431,.3121;12.2732,2.8678,.33;14.7165,.0107,-.012;13.5148,.6947,.0993;13.4782,2.1509,-.075;14.7523,2.9025,-.0874;17.2426,-.0274,-.2674;15.9462,.7378,-.3206;15.9962,2.1624,-.0317;17.1924,2.8263,.0619;19.6954,.016,.0646;18.466,.7293,-.0411;18.423,2.1037,-.0223;19.65,2.8594,-.208;.0128,4.243,.2792;-1.2367,4.9538,.2973;-1.2312,6.3817,.3991;-.0053,7.0904,.4158;2.4947,4.2747,.3703;1.2513,4.9774,.3964;1.2359,6.3753,.4229;2.467,7.1096,.3366;4.9374,4.2908,.2509;3.717,4.9825,.3939;3.7239,6.404,.3112;4.922,7.0737,.0762;7.3887,4.2473,.255;6.1511,4.97,.2617;6.1624,6.39,.1698;7.3857,7.0608,.0673;9.8472,4.2619,.4763;8.6168,4.9646,.385;8.6098,6.3697,.2636;9.8485,7.0606,.2015;12.2934,4.2635,.4576;11.072,4.9767,.5323;11.0548,6.395,.4025;12.3017,7.1208,.3395;14.7564,4.3084,.2787;13.541,4.9913,.4243;13.5377,6.4022,.4417;14.7689,7.0994,.3472;17.2184,4.2618,.1399;15.985,4.9879,.2279;15.9752,6.3879,.234;17.1805,7.1221,-.1041;19.6719,4.2646,.1618;18.4317,4.9335,.165;18.4761,6.3684,-.066;19.6859,7.0999,.2527;-.0324,8.4872,.2668;-1.2306,9.216,.2683;-1.2311,10.6521,.221;-.0207,11.3787,.0922;2.4441,8.4762,.1675;1.2026,9.1758,-.0554;1.2272,10.6584,-.1652;2.4918,11.3611,.1087;4.895,8.4767,-.3337;3.6344,9.2228,-.1968;3.688,10.659,.0899;4.9154,11.3422,.2328;7.4119,8.49,-.2288;6.1537,9.2547,-.3438;6.1502,10.6539,.0925;7.3625,11.3223,.252;9.835,8.4706,-.1816;8.622,9.2314,.0566;8.6131,10.6,.1888;9.8575,11.3171,.2353;12.322,8.464,.0257;11.1114,9.2165,-.2822;11.0818,10.6512,.04;12.2859,11.3487,.1167;14.7951,8.5013,.1252;13.5624,9.1429,-.2244;13.5386,10.6923,-.2297;14.7773,11.3786,.0532;17.2166,8.5514,.1447;15.9888,9.2359,.1137;15.9907,10.6637,.0589;17.2267,11.3373,.1171;19.6617,8.5056,.2648;18.4275,9.2249,.2265;18.4305,10.6506,.2489;19.6714,11.3631,.2619;-.0041,12.7566,.0477;-1.2049,13.4965,.1624;-1.2224,14.8986,.0447;-.0116,15.6222,-.3401;2.4946,12.7569,.1757;1.2645,13.4405,-.2019;1.2864,14.9069,-.3358;2.4978,15.6235,.0643;4.9154,12.7558,.3777;3.6941,13.4696,.2951;3.6888,14.9045,.2524;4.9203,15.6028,.3114;7.3767,12.7462,.3886;6.1528,13.4628,.4143;6.1587,14.879,.3473;7.3814,15.5519,.1913;9.8494,12.7285,.3097;8.6031,13.4502,.3303;8.5858,14.8486,.19;9.81,15.567,-.185;12.2953,12.7427,.315;11.0663,13.4189,.284;11.0937,14.826,-.0885;12.3323,15.5647,.0436;14.7314,12.777,.2024;13.5276,13.4695,.2901;13.522,14.9023,.2205;14.7692,15.6317,.2648;17.2546,12.7777,-.0881;15.9644,13.5221,-.0243;15.9944,14.9426,.2799;17.2187,15.6201,.3102;19.6811,12.7854,.2589;18.4778,13.5059,.2077;18.4616,14.9019,.2595;19.6907,15.6092,.1975;.0074,17.0945,-.1739;-1.2269,17.7615,.2073;-1.211,19.1694,.2684;.0272,19.8639,.202;2.4818,17.0265,.1605;1.2733,17.7665,.0871;1.2711,19.1451,.1995;2.5099,19.8597,.2279;4.9101,17.002,.2393;3.7123,17.727,.2696;3.7246,19.1531,.2478;4.9523,19.8702,.1864;7.399,16.9741,-.1664;6.1256,17.7268,-.0919;6.1655,19.166,.1237;7.3842,19.846,.098;9.8476,17.0292,-.0197;8.6399,17.7291,.0223;8.6311,19.1262,.0872;9.86,19.8308,.1414;12.2984,16.9822,-.2847;11.0593,17.7164,-.0375;11.0814,19.1179,.0974;12.3113,19.8474,.1184;14.7891,17.0257,.1818;13.5795,17.7392,-.2018;13.5418,19.1758,.033;14.7535,19.8712,.0433;17.2246,17.034,.3493;15.9982,17.738,.2648;16.0003,19.1544,.1128;17.2136,19.8305,.0871;19.6883,17.0443,.2549;18.4552,17.7446,.3385;18.4471,19.1552,.256;19.6766,19.8758,.2233;-.1115,16.474,-1.5053;6.6801,17.3059,-1.3874;13.014,17.3463,-1.4973;1.4031,14.0789,-1.5247;10.4383,15.0741,-1.3971;16.5967,13.2092,-1.3095;1.2042,9.8623,-1.378;6.8848,8.9236,-1.5465;13.5498,9.922,-1.4462;4.1154,8.7978,-1.5195;10.4289,8.7937,-1.4932;17.8515,6.7278,-1.335;-1.8169,2.5745,-1.4967;5.4898,2.616,-1.4464;14.0197,2.6186,-1.3475;1.304,1.4696,-1.4054;8.7294,1.5125,-1.3886;16.5992,.2942,-1.5319;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5570840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5394409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0617106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1221418</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3261584</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0141999</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5008543</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0400127</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0276026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5112707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6148534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0191263</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4945068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4618321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4924270</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4586939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4918092</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4636792</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4717801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313773</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916145</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4788801</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916411</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4854815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0315162</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916202</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4889808</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314980</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4903942</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314698</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916257</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4914532</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314497</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4916710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4919831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314558</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.491785</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.436535914144e-2 -3.722776429727e-2 3.009684496774e-3 3.026657286345e-2 6.392611151103e-3 -1.647301112988e-2 -3.855530457054e-2 -2.737179734617e-2 -1.938545035040e-2 8.219665102227e-3 -1.274976948791e-2 1.415911947892e-2 -1.005943828646e-2 -8.984720439104e-2 2.510859970167e-2 -5.251336711736e-2 2.851140885281e-2 -2.559601768200e-2 -2.604443755370e-2 1.631892336333e-2 -5.089538188592e-2 4.524501643945e-2 3.644573082160e-2 8.877425292907e-3 -4.122243315240e-3 -3.696960114755e-2 -7.820667047931e-2 -2.001037542755e-2 5.762196728079e-2 -3.020718621542e-2 -7.552036407519e-2 -4.500241832861e-2 -1.833998519155e-2 -8.834155736693e-3 3.284168486891e-2 6.541735981196e-4 2.121644799656e-3 5.465488388215e-3 -5.803477483483e-3 -2.168319574242e-2 -3.886925231391e-3 1.936070220395e-2 5.453924476086e-2 4.972497793071e-3 2.825586771976e-2 -1.715478286896e-2 4.666376516161e-2 1.613663640395e-3 -3.000001790191e-2 -9.454106777770e-3 
2.955154563980e-2 -3.013442063198e-2 -2.596430478518e-3 -3.583467640410e-2 6.886567553506e-3 -1.681202979778e-2 3.264469536755e-2 -7.521690957850e-2 1.983712973412e-3 -3.150111019435e-2 -1.244629627493e-2 -7.264301031515e-3 -7.977254726233e-3 -1.045970351871e-2 2.029316146828e-2 6.345922381533e-2 1.036798167599e-2 -2.954449221338e-2 -1.376186874773e-2 5.628273964491e-3 1.826684539693e-2 3.052632367198e-2 8.143763263677e-2 3.594779669165e-2 -4.510736266619e-3 -9.403845558164e-3 -5.464149650217e-2 4.980886115347e-2 1.351699390218e-2 -3.109829760337e-2 2.812491259241e-2 4.765078770793e-2 -8.831865360017e-2 -3.541579828507e-2 2.846685921699e-2 2.208311467089e-2 -1.267872964601e-2 -1.162596911715e-1 6.876188704344e-2 8.134261982434e-3 -8.020529708652e-2 -7.627252352682e-2 -3.640264902740e-2 9.616324390045e-2 6.148870486008e-2 -5.668443244340e-2 6.127558810232e-2 -4.642728558976e-2 -1.747536476007e-2 1.132233154999e-2 5.207878818245e-2 3.698640461409e-3 3.436417365500e-3 3.245414512551e-2 -2.627375711227e-2 
3.412384500111e-2 -1.288949723490e-3 -4.187496643963e-2 6.525364761829e-3 4.474867075517e-2 3.381426081425e-2 5.825698887761e-2 -2.699343096391e-2 1.151894536763e-2 -1.829040313676e-2 4.783368224927e-3 3.054679405295e-2 -2.030440263963e-2 8.275484928099e-2 7.400395894355e-3 -5.186901339446e-2 -4.425657517890e-3 6.674876990409e-3 2.712693575496e-2 2.165128390850e-2 1.659294287568e-2 1.969865953171e-2 -7.813194160146e-2 4.757071825569e-2 7.863136027251e-2 3.211735403677e-2 1.481357260344e-2 -3.278935352221e-2 -1.291788568562e-2 -5.666420693320e-2 1.613901701113e-3 4.656628843500e-2 -3.256819959885e-2 3.115932121881e-2 -2.003768040459e-2 4.332908855385e-2 9.279953666749e-3 4.858137380331e-2 8.976417896159e-3 -5.082492935550e-2 -5.589163912038e-2 3.607301581304e-2 2.310641004743e-2 -2.074622283721e-2 -1.272095736907e-2 -1.750778172600e-2 3.462535827575e-2 1.594460999778e-2 3.924128332294e-2 -5.095016509463e-2 -1.233422934663e-2 -2.854020187551e-2 2.875777221422e-2 -5.955011343009e-4 1.772128938406e-2 
-2.197321987919e-2 6.931589924020e-2 -2.370745234635e-2 3.373171587995e-2 -6.067907111353e-2 1.009056350685e-2 -9.041084089196e-2 3.062381083255e-3 4.009439258440e-2 -5.242252124579e-2 3.563408931553e-2 -2.110620251651e-3 3.704436966787e-2 1.275042428490e-2 1.794300345161e-2 4.448695369478e-2 3.172349120415e-2 -1.565920502997e-2 -1.821543980259e-2 3.753538218617e-2 -1.208631802404e-1 -2.783244523892e-2 -3.080287204402e-2 -4.081333379311e-2 -4.161518135222e-2 -1.960313184106e-2 -3.867574293894e-2 -2.791304301148e-2 1.441549376779e-2 7.738286791124e-2 7.079798992507e-3 -2.502657663106e-4 -6.982773384560e-2 -1.992610317981e-2 -2.234094279610e-2 9.345550160241e-2 1.585782638051e-2 1.436425694325e-2 -6.461350413559e-2 6.090512449981e-2 4.248507906727e-2 2.964515593998e-2 -1.200589096201e-1 3.411385252046e-2 2.499637016136e-2 3.060549866020e-2 -5.025003922276e-2 5.427624533620e-2 4.561513569220e-2 8.190781548028e-3 -7.486202664507e-2 2.295076282219e-2 -5.341054201523e-2 3.390139656643e-2 7.433031135856e-2 
2.535150546975e-2 6.815129946526e-3 -2.485509652354e-2 5.272801191585e-2 3.880121216020e-2 2.374602403148e-2 -5.474371300029e-4 -2.224633264787e-2 1.520377472237e-2 -1.399157664932e-2 3.662247566963e-2 -1.242594358525e-1 -1.041409399364e-2 -2.873106167522e-2 -3.901192348002e-2 9.147169752392e-2 -2.662481205805e-2 3.674280718354e-2 3.463962122030e-2 5.530874582962e-2 -1.616943838937e-2 1.349769134820e-3 -4.620050982432e-2 5.801244721917e-2 -3.188296817343e-2 2.336816933322e-2 -4.808913847339e-2 -5.305496038564e-2 8.590864475126e-2 5.305602283224e-2 -8.433435378344e-2 1.713765459319e-2 2.792080137115e-3 -6.044940555937e-2 -3.814217407205e-2 -2.673348967117e-2 -3.346860737473e-2 4.005711647973e-2 9.638152368035e-3 -9.383324182327e-3 -7.646807405531e-2 -4.139649802364e-2 -1.947652245273e-2 8.027079966172e-2 4.992050124825e-2 -1.342398585430e-2 3.048189339462e-2 1.180791128043e-2 2.998296340941e-2 2.865193002156e-2 5.834058599918e-2 2.420422954984e-2 -1.929765806584e-2 1.059557187314e-2 2.849660315701e-2 
-3.026880545392e-2 -4.261461591654e-2 -4.850046474296e-2 -1.912367216877e-2 1.186476000894e-2 -7.664220660292e-2 -5.108213788644e-2 -6.361377385367e-2 5.181733030431e-2 -3.126101286036e-2 -4.133575279938e-3 5.018407349680e-3 4.178812790935e-2 -3.462620597629e-2 -4.366609327136e-2 8.006829030818e-3 -1.335360015716e-2 -4.427648902145e-2 -7.054609854117e-3 -2.990790890378e-2 -4.588498822297e-2 2.094460019373e-2 4.414627323990e-2 -2.957944186442e-2 8.772677779715e-3 2.885638943882e-2 4.996343090450e-3 -1.796767229982e-2 3.441016878213e-3 -1.027379604896e-2 -7.063611078933e-2 -1.195251465785e-2 1.130185026415e-2 -6.770900545490e-2 4.249373535188e-4 -8.676805556538e-2 -9.138380637994e-2 4.154051100107e-2 -3.102679771135e-2 4.549796600270e-2 1.250349122074e-2 7.873843732537e-2 -1.891995215067e-2 -2.928259737163e-2 1.534634283343e-2 7.085415763154e-2 6.828215778722e-2 4.023641448398e-2 4.319365577464e-2 -1.343791332307e-2 1.775488502528e-2 2.909841560023e-3 -1.459303397251e-1 1.139548243940e-2 -4.130421974219e-3 
6.005511377979e-2 2.569546604223e-3 5.535433024451e-3 -5.263516134664e-2 -1.154210597136e-2 1.113903880598e-2 5.462009907634e-2 -2.113025584402e-2 8.046605701184e-2 -6.843990697026e-2 -4.080249490778e-2 6.282669606643e-2 -7.690318249818e-2 -7.263341251949e-3 -1.040230538720e-2 1.819992226508e-2 -1.176077902107e-1 -7.075423986342e-2 4.464940045096e-2 -5.822540052576e-2 -3.559824532026e-2 -3.641682616191e-2 -2.856400633872e-3 5.314435768747e-2 7.300125197952e-2 1.933273587047e-2 -3.957263913270e-2 -5.375652256379e-2 1.165336309017e-2 1.631680105379e-4 8.515006972349e-3 2.841718275793e-2 1.963529746915e-2 4.956441712400e-2 -3.480211130194e-2 -2.303928602641e-2 -2.246847731126e-2 2.934807113746e-2 -2.016129753680e-2 -5.501807751496e-2 1.054913568675e-2 -5.126527489132e-2 -8.216148649479e-3 -3.011182790258e-2 1.427479344156e-2 -2.179478478981e-2 1.422926890123e-2 -2.242783402654e-2 5.094353101579e-3 -4.247861848634e-2 -2.285296273835e-3 -3.693461460477e-2 7.542611854095e-3 -4.378816714930e-2 2.226657081740e-2 
2.187617639653e-2 5.280541685656e-2 4.879650121736e-2 -2.914525614607e-2 -1.953414262515e-3 1.804241896587e-2 8.333023741955e-3 4.819949895270e-2 6.303026929656e-2 -1.763556052172e-2 -5.954797112705e-2 -3.810678528806e-2 1.724677814011e-2 3.777056718298e-2 -1.451648010151e-2 -9.536020971374e-3 1.137499368473e-2 3.412404594245e-2 -2.171498694686e-2 9.160143466184e-2 -3.704943905033e-2 2.603038147719e-2 -3.587465827082e-2 -1.826228023975e-3 2.708476878781e-2 9.684473891920e-2 -5.352562746378e-2 2.926010918863e-2 -4.421799980186e-2 -4.730816840947e-2 4.758010525489e-2 -4.651674626427e-2 -1.998467280434e-2 -8.185039252495e-2 -9.584256945211e-3 3.083326194510e-2 -1.388718125274e-3 -3.138448264131e-2 -8.637915246094e-3 3.446035008294e-2 1.369472570367e-2 7.432995276277e-2 -1.392121194996e-3 3.789536006035e-2 -6.347970101997e-2 1.073355172481e-2 4.038096552190e-2 6.216991316871e-3 -8.000457401297e-3 -1.042987754269e-2 7.044656585569e-5 1.806811317611e-2 -2.238369269839e-2 -1.009620388884e-1 -3.190801838497e-3 
-4.841070769683e-2 3.352799689222e-2 5.060694532463e-2 -3.091075934022e-2 -9.048689328897e-3 2.417326192453e-2 2.513426781320e-3 1.568661306581e-2 -1.817144245808e-3 -1.105276402002e-3 1.085328983118e-4 3.785741547814e-2 5.860302080640e-2 -4.319935443930e-2 2.456802652889e-2 -5.566702733854e-2 9.232634037126e-2 -4.190514899509e-3 2.359089450797e-2 -1.049352992704e-3 3.516962903603e-2 -4.751241676800e-2 3.190160140984e-3 3.420038621380e-3 -4.767141446582e-2 2.292258258553e-2 7.047332049864e-2 -4.732418693443e-2 -3.584897394134e-2 3.910445812712e-2 -3.818399535984e-2 3.076953688267e-2 2.922779414799e-2 1.000930309083e-1 1.540391087955e-2 3.441338556574e-2 -6.333695400224e-2 5.786229450327e-3 4.360340220269e-2 4.824666013176e-2 7.001227980024e-2 -1.573026586507e-2 4.260693584645e-2 1.922978638537e-2 -3.311750471938e-2 5.702438876710e-3 -8.094756442343e-2 2.690442151512e-2 1.302469376221e-2 2.385185049731e-2 3.436880086714e-2 -3.449324687126e-2 1.112854174042e-2 -3.018980273841e-2 4.020288812174e-3 
4.835430973264e-3 -3.984878479718e-2 1.186239039738e-2 2.522454201440e-2 2.642092871438e-2 -6.771850925708e-2 2.420307590787e-2 1.351467278519e-2 -1.899846764115e-2 4.378732501273e-2 -4.323107905706e-2 4.955955635422e-2 -3.329709413819e-2 -2.047840324525e-2 2.408963158783e-2 3.315546363509e-2 -3.159099614547e-2 2.507450226895e-2 3.323687890691e-2 -3.352344167213e-2 -5.147188310434e-2 2.064264673452e-2 4.714349773199e-2 -7.513806199720e-2 2.784414665981e-2 1.119537213218e-2 8.677474609544e-2 7.625308584071e-2 3.630436530296e-2 -3.305530618020e-2 -4.754984850731e-2 1.837630858557e-2 1.073713500336e-1 6.640035105334e-2 -1.155554114020e-2 -5.601099122434e-4 -1.805324636431e-2 -2.705443684062e-2 1.542517046783e-2 -2.686791757502e-2 5.657596795594e-2 -4.967601532286e-2 4.061439873249e-2 4.522971095242e-2 3.791241843628e-2 1.035591690206e-2 2.188656290132e-2 -5.444004795412e-2 -2.357966461667e-3 -5.975027845110e-3 -5.995290440072e-3 -1.775596258026e-2 -2.291356173938e-2 7.340086854193e-2 3.473682171097e-3 
-3.516242684718e-3 3.335928633348e-2 1.113674697876e-2 -1.325767129097e-2 -4.896391932605e-2 -1.920779149976e-2 9.534643093331e-2 1.718928075523e-2 1.730543752765e-2 5.040516855073e-3 -8.712565649963e-2 2.685958954237e-2 -2.623683353646e-2 1.185241298751e-3 -5.808921338356e-2 3.715854737158e-2 1.870192755436e-2 -4.982831751307e-2 -2.225528205804e-2 -6.586605270238e-2 1.522001006243e-2 1.969284634999e-2 1.028730663650e-1 1.741013719141e-2 4.052179196722e-2 1.003239902403e-2 -6.053407015147e-2 5.631338133155e-2 -3.584975350307e-2 4.694875418804e-2 7.298507692459e-2 -3.575901318951e-2 6.380403747233e-2 2.815267065208e-2 2.428070788596e-2 -3.091770975962e-3 -6.457107769159e-2 1.102797019794e-2 -8.368479872068e-3 1.884031211102e-3 -1.091094747427e-2 2.887992055811e-2 1.659772458354e-2 3.138947425575e-2 -6.028553177291e-2 -3.204206413079e-2 3.796242830900e-2 1.053055750253e-2 -9.345860357952e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.299501542654e-2 2.116425091608e-4 1.354179496707e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.459303397251e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.160424677090e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.459303397251e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018444498532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939889343963e-1 5.093576692139e-1 4.625585679740e-1 7.582932375243e-1 4.549011539890e-1 5.046307591022e-1 1.818812340622e-1 4.888621295983e-1 4.933514382120e-2 3.297014807347e-2 5.107371969703e-3 3.076434786213e-2 4.579380094570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019888541630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996155905173e-1 5.056709787798e-1 4.673534137648e-1 7.608175736160e-1 4.546242352467e-1 4.754084338992e-1 1.833107741274e-1 5.108781842041e-1 4.613080614906e-2 2.655805774136e-2 5.344169657556e-3 3.529100137584e-2 4.888532255131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988589211716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868353544064e-1 5.875519332704e-1 3.900666549252e-1 5.830098726869e-1 3.944122262556e-1 5.411375161413e-1 3.033726272216e-1 5.125492519991e-1 5.032329301105e-2 6.370520094229e-2 6.124465100049e-2 5.842988810185e-2 5.595074175408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034077332875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134071551865e-1 4.997683065892e-1 4.637751982506e-1 7.611887191988e-1 4.869371215857e-1 5.017255662106e-1 1.876535374155e-1 4.600134061994e-1 4.873924403573e-2 2.990423427103e-2 1.036775636758e-2 2.549745351024e-2 4.509963405449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013007104468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934680344875e-1 5.100649082539e-1 4.516541273086e-1 7.606702890729e-1 4.572679943584e-1 5.071966334471e-1 1.836373318364e-1 4.881910364046e-1 4.788666700019e-2 3.202990463664e-2 5.314738237618e-3 2.885915250293e-2 4.676628692098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993047016618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950738570664e-1 5.844162668183e-1 3.956075143798e-1 5.918272849976e-1 3.942894677821e-1 4.973100977389e-1 2.922144090002e-1 5.571131440917e-1 5.663334882991e-2 5.722746315451e-2 5.969284006227e-2 6.213493937263e-2 4.950638332384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978902719164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941237993122e-1 5.863758491976e-1 3.962468747434e-1 5.785587257930e-1 3.855510593763e-1 5.063593992468e-1 2.867550359242e-1 5.641350353761e-1 5.295132661025e-2 4.996729578528e-2 6.473528168500e-2 6.369246795202e-2 4.945056816179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019090049249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890505818137e-1 5.114123185761e-1 4.576046823822e-1 7.639758005515e-1 4.616365766165e-1 4.985616313533e-1 1.875218263451e-1 4.852801194999e-1 4.771283778678e-2 3.252070045323e-2 6.252733249653e-3 3.035722536025e-2 4.720301526074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989651644695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773673061659e-1 5.191897665216e-1 4.522998370713e-1 7.534783179042e-1 4.330243556045e-1 5.009417053331e-1 1.787628145552e-1 5.116969566155e-1 4.744654835525e-2 3.160450676993e-2 3.019220067588e-3 3.396171274049e-2 4.685859699008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997577024069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746918189133e-1 5.208717179300e-1 4.419832978317e-1 7.498834063107e-1 4.503880249358e-1 5.059088510966e-1 1.812673991412e-1 5.045645098678e-1 4.661440356122e-2 3.517109759328e-2 3.180501722304e-3 3.447701842711e-2 4.857497673794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007806420939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922547599798e-1 5.117392356164e-1 4.298592545699e-1 7.455273342293e-1 4.724950603346e-1 5.157815161668e-1 1.887169763402e-1 4.858140373369e-1 4.638222870569e-2 3.486935073456e-2 6.615763006592e-3 2.857308155805e-2 4.917782236026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974185585591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920745684203e-1 5.855272780836e-1 3.991883298778e-1 5.674117443434e-1 3.861602768849e-1 5.456824005334e-1 2.960176255834e-1 5.240907498317e-1 4.909609147234e-2 5.810220859570e-2 6.916088855215e-2 5.101230667115e-2 5.066111674151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020182837511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970760557891e-1 5.070941170784e-1 4.601148663905e-1 7.692589598879e-1 4.543570826046e-1 5.010874040283e-1 1.785377777137e-1 4.909356128184e-1 4.848262502191e-2 3.223299648233e-2 3.943769971178e-3 3.017269952908e-2 4.688887019592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018291075800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979847734547e-1 5.068744463166e-1 4.642550308211e-1 7.555678490402e-1 4.602375320919e-1 4.773054380144e-1 1.845943939546e-1 5.092325996865e-1 4.525582351656e-2 2.721708212520e-2 5.051130915009e-3 3.574819764837e-2 4.896677821494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995243686811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887895700853e-1 5.849180436611e-1 3.911979901830e-1 5.964107350885e-1 3.989704460724e-1 5.379127639867e-1 3.019690948450e-1 5.051867398080e-1 5.141904719342e-2 6.261058821618e-2 5.766858071550e-2 6.039483719099e-2 5.779524976501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034713114471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.133663994360e-1 4.995519332412e-1 4.635924753348e-1 7.643492835280e-1 4.788104416996e-1 4.995652243492e-1 1.892779985563e-1 4.659508293493e-1 4.836548181168e-2 3.012018674583e-2 9.735003908459e-3 2.580907266664e-2 4.621878384386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013657305944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951097272010e-1 5.096997043259e-1 4.533906299409e-1 7.588342096586e-1 4.656747620339e-1 5.050786666802e-1 1.822385148696e-1 4.824812903396e-1 4.738632955584e-2 3.289429712759e-2 5.269174362488e-3 2.873236137643e-2 4.686763847184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990627519517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960810844152e-1 5.832383719923e-1 3.883217896596e-1 5.994005609168e-1 3.961636780090e-1 4.989420473968e-1 2.906086196411e-1 5.540515111583e-1 5.788784402161e-2 5.842066469101e-2 5.680302973226e-2 6.069823182396e-2 5.001008605947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979050988148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939020419257e-1 5.856017241733e-1 4.037338840690e-1 5.672551678456e-1 3.895018897958e-1 5.017874914583e-1 2.943547820337e-1 5.618233665315e-1 5.159261232359e-2 4.762437474334e-2 6.865589027053e-2 6.451256921185e-2 4.870519376607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013247017001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887506109268e-1 5.120172619139e-1 4.602732190741e-1 7.517686816485e-1 4.628219442733e-1 4.994804085633e-1 1.937260681273e-1 4.825655338756e-1 4.794786692364e-2 3.093790282967e-2 7.449726546248e-3 2.929499514446e-2 4.621279715364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997186219441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778139502952e-1 5.189254978503e-1 4.469314651516e-1 7.604090272671e-1 4.442429591201e-1 5.066642248988e-1 1.740556342199e-1 5.040983615958e-1 4.796942931676e-2 3.240019558293e-2 1.883109251465e-3 3.481538954367e-2 4.697697534698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999759475022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818743569552e-1 5.166984616284e-1 4.438404430890e-1 7.560543151119e-1 4.515614465291e-1 4.998955656658e-1 1.782303436232e-1 5.060141257739e-1 4.554521121440e-2 3.333532831238e-2 2.953421184443e-3 3.486423411555e-2 4.889222181879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994849118417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775864782841e-1 5.195750820949e-1 4.378212501505e-1 7.486931335997e-1 4.496791270017e-1 5.052955847411e-1 1.807184919514e-1 5.080375640417e-1 4.554514219270e-2 3.335750220519e-2 2.891152393927e-3 3.565338661848e-2 4.999522314120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015299954537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943565892692e-1 5.096369310171e-1 4.489079014140e-1 7.573831805612e-1 4.813705113929e-1 5.054144381567e-1 1.857889499362e-1 4.721994673430e-1 4.702700959338e-2 3.214625356763e-2 7.216344966133e-3 2.714578589049e-2 4.670659142869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011256266653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967317932818e-1 5.086766761318e-1 4.483843240916e-1 7.459955545665e-1 4.678381938127e-1 5.041461098192e-1 1.883352144037e-1 4.886115282425e-1 4.711726662868e-2 3.401739391373e-2 6.030253983982e-3 2.793788342411e-2 4.743407435226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023698201484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980595312119e-1 5.058763604577e-1 4.638997238662e-1 7.727579408485e-1 4.542986095371e-1 4.791963162485e-1 1.778746178840e-1 5.097050332518e-1 4.647961235020e-2 2.660272378952e-2 4.425327690651e-3 3.534522510467e-2 4.917717924291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987007226191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904328548343e-1 5.883637775241e-1 3.845807356837e-1 5.723327220915e-1 4.143059844977e-1 5.445007475262e-1 2.959286563166e-1 5.131669776187e-1 4.808406632140e-2 6.346901882321e-2 6.464814128308e-2 5.321905862523e-2 5.397448504583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972824550318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879056021021e-1 5.908981508340e-1 3.951370577500e-1 5.852051514745e-1 3.736530425436e-1 5.471232683138e-1 2.831649497481e-1 5.305260394094e-1 5.156179649632e-2 5.530844804547e-2 5.835919966219e-2 6.203185500075e-2 5.194998893743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980604481672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945999174526e-1 5.830171739898e-1 3.910048685809e-1 5.843337383406e-1 3.973031710159e-1 5.448353909848e-1 2.933730068185e-1 5.137502290115e-1 4.994954871064e-2 5.843894732893e-2 6.442251876375e-2 5.354499962222e-2 5.203097105151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992077688032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926984434591e-1 5.829675658381e-1 3.977685473552e-1 5.877630857558e-1 3.959957105538e-1 5.349772496779e-1 3.005676002260e-1 5.128892287941e-1 5.081957790025e-2 6.339333821085e-2 6.097274072386e-2 5.655679592633e-2 5.470780361042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034563940875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138307252486e-1 4.989915646907e-1 4.664793137943e-1 7.757164194879e-1 4.663945502248e-1 4.756659099793e-1 1.758754320008e-1 5.011373369977e-1 4.688981096795e-2 2.662057162554e-2 6.942349049625e-3 3.134253185863e-2 4.867742494906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000453328124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745709788145e-1 5.187808688882e-1 4.454107294197e-1 7.525418165038e-1 4.462864803200e-1 4.995666795373e-1 1.840816102417e-1 5.097434013424e-1 4.661040990495e-2 3.442263658773e-2 2.245236941368e-3 3.777961411977e-2 4.841286550248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995381492345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775693655714e-1 5.181134298261e-1 4.527285817149e-1 7.511390280136e-1 4.342610089326e-1 4.997555939187e-1 1.818731676962e-1 5.131798279045e-1 4.736993425134e-2 3.332181010669e-2 3.137302387652e-3 3.581624455698e-2 4.711619746393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012271365182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900115486011e-1 5.117961300309e-1 4.423177746242e-1 7.526571875782e-1 4.673720466129e-1 5.159171513905e-1 1.868565992222e-1 4.811740115173e-1 4.973097644851e-2 3.509419780419e-2 5.456098414875e-3 2.798361845100e-2 4.590402448623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009783565353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934654232484e-1 5.100423429568e-1 4.435933823112e-1 7.572096129913e-1 4.623775949166e-1 5.153820015661e-1 1.828436499296e-1 4.820010705643e-1 4.992545926246e-2 3.393429375760e-2 5.152496440897e-3 2.838887166629e-2 4.546736574167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973115879004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904404985798e-1 5.870705349898e-1 3.939498723997e-1 5.741610763332e-1 3.854689248978e-1 5.453953381833e-1 2.930972295510e-1 5.264392921302e-1 5.030378656726e-2 5.789950826616e-2 6.462315920384e-2 5.309735221971e-2 5.116930568245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996464852137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799748031524e-1 5.165917860136e-1 4.568507035483e-1 7.518057648020e-1 4.444198254028e-1 4.994985318466e-1 1.848310547855e-1 4.968711881033e-1 4.861911384135e-2 3.564145548948e-2 3.708715062328e-3 3.244815226437e-2 4.520375782490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997463609327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805902390272e-1 5.165672004320e-1 4.447820534234e-1 7.619298978211e-1 4.500004453874e-1 4.994430947549e-1 1.773987794659e-1 5.032548030953e-1 4.664267099899e-2 3.260659219503e-2 3.041307869081e-3 3.393934733563e-2 4.726717752082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000065753203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772331837235e-1 5.191108828764e-1 4.438184617391e-1 7.581038582243e-1 4.541032542899e-1 5.040607602998e-1 1.765569836962e-1 5.014836544480e-1 4.661435046697e-2 3.479430887309e-2 2.194992267790e-3 3.388730141873e-2 4.810376087938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996494233962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808561129812e-1 5.170954354845e-1 4.521745574822e-1 7.607324567265e-1 4.390249593046e-1 5.005527362156e-1 1.742850043748e-1 5.072097394925e-1 4.766547413110e-2 3.513760439731e-2 2.060334518725e-3 3.299152467212e-2 4.670829418096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001140859167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829804254175e-1 5.150446798646e-1 4.493974280584e-1 7.679285323301e-1 4.467303170641e-1 4.965822378435e-1 1.722322744355e-1 5.052389023539e-1 4.624428103127e-2 3.525916089887e-2 2.220886731261e-3 3.348785840432e-2 4.779387473378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997939091754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854904005579e-1 5.145791297181e-1 4.495048737054e-1 7.666651665803e-1 4.500894063597e-1 5.065714399300e-1 1.663251398795e-1 4.949317820481e-1 4.842718417106e-2 3.566440195038e-2 2.012511553303e-3 3.236419811888e-2 4.531345718113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999979032674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834771890842e-1 5.151200203535e-1 4.436315915366e-1 7.679046576436e-1 4.513784425482e-1 5.101564617220e-1 1.687318932747e-1 4.956067956908e-1 4.872588827926e-2 3.589524244402e-2 1.705397767713e-3 3.212767296217e-2 4.551777936738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993297503143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776987122971e-1 5.177386407380e-1 4.508103282544e-1 7.489875338768e-1 4.439533543388e-1 5.045746090188e-1 1.865494193150e-1 4.975217931463e-1 4.892366461805e-2 3.573640477993e-2 3.145422855156e-3 3.189344067130e-2 4.576417923338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014179445521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905926230298e-1 5.109371865239e-1 4.787578924852e-1 7.509080011119e-1 4.407053012077e-1 4.659154562475e-1 1.925977682124e-1 5.219156317705e-1 4.574327442930e-2 2.497017008604e-2 7.040308239639e-3 3.563010236809e-2 4.846572980942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999786226028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770347327094e-1 5.187034595686e-1 4.468975418657e-1 7.617292922521e-1 4.464062155724e-1 5.016510223477e-1 1.753882207866e-1 5.057603469569e-1 4.727943847567e-2 3.328661658390e-2 2.023351859674e-3 3.606709967516e-2 4.755888737392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992939274878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807824074711e-1 5.182201926696e-1 4.497398719356e-1 7.455766018438e-1 4.453789433403e-1 4.986501096439e-1 1.831428964084e-1 5.074848868860e-1 4.694811121218e-2 3.245727819337e-2 4.130687261688e-3 3.318180047885e-2 4.724548753304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016815668835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998119795391e-1 5.045406840103e-1 4.922445937999e-1 7.452656902261e-1 4.484887947303e-1 4.538063971750e-1 1.975069159984e-1 5.139479659655e-1 4.526562194227e-2 2.508374586953e-2 8.695174045012e-3 3.469509942294e-2 4.746300611065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995635465739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761393444653e-1 5.191346021875e-1 4.472865775618e-1 7.456744516080e-1 4.407802158018e-1 5.072305910091e-1 1.879770051644e-1 5.042573123537e-1 4.866430091318e-2 3.597274677193e-2 3.581812457362e-3 3.293914144122e-2 4.599736400358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991454638935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752765979224e-1 5.216929229050e-1 4.412031228672e-1 7.488799762859e-1 4.435256186507e-1 5.057886940785e-1 1.789053882494e-1 5.113816842269e-1 4.773240642989e-2 3.270145178775e-2 2.580901427947e-3 3.383226465739e-2 4.795360944555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998245222912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754310445200e-1 5.198884893646e-1 4.512739537856e-1 7.500923898291e-1 4.389789394180e-1 5.002730756964e-1 1.800596494172e-1 5.134615780563e-1 4.715021649289e-2 3.216303448104e-2 2.785490918269e-3 3.883965762763e-2 4.784770330543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025975711820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060813462147e-1 5.001018453354e-1 4.794295195263e-1 7.758260975133e-1 4.521131736581e-1 4.645459731321e-1 1.782572212647e-1 5.076527199872e-1 4.582217451790e-2 2.649302406553e-2 6.679122891631e-3 3.521926998907e-2 4.775422372401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997413641242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781396419175e-1 5.185256990043e-1 4.455281869742e-1 7.580751858944e-1 4.462127494575e-1 5.037621951147e-1 1.787195617810e-1 5.048579886194e-1 4.705845667169e-2 3.428917201231e-2 2.264616955726e-3 3.248302977380e-2 4.749715706554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994565120656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816714491645e-1 5.167943260111e-1 4.441897656907e-1 7.590694197057e-1 4.454865874506e-1 5.055746113701e-1 1.760056203420e-1 5.031969872615e-1 4.782924331643e-2 3.362342008640e-2 2.672629800144e-3 3.186742755171e-2 4.658363290486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003875943153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834953193519e-1 5.153718896133e-1 4.550833549987e-1 7.534688580714e-1 4.463305313647e-1 4.997182279538e-1 1.777041036396e-1 5.042659725780e-1 4.815190206371e-2 3.312738515735e-2 3.231181963224e-3 3.733323057907e-2 4.659398581817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022652216019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029567505040e-1 5.033056809173e-1 4.850110758844e-1 7.572356492948e-1 4.528238562450e-1 4.609295106743e-1 1.892095547621e-1 5.100350757863e-1 4.538446500727e-2 2.518998210594e-2 7.848547775771e-3 3.506165411875e-2 4.766041294314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995846344049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812130966718e-1 5.167274226741e-1 4.503314806811e-1 7.547091533487e-1 4.448070181303e-1 5.031010182504e-1 1.787301587559e-1 5.015679097371e-1 4.817956307750e-2 3.478242740602e-2 3.016207096446e-3 3.241954017806e-2 4.626134804137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994670062270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807823882283e-1 5.179224918260e-1 4.472459032070e-1 7.608605621761e-1 4.489451201423e-1 5.008528470898e-1 1.715519401139e-1 5.044710946098e-1 4.684623538018e-2 3.280191995814e-2 2.064339713884e-3 3.263515333509e-2 4.769006648957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993125210638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791326453225e-1 5.184935584164e-1 4.496746201554e-1 7.522868473510e-1 4.467134918052e-1 4.975318200149e-1 1.804553512931e-1 5.048428788011e-1 4.732480947126e-2 3.231481563631e-2 3.789179253048e-3 3.379312054317e-2 4.677207257492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995729934776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794892915410e-1 5.167542204902e-1 4.610979472334e-1 7.475041091563e-1 4.449484168884e-1 4.926363598195e-1 1.890162425797e-1 4.978121987914e-1 4.817670580134e-2 3.466330755989e-2 5.370242315053e-3 3.306564948205e-2 4.519524311816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012670641593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890671994052e-1 5.117464861367e-1 4.753241545353e-1 7.581101872431e-1 4.472333516058e-1 4.665973780154e-1 1.869345216539e-1 5.164433210733e-1 4.550605071280e-2 2.576833870589e-2 6.814045267822e-3 3.469032877412e-2 4.843527846409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995955511893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785406288069e-1 5.183855379937e-1 4.447841281939e-1 7.528013493463e-1 4.500985855200e-1 5.071853452311e-1 1.787414251696e-1 5.001411011183e-1 4.801363202740e-2 3.452288198037e-2 2.833461852073e-3 3.369455809324e-2 4.621287656042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997893293501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803108084119e-1 5.174146175642e-1 4.468268578993e-1 7.667457135891e-1 4.496444041365e-1 5.051380818751e-1 1.708440864795e-1 4.986445688173e-1 4.837499175989e-2 3.375113868090e-2 2.022346619459e-3 3.184489700225e-2 4.633078066593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000954659371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766651743675e-1 5.191959559179e-1 4.525577598390e-1 7.573447178783e-1 4.468619048479e-1 4.941954955281e-1 1.815329752454e-1 5.052977140336e-1 4.616734268513e-2 3.563609139212e-2 3.334350291514e-3 3.414160498980e-2 4.802357235454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002702370689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825270500321e-1 5.155945458548e-1 4.471387308416e-1 7.593845914925e-1 4.523789770697e-1 4.977343075371e-1 1.766173297800e-1 5.043224092144e-1 4.645153499284e-2 3.359124987344e-2 2.816388092036e-3 3.629286472800e-2 4.785239118068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994339951475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751232381094e-1 5.200831703684e-1 4.416931438496e-1 7.495333590142e-1 4.385983330289e-1 5.108354884931e-1 1.817478827766e-1 5.087631960105e-1 4.845672024849e-2 3.450886851955e-2 2.524526541286e-3 3.570386889517e-2 4.676815561936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015726254956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967687460033e-1 5.080632030574e-1 4.386978421812e-1 7.568933728671e-1 4.738580081602e-1 5.133672210250e-1 1.874493847219e-1 4.785021746700e-1 4.798468690324e-2 3.432022359834e-2 5.890077831355e-3 2.683467152558e-2 4.709664241127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984789452623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876208423302e-1 5.871230551308e-1 3.865422543554e-1 5.820080350537e-1 3.959967990978e-1 5.484784293769e-1 2.976371972035e-1 5.162436548426e-1 5.106356225173e-2 6.117464116294e-2 6.151050976879e-2 5.554945533664e-2 5.384101671207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018094636328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904864949328e-1 5.108562266321e-1 4.765178937659e-1 7.551343717136e-1 4.467762190544e-1 4.695898992094e-1 1.892126597054e-1 5.146078366580e-1 4.581056889273e-2 2.533881636195e-2 6.733030526839e-3 3.872830007416e-2 4.830231880076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014289327566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887443091185e-1 5.135654461518e-1 4.714633641876e-1 7.621215227030e-1 4.341250085828e-1 4.751249765809e-1 1.762314621729e-1 5.271722662175e-1 4.661544436199e-2 2.601284788129e-2 4.396461212409e-3 3.921889770091e-2 4.949732069396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977731293481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907259174777e-1 5.875866610267e-1 3.817674304309e-1 5.794308843738e-1 3.904254482140e-1 5.512127370723e-1 2.931417106111e-1 5.229626674214e-1 5.061793717162e-2 5.985306083702e-2 6.400241763111e-2 5.299881467620e-2 5.300560653715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015665072986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946984047684e-1 5.081112046953e-1 4.406193368848e-1 7.580049040633e-1 4.736630728420e-1 5.108240191309e-1 1.889726096235e-1 4.798547568963e-1 4.705451574749e-2 3.377379820845e-2 6.232852435185e-3 2.665884998029e-2 4.719674771007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011596434300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920226640320e-1 5.088838613714e-1 4.577614064080e-1 7.601965837878e-1 4.502284212947e-1 5.024651666276e-1 1.855208025948e-1 4.923247685283e-1 4.876709464172e-2 3.158463599835e-2 6.397379092136e-3 2.924077040355e-2 4.620287951979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995796314676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763198793166e-1 5.199254060958e-1 4.369361636664e-1 7.533736179923e-1 4.530878218408e-1 5.069586252554e-1 1.766967238536e-1 5.072227844668e-1 4.610088880042e-2 3.378674646248e-2 2.367093403675e-3 3.394460644371e-2 4.907595707825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995525715214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777086683150e-1 5.185428423282e-1 4.372187909976e-1 7.580910081154e-1 4.566991587692e-1 5.061748767491e-1 1.757110070674e-1 5.017109309359e-1 4.589032781870e-2 3.377312616937e-2 2.786471369678e-3 3.270543399451e-2 4.851307258358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015847478329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972854984812e-1 5.088358579575e-1 4.625036019610e-1 7.538662159150e-1 4.521460206573e-1 5.098159964021e-1 1.818885957034e-1 4.861606805479e-1 5.009272422309e-2 3.492059528126e-2 4.838933040542e-3 2.795047733883e-2 4.554228081961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034837340544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.082316946325e-1 5.059406869024e-1 4.668074402914e-1 7.596851308439e-1 4.905405407822e-1 5.010583958759e-1 1.818693019549e-1 4.590690086984e-1 4.922118639905e-2 3.004310992111e-2 1.143737025915e-2 2.483636762576e-2 4.609710635721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976497676235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906866383129e-1 5.885899096767e-1 3.951956952443e-1 5.644390836822e-1 3.985099864711e-1 5.172487766692e-1 2.874414923668e-1 5.561431698766e-1 5.232504399182e-2 4.942267769893e-2 6.533141378811e-2 6.253486950492e-2 4.862891895184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995776116151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971638291401e-1 5.844809435389e-1 3.894960627186e-1 5.916114990191e-1 4.019249137681e-1 5.102166042651e-1 2.913825399782e-1 5.448905056500e-1 5.776687287534e-2 6.025586513049e-2 5.703567736305e-2 6.086529254357e-2 4.868551016112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024239241691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010749379661e-1 5.065366597724e-1 4.637840394810e-1 7.553874237062e-1 4.583099995062e-1 5.033468484075e-1 1.815995213748e-1 4.891759519875e-1 4.949492196519e-2 3.405216485837e-2 4.429819565188e-3 2.975861269979e-2 4.728834040116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987980689318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984913212879e-1 5.816038405684e-1 3.990521163961e-1 5.977422382218e-1 3.804638701810e-1 5.368282095060e-1 2.931246898264e-1 5.220959819643e-1 5.233581978428e-2 5.643570753288e-2 5.606339121039e-2 5.920702646731e-2 5.453647637107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975739176683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848676095277e-1 5.915840154800e-1 3.842113692121e-1 5.516639088449e-1 4.141020503298e-1 5.467989643340e-1 3.030427310460e-1 5.154442746115e-1 4.692545395261e-2 6.318761437030e-2 6.907308708710e-2 5.153582960500e-2 5.330226828231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021025400327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000686329766e-1 5.051529176362e-1 4.691749016212e-1 7.634272766448e-1 4.525293070607e-1 4.744988752696e-1 1.831999251882e-1 5.101666512750e-1 4.598614517323e-2 2.632559214391e-2 5.909441493141e-3 3.554218303417e-2 4.904355081064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993783340041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769591425350e-1 5.184661162420e-1 4.551864400602e-1 7.527345255293e-1 4.424205920065e-1 4.956284318699e-1 1.815466512043e-1 5.057581199043e-1 4.771357242032e-2 3.093651480687e-2 3.536773231856e-3 3.634857486378e-2 4.654788536640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978003696354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871985031475e-1 5.904143202783e-1 3.846728808302e-1 5.641709076381e-1 4.147777044057e-1 5.480727933015e-1 2.915514319860e-1 5.181832421395e-1 4.721332187812e-2 6.128503582213e-2 6.606066243456e-2 5.054367950055e-2 5.385921299225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996931623392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016202897602e-1 5.801655460752e-1 4.016808819702e-1 5.940093447416e-1 3.934597618183e-1 5.330718226256e-1 2.949835305634e-1 5.159653723920e-1 5.148103225012e-2 5.794747812277e-2 5.946822590464e-2 5.874312438312e-2 5.433521278472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018997430687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005465922737e-1 5.044583338349e-1 4.947179453099e-1 7.510446355176e-1 4.492263054930e-1 4.500705610999e-1 1.936534673366e-1 5.145573107617e-1 4.516126036048e-2 2.425770531224e-2 8.200759298134e-3 3.566903013677e-2 4.743352395238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995406708094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854629212741e-1 5.155188466003e-1 4.511000654452e-1 7.543410789874e-1 4.485999194137e-1 4.953234355576e-1 1.779577658787e-1 5.041657125351e-1 4.687299350434e-2 3.187895301728e-2 3.501462295343e-3 3.360858239270e-2 4.707497119253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975193313850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835112488466e-1 5.919161326889e-1 3.977649759321e-1 5.608290226853e-1 3.950487540503e-1 5.423512999236e-1 2.982951334964e-1 5.263124848170e-1 4.816681430097e-2 5.881637920166e-2 6.683425357413e-2 5.302561849097e-2 5.232119584201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027641700193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036445237662e-1 5.081007939696e-1 4.396228345315e-1 7.641723634364e-1 5.071913886148e-1 5.151607507336e-1 1.781898739951e-1 4.515922899650e-1 4.847021711951e-2 3.131202787489e-2 1.050718707587e-2 2.366806528480e-2 4.600938382545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994723469607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786198405539e-1 5.172434888212e-1 4.560251813948e-1 7.453460266451e-1 4.401247670482e-1 5.045515908732e-1 1.877848734778e-1 4.986729568799e-1 4.956996186153e-2 3.536065579931e-2 3.496460789053e-3 3.261068605560e-2 4.531697940703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990841861783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770889262882e-1 5.193959209822e-1 4.490196975590e-1 7.515347020178e-1 4.446383140579e-1 5.023960293634e-1 1.785430846190e-1 5.045251636961e-1 4.764173136000e-2 3.315505633149e-2 3.264150451554e-3 3.315781776350e-2 4.648126729276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034651802483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170108745285e-1 4.975225950879e-1 4.673202007129e-1 7.528795856708e-1 4.803833291230e-1 4.946713770585e-1 1.974218258398e-1 4.673300880803e-1 4.830509906779e-2 2.754217775139e-2 1.195906376043e-2 2.721247199746e-2 4.509311380418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984741277617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817269461963e-1 5.890255728163e-1 3.952358557879e-1 5.807724200820e-1 3.933822772792e-1 5.366496747533e-1 3.042692677653e-1 5.152646178957e-1 5.062788575184e-2 6.174163020484e-2 6.038861209673e-2 5.962359718061e-2 5.603291980756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021001414400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032473850367e-1 5.042589146637e-1 4.774217328471e-1 7.531493649039e-1 4.554205477420e-1 4.664337738006e-1 1.897593103881e-1 5.089554545661e-1 4.569326676286e-2 2.590670731923e-2 6.845329221362e-3 3.551003238861e-2 4.839959475993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018798369977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979296036842e-1 5.058175203086e-1 4.691322169174e-1 7.551316899514e-1 4.499279952843e-1 4.901637034586e-1 1.940308586160e-1 4.943497629239e-1 4.798518507121e-2 3.048094359159e-2 6.791390299103e-3 3.119353889355e-2 4.586396097711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011825525989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905060370288e-1 5.101933433427e-1 4.588154187320e-1 7.537684266554e-1 4.485263951796e-1 4.967623750745e-1 1.944375832960e-1 4.952779471692e-1 4.804094216354e-2 3.099082660954e-2 7.085719893263e-3 3.117101038418e-2 4.624950046031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991092481720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941362775927e-1 5.822170484407e-1 3.935863091436e-1 5.890568031891e-1 3.959952635951e-1 4.829763659266e-1 2.981645345794e-1 5.670106134056e-1 5.436041604345e-2 5.194770046276e-2 6.427336147547e-2 6.550708866316e-2 5.186069920264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994152437209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044046119695e-1 5.780058636792e-1 4.012006838224e-1 5.919838847663e-1 4.052340174322e-1 4.762294082385e-1 2.978573463243e-1 5.547139983034e-1 5.455706254347e-2 5.165486113315e-2 6.370186376167e-2 6.421865290269e-2 5.039018233255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008699403025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915390231016e-1 5.105719154337e-1 4.572972271292e-1 7.521459942446e-1 4.454315877397e-1 4.994509746190e-1 1.932462485717e-1 4.947374952760e-1 4.863134760220e-2 3.239484822594e-2 6.366973457595e-3 3.083822887658e-2 4.604753874748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016243372921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887368038284e-1 5.121308203406e-1 4.650943808396e-1 7.575337621781e-1 4.416142748791e-1 4.810658323010e-1 1.847348479887e-1 5.226500742144e-1 4.636953443668e-2 2.638434299209e-2 4.836403244589e-3 3.601917966003e-2 4.907311601745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998449719558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754951541974e-1 5.205371553447e-1 4.332969873806e-1 7.559655065146e-1 4.466671768248e-1 5.111085923922e-1 1.792484294557e-1 5.083226645345e-1 4.718931148097e-2 3.417908133869e-2 2.395064795511e-3 3.548346797666e-2 4.856112732194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994904331095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754432420446e-1 5.205537916600e-1 4.453696966802e-1 7.516616628870e-1 4.422249513963e-1 5.013205352347e-1 1.811170220786e-1 5.098322273080e-1 4.672692852178e-2 3.375189233282e-2 3.284172875806e-3 3.512349843728e-2 4.849470963811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015554041410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944605828672e-1 5.087411906358e-1 4.630835978300e-1 7.601550682776e-1 4.441462881868e-1 4.823216560635e-1 1.817166338182e-1 5.190027471640e-1 4.615337003740e-2 2.652332893389e-2 4.676428660725e-3 3.565650962789e-2 4.891663930725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956622376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747583098520e-1 5.210027758045e-1 4.450053602534e-1 7.523999467916e-1 4.425287807958e-1 5.092190113966e-1 1.780847565915e-1 5.066888039007e-1 4.831894682516e-2 3.422953015098e-2 2.276606463873e-3 3.343075141091e-2 4.701304213847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992866526449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750648865609e-1 5.203442315031e-1 4.448799454543e-1 7.511736940257e-1 4.369008230999e-1 5.043371301075e-1 1.793181614347e-1 5.155820017711e-1 4.757290838685e-2 3.324804211004e-2 2.494720072323e-3 3.427736985385e-2 4.767261206852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997046292512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784665892249e-1 5.176954710969e-1 4.462606178685e-1 7.623301110922e-1 4.429614165395e-1 5.029498595477e-1 1.740486044175e-1 5.079536842762e-1 4.697675452436e-2 3.304337669345e-2 1.997244918223e-3 3.483036796819e-2 4.753219434452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997693490035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800760043030e-1 5.176457253720e-1 4.432375464756e-1 7.615713274034e-1 4.444101567779e-1 5.081058954094e-1 1.715789255430e-1 5.074800398236e-1 4.699912198924e-2 3.299133023107e-2 1.638618199427e-3 3.424847649229e-2 4.771032201463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020260244802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964342215736e-1 5.073243964620e-1 4.657391888850e-1 7.619122061107e-1 4.513750520809e-1 5.034911032382e-1 1.809930785022e-1 4.882812850885e-1 5.002133010113e-2 3.493253727246e-2 5.103357369784e-3 2.879302719091e-2 4.585946092628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992849622697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745212855553e-1 5.198050652804e-1 4.356243601916e-1 7.520839305591e-1 4.524697189740e-1 5.123963899914e-1 1.815255516621e-1 4.992909771485e-1 4.729250914219e-2 3.577516027631e-2 2.910273651092e-3 3.180416171424e-2 4.735023855065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017608118800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974498052449e-1 5.065929719526e-1 4.539207719854e-1 7.493256022475e-1 4.792918324951e-1 5.072607822333e-1 1.925433658960e-1 4.698714896964e-1 4.760336542550e-2 3.252733340856e-2 7.246721875935e-3 2.804868876900e-2 4.592538756946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997314647218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039583309543e-1 5.788958734910e-1 3.952201468407e-1 6.063256376218e-1 3.944632131766e-1 5.072403206986e-1 2.906355517618e-1 5.399662265204e-1 5.906559413450e-2 6.242314337438e-2 5.476169077396e-2 5.502856507522e-2 4.933035279444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017849361923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922931893905e-1 5.120894060249e-1 4.672834432846e-1 7.514980773858e-1 4.667546999461e-1 4.972781837797e-1 1.877145284673e-1 4.804843039389e-1 4.810483722921e-2 3.345706601553e-2 7.170000084514e-3 2.712425003334e-2 4.659737634301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978640464945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907761969008e-1 5.880367642964e-1 4.144789795145e-1 5.602751381346e-1 3.911610970930e-1 5.064595465949e-1 2.945346845531e-1 5.543752067371e-1 5.237156055967e-2 4.907356033602e-2 6.696440303888e-2 6.358883240324e-2 4.654449478295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994114176359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.010351250800e-1 5.809486359135e-1 3.969505077348e-1 6.006270503115e-1 3.929086645555e-1 5.117428571753e-1 2.893792749455e-1 5.407497576616e-1 5.817469452992e-2 6.132318364120e-2 5.611298713010e-2 5.535136170693e-2 4.881007597333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016974336509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981927396806e-1 5.057505549501e-1 4.555902024887e-1 7.504496729204e-1 4.834218648898e-1 5.056558004392e-1 1.925662669993e-1 4.645542196498e-1 4.745827721445e-2 3.292931968417e-2 7.787050654046e-3 2.725207465169e-2 4.536629228678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994146163655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827693966571e-1 5.166487291849e-1 4.494072944250e-1 7.595953001495e-1 4.437097870319e-1 5.018365179173e-1 1.728460151843e-1 5.065543325525e-1 4.729465908109e-2 3.170212962114e-2 2.328856855640e-3 3.229793878563e-2 4.715520620950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991750371727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774909489874e-1 5.189294142984e-1 4.371934794305e-1 7.504302920563e-1 4.488306977907e-1 5.082306592377e-1 1.817959641974e-1 5.048197404774e-1 4.611287140126e-2 3.306278752935e-2 3.008825651091e-3 3.317533090236e-2 4.866935976696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995147028797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792900881107e-1 5.188056725703e-1 4.401562258954e-1 7.500001009118e-1 4.542050357134e-1 5.058411809107e-1 1.801379869446e-1 5.025283140405e-1 4.581840992208e-2 3.339285910743e-2 3.442252455472e-3 3.289824915183e-2 4.863065306258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994216094079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771664166815e-1 5.190162457729e-1 4.492340524109e-1 7.547742782943e-1 4.396245075965e-1 5.068255837395e-1 1.771754530929e-1 5.056568928543e-1 4.818704474836e-2 3.360571280245e-2 2.632936714756e-3 3.348877754475e-2 4.682819182621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994103866114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831653655960e-1 5.163588000078e-1 4.479939069369e-1 7.609143257053e-1 4.461733566986e-1 4.994767871050e-1 1.717754584221e-1 5.068052055075e-1 4.659816300005e-2 3.243151604486e-2 2.102727945987e-3 3.254775133690e-2 4.776050180717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995615046951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818429545389e-1 5.169939806179e-1 4.448251769616e-1 7.605985178958e-1 4.482287282764e-1 5.071312959184e-1 1.719935869204e-1 5.031452311246e-1 4.745156066047e-2 3.229837056659e-2 1.725418594251e-3 3.216044217448e-2 4.721978270170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995195056308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790918501880e-1 5.177997087731e-1 4.488808982630e-1 7.549686865370e-1 4.470937177235e-1 5.030229952679e-1 1.789440727611e-1 5.018469785782e-1 4.772602671462e-2 3.267185277780e-2 2.857762999512e-3 3.364403189252e-2 4.664647383158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019388424316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999052583659e-1 5.062523921564e-1 4.795511603458e-1 7.530173690922e-1 4.494736700512e-1 4.662333397848e-1 1.876379794003e-1 5.149341356866e-1 4.551392505588e-2 2.522205520165e-2 6.365094470444e-3 3.657938525155e-2 4.870265945282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996745881247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770450410921e-1 5.193287270207e-1 4.433017453179e-1 7.546766361590e-1 4.478032875405e-1 5.073402206154e-1 1.786013994514e-1 5.037595232194e-1 4.824157078698e-2 3.366913196798e-2 2.513613828126e-3 3.374095513356e-2 4.672402911414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995044382690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805668640215e-1 5.172529157666e-1 4.500835298740e-1 7.571178000367e-1 4.426146128132e-1 5.019469508897e-1 1.772017290462e-1 5.043256156956e-1 4.793083743389e-2 3.346843184769e-2 2.790582624083e-3 3.314512151938e-2 4.659939112131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019271490170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994200740077e-1 5.067176551622e-1 4.530145456439e-1 7.546498035943e-1 4.795577414296e-1 5.000464277697e-1 1.871222587902e-1 4.769905640097e-1 4.708255088235e-2 3.297318976257e-2 6.384177632746e-3 2.840661559621e-2 4.690588588895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994108431312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957430778417e-1 5.845356404696e-1 3.897938969068e-1 5.914677503034e-1 4.074141781550e-1 5.372291533062e-1 2.920415829228e-1 5.119795543842e-1 4.955528369827e-2 6.311012466692e-2 5.805293669046e-2 5.707915122406e-2 5.610610074217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997239407694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747580719405e-1 5.204370875013e-1 4.487881050737e-1 7.574791043722e-1 4.429736678758e-1 4.998869822239e-1 1.800644097214e-1 5.062483800392e-1 4.772680527591e-2 3.423995945484e-2 2.279998458056e-3 3.513447206891e-2 4.722236368861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008615524031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876648329892e-1 5.142581892844e-1 4.759604380542e-1 7.534549509782e-1 4.423401000077e-1 4.663007715688e-1 1.854107519857e-1 5.215710569222e-1 4.568468119027e-2 2.498825261639e-2 6.425862073914e-3 3.564343780218e-2 4.891219855808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972988374775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936963758001e-1 5.877333000827e-1 4.000054977681e-1 5.714872616567e-1 3.863799984419e-1 5.438105804114e-1 2.852326669016e-1 5.272042525314e-1 5.005576668533e-2 5.560313175678e-2 6.428817269216e-2 5.684625441657e-2 5.064511563007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037508090284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156382172521e-1 4.976445024593e-1 4.732554122323e-1 7.714195745300e-1 4.709951647535e-1 4.708628490227e-1 1.817079735836e-1 4.957256731551e-1 4.635132972085e-2 2.670038152014e-2 9.252130582851e-3 2.951777198088e-2 4.843710949106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021857942060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936681766000e-1 5.098867252944e-1 4.483466745469e-1 7.706529633912e-1 4.706958205979e-1 5.006937151722e-1 1.749304558284e-1 4.871215462839e-1 4.733964901343e-2 3.666414286014e-2 4.890878416812e-3 2.902361750598e-2 4.794357654857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005833948161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826361684571e-1 5.143122369392e-1 4.431539203043e-1 7.721751177210e-1 4.528240267124e-1 5.016320628647e-1 1.728622754555e-1 5.002117064188e-1 4.655775655069e-2 3.434957094424e-2 1.702094303219e-3 3.572389978581e-2 4.769311170431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999781071220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780875948310e-1 5.173579604390e-1 4.467341376881e-1 7.512776421993e-1 4.525315074773e-1 4.994790208954e-1 1.841227440843e-1 5.018609643684e-1 4.676484467775e-2 3.507947262912e-2 3.054923115409e-3 3.590629922712e-2 4.752395958799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993063816801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766805286421e-1 5.200472765105e-1 4.459916735516e-1 7.502107699774e-1 4.414916865171e-1 5.097540261485e-1 1.800803222705e-1 5.027047426566e-1 4.920115135159e-2 3.387477892411e-2 2.457461047682e-3 3.440599012681e-2 4.616340907676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986780888624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876724914203e-1 5.874344788865e-1 3.838629271135e-1 5.927662514567e-1 3.887349888080e-1 5.482271708037e-1 2.902157794939e-1 5.233130857481e-1 5.075458773900e-2 6.180874168416e-2 5.935590062361e-2 5.740282572386e-2 5.523165912239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979164897330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939900036159e-1 5.864418104884e-1 3.907375216964e-1 5.786619344984e-1 3.940139455296e-1 5.474356396755e-1 2.880195308024e-1 5.212335763793e-1 5.014003468666e-2 5.848718325211e-2 6.391226993100e-2 5.452131012980e-2 5.157013664409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014125357539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917039774737e-1 5.116779422435e-1 4.707941504263e-1 7.624651882911e-1 4.450679923643e-1 4.714865248703e-1 1.804773827298e-1 5.192377589526e-1 4.628840157096e-2 2.559498382390e-2 5.313258244332e-3 3.515946788110e-2 4.885832866738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996517363838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769963284069e-1 5.188623935463e-1 4.467189160572e-1 7.528095303331e-1 4.450936820542e-1 5.063658732861e-1 1.794750223309e-1 5.056163413046e-1 4.797000914646e-2 3.340466072366e-2 2.455553363374e-3 3.401009146755e-2 4.673896181822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997820056203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782268065463e-1 5.186282450536e-1 4.408797798208e-1 7.583563322165e-1 4.442393888753e-1 5.087612946384e-1 1.761495980947e-1 5.087805462705e-1 4.724979689760e-2 3.310778108452e-2 1.877153855180e-3 3.343182651984e-2 4.813150632962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011986569499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905682211262e-1 5.112854998077e-1 4.406310995376e-1 7.543262998810e-1 4.706377859582e-1 5.142816668288e-1 1.843127802103e-1 4.845523843208e-1 4.803092631888e-2 3.353632145456e-2 5.188994947285e-3 2.769583970722e-2 4.693874940072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995113874120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775610638853e-1 5.191719040089e-1 4.492456598017e-1 7.538584963348e-1 4.393158066034e-1 5.081438822010e-1 1.774666729404e-1 5.056702302019e-1 4.854163419855e-2 3.371726653776e-2 2.584930205679e-3 3.334348952007e-2 4.649283768005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993638962056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809605443819e-1 5.180083132592e-1 4.404317007225e-1 7.511427669311e-1 4.516903901351e-1 5.045595175892e-1 1.787755796212e-1 5.042594122320e-1 4.576102357033e-2 3.322251947766e-2 3.192033242809e-3 3.288931464801e-2 4.874584624467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979311548452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915203612431e-1 5.865914263518e-1 4.242048395666e-1 5.581549187457e-1 3.879693679916e-1 4.971477664032e-1 2.961312064993e-1 5.590669254279e-1 5.132251644581e-2 4.636819654206e-2 6.974970721446e-2 6.397908030043e-2 4.710523571955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016694590752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934038881303e-1 5.108971427702e-1 4.626326654621e-1 7.522233673856e-1 4.642581310013e-1 5.007722742335e-1 1.867962948087e-1 4.839261516550e-1 4.764989544311e-2 3.213387413982e-2 7.035080183861e-3 2.828796215517e-2 4.667786338340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997954209944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756441447967e-1 5.198209394499e-1 4.451433331240e-1 7.590219094464e-1 4.426515811952e-1 5.065669423253e-1 1.756531959757e-1 5.090610895435e-1 4.766668501536e-2 3.461444995498e-2 1.727871854525e-3 3.273740411813e-2 4.764466314469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001771902694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804475149612e-1 5.159657805937e-1 4.499727314760e-1 7.643378989369e-1 4.434266012624e-1 5.039785709779e-1 1.761778365488e-1 5.028287932289e-1 4.816125115961e-2 3.519228367249e-2 2.256507722318e-3 3.279905543551e-2 4.622707671883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995765600568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769092369612e-1 5.187140427137e-1 4.389742273111e-1 7.540635806492e-1 4.508282579910e-1 5.109698845781e-1 1.797387301629e-1 4.996121537024e-1 4.765680319229e-2 3.584626300640e-2 2.784154273872e-3 3.262991896023e-2 4.703834706559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018563674261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950466033701e-1 5.073390830817e-1 4.642823783414e-1 7.662177533419e-1 4.483317792248e-1 5.038605627648e-1 1.802578584202e-1 4.896870094280e-1 4.962630806884e-2 3.350102915984e-2 5.627698457969e-3 2.921070427224e-2 4.557490632929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002550188419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818943968795e-1 5.164700544957e-1 4.518894044790e-1 7.615991656225e-1 4.400615619944e-1 5.079744857483e-1 1.734614765643e-1 5.029915811935e-1 4.950022382758e-2 3.671353682878e-2 1.807074468855e-3 3.282250457579e-2 4.536472174122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997415651965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763399142606e-1 5.194189271384e-1 4.448652548423e-1 7.596186174281e-1 4.468271199817e-1 5.038324507950e-1 1.741048226223e-1 5.071635835896e-1 4.717661140352e-2 3.585859507053e-2 1.878602462592e-3 3.266771600903e-2 4.766343636128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014693212568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914043721089e-1 5.111386402968e-1 4.435096657953e-1 7.533227588112e-1 4.756176589178e-1 5.111683930452e-1 1.853607442099e-1 4.809924904572e-1 4.782357866743e-2 3.377599512660e-2 6.102891644102e-3 2.737778446048e-2 4.709823902740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998635417797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803467719726e-1 5.172960499368e-1 4.406753659559e-1 7.603539798174e-1 4.455844074887e-1 5.070825032117e-1 1.750263702529e-1 5.081755954988e-1 4.676536349874e-2 3.356813002576e-2 1.847300955348e-3 3.360459111505e-2 4.830898806748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998120495213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807531254205e-1 5.168362296157e-1 4.424234550072e-1 7.620059728796e-1 4.479507326165e-1 5.057243555291e-1 1.727441884924e-1 5.065862830587e-1 4.693898457005e-2 3.339293964509e-2 1.790576630801e-3 3.324625603943e-2 4.772739570826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998657981058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794816664519e-1 5.176083647609e-1 4.430919887543e-1 7.576278761486e-1 4.414277167576e-1 5.074893343767e-1 1.774160924205e-1 5.103423467378e-1 4.785966350993e-2 3.255167769409e-2 2.040513626602e-3 3.440242598974e-2 4.731831382900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987554714812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902031960777e-1 5.861367083188e-1 4.011908425225e-1 5.896002843237e-1 3.853121155375e-1 5.377422083816e-1 2.921982176953e-1 5.227320766391e-1 5.117728008252e-2 5.883388018018e-2 5.838522992273e-2 6.015414516297e-2 5.388852996770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975454561098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888928746350e-1 5.881291074454e-1 3.795459448220e-1 5.745179825130e-1 4.004966924054e-1 5.531184758205e-1 2.888992412879e-1 5.237825995933e-1 4.829256103746e-2 6.124038492371e-2 6.473209760765e-2 5.106934229198e-2 5.273725671464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016772554455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920750466694e-1 5.096728827720e-1 4.631759186360e-1 7.659737935645e-1 4.479771023689e-1 4.803288352134e-1 1.788412983881e-1 5.174929858937e-1 4.660130939601e-2 2.654383063284e-2 4.464803889588e-3 3.444346024470e-2 4.918128678566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995196231994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753934166188e-1 5.199546347406e-1 4.498111073627e-1 7.533852066472e-1 4.429795274843e-1 5.004051170257e-1 1.784656268387e-1 5.081948389229e-1 4.749937849512e-2 3.501285149895e-2 2.372331408357e-3 3.459024471152e-2 4.713195023874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022282204250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011170129474e-1 5.056017883934e-1 4.610211726979e-1 7.654906054233e-1 4.557791270144e-1 4.807144259781e-1 1.757652171256e-1 5.128861794280e-1 4.623166502929e-2 2.698682282877e-2 3.463766311418e-3 3.702304340021e-2 5.020137767282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016151876948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980926731879e-1 5.077034703552e-1 4.422526034809e-1 7.636124468041e-1 4.688361737858e-1 5.109375506487e-1 1.771072541311e-1 4.852314850344e-1 4.861172867655e-2 3.336535820800e-2 3.862701394916e-3 2.940225272362e-2 4.713617851702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997525999992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786757891919e-1 5.177853784468e-1 4.491260755217e-1 7.614280476694e-1 4.394137558778e-1 5.057176558712e-1 1.762515129002e-1 5.051894417466e-1 4.846708294874e-2 3.410390922450e-2 2.284243854335e-3 3.288724453065e-2 4.619586220834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998601650455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797661926690e-1 5.174690831996e-1 4.416432941214e-1 7.637798868947e-1 4.499505426655e-1 5.039641103867e-1 1.719809307594e-1 5.064580584349e-1 4.668190506318e-2 3.451548449854e-2 1.741687242797e-3 3.255511213262e-2 4.809536238677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986331596711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838504169308e-1 5.879261988775e-1 4.014899352014e-1 5.860080702116e-1 3.845717262570e-1 5.357424988090e-1 2.993981503540e-1 5.212387246495e-1 5.166540472948e-2 6.010470017590e-2 5.987160699583e-2 6.027276007032e-2 5.419140344895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013881707551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960075652776e-1 5.082588924630e-1 4.500396993797e-1 7.545407591189e-1 4.668591889184e-1 5.032989106293e-1 1.839111793841e-1 4.884493232224e-1 4.738880937171e-2 3.263753039180e-2 5.228391237997e-3 2.966379118296e-2 4.759766697320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992514156202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772133529298e-1 5.195865474291e-1 4.423051442502e-1 7.532025799123e-1 4.454093877889e-1 5.079759882372e-1 1.785624844002e-1 5.049954752176e-1 4.796331554199e-2 3.314940110302e-2 2.664513962655e-3 3.267011982069e-2 4.681584560843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993018367874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770417379099e-1 5.186211316973e-1 4.497210614408e-1 7.544187838345e-1 4.373864065203e-1 5.017114461013e-1 1.798044608246e-1 5.112572170534e-1 4.783740170913e-2 3.231631640054e-2 2.729227406959e-3 3.332415150532e-2 4.684902546963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016611331377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953926736618e-1 5.085957218559e-1 4.448519105162e-1 7.520213424406e-1 4.779747530804e-1 5.093535488195e-1 1.887077999324e-1 4.779790813916e-1 4.738220362183e-2 3.367816304388e-2 6.839024513073e-3 2.687598727432e-2 4.695912122548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976037920236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882439476523e-1 5.873493348880e-1 3.830797165014e-1 5.691888252167e-1 4.086958429805e-1 5.486919388837e-1 2.964104840905e-1 5.158956180035e-1 4.832672466986e-2 6.099994385260e-2 6.604360357648e-2 5.137757598499e-2 5.173436393579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014774654996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937339997397e-1 5.098563027244e-1 4.646651491518e-1 7.591929467721e-1 4.459172623865e-1 4.803426310845e-1 1.796290303977e-1 5.192614147829e-1 4.652175402143e-2 2.637570367223e-2 4.858771887597e-3 3.554229250192e-2 4.887739587337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997791017685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783632730353e-1 5.186404838133e-1 4.437143242950e-1 7.560850150714e-1 4.420309488183e-1 5.068464091456e-1 1.793748669794e-1 5.062905271747e-1 4.818217839307e-2 3.348049919978e-2 2.606763487092e-3 3.502719978406e-2 4.714852848812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994562401847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776333098668e-1 5.189944381090e-1 4.440777996425e-1 7.589537626373e-1 4.449508176319e-1 5.091761935043e-1 1.733570119646e-1 5.057854656880e-1 4.771721463022e-2 3.243425085380e-2 1.811840364079e-3 3.258184651244e-2 4.708845044187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998413746720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799759138526e-1 5.172771791913e-1 4.460505315203e-1 7.579622219898e-1 4.446437449628e-1 5.033681585462e-1 1.782672301915e-1 5.070096570268e-1 4.690064871041e-2 3.294325914524e-2 2.559300161806e-3 3.360950885551e-2 4.784639256556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999847561748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800091828957e-1 5.168889588409e-1 4.528539885008e-1 7.556098320925e-1 4.427166778021e-1 4.979380356908e-1 1.797948497384e-1 5.081773861982e-1 4.744286476457e-2 3.295950257414e-2 3.218830633801e-3 3.509893270397e-2 4.713851931176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018468580502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959142181290e-1 5.078322085797e-1 4.804998392367e-1 7.533827899775e-1 4.470101685830e-1 4.654598066128e-1 1.875697960959e-1 5.189226190495e-1 4.543815847199e-2 2.525760249477e-2 6.547032046529e-3 3.614295186644e-2 4.849138935806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994483943138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792072106036e-1 5.185341548117e-1 4.397206632681e-1 7.505632241292e-1 4.474862485175e-1 5.056220889538e-1 1.796556341629e-1 5.083696210505e-1 4.622027025050e-2 3.292478069883e-2 2.832895170226e-3 3.433272245447e-2 4.901442906646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994559787062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798586865442e-1 5.179202767604e-1 4.465308647409e-1 7.592920064960e-1 4.411713318933e-1 5.070205724986e-1 1.723001449535e-1 5.084754100542e-1 4.786907209504e-2 3.235666055010e-2 1.906805901554e-3 3.294049137574e-2 4.691746319834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998414173516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814046170058e-1 5.162091338595e-1 4.520904925756e-1 7.599581073653e-1 4.454645999661e-1 5.010821465253e-1 1.759895996172e-1 5.027011448538e-1 4.786130069230e-2 3.230254444291e-2 2.617647038605e-3 3.432833282756e-2 4.640450674628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997444458320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821319787978e-1 5.165898624048e-1 4.447611566768e-1 7.607409765055e-1 4.451504880936e-1 5.045022862926e-1 1.741952146255e-1 5.070850509081e-1 4.727521136854e-2 3.213830514093e-2 2.540587172172e-3 3.301269355903e-2 4.732064677442e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994300255847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209015621115e0 4.040035377334e-1 1.170585041947e0 1.137172906312e0 1.873330308760e0 1.445924232140e-1 7.668081963190e-2 -6.902957579440e-2 5.233138458664e-3 1.693310753243e-2 1.259279787651e-2 9.631764881423e-3 3.558364178977e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990793639198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210224010041e0 4.031284786697e-1 1.692408177138e0 1.130327629010e0 1.357067655681e0 -1.364413213312e-2 7.460458767342e-2 8.938135515754e-2 3.921883512042e-3 1.130227674008e-2 1.252342995986e-2 1.483645476862e-2 4.711832979448e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981837260199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198967278775e0 4.097995079984e-1 1.694888534027e0 1.126992829861e0 1.343993834115e0 -1.136535902646e-2 7.577639482249e-2 9.519581730369e-2 3.854050242580e-3 1.141113056793e-2 1.278074463530e-2 1.499292260938e-2 4.549574268069e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999698391457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218937905800e0 3.985768999766e-1 1.176911347058e0 1.140403472621e0 1.874733683884e0 1.381592929895e-1 7.505673705735e-2 -7.048476398560e-2 5.149520532873e-3 1.699850356150e-2 1.221335730858e-2 9.619931417351e-3 3.422503236984e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995516698917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225466820137e0 3.949802576278e-1 1.691242259479e0 1.140513225369e0 1.350035180992e0 -1.427328166870e-2 7.381382796351e-2 8.681894392256e-2 4.001531761580e-3 1.108568454069e-2 1.247600827383e-2 1.461734011997e-2 4.738900399263e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988330854251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207360392989e0 4.043188118990e-1 1.696239531150e0 1.126648646669e0 1.346201723137e0 -1.223164117415e-2 7.643617258460e-2 9.539957052280e-2 4.193245735397e-3 1.120859995796e-2 1.289195469747e-2 1.481735562132e-2 4.846490460531e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995027088958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227588423154e0 3.945147334495e-1 1.171245560303e0 1.139275585309e0 1.870243039780e0 1.393484946229e-1 7.404773003146e-2 -6.803317149817e-2 4.897442043936e-3 1.658532743358e-2 1.254630796561e-2 9.149574229243e-3 3.618042133929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993261880406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218423526613e0 4.008011989590e-1 1.658185176185e0 1.125254546204e0 1.394095009197e0 -4.793844658295e-3 7.645733957991e-2 7.684925437237e-2 3.758113703112e-3 1.149790388182e-2 1.239138769953e-2 1.549707617032e-2 4.845192498361e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.955135876412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.166108026425e0 4.280416049800e-1 1.133338433940e0 1.110052728286e0 1.842655877095e0 1.842680430771e-1 8.679249741563e-2 -4.731030913016e-2 5.318655249696e-3 1.735516019348e-2 1.485552494172e-2 9.541571002059e-3 4.118062936962e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990368439160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214954671318e0 4.023533854318e-1 1.668754973729e0 1.121149929053e0 1.380798108936e0 -6.739190232679e-3 7.894934259212e-2 8.193659726480e-2 3.894686846048e-3 1.147607723389e-2 1.237056446860e-2 1.561014134497e-2 4.859151173989e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979761458508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203224547500e0 4.086273466996e-1 1.680524795901e0 1.116474832594e0 1.366939399735e0 -7.299636342659e-3 7.700637577503e-2 8.687309519842e-2 3.709107419060e-3 1.145998466845e-2 1.259218730070e-2 1.520651244613e-2 4.422909613075e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979987525594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196287593897e0 4.114203925526e-1 1.700555263586e0 1.115103510699e0 1.339331285302e0 -1.034896039612e-2 7.818320208082e-2 1.010587477253e-1 4.057048885008e-3 1.132701223335e-2 1.320222412287e-2 1.502692573443e-2 4.783279170893e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972391804436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192240917701e0 4.144558610580e-1 1.684207031340e0 1.112415274167e0 1.344771376159e0 -6.397124005337e-3 7.964741591593e-2 1.025345667257e-1 4.082020254095e-3 1.147722147841e-2 1.309372596163e-2 1.516014710084e-2 4.703370580384e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967819416512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.181047874941e0 4.200197655092e-1 1.678605329869e0 1.109675528026e0 1.343324792193e0 -1.529389129952e-3 8.143484588559e-2 1.061453710403e-1 4.092629272033e-3 1.148510409920e-2 1.356831724637e-2 1.511847707431e-2 4.830770485432e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003141226742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236752760705e0 3.892269413409e-1 1.694558954588e0 1.143829201265e0 1.360162158892e0 -1.767514804668e-2 7.110071246108e-2 7.899539625996e-2 3.854373463998e-3 1.100309013983e-2 1.215677742360e-2 1.446971404130e-2 4.706294208521e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986256072168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212946850958e0 4.019960331055e-1 1.168878215373e0 1.126930494028e0 1.858159897482e0 1.517026677771e-1 7.754105302059e-2 -6.010327252202e-2 5.232727601739e-3 1.665015747346e-2 1.320347728086e-2 9.183939832357e-3 3.933830757765e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986007501295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211004279371e0 4.030079777724e-1 1.172335557273e0 1.128088632175e0 1.857690945237e0 1.518958137294e-1 7.618613032056e-2 -6.232371599384e-2 5.205721837109e-3 1.651870516985e-2 1.324736577450e-2 9.249431425117e-3 3.900657203502e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966112768957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177811118888e0 4.213833067533e-1 1.671123306211e0 1.120396661295e0 1.336152847038e0 1.573093313186e-3 8.132789527382e-2 1.070267098885e-1 4.215275826737e-3 1.162293206680e-2 1.351079520062e-2 1.511772612711e-2 4.851101075013e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.738988605283e-2" y3="-2.072206056702e-2" z3="5.417866534036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187119585277e0" y3="6.842928566061e-1" z3="-3.528616106970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158512344081e0" y3="2.125357530649e0" z3="-2.934816469149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.408887682383e-2" y3="2.882066013079e0" z3="6.304858040458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522939196543e0" y3="-7.328628504051e-3" z3="9.734372532447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275629540980e0" y3="6.801076167475e-1" z3="-1.942658100689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282427752583e0" y3="2.183449036554e0" z3="-1.186177231213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516843040334e0" y3="2.865884526088e0" z3="2.072585218411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958135491185e0" y3="1.447690435423e-2" z3="8.322914884566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717292094405e0" y3="7.200719326314e-1" z3="6.067286741002e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691623072719e0" y3="2.141898657582e0" z3="8.205515167736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908200493855e0" y3="2.890840093038e0" z3="-1.370981073742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380177220066e0" y3="-1.655083359349e-2" z3="-9.774219852392e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185288595982e0" y3="6.889127104478e-1" z3="-6.709829521411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205863516409e0" y3="2.140634803502e0" z3="-2.992110033207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400940403237e0" y3="2.881092317556e0" z3="6.050523406104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881940327117e0" y3="-1.807063367613e-2" z3="1.118146983163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646473662647e0" y3="6.847709986164e-1" z3="-2.087950081978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655602154429e0" y3="2.190478443773e0" z3="-8.268092445594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866977959465e0" y3="2.859405515174e0" z3="3.407087375715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230193822705e1" y3="-9.546263297730e-3" z3="2.009539475490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106692849856e1" y3="7.026306605949e-1" z3="2.007262120720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106596544001e1" y3="2.141923294893e0" z3="3.183630128260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227272992525e1" y3="2.867696032752e0" z3="3.432560538960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471712103334e1" y3="1.159369076952e-2" z3="-1.801633118283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351416474225e1" y3="6.955570325915e-1" z3="9.604364800934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347593150926e1" y3="2.153873171121e0" z3="-7.270251510874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475096235046e1" y3="2.901609435850e0" z3="-8.892100355439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724224384250e1" y3="-2.771575472031e-2" z3="-2.730232622962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594370307998e1" y3="7.392203142545e-1" z3="-3.281160083656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599504835406e1" y3="2.161904871360e0" z3="-4.256063823253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719445745913e1" y3="2.827585943083e0" z3="4.433788005394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969687329715e1" y3="1.507773147911e-2" z3="5.951202109164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846576182499e1" y3="7.301456953727e-1" z3="-5.048859313645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340073818e1" y3="2.104220627287e0" z3="-3.942968910530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965284004513e1" y3="2.858832598353e0" z3="-2.192934907173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291493341389e-2" y3="4.243186162303e0" z3="2.850384647354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236132958615e0" y3="4.952715801238e0" z3="3.045694846592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231755543708e0" y3="6.380704784028e0" z3="4.151975705891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.782135658376e-3" y3="7.091554023409e0" z3="4.301559834895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494734252100e0" y3="4.274480714280e0" z3="3.721495334221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252155563359e0" y3="4.977502807114e0" z3="4.017381324367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234789152508e0" y3="6.373975720017e0" z3="4.304686997219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467595858468e0" y3="7.108364173457e0" z3="3.390196066654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937800378187e0" y3="4.289973983557e0" z3="2.481476838452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718014149548e0" y3="4.982432255850e0" z3="3.953744118665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725620838644e0" y3="6.402293178966e0" z3="3.132912300506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922992092965e0" y3="7.072959976069e0" z3="7.525375875345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388167862372e0" y3="4.248255808905e0" z3="2.532908288413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151442189630e0" y3="4.969802562434e0" z3="2.577624702791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162364513545e0" y3="6.388881755769e0" z3="1.684856966787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385723644912e0" y3="7.059655345196e0" z3="6.948561428273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846117908768e0" y3="4.262671157772e0" z3="4.864210648284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616904481981e0" y3="4.965285864699e0" z3="3.927308795859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608804265749e0" y3="6.370664370164e0" z3="2.674684400095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849847472103e0" y3="7.057618700224e0" z3="2.088678603524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229344348761e1" y3="4.261930213924e0" z3="4.732908862468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107193027368e1" y3="4.977264784735e0" z3="5.470575401485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105613854629e1" y3="6.394599779578e0" z3="4.126875704614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292910147e1" y3="7.119728914150e0" z3="3.461984984971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475515809161e1" y3="4.307223800159e0" z3="2.823616918086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354084134123e1" y3="4.989349648799e0" z3="4.336993906096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353812955650e1" y3="6.400598380897e0" z3="4.487124647962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477072408323e1" y3="7.098839464523e0" z3="3.476994904744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721819731304e1" y3="4.261767722398e0" z3="1.271522564371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598702897700e1" y3="4.988002679175e0" z3="2.242853142569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597488298268e1" y3="6.389126234202e0" z3="2.299983952509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718281875101e1" y3="7.121180237391e0" z3="-1.039674322817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967327650889e1" y3="4.263837496012e0" z3="1.576129713569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843378330247e1" y3="4.933404611139e0" z3="1.622383286590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847704887405e1" y3="6.369060664253e0" z3="-5.950876419603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584247599e1" y3="7.099987218964e0" z3="2.695501413521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.342666705158e-2" y3="8.487102031872e0" z3="2.812894984617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230429010841e0" y3="9.217330071182e0" z3="2.800040585436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231717575501e0" y3="1.065364179814e1" z3="2.237919646551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.066303966422e-2" y3="1.137774729967e1" z3="8.928841593368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443479814366e0" y3="8.474208281578e0" z3="1.699737737357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201356512325e0" y3="9.174093598710e0" z3="-4.806472021232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226779449784e0" y3="1.065560326771e1" z3="-1.677657988513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490514786081e0" y3="1.136105866996e1" z3="9.710997412651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894471499706e0" y3="8.473127544182e0" z3="-3.372823443423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634415548374e0" y3="9.221694693197e0" z3="-2.005895901253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686320550778e0" y3="1.065892628908e1" z3="8.051616261016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912940094469e0" y3="1.134139930367e1" z3="2.249707589072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412250020590e0" y3="8.489164849548e0" z3="-2.317039143381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151123302548e0" y3="9.252678410477e0" z3="-3.491384174955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150339091615e0" y3="1.065381473249e1" z3="8.786030814054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362866018091e0" y3="1.132090306409e1" z3="2.503333507413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835817091160e0" y3="8.467848322419e0" z3="-1.796983304475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621707323440e0" y3="9.229807689690e0" z3="5.408551681001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612972543518e0" y3="1.059742855367e1" z3="1.864578874585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857366911061e0" y3="1.131730097782e1" z3="2.314531590702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232145203967e1" y3="8.461126935201e0" z3="2.651158406308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111030586284e1" y3="9.213327037788e0" z3="-2.854396992971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108201814679e1" y3="1.064935900058e1" z3="3.542804109483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228606452532e1" y3="1.134746187493e1" z3="1.099215274239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479479275839e1" y3="8.500161913138e0" z3="1.222182273115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356210986358e1" y3="9.141196014882e0" z3="-2.287426035286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353854815629e1" y3="1.069169282863e1" z3="-2.353970582897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477681257509e1" y3="1.137888666325e1" z3="4.858562557675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721558471467e1" y3="8.552333109319e0" z3="1.457163142236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598780285387e1" y3="9.236498124631e0" z3="1.082822970235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598881725163e1" y3="1.066477044938e1" z3="5.225954129840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722706848191e1" y3="1.133676511316e1" z3="1.148974023999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966045960597e1" y3="8.504694913621e0" z3="2.789421436882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842817610014e1" y3="9.226753976500e0" z3="2.324200538099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843038264982e1" y3="1.065082646968e1" z3="2.484849773861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967009897003e1" y3="1.136114106701e1" z3="2.618288679751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.414250309106e-3" y3="1.275860117419e1" z3="3.916187410395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205355291288e0" y3="1.349767425414e1" z3="1.561008596855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222143322949e0" y3="1.490157538215e1" z3="4.176331506404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.070068533024e-2" y3="1.562424055793e1" z3="-3.416903157554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494526766968e0" y3="1.275496007023e1" z3="1.637790550730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263094757301e0" y3="1.344240583072e1" z3="-2.134094183928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284975821815e0" y3="1.491073371500e1" z3="-3.404624939781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497179072037e0" y3="1.562478802967e1" z3="6.379256005132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915450210087e0" y3="1.275686952349e1" z3="3.700817509345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692047717644e0" y3="1.346894901597e1" z3="2.863697651088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687710509247e0" y3="1.490468320946e1" z3="2.516271039343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920084530266e0" y3="1.560196292387e1" z3="3.170983140031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376091558797e0" y3="1.274470636672e1" z3="3.865201061002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152308118232e0" y3="1.346087138761e1" z3="4.110395563152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157017538657e0" y3="1.487725136472e1" z3="3.509905529840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381167015050e0" y3="1.554982254543e1" z3="1.977333325099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848062418889e0" y3="1.272874233459e1" z3="3.068339703768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601945825910e0" y3="1.344916723346e1" z3="3.299158684032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584246032407e0" y3="1.484782700079e1" z3="1.939229078093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809114248567e0" y3="1.556683162337e1" z3="-1.862279188739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229402850314e1" y3="1.274155931075e1" z3="3.116353556873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106640379597e1" y3="1.341891775035e1" z3="2.810585398461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109256913673e1" y3="1.482475746296e1" z3="-9.320366105963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233304575342e1" y3="1.556346986690e1" z3="3.911646366609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473060082248e1" y3="1.277785134233e1" z3="2.008171366263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352746687418e1" y3="1.346791079940e1" z3="2.896422410754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352176042935e1" y3="1.490132304734e1" z3="2.203484302151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476982910054e1" y3="1.562973610469e1" z3="2.720637403568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725492588741e1" y3="1.277593470203e1" z3="-8.729715265774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596503540057e1" y3="1.352081928242e1" z3="-2.503322968703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599319686180e1" y3="1.494245987311e1" z3="2.857575519725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721594527062e1" y3="1.562018170542e1" z3="3.187271794942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968035258668e1" y3="1.278767698453e1" z3="2.565333622231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847741025439e1" y3="1.350660793650e1" z3="2.087618162530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846082518601e1" y3="1.490412396762e1" z3="2.628291923740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969002540114e1" y3="1.561048752230e1" z3="2.010052680956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.132500669075e-3" y3="1.709520842841e1" z3="-1.681394766804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228069268648e0" y3="1.776431142916e1" z3="2.152221367041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210798973188e0" y3="1.917172631937e1" z3="2.736474178810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.758616454283e-2" y3="1.986591657232e1" z3="2.066982753450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481375858661e0" y3="1.702799581573e1" z3="1.656262406972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274091025850e0" y3="1.776822216826e1" z3="9.471960848864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269698529874e0" y3="1.914883360988e1" z3="2.051139678108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509957087765e0" y3="1.986080337076e1" z3="2.271932094920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909559123673e0" y3="1.700171426921e1" z3="2.515031902991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712014676405e0" y3="1.772800571973e1" z3="2.792075345810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724246176323e0" y3="1.915403279058e1" z3="2.519208234934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953043951183e0" y3="1.987122705773e1" z3="1.883128709560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399232674266e0" y3="1.697320640548e1" z3="-1.586780719693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125030402840e0" y3="1.772732956079e1" z3="-8.032575629920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168116190833e0" y3="1.916891654475e1" z3="1.311287261393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386411114652e0" y3="1.984743517383e1" z3="1.001739771479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847869788150e0" y3="1.702816909333e1" z3="-1.738325060131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640090165138e0" y3="1.772949000554e1" z3="2.832719168512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630568446100e0" y3="1.912658361509e1" z3="9.094931888335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859768220565e0" y3="1.983112823045e1" z3="1.394282647497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230081680982e1" y3="1.698350070306e1" z3="-2.871277477163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105854727378e1" y3="1.771775264621e1" z3="-4.050712689966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108071840156e1" y3="1.911940838018e1" z3="9.486660946310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231290549466e1" y3="1.984675346138e1" z3="1.152713719238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478773169556e1" y3="1.702481206068e1" z3="1.892571255910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358046103271e1" y3="1.773888421755e1" z3="-1.990115552483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354200222260e1" y3="1.917594503621e1" z3="3.324028173607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475323156275e1" y3="1.987190594705e1" z3="4.263736868412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722472181919e1" y3="1.703500120770e1" z3="3.595035485250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599576480993e1" y3="1.773684836985e1" z3="2.760570889821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600231704397e1" y3="1.915524200896e1" z3="1.179937090125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721315523641e1" y3="1.983105798620e1" z3="8.820735375688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968731024365e1" y3="1.704546667894e1" z3="2.624569981283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845307304766e1" y3="1.774593177924e1" z3="3.468454408937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844697695408e1" y3="1.915627124669e1" z3="2.611226268331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967542807448e1" y3="1.987643258181e1" z3="2.236396458106e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.108729531738e-1" y3="1.648067883814e1" z3="-1.501638523917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674640315475e0" y3="1.730563737758e1" z3="-1.378684997014e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302081835408e1" y3="1.734363038231e1" z3="-1.500330500894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401978080396e0" y3="1.408803031888e1" z3="-1.530494645604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043408276836e1" y3="1.508182276019e1" z3="-1.398027487120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659094506466e1" y3="1.321005957906e1" z3="-1.311293661418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.196215459816e0" y3="9.852655527448e0" z3="-1.374815185213e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883527737732e0" y3="8.918032441577e0" z3="-1.549970725216e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354881574613e1" y3="9.919235800630e0" z3="-1.452062662595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111249417858e0" y3="8.792120461045e0" z3="-1.519869688422e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042868296391e1" y3="8.786044503450e0" z3="-1.493811206394e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786098463637e1" y3="6.732972254165e0" z3="-1.330077750215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.810007088627e0" y3="2.577984817581e0" z3="-1.505221869654e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490257438201e0" y3="2.620769606250e0" z3="-1.453937736697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401246161673e1" y3="2.626764931201e0" z3="-1.346139803225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305178061452e0" y3="1.471141510977e0" z3="-1.408804794559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.737897549829e0" y3="1.511466771914e0" z3="-1.390738323058e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660052074672e1" y3="2.874672890883e-1" z3="-1.540477023110e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0174,-.0207,.0542;-1.1871,.6843,-.0353;-1.1585,2.1254,-.2935;.0341,2.8821,.063;2.5229,-.0073,.0973;1.2756,.6801,-.1943;1.2824,2.1834,-.1186;2.5168,2.8659,.2073;4.9581,.0145,.0832;3.7173,.7201,.0607;3.6916,2.1419,.0821;4.9082,2.8908,-.1371;7.3802,-.0166,-.0098;6.1853,.6889,-.0671;6.2059,2.1406,-.2992;7.4009,2.8811,.0605;9.8819,-.0181,.1118;8.6465,.6848,-.2088;8.6556,2.1905,-.0827;9.867,2.8594,.3407;12.3019,-.0095,.201;11.0669,.7026,.2007;11.066,2.1419,.3184;12.2727,2.8677,.3433;14.7171,.0116,-.018;13.5142,.6956,.096;13.4759,2.1539,-.0727;14.751,2.9016,-.0889;17.2422,-.0277,-.273;15.9437,.7392,-.3281;15.995,2.1619,-.0426;17.1945,2.8276,.0443;19.6969,.0151,.0595;18.4658,.7301,-.0505;18.4234,2.1042,-.0394;19.6528,2.8588,-.2193;.0129,4.2432,.285;-1.2361,4.9527,.3046;-1.2318,6.3807,.4152;-.0068,7.0916,.4302;2.4947,4.2745,.3721;1.2522,4.9775,.4017;1.2348,6.374,.4305;2.4676,7.1084,.339;4.9378,4.29,.2481;3.718,4.9824,.3954;3.7256,6.4023,.3133;4.923,7.073,.0753;7.3882,4.2483,.2533;6.1514,4.9698,.2578;6.1624,6.3889,.1685;7.3857,7.0597,.0695;9.8461,4.2627,.4864;8.6169,4.9653,.3927;8.6088,6.3707,.2675;9.8498,7.0576,.2089;12.2934,4.2619,.4733;11.0719,4.9773,.5471;11.0561,6.3946,.4127;12.3029,7.1197,.3462;14.7552,4.3072,.2824;13.5408,4.9893,.4337;13.5381,6.4006,.4487;14.7707,7.0988,.3477;17.2182,4.2618,.1272;15.987,4.988,.2243;15.9749,6.3891,.23;17.1828,7.1212,-.104;19.6733,4.2638,.1576;18.4338,4.9334,.1622;18.477,6.3691,-.0595;19.6858,7.1,.2696;-.0334,8.4871,.2813;-1.2304,9.2173,.28;-1.2317,10.6536,.2238;-.0207,11.3777,.0893;2.4435,8.4742,.17;1.2014,9.1741,-.0481;1.2268,10.6556,-.1678;2.4905,11.3611,.0971;4.8945,8.4731,-.3373;3.6344,9.2217,-.2006;3.6863,10.6589,.0805;4.9129,11.3414,.225;7.4123,8.4892,-.2317;6.1511,9.2527,-.3491;6.1503,10.6538,.0879;7.3629,11.3209,.2503;9.8358,8.4678,-.1797;8.6217,9.2298,.0541;8.613,10.5974,.1865;9.8574,11.3173,.2315;12.3215,8.4611,.0265;11.1103,9.2133,-.2854;11.082,10.6494,.0354;12.2861,11.3475,.1099;14.7948,8.5002,.1222;13.5621,9.1412,-.2287;13.5385,10.6917,-.2354;14.7768,11.3789,.0486;17.2156,8.5523,.1457;15.9878,9.2365,.1083;15.9888,10.6648,.0523;17.2271,11.3368,.1149;19.6605,8.5047,.2789;18.4282,9.2268,.2324;18.4304,10.6508,.2485;19.6701,11.3611,.2618;-.0054,12.7586,.0392;-1.2054,13.4977,.1561;-1.2221,14.9016,.0418;-.0107,15.6242,-.3417;2.4945,12.755,.1638;1.2631,13.4424,-.2134;1.285,14.9107,-.3405;2.4972,15.6248,.0638;4.9155,12.7569,.3701;3.692,13.4689,.2864;3.6877,14.9047,.2516;4.9201,15.602,.3171;7.3761,12.7447,.3865;6.1523,13.4609,.411;6.157,14.8773,.351;7.3812,15.5498,.1977;9.8481,12.7287,.3068;8.6019,13.4492,.3299;8.5842,14.8478,.1939;9.8091,15.5668,-.1862;12.294,12.7416,.3116;11.0664,13.4189,.2811;11.0926,14.8248,-.0932;12.333,15.5635,.0391;14.7306,12.7779,.2008;13.5275,13.4679,.2896;13.5218,14.9013,.2203;14.7698,15.6297,.2721;17.2549,12.7759,-.0873;15.965,13.5208,-.025;15.9932,14.9425,.2858;17.2159,15.6202,.3187;19.6804,12.7877,.2565;18.4774,13.5066,.2088;18.4608,14.9041,.2628;19.69,15.6105,.201;.0071,17.0952,-.1681;-1.2281,17.7643,.2152;-1.2108,19.1717,.2736;.0276,19.8659,.2067;2.4814,17.028,.1656;1.2741,17.7682,.0947;1.2697,19.1488,.2051;2.51,19.8608,.2272;4.9096,17.0017,.2515;3.712,17.728,.2792;3.7242,19.154,.2519;4.953,19.8712,.1883;7.3992,16.9732,-.1587;6.125,17.7273,-.0803;6.1681,19.1689,.1311;7.3864,19.8474,.1002;9.8479,17.0282,-.0174;8.6401,17.7295,.0283;8.6306,19.1266,.0909;9.8598,19.8311,.1394;12.3008,16.9835,-.2871;11.0585,17.7178,-.0405;11.0807,19.1194,.0949;12.3129,19.8468,.1153;14.7877,17.0248,.1893;13.5805,17.7389,-.199;13.542,19.1759,.0332;14.7532,19.8719,.0426;17.2247,17.035,.3595;15.9958,17.7368,.2761;16.0023,19.1552,.118;17.2132,19.8311,.0882;19.6873,17.0455,.2625;18.4531,17.7459,.3468;18.447,19.1563,.2611;19.6754,19.8764,.2236;-.1109,16.4807,-1.5016;6.6746,17.3056,-1.3787;13.0208,17.3436,-1.5003;1.402,14.088,-1.5305;10.4341,15.0818,-1.398;16.5909,13.2101,-1.3113;1.1962,9.8527,-1.3748;6.8835,8.918,-1.55;13.5488,9.9192,-1.4521;4.1112,8.7921,-1.5199;10.4287,8.786,-1.4938;17.861,6.733,-1.3301;-1.81,2.578,-1.5052;5.4903,2.6208,-1.4539;14.0125,2.6268,-1.3461;1.3052,1.4711,-1.4088;8.7379,1.5115,-1.3907;16.6005,.2875,-1.5405;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="120">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.738988605283e-2" y3="-2.072206056702e-2" z3="5.417866534036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187119585277e0" y3="6.842928566061e-1" z3="-3.528616106970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158512344081e0" y3="2.125357530649e0" z3="-2.934816469149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.408887682383e-2" y3="2.882066013079e0" z3="6.304858040458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522939196543e0" y3="-7.328628504051e-3" z3="9.734372532447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275629540980e0" y3="6.801076167475e-1" z3="-1.942658100689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282427752583e0" y3="2.183449036554e0" z3="-1.186177231213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516843040334e0" y3="2.865884526088e0" z3="2.072585218411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958135491185e0" y3="1.447690435423e-2" z3="8.322914884566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717292094405e0" y3="7.200719326314e-1" z3="6.067286741002e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691623072719e0" y3="2.141898657582e0" z3="8.205515167736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908200493855e0" y3="2.890840093038e0" z3="-1.370981073742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380177220066e0" y3="-1.655083359349e-2" z3="-9.774219852392e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185288595982e0" y3="6.889127104478e-1" z3="-6.709829521411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205863516409e0" y3="2.140634803502e0" z3="-2.992110033207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400940403237e0" y3="2.881092317556e0" z3="6.050523406104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881940327117e0" y3="-1.807063367613e-2" z3="1.118146983163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646473662647e0" y3="6.847709986164e-1" z3="-2.087950081978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655602154429e0" y3="2.190478443773e0" z3="-8.268092445594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866977959465e0" y3="2.859405515174e0" z3="3.407087375715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230193822705e1" y3="-9.546263297730e-3" z3="2.009539475490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106692849856e1" y3="7.026306605949e-1" z3="2.007262120720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106596544001e1" y3="2.141923294893e0" z3="3.183630128260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227272992525e1" y3="2.867696032752e0" z3="3.432560538960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471712103334e1" y3="1.159369076952e-2" z3="-1.801633118283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351416474225e1" y3="6.955570325915e-1" z3="9.604364800934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347593150926e1" y3="2.153873171121e0" z3="-7.270251510874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475096235046e1" y3="2.901609435850e0" z3="-8.892100355439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724224384250e1" y3="-2.771575472031e-2" z3="-2.730232622962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594370307998e1" y3="7.392203142545e-1" z3="-3.281160083656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599504835406e1" y3="2.161904871360e0" z3="-4.256063823253e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719445745913e1" y3="2.827585943083e0" z3="4.433788005394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969687329715e1" y3="1.507773147911e-2" z3="5.951202109164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846576182499e1" y3="7.301456953727e-1" z3="-5.048859313645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340073818e1" y3="2.104220627287e0" z3="-3.942968910530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965284004513e1" y3="2.858832598353e0" z3="-2.192934907173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291493341389e-2" y3="4.243186162303e0" z3="2.850384647354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236132958615e0" y3="4.952715801238e0" z3="3.045694846592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231755543708e0" y3="6.380704784028e0" z3="4.151975705891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.782135658376e-3" y3="7.091554023409e0" z3="4.301559834895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494734252100e0" y3="4.274480714280e0" z3="3.721495334221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252155563359e0" y3="4.977502807114e0" z3="4.017381324367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234789152508e0" y3="6.373975720017e0" z3="4.304686997219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467595858468e0" y3="7.108364173457e0" z3="3.390196066654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937800378187e0" y3="4.289973983557e0" z3="2.481476838452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718014149548e0" y3="4.982432255850e0" z3="3.953744118665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725620838644e0" y3="6.402293178966e0" z3="3.132912300506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922992092965e0" y3="7.072959976069e0" z3="7.525375875345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388167862372e0" y3="4.248255808905e0" z3="2.532908288413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151442189630e0" y3="4.969802562434e0" z3="2.577624702791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162364513545e0" y3="6.388881755769e0" z3="1.684856966787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385723644912e0" y3="7.059655345196e0" z3="6.948561428273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846117908768e0" y3="4.262671157772e0" z3="4.864210648284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616904481981e0" y3="4.965285864699e0" z3="3.927308795859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608804265749e0" y3="6.370664370164e0" z3="2.674684400095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849847472103e0" y3="7.057618700224e0" z3="2.088678603524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229344348761e1" y3="4.261930213924e0" z3="4.732908862468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107193027368e1" y3="4.977264784735e0" z3="5.470575401485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105613854629e1" y3="6.394599779578e0" z3="4.126875704614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292910147e1" y3="7.119728914150e0" z3="3.461984984971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475515809161e1" y3="4.307223800159e0" z3="2.823616918086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354084134123e1" y3="4.989349648799e0" z3="4.336993906096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353812955650e1" y3="6.400598380897e0" z3="4.487124647962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477072408323e1" y3="7.098839464523e0" z3="3.476994904744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721819731304e1" y3="4.261767722398e0" z3="1.271522564371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598702897700e1" y3="4.988002679175e0" z3="2.242853142569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597488298268e1" y3="6.389126234202e0" z3="2.299983952509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718281875101e1" y3="7.121180237391e0" z3="-1.039674322817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967327650889e1" y3="4.263837496012e0" z3="1.576129713569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843378330247e1" y3="4.933404611139e0" z3="1.622383286590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847704887405e1" y3="6.369060664253e0" z3="-5.950876419603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584247599e1" y3="7.099987218964e0" z3="2.695501413521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.342666705158e-2" y3="8.487102031872e0" z3="2.812894984617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230429010841e0" y3="9.217330071182e0" z3="2.800040585436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231717575501e0" y3="1.065364179814e1" z3="2.237919646551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.066303966422e-2" y3="1.137774729967e1" z3="8.928841593368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443479814366e0" y3="8.474208281578e0" z3="1.699737737357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201356512325e0" y3="9.174093598710e0" z3="-4.806472021232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226779449784e0" y3="1.065560326771e1" z3="-1.677657988513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490514786081e0" y3="1.136105866996e1" z3="9.710997412651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894471499706e0" y3="8.473127544182e0" z3="-3.372823443423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634415548374e0" y3="9.221694693197e0" z3="-2.005895901253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686320550778e0" y3="1.065892628908e1" z3="8.051616261016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912940094469e0" y3="1.134139930367e1" z3="2.249707589072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412250020590e0" y3="8.489164849548e0" z3="-2.317039143381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151123302548e0" y3="9.252678410477e0" z3="-3.491384174955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150339091615e0" y3="1.065381473249e1" z3="8.786030814054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362866018091e0" y3="1.132090306409e1" z3="2.503333507413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835817091160e0" y3="8.467848322419e0" z3="-1.796983304475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621707323440e0" y3="9.229807689690e0" z3="5.408551681001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612972543518e0" y3="1.059742855367e1" z3="1.864578874585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857366911061e0" y3="1.131730097782e1" z3="2.314531590702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232145203967e1" y3="8.461126935201e0" z3="2.651158406308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111030586284e1" y3="9.213327037788e0" z3="-2.854396992971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108201814679e1" y3="1.064935900058e1" z3="3.542804109483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228606452532e1" y3="1.134746187493e1" z3="1.099215274239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479479275839e1" y3="8.500161913138e0" z3="1.222182273115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356210986358e1" y3="9.141196014882e0" z3="-2.287426035286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353854815629e1" y3="1.069169282863e1" z3="-2.353970582897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477681257509e1" y3="1.137888666325e1" z3="4.858562557675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721558471467e1" y3="8.552333109319e0" z3="1.457163142236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598780285387e1" y3="9.236498124631e0" z3="1.082822970235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598881725163e1" y3="1.066477044938e1" z3="5.225954129840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722706848191e1" y3="1.133676511316e1" z3="1.148974023999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966045960597e1" y3="8.504694913621e0" z3="2.789421436882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842817610014e1" y3="9.226753976500e0" z3="2.324200538099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843038264982e1" y3="1.065082646968e1" z3="2.484849773861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967009897003e1" y3="1.136114106701e1" z3="2.618288679751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.414250309106e-3" y3="1.275860117419e1" z3="3.916187410395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205355291288e0" y3="1.349767425414e1" z3="1.561008596855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222143322949e0" y3="1.490157538215e1" z3="4.176331506404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.070068533024e-2" y3="1.562424055793e1" z3="-3.416903157554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494526766968e0" y3="1.275496007023e1" z3="1.637790550730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263094757301e0" y3="1.344240583072e1" z3="-2.134094183928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284975821815e0" y3="1.491073371500e1" z3="-3.404624939781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497179072037e0" y3="1.562478802967e1" z3="6.379256005132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915450210087e0" y3="1.275686952349e1" z3="3.700817509345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692047717644e0" y3="1.346894901597e1" z3="2.863697651088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687710509247e0" y3="1.490468320946e1" z3="2.516271039343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920084530266e0" y3="1.560196292387e1" z3="3.170983140031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376091558797e0" y3="1.274470636672e1" z3="3.865201061002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152308118232e0" y3="1.346087138761e1" z3="4.110395563152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157017538657e0" y3="1.487725136472e1" z3="3.509905529840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381167015050e0" y3="1.554982254543e1" z3="1.977333325099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848062418889e0" y3="1.272874233459e1" z3="3.068339703768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601945825910e0" y3="1.344916723346e1" z3="3.299158684032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584246032407e0" y3="1.484782700079e1" z3="1.939229078093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809114248567e0" y3="1.556683162337e1" z3="-1.862279188739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229402850314e1" y3="1.274155931075e1" z3="3.116353556873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106640379597e1" y3="1.341891775035e1" z3="2.810585398461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109256913673e1" y3="1.482475746296e1" z3="-9.320366105963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233304575342e1" y3="1.556346986690e1" z3="3.911646366609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473060082248e1" y3="1.277785134233e1" z3="2.008171366263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352746687418e1" y3="1.346791079940e1" z3="2.896422410754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352176042935e1" y3="1.490132304734e1" z3="2.203484302151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476982910054e1" y3="1.562973610469e1" z3="2.720637403568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725492588741e1" y3="1.277593470203e1" z3="-8.729715265774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596503540057e1" y3="1.352081928242e1" z3="-2.503322968703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599319686180e1" y3="1.494245987311e1" z3="2.857575519725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721594527062e1" y3="1.562018170542e1" z3="3.187271794942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968035258668e1" y3="1.278767698453e1" z3="2.565333622231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847741025439e1" y3="1.350660793650e1" z3="2.087618162530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846082518601e1" y3="1.490412396762e1" z3="2.628291923740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969002540114e1" y3="1.561048752230e1" z3="2.010052680956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.132500669075e-3" y3="1.709520842841e1" z3="-1.681394766804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228069268648e0" y3="1.776431142916e1" z3="2.152221367041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210798973188e0" y3="1.917172631937e1" z3="2.736474178810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.758616454283e-2" y3="1.986591657232e1" z3="2.066982753450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481375858661e0" y3="1.702799581573e1" z3="1.656262406972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274091025850e0" y3="1.776822216826e1" z3="9.471960848864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269698529874e0" y3="1.914883360988e1" z3="2.051139678108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509957087765e0" y3="1.986080337076e1" z3="2.271932094920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909559123673e0" y3="1.700171426921e1" z3="2.515031902991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712014676405e0" y3="1.772800571973e1" z3="2.792075345810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724246176323e0" y3="1.915403279058e1" z3="2.519208234934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953043951183e0" y3="1.987122705773e1" z3="1.883128709560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399232674266e0" y3="1.697320640548e1" z3="-1.586780719693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125030402840e0" y3="1.772732956079e1" z3="-8.032575629920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168116190833e0" y3="1.916891654475e1" z3="1.311287261393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386411114652e0" y3="1.984743517383e1" z3="1.001739771479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847869788150e0" y3="1.702816909333e1" z3="-1.738325060131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640090165138e0" y3="1.772949000554e1" z3="2.832719168512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630568446100e0" y3="1.912658361509e1" z3="9.094931888335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859768220565e0" y3="1.983112823045e1" z3="1.394282647497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230081680982e1" y3="1.698350070306e1" z3="-2.871277477163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105854727378e1" y3="1.771775264621e1" z3="-4.050712689966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108071840156e1" y3="1.911940838018e1" z3="9.486660946310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231290549466e1" y3="1.984675346138e1" z3="1.152713719238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478773169556e1" y3="1.702481206068e1" z3="1.892571255910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358046103271e1" y3="1.773888421755e1" z3="-1.990115552483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354200222260e1" y3="1.917594503621e1" z3="3.324028173607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475323156275e1" y3="1.987190594705e1" z3="4.263736868412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722472181919e1" y3="1.703500120770e1" z3="3.595035485250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599576480993e1" y3="1.773684836985e1" z3="2.760570889821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600231704397e1" y3="1.915524200896e1" z3="1.179937090125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721315523641e1" y3="1.983105798620e1" z3="8.820735375688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968731024365e1" y3="1.704546667894e1" z3="2.624569981283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845307304766e1" y3="1.774593177924e1" z3="3.468454408937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844697695408e1" y3="1.915627124669e1" z3="2.611226268331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967542807448e1" y3="1.987643258181e1" z3="2.236396458106e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.108729531738e-1" y3="1.648067883814e1" z3="-1.501638523917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674640315475e0" y3="1.730563737758e1" z3="-1.378684997014e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302081835408e1" y3="1.734363038231e1" z3="-1.500330500894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401978080396e0" y3="1.408803031888e1" z3="-1.530494645604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043408276836e1" y3="1.508182276019e1" z3="-1.398027487120e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659094506466e1" y3="1.321005957906e1" z3="-1.311293661418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.196215459816e0" y3="9.852655527448e0" z3="-1.374815185213e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883527737732e0" y3="8.918032441577e0" z3="-1.549970725216e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354881574613e1" y3="9.919235800630e0" z3="-1.452062662595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111249417858e0" y3="8.792120461045e0" z3="-1.519869688422e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042868296391e1" y3="8.786044503450e0" z3="-1.493811206394e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786098463637e1" y3="6.732972254165e0" z3="-1.330077750215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.810007088627e0" y3="2.577984817581e0" z3="-1.505221869654e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490257438201e0" y3="2.620769606250e0" z3="-1.453937736697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401246161673e1" y3="2.626764931201e0" z3="-1.346139803225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305178061452e0" y3="1.471141510977e0" z3="-1.408804794559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.737897549829e0" y3="1.511466771914e0" z3="-1.390738323058e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660052074672e1" y3="2.874672890883e-1" z3="-1.540477023110e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0174,-.0207,.0542;-1.1871,.6843,-.0353;-1.1585,2.1254,-.2935;.0341,2.8821,.063;2.5229,-.0073,.0973;1.2756,.6801,-.1943;1.2824,2.1834,-.1186;2.5168,2.8659,.2073;4.9581,.0145,.0832;3.7173,.7201,.0607;3.6916,2.1419,.0821;4.9082,2.8908,-.1371;7.3802,-.0166,-.0098;6.1853,.6889,-.0671;6.2059,2.1406,-.2992;7.4009,2.8811,.0605;9.8819,-.0181,.1118;8.6465,.6848,-.2088;8.6556,2.1905,-.0827;9.867,2.8594,.3407;12.3019,-.0095,.201;11.0669,.7026,.2007;11.066,2.1419,.3184;12.2727,2.8677,.3433;14.7171,.0116,-.018;13.5142,.6956,.096;13.4759,2.1539,-.0727;14.751,2.9016,-.0889;17.2422,-.0277,-.273;15.9437,.7392,-.3281;15.995,2.1619,-.0426;17.1945,2.8276,.0443;19.6969,.0151,.0595;18.4658,.7301,-.0505;18.4234,2.1042,-.0394;19.6528,2.8588,-.2193;.0129,4.2432,.285;-1.2361,4.9527,.3046;-1.2318,6.3807,.4152;-.0068,7.0916,.4302;2.4947,4.2745,.3721;1.2522,4.9775,.4017;1.2348,6.374,.4305;2.4676,7.1084,.339;4.9378,4.29,.2481;3.718,4.9824,.3954;3.7256,6.4023,.3133;4.923,7.073,.0753;7.3882,4.2483,.2533;6.1514,4.9698,.2578;6.1624,6.3889,.1685;7.3857,7.0597,.0695;9.8461,4.2627,.4864;8.6169,4.9653,.3927;8.6088,6.3707,.2675;9.8498,7.0576,.2089;12.2934,4.2619,.4733;11.0719,4.9773,.5471;11.0561,6.3946,.4127;12.3029,7.1197,.3462;14.7552,4.3072,.2824;13.5408,4.9893,.4337;13.5381,6.4006,.4487;14.7707,7.0988,.3477;17.2182,4.2618,.1272;15.987,4.988,.2243;15.9749,6.3891,.23;17.1828,7.1212,-.104;19.6733,4.2638,.1576;18.4338,4.9334,.1622;18.477,6.3691,-.0595;19.6858,7.1,.2696;-.0334,8.4871,.2813;-1.2304,9.2173,.28;-1.2317,10.6536,.2238;-.0207,11.3777,.0893;2.4435,8.4742,.17;1.2014,9.1741,-.0481;1.2268,10.6556,-.1678;2.4905,11.3611,.0971;4.8945,8.4731,-.3373;3.6344,9.2217,-.2006;3.6863,10.6589,.0805;4.9129,11.3414,.225;7.4123,8.4892,-.2317;6.1511,9.2527,-.3491;6.1503,10.6538,.0879;7.3629,11.3209,.2503;9.8358,8.4678,-.1797;8.6217,9.2298,.0541;8.613,10.5974,.1865;9.8574,11.3173,.2315;12.3215,8.4611,.0265;11.1103,9.2133,-.2854;11.082,10.6494,.0354;12.2861,11.3475,.1099;14.7948,8.5002,.1222;13.5621,9.1412,-.2287;13.5385,10.6917,-.2354;14.7768,11.3789,.0486;17.2156,8.5523,.1457;15.9878,9.2365,.1083;15.9888,10.6648,.0523;17.2271,11.3368,.1149;19.6605,8.5047,.2789;18.4282,9.2268,.2324;18.4304,10.6508,.2485;19.6701,11.3611,.2618;-.0054,12.7586,.0392;-1.2054,13.4977,.1561;-1.2221,14.9016,.0418;-.0107,15.6242,-.3417;2.4945,12.755,.1638;1.2631,13.4424,-.2134;1.285,14.9107,-.3405;2.4972,15.6248,.0638;4.9155,12.7569,.3701;3.692,13.4689,.2864;3.6877,14.9047,.2516;4.9201,15.602,.3171;7.3761,12.7447,.3865;6.1523,13.4609,.411;6.157,14.8773,.351;7.3812,15.5498,.1977;9.8481,12.7287,.3068;8.6019,13.4492,.3299;8.5842,14.8478,.1939;9.8091,15.5668,-.1862;12.294,12.7416,.3116;11.0664,13.4189,.2811;11.0926,14.8248,-.0932;12.333,15.5635,.0391;14.7306,12.7779,.2008;13.5275,13.4679,.2896;13.5218,14.9013,.2203;14.7698,15.6297,.2721;17.2549,12.7759,-.0873;15.965,13.5208,-.025;15.9932,14.9425,.2858;17.2159,15.6202,.3187;19.6804,12.7877,.2565;18.4774,13.5066,.2088;18.4608,14.9041,.2628;19.69,15.6105,.201;.0071,17.0952,-.1681;-1.2281,17.7643,.2152;-1.2108,19.1717,.2736;.0276,19.8659,.2067;2.4814,17.028,.1656;1.2741,17.7682,.0947;1.2697,19.1488,.2051;2.51,19.8608,.2272;4.9096,17.0017,.2515;3.712,17.728,.2792;3.7242,19.154,.2519;4.953,19.8712,.1883;7.3992,16.9732,-.1587;6.125,17.7273,-.0803;6.1681,19.1689,.1311;7.3864,19.8474,.1002;9.8479,17.0282,-.0174;8.6401,17.7295,.0283;8.6306,19.1266,.0909;9.8598,19.8311,.1394;12.3008,16.9835,-.2871;11.0585,17.7178,-.0405;11.0807,19.1194,.0949;12.3129,19.8468,.1153;14.7877,17.0248,.1893;13.5805,17.7389,-.199;13.542,19.1759,.0332;14.7532,19.8719,.0426;17.2247,17.035,.3595;15.9958,17.7368,.2761;16.0023,19.1552,.118;17.2132,19.8311,.0882;19.6873,17.0455,.2625;18.4531,17.7459,.3468;18.447,19.1563,.2611;19.6754,19.8764,.2236;-.1109,16.4807,-1.5016;6.6746,17.3056,-1.3787;13.0208,17.3436,-1.5003;1.402,14.088,-1.5305;10.4341,15.0818,-1.398;16.5909,13.2101,-1.3113;1.1962,9.8527,-1.3748;6.8835,8.918,-1.55;13.5488,9.9192,-1.4521;4.1112,8.7921,-1.5199;10.4287,8.786,-1.4938;17.861,6.733,-1.3301;-1.81,2.578,-1.5052;5.4903,2.6208,-1.4539;14.0125,2.6268,-1.3461;1.3052,1.4711,-1.4088;8.7379,1.5115,-1.3907;16.6005,.2875,-1.5405;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5479753</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.6978506</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0080863</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8650891</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4202535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1080816</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5163141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0140602</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0329572</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5170397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3230923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0419439</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5084454</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4565633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0340177</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5067776</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4783715</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065781</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4886335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0309331</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065003</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4940357</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307401</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5063243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5007178</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306269</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5063376</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5038645</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5063367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5054696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306870</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5062907</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5061981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5063359</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5067239</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306324</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.506629</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.353892753242e-2 1.393331536397e-2 -1.822528879289e-2 -1.088194347299e-2 2.031726346853e-2 -1.821544626837e-2 -2.554673859714e-3 2.092344132719e-2 -3.683120328776e-2 -9.722396274609e-3 4.321707418622e-2 2.436266989351e-2 -1.831524149974e-2 4.935537155304e-2 2.374645048075e-3 1.216350656025e-2 4.133618341615e-2 -9.920829274265e-3 -1.765448930912e-2 4.569238688439e-2 -4.787907335274e-2 -4.182974178745e-2 -3.146913691002e-2 -1.589060314403e-2 -5.471822439161e-2 5.819964244413e-2 -3.034415642246e-2 -4.487736487687e-2 -4.751352351363e-2 -4.753781995367e-2 1.228765917158e-2 -2.912377458502e-3 -3.632384476230e-2 -3.709276712730e-2 -6.974449373768e-2 -1.660847463163e-2 1.778213717061e-2 2.949633219345e-2 -1.979936439330e-2 -8.216917040521e-3 3.714168452084e-2 7.626760023976e-3 5.141850406451e-2 4.641279397895e-2 3.941497861514e-2 3.427446994220e-2 -1.231668691562e-1 -2.977775459199e-2 -3.577617266910e-2 1.421284467627e-2 
8.044551269143e-3 -1.340517475890e-2 8.169940966893e-3 4.844442562991e-2 -4.068196117176e-2 -5.448068446771e-2 2.181615833246e-3 1.730522878957e-2 -3.585958037063e-2 -1.751375494748e-2 -2.031218258850e-2 -2.358999641300e-2 2.384366719007e-2 -2.850376849940e-2 -3.273384714626e-2 5.157270360296e-2 -5.254285758772e-2 6.696936870511e-2 -5.813531511912e-4 8.855209125609e-3 -3.098706970112e-2 -1.350039347921e-2 -1.872596563009e-2 2.275879488270e-2 1.468788327500e-2 3.756141558405e-2 -2.861689855026e-2 2.194322552343e-2 3.763713048305e-2 -1.203541333301e-1 3.560696905153e-2 4.514273264451e-2 -2.883842260110e-3 -1.166222197814e-2 -9.432565779167e-3 3.539092417784e-2 -4.957886192827e-2 3.313500761744e-2 -4.704651770140e-2 -7.381533174890e-2 5.602449300358e-2 2.926159037608e-2 -3.307256497126e-2 -8.272805553879e-2 -2.446561559241e-2 -5.773393951139e-2 -6.807911615896e-2 4.906684180049e-2 -2.454484142451e-2 7.572151917129e-2 -3.101757538840e-2 -1.983311813722e-3 5.069133709604e-2 4.703513573708e-2 -2.041755992445e-2 
-1.459431747070e-2 6.021736430753e-2 -2.455426305932e-2 5.022087943090e-2 -6.139294664600e-2 1.048332905524e-2 3.565236555407e-2 5.208400796576e-3 8.266410057800e-3 -1.614180965104e-2 1.624713864504e-2 1.885626716970e-2 3.070011961606e-2 -4.513486179007e-2 1.983499297611e-2 1.186840239372e-2 3.767629892175e-2 1.576854153049e-2 -3.940632740322e-2 -3.338256335996e-2 2.342896609012e-2 7.125156845483e-2 3.926065430079e-2 4.782714328256e-2 5.076219017057e-2 -2.366772005835e-2 4.182905771975e-2 -2.068663666877e-2 4.293740119722e-2 -5.170881432809e-2 -1.630104313116e-2 -3.124604181928e-2 -3.641184305993e-2 -2.055022138800e-2 6.024965498530e-2 2.221938312682e-2 -3.228227956958e-2 -3.051340843100e-3 2.781120996615e-2 1.596864797049e-2 -5.569951982172e-3 5.085961513980e-2 -2.475173014675e-2 -2.710089426595e-2 1.052673674879e-2 6.225961474211e-3 5.913246915443e-2 2.271367493737e-2 1.923464929802e-2 4.108247496809e-2 -6.067709196013e-2 2.344040029387e-2 1.225241833209e-2 7.347539377053e-3 -6.287203847220e-2 
-1.809948949867e-2 2.622247817964e-2 5.847899873830e-2 -6.077439351909e-2 -6.686975783697e-3 -4.059991032931e-2 4.719944221889e-2 -3.720394340269e-2 -1.281653864549e-2 1.918937545081e-2 3.174976837509e-2 1.074901890645e-2 -3.515389357074e-2 6.289992208558e-3 4.269399780615e-3 1.156217461366e-2 4.808283469636e-2 -2.043991830463e-2 -1.711907406895e-2 4.469785535669e-2 6.616755973813e-2 5.611335229581e-3 -5.393939964527e-2 -2.484457253991e-2 -9.438019997521e-4 -2.938491759450e-3 3.495555797144e-2 1.036287126226e-2 2.535018075561e-3 -7.770261121761e-2 1.016401599912e-2 6.790468929623e-3 5.445323519525e-2 3.275936164138e-2 8.581084588785e-3 -1.048705115307e-1 7.693800553342e-4 1.010892867317e-2 4.478273846683e-2 -7.303163850171e-2 4.889841827841e-2 -4.941897715111e-2 5.985436144018e-3 6.984605768808e-2 2.069681581745e-2 8.113722646539e-3 -4.279345905475e-2 -2.791053285580e-2 -2.656292794259e-2 -9.639485333609e-3 1.759189465843e-2 3.938542683136e-2 -1.358431966693e-2 -1.867630025793e-2 1.850178517124e-2 
1.971814267066e-4 2.896255305119e-2 4.375598626210e-2 4.284959586082e-2 -4.444268179856e-2 -3.198562786119e-2 8.087912475541e-3 1.738968977397e-2 -7.402762161456e-2 -8.416144569358e-3 2.469159114864e-2 4.961676023882e-2 -7.864175005676e-3 4.692615032614e-2 3.480641415864e-2 7.363972248975e-2 -4.280302687284e-2 1.021283129482e-2 3.218012160853e-2 -1.397001773161e-2 1.541173972160e-2 1.501830840294e-3 -2.316308128123e-2 -9.946605759206e-3 -2.037929251326e-2 1.303146437705e-2 3.662086976103e-2 -2.466136998577e-2 -2.161499898519e-2 -1.303670691895e-2 -4.500276885353e-2 4.994727813738e-2 -2.144552382367e-2 -4.862734769101e-2 7.961327806330e-2 4.723952011041e-2 -3.129082355123e-2 -3.924981818327e-2 -4.096240296774e-2 -7.584814091276e-3 2.855989027099e-2 -9.870535248187e-3 -1.245322448275e-4 -1.509076058779e-2 -1.052442070446e-2 -3.853412127677e-2 5.485452374327e-3 -9.476908470132e-3 3.578447427199e-3 -8.440240367124e-3 2.191765688364e-2 2.556362777386e-2 1.634048115205e-2 -2.105531966603e-2 3.084687568350e-2 
-7.658786523176e-4 4.962359813511e-2 -4.286170876016e-2 -4.420389111709e-3 -5.966336406028e-2 -7.465360801771e-2 -8.877615144748e-4 2.488713107732e-2 1.092908817070e-2 1.369356926007e-2 1.028317611162e-2 5.148740466391e-2 -2.514152245217e-3 -3.649689922821e-3 -5.957942381410e-2 -3.191662680521e-2 7.966390748117e-3 -1.851693875877e-2 5.590320339917e-3 2.697177599716e-3 -6.296829290558e-2 -2.696207449155e-2 2.288305501775e-2 -2.735321899569e-2 2.550884866086e-2 7.805355976837e-3 -1.913894164145e-2 -7.347218153580e-2 3.040148475631e-2 -2.827558429837e-2 2.780150627854e-2 -2.077618471181e-3 1.405287381489e-2 -6.717167061040e-2 -1.961952141529e-2 -8.178056442974e-2 2.075154351814e-2 1.197966524176e-3 -2.748976093791e-3 -3.874069890999e-2 5.579014084932e-3 5.707706475738e-2 7.610994824156e-2 9.303816212048e-2 1.223473349244e-2 -4.471317361800e-2 -8.160022369258e-2 2.183443320212e-2 2.692422103398e-2 -2.889427460293e-2 4.398509393247e-2 4.412549593453e-2 1.252552381618e-1 8.950316151078e-3 5.091674843851e-2 
-1.108260446643e-1 -1.077717871139e-2 -2.835767006749e-2 2.161235026946e-2 -3.959830119740e-3 -3.035327469029e-2 -4.373436123704e-2 -7.738919327742e-3 -1.043250645577e-2 -2.190546783329e-2 1.359796873085e-3 -4.912344212617e-2 6.509165341363e-2 -3.782611504261e-2 4.125688918694e-2 -1.354550758042e-2 -7.135603265716e-2 2.742857930604e-2 -1.342984905342e-2 -1.289580635246e-2 -3.845586397749e-2 -1.977598951235e-2 8.476040876771e-3 -6.501337557473e-2 -5.337976697524e-2 1.333780899077e-2 5.921212271499e-2 -2.055418182357e-2 2.387937705383e-2 -1.837822454194e-2 -1.150255885645e-2 1.355125649029e-2 -2.904326132467e-2 5.677659930953e-2 -3.153386452885e-2 -1.372901610987e-2 -2.895869140920e-2 3.451562564580e-2 -1.333194799596e-2 -7.230927873406e-3 2.535429484256e-2 1.777862882311e-2 4.667577203682e-3 -3.678211385018e-2 -6.313353393884e-2 6.297159204018e-2 1.719327445404e-3 3.895011629812e-2 -2.696502519793e-2 -4.347443401209e-2 -1.819905237873e-3 -3.342613455318e-2 1.193514326122e-2 5.513487398691e-2 9.154842542497e-3 
-1.616454353887e-2 -1.168517855715e-2 6.841721551782e-2 5.838445762969e-2 5.946478631563e-2 -7.256755457436e-4 -3.460478581516e-3 -3.066633757717e-2 2.403696757702e-2 -4.718377728041e-2 2.658460628762e-2 4.503810242275e-2 3.446008775262e-2 -1.759314585151e-2 2.852915227487e-2 -4.615844452644e-3 5.624376138547e-2 -5.871548488642e-2 -1.321611129288e-2 2.357897463443e-2 2.213142608737e-2 1.635206652938e-2 -2.361393473638e-2 -2.730557878087e-2 4.568119391115e-2 -3.358754051852e-2 2.934510705303e-2 -2.782347839623e-3 -8.811003558167e-2 5.429599647078e-2 -9.592511067047e-3 -8.184378240151e-2 4.967125363116e-2 -5.287470990518e-2 4.995342198403e-2 -9.085168083101e-2 -1.318511916148e-2 1.117812107768e-1 4.752902325219e-2 2.344284018626e-2 5.036179318907e-2 -1.112494082692e-1 -4.845041580732e-3 -9.916497526207e-3 -3.907685580155e-3 -2.324849676842e-2 -6.881077650936e-3 -8.954325640007e-2 4.168847632296e-4 2.294325608050e-2 2.539909080853e-2 7.660005437160e-3 -1.621318603831e-2 -7.896094589270e-3 2.634893202401e-2 
-8.306046035898e-3 -6.499526218207e-2 2.918147556581e-2 -6.149060026826e-2 -2.523115068795e-2 2.816134296462e-2 -6.759123399042e-2 -5.831210848423e-3 -7.842647156321e-3 2.385618791594e-2 -1.924706626763e-2 5.328705784846e-2 -4.352378049364e-2 7.362197573246e-3 6.009155299826e-3 4.111163821583e-2 -6.043445267882e-2 -1.851238631478e-2 1.945576816821e-2 -3.308427975879e-2 6.234530519797e-2 -3.024719740093e-2 4.199185206414e-2 -8.075510132998e-3 -3.588225204548e-2 1.138784220896e-3 6.275933779167e-2 1.341192463741e-2 -3.852042375810e-2 4.526096679744e-2 -5.106531261681e-2 -8.651554287571e-3 8.407342256233e-3 2.350062585879e-2 4.255953269993e-2 2.602808097305e-2 -1.523687680805e-3 9.589206334238e-3 3.412178283201e-2 -5.206193293265e-2 -4.167796458220e-2 -2.326428225080e-2 -1.763068599081e-3 3.493494175617e-2 -2.803321217245e-2 -1.031217067227e-2 -1.845479642030e-3 3.232378736631e-2 1.772024205713e-2 -3.104998643959e-2 1.562563073680e-2 4.363377452031e-2 -3.500883700417e-3 -4.621698410450e-2 -2.759219933854e-3 
2.494907778458e-2 -9.769422981168e-3 -7.076801893955e-2 -2.339731585619e-2 5.230781201990e-3 -2.616841644331e-3 -3.358417121286e-2 5.215429775695e-3 4.089959995596e-2 -1.125061200367e-2 -5.252849912999e-2 -6.990121384276e-2 3.174871226745e-2 -1.866760184792e-2 5.037287619963e-2 1.594500963805e-2 -6.259227398705e-3 2.160789359859e-2 1.330849724685e-2 -6.737645991239e-2 8.358313636255e-3 -1.486482493534e-2 2.971508379968e-2 1.718003732342e-2 3.062628989923e-2 7.788923263909e-3 -6.805582675134e-2 1.437478990807e-2 4.668216976102e-2 8.083070049170e-2 6.778016661350e-2 -1.040309835192e-2 -9.302082665194e-2 -2.981845484624e-2 -1.432806737468e-2 7.872484262576e-2 2.813183553863e-2 -1.523420972058e-2 6.713324866478e-3 2.454249425409e-2 5.608670848895e-2 6.768993031746e-2 4.129457433147e-2 4.832074960852e-2 -7.306226338149e-3 7.329898843072e-3 4.774186808646e-3 1.648699864823e-2 -1.094212379789e-2 1.727008426168e-2 -1.684800511835e-2 1.392662396632e-2 -7.723714935019e-2 1.106822473046e-1 -2.930982157671e-4 
4.981194102590e-2 2.376953368494e-2 4.558462425816e-2 8.458950033708e-2 -4.663760147717e-2 -6.217648404545e-2 4.368687095735e-2 3.585893487075e-2 -6.813445009946e-2 -4.824905332982e-2 2.947329157173e-3 1.796155650421e-2 4.152051013717e-2 1.770578436980e-2 -5.947050647188e-2 1.103545527270e-2 3.445006450028e-2 -3.732412888499e-2 -2.662071154087e-2 -6.259050036187e-2 1.551505108129e-2 7.757975871957e-2 1.133208015878e-1 1.346484260883e-2 -2.002815376573e-2 2.650919623207e-4 -6.417915541688e-2 5.059362656420e-2 -3.478995027046e-2 2.545031221890e-2 9.265517860948e-3 -1.723482859766e-2 4.355565119872e-2 2.020389100333e-2 5.013006171811e-3 -1.167300400918e-2 -4.851825627751e-2 -2.257272619051e-2 -3.011921482113e-2 -1.756828247128e-2 -2.161225939436e-2 1.272691331339e-2 3.394443198265e-2 4.022948374601e-3 5.301183796651e-3 -4.505149632011e-2 -1.017650217271e-2 5.000209416831e-2 -6.553877252932e-4</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.955450470181e-2 6.087028574319e-3 6.416611312239e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.252552381618e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.880526351789e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.252552381618e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018278509265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931743557300e-1 5.097204012591e-1 4.624145343551e-1 7.568927309055e-1 4.545191681261e-1 5.049537790621e-1 1.830591059118e-1 4.893413233701e-1 4.936943743006e-2 3.294575662764e-2 5.205978627542e-3 3.087435529801e-2 4.580758256189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020249866647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988785234360e-1 5.059373870724e-1 4.668829655111e-1 7.602946149509e-1 4.543667864048e-1 4.759149172107e-1 1.840663296687e-1 5.114468576242e-1 4.620043861054e-2 2.662113522168e-2 5.378225891432e-3 3.532878756428e-2 4.893289748015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987721852159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868735287193e-1 5.875798988952e-1 3.899409250290e-1 5.820261275420e-1 3.951626657879e-1 5.411402366514e-1 3.033703217129e-1 5.124891979800e-1 5.017937835325e-2 6.371825215219e-2 6.135416933824e-2 5.804162377753e-2 5.584552621949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034008394648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147880562701e-1 4.991456031895e-1 4.646193518466e-1 7.611913878093e-1 4.878319040464e-1 5.003382356072e-1 1.874345083032e-1 4.592045416857e-1 4.860726813022e-2 2.970816100864e-2 1.056829223749e-2 2.549691063961e-2 4.507417387438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012840206900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938491362867e-1 5.099559183928e-1 4.516733936185e-1 7.606081305830e-1 4.575388738942e-1 5.074200146465e-1 1.834820570010e-1 4.874531194640e-1 4.794660677115e-2 3.207115804082e-2 5.343840260186e-3 2.880594040388e-2 4.669201753752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992987190161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959831654118e-1 5.839450974512e-1 3.960075796787e-1 5.919806886574e-1 3.951595944505e-1 4.966599459835e-1 2.920637101943e-1 5.562416723716e-1 5.662987461279e-2 5.722858733405e-2 5.955689274772e-2 6.202482040755e-2 4.950556086022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979017090352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949232997528e-1 5.859918443832e-1 3.969698097064e-1 5.785001952162e-1 3.864432518016e-1 5.058692457972e-1 2.864536455549e-1 5.632859022706e-1 5.289131584918e-2 4.978107346262e-2 6.484856485279e-2 6.365631921655e-2 4.940262248836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019075944939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887580061209e-1 5.115682701414e-1 4.574859655439e-1 7.637485052362e-1 4.622053865014e-1 4.986546000416e-1 1.878883235591e-1 4.846489364315e-1 4.775908424238e-2 3.257465556954e-2 6.297473740143e-3 3.035190150117e-2 4.713483630979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989360173226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775461464696e-1 5.190603514069e-1 4.520498177766e-1 7.526096131909e-1 4.328655032399e-1 5.014114752331e-1 1.792719159859e-1 5.116063502887e-1 4.752106582906e-2 3.161937323814e-2 3.089044390618e-3 3.391955825298e-2 4.678995792392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997587855109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753967768188e-1 5.205155835215e-1 4.416681368125e-1 7.507087036965e-1 4.513072942857e-1 5.060660288196e-1 1.807085002549e-1 5.033668360195e-1 4.666238624119e-2 3.522181369774e-2 3.191860305516e-3 3.430661218821e-2 4.846732244732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008092099552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920280405707e-1 5.118005918184e-1 4.294530851808e-1 7.452951850127e-1 4.733195988653e-1 5.162635339268e-1 1.891458916183e-1 4.850331146678e-1 4.641367434816e-2 3.494618713488e-2 6.666526126576e-3 2.853939793908e-2 4.918727234293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973669445817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925399656963e-1 5.852101905043e-1 3.997437230166e-1 5.664364555404e-1 3.869089174881e-1 5.455779100850e-1 2.964442683937e-1 5.230832333032e-1 4.910843192235e-2 5.798462859784e-2 6.931989752860e-2 5.082701438253e-2 5.048480935765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020097087728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969460619433e-1 5.071557536963e-1 4.604872060156e-1 7.689710568951e-1 4.539928188007e-1 5.006339828680e-1 1.788758986557e-1 4.913151190347e-1 4.843921968372e-2 3.213958753174e-2 3.992285882057e-3 3.022688728236e-2 4.692120943881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018268863952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981110323031e-1 5.067165407711e-1 4.644986382404e-1 7.560912008567e-1 4.601513644893e-1 4.766297756045e-1 1.846286721102e-1 5.092865558854e-1 4.519405528772e-2 2.718557173652e-2 5.040732222059e-3 3.574768867075e-2 4.898703577431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995601652614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897391581980e-1 5.844916341575e-1 3.914392252099e-1 5.975866172080e-1 4.008146266186e-1 5.371058995405e-1 3.015435360657e-1 5.031775460927e-1 5.144007556564e-2 6.266519400888e-2 5.750193257521e-2 6.026765762209e-2 5.782854975119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034312061453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138526793279e-1 4.991924362662e-1 4.636429748032e-1 7.631558055793e-1 4.787485750730e-1 4.995278426283e-1 1.903235676492e-1 4.655591895134e-1 4.843433870114e-2 3.015855716847e-2 9.804059666490e-3 2.579353037615e-2 4.611850469989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013598373738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953582742012e-1 5.097412252898e-1 4.536271937878e-1 7.585803921451e-1 4.666458395327e-1 5.048861634872e-1 1.821815216365e-1 4.815787450095e-1 4.735089462998e-2 3.286569334970e-2 5.334274201058e-3 2.863819648503e-2 4.680995998267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992941184117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966186763637e-1 5.826826911629e-1 3.890472120287e-1 5.999384052182e-1 3.970330473905e-1 4.974803325294e-1 2.916038935277e-1 5.534827082586e-1 5.809536082991e-2 5.859527729943e-2 5.715465969261e-2 6.106675324671e-2 5.014216656866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978151299456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956553637692e-1 5.844684265400e-1 4.051028724557e-1 5.674756373411e-1 3.909547501850e-1 4.998377101240e-1 2.939816311973e-1 5.607709308524e-1 5.143494672029e-2 4.725240470949e-2 6.837439406120e-2 6.415870757721e-2 4.868352392311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013161034165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894728171141e-1 5.116190660206e-1 4.604562362059e-1 7.513983491705e-1 4.634232598949e-1 4.989083549774e-1 1.942013883236e-1 4.818642469528e-1 4.790095235532e-2 3.087657266489e-2 7.634764664894e-3 2.927748666687e-2 4.612753915363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997040610200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781450610471e-1 5.187305507354e-1 4.463936999570e-1 7.602017475436e-1 4.441703564458e-1 5.069728031229e-1 1.741416763309e-1 5.042491961977e-1 4.795180597829e-2 3.238829645403e-2 1.882818544385e-3 3.481593944804e-2 4.699665839463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999869179267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817401070602e-1 5.167013782393e-1 4.438382045748e-1 7.558082965399e-1 4.513392044380e-1 5.001575480247e-1 1.786733898914e-1 5.059253533279e-1 4.558275920549e-2 3.338451665645e-2 3.007455748978e-3 3.484942394923e-2 4.886154161019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994615411609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780245071661e-1 5.194277068680e-1 4.377759838566e-1 7.488329937860e-1 4.499608417875e-1 5.054255144094e-1 1.806066990040e-1 5.071985317953e-1 4.558334031604e-2 3.337215857987e-2 2.955231833866e-3 3.553453090563e-2 4.991737130090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015951042845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935424472622e-1 5.100407834430e-1 4.495581450651e-1 7.569215829928e-1 4.830384755495e-1 5.051841716110e-1 1.864988312381e-1 4.708169782672e-1 4.700060266169e-2 3.217507235633e-2 7.396594060880e-3 2.712883264674e-2 4.664852569013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011093141311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965818165409e-1 5.086979803780e-1 4.479643935317e-1 7.455064733756e-1 4.676063174137e-1 5.044841486186e-1 1.887410869901e-1 4.887783780469e-1 4.712161496498e-2 3.399557431335e-2 6.134511707305e-3 2.805769911337e-2 4.742314631652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023619470525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988826809919e-1 5.055428576076e-1 4.641672102162e-1 7.734611006192e-1 4.544982005400e-1 4.787839447561e-1 1.770962410761e-1 5.092403347208e-1 4.649674405598e-2 2.661415163385e-2 4.412282577240e-3 3.527469725103e-2 4.914902447943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986767179863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910886864714e-1 5.880048355860e-1 3.853853827745e-1 5.709632097229e-1 4.149535302282e-1 5.433341552645e-1 2.965833567794e-1 5.133331527266e-1 4.789609879894e-2 6.349025778241e-2 6.481392841224e-2 5.290419457901e-2 5.401639073704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973341524876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875310231122e-1 5.911175873188e-1 3.959052755653e-1 5.855856797894e-1 3.719866466580e-1 5.466121843050e-1 2.834618184100e-1 5.315484351882e-1 5.166032669862e-2 5.513246717118e-2 5.825867768908e-2 6.255371042803e-2 5.198769254236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980312862896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952481973207e-1 5.829872938876e-1 3.920677350267e-1 5.840598761041e-1 3.977667566649e-1 5.435545712038e-1 2.933373505957e-1 5.129453827068e-1 4.987834863895e-2 5.832897187711e-2 6.472367555257e-2 5.353322852633e-2 5.188147479078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989814533950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916438547852e-1 5.835348003216e-1 3.976134822192e-1 5.869196794524e-1 3.964983601461e-1 5.356177025462e-1 3.003018546650e-1 5.122537112958e-1 5.088506066745e-2 6.330515884349e-2 6.038723859255e-2 5.627016938496e-2 5.458346103022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034740293442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140018990266e-1 4.987577887609e-1 4.658217224307e-1 7.775822435664e-1 4.658027658101e-1 4.762001515956e-1 1.750450843979e-1 5.009836470043e-1 4.696661368546e-2 2.680368001205e-2 6.825491193577e-3 3.133065653052e-2 4.861854942789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000298882934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751191974104e-1 5.185452311131e-1 4.450842855396e-1 7.530513230843e-1 4.464131070897e-1 4.999577935667e-1 1.834929411132e-1 5.092764154760e-1 4.660350355192e-2 3.446525268599e-2 2.247017405618e-3 3.771089334073e-2 4.833192155660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995055173861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780418986460e-1 5.179159520625e-1 4.531152087505e-1 7.510998723499e-1 4.346748946155e-1 4.994440685356e-1 1.817984412508e-1 5.123200571243e-1 4.740733580579e-2 3.327595405226e-2 3.213302529979e-3 3.573382153925e-2 4.701436659847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012293728257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909503646432e-1 5.114002421540e-1 4.423442957705e-1 7.537020285658e-1 4.677187013764e-1 5.158316094366e-1 1.859463803569e-1 4.804359082433e-1 4.974995367620e-2 3.506659573030e-2 5.423177963915e-3 2.787044615561e-2 4.585402418473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009745860065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933001202927e-1 5.100481430849e-1 4.433131038194e-1 7.564912484605e-1 4.618712438521e-1 5.157319191722e-1 1.832375669219e-1 4.827976399799e-1 4.996126906967e-2 3.393850190282e-2 5.100332825549e-3 2.846371120351e-2 4.549105948021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973491558391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904521603905e-1 5.869710002168e-1 3.948768008296e-1 5.747220411660e-1 3.846398473955e-1 5.442842088908e-1 2.933947724927e-1 5.267223233890e-1 5.029759806150e-2 5.780959572416e-2 6.455758955994e-2 5.351652714997e-2 5.124709312415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996245872066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803414432834e-1 5.164547570393e-1 4.572800911781e-1 7.522655750501e-1 4.447102387267e-1 4.983789038081e-1 1.845587875619e-1 4.967649122964e-1 4.849166948288e-2 3.546501077026e-2 3.785427332754e-3 3.249140491510e-2 4.525765062118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997572936153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805093844488e-1 5.165677381206e-1 4.452140926799e-1 7.612091609917e-1 4.503641006449e-1 4.989178493115e-1 1.780567802576e-1 5.032180427161e-1 4.659003458693e-2 3.250445869118e-2 3.179754070137e-3 3.396481323150e-2 4.727672640160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000164392161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773921827424e-1 5.190939777248e-1 4.441838972512e-1 7.584437235491e-1 4.549153637843e-1 5.033988345415e-1 1.764001435053e-1 5.008061973429e-1 4.659702349596e-2 3.474053611849e-2 2.225908802888e-3 3.387197613633e-2 4.809462716621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996513022811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808578887978e-1 5.170791570068e-1 4.519097878930e-1 7.607696007373e-1 4.396346586051e-1 5.009087435439e-1 1.744071114872e-1 5.063746456170e-1 4.774943602341e-2 3.523615622103e-2 2.046729464472e-3 3.289088476070e-2 4.664822265273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001181235718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826476817461e-1 5.151593306727e-1 4.492154966982e-1 7.677484713474e-1 4.466410279121e-1 4.968229163184e-1 1.726951801770e-1 5.052065559777e-1 4.627696344865e-2 3.527347394060e-2 2.252880905170e-3 3.347808331771e-2 4.776317325673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998042440558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849950653474e-1 5.147561826756e-1 4.491776212551e-1 7.661397760149e-1 4.498763672262e-1 5.072016432856e-1 1.669321066332e-1 4.950489281593e-1 4.850467792183e-2 3.573670169166e-2 2.014508974737e-3 3.238249068633e-2 4.527637068659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999948139586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842800763131e-1 5.147356385158e-1 4.440383431546e-1 7.682436428386e-1 4.520124883458e-1 5.099047252520e-1 1.684190668145e-1 4.945014026338e-1 4.875358990447e-2 3.590788275987e-2 1.730136564770e-3 3.200797158794e-2 4.541317490029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993250876915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787955770156e-1 5.172062379088e-1 4.512650891987e-1 7.493420599831e-1 4.440046582545e-1 5.041241957887e-1 1.862727443244e-1 4.969561427562e-1 4.892802077074e-2 3.567612459230e-2 3.187263298126e-3 3.179450772377e-2 4.569825529976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014372847327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901952663593e-1 5.111121614407e-1 4.784326201741e-1 7.505006325599e-1 4.406823147409e-1 4.664375046554e-1 1.932203388138e-1 5.218359942917e-1 4.578279814593e-2 2.500160058430e-2 7.156174064118e-3 3.559180846555e-2 4.842363303099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999789249919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768435347724e-1 5.188214223312e-1 4.467880083978e-1 7.615595652038e-1 4.466082869542e-1 5.020239368376e-1 1.755332907961e-1 5.053365088850e-1 4.732816598886e-2 3.335677440621e-2 2.054527419154e-3 3.602671528583e-2 4.750851264093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993043436402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806786145321e-1 5.182681645702e-1 4.496093009977e-1 7.454806624845e-1 4.457696146186e-1 4.990417959150e-1 1.832823177035e-1 5.068927422250e-1 4.700130903987e-2 3.253336411202e-2 4.175138914453e-3 3.311382418319e-2 4.719658710581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016704258645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990151201628e-1 5.048825954272e-1 4.914501965867e-1 7.443766994342e-1 4.484335169756e-1 4.546726855932e-1 1.984688268689e-1 5.140900843778e-1 4.526519724250e-2 2.511878286766e-2 8.791281321863e-3 3.470058364816e-2 4.743868813867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995883733860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757331877470e-1 5.192971901465e-1 4.473222243103e-1 7.446785474807e-1 4.405861393305e-1 5.075074050950e-1 1.889735461493e-1 5.045069659103e-1 4.866147948774e-2 3.592446959127e-2 3.733928947536e-3 3.294196721480e-2 4.601668244858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991204283449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747043124813e-1 5.219786615127e-1 4.403140372940e-1 7.482586969240e-1 4.428699013200e-1 5.065984406878e-1 1.793609676646e-1 5.121119198090e-1 4.775063249346e-2 3.279545382989e-2 2.589081577545e-3 3.387113308790e-2 4.800104476685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998178029684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747585627932e-1 5.202383564897e-1 4.505814923773e-1 7.497856799443e-1 4.383280011875e-1 5.011371574357e-1 1.804396200199e-1 5.139464158746e-1 4.721231973606e-2 3.224586814870e-2 2.759253557985e-3 3.887746753306e-2 4.786783458602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026241232159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059512059435e-1 5.001288334792e-1 4.802249418834e-1 7.754028558283e-1 4.517944887287e-1 4.638595036297e-1 1.787504144023e-1 5.080829916168e-1 4.579966313880e-2 2.645644021867e-2 6.742982419758e-3 3.528445088345e-2 4.776245998683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997467861020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781951445803e-1 5.184813687493e-1 4.459693965277e-1 7.579520393911e-1 4.463827490297e-1 5.031599873173e-1 1.789721640449e-1 5.047751214539e-1 4.700614841566e-2 3.423716817723e-2 2.337202637212e-3 3.248816436255e-2 4.751120633306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994507454160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818488666196e-1 5.168177783423e-1 4.449101755098e-1 7.591245318934e-1 4.460371037074e-1 5.048957607536e-1 1.759173908544e-1 5.024648320610e-1 4.782542076575e-2 3.357946243612e-2 2.775361872002e-3 3.177970581486e-2 4.653106352998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003857026277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832709286827e-1 5.154434761754e-1 4.554393418121e-1 7.527032038660e-1 4.450708128336e-1 4.994238660136e-1 1.783399102356e-1 5.055806814564e-1 4.812962506864e-2 3.305381383393e-2 3.284721465449e-3 3.743503321581e-2 4.668161161821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022532588537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030628666719e-1 5.031871950956e-1 4.865613739794e-1 7.571670331910e-1 4.522065934724e-1 4.592743475243e-1 1.895553419869e-1 5.104297626630e-1 4.526216410341e-2 2.505354876867e-2 7.948386859634e-3 3.513190578042e-2 4.769206843987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995706189679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808798914815e-1 5.169177013267e-1 4.501599037747e-1 7.542906788108e-1 4.451362109909e-1 5.034485389310e-1 1.791511874191e-1 5.010184982967e-1 4.824066774707e-2 3.485223970815e-2 3.028953870713e-3 3.236309292511e-2 4.621862439652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994567437659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812750537404e-1 5.177255412461e-1 4.479084266028e-1 7.615464155285e-1 4.494496249919e-1 5.002381376057e-1 1.710821209303e-1 5.034468348141e-1 4.686136201482e-2 3.280700683046e-2 2.095758214244e-3 3.255402588959e-2 4.757712924980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993221957269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785063490096e-1 5.187490603292e-1 4.496249971854e-1 7.513351016112e-1 4.465293145777e-1 4.977294280579e-1 1.813772938936e-1 5.052202758031e-1 4.734243243905e-2 3.230288349593e-2 3.866564317131e-3 3.386930898588e-2 4.676894756299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995755899560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790337834007e-1 5.169560269293e-1 4.613099049316e-1 7.466232807555e-1 4.446416816396e-1 4.924258199060e-1 1.899914507936e-1 4.981839343858e-1 4.816958093453e-2 3.458318920010e-2 5.514497087365e-3 3.312354245043e-2 4.519920714501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012569293163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905351978236e-1 5.112361614469e-1 4.772212433867e-1 7.584085016283e-1 4.483345844988e-1 4.649128021624e-1 1.862620705103e-1 5.147966828768e-1 4.539863374617e-2 2.563885612558e-2 6.974278827205e-3 3.453157362712e-2 4.831870650278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996180436648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783200386008e-1 5.184405221715e-1 4.445969729087e-1 7.520312793224e-1 4.501595471011e-1 5.072872119292e-1 1.795002460301e-1 5.004260347939e-1 4.799906068380e-2 3.456286269099e-2 2.903284784486e-3 3.369987371875e-2 4.625350191182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997622204548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809066917224e-1 5.171517713001e-1 4.472905451044e-1 7.675977127922e-1 4.502751942269e-1 5.043879654660e-1 1.703167031501e-1 4.975861237341e-1 4.835269503702e-2 3.372234530427e-2 2.057583803468e-3 3.174921165849e-2 4.622766124887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001320064169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764169182614e-1 5.192590343596e-1 4.529944488548e-1 7.569024060934e-1 4.473756608718e-1 4.939146099134e-1 1.821347077493e-1 5.049854019914e-1 4.614324895977e-2 3.561197472054e-2 3.451346576790e-3 3.412599403630e-2 4.800431178005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002808116882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823453890125e-1 5.157342625907e-1 4.470641888601e-1 7.587794172157e-1 4.524561492960e-1 4.981186024154e-1 1.769679516993e-1 5.041885984520e-1 4.648520262768e-2 3.364575351185e-2 2.915353720740e-3 3.628666868405e-2 4.782057879587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994324926155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764083612742e-1 5.195201045754e-1 4.425596425362e-1 7.508914946959e-1 4.394663115815e-1 5.096700474410e-1 1.807156468098e-1 5.075006584389e-1 4.838223220669e-2 3.441618309474e-2 2.595426398702e-3 3.551128868879e-2 4.668752841355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015810226716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966007896958e-1 5.080133567334e-1 4.387503818045e-1 7.564234672439e-1 4.728317770406e-1 5.133153654904e-1 1.878756542244e-1 4.797420319812e-1 4.797540875887e-2 3.430715656470e-2 5.825405925226e-3 2.692480959153e-2 4.722462166099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986128765850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876601886642e-1 5.869000604174e-1 3.871899464294e-1 5.835264904208e-1 3.948009472149e-1 5.479214292272e-1 2.974782111122e-1 5.170159926981e-1 5.118100280606e-2 6.103067792629e-2 6.129321843340e-2 5.607922192530e-2 5.405137857460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018104130661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913532585772e-1 5.104176854776e-1 4.775814439049e-1 7.538985186509e-1 4.474072488867e-1 4.684839465721e-1 1.900750598996e-1 5.141333866602e-1 4.572616500653e-2 2.521642513776e-2 6.914598117285e-3 3.869537534745e-2 4.820101842281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014173290628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891278897770e-1 5.134642719590e-1 4.711975917370e-1 7.632590453754e-1 4.346898046114e-1 4.754397554229e-1 1.750910924756e-1 5.263175195587e-1 4.668804246550e-2 2.598481166764e-2 4.343365428333e-3 3.910838872012e-2 4.946171142965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978221311675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910565399999e-1 5.873542668058e-1 3.807699002923e-1 5.786248978414e-1 3.911148720368e-1 5.519380876722e-1 2.934752809947e-1 5.232357164824e-1 5.053884204799e-2 6.015651789022e-2 6.438371085834e-2 5.260417170902e-2 5.296850704389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015917099692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944269464757e-1 5.082728077066e-1 4.411376528101e-1 7.576273412895e-1 4.749150509250e-1 5.105740054021e-1 1.894288694626e-1 4.786796948755e-1 4.702555395590e-2 3.384479204116e-2 6.335717979680e-3 2.648490897821e-2 4.716375778960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012011117820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915184726401e-1 5.090867660297e-1 4.578893307334e-1 7.595910611040e-1 4.509594753783e-1 5.026200986080e-1 1.863268281240e-1 4.917800482671e-1 4.875658899126e-2 3.161073933024e-2 6.497302404036e-3 2.918992591142e-2 4.618448029866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995286449569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774468276171e-1 5.194523695484e-1 4.370756802143e-1 7.537759124421e-1 4.536358817560e-1 5.064830137990e-1 1.760421544814e-1 5.062864956889e-1 4.609409568640e-2 3.371744359267e-2 2.412374480601e-3 3.384620460744e-2 4.901799565489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995872316745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772730651932e-1 5.187088001859e-1 4.382417311654e-1 7.572754197190e-1 4.557986493839e-1 5.056155163394e-1 1.764714629617e-1 5.026608399044e-1 4.584756408978e-2 3.367473401763e-2 2.844930100631e-3 3.284143458186e-2 4.861816910224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015527375183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984466746170e-1 5.083815829443e-1 4.629845301459e-1 7.547142203569e-1 4.530754730114e-1 5.085394978889e-1 1.810431362401e-1 4.853432673139e-1 4.992235545186e-2 3.480604338320e-2 4.880591711892e-3 2.789246259646e-2 4.549753952114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034961947002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088707046803e-1 5.056692074980e-1 4.677285911987e-1 7.594215857004e-1 4.911496270034e-1 5.004523455904e-1 1.820627662678e-1 4.581952104612e-1 4.923744531550e-2 3.001182478144e-2 1.146036550679e-2 2.468367688158e-2 4.601859611606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976232979696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912246593110e-1 5.884820653633e-1 3.965787133777e-1 5.635694139509e-1 3.981694080674e-1 5.165766990587e-1 2.873620271901e-1 5.562357890834e-1 5.210695267643e-2 4.890173409546e-2 6.582298758624e-2 6.263025754711e-2 4.857227238833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996256398063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965383114117e-1 5.847057002974e-1 3.879484050907e-1 5.932767720862e-1 4.017453864818e-1 5.108945436316e-1 2.911414264026e-1 5.450645025115e-1 5.809192794249e-2 6.084715521860e-2 5.652601607586e-2 6.069433299192e-2 4.878191792053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024145687082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998283173908e-1 5.070131763884e-1 4.626556097110e-1 7.547101509350e-1 4.571260031410e-1 5.049433280065e-1 1.822952418052e-1 4.903102994726e-1 4.961550166121e-2 3.423009054444e-2 4.293035254753e-3 2.981511905205e-2 4.730981371912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988744331362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979475330776e-1 5.815601515996e-1 3.984448549639e-1 5.976688842929e-1 3.803356194879e-1 5.378153353384e-1 2.941111972154e-1 5.218851599852e-1 5.253579246196e-2 5.642842593187e-2 5.606286738604e-2 5.940022067724e-2 5.454828894418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977018613295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860803301072e-1 5.907679343791e-1 3.835684937476e-1 5.537314893703e-1 4.154845226189e-1 5.466138508353e-1 3.026127133957e-1 5.138256594548e-1 4.690782967686e-2 6.349487400737e-2 6.921903382891e-2 5.142402912465e-2 5.328785274801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020804914589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993315947904e-1 5.054822413057e-1 4.681887290221e-1 7.632562353969e-1 4.524479567493e-1 4.753261187420e-1 1.833606350969e-1 5.105769419399e-1 4.601636779325e-2 2.634800271245e-2 5.828727427913e-3 3.554585938467e-2 4.909550422709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993991959980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779839686136e-1 5.180296548429e-1 4.560192438251e-1 7.536382865814e-1 4.425828560637e-1 4.946234037127e-1 1.806378233610e-1 5.055987127603e-1 4.765655448962e-2 3.082544355830e-2 3.520737548311e-3 3.630658342834e-2 4.656869119523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978131930533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880593653439e-1 5.898072703948e-1 3.861351937724e-1 5.639476754407e-1 4.151876636993e-1 5.467920153689e-1 2.918331579344e-1 5.175713280319e-1 4.714656861716e-2 6.112202216471e-2 6.619818418312e-2 5.055855331654e-2 5.377293226523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997322542154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031564821396e-1 5.793426710982e-1 4.025142559172e-1 5.951237675156e-1 3.942662582720e-1 5.319513111916e-1 2.943489543508e-1 5.149274854212e-1 5.144637072768e-2 5.790791712373e-2 5.923692455702e-2 5.872247757517e-2 5.437766626451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018813784325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016898169927e-1 5.039487041786e-1 4.961384193953e-1 7.517598379308e-1 4.493293060985e-1 4.483805255487e-1 1.928115192827e-1 5.141783777565e-1 4.507825416099e-2 2.422287982845e-2 8.192074072336e-3 3.562703208289e-2 4.745703699646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995609356211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852972176184e-1 5.155647056114e-1 4.512340114053e-1 7.543924387742e-1 4.489964541813e-1 4.952049256266e-1 1.781309166486e-1 5.039044499944e-1 4.686696197325e-2 3.186138669355e-2 3.509595991091e-3 3.358955093334e-2 4.705674075968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974733647644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843534898823e-1 5.916823282502e-1 3.986170662505e-1 5.604979458540e-1 3.955088142650e-1 5.416425833358e-1 2.976629446628e-1 5.261415838917e-1 4.811534612114e-2 5.854605028049e-2 6.691159744998e-2 5.290626360867e-2 5.214763379123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027681822926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033749517403e-1 5.080339381870e-1 4.391585112747e-1 7.640628518890e-1 5.066848503725e-1 5.157330521172e-1 1.785958162598e-1 4.519804754507e-1 4.850856859760e-2 3.136141072565e-2 1.046590483251e-2 2.368221077414e-2 4.603928070520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994758075171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786991991190e-1 5.171673656048e-1 4.557676296664e-1 7.455781284545e-1 4.406825985998e-1 5.050210823636e-1 1.875705693373e-1 4.979462731053e-1 4.964442068225e-2 3.543026125815e-2 3.481719944880e-3 3.251659064025e-2 4.525223639525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990721337269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782154049167e-1 5.188724080454e-1 4.488848440443e-1 7.521867185169e-1 4.455317444623e-1 5.022790339007e-1 1.779126068933e-1 5.033946292532e-1 4.765529206158e-2 3.312731994158e-2 3.272776625050e-3 3.300346762128e-2 4.638509098665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034618403705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.178457855403e-1 4.971174800451e-1 4.686721551533e-1 7.526596297306e-1 4.813744550649e-1 4.931283559750e-1 1.977232478383e-1 4.661447142245e-1 4.825019020087e-2 2.736162253499e-2 1.213933156234e-2 2.721468299668e-2 4.498675283839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985812788128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816830730389e-1 5.889134670730e-1 3.955287742137e-1 5.807519791053e-1 3.940598942787e-1 5.361480491648e-1 3.047256918065e-1 5.151617461663e-1 5.063475919533e-2 6.192820509128e-2 6.032345435606e-2 5.974669486950e-2 5.620699976898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021080530795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040669027186e-1 5.039033029630e-1 4.779166749937e-1 7.540510760460e-1 4.562920280426e-1 4.658280621248e-1 1.888208311884e-1 5.080335776485e-1 4.570472566885e-2 2.592562288602e-2 6.795145910614e-3 3.539342086883e-2 4.834915973511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018632957514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980675137686e-1 5.057682106668e-1 4.689568525118e-1 7.545619051802e-1 4.494987027753e-1 4.902191645816e-1 1.942810872753e-1 4.949328676609e-1 4.794236691929e-2 3.044213479169e-2 6.822285151254e-3 3.123985232557e-2 4.590001390605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011615044429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906410419701e-1 5.101461342815e-1 4.587307579580e-1 7.534588646636e-1 4.485833544167e-1 4.967152121972e-1 1.945580186364e-1 4.951999542577e-1 4.804838208085e-2 3.095499729546e-2 7.149739889090e-3 3.117586641851e-2 4.625272036434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990912360753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949914033347e-1 5.817689763921e-1 3.947829335573e-1 5.882559492189e-1 3.975222386623e-1 4.819333778018e-1 2.983267048593e-1 5.657140676266e-1 5.423869800601e-2 5.175145763265e-2 6.439655684882e-2 6.543035272161e-2 5.179964409113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993559003561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044297322757e-1 5.780150086897e-1 4.015622020530e-1 5.918369942972e-1 4.055083319490e-1 4.759023383592e-1 2.977638959214e-1 5.543980256705e-1 5.454559888594e-2 5.166185059045e-2 6.352415101775e-2 6.402312048827e-2 5.038775336267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008726258063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914801107632e-1 5.105163134125e-1 4.572145175260e-1 7.519348279370e-1 4.454126681847e-1 4.992355181419e-1 1.935982907402e-1 4.949319512296e-1 4.864732470680e-2 3.237152694730e-2 6.399239451586e-3 3.093102961538e-2 4.605293940698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015599150506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900669336963e-1 5.117545466894e-1 4.661205185475e-1 7.578088784019e-1 4.422851434994e-1 4.798297249127e-1 1.837296796034e-1 5.217031404426e-1 4.626017852639e-2 2.625338257379e-2 4.865176943718e-3 3.590748344422e-2 4.901436322490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998558517445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758232942520e-1 5.203768537560e-1 4.332127643148e-1 7.560171853197e-1 4.470246236082e-1 5.111222744922e-1 1.791274385910e-1 5.080826700483e-1 4.719228680317e-2 3.417828440059e-2 2.428460934217e-3 3.540696364075e-2 4.856541728377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995083081860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754392529718e-1 5.205815179844e-1 4.458717109006e-1 7.516150572265e-1 4.421691151450e-1 5.008487484051e-1 1.812059004138e-1 5.099425506348e-1 4.668362855815e-2 3.372565777702e-2 3.314711449552e-3 3.514525585924e-2 4.853997453440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015585908852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941181270821e-1 5.087959013334e-1 4.628069348949e-1 7.606137626560e-1 4.437632187813e-1 4.826094730407e-1 1.818755012768e-1 5.189239420065e-1 4.616500864705e-2 2.669106261468e-2 4.701786857397e-3 3.562653831421e-2 4.889465134655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995151294558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753449871205e-1 5.207296442981e-1 4.447139775589e-1 7.525521471383e-1 4.434815332611e-1 5.095728734760e-1 1.779134173751e-1 5.056115243473e-1 4.838996614085e-2 3.427481804650e-2 2.313094260074e-3 3.331329194016e-2 4.694001959494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992856710559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753335488057e-1 5.202241636499e-1 4.446331032129e-1 7.513221063032e-1 4.372932137996e-1 5.048086060372e-1 1.791753234995e-1 5.148423494342e-1 4.762239580958e-2 3.333267854798e-2 2.538087980087e-3 3.411666758729e-2 4.761446589172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997204162653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769063634333e-1 5.183087893032e-1 4.456359938279e-1 7.607808253989e-1 4.417174688901e-1 5.041148625566e-1 1.755574486550e-1 5.093897245944e-1 4.705672429302e-2 3.318497268361e-2 2.000508958808e-3 3.495205441245e-2 4.759842564575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997513519360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805391694428e-1 5.174111415719e-1 4.439690636435e-1 7.618238467814e-1 4.440611192741e-1 5.065678685798e-1 1.713369068976e-1 5.083334954875e-1 4.681284202119e-2 3.276542065591e-2 1.640508005754e-3 3.441489872849e-2 4.783723826987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020190707467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972062976527e-1 5.069119968159e-1 4.660889339049e-1 7.624999033515e-1 4.522753542100e-1 5.024773674760e-1 1.804423501332e-1 4.877455948201e-1 4.988167486313e-2 3.478778544132e-2 5.137870579452e-3 2.882380885333e-2 4.591176936528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993099612991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747986302337e-1 5.196094209334e-1 4.361088328974e-1 7.519776404568e-1 4.523097380598e-1 5.120829313958e-1 1.815795569075e-1 4.995151522009e-1 4.725901469108e-2 3.573062575641e-2 2.929059828541e-3 3.181632390891e-2 4.738268572059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017319692378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983516360159e-1 5.061949928132e-1 4.546575207843e-1 7.496920411499e-1 4.793834783002e-1 5.062676498835e-1 1.920122769740e-1 4.695859528051e-1 4.751607575418e-2 3.246740634617e-2 7.266457329576e-3 2.802192515297e-2 4.590227906902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998156365908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025074637135e-1 5.794575806270e-1 3.943090330916e-1 6.063677951710e-1 3.930441158990e-1 5.078339476905e-1 2.916562920099e-1 5.416698371292e-1 5.934409814663e-2 6.281919329385e-2 5.451670113148e-2 5.507652296909e-2 4.955378503569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017510805010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921444125706e-1 5.119648746141e-1 4.665762857672e-1 7.509302303154e-1 4.676618297435e-1 4.981149433579e-1 1.882045875213e-1 4.795109626846e-1 4.813638618203e-2 3.359431787005e-2 7.106492256053e-3 2.708700445787e-2 4.647847766986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979939469214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925815205192e-1 5.866095399153e-1 4.146111841448e-1 5.624476000747e-1 3.933287877021e-1 5.053504884771e-1 2.941424115230e-1 5.523447130424e-1 5.251381942086e-2 4.938306337745e-2 6.663214721301e-2 6.350571727025e-2 4.648847653348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995300703587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008441157629e-1 5.808771157560e-1 3.979054985401e-1 6.004552062676e-1 3.919225181880e-1 5.112258986796e-1 2.900025813834e-1 5.418719426379e-1 5.808580408727e-2 6.106317993701e-2 5.654308740447e-2 5.568163020169e-2 4.882212474100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016917503733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987526860392e-1 5.054816114084e-1 4.563033472028e-1 7.502801461391e-1 4.839425545688e-1 5.047655765978e-1 1.926906734536e-1 4.640544191840e-1 4.737593289422e-2 3.282095070241e-2 7.875121534685e-3 2.724293929818e-2 4.533154470975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994017438593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832786262393e-1 5.164542393816e-1 4.500740955674e-1 7.595814256107e-1 4.433518627922e-1 5.010898762190e-1 1.725731079163e-1 5.069245721816e-1 4.721907974103e-2 3.156911157890e-2 2.346998314203e-3 3.234276954078e-2 4.721167350958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991900533410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778076983049e-1 5.188067383828e-1 4.372779616064e-1 7.506603003387e-1 4.491267873019e-1 5.080272155724e-1 1.816012779578e-1 5.046274881011e-1 4.610969931455e-2 3.305034099865e-2 3.025114656604e-3 3.309999403430e-2 4.867991683937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995034018194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796533887273e-1 5.186030265098e-1 4.404203797976e-1 7.505148319018e-1 4.543646073502e-1 5.054406145831e-1 1.797563361446e-1 5.022013721358e-1 4.579080674960e-2 3.336135278599e-2 3.445961217688e-3 3.285320240782e-2 4.862813788274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994387293297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770689214047e-1 5.190380562877e-1 4.490702894326e-1 7.546417344187e-1 4.400454063965e-1 5.069730846997e-1 1.774310651809e-1 5.053421263175e-1 4.818439274205e-2 3.365359070314e-2 2.633462859562e-3 3.349184377191e-2 4.681331908199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993944340739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829076531580e-1 5.164378339467e-1 4.477156081647e-1 7.608226443307e-1 4.459599992155e-1 4.996773115565e-1 1.720374601928e-1 5.069025551031e-1 4.660914737830e-2 3.247878797057e-2 2.093253156466e-3 3.255078701989e-2 4.775129954550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995654619674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810161646079e-1 5.173030521417e-1 4.447952569577e-1 7.599246102583e-1 4.472544411625e-1 5.074255037485e-1 1.726714831411e-1 5.042133701151e-1 4.747417780156e-2 3.233524027200e-2 1.711372769995e-3 3.225804008891e-2 4.727190660906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995005282954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789658684444e-1 5.178781219552e-1 4.487770662055e-1 7.551490828455e-1 4.467860016090e-1 5.031867691835e-1 1.787691685013e-1 5.019518585476e-1 4.774549654849e-2 3.273573397815e-2 2.802725375089e-3 3.363415153685e-2 4.662323822386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019352743786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997175105045e-1 5.063759319679e-1 4.798217494892e-1 7.528546163707e-1 4.492491597080e-1 4.658745656054e-1 1.875718978542e-1 5.153803801509e-1 4.547354351913e-2 2.528632318496e-2 6.295882814728e-3 3.664314983432e-2 4.880803278183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996705666332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771136439116e-1 5.193506604642e-1 4.436277567457e-1 7.547786386582e-1 4.476637002816e-1 5.070810173447e-1 1.784209295522e-1 5.038293433479e-1 4.820909804834e-2 3.363554404354e-2 2.505305857178e-3 3.375704518585e-2 4.673298289087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994973064951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800498268404e-1 5.174915091229e-1 4.495893679673e-1 7.569055659542e-1 4.423596020437e-1 5.024492118289e-1 1.773661123351e-1 5.047241921168e-1 4.797566245615e-2 3.351278693010e-2 2.740959591902e-3 3.318664139291e-2 4.662162637088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019598581203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991479526236e-1 5.068785364381e-1 4.533111746661e-1 7.545778583131e-1 4.807259073433e-1 4.998309346895e-1 1.872546009265e-1 4.762205981786e-1 4.704890892250e-2 3.303303348911e-2 6.355928803718e-3 2.827704102176e-2 4.693610578713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996237668910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962959558744e-1 5.839912543369e-1 3.901152102502e-1 5.914224401056e-1 4.081807685558e-1 5.370804147147e-1 2.930651198087e-1 5.111261702199e-1 4.955978989346e-2 6.333400063017e-2 5.872699244510e-2 5.726941962960e-2 5.607013244594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997087897895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749017883270e-1 5.203815670448e-1 4.489250190710e-1 7.573099771049e-1 4.433161365981e-1 4.996086526276e-1 1.800900135002e-1 5.060160335664e-1 4.770060663432e-2 3.418872882287e-2 2.316292797975e-3 3.513270596983e-2 4.720037583039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009020395257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873394420321e-1 5.143177041413e-1 4.761428175517e-1 7.539005076622e-1 4.423150958512e-1 4.662770298146e-1 1.854296398856e-1 5.215627567768e-1 4.573764232013e-2 2.505560509826e-2 6.404890527668e-3 3.563510644597e-2 4.890215714932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973168298265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943595959817e-1 5.869542411301e-1 4.009061239225e-1 5.721424694264e-1 3.863975390044e-1 5.433524305552e-1 2.853977184048e-1 5.265487548458e-1 5.005965539439e-2 5.562764223174e-2 6.397173059652e-2 5.676059662500e-2 5.068980014596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037059245924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170211976124e-1 4.970674299065e-1 4.735553675176e-1 7.708729730983e-1 4.718811164111e-1 4.702039104156e-1 1.815041427314e-1 4.949041819273e-1 4.627558349080e-2 2.665404239920e-2 9.256567487111e-3 2.948227932494e-2 4.838045360209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021795520377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936101987145e-1 5.099832876851e-1 4.487226356177e-1 7.699924076811e-1 4.700674764934e-1 5.002503436647e-1 1.751759087489e-1 4.881844019121e-1 4.724315278981e-2 3.653672381530e-2 4.927729600625e-3 2.904410864852e-2 4.805714500484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005994562653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824053459711e-1 5.144229141663e-1 4.436416595899e-1 7.720985891681e-1 4.525794829535e-1 5.011850171677e-1 1.729620748821e-1 5.006125637968e-1 4.655180683122e-2 3.431699928234e-2 1.694905948578e-3 3.577704173232e-2 4.774616116322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999840519972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784877659675e-1 5.171262561216e-1 4.470318728148e-1 7.512973728892e-1 4.525166993297e-1 4.991737941942e-1 1.842848666472e-1 5.017090104125e-1 4.671662239325e-2 3.503678898291e-2 3.123292572921e-3 3.582126555585e-2 4.751491209036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993028530682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763012167320e-1 5.202416449858e-1 4.462325889819e-1 7.496948245172e-1 4.411267844987e-1 5.094588506453e-1 1.803876603918e-1 5.033719236835e-1 4.915521043210e-2 3.385461012420e-2 2.463768425449e-3 3.447978680819e-2 4.625966045590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984080335857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879848581186e-1 5.874403368946e-1 3.840883599154e-1 5.918069464788e-1 3.894128590700e-1 5.485496978703e-1 2.892634751358e-1 5.226756682105e-1 5.078881546110e-2 6.137908514394e-2 5.865718066952e-2 5.707739802243e-2 5.495565486636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980096235401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940689533358e-1 5.864593322761e-1 3.914196001206e-1 5.783029716842e-1 3.936797246708e-1 5.461910355188e-1 2.887604232316e-1 5.216764271040e-1 4.998628076582e-2 5.874023973251e-2 6.445381015830e-2 5.471910554659e-2 5.163833125555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014334496260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909924365268e-1 5.119387958702e-1 4.714119807725e-1 7.614833580061e-1 4.450376893056e-1 4.708975708182e-1 1.814980204089e-1 5.198026622427e-1 4.627301432481e-2 2.547384395606e-2 5.343558125039e-3 3.529817526599e-2 4.888339063670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996326512594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770811002012e-1 5.188613755842e-1 4.471493986888e-1 7.528315368465e-1 4.450510482293e-1 5.058540577743e-1 1.793708104499e-1 5.056086538884e-1 4.794828155180e-2 3.333092680251e-2 2.460452116751e-3 3.402530799155e-2 4.675356246925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997648699554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792127793350e-1 5.182395334908e-1 4.419315555318e-1 7.588519208025e-1 4.444056519801e-1 5.071139224757e-1 1.754318480939e-1 5.088903073831e-1 4.709364306927e-2 3.287730562278e-2 1.892840103805e-3 3.348451588085e-2 4.822287578448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012190261003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905392320818e-1 5.112545796614e-1 4.408334651732e-1 7.546138447875e-1 4.711332421520e-1 5.138539731641e-1 1.841164259240e-1 4.842682043445e-1 4.802955417057e-2 3.349862775988e-2 5.197339859761e-3 2.786266692741e-2 4.698910499700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994834920694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783470647143e-1 5.188709738037e-1 4.500723074221e-1 7.541888986639e-1 4.390941770076e-1 5.069736188944e-1 1.769999604324e-1 5.058119069198e-1 4.839580030920e-2 3.357775983249e-2 2.602214678059e-3 3.335395303690e-2 4.654628497917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994124534269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809318280948e-1 5.179725051448e-1 4.410554090849e-1 7.510654130259e-1 4.518004029666e-1 5.041669936581e-1 1.791500885668e-1 5.041704553242e-1 4.575231052316e-2 3.317721545759e-2 3.255559115126e-3 3.288227790219e-2 4.874407540495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979437722357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931779697944e-1 5.858362432712e-1 4.256719274043e-1 5.580400309406e-1 3.888840992951e-1 4.962251265043e-1 2.957201544327e-1 5.577337437770e-1 5.117494874827e-2 4.598380085130e-2 7.006650270800e-2 6.398411945354e-2 4.693905517656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016908771585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940226965979e-1 5.106435664208e-1 4.630157492294e-1 7.530977714137e-1 4.653475524361e-1 5.003754257648e-1 1.861849920313e-1 4.825977346252e-1 4.769223355418e-2 3.216040589705e-2 7.007459952216e-3 2.817939066030e-2 4.658379300165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997765575359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756348654093e-1 5.198993560209e-1 4.452385200920e-1 7.589382854463e-1 4.424977663321e-1 5.065865823217e-1 1.756364426087e-1 5.089541604876e-1 4.766629099656e-2 3.460837178553e-2 1.734087505677e-3 3.273375649514e-2 4.763708985703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002006889825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791673893795e-1 5.164796790177e-1 4.497269019466e-1 7.631183667121e-1 4.424984787960e-1 5.046060207889e-1 1.774850249198e-1 5.039970317379e-1 4.818837383064e-2 3.521045656804e-2 2.315905588368e-3 3.293685442203e-2 4.627640611769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995937710743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768296887056e-1 5.187200476659e-1 4.392407110930e-1 7.536057359521e-1 4.507290856565e-1 5.107314744935e-1 1.801195536550e-1 4.999370603720e-1 4.764135278450e-2 3.580461735200e-2 2.838166491478e-3 3.266694520099e-2 4.707327131984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018561213482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959296842523e-1 5.070093516000e-1 4.644280231685e-1 7.670945354054e-1 4.491359918153e-1 5.031571440538e-1 1.793685071011e-1 4.890531251614e-1 4.956605992147e-2 3.342784049646e-2 5.612683680801e-3 2.917702865768e-2 4.560123816746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002383847182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816688332765e-1 5.165656829789e-1 4.520792847130e-1 7.618979938285e-1 4.395405336715e-1 5.073714220231e-1 1.733531534307e-1 5.037013781673e-1 4.940050074360e-2 3.664681666335e-2 1.780049304595e-3 3.293195654406e-2 4.544624183653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997514775559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756579890141e-1 5.196899647181e-1 4.446888592244e-1 7.586130992271e-1 4.458578325510e-1 5.046407175453e-1 1.749994891625e-1 5.078817671526e-1 4.724356581906e-2 3.589933291723e-2 1.908063561108e-3 3.275042961800e-2 4.768366504821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014836991046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914517537206e-1 5.111217991549e-1 4.438959473897e-1 7.540894167049e-1 4.764016746245e-1 5.106926640624e-1 1.848210871760e-1 4.802466443680e-1 4.783336535832e-2 3.380140973618e-2 6.086989152519e-3 2.732092476488e-2 4.707331483266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998598544246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802553894507e-1 5.174139206634e-1 4.411254228994e-1 7.604284022548e-1 4.460599880394e-1 5.067622586821e-1 1.749219994270e-1 5.075699170417e-1 4.677281936284e-2 3.358468952350e-2 1.861478484791e-3 3.356611307031e-2 4.827614534582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998131286504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811070728036e-1 5.166266086843e-1 4.424707308870e-1 7.624512163123e-1 4.485905070799e-1 5.054388179280e-1 1.725984379947e-1 5.058947894421e-1 4.691399028195e-2 3.336978135135e-2 1.826295959940e-3 3.320063583568e-2 4.764240194353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998845853202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795430207160e-1 5.175632695811e-1 4.440216041493e-1 7.576116245669e-1 4.408569157339e-1 5.069667726311e-1 1.775850324060e-1 5.105478816218e-1 4.784988548221e-2 3.247567576037e-2 2.100016143107e-3 3.440912232101e-2 4.731503208886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986637961767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914895888205e-1 5.855559142613e-1 4.017575911703e-1 5.901352227460e-1 3.859171484954e-1 5.369698109775e-1 2.912627730093e-1 5.218293980311e-1 5.119411256266e-2 5.854473291256e-2 5.790033573188e-2 6.020919889676e-2 5.387213415181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975032145899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906118076959e-1 5.876602301379e-1 3.798041512935e-1 5.748333564488e-1 4.016037716258e-1 5.522455496996e-1 2.877767753290e-1 5.228550449604e-1 4.819615833770e-2 6.116301893459e-2 6.480980602326e-2 5.081243922151e-2 5.266003619059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016404343112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921024828219e-1 5.097570432878e-1 4.637851309116e-1 7.665192083204e-1 4.479996550806e-1 4.793322693955e-1 1.782451828554e-1 5.174956925659e-1 4.652013392652e-2 2.646823446513e-2 4.408927035508e-3 3.450287985865e-2 4.926750258671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995453253510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742379653371e-1 5.204198110614e-1 4.491281290361e-1 7.522327270390e-1 4.428818067439e-1 5.011329117019e-1 1.796799598933e-1 5.088867194729e-1 4.752278889587e-2 3.505144859171e-2 2.423122600272e-3 3.469285926068e-2 4.716300387641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022410491462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016135071643e-1 5.054476211174e-1 4.612006226929e-1 7.654174600426e-1 4.564404167508e-1 4.809018950327e-1 1.755433729097e-1 5.121703024189e-1 4.628359898134e-2 2.687855857048e-2 3.515193769927e-3 3.690388729717e-2 5.009405471339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016318170158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983897778057e-1 5.075169667843e-1 4.422869902509e-1 7.644853324343e-1 4.693398440133e-1 5.107365278567e-1 1.766011582427e-1 4.845536788946e-1 4.863817423161e-2 3.338973499262e-2 3.823952528773e-3 2.942503103849e-2 4.713100108389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997545458748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780831815134e-1 5.179985146919e-1 4.484668268811e-1 7.611646283836e-1 4.390406448144e-1 5.062948352725e-1 1.767058667244e-1 5.057193460784e-1 4.849798056556e-2 3.418133976278e-2 2.252931030109e-3 3.293049201795e-2 4.620887101150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998591972234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795366658226e-1 5.175441408599e-1 4.413508245445e-1 7.633935992358e-1 4.495070628667e-1 5.042914455880e-1 1.722960271287e-1 5.069660804151e-1 4.671950243172e-2 3.455616910249e-2 1.723945208441e-3 3.260024667495e-2 4.810626235563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985624679470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846250959918e-1 5.878226823416e-1 4.025917434014e-1 5.865639679203e-1 3.846157834986e-1 5.344358929862e-1 2.982790402227e-1 5.211572264516e-1 5.160423036329e-2 5.977829260572e-2 5.957384564589e-2 6.038580131563e-2 5.419107672563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013641166597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969962684962e-1 5.077342066622e-1 4.507299293290e-1 7.552891566270e-1 4.676613541721e-1 5.025669661746e-1 1.832863588764e-1 4.870036883826e-1 4.740053451977e-2 3.262765248962e-2 5.205015286427e-3 2.961028909485e-2 4.752974648640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992516072460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772009129913e-1 5.196218700967e-1 4.427879168639e-1 7.531843579202e-1 4.449129960075e-1 5.076626332782e-1 1.785360356828e-1 5.053615686651e-1 4.793850110838e-2 3.310798192502e-2 2.652838437801e-3 3.270889320475e-2 4.683956627860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993055414197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769178738113e-1 5.186648108808e-1 4.501599517424e-1 7.544204608178e-1 4.370433342651e-1 5.013083963591e-1 1.798708605620e-1 5.115965029655e-1 4.778631678577e-2 3.228672163458e-2 2.708130904767e-3 3.340415792186e-2 4.688789554617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016764946110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952659280529e-1 5.086477489571e-1 4.447956523767e-1 7.514258104089e-1 4.785262388844e-1 5.092352091269e-1 1.893466519535e-1 4.777127930301e-1 4.733538243445e-2 3.368512636846e-2 6.978484343799e-3 2.684180450615e-2 4.696811566652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974351295046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874427549771e-1 5.880217374960e-1 3.830302289907e-1 5.666908894528e-1 4.096705005359e-1 5.488921838888e-1 2.966145516998e-1 5.161389374333e-1 4.817251767266e-2 6.094109392211e-2 6.615066276086e-2 5.098098305956e-2 5.160425315601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015161022304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928337468653e-1 5.101655370871e-1 4.640471140811e-1 7.591623102997e-1 4.455070131654e-1 4.808200628691e-1 1.801388224197e-1 5.200524373820e-1 4.655607789651e-2 2.646023601523e-2 4.837526002290e-3 3.562537977773e-2 4.895475844297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997542376079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792717854257e-1 5.182897898546e-1 4.441970179573e-1 7.564092836533e-1 4.426079715665e-1 5.062391411014e-1 1.789287288104e-1 5.053830845355e-1 4.811160074327e-2 3.340562247556e-2 2.656120988553e-3 3.494581680375e-2 4.709641216335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994608459949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777461813173e-1 5.189763195753e-1 4.443456775802e-1 7.589566378900e-1 4.449758778749e-1 5.088073649070e-1 1.733102852174e-1 5.059017380502e-1 4.768173995847e-2 3.234356210614e-2 1.799896236263e-3 3.262980216950e-2 4.713337706602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998470147100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809098090151e-1 5.169223518444e-1 4.475106014240e-1 7.586129731399e-1 4.451885964257e-1 5.015564175330e-1 1.775594272449e-1 5.065798073660e-1 4.674223475380e-2 3.272564086498e-2 2.608706020374e-3 3.363562408398e-2 4.791795738415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999638051298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809329946093e-1 5.164667173289e-1 4.534256424280e-1 7.556602403566e-1 4.433250630309e-1 4.968108968660e-1 1.796612412801e-1 5.077295104050e-1 4.736727000186e-2 3.275348964095e-2 3.299983459323e-3 3.507352722815e-2 4.713147466291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018536731059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954224602866e-1 5.080051016929e-1 4.808774270999e-1 7.519155207948e-1 4.470289503072e-1 4.650533222154e-1 1.889360105609e-1 5.193126215099e-1 4.539534859645e-2 2.518185583638e-2 6.689598214215e-3 3.623026148631e-2 4.848825245859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993979160526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798939422707e-1 5.182374535314e-1 4.398180966588e-1 7.508455419936e-1 4.478558764282e-1 5.054416853496e-1 1.791618627193e-1 5.075751488767e-1 4.620715532090e-2 3.290744971983e-2 2.834994288366e-3 3.425709665799e-2 4.894285671049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994634993787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795401477779e-1 5.180572391536e-1 4.463965902290e-1 7.590100934312e-1 4.409587727120e-1 5.071448450033e-1 1.727280932894e-1 5.087293681161e-1 4.788441954133e-2 3.237671038987e-2 1.923998318135e-3 3.295536381241e-2 4.692935201234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998324645713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811223681549e-1 5.163418973069e-1 4.522922631553e-1 7.597386264509e-1 4.455986307889e-1 5.007926100383e-1 1.763438460483e-1 5.025703523032e-1 4.784315971180e-2 3.227540737289e-2 2.681647801073e-3 3.434561326153e-2 4.637822331934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997476161609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815938276073e-1 5.168145645969e-1 4.446930841883e-1 7.598417169385e-1 4.446748567439e-1 5.047710650700e-1 1.750192680539e-1 5.076522976459e-1 4.727543881432e-2 3.208531186529e-2 2.622098946474e-3 3.309104934993e-2 4.734158178841e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993155042919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206933305969e0 4.050790947917e-1 1.169274760273e0 1.137253072582e0 1.872456093780e0 1.454199964033e-1 7.724360004253e-2 -6.856945054050e-2 5.263123123029e-3 1.694428087379e-2 1.262135836009e-2 9.657632014339e-3 3.578175245651e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992659641981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213603748595e0 4.012419543586e-1 1.693370557241e0 1.131059970289e0 1.358449167491e0 -1.439114231686e-2 7.380267147076e-2 8.831193173505e-2 3.922610771549e-3 1.126207212429e-2 1.251684964137e-2 1.480038535410e-2 4.708865226179e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984942158951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204318090494e0 4.069472429503e-1 1.698473614182e0 1.126712308483e0 1.346907979292e0 -1.331350793688e-2 7.466959787595e-2 9.296889705108e-2 3.812789561934e-3 1.134716935910e-2 1.266389685990e-2 1.493044715497e-2 4.503633622710e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997118767696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214408064127e0 4.009980446688e-1 1.172704121557e0 1.141269478594e0 1.873056391161e0 1.405617556648e-1 7.583848286286e-2 -6.936041400900e-2 5.175088169010e-3 1.706003440629e-2 1.229655656211e-2 9.665626609490e-3 3.445537321950e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992273500052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220088416839e0 3.978881928054e-1 1.689033706161e0 1.139840595277e0 1.346724385114e0 -1.262059407943e-2 7.519365158971e-2 8.896384866466e-2 4.014501920200e-3 1.113670568095e-2 1.255620430019e-2 1.469268322417e-2 4.761202554978e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990346096986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210784159746e0 4.024634486379e-1 1.697768312808e0 1.126615241297e0 1.348685058623e0 -1.329765754516e-2 7.575796257994e-2 9.380524582035e-2 4.163585653040e-3 1.117993022690e-2 1.283621231948e-2 1.477807118101e-2 4.806525637713e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994837767062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227196446431e0 3.946773649427e-1 1.170975069442e0 1.139356690114e0 1.869928628369e0 1.395951342180e-1 7.429121226642e-2 -6.801089345602e-2 4.925720028922e-3 1.656580314997e-2 1.255264542781e-2 9.154009044970e-3 3.629937083121e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992943230654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217540688763e0 4.012355713149e-1 1.658656875237e0 1.125955658924e0 1.392367438235e0 -4.867384438846e-3 7.636136964747e-2 7.764291490408e-2 3.767166001113e-3 1.149560084982e-2 1.244943191396e-2 1.550250780969e-2 4.835391492067e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956257910906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167946351736e0 4.270026805760e-1 1.134427986011e0 1.110335604208e0 1.843636198368e0 1.834658265496e-1 8.619411905898e-2 -4.782387861897e-2 5.284012961559e-3 1.733553310259e-2 1.482916228816e-2 9.515872588315e-3 4.108442077460e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987972804467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210595410288e0 4.046649134184e-1 1.665680868096e0 1.122165156003e0 1.378032771670e0 -5.072008269594e-3 7.983604640412e-2 8.362318181975e-2 3.929573145942e-3 1.152543232627e-2 1.243968387874e-2 1.564512621408e-2 4.906649471658e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979381047009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202698703673e0 4.088799479637e-1 1.679513624640e0 1.116611020781e0 1.367437744110e0 -7.025901243965e-3 7.723018736635e-2 8.666232753094e-2 3.708660220570e-3 1.147109283937e-2 1.256605806505e-2 1.520723928814e-2 4.420341775318e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978000632506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193212236752e0 4.130858504695e-1 1.699808026919e0 1.114699562738e0 1.336439677692e0 -9.566906220490e-3 7.917554990032e-2 1.025989700804e-1 4.079662735834e-3 1.135736551813e-2 1.321969764707e-2 1.507507835054e-2 4.815859923581e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972555394592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192387410586e0 4.144220497659e-1 1.683423833595e0 1.112835910120e0 1.345761907946e0 -6.330693139678e-3 7.953811167733e-2 1.020629121938e-1 4.063785456003e-3 1.149233761940e-2 1.305698862463e-2 1.515551134206e-2 4.685328806205e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967796553754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180823250522e0 4.201352177978e-1 1.677853160969e0 1.110311680925e0 1.343355909023e0 -1.254268955573e-3 8.127068477267e-2 1.061874211445e-1 4.098816543393e-3 1.148522805918e-2 1.359229647165e-2 1.510470748700e-2 4.832448994401e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002764158299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236267198883e0 3.894755623190e-1 1.695504417395e0 1.144627338582e0 1.358218538766e0 -1.806387899037e-2 7.103351661949e-2 7.952169559041e-2 3.871570610627e-3 1.098682049641e-2 1.213053274839e-2 1.447679673203e-2 4.714048547887e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986432222189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213352970739e0 4.017821147860e-1 1.168829406066e0 1.127090656181e0 1.858198243328e0 1.516351225249e-1 7.740597243452e-2 -6.005038745127e-2 5.215861200788e-3 1.664511552881e-2 1.321139218762e-2 9.173056359987e-3 3.942698303177e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984278313160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208019608044e0 4.045533525462e-1 1.168904784019e0 1.129279908630e0 1.856389933306e0 1.538817484632e-1 7.638799824730e-2 -6.144418469233e-2 5.230026250267e-3 1.653228793217e-2 1.333793174443e-2 9.258723426202e-3 3.946195243619e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969420188533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183043223989e0 4.186166115841e-1 1.673009091243e0 1.121011642850e0 1.339888130184e0 8.930922710185e-5 7.982554556162e-2 1.048517542718e-1 4.188613052896e-3 1.155810608597e-2 1.348655785147e-2 1.504143013358e-2 4.810172499183e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.638650371821e-2" y3="-2.058155922217e-2" z3="5.144524735897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185892870056e0" y3="6.833204419527e-1" z3="-4.486232158971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.156087771403e0" y3="2.123714892664e0" z3="-3.020520471266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.604062346317e-2" y3="2.881013173084e0" z3="6.182908177004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524359316455e0" y3="-8.988425283851e-3" z3="9.076977313797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274640918840e0" y3="6.787856303710e-1" z3="-2.015664949395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284688090289e0" y3="2.183077893654e0" z3="-1.219562216293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519582211485e0" y3="2.867905203384e0" z3="2.065895389589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959829319998e0" y3="1.296337843887e-2" z3="6.636576731986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718888538544e0" y3="7.225224655678e-1" z3="5.049885498638e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692116587710e0" y3="2.142733768939e0" z3="7.438471054888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909409491364e0" y3="2.894029844604e0" z3="-1.467489204536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382051340514e0" y3="-1.571780056206e-2" z3="-1.944087265188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186509371422e0" y3="6.877173361220e-1" z3="-8.439774300199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207445632686e0" y3="2.141205703044e0" z3="-3.159347038006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400389797306e0" y3="2.886364848731e0" z3="4.891572219562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882493119145e0" y3="-1.782043517096e-2" z3="1.119534665565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648819649598e0" y3="6.848828732057e-1" z3="-2.198188843151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657582324345e0" y3="2.194602385428e0" z3="-8.629901588866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864897428310e0" y3="2.860663989923e0" z3="3.475868139361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230299426775e1" y3="-9.507863549409e-3" z3="1.942595874565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106790995224e1" y3="7.034720430516e-1" z3="2.019782215837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579349728e1" y3="2.139994274196e0" z3="3.283078104551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227205063057e1" y3="2.867551320611e0" z3="3.644985062504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814263490e1" y3="1.306253835775e-2" z3="-2.759459502216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351320275104e1" y3="6.968884998362e-1" z3="9.089619347053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347228880503e1" y3="2.158592031658e0" z3="-6.897295214240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474882954514e1" y3="2.900248729513e0" z3="-9.132421444596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724170295870e1" y3="-2.824278572316e-2" z3="-2.820263403226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593972481860e1" y3="7.415126244336e-1" z3="-3.401825382071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599313245233e1" y3="2.161091489118e0" z3="-5.996449144803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719772352107e1" y3="2.829640810956e0" z3="1.622269247284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969915092327e1" y3="1.365832952996e-2" z3="5.143400958725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846536742676e1" y3="7.315750861377e-1" z3="-6.549630172342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842399608296e1" y3="2.105057052256e0" z3="-6.677865469479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965746163951e1" y3="2.857907286424e0" z3="-2.373751610540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.314268833832e-2" y3="4.243527700812e0" z3="2.944039154298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235161444083e0" y3="4.951004667112e0" z3="3.162736215526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232632380786e0" y3="6.379113774951e0" z3="4.409760495170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.227700490109e-3" y3="7.093463515007e0" z3="4.531016542905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494778439999e0" y3="4.274168534576e0" z3="3.750445510710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253582264068e0" y3="4.977713095254e0" z3="4.102462260951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232937958351e0" y3="6.371915865082e0" z3="4.426305406143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468554117368e0" y3="7.106402023063e0" z3="3.429160946277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938407862815e0" y3="4.288672909643e0" z3="2.436787955884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719672091847e0" y3="4.982320168709e0" z3="3.976826648766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728424003007e0" y3="6.399630921444e0" z3="3.165858693241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924510953145e0" y3="7.071763190460e0" z3="7.369855965859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387352948930e0" y3="4.249714684963e0" z3="2.505061055044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152012627291e0" y3="4.969470871055e0" z3="2.514389822715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162291384091e0" y3="6.387102313536e0" z3="1.664024474266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385827576205e0" y3="7.057766614781e0" z3="7.300732720923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844355375384e0" y3="4.263954636632e0" z3="5.026487066618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617100115319e0" y3="4.966355712242e0" z3="4.051789634946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607259052475e0" y3="6.372145862876e0" z3="2.736425154874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851924115971e0" y3="7.052848646522e0" z3="2.206517731408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229356818883e1" y3="4.259379040077e0" z3="4.984180054093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107188547727e1" y3="4.978210904217e0" z3="5.706460852051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105822795117e1" y3="6.394011700824e0" z3="4.290420260966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230482678688e1" y3="7.118026985531e0" z3="3.569518407800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475320846396e1" y3="4.305313399168e0" z3="2.882486671134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354053508042e1" y3="4.986171306351e0" z3="4.487785053570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353889594395e1" y3="6.398066905095e0" z3="4.599277408323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477361807038e1" y3="7.097962340989e0" z3="3.484550963561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721786934877e1" y3="4.261657361486e0" z3="1.068305023593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599023392153e1" y3="4.988218656508e0" z3="2.184656322366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597439280984e1" y3="6.391084603916e0" z3="2.236493020586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718658183369e1" y3="7.119767604507e0" z3="-1.037091620503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967553684475e1" y3="4.262646860217e0" z3="1.508473249158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843708697427e1" y3="4.933298257150e0" z3="1.578428247248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847860006135e1" y3="6.370049408625e0" z3="-4.906179656809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968576919038e1" y3="7.100088713941e0" z3="2.965104681087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.508166220031e-2" y3="8.486886574253e0" z3="3.043989345815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230187453519e0" y3="9.219379013216e0" z3="2.986851821202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232705487746e0" y3="1.065604982443e1" z3="2.283163407967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.057541630059e-2" y3="1.137626085581e1" z3="8.470274656708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442441604990e0" y3="8.471058039757e0" z3="1.738780865710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199398607951e0" y3="9.171292810699e0" z3="-3.639386547530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226027971123e0" y3="1.065114543604e1" z3="-1.718632308992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488424134790e0" y3="1.136104341801e1" z3="7.854017130401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893563962290e0" y3="8.467377604837e0" z3="-3.430280444795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634471041166e0" y3="9.219965201976e0" z3="-2.067278530597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683663509351e0" y3="1.065882922590e1" z3="6.547871274857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908967018829e0" y3="1.134016849544e1" z3="2.124456141502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412788664847e0" y3="8.487776379918e0" z3="-2.362956255005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147056163081e0" y3="9.249403872193e0" z3="-3.577491450960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150565871275e0" y3="1.065365122434e1" z3="8.049483958156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363423979659e0" y3="1.131868311506e1" z3="2.477461830977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837091137645e0" y3="8.463469650299e0" z3="-1.766117650603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621168550963e0" y3="9.227251726180e0" z3="5.002018694587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612800962523e0" y3="1.059339239323e1" z3="1.827001415898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857105494344e0" y3="1.131759273292e1" z3="2.252789922046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232064384479e1" y3="8.456585547097e0" z3="2.776695192672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110855109054e1" y3="9.208264201381e0" z3="-2.905507562534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108230890502e1" y3="1.064636806978e1" z3="2.805321156807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228626506472e1" y3="1.134541535586e1" z3="9.915350480624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479426156824e1" y3="8.498416526828e0" z3="1.174505379436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356167918135e1" y3="9.138438726639e0" z3="-2.356239826100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353853408217e1" y3="1.069064440781e1" z3="-2.444474880264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477601150410e1" y3="1.137927286314e1" z3="4.114599254055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721397764053e1" y3="8.553786985017e0" z3="1.472708053456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598626307090e1" y3="9.237519852937e0" z3="9.961460911334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598582388134e1" y3="1.066641886027e1" z3="4.156064383337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722771815178e1" y3="1.133586923029e1" z3="1.113671700914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965854688707e1" y3="8.503221133559e0" z3="3.015751271086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842923725028e1" y3="9.229685780003e0" z3="2.418716457254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843019920797e1" y3="1.065124409105e1" z3="2.477821411474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966806987051e1" y3="1.135804758349e1" z3="2.617481360260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.545550734259e-3" y3="1.276185371936e1" z3="2.551698814950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206060062006e0" y3="1.349959873452e1" z3="1.459498262794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221733065031e0" y3="1.490640342537e1" z3="3.706673105366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.290931625713e-3" y3="1.562751643229e1" z3="-3.443101696951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494441514097e0" y3="1.275180718916e1" z3="1.446976337008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260916175917e0" y3="1.344547268842e1" z3="-2.317941653143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282696621184e0" y3="1.491689023453e1" z3="-3.479960204479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496223643101e0" y3="1.562684902279e1" z3="6.300808829634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915488600336e0" y3="1.275851108679e1" z3="3.578454707965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688778670242e0" y3="1.346788273489e1" z3="2.724675884915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685989698814e0" y3="1.490501127232e1" z3="2.503550325330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919747512739e0" y3="1.560066198772e1" z3="3.262478185144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375174582748e0" y3="1.274229136218e1" z3="3.832528987391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151520361252e0" y3="1.345775940299e1" z3="4.058952610691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154354145329e0" y3="1.487445295621e1" z3="3.568917423207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380772880410e0" y3="1.554647081361e1" z3="2.080928903686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845991668187e0" y3="1.272910806774e1" z3="3.021783475211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600068379169e0" y3="1.344747865044e1" z3="3.292354037913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581715178160e0" y3="1.484660250298e1" z3="2.001667227486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807638020242e0" y3="1.556651898441e1" z3="-1.881989035727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229205034095e1" y3="1.273969373963e1" z3="3.062361881548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106657477901e1" y3="1.341896214977e1" z3="2.764061233399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109070085026e1" y3="1.482271281507e1" z3="-1.006934010811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233423333455e1" y3="1.556150031645e1" z3="3.193294741200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472925493486e1" y3="1.277917229000e1" z3="1.982550240701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352724311154e1" y3="1.346537135583e1" z3="2.888632328216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352131344981e1" y3="1.489978665166e1" z3="2.200632710058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477079380031e1" y3="1.562658301170e1" z3="2.836698816172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725547307684e1" y3="1.277303237594e1" z3="-8.594922518288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596612950114e1" y3="1.351872561208e1" z3="-2.627742416374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599121059326e1" y3="1.494216998388e1" z3="2.950859340319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721156030499e1" y3="1.562035020615e1" z3="3.323964209552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967912487798e1" y3="1.279134796067e1" z3="2.527243806738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847683435133e1" y3="1.350766625981e1" z3="2.104985175197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845963097270e1" y3="1.490769545967e1" z3="2.682228121221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968899915683e1" y3="1.561252501338e1" z3="2.066512641028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.674370838795e-3" y3="1.709638810490e1" z3="-1.588525845265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229961930963e0" y3="1.776874104081e1" z3="2.279438564275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210501824010e0" y3="1.917552717092e1" z3="2.820224957885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.816937296810e-2" y3="1.986910942965e1" z3="2.141995947873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480744951776e0" y3="1.703038523901e1" z3="1.738421245624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275370921217e0" y3="1.777093360802e1" z3="1.069145574911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267384496802e0" y3="1.915477479576e1" z3="2.141637020391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510110946093e0" y3="1.986264135412e1" z3="2.259961459119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908710156007e0" y3="1.700128298034e1" z3="2.710023134352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711478170287e0" y3="1.772958287481e1" z3="2.945102538067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723724596641e0" y3="1.915545062529e1" z3="2.585533995294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954306743113e0" y3="1.987294262477e1" z3="1.913010244202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399627135078e0" y3="1.697182855716e1" z3="-1.462525591132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124074594714e0" y3="1.772813022891e1" z3="-6.177182930406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.172299996924e0" y3="1.917363106033e1" z3="1.430372464051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389935060100e0" y3="1.984979906174e1" z3="1.036231764576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848315348329e0" y3="1.702656173449e1" z3="-1.362920350363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640321081338e0" y3="1.773012734128e1" z3="3.796064634945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629698873746e0" y3="1.912713283029e1" z3="9.692398089789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859444672022e0" y3="1.983169625714e1" z3="1.362208942477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230473142399e1" y3="1.698556946191e1" z3="-2.909607424362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105737034321e1" y3="1.771995988035e1" z3="-4.525722508301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107960600275e1" y3="1.912185747976e1" z3="9.074615203363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231552618978e1" y3="1.984578017317e1" z3="1.101979537005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478550834187e1" y3="1.702331844550e1" z3="2.012060305554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358199427208e1" y3="1.773838534611e1" z3="-1.946078103370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354226387021e1" y3="1.917612000819e1" z3="3.354795109336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475280905537e1" y3="1.987296801142e1" z3="4.159450083053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722495019747e1" y3="1.703655004469e1" z3="3.758545812621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182485124e1" y3="1.773501725483e1" z3="2.941162324806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600556223703e1" y3="1.915659167855e1" z3="1.262324472386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721251639431e1" y3="1.983201917643e1" z3="9.000389456295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968572297414e1" y3="1.704729641985e1" z3="2.745156615177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844964732039e1" y3="1.774802551022e1" z3="3.602071678663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844671331867e1" y3="1.915802070187e1" z3="2.693134163843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967359706560e1" y3="1.987746976454e1" z3="2.241729676886e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.098783551258e-1" y3="1.649135772635e1" z3="-1.495735311511e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.665909619545e0" y3="1.730529576977e1" z3="-1.364726436111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303164912269e1" y3="1.733934934994e1" z3="-1.505162543084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400121254542e0" y3="1.410257887130e1" z3="-1.539726946234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042730414921e1" y3="1.509419468389e1" z3="-1.399534260313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658166888748e1" y3="1.321147522472e1" z3="-1.314092217634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.183502742667e0" y3="9.837248657118e0" z3="-1.369778491706e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.881533254700e0" y3="8.909073653269e0" z3="-1.555587231623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354716145772e1" y3="9.914867330046e0" z3="-1.461456327082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104677471076e0" y3="8.783053415056e0" z3="-1.520433106963e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042829051269e1" y3="8.773736967045e0" z3="-1.494801281815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787609249945e1" y3="6.741311043809e0" z3="-1.322144301101e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.798965653417e0" y3="2.583559203078e0" z3="-1.518908892656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490958309793e0" y3="2.628414500531e0" z3="-1.466032599934e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400081922866e1" y3="2.639872793996e0" z3="-1.343951675863e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307128851291e0" y3="1.473558918423e0" z3="-1.414324345946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.751572030669e0" y3="1.509737555418e0" z3="-1.394156743313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660258002586e1" y3="2.766801856294e-1" z3="-1.554198822831e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0164,-.0206,.0514;-1.1859,.6833,-.0449;-1.1561,2.1237,-.3021;.036,2.881,.0618;2.5244,-.009,.0908;1.2746,.6788,-.2016;1.2847,2.1831,-.122;2.5196,2.8679,.2066;4.9598,.013,.0664;3.7189,.7225,.0505;3.6921,2.1427,.0744;4.9094,2.894,-.1467;7.3821,-.0157,-.0194;6.1865,.6877,-.0844;6.2074,2.1412,-.3159;7.4004,2.8864,.0489;9.8825,-.0178,.112;8.6488,.6849,-.2198;8.6576,2.1946,-.0863;9.8649,2.8607,.3476;12.303,-.0095,.1943;11.0679,.7035,.202;11.0658,2.14,.3283;12.2721,2.8676,.3645;14.7181,.0131,-.0276;13.5132,.6969,.0909;13.4723,2.1586,-.069;14.7488,2.9002,-.0913;17.2417,-.0282,-.282;15.9397,.7415,-.3402;15.9931,2.1611,-.06;17.1977,2.8296,.0162;19.6992,.0137,.0514;18.4654,.7316,-.0655;18.424,2.1051,-.0668;19.6575,2.8579,-.2374;.0131,4.2435,.2944;-1.2352,4.951,.3163;-1.2326,6.3791,.441;-.0092,7.0935,.4531;2.4948,4.2742,.375;1.2536,4.9777,.4102;1.2329,6.3719,.4426;2.4686,7.1064,.3429;4.9384,4.2887,.2437;3.7197,4.9823,.3977;3.7284,6.3996,.3166;4.9245,7.0718,.0737;7.3874,4.2497,.2505;6.152,4.9695,.2514;6.1623,6.3871,.1664;7.3858,7.0578,.073;9.8444,4.264,.5026;8.6171,4.9664,.4052;8.6073,6.3721,.2736;9.8519,7.0528,.2207;12.2936,4.2594,.4984;11.0719,4.9782,.5706;11.0582,6.394,.429;12.3048,7.118,.357;14.7532,4.3053,.2882;13.5405,4.9862,.4488;13.5389,6.3981,.4599;14.7736,7.098,.3485;17.2179,4.2617,.1068;15.9902,4.9882,.2185;15.9744,6.3911,.2236;17.1866,7.1198,-.1037;19.6755,4.2626,.1508;18.4371,4.9333,.1578;18.4786,6.37,-.0491;19.6858,7.1001,.2965;-.0351,8.4869,.3044;-1.2302,9.2194,.2987;-1.2327,10.656,.2283;-.0206,11.3763,.0847;2.4424,8.4711,.1739;1.1994,9.1713,-.0364;1.226,10.6511,-.1719;2.4884,11.361,.0785;4.8936,8.4674,-.343;3.6345,9.22,-.2067;3.6837,10.6588,.0655;4.909,11.3402,.2124;7.4128,8.4878,-.2363;6.1471,9.2494,-.3577;6.1506,10.6537,.0805;7.3634,11.3187,.2477;9.8371,8.4635,-.1766;8.6212,9.2273,.05;8.6128,10.5934,.1827;9.8571,11.3176,.2253;12.3206,8.4566,.0278;11.1086,9.2083,-.2906;11.0823,10.6464,.0281;12.2863,11.3454,.0992;14.7943,8.4984,.1175;13.5617,9.1384,-.2356;13.5385,10.6906,-.2444;14.776,11.3793,.0411;17.214,8.5538,.1473;15.9863,9.2375,.0996;15.9858,10.6664,.0416;17.2277,11.3359,.1114;19.6585,8.5032,.3016;18.4292,9.2297,.2419;18.4302,10.6512,.2478;19.6681,11.358,.2617;-.0075,12.7619,.0255;-1.2061,13.4996,.1459;-1.2217,14.9064,.0371;-.0093,15.6275,-.3443;2.4944,12.7518,.1447;1.2609,13.4455,-.2318;1.2827,14.9169,-.348;2.4962,15.6268,.063;4.9155,12.7585,.3578;3.6888,13.4679,.2725;3.686,14.905,.2504;4.9197,15.6007,.3262;7.3752,12.7423,.3833;6.1515,13.4578,.4059;6.1544,14.8745,.3569;7.3808,15.5465,.2081;9.846,12.7291,.3022;8.6001,13.4475,.3292;8.5817,14.8466,.2002;9.8076,15.5665,-.1882;12.2921,12.7397,.3062;11.0666,13.419,.2764;11.0907,14.8227,-.1007;12.3342,15.5615,.0319;14.7293,12.7792,.1983;13.5272,13.4654,.2889;13.5213,14.8998,.2201;14.7708,15.6266,.2837;17.2555,12.773,-.0859;15.9661,13.5187,-.0263;15.9912,14.9422,.2951;17.2116,15.6204,.3324;19.6791,12.7913,.2527;18.4768,13.5077,.2105;18.4596,14.9077,.2682;19.689,15.6125,.2067;.0067,17.0964,-.1589;-1.23,17.7687,.2279;-1.2105,19.1755,.282;.0282,19.8691,.2142;2.4807,17.0304,.1738;1.2754,17.7709,.1069;1.2674,19.1548,.2142;2.5101,19.8626,.226;4.9087,17.0013,.271;3.7115,17.7296,.2945;3.7237,19.1555,.2586;4.9543,19.8729,.1913;7.3996,16.9718,-.1463;6.1241,17.7281,-.0618;6.1723,19.1736,.143;7.3899,19.8498,.1036;9.8483,17.0266,-.0136;8.6403,17.7301,.038;8.6297,19.1271,.0969;9.8594,19.8317,.1362;12.3047,16.9856,-.291;11.0574,17.72,-.0453;11.0796,19.1219,.0907;12.3155,19.8458,.1102;14.7855,17.0233,.2012;13.582,17.7384,-.1946;13.5423,19.1761,.0335;14.7528,19.873,.0416;17.225,17.0366,.3759;15.9918,17.735,.2941;16.0056,19.1566,.1262;17.2125,19.832,.09;19.6857,17.0473,.2745;18.4496,17.748,.3602;18.4467,19.158,.2693;19.6736,19.8775,.2242;-.1099,16.4914,-1.4957;6.6659,17.3053,-1.3647;13.0316,17.3393,-1.5052;1.4001,14.1026,-1.5397;10.4273,15.0942,-1.3995;16.5817,13.2115,-1.3141;1.1835,9.8372,-1.3698;6.8815,8.9091,-1.5556;13.5472,9.9149,-1.4615;4.1047,8.7831,-1.5204;10.4283,8.7737,-1.4948;17.8761,6.7413,-1.3221;-1.799,2.5836,-1.5189;5.491,2.6284,-1.466;14.0008,2.6399,-1.344;1.3071,1.4736,-1.4143;8.7516,1.5097,-1.3942;16.6026,.2767,-1.5542;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="121">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.638650371821e-2" y3="-2.058155922217e-2" z3="5.144524735897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.185892870056e0" y3="6.833204419527e-1" z3="-4.486232158971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.156087771403e0" y3="2.123714892664e0" z3="-3.020520471266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.604062346317e-2" y3="2.881013173084e0" z3="6.182908177004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.524359316455e0" y3="-8.988425283851e-3" z3="9.076977313797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274640918840e0" y3="6.787856303710e-1" z3="-2.015664949395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284688090289e0" y3="2.183077893654e0" z3="-1.219562216293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519582211485e0" y3="2.867905203384e0" z3="2.065895389589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.959829319998e0" y3="1.296337843887e-2" z3="6.636576731986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718888538544e0" y3="7.225224655678e-1" z3="5.049885498638e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692116587710e0" y3="2.142733768939e0" z3="7.438471054888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909409491364e0" y3="2.894029844604e0" z3="-1.467489204536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382051340514e0" y3="-1.571780056206e-2" z3="-1.944087265188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186509371422e0" y3="6.877173361220e-1" z3="-8.439774300199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.207445632686e0" y3="2.141205703044e0" z3="-3.159347038006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400389797306e0" y3="2.886364848731e0" z3="4.891572219562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882493119145e0" y3="-1.782043517096e-2" z3="1.119534665565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.648819649598e0" y3="6.848828732057e-1" z3="-2.198188843151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657582324345e0" y3="2.194602385428e0" z3="-8.629901588866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864897428310e0" y3="2.860663989923e0" z3="3.475868139361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230299426775e1" y3="-9.507863549409e-3" z3="1.942595874565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106790995224e1" y3="7.034720430516e-1" z3="2.019782215837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579349728e1" y3="2.139994274196e0" z3="3.283078104551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227205063057e1" y3="2.867551320611e0" z3="3.644985062504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814263490e1" y3="1.306253835775e-2" z3="-2.759459502216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351320275104e1" y3="6.968884998362e-1" z3="9.089619347053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347228880503e1" y3="2.158592031658e0" z3="-6.897295214240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474882954514e1" y3="2.900248729513e0" z3="-9.132421444596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724170295870e1" y3="-2.824278572316e-2" z3="-2.820263403226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593972481860e1" y3="7.415126244336e-1" z3="-3.401825382071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599313245233e1" y3="2.161091489118e0" z3="-5.996449144803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719772352107e1" y3="2.829640810956e0" z3="1.622269247284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969915092327e1" y3="1.365832952996e-2" z3="5.143400958725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846536742676e1" y3="7.315750861377e-1" z3="-6.549630172342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842399608296e1" y3="2.105057052256e0" z3="-6.677865469479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965746163951e1" y3="2.857907286424e0" z3="-2.373751610540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.314268833832e-2" y3="4.243527700812e0" z3="2.944039154298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235161444083e0" y3="4.951004667112e0" z3="3.162736215526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232632380786e0" y3="6.379113774951e0" z3="4.409760495170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.227700490109e-3" y3="7.093463515007e0" z3="4.531016542905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494778439999e0" y3="4.274168534576e0" z3="3.750445510710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253582264068e0" y3="4.977713095254e0" z3="4.102462260951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232937958351e0" y3="6.371915865082e0" z3="4.426305406143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.468554117368e0" y3="7.106402023063e0" z3="3.429160946277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.938407862815e0" y3="4.288672909643e0" z3="2.436787955884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719672091847e0" y3="4.982320168709e0" z3="3.976826648766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728424003007e0" y3="6.399630921444e0" z3="3.165858693241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924510953145e0" y3="7.071763190460e0" z3="7.369855965859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387352948930e0" y3="4.249714684963e0" z3="2.505061055044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152012627291e0" y3="4.969470871055e0" z3="2.514389822715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162291384091e0" y3="6.387102313536e0" z3="1.664024474266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385827576205e0" y3="7.057766614781e0" z3="7.300732720923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844355375384e0" y3="4.263954636632e0" z3="5.026487066618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.617100115319e0" y3="4.966355712242e0" z3="4.051789634946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607259052475e0" y3="6.372145862876e0" z3="2.736425154874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851924115971e0" y3="7.052848646522e0" z3="2.206517731408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229356818883e1" y3="4.259379040077e0" z3="4.984180054093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107188547727e1" y3="4.978210904217e0" z3="5.706460852051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105822795117e1" y3="6.394011700824e0" z3="4.290420260966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230482678688e1" y3="7.118026985531e0" z3="3.569518407800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475320846396e1" y3="4.305313399168e0" z3="2.882486671134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354053508042e1" y3="4.986171306351e0" z3="4.487785053570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353889594395e1" y3="6.398066905095e0" z3="4.599277408323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477361807038e1" y3="7.097962340989e0" z3="3.484550963561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721786934877e1" y3="4.261657361486e0" z3="1.068305023593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599023392153e1" y3="4.988218656508e0" z3="2.184656322366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597439280984e1" y3="6.391084603916e0" z3="2.236493020586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718658183369e1" y3="7.119767604507e0" z3="-1.037091620503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967553684475e1" y3="4.262646860217e0" z3="1.508473249158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843708697427e1" y3="4.933298257150e0" z3="1.578428247248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847860006135e1" y3="6.370049408625e0" z3="-4.906179656809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968576919038e1" y3="7.100088713941e0" z3="2.965104681087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.508166220031e-2" y3="8.486886574253e0" z3="3.043989345815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230187453519e0" y3="9.219379013216e0" z3="2.986851821202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232705487746e0" y3="1.065604982443e1" z3="2.283163407967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.057541630059e-2" y3="1.137626085581e1" z3="8.470274656708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.442441604990e0" y3="8.471058039757e0" z3="1.738780865710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199398607951e0" y3="9.171292810699e0" z3="-3.639386547530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226027971123e0" y3="1.065114543604e1" z3="-1.718632308992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488424134790e0" y3="1.136104341801e1" z3="7.854017130401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893563962290e0" y3="8.467377604837e0" z3="-3.430280444795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634471041166e0" y3="9.219965201976e0" z3="-2.067278530597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683663509351e0" y3="1.065882922590e1" z3="6.547871274857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908967018829e0" y3="1.134016849544e1" z3="2.124456141502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412788664847e0" y3="8.487776379918e0" z3="-2.362956255005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147056163081e0" y3="9.249403872193e0" z3="-3.577491450960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150565871275e0" y3="1.065365122434e1" z3="8.049483958156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363423979659e0" y3="1.131868311506e1" z3="2.477461830977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837091137645e0" y3="8.463469650299e0" z3="-1.766117650603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621168550963e0" y3="9.227251726180e0" z3="5.002018694587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612800962523e0" y3="1.059339239323e1" z3="1.827001415898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857105494344e0" y3="1.131759273292e1" z3="2.252789922046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232064384479e1" y3="8.456585547097e0" z3="2.776695192672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110855109054e1" y3="9.208264201381e0" z3="-2.905507562534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108230890502e1" y3="1.064636806978e1" z3="2.805321156807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228626506472e1" y3="1.134541535586e1" z3="9.915350480624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479426156824e1" y3="8.498416526828e0" z3="1.174505379436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356167918135e1" y3="9.138438726639e0" z3="-2.356239826100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353853408217e1" y3="1.069064440781e1" z3="-2.444474880264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477601150410e1" y3="1.137927286314e1" z3="4.114599254055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721397764053e1" y3="8.553786985017e0" z3="1.472708053456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598626307090e1" y3="9.237519852937e0" z3="9.961460911334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598582388134e1" y3="1.066641886027e1" z3="4.156064383337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722771815178e1" y3="1.133586923029e1" z3="1.113671700914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965854688707e1" y3="8.503221133559e0" z3="3.015751271086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842923725028e1" y3="9.229685780003e0" z3="2.418716457254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843019920797e1" y3="1.065124409105e1" z3="2.477821411474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966806987051e1" y3="1.135804758349e1" z3="2.617481360260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.545550734259e-3" y3="1.276185371936e1" z3="2.551698814950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206060062006e0" y3="1.349959873452e1" z3="1.459498262794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221733065031e0" y3="1.490640342537e1" z3="3.706673105366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.290931625713e-3" y3="1.562751643229e1" z3="-3.443101696951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494441514097e0" y3="1.275180718916e1" z3="1.446976337008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260916175917e0" y3="1.344547268842e1" z3="-2.317941653143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282696621184e0" y3="1.491689023453e1" z3="-3.479960204479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496223643101e0" y3="1.562684902279e1" z3="6.300808829634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915488600336e0" y3="1.275851108679e1" z3="3.578454707965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688778670242e0" y3="1.346788273489e1" z3="2.724675884915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685989698814e0" y3="1.490501127232e1" z3="2.503550325330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919747512739e0" y3="1.560066198772e1" z3="3.262478185144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375174582748e0" y3="1.274229136218e1" z3="3.832528987391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151520361252e0" y3="1.345775940299e1" z3="4.058952610691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154354145329e0" y3="1.487445295621e1" z3="3.568917423207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380772880410e0" y3="1.554647081361e1" z3="2.080928903686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845991668187e0" y3="1.272910806774e1" z3="3.021783475211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600068379169e0" y3="1.344747865044e1" z3="3.292354037913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581715178160e0" y3="1.484660250298e1" z3="2.001667227486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807638020242e0" y3="1.556651898441e1" z3="-1.881989035727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229205034095e1" y3="1.273969373963e1" z3="3.062361881548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106657477901e1" y3="1.341896214977e1" z3="2.764061233399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109070085026e1" y3="1.482271281507e1" z3="-1.006934010811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233423333455e1" y3="1.556150031645e1" z3="3.193294741200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472925493486e1" y3="1.277917229000e1" z3="1.982550240701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352724311154e1" y3="1.346537135583e1" z3="2.888632328216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352131344981e1" y3="1.489978665166e1" z3="2.200632710058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477079380031e1" y3="1.562658301170e1" z3="2.836698816172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725547307684e1" y3="1.277303237594e1" z3="-8.594922518288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596612950114e1" y3="1.351872561208e1" z3="-2.627742416374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599121059326e1" y3="1.494216998388e1" z3="2.950859340319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721156030499e1" y3="1.562035020615e1" z3="3.323964209552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967912487798e1" y3="1.279134796067e1" z3="2.527243806738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847683435133e1" y3="1.350766625981e1" z3="2.104985175197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845963097270e1" y3="1.490769545967e1" z3="2.682228121221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968899915683e1" y3="1.561252501338e1" z3="2.066512641028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.674370838795e-3" y3="1.709638810490e1" z3="-1.588525845265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229961930963e0" y3="1.776874104081e1" z3="2.279438564275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210501824010e0" y3="1.917552717092e1" z3="2.820224957885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.816937296810e-2" y3="1.986910942965e1" z3="2.141995947873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.480744951776e0" y3="1.703038523901e1" z3="1.738421245624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275370921217e0" y3="1.777093360802e1" z3="1.069145574911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267384496802e0" y3="1.915477479576e1" z3="2.141637020391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510110946093e0" y3="1.986264135412e1" z3="2.259961459119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908710156007e0" y3="1.700128298034e1" z3="2.710023134352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711478170287e0" y3="1.772958287481e1" z3="2.945102538067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723724596641e0" y3="1.915545062529e1" z3="2.585533995294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954306743113e0" y3="1.987294262477e1" z3="1.913010244202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399627135078e0" y3="1.697182855716e1" z3="-1.462525591132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124074594714e0" y3="1.772813022891e1" z3="-6.177182930406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.172299996924e0" y3="1.917363106033e1" z3="1.430372464051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389935060100e0" y3="1.984979906174e1" z3="1.036231764576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848315348329e0" y3="1.702656173449e1" z3="-1.362920350363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640321081338e0" y3="1.773012734128e1" z3="3.796064634945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629698873746e0" y3="1.912713283029e1" z3="9.692398089789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859444672022e0" y3="1.983169625714e1" z3="1.362208942477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230473142399e1" y3="1.698556946191e1" z3="-2.909607424362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105737034321e1" y3="1.771995988035e1" z3="-4.525722508301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107960600275e1" y3="1.912185747976e1" z3="9.074615203363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231552618978e1" y3="1.984578017317e1" z3="1.101979537005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478550834187e1" y3="1.702331844550e1" z3="2.012060305554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358199427208e1" y3="1.773838534611e1" z3="-1.946078103370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354226387021e1" y3="1.917612000819e1" z3="3.354795109336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475280905537e1" y3="1.987296801142e1" z3="4.159450083053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722495019747e1" y3="1.703655004469e1" z3="3.758545812621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182485124e1" y3="1.773501725483e1" z3="2.941162324806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600556223703e1" y3="1.915659167855e1" z3="1.262324472386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721251639431e1" y3="1.983201917643e1" z3="9.000389456295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968572297414e1" y3="1.704729641985e1" z3="2.745156615177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844964732039e1" y3="1.774802551022e1" z3="3.602071678663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844671331867e1" y3="1.915802070187e1" z3="2.693134163843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967359706560e1" y3="1.987746976454e1" z3="2.241729676886e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.098783551258e-1" y3="1.649135772635e1" z3="-1.495735311511e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.665909619545e0" y3="1.730529576977e1" z3="-1.364726436111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303164912269e1" y3="1.733934934994e1" z3="-1.505162543084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400121254542e0" y3="1.410257887130e1" z3="-1.539726946234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042730414921e1" y3="1.509419468389e1" z3="-1.399534260313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658166888748e1" y3="1.321147522472e1" z3="-1.314092217634e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.183502742667e0" y3="9.837248657118e0" z3="-1.369778491706e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.881533254700e0" y3="8.909073653269e0" z3="-1.555587231623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354716145772e1" y3="9.914867330046e0" z3="-1.461456327082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104677471076e0" y3="8.783053415056e0" z3="-1.520433106963e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042829051269e1" y3="8.773736967045e0" z3="-1.494801281815e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787609249945e1" y3="6.741311043809e0" z3="-1.322144301101e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.798965653417e0" y3="2.583559203078e0" z3="-1.518908892656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490958309793e0" y3="2.628414500531e0" z3="-1.466032599934e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400081922866e1" y3="2.639872793996e0" z3="-1.343951675863e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.307128851291e0" y3="1.473558918423e0" z3="-1.414324345946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.751572030669e0" y3="1.509737555418e0" z3="-1.394156743313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660258002586e1" y3="2.766801856294e-1" z3="-1.554198822831e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0164,-.0206,.0514;-1.1859,.6833,-.0449;-1.1561,2.1237,-.3021;.036,2.881,.0618;2.5244,-.009,.0908;1.2746,.6788,-.2016;1.2847,2.1831,-.122;2.5196,2.8679,.2066;4.9598,.013,.0664;3.7189,.7225,.0505;3.6921,2.1427,.0744;4.9094,2.894,-.1467;7.3821,-.0157,-.0194;6.1865,.6877,-.0844;6.2074,2.1412,-.3159;7.4004,2.8864,.0489;9.8825,-.0178,.112;8.6488,.6849,-.2198;8.6576,2.1946,-.0863;9.8649,2.8607,.3476;12.303,-.0095,.1943;11.0679,.7035,.202;11.0658,2.14,.3283;12.2721,2.8676,.3645;14.7181,.0131,-.0276;13.5132,.6969,.0909;13.4723,2.1586,-.069;14.7488,2.9002,-.0913;17.2417,-.0282,-.282;15.9397,.7415,-.3402;15.9931,2.1611,-.06;17.1977,2.8296,.0162;19.6992,.0137,.0514;18.4654,.7316,-.0655;18.424,2.1051,-.0668;19.6575,2.8579,-.2374;.0131,4.2435,.2944;-1.2352,4.951,.3163;-1.2326,6.3791,.441;-.0092,7.0935,.4531;2.4948,4.2742,.375;1.2536,4.9777,.4102;1.2329,6.3719,.4426;2.4686,7.1064,.3429;4.9384,4.2887,.2437;3.7197,4.9823,.3977;3.7284,6.3996,.3166;4.9245,7.0718,.0737;7.3874,4.2497,.2505;6.152,4.9695,.2514;6.1623,6.3871,.1664;7.3858,7.0578,.073;9.8444,4.264,.5026;8.6171,4.9664,.4052;8.6073,6.3721,.2736;9.8519,7.0528,.2207;12.2936,4.2594,.4984;11.0719,4.9782,.5706;11.0582,6.394,.429;12.3048,7.118,.357;14.7532,4.3053,.2882;13.5405,4.9862,.4488;13.5389,6.3981,.4599;14.7736,7.098,.3485;17.2179,4.2617,.1068;15.9902,4.9882,.2185;15.9744,6.3911,.2236;17.1866,7.1198,-.1037;19.6755,4.2626,.1508;18.4371,4.9333,.1578;18.4786,6.37,-.0491;19.6858,7.1001,.2965;-.0351,8.4869,.3044;-1.2302,9.2194,.2987;-1.2327,10.656,.2283;-.0206,11.3763,.0847;2.4424,8.4711,.1739;1.1994,9.1713,-.0364;1.226,10.6511,-.1719;2.4884,11.361,.0785;4.8936,8.4674,-.343;3.6345,9.22,-.2067;3.6837,10.6588,.0655;4.909,11.3402,.2124;7.4128,8.4878,-.2363;6.1471,9.2494,-.3577;6.1506,10.6537,.0805;7.3634,11.3187,.2477;9.8371,8.4635,-.1766;8.6212,9.2273,.05;8.6128,10.5934,.1827;9.8571,11.3176,.2253;12.3206,8.4566,.0278;11.1086,9.2083,-.2906;11.0823,10.6464,.0281;12.2863,11.3454,.0992;14.7943,8.4984,.1175;13.5617,9.1384,-.2356;13.5385,10.6906,-.2444;14.776,11.3793,.0411;17.214,8.5538,.1473;15.9863,9.2375,.0996;15.9858,10.6664,.0416;17.2277,11.3359,.1114;19.6585,8.5032,.3016;18.4292,9.2297,.2419;18.4302,10.6512,.2478;19.6681,11.358,.2617;-.0075,12.7619,.0255;-1.2061,13.4996,.1459;-1.2217,14.9064,.0371;-.0093,15.6275,-.3443;2.4944,12.7518,.1447;1.2609,13.4455,-.2318;1.2827,14.9169,-.348;2.4962,15.6268,.063;4.9155,12.7585,.3578;3.6888,13.4679,.2725;3.686,14.905,.2504;4.9197,15.6007,.3262;7.3752,12.7423,.3833;6.1515,13.4578,.4059;6.1544,14.8745,.3569;7.3808,15.5465,.2081;9.846,12.7291,.3022;8.6001,13.4475,.3292;8.5817,14.8466,.2002;9.8076,15.5665,-.1882;12.2921,12.7397,.3062;11.0666,13.419,.2764;11.0907,14.8227,-.1007;12.3342,15.5615,.0319;14.7293,12.7792,.1983;13.5272,13.4654,.2889;13.5213,14.8998,.2201;14.7708,15.6266,.2837;17.2555,12.773,-.0859;15.9661,13.5187,-.0263;15.9912,14.9422,.2951;17.2116,15.6204,.3324;19.6791,12.7913,.2527;18.4768,13.5077,.2105;18.4596,14.9077,.2682;19.689,15.6125,.2067;.0067,17.0964,-.1589;-1.23,17.7687,.2279;-1.2105,19.1755,.282;.0282,19.8691,.2142;2.4807,17.0304,.1738;1.2754,17.7709,.1069;1.2674,19.1548,.2142;2.5101,19.8626,.226;4.9087,17.0013,.271;3.7115,17.7296,.2945;3.7237,19.1555,.2586;4.9543,19.8729,.1913;7.3996,16.9718,-.1463;6.1241,17.7281,-.0618;6.1723,19.1736,.143;7.3899,19.8498,.1036;9.8483,17.0266,-.0136;8.6403,17.7301,.038;8.6297,19.1271,.0969;9.8594,19.8317,.1362;12.3047,16.9856,-.291;11.0574,17.72,-.0453;11.0796,19.1219,.0907;12.3155,19.8458,.1102;14.7855,17.0233,.2012;13.582,17.7384,-.1946;13.5423,19.1761,.0335;14.7528,19.873,.0416;17.225,17.0366,.3759;15.9918,17.735,.2941;16.0056,19.1566,.1262;17.2125,19.832,.09;19.6857,17.0473,.2745;18.4496,17.748,.3602;18.4467,19.158,.2693;19.6736,19.8775,.2242;-.1099,16.4914,-1.4957;6.6659,17.3053,-1.3647;13.0316,17.3393,-1.5052;1.4001,14.1026,-1.5397;10.4273,15.0942,-1.3995;16.5817,13.2115,-1.3141;1.1835,9.8372,-1.3698;6.8815,8.9091,-1.5556;13.5472,9.9149,-1.4615;4.1047,8.7831,-1.5204;10.4283,8.7737,-1.4948;17.8761,6.7413,-1.3221;-1.799,2.5836,-1.5189;5.491,2.6284,-1.466;14.0008,2.6399,-1.344;1.3071,1.4736,-1.4143;8.7516,1.5097,-1.3942;16.6026,.2767,-1.5542;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4614903</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2891021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0237199</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4952546</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4625364</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0540222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4649040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3816300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324027</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4687980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4460896</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321027</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4690986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4634723</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4692264</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4667110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293749</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4691561</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4675450</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4692150</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4683517</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294799</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.468673</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.305664808835e-1 8.965520400099e-2 -5.143457483286e-2 -7.270562945036e-2 3.714844333269e-2 -2.032006165652e-2 4.306584403319e-2 1.032077851743e-1 -5.639338982716e-2 -4.657091363219e-2 1.386469183190e-1 4.452807637769e-2 -2.993680647103e-2 2.756461839044e-1 -3.559093334866e-2 1.167886405880e-1 6.015435998157e-2 1.434448390861e-2 -4.208878936289e-3 9.076213077385e-2 -4.442016829409e-2 -1.770915660788e-1 -1.419209517959e-1 -5.258634558568e-2 -1.279666269187e-1 2.046353538915e-1 4.561038681304e-2 -7.364251822903e-2 -2.083937961085e-1 -7.997616856838e-2 1.568182123740e-1 6.633804687122e-2 -6.621096696168e-2 -7.963760096079e-2 -2.361489206430e-1 -4.727079104947e-2 4.034839787266e-2 6.292777813978e-2 -4.277299236489e-2 2.028543150135e-2 9.870137657498e-2 -1.019714505573e-2 5.831052717938e-2 1.087591222767e-1 4.900588955402e-2 1.188352129561e-1 -3.844577095042e-1 -7.424963895546e-2 -4.945975018650e-2 5.162101984480e-2 
-2.692317716487e-2 1.134728492766e-2 2.279318730473e-2 1.885020978980e-1 -1.173273596743e-1 -1.064841221541e-1 -4.815411031220e-2 1.623923680136e-1 -9.650176336074e-2 3.841090216549e-3 -3.652863544598e-2 -4.810620405618e-2 7.525837559667e-2 -5.519185276209e-2 -1.150408357478e-1 3.256816887109e-2 -1.506334860801e-1 2.177229521243e-1 2.070076784998e-2 1.243113373031e-2 -1.154088135311e-1 -8.120029901370e-2 -1.817628665935e-1 -3.915648842253e-3 4.982951845873e-2 1.097762033190e-1 1.082041447535e-2 -2.051398380972e-2 6.803213031321e-2 -2.637659870893e-1 4.742791735074e-2 4.061376693347e-2 1.312525189044e-1 2.552706599622e-2 -6.741205051314e-2 5.739860045783e-2 -1.101990320612e-1 2.623690467669e-1 -2.187411268887e-1 -1.971920743338e-1 2.753406066732e-1 2.005724069616e-1 -3.074201529956e-2 -3.776208850559e-1 -1.675171835106e-1 -5.626119777262e-2 -2.738169139251e-1 1.934364596269e-1 -3.743062906508e-2 1.816444751105e-1 -1.587978725954e-1 -4.167972124404e-3 1.217045611833e-1 6.638503280214e-2 -5.157277311848e-3 
-9.154864125952e-2 1.608419499780e-1 3.349141447513e-3 1.178262307508e-1 -2.353385255498e-1 -3.002938192339e-2 -6.820880877754e-3 5.331789245902e-2 2.905237047307e-3 -1.450313579173e-2 2.310699001288e-2 -3.044310084243e-3 1.184884883265e-1 -2.466241531810e-1 3.709721942526e-2 1.154791416636e-1 1.053173002554e-1 3.046440309675e-2 -1.485922776191e-1 -1.221147319434e-1 3.395044849591e-2 1.477438529926e-1 2.250545742647e-1 5.005900993154e-2 6.029832032964e-3 -1.076644604646e-1 8.494362344815e-2 -4.041378025760e-3 1.344667390753e-1 -4.174248217844e-2 -3.687850110042e-2 -1.537324231440e-1 -4.352421405977e-2 -9.959195676906e-2 1.946370887288e-1 -1.173848933311e-2 -9.552001236326e-2 -8.982458672924e-2 5.915330989666e-2 1.245348447642e-1 7.207395464571e-2 7.600630401073e-2 -9.835689974318e-2 -3.325759326897e-2 4.898554539052e-2 4.607448058723e-2 9.591204411959e-2 3.438920818745e-2 -1.245977971473e-2 1.871868147225e-1 -1.363380967333e-1 1.049983966876e-1 -1.388864407870e-2 2.186583831041e-2 -1.937151135692e-1 
-1.316303453905e-2 -4.507225680772e-2 1.880430889987e-1 -2.122476348894e-1 8.151582966726e-2 -1.238028357931e-1 2.597820958575e-1 -1.022467397202e-1 -9.257673778403e-2 1.354807081194e-1 2.428662974650e-2 3.182466922391e-2 -1.487596703127e-1 -5.203665487274e-3 -1.930900549681e-2 -4.015029905289e-2 7.369112622656e-2 -2.906192210780e-2 -1.581883521558e-2 5.628732019429e-2 3.584354493311e-1 5.659374117143e-2 -9.387000888238e-2 -2.674930503063e-3 6.179570312328e-2 2.270072723866e-2 1.545024534897e-1 6.713983156397e-2 -1.763842274803e-2 -3.165970447541e-1 1.729932396744e-2 2.067092281777e-2 2.525331251447e-1 1.208495090750e-1 6.096271390946e-2 -4.197774692517e-1 -2.185760461150e-2 5.647155479558e-3 2.276425226821e-1 -2.899962136136e-1 5.435433615827e-2 -1.707606581503e-1 2.002654269373e-1 1.260863788310e-1 1.464966543239e-2 -1.541987056409e-2 -2.745077872664e-2 -1.654343446697e-1 -1.421877378984e-1 -4.234251043712e-2 1.638354309994e-1 6.216915537315e-2 5.143667863907e-2 -1.101569603371e-1 -7.509474089883e-2 
-4.254935553809e-2 7.721471615925e-2 1.729361475638e-1 1.495796629724e-2 -1.719843969068e-1 -1.125805701741e-1 2.217434496676e-2 8.309267200013e-2 -2.185850127643e-1 1.669003429632e-3 5.566715722310e-3 3.201652310362e-1 -6.160023491046e-3 1.629790029497e-1 1.485922214237e-1 4.879357015877e-2 -6.162094337373e-2 -1.758518266151e-2 2.298603736869e-2 -1.215655430641e-1 5.568637204310e-2 -3.891477411027e-4 8.427683148883e-3 -1.300472676377e-1 -5.624475371172e-3 -7.178447742439e-3 1.658200907109e-1 2.268982717714e-2 -1.807915843282e-1 -1.169617659668e-1 2.287074590661e-2 9.693481483285e-2 -5.930294677424e-2 -3.037650580269e-2 2.596873754229e-1 1.621188223499e-1 -2.693335217207e-2 -1.645601567706e-1 -1.200067387832e-1 -5.919419009955e-3 2.152790178463e-1 5.022269702425e-2 3.987525966362e-2 -1.653887533834e-1 -1.137879250727e-1 -8.462659431482e-2 -3.449445078351e-2 -4.166825809242e-2 -3.909435565889e-2 -6.989339815399e-2 -4.085583586538e-2 2.631616393319e-2 7.430135054610e-2 -6.959555981999e-2 3.654504620227e-2 
4.611624756215e-2 1.907758113382e-1 -3.615389558154e-2 1.983984036736e-2 -1.744891018510e-1 -7.151508386801e-2 7.898163211060e-2 1.579334846086e-1 -5.504964065664e-2 9.616601310430e-2 3.272432575810e-2 1.219925865655e-1 -7.442427154435e-2 4.940808235259e-2 -8.065363416183e-2 -9.176963767320e-2 3.549261000369e-2 2.301258808329e-2 2.299282261090e-2 5.720617064834e-2 -9.063507802076e-2 -1.066731704964e-1 -8.761614702576e-3 -2.142756362781e-2 5.185971570953e-2 -2.640556620822e-2 -5.808777096099e-2 -1.680672644244e-1 7.160317079726e-2 -5.858477664545e-2 1.829119671909e-1 2.056954753142e-2 2.227338237232e-2 -6.700270875255e-2 -5.513575293217e-2 -7.276152801432e-2 2.118729395174e-1 -6.988353491725e-2 4.528917845967e-2 -1.735523974992e-1 -7.541682303998e-3 2.270651511316e-2 2.214460887243e-1 2.912299978579e-1 5.251022188313e-3 -2.319443128977e-1 -3.204031798014e-1 -7.682313786003e-3 -6.642315823319e-4 -5.423913984929e-2 8.561463762166e-2 1.102441219485e-1 5.449051532441e-1 4.477165711755e-3 1.350691342168e-1 
-3.764783186002e-1 -2.966423183417e-2 -8.283050131255e-2 1.391488278781e-1 1.002845681709e-2 -9.935670425180e-2 -1.973269037009e-1 1.449065302977e-2 -1.590629422700e-1 5.371481561044e-2 7.159827348493e-2 -2.260022397019e-1 2.938598566450e-1 -8.616820918697e-2 1.193415480546e-1 -6.427601343320e-2 6.049009424055e-3 1.924036618385e-1 -1.116171517677e-1 6.358519839514e-2 -4.551206394791e-2 8.329237741045e-3 2.618159118614e-2 -2.579658647835e-1 -2.526204177576e-1 2.810487867990e-3 2.248739297283e-1 3.367648440298e-2 4.571534625297e-2 -4.628059130332e-2 -4.487535250257e-2 -1.122756504508e-2 -1.121307566174e-1 7.000833612489e-2 -2.734170890535e-2 8.776652874786e-4 -4.124502036857e-2 4.325177058285e-2 1.848085465449e-3 6.906431200792e-2 4.864741732434e-2 1.272453761712e-1 2.853664094512e-2 -4.772829591920e-2 -1.836603437528e-1 1.960784860037e-1 -1.580959194568e-2 1.375104734108e-1 -7.439820917580e-2 -4.656620699772e-2 5.524631412640e-3 -2.162096760213e-2 1.786568115512e-2 2.182722797208e-1 -1.254972006631e-2 
-8.138781575613e-2 -1.115455894060e-1 1.019280691349e-1 2.064602720184e-1 1.575917851843e-1 -3.016895821531e-2 -2.195011925201e-2 -1.546947189180e-1 -3.646400458563e-2 -9.654069053620e-2 1.614827650286e-1 1.769152423822e-1 6.355334969122e-2 -1.071452066416e-1 9.462168769139e-2 4.315318392932e-3 1.309448364335e-1 -2.074000312514e-1 9.706340266986e-4 -8.939375128863e-2 1.123237611894e-1 4.946106592099e-4 2.413039242536e-3 -6.588915542772e-2 7.560441698323e-2 -2.431911454042e-1 1.594885366899e-1 -5.468510801778e-2 -1.505605406697e-1 2.099924811356e-1 -8.709199409744e-2 -1.422632720177e-1 1.588739124100e-1 -4.077564952107e-3 1.482883930858e-1 -2.893323880894e-1 -3.656858211177e-2 3.420598868791e-1 1.349273872278e-1 7.507938010026e-3 1.085588915679e-1 -3.966207806100e-1 -1.000705703974e-2 -8.958991080030e-2 9.189895098073e-2 -7.573226388168e-2 -8.034262697608e-2 -2.403466322275e-1 1.464769046989e-2 7.361207926534e-2 6.668070406208e-2 -9.779648527359e-3 -3.583856234500e-3 1.294539993873e-1 7.124448391053e-2 
6.559890692910e-2 -2.213245503010e-1 -7.047197589734e-3 -1.171858816913e-1 -5.132384769100e-2 3.325404379116e-2 -1.832818302062e-1 -3.893398187815e-2 -1.736050078910e-2 6.946206881339e-2 -5.016031684243e-2 7.898631241246e-2 -1.966993259260e-1 9.465386548285e-2 -1.574128418591e-2 1.983385293872e-1 -3.152045539668e-1 -4.022502009277e-2 1.213511381673e-2 -9.031973982892e-2 1.070223805323e-1 -1.024248303011e-2 9.902388876481e-2 -2.266126963939e-2 -2.086356447598e-2 -2.918392131488e-2 5.012034933251e-2 1.086831643827e-1 -4.499545011060e-2 5.551823816581e-2 -7.240095743669e-2 -7.040443004502e-2 -2.484836522047e-2 -9.933751109610e-2 8.219372075269e-2 1.494450034857e-2 9.397913464532e-2 1.599631619509e-2 1.426181008126e-2 -2.128737609421e-1 -2.185221231033e-1 -3.810707286943e-2 -8.141736969947e-2 6.234778656899e-2 -2.186462143450e-2 -3.847623391058e-2 1.259393604333e-1 4.198427338795e-2 1.878938923273e-2 -1.206479312445e-1 -1.644231047319e-2 1.704152479052e-1 -2.741427237230e-2 -7.226225356017e-2 -1.331161583518e-2 
5.898922908354e-2 3.916885106374e-2 -2.057154530960e-1 -1.014622724795e-1 -2.947515589400e-2 1.022540857904e-1 -1.284389239222e-1 -6.732543986211e-3 1.393023002427e-1 -9.792906896809e-2 -6.789424666781e-2 -2.630045974595e-1 1.370090310618e-1 -1.559921001474e-2 9.255213719647e-2 -9.406942169417e-3 3.491234831572e-2 2.021366008549e-2 -1.564332593113e-2 -1.212186880622e-1 1.034583621951e-1 -7.122276233660e-2 2.813537140442e-3 1.625975556804e-1 3.402515093049e-2 3.103480628981e-3 -3.154466070542e-1 -8.169721153714e-2 6.315009374042e-2 2.561620745221e-1 2.568048038666e-1 -5.765964489326e-2 -4.114334712360e-1 -1.803766959289e-1 -1.705677144336e-2 2.091304216090e-1 1.032612592258e-1 2.017693881510e-3 -5.119411261813e-3 1.066175942894e-1 5.635709649196e-2 2.555399251868e-1 3.818017112643e-2 5.368986001462e-2 -7.937484965848e-2 8.656490448921e-3 -2.279757355992e-2 1.274360277379e-1 -2.308835189489e-2 5.440570995625e-2 -3.777535038126e-2 6.707275210926e-2 -1.290468761342e-1 1.656166547355e-1 -1.072064813360e-2 
1.500688028336e-1 6.465462057668e-3 9.396812135594e-2 2.205357355855e-1 -3.674249318822e-2 -1.163622653498e-1 -5.604170520616e-2 7.552385503277e-2 -2.139833474362e-1 -1.651176285718e-1 1.465974426822e-1 6.618703726128e-3 1.331124342159e-1 4.491952655942e-2 -5.300021575491e-2 -2.510772415234e-2 5.928099534175e-2 -1.262353024300e-2 -1.703906784826e-2 -5.655898525611e-2 6.040068284146e-3 1.840100469536e-1 1.285154548950e-1 1.003335498314e-2 -1.398951633269e-1 -2.011007448326e-2 -7.082996999600e-2 2.041736650984e-2 -4.648717695472e-2 -6.101023229357e-3 -9.500074961629e-2 2.549252826732e-3 1.063927347813e-2 4.148452917397e-2 -2.906101878686e-2 -2.540756511356e-2 -3.220634829658e-2 -6.104174766686e-2 -6.135825536004e-2 -2.645113259712e-2 -3.577286805178e-2 -6.271682716612e-3 7.114946173334e-2 -4.221114795020e-2 1.149948888990e-1 -6.187114405453e-2 -8.596481767030e-2 1.082600901145e-1 1.642569598192e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.436821974912e-2 -7.653808226209e-3 3.428776299961e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.449051532441e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.221099358606e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.449051532441e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018010890224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919052142397e-1 5.103021602155e-1 4.622341946623e-1 7.546114904331e-1 4.539359209240e-1 5.053995709098e-1 1.849666535223e-1 4.900841467316e-1 4.942480325621e-2 3.289528771700e-2 5.372071245698e-3 3.104954370232e-2 4.582983266452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020780611856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976884542709e-1 5.063733293435e-1 4.661872796961e-1 7.594647558372e-1 4.539467539898e-1 4.766518208139e-1 1.852746656713e-1 5.123373188992e-1 4.631158027934e-2 2.672071240064e-2 5.433975756098e-3 3.538620276163e-2 4.900376213608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986320735988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870686775605e-1 5.875403388046e-1 3.897087304801e-1 5.803856378612e-1 3.965351300163e-1 5.411402190737e-1 3.033742080318e-1 5.122711181279e-1 4.994064118896e-2 6.374283744714e-2 6.152101474305e-2 5.741984323251e-2 5.567233942010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033970260623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170097886228e-1 4.981561589108e-1 4.660652920824e-1 7.612252599388e-1 4.893308409767e-1 4.980243382394e-1 1.870715696401e-1 4.578763544073e-1 4.839537297890e-2 2.939124175229e-2 1.088758384240e-2 2.550078467962e-2 4.503567455160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012586352627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945107453940e-1 5.097630027674e-1 4.515953798847e-1 7.605075665499e-1 4.579913857906e-1 5.078460520565e-1 1.832508007437e-1 4.862502706161e-1 4.804892236854e-2 3.213416152168e-2 5.390562465309e-3 2.872084319840e-2 4.657665926983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992934700167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974694432932e-1 5.831761035615e-1 3.967038102111e-1 5.923114873494e-1 3.966030124873e-1 4.955675656780e-1 2.917632605492e-1 5.547981549416e-1 5.662324010312e-2 5.722899851157e-2 5.933890797428e-2 6.184827214713e-2 4.950244335994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979163465921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962258893172e-1 5.853560056116e-1 3.980206104599e-1 5.784253822461e-1 3.878675599025e-1 5.051388290793e-1 2.859626686214e-1 5.619217358445e-1 5.279589943340e-2 4.948827871532e-2 6.502849271058e-2 6.359865281710e-2 4.933346116187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019079029676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883352740148e-1 5.117781657518e-1 4.573334068971e-1 7.633905327296e-1 4.630935817033e-1 4.987697636006e-1 1.884738664897e-1 4.836713008607e-1 4.783500531774e-2 3.265735957437e-2 6.373358035065e-3 3.034204364666e-2 4.702537105451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988954373883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778086608239e-1 5.188833710401e-1 4.518296507292e-1 7.512768940002e-1 4.328970904475e-1 5.019396261250e-1 1.800654075447e-1 5.112497550054e-1 4.762733803051e-2 3.161882362697e-2 3.221942912422e-3 3.385471561053e-2 4.668109798673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997614664268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765312393004e-1 5.199331420030e-1 4.411680331358e-1 7.519832906133e-1 4.528381611515e-1 5.063059960725e-1 1.798405733787e-1 5.014267169360e-1 4.674284964917e-2 3.530242976465e-2 3.211703701685e-3 3.403474367873e-2 4.829578488291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008469476692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917326883221e-1 5.118561182825e-1 4.287102779100e-1 7.449356170917e-1 4.745289921960e-1 5.170769042241e-1 1.898294740330e-1 4.838335900901e-1 4.646329788611e-2 3.506696718475e-2 6.750654739121e-3 2.848159849885e-2 4.920329623339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972908179560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931913876204e-1 5.847497975721e-1 4.006028417132e-1 5.650197850621e-1 3.883444608054e-1 5.454333213796e-1 2.970438376724e-1 5.212775090705e-1 4.913196114986e-2 5.780170968174e-2 6.957349197445e-2 5.053088390513e-2 5.020719195308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020021704907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967900073036e-1 5.072263539316e-1 4.611818228763e-1 7.685108249371e-1 4.535004932819e-1 4.998224113727e-1 1.794395190460e-1 4.918296680032e-1 4.836269849842e-2 3.198430611932e-2 4.083077855659e-3 3.031649305907e-2 4.697402862250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018232380075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982820376627e-1 5.064960120864e-1 4.650298635817e-1 7.569074308311e-1 4.599189830099e-1 4.754466311981e-1 1.846809493634e-1 5.094362067369e-1 4.510100440747e-2 2.713770829346e-2 5.024048937168e-3 3.574370826801e-2 4.902779569854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996297368521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913014771284e-1 5.838294416998e-1 3.919471965587e-1 5.995591679829e-1 4.038273804175e-1 5.357456142124e-1 3.008112787438e-1 4.998725247119e-1 5.146927555289e-2 6.275051707465e-2 5.723983814348e-2 6.006178501506e-2 5.788187127944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033689476520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145600212427e-1 4.986655498658e-1 4.637946026926e-1 7.613653701318e-1 4.786726371397e-1 4.993951644008e-1 1.919433730332e-1 4.648759484944e-1 4.854032364938e-2 3.021583898471e-2 9.925020019025e-3 2.577240439608e-2 4.596322246976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013501848388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957560322274e-1 5.098148409889e-1 4.540318817579e-1 7.581607128085e-1 4.682453266366e-1 5.045488313239e-1 1.821006241338e-1 4.800932114222e-1 4.729411186783e-2 3.281767018091e-2 5.439423707276e-3 2.848577514107e-2 4.671340619180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996619013621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976063315162e-1 5.817572541000e-1 3.901663478873e-1 6.007811448291e-1 3.984095086136e-1 4.951667779690e-1 2.931462478433e-1 5.525720814615e-1 5.843334469375e-2 5.885805451767e-2 5.771255141773e-2 6.165414084521e-2 5.035522792662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976714298653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983290778463e-1 5.827664703022e-1 4.074032092340e-1 5.677660931407e-1 3.933887523565e-1 4.966457388527e-1 2.934256178765e-1 5.589781639084e-1 5.117741355914e-2 4.666982001993e-2 6.792337789835e-2 6.359181973167e-2 4.864874392685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013001529360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906562070294e-1 5.109722067435e-1 4.608524246399e-1 7.508181747664e-1 4.643971479753e-1 4.978904787102e-1 1.949619041095e-1 4.806856388224e-1 4.781726762546e-2 3.077322456606e-2 7.942529965116e-3 2.924541369412e-2 4.598891071233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996869853792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786703380515e-1 5.184285220127e-1 4.456033863167e-1 7.598941873548e-1 4.441237341391e-1 5.074075331175e-1 1.742686302890e-1 5.044526301197e-1 4.792400178703e-2 3.236737590962e-2 1.886008479499e-3 3.481345443401e-2 4.703005178108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000013886173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815346113697e-1 5.167084069419e-1 4.438534730819e-1 7.553793503449e-1 4.509438375137e-1 5.005482764356e-1 1.793974480026e-1 5.058112278200e-1 4.563984771031e-2 3.345870689603e-2 3.100465299191e-3 3.482583841156e-2 4.881239634528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994214989654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787242584857e-1 5.191834260133e-1 4.377755790070e-1 7.490528307752e-1 4.504162485799e-1 5.055511646050e-1 1.804319796767e-1 5.058477878256e-1 4.563879985748e-2 3.338542567932e-2 3.069128927110e-3 3.534231417990e-2 4.979604604192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017094753277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923674107928e-1 5.106025184691e-1 4.508034484730e-1 7.561973680373e-1 4.857711309543e-1 5.046469036667e-1 1.876065858325e-1 4.685630617847e-1 4.695676007203e-2 3.220921049512e-2 7.699781177491e-3 2.712452400878e-2 4.654604951284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010909685301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963478844145e-1 5.087555992178e-1 4.473148413997e-1 7.447729453140e-1 4.671596719295e-1 5.049779245816e-1 1.893792020640e-1 4.891584987450e-1 4.713279061911e-2 3.395624522102e-2 6.304591601104e-3 2.824921450184e-2 4.740027569156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023421673894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002224688207e-1 5.049982668828e-1 4.646007019945e-1 7.745493132534e-1 4.548909623215e-1 4.780423871409e-1 1.758604383438e-1 5.084361787973e-1 4.651836769427e-2 2.663335753028e-2 4.393214114218e-3 3.516291163850e-2 4.911310536229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986426222812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920039487153e-1 5.875581398669e-1 3.867204880242e-1 5.687028663946e-1 4.161348309310e-1 5.415111724261e-1 2.976725914749e-1 5.134359727170e-1 4.758859321154e-2 6.352304634840e-2 6.508385668345e-2 5.238287828658e-2 5.410783773194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974122780087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869515412813e-1 5.914884296706e-1 3.971285574439e-1 5.861004216375e-1 3.695635947282e-1 5.457621183458e-1 2.839629989319e-1 5.329984191092e-1 5.182306280868e-2 5.484646163166e-2 5.808013390332e-2 6.337617469987e-2 5.204086589526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979784711266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963758929205e-1 5.828419323971e-1 3.939208305249e-1 5.834086223600e-1 3.988182652619e-1 5.413400859882e-1 2.933621922809e-1 5.114699687904e-1 4.975944177626e-2 5.815482470468e-2 6.519071335210e-2 5.351631338509e-2 5.162562752443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986120224995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900849905284e-1 5.843605282524e-1 3.971955964169e-1 5.855767063054e-1 3.973677252335e-1 5.367111916792e-1 2.998519592978e-1 5.111905851679e-1 5.100254007893e-2 6.316111453025e-2 5.944227693832e-2 5.578286674695e-2 5.439214381949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034908944065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143124779921e-1 4.983389575528e-1 4.649377361035e-1 7.804193793347e-1 4.650066268596e-1 4.769564606346e-1 1.737974827290e-1 5.005103208491e-1 4.708047396280e-2 2.709507277062e-2 6.650334168286e-3 3.128987486357e-2 4.851374624448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999912360442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759982226189e-1 5.181197020452e-1 4.446263670285e-1 7.538680287221e-1 4.466403937177e-1 5.004738745267e-1 1.825747034782e-1 5.084501766508e-1 4.658927775066e-2 3.452963404480e-2 2.255999566359e-3 3.758983116926e-2 4.819614912271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994524360599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788329687519e-1 5.175862242334e-1 4.537443180124e-1 7.510070900281e-1 4.352781317050e-1 4.989136046185e-1 1.817096671847e-1 5.109926111753e-1 4.746630355604e-2 3.319621338554e-2 3.338868687198e-3 3.560392035850e-2 4.685443890278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012223340396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924568340285e-1 5.107635636244e-1 4.424859972537e-1 7.552481163815e-1 4.684163697228e-1 5.156112009525e-1 1.845449694282e-1 4.790665790068e-1 4.978088336351e-2 3.501707034165e-2 5.379866903624e-3 2.768786368046e-2 4.576402570863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009897284429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930449470239e-1 5.101000639061e-1 4.429738225079e-1 7.553742255026e-1 4.610997218183e-1 5.162639109702e-1 1.838942671134e-1 4.840414704135e-1 5.001361327784e-2 3.394764674763e-2 5.025470889777e-3 2.858988987936e-2 4.552823437884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973864042752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900082449446e-1 5.871176186444e-1 3.964248327645e-1 5.757862970591e-1 3.834824348727e-1 5.423755481807e-1 2.937522767027e-1 5.269945405378e-1 5.028524503033e-2 5.766074608211e-2 6.445250782467e-2 5.416340523844e-2 5.136034487004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995861717206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809357424184e-1 5.162268393974e-1 4.579724501402e-1 7.529916103386e-1 4.451918916233e-1 4.965588248897e-1 1.841242868859e-1 4.965766309612e-1 4.828294734553e-2 3.518031433554e-2 3.910643675058e-3 3.256163512814e-2 4.534790006674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997774032608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805045953739e-1 5.165111250049e-1 4.460912002079e-1 7.600239425524e-1 4.510275809786e-1 4.979035511930e-1 1.791305569518e-1 5.030552287363e-1 4.649577830733e-2 3.232819041254e-2 3.427940627318e-3 3.399624365948e-2 4.727809860238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000357063106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777055569950e-1 5.190187475264e-1 4.448425351752e-1 7.589720112805e-1 4.563165728000e-1 5.022577513574e-1 1.761649666959e-1 4.996606349716e-1 4.656671238458e-2 3.464105838249e-2 2.281962399438e-3 3.384608363093e-2 4.808246950642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996406164736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808705753943e-1 5.170476356530e-1 4.515305365145e-1 7.607948536416e-1 4.406146258494e-1 5.013841991117e-1 1.746077396436e-1 5.049910210695e-1 4.787777590831e-2 3.539133808788e-2 2.028243773367e-3 3.272312892108e-2 4.654449116746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001232278486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821417955072e-1 5.153237252113e-1 4.489440362005e-1 7.674469781689e-1 4.465017524416e-1 4.971835457546e-1 1.734424407499e-1 5.051447637890e-1 4.632755374656e-2 3.529480954296e-2 2.306538281939e-3 3.346143874240e-2 4.771290034888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998237933194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842025326348e-1 5.150385813640e-1 4.486602131684e-1 7.653112614975e-1 4.495741303709e-1 5.082074958675e-1 1.679042106324e-1 4.952124964279e-1 4.862997671461e-2 3.584978794422e-2 2.021829551391e-3 3.240970256878e-2 4.521571445199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999898886641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855995006762e-1 5.141053257653e-1 4.447857457458e-1 7.687454401695e-1 4.530391097398e-1 5.094478636562e-1 1.679461737163e-1 4.926809232432e-1 4.879426295956e-2 3.592812265255e-2 1.779022955367e-3 3.180930193029e-2 4.523809343059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993205348532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805265817307e-1 5.163574057301e-1 4.520838758980e-1 7.499159762585e-1 4.441360955906e-1 5.033477126038e-1 1.858361303779e-1 4.960034012331e-1 4.893549744244e-2 3.557845388254e-2 3.257346330893e-3 3.163481766232e-2 4.559205379137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014661068330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895645786069e-1 5.113968960051e-1 4.779216859815e-1 7.498249218062e-1 4.407018222999e-1 4.672430491618e-1 1.942295331816e-1 5.216594479069e-1 4.584635132128e-2 2.504351051471e-2 7.345765775463e-3 3.552715076311e-2 4.835635500569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999790766759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765556791452e-1 5.190033145461e-1 4.466622365165e-1 7.612614351887e-1 4.469193792998e-1 5.025869956963e-1 1.757828070918e-1 5.046491227239e-1 4.740906517928e-2 3.346924643926e-2 2.104906709604e-3 3.595865541223e-2 4.742792280979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993226238345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805174220956e-1 5.183450165121e-1 4.493696120847e-1 7.453160272112e-1 4.464145459667e-1 4.996935130402e-1 1.835264964956e-1 5.059294131662e-1 4.708687899452e-2 3.265573995891e-2 4.247130089345e-3 3.300523257600e-2 4.711921015388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016497730205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978054970841e-1 5.054033975416e-1 4.900902340536e-1 7.429243049254e-1 4.483998812456e-1 4.560821535119e-1 2.000218684393e-1 5.142782487345e-1 4.526371519485e-2 2.517396203858e-2 8.947955830681e-3 3.470870002205e-2 4.739781158267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996278898731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751210171216e-1 5.195473576413e-1 4.474857069100e-1 7.430665854895e-1 4.403741037496e-1 5.078436023965e-1 1.905730614146e-1 5.048099328898e-1 4.865171528334e-2 3.583649741871e-2 3.990013694908e-3 3.293810588554e-2 4.604119883544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990781294339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.737894144843e-1 5.224410676955e-1 4.388998820878e-1 7.472374933089e-1 4.417761504039e-1 5.078822576775e-1 1.800986224495e-1 5.133180453927e-1 4.777854279532e-2 3.294450440966e-2 2.604631512747e-3 3.393212986596e-2 4.807855225527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998021154200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.736746103856e-1 5.208022785474e-1 4.495128026480e-1 7.492583203777e-1 4.372943653557e-1 5.024810695530e-1 1.810492598179e-1 5.147074475154e-1 4.730961851688e-2 3.237668365864e-2 2.718649803212e-3 3.893429621841e-2 4.790175180180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026680178460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057602544717e-1 5.001717575120e-1 4.815701005523e-1 7.747383647080e-1 4.512757942798e-1 4.626946739208e-1 1.795344070847e-1 5.087662300525e-1 4.576267630236e-2 2.639787037322e-2 6.846743850854e-3 3.538637053069e-2 4.777493482071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997555446470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782788473921e-1 5.184074669190e-1 4.466286699503e-1 7.577322576201e-1 4.467598302256e-1 5.022084268033e-1 1.793956827562e-1 5.045848021677e-1 4.692257202985e-2 3.414614010395e-2 2.460328244284e-3 3.249774646762e-2 4.753267579023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994417548506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821895878940e-1 5.168074641914e-1 4.461229966122e-1 7.592219335056e-1 4.469774981595e-1 5.037497940646e-1 1.757794408835e-1 5.012177955704e-1 4.781625631047e-2 3.350645873471e-2 2.951430684556e-3 3.163059390547e-2 4.644629798949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003867025706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829142842763e-1 5.155634114193e-1 4.560828304810e-1 7.514538123859e-1 4.431363345837e-1 4.988871630668e-1 1.793755943377e-1 5.076179565795e-1 4.810370648454e-2 3.293858883988e-2 3.374817750246e-3 3.759524781237e-2 4.682327768851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022237291411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031837395791e-1 5.030094422097e-1 4.892230241942e-1 7.570050654956e-1 4.512251930340e-1 4.564186666965e-1 1.901420409229e-1 5.110409935793e-1 4.507043073691e-2 2.483575071680e-2 8.110287342933e-3 3.523560651859e-2 4.773705038477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995465520303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803266639507e-1 5.172395868439e-1 4.498278073478e-1 7.537278175324e-1 4.457581555200e-1 5.039931877390e-1 1.797588939222e-1 5.000562320268e-1 4.833894994715e-2 3.496163036953e-2 3.055418027669e-3 3.227191678965e-2 4.614926028631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994414421528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820732715548e-1 5.174230444305e-1 4.489271317918e-1 7.626082285104e-1 4.504098622440e-1 4.992594164624e-1 1.703371288710e-1 5.017128516782e-1 4.688556383171e-2 3.280941450173e-2 2.149019673911e-3 3.242403049074e-2 4.739545748681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993378231173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775098140662e-1 5.191649058467e-1 4.496002368403e-1 7.497906576925e-1 4.461659833760e-1 4.979898102722e-1 1.828790356600e-1 5.058758084663e-1 4.736830617434e-2 3.228139458703e-2 3.997458050518e-3 3.399450524761e-2 4.676031489334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995823301383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783120192826e-1 5.172901261835e-1 4.615719014895e-1 7.452051988984e-1 4.443269646371e-1 4.920882051631e-1 1.915695992906e-1 4.986753313806e-1 4.815721349117e-2 3.444612738894e-2 5.750243372121e-3 3.321876729964e-2 4.521160350577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012377021750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929229578824e-1 5.103938057706e-1 4.803036236048e-1 7.588335699312e-1 4.501549982697e-1 4.621598431536e-1 1.852320417510e-1 5.120753209513e-1 4.522511259611e-2 2.543699223226e-2 7.242784527692e-3 3.426565662013e-2 4.813031445968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996557237425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780135273740e-1 5.185212994370e-1 4.442758601932e-1 7.507920861869e-1 4.503475683356e-1 5.074565399243e-1 1.807354912273e-1 5.007758636802e-1 4.797426358590e-2 3.462677955071e-2 3.022693370769e-3 3.369973165704e-2 4.631553290207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997154786782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819141964215e-1 5.166975021070e-1 4.479495021191e-1 7.689280416366e-1 4.513769089523e-1 5.031996573797e-1 1.694909720877e-1 4.958321697100e-1 4.831318089047e-2 3.367575063403e-2 2.119697485089e-3 3.159521506676e-2 4.606199229216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001965162834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760570206066e-1 5.193364515471e-1 4.537699421383e-1 7.561681177311e-1 4.482825175213e-1 4.934054294651e-1 1.831189824169e-1 5.044403779350e-1 4.610223318782e-2 3.557034239241e-2 3.647780907062e-3 3.409658242217e-2 4.796938456278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003023604591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821349135209e-1 5.159211928076e-1 4.470328937247e-1 7.578769331139e-1 4.529299749259e-1 4.985946429899e-1 1.775009736777e-1 5.036686572039e-1 4.653272856611e-2 3.371876036914e-2 3.093384903205e-3 3.625863283161e-2 4.775991595616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994307526290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785527413092e-1 5.185598960009e-1 4.439852242253e-1 7.529571443166e-1 4.409384302292e-1 5.077718466210e-1 1.791228354579e-1 5.054222757795e-1 4.825937273882e-2 3.426514721278e-2 2.725448693724e-3 3.519446574159e-2 4.655269796327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015937400617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962959962294e-1 5.079617661577e-1 4.388029881205e-1 7.556995125494e-1 4.712873411080e-1 5.132328509160e-1 1.885504637605e-1 4.816309373141e-1 4.796327885567e-2 3.428459996252e-2 5.727362287490e-3 2.707125862413e-2 4.742904473126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988276285539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878059130829e-1 5.865356195222e-1 3.883195351561e-1 5.858738417569e-1 3.929835545029e-1 5.469501688641e-1 2.972387437829e-1 5.181861989298e-1 5.138445608893e-2 6.078383822761e-2 6.090386047118e-2 5.691243872568e-2 5.439811642792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018116057596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928300485857e-1 5.096895570482e-1 4.792251957708e-1 7.519922103174e-1 4.484482263371e-1 4.667268084260e-1 1.914144806377e-1 5.132976208588e-1 4.559020390213e-2 2.502009418457e-2 7.221775908825e-3 3.862773773577e-2 4.803209788281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013944511714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899032944002e-1 5.132209069880e-1 4.708820931589e-1 7.649513772539e-1 4.356943541723e-1 4.757656605101e-1 1.733283438473e-1 5.248738906165e-1 4.678576005584e-2 2.593115682302e-2 4.279500836856e-3 3.892593121518e-2 4.940224183585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979323063297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913783211398e-1 5.871937156208e-1 3.795632322828e-1 5.772647813637e-1 3.927187774746e-1 5.529356061144e-1 2.940786100060e-1 5.232660168028e-1 5.040460650371e-2 6.065637446685e-2 6.499129149920e-2 5.196055583239e-2 5.291117418959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016185576828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941900037933e-1 5.083886284279e-1 4.419518551588e-1 7.569759911307e-1 4.769731287087e-1 5.101290948760e-1 1.901771728692e-1 4.766424579267e-1 4.697671868878e-2 3.395645330494e-2 6.498860631669e-3 2.622125653355e-2 4.710395477818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012827503047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906877888201e-1 5.094618887071e-1 4.579354447066e-1 7.587121761921e-1 4.522814189688e-1 5.029965799439e-1 1.875999478771e-1 4.908186022523e-1 4.873882373983e-2 3.166178662969e-2 6.659145725566e-3 2.911315149529e-2 4.616074798838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994471148578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792916164473e-1 5.186687064017e-1 4.372806694856e-1 7.543792784837e-1 4.546992626183e-1 5.056933934651e-1 1.750160497521e-1 5.046687612183e-1 4.607149288933e-2 3.359037261793e-2 2.494867876532e-3 3.369070588791e-2 4.892597143453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996401634752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766748133993e-1 5.189138194041e-1 4.398820210988e-1 7.559595536476e-1 4.544354600025e-1 5.046301353035e-1 1.777157008145e-1 5.041253805455e-1 4.577348859684e-2 3.350007480172e-2 2.953071212644e-3 3.305961363421e-2 4.877850229132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015006754783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003887912155e-1 5.076050874533e-1 4.637566654176e-1 7.560638592147e-1 4.546075274392e-1 5.064536648278e-1 1.797053856387e-1 4.839811423235e-1 4.964143105059e-2 3.461567034169e-2 4.954186349570e-3 2.780115686392e-2 4.543218664684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035095415183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098850597431e-1 5.052529217636e-1 4.692152347489e-1 7.589999079321e-1 4.921413553876e-1 4.994246344477e-1 1.823638236296e-1 4.567646304244e-1 4.926044030486e-2 2.996629156217e-2 1.149692228848e-2 2.444226359862e-2 4.588192935179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975696298233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918914737476e-1 5.884490170561e-1 3.990675494166e-1 5.621087755274e-1 3.977500841804e-1 5.153252253361e-1 2.872346703221e-1 5.562613151522e-1 5.174858404078e-2 4.805643202542e-2 6.656113192079e-2 6.276122149609e-2 4.848081801150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996734633670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955476956051e-1 5.850504067420e-1 3.855079016491e-1 5.958036501611e-1 4.014733988947e-1 5.118970482992e-1 2.908104670527e-1 5.452500027652e-1 5.859516475702e-2 6.176583993376e-2 5.570864074085e-2 6.039867170389e-2 4.892574536554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024065336247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978475623570e-1 5.077778822611e-1 4.609041767628e-1 7.536852892862e-1 4.551215245597e-1 5.074654922111e-1 1.833808298063e-1 4.922111677433e-1 4.981506991963e-2 3.453094433280e-2 4.077981565277e-3 2.990884614934e-2 4.733856929194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990042932844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969819663873e-1 5.815187407388e-1 3.976290240880e-1 5.974460896454e-1 3.802295526656e-1 5.393282243358e-1 2.957845345728e-1 5.215111579021e-1 5.286391204362e-2 5.641114393778e-2 5.605740504148e-2 5.971105136675e-2 5.457013011896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979138411153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880808400062e-1 5.894559662082e-1 3.825461025306e-1 5.570678602304e-1 4.176836594425e-1 5.463024346624e-1 3.019058492980e-1 5.112564813483e-1 4.688763482009e-2 6.397782316026e-2 6.944140416269e-2 5.125179583667e-2 5.328055944649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020428488929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981944215785e-1 5.059777917591e-1 4.667270627300e-1 7.630091457718e-1 4.524132192563e-1 4.765241909810e-1 1.835815971110e-1 5.111355940828e-1 4.605588927766e-2 2.637949171436e-2 5.704238160570e-3 3.554863685645e-2 4.917720964961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994309350259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796479974987e-1 5.173298356222e-1 4.573646730016e-1 7.550557444512e-1 4.428190762782e-1 4.930053654773e-1 1.792103066631e-1 5.053247107418e-1 4.756381815666e-2 3.065098066595e-2 3.497252726342e-3 3.623611172148e-2 4.660347725497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978350869801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895469354682e-1 5.887684336525e-1 3.885224313001e-1 5.634983615180e-1 4.158726057518e-1 5.447050064678e-1 2.923271123250e-1 5.165776571516e-1 4.704013258163e-2 6.086188434094e-2 6.640897311301e-2 5.058430570998e-2 5.363703042079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997990183827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056483678809e-1 5.780174008604e-1 4.038905044297e-1 5.968360009758e-1 3.955687942323e-1 5.301266906816e-1 2.933593416761e-1 5.132916762035e-1 5.139683427067e-2 5.784009797072e-2 5.886775360595e-2 5.869115111065e-2 5.445556992907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018513449511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035973223230e-1 5.030942908232e-1 4.984167801502e-1 7.527787652092e-1 4.494677043275e-1 4.456598759707e-1 1.915529472534e-1 5.136012554124e-1 4.494643300071e-2 2.416849960885e-2 8.183573891587e-3 3.555512082164e-2 4.749088071812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995994477800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850223537004e-1 5.156533969148e-1 4.515035478645e-1 7.544535291430e-1 4.497469820487e-1 4.949830302659e-1 1.784251876152e-1 5.033903402141e-1 4.686786593275e-2 3.183475296371e-2 3.523595855148e-3 3.355749619162e-2 4.703239908958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974032617164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857882850215e-1 5.912804109231e-1 3.999065273313e-1 5.599290416296e-1 3.963759658729e-1 5.405597441601e-1 2.966445492423e-1 5.257770759095e-1 4.803537488698e-2 5.811987767773e-2 6.703336599562e-2 5.271118202244e-2 5.187121649109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027683967116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028726508482e-1 5.079611891601e-1 4.384901737926e-1 7.638283201031e-1 5.058721861777e-1 5.165909569010e-1 1.792857469008e-1 4.525766915504e-1 4.856685821647e-2 3.144188966750e-2 1.040125424582e-2 2.370651551775e-2 4.608953403411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994810134059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788193385844e-1 5.170604931721e-1 4.553543247578e-1 7.459468558197e-1 4.415282910172e-1 5.057615938019e-1 1.872378984948e-1 4.968166301209e-1 4.977029438753e-2 3.554131413479e-2 3.458680856530e-3 3.236801457372e-2 4.514640433765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990526267126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800047055852e-1 5.180390356633e-1 4.486836687384e-1 7.532398706116e-1 4.470046727124e-1 5.020706249122e-1 1.768977122907e-1 5.015470968183e-1 4.768005528118e-2 3.308440165889e-2 3.286472642595e-3 3.275844375252e-2 4.622950645862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034571286576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192320409432e-1 4.964338995848e-1 4.709394494162e-1 7.523259798747e-1 4.829747747749e-1 4.905797843127e-1 1.981727281935e-1 4.642286641591e-1 4.815434246125e-2 2.707208507039e-2 1.243089661992e-2 2.721856256119e-2 4.480807860377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987506819843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816630100451e-1 5.886850175036e-1 3.960177743235e-1 5.807785603882e-1 3.952506291604e-1 5.353016117658e-1 3.054004641436e-1 5.148981862046e-1 5.064917214671e-2 6.221784099550e-2 6.021740032871e-2 5.993896909536e-2 5.648818374250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021239251437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053683279178e-1 5.033608983335e-1 4.786079165185e-1 7.554945109129e-1 4.577557439556e-1 4.649258340177e-1 1.873369884725e-1 5.065204842779e-1 4.571712144896e-2 2.595463311108e-2 6.715167870859e-3 3.520902750112e-2 4.827259709877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018251700476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982936412065e-1 5.056881035169e-1 4.686517691829e-1 7.536745382015e-1 4.489233136765e-1 4.902722264997e-1 1.946235063195e-1 4.957418913267e-1 4.787208959695e-2 3.036912339473e-2 6.874449005119e-3 3.130855221937e-2 4.595849632945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011307249526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908881050704e-1 5.100558801936e-1 4.586371534078e-1 7.529499311470e-1 4.486620578019e-1 4.966051270471e-1 1.947649867599e-1 4.950923928535e-1 4.806171302826e-2 3.089572684459e-2 7.256934553239e-3 3.118628929415e-2 4.625095152489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990558254107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961842276733e-1 5.811731475613e-1 3.965149381219e-1 5.870333779148e-1 3.999620639060e-1 4.804068077071e-1 2.985563757034e-1 5.636282413480e-1 5.406264773748e-2 5.143713427473e-2 6.460427188442e-2 6.529696200979e-2 5.169805826496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992663988188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.043765030049e-1 5.780475944478e-1 4.019383495417e-1 5.915617214711e-1 4.062129245280e-1 4.755305311575e-1 2.976323758790e-1 5.537777521625e-1 5.453935167751e-2 5.169089206511e-2 6.324704041961e-2 6.373507204259e-2 5.037387979059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008776205445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914142944222e-1 5.103995926848e-1 4.570738342573e-1 7.515774521158e-1 4.454332039188e-1 4.988816437856e-1 1.941709717626e-1 4.952153168642e-1 4.867752934547e-2 3.233301841766e-2 6.454133394596e-3 3.107815582144e-2 4.606705865431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014569123322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923447279152e-1 5.110703601815e-1 4.677249901296e-1 7.582236201547e-1 4.433534432765e-1 4.778660792398e-1 1.821232703540e-1 5.201762070092e-1 4.608079710725e-2 2.604478384899e-2 4.921899629532e-3 3.572012780800e-2 4.891881666753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998750237063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763831700149e-1 5.201078208441e-1 4.330680093942e-1 7.561167299040e-1 4.476945956884e-1 5.111364986364e-1 1.789234806548e-1 5.076113789408e-1 4.719740560941e-2 3.417546912663e-2 2.485416514659e-3 3.527803860383e-2 4.857222313056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995336217339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754648026859e-1 5.205994215391e-1 4.466569442087e-1 7.515384869424e-1 4.421514029187e-1 5.000821198391e-1 1.813476542216e-1 5.100451962922e-1 4.660872661178e-2 3.368343476791e-2 3.365608775479e-3 3.517845873705e-2 4.861395979910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015631896116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936074855335e-1 5.088691669159e-1 4.624487452826e-1 7.613086432344e-1 4.431458154237e-1 4.830277771253e-1 1.821395014665e-1 5.187692937289e-1 4.618798200685e-2 2.695431659292e-2 4.742357245147e-3 3.557552327378e-2 4.885528828625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995500481462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762865510535e-1 5.202947443163e-1 4.443578474993e-1 7.528277420887e-1 4.450568851295e-1 5.100328616975e-1 1.776476615093e-1 5.038339638226e-1 4.850533368105e-2 3.434306611161e-2 2.382167605201e-3 3.311676700966e-2 4.681488993726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992781889157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758220328608e-1 5.199815901640e-1 4.442663405211e-1 7.515228072519e-1 4.380824989084e-1 5.055057454713e-1 1.789672387728e-1 5.134922859579e-1 4.770204769904e-2 3.345879805001e-2 2.619907467615e-3 3.384938200623e-2 4.751121402630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997522211212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744252068380e-1 5.192924602106e-1 4.447765707900e-1 7.583001299241e-1 4.397189248856e-1 5.058781727786e-1 1.779766994775e-1 5.116979866369e-1 4.718877710152e-2 3.340777649991e-2 2.012456670239e-3 3.514667135146e-2 4.770037804792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997196048699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812368242967e-1 5.170397768204e-1 4.452132101526e-1 7.621712258952e-1 4.435018230863e-1 5.040253751374e-1 1.709930380111e-1 5.097195725041e-1 4.651986227263e-2 3.240563094148e-2 1.643398306346e-3 3.468216236702e-2 4.804414890744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020171090909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984754294443e-1 5.062483018812e-1 4.667172506941e-1 7.634339730510e-1 4.536129236838e-1 5.008198950244e-1 1.795890939958e-1 4.869715800219e-1 4.966206608027e-2 3.455908164996e-2 5.200087873688e-3 2.888272188642e-2 4.599868562217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993521981250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752111162479e-1 5.193197002381e-1 4.370151962023e-1 7.518230365291e-1 4.520929770431e-1 5.114676349368e-1 1.816658066710e-1 4.998279459984e-1 4.720668295035e-2 3.565860889627e-2 2.963509265971e-3 3.183304937918e-2 4.743671689102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016861035517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997958937249e-1 5.055649439437e-1 4.559536856016e-1 7.502451193544e-1 4.796071617523e-1 5.045644646310e-1 1.911759762843e-1 4.690594601865e-1 4.737938284502e-2 3.236855619299e-2 7.303042968302e-3 2.797465939678e-2 4.586868863543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999731462911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003709037189e-1 5.802561576472e-1 3.930249512349e-1 6.064757289076e-1 3.907950993061e-1 5.086993609994e-1 2.932587924234e-1 5.444189540620e-1 5.978325795657e-2 6.344461494168e-2 5.412765495719e-2 5.515580368632e-2 4.992018306989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017179730066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918826586409e-1 5.117917949663e-1 4.655123011841e-1 7.501078938819e-1 4.689855825237e-1 4.994519336437e-1 1.889868997138e-1 4.780878436970e-1 4.819898872597e-2 3.382716266941e-2 7.009091105612e-3 2.703708771873e-2 4.630049159535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981740390854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951965251831e-1 5.844926428242e-1 4.151056206093e-1 5.661152957831e-1 3.964115514211e-1 5.033149383427e-1 2.933965906127e-1 5.492748190159e-1 5.273591033445e-2 4.986428275281e-2 6.608105471973e-2 6.334547100253e-2 4.640568825260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997005231058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.005892363131e-1 5.806839683635e-1 3.994377792993e-1 6.000647863215e-1 3.903378765775e-1 5.102911937798e-1 2.910708841582e-1 5.436545150024e-1 5.792109970347e-2 6.065074728859e-2 5.723544447722e-2 5.622299441802e-2 4.884470535587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016826471698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996967102556e-1 5.050166134029e-1 4.573973155894e-1 7.500039510865e-1 4.848904527193e-1 5.033356144795e-1 1.928976675548e-1 4.631733162242e-1 4.724195546958e-2 3.264575970897e-2 8.021145491319e-3 2.722650845909e-2 4.527946125690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993812219233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841203212844e-1 5.161249423508e-1 4.511385324505e-1 7.595272560543e-1 4.428252517480e-1 4.998856279243e-1 1.721659441835e-1 5.074682213592e-1 4.710054522006e-2 3.135517082999e-2 2.380177172837e-3 3.241378236480e-2 4.730644629073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992155945049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783626685832e-1 5.185564433001e-1 4.374891323117e-1 7.510329203137e-1 4.496181637693e-1 5.076276416768e-1 1.812943063246e-1 5.043114126833e-1 4.609720753368e-2 3.301983056334e-2 3.062134001803e-3 3.298105154719e-2 4.870303244020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994914592524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803169783635e-1 5.182530028491e-1 4.409347057609e-1 7.513472691845e-1 4.547052655116e-1 5.046939868068e-1 1.791411765302e-1 5.016157762597e-1 4.574116451831e-2 3.329921139102e-2 3.465476973130e-3 3.277699941923e-2 4.862357895635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994633092527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769850798024e-1 5.190275897159e-1 4.488680517415e-1 7.544251958709e-1 4.406631379240e-1 5.071440850530e-1 1.778443543757e-1 5.048558856054e-1 4.817359662974e-2 3.372175213811e-2 2.645558487822e-3 3.349282244123e-2 4.678598274155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993692037221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825312391332e-1 5.165458583281e-1 4.472615132981e-1 7.606662935507e-1 4.456163691947e-1 4.999957400676e-1 1.724577254397e-1 5.070656211654e-1 4.662778710581e-2 3.255367776738e-2 2.079551249999e-3 3.255657237918e-2 4.773408854129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995736116207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797892985173e-1 5.177560295151e-1 4.446743616687e-1 7.588355861426e-1 4.457945732809e-1 5.079184440586e-1 1.737665082423e-1 5.058470348782e-1 4.750769838246e-2 3.238464476189e-2 1.698503831623e-3 3.241334620424e-2 4.735008672271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994634300162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787680662288e-1 5.180049057824e-1 4.486594830159e-1 7.554364271592e-1 4.462465032412e-1 5.033718828152e-1 1.784857287066e-1 5.021334319564e-1 4.777812826293e-2 3.282821587000e-2 2.719943148490e-3 3.361757558078e-2 4.658400839392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019275682247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993386340785e-1 5.066474356034e-1 4.803304069473e-1 7.525930524797e-1 4.489974467801e-1 4.651962744251e-1 1.874775819081e-1 5.159963434175e-1 4.541105339147e-2 2.538709403515e-2 6.185989410465e-3 3.674329850072e-2 4.897107126955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996596870315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772494296853e-1 5.193636037091e-1 4.441381278464e-1 7.549556066715e-1 4.474189113495e-1 5.066483858794e-1 1.781258999311e-1 5.039407094327e-1 4.815450256005e-2 3.358234155282e-2 2.493914003133e-3 3.378212240881e-2 4.674331528483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994808763415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792399772157e-1 5.178619022343e-1 4.487869251566e-1 7.565373638042e-1 4.419404102994e-1 5.032592459326e-1 1.776326397698e-1 5.053563896769e-1 4.804640195746e-2 3.357728509010e-2 2.665400114473e-3 3.325213925435e-2 4.665268290877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020127323058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987332398219e-1 5.071105593199e-1 4.537776437084e-1 7.544499034243e-1 4.825432685017e-1 4.994972534069e-1 1.874630583644e-1 4.750629044824e-1 4.699311073373e-2 3.312436016352e-2 6.312388944276e-3 2.807593533454e-2 4.698369685231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999690264926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973972675336e-1 5.830165032297e-1 3.906118246435e-1 5.913559356163e-1 4.094511837551e-1 5.368341792183e-1 2.946765981857e-1 5.097267206111e-1 4.957087585031e-2 6.369785789340e-2 5.978575345508e-2 5.756892687015e-2 5.599663806422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996885443533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751223902923e-1 5.203005544861e-1 4.492822790206e-1 7.570392907049e-1 4.439059843560e-1 4.990705653685e-1 1.801238008684e-1 5.056041082131e-1 4.766085606315e-2 3.410467729815e-2 2.376751240392e-3 3.512702824327e-2 4.716715737836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009668389650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867959584721e-1 5.144428382730e-1 4.764160275452e-1 7.545528998110e-1 4.422911395684e-1 4.662614588477e-1 1.854972865810e-1 5.215277268669e-1 4.581810303940e-2 2.517319334543e-2 6.378349058848e-3 3.562218319976e-2 4.889122504172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973414543718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953548978357e-1 5.857514827563e-1 4.023527677613e-1 5.731623731430e-1 3.864846133281e-1 5.426310578696e-1 2.856794869691e-1 5.254414777218e-1 5.006919182906e-2 5.566706233245e-2 6.344557730673e-2 5.661393133245e-2 5.076062353206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036355214142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192036459677e-1 4.961450457365e-1 4.741413725389e-1 7.700173741649e-1 4.733272363441e-1 4.690616005533e-1 1.811880616011e-1 4.935437480634e-1 4.615304034731e-2 2.658266281526e-2 9.268082256719e-3 2.943124945457e-2 4.829209429838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021699036656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935288183161e-1 5.101367470051e-1 4.493205458068e-1 7.689231121838e-1 4.690827133003e-1 4.995304961991e-1 1.755913382116e-1 4.898663852916e-1 4.708988990055e-2 3.633071705005e-2 4.989154792999e-3 2.907469234950e-2 4.823442624803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006198732688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820228690243e-1 5.145951799940e-1 4.444535185843e-1 7.719431044601e-1 4.521178442269e-1 5.004534604610e-1 1.731378764641e-1 5.012888781710e-1 4.654378334227e-2 3.426381192433e-2 1.684808162377e-3 3.586030195980e-2 4.783329591335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999946944663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792094307210e-1 5.167193755164e-1 4.475217039799e-1 7.513250599976e-1 4.525780230715e-1 4.986623644545e-1 1.845343691185e-1 5.013871169046e-1 4.663077312317e-2 3.496632036775e-2 3.240032209104e-3 3.567507464264e-2 4.749730055689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992932474327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757282297933e-1 5.205228402167e-1 4.465993248334e-1 7.488179259916e-1 4.405695006178e-1 5.089958646044e-1 1.809197443990e-1 5.043962319636e-1 4.908056559433e-2 3.381916935449e-2 2.479574847544e-3 3.459167443182e-2 4.641182767942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979770609216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886282451128e-1 5.873525716339e-1 3.843688407799e-1 5.903223063244e-1 3.904361290446e-1 5.490850915591e-1 2.877052401042e-1 5.216843672855e-1 5.084934746973e-2 6.071460086999e-2 5.754357217191e-2 5.655804580818e-2 5.452225105173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981549028090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941709344409e-1 5.865090709266e-1 3.925208498992e-1 5.777594825263e-1 3.931424721774e-1 5.441591056326e-1 2.899231389212e-1 5.223766667261e-1 4.974456996340e-2 5.915251314393e-2 6.530709245238e-2 5.503885511331e-2 5.174427616646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014698294061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898731664354e-1 5.123699826211e-1 4.724782559115e-1 7.598371668894e-1 4.449426786765e-1 4.699165805723e-1 1.831640337216e-1 5.207449561046e-1 4.624702744920e-2 2.528761895287e-2 5.391556073043e-3 3.552049823952e-2 4.892477241421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995994379190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772880148156e-1 5.188232398876e-1 4.478642517247e-1 7.528853793799e-1 4.450063665042e-1 5.050005515171e-1 1.791912281109e-1 5.055190258911e-1 4.791294738057e-2 3.321096943136e-2 2.470218091352e-3 3.404525540809e-2 4.677693104742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997387818508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808281025551e-1 5.176048911596e-1 4.436458740978e-1 7.596026245678e-1 4.447015582023e-1 5.044498644702e-1 1.743130956925e-1 5.090310761190e-1 4.684851146676e-2 3.251089377144e-2 1.919433338061e-3 3.356808486553e-2 4.836380820155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012540980199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905738050391e-1 5.111683080949e-1 4.411693684487e-1 7.550894157359e-1 4.718984585287e-1 5.131489367673e-1 1.838056992735e-1 4.838260792555e-1 4.802928768021e-2 3.343470195389e-2 5.211907035468e-3 2.812249581850e-2 4.706251656685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994404524755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797055330866e-1 5.183151539597e-1 4.514302305206e-1 7.547015962434e-1 4.387570896237e-1 5.050811514558e-1 1.762549922572e-1 5.060092493602e-1 4.816553349170e-2 3.335622397890e-2 2.632562560916e-3 3.336752858562e-2 4.662767963095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994824809350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809165130006e-1 5.178829609531e-1 4.419353280262e-1 7.509117149746e-1 4.519997565197e-1 5.035916857169e-1 1.797782122492e-1 5.040006962346e-1 4.573675460468e-2 3.310137649620e-2 3.366338982541e-3 3.286944037656e-2 4.873403121514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979412642136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960431974957e-1 5.844601207240e-1 4.279490236724e-1 5.578488786370e-1 3.903049228711e-1 4.947344104995e-1 2.950135858501e-1 5.555706489416e-1 5.092631859105e-2 4.536384714007e-2 7.055980214572e-2 6.396903273378e-2 4.666885283395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017212860861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950094661235e-1 5.101946717362e-1 4.637018404939e-1 7.544938006841e-1 4.670466796361e-1 4.996741760393e-1 1.852191263410e-1 4.805113744787e-1 4.776827927968e-2 3.220013146554e-2 6.964477578460e-3 2.799859101991e-2 4.643024598442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997447237394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756833876583e-1 5.199910512630e-1 4.452670722629e-1 7.587870550990e-1 4.422926952705e-1 5.066955815690e-1 1.756226160449e-1 5.087396693383e-1 4.767076069935e-2 3.459700286028e-2 1.750301470750e-3 3.272630411829e-2 4.762373973937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002419872543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771048362027e-1 5.173115147351e-1 4.493659245799e-1 7.611502454376e-1 4.411536901296e-1 5.055630164517e-1 1.795937221405e-1 5.057845872988e-1 4.822577674848e-2 3.522858193472e-2 2.419326023484e-3 3.315903086242e-2 4.635961999834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996213597037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767475474682e-1 5.187051919916e-1 4.396057301439e-1 7.528584069666e-1 4.507013203136e-1 5.103734779112e-1 1.807366985399e-1 5.003549853568e-1 4.761272882593e-2 3.573044982161e-2 2.933283632128e-3 3.272753389618e-2 4.712624216908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018649122075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972821942655e-1 5.065580365115e-1 4.647154956334e-1 7.685136161792e-1 4.504242830334e-1 5.019814825619e-1 1.779577219905e-1 4.880794307563e-1 4.946951704725e-2 3.331142390117e-2 5.588497529821e-3 2.912303318708e-2 4.564438947847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002187083089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813255668115e-1 5.167081796603e-1 4.523709781279e-1 7.623372526262e-1 4.387750112011e-1 5.064629511142e-1 1.731986407015e-1 5.047997810321e-1 4.924189456653e-2 3.653605281932e-2 1.746283946105e-3 3.310416252062e-2 4.558032796126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997671411629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745896295973e-1 5.201055983924e-1 4.445520100438e-1 7.570027022052e-1 4.443519879735e-1 5.058023588548e-1 1.764390775423e-1 5.089717019990e-1 4.734384864621e-2 3.595600730105e-2 1.966294226681e-3 3.287829150932e-2 4.771190333746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015091824084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915273360705e-1 5.111106838026e-1 4.445546503281e-1 7.553203590862e-1 4.776952093159e-1 5.098801509581e-1 1.839721480914e-1 4.790091563350e-1 4.784041562073e-2 3.383575046662e-2 6.066561842175e-3 2.723877235046e-2 4.704062981643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998535966994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801287779423e-1 5.175872171358e-1 4.418830486398e-1 7.605308860461e-1 4.468388714378e-1 5.062044747895e-1 1.747709974020e-1 5.065831991298e-1 4.678344276668e-2 3.360850119647e-2 1.893550204071e-3 3.350202541551e-2 4.822097488850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998138766279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816978879572e-1 5.162762323551e-1 4.425644076517e-1 7.631570550906e-1 4.495957897194e-1 5.049526577628e-1 1.723727132099e-1 5.047981827714e-1 4.687584862598e-2 3.332497130050e-2 1.890256645722e-3 3.312663268629e-2 4.750613050226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999079531715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797240258607e-1 5.174521940528e-1 4.456011809901e-1 7.575246530679e-1 4.400972759306e-1 5.059877132794e-1 1.778675161337e-1 5.107320818331e-1 4.782306442946e-2 3.232822113557e-2 2.221313847530e-3 3.441944917302e-2 4.730084198113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985186355025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934218468816e-1 5.847015942716e-1 4.027665921894e-1 5.911907968729e-1 3.865638014789e-1 5.356992501456e-1 2.896673296493e-1 5.205888770078e-1 5.122358533998e-2 5.810097151456e-2 5.711451670284e-2 6.030003774675e-2 5.384715522416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974513152457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933219130304e-1 5.869823554932e-1 3.802725038066e-1 5.755495428995e-1 4.032996902396e-1 5.508436319168e-1 2.858705589763e-1 5.214056738233e-1 4.804672605994e-2 6.103737591491e-2 6.493034920302e-2 5.040281755298e-2 5.255001354009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015677023103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922291201068e-1 5.098255859637e-1 4.648039989151e-1 7.673361905842e-1 4.480634364144e-1 4.776420024962e-1 1.773211933243e-1 5.174050795241e-1 4.638741563937e-2 2.634140579010e-2 4.328225516036e-3 3.458993991297e-2 4.940342891525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995914759749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.725844493139e-1 5.210672924023e-1 4.481498826324e-1 7.503657940044e-1 4.426063064497e-1 5.021968806783e-1 1.816392772674e-1 5.100600316267e-1 4.755131644762e-2 3.509794791861e-2 2.519594559653e-3 3.485819047023e-2 4.721779597790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022563686131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023796271476e-1 5.052343951168e-1 4.615167953784e-1 7.652865938166e-1 4.575217169986e-1 4.811685159184e-1 1.751913134378e-1 5.109790906329e-1 4.636230844227e-2 2.669501263329e-2 3.603437452165e-3 3.670765360249e-2 4.991722555368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016632210229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988570934429e-1 5.072259652885e-1 4.423732028283e-1 7.658886411802e-1 4.702068121789e-1 5.104005646069e-1 1.758003390878e-1 4.834146156486e-1 4.868268336274e-2 3.342875572101e-2 3.763143750163e-3 2.945950832315e-2 4.713088481039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997567227318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772228495929e-1 5.182854672763e-1 4.474813085854e-1 7.607391884696e-1 4.384018104935e-1 5.071608441504e-1 1.774258786353e-1 5.065700912563e-1 4.854064873958e-2 3.430361997595e-2 2.209698474667e-3 3.299559144561e-2 4.623023022291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998601079898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792024337964e-1 5.176563381775e-1 4.409118600569e-1 7.627617283835e-1 4.488298492510e-1 5.048001987340e-1 1.727985898607e-1 5.077464626748e-1 4.678027153078e-2 3.462160523766e-2 1.699864804049e-3 3.266918924063e-2 4.812268814965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984484158059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859215889299e-1 5.876264837222e-1 4.043315915317e-1 5.874117811020e-1 3.847654820644e-1 5.323564709156e-1 2.964927085081e-1 5.209588956776e-1 5.151107661690e-2 5.925991055532e-2 5.910450289354e-2 6.055884718119e-2 5.418481836039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013260307667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986056177508e-1 5.068959405662e-1 4.518302327989e-1 7.564757795472e-1 4.689560227077e-1 5.013997855462e-1 1.822828830442e-1 4.846653589261e-1 4.742060084844e-2 3.261575460789e-2 5.172470365763e-3 2.951790930184e-2 4.742195165614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992483323152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771874872335e-1 5.196646107863e-1 4.436099873428e-1 7.531512305133e-1 4.440934930498e-1 5.071188655106e-1 1.784960072893e-1 5.059394532293e-1 4.789756937265e-2 3.304233254698e-2 2.634433173093e-3 3.276980606321e-2 4.687804704148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993087183641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767347245623e-1 5.187163669594e-1 4.508541570563e-1 7.543967750128e-1 4.365358363722e-1 5.006763045849e-1 1.799830470203e-1 5.120909358796e-1 4.770206256443e-2 3.224168165870e-2 2.675376888854e-3 3.353088251387e-2 4.694903256755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016974926753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950997137391e-1 5.086881588561e-1 4.447883066606e-1 7.504885908317e-1 4.793356686187e-1 5.089786000641e-1 1.903438670039e-1 4.773243423143e-1 4.726187049462e-2 3.369907184128e-2 7.204565017886e-3 2.678202886012e-2 4.698014245087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971608528509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863695059354e-1 5.889694179786e-1 3.829768907492e-1 5.626720465517e-1 4.112624103116e-1 5.491287869951e-1 2.969242976201e-1 5.164991713309e-1 4.793412631532e-2 6.082829687531e-2 6.631003303575e-2 5.034314075018e-2 5.139040405991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015785775113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913883971970e-1 5.106701888600e-1 4.630453454603e-1 7.591275541853e-1 4.448044266914e-1 4.816078792089e-1 1.809594888978e-1 5.213378949373e-1 4.660874613992e-2 2.659556752144e-2 4.804060382285e-3 3.575788346682e-2 4.907834216467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997097834100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807794436002e-1 5.176956459305e-1 4.450197611344e-1 7.568872503505e-1 4.435556256558e-1 5.052054446939e-1 1.782248331194e-1 5.038845688347e-1 4.799644487581e-2 3.327937811633e-2 2.739573836947e-3 3.481602278165e-2 4.701384116940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994639402717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780106057611e-1 5.188951405461e-1 4.447550082291e-1 7.589355949147e-1 4.448488414019e-1 5.082082784402e-1 1.732520926213e-1 5.062062406914e-1 4.762913974885e-2 3.220186742748e-2 1.781113630416e-3 3.270550091477e-2 4.720997838978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998605338428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824234634637e-1 5.163582946483e-1 4.499506621191e-1 7.596759466328e-1 4.461477198562e-1 4.985539921758e-1 1.764298717735e-1 5.057985552835e-1 4.648521546505e-2 3.237565801607e-2 2.690882750344e-3 3.367447696729e-2 4.804059927664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999362402434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824792231515e-1 5.157336815410e-1 4.544736591317e-1 7.557076449837e-1 4.443588977530e-1 4.949081955511e-1 1.794672878674e-1 5.069876939272e-1 4.724324958769e-2 3.241773546639e-2 3.436070944875e-3 3.503334889161e-2 4.711571363705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018618193573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946476591287e-1 5.082846093240e-1 4.815157558882e-1 7.495691399841e-1 4.470734214136e-1 4.643254983933e-1 1.911225258243e-1 5.199200337039e-1 4.532983684833e-2 2.505843764951e-2 6.920371172723e-3 3.636901987294e-2 4.848188436926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993142711092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809098041402e-1 5.178020615893e-1 4.400429740816e-1 7.512847717388e-1 4.485105205760e-1 5.050935007248e-1 1.783848344243e-1 5.062503771127e-1 4.618313658644e-2 3.287721192129e-2 2.838655023222e-3 3.413722442668e-2 4.882763874624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994767953508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790068365252e-1 5.183071500035e-1 4.462336787062e-1 7.585520640996e-1 4.406367087053e-1 5.073055883340e-1 1.734263321218e-1 5.091068534610e-1 4.790286411236e-2 3.240792322288e-2 1.952948387223e-3 3.297913336716e-2 4.694987246195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998193118844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807065567610e-1 5.165467623514e-1 4.526125509404e-1 7.593856288228e-1 4.458762705940e-1 5.003200266610e-1 1.769090495856e-1 5.022982573515e-1 4.781169882343e-2 3.222711886074e-2 2.790005319311e-3 3.437254436011e-2 4.633664841303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997539532541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807826341056e-1 5.171514009256e-1 4.446391278288e-1 7.583964753332e-1 4.439972684659e-1 5.051372813185e-1 1.763461462966e-1 5.084761948580e-1 4.727450181006e-2 3.199238703571e-2 2.762156342825e-3 3.321555337177e-2 4.736840484875e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991390201548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203783443098e0 4.067233537655e-1 1.167170450903e0 1.137402745382e0 1.871079697168e0 1.467176560639e-1 7.813088728728e-2 -6.785468286003e-2 5.308466624612e-3 1.695356128975e-2 1.266974357818e-2 9.696185608183e-3 3.608693638533e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995500394759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218920733240e0 3.982309590635e-1 1.694836432739e0 1.132168745983e0 1.360669533841e0 -1.553271057034e-2 7.258592557488e-2 8.655717486688e-2 3.923078983646e-3 1.119863431288e-2 1.250955330107e-2 1.472940381465e-2 4.702929609685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990001915260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213033433466e0 4.022772048624e-1 1.704268939413e0 1.126398207841e0 1.351512314945e0 -1.647382605050e-2 7.281854988997e-2 8.943470947291e-2 3.747833992651e-3 1.124087645840e-2 1.248166686315e-2 1.482973939296e-2 4.432264712175e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993106965844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207321285929e0 4.047975803903e-1 1.165888817577e0 1.142632326366e0 1.870429445945e0 1.444612936902e-1 7.713351272818e-2 -6.759415149765e-2 5.219729943275e-3 1.716216826240e-2 1.242935804437e-2 9.742538521149e-3 3.483059945051e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987127898274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211698975875e0 4.024162647180e-1 1.685353226127e0 1.138871186875e0 1.341514110547e0 -9.978135191549e-3 7.736834663830e-2 9.233817007598e-2 4.035202374132e-3 1.122172627749e-2 1.268033963217e-2 1.481321372098e-2 4.795270604777e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993579526803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216233990839e0 3.994877662874e-1 1.700110330069e0 1.126671175349e0 1.352634987159e0 -1.496836628997e-2 7.469844477315e-2 9.124379579554e-2 4.116087608953e-3 1.113813090664e-2 1.274962470448e-2 1.471993387619e-2 4.743625724864e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994814184110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226919109969e0 3.947113061292e-1 1.170817594800e0 1.139800088720e0 1.869480671692e0 1.397811709297e-1 7.447923172134e-2 -6.804914273302e-2 4.971331478434e-3 1.653154149627e-2 1.256039948535e-2 9.159187571908e-3 3.651692848873e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992391720660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216197730499e0 4.018798750004e-1 1.659379494915e0 1.127081203254e0 1.389627488981e0 -4.979600605053e-3 7.618644744737e-2 7.888169829235e-2 3.781579533962e-3 1.149031245725e-2 1.253862690798e-2 1.550734415104e-2 4.819519824784e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.958143512187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170918832791e0 4.253553832149e-1 1.136192066248e0 1.110946224587e0 1.845068739719e0 1.821690579697e-1 8.515605677676e-2 -4.856139776076e-2 5.229876505731e-3 1.730940193351e-2 1.478906557944e-2 9.476865794374e-3 4.093338828843e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984096937087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203648286934e0 4.083345864283e-1 1.660694371774e0 1.123833484799e0 1.373574217803e0 -2.382240761782e-3 8.125774259298e-2 8.631261107727e-2 3.986474172949e-3 1.160451584238e-2 1.255021152165e-2 1.569802607671e-2 4.984648827034e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978844179087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201965708050e0 4.092272440632e-1 1.677911567164e0 1.116882101998e0 1.368301803089e0 -6.626985582985e-3 7.755645013851e-2 8.628760633729e-2 3.708591026891e-3 1.148320495578e-2 1.252504981017e-2 1.520585856574e-2 4.415979471791e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974704049508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188377541017e0 4.156524416656e-1 1.698449922403e0 1.114179203797e0 1.331734176586e0 -8.236290891579e-3 8.072160065452e-2 1.050490878371e-1 4.117500157436e-3 1.140117283334e-2 1.323711939875e-2 1.515092917620e-2 4.869644874013e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972947404170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192738376423e0 4.143142676503e-1 1.682294628059e0 1.113493909076e0 1.347347511402e0 -6.331102813686e-3 7.940866797191e-2 1.013205245688e-1 4.035535804489e-3 1.151415629987e-2 1.299741325508e-2 1.515275133209e-2 4.660765141207e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967682696011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180445066934e0 4.203248199324e-1 1.676592362885e0 1.111227327795e0 1.343375211488e0 -7.962087553501e-4 8.110298221526e-2 1.062731199032e-1 4.109649143062e-3 1.148633133627e-2 1.362893786831e-2 1.507880323941e-2 4.834292025669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002160928862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235606168085e0 3.897930522230e-1 1.696897857318e0 1.146068698139e0 1.355126318833e0 -1.865245857633e-2 7.085947334772e-2 8.030494442235e-2 3.901847147761e-3 1.095977197460e-2 1.208506467668e-2 1.448255794267e-2 4.727633329121e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986677358646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214002872877e0 4.014402866989e-1 1.168729843731e0 1.127282613411e0 1.858238114496e0 1.515448745535e-1 7.724272508280e-2 -5.996452825592e-2 5.188344318239e-3 1.663532522264e-2 1.322561842062e-2 9.154069947126e-3 3.957198143946e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981498643241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203306978188e0 4.069936674482e-1 1.163462077794e0 1.131272231711e0 1.854049217529e0 1.570285830768e-1 7.673430339061e-2 -5.994671056841e-2 5.270480157388e-3 1.655252227975e-2 1.347982346729e-2 9.275730368557e-3 4.019738399445e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.974879575037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191727339583e0 4.139961546699e-1 1.676159757586e0 1.121968129247e0 1.345991755719e0 -2.426193128061e-3 7.744860770772e-2 1.013043735605e-1 4.145711609477e-3 1.146344579839e-2 1.343453414696e-2 1.492080193714e-2 4.745156600959e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.737943465715e-2" y3="-2.072059708187e-2" z3="5.415019360839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187106807609e0" y3="6.842827277749e-1" z3="-3.538590793515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158487089333e0" y3="2.125340420661e0" z3="-2.935709176153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.410920653833e-2" y3="2.882055046524e0" z3="6.303587790592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522953988746e0" y3="-7.345917220727e-3" z3="9.727524995557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275619243329e0" y3="6.800938467196e-1" z3="-1.943418552051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282451296633e0" y3="2.183445170669e0" z3="-1.186524974717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516871571992e0" y3="2.865905573796e0" z3="2.072515536052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958153134385e0" y3="1.446113921898e-2" z3="8.305349708579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717308723230e0" y3="7.200974577861e-1" z3="6.056689322066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691628213253e0" y3="2.141907356240e0" z3="8.197525509902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908213086972e0" y3="2.890873318015e0" z3="-1.371986318330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380196741213e0" y3="-1.654215658421e-2" z3="-9.874909300333e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185301311780e0" y3="6.889002592319e-1" z3="-6.727848911200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205879995993e0" y3="2.140640750086e0" z3="-2.993852001397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400934668035e0" y3="2.881147237109e0" z3="6.038451579632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881946085090e0" y3="-1.806802756729e-2" z3="1.118161437491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646498098834e0" y3="6.847721639206e-1" z3="-2.089098347074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655622780205e0" y3="2.190521399429e0" z3="-8.271861109231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866956288310e0" y3="2.859418623654e0" z3="3.407803807480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230194922694e1" y3="-9.545863319626e-3" z3="2.008842179915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106693872154e1" y3="7.026394245731e-1" z3="2.007392532093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106596364903e1" y3="2.141903201896e0" z3="3.184665994763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227272284961e1" y3="2.867694525407e0" z3="3.434773187789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471713167451e1" y3="1.160899052796e-2" z3="-1.811609995680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351415472199e1" y3="6.955709013736e-1" z3="9.599003127493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347589356625e1" y3="2.153922323549e0" z3="-7.266366736651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475094013481e1" y3="2.901595262508e0" z3="-8.894603579491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724223820857e1" y3="-2.772124436205e-2" z3="-2.731170398400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594366164175e1" y3="7.392441913350e-1" z3="-3.282416953282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599502839771e1" y3="2.161896399036e0" z3="-4.274191963455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719449147897e1" y3="2.827607346925e0" z3="4.404502762870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969689702128e1" y3="1.506294675459e-2" z3="5.942787919313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846575771687e1" y3="7.301605841424e-1" z3="-5.064491590130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340693939e1" y3="2.104229339628e0" z3="-3.971456043606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965288818442e1" y3="2.858822960152e0" z3="-2.194818323741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291730574670e-2" y3="4.243189719824e0" z3="2.851360168126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236122839159e0" y3="4.952697977783e0" z3="3.046913968771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231764676988e0" y3="6.380688211815e0" z3="4.154660834720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.807609064520e-3" y3="7.091573912988e0" z3="4.303949893764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494734712368e0" y3="4.274477462565e0" z3="3.721796884028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252170424109e0" y3="4.977504997509e0" z3="4.018267541418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234769870164e0" y3="6.373954264228e0" z3="4.305953794601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467605839851e0" y3="7.108343735376e0" z3="3.390601931259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937806705847e0" y3="4.289960431357e0" z3="2.481011351690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718031418948e0" y3="4.982431088332e0" z3="3.953984550101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725650036865e0" y3="6.402265448453e0" z3="3.133255475559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923007913662e0" y3="7.072947510153e0" z3="7.523755954349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388159374099e0" y3="4.248271004798e0" z3="2.532618227043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151448131403e0" y3="4.969799107482e0" z3="2.576966037864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162363751817e0" y3="6.388863220806e0" z3="1.684639972113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385724727477e0" y3="7.059635671869e0" z3="6.952229702470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846099549930e0" y3="4.262684526700e0" z3="4.865900946189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616906519730e0" y3="4.965297008407e0" z3="3.928605408784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608788170553e0" y3="6.370679801636e0" z3="2.675327501968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849869102767e0" y3="7.057569014559e0" z3="2.089906035291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229344478652e1" y3="4.261903640477e0" z3="4.735526144592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107192980707e1" y3="4.977274639672e0" z3="5.473032423196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105616030987e1" y3="6.394593654053e0" z3="4.128579211653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230294886807e1" y3="7.119711186581e0" z3="3.463105070817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475513778397e1" y3="4.307203901107e0" z3="2.824230115131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354083815117e1" y3="4.989316542660e0" z3="4.338564571528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353813753932e1" y3="6.400572012628e0" z3="4.488292849589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477075422748e1" y3="7.098830328259e0" z3="3.477073609897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721819389691e1" y3="4.261766572861e0" z3="1.269405816990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598706236023e1" y3="4.988004928830e0" z3="2.242246954903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597487787696e1" y3="6.389146632904e0" z3="2.299322620503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718285794790e1" y3="7.121165523174e0" z3="-1.039647420964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967330005292e1" y3="4.263825094154e0" z3="1.575424992690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843381771405e1" y3="4.933403503339e0" z3="1.621925443659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847706503147e1" y3="6.369070963177e0" z3="-5.939994686029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584171264e1" y3="7.099988276152e0" z3="2.698309645568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.344390575368e-2" y3="8.487099787630e0" z3="2.815302101551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230426494741e0" y3="9.217351413299e0" z3="2.801986442041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231727865757e0" y3="1.065366688054e1" z3="2.238390913023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.066212696483e-2" y3="1.137773181662e1" z3="8.924065084616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443469000206e0" y3="8.474175468140e0" z3="1.700144417014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201336118471e0" y3="9.174064425241e0" z3="-4.794315466685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226771622258e0" y3="1.065555683420e1" z3="-1.678084783784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490493009513e0" y3="1.136105851109e1" z3="9.691654800132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894462046647e0" y3="8.473067651867e0" z3="-3.373421925015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634416126396e0" y3="9.221676678531e0" z3="-2.006535272832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686292874597e0" y3="1.065892527805e1" z3="8.035953005529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912898710259e0" y3="1.134138648337e1" z3="2.248402949362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412255631197e0" y3="8.489150387019e0" z3="-2.317517423580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151080938553e0" y3="9.252644302347e0" z3="-3.492281082526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150341453790e0" y3="1.065381302936e1" z3="8.778358820672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362871829911e0" y3="1.132087994073e1" z3="2.503064023770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835830361838e0" y3="8.467802713449e0" z3="-1.796661802740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621701711497e0" y3="9.229781066353e0" z3="5.404317166446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612970756302e0" y3="1.059738651236e1" z3="1.864187461585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857364188102e0" y3="1.131730401679e1" z3="2.313888479311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232144362138e1" y3="8.461079631355e0" z3="2.652466018154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111028758485e1" y3="9.213274302450e0" z3="-2.854929369083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108202117537e1" y3="1.064932784655e1" z3="3.535122365563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228606661417e1" y3="1.134744055805e1" z3="1.098093659265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479478722543e1" y3="8.500143732907e0" z3="1.221685662736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356210537752e1" y3="9.141167294514e0" z3="-2.288142811067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353854800969e1" y3="1.069168190811e1" z3="-2.354913290567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477680423100e1" y3="1.137889068597e1" z3="4.850813313351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721556797512e1" y3="8.552348253128e0" z3="1.457325060592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598778681524e1" y3="9.236508767121e0" z3="1.081920129584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598878607220e1" y3="1.066478761950e1" z3="5.214809981998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722707524897e1" y3="1.133675578149e1" z3="1.148606309186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966043968277e1" y3="8.504679562485e0" z3="2.791778925718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842818715325e1" y3="9.226784514648e0" z3="2.325185031483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843038073906e1" y3="1.065083081969e1" z3="2.484776565281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967007783460e1" y3="1.136110884478e1" z3="2.618280270578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.436450285423e-3" y3="1.275863505323e1" z3="3.901974672413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205362632296e0" y3="1.349769429985e1" z3="1.559951248493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222139049635e0" y3="1.490162567184e1" z3="4.171439467132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.068600110342e-2" y3="1.562427467998e1" z3="-3.417176045856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494525878960e0" y3="1.275492722930e1" z3="1.635802998447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263072064839e0" y3="1.344243777561e1" z3="-2.136009169452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284952081286e0" y3="1.491079784232e1" z3="-3.405409644308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497169120131e0" y3="1.562480949732e1" z3="6.378438886429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915450609966e0" y3="1.275688662228e1" z3="3.699542958249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692013666707e0" y3="1.346893790941e1" z3="2.862249577471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687692585002e0" y3="1.490468662661e1" z3="2.516138538290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920081019836e0" y3="1.560194937311e1" z3="3.171936167493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376082007424e0" y3="1.274468121163e1" z3="3.864860743301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152299912825e0" y3="1.346083897267e1" z3="4.109859724885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156989796314e0" y3="1.487722221604e1" z3="3.510520207442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381162909678e0" y3="1.554978763324e1" z3="1.978412393711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848040849608e0" y3="1.272874614413e1" z3="3.067854766422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601926270115e0" y3="1.344914964490e1" z3="3.299087805718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584219670612e0" y3="1.484781424622e1" z3="1.939879444142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809098871929e0" y3="1.556682836687e1" z3="-1.862484489752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229400789827e1" y3="1.274153987866e1" z3="3.115791170689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106640557696e1" y3="1.341891821282e1" z3="2.810100795093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109254967635e1" y3="1.482473616557e1" z3="-9.328167542547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233305812346e1" y3="1.556344935174e1" z3="3.904163897745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473058680349e1" y3="1.277786510154e1" z3="2.007904492399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352746454343e1" y3="1.346788434814e1" z3="2.896341267971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352175577354e1" y3="1.490130704399e1" z3="2.203454599498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476983914901e1" y3="1.562970326156e1" z3="2.721846318360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725493158703e1" y3="1.277590447092e1" z3="-8.728311242312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596504679690e1" y3="1.352079747441e1" z3="-2.504618942165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599317617250e1" y3="1.494245685357e1" z3="2.858547179367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721589959610e1" y3="1.562018346055e1" z3="3.188695605650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968033979866e1" y3="1.278771522203e1" z3="2.564936872439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847740425568e1" y3="1.350661896017e1" z3="2.087799060195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846081274689e1" y3="1.490416116887e1" z3="2.628853732058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969001471161e1" y3="1.561050874514e1" z3="2.010640777201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.127728713296e-3" y3="1.709522071611e1" z3="-1.680427428819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228088982930e0" y3="1.776435756872e1" z3="2.153546482324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210795878033e0" y3="1.917176590967e1" z3="2.737346540721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.759223933786e-2" y3="1.986594982965e1" z3="2.067764103240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481369287031e0" y3="1.702802070436e1" z3="1.657118186969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274104357451e0" y3="1.776825041106e1" z3="9.484663308632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269674426524e0" y3="1.914889549425e1" z3="2.052082313333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509958690379e0" y3="1.986082251550e1" z3="2.271807406805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909550280686e0" y3="1.700170977684e1" z3="2.517062963778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712009088069e0" y3="1.772802214764e1" z3="2.793669302253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724240743463e0" y3="1.915404755898e1" z3="2.519899094980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953057104632e0" y3="1.987124492736e1" z3="1.883439960547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399236783035e0" y3="1.697319205358e1" z3="-1.585486457805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125020446985e0" y3="1.772733790068e1" z3="-8.013249553924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168159770046e0" y3="1.916896565193e1" z3="1.312527672481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386447820648e0" y3="1.984745979648e1" z3="1.002099045761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847874429178e0" y3="1.702815235081e1" z3="-1.734414782834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640092570400e0" y3="1.772949664414e1" z3="2.842753533582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630559388491e0" y3="1.912658933581e1" z3="9.101155194709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859764850430e0" y3="1.983113414711e1" z3="1.393948562502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230085758508e1" y3="1.698352225159e1" z3="-2.871676728207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105853501467e1" y3="1.771777563712e1" z3="-4.055660470482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108070681463e1" y3="1.911943389040e1" z3="9.482369009976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231293279225e1" y3="1.984674332345e1" z3="1.152185263639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478770853674e1" y3="1.702479650294e1" z3="1.893815873534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358047700318e1" y3="1.773887902123e1" z3="-1.989656851158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354200494796e1" y3="1.917594685874e1" z3="3.324348647078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475322716184e1" y3="1.987191700968e1" z3="4.262650600076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722472419802e1" y3="1.703501734064e1" z3="3.596738635755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599572377067e1" y3="1.773682929665e1" z3="2.762451959956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600235084643e1" y3="1.915525606734e1" z3="1.180795250671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721314858212e1" y3="1.983106799812e1" z3="8.822606682186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968729371039e1" y3="1.704548573782e1" z3="2.625826031525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845303736472e1" y3="1.774595358789e1" z3="3.469846188429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844697420801e1" y3="1.915628946930e1" z3="2.612079434463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967540900239e1" y3="1.987644338528e1" z3="2.236452009791e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.108625932767e-1" y3="1.648079007120e1" z3="-1.501577035084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674549375108e0" y3="1.730563381933e1" z3="-1.378539602344e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302093116915e1" y3="1.734358579038e1" z3="-1.500380832242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401958739392e0" y3="1.408818185900e1" z3="-1.530590810768e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043401216115e1" y3="1.508195162819e1" z3="-1.398043181918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659084844247e1" y3="1.321007432466e1" z3="-1.311322811641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.196083042060e0" y3="9.852495046948e0" z3="-1.374762722184e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883506962868e0" y3="8.917939125362e0" z3="-1.550029227672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354879851479e1" y3="9.919190297921e0" z3="-1.452160508552e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111180963378e0" y3="8.792026017200e0" z3="-1.519875557083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042867887607e1" y3="8.785916306124e0" z3="-1.493821519183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786114200237e1" y3="6.733059112371e0" z3="-1.329995114102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.809892079219e0" y3="2.578042881299e0" z3="-1.505364435940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490264738595e0" y3="2.620849236728e0" z3="-1.454063718785e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401234034770e1" y3="2.626901464859e0" z3="-1.346117011330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305198381201e0" y3="1.471166691091e0" z3="-1.408862287115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.738039985474e0" y3="1.511448760111e0" z3="-1.390773929887e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660054219651e1" y3="2.873549288418e-1" z3="-1.540619951637e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0174,-.0207,.0542;-1.1871,.6843,-.0354;-1.1585,2.1253,-.2936;.0341,2.8821,.063;2.523,-.0073,.0973;1.2756,.6801,-.1943;1.2825,2.1834,-.1187;2.5169,2.8659,.2073;4.9582,.0145,.0831;3.7173,.7201,.0606;3.6916,2.1419,.082;4.9082,2.8909,-.1372;7.3802,-.0165,-.0099;6.1853,.6889,-.0673;6.2059,2.1406,-.2994;7.4009,2.8811,.0604;9.8819,-.0181,.1118;8.6465,.6848,-.2089;8.6556,2.1905,-.0827;9.867,2.8594,.3408;12.3019,-.0095,.2009;11.0669,.7026,.2007;11.066,2.1419,.3185;12.2727,2.8677,.3435;14.7171,.0116,-.0181;13.5142,.6956,.096;13.4759,2.1539,-.0727;14.7509,2.9016,-.0889;17.2422,-.0277,-.2731;15.9437,.7392,-.3282;15.995,2.1619,-.0427;17.1945,2.8276,.044;19.6969,.0151,.0594;18.4658,.7302,-.0506;18.4234,2.1042,-.0397;19.6529,2.8588,-.2195;.0129,4.2432,.2851;-1.2361,4.9527,.3047;-1.2318,6.3807,.4155;-.0068,7.0916,.4304;2.4947,4.2745,.3722;1.2522,4.9775,.4018;1.2348,6.374,.4306;2.4676,7.1083,.3391;4.9378,4.29,.2481;3.718,4.9824,.3954;3.7257,6.4023,.3133;4.923,7.0729,.0752;7.3882,4.2483,.2533;6.1514,4.9698,.2577;6.1624,6.3889,.1685;7.3857,7.0596,.0695;9.8461,4.2627,.4866;8.6169,4.9653,.3929;8.6088,6.3707,.2675;9.8499,7.0576,.209;12.2934,4.2619,.4736;11.0719,4.9773,.5473;11.0562,6.3946,.4129;12.3029,7.1197,.3463;14.7551,4.3072,.2824;13.5408,4.9893,.4339;13.5381,6.4006,.4488;14.7708,7.0988,.3477;17.2182,4.2618,.1269;15.9871,4.988,.2242;15.9749,6.3891,.2299;17.1829,7.1212,-.104;19.6733,4.2638,.1575;18.4338,4.9334,.1622;18.4771,6.3691,-.0594;19.6858,7.1,.2698;-.0334,8.4871,.2815;-1.2304,9.2174,.2802;-1.2317,10.6537,.2238;-.0207,11.3777,.0892;2.4435,8.4742,.17;1.2013,9.1741,-.0479;1.2268,10.6556,-.1678;2.4905,11.3611,.0969;4.8945,8.4731,-.3373;3.6344,9.2217,-.2007;3.6863,10.6589,.0804;4.9129,11.3414,.2248;7.4123,8.4892,-.2318;6.1511,9.2526,-.3492;6.1503,10.6538,.0878;7.3629,11.3209,.2503;9.8358,8.4678,-.1797;8.6217,9.2298,.054;8.613,10.5974,.1864;9.8574,11.3173,.2314;12.3214,8.4611,.0265;11.1103,9.2133,-.2855;11.082,10.6493,.0354;12.2861,11.3474,.1098;14.7948,8.5001,.1222;13.5621,9.1412,-.2288;13.5385,10.6917,-.2355;14.7768,11.3789,.0485;17.2156,8.5523,.1457;15.9878,9.2365,.1082;15.9888,10.6648,.0521;17.2271,11.3368,.1149;19.6604,8.5047,.2792;18.4282,9.2268,.2325;18.4304,10.6508,.2485;19.6701,11.3611,.2618;-.0054,12.7586,.039;-1.2054,13.4977,.156;-1.2221,14.9016,.0417;-.0107,15.6243,-.3417;2.4945,12.7549,.1636;1.2631,13.4424,-.2136;1.285,14.9108,-.3405;2.4972,15.6248,.0638;4.9155,12.7569,.37;3.692,13.4689,.2862;3.6877,14.9047,.2516;4.9201,15.6019,.3172;7.3761,12.7447,.3865;6.1523,13.4608,.411;6.157,14.8772,.3511;7.3812,15.5498,.1978;9.848,12.7287,.3068;8.6019,13.4491,.3299;8.5842,14.8478,.194;9.8091,15.5668,-.1862;12.294,12.7415,.3116;11.0664,13.4189,.281;11.0925,14.8247,-.0933;12.3331,15.5634,.039;14.7306,12.7779,.2008;13.5275,13.4679,.2896;13.5218,14.9013,.2203;14.7698,15.6297,.2722;17.2549,12.7759,-.0873;15.965,13.5208,-.025;15.9932,14.9425,.2859;17.2159,15.6202,.3189;19.6803,12.7877,.2565;18.4774,13.5066,.2088;18.4608,14.9042,.2629;19.69,15.6105,.2011;.0071,17.0952,-.168;-1.2281,17.7644,.2154;-1.2108,19.1718,.2737;.0276,19.8659,.2068;2.4814,17.028,.1657;1.2741,17.7683,.0948;1.2697,19.1489,.2052;2.51,19.8608,.2272;4.9096,17.0017,.2517;3.712,17.728,.2794;3.7242,19.154,.252;4.9531,19.8712,.1883;7.3992,16.9732,-.1585;6.125,17.7273,-.0801;6.1682,19.169,.1313;7.3864,19.8475,.1002;9.8479,17.0282,-.0173;8.6401,17.7295,.0284;8.6306,19.1266,.091;9.8598,19.8311,.1394;12.3009,16.9835,-.2872;11.0585,17.7178,-.0406;11.0807,19.1194,.0948;12.3129,19.8467,.1152;14.7877,17.0248,.1894;13.5805,17.7389,-.199;13.542,19.1759,.0332;14.7532,19.8719,.0426;17.2247,17.035,.3597;15.9957,17.7368,.2762;16.0024,19.1553,.1181;17.2131,19.8311,.0882;19.6873,17.0455,.2626;18.453,17.746,.347;18.447,19.1563,.2612;19.6754,19.8764,.2236;-.1109,16.4808,-1.5016;6.6745,17.3056,-1.3785;13.0209,17.3436,-1.5004;1.402,14.0882,-1.5306;10.434,15.082,-1.398;16.5908,13.2101,-1.3113;1.1961,9.8525,-1.3748;6.8835,8.9179,-1.55;13.5488,9.9192,-1.4522;4.1112,8.792,-1.5199;10.4287,8.7859,-1.4938;17.8611,6.7331,-1.33;-1.8099,2.578,-1.5054;5.4903,2.6208,-1.4541;14.0123,2.6269,-1.3461;1.3052,1.4712,-1.4089;8.738,1.5114,-1.3908;16.6005,.2874,-1.5406;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="122">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.737943465715e-2" y3="-2.072059708187e-2" z3="5.415019360839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187106807609e0" y3="6.842827277749e-1" z3="-3.538590793515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.158487089333e0" y3="2.125340420661e0" z3="-2.935709176153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.410920653833e-2" y3="2.882055046524e0" z3="6.303587790592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522953988746e0" y3="-7.345917220727e-3" z3="9.727524995557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275619243329e0" y3="6.800938467196e-1" z3="-1.943418552051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282451296633e0" y3="2.183445170669e0" z3="-1.186524974717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516871571992e0" y3="2.865905573796e0" z3="2.072515536052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.958153134385e0" y3="1.446113921898e-2" z3="8.305349708579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717308723230e0" y3="7.200974577861e-1" z3="6.056689322066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691628213253e0" y3="2.141907356240e0" z3="8.197525509902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908213086972e0" y3="2.890873318015e0" z3="-1.371986318330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380196741213e0" y3="-1.654215658421e-2" z3="-9.874909300333e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185301311780e0" y3="6.889002592319e-1" z3="-6.727848911200e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.205879995993e0" y3="2.140640750086e0" z3="-2.993852001397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400934668035e0" y3="2.881147237109e0" z3="6.038451579632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881946085090e0" y3="-1.806802756729e-2" z3="1.118161437491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.646498098834e0" y3="6.847721639206e-1" z3="-2.089098347074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655622780205e0" y3="2.190521399429e0" z3="-8.271861109231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866956288310e0" y3="2.859418623654e0" z3="3.407803807480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230194922694e1" y3="-9.545863319626e-3" z3="2.008842179915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106693872154e1" y3="7.026394245731e-1" z3="2.007392532093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106596364903e1" y3="2.141903201896e0" z3="3.184665994763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227272284961e1" y3="2.867694525407e0" z3="3.434773187789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471713167451e1" y3="1.160899052796e-2" z3="-1.811609995680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351415472199e1" y3="6.955709013736e-1" z3="9.599003127493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347589356625e1" y3="2.153922323549e0" z3="-7.266366736651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475094013481e1" y3="2.901595262508e0" z3="-8.894603579491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724223820857e1" y3="-2.772124436205e-2" z3="-2.731170398400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594366164175e1" y3="7.392441913350e-1" z3="-3.282416953282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599502839771e1" y3="2.161896399036e0" z3="-4.274191963455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719449147897e1" y3="2.827607346925e0" z3="4.404502762870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969689702128e1" y3="1.506294675459e-2" z3="5.942787919313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846575771687e1" y3="7.301605841424e-1" z3="-5.064491590130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340693939e1" y3="2.104229339628e0" z3="-3.971456043606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965288818442e1" y3="2.858822960152e0" z3="-2.194818323741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.291730574670e-2" y3="4.243189719824e0" z3="2.851360168126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236122839159e0" y3="4.952697977783e0" z3="3.046913968771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231764676988e0" y3="6.380688211815e0" z3="4.154660834720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.807609064520e-3" y3="7.091573912988e0" z3="4.303949893764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494734712368e0" y3="4.274477462565e0" z3="3.721796884028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252170424109e0" y3="4.977504997509e0" z3="4.018267541418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.234769870164e0" y3="6.373954264228e0" z3="4.305953794601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.467605839851e0" y3="7.108343735376e0" z3="3.390601931259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937806705847e0" y3="4.289960431357e0" z3="2.481011351690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718031418948e0" y3="4.982431088332e0" z3="3.953984550101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.725650036865e0" y3="6.402265448453e0" z3="3.133255475559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.923007913662e0" y3="7.072947510153e0" z3="7.523755954349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388159374099e0" y3="4.248271004798e0" z3="2.532618227043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151448131403e0" y3="4.969799107482e0" z3="2.576966037864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162363751817e0" y3="6.388863220806e0" z3="1.684639972113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385724727477e0" y3="7.059635671869e0" z3="6.952229702470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846099549930e0" y3="4.262684526700e0" z3="4.865900946189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.616906519730e0" y3="4.965297008407e0" z3="3.928605408784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608788170553e0" y3="6.370679801636e0" z3="2.675327501968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849869102767e0" y3="7.057569014559e0" z3="2.089906035291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229344478652e1" y3="4.261903640477e0" z3="4.735526144592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107192980707e1" y3="4.977274639672e0" z3="5.473032423196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105616030987e1" y3="6.394593654053e0" z3="4.128579211653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230294886807e1" y3="7.119711186581e0" z3="3.463105070817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475513778397e1" y3="4.307203901107e0" z3="2.824230115131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354083815117e1" y3="4.989316542660e0" z3="4.338564571528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353813753932e1" y3="6.400572012628e0" z3="4.488292849589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477075422748e1" y3="7.098830328259e0" z3="3.477073609897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721819389691e1" y3="4.261766572861e0" z3="1.269405816990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598706236023e1" y3="4.988004928830e0" z3="2.242246954903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597487787696e1" y3="6.389146632904e0" z3="2.299322620503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718285794790e1" y3="7.121165523174e0" z3="-1.039647420964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967330005292e1" y3="4.263825094154e0" z3="1.575424992690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843381771405e1" y3="4.933403503339e0" z3="1.621925443659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847706503147e1" y3="6.369070963177e0" z3="-5.939994686029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584171264e1" y3="7.099988276152e0" z3="2.698309645568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.344390575368e-2" y3="8.487099787630e0" z3="2.815302101551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230426494741e0" y3="9.217351413299e0" z3="2.801986442041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231727865757e0" y3="1.065366688054e1" z3="2.238390913023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.066212696483e-2" y3="1.137773181662e1" z3="8.924065084616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.443469000206e0" y3="8.474175468140e0" z3="1.700144417014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201336118471e0" y3="9.174064425241e0" z3="-4.794315466685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.226771622258e0" y3="1.065555683420e1" z3="-1.678084783784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490493009513e0" y3="1.136105851109e1" z3="9.691654800132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894462046647e0" y3="8.473067651867e0" z3="-3.373421925015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.634416126396e0" y3="9.221676678531e0" z3="-2.006535272832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686292874597e0" y3="1.065892527805e1" z3="8.035953005529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912898710259e0" y3="1.134138648337e1" z3="2.248402949362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412255631197e0" y3="8.489150387019e0" z3="-2.317517423580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151080938553e0" y3="9.252644302347e0" z3="-3.492281082526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150341453790e0" y3="1.065381302936e1" z3="8.778358820672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362871829911e0" y3="1.132087994073e1" z3="2.503064023770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835830361838e0" y3="8.467802713449e0" z3="-1.796661802740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621701711497e0" y3="9.229781066353e0" z3="5.404317166446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612970756302e0" y3="1.059738651236e1" z3="1.864187461585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857364188102e0" y3="1.131730401679e1" z3="2.313888479311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232144362138e1" y3="8.461079631355e0" z3="2.652466018154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111028758485e1" y3="9.213274302450e0" z3="-2.854929369083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108202117537e1" y3="1.064932784655e1" z3="3.535122365563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228606661417e1" y3="1.134744055805e1" z3="1.098093659265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479478722543e1" y3="8.500143732907e0" z3="1.221685662736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356210537752e1" y3="9.141167294514e0" z3="-2.288142811067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353854800969e1" y3="1.069168190811e1" z3="-2.354913290567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477680423100e1" y3="1.137889068597e1" z3="4.850813313351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721556797512e1" y3="8.552348253128e0" z3="1.457325060592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598778681524e1" y3="9.236508767121e0" z3="1.081920129584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598878607220e1" y3="1.066478761950e1" z3="5.214809981998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722707524897e1" y3="1.133675578149e1" z3="1.148606309186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966043968277e1" y3="8.504679562485e0" z3="2.791778925718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842818715325e1" y3="9.226784514648e0" z3="2.325185031483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843038073906e1" y3="1.065083081969e1" z3="2.484776565281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967007783460e1" y3="1.136110884478e1" z3="2.618280270578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.436450285423e-3" y3="1.275863505323e1" z3="3.901974672413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205362632296e0" y3="1.349769429985e1" z3="1.559951248493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222139049635e0" y3="1.490162567184e1" z3="4.171439467132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.068600110342e-2" y3="1.562427467998e1" z3="-3.417176045856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494525878960e0" y3="1.275492722930e1" z3="1.635802998447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263072064839e0" y3="1.344243777561e1" z3="-2.136009169452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284952081286e0" y3="1.491079784232e1" z3="-3.405409644308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497169120131e0" y3="1.562480949732e1" z3="6.378438886429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915450609966e0" y3="1.275688662228e1" z3="3.699542958249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692013666707e0" y3="1.346893790941e1" z3="2.862249577471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687692585002e0" y3="1.490468662661e1" z3="2.516138538290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.920081019836e0" y3="1.560194937311e1" z3="3.171936167493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376082007424e0" y3="1.274468121163e1" z3="3.864860743301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152299912825e0" y3="1.346083897267e1" z3="4.109859724885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156989796314e0" y3="1.487722221604e1" z3="3.510520207442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381162909678e0" y3="1.554978763324e1" z3="1.978412393711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848040849608e0" y3="1.272874614413e1" z3="3.067854766422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601926270115e0" y3="1.344914964490e1" z3="3.299087805718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584219670612e0" y3="1.484781424622e1" z3="1.939879444142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809098871929e0" y3="1.556682836687e1" z3="-1.862484489752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229400789827e1" y3="1.274153987866e1" z3="3.115791170689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106640557696e1" y3="1.341891821282e1" z3="2.810100795093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109254967635e1" y3="1.482473616557e1" z3="-9.328167542547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233305812346e1" y3="1.556344935174e1" z3="3.904163897745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473058680349e1" y3="1.277786510154e1" z3="2.007904492399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352746454343e1" y3="1.346788434814e1" z3="2.896341267971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352175577354e1" y3="1.490130704399e1" z3="2.203454599498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476983914901e1" y3="1.562970326156e1" z3="2.721846318360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725493158703e1" y3="1.277590447092e1" z3="-8.728311242312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596504679690e1" y3="1.352079747441e1" z3="-2.504618942165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599317617250e1" y3="1.494245685357e1" z3="2.858547179367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721589959610e1" y3="1.562018346055e1" z3="3.188695605650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968033979866e1" y3="1.278771522203e1" z3="2.564936872439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847740425568e1" y3="1.350661896017e1" z3="2.087799060195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846081274689e1" y3="1.490416116887e1" z3="2.628853732058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969001471161e1" y3="1.561050874514e1" z3="2.010640777201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.127728713296e-3" y3="1.709522071611e1" z3="-1.680427428819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228088982930e0" y3="1.776435756872e1" z3="2.153546482324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.210795878033e0" y3="1.917176590967e1" z3="2.737346540721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.759223933786e-2" y3="1.986594982965e1" z3="2.067764103240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481369287031e0" y3="1.702802070436e1" z3="1.657118186969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274104357451e0" y3="1.776825041106e1" z3="9.484663308632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269674426524e0" y3="1.914889549425e1" z3="2.052082313333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509958690379e0" y3="1.986082251550e1" z3="2.271807406805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909550280686e0" y3="1.700170977684e1" z3="2.517062963778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712009088069e0" y3="1.772802214764e1" z3="2.793669302253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724240743463e0" y3="1.915404755898e1" z3="2.519899094980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953057104632e0" y3="1.987124492736e1" z3="1.883439960547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399236783035e0" y3="1.697319205358e1" z3="-1.585486457805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125020446985e0" y3="1.772733790068e1" z3="-8.013249553924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168159770046e0" y3="1.916896565193e1" z3="1.312527672481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386447820648e0" y3="1.984745979648e1" z3="1.002099045761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847874429178e0" y3="1.702815235081e1" z3="-1.734414782834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640092570400e0" y3="1.772949664414e1" z3="2.842753533582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630559388491e0" y3="1.912658933581e1" z3="9.101155194709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859764850430e0" y3="1.983113414711e1" z3="1.393948562502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230085758508e1" y3="1.698352225159e1" z3="-2.871676728207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105853501467e1" y3="1.771777563712e1" z3="-4.055660470482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108070681463e1" y3="1.911943389040e1" z3="9.482369009976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231293279225e1" y3="1.984674332345e1" z3="1.152185263639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478770853674e1" y3="1.702479650294e1" z3="1.893815873534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358047700318e1" y3="1.773887902123e1" z3="-1.989656851158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354200494796e1" y3="1.917594685874e1" z3="3.324348647078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475322716184e1" y3="1.987191700968e1" z3="4.262650600076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722472419802e1" y3="1.703501734064e1" z3="3.596738635755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599572377067e1" y3="1.773682929665e1" z3="2.762451959956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600235084643e1" y3="1.915525606734e1" z3="1.180795250671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721314858212e1" y3="1.983106799812e1" z3="8.822606682186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968729371039e1" y3="1.704548573782e1" z3="2.625826031525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845303736472e1" y3="1.774595358789e1" z3="3.469846188429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844697420801e1" y3="1.915628946930e1" z3="2.612079434463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967540900239e1" y3="1.987644338528e1" z3="2.236452009791e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.108625932767e-1" y3="1.648079007120e1" z3="-1.501577035084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674549375108e0" y3="1.730563381933e1" z3="-1.378539602344e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302093116915e1" y3="1.734358579038e1" z3="-1.500380832242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401958739392e0" y3="1.408818185900e1" z3="-1.530590810768e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043401216115e1" y3="1.508195162819e1" z3="-1.398043181918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659084844247e1" y3="1.321007432466e1" z3="-1.311322811641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.196083042060e0" y3="9.852495046948e0" z3="-1.374762722184e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883506962868e0" y3="8.917939125362e0" z3="-1.550029227672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354879851479e1" y3="9.919190297921e0" z3="-1.452160508552e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111180963378e0" y3="8.792026017200e0" z3="-1.519875557083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042867887607e1" y3="8.785916306124e0" z3="-1.493821519183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786114200237e1" y3="6.733059112371e0" z3="-1.329995114102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.809892079219e0" y3="2.578042881299e0" z3="-1.505364435940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490264738595e0" y3="2.620849236728e0" z3="-1.454063718785e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.401234034770e1" y3="2.626901464859e0" z3="-1.346117011330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305198381201e0" y3="1.471166691091e0" z3="-1.408862287115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.738039985474e0" y3="1.511448760111e0" z3="-1.390773929887e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660054219651e1" y3="2.873549288418e-1" z3="-1.540619951637e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0174,-.0207,.0542;-1.1871,.6843,-.0354;-1.1585,2.1253,-.2936;.0341,2.8821,.063;2.523,-.0073,.0973;1.2756,.6801,-.1943;1.2825,2.1834,-.1187;2.5169,2.8659,.2073;4.9582,.0145,.0831;3.7173,.7201,.0606;3.6916,2.1419,.082;4.9082,2.8909,-.1372;7.3802,-.0165,-.0099;6.1853,.6889,-.0673;6.2059,2.1406,-.2994;7.4009,2.8811,.0604;9.8819,-.0181,.1118;8.6465,.6848,-.2089;8.6556,2.1905,-.0827;9.867,2.8594,.3408;12.3019,-.0095,.2009;11.0669,.7026,.2007;11.066,2.1419,.3185;12.2727,2.8677,.3435;14.7171,.0116,-.0181;13.5142,.6956,.096;13.4759,2.1539,-.0727;14.7509,2.9016,-.0889;17.2422,-.0277,-.2731;15.9437,.7392,-.3282;15.995,2.1619,-.0427;17.1945,2.8276,.044;19.6969,.0151,.0594;18.4658,.7302,-.0506;18.4234,2.1042,-.0397;19.6529,2.8588,-.2195;.0129,4.2432,.2851;-1.2361,4.9527,.3047;-1.2318,6.3807,.4155;-.0068,7.0916,.4304;2.4947,4.2745,.3722;1.2522,4.9775,.4018;1.2348,6.374,.4306;2.4676,7.1083,.3391;4.9378,4.29,.2481;3.718,4.9824,.3954;3.7257,6.4023,.3133;4.923,7.0729,.0752;7.3882,4.2483,.2533;6.1514,4.9698,.2577;6.1624,6.3889,.1685;7.3857,7.0596,.0695;9.8461,4.2627,.4866;8.6169,4.9653,.3929;8.6088,6.3707,.2675;9.8499,7.0576,.209;12.2934,4.2619,.4736;11.0719,4.9773,.5473;11.0562,6.3946,.4129;12.3029,7.1197,.3463;14.7551,4.3072,.2824;13.5408,4.9893,.4339;13.5381,6.4006,.4488;14.7708,7.0988,.3477;17.2182,4.2618,.1269;15.9871,4.988,.2242;15.9749,6.3891,.2299;17.1829,7.1212,-.104;19.6733,4.2638,.1575;18.4338,4.9334,.1622;18.4771,6.3691,-.0594;19.6858,7.1,.2698;-.0334,8.4871,.2815;-1.2304,9.2174,.2802;-1.2317,10.6537,.2238;-.0207,11.3777,.0892;2.4435,8.4742,.17;1.2013,9.1741,-.0479;1.2268,10.6556,-.1678;2.4905,11.3611,.0969;4.8945,8.4731,-.3373;3.6344,9.2217,-.2007;3.6863,10.6589,.0804;4.9129,11.3414,.2248;7.4123,8.4892,-.2318;6.1511,9.2526,-.3492;6.1503,10.6538,.0878;7.3629,11.3209,.2503;9.8358,8.4678,-.1797;8.6217,9.2298,.054;8.613,10.5974,.1864;9.8574,11.3173,.2314;12.3214,8.4611,.0265;11.1103,9.2133,-.2855;11.082,10.6493,.0354;12.2861,11.3474,.1098;14.7948,8.5001,.1222;13.5621,9.1412,-.2288;13.5385,10.6917,-.2355;14.7768,11.3789,.0485;17.2156,8.5523,.1457;15.9878,9.2365,.1082;15.9888,10.6648,.0521;17.2271,11.3368,.1149;19.6604,8.5047,.2792;18.4282,9.2268,.2325;18.4304,10.6508,.2485;19.6701,11.3611,.2618;-.0054,12.7586,.039;-1.2054,13.4977,.156;-1.2221,14.9016,.0417;-.0107,15.6243,-.3417;2.4945,12.7549,.1636;1.2631,13.4424,-.2136;1.285,14.9108,-.3405;2.4972,15.6248,.0638;4.9155,12.7569,.37;3.692,13.4689,.2862;3.6877,14.9047,.2516;4.9201,15.6019,.3172;7.3761,12.7447,.3865;6.1523,13.4608,.411;6.157,14.8772,.3511;7.3812,15.5498,.1978;9.848,12.7287,.3068;8.6019,13.4491,.3299;8.5842,14.8478,.194;9.8091,15.5668,-.1862;12.294,12.7415,.3116;11.0664,13.4189,.281;11.0925,14.8247,-.0933;12.3331,15.5634,.039;14.7306,12.7779,.2008;13.5275,13.4679,.2896;13.5218,14.9013,.2203;14.7698,15.6297,.2722;17.2549,12.7759,-.0873;15.965,13.5208,-.025;15.9932,14.9425,.2859;17.2159,15.6202,.3189;19.6803,12.7877,.2565;18.4774,13.5066,.2088;18.4608,14.9042,.2629;19.69,15.6105,.2011;.0071,17.0952,-.168;-1.2281,17.7644,.2154;-1.2108,19.1718,.2737;.0276,19.8659,.2068;2.4814,17.028,.1657;1.2741,17.7683,.0948;1.2697,19.1489,.2052;2.51,19.8608,.2272;4.9096,17.0017,.2517;3.712,17.728,.2794;3.7242,19.154,.252;4.9531,19.8712,.1883;7.3992,16.9732,-.1585;6.125,17.7273,-.0801;6.1682,19.169,.1313;7.3864,19.8475,.1002;9.8479,17.0282,-.0173;8.6401,17.7295,.0284;8.6306,19.1266,.091;9.8598,19.8311,.1394;12.3009,16.9835,-.2872;11.0585,17.7178,-.0406;11.0807,19.1194,.0948;12.3129,19.8467,.1152;14.7877,17.0248,.1894;13.5805,17.7389,-.199;13.542,19.1759,.0332;14.7532,19.8719,.0426;17.2247,17.035,.3597;15.9957,17.7368,.2762;16.0024,19.1553,.1181;17.2131,19.8311,.0882;19.6873,17.0455,.2626;18.453,17.746,.347;18.447,19.1563,.2612;19.6754,19.8764,.2236;-.1109,16.4808,-1.5016;6.6745,17.3056,-1.3785;13.0209,17.3436,-1.5004;1.402,14.0882,-1.5306;10.434,15.082,-1.398;16.5908,13.2101,-1.3113;1.1961,9.8525,-1.3748;6.8835,8.9179,-1.55;13.5488,9.9192,-1.4522;4.1112,8.792,-1.5199;10.4287,8.7859,-1.4938;17.8611,6.7331,-1.33;-1.8099,2.578,-1.5054;5.4903,2.6208,-1.4541;14.0123,2.6269,-1.3461;1.3052,1.4712,-1.4089;8.738,1.5114,-1.3908;16.6005,.2874,-1.5406;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5738412</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2840597</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0643603</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2151195</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3180539</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9578494</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5108465</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9587413</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0252210</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5176102</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6496569</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0208412</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5097937</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4955941</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5071586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4824095</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311979</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5066844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4844839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303503</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065292</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4902895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4961442</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305289</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065079</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5007678</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307301</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5039568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306426</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065449</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5050531</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306190</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5059341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306419</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5066061</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306644</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.506522</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.462643853376e-2 1.462686009412e-2 -1.856286927677e-2 -1.155658802197e-2 2.050192426691e-2 -1.810128099955e-2 -2.118586739995e-3 2.177055216320e-2 -3.696857660144e-2 -1.003689872484e-2 4.412480839309e-2 2.445379466691e-2 -1.836986778497e-2 5.161752988914e-2 1.997688277255e-3 1.329589814544e-2 4.158352272906e-2 -9.557788969312e-3 -1.757643046864e-2 4.633901041956e-2 -4.783805797468e-2 -4.326393014981e-2 -3.261055947669e-2 -1.633302080186e-2 -5.553878816181e-2 6.061124268345e-2 -2.959026333004e-2 -4.530514790696e-2 -4.925379579445e-2 -4.781235289566e-2 1.458709889260e-2 -2.073116689651e-3 -3.648028961030e-2 -3.760084343763e-2 -7.144999328842e-2 -1.696262793333e-2 1.804912305357e-2 2.976420281107e-2 -1.982907994176e-2 -8.032865357822e-3 3.786445452338e-2 7.574548433486e-3 5.125968781988e-2 4.708833232311e-2 3.975155160342e-2 3.513518755466e-2 -1.260428363099e-1 -3.017187403252e-2 -3.598658494193e-2 1.457681464803e-2 
7.638575614934e-3 -1.313497368738e-2 8.408438009279e-3 4.987561587393e-2 -4.131536491451e-2 -5.529073433073e-2 1.653549654719e-3 1.890379615681e-2 -3.651041113473e-2 -1.731617086249e-2 -2.063131092619e-2 -2.380798926301e-2 2.439288604808e-2 -2.882981292481e-2 -3.357626577303e-2 5.145961476019e-2 -5.356864210040e-2 6.857820452072e-2 -2.976157424784e-4 8.807088651213e-3 -3.179631189820e-2 -1.438228866357e-2 -2.040697193425e-2 2.246022190342e-2 1.495647143823e-2 3.851232231218e-2 -2.817282599890e-2 2.160522804372e-2 3.806556502539e-2 -1.218794597528e-1 3.575674683684e-2 4.526469899480e-2 -1.322635056267e-3 -1.125693527937e-2 -9.831864637426e-3 3.556713433970e-2 -5.024551527375e-2 3.561182688653e-2 -4.900102728331e-2 -7.497710360071e-2 5.823555300934e-2 3.115655127010e-2 -3.287398868745e-2 -8.576072899590e-2 -2.621487087469e-2 -5.769654556894e-2 -7.034719431394e-2 5.064321427719e-2 -2.474833186805e-2 7.776344226580e-2 -3.212564250638e-2 -1.331811626832e-3 5.131151980130e-2 4.738122884603e-2 -2.008119506255e-2 
-1.547559604595e-2 6.126471996409e-2 -2.409499763937e-2 5.095227781658e-2 -6.323476101867e-2 1.003444537171e-2 3.521866354222e-2 5.738876666618e-3 8.187007452990e-3 -1.618189269468e-2 1.633086025214e-2 1.857884795553e-2 3.158567034732e-2 -4.722223725642e-2 1.995754739346e-2 1.283526639892e-2 3.824621274710e-2 1.593568582738e-2 -4.050645201935e-2 -3.423862261294e-2 2.349447565699e-2 7.215705467098e-2 4.105919503325e-2 4.786226526121e-2 5.038945254087e-2 -2.466213274010e-2 4.230387122060e-2 -2.053038170771e-2 4.376568633196e-2 -5.166320584102e-2 -1.663236915764e-2 -3.245272190125e-2 -3.653371789502e-2 -2.152773315543e-2 6.168848955788e-2 2.188276942900e-2 -3.308736721393e-2 -4.675119191080e-3 2.822468400314e-2 1.662401741234e-2 -3.866394299472e-3 5.115491159484e-2 -2.473400287147e-2 -2.749094421594e-2 1.093718481339e-2 6.623093193074e-3 5.963757382421e-2 2.288965994458e-2 1.893854064517e-2 4.258042645475e-2 -6.151936152621e-2 2.430118591462e-2 1.193284828449e-2 7.454856086601e-3 -6.379059465698e-2 
-1.798019687163e-2 2.557077580648e-2 5.982733779076e-2 -6.222080776759e-2 -5.790472406144e-3 -4.122736334267e-2 4.857605209602e-2 -3.781871440380e-2 -1.347251788501e-2 2.057336640934e-2 3.165795145701e-2 1.078140978200e-2 -3.631560331694e-2 6.046908371615e-3 3.857345349595e-3 1.110493273197e-2 4.832597157026e-2 -2.038453035757e-2 -1.682524757483e-2 4.478586273913e-2 6.902981239908e-2 6.072986874680e-3 -5.447759112771e-2 -2.450338438722e-2 -2.313398601519e-4 -2.654424271161e-3 3.675354763055e-2 1.035161931155e-2 2.276353884477e-3 -8.012594678147e-2 1.021370943461e-2 6.835422478987e-3 5.640344581264e-2 3.348836235692e-2 9.274604219120e-3 -1.081227881329e-1 4.709403847919e-4 1.005844647285e-2 4.668207338431e-2 -7.520975822831e-2 4.917541342878e-2 -5.060796562602e-2 8.035938795907e-3 7.058840161496e-2 2.038929161133e-2 7.955064857039e-3 -4.268182315567e-2 -2.942288933772e-2 -2.765670336196e-2 -9.828085294489e-3 1.902551601232e-2 3.953320502930e-2 -1.298077485954e-2 -1.965875469623e-2 1.774844831788e-2 
-3.879492300747e-4 2.942827744112e-2 4.489855481525e-2 4.250052560263e-2 -4.586170084746e-2 -3.285460850971e-2 8.191306537157e-3 1.811531436457e-2 -7.546348366869e-2 -8.269002768483e-3 2.447588243886e-2 5.227490133941e-2 -7.876233622385e-3 4.812031426545e-2 3.606245700524e-2 7.355395333291e-2 -4.314302828568e-2 9.991676651874e-3 3.195123804135e-2 -1.493734134513e-2 1.507898147753e-2 1.768533021080e-3 -2.262957667413e-2 -1.075216858307e-2 -1.983571449738e-2 1.274700247009e-2 3.810197783408e-2 -2.420576395059e-2 -2.306818054656e-2 -1.408690096441e-2 -4.437183047824e-2 5.072706237734e-2 -2.168175585392e-2 -4.825682609497e-2 8.154150390505e-2 4.795372903090e-2 -3.145522732131e-2 -4.091337850312e-2 -4.259348699574e-2 -7.823759079180e-3 3.092729695566e-2 -9.161635961380e-3 6.535438296417e-4 -1.664779055448e-2 -1.137126045737e-2 -3.893603676255e-2 5.021739261570e-3 -9.802449599808e-3 3.139613228479e-3 -9.179463150987e-3 2.152568708110e-2 2.551629141820e-2 1.684477646141e-2 -2.137495888094e-2 3.102977985691e-2 
-3.522807406111e-4 5.112399760482e-2 -4.285680399988e-2 -4.207008780387e-3 -6.086052050951e-2 -7.466560434948e-2 -1.411322345483e-4 2.636300251967e-2 1.024423809828e-2 1.464438059766e-2 1.064170354562e-2 5.235412325872e-2 -3.306188711979e-3 -3.519742306066e-3 -5.979613474236e-2 -3.251818293097e-2 8.460550586572e-3 -1.808800308136e-2 5.896072882061e-3 3.235590016575e-3 -6.322864042623e-2 -2.778329701763e-2 2.250507986030e-2 -2.725565593497e-2 2.578449908932e-2 7.564618898501e-3 -1.945848955337e-2 -7.433894150775e-2 3.093881701256e-2 -2.863500852554e-2 2.938819470289e-2 -1.990607861530e-3 1.410523488596e-2 -6.702443595179e-2 -1.998759784198e-2 -8.162474328986e-2 2.255490974768e-2 7.805834723810e-4 -2.244620018059e-3 -4.007191666530e-2 5.218780376982e-3 5.670308361676e-2 7.763052551570e-2 9.509434745854e-2 1.208612423852e-2 -4.601763513603e-2 -8.408125049460e-2 2.171444240105e-2 2.654623454050e-2 -2.911783738355e-2 4.442913984328e-2 4.489362162674e-2 1.295310351344e-1 8.912795558124e-3 5.184887403547e-2 
-1.135269463284e-1 -1.079071889074e-2 -2.892314862249e-2 2.266988510210e-2 -3.737599779352e-3 -3.099325319413e-2 -4.537567466893e-2 -7.432825649480e-3 -1.181069808370e-2 -2.122827130682e-2 2.172240201681e-3 -5.071493800593e-2 6.765436811548e-2 -3.813569944306e-2 4.245596690148e-2 -1.443096034345e-2 -7.042642913448e-2 2.895657805038e-2 -1.425167143077e-2 -1.205651994624e-2 -3.851693697679e-2 -1.956842984717e-2 8.664394163475e-3 -6.691391185409e-2 -5.549584498753e-2 1.326747480679e-2 6.099014708696e-2 -2.002035771916e-2 2.416415281112e-2 -1.860635659168e-2 -1.186469005406e-2 1.334681035015e-2 -2.988612015084e-2 5.709757791315e-2 -3.154576535138e-2 -1.343320403854e-2 -2.898550177676e-2 3.459184037252e-2 -1.314282651310e-2 -6.439079413058e-3 2.563368836604e-2 1.913422971562e-2 5.044097206684e-3 -3.699079040028e-2 -6.418634778176e-2 6.411828716065e-2 1.559546534969e-3 3.992816497660e-2 -2.743669031302e-2 -4.349962787679e-2 -1.669492431583e-3 -3.330412595949e-2 1.199382197340e-2 5.610542795890e-2 7.842944856385e-3 
-1.675832246996e-2 -1.262871346206e-2 6.891241948126e-2 5.976189298918e-2 6.044711076919e-2 -9.920492599450e-4 -3.667110977378e-3 -3.182316882277e-2 2.348880411224e-2 -4.766754593728e-2 2.778938352398e-2 4.658270318574e-2 3.482711866479e-2 -1.858291887015e-2 2.907403374607e-2 -4.582172938846e-3 5.693332869328e-2 -6.028222563190e-2 -1.309374213617e-2 2.248612139425e-2 2.306857150278e-2 1.616260976454e-2 -2.353201668320e-2 -2.777636488581e-2 4.598083676392e-2 -3.572608206180e-2 3.008493984144e-2 -3.313236073866e-3 -8.885594772832e-2 5.606013783216e-2 -1.042920572126e-2 -8.262204310323e-2 5.116483371427e-2 -5.233989978748e-2 5.079934282382e-2 -9.248742685917e-2 -1.299701328719e-2 1.143528607084e-1 4.850569784174e-2 2.322286450055e-2 5.091703355813e-2 -1.140645431677e-1 -4.885566290322e-3 -1.063814696803e-2 -2.947674153126e-3 -2.388150560287e-2 -7.531744936990e-3 -9.120539227850e-2 5.896309387063e-4 2.338333948982e-2 2.601836202984e-2 7.451395716267e-3 -1.609219150477e-2 -6.490682937937e-3 2.672574408562e-2 
-7.416641010039e-3 -6.678218631853e-2 2.871305253653e-2 -6.225310791672e-2 -2.468289509050e-2 2.826857872044e-2 -6.879259708064e-2 -5.876467099247e-3 -7.877512359132e-3 2.406359469680e-2 -1.993911476613e-2 5.350895745725e-2 -4.501117204165e-2 8.173746634777e-3 5.984678351725e-3 4.263483022597e-2 -6.288757380141e-2 -1.878035063713e-2 1.935045865500e-2 -3.366399038748e-2 6.289450013212e-2 -3.017666701659e-2 4.263927664328e-2 -8.208471554228e-3 -3.631143072790e-2 6.356568320923e-4 6.272009258251e-2 1.436125919410e-2 -3.865536143887e-2 4.534349729470e-2 -5.124052109002e-2 -9.539289697603e-3 8.074414280121e-3 2.300458031324e-2 4.273208987881e-2 2.611786882399e-2 -7.971391872770e-4 9.758186682795e-3 3.384783540710e-2 -5.353892818898e-2 -4.338484426274e-2 -2.342386785937e-2 -2.777529471810e-3 3.501766957638e-2 -2.805917001905e-2 -1.053936241337e-2 -6.746002991395e-4 3.239837391207e-2 1.782176726162e-2 -3.195441338802e-2 1.534995333027e-2 4.490578970016e-2 -3.787654872618e-3 -4.658619010846e-2 -2.794430404903e-3 
2.531038542364e-2 -9.177657553005e-3 -7.331960872523e-2 -2.448838749076e-2 4.967848397589e-3 -1.572366740522e-3 -3.456943313095e-2 5.162036647294e-3 4.181623273925e-2 -1.232343691195e-2 -5.275854932929e-2 -7.189437745193e-2 3.285672632196e-2 -1.862235451847e-2 5.076019551199e-2 1.562187299254e-2 -6.064518516690e-3 2.166140297102e-2 1.306891888733e-2 -6.806992483116e-2 9.258953119557e-3 -1.541511715290e-2 2.942640425133e-2 1.867367827061e-2 3.060696853178e-2 7.761320801470e-3 -7.047649360050e-2 1.320187428709e-2 4.685579576873e-2 8.259470120801e-2 6.980180230854e-2 -1.091605894493e-2 -9.538392059631e-2 -3.128422677382e-2 -1.426392506576e-2 7.970807608096e-2 2.914492360350e-2 -1.517038877627e-2 6.650777256254e-3 2.534984726820e-2 5.607776952780e-2 6.912152913064e-2 4.081991957591e-2 4.846897147296e-2 -7.976282318198e-3 7.265734623985e-3 4.562110678794e-3 1.768553375937e-2 -1.103010786777e-2 1.771794305859e-2 -1.727008268531e-2 1.406601798890e-2 -7.822891000328e-2 1.113338284036e-1 -3.645678586072e-4 
5.103819301414e-2 2.454542750599e-2 4.676550669871e-2 8.642388903952e-2 -4.665116514397e-2 -6.283599499297e-2 4.262608683553e-2 3.638328886301e-2 -7.053016176346e-2 -5.016106631216e-2 4.236449140013e-3 1.782343534577e-2 4.240179570453e-2 1.795784060421e-2 -5.959597128371e-2 1.063429241136e-2 3.470107607206e-2 -3.720083045203e-2 -2.670191266328e-2 -6.256958787478e-2 1.538898107801e-2 7.826321846386e-2 1.134826504730e-1 1.330114046641e-2 -2.127486138797e-2 1.194896581640e-4 -6.432426598410e-2 5.032902080324e-2 -3.456383904927e-2 2.507281981718e-2 9.146513489442e-3 -1.567842982375e-2 4.220867813855e-2 2.173716427084e-2 4.963485643558e-3 -1.154618982985e-2 -4.860274193843e-2 -2.264689075611e-2 -3.064744862389e-2 -1.788871389841e-2 -2.182143834378e-2 1.123758504680e-2 3.635539486842e-2 3.695433307045e-3 6.043633154400e-3 -4.593480294503e-2 -1.340724933709e-2 5.119783038160e-2 2.804766259272e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.594677571511e-2 6.082609976987e-4 7.182891600742e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.295310351344e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.948236949207e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.295310351344e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018272548614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931615051917e-1 5.097258639395e-1 4.624114468331e-1 7.568684059150e-1 4.545143362741e-1 5.049589170392e-1 1.830774726263e-1 4.893481224560e-1 4.937001282262e-2 3.294519405199e-2 5.207613307892e-3 3.087594196547e-2 4.580771619104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020249397525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988665201654e-1 5.059404469476e-1 4.668754598117e-1 7.602859185057e-1 4.543636979718e-1 4.759206976967e-1 1.840765283341e-1 5.114550959816e-1 4.620136116981e-2 2.662195627301e-2 5.378764250612e-3 3.532923877414e-2 4.893371164304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987709489912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868766275189e-1 5.875783500445e-1 3.899400574737e-1 5.820096170011e-1 3.951769564288e-1 5.411403362277e-1 3.033701559014e-1 5.124864766938e-1 5.017709166638e-2 6.371870379359e-2 6.135589639168e-2 5.803546477678e-2 5.584375599384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034014177666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148126409318e-1 4.991344520947e-1 4.646340617654e-1 7.611969976643e-1 4.878475075064e-1 5.003150756857e-1 1.874300861548e-1 4.591911121653e-1 4.860524286346e-2 2.970473926661e-2 1.057170140632e-2 2.549678945552e-2 4.507377070564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012844297577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938562607928e-1 5.099547476021e-1 4.516736882133e-1 7.606099253804e-1 4.575453934474e-1 5.074245777851e-1 1.834797666605e-1 4.874399288789e-1 4.794785666735e-2 3.207201333556e-2 5.344314027386e-3 2.880508202547e-2 4.669074276086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992983537314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960001580611e-1 5.839354192804e-1 3.960141848985e-1 5.919842708240e-1 3.951753783671e-1 4.966477772530e-1 2.920592871093e-1 5.562257515962e-1 5.662978333862e-2 5.722848304455e-2 5.955466236033e-2 6.202292459656e-2 4.950545658477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979019298481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949371794472e-1 5.859845752454e-1 3.969827225088e-1 5.784999532967e-1 3.864580847982e-1 5.058604272674e-1 2.864481737136e-1 5.632714005775e-1 5.289026974856e-2 4.977814767217e-2 6.485049938133e-2 6.365590423051e-2 4.940196059357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019073778768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887551616656e-1 5.115690961561e-1 4.574851428516e-1 7.637456419783e-1 4.622162591965e-1 4.986550231571e-1 1.878923099529e-1 4.846364288359e-1 4.775992327907e-2 3.257534044845e-2 6.298183216417e-3 3.035177728554e-2 4.713349074426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989353971438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775492452732e-1 5.190577511815e-1 4.520464736305e-1 7.525959012778e-1 4.328637096358e-1 5.014184405395e-1 1.792796808101e-1 5.116030177826e-1 4.752241111334e-2 3.161950804178e-2 3.090260624914e-3 3.391886045116e-2 4.678871107533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997596235958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754089576558e-1 5.205102954284e-1 4.416632986111e-1 7.507250873903e-1 4.513240163555e-1 5.060693394599e-1 1.807001726631e-1 5.033471519511e-1 4.666324304148e-2 3.522283101545e-2 3.192086029282e-3 3.430402238602e-2 4.846573397085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008097337661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920235919273e-1 5.118017893124e-1 4.294450392314e-1 7.452910779065e-1 4.733326329291e-1 5.162717405268e-1 1.891537898596e-1 4.850215660640e-1 4.641429419947e-2 3.494770054405e-2 6.667396151964e-3 2.853900930634e-2 4.918770970234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973661032641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925488620280e-1 5.852044002901e-1 3.997523355133e-1 5.664225212131e-1 3.869230615830e-1 5.455757772495e-1 2.964504578503e-1 5.230640826332e-1 4.910879221807e-2 5.798299900892e-2 6.932227762236e-2 5.082387615422e-2 5.048158927639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020089057341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969440718065e-1 5.071553443111e-1 4.604935943857e-1 7.689653098534e-1 4.539871712427e-1 5.006253829163e-1 1.788803203431e-1 4.913187607455e-1 4.843853276641e-2 3.213801267408e-2 3.993104957110e-3 3.022789274430e-2 4.692155859511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018269568293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981136700947e-1 5.067135474247e-1 4.645034929700e-1 7.561017862952e-1 4.601497204781e-1 4.766177927327e-1 1.846284510588e-1 5.092875976073e-1 4.519299924566e-2 2.718517584275e-2 5.040508648151e-3 3.574756538243e-2 4.898726051301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995602909938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897554251198e-1 5.844837389569e-1 3.914417351162e-1 5.976069685450e-1 4.008443352747e-1 5.370924883570e-1 3.015356429128e-1 5.031426197413e-1 5.144038371779e-2 6.266607888063e-2 5.749920864622e-2 6.026535225689e-2 5.782893241324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034305931302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138582511105e-1 4.991875325917e-1 4.636421063509e-1 7.631363156037e-1 4.787468510823e-1 4.995295692519e-1 1.903420689325e-1 4.655526324100e-1 4.843581217513e-2 3.015928101911e-2 9.805280581828e-3 2.579349436388e-2 4.611673582884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013607721394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953609244250e-1 5.097444415259e-1 4.536296681708e-1 7.585779991118e-1 4.666621617027e-1 5.048859775911e-1 1.821840386140e-1 4.815653809329e-1 4.735047897774e-2 3.286532884734e-2 5.335398971656e-3 2.863672484128e-2 4.680919768214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992987581248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966254992005e-1 5.826766465107e-1 3.890590340040e-1 5.999480658107e-1 3.970452817606e-1 4.974575443606e-1 2.916227843699e-1 5.534768865494e-1 5.809920403189e-2 5.859816498956e-2 5.716081462117e-2 6.107317998521e-2 5.014447505399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978140544868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956832677613e-1 5.844508826253e-1 4.051244645969e-1 5.674798916089e-1 3.909800997261e-1 4.998066506273e-1 2.939777190869e-1 5.607527344773e-1 5.143258860835e-2 4.724636546827e-2 6.836964338206e-2 6.415322836330e-2 4.868300853596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013163450361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894846502155e-1 5.116131598397e-1 4.604612213981e-1 7.513939467828e-1 4.634317144102e-1 4.988980238625e-1 1.942099011466e-1 4.818537136453e-1 4.790028347815e-2 3.087557317666e-2 7.637897478203e-3 2.927715146420e-2 4.612621346345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997043497112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781509616168e-1 5.187278547658e-1 4.463850623669e-1 7.602003125103e-1 4.441704853703e-1 5.069787812400e-1 1.741433693754e-1 5.042512104945e-1 4.795158180494e-2 3.238806301078e-2 1.882806419275e-3 3.481594505881e-2 4.699706307825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999868568141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817373596493e-1 5.167019310367e-1 4.438376061857e-1 7.558015961259e-1 4.513348332696e-1 5.001628197924e-1 1.786811253172e-1 5.059238419483e-1 4.558352000109e-2 3.338550303186e-2 3.008363428082e-3 3.484920735489e-2 4.886086100036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994610836633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780317854315e-1 5.194253895218e-1 4.377769238408e-1 7.488347478623e-1 4.499653643654e-1 5.054260768079e-1 1.806048752202e-1 5.071847137168e-1 4.558384405243e-2 3.337221868690e-2 2.956328973419e-3 3.553249937939e-2 4.991606877410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015957166197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935302025065e-1 5.100465413102e-1 4.495694872586e-1 7.569119559090e-1 4.830668854252e-1 5.051793655121e-1 1.865096430445e-1 4.707922991831e-1 4.700014514693e-2 3.217533449034e-2 7.399560086648e-3 2.712839690348e-2 4.664734942053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011096708448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965808450453e-1 5.086972991078e-1 4.479573276660e-1 7.455024658884e-1 4.676026567939e-1 5.044904988973e-1 1.887475830844e-1 4.887816320982e-1 4.712200090514e-2 3.399539007106e-2 6.136369369097e-3 2.805970544918e-2 4.742293407261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023619767640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988975300693e-1 5.055363367813e-1 4.641727919074e-1 7.734740611236e-1 4.545007648303e-1 4.787767339775e-1 1.770828653776e-1 5.092324096294e-1 4.649707434755e-2 2.661450732997e-2 4.412119214589e-3 3.527379435215e-2 4.914877869948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986761868441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910985972783e-1 5.879989404049e-1 3.853976453405e-1 5.709431037896e-1 4.149674682617e-1 5.433147252025e-1 2.965917670406e-1 5.133334849748e-1 4.789268054916e-2 6.349044377333e-2 6.481649701763e-2 5.289906446836e-2 5.401745033978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973347004245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875261562479e-1 5.911198230259e-1 3.959179344962e-1 5.855924447126e-1 3.719602881824e-1 5.466019543666e-1 2.834651151187e-1 5.315645634053e-1 5.166194540806e-2 5.512955477629e-2 5.825675628207e-2 6.256224264678e-2 5.198822557642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980302656858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952626509339e-1 5.829836435694e-1 3.920871932840e-1 5.840565447426e-1 3.977764907547e-1 5.435297375775e-1 2.933335461743e-1 5.129285106087e-1 4.987718144169e-2 5.832695852845e-2 6.472856425579e-2 5.353306676735e-2 5.187856821914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989773514416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916261828276e-1 5.835423283654e-1 3.976120434440e-1 5.869069721161e-1 3.965115989363e-1 5.356274205199e-1 3.002949317688e-1 5.122383261835e-1 5.088612977820e-2 6.330366373865e-2 6.037740097878e-2 5.626529794726e-2 5.458121781109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034727725335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140081329517e-1 4.987488417546e-1 4.658115934865e-1 7.776114669412e-1 4.657930969154e-1 4.762048607439e-1 1.750255724197e-1 5.009783915032e-1 4.696753052589e-2 2.680659939450e-2 6.823617650848e-3 3.133038940280e-2 4.861763164467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000295376484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751312417478e-1 5.185387510332e-1 4.450812135578e-1 7.530653448600e-1 4.464187051164e-1 4.999603908743e-1 1.834787882887e-1 5.092654734343e-1 4.660318973336e-2 3.446584934911e-2 2.246997126290e-3 3.770908975797e-2 4.833034160494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995047711105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780510327185e-1 5.179113068269e-1 4.531220831922e-1 7.511002082008e-1 4.346826091042e-1 4.994373677329e-1 1.817954727830e-1 5.123047508184e-1 4.740796041820e-2 3.327516012297e-2 3.214545826276e-3 3.573251741399e-2 4.701269594669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012303409038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909674143611e-1 5.113931346329e-1 4.423472887345e-1 7.537269606885e-1 4.677261930986e-1 5.158291236469e-1 1.859302899981e-1 4.804222478444e-1 4.975038133531e-2 3.506601131736e-2 5.422651786281e-3 2.786864509400e-2 4.585306649961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009734845043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932977047749e-1 5.100460858584e-1 4.433112505409e-1 7.564772071882e-1 4.618635058523e-1 5.157331062366e-1 1.832400430745e-1 4.828096633085e-1 4.996157217131e-2 3.393878750411e-2 5.099463330618e-3 2.846496649845e-2 4.549148870404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973496945301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904494944236e-1 5.869710125014e-1 3.948899899001e-1 5.747342339504e-1 3.846290339544e-1 5.442660400168e-1 2.933972138503e-1 5.267255518589e-1 5.029763115189e-2 5.780815850157e-2 6.455688704479e-2 5.352322416651e-2 5.124847398052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996243200569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803476041406e-1 5.164524143272e-1 4.572873340516e-1 7.522732525558e-1 4.447159012281e-1 4.983601568035e-1 1.845539313349e-1 4.967630781754e-1 4.848951876641e-2 3.546236145095e-2 3.786705959297e-3 3.249222838223e-2 4.525871339277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997581528357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805076582327e-1 5.165686582376e-1 4.452233290596e-1 7.611990013962e-1 4.503686941917e-1 4.989092976835e-1 1.780693562968e-1 5.032187762756e-1 4.658930814398e-2 3.250286049720e-2 3.182184892096e-3 3.396543053803e-2 4.727697291186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000159495571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773960417695e-1 5.190918519449e-1 4.441901188447e-1 7.584482769897e-1 4.549295418671e-1 5.033854709053e-1 1.763960639122e-1 5.007937051238e-1 4.659655122963e-2 3.473953207289e-2 2.226485887192e-3 3.387140076872e-2 4.809445425561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996507947590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808589388008e-1 5.170775437094e-1 4.519068287324e-1 7.607687379425e-1 4.396461951449e-1 5.009118666444e-1 1.744075055416e-1 5.063592609001e-1 4.775069563730e-2 3.523772217863e-2 2.046555502727e-3 3.288898187684e-2 4.664711497810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001172592507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826431886191e-1 5.151595963311e-1 4.492129933913e-1 7.677428800200e-1 4.466407154557e-1 4.968249615944e-1 1.727003327165e-1 5.052032495344e-1 4.627755528788e-2 3.527364788901e-2 2.253354690890e-3 3.347780301528e-2 4.776231396175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998040412002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849864862583e-1 5.147581455573e-1 4.491731745593e-1 7.661306699448e-1 4.498726036955e-1 5.072108891449e-1 1.669413604792e-1 4.950504962511e-1 4.850596088633e-2 3.573780921633e-2 2.014528286543e-3 3.238261602395e-2 4.527567169841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999945998689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842945863458e-1 5.147286179746e-1 4.440465764159e-1 7.682497404883e-1 4.520243443869e-1 5.098989893829e-1 1.684124125395e-1 4.944808802318e-1 4.875419030854e-2 3.590809610999e-2 1.730585730902e-3 3.200585333252e-2 4.541112544177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993256115570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788125026890e-1 5.171987058646e-1 4.512723271022e-1 7.493490956248e-1 4.440063578428e-1 5.041184030209e-1 1.862703136405e-1 4.969466949277e-1 4.892846925114e-2 3.567511814040e-2 3.187943006603e-3 3.179305622926e-2 4.569712823036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014383146194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901886092121e-1 5.111164481721e-1 4.784266212864e-1 7.504942621211e-1 4.406816027166e-1 4.664485445067e-1 1.932328165570e-1 5.218362202724e-1 4.578361187138e-2 2.500208419632e-2 7.158166159432e-3 3.559110293194e-2 4.842305619095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999793342509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768402765466e-1 5.188239712444e-1 4.467861428003e-1 7.615575377382e-1 4.466100696060e-1 5.020300467358e-1 1.755370993330e-1 5.053320302093e-1 4.732899532155e-2 3.335820684312e-2 2.055071084216e-3 3.602601564470e-2 4.750787940200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993056344561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806746203289e-1 5.182719063031e-1 4.496052775143e-1 7.454810026082e-1 4.457760832685e-1 4.990515111225e-1 1.832885850629e-1 5.068854028077e-1 4.700236197413e-2 3.253484736431e-2 4.175889003720e-3 3.311284240447e-2 4.719601479864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016693332178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990011411784e-1 5.048881297114e-1 4.914356277867e-1 7.443566551922e-1 4.484312756584e-1 4.546866887739e-1 1.984850998623e-1 5.140924995516e-1 4.526533998981e-2 2.511937337493e-2 8.792868042213e-3 3.470056009128e-2 4.743807296492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995885918544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757258379599e-1 5.193003870530e-1 4.473243517898e-1 7.446597388289e-1 4.405835827060e-1 5.075105555379e-1 1.889903978055e-1 5.045110026725e-1 4.866125735668e-2 3.592354097088e-2 3.736452068280e-3 3.294181202308e-2 4.601700177148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991192921079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746948120167e-1 5.219834564206e-1 4.402999733682e-1 7.482445436036e-1 4.428587243900e-1 5.066110357386e-1 1.793669639324e-1 5.121233641670e-1 4.775094626398e-2 3.279669962287e-2 2.589223273880e-3 3.387158114757e-2 4.800159713380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998172204522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747476411528e-1 5.202443041713e-1 4.505718305267e-1 7.497780605904e-1 4.383172169368e-1 5.011501988623e-1 1.804447589310e-1 5.139535310691e-1 4.721321916587e-2 3.224685599440e-2 2.758831019356e-3 3.887781364709e-2 4.786794245509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026249924844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.059475588757e-1 5.001312333457e-1 4.802382912374e-1 7.753963914362e-1 4.517861138565e-1 4.638485935920e-1 1.787605510960e-1 5.080936394922e-1 4.579935835032e-2 2.645571549503e-2 6.744032637237e-3 3.528557827736e-2 4.776286715226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997469256966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781957682290e-1 5.184809284197e-1 4.459760885207e-1 7.579497606876e-1 4.463861528466e-1 5.031501320208e-1 1.789767257314e-1 5.047740977766e-1 4.700520504113e-2 3.423625881197e-2 2.338442551074e-3 3.248821991695e-2 4.751147641229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994503827383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818525243245e-1 5.168175377674e-1 4.449226626839e-1 7.591258404231e-1 4.460460157821e-1 5.048834349471e-1 1.759145493799e-1 5.024519749196e-1 4.782529788413e-2 3.357858937901e-2 2.777085299501e-3 3.177814197690e-2 4.653017261551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003857440138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832664853151e-1 5.154451045460e-1 4.554461075705e-1 7.526895952036e-1 4.450496580538e-1 4.994188490943e-1 1.783513598058e-1 5.056026472502e-1 4.812942183358e-2 3.305255239019e-2 3.285648849771e-3 3.743691686650e-2 4.668309335815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022535117003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030654426086e-1 5.031853876318e-1 4.865886816698e-1 7.571674466741e-1 4.521974609662e-1 4.592456452175e-1 1.895617524743e-1 5.104363554863e-1 4.526016406558e-2 2.505107915637e-2 7.950025800711e-3 3.513305728993e-2 4.769261796216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995702663583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808735849811e-1 5.169210908115e-1 4.501577865267e-1 7.542838039715e-1 4.451427707810e-1 5.034536820721e-1 1.791577771047e-1 5.010080879428e-1 4.824177907542e-2 3.485333095386e-2 3.029175210512e-3 3.236201220343e-2 4.621778194801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994559805045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812845385579e-1 5.177208224638e-1 4.479202158606e-1 7.615574173281e-1 4.494599238496e-1 5.002261440634e-1 1.710712242760e-1 5.034271743848e-1 4.686152044798e-2 3.280689892820e-2 2.096293908676e-3 3.255251240931e-2 4.757511856655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993219032645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784950125491e-1 5.187529957489e-1 4.496244687367e-1 7.513177620910e-1 4.465250177577e-1 4.977323447703e-1 1.813920436005e-1 5.052266793804e-1 4.734270830099e-2 3.230254521468e-2 3.867857134957e-3 3.387067345320e-2 4.676892390632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995757299289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790263547816e-1 5.169588156180e-1 4.613138858196e-1 7.466095452529e-1 4.446381100309e-1 4.924223390279e-1 1.900073412443e-1 4.981888702593e-1 4.816958962534e-2 3.458176972119e-2 5.516889181311e-3 3.312455072552e-2 4.519923800075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012574403213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905623703212e-1 5.112271107857e-1 4.772546433559e-1 7.584165439279e-1 4.483532996309e-1 4.648845064150e-1 1.862512096983e-1 5.147683869627e-1 4.539700802118e-2 2.563667118284e-2 6.976960533906e-3 3.452903114458e-2 4.831666123335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996188916425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783158091808e-1 5.184421863989e-1 4.445933388721e-1 7.520182002665e-1 4.501590373101e-1 5.072899886918e-1 1.795148300062e-1 5.004335960421e-1 4.799908047280e-2 3.456378252239e-2 2.904502506514e-3 3.370024062692e-2 4.625432352826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997623666318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809174659252e-1 5.171477352021e-1 4.472987025791e-1 7.676152625390e-1 4.502854731504e-1 5.043755860414e-1 1.703079840496e-1 4.975690642961e-1 4.835235491581e-2 3.372201046330e-2 2.058200426341e-3 3.174779555352e-2 4.622603117632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001329989132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764129062666e-1 5.192600859659e-1 4.530023142193e-1 7.568966872538e-1 4.473854131915e-1 4.939096749461e-1 1.821451106580e-1 5.049798804734e-1 4.614285282340e-2 3.561190223579e-2 3.453304975397e-3 3.412578814352e-2 4.800406797944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002811655970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823431902815e-1 5.157361155847e-1 4.470629009832e-1 7.587703179001e-1 4.524592266943e-1 4.981261172644e-1 1.769734049737e-1 5.041842683151e-1 4.648619197133e-2 3.364694108303e-2 2.917027120610e-3 3.628631455894e-2 4.781963923865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994331433937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764307084604e-1 5.195106379424e-1 4.425754754842e-1 7.509175603679e-1 4.394818736843e-1 5.096501337869e-1 1.806986740464e-1 5.074792908188e-1 4.838104209429e-2 3.441471070063e-2 2.596692871370e-3 3.550831645117e-2 4.668631722809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015805419744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965969297123e-1 5.080116458478e-1 4.387510284072e-1 7.564138122004e-1 4.728154472050e-1 5.133131011129e-1 1.878819914812e-1 4.797615149402e-1 4.797509618065e-2 3.430704743088e-2 5.824335965785e-3 2.692652975982e-2 4.722693950025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986150640567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876601950505e-1 5.868965925507e-1 3.872007259931e-1 5.835516517061e-1 3.947793584214e-1 5.479128002087e-1 2.974755836946e-1 5.170300886082e-1 5.118315038070e-2 6.102826623028e-2 6.128975441801e-2 5.608771148235e-2 5.405476182236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018116669236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913691062514e-1 5.104113325676e-1 4.776009396755e-1 7.538813276773e-1 4.474183787482e-1 4.684659665974e-1 1.900912461132e-1 5.141270510850e-1 4.572481752211e-2 2.521409263856e-2 6.917664391251e-3 3.869509739698e-2 4.819964857164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014161297466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891359997669e-1 5.134599419352e-1 4.711938594414e-1 7.632758369074e-1 4.347001201898e-1 4.754425910707e-1 1.750695368210e-1 5.263000911205e-1 4.668924549809e-2 2.598437506354e-2 4.342610999310e-3 3.910627643993e-2 4.946081221187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978231628809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910618897235e-1 5.873512856078e-1 3.807566069317e-1 5.786111757203e-1 3.911278551813e-1 5.519491819427e-1 2.934812818257e-1 5.232382750051e-1 5.053728275417e-2 6.016144870160e-2 6.438982440583e-2 5.259754847330e-2 5.296797253575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015918276445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944233498358e-1 5.082750549230e-1 4.411448808114e-1 7.576190672524e-1 4.749371702071e-1 5.105700362758e-1 1.894359456356e-1 4.786592001060e-1 4.702502874318e-2 3.384596782093e-2 6.337325616295e-3 2.648210785141e-2 4.716314136603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012024004815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915097214225e-1 5.090905140047e-1 4.578906721039e-1 7.595818782936e-1 4.509728683982e-1 5.026249049421e-1 1.863419855805e-1 4.917715071187e-1 4.875654755093e-2 3.161120388900e-2 6.498947175034e-3 2.918902523139e-2 4.618422910449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995277726075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774653771818e-1 5.194443728044e-1 4.370760387650e-1 7.537833493032e-1 4.536451787068e-1 5.064756331932e-1 1.760316755787e-1 5.062706751893e-1 4.609397138544e-2 3.371640633949e-2 2.413184310770e-3 3.384473372836e-2 4.901712958858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995888440646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772650032671e-1 5.187131630646e-1 4.382599342665e-1 7.572638811090e-1 4.557831981387e-1 5.056071941449e-1 1.764871204700e-1 5.026787527611e-1 4.584692922186e-2 3.367329910962e-2 2.845965648765e-3 3.284382364283e-2 4.862017580087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015528852994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984670343414e-1 5.083745530545e-1 4.629944171625e-1 7.547307072597e-1 4.530904751033e-1 5.085177183799e-1 1.810291616566e-1 4.853310122812e-1 4.991938197899e-2 3.480421152760e-2 4.881341564861e-3 2.789172778596e-2 4.549711089714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034959173789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.088816280542e-1 5.056647832442e-1 4.677446809496e-1 7.594139955602e-1 4.911624671834e-1 5.004403874076e-1 1.820650570821e-1 4.581784440250e-1 4.923755446083e-2 3.001140871767e-2 1.146063665210e-2 2.468106557075e-2 4.601706488139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976227099583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912331313545e-1 5.884807013199e-1 3.965998223679e-1 5.635535412751e-1 3.981666688802e-1 5.165669415380e-1 2.873607414699e-1 5.562350839980e-1 5.210344276550e-2 4.889321595790e-2 6.583077137104e-2 6.263171412445e-2 4.857132316034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996259219603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965273344507e-1 5.847090231076e-1 3.879210445746e-1 5.933042988428e-1 4.017419212497e-1 5.109057846689e-1 2.911359282597e-1 5.450675986801e-1 5.809696752628e-2 6.085684239956e-2 5.651768058760e-2 6.069124668438e-2 4.878354857151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024129359884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998071636373e-1 5.070192082268e-1 4.626389744302e-1 7.546966916931e-1 4.571073999154e-1 5.049653201507e-1 1.823025907483e-1 4.903255721961e-1 4.961737966391e-2 3.423280849540e-2 4.290686082501e-3 2.981575808615e-2 4.730980655832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988769969605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979365634405e-1 5.815626379534e-1 3.984337901568e-1 5.976683520239e-1 3.803345951708e-1 5.378360482110e-1 2.941313487891e-1 5.218837710399e-1 5.253953774739e-2 5.642851410297e-2 5.606303597074e-2 5.940335753583e-2 5.454841746298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977033275402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861018268222e-1 5.907531648105e-1 3.835563166849e-1 5.537652141211e-1 4.155069610562e-1 5.466111676847e-1 3.026041203244e-1 5.137967969302e-1 4.690752519587e-2 6.349953722456e-2 6.922119003750e-2 5.142192616101e-2 5.328752834923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020791481953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993206247087e-1 5.054853253475e-1 4.681737115338e-1 7.632517324860e-1 4.524475349342e-1 4.753371690014e-1 1.833599568317e-1 5.105816653009e-1 4.601659471960e-2 2.634830339136e-2 5.827343006305e-3 3.554546691764e-2 4.909605377388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993999659150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780014643913e-1 5.180225609884e-1 4.560341084059e-1 7.536558943605e-1 4.425849256090e-1 4.946061508919e-1 1.806228897719e-1 5.055966207695e-1 4.765558903459e-2 3.082374290170e-2 3.520497230257e-3 3.630600289832e-2 4.656921189716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978135695971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880752376887e-1 5.897965836723e-1 3.861591205238e-1 5.639446274130e-1 4.151954880155e-1 5.467708217397e-1 2.918375809695e-1 5.175608262083e-1 4.714551936042e-2 6.111945650402e-2 6.620034991400e-2 5.055870066383e-2 5.377138329798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997320230082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031827930266e-1 5.793268490157e-1 4.025269055424e-1 5.951422047832e-1 3.942767697181e-1 5.319305190000e-1 2.943364478522e-1 5.149111044857e-1 5.144555019857e-2 5.790705218238e-2 5.923321631988e-2 5.872218202130e-2 5.437863593639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018826338229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017099847172e-1 5.039410397893e-1 4.961641399798e-1 7.517765912584e-1 4.493312032203e-1 4.483535357205e-1 1.928005311984e-1 5.141733736979e-1 4.507701903049e-2 2.422249627572e-2 8.192012195086e-3 3.562680063148e-2 4.745761051466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995615633175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852943421503e-1 5.155652576256e-1 4.512357650992e-1 7.543938212684e-1 4.490024798570e-1 4.952048340431e-1 1.781345405226e-1 5.039000729631e-1 4.686743471627e-2 3.186143839565e-2 3.509752625126e-3 3.358958025685e-2 4.705631365187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974725381398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843699200230e-1 5.916766800428e-1 3.986306887381e-1 5.604929289135e-1 3.955177497289e-1 5.416308812610e-1 2.976510643104e-1 5.261375134173e-1 4.811451474542e-2 5.854168911921e-2 6.691278582813e-2 5.290418583711e-2 5.214477943339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027679205831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033698911922e-1 5.080322276960e-1 4.391524567674e-1 7.640595583886e-1 5.066770520078e-1 5.157408666959e-1 1.786015059780e-1 4.519864224903e-1 4.850912743000e-2 3.136242721006e-2 1.046520367351e-2 2.368247668943e-2 4.603998961206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994760972954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787012033082e-1 5.171654545549e-1 4.557634217252e-1 7.455837754728e-1 4.406918546296e-1 5.050290043800e-1 1.875672617100e-1 4.979340215208e-1 4.964578747846e-2 3.543144509370e-2 3.481476930264e-3 3.251516394664e-2 4.525110220358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990722672049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782357237329e-1 5.188628844151e-1 4.488829992722e-1 7.522004940702e-1 4.455468857178e-1 5.022773640377e-1 1.779011501311e-1 5.033751853673e-1 4.765558364253e-2 3.312697786502e-2 3.272912567686e-3 3.300098639815e-2 4.638352483163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034610829009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.178621568612e-1 4.971082509421e-1 4.686972358214e-1 7.526564323144e-1 4.813933294295e-1 4.930987016492e-1 1.977243053564e-1 4.661213923812e-1 4.824917040215e-2 2.735847801989e-2 1.214228005380e-2 2.721446885260e-2 4.498462692528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985829282090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816828599180e-1 5.889107026707e-1 3.955325731185e-1 5.807515188260e-1 3.940713973850e-1 5.361401861769e-1 3.047325004009e-1 5.151602438360e-1 5.063491483564e-2 6.193127599179e-2 6.032247995754e-2 5.974863262374e-2 5.620999634957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021084369584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040813042250e-1 5.038964620689e-1 4.779257571505e-1 7.540689228135e-1 4.563078842127e-1 4.658174037527e-1 1.888041986256e-1 5.080174615174e-1 4.570485316510e-2 2.592591187523e-2 6.794296720198e-3 3.539149979562e-2 4.834841366163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018622322549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980721466823e-1 5.057646895038e-1 4.689545653381e-1 7.545525241910e-1 4.494934738176e-1 4.902176858424e-1 1.942815835197e-1 4.949392002137e-1 4.794158146431e-2 3.044130173128e-2 6.822755323150e-3 3.124046272114e-2 4.590035220056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011616366663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906434711450e-1 5.101449879448e-1 4.587295183632e-1 7.534569917853e-1 4.485847447241e-1 4.967142482550e-1 1.945605214688e-1 4.951991325772e-1 4.804860948608e-2 3.095451597289e-2 7.150800722498e-3 3.117601633756e-2 4.625280788049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990908429040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950071844966e-1 5.817600462259e-1 3.948028227951e-1 5.882446401170e-1 3.975490573726e-1 4.819151572879e-1 2.983273088465e-1 5.656910190361e-1 5.423664265014e-2 5.174827319818e-2 6.439875566121e-2 6.542892034231e-2 5.179860101007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993548403261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044299623819e-1 5.780141775423e-1 4.015678674062e-1 5.918349548047e-1 4.055143297103e-1 4.758971086602e-1 2.977614388114e-1 5.543921979121e-1 5.454539719800e-2 5.166198062090e-2 6.352131730656e-2 6.401991750055e-2 5.038775340635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008728488633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914794799048e-1 5.105145832678e-1 4.572132334944e-1 7.519325893645e-1 4.454129272637e-1 4.992316392760e-1 1.936039966647e-1 4.949354322901e-1 4.864757428937e-2 3.237131010968e-2 6.399815404974e-3 3.093261971695e-2 4.605328758624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015596161648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900911737351e-1 5.117488688089e-1 4.661397931747e-1 7.578164538118e-1 4.422974292261e-1 4.798083462074e-1 1.837130301616e-1 5.216872887804e-1 4.625841339899e-2 2.625104211612e-2 4.865684347609e-3 3.590538182995e-2 4.901325604908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998562064208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758281299990e-1 5.203746207165e-1 4.332118301082e-1 7.560184767784e-1 4.470310162847e-1 5.111228579339e-1 1.791253145180e-1 5.080784566045e-1 4.719254992782e-2 3.417834268980e-2 2.429047915798e-3 3.540592694762e-2 4.856549378418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995086158330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754405087165e-1 5.205812940248e-1 4.458809289645e-1 7.516156027239e-1 4.421696172483e-1 5.008397204040e-1 1.812058005249e-1 5.099433241254e-1 4.668280710851e-2 3.372515576497e-2 3.315223325528e-3 3.514549783164e-2 4.854067756683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015580493507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941156306603e-1 5.087941518254e-1 4.628043467127e-1 7.606221397932e-1 4.437569150392e-1 4.826106320731e-1 1.818745223469e-1 5.189215716436e-1 4.616493109699e-2 2.669341916559e-2 4.702237090625e-3 3.562569451128e-2 4.889430154830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995163786225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753528104583e-1 5.207274518148e-1 4.447091077390e-1 7.525557891231e-1 4.434977979640e-1 5.095809750671e-1 1.779137843915e-1 5.055948972210e-1 4.839149586625e-2 3.427567885503e-2 2.313758712740e-3 3.331147211414e-2 4.693876689798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992851483021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753376573447e-1 5.202222495384e-1 4.446283078048e-1 7.513229451270e-1 4.372994864857e-1 5.048174156782e-1 1.791716599781e-1 5.148285425842e-1 4.762341873827e-2 3.333387858848e-2 2.538850952735e-3 3.411387875736e-2 4.761319144292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997196046221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768807568899e-1 5.183171556847e-1 4.456272358524e-1 7.607518033256e-1 4.416974188230e-1 5.041317496007e-1 1.755803443553e-1 5.094113113083e-1 4.705787717068e-2 3.318700564565e-2 2.000517961143e-3 3.495353735191e-2 4.759933225177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997503812160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805479202901e-1 5.174054048443e-1 4.439824467933e-1 7.618266029942e-1 4.440547214285e-1 5.065393128632e-1 1.713304743528e-1 5.083480035018e-1 4.680946208598e-2 3.276144277865e-2 1.640542653406e-3 3.441785234530e-2 4.783962522886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020191048292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972207263574e-1 5.069041005907e-1 4.660948798499e-1 7.625125713142e-1 4.522889094298e-1 5.024599218367e-1 1.804324823061e-1 4.877368821329e-1 4.987943294821e-2 3.478541518914e-2 5.138475235604e-3 2.882452738210e-2 4.591272371921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993112529315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748027053160e-1 5.196072275533e-1 4.361185895672e-1 7.519794947978e-1 4.523079351789e-1 5.120785967861e-1 1.815814428324e-1 4.995185974518e-1 4.725855536885e-2 3.572978361481e-2 2.929411854209e-3 3.181681746567e-2 4.738337152775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017304038325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983680404321e-1 5.061862468464e-1 4.546716946061e-1 7.496950278050e-1 4.793859407802e-1 5.062472742059e-1 1.919997498514e-1 4.695790780908e-1 4.751429211996e-2 3.246632285659e-2 7.266746113221e-3 2.802161157261e-2 4.590201304443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998168376779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024832585935e-1 5.794670614357e-1 3.942940576851e-1 6.063692302858e-1 3.930187225293e-1 5.078436350734e-1 2.916715989715e-1 5.417001188952e-1 5.934839068784e-2 6.282521333987e-2 5.451264998187e-2 5.507701599036e-2 4.955742330917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017511105914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921417843498e-1 5.119631710839e-1 4.665640294499e-1 7.509229545882e-1 4.676759061731e-1 4.981318703323e-1 1.882136368056e-1 4.794955945197e-1 4.813729386029e-2 3.359665785674e-2 7.105402580461e-3 2.708642795297e-2 4.647637636099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979968010004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926114650927e-1 5.865866460350e-1 4.146141715702e-1 5.624861630976e-1 3.933631024580e-1 5.053331733842e-1 2.941364210862e-1 5.523126216159e-1 5.251646999547e-2 4.938827010081e-2 6.662724414702e-2 6.350456242345e-2 4.648769899752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995310890334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008400833107e-1 5.808747068732e-1 3.979215830019e-1 6.004487426148e-1 3.919033255847e-1 5.112149312601e-1 2.900131836663e-1 5.418921273394e-1 5.808399727744e-2 6.105874658541e-2 5.655007701523e-2 5.568692672346e-2 4.882245908090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016913890312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987632992911e-1 5.054760724412e-1 4.563171040545e-1 7.502768002831e-1 4.839518714793e-1 5.047491022914e-1 1.926912022622e-1 4.640449486449e-1 4.737437853366e-2 3.281890146510e-2 7.876558254122e-3 2.724266644913e-2 4.533098486214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994018812781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832867687458e-1 5.164514553633e-1 4.500847992184e-1 7.595828606229e-1 4.433463574912e-1 5.010776854104e-1 1.725687488530e-1 5.069315968249e-1 4.721775139610e-2 3.156692785028e-2 2.347290016484e-3 3.234367969575e-2 4.721289129248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991903291287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778133266066e-1 5.188039671057e-1 4.372812583315e-1 7.506643776768e-1 4.491310164454e-1 5.080227863885e-1 1.815982484764e-1 5.046241454029e-1 4.610976642587e-2 3.305006364256e-2 3.025409594367e-3 3.309887875992e-2 4.868004643005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995031511842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796616102223e-1 5.185985762236e-1 4.404256881923e-1 7.505242699235e-1 4.543699095838e-1 5.054327674626e-1 1.797480010559e-1 5.021934357115e-1 4.579023733341e-2 3.336076125832e-2 3.446045416361e-3 3.285221744554e-2 4.862799201336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994388584312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770677958901e-1 5.190378045704e-1 4.490668555614e-1 7.546389310755e-1 4.400524678869e-1 5.069750423198e-1 1.774346963970e-1 5.053376496655e-1 4.818429809028e-2 3.365451090649e-2 2.633488372056e-3 3.349189264876e-2 4.681315092817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993936614109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829041654277e-1 5.164378090710e-1 4.477117776921e-1 7.608207759373e-1 4.459559315258e-1 4.996780479182e-1 1.720400963593e-1 5.069046238331e-1 4.660900888893e-2 3.247920861010e-2 2.093062442876e-3 3.255083772839e-2 4.775126867420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995649476854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810034063970e-1 5.173067422368e-1 4.447942215435e-1 7.599115383910e-1 4.472398406872e-1 5.074301445739e-1 1.726812644601e-1 5.042290299306e-1 4.747443444369e-2 3.233561593845e-2 1.711142255631e-3 3.225950393702e-2 4.727259205914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994993844047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789646668911e-1 5.178780302924e-1 4.487768153349e-1 7.551510327351e-1 4.467796480265e-1 5.031871054200e-1 1.787636925345e-1 5.019522930979e-1 4.774574435906e-2 3.273647099136e-2 2.801812111030e-3 3.363383062957e-2 4.662270162334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019361392664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997131741471e-1 5.063803760414e-1 4.798280644738e-1 7.528544985312e-1 4.492476475750e-1 4.658677091335e-1 1.875723782168e-1 5.153887640133e-1 4.547276513917e-2 2.528724169518e-2 6.294732864586e-3 3.664414765544e-2 4.880989317759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996704328320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771157452900e-1 5.193504207263e-1 4.436329082100e-1 7.547800358959e-1 4.476611893407e-1 5.070763075996e-1 1.784175852987e-1 5.038308973731e-1 4.820854781784e-2 3.363494397571e-2 2.505182012166e-3 3.375742636278e-2 4.673313841758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994965957403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800423188272e-1 5.174942117121e-1 4.495820849214e-1 7.569013023183e-1 4.423567683451e-1 5.024562167488e-1 1.773667880527e-1 5.047281146821e-1 4.797614980415e-2 3.351307150539e-2 2.740113406957e-3 3.318703815779e-2 4.662177892146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019590418927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991439688366e-1 5.068792515288e-1 4.533161740711e-1 7.545732683421e-1 4.807433696673e-1 4.998257853314e-1 1.872535475150e-1 4.762063841372e-1 4.704820495815e-2 3.303364751345e-2 6.355395856801e-3 2.827496709863e-2 4.693645407006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996277549739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963043531042e-1 5.839842147741e-1 3.901190669319e-1 5.914206965612e-1 4.081930004047e-1 5.370796653498e-1 2.930843346707e-1 5.111144290491e-1 4.955995226816e-2 6.333770892546e-2 5.873805657260e-2 5.727257166689e-2 5.606949946076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997082967126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749057016718e-1 5.203795220546e-1 4.489290868251e-1 7.573081212017e-1 4.433221377812e-1 4.996023620976e-1 1.800884700200e-1 5.060104937353e-1 4.770004701243e-2 3.418770199568e-2 2.316870542332e-3 3.513253389357e-2 4.719991829452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009031064427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873336481783e-1 5.143194700955e-1 4.761445126704e-1 7.539085586195e-1 4.423143766781e-1 4.662777158577e-1 1.854314502548e-1 5.215639645072e-1 4.573854860685e-2 2.505697899406e-2 6.404606121149e-3 3.563500921733e-2 4.890222462663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973174803010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943679441009e-1 5.869436064164e-1 4.009173127071e-1 5.721538673733e-1 3.863981178012e-1 5.433479992639e-1 2.854025947044e-1 5.265388800756e-1 5.005971480744e-2 5.562826388466e-2 6.396657409697e-2 5.675907696259e-2 5.069085081575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037056012147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170433695011e-1 4.970590686784e-1 4.735616735678e-1 7.708632426445e-1 4.718961513827e-1 4.701936456423e-1 1.815019181486e-1 4.948914021920e-1 4.627424042688e-2 2.665308200627e-2 9.256737256984e-3 2.948178468130e-2 4.837969601775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021803649614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936074370180e-1 5.099865479607e-1 4.487294807855e-1 7.699842351881e-1 4.700582912350e-1 5.002436635328e-1 1.751826018200e-1 4.882029703554e-1 4.724176030150e-2 3.653481117365e-2 4.928387215992e-3 2.904434426576e-2 4.805911876205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005993503726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824011468596e-1 5.144247572313e-1 4.436499002399e-1 7.720947459090e-1 4.525737520156e-1 5.011774822338e-1 1.729633742965e-1 5.006203535847e-1 4.655168466546e-2 3.431633102192e-2 1.694813149306e-3 3.577801555244e-2 4.774714696607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999844471623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784951030825e-1 5.171227451502e-1 4.470379633667e-1 7.512978999655e-1 4.525178595584e-1 4.991686425096e-1 1.842872975978e-1 5.017062104264e-1 4.671578484314e-2 3.503587443918e-2 3.124473089329e-3 3.581979411836e-2 4.751482347554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993019780837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762970800260e-1 5.202425931445e-1 4.462372396135e-1 7.496845477302e-1 4.411208480756e-1 5.094519744475e-1 1.803899764447e-1 5.033812158981e-1 4.915431263362e-2 3.385405453292e-2 2.463875455865e-3 3.448090742282e-2 4.626115541114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984034811039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879931182028e-1 5.874375244897e-1 3.840945649758e-1 5.917924389263e-1 3.894246438566e-1 5.485537870734e-1 2.892454379594e-1 5.226634818069e-1 5.078938513616e-2 6.137203849869e-2 5.864555300859e-2 5.707195529652e-2 5.495088180813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980112337155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940695078899e-1 5.864600009605e-1 3.914304941322e-1 5.782961798005e-1 3.936732885142e-1 5.461709990945e-1 2.887733682529e-1 5.216844919037e-1 4.998408888449e-2 5.874455619334e-2 6.446310412945e-2 5.472270929672e-2 5.163954810297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014340850030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909807709117e-1 5.119431000745e-1 4.714229234174e-1 7.614673227345e-1 4.450395527709e-1 4.708873183315e-1 1.815150865882e-1 5.198118560747e-1 4.627257674925e-2 2.547177086128e-2 5.344028173756e-3 3.530041294325e-2 4.888413039884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996320208211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770843280944e-1 5.188602205824e-1 4.471584445309e-1 7.528333433052e-1 4.450513499610e-1 5.058431445816e-1 1.793661059261e-1 5.056064444385e-1 4.794767951072e-2 3.332949465371e-2 2.460526916054e-3 3.402534169480e-2 4.675378401514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997650565493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792306137840e-1 5.182322617250e-1 4.419513337641e-1 7.588624046751e-1 4.444077762757e-1 5.070858673700e-1 1.754197590098e-1 5.088923396948e-1 4.709123581387e-2 3.287350872745e-2 1.893108291339e-3 3.348585640985e-2 4.822449995157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012202670171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905405645240e-1 5.112538045369e-1 4.408375873471e-1 7.546234132401e-1 4.711411381119e-1 5.138474000220e-1 1.841139466728e-1 4.842639827652e-1 4.802966384993e-2 3.349804254230e-2 5.197505108760e-3 2.786561606529e-2 4.699000538450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994829193054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783614226230e-1 5.188648380816e-1 4.500858151495e-1 7.541950807015e-1 4.390932614220e-1 5.069533166600e-1 1.769902182087e-1 5.058123055077e-1 4.839342726841e-2 3.357559422425e-2 2.602495354587e-3 3.335424408617e-2 4.654717376624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994137355696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809315955753e-1 5.179717796336e-1 4.410657738871e-1 7.510659208075e-1 4.518036353345e-1 5.041609818577e-1 1.791571761546e-1 5.041690230485e-1 4.575222743550e-2 3.317652522017e-2 3.256644997071e-3 3.288200387321e-2 4.874406787183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979442000164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932061694561e-1 5.858241781071e-1 4.256956159582e-1 5.580381522621e-1 3.888984959335e-1 4.962114736835e-1 2.957142174642e-1 5.577113766500e-1 5.117267326981e-2 4.597764611660e-2 7.007172271344e-2 6.398417342750e-2 4.693610512228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016928627765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940309616232e-1 5.106423089784e-1 4.630219435437e-1 7.531154938105e-1 4.653654522377e-1 5.003719427976e-1 1.861794746516e-1 4.825790807438e-1 4.769330995786e-2 3.216127464373e-2 7.007078559690e-3 2.817780095408e-2 4.658250526355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997766028308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756343719613e-1 5.199016528008e-1 4.452386258298e-1 7.589370723646e-1 4.424950790862e-1 5.065871002008e-1 1.756379729349e-1 5.089541627509e-1 4.766619537645e-2 3.460846673997e-2 1.734251409696e-3 3.273388276767e-2 4.763719408538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002008593719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791463227318e-1 5.164877876340e-1 4.497223459312e-1 7.630972873824e-1 4.424822359104e-1 5.046168547409e-1 1.775068846957e-1 5.040162183545e-1 4.818887641532e-2 3.521059465977e-2 2.316924431076e-3 3.293910403995e-2 4.627715679225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995936601534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768283801645e-1 5.187193956796e-1 4.392455919427e-1 7.535966875695e-1 4.507292488844e-1 5.107263594423e-1 1.801251762213e-1 4.999406319820e-1 4.764103944325e-2 3.580377565563e-2 2.839062173133e-3 3.266754263892e-2 4.707370973691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018560165705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959441963425e-1 5.070043205232e-1 4.644311977292e-1 7.671104063249e-1 4.491488914657e-1 5.031443538732e-1 1.793525179630e-1 4.890423979659e-1 4.956501617271e-2 3.342648880166e-2 5.612392708070e-3 2.917640879433e-2 4.560157704122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002383254184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816665692787e-1 5.165670615361e-1 4.520830505471e-1 7.619038273557e-1 4.395328302477e-1 5.073610821787e-1 1.733506569345e-1 5.037129888774e-1 4.939870262447e-2 3.664556206400e-2 1.779619124719e-3 3.293372111704e-2 4.544758229822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997513595396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756460657514e-1 5.196940696126e-1 4.446859985886e-1 7.585957535944e-1 4.458429488844e-1 5.046531942719e-1 1.750138758465e-1 5.078926245364e-1 4.724457643854e-2 3.589993685356e-2 1.908582608510e-3 3.275183005614e-2 4.768413835327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014848704625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914513953474e-1 5.111232039637e-1 4.439031721756e-1 7.541049836483e-1 4.764157291341e-1 5.106858933056e-1 1.848145000486e-1 4.802342497521e-1 4.783369214649e-2 3.380202789874e-2 6.086742340313e-3 2.732009550504e-2 4.707301935930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998596930359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802531141887e-1 5.174156313057e-1 4.411330282597e-1 7.604298322852e-1 4.460674094125e-1 5.067565388763e-1 1.749204540531e-1 5.075598468923e-1 4.677304898933e-2 3.358501253889e-2 1.861753606098e-3 3.356566579640e-2 4.827559415509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998129964970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811132243518e-1 5.166225070357e-1 4.424704799348e-1 7.624583594285e-1 4.486027638647e-1 5.054341091799e-1 1.725951884319e-1 5.058826442230e-1 4.691349674769e-2 3.336942485562e-2 1.826897211965e-3 3.319978936915e-2 4.764108033568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998841816254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795463227041e-1 5.175599737667e-1 4.440384582187e-1 7.576109201519e-1 4.408509449432e-1 5.069550912515e-1 1.775844820334e-1 5.105472355681e-1 4.784947460987e-2 3.247412534333e-2 2.101063039760e-3 3.440889824845e-2 4.731482637476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986623918562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915106381024e-1 5.855461468399e-1 4.017683241025e-1 5.901469224022e-1 3.859233027672e-1 5.369566188982e-1 2.912465129058e-1 5.218157373173e-1 5.119470125610e-2 5.854042483221e-2 5.789261504491e-2 6.021021134154e-2 5.387176275121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975024076647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906411056894e-1 5.876517929799e-1 3.798111154369e-1 5.748406137211e-1 4.016222194029e-1 5.522293691462e-1 2.877560736761e-1 5.228377432482e-1 4.819465875456e-2 6.116158306782e-2 6.481072773691e-2 5.080840408393e-2 5.265866970288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016393409028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921050510936e-1 5.097566745201e-1 4.637958332857e-1 7.665278519431e-1 4.480007570961e-1 4.793139257776e-1 1.782327054137e-1 5.174944926691e-1 4.651864394870e-2 2.646695487926e-2 4.408046037277e-3 3.450361461441e-2 4.926885774956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995456148034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.742207084861e-1 5.204259025455e-1 4.491181675203e-1 7.522139883683e-1 4.428799833145e-1 5.011439817982e-1 1.796991816212e-1 5.088974872660e-1 4.752301909160e-2 3.505192320741e-2 2.423996416578e-3 3.469429392053e-2 4.716351447774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022410855443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016201449650e-1 5.054456335248e-1 4.612018760615e-1 7.654144867403e-1 4.564510024306e-1 4.809068705163e-1 1.755402926256e-1 5.121584147192e-1 4.628474163287e-2 2.687699587476e-2 3.516084586682e-3 3.690211800296e-2 5.009219376195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016334013151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983935016559e-1 5.075159801170e-1 4.422856772117e-1 7.645036936898e-1 4.693482332599e-1 5.107367194786e-1 1.765964244497e-1 4.845442538413e-1 4.863897816436e-2 3.339038024652e-2 3.823367034954e-3 2.942568409188e-2 4.713111990932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997543102149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780741085946e-1 5.180013683966e-1 4.484563822101e-1 7.611590650794e-1 4.390341504830e-1 5.063025089133e-1 1.767125455662e-1 5.057288250955e-1 4.849818415160e-2 3.418287689560e-2 2.252435528519e-3 3.293130610118e-2 4.620934513324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998596816969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795327216443e-1 5.175463408179e-1 4.413460669898e-1 7.633877348527e-1 4.495013463254e-1 5.042972138978e-1 1.723021813439e-1 5.069747899192e-1 4.672006842277e-2 3.455707954822e-2 1.723710138850e-3 3.260088315540e-2 4.810667991333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985601770247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846393255045e-1 5.878178780160e-1 4.026093492704e-1 5.865733248858e-1 3.846160549125e-1 5.344121120579e-1 2.982570897574e-1 5.211537757325e-1 5.160324622673e-2 5.977260550545e-2 5.956888711519e-2 6.038743885452e-2 5.419068240839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013640883160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970140791312e-1 5.077248738810e-1 4.507418233027e-1 7.553043455960e-1 4.676767475055e-1 5.025547198636e-1 1.832752393896e-1 4.869783159235e-1 4.740072683837e-2 3.262747473556e-2 5.204620319802e-3 2.960937873900e-2 4.752853793375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992510909828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772020519149e-1 5.196205460178e-1 4.427968321329e-1 7.531841498840e-1 4.449050039892e-1 5.076554778055e-1 1.785332371937e-1 5.053663148311e-1 4.793793419608e-2 3.310731251874e-2 2.652616106312e-3 3.270945716774e-2 4.683997606955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993053148517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769164350877e-1 5.186642166028e-1 4.501685342691e-1 7.544205178876e-1 4.370392210746e-1 5.012998480429e-1 1.798700067987e-1 5.116010324556e-1 4.778544093938e-2 3.228623375237e-2 2.707776584926e-3 3.340533336023e-2 4.688855166070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016772331833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952656220210e-1 5.086479828174e-1 4.447958941397e-1 7.514181348625e-1 4.785366280695e-1 5.092332873422e-1 1.893569843961e-1 4.777077068002e-1 4.733470402388e-2 3.368512381279e-2 6.980801858709e-3 2.684118272674e-2 4.696827896251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974320675633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874329958115e-1 5.880293850540e-1 3.830318179962e-1 5.666501163847e-1 4.096886367584e-1 5.488932885992e-1 2.966156989369e-1 5.161400422218e-1 4.817002381651e-2 6.094000312517e-2 6.615222914089e-2 5.097455716632e-2 5.160188062164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015160752849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928206617989e-1 5.101677847746e-1 4.640392998681e-1 7.591613340959e-1 4.455015027608e-1 4.808251176646e-1 1.801441157712e-1 5.200630886310e-1 4.655658117270e-2 2.646153204617e-2 4.837174448848e-3 3.562658692024e-2 4.895597289552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997536973666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792892334383e-1 5.182822468481e-1 4.442055930092e-1 7.564173774013e-1 4.426193139213e-1 5.062275577580e-1 1.789182210376e-1 5.053656716260e-1 4.811030751003e-2 3.340439438582e-2 2.656940886312e-3 3.494443022912e-2 4.709568561532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994605955758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777487859750e-1 5.189748851866e-1 4.443505370907e-1 7.589569505560e-1 4.449744973904e-1 5.088004289782e-1 1.733081075133e-1 5.059042940478e-1 4.768114306675e-2 3.234191924982e-2 1.799710520864e-3 3.263059749914e-2 4.713409868332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998474793584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809257490999e-1 5.169161584479e-1 4.475344527624e-1 7.586258359994e-1 4.451976576439e-1 5.015268162996e-1 1.775480472347e-1 5.065728841723e-1 4.673972677695e-2 3.272217488193e-2 2.609570402984e-3 3.363625405407e-2 4.791946580781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999645889753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809502665068e-1 5.164599315160e-1 4.534387198057e-1 7.556653295920e-1 4.433358112693e-1 4.967904752408e-1 1.796593893757e-1 5.077236528544e-1 4.736584813167e-2 3.275014837289e-2 3.301348076722e-3 3.507322686467e-2 4.713174214672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018535466139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954157210796e-1 5.080066001182e-1 4.808844601296e-1 7.518908096414e-1 4.470299682137e-1 4.650458042855e-1 1.889573143548e-1 5.193178374557e-1 4.539464588794e-2 2.518051783107e-2 6.691916339697e-3 3.623165977660e-2 4.848821102467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993970051496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799047539756e-1 5.182325794194e-1 4.398195413500e-1 7.508505016520e-1 4.478626019974e-1 5.054379998331e-1 1.791537907865e-1 5.075612623741e-1 4.620700071480e-2 3.290732816937e-2 2.835034573382e-3 3.425599580025e-2 4.894166085069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994631122131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795349033740e-1 5.180585800402e-1 4.463957311903e-1 7.590044614438e-1 4.409568287002e-1 5.071452625147e-1 1.727336658093e-1 5.087310686384e-1 4.788458444598e-2 3.237690898174e-2 1.924274020013e-3 3.295548828582e-2 4.692936468677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998315347633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811182603756e-1 5.163423829811e-1 4.522955636442e-1 7.597330659445e-1 4.456009234666e-1 5.007869158357e-1 1.763477466251e-1 5.025667563328e-1 4.784275645837e-2 3.227476775069e-2 2.682716980120e-3 3.434576714988e-2 4.637772408833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997477458217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815847702168e-1 5.168182346809e-1 4.446908007134e-1 7.598269292282e-1 4.446690957163e-1 5.047765732814e-1 1.750330365382e-1 5.076604377882e-1 4.727553593935e-2 3.208448729564e-2 2.623460707437e-3 3.309223877638e-2 4.734185733497e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993136383845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206898896489e0 4.050980139385e-1 1.169250949261e0 1.137252782220e0 1.872440602706e0 1.454348066240e-1 7.725413675885e-2 -6.856022476621e-2 5.263574265564e-3 1.694447252976e-2 1.262185508202e-2 9.658050902322e-3 3.578467834557e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992693289711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213662879925e0 4.012085501264e-1 1.693390115806e0 1.131077511259e0 1.358473846093e0 -1.440653541340e-2 7.378553613129e-2 8.829195923716e-2 3.922625683219e-3 1.126138427841e-2 1.251685767364e-2 1.479975801706e-2 4.708800894054e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984999450560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204408094389e0 4.068978322822e-1 1.698537285819e0 1.126714272146e0 1.346960644573e0 -1.334891856565e-2 7.464783189515e-2 9.292967215876e-2 3.812159411750e-3 1.134611722065e-2 1.266209852398e-2 1.492943740811e-2 4.502923297270e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997075191435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214327668481e0 4.010413168058e-1 1.172627610438e0 1.141283530410e0 1.873026770533e0 1.406064904009e-1 7.585403521830e-2 -6.933963243393e-2 5.175597948952e-3 1.706124720858e-2 1.229807034360e-2 9.666534988467e-3 3.445951092149e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992211911376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219999225260e0 3.979376130202e-1 1.688990587551e0 1.139824166307e0 1.346665604800e0 -1.258987737904e-2 7.521829731825e-2 8.900101580433e-2 4.014673549607e-3 1.113760631885e-2 1.255748296547e-2 1.469398330090e-2 4.761532559416e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990382765954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210840998987e0 4.024318265443e-1 1.697796316313e0 1.126618828248e0 1.348729622378e0 -1.331749232427e-2 7.574456725093e-2 9.377667497530e-2 4.163121090848e-3 1.117951511995e-2 1.283538807338e-2 1.477750810681e-2 4.805891191444e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994839255136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227190202018e0 3.946807820539e-1 1.170971899599e0 1.139359922077e0 1.869922820615e0 1.395993907106e-1 7.429537114754e-2 -6.800967189535e-2 4.926151726133e-3 1.656545595365e-2 1.255277315859e-2 9.154039465421e-3 3.630118505307e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992939436958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217526946436e0 4.012426266195e-1 1.658666143561e0 1.125967185389e0 1.392338135518e0 -4.868724005622e-3 7.635999910377e-2 7.765605688383e-2 3.767310588659e-3 1.149555360706e-2 1.245039832252e-2 1.550259484278e-2 4.835210091466e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.956277784467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167976089743e0 4.269850249640e-1 1.134447960983e0 1.110344952982e0 1.843654771998e0 1.834513230714e-1 8.618107252313e-2 -4.783488207707e-2 5.283476468231e-3 1.733531919193e-2 1.482884685121e-2 9.515510460858e-3 4.108317308887e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987929089968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210518781509e0 4.047059645423e-1 1.665625552245e0 1.122181229853e0 1.377981812520e0 -5.041524914892e-3 7.985280474186e-2 8.365383827337e-2 3.930137091809e-3 1.152632465718e-2 1.244092420684e-2 1.564581779281e-2 4.907427450741e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979377116528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202690453192e0 4.088835257157e-1 1.679497896835e0 1.116614848644e0 1.367446986785e0 -7.022150747902e-3 7.723367527363e-2 8.665859695658e-2 3.708658628570e-3 1.147130420208e-2 1.256568911710e-2 1.520731452512e-2 4.420317401976e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977962802128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193158296550e0 4.131146081333e-1 1.699793181695e0 1.114692047762e0 1.336388498185e0 -9.552116886175e-3 7.919277927785e-2 1.026251857595e-1 4.080030455242e-3 1.135793191687e-2 1.322001798093e-2 1.507595584807e-2 4.816385450112e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.972558515549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192388702428e0 4.144215702874e-1 1.683412207658e0 1.112845148159e0 1.345778481535e0 -6.331371526580e-3 7.953539645833e-2 1.020550544654e-1 4.063512168373e-3 1.149263131750e-2 1.305651917112e-2 1.515557327967e-2 4.685090148258e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967794137001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180821960075e0 4.201362788926e-1 1.677840303313e0 1.110320349604e0 1.343356190698e0 -1.249929321700e-3 8.126780655548e-2 1.061876123937e-1 4.098854365076e-3 1.148515205410e-2 1.359272112913e-2 1.510442258265e-2 4.832414661096e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002759345024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236258961153e0 3.894802482306e-1 1.695518777267e0 1.144644299373e0 1.358185347227e0 -1.806920873598e-2 7.103139564152e-2 7.952983912513e-2 3.871846138679e-3 1.098658335027e-2 1.213018207472e-2 1.447693007300e-2 4.714144106407e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986434361468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213358795549e0 4.017787662994e-1 1.168827921729e0 1.127094315345e0 1.858199314398e0 1.516342785025e-1 7.740332563531e-2 -6.005062831032e-2 5.215600927024e-3 1.664519507286e-2 1.321165251278e-2 9.172961666564e-3 3.942862139688e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984240589294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207972201763e0 4.045782651657e-1 1.168844547682e0 1.129295971572e0 1.856364359474e0 1.539141771422e-1 7.639176672471e-2 -6.142874422104e-2 5.230360759200e-3 1.653257006365e-2 1.333934485183e-2 9.258878244108e-3 3.946890072898e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969485282586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183135254895e0 4.185672683648e-1 1.673047575215e0 1.121026570222e0 1.339957153295e0 5.963016336218e-5 7.979824098711e-2 1.048125975376e-1 4.188203840078e-3 1.155704649772e-2 1.348605999796e-2 1.504015756910e-2 4.809524001431e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.748057422386e-2" y3="-2.021056675452e-2" z3="5.194180932732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186692463033e0" y3="6.842831744926e-1" z3="-4.176165087739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.157067176166e0" y3="2.124968168595e0" z3="-2.998793287231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.501059910431e-2" y3="2.882691432841e0" z3="6.299996903136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523288909660e0" y3="-6.863073045377e-3" z3="9.331666329408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275400808698e0" y3="6.804920925391e-1" z3="-1.990795730164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283322579806e0" y3="2.184562270061e0" z3="-1.220795684807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517290457917e0" y3="2.866194431889e0" z3="2.063691545821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957577364146e0" y3="1.529417418283e-2" z3="7.189225667910e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716970234946e0" y3="7.201662833501e-1" z3="5.296423919072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692352773013e0" y3="2.142357466848e0" z3="7.623085714936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907861307805e0" y3="2.890750084993e0" z3="-1.435869640208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381865217196e0" y3="-1.517001486662e-2" z3="-1.635604794931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185814217319e0" y3="6.892680066995e-1" z3="-7.762835381577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208333190543e0" y3="2.142355144684e0" z3="-3.084501456610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401617202567e0" y3="2.880713306044e0" z3="5.242861113877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881240195186e0" y3="-1.749242635875e-2" z3="1.121224508494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647550516407e0" y3="6.850843661314e-1" z3="-2.141987259371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655634444843e0" y3="2.191437561221e0" z3="-8.488122079198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866233356837e0" y3="2.859128697022e0" z3="3.444805347276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230199612137e1" y3="-1.021284766578e-2" z3="1.975015389567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106670228380e1" y3="7.021797568899e-1" z3="2.029965587594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106430507431e1" y3="2.142713426473e0" z3="3.245339917132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227256322823e1" y3="2.866683998228e0" z3="3.560388324561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471716403344e1" y3="1.315777935396e-2" z3="-2.353443378998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351468384926e1" y3="6.955673661887e-1" z3="9.347162922926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347477188852e1" y3="2.153270853895e0" z3="-6.934803082876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475094974675e1" y3="2.900725547690e0" z3="-9.074079541600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724162261223e1" y3="-2.701177942769e-2" z3="-2.800748452976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594226378713e1" y3="7.392236771761e-1" z3="-3.377884239721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599554669470e1" y3="2.162303001014e0" z3="-5.432860471985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719399984996e1" y3="2.828102573323e0" z3="2.519411576197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969624848418e1" y3="1.566441045110e-2" z3="5.377469955772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846777193477e1" y3="7.301022437914e-1" z3="-5.985287478196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842525874433e1" y3="2.106114457809e0" z3="-5.700646258178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965526306195e1" y3="2.860034330411e0" z3="-2.312280509288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.453410422657e-2" y3="4.241564546223e0" z3="2.911490783494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234507906144e0" y3="4.951818948303e0" z3="3.120797605586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232769686935e0" y3="6.380189749472e0" z3="4.317548884989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.385785227709e-3" y3="7.091371092179e0" z3="4.449930023964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495133940316e0" y3="4.275395891126e0" z3="3.744106161905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251867391816e0" y3="4.976640538206e0" z3="4.077063406799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235731433567e0" y3="6.373886484956e0" z3="4.394139945837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469652635774e0" y3="7.106429694137e0" z3="3.426676871142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937582470705e0" y3="4.290434738192e0" z3="2.438724926935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718562031885e0" y3="4.981421457940e0" z3="3.957492407984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726738383492e0" y3="6.402427877852e0" z3="3.159731030954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922976346313e0" y3="7.072080722806e0" z3="7.510590406169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388143588558e0" y3="4.249050213977e0" z3="2.530439486142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151079354012e0" y3="4.968799198838e0" z3="2.541502951261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162511145127e0" y3="6.389505550566e0" z3="1.678549974334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386337455677e0" y3="7.059716562011e0" z3="6.988987824990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845727434627e0" y3="4.263814759855e0" z3="4.967209741566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615176082208e0" y3="4.965429222326e0" z3="4.012075770927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609579111630e0" y3="6.369780516854e0" z3="2.711370292032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849942262680e0" y3="7.056063364706e0" z3="2.150935154101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229313026494e1" y3="4.260941576575e0" z3="4.898227565810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107221510478e1" y3="4.976799521304e0" z3="5.618906187925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105754874941e1" y3="6.394556402159e0" z3="4.242515670622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230351714320e1" y3="7.118183408616e0" z3="3.541793472163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475594851510e1" y3="4.306212813935e0" z3="2.844399245139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353994042095e1" y3="4.987367945721e0" z3="4.429924402402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353967165734e1" y3="6.399325547087e0" z3="4.557475544360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477019868204e1" y3="7.098590631217e0" z3="3.483672485899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721962925189e1" y3="4.262670327221e0" z3="1.147934658604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598588487720e1" y3="4.988150543140e0" z3="2.209607157936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597593220106e1" y3="6.388162020902e0" z3="2.274792402893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718368943689e1" y3="7.120535486654e0" z3="-1.017598404329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967527236314e1" y3="4.263328346925e0" z3="1.521710601969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843498289409e1" y3="4.932536463106e0" z3="1.592219808822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847856451932e1" y3="6.370821547426e0" z3="-5.339356032494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968522682155e1" y3="7.100565002449e0" z3="2.862918008960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.360162922015e-2" y3="8.488270232789e0" z3="2.968820392725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231608925431e0" y3="9.217650462877e0" z3="2.918498973766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231806100767e0" y3="1.065294963930e1" z3="2.263635663355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.989877634772e-2" y3="1.137833963927e1" z3="8.621050586892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444230197477e0" y3="8.473296581351e0" z3="1.745329871783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198888714648e0" y3="9.172642978110e0" z3="-3.988594894539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225879295894e0" y3="1.065327050955e1" z3="-1.702606186514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488559402748e0" y3="1.136073737334e1" z3="8.499561438085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894277234463e0" y3="8.470659562041e0" z3="-3.415546532860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633781040359e0" y3="9.220211474160e0" z3="-2.056906618858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686140603091e0" y3="1.065823719125e1" z3="6.977254709126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912836011533e0" y3="1.134202517648e1" z3="2.162755239251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411398217459e0" y3="8.487066830640e0" z3="-2.347840569292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149492927526e0" y3="9.250377948333e0" z3="-3.544700948589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149997214827e0" y3="1.065338335675e1" z3="8.215430278325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363358363890e0" y3="1.131923933047e1" z3="2.488167581091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836342562650e0" y3="8.465751711548e0" z3="-1.770403784224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621861043338e0" y3="9.227599550081e0" z3="5.245923832340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612855708246e0" y3="1.059640314489e1" z3="1.828799847538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857082463290e0" y3="1.131571728113e1" z3="2.254512397349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232094574155e1" y3="8.459069499028e0" z3="2.758874753528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110964015836e1" y3="9.210489651339e0" z3="-2.870973649662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108210293999e1" y3="1.064739838786e1" z3="2.911126385388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228524609239e1" y3="1.134643554687e1" z3="1.027058100423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479463367107e1" y3="8.499171179418e0" z3="1.174219593956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356103650953e1" y3="9.140135320679e0" z3="-2.338090620496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353928717633e1" y3="1.069126072752e1" z3="-2.415852234483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477415892376e1" y3="1.138002388829e1" z3="4.313227091741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721543836777e1" y3="8.553178806117e0" z3="1.470913214303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598490229835e1" y3="9.236553365583e0" z3="1.005291065019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598761130322e1" y3="1.066581739481e1" z3="4.554624506890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722631007201e1" y3="1.133635976710e1" z3="1.143481696830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966152238995e1" y3="8.506536911411e0" z3="2.933565855203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842750095114e1" y3="9.226137367935e0" z3="2.389229215777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843103851702e1" y3="1.065024154159e1" z3="2.493367121996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967014004673e1" y3="1.136297527941e1" z3="2.620371781429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.234973959466e-3" y3="1.275732992925e1" z3="3.037012462355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206632017876e0" y3="1.349952754930e1" z3="1.496847040836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222787214779e0" y3="1.490325956466e1" z3="3.862934270457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.016719392046e-2" y3="1.562566052519e1" z3="-3.432552737494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493003028674e0" y3="1.275496291392e1" z3="1.508160697704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262972253869e0" y3="1.344389304286e1" z3="-2.268759463852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284399304283e0" y3="1.491414601535e1" z3="-3.454934073127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495468363152e0" y3="1.562550121677e1" z3="6.355636869750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913533522811e0" y3="1.275628016450e1" z3="3.628629984486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691785110286e0" y3="1.346770583617e1" z3="2.784318492245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686101617515e0" y3="1.490454298188e1" z3="2.512237152542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919008395543e0" y3="1.560281039677e1" z3="3.218688900880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375132187147e0" y3="1.274236510758e1" z3="3.854930757698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151437463295e0" y3="1.345875089062e1" z3="4.085863284009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155917433301e0" y3="1.487565874002e1" z3="3.535847456281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379060661562e0" y3="1.554959927660e1" z3="2.042158985556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847933612760e0" y3="1.272817391786e1" z3="3.026794925280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600730780733e0" y3="1.344715212364e1" z3="3.298408615316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584300472078e0" y3="1.484729355860e1" z3="1.973167584155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807830693161e0" y3="1.556863585280e1" z3="-1.857195415549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229455229215e1" y3="1.274037129123e1" z3="3.081740120281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106558715280e1" y3="1.341962652884e1" z3="2.767851823295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109221410832e1" y3="1.482483786239e1" z3="-9.684771289733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233324479037e1" y3="1.556308916956e1" z3="3.451980404737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473141559961e1" y3="1.277692394776e1" z3="1.988453361909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352797994073e1" y3="1.346700181355e1" z3="2.896268973379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352080023792e1" y3="1.489956281370e1" z3="2.215047059865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476939247920e1" y3="1.562864928128e1" z3="2.791796088316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725268903158e1" y3="1.277575699892e1" z3="-8.676201543642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596331917741e1" y3="1.352100210421e1" z3="-2.732424896177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599343582267e1" y3="1.493959754894e1" z3="2.911772056701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721653679143e1" y3="1.562169310394e1" z3="3.278946027774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968106632307e1" y3="1.278665015830e1" z3="2.540248102521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847674388079e1" y3="1.350718008504e1" z3="2.091484095182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845986468733e1" y3="1.490369825162e1" z3="2.661978399649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969006583248e1" y3="1.561250814911e1" z3="2.047297352756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.381139835688e-3" y3="1.709575323541e1" z3="-1.615936212139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229460439324e0" y3="1.776512722842e1" z3="2.239599969691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212419703893e0" y3="1.917337231673e1" z3="2.796714230899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.595353952547e-2" y3="1.986773016484e1" z3="2.111310769020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481681677004e0" y3="1.702890233637e1" z3="1.722833098944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273580991237e0" y3="1.777014407656e1" z3="1.024710018886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269497045094e0" y3="1.915070163414e1" z3="2.101927520222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510613868615e0" y3="1.986096920204e1" z3="2.282733420402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908156441601e0" y3="1.700268283409e1" z3="2.633817237042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710628243454e0" y3="1.772900418447e1" z3="2.905354293535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724338556218e0" y3="1.915379279249e1" z3="2.573572359814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952342633873e0" y3="1.987201645103e1" z3="1.904038460225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400144935055e0" y3="1.697358947827e1" z3="-1.501995338984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124413354560e0" y3="1.772811008206e1" z3="-6.781490193908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169163310920e0" y3="1.917058791744e1" z3="1.378492701710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388520313426e0" y3="1.984991960595e1" z3="1.015035469438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847841007649e0" y3="1.702715073086e1" z3="-1.411094687915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640750496127e0" y3="1.772895934366e1" z3="3.475849345694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631330395681e0" y3="1.912681504838e1" z3="9.331089459207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859486130223e0" y3="1.983221521325e1" z3="1.371690754398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230112300509e1" y3="1.698407603406e1" z3="-2.893654664629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105777033990e1" y3="1.771812166831e1" z3="-4.330909411209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108123986195e1" y3="1.912057284226e1" z3="9.077616456501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231244899254e1" y3="1.984710153294e1" z3="1.115787352019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478782219851e1" y3="1.702433698479e1" z3="1.965061956191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358204196757e1" y3="1.773895322953e1" z3="-1.982491745241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354243332319e1" y3="1.917560671483e1" z3="3.428484773312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475351056798e1" y3="1.987345352454e1" z3="4.221442260720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722281987185e1" y3="1.703634650349e1" z3="3.710227822076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599571184891e1" y3="1.773773482421e1" z3="2.869623100651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600156738887e1" y3="1.915517342089e1" z3="1.226995264169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721506984643e1" y3="1.983250048123e1" z3="8.888375827698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968651680475e1" y3="1.704733882430e1" z3="2.715764338318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845294889565e1" y3="1.774841660686e1" z3="3.565539292647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844658181649e1" y3="1.915756905334e1" z3="2.663446154162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967480319248e1" y3="1.987675719846e1" z3="2.244848780695e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.107557611947e-1" y3="1.648772252826e1" z3="-1.500239003780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672443883930e0" y3="1.730541453281e1" z3="-1.368531132350e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302826033036e1" y3="1.734232641348e1" z3="-1.500826746073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399471354000e0" y3="1.409524838094e1" z3="-1.534995334656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043092573064e1" y3="1.508746514893e1" z3="-1.400418483056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658530378912e1" y3="1.321145613890e1" z3="-1.311802982763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.188836676911e0" y3="9.841353515442e0" z3="-1.371377027387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883294735022e0" y3="8.911386683319e0" z3="-1.554235144085e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354597323114e1" y3="9.916967560836e0" z3="-1.455630124039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110456731176e0" y3="8.786872019153e0" z3="-1.520836775198e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042844256344e1" y3="8.776531267012e0" z3="-1.492966859482e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786937015825e1" y3="6.738881031285e0" z3="-1.324882720353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.803600721394e0" y3="2.582672768169e0" z3="-1.513096475061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490836897645e0" y3="2.625185230156e0" z3="-1.462862886489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400457036593e1" y3="2.634021248075e0" z3="-1.345298903279e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305757430633e0" y3="1.472969563285e0" z3="-1.411180267575e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.746501921873e0" y3="1.510567520870e0" z3="-1.394194635579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660141154661e1" y3="2.822490447950e-1" z3="-1.548922289097e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0175,-.0202,.0519;-1.1867,.6843,-.0418;-1.1571,2.125,-.2999;.035,2.8827,.063;2.5233,-.0069,.0933;1.2754,.6805,-.1991;1.2833,2.1846,-.1221;2.5173,2.8662,.2064;4.9576,.0153,.0719;3.717,.7202,.053;3.6924,2.1424,.0762;4.9079,2.8908,-.1436;7.3819,-.0152,-.0164;6.1858,.6893,-.0776;6.2083,2.1424,-.3085;7.4016,2.8807,.0524;9.8812,-.0175,.1121;8.6476,.6851,-.2142;8.6556,2.1914,-.0849;9.8662,2.8591,.3445;12.302,-.0102,.1975;11.0667,.7022,.203;11.0643,2.1427,.3245;12.2726,2.8667,.356;14.7172,.0132,-.0235;13.5147,.6956,.0935;13.4748,2.1533,-.0693;14.7509,2.9007,-.0907;17.2416,-.027,-.2801;15.9423,.7392,-.3378;15.9955,2.1623,-.0543;17.194,2.8281,.0252;19.6962,.0157,.0538;18.4678,.7301,-.0599;18.4253,2.1061,-.057;19.6553,2.86,-.2312;.0145,4.2416,.2911;-1.2345,4.9518,.3121;-1.2328,6.3802,.4318;-.0074,7.0914,.445;2.4951,4.2754,.3744;1.2519,4.9766,.4077;1.2357,6.3739,.4394;2.4697,7.1064,.3427;4.9376,4.2904,.2439;3.7186,4.9814,.3957;3.7267,6.4024,.316;4.923,7.0721,.0751;7.3881,4.2491,.253;6.1511,4.9688,.2542;6.1625,6.3895,.1679;7.3863,7.0597,.0699;9.8457,4.2638,.4967;8.6152,4.9654,.4012;8.6096,6.3698,.2711;9.8499,7.0561,.2151;12.2931,4.2609,.4898;11.0722,4.9768,.5619;11.0575,6.3946,.4243;12.3035,7.1182,.3542;14.7559,4.3062,.2844;13.5399,4.9874,.443;13.5397,6.3993,.4557;14.7702,7.0986,.3484;17.2196,4.2627,.1148;15.9859,4.9882,.221;15.9759,6.3882,.2275;17.1837,7.1205,-.1018;19.6753,4.2633,.1522;18.435,4.9325,.1592;18.4786,6.3708,-.0534;19.6852,7.1006,.2863;-.0336,8.4883,.2969;-1.2316,9.2177,.2918;-1.2318,10.6529,.2264;-.0199,11.3783,.0862;2.4442,8.4733,.1745;1.1989,9.1726,-.0399;1.2259,10.6533,-.1703;2.4886,11.3607,.085;4.8943,8.4707,-.3416;3.6338,9.2202,-.2057;3.6861,10.6582,.0698;4.9128,11.342,.2163;7.4114,8.4871,-.2348;6.1495,9.2504,-.3545;6.15,10.6534,.0822;7.3634,11.3192,.2488;9.8363,8.4658,-.177;8.6219,9.2276,.0525;8.6129,10.5964,.1829;9.8571,11.3157,.2255;12.3209,8.4591,.0276;11.1096,9.2105,-.2871;11.0821,10.6474,.0291;12.2852,11.3464,.1027;14.7946,8.4992,.1174;13.561,9.1401,-.2338;13.5393,10.6913,-.2416;14.7742,11.38,.0431;17.2154,8.5532,.1471;15.9849,9.2366,.1005;15.9876,10.6658,.0455;17.2263,11.3364,.1143;19.6615,8.5065,.2934;18.4275,9.2261,.2389;18.431,10.6502,.2493;19.6701,11.363,.262;-.0052,12.7573,.0304;-1.2066,13.4995,.1497;-1.2228,14.9033,.0386;-.0102,15.6257,-.3433;2.493,12.755,.1508;1.263,13.4439,-.2269;1.2844,14.9141,-.3455;2.4955,15.6255,.0636;4.9135,12.7563,.3629;3.6918,13.4677,.2784;3.6861,14.9045,.2512;4.919,15.6028,.3219;7.3751,12.7424,.3855;6.1514,13.4588,.4086;6.1559,14.8757,.3536;7.3791,15.5496,.2042;9.8479,12.7282,.3027;8.6007,13.4472,.3298;8.5843,14.8473,.1973;9.8078,15.5686,-.1857;12.2946,12.7404,.3082;11.0656,13.4196,.2768;11.0922,14.8248,-.0968;12.3332,15.5631,.0345;14.7314,12.7769,.1988;13.528,13.467,.2896;13.5208,14.8996,.2215;14.7694,15.6286,.2792;17.2527,12.7758,-.0868;15.9633,13.521,-.0273;15.9934,14.9396,.2912;17.2165,15.6217,.3279;19.6811,12.7867,.254;18.4767,13.5072,.2091;18.4599,14.9037,.2662;19.6901,15.6125,.2047;.0064,17.0958,-.1616;-1.2295,17.7651,.224;-1.2124,19.1734,.2797;.026,19.8677,.2111;2.4817,17.0289,.1723;1.2736,17.7701,.1025;1.2695,19.1507,.2102;2.5106,19.861,.2283;4.9082,17.0027,.2634;3.7106,17.729,.2905;3.7243,19.1538,.2574;4.9523,19.872,.1904;7.4001,16.9736,-.1502;6.1244,17.7281,-.0678;6.1692,19.1706,.1378;7.3885,19.8499,.1015;9.8478,17.0272,-.0141;8.6408,17.729,.0348;8.6313,19.1268,.0933;9.8595,19.8322,.1372;12.3011,16.9841,-.2894;11.0578,17.7181,-.0433;11.0812,19.1206,.0908;12.3124,19.8471,.1116;14.7878,17.0243,.1965;13.582,17.739,-.1982;13.5424,19.1756,.0343;14.7535,19.8735,.0422;17.2228,17.0363,.371;15.9957,17.7377,.287;16.0016,19.1552,.1227;17.2151,19.8325,.0889;19.6865,17.0473,.2716;18.4529,17.7484,.3566;18.4466,19.1576,.2663;19.6748,19.8768,.2245;-.1108,16.4877,-1.5002;6.6724,17.3054,-1.3685;13.0283,17.3423,-1.5008;1.3995,14.0952,-1.535;10.4309,15.0875,-1.4004;16.5853,13.2115,-1.3118;1.1888,9.8414,-1.3714;6.8833,8.9114,-1.5542;13.546,9.917,-1.4556;4.1105,8.7869,-1.5208;10.4284,8.7765,-1.493;17.8694,6.7389,-1.3249;-1.8036,2.5827,-1.5131;5.4908,2.6252,-1.4629;14.0046,2.634,-1.3453;1.3058,1.473,-1.4112;8.7465,1.5106,-1.3942;16.6014,.2822,-1.5489;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="123">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.748057422386e-2" y3="-2.021056675452e-2" z3="5.194180932732e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186692463033e0" y3="6.842831744926e-1" z3="-4.176165087739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.157067176166e0" y3="2.124968168595e0" z3="-2.998793287231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.501059910431e-2" y3="2.882691432841e0" z3="6.299996903136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523288909660e0" y3="-6.863073045377e-3" z3="9.331666329408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275400808698e0" y3="6.804920925391e-1" z3="-1.990795730164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283322579806e0" y3="2.184562270061e0" z3="-1.220795684807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517290457917e0" y3="2.866194431889e0" z3="2.063691545821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957577364146e0" y3="1.529417418283e-2" z3="7.189225667910e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716970234946e0" y3="7.201662833501e-1" z3="5.296423919072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692352773013e0" y3="2.142357466848e0" z3="7.623085714936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907861307805e0" y3="2.890750084993e0" z3="-1.435869640208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381865217196e0" y3="-1.517001486662e-2" z3="-1.635604794931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185814217319e0" y3="6.892680066995e-1" z3="-7.762835381577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208333190543e0" y3="2.142355144684e0" z3="-3.084501456610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401617202567e0" y3="2.880713306044e0" z3="5.242861113877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881240195186e0" y3="-1.749242635875e-2" z3="1.121224508494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647550516407e0" y3="6.850843661314e-1" z3="-2.141987259371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655634444843e0" y3="2.191437561221e0" z3="-8.488122079198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866233356837e0" y3="2.859128697022e0" z3="3.444805347276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230199612137e1" y3="-1.021284766578e-2" z3="1.975015389567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106670228380e1" y3="7.021797568899e-1" z3="2.029965587594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106430507431e1" y3="2.142713426473e0" z3="3.245339917132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227256322823e1" y3="2.866683998228e0" z3="3.560388324561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471716403344e1" y3="1.315777935396e-2" z3="-2.353443378998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351468384926e1" y3="6.955673661887e-1" z3="9.347162922926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347477188852e1" y3="2.153270853895e0" z3="-6.934803082876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475094974675e1" y3="2.900725547690e0" z3="-9.074079541600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724162261223e1" y3="-2.701177942769e-2" z3="-2.800748452976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594226378713e1" y3="7.392236771761e-1" z3="-3.377884239721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599554669470e1" y3="2.162303001014e0" z3="-5.432860471985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719399984996e1" y3="2.828102573323e0" z3="2.519411576197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969624848418e1" y3="1.566441045110e-2" z3="5.377469955772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846777193477e1" y3="7.301022437914e-1" z3="-5.985287478196e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842525874433e1" y3="2.106114457809e0" z3="-5.700646258178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965526306195e1" y3="2.860034330411e0" z3="-2.312280509288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.453410422657e-2" y3="4.241564546223e0" z3="2.911490783494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234507906144e0" y3="4.951818948303e0" z3="3.120797605586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232769686935e0" y3="6.380189749472e0" z3="4.317548884989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.385785227709e-3" y3="7.091371092179e0" z3="4.449930023964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495133940316e0" y3="4.275395891126e0" z3="3.744106161905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251867391816e0" y3="4.976640538206e0" z3="4.077063406799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235731433567e0" y3="6.373886484956e0" z3="4.394139945837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469652635774e0" y3="7.106429694137e0" z3="3.426676871142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937582470705e0" y3="4.290434738192e0" z3="2.438724926935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718562031885e0" y3="4.981421457940e0" z3="3.957492407984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726738383492e0" y3="6.402427877852e0" z3="3.159731030954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922976346313e0" y3="7.072080722806e0" z3="7.510590406169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388143588558e0" y3="4.249050213977e0" z3="2.530439486142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151079354012e0" y3="4.968799198838e0" z3="2.541502951261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162511145127e0" y3="6.389505550566e0" z3="1.678549974334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386337455677e0" y3="7.059716562011e0" z3="6.988987824990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845727434627e0" y3="4.263814759855e0" z3="4.967209741566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615176082208e0" y3="4.965429222326e0" z3="4.012075770927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609579111630e0" y3="6.369780516854e0" z3="2.711370292032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849942262680e0" y3="7.056063364706e0" z3="2.150935154101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229313026494e1" y3="4.260941576575e0" z3="4.898227565810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107221510478e1" y3="4.976799521304e0" z3="5.618906187925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105754874941e1" y3="6.394556402159e0" z3="4.242515670622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230351714320e1" y3="7.118183408616e0" z3="3.541793472163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475594851510e1" y3="4.306212813935e0" z3="2.844399245139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353994042095e1" y3="4.987367945721e0" z3="4.429924402402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353967165734e1" y3="6.399325547087e0" z3="4.557475544360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477019868204e1" y3="7.098590631217e0" z3="3.483672485899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721962925189e1" y3="4.262670327221e0" z3="1.147934658604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598588487720e1" y3="4.988150543140e0" z3="2.209607157936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597593220106e1" y3="6.388162020902e0" z3="2.274792402893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718368943689e1" y3="7.120535486654e0" z3="-1.017598404329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967527236314e1" y3="4.263328346925e0" z3="1.521710601969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843498289409e1" y3="4.932536463106e0" z3="1.592219808822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847856451932e1" y3="6.370821547426e0" z3="-5.339356032494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968522682155e1" y3="7.100565002449e0" z3="2.862918008960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.360162922015e-2" y3="8.488270232789e0" z3="2.968820392725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231608925431e0" y3="9.217650462877e0" z3="2.918498973766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231806100767e0" y3="1.065294963930e1" z3="2.263635663355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.989877634772e-2" y3="1.137833963927e1" z3="8.621050586892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444230197477e0" y3="8.473296581351e0" z3="1.745329871783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198888714648e0" y3="9.172642978110e0" z3="-3.988594894539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225879295894e0" y3="1.065327050955e1" z3="-1.702606186514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488559402748e0" y3="1.136073737334e1" z3="8.499561438085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894277234463e0" y3="8.470659562041e0" z3="-3.415546532860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633781040359e0" y3="9.220211474160e0" z3="-2.056906618858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686140603091e0" y3="1.065823719125e1" z3="6.977254709126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912836011533e0" y3="1.134202517648e1" z3="2.162755239251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411398217459e0" y3="8.487066830640e0" z3="-2.347840569292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149492927526e0" y3="9.250377948333e0" z3="-3.544700948589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149997214827e0" y3="1.065338335675e1" z3="8.215430278325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363358363890e0" y3="1.131923933047e1" z3="2.488167581091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836342562650e0" y3="8.465751711548e0" z3="-1.770403784224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621861043338e0" y3="9.227599550081e0" z3="5.245923832340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612855708246e0" y3="1.059640314489e1" z3="1.828799847538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857082463290e0" y3="1.131571728113e1" z3="2.254512397349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232094574155e1" y3="8.459069499028e0" z3="2.758874753528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110964015836e1" y3="9.210489651339e0" z3="-2.870973649662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108210293999e1" y3="1.064739838786e1" z3="2.911126385388e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228524609239e1" y3="1.134643554687e1" z3="1.027058100423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479463367107e1" y3="8.499171179418e0" z3="1.174219593956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356103650953e1" y3="9.140135320679e0" z3="-2.338090620496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353928717633e1" y3="1.069126072752e1" z3="-2.415852234483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477415892376e1" y3="1.138002388829e1" z3="4.313227091741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721543836777e1" y3="8.553178806117e0" z3="1.470913214303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598490229835e1" y3="9.236553365583e0" z3="1.005291065019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598761130322e1" y3="1.066581739481e1" z3="4.554624506890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722631007201e1" y3="1.133635976710e1" z3="1.143481696830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966152238995e1" y3="8.506536911411e0" z3="2.933565855203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842750095114e1" y3="9.226137367935e0" z3="2.389229215777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843103851702e1" y3="1.065024154159e1" z3="2.493367121996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967014004673e1" y3="1.136297527941e1" z3="2.620371781429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.234973959466e-3" y3="1.275732992925e1" z3="3.037012462355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206632017876e0" y3="1.349952754930e1" z3="1.496847040836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222787214779e0" y3="1.490325956466e1" z3="3.862934270457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.016719392046e-2" y3="1.562566052519e1" z3="-3.432552737494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493003028674e0" y3="1.275496291392e1" z3="1.508160697704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262972253869e0" y3="1.344389304286e1" z3="-2.268759463852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284399304283e0" y3="1.491414601535e1" z3="-3.454934073127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495468363152e0" y3="1.562550121677e1" z3="6.355636869750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913533522811e0" y3="1.275628016450e1" z3="3.628629984486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691785110286e0" y3="1.346770583617e1" z3="2.784318492245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686101617515e0" y3="1.490454298188e1" z3="2.512237152542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.919008395543e0" y3="1.560281039677e1" z3="3.218688900880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375132187147e0" y3="1.274236510758e1" z3="3.854930757698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151437463295e0" y3="1.345875089062e1" z3="4.085863284009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155917433301e0" y3="1.487565874002e1" z3="3.535847456281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379060661562e0" y3="1.554959927660e1" z3="2.042158985556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847933612760e0" y3="1.272817391786e1" z3="3.026794925280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600730780733e0" y3="1.344715212364e1" z3="3.298408615316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584300472078e0" y3="1.484729355860e1" z3="1.973167584155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807830693161e0" y3="1.556863585280e1" z3="-1.857195415549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229455229215e1" y3="1.274037129123e1" z3="3.081740120281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106558715280e1" y3="1.341962652884e1" z3="2.767851823295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109221410832e1" y3="1.482483786239e1" z3="-9.684771289733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233324479037e1" y3="1.556308916956e1" z3="3.451980404737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473141559961e1" y3="1.277692394776e1" z3="1.988453361909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352797994073e1" y3="1.346700181355e1" z3="2.896268973379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352080023792e1" y3="1.489956281370e1" z3="2.215047059865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476939247920e1" y3="1.562864928128e1" z3="2.791796088316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725268903158e1" y3="1.277575699892e1" z3="-8.676201543642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596331917741e1" y3="1.352100210421e1" z3="-2.732424896177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599343582267e1" y3="1.493959754894e1" z3="2.911772056701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721653679143e1" y3="1.562169310394e1" z3="3.278946027774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968106632307e1" y3="1.278665015830e1" z3="2.540248102521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847674388079e1" y3="1.350718008504e1" z3="2.091484095182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845986468733e1" y3="1.490369825162e1" z3="2.661978399649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969006583248e1" y3="1.561250814911e1" z3="2.047297352756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.381139835688e-3" y3="1.709575323541e1" z3="-1.615936212139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229460439324e0" y3="1.776512722842e1" z3="2.239599969691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212419703893e0" y3="1.917337231673e1" z3="2.796714230899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.595353952547e-2" y3="1.986773016484e1" z3="2.111310769020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481681677004e0" y3="1.702890233637e1" z3="1.722833098944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273580991237e0" y3="1.777014407656e1" z3="1.024710018886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269497045094e0" y3="1.915070163414e1" z3="2.101927520222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510613868615e0" y3="1.986096920204e1" z3="2.282733420402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908156441601e0" y3="1.700268283409e1" z3="2.633817237042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710628243454e0" y3="1.772900418447e1" z3="2.905354293535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724338556218e0" y3="1.915379279249e1" z3="2.573572359814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952342633873e0" y3="1.987201645103e1" z3="1.904038460225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400144935055e0" y3="1.697358947827e1" z3="-1.501995338984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124413354560e0" y3="1.772811008206e1" z3="-6.781490193908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169163310920e0" y3="1.917058791744e1" z3="1.378492701710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388520313426e0" y3="1.984991960595e1" z3="1.015035469438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847841007649e0" y3="1.702715073086e1" z3="-1.411094687915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640750496127e0" y3="1.772895934366e1" z3="3.475849345694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631330395681e0" y3="1.912681504838e1" z3="9.331089459207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859486130223e0" y3="1.983221521325e1" z3="1.371690754398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230112300509e1" y3="1.698407603406e1" z3="-2.893654664629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105777033990e1" y3="1.771812166831e1" z3="-4.330909411209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108123986195e1" y3="1.912057284226e1" z3="9.077616456501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231244899254e1" y3="1.984710153294e1" z3="1.115787352019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478782219851e1" y3="1.702433698479e1" z3="1.965061956191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358204196757e1" y3="1.773895322953e1" z3="-1.982491745241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354243332319e1" y3="1.917560671483e1" z3="3.428484773312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475351056798e1" y3="1.987345352454e1" z3="4.221442260720e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722281987185e1" y3="1.703634650349e1" z3="3.710227822076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599571184891e1" y3="1.773773482421e1" z3="2.869623100651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600156738887e1" y3="1.915517342089e1" z3="1.226995264169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721506984643e1" y3="1.983250048123e1" z3="8.888375827698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968651680475e1" y3="1.704733882430e1" z3="2.715764338318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845294889565e1" y3="1.774841660686e1" z3="3.565539292647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844658181649e1" y3="1.915756905334e1" z3="2.663446154162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967480319248e1" y3="1.987675719846e1" z3="2.244848780695e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.107557611947e-1" y3="1.648772252826e1" z3="-1.500239003780e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672443883930e0" y3="1.730541453281e1" z3="-1.368531132350e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302826033036e1" y3="1.734232641348e1" z3="-1.500826746073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399471354000e0" y3="1.409524838094e1" z3="-1.534995334656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043092573064e1" y3="1.508746514893e1" z3="-1.400418483056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658530378912e1" y3="1.321145613890e1" z3="-1.311802982763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.188836676911e0" y3="9.841353515442e0" z3="-1.371377027387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883294735022e0" y3="8.911386683319e0" z3="-1.554235144085e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354597323114e1" y3="9.916967560836e0" z3="-1.455630124039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110456731176e0" y3="8.786872019153e0" z3="-1.520836775198e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042844256344e1" y3="8.776531267012e0" z3="-1.492966859482e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.786937015825e1" y3="6.738881031285e0" z3="-1.324882720353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.803600721394e0" y3="2.582672768169e0" z3="-1.513096475061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490836897645e0" y3="2.625185230156e0" z3="-1.462862886489e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400457036593e1" y3="2.634021248075e0" z3="-1.345298903279e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305757430633e0" y3="1.472969563285e0" z3="-1.411180267575e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.746501921873e0" y3="1.510567520870e0" z3="-1.394194635579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660141154661e1" y3="2.822490447950e-1" z3="-1.548922289097e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0175,-.0202,.0519;-1.1867,.6843,-.0418;-1.1571,2.125,-.2999;.035,2.8827,.063;2.5233,-.0069,.0933;1.2754,.6805,-.1991;1.2833,2.1846,-.1221;2.5173,2.8662,.2064;4.9576,.0153,.0719;3.717,.7202,.053;3.6924,2.1424,.0762;4.9079,2.8908,-.1436;7.3819,-.0152,-.0164;6.1858,.6893,-.0776;6.2083,2.1424,-.3085;7.4016,2.8807,.0524;9.8812,-.0175,.1121;8.6476,.6851,-.2142;8.6556,2.1914,-.0849;9.8662,2.8591,.3445;12.302,-.0102,.1975;11.0667,.7022,.203;11.0643,2.1427,.3245;12.2726,2.8667,.356;14.7172,.0132,-.0235;13.5147,.6956,.0935;13.4748,2.1533,-.0693;14.7509,2.9007,-.0907;17.2416,-.027,-.2801;15.9423,.7392,-.3378;15.9955,2.1623,-.0543;17.194,2.8281,.0252;19.6962,.0157,.0538;18.4678,.7301,-.0599;18.4253,2.1061,-.057;19.6553,2.86,-.2312;.0145,4.2416,.2911;-1.2345,4.9518,.3121;-1.2328,6.3802,.4318;-.0074,7.0914,.445;2.4951,4.2754,.3744;1.2519,4.9766,.4077;1.2357,6.3739,.4394;2.4697,7.1064,.3427;4.9376,4.2904,.2439;3.7186,4.9814,.3957;3.7267,6.4024,.316;4.923,7.0721,.0751;7.3881,4.2491,.253;6.1511,4.9688,.2542;6.1625,6.3895,.1679;7.3863,7.0597,.0699;9.8457,4.2638,.4967;8.6152,4.9654,.4012;8.6096,6.3698,.2711;9.8499,7.0561,.2151;12.2931,4.2609,.4898;11.0722,4.9768,.5619;11.0575,6.3946,.4243;12.3035,7.1182,.3542;14.7559,4.3062,.2844;13.5399,4.9874,.443;13.5397,6.3993,.4557;14.7702,7.0986,.3484;17.2196,4.2627,.1148;15.9859,4.9882,.221;15.9759,6.3882,.2275;17.1837,7.1205,-.1018;19.6753,4.2633,.1522;18.435,4.9325,.1592;18.4786,6.3708,-.0534;19.6852,7.1006,.2863;-.0336,8.4883,.2969;-1.2316,9.2177,.2918;-1.2318,10.6529,.2264;-.0199,11.3783,.0862;2.4442,8.4733,.1745;1.1989,9.1726,-.0399;1.2259,10.6533,-.1703;2.4886,11.3607,.085;4.8943,8.4707,-.3416;3.6338,9.2202,-.2057;3.6861,10.6582,.0698;4.9128,11.342,.2163;7.4114,8.4871,-.2348;6.1495,9.2504,-.3545;6.15,10.6534,.0822;7.3634,11.3192,.2488;9.8363,8.4658,-.177;8.6219,9.2276,.0525;8.6129,10.5964,.1829;9.8571,11.3157,.2255;12.3209,8.4591,.0276;11.1096,9.2105,-.2871;11.0821,10.6474,.0291;12.2852,11.3464,.1027;14.7946,8.4992,.1174;13.561,9.1401,-.2338;13.5393,10.6913,-.2416;14.7742,11.38,.0431;17.2154,8.5532,.1471;15.9849,9.2366,.1005;15.9876,10.6658,.0455;17.2263,11.3364,.1143;19.6615,8.5065,.2934;18.4275,9.2261,.2389;18.431,10.6502,.2493;19.6701,11.363,.262;-.0052,12.7573,.0304;-1.2066,13.4995,.1497;-1.2228,14.9033,.0386;-.0102,15.6257,-.3433;2.493,12.755,.1508;1.263,13.4439,-.2269;1.2844,14.9141,-.3455;2.4955,15.6255,.0636;4.9135,12.7563,.3629;3.6918,13.4677,.2784;3.6861,14.9045,.2512;4.919,15.6028,.3219;7.3751,12.7424,.3855;6.1514,13.4588,.4086;6.1559,14.8757,.3536;7.3791,15.5496,.2042;9.8479,12.7282,.3027;8.6007,13.4472,.3298;8.5843,14.8473,.1973;9.8078,15.5686,-.1857;12.2946,12.7404,.3082;11.0656,13.4196,.2768;11.0922,14.8248,-.0968;12.3332,15.5631,.0345;14.7314,12.7769,.1988;13.528,13.467,.2896;13.5208,14.8996,.2215;14.7694,15.6286,.2792;17.2527,12.7758,-.0868;15.9633,13.521,-.0273;15.9934,14.9396,.2912;17.2165,15.6217,.3279;19.6811,12.7867,.254;18.4767,13.5072,.2091;18.4599,14.9037,.2662;19.6901,15.6125,.2047;.0064,17.0958,-.1616;-1.2295,17.7651,.224;-1.2124,19.1734,.2797;.026,19.8677,.2111;2.4817,17.0289,.1723;1.2736,17.7701,.1025;1.2695,19.1507,.2102;2.5106,19.861,.2283;4.9082,17.0027,.2634;3.7106,17.729,.2905;3.7243,19.1538,.2574;4.9523,19.872,.1904;7.4001,16.9736,-.1502;6.1244,17.7281,-.0678;6.1692,19.1706,.1378;7.3885,19.8499,.1015;9.8478,17.0272,-.0141;8.6408,17.729,.0348;8.6313,19.1268,.0933;9.8595,19.8322,.1372;12.3011,16.9841,-.2894;11.0578,17.7181,-.0433;11.0812,19.1206,.0908;12.3124,19.8471,.1116;14.7878,17.0243,.1965;13.582,17.739,-.1982;13.5424,19.1756,.0343;14.7535,19.8735,.0422;17.2228,17.0363,.371;15.9957,17.7377,.287;16.0016,19.1552,.1227;17.2151,19.8325,.0889;19.6865,17.0473,.2716;18.4529,17.7484,.3566;18.4466,19.1576,.2663;19.6748,19.8768,.2245;-.1108,16.4877,-1.5002;6.6724,17.3054,-1.3685;13.0283,17.3423,-1.5008;1.3995,14.0952,-1.535;10.4309,15.0875,-1.4004;16.5853,13.2115,-1.3118;1.1888,9.8414,-1.3714;6.8833,8.9114,-1.5542;13.546,9.917,-1.4556;4.1105,8.7869,-1.5208;10.4284,8.7765,-1.493;17.8694,6.7389,-1.3249;-1.8036,2.5827,-1.5131;5.4908,2.6252,-1.4629;14.0046,2.634,-1.3453;1.3058,1.473,-1.4112;8.7465,1.5106,-1.3942;16.6014,.2822,-1.5489;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5525371</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8984243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0070357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8943939</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4281971</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1204872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5233281</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1272251</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0345321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5262669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3600215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0390883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5226605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4709961</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5212316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4950229</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0309665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5209693</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5038893</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313961</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5208566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5101206</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5208714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5150908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310666</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5209202</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5184738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311092</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5208822</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5198745</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310597</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.520272</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.323081424788e-2 3.910474220139e-2 -2.764286558196e-2 -4.761302616628e-2 2.244538917422e-2 -1.968318821660e-2 3.125363471183e-2 7.853565775623e-2 -2.666425590569e-2 -2.897125777516e-2 -5.636012454247e-2 -9.148977990043e-3 -5.374698561834e-2 1.426075643083e-2 -2.623086424676e-3 4.588080340099e-2 1.135944301475e-2 2.012193023290e-2 -2.701708164778e-2 5.027343399761e-2 -2.154827559506e-2 -1.217251530247e-2 -1.277931118510e-2 -2.749951600640e-2 -1.109573118789e-2 1.650904991656e-2 2.701467774404e-2 -2.515612731732e-2 -1.031652396328e-3 -6.633274068996e-2 -2.768852462100e-2 -1.962528483421e-2 -4.220484939633e-2 4.194950495774e-2 -1.814319869539e-2 -4.723504642176e-2 -4.528359479689e-2 1.952863412850e-2 -2.009880627552e-2 8.104285699889e-4 5.281884123030e-2 -8.047211800208e-3 -6.510889168762e-2 -7.039487767321e-3 -1.665641567469e-2 4.696971812361e-2 2.898182436752e-2 2.745166206916e-2 -1.038431180426e-2 1.320377057433e-2 
1.267857785231e-3 1.051516605208e-2 3.838017350526e-2 7.891698956911e-2 4.101961688120e-2 -8.760326114294e-2 -3.219343049021e-2 -3.714930617864e-2 6.322575303167e-2 6.284050404762e-3 -2.201714434811e-2 3.769689191255e-2 5.712389966707e-2 -2.398643761248e-2 1.911569490582e-2 3.161397441947e-2 2.749755147452e-2 -2.261496163499e-2 3.579811685797e-3 2.293625475299e-2 -3.514287182969e-2 -4.099527877707e-2 -6.811036773990e-3 -3.749594157126e-2 1.513195071752e-2 -2.716927432128e-2 -3.532025319254e-2 1.303267636696e-2 4.718690397276e-2 -2.710264583825e-2 2.648291593786e-2 -1.501175787746e-2 4.308485604577e-2 -1.506244583769e-2 5.335563079366e-2 -2.532382918340e-3 -3.672094163959e-2 1.043121260164e-1 -2.896432690060e-2 -8.523595857571e-2 1.023316294249e-2 -1.999611902944e-2 -6.269182874951e-2 3.905592733251e-2 1.432796929393e-2 -2.782416900093e-2 1.982146340729e-2 -1.056953116602e-2 -8.132832020050e-3 -4.500563502631e-2 9.602462735922e-2 -3.239222543098e-2 -1.712653631205e-2 -4.785004772465e-2 -5.699414865359e-3 
-3.278363302686e-2 8.043628643145e-2 -7.759773806075e-3 -1.425422135693e-2 4.147734437925e-3 1.035098533649e-2 -2.999959468444e-2 5.818157151012e-3 -3.243222243385e-3 1.753771600427e-2 -4.384943552950e-3 1.035499631384e-3 7.642333320146e-2 -2.428354474456e-3 2.956163976431e-2 1.621882230048e-3 -4.624361267016e-2 6.832750864834e-3 1.989439961432e-2 2.764970530156e-2 4.035014374478e-2 2.251693212524e-2 4.949856441847e-3 4.733744438828e-2 -2.962692490691e-2 7.174554841294e-2 6.095536440539e-2 -2.500282335127e-2 -5.793106303896e-2 -6.462597533640e-2 -1.274401331656e-2 4.937876594262e-2 -3.025161190689e-2 -2.225602684159e-2 -3.462974504973e-2 8.194863545091e-3 -5.179177039028e-3 3.268020151723e-2 1.941364220354e-2 -4.820795539004e-3 -1.317435004466e-1 2.250877916512e-2 9.400881029218e-3 7.314809576980e-2 3.091493491359e-2 3.271764159840e-2 -2.645008535344e-2 2.992973980729e-2 1.576666054963e-2 -2.168361581008e-2 -5.666982343564e-2 -1.346899987501e-2 -8.038164405968e-2 6.607123251816e-4 1.637394344070e-2 
-3.916698608594e-2 -3.922884104864e-3 -1.310631924757e-2 -1.751410666304e-2 1.575878615591e-2 3.533466510144e-2 5.913996714011e-2 -2.156602622069e-2 6.198235919377e-3 -2.252463282882e-2 1.349503410703e-3 -2.043065208209e-2 -6.622340015694e-4 3.895025910478e-3 -8.192713751204e-2 -2.160819659223e-2 4.335874402536e-2 1.815345414566e-2 5.989042070793e-2 3.370854245651e-2 -2.498335351787e-2 -7.968861962089e-3 -4.618965296914e-2 9.616599105829e-2 2.174429857173e-2 4.522445293012e-3 -2.950996937721e-2 -1.110145368342e-3 -2.252685117353e-3 3.125512855611e-2 -2.492753730925e-2 -8.141045148665e-3 -5.505595863118e-2 3.227108722457e-3 3.135538663535e-2 1.465785452108e-2 -4.948921187588e-2 -1.668657542391e-2 -6.717708945687e-2 -1.065040377492e-2 7.776846849079e-2 -3.187940516538e-2 8.495585176652e-2 7.052653078983e-2 3.078602867077e-2 5.010505959314e-2 -7.714554316080e-3 9.939173555333e-3 2.121042923692e-2 -2.982052397587e-2 3.169499856593e-2 -3.510269469863e-4 2.019129208612e-2 -4.267823124351e-4 4.261080516913e-2 
-1.381894886514e-2 -1.937337929816e-2 -4.438899242747e-2 4.611238457089e-2 6.274211320969e-2 1.882176702016e-2 1.652084235108e-2 3.242184921666e-2 3.499026893597e-2 -2.673152512448e-3 -4.911315726249e-2 -6.391911811298e-2 -2.421333488660e-3 1.772918809986e-2 4.504668950407e-2 4.157499139953e-2 7.173430864909e-2 2.548329272138e-3 2.952521481243e-2 -5.537342790422e-2 1.032365249485e-2 -1.734941997239e-2 1.004387109276e-1 -2.248483821392e-2 -5.281116629458e-3 7.761014635309e-3 4.596593356536e-2 2.822739379786e-2 -5.506754636240e-2 -2.734877876782e-2 1.774486945645e-3 1.102026700385e-2 5.259203250066e-2 -2.738523396000e-2 2.884863497661e-2 -3.366540514320e-2 -4.717523800098e-2 -2.241137778376e-3 7.440777385876e-3 3.246728083401e-3 1.067371259471e-1 3.339412151216e-2 1.255252217263e-2 3.598783083589e-3 -5.482051145648e-2 -5.394319659908e-2 -5.680256928968e-2 -3.567163577936e-2 -3.112524901487e-2 -4.121181590030e-2 -2.174192864179e-2 1.779504098658e-2 -3.539588302289e-2 3.060741514939e-2 2.204465520090e-2 
1.344700170041e-2 -1.789689522841e-2 -4.002673033421e-2 3.717830283614e-2 -1.528574036261e-2 -5.875814425232e-2 3.352756750775e-2 2.064780535995e-2 9.153368692596e-3 4.722915795858e-2 -2.409857238790e-3 6.256417261922e-2 -5.080271933303e-2 1.967665134259e-2 -6.337135643906e-2 1.899441772809e-2 2.597717185949e-2 2.749007766625e-5 -9.147909837728e-2 -3.850096148356e-3 -7.783452177028e-2 -3.102497921671e-2 -5.268471281406e-2 1.295539099068e-2 -9.355512200469e-2 2.706426542350e-2 -4.496075308409e-3 7.801876610785e-2 -5.660428964526e-2 -4.312426819531e-2 -8.215046125045e-2 -3.082963631157e-2 1.185885459340e-2 1.151507497551e-1 7.292208969442e-3 -5.064290559078e-2 -1.639000287300e-2 -4.962027101571e-2 9.120435414888e-3 -6.914924320668e-3 1.432772384836e-3 2.962920459286e-2 -5.330373056323e-2 -3.389194695317e-2 3.676488086991e-3 8.758834301069e-3 -2.712206997657e-2 1.589148355909e-2 -4.729689426137e-2 3.918045980019e-2 5.615420985004e-2 7.223574719990e-2 -4.805258980955e-2 8.805512985281e-3 -1.407595090396e-2 
7.300886187830e-2 -2.346152256980e-2 7.175968675706e-2 -1.043866265430e-1 -4.537469082979e-3 -3.462362545488e-2 -3.171665631363e-2 -8.884289520947e-3 -8.381730331656e-2 5.591597642551e-2 5.574842629768e-3 1.346170549658e-2 5.421578607786e-2 -3.563968765977e-2 -1.034413869321e-2 -6.545095068726e-2 1.831490597491e-2 3.638914821173e-2 -4.406590517592e-2 3.903561773900e-2 2.905722482018e-2 2.616168086606e-3 3.067807219244e-2 1.747925233130e-2 -5.381655729179e-2 2.415246243868e-2 -3.680443773219e-2 4.462577805705e-2 1.161749609607e-2 7.840909358732e-3 -7.597283892090e-3 -2.545490801188e-3 -5.569033900021e-2 -1.712596359456e-2 -2.060303662990e-2 -1.260094553312e-2 5.998462263613e-3 3.535402640987e-2 -3.178087772356e-2 1.963345336686e-2 3.243445714085e-2 -2.057460114031e-2 3.689682687721e-2 -3.267832747682e-2 7.585611225816e-2 2.955103120412e-2 -3.527482194167e-3 2.091327523044e-2 -6.666904192761e-2 -4.616521590812e-2 3.887432326099e-2 3.455263876921e-2 -2.406764767665e-3 -2.856053628559e-2 8.032702976567e-3 
-2.459443324806e-2 1.006224551812e-2 -3.896687872564e-2 6.446050418449e-2 -1.918664062125e-2 2.973636622132e-2 -1.871403008452e-2 3.784385553524e-2 -5.316120506315e-2 -5.201775617762e-2 8.321165081989e-3 9.410232542379e-2 1.006019768149e-2 -2.664431984450e-2 1.494666685976e-2 2.567855650634e-2 -6.443627265931e-2 7.776545791209e-3 1.778484182980e-2 -1.589709184387e-3 -1.685909309556e-2 8.150046225493e-3 5.144205948279e-3 4.919300762733e-2 4.122321905101e-2 -9.426718427107e-3 1.299256832629e-2 -2.244949409698e-2 -2.281754510587e-2 6.910797949222e-2 -3.438607702736e-2 -3.986102154413e-2 2.617462869749e-2 -4.472718602176e-3 5.655031943742e-2 9.071428638017e-2 4.613409446174e-3 -5.933962057854e-3 -6.857314728520e-2 3.203964824904e-3 -2.709743967437e-2 6.524612248617e-2 -1.368284383614e-2 -2.435923354076e-2 -9.398188746300e-2 -5.007107317510e-2 8.310130427827e-2 1.648949431864e-2 1.315340719060e-2 -2.655086497304e-2 -4.238539590300e-2 8.867843246864e-3 -8.788173464402e-3 2.049864297717e-2 1.085191796470e-2 
6.623975618241e-2 -4.711439608725e-2 1.439444232442e-2 -1.068547807811e-3 -6.114819399379e-2 2.412796079958e-2 -5.851169978893e-3 -4.912958116760e-2 -1.769988518853e-2 -7.814000190913e-2 -2.179011834358e-2 5.265648548985e-2 -3.662733455268e-2 -5.811952110899e-2 -7.700658858523e-3 -9.332182305720e-4 -5.931357606914e-2 -1.104329047226e-2 -1.022170646372e-2 2.177123676344e-2 6.527128679942e-2 1.757560919420e-2 3.670395763669e-2 -1.611144897610e-2 1.209919291211e-2 -3.384476760479e-2 4.894551631269e-2 3.562611819298e-3 1.945524815411e-2 5.576801360824e-2 1.453710442950e-2 1.478388374872e-2 -2.357226877850e-2 -8.511381840773e-2 3.275283334693e-2 3.207245681904e-2 4.843287651820e-2 -3.055500991962e-3 1.759164802432e-3 -5.975260210013e-2 -8.774357044194e-3 -2.187314415949e-2 -7.865689035769e-2 -4.234495892310e-2 -2.936118290645e-2 -2.505597988365e-3 8.337523952728e-2 3.142449657904e-2 9.776212586655e-3 9.821428521300e-3 9.894134210677e-3 2.993516101234e-2 -8.404559007596e-3 -4.960811484970e-2 4.724001417280e-2 
-1.230515671551e-2 3.812213308079e-3 -4.460849225879e-2 -3.565379814697e-2 -1.614677585856e-2 5.120154850954e-2 -2.334323452696e-2 -2.268019746595e-3 -3.244087988567e-2 -5.818009981189e-2 -4.716315556600e-2 -3.838018082172e-3 -6.154251532954e-3 -2.231798018695e-2 5.163167631503e-2 1.558904131909e-2 1.316349266827e-2 2.360546385355e-2 -2.700849433876e-2 -4.232112961054e-2 9.196307482615e-3 4.802365394168e-2 5.899737973968e-3 -1.056825336919e-3 -2.825853153774e-2 1.354372200914e-2 8.711028338705e-2 2.624149557442e-2 5.225731633757e-2 -1.622607306180e-2 6.600862047600e-2 -3.270080675374e-2 3.479543624189e-2 8.038616003122e-2 -2.530931133700e-2 -1.275736720579e-1 -3.516910137217e-3 -1.971375619922e-2 -7.111729961162e-3 -5.736486940367e-3 4.840682557249e-2 -2.284106956772e-2 -4.293281126785e-2 5.904688217180e-2 2.163315055303e-2 2.588028107251e-2 -5.162680966644e-3 7.468176569701e-3 6.718799320215e-2 2.402712763475e-2 -2.162213913905e-2 2.224363328184e-2 -3.101163242999e-2 1.062092569099e-1 5.952689895256e-3 
9.188878784744e-2 -5.948859900314e-3 6.225633798309e-2 1.059420985485e-1 -1.457978293737e-2 -7.096516168159e-2 -9.090648787303e-2 3.160809066225e-2 -9.019135040556e-2 -1.952018517584e-2 8.724529413668e-2 3.326311496021e-3 3.836824977760e-2 2.377889992029e-2 -3.488665665934e-2 4.605734579485e-3 3.938637266462e-2 -1.394808583647e-2 -1.820390834870e-2 -4.210395221733e-2 -1.159391420198e-3 3.595671857011e-2 8.112670776226e-2 1.258393652118e-3 -1.044256819952e-1 6.986369717151e-4 -4.678980223093e-2 1.637432639587e-2 -4.053876702761e-2 1.157650185611e-2 -2.852658708862e-2 5.782756189392e-3 2.007456904089e-2 6.626077649760e-3 -1.228738646517e-2 -2.363379596705e-2 4.763745380922e-3 -3.108976717506e-2 -6.688806914620e-2 1.765437471608e-2 -2.751904629324e-2 1.110983434938e-2 1.753207754383e-2 -2.563185263355e-2 4.361835918550e-2 -1.768535369281e-2 -4.643453909074e-2 5.882275447477e-2 3.566335104205e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-3.961801552450e-3 2.130606686776e-2 7.297493379679e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.317435004466e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.019295381756e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.317435004466e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018318202443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929754100774e-1 5.097685554618e-1 4.624969447833e-1 7.559918234154e-1 4.546002073128e-1 5.049535850804e-1 1.838808000504e-1 4.893929156284e-1 4.939464788123e-2 3.286315329097e-2 5.304327606100e-3 3.092169515891e-2 4.577413669541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020243793495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989776620002e-1 5.058555762169e-1 4.669507853655e-1 7.605017814206e-1 4.542221437907e-1 4.757480370595e-1 1.841157445432e-1 5.113617236178e-1 4.622931040330e-2 2.662873018846e-2 5.402709338360e-3 3.531925947030e-2 4.893033007994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987382775858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875276395421e-1 5.872381915103e-1 3.901137927954e-1 5.814965589602e-1 3.965414146160e-1 5.408471940071e-1 3.034499161890e-1 5.114598521878e-1 5.008831473302e-2 6.381354732785e-2 6.146087135107e-2 5.763297894636e-2 5.571250369135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034100980339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149924992326e-1 4.990047262987e-1 4.653695876143e-1 7.603051210275e-1 4.888233893443e-1 4.996761214056e-1 1.882883686568e-1 4.582190347247e-1 4.856749198355e-2 2.960026921770e-2 1.078315098044e-2 2.548283212466e-2 4.498838772757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012888054263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940797940703e-1 5.098946266179e-1 4.518275037462e-1 7.606142308701e-1 4.578267617985e-1 5.070833145027e-1 1.835257524898e-1 4.872420097773e-1 4.790226015999e-2 3.197134366717e-2 5.384607870820e-3 2.884076585221e-2 4.669508283960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993759409339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966505125476e-1 5.834214759327e-1 3.964576870398e-1 5.925164397520e-1 3.956190714755e-1 4.960145244345e-1 2.922764710937e-1 5.557513815677e-1 5.671147252390e-2 5.723504513356e-2 5.952957420223e-2 6.208019008757e-2 4.949556354790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979840866781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952965039396e-1 5.855996800181e-1 3.972634802520e-1 5.782347015715e-1 3.868686797305e-1 5.053785781943e-1 2.870600660729e-1 5.632499737909e-1 5.288382126078e-2 4.967731347037e-2 6.505701502173e-2 6.381597327655e-2 4.945508018222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019064765488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892643452549e-1 5.113899061995e-1 4.581508140419e-1 7.641167392690e-1 4.625719918029e-1 4.977558017167e-1 1.876494213501e-1 4.841694386448e-1 4.774346692999e-2 3.244192928209e-2 6.377681207644e-3 3.035816323914e-2 4.707506654937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989186533265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780352499058e-1 5.188020450161e-1 4.525567881771e-1 7.522634849982e-1 4.325090906742e-1 5.008076884210e-1 1.795260999252e-1 5.118247179261e-1 4.745736630416e-2 3.149715015154e-2 3.175247667497e-3 3.394677361434e-2 4.678483048412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997643639062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751246018817e-1 5.206348190154e-1 4.416002774979e-1 7.503905846907e-1 4.511955979533e-1 5.060417553702e-1 1.809768279029e-1 5.037327921880e-1 4.664928274238e-2 3.521733507482e-2 3.195039610127e-3 3.434721567837e-2 4.853750945628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008234945769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919616921544e-1 5.118000454416e-1 4.294752962505e-1 7.453280702206e-1 4.729617530725e-1 5.162933971685e-1 1.893692628573e-1 4.851824896720e-1 4.640594026914e-2 3.492545529523e-2 6.727851547509e-3 2.855549267212e-2 4.924819914715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972740284696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930301354479e-1 5.850404099038e-1 4.009376889240e-1 5.657299078029e-1 3.874283446779e-1 5.445014272761e-1 2.963864546441e-1 5.224971198546e-1 4.900587250961e-2 5.774697938940e-2 6.933094725367e-2 5.072223665683e-2 5.038276035501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020317078996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966133979848e-1 5.072513820661e-1 4.605643397133e-1 7.686293875764e-1 4.533016674428e-1 5.006652091601e-1 1.793893888269e-1 4.920641735224e-1 4.842741981329e-2 3.208991488516e-2 4.049512218567e-3 3.029948300085e-2 4.697180278547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018239214736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989039133101e-1 5.063269610101e-1 4.653226505428e-1 7.571953041785e-1 4.599865845325e-1 4.755611246350e-1 1.840167503111e-1 5.089092471467e-1 4.514829600978e-2 2.717992015858e-2 5.039573699667e-3 3.571261338454e-2 4.893627581638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994987090327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895892881428e-1 5.846753945813e-1 3.921062953409e-1 5.977975287243e-1 4.009200675862e-1 5.363061928473e-1 3.013364851461e-1 5.028633534383e-1 5.140372701142e-2 6.251988471385e-2 5.735881744513e-2 6.024249538237e-2 5.786755996722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034012693119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134852171282e-1 4.991695197729e-1 4.629776596221e-1 7.623037904195e-1 4.772809943272e-1 4.994615091718e-1 1.914949111258e-1 4.673054490600e-1 4.832441815258e-2 3.006409421971e-2 9.925830191111e-3 2.596856253131e-2 4.625073739722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013800233046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950175435939e-1 5.100064310455e-1 4.536679957259e-1 7.577623986520e-1 4.669644497833e-1 5.051167403021e-1 1.827064752673e-1 4.815264284270e-1 4.734841324536e-2 3.285936884511e-2 5.424560601276e-3 2.859167522175e-2 4.680775233505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993871187154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956935326988e-1 5.830670239578e-1 3.888320896156e-1 5.993147814256e-1 3.968917617489e-1 4.974553915105e-1 2.927579677420e-1 5.538601041582e-1 5.821760035531e-2 5.874457392594e-2 5.743538680706e-2 6.134028031758e-2 5.026069289038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977088249311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957204480392e-1 5.844438086804e-1 4.062531150233e-1 5.667548969681e-1 3.912888383691e-1 4.989863409148e-1 2.940550640526e-1 5.605078942395e-1 5.131061624418e-2 4.701075093548e-2 6.813937943093e-2 6.397449672602e-2 4.864259968696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013068189183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900115884467e-1 5.113312887991e-1 4.606629560564e-1 7.504977764682e-1 4.641466578459e-1 4.982798195019e-1 1.949230778344e-1 4.814075163984e-1 4.780091698564e-2 3.077553354869e-2 7.807732014298e-3 2.933643484520e-2 4.608689043795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996930659199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783679086726e-1 5.185699256339e-1 4.461617885290e-1 7.600748426494e-1 4.439290258652e-1 5.073546945423e-1 1.743125459778e-1 5.041426866190e-1 4.798406378852e-2 3.241417826053e-2 1.897181384990e-3 3.478090086676e-2 4.694091640856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999729537459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825292044940e-1 5.163583691554e-1 4.445742758494e-1 7.561036844876e-1 4.514894712448e-1 4.991049236131e-1 1.784183704311e-1 5.055854084798e-1 4.552119000537e-2 3.328878915799e-2 3.056290045573e-3 3.484641018035e-2 4.885315031397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994638694651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782648311895e-1 5.193132459741e-1 4.382799638125e-1 7.485347760620e-1 4.495818047013e-1 5.047885207397e-1 1.808474605751e-1 5.076825974030e-1 4.550887982567e-2 3.322582547048e-2 3.005311417766e-3 3.558898381959e-2 5.001649365977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016175202179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939898228832e-1 5.099067811906e-1 4.511501026649e-1 7.570171015657e-1 4.849015057373e-1 5.037051277336e-1 1.863898383002e-1 4.689147877537e-1 4.688844889001e-2 3.206596503634e-2 7.576569454533e-3 2.714085969488e-2 4.652829127422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011065040269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957348079190e-1 5.090018645952e-1 4.478626901642e-1 7.444160913150e-1 4.671970178126e-1 5.046556338681e-1 1.898407249347e-1 4.894120056925e-1 4.706102760779e-2 3.399816291532e-2 6.240797209369e-3 2.815901538738e-2 4.748520084789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023522672997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982135811256e-1 5.057932648179e-1 4.634631203614e-1 7.734987946904e-1 4.540799925011e-1 4.795673672370e-1 1.772968929621e-1 5.094559954091e-1 4.659032913369e-2 2.673439495786e-2 4.396365900762e-3 3.528527813601e-2 4.914729576449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985736349385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918144313161e-1 5.877443705424e-1 3.856784491094e-1 5.696291052274e-1 4.165063965918e-1 5.429825706279e-1 2.967081504351e-1 5.122149445422e-1 4.778536242822e-2 6.358921634395e-2 6.484046245302e-2 5.236511647774e-2 5.387777328998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972896051230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877647159874e-1 5.910479063072e-1 3.967452945354e-1 5.862702135640e-1 3.706339411616e-1 5.458580691201e-1 2.833294222836e-1 5.316925726345e-1 5.173965553861e-2 5.482623649277e-2 5.792366225097e-2 6.307257418301e-2 5.199178717132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980949641974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961947918982e-1 5.824932153616e-1 3.939916174631e-1 5.837621940810e-1 3.980400519384e-1 5.419512502057e-1 2.935565455513e-1 5.125637792915e-1 4.978942736475e-2 5.825569335272e-2 6.504420576741e-2 5.353120027786e-2 5.177566942063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988976818061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909847017721e-1 5.838197395872e-1 3.980173808534e-1 5.866109076111e-1 3.969426116249e-1 5.352199621339e-1 3.004021055319e-1 5.119942932824e-1 5.085427662321e-2 6.325857715858e-2 6.004829174142e-2 5.619171918014e-2 5.463225096115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035042838668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132045252111e-1 4.989151420201e-1 4.655811008470e-1 7.778845917405e-1 4.649281175612e-1 4.764306139092e-1 1.754542539958e-1 5.019149720677e-1 4.701491676656e-2 2.687784842265e-2 6.686567006667e-3 3.148786483036e-2 4.866232428919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000299554279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754776851124e-1 5.183269640265e-1 4.454129541345e-1 7.529406346690e-1 4.463173333186e-1 4.997089873429e-1 1.834055900971e-1 5.093846991508e-1 4.656217325565e-2 3.437965266217e-2 2.253292596068e-3 3.778146098079e-2 4.834812693289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995108435275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778535208508e-1 5.179796841351e-1 4.532206157412e-1 7.506418036628e-1 4.345911551948e-1 4.991247987627e-1 1.823054069107e-1 5.127031817978e-1 4.735930771540e-2 3.316658155868e-2 3.293913293260e-3 3.580263467260e-2 4.706583097938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012482357112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913932665386e-1 5.111944687661e-1 4.422088242375e-1 7.544529165922e-1 4.681829003225e-1 5.155213009158e-1 1.852919532839e-1 4.803562626215e-1 4.967724242634e-2 3.499562583732e-2 5.379439456538e-3 2.789111178094e-2 4.593704433241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009541221960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945588926490e-1 5.095452090656e-1 4.436118167598e-1 7.572342757911e-1 4.616865944166e-1 5.149163216415e-1 1.822162511669e-1 4.830837952164e-1 4.986694360009e-2 3.376686379235e-2 5.065372987658e-3 2.846850787872e-2 4.552037699440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974405983922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893578776064e-1 5.873118099349e-1 3.947363931385e-1 5.752906549257e-1 3.837523074332e-1 5.443659109177e-1 2.942307818663e-1 5.271086453370e-1 5.043852368464e-2 5.785090442963e-2 6.458298675509e-2 5.400610774538e-2 5.137308014775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996395441812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794008095120e-1 5.167919029432e-1 4.569168890153e-1 7.513486510371e-1 4.448262133951e-1 4.988534367391e-1 1.856829790883e-1 4.968823131371e-1 4.854845986127e-2 3.547528962323e-2 3.875389548584e-3 3.252674339150e-2 4.526636452002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997584094977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814319111979e-1 5.161007982532e-1 4.459055622330e-1 7.614264321851e-1 4.514671143752e-1 4.978233152901e-1 1.780225143498e-1 5.021310204913e-1 4.651726513381e-2 3.235812439504e-2 3.345083721832e-3 3.386759935098e-2 4.718735400021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000478019178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776569496892e-1 5.190106139827e-1 4.452043942615e-1 7.588497144916e-1 4.557839549658e-1 5.023660915429e-1 1.761679371122e-1 4.999811639995e-1 4.655446206948e-2 3.467351753100e-2 2.265900864035e-3 3.385895517171e-2 4.810436349639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996373361926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818047672305e-1 5.166974832756e-1 4.525741649995e-1 7.615004446551e-1 4.401870082339e-1 4.999367993902e-1 1.737077500600e-1 5.055896163999e-1 4.770183410050e-2 3.517282605826e-2 2.023962031729e-3 3.284015807865e-2 4.663654741224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001132293520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826265091732e-1 5.151913085966e-1 4.496710385266e-1 7.675877551319e-1 4.462407868733e-1 4.962515619527e-1 1.728897500883e-1 5.056275713078e-1 4.622091010748e-2 3.516775306324e-2 2.286049160417e-3 3.355584747075e-2 4.781545206732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998000450599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848664288699e-1 5.148325220711e-1 4.488073832838e-1 7.658749919576e-1 4.497389592459e-1 5.073593522354e-1 1.671247991995e-1 4.954197867334e-1 4.852779916536e-2 3.570862118369e-2 2.026941920813e-3 3.242389474574e-2 4.528896998654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999842036911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852370688807e-1 5.142989509664e-1 4.451436571917e-1 7.688043253875e-1 4.521130821519e-1 5.087565200910e-1 1.679100934249e-1 4.939700955968e-1 4.866218356161e-2 3.582462646685e-2 1.771295856831e-3 3.197477419731e-2 4.537536313758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993135244143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786072629066e-1 5.173418137573e-1 4.512720253918e-1 7.485950351780e-1 4.431526504944e-1 5.041669036828e-1 1.867803593830e-1 4.978434571238e-1 4.892056630809e-2 3.561206462771e-2 3.206253455228e-3 3.188055453947e-2 4.575629729456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014272560558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900251685163e-1 5.111777547887e-1 4.789179756824e-1 7.494601483078e-1 4.401830066195e-1 4.659210820068e-1 1.940352288844e-1 5.224677273205e-1 4.574016006958e-2 2.499070301400e-2 7.245136513547e-3 3.567509316776e-2 4.843337566628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999811117614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766806530595e-1 5.188763626200e-1 4.469273807170e-1 7.613208993243e-1 4.461041061140e-1 5.017835616634e-1 1.758495075647e-1 5.059479102930e-1 4.727840416341e-2 3.331199093042e-2 2.084603677163e-3 3.608282766797e-2 4.756290981956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993149245410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799473513713e-1 5.185870993914e-1 4.495847102687e-1 7.452113292616e-1 4.455203270578e-1 4.989311869043e-1 1.837427934267e-1 5.074555342684e-1 4.697855097443e-2 3.252135322569e-2 4.205966660836e-3 3.320271683454e-2 4.726032576493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016674098458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983051753401e-1 5.052239034224e-1 4.917575752862e-1 7.430388428817e-1 4.478140809160e-1 4.546302663954e-1 1.996227032189e-1 5.148497486522e-1 4.523796574002e-2 2.505939591860e-2 8.889133907558e-3 3.478287501076e-2 4.746243176842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995626114977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759834883192e-1 5.192133551739e-1 4.478913916027e-1 7.445850662770e-1 4.406765016674e-1 5.062834135088e-1 1.890783079464e-1 5.047006249897e-1 4.847729916051e-2 3.576109238769e-2 3.907552397979e-3 3.299613531509e-2 4.607188623047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991291123877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747465137695e-1 5.219694857283e-1 4.404878550304e-1 7.482276123039e-1 4.423676185175e-1 5.063613747948e-1 1.793880349358e-1 5.126588722672e-1 4.772540322747e-2 3.275653387986e-2 2.593533360021e-3 3.394557435673e-2 4.806271170564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998098618211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751639083089e-1 5.201242390294e-1 4.508035156074e-1 7.502869599385e-1 4.380807160441e-1 5.005231368552e-1 1.800029722856e-1 5.141983921427e-1 4.715393811927e-2 3.218740963007e-2 2.747323133882e-3 3.890564402453e-2 4.792046309114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026424264308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061200223825e-1 5.000422097819e-1 4.802309760047e-1 7.751334027990e-1 4.519286523609e-1 4.642130067170e-1 1.790136012315e-1 5.076893325033e-1 4.587621884139e-2 2.644018011021e-2 6.836293348874e-3 3.523032645803e-2 4.767004176918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996973526677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790548281080e-1 5.181343773773e-1 4.470745418933e-1 7.585325408980e-1 4.464677645627e-1 5.015029379625e-1 1.785058494092e-1 5.043965277330e-1 4.685464763408e-2 3.403068575593e-2 2.412507420981e-3 3.249552240157e-2 4.751079552097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995084245501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811911882415e-1 5.171240262623e-1 4.458261632632e-1 7.587936297029e-1 4.463045666544e-1 5.045381326009e-1 1.764379058401e-1 5.022860090278e-1 4.782855674698e-2 3.359208574194e-2 2.877757326379e-3 3.174810813880e-2 4.653611595391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003603800486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832331412026e-1 5.154533469287e-1 4.551390865312e-1 7.519434070758e-1 4.447944258448e-1 4.997806704328e-1 1.789037471066e-1 5.057010229545e-1 4.816947954616e-2 3.306212514269e-2 3.368089687359e-3 3.740839329169e-2 4.664686474128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022346115241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032674245534e-1 5.031040149295e-1 4.873283526878e-1 7.567163672617e-1 4.522089765916e-1 4.585674703420e-1 1.899673788575e-1 5.102149026273e-1 4.519911307500e-2 2.493967748088e-2 8.076437453522e-3 3.513011480512e-2 4.762588457589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693858347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802051643333e-1 5.172072872056e-1 4.501440271715e-1 7.539277213435e-1 4.453034431515e-1 5.034389622787e-1 1.797192618151e-1 5.009815414651e-1 4.825183165396e-2 3.484688239078e-2 3.042755614848e-3 3.238101496061e-2 4.624396496206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994817956463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813870445575e-1 5.176491100418e-1 4.484843616869e-1 7.616864433480e-1 4.494813356110e-1 4.997067240469e-1 1.711728305056e-1 5.033582979640e-1 4.684682337999e-2 3.277330654023e-2 2.113827695672e-3 3.258828812762e-2 4.756956295769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993187096854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787153320721e-1 5.186596479344e-1 4.502077946348e-1 7.512114153512e-1 4.467389120035e-1 4.969963764015e-1 1.814835940679e-1 5.050698358700e-1 4.728839228960e-2 3.220974541492e-2 3.960689998827e-3 3.388938680068e-2 4.675597401464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995756484317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791471412519e-1 5.169312445117e-1 4.621258143880e-1 7.462656629744e-1 4.445319020811e-1 4.913175033026e-1 1.903937598514e-1 4.984785513868e-1 4.806672424983e-2 3.439407204679e-2 5.654778181650e-3 3.320108390713e-2 4.524824618351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012565694040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911284888963e-1 5.110260611589e-1 4.783472048942e-1 7.578230895812e-1 4.491213778376e-1 4.638936192680e-1 1.865015745024e-1 5.140033402337e-1 4.531159799037e-2 2.558864597231e-2 7.119096296776e-3 3.445507630300e-2 4.824652110535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995922753396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789185201491e-1 5.181919804204e-1 4.452416245414e-1 7.520440402119e-1 4.502497133784e-1 5.064935032543e-1 1.794607763235e-1 5.000444820473e-1 4.791596510541e-2 3.451368039012e-2 2.990995027476e-3 3.363287728401e-2 4.622459526229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997778540897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809189850028e-1 5.171544682992e-1 4.472929683693e-1 7.677063517172e-1 4.507234738132e-1 5.042112227393e-1 1.703786180135e-1 4.972888019971e-1 4.837749860598e-2 3.370977464005e-2 2.083245026034e-3 3.173327197844e-2 4.619986069479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001212782533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766662646846e-1 5.191567287594e-1 4.534665051957e-1 7.569924809182e-1 4.482753114952e-1 4.932618402899e-1 1.822202629931e-1 5.039949711594e-1 4.608990517112e-2 3.553788086029e-2 3.590160434811e-3 3.403492594796e-2 4.792554462340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002573718810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830982085038e-1 5.154567897655e-1 4.479832788413e-1 7.586902467913e-1 4.529933582433e-1 4.970677608001e-1 1.768078643768e-1 5.034513087551e-1 4.642992314002e-2 3.349926443794e-2 3.031003857773e-3 3.627068801312e-2 4.779402328395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994757328234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766367648523e-1 5.193298390510e-1 4.429525128243e-1 7.509097565674e-1 4.398822263473e-1 5.095743882707e-1 1.809050906755e-1 5.070337366763e-1 4.841034399240e-2 3.445352135842e-2 2.653990701560e-3 3.536167922143e-2 4.665347769545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015800672658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967132405646e-1 5.079053316479e-1 4.385742365288e-1 7.566360018590e-1 4.721487713188e-1 5.138765733394e-1 1.877446076902e-1 4.799017329818e-1 4.806173294399e-2 3.436456453771e-2 5.766979415233e-3 2.690737701148e-2 4.719952281904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986546210054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876092538097e-1 5.869196621151e-1 3.873347349452e-1 5.847365668401e-1 3.937390561431e-1 5.478551906703e-1 2.970466238277e-1 5.175485969797e-1 5.132528178221e-2 6.080595546348e-2 6.099863520288e-2 5.647674299860e-2 5.414990927612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017798621463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922894562158e-1 5.099808001611e-1 4.784978102654e-1 7.525240111833e-1 4.475054243357e-1 4.677391431321e-1 1.909661009533e-1 5.137092716206e-1 4.565747396984e-2 2.508264293710e-2 7.129491761533e-3 3.862600306427e-2 4.809099186279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014411321377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892386556108e-1 5.134230970522e-1 4.715498651765e-1 7.641229977831e-1 4.348695263012e-1 4.749787553319e-1 1.744550831724e-1 5.262690057125e-1 4.670573565492e-2 2.592526498568e-2 4.285614765414e-3 3.908459186294e-2 4.950312796782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978708632326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916361426475e-1 5.870541140386e-1 3.807458459550e-1 5.781862419918e-1 3.919146065343e-1 5.515411707960e-1 2.937458942890e-1 5.230717309962e-1 5.040513298224e-2 6.040067064070e-2 6.470261452272e-2 5.231629367166e-2 5.298817326024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016065131525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947441155351e-1 5.081521451263e-1 4.417759937671e-1 7.577520203306e-1 4.762926482682e-1 5.098203458624e-1 1.894316112046e-1 4.774188160817e-1 4.693152049328e-2 3.383212749151e-2 6.458408434149e-3 2.633544401992e-2 4.711993491017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012171662001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914890784860e-1 5.091293128773e-1 4.583457169827e-1 7.599813688536e-1 4.515057150767e-1 5.019107567300e-1 1.863179580913e-1 4.913651019499e-1 4.868898804862e-2 3.148616365619e-2 6.617238129107e-3 2.918585663947e-2 4.614840648045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995452254733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763241540220e-1 5.199029856935e-1 4.369926522065e-1 7.525453063426e-1 4.527388915037e-1 5.069657755228e-1 1.772318398106e-1 5.073615953804e-1 4.613422965150e-2 3.373489744924e-2 2.454467289118e-3 3.398266252274e-2 4.908279733870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995453877736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782026299507e-1 5.183780623137e-1 4.382040909641e-1 7.577347213628e-1 4.568273983502e-1 5.053308020789e-1 1.759233755969e-1 5.012644596389e-1 4.583248954121e-2 3.365197335128e-2 2.921089215978e-3 3.270121986827e-2 4.848156550332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015956389392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984417439385e-1 5.083912768261e-1 4.625449775560e-1 7.544901574544e-1 4.539075511821e-1 5.092101397735e-1 1.814370278466e-1 4.845005027441e-1 5.000693298173e-2 3.494089637472e-2 4.907310465832e-3 2.778387687062e-2 4.539399537792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035329037169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.103271587250e-1 5.050501562859e-1 4.693953222138e-1 7.608141917821e-1 4.926465661783e-1 4.986010484848e-1 1.811568205185e-1 4.563231778772e-1 4.911781983469e-2 2.993115287446e-2 1.149767350030e-2 2.454285121563e-2 4.592509767814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976229835363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915421973358e-1 5.885389823672e-1 3.986753304500e-1 5.622366775871e-1 3.973828965470e-1 5.156445674934e-1 2.876323684122e-1 5.565464692057e-1 5.186915771576e-2 4.833868282770e-2 6.647703862585e-2 6.284716376870e-2 4.849830302677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995805582473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957105602782e-1 5.849879299108e-1 3.857811380629e-1 5.946221987250e-1 4.016507447930e-1 5.117593148039e-1 2.908506398193e-1 5.454640514061e-1 5.837914119196e-2 6.145044741715e-2 5.582453881830e-2 6.038583310651e-2 4.893904413992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024270686574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001898883539e-1 5.068270783186e-1 4.622679105074e-1 7.555789350275e-1 4.561745332902e-1 5.052264851960e-1 1.816311199232e-1 4.910856200859e-1 4.967289475428e-2 3.428275327108e-2 4.171154767922e-3 2.983871216093e-2 4.732360091663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990231361875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979418746377e-1 5.812529465219e-1 3.983733286101e-1 5.981211665177e-1 3.797244838968e-1 5.380303207938e-1 2.950125086965e-1 5.220619933123e-1 5.267735837425e-2 5.652857864297e-2 5.627691626221e-2 5.961925268685e-2 5.461063292196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978562403483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868269225041e-1 5.899460644903e-1 3.832584083790e-1 5.547989887492e-1 4.167197697700e-1 5.464928910703e-1 3.030426151497e-1 5.127264543700e-1 4.693930129580e-2 6.374671592558e-2 6.933527827605e-2 5.141284904227e-2 5.331614446040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020472642150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003191135355e-1 5.051075839861e-1 4.680405224302e-1 7.642752768757e-1 4.528605546589e-1 4.753123506982e-1 1.821954407045e-1 5.097627805832e-1 4.604723735251e-2 2.635447431193e-2 5.772322029014e-3 3.541051718844e-2 4.901446779540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994281161146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780038986980e-1 5.180338559558e-1 4.559024062755e-1 7.536326126843e-1 4.428285852962e-1 4.949991396734e-1 1.806400256543e-1 5.053481665543e-1 4.769768308020e-2 3.086717053014e-2 3.529122716735e-3 3.625073739582e-2 4.654775663108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978401645442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879936050306e-1 5.896803313585e-1 3.867334482591e-1 5.630367402616e-1 4.153636058619e-1 5.467786451872e-1 2.925566728412e-1 5.172496499337e-1 4.718745728966e-2 6.113334068125e-2 6.647048177857e-2 5.057429298401e-2 5.364337397491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997179134469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039521999480e-1 5.789517783975e-1 4.028796287611e-1 5.955959009629e-1 3.948466844388e-1 5.313012793371e-1 2.938760382864e-1 5.145564056182e-1 5.136708747505e-2 5.783115806513e-2 5.894256197126e-2 5.864434983805e-2 5.443406136929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018652940854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023237738728e-1 5.036595990344e-1 4.968347386954e-1 7.523291774401e-1 4.496997164048e-1 4.473494116137e-1 1.922734105019e-1 5.137004548129e-1 4.502853331859e-2 2.422829281508e-2 8.182916778324e-3 3.559559611801e-2 4.744731944801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995623131020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848943319951e-1 5.157412552815e-1 4.516415013252e-1 7.540629194331e-1 4.488460313463e-1 4.951035584806e-1 1.784251982552e-1 5.039919529360e-1 4.687209025312e-2 3.186912003271e-2 3.533499256004e-3 3.360354427895e-2 4.703812814649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974963695931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840658423270e-1 5.919707221900e-1 3.985815788188e-1 5.600550227330e-1 3.953377707038e-1 5.418666523181e-1 2.977032304699e-1 5.266394035149e-1 4.812498186411e-2 5.843210643303e-2 6.713512910947e-2 5.297664616345e-2 5.207460928514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027508008136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040541974817e-1 5.076917728113e-1 4.393162770828e-1 7.651397539873e-1 5.068384352496e-1 5.151759547116e-1 1.777118650846e-1 4.516845308091e-1 4.843710534734e-2 3.133526624306e-2 1.039745299524e-2 2.365968423744e-2 4.606571209532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994739244145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784768417684e-1 5.173346019925e-1 4.556295878100e-1 7.454815479485e-1 4.404671623229e-1 5.051397854273e-1 1.874789973528e-1 4.983641049706e-1 4.964297275706e-2 3.542198584648e-2 3.453784962582e-3 3.255524895550e-2 4.529262203047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990645352901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787811188561e-1 5.185969694637e-1 4.490709912668e-1 7.524269198199e-1 4.456287291225e-1 5.019122071121e-1 1.776256679772e-1 5.032652885781e-1 4.759859305221e-2 3.306706469317e-2 3.280746331642e-3 3.300200955616e-2 4.638904707180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034448479191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188165028728e-1 4.966984112521e-1 4.700020642782e-1 7.523168647316e-1 4.823181119619e-1 4.913651889043e-1 1.979816178855e-1 4.652577253664e-1 4.815046265038e-2 2.711081922922e-2 1.232990640527e-2 2.722937426547e-2 4.487142938809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986018532543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.813649369625e-1 5.890078812147e-1 3.950577383477e-1 5.809228881766e-1 3.939602536700e-1 5.364124624832e-1 3.048737664621e-1 5.153819846969e-1 5.067042159529e-2 6.209589591107e-2 6.012419860764e-2 5.976752485230e-2 5.637857956267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021351221917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040008998859e-1 5.038720582884e-1 4.775276015049e-1 7.547718839576e-1 4.568110540949e-1 4.660911241110e-1 1.884712336082e-1 5.076430362016e-1 4.573546943175e-2 2.600748934043e-2 6.724697148392e-3 3.534304001787e-2 4.835163432591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018445435429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985469080738e-1 5.055643347857e-1 4.689922094850e-1 7.540336030805e-1 4.495982040625e-1 4.901534525477e-1 1.943984888892e-1 4.948700776344e-1 4.790270134171e-2 3.039968184069e-2 6.846115245148e-3 3.125257309091e-2 4.588708535145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011763969882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904468768555e-1 5.102107758065e-1 4.584700357647e-1 7.526174503916e-1 4.485709793418e-1 4.968461723545e-1 1.953310749474e-1 4.955469717965e-1 4.805795881872e-2 3.091855287410e-2 7.203642235046e-3 3.124324132292e-2 4.630023737220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991891371585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958650825273e-1 5.811776406660e-1 3.957219085331e-1 5.885177029939e-1 3.986907108238e-1 4.809165755432e-1 2.986023045994e-1 5.646251165269e-1 5.426067881869e-2 5.163407893540e-2 6.459267922537e-2 6.553045906440e-2 5.175643332769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994244172190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042850786302e-1 5.778615485691e-1 4.010943472171e-1 5.923590801000e-1 4.056134000724e-1 4.759613173216e-1 2.980724291608e-1 5.545996182729e-1 5.466879594396e-2 5.179218085057e-2 6.343951559546e-2 6.406167791051e-2 5.043518254529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008824754049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908024726096e-1 5.106768649613e-1 4.567407353896e-1 7.513627899159e-1 4.449303982696e-1 4.999120159877e-1 1.945094043731e-1 4.953451364463e-1 4.874012106208e-2 3.240830402654e-2 6.442200961202e-3 3.095486682086e-2 4.599944322497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015126421689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908894934758e-1 5.115319995654e-1 4.671623346198e-1 7.578735703817e-1 4.425247321329e-1 4.786635838982e-1 1.832893396608e-1 5.211657332362e-1 4.613901724095e-2 2.615903948373e-2 4.913123173614e-3 3.583528581809e-2 4.897916900187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998707289340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764005265281e-1 5.200444230887e-1 4.333333343547e-1 7.564134706018e-1 4.475703578716e-1 5.108762819751e-1 1.788443804473e-1 5.075453049363e-1 4.716906477875e-2 3.415243000013e-2 2.473110129100e-3 3.532097192750e-2 4.856363270107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995005924271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762611123026e-1 5.202666491419e-1 4.465018289320e-1 7.521817022645e-1 4.425316729761e-1 4.998529505352e-1 1.805887624511e-1 5.095315798836e-1 4.663492462599e-2 3.365488605744e-2 3.337698197735e-3 3.510056362885e-2 4.856159327434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016086717855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945406619546e-1 5.085180482238e-1 4.635583412023e-1 7.616339373345e-1 4.437680005276e-1 4.818643337658e-1 1.814714799961e-1 5.186715843492e-1 4.613976434072e-2 2.674758375723e-2 4.720104556107e-3 3.554171717620e-2 4.891116067044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994979755096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749871517835e-1 5.209216160900e-1 4.448780310296e-1 7.520382432653e-1 4.432989060840e-1 5.091640735884e-1 1.783901420470e-1 5.060273330041e-1 4.833166502623e-2 3.421533960129e-2 2.330967513002e-3 3.339611106356e-2 4.700017499970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993200134350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751476581638e-1 5.202071201871e-1 4.451081981193e-1 7.511129166864e-1 4.370033168684e-1 5.045374124127e-1 1.797009644594e-1 5.151024847877e-1 4.759515633462e-2 3.333208348410e-2 2.592485262322e-3 3.412615393180e-2 4.763418365200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996756733627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777524715725e-1 5.179012910827e-1 4.457539399843e-1 7.612546102625e-1 4.420896059894e-1 5.038173422356e-1 1.750541013323e-1 5.085299453832e-1 4.706810705124e-2 3.319438578628e-2 2.009787518350e-3 3.484775944400e-2 4.748338598484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997834767888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800824705758e-1 5.175727552531e-1 4.431844704205e-1 7.615389674081e-1 4.445829462105e-1 5.077610401915e-1 1.717111306417e-1 5.077938731025e-1 4.691638383674e-2 3.292942965217e-2 1.640429035764e-3 3.432985570826e-2 4.779101585159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020174549867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982941327936e-1 5.063794248896e-1 4.666829787948e-1 7.627451731704e-1 4.539659396539e-1 5.021020863665e-1 1.801268251914e-1 4.856711188617e-1 4.991381690113e-2 3.476987562251e-2 5.168931018773e-3 2.862360831028e-2 4.573063829207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993033315349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757905579072e-1 5.191474282365e-1 4.357726284621e-1 7.527295560963e-1 4.536145700390e-1 5.121553980770e-1 1.809498320167e-1 4.979950792300e-1 4.728691490609e-2 3.577960796579e-2 2.957379693372e-3 3.159954264292e-2 4.725482007602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017579850357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983757873170e-1 5.061376755821e-1 4.548465808054e-1 7.495477132437e-1 4.798120762420e-1 5.062890622107e-1 1.921814429644e-1 4.691401177719e-1 4.750678830505e-2 3.257307166919e-2 7.284864326917e-3 2.797327054949e-2 4.591139936886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997485224401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017169002238e-1 5.799378211454e-1 3.938819462515e-1 6.062139847313e-1 3.924352098586e-1 5.078518249218e-1 2.918267380556e-1 5.423563111553e-1 5.943814828832e-2 6.312116787601e-2 5.411717403517e-2 5.489533633259e-2 4.969266152551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017207650114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926700666014e-1 5.116440775645e-1 4.665582294600e-1 7.506409122460e-1 4.677440009126e-1 4.981030925422e-1 1.881572791579e-1 4.794708369096e-1 4.808202547373e-2 3.355915395777e-2 7.092865536878e-3 2.703556319743e-2 4.644954655415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982876177649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932211608788e-1 5.854962618532e-1 4.135028235846e-1 5.648810400634e-1 3.949157564606e-1 5.048769878735e-1 2.950319348957e-1 5.512454006572e-1 5.279390344761e-2 4.991656797558e-2 6.666039964998e-2 6.379633194800e-2 4.653760836049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996718737342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.007230854824e-1 5.804555785768e-1 3.990034859451e-1 6.004705064492e-1 3.909474554404e-1 5.103887312599e-1 2.909617081686e-1 5.431420846381e-1 5.800974818409e-2 6.079624440528e-2 5.692833371171e-2 5.603013471057e-2 4.886164037010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017137030812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989345510743e-1 5.053244867944e-1 4.568684229443e-1 7.499271892732e-1 4.842137194503e-1 5.041461118846e-1 1.932260957497e-1 4.639214778865e-1 4.730946502672e-2 3.268628485902e-2 7.994739230364e-3 2.726556148374e-2 4.531892515435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994165461771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823351040553e-1 5.168409356163e-1 4.497968715646e-1 7.585736523739e-1 4.430165724492e-1 5.017048381462e-1 1.734627992013e-1 5.075402219642e-1 4.724407149519e-2 3.161349419635e-2 2.373033198292e-3 3.240809058579e-2 4.725577692480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992050970716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777938389472e-1 5.187476785986e-1 4.374781804444e-1 7.509539967685e-1 4.490042934227e-1 5.076675786309e-1 1.816228045853e-1 5.048456529573e-1 4.608919949534e-2 3.301055039543e-2 3.049101844832e-3 3.308484222898e-2 4.870325239629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994963122156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805349843350e-1 5.182458658413e-1 4.408320874933e-1 7.514143943529e-1 4.549229621046e-1 5.047560811255e-1 1.788762801286e-1 5.014748654362e-1 4.575521469637e-2 3.334103578412e-2 3.447077621252e-3 3.274807277586e-2 4.861420046093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994455055184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778393620053e-1 5.187049992090e-1 4.490457510411e-1 7.550949912793e-1 4.411917390427e-1 5.069364977690e-1 1.770030934196e-1 5.040077038026e-1 4.821296084681e-2 3.369085515341e-2 2.630018573134e-3 3.337367483793e-2 4.672340820384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994111799962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826119096286e-1 5.165336304770e-1 4.475844612590e-1 7.608081046946e-1 4.459706899769e-1 4.998519090196e-1 1.723518872026e-1 5.068675574701e-1 4.665739329004e-2 3.251370736926e-2 2.086676845555e-3 3.254953363588e-2 4.772433909236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995406098994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811680668868e-1 5.172244983547e-1 4.450046722328e-1 7.601241997085e-1 4.472095060212e-1 5.070426428507e-1 1.725234849712e-1 5.041133488785e-1 4.742898818673e-2 3.233599198496e-2 1.710049621876e-3 3.225775668695e-2 4.726289260897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995102101498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791887224304e-1 5.176999781479e-1 4.483736904972e-1 7.555243056368e-1 4.472751327462e-1 5.033959002348e-1 1.785972412216e-1 5.015531151967e-1 4.777672592021e-2 3.278266600407e-2 2.758395921212e-3 3.358817622637e-2 4.658805131435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019310745802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002584822302e-1 5.062639578067e-1 4.801160425662e-1 7.533608247200e-1 4.494776771439e-1 4.656057302691e-1 1.867982389790e-1 5.149983342391e-1 4.547053123596e-2 2.529616649445e-2 6.231868333320e-3 3.660549072400e-2 4.882740106045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996632573269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775438783201e-1 5.191583042555e-1 4.438821049814e-1 7.550449553159e-1 4.479094545413e-1 5.065520546520e-1 1.781340882466e-1 5.036757389711e-1 4.814932064981e-2 3.356547067225e-2 2.512181417837e-3 3.375452817735e-2 4.675049306795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994959997598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804740836603e-1 5.173119072659e-1 4.497369481801e-1 7.572186376711e-1 4.426091368990e-1 5.021193679582e-1 1.769976328325e-1 5.045344552191e-1 4.794905957242e-2 3.348196205755e-2 2.704763606528e-3 3.318463006173e-2 4.663741261356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019693906605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004348237835e-1 5.063323886710e-1 4.539337883262e-1 7.560296170993e-1 4.821489477453e-1 4.988552993861e-1 1.860887038050e-1 4.745190227386e-1 4.699492286125e-2 3.298973568335e-2 6.376372148255e-3 2.812559870019e-2 4.686468565672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996129572673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960535659695e-1 5.840866453261e-1 3.899132812251e-1 5.902705207830e-1 4.089365331603e-1 5.377445494804e-1 2.936148761126e-1 5.104070450188e-1 4.960058209903e-2 6.342435910335e-2 5.904767656382e-2 5.717593324005e-2 5.585400459061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996992409755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757283548486e-1 5.200377924530e-1 4.495770286525e-1 7.579999892548e-1 4.439892520011e-1 4.988521066282e-1 1.793985574657e-1 5.050906490166e-1 4.765400629032e-2 3.410367276112e-2 2.360294556377e-3 3.506584847173e-2 4.713485735469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009166186502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877540931532e-1 5.141322312188e-1 4.758118763240e-1 7.544584324158e-1 4.428410734305e-1 4.665487246019e-1 1.850413711117e-1 5.208661338649e-1 4.577201908196e-2 2.514118152628e-2 6.390452502333e-3 3.553757209961e-2 4.887102517132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972549558385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944803113542e-1 5.867911317427e-1 4.011882965187e-1 5.726169221080e-1 3.862234158636e-1 5.431500836871e-1 2.851959286351e-1 5.261157912197e-1 5.005679552404e-2 5.558544053775e-2 6.364982951583e-2 5.676420847878e-2 5.073140319954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036559060810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.176985486412e-1 4.967397856149e-1 4.731248904425e-1 7.699668517772e-1 4.720175179185e-1 4.703963736234e-1 1.818668613213e-1 4.946913001613e-1 4.623329441012e-2 2.669973537946e-2 9.299358935042e-3 2.948735911114e-2 4.833718347394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021829449732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928979329616e-1 5.104063251414e-1 4.480271525127e-1 7.689081504535e-1 4.700619539992e-1 5.011293925675e-1 1.759033431473e-1 4.885957621833e-1 4.728363849746e-2 3.662077746857e-2 4.999266863287e-3 2.894911082850e-2 4.804664310758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006081702038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822441371656e-1 5.144989252668e-1 4.435609297968e-1 7.723257987959e-1 4.525092808833e-1 5.012927288812e-1 1.728972500517e-1 5.006108048860e-1 4.658954374775e-2 3.436691663125e-2 1.685893679833e-3 3.574192781869e-2 4.775756443287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000029548811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787502646005e-1 5.169057204989e-1 4.470056981074e-1 7.515413312382e-1 4.529940270064e-1 4.994203905437e-1 1.843542661269e-1 5.009160498549e-1 4.674157210788e-2 3.509626570634e-2 3.197674839336e-3 3.566536536632e-2 4.744092281433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993006825534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773340299677e-1 5.198576592142e-1 4.466208168394e-1 7.504399106163e-1 4.421840610928e-1 5.087337996117e-1 1.795111409260e-1 5.022695430468e-1 4.912994028211e-2 3.381974647174e-2 2.479573429000e-3 3.437867853452e-2 4.624792550201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982785921496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891666785491e-1 5.868561054921e-1 3.848192051600e-1 5.921309107243e-1 3.902840085106e-1 5.479228351152e-1 2.881743339578e-1 5.219194702751e-1 5.072728655856e-2 6.103183956919e-2 5.821406740990e-2 5.676393765133e-2 5.477524252277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981945080317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922222486166e-1 5.871254514177e-1 3.904317472609e-1 5.768511880361e-1 3.928471155119e-1 5.473520489312e-1 2.911206951108e-1 5.227157205440e-1 5.010753714151e-2 5.930892147903e-2 6.504857778698e-2 5.505753315475e-2 5.175629532541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014532320484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921734504142e-1 5.114702746010e-1 4.720660310234e-1 7.620944426158e-1 4.460594393058e-1 4.704895883503e-1 1.809148336750e-1 5.182646089622e-1 4.631189080464e-2 2.536671353700e-2 5.449017868488e-3 3.513588541926e-2 4.873614390705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996186512717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777860954053e-1 5.185412036074e-1 4.468398630754e-1 7.535987900933e-1 4.463225240517e-1 5.057432934522e-1 1.788361418972e-1 5.042016957316e-1 4.795616323716e-2 3.335690885477e-2 2.472739904368e-3 3.387933833538e-2 4.665175507153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997635245648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787218984555e-1 5.184603772464e-1 4.411737725006e-1 7.582516294606e-1 4.448166661622e-1 5.082356593685e-1 1.758490867216e-1 5.084441539676e-1 4.720550834633e-2 3.304292962627e-2 1.903179298152e-3 3.338259335439e-2 4.814779113964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011960662584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912379859652e-1 5.109151226041e-1 4.413460300879e-1 7.554450140993e-1 4.716882931785e-1 5.132846753022e-1 1.835154875197e-1 4.830543038281e-1 4.803110067600e-2 3.347930728954e-2 5.190130830504e-3 2.786628629993e-2 4.690692490328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994967349190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787015034607e-1 5.187015261967e-1 4.498392258734e-1 7.541418247376e-1 4.397543102661e-1 5.073443202887e-1 1.769862120521e-1 5.050728295240e-1 4.845428899052e-2 3.362235298637e-2 2.614430929539e-3 3.327054783353e-2 4.646397605098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993812179383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818178694644e-1 5.175863724563e-1 4.413542547350e-1 7.515202132647e-1 4.528423059490e-1 5.035490984579e-1 1.787281711690e-1 5.028670711174e-1 4.570887922987e-2 3.314986836187e-2 3.334673584831e-3 3.271911269154e-2 4.863428890134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978512742336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942512873715e-1 5.855296149186e-1 4.272806187112e-1 5.567464378275e-1 3.897453587264e-1 4.955130818422e-1 2.953858179710e-1 5.566419433988e-1 5.095697137239e-2 4.555005741729e-2 7.029652639106e-2 6.385626628329e-2 4.675876010520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016809461327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940682188944e-1 5.106489380397e-1 4.634754671652e-1 7.533812159139e-1 4.656468344416e-1 4.996644182946e-1 1.860023225818e-1 4.823029855381e-1 4.765105822444e-2 3.216052401572e-2 7.022939881890e-3 2.817974918722e-2 4.660478914851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997967950620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754214401349e-1 5.200196980528e-1 4.452604262933e-1 7.587975960313e-1 4.425372868641e-1 5.064997111516e-1 1.758636330296e-1 5.091476793829e-1 4.765002701087e-2 3.458034843120e-2 1.748453659192e-3 3.276859307628e-2 4.767305750171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001884454493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794284904056e-1 5.163868153345e-1 4.503512305226e-1 7.630268874899e-1 4.424341376541e-1 5.041138977458e-1 1.776054055846e-1 5.036885263054e-1 4.816419088281e-2 3.513873399587e-2 2.389776021413e-3 3.292573701895e-2 4.623062553140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995805252200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772005002146e-1 5.185383833149e-1 4.393716850550e-1 7.535024724085e-1 4.510697168559e-1 5.102626342813e-1 1.802590924366e-1 4.996520918363e-1 4.760235336358e-2 3.575387105598e-2 2.912880987671e-3 3.263717143398e-2 4.704239895519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018658985858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965601803913e-1 5.067956743786e-1 4.644859407688e-1 7.677171346406e-1 4.497314221717e-1 5.030598089135e-1 1.787507644536e-1 4.882522552303e-1 4.961331574452e-2 3.342795624924e-2 5.612595973557e-3 2.911078365394e-2 4.554115328838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002446767460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818574968611e-1 5.164762879721e-1 4.525585666638e-1 7.621034955867e-1 4.395988980413e-1 5.070995616122e-1 1.731373438046e-1 5.034844209738e-1 4.939899167792e-2 3.662830677250e-2 1.756353562177e-3 3.290658531577e-2 4.544045861634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298356757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758508874781e-1 5.196036512701e-1 4.448076107716e-1 7.585014034710e-1 4.456808755473e-1 5.042105633378e-1 1.751303847658e-1 5.080619303394e-1 4.716971034696e-2 3.580542337739e-2 1.956650892965e-3 3.280053803801e-2 4.771872712078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014952256425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912399799490e-1 5.111710991562e-1 4.442348000875e-1 7.546619429292e-1 4.765066550470e-1 5.104313085910e-1 1.846007579894e-1 4.799839477686e-1 4.783866915315e-2 3.382752081800e-2 6.044485345137e-3 2.733951375944e-2 4.707157583141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998655105529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791572716562e-1 5.179402923096e-1 4.410585200008e-1 7.597906051483e-1 4.461926932883e-1 5.070780453132e-1 1.756495732023e-1 5.075571212142e-1 4.682149615795e-2 3.366898994538e-2 1.879441598240e-3 3.360006524853e-2 4.826099044594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998341836115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806348779826e-1 5.167719123944e-1 4.421287934101e-1 7.620382186574e-1 4.487886038647e-1 5.059464832847e-1 1.731768068468e-1 5.058063992399e-1 4.695695843521e-2 3.343075121211e-2 1.859210573068e-3 3.319158955642e-2 4.761123065747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998798694801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801083361976e-1 5.173182918469e-1 4.449055505173e-1 7.579036237233e-1 4.410663767592e-1 5.059058738441e-1 1.773417365261e-1 5.102387092861e-1 4.778006264994e-2 3.233115780065e-2 2.183992187686e-3 3.441392501054e-2 4.730105845181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986683418250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916873685555e-1 5.855326332299e-1 4.016383290296e-1 5.906763403664e-1 3.853304570618e-1 5.369157177781e-1 2.910390262141e-1 5.219452413109e-1 5.127405940820e-2 5.852770370231e-2 5.772355813628e-2 6.044009704401e-2 5.395288641266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974312790191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918472979199e-1 5.873536734289e-1 3.798982689432e-1 5.753271310046e-1 4.023642826424e-1 5.518933003371e-1 2.865910000413e-1 5.220771299064e-1 4.817412314468e-2 6.102767209570e-2 6.468661083001e-2 5.050751814879e-2 5.256478174768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015995090523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926501147030e-1 5.095847656958e-1 4.639913404466e-1 7.675430504385e-1 4.483439775859e-1 4.789278198022e-1 1.771923640001e-1 5.167273079947e-1 4.650640660571e-2 2.646173912927e-2 4.365518475492e-3 3.443389231693e-2 4.926679332867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995651238146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746029700087e-1 5.201920248360e-1 4.492920029556e-1 7.523890597015e-1 4.435210847525e-1 5.010280918351e-1 1.796993057422e-1 5.081493380381e-1 4.752991475771e-2 3.506063727164e-2 2.491631884422e-3 3.461341204717e-2 4.708176431594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022523068673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006632005197e-1 5.058905303788e-1 4.604878191791e-1 7.647310623027e-1 4.562615762890e-1 4.821428830978e-1 1.762265819660e-1 5.122459104765e-1 4.639595171850e-2 2.695953308732e-2 3.574828276729e-3 3.690666678402e-2 5.003652459697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016260738712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980215148686e-1 5.076587540736e-1 4.421201908739e-1 7.649880603965e-1 4.691636563381e-1 5.106437620825e-1 1.764682652956e-1 4.847646988679e-1 4.860949738633e-2 3.339573780265e-2 3.780821603817e-3 2.947516029897e-2 4.717061882394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997552073019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781593208766e-1 5.179677694078e-1 4.478079670989e-1 7.612058957617e-1 4.392821996629e-1 5.065504314553e-1 1.766811246735e-1 5.057797292289e-1 4.849746052017e-2 3.423330889020e-2 2.227546653581e-3 3.292467733266e-2 4.623464145723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998451037875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795221376742e-1 5.175811206778e-1 4.410427008633e-1 7.630928324551e-1 4.492851537722e-1 5.046947472660e-1 1.723548779296e-1 5.071087264927e-1 4.677262654681e-2 3.460553839594e-2 1.714378763649e-3 3.258576029526e-2 4.809043674252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984883842812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855070136951e-1 5.873550691181e-1 4.034142867138e-1 5.877253176449e-1 3.845754360534e-1 5.335194065097e-1 2.973349152562e-1 5.206569012068e-1 5.162633363191e-2 5.941956774102e-2 5.909485667029e-2 6.045677602146e-2 5.419796254984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013484481706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974517194856e-1 5.074188933248e-1 4.509040584325e-1 7.560037062787e-1 4.679329014019e-1 5.021498704331e-1 1.830350993442e-1 4.862377998033e-1 4.737739719171e-2 3.265610105946e-2 5.189442273556e-3 2.961711375208e-2 4.751037892510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992519528715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772844676243e-1 5.195946246296e-1 4.427746124369e-1 7.533063078190e-1 4.448644543533e-1 5.074902090876e-1 1.784196478608e-1 5.055693864693e-1 4.789649574321e-2 3.308012363418e-2 2.643674465667e-3 3.272555023448e-2 4.686997435683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993068334900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763677943301e-1 5.189241658519e-1 4.498451207144e-1 7.538698303365e-1 4.366572899968e-1 5.018939674167e-1 1.802286325966e-1 5.120459727247e-1 4.783511660979e-2 3.235415508694e-2 2.687723664676e-3 3.344798059496e-2 4.691058497628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016809264859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961049649557e-1 5.082960230138e-1 4.450906279132e-1 7.515194729902e-1 4.799188861828e-1 5.086945924408e-1 1.893071333706e-1 4.762644332858e-1 4.728541590376e-2 3.368093470704e-2 7.084544998374e-3 2.667587491786e-2 4.688636017956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974809781852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877474193402e-1 5.877825091831e-1 3.833455562009e-1 5.656453742128e-1 4.106905772999e-1 5.485627461931e-1 2.974262614906e-1 5.154125620019e-1 4.810417662497e-2 6.119803418070e-2 6.655855338809e-2 5.079765218549e-2 5.153835955005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015176740258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931799967512e-1 5.101032153477e-1 4.641308363098e-1 7.601142293900e-1 4.458557246978e-1 4.807819539059e-1 1.793543246252e-1 5.193375148236e-1 4.661223106568e-2 2.645235190573e-2 4.815429810864e-3 3.553706623156e-2 4.890186539339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997536952944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796953108762e-1 5.181442095568e-1 4.437643837060e-1 7.564079404682e-1 4.434923698904e-1 5.063629144163e-1 1.787927786009e-1 5.047094450724e-1 4.809996299789e-2 3.339494462638e-2 2.703501286602e-3 3.490431264881e-2 4.706487879680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994662618884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776838523037e-1 5.189657922236e-1 4.442198264052e-1 7.591256434703e-1 4.453715015204e-1 5.086755440869e-1 1.734405746114e-1 5.056120033057e-1 4.764715764568e-2 3.235685562298e-2 1.800955098805e-3 3.262711099253e-2 4.713580159670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998924783561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802067044159e-1 5.172313398143e-1 4.477137788981e-1 7.580070850472e-1 4.457071138127e-1 5.015036928660e-1 1.782618073732e-1 5.065012509961e-1 4.676262311105e-2 3.274128327980e-2 2.668327734247e-3 3.368228346096e-2 4.793749275136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999473027590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822025072145e-1 5.159327693521e-1 4.539553699146e-1 7.562801171304e-1 4.437639201553e-1 4.961404403543e-1 1.790211599511e-1 5.067869502723e-1 4.734654481709e-2 3.266624100535e-2 3.394938169502e-3 3.494027361500e-2 4.704179563837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018261749943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965729960721e-1 5.075082138107e-1 4.819167780232e-1 7.518898072932e-1 4.477948494158e-1 4.636709670569e-1 1.888385427107e-1 5.183302782038e-1 4.535753141858e-2 2.503810591561e-2 6.846130613470e-3 3.615473900703e-2 4.834281040176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994075614871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792673661830e-1 5.185021793121e-1 4.396387044602e-1 7.501633622736e-1 4.478791128692e-1 5.056754872500e-1 1.797681458361e-1 5.079183661882e-1 4.620240563865e-2 3.290730283886e-2 2.835163828509e-3 3.431793483899e-2 4.900008335334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994362599070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799648633607e-1 5.178673500652e-1 4.466560446588e-1 7.592322734154e-1 4.410400974597e-1 5.068539460929e-1 1.725433052773e-1 5.082232687732e-1 4.789206368072e-2 3.238763506310e-2 1.950749826304e-3 3.288789263165e-2 4.686310876470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998622185959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800422888246e-1 5.167948199894e-1 4.518794624032e-1 7.585109439619e-1 4.453778121004e-1 5.014652354120e-1 1.775074783969e-1 5.032455393502e-1 4.791274879849e-2 3.229460371771e-2 2.762631758437e-3 3.442354738834e-2 4.640507385759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997138329956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814042313607e-1 5.169021120165e-1 4.448324995621e-1 7.589949868628e-1 4.443440867999e-1 5.043930905092e-1 1.756259859814e-1 5.081836634597e-1 4.719441471929e-2 3.196781121108e-2 2.712710664938e-3 3.318806592511e-2 4.739467088298e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995132385153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209919074405e0 4.034274127036e-1 1.171584590511e0 1.137626932236e0 1.873700589184e0 1.438523194770e-1 7.648207156061e-2 -6.938002156869e-2 5.244466845149e-3 1.688484473867e-2 1.259379640966e-2 9.627374810206e-3 3.568933841905e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993821873990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215750150608e0 4.000233698128e-1 1.694313970496e0 1.131617229218e0 1.358627899545e0 -1.492927284499e-2 7.327346365579e-2 8.795295804913e-2 3.936432482610e-3 1.122940280559e-2 1.253451919626e-2 1.476989105585e-2 4.721859911018e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985376522077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205084541359e0 4.065508252255e-1 1.699493660119e0 1.127283290025e0 1.346022418130e0 -1.370734687503e-2 7.437998604906e-2 9.303069999720e-2 3.813073771846e-3 1.132801907504e-2 1.267108130806e-2 1.492944028182e-2 4.496833610727e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991818893376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205365348726e0 4.058975979045e-1 1.165126448259e0 1.141643332322e0 1.869866926716e0 1.451158979074e-1 7.781856977070e-2 -6.713357122174e-2 5.232090885090e-3 1.719369243460e-2 1.243981612164e-2 9.765765918406e-3 3.486977633290e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992980006536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221173632282e0 3.973480136781e-1 1.689576424847e0 1.139707979675e0 1.347560945354e0 -1.286483347432e-2 7.481695059166e-2 8.853453626411e-2 3.999996844819e-3 1.112241957812e-2 1.257554445832e-2 1.468309379340e-2 4.745302642845e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989726576343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209947014202e0 4.029375069398e-1 1.697077196118e0 1.126349208693e0 1.348739258309e0 -1.300417939334e-2 7.598813192707e-2 9.391064837705e-2 4.160826167431e-3 1.119377503603e-2 1.283781587609e-2 1.478939797237e-2 4.799976117087e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995212697326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227569516935e0 3.944179925479e-1 1.171340253656e0 1.139641850860e0 1.869880752378e0 1.394305625784e-1 7.425244166718e-2 -6.815654074466e-2 4.948340700304e-3 1.653525355667e-2 1.255867698935e-2 9.148347677257e-3 3.645248525686e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993076431209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217566213190e0 4.011858560858e-1 1.658968622761e0 1.126225323186e0 1.392344751773e0 -5.020930433490e-3 7.618197425386e-2 7.759913494646e-2 3.760286438982e-3 1.148965671258e-2 1.246206341023e-2 1.549374783729e-2 4.819731046477e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954235435950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.164582985695e0 4.287560158994e-1 1.131066745886e0 1.110806120172e0 1.842310966121e0 1.854115909839e-1 8.690846833112e-2 -4.685256998428e-2 5.303333605140e-3 1.737825975783e-2 1.488592243207e-2 9.542767552701e-3 4.134829497836e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984510559480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204482256962e0 4.079280895656e-1 1.663007706811e0 1.122742655211e0 1.373520743590e0 -3.238034076593e-3 8.104651973409e-2 8.627455679397e-2 3.971178132530e-3 1.158128659535e-2 1.253852244419e-2 1.570025563611e-2 4.954822078899e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979235626889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202438255938e0 4.090026609437e-1 1.679037315940e0 1.116505805989e0 1.367926011091e0 -6.917781294958e-3 7.742213423542e-2 8.645757730251e-2 3.712316794982e-3 1.147255462980e-2 1.254818405700e-2 1.520352446032e-2 4.427066801763e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977040129412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191790257245e0 4.138415995765e-1 1.700673402104e0 1.114874959462e0 1.333304862248e0 -9.462289993749e-3 7.963163557579e-2 1.037316188115e-1 4.101557019169e-3 1.135723695941e-2 1.324007107913e-2 1.511384752900e-2 4.841371798037e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971405739468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190255135668e0 4.156415779040e-1 1.681256743454e0 1.113470846843e0 1.345268129029e0 -5.432518988804e-3 7.983707766093e-2 1.025682870048e-1 4.065246967463e-3 1.152957703258e-2 1.307762327987e-2 1.517464270885e-2 4.693370905193e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969831758731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183953204936e0 4.184522747036e-1 1.680865224739e0 1.110623919739e0 1.343968536928e0 -2.679844327204e-3 8.034667645321e-2 1.053476257689e-1 4.085878661799e-3 1.143291629135e-2 1.356944642322e-2 1.506667440351e-2 4.799224009267e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004347555302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238814483912e0 3.880457159818e-1 1.696366897244e0 1.146480146333e0 1.358665206890e0 -1.883272985162e-2 7.000774872916e-2 7.872048843681e-2 3.876871191939e-3 1.094799005850e-2 1.210162233479e-2 1.443605799366e-2 4.717056047554e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984545211314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210366784131e0 4.033923010061e-1 1.166094851835e0 1.127138379623e0 1.856969203100e0 1.532613125268e-1 7.807330628988e-2 -5.909834601219e-2 5.227425227195e-3 1.668551721096e-2 1.326910919738e-2 9.192427665843e-3 3.972939513318e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984466005058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208175285051e0 4.044993997198e-1 1.168888172465e0 1.130110959012e0 1.856077487942e0 1.538516212438e-1 7.596402721049e-2 -6.138978535314e-2 5.235012859147e-3 1.650959321625e-2 1.334260073391e-2 9.243403904689e-3 3.958227052578e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969833928828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183610096261e0 4.183259553311e-1 1.673526732482e0 1.121304184180e0 1.339936854187e0 -2.669458079889e-4 7.967701444894e-2 1.046951113620e-1 4.182447716463e-3 1.154687494789e-2 1.347049172263e-2 1.503432555461e-2 4.790786442713e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.764239753061e-2" y3="-1.939451823076e-2" z3="4.840839447761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186029511711e0" y3="6.842838892409e-1" z3="-5.196283958498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154795315100e0" y3="2.124372565289e0" z3="-3.099727864957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645282720988e-2" y3="2.883709650949e0" z3="6.294251483208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523824783121e0" y3="-6.090522364817e-3" z3="8.698292463569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275051313289e0" y3="6.811292858504e-1" z3="-2.066599215145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284716632881e0" y3="2.186349629088e0" z3="-1.275628820951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517960675397e0" y3="2.866656604837e0" z3="2.049573161453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956656131764e0" y3="1.662703012500e-2" z3="5.403427202841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716428653693e0" y3="7.202764042524e-1" z3="4.079999274283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693512068629e0" y3="2.143077643821e0" z3="6.703982042989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907298461139e0" y3="2.890552912156e0" z3="-1.538082955213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384534778768e0" y3="-1.297458811847e-2" z3="-2.672586978768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186634866183e0" y3="6.898564026477e-1" z3="-9.418813734181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212258301824e0" y3="2.145098176041e0" z3="-3.229540584950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402709257817e0" y3="2.880019016340e0" z3="3.969916368669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880110771340e0" y3="-1.657146442509e-2" z3="1.126125422099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649234384524e0" y3="6.855838896687e-1" z3="-2.226609519047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655653108263e0" y3="2.192903420088e0" z3="-8.834139631145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865076666479e0" y3="2.858664814412e0" z3="3.504007810951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230207115245e1" y3="-1.128002261964e-2" z3="1.920892525012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106632398340e1" y3="7.014442885967e-1" z3="2.066082476396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106165135476e1" y3="2.144009785796e0" z3="3.342418192924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227230783402e1" y3="2.865067154742e0" z3="3.761372543395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471721580773e1" y3="1.563584147557e-2" z3="-3.220376792308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351553045291e1" y3="6.955617098928e-1" z3="8.944218595619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347297720416e1" y3="2.152228502449e0" z3="-6.404301236837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475096512585e1" y3="2.899334003980e0" z3="-9.361241080974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724063765808e1" y3="-2.587663553271e-2" z3="-2.912073340299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594002721973e1" y3="7.391908545219e-1" z3="-3.530631898024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599637596987e1" y3="2.162953564179e0" z3="-7.286730085633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719321324355e1" y3="2.828894935561e0" z3="-4.967343224781e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969521082482e1" y3="1.662675236551e-2" z3="4.472961214108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847099468341e1" y3="7.300088992299e-1" z3="-7.458560899102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842822163223e1" y3="2.109130646899e0" z3="-8.467350601492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965906286599e1" y3="2.861972522826e0" z3="-2.500220006162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712098179434e-2" y3="4.238964268461e0" z3="3.007699768081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231924013319e0" y3="4.950412501135e0" z3="3.239011424490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234377702851e0" y3="6.379392209723e0" z3="4.578169765418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.310867088811e-3" y3="7.091046578883e0" z3="4.683498232284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495772705034e0" y3="4.276865376825e0" z3="3.779801006508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251382540147e0" y3="4.975257403321e0" z3="4.171136791408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237269935011e0" y3="6.373778038119e0" z3="4.535237787815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472927509251e0" y3="7.103367228156e0" z3="3.484396774956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937223694477e0" y3="4.291193629128e0" z3="2.371066647327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719411012585e0" y3="4.979806049314e0" z3="3.963104980597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728479738094e0" y3="6.402687764891e0" z3="3.202091919584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922925838553e0" y3="7.070693863050e0" z3="7.489525529081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388118331691e0" y3="4.250296948664e0" z3="2.526953500700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150489310186e0" y3="4.967199345008e0" z3="2.484762012696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162746974423e0" y3="6.390533278182e0" z3="1.668805977889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387317820796e0" y3="7.059845986238e0" z3="7.047800821022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845132050142e0" y3="4.265623132903e0" z3="5.129303814169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612407382173e0" y3="4.965640764597e0" z3="4.145628350356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610844617354e0" y3="6.368341661202e0" z3="2.769038756136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850059318541e0" y3="7.053654324940e0" z3="2.248581744196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229262703043e1" y3="4.259402274333e0" z3="5.158549839760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107267158111e1" y3="4.976039331916e0" z3="5.852304211493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105977025267e1" y3="6.394496799128e0" z3="4.424814004973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230442638340e1" y3="7.115738963872e0" z3="3.667694914316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475724568492e1" y3="4.304627074460e0" z3="2.876669853151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353850405260e1" y3="4.984250190617e0" z3="4.576100131799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354212624618e1" y3="6.397331202222e0" z3="4.668167855993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476930980934e1" y3="7.098207115950e0" z3="3.494230687502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722192581986e1" y3="4.264116334197e0" z3="9.535808051859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598400090434e1" y3="4.988383526035e0" z3="2.157383482790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597761911961e1" y3="6.386586641698e0" z3="2.235544054717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718501981928e1" y3="7.119527428222e0" z3="-9.823199777141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967842805950e1" y3="4.262533551360e0" z3="1.435767576815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843684718215e1" y3="4.931149198735e0" z3="1.544690793083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848096369989e1" y3="6.373622482224e0" z3="-4.378334186839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968424299582e1" y3="7.101487764523e0" z3="3.126291390389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.385398676651e-2" y3="8.490142945043e0" z3="3.214449658603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233500814536e0" y3="9.218128942202e0" z3="3.104919024526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231931276782e0" y3="1.065180205331e1" z3="2.304027263886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.867741536035e-2" y3="1.137931215550e1" z3="8.136227390534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445448113111e0" y3="8.471890362488e0" z3="1.817626599414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.194972868532e0" y3="9.170368662702e0" z3="-2.699441979106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224451573711e0" y3="1.064961239011e1" z3="-1.741840430881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485465631925e0" y3="1.136022355294e1" z3="6.592212058809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893981534970e0" y3="8.466806618320e0" z3="-3.482945905414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632764902701e0" y3="9.217867147165e0" z3="-2.137500772501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685896968681e0" y3="1.065713625238e1" z3="5.283337434882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912735693570e0" y3="1.134304708544e1" z3="2.025718903074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410026355478e0" y3="8.483733140432e0" z3="-2.396357602432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146952109882e0" y3="9.246751781910e0" z3="-3.628572734289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149446432486e0" y3="1.065269588056e1" z3="7.314744610570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364136818257e0" y3="1.131661435406e1" z3="2.464333272804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837162083948e0" y3="8.462470108507e0" z3="-1.728390954599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622115974284e0" y3="9.224109124046e0" z3="4.992494497770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612671631357e0" y3="1.059482975695e1" z3="1.772179665063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856631703590e0" y3="1.131317850409e1" z3="2.159510666211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232014913383e1" y3="8.455853287306e0" z3="2.929128730127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110860427598e1" y3="9.206034209563e0" z3="-2.896644498589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108223376337e1" y3="1.064431125394e1" z3="1.912732817110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228393325753e1" y3="1.134482752898e1" z3="9.134012062748e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479438798409e1" y3="8.497615093835e0" z3="1.098273883907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355932632075e1" y3="9.138484162545e0" z3="-2.418007115581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046984296e1" y3="1.069058683858e1" z3="-2.513354544749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476992643217e1" y3="1.138183701200e1" z3="3.453089137165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721523099601e1" y3="8.554507690899e0" z3="1.492654260241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598028707132e1" y3="9.236624723121e0" z3="8.826845617140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598573167285e1" y3="1.066746503530e1" z3="3.498327746719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722508578886e1" y3="1.133572614406e1" z3="1.135282317060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966325472144e1" y3="8.509508669693e0" z3="3.160424942379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842640302776e1" y3="9.225101933195e0" z3="2.491699910648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843209096175e1" y3="1.064929869663e1" z3="2.507112012740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967023958614e1" y3="1.136596157483e1" z3="2.623718198789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.912611837936e-3" y3="1.275524173088e1" z3="1.653072926262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208663034803e0" y3="1.350246074842e1" z3="1.395880308585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223824279009e0" y3="1.490587379318e1" z3="3.369325955776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.337102427722e-3" y3="1.562787787752e1" z3="-3.457155444116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490566468216e0" y3="1.275502000932e1" z3="1.303933016514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262812556318e0" y3="1.344622147045e1" z3="-2.481159934892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283514861077e0" y3="1.491950309220e1" z3="-3.534173159237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492747151984e0" y3="1.562660796789e1" z3="6.319153643064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910466183363e0" y3="1.275530983204e1" z3="3.515169226466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691419420011e0" y3="1.346573451898e1" z3="2.659628755884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683556069535e0" y3="1.490431315030e1" z3="2.505994935345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917292196675e0" y3="1.560418803464e1" z3="3.293493274300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373612474704e0" y3="1.273865934108e1" z3="3.839042780734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150057544045e0" y3="1.345540995935e1" z3="4.047468978608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154201652480e0" y3="1.487315717839e1" z3="3.576371054421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375697064576e0" y3="1.554929790596e1" z3="2.144153532508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847762033801e0" y3="1.272725835585e1" z3="2.961099179453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598817997722e0" y3="1.344395608962e1" z3="3.297321910673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584429754422e0" y3="1.484646045841e1" z3="2.026428608175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805801607132e0" y3="1.557152783028e1" z3="-1.848732896823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229542332235e1" y3="1.273850155135e1" z3="3.027258439629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106427767413e1" y3="1.342075983446e1" z3="2.700253468418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109167719948e1" y3="1.482500057731e1" z3="-1.025533728523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233354345742e1" y3="1.556251287807e1" z3="2.728486815926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473274167340e1" y3="1.277541810171e1" z3="1.957331553125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352880457642e1" y3="1.346558975821e1" z3="2.896153302031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351927138093e1" y3="1.489677204525e1" z3="2.233594996453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476867780749e1" y3="1.562696291282e1" z3="2.903715720246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724910094287e1" y3="1.277552104372e1" z3="-8.592826025771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596055498622e1" y3="1.352132951188e1" z3="-3.096914422595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599385126294e1" y3="1.493502266151e1" z3="2.996931860435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721755630396e1" y3="1.562410853338e1" z3="3.423346703174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968222876213e1" y3="1.278494605634e1" z3="2.500746070653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847568728096e1" y3="1.350807788482e1" z3="2.097380151161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845834779204e1" y3="1.490295758401e1" z3="2.714977867795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969014762587e1" y3="1.561570719545e1" z3="2.105947873644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.186597631515e-3" y3="1.709660526630e1" z3="-1.512750265450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231654769555e0" y3="1.776635868393e1" z3="2.377285549479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215017825269e0" y3="1.917594256803e1" z3="2.891702535185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.333161982564e-2" y3="1.987057870115e1" z3="2.180985434269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482181500962e0" y3="1.703031294759e1" z3="1.827976958104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272743605294e0" y3="1.777317394135e1" z3="1.146699919723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269213234805e0" y3="1.915359145795e1" z3="2.181679851244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511662153793e0" y3="1.986120390050e1" z3="2.300215042157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905926299064e0" y3="1.700423972571e1" z3="2.820624074266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708418892069e0" y3="1.773057544340e1" z3="3.084050279587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724495056625e0" y3="1.915338516611e1" z3="2.659449583548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951199480659e0" y3="1.987325088892e1" z3="1.936996059710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401597978288e0" y3="1.697422535777e1" z3="-1.368409548869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123442006681e0" y3="1.772934557226e1" z3="-4.810675217883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170768976318e0" y3="1.917318354225e1" z3="1.484036748477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391836301872e0" y3="1.985385530111e1" z3="1.035733747321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847787533203e0" y3="1.702554813893e1" z3="-8.937825360450e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641803177292e0" y3="1.772809966291e1" z3="4.488802645073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632564007183e0" y3="1.912717618850e1" z3="9.698984282404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859040177891e0" y3="1.983394491909e1" z3="1.336078261432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230154767709e1" y3="1.698496208602e1" z3="-2.928819362905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105654686027e1" y3="1.771867531821e1" z3="-4.771307716371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108209273767e1" y3="1.912239516524e1" z3="8.430012370942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231167491299e1" y3="1.984767466813e1" z3="1.057550693427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478800405733e1" y3="1.702360175575e1" z3="2.079055688443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358454591058e1" y3="1.773907196280e1" z3="-1.971027575774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354311872356e1" y3="1.917506248458e1" z3="3.595102575286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475396401781e1" y3="1.987591194830e1" z3="4.155508917751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721977294998e1" y3="1.703847316405e1" z3="3.891810520189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599569277411e1" y3="1.773918366830e1" z3="3.041096925761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600031385677e1" y3="1.915504118657e1" z3="1.300915285767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721814386933e1" y3="1.983479245420e1" z3="8.993606460518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968527375573e1" y3="1.705030376265e1" z3="2.859665629187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845280734513e1" y3="1.775235743722e1" z3="3.718648259395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844595399007e1" y3="1.915961638779e1" z3="2.745632905679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967383389662e1" y3="1.987725929956e1" z3="2.258283614142e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.105848298636e-1" y3="1.649881445956e1" z3="-1.498098153692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.669075098045e0" y3="1.730506367436e1" z3="-1.352517580359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303998698830e1" y3="1.734031141045e1" z3="-1.501540208204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395491537373e0" y3="1.410655481604e1" z3="-1.542042572877e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042598744182e1" y3="1.509628678213e1" z3="-1.404218964877e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657643234377e1" y3="1.321366704170e1" z3="-1.312571256557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.177242492672e0" y3="9.823527065031e0" z3="-1.365959915714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.882955170470e0" y3="8.900902776050e0" z3="-1.560964610346e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354145277730e1" y3="9.913411181500e0" z3="-1.461181508819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109297959652e0" y3="8.778625622278e0" z3="-1.522374724183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042806446323e1" y3="8.761515204435e0" z3="-1.491599403962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788253520765e1" y3="6.748196101548e0" z3="-1.316702890354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.793534548876e0" y3="2.590080587161e0" z3="-1.525467737653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491752352125e0" y3="2.632122819640e0" z3="-1.476941554817e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399213839508e1" y3="2.645412901220e0" z3="-1.343989930397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306651909726e0" y3="1.475854158795e0" z3="-1.414889036310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.760041020112e0" y3="1.509157538085e0" z3="-1.399667764686e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660280250676e1" y3="2.740796303201e-1" z3="-1.562206029033e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0176,-.0194,.0484;-1.186,.6843,-.052;-1.1548,2.1244,-.31;.0365,2.8837,.0629;2.5238,-.0061,.087;1.2751,.6811,-.2067;1.2847,2.1863,-.1276;2.518,2.8667,.205;4.9567,.0166,.054;3.7164,.7203,.0408;3.6935,2.1431,.067;4.9073,2.8906,-.1538;7.3845,-.013,-.0267;6.1866,.6899,-.0942;6.2123,2.1451,-.323;7.4027,2.88,.0397;9.8801,-.0166,.1126;8.6492,.6856,-.2227;8.6557,2.1929,-.0883;9.8651,2.8587,.3504;12.3021,-.0113,.1921;11.0663,.7014,.2066;11.0617,2.144,.3342;12.2723,2.8651,.3761;14.7172,.0156,-.0322;13.5155,.6956,.0894;13.473,2.1522,-.064;14.751,2.8993,-.0936;17.2406,-.0259,-.2912;15.94,.7392,-.3531;15.9964,2.163,-.0729;17.1932,2.8289,-.005;19.6952,.0166,.0447;18.471,.73,-.0746;18.4282,2.1091,-.0847;19.6591,2.862,-.25;.0171,4.239,.3008;-1.2319,4.9504,.3239;-1.2344,6.3794,.4578;-.0083,7.091,.4683;2.4958,4.2769,.378;1.2514,4.9753,.4171;1.2373,6.3738,.4535;2.4729,7.1034,.3484;4.9372,4.2912,.2371;3.7194,4.9798,.3963;3.7285,6.4027,.3202;4.9229,7.0707,.0749;7.3881,4.2503,.2527;6.1505,4.9672,.2485;6.1627,6.3905,.1669;7.3873,7.0598,.0705;9.8451,4.2656,.5129;8.6124,4.9656,.4146;8.6108,6.3683,.2769;9.8501,7.0537,.2249;12.2926,4.2594,.5159;11.0727,4.976,.5852;11.0598,6.3945,.4425;12.3044,7.1157,.3668;14.7572,4.3046,.2877;13.5385,4.9843,.4576;13.5421,6.3973,.4668;14.7693,7.0982,.3494;17.2219,4.2641,.0954;15.984,4.9884,.2157;15.9776,6.3866,.2236;17.185,7.1195,-.0982;19.6784,4.2625,.1436;18.4368,4.9311,.1545;18.481,6.3736,-.0438;19.6842,7.1015,.3126;-.0339,8.4901,.3214;-1.2335,9.2181,.3105;-1.2319,10.6518,.2304;-.0187,11.3793,.0814;2.4454,8.4719,.1818;1.195,9.1704,-.027;1.2245,10.6496,-.1742;2.4855,11.3602,.0659;4.894,8.4668,-.3483;3.6328,9.2179,-.2138;3.6859,10.6571,.0528;4.9127,11.343,.2026;7.41,8.4837,-.2396;6.147,9.2468,-.3629;6.1494,10.6527,.0731;7.3641,11.3166,.2464;9.8372,8.4625,-.1728;8.6221,9.2241,.0499;8.6127,10.5948,.1772;9.8566,11.3132,.216;12.3201,8.4559,.0293;11.1086,9.206,-.2897;11.0822,10.6443,.0191;12.2839,11.3448,.0913;14.7944,8.4976,.1098;13.5593,9.1385,-.2418;13.5405,10.6906,-.2513;14.7699,11.3818,.0345;17.2152,8.5545,.1493;15.9803,9.2366,.0883;15.9857,10.6675,.035;17.2251,11.3357,.1135;19.6633,8.5095,.316;18.4264,9.2251,.2492;18.4321,10.6493,.2507;19.6702,11.366,.2624;-.0049,12.7552,.0165;-1.2087,13.5025,.1396;-1.2238,14.9059,.0337;-.0093,15.6279,-.3457;2.4906,12.755,.1304;1.2628,13.4462,-.2481;1.2835,14.9195,-.3534;2.4927,15.6266,.0632;4.9105,12.7553,.3515;3.6914,13.4657,.266;3.6836,14.9043,.2506;4.9173,15.6042,.3293;7.3736,12.7387,.3839;6.1501,13.4554,.4047;6.1542,14.8732,.3576;7.3757,15.5493,.2144;9.8478,12.7273,.2961;8.5988,13.444,.3297;8.5844,14.8465,.2026;9.8058,15.5715,-.1849;12.2954,12.7385,.3027;11.0643,13.4208,.27;11.0917,14.825,-.1026;12.3335,15.5625,.0273;14.7327,12.7754,.1957;13.5288,13.4656,.2896;13.5193,14.8968,.2234;14.7687,15.627,.2904;17.2491,12.7755,-.0859;15.9606,13.5213,-.031;15.9939,14.935,.2997;17.2176,15.6241,.3423;19.6822,12.7849,.2501;18.4757,13.5081,.2097;18.4583,14.903,.2715;19.6901,15.6157,.2106;.0052,17.0966,-.1513;-1.2317,17.7664,.2377;-1.215,19.1759,.2892;.0233,19.8706,.2181;2.4822,17.0303,.1828;1.2727,17.7732,.1147;1.2692,19.1536,.2182;2.5117,19.8612,.23;4.9059,17.0042,.2821;3.7084,17.7306,.3084;3.7245,19.1534,.2659;4.9512,19.8733,.1937;7.4016,16.9742,-.1368;6.1234,17.7293,-.0481;6.1708,19.1732,.1484;7.3918,19.8539,.1036;9.8478,17.0255,-.0089;8.6418,17.7281,.0449;8.6326,19.1272,.097;9.859,19.8339,.1336;12.3015,16.985,-.2929;11.0565,17.7187,-.0477;11.0821,19.1224,.0843;12.3117,19.8477,.1058;14.788,17.0236,.2079;13.5845,17.7391,-.1971;13.5431,19.1751,.036;14.754,19.8759,.0416;17.2198,17.0385,.3892;15.9957,17.7392,.3041;16.0003,19.155,.1301;17.2181,19.8348,.0899;19.6853,17.0503,.286;18.4528,17.7524,.3719;18.446,19.1596,.2746;19.6738,19.8773,.2258;-.1106,16.4988,-1.4981;6.6691,17.3051,-1.3525;13.04,17.3403,-1.5015;1.3955,14.1066,-1.542;10.426,15.0963,-1.4042;16.5764,13.2137,-1.3126;1.1772,9.8235,-1.366;6.883,8.9009,-1.561;13.5415,9.9134,-1.4612;4.1093,8.7786,-1.5224;10.4281,8.7615,-1.4916;17.8825,6.7482,-1.3167;-1.7935,2.5901,-1.5255;5.4918,2.6321,-1.4769;13.9921,2.6454,-1.344;1.3067,1.4759,-1.4149;8.76,1.5092,-1.3997;16.6028,.2741,-1.5622;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="124">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.764239753061e-2" y3="-1.939451823076e-2" z3="4.840839447761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186029511711e0" y3="6.842838892409e-1" z3="-5.196283958498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154795315100e0" y3="2.124372565289e0" z3="-3.099727864957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.645282720988e-2" y3="2.883709650949e0" z3="6.294251483208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523824783121e0" y3="-6.090522364817e-3" z3="8.698292463569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275051313289e0" y3="6.811292858504e-1" z3="-2.066599215145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284716632881e0" y3="2.186349629088e0" z3="-1.275628820951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517960675397e0" y3="2.866656604837e0" z3="2.049573161453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956656131764e0" y3="1.662703012500e-2" z3="5.403427202841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716428653693e0" y3="7.202764042524e-1" z3="4.079999274283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693512068629e0" y3="2.143077643821e0" z3="6.703982042989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907298461139e0" y3="2.890552912156e0" z3="-1.538082955213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384534778768e0" y3="-1.297458811847e-2" z3="-2.672586978768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186634866183e0" y3="6.898564026477e-1" z3="-9.418813734181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212258301824e0" y3="2.145098176041e0" z3="-3.229540584950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402709257817e0" y3="2.880019016340e0" z3="3.969916368669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880110771340e0" y3="-1.657146442509e-2" z3="1.126125422099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649234384524e0" y3="6.855838896687e-1" z3="-2.226609519047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655653108263e0" y3="2.192903420088e0" z3="-8.834139631145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865076666479e0" y3="2.858664814412e0" z3="3.504007810951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230207115245e1" y3="-1.128002261964e-2" z3="1.920892525012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106632398340e1" y3="7.014442885967e-1" z3="2.066082476396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106165135476e1" y3="2.144009785796e0" z3="3.342418192924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227230783402e1" y3="2.865067154742e0" z3="3.761372543395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471721580773e1" y3="1.563584147557e-2" z3="-3.220376792308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351553045291e1" y3="6.955617098928e-1" z3="8.944218595619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347297720416e1" y3="2.152228502449e0" z3="-6.404301236837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475096512585e1" y3="2.899334003980e0" z3="-9.361241080974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724063765808e1" y3="-2.587663553271e-2" z3="-2.912073340299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594002721973e1" y3="7.391908545219e-1" z3="-3.530631898024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599637596987e1" y3="2.162953564179e0" z3="-7.286730085633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719321324355e1" y3="2.828894935561e0" z3="-4.967343224781e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969521082482e1" y3="1.662675236551e-2" z3="4.472961214108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847099468341e1" y3="7.300088992299e-1" z3="-7.458560899102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842822163223e1" y3="2.109130646899e0" z3="-8.467350601492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965906286599e1" y3="2.861972522826e0" z3="-2.500220006162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.712098179434e-2" y3="4.238964268461e0" z3="3.007699768081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231924013319e0" y3="4.950412501135e0" z3="3.239011424490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234377702851e0" y3="6.379392209723e0" z3="4.578169765418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.310867088811e-3" y3="7.091046578883e0" z3="4.683498232284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495772705034e0" y3="4.276865376825e0" z3="3.779801006508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251382540147e0" y3="4.975257403321e0" z3="4.171136791408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237269935011e0" y3="6.373778038119e0" z3="4.535237787815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472927509251e0" y3="7.103367228156e0" z3="3.484396774956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937223694477e0" y3="4.291193629128e0" z3="2.371066647327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719411012585e0" y3="4.979806049314e0" z3="3.963104980597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728479738094e0" y3="6.402687764891e0" z3="3.202091919584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922925838553e0" y3="7.070693863050e0" z3="7.489525529081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388118331691e0" y3="4.250296948664e0" z3="2.526953500700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150489310186e0" y3="4.967199345008e0" z3="2.484762012696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162746974423e0" y3="6.390533278182e0" z3="1.668805977889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387317820796e0" y3="7.059845986238e0" z3="7.047800821022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845132050142e0" y3="4.265623132903e0" z3="5.129303814169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612407382173e0" y3="4.965640764597e0" z3="4.145628350356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610844617354e0" y3="6.368341661202e0" z3="2.769038756136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850059318541e0" y3="7.053654324940e0" z3="2.248581744196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229262703043e1" y3="4.259402274333e0" z3="5.158549839760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107267158111e1" y3="4.976039331916e0" z3="5.852304211493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105977025267e1" y3="6.394496799128e0" z3="4.424814004973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230442638340e1" y3="7.115738963872e0" z3="3.667694914316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475724568492e1" y3="4.304627074460e0" z3="2.876669853151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353850405260e1" y3="4.984250190617e0" z3="4.576100131799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354212624618e1" y3="6.397331202222e0" z3="4.668167855993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476930980934e1" y3="7.098207115950e0" z3="3.494230687502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722192581986e1" y3="4.264116334197e0" z3="9.535808051859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598400090434e1" y3="4.988383526035e0" z3="2.157383482790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597761911961e1" y3="6.386586641698e0" z3="2.235544054717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718501981928e1" y3="7.119527428222e0" z3="-9.823199777141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967842805950e1" y3="4.262533551360e0" z3="1.435767576815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843684718215e1" y3="4.931149198735e0" z3="1.544690793083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848096369989e1" y3="6.373622482224e0" z3="-4.378334186839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968424299582e1" y3="7.101487764523e0" z3="3.126291390389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.385398676651e-2" y3="8.490142945043e0" z3="3.214449658603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233500814536e0" y3="9.218128942202e0" z3="3.104919024526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231931276782e0" y3="1.065180205331e1" z3="2.304027263886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.867741536035e-2" y3="1.137931215550e1" z3="8.136227390534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445448113111e0" y3="8.471890362488e0" z3="1.817626599414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.194972868532e0" y3="9.170368662702e0" z3="-2.699441979106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.224451573711e0" y3="1.064961239011e1" z3="-1.741840430881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485465631925e0" y3="1.136022355294e1" z3="6.592212058809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.893981534970e0" y3="8.466806618320e0" z3="-3.482945905414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632764902701e0" y3="9.217867147165e0" z3="-2.137500772501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685896968681e0" y3="1.065713625238e1" z3="5.283337434882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912735693570e0" y3="1.134304708544e1" z3="2.025718903074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410026355478e0" y3="8.483733140432e0" z3="-2.396357602432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146952109882e0" y3="9.246751781910e0" z3="-3.628572734289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149446432486e0" y3="1.065269588056e1" z3="7.314744610570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.364136818257e0" y3="1.131661435406e1" z3="2.464333272804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837162083948e0" y3="8.462470108507e0" z3="-1.728390954599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622115974284e0" y3="9.224109124046e0" z3="4.992494497770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612671631357e0" y3="1.059482975695e1" z3="1.772179665063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856631703590e0" y3="1.131317850409e1" z3="2.159510666211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232014913383e1" y3="8.455853287306e0" z3="2.929128730127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110860427598e1" y3="9.206034209563e0" z3="-2.896644498589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108223376337e1" y3="1.064431125394e1" z3="1.912732817110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228393325753e1" y3="1.134482752898e1" z3="9.134012062748e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479438798409e1" y3="8.497615093835e0" z3="1.098273883907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355932632075e1" y3="9.138484162545e0" z3="-2.418007115581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046984296e1" y3="1.069058683858e1" z3="-2.513354544749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476992643217e1" y3="1.138183701200e1" z3="3.453089137165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721523099601e1" y3="8.554507690899e0" z3="1.492654260241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598028707132e1" y3="9.236624723121e0" z3="8.826845617140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598573167285e1" y3="1.066746503530e1" z3="3.498327746719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722508578886e1" y3="1.133572614406e1" z3="1.135282317060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966325472144e1" y3="8.509508669693e0" z3="3.160424942379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842640302776e1" y3="9.225101933195e0" z3="2.491699910648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843209096175e1" y3="1.064929869663e1" z3="2.507112012740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967023958614e1" y3="1.136596157483e1" z3="2.623718198789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.912611837936e-3" y3="1.275524173088e1" z3="1.653072926262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208663034803e0" y3="1.350246074842e1" z3="1.395880308585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223824279009e0" y3="1.490587379318e1" z3="3.369325955776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.337102427722e-3" y3="1.562787787752e1" z3="-3.457155444116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490566468216e0" y3="1.275502000932e1" z3="1.303933016514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262812556318e0" y3="1.344622147045e1" z3="-2.481159934892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283514861077e0" y3="1.491950309220e1" z3="-3.534173159237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492747151984e0" y3="1.562660796789e1" z3="6.319153643064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910466183363e0" y3="1.275530983204e1" z3="3.515169226466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691419420011e0" y3="1.346573451898e1" z3="2.659628755884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683556069535e0" y3="1.490431315030e1" z3="2.505994935345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.917292196675e0" y3="1.560418803464e1" z3="3.293493274300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373612474704e0" y3="1.273865934108e1" z3="3.839042780734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150057544045e0" y3="1.345540995935e1" z3="4.047468978608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154201652480e0" y3="1.487315717839e1" z3="3.576371054421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375697064576e0" y3="1.554929790596e1" z3="2.144153532508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847762033801e0" y3="1.272725835585e1" z3="2.961099179453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598817997722e0" y3="1.344395608962e1" z3="3.297321910673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584429754422e0" y3="1.484646045841e1" z3="2.026428608175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805801607132e0" y3="1.557152783028e1" z3="-1.848732896823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229542332235e1" y3="1.273850155135e1" z3="3.027258439629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106427767413e1" y3="1.342075983446e1" z3="2.700253468418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109167719948e1" y3="1.482500057731e1" z3="-1.025533728523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233354345742e1" y3="1.556251287807e1" z3="2.728486815926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473274167340e1" y3="1.277541810171e1" z3="1.957331553125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352880457642e1" y3="1.346558975821e1" z3="2.896153302031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351927138093e1" y3="1.489677204525e1" z3="2.233594996453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476867780749e1" y3="1.562696291282e1" z3="2.903715720246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724910094287e1" y3="1.277552104372e1" z3="-8.592826025771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596055498622e1" y3="1.352132951188e1" z3="-3.096914422595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599385126294e1" y3="1.493502266151e1" z3="2.996931860435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721755630396e1" y3="1.562410853338e1" z3="3.423346703174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968222876213e1" y3="1.278494605634e1" z3="2.500746070653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847568728096e1" y3="1.350807788482e1" z3="2.097380151161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845834779204e1" y3="1.490295758401e1" z3="2.714977867795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969014762587e1" y3="1.561570719545e1" z3="2.105947873644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.186597631515e-3" y3="1.709660526630e1" z3="-1.512750265450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231654769555e0" y3="1.776635868393e1" z3="2.377285549479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215017825269e0" y3="1.917594256803e1" z3="2.891702535185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.333161982564e-2" y3="1.987057870115e1" z3="2.180985434269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.482181500962e0" y3="1.703031294759e1" z3="1.827976958104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272743605294e0" y3="1.777317394135e1" z3="1.146699919723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269213234805e0" y3="1.915359145795e1" z3="2.181679851244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511662153793e0" y3="1.986120390050e1" z3="2.300215042157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905926299064e0" y3="1.700423972571e1" z3="2.820624074266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708418892069e0" y3="1.773057544340e1" z3="3.084050279587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724495056625e0" y3="1.915338516611e1" z3="2.659449583548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951199480659e0" y3="1.987325088892e1" z3="1.936996059710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401597978288e0" y3="1.697422535777e1" z3="-1.368409548869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123442006681e0" y3="1.772934557226e1" z3="-4.810675217883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.170768976318e0" y3="1.917318354225e1" z3="1.484036748477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391836301872e0" y3="1.985385530111e1" z3="1.035733747321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847787533203e0" y3="1.702554813893e1" z3="-8.937825360450e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641803177292e0" y3="1.772809966291e1" z3="4.488802645073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632564007183e0" y3="1.912717618850e1" z3="9.698984282404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859040177891e0" y3="1.983394491909e1" z3="1.336078261432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230154767709e1" y3="1.698496208602e1" z3="-2.928819362905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105654686027e1" y3="1.771867531821e1" z3="-4.771307716371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108209273767e1" y3="1.912239516524e1" z3="8.430012370942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231167491299e1" y3="1.984767466813e1" z3="1.057550693427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478800405733e1" y3="1.702360175575e1" z3="2.079055688443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358454591058e1" y3="1.773907196280e1" z3="-1.971027575774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354311872356e1" y3="1.917506248458e1" z3="3.595102575286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475396401781e1" y3="1.987591194830e1" z3="4.155508917751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721977294998e1" y3="1.703847316405e1" z3="3.891810520189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599569277411e1" y3="1.773918366830e1" z3="3.041096925761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600031385677e1" y3="1.915504118657e1" z3="1.300915285767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721814386933e1" y3="1.983479245420e1" z3="8.993606460518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968527375573e1" y3="1.705030376265e1" z3="2.859665629187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845280734513e1" y3="1.775235743722e1" z3="3.718648259395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844595399007e1" y3="1.915961638779e1" z3="2.745632905679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967383389662e1" y3="1.987725929956e1" z3="2.258283614142e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.105848298636e-1" y3="1.649881445956e1" z3="-1.498098153692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.669075098045e0" y3="1.730506367436e1" z3="-1.352517580359e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303998698830e1" y3="1.734031141045e1" z3="-1.501540208204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395491537373e0" y3="1.410655481604e1" z3="-1.542042572877e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042598744182e1" y3="1.509628678213e1" z3="-1.404218964877e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657643234377e1" y3="1.321366704170e1" z3="-1.312571256557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.177242492672e0" y3="9.823527065031e0" z3="-1.365959915714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.882955170470e0" y3="8.900902776050e0" z3="-1.560964610346e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354145277730e1" y3="9.913411181500e0" z3="-1.461181508819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109297959652e0" y3="8.778625622278e0" z3="-1.522374724183e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042806446323e1" y3="8.761515204435e0" z3="-1.491599403962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788253520765e1" y3="6.748196101548e0" z3="-1.316702890354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.793534548876e0" y3="2.590080587161e0" z3="-1.525467737653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491752352125e0" y3="2.632122819640e0" z3="-1.476941554817e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399213839508e1" y3="2.645412901220e0" z3="-1.343989930397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.306651909726e0" y3="1.475854158795e0" z3="-1.414889036310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.760041020112e0" y3="1.509157538085e0" z3="-1.399667764686e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660280250676e1" y3="2.740796303201e-1" z3="-1.562206029033e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0176,-.0194,.0484;-1.186,.6843,-.052;-1.1548,2.1244,-.31;.0365,2.8837,.0629;2.5238,-.0061,.087;1.2751,.6811,-.2067;1.2847,2.1863,-.1276;2.518,2.8667,.205;4.9567,.0166,.054;3.7164,.7203,.0408;3.6935,2.1431,.067;4.9073,2.8906,-.1538;7.3845,-.013,-.0267;6.1866,.6899,-.0942;6.2123,2.1451,-.323;7.4027,2.88,.0397;9.8801,-.0166,.1126;8.6492,.6856,-.2227;8.6557,2.1929,-.0883;9.8651,2.8587,.3504;12.3021,-.0113,.1921;11.0663,.7014,.2066;11.0617,2.144,.3342;12.2723,2.8651,.3761;14.7172,.0156,-.0322;13.5155,.6956,.0894;13.473,2.1522,-.064;14.751,2.8993,-.0936;17.2406,-.0259,-.2912;15.94,.7392,-.3531;15.9964,2.163,-.0729;17.1932,2.8289,-.005;19.6952,.0166,.0447;18.471,.73,-.0746;18.4282,2.1091,-.0847;19.6591,2.862,-.25;.0171,4.239,.3008;-1.2319,4.9504,.3239;-1.2344,6.3794,.4578;-.0083,7.091,.4683;2.4958,4.2769,.378;1.2514,4.9753,.4171;1.2373,6.3738,.4535;2.4729,7.1034,.3484;4.9372,4.2912,.2371;3.7194,4.9798,.3963;3.7285,6.4027,.3202;4.9229,7.0707,.0749;7.3881,4.2503,.2527;6.1505,4.9672,.2485;6.1627,6.3905,.1669;7.3873,7.0598,.0705;9.8451,4.2656,.5129;8.6124,4.9656,.4146;8.6108,6.3683,.2769;9.8501,7.0537,.2249;12.2926,4.2594,.5159;11.0727,4.976,.5852;11.0598,6.3945,.4425;12.3044,7.1157,.3668;14.7572,4.3046,.2877;13.5385,4.9843,.4576;13.5421,6.3973,.4668;14.7693,7.0982,.3494;17.2219,4.2641,.0954;15.984,4.9884,.2157;15.9776,6.3866,.2236;17.185,7.1195,-.0982;19.6784,4.2625,.1436;18.4368,4.9311,.1545;18.481,6.3736,-.0438;19.6842,7.1015,.3126;-.0339,8.4901,.3214;-1.2335,9.2181,.3105;-1.2319,10.6518,.2304;-.0187,11.3793,.0814;2.4454,8.4719,.1818;1.195,9.1704,-.027;1.2245,10.6496,-.1742;2.4855,11.3602,.0659;4.894,8.4668,-.3483;3.6328,9.2179,-.2138;3.6859,10.6571,.0528;4.9127,11.343,.2026;7.41,8.4837,-.2396;6.147,9.2468,-.3629;6.1494,10.6527,.0731;7.3641,11.3166,.2464;9.8372,8.4625,-.1728;8.6221,9.2241,.0499;8.6127,10.5948,.1772;9.8566,11.3132,.216;12.3201,8.4559,.0293;11.1086,9.206,-.2897;11.0822,10.6443,.0191;12.2839,11.3448,.0913;14.7944,8.4976,.1098;13.5593,9.1385,-.2418;13.5405,10.6906,-.2513;14.7699,11.3818,.0345;17.2152,8.5545,.1493;15.9803,9.2366,.0883;15.9857,10.6675,.035;17.2251,11.3357,.1135;19.6633,8.5095,.316;18.4264,9.2251,.2492;18.4321,10.6493,.2507;19.6702,11.366,.2624;-.0049,12.7552,.0165;-1.2087,13.5025,.1396;-1.2238,14.9059,.0337;-.0093,15.6279,-.3457;2.4906,12.755,.1304;1.2628,13.4462,-.2481;1.2835,14.9195,-.3534;2.4927,15.6266,.0632;4.9105,12.7553,.3515;3.6914,13.4657,.266;3.6836,14.9043,.2506;4.9173,15.6042,.3293;7.3736,12.7387,.3839;6.1501,13.4554,.4047;6.1542,14.8732,.3576;7.3757,15.5493,.2144;9.8478,12.7273,.2961;8.5988,13.444,.3297;8.5844,14.8465,.2026;9.8058,15.5715,-.1849;12.2954,12.7385,.3027;11.0643,13.4208,.27;11.0917,14.825,-.1026;12.3335,15.5625,.0273;14.7327,12.7754,.1957;13.5288,13.4656,.2896;13.5193,14.8968,.2234;14.7687,15.627,.2904;17.2491,12.7755,-.0859;15.9606,13.5213,-.031;15.9939,14.935,.2997;17.2176,15.6241,.3423;19.6822,12.7849,.2501;18.4757,13.5081,.2097;18.4583,14.903,.2715;19.6901,15.6157,.2106;.0052,17.0966,-.1513;-1.2317,17.7664,.2377;-1.215,19.1759,.2892;.0233,19.8706,.2181;2.4822,17.0303,.1828;1.2727,17.7732,.1147;1.2692,19.1536,.2182;2.5117,19.8612,.23;4.9059,17.0042,.2821;3.7084,17.7306,.3084;3.7245,19.1534,.2659;4.9512,19.8733,.1937;7.4016,16.9742,-.1368;6.1234,17.7293,-.0481;6.1708,19.1732,.1484;7.3918,19.8539,.1036;9.8478,17.0255,-.0089;8.6418,17.7281,.0449;8.6326,19.1272,.097;9.859,19.8339,.1336;12.3015,16.985,-.2929;11.0565,17.7187,-.0477;11.0821,19.1224,.0843;12.3117,19.8477,.1058;14.788,17.0236,.2079;13.5845,17.7391,-.1971;13.5431,19.1751,.036;14.754,19.8759,.0416;17.2198,17.0385,.3892;15.9957,17.7392,.3041;16.0003,19.155,.1301;17.2181,19.8348,.0899;19.6853,17.0503,.286;18.4528,17.7524,.3719;18.446,19.1596,.2746;19.6738,19.8773,.2258;-.1106,16.4988,-1.4981;6.6691,17.3051,-1.3525;13.04,17.3403,-1.5015;1.3955,14.1066,-1.542;10.426,15.0963,-1.4042;16.5764,13.2137,-1.3126;1.1772,9.8235,-1.366;6.883,8.9009,-1.561;13.5415,9.9134,-1.4612;4.1093,8.7786,-1.5224;10.4281,8.7615,-1.4916;17.8825,6.7482,-1.3167;-1.7935,2.5901,-1.5255;5.4918,2.6321,-1.4769;13.9921,2.6454,-1.344;1.3067,1.4759,-1.4149;8.76,1.5092,-1.3997;16.6028,.2741,-1.5622;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.7822892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.4582249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9447943</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36151.6043479</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35821.0597787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8755539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.5630823</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.6008812</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8901786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.9432413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.6347556</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9051516</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.1573922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.5185350</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9493260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.7834845</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.0250547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9974975</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.1482585</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.6253717</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325588</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2868593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1107578</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0396167</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0240965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.8529738</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0328211</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8288683</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5361049</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0329479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6558177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9938860</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5781391</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6771096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307436</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5072022</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5032698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313605</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4807677</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4763938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320154</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4806414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4814358</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320615</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4902318</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4860440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318129</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4958754</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4933439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4964059</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4953768</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4947455</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4945176</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317535</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.493809</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.194487956745e-3 7.667625224264e-2 -4.326867689087e-2 -1.055000592230e-1 2.357193111768e-2 -2.173233376803e-2 8.449028631265e-2 1.680086993228e-1 -1.611022394061e-2 -5.296068152558e-2 -2.150673091325e-1 -6.203381526149e-2 -1.131154116814e-1 -4.522811828009e-2 -1.161999764966e-2 9.664616064847e-2 -3.468263879096e-2 6.861040386193e-2 -4.376385772725e-2 5.637631095083e-2 1.938646036281e-2 3.623981659673e-2 1.917987418700e-2 -4.532245332301e-2 5.132148638016e-2 -6.404679683251e-2 1.213456716305e-1 6.884856148157e-3 7.182912278372e-2 -9.382689605946e-2 -1.017666611507e-1 -4.896575547485e-2 -4.886097606116e-2 1.643244957492e-1 7.440170053587e-2 -9.601778489025e-2 -1.462719752798e-1 -7.640805004015e-4 -1.952785168966e-2 1.529659226847e-2 8.175428096117e-2 -3.413222865459e-2 -2.705330940034e-1 -9.142812283742e-2 -9.800670053253e-2 6.771840368348e-2 2.780553038174e-1 1.168752016770e-1 3.100755852235e-2 9.693958908090e-3 
-1.050708733813e-2 5.015280276596e-2 7.952673807459e-2 1.283950153219e-1 1.726815282677e-1 -1.424775029997e-1 -8.539480413424e-2 -1.287275087518e-1 2.199983030463e-1 4.172645583670e-2 -2.724024393978e-2 1.341412672309e-1 1.099543616562e-1 -1.779599777278e-2 9.958476069901e-2 3.425656304139e-4 1.574648360172e-1 -1.729689053673e-1 9.614297004081e-3 4.698284222342e-2 -4.349760463147e-2 -8.876233598242e-2 1.192749506978e-2 -1.303491009205e-1 1.925019790110e-2 -1.330422333363e-1 -4.858695820834e-2 2.130395919504e-3 6.438550395640e-2 1.292979947494e-1 9.655344546136e-3 -1.136585076536e-1 1.109715449115e-1 -2.135485210948e-2 1.619357837553e-1 -6.748152321383e-2 -1.457177683692e-2 2.102620357829e-1 1.749373391571e-3 -1.023760506369e-1 -6.955731077442e-2 -9.233333462015e-2 -1.104502217986e-1 2.428805370690e-1 7.856383656008e-2 1.924174899599e-2 1.705824985056e-1 -1.123550615182e-1 2.016085211945e-2 -2.522583172189e-1 3.039904986098e-1 -8.865804595995e-2 -1.282889922297e-1 -2.081037287730e-1 2.087580498821e-2 
-5.723721402708e-2 1.222098089413e-1 2.153982790141e-2 -1.173151271695e-1 1.097282713000e-1 1.215555139619e-2 -1.482944482402e-1 2.357760634280e-3 -2.538576065572e-2 6.840831546184e-2 -4.193388939825e-2 -2.873112116408e-2 1.477796500851e-1 6.768544205755e-2 4.433920472929e-2 -1.758387399405e-2 -1.791109747101e-1 -7.569619160726e-3 1.198094865827e-1 1.301951142135e-1 6.711603325298e-2 -5.053672347133e-2 -5.107921949856e-2 4.599695022235e-2 -1.595062904702e-1 2.218099775862e-1 9.292839951212e-2 -3.265619398148e-2 -2.176536295632e-1 -8.602949325775e-2 -1.124332879448e-2 1.778778265755e-1 -1.944305457702e-2 -2.243699492019e-2 -1.883225574439e-1 -1.420441189261e-2 3.805167857277e-2 9.324752023481e-2 4.879407840037e-3 -3.601361317944e-2 -3.363457116338e-1 -2.629834205299e-2 6.529072854766e-2 2.329694964208e-1 6.394280592869e-2 7.339708178596e-2 -1.625521804102e-1 4.098188708689e-2 1.022812740123e-2 -1.245975748372e-1 -4.834882513560e-2 -7.612556145285e-2 -2.246351639991e-1 -1.155771127795e-2 1.441156584964e-1 
-7.161839135356e-2 -5.174503216134e-2 -1.364076311470e-1 5.518844110343e-2 4.800918608921e-2 1.601658155706e-1 7.242703135269e-2 7.067932933756e-3 3.714994175288e-2 -9.138397611215e-2 -4.782404319533e-2 -6.918833742835e-2 5.822864634341e-2 -1.195991059488e-3 -2.167296566038e-1 -7.368582490397e-2 3.449008524905e-2 8.487479850338e-2 1.834233246188e-1 1.462831440251e-2 -1.771369178488e-1 -3.092833753650e-2 -3.326954520450e-2 2.874014933725e-1 5.096363470458e-2 1.272373631417e-2 -1.322760596851e-1 -1.806904428141e-2 -9.367174727845e-3 2.039616113933e-1 -8.231789345702e-2 -3.281876697506e-2 -2.302582100906e-1 -4.644515109793e-2 6.967134149914e-2 2.111602248302e-1 -1.297264626983e-1 -6.151464108877e-2 -2.485485042762e-1 9.460160615164e-2 1.251784742968e-1 7.213043290056e-3 2.086906163079e-1 6.970447211041e-2 5.572154335672e-2 1.204387149665e-1 5.060238832675e-2 6.849690429768e-2 9.907613479556e-2 -6.289441747485e-2 5.336078418960e-2 -6.225508329217e-2 7.162933106550e-2 2.304563102909e-2 7.929074719943e-2 
-3.909016220766e-2 -9.948276196927e-2 -1.960659621891e-1 5.574897860061e-2 2.354842475346e-1 1.044273594174e-1 2.989836487340e-2 5.638002934113e-2 2.070865632562e-1 4.457014708229e-3 -1.628624085563e-1 -2.542943553065e-1 7.469108501459e-3 -2.875698043860e-2 5.676728905507e-2 -7.906886015880e-3 2.572978293027e-1 -7.737858853854e-3 2.184071216499e-2 -1.208142561515e-1 -5.055471249430e-3 -5.118122321678e-2 2.917323197010e-1 -5.221684817137e-2 1.660915767700e-2 5.884788822187e-4 5.968408474324e-2 1.173042334326e-1 -1.156849707941e-1 -4.646042631206e-2 7.503338386714e-2 -4.809609188794e-2 1.620185694068e-1 4.022308350544e-3 -5.276997887822e-2 -1.618316917143e-1 -7.088522504786e-2 6.239063117046e-2 9.867087383667e-2 2.130886278220e-2 2.217976465004e-1 9.737030629137e-2 2.825751556841e-2 3.984728167786e-2 -1.188752093851e-1 -7.669908653306e-2 -1.557015517213e-1 -7.834729660899e-2 -8.650899771899e-2 -8.772848740367e-2 -9.040884979129e-2 6.013842421277e-3 -1.208302573375e-1 1.253907542209e-1 7.522748931441e-3 
3.589084942375e-2 -1.325297143603e-1 -3.563647701420e-2 1.028594769544e-1 5.555780808290e-2 -3.370527330171e-2 9.020990021034e-2 1.505426571844e-2 7.049868191187e-3 1.064072254145e-1 -2.354525674964e-2 7.444998342641e-2 -1.286080477654e-1 5.395559708636e-2 -6.925573078101e-2 9.793800681955e-2 5.805735996699e-2 3.008972673594e-2 -2.447304392298e-1 -1.997315496948e-2 -9.828971898081e-2 -3.433475402788e-2 -1.717050695093e-1 8.108096834898e-2 -2.869835924147e-1 5.954677214241e-2 2.003448676649e-2 3.237062728149e-1 -1.896242089791e-1 -6.197557495476e-2 -2.612270928129e-1 -7.448453369712e-2 5.396772332635e-3 4.149344809422e-1 5.392631500347e-2 2.424120065228e-3 -7.829910744143e-2 -1.264812206005e-1 2.653417245558e-2 4.210629467359e-2 -7.882603812802e-3 -1.342120026496e-2 -2.676917868997e-1 -2.398759061837e-1 -1.061362360927e-2 9.749398091085e-2 6.339481627128e-2 7.294356280540e-3 -1.659464882756e-1 1.479180161258e-1 7.453878077342e-2 1.111021584988e-1 -3.380656888362e-1 9.945245825769e-3 -1.157198552736e-1 
3.685586286378e-1 -4.290253970551e-2 2.295076527557e-1 -2.984385808830e-1 -7.397960559280e-3 -4.109872519304e-2 -6.142935324803e-3 -8.360748298475e-3 -1.995965302909e-1 1.770251426471e-1 1.308702737758e-2 1.115416208604e-1 3.763671731741e-2 -2.999039645995e-2 -9.395280804218e-2 -1.470358782113e-1 1.609296694856e-1 4.376749437518e-2 -8.861088799216e-2 1.272625685003e-1 1.408607019533e-1 4.047273577041e-2 6.860564529415e-2 1.523413649250e-1 -5.438532133959e-2 4.323718795152e-2 -1.981603206682e-1 1.455830809254e-1 -9.217451689973e-3 4.983487437432e-2 2.227859995504e-3 -2.761402549582e-2 -9.504100023395e-2 -1.290605973055e-1 -5.150629216348e-3 -9.050028530888e-3 6.467239589879e-2 3.653208491797e-2 -5.794689074573e-2 6.460890630217e-2 4.476152605952e-2 -7.862815848407e-2 8.545103147279e-2 -2.554259560064e-2 2.943462635925e-1 -2.922095010879e-2 -1.245768572334e-2 -9.975688068783e-3 -1.286389146882e-1 -5.017765814163e-2 1.058756102630e-1 1.452815927882e-1 -2.497922144166e-2 -1.613117875418e-1 1.143796077907e-2 
-3.928231849452e-2 4.678694961281e-2 -2.111545400654e-1 6.975162274914e-2 -1.414176422563e-1 7.476703999774e-2 -4.383898437721e-2 1.463253873603e-1 -1.797405511709e-1 -5.382580678565e-2 -2.182646420757e-2 1.721859548603e-1 -3.006214347316e-2 -3.560098413746e-2 -6.478833811414e-3 7.449645093679e-2 -2.555235338833e-1 1.179290513104e-1 6.481984874682e-2 -3.889111185417e-2 -7.861568210207e-2 -5.137119591341e-3 5.108933669218e-2 1.769870303204e-1 3.390936652364e-2 2.623061749015e-2 -1.722954370873e-2 -5.445688337054e-2 8.681014940229e-2 9.034793495609e-2 -6.957161814532e-2 3.272614040599e-2 -1.620177529699e-2 7.773010577783e-2 6.587515779225e-2 3.811067094351e-1 3.648944971758e-2 -1.935125999786e-1 -2.550456557424e-1 -3.327676932472e-2 -1.504639169745e-1 3.544506739805e-1 -2.802678328905e-2 -4.273830198698e-2 -2.376801081193e-1 -9.211099956073e-2 2.208552795132e-1 1.879473524224e-1 3.476966529183e-2 -1.007879143122e-1 -1.507525444508e-1 9.716824644015e-3 1.009680165129e-3 6.507528826130e-2 -1.593044570160e-2 
1.824782773715e-1 -1.817703253730e-2 -1.121350227452e-2 9.014056111545e-2 -1.172268544541e-1 1.953916120950e-2 9.582753821244e-2 -1.139163012332e-1 -3.343925858307e-2 -2.365863881141e-1 -2.798643477800e-2 5.042269773987e-2 -1.909638772146e-2 -1.611326543854e-1 -2.747405825178e-2 -6.499199688242e-2 -5.804292270808e-2 8.364084887796e-4 -5.341203860377e-2 1.109031585328e-1 6.928273430680e-2 9.395706467502e-2 2.807418869153e-2 -2.866186402968e-2 8.945082141459e-2 -9.161308978776e-2 2.561058174692e-2 -1.563267998158e-2 1.185319279130e-1 7.087275656484e-2 1.217897621487e-1 5.537490761947e-2 -7.620294600449e-2 -2.548237941752e-1 1.741354889711e-2 4.262437232992e-2 1.235380473620e-1 -2.236683100940e-2 -5.095564926717e-2 -7.167383270973e-2 4.877000341551e-2 -1.701452844899e-2 -1.958077244081e-1 -1.654267262595e-1 -2.870089663773e-2 1.279423496399e-2 2.161684468665e-1 2.932724250350e-2 2.269855424722e-3 7.973020281296e-2 4.837510527984e-3 4.400691474560e-3 -1.712986861032e-2 -5.461291807632e-2 1.241995225400e-1 
-6.889119089510e-2 2.441627959214e-2 4.524858504056e-3 -5.486912359698e-2 -4.922418165236e-2 1.338949992453e-1 -7.261311516236e-3 -1.206468099455e-2 -1.521944507087e-1 -1.279596397770e-1 -3.715880831543e-2 1.053755849851e-1 -6.970015754576e-2 -2.785700055512e-2 3.972952881011e-2 1.679770623585e-2 3.103736346073e-2 2.074730776929e-2 -9.740942609451e-2 -2.560388560405e-3 6.238265334979e-3 1.499730294918e-1 -3.356497482508e-2 -2.962497572379e-2 -1.243300566485e-1 2.301901177401e-2 3.416020544297e-1 3.991008270965e-2 6.174972433418e-2 -1.732634424097e-1 6.428802080303e-2 -7.011404031446e-2 2.374182351858e-1 2.556743892407e-1 -4.445984055092e-2 -4.537401878529e-1 -4.513278959225e-2 -2.644049289660e-2 -3.579619291060e-2 -6.103617712770e-2 3.574159057045e-2 -1.664067517141e-1 -1.731851086575e-1 7.701310545585e-2 7.001864245510e-2 5.535751006822e-2 -2.116297656859e-2 -9.533644913542e-3 1.905637151361e-1 3.345148880612e-2 -3.533590848177e-2 3.154637403466e-2 6.791248125959e-2 9.846350837737e-2 2.933827098003e-2 
1.306402098931e-1 -6.105168776678e-2 8.502147676844e-2 1.494861147395e-1 2.386684405893e-2 -7.911036162549e-2 -3.051769508696e-1 2.374203563966e-2 -1.282207897510e-1 1.984634522150e-2 2.116840856635e-1 -1.983695787400e-2 1.037007593429e-2 1.809662551247e-2 -1.489176427205e-2 -1.441446567092e-2 4.101246745364e-2 3.133851504422e-2 -7.774801986989e-4 -1.219066026183e-2 -3.756978153408e-3 -1.862670209346e-2 2.373136001160e-2 -1.743747704757e-2 -2.410769816356e-1 -4.935397453042e-3 -1.960731692396e-2 -1.382783304514e-2 -5.142766318583e-2 -2.042503119448e-2 -8.525097106775e-2 6.132667164485e-2 -1.360980769505e-2 -6.028063927295e-2 -2.426787459040e-2 -4.220761841410e-2 1.190848311603e-1 -4.864016322514e-2 -1.232942034215e-1 6.795047375878e-2 -3.788780919072e-2 2.116243954585e-2 -2.761357939332e-2 -6.620031910186e-2 1.114852460867e-1 -1.384729745075e-3 -8.648658311390e-2 7.738192073103e-2 8.454275490338e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.188301654288e-2 8.908254842014e-2 1.866281247426e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.537401878529e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.141511263936e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.537401878529e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018377794255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927208013298e-1 5.098184357286e-1 4.626597981924e-1 7.545682685004e-1 4.547796631376e-1 5.048915972943e-1 1.851773729848e-1 4.894309323615e-1 4.942766470112e-2 3.272027873834e-2 5.469365798911e-3 3.099382586568e-2 4.571978962114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020189827465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991490121588e-1 5.057138860697e-1 4.670663497468e-1 7.608532173121e-1 4.539440803648e-1 4.754724152567e-1 1.841678885144e-1 5.112392738002e-1 4.627394574480e-2 2.663864191025e-2 5.445675798754e-3 3.529867535921e-2 4.892676542837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986911125729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884474486272e-1 5.867746392576e-1 3.904530090653e-1 5.809774591005e-1 3.986171942905e-1 5.403068686159e-1 3.033829758195e-1 5.099212719020e-1 4.994402614254e-2 6.396855047644e-2 6.161157824729e-2 5.699432821376e-2 5.551177597077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034245555101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153021167789e-1 4.987887458910e-1 4.666240685563e-1 7.588853996544e-1 4.903881785283e-1 4.985891194247e-1 1.896549059351e-1 4.566463988004e-1 4.850295019150e-2 2.942525071243e-2 1.112662116900e-2 2.546159016937e-2 4.485020928995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012952460600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944681743953e-1 5.097743925004e-1 4.520624296036e-1 7.606375850393e-1 4.582857970331e-1 5.065340576111e-1 1.835991151796e-1 4.869063920533e-1 4.782693942648e-2 3.180753692579e-2 5.454736855719e-3 2.889772980012e-2 4.669757417567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995019762039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976617009914e-1 5.826215800889e-1 3.972516035189e-1 5.933751756165e-1 3.963604876070e-1 4.949386443377e-1 2.926121780352e-1 5.549732453586e-1 5.684347347508e-2 5.724186997268e-2 5.948514856292e-2 6.217170639530e-2 4.948294807872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981142125322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958928946112e-1 5.849738759434e-1 3.977275539245e-1 5.777843595579e-1 3.875158955180e-1 5.045871289313e-1 2.880601144430e-1 5.632098389792e-1 5.287524937824e-2 4.951603740127e-2 6.538474063614e-2 6.407354968639e-2 4.954088631152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019065705621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901312231530e-1 5.110741170326e-1 4.592186439689e-1 7.647055737243e-1 4.631571189365e-1 4.963109346404e-1 1.872704471555e-1 4.834036722951e-1 4.771455686952e-2 3.222541180328e-2 6.508923623033e-3 3.036664174536e-2 4.697844067335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988971090292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787982395394e-1 5.184228810985e-1 4.535876475507e-1 7.517816480218e-1 4.321893877007e-1 4.995671975939e-1 1.798993991216e-1 5.120096589463e-1 4.733651975437e-2 3.127842400246e-2 3.327888929827e-3 3.399514507909e-2 4.677705295296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997746513276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746752122058e-1 5.208336883935e-1 4.415127803260e-1 7.498174973346e-1 4.510266213185e-1 5.059888414499e-1 1.814456131307e-1 5.043380660583e-1 4.662692355400e-2 3.520795334344e-2 3.202166133995e-3 3.441618457658e-2 4.865496545081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008337679841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919007693244e-1 5.117683778780e-1 4.294916658263e-1 7.453578631389e-1 4.723372283638e-1 5.163318370257e-1 1.897216938504e-1 4.854116466789e-1 4.639039257010e-2 3.488681978618e-2 6.825983480470e-3 2.857471823411e-2 4.933868368409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971275034251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936850372584e-1 5.848480219949e-1 4.028279132576e-1 5.646082224066e-1 3.883847279691e-1 5.427912950916e-1 2.962789966216e-1 5.214883601056e-1 4.884934115968e-2 5.737113297811e-2 6.934717305219e-2 5.055842491541e-2 5.023638743984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020765619057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961117418879e-1 5.073970264365e-1 4.607503150067e-1 7.681217700989e-1 4.522444868105e-1 5.006663620867e-1 1.801930347005e-1 4.932346980082e-1 4.840905791806e-2 3.200694808250e-2 4.150476244917e-3 3.041735909493e-2 4.706234268091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018083825703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000864075695e-1 5.057456912752e-1 4.667260632287e-1 7.589054613894e-1 4.596917397215e-1 4.737624101570e-1 1.830484586893e-1 5.083218647025e-1 4.508330861158e-2 2.716494451415e-2 5.038436619256e-3 3.565733941642e-2 4.885169980906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994070782557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895925069113e-1 5.847800695768e-1 3.930637597921e-1 5.981295061688e-1 4.010522363190e-1 5.351609571286e-1 3.009978629663e-1 5.023917212404e-1 5.134400900012e-2 6.229306069003e-2 5.712825336689e-2 6.020632869329e-2 5.793051070312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033741371022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128793762250e-1 4.991911511810e-1 4.620465769508e-1 7.609415196514e-1 4.750968023089e-1 4.992966085499e-1 1.933946214193e-1 4.699978044859e-1 4.814260069353e-2 2.992159326294e-2 1.012534058245e-2 2.624598562949e-2 4.646139008109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014084807508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944603902136e-1 5.104376440962e-1 4.537710738881e-1 7.564568593626e-1 4.674525762619e-1 5.054466510481e-1 1.835327198340e-1 4.814390253255e-1 4.734396528122e-2 3.285087814728e-2 5.568636951331e-3 2.851871166579e-2 4.680567543222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995255486008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943278690220e-1 5.836630756667e-1 3.884024193398e-1 5.982677066266e-1 3.966160016306e-1 4.974909488791e-1 2.945956258033e-1 5.544559994260e-1 5.839451976332e-2 5.896402377580e-2 5.786848262835e-2 6.176307181041e-2 5.044574163630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975226209938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956205808040e-1 5.845522363637e-1 4.080697386804e-1 5.654976163671e-1 3.917867043856e-1 4.976789323336e-1 2.942189670903e-1 5.600408693656e-1 5.111060461391e-2 4.663567493335e-2 6.775077640755e-2 6.368766723285e-2 4.857584136006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012849014272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908860094803e-1 5.108480036228e-1 4.610141531788e-1 7.490749987538e-1 4.653349940398e-1 4.972583117169e-1 1.960613495949e-1 4.805959402165e-1 4.763427497689e-2 3.061377464079e-2 8.086098977390e-3 2.942953540080e-2 4.601156967216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996763905921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787161356847e-1 5.183272232734e-1 4.458769426981e-1 7.598795014011e-1 4.435850309210e-1 5.078940793630e-1 1.745731670661e-1 5.039245301720e-1 4.803436177400e-2 3.245439170721e-2 1.924037641188e-3 3.472301035239e-2 4.685149386631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999486716340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838122932465e-1 5.157997818160e-1 4.457548427579e-1 7.565611677345e-1 4.517321183077e-1 4.973921785884e-1 1.780141989634e-1 5.050494355149e-1 4.542215053626e-2 3.313144290875e-2 3.138834883565e-3 3.483958438646e-2 4.883868669570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994715065511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786396504729e-1 5.191284591452e-1 4.390884371352e-1 7.480697720019e-1 4.490735455341e-1 5.037492507822e-1 1.812242173870e-1 5.084204645455e-1 4.539351378180e-2 3.298965447688e-2 3.089491065758e-3 3.567425933877e-2 5.017434984327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016625837017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948338594091e-1 5.096118604353e-1 4.538807902142e-1 7.571951395982e-1 4.878618357243e-1 5.011942291084e-1 1.861929089633e-1 4.658791865075e-1 4.671184625592e-2 3.188256397280e-2 7.869831603272e-3 2.717924931100e-2 4.633253591404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011106290101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943103264686e-1 5.095741330679e-1 4.478084151641e-1 7.426803351293e-1 4.666876311824e-1 5.048414102238e-1 1.916005365953e-1 4.903299717640e-1 4.696733247700e-2 3.399733980535e-2 6.412172057088e-3 2.831394300857e-2 4.758274315701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023360321422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971247373826e-1 5.062035678880e-1 4.623840788406e-1 7.735158588177e-1 4.534064165979e-1 4.807531599252e-1 1.776488989981e-1 5.098295112423e-1 4.673793688536e-2 2.692513235894e-2 4.376589573066e-3 3.530246894305e-2 4.915196396905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984084603197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929486833541e-1 5.873912941345e-1 3.862788352696e-1 5.673861208485e-1 4.190897683285e-1 5.423858837611e-1 2.969374471646e-1 5.102862520512e-1 4.761150358390e-2 6.375179555688e-2 6.485652287395e-2 5.150775015448e-2 5.365274611575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972137098120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882494568297e-1 5.909060526583e-1 3.981499341789e-1 5.873717915746e-1 3.685622165228e-1 5.445736400140e-1 2.830613416576e-1 5.318388018610e-1 5.187212930323e-2 5.432339125349e-2 5.739008924080e-2 6.384908990616e-2 5.198916311888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981927371548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975298503253e-1 5.817887505510e-1 3.969896557917e-1 5.832087072279e-1 3.987981954543e-1 5.394039504409e-1 2.939456979236e-1 5.118102055513e-1 4.965061379229e-2 5.814061274497e-2 6.553813550904e-2 5.350692116069e-2 5.161607507494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987687635724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904318803670e-1 5.839799959520e-1 3.986667318231e-1 5.860812562454e-1 3.973062571374e-1 5.345692113325e-1 3.005631689367e-1 5.118135963012e-1 5.080306677318e-2 6.317000165724e-2 5.952385363566e-2 5.607132044638e-2 5.470729511672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035477427377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.120853074782e-1 4.990885341637e-1 4.652543083313e-1 7.782466165296e-1 4.635385179675e-1 4.767577760002e-1 1.761551332901e-1 5.033639839301e-1 4.708194370987e-2 2.698283903146e-2 6.479865831088e-3 3.172145648488e-2 4.872114462902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000193470442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760166400487e-1 5.179929539312e-1 4.460613877014e-1 7.527342464035e-1 4.461993749513e-1 4.991571445530e-1 1.833034757503e-1 5.094706466981e-1 4.648970943648e-2 3.423857087561e-2 2.270427813807e-3 3.788681320607e-2 4.837207907214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995167669996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775116455903e-1 5.181008947616e-1 4.534505214220e-1 7.499033306989e-1 4.344715962041e-1 4.985405758051e-1 1.831380981528e-1 5.133009637133e-1 4.727769192880e-2 3.298681057760e-2 3.425374578506e-3 3.591389733977e-2 4.714626922294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012854349654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920324293379e-1 5.109394436056e-1 4.421144120113e-1 7.555124040669e-1 4.689264189321e-1 5.149494602976e-1 1.843435852176e-1 4.802783045190e-1 4.955925418415e-2 3.487502128774e-2 5.324267355473e-3 2.792668613020e-2 4.607266270842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009189450734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966095210981e-1 5.087190598256e-1 4.443457907599e-1 7.584044542603e-1 4.614304505912e-1 5.134609423145e-1 1.806107851102e-1 4.833603643375e-1 4.971173645015e-2 3.349115006442e-2 5.020376865185e-3 2.845984281168e-2 4.556497624531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975969301307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873071104355e-1 5.880685571589e-1 3.946868540960e-1 5.766123134775e-1 3.821061311551e-1 5.443968061606e-1 2.953613965144e-1 5.278371925026e-1 5.066286796244e-2 5.793823535874e-2 6.464157296589e-2 5.477582930812e-2 5.157443421110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996627888408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778379789612e-1 5.173663682711e-1 4.563610594176e-1 7.498915953810e-1 4.450117515455e-1 4.995928784485e-1 1.874746604590e-1 4.970730125224e-1 4.864147255621e-2 3.548765348427e-2 4.023324361110e-3 3.258428007095e-2 4.528185292904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997573441733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830188734496e-1 5.153113546615e-1 4.472041626495e-1 7.617506717259e-1 4.533157130158e-1 4.958904016194e-1 1.779678506689e-1 5.002500187684e-1 4.639007035073e-2 3.211070580028e-2 3.634552192355e-3 3.369841249558e-2 4.703065433467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000997534009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780761191746e-1 5.188716930139e-1 4.470027759451e-1 7.594942475664e-1 4.571679238647e-1 5.006049757765e-1 1.758116462158e-1 4.986385466689e-1 4.648086537856e-2 3.455831153320e-2 2.335835838852e-3 3.383739156679e-2 4.811720146596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995957448126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833395834788e-1 5.160786362859e-1 4.535399706671e-1 7.625667813308e-1 4.410175217826e-1 4.984006028649e-1 1.726364771123e-1 5.043375375452e-1 4.761434323523e-2 3.506683677702e-2 1.993046611834e-3 3.275496864518e-2 4.661114178951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001042053687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826227398069e-1 5.152218367029e-1 4.504335242764e-1 7.673146229971e-1 4.456111567466e-1 4.952977140496e-1 1.732005630744e-1 5.062948965715e-1 4.612824705882e-2 3.499706550927e-2 2.340812877291e-3 3.367714160395e-2 4.790173241232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997936235066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846872967617e-1 5.149375997503e-1 4.482350917573e-1 7.654669285730e-1 4.495601941803e-1 5.075698294275e-1 1.674248044090e-1 4.959840119302e-1 4.856317001974e-2 3.565905830538e-2 2.051885319190e-3 3.248855425667e-2 4.530781037542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999748001120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868017304775e-1 5.136022820378e-1 4.469536494291e-1 7.696772189296e-1 4.522849264546e-1 5.069148175085e-1 1.671223645447e-1 4.931062366593e-1 4.851662434839e-2 3.569123829359e-2 1.843007396246e-3 3.191829002773e-2 4.531561501271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992938224059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782621504415e-1 5.175957909208e-1 4.513437176657e-1 7.474271047385e-1 4.417364026447e-1 5.041873955956e-1 1.875874231570e-1 4.992791143015e-1 4.890375256058e-2 3.550740770046e-2 3.239046036352e-3 3.201788102691e-2 4.585103726974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014109284909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897796846788e-1 5.112650555072e-1 4.797141095343e-1 7.478152855758e-1 4.394128033912e-1 4.650659085874e-1 1.953142666041e-1 5.234519707613e-1 4.567120554445e-2 2.497261404503e-2 7.387752053412e-3 3.580691427368e-2 4.845171435258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999825615850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764521426955e-1 5.189434887865e-1 4.471509813840e-1 7.609363112274e-1 4.453365501346e-1 5.013766122751e-1 1.763469341029e-1 5.068916054662e-1 4.719820154059e-2 3.323651201719e-2 2.136193862880e-3 3.616903951137e-2 4.765104284581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993291737968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787575361667e-1 5.191000793937e-1 4.496088525535e-1 7.447702926802e-1 4.451950398463e-1 4.986941485923e-1 1.844737918069e-1 5.082923332007e-1 4.693923479655e-2 3.249648993228e-2 4.255408397001e-3 3.334671030694e-2 4.736182029456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016595605955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972396559676e-1 5.057327104732e-1 4.922524669311e-1 7.409203914972e-1 4.468278147679e-1 4.545262418828e-1 2.014446379496e-1 5.160443298370e-1 4.519052468344e-2 2.495979577002e-2 9.044431155107e-3 3.491340654968e-2 4.749919849032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995182669651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764638916072e-1 5.190454229080e-1 4.489203961526e-1 7.444195660177e-1 4.408556945233e-1 5.042015612088e-1 1.892314140975e-1 5.049485002182e-1 4.817957918653e-2 3.549280904304e-2 4.194588399724e-3 3.307378348368e-2 4.615546280461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991454702108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748300517875e-1 5.219553809679e-1 4.408482598268e-1 7.482060542059e-1 4.415634245255e-1 5.059229608458e-1 1.794031537867e-1 5.135241110510e-1 4.768292153898e-2 3.269019414176e-2 2.604065759786e-3 3.406129291736e-2 4.816283075294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997949034509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758311103646e-1 5.199281372570e-1 4.512037451679e-1 7.510826278732e-1 4.377054100538e-1 4.994913253227e-1 1.792923473942e-1 5.145799921191e-1 4.706171536493e-2 3.208996329254e-2 2.730073975570e-3 3.894944479725e-2 4.800314152620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026691279529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064216291898e-1 4.998822377699e-1 4.802609809965e-1 7.747095777067e-1 4.521386588939e-1 4.647492083501e-1 1.794261868214e-1 5.070439849773e-1 4.599793752079e-2 2.641395649069e-2 6.986286636567e-3 3.514092052781e-2 4.751971364723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996283497798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804608653044e-1 5.175836573022e-1 4.489342567170e-1 7.594269141176e-1 4.466376056639e-1 4.988001315744e-1 1.777763634466e-1 5.037881116083e-1 4.661895188688e-2 3.369976675936e-2 2.538099720965e-3 3.250721187944e-2 4.751156181696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995984143392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801447819101e-1 5.176059067365e-1 4.473945581264e-1 7.583138303368e-1 4.468152586670e-1 5.038334158436e-1 1.772619432114e-1 5.018964332668e-1 4.782905052055e-2 3.360747880774e-2 3.049564377570e-3 3.169189740752e-2 4.654002418008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003200411496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831810566021e-1 5.154677724912e-1 4.546974792820e-1 7.507507408924e-1 4.444237885640e-1 5.003107177751e-1 1.797848631484e-1 5.058209340373e-1 4.823357418841e-2 3.307671615352e-2 3.505064048090e-3 3.736039388759e-2 4.658731042553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022072399897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036348721513e-1 5.029533609361e-1 4.885356760525e-1 7.560297263931e-1 4.521663274818e-1 4.574677413510e-1 1.905954998084e-1 5.099006547433e-1 4.509743394239e-2 2.476880318825e-2 8.283524470156e-3 3.512233968683e-2 4.751643969182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995681930422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791890562307e-1 5.176344894434e-1 4.501508769401e-1 7.534436239315e-1 4.456133851500e-1 5.033510280550e-1 1.805732272998e-1 5.008673495583e-1 4.826214150392e-2 3.483263755476e-2 3.070612698631e-3 3.240662219763e-2 4.628687985836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995204042400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815067251337e-1 5.175754451788e-1 4.494231489993e-1 7.618672883122e-1 4.495341990214e-1 4.988253525574e-1 1.713414319163e-1 5.032437408894e-1 4.682387177424e-2 3.271796541874e-2 2.143313121498e-3 3.264422723569e-2 4.755733284181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993150436423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790545733113e-1 5.185321514339e-1 4.512546434134e-1 7.510801365118e-1 4.470814854281e-1 4.957276420815e-1 1.816093834380e-1 5.047905410331e-1 4.719453843441e-2 3.206172884281e-2 4.112858341184e-3 3.391867651792e-2 4.673207763591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995778072142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793682736937e-1 5.168563892264e-1 4.633881597162e-1 7.457233128172e-1 4.444813898257e-1 4.895724180805e-1 1.910073983457e-1 4.988531310002e-1 4.790085394997e-2 3.408943849139e-2 5.880634206345e-3 3.332331513963e-2 4.533335764920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012582189630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921254543161e-1 5.106477794654e-1 4.800719273850e-1 7.568957522485e-1 4.504239456128e-1 4.623235118690e-1 1.869212866715e-1 5.126748557293e-1 4.516586370083e-2 2.551646233127e-2 7.357995496917e-3 3.432662244964e-2 4.813073235335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995458875060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800255432470e-1 5.177157954965e-1 4.462412292410e-1 7.520786819978e-1 4.504510154621e-1 5.052089885590e-1 1.793787138534e-1 4.993275200637e-1 4.777705847838e-2 3.443280281598e-2 3.138113067700e-3 3.351308695623e-2 4.617032582103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997999962161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809564562664e-1 5.171470837682e-1 4.472757198684e-1 7.678482890997e-1 4.514705313419e-1 5.039269850761e-1 1.705082000439e-1 4.967690402372e-1 4.841734408144e-2 3.368943563779e-2 2.129674094101e-3 3.170664075804e-2 4.615456188786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001062341260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771089502488e-1 5.189773912793e-1 4.543295698721e-1 7.571197859448e-1 4.497539726894e-1 4.921392995912e-1 1.823607362606e-1 5.023593458539e-1 4.600356342453e-2 3.541291118232e-2 3.817680168544e-3 3.388517602899e-2 4.779395871507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002199941546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843740728952e-1 5.149939813647e-1 4.496800075419e-1 7.585707185026e-1 4.539847080815e-1 4.951635930923e-1 1.765451463189e-1 5.021059813449e-1 4.633767225125e-2 3.325218691189e-2 3.229886505604e-3 3.623141876357e-2 4.773056797186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995421737857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769829596658e-1 5.190326797116e-1 4.435333522560e-1 7.508356162931e-1 4.406479236124e-1 5.094862239348e-1 1.812758410402e-1 5.061862019530e-1 4.845332401517e-2 3.451569154098e-2 2.758474715624e-3 3.511819033375e-2 4.659525878467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015800972266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968591441488e-1 5.077512041673e-1 4.382960644337e-1 7.569694058905e-1 4.711351541207e-1 5.147666441932e-1 1.875367596447e-1 4.801113266218e-1 4.820392985511e-2 3.445617807389e-2 5.677672895998e-3 2.688123184291e-2 4.715625637760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987158819265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876279240018e-1 5.869247063704e-1 3.875591256062e-1 5.865055659637e-1 3.922052438983e-1 5.477365985299e-1 2.964168481619e-1 5.182901808879e-1 5.155886676362e-2 6.043611061303e-2 6.050298286547e-2 5.708788949082e-2 5.430677611247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017316790841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939152115485e-1 5.092262349611e-1 4.800951938200e-1 7.503884547924e-1 4.476769188788e-1 4.663769676514e-1 1.923479975132e-1 5.129797362262e-1 4.554293365884e-2 2.486644765816e-2 7.487681926992e-3 3.850093352913e-2 4.791207867653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014853649931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894920189132e-1 5.133429098969e-1 4.723386113750e-1 7.654054415257e-1 4.351662531370e-1 4.740247696761e-1 1.735237292339e-1 5.261847806758e-1 4.672343327167e-2 2.581899724414e-2 4.214660342295e-3 3.904852471006e-2 4.956951992930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979731322802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924548422942e-1 5.867131190916e-1 3.810253745253e-1 5.773424566221e-1 3.937305138890e-1 5.507473267149e-1 2.942886966254e-1 5.223654272866e-1 5.018506357809e-2 6.078510218674e-2 6.520147955110e-2 5.186865551890e-2 5.302326491761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016266197860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953183537164e-1 5.078861509598e-1 4.430668311501e-1 7.579908033862e-1 4.784107647558e-1 5.084119922411e-1 1.894053688609e-1 4.753690921506e-1 4.678612931623e-2 3.380649682606e-2 6.662811941185e-3 2.610200852597e-2 4.704939402934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012403199768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914286908527e-1 5.092624961273e-1 4.591289182810e-1 7.606794359932e-1 4.524295250953e-1 5.006567713731e-1 1.862702731289e-1 4.906182909470e-1 4.857591803654e-2 3.128251664712e-2 6.805195421503e-3 2.917415126955e-2 4.609101659464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995661789705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745673721347e-1 5.205866966469e-1 4.369682772172e-1 7.504679505951e-1 4.512900595875e-1 5.076309850070e-1 1.792095075599e-1 5.090844172617e-1 4.618361700148e-2 3.374787127976e-2 2.535470886313e-3 3.420555693417e-2 4.918400759370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994756483201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797810292246e-1 5.178113125033e-1 4.382173109885e-1 7.584461542088e-1 4.585061979943e-1 5.047598517561e-1 1.750608505500e-1 4.989828038115e-1 4.580332260863e-2 3.359994133338e-2 3.052262879886e-3 3.247570759118e-2 4.825973775081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016604216977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984232774698e-1 5.083881646125e-1 4.618389230296e-1 7.540767959675e-1 4.552086503497e-1 5.102990063861e-1 1.821117083730e-1 4.831724353545e-1 5.013980060572e-2 3.515295777533e-2 4.957807042064e-3 2.761253468843e-2 4.522215532245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035911384798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125408664427e-1 5.041246717564e-1 4.721246606232e-1 7.630611503868e-1 4.950811021455e-1 4.955985220853e-1 1.796940226046e-1 4.532739113237e-1 4.892327715037e-2 2.981627654054e-2 1.156383755143e-2 2.433343453209e-2 4.577565165496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976218925495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920104009282e-1 5.886490704708e-1 4.024394215312e-1 5.599390003432e-1 3.963375371476e-1 5.138689097875e-1 2.881544758591e-1 5.568691528800e-1 5.147711127887e-2 4.745406937722e-2 6.746179162738e-2 6.317129576214e-2 4.838668850138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994941516065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946990717364e-1 5.853117446145e-1 3.824404870214e-1 5.965235227437e-1 4.016045431200e-1 5.130048805384e-1 2.904992070548e-1 5.459367805102e-1 5.880853980631e-2 6.235229054417e-2 5.471362977548e-2 5.986486056761e-2 4.918195803228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024528292872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008018093158e-1 5.065053684177e-1 4.616968964267e-1 7.570770721114e-1 4.547156426491e-1 5.056571576787e-1 1.804947143338e-1 4.922419743228e-1 4.975765448459e-2 3.437635831855e-2 3.985988735260e-3 2.987634804845e-2 4.734130802951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992670996733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979334925788e-1 5.807665373975e-1 3.983995836383e-1 5.987599154728e-1 3.789830647867e-1 5.382760454759e-1 2.964849738985e-1 5.222004775357e-1 5.289772136290e-2 5.668821689283e-2 5.660597247940e-2 5.996148793077e-2 5.471350728249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981021692153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880950621618e-1 5.886351508445e-1 3.827283203387e-1 5.563173921710e-1 4.187411128199e-1 5.462907093900e-1 3.038482055339e-1 5.109779525198e-1 4.698794192965e-2 6.413100997011e-2 6.950670208071e-2 5.139664841927e-2 5.336548397354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019956988919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019731890661e-1 5.044579075965e-1 4.678755026815e-1 7.659297787456e-1 4.534299192726e-1 4.752833361881e-1 1.803232161011e-1 5.084650800834e-1 4.609147891923e-2 2.637314784623e-2 5.686424767992e-3 3.518836900970e-2 4.887963864054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994720092502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780352900238e-1 5.180379696407e-1 4.556045459561e-1 7.535830783397e-1 4.432779415753e-1 4.956886761710e-1 1.806794728806e-1 5.048954493225e-1 4.776719330640e-2 3.093861461839e-2 3.545319659848e-3 3.615974273716e-2 4.650679827055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978823127906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878978285450e-1 5.894682611665e-1 3.876227031850e-1 5.615372204796e-1 4.156610647726e-1 5.468028240525e-1 2.937284065214e-1 5.167526746320e-1 4.725322601235e-2 6.115942339472e-2 6.690433448730e-2 5.060041456723e-2 5.343474608981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996868048169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.050538373431e-1 5.784102436472e-1 4.034189260033e-1 5.963607737198e-1 3.958314552836e-1 5.302861478249e-1 2.931157098614e-1 5.139257784236e-1 5.124464931267e-2 5.770225971401e-2 5.847810244407e-2 5.852119300878e-2 5.451897158267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018391872103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034183781950e-1 5.031436218660e-1 4.977578523577e-1 7.532125180395e-1 4.503585305870e-1 4.458576543631e-1 1.914256657191e-1 5.128976856561e-1 4.494642445303e-2 2.423207311630e-2 8.172161779149e-3 3.554304522971e-2 4.742626074121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995642057891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842468774890e-1 5.160477459205e-1 4.523278577512e-1 7.535048784653e-1 4.486552096217e-1 4.949062290649e-1 1.789054716981e-1 5.040830206699e-1 4.687897344005e-2 3.188091464779e-2 3.575065269898e-3 3.362286241373e-2 4.700695143831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975211059575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835067246550e-1 5.925094507157e-1 3.984182375482e-1 5.593413835907e-1 3.950462708242e-1 5.422516041280e-1 2.977771798163e-1 5.274387927973e-1 4.814157243303e-2 5.825179643623e-2 6.748249212716e-2 5.308991476443e-2 5.195563973872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027214729517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051334423677e-1 5.071719540949e-1 4.396215625940e-1 7.667944855737e-1 5.070778679788e-1 5.142298279590e-1 1.763323740816e-1 4.512134772165e-1 4.832362422152e-2 3.129190290527e-2 1.029077913371e-2 2.362766445546e-2 4.610576693499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994695609599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780830996250e-1 5.176145219676e-1 4.554458691997e-1 7.453185484130e-1 4.401180589980e-1 5.052939938216e-1 1.873474501304e-1 4.990363398194e-1 4.963720840252e-2 3.540502926394e-2 3.412403671515e-3 3.262164333372e-2 4.536144295257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990531583673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796312670439e-1 5.181784269418e-1 4.493728159802e-1 7.528065253880e-1 4.457651029449e-1 5.013365020779e-1 1.771760347960e-1 5.030913480124e-1 4.750983399580e-2 3.297065269824e-2 3.295071367475e-3 3.300395378041e-2 4.639404864606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034289119061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.203569991519e-1 4.960297700349e-1 4.721900647330e-1 7.518413631701e-1 4.838794064413e-1 4.885438971887e-1 1.983524971705e-1 4.638142101556e-1 4.798789254300e-2 2.671591247994e-2 1.263126577121e-2 2.725469150536e-2 4.469114871576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986296607292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.807765684918e-1 5.892438386034e-1 3.943239149858e-1 5.813236835197e-1 3.937445626272e-1 5.367819681220e-1 3.050188090267e-1 5.157659412836e-1 5.072411152690e-2 6.234613337234e-2 5.980548110827e-2 5.979513868502e-2 5.664645593959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021774415992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038901975254e-1 5.038325155768e-1 4.767821785145e-1 7.558835242741e-1 4.576232548129e-1 4.666044706037e-1 1.879510916994e-1 5.070389268187e-1 4.578203110220e-2 2.614059720160e-2 6.614457141528e-3 3.526845796056e-2 4.836271276030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018053483752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992929877843e-1 5.052462705136e-1 4.690865082543e-1 7.531720680313e-1 4.498836293903e-1 4.899765713930e-1 1.945798102296e-1 4.946456329477e-1 4.783385772050e-2 3.032161376587e-2 6.884998789894e-3 3.126618469150e-2 4.586335023999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012010894215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901584776513e-1 5.103165494850e-1 4.580835014688e-1 7.512068919509e-1 4.485248790479e-1 4.970307917000e-1 1.966154749696e-1 4.961241669035e-1 4.806979975975e-2 3.085970083472e-2 7.294230724090e-3 3.135080789357e-2 4.637562182610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993370139356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972016531136e-1 5.802747952584e-1 3.971217014727e-1 5.889380203047e-1 4.004582293666e-1 4.793720164899e-1 2.990584902709e-1 5.629156506292e-1 5.430479393409e-2 5.144914590134e-2 6.490504145993e-2 6.568357715310e-2 5.168702400208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995433197234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.040516776178e-1 5.775908134750e-1 4.003009489672e-1 5.932131357267e-1 4.058957413850e-1 4.761015169925e-1 2.985506919140e-1 5.548853160868e-1 5.487075846631e-2 5.200823091046e-2 6.330994761685e-2 6.414023276020e-2 5.051418531523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008950384178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897709334966e-1 5.109276523456e-1 4.558642659280e-1 7.504423198077e-1 4.442106471338e-1 5.010572941280e-1 1.959549778136e-1 4.959471936516e-1 4.888872758382e-2 3.246324119230e-2 6.512870849708e-3 3.099175118808e-2 4.591850905898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014366989627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922758304099e-1 5.111145309789e-1 4.688868296119e-1 7.579178000121e-1 4.428583229255e-1 4.767735355642e-1 1.826195813926e-1 5.203268385679e-1 4.593883597791e-2 2.601849198808e-2 5.005981929327e-3 3.570650276435e-2 4.892390750408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998949562388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773299949993e-1 5.194942191836e-1 4.335921915683e-1 7.570834579669e-1 4.486105537219e-1 5.104259202478e-1 1.783857222237e-1 5.065081556852e-1 4.712690420832e-2 3.410873856186e-2 2.550616181722e-3 3.517228421456e-2 4.856080362455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994834870000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775571210123e-1 5.197684734012e-1 4.473885496143e-1 7.530688769546e-1 4.432848056729e-1 4.983188288359e-1 1.796156370700e-1 5.087398620981e-1 4.655418290149e-2 3.354132114564e-2 3.376218774670e-3 3.502410556279e-2 4.859688695590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016906307277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952605744428e-1 5.080568334586e-1 4.648394212010e-1 7.632360944696e-1 4.437569027269e-1 4.806294059190e-1 1.808337653136e-1 5.182736804492e-1 4.609343431391e-2 2.683088939648e-2 4.753662274069e-3 3.540460601264e-2 4.893703729936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994791183407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744134776165e-1 5.212281954042e-1 4.452172927847e-1 7.512806028579e-1 4.430645908577e-1 5.084738106490e-1 1.791231498909e-1 5.066474825615e-1 4.823632065448e-2 3.411393063551e-2 2.365693570262e-3 3.352277647357e-2 4.710385945041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993708463832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748720328233e-1 5.201680819447e-1 4.458990465461e-1 7.507563629768e-1 4.366994554393e-1 5.040398704617e-1 1.805667447224e-1 5.153544312750e-1 4.754527596916e-2 3.332397936876e-2 2.692538002429e-3 3.413032430237e-2 4.766032000000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996049844823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791472829082e-1 5.172456181738e-1 4.460153347260e-1 7.620552419018e-1 4.427116171853e-1 5.032514413695e-1 1.742222728503e-1 5.071074317019e-1 4.708775123978e-2 3.320283093281e-2 2.027234706133e-3 3.467907576233e-2 4.729671136562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998377582758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793323751796e-1 5.178427959357e-1 4.419872708612e-1 7.610550971007e-1 4.454030231601e-1 5.096581466666e-1 1.723387801131e-1 5.069297831046e-1 4.708888236896e-2 3.319861343205e-2 1.642812450872e-3 3.418975005929e-2 4.771025232540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020191219202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999497639260e-1 5.055949836117e-1 4.676786000480e-1 7.630967138895e-1 4.565537011780e-1 5.014902570815e-1 1.796788438407e-1 4.824677956454e-1 4.997080537436e-2 3.474077176083e-2 5.221419864402e-3 2.830790496867e-2 4.543965801335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992911535656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774157125046e-1 5.183896575234e-1 4.352633290430e-1 7.539433014696e-1 4.557095840954e-1 5.122163034312e-1 1.799413489014e-1 4.955456308766e-1 4.733280148253e-2 3.585717350458e-2 3.003469412632e-3 3.125103473189e-2 4.704218867945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018040908149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984576858690e-1 5.060335597637e-1 4.550409766585e-1 7.492942110452e-1 4.805633499223e-1 5.064120339026e-1 1.924938257404e-1 4.683680237803e-1 4.749698694417e-2 3.274137073766e-2 7.320489250026e-3 2.789193272559e-2 4.592646180930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996479294571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006449000209e-1 5.806166254221e-1 3.932570119820e-1 6.059659645442e-1 3.916122305306e-1 5.078199557687e-1 2.920614250755e-1 5.433412408938e-1 5.957036443655e-2 6.357829451446e-2 5.348763496620e-2 5.460649743752e-2 4.991714897850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016943485935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934850140193e-1 5.112083021435e-1 4.666893848290e-1 7.502418050412e-1 4.676874133803e-1 4.980112452534e-1 1.880674320969e-1 4.795963625484e-1 4.800232800941e-2 3.350650613496e-2 7.078872102473e-3 2.695224319222e-2 4.641657718360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987359426479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943292056130e-1 5.837241770015e-1 4.118941570047e-1 5.689522852950e-1 3.971318081040e-1 5.039759649302e-1 2.963072646749e-1 5.495601114012e-1 5.323827139671e-2 5.073793175021e-2 6.667159265018e-2 6.421747607832e-2 4.661918057887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998949571896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006118499611e-1 5.797001077598e-1 4.007705439307e-1 6.005572695819e-1 3.895080298492e-1 5.089677426128e-1 2.924677338091e-1 5.450602723290e-1 5.786776052844e-2 6.037454864015e-2 5.753840829509e-2 5.659431203974e-2 4.893099255880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017395250321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992639011006e-1 5.050394822278e-1 4.577418683280e-1 7.493554138520e-1 4.846552081058e-1 5.031392726289e-1 1.940804654028e-1 4.636636450031e-1 4.720560591135e-2 3.246715363582e-2 8.189915699463e-3 2.730045526513e-2 4.529286316047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994394978618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807509662799e-1 5.175175723069e-1 4.494369716282e-1 7.569517976341e-1 4.425532530057e-1 5.026200890170e-1 1.749086580681e-1 5.084361335291e-1 4.728573333837e-2 3.168729736139e-2 2.415803973447e-3 3.250919542137e-2 4.732150705491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992300949764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777513007820e-1 5.186516297910e-1 4.378850091322e-1 7.513909810132e-1 4.489372554317e-1 5.070104724584e-1 1.816735952957e-1 5.051130422317e-1 4.604487868381e-2 3.293811180689e-2 3.100259610392e-3 3.306144471612e-2 4.874296881099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994874602092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819778375402e-1 5.176483070756e-1 4.415674385848e-1 7.528271607504e-1 4.558500423895e-1 5.035863955588e-1 1.775047496633e-1 5.002922163600e-1 4.569127114962e-2 3.329764404303e-2 3.460020680178e-3 3.257910769001e-2 4.859241060661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994516416695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791282972717e-1 5.181443850121e-1 4.490836463492e-1 7.557787475431e-1 4.429847868354e-1 5.067797255857e-1 1.763401546426e-1 5.018959144942e-1 4.825202305576e-2 3.373944647915e-2 2.633382927901e-3 3.318430367317e-2 4.657160282517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994463072753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820846536248e-1 5.167217984644e-1 4.473594419273e-1 7.607742810414e-1 4.461202594022e-1 5.001800109335e-1 1.728539710551e-1 5.067412615430e-1 4.674349535215e-2 3.256991603244e-2 2.078225902329e-3 3.254806483187e-2 4.768769264271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995008214106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814058718032e-1 5.171067684113e-1 4.453788789380e-1 7.604534596936e-1 4.471823261956e-1 5.063753469047e-1 1.722795705837e-1 5.039181820423e-1 4.735358922088e-2 3.233350218058e-2 1.715938414858e-3 3.225330969991e-2 4.725147001779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995253092895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795898527295e-1 5.173862766843e-1 4.477494475532e-1 7.561286865645e-1 4.480594458985e-1 5.036874153958e-1 1.783248980245e-1 5.009112686430e-1 4.782534642596e-2 3.285015516067e-2 2.692326860887e-3 3.351364319155e-2 4.653432976280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019233573330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011675673445e-1 5.060753086926e-1 4.805215340438e-1 7.541725368040e-1 4.498957561776e-1 4.652074024353e-1 1.855647117229e-1 5.143288165362e-1 4.546085838048e-2 2.531334410402e-2 6.130875005373e-3 3.654148628142e-2 4.885337580169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996525116359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782453304631e-1 5.188413543992e-1 4.442922012085e-1 7.554637098047e-1 4.483051733220e-1 5.057040069574e-1 1.776824762769e-1 5.034316169898e-1 4.805325382419e-2 3.345277728280e-2 2.524993431665e-3 3.374841947487e-2 4.677980292427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994924766449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811561235021e-1 5.170227906039e-1 4.500453043566e-1 7.577164348568e-1 4.429929235252e-1 5.015288464431e-1 1.764102491469e-1 5.042287108095e-1 4.790630213528e-2 3.342714432148e-2 2.652661579351e-3 3.318008885656e-2 4.665718631179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019814428422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025296343996e-1 5.054427235365e-1 4.548980614804e-1 7.583955295617e-1 4.843377854459e-1 4.972948807741e-1 1.842036807346e-1 4.718443247266e-1 4.690573171349e-2 3.291654191104e-2 6.411840321004e-3 2.788768534173e-2 4.674600847533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995922149206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956915006089e-1 5.842315821900e-1 3.896574955962e-1 5.883941347624e-1 4.101879770479e-1 5.387596645871e-1 2.944918470469e-1 5.092238499216e-1 4.966912251505e-2 6.355459692255e-2 5.953486985005e-2 5.701395163734e-2 5.551155652029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996851382805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770848268605e-1 5.194784032328e-1 4.505902179201e-1 7.590695410192e-1 4.450537931969e-1 4.976795768012e-1 1.783173238121e-1 5.036115942458e-1 4.758376976816e-2 3.396672971875e-2 2.433362613288e-3 3.495810829519e-2 4.702413532091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009371754922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884090843746e-1 5.138319985667e-1 4.753106053926e-1 7.553095709830e-1 4.437249564608e-1 4.669634295758e-1 1.844334020651e-1 5.197159770649e-1 4.582272734002e-2 2.527929686783e-2 6.368967200309e-3 3.538004385917e-2 4.882169517180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971569773248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947396489375e-1 5.865168718966e-1 4.016064431290e-1 5.732796782656e-1 3.859686269806e-1 5.428477583271e-1 2.849073454930e-1 5.254250117324e-1 5.005681923315e-2 5.551924708695e-2 6.313744829936e-2 5.677027824567e-2 5.079459562108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035782210053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187491330815e-1 4.962222125715e-1 4.724680375775e-1 7.686004970136e-1 4.722537853021e-1 4.706787725799e-1 1.824246917654e-1 4.943098835835e-1 4.616740351659e-2 2.677963043933e-2 9.368558874428e-3 2.949447007814e-2 4.826513366962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021885565280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918109356650e-1 5.110617830028e-1 4.469664458126e-1 7.672051593670e-1 4.700518124395e-1 5.024690123537e-1 1.770493903839e-1 4.892295615543e-1 4.734926801065e-2 3.675267795892e-2 5.116355704157e-3 2.879603030507e-2 4.802713272198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006228464002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819658109318e-1 5.146260872010e-1 4.434849777388e-1 7.726893395441e-1 4.524148822912e-1 5.014412253397e-1 1.727972847284e-1 5.005740729359e-1 4.665381089712e-2 3.444689344830e-2 1.675130604256e-3 3.568315422767e-2 4.777579411373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000320223111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792012037209e-1 5.165492747220e-1 4.469707339946e-1 7.519072999771e-1 4.538129834826e-1 4.998011257507e-1 1.844566610941e-1 4.995982392734e-1 4.678041876076e-2 3.519236556525e-2 3.322468316837e-3 3.541229251466e-2 4.731515593854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992958317888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790040861955e-1 5.192311137885e-1 4.472912286476e-1 7.516002743545e-1 4.438933138611e-1 5.075289860800e-1 1.781441186835e-1 5.004662281266e-1 4.908842641187e-2 3.376196611796e-2 2.509036590193e-3 3.421060761807e-2 4.622893141247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980719272303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909684478553e-1 5.859633515371e-1 3.858656967570e-1 5.926942678260e-1 3.917119405001e-1 5.469846881182e-1 2.864347386642e-1 5.206532188708e-1 5.063466084307e-2 6.050226932438e-2 5.753477595700e-2 5.627756885728e-2 5.449364719218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984938306906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893005107184e-1 5.881935058738e-1 3.889130040618e-1 5.746178469111e-1 3.915540604726e-1 5.491512544240e-1 2.948346780319e-1 5.243335521215e-1 5.030258025019e-2 6.021806701392e-2 6.598305867957e-2 5.559687632712e-2 5.193931201962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014908292534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941335651772e-1 5.106929094258e-1 4.731617982550e-1 7.630760542697e-1 4.477332100300e-1 4.697957794708e-1 1.799705073911e-1 5.157773847226e-1 4.637149805251e-2 2.519161787338e-2 5.622561063201e-3 3.487743148793e-2 4.850397531503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995960788010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789845075041e-1 5.179698502938e-1 4.463203015202e-1 7.548215357505e-1 4.484216410604e-1 5.055649759013e-1 1.779928451443e-1 5.018889494254e-1 4.796837691030e-2 3.339386743596e-2 2.497736216227e-3 3.364292203196e-2 4.649327881594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997626648903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778980638746e-1 5.188358715955e-1 4.399814550433e-1 7.572537191008e-1 4.455347286780e-1 5.100254684747e-1 1.765688367467e-1 5.076635947246e-1 4.739068031053e-2 3.331414610631e-2 1.921328731681e-3 3.321397994516e-2 4.802477557120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011587856140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924092914034e-1 5.103448808556e-1 4.422291032180e-1 7.567257944008e-1 4.725134396713e-1 5.123198428869e-1 1.825960983330e-1 4.811551743842e-1 4.803247994950e-2 3.344733169033e-2 5.180955736844e-3 2.786422033068e-2 4.676924327985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995250898812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792819694993e-1 5.184125263020e-1 4.494255839778e-1 7.540430137700e-1 4.409119339157e-1 5.079880454727e-1 1.770020763609e-1 5.038250667630e-1 4.855579704757e-2 3.369503457032e-2 2.639280589339e-3 3.313546826219e-2 4.633510228099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993253934987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833432210633e-1 5.169075673194e-1 4.416779249255e-1 7.522196372353e-1 4.545325964333e-1 5.026376491258e-1 1.780634163974e-1 5.007576954304e-1 4.563631773633e-2 3.309997223008e-2 3.466224886023e-3 3.245586411796e-2 4.845584808666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976784164775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959784501096e-1 5.849949840329e-1 4.298456481361e-1 5.547795510087e-1 3.908847099601e-1 4.943266054706e-1 2.947631690997e-1 5.550179424139e-1 5.060485770947e-2 4.486078841159e-2 7.062645105903e-2 6.362302659713e-2 4.647798076655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016665856503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941174384403e-1 5.107007171791e-1 4.641401442733e-1 7.538498764831e-1 4.660643817576e-1 4.985753486943e-1 1.857064767353e-1 4.818936005892e-1 4.757517323067e-2 3.216423783389e-2 7.048828503611e-3 2.818857057227e-2 4.664106221067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998295993519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751621075747e-1 5.201598334914e-1 4.452575329143e-1 7.585876270430e-1 4.426191708128e-1 5.063625365711e-1 1.762142957007e-1 5.094486632780e-1 4.762535994022e-2 3.452978292365e-2 1.775815700864e-3 3.282157049405e-2 4.773169707481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001665745197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798816791241e-1 5.162300748174e-1 4.514317955621e-1 7.629120889223e-1 4.424354601255e-1 5.032200456223e-1 1.777581373940e-1 5.030902722395e-1 4.812177554415e-2 3.501462519332e-2 2.511603136618e-3 3.290417047795e-2 4.615401703792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995609211956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778672798740e-1 5.182206667178e-1 4.395688994005e-1 7.533252111384e-1 4.516207031993e-1 5.094974072555e-1 1.804989321369e-1 4.991925745013e-1 4.753455455731e-2 3.566398897989e-2 3.040071323207e-3 3.258875815228e-2 4.699016471940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018872411756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974962894379e-1 5.064858242698e-1 4.646732483509e-1 7.686903364931e-1 4.506788114262e-1 5.028683324557e-1 1.778008168323e-1 4.870004535143e-1 4.968670388140e-2 3.342838682457e-2 5.612316472893e-3 2.900396031168e-2 4.544693148502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002579275750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821663181100e-1 5.163339231876e-1 4.532976656489e-1 7.623756517824e-1 4.397856571365e-1 5.067018465578e-1 1.728154631584e-1 5.030858514807e-1 4.940190787694e-2 3.659828634605e-2 1.725204567873e-3 3.286191146986e-2 4.542958842768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996947763186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762122543793e-1 5.194392748250e-1 4.450713656633e-1 7.583443261065e-1 4.454419122613e-1 5.034258820888e-1 1.753255743114e-1 5.083024716972e-1 4.704963142169e-2 3.564628029478e-2 2.040406575066e-3 3.287701760351e-2 4.777136595872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015020140970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908501195170e-1 5.113064962923e-1 4.447718806488e-1 7.555437953086e-1 4.768065226370e-1 5.099862606742e-1 1.842691669273e-1 4.793770814395e-1 4.784253642457e-2 3.385716247016e-2 5.980008275412e-3 2.736036247894e-2 4.706874787631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998802856573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774136359767e-1 5.187860814369e-1 4.409861484657e-1 7.587682207284e-1 4.464560285796e-1 5.075462696229e-1 1.768240178830e-1 5.075170526133e-1 4.689542152628e-2 3.379975320018e-2 1.915223413937e-3 3.365452627216e-2 4.824047685384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998674153569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798930024070e-1 5.169991447182e-1 4.416620109136e-1 7.613423007778e-1 4.490643714744e-1 5.066935863602e-1 1.741242384060e-1 5.056895978436e-1 4.702633348351e-2 3.352054844347e-2 1.918843931699e-3 3.317704546237e-2 4.756312934706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998657831643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811110579393e-1 5.168889930903e-1 4.464173953146e-1 7.583100165289e-1 4.414703691305e-1 5.040654077986e-1 1.769701871876e-1 5.096615510604e-1 4.765620124902e-2 3.207722891309e-2 2.339874659744e-3 3.442311409695e-2 4.726643467383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986884324931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918609346189e-1 5.855716055023e-1 4.016066282452e-1 5.915295513182e-1 3.845436991758e-1 5.367463095313e-1 2.907104287600e-1 5.220480727990e-1 5.140277087154e-2 5.851020176477e-2 5.744911550850e-2 6.080286479740e-2 5.410214203776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973395497806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938613372647e-1 5.868371697943e-1 3.804460358333e-1 5.763272431907e-1 4.034298958515e-1 5.510467267838e-1 2.846122374145e-1 5.209350173820e-1 4.814109613575e-2 6.081500295945e-2 6.448034243920e-2 5.003514878796e-2 5.242824396919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015366053253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935555938618e-1 5.093055732570e-1 4.643649720775e-1 7.691537145495e-1 4.489467599665e-1 4.782447285957e-1 1.755438505291e-1 5.154307796305e-1 4.648603302313e-2 2.645139261184e-2 4.302648922523e-3 3.431669613835e-2 4.926331009004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995916219493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753529779593e-1 5.197448319239e-1 4.495206968935e-1 7.526551814889e-1 4.444961146997e-1 5.008559158585e-1 1.797040624374e-1 5.069453520506e-1 4.752947369767e-2 3.506017868092e-2 2.611501592040e-3 3.448435774333e-2 4.695557446763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022703910561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991729353882e-1 5.065847412837e-1 4.593357619885e-1 7.636443732145e-1 4.559984500374e-1 4.841183095977e-1 1.773242233882e-1 5.123358338245e-1 4.657319876862e-2 2.709157214795e-2 3.678042130924e-3 3.690611231971e-2 4.994035647113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016148851292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974277169514e-1 5.079046285495e-1 4.418189842404e-1 7.657361702443e-1 4.689702077072e-1 5.105140913156e-1 1.762869028640e-1 4.850169526541e-1 4.856846764699e-2 3.340272895489e-2 3.714468145161e-3 2.955300140912e-2 4.723453060902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997547715101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783437563433e-1 5.178799738610e-1 4.468608633050e-1 7.612580691719e-1 4.396607408354e-1 5.068750153280e-1 1.766316037610e-1 5.058562300645e-1 4.849150321930e-2 3.431137530952e-2 2.193952150435e-3 3.291056833262e-2 4.627406341905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998241330804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795238931337e-1 5.176240502374e-1 4.405740795215e-1 7.626202943000e-1 4.489873395822e-1 5.053249422543e-1 1.724338024805e-1 5.072864574711e-1 4.686002208533e-2 3.468147042374e-2 1.704085279237e-3 3.255897895542e-2 4.806191507930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983744555266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869880179338e-1 5.865798408337e-1 4.048029609080e-1 5.895227271228e-1 3.843773651191e-1 5.320335326510e-1 2.958808986374e-1 5.199374567888e-1 5.165866384928e-2 5.885604895308e-2 5.833701534414e-2 6.057018002626e-2 5.419984709826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013228532894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981248383022e-1 5.069567065505e-1 4.511769745651e-1 7.571050553622e-1 4.684054518947e-1 5.014896632452e-1 1.826549822621e-1 4.850004627186e-1 4.733885309387e-2 3.270136360589e-2 5.171603620980e-3 2.962098909896e-2 4.748158857403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992515340575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774237839407e-1 5.195432154144e-1 4.427288451543e-1 7.534896770866e-1 4.447958142390e-1 5.072252588719e-1 1.782476721622e-1 5.058966661114e-1 4.782965062813e-2 3.303577547726e-2 2.629222382886e-3 3.275148972373e-2 4.691826938258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993098312265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755190017963e-1 5.193240432087e-1 4.493201327048e-1 7.529751336850e-1 4.360902498280e-1 5.028559658871e-1 1.808053495347e-1 5.127160267054e-1 4.791116233017e-2 3.246402968378e-2 2.658727542933e-3 3.351396454175e-2 4.694452481642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016848143872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975128061082e-1 5.076642986549e-1 4.455628291958e-1 7.516905758518e-1 4.821092346822e-1 5.078217152033e-1 1.892147564524e-1 4.739758590820e-1 4.720387570077e-2 3.367601109785e-2 7.249986025242e-3 2.641032370018e-2 4.675587211719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975523203048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884483508206e-1 5.872853137492e-1 3.837484995655e-1 5.640808483818e-1 4.123003011883e-1 5.480156894814e-1 2.986720312332e-1 5.142324670866e-1 4.800032772252e-2 6.159568249935e-2 6.720639465155e-2 5.051545842322e-2 5.142183824468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015201187814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937445157264e-1 5.100133159948e-1 4.642793714686e-1 7.616393225587e-1 4.464096052628e-1 4.807300962006e-1 1.780993754286e-1 5.181620052208e-1 4.669777932830e-2 2.643694919447e-2 4.783496125460e-3 3.539313304298e-2 4.881222226203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997492083738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803473044523e-1 5.179251208895e-1 4.431271926873e-1 7.563733972991e-1 4.448876244897e-1 5.064985504170e-1 1.786067908934e-1 5.036375133862e-1 4.807963771197e-2 3.337360287537e-2 2.781387273534e-3 3.484005706775e-2 4.701390429539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994708740030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776247514433e-1 5.189236075883e-1 4.439856840641e-1 7.593756197728e-1 4.459065366661e-1 5.084762698152e-1 1.736744866276e-1 5.051964868175e-1 4.758913695870e-2 3.238211852305e-2 1.802963489105e-3 3.262330489103e-2 4.714777337308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999685076802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791054166081e-1 5.177118027015e-1 4.480929541420e-1 7.570346927880e-1 4.465445756276e-1 5.013782045591e-1 1.794117488321e-1 5.063538110191e-1 4.679478295327e-2 3.276667030028e-2 2.766797367811e-3 3.375356408498e-2 4.797005581860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999191182133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842599225251e-1 5.150556708847e-1 4.548056557475e-1 7.572495916295e-1 4.445298708877e-1 4.950564617380e-1 1.780170651024e-1 5.052117177387e-1 4.730929989598e-2 3.252517846437e-2 3.551466360974e-3 3.472610282372e-2 4.689317833442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017839581832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985034799155e-1 5.066767953667e-1 4.835716276115e-1 7.518649723072e-1 4.491199674860e-1 4.614350835517e-1 1.886798158032e-1 5.166516388127e-1 4.529407993827e-2 2.480931410168e-2 7.095296888134e-3 3.602993782916e-2 4.810757222009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994292563847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781851538063e-1 5.189547164852e-1 4.395712368008e-1 7.490706872940e-1 4.478473849469e-1 5.059090804740e-1 1.807567949027e-1 5.085431157987e-1 4.619238520409e-2 3.290259798399e-2 2.840283419969e-3 3.441793274281e-2 4.910119398799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993943378260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806709499626e-1 5.175648520849e-1 4.470913743580e-1 7.595831225394e-1 4.411149850032e-1 5.063726876134e-1 1.722657037187e-1 5.074375476080e-1 4.789383093817e-2 3.240117621676e-2 1.997820388466e-3 3.278121377946e-2 4.676811404875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999110140161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783807719911e-1 5.174909223392e-1 4.512082419722e-1 7.565570610551e-1 4.450527051864e-1 5.025345918990e-1 1.793664477374e-1 5.042821843097e-1 4.802199387653e-2 3.231858364563e-2 2.896630621754e-3 3.454559970670e-2 4.645440582029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996593599722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812327616407e-1 5.169703204302e-1 4.451374490631e-1 7.576421128040e-1 4.438402217835e-1 5.036915984341e-1 1.765869605542e-1 5.089854536670e-1 4.705975520023e-2 3.177240529683e-2 2.866858178707e-3 3.333911606016e-2 4.746858660906e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998390033192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214922665492e0 4.006591429839e-1 1.175367366280e0 1.138238694177e0 1.875824201887e0 1.412623264114e-1 7.521671517790e-2 -7.076940239190e-2 5.211269765686e-3 1.678153644385e-2 1.254912038622e-2 9.573126802502e-3 3.553269777511e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995404704000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219001836860e0 3.981646551941e-1 1.695664963841e0 1.132215714513e0 1.358791256702e0 -1.568257727091e-2 7.264011172461e-2 8.745589786869e-2 3.958496979428e-3 1.117633147313e-2 1.256834234095e-2 1.470939611678e-2 4.740277657232e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986048905977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206303149975e0 4.059327372298e-1 1.701061986044e0 1.128259226562e0 1.344515476890e0 -1.432495582162e-2 7.394606658423e-2 9.314702036799e-2 3.813244370782e-3 1.129738336103e-2 1.268574923727e-2 1.492664134551e-2 4.485179831723e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983380126495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191071226713e0 4.136119324946e-1 1.153066205940e0 1.142147310869e0 1.864859762615e0 1.524038025447e-1 8.100823269040e-2 -6.365958394988e-2 5.324140584346e-3 1.739627129687e-2 1.267451869955e-2 9.920753882786e-3 3.555552113667e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994225523412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223173854578e0 3.963087479502e-1 1.690531137876e0 1.139582637913e0 1.349074329870e0 -1.334971483761e-2 7.410718269100e-2 8.774202585346e-2 3.976757044822e-3 1.109432585347e-2 1.260146183560e-2 1.466397828963e-2 4.718798494073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988643927414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208408455318e0 4.038100156520e-1 1.695798626153e0 1.125962229602e0 1.348700737969e0 -1.242511099358e-2 7.642067650467e-2 9.414143454714e-2 4.157673517018e-3 1.121896840522e-2 1.284335694139e-2 1.481532721877e-2 4.791536578578e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996033084382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228629788952e0 3.937152932815e-1 1.172141637837e0 1.140422591524e0 1.869872058106e0 1.389514984482e-1 7.393202219380e-2 -6.845601092743e-2 4.977273571859e-3 1.647887327277e-2 1.256766710516e-2 9.128437512238e-3 3.671953504221e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993354554678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217700231070e0 4.010707393639e-1 1.659408940261e0 1.126656945629e0 1.392405094516e0 -5.249376454302e-3 7.588748767298e-2 7.748678827510e-2 3.750066142035e-3 1.148347289888e-2 1.247777010648e-2 1.548081064984e-2 4.795584546270e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950995941819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159203527436e0 4.315822661594e-1 1.125672671461e0 1.111554019924e0 1.840055280545e0 1.885581733512e-1 8.807108690605e-2 -4.523210406769e-2 5.336728256443e-3 1.744992529952e-2 1.497742899909e-2 9.589422718977e-3 4.177514829646e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978951285237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194847296350e0 4.130104301467e-1 1.658807638179e0 1.123651322440e0 1.366355700473e0 -3.458810511621e-4 8.291991970317e-2 9.048840117114e-2 4.039262300929e-3 1.166660285096e-2 1.269642928961e-2 1.578318048012e-2 5.030982903145e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979075298713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202092691252e0 4.091457187764e-1 1.678245007667e0 1.116465999557e0 1.368810262289e0 -6.751556384042e-3 7.765042420682e-2 8.606745709446e-2 3.719758769509e-3 1.147577345248e-2 1.251854582901e-2 1.519608752961e-2 4.439128674749e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975480714277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189726289343e0 4.149014176088e-1 1.701894606294e0 1.115277654460e0 1.328402956025e0 -9.255432469084e-3 8.027605137808e-2 1.054520693744e-1 4.137587453567e-3 1.135177520927e-2 1.326250869969e-2 1.517096098427e-2 4.882269915723e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969522172053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186854122171e0 4.175703351627e-1 1.677750544869e0 1.114255499288e0 1.344415490613e0 -3.967321577533e-3 8.052968121688e-2 1.034216003892e-1 4.069430643565e-3 1.158933116487e-2 1.311307568741e-2 1.521016088092e-2 4.710221545520e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973137335493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189061723905e0 4.157083363927e-1 1.685562119234e0 1.111234433286e0 1.345000231212e0 -4.893528302730e-3 7.878044852439e-2 1.039836937481e-1 4.064467915946e-3 1.134835508036e-2 1.353632583343e-2 1.500413696001e-2 4.746591703893e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006936714805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.243173966471e0 3.855758194972e-1 1.697667364538e0 1.149555610868e0 1.359432566313e0 -2.007084440043e-2 6.830953742907e-2 7.738676358781e-2 3.886672763904e-3 1.088539304873e-2 1.204965963765e-2 1.436121572964e-2 4.722989322202e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981520256626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205590101413e0 4.059680263715e-1 1.161730923906e0 1.127246402972e0 1.854960216840e0 1.558601191118e-1 7.912145804583e-2 -5.755863079083e-2 5.246499450003e-3 1.674903544610e-2 1.336143214597e-2 9.222974042344e-3 4.021697673091e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984878861657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208593634573e0 4.042738767123e-1 1.169110556002e0 1.131587512749e0 1.855550361121e0 1.536761480827e-1 7.519663536263e-2 -6.136568530710e-2 5.243742126157e-3 1.647052888219e-2 1.334244232483e-2 9.222631614606e-3 3.976477412751e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970386377849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184545088730e0 4.178190183722e-1 1.674275176217e0 1.121720716529e0 1.339933122328e0 -7.933590826807e-4 7.948756724796e-2 1.044685952838e-1 4.171850947341e-3 1.153634746638e-2 1.343979793429e-2 1.502117388234e-2 4.761281994228e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.749276493720e-2" y3="-2.014909097687e-2" z3="5.167562487956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186642520601e0" y3="6.842832283371e-1" z3="-4.253014195419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.156896028959e0" y3="2.124923299723e0" z3="-3.006397040533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.511924717089e-2" y3="2.882768138758e0" z3="6.299564080641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523329278874e0" y3="-6.804874111762e-3" z3="9.283952070008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275374479991e0" y3="6.805400945307e-1" z3="-1.996506270717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283427598679e0" y3="2.184696918042e0" z3="-1.224926455941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517340947734e0" y3="2.866229248987e0" z3="2.062627958752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957507964502e0" y3="1.539458286339e-2" z3="7.054695249475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716929435744e0" y3="7.201745791412e-1" z3="5.204786413687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692440106790e0" y3="2.142411720288e0" z3="7.553846434025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907818906605e0" y3="2.890735231276e0" z3="-1.443569725244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382066324567e0" y3="-1.500462572286e-2" z3="-1.713724274722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185876039657e0" y3="6.893123326157e-1" z3="-7.887585998769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208628882848e0" y3="2.142561786790e0" z3="-3.095427759329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401699470893e0" y3="2.880661002783e0" z3="5.146965752464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881155111754e0" y3="-1.742304708851e-2" z3="1.121593711386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647677368057e0" y3="6.851219969794e-1" z3="-2.148362148938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655635850823e0" y3="2.191547989475e0" z3="-8.514188786590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866146219323e0" y3="2.859093751130e0" z3="3.449265275071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230200177372e1" y3="-1.029324167210e-2" z3="1.970938125667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106667378511e1" y3="7.021243515017e-1" z3="2.032686398625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106410516037e1" y3="2.142811085736e0" z3="3.252653161778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227254398849e1" y3="2.866562195777e0" z3="3.575529165808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471716793378e1" y3="1.334446040485e-2" z3="-2.418752492613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351474762687e1" y3="6.955669400802e-1" z3="9.316807723266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347463668870e1" y3="2.153192329930e0" z3="-6.894838531039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475095090531e1" y3="2.900620717855e0" z3="-9.095712420565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724154841220e1" y3="-2.692626508430e-2" z3="-2.809134944491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594209529872e1" y3="7.392212045312e-1" z3="-3.389391252852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599560916688e1" y3="2.162352010204e0" z3="-5.572518927140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719394059216e1" y3="2.828162264731e0" z3="2.292194800201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969617031369e1" y3="1.573690701942e-2" z3="5.309330161795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846801471565e1" y3="7.300952118205e-1" z3="-6.096274296509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548194899e1" y3="2.106341677839e0" z3="-5.909071732986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965554931442e1" y3="2.860180341197e0" z3="-2.326438646194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472898272402e-2" y3="4.241368658242e0" z3="2.918738541405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234313252497e0" y3="4.951712995739e0" z3="3.129703064311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232890824375e0" y3="6.380129668025e0" z3="4.337182363672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.455474866431e-3" y3="7.091346645462e0" z3="4.467525530631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495182060687e0" y3="4.275506592602e0" z3="3.746795178877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251830866251e0" y3="4.976536341838e0" z3="4.084150282525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235847334240e0" y3="6.373878315278e0" z3="4.404769337727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469899343400e0" y3="7.106198987908e0" z3="3.431025112539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937555442842e0" y3="4.290491908089e0" z3="2.433627993074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718625988559e0" y3="4.981299763582e0" z3="3.957915222628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726869565799e0" y3="6.402447456048e0" z3="3.162922224240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922972541387e0" y3="7.071976245830e0" z3="7.509003515607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388141685870e0" y3="4.249144134844e0" z3="2.530176874717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151034903955e0" y3="4.968678676277e0" z3="2.537228458726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162528910969e0" y3="6.389582972867e0" z3="1.677815925143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386411309996e0" y3="7.059726311988e0" z3="6.993418412831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845682582240e0" y3="4.263950990895e0" z3="4.979420852640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614967506391e0" y3="4.965445158542e0" z3="4.022136751909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609674446584e0" y3="6.369672122846e0" z3="2.715714658297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849951080906e0" y3="7.055881883349e0" z3="2.158291211843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229309235453e1" y3="4.260825615576e0" z3="4.917838549428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107224949273e1" y3="4.976742253590e0" z3="5.636488873983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105771610299e1" y3="6.394551912055e0" z3="4.256248839107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230358563943e1" y3="7.117999260079e0" z3="3.551278066324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475604623542e1" y3="4.306093354658e0" z3="2.846830302441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353983221432e1" y3="4.987133074369e0" z3="4.440936329238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353985657007e1" y3="6.399175306142e0" z3="4.565814381744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477013172016e1" y3="7.098561739676e0" z3="3.484467872001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721980226035e1" y3="4.262779259963e0" z3="1.133293305878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598574295096e1" y3="4.988168094553e0" z3="2.205672966589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597605928251e1" y3="6.388043342099e0" z3="2.271835688120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718378965923e1" y3="7.120459546101e0" z3="-1.014940757575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967551009274e1" y3="4.263268472207e0" z3="1.515236214538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843512333740e1" y3="4.932431955649e0" z3="1.588639282520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847874525795e1" y3="6.371032551600e0" z3="-5.266958909554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968515270653e1" y3="7.100634517330e0" z3="2.882758843131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.362064019310e-2" y3="8.488411310726e0" z3="2.987324500868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231751448027e0" y3="9.217686508391e0" z3="2.932542645504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231815530712e0" y3="1.065286318765e1" z3="2.266678503310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.980676697046e-2" y3="1.137841290231e1" z3="8.584527166837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444321947304e0" y3="8.473190645986e0" z3="1.750776236090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198593720321e0" y3="9.172471646009e0" z3="-3.891478515209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225771740609e0" y3="1.065299493067e1" z3="-1.705561838798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488326338217e0" y3="1.136069866546e1" z3="8.355874165911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894254958391e0" y3="8.470369306371e0" z3="-3.420623962352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633704491170e0" y3="9.220034867842e0" z3="-2.062978057167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686122249262e0" y3="1.065815425369e1" z3="6.849646020824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912828454231e0" y3="1.134210216044e1" z3="2.152431814740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411294870317e0" y3="8.486815692145e0" z3="-2.351495526387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149301518883e0" y3="9.250104776586e0" z3="-3.551019302337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149955722475e0" y3="1.065333156677e1" z3="8.147578489821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363417007569e0" y3="1.131904158186e1" z3="2.486372059631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836404300044e0" y3="8.465504496961e0" z3="-1.767238811435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621880248174e0" y3="9.227336604131e0" z3="5.226832117854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612841841093e0" y3="1.059628461610e1" z3="1.824534451980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857048505992e0" y3="1.131552602622e1" z3="2.247355586045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232088573032e1" y3="8.458827210597e0" z3="2.771700578592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110956212173e1" y3="9.210154007392e0" z3="-2.872907524125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108211279537e1" y3="1.064716582331e1" z3="2.835913920415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228514719197e1" y3="1.134631440928e1" z3="1.018495930712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479461516261e1" y3="8.499053954071e0" z3="1.168498339094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356090767506e1" y3="9.140010933186e0" z3="-2.344111008425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353937627073e1" y3="1.069120996112e1" z3="-2.423197423123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477384007542e1" y3="1.138016047721e1" z3="4.248429903702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721542274574e1" y3="8.553278915636e0" z3="1.472551043019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598455461722e1" y3="9.236558741195e0" z3="9.960546900778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598746970411e1" y3="1.066594151731e1" z3="4.475049992790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722621784249e1" y3="1.133631203407e1" z3="1.142864008993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966165289252e1" y3="8.506760784313e0" z3="2.950655940406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842741824075e1" y3="9.226059365030e0" z3="2.396948690134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843111780135e1" y3="1.065017051380e1" z3="2.494402572490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967014754538e1" y3="1.136320024745e1" z3="2.620623878704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.210689298041e-3" y3="1.275717261799e1" z3="2.932755476742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206785021455e0" y3="1.349974851741e1" z3="1.489240865221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222865340440e0" y3="1.490345650360e1" z3="3.825749036839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.010466023705e-2" y3="1.562582756606e1" z3="-3.434406145077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492819474088e0" y3="1.275496721512e1" z3="1.492775515140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262960223297e0" y3="1.344406845142e1" z3="-2.284760331142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284332676095e0" y3="1.491454958261e1" z3="-3.460903429479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495263364836e0" y3="1.562558459218e1" z3="6.352888461210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913302449447e0" y3="1.275620706597e1" z3="3.620082590393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691757561564e0" y3="1.346755732998e1" z3="2.774925180102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685909852519e0" y3="1.490452566786e1" z3="2.511766904579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918879108305e0" y3="1.560291417903e1" z3="3.224324174879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375017701916e0" y3="1.274208593928e1" z3="3.853733861055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151333509171e0" y3="1.345849920663e1" z3="4.082970907253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155788177555e0" y3="1.487547028867e1" z3="3.538900240075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378807270085e0" y3="1.554957657330e1" z3="2.049842590032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847920687119e0" y3="1.272810494539e1" z3="3.021845835924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600586684127e0" y3="1.344691135526e1" z3="3.298326750070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584310211367e0" y3="1.484723079826e1" z3="1.977179922606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807677835043e0" y3="1.556885371553e1" z3="-1.856557904538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229461790989e1" y3="1.274023043721e1" z3="3.077635825514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106548850521e1" y3="1.341971190470e1" z3="2.762759403773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109217366111e1" y3="1.482485012027e1" z3="-9.727754013495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233326729000e1" y3="1.556304575551e1" z3="3.397477112713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473151549737e1" y3="1.277681050713e1" z3="1.986108847654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352804206341e1" y3="1.346689543850e1" z3="2.896260259453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352068506380e1" y3="1.489935257539e1" z3="2.216444340532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476933864049e1" y3="1.562852224127e1" z3="2.800227384014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725241872836e1" y3="1.277573922359e1" z3="-8.669920575478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596311094126e1" y3="1.352102676897e1" z3="-2.759883161744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599346711923e1" y3="1.493925290673e1" z3="2.918187441334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721661359486e1" y3="1.562187506666e1" z3="3.289824233610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968115389365e1" y3="1.278652178236e1" z3="2.537272276872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847666428344e1" y3="1.350724771942e1" z3="2.091928265615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845975041433e1" y3="1.490364245455e1" z3="2.665971034185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969007199426e1" y3="1.561274914441e1" z3="2.051715700779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.291150810772e-3" y3="1.709581742187e1" z3="-1.608162855371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229625745863e0" y3="1.776521999825e1" z3="2.249972303985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212615429426e0" y3="1.917356594271e1" z3="2.803870030712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.575602118215e-2" y3="1.986794475500e1" z3="2.116559604235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481719330484e0" y3="1.702900860263e1" z3="1.730753952078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273517908037e0" y3="1.777037232682e1" z3="1.033899943016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269475664676e0" y3="1.915091933463e1" z3="2.107935541101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510692839589e0" y3="1.986098688269e1" z3="2.284050371859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907988437196e0" y3="1.700280012016e1" z3="2.647890046752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710461805318e0" y3="1.772912255288e1" z3="2.918816084575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724350345939e0" y3="1.915376208458e1" z3="2.580041790194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952256516160e0" y3="1.987210944554e1" z3="1.906521270988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400254397863e0" y3="1.697363738129e1" z3="-1.491931856126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124340179541e0" y3="1.772820315584e1" z3="-6.633021837276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169284271287e0" y3="1.917078345489e1" z3="1.386443702371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388770118386e0" y3="1.985021609557e1" z3="1.016594742804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847836979233e0" y3="1.702703000203e1" z3="-1.372123761680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640829798266e0" y3="1.772889458092e1" z3="3.552158645924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631423327932e0" y3="1.912684225433e1" z3="9.358804257642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859452535081e0" y3="1.983234551802e1" z3="1.369007941262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230115499711e1" y3="1.698414278344e1" z3="-2.896303743832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105767817092e1" y3="1.771816337669e1" z3="-4.364086149475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108130411205e1" y3="1.912071012420e1" z3="9.028830185085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231239067843e1" y3="1.984714470921e1" z3="1.111400181685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478783589856e1" y3="1.702428159743e1" z3="1.973649501090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358223059831e1" y3="1.773896217412e1" z3="-1.981628109425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354248495679e1" y3="1.917556571607e1" z3="3.441036672676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475354472794e1" y3="1.987363872616e1" z3="4.216475272344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722259033661e1" y3="1.703650671224e1" z3="3.723907079190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599571041194e1" y3="1.773784397068e1" z3="2.882540821152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600147295593e1" y3="1.915516345922e1" z3="1.232563916865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721530142328e1" y3="1.983267314353e1" z3="8.896303217794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968642316154e1" y3="1.704756218343e1" z3="2.726604923778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845293823216e1" y3="1.774871348334e1" z3="3.577073524401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844653452014e1" y3="1.915772328617e1" z3="2.669637568416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967473017204e1" y3="1.987679502349e1" z3="2.245860873493e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.107428843422e-1" y3="1.648855812208e1" z3="-1.500077726086e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672190101555e0" y3="1.730538810142e1" z3="-1.367324775702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302914374035e1" y3="1.734217461628e1" z3="-1.500880493661e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399171540552e0" y3="1.409610013407e1" z3="-1.535526227658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043055371214e1" y3="1.508812971329e1" z3="-1.400704786589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658463547224e1" y3="1.321162269391e1" z3="-1.311860859503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.187963246629e0" y3="9.840010586841e0" z3="-1.370968937497e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883269154442e0" y3="8.910596894068e0" z3="-1.554742098218e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354563268961e1" y3="9.916699646393e0" z3="-1.456048329191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110369436881e0" y3="8.786250789354e0" z3="-1.520952634252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042841407983e1" y3="8.775400054717e0" z3="-1.492863844295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787036192727e1" y3="6.739582767973e0" z3="-1.324266505268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.802842401557e0" y3="2.583230824975e0" z3="-1.514028445362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490905862020e0" y3="2.625707862936e0" z3="-1.463923481612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400363382226e1" y3="2.634879420984e0" z3="-1.345200293792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305824814859e0" y3="1.473186869912e0" z3="-1.411459662041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.747521869301e0" y3="1.510461301956e0" z3="-1.394606945458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660151633248e1" y3="2.816336143479e-1" z3="-1.549922999494e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0175,-.0201,.0517;-1.1866,.6843,-.0425;-1.1569,2.1249,-.3006;.0351,2.8828,.063;2.5233,-.0068,.0928;1.2754,.6805,-.1997;1.2834,2.1847,-.1225;2.5173,2.8662,.2063;4.9575,.0154,.0705;3.7169,.7202,.052;3.6924,2.1424,.0755;4.9078,2.8907,-.1444;7.3821,-.015,-.0171;6.1859,.6893,-.0789;6.2086,2.1426,-.3095;7.4017,2.8807,.0515;9.8812,-.0174,.1122;8.6477,.6851,-.2148;8.6556,2.1915,-.0851;9.8661,2.8591,.3449;12.302,-.0103,.1971;11.0667,.7021,.2033;11.0641,2.1428,.3253;12.2725,2.8666,.3576;14.7172,.0133,-.0242;13.5147,.6956,.0932;13.4746,2.1532,-.0689;14.751,2.9006,-.091;17.2415,-.0269,-.2809;15.9421,.7392,-.3389;15.9956,2.1624,-.0557;17.1939,2.8282,.0229;19.6962,.0157,.0531;18.468,.7301,-.061;18.4255,2.1063,-.0591;19.6555,2.8602,-.2326;.0147,4.2414,.2919;-1.2343,4.9517,.313;-1.2329,6.3801,.4337;-.0075,7.0913,.4468;2.4952,4.2755,.3747;1.2518,4.9765,.4084;1.2358,6.3739,.4405;2.4699,7.1062,.3431;4.9376,4.2905,.2434;3.7186,4.9813,.3958;3.7269,6.4024,.3163;4.923,7.072,.0751;7.3881,4.2491,.253;6.151,4.9687,.2537;6.1625,6.3896,.1678;7.3864,7.0597,.0699;9.8457,4.264,.4979;8.615,4.9654,.4022;8.6097,6.3697,.2716;9.85,7.0559,.2158;12.2931,4.2608,.4918;11.0722,4.9767,.5636;11.0577,6.3946,.4256;12.3036,7.118,.3551;14.756,4.3061,.2847;13.5398,4.9871,.4441;13.5399,6.3992,.4566;14.7701,7.0986,.3484;17.2198,4.2628,.1133;15.9857,4.9882,.2206;15.9761,6.388,.2272;17.1838,7.1205,-.1015;19.6755,4.2633,.1515;18.4351,4.9324,.1589;18.4787,6.371,-.0527;19.6852,7.1006,.2883;-.0336,8.4884,.2987;-1.2318,9.2177,.2933;-1.2318,10.6529,.2267;-.0198,11.3784,.0858;2.4443,8.4732,.1751;1.1986,9.1725,-.0389;1.2258,10.653,-.1706;2.4883,11.3607,.0836;4.8943,8.4704,-.3421;3.6337,9.22,-.2063;3.6861,10.6582,.0685;4.9128,11.3421,.2152;7.4113,8.4868,-.2351;6.1493,9.2501,-.3551;6.15,10.6533,.0815;7.3634,11.319,.2486;9.8364,8.4655,-.1767;8.6219,9.2273,.0523;8.6128,10.5963,.1825;9.857,11.3155,.2247;12.3209,8.4588,.0277;11.1096,9.2102,-.2873;11.0821,10.6472,.0284;12.2851,11.3463,.1018;14.7946,8.4991,.1168;13.5609,9.14,-.2344;13.5394,10.6912,-.2423;14.7738,11.3802,.0425;17.2154,8.5533,.1473;15.9846,9.2366,.0996;15.9875,10.6659,.0448;17.2262,11.3363,.1143;19.6617,8.5068,.2951;18.4274,9.2261,.2397;18.4311,10.6502,.2494;19.6701,11.3632,.2621;-.0052,12.7572,.0293;-1.2068,13.4997,.1489;-1.2229,14.9035,.0383;-.0101,15.6258,-.3434;2.4928,12.755,.1493;1.263,13.4441,-.2285;1.2843,14.9145,-.3461;2.4953,15.6256,.0635;4.9133,12.7562,.362;3.6918,13.4676,.2775;3.6859,14.9045,.2512;4.9189,15.6029,.3224;7.375,12.7421,.3854;6.1513,13.4585,.4083;6.1558,14.8755,.3539;7.3788,15.5496,.205;9.8479,12.7281,.3022;8.6006,13.4469,.3298;8.5843,14.8472,.1977;9.8077,15.5689,-.1857;12.2946,12.7402,.3078;11.0655,13.4197,.2763;11.0922,14.8249,-.0973;12.3333,15.563,.034;14.7315,12.7768,.1986;13.528,13.4669,.2896;13.5207,14.8994,.2216;14.7693,15.6285,.28;17.2524,12.7757,-.0867;15.9631,13.521,-.0276;15.9935,14.9393,.2918;17.2166,15.6219,.329;19.6812,12.7865,.2537;18.4767,13.5072,.2092;18.4598,14.9036,.2666;19.6901,15.6127,.2052;.0063,17.0958,-.1608;-1.2296,17.7652,.225;-1.2126,19.1736,.2804;.0258,19.8679,.2117;2.4817,17.029,.1731;1.2735,17.7704,.1034;1.2695,19.1509,.2108;2.5107,19.861,.2284;4.908,17.0028,.2648;3.7105,17.7291,.2919;3.7244,19.1538,.258;4.9523,19.8721,.1907;7.4003,16.9736,-.1492;6.1243,17.7282,-.0663;6.1693,19.1708,.1386;7.3888,19.8502,.1017;9.8478,17.027,-.0137;8.6408,17.7289,.0355;8.6314,19.1268,.0936;9.8595,19.8323,.1369;12.3012,16.9841,-.2896;11.0577,17.7182,-.0436;11.0813,19.1207,.0903;12.3124,19.8471,.1111;14.7878,17.0243,.1974;13.5822,17.739,-.1982;13.5425,19.1756,.0344;14.7535,19.8736,.0422;17.2226,17.0365,.3724;15.9957,17.7378,.2883;16.0015,19.1552,.1233;17.2153,19.8327,.089;19.6864,17.0476,.2727;18.4529,17.7487,.3577;18.4465,19.1577,.267;19.6747,19.8768,.2246;-.1107,16.4886,-1.5001;6.6722,17.3054,-1.3673;13.0291,17.3422,-1.5009;1.3992,14.0961,-1.5355;10.4306,15.0881,-1.4007;16.5846,13.2116,-1.3119;1.188,9.84,-1.371;6.8833,8.9106,-1.5547;13.5456,9.9167,-1.456;4.1104,8.7863,-1.521;10.4284,8.7754,-1.4929;17.8704,6.7396,-1.3243;-1.8028,2.5832,-1.514;5.4909,2.6257,-1.4639;14.0036,2.6349,-1.3452;1.3058,1.4732,-1.4115;8.7475,1.5105,-1.3946;16.6015,.2816,-1.5499;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="125">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.749276493720e-2" y3="-2.014909097687e-2" z3="5.167562487956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186642520601e0" y3="6.842832283371e-1" z3="-4.253014195419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.156896028959e0" y3="2.124923299723e0" z3="-3.006397040533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.511924717089e-2" y3="2.882768138758e0" z3="6.299564080641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.523329278874e0" y3="-6.804874111762e-3" z3="9.283952070008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275374479991e0" y3="6.805400945307e-1" z3="-1.996506270717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283427598679e0" y3="2.184696918042e0" z3="-1.224926455941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517340947734e0" y3="2.866229248987e0" z3="2.062627958752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957507964502e0" y3="1.539458286339e-2" z3="7.054695249475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716929435744e0" y3="7.201745791412e-1" z3="5.204786413687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692440106790e0" y3="2.142411720288e0" z3="7.553846434025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907818906605e0" y3="2.890735231276e0" z3="-1.443569725244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382066324567e0" y3="-1.500462572286e-2" z3="-1.713724274722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185876039657e0" y3="6.893123326157e-1" z3="-7.887585998769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208628882848e0" y3="2.142561786790e0" z3="-3.095427759329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401699470893e0" y3="2.880661002783e0" z3="5.146965752464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881155111754e0" y3="-1.742304708851e-2" z3="1.121593711386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647677368057e0" y3="6.851219969794e-1" z3="-2.148362148938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.655635850823e0" y3="2.191547989475e0" z3="-8.514188786590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866146219323e0" y3="2.859093751130e0" z3="3.449265275071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230200177372e1" y3="-1.029324167210e-2" z3="1.970938125667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106667378511e1" y3="7.021243515017e-1" z3="2.032686398625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106410516037e1" y3="2.142811085736e0" z3="3.252653161778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227254398849e1" y3="2.866562195777e0" z3="3.575529165808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471716793378e1" y3="1.334446040485e-2" z3="-2.418752492613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351474762687e1" y3="6.955669400802e-1" z3="9.316807723266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347463668870e1" y3="2.153192329930e0" z3="-6.894838531039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475095090531e1" y3="2.900620717855e0" z3="-9.095712420565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724154841220e1" y3="-2.692626508430e-2" z3="-2.809134944491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594209529872e1" y3="7.392212045312e-1" z3="-3.389391252852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599560916688e1" y3="2.162352010204e0" z3="-5.572518927140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719394059216e1" y3="2.828162264731e0" z3="2.292194800201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969617031369e1" y3="1.573690701942e-2" z3="5.309330161795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846801471565e1" y3="7.300952118205e-1" z3="-6.096274296509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548194899e1" y3="2.106341677839e0" z3="-5.909071732986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965554931442e1" y3="2.860180341197e0" z3="-2.326438646194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472898272402e-2" y3="4.241368658242e0" z3="2.918738541405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234313252497e0" y3="4.951712995739e0" z3="3.129703064311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232890824375e0" y3="6.380129668025e0" z3="4.337182363672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.455474866431e-3" y3="7.091346645462e0" z3="4.467525530631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495182060687e0" y3="4.275506592602e0" z3="3.746795178877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251830866251e0" y3="4.976536341838e0" z3="4.084150282525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.235847334240e0" y3="6.373878315278e0" z3="4.404769337727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.469899343400e0" y3="7.106198987908e0" z3="3.431025112539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937555442842e0" y3="4.290491908089e0" z3="2.433627993074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718625988559e0" y3="4.981299763582e0" z3="3.957915222628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.726869565799e0" y3="6.402447456048e0" z3="3.162922224240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922972541387e0" y3="7.071976245830e0" z3="7.509003515607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388141685870e0" y3="4.249144134844e0" z3="2.530176874717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151034903955e0" y3="4.968678676277e0" z3="2.537228458726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162528910969e0" y3="6.389582972867e0" z3="1.677815925143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386411309996e0" y3="7.059726311988e0" z3="6.993418412831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845682582240e0" y3="4.263950990895e0" z3="4.979420852640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614967506391e0" y3="4.965445158542e0" z3="4.022136751909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609674446584e0" y3="6.369672122846e0" z3="2.715714658297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849951080906e0" y3="7.055881883349e0" z3="2.158291211843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229309235453e1" y3="4.260825615576e0" z3="4.917838549428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107224949273e1" y3="4.976742253590e0" z3="5.636488873983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105771610299e1" y3="6.394551912055e0" z3="4.256248839107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230358563943e1" y3="7.117999260079e0" z3="3.551278066324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475604623542e1" y3="4.306093354658e0" z3="2.846830302441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353983221432e1" y3="4.987133074369e0" z3="4.440936329238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353985657007e1" y3="6.399175306142e0" z3="4.565814381744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477013172016e1" y3="7.098561739676e0" z3="3.484467872001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721980226035e1" y3="4.262779259963e0" z3="1.133293305878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598574295096e1" y3="4.988168094553e0" z3="2.205672966589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597605928251e1" y3="6.388043342099e0" z3="2.271835688120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718378965923e1" y3="7.120459546101e0" z3="-1.014940757575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967551009274e1" y3="4.263268472207e0" z3="1.515236214538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843512333740e1" y3="4.932431955649e0" z3="1.588639282520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847874525795e1" y3="6.371032551600e0" z3="-5.266958909554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968515270653e1" y3="7.100634517330e0" z3="2.882758843131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.362064019310e-2" y3="8.488411310726e0" z3="2.987324500868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231751448027e0" y3="9.217686508391e0" z3="2.932542645504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231815530712e0" y3="1.065286318765e1" z3="2.266678503310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.980676697046e-2" y3="1.137841290231e1" z3="8.584527166837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.444321947304e0" y3="8.473190645986e0" z3="1.750776236090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198593720321e0" y3="9.172471646009e0" z3="-3.891478515209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.225771740609e0" y3="1.065299493067e1" z3="-1.705561838798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488326338217e0" y3="1.136069866546e1" z3="8.355874165911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894254958391e0" y3="8.470369306371e0" z3="-3.420623962352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633704491170e0" y3="9.220034867842e0" z3="-2.062978057167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686122249262e0" y3="1.065815425369e1" z3="6.849646020824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912828454231e0" y3="1.134210216044e1" z3="2.152431814740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411294870317e0" y3="8.486815692145e0" z3="-2.351495526387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149301518883e0" y3="9.250104776586e0" z3="-3.551019302337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149955722475e0" y3="1.065333156677e1" z3="8.147578489821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363417007569e0" y3="1.131904158186e1" z3="2.486372059631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836404300044e0" y3="8.465504496961e0" z3="-1.767238811435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621880248174e0" y3="9.227336604131e0" z3="5.226832117854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612841841093e0" y3="1.059628461610e1" z3="1.824534451980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857048505992e0" y3="1.131552602622e1" z3="2.247355586045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232088573032e1" y3="8.458827210597e0" z3="2.771700578592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110956212173e1" y3="9.210154007392e0" z3="-2.872907524125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108211279537e1" y3="1.064716582331e1" z3="2.835913920415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228514719197e1" y3="1.134631440928e1" z3="1.018495930712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479461516261e1" y3="8.499053954071e0" z3="1.168498339094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356090767506e1" y3="9.140010933186e0" z3="-2.344111008425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353937627073e1" y3="1.069120996112e1" z3="-2.423197423123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477384007542e1" y3="1.138016047721e1" z3="4.248429903702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721542274574e1" y3="8.553278915636e0" z3="1.472551043019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598455461722e1" y3="9.236558741195e0" z3="9.960546900778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598746970411e1" y3="1.066594151731e1" z3="4.475049992790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722621784249e1" y3="1.133631203407e1" z3="1.142864008993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966165289252e1" y3="8.506760784313e0" z3="2.950655940406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842741824075e1" y3="9.226059365030e0" z3="2.396948690134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843111780135e1" y3="1.065017051380e1" z3="2.494402572490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967014754538e1" y3="1.136320024745e1" z3="2.620623878704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.210689298041e-3" y3="1.275717261799e1" z3="2.932755476742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206785021455e0" y3="1.349974851741e1" z3="1.489240865221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222865340440e0" y3="1.490345650360e1" z3="3.825749036839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.010466023705e-2" y3="1.562582756606e1" z3="-3.434406145077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492819474088e0" y3="1.275496721512e1" z3="1.492775515140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262960223297e0" y3="1.344406845142e1" z3="-2.284760331142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284332676095e0" y3="1.491454958261e1" z3="-3.460903429479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495263364836e0" y3="1.562558459218e1" z3="6.352888461210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913302449447e0" y3="1.275620706597e1" z3="3.620082590393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691757561564e0" y3="1.346755732998e1" z3="2.774925180102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685909852519e0" y3="1.490452566786e1" z3="2.511766904579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.918879108305e0" y3="1.560291417903e1" z3="3.224324174879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.375017701916e0" y3="1.274208593928e1" z3="3.853733861055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151333509171e0" y3="1.345849920663e1" z3="4.082970907253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155788177555e0" y3="1.487547028867e1" z3="3.538900240075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378807270085e0" y3="1.554957657330e1" z3="2.049842590032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847920687119e0" y3="1.272810494539e1" z3="3.021845835924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600586684127e0" y3="1.344691135526e1" z3="3.298326750070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584310211367e0" y3="1.484723079826e1" z3="1.977179922606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807677835043e0" y3="1.556885371553e1" z3="-1.856557904538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229461790989e1" y3="1.274023043721e1" z3="3.077635825514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106548850521e1" y3="1.341971190470e1" z3="2.762759403773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109217366111e1" y3="1.482485012027e1" z3="-9.727754013495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233326729000e1" y3="1.556304575551e1" z3="3.397477112713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473151549737e1" y3="1.277681050713e1" z3="1.986108847654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352804206341e1" y3="1.346689543850e1" z3="2.896260259453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352068506380e1" y3="1.489935257539e1" z3="2.216444340532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476933864049e1" y3="1.562852224127e1" z3="2.800227384014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725241872836e1" y3="1.277573922359e1" z3="-8.669920575478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596311094126e1" y3="1.352102676897e1" z3="-2.759883161744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599346711923e1" y3="1.493925290673e1" z3="2.918187441334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721661359486e1" y3="1.562187506666e1" z3="3.289824233610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968115389365e1" y3="1.278652178236e1" z3="2.537272276872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847666428344e1" y3="1.350724771942e1" z3="2.091928265615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845975041433e1" y3="1.490364245455e1" z3="2.665971034185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969007199426e1" y3="1.561274914441e1" z3="2.051715700779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.291150810772e-3" y3="1.709581742187e1" z3="-1.608162855371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229625745863e0" y3="1.776521999825e1" z3="2.249972303985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.212615429426e0" y3="1.917356594271e1" z3="2.803870030712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.575602118215e-2" y3="1.986794475500e1" z3="2.116559604235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.481719330484e0" y3="1.702900860263e1" z3="1.730753952078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273517908037e0" y3="1.777037232682e1" z3="1.033899943016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269475664676e0" y3="1.915091933463e1" z3="2.107935541101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.510692839589e0" y3="1.986098688269e1" z3="2.284050371859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907988437196e0" y3="1.700280012016e1" z3="2.647890046752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710461805318e0" y3="1.772912255288e1" z3="2.918816084575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724350345939e0" y3="1.915376208458e1" z3="2.580041790194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952256516160e0" y3="1.987210944554e1" z3="1.906521270988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400254397863e0" y3="1.697363738129e1" z3="-1.491931856126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124340179541e0" y3="1.772820315584e1" z3="-6.633021837276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.169284271287e0" y3="1.917078345489e1" z3="1.386443702371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388770118386e0" y3="1.985021609557e1" z3="1.016594742804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847836979233e0" y3="1.702703000203e1" z3="-1.372123761680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640829798266e0" y3="1.772889458092e1" z3="3.552158645924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631423327932e0" y3="1.912684225433e1" z3="9.358804257642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859452535081e0" y3="1.983234551802e1" z3="1.369007941262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230115499711e1" y3="1.698414278344e1" z3="-2.896303743832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105767817092e1" y3="1.771816337669e1" z3="-4.364086149475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108130411205e1" y3="1.912071012420e1" z3="9.028830185085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231239067843e1" y3="1.984714470921e1" z3="1.111400181685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478783589856e1" y3="1.702428159743e1" z3="1.973649501090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358223059831e1" y3="1.773896217412e1" z3="-1.981628109425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354248495679e1" y3="1.917556571607e1" z3="3.441036672676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475354472794e1" y3="1.987363872616e1" z3="4.216475272344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722259033661e1" y3="1.703650671224e1" z3="3.723907079190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599571041194e1" y3="1.773784397068e1" z3="2.882540821152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600147295593e1" y3="1.915516345922e1" z3="1.232563916865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721530142328e1" y3="1.983267314353e1" z3="8.896303217794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968642316154e1" y3="1.704756218343e1" z3="2.726604923778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845293823216e1" y3="1.774871348334e1" z3="3.577073524401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844653452014e1" y3="1.915772328617e1" z3="2.669637568416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967473017204e1" y3="1.987679502349e1" z3="2.245860873493e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.107428843422e-1" y3="1.648855812208e1" z3="-1.500077726086e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672190101555e0" y3="1.730538810142e1" z3="-1.367324775702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302914374035e1" y3="1.734217461628e1" z3="-1.500880493661e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399171540552e0" y3="1.409610013407e1" z3="-1.535526227658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043055371214e1" y3="1.508812971329e1" z3="-1.400704786589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658463547224e1" y3="1.321162269391e1" z3="-1.311860859503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.187963246629e0" y3="9.840010586841e0" z3="-1.370968937497e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.883269154442e0" y3="8.910596894068e0" z3="-1.554742098218e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354563268961e1" y3="9.916699646393e0" z3="-1.456048329191e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110369436881e0" y3="8.786250789354e0" z3="-1.520952634252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042841407983e1" y3="8.775400054717e0" z3="-1.492863844295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787036192727e1" y3="6.739582767973e0" z3="-1.324266505268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.802842401557e0" y3="2.583230824975e0" z3="-1.514028445362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490905862020e0" y3="2.625707862936e0" z3="-1.463923481612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.400363382226e1" y3="2.634879420984e0" z3="-1.345200293792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305824814859e0" y3="1.473186869912e0" z3="-1.411459662041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.747521869301e0" y3="1.510461301956e0" z3="-1.394606945458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660151633248e1" y3="2.816336143479e-1" z3="-1.549922999494e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0175,-.0201,.0517;-1.1866,.6843,-.0425;-1.1569,2.1249,-.3006;.0351,2.8828,.063;2.5233,-.0068,.0928;1.2754,.6805,-.1997;1.2834,2.1847,-.1225;2.5173,2.8662,.2063;4.9575,.0154,.0705;3.7169,.7202,.052;3.6924,2.1424,.0755;4.9078,2.8907,-.1444;7.3821,-.015,-.0171;6.1859,.6893,-.0789;6.2086,2.1426,-.3095;7.4017,2.8807,.0515;9.8812,-.0174,.1122;8.6477,.6851,-.2148;8.6556,2.1915,-.0851;9.8661,2.8591,.3449;12.302,-.0103,.1971;11.0667,.7021,.2033;11.0641,2.1428,.3253;12.2725,2.8666,.3576;14.7172,.0133,-.0242;13.5147,.6956,.0932;13.4746,2.1532,-.0689;14.751,2.9006,-.091;17.2415,-.0269,-.2809;15.9421,.7392,-.3389;15.9956,2.1624,-.0557;17.1939,2.8282,.0229;19.6962,.0157,.0531;18.468,.7301,-.061;18.4255,2.1063,-.0591;19.6555,2.8602,-.2326;.0147,4.2414,.2919;-1.2343,4.9517,.313;-1.2329,6.3801,.4337;-.0075,7.0913,.4468;2.4952,4.2755,.3747;1.2518,4.9765,.4084;1.2358,6.3739,.4405;2.4699,7.1062,.3431;4.9376,4.2905,.2434;3.7186,4.9813,.3958;3.7269,6.4024,.3163;4.923,7.072,.0751;7.3881,4.2491,.253;6.151,4.9687,.2537;6.1625,6.3896,.1678;7.3864,7.0597,.0699;9.8457,4.264,.4979;8.615,4.9654,.4022;8.6097,6.3697,.2716;9.85,7.0559,.2158;12.2931,4.2608,.4918;11.0722,4.9767,.5636;11.0577,6.3946,.4256;12.3036,7.118,.3551;14.756,4.3061,.2847;13.5398,4.9871,.4441;13.5399,6.3992,.4566;14.7701,7.0986,.3484;17.2198,4.2628,.1133;15.9857,4.9882,.2206;15.9761,6.388,.2272;17.1838,7.1205,-.1015;19.6755,4.2633,.1515;18.4351,4.9324,.1589;18.4787,6.371,-.0527;19.6852,7.1006,.2883;-.0336,8.4884,.2987;-1.2318,9.2177,.2933;-1.2318,10.6529,.2267;-.0198,11.3784,.0858;2.4443,8.4732,.1751;1.1986,9.1725,-.0389;1.2258,10.653,-.1706;2.4883,11.3607,.0836;4.8943,8.4704,-.3421;3.6337,9.22,-.2063;3.6861,10.6582,.0685;4.9128,11.3421,.2152;7.4113,8.4868,-.2351;6.1493,9.2501,-.3551;6.15,10.6533,.0815;7.3634,11.319,.2486;9.8364,8.4655,-.1767;8.6219,9.2273,.0523;8.6128,10.5963,.1825;9.857,11.3155,.2247;12.3209,8.4588,.0277;11.1096,9.2102,-.2873;11.0821,10.6472,.0284;12.2851,11.3463,.1018;14.7946,8.4991,.1168;13.5609,9.14,-.2344;13.5394,10.6912,-.2423;14.7738,11.3802,.0425;17.2154,8.5533,.1473;15.9846,9.2366,.0996;15.9875,10.6659,.0448;17.2262,11.3363,.1143;19.6617,8.5068,.2951;18.4274,9.2261,.2397;18.4311,10.6502,.2494;19.6701,11.3632,.2621;-.0052,12.7572,.0293;-1.2068,13.4997,.1489;-1.2229,14.9035,.0383;-.0101,15.6258,-.3434;2.4928,12.755,.1493;1.263,13.4441,-.2285;1.2843,14.9145,-.3461;2.4953,15.6256,.0635;4.9133,12.7562,.362;3.6918,13.4676,.2775;3.6859,14.9045,.2512;4.9189,15.6029,.3224;7.375,12.7421,.3854;6.1513,13.4585,.4083;6.1558,14.8755,.3539;7.3788,15.5496,.205;9.8479,12.7281,.3022;8.6006,13.4469,.3298;8.5843,14.8472,.1977;9.8077,15.5689,-.1857;12.2946,12.7402,.3078;11.0655,13.4197,.2763;11.0922,14.8249,-.0973;12.3333,15.563,.034;14.7315,12.7768,.1986;13.528,13.4669,.2896;13.5207,14.8994,.2216;14.7693,15.6285,.28;17.2524,12.7757,-.0867;15.9631,13.521,-.0276;15.9935,14.9393,.2918;17.2166,15.6219,.329;19.6812,12.7865,.2537;18.4767,13.5072,.2092;18.4598,14.9036,.2666;19.6901,15.6127,.2052;.0063,17.0958,-.1608;-1.2296,17.7652,.225;-1.2126,19.1736,.2804;.0258,19.8679,.2117;2.4817,17.029,.1731;1.2735,17.7704,.1034;1.2695,19.1509,.2108;2.5107,19.861,.2284;4.908,17.0028,.2648;3.7105,17.7291,.2919;3.7244,19.1538,.258;4.9523,19.8721,.1907;7.4003,16.9736,-.1492;6.1243,17.7282,-.0663;6.1693,19.1708,.1386;7.3888,19.8502,.1017;9.8478,17.027,-.0137;8.6408,17.7289,.0355;8.6314,19.1268,.0936;9.8595,19.8323,.1369;12.3012,16.9841,-.2896;11.0577,17.7182,-.0436;11.0813,19.1207,.0903;12.3124,19.8471,.1111;14.7878,17.0243,.1974;13.5822,17.739,-.1982;13.5425,19.1756,.0344;14.7535,19.8736,.0422;17.2226,17.0365,.3724;15.9957,17.7378,.2883;16.0015,19.1552,.1233;17.2153,19.8327,.089;19.6864,17.0476,.2727;18.4529,17.7487,.3577;18.4465,19.1577,.267;19.6747,19.8768,.2246;-.1107,16.4886,-1.5001;6.6722,17.3054,-1.3673;13.0291,17.3422,-1.5009;1.3992,14.0961,-1.5355;10.4306,15.0881,-1.4007;16.5846,13.2116,-1.3119;1.188,9.84,-1.371;6.8833,8.9106,-1.5547;13.5456,9.9167,-1.456;4.1104,8.7863,-1.521;10.4284,8.7754,-1.4929;17.8704,6.7396,-1.3243;-1.8028,2.5832,-1.514;5.4909,2.6257,-1.4639;14.0036,2.6349,-1.3452;1.3058,1.4732,-1.4115;8.7475,1.5105,-1.3946;16.6015,.2816,-1.5499;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.4380217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.6669283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1896149</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.5617085</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8423842</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3053176</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.2304302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4732097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1485389</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.7318730</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0775510</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0975486</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.6078709</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1182681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0514392</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7651021</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5193677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0194974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3249298</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2176404</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0236710</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4785623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4257532</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5060421</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4744300</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5133495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4992301</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317682</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5134836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5082003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314977</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5133357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5133796</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5154498</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5170344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312231</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5185978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5207773</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310959</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5208934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5228795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310510</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.522801</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.202635285425e-2 4.226867732551e-2 -2.882953313368e-2 -5.221502187602e-2 2.230159852727e-2 -1.938708481522e-2 3.603798750086e-2 8.573044699834e-2 -2.553975389405e-2 -3.154515413870e-2 -6.845319742598e-2 -1.296034708866e-2 -5.840301286664e-2 1.010517384238e-2 -3.164445294047e-3 5.012998186108e-2 7.697062228924e-3 2.421593828765e-2 -2.817941846543e-2 5.065612814467e-2 -1.825675725744e-2 -8.472735915018e-3 -1.045033233028e-2 -2.911646497299e-2 -5.750815851401e-3 1.071906850452e-2 3.484411855654e-2 -2.289401326863e-2 4.245201028306e-3 -6.879661299881e-2 -3.358562664212e-2 -2.166573495614e-2 -4.242189965878e-2 5.129869544931e-2 -1.108608793687e-2 -5.078972117303e-2 -5.308136803374e-2 1.775550715028e-2 -1.990530059268e-2 2.413122178779e-3 5.441731761284e-2 -9.469206165060e-3 -8.102543151578e-2 -1.224225103547e-2 -2.214852899663e-2 4.984415086082e-2 4.630656992892e-2 3.414316857364e-2 -7.578235376488e-3 1.270628249254e-2 
-5.336385507313e-5 1.365079684579e-2 4.075843142034e-2 8.300982920285e-2 5.035353942571e-2 -9.230101478266e-2 -3.632651226433e-2 -4.300443559481e-2 7.525130784013e-2 9.353932669414e-3 -2.219378921702e-2 4.501429852994e-2 6.125173286106e-2 -2.346804013463e-2 2.540615599398e-2 2.922067687186e-2 3.729646429506e-2 -3.405292851363e-2 4.037630067507e-3 2.397311945145e-2 -3.507193812084e-2 -4.448059962220e-2 -5.347664113570e-3 -4.429235024628e-2 1.621122127201e-2 -3.518599249043e-2 -3.623922246719e-2 1.250291495614e-2 4.847045358167e-2 -1.522135778595e-2 2.526920200278e-2 -2.293376901130e-2 4.805697811650e-2 -1.583693464820e-2 6.162990790023e-2 -7.692595483638e-3 -3.480398337537e-2 1.110472976383e-1 -2.558454586777e-2 -8.684250032949e-2 4.636935425002e-3 -2.686955048075e-2 -6.609149378217e-2 5.264872284641e-2 1.737323330138e-2 -2.343582662699e-2 3.148211139211e-2 -1.795765907616e-2 -6.089565868439e-3 -5.839620977617e-2 1.124724705191e-1 -3.699505583406e-2 -2.531915805565e-2 -6.012275165572e-2 -3.083404878575e-3 
-3.548879569079e-2 8.321147390267e-2 -5.343088086639e-3 -2.114168303218e-2 1.247123509941e-2 1.013533534089e-2 -3.860105953684e-2 5.106619189302e-3 -5.129289513904e-3 2.124841342648e-2 -6.415346607691e-3 -1.551144592332e-3 8.132652790400e-2 3.185505215362e-3 3.040228083835e-2 5.482210003627e-4 -5.648572736411e-2 5.635978506831e-3 2.734938026678e-2 3.568396285457e-2 4.232697965238e-2 1.710147214770e-2 9.119321134522e-4 4.702430396457e-2 -3.896690728687e-2 8.279753334388e-2 6.306993939821e-2 -2.539951087768e-2 -7.003117200967e-2 -6.620375585805e-2 -1.267088834936e-2 5.814103658794e-2 -2.970142174759e-2 -2.232398000515e-2 -4.599072380778e-2 6.312158491180e-3 -2.201979286923e-3 3.760580957036e-2 1.833680491788e-2 -7.249079733096e-3 -1.472178217032e-1 1.882503151725e-2 1.327263253074e-2 8.516676879510e-2 3.359934674587e-2 3.583293919604e-2 -3.633705285728e-2 3.068071974883e-2 1.508392963258e-2 -2.972857345477e-2 -5.616157966822e-2 -1.853798213110e-2 -9.106271832716e-2 -4.079432650439e-4 2.645399060208e-2 
-4.147921840201e-2 -7.990826569100e-3 -2.237521588717e-2 -1.309196294352e-2 1.868337758572e-2 4.448284356408e-2 5.995934506388e-2 -1.957226051871e-2 8.288156510015e-3 -2.871081830176e-2 -3.012332319445e-3 -2.425552997877e-2 3.445771860922e-3 3.178244604976e-3 -9.182619504879e-2 -2.461497624512e-2 4.227436274639e-2 2.245416553557e-2 6.958049447066e-2 3.177279986407e-2 -3.677461765714e-2 -9.215444316838e-3 -4.532813528814e-2 1.100354025101e-1 2.263452151540e-2 4.878185776782e-3 -3.770779987933e-2 -1.476778062302e-3 -3.039223189834e-3 4.448272241535e-2 -2.923744506518e-2 -1.002905676420e-2 -6.805898272336e-2 -4.796031433775e-4 3.505136689653e-2 2.985523853229e-2 -5.563950969538e-2 -2.009157829544e-2 -8.133839831593e-2 -2.187082104189e-3 8.167896794071e-2 -2.869449513425e-2 9.409376997090e-2 7.039951203405e-2 3.176081785411e-2 5.549853105021e-2 -2.631539761266e-3 1.354643402013e-2 2.726898512388e-2 -3.237103439878e-2 3.325770717434e-2 -4.957931943815e-3 2.376989152953e-2 1.245503013777e-3 4.499646226372e-2 
-1.635881711608e-2 -2.636115353602e-2 -5.669202668920e-2 4.653209663760e-2 7.487092719394e-2 2.557219801347e-2 1.756359186429e-2 3.400775984956e-2 4.816744074921e-2 -2.111133775231e-3 -5.862858403883e-2 -7.862343272063e-2 -1.097558157087e-3 1.286390695109e-2 4.705094310342e-2 3.673133417829e-2 8.626389592190e-2 1.472280933032e-3 2.835075418977e-2 -6.067250342825e-2 9.611874512185e-3 -1.947460433836e-2 1.147193896114e-1 -2.573438815842e-2 -4.004117152321e-3 6.664033050783e-3 4.760406505263e-2 3.462466053713e-2 -6.074172981030e-2 -3.055478731353e-2 6.812729170081e-3 6.727394850358e-3 6.092712669444e-2 -2.535298225227e-2 2.293124347556e-2 -4.413492168962e-2 -4.902899507252e-2 2.399009215496e-3 1.421074035465e-2 4.676623841317e-3 1.169366134612e-1 3.837655856688e-2 1.455089497522e-2 6.484436849503e-3 -5.948926789811e-2 -5.519536768874e-2 -6.418627237806e-2 -3.831908155304e-2 -3.542943327549e-2 -4.473533039123e-2 -2.774560624844e-2 1.640841906355e-2 -4.135123190405e-2 3.804041483640e-2 2.085381269725e-2 
1.480748588009e-2 -2.664563396692e-2 -3.968368514912e-2 4.245171965824e-2 -9.560846207941e-3 -5.677982524356e-2 3.869003569623e-2 2.014216197941e-2 8.242806096651e-3 5.215218370615e-2 -3.636102133931e-3 6.368962037362e-2 -5.661118404949e-2 2.294749071051e-2 -6.329373248915e-2 2.601124915808e-2 2.776415279670e-2 1.961525155836e-3 -1.025146017523e-1 -4.203990770186e-3 -7.967464408746e-2 -3.009518294935e-2 -6.167203490827e-2 1.832612489359e-2 -1.084389136954e-1 2.945488346861e-2 -2.778039733097e-3 9.621247687218e-2 -6.698061454997e-2 -4.476862401781e-2 -9.561645784124e-2 -3.443722418798e-2 1.151925914203e-2 1.381129093604e-1 1.112472770803e-2 -4.597447526676e-2 -2.030946986315e-2 -5.457442166919e-2 1.095504008174e-2 -2.949696365932e-3 4.331384130106e-4 2.650024941932e-2 -6.825061236520e-2 -4.864095180297e-2 2.181548984841e-3 1.474087826624e-2 -1.979120774668e-2 1.504900616788e-2 -5.645527766316e-2 4.807812291061e-2 5.754526471574e-2 7.476395520316e-2 -7.041509212996e-2 8.852076420731e-3 -2.285607867302e-2 
9.442045831547e-2 -2.347411032037e-2 8.421723260412e-2 -1.202617189269e-1 -4.510796188460e-3 -3.451769422899e-2 -2.993541214509e-2 -8.576662271241e-3 -9.267550287958e-2 6.492126459540e-2 6.377968693625e-3 2.137808799012e-2 5.313516124405e-2 -3.469447198867e-2 -1.690948685586e-2 -7.076536978603e-2 2.934434552841e-2 3.672535604273e-2 -4.742930422252e-2 4.500109171321e-2 3.726830429465e-2 5.178664690492e-3 3.351141379530e-2 2.803733992100e-2 -5.369678110996e-2 2.575281088052e-2 -4.871196283667e-2 5.231733671313e-2 1.029344125166e-2 1.149144735989e-2 -6.682934404716e-3 -4.254568162125e-3 -5.865490751736e-2 -2.594090275630e-2 -1.931216651800e-2 -1.236885638386e-2 1.135547915298e-2 3.553784397657e-2 -3.266474309967e-2 2.245453183824e-2 3.343237844058e-2 -2.474140974126e-2 4.082386166226e-2 -3.224733346462e-2 9.059750557626e-2 2.507025880169e-2 -4.323775492156e-3 1.960563068885e-2 -7.223043442460e-2 -4.647104852710e-2 4.470602224802e-2 4.260072353030e-2 -4.004311313273e-3 -3.960210857027e-2 8.216069269623e-3 
-2.497945285589e-2 1.324428182489e-2 -5.180329515881e-2 6.470197908316e-2 -2.903364518941e-2 3.268317002274e-2 -2.067419593810e-2 4.625599031149e-2 -6.303049446870e-2 -5.181030326694e-2 5.216130375436e-3 9.991356069043e-2 7.210051872517e-3 -2.715390344254e-2 1.366683027196e-2 2.985128857142e-2 -7.929573404406e-2 1.643821524545e-2 2.115815842664e-2 -4.341454184813e-3 -2.130908719254e-2 6.969793934399e-3 8.209737688797e-3 5.801365528654e-2 4.050169903256e-2 -6.185196957929e-3 1.100001242093e-2 -2.516117298670e-2 -1.428511027249e-2 7.091467711782e-2 -3.713430459710e-2 -3.451262143530e-2 2.311991194526e-2 1.744482680171e-3 5.611873354474e-2 1.128270906917e-1 6.620973209434e-3 -2.081458383241e-2 -8.302965927638e-2 1.989224072895e-4 -3.660905531392e-2 8.694796470292e-2 -1.462292637701e-2 -2.575949533213e-2 -1.051079007785e-1 -5.314176412485e-2 9.433666703780e-2 2.952616183808e-2 1.473447090935e-2 -3.294502396552e-2 -5.053928307244e-2 8.890168147959e-3 -7.258491899163e-3 2.373674151348e-2 8.375592462325e-3 
7.532069714138e-2 -4.472455677626e-2 1.204905621982e-2 3.857581527375e-3 -6.417630094963e-2 2.391952584451e-2 2.736998301556e-3 -5.391437161909e-2 -1.914136827035e-2 -9.037521987089e-2 -2.257806568664e-2 5.238853166245e-2 -3.369109034443e-2 -6.423038016274e-2 -7.023340714262e-3 -5.713462168956e-3 -5.945952881938e-2 -1.035816641956e-2 -1.308050249179e-2 2.822711434838e-2 6.590157353170e-2 2.365437224495e-2 3.497800965883e-2 -1.766015172707e-2 1.647735890465e-2 -3.865791468608e-2 4.722060004551e-2 2.266975191958e-3 2.736094323124e-2 5.659368583984e-2 2.290663727251e-2 1.752015555485e-2 -2.767448002263e-2 -9.854838025561e-2 3.128383133650e-2 3.295355175580e-2 5.416705852311e-2 -4.544698902543e-3 -2.595115177242e-3 -6.100237556658e-2 -4.652042039452e-3 -2.136016304680e-2 -8.827489367592e-2 -5.217836314483e-2 -2.953002160460e-2 -1.700178107480e-3 9.149536330133e-2 3.104809165066e-2 7.858167805091e-3 1.426660260068e-2 8.651507771216e-3 2.792902991400e-2 -8.957165417309e-3 -5.009562420604e-2 5.330109685010e-2 
-1.723276147118e-2 5.764345713314e-3 -4.076847827197e-2 -3.728195237259e-2 -1.828931716702e-2 5.799075891357e-2 -2.218702828920e-2 -2.553247659872e-3 -4.026573271335e-2 -6.262160869875e-2 -4.639211159804e-2 4.338810851503e-3 -1.126701297426e-2 -2.264210616483e-2 5.087707798596e-2 1.505618558622e-2 1.457565876949e-2 2.481141196739e-2 -3.217132480035e-2 -3.915770710121e-2 9.145896958800e-3 5.576687247448e-2 2.748468838059e-3 -3.409320233554e-3 -3.557751464451e-2 1.403289935155e-2 1.057261331875e-1 2.678976364033e-2 5.258579961642e-2 -2.838407957864e-2 6.529904071398e-2 -3.609047655993e-2 4.962422487476e-2 9.358441475920e-2 -2.692217912743e-2 -1.528990750482e-1 -7.857571418899e-3 -2.000785344641e-2 -8.837083121547e-3 -9.921613855895e-3 4.729540838490e-2 -3.321939483275e-2 -5.382423687493e-2 6.029008033900e-2 2.472109226623e-2 2.762062265535e-2 -6.560317816384e-3 5.917522574640e-3 7.650638355029e-2 2.504770589191e-2 -2.343895572531e-2 2.263125103580e-2 -2.835204096534e-2 1.069399192319e-1 8.250165910387e-3 
9.532943626781e-2 -1.134955431082e-2 6.338036890917e-2 1.037990391726e-1 -1.238677153145e-2 -7.255755200185e-2 -1.050510956224e-1 3.043254114053e-2 -9.308754177794e-2 -1.130612501196e-2 9.723415738686e-2 1.552951481659e-3 3.242931936698e-2 2.398297701632e-2 -3.059627982813e-2 1.693043957738e-3 3.836053692453e-2 -8.891229880647e-3 -1.557415745614e-2 -3.870335177937e-2 -3.177409894019e-4 3.183668094556e-2 7.894855187958e-2 5.292848704622e-4 -1.121250681509e-1 1.039456248629e-3 -4.449124703181e-2 1.239724487929e-2 -4.161926953225e-2 7.364656031611e-3 -3.716849517863e-2 7.530548397296e-3 1.696256028637e-2 1.833406884672e-3 -1.044669491666e-2 -2.541797670694e-2 1.228542199640e-2 -3.293361571664e-2 -7.323232307028e-2 1.767011400040e-2 -2.842443322909e-2 1.389068491370e-2 1.061891070378e-2 -2.934864566429e-2 4.916470533539e-2 -1.683592133932e-2 -4.838503584898e-2 5.947595601930e-2 3.664282336302e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.330155556444e-3 1.633413858642e-2 4.957904208578e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.528990750482e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.455393091598e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.528990750482e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018305912770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929580714837e-1 5.097701830803e-1 4.625080131704e-1 7.558807040456e-1 4.546101456064e-1 5.049478655744e-1 1.839721672334e-1 4.893962542761e-1 4.939731711966e-2 3.285224597094e-2 5.316099423706e-3 3.092659978432e-2 4.577024600097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020243751767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989951078675e-1 5.058435820337e-1 4.669589048734e-1 7.605259192811e-1 4.542048171774e-1 4.757317464926e-1 1.841177838783e-1 5.113509782537e-1 4.623246354207e-2 2.662894900479e-2 5.405918431725e-3 3.531715734631e-2 4.893042358462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987347598616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876036241885e-1 5.871987490637e-1 3.901395789170e-1 5.814462762978e-1 3.967062870153e-1 5.408088578572e-1 3.034522991524e-1 5.113336291267e-1 5.007798702006e-2 6.382507929521e-2 6.147314426468e-2 5.758538009949e-2 5.569670631835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034117949330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150140564768e-1 4.989869556232e-1 4.654662458417e-1 7.602090594162e-1 4.889397694571e-1 4.995954620748e-1 1.883893278072e-1 4.580991147730e-1 4.856294157380e-2 2.958765741697e-2 1.080831477470e-2 2.548140844677e-2 4.497763564825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012890103795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941063228437e-1 5.098851597255e-1 4.518479981796e-1 7.606213985049e-1 4.578627149804e-1 5.070380577603e-1 1.835286166954e-1 4.872138818609e-1 4.789677527879e-2 3.195913499753e-2 5.389476264941e-3 2.884522700240e-2 4.669533970098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993861313402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967272776819e-1 5.833599383517e-1 3.965163852653e-1 5.925812166697e-1 3.956730161628e-1 4.959379307375e-1 2.923039792778e-1 5.556953430356e-1 5.672167849436e-2 5.723594427640e-2 5.952664364787e-2 6.208767020170e-2 4.949428959968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979936261181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953402665167e-1 5.855513983771e-1 3.973030263450e-1 5.782022221185e-1 3.869171677514e-1 5.053153776606e-1 2.871341410921e-1 5.632456146129e-1 5.288311057492e-2 4.966588181144e-2 6.508114422665e-2 6.383552976636e-2 4.946138032758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019061747458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893300187366e-1 5.113639895384e-1 4.582323723669e-1 7.641647249498e-1 4.626145367580e-1 4.976456224907e-1 1.876173676112e-1 4.841113424604e-1 4.774133469984e-2 3.242611338387e-2 6.387280355390e-3 3.035891854265e-2 4.706812556394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989167401923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780893980860e-1 5.187750459164e-1 4.526258486426e-1 7.522234118622e-1 4.324768173920e-1 5.007228514917e-1 1.795573808046e-1 5.118457250761e-1 4.744879904127e-2 3.148156270412e-2 3.185863641373e-3 3.395034372835e-2 4.678435353651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997647931576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750905312710e-1 5.206487908153e-1 4.415940662666e-1 7.503496620348e-1 4.511809444381e-1 5.060373629026e-1 1.810104196227e-1 5.037771628480e-1 4.664750000913e-2 3.521686889230e-2 3.195467201296e-3 3.435261660136e-2 4.854653867252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008257682630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919573862671e-1 5.117988342875e-1 4.294812797865e-1 7.453360150689e-1 4.729125116931e-1 5.162932438488e-1 1.893975272172e-1 4.852057010453e-1 4.640486691903e-2 3.492260313679e-2 6.735140204432e-3 2.855697073677e-2 4.925560241827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972621509199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930884425731e-1 5.850187096211e-1 4.010732025027e-1 5.656471832079e-1 3.874847839698e-1 5.443766139740e-1 2.963756177799e-1 5.224293772878e-1 4.899431800921e-2 5.771950628903e-2 6.933220884867e-2 5.071007620490e-2 5.037146893097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020352836007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965751636299e-1 5.072637504477e-1 4.605646113357e-1 7.685932216927e-1 4.532220631124e-1 5.006751272458e-1 1.794515104407e-1 4.921534221531e-1 4.842650962764e-2 3.208421020477e-2 4.056781730943e-3 3.030810437623e-2 4.697836000947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018227355449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989945736685e-1 5.062814977147e-1 4.654237841522e-1 7.573163998861e-1 4.599673255830e-1 4.754311965282e-1 1.839471552817e-1 5.088654994021e-1 4.514269696417e-2 2.717871083953e-2 5.039657860379e-3 3.570815988089e-2 4.893069768773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994926197382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895741839028e-1 5.846938744860e-1 3.921802669310e-1 5.978274121184e-1 4.009346129725e-1 5.362187997400e-1 3.013114357772e-1 5.028290102682e-1 5.139916127502e-2 6.250262976086e-2 5.734244588160e-2 6.023978178027e-2 5.787258248817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033995029317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.134360833707e-1 4.991746432676e-1 4.629027947703e-1 7.622048936720e-1 4.771100883250e-1 4.994523254593e-1 1.916394043055e-1 4.675141232353e-1 4.831117927978e-2 3.005271567091e-2 9.940304711228e-3 2.598927516780e-2 4.626719808141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013805818678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949795280149e-1 5.100329152417e-1 4.536729282523e-1 7.576626327152e-1 4.670006205820e-1 5.051423324468e-1 1.827627146559e-1 4.815159494361e-1 4.734803990268e-2 3.285896804147e-2 5.435246557931e-3 2.858661739433e-2 4.680732543643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993983383491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955835698234e-1 5.831150505371e-1 3.888098302927e-1 5.992449475172e-1 3.968697386002e-1 4.974548370619e-1 2.928941473867e-1 5.539063899546e-1 5.823064701001e-2 5.876080693415e-2 5.746737776165e-2 6.137153508143e-2 5.027450553011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976935823062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957175028467e-1 5.844435202174e-1 4.063793519774e-1 5.666569899039e-1 3.913211652360e-1 4.988921880728e-1 2.940651036132e-1 5.604755809204e-1 5.129577048870e-2 4.698425363728e-2 6.811295845267e-2 6.395360101138e-2 4.863783668414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013054446864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900771039627e-1 5.112945949111e-1 4.606888323452e-1 7.503939194886e-1 4.642380493361e-1 4.982021850500e-1 1.950072904381e-1 4.813476956872e-1 4.778822311167e-2 3.076352532071e-2 7.827755276376e-3 2.934345406075e-2 4.608181787569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996903184076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783958379188e-1 5.185484149985e-1 4.461389536583e-1 7.600543780908e-1 4.439040268526e-1 5.073955684317e-1 1.743275599133e-1 5.041240707512e-1 4.798783218207e-2 3.241695382872e-2 1.899009714702e-3 3.477641475334e-2 4.693416298148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999718067491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826261242739e-1 5.163161516986e-1 4.446672104294e-1 7.561420268623e-1 4.515065907612e-1 4.989734094297e-1 1.783877350345e-1 5.055482595280e-1 4.551370680098e-2 3.327721246912e-2 3.062168013708e-3 3.484520111090e-2 4.885227107853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994648687726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782928978911e-1 5.192980920342e-1 4.383417870216e-1 7.485062989683e-1 4.495363599848e-1 5.047092399890e-1 1.808777013838e-1 5.077416291482e-1 4.549976913526e-2 3.320862268480e-2 3.011375740542e-3 3.559630189331e-2 5.002861185130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016215104571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940534594753e-1 5.098848376548e-1 4.513497935368e-1 7.570395346654e-1 4.851177539646e-1 5.035201452004e-1 1.863765748585e-1 4.686897099956e-1 4.687525676091e-2 3.205285943210e-2 7.597620212872e-3 2.714395571297e-2 4.651360310064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011081516541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956343288717e-1 5.090426222712e-1 4.478592149009e-1 7.442902004278e-1 4.671562539669e-1 5.046669509390e-1 1.899751989906e-1 4.894866846283e-1 4.705394614552e-2 3.399896230328e-2 6.253212343625e-3 2.817100284637e-2 4.749293790576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023503190431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981323076258e-1 5.058230932871e-1 4.633780195857e-1 7.734960468955e-1 4.540281802793e-1 4.796628268359e-1 1.773218937407e-1 5.094822446972e-1 4.660167051664e-2 2.674831524846e-2 4.394770019108e-3 3.528613398029e-2 4.914768771904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985607569181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919035893332e-1 5.877129956333e-1 3.857081514446e-1 5.694699306432e-1 4.166901881550e-1 5.429475090833e-1 2.967207567158e-1 5.120761915227e-1 4.777281888731e-2 6.360067469212e-2 6.484339472190e-2 5.230074048717e-2 5.386062786143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972844171414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877885041452e-1 5.910429574864e-1 3.968460945838e-1 5.863474582630e-1 3.704882391399e-1 5.457656427682e-1 2.833173204493e-1 5.317013380504e-1 5.174929747046e-2 5.478950250559e-2 5.788442404622e-2 6.313180342659e-2 5.199158907898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981015774158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962983097202e-1 5.824366066940e-1 3.942118890860e-1 5.837215344055e-1 3.980771243240e-1 5.417631295358e-1 2.935895198716e-1 5.125191710396e-1 4.977844537827e-2 5.824679643279e-2 6.508101985467e-2 5.352904637046e-2 5.176318144498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988877749853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909271014462e-1 5.838415864383e-1 3.980563121950e-1 5.865747425117e-1 3.969677386609e-1 5.351791416364e-1 3.004104068494e-1 5.119828937505e-1 5.085105981201e-2 6.325297886352e-2 6.001138874308e-2 5.618328011879e-2 5.463911882680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035088031982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.131105228379e-1 4.989387659567e-1 4.655548725832e-1 7.779117394944e-1 4.648184289095e-1 4.764602662953e-1 1.755120162414e-1 5.020311541980e-1 4.702063726272e-2 2.688576296318e-2 6.670736848737e-3 3.150551773241e-2 4.866761065806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000282601352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755152744214e-1 5.183022971415e-1 4.454499203637e-1 7.529169134100e-1 4.463108577700e-1 4.996757161688e-1 1.834016246118e-1 5.093904496011e-1 4.655678178485e-2 3.436906245373e-2 2.254217591737e-3 3.778955141975e-2 4.834993461340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995114913572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778293916376e-1 5.179880414491e-1 4.532376376234e-1 7.505877012543e-1 4.345754934554e-1 4.990806590299e-1 1.823672214824e-1 5.127547649031e-1 4.735330746127e-2 3.315352525554e-2 3.303492685867e-3 3.581128430436e-2 4.707239302994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012516146462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914352625110e-1 5.111761428723e-1 4.422025525608e-1 7.545364896303e-1 4.682372418063e-1 5.154809895179e-1 1.852249234335e-1 4.803504886528e-1 4.966859594431e-2 3.498708889765e-2 5.374739129766e-3 2.789416739888e-2 4.594746410695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009524147762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947081432336e-1 5.094872012025e-1 4.436548917075e-1 7.573245418877e-1 4.616646845432e-1 5.148170012760e-1 1.820903954004e-1 4.831196578656e-1 4.985589916784e-2 3.374663878974e-2 5.061759908100e-3 2.846926300218e-2 4.552406977739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974516076489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892203725787e-1 5.873605229823e-1 3.947147983978e-1 5.753569466618e-1 3.836370835078e-1 5.443783602630e-1 2.943407301105e-1 5.271593320719e-1 5.045495219649e-2 5.785688942902e-2 6.458681953921e-2 5.406200336122e-2 5.138726538929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996406281199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792866000360e-1 5.168323400628e-1 4.568691872246e-1 7.512324936830e-1 4.448400429851e-1 4.989145760278e-1 1.858193015946e-1 4.968949981974e-1 4.855547614806e-2 3.547706003132e-2 3.886206199291e-3 3.253074472591e-2 4.526725428273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997573936304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815453835172e-1 5.160416862869e-1 4.459857609614e-1 7.614526734233e-1 4.516015016681e-1 4.976904917319e-1 1.780174310475e-1 5.019943784322e-1 4.650783226768e-2 3.234042509670e-2 3.365343568974e-3 3.385494067896e-2 4.717608762283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000520862840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776860765651e-1 5.190024872861e-1 4.453303573778e-1 7.588949836458e-1 4.558852051810e-1 5.022433122174e-1 1.761467214703e-1 4.998838750408e-1 4.654892592271e-2 3.466540258069e-2 2.270842578848e-3 3.385713746074e-2 4.810553551252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996346612736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819145131909e-1 5.166531279365e-1 4.526514503913e-1 7.615830586604e-1 4.402499479907e-1 4.998210410815e-1 1.736269166568e-1 5.054959716322e-1 4.769568892062e-2 3.516470773686e-2 2.021410878410e-3 3.283381619306e-2 4.663496146639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001127805959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826287323233e-1 5.151931277364e-1 4.497269225149e-1 7.675684779743e-1 4.461925313511e-1 4.961788957524e-1 1.729126230212e-1 5.056802896200e-1 4.621397496007e-2 3.515496148835e-2 2.290019910088e-3 3.356496406878e-2 4.782228523771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998002717795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848548942452e-1 5.148407069328e-1 4.487687616444e-1 7.658479399563e-1 4.497243928486e-1 5.073718799636e-1 1.671467440264e-1 4.954632078924e-1 4.853079018130e-2 3.570538507728e-2 2.028557672395e-3 3.242910809780e-2 4.529034925706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999837414368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853504132433e-1 5.142479393339e-1 4.452792037822e-1 7.688723246315e-1 4.521206879749e-1 5.086191545251e-1 1.678519812175e-1 4.939108225046e-1 4.865165454397e-2 3.581512618411e-2 1.776317664387e-3 3.197105098342e-2 4.537073777913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993118743034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785786519309e-1 5.173611371886e-1 4.512753263462e-1 7.485061861472e-1 4.430508440557e-1 5.041688822903e-1 1.868398585256e-1 4.979513495803e-1 4.891945954942e-2 3.560436666540e-2 3.208372586487e-3 3.189113333859e-2 4.576317482925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014260946227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900119163197e-1 5.111823016945e-1 4.789804279174e-1 7.493368689766e-1 4.401252952791e-1 4.658520098952e-1 1.941306923307e-1 5.225422324792e-1 4.573464484480e-2 2.498918378236e-2 7.255429859752e-3 3.568502751460e-2 4.843491533253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999801605344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766685918488e-1 5.188755747064e-1 4.469445754388e-1 7.612941482828e-1 4.460461533207e-1 5.017503425479e-1 1.758792944893e-1 5.060171911390e-1 4.727213689079e-2 3.330627596559e-2 2.088314760699e-3 3.608939542113e-2 4.756961053186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993157413757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798633345525e-1 5.186221476357e-1 4.495844971859e-1 7.451802745311e-1 4.454920037190e-1 4.989141075573e-1 1.837945235778e-1 5.075208081751e-1 4.697589779685e-2 3.251903687719e-2 4.209528932437e-3 3.321312541373e-2 4.726812780225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016665084765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982321804900e-1 5.052570156133e-1 4.917927274826e-1 7.428871446533e-1 4.477425644577e-1 4.546210850458e-1 1.997499525021e-1 5.149367700500e-1 4.523435937629e-2 2.505202070108e-2 8.900771732409e-3 3.479277640377e-2 4.746571625626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995589655860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760212379976e-1 5.191989389764e-1 4.479598509930e-1 7.445756612602e-1 4.406877378180e-1 5.061332479028e-1 1.890864642018e-1 5.047205143797e-1 4.845510736190e-2 3.574151136954e-2 3.928391303470e-3 3.300260469892e-2 4.607838759700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991301689500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747580516151e-1 5.219638461499e-1 4.405144420371e-1 7.482292873606e-1 4.423138470232e-1 5.063274608796e-1 1.793843820922e-1 5.127178979254e-1 4.772232456278e-2 3.275154372778e-2 2.594214223636e-3 3.395406974037e-2 4.807032216179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998083124252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752186396486e-1 5.201053601429e-1 4.508333813302e-1 7.503480881130e-1 4.380556685630e-1 5.004447052445e-1 1.799449582140e-1 5.142244544876e-1 4.714701203085e-2 3.217976447399e-2 2.746076204016e-3 3.890812390545e-2 4.792689189390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026441668578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061455218338e-1 5.000291655504e-1 4.802299191583e-1 7.751012866574e-1 4.519467781871e-1 4.642541458467e-1 1.790396269996e-1 5.076414517696e-1 4.588520363322e-2 2.643834317666e-2 6.847416826996e-3 3.522375415022e-2 4.765905478792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996913597941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791583877301e-1 5.180914632852e-1 4.472094606350e-1 7.585999644421e-1 4.464833284640e-1 5.013018161359e-1 1.784498488467e-1 5.043481464599e-1 4.683663916083e-2 3.400587762455e-2 2.421549718616e-3 3.249633156002e-2 4.751078387770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995159953121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811160120679e-1 5.171580148065e-1 4.459368046815e-1 7.587605371196e-1 4.463378636613e-1 5.044929974424e-1 1.765015250234e-1 5.022626853799e-1 4.782878207748e-2 3.359364858864e-2 2.889970431955e-3 3.174433931333e-2 4.653677252677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003576669543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832308134512e-1 5.154538822501e-1 4.551029497146e-1 7.518562987916e-1 4.447704969732e-1 4.998217860526e-1 1.789702253755e-1 5.057073804861e-1 4.817440561608e-2 3.306338889530e-2 3.378090881107e-3 3.740435209198e-2 4.664259896376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022313588784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033013391550e-1 5.030857127332e-1 4.874194760770e-1 7.566596995680e-1 4.522058796954e-1 4.584784360037e-1 1.900139551709e-1 5.101918400789e-1 4.519120373202e-2 2.492697218073e-2 8.091758817433e-3 3.512960320514e-2 4.761771236667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995691557472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801309593894e-1 5.172386588392e-1 4.501404757523e-1 7.538927221248e-1 4.453261377475e-1 5.034332075083e-1 1.797821154948e-1 5.009739879477e-1 4.825249635163e-2 3.484593079913e-2 3.044560238891e-3 3.238322504773e-2 4.624708023012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994849653042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814011845566e-1 5.176387359862e-1 4.485517173559e-1 7.616996311665e-1 4.494865526310e-1 4.996460867828e-1 1.711831737052e-1 5.033497970278e-1 4.684546722309e-2 3.276952591726e-2 2.115977309832e-3 3.259263048402e-2 4.756917289600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993194375513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787437110485e-1 5.186493612975e-1 4.502853377229e-1 7.512059619425e-1 4.467669987205e-1 4.969003369137e-1 1.814946369743e-1 5.050498648117e-1 4.728163883248e-2 3.219851756128e-2 3.971823935839e-3 3.389164029845e-2 4.675454545332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995755908131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791607544797e-1 5.169282807515e-1 4.622226556537e-1 7.462257785939e-1 4.445262578457e-1 4.911838224819e-1 1.904394185140e-1 4.985074882147e-1 4.805439606005e-2 3.437132620938e-2 5.671247449119e-3 3.321007172675e-2 4.525441015104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012564677829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911971897974e-1 5.109985130786e-1 4.784776854956e-1 7.577616928642e-1 4.492142114406e-1 4.637689475912e-1 1.865320725371e-1 5.139103055026e-1 4.530066344310e-2 2.558366098325e-2 7.136110345510e-3 3.444598241158e-2 4.823764233811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995888712174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789940007612e-1 5.181599818779e-1 4.453141477718e-1 7.520478681682e-1 4.502712878825e-1 5.064011950337e-1 1.794531558470e-1 4.999873544797e-1 4.790553660601e-2 3.450755964963e-2 3.001632425955e-3 3.362431689337e-2 4.622067477705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997785611003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809154246144e-1 5.171550035407e-1 4.472952392506e-1 7.677120328713e-1 4.507743388331e-1 5.041883392722e-1 1.703878484920e-1 4.972545028497e-1 4.838050431866e-2 3.370799167340e-2 2.086424709290e-3 3.173139664010e-2 4.619656393808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001191388325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766989181615e-1 5.191431385214e-1 4.535193009119e-1 7.569991675185e-1 4.483813265222e-1 4.931853417145e-1 1.822311718978e-1 5.038743892732e-1 4.608330497049e-2 3.552907073248e-2 3.606685195670e-3 3.402379673488e-2 4.791577617099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002559036827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831888828983e-1 5.154257410754e-1 4.481075630058e-1 7.586847079134e-1 4.530621895071e-1 4.969285491690e-1 1.767905324456e-1 5.033630757121e-1 4.642260861858e-2 3.348084198945e-2 3.044970368482e-3 3.626874657561e-2 4.779062754816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994805123317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766568090179e-1 5.193086819674e-1 4.429990458375e-1 7.509063943709e-1 4.399309397423e-1 5.095670874376e-1 1.809331839909e-1 5.069767116504e-1 4.841371241820e-2 3.445828607621e-2 2.661155303389e-3 3.534403073234e-2 4.664908477189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015804568202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967238296097e-1 5.078958338562e-1 4.385500662026e-1 7.566631018083e-1 4.720691358733e-1 5.139459904121e-1 1.877288282685e-1 4.799225850566e-1 4.807233383315e-2 3.437114460150e-2 5.760459957621e-3 2.690455484063e-2 4.719670388177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986602537283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876092609044e-1 5.869218430592e-1 3.873548171021e-1 5.848718574027e-1 3.936253026072e-1 5.478432847489e-1 2.970020206045e-1 5.176057906479e-1 5.134205547739e-2 6.077966836336e-2 6.096312771428e-2 5.652250818319e-2 5.416100046748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017766196015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924033173147e-1 5.099278414858e-1 4.786052261560e-1 7.523729966026e-1 4.475166487753e-1 4.676454550869e-1 1.910684615798e-1 5.136596242679e-1 4.564880966734e-2 2.506735291154e-2 7.155271425510e-3 3.861748916169e-2 4.807770157956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014438886445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892446777912e-1 5.134228709677e-1 4.715967396334e-1 7.642218869913e-1 4.348908296152e-1 4.749199188463e-1 1.743835374782e-1 5.262630610481e-1 4.670735015140e-2 2.591782482819e-2 4.279528075027e-3 3.908236630065e-2 4.950829471875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978778513221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917122415552e-1 5.870189637155e-1 3.807633962252e-1 5.781295214843e-1 3.920251249012e-1 5.514819119755e-1 2.937849088366e-1 5.230322842928e-1 5.038910475086e-2 6.042873601364e-2 6.473921362358e-2 5.228287097555e-2 5.299023487111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016078270390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947908285408e-1 5.081275074815e-1 4.418608652142e-1 7.577726776821e-1 4.764507166544e-1 5.097239036452e-1 1.894285306721e-1 4.772663711375e-1 4.692080010836e-2 3.382996815182e-2 6.473140005974e-3 2.631860231936e-2 4.711435877644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012199527568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914900147007e-1 5.091361763587e-1 4.583997087274e-1 7.600356228476e-1 4.515681802885e-1 5.018270848220e-1 1.863129456605e-1 4.913153898315e-1 4.868070173416e-2 3.147218993925e-2 6.631360413034e-3 2.918597966926e-2 4.614417257576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995480905139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761878617312e-1 5.199577933431e-1 4.369854472759e-1 7.524024147363e-1 4.526321508151e-1 5.070227255563e-1 1.773783535716e-1 5.074894881494e-1 4.613876282556e-2 3.373627023656e-2 2.459866325694e-3 3.399904063467e-2 4.909072993761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995384616709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783176099535e-1 5.183355322876e-1 4.381938914783e-1 7.577828108792e-1 4.569515345698e-1 5.052969718820e-1 1.758554140416e-1 5.010930089360e-1 4.583047117654e-2 3.364916568933e-2 2.930372558611e-3 3.268336536113e-2 4.846446789519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015984798795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984290501943e-1 5.083960052409e-1 4.624920170141e-1 7.544461621847e-1 4.540040130311e-1 5.092949670646e-1 1.814861824053e-1 4.844006530006e-1 5.001644987462e-2 3.495647738336e-2 4.910669221262e-3 2.777066755629e-2 4.538148462412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035372035951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104976210397e-1 5.049763173893e-1 4.695984564176e-1 7.609874802429e-1 4.928196410965e-1 4.983761013484e-1 1.810458473081e-1 4.561027729531e-1 4.910351694140e-2 2.992132064286e-2 1.150222918837e-2 2.452708667856e-2 4.591364470391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976216298453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915821166443e-1 5.885437561077e-1 3.989334974217e-1 5.620658300439e-1 3.972953952696e-1 5.155238035629e-1 2.876724795333e-1 5.565736091975e-1 5.183957256939e-2 4.827252876408e-2 6.655227666149e-2 6.287152581817e-2 4.848990685930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995754245884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956200329064e-1 5.850211382069e-1 3.855322771816e-1 5.947667956108e-1 4.016375235457e-1 5.118621777101e-1 2.908259252308e-1 5.455110426462e-1 5.841118287752e-2 6.151908961939e-2 5.574124311004e-2 6.034833721253e-2 4.895748002558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024307271671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002350208067e-1 5.068101756770e-1 4.622303407428e-1 7.556873527267e-1 4.560539812692e-1 5.052585481056e-1 1.815511696873e-1 4.911873652448e-1 4.967974970306e-2 3.428907479791e-2 4.157269996522e-3 2.984131033238e-2 4.732591258061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990414853329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979418635978e-1 5.812174969260e-1 3.983783605685e-1 5.981643663604e-1 3.796651300304e-1 5.380451755163e-1 2.951241140076e-1 5.220762487955e-1 5.269444611283e-2 5.654130095159e-2 5.630246483128e-2 5.964565200359e-2 5.461823362742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978752262650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869151848215e-1 5.898500440535e-1 3.832215874598e-1 5.549202454843e-1 4.168675968707e-1 5.464795955886e-1 3.031031906404e-1 5.125958825967e-1 4.694326225444e-2 6.377531382896e-2 6.934805106297e-2 5.141239061715e-2 5.331991737101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020421185072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004361100504e-1 5.050613549327e-1 4.680205905602e-1 7.644001840327e-1 4.529046160850e-1 4.753142217535e-1 1.820501474239e-1 5.096633205148e-1 4.605074509622e-2 2.635518799112e-2 5.765878362175e-3 3.539400306448e-2 4.900482520470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994324771799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780034895405e-1 5.180372228999e-1 4.558856945606e-1 7.536281596874e-1 4.428589252310e-1 4.950497709690e-1 1.806454650429e-1 5.053205904183e-1 4.770306193355e-2 3.087273771316e-2 3.530268525323e-3 3.624418754219e-2 4.654519773516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978432042092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879847279753e-1 5.896654228539e-1 3.867984431395e-1 5.629234315360e-1 4.153867557676e-1 5.467818987477e-1 2.926455882013e-1 5.172123168573e-1 4.719285449606e-2 6.113500355836e-2 6.650174095661e-2 5.057555521026e-2 5.362830279211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997159110538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.040417332527e-1 5.789071595357e-1 4.029133957594e-1 5.956434843305e-1 3.949139630372e-1 5.312309946429e-1 2.938257445688e-1 5.145183986307e-1 5.135776673540e-2 5.782224510180e-2 5.890812730435e-2 5.863522899951e-2 5.444086863902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018627748004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023950587220e-1 5.036258080430e-1 4.969104775686e-1 7.523903536866e-1 4.497454968047e-1 4.472333547296e-1 1.922121190892e-1 5.136444006045e-1 4.502242001590e-2 2.422865716153e-2 8.181840227854e-3 3.559159625470e-2 4.744616509593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995626519246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848471137451e-1 5.157631968102e-1 4.516923011695e-1 7.540230646739e-1 4.488235313070e-1 4.950881389751e-1 1.784629101824e-1 5.040055974180e-1 4.687273093229e-2 3.187006760478e-2 3.536376438067e-3 3.360537502785e-2 4.703611496212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974989989885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840270348075e-1 5.920075836918e-1 3.985704228097e-1 5.599981451790e-1 3.953186104409e-1 5.418958304275e-1 2.977142691760e-1 5.266989688992e-1 4.812639065741e-2 5.841929376285e-2 6.716163593880e-2 5.298532485160e-2 5.206647924307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027483437468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041373681685e-1 5.076500843025e-1 4.393363545213e-1 7.652658107297e-1 5.068526260984e-1 5.151070712346e-1 1.776057337219e-1 4.516522939031e-1 4.842857861611e-2 3.133210529312e-2 1.038977697713e-2 2.365685282460e-2 4.606878107687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994745072558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784499061652e-1 5.173563336082e-1 4.556157204316e-1 7.454722655707e-1 4.404392719894e-1 5.051518925409e-1 1.874719816203e-1 4.984155101272e-1 4.964276818909e-2 3.542070133216e-2 3.450453774020e-3 3.256043165080e-2 4.529783555793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990629100861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788418424767e-1 5.185654738884e-1 4.490956170968e-1 7.524522654405e-1 4.456360994117e-1 5.018680114236e-1 1.775913737753e-1 5.032534338471e-1 4.759167890702e-2 3.305974922884e-2 3.281718054986e-3 3.300226608690e-2 4.638957122334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034427121082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189310217618e-1 4.966455077551e-1 4.701552191898e-1 7.522849439778e-1 4.824291429461e-1 4.911616608661e-1 1.980082678794e-1 4.651505961103e-1 4.813847407726e-2 2.708142355175e-2 1.235229181575e-2 2.723116730873e-2 4.485740384224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986053930902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.813245951110e-1 5.890235647645e-1 3.950090971685e-1 5.809544146542e-1 3.939505204718e-1 5.364394220073e-1 3.048885624311e-1 5.154061688306e-1 5.067418984973e-2 6.211486397827e-2 6.010065045283e-2 5.976951756612e-2 5.639836361626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021384026367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039847067671e-1 5.038735835714e-1 4.774702070956e-1 7.548554783638e-1 4.568708227591e-1 4.661351632735e-1 1.884331952443e-1 5.075984746292e-1 4.573922475948e-2 2.601702461706e-2 6.716435551999e-3 3.533729476270e-2 4.835241497167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018415772734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985996967300e-1 5.055419283798e-1 4.689959617619e-1 7.539696263381e-1 4.496142923468e-1 4.901441132865e-1 1.944124803543e-1 4.948572318187e-1 4.789759054040e-2 3.039440641306e-2 6.848937939995e-3 3.125409689999e-2 4.588540992457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011792204087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904235731348e-1 5.102209427306e-1 4.584406869728e-1 7.525174401175e-1 4.485654389933e-1 4.968622976477e-1 1.954308715846e-1 4.955906696275e-1 4.805913764655e-2 3.091430762211e-2 7.209988613658e-3 3.125099117464e-2 4.630585822160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992001683181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959634660633e-1 5.811088028968e-1 3.958221267377e-1 5.885516199001e-1 3.988253310515e-1 4.808038373023e-1 2.986372481497e-1 5.644952905227e-1 5.426374980322e-2 5.162035214703e-2 6.461607677640e-2 6.554249388808e-2 5.175128794167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994329212293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.042637740653e-1 5.778437291485e-1 4.010394719431e-1 5.924243949590e-1 4.056332677853e-1 4.759668492384e-1 2.981070891327e-1 5.546202643353e-1 5.468334139265e-2 5.180803704237e-2 6.343013167199e-2 6.406749028353e-2 5.044137129500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008832944583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907256260682e-1 5.106945657158e-1 4.566816104217e-1 7.512964591485e-1 4.448730063399e-1 4.999939302158e-1 1.946139393600e-1 4.953924965748e-1 4.875112926961e-2 3.241255289618e-2 6.447432895293e-3 3.095696142132e-2 4.599323425622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015055303194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909857214890e-1 5.114995060773e-1 4.672878467321e-1 7.578814682803e-1 4.425535306495e-1 4.785187302008e-1 1.832337005791e-1 5.211019609310e-1 4.612395131413e-2 2.614863810160e-2 4.919142946429e-3 3.582626143314e-2 4.897484445942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998725340160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764662474161e-1 5.200060568932e-1 4.333530841053e-1 7.564622134715e-1 4.476390844820e-1 5.108442135474e-1 1.788105421853e-1 5.074768526762e-1 4.716582717231e-2 3.414914033653e-2 2.478550245823e-3 3.531018661183e-2 4.856334101644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994987011390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763565761819e-1 5.202294273986e-1 4.465725900087e-1 7.522473092548e-1 4.425806214676e-1 4.997341302230e-1 1.805141888298e-1 5.094774789254e-1 4.662904467120e-2 3.364619857655e-2 3.340415980483e-3 3.509478981937e-2 4.856424005261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016151938651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945951951762e-1 5.084835293321e-1 4.636538629535e-1 7.617533761981e-1 4.437693695344e-1 4.817711974311e-1 1.814260209048e-1 5.186421735926e-1 4.613647283664e-2 2.675360785765e-2 4.722278999368e-3 3.553185000207e-2 4.891300383200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994961619996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749440588809e-1 5.209434842818e-1 4.449037977110e-1 7.519805252593e-1 4.432770167669e-1 5.091121075917e-1 1.784439850323e-1 5.060769281041e-1 4.832430036736e-2 3.420787447630e-2 2.333214574495e-3 3.340626109339e-2 4.700806585595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993236934645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751253168058e-1 5.202040041600e-1 4.451680101575e-1 7.510880318945e-1 4.369770235942e-1 5.044994388449e-1 1.797632694765e-1 5.151263974394e-1 4.759127098670e-2 3.333168136138e-2 2.599281273977e-3 3.412677822010e-2 4.763643043035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996708111080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778607730121e-1 5.178513311560e-1 4.457697689298e-1 7.613177300089e-1 4.421368319819e-1 5.037772724199e-1 1.749922905442e-1 5.084213374954e-1 4.706956207329e-2 3.319522251521e-2 2.010960809399e-3 3.483553084869e-2 4.746949928562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997889069806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800275397264e-1 5.175940624424e-1 4.430921926077e-1 7.615070666072e-1 4.446461154462e-1 5.079052102159e-1 1.717620425649e-1 5.077300392077e-1 4.692922002638e-2 3.294988370221e-2 1.640581674383e-3 3.431956284892e-2 4.778555273542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020174493787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984083568124e-1 5.063232321803e-1 4.667543890533e-1 7.627733886932e-1 4.541604195382e-1 5.020640670292e-1 1.800938271537e-1 4.854305817407e-1 4.991866596399e-2 3.476701113683e-2 5.172820745152e-3 2.859917016260e-2 4.570856357747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993025332176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759046067389e-1 5.190961416821e-1 4.357362333419e-1 7.528161078361e-1 4.537721870032e-1 5.121608400391e-1 1.808784447622e-1 4.978130134233e-1 4.728983221127e-2 3.578467267552e-2 2.960763412176e-3 3.157359351124e-2 4.723889553871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017599581518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983742140305e-1 5.061314388356e-1 4.548574811750e-1 7.495209628003e-1 4.798703059576e-1 5.063017322410e-1 1.922038119070e-1 4.690808157488e-1 4.750612076217e-2 3.258548689359e-2 7.287239147107e-3 2.796728484421e-2 4.591268717545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997408143188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016397809805e-1 5.799866352362e-1 3.938318853022e-1 6.061954509171e-1 3.923706312287e-1 5.078494438538e-1 2.918452713749e-1 5.424326925673e-1 5.944737134989e-2 6.315550676444e-2 5.407057465303e-2 5.487391738971e-2 4.970898157022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017177545534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927323924485e-1 5.116068981158e-1 4.665644930484e-1 7.506154030070e-1 4.677417913736e-1 4.980953645407e-1 1.881467508863e-1 4.794754627293e-1 4.807584952842e-2 3.355512769968e-2 7.091895298439e-3 2.702957911149e-2 4.644653774686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983225201027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932876756368e-1 5.853687698496e-1 4.133790252236e-1 5.651793068990e-1 3.951014104829e-1 5.048157250842e-1 2.951377822121e-1 5.511117141960e-1 5.282726427037e-2 4.997995178382e-2 6.666273017761e-2 6.383027619196e-2 4.654356901943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996903678148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.007180870981e-1 5.804040355303e-1 3.991233843660e-1 6.004737653720e-1 3.908381294194e-1 5.102964689769e-1 2.910813883639e-1 5.432879329354e-1 5.800077869977e-2 6.076690292207e-2 5.697313992709e-2 5.607241961255e-2 4.886724492479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017151664998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989566329279e-1 5.053015639696e-1 4.569340889635e-1 7.498878506139e-1 4.842424012664e-1 5.040711794590e-1 1.932856913987e-1 4.639053152010e-1 4.730233652217e-2 3.267039653065e-2 8.009198414809e-3 2.726784765849e-2 4.531716207195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994187607071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822202039207e-1 5.168892608364e-1 4.497640309620e-1 7.584543675984e-1 4.429815839784e-1 5.017760971858e-1 1.735731713424e-1 5.076093302048e-1 4.724722137421e-2 3.161922090796e-2 2.376108891607e-3 3.241581342385e-2 4.726119644477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992068808628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777934073456e-1 5.187389885147e-1 4.375054506894e-1 7.509896435522e-1 4.489880625312e-1 5.076205656888e-1 1.816246361864e-1 5.048742364243e-1 4.608613830722e-2 3.300561683910e-2 3.052362370874e-3 3.308344107637e-2 4.870625910180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994947206851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806383865446e-1 5.182009660088e-1 4.408833097378e-1 7.515203166504e-1 4.549941187483e-1 5.046725894945e-1 1.787701583793e-1 5.013837109985e-1 4.575056965402e-2 3.333791220642e-2 3.447509987644e-3 3.273509282866e-2 4.861256561198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994457376490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779325220112e-1 5.186641960930e-1 4.490519444853e-1 7.551451336392e-1 4.413241753215e-1 5.069244512348e-1 1.769505280349e-1 5.038521000276e-1 4.821606907806e-2 3.369473129359e-2 2.629903969651e-3 3.335926172770e-2 4.671235957380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994137282449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825822545605e-1 5.165430965121e-1 4.475629339089e-1 7.608064500727e-1 4.459753361888e-1 4.998792143165e-1 1.723881051912e-1 5.068615934074e-1 4.666350867870e-2 3.251796665074e-2 2.086020566961e-3 3.254921660385e-2 4.772158579068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995376188915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811934687957e-1 5.172116106936e-1 4.450293388771e-1 7.601502026895e-1 4.472086516389e-1 5.069939894551e-1 1.725023406100e-1 5.040971764811e-1 4.742336625637e-2 3.233606234740e-2 1.710258643429e-3 3.225754468139e-2 4.726217774578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995114526884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792197953902e-1 5.176765839226e-1 4.483249712408e-1 7.555695261728e-1 4.473278883681e-1 5.034208723128e-1 1.785781516657e-1 5.015082795608e-1 4.778056448335e-2 3.278792546392e-2 2.753336524579e-3 3.358269334462e-2 4.658393843381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019308206283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003233674049e-1 5.062519337322e-1 4.801506648473e-1 7.534214420574e-1 4.495117169163e-1 4.655720244896e-1 1.867080719016e-1 5.149471699155e-1 4.546982725120e-2 2.529719459921e-2 6.224335876770e-3 3.660101952210e-2 4.882943776921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996619324659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775958312339e-1 5.191341286370e-1 4.439095111947e-1 7.550749564152e-1 4.479376956561e-1 5.064901759303e-1 1.781015114387e-1 5.036568724320e-1 4.814225929449e-2 3.355691516803e-2 2.512995888085e-3 3.375404514026e-2 4.675242623074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956892845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805271423807e-1 5.172890614005e-1 4.497600915165e-1 7.572540620199e-1 4.426405514570e-1 5.020738309089e-1 1.769533106640e-1 5.045106009278e-1 4.794576671794e-2 3.347806970415e-2 2.700780875945e-3 3.318439120409e-2 4.663923306814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019712802452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005905023126e-1 5.062651202282e-1 4.540041344310e-1 7.562135996816e-1 4.823190285130e-1 4.987430755652e-1 1.859458693578e-1 4.743150592795e-1 4.698889805232e-2 3.298443512526e-2 6.379180438751e-3 2.810779397411e-2 4.685610549304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996114273339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960300690095e-1 5.840954463113e-1 3.898931520932e-1 5.901337928917e-1 4.090271082622e-1 5.378195294018e-1 2.936804082590e-1 5.103195459477e-1 4.960561441403e-2 6.343456587178e-2 5.908285867711e-2 5.716397787979e-2 5.582820432027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996975810738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758277676656e-1 5.199951238170e-1 4.496582608124e-1 7.580819740721e-1 4.440671558313e-1 4.987598748613e-1 1.793146392114e-1 5.049785217965e-1 4.764855189666e-2 3.409362242051e-2 2.365518606710e-3 3.505801709502e-2 4.712678265197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009185319930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878037951254e-1 5.141109675308e-1 4.757730180598e-1 7.545215368071e-1 4.429050124614e-1 4.665833245919e-1 1.849973537073e-1 5.207816820366e-1 4.577578548634e-2 2.515076112510e-2 6.388804008619e-3 3.552588803671e-2 4.886739095322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972476282700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944980374702e-1 5.867698998906e-1 4.012148171178e-1 5.726705911476e-1 3.862041838688e-1 5.431294417247e-1 2.851733617259e-1 5.260641825959e-1 5.005677546961e-2 5.558071161898e-2 6.361258571079e-2 5.676579368697e-2 5.073590067204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036498410864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.177711579701e-1 4.967037077339e-1 4.730797669861e-1 7.698650425594e-1 4.720287309911e-1 4.704128172324e-1 1.819103447955e-1 4.946686898450e-1 4.622827122426e-2 2.670571661692e-2 9.304297338843e-3 2.948804696441e-2 4.833182060619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021840634376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928185886288e-1 5.104550988707e-1 4.479449728218e-1 7.687887416365e-1 4.700620257503e-1 5.012318418710e-1 1.759879242776e-1 4.886388846274e-1 4.728857876404e-2 3.663206970112e-2 5.007871691798e-3 2.893854499121e-2 4.804549074386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006099420854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822272219555e-1 5.145058362257e-1 4.435561685931e-1 7.723621161900e-1 4.524993119292e-1 5.012998736484e-1 1.728891030390e-1 5.006106039653e-1 4.659398205256e-2 3.437314919293e-2 1.684896989891e-3 3.573794480631e-2 4.775921226576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000057601532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787796603465e-1 5.168821630786e-1 4.469996914227e-1 7.515689106829e-1 4.530552347318e-1 4.994557373792e-1 1.843656065918e-1 5.008171236579e-1 4.674469221191e-2 3.510431969874e-2 3.206700248630e-3 3.564613481307e-2 4.743162666810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992989541804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774591626564e-1 5.198105519493e-1 4.466707240724e-1 7.505172113158e-1 4.423072445632e-1 5.086432508321e-1 1.794067290901e-1 5.021395153226e-1 4.912630386013e-2 3.381506440414e-2 2.481634792923e-3 3.436577260795e-2 4.624637633662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982622705922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892999268657e-1 5.867866876558e-1 3.848976243832e-1 5.921697408828e-1 3.903891675940e-1 5.478548493092e-1 2.880405789366e-1 5.218238598814e-1 5.072048017991e-2 6.099262792017e-2 5.816472658967e-2 5.672784854417e-2 5.475458717909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982181899992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920040008149e-1 5.872067239664e-1 3.903171551843e-1 5.766888040199e-1 3.927511721206e-1 5.474873266928e-1 2.914031283989e-1 5.228414390736e-1 5.012180031998e-2 5.937613998962e-2 6.511709563571e-2 5.509693864435e-2 5.177017513123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014549582143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923199545466e-1 5.114115059755e-1 4.721396985933e-1 7.621633264828e-1 4.461799846314e-1 4.704462541477e-1 1.808441439103e-1 5.180788158084e-1 4.631679972139e-2 2.535414623272e-2 5.461933830200e-3 3.511488102729e-2 4.871813723553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996155208423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778655152651e-1 5.185034872416e-1 4.468011497327e-1 7.536788067504e-1 4.464749077466e-1 5.057279714673e-1 1.787778747620e-1 5.040336959910e-1 4.795702891953e-2 3.335945375192e-2 2.474459269810e-3 3.386146727390e-2 4.663939025074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997637124617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786569924995e-1 5.184914140729e-1 4.410784653265e-1 7.581739785928e-1 4.448659782307e-1 5.083775878153e-1 1.759082061186e-1 5.083889159571e-1 4.721939217298e-2 3.306383199428e-2 1.904382746484e-3 3.336947755013e-2 4.813850153988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011918742626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913209649058e-1 5.108730281523e-1 4.414094484538e-1 7.555319526708e-1 4.717531577039e-1 5.132145030026e-1 1.834452781576e-1 4.829109805694e-1 4.803096457346e-2 3.347678830185e-2 5.189272310565e-3 2.786573210976e-2 4.689667171434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994985979079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787380762501e-1 5.186848495867e-1 4.498038810730e-1 7.541351657909e-1 4.398417369470e-1 5.073966983334e-1 1.769920118795e-1 5.049755942073e-1 4.846098877030e-2 3.362760733747e-2 2.615809864307e-3 3.325998552737e-2 4.645357351135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993760964030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819253668750e-1 5.175381747112e-1 4.413787521395e-1 7.515725911932e-1 4.529617838083e-1 5.034766422096e-1 1.786805986110e-1 5.027149206794e-1 4.570276407836e-2 3.314523388032e-2 3.344071498279e-3 3.269954138472e-2 4.862052296116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978374190172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943816305605e-1 5.854843594716e-1 4.274718763213e-1 5.565917914616e-1 3.898352303067e-1 4.954247461690e-1 2.953437891330e-1 5.565151328370e-1 5.092975462449e-2 4.549822714108e-2 7.032074019664e-2 6.383940277062e-2 4.673750917878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016787549205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940694009791e-1 5.106530645925e-1 4.635226646257e-1 7.533967092990e-1 4.656839745198e-1 4.995868942133e-1 1.859836625542e-1 4.822741743028e-1 4.764561177962e-2 3.215977577237e-2 7.024828826638e-3 2.817968318552e-2 4.660710455457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997991572969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753995489382e-1 5.200337345106e-1 4.452619686062e-1 7.587740688192e-1 4.425384015305e-1 5.064875697424e-1 1.758949457997e-1 5.091773664211e-1 4.764820189031e-2 3.457535902237e-2 1.750352973179e-3 3.277269444616e-2 4.767736026945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001866447668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794674102812e-1 5.163727253994e-1 4.504267399141e-1 7.630167063694e-1 4.424327063740e-1 5.040537503135e-1 1.776158368107e-1 5.036425044158e-1 4.816150394405e-2 3.512916389419e-2 2.398705399259e-3 3.292377559487e-2 4.622491895787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995798250954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772477315744e-1 5.185165826201e-1 4.393886402460e-1 7.534931181779e-1 4.511111499462e-1 5.102063743731e-1 1.802784319646e-1 4.996167421809e-1 4.759745325882e-2 3.574774302865e-2 2.921999860554e-3 3.263360371295e-2 4.703868000988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018683814958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966280763946e-1 5.067758499036e-1 4.644976194208e-1 7.677886527972e-1 4.498036696349e-1 5.030511129765e-1 1.786839286031e-1 4.881575476424e-1 4.961912762216e-2 3.342873121870e-2 5.612512394453e-3 2.910313071124e-2 4.553385563837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002456058630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818814766971e-1 5.164644298439e-1 4.526138629195e-1 7.621252563894e-1 4.396092976085e-1 5.070676294089e-1 1.731128930581e-1 5.034583636364e-1 4.939937359768e-2 3.662641241037e-2 1.753799041418e-3 3.290343769968e-2 4.543982631855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997274751224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758806515151e-1 5.195903018390e-1 4.448252762852e-1 7.584940628731e-1 4.456669175103e-1 5.041532595044e-1 1.751415175524e-1 5.080765492082e-1 4.716067479073e-2 3.579418942119e-2 1.962560312466e-3 3.280611502669e-2 4.772267538510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014973860565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912149607900e-1 5.111754810181e-1 4.442728154190e-1 7.547317124059e-1 4.765176856793e-1 5.104030197905e-1 1.845789049068e-1 4.799557262033e-1 4.783923703164e-2 3.383014660329e-2 6.039516325711e-3 2.734299494693e-2 4.707165944435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998663404416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790313434876e-1 5.179995857864e-1 4.410532245302e-1 7.597153710554e-1 4.462068581900e-1 5.071120415781e-1 1.757361548535e-1 5.075561485051e-1 4.682737021365e-2 3.367926982743e-2 1.881849551732e-3 3.360454511368e-2 4.825964172261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998364241885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805807194304e-1 5.167870916012e-1 4.420921619249e-1 7.619878286427e-1 4.488076811658e-1 5.060037653873e-1 1.732462937090e-1 5.057970087753e-1 4.696232559997e-2 3.343783716903e-2 1.863246814497e-3 3.319059755803e-2 4.760768410737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998795873956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801807400364e-1 5.172875835287e-1 4.450050107846e-1 7.579375703404e-1 4.410998256151e-1 5.057811628474e-1 1.773135465712e-1 5.101970038534e-1 4.777156967053e-2 3.231332134628e-2 2.194657005913e-3 3.441474602048e-2 4.729913633568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986699941136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917045735318e-1 5.855339259242e-1 4.016245260546e-1 5.907363947112e-1 3.852652867738e-1 5.369144378491e-1 2.910162682257e-1 5.219619292792e-1 5.128398345250e-2 5.852621431556e-2 5.770280697071e-2 6.046694166962e-2 5.396265237779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974235944889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920020364088e-1 5.873120232711e-1 3.799267292523e-1 5.753828417263e-1 4.024364183609e-1 5.518485863049e-1 2.864531451757e-1 5.219940698354e-1 4.817220328457e-2 6.101201160244e-2 6.467157563359e-2 5.047042676830e-2 5.255387726489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015942848189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927134939895e-1 5.095629523321e-1 4.640218681802e-1 7.676581304899e-1 4.483877857347e-1 4.788744166018e-1 1.770727695121e-1 5.166334532564e-1 4.650479141198e-2 2.646073841065e-2 4.360635769997e-3 3.442532389438e-2 4.926648860534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995682477996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746571999003e-1 5.201629415849e-1 4.493129607499e-1 7.524112260471e-1 4.435945297938e-1 5.010151932376e-1 1.797000791481e-1 5.080602590419e-1 4.753046793502e-2 3.506156501820e-2 2.500013805460e-3 3.460377070617e-2 4.707227102769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022532015520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005511242529e-1 5.059410571571e-1 4.604038307852e-1 7.646525115192e-1 4.562391445125e-1 4.822867777961e-1 1.763063485712e-1 5.122529598774e-1 4.640928818599e-2 2.696998845377e-2 3.582096488224e-3 3.690722495531e-2 5.002966296498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016245255763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979761054196e-1 5.076775548365e-1 4.420984570213e-1 7.650381065935e-1 4.691402521467e-1 5.106356352227e-1 1.764545020796e-1 4.847908489770e-1 4.860604912978e-2 3.339586361568e-2 3.775820070441e-3 2.948066632978e-2 4.717539432031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997541814862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781753582497e-1 5.179593111200e-1 4.477357499584e-1 7.612064935645e-1 4.393094961933e-1 5.065761335361e-1 1.766736044202e-1 5.057835311656e-1 4.849717022406e-2 3.423883762966e-2 2.224775535333e-3 3.292355155584e-2 4.623780170880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998436665409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795254505088e-1 5.175826255048e-1 4.410104332102e-1 7.630605977370e-1 4.492632155099e-1 5.047400761164e-1 1.723578634497e-1 5.071207350688e-1 4.677923916983e-2 3.461085463738e-2 1.713489945769e-3 3.258370921000e-2 4.808837533999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984794602018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.856052421108e-1 5.873010167152e-1 4.035098605889e-1 5.878633060665e-1 3.845682616508e-1 5.334150630708e-1 2.972239737293e-1 5.205988711147e-1 5.162858106190e-2 5.937773143127e-2 5.903946192801e-2 6.046493474382e-2 5.419829780610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013475406648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975019705889e-1 5.073839565907e-1 4.509209020129e-1 7.560887696459e-1 4.679648831535e-1 5.021050555231e-1 1.830084489748e-1 4.861529253567e-1 4.737478228167e-2 3.265975268712e-2 5.187878725388e-3 2.961751376336e-2 4.750856734433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992525409199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772969598314e-1 5.195897362500e-1 4.427734155441e-1 7.533230300481e-1 4.448599626635e-1 5.074671900028e-1 1.784070534598e-1 5.055949731916e-1 4.789175386898e-2 3.307723083168e-2 2.642559781695e-3 3.272768597418e-2 4.687385775091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993072360104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763071455462e-1 5.189526921664e-1 4.498062649798e-1 7.538048294768e-1 4.366141513056e-1 5.019651138494e-1 1.802709968749e-1 5.120962580489e-1 4.784129693703e-2 3.236209733771e-2 2.685457599592e-3 3.345283406917e-2 4.691322191280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016801193671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962076773898e-1 5.082501022250e-1 4.451243245680e-1 7.515262307513e-1 4.800743784466e-1 5.086288945216e-1 1.893065621249e-1 4.760950363102e-1 4.727940572665e-2 3.367975885686e-2 7.096669523441e-3 2.665598621469e-2 4.687616701200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974873831074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877947712177e-1 5.877483651711e-1 3.833714661153e-1 5.655372796255e-1 4.108095359090e-1 5.485278289419e-1 2.975191392236e-1 5.153270161831e-1 4.809674723844e-2 6.122789311330e-2 6.660750983853e-2 5.077655573764e-2 5.152972275856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015176066887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932255545280e-1 5.100949679125e-1 4.641445708384e-1 7.602252120606e-1 4.458950076059e-1 4.807753657315e-1 1.792593356150e-1 5.192507333552e-1 4.661894733860e-2 2.645128289567e-2 4.812970435755e-3 3.552680146773e-2 4.889531710190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997551734859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797414404851e-1 5.181303906788e-1 4.437089412987e-1 7.564105155621e-1 4.435999744619e-1 5.063832650008e-1 1.787866768797e-1 5.046280170479e-1 4.809897282086e-2 3.339423517972e-2 2.709022803174e-3 3.489913627180e-2 4.706114636813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994686255645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776681925206e-1 5.189725310690e-1 4.441978983046e-1 7.591548180032e-1 4.454325599244e-1 5.086729627516e-1 1.734586121234e-1 5.055648422020e-1 4.764207979625e-2 3.235866347607e-2 1.801030978859e-3 3.262581077908e-2 4.713625371584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999008265692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801146710352e-1 5.172810930368e-1 4.477367635447e-1 7.579276591240e-1 4.457719754801e-1 5.015082662688e-1 1.783590136814e-1 5.064986409520e-1 4.676558754837e-2 3.274239673803e-2 2.675360494138e-3 3.368784876827e-2 4.793898901990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999414144070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823473804226e-1 5.158678288772e-1 4.540125887611e-1 7.563354989817e-1 4.438156151167e-1 4.960623166691e-1 1.789434929563e-1 5.066707193874e-1 4.734387755236e-2 3.265526788947e-2 3.406403129176e-3 3.492337998283e-2 4.702977434453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018220103842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967053875154e-1 5.074556730631e-1 4.820352741905e-1 7.518752209287e-1 4.478880471531e-1 4.635087254882e-1 1.888370094903e-1 5.182091780051e-1 4.535225967348e-2 2.502102485834e-2 6.864409019075e-3 3.614290634231e-2 4.832498811429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994111955465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791811612929e-1 5.185428058554e-1 4.396269239879e-1 7.500824927068e-1 4.478857914842e-1 5.057022748399e-1 1.798485011321e-1 5.079646552399e-1 4.620202657685e-2 3.290682908519e-2 2.835456300594e-3 3.432523367715e-2 4.900780328616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994310512540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800134095097e-1 5.178447556732e-1 4.466834884146e-1 7.592986837111e-1 4.410514356291e-1 5.067940019600e-1 1.725003837538e-1 5.081601774961e-1 4.789213309233e-2 3.238700017535e-2 1.953586512476e-3 3.287904723029e-2 4.685240938167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998692384331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799088459448e-1 5.168606511020e-1 4.518492443001e-1 7.583662761754e-1 4.453543468839e-1 5.015398746505e-1 1.776480252754e-1 5.033370475030e-1 4.792052370168e-2 3.229618989603e-2 2.772398508557e-3 3.443223836596e-2 4.640672202412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997090523406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813838774995e-1 5.169133592929e-1 4.448439860356e-1 7.588878082675e-1 4.443060805510e-1 5.043508894346e-1 1.757036478696e-1 5.082405016835e-1 4.718470861063e-2 3.195343717266e-2 2.723778790697e-3 3.319800389116e-2 4.740044430715e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995370210144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210290644990e0 4.032230707946e-1 1.171865446511e0 1.137663557705e0 1.873854983011e0 1.436609451636e-1 7.638995412489e-2 -6.947945557912e-2 5.241962596566e-3 1.687741263330e-2 1.259063044517e-2 9.623453674325e-3 3.567604073637e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993935974784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215986223705e0 3.998869523062e-1 1.694410401800e0 1.131664877434e0 1.358635110546e0 -1.498149936010e-2 7.322323065720e-2 8.792130445027e-2 3.938010508053e-3 1.122548878738e-2 1.253651379993e-2 1.476610326037e-2 4.723256890152e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985418745720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205159945318e0 4.065158930737e-1 1.699597671933e0 1.127350632399e0 1.345896788087e0 -1.374711327649e-2 7.435623721759e-2 9.305039096188e-2 3.813189785564e-3 1.132616482158e-2 1.267269231512e-2 1.493023781307e-2 4.496015270839e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991201762805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204324544449e0 4.064507963088e-1 1.164265895139e0 1.141690069986e0 1.869523613166e0 1.456394113539e-1 7.803113238543e-2 -6.689626529932e-2 5.239045906409e-3 1.720788876794e-2 1.245640776059e-2 9.777181505927e-3 3.492041376042e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993081922219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221334942234e0 3.972599484597e-1 1.689668052608e0 1.139705489555e0 1.347686270297e0 -1.291530718888e-2 7.475630382299e-2 8.846598328600e-2 3.998293122989e-3 1.112019033342e-2 1.257721308089e-2 1.468117478251e-2 4.743367825411e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989643286493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209834372792e0 4.030007418075e-1 1.696985273700e0 1.126319697627e0 1.348732368340e0 -1.296373729208e-2 7.602133859576e-2 9.392745431029e-2 4.160707349354e-3 1.119582006032e-2 1.283844713405e-2 1.479139858201e-2 4.799403486326e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995256585746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227629462317e0 3.943745788538e-1 1.171391729636e0 1.139681354757e0 1.869883083324e0 1.394008531156e-1 7.423793020740e-2 -6.817892941978e-2 4.950737633537e-3 1.653178720657e-2 1.255949945679e-2 9.147445745992e-3 3.647052912378e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993092497957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217575485374e0 4.011774450994e-1 1.658998563119e0 1.126251775969e0 1.392354744561e0 -5.036981222301e-3 7.615789324965e-2 7.759143892956e-2 3.759396418698e-3 1.148891395730e-2 1.246324123999e-2 1.549262931744e-2 4.817951944028e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.953993374147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.164180290919e0 4.289659761678e-1 1.130674344131e0 1.110856288327e0 1.842149937713e0 1.856456412882e-1 8.699197800538e-2 -4.673705047170e-2 5.305808768490e-3 1.738331279315e-2 1.489275189313e-2 9.546102881587e-3 4.137991729906e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984112720511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203783208307e0 4.082921690665e-1 1.662728806278e0 1.122812249937e0 1.373015277270e0 -3.041795144686e-3 8.116725554320e-2 8.657577897390e-2 3.976181135431e-3 1.158729558277e-2 1.254977964295e-2 1.570605940836e-2 4.960454510101e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979221981201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202415273720e0 4.090105814905e-1 1.678989492949e0 1.116497585608e0 1.367991492672e0 -6.910076515299e-3 7.743826207858e-2 8.642660958710e-2 3.712786738754e-3 1.147273922796e-2 1.254625453900e-2 1.520306895171e-2 4.427910153745e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976930034223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191643095701e0 4.139127410706e-1 1.700782839799e0 1.114905856407e0 1.332961760628e0 -9.462404259797e-3 7.967141775991e-2 1.038502289911e-1 4.104165622935e-3 1.135653710107e-2 1.324193990765e-2 1.511753104911e-2 4.844324445391e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971264614368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190004687646e0 4.157796957032e-1 1.681006413328e0 1.113541695716e0 1.345206516835e0 -5.326851705553e-3 7.987308936963e-2 1.026278076021e-1 4.065579180018e-3 1.153401314489e-2 1.308020252613e-2 1.517720177286e-2 4.694563248498e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970072912571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184327431774e0 4.182514636424e-1 1.681219032381e0 1.110653050483e0 1.344045184632e0 -2.847454779805e-3 8.023840497359e-2 1.052505640482e-1 4.084181607964e-3 1.142659405174e-2 1.356674967711e-2 1.506251836000e-2 4.795191720754e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004546991790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.239132202367e0 3.878658396248e-1 1.696464822871e0 1.146709103804e0 1.358736891582e0 -1.892626380705e-2 6.987751960854e-2 7.861925346584e-2 3.877481120810e-3 1.094363047165e-2 1.209821330142e-2 1.443101215129e-2 4.717285228113e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984322271321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210015220745e0 4.035784252633e-1 1.165774384093e0 1.127151146505e0 1.856831816538e0 1.534521450069e-1 7.814545479080e-2 -5.899244428412e-2 5.228919518950e-3 1.669011347292e-2 1.327585530512e-2 9.194665562570e-3 3.976568803286e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984505338721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208214289829e0 4.044787215574e-1 1.168917309882e0 1.130214088923e0 1.856050987727e0 1.538371690104e-1 7.589994959114e-2 -6.139310238111e-2 5.235505395953e-3 1.650681310601e-2 1.334256019927e-2 9.241685180220e-3 3.959360701046e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969866286710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183662940994e0 4.182986198567e-1 1.673577115199e0 1.121328658457e0 1.339924092414e0 -3.007715022198e-4 7.967046767666e-2 1.046858061961e-1 4.181680556543e-3 1.154631051087e-2 1.346891957549e-2 1.503389816420e-2 4.788548611575e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.791006158118e-2" y3="-1.851434646889e-2" z3="4.853730346107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187526150658e0" y3="6.848535805267e-1" z3="-4.995924363844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154430985258e0" y3="2.126709116057e0" z3="-3.081527988279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.529345979701e-2" y3="2.881711052717e0" z3="6.262541735864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522201154513e0" y3="-6.021559740584e-3" z3="8.845364253293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276417886405e0" y3="6.811698732261e-1" z3="-2.041841780686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283655070604e0" y3="2.187206180729e0" z3="-1.266861426408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517579990597e0" y3="2.866276351819e0" z3="2.045591699625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956734857412e0" y3="1.657442125807e-2" z3="5.929931027333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715976320850e0" y3="7.203579043078e-1" z3="4.202193203390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692369871671e0" y3="2.142347603491e0" z3="6.820735706314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908747162788e0" y3="2.890317934013e0" z3="-1.526021877865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382524442345e0" y3="-1.305870113528e-2" z3="-2.469420554681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186495493380e0" y3="6.911027732723e-1" z3="-9.037344558875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209226346298e0" y3="2.144113391993e0" z3="-3.199669851837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403715390031e0" y3="2.881372355276e0" z3="4.368995129493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880193802190e0" y3="-1.647239276838e-2" z3="1.124911207751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649170701705e0" y3="6.865030097794e-1" z3="-2.184668311387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656935205891e0" y3="2.190185786684e0" z3="-8.842199695768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864261141240e0" y3="2.860701327067e0" z3="3.491895147450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230148566050e1" y3="-9.868358902089e-3" z3="1.949802501495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581698365e1" y3="7.022736527571e-1" z3="2.064701586251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106325446322e1" y3="2.142822071465e0" z3="3.319668619520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227298297630e1" y3="2.864567050210e0" z3="3.700771371925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471706647723e1" y3="1.389699999795e-2" z3="-2.966579755203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351442396251e1" y3="6.946370850156e-1" z3="9.074876342903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347465540024e1" y3="2.152094900620e0" z3="-6.469688780168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475037533838e1" y3="2.900902877142e0" z3="-9.331362690049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724245375406e1" y3="-2.635127880534e-2" z3="-2.893695408127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594341267227e1" y3="7.385451405047e-1" z3="-3.515403869496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599629130834e1" y3="2.162107605555e0" z3="-7.001468736780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719475125656e1" y3="2.829144763589e0" z3="1.822470422412e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969626947398e1" y3="1.593214021317e-2" z3="4.678978527409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846871302393e1" y3="7.329057427957e-1" z3="-7.192185029166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842684883939e1" y3="2.106855470553e0" z3="-7.797469055452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965722519167e1" y3="2.863624002214e0" z3="-2.455545709192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594704614830e-2" y3="4.239919933278e0" z3="2.986721274446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233543352253e0" y3="4.950887526947e0" z3="3.208741873285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233440832018e0" y3="6.379423653780e0" z3="4.513929022177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.006135936846e-3" y3="7.091207473318e0" z3="4.634049558663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495630235163e0" y3="4.275062032766e0" z3="3.772496974055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252200165324e0" y3="4.976508052445e0" z3="4.158907295342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237330036835e0" y3="6.373827906718e0" z3="4.512688988666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471129552154e0" y3="7.106233143188e0" z3="3.486373192425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936662557561e0" y3="4.289218236825e0" z3="2.370724061909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718879261910e0" y3="4.981687437805e0" z3="3.954140547346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727482719593e0" y3="6.401448912446e0" z3="3.193327686450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922881944908e0" y3="7.071994533057e0" z3="7.541541312937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387939285210e0" y3="4.246229720700e0" z3="2.532617770253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150973005206e0" y3="4.969767503853e0" z3="2.507247404389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163604832104e0" y3="6.389353005072e0" z3="1.679032724631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387463095773e0" y3="7.059054635395e0" z3="6.889885301264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844804205914e0" y3="4.262853235522e0" z3="5.089491334756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613761602807e0" y3="4.964529036395e0" z3="4.110870057497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609962858495e0" y3="6.368359602959e0" z3="2.759685803434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851167300725e0" y3="7.055776592233e0" z3="2.219659982736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229296209285e1" y3="4.259045718374e0" z3="5.094008873120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107193996332e1" y3="4.976313604588e0" z3="5.795940747859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105687964174e1" y3="6.393882420644e0" z3="4.390958568601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230477741141e1" y3="7.118115750816e0" z3="3.644971608997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475598822549e1" y3="4.304780053970e0" z3="2.857181942626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354166762345e1" y3="4.985592321585e0" z3="4.541537923668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354056140810e1" y3="6.397782021858e0" z3="4.640274919603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477066421108e1" y3="7.097553969729e0" z3="3.489081545114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721962413709e1" y3="4.263749850226e0" z3="1.010148308927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598522530418e1" y3="4.986904711637e0" z3="2.165042790226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597512745775e1" y3="6.386916676980e0" z3="2.266029929020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718396069283e1" y3="7.122178723862e0" z3="-9.729731593545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967846658263e1" y3="4.264146390807e0" z3="1.456148638409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673663504e1" y3="4.932185833938e0" z3="1.548062313895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848122579652e1" y3="6.372809647677e0" z3="-4.553017502787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968451582992e1" y3="7.102411496940e0" z3="3.057592603793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.446576568218e-2" y3="8.488235550933e0" z3="3.166167989469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231124202413e0" y3="9.218665168035e0" z3="3.063739617205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231031621797e0" y3="1.065331398669e1" z3="2.293593068096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.047473203120e-2" y3="1.137706487576e1" z3="8.252190131059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445478467654e0" y3="8.473437123702e0" z3="1.809301898938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198136411353e0" y3="9.170963423278e0" z3="-2.942802324741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223250976137e0" y3="1.065075413033e1" z3="-1.737205495027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489154905792e0" y3="1.135969184023e1" z3="7.049224463933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894224256706e0" y3="8.468966888303e0" z3="-3.457587518099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631461710207e0" y3="9.217660679974e0" z3="-2.116016758671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686128555082e0" y3="1.065896280321e1" z3="5.633513161030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913346224010e0" y3="1.134166898102e1" z3="2.046760500803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410423722160e0" y3="8.484912918620e0" z3="-2.383277364366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150562582711e0" y3="9.248620710345e0" z3="-3.604308486436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149747052782e0" y3="1.065134417956e1" z3="7.394346731235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362305986545e0" y3="1.131627823886e1" z3="2.461118789326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835818216422e0" y3="8.462565028342e0" z3="-1.734490054974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620996887546e0" y3="9.225936210728e0" z3="5.107864318093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613095096192e0" y3="1.059453432204e1" z3="1.775909671250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857826883012e0" y3="1.131355612357e1" z3="2.168274485277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232133291452e1" y3="8.457155850673e0" z3="2.908484163905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111019066629e1" y3="9.207032748336e0" z3="-2.874081475397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108075514611e1" y3="1.064565388084e1" z3="1.995576954350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228491952114e1" y3="1.134593089513e1" z3="9.417449963279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479182864377e1" y3="8.497888865262e0" z3="1.096519295482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355897625265e1" y3="9.137312759407e0" z3="-2.393747122865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353740921613e1" y3="1.069150457360e1" z3="-2.490179235958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477342175699e1" y3="1.137968131396e1" z3="3.549401431376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721283853590e1" y3="8.553302188998e0" z3="1.490271832382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598494682475e1" y3="9.236891509632e0" z3="9.009717912118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598567316444e1" y3="1.066566688765e1" z3="3.785082216156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722531032916e1" y3="1.133589243077e1" z3="1.144062454898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966108636321e1" y3="8.507537768730e0" z3="3.105408641381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842704865587e1" y3="9.224849864909e0" z3="2.470443060037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843039055843e1" y3="1.065075819222e1" z3="2.518449299432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967212562394e1" y3="1.136343072431e1" z3="2.625160371623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.575615844710e-3" y3="1.275816597653e1" z3="1.932114330665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206013517019e0" y3="1.349866918830e1" z3="1.419461531672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224452249823e0" y3="1.490446845371e1" z3="3.468329648513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190856087391e-2" y3="1.562899360652e1" z3="-3.449498766773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491709621418e0" y3="1.275636377024e1" z3="1.345097360106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262419594192e0" y3="1.344384282748e1" z3="-2.421629844106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284669955958e0" y3="1.491697881984e1" z3="-3.503262933534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494366074324e0" y3="1.562646917564e1" z3="6.413721709829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911934020667e0" y3="1.275417543619e1" z3="3.549544288281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690264280405e0" y3="1.346755428317e1" z3="2.692804295685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684473290942e0" y3="1.490419868510e1" z3="2.506436935715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916213822382e0" y3="1.560318769375e1" z3="3.270233639327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373668701312e0" y3="1.273985730725e1" z3="3.852015747508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149560910471e0" y3="1.345680216263e1" z3="4.065417324544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153989757701e0" y3="1.487481314725e1" z3="3.558203906094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378836058233e0" y3="1.555001234599e1" z3="2.118063052441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848305042638e0" y3="1.272563695772e1" z3="2.965318073830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600428933031e0" y3="1.344582758726e1" z3="3.296564910836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583386142713e0" y3="1.484687448611e1" z3="2.006998309173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806637100362e0" y3="1.556949566679e1" z3="-1.834272850919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229446805735e1" y3="1.273979472586e1" z3="3.035322016801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106578042367e1" y3="1.341887160798e1" z3="2.703574121053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109194201251e1" y3="1.482751377966e1" z3="-1.009714190406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233277643692e1" y3="1.556300327700e1" z3="2.981999425968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473039060342e1" y3="1.277620703034e1" z3="1.970361956762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352849162920e1" y3="1.346539116486e1" z3="2.897962609618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351985568662e1" y3="1.489893810709e1" z3="2.239400585745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476869483228e1" y3="1.562765710324e1" z3="2.869869368143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724961489481e1" y3="1.277739090823e1" z3="-8.708138782089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596035023990e1" y3="1.352184008322e1" z3="-3.003167675403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599518347837e1" y3="1.493902641163e1" z3="2.977762073387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721677468452e1" y3="1.562139519166e1" z3="3.388023651806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968100853831e1" y3="1.278758526727e1" z3="2.506686341913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847528789154e1" y3="1.350517215834e1" z3="2.082356629152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846112994430e1" y3="1.490389349918e1" z3="2.705759627740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968928575413e1" y3="1.561363210813e1" z3="2.093851915328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.293750861760e-3" y3="1.709700308218e1" z3="-1.535887569882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229192575486e0" y3="1.776491418004e1" z3="2.346635528165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214282790933e0" y3="1.917367305403e1" z3="2.874545306842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.404385010179e-2" y3="1.986850323572e1" z3="2.159026069201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479749726738e0" y3="1.702939045882e1" z3="1.815606523858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272087841197e0" y3="1.777079045380e1" z3="1.115021358979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269136765439e0" y3="1.915136418449e1" z3="2.159496103526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511071112680e0" y3="1.986186768573e1" z3="2.312772204338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907077051241e0" y3="1.700475211654e1" z3="2.770349293134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709381158858e0" y3="1.772920271692e1" z3="3.052341209566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724514646038e0" y3="1.915418416885e1" z3="2.652873434423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952064846042e0" y3="1.987339617579e1" z3="1.921850844768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398723847188e0" y3="1.697486897296e1" z3="-1.392713577303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125064073470e0" y3="1.772892678442e1" z3="-5.300097641236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168816859651e0" y3="1.917242881888e1" z3="1.452723486804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388768319933e0" y3="1.985155787374e1" z3="1.023117561225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847757188690e0" y3="1.702827868130e1" z3="-9.411723639375e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641746099155e0" y3="1.772867480961e1" z3="4.262766089404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632975471488e0" y3="1.912685884000e1" z3="9.480853047476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860511410688e0" y3="1.983308084864e1" z3="1.346275212467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230040189977e1" y3="1.698379237449e1" z3="-2.924878472064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105832839778e1" y3="1.771797275161e1" z3="-4.669947438019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108085490965e1" y3="1.912034859809e1" z3="8.470111721179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231197540791e1" y3="1.984724636425e1" z3="1.066031274314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478925955476e1" y3="1.702416659146e1" z3="2.054855082426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358456651775e1" y3="1.773822081200e1" z3="-1.983841814241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354318452329e1" y3="1.917662079981e1" z3="3.561309240890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475376581867e1" y3="1.987440060534e1" z3="4.207518497630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722322094513e1" y3="1.703863674649e1" z3="3.860765245478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599497215659e1" y3="1.774049731222e1" z3="2.989868829434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600188896859e1" y3="1.915746491588e1" z3="1.275927725966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721348383852e1" y3="1.983403020654e1" z3="8.916702580928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968535245440e1" y3="1.704932391655e1" z3="2.836499342770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845199317510e1" y3="1.775001669535e1" z3="3.696546856970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844673947992e1" y3="1.915982063347e1" z3="2.723823250570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967422255411e1" y3="1.987909124546e1" z3="2.261392847279e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.112256319101e-1" y3="1.649667555536e1" z3="-1.499347070055e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672632955858e0" y3="1.730536043840e1" z3="-1.354004499653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303682429309e1" y3="1.734242456688e1" z3="-1.498713083945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396149958739e0" y3="1.410193103247e1" z3="-1.543000549232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042797481010e1" y3="1.509174710434e1" z3="-1.403576861766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658109018134e1" y3="1.321316511823e1" z3="-1.311554395134e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.180695554000e0" y3="9.827112198512e0" z3="-1.367243685492e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884018569556e0" y3="8.903243827240e0" z3="-1.559714052757e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354157117868e1" y3="9.914274269783e0" z3="-1.459008070629e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111599174096e0" y3="8.780659269526e0" z3="-1.524863072153e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042818364749e1" y3="8.764056822146e0" z3="-1.491617606737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787824667582e1" y3="6.746102372642e0" z3="-1.319656461970e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.795808036550e0" y3="2.588699330739e0" z3="-1.522390296822e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491261151525e0" y3="2.629773817739e0" z3="-1.473178772878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399434231584e1" y3="2.640750999527e0" z3="-1.343859070542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305706467461e0" y3="1.475502463179e0" z3="-1.413709156008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.755974405156e0" y3="1.510759233710e0" z3="-1.398757213919e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660122539379e1" y3="2.776006666171e-1" z3="-1.558015583245e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0179,-.0185,.0485;-1.1875,.6849,-.05;-1.1544,2.1267,-.3082;.0353,2.8817,.0626;2.5222,-.006,.0885;1.2764,.6812,-.2042;1.2837,2.1872,-.1267;2.5176,2.8663,.2046;4.9567,.0166,.0593;3.716,.7204,.042;3.6924,2.1423,.0682;4.9087,2.8903,-.1526;7.3825,-.0131,-.0247;6.1865,.6911,-.0904;6.2092,2.1441,-.32;7.4037,2.8814,.0437;9.8802,-.0165,.1125;8.6492,.6865,-.2185;8.6569,2.1902,-.0884;9.8643,2.8607,.3492;12.3015,-.0099,.195;11.0658,.7023,.2065;11.0633,2.1428,.332;12.273,2.8646,.3701;14.7171,.0139,-.0297;13.5144,.6946,.0907;13.4747,2.1521,-.0647;14.7504,2.9009,-.0933;17.2425,-.0264,-.2894;15.9434,.7385,-.3515;15.9963,2.1621,-.07;17.1948,2.8291,.0018;19.6963,.0159,.0468;18.4687,.7329,-.0719;18.4268,2.1069,-.078;19.6572,2.8636,-.2456;.0159,4.2399,.2987;-1.2335,4.9509,.3209;-1.2334,6.3794,.4514;-.006,7.0912,.4634;2.4956,4.2751,.3772;1.2522,4.9765,.4159;1.2373,6.3738,.4513;2.4711,7.1062,.3486;4.9367,4.2892,.2371;3.7189,4.9817,.3954;3.7275,6.4014,.3193;4.9229,7.072,.0754;7.3879,4.2462,.2533;6.151,4.9698,.2507;6.1636,6.3894,.1679;7.3875,7.0591,.0689;9.8448,4.2629,.5089;8.6138,4.9645,.4111;8.61,6.3684,.276;9.8512,7.0558,.222;12.293,4.259,.5094;11.0719,4.9763,.5796;11.0569,6.3939,.4391;12.3048,7.1181,.3645;14.756,4.3048,.2857;13.5417,4.9856,.4542;13.5406,6.3978,.464;14.7707,7.0976,.3489;17.2196,4.2637,.101;15.9852,4.9869,.2165;15.9751,6.3869,.2266;17.184,7.1222,-.0973;19.6785,4.2641,.1456;18.4367,4.9322,.1548;18.4812,6.3728,-.0455;19.6845,7.1024,.3058;-.0345,8.4882,.3166;-1.2311,9.2187,.3064;-1.231,10.6533,.2294;-.0205,11.3771,.0825;2.4455,8.4734,.1809;1.1981,9.171,-.0294;1.2233,10.6508,-.1737;2.4892,11.3597,.0705;4.8942,8.469,-.3458;3.6315,9.2177,-.2116;3.6861,10.659,.0563;4.9133,11.3417,.2047;7.4104,8.4849,-.2383;6.1506,9.2486,-.3604;6.1497,10.6513,.0739;7.3623,11.3163,.2461;9.8358,8.4626,-.1734;8.621,9.2259,.0511;8.6131,10.5945,.1776;9.8578,11.3136,.2168;12.3213,8.4572,.0291;11.1102,9.207,-.2874;11.0808,10.6457,.02;12.2849,11.3459,.0942;14.7918,8.4979,.1097;13.559,9.1373,-.2394;13.5374,10.6915,-.249;14.7734,11.3797,.0355;17.2128,8.5533,.149;15.9849,9.2369,.0901;15.9857,10.6657,.0379;17.2253,11.3359,.1144;19.6611,8.5075,.3105;18.427,9.2248,.247;18.4304,10.6508,.2518;19.6721,11.3634,.2625;-.0056,12.7582,.0193;-1.206,13.4987,.1419;-1.2245,14.9045,.0347;-.0119,15.629,-.3449;2.4917,12.7564,.1345;1.2624,13.4438,-.2422;1.2847,14.917,-.3503;2.4944,15.6265,.0641;4.9119,12.7542,.355;3.6903,13.4676,.2693;3.6845,14.9042,.2506;4.9162,15.6032,.327;7.3737,12.7399,.3852;6.1496,13.4568,.4065;6.154,14.8748,.3558;7.3788,15.55,.2118;9.8483,12.7256,.2965;8.6004,13.4458,.3297;8.5834,14.8469,.2007;9.8066,15.5695,-.1834;12.2945,12.7398,.3035;11.0658,13.4189,.2704;11.0919,14.8275,-.101;12.3328,15.563,.0298;14.7304,12.7762,.197;13.5285,13.4654,.2898;13.5199,14.8989,.2239;14.7687,15.6277,.287;17.2496,12.7774,-.0871;15.9604,13.5218,-.03;15.9952,14.939,.2978;17.2168,15.6214,.3388;19.681,12.7876,.2507;18.4753,13.5052,.2082;18.4611,14.9039,.2706;19.6893,15.6136,.2094;.0053,17.097,-.1536;-1.2292,17.7649,.2347;-1.2143,19.1737,.2875;.024,19.8685,.2159;2.4797,17.0294,.1816;1.2721,17.7708,.1115;1.2691,19.1514,.2159;2.5111,19.8619,.2313;4.9071,17.0048,.277;3.7094,17.7292,.3052;3.7245,19.1542,.2653;4.9521,19.8734,.1922;7.3987,16.9749,-.1393;6.1251,17.7289,-.053;6.1688,19.1724,.1453;7.3888,19.8516,.1023;9.8478,17.0283,-.0094;8.6417,17.7287,.0426;8.633,19.1269,.0948;9.8605,19.8331,.1346;12.3004,16.9838,-.2925;11.0583,17.718,-.0467;11.0809,19.1203,.0847;12.312,19.8472,.1066;14.7893,17.0242,.2055;13.5846,17.7382,-.1984;13.5432,19.1766,.0356;14.7538,19.8744,.0421;17.2232,17.0386,.3861;15.995,17.7405,.299;16.0019,19.1575,.1276;17.2135,19.834,.0892;19.6854,17.0493,.2836;18.452,17.75,.3697;18.4467,19.1598,.2724;19.6742,19.8791,.2261;-.1112,16.4967,-1.4993;6.6726,17.3054,-1.354;13.0368,17.3424,-1.4987;1.3961,14.1019,-1.543;10.428,15.0917,-1.4036;16.5811,13.2132,-1.3116;1.1807,9.8271,-1.3672;6.884,8.9032,-1.5597;13.5416,9.9143,-1.459;4.1116,8.7807,-1.5249;10.4282,8.7641,-1.4916;17.8782,6.7461,-1.3197;-1.7958,2.5887,-1.5224;5.4913,2.6298,-1.4732;13.9943,2.6408,-1.3439;1.3057,1.4755,-1.4137;8.756,1.5108,-1.3988;16.6012,.2776,-1.558;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="126">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.791006158118e-2" y3="-1.851434646889e-2" z3="4.853730346107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187526150658e0" y3="6.848535805267e-1" z3="-4.995924363844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154430985258e0" y3="2.126709116057e0" z3="-3.081527988279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.529345979701e-2" y3="2.881711052717e0" z3="6.262541735864e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522201154513e0" y3="-6.021559740584e-3" z3="8.845364253293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276417886405e0" y3="6.811698732261e-1" z3="-2.041841780686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283655070604e0" y3="2.187206180729e0" z3="-1.266861426408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517579990597e0" y3="2.866276351819e0" z3="2.045591699625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956734857412e0" y3="1.657442125807e-2" z3="5.929931027333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715976320850e0" y3="7.203579043078e-1" z3="4.202193203390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692369871671e0" y3="2.142347603491e0" z3="6.820735706314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908747162788e0" y3="2.890317934013e0" z3="-1.526021877865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382524442345e0" y3="-1.305870113528e-2" z3="-2.469420554681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186495493380e0" y3="6.911027732723e-1" z3="-9.037344558875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209226346298e0" y3="2.144113391993e0" z3="-3.199669851837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403715390031e0" y3="2.881372355276e0" z3="4.368995129493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880193802190e0" y3="-1.647239276838e-2" z3="1.124911207751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649170701705e0" y3="6.865030097794e-1" z3="-2.184668311387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.656935205891e0" y3="2.190185786684e0" z3="-8.842199695768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864261141240e0" y3="2.860701327067e0" z3="3.491895147450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230148566050e1" y3="-9.868358902089e-3" z3="1.949802501495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581698365e1" y3="7.022736527571e-1" z3="2.064701586251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106325446322e1" y3="2.142822071465e0" z3="3.319668619520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227298297630e1" y3="2.864567050210e0" z3="3.700771371925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471706647723e1" y3="1.389699999795e-2" z3="-2.966579755203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351442396251e1" y3="6.946370850156e-1" z3="9.074876342903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347465540024e1" y3="2.152094900620e0" z3="-6.469688780168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475037533838e1" y3="2.900902877142e0" z3="-9.331362690049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724245375406e1" y3="-2.635127880534e-2" z3="-2.893695408127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594341267227e1" y3="7.385451405047e-1" z3="-3.515403869496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599629130834e1" y3="2.162107605555e0" z3="-7.001468736780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719475125656e1" y3="2.829144763589e0" z3="1.822470422412e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969626947398e1" y3="1.593214021317e-2" z3="4.678978527409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846871302393e1" y3="7.329057427957e-1" z3="-7.192185029166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842684883939e1" y3="2.106855470553e0" z3="-7.797469055452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965722519167e1" y3="2.863624002214e0" z3="-2.455545709192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594704614830e-2" y3="4.239919933278e0" z3="2.986721274446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233543352253e0" y3="4.950887526947e0" z3="3.208741873285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233440832018e0" y3="6.379423653780e0" z3="4.513929022177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.006135936846e-3" y3="7.091207473318e0" z3="4.634049558663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495630235163e0" y3="4.275062032766e0" z3="3.772496974055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252200165324e0" y3="4.976508052445e0" z3="4.158907295342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237330036835e0" y3="6.373827906718e0" z3="4.512688988666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471129552154e0" y3="7.106233143188e0" z3="3.486373192425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936662557561e0" y3="4.289218236825e0" z3="2.370724061909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718879261910e0" y3="4.981687437805e0" z3="3.954140547346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727482719593e0" y3="6.401448912446e0" z3="3.193327686450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922881944908e0" y3="7.071994533057e0" z3="7.541541312937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387939285210e0" y3="4.246229720700e0" z3="2.532617770253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150973005206e0" y3="4.969767503853e0" z3="2.507247404389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163604832104e0" y3="6.389353005072e0" z3="1.679032724631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387463095773e0" y3="7.059054635395e0" z3="6.889885301264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844804205914e0" y3="4.262853235522e0" z3="5.089491334756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613761602807e0" y3="4.964529036395e0" z3="4.110870057497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609962858495e0" y3="6.368359602959e0" z3="2.759685803434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851167300725e0" y3="7.055776592233e0" z3="2.219659982736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229296209285e1" y3="4.259045718374e0" z3="5.094008873120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107193996332e1" y3="4.976313604588e0" z3="5.795940747859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105687964174e1" y3="6.393882420644e0" z3="4.390958568601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230477741141e1" y3="7.118115750816e0" z3="3.644971608997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475598822549e1" y3="4.304780053970e0" z3="2.857181942626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354166762345e1" y3="4.985592321585e0" z3="4.541537923668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354056140810e1" y3="6.397782021858e0" z3="4.640274919603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477066421108e1" y3="7.097553969729e0" z3="3.489081545114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721962413709e1" y3="4.263749850226e0" z3="1.010148308927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598522530418e1" y3="4.986904711637e0" z3="2.165042790226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597512745775e1" y3="6.386916676980e0" z3="2.266029929020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718396069283e1" y3="7.122178723862e0" z3="-9.729731593545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967846658263e1" y3="4.264146390807e0" z3="1.456148638409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673663504e1" y3="4.932185833938e0" z3="1.548062313895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848122579652e1" y3="6.372809647677e0" z3="-4.553017502787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968451582992e1" y3="7.102411496940e0" z3="3.057592603793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.446576568218e-2" y3="8.488235550933e0" z3="3.166167989469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231124202413e0" y3="9.218665168035e0" z3="3.063739617205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231031621797e0" y3="1.065331398669e1" z3="2.293593068096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.047473203120e-2" y3="1.137706487576e1" z3="8.252190131059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445478467654e0" y3="8.473437123702e0" z3="1.809301898938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198136411353e0" y3="9.170963423278e0" z3="-2.942802324741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.223250976137e0" y3="1.065075413033e1" z3="-1.737205495027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489154905792e0" y3="1.135969184023e1" z3="7.049224463933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894224256706e0" y3="8.468966888303e0" z3="-3.457587518099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631461710207e0" y3="9.217660679974e0" z3="-2.116016758671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686128555082e0" y3="1.065896280321e1" z3="5.633513161030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913346224010e0" y3="1.134166898102e1" z3="2.046760500803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410423722160e0" y3="8.484912918620e0" z3="-2.383277364366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150562582711e0" y3="9.248620710345e0" z3="-3.604308486436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149747052782e0" y3="1.065134417956e1" z3="7.394346731235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362305986545e0" y3="1.131627823886e1" z3="2.461118789326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835818216422e0" y3="8.462565028342e0" z3="-1.734490054974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620996887546e0" y3="9.225936210728e0" z3="5.107864318093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613095096192e0" y3="1.059453432204e1" z3="1.775909671250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857826883012e0" y3="1.131355612357e1" z3="2.168274485277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232133291452e1" y3="8.457155850673e0" z3="2.908484163905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111019066629e1" y3="9.207032748336e0" z3="-2.874081475397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108075514611e1" y3="1.064565388084e1" z3="1.995576954350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228491952114e1" y3="1.134593089513e1" z3="9.417449963279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479182864377e1" y3="8.497888865262e0" z3="1.096519295482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355897625265e1" y3="9.137312759407e0" z3="-2.393747122865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353740921613e1" y3="1.069150457360e1" z3="-2.490179235958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477342175699e1" y3="1.137968131396e1" z3="3.549401431376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721283853590e1" y3="8.553302188998e0" z3="1.490271832382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598494682475e1" y3="9.236891509632e0" z3="9.009717912118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598567316444e1" y3="1.066566688765e1" z3="3.785082216156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722531032916e1" y3="1.133589243077e1" z3="1.144062454898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966108636321e1" y3="8.507537768730e0" z3="3.105408641381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842704865587e1" y3="9.224849864909e0" z3="2.470443060037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843039055843e1" y3="1.065075819222e1" z3="2.518449299432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967212562394e1" y3="1.136343072431e1" z3="2.625160371623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.575615844710e-3" y3="1.275816597653e1" z3="1.932114330665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206013517019e0" y3="1.349866918830e1" z3="1.419461531672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224452249823e0" y3="1.490446845371e1" z3="3.468329648513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190856087391e-2" y3="1.562899360652e1" z3="-3.449498766773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491709621418e0" y3="1.275636377024e1" z3="1.345097360106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262419594192e0" y3="1.344384282748e1" z3="-2.421629844106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284669955958e0" y3="1.491697881984e1" z3="-3.503262933534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494366074324e0" y3="1.562646917564e1" z3="6.413721709829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911934020667e0" y3="1.275417543619e1" z3="3.549544288281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690264280405e0" y3="1.346755428317e1" z3="2.692804295685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684473290942e0" y3="1.490419868510e1" z3="2.506436935715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.916213822382e0" y3="1.560318769375e1" z3="3.270233639327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373668701312e0" y3="1.273985730725e1" z3="3.852015747508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149560910471e0" y3="1.345680216263e1" z3="4.065417324544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153989757701e0" y3="1.487481314725e1" z3="3.558203906094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378836058233e0" y3="1.555001234599e1" z3="2.118063052441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848305042638e0" y3="1.272563695772e1" z3="2.965318073830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600428933031e0" y3="1.344582758726e1" z3="3.296564910836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583386142713e0" y3="1.484687448611e1" z3="2.006998309173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806637100362e0" y3="1.556949566679e1" z3="-1.834272850919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229446805735e1" y3="1.273979472586e1" z3="3.035322016801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106578042367e1" y3="1.341887160798e1" z3="2.703574121053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109194201251e1" y3="1.482751377966e1" z3="-1.009714190406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233277643692e1" y3="1.556300327700e1" z3="2.981999425968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473039060342e1" y3="1.277620703034e1" z3="1.970361956762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352849162920e1" y3="1.346539116486e1" z3="2.897962609618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351985568662e1" y3="1.489893810709e1" z3="2.239400585745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476869483228e1" y3="1.562765710324e1" z3="2.869869368143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724961489481e1" y3="1.277739090823e1" z3="-8.708138782089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596035023990e1" y3="1.352184008322e1" z3="-3.003167675403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599518347837e1" y3="1.493902641163e1" z3="2.977762073387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721677468452e1" y3="1.562139519166e1" z3="3.388023651806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968100853831e1" y3="1.278758526727e1" z3="2.506686341913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847528789154e1" y3="1.350517215834e1" z3="2.082356629152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846112994430e1" y3="1.490389349918e1" z3="2.705759627740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968928575413e1" y3="1.561363210813e1" z3="2.093851915328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.293750861760e-3" y3="1.709700308218e1" z3="-1.535887569882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229192575486e0" y3="1.776491418004e1" z3="2.346635528165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214282790933e0" y3="1.917367305403e1" z3="2.874545306842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.404385010179e-2" y3="1.986850323572e1" z3="2.159026069201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479749726738e0" y3="1.702939045882e1" z3="1.815606523858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272087841197e0" y3="1.777079045380e1" z3="1.115021358979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269136765439e0" y3="1.915136418449e1" z3="2.159496103526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511071112680e0" y3="1.986186768573e1" z3="2.312772204338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907077051241e0" y3="1.700475211654e1" z3="2.770349293134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709381158858e0" y3="1.772920271692e1" z3="3.052341209566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724514646038e0" y3="1.915418416885e1" z3="2.652873434423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952064846042e0" y3="1.987339617579e1" z3="1.921850844768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398723847188e0" y3="1.697486897296e1" z3="-1.392713577303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125064073470e0" y3="1.772892678442e1" z3="-5.300097641236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168816859651e0" y3="1.917242881888e1" z3="1.452723486804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388768319933e0" y3="1.985155787374e1" z3="1.023117561225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847757188690e0" y3="1.702827868130e1" z3="-9.411723639375e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641746099155e0" y3="1.772867480961e1" z3="4.262766089404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632975471488e0" y3="1.912685884000e1" z3="9.480853047476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860511410688e0" y3="1.983308084864e1" z3="1.346275212467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230040189977e1" y3="1.698379237449e1" z3="-2.924878472064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105832839778e1" y3="1.771797275161e1" z3="-4.669947438019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108085490965e1" y3="1.912034859809e1" z3="8.470111721179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231197540791e1" y3="1.984724636425e1" z3="1.066031274314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478925955476e1" y3="1.702416659146e1" z3="2.054855082426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358456651775e1" y3="1.773822081200e1" z3="-1.983841814241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354318452329e1" y3="1.917662079981e1" z3="3.561309240890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475376581867e1" y3="1.987440060534e1" z3="4.207518497630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722322094513e1" y3="1.703863674649e1" z3="3.860765245478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599497215659e1" y3="1.774049731222e1" z3="2.989868829434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600188896859e1" y3="1.915746491588e1" z3="1.275927725966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721348383852e1" y3="1.983403020654e1" z3="8.916702580928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968535245440e1" y3="1.704932391655e1" z3="2.836499342770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845199317510e1" y3="1.775001669535e1" z3="3.696546856970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844673947992e1" y3="1.915982063347e1" z3="2.723823250570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967422255411e1" y3="1.987909124546e1" z3="2.261392847279e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.112256319101e-1" y3="1.649667555536e1" z3="-1.499347070055e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672632955858e0" y3="1.730536043840e1" z3="-1.354004499653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303682429309e1" y3="1.734242456688e1" z3="-1.498713083945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396149958739e0" y3="1.410193103247e1" z3="-1.543000549232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042797481010e1" y3="1.509174710434e1" z3="-1.403576861766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658109018134e1" y3="1.321316511823e1" z3="-1.311554395134e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.180695554000e0" y3="9.827112198512e0" z3="-1.367243685492e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884018569556e0" y3="8.903243827240e0" z3="-1.559714052757e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354157117868e1" y3="9.914274269783e0" z3="-1.459008070629e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111599174096e0" y3="8.780659269526e0" z3="-1.524863072153e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042818364749e1" y3="8.764056822146e0" z3="-1.491617606737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787824667582e1" y3="6.746102372642e0" z3="-1.319656461970e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.795808036550e0" y3="2.588699330739e0" z3="-1.522390296822e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491261151525e0" y3="2.629773817739e0" z3="-1.473178772878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399434231584e1" y3="2.640750999527e0" z3="-1.343859070542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305706467461e0" y3="1.475502463179e0" z3="-1.413709156008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.755974405156e0" y3="1.510759233710e0" z3="-1.398757213919e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660122539379e1" y3="2.776006666171e-1" z3="-1.558015583245e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0179,-.0185,.0485;-1.1875,.6849,-.05;-1.1544,2.1267,-.3082;.0353,2.8817,.0626;2.5222,-.006,.0885;1.2764,.6812,-.2042;1.2837,2.1872,-.1267;2.5176,2.8663,.2046;4.9567,.0166,.0593;3.716,.7204,.042;3.6924,2.1423,.0682;4.9087,2.8903,-.1526;7.3825,-.0131,-.0247;6.1865,.6911,-.0904;6.2092,2.1441,-.32;7.4037,2.8814,.0437;9.8802,-.0165,.1125;8.6492,.6865,-.2185;8.6569,2.1902,-.0884;9.8643,2.8607,.3492;12.3015,-.0099,.195;11.0658,.7023,.2065;11.0633,2.1428,.332;12.273,2.8646,.3701;14.7171,.0139,-.0297;13.5144,.6946,.0907;13.4747,2.1521,-.0647;14.7504,2.9009,-.0933;17.2425,-.0264,-.2894;15.9434,.7385,-.3515;15.9963,2.1621,-.07;17.1948,2.8291,.0018;19.6963,.0159,.0468;18.4687,.7329,-.0719;18.4268,2.1069,-.078;19.6572,2.8636,-.2456;.0159,4.2399,.2987;-1.2335,4.9509,.3209;-1.2334,6.3794,.4514;-.006,7.0912,.4634;2.4956,4.2751,.3772;1.2522,4.9765,.4159;1.2373,6.3738,.4513;2.4711,7.1062,.3486;4.9367,4.2892,.2371;3.7189,4.9817,.3954;3.7275,6.4014,.3193;4.9229,7.072,.0754;7.3879,4.2462,.2533;6.151,4.9698,.2507;6.1636,6.3894,.1679;7.3875,7.0591,.0689;9.8448,4.2629,.5089;8.6138,4.9645,.4111;8.61,6.3684,.276;9.8512,7.0558,.222;12.293,4.259,.5094;11.0719,4.9763,.5796;11.0569,6.3939,.4391;12.3048,7.1181,.3645;14.756,4.3048,.2857;13.5417,4.9856,.4542;13.5406,6.3978,.464;14.7707,7.0976,.3489;17.2196,4.2637,.101;15.9852,4.9869,.2165;15.9751,6.3869,.2266;17.184,7.1222,-.0973;19.6785,4.2641,.1456;18.4367,4.9322,.1548;18.4812,6.3728,-.0455;19.6845,7.1024,.3058;-.0345,8.4882,.3166;-1.2311,9.2187,.3064;-1.231,10.6533,.2294;-.0205,11.3771,.0825;2.4455,8.4734,.1809;1.1981,9.171,-.0294;1.2233,10.6508,-.1737;2.4892,11.3597,.0705;4.8942,8.469,-.3458;3.6315,9.2177,-.2116;3.6861,10.659,.0563;4.9133,11.3417,.2047;7.4104,8.4849,-.2383;6.1506,9.2486,-.3604;6.1497,10.6513,.0739;7.3623,11.3163,.2461;9.8358,8.4626,-.1734;8.621,9.2259,.0511;8.6131,10.5945,.1776;9.8578,11.3136,.2168;12.3213,8.4572,.0291;11.1102,9.207,-.2874;11.0808,10.6457,.02;12.2849,11.3459,.0942;14.7918,8.4979,.1097;13.559,9.1373,-.2394;13.5374,10.6915,-.249;14.7734,11.3797,.0355;17.2128,8.5533,.149;15.9849,9.2369,.0901;15.9857,10.6657,.0379;17.2253,11.3359,.1144;19.6611,8.5075,.3105;18.427,9.2248,.247;18.4304,10.6508,.2518;19.6721,11.3634,.2625;-.0056,12.7582,.0193;-1.206,13.4987,.1419;-1.2245,14.9045,.0347;-.0119,15.629,-.3449;2.4917,12.7564,.1345;1.2624,13.4438,-.2422;1.2847,14.917,-.3503;2.4944,15.6265,.0641;4.9119,12.7542,.355;3.6903,13.4676,.2693;3.6845,14.9042,.2506;4.9162,15.6032,.327;7.3737,12.7399,.3852;6.1496,13.4568,.4065;6.154,14.8748,.3558;7.3788,15.55,.2118;9.8483,12.7256,.2965;8.6004,13.4458,.3297;8.5834,14.8469,.2007;9.8066,15.5695,-.1834;12.2945,12.7398,.3035;11.0658,13.4189,.2704;11.0919,14.8275,-.101;12.3328,15.563,.0298;14.7304,12.7762,.197;13.5285,13.4654,.2898;13.5199,14.8989,.2239;14.7687,15.6277,.287;17.2496,12.7774,-.0871;15.9604,13.5218,-.03;15.9952,14.939,.2978;17.2168,15.6214,.3388;19.681,12.7876,.2507;18.4753,13.5052,.2082;18.4611,14.9039,.2706;19.6893,15.6136,.2094;.0053,17.097,-.1536;-1.2292,17.7649,.2347;-1.2143,19.1737,.2875;.024,19.8685,.2159;2.4797,17.0294,.1816;1.2721,17.7708,.1115;1.2691,19.1514,.2159;2.5111,19.8619,.2313;4.9071,17.0048,.277;3.7094,17.7292,.3052;3.7245,19.1542,.2653;4.9521,19.8734,.1922;7.3987,16.9749,-.1393;6.1251,17.7289,-.053;6.1688,19.1724,.1453;7.3888,19.8516,.1023;9.8478,17.0283,-.0094;8.6417,17.7287,.0426;8.633,19.1269,.0948;9.8605,19.8331,.1346;12.3004,16.9838,-.2925;11.0583,17.718,-.0467;11.0809,19.1203,.0847;12.312,19.8472,.1066;14.7893,17.0242,.2055;13.5846,17.7382,-.1984;13.5432,19.1766,.0356;14.7538,19.8744,.0421;17.2232,17.0386,.3861;15.995,17.7405,.299;16.0019,19.1575,.1276;17.2135,19.834,.0892;19.6854,17.0493,.2836;18.452,17.75,.3697;18.4467,19.1598,.2724;19.6742,19.8791,.2261;-.1112,16.4967,-1.4993;6.6726,17.3054,-1.354;13.0368,17.3424,-1.4987;1.3961,14.1019,-1.543;10.428,15.0917,-1.4036;16.5811,13.2132,-1.3116;1.1807,9.8271,-1.3672;6.884,8.9032,-1.5597;13.5416,9.9143,-1.459;4.1116,8.7807,-1.5249;10.4282,8.7641,-1.4916;17.8782,6.7461,-1.3197;-1.7958,2.5887,-1.5224;5.4913,2.6298,-1.4732;13.9943,2.6408,-1.3439;1.3057,1.4755,-1.4137;8.756,1.5108,-1.3988;16.6012,.2776,-1.558;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.8914072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.0549985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9369519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36170.5582781</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.7676607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8766114</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.5770101</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.0881503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8849800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.9545058</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.1429588</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9006741</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.0856953</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.0042887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9478564</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.5694145</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.5002059</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0020949</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.8038882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1666040</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0416931</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1270765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.8473658</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0415506</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9238882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.6557679</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0341142</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7587435</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.3862526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0338302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6519536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9684536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0323178</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6049112</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7080622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312822</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5528055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5563526</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316896</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5309653</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5296179</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5290702</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5312602</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5354573</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5322098</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321036</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.536710</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.892376257196e-2 -3.462726031719e-2 -1.891045241061e-2 3.396498451984e-2 5.004911076129e-2 -2.525845603689e-2 -5.293066262944e-2 3.388185357390e-2 -2.321079388204e-2 -4.902329731226e-3 2.901591705497e-2 9.792202223985e-4 -1.187021432727e-3 -3.504473309169e-2 1.399672803077e-3 -2.504645097876e-2 5.449460382715e-3 2.674852529401e-2 -7.424944153699e-3 -1.042150935527e-2 -7.598321058877e-4 1.148842337572e-2 9.059209364598e-3 -4.268003087652e-2 4.713769555906e-2 -1.546205657448e-2 6.819402437321e-2 -4.534873311786e-3 1.918529651284e-2 -6.329012523790e-2 -1.884201411685e-2 -8.809697940137e-3 -6.087399277343e-2 -8.569645213991e-3 1.008388976098e-2 -4.409218522792e-2 -5.639575281092e-2 -4.934449281751e-2 -4.658216493323e-3 -5.211304078718e-2 8.395991048129e-3 -1.135683701681e-2 -4.007782475122e-2 2.550946611156e-4 -2.784090482255e-2 -2.646049943569e-2 -7.032909408160e-2 2.253543386760e-2 4.948667036064e-2 -2.283646095335e-2 
3.469581027982e-3 -1.337634141752e-2 -6.754975057121e-3 7.876614015307e-2 7.591301281533e-2 2.266979734321e-2 -2.949044179889e-2 4.015491028388e-2 -8.174604523171e-2 6.752920402715e-3 -3.992323798131e-2 -2.316278904761e-3 7.642916906331e-2 -1.719852739590e-2 4.702634098183e-2 8.504704132413e-3 1.206647685042e-2 -1.128514397969e-2 1.371052360815e-2 2.679813298409e-2 -1.647724254616e-2 -5.434594391132e-2 4.665305593845e-2 -5.743348760929e-2 3.105195918069e-3 -1.503465969611e-2 -7.332387268713e-3 1.206447154947e-2 2.103464789472e-2 6.450511994077e-2 1.278418945949e-2 -3.547597040058e-2 -1.807948232738e-2 -3.172890385761e-2 8.148905599946e-2 -4.798251934579e-2 -8.050443333185e-3 -1.046441827690e-2 1.675535896421e-3 -1.789872784680e-2 4.692102802293e-3 2.337843367170e-2 -7.747991565416e-2 3.804292332848e-2 6.651583091177e-3 3.866267866630e-3 2.118026120473e-3 6.073521865488e-2 -6.123973787584e-3 -4.226581983886e-2 -5.464562319589e-2 -5.266077993857e-2 -4.079113406552e-2 8.867920829071e-2 8.447932372469e-3 
-4.389248961605e-3 2.047080042472e-2 2.054937903603e-3 -6.331605972484e-2 2.916220401943e-2 2.882107082926e-3 6.545382940663e-3 4.843371538905e-2 -7.638718362816e-3 6.503531724384e-2 2.865617490598e-2 -2.143143015765e-2 -1.289610544913e-2 -4.033200945840e-2 4.893719801176e-2 -5.523606505760e-3 -3.192708095587e-2 4.149739953289e-3 5.558470158121e-2 -6.512414547750e-3 4.859685920731e-2 -2.885075090844e-3 1.444140402278e-2 4.946554402675e-2 -4.419691166270e-2 6.855685005121e-2 8.361896372954e-2 5.115638181443e-2 3.370742507652e-2 -3.731298389702e-2 -2.095220772618e-3 -4.789090521452e-2 -2.891084150778e-2 -9.368641639364e-3 3.480097054909e-2 -2.218919423700e-2 3.970694619989e-2 5.391459954446e-3 2.215665225467e-2 -7.913739546774e-3 4.140585269272e-2 2.234336351518e-2 -1.048136497728e-2 -8.858804071265e-2 4.306267353468e-2 -1.874063591675e-2 3.875456200359e-3 1.413235232169e-2 1.487946891186e-2 -6.376416795442e-2 -2.691694131945e-2 -3.067493886826e-2 -1.538529344980e-3 4.378969010328e-3 4.092240223088e-2 
-5.461462112336e-2 -4.005082237008e-2 -1.607392251669e-2 2.819861687693e-2 2.397072666311e-2 -3.207393311109e-2 -4.265694871421e-2 3.085624165036e-2 5.723453909027e-2 -2.041921564622e-3 -4.046630240065e-2 -2.260405828633e-2 -4.128368140233e-2 4.444824374630e-3 2.942929979615e-3 3.087911770442e-2 2.489907827915e-2 -3.473148029573e-2 3.328118091749e-3 3.804975530355e-2 5.829873928606e-3 -7.878545837632e-3 -3.517618260489e-2 3.746358423215e-4 1.234870421616e-2 2.081637673876e-2 -1.769953494638e-2 2.662237600549e-2 -5.252614318942e-3 -3.642060022717e-2 1.622749395939e-2 -1.334985734009e-2 2.352694512692e-3 -2.665993802774e-2 3.873292657320e-2 4.222192992169e-2 -1.479995408641e-2 -2.306339403641e-2 1.345831308300e-2 1.903091525621e-2 6.018596548404e-2 -7.973027972615e-3 -4.612811244161e-2 2.448100626570e-2 -8.180091158532e-2 4.825350727476e-2 1.834504996210e-2 -1.656152967182e-2 4.137682611990e-2 -3.308706576628e-2 -4.538744513543e-2 2.555993439322e-2 1.228756621682e-2 5.590597810788e-2 -5.901917050316e-2 
-2.841497384922e-2 6.571580238755e-2 -2.497685460334e-2 1.493458317153e-2 1.233669687440e-2 -5.994865044942e-3 3.170383120211e-2 2.549535333509e-2 3.373645295570e-3 1.433032747851e-2 -1.227109894019e-2 8.301504849370e-2 -1.736762905464e-2 -1.248393945423e-2 2.233475185014e-2 9.256178689964e-3 3.535335015731e-2 1.726606918016e-3 2.667151289456e-2 2.978757781833e-2 -1.505553137874e-2 -2.941032187513e-2 6.505282291039e-5 9.380738899545e-2 -3.173008042538e-3 1.673337652467e-2 6.507211813511e-2 5.420817814476e-2 3.400739547749e-2 4.407268137824e-2 -3.235156737149e-3 1.947023724191e-2 -4.884120346955e-2 -2.754572518414e-2 -1.332101243943e-2 -7.806274338302e-2 -4.990841312440e-2 7.359803943455e-2 2.792178621832e-2 1.920677900728e-2 3.125593988791e-2 -1.600544381594e-2 -2.495790859019e-3 2.144088119439e-2 -3.578324542363e-2 -4.810404702569e-2 -1.524686355168e-2 1.144468900966e-2 -5.636694182281e-2 7.544281217967e-3 3.520905676829e-2 -2.042636995275e-2 -3.265432755117e-2 -3.049623815949e-3 -3.559221232788e-3 
-1.589869022915e-2 -7.287693769942e-3 -2.123788670815e-2 -3.860048822132e-2 1.258447966227e-2 -3.430368014039e-2 9.669401753085e-3 1.672493837681e-3 2.419490497131e-2 -2.668666153412e-2 -2.808949027021e-2 2.369866786866e-2 7.129564845810e-2 2.195120688423e-2 -6.036053217769e-2 -6.378507659006e-2 3.486224455669e-2 2.460304171025e-2 9.667773072183e-2 -2.800954207202e-3 -4.950067833968e-2 -2.593961474098e-2 -4.071896044137e-2 1.068958481253e-2 -1.986720738169e-2 3.583739406358e-2 3.609731530165e-4 6.696686101999e-3 -6.048761867905e-2 -4.640512201531e-2 5.514323949424e-2 2.216607889779e-2 2.475727747744e-2 -6.501311789007e-2 -4.800686972962e-2 -1.463917254518e-2 8.069832892937e-2 -5.845447675465e-2 1.812147699646e-2 -3.544004376123e-2 6.720117825943e-2 -1.339349703060e-2 -2.714651121610e-2 -8.130168257697e-3 -1.230378090923e-3 -6.453842192329e-2 7.391613111976e-2 6.829356737151e-3 5.415787617821e-3 -1.162118414281e-3 6.515857502505e-2 -7.505521164782e-2 -4.396181153887e-2 1.086736849949e-2 6.341795224687e-3 
-6.961366791105e-2 -1.556816434829e-2 3.604215714895e-3 3.756202117015e-2 -5.382473571615e-3 1.020427009663e-3 -7.258089742356e-2 -5.585238873089e-3 -2.846690564645e-2 2.684686327056e-2 -9.051030203577e-3 6.398133801385e-2 -9.016094091169e-2 -1.917317153547e-2 -4.992779940773e-2 -3.324096710087e-3 6.359198621880e-2 -5.785829583628e-2 -5.626121759975e-2 3.289151906686e-2 2.574582854961e-2 -3.333006450539e-3 3.629318277240e-2 2.283834248117e-2 1.823053119160e-2 2.384429094533e-2 -2.176431277510e-2 1.546781306209e-2 1.307355241595e-3 1.474965710236e-2 2.044815567065e-2 -1.452404567671e-2 2.397958960828e-2 -4.522057252678e-3 -1.004457132853e-2 2.599283816820e-2 4.088808940478e-2 1.969571620294e-2 -6.693267444121e-3 5.060122820100e-2 3.379802303116e-2 5.509485280225e-3 5.554319939609e-2 -1.902884527258e-2 -1.036917652017e-3 -2.467866329348e-2 9.342355268982e-3 8.164859544360e-3 1.984679875170e-2 -4.774921363290e-2 1.187448214470e-2 -8.173816471004e-3 -1.243397705073e-2 8.094783883182e-3 -8.247216623480e-3 
-2.775110826700e-2 2.340688099072e-2 -3.458669417428e-2 3.582219973737e-2 -1.932039445343e-2 -5.029357811609e-3 -3.434822462048e-2 4.867111240426e-3 -1.614521392554e-3 -5.995472149971e-2 -4.154862611469e-2 -5.170778053428e-2 1.025108788843e-2 3.422672619474e-2 1.452245723471e-2 6.426150071854e-2 -4.618455061965e-2 -9.616998448070e-3 1.636708862553e-2 -8.578236894129e-2 4.776523359983e-2 6.073559644038e-3 1.143140383387e-2 5.817602588288e-2 2.316658473596e-2 6.406306546623e-2 4.068747950295e-2 -2.704498800994e-2 3.043427151252e-2 -6.409545513850e-2 -2.990131478977e-2 2.108125710374e-2 5.692222054621e-2 7.128634409278e-2 -9.392938614264e-2 8.889745525116e-2 -8.955541307538e-3 5.374384389486e-2 1.780056939524e-2 -2.735104684043e-3 -1.385725004544e-2 -2.657219420949e-2 -2.405489305265e-2 4.926675289548e-3 8.012544837239e-2 -4.215861014608e-2 -1.945322098686e-2 -7.128026355689e-2 1.696452656676e-2 1.524038504580e-2 -2.785774873959e-2 1.131885838677e-2 6.446167275303e-3 -1.706235252350e-3 -3.461742118108e-2 
-9.682956467099e-3 -7.139464477742e-3 1.647837227315e-2 5.608820986659e-2 -1.486336622062e-2 1.209048919153e-2 6.032543981271e-2 5.320766243185e-3 -3.944597525613e-2 -3.632963997581e-2 -2.634648068582e-2 5.766917403914e-2 -1.372197527194e-2 -5.812532987453e-2 -4.728917731448e-3 -3.027394146908e-2 -1.683006280972e-2 7.164769458798e-3 -5.657433912245e-2 2.747694490768e-2 6.042077816508e-2 4.406098827901e-2 -6.046967026379e-2 -2.192829089500e-2 -1.195456701922e-2 4.271445865433e-3 1.980547410200e-2 -1.810934907861e-2 5.079766982888e-2 6.117610621497e-2 1.051237210730e-3 4.912065577310e-2 -4.283014089082e-2 2.622751256523e-2 -1.454225327973e-2 8.063685912428e-2 -2.803078369069e-2 2.205802874275e-2 5.265463719505e-3 7.036551352801e-4 5.653922310654e-4 -2.031990937593e-2 -4.901882264682e-2 -3.762918084729e-2 -4.079472178658e-2 3.367509609920e-2 2.199454049893e-3 4.687181807407e-3 -5.416481762322e-2 6.714009286424e-2 8.795652770044e-3 -5.396235178335e-2 3.954133713230e-2 -3.566313821659e-2 1.835357036799e-3 
-2.548307593783e-2 -1.265671742520e-4 5.889540133928e-2 -2.306364131188e-2 -1.685218236891e-2 2.065655961835e-2 -6.090278673635e-3 -4.106363035311e-3 2.191951461680e-2 -3.058511283215e-2 -2.739229845384e-2 1.834039268192e-2 -6.768583204781e-4 -1.275014574786e-2 -3.015337313466e-2 1.707369980894e-2 3.329548343637e-4 8.369196552126e-3 6.574297267641e-3 3.175281138798e-2 -2.340544382732e-2 -1.883214376917e-2 -3.171366159834e-2 9.334613253329e-4 -6.767188366070e-4 1.234518668312e-2 -1.425002049322e-2 -6.161835777041e-2 3.889625642927e-2 6.166148172578e-2 1.051019531804e-2 -2.928076190690e-2 -4.368485448439e-2 2.156943954178e-2 -2.709760741459e-2 4.562328554499e-2 4.660544773178e-2 -1.889691996070e-2 3.638742229580e-2 -7.334138867083e-2 3.105743176868e-2 3.060789563483e-2 3.153012320926e-2 5.702087544876e-2 -7.579042433741e-2 2.459391578686e-2 -1.426328147604e-2 3.623667957499e-3 -3.635864608440e-3 3.860932867154e-2 -3.898276491071e-2 1.626881570793e-2 4.384445072605e-2 5.535822024071e-2 2.706007872794e-2 
9.048849416641e-3 -3.437449351036e-2 5.234475089626e-2 6.738408116790e-2 9.212394327352e-3 -3.552955451859e-2 -1.366991880255e-1 7.857955757220e-3 -7.239484937292e-2 4.952009933816e-2 1.228317680052e-1 8.589618236663e-3 -9.414260426115e-3 1.597849605546e-2 -1.994191460387e-2 -2.115204890094e-3 4.031541991357e-2 2.515026433496e-2 -7.895124907660e-3 -3.740829174390e-2 -2.810152482486e-3 2.802883035201e-3 2.670802912225e-2 -9.977214945768e-3 -1.065240367918e-1 5.291418178291e-3 -1.897179260865e-2 3.210075520739e-2 -5.813762582182e-2 3.616135241737e-4 2.653934346393e-3 3.080558647999e-2 1.775880377536e-2 -3.813260700213e-2 -7.694447405865e-3 -3.870719294313e-2 2.231015360914e-2 -3.675223861674e-2 -9.076476853507e-2 2.725686908643e-2 -2.356541194215e-2 2.035812595573e-2 -1.482266906914e-2 -4.413617281415e-2 6.468063638950e-2 -6.163358406733e-3 -2.302490817209e-2 3.454201718111e-2 -3.915576167112e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.200039325991e-2 4.654546086464e-2 1.703147001795e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.366991880255e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.720426292386e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.366991880255e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018205843036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943274405267e-1 5.091643852519e-1 4.635224532714e-1 7.561329681714e-1 4.549948622041e-1 5.035535317905e-1 1.836333355818e-1 4.888909880695e-1 4.928523004668e-2 3.260021952441e-2 5.427626140767e-3 3.093454516807e-2 4.573825728850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020363732959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996005426237e-1 5.055534300229e-1 4.676492762392e-1 7.608137962369e-1 4.543488310955e-1 4.747866952323e-1 1.838558260400e-1 5.112639626021e-1 4.621003263126e-2 2.659893197978e-2 5.430329102758e-3 3.531665239389e-2 4.893542675834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987522989697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880728797822e-1 5.868146513161e-1 3.906557086062e-1 5.811216962500e-1 3.975998934975e-1 5.399508593557e-1 3.038682140319e-1 5.108909008314e-1 4.992916404119e-2 6.386442717726e-2 6.169279375972e-2 5.737163023923e-2 5.569017080879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034515361479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142323334941e-1 4.993015153725e-1 4.660863288039e-1 7.591770280000e-1 4.888481745189e-1 4.989155204490e-1 1.897263599881e-1 4.586733393143e-1 4.843919452500e-2 2.942083765937e-2 1.108217245330e-2 2.556216875544e-2 4.505038814528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013019958304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936592731837e-1 5.100614121997e-1 4.515545324987e-1 7.601764954740e-1 4.576442465848e-1 5.071298157636e-1 1.841528724984e-1 4.877775709164e-1 4.788376605351e-2 3.185163614859e-2 5.464418701040e-3 2.894356138859e-2 4.672035689260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994571923637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968655219623e-1 5.830629938146e-1 3.967209119473e-1 5.930991563711e-1 3.955612372669e-1 4.952481544366e-1 2.926772082487e-1 5.560981026861e-1 5.679215830852e-2 5.721041391567e-2 5.949984914908e-2 6.217617514549e-2 4.956004038427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980635317104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953818465747e-1 5.853451425850e-1 3.978241470215e-1 5.778036829793e-1 3.866186443376e-1 5.040991770629e-1 2.881242879241e-1 5.639916614831e-1 5.283705296359e-2 4.957598765144e-2 6.530367727804e-2 6.414299322652e-2 4.958701601584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019320833203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891473772229e-1 5.114563625631e-1 4.585656607388e-1 7.639977109013e-1 4.627645796476e-1 4.972782855363e-1 1.880797108206e-1 4.840363439069e-1 4.773855795267e-2 3.231646001358e-2 6.499282083973e-3 3.039707785501e-2 4.704342396028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988938489109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789636670874e-1 5.183764550120e-1 4.532974795102e-1 7.523305642027e-1 4.325957742683e-1 4.997734170275e-1 1.794442859362e-1 5.115092826249e-1 4.734073061621e-2 3.132661360609e-2 3.287453158078e-3 3.393391501001e-2 4.675885104971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997701217201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748332093866e-1 5.208390652654e-1 4.417459618828e-1 7.501072574389e-1 4.509610687802e-1 5.060224606710e-1 1.811511501337e-1 5.039727918588e-1 4.667276186738e-2 3.520899985925e-2 3.216394882748e-3 3.438423330123e-2 4.858586187334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008203438708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924406130441e-1 5.115680793640e-1 4.297078828109e-1 7.454703494045e-1 4.729548434732e-1 5.161142600493e-1 1.893705294881e-1 4.847429534403e-1 4.640339630006e-2 3.490177386665e-2 6.790782134854e-3 2.851235286332e-2 4.922562246900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972924814048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927215265647e-1 5.851366832119e-1 4.014672303528e-1 5.649993590606e-1 3.880159431467e-1 5.441953803882e-1 2.968042362481e-1 5.224427174095e-1 4.895001492091e-2 5.768168937499e-2 6.949943410975e-2 5.067938366025e-2 5.033121559947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020309744196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970804046161e-1 5.070046231469e-1 4.608241080552e-1 7.687864172953e-1 4.532478706290e-1 5.001293541451e-1 1.793055671212e-1 4.921341636291e-1 4.836039797331e-2 3.197861098226e-2 4.105487235046e-3 3.034655058843e-2 4.700618877904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018364811139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993667918851e-1 5.060917718228e-1 4.655357671799e-1 7.577738007290e-1 4.600494316378e-1 4.754914281833e-1 1.836826501324e-1 5.084380457608e-1 4.518269678506e-2 2.718411551673e-2 5.046008052138e-3 3.564687724283e-2 4.887542621105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994899493994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895626021993e-1 5.847279776916e-1 3.926144951878e-1 5.980014246188e-1 4.012626963249e-1 5.357118053565e-1 3.012805731533e-1 5.025204244619e-1 5.139120870366e-2 6.248832790458e-2 5.725187675826e-2 6.018692489391e-2 5.789915673912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033806084024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132639790020e-1 4.990643190057e-1 4.626956129821e-1 7.607345881424e-1 4.764763644845e-1 4.999427898450e-1 1.931937553857e-1 4.678096942306e-1 4.832334222733e-2 3.001948208005e-2 1.007046885743e-2 2.600258975767e-2 4.620909802356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013836576585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945554940338e-1 5.102910643270e-1 4.534574029016e-1 7.569984923484e-1 4.673915029583e-1 5.053180178814e-1 1.832415199191e-1 4.815152210617e-1 4.729817465169e-2 3.286451095537e-2 5.532732649896e-3 2.853400858210e-2 4.683843431405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993925898607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940943043500e-1 5.839471938855e-1 3.883110482392e-1 5.981369842105e-1 3.960429448199e-1 4.988672146204e-1 2.936342531968e-1 5.544900049754e-1 5.828507293941e-2 5.882722932578e-2 5.759520033357e-2 6.141054159537e-2 5.028390611491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976814203337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949186920793e-1 5.848139685656e-1 4.057150588744e-1 5.654406297761e-1 3.924433312888e-1 5.003257340908e-1 2.948315751278e-1 5.593888347404e-1 5.132819392741e-2 4.701263474430e-2 6.819594434288e-2 6.387738752154e-2 4.852221825802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013023655819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905342132645e-1 5.110482046765e-1 4.602711702045e-1 7.493452912837e-1 4.655149374625e-1 4.987073068372e-1 1.959123914831e-1 4.799221892225e-1 4.782682581979e-2 3.080354800784e-2 8.014229085598e-3 2.920912259492e-2 4.591422587660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997027018379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785771416992e-1 5.184228036869e-1 4.464605919182e-1 7.600365617959e-1 4.436935266634e-1 5.071454847137e-1 1.744484548554e-1 5.042342146696e-1 4.797814116221e-2 3.237057796105e-2 1.926473066310e-3 3.480144599903e-2 4.693160018825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999682763530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827833894493e-1 5.162693865087e-1 4.450692569760e-1 7.557015737233e-1 4.513456602373e-1 4.987169283431e-1 1.785948448336e-1 5.055871917685e-1 4.552316037314e-2 3.326731573888e-2 3.113692965762e-3 3.486217667319e-2 4.884818593898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994393338638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790610899632e-1 5.190228533347e-1 4.387571581052e-1 7.487984650586e-1 4.495516936541e-1 5.041329462745e-1 1.803971464491e-1 5.074650820614e-1 4.546743268265e-2 3.307847987249e-2 3.069177756672e-3 3.553467986635e-2 5.005713355876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016606202025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946855573074e-1 5.096612278755e-1 4.529442224683e-1 7.567125896719e-1 4.867943967709e-1 5.021014385327e-1 1.863946157366e-1 4.672480222291e-1 4.676943360301e-2 3.191366443276e-2 7.786619613357e-3 2.714549105839e-2 4.644892272551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010883478346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962237429942e-1 5.087722530067e-1 4.489990887795e-1 7.438831066765e-1 4.678166832469e-1 5.036888880754e-1 1.901551709373e-1 4.885937625803e-1 4.697921538091e-2 3.392197096384e-2 6.347058583479e-3 2.808060355046e-2 4.742193357057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023563422033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974873544752e-1 5.060426560986e-1 4.628205387566e-1 7.733561383938e-1 4.533574380422e-1 4.802603006151e-1 1.777929412000e-1 5.100625655127e-1 4.664832114330e-2 2.681621695782e-2 4.384943870508e-3 3.531575010390e-2 4.921825686366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984701091488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925229709949e-1 5.875822002447e-1 3.854456743060e-1 5.683208669533e-1 4.182385180640e-1 5.429784023661e-1 2.967374681404e-1 5.109920179789e-1 4.765265052061e-2 6.374124868310e-2 6.498903671264e-2 5.177543816220e-2 5.372459836094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972516438638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879528107024e-1 5.910217769739e-1 3.973652764477e-1 5.873215749444e-1 3.693847323424e-1 5.454301657788e-1 2.831550877101e-1 5.314325010268e-1 5.190852045181e-2 5.450679391221e-2 5.744840594243e-2 6.360591346890e-2 5.198287893624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981422807282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971755327971e-1 5.819589926203e-1 3.955958484823e-1 5.833822974166e-1 3.989039698146e-1 5.404912330634e-1 2.939025962925e-1 5.119005105143e-1 4.969158789950e-2 5.808320499020e-2 6.519214157908e-2 5.346975486791e-2 5.167513694411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990901031740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910433352003e-1 5.834803403915e-1 3.985879871882e-1 5.874090830424e-1 3.975002978188e-1 5.346344645570e-1 3.010432562659e-1 5.115529305546e-1 5.084912127211e-2 6.359303662472e-2 6.010062092959e-2 5.626088446287e-2 5.484567343199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035135404892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138910020617e-1 4.984673018283e-1 4.655926154092e-1 7.786362815595e-1 4.647989404754e-1 4.764269771196e-1 1.750298615070e-1 5.017041434996e-1 4.706791341833e-2 2.682632631605e-2 6.533477918601e-3 3.157469814341e-2 4.858586563497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000243994669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762368417740e-1 5.179210204157e-1 4.453976734227e-1 7.533910056585e-1 4.466772456648e-1 4.994169736885e-1 1.829232147597e-1 5.090824335650e-1 4.652328163403e-2 3.431112580464e-2 2.273392302220e-3 3.773648415535e-2 4.835330182402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994862492590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774452145298e-1 5.180818861036e-1 4.529801896909e-1 7.500500268022e-1 4.350054509658e-1 4.991686171121e-1 1.830985067536e-1 5.123547855468e-1 4.735458457717e-2 3.312635545587e-2 3.408523194784e-3 3.577414901587e-2 4.701420284144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012856811917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912066987086e-1 5.111123612356e-1 4.415744841139e-1 7.548602232011e-1 4.689810247669e-1 5.163894169372e-1 1.854848581095e-1 4.793963548761e-1 4.977999466806e-2 3.512583499617e-2 5.341087266735e-3 2.776742542661e-2 4.583704761086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009768392538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945150944796e-1 5.095073614159e-1 4.432874358906e-1 7.567729153291e-1 4.617283959687e-1 5.155401030242e-1 1.825590766622e-1 4.831283778341e-1 4.997498991709e-2 3.383076752272e-2 5.009790576169e-3 2.846114063352e-2 4.545294328436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974728853064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889780330810e-1 5.873862448616e-1 3.950784758479e-1 5.768600908783e-1 3.830957432130e-1 5.438500740738e-1 2.945143622324e-1 5.262811834173e-1 5.062308764501e-2 5.784161040915e-2 6.447896594189e-2 5.437052549839e-2 5.137045596466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996057387462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797142807056e-1 5.166481783073e-1 4.571158420577e-1 7.514554283102e-1 4.454960693057e-1 4.981124751841e-1 1.857607344641e-1 4.961706544979e-1 4.850623579549e-2 3.535189509088e-2 3.994011125179e-3 3.249506913004e-2 4.523651348753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997878431723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817107536790e-1 5.158930962299e-1 4.466034821121e-1 7.607356187330e-1 4.524771958752e-1 4.970244365787e-1 1.787980028573e-1 5.014284356838e-1 4.647511922257e-2 3.222456553680e-2 3.565312785203e-3 3.381543528410e-2 4.712697714511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000424906536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789088617012e-1 5.185035491626e-1 4.467083574373e-1 7.603067224808e-1 4.572259202788e-1 5.005712405183e-1 1.750803555603e-1 4.980389280676e-1 4.647726046858e-2 3.452559074882e-2 2.328952486082e-3 3.373487401248e-2 4.801429361312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996149366489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824477754105e-1 5.164666009503e-1 4.530329155867e-1 7.618446344866e-1 4.405602032232e-1 4.993844561249e-1 1.732612002636e-1 5.049071257400e-1 4.769398105827e-2 3.514132256112e-2 1.992781088248e-3 3.279256798355e-2 4.662380201154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000873926573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828345849713e-1 5.151553254630e-1 4.497542464829e-1 7.675337432378e-1 4.465909355413e-1 4.959509160114e-1 1.728337684683e-1 5.052264300474e-1 4.619762434459e-2 3.511028856785e-2 2.335235570403e-3 3.354288073171e-2 4.780794713469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998013601365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850267129167e-1 5.147697019350e-1 4.486481887291e-1 7.658137795604e-1 4.499973664738e-1 5.073765095522e-1 1.671925406797e-1 4.952432386638e-1 4.855545153761e-2 3.569422602310e-2 2.054698690428e-3 3.237316938143e-2 4.526801722187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999955152921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854598844615e-1 5.141672100282e-1 4.454835659905e-1 7.687673092116e-1 4.522727006279e-1 5.084023844581e-1 1.681165243411e-1 4.937475614399e-1 4.861778743434e-2 3.579937113925e-2 1.815469178819e-3 3.193516111348e-2 4.537022349646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992418029814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787342115331e-1 5.174078124453e-1 4.509347918901e-1 7.476924945040e-1 4.429707283964e-1 5.043487206078e-1 1.871088553599e-1 4.978473100694e-1 4.891907570733e-2 3.563317283705e-2 3.229927486371e-3 3.187074658589e-2 4.572018239104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013914709335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910941723925e-1 5.107339091408e-1 4.787119832153e-1 7.489300828135e-1 4.409425741119e-1 4.659713776348e-1 1.940132453578e-1 5.215827679963e-1 4.573401778049e-2 2.495540123023e-2 7.370378486450e-3 3.555018285719e-2 4.832461631832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999884322295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764878859986e-1 5.189159729158e-1 4.464471217301e-1 7.608569764678e-1 4.462378847686e-1 5.024463801066e-1 1.762798969956e-1 5.058016586179e-1 4.731918793239e-2 3.342294457709e-2 2.126990085041e-3 3.599476479312e-2 4.754665730684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993525678294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793423596980e-1 5.188376123833e-1 4.490871971445e-1 7.450993612228e-1 4.458623090570e-1 4.995926491790e-1 1.842539546430e-1 5.071832744270e-1 4.703821854776e-2 3.263025465270e-2 4.220526516220e-3 3.311319267571e-2 4.726476814654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016258555531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988179781078e-1 5.051084267484e-1 4.919604588209e-1 7.422574871355e-1 4.482201964107e-1 4.543769402323e-1 1.998569779136e-1 5.143200640708e-1 4.523100163021e-2 2.497118712781e-2 9.012241238492e-3 3.474539899031e-2 4.738019710357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995731269744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761865399029e-1 5.190839916179e-1 4.481561360702e-1 7.439757524204e-1 4.416967152968e-1 5.062819131542e-1 1.896489238855e-1 5.035089826746e-1 4.851892129286e-2 3.577428737823e-2 4.118208050873e-3 3.283273778239e-2 4.594816021713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991178045259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757655416307e-1 5.215584675451e-1 4.400165366746e-1 7.490150493736e-1 4.430632859878e-1 5.067880335826e-1 1.786301213518e-1 5.114057342838e-1 4.781033415214e-2 3.284195687629e-2 2.599052072053e-3 3.373680448128e-2 4.794712724727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998345605931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749682845004e-1 5.202350099959e-1 4.508901088765e-1 7.502896084947e-1 4.378974392336e-1 5.006990489930e-1 1.800915168500e-1 5.142772826913e-1 4.719167128850e-2 3.225840788903e-2 2.740144200292e-3 3.884730312203e-2 4.795977979535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026265811295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061052082179e-1 5.001307747976e-1 4.799856576223e-1 7.739890184491e-1 4.523755048851e-1 4.645848797682e-1 1.795550104717e-1 5.074465843345e-1 4.590832019232e-2 2.639738421042e-2 6.959443361491e-3 3.521024817650e-2 4.761777680762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996799200549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788107266729e-1 5.182472861688e-1 4.475120023321e-1 7.579684897922e-1 4.465233226508e-1 5.013515028831e-1 1.790143447672e-1 5.040394346588e-1 4.686671647272e-2 3.404081065036e-2 2.506436404840e-3 3.244217992117e-2 4.747594717426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995380033839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814775708533e-1 5.170717148690e-1 4.464202736680e-1 7.589602442200e-1 4.476949049064e-1 5.038275666202e-1 1.762966866144e-1 5.011389582904e-1 4.780465068854e-2 3.358013173467e-2 2.995405958264e-3 3.159839006583e-2 4.651353534975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003437997175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840814626339e-1 5.150617811602e-1 4.552496302884e-1 7.519503476594e-1 4.452766959546e-1 4.995710096826e-1 1.788563641379e-1 5.048809807357e-1 4.816495131281e-2 3.302004826752e-2 3.500554497862e-3 3.726097200484e-2 4.656319883887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022170621282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030832962799e-1 5.031946627591e-1 4.870054817296e-1 7.552278143905e-1 4.525846466583e-1 4.592143191400e-1 1.910720050047e-1 5.097847501904e-1 4.523079006779e-2 2.488128239354e-2 8.300752334413e-3 3.506608268177e-2 4.752473765224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995605247661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811709983514e-1 5.167611676490e-1 4.510463984854e-1 7.548660517323e-1 4.463655194520e-1 5.023008373463e-1 1.791138630747e-1 4.995058814105e-1 4.821099025084e-2 3.475616381982e-2 3.080354740640e-3 3.225379248324e-2 4.617322886467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995015419190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819175858685e-1 5.173751223236e-1 4.488990262652e-1 7.622860675602e-1 4.503585055660e-1 4.991207359502e-1 1.709710784612e-1 5.023238514045e-1 4.683177303999e-2 3.275449366932e-2 2.131598872107e-3 3.253142594678e-2 4.751415426220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993257005606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792072285336e-1 5.184039992609e-1 4.508163221806e-1 7.514419958343e-1 4.480576281286e-1 4.962006988047e-1 1.815401955974e-1 5.036487308058e-1 4.724497155945e-2 3.215179737197e-2 4.096534284007e-3 3.378817095646e-2 4.665873228793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995669808895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799605673400e-1 5.166000870509e-1 4.634867883515e-1 7.464809231432e-1 4.452258797983e-1 4.896978786611e-1 1.903746976016e-1 4.975100388505e-1 4.796133864974e-2 3.417639907234e-2 5.841412120733e-3 3.315497276281e-2 4.519882549237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012567470993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906422590422e-1 5.112313081379e-1 4.784964655175e-1 7.561409819265e-1 4.496525786884e-1 4.640391592766e-1 1.878489612453e-1 5.137093517277e-1 4.525622636911e-2 2.560362931684e-2 7.311120905501e-3 3.442151416261e-2 4.821391467722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995810264580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794982563661e-1 5.179124861823e-1 4.457933099879e-1 7.518563921625e-1 4.509110930365e-1 5.058252651415e-1 1.796960204227e-1 4.991571711938e-1 4.786436165180e-2 3.449581705931e-2 3.108828187866e-3 3.352119450154e-2 4.617006868596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997612621582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812103084045e-1 5.170298203712e-1 4.470222131087e-1 7.677451864601e-1 4.512565351564e-1 5.041903200215e-1 1.703106727893e-1 4.968118208823e-1 4.838920313741e-2 3.369382634000e-2 2.115151529329e-3 3.165763060127e-2 4.617993277991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001360149958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769201351203e-1 5.190375832077e-1 4.540653142203e-1 7.562881453262e-1 4.490466514064e-1 4.924790578453e-1 1.827424638864e-1 5.036450108311e-1 4.601856868100e-2 3.541654161819e-2 3.761346698727e-3 3.401690691658e-2 4.792242420027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002551613888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836624291146e-1 5.152162392010e-1 4.491591197453e-1 7.586452084370e-1 4.531321007126e-1 4.959404214045e-1 1.768214980612e-1 5.030229831556e-1 4.636006121710e-2 3.337613326526e-2 3.172949536616e-3 3.628976552341e-2 4.775270451362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994857770988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765905873967e-1 5.192701003265e-1 4.433147393536e-1 7.507679813702e-1 4.397275856470e-1 5.092621519795e-1 1.812600294091e-1 5.071820517356e-1 4.835261018931e-2 3.442688439528e-2 2.725893077321e-3 3.529620328155e-2 4.668095282664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015936269299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967508206957e-1 5.078331962370e-1 4.382357397043e-1 7.571072574469e-1 4.722823700413e-1 5.141281733110e-1 1.874586003531e-1 4.797346288610e-1 4.812718605332e-2 3.440728989732e-2 5.681091058946e-3 2.699062317609e-2 4.719929246319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985378606770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881499647392e-1 5.868190810301e-1 3.874015312065e-1 5.857510794201e-1 3.928604869472e-1 5.482087725689e-1 2.959577718759e-1 5.170608304869e-1 5.153347474811e-2 6.048732151659e-2 6.047747974507e-2 5.662685981482e-2 5.404395267008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017669366063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922840969112e-1 5.099287385046e-1 4.791723739833e-1 7.500128993930e-1 4.473642110196e-1 4.673080869563e-1 1.929895503951e-1 5.139503370592e-1 4.559095646093e-2 2.496725306847e-2 7.413597731127e-3 3.863873706221e-2 4.804852751752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014196652977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899340711789e-1 5.131740270086e-1 4.717776907596e-1 7.655559616679e-1 4.349757175104e-1 4.744784343418e-1 1.732081688285e-1 5.257427496403e-1 4.671978947435e-2 2.591487010340e-2 4.232191204859e-3 3.897431794142e-2 4.950866331731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978404484210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924989489257e-1 5.868296723808e-1 3.806311672432e-1 5.775327946287e-1 3.939275482536e-1 5.511405073282e-1 2.936176067028e-1 5.216548149488e-1 5.028490601704e-2 6.054408100068e-2 6.489536930018e-2 5.193000399515e-2 5.291706348468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016386591540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946499000637e-1 5.081329023354e-1 4.421823421534e-1 7.574334928314e-1 4.776046735131e-1 5.097174910879e-1 1.899082731041e-1 4.760396167568e-1 4.694567547036e-2 3.393777568747e-2 6.613881620360e-3 2.618275240625e-2 4.703781451009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012658877776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915317188458e-1 5.091994843555e-1 4.588336347336e-1 7.601216324349e-1 4.529360182675e-1 5.013515621428e-1 1.864888107430e-1 4.901395430121e-1 4.865244548058e-2 3.144649925344e-2 6.740455194144e-3 2.912721160728e-2 4.608986170553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995087455516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763172216747e-1 5.198642615799e-1 4.372139911425e-1 7.522285510014e-1 4.526516127084e-1 5.066584829322e-1 1.776159942329e-1 5.071678689761e-1 4.610651155753e-2 3.366699822233e-2 2.530552538770e-3 3.400074735982e-2 4.906466158995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995784402094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772823518849e-1 5.187488131931e-1 4.381702711032e-1 7.563185257150e-1 4.565399371371e-1 5.056159857352e-1 1.772472270119e-1 5.020242740266e-1 4.582187691387e-2 3.365556418081e-2 3.022485831333e-3 3.279561393259e-2 4.854147542805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015891079429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983811592858e-1 5.084172335154e-1 4.622521141249e-1 7.545416663230e-1 4.543049814146e-1 5.088830030331e-1 1.815350131203e-1 4.845343260331e-1 4.991044352128e-2 3.492673843098e-2 4.960952749540e-3 2.782344138827e-2 4.542000648905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036612732529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.098178060659e-1 5.051269936616e-1 4.704636438978e-1 7.620557154409e-1 4.932924795442e-1 4.975953064788e-1 1.814992620637e-1 4.557134405169e-1 4.902122206170e-2 2.989583563171e-2 1.159840200151e-2 2.456372721442e-2 4.596889794951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975601884049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925364608649e-1 5.883672073239e-1 4.016335278113e-1 5.606370786049e-1 3.966965369008e-1 5.141062675310e-1 2.875794118249e-1 5.563525483126e-1 5.153622158538e-2 4.753201691420e-2 6.720483125258e-2 6.305319848956e-2 4.836657663318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995497196536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958838704899e-1 5.848172833370e-1 3.846656438995e-1 5.966869772108e-1 4.016664523976e-1 5.116561382610e-1 2.901063920822e-1 5.452593685433e-1 5.868028344849e-2 6.210073551812e-2 5.492918078355e-2 5.994881977084e-2 4.909605079396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024411530910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011360580680e-1 5.063722785055e-1 4.624823744854e-1 7.569077316961e-1 4.559068532033e-1 5.045436810918e-1 1.805324118220e-1 4.913600648574e-1 4.959207228610e-2 3.424278015226e-2 4.020597817889e-3 2.991034821855e-2 4.740427870608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991358460460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986249144722e-1 5.808357536518e-1 3.996229130863e-1 5.985514161227e-1 3.792080454737e-1 5.370846017851e-1 2.952038847223e-1 5.220664353119e-1 5.271189018476e-2 5.656036150915e-2 5.660374232492e-2 5.971620664772e-2 5.456829516753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978417877534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879557570640e-1 5.890982322032e-1 3.837259359037e-1 5.547197715325e-1 4.181171229826e-1 5.452311762956e-1 3.034191605748e-1 5.117693912349e-1 4.684643777056e-2 6.360562390960e-2 6.921526834133e-2 5.137605402046e-2 5.333794570060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020394376823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004227159471e-1 5.051489789647e-1 4.681818795335e-1 7.642514263831e-1 4.526895051265e-1 4.750499628506e-1 1.818375697365e-1 5.101778884705e-1 4.602606143607e-2 2.641491829098e-2 5.686265692265e-3 3.544681793344e-2 4.906038645804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994347103716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775411367977e-1 5.181993745543e-1 4.557332532973e-1 7.532256571652e-1 4.423971972700e-1 4.956072215307e-1 1.811564881343e-1 5.055278098902e-1 4.774572719829e-2 3.089770007705e-2 3.564113802234e-3 3.625208420331e-2 4.649933979494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978570867772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872017007386e-1 5.900336525573e-1 3.863158792638e-1 5.616317739516e-1 4.154414992483e-1 5.474468579508e-1 2.935368138138e-1 5.175860783974e-1 4.721036108958e-2 6.114241664019e-2 6.683902166596e-2 5.062398053207e-2 5.356083192231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996819738598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.035329571808e-1 5.791380433852e-1 4.024683579924e-1 5.954220420547e-1 3.952560243109e-1 5.316438551159e-1 2.938835971894e-1 5.144955160440e-1 5.134005409554e-2 5.788473388868e-2 5.872062014569e-2 5.853745464774e-2 5.449648254742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018774957318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017087353969e-1 5.038541135304e-1 4.959636984142e-1 7.520575844753e-1 4.499584332742e-1 4.482335050902e-1 1.927340110254e-1 5.136478251655e-1 4.510245233089e-2 2.430432088950e-2 8.187255696363e-3 3.558329625970e-2 4.743972576982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995497049333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851090115659e-1 5.156517826701e-1 4.523261501034e-1 7.538637320523e-1 4.492356005816e-1 4.943697334536e-1 1.784291728379e-1 5.036858057987e-1 4.681705052774e-2 3.180114608301e-2 3.589710809445e-3 3.359479433938e-2 4.702335851040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974775093641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835300138831e-1 5.924975498525e-1 3.984081740735e-1 5.595366636013e-1 3.950774370804e-1 5.422788886416e-1 2.978943199164e-1 5.266307629695e-1 4.820812570994e-2 5.833846579789e-2 6.738172499238e-2 5.305038401962e-2 5.194258310289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027629501540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042102137535e-1 5.075496038380e-1 4.391258459961e-1 7.660665475055e-1 5.071776803293e-1 5.153416685027e-1 1.771991583673e-1 4.511263090948e-1 4.848416584948e-2 3.137945159089e-2 1.031270116454e-2 2.361468386914e-2 4.604147167903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994609589399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784682282570e-1 5.174398104141e-1 4.559540003918e-1 7.452513168082e-1 4.400563893450e-1 5.052492636720e-1 1.874026946474e-1 4.984473951790e-1 4.968941048391e-2 3.544277323412e-2 3.418377735030e-3 3.252419641710e-2 4.526573281397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990797845504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781030744419e-1 5.187868450545e-1 4.486967807464e-1 7.516792372639e-1 4.452889651758e-1 5.023980777071e-1 1.784625063503e-1 5.039123592871e-1 4.759218917075e-2 3.310108771797e-2 3.299700828260e-3 3.305328228825e-2 4.642373947195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034329498473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.182190048560e-1 4.968596932449e-1 4.709122239353e-1 7.505427182152e-1 4.818723464441e-1 4.904588903972e-1 1.997906808705e-1 4.658991874206e-1 4.810227175114e-2 2.687398583810e-2 1.260951681807e-2 2.740358996302e-2 4.478538871914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984993367022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816436355703e-1 5.889937922591e-1 3.942134567781e-1 5.819869891477e-1 3.938264184146e-1 5.364753366514e-1 3.040236774792e-1 5.153031204611e-1 5.064328921271e-2 6.206001711825e-2 5.966160090593e-2 5.963995691247e-2 5.652207611075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021380654313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037689623375e-1 5.039429227415e-1 4.764546620735e-1 7.554676286532e-1 4.571142712240e-1 4.668246236645e-1 1.881584239951e-1 5.073776578593e-1 4.576568278847e-2 2.616607591745e-2 6.641585672977e-3 3.532245755351e-2 4.837569983236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018038893484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987557489126e-1 5.054859909242e-1 4.687126872643e-1 7.539098804091e-1 4.491670024978e-1 4.902276312062e-1 1.944995795558e-1 4.951015033495e-1 4.788620168477e-2 3.030854349593e-2 6.893316251638e-3 3.126206067893e-2 4.582874725297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011488491851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918730961592e-1 5.096004915688e-1 4.592544023617e-1 7.528704568035e-1 4.478995444622e-1 4.957804335478e-1 1.950100696482e-1 4.957108995065e-1 4.801529468766e-2 3.069056001517e-2 7.310802640826e-3 3.125482567492e-2 4.621761477471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992736038527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953610694455e-1 5.810972597739e-1 3.960750434887e-1 5.885185304711e-1 3.986628212842e-1 4.797054219029e-1 2.995912648512e-1 5.654504331518e-1 5.429740312906e-2 5.153142054259e-2 6.479817048295e-2 6.575598927619e-2 5.189121072732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995181798922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047937778072e-1 5.774699800185e-1 4.011908951630e-1 5.938927465394e-1 4.056119943299e-1 4.744586292539e-1 2.979634090109e-1 5.550527497846e-1 5.476686642504e-2 5.189563823937e-2 6.334838187054e-2 6.417431226922e-2 5.056241821052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008692803257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910372852739e-1 5.103808938542e-1 4.569554095607e-1 7.512177847206e-1 4.446193444350e-1 4.993580090992e-1 1.951083186487e-1 4.955155095786e-1 4.869686657244e-2 3.234248015606e-2 6.475915073721e-3 3.102772877682e-2 4.595725750733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015256734801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898288689818e-1 5.121240796652e-1 4.665105308598e-1 7.567547236203e-1 4.426411903804e-1 4.797108095210e-1 1.840827215975e-1 5.213569857686e-1 4.618029633197e-2 2.626323888573e-2 4.995954162334e-3 3.581979864349e-2 4.898753638249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998548417825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768414323393e-1 5.198427381629e-1 4.330016199556e-1 7.567426163532e-1 4.482378464870e-1 5.109957509746e-1 1.786238175831e-1 5.066917989674e-1 4.719528949540e-2 3.417704362304e-2 2.536001311373e-3 3.519318590863e-2 4.846927666305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995231718091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759151122352e-1 5.203981268499e-1 4.463278718025e-1 7.519356193039e-1 4.430466894914e-1 5.000804766735e-1 1.809104356148e-1 5.092403011269e-1 4.665205002246e-2 3.371133669153e-2 3.339049938593e-3 3.508269889854e-2 4.859194944145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016285097659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955814768784e-1 5.080336682459e-1 4.651680488752e-1 7.625858131021e-1 4.441253762785e-1 4.801019094043e-1 1.807781747567e-1 5.180672380587e-1 4.605058197715e-2 2.669956892715e-2 4.745802586305e-3 3.543495997175e-2 4.891247859687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995122860824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745649037523e-1 5.211303041344e-1 4.450870615274e-1 7.515091869033e-1 4.431249892432e-1 5.092504972024e-1 1.789054607977e-1 5.061651696978e-1 4.835852341161e-2 3.423560040233e-2 2.361176714841e-3 3.341804857960e-2 4.701193845665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992992486087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761037277530e-1 5.197674908975e-1 4.461073970749e-1 7.516084937529e-1 4.372457171936e-1 5.032283743944e-1 1.792532539690e-1 5.145781314107e-1 4.750639154152e-2 3.322794743951e-2 2.674203907097e-3 3.408059953105e-2 4.761075722121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996905240193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791715726118e-1 5.172549326442e-1 4.468550309886e-1 7.623035285586e-1 4.426124157764e-1 5.025883877759e-1 1.742040905336e-1 5.076213299124e-1 4.701992521631e-2 3.307553383905e-2 2.028523860757e-3 3.475113000290e-2 4.741883847296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997590044059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806591920341e-1 5.173722468746e-1 4.436945430498e-1 7.618327885402e-1 4.447207861506e-1 5.073400161039e-1 1.713004598813e-1 5.072135076602e-1 4.691553271147e-2 3.285831398263e-2 1.639086888198e-3 3.428384822219e-2 4.775972196014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020154808666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986943217342e-1 5.061743301494e-1 4.671321158440e-1 7.627482300641e-1 4.543951576838e-1 5.012718802102e-1 1.801666496126e-1 4.855050824367e-1 4.975607433449e-2 3.464879586674e-2 5.256617521417e-3 2.865862205078e-2 4.574693115779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993271803536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759607584708e-1 5.190000960716e-1 4.361116906013e-1 7.527908164909e-1 4.536770454036e-1 5.116767412498e-1 1.810458016355e-1 4.981861892797e-1 4.717130962794e-2 3.569299886999e-2 2.997903584983e-3 3.162636271228e-2 4.733408953770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017177479629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992129185511e-1 5.058206382113e-1 4.549425459345e-1 7.499490171737e-1 4.803802696934e-1 5.057527822356e-1 1.916133570677e-1 4.683673412619e-1 4.746777833889e-2 3.259815416746e-2 7.292602021921e-3 2.787855773182e-2 4.590151723932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997000701247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018654783575e-1 5.800136541598e-1 3.935901515377e-1 6.064538774469e-1 3.932888370273e-1 5.078551558516e-1 2.915068419076e-1 5.412724641381e-1 5.957682535869e-2 6.348293262831e-2 5.373946732065e-2 5.461975636781e-2 4.973525914460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016896974919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931792463764e-1 5.113509816087e-1 4.663595061410e-1 7.501891067996e-1 4.671010250937e-1 4.980513760385e-1 1.881887746454e-1 4.803426125071e-1 4.796164462579e-2 3.346073536595e-2 7.127258005706e-3 2.705967701873e-2 4.652503069265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984759802869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926148908431e-1 5.851926862639e-1 4.130328574567e-1 5.667630134295e-1 3.946863361847e-1 5.041888779593e-1 2.959850964680e-1 5.514838796110e-1 5.303511944878e-2 5.049640016066e-2 6.658058621731e-2 6.403597290990e-2 4.666408591648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996808416254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025614455616e-1 5.793237496298e-1 4.010192977505e-1 6.007644369337e-1 3.921972811125e-1 5.085296867424e-1 2.904868914695e-1 5.420000407976e-1 5.770245298685e-2 6.027826176129e-2 5.720498013582e-2 5.602978513511e-2 4.871010623689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017012692523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987745603493e-1 5.052893547015e-1 4.570705426916e-1 7.492813337193e-1 4.842719107424e-1 5.038324240933e-1 1.940037306960e-1 4.638376206901e-1 4.729838765542e-2 3.260697301787e-2 8.128822791566e-3 2.732124268633e-2 4.529578868804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994243500023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821069707285e-1 5.169490315575e-1 4.496396352234e-1 7.582916333604e-1 4.435948102455e-1 5.020419696785e-1 1.738217156011e-1 5.068927232687e-1 4.728623635903e-2 3.165830073656e-2 2.425745867061e-3 3.234824608034e-2 4.718648131676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992353421633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779291861809e-1 5.186022696006e-1 4.374940837539e-1 7.514202901913e-1 4.493222527303e-1 5.076203526916e-1 1.816250428006e-1 5.044579206435e-1 4.607992751790e-2 3.303011712803e-2 3.104063245843e-3 3.299227816546e-2 4.867563698270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995078170328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802056921207e-1 5.183924592640e-1 4.407203697931e-1 7.512957468229e-1 4.549330246470e-1 5.050404453042e-1 1.789837355354e-1 5.015180298192e-1 4.580392480426e-2 3.342239666532e-2 3.439391598791e-3 3.269494094937e-2 4.862801300408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994441519390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786793202235e-1 5.183224613568e-1 4.490572084727e-1 7.556244381062e-1 4.421761146681e-1 5.065396161361e-1 1.764205654234e-1 5.031459626734e-1 4.818339297336e-2 3.367318410643e-2 2.621791093314e-3 3.331543724357e-2 4.668202691288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994336352848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835641184904e-1 5.161230850299e-1 4.484183120163e-1 7.617981980539e-1 4.467774423336e-1 4.988605160408e-1 1.716409363624e-1 5.058609356790e-1 4.664478612877e-2 3.240959881234e-2 2.092666116576e-3 3.247003550472e-2 4.767572227911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995340229474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815536688108e-1 5.170729528330e-1 4.451867269414e-1 7.602471651388e-1 4.477278272331e-1 5.066346492616e-1 1.721753723621e-1 5.037904852235e-1 4.742871435026e-2 3.231761770768e-2 1.708973820743e-3 3.222937238568e-2 4.726670340507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994914012062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806085929077e-1 5.170046250288e-1 4.487645668156e-1 7.567730618773e-1 4.477052919362e-1 5.027017098602e-1 1.774546784366e-1 5.006915646674e-1 4.772630145176e-2 3.273429665986e-2 2.711035583070e-3 3.349971564297e-2 4.653857119441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019270542448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006438600487e-1 5.062070447712e-1 4.801654344615e-1 7.542341505792e-1 4.500665053569e-1 4.656282457530e-1 1.859103372389e-1 5.142681794421e-1 4.545915537874e-2 2.521856229558e-2 6.098822461355e-3 3.655149250713e-2 4.881875215378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996612446775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780390486183e-1 5.189082702033e-1 4.441239996702e-1 7.555110388879e-1 4.484048731289e-1 5.063280462586e-1 1.778126049105e-1 5.028996138714e-1 4.814367993217e-2 3.356390521388e-2 2.525888253815e-3 3.366193225444e-2 4.668954557136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994892884985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816537407427e-1 5.167737462150e-1 4.502510068499e-1 7.582188766496e-1 4.435286816699e-1 5.014344402945e-1 1.760724598347e-1 5.032791690394e-1 4.790140852463e-2 3.345814427391e-2 2.681333189181e-3 3.307900907030e-2 4.656086863097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019864537359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004343439750e-1 5.062504752164e-1 4.538261605663e-1 7.564832924460e-1 4.830189764416e-1 4.988216558391e-1 1.859665476795e-1 4.737050295236e-1 4.698789878561e-2 3.304702307691e-2 6.367328668727e-3 2.809317832026e-2 4.686262681996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994787260278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966629520913e-1 5.839851342928e-1 3.909401267934e-1 5.890029830830e-1 4.095343745892e-1 5.370876309231e-1 2.931324240563e-1 5.101406309815e-1 4.947891264332e-2 6.317601371563e-2 5.918549018041e-2 5.688948630210e-2 5.557110062604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997141545070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757051730036e-1 5.200470968125e-1 4.502356847235e-1 7.578647605010e-1 4.439260433395e-1 4.982918816630e-1 1.794430554921e-1 5.053061892099e-1 4.761204824770e-2 3.403267238238e-2 2.400505694953e-3 3.511064021973e-2 4.716579378029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008884570096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889476122044e-1 5.136462444627e-1 4.758812496284e-1 7.547906871832e-1 4.434261771566e-1 4.659011891449e-1 1.843229222987e-1 5.204297266527e-1 4.570105427906e-2 2.515532662864e-2 6.327380914885e-3 3.547600249511e-2 4.887899704702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972303638033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942520393782e-1 5.869701559413e-1 4.015471159714e-1 5.732668580253e-1 3.856065724119e-1 5.422841692482e-1 2.847334446207e-1 5.268951383048e-1 4.995377841603e-2 5.552624656945e-2 6.333530210624e-2 5.701912140787e-2 5.091369563206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036280592150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.174835782956e-1 4.967400785175e-1 4.728145540792e-1 7.687477603225e-1 4.709828872707e-1 4.708947443241e-1 1.828682093872e-1 4.955371173176e-1 4.621077385961e-2 2.678115345354e-2 9.362970011273e-3 2.951925132518e-2 4.833751398613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022130086754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922293608052e-1 5.107484833780e-1 4.477626515543e-1 7.682010429683e-1 4.704177114232e-1 5.012840403402e-1 1.765963121693e-1 4.889229109691e-1 4.727740864295e-2 3.665386255572e-2 5.070465674550e-3 2.889502552007e-2 4.807081075320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006234749915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818218131330e-1 5.146404042141e-1 4.437476188875e-1 7.724327556895e-1 4.522456185870e-1 5.008999198128e-1 1.731771958338e-1 5.010568103473e-1 4.657490284435e-2 3.434391565060e-2 1.669142360570e-3 3.579404031637e-2 4.783061223862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000100183489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793924230336e-1 5.165195783201e-1 4.475424713618e-1 7.524456073678e-1 4.536064629890e-1 4.987315100218e-1 1.839917627865e-1 4.999265568764e-1 4.668591772883e-2 3.506740497243e-2 3.290193670007e-3 3.555464398530e-2 4.734565037536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992817137307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782640146799e-1 5.195028983709e-1 4.472362068726e-1 7.513013168587e-1 4.425928651610e-1 5.078174203241e-1 1.786907791902e-1 5.015335530294e-1 4.908754444091e-2 3.371907722499e-2 2.489327159624e-3 3.431891573610e-2 4.626321825826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982936351614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898945804355e-1 5.862222059600e-1 3.857571156604e-1 5.928037507347e-1 3.901453754072e-1 5.470317259628e-1 2.877983965435e-1 5.222371283559e-1 5.063020372226e-2 6.081574205469e-2 5.806112497258e-2 5.673108916428e-2 5.480791264052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983561598553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918827103604e-1 5.870172249629e-1 3.907364360476e-1 5.759923367170e-1 3.924163250710e-1 5.470900606806e-1 2.928478459840e-1 5.231313296443e-1 5.017676041222e-2 5.966190206427e-2 6.544899098263e-2 5.532038542221e-2 5.183929020401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014773013112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927173894338e-1 5.112313056834e-1 4.738437332354e-1 7.619458957619e-1 4.461892029401e-1 4.689631569122e-1 1.810615207981e-1 5.179339232405e-1 4.628294336606e-2 2.519524168086e-2 5.546424425094e-3 3.517589547582e-2 4.868638015899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996433791142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787329708398e-1 5.180594055985e-1 4.472444938060e-1 7.544184210436e-1 4.471584659725e-1 5.046395743828e-1 1.784214441275e-1 5.036628031155e-1 4.783892335995e-2 3.320452991236e-2 2.500910896103e-3 3.387285460186e-2 4.667899348523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997505767180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788111380710e-1 5.184274747143e-1 4.418442191702e-1 7.578121348513e-1 4.440248396465e-1 5.077780665670e-1 1.759916883390e-1 5.091074157081e-1 4.715824247542e-2 3.296446194920e-2 1.922136515889e-3 3.347192195111e-2 4.819202722075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011933077229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917127647378e-1 5.106672168379e-1 4.425023784268e-1 7.559439521287e-1 4.710887684801e-1 5.119099170898e-1 1.832635088050e-1 4.835280574662e-1 4.787572630291e-2 3.328727012728e-2 5.196484705205e-3 2.797740400951e-2 4.697962811141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994684830786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794925819088e-1 5.183681586042e-1 4.500859534392e-1 7.544044333999e-1 4.400787785474e-1 5.066747685816e-1 1.764336268092e-1 5.048439716857e-1 4.838082696593e-2 3.351616627943e-2 2.636550176892e-3 3.328049494889e-2 4.648851943850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994108175565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818150289307e-1 5.175490303203e-1 4.415241395641e-1 7.509969946141e-1 4.534041398554e-1 5.033677049891e-1 1.792717040115e-1 5.026579144319e-1 4.569333701677e-2 3.310422952642e-2 3.439724727319e-3 3.267562685316e-2 4.860860072447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976780423616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935254053495e-1 5.861086682318e-1 4.284469630317e-1 5.537115004194e-1 3.892799850942e-1 4.958825034778e-1 2.959511078953e-1 5.570578620872e-1 5.073253971625e-2 4.505727365644e-2 7.061628120514e-2 6.375970745587e-2 4.665062599584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017127255208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936679730063e-1 5.108210652659e-1 4.640165490314e-1 7.535826156273e-1 4.653286203198e-1 4.990152341365e-1 1.861920167705e-1 4.827594439840e-1 4.759643654762e-2 3.215604499442e-2 7.111427566507e-3 2.821486207744e-2 4.666496587999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997975895504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756644089491e-1 5.199562595808e-1 4.452843224403e-1 7.589897280778e-1 4.432116837999e-1 5.063734348383e-1 1.756971257927e-1 5.084399978545e-1 4.768195775959e-2 3.458126617256e-2 1.772577910132e-3 3.270713496431e-2 4.761599736394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001772240374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807620904834e-1 5.158722738310e-1 4.512741315504e-1 7.636474805038e-1 4.429934380265e-1 5.026839206138e-1 1.769658366198e-1 5.029925917310e-1 4.805664359142e-2 3.494073020994e-2 2.479421973976e-3 3.288452127078e-2 4.621915996843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995683457773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775895071303e-1 5.183209411672e-1 4.397515642392e-1 7.533454887255e-1 4.513491949868e-1 5.096735424192e-1 1.805151362452e-1 4.992744075795e-1 4.754384238860e-2 3.569230234740e-2 3.010258358066e-3 3.262578769272e-2 4.699148449302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019044078814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961181630115e-1 5.070203089381e-1 4.641574866412e-1 7.678285525268e-1 4.495858339865e-1 5.034418520851e-1 1.789743227577e-1 4.884726742572e-1 4.965392687125e-2 3.346880425120e-2 5.640340986175e-3 2.913522231629e-2 4.554659018462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002331077302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825401224445e-1 5.161903530556e-1 4.529799344278e-1 7.624345796271e-1 4.399922961833e-1 5.067713103465e-1 1.725885604389e-1 5.028439043250e-1 4.939494197333e-2 3.661802437413e-2 1.736428070501e-3 3.282110406799e-2 4.541951796723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997168248002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764469457482e-1 5.193151164520e-1 4.452077854379e-1 7.587245172599e-1 4.460168743926e-1 5.034227211533e-1 1.750506409026e-1 5.076695442799e-1 4.707127250911e-2 3.570292407700e-2 2.034609325936e-3 3.278644628058e-2 4.771885018333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015191007282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913700086492e-1 5.110728589799e-1 4.453331069067e-1 7.555578588667e-1 4.766378648430e-1 5.093538154907e-1 1.840892174966e-1 4.797903237627e-1 4.775629623191e-2 3.377269723535e-2 5.976449240376e-3 2.735239094009e-2 4.712811863904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998844172745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790321157190e-1 5.180299504707e-1 4.419855549785e-1 7.599476799324e-1 4.464907212760e-1 5.061633879780e-1 1.756812514672e-1 5.072910333237e-1 4.677913269117e-2 3.363539433142e-2 1.906084160666e-3 3.362870677294e-2 4.827315964321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998343462284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809146250741e-1 5.165975657856e-1 4.422225057757e-1 7.621162186735e-1 4.493162496490e-1 5.057960344612e-1 1.731610036749e-1 5.052340185934e-1 4.696981967039e-2 3.340608482378e-2 1.905182188981e-3 3.315088738724e-2 4.755326652642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998747010357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803136299043e-1 5.172072725897e-1 4.455482686730e-1 7.576067984939e-1 4.414443429914e-1 5.051831025097e-1 1.775769260134e-1 5.099164084214e-1 4.772632359807e-2 3.218836939338e-2 2.293947525870e-3 3.445340014837e-2 4.728822009468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988701122362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911579733246e-1 5.858282087205e-1 4.005956548755e-1 5.917233118539e-1 3.843171572271e-1 5.377328498294e-1 2.914493309637e-1 5.226954314485e-1 5.142467315324e-2 5.888481017333e-2 5.793494179679e-2 6.078916540357e-2 5.416761359141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974539434950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923033097541e-1 5.872650821624e-1 3.796594886546e-1 5.760597794085e-1 4.023466249164e-1 5.521699684202e-1 2.857077925633e-1 5.224554525926e-1 4.818377491812e-2 6.094853306033e-2 6.454719608218e-2 5.033004827702e-2 5.256238414002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015704407781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923347300792e-1 5.097578081275e-1 4.637822686239e-1 7.677971707687e-1 4.483328951384e-1 4.789909223033e-1 1.768885217637e-1 5.168032376590e-1 4.649367459901e-2 2.644843269488e-2 4.295360073846e-3 3.443378115440e-2 4.934560479504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995832645126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760176690150e-1 5.195427842691e-1 4.504826835229e-1 7.533019606568e-1 4.445004510123e-1 4.996259417646e-1 1.789760793769e-1 5.069273870065e-1 4.743385006417e-2 3.491063942354e-2 2.585853365649e-3 3.450536930498e-2 4.702197634396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022537819854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001870891544e-1 5.060854416706e-1 4.608916123524e-1 7.644310694580e-1 4.560113837131e-1 4.817003275541e-1 1.766063071290e-1 5.125963568450e-1 4.639354053011e-2 2.695806213060e-2 3.630909282201e-3 3.698586070009e-2 5.005985933426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016324064914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976527166300e-1 5.078622447006e-1 4.425181264291e-1 7.650715984291e-1 4.688985451269e-1 5.104295438874e-1 1.764655876016e-1 4.851427464269e-1 4.860925307768e-2 3.335462410352e-2 3.706750754186e-3 2.943329293559e-2 4.717903481113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997482487472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789784375755e-1 5.176298994196e-1 4.479170958675e-1 7.615913620721e-1 4.396643385897e-1 5.063979332121e-1 1.761094414117e-1 5.051678383670e-1 4.852911542062e-2 3.425695400485e-2 2.203232699874e-3 3.284604741098e-2 4.619079142055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998396685856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792164060564e-1 5.177240491406e-1 4.404942226982e-1 7.628443183088e-1 4.493647480115e-1 5.051622312413e-1 1.725483368608e-1 5.072025391877e-1 4.680089969438e-2 3.464605772214e-2 1.715633399508e-3 3.257316247123e-2 4.810408106343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984730649000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862851760312e-1 5.865988751744e-1 4.040098936549e-1 5.894279214343e-1 3.842210483689e-1 5.329995200585e-1 2.969537701088e-1 5.199806606641e-1 5.177691602840e-2 5.914285520558e-2 5.850277376457e-2 6.058743176151e-2 5.424380674441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013697018668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969749784802e-1 5.075039541292e-1 4.507890195870e-1 7.559082562440e-1 4.675500511193e-1 5.024338429172e-1 1.835779878163e-1 4.864542060785e-1 4.739215825234e-2 3.275395054385e-2 5.180159543595e-3 2.964627763526e-2 4.753217632154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992471251410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770454025439e-1 5.197077349714e-1 4.422368861864e-1 7.530921407784e-1 4.449814640498e-1 5.080395710271e-1 1.786004130607e-1 5.055148199695e-1 4.792478420379e-2 3.314122266594e-2 2.634001704432e-3 3.271262965037e-2 4.684018059834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992820619520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766728008511e-1 5.187899282149e-1 4.500538430454e-1 7.540487764602e-1 4.363816867987e-1 5.016183288478e-1 1.799534056062e-1 5.121147247675e-1 4.782529635867e-2 3.232915839607e-2 2.680062243555e-3 3.344509019041e-2 4.690751773967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017117856009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966344420965e-1 5.080917181751e-1 4.452609283879e-1 7.513029023786e-1 4.819537243432e-1 5.083425804144e-1 1.895021672634e-1 4.745813405347e-1 4.724962467753e-2 3.373228495058e-2 7.166592112389e-3 2.646909149242e-2 4.683045918257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976616079127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898564266641e-1 5.864398707490e-1 3.843114181914e-1 5.662864892965e-1 4.119190839545e-1 5.469568669374e-1 2.981624325954e-1 5.136990149382e-1 4.799158520535e-2 6.153851362750e-2 6.719417006129e-2 5.074385936567e-2 5.151634754093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015469089431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938001660513e-1 5.099123140224e-1 4.652515649868e-1 7.608627057503e-1 4.460297986675e-1 4.797149333485e-1 1.786659669803e-1 5.191338630983e-1 4.658851190843e-2 2.629142941695e-2 4.770928016693e-3 3.553531433230e-2 4.891159285141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997397688151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795365608026e-1 5.182346707588e-1 4.434953868114e-1 7.558907477156e-1 4.431583310060e-1 5.067406245966e-1 1.791423059675e-1 5.049398903497e-1 4.813800754119e-2 3.336425443348e-2 2.739082008296e-3 3.493380667191e-2 4.708401948776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994441728644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783909904712e-1 5.186565326368e-1 4.449784872862e-1 7.599036242560e-1 4.459553596274e-1 5.072136608127e-1 1.728400080368e-1 5.051092287114e-1 4.752937478433e-2 3.224087082943e-2 1.815850637028e-3 3.264939175721e-2 4.715834879775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999239421831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806543667124e-1 5.170639033981e-1 4.484430202098e-1 7.582978530580e-1 4.466265109588e-1 5.007392149394e-1 1.782574398324e-1 5.054626108543e-1 4.673152671242e-2 3.268731710602e-2 2.754380979231e-3 3.362959144716e-2 4.789168562272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999564269619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815364057764e-1 5.161545655759e-1 4.538502835873e-1 7.551301498444e-1 4.435752568474e-1 4.961710767995e-1 1.801202467510e-1 5.074952631022e-1 4.731398901685e-2 3.258615666234e-2 3.489365420868e-3 3.504369422027e-2 4.709781601428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018226672986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971193315338e-1 5.071900257049e-1 4.835612783432e-1 7.511520298498e-1 4.480504203293e-1 4.617342159548e-1 1.896869679635e-1 5.181218405468e-1 4.523626282459e-2 2.486911860579e-2 7.031886841375e-3 3.619256847015e-2 4.828072601743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993618498430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795438942051e-1 5.183760894306e-1 4.402703074326e-1 7.501376214692e-1 4.476259427797e-1 5.047303037125e-1 1.796886453605e-1 5.081065783733e-1 4.609874029210e-2 3.278491906276e-2 2.857482769648e-3 3.437039996904e-2 4.902757357327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994652699748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795225162429e-1 5.180718777815e-1 4.467678259773e-1 7.588334701285e-1 4.410016964780e-1 5.065690257625e-1 1.730711311856e-1 5.086878409848e-1 4.788750174276e-2 3.234630121625e-2 1.980267063659e-3 3.297187737909e-2 4.694136780529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998255314769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810547016605e-1 5.163693014331e-1 4.525697161250e-1 7.588275537932e-1 4.456437770882e-1 5.003249982434e-1 1.771315622252e-1 5.027274948286e-1 4.781514332336e-2 3.215932329172e-2 2.874285979464e-3 3.437714497262e-2 4.638031180498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997498483136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808515392245e-1 5.170877061306e-1 4.447970661283e-1 7.580673996981e-1 4.447727491737e-1 5.046963017835e-1 1.766743619123e-1 5.079793901879e-1 4.720099362369e-2 3.195512051566e-2 2.837913243079e-3 3.321051152110e-2 4.736742999376e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997826033602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214373883406e0 4.010162825371e-1 1.175541620152e0 1.137464905425e0 1.875567680602e0 1.414240569704e-1 7.540277071849e-2 -7.061402743953e-2 5.202169948011e-3 1.679779881280e-2 1.252679764786e-2 9.579554485883e-3 3.542540337187e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991592237678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212666446186e0 4.016082149357e-1 1.692458438159e0 1.130746062421e0 1.356617148093e0 -1.381547378265e-2 7.458669356104e-2 8.937196086787e-2 3.973754449404e-3 1.126540446025e-2 1.255070797475e-2 1.478650673785e-2 4.776373615108e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982875812802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200599454299e0 4.089680632070e-1 1.698406949467e0 1.128469518983e0 1.340598400549e0 -1.253828228922e-2 7.524075192050e-2 9.558709676757e-2 3.857559826482e-3 1.136085732761e-2 1.279163982418e-2 1.500347151849e-2 4.530331401282e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989370366627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201110046405e0 4.082350206741e-1 1.160856719849e0 1.141968338296e0 1.868924561008e0 1.475101147281e-1 7.864585330575e-2 -6.623582408835e-2 5.237745248807e-3 1.726902017879e-2 1.253862188991e-2 9.811749521194e-3 3.498399611222e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995092931113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224653368374e0 3.954736670897e-1 1.692390314158e0 1.139436076402e0 1.349088187614e0 -1.433070219612e-2 7.407653378053e-2 8.737325493213e-2 3.972827366773e-3 1.108088302026e-2 1.251635530584e-2 1.465699521004e-2 4.705170056832e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987377633119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206264487717e0 4.049243418523e-1 1.695325982445e0 1.126239438463e0 1.346304769559e0 -1.192077034395e-2 7.690025807704e-2 9.540294779269e-2 4.177066801858e-3 1.123475322508e-2 1.287285421520e-2 1.484025058848e-2 4.811252725578e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995917812608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228575101087e0 3.937777953465e-1 1.171896260769e0 1.140201305242e0 1.869952074735e0 1.390713203551e-1 7.398503437725e-2 -6.837073273773e-2 4.968128365952e-3 1.649101805366e-2 1.257048465688e-2 9.129743753085e-3 3.670278604719e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993220913588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217753226485e0 4.010825290934e-1 1.658971566821e0 1.125443159508e0 1.393909807149e0 -5.102957103728e-3 7.625136047218e-2 7.696658932089e-2 3.739193092284e-3 1.149728117955e-2 1.242551044675e-2 1.548603383527e-2 4.797613289317e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951970056158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160659024655e0 4.308262591066e-1 1.126519642903e0 1.111523003088e0 1.840903075214e0 1.881136119892e-1 8.759205161601e-2 -4.568305879456e-2 5.344865540249e-3 1.742805376841e-2 1.500570957229e-2 9.564228291882e-3 4.173589207878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983531308815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202502167106e0 4.089211884606e-1 1.664018929851e0 1.123101521556e0 1.370621494281e0 -3.225682703505e-3 8.114184029309e-2 8.762902566151e-2 3.983519026229e-3 1.157727077223e-2 1.259362055741e-2 1.571034729707e-2 4.956066655465e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980903300312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204847523651e0 4.076658418045e-1 1.680077512602e0 1.117286061369e0 1.369144402292e0 -7.668493155364e-3 7.677739409099e-2 8.547450045449e-2 3.714048724758e-3 1.143800124139e-2 1.254521574302e-2 1.517218773402e-2 4.429103760871e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979067199676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195213547352e0 4.119220622937e-1 1.703519602700e0 1.115729361456e0 1.333102214573e0 -1.064360767203e-2 7.866466305782e-2 1.029816563081e-1 4.103767672654e-3 1.129870803478e-2 1.324439710154e-2 1.508905733993e-2 4.841769458564e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969958579591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187329520711e0 4.172792766388e-1 1.679051970632e0 1.114648109736e0 1.343347427911e0 -4.332991903027e-3 8.025201655220e-2 1.036620967002e-1 4.078921247808e-3 1.156672940535e-2 1.314967969376e-2 1.521605411407e-2 4.709768151040e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970048701446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184191915175e0 4.183344694237e-1 1.682004958841e0 1.110734403552e0 1.343471763025e0 -3.162985885373e-3 8.028446840200e-2 1.053123910752e-1 4.080616171211e-3 1.142341977009e-2 1.353150464163e-2 1.506023308594e-2 4.781544168596e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005875851992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241226627136e0 3.866603842089e-1 1.696381437078e0 1.148533280213e0 1.359669539430e0 -1.934036534806e-2 6.910990096856e-2 7.764412558375e-2 3.883722111659e-3 1.092115054064e-2 1.206464895257e-2 1.438700893363e-2 4.734392183450e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982457018597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206922701070e0 4.052603897675e-1 1.162816049538e0 1.127207122563e0 1.855658876414e0 1.552708554608e-1 7.870658516633e-2 -5.795403146391e-2 5.250882983571e-3 1.673458462101e-2 1.336385572353e-2 9.206378695278e-3 4.012768057856e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985054884319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208977703820e0 4.040943833980e-1 1.170607905503e0 1.130088452895e0 1.856169310271e0 1.529457466435e-1 7.572939796157e-2 -6.170935119686e-2 5.225328130219e-3 1.648176624686e-2 1.326153319320e-2 9.239027336161e-3 3.943680116404e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967016663227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178951077537e0 4.208560792849e-1 1.671390433074e0 1.121501430276e0 1.336482280180e0 1.091738286873e-3 8.082033409313e-2 1.067095806745e-1 4.208216218595e-3 1.159463312272e-2 1.350767957403e-2 1.509017863423e-2 4.813002270555e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.857773621155e-2" y3="-1.589875525613e-2" z3="4.351598919148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188939958751e0" y3="6.857661440301e-1" z3="-6.184580633323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150486915336e0" y3="2.129566422191e0" z3="-3.201737504671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.557219999880e-2" y3="2.880019715051e0" z3="6.203305984219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520396155536e0" y3="-4.768256746700e-3" z3="8.143623746550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278087336666e0" y3="6.821775191387e-1" z3="-2.114378596637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284019025683e0" y3="2.191221001028e0" z3="-1.333957379156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517962459177e0" y3="2.866351716351e0" z3="2.018333685022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955497886068e0" y3="1.846216268955e-2" z3="4.130308271907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714451337020e0" y3="7.206512245744e-1" z3="2.598044066914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692257495482e0" y3="2.142245016616e0" z3="5.647758541977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910232372679e0" y3="2.889650258391e0" z3="-1.657945322059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383257430790e0" y3="-9.945221795165e-3" z3="-3.678534602616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187486619337e0" y3="6.939674783229e-1" z3="-1.087695825504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210182287819e0" y3="2.146595960318e0" z3="-3.366457199850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406940860653e0" y3="2.882510519266e0" z3="3.124242132741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878655706889e0" y3="-1.495134585617e-2" z3="1.130219201935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651560035541e0" y3="6.887126302596e-1" z3="-2.242758171307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659014174000e0" y3="2.188006262219e0" z3="-9.367017150455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861245016306e0" y3="2.863273448566e0" z3="3.560102943255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230065987936e1" y3="-9.188546470066e-3" z3="1.915985502819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106444610130e1" y3="7.025125347658e-1" z3="2.115925886452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106189334778e1" y3="2.142839648631e0" z3="3.426893351907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227368535679e1" y3="2.861374817303e0" z3="3.901158901714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471690414677e1" y3="1.478106334691e-2" z3="-3.843103375346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351390609955e1" y3="6.931493169121e-1" z3="8.687786134321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347468533871e1" y3="2.150339013725e0" z3="-5.789449178774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474945443129e1" y3="2.901354332000e0" z3="-9.708403121223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724390230104e1" y3="-2.543130075900e-2" z3="-3.028992149946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594552046996e1" y3="7.374634380622e-1" z3="-3.717024056126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599738273468e1" y3="2.161716558117e0" z3="-9.287788432205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719604831960e1" y3="2.830716761762e0" z3="-3.193669370494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969642813045e1" y3="1.624451332319e-2" z3="3.670415912391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846983031719e1" y3="7.374025923560e-1" z3="-8.945642201418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842903586401e1" y3="2.107677538896e0" z3="-1.081890477140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965990659526e1" y3="2.869133859841e0" z3="-2.662117009991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.789594762715e-2" y3="4.237601973334e0" z3="3.095493647312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232311511861e0" y3="4.949566776879e0" z3="3.335203967644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234320844247e0" y3="6.378294030990e0" z3="4.796723675785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.687193649510e-3" y3="7.090984797888e0" z3="4.900488003514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496347314325e0" y3="4.274350737027e0" z3="3.813619846340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252791043842e0" y3="4.976462789417e0" z3="4.278518515849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239702360987e0" y3="6.373747253021e0" z3="4.685360430169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473097886160e0" y3="7.106287791636e0" z3="3.574930120243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935233941113e0" y3="4.287180362802e0" z3="2.270077772046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719284499271e0" y3="4.982307716562e0" z3="3.948101066894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728463765662e0" y3="6.399851242682e0" z3="3.241976425986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922736990541e0" y3="7.072023792620e0" z3="7.593601788663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387615444154e0" y3="4.241566658071e0" z3="2.536523203110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150873967209e0" y3="4.971509627974e0" z3="2.459277717449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165326305919e0" y3="6.388985056601e0" z3="1.680979603812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389145953016e0" y3="7.057979952845e0" z3="6.724232322756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843398803793e0" y3="4.261096826926e0" z3="5.265604106141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611832157074e0" y3="4.963063240959e0" z3="4.252843346439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610424317551e0" y3="6.366259571140e0" z3="2.830039635655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853113252436e0" y3="7.055608126446e0" z3="2.317850016165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229275367415e1" y3="4.256197882852e0" z3="5.375881391029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107144471627e1" y3="4.975627766184e0" z3="6.051063746062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105554130374e1" y3="6.392811234387e0" z3="4.606494135792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230668424657e1" y3="7.118302135996e0" z3="3.794881277275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475589540961e1" y3="4.302678772870e0" z3="2.873744566923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354460427806e1" y3="4.983127117129e0" z3="4.702500474758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354168914894e1" y3="6.395552767004e0" z3="4.759411780177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477151619655e1" y3="7.095941537812e0" z3="3.496463422095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721933913987e1" y3="4.265302794646e0" z3="8.131163138056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598439706934e1" y3="4.984883298972e0" z3="2.100034508045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597363653815e1" y3="6.385114012791e0" z3="2.256740714459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718423434658e1" y3="7.124929408280e0" z3="-9.058250022013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968319696644e1" y3="4.265551060568e0" z3="1.361608516603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843931791126e1" y3="4.931792039200e0" z3="1.483139164095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848519465823e1" y3="6.375653001399e0" z3="-3.410711251959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968349682733e1" y3="7.105254664317e0" z3="3.337326620852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.581796646471e-2" y3="8.487954335264e0" z3="3.452317571231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230120609432e0" y3="9.220231023465e0" z3="3.273654771926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229777367534e0" y3="1.065403526516e1" z3="2.336656371753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.154347612838e-2" y3="1.137490803328e1" z3="7.720450873813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447328900214e0" y3="8.473831488047e0" z3="1.902942959495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197404717003e0" y3="9.168550266908e0" z3="-1.424920419991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219217752981e0" y3="1.064716884978e1" z3="-1.787835344994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490480613911e0" y3="1.135808091985e1" z3="4.958584940769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894175134011e0" y3="8.466723019394e0" z3="-3.516729207296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.627873260665e0" y3="9.213861979386e0" z3="-2.200878681076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686138644395e0" y3="1.066025648243e1" z3="3.687700585360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914174655657e0" y3="1.134097589394e1" z3="1.877686398506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409029885109e0" y3="8.481868480980e0" z3="-2.434128305132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152580284838e0" y3="9.246246204359e0" z3="-3.689571180994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149413181274e0" y3="1.064816436002e1" z3="6.189175917498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360528352907e0" y3="1.131185689005e1" z3="2.420713556838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834880482627e0" y3="8.457861878552e0" z3="-1.682092044635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619583510542e0" y3="9.223695581285e0" z3="4.917515838474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613500304349e0" y3="1.059173385154e1" z3="1.698110022081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859072286245e0" y3="1.131040427935e1" z3="2.041744724048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232204840924e1" y3="8.454481674795e0" z3="3.127337900406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111119633757e1" y3="9.202038733847e0" z3="-2.875959797431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107858290729e1" y3="1.064323477289e1" z3="6.510378086455e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228455524783e1" y3="1.134531727248e1" z3="8.189435013138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478737021362e1" y3="8.496024723168e0" z3="9.813528257021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355588597680e1" y3="9.132995681360e0" z3="-2.473164905970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353426192877e1" y3="1.069197595358e1" z3="-2.597350136495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275244749e1" y3="1.137891465277e1" z3="2.430955875654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720870380017e1" y3="8.553339426377e0" z3="1.518625095363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598557435680e1" y3="9.237423939130e0" z3="7.488391530263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598279870096e1" y3="1.066522748021e1" z3="2.681133773541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722385830783e1" y3="1.133522106549e1" z3="1.145979968346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966017991633e1" y3="8.508780943796e0" z3="3.353012962941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842645732006e1" y3="9.222914664714e0" z3="2.588034051882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842922696976e1" y3="1.065169847769e1" z3="2.556924062540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967529054962e1" y3="1.136379948729e1" z3="2.632418760292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.159498319381e-3" y3="1.275975535020e1" z3="3.310884969427e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204779109921e0" y3="1.349694226173e1" z3="1.307814597993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226991304835e0" y3="1.490608757388e1" z3="2.896458627191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.479480189289e-2" y3="1.563405927125e1" z3="-3.473646961487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489933857146e0" y3="1.275859825844e1" z3="1.108812312052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261554587625e0" y3="1.344348182919e1" z3="-2.640621064849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285209603737e0" y3="1.492086559940e1" z3="-3.571038140023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492930409505e0" y3="1.562788450917e1" z3="6.511054907618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909744534619e0" y3="1.275092482854e1" z3="3.436683004903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687875030551e0" y3="1.346754940828e1" z3="2.561410880617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682174792418e0" y3="1.490367551268e1" z3="2.497908985533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911949364906e0" y3="1.560362531731e1" z3="3.343688782445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371510300346e0" y3="1.273629149600e1" z3="3.849266765833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146724752550e0" y3="1.345408689223e1" z3="4.037331592208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151112285934e0" y3="1.487376172098e1" z3="3.589089771725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378882119269e0" y3="1.555070958230e1" z3="2.227215792296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848920011467e0" y3="1.272168817744e1" z3="2.874873654481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600176531277e0" y3="1.344409355845e1" z3="3.293745968063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581907632866e0" y3="1.484630438668e1" z3="2.054707727678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804971924871e0" y3="1.557052278880e1" z3="-1.798616765129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229422829328e1" y3="1.273909758769e1" z3="2.967619922861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106624749320e1" y3="1.341752713324e1" z3="2.608877668700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109157137474e1" y3="1.483177563469e1" z3="-1.068816252896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233199107198e1" y3="1.556293531137e1" z3="2.317235127177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472859077310e1" y3="1.277524146747e1" z3="1.945166931335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352921093446e1" y3="1.346298432703e1" z3="2.900686369883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351852868313e1" y3="1.489827495780e1" z3="2.276130578087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476766473916e1" y3="1.562627288239e1" z3="2.981296542750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724512876113e1" y3="1.278003360366e1" z3="-8.769287912667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595593311772e1" y3="1.352314138604e1" z3="-3.392422897257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599792965299e1" y3="1.493866401947e1" z3="3.073081484673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721703242798e1" y3="1.562062739166e1" z3="3.545142720920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968077596976e1" y3="1.278928684312e1" z3="2.457748845978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847308566450e1" y3="1.350185126060e1" z3="2.067042010811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846333719225e1" y3="1.490429517060e1" z3="2.769421377427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968802776992e1" y3="1.561504485010e1" z3="2.161269858606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697910943340e-3" y3="1.709890013869e1" z3="-1.420247113100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228499502882e0" y3="1.776442487090e1" z3="2.501296686851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216950569345e0" y3="1.917384443212e1" z3="2.987625748649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.130437637323e-2" y3="1.986939680487e1" z3="2.226972413145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476598360745e0" y3="1.703000142874e1" z3="1.951370638707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269799734253e0" y3="1.777145945696e1" z3="1.244815624520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268594526658e0" y3="1.915207594427e1" z3="2.241993003406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511676349626e0" y3="1.986327697059e1" z3="2.358727136305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905618833713e0" y3="1.700787531075e1" z3="2.966284087345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707652124522e0" y3="1.772933097940e1" z3="3.265981409551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724777526198e0" y3="1.915485950368e1" z3="2.769404065189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951758173853e0" y3="1.987545494419e1" z3="1.946378162816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396274966109e0" y3="1.697683951964e1" z3="-1.233964331188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126222303756e0" y3="1.773008459015e1" z3="-3.167418927570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168069001032e0" y3="1.917506140125e1" z3="1.558771141899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388765442409e0" y3="1.985370471882e1" z3="1.033554070698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847629523821e0" y3="1.703027656813e1" z3="-2.516501275491e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643212180576e0" y3="1.772832317552e1" z3="5.399737998973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635458901179e0" y3="1.912688537708e1" z3="9.676131111211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862205611659e0" y3="1.983425737764e1" z3="1.309902846394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229919694403e1" y3="1.698323172018e1" z3="-2.970598037235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105936876076e1" y3="1.771766775149e1" z3="-5.159325499691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108013618581e1" y3="1.911977015632e1" z3="7.576162178928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231131097508e1" y3="1.984740901230e1" z3="9.934410225192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479153740466e1" y3="1.702398258192e1" z3="2.184784012565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358830398884e1" y3="1.773703463261e1" z3="-1.987383741947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354430382971e1" y3="1.917830893379e1" z3="3.753745350031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475411956385e1" y3="1.987561961203e1" z3="4.193187658087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722422991876e1" y3="1.704204480128e1" z3="4.079738311540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599379094803e1" y3="1.774474265869e1" z3="3.161593642685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600255458885e1" y3="1.916114724654e1" z3="1.345309820528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721057570290e1" y3="1.983620150736e1" z3="8.949341561943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968363932299e1" y3="1.705214268955e1" z3="3.012330413157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845048108381e1" y3="1.775210183455e1" z3="3.887704189079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844706741558e1" y3="1.916317638915e1" z3="2.810520342017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967341036541e1" y3="1.988276520061e1" z3="2.286244005336e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.119980280189e-1" y3="1.650966344860e1" z3="-1.498178020406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673341522741e0" y3="1.730531617758e1" z3="-1.332692057975e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304911317747e1" y3="1.734282448782e1" z3="-1.495245228401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391315427840e0" y3="1.411126046991e1" z3="-1.554959463752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042384856684e1" y3="1.509753493003e1" z3="-1.408172182049e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657541771590e1" y3="1.321563299715e1" z3="-1.311064052144e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.169067245795e0" y3="9.806474777185e0" z3="-1.361283282284e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.885217633737e0" y3="8.891478920314e0" z3="-1.567669180020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353507276120e1" y3="9.910393667206e0" z3="-1.463743656930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113566753641e0" y3="8.771712837802e0" z3="-1.531119772794e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042781495575e1" y3="8.745907650033e0" z3="-1.489623626645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789086227349e1" y3="6.756533740112e0" z3="-1.312280392692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.784553052539e0" y3="2.597448939961e0" z3="-1.535769259158e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491829614735e0" y3="2.636279345423e0" z3="-1.487987238905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397947590555e1" y3="2.650145525195e0" z3="-1.341713113342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305517111624e0" y3="1.479207412406e0" z3="-1.417308346354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769498462524e0" y3="1.511235924518e0" z3="-1.405397643458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660075989188e1" y3="2.711479502478e-1" z3="-1.570963717247e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0186,-.0159,.0435;-1.1889,.6858,-.0618;-1.1505,2.1296,-.3202;.0356,2.88,.062;2.5204,-.0048,.0814;1.2781,.6822,-.2114;1.284,2.1912,-.1334;2.518,2.8664,.2018;4.9555,.0185,.0413;3.7145,.7207,.026;3.6923,2.1422,.0565;4.9102,2.8897,-.1658;7.3833,-.0099,-.0368;6.1875,.694,-.1088;6.2102,2.1466,-.3366;7.4069,2.8825,.0312;9.8787,-.015,.113;8.6516,.6887,-.2243;8.659,2.188,-.0937;9.8612,2.8633,.356;12.3007,-.0092,.1916;11.0644,.7025,.2116;11.0619,2.1428,.3427;12.2737,2.8614,.3901;14.7169,.0148,-.0384;13.5139,.6931,.0869;13.4747,2.1503,-.0579;14.7495,2.9014,-.0971;17.2439,-.0254,-.3029;15.9455,.7375,-.3717;15.9974,2.1617,-.0929;17.196,2.8307,-.0319;19.6964,.0162,.0367;18.4698,.7374,-.0895;18.429,2.1077,-.1082;19.6599,2.8691,-.2662;.0179,4.2376,.3095;-1.2323,4.9496,.3335;-1.2343,6.3783,.4797;-.0037,7.091,.49;2.4963,4.2744,.3814;1.2528,4.9765,.4279;1.2397,6.3737,.4685;2.4731,7.1063,.3575;4.9352,4.2872,.227;3.7193,4.9823,.3948;3.7285,6.3999,.3242;4.9227,7.072,.0759;7.3876,4.2416,.2537;6.1509,4.9715,.2459;6.1653,6.389,.1681;7.3891,7.058,.0672;9.8434,4.2611,.5266;8.6118,4.9631,.4253;8.6104,6.3663,.283;9.8531,7.0556,.2318;12.2928,4.2562,.5376;11.0714,4.9756,.6051;11.0555,6.3928,.4606;12.3067,7.1183,.3795;14.7559,4.3027,.2874;13.5446,4.9831,.4703;13.5417,6.3956,.4759;14.7715,7.0959,.3496;17.2193,4.2653,.0813;15.9844,4.9849,.21;15.9736,6.3851,.2257;17.1842,7.1249,-.0906;19.6832,4.2656,.1362;18.4393,4.9318,.1483;18.4852,6.3757,-.0341;19.6835,7.1053,.3337;-.0358,8.488,.3452;-1.2301,9.2202,.3274;-1.2298,10.654,.2337;-.0215,11.3749,.0772;2.4473,8.4738,.1903;1.1974,9.1686,-.0142;1.2192,10.6472,-.1788;2.4905,11.3581,.0496;4.8942,8.4667,-.3517;3.6279,9.2139,-.2201;3.6861,10.6603,.0369;4.9142,11.341,.1878;7.409,8.4819,-.2434;6.1526,9.2462,-.369;6.1494,10.6482,.0619;7.3605,11.3119,.2421;9.8349,8.4579,-.1682;8.6196,9.2237,.0492;8.6135,10.5917,.1698;9.8591,11.3104,.2042;12.322,8.4545,.0313;11.1112,9.202,-.2876;11.0786,10.6432,.0065;12.2846,11.3453,.0819;14.7874,8.496,.0981;13.5559,9.133,-.2473;13.5343,10.692,-.2597;14.7728,11.3789,.0243;17.2087,8.5533,.1519;15.9856,9.2374,.0749;15.9828,10.6652,.0268;17.2239,11.3352,.1146;19.6602,8.5088,.3353;18.4265,9.2229,.2588;18.4292,10.6517,.2557;19.6753,11.3638,.2632;-.0062,12.7598,.0033;-1.2048,13.4969,.1308;-1.227,14.9061,.029;-.0148,15.6341,-.3474;2.4899,12.7586,.1109;1.2616,13.4435,-.2641;1.2852,14.9209,-.3571;2.4929,15.6279,.0651;4.9097,12.7509,.3437;3.6879,13.4675,.2561;3.6822,14.9037,.2498;4.9119,15.6036,.3344;7.3715,12.7363,.3849;6.1467,13.4541,.4037;6.1511,14.8738,.3589;7.3789,15.5507,.2227;9.8489,12.7217,.2875;8.6002,13.4441,.3294;8.5819,14.8463,.2055;9.805,15.5705,-.1799;12.2942,12.7391,.2968;11.0662,13.4175,.2609;11.0916,14.8318,-.1069;12.332,15.5629,.0232;14.7286,12.7752,.1945;13.5292,13.463,.2901;13.5185,14.8983,.2276;14.7677,15.6263,.2981;17.2451,12.78,-.0877;15.9559,13.5231,-.0339;15.9979,14.9387,.3073;17.217,15.6206,.3545;19.6808,12.7893,.2458;18.4731,13.5019,.2067;18.4633,14.9043,.2769;19.688,15.615,.2161;.0037,17.0989,-.142;-1.2285,17.7644,.2501;-1.217,19.1738,.2988;.0213,19.8694,.2227;2.4766,17.03,.1951;1.2698,17.7715,.1245;1.2686,19.1521,.2242;2.5117,19.8633,.2359;4.9056,17.0079,.2966;3.7077,17.7293,.3266;3.7248,19.1549,.2769;4.9518,19.8755,.1946;7.3963,16.9768,-.1234;6.1262,17.7301,-.0317;6.1681,19.1751,.1559;7.3888,19.8537,.1034;9.8476,17.0303,-.0025;8.6432,17.7283,.054;8.6355,19.1269,.0968;9.8622,19.8343,.131;12.2992,16.9832,-.2971;11.0594,17.7177,-.0516;11.0801,19.1198,.0758;12.3113,19.8474,.0993;14.7915,17.024,.2185;13.5883,17.737,-.1987;13.5443,19.1783,.0375;14.7541,19.8756,.0419;17.2242,17.042,.408;15.9938,17.7447,.3162;16.0026,19.1611,.1345;17.2106,19.8362,.0895;19.6836,17.0521,.3012;18.4505,17.7521,.3888;18.4471,19.1632,.2811;19.6734,19.8828,.2286;-.112,16.5097,-1.4982;6.6733,17.3053,-1.3327;13.0491,17.3428,-1.4952;1.3913,14.1113,-1.555;10.4238,15.0975,-1.4082;16.5754,13.2156,-1.3111;1.1691,9.8065,-1.3613;6.8852,8.8915,-1.5677;13.5351,9.9104,-1.4637;4.1136,8.7717,-1.5311;10.4278,8.7459,-1.4896;17.8909,6.7565,-1.3123;-1.7846,2.5974,-1.5358;5.4918,2.6363,-1.488;13.9795,2.6501,-1.3417;1.3055,1.4792,-1.4173;8.7695,1.5112,-1.4054;16.6008,.2711,-1.571;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="127">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.857773621155e-2" y3="-1.589875525613e-2" z3="4.351598919148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188939958751e0" y3="6.857661440301e-1" z3="-6.184580633323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150486915336e0" y3="2.129566422191e0" z3="-3.201737504671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.557219999880e-2" y3="2.880019715051e0" z3="6.203305984219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.520396155536e0" y3="-4.768256746700e-3" z3="8.143623746550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278087336666e0" y3="6.821775191387e-1" z3="-2.114378596637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284019025683e0" y3="2.191221001028e0" z3="-1.333957379156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517962459177e0" y3="2.866351716351e0" z3="2.018333685022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955497886068e0" y3="1.846216268955e-2" z3="4.130308271907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714451337020e0" y3="7.206512245744e-1" z3="2.598044066914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692257495482e0" y3="2.142245016616e0" z3="5.647758541977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910232372679e0" y3="2.889650258391e0" z3="-1.657945322059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383257430790e0" y3="-9.945221795165e-3" z3="-3.678534602616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.187486619337e0" y3="6.939674783229e-1" z3="-1.087695825504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210182287819e0" y3="2.146595960318e0" z3="-3.366457199850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.406940860653e0" y3="2.882510519266e0" z3="3.124242132741e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.878655706889e0" y3="-1.495134585617e-2" z3="1.130219201935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651560035541e0" y3="6.887126302596e-1" z3="-2.242758171307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.659014174000e0" y3="2.188006262219e0" z3="-9.367017150455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861245016306e0" y3="2.863273448566e0" z3="3.560102943255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230065987936e1" y3="-9.188546470066e-3" z3="1.915985502819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106444610130e1" y3="7.025125347658e-1" z3="2.115925886452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106189334778e1" y3="2.142839648631e0" z3="3.426893351907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227368535679e1" y3="2.861374817303e0" z3="3.901158901714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471690414677e1" y3="1.478106334691e-2" z3="-3.843103375346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351390609955e1" y3="6.931493169121e-1" z3="8.687786134321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347468533871e1" y3="2.150339013725e0" z3="-5.789449178774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474945443129e1" y3="2.901354332000e0" z3="-9.708403121223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724390230104e1" y3="-2.543130075900e-2" z3="-3.028992149946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594552046996e1" y3="7.374634380622e-1" z3="-3.717024056126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599738273468e1" y3="2.161716558117e0" z3="-9.287788432205e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719604831960e1" y3="2.830716761762e0" z3="-3.193669370494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969642813045e1" y3="1.624451332319e-2" z3="3.670415912391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846983031719e1" y3="7.374025923560e-1" z3="-8.945642201418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842903586401e1" y3="2.107677538896e0" z3="-1.081890477140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965990659526e1" y3="2.869133859841e0" z3="-2.662117009991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.789594762715e-2" y3="4.237601973334e0" z3="3.095493647312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232311511861e0" y3="4.949566776879e0" z3="3.335203967644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234320844247e0" y3="6.378294030990e0" z3="4.796723675785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.687193649510e-3" y3="7.090984797888e0" z3="4.900488003514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496347314325e0" y3="4.274350737027e0" z3="3.813619846340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252791043842e0" y3="4.976462789417e0" z3="4.278518515849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239702360987e0" y3="6.373747253021e0" z3="4.685360430169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473097886160e0" y3="7.106287791636e0" z3="3.574930120243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935233941113e0" y3="4.287180362802e0" z3="2.270077772046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719284499271e0" y3="4.982307716562e0" z3="3.948101066894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728463765662e0" y3="6.399851242682e0" z3="3.241976425986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922736990541e0" y3="7.072023792620e0" z3="7.593601788663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387615444154e0" y3="4.241566658071e0" z3="2.536523203110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150873967209e0" y3="4.971509627974e0" z3="2.459277717449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165326305919e0" y3="6.388985056601e0" z3="1.680979603812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389145953016e0" y3="7.057979952845e0" z3="6.724232322756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843398803793e0" y3="4.261096826926e0" z3="5.265604106141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611832157074e0" y3="4.963063240959e0" z3="4.252843346439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610424317551e0" y3="6.366259571140e0" z3="2.830039635655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.853113252436e0" y3="7.055608126446e0" z3="2.317850016165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229275367415e1" y3="4.256197882852e0" z3="5.375881391029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107144471627e1" y3="4.975627766184e0" z3="6.051063746062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105554130374e1" y3="6.392811234387e0" z3="4.606494135792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230668424657e1" y3="7.118302135996e0" z3="3.794881277275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475589540961e1" y3="4.302678772870e0" z3="2.873744566923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354460427806e1" y3="4.983127117129e0" z3="4.702500474758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354168914894e1" y3="6.395552767004e0" z3="4.759411780177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477151619655e1" y3="7.095941537812e0" z3="3.496463422095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721933913987e1" y3="4.265302794646e0" z3="8.131163138056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598439706934e1" y3="4.984883298972e0" z3="2.100034508045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597363653815e1" y3="6.385114012791e0" z3="2.256740714459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718423434658e1" y3="7.124929408280e0" z3="-9.058250022013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968319696644e1" y3="4.265551060568e0" z3="1.361608516603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843931791126e1" y3="4.931792039200e0" z3="1.483139164095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848519465823e1" y3="6.375653001399e0" z3="-3.410711251959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968349682733e1" y3="7.105254664317e0" z3="3.337326620852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.581796646471e-2" y3="8.487954335264e0" z3="3.452317571231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230120609432e0" y3="9.220231023465e0" z3="3.273654771926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229777367534e0" y3="1.065403526516e1" z3="2.336656371753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.154347612838e-2" y3="1.137490803328e1" z3="7.720450873813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.447328900214e0" y3="8.473831488047e0" z3="1.902942959495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197404717003e0" y3="9.168550266908e0" z3="-1.424920419991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219217752981e0" y3="1.064716884978e1" z3="-1.787835344994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490480613911e0" y3="1.135808091985e1" z3="4.958584940769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894175134011e0" y3="8.466723019394e0" z3="-3.516729207296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.627873260665e0" y3="9.213861979386e0" z3="-2.200878681076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686138644395e0" y3="1.066025648243e1" z3="3.687700585360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914174655657e0" y3="1.134097589394e1" z3="1.877686398506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.409029885109e0" y3="8.481868480980e0" z3="-2.434128305132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152580284838e0" y3="9.246246204359e0" z3="-3.689571180994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149413181274e0" y3="1.064816436002e1" z3="6.189175917498e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360528352907e0" y3="1.131185689005e1" z3="2.420713556838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.834880482627e0" y3="8.457861878552e0" z3="-1.682092044635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619583510542e0" y3="9.223695581285e0" z3="4.917515838474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613500304349e0" y3="1.059173385154e1" z3="1.698110022081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859072286245e0" y3="1.131040427935e1" z3="2.041744724048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232204840924e1" y3="8.454481674795e0" z3="3.127337900406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111119633757e1" y3="9.202038733847e0" z3="-2.875959797431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107858290729e1" y3="1.064323477289e1" z3="6.510378086455e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228455524783e1" y3="1.134531727248e1" z3="8.189435013138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478737021362e1" y3="8.496024723168e0" z3="9.813528257021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355588597680e1" y3="9.132995681360e0" z3="-2.473164905970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353426192877e1" y3="1.069197595358e1" z3="-2.597350136495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275244749e1" y3="1.137891465277e1" z3="2.430955875654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720870380017e1" y3="8.553339426377e0" z3="1.518625095363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598557435680e1" y3="9.237423939130e0" z3="7.488391530263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598279870096e1" y3="1.066522748021e1" z3="2.681133773541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722385830783e1" y3="1.133522106549e1" z3="1.145979968346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966017991633e1" y3="8.508780943796e0" z3="3.353012962941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842645732006e1" y3="9.222914664714e0" z3="2.588034051882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842922696976e1" y3="1.065169847769e1" z3="2.556924062540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967529054962e1" y3="1.136379948729e1" z3="2.632418760292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.159498319381e-3" y3="1.275975535020e1" z3="3.310884969427e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204779109921e0" y3="1.349694226173e1" z3="1.307814597993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226991304835e0" y3="1.490608757388e1" z3="2.896458627191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.479480189289e-2" y3="1.563405927125e1" z3="-3.473646961487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489933857146e0" y3="1.275859825844e1" z3="1.108812312052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261554587625e0" y3="1.344348182919e1" z3="-2.640621064849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.285209603737e0" y3="1.492086559940e1" z3="-3.571038140023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492930409505e0" y3="1.562788450917e1" z3="6.511054907618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909744534619e0" y3="1.275092482854e1" z3="3.436683004903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687875030551e0" y3="1.346754940828e1" z3="2.561410880617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682174792418e0" y3="1.490367551268e1" z3="2.497908985533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911949364906e0" y3="1.560362531731e1" z3="3.343688782445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371510300346e0" y3="1.273629149600e1" z3="3.849266765833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146724752550e0" y3="1.345408689223e1" z3="4.037331592208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151112285934e0" y3="1.487376172098e1" z3="3.589089771725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378882119269e0" y3="1.555070958230e1" z3="2.227215792296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848920011467e0" y3="1.272168817744e1" z3="2.874873654481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600176531277e0" y3="1.344409355845e1" z3="3.293745968063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581907632866e0" y3="1.484630438668e1" z3="2.054707727678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804971924871e0" y3="1.557052278880e1" z3="-1.798616765129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229422829328e1" y3="1.273909758769e1" z3="2.967619922861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106624749320e1" y3="1.341752713324e1" z3="2.608877668700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109157137474e1" y3="1.483177563469e1" z3="-1.068816252896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233199107198e1" y3="1.556293531137e1" z3="2.317235127177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472859077310e1" y3="1.277524146747e1" z3="1.945166931335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352921093446e1" y3="1.346298432703e1" z3="2.900686369883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351852868313e1" y3="1.489827495780e1" z3="2.276130578087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476766473916e1" y3="1.562627288239e1" z3="2.981296542750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724512876113e1" y3="1.278003360366e1" z3="-8.769287912667e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595593311772e1" y3="1.352314138604e1" z3="-3.392422897257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599792965299e1" y3="1.493866401947e1" z3="3.073081484673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721703242798e1" y3="1.562062739166e1" z3="3.545142720920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968077596976e1" y3="1.278928684312e1" z3="2.457748845978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847308566450e1" y3="1.350185126060e1" z3="2.067042010811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846333719225e1" y3="1.490429517060e1" z3="2.769421377427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968802776992e1" y3="1.561504485010e1" z3="2.161269858606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.697910943340e-3" y3="1.709890013869e1" z3="-1.420247113100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228499502882e0" y3="1.776442487090e1" z3="2.501296686851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216950569345e0" y3="1.917384443212e1" z3="2.987625748649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.130437637323e-2" y3="1.986939680487e1" z3="2.226972413145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476598360745e0" y3="1.703000142874e1" z3="1.951370638707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269799734253e0" y3="1.777145945696e1" z3="1.244815624520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268594526658e0" y3="1.915207594427e1" z3="2.241993003406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511676349626e0" y3="1.986327697059e1" z3="2.358727136305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905618833713e0" y3="1.700787531075e1" z3="2.966284087345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707652124522e0" y3="1.772933097940e1" z3="3.265981409551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724777526198e0" y3="1.915485950368e1" z3="2.769404065189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951758173853e0" y3="1.987545494419e1" z3="1.946378162816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.396274966109e0" y3="1.697683951964e1" z3="-1.233964331188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.126222303756e0" y3="1.773008459015e1" z3="-3.167418927570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168069001032e0" y3="1.917506140125e1" z3="1.558771141899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388765442409e0" y3="1.985370471882e1" z3="1.033554070698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847629523821e0" y3="1.703027656813e1" z3="-2.516501275491e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643212180576e0" y3="1.772832317552e1" z3="5.399737998973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.635458901179e0" y3="1.912688537708e1" z3="9.676131111211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.862205611659e0" y3="1.983425737764e1" z3="1.309902846394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229919694403e1" y3="1.698323172018e1" z3="-2.970598037235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105936876076e1" y3="1.771766775149e1" z3="-5.159325499691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108013618581e1" y3="1.911977015632e1" z3="7.576162178928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231131097508e1" y3="1.984740901230e1" z3="9.934410225192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479153740466e1" y3="1.702398258192e1" z3="2.184784012565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358830398884e1" y3="1.773703463261e1" z3="-1.987383741947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354430382971e1" y3="1.917830893379e1" z3="3.753745350031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475411956385e1" y3="1.987561961203e1" z3="4.193187658087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722422991876e1" y3="1.704204480128e1" z3="4.079738311540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599379094803e1" y3="1.774474265869e1" z3="3.161593642685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600255458885e1" y3="1.916114724654e1" z3="1.345309820528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721057570290e1" y3="1.983620150736e1" z3="8.949341561943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968363932299e1" y3="1.705214268955e1" z3="3.012330413157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845048108381e1" y3="1.775210183455e1" z3="3.887704189079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844706741558e1" y3="1.916317638915e1" z3="2.810520342017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967341036541e1" y3="1.988276520061e1" z3="2.286244005336e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.119980280189e-1" y3="1.650966344860e1" z3="-1.498178020406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673341522741e0" y3="1.730531617758e1" z3="-1.332692057975e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304911317747e1" y3="1.734282448782e1" z3="-1.495245228401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391315427840e0" y3="1.411126046991e1" z3="-1.554959463752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042384856684e1" y3="1.509753493003e1" z3="-1.408172182049e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657541771590e1" y3="1.321563299715e1" z3="-1.311064052144e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.169067245795e0" y3="9.806474777185e0" z3="-1.361283282284e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.885217633737e0" y3="8.891478920314e0" z3="-1.567669180020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353507276120e1" y3="9.910393667206e0" z3="-1.463743656930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113566753641e0" y3="8.771712837802e0" z3="-1.531119772794e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042781495575e1" y3="8.745907650033e0" z3="-1.489623626645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789086227349e1" y3="6.756533740112e0" z3="-1.312280392692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.784553052539e0" y3="2.597448939961e0" z3="-1.535769259158e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491829614735e0" y3="2.636279345423e0" z3="-1.487987238905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397947590555e1" y3="2.650145525195e0" z3="-1.341713113342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305517111624e0" y3="1.479207412406e0" z3="-1.417308346354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769498462524e0" y3="1.511235924518e0" z3="-1.405397643458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660075989188e1" y3="2.711479502478e-1" z3="-1.570963717247e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0186,-.0159,.0435;-1.1889,.6858,-.0618;-1.1505,2.1296,-.3202;.0356,2.88,.062;2.5204,-.0048,.0814;1.2781,.6822,-.2114;1.284,2.1912,-.1334;2.518,2.8664,.2018;4.9555,.0185,.0413;3.7145,.7207,.026;3.6923,2.1422,.0565;4.9102,2.8897,-.1658;7.3833,-.0099,-.0368;6.1875,.694,-.1088;6.2102,2.1466,-.3366;7.4069,2.8825,.0312;9.8787,-.015,.113;8.6516,.6887,-.2243;8.659,2.188,-.0937;9.8612,2.8633,.356;12.3007,-.0092,.1916;11.0644,.7025,.2116;11.0619,2.1428,.3427;12.2737,2.8614,.3901;14.7169,.0148,-.0384;13.5139,.6931,.0869;13.4747,2.1503,-.0579;14.7495,2.9014,-.0971;17.2439,-.0254,-.3029;15.9455,.7375,-.3717;15.9974,2.1617,-.0929;17.196,2.8307,-.0319;19.6964,.0162,.0367;18.4698,.7374,-.0895;18.429,2.1077,-.1082;19.6599,2.8691,-.2662;.0179,4.2376,.3095;-1.2323,4.9496,.3335;-1.2343,6.3783,.4797;-.0037,7.091,.49;2.4963,4.2744,.3814;1.2528,4.9765,.4279;1.2397,6.3737,.4685;2.4731,7.1063,.3575;4.9352,4.2872,.227;3.7193,4.9823,.3948;3.7285,6.3999,.3242;4.9227,7.072,.0759;7.3876,4.2416,.2537;6.1509,4.9715,.2459;6.1653,6.389,.1681;7.3891,7.058,.0672;9.8434,4.2611,.5266;8.6118,4.9631,.4253;8.6104,6.3663,.283;9.8531,7.0556,.2318;12.2928,4.2562,.5376;11.0714,4.9756,.6051;11.0555,6.3928,.4606;12.3067,7.1183,.3795;14.7559,4.3027,.2874;13.5446,4.9831,.4703;13.5417,6.3956,.4759;14.7715,7.0959,.3496;17.2193,4.2653,.0813;15.9844,4.9849,.21;15.9736,6.3851,.2257;17.1842,7.1249,-.0906;19.6832,4.2656,.1362;18.4393,4.9318,.1483;18.4852,6.3757,-.0341;19.6835,7.1053,.3337;-.0358,8.488,.3452;-1.2301,9.2202,.3274;-1.2298,10.654,.2337;-.0215,11.3749,.0772;2.4473,8.4738,.1903;1.1974,9.1686,-.0142;1.2192,10.6472,-.1788;2.4905,11.3581,.0496;4.8942,8.4667,-.3517;3.6279,9.2139,-.2201;3.6861,10.6603,.0369;4.9142,11.341,.1878;7.409,8.4819,-.2434;6.1526,9.2462,-.369;6.1494,10.6482,.0619;7.3605,11.3119,.2421;9.8349,8.4579,-.1682;8.6196,9.2237,.0492;8.6135,10.5917,.1698;9.8591,11.3104,.2042;12.322,8.4545,.0313;11.1112,9.202,-.2876;11.0786,10.6432,.0065;12.2846,11.3453,.0819;14.7874,8.496,.0981;13.5559,9.133,-.2473;13.5343,10.692,-.2597;14.7728,11.3789,.0243;17.2087,8.5533,.1519;15.9856,9.2374,.0749;15.9828,10.6652,.0268;17.2239,11.3352,.1146;19.6602,8.5088,.3353;18.4265,9.2229,.2588;18.4292,10.6517,.2557;19.6753,11.3638,.2632;-.0062,12.7598,.0033;-1.2048,13.4969,.1308;-1.227,14.9061,.029;-.0148,15.6341,-.3474;2.4899,12.7586,.1109;1.2616,13.4435,-.2641;1.2852,14.9209,-.3571;2.4929,15.6279,.0651;4.9097,12.7509,.3437;3.6879,13.4675,.2561;3.6822,14.9037,.2498;4.9119,15.6036,.3344;7.3715,12.7363,.3849;6.1467,13.4541,.4037;6.1511,14.8738,.3589;7.3789,15.5507,.2227;9.8489,12.7217,.2875;8.6002,13.4441,.3294;8.5819,14.8463,.2055;9.805,15.5705,-.1799;12.2942,12.7391,.2968;11.0662,13.4175,.2609;11.0916,14.8318,-.1069;12.332,15.5629,.0232;14.7286,12.7752,.1945;13.5292,13.463,.2901;13.5185,14.8983,.2276;14.7677,15.6263,.2981;17.2451,12.78,-.0877;15.9559,13.5231,-.0339;15.9979,14.9387,.3073;17.217,15.6206,.3545;19.6808,12.7893,.2458;18.4731,13.5019,.2067;18.4633,14.9043,.2769;19.688,15.615,.2161;.0037,17.0989,-.142;-1.2285,17.7644,.2501;-1.217,19.1738,.2988;.0213,19.8694,.2227;2.4766,17.03,.1951;1.2698,17.7715,.1245;1.2686,19.1521,.2242;2.5117,19.8633,.2359;4.9056,17.0079,.2966;3.7077,17.7293,.3266;3.7248,19.1549,.2769;4.9518,19.8755,.1946;7.3963,16.9768,-.1234;6.1262,17.7301,-.0317;6.1681,19.1751,.1559;7.3888,19.8537,.1034;9.8476,17.0303,-.0025;8.6432,17.7283,.054;8.6355,19.1269,.0968;9.8622,19.8343,.131;12.2992,16.9832,-.2971;11.0594,17.7177,-.0516;11.0801,19.1198,.0758;12.3113,19.8474,.0993;14.7915,17.024,.2185;13.5883,17.737,-.1987;13.5443,19.1783,.0375;14.7541,19.8756,.0419;17.2242,17.042,.408;15.9938,17.7447,.3162;16.0026,19.1611,.1345;17.2106,19.8362,.0895;19.6836,17.0521,.3012;18.4505,17.7521,.3888;18.4471,19.1632,.2811;19.6734,19.8828,.2286;-.112,16.5097,-1.4982;6.6733,17.3053,-1.3327;13.0491,17.3428,-1.4952;1.3913,14.1113,-1.555;10.4238,15.0975,-1.4082;16.5754,13.2156,-1.3111;1.1691,9.8065,-1.3613;6.8852,8.8915,-1.5677;13.5351,9.9104,-1.4637;4.1136,8.7717,-1.5311;10.4278,8.7459,-1.4896;17.8909,6.7565,-1.3123;-1.7846,2.5974,-1.5358;5.4918,2.6363,-1.488;13.9795,2.6501,-1.3417;1.3055,1.4792,-1.4173;8.7695,1.5112,-1.4054;16.6008,.2711,-1.571;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3648226</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.0055214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1769995</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.7252178</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1357123</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3197105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.1913419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.9371427</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1375258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6068316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5938866</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0966266</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2742771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.5514258</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0615259</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.1674307</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8063171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0367702</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1680524</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1775549</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4338408</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5314831</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296473</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4472309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5278822</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0323248</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4836605</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5375009</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0329787</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4980701</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5155461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0338056</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5006395</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5065946</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0340020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5086381</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5104538</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5140314</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5163932</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334771</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.516912</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.182217060267e-1 -1.609530767567e-1 -4.803387092942e-4 1.675068122267e-1 9.574939911214e-2 -3.901191660876e-2 -1.945074769858e-1 -4.593693114031e-2 -1.731489415190e-2 3.745193650262e-2 1.825200272476e-1 2.557490100802e-2 9.824854291161e-2 -1.162454750429e-1 1.323520379415e-2 -1.453972062662e-1 -5.327489070099e-3 3.165558973974e-2 2.820892974515e-2 -1.052252784973e-1 2.628438273946e-2 4.638032715408e-2 3.884780697820e-2 -6.471231841410e-2 1.374724232428e-1 -6.791712266554e-2 1.234086210517e-1 1.860814255338e-2 4.277651085233e-2 -5.741968884454e-2 1.704850017300e-3 1.194298076027e-2 -9.127427105039e-2 -9.894668437406e-2 4.404828437467e-2 -3.153198314977e-2 -6.039988956362e-2 -1.590954977456e-1 1.886897182862e-2 -1.431279166296e-1 -7.424567416739e-2 -1.063541076457e-2 3.626862106034e-2 1.664265429621e-2 -4.129691235503e-2 -1.504832735460e-1 -2.582553860315e-1 -2.278497391865e-3 1.403925808554e-1 -8.059873731221e-2 
8.652741558938e-3 -5.914764207684e-2 -8.554345564183e-2 7.085897144010e-2 1.146767717930e-1 2.088059148362e-1 -1.818012751780e-2 1.676151711321e-1 -3.264624940143e-1 5.288685811972e-3 -7.295153156903e-2 -7.384994178058e-2 1.009329721396e-1 -2.086516778094e-3 8.390562747269e-2 -2.400572355423e-2 -2.593319837711e-2 2.205527928628e-2 2.856751634272e-2 3.499009666768e-2 1.235816108560e-2 -7.208483105282e-2 1.288195928075e-1 -7.800114425517e-2 -1.911657587209e-2 1.438077188284e-2 3.821637930049e-2 9.095884509439e-3 -1.937980236094e-2 1.913593580812e-1 -8.198272804278e-3 -5.291516271320e-2 -1.238625720628e-1 -5.939212364107e-2 1.090451761437e-1 -1.142568733974e-1 3.778681257575e-2 -2.157288201701e-1 6.372727484019e-2 9.906267313285e-2 1.102703176237e-3 1.059957202859e-1 -8.847242376081e-2 6.380366417577e-3 6.363285468567e-3 5.086182664159e-2 -4.563850335534e-2 1.879897135623e-1 -7.126294711169e-3 -1.728277417210e-2 -3.261470269240e-1 -7.067751786485e-2 -5.407918583249e-2 3.309092122682e-1 1.975710004872e-2 
4.283296846022e-2 -9.034176224642e-2 1.105771237936e-2 -1.283505134670e-1 5.243673530026e-2 -9.885009342812e-3 7.106651612323e-2 1.140214150428e-1 -1.081658135058e-2 1.347261083135e-1 8.305327657289e-2 -5.511523546671e-2 -1.564479314265e-1 -1.111261748943e-1 8.043542805254e-2 -1.555384765403e-2 8.784983782163e-3 1.971807038009e-3 9.873651957700e-2 -7.391209302677e-2 5.866318553185e-2 -3.139811455790e-2 3.524288408085e-2 5.311163338594e-2 -5.306016909485e-2 4.334292519834e-2 1.166770469817e-1 1.666124724100e-1 1.991565183704e-1 1.174124009605e-2 1.622307838535e-2 -2.195005888491e-1 -2.906166664553e-2 8.753042298594e-3 1.648124337201e-1 -6.661604041962e-2 1.050215200862e-1 -4.591529611133e-2 2.865836216879e-2 -9.010097252919e-3 3.451290120481e-1 3.194546043222e-2 -4.903971952792e-2 -3.616709325528e-1 5.757011111302e-2 -1.047959656862e-1 7.093574613719e-2 -1.204693158092e-2 1.639598056357e-2 -1.183195782878e-1 2.044039629581e-2 -4.968933557858e-2 1.392517000588e-1 1.116259066658e-2 5.986774038392e-2 
-8.270846914206e-2 -9.115534929883e-2 -6.022840334613e-3 8.487815207365e-2 3.313952537693e-2 -1.603248005524e-1 -2.054711168807e-1 1.133010111189e-1 1.375104827993e-1 3.620134752072e-2 -1.022592373552e-1 -2.287447539714e-2 -1.120344718994e-1 6.728400040495e-3 1.505940748306e-1 1.197218893257e-1 -3.091497223152e-3 -1.230777326045e-1 -9.567537501168e-2 4.735073976768e-2 6.829328913764e-2 2.426350459298e-3 -1.915518184643e-2 -1.659007814391e-1 -5.534844643275e-3 4.852279082296e-2 1.082853077053e-2 7.636533809871e-2 -9.623990317389e-3 -1.673077425608e-1 9.664749334468e-2 -2.013402093847e-2 1.178036889374e-1 -6.156542620389e-2 4.363213286151e-2 6.513214833308e-2 4.328115224569e-2 -2.761784840405e-2 1.633800538602e-1 5.224626979421e-2 2.659373102779e-2 2.415998572694e-2 -2.728370636295e-1 -4.770026375786e-2 -2.576886884908e-1 3.985766624054e-2 5.238474413474e-2 -6.099839415209e-2 6.521917185677e-2 -3.710843208080e-2 -1.641890212276e-1 6.766383073191e-2 -4.194673536581e-3 1.402095114030e-1 -2.350819790864e-1 
-4.599795234757e-2 2.107378472750e-1 2.881071272696e-2 -3.852529210381e-2 -8.645044289012e-2 -5.558452352450e-2 5.335638297737e-2 9.628463612245e-3 -7.069447172054e-2 4.270465112156e-2 5.562163280936e-2 3.427808747359e-1 -4.454405974353e-2 -4.702821849695e-2 -1.891452894991e-2 -3.325672071647e-2 -4.216505546019e-2 9.229220159616e-3 1.837874853242e-2 1.865047402280e-1 -6.189363581126e-2 -4.856956662386e-2 -1.860666907603e-1 2.774851066052e-1 -3.082024005358e-3 3.222208796746e-2 9.322863238851e-2 8.831219919787e-2 1.845419563609e-1 1.566938786498e-1 -1.908827443229e-2 4.288025571154e-2 -2.308019045095e-1 -3.272379054646e-2 -6.927002497919e-2 -1.369808861220e-1 -5.297212287573e-2 1.872025023515e-1 4.708531018282e-2 4.257932250596e-2 -1.019267019317e-1 -1.047302899003e-1 -3.227057389648e-2 4.238616049399e-2 1.612935852979e-2 -2.791021993457e-2 6.436882873895e-2 8.996869363613e-2 -8.948721485151e-2 9.173346637760e-2 1.461620458681e-1 -8.152354169824e-2 -1.408472854950e-2 -6.781157472234e-2 -4.136976625292e-2 
-6.618158773122e-2 2.375872512459e-2 8.824631126116e-3 -1.699502147176e-1 4.695156963327e-2 1.551756842044e-3 -3.806230681126e-2 -2.701004834989e-2 4.640792190200e-2 -1.572939819107e-1 -6.610917531724e-2 -3.786443654724e-2 2.787503646536e-1 1.612684755516e-2 -5.551712768827e-2 -2.018681978953e-1 4.742046501664e-2 6.038834999893e-2 4.154969402439e-1 -6.179037583047e-3 -1.803392059763e-3 -1.405775253927e-2 -1.586464950140e-2 -1.008880192950e-3 1.223734500125e-1 5.118588043654e-2 6.003949428918e-3 -1.293720964212e-1 -4.119953552133e-2 -4.245955532786e-2 2.933352739363e-1 1.203648480725e-1 5.045025252010e-2 -3.804979450101e-1 -1.393837479058e-1 3.513541522191e-2 2.454321176669e-1 -5.797890585020e-2 3.277499777903e-2 -9.304799867457e-2 1.701540707544e-1 -7.721913924380e-2 3.432163575249e-2 6.098974191996e-2 -5.747465707428e-3 -1.905763580987e-1 2.199018607378e-1 -8.842109317995e-3 1.014895485656e-1 -7.750647413029e-2 7.770223498193e-2 -3.138301115052e-1 6.338311673430e-4 1.425011343738e-2 5.499950152325e-2 
-3.316930484910e-1 -4.490774183427e-3 -1.291071693775e-1 2.868205626038e-1 -3.825321075003e-3 5.151971664590e-2 -1.418529115503e-1 1.018765754395e-3 7.080543579157e-2 -2.775699205036e-2 -3.394154923534e-2 1.400214774453e-1 -3.143931630036e-1 7.967609873100e-3 -1.030995328833e-1 1.119099897903e-1 1.205613480104e-1 -2.013765522599e-1 -7.444973198462e-2 1.360821932339e-2 6.700482391424e-3 -1.783904417082e-2 3.966583244484e-2 1.179543838551e-2 1.357931731169e-1 2.170286702549e-2 1.796760662302e-2 -3.478273851818e-2 -1.338857975427e-2 1.924004077956e-2 6.424041194912e-2 -3.106258442199e-2 1.568461935881e-1 2.901691482537e-2 6.633630546032e-3 8.949552353744e-2 8.546356350065e-2 -5.285365663845e-3 3.558449738185e-2 9.503909676523e-2 3.512126353561e-2 5.257233933983e-2 7.943242347232e-2 2.417923849963e-3 -1.447584999784e-1 -1.050163879885e-1 3.016982194739e-2 -7.930216853295e-3 1.646034718973e-1 -4.933540786941e-2 -4.048480382892e-2 -8.889798636863e-2 -2.570655256947e-2 8.159774705537e-2 -3.529510986532e-2 
-3.142616416727e-2 4.060773035592e-2 -8.365760201068e-3 -8.395747827293e-3 -8.502858902002e-4 -6.522236628307e-2 -5.672103117226e-2 -6.169306982299e-2 9.238133390037e-2 -7.112178745060e-2 -1.185532544364e-1 -2.914811846047e-1 1.345469974838e-2 1.332434711737e-1 2.124166705187e-2 1.189363341296e-1 6.435534718716e-3 -5.488932970205e-2 8.402103414649e-3 -2.182806357792e-1 1.535427116539e-1 5.076718843441e-3 1.717329368335e-2 6.029396711952e-2 -5.425286220383e-3 1.751952939355e-1 8.860293279948e-2 -2.960355934170e-2 9.784062569372e-2 -2.780573437274e-1 -1.720042824201e-2 1.021838928628e-1 1.142361790346e-1 1.862962909886e-1 -3.347257271759e-1 5.868565876997e-2 -2.840961063114e-2 1.676149848298e-1 1.742360831129e-1 -5.333592184694e-3 2.129182665278e-2 -2.087532043864e-1 -3.805984471758e-2 5.055495203821e-2 3.733243247045e-1 -2.070270369988e-2 -2.006738893997e-1 -2.291154200741e-1 1.991451520268e-2 9.265236531850e-2 5.791790434249e-3 1.531521847420e-2 2.890226023457e-2 -3.898258267348e-2 -1.046889438474e-1 
-1.528528422261e-1 5.972617330505e-2 3.298055405487e-2 1.416153011204e-1 6.540011281725e-2 -7.022615771543e-3 1.519424494145e-1 1.037470420466e-1 -7.347563646556e-2 4.751084628845e-2 -3.376916171036e-2 6.483217687446e-2 1.254989017443e-2 -4.831299790541e-2 -3.562598754658e-3 -7.241919739396e-2 5.292755422087e-2 3.578338222648e-2 -1.285218480232e-1 2.542107383956e-2 5.097841477085e-2 6.822474826047e-2 -2.201371366545e-1 -2.424389372331e-2 -5.709507084777e-2 7.115565714949e-2 -2.434830598201e-2 -4.995877206109e-2 9.120361159649e-2 6.608452814704e-2 -3.501938121919e-2 1.081959919268e-1 -6.877488471681e-2 2.244033859311e-1 -8.548040417490e-2 1.635694219491e-1 -1.587356081413e-1 6.564902928817e-2 1.713491205682e-2 9.888812681995e-2 1.904375165386e-2 -1.410956149014e-2 1.303213193141e-2 -1.288717398602e-2 -5.997702476385e-2 9.669427198340e-2 -1.559817684283e-1 -4.312857880025e-2 -1.458804521782e-1 1.566582157948e-1 1.169502493924e-2 -1.783373696428e-1 1.154876557925e-1 -1.265795999229e-2 -7.960436056125e-2 
-3.897505290460e-2 -8.857386183906e-3 2.102166316969e-1 -2.632239837767e-3 -1.702676215986e-2 -3.772411705459e-2 1.779032094897e-2 -8.014430994064e-3 1.195151504293e-1 2.131672835500e-2 2.584899652242e-3 4.005507102016e-2 1.459413412815e-2 3.487749133777e-3 -1.642164886559e-1 2.105960923513e-2 -3.121287522072e-2 -1.474346020718e-2 6.941251575308e-2 1.487093184742e-1 -7.883933616416e-2 -1.364454568235e-1 -8.803585282066e-2 8.522794369505e-3 6.147001735801e-2 9.172676326600e-3 -2.082346460375e-1 -2.094107037052e-1 1.505885429160e-2 2.071773535965e-1 -7.477866330219e-2 -1.902798634024e-2 -1.914860366447e-1 -9.545705289668e-2 -2.650629190703e-2 3.599511518079e-1 1.333264278804e-1 -1.958456933537e-2 1.131698324698e-1 -1.775396677001e-1 4.500726888119e-3 1.284025114044e-1 1.684171492205e-1 5.061379870391e-2 -2.322037469652e-1 1.520652145495e-2 -2.663291923040e-2 -2.022341600492e-3 -1.293684193006e-1 6.101943733887e-2 -4.826095691790e-2 1.245442404809e-2 1.669714796891e-1 -1.667538421433e-2 5.466512184351e-2 
-1.300174044894e-1 -8.690825286636e-2 3.847728058474e-2 6.754866778709e-3 3.345177698842e-2 2.259273456926e-2 -1.819177918789e-1 -3.135801264918e-2 -5.177446584324e-2 1.355213807971e-1 1.667976930653e-1 1.202840981438e-2 -8.404481529630e-2 4.360058948210e-3 -1.160334612506e-2 1.386068022923e-2 3.838442313923e-2 7.406072710448e-2 1.057857843763e-2 -4.269544710396e-2 -1.157448183901e-2 -4.239369830250e-2 -5.833902725536e-2 -2.334349587750e-2 -8.876264738663e-2 3.291802033364e-2 2.901013251299e-2 5.385116468272e-2 -7.436859248808e-2 -8.093158737453e-3 1.049043171522e-1 6.054074499268e-2 1.006753278359e-2 -8.335285942965e-2 -2.075643904681e-2 -5.621661800894e-2 3.880344581472e-2 -3.690734300792e-2 -1.209330905599e-1 6.623529394463e-2 -1.557500296930e-2 2.004257637637e-2 -5.228968886859e-2 -6.054537331144e-2 8.766404716412e-2 1.241842682336e-2 4.739745077054e-3 -1.289502083259e-2 -9.916372865811e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">4.682872337073e-2 6.616347189511e-2 8.532759338354e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.154969402439e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.081991092770e-1</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.154969402439e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017958916576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965632067911e-1 5.081513531713e-1 4.652401914717e-1 7.565156284853e-1 4.556950325990e-1 5.011848997069e-1 1.830839431678e-1 4.879932262662e-1 4.909712072508e-2 3.219168615644e-2 5.611325957348e-3 3.094804401088e-2 4.568325806690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020576724789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006313975516e-1 5.050237404805e-1 4.687506265958e-1 7.612500582394e-1 4.545966218308e-1 4.733027329170e-1 1.834574397842e-1 5.110977546676e-1 4.617793516215e-2 2.655261914835e-2 5.472066688717e-3 3.531439443353e-2 4.894933728974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987842904949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888550024504e-1 5.862000841867e-1 3.915423706358e-1 5.805876094483e-1 3.990503423754e-1 5.385114217953e-1 3.045390873328e-1 5.101992039399e-1 4.969496141656e-2 6.391157720649e-2 6.203680225171e-2 5.702195115821e-2 5.569249075157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035211027482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130123943220e-1 4.998031833041e-1 4.671496552516e-1 7.575661759303e-1 4.887785735254e-1 4.977495579026e-1 1.918724388409e-1 4.595056222666e-1 4.823743826510e-2 2.915119569808e-2 1.153187267424e-2 2.569076705194e-2 4.516215244886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013214333465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930218327301e-1 5.103093738165e-1 4.511552537439e-1 7.594258824791e-1 4.573481812707e-1 5.071643804334e-1 1.851916931854e-1 4.886200653130e-1 4.785878416998e-2 3.166595092809e-2 5.596142446283e-3 2.909997918956e-2 4.675681375899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995836322959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970435243443e-1 5.826256747603e-1 3.970137809840e-1 5.939158790626e-1 3.954974886984e-1 4.941774758682e-1 2.932965265099e-1 5.567137795864e-1 5.691768613304e-2 5.717491181851e-2 5.945449331861e-2 6.233021735985e-2 4.967488451536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981767550692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954584099354e-1 5.850030674249e-1 3.986674797198e-1 5.771907638608e-1 3.862047684776e-1 5.021427888712e-1 2.896763496294e-1 5.651296406577e-1 5.277950513177e-2 4.943597634677e-2 6.565931826131e-2 6.463649335426e-2 4.978298902127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019692097633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888856092156e-1 5.115892836890e-1 4.591197818938e-1 7.636815037758e-1 4.629762158528e-1 4.966394820308e-1 1.888560317063e-1 4.839382971228e-1 4.773051288785e-2 3.213432891911e-2 6.684583184125e-3 3.045576136328e-2 4.700070599166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988607549654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803952621015e-1 5.177167967614e-1 4.545944659841e-1 7.525262908884e-1 4.329298486064e-1 4.979978100395e-1 1.792692219985e-1 5.108696190300e-1 4.715258414810e-2 3.106245072316e-2 3.464758806611e-3 3.391360825542e-2 4.671483231114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997746412019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744172123042e-1 5.211463704692e-1 4.420592022627e-1 7.496966127765e-1 4.506644797446e-1 5.059129426176e-1 1.813970051427e-1 5.042116527418e-1 4.671596664977e-2 3.519629973507e-2 3.252189092080e-3 3.443192018605e-2 4.864455829708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008118047627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932226800550e-1 5.112047682949e-1 4.299639110858e-1 7.456272745617e-1 4.732036822446e-1 5.158908891950e-1 1.893889545005e-1 4.838553791905e-1 4.640046981164e-2 3.486500293081e-2 6.885601929986e-3 2.843425836635e-2 4.917517546021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973293400087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919614020217e-1 5.854200956324e-1 4.019921174212e-1 5.640659552917e-1 3.885729123979e-1 5.439675854654e-1 2.974224619449e-1 5.227053331956e-1 4.888505602782e-2 5.761466364842e-2 6.977030036323e-2 5.063210512259e-2 5.028341155384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020131868155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978900982292e-1 5.065652569058e-1 4.614251329228e-1 7.690425295530e-1 4.533737100069e-1 4.990179089452e-1 1.791118508582e-1 4.920189822811e-1 4.824975944246e-2 3.179164496736e-2 4.195188520484e-3 3.040291215065e-2 4.704689337173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018506201756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999632022637e-1 5.057993762469e-1 4.656728957727e-1 7.584361846117e-1 4.601705184467e-1 4.755568627351e-1 1.832987013194e-1 5.077656505295e-1 4.525523934593e-2 2.719321034416e-2 5.057961857361e-3 3.555036179081e-2 4.878603649214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956306973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893573586719e-1 5.848588997318e-1 3.934753633564e-1 5.982854083151e-1 4.017708598995e-1 5.348304329913e-1 3.012302993106e-1 5.021018752562e-1 5.137894960917e-2 6.248984488339e-2 5.710596399680e-2 6.011237198978e-2 5.795867896127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033590266500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130619680804e-1 4.988552075632e-1 4.624334974756e-1 7.583405672216e-1 4.755182324218e-1 5.006541191724e-1 1.957414498500e-1 4.682297340427e-1 4.834334045244e-2 2.996301699622e-2 1.029189037250e-2 2.603519128555e-2 4.612205156510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013825895599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938936869375e-1 5.106871321081e-1 4.531315460449e-1 7.559053146127e-1 4.679859731580e-1 5.055592381361e-1 1.840152909724e-1 4.815234262971e-1 4.722285877451e-2 3.287510899460e-2 5.691976876222e-3 2.844863810902e-2 4.688570457735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993992246009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918955370681e-1 5.852028511424e-1 3.876613007592e-1 5.963120134275e-1 3.949038176815e-1 5.010265796529e-1 2.948379766581e-1 5.552920210530e-1 5.837319736592e-2 5.892039779144e-2 5.778285215645e-2 6.147954655980e-2 5.030415469322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976443750409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935805852479e-1 5.854552948492e-1 4.048707544280e-1 5.632297680855e-1 3.941717044437e-1 5.024489841302e-1 2.962081983469e-1 5.576373633597e-1 5.138430873387e-2 4.705306765199e-2 6.831986296139e-2 6.374414298694e-2 4.833971518395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012841513754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913161537405e-1 5.106141534684e-1 4.597009954745e-1 7.476118832143e-1 4.675905235409e-1 4.993922301755e-1 1.973836304173e-1 4.775418739562e-1 4.787852580412e-2 3.085900269465e-2 8.320422753148e-3 2.899442383205e-2 4.563769468208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997193377975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788877671525e-1 5.182070770262e-1 4.469990639774e-1 7.599814271034e-1 4.434002889731e-1 5.067113388152e-1 1.746387993073e-1 5.043694401636e-1 4.796541900902e-2 3.229492007112e-2 1.974014091854e-3 3.484021483458e-2 4.692360744982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999626087617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830527861852e-1 5.161929879426e-1 4.456826490681e-1 7.549638726678e-1 4.511195082486e-1 4.983188902615e-1 1.789614339775e-1 5.056188815592e-1 4.553286896712e-2 3.324990885160e-2 3.202713523750e-3 3.488725110722e-2 4.884233525672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994094488704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803581944473e-1 5.185524650258e-1 4.394913037966e-1 7.492317071663e-1 4.495608926162e-1 5.031486722435e-1 1.796689021995e-1 5.070900605904e-1 4.542147543584e-2 3.286709269410e-2 3.169730256255e-3 3.543479987889e-2 5.009919235365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017326560177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957481474510e-1 5.093570118152e-1 4.555333349263e-1 7.561104215400e-1 4.896846638338e-1 4.997610466256e-1 1.865129538278e-1 4.647378007496e-1 4.659823219964e-2 3.168286444062e-2 8.098046989990e-3 2.716409956897e-2 4.633793620860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010611360114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971723082676e-1 5.083820157709e-1 4.508663157437e-1 7.432389640124e-1 4.689539885369e-1 5.020827795528e-1 1.904479965540e-1 4.870746843803e-1 4.685766964091e-2 3.379543003418e-2 6.499058609623e-3 2.793294943745e-2 4.730719957288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023578136217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965308169580e-1 5.063367497084e-1 4.619689360177e-1 7.730790484711e-1 4.522372632610e-1 4.811222710007e-1 1.785603543975e-1 5.110197527161e-1 4.672127604607e-2 2.692799180667e-2 4.376533612704e-3 3.536134073586e-2 4.933580148496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983162467058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932466902293e-1 5.875206322264e-1 3.850367339938e-1 5.665542513616e-1 4.210102828970e-1 5.430464157675e-1 2.966702671579e-1 5.090254652304e-1 4.746645588762e-2 6.396388428879e-2 6.517595936298e-2 5.093760091715e-2 5.350782773790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.971821913860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882424876432e-1 5.909892310889e-1 3.982984396176e-1 5.886937220051e-1 3.678757060117e-1 5.447641183366e-1 2.830037524783e-1 5.307161540977e-1 5.216128714917e-2 5.403939679075e-2 5.675289239064e-2 6.431698108149e-2 5.196774516879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982233090346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984507846751e-1 5.812850051930e-1 3.978786589118e-1 5.829275932054e-1 4.005883699040e-1 5.384136237559e-1 2.943417383931e-1 5.106863333007e-1 4.957127248137e-2 5.781675531577e-2 6.537367360487e-2 5.335547655447e-2 5.154380505072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994096280351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915312495458e-1 5.826809488534e-1 3.995965777273e-1 5.886134111386e-1 3.984539994682e-1 5.336432162816e-1 3.020837910197e-1 5.107178770158e-1 5.084926439537e-2 6.414126099455e-2 6.022956231983e-2 5.638151457864e-2 5.517360701258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035248987182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151784009178e-1 4.977840684226e-1 4.657987093441e-1 7.798159404788e-1 4.647590640472e-1 4.761928109505e-1 1.742520071647e-1 5.011569586047e-1 4.713544525400e-2 2.672255732156e-2 6.329171421522e-3 3.167453418833e-2 4.844931906584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000221095110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773371442518e-1 5.173833604656e-1 4.454022173966e-1 7.541835849798e-1 4.475441666333e-1 4.988560384030e-1 1.821399570452e-1 5.083742140841e-1 4.646512469896e-2 3.421087020844e-2 2.313403802306e-3 3.764730823059e-2 4.836370491017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994529017750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768749155969e-1 5.182291320925e-1 4.526021278297e-1 7.491539803193e-1 4.357876575475e-1 4.992549962685e-1 1.843198024592e-1 5.116620432655e-1 4.735910377431e-2 3.307102845366e-2 3.584496520012e-3 3.571513305773e-2 4.691460056512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013279730879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909056328361e-1 5.109412161258e-1 4.406191926541e-1 7.553590525953e-1 4.701187365896e-1 5.177262012829e-1 1.859194840112e-1 4.778917907619e-1 4.995062316380e-2 3.533298672161e-2 5.298818480469e-3 2.756102982608e-2 4.565496583013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010060987701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944756476616e-1 5.093275562127e-1 4.426059786496e-1 7.558554838881e-1 4.620969521952e-1 5.166759019985e-1 1.833324571275e-1 4.828605099906e-1 5.015936753911e-2 3.395820279121e-2 4.936479282152e-3 2.844568175309e-2 4.533076861132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975277507155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889746759678e-1 5.872229448276e-1 3.959516906315e-1 5.791094480335e-1 3.820979567577e-1 5.427816072899e-1 2.949205435734e-1 5.249895178991e-1 5.088556912296e-2 5.781250359164e-2 6.430578278316e-2 5.486535516297e-2 5.135991151391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995443405841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803959958735e-1 5.163650807195e-1 4.575383092256e-1 7.517783667620e-1 4.465687393465e-1 4.967638824467e-1 1.856746011957e-1 4.949853790398e-1 4.842511771967e-2 3.514536262215e-2 4.170852413734e-3 3.243968149799e-2 4.519203697801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998281901479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821681812618e-1 5.155652971934e-1 4.477363201353e-1 7.595161085602e-1 4.539949712536e-1 4.957589874937e-1 1.800689483996e-1 5.003523615087e-1 4.640741958708e-2 3.201576582882e-2 3.924180049577e-3 3.373446744371e-2 4.703889276348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000334592440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808481264315e-1 5.177289644525e-1 4.490419893867e-1 7.625738721166e-1 4.594365818787e-1 4.977735522611e-1 1.733917443437e-1 4.950548977047e-1 4.635093951639e-2 3.428660371348e-2 2.430756915833e-3 3.354450523943e-2 4.787205847926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995811743247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833616402902e-1 5.161522021483e-1 4.535749408884e-1 7.621578734300e-1 4.410629805442e-1 4.987111127636e-1 1.727459191543e-1 5.039616657928e-1 4.769727134693e-2 3.510405733305e-2 1.953460219251e-3 3.272515857801e-2 4.660346075746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000465146301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831896522569e-1 5.150783101116e-1 4.498315026408e-1 7.674609074786e-1 4.472269902314e-1 4.955479386755e-1 1.727401074048e-1 5.044801351892e-1 4.617071431458e-2 3.503573983300e-2 2.413326442589e-3 3.350319762997e-2 4.778662409217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998080937710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853049645304e-1 5.146566710478e-1 4.485042641666e-1 7.657339896628e-1 4.504322500917e-1 5.073627029327e-1 1.673091593412e-1 4.948840728540e-1 4.860131767977e-2 3.567537761977e-2 2.103234041616e-3 3.228139073574e-2 4.523154300609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000153543680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856089166643e-1 5.140508108778e-1 4.458598092846e-1 7.685520907755e-1 4.526008105883e-1 5.080144906569e-1 1.685928243358e-1 4.934061754613e-1 4.856411283338e-2 3.577342981538e-2 1.887536942718e-3 3.187227113660e-2 4.537026430784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991339929624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790097172079e-1 5.174835648778e-1 4.503578693353e-1 7.463854470485e-1 4.428789702985e-1 5.046573852190e-1 1.875710175309e-1 4.976456163055e-1 4.892000310580e-2 3.567499792784e-2 3.270117338345e-3 3.183369757792e-2 4.565152585069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013398153202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928575649138e-1 5.100181836262e-1 4.782905242984e-1 7.482779571209e-1 4.423159181293e-1 4.661455969453e-1 1.938492588973e-1 5.199763306989e-1 4.573442888775e-2 2.490016176421e-2 7.560314508169e-3 3.532963061417e-2 4.814228279734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999976727812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762385822439e-1 5.189563144959e-1 4.456383958040e-1 7.600954151039e-1 4.466037693954e-1 5.035475408522e-1 1.769563767401e-1 5.053880817436e-1 4.739413885860e-2 3.360755764460e-2 2.196620991517e-3 3.584156828977e-2 4.751236564882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994111417682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785282748782e-1 5.191757723517e-1 4.482946445255e-1 7.449418784563e-1 4.464799507759e-1 5.006794207859e-1 1.850078397181e-1 5.066034619100e-1 4.713870364209e-2 3.280660275021e-2 4.239055439776e-3 3.295726362194e-2 4.725854882654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015564236374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997479089689e-1 5.048725385022e-1 4.922553839169e-1 7.412233840941e-1 4.489687732182e-1 4.539473984376e-1 2.000543811317e-1 5.133280382092e-1 4.522294444563e-2 2.483910902305e-2 9.191319645859e-3 3.466941960754e-2 4.724363717294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995915519224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765462014021e-1 5.188377355425e-1 4.485196002882e-1 7.429900670503e-1 4.434018729375e-1 5.064164280110e-1 1.905704864130e-1 5.014746717260e-1 4.861499717500e-2 3.580919665150e-2 4.442764121939e-3 3.255624744031e-2 4.573525046449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990983704844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774153684024e-1 5.208945947332e-1 4.392077665457e-1 7.502083604727e-1 4.442897875971e-1 5.075305944932e-1 1.774490405081e-1 5.092930206270e-1 4.795843487209e-2 3.298449563729e-2 2.609107677415e-3 3.339107592598e-2 4.775205735222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998783736314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745907813142e-1 5.204344626520e-1 4.510147713875e-1 7.501671107484e-1 4.375996164660e-1 5.010730333003e-1 1.803495710240e-1 5.144081899512e-1 4.726237993238e-2 3.238361599184e-2 2.733052270323e-3 3.875673684465e-2 4.801041443115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025935591591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060724686578e-1 5.002646045328e-1 4.796168456622e-1 7.722180991809e-1 4.530945068475e-1 4.650546454725e-1 1.803970528234e-1 5.070677826204e-1 4.594568354982e-2 2.633010702733e-2 7.140940454382e-3 3.518451412084e-2 4.754834064108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996680847643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782881531425e-1 5.184866075295e-1 4.480773930137e-1 7.569145743634e-1 4.465820224799e-1 5.013898966792e-1 1.799569560164e-1 5.035503072145e-1 4.691711871047e-2 3.408480776357e-2 2.654545698074e-3 3.235601110690e-2 4.742245392456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995744729568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820618861291e-1 5.169367654927e-1 4.473127997442e-1 7.592880116896e-1 4.500467607339e-1 5.026258609477e-1 1.759932531841e-1 4.991587002268e-1 4.776158494354e-2 3.355342684075e-2 3.173915153997e-3 3.135763830810e-2 4.647412617313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003233945299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854873487856e-1 5.144152552996e-1 4.554559873545e-1 7.520644896562e-1 4.461148507875e-1 4.991834556895e-1 1.787025543864e-1 5.035331355069e-1 4.815544133224e-2 3.295027461966e-2 3.703567737453e-3 3.703227250998e-2 4.643531163307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021945507106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027520400017e-1 5.033912607907e-1 4.862285902289e-1 7.529231407917e-1 4.533337397829e-1 4.604441829440e-1 1.927635445955e-1 5.090221363886e-1 4.529504069080e-2 2.480864872345e-2 8.643604605931e-3 3.496018845857e-2 4.737938910332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995548022411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828517563267e-1 5.159925257226e-1 4.526177414961e-1 7.564869371225e-1 4.481106055266e-1 5.003927351811e-1 1.780219668750e-1 4.970795264748e-1 4.813802357636e-2 3.461209456167e-2 3.143650834846e-3 3.204084799968e-2 4.605961071331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995152981140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826780774295e-1 5.169994072516e-1 4.495402222383e-1 7.631746277557e-1 4.517000552460e-1 4.981829595944e-1 1.706661270099e-1 5.006634904490e-1 4.680722242392e-2 3.273185132048e-2 2.160491218840e-3 3.242924052083e-2 4.741920868144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993516443824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799689308784e-1 5.180170390632e-1 4.517574632744e-1 7.518391866179e-1 4.502105224211e-1 4.950428567059e-1 1.816242912673e-1 5.013605815182e-1 4.719025201566e-2 3.207787565444e-2 4.303530677597e-3 3.362124993842e-2 4.650266379192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995524700835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812646176669e-1 5.160595187015e-1 4.655487537285e-1 7.468940493026e-1 4.463748635622e-1 4.872643249348e-1 1.902684802199e-1 4.958889497283e-1 4.780063356583e-2 3.385194183506e-2 6.125117581782e-3 3.306771126535e-2 4.511573874254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012578017010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899022714405e-1 5.115279593407e-1 4.785082813893e-1 7.535514349788e-1 4.503104845179e-1 4.644846893707e-1 1.899767103870e-1 5.133547443877e-1 4.517473927377e-2 2.563720302300e-2 7.611737380799e-3 3.436733317234e-2 4.817042834691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995604004413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803932968029e-1 5.174590270843e-1 4.466020582539e-1 7.515196259249e-1 4.519969342587e-1 5.048474685759e-1 1.801064383574e-1 4.977010916758e-1 4.779127859111e-2 3.447510166680e-2 3.295696754639e-3 3.333893328533e-2 4.607705318181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997312675427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816764357241e-1 5.168350335491e-1 4.466613317135e-1 7.677674607284e-1 4.520020932684e-1 5.041251680746e-1 1.702184979799e-1 4.960933440755e-1 4.840407519297e-2 3.367060174076e-2 2.168158564935e-3 3.153365596469e-2 4.615681884975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001653160966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772997834558e-1 5.188650536472e-1 4.550357154523e-1 7.551097144599e-1 4.501077580522e-1 4.912659167866e-1 1.836090410860e-1 5.032691515743e-1 4.591121548965e-2 3.522421517382e-2 4.019534747709e-3 3.400533243014e-2 4.793072861033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002489737655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844722769390e-1 5.148633081177e-1 4.509685737402e-1 7.585118224106e-1 4.533573371772e-1 4.942120236784e-1 1.769358342453e-1 5.023358527923e-1 4.625201619141e-2 3.319466942462e-2 3.400546521288e-3 3.631201525631e-2 4.767346116103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994955648378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765383996088e-1 5.191892398444e-1 4.438122067073e-1 7.505210290405e-1 4.395837125837e-1 5.087530139759e-1 1.817996557934e-1 5.073498599609e-1 4.825158739038e-2 3.437234706416e-2 2.842745693347e-3 3.521153997969e-2 4.673031073537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016086616065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968158877993e-1 5.077286710402e-1 4.377066573187e-1 7.577650485738e-1 4.725940586877e-1 5.144176112952e-1 1.870533850803e-1 4.794379178547e-1 4.821163791934e-2 3.446462933899e-2 5.558839745773e-3 2.712784274252e-2 4.720442866835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983433005945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890755451920e-1 5.866041583407e-1 3.876095602258e-1 5.871283274174e-1 3.917250617671e-1 5.486814972460e-1 2.942887393566e-1 5.161263948054e-1 5.184668144572e-2 6.000539553961e-2 5.969040121041e-2 5.678306631860e-2 5.386817707957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017623623850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922599959081e-1 5.098246107759e-1 4.804084618863e-1 7.461907684931e-1 4.472101937569e-1 4.664952714119e-1 1.961290540651e-1 5.143063476672e-1 4.549977727866e-2 2.480246983491e-2 7.855871208980e-3 3.864952042591e-2 4.799128113677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013777561474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911666368319e-1 5.127180873295e-1 4.722947712074e-1 7.676006137863e-1 4.350733499920e-1 4.735378886441e-1 1.713734053573e-1 5.248965540968e-1 4.673464296005e-2 2.589769979314e-2 4.176412842534e-3 3.880083665617e-2 4.950666197673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977858914178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937479250061e-1 5.865406544269e-1 3.805636945611e-1 5.765319985805e-1 3.973445455346e-1 5.504543701855e-1 2.933727814495e-1 5.191502983364e-1 5.011974725374e-2 6.072005385874e-2 6.514549744341e-2 5.137537906351e-2 5.279196847811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016848589503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943507457664e-1 5.082262727225e-1 4.427864110476e-1 7.568596695582e-1 4.795668836495e-1 5.096141993157e-1 1.906932752672e-1 4.739324963406e-1 4.698101621045e-2 3.411208641016e-2 6.848472974314e-3 2.596425769359e-2 4.691280254701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013022574040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917075902122e-1 5.091531590734e-1 4.594278904607e-1 7.601803231167e-1 4.554216630590e-1 5.005147947053e-1 1.867774132204e-1 4.879308273659e-1 4.859635302360e-2 3.138493128028e-2 6.913139066553e-3 2.902303901589e-2 4.599145044034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994537598109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766518584898e-1 5.196579397156e-1 4.376500685322e-1 7.518489185095e-1 4.526521993189e-1 5.060120316996e-1 1.780876672410e-1 5.066908983969e-1 4.605206248704e-2 3.353670721067e-2 2.662046054080e-3 3.401117194694e-2 4.902402850631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996385131581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757735697210e-1 5.193236162380e-1 4.382507156027e-1 7.539226613467e-1 4.558895565607e-1 5.059560305589e-1 1.795177826316e-1 5.034871227299e-1 4.580003975482e-2 3.364376973140e-2 3.188549845759e-3 3.297352824203e-2 4.865818861781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015576088714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983294323965e-1 5.084008273139e-1 4.619021016864e-1 7.546213541423e-1 4.549237622205e-1 5.081173699111e-1 1.816443636385e-1 4.845977297182e-1 4.973706406979e-2 3.487038688216e-2 5.051073030587e-3 2.790530516387e-2 4.547531854019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038479844690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.087254710782e-1 5.053508746176e-1 4.720276312694e-1 7.636704106787e-1 4.941764361530e-1 4.961866789615e-1 1.822499612098e-1 4.549000679112e-1 4.888573016837e-2 2.985852146193e-2 1.177567515714e-2 2.462449893573e-2 4.604788708778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974954462271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944724815563e-1 5.878833473577e-1 4.058544385923e-1 5.582706762060e-1 3.962847336552e-1 5.118446176614e-1 2.874301316085e-1 5.557302141114e-1 5.108053547500e-2 4.638851939063e-2 6.819591061338e-2 6.334769147537e-2 4.817116456741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995266073933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966268495592e-1 5.843614063171e-1 3.828731036962e-1 5.997621286251e-1 4.022179072981e-1 5.115713010148e-1 2.889161729681e-1 5.445468733422e-1 5.913913839453e-2 6.301652991417e-2 5.363349801173e-2 5.929357498668e-2 4.930758980459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024478667881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024825712322e-1 5.056949805297e-1 4.630612513851e-1 7.587829793069e-1 4.560594282020e-1 5.031823866612e-1 1.789544538244e-1 4.913121975833e-1 4.944892013282e-2 3.415322182428e-2 3.813036901703e-3 3.001368769614e-2 4.751955260158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992851015946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997909437647e-1 5.802082218927e-1 4.016226213624e-1 5.991540140075e-1 3.783361506122e-1 5.355395105454e-1 2.953488900342e-1 5.221186355974e-1 5.273804603205e-2 5.659336003386e-2 5.708116555558e-2 5.982371519781e-2 5.449574131018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977991057779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897851949768e-1 5.878167588564e-1 3.848530236846e-1 5.543210612599e-1 4.201495223732e-1 5.430157236590e-1 3.039652529657e-1 5.103811385317e-1 4.669011783205e-2 6.334220421618e-2 6.900119872350e-2 5.131159909854e-2 5.335826160109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020258401405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004365299476e-1 5.052437919543e-1 4.683668021892e-1 7.638630837349e-1 4.523866773730e-1 4.746558833486e-1 1.816229654369e-1 5.109618087800e-1 4.597717765300e-2 2.650249905867e-2 5.562708020430e-3 3.553157693695e-2 4.914689697207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994240132770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768243503245e-1 5.184220476831e-1 4.553768882012e-1 7.524976748729e-1 4.417124359635e-1 4.965367571742e-1 1.820271580748e-1 5.057874721825e-1 4.781154726469e-2 3.093742921017e-2 3.619146937566e-3 3.626306857790e-2 4.642415630316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978846768328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859944170316e-1 5.905946893368e-1 3.855868149411e-1 5.595686126642e-1 4.155571169741e-1 5.485108604464e-1 2.949563352013e-1 5.181437437209e-1 4.724972058802e-2 6.114953835784e-2 6.737983699008e-2 5.069942858614e-2 5.345565348995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996308226633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026597760070e-1 5.795058393700e-1 4.017819542176e-1 5.950592444634e-1 3.960380055459e-1 5.323045806805e-1 2.939574147590e-1 5.143177889262e-1 5.131650329774e-2 5.799514856043e-2 5.841363158356e-2 5.837119643265e-2 5.458714278860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018950224084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006414635000e-1 5.042269097989e-1 4.944660444673e-1 7.513899994571e-1 4.502494313701e-1 4.498216176618e-1 1.936703714707e-1 5.136414447853e-1 4.522790211599e-2 2.442307406758e-2 8.200834822280e-3 3.556497664826e-2 4.742615391861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995351462895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855608079494e-1 5.154740040231e-1 4.533455726821e-1 7.535707846900e-1 4.499000071438e-1 4.932325824635e-1 1.784107838496e-1 5.031769250638e-1 4.672145808799e-2 3.169270368646e-2 3.682414773094e-3 3.357834372988e-2 4.700507475177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974247823629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827760651477e-1 5.932480389942e-1 3.980551035959e-1 5.589107808532e-1 3.945363822445e-1 5.428785740784e-1 2.981022355028e-1 5.265967982584e-1 4.833098719989e-2 5.819707489727e-2 6.772573307862e-2 5.314834685975e-2 5.174170291831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027864084710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042658072457e-1 5.074361253232e-1 4.389118649602e-1 7.672797642298e-1 5.076771861233e-1 5.156307858103e-1 1.765761280466e-1 4.503119042974e-1 4.858478098517e-2 3.145647254442e-2 1.018930558187e-2 2.354775803748e-2 4.599620152441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994404982352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784662205377e-1 5.175845130129e-1 4.565682267369e-1 7.448897393625e-1 4.395030813003e-1 5.053534607826e-1 1.873015759415e-1 4.984506721310e-1 4.975885146056e-2 3.547627434620e-2 3.373187570186e-3 3.246834772808e-2 4.521083144214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991094007073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769226781847e-1 5.191512271662e-1 4.480873971508e-1 7.504137283871e-1 4.446951948356e-1 5.032509662329e-1 1.798756622791e-1 5.049841578124e-1 4.759195791844e-2 3.316993256562e-2 3.328831537272e-3 3.313367756515e-2 4.648859543786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034088660994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.171313857309e-1 4.971652308142e-1 4.721424572403e-1 7.476928574091e-1 4.810593180120e-1 4.892679707559e-1 2.026862405312e-1 4.669876383929e-1 4.804095320047e-2 2.653330928966e-2 1.303289305094e-2 2.768166537547e-2 4.466674119102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983405382835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.820441973409e-1 5.890307740590e-1 3.932158254381e-1 5.835868182134e-1 3.936650955128e-1 5.363559060476e-1 3.026586028231e-1 5.151604779757e-1 5.059700110077e-2 6.198226421670e-2 5.895321412465e-2 5.943034514880e-2 5.672486083287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021356402324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034528755699e-1 5.040198900683e-1 4.749829781310e-1 7.563388880280e-1 4.574835006540e-1 4.678112596000e-1 1.878025908553e-1 5.070108916925e-1 4.580639704234e-2 2.640606656617e-2 6.526700092312e-3 3.530023545259e-2 4.841412857142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017376191353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990011372010e-1 5.053751187401e-1 4.683371121782e-1 7.537564999264e-1 4.484500370095e-1 4.902953225630e-1 1.946664843024e-1 4.954837601133e-1 4.786366336680e-2 3.016462925468e-2 6.964553050978e-3 3.127806025369e-2 4.573981339333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010861140275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942357994375e-1 5.085832618092e-1 4.605923243676e-1 7.533735606516e-1 4.469649400347e-1 4.939491304564e-1 1.943392238477e-1 4.957577312743e-1 4.793276719248e-2 3.031640371642e-2 7.476479725983e-3 3.125957925794e-2 4.607993850322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994181716952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943762521270e-1 5.811021704989e-1 3.966972270279e-1 5.884214112571e-1 3.986409026626e-1 4.778364039988e-1 3.011560885564e-1 5.668573046208e-1 5.437285765839e-2 5.139578069044e-2 6.508909764867e-2 6.612527009182e-2 5.211095011305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996502480500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054811001143e-1 5.769617445430e-1 4.014518655293e-1 5.962084667895e-1 4.055907191017e-1 4.720691845682e-1 2.977331424327e-1 5.557271170256e-1 5.493060817720e-2 5.204152084138e-2 6.321373308210e-2 6.433247420352e-2 5.076080409166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008492779033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915629752377e-1 5.098876026217e-1 4.574580575645e-1 7.510633360461e-1 4.440872594528e-1 4.983043162579e-1 1.959196581000e-1 4.958020032324e-1 4.860591477281e-2 3.223188423594e-2 6.523896465468e-3 3.114623160766e-2 4.589964343844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015531143163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880699352508e-1 5.130875639407e-1 4.652428036556e-1 7.548742780341e-1 4.428509554788e-1 4.816298578893e-1 1.854890235492e-1 5.216322364699e-1 4.626314081406e-2 2.645331871471e-2 5.142260592381e-3 3.578768490956e-2 4.900808386371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998326838384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774069605771e-1 5.196002088370e-1 4.325722355933e-1 7.572113402778e-1 4.494886519312e-1 5.111384820944e-1 1.783493754223e-1 5.051668986419e-1 4.723679446044e-2 3.421915736712e-2 2.645867981736e-3 3.498941116691e-2 4.830145403247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995563138949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752097833007e-1 5.206519370922e-1 4.459685424658e-1 7.513844320097e-1 4.438213248059e-1 5.006005274071e-1 1.815703643429e-1 5.088140535872e-1 4.669177215040e-2 3.381462371367e-2 3.340095072022e-3 3.505832089785e-2 4.863736210366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016570366127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971891128603e-1 5.073022320318e-1 4.676952684033e-1 7.639100732541e-1 4.447247787070e-1 4.773619669735e-1 1.797652479427e-1 5.171206395836e-1 4.591382630445e-2 2.661400464299e-2 4.790227738067e-3 3.527417767136e-2 4.890881001404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995356222896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.740034213946e-1 5.214073342283e-1 4.454259704645e-1 7.507153371785e-1 4.429001019798e-1 5.094045782886e-1 1.796743990610e-1 5.062678382798e-1 4.841655889375e-2 3.427792660765e-2 2.414174408287e-3 3.343175752939e-2 4.701682458228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992512819190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777324249813e-1 5.190333245770e-1 4.475891489991e-1 7.524001467449e-1 4.378151112915e-1 5.011500637827e-1 1.784777288734e-1 5.135395700876e-1 4.735877910129e-2 3.305951234749e-2 2.806838510832e-3 3.399270399879e-2 4.755746589388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997252067401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813434588600e-1 5.162628963029e-1 4.485864477668e-1 7.638467170523e-1 4.433764569424e-1 5.006784958491e-1 1.729754190337e-1 5.063411925793e-1 4.694096554362e-2 3.288211727716e-2 2.060914862268e-3 3.461731194879e-2 4.733967338288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997133233108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816785465339e-1 5.170072589376e-1 4.446875367777e-1 7.623121200183e-1 4.448983287471e-1 5.064097636655e-1 1.705952804830e-1 5.063434167340e-1 4.689521010771e-2 3.271346120691e-2 1.639583736543e-3 3.422964104384e-2 4.772308511559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020224134890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991702262197e-1 5.059119019991e-1 4.678534704991e-1 7.627345936733e-1 4.548564078398e-1 4.998915520347e-1 1.803058096800e-1 4.855836819112e-1 4.949045117616e-2 3.445664811424e-2 5.397249070622e-3 2.876610950846e-2 4.580603316349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993695160558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760637447342e-1 5.188369367846e-1 4.367486579350e-1 7.527715499769e-1 4.535008020038e-1 5.108659294816e-1 1.813222951836e-1 4.987856353139e-1 4.698771227666e-2 3.554682123614e-2 3.063105300147e-3 3.171009252845e-2 4.749187780344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016558368673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006139421316e-1 5.052980997755e-1 4.552024652970e-1 7.506739662873e-1 4.812625529992e-1 5.047824632526e-1 1.906480126979e-1 4.671305027506e-1 4.740770301953e-2 3.261224069428e-2 7.310946103363e-3 2.773774572460e-2 4.587772793986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996181612813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021101067406e-1 5.800837965898e-1 3.934126520642e-1 6.067125273707e-1 3.947416634221e-1 5.076555681844e-1 2.910362640615e-1 5.394165668995e-1 5.979692851572e-2 6.400840485732e-2 5.321954196232e-2 5.420988964151e-2 4.977770250372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016332882946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938681475254e-1 5.109577151748e-1 4.660522465330e-1 7.494014854207e-1 4.662839948186e-1 4.979335614781e-1 1.883157597595e-1 4.814916061361e-1 4.778570994483e-2 3.330053522979e-2 7.188376762394e-3 2.710818589417e-2 4.664555826819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987375054501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915176756922e-1 5.850059490825e-1 4.129106911563e-1 5.688398725241e-1 3.943284024900e-1 5.028565318352e-1 2.976145282882e-1 5.519405962823e-1 5.338665482752e-2 5.132177048999e-2 6.641406311890e-2 6.437224577905e-2 4.686607293457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996666412235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.055733483422e-1 5.775686651241e-1 4.043492162458e-1 6.009261002781e-1 3.945657674149e-1 5.054505745871e-1 2.897179216981e-1 5.397927497609e-1 5.725106428598e-2 5.947918689791e-2 5.758533747117e-2 5.594778553256e-2 4.845869459602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016732008934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985642852386e-1 5.052344186347e-1 4.572091645211e-1 7.482676665396e-1 4.843433412517e-1 5.034445860884e-1 1.951740309339e-1 4.637142066084e-1 4.728077802028e-2 3.249527959256e-2 8.330212425706e-3 2.741002448024e-2 4.526401459842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994347874599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819446597754e-1 5.170525563792e-1 4.495360289196e-1 7.580131956512e-1 4.445542055302e-1 5.023896546208e-1 1.742448027646e-1 5.057396569199e-1 4.734966140035e-2 3.171765582406e-2 2.508231371907e-3 3.223768502546e-2 4.705988041624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992821337602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781855339921e-1 5.183588829135e-1 4.375524748392e-1 7.520801737715e-1 4.498720738123e-1 5.075593744229e-1 1.816587292280e-1 5.037535049196e-1 4.606915253244e-2 3.305994231998e-2 3.201693022336e-3 3.284557962502e-2 4.862422220324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995250829431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795364122128e-1 5.186627568055e-1 4.404954020355e-1 7.509183018248e-1 4.549722378992e-1 5.055475730038e-1 1.793513462295e-1 5.016218073950e-1 4.588489149813e-2 3.354557997933e-2 3.436360342721e-3 3.262790974846e-2 4.865025045640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994329211881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799728532333e-1 5.177430114150e-1 4.490495838421e-1 7.563239821792e-1 4.435062124526e-1 5.058826979545e-1 1.756173472789e-1 5.019907060366e-1 4.812210328207e-2 3.362909986625e-2 2.618230574156e-3 3.324738160057e-2 4.662600216540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994688000842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851312753872e-1 5.154521416993e-1 4.497631120996e-1 7.633344354934e-1 4.481492503417e-1 4.972784986734e-1 1.704832713274e-1 5.041881972569e-1 4.661421488964e-2 3.223709595736e-2 2.104193373131e-3 3.234507096339e-2 4.760724337980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995255981170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821582322073e-1 5.168428821407e-1 4.454610849760e-1 7.603743230971e-1 4.485537011035e-1 5.060227475747e-1 1.716808770694e-1 5.032787237833e-1 4.743096987926e-2 3.228727743208e-2 1.712123533072e-3 3.218160988082e-2 4.727142849291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994652270501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828677174967e-1 5.159009131957e-1 4.495295245025e-1 7.586674738524e-1 4.483840096737e-1 5.014867234069e-1 1.756912805493e-1 4.993522025939e-1 4.763904878708e-2 3.264468281034e-2 2.649892843706e-3 3.336697088506e-2 4.647182990419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019306513060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011939093983e-1 5.061664839185e-1 4.802731227480e-1 7.554664002182e-1 4.510607727614e-1 4.656674778166e-1 1.846816001717e-1 5.131035103316e-1 4.544489488828e-2 2.508005154988e-2 5.901162999144e-3 3.647235609162e-2 4.879477016624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996561014119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787853641504e-1 5.185133899696e-1 4.445023860312e-1 7.561729838921e-1 4.491639920310e-1 5.060371882512e-1 1.773798843403e-1 5.016395817951e-1 4.814488258764e-2 3.357166663777e-2 2.551207052100e-3 3.351178185196e-2 4.658670552858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994783437962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834854244176e-1 5.159431804883e-1 4.510498310116e-1 7.597418693043e-1 4.449837441268e-1 5.003798724735e-1 1.746791905823e-1 5.012691341958e-1 4.783398542770e-2 3.342334887304e-2 2.653627383701e-3 3.290903409168e-2 4.643119558570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020061978889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001797748108e-1 5.062344798876e-1 4.534797794046e-1 7.569028700283e-1 4.839987550057e-1 4.989928442702e-1 1.860200671852e-1 4.728180578170e-1 4.698906758535e-2 3.314530365464e-2 6.352667625726e-3 2.807161451373e-2 4.687669710036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992672906152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977114010983e-1 5.837775182443e-1 3.927663417336e-1 5.871989406620e-1 4.102803303133e-1 5.358558379521e-1 2.922263695492e-1 5.098537207076e-1 4.928023015247e-2 6.276498492027e-2 5.934661231798e-2 5.644021295468e-2 5.517040554660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997346216421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755142461325e-1 5.201491028142e-1 4.511257363682e-1 7.574515357687e-1 4.437177558995e-1 4.975395378677e-1 1.796820691287e-1 5.058070035782e-1 4.754908502416e-2 3.393196465547e-2 2.460406500814e-3 3.519224593511e-2 4.722552674765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008411255136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907705293891e-1 5.128926487098e-1 4.761905942071e-1 7.551880807146e-1 4.442281009210e-1 4.647291498699e-1 1.832687595637e-1 5.198683309278e-1 4.558473503554e-2 2.516103398851e-2 6.231626402730e-3 3.539740956352e-2 4.890025584292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972140232256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938438338046e-1 5.873049789599e-1 4.022147330479e-1 5.742141222653e-1 3.846401668408e-1 5.408701014100e-1 2.840522281597e-1 5.282279139597e-1 4.979896517214e-2 5.544420601766e-2 6.289545809189e-2 5.742872066429e-2 5.120480386241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035879695386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.169999699146e-1 4.967893466092e-1 4.724004669180e-1 7.669541235370e-1 4.694245089654e-1 4.716479073837e-1 1.843912067865e-1 4.968109506741e-1 4.617865034277e-2 2.691111942560e-2 9.460551931051e-3 2.956373495946e-2 4.834715793874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022619752754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912987301608e-1 5.112170013197e-1 4.474882402933e-1 7.672302309036e-1 4.709708558523e-1 5.013664680793e-1 1.776004989186e-1 4.893948042969e-1 4.725658494200e-2 3.668301819939e-2 5.174933858101e-3 2.882414596039e-2 4.811423996959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006413779685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811660485336e-1 5.148639922611e-1 4.440685849592e-1 7.725014155152e-1 4.517892319728e-1 5.002456528076e-1 1.736736164534e-1 5.017902866608e-1 4.654478217011e-2 3.429695859578e-2 1.647863765469e-3 3.588116913859e-2 4.794417685101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000215121214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803854279894e-1 5.159520111544e-1 4.484121287226e-1 7.538338748564e-1 4.545507111510e-1 4.975575004113e-1 1.834080276340e-1 4.984680194711e-1 4.659267917327e-2 3.500659359346e-2 3.431270943538e-3 3.540368838720e-2 4.721318772616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992572011923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795198944706e-1 5.190390452388e-1 4.481822829661e-1 7.525728695964e-1 4.430731509015e-1 5.064520492867e-1 1.775348892606e-1 5.005551736664e-1 4.903345880495e-2 3.356621333574e-2 2.503877839009e-3 3.424019528940e-2 4.629891126640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983391649084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909246924032e-1 5.853025184794e-1 3.871617698465e-1 5.938312902763e-1 3.896261816721e-1 5.456623513408e-1 2.873993819434e-1 5.229300598247e-1 5.048776489442e-2 6.053586375798e-2 5.789938472035e-2 5.673522531089e-2 5.489516461431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985819493907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917604173139e-1 5.866635509700e-1 3.915760070504e-1 5.749495690385e-1 3.919364788341e-1 5.463073606615e-1 2.951150256686e-1 5.235176837077e-1 5.026160691469e-2 6.013044885889e-2 6.597339273632e-2 5.568021587031e-2 5.194773628206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015108120317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933961787412e-1 5.109265963307e-1 4.766470000172e-1 7.615350218707e-1 4.462207166029e-1 4.664804206251e-1 1.814601820088e-1 5.176892343716e-1 4.622187842105e-2 2.493370518955e-2 5.686432714568e-3 3.527602788783e-2 4.863472553531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996765244417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800612262907e-1 5.173720168188e-1 4.481904460389e-1 7.554807486360e-1 4.481328798062e-1 5.026830358416e-1 1.779042243423e-1 5.031525532432e-1 4.765817120737e-2 3.294916383043e-2 2.547281006829e-3 3.388398922111e-2 4.674950813320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997342411046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790836783655e-1 5.183170428311e-1 4.430781446940e-1 7.572397923078e-1 4.428107064962e-1 5.067740916861e-1 1.761407532235e-1 5.101603193935e-1 4.706254848793e-2 3.280290055870e-2 1.954632592963e-3 3.363703718541e-2 4.828076322347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011923242487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923783320965e-1 5.102810358253e-1 4.442851652399e-1 7.566349794008e-1 4.700676941928e-1 5.097520258715e-1 1.829495475570e-1 4.844754582730e-1 4.762865822597e-2 3.298350880248e-2 5.211947624919e-3 2.815774380349e-2 4.711714557299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994235349248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807496007202e-1 5.178483760684e-1 4.506285019527e-1 7.548025158121e-1 4.405077278460e-1 5.054415456169e-1 1.755597382850e-1 5.045870586173e-1 4.825314036663e-2 3.333018526790e-2 2.675091716910e-3 3.331044352796e-2 4.654142344981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994564115815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816706690410e-1 5.175331875166e-1 4.417866595443e-1 7.500257913269e-1 4.541624024004e-1 5.031143466553e-1 1.802328781519e-1 5.025136487153e-1 4.567424638164e-2 3.302459952295e-2 3.604961946467e-3 3.263121254206e-2 4.858951207037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974236297400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921575328400e-1 5.870951966282e-1 4.301169648121e-1 5.492608788413e-1 3.885636493950e-1 4.964377624317e-1 2.968014705762e-1 5.578334129313e-1 5.042929730816e-2 4.433959780715e-2 7.105369245522e-2 6.363218308196e-2 4.651465829170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017753106972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930264657284e-1 5.111475777519e-1 4.648351189565e-1 7.537952798481e-1 4.647949246424e-1 4.980909807207e-1 1.865822348271e-1 4.835411814971e-1 4.751969303367e-2 3.215010448390e-2 7.251966525122e-3 2.826390487249e-2 4.675367408455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997950784905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761665541000e-1 5.198028387375e-1 4.452752604600e-1 7.592787645224e-1 4.442818642564e-1 5.062321989916e-1 1.754208355392e-1 5.072473321162e-1 4.773744334962e-2 3.458340649875e-2 1.815026036869e-3 3.259804725096e-2 4.751121304527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001631783649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829087997829e-1 5.150297693303e-1 4.526728630201e-1 7.646273342539e-1 4.439132356966e-1 5.004322701380e-1 1.759466994627e-1 5.019323365375e-1 4.789076427485e-2 3.463172974198e-2 2.614395353330e-3 3.282398023177e-2 4.620760582489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995458060433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781180469034e-1 5.180176712742e-1 4.404027789029e-1 7.530743619364e-1 4.518127273831e-1 5.087228022902e-1 1.809244877143e-1 4.986531704493e-1 4.745147428370e-2 3.558846497133e-2 3.160753611195e-3 3.261691519061e-2 4.691440552253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019599319151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953038598716e-1 5.074005464731e-1 4.636485857103e-1 7.678379328298e-1 4.493027603974e-1 5.040005190053e-1 1.794686346123e-1 4.889522805735e-1 4.971265192055e-2 3.352641394680e-2 5.685577694616e-3 2.918968389652e-2 4.556987221929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002184100567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835945363905e-1 5.157556385780e-1 4.536306511090e-1 7.628718511037e-1 4.406294380358e-1 5.062624544526e-1 1.717951823587e-1 5.018610751743e-1 4.939105698430e-2 3.660268883033e-2 1.711390676127e-3 3.268992204966e-2 4.538821482372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996960503111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773751840829e-1 5.188619273842e-1 4.458887778926e-1 7.590524320760e-1 4.465833515855e-1 5.021739887012e-1 1.749363496059e-1 5.069913690720e-1 4.692401838779e-2 3.554528427464e-2 2.161564708005e-3 3.275564063795e-2 4.771061470268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015554395712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914915360394e-1 5.110732268193e-1 4.470996082937e-1 7.568448996841e-1 4.769475674259e-1 5.075826620337e-1 1.833762406478e-1 4.794028447586e-1 4.762176955000e-2 3.366907750845e-2 5.880318662552e-3 2.735218297033e-2 4.721246131833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999142757416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790804570544e-1 5.180800616260e-1 4.435104744547e-1 7.603018192659e-1 4.469282219676e-1 5.046177338756e-1 1.756070636295e-1 5.068451656601e-1 4.670021783898e-2 3.356223861269e-2 1.948883653733e-3 3.366896450597e-2 4.829145527071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998294342254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815065859568e-1 5.162595044766e-1 4.425162078796e-1 7.622707818309e-1 4.501628760101e-1 5.053644481029e-1 1.730586655372e-1 5.042947037310e-1 4.698263117398e-2 3.334620809001e-2 1.983540656003e-3 3.308425915278e-2 4.746392965640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998678955498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806603526523e-1 5.170207309023e-1 4.466081015968e-1 7.570202433276e-1 4.420251721945e-1 5.040234975771e-1 1.780376036269e-1 5.094262536965e-1 4.763576911933e-2 3.196226408083e-2 2.478097640533e-3 3.451821809641e-2 4.726265098698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991784739684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906628230413e-1 5.860390031530e-1 3.987943053954e-1 5.933219516817e-1 3.823356305891e-1 5.391334679211e-1 2.921288917296e-1 5.241331618804e-1 5.164074600012e-2 5.946961126020e-2 5.831635253939e-2 6.129694508696e-2 5.451184940602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974703917817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927207215452e-1 5.871503309106e-1 3.791378388610e-1 5.771794329268e-1 4.022318926348e-1 5.525991585628e-1 2.844269891801e-1 5.232363815280e-1 4.819354796408e-2 6.082128148721e-2 6.432739621610e-2 5.011438223309e-2 5.256456376710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015368397439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917662607150e-1 5.100697217554e-1 4.633612121734e-1 7.679922317271e-1 4.483100674125e-1 4.792043169969e-1 1.766414648532e-1 5.170055306561e-1 4.647847586580e-2 2.642435446511e-2 4.202294382567e-3 3.444755619000e-2 4.946491024618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996101265406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783028699539e-1 5.185154906850e-1 4.522858997844e-1 7.546646443938e-1 4.459840424706e-1 4.974318596478e-1 1.778699321949e-1 5.050901901934e-1 4.727154339711e-2 3.465996381020e-2 2.735233785717e-3 3.434898684975e-2 4.694060823983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022549472754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996297969634e-1 5.063252472493e-1 4.617268352076e-1 7.640648658686e-1 4.556687480916e-1 4.806908331391e-1 1.771085127014e-1 5.131011293655e-1 4.636885400083e-2 2.693515283897e-2 3.720770490499e-3 3.710052752943e-2 5.010819930748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016448950144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971348626766e-1 5.081385818531e-1 4.432736361290e-1 7.650769208397e-1 4.686858717287e-1 5.100324448189e-1 1.765078098490e-1 4.855582134039e-1 4.861415614901e-2 3.328584928422e-2 3.602806129681e-3 2.935030692745e-2 4.718749035490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997356219943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802827765567e-1 5.170869730397e-1 4.482801716225e-1 7.621777142597e-1 4.402257054223e-1 5.060330292462e-1 1.752201010840e-1 5.041763956084e-1 4.857693477306e-2 3.428244628211e-2 2.173074526888e-3 3.272379073227e-2 4.611710678912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998292412695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787608587143e-1 5.179314173898e-1 4.396556283299e-1 7.624766758456e-1 4.495091445585e-1 5.058301282970e-1 1.728711987658e-1 5.073199362951e-1 4.683346073722e-2 3.470160023692e-2 1.723288273907e-3 3.255628004648e-2 4.812279520437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984528993703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874141492694e-1 5.854545493673e-1 4.047922261442e-1 5.919468946605e-1 3.836084382191e-1 5.323381600949e-1 2.965175024351e-1 5.189608557797e-1 5.201013318318e-2 5.875877655927e-2 5.761880561077e-2 6.078024009480e-2 5.432826228471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014068625524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961599220981e-1 5.076835889395e-1 4.506303144648e-1 7.555782218645e-1 4.669210220945e-1 5.029301904484e-1 1.845143923128e-1 4.868890397747e-1 4.742063973537e-2 3.290680678523e-2 5.178316319767e-3 2.969186316385e-2 4.756430752267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992424020485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766440860539e-1 5.199040592567e-1 4.413893889084e-1 7.527296514759e-1 4.452038691350e-1 5.089411370351e-1 1.789224686785e-1 5.053651232076e-1 4.797804909298e-2 3.324401047030e-2 2.622452250850e-3 3.268945816742e-2 4.679026675242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992412503990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772724079027e-1 5.185255578685e-1 4.504659908496e-1 7.544218455646e-1 4.361103332130e-1 5.010477629312e-1 1.794413734534e-1 5.120519151030e-1 4.779764234231e-2 3.227502840768e-2 2.677071657790e-3 3.342953529339e-2 4.689603940324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017490338256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973579837570e-1 5.077831519165e-1 4.455867161134e-1 7.509103535716e-1 4.849643506193e-1 5.077808021010e-1 1.898393321859e-1 4.720526670331e-1 4.719600161775e-2 3.381477742746e-2 7.280271885475e-3 2.617076537388e-2 4.675316465368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979782437362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931910113539e-1 5.843771596092e-1 3.861764829321e-1 5.675049443371e-1 4.138764179532e-1 5.442988614258e-1 2.992062283203e-1 5.109340222208e-1 4.782900008226e-2 6.205892507295e-2 6.812088207907e-2 5.070647980985e-2 5.150202216581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015864977646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947531099679e-1 5.095898954254e-1 4.670255893318e-1 7.618426970579e-1 4.462736943654e-1 4.779979285104e-1 1.777246553136e-1 5.188946416111e-1 4.653892819012e-2 2.603486826219e-2 4.708334187076e-3 3.554598203228e-2 4.893465339136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997210619678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791959318751e-1 5.184375000276e-1 4.432535116326e-1 7.550176078644e-1 4.424036180807e-1 5.072301638384e-1 1.797707455766e-1 5.054890203751e-1 4.819585348901e-2 3.331262143678e-2 2.791677214989e-3 3.498882962875e-2 4.712353863791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994194360238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795393605818e-1 5.181833227555e-1 4.462091561346e-1 7.611150356430e-1 4.470812623502e-1 5.049862739420e-1 1.718550883100e-1 5.041255222047e-1 4.733345686199e-2 3.205153088147e-2 1.842646084704e-3 3.267756278797e-2 4.719414169971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999614803741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815748456441e-1 5.166974374738e-1 4.495907553936e-1 7.588019156833e-1 4.479878374065e-1 4.995198853050e-1 1.781253003258e-1 5.038263981685e-1 4.667413444285e-2 3.258237797673e-2 2.884164710543e-3 3.353172233877e-2 4.781802887168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999648421743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802641618032e-1 5.165960938508e-1 4.536232007283e-1 7.530536810936e-1 4.431434393429e-1 4.963219049210e-1 1.820347027810e-1 5.088135983485e-1 4.726937842079e-2 3.246356853067e-2 3.631663923803e-3 3.522921745802e-2 4.720381054063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018156415933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978129759822e-1 5.067575570698e-1 4.860176727277e-1 7.498131619345e-1 4.484412626918e-1 4.588654266253e-1 1.911340750144e-1 5.178865741010e-1 4.503645982666e-2 2.462227974875e-2 7.305802426376e-3 3.625412574880e-2 4.820904203613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992766780885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800695833098e-1 5.181488285049e-1 4.413747388277e-1 7.501899805114e-1 4.473230085936e-1 5.030830875581e-1 1.794058457822e-1 5.082555213468e-1 4.592496654446e-2 3.258113404029e-2 2.899587701576e-3 3.443525829392e-2 4.907523987049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995516473098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787144774144e-1 5.184758105028e-1 4.472117513235e-1 7.582983917931e-1 4.410482450185e-1 5.059710123649e-1 1.739330746207e-1 5.095227833918e-1 4.785100504341e-2 3.226317202353e-2 2.022280408424e-3 3.312738568623e-2 4.707708350647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997544072422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828813879948e-1 5.156219736092e-1 4.538987796866e-1 7.594989314915e-1 4.461821198376e-1 4.982258287432e-1 1.762872485764e-1 5.017493849777e-1 4.763903939463e-2 3.191976755373e-2 3.043597221245e-3 3.428116341195e-2 4.631484992289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997999119558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800380853192e-1 5.173506620578e-1 4.446553981858e-1 7.566110096425e-1 4.455347074972e-1 5.052424418673e-1 1.783067476021e-1 5.075358084921e-1 4.721936927823e-2 3.193950492987e-2 3.036630015942e-3 3.321968854409e-2 4.730906612631e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001912772633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221092250863e0 3.973855829758e-1 1.181517059564e0 1.137185081285e0 1.878350631941e0 1.377705145172e-1 7.379198540212e-2 -7.242903607491e-2 5.142236300147e-3 1.666599892106e-2 1.242761246608e-2 9.507727123577e-3 3.505127348405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988198259601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207602318056e0 4.042742605068e-1 1.689343899822e0 1.129611075369e0 1.353473914496e0 -1.194338480031e-2 7.655534120130e-2 9.164604048972e-2 4.032583561858e-3 1.133280774534e-2 1.259058861729e-2 1.481570690200e-2 4.863107633623e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978666798400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193334592857e0 4.128354764373e-1 1.696380457363e0 1.130135604071e0 1.332164850248e0 -1.053959224874e-2 7.676591243683e-2 9.956595284155e-2 3.928073880965e-3 1.141708283345e-2 1.297988845231e-2 1.511391520767e-2 4.584584020652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986362145556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195955486116e0 4.110487454443e-1 1.155606025574e0 1.142441577243e0 1.867917822136e0 1.503646841050e-1 7.954233440338e-2 -6.515302082998e-2 5.237112174470e-3 1.736371656106e-2 1.266153566666e-2 9.865245270920e-3 3.510881690916e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998327376425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230007724325e0 3.926022810412e-1 1.696684792034e0 1.138968193574e0 1.351354258669e0 -1.655202550214e-2 7.301392739978e-2 8.561689116577e-2 3.932449423601e-3 1.101644608415e-2 1.242100910494e-2 1.461625253460e-2 4.645176571340e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983745003634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200535016918e0 4.080130752289e-1 1.692630421665e0 1.126133018449e0 1.342400644848e0 -1.023273969929e-2 7.831132377346e-2 9.777072570069e-2 4.204760303861e-3 1.130023213778e-2 1.292877246165e-2 1.491940593935e-2 4.830345907721e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997126457502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230666540701e0 3.925468369361e-1 1.172872751621e0 1.141167416271e0 1.869859179647e0 1.383345672868e-1 7.345289306295e-2 -6.856075338895e-2 4.988082430134e-3 1.640847695284e-2 1.258933323381e-2 9.091833728034e-3 3.709299019857e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993466953004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218187273062e0 4.008618736686e-1 1.658929532139e0 1.124119153788e0 1.396392435260e0 -5.234823492260e-3 7.642534195532e-2 7.596892741611e-2 3.707259079410e-3 1.150744810870e-2 1.236128380673e-2 1.547575763500e-2 4.765490578720e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948673577475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155064101884e0 4.337725514676e-1 1.119834473490e0 1.112495968024e0 1.838738748508e0 1.921053062433e-1 8.861639037445e-2 -4.387871368801e-2 5.410207443899e-3 1.750104488342e-2 1.518630677171e-2 9.595920402342e-3 4.231271669736e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982530292473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200519971611e0 4.098936036904e-1 1.666013251191e0 1.123484301881e0 1.366735382449e0 -3.483065667040e-3 8.115671824558e-2 8.932624451198e-2 3.995627953602e-3 1.156016944191e-2 1.266425664623e-2 1.571502539196e-2 4.948805126197e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983655531580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208912488890e0 4.054260197524e-1 1.681683081754e0 1.118573755419e0 1.371076105507e0 -8.854688375856e-3 7.572736276276e-2 8.391427124735e-2 3.717743887689e-3 1.138876394114e-2 1.254005562507e-2 1.511982787385e-2 4.430743294566e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982573509138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201124712599e0 4.086406601407e-1 1.707808907247e0 1.117137698406e0 1.333417950464e0 -1.252716610116e-2 7.703570080953e-2 1.015065225511e-1 4.103686381187e-3 1.120330268447e-2 1.324289238828e-2 1.504065354369e-2 4.837988026402e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967685510703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183087630211e0 4.196089755647e-1 1.675840173150e0 1.116342604608e0 1.340347222972e0 -2.684599902074e-3 8.087591438968e-2 1.052908797038e-1 4.102592408984e-3 1.161755487175e-2 1.325708486964e-2 1.526606610986e-2 4.733411745515e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970105232329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184063931089e0 4.184351430600e-1 1.683080903076e0 1.110987930172e0 1.342569642161e0 -3.560432190316e-3 8.029861257067e-2 1.054300454873e-1 4.074262410018e-3 1.141904549785e-2 1.348350188837e-2 1.505982134879e-2 4.762825757315e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.008200498066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.244941138909e0 3.845326398873e-1 1.696264611746e0 1.151672498928e0 1.361245436162e0 -2.003501535869e-2 6.775724587377e-2 7.597284622923e-2 3.895136682897e-3 1.088181963653e-2 1.200520650851e-2 1.430600139541e-2 4.760931466529e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979439244385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201982375926e0 4.079419052027e-1 1.158051869643e0 1.127264896705e0 1.853755953594e0 1.582064428736e-1 7.962209331960e-2 -5.627991525239e-2 5.286135674450e-3 1.680528840770e-2 1.350551551956e-2 9.225512738175e-3 4.071170032155e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986007385950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210352845996e0 4.033748739618e-1 1.173411354409e0 1.129984850299e0 1.856341857858e0 1.514697591507e-1 7.540708766134e-2 -6.226733884456e-2 5.209092024210e-3 1.644084258071e-2 1.312821222342e-2 9.235125029623e-3 3.918823601230e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962523363430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171589456165e0 4.248390504420e-1 1.667899407273e0 1.121783578366e0 1.331026618801e0 3.303662915828e-3 8.264216217342e-2 1.099158368641e-1 4.251673495708e-3 1.167254327336e-2 1.356362731854e-2 1.518196872929e-2 4.853777613608e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.797845001972e-2" y3="-1.824643723472e-2" z3="4.802298132466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187670963900e0" y3="6.849470523919e-1" z3="-5.117675801645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154027002882e0" y3="2.127001783617e0" z3="-3.093840783688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.532201054058e-2" y3="2.881537812733e0" z3="6.256474348582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522016272452e0" y3="-5.893186681505e-3" z3="8.773486522234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276588884510e0" y3="6.812730841726e-1" z3="-2.049271566624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283692349719e0" y3="2.187617409910e0" z3="-1.273733916738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517619166009e0" y3="2.866284071242e0" z3="2.042799721359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956608157168e0" y3="1.676777844583e-2" z3="5.745599641045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715820120123e0" y3="7.203879484552e-1" z3="4.037883748395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692358361226e0" y3="2.142337095744e0" z3="6.700590244641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908899289558e0" y3="2.890249545473e0" z3="-1.539534505041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382599520733e0" y3="-1.273979431928e-2" z3="-2.593267437571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186597012224e0" y3="6.913961986870e-1" z3="-9.225772128946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209324261278e0" y3="2.144367675987e0" z3="-3.216753511722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404045767867e0" y3="2.881488934901e0" z3="4.241497827747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880036258484e0" y3="-1.631659529077e-2" z3="1.125454893878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649415435895e0" y3="6.867293363276e-1" z3="-2.190618327509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657148150005e0" y3="2.189962542805e0" z3="-8.895955589152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863952206220e0" y3="2.860964783794e0" z3="3.498881521410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230140107756e1" y3="-9.798727215318e-3" z3="1.946338700969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106567656719e1" y3="7.022981209140e-1" z3="2.069948378246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106311504717e1" y3="2.142823871855e0" z3="3.330651412167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227305491958e1" y3="2.864240076840e0" z3="3.721296624259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471704985008e1" y3="1.398755265527e-2" z3="-3.056360134745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351437091895e1" y3="6.944846962129e-1" z3="9.035227547314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347465846677e1" y3="2.151915049002e0" z3="-6.400013339382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475028101190e1" y3="2.900949118666e0" z3="-9.369982109122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724260212553e1" y3="-2.625704748484e-2" z3="-2.907553554733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594362856934e1" y3="7.384343441113e-1" z3="-3.536055380149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599640310073e1" y3="2.162067551429e0" z3="-7.235651416281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719488411186e1" y3="2.829305779892e0" z3="-1.635406238005e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969628572481e1" y3="1.596413590129e-2" z3="4.575673685088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846882746581e1" y3="7.333663451696e-1" z3="-7.371787776678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842707285149e1" y3="2.106939673198e0" z3="-8.106948046214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965749984192e1" y3="2.864188364768e0" z3="-2.476704351541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.614666782471e-2" y3="4.239682509757e0" z3="2.997862588491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233417177561e0" y3="4.950752245433e0" z3="3.221695106454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233530969728e0" y3="6.379307949011e0" z3="4.542895054295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.768611797268e-3" y3="7.091184665165e0" z3="4.661340260423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495703683999e0" y3="4.274989176313e0" z3="3.776709099087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252260687707e0" y3="4.976503416253e0" z3="4.171158808625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237573028761e0" y3="6.373819645538e0" z3="4.530375343258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471331164261e0" y3="7.106238740708e0" z3="3.495443883058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936516227532e0" y3="4.289009501887e0" z3="2.360415084608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718920769478e0" y3="4.981750971589e0" z3="3.953521936695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727583205976e0" y3="6.401285266659e0" z3="3.198310669452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922867097552e0" y3="7.071997530049e0" z3="7.546873752545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387906114886e0" y3="4.245752093488e0" z3="2.533017795119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150962860963e0" y3="4.969945945781e0" z3="2.502333975246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163781158866e0" y3="6.389315316923e0" z3="1.679232139168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387635467126e0" y3="7.058944558033e0" z3="6.872917832343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844660253677e0" y3="4.262673330467e0" z3="5.107530177171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613563973940e0" y3="4.964378898204e0" z3="4.125412068087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610010124727e0" y3="6.368144501336e0" z3="2.766891991167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851366620263e0" y3="7.055759336654e0" z3="2.229717371112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229294074498e1" y3="4.258754020868e0" z3="5.122880452915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107188923626e1" y3="4.976243355674e0" z3="5.822072433398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105674255873e1" y3="6.393772701400e0" z3="4.413035400968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230497272432e1" y3="7.118134841839e0" z3="3.660326525403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475597871857e1" y3="4.304564824385e0" z3="2.858878415672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354196841850e1" y3="4.985339816134e0" z3="4.558024962462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354067692010e1" y3="6.397553684204e0" z3="4.652477845245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477075147807e1" y3="7.097388811887e0" z3="3.489837654478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721959494545e1" y3="4.263908914895e0" z3="9.899667566018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598514046991e1" y3="4.986697662800e0" z3="2.158384135383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597497474615e1" y3="6.386732034067e0" z3="2.265078455277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718398872258e1" y3="7.122460470395e0" z3="-9.660953218425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967895110540e1" y3="4.264290268030e0" z3="1.446465102424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843700102947e1" y3="4.932145498412e0" z3="1.541412378974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848163231826e1" y3="6.373100886122e0" z3="-4.436013595081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968441145573e1" y3="7.102702716299e0" z3="3.086245141666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.460426862344e-2" y3="8.488206746633e0" z3="3.195477659472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231021406600e0" y3="9.218825555150e0" z3="3.085240763129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230903151302e0" y3="1.065338786565e1" z3="2.298003947230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.058420112989e-2" y3="1.137684395514e1" z3="8.197725252719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445668003377e0" y3="8.473477517571e0" z3="1.818893346065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198061465516e0" y3="9.170716248998e0" z3="-2.787329031862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222837861992e0" y3="1.065038689796e1" z3="-1.742391398797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489290695148e0" y3="1.135952683721e1" z3="6.835084872526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894219225177e0" y3="8.468737053764e0" z3="-3.463645270772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631094153241e0" y3="9.217271587458e0" z3="-2.124708978055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686129588508e0" y3="1.065909531191e1" z3="5.434207874159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913431078435e0" y3="1.134159798964e1" z3="2.029442613725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410280954508e0" y3="8.484601083593e0" z3="-2.388485913978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150769251486e0" y3="9.248377494938e0" z3="-3.613041756028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149712855060e0" y3="1.065101847766e1" z3="7.270903745120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362123907456e0" y3="1.131582536986e1" z3="2.456980170554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835722166419e0" y3="8.462083295091e0" z3="-1.729123042440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620852118460e0" y3="9.225706708001e0" z3="5.088367343507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613136600769e0" y3="1.059424747603e1" z3="1.767940824923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857954446916e0" y3="1.131323328713e1" z3="2.155314321140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232140620106e1" y3="8.456881940741e0" z3="2.930900869030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111029367498e1" y3="9.206521222456e0" z3="-2.874273867776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108053264848e1" y3="1.064540609695e1" z3="1.857858777637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228488220943e1" y3="1.134586804311e1" z3="9.291667102699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479137197661e1" y3="8.497697925302e0" z3="1.084723048205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355865972252e1" y3="9.136870570632e0" z3="-2.401881711079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353708684643e1" y3="1.069155285602e1" z3="-2.501156514727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477335320109e1" y3="1.137960278655e1" z3="3.434841521998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721241502405e1" y3="8.553306003140e0" z3="1.493175994522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598501110147e1" y3="9.236946045210e0" z3="8.853891809053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598537873949e1" y3="1.066562188012e1" z3="3.672007214073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722516160182e1" y3="1.133582366431e1" z3="1.144258861568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966099351786e1" y3="8.507665104407e0" z3="3.130770205468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842698808665e1" y3="9.224651646625e0" z3="2.482487645758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843027137461e1" y3="1.065085450359e1" z3="2.522390184487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967244980029e1" y3="1.136346849588e1" z3="2.625903832352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.635421637708e-3" y3="1.275832877257e1" z3="1.768124788677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205887079425e0" y3="1.349849230302e1" z3="1.408025782709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224712319623e0" y3="1.490463429662e1" z3="3.409754162167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220419217030e-2" y3="1.562951247138e1" z3="-3.451972213052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491527733803e0" y3="1.275659264394e1" z3="1.320895204218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262330993479e0" y3="1.344380585122e1" z3="-2.444060631438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284725230888e0" y3="1.491737693409e1" z3="-3.510204998326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494219022346e0" y3="1.562661414513e1" z3="6.423691334422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911709756444e0" y3="1.275384248362e1" z3="3.537984156159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690019554817e0" y3="1.346755378385e1" z3="2.679345958222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684237860812e0" y3="1.490414509771e1" z3="2.505563436603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915777023416e0" y3="1.560323251857e1" z3="3.277757487489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373447621065e0" y3="1.273949206907e1" z3="3.851734175383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149270409076e0" y3="1.345652404348e1" z3="4.062540564978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153695024620e0" y3="1.487470545198e1" z3="3.561367477132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378840776163e0" y3="1.555008376237e1" z3="2.129243326637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848368032537e0" y3="1.272523249287e1" z3="2.956054051607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600403080076e0" y3="1.344564997451e1" z3="3.296276172751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583234702213e0" y3="1.484681609209e1" z3="2.011885079595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806466540112e0" y3="1.556960087263e1" z3="-1.830620676760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229444349884e1" y3="1.273972331954e1" z3="3.028387440767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106582826457e1" y3="1.341873389640e1" z3="2.693874572474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109190404890e1" y3="1.482795031207e1" z3="-1.015767884203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233269599372e1" y3="1.556299631543e1" z3="2.913909086267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473020625077e1" y3="1.277610812986e1" z3="1.967781285924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352856530605e1" y3="1.346514463777e1" z3="2.898241598370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351971976458e1" y3="1.489887018217e1" z3="2.243162757782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476858932212e1" y3="1.562751532055e1" z3="2.881282607670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724915539004e1" y3="1.277766159369e1" z3="-8.714402152552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595989780382e1" y3="1.352197337280e1" z3="-3.043038228522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599546476297e1" y3="1.493898929260e1" z3="2.987525430274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721680108461e1" y3="1.562131654760e1" z3="3.404117011225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968098471683e1" y3="1.278775955593e1" z3="2.501673782231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847506232229e1" y3="1.350483200611e1" z3="2.080787986601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846135602783e1" y3="1.490393464150e1" z3="2.712280360231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968915690159e1" y3="1.561377681217e1" z3="2.100757386437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.130292501629e-3" y3="1.709719739349e1" z3="-1.524042773162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229121585589e0" y3="1.776486406118e1" z3="2.362477129245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214556045587e0" y3="1.917369060791e1" z3="2.886127886878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.376325185499e-2" y3="1.986859476204e1" z3="2.165985663224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479426939276e0" y3="1.702945303912e1" z3="1.829512542452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271853475453e0" y3="1.777085897832e1" z3="1.128315899086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269081225117e0" y3="1.915143708847e1" z3="2.167946078874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511133105764e0" y3="1.986201203567e1" z3="2.317479266577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906927689238e0" y3="1.700507201843e1" z3="2.790418461592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709204057688e0" y3="1.772921585457e1" z3="3.074223903654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724541572273e0" y3="1.915425334190e1" z3="2.664809409699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952033434286e0" y3="1.987360705089e1" z3="1.924363123813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398473013705e0" y3="1.697507081171e1" z3="-1.376453242452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125182708442e0" y3="1.772904537590e1" z3="-5.081652068344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168740258143e0" y3="1.917269846848e1" z3="1.463585714022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388768025195e0" y3="1.985177777035e1" z3="1.024186549853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847744112259e0" y3="1.702848332043e1" z3="-8.705461233395e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641896266638e0" y3="1.772863879251e1" z3="4.379223612310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633229843710e0" y3="1.912686155813e1" z3="9.500854948481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860684943953e0" y3="1.983320135791e1" z3="1.342549671299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230027847881e1" y3="1.698373494791e1" z3="-2.929561426201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105843495987e1" y3="1.771794151112e1" z3="-4.720073352606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108078129235e1" y3="1.912028934958e1" z3="8.378546442901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231190735152e1" y3="1.984726302393e1" z3="1.058596015060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478949286989e1" y3="1.702414774377e1" z3="2.068163415931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358494933866e1" y3="1.773809931426e1" z3="-1.984204606077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354329917138e1" y3="1.917679371165e1" z3="3.581020046759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475380205201e1" y3="1.987452546550e1" z3="4.206050621370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722332429207e1" y3="1.703898582602e1" z3="3.883194173266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599485116800e1" y3="1.774093215369e1" z3="3.007458222984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600195714661e1" y3="1.915784208888e1" z3="1.283034380755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721318596461e1" y3="1.983425260809e1" z3="8.920045719705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968517698213e1" y3="1.704961263725e1" z3="2.854509331174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845183829493e1" y3="1.775023027155e1" z3="3.716126680530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844677306965e1" y3="1.916016435612e1" z3="2.732703442269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967413936341e1" y3="1.987946756057e1" z3="2.263938296541e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.113047467385e-1" y3="1.649800587659e1" z3="-1.499227326880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672705532799e0" y3="1.730535590487e1" z3="-1.351821513298e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303808301639e1" y3="1.734246552990e1" z3="-1.498357879157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395654768411e0" y3="1.410288662615e1" z3="-1.544225474448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042755216811e1" y3="1.509233993855e1" z3="-1.404047550278e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658050916323e1" y3="1.321341789762e1" z3="-1.311504170384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.179504492059e0" y3="9.824998353001e0" z3="-1.366633174549e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884141387053e0" y3="8.902038773794e0" z3="-1.560528878882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354090556013e1" y3="9.913876788227e0" z3="-1.459493126280e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111800708926e0" y3="8.779742906273e0" z3="-1.525503932188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042814588321e1" y3="8.762197842509e0" z3="-1.491413367758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787953886364e1" y3="6.747170834586e0" z3="-1.318900947476e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.794655213383e0" y3="2.589595533897e0" z3="-1.523760674401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491319377957e0" y3="2.630440164579e0" z3="-1.474695571365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399281958225e1" y3="2.641713260053e0" z3="-1.343639264883e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305687072160e0" y3="1.475881952950e0" z3="-1.414077813130e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.757359644499e0" y3="1.510808060097e0" z3="-1.399437378459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660117771346e1" y3="2.769397291233e-1" z3="-1.559341832029e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.018,-.0182,.048;-1.1877,.6849,-.0512;-1.154,2.127,-.3094;.0353,2.8815,.0626;2.522,-.0059,.0877;1.2766,.6813,-.2049;1.2837,2.1876,-.1274;2.5176,2.8663,.2043;4.9566,.0168,.0575;3.7158,.7204,.0404;3.6924,2.1423,.067;4.9089,2.8902,-.154;7.3826,-.0127,-.0259;6.1866,.6914,-.0923;6.2093,2.1444,-.3217;7.404,2.8815,.0424;9.88,-.0163,.1125;8.6494,.6867,-.2191;8.6571,2.19,-.089;9.864,2.861,.3499;12.3014,-.0098,.1946;11.0657,.7023,.207;11.0631,2.1428,.3331;12.2731,2.8642,.3721;14.717,.014,-.0306;13.5144,.6945,.0904;13.4747,2.1519,-.064;14.7503,2.9009,-.0937;17.2426,-.0263,-.2908;15.9436,.7384,-.3536;15.9964,2.1621,-.0724;17.1949,2.8293,-.0016;19.6963,.016,.0458;18.4688,.7334,-.0737;18.4271,2.1069,-.0811;19.6575,2.8642,-.2477;.0161,4.2397,.2998;-1.2334,4.9508,.3222;-1.2335,6.3793,.4543;-.0058,7.0912,.4661;2.4957,4.275,.3777;1.2523,4.9765,.4171;1.2376,6.3738,.453;2.4713,7.1062,.3495;4.9365,4.289,.236;3.7189,4.9818,.3954;3.7276,6.4013,.3198;4.9229,7.072,.0755;7.3879,4.2458,.2533;6.151,4.9699,.2502;6.1638,6.3893,.1679;7.3876,7.0589,.0687;9.8447,4.2627,.5108;8.6136,4.9644,.4125;8.61,6.3681,.2767;9.8514,7.0558,.223;12.2929,4.2588,.5123;11.0719,4.9762,.5822;11.0567,6.3938,.4413;12.305,7.1181,.366;14.756,4.3046,.2859;13.542,4.9853,.4558;13.5407,6.3976,.4652;14.7708,7.0974,.349;17.2196,4.2639,.099;15.9851,4.9867,.2158;15.975,6.3867,.2265;17.184,7.1225,-.0966;19.679,4.2643,.1446;18.437,4.9321,.1541;18.4816,6.3731,-.0444;19.6844,7.1027,.3086;-.0346,8.4882,.3195;-1.231,9.2188,.3085;-1.2309,10.6534,.2298;-.0206,11.3768,.082;2.4457,8.4735,.1819;1.1981,9.1707,-.0279;1.2228,10.6504,-.1742;2.4893,11.3595,.0684;4.8942,8.4687,-.3464;3.6311,9.2173,-.2125;3.6861,10.6591,.0543;4.9134,11.3416,.2029;7.4103,8.4846,-.2388;6.1508,9.2484,-.3613;6.1497,10.651,.0727;7.3621,11.3158,.2457;9.8357,8.4621,-.1729;8.6209,9.2257,.0509;8.6131,10.5942,.1768;9.858,11.3132,.2155;12.3214,8.4569,.0293;11.1103,9.2065,-.2874;11.0805,10.6454,.0186;12.2849,11.3459,.0929;14.7914,8.4977,.1085;13.5587,9.1369,-.2402;13.5371,10.6916,-.2501;14.7734,11.3796,.0343;17.2124,8.5533,.1493;15.985,9.2369,.0885;15.9854,10.6656,.0367;17.2252,11.3358,.1144;19.661,8.5077,.3131;18.427,9.2247,.2482;18.4303,10.6509,.2522;19.6724,11.3635,.2626;-.0056,12.7583,.0177;-1.2059,13.4985,.1408;-1.2247,14.9046,.0341;-.0122,15.6295,-.3452;2.4915,12.7566,.1321;1.2623,13.4438,-.2444;1.2847,14.9174,-.351;2.4942,15.6266,.0642;4.9117,12.7538,.3538;3.69,13.4676,.2679;3.6842,14.9041,.2506;4.9158,15.6032,.3278;7.3734,12.7395,.3852;6.1493,13.4565,.4063;6.1537,14.8747,.3561;7.3788,15.5501,.2129;9.8484,12.7252,.2956;8.6004,13.4456,.3296;8.5832,14.8468,.2012;9.8065,15.5696,-.1831;12.2944,12.7397,.3028;11.0658,13.4187,.2694;11.0919,14.828,-.1016;12.3327,15.563,.0291;14.7302,12.7761,.1968;13.5286,13.4651,.2898;13.5197,14.8989,.2243;14.7686,15.6275,.2881;17.2492,12.7777,-.0871;15.9599,13.522,-.0304;15.9955,14.939,.2988;17.2168,15.6213,.3404;19.681,12.7878,.2502;18.4751,13.5048,.2081;18.4614,14.9039,.2712;19.6892,15.6138,.2101;.0051,17.0972,-.1524;-1.2291,17.7649,.2362;-1.2146,19.1737,.2886;.0238,19.8686,.2166;2.4794,17.0295,.183;1.2719,17.7709,.1128;1.2691,19.1514,.2168;2.5111,19.862,.2317;4.9069,17.0051,.279;3.7092,17.7292,.3074;3.7245,19.1543,.2665;4.952,19.8736,.1924;7.3985,16.9751,-.1376;6.1252,17.729,-.0508;6.1687,19.1727,.1464;7.3888,19.8518,.1024;9.8477,17.0285,-.0087;8.6419,17.7286,.0438;8.6332,19.1269,.095;9.8607,19.8332,.1343;12.3003,16.9837,-.293;11.0584,17.7179,-.0472;11.0808,19.1203,.0838;12.3119,19.8473,.1059;14.7895,17.0241,.2068;13.5849,17.7381,-.1984;13.5433,19.1768,.0358;14.7538,19.8745,.0421;17.2233,17.039,.3883;15.9949,17.7409,.3007;16.002,19.1578,.1283;17.2132,19.8343,.0892;19.6852,17.0496,.2855;18.4518,17.7502,.3716;18.4468,19.1602,.2733;19.6741,19.8795,.2264;-.1113,16.498,-1.4992;6.6727,17.3054,-1.3518;13.0381,17.3425,-1.4984;1.3957,14.1029,-1.5442;10.4276,15.0923,-1.404;16.5805,13.2134,-1.3115;1.1795,9.825,-1.3666;6.8841,8.902,-1.5605;13.5409,9.9139,-1.4595;4.1118,8.7797,-1.5255;10.4281,8.7622,-1.4914;17.8795,6.7472,-1.3189;-1.7947,2.5896,-1.5238;5.4913,2.6304,-1.4747;13.9928,2.6417,-1.3436;1.3057,1.4759,-1.4141;8.7574,1.5108,-1.3994;16.6012,.2769,-1.5593;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="128">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.797845001972e-2" y3="-1.824643723472e-2" z3="4.802298132466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187670963900e0" y3="6.849470523919e-1" z3="-5.117675801645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154027002882e0" y3="2.127001783617e0" z3="-3.093840783688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.532201054058e-2" y3="2.881537812733e0" z3="6.256474348582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.522016272452e0" y3="-5.893186681505e-3" z3="8.773486522234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276588884510e0" y3="6.812730841726e-1" z3="-2.049271566624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283692349719e0" y3="2.187617409910e0" z3="-1.273733916738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517619166009e0" y3="2.866284071242e0" z3="2.042799721359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956608157168e0" y3="1.676777844583e-2" z3="5.745599641045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715820120123e0" y3="7.203879484552e-1" z3="4.037883748395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.692358361226e0" y3="2.142337095744e0" z3="6.700590244641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908899289558e0" y3="2.890249545473e0" z3="-1.539534505041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382599520733e0" y3="-1.273979431928e-2" z3="-2.593267437571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.186597012224e0" y3="6.913961986870e-1" z3="-9.225772128946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209324261278e0" y3="2.144367675987e0" z3="-3.216753511722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404045767867e0" y3="2.881488934901e0" z3="4.241497827747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880036258484e0" y3="-1.631659529077e-2" z3="1.125454893878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649415435895e0" y3="6.867293363276e-1" z3="-2.190618327509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.657148150005e0" y3="2.189962542805e0" z3="-8.895955589152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863952206220e0" y3="2.860964783794e0" z3="3.498881521410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230140107756e1" y3="-9.798727215318e-3" z3="1.946338700969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106567656719e1" y3="7.022981209140e-1" z3="2.069948378246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106311504717e1" y3="2.142823871855e0" z3="3.330651412167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227305491958e1" y3="2.864240076840e0" z3="3.721296624259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471704985008e1" y3="1.398755265527e-2" z3="-3.056360134745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351437091895e1" y3="6.944846962129e-1" z3="9.035227547314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347465846677e1" y3="2.151915049002e0" z3="-6.400013339382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475028101190e1" y3="2.900949118666e0" z3="-9.369982109122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724260212553e1" y3="-2.625704748484e-2" z3="-2.907553554733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594362856934e1" y3="7.384343441113e-1" z3="-3.536055380149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599640310073e1" y3="2.162067551429e0" z3="-7.235651416281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719488411186e1" y3="2.829305779892e0" z3="-1.635406238005e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969628572481e1" y3="1.596413590129e-2" z3="4.575673685088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846882746581e1" y3="7.333663451696e-1" z3="-7.371787776678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842707285149e1" y3="2.106939673198e0" z3="-8.106948046214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965749984192e1" y3="2.864188364768e0" z3="-2.476704351541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.614666782471e-2" y3="4.239682509757e0" z3="2.997862588491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233417177561e0" y3="4.950752245433e0" z3="3.221695106454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233530969728e0" y3="6.379307949011e0" z3="4.542895054295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.768611797268e-3" y3="7.091184665165e0" z3="4.661340260423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495703683999e0" y3="4.274989176313e0" z3="3.776709099087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252260687707e0" y3="4.976503416253e0" z3="4.171158808625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.237573028761e0" y3="6.373819645538e0" z3="4.530375343258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471331164261e0" y3="7.106238740708e0" z3="3.495443883058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936516227532e0" y3="4.289009501887e0" z3="2.360415084608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718920769478e0" y3="4.981750971589e0" z3="3.953521936695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727583205976e0" y3="6.401285266659e0" z3="3.198310669452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.922867097552e0" y3="7.071997530049e0" z3="7.546873752545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387906114886e0" y3="4.245752093488e0" z3="2.533017795119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150962860963e0" y3="4.969945945781e0" z3="2.502333975246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163781158866e0" y3="6.389315316923e0" z3="1.679232139168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387635467126e0" y3="7.058944558033e0" z3="6.872917832343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844660253677e0" y3="4.262673330467e0" z3="5.107530177171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613563973940e0" y3="4.964378898204e0" z3="4.125412068087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610010124727e0" y3="6.368144501336e0" z3="2.766891991167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851366620263e0" y3="7.055759336654e0" z3="2.229717371112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229294074498e1" y3="4.258754020868e0" z3="5.122880452915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107188923626e1" y3="4.976243355674e0" z3="5.822072433398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105674255873e1" y3="6.393772701400e0" z3="4.413035400968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230497272432e1" y3="7.118134841839e0" z3="3.660326525403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475597871857e1" y3="4.304564824385e0" z3="2.858878415672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354196841850e1" y3="4.985339816134e0" z3="4.558024962462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354067692010e1" y3="6.397553684204e0" z3="4.652477845245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477075147807e1" y3="7.097388811887e0" z3="3.489837654478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721959494545e1" y3="4.263908914895e0" z3="9.899667566018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598514046991e1" y3="4.986697662800e0" z3="2.158384135383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597497474615e1" y3="6.386732034067e0" z3="2.265078455277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718398872258e1" y3="7.122460470395e0" z3="-9.660953218425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967895110540e1" y3="4.264290268030e0" z3="1.446465102424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843700102947e1" y3="4.932145498412e0" z3="1.541412378974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848163231826e1" y3="6.373100886122e0" z3="-4.436013595081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968441145573e1" y3="7.102702716299e0" z3="3.086245141666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.460426862344e-2" y3="8.488206746633e0" z3="3.195477659472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231021406600e0" y3="9.218825555150e0" z3="3.085240763129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230903151302e0" y3="1.065338786565e1" z3="2.298003947230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.058420112989e-2" y3="1.137684395514e1" z3="8.197725252719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.445668003377e0" y3="8.473477517571e0" z3="1.818893346065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198061465516e0" y3="9.170716248998e0" z3="-2.787329031862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222837861992e0" y3="1.065038689796e1" z3="-1.742391398797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489290695148e0" y3="1.135952683721e1" z3="6.835084872526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894219225177e0" y3="8.468737053764e0" z3="-3.463645270772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631094153241e0" y3="9.217271587458e0" z3="-2.124708978055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686129588508e0" y3="1.065909531191e1" z3="5.434207874159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913431078435e0" y3="1.134159798964e1" z3="2.029442613725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.410280954508e0" y3="8.484601083593e0" z3="-2.388485913978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150769251486e0" y3="9.248377494938e0" z3="-3.613041756028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149712855060e0" y3="1.065101847766e1" z3="7.270903745120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362123907456e0" y3="1.131582536986e1" z3="2.456980170554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835722166419e0" y3="8.462083295091e0" z3="-1.729123042440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620852118460e0" y3="9.225706708001e0" z3="5.088367343507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613136600769e0" y3="1.059424747603e1" z3="1.767940824923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857954446916e0" y3="1.131323328713e1" z3="2.155314321140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232140620106e1" y3="8.456881940741e0" z3="2.930900869030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111029367498e1" y3="9.206521222456e0" z3="-2.874273867776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108053264848e1" y3="1.064540609695e1" z3="1.857858777637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228488220943e1" y3="1.134586804311e1" z3="9.291667102699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479137197661e1" y3="8.497697925302e0" z3="1.084723048205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355865972252e1" y3="9.136870570632e0" z3="-2.401881711079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353708684643e1" y3="1.069155285602e1" z3="-2.501156514727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477335320109e1" y3="1.137960278655e1" z3="3.434841521998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721241502405e1" y3="8.553306003140e0" z3="1.493175994522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598501110147e1" y3="9.236946045210e0" z3="8.853891809053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598537873949e1" y3="1.066562188012e1" z3="3.672007214073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722516160182e1" y3="1.133582366431e1" z3="1.144258861568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966099351786e1" y3="8.507665104407e0" z3="3.130770205468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842698808665e1" y3="9.224651646625e0" z3="2.482487645758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843027137461e1" y3="1.065085450359e1" z3="2.522390184487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967244980029e1" y3="1.136346849588e1" z3="2.625903832352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.635421637708e-3" y3="1.275832877257e1" z3="1.768124788677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205887079425e0" y3="1.349849230302e1" z3="1.408025782709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224712319623e0" y3="1.490463429662e1" z3="3.409754162167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220419217030e-2" y3="1.562951247138e1" z3="-3.451972213052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491527733803e0" y3="1.275659264394e1" z3="1.320895204218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262330993479e0" y3="1.344380585122e1" z3="-2.444060631438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.284725230888e0" y3="1.491737693409e1" z3="-3.510204998326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494219022346e0" y3="1.562661414513e1" z3="6.423691334422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911709756444e0" y3="1.275384248362e1" z3="3.537984156159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690019554817e0" y3="1.346755378385e1" z3="2.679345958222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684237860812e0" y3="1.490414509771e1" z3="2.505563436603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915777023416e0" y3="1.560323251857e1" z3="3.277757487489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373447621065e0" y3="1.273949206907e1" z3="3.851734175383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149270409076e0" y3="1.345652404348e1" z3="4.062540564978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153695024620e0" y3="1.487470545198e1" z3="3.561367477132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378840776163e0" y3="1.555008376237e1" z3="2.129243326637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848368032537e0" y3="1.272523249287e1" z3="2.956054051607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600403080076e0" y3="1.344564997451e1" z3="3.296276172751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583234702213e0" y3="1.484681609209e1" z3="2.011885079595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806466540112e0" y3="1.556960087263e1" z3="-1.830620676760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229444349884e1" y3="1.273972331954e1" z3="3.028387440767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106582826457e1" y3="1.341873389640e1" z3="2.693874572474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109190404890e1" y3="1.482795031207e1" z3="-1.015767884203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233269599372e1" y3="1.556299631543e1" z3="2.913909086267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473020625077e1" y3="1.277610812986e1" z3="1.967781285924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352856530605e1" y3="1.346514463777e1" z3="2.898241598370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351971976458e1" y3="1.489887018217e1" z3="2.243162757782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476858932212e1" y3="1.562751532055e1" z3="2.881282607670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724915539004e1" y3="1.277766159369e1" z3="-8.714402152552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595989780382e1" y3="1.352197337280e1" z3="-3.043038228522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599546476297e1" y3="1.493898929260e1" z3="2.987525430274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721680108461e1" y3="1.562131654760e1" z3="3.404117011225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968098471683e1" y3="1.278775955593e1" z3="2.501673782231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847506232229e1" y3="1.350483200611e1" z3="2.080787986601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846135602783e1" y3="1.490393464150e1" z3="2.712280360231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968915690159e1" y3="1.561377681217e1" z3="2.100757386437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.130292501629e-3" y3="1.709719739349e1" z3="-1.524042773162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229121585589e0" y3="1.776486406118e1" z3="2.362477129245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214556045587e0" y3="1.917369060791e1" z3="2.886127886878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.376325185499e-2" y3="1.986859476204e1" z3="2.165985663224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479426939276e0" y3="1.702945303912e1" z3="1.829512542452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271853475453e0" y3="1.777085897832e1" z3="1.128315899086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269081225117e0" y3="1.915143708847e1" z3="2.167946078874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.511133105764e0" y3="1.986201203567e1" z3="2.317479266577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906927689238e0" y3="1.700507201843e1" z3="2.790418461592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709204057688e0" y3="1.772921585457e1" z3="3.074223903654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724541572273e0" y3="1.915425334190e1" z3="2.664809409699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952033434286e0" y3="1.987360705089e1" z3="1.924363123813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398473013705e0" y3="1.697507081171e1" z3="-1.376453242452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.125182708442e0" y3="1.772904537590e1" z3="-5.081652068344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168740258143e0" y3="1.917269846848e1" z3="1.463585714022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388768025195e0" y3="1.985177777035e1" z3="1.024186549853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847744112259e0" y3="1.702848332043e1" z3="-8.705461233395e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641896266638e0" y3="1.772863879251e1" z3="4.379223612310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.633229843710e0" y3="1.912686155813e1" z3="9.500854948481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860684943953e0" y3="1.983320135791e1" z3="1.342549671299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230027847881e1" y3="1.698373494791e1" z3="-2.929561426201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105843495987e1" y3="1.771794151112e1" z3="-4.720073352606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108078129235e1" y3="1.912028934958e1" z3="8.378546442901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231190735152e1" y3="1.984726302393e1" z3="1.058596015060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478949286989e1" y3="1.702414774377e1" z3="2.068163415931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358494933866e1" y3="1.773809931426e1" z3="-1.984204606077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354329917138e1" y3="1.917679371165e1" z3="3.581020046759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475380205201e1" y3="1.987452546550e1" z3="4.206050621370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722332429207e1" y3="1.703898582602e1" z3="3.883194173266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599485116800e1" y3="1.774093215369e1" z3="3.007458222984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600195714661e1" y3="1.915784208888e1" z3="1.283034380755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721318596461e1" y3="1.983425260809e1" z3="8.920045719705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968517698213e1" y3="1.704961263725e1" z3="2.854509331174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845183829493e1" y3="1.775023027155e1" z3="3.716126680530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844677306965e1" y3="1.916016435612e1" z3="2.732703442269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967413936341e1" y3="1.987946756057e1" z3="2.263938296541e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.113047467385e-1" y3="1.649800587659e1" z3="-1.499227326880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.672705532799e0" y3="1.730535590487e1" z3="-1.351821513298e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303808301639e1" y3="1.734246552990e1" z3="-1.498357879157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395654768411e0" y3="1.410288662615e1" z3="-1.544225474448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042755216811e1" y3="1.509233993855e1" z3="-1.404047550278e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658050916323e1" y3="1.321341789762e1" z3="-1.311504170384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.179504492059e0" y3="9.824998353001e0" z3="-1.366633174549e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.884141387053e0" y3="8.902038773794e0" z3="-1.560528878882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354090556013e1" y3="9.913876788227e0" z3="-1.459493126280e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111800708926e0" y3="8.779742906273e0" z3="-1.525503932188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042814588321e1" y3="8.762197842509e0" z3="-1.491413367758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.787953886364e1" y3="6.747170834586e0" z3="-1.318900947476e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.794655213383e0" y3="2.589595533897e0" z3="-1.523760674401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491319377957e0" y3="2.630440164579e0" z3="-1.474695571365e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.399281958225e1" y3="2.641713260053e0" z3="-1.343639264883e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305687072160e0" y3="1.475881952950e0" z3="-1.414077813130e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.757359644499e0" y3="1.510808060097e0" z3="-1.399437378459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660117771346e1" y3="2.769397291233e-1" z3="-1.559341832029e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.018,-.0182,.048;-1.1877,.6849,-.0512;-1.154,2.127,-.3094;.0353,2.8815,.0626;2.522,-.0059,.0877;1.2766,.6813,-.2049;1.2837,2.1876,-.1274;2.5176,2.8663,.2043;4.9566,.0168,.0575;3.7158,.7204,.0404;3.6924,2.1423,.067;4.9089,2.8902,-.154;7.3826,-.0127,-.0259;6.1866,.6914,-.0923;6.2093,2.1444,-.3217;7.404,2.8815,.0424;9.88,-.0163,.1125;8.6494,.6867,-.2191;8.6571,2.19,-.089;9.864,2.861,.3499;12.3014,-.0098,.1946;11.0657,.7023,.207;11.0631,2.1428,.3331;12.2731,2.8642,.3721;14.717,.014,-.0306;13.5144,.6945,.0904;13.4747,2.1519,-.064;14.7503,2.9009,-.0937;17.2426,-.0263,-.2908;15.9436,.7384,-.3536;15.9964,2.1621,-.0724;17.1949,2.8293,-.0016;19.6963,.016,.0458;18.4688,.7334,-.0737;18.4271,2.1069,-.0811;19.6575,2.8642,-.2477;.0161,4.2397,.2998;-1.2334,4.9508,.3222;-1.2335,6.3793,.4543;-.0058,7.0912,.4661;2.4957,4.275,.3777;1.2523,4.9765,.4171;1.2376,6.3738,.453;2.4713,7.1062,.3495;4.9365,4.289,.236;3.7189,4.9818,.3954;3.7276,6.4013,.3198;4.9229,7.072,.0755;7.3879,4.2458,.2533;6.151,4.9699,.2502;6.1638,6.3893,.1679;7.3876,7.0589,.0687;9.8447,4.2627,.5108;8.6136,4.9644,.4125;8.61,6.3681,.2767;9.8514,7.0558,.223;12.2929,4.2588,.5123;11.0719,4.9762,.5822;11.0567,6.3938,.4413;12.305,7.1181,.366;14.756,4.3046,.2859;13.542,4.9853,.4558;13.5407,6.3976,.4652;14.7708,7.0974,.349;17.2196,4.2639,.099;15.9851,4.9867,.2158;15.975,6.3867,.2265;17.184,7.1225,-.0966;19.679,4.2643,.1446;18.437,4.9321,.1541;18.4816,6.3731,-.0444;19.6844,7.1027,.3086;-.0346,8.4882,.3195;-1.231,9.2188,.3085;-1.2309,10.6534,.2298;-.0206,11.3768,.082;2.4457,8.4735,.1819;1.1981,9.1707,-.0279;1.2228,10.6504,-.1742;2.4893,11.3595,.0684;4.8942,8.4687,-.3464;3.6311,9.2173,-.2125;3.6861,10.6591,.0543;4.9134,11.3416,.2029;7.4103,8.4846,-.2388;6.1508,9.2484,-.3613;6.1497,10.651,.0727;7.3621,11.3158,.2457;9.8357,8.4621,-.1729;8.6209,9.2257,.0509;8.6131,10.5942,.1768;9.858,11.3132,.2155;12.3214,8.4569,.0293;11.1103,9.2065,-.2874;11.0805,10.6454,.0186;12.2849,11.3459,.0929;14.7914,8.4977,.1085;13.5587,9.1369,-.2402;13.5371,10.6916,-.2501;14.7734,11.3796,.0343;17.2124,8.5533,.1493;15.985,9.2369,.0885;15.9854,10.6656,.0367;17.2252,11.3358,.1144;19.661,8.5077,.3131;18.427,9.2247,.2482;18.4303,10.6509,.2522;19.6724,11.3635,.2626;-.0056,12.7583,.0177;-1.2059,13.4985,.1408;-1.2247,14.9046,.0341;-.0122,15.6295,-.3452;2.4915,12.7566,.1321;1.2623,13.4438,-.2444;1.2847,14.9174,-.351;2.4942,15.6266,.0642;4.9117,12.7538,.3538;3.69,13.4676,.2679;3.6842,14.9041,.2506;4.9158,15.6032,.3278;7.3734,12.7395,.3852;6.1493,13.4565,.4063;6.1537,14.8747,.3561;7.3788,15.5501,.2129;9.8484,12.7252,.2956;8.6004,13.4456,.3296;8.5832,14.8468,.2012;9.8065,15.5696,-.1831;12.2944,12.7397,.3028;11.0658,13.4187,.2694;11.0919,14.828,-.1016;12.3327,15.563,.0291;14.7302,12.7761,.1968;13.5286,13.4651,.2898;13.5197,14.8989,.2243;14.7686,15.6275,.2881;17.2492,12.7777,-.0871;15.9599,13.522,-.0304;15.9955,14.939,.2988;17.2168,15.6213,.3404;19.681,12.7878,.2502;18.4751,13.5048,.2081;18.4614,14.9039,.2712;19.6892,15.6138,.2101;.0051,17.0972,-.1524;-1.2291,17.7649,.2362;-1.2146,19.1737,.2886;.0238,19.8686,.2166;2.4794,17.0295,.183;1.2719,17.7709,.1128;1.2691,19.1514,.2168;2.5111,19.862,.2317;4.9069,17.0051,.279;3.7092,17.7292,.3074;3.7245,19.1543,.2665;4.952,19.8736,.1924;7.3985,16.9751,-.1376;6.1252,17.729,-.0508;6.1687,19.1727,.1464;7.3888,19.8518,.1024;9.8477,17.0285,-.0087;8.6419,17.7286,.0438;8.6332,19.1269,.095;9.8607,19.8332,.1343;12.3003,16.9837,-.293;11.0584,17.7179,-.0472;11.0808,19.1203,.0838;12.3119,19.8473,.1059;14.7895,17.0241,.2068;13.5849,17.7381,-.1984;13.5433,19.1768,.0358;14.7538,19.8745,.0421;17.2233,17.039,.3883;15.9949,17.7409,.3007;16.002,19.1578,.1283;17.2132,19.8343,.0892;19.6852,17.0496,.2855;18.4518,17.7502,.3716;18.4468,19.1602,.2733;19.6741,19.8795,.2264;-.1113,16.498,-1.4992;6.6727,17.3054,-1.3518;13.0381,17.3425,-1.4984;1.3957,14.1029,-1.5442;10.4276,15.0923,-1.404;16.5805,13.2134,-1.3115;1.1795,9.825,-1.3666;6.8841,8.902,-1.5605;13.5409,9.9139,-1.4595;4.1118,8.7797,-1.5255;10.4281,8.7622,-1.4914;17.8795,6.7472,-1.3189;-1.7947,2.5896,-1.5238;5.4913,2.6304,-1.4747;13.9928,2.6417,-1.3436;1.3057,1.4759,-1.4141;8.7574,1.5108,-1.3994;16.6012,.2769,-1.5593;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.5238218</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.3103122</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9462026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36082.0043029</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35826.0015920</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.0751096</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.5031427</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.7709699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8794169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.7834722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.4693058</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8953746</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.9126260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9093437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9435588</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.0309707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.8160887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0159398</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.4497885</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1646527</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0468857</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0107290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5697092</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0418393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7856812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.3756958</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0341872</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6753833</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1689924</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0341632</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6060299</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8653802</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0329545</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5885223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6928644</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5515665</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5533443</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316131</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5315126</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5242110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322936</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5308402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5263899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5366396</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5296175</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322314</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.535860</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.660528161381e-2 -4.678989709626e-2 -1.740338952951e-2 4.820449645224e-2 5.543276769306e-2 -2.649625114458e-2 -6.753420278115e-2 2.664927374746e-2 -2.229142652110e-2 -2.726975310581e-4 4.523390046515e-2 3.429981900501e-3 8.873197813823e-3 -4.178960871989e-2 2.105932231970e-3 -3.756471017241e-2 4.490138188342e-3 2.707313233066e-2 -4.134299907700e-3 -2.032797760352e-2 1.929742881768e-3 1.473561486319e-2 1.207698428516e-2 -4.494639736173e-2 5.536674983960e-2 -2.115474983995e-2 7.365864103731e-2 -1.292575196165e-3 2.243161144407e-2 -6.235488964629e-2 -1.611282110047e-2 -6.805399398222e-3 -6.576066120096e-2 -1.904742309079e-2 1.436419466484e-2 -4.283649165098e-2 -5.677138625942e-2 -6.113015204674e-2 -2.473250901672e-3 -6.090475038771e-2 8.272844290146e-4 -1.175963762829e-2 -3.081002852315e-2 1.895655268036e-3 -3.053912555127e-2 -3.562539705594e-2 -9.013461910545e-2 2.110189674811e-2 5.852120521352e-2 -2.848203621935e-2 
3.654294095533e-3 -1.819772473527e-2 -1.472604194985e-2 7.802211099846e-2 8.068890192193e-2 4.140389071017e-2 -2.822930043234e-2 5.550359481998e-2 -1.045298877944e-1 8.702838899597e-3 -4.289824931994e-2 -9.989435063073e-3 7.895623101032e-2 -1.544644878437e-2 5.067640334403e-2 5.057242218518e-3 9.041476826083e-3 -7.925575719990e-3 1.538833540376e-2 2.822951230705e-2 -1.362003780759e-2 -5.649976792338e-2 5.467088400161e-2 -6.008792123661e-2 1.418936184366e-3 -1.167635948764e-2 -2.875844292059e-3 1.166018242109e-2 1.690789673995e-2 7.752770538535e-2 1.095907159085e-2 -3.695890438305e-2 -2.880508995348e-2 -3.436808344956e-2 8.469587888609e-2 -5.464578541575e-2 -3.516261743575e-3 -3.081976000739e-2 7.123353107335e-3 -5.813027046681e-3 5.559642996363e-3 3.278136866922e-2 -7.935706378677e-2 3.467749559550e-2 6.278329451958e-3 8.525559656710e-3 -3.810785718976e-3 7.286746860684e-2 -6.154446458388e-3 -3.872243780375e-2 -8.326477750293e-2 -5.423882510089e-2 -4.422629091389e-2 1.146610888245e-1 9.900134369549e-3 
-2.680915948843e-4 8.453107095338e-3 2.898064121314e-3 -6.937826322432e-2 3.075404093687e-2 1.773460539250e-3 1.308371862395e-2 5.484759307432e-2 -8.050711206337e-3 7.224417380835e-2 3.425308861181e-2 -2.467253382877e-2 -2.749914380455e-2 -4.777954533152e-2 5.216919036250e-2 -6.494010071043e-3 -2.782426517734e-2 4.077990257177e-3 6.080340059588e-2 -1.438269493434e-2 4.965810990792e-2 -5.640178765484e-3 1.642215466159e-2 4.999844845903e-2 -4.547938046511e-2 6.592554430971e-2 8.697396987388e-2 6.383055471431e-2 4.951785391574e-2 -3.271599667390e-2 1.336920846717e-4 -6.549047171685e-2 -2.892989035477e-2 -7.758265901716e-3 4.785780649807e-2 -2.657129434053e-2 4.647424180379e-2 3.207728986777e-4 2.282656630237e-2 -8.155389303261e-3 7.287918563912e-2 2.323537307742e-2 -1.403490984345e-2 -1.156528272993e-1 4.475071728136e-2 -2.742059237781e-2 1.049498404912e-2 1.150933007895e-2 1.463448599286e-2 -6.933036707940e-2 -2.211637118168e-2 -3.359697111732e-2 1.484099552649e-2 5.188794786783e-3 4.284880861739e-2 
-5.725707030910e-2 -4.513977805360e-2 -1.487986703158e-2 3.423749989316e-2 2.498961131740e-2 -4.541714705976e-2 -5.823113596720e-2 3.788496787440e-2 6.613597642716e-2 2.879495934255e-3 -4.653427703087e-2 -2.144494114082e-2 -4.824410012692e-2 4.732407419248e-3 1.839632938198e-2 4.046678289289e-2 2.239119130325e-2 -4.425317636349e-2 -7.591123110776e-3 3.933286363843e-2 1.229387495988e-2 -6.921657535710e-3 -3.360384217156e-2 -1.714944750727e-2 1.061730153922e-2 2.349435804795e-2 -1.455311415406e-2 3.104953165868e-2 -5.433992176649e-3 -4.950957013689e-2 2.374662161504e-2 -1.390428415783e-2 1.450119886204e-2 -3.049982994263e-2 3.894886887109e-2 4.509217214717e-2 -8.849370658866e-3 -2.366391526348e-2 2.875212558148e-2 2.292650249014e-2 5.655990531642e-2 -4.084101603586e-3 -7.007316873982e-2 1.703848840513e-2 -1.016596209247e-1 4.713492504160e-2 2.162897871014e-2 -1.979046438691e-2 4.320747798595e-2 -3.371710369004e-2 -5.858627963508e-2 3.187023042377e-2 1.054748280123e-2 6.267982116257e-2 -7.657199006286e-2 
-3.205649675484e-2 8.013699967291e-2 -1.996583826185e-2 1.030815407659e-2 1.770421476826e-3 -1.133773939683e-2 3.415014521061e-2 2.377740646111e-2 -4.144460393459e-3 1.722736152099e-2 -4.983203919653e-3 1.098876531259e-1 -1.998737670048e-2 -1.661484619118e-2 1.872044262512e-2 5.275662977675e-3 2.807720623401e-2 2.026591256388e-3 2.632951078613e-2 4.607111451136e-2 -1.831678574799e-2 -3.138540835828e-2 -1.783734128736e-2 1.124835985692e-1 -3.316323456137e-3 1.846095647016e-2 6.870651174680e-2 5.755949523308e-2 4.706784049193e-2 5.758763103615e-2 -7.321026573825e-3 2.178334480737e-2 -6.792942675687e-2 -2.879502731926e-2 -1.998509232398e-2 -8.450942251899e-2 -5.032400324534e-2 8.548152302202e-2 3.103870664602e-2 2.180670197069e-2 1.648607792444e-2 -2.426257212949e-2 -5.468582337505e-3 2.230329079290e-2 -3.020122037398e-2 -4.585076869140e-2 -6.589184057777e-3 2.019016995286e-2 -5.966864233324e-2 1.543066070629e-2 4.593037977442e-2 -2.665371925006e-2 -3.108020125018e-2 -9.500549910864e-3 -7.668289433878e-3 
-2.171266256825e-2 -4.252208769740e-3 -1.826418798826e-2 -5.217676822371e-2 1.535779777425e-2 -3.099665386711e-2 4.453628022694e-3 -6.646387539717e-4 2.661140613085e-2 -3.985910456654e-2 -3.199228316902e-2 1.731446959804e-2 9.189041255201e-2 2.118910497716e-2 -6.052344360125e-2 -7.811272533950e-2 3.580536673268e-2 2.824404048225e-2 1.281436502405e-1 -3.358981551260e-3 -4.533006221451e-2 -2.436203154064e-2 -3.778889566577e-2 9.473475810626e-3 -5.403152483504e-3 3.761567693045e-2 8.630000167896e-4 -7.288162381335e-3 -5.887778802954e-2 -4.600066954710e-2 8.024038718194e-2 3.199216414829e-2 2.757882095401e-2 -9.804366711673e-2 -5.775550599786e-2 -9.648068090264e-3 9.793812182132e-2 -5.907897737143e-2 1.959585229989e-2 -4.058515167232e-2 7.831607159652e-2 -1.989124693977e-2 -1.978389499453e-2 -1.271911569846e-3 -1.651875635493e-3 -7.695048243154e-2 8.868624059742e-2 5.287688715665e-3 1.582713940825e-2 -9.198415627501e-3 6.629424879160e-2 -9.896338402942e-2 -3.924474001104e-2 1.107256264677e-2 1.109292021173e-2 
-9.681592122895e-2 -1.431253090964e-2 -8.800964413830e-3 6.304625429541e-2 -5.734373591873e-3 6.510647966780e-3 -8.009542945216e-2 -5.018169122112e-3 -1.699012374013e-2 2.145007382584e-2 -1.172349656106e-2 7.238194030617e-2 -1.150038335789e-1 -1.558508734840e-2 -5.541288551342e-2 8.413521268380e-3 6.925652274304e-2 -7.199294761560e-2 -5.893252872373e-2 3.150937369640e-2 2.394251785105e-2 -5.167203982623e-3 3.651948838025e-2 2.037791144105e-2 2.933176295139e-2 2.359054803421e-2 -1.637195671099e-2 9.700374997927e-3 -2.645548548753e-5 1.456400332948e-2 2.493560554810e-2 -1.653701362219e-2 3.726060447552e-2 -1.219413863758e-3 -8.405229050276e-3 3.291150228916e-2 4.464217083361e-2 1.724084461603e-2 -1.887811179593e-3 5.541304602858e-2 3.383661327721e-2 1.100367206586e-2 5.811851872160e-2 -1.700069195212e-2 -1.606703757658e-2 -3.127313596808e-2 9.795279308046e-3 6.347134227764e-3 3.443814277754e-2 -4.800400978112e-2 6.624651741098e-3 -1.628589045190e-2 -1.384308035410e-2 1.604562765975e-2 -1.063975333716e-2 
-2.824126378020e-2 2.447702528142e-2 -3.220401961658e-2 3.162910634564e-2 -1.760975772926e-2 -1.163153673644e-2 -3.672540626924e-2 -1.644584383748e-3 8.866198324313e-3 -6.122513279498e-2 -5.067810890944e-2 -7.726779979019e-2 1.078858532483e-2 4.140738528378e-2 1.512521933944e-2 6.914213316995e-2 -4.211218380668e-2 -1.406590390446e-2 1.568092639406e-2 -9.979374756280e-2 5.917299856777e-2 5.924734544725e-3 1.104215206319e-2 5.875839387997e-2 2.038428092371e-2 7.344058849306e-2 4.523885933843e-2 -2.715138598682e-2 3.802847821599e-2 -8.633515102059e-2 -2.840627684043e-2 2.820825443654e-2 6.321756765443e-2 8.276919496792e-2 -1.177959740569e-1 8.347592937369e-2 -1.119148643081e-2 6.548218005825e-2 3.422046287010e-2 -3.005899883102e-3 -1.057507523472e-2 -4.506358661395e-2 -2.552183588135e-2 8.920093309252e-3 1.097876286009e-1 -4.030579939153e-2 -3.783271614802e-2 -8.728702025192e-2 1.715451889265e-2 2.279783900274e-2 -2.481481092291e-2 1.186750885706e-2 9.389925656362e-3 -5.819462857794e-3 -4.172612222267e-2 
-2.425154917397e-2 -1.703464975850e-3 1.741574849707e-2 6.452876804032e-2 -5.782516803243e-3 1.011655981223e-2 7.054430132958e-2 1.543268366118e-2 -4.284741191789e-2 -2.787053184192e-2 -2.735842507174e-2 5.839345093769e-2 -1.011084433885e-2 -5.789334323617e-2 -4.815365140198e-3 -3.533239188606e-2 -9.875689552516e-3 1.041809070395e-2 -6.429899391501e-2 2.821311810671e-2 5.928093600745e-2 4.880411001223e-2 -7.720867728379e-2 -2.402933027703e-2 -1.566158059444e-2 1.054821283869e-2 1.564864577769e-2 -2.154187223874e-2 5.497119230684e-2 6.187602679008e-2 -2.574141011316e-3 5.486983447694e-2 -4.538107119239e-2 4.606290615386e-2 -2.172139738401e-2 8.896255801236e-2 -4.170248817806e-2 2.630720112784e-2 6.300582676985e-3 1.120086516761e-2 2.756127973499e-3 -1.939884177242e-2 -4.235324004266e-2 -3.485840035205e-2 -4.277520780950e-2 3.979315155362e-2 -1.360015665879e-2 -8.866038676635e-5 -6.107827310570e-2 7.612265747185e-2 1.049477026317e-2 -6.624541405426e-2 4.736070653352e-2 -3.342917625005e-2 -6.950133379208e-3 
-2.726940404095e-2 -1.086666137344e-3 7.423581373402e-2 -2.012107095743e-2 -1.650373604344e-2 1.537025286075e-2 -3.381068088235e-3 -4.588631639546e-3 3.150225194869e-2 -2.564961711191e-2 -2.442488838199e-2 2.048701116123e-2 7.587722110145e-4 -1.131339447108e-2 -4.425451499194e-2 1.743330499956e-2 -2.598687427121e-3 5.223062705082e-3 1.290848202534e-2 4.327498529929e-2 -2.940944978494e-2 -3.088956185386e-2 -3.722884207602e-2 1.715652885904e-3 5.775516771044e-3 1.188366906975e-2 -3.434045543001e-2 -7.715082820914e-2 3.699243116678e-2 7.703704755570e-2 1.292483806619e-3 -2.789497382809e-2 -5.884236879645e-2 1.038757741816e-2 -2.699889190391e-2 7.834924661264e-2 5.456990233819e-2 -1.862075049904e-2 4.500285352789e-2 -8.459812279997e-2 2.824162959521e-2 4.009982751613e-2 4.680507054360e-2 5.679121083079e-2 -9.244275043490e-2 2.428925059946e-2 -1.554891457271e-2 2.342605041713e-3 -1.637751079554e-2 4.073177996759e-2 -3.890314113896e-2 1.876777990578e-2 5.993241710119e-2 4.645193143980e-2 3.009768880009e-2 
-6.121711054128e-3 -4.116461355343e-2 5.017471583143e-2 6.108670570513e-2 1.204542307925e-2 -2.817106873902e-2 -1.428552574192e-1 3.743418813350e-3 -7.007112145762e-2 5.737890771505e-2 1.270418821265e-1 5.482946245624e-3 -1.914470818740e-2 1.672436214448e-2 -1.860854565548e-2 6.815355515981e-3 4.108459793808e-2 3.109838098761e-2 -1.151124502356e-2 -3.784599894458e-2 -3.760540519191e-3 5.741664245941e-5 1.719144467579e-2 -1.077756756785e-2 -1.024869814734e-1 8.021696728547e-3 -1.358263280806e-2 3.791848925347e-2 -5.995291742322e-2 -1.016124227053e-3 1.171785952143e-2 3.638018560118e-2 1.513175941161e-2 -4.486521587447e-2 -8.973140000864e-3 -4.079567413306e-2 2.297328664317e-2 -3.496232793027e-2 -9.536433914442e-2 3.198647414271e-2 -2.323720360892e-2 2.182292099332e-2 -1.884559741856e-2 -4.415875210029e-2 6.555974321717e-2 -5.415870316972e-3 -1.964455580776e-2 3.176535779358e-2 -2.317020666813e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.567699470463e-2 5.206905156528e-2 8.350505110564e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.428552574192e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.249520860358e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.428552574192e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018183223068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945550484545e-1 5.090628264715e-1 4.636939183814e-1 7.561719467035e-1 4.550615698572e-1 5.033168489770e-1 1.835768703069e-1 4.888047638383e-1 4.926620643033e-2 3.255836041907e-2 5.446265676733e-3 3.093583712928e-2 4.573276042277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020385734387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997025940791e-1 5.055022915709e-1 4.677668301232e-1 7.608572785779e-1 4.543742147208e-1 4.746310511849e-1 1.838149573402e-1 5.112473089717e-1 4.620701244574e-2 2.659386625797e-2 5.434678383122e-3 3.531640720277e-2 4.893724352861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987556351070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881465459925e-1 5.867545068897e-1 3.907365759739e-1 5.810868472116e-1 3.977309948272e-1 5.398118443017e-1 3.039267264926e-1 5.108320616813e-1 4.990514803745e-2 6.387065119153e-2 6.172736687726e-2 5.733737119068e-2 5.568971040284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034582392731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141071552413e-1 4.993513938536e-1 4.661916302893e-1 7.590110435331e-1 4.888287522980e-1 4.987993814240e-1 1.899478647936e-1 4.587681141181e-1 4.841866469853e-2 2.939310627973e-2 1.112770440702e-2 2.557537040402e-2 4.506221139041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013044628728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935888422950e-1 5.100898815844e-1 4.515055008943e-1 7.601043239348e-1 4.576017611197e-1 5.071448315073e-1 1.842582703978e-1 4.878744116294e-1 4.788169172970e-2 3.183365507387e-2 5.477360945392e-3 2.895981987209e-2 4.672427774475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994688478829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968879931873e-1 5.830158964272e-1 3.967537340434e-1 5.931827547763e-1 3.955352110574e-1 4.951368855478e-1 2.927403067840e-1 5.561682792007e-1 5.680390384636e-2 5.720635666091e-2 5.949529483103e-2 6.219010836212e-2 4.957175410452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980746835796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953909782141e-1 5.853094228177e-1 3.979104467747e-1 5.777350211308e-1 3.865698782016e-1 5.038991920201e-1 2.882878284861e-1 5.641116946066e-1 5.282960527633e-2 4.956118833434e-2 6.534066363345e-2 6.419330043714e-2 4.960761586249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019361988861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891202872074e-1 5.114696752324e-1 4.586182194561e-1 7.639664598046e-1 4.627864020974e-1 4.972175715047e-1 1.881584185831e-1 4.840277881643e-1 4.773828373500e-2 3.229829009532e-2 6.518041592834e-3 3.040344755764e-2 4.703910382985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988901252629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791082076246e-1 5.183100650084e-1 4.534173226440e-1 7.523467864567e-1 4.326230919342e-1 4.996053872309e-1 1.794283599075e-1 5.114485916340e-1 4.732194346449e-2 3.130042626417e-2 3.305002163749e-3 3.393150929482e-2 4.675455900136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997706984837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747898525543e-1 5.208714270279e-1 4.417763163130e-1 7.500639739524e-1 4.509240490940e-1 5.060140775443e-1 1.811775514107e-1 5.040033051033e-1 4.667692594513e-2 3.520795352774e-2 3.219974574681e-3 3.438934924654e-2 4.859222854266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008195264458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925193314050e-1 5.115312030977e-1 4.297367153998e-1 7.454899639458e-1 4.729748894446e-1 5.160903581969e-1 1.893703537578e-1 4.846560881919e-1 4.640335557917e-2 3.489807953246e-2 6.800238026104e-3 2.850410281500e-2 4.922058506617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972972672368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926524675686e-1 5.851616390460e-1 4.015154448569e-1 5.649068449714e-1 3.881004248538e-1 5.441750891878e-1 2.968655203210e-1 5.224514438031e-1 4.894286869692e-2 5.767457926438e-2 6.952633774959e-2 5.067447234055e-2 5.032553970809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020298143467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971616855236e-1 5.069624331987e-1 4.608720129623e-1 7.688159370060e-1 4.532458979888e-1 5.000329307710e-1 1.792839666572e-1 4.921351727941e-1 4.834939992999e-2 3.196078491957e-2 4.114172259961e-3 3.035286885655e-2 4.701088059916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018381805124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994260578941e-1 5.060601613569e-1 4.655566810802e-1 7.578484725527e-1 4.600593537870e-1 4.754973288297e-1 1.836390010454e-1 5.083693144956e-1 4.519009376482e-2 2.718517634627e-2 5.047132540832e-3 3.563666109789e-2 4.886637033220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994900764036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895566546950e-1 5.847354350394e-1 3.926801874142e-1 5.980229322920e-1 4.013154607012e-1 5.356339046532e-1 3.012811116222e-1 5.024762408798e-1 5.138969888420e-2 6.248695345609e-2 5.723747921991e-2 6.017984778838e-2 5.790485739018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033777144032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132382795420e-1 4.990432553062e-1 4.626739952306e-1 7.604873942546e-1 4.763705991847e-1 5.000137872947e-1 1.934547421475e-1 4.678580761833e-1 4.832554813153e-2 3.001400235813e-2 1.009253754349e-2 2.600518242316e-2 4.619974443229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013834925061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944895569923e-1 5.103299436160e-1 4.534197791403e-1 7.568879211892e-1 4.674559209108e-1 5.053466113899e-1 1.833201124704e-1 4.815115535502e-1 4.729002697902e-2 3.286568395635e-2 5.548867111752e-3 2.852561391525e-2 4.684333383926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993922693205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938526594169e-1 5.840847731728e-1 3.882428177151e-1 5.979476917225e-1 3.959137935481e-1 4.990885830896e-1 2.937619455304e-1 5.545798560148e-1 5.829409287765e-2 5.883768892653e-2 5.761599407847e-2 6.141723174229e-2 5.028556537018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976790309237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947838771435e-1 5.848794795945e-1 4.056255283823e-1 5.652333550787e-1 3.926153605008e-1 5.005460660086e-1 2.949625564844e-1 5.592156641541e-1 5.133352248689e-2 4.701702725651e-2 6.820949166593e-2 6.386486595470e-2 4.850351452645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013012162948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906145307258e-1 5.110049497895e-1 4.602072974560e-1 7.491671249413e-1 4.657297745275e-1 4.987838447440e-1 1.960651769448e-1 4.796786900404e-1 4.783224000183e-2 3.081004413707e-2 8.045112608034e-3 2.918738908150e-2 4.588598794993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997043605746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786073440034e-1 5.184018049385e-1 4.465123919737e-1 7.600318813229e-1 4.436636426747e-1 5.071036254417e-1 1.744676133789e-1 5.042477788475e-1 4.797680145375e-2 3.236283570699e-2 1.931089740379e-3 3.480575432868e-2 4.693104193517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999679816170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828103169615e-1 5.162619468633e-1 4.451345033518e-1 7.556279814309e-1 4.513209408912e-1 4.986751722972e-1 1.786308097993e-1 5.055926856334e-1 4.552458628660e-2 3.326622340978e-2 3.122521395710e-3 3.486463066663e-2 4.884749718270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994359244927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791852364272e-1 5.189785492107e-1 4.388277578027e-1 7.488466206646e-1 4.495615780036e-1 5.040355334676e-1 1.803223191094e-1 5.074174337499e-1 4.546248805794e-2 3.305670991218e-2 3.079033399892e-3 3.552458478081e-2 5.006140034004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016679902983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947917442995e-1 5.096309119461e-1 4.532073181470e-1 7.566513221971e-1 4.870815952955e-1 5.018651841322e-1 1.864075790417e-1 4.669995017040e-1 4.675153563334e-2 3.189054100853e-2 7.817985417655e-3 2.714701469128e-2 4.643766946931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010863113951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963222121681e-1 5.087296492344e-1 4.491938410760e-1 7.438206070858e-1 4.679246848284e-1 5.035239950037e-1 1.901854693630e-1 4.884470139027e-1 4.696721152510e-2 3.390932872835e-2 6.362624024473e-3 2.806602345366e-2 4.741045355688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023557233246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973832576929e-1 5.060762796072e-1 4.627259091512e-1 7.733237113895e-1 4.532442682497e-1 4.803551988801e-1 1.778731270813e-1 5.101571802451e-1 4.665590804223e-2 2.682724770098e-2 4.383693600911e-3 3.532046426303e-2 4.923098734163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984549343051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925965016425e-1 5.875770199701e-1 3.853918969681e-1 5.681482820105e-1 4.185209808675e-1 5.429915860738e-1 2.967279339965e-1 5.107955807585e-1 4.763337917610e-2 6.376431942557e-2 6.501084045448e-2 5.168925290311e-2 5.370176880468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972456877510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879908847963e-1 5.910152121138e-1 3.974659045833e-1 5.874780329145e-1 3.691944059458e-1 5.453615137101e-1 2.831315287635e-1 5.313863021116e-1 5.193483251241e-2 5.445919221086e-2 5.737695908440e-2 6.368111932665e-2 5.198098943664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981507498227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973062040031e-1 5.818881924228e-1 3.958291933705e-1 5.833387208422e-1 3.990743322400e-1 5.402752539577e-1 2.939460284476e-1 5.117835929651e-1 4.967838805208e-2 5.805602731367e-2 6.521083963180e-2 5.345886694310e-2 5.166185803705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991227323493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910859418463e-1 5.833996551055e-1 3.987050793388e-1 5.875312645988e-1 3.975848966130e-1 5.345248786198e-1 3.011538091352e-1 5.114761187944e-1 5.084882662138e-2 6.364926144918e-2 6.011450703780e-2 5.627368078364e-2 5.487940354919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035144568854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140227560077e-1 4.983918870910e-1 4.655991884927e-1 7.787591926819e-1 4.647955222979e-1 4.764154148535e-1 1.749488066759e-1 5.016512336167e-1 4.707541568504e-2 2.681530532180e-2 6.511662788459e-3 3.158594312182e-2 4.857224021920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000240670974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763538629661e-1 5.178610657132e-1 4.453926263916e-1 7.534695237012e-1 4.467531019983e-1 4.993684636313e-1 1.828433465372e-1 5.090218219367e-1 4.651698680284e-2 3.430152438105e-2 2.277028229398e-3 3.772714246734e-2 4.835417621795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994826190699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773819572874e-1 5.180994724573e-1 4.529378671625e-1 7.499560757696e-1 4.350783394888e-1 4.991821195029e-1 1.832260151487e-1 5.122893681739e-1 4.735466925622e-2 3.312137117139e-2 3.426204412341e-3 3.576837075386e-2 4.700436011411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012911912536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911729603873e-1 5.110985398873e-1 4.414785707765e-1 7.549182841876e-1 4.691000727805e-1 5.165287380923e-1 1.855260872027e-1 4.792414303809e-1 4.979867351733e-2 3.514775719529e-2 5.336074618303e-3 2.774581930890e-2 4.581890420115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009802454965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945002506801e-1 5.094990945540e-1 4.432164983670e-1 7.566800133251e-1 4.617414734441e-1 5.156633017718e-1 1.826349863241e-1 4.831236846230e-1 4.999401726235e-2 3.384473939293e-2 5.001730577743e-3 2.846102473948e-2 4.544163990352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974769634355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889414847917e-1 5.873938600916e-1 3.951507820000e-1 5.771186122302e-1 3.829796819392e-1 5.437548925481e-1 2.945479298929e-1 5.261424504354e-1 5.065043335776e-2 5.784002963556e-2 6.446192905363e-2 5.441967512163e-2 5.136787325694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995996733573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797805456954e-1 5.166214438313e-1 4.571576384780e-1 7.514863663696e-1 4.456084511105e-1 4.979770576456e-1 1.857532625613e-1 4.960493159810e-1 4.849800427001e-2 3.533118108096e-2 4.011971122884e-3 3.248953653951e-2 4.523195888669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997920446811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817416230399e-1 5.158664271200e-1 4.467201463279e-1 7.606132890841e-1 4.526236837745e-1 4.968981418856e-1 1.789282881846e-1 5.013287338328e-1 4.646904035363e-2 3.220448259703e-2 3.600057540122e-3 3.380789471476e-2 4.711863835610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000416103458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791084817698e-1 5.184221716375e-1 4.469412351764e-1 7.605388095897e-1 4.574517300629e-1 5.002926278059e-1 1.749069238018e-1 4.977337036558e-1 4.646451383593e-2 3.450185091722e-2 2.339193137482e-3 3.371507332041e-2 4.799978874685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996113068470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825374426492e-1 5.164353965372e-1 4.530942483174e-1 7.618807926781e-1 4.406141713667e-1 4.993096575993e-1 1.732053559033e-1 5.048089601232e-1 4.769347217345e-2 3.513733956483e-2 1.988394640708e-3 3.278581828582e-2 4.662201863065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000831086565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828706807718e-1 5.151471567580e-1 4.497602958803e-1 7.675269951813e-1 4.466559141532e-1 4.959101694767e-1 1.728228421875e-1 5.051514384424e-1 4.619467535292e-2 3.510283329128e-2 2.342948537613e-3 3.353937716197e-2 4.780575937048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998019682736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850562600659e-1 5.147575999650e-1 4.486291204660e-1 7.658082847726e-1 4.500416499457e-1 5.073761130559e-1 1.672031412315e-1 4.952080408025e-1 4.855973063014e-2 3.569218206957e-2 2.059420260311e-3 3.236376360767e-2 4.526437586341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999975983033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854747041134e-1 5.141557939188e-1 4.455214300301e-1 7.687458719890e-1 4.523033832624e-1 5.083643103529e-1 1.681635636528e-1 4.937156824615e-1 4.861217792190e-2 3.579689025480e-2 1.822343879253e-3 3.192929056892e-2 4.537054062768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992307637438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787601575584e-1 5.174162603803e-1 4.508757952853e-1 7.475602501014e-1 4.429594654893e-1 5.043807597809e-1 1.871552892450e-1 4.978283572720e-1 4.891910142252e-2 3.563781136891e-2 3.233788176311e-3 3.186739234680e-2 4.571320901084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013860253188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912739697574e-1 5.106611886292e-1 4.786654655739e-1 7.488621505778e-1 4.410826398723e-1 4.659910388514e-1 1.939971086739e-1 5.214198389670e-1 4.573389698067e-2 2.494951032252e-2 7.389468010599e-3 3.552797879929e-2 4.830599817239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999895021522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764602623860e-1 5.189210694071e-1 4.463656538411e-1 7.607820497356e-1 4.462704085418e-1 5.025591861934e-1 1.763478422157e-1 5.057631946372e-1 4.732698535437e-2 3.344233667431e-2 2.133678550168e-3 3.597916892077e-2 4.754318506422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993587853805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792577585752e-1 5.188721816156e-1 4.490023373338e-1 7.450856980218e-1 4.459256061468e-1 4.997067971947e-1 1.843315421416e-1 5.071247494933e-1 4.704867755436e-2 3.264861156483e-2 4.222483012896e-3 3.309713534621e-2 4.726427580390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016183433152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989143142419e-1 5.050827802949e-1 4.919883743109e-1 7.421512239068e-1 4.482975969591e-1 4.543331793432e-1 1.998763256958e-1 5.142173808479e-1 4.523025698658e-2 2.495758684754e-2 9.030484712564e-3 3.473800283791e-2 4.736592616752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995751621209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762186370535e-1 5.190622414208e-1 4.481861677589e-1 7.438759143932e-1 4.418673215411e-1 5.063042889763e-1 1.897432855246e-1 5.033041586471e-1 4.852896810134e-2 3.577888084855e-2 4.150279129887e-3 3.280480959154e-2 4.592666822189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991157471410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759332852382e-1 5.214907531369e-1 4.399362759961e-1 7.491404975150e-1 4.431864570340e-1 5.068623271028e-1 1.785071974064e-1 5.111907853921e-1 4.782489985841e-2 3.285697687724e-2 2.600015226416e-3 3.370122356697e-2 4.792677705935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998391376966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749283624928e-1 5.202555099731e-1 4.509048875827e-1 7.502814134168e-1 4.378679151140e-1 5.007366621487e-1 1.801158736418e-1 5.142882972559e-1 4.719904150660e-2 3.227153994131e-2 2.739320633618e-3 3.883738765188e-2 4.796516560632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026226678506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061019273620e-1 5.001438561500e-1 4.799460785273e-1 7.738028256985e-1 4.524506836261e-1 4.646329245352e-1 1.796408673125e-1 5.074076351740e-1 4.591201175201e-2 2.639060588934e-2 6.977824869811e-3 3.520838513788e-2 4.761105247131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996783644998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787545692517e-1 5.182725475174e-1 4.475647360746e-1 7.578640583596e-1 4.465289517154e-1 5.013566560640e-1 1.791100110421e-1 5.039897467489e-1 4.687166892831e-2 3.404592037196e-2 2.521003771741e-3 3.243324301434e-2 4.747053213776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995418859722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815364540708e-1 5.170587205584e-1 4.465101324052e-1 7.589937141521e-1 4.479278017615e-1 5.037078461183e-1 1.762638010507e-1 5.009447030361e-1 4.780038355017e-2 3.357803111803e-2 3.013214535520e-3 3.157437933993e-2 4.650967802499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003419713319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842259577388e-1 5.149951364910e-1 4.552723722395e-1 7.519697495978e-1 4.453604138747e-1 4.995283084520e-1 1.788378117102e-1 5.047451005085e-1 4.816360099646e-2 3.301291448170e-2 3.521080735552e-3 3.723734751871e-2 4.654991897379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022138378927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030473763127e-1 5.032126969556e-1 4.869318130830e-1 7.549891552508e-1 4.526544239100e-1 4.593328289383e-1 1.912477889560e-1 5.097107191574e-1 4.523719738230e-2 2.487411318986e-2 8.335448538271e-3 3.505548771088e-2 4.750932954166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995597015466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813401004323e-1 5.166837539255e-1 4.512045521589e-1 7.550271092634e-1 4.465396683193e-1 5.021073420894e-1 1.790066127505e-1 4.992627657783e-1 4.820385794536e-2 3.474118662905e-2 3.086582751679e-3 3.223211522938e-2 4.616136819289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995032415967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819941069169e-1 5.173384414158e-1 4.489620671158e-1 7.623765615391e-1 4.505012762131e-1 4.990259292375e-1 1.709393206171e-1 5.021534109488e-1 4.682902485495e-2 3.275201612825e-2 2.134416211093e-3 3.252139929038e-2 4.750444547788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993281798788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792810844523e-1 5.183668991809e-1 4.509082168836e-1 7.514829185522e-1 4.482751784715e-1 4.960858719054e-1 1.815503743218e-1 5.034167345859e-1 4.723896479319e-2 3.214411680972e-2 4.117448065230e-3 3.377114379957e-2 4.664284696637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995651057087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800938034181e-1 5.165450482573e-1 4.636954047180e-1 7.465186474056e-1 4.453374682441e-1 4.894510007334e-1 1.903674751194e-1 4.973476209339e-1 4.794459440744e-2 3.414383808719e-2 5.869999083215e-3 3.314589044032e-2 4.519026623889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012571934046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905598700203e-1 5.112655294229e-1 4.784978313795e-1 7.558722541077e-1 4.497227158319e-1 4.640847884095e-1 1.880694467595e-1 5.136762142446e-1 4.524817334268e-2 2.560723572226e-2 7.341041746516e-3 3.441703349173e-2 4.820979956643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995788227789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795892657588e-1 5.178683788494e-1 4.458685662580e-1 7.518236723287e-1 4.510167567550e-1 5.057292535867e-1 1.797370719480e-1 4.990134840948e-1 4.785672093413e-2 3.449340872108e-2 3.127069590538e-3 3.350379057240e-2 4.616078839185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997583910845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812551116037e-1 5.170107135800e-1 4.469825499844e-1 7.677480620961e-1 4.513410317825e-1 5.041853668460e-1 1.703012218232e-1 4.967346254344e-1 4.839074996858e-2 3.369149616982e-2 2.120176530960e-3 3.164536539111e-2 4.617743963379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001392083841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769586264405e-1 5.190198078719e-1 4.541574964886e-1 7.561692693672e-1 4.491576703352e-1 4.923611668278e-1 1.828302037405e-1 5.036061495156e-1 4.600787139498e-2 3.539730863051e-2 3.787290896763e-3 3.401601712409e-2 4.792320520728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002551038386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837412336930e-1 5.151830984484e-1 4.493389651622e-1 7.586347026724e-1 4.531470871613e-1 4.957712752875e-1 1.768312009713e-1 5.029624915290e-1 4.634947357595e-2 3.335783498300e-2 3.194954128296e-3 3.629294801206e-2 4.774577276158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994867363737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765828042823e-1 5.192625918640e-1 4.433662412432e-1 7.507461214063e-1 4.397025147076e-1 5.092098344067e-1 1.813143771851e-1 5.072071029456e-1 4.834280208571e-2 3.442166477902e-2 2.737091365846e-3 3.528782023850e-2 4.668639722674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015956050755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967553463390e-1 5.078234946538e-1 4.381807105462e-1 7.571771096913e-1 4.723158381756e-1 5.141594634951e-1 1.874165813946e-1 4.797051613582e-1 4.813624295536e-2 3.441321905304e-2 5.668249365722e-3 2.700457012480e-2 4.720006360209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985174870999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882420093303e-1 5.868002026381e-1 3.874084271526e-1 5.858875168254e-1 3.927460087660e-1 5.482681429246e-1 2.957908533401e-1 5.169624329734e-1 5.156496344224e-2 6.043839292918e-2 6.039705862426e-2 5.664349137597e-2 5.402537067707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017664568839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922755453710e-1 5.099236960778e-1 4.792858749275e-1 7.496211386936e-1 4.473411007729e-1 4.672355456585e-1 1.933109771183e-1 5.139963967758e-1 4.558158182262e-2 2.495037555465e-2 7.457421816274e-3 3.864149631605e-2 4.804341793455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014148395983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900492807381e-1 5.131329494285e-1 4.718240707206e-1 7.657701711476e-1 4.349811279924e-1 4.743875806944e-1 1.730177793071e-1 5.256600209146e-1 4.672123160527e-2 2.591370134371e-2 4.225258557749e-3 3.895628030535e-2 4.950894322705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978348279368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926089697928e-1 5.868120504063e-1 3.806106054813e-1 5.774264585578e-1 3.942809837115e-1 5.510855617833e-1 2.935956669422e-1 5.213990395070e-1 5.026815465866e-2 6.056313807505e-2 6.492092074852e-2 5.187213653326e-2 5.290459317069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016441313393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946234319960e-1 5.081388692539e-1 4.422478370251e-1 7.573728862823e-1 4.777917858134e-1 5.097086372316e-1 1.899932659488e-1 4.758362762539e-1 4.694953151751e-2 3.395546664031e-2 6.637397719112e-3 2.616077673084e-2 4.702515098056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012719061274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915461938829e-1 5.092011158096e-1 4.588981686471e-1 7.601308903691e-1 4.531731362240e-1 5.012704901498e-1 1.865220015896e-1 4.899332116246e-1 4.864699636432e-2 3.144131720298e-2 6.758223932349e-3 2.911702853074e-2 4.608028694669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995030612980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763440111457e-1 5.198458516709e-1 4.372518298403e-1 7.521953109951e-1 4.526600118326e-1 5.065982136895e-1 1.776609269490e-1 5.071132880159e-1 4.610133807468e-2 3.365446805656e-2 2.543059236382e-3 3.400180942378e-2 4.906049405015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995844560028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771219784343e-1 5.188110067367e-1 4.381719996953e-1 7.560731191633e-1 4.564692911109e-1 5.056585528560e-1 1.774785564387e-1 5.021775675473e-1 4.582018706898e-2 3.365611713868e-2 3.038419664532e-3 3.281396609860e-2 4.855379807510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015861051719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983744241713e-1 5.084182682080e-1 4.622109344650e-1 7.545507777126e-1 4.543640219137e-1 5.088119897565e-1 1.815432410075e-1 4.845459334055e-1 4.989270271295e-2 3.492124829445e-2 4.969584567969e-3 2.783205672387e-2 4.542586877994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036805427032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.097027512891e-1 5.051519051284e-1 4.706139788447e-1 7.622289291159e-1 4.933756003553e-1 4.974577981277e-1 1.815741173586e-1 4.556387503878e-1 4.900754798128e-2 2.989194228486e-2 1.161516226568e-2 2.456956405047e-2 4.597737984212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975517586455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927316292649e-1 5.883193784718e-1 4.020748238053e-1 5.603855310829e-1 3.966309296585e-1 5.138738251506e-1 2.875711575826e-1 5.562962312035e-1 5.148601545582e-2 4.741090337469e-2 6.730809317037e-2 6.308272861894e-2 4.834633961527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995456760302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959388447177e-1 5.847799485421e-1 3.845293849213e-1 5.969947207535e-1 4.016799956236e-1 5.116140869681e-1 2.899938979712e-1 5.452098871406e-1 5.872492767125e-2 6.219447102904e-2 5.479713484449e-2 5.988092462887e-2 4.911853549064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024432675197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012784226695e-1 5.063029821104e-1 4.625278527971e-1 7.571074760752e-1 4.558894919667e-1 5.044221339716e-1 1.803652952959e-1 4.913888065256e-1 4.957780613257e-2 3.423503815919e-2 3.998833056666e-3 2.992172999933e-2 4.741680643742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991519223036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987414351877e-1 5.807723691353e-1 3.998323326035e-1 5.986119130214e-1 3.791261455548e-1 5.369261176506e-1 2.952207372747e-1 5.220687861029e-1 5.271486491456e-2 5.656378502773e-2 5.665262024151e-2 5.972778323578e-2 5.456033308499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978375328067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881364373619e-1 5.889738196530e-1 3.838182233699e-1 5.546806955342e-1 4.183287202605e-1 5.450195432390e-1 3.034765793068e-1 5.116295661041e-1 4.683021814023e-2 6.357735453030e-2 6.919351292694e-2 5.137001645860e-2 5.334064118160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020382620038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004214259341e-1 5.051611840560e-1 4.682021308780e-1 7.642195222408e-1 4.526591241951e-1 4.750109463272e-1 1.818076068289e-1 5.102566631089e-1 4.602174635381e-2 2.642425087785e-2 5.673403734464e-3 3.545514036529e-2 4.906947513724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994340583099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774663712755e-1 5.182245360404e-1 4.557004562077e-1 7.531520116066e-1 4.423187197898e-1 4.957030064666e-1 1.812458366002e-1 5.055602419858e-1 4.775260060588e-2 3.090188062730e-2 3.569850608945e-3 3.625351052496e-2 4.649156075988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978604321947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870771168607e-1 5.900932698937e-1 3.862427015397e-1 5.614189261862e-1 4.154513449598e-1 5.475552040944e-1 2.936843192490e-1 5.176465919309e-1 4.721369342371e-2 6.114383267128e-2 6.689494541546e-2 5.063240365523e-2 5.354997206670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996770241371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034424724448e-1 5.791792349354e-1 4.024000246596e-1 5.953892476692e-1 3.953333906773e-1 5.317085628684e-1 2.938898264126e-1 5.144785864793e-1 5.133747222126e-2 5.789563259320e-2 5.868937473120e-2 5.852079437405e-2 5.450562130503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018794884678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015930674232e-1 5.038940030872e-1 4.958081316053e-1 7.519975962275e-1 4.499908342259e-1 4.483985191509e-1 1.928228837078e-1 5.136491644982e-1 4.511577589942e-2 2.431632033189e-2 8.188323962254e-3 3.558162079933e-2 4.743864375932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995481787565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851514408977e-1 5.156352573700e-1 4.524338930819e-1 7.538353637225e-1 4.493033140146e-1 4.942504508961e-1 1.784272066265e-1 5.036336703347e-1 4.680754378598e-2 3.179008204808e-2 3.598855618289e-3 3.359319649590e-2 4.702151267313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974734356012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.834525721661e-1 5.925768800173e-1 3.983762193200e-1 5.594706053146e-1 3.950230058435e-1 5.423420784188e-1 2.979185770844e-1 5.266274146022e-1 4.822099629162e-2 5.832510403725e-2 6.741774255072e-2 5.306099084405e-2 5.192216952171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027649666575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042159433336e-1 5.075362182260e-1 4.391003606617e-1 7.661959817497e-1 5.072247901513e-1 5.153735209501e-1 1.771323796038e-1 4.510440583779e-1 4.849400393909e-2 3.138733813993e-2 1.030004179927e-2 2.360773318697e-2 4.603729645584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994594749497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784693940667e-1 5.174546821784e-1 4.560139499958e-1 7.452144197894e-1 4.399994582892e-1 5.052637384475e-1 1.873934776944e-1 4.984494439274e-1 4.969736241955e-2 3.544653624212e-2 3.413493882263e-3 3.251851640989e-2 4.526027615423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990825976331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779825632640e-1 5.188231342697e-1 4.486311903672e-1 7.515489388875e-1 4.452318595090e-1 5.024863829871e-1 1.786076178671e-1 5.040196825815e-1 4.759250102101e-2 3.310802768528e-2 3.302631907840e-3 3.306166203565e-2 4.642978394801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034310555155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.181068864358e-1 4.968912604028e-1 4.710394808031e-1 7.502522330704e-1 4.817856854842e-1 4.903380039647e-1 2.000874910308e-1 4.660161976406e-1 4.809610965408e-2 2.683929381039e-2 1.265221168871e-2 2.743220154049e-2 4.477349962864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984829624878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816895687324e-1 5.889951345341e-1 3.940952541368e-1 5.821601030690e-1 3.937968253124e-1 5.364733763718e-1 3.038803221634e-1 5.152967104042e-1 5.063847318732e-2 6.205138056025e-2 5.958976068275e-2 5.961931282967e-2 5.654340289343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021374131284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037353294618e-1 5.039514659143e-1 4.762884970543e-1 7.555625654533e-1 4.571537111962e-1 4.669362552808e-1 1.881178071706e-1 5.073389445432e-1 4.576950823709e-2 2.619050803088e-2 6.629655594113e-3 3.532013811575e-2 4.837974523136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017976526914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987764733813e-1 5.054795290138e-1 4.686715960625e-1 7.538942951033e-1 4.490975055859e-1 4.902370951041e-1 1.945174737504e-1 4.951403942748e-1 4.788473157986e-2 3.029398879644e-2 6.900566947906e-3 3.126347383484e-2 4.581940347938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011436982326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921131136252e-1 5.094984776040e-1 4.593904046767e-1 7.529251304709e-1 4.477953268082e-1 4.955986368289e-1 1.949410098381e-1 4.957272336708e-1 4.800802998036e-2 3.065319495297e-2 7.327604626926e-3 3.125526474364e-2 4.620355449918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992865606562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952620062065e-1 5.810944943816e-1 3.961272012732e-1 5.885087690885e-1 3.986435130615e-1 4.795199749549e-1 2.997509753464e-1 5.656023851054e-1 5.430396671453e-2 5.151706209418e-2 6.482827438181e-2 6.579240836018e-2 5.191457559343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995317549991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048820684904e-1 5.774068528812e-1 4.012136010557e-1 5.941324546337e-1 4.056032842951e-1 4.742143088372e-1 2.979390798922e-1 5.551244774366e-1 5.478188773281e-2 5.191069529095e-2 6.333491559921e-2 6.419085704517e-2 5.058306680119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008669091686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910916090221e-1 5.103263643617e-1 4.569969780100e-1 7.512092228411e-1 4.445699146835e-1 4.992541692470e-1 1.951871179757e-1 4.955432605853e-1 4.868776292910e-2 3.233084965832e-2 6.480746152493e-3 3.103961216148e-2 4.595148405848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015286062482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896412287878e-1 5.122272785147e-1 4.663856628480e-1 7.565608264865e-1 4.426556176361e-1 4.799034446929e-1 1.842284170699e-1 5.213953154345e-1 4.618867457825e-2 2.628265755701e-2 5.009691596536e-3 3.581756848242e-2 4.898967879749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998520828906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769009672107e-1 5.198168436759e-1 4.329524843602e-1 7.567902510126e-1 4.483449836188e-1 5.110142088303e-1 1.785941189413e-1 5.065531052852e-1 4.719982848040e-2 3.418139557132e-2 2.546405054738e-3 3.517319421631e-2 4.845304264809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995269275212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758404480700e-1 5.204270292406e-1 4.462890887751e-1 7.518789459679e-1 4.431254440781e-1 5.001356115465e-1 1.809790056002e-1 5.091997106856e-1 4.665593814064e-2 3.372201446012e-2 3.338939716963e-3 3.508057426524e-2 4.859652466518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016312396717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957429501478e-1 5.079610142084e-1 4.654167827161e-1 7.627243207328e-1 4.441867348747e-1 4.798287943672e-1 1.806731930665e-1 5.179712595939e-1 4.603627770880e-2 2.669028809304e-2 4.749937898489e-3 3.541848200516e-2 4.891236130361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995144230499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745061499641e-1 5.211599431481e-1 4.451103451957e-1 7.514300486796e-1 4.431025090001e-1 5.092739358912e-1 1.789833485319e-1 5.061755181691e-1 4.836396300236e-2 3.424005666888e-2 2.366214391999e-3 3.341983407048e-2 4.701236378537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992947516680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762654650930e-1 5.196953980243e-1 4.462588083712e-1 7.516912531473e-1 4.372979628952e-1 5.030182638137e-1 1.791724155920e-1 5.144802420638e-1 4.749157463208e-2 3.321057257940e-2 2.687077270798e-3 3.407254757580e-2 4.760593562094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996939614236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793894130581e-1 5.171567432845e-1 4.470318382737e-1 7.624609551749e-1 4.426936618598e-1 5.023941440013e-1 1.740772186401e-1 5.074892265293e-1 4.701183867531e-2 3.305578103355e-2 2.031654011135e-3 3.473705964155e-2 4.741008005274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997542153076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807629827486e-1 5.173351493863e-1 4.437942243535e-1 7.618857458738e-1 4.447371595629e-1 5.072458481890e-1 1.712261146558e-1 5.071255873000e-1 4.691331533591e-2 3.284309085795e-2 1.638947704675e-3 3.427825151322e-2 4.775573559465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020156400743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987429311234e-1 5.061485123672e-1 4.671998680490e-1 7.627525721245e-1 4.544390283336e-1 5.011356946981e-1 1.801749089098e-1 4.855124416718e-1 4.972865329047e-2 3.462907758694e-2 5.270494660016e-3 2.866898061764e-2 4.575323731025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993318151634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759737382163e-1 5.189826183666e-1 4.361739821053e-1 7.527903359484e-1 4.536620589616e-1 5.115969216274e-1 1.810721979602e-1 4.982467622887e-1 4.715203940311e-2 3.567749673466e-2 3.004248714950e-3 3.163538854113e-2 4.735036276554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017106693582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993542060181e-1 5.057679600151e-1 4.549684870799e-1 7.500187498762e-1 4.804644626855e-1 5.056535399815e-1 1.915152529473e-1 4.682450038687e-1 4.746157700793e-2 3.260033130532e-2 7.293950110803e-3 2.786399810790e-2 4.589917457746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996928315738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019015282079e-1 5.800164508168e-1 3.935591906185e-1 6.064929742258e-1 3.934459305671e-1 5.078468022474e-1 2.914519805646e-1 5.410767650673e-1 5.959876692828e-2 6.353604402376e-2 5.368459850619e-2 5.457802151850e-2 4.973926244559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016851122051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932479081958e-1 5.113149834227e-1 4.663249277309e-1 7.501134477624e-1 4.670041877753e-1 4.980453907416e-1 1.881998843829e-1 4.804766705284e-1 4.794339028478e-2 3.344475086989e-2 7.133128302415e-3 2.706445281323e-2 4.653799924073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985010458843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925094506700e-1 5.851612000802e-1 4.129926739846e-1 5.669982531666e-1 3.946242616507e-1 5.040725348812e-1 2.961405172331e-1 5.515413588141e-1 5.307051739846e-2 5.058122738408e-2 6.656556223156e-2 6.406924705387e-2 4.668365429462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996797357543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028667802118e-1 5.791445938509e-1 4.013506495924e-1 6.008000577866e-1 3.924374516832e-1 5.082269413288e-1 2.903957951805e-1 5.417730094957e-1 5.765421632729e-2 6.019668571942e-2 5.724391931907e-2 5.602208904820e-2 4.868516799927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016987661715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987494709056e-1 5.052850671034e-1 4.570842628859e-1 7.491794745860e-1 4.842773921409e-1 5.037959208565e-1 1.941242938662e-1 4.638273047299e-1 4.729707646918e-2 3.259593319041e-2 8.148961721427e-3 2.733014870329e-2 4.529235455640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994251940585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820906769329e-1 5.169592472665e-1 4.496204492741e-1 7.582583057593e-1 4.436888268572e-1 5.020834085909e-1 1.738690455433e-1 5.067795905024e-1 4.729282475230e-2 3.166442828548e-2 2.434082988879e-3 3.233718286472e-2 4.717387096694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992402964077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779543655975e-1 5.185786904726e-1 4.374937095435e-1 7.514906799612e-1 4.493711608147e-1 5.076209915645e-1 1.816270234865e-1 5.043925171800e-1 4.607901552593e-2 3.303370221600e-2 3.113292149478e-3 3.297729988720e-2 4.867051567815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995096560595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801337333737e-1 5.184230992852e-1 4.406962351976e-1 7.512565952072e-1 4.549294789827e-1 5.050958730636e-1 1.790208721886e-1 5.015353952938e-1 4.581244453202e-2 3.343576640254e-2 3.438471300969e-3 3.268807890791e-2 4.863051685907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994432950696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788072587432e-1 5.182649313834e-1 4.490516185620e-1 7.556995666443e-1 4.423178040112e-1 5.064778263615e-1 1.763353304880e-1 5.030262936970e-1 4.817749301247e-2 3.366917334005e-2 2.620851709482e-3 3.330832841867e-2 4.667647432464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994373269328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837235589042e-1 5.160563110414e-1 4.485568568037e-1 7.619564308172e-1 4.469137424234e-1 4.986961103709e-1 1.715221473822e-1 5.056951130511e-1 4.664157609049e-2 3.239170206731e-2 2.093844030370e-3 3.245718507947e-2 4.766869126656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995333909456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816116601957e-1 5.170513313759e-1 4.452144733693e-1 7.602582318745e-1 4.478143040529e-1 5.065743910598e-1 1.721261008913e-1 5.037389004306e-1 4.742936325684e-2 3.231440056039e-2 1.709030592116e-3 3.222458206892e-2 4.726713972815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994885801238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808367583818e-1 5.168951437685e-1 4.488403934757e-1 7.569703070330e-1 4.477681945025e-1 5.025800061236e-1 1.772715932908e-1 5.005594315580e-1 4.771720778121e-2 3.272525848805e-2 2.704466515753e-3 3.348586936114e-2 4.653117095749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019274957592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006930606867e-1 5.062058811719e-1 4.801749578446e-1 7.543657343312e-1 4.501597931805e-1 4.656355832296e-1 1.857832505146e-1 5.141551259224e-1 4.545768418931e-2 2.520501188769e-2 6.078514561473e-3 3.654357301449e-2 4.881678705731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996607766223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781123199713e-1 5.188711474541e-1 4.441603585978e-1 7.555787890633e-1 4.484822878982e-1 5.063008446914e-1 1.777678687720e-1 5.027719160833e-1 4.814364609474e-2 3.356487539479e-2 2.528281003151e-3 3.364669285764e-2 4.667873834149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994881317450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818365688018e-1 5.166918673432e-1 4.503345564621e-1 7.583733692817e-1 4.436748584404e-1 5.013260932964e-1 1.759311336719e-1 5.030767919239e-1 4.789396974604e-2 3.345467552118e-2 2.678246391291e-3 3.306141047293e-2 4.654777609708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019887879699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004035899984e-1 5.062518848645e-1 4.537922728191e-1 7.565253198951e-1 4.831259133930e-1 4.988390764705e-1 1.859741353445e-1 4.736108489648e-1 4.698769432324e-2 3.305708453882e-2 6.365633025916e-3 2.809080599128e-2 4.686362006983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994571850771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967676170257e-1 5.839678840746e-1 3.911139794902e-1 5.888170625012e-1 4.096189107311e-1 5.369681241323e-1 2.930421134814e-1 5.101092380075e-1 4.945846437023e-2 6.313321220757e-2 5.920249639895e-2 5.684379499823e-2 5.552895335179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997167853391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756858142935e-1 5.200569342702e-1 4.503264806556e-1 7.578245897365e-1 4.439065395717e-1 4.982170781053e-1 1.794672356800e-1 5.053576307591e-1 4.760575254394e-2 3.402247924999e-2 2.406531753787e-3 3.511910498748e-2 4.717168178373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008840075702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891326771651e-1 5.135718823555e-1 4.759025640604e-1 7.548355606031e-1 4.435115495967e-1 4.657890890404e-1 1.842126538465e-1 5.203724317792e-1 4.568913657371e-2 2.515626974910e-2 6.317403395902e-3 3.546775858454e-2 4.888109895202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972280938988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942106378969e-1 5.870054223230e-1 4.016084590140e-1 5.733635988768e-1 3.855067839645e-1 5.421409000756e-1 2.846635919755e-1 5.270336016223e-1 4.993710161706e-2 5.551775988989e-2 6.328943215522e-2 5.706080016381e-2 5.094284941303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036235954393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.174344108874e-1 4.967465115272e-1 4.727671764318e-1 7.685562508931e-1 4.708162187191e-1 4.709756073035e-1 1.830296159806e-1 4.956736552239e-1 4.620759217516e-2 2.679402213388e-2 9.372579068701e-3 2.952407180986e-2 4.833824223873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022182192742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921330185859e-1 5.107959650558e-1 4.477319016429e-1 7.681051415421e-1 4.704765864194e-1 5.012932679171e-1 1.766993991781e-1 4.889697082361e-1 4.727541532249e-2 3.665759141138e-2 5.081103285721e-3 2.888777134480e-2 4.807532279975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006251752649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817524627646e-1 5.146638591167e-1 4.437743874067e-1 7.724400271498e-1 4.522003387677e-1 5.008362013073e-1 1.732291042306e-1 5.011322974233e-1 4.657178946995e-2 3.433888440573e-2 1.666786544632e-3 3.580332044741e-2 4.784229361471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000112605647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794937900390e-1 5.164614150004e-1 4.476277546721e-1 7.525910215256e-1 4.536978502513e-1 4.986156926748e-1 1.839312850221e-1 4.997809244043e-1 4.667629711319e-2 3.506154836650e-2 3.304382553354e-3 3.553910235263e-2 4.733154167142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992791439189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783926537597e-1 5.194560152832e-1 4.473349693697e-1 7.514292596672e-1 4.426455281927e-1 5.076777527447e-1 1.785722215617e-1 5.014300093595e-1 4.908119612521e-2 3.370334240861e-2 2.490778778812e-3 3.431107347215e-2 4.626663846561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982991152668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900015813026e-1 5.861253724265e-1 3.859075209856e-1 5.929073621879e-1 3.900950283879e-1 5.468898297039e-1 2.877583661248e-1 5.223104572470e-1 5.061587698175e-2 6.078692723335e-2 5.804443798817e-2 5.673169001059e-2 5.481670208777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983787457979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918634725011e-1 5.869841434188e-1 3.908158614566e-1 5.758796108392e-1 3.923614824879e-1 5.470132730842e-1 2.930852151690e-1 5.231776560635e-1 5.018590211817e-2 5.970968710034e-2 6.550284141859e-2 5.535726497560e-2 5.185104734588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014809955060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927819311520e-1 5.112055601551e-1 4.741271967486e-1 7.619057017891e-1 4.461873687345e-1 4.687154071710e-1 1.811015156050e-1 5.179115531854e-1 4.627712374036e-2 2.516923843257e-2 5.560647278548e-3 3.518596021329e-2 4.868075085437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996465538399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788652947648e-1 5.179921504063e-1 4.473235254148e-1 7.545248393286e-1 4.472580626478e-1 5.044544092440e-1 1.783719103784e-1 5.036091921632e-1 4.782007272684e-2 3.317908225788e-2 2.505662605704e-3 3.387465572229e-2 4.668668073806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997487413742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788374230977e-1 5.184173962806e-1 4.419735399390e-1 7.577518897394e-1 4.438902301122e-1 5.076761884383e-1 1.760071527882e-1 5.092216169396e-1 4.714843034381e-2 3.294852881560e-2 1.925197011829e-3 3.348853670824e-2 4.820128352783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011928687257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917774275125e-1 5.106307659287e-1 4.426824783779e-1 7.560126556911e-1 4.709849128093e-1 5.116918396307e-1 1.832316488022e-1 4.836237897748e-1 4.784977600759e-2 3.325616008797e-2 5.197771020070e-3 2.799593798195e-2 4.699352363243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994636697645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796181406797e-1 5.183170181446e-1 4.501389417651e-1 7.544446747978e-1 4.401091830617e-1 5.065527935954e-1 1.763473478776e-1 5.048246826801e-1 4.836807223661e-2 3.349777802138e-2 2.640291474876e-3 3.328389370424e-2 4.649387960564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994160337823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817984621206e-1 5.175502841626e-1 4.415411112636e-1 7.508977202816e-1 4.534751769776e-1 5.033488661384e-1 1.793751609569e-1 5.026496247836e-1 4.569139967918e-2 3.309710813560e-2 3.456112688404e-3 3.267190761017e-2 4.860740302463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976514171965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933817100222e-1 5.862149054593e-1 4.286111327690e-1 5.532383731292e-1 3.891926060980e-1 4.959490326499e-1 2.960519412924e-1 5.571440045972e-1 5.070047277388e-2 4.498374504449e-2 7.066346683531e-2 6.374624772568e-2 4.663653356856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017182581677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935994356345e-1 5.108531168123e-1 4.640917902578e-1 7.536068658985e-1 4.652682410810e-1 4.989255909174e-1 1.862311870149e-1 4.828401501204e-1 4.758845442661e-2 3.215600869891e-2 7.125965856663e-3 2.822124376502e-2 4.667453119291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997967430700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757107627584e-1 5.199423582403e-1 4.452783038558e-1 7.590141459762e-1 4.433191321487e-1 5.063607700524e-1 1.756704495051e-1 5.083221661332e-1 4.768797264292e-2 3.458202357297e-2 1.776646238739e-3 3.269662417770e-2 4.760607539804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001760112463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809791223857e-1 5.157884474341e-1 4.514172099542e-1 7.637490485925e-1 4.430856246212e-1 5.024566687198e-1 1.768612490835e-1 5.028847076141e-1 4.803940408873e-2 3.490925730132e-2 2.492973885322e-3 3.287813631058e-2 4.621826247253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995665166577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776432556006e-1 5.182903473897e-1 4.398097209011e-1 7.533200771971e-1 4.513951142182e-1 5.095852654932e-1 1.805570904165e-1 4.992132120845e-1 4.753480333621e-2 3.568256715326e-2 3.025263253831e-3 3.262464753997e-2 4.698380199233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019104355177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960351856023e-1 5.070602842767e-1 4.640990618681e-1 7.678317534775e-1 4.495470864085e-1 5.035065489315e-1 1.790262142413e-1 4.885282011558e-1 4.965967500882e-2 3.347554111426e-2 5.644939288861e-3 2.914120853771e-2 4.554865526552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002316359087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826462878630e-1 5.161480888449e-1 4.530428724348e-1 7.624824753002e-1 4.400553117946e-1 5.067212815066e-1 1.725069955534e-1 5.027446110214e-1 4.939432399645e-2 3.661657230678e-2 1.733752046278e-3 3.280763093622e-2 4.541615548177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997149723555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765398030162e-1 5.192703112843e-1 4.452752924480e-1 7.587589193032e-1 4.460735014714e-1 5.032989514579e-1 1.750388906436e-1 5.076015768566e-1 4.705640240252e-2 3.568761717082e-2 2.047097546572e-3 3.278309262373e-2 4.771826733027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015226328657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913909529032e-1 5.110626126131e-1 4.455092472327e-1 7.556882378068e-1 4.766666499887e-1 5.091791167013e-1 1.840150934965e-1 4.797529310267e-1 4.774257871864e-2 3.376237255310e-2 5.966414813041e-3 2.735295031532e-2 4.713717048832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998873641778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790325772267e-1 5.180366872010e-1 4.421375186354e-1 7.599825599282e-1 4.465352392387e-1 5.060095257998e-1 1.756751080294e-1 5.072464532870e-1 4.677115661694e-2 3.362831746270e-2 1.910376215058e-3 3.363289683573e-2 4.827522530166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998338234337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809691609576e-1 5.165663857063e-1 4.422511376046e-1 7.621326090070e-1 4.493963452985e-1 5.057555289783e-1 1.731504379701e-1 5.051434660278e-1 4.697141322740e-2 3.340041879725e-2 1.912672111891e-3 3.314430176509e-2 4.754435688526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998745203187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803407086408e-1 5.171946223742e-1 4.456492949438e-1 7.575496470670e-1 4.415009091018e-1 5.050744590761e-1 1.776232362708e-1 5.098702256358e-1 4.771821501999e-2 3.216662539668e-2 2.311336328915e-3 3.445994712403e-2 4.728597620751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989014224313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910763018281e-1 5.858682542707e-1 4.004200088457e-1 5.918811060284e-1 3.841366933768e-1 5.378696005165e-1 2.915219738940e-1 5.228311836500e-1 5.144761872826e-2 5.894410339373e-2 5.797299335183e-2 6.084189014081e-2 5.420249628862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974577364444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923579950239e-1 5.872527650802e-1 3.796208793666e-1 5.761694009815e-1 4.023205442979e-1 5.522155605041e-1 2.855824478532e-1 5.225385400425e-1 4.818589540603e-2 6.093745830719e-2 6.452643696485e-2 5.030662243957e-2 5.256281817670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015661190726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922670521758e-1 5.097944170255e-1 4.637451138510e-1 7.678188261272e-1 4.483237861795e-1 4.790066749778e-1 1.768613633811e-1 5.168278479032e-1 4.649209920826e-2 2.644590425932e-2 4.285105391211e-3 3.443500897818e-2 4.935799126749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995865558303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762447462396e-1 5.194420457430e-1 4.506740811355e-1 7.534463819023e-1 4.446503094060e-1 4.993983189850e-1 1.788600443469e-1 5.067431546006e-1 4.741751562538e-2 3.488539677726e-2 2.600436911577e-3 3.448904622352e-2 4.701408040688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022538586112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001293433073e-1 5.061081925460e-1 4.609680026151e-1 7.643914411478e-1 4.559775295142e-1 4.816068161472e-1 1.766586144098e-1 5.126484196552e-1 4.639092019864e-2 2.695654821844e-2 3.639431054574e-3 3.699859657576e-2 5.006473072212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016334997376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976046725589e-1 5.078874930831e-1 4.425867838897e-1 7.650781026156e-1 4.688720472805e-1 5.103945176518e-1 1.764664597886e-1 4.851870520353e-1 4.860982970722e-2 3.334766643169e-2 3.695802966064e-3 2.942483860454e-2 4.717973076268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997470130279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791123693672e-1 5.175741182988e-1 4.479535221592e-1 7.616528549422e-1 4.397234266751e-1 5.063626545082e-1 1.760159234251e-1 5.050645861486e-1 4.853440081751e-2 3.425991056643e-2 2.199940749963e-3 3.283343129490e-2 4.618299132584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998387563840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791690680731e-1 5.177449726678e-1 4.404098619964e-1 7.628081540044e-1 4.493788932615e-1 5.052303594810e-1 1.725802354188e-1 5.072157530971e-1 4.680449517484e-2 3.465211572544e-2 1.716146342361e-3 3.257132876254e-2 4.810617983492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984716422235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864084811952e-1 5.864765164649e-1 4.040952577944e-1 5.896836839428e-1 3.841567416485e-1 5.329287099535e-1 2.969093929631e-1 5.198798026526e-1 5.180108191970e-2 5.910391405937e-2 5.841342353416e-2 6.060764352707e-2 5.425177257993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013735808728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968873675077e-1 5.075248449547e-1 4.507674771247e-1 7.558776555455e-1 4.674814053403e-1 5.024887763879e-1 1.836736279960e-1 4.865039000181e-1 4.739530641007e-2 3.276963292280e-2 5.179388947918e-3 2.965056234784e-2 4.753586322499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992464537550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770039023355e-1 5.197274421680e-1 4.421458079554e-1 7.530552402958e-1 4.450021784851e-1 5.081351708750e-1 1.786330766595e-1 5.055014873605e-1 4.793041275848e-2 3.315183639082e-2 2.632630039232e-3 3.271024185329e-2 4.683511037306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992780802111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767347770290e-1 5.187622248795e-1 4.500970771049e-1 7.540884295626e-1 4.363490432519e-1 5.015601029602e-1 1.799001468192e-1 5.121126928171e-1 4.782279568825e-2 3.232380376103e-2 2.679441038118e-3 3.344374406814e-2 4.690652313080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017164412218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967062544815e-1 5.080634365805e-1 4.452871938141e-1 7.512624845080e-1 4.822582990118e-1 5.082922908866e-1 1.895373681549e-1 4.743320756233e-1 4.724475079511e-2 3.374077303323e-2 7.178251111450e-3 2.643841805641e-2 4.682281616066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976927088988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901972936696e-1 5.862266596783e-1 3.844812917676e-1 5.664131449446e-1 4.121205734938e-1 5.466940276788e-1 2.982683427648e-1 5.134175910566e-1 4.797473716065e-2 6.159039587176e-2 6.729002977547e-2 5.073863988670e-2 5.151436123969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015513131502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938974408904e-1 5.098796397489e-1 4.654317576118e-1 7.609673996211e-1 4.460514419258e-1 4.795415873989e-1 1.785677768882e-1 5.191127975748e-1 4.658353118437e-2 2.626493394679e-2 4.764335737969e-3 3.553661836574e-2 4.891387060691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997378401629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795013963626e-1 5.182549637879e-1 4.434615548916e-1 7.558023705003e-1 4.430850450193e-1 5.067991351862e-1 1.792055185424e-1 5.049937671060e-1 4.814440532507e-2 3.335918641847e-2 2.744250763025e-3 3.493926217958e-2 4.708754554644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994404913780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785119104335e-1 5.186073740605e-1 4.450966046880e-1 7.600217170003e-1 4.460436431594e-1 5.069850143404e-1 1.727469795371e-1 5.050244865072e-1 4.751046698517e-2 3.222222034911e-2 1.818650579364e-3 3.265346208899e-2 4.716238405089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999266810193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807416718013e-1 5.170296261635e-1 4.485571179740e-1 7.583393333428e-1 4.467591171767e-1 5.006153017610e-1 1.782496316183e-1 5.052988254076e-1 4.672615147655e-2 3.267767860511e-2 2.767589434006e-3 3.362016422696e-2 4.788460120521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999564417327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813998791736e-1 5.162021585807e-1 4.538158553669e-1 7.549108746154e-1 4.435242487401e-1 4.961928059834e-1 1.803217185238e-1 5.076363884085e-1 4.730956642554e-2 3.257412004590e-2 3.503562632872e-3 3.506353306433e-2 4.710970576631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018220286211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971878433082e-1 5.071467448453e-1 4.838152714249e-1 7.510156475730e-1 4.480744133665e-1 4.614391252309e-1 1.898374666965e-1 5.181091073674e-1 4.521695493099e-2 2.484435225858e-2 7.059911180713e-3 3.620023218220e-2 4.827321584612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993531642498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795960400859e-1 5.183544758922e-1 4.403758478425e-1 7.501435243442e-1 4.475795397302e-1 5.045669514819e-1 1.796673585463e-1 5.081280928302e-1 4.608195514840e-2 3.276534471508e-2 2.861566827607e-3 3.437890833591e-2 4.903203671803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994738565366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794387392806e-1 5.181110415836e-1 4.468008052605e-1 7.587720042493e-1 4.409831740784e-1 5.065228850621e-1 1.731720064547e-1 5.087836521003e-1 4.788483216850e-2 3.233957890626e-2 1.984827703781e-3 3.298843951769e-2 4.695657900048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998177515945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812419090753e-1 5.162925685676e-1 4.526910181180e-1 7.588932189735e-1 4.456820644433e-1 5.001176813218e-1 1.770542190949e-1 5.026352315293e-1 4.779758128055e-2 3.213664742957e-2 2.891432383649e-3 3.436847141863e-2 4.637547230877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997546870651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807609363092e-1 5.171180781126e-1 4.447812017383e-1 7.579112635612e-1 4.448407577486e-1 5.047550330902e-1 1.768465006111e-1 5.079420343359e-1 4.720408327913e-2 3.195508918283e-2 2.857563047050e-3 3.321225532200e-2 4.736207431252e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998235079614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215055507667e0 4.006454344357e-1 1.176154099908e0 1.137442523125e0 1.875856237072e0 1.410444090693e-1 7.523284876432e-2 -7.080291122656e-2 5.195665487637e-3 1.678432365152e-2 1.251633159879e-2 9.572095937167e-3 3.538514124135e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991236477659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212139210440e0 4.018807499230e-1 1.692145724374e0 1.130624447247e0 1.356298611450e0 -1.362876835644e-2 7.479138121750e-2 8.960375360882e-2 3.979648231066e-3 1.127185708957e-2 1.255465174247e-2 1.478978832419e-2 4.785422367613e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982450386954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199853347153e0 4.093645398901e-1 1.698212857214e0 1.128645045228e0 1.339733860740e0 -1.234187932305e-2 7.538849471919e-2 9.600067110009e-2 3.864867060896e-3 1.136665935387e-2 1.281108955201e-2 1.501490798836e-2 4.535926276696e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989064591336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200578429901e0 4.085243180537e-1 1.160300832403e0 1.142015956982e0 1.868836105967e0 1.478189526744e-1 7.873929407168e-2 -6.613483128878e-2 5.237743802522e-3 1.727904655349e-2 1.255168102154e-2 9.817434057986e-3 3.499627135773e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995420996885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225199206325e0 3.951810076161e-1 1.692829860382e0 1.139388659182e0 1.349317541134e0 -1.455942886128e-2 7.396837971337e-2 8.719471181678e-2 3.968606725888e-3 1.107429270668e-2 1.250623356473e-2 1.465298544552e-2 4.698941134178e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987007097557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205678583361e0 4.052367317139e-1 1.695059827009e0 1.126232031885e0 1.345910528764e0 -1.175453329464e-2 7.704006111447e-2 9.564246549399e-2 4.179883990063e-3 1.124131202249e-2 1.287864107326e-2 1.484828408491e-2 4.813280339108e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996036152316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228761006918e0 3.936631523867e-1 1.171988915285e0 1.140302212102e0 1.869960931358e0 1.390053782230e-1 7.393015981023e-2 -6.840181568176e-2 4.970547616796e-3 1.648316027183e-2 1.257236412388e-2 9.125930465948e-3 3.674209435304e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993233767087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217784091090e0 4.010674939247e-1 1.658961791536e0 1.125294488920e0 1.394158806918e0 -5.110743005221e-3 7.627862279911e-2 7.686643980637e-2 3.735879305348e-3 1.149864512933e-2 1.241880413627e-2 1.548514648730e-2 4.794300038691e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951642521775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160087733620e0 4.311234508611e-1 1.125839191662e0 1.111633290864e0 1.840706612468e0 1.885224972239e-1 8.768698390167e-2 -4.551561149306e-2 5.351505417014e-3 1.743543841003e-2 1.502443045089e-2 9.567453789731e-3 4.179544599920e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983428868536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202288772444e0 4.090247398815e-1 1.664228192964e0 1.123147365955e0 1.370224081971e0 -3.255350113790e-3 8.113745692244e-2 8.780650604412e-2 3.984731600351e-3 1.157534412151e-2 1.260096581699e-2 1.571076792458e-2 4.955293004161e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981177740990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205252618824e0 4.074425359851e-1 1.680243243526e0 1.117414411905e0 1.369337172998e0 -7.787084204508e-3 7.667084970573e-2 8.531613453007e-2 3.714268017140e-3 1.143242607214e-2 1.254487765157e-2 1.516697785391e-2 4.429308126073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979420376544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195807541172e0 4.115920261008e-1 1.703957105447e0 1.115870329424e0 1.333131182001e0 -1.083355781267e-2 7.849736011489e-2 1.028356849170e-1 4.103750883294e-3 1.128910353953e-2 1.324438202374e-2 1.508412899937e-2 4.841339733277e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969730111515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186882069989e0 4.175221074572e-1 1.678731454591e0 1.114825598638e0 1.343045684165e0 -4.168412984431e-3 8.031585038267e-2 1.038272407852e-1 4.081314275875e-3 1.157211054051e-2 1.316180932103e-2 1.522115927481e-2 4.712125079012e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970049817403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184170798325e0 4.183490529155e-1 1.682124589213e0 1.110753678629e0 1.343377979756e0 -3.209480932279e-3 8.028919412179e-2 1.053251504294e-1 4.079986328533e-3 1.142315915682e-2 1.352598003925e-2 1.506015689023e-2 4.779572530249e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006098893504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.241587280046e0 3.864546415167e-1 1.696360282019e0 1.148839022218e0 1.359820019607e0 -1.940351270016e-2 6.897989123632e-2 7.748366085826e-2 3.884799302785e-3 1.091715590675e-2 1.205889544263e-2 1.437950090478e-2 4.737257145471e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982156134408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206418424176e0 4.055310585197e-1 1.162334711178e0 1.127222482559e0 1.855476178970e0 1.555696574693e-1 7.879239632780e-2 -5.779061242017e-2 5.254521831593e-3 1.674180415639e-2 1.337845662533e-2 9.208297359264e-3 4.018757656616e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985145289488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209106814583e0 4.040269558437e-1 1.170891089733e0 1.130070946995e0 1.856187393235e0 1.527952255560e-1 7.570053400834e-2 -6.176289544907e-2 5.223697676052e-3 1.647776250141e-2 1.324791984251e-2 9.238715806718e-3 3.941129156503e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966561621647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178192888443e0 4.212649998710e-1 1.671044541891e0 1.121536389549e0 1.335927511965e0 1.313175837498e-3 8.100006780572e-2 1.070361042720e-1 4.212645425443e-3 1.160280444180e-2 1.351371537970e-2 1.509961044049e-2 4.817166325204e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.693039641660e-2" y3="-1.793098345643e-2" z3="4.392599741055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187095422456e0" y3="6.873935455879e-1" z3="-6.039654562586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153452975277e0" y3="2.129878369198e0" z3="-3.185614409120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.550910488305e-2" y3="2.881821508898e0" z3="6.225995635855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521036147373e0" y3="-6.372704536157e-3" z3="8.286971930542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276539509915e0" y3="6.821277276452e-1" z3="-2.091454855925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283813621630e0" y3="2.189778221172e0" z3="-1.320278630193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518367861246e0" y3="2.866730285959e0" z3="2.009000864184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957541230906e0" y3="1.740618807016e-2" z3="4.720175416565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714705865836e0" y3="7.213245490616e-1" z3="2.707028875716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691754717372e0" y3="2.142043385401e0" z3="5.661789496827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909323306853e0" y3="2.890247824070e0" z3="-1.646233324300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381266377414e0" y3="-1.254121187016e-2" z3="-3.451410189513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185310774303e0" y3="6.934372186222e-1" z3="-1.055743583028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208993174655e0" y3="2.146174813991e0" z3="-3.343959998497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405153526238e0" y3="2.879354346145e0" z3="3.435059470166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880860331009e0" y3="-1.617457444647e-2" z3="1.130376619842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650502780413e0" y3="6.878033685517e-1" z3="-2.206055360495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661237048626e0" y3="2.189778304630e0" z3="-9.356853126134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863638869081e0" y3="2.859369653205e0" z3="3.549669920050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229942372397e1" y3="-9.646030019485e-3" z3="1.948271299147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106420980468e1" y3="7.041161020868e-1" z3="2.107609207355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106245248175e1" y3="2.142578171948e0" z3="3.411048190858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227446789795e1" y3="2.861552248594e0" z3="3.843786349533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471871581231e1" y3="1.265263847486e-2" z3="-3.667996069431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351362664200e1" y3="6.933450556618e-1" z3="8.801042392443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347523003905e1" y3="2.153204853460e0" z3="-5.886075518093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474843016417e1" y3="2.900328624521e0" z3="-9.746970262314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724637826274e1" y3="-2.738951447346e-2" z3="-3.003821310810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594410699946e1" y3="7.379057707409e-1" z3="-3.679700880793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599735147080e1" y3="2.162859984312e0" z3="-9.101478131967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719692513994e1" y3="2.830615425332e0" z3="-2.509281246547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969627319144e1" y3="1.855633053579e-2" z3="3.846546272814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846835219133e1" y3="7.338168249230e-1" z3="-8.781190383040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842717046504e1" y3="2.111251024548e0" z3="-1.019898887768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965937632281e1" y3="2.868337405602e0" z3="-2.620994480335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.525791278873e-2" y3="4.239054181379e0" z3="3.074914441878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232125101864e0" y3="4.951609513185e0" z3="3.307985278963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231797398046e0" y3="6.379629032351e0" z3="4.733685611734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.033612857496e-3" y3="7.089472400428e0" z3="4.865651058323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495996393780e0" y3="4.273583124822e0" z3="3.806949088180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254655882932e0" y3="4.976003290688e0" z3="4.271422421619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239057289765e0" y3="6.374297648134e0" z3="4.668054732712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471234222592e0" y3="7.108423707263e0" z3="3.586024302190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937590144336e0" y3="4.289189045434e0" z3="2.279001489821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719210032072e0" y3="4.980054691011e0" z3="3.939856156330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728020338187e0" y3="6.401720252509e0" z3="3.223862407561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924278392551e0" y3="7.072028545933e0" z3="7.657799444803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387412891872e0" y3="4.244846598261e0" z3="2.543329051369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150436251850e0" y3="4.967405105839e0" z3="2.483178903107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164098654282e0" y3="6.389398342151e0" z3="1.684348382293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389295131697e0" y3="7.055931576284e0" z3="6.684441252439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842578237847e0" y3="4.261921680076e0" z3="5.233038970700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613602604935e0" y3="4.961484045600e0" z3="4.210531418357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609850071427e0" y3="6.367782813235e0" z3="2.824492196001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851255968639e0" y3="7.053744879745e0" z3="2.311087074020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229494760906e1" y3="4.256845554653e0" z3="5.305904471712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107084279345e1" y3="4.974190329742e0" z3="6.002982215950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105640060271e1" y3="6.394337188374e0" z3="4.571862238703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230487247014e1" y3="7.118018715326e0" z3="3.778530103267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475631375295e1" y3="4.302862110021e0" z3="2.859581614420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354347469898e1" y3="4.983952309744e0" z3="4.678842432734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354099594755e1" y3="6.396997342786e0" z3="4.734469885145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476973844354e1" y3="7.097028355376e0" z3="3.490500364102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721986673400e1" y3="4.264007662221e0" z3="8.641216042059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598602637166e1" y3="4.984988334794e0" z3="2.104973866061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597486270101e1" y3="6.386211128073e0" z3="2.276963487003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718404814095e1" y3="7.122112797342e0" z3="-9.133378224354e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896683701e1" y3="4.266812566639e0" z3="1.387039361247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843817146278e1" y3="4.933275475336e0" z3="1.484788631295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848251512182e1" y3="6.376137657286e0" z3="-3.598551478258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968573589103e1" y3="7.102208462554e0" z3="3.272479633757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.294568625013e-2" y3="8.487358942306e0" z3="3.400016721697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230258166972e0" y3="9.219557300152e0" z3="3.243944798643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229247129146e0" y3="1.065376002950e1" z3="2.333889645906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.149785509125e-2" y3="1.137890550486e1" z3="7.758797034637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446428002214e0" y3="8.474364322894e0" z3="1.886447174774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198461232150e0" y3="9.169085621238e0" z3="-1.634425057412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221502312408e0" y3="1.064726980359e1" z3="-1.788206776554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489641972229e0" y3="1.136205673182e1" z3="5.354424407769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894785779895e0" y3="8.469396554215e0" z3="-3.486484467995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630103763444e0" y3="9.216475902660e0" z3="-2.186756445888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686845950744e0" y3="1.065779306517e1" z3="3.972411634836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913362805095e0" y3="1.133835906341e1" z3="1.894186398497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412084282168e0" y3="8.483471260499e0" z3="-2.417137308013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152724622988e0" y3="9.245918062196e0" z3="-3.674767835636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150204318846e0" y3="1.064779949124e1" z3="6.274295550526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360659564760e0" y3="1.131337425424e1" z3="2.409144337068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835565299947e0" y3="8.460272158955e0" z3="-1.700962148380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618846442121e0" y3="9.223822053130e0" z3="4.929571295152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612714522461e0" y3="1.059214010136e1" z3="1.707295509153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857131167620e0" y3="1.131151737727e1" z3="2.056262697410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232205425351e1" y3="8.454980171602e0" z3="3.171417114583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110970291259e1" y3="9.201968415732e0" z3="-2.869956840975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108199738084e1" y3="1.064439521896e1" z3="7.154906854500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228208273911e1" y3="1.134660245221e1" z3="8.520251655929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479240977071e1" y3="8.496277937096e0" z3="9.889936171409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355569381623e1" y3="9.132604957977e0" z3="-2.454633263394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353469816092e1" y3="1.069310904007e1" z3="-2.576223988363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477264532718e1" y3="1.137714670230e1" z3="2.498719031723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721212066049e1" y3="8.554373852911e0" z3="1.522089978945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598225998385e1" y3="9.235439852167e0" z3="7.752881142968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598654667418e1" y3="1.066338932687e1" z3="2.959660379481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722281927336e1" y3="1.133790163090e1" z3="1.139130386695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965971205736e1" y3="8.508497727824e0" z3="3.304315112969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842406681867e1" y3="9.226178705049e0" z3="2.566883828612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842996862613e1" y3="1.065121608684e1" z3="2.571026072809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967145269770e1" y3="1.136244994723e1" z3="2.634612217574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.684743886134e-3" y3="1.275629387092e1" z3="5.958924045812e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205305767505e0" y3="1.349933095050e1" z3="1.327663237769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226285461218e0" y3="1.490316473035e1" z3="2.991350520787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.478661767607e-2" y3="1.563377239730e1" z3="-3.472767231248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492636016275e0" y3="1.275441910092e1" z3="1.149696140302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259918583426e0" y3="1.344382599018e1" z3="-2.575476405673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282760539696e0" y3="1.491819075437e1" z3="-3.547596104338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493989223594e0" y3="1.562744097645e1" z3="6.611031190615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910833905765e0" y3="1.275251213059e1" z3="3.466316075961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687806675672e0" y3="1.346786620203e1" z3="2.586958793431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683096065249e0" y3="1.490458917855e1" z3="2.494183229975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913992028860e0" y3="1.560350049355e1" z3="3.326664719020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373001720797e0" y3="1.273843861540e1" z3="3.855415096555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147214928824e0" y3="1.345641927935e1" z3="4.053811624332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152030246412e0" y3="1.487585857457e1" z3="3.577546902435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378350015225e0" y3="1.554955570946e1" z3="2.209174519446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849007061234e0" y3="1.272357754121e1" z3="2.876835270544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600441323982e0" y3="1.344390056287e1" z3="3.289786936959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582717656628e0" y3="1.484606884136e1" z3="2.036232666432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806092783309e0" y3="1.556927444221e1" z3="-1.795253530193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229370155214e1" y3="1.273885445929e1" z3="2.968830397895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106610309847e1" y3="1.341807732343e1" z3="2.607361505426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108999337889e1" y3="1.482843083704e1" z3="-1.053807894951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233349205876e1" y3="1.556344101021e1" z3="2.671662105559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472756966844e1" y3="1.277497128537e1" z3="1.955173192708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352582172840e1" y3="1.346537914741e1" z3="2.902085689861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351914632445e1" y3="1.490031712443e1" z3="2.275623603136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477025633210e1" y3="1.562801510229e1" z3="2.950782997560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724723954404e1" y3="1.277670850457e1" z3="-8.849885406035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595771072976e1" y3="1.352494665047e1" z3="-3.047213594356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599356005799e1" y3="1.494145249411e1" z3="3.050897527328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721911440484e1" y3="1.562189095479e1" z3="3.513603729868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968047687931e1" y3="1.278748860335e1" z3="2.458957432438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847380444565e1" y3="1.350607188861e1" z3="2.056897138469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846167603546e1" y3="1.490137496635e1" z3="2.762624456601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968901475354e1" y3="1.561396209261e1" z3="2.152020885741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.314045266855e-3" y3="1.709834167135e1" z3="-1.456325712490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229423942021e0" y3="1.776446457836e1" z3="2.476885086202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214330610409e0" y3="1.917362281887e1" z3="2.968925131980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.413414693202e-2" y3="1.986972549256e1" z3="2.199805409431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476303845181e0" y3="1.702899179858e1" z3="1.943976983415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269915569383e0" y3="1.776944431790e1" z3="1.218002248886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267549566564e0" y3="1.915161595040e1" z3="2.229339182656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509465044450e0" y3="1.986392148232e1" z3="2.369090680367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907491531316e0" y3="1.700475391206e1" z3="2.920350029434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707478485120e0" y3="1.772964948314e1" z3="3.229522786433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724024988612e0" y3="1.915651801817e1" z3="2.766885328422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951734008386e0" y3="1.987684107529e1" z3="1.926831364341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398251097618e0" y3="1.697574898896e1" z3="-1.235875339192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124639184633e0" y3="1.773071595862e1" z3="-3.561718389663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168579164162e0" y3="1.917463909372e1" z3="1.531828173293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387386974667e0" y3="1.985215215476e1" z3="1.017596461688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848950025723e0" y3="1.702944514841e1" z3="-3.860535453657e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640938304945e0" y3="1.773087013410e1" z3="5.212763689892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632818904547e0" y3="1.912842228675e1" z3="9.529302907197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861649785709e0" y3="1.983314064259e1" z3="1.316623592071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230184844107e1" y3="1.698268562472e1" z3="-2.967079044794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105966686373e1" y3="1.771761698714e1" z3="-5.079080225324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108130169811e1" y3="1.911904751035e1" z3="7.670511039054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231210726979e1" y3="1.984740208236e1" z3="1.003876449790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478965342085e1" y3="1.702458600334e1" z3="2.158666197516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358774709993e1" y3="1.773768565107e1" z3="-1.972604427470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354312854448e1" y3="1.917697481675e1" z3="3.595098151987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475410662094e1" y3="1.987557056215e1" z3="4.234668454755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722291553945e1" y3="1.703886987968e1" z3="4.049191991803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599652903472e1" y3="1.774395900586e1" z3="3.119109860628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600050920736e1" y3="1.916076923998e1" z3="1.323023858098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721369240896e1" y3="1.983755598463e1" z3="8.882363729497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968543783288e1" y3="1.704883990058e1" z3="2.987326104967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845208084741e1" y3="1.775322024658e1" z3="3.869014647442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844399368192e1" y3="1.916331454311e1" z3="2.788594674477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967364461480e1" y3="1.988151734809e1" z3="2.294672683739e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131144857194e-1" y3="1.650774833474e1" z3="-1.496453997179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674716185142e0" y3="1.730630477145e1" z3="-1.337036733974e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304538261641e1" y3="1.734438039743e1" z3="-1.493930748001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392647963437e0" y3="1.410852860434e1" z3="-1.557284795886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042477302333e1" y3="1.509412765004e1" z3="-1.405410109228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658065753382e1" y3="1.321533151066e1" z3="-1.311782780131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.171873544232e0" y3="9.809882938494e0" z3="-1.362220694800e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.886322131389e0" y3="8.894779807798e0" z3="-1.566496684791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353510445747e1" y3="9.911026015671e0" z3="-1.462820697609e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113743807667e0" y3="8.773102034219e0" z3="-1.533239810831e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042814785528e1" y3="8.748995481685e0" z3="-1.488776832151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788645641562e1" y3="6.754471713700e0" z3="-1.313333531509e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.785557646462e0" y3="2.596239799377e0" z3="-1.534627817022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491426879749e0" y3="2.633685682294e0" z3="-1.484358921631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398122910148e1" y3="2.645213177418e0" z3="-1.341089026226e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304797335460e0" y3="1.479197342836e0" z3="-1.417221905222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.765430165971e0" y3="1.513277840741e0" z3="-1.404282395760e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660021080431e1" y3="2.734373130073e-1" z3="-1.569199680346e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0169,-.0179,.0439;-1.1871,.6874,-.0604;-1.1535,2.1299,-.3186;.0355,2.8818,.0623;2.521,-.0064,.0829;1.2765,.6821,-.2091;1.2838,2.1898,-.132;2.5184,2.8667,.2009;4.9575,.0174,.0472;3.7147,.7213,.0271;3.6918,2.142,.0566;4.9093,2.8902,-.1646;7.3813,-.0125,-.0345;6.1853,.6934,-.1056;6.209,2.1462,-.3344;7.4052,2.8794,.0344;9.8809,-.0162,.113;8.6505,.6878,-.2206;8.6612,2.1898,-.0936;9.8636,2.8594,.355;12.2994,-.0096,.1948;11.0642,.7041,.2108;11.0625,2.1426,.3411;12.2745,2.8616,.3844;14.7187,.0127,-.0367;13.5136,.6933,.088;13.4752,2.1532,-.0589;14.7484,2.9003,-.0975;17.2464,-.0274,-.3004;15.9441,.7379,-.368;15.9974,2.1629,-.091;17.1969,2.8306,-.0251;19.6963,.0186,.0385;18.4684,.7338,-.0878;18.4272,2.1113,-.102;19.6594,2.8683,-.2621;.0153,4.2391,.3075;-1.2321,4.9516,.3308;-1.2318,6.3796,.4734;-.005,7.0895,.4866;2.496,4.2736,.3807;1.2547,4.976,.4271;1.2391,6.3743,.4668;2.4712,7.1084,.3586;4.9376,4.2892,.2279;3.7192,4.9801,.394;3.728,6.4017,.3224;4.9243,7.072,.0766;7.3874,4.2448,.2543;6.1504,4.9674,.2483;6.1641,6.3894,.1684;7.3893,7.0559,.0668;9.8426,4.2619,.5233;8.6136,4.9615,.4211;8.6099,6.3678,.2824;9.8513,7.0537,.2311;12.2949,4.2568,.5306;11.0708,4.9742,.6003;11.0564,6.3943,.4572;12.3049,7.118,.3779;14.7563,4.3029,.286;13.5435,4.984,.4679;13.541,6.397,.4734;14.7697,7.097,.3491;17.2199,4.264,.0864;15.986,4.985,.2105;15.9749,6.3862,.2277;17.184,7.1221,-.0913;19.679,4.2668,.1387;18.4382,4.9333,.1485;18.4825,6.3761,-.036;19.6857,7.1022,.3272;-.0329,8.4874,.34;-1.2303,9.2196,.3244;-1.2292,10.6538,.2334;-.0215,11.3789,.0776;2.4464,8.4744,.1886;1.1985,9.1691,-.0163;1.2215,10.6473,-.1788;2.4896,11.3621,.0535;4.8948,8.4694,-.3486;3.6301,9.2165,-.2187;3.6868,10.6578,.0397;4.9134,11.3384,.1894;7.4121,8.4835,-.2417;6.1527,9.2459,-.3675;6.1502,10.6478,.0627;7.3607,11.3134,.2409;9.8356,8.4603,-.1701;8.6188,9.2238,.0493;8.6127,10.5921,.1707;9.8571,11.3115,.2056;12.3221,8.455,.0317;11.1097,9.202,-.287;11.082,10.6444,.0072;12.2821,11.3466,.0852;14.7924,8.4963,.0989;13.5557,9.1326,-.2455;13.5347,10.6931,-.2576;14.7726,11.3771,.025;17.2121,8.5544,.1522;15.9823,9.2354,.0775;15.9865,10.6634,.0296;17.2228,11.3379,.1139;19.6597,8.5085,.3304;18.4241,9.2262,.2567;18.43,10.6512,.2571;19.6715,11.3624,.2635;-.0057,12.7563,.006;-1.2053,13.4993,.1328;-1.2263,14.9032,.0299;-.0148,15.6338,-.3473;2.4926,12.7544,.115;1.2599,13.4438,-.2575;1.2828,14.9182,-.3548;2.494,15.6274,.0661;4.9108,12.7525,.3466;3.6878,13.4679,.2587;3.6831,14.9046,.2494;4.914,15.6035,.3327;7.373,12.7384,.3855;6.1472,13.4564,.4054;6.152,14.8759,.3578;7.3784,15.5496,.2209;9.849,12.7236,.2877;8.6004,13.4439,.329;8.5827,14.8461,.2036;9.8061,15.5693,-.1795;12.2937,12.7389,.2969;11.0661,13.4181,.2607;11.09,14.8284,-.1054;12.3335,15.5634,.0267;14.7276,12.775,.1955;13.5258,13.4654,.2902;13.5191,14.9003,.2276;14.7703,15.628,.2951;17.2472,12.7767,-.0885;15.9577,13.5249,-.0305;15.9936,14.9415,.3051;17.2191,15.6219,.3514;19.6805,12.7875,.2459;18.4738,13.5061,.2057;18.4617,14.9014,.2763;19.689,15.614,.2152;.0043,17.0983,-.1456;-1.2294,17.7645,.2477;-1.2143,19.1736,.2969;.0241,19.8697,.22;2.4763,17.029,.1944;1.2699,17.7694,.1218;1.2675,19.1516,.2229;2.5095,19.8639,.2369;4.9075,17.0048,.292;3.7075,17.7296,.323;3.724,19.1565,.2767;4.9517,19.8768,.1927;7.3983,16.9757,-.1236;6.1246,17.7307,-.0356;6.1686,19.1746,.1532;7.3874,19.8522,.1018;9.849,17.0294,-.0039;8.6409,17.7309,.0521;8.6328,19.1284,.0953;9.8616,19.8331,.1317;12.3018,16.9827,-.2967;11.0597,17.7176,-.0508;11.0813,19.119,.0767;12.3121,19.8474,.1004;14.7897,17.0246,.2159;13.5877,17.7377,-.1973;13.5431,19.177,.036;14.7541,19.8756,.0423;17.2229,17.0389,.4049;15.9965,17.744,.3119;16.0005,19.1608,.1323;17.2137,19.8376,.0888;19.6854,17.0488,.2987;18.4521,17.7532,.3869;18.444,19.1633,.2789;19.6736,19.8815,.2295;-.1131,16.5077,-1.4965;6.6747,17.3063,-1.337;13.0454,17.3444,-1.4939;1.3926,14.1085,-1.5573;10.4248,15.0941,-1.4054;16.5807,13.2153,-1.3118;1.1719,9.8099,-1.3622;6.8863,8.8948,-1.5665;13.5351,9.911,-1.4628;4.1137,8.7731,-1.5332;10.4281,8.749,-1.4888;17.8865,6.7545,-1.3133;-1.7856,2.5962,-1.5346;5.4914,2.6337,-1.4844;13.9812,2.6452,-1.3411;1.3048,1.4792,-1.4172;8.7654,1.5133,-1.4043;16.6002,.2734,-1.5692;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="129">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.693039641660e-2" y3="-1.793098345643e-2" z3="4.392599741055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187095422456e0" y3="6.873935455879e-1" z3="-6.039654562586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153452975277e0" y3="2.129878369198e0" z3="-3.185614409120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.550910488305e-2" y3="2.881821508898e0" z3="6.225995635855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521036147373e0" y3="-6.372704536157e-3" z3="8.286971930542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276539509915e0" y3="6.821277276452e-1" z3="-2.091454855925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283813621630e0" y3="2.189778221172e0" z3="-1.320278630193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518367861246e0" y3="2.866730285959e0" z3="2.009000864184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957541230906e0" y3="1.740618807016e-2" z3="4.720175416565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714705865836e0" y3="7.213245490616e-1" z3="2.707028875716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691754717372e0" y3="2.142043385401e0" z3="5.661789496827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909323306853e0" y3="2.890247824070e0" z3="-1.646233324300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381266377414e0" y3="-1.254121187016e-2" z3="-3.451410189513e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185310774303e0" y3="6.934372186222e-1" z3="-1.055743583028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208993174655e0" y3="2.146174813991e0" z3="-3.343959998497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405153526238e0" y3="2.879354346145e0" z3="3.435059470166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880860331009e0" y3="-1.617457444647e-2" z3="1.130376619842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650502780413e0" y3="6.878033685517e-1" z3="-2.206055360495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661237048626e0" y3="2.189778304630e0" z3="-9.356853126134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863638869081e0" y3="2.859369653205e0" z3="3.549669920050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229942372397e1" y3="-9.646030019485e-3" z3="1.948271299147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106420980468e1" y3="7.041161020868e-1" z3="2.107609207355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106245248175e1" y3="2.142578171948e0" z3="3.411048190858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227446789795e1" y3="2.861552248594e0" z3="3.843786349533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471871581231e1" y3="1.265263847486e-2" z3="-3.667996069431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351362664200e1" y3="6.933450556618e-1" z3="8.801042392443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347523003905e1" y3="2.153204853460e0" z3="-5.886075518093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474843016417e1" y3="2.900328624521e0" z3="-9.746970262314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724637826274e1" y3="-2.738951447346e-2" z3="-3.003821310810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594410699946e1" y3="7.379057707409e-1" z3="-3.679700880793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599735147080e1" y3="2.162859984312e0" z3="-9.101478131967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719692513994e1" y3="2.830615425332e0" z3="-2.509281246547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969627319144e1" y3="1.855633053579e-2" z3="3.846546272814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846835219133e1" y3="7.338168249230e-1" z3="-8.781190383040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842717046504e1" y3="2.111251024548e0" z3="-1.019898887768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965937632281e1" y3="2.868337405602e0" z3="-2.620994480335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.525791278873e-2" y3="4.239054181379e0" z3="3.074914441878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232125101864e0" y3="4.951609513185e0" z3="3.307985278963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231797398046e0" y3="6.379629032351e0" z3="4.733685611734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.033612857496e-3" y3="7.089472400428e0" z3="4.865651058323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495996393780e0" y3="4.273583124822e0" z3="3.806949088180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254655882932e0" y3="4.976003290688e0" z3="4.271422421619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239057289765e0" y3="6.374297648134e0" z3="4.668054732712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471234222592e0" y3="7.108423707263e0" z3="3.586024302190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937590144336e0" y3="4.289189045434e0" z3="2.279001489821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719210032072e0" y3="4.980054691011e0" z3="3.939856156330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728020338187e0" y3="6.401720252509e0" z3="3.223862407561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924278392551e0" y3="7.072028545933e0" z3="7.657799444803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387412891872e0" y3="4.244846598261e0" z3="2.543329051369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150436251850e0" y3="4.967405105839e0" z3="2.483178903107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164098654282e0" y3="6.389398342151e0" z3="1.684348382293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389295131697e0" y3="7.055931576284e0" z3="6.684441252439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842578237847e0" y3="4.261921680076e0" z3="5.233038970700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613602604935e0" y3="4.961484045600e0" z3="4.210531418357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609850071427e0" y3="6.367782813235e0" z3="2.824492196001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851255968639e0" y3="7.053744879745e0" z3="2.311087074020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229494760906e1" y3="4.256845554653e0" z3="5.305904471712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107084279345e1" y3="4.974190329742e0" z3="6.002982215950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105640060271e1" y3="6.394337188374e0" z3="4.571862238703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230487247014e1" y3="7.118018715326e0" z3="3.778530103267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475631375295e1" y3="4.302862110021e0" z3="2.859581614420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354347469898e1" y3="4.983952309744e0" z3="4.678842432734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354099594755e1" y3="6.396997342786e0" z3="4.734469885145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476973844354e1" y3="7.097028355376e0" z3="3.490500364102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721986673400e1" y3="4.264007662221e0" z3="8.641216042059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598602637166e1" y3="4.984988334794e0" z3="2.104973866061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597486270101e1" y3="6.386211128073e0" z3="2.276963487003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718404814095e1" y3="7.122112797342e0" z3="-9.133378224354e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896683701e1" y3="4.266812566639e0" z3="1.387039361247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843817146278e1" y3="4.933275475336e0" z3="1.484788631295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848251512182e1" y3="6.376137657286e0" z3="-3.598551478258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968573589103e1" y3="7.102208462554e0" z3="3.272479633757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.294568625013e-2" y3="8.487358942306e0" z3="3.400016721697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230258166972e0" y3="9.219557300152e0" z3="3.243944798643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229247129146e0" y3="1.065376002950e1" z3="2.333889645906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.149785509125e-2" y3="1.137890550486e1" z3="7.758797034637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446428002214e0" y3="8.474364322894e0" z3="1.886447174774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198461232150e0" y3="9.169085621238e0" z3="-1.634425057412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221502312408e0" y3="1.064726980359e1" z3="-1.788206776554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489641972229e0" y3="1.136205673182e1" z3="5.354424407769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894785779895e0" y3="8.469396554215e0" z3="-3.486484467995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630103763444e0" y3="9.216475902660e0" z3="-2.186756445888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686845950744e0" y3="1.065779306517e1" z3="3.972411634836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913362805095e0" y3="1.133835906341e1" z3="1.894186398497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.412084282168e0" y3="8.483471260499e0" z3="-2.417137308013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152724622988e0" y3="9.245918062196e0" z3="-3.674767835636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150204318846e0" y3="1.064779949124e1" z3="6.274295550526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360659564760e0" y3="1.131337425424e1" z3="2.409144337068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835565299947e0" y3="8.460272158955e0" z3="-1.700962148380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.618846442121e0" y3="9.223822053130e0" z3="4.929571295152e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612714522461e0" y3="1.059214010136e1" z3="1.707295509153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857131167620e0" y3="1.131151737727e1" z3="2.056262697410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232205425351e1" y3="8.454980171602e0" z3="3.171417114583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110970291259e1" y3="9.201968415732e0" z3="-2.869956840975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108199738084e1" y3="1.064439521896e1" z3="7.154906854500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228208273911e1" y3="1.134660245221e1" z3="8.520251655929e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479240977071e1" y3="8.496277937096e0" z3="9.889936171409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355569381623e1" y3="9.132604957977e0" z3="-2.454633263394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353469816092e1" y3="1.069310904007e1" z3="-2.576223988363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477264532718e1" y3="1.137714670230e1" z3="2.498719031723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721212066049e1" y3="8.554373852911e0" z3="1.522089978945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598225998385e1" y3="9.235439852167e0" z3="7.752881142968e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598654667418e1" y3="1.066338932687e1" z3="2.959660379481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722281927336e1" y3="1.133790163090e1" z3="1.139130386695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965971205736e1" y3="8.508497727824e0" z3="3.304315112969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842406681867e1" y3="9.226178705049e0" z3="2.566883828612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842996862613e1" y3="1.065121608684e1" z3="2.571026072809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967145269770e1" y3="1.136244994723e1" z3="2.634612217574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.684743886134e-3" y3="1.275629387092e1" z3="5.958924045812e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205305767505e0" y3="1.349933095050e1" z3="1.327663237769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226285461218e0" y3="1.490316473035e1" z3="2.991350520787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.478661767607e-2" y3="1.563377239730e1" z3="-3.472767231248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492636016275e0" y3="1.275441910092e1" z3="1.149696140302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259918583426e0" y3="1.344382599018e1" z3="-2.575476405673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282760539696e0" y3="1.491819075437e1" z3="-3.547596104338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493989223594e0" y3="1.562744097645e1" z3="6.611031190615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910833905765e0" y3="1.275251213059e1" z3="3.466316075961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687806675672e0" y3="1.346786620203e1" z3="2.586958793431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683096065249e0" y3="1.490458917855e1" z3="2.494183229975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913992028860e0" y3="1.560350049355e1" z3="3.326664719020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373001720797e0" y3="1.273843861540e1" z3="3.855415096555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147214928824e0" y3="1.345641927935e1" z3="4.053811624332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152030246412e0" y3="1.487585857457e1" z3="3.577546902435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378350015225e0" y3="1.554955570946e1" z3="2.209174519446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849007061234e0" y3="1.272357754121e1" z3="2.876835270544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600441323982e0" y3="1.344390056287e1" z3="3.289786936959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582717656628e0" y3="1.484606884136e1" z3="2.036232666432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806092783309e0" y3="1.556927444221e1" z3="-1.795253530193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229370155214e1" y3="1.273885445929e1" z3="2.968830397895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106610309847e1" y3="1.341807732343e1" z3="2.607361505426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108999337889e1" y3="1.482843083704e1" z3="-1.053807894951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233349205876e1" y3="1.556344101021e1" z3="2.671662105559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472756966844e1" y3="1.277497128537e1" z3="1.955173192708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352582172840e1" y3="1.346537914741e1" z3="2.902085689861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351914632445e1" y3="1.490031712443e1" z3="2.275623603136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477025633210e1" y3="1.562801510229e1" z3="2.950782997560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724723954404e1" y3="1.277670850457e1" z3="-8.849885406035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595771072976e1" y3="1.352494665047e1" z3="-3.047213594356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599356005799e1" y3="1.494145249411e1" z3="3.050897527328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721911440484e1" y3="1.562189095479e1" z3="3.513603729868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968047687931e1" y3="1.278748860335e1" z3="2.458957432438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847380444565e1" y3="1.350607188861e1" z3="2.056897138469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846167603546e1" y3="1.490137496635e1" z3="2.762624456601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968901475354e1" y3="1.561396209261e1" z3="2.152020885741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.314045266855e-3" y3="1.709834167135e1" z3="-1.456325712490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229423942021e0" y3="1.776446457836e1" z3="2.476885086202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214330610409e0" y3="1.917362281887e1" z3="2.968925131980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.413414693202e-2" y3="1.986972549256e1" z3="2.199805409431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476303845181e0" y3="1.702899179858e1" z3="1.943976983415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269915569383e0" y3="1.776944431790e1" z3="1.218002248886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267549566564e0" y3="1.915161595040e1" z3="2.229339182656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509465044450e0" y3="1.986392148232e1" z3="2.369090680367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907491531316e0" y3="1.700475391206e1" z3="2.920350029434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707478485120e0" y3="1.772964948314e1" z3="3.229522786433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724024988612e0" y3="1.915651801817e1" z3="2.766885328422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951734008386e0" y3="1.987684107529e1" z3="1.926831364341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398251097618e0" y3="1.697574898896e1" z3="-1.235875339192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124639184633e0" y3="1.773071595862e1" z3="-3.561718389663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168579164162e0" y3="1.917463909372e1" z3="1.531828173293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387386974667e0" y3="1.985215215476e1" z3="1.017596461688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848950025723e0" y3="1.702944514841e1" z3="-3.860535453657e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640938304945e0" y3="1.773087013410e1" z3="5.212763689892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632818904547e0" y3="1.912842228675e1" z3="9.529302907197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861649785709e0" y3="1.983314064259e1" z3="1.316623592071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230184844107e1" y3="1.698268562472e1" z3="-2.967079044794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105966686373e1" y3="1.771761698714e1" z3="-5.079080225324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108130169811e1" y3="1.911904751035e1" z3="7.670511039054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231210726979e1" y3="1.984740208236e1" z3="1.003876449790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478965342085e1" y3="1.702458600334e1" z3="2.158666197516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358774709993e1" y3="1.773768565107e1" z3="-1.972604427470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354312854448e1" y3="1.917697481675e1" z3="3.595098151987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475410662094e1" y3="1.987557056215e1" z3="4.234668454755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722291553945e1" y3="1.703886987968e1" z3="4.049191991803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599652903472e1" y3="1.774395900586e1" z3="3.119109860628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600050920736e1" y3="1.916076923998e1" z3="1.323023858098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721369240896e1" y3="1.983755598463e1" z3="8.882363729497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968543783288e1" y3="1.704883990058e1" z3="2.987326104967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845208084741e1" y3="1.775322024658e1" z3="3.869014647442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844399368192e1" y3="1.916331454311e1" z3="2.788594674477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967364461480e1" y3="1.988151734809e1" z3="2.294672683739e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.131144857194e-1" y3="1.650774833474e1" z3="-1.496453997179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674716185142e0" y3="1.730630477145e1" z3="-1.337036733974e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304538261641e1" y3="1.734438039743e1" z3="-1.493930748001e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392647963437e0" y3="1.410852860434e1" z3="-1.557284795886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042477302333e1" y3="1.509412765004e1" z3="-1.405410109228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658065753382e1" y3="1.321533151066e1" z3="-1.311782780131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.171873544232e0" y3="9.809882938494e0" z3="-1.362220694800e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.886322131389e0" y3="8.894779807798e0" z3="-1.566496684791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353510445747e1" y3="9.911026015671e0" z3="-1.462820697609e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113743807667e0" y3="8.773102034219e0" z3="-1.533239810831e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042814785528e1" y3="8.748995481685e0" z3="-1.488776832151e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788645641562e1" y3="6.754471713700e0" z3="-1.313333531509e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.785557646462e0" y3="2.596239799377e0" z3="-1.534627817022e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491426879749e0" y3="2.633685682294e0" z3="-1.484358921631e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398122910148e1" y3="2.645213177418e0" z3="-1.341089026226e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304797335460e0" y3="1.479197342836e0" z3="-1.417221905222e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.765430165971e0" y3="1.513277840741e0" z3="-1.404282395760e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660021080431e1" y3="2.734373130073e-1" z3="-1.569199680346e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0169,-.0179,.0439;-1.1871,.6874,-.0604;-1.1535,2.1299,-.3186;.0355,2.8818,.0623;2.521,-.0064,.0829;1.2765,.6821,-.2091;1.2838,2.1898,-.132;2.5184,2.8667,.2009;4.9575,.0174,.0472;3.7147,.7213,.0271;3.6918,2.142,.0566;4.9093,2.8902,-.1646;7.3813,-.0125,-.0345;6.1853,.6934,-.1056;6.209,2.1462,-.3344;7.4052,2.8794,.0344;9.8809,-.0162,.113;8.6505,.6878,-.2206;8.6612,2.1898,-.0936;9.8636,2.8594,.355;12.2994,-.0096,.1948;11.0642,.7041,.2108;11.0625,2.1426,.3411;12.2745,2.8616,.3844;14.7187,.0127,-.0367;13.5136,.6933,.088;13.4752,2.1532,-.0589;14.7484,2.9003,-.0975;17.2464,-.0274,-.3004;15.9441,.7379,-.368;15.9974,2.1629,-.091;17.1969,2.8306,-.0251;19.6963,.0186,.0385;18.4684,.7338,-.0878;18.4272,2.1113,-.102;19.6594,2.8683,-.2621;.0153,4.2391,.3075;-1.2321,4.9516,.3308;-1.2318,6.3796,.4734;-.005,7.0895,.4866;2.496,4.2736,.3807;1.2547,4.976,.4271;1.2391,6.3743,.4668;2.4712,7.1084,.3586;4.9376,4.2892,.2279;3.7192,4.9801,.394;3.728,6.4017,.3224;4.9243,7.072,.0766;7.3874,4.2448,.2543;6.1504,4.9674,.2483;6.1641,6.3894,.1684;7.3893,7.0559,.0668;9.8426,4.2619,.5233;8.6136,4.9615,.4211;8.6099,6.3678,.2824;9.8513,7.0537,.2311;12.2949,4.2568,.5306;11.0708,4.9742,.6003;11.0564,6.3943,.4572;12.3049,7.118,.3779;14.7563,4.3029,.286;13.5435,4.984,.4679;13.541,6.397,.4734;14.7697,7.097,.3491;17.2199,4.264,.0864;15.986,4.985,.2105;15.9749,6.3862,.2277;17.184,7.1221,-.0913;19.679,4.2668,.1387;18.4382,4.9333,.1485;18.4825,6.3761,-.036;19.6857,7.1022,.3272;-.0329,8.4874,.34;-1.2303,9.2196,.3244;-1.2292,10.6538,.2334;-.0215,11.3789,.0776;2.4464,8.4744,.1886;1.1985,9.1691,-.0163;1.2215,10.6473,-.1788;2.4896,11.3621,.0535;4.8948,8.4694,-.3486;3.6301,9.2165,-.2187;3.6868,10.6578,.0397;4.9134,11.3384,.1894;7.4121,8.4835,-.2417;6.1527,9.2459,-.3675;6.1502,10.6478,.0627;7.3607,11.3134,.2409;9.8356,8.4603,-.1701;8.6188,9.2238,.0493;8.6127,10.5921,.1707;9.8571,11.3115,.2056;12.3221,8.455,.0317;11.1097,9.202,-.287;11.082,10.6444,.0072;12.2821,11.3466,.0852;14.7924,8.4963,.0989;13.5557,9.1326,-.2455;13.5347,10.6931,-.2576;14.7726,11.3771,.025;17.2121,8.5544,.1522;15.9823,9.2354,.0775;15.9865,10.6634,.0296;17.2228,11.3379,.1139;19.6597,8.5085,.3304;18.4241,9.2262,.2567;18.43,10.6512,.2571;19.6715,11.3624,.2635;-.0057,12.7563,.006;-1.2053,13.4993,.1328;-1.2263,14.9032,.0299;-.0148,15.6338,-.3473;2.4926,12.7544,.115;1.2599,13.4438,-.2575;1.2828,14.9182,-.3548;2.494,15.6274,.0661;4.9108,12.7525,.3466;3.6878,13.4679,.2587;3.6831,14.9046,.2494;4.914,15.6035,.3327;7.373,12.7384,.3855;6.1472,13.4564,.4054;6.152,14.8759,.3578;7.3784,15.5496,.2209;9.849,12.7236,.2877;8.6004,13.4439,.329;8.5827,14.8461,.2036;9.8061,15.5693,-.1795;12.2937,12.7389,.2969;11.0661,13.4181,.2607;11.09,14.8284,-.1054;12.3335,15.5634,.0267;14.7276,12.775,.1955;13.5258,13.4654,.2902;13.5191,14.9003,.2276;14.7703,15.628,.2951;17.2472,12.7767,-.0885;15.9577,13.5249,-.0305;15.9936,14.9415,.3051;17.2191,15.6219,.3514;19.6805,12.7875,.2459;18.4738,13.5061,.2057;18.4617,14.9014,.2763;19.689,15.614,.2152;.0043,17.0983,-.1456;-1.2294,17.7645,.2477;-1.2143,19.1736,.2969;.0241,19.8697,.22;2.4763,17.029,.1944;1.2699,17.7694,.1218;1.2675,19.1516,.2229;2.5095,19.8639,.2369;4.9075,17.0048,.292;3.7075,17.7296,.323;3.724,19.1565,.2767;4.9517,19.8768,.1927;7.3983,16.9757,-.1236;6.1246,17.7307,-.0356;6.1686,19.1746,.1532;7.3874,19.8522,.1018;9.849,17.0294,-.0039;8.6409,17.7309,.0521;8.6328,19.1284,.0953;9.8616,19.8331,.1317;12.3018,16.9827,-.2967;11.0597,17.7176,-.0508;11.0813,19.119,.0767;12.3121,19.8474,.1004;14.7897,17.0246,.2159;13.5877,17.7377,-.1973;13.5431,19.177,.036;14.7541,19.8756,.0423;17.2229,17.0389,.4049;15.9965,17.744,.3119;16.0005,19.1608,.1323;17.2137,19.8376,.0888;19.6854,17.0488,.2987;18.4521,17.7532,.3869;18.444,19.1633,.2789;19.6736,19.8815,.2295;-.1131,16.5077,-1.4965;6.6747,17.3063,-1.337;13.0454,17.3444,-1.4939;1.3926,14.1085,-1.5573;10.4248,15.0941,-1.4054;16.5807,13.2153,-1.3118;1.1719,9.8099,-1.3622;6.8863,8.8948,-1.5665;13.5351,9.911,-1.4628;4.1137,8.7731,-1.5332;10.4281,8.749,-1.4888;17.8865,6.7545,-1.3133;-1.7856,2.5962,-1.5346;5.4914,2.6337,-1.4844;13.9812,2.6452,-1.3411;1.3048,1.4792,-1.4172;8.7654,1.5133,-1.4043;16.6002,.2734,-1.5692;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3525207</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.4822302</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1681964</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.2601615</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3986208</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3006946</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.2853740</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.6749642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1296734</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.7707042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.4103497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0902581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.8642089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0526650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0360376</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.8469554</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5131647</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0160944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4403704</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4065859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0271241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5280756</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5393003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311304</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5390015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5543675</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5442568</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5564462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322247</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5501539</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5588363</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321586</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5529536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5577293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320861</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5495604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5505698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321037</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5486975</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5485412</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321184</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5493880</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5487137</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321328</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5511194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5506671</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321241</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.551688</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">6.339692693229e-3 7.934243000226e-3 -2.433335205827e-2 -1.639496581962e-3 1.637130311709e-2 -1.949929966714e-2 -1.715932484383e-2 5.748511660794e-3 6.786851459712e-3 -2.676800059291e-2 8.942132837230e-2 -1.510627453205e-3 2.706991508501e-2 5.643694931841e-2 -1.502550289370e-2 -7.279487000099e-2 -3.135653055571e-2 8.663745664247e-3 3.216657036150e-3 -3.982679599086e-2 2.564128268664e-2 -1.588437635316e-2 -2.847845305529e-2 -5.840896548314e-2 -6.706848015281e-2 6.623666627815e-2 5.656661450449e-2 3.942162450448e-2 -7.251231528627e-2 -2.549484118619e-2 2.288606336395e-2 4.304493402810e-2 -7.726831448876e-2 -7.825234345340e-2 5.570376185995e-2 -1.421042188065e-2 -2.547695104439e-2 2.076727348144e-3 2.231286426381e-3 2.220303808945e-2 -6.848049516264e-2 -1.149162352162e-3 4.548702843778e-2 -5.437087628985e-2 1.096113350432e-3 -2.216709175902e-2 6.623864776807e-2 5.231590897979e-2 -1.118326443716e-2 -2.428555629309e-2 
-1.347153375478e-2 -2.961956932948e-2 -7.198598230287e-2 4.927500547996e-3 -5.575050127899e-2 5.565859302311e-2 -2.855778812667e-2 7.191870454984e-2 3.369949252539e-3 4.298774769197e-2 3.673090862017e-2 7.512597383611e-3 5.758998823354e-2 4.738500370339e-2 -3.369816397251e-2 -6.129255642847e-3 6.628018630432e-2 7.398645464232e-3 1.499990520486e-2 -5.038754101198e-3 9.693306505741e-2 -1.829590176978e-2 -5.410997123601e-2 9.245514729313e-2 4.175747981786e-6 6.106921468983e-2 -4.279204971287e-4 2.541423285904e-2 -6.318964123984e-2 -7.061698207323e-2 8.841046194360e-3 7.054133858039e-2 -1.164506575409e-3 -2.622211054572e-2 -5.521510235221e-2 1.237540279728e-3 -4.851007699376e-2 -5.850212793492e-2 3.328450210065e-2 3.923291574567e-2 -1.396822542220e-2 2.392647153421e-2 -5.084661366303e-2 -9.800306871479e-2 4.474663524694e-2 3.821225008710e-2 1.795871942045e-2 2.008346730572e-3 1.172637607747e-2 5.896359261910e-2 1.161038085097e-1 -4.896966840968e-2 5.525556290070e-2 -1.159453645760e-1 -1.321942104070e-2 
-2.584689095575e-2 2.447966501448e-3 1.743574566489e-2 5.583721210450e-2 5.291214371766e-2 6.618097190556e-3 -9.279566222471e-2 2.612301509829e-2 -2.464667478547e-2 -3.959901028807e-3 -3.872479631974e-2 -4.313362429818e-2 3.536641943010e-2 6.247346103613e-2 5.063066107234e-2 4.277510165253e-2 6.219044512970e-3 -2.500778029925e-3 -6.517520357219e-2 -3.004635337138e-3 4.510122457435e-2 -4.467748299292e-3 -5.083825948858e-2 6.636148165590e-2 3.539138924754e-2 -3.743006310222e-2 8.716013006203e-2 -6.431178876777e-2 -3.875297096440e-2 -6.484829125949e-3 3.620461436721e-2 4.115266690405e-2 -3.329876050131e-2 -1.383270248473e-2 1.918334769422e-3 -2.227165605535e-2 -1.971422410950e-2 4.242387854068e-2 1.072797783490e-2 3.592062191757e-2 -8.568918902202e-2 -1.797683195624e-2 6.900932178917e-2 6.082123039471e-2 4.070861139555e-2 -7.009099220579e-3 -1.056196842824e-1 4.186679340674e-3 -3.735026202532e-2 4.902068854694e-2 -5.790364639455e-3 7.794516127358e-2 -9.437078570152e-2 -4.027104219757e-3 -5.636120598050e-2 
1.031455375090e-1 -6.615627990478e-2 2.080215880946e-2 -1.267888170366e-1 4.031983798026e-2 -4.439455325803e-2 1.510726368525e-2 5.580720369289e-2 -3.774110745468e-2 -1.398269271810e-2 -6.879719859428e-2 5.591214048182e-2 2.153551700448e-2 -7.676654687985e-3 1.925604949079e-2 -7.563279569663e-2 2.384195047274e-2 -2.165812596081e-2 -1.992133363824e-2 3.203493289013e-2 2.912598404841e-2 3.630622815665e-2 -2.324468509485e-2 -9.222776962905e-3 1.273850443377e-2 1.078020474603e-2 -3.211542737493e-2 2.661053388060e-2 3.533628544841e-3 2.598468272356e-2 1.214684827522e-2 -2.049271317343e-2 8.616874882038e-2 1.627714737018e-2 2.253133828677e-2 -1.079959252226e-2 5.308973932918e-2 -1.793406244897e-3 1.930253133716e-3 -2.777382368671e-2 3.669388443668e-2 4.933880515385e-2 -5.900350568522e-4 2.200789660289e-4 1.793860339020e-2 3.646609432950e-2 3.125269917317e-2 -1.127529932210e-1 3.748007090552e-2 -1.696069059137e-2 -1.964974673644e-2 2.920490923145e-3 5.675297226790e-3 -1.299238950686e-2 1.967081804789e-2 
-5.049549474191e-2 2.912744772502e-2 1.360297144518e-2 2.853982780759e-5 3.862216511088e-3 -5.981584707557e-2 3.534436399176e-2 -9.276659759353e-2 -4.093197530983e-3 3.938216493910e-2 7.054588033522e-2 -1.230323934072e-1 -3.792694973969e-2 5.644331088189e-2 5.375849700688e-2 -3.583130100571e-2 -3.641112590753e-2 3.114196546713e-2 1.699706945453e-2 5.579231894381e-2 5.567036071014e-2 -2.098030380331e-2 -1.772303336819e-3 -2.023472591178e-1 -3.863421390577e-2 -8.801225120111e-3 -9.037633051862e-3 1.499166287229e-2 8.041438105527e-2 -2.736358443927e-2 -4.776381145644e-2 -7.974542567369e-2 9.076503539116e-3 -1.543454387923e-2 4.818017444375e-3 4.105660320041e-2 -1.520598267108e-2 -4.391858254890e-3 -9.574415641789e-2 -1.122629860657e-3 -5.680948325236e-3 -5.410120849220e-2 -4.305692357682e-2 1.139334817126e-2 4.275970234742e-2 -2.415088992546e-2 4.866750565475e-2 9.007307513856e-2 -6.111844461839e-2 -1.347726150430e-2 -2.436503576504e-2 3.436958041794e-3 1.046533192631e-1 1.215478758951e-2 -8.386217010742e-3 
-5.574415231225e-2 4.162136233861e-2 -2.906039609416e-3 3.239818457174e-2 8.054293526247e-3 -2.936707867471e-2 -7.936251569603e-2 -4.816397074464e-2 5.087232456231e-2 6.701648605601e-3 2.923426802258e-2 -1.002776764109e-2 -1.183797154166e-1 -2.100642620201e-2 -1.807292443825e-2 7.860056605557e-2 -4.429333470526e-3 5.073475236930e-3 -7.817297249701e-2 -6.285580262687e-2 -2.363892771106e-2 1.126507189767e-1 3.342924561614e-2 -2.039028958800e-2 2.158962812026e-2 -3.571217320104e-2 -1.478038803649e-2 1.058861969222e-2 5.417116973948e-2 -2.202539118000e-3 -6.020783140526e-2 -2.238714228943e-2 1.071156144794e-2 1.389660993952e-1 -2.027233466996e-2 4.359532288976e-2 -4.679953312750e-2 2.844622930352e-2 -9.360363747736e-3 1.051042414017e-1 -1.057483307178e-1 -1.398071990490e-3 1.864742866022e-2 1.307027697749e-3 -5.277026096286e-3 6.403868508153e-2 3.325345782746e-2 2.481089458287e-2 -1.277564146082e-1 7.506881509932e-2 3.968445717500e-2 -7.079312802061e-3 1.079881310736e-2 1.602134141408e-2 -3.882124370257e-2 
1.180280800413e-1 -1.471040774655e-2 -7.793419185847e-2 -1.021056582451e-1 1.347689067715e-3 2.615096798270e-2 1.021672126897e-1 -1.133099839751e-2 4.013703148276e-2 -1.186097523784e-1 -6.834106356909e-3 -6.521123249596e-2 1.235772702956e-1 -1.672025094176e-2 5.495824128530e-2 1.401997589852e-2 3.777137241127e-2 -4.111322758276e-2 -3.562278047238e-2 -3.688332213990e-2 -1.002963697223e-1 -6.954077867789e-2 4.639782842097e-3 -4.132492820860e-2 6.945646581584e-3 -7.100656429647e-3 1.274304373427e-1 -4.224358964786e-2 -2.711711317746e-3 1.380014325359e-2 -6.893426050174e-3 -1.136355701112e-2 8.587898786746e-2 -2.151413053583e-2 -3.779500507321e-3 -2.571540853567e-2 1.392699418256e-2 -1.375241466453e-2 7.294627436851e-2 4.082866431001e-2 2.455140213410e-2 1.258123766995e-2 -4.225797552146e-2 1.869103497719e-2 6.626225171703e-3 -1.504342103539e-2 1.348125743430e-2 -3.660127335965e-2 3.769873756188e-2 -4.976714587282e-2 2.097251268636e-3 4.159251619026e-3 -2.965759189953e-2 1.812052574851e-2 -3.713674076197e-2 
-3.944528463229e-3 -1.710880507731e-2 3.443267511119e-2 5.581326431123e-3 -6.441682889560e-2 6.262705713437e-2 -2.852113475041e-2 -5.031549676792e-2 -6.811865821018e-3 -3.076901657452e-2 7.215449153140e-2 -8.354643486079e-2 1.977645669882e-2 -3.241318357707e-2 -2.109032001285e-2 7.043686107251e-2 1.281902340978e-2 9.896843167056e-4 -1.825365188709e-2 3.624530625799e-3 3.376024483690e-2 -3.658295966104e-3 5.523059553960e-2 3.477127435476e-3 9.664820455118e-3 -1.201913170718e-1 1.086162858355e-1 -2.504358054672e-2 2.853871961298e-2 7.248731198992e-2 -2.222303869564e-2 3.271677497408e-2 -3.099183752795e-2 8.392923746253e-2 1.383484865579e-1 -9.751650981588e-3 -1.758191233671e-2 -1.030525748377e-1 -3.373750034079e-2 -3.843823718904e-3 -7.473469726058e-4 -9.511114416150e-3 -3.593104510066e-2 5.142255999561e-2 -1.110542320692e-1 -2.585866039796e-2 -4.230998438790e-2 1.376181682279e-1 1.959587234310e-2 1.087255079978e-2 -1.153798464544e-1 1.993873944925e-2 -3.977719940411e-2 1.998259096684e-3 -3.342798676590e-2 
-8.423894191219e-3 2.450208870798e-2 1.508220193141e-2 -4.605350170949e-4 7.192815691534e-2 -5.276742814556e-3 -1.424782378727e-2 -7.912792990573e-3 -4.284153373543e-2 9.746855689517e-2 8.454256031309e-3 5.147711069052e-2 1.464640655762e-3 6.497162048487e-2 1.511648987543e-2 2.406118563714e-2 -3.042933054941e-2 2.418784753614e-2 -3.508506583684e-2 -7.290864504140e-2 5.407332585377e-2 -9.868647326575e-2 2.921721617594e-2 -1.547692726368e-2 2.987876970731e-2 2.373446638827e-2 -1.155599222265e-2 -3.587939414292e-2 1.382950844643e-2 4.654062035147e-2 -1.248753706086e-2 -5.413202411940e-2 -1.062453131063e-2 4.639065430005e-2 5.282000400933e-3 7.503460983645e-2 -1.030163563686e-2 -2.956391514918e-2 -2.847371681764e-2 -6.254925908271e-2 -3.018328415730e-3 -1.191442266293e-2 2.992006015735e-2 5.175432186170e-2 -4.686481876497e-2 -7.054501946278e-2 -3.135818480985e-2 -1.402249316275e-2 7.535052152547e-2 -2.644092495646e-2 1.517165579483e-2 -5.721671595902e-2 6.124016887144e-2 -8.508334712442e-3 -1.888436063399e-2 
-3.263341669030e-2 -1.681025641185e-2 4.349327987819e-2 2.930441961815e-2 2.743386602250e-2 2.049208566235e-2 -4.450103855641e-2 -1.733667856834e-2 3.136226860046e-2 6.224042667406e-2 7.933912622631e-3 -2.409944465149e-2 -6.793714593559e-3 9.305206989130e-3 6.401070892879e-2 1.069573632373e-1 -7.997917039638e-3 -1.579043911318e-2 5.530053700121e-2 1.144762920390e-1 1.222475445835e-2 -1.753285417669e-2 -3.459293926082e-2 -4.868754349097e-2 -5.383147646114e-2 -1.915839462758e-3 8.504980306434e-2 3.465326127752e-2 7.273021727482e-3 -6.582196563963e-2 -7.324346399743e-2 -2.704376216948e-2 9.700199748646e-2 -3.481144902038e-2 -1.904913952863e-2 -4.896605060458e-2 -9.557988336381e-3 -2.359499490481e-2 -1.894734706799e-2 4.852681681048e-3 2.698549257243e-2 -3.336223842173e-3 -4.194615001712e-2 3.982734364091e-2 8.079333468601e-2 -3.343290872521e-2 1.645964685004e-2 2.406037162798e-2 -1.395311290376e-2 2.749661004984e-2 -4.238578617716e-2 1.805663136383e-3 6.908246835133e-2 2.703298510041e-3 3.498767338103e-2 
-1.602309744222e-2 -4.717845345864e-2 1.728398187671e-2 -4.651581719826e-2 1.957496274816e-4 1.345744471840e-2 3.814986813836e-4 -1.992808236601e-2 -4.155123142081e-2 7.108856482734e-2 8.138049356048e-2 3.110387692282e-2 1.096235051486e-3 1.123839827316e-2 4.881087574349e-3 4.494257942665e-3 3.185153359838e-2 4.723397651177e-2 3.532086011448e-2 -5.141809310086e-2 -1.589316449072e-2 3.666452840729e-3 -1.562838708797e-2 -1.319446001286e-2 1.536615924410e-2 2.401306939951e-2 1.684706302288e-2 -7.616387538950e-3 -6.356953387951e-2 -1.579367663358e-2 5.181604800026e-2 1.974500288529e-2 2.434906360805e-2 -6.109362539911e-2 -2.739742952457e-2 -2.635464361514e-2 -2.330035113195e-2 -2.704687044511e-2 -7.573206017827e-2 -2.357165493289e-2 -2.162121855711e-2 -5.064361392571e-3 -1.698958045750e-2 -4.439373872575e-2 2.839382585738e-2 6.998221630381e-2 1.368628940544e-2 -2.375713167995e-2 -2.637131063085e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.810327965354e-2 8.252838612305e-2 1.024301754309e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.023472591178e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.726663927654e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.023472591178e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017894416574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950503798917e-1 5.087800052808e-1 4.637763842436e-1 7.558066858939e-1 4.557148633666e-1 5.028548896249e-1 1.840131210092e-1 4.880328051744e-1 4.921319898159e-2 3.248536359174e-2 5.556854677448e-3 3.094032053428e-2 4.566954430398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020666687696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001346640265e-1 5.052374015425e-1 4.679267386156e-1 7.611970280349e-1 4.551627113107e-1 4.744408229222e-1 1.837104619593e-1 5.104432040738e-1 4.625295267980e-2 2.656739033246e-2 5.473333778368e-3 3.524665350556e-2 4.887332491424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988269407867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880757790065e-1 5.866538234830e-1 3.911100237788e-1 5.801276492552e-1 3.986077803470e-1 5.391953075983e-1 3.047495335761e-1 5.108841827456e-1 4.974357069303e-2 6.410241310574e-2 6.218899787562e-2 5.710799787467e-2 5.572234852774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034711800598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142261702982e-1 4.993661426588e-1 4.674799756920e-1 7.579865609899e-1 4.896757313519e-1 4.974392017109e-1 1.908459524685e-1 4.582252556182e-1 4.827779789095e-2 2.915642169600e-2 1.141797564719e-2 2.556776721948e-2 4.504684735561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013211443910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933600182032e-1 5.101404038636e-1 4.509570373652e-1 7.594474778846e-1 4.578295173567e-1 5.075948085195e-1 1.850319519378e-1 4.878561453925e-1 4.794233979539e-2 3.179056743001e-2 5.578024618281e-3 2.900328161085e-2 4.667986993287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994506439504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981186473499e-1 5.823726386375e-1 3.968135638893e-1 5.941219982792e-1 3.962461491824e-1 4.944266720035e-1 2.920973909455e-1 5.555840303479e-1 5.680224864931e-2 5.708514703276e-2 5.927988671900e-2 6.199045239394e-2 4.956761407376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981909684420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956199922607e-1 5.850631329339e-1 3.983717679932e-1 5.776532170663e-1 3.866500553641e-1 5.030383244238e-1 2.890014894693e-1 5.643415525951e-1 5.284064903936e-2 4.952043866846e-2 6.561272796833e-2 6.449421173442e-2 4.970212490334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019163559014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887265545138e-1 5.116602461072e-1 4.586884724397e-1 7.631190422070e-1 4.628397979552e-1 4.971242202706e-1 1.889775870057e-1 4.839678625106e-1 4.775609244462e-2 3.223322736821e-2 6.641304462135e-3 3.042999115206e-2 4.699916057735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988941211660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789161218010e-1 5.183898730202e-1 4.534444626318e-1 7.515180745277e-1 4.328840462185e-1 4.997832863793e-1 1.801202384683e-1 5.111902054459e-1 4.733537208528e-2 3.127250726702e-2 3.422423072474e-3 3.392664458467e-2 4.673795615776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997546845934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753792008593e-1 5.207210518023e-1 4.421660416507e-1 7.506782261877e-1 4.513932000602e-1 5.056586126987e-1 1.806442613207e-1 5.029392653292e-1 4.671445310497e-2 3.521484926436e-2 3.273405726375e-3 3.425760476672e-2 4.850667316237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008512012187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926899993559e-1 5.113896347455e-1 4.294739099151e-1 7.451552479245e-1 4.732531833252e-1 5.166216719033e-1 1.899534822900e-1 4.841114884585e-1 4.646828571976e-2 3.495861994999e-2 6.867292819797e-3 2.840637522404e-2 4.916282055563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973263364097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929215750419e-1 5.849804389863e-1 4.018201747682e-1 5.653890473902e-1 3.882305998336e-1 5.436132022318e-1 2.968496073586e-1 5.222853086542e-1 4.888731020738e-2 5.764804123779e-2 6.968334333514e-2 5.064006236516e-2 5.031465268695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019746357958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982786812500e-1 5.063849642606e-1 4.613823816591e-1 7.697009777735e-1 4.534604713734e-1 4.991711834512e-1 1.785922022921e-1 4.911451297155e-1 4.830839423025e-2 3.191155987387e-2 4.156347500966e-3 3.033241476287e-2 4.692164981482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018583745110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995426451868e-1 5.059978857783e-1 4.652670738618e-1 7.575624102081e-1 4.606196533043e-1 4.758804134785e-1 1.837705498149e-1 5.080594401023e-1 4.525458045676e-2 2.720343911201e-2 5.079964833744e-3 3.554893813981e-2 4.879675083254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996603041369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889482563953e-1 5.846929334966e-1 3.933548229822e-1 5.982589673928e-1 4.014137276014e-1 5.351478511964e-1 3.021577145999e-1 5.028320847837e-1 5.138077774079e-2 6.263445638425e-2 5.734807515506e-2 6.033807788051e-2 5.809529576037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033390525258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152565151479e-1 4.982328331876e-1 4.644321756746e-1 7.605133958789e-1 4.761908202177e-1 4.978514141720e-1 1.930635590003e-1 4.675488123149e-1 4.809620085182e-2 2.975351047023e-2 1.027306570051e-2 2.599004289104e-2 4.618817975043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013606348839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943735357940e-1 5.103910274964e-1 4.528347846476e-1 7.562701445266e-1 4.681712035837e-1 5.058265613739e-1 1.836633646716e-1 4.808422022040e-1 4.729258850547e-2 3.297257732241e-2 5.632967628113e-3 2.849256827392e-2 4.684282281069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991858735918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944872357761e-1 5.841831083417e-1 3.884581707245e-1 5.980751090241e-1 3.961727594090e-1 4.993428797927e-1 2.923624284417e-1 5.537737232942e-1 5.808979750747e-2 5.855066863921e-2 5.726288864522e-2 6.093441733158e-2 5.016554899064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977378959950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934085011443e-1 5.855053752672e-1 4.061311344088e-1 5.631676230022e-1 3.926410901031e-1 5.009749912794e-1 2.969039557192e-1 5.589425874678e-1 5.136866835503e-2 4.718238790490e-2 6.858163091903e-2 6.407812878521e-2 4.849288559378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012900821554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906255456044e-1 5.109736573372e-1 4.601764248656e-1 7.478953322623e-1 4.662638554506e-1 4.982412762380e-1 1.973456083934e-1 4.795894996851e-1 4.769625100802e-2 3.071927623821e-2 8.289833294876e-3 2.920881299366e-2 4.587544818257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997509029334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790266182574e-1 5.181736289561e-1 4.473300456570e-1 7.605666712226e-1 4.441324821460e-1 5.063895070595e-1 1.741924964215e-1 5.037495817432e-1 4.793869458744e-2 3.231793224902e-2 1.983331663809e-3 3.478591823117e-2 4.692212113950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999894414234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822719858961e-1 5.164896597724e-1 4.446341286369e-1 7.545141863220e-1 4.512099596855e-1 4.995959472815e-1 1.795968885430e-1 5.057202627474e-1 4.562510511668e-2 3.339518426644e-2 3.182159053373e-3 3.484436316862e-2 4.881458374382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994394667715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783797329277e-1 5.193577806890e-1 4.391348145160e-1 7.480879290365e-1 4.483443904381e-1 5.042781941035e-1 1.811666782528e-1 5.082585118850e-1 4.547251554824e-2 3.304216921532e-2 3.141038363406e-3 3.560529670301e-2 5.012561603673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016538795675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953338643624e-1 5.094568983122e-1 4.548364339985e-1 7.561733975811e-1 4.875191458157e-1 5.002803019858e-1 1.867236271757e-1 4.664042373410e-1 4.661891038503e-2 3.169290942863e-2 8.013019773278e-3 2.711577670717e-2 4.637027280844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010951559293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967265793259e-1 5.085404265804e-1 4.501056558389e-1 7.435581998652e-1 4.687832361704e-1 5.031136732676e-1 1.905802743653e-1 4.870245081996e-1 4.697046969032e-2 3.394485947894e-2 6.481855529581e-3 2.787402038322e-2 4.724780059742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023036769943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993912280178e-1 5.052094222511e-1 4.634452317233e-1 7.747234143741e-1 4.536676076295e-1 4.790980245193e-1 1.765184702021e-1 5.089461649783e-1 4.654745769584e-2 2.669427849102e-2 4.408824103898e-3 3.520473106589e-2 4.918191489050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985237236998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920105102551e-1 5.880280085691e-1 3.846850402978e-1 5.671692633342e-1 4.189533110138e-1 5.433673650800e-1 2.972884946365e-1 5.115069974403e-1 4.747691623359e-2 6.397395936366e-2 6.560818503355e-2 5.141236144602e-2 5.375682429414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972953169361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874866453743e-1 5.912150464746e-1 3.983119193779e-1 5.886498754353e-1 3.673044299231e-1 5.449489767538e-1 2.833746206606e-1 5.320152346620e-1 5.211877203635e-2 5.423982264849e-2 5.690306198091e-2 6.431005977948e-2 5.207470425408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980953780136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966418527932e-1 5.820269761122e-1 3.969337259722e-1 5.819551041059e-1 3.992479042969e-1 5.402653362497e-1 2.950261258590e-1 5.111937479899e-1 4.973646661594e-2 5.781093425445e-2 6.515806388351e-2 5.339588430580e-2 5.156165769752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992926128179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922866943083e-1 5.826092301484e-1 3.989278786438e-1 5.892756445199e-1 3.990392132772e-1 5.337091340246e-1 3.012386750065e-1 5.093923390504e-1 5.087985976613e-2 6.399717125586e-2 6.025293838218e-2 5.632492169561e-2 5.499242810005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034541575708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154854790360e-1 4.976496028567e-1 4.658657383978e-1 7.796995174330e-1 4.644868876037e-1 4.758332003907e-1 1.743136286713e-1 5.010788399406e-1 4.703197169810e-2 2.669613095856e-2 6.351603589875e-3 3.164212749786e-2 4.840684763381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000760230623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754512703690e-1 5.181228888015e-1 4.453693530205e-1 7.528305141319e-1 4.459056181957e-1 4.997339678146e-1 1.835383560684e-1 5.103236979572e-1 4.649621635176e-2 3.430378744187e-2 2.319102651211e-3 3.790866995085e-2 4.845678786847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994758177508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782227364363e-1 5.177421546569e-1 4.541267056523e-1 7.496881753302e-1 4.352869060214e-1 4.978769039909e-1 1.831972739041e-1 5.120625832402e-1 4.726174886583e-2 3.288401012471e-2 3.567382219942e-3 3.584646531269e-2 4.699513175219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012817602212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915587650202e-1 5.108816142253e-1 4.401816518783e-1 7.559232328644e-1 4.694510302604e-1 5.164922050250e-1 1.849303673990e-1 4.795923404264e-1 4.963546966252e-2 3.508036208471e-2 5.361689232711e-3 2.778795057014e-2 4.594092356272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009665094358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952631141096e-1 5.091412682540e-1 4.430416742558e-1 7.575444267595e-1 4.617303452161e-1 5.146716631642e-1 1.818216376225e-1 4.837868349402e-1 4.977257357117e-2 3.370041618482e-2 4.951734168101e-3 2.863447639074e-2 4.560492972137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974912576217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887713084610e-1 5.872664807425e-1 3.968435843107e-1 5.777117628961e-1 3.820074703387e-1 5.425547077708e-1 2.948373281715e-1 5.261774647892e-1 5.072360723507e-2 5.763073098657e-2 6.421457553800e-2 5.479599386541e-2 5.137756111156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995870785902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804753297824e-1 5.163305939907e-1 4.578310288513e-1 7.517654695037e-1 4.462700851738e-1 4.970044779321e-1 1.856568551881e-1 4.951343011530e-1 4.846309809134e-2 3.515541648706e-2 4.142428349037e-3 3.244509294721e-2 4.519660845220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997784600199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822626573786e-1 5.156130788238e-1 4.475257946051e-1 7.601545859039e-1 4.533646360863e-1 4.959940205486e-1 1.792823616326e-1 5.005063835450e-1 4.643598013515e-2 3.208529235593e-2 3.829800124430e-3 3.371868306974e-2 4.701132598945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000664956642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782535527003e-1 5.187466859080e-1 4.478206287924e-1 7.599613824945e-1 4.572588907757e-1 4.996312102214e-1 1.757492498395e-1 4.981033797068e-1 4.643271529262e-2 3.442580352057e-2 2.406567095530e-3 3.383305479272e-2 4.804183550213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996020847387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818599562541e-1 5.167730245520e-1 4.532145874269e-1 7.612058038407e-1 4.401123068074e-1 4.991909191867e-1 1.737920326075e-1 5.054994186018e-1 4.766388125784e-2 3.512652664232e-2 1.964478248607e-3 3.291487247825e-2 4.670303948323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001108818726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818079042821e-1 5.155338553351e-1 4.494633449873e-1 7.666599788090e-1 4.465347312476e-1 4.963945765545e-1 1.739087749596e-1 5.055859682143e-1 4.623882362762e-2 3.512816531729e-2 2.416020993072e-3 3.358868776427e-2 4.784798663401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997839463094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861481993669e-1 5.143116997170e-1 4.493798699086e-1 7.664643471572e-1 4.507669044858e-1 5.063130745611e-1 1.665964792125e-1 4.941658066179e-1 4.851487885820e-2 3.559648620192e-2 2.105186626851e-3 3.228310408643e-2 4.519342629357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000064250263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857803404198e-1 5.139972614973e-1 4.453816275987e-1 7.689102232318e-1 4.526176049353e-1 5.081583336897e-1 1.683718587872e-1 4.934244606717e-1 4.855273520389e-2 3.573603789479e-2 1.858573583650e-3 3.189936066726e-2 4.537583208147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992029975080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786823609898e-1 5.175107626329e-1 4.507038548456e-1 7.466720990468e-1 4.434089463632e-1 5.047539827409e-1 1.876929569312e-1 4.972178065822e-1 4.898599656488e-2 3.572835138757e-2 3.276279346732e-3 3.176267951967e-2 4.563389812875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013498289367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909484789231e-1 5.107860389351e-1 4.789260202822e-1 7.468961316500e-1 4.403007234220e-1 4.657392741472e-1 1.954797994079e-1 5.224272482142e-1 4.567597852452e-2 2.484186093642e-2 7.491334032072e-3 3.565089525054e-2 4.833450564218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999817366160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774256587523e-1 5.184739021033e-1 4.469441728351e-1 7.612813420001e-1 4.466780083937e-1 5.016649490151e-1 1.758542610743e-1 5.052665990586e-1 4.723617312558e-2 3.334546298725e-2 2.188821743214e-3 3.593226408099e-2 4.752575099090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993360666995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808134786999e-1 5.182399888605e-1 4.495012106820e-1 7.460969366289e-1 4.468910156098e-1 4.986744297455e-1 1.833451067557e-1 5.058791804506e-1 4.698244844735e-2 3.256868909276e-2 4.233010350214e-3 3.293271726185e-2 4.720245440959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016101423258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992284681171e-1 5.050604056570e-1 4.929126452298e-1 7.415260631997e-1 4.483410531933e-1 4.535190196840e-1 2.000261067433e-1 5.141644830670e-1 4.521411553948e-2 2.488564109313e-2 9.101880544163e-3 3.477574282533e-2 4.734579836475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995668440747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769004668863e-1 5.188001818579e-1 4.494065763057e-1 7.441864553109e-1 4.418894266229e-1 5.048147216824e-1 1.895755328813e-1 5.030690508584e-1 4.841975697321e-2 3.549703115971e-2 4.336263884592e-3 3.284008319971e-2 4.593289312367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991600358641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756379900645e-1 5.215552809489e-1 4.403214108514e-1 7.490159804281e-1 4.428411766258e-1 5.062469857446e-1 1.787873071439e-1 5.121341554541e-1 4.775831532960e-2 3.277175061341e-2 2.594338076101e-3 3.386908554384e-2 4.806658181729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998308183587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754066922460e-1 5.200695151027e-1 4.517143342523e-1 7.507752422116e-1 4.375067044481e-1 4.995508046752e-1 1.797450126979e-1 5.146593660114e-1 4.710674018655e-2 3.214283431750e-2 2.738430424765e-3 3.886139080149e-2 4.803111621121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026073594566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061404334871e-1 5.002566497744e-1 4.810953843552e-1 7.721113294583e-1 4.522071929044e-1 4.636514617955e-1 1.804473300433e-1 5.079795794176e-1 4.580892886948e-2 2.628314717001e-2 7.115572875467e-3 3.532605391624e-2 4.765053049894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996839422090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782645045524e-1 5.184657907876e-1 4.483884766260e-1 7.573340050024e-1 4.462142997728e-1 5.004095412683e-1 1.798034912183e-1 5.045453463601e-1 4.675832420980e-2 3.392864202684e-2 2.628350189705e-3 3.254037629893e-2 4.755827377683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995471786843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815464041221e-1 5.171342958406e-1 4.473321847553e-1 7.586187411539e-1 4.481790004339e-1 5.025981392536e-1 1.764804289407e-1 5.010968423942e-1 4.767891884281e-2 3.346464729176e-2 3.114159704100e-3 3.162656031227e-2 4.660146379754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003422377652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843991569763e-1 5.149171038936e-1 4.557008334485e-1 7.517482527973e-1 4.452151190861e-1 4.986209291041e-1 1.791289592025e-1 5.052433838505e-1 4.804748057762e-2 3.283875103648e-2 3.651585134996e-3 3.726895629621e-2 4.664186624737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021922284843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032815597559e-1 5.032362288691e-1 4.882434271591e-1 7.533073763065e-1 4.525919797414e-1 4.583013204166e-1 1.921746946094e-1 5.098576315677e-1 4.516437566157e-2 2.466411483125e-2 8.509589940748e-3 3.511821051438e-2 4.747177546970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995667754957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825047152112e-1 5.162231245928e-1 4.525414224642e-1 7.561087393287e-1 4.474250627356e-1 5.006527654128e-1 1.781285054679e-1 4.979286279070e-1 4.815159935471e-2 3.461996892947e-2 3.137683104120e-3 3.214572998295e-2 4.609981046579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994970844530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839413495804e-1 5.165156100701e-1 4.509391738458e-1 7.640381300603e-1 4.515267351215e-1 4.965984139642e-1 1.695198517479e-1 5.005868837318e-1 4.668570318184e-2 3.256624943941e-2 2.155550896993e-3 3.244824091092e-2 4.744895197874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993585272437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800167998915e-1 5.180111712014e-1 4.520565945994e-1 7.521099363565e-1 4.491754539629e-1 4.944806938879e-1 1.813290449934e-1 5.026883494554e-1 4.714186826544e-2 3.196232729145e-2 4.244351686819e-3 3.376011410559e-2 4.660856673877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995627712316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801953177081e-1 5.165139859344e-1 4.650732737288e-1 7.463623677229e-1 4.457390314767e-1 4.879377429416e-1 1.906888559383e-1 4.969011844414e-1 4.783449328564e-2 3.392699822663e-2 6.054378611611e-3 3.321677552331e-2 4.518330677676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012522735380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912102961111e-1 5.109331410230e-1 4.791992223757e-1 7.549682899516e-1 4.506093832718e-1 4.635775841613e-1 1.887540612915e-1 5.126239203786e-1 4.516510591431e-2 2.555996926435e-2 7.541417579300e-3 3.427269114218e-2 4.810765291559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995806850626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799494495639e-1 5.176690536962e-1 4.462871738303e-1 7.517816107360e-1 4.519689456946e-1 5.050604943802e-1 1.799793190631e-1 4.980664308856e-1 4.778834045324e-2 3.448999861183e-2 3.255672000255e-3 3.338816741437e-2 4.612219429668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997474428779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813698201583e-1 5.169300449401e-1 4.467141671887e-1 7.678870514876e-1 4.517074562380e-1 5.040238351285e-1 1.704272200748e-1 4.964441687292e-1 4.837051524851e-2 3.365510584659e-2 2.153506381723e-3 3.161771705193e-2 4.617382030482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001252090275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773227062919e-1 5.188574797031e-1 4.551237778678e-1 7.554843694341e-1 4.493875665925e-1 4.914042951359e-1 1.833256721641e-1 5.032999580075e-1 4.593351224935e-2 3.524318392006e-2 3.984088892951e-3 3.403020711860e-2 4.785527289666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002568449797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840253554960e-1 5.150471102209e-1 4.500335385744e-1 7.585334779485e-1 4.531979700295e-1 4.952862817431e-1 1.770700573106e-1 5.024616594031e-1 4.633398274692e-2 3.331957629225e-2 3.327741353365e-3 3.625598825740e-2 4.767571042067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994806592093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769745449669e-1 5.191057003703e-1 4.436908179514e-1 7.507130751663e-1 4.397900357713e-1 5.086597185845e-1 1.812269767898e-1 5.072298249751e-1 4.826139451327e-2 3.435119389438e-2 2.824120307819e-3 3.526734077315e-2 4.671184802916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016435319164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971142429890e-1 5.076393027482e-1 4.386134443212e-1 7.588130653991e-1 4.722267647482e-1 5.135165442292e-1 1.864183888317e-1 4.796914473601e-1 4.814930292967e-2 3.435409038070e-2 5.590622101703e-3 2.705839084089e-2 4.724971228405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984827155125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882704949741e-1 5.870427114773e-1 3.876471420639e-1 5.861012919868e-1 3.915460379475e-1 5.480823112917e-1 2.952147864298e-1 5.179882279184e-1 5.167955792846e-2 6.009530845875e-2 6.011787346185e-2 5.696706175504e-2 5.407434943183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017869670637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929954377543e-1 5.094840883261e-1 4.811086387667e-1 7.484097155452e-1 4.474762107818e-1 4.655262835968e-1 1.944722905415e-1 5.137851304031e-1 4.549269507192e-2 2.483227513159e-2 7.723776105684e-3 3.861998902217e-2 4.794313959016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013805903952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902139128063e-1 5.131336292916e-1 4.708179031898e-1 7.655751480771e-1 4.348044257197e-1 4.753424527342e-1 1.726795533893e-1 5.258345515987e-1 4.682367225657e-2 2.595832383023e-2 4.183372248084e-3 3.891096694171e-2 4.952799186875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978065946777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927436711334e-1 5.869397348190e-1 3.807898183415e-1 5.767853591406e-1 3.952161126614e-1 5.505821905939e-1 2.933674893808e-1 5.213737811383e-1 5.012218803438e-2 6.064232808236e-2 6.506034111206e-2 5.155782616516e-2 5.288510617384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016478166056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951816915572e-1 5.078254408302e-1 4.437730376252e-1 7.577113795753e-1 4.785185733554e-1 5.082388568362e-1 1.899576681063e-1 4.747009823900e-1 4.684821083394e-2 3.388882241601e-2 6.757974499729e-3 2.610153429032e-2 4.697399374052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012602300669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925850355935e-1 5.088018818888e-1 4.596268430384e-1 7.609490605823e-1 4.550101910311e-1 4.999675621507e-1 1.859853355120e-1 4.879733913763e-1 4.856350126041e-2 3.130014757260e-2 6.911640898846e-3 2.897406857828e-2 4.595364118541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995017305642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775475529132e-1 5.192877837228e-1 4.383266146833e-1 7.526818090164e-1 4.530499227883e-1 5.055576333815e-1 1.771417635490e-1 5.062458947888e-1 4.606633824234e-2 3.353582402755e-2 2.629189595735e-3 3.392388259086e-2 4.902309634230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995703574732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776473701794e-1 5.185659845860e-1 4.386784574150e-1 7.558224291061e-1 4.569329503692e-1 5.050344179381e-1 1.776165473590e-1 5.016370280724e-1 4.581838748236e-2 3.358517008342e-2 3.162889888416e-3 3.272387420857e-2 4.847806804361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015841892237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972906195585e-1 5.087845124928e-1 4.613598370697e-1 7.529484798650e-1 4.554893349486e-1 5.102350162460e-1 1.829664897165e-1 4.835524215891e-1 5.002969765185e-2 3.520147152612e-2 5.000503044569e-3 2.770942179217e-2 4.527408673667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037760486435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.089783095011e-1 5.052672325515e-1 4.716904196723e-1 7.623912388658e-1 4.938196418758e-1 4.966884151446e-1 1.825765024782e-1 4.550939614504e-1 4.894625947782e-2 2.983580128195e-2 1.179236812185e-2 2.469619718414e-2 4.598413882960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975488173588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928995451929e-1 5.884923544968e-1 4.045744138657e-1 5.580098740797e-1 3.960056807864e-1 5.131774714095e-1 2.879863559684e-1 5.568471864460e-1 5.118454922457e-2 4.661083532092e-2 6.809154224174e-2 6.331764188728e-2 4.829072266804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995347089644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977627683549e-1 5.837821122266e-1 3.826711176017e-1 5.999485568232e-1 4.039087305307e-1 5.114930209445e-1 2.887724228449e-1 5.426955846525e-1 5.913200175296e-2 6.290735822316e-2 5.388109376257e-2 5.928079327315e-2 4.911152865367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024447506707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009146610309e-1 5.063839205762e-1 4.616046364880e-1 7.576472997434e-1 4.561685541396e-1 5.061238567892e-1 1.800647128976e-1 4.903811072241e-1 4.980001467901e-2 3.449808851308e-2 3.836504378641e-3 2.977652691024e-2 4.724762333735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990453156545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988260397015e-1 5.811056034170e-1 4.011430443732e-1 5.980678317542e-1 3.785242265012e-1 5.356916009950e-1 2.945057340764e-1 5.228421595520e-1 5.248714842694e-2 5.629167555992e-2 5.684602957112e-2 5.969982465384e-2 5.442223796223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976926979037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879973052793e-1 5.890517825734e-1 3.843915729002e-1 5.526337236088e-1 4.194213816529e-1 5.446875939842e-1 3.041598721745e-1 5.109260897198e-1 4.682699405592e-2 6.346832969118e-2 6.887413957695e-2 5.126029365968e-2 5.322790016062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020068433467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001099463770e-1 5.053804749991e-1 4.663515082270e-1 7.643335358942e-1 4.525060980382e-1 4.767823470280e-1 1.814209549435e-1 5.103119730681e-1 4.618329705521e-2 2.664562949449e-2 5.627058470504e-3 3.538284054675e-2 4.903276932530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994470156696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781575960112e-1 5.178441243957e-1 4.562563390753e-1 7.531476401902e-1 4.422446177398e-1 4.947571380265e-1 1.811690822542e-1 5.060165004113e-1 4.761835334147e-2 3.074217591536e-2 3.629948845432e-3 3.633143364582e-2 4.655520684401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978158955904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864038549064e-1 5.905520643558e-1 3.857634527237e-1 5.600634984088e-1 4.156119767353e-1 5.476953249692e-1 2.942557050071e-1 5.183814297423e-1 4.712836273284e-2 6.092876246406e-2 6.713309369820e-2 5.068802899508e-2 5.355340116530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996242973040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020608587868e-1 5.798003515113e-1 4.019745963937e-1 5.948266363226e-1 3.944389050633e-1 5.323861946918e-1 2.942694411062e-1 5.154264182082e-1 5.137846861994e-2 5.799215422875e-2 5.848580181065e-2 5.856637367025e-2 5.463677262663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019027517013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009492959298e-1 5.041539929502e-1 4.947383517582e-1 7.512992810339e-1 4.499477950907e-1 4.498299899698e-1 1.934847389525e-1 5.137881194454e-1 4.524857667814e-2 2.441272244100e-2 8.191730514338e-3 3.556230408841e-2 4.742061816072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995289766881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858702055785e-1 5.152991280044e-1 4.528657201138e-1 7.538627450188e-1 4.500871969428e-1 4.934065534042e-1 1.782697621823e-1 5.030161816176e-1 4.671777374391e-2 3.168357091523e-2 3.687756014432e-3 3.352426254748e-2 4.699891079792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975344156726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838242901437e-1 5.925554419615e-1 3.990379238307e-1 5.595929286170e-1 3.940746061941e-1 5.415803418510e-1 2.980195382638e-1 5.272656166213e-1 4.822805141083e-2 5.825553950602e-2 6.775908440075e-2 5.333290118411e-2 5.181789274097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027888893916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029551262652e-1 5.079486367261e-1 4.382554455561e-1 7.665885041889e-1 5.065012734606e-1 5.163492081870e-1 1.774451072789e-1 4.518667375526e-1 4.856656369759e-2 3.147060731819e-2 1.022242939997e-2 2.358157904964e-2 4.613767523511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994488712885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782814207779e-1 5.176394276398e-1 4.561219214747e-1 7.447197868304e-1 4.398289548404e-1 5.055809991126e-1 1.873187415372e-1 4.985696418728e-1 4.976252508461e-2 3.553085720215e-2 3.371667454727e-3 3.249911086156e-2 4.526365819591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990705975384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787333361832e-1 5.184771455366e-1 4.491930567573e-1 7.520632811934e-1 4.449700682903e-1 5.020849753971e-1 1.780640401349e-1 5.038243764196e-1 4.754160069991e-2 3.306289203696e-2 3.323486725192e-3 3.298520722321e-2 4.638250878600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034088907574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.171877827970e-1 4.972529603790e-1 4.721762000558e-1 7.478567382961e-1 4.810534702866e-1 4.891921469599e-1 2.022931981432e-1 4.671731402271e-1 4.804047288337e-2 2.657209915986e-2 1.295548556048e-2 2.763240009112e-2 4.470281273473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984217917434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819428993860e-1 5.889054917548e-1 3.930053591279e-1 5.835908592884e-1 3.930278303206e-1 5.365722616875e-1 3.029960275618e-1 5.161411532350e-1 5.057244205910e-2 6.201670630567e-2 5.915727919787e-2 5.950138691979e-2 5.678822058969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021363597376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038978728716e-1 5.037951379956e-1 4.751663273448e-1 7.560393522912e-1 4.580813496743e-1 4.675703937463e-1 1.877429772514e-1 5.067380978580e-1 4.574404961822e-2 2.631251748042e-2 6.518274046816e-3 3.530815827449e-2 4.844908892304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018159732323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971156917133e-1 5.061404001289e-1 4.677224111273e-1 7.524870029341e-1 4.488509957012e-1 4.914787741985e-1 1.960994082310e-1 4.958148635930e-1 4.791634739441e-2 3.038355634855e-2 6.917111617777e-3 3.138477729738e-2 4.584839203758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011389427506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919241000659e-1 5.095152115252e-1 4.595542942483e-1 7.517641418442e-1 4.464025660555e-1 4.953699932244e-1 1.962190778194e-1 4.970306745385e-1 4.796894047474e-2 3.056281138291e-2 7.388525121954e-3 3.146416607827e-2 4.622492512614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993175187455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963145623240e-1 5.804715937169e-1 3.977567333192e-1 5.896438603331e-1 3.989319149173e-1 4.763605738984e-1 2.996644292312e-1 5.657704969317e-1 5.425109877449e-2 5.128220662740e-2 6.482341396999e-2 6.587021467169e-2 5.203408873920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995598869013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063148675287e-1 5.766773350381e-1 4.020694132090e-1 5.962852816603e-1 4.055493244003e-1 4.711524878940e-1 2.971876848250e-1 5.555487812994e-1 5.480754417714e-2 5.194529652711e-2 6.307345923689e-2 6.421295539566e-2 5.077443782147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008401882164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924728193405e-1 5.096221626498e-1 4.582292440421e-1 7.514928388230e-1 4.440135261344e-1 4.974787091110e-1 1.950221614192e-1 4.958390301861e-1 4.855083344814e-2 3.210021252809e-2 6.529876590622e-3 3.110878299666e-2 4.594168489410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014482673792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897752838983e-1 5.124014642974e-1 4.667778727234e-1 7.556502173711e-1 4.427836424098e-1 4.794209391908e-1 1.841968673080e-1 5.212610425110e-1 4.609613329551e-2 2.626532619661e-2 5.113135663708e-3 3.576373749873e-2 4.897701142773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998853016498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758608752701e-1 5.201726380437e-1 4.325058489504e-1 7.562373270706e-1 4.485269784621e-1 5.115219064519e-1 1.795357798560e-1 5.067736519256e-1 4.716865945385e-2 3.423906908923e-2 2.609405730556e-3 3.517175188124e-2 4.852912431235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039483201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757315108327e-1 5.204777923045e-1 4.454115639339e-1 7.521098466399e-1 4.440011343120e-1 5.006392666519e-1 1.810855728064e-1 5.082345889248e-1 4.672184396770e-2 3.382119527577e-2 3.335501570172e-3 3.497156179627e-2 4.849810418515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016723871172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955984409880e-1 5.079871727551e-1 4.645108234788e-1 7.630318797101e-1 4.451421271755e-1 4.811333119673e-1 1.808234614134e-1 5.167148260430e-1 4.612639886168e-2 2.680866439685e-2 4.827260018177e-3 3.524104766736e-2 4.877845669634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994895398213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763344783210e-1 5.203809250821e-1 4.463163899513e-1 7.525949582445e-1 4.443042609150e-1 5.078259146111e-1 1.777528904603e-1 5.043861976851e-1 4.832852730151e-2 3.410013081011e-2 2.411867934817e-3 3.327542030965e-2 4.688343658698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993564406742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759184854953e-1 5.197045600634e-1 4.461740108240e-1 7.511004838415e-1 4.376829626956e-1 5.035532664545e-1 1.801503516901e-1 5.141087177279e-1 4.756656158867e-2 3.331374241328e-2 2.771200179340e-3 3.395366873764e-2 4.756639503094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996579050397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795635553354e-1 5.170948131050e-1 4.473389873515e-1 7.626731848817e-1 4.428003060977e-1 5.021431515136e-1 1.738918041287e-1 5.068883241285e-1 4.700577969253e-2 3.310666224636e-2 2.058646629548e-3 3.466842958911e-2 4.734540569750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997748151591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810717471061e-1 5.172251411634e-1 4.444412154198e-1 7.620253714950e-1 4.446115990532e-1 5.066195424727e-1 1.709420890310e-1 5.073821973511e-1 4.686877120864e-2 3.276291056634e-2 1.641598796332e-3 3.433660162496e-2 4.781936630298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020301336645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973150266597e-1 5.066551886452e-1 4.661465328827e-1 7.611620426830e-1 4.546564834918e-1 5.028382537534e-1 1.817412184968e-1 4.854132508107e-1 4.987944967555e-2 3.481919254475e-2 5.347357028836e-3 2.863836342796e-2 4.568897654427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993505897608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763828011649e-1 5.187749355555e-1 4.357283416817e-1 7.528680424297e-1 4.544613814038e-1 5.123288917372e-1 1.810596573955e-1 4.971609281232e-1 4.721616104841e-2 3.581235570724e-2 3.041794183169e-3 3.144422809385e-2 4.722637908388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017169690452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991887914497e-1 5.058216218452e-1 4.540802614268e-1 7.494019254511e-1 4.814269517721e-1 5.068639288888e-1 1.920150427071e-1 4.671813553704e-1 4.758850190963e-2 3.284539685382e-2 7.285884636957e-3 2.768318954026e-2 4.578683859969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997154606023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021118951168e-1 5.796989371716e-1 3.924049846267e-1 6.073811933296e-1 3.951898433848e-1 5.084099680988e-1 2.914476643818e-1 5.391668152806e-1 5.995797541557e-2 6.398831209741e-2 5.330350179728e-2 5.436316108527e-2 4.973035423679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016672635830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923488251135e-1 5.115692667985e-1 4.648844372421e-1 7.477541737766e-1 4.668030115129e-1 5.005897066522e-1 1.898419349830e-1 4.803790034826e-1 4.811761564137e-2 3.381462813281e-2 7.111630648157e-3 2.702417588682e-2 4.643422595961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983594857036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927104505046e-1 5.852612324045e-1 4.126482995987e-1 5.676316370020e-1 3.956254750087e-1 5.039759966841e-1 2.951720048117e-1 5.501634407160e-1 5.319214682925e-2 5.096872839956e-2 6.599050834292e-2 6.364398288767e-2 4.661095384671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994900855128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.050900065658e-1 5.783863764701e-1 4.039060621223e-1 5.992896156876e-1 3.955900693821e-1 5.070640675687e-1 2.889366362084e-1 5.385752363341e-1 5.719909903603e-2 5.955192715444e-2 5.734762337060e-2 5.565831522154e-2 4.830582000651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016737559124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989745507166e-1 5.051137711483e-1 4.577047415758e-1 7.487867357155e-1 4.849759397452e-1 5.030122176572e-1 1.944665251792e-1 4.629962368109e-1 4.726937245655e-2 3.258680559067e-2 8.255275804863e-3 2.735250697286e-2 4.524287975013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994256471602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836193158645e-1 5.163337551836e-1 4.506522125652e-1 7.592791147889e-1 4.449553902998e-1 5.005211657377e-1 1.728935695861e-1 5.054613419561e-1 4.717162476485e-2 3.150415522213e-2 2.514622521051e-3 3.222891662257e-2 4.712128648982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992562358748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783514834840e-1 5.183651447418e-1 4.371002115364e-1 7.520600648121e-1 4.507149257430e-1 5.076315872480e-1 1.813359530868e-1 5.032917646066e-1 4.607801328458e-2 3.307888141620e-2 3.181235167568e-3 3.278876345789e-2 4.858433016301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995019492881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794230564243e-1 5.186980292072e-1 4.404233736297e-1 7.508536332159e-1 4.547284248513e-1 5.053121602456e-1 1.795078605646e-1 5.019870053036e-1 4.581264954922e-2 3.347146254327e-2 3.429448945694e-3 3.270779869484e-2 4.866458970586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994493286633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782787623637e-1 5.184498714191e-1 4.487252777064e-1 7.551234053448e-1 4.422127390202e-1 5.069854802781e-1 1.770062472085e-1 5.031641648496e-1 4.820303964953e-2 3.375383296631e-2 2.617165686956e-3 3.332549369733e-2 4.664780644231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994741598822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849023305533e-1 5.155399040716e-1 4.501136099972e-1 7.632211860838e-1 4.479292770523e-1 4.969157456405e-1 1.706259898082e-1 5.045478466206e-1 4.654780896521e-2 3.220730613734e-2 2.126018862930e-3 3.240441265076e-2 4.766016237828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995215828695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823735961962e-1 5.167449904605e-1 4.457599466234e-1 7.607708854413e-1 4.484941603869e-1 5.058574467978e-1 1.714531281216e-1 5.029719642620e-1 4.742399129477e-2 3.226738973573e-2 1.712715982236e-3 3.216174849490e-2 4.722386489812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994753494124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810790673003e-1 5.167309812137e-1 4.489558433308e-1 7.570162148400e-1 4.472785215975e-1 5.022381267226e-1 1.771693625886e-1 5.011307312224e-1 4.764526352133e-2 3.268311989528e-2 2.657674417414e-3 3.357528494603e-2 4.659330252759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019169069553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001894727469e-1 5.064971518843e-1 4.798211730814e-1 7.550705235612e-1 4.500143492460e-1 4.658889229341e-1 1.854040571034e-1 5.142765025024e-1 4.540981641137e-2 2.520386764164e-2 5.930928147407e-3 3.657568963018e-2 4.888661466257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996853406481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785941208102e-1 5.186217681116e-1 4.444691009311e-1 7.558558444763e-1 4.488847474449e-1 5.060773345227e-1 1.775688606997e-1 5.022821078629e-1 4.815229793126e-2 3.355330515260e-2 2.561331215238e-3 3.359124111711e-2 4.664134620596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994972912368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823483278534e-1 5.164654929175e-1 4.509016269407e-1 7.586442298067e-1 4.439887871311e-1 5.007814857301e-1 1.755161455699e-1 5.027764243243e-1 4.784743225440e-2 3.343468368749e-2 2.668043971963e-3 3.304269584120e-2 4.655753633939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019583294352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005579962486e-1 5.061165783878e-1 4.537604451644e-1 7.568957260264e-1 4.830543934979e-1 4.987204064730e-1 1.857668894027e-1 4.733962130575e-1 4.698942821714e-2 3.308988526003e-2 6.352905091160e-3 2.804659795816e-2 4.683582956697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993691899264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970997572167e-1 5.839576392561e-1 3.917072964863e-1 5.878832294014e-1 4.101925592124e-1 5.366525007432e-1 2.923683587496e-1 5.104386631624e-1 4.930964705879e-2 6.289473382383e-2 5.930955790110e-2 5.653676461095e-2 5.534119164086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997068239028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745017597298e-1 5.205526189158e-1 4.494999958337e-1 7.567833653303e-1 4.437709886270e-1 4.991981901545e-1 1.804092002559e-1 5.057942843483e-1 4.761083956626e-2 3.409455256396e-2 2.426235875168e-3 3.521754481358e-2 4.720866301325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008222061976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892757105656e-1 5.135400261402e-1 4.743339218376e-1 7.540882276414e-1 4.430627241486e-1 4.671033834331e-1 1.843348119115e-1 5.209417109463e-1 4.574365908113e-2 2.519196281217e-2 6.259810347280e-3 3.543810824757e-2 4.890800486332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972901200869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937496188577e-1 5.873244672400e-1 4.010581960032e-1 5.744751123965e-1 3.850185854083e-1 5.423204891597e-1 2.844683811114e-1 5.272585259536e-1 5.000040160579e-2 5.570540044342e-2 6.320036417870e-2 5.726389251003e-2 5.105776600021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036142773183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.175595867481e-1 4.966163284756e-1 4.728792807121e-1 7.678731536824e-1 4.710127255442e-1 4.709761413058e-1 1.837511094838e-1 4.953244148362e-1 4.617610104611e-2 2.680095955953e-2 9.425950881498e-3 2.944974130874e-2 4.829727959884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022178318947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940267848587e-1 5.099889628805e-1 4.487098589694e-1 7.693979549444e-1 4.723122547757e-1 4.996433049994e-1 1.753371253892e-1 4.870826140114e-1 4.723120749473e-2 3.652218656109e-2 5.137153680297e-3 2.881069336160e-2 4.797821701997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006466473813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818605506499e-1 5.146011149628e-1 4.437367459765e-1 7.730228862230e-1 4.525292333066e-1 5.005914929235e-1 1.730373088869e-1 5.008991396620e-1 4.661005641695e-2 3.432919530906e-2 1.653771044032e-3 3.575746168085e-2 4.783751677130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000153534431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800477621413e-1 5.161832772597e-1 4.483553378606e-1 7.530800131091e-1 4.543350128913e-1 4.975817097069e-1 1.837726482309e-1 4.990471036262e-1 4.657239900357e-2 3.500728986753e-2 3.378807114797e-3 3.546670248326e-2 4.732547113559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993132088570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773399362682e-1 5.198461773806e-1 4.468114401498e-1 7.504068948946e-1 4.422933047478e-1 5.082361977333e-1 1.797667234009e-1 5.022967168961e-1 4.914676548644e-2 3.375429615570e-2 2.482370527190e-3 3.439125991704e-2 4.636000501259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983465044860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898861919634e-1 5.860848311630e-1 3.850454069199e-1 5.933501191261e-1 3.906571227731e-1 5.477182306410e-1 2.880309396809e-1 5.213241959353e-1 5.073651698757e-2 6.106216376151e-2 5.807882299458e-2 5.666827946663e-2 5.482222344709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983190301677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942101174456e-1 5.857004822543e-1 3.923050297860e-1 5.761300041275e-1 3.945136378331e-1 5.453688953358e-1 2.924382874603e-1 5.207969529911e-1 5.014742667600e-2 5.946189826587e-2 6.532897826037e-2 5.512152891575e-2 5.166706232515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014937988114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926381184166e-1 5.111386806292e-1 4.750870802342e-1 7.613827553121e-1 4.456975727715e-1 4.674925729157e-1 1.817638941336e-1 5.186945784556e-1 4.619194962070e-2 2.515164493082e-2 5.614770261442e-3 3.532546537775e-2 4.875890505499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996095563094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798214372506e-1 5.175734413788e-1 4.478805071925e-1 7.553410088459e-1 4.477556022189e-1 5.036570664388e-1 1.777913587714e-1 5.025146416858e-1 4.778520889885e-2 3.310036383302e-2 2.537381717018e-3 3.375537434952e-2 4.658217051317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997291472300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804456933339e-1 5.177764074101e-1 4.421878750298e-1 7.588113567167e-1 4.447172311186e-1 5.069115413315e-1 1.748406683361e-1 5.081832679113e-1 4.711056759064e-2 3.288641234554e-2 1.954330350631e-3 3.332617631164e-2 4.813994451317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011593992238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915138755008e-1 5.107917294629e-1 4.424835918136e-1 7.547875068795e-1 4.709779030546e-1 5.123823118940e-1 1.839835201332e-1 4.833151048738e-1 4.794234724128e-2 3.336043221155e-2 5.217655186109e-3 2.794574350785e-2 4.689227047866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994968074003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786594368168e-1 5.186021615732e-1 4.491225907216e-1 7.536952572320e-1 4.405476316434e-1 5.080728634329e-1 1.773925013783e-1 5.043890437779e-1 4.852412766074e-2 3.369472722630e-2 2.682330512514e-3 3.319920194885e-2 4.638620007824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993835149527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823347837038e-1 5.172927011725e-1 4.411558104272e-1 7.507873957995e-1 4.547160843891e-1 5.033121007071e-1 1.794880073627e-1 5.013889092293e-1 4.565797623938e-2 3.312081710091e-2 3.583111712232e-3 3.249558074365e-2 4.850187093940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976289831357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921928864179e-1 5.868480513760e-1 4.295043531970e-1 5.507072688666e-1 3.881072651027e-1 4.965321111760e-1 2.972261169094e-1 5.581988134505e-1 5.055971865876e-2 4.460978717965e-2 7.120867556898e-2 6.397111917642e-2 4.662366427758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017464002222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934370213299e-1 5.110181410877e-1 4.646330096819e-1 7.534268457682e-1 4.660019598816e-1 4.983388427113e-1 1.863879424461e-1 4.824068830671e-1 4.754947866977e-2 3.217195930426e-2 7.207711459938e-3 2.818138614673e-2 4.670282066778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998077213352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767789107761e-1 5.195169003587e-1 4.456579592886e-1 7.599445295932e-1 4.443263702955e-1 5.057947137144e-1 1.748999132021e-1 5.070132862752e-1 4.770923653311e-2 3.454340995176e-2 1.815484614899e-3 3.257281252881e-2 4.750368621916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002054296278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809760179681e-1 5.157374126341e-1 4.513889887226e-1 7.632960093376e-1 4.434943752244e-1 5.023313661863e-1 1.774467995183e-1 5.028117649705e-1 4.798828539222e-2 3.483786226675e-2 2.584183378626e-3 3.291107138969e-2 4.625015928934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995932007843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776330982865e-1 5.182369628617e-1 4.403802933427e-1 7.527540997705e-1 4.517932962405e-1 5.093185757472e-1 1.810497499675e-1 4.988618365714e-1 4.752230504957e-2 3.564820483768e-2 3.120102173511e-3 3.264495734392e-2 4.696852565010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019417153769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954443187076e-1 5.073257667215e-1 4.638618221087e-1 7.678941793921e-1 4.491347711130e-1 5.033012318145e-1 1.794209208372e-1 4.895014616146e-1 4.955057041453e-2 3.342653914059e-2 5.688378279262e-3 2.918945956481e-2 4.567773406024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001969532112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830353177085e-1 5.160331818521e-1 4.526190399905e-1 7.627784858697e-1 4.403282714079e-1 5.065768170795e-1 1.721065508691e-1 5.025737437943e-1 4.936841185238e-2 3.663154674522e-2 1.724229813398e-3 3.277121825063e-2 4.542271687852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997308288160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765702687213e-1 5.191798823787e-1 4.459163133463e-1 7.584035836221e-1 4.463014491239e-1 5.029936588599e-1 1.754234747708e-1 5.072275355123e-1 4.703620035502e-2 3.565993204743e-2 2.146914878077e-3 3.274933590563e-2 4.769973863866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015361759850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914488200666e-1 5.110889242971e-1 4.459656075945e-1 7.562944368194e-1 4.770601670373e-1 5.090582187074e-1 1.835652760897e-1 4.789683960024e-1 4.781626865267e-2 3.383409297103e-2 5.917194665219e-3 2.728078742010e-2 4.706356952683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998615559201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811202058578e-1 5.171863817959e-1 4.438145787691e-1 7.620141404781e-1 4.477924611807e-1 5.037507705869e-1 1.739743791814e-1 5.052520151323e-1 4.667518072421e-2 3.348649869046e-2 1.939386187003e-3 3.344867354184e-2 4.816088707469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998263317600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822563343947e-1 5.159798458250e-1 4.430701666208e-1 7.631229224925e-1 4.505804513308e-1 5.044409745946e-1 1.722982844280e-1 5.038379321553e-1 4.690127173826e-2 3.325586690452e-2 1.980753181455e-3 3.306936743850e-2 4.746914649522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998565185556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803642825777e-1 5.171168432735e-1 4.457791839040e-1 7.568681905383e-1 4.416402500704e-1 5.052525544520e-1 1.782982476220e-1 5.093376447474e-1 4.773452629466e-2 3.213579290716e-2 2.437873428944e-3 3.439692511945e-2 4.720287062054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989577801456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912461879399e-1 5.860627629430e-1 3.984208364178e-1 5.933455728840e-1 3.834359565088e-1 5.392381401913e-1 2.908133750477e-1 5.229938560080e-1 5.156472433626e-2 5.916716437201e-2 5.803694030267e-2 6.094836940609e-2 5.430391509881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974029588573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927325092129e-1 5.873368495606e-1 3.788458570596e-1 5.771454270132e-1 4.026333659741e-1 5.528178483755e-1 2.844875858148e-1 5.220287950435e-1 4.827201139137e-2 6.082850447356e-2 6.419958780397e-2 5.019789872286e-2 5.250334812678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015351013055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913008096327e-1 5.102744365957e-1 4.626729689914e-1 7.676395011165e-1 4.483089844212e-1 4.797374611009e-1 1.770912540649e-1 5.171751818614e-1 4.647397898481e-2 2.652942569877e-2 4.230161739650e-3 3.446242189787e-2 4.945442694972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996205724186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761024439223e-1 5.194574151190e-1 4.511714697266e-1 7.527726223624e-1 4.444983630601e-1 4.989109288919e-1 1.796887137076e-1 5.071316458813e-1 4.735508517046e-2 3.480714516494e-2 2.695268815210e-3 3.455973579015e-2 4.705488657430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022352576637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011961984789e-1 5.056018827244e-1 4.620777863746e-1 7.659446365203e-1 4.566618698828e-1 4.799551447063e-1 1.757168195211e-1 5.114344044034e-1 4.630365036242e-2 2.687887700927e-2 3.693814068544e-3 3.688310701284e-2 5.000438557199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016221089583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979951148839e-1 5.077939409865e-1 4.428909119567e-1 7.657089470518e-1 4.687426194549e-1 5.103586380197e-1 1.758008737817e-1 4.848667107871e-1 4.871751929771e-2 3.336560354637e-2 3.642168988074e-3 2.929821469136e-2 4.703982613696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997564441136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790072637638e-1 5.175892776725e-1 4.486449903446e-1 7.613912256107e-1 4.391836608824e-1 5.061027442335e-1 1.762582462124e-1 5.053123215344e-1 4.855854149154e-2 3.431596211589e-2 2.181688387811e-3 3.285269264909e-2 4.616582623764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998233294284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793191928077e-1 5.176908853194e-1 4.405136245494e-1 7.631831659052e-1 4.493464170318e-1 5.049561503034e-1 1.723999330482e-1 5.070469361211e-1 4.676849855317e-2 3.460388725792e-2 1.727318847800e-3 3.257447039076e-2 4.810281414787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986224644178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871160725292e-1 5.856113455693e-1 4.045308891183e-1 5.916863577135e-1 3.839010792815e-1 5.327164683430e-1 2.973586580667e-1 5.188025280144e-1 5.202306495567e-2 5.920975075918e-2 5.808066727870e-2 6.078817974083e-2 5.439958280812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014113731356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965555531544e-1 5.076280772825e-1 4.507379388767e-1 7.551593386402e-1 4.676871168493e-1 5.029548725337e-1 1.842760425341e-1 4.864823909609e-1 4.743444278637e-2 3.289760365037e-2 5.151969022939e-3 2.960989681963e-2 4.753848824514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992406951312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769764697323e-1 5.196869492110e-1 4.415645715321e-1 7.529839913697e-1 4.451729171930e-1 5.088229984679e-1 1.787281664334e-1 5.051848611518e-1 4.800234376187e-2 3.323472774598e-2 2.627371274907e-3 3.265456570912e-2 4.676701772845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992761858325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768090354410e-1 5.187178644363e-1 4.500865014454e-1 7.540410747613e-1 4.363961241279e-1 5.014250990835e-1 1.799378713510e-1 5.121195398045e-1 4.783227838551e-2 3.233701258301e-2 2.698823912187e-3 3.346242807752e-2 4.689820491618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016943746989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974716637384e-1 5.077588102335e-1 4.458508957414e-1 7.516819425653e-1 4.834572626610e-1 5.076048556141e-1 1.892083916949e-1 4.727768092079e-1 4.717244651442e-2 3.379275059557e-2 7.263003440806e-3 2.615672825429e-2 4.674818672722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979510817838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909965601493e-1 5.855076547537e-1 3.840349019189e-1 5.671219513055e-1 4.130498298263e-1 5.466278310371e-1 2.994181515480e-1 5.125330090308e-1 4.796142825944e-2 6.197211506172e-2 6.795892804386e-2 5.077277861928e-2 5.155567828426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015462044951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943313163443e-1 5.097315450385e-1 4.656245647932e-1 7.616357613414e-1 4.462197314195e-1 4.793325985034e-1 1.781506759580e-1 5.186479732982e-1 4.656637590264e-2 2.613116131290e-2 4.738938937029e-3 3.550990222148e-2 4.884149988043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997681089558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781553050761e-1 5.188512421292e-1 4.428632752791e-1 7.546866396879e-1 4.423975769352e-1 5.079639706796e-1 1.803576264301e-1 5.057498968316e-1 4.827582307743e-2 3.349031599143e-2 2.767509486454e-3 3.501556679146e-2 4.710634116208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994657089692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788634464861e-1 5.184649835376e-1 4.450368668438e-1 7.602312685088e-1 4.475306286517e-1 5.070127239613e-1 1.724672917105e-1 5.037090348241e-1 4.756735492425e-2 3.230170297250e-2 1.842961753238e-3 3.252690908476e-2 4.710191643317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999458243402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821435498944e-1 5.164416030085e-1 4.491486356578e-1 7.589837521267e-1 4.482540697931e-1 4.997758514451e-1 1.777764771754e-1 5.035333132854e-1 4.669770612861e-2 3.260206063430e-2 2.874483963062e-3 3.345685977620e-2 4.776988051338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999376041391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816937435068e-1 5.160681870765e-1 4.540562000436e-1 7.548766093617e-1 4.435026747602e-1 4.955748344573e-1 1.803898614868e-1 5.077177468592e-1 4.721468207955e-2 3.245330501086e-2 3.615933217547e-3 3.511082030686e-2 4.710144322439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018126764283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965716353627e-1 5.073190695722e-1 4.840906640768e-1 7.496000557748e-1 4.478799645157e-1 4.610181834125e-1 1.915468532253e-1 5.182979755221e-1 4.520499377622e-2 2.484827356362e-2 7.321497604037e-3 3.624147180962e-2 4.818612606756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993600168286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797096103541e-1 5.182814696971e-1 4.404736787505e-1 7.502530239036e-1 4.483696267990e-1 5.044154651655e-1 1.796942275525e-1 5.073496749260e-1 4.608064142490e-2 3.278409457023e-2 2.909549122772e-3 3.428450331841e-2 4.899460270133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994754880999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811268837228e-1 5.174138781028e-1 4.478348475734e-1 7.601717024069e-1 4.428735663677e-1 5.050846917737e-1 1.719208660035e-1 5.065956823235e-1 4.780599121900e-2 3.225421983192e-2 2.034633297894e-3 3.278839506511e-2 4.684952331112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998236488859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814689600395e-1 5.161459641030e-1 4.527926492830e-1 7.581043572867e-1 4.460775951548e-1 4.996669123972e-1 1.777422102064e-1 5.026311877207e-1 4.772775566060e-2 3.202937318616e-2 3.036816313824e-3 3.441804905169e-2 4.639465845542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997472503158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827361637058e-1 5.162338797665e-1 4.463746714132e-1 7.588427685574e-1 4.459636355635e-1 5.026830358790e-1 1.759765161221e-1 5.064916155772e-1 4.708962991832e-2 3.168340203078e-2 2.998389635486e-3 3.311883781101e-2 4.727995717751e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997824016366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214632636961e0 4.008724521461e-1 1.176569533563e0 1.137048831621e0 1.875460482551e0 1.408683228342e-1 7.549851406379e-2 -7.068310507787e-2 5.189449682056e-3 1.676258310904e-2 1.248501572593e-2 9.579775436334e-3 3.539523751864e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991781008192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213141039114e0 4.013066960060e-1 1.692053352902e0 1.130505201634e0 1.356450266356e0 -1.357860831399e-2 7.483880059931e-2 8.960345379113e-2 4.008137351808e-3 1.126369281358e-2 1.260315138618e-2 1.475810171206e-2 4.827722839783e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977303293892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.191011375757e0 4.141222383430e-1 1.694398823189e0 1.129248390255e0 1.332749916177e0 -9.660345608285e-3 7.741829546425e-2 9.992336547053e-2 3.932783333799e-3 1.145316168911e-2 1.297465534758e-2 1.512311458405e-2 4.607519889976e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993190806874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207559299319e0 4.047510027180e-1 1.165127993812e0 1.142102452688e0 1.872145027621e0 1.445078724669e-1 7.711149368835e-2 -6.808174693519e-2 5.141926588793e-3 1.720356064004e-2 1.242677833517e-2 9.757201562429e-3 3.437944368473e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996229825950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226627471363e0 3.944350556004e-1 1.693949905326e0 1.138543440308e0 1.350546180761e0 -1.522309189451e-2 7.399702570423e-2 8.657042637948e-2 3.949144571532e-3 1.106863795902e-2 1.243939630298e-2 1.464478874967e-2 4.681444819725e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987047991476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205746925324e0 4.051849185640e-1 1.693007586291e0 1.127166052539e0 1.346875441770e0 -1.111930160266e-2 7.675798087105e-2 9.542266221151e-2 4.185032621133e-3 1.124817952921e-2 1.292819186610e-2 1.482803566720e-2 4.816285823888e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996286003177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229431719032e0 3.932179401417e-1 1.172124723168e0 1.140984720654e0 1.869242153826e0 1.388770668820e-1 7.381150766931e-2 -6.821946463678e-2 4.987659080816e-3 1.642911586650e-2 1.258066550335e-2 9.112381615494e-3 3.705814374839e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994226908230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219587685466e0 4.001258086259e-1 1.661237942926e0 1.124281420288e0 1.395122551238e0 -6.014121683711e-3 7.595858269390e-2 7.613923325602e-2 3.712021882032e-3 1.146962674111e-2 1.237416221362e-2 1.546964867113e-2 4.762345912565e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950447986986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157823669430e0 4.322431905498e-1 1.121057073870e0 1.113270549659e0 1.840119520198e0 1.909646625053e-1 8.786171705999e-2 -4.471734438464e-2 5.394503702645e-3 1.746749911339e-2 1.517295983992e-2 9.564227703458e-3 4.225757738577e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986785559453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207940661377e0 4.059611778626e-1 1.668899386820e0 1.123425137964e0 1.372208952245e0 -5.606463011392e-3 7.952625496910e-2 8.596031923520e-2 3.938424916288e-3 1.148799285284e-2 1.251881395790e-2 1.562878156892e-2 4.896118696052e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980977927190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204545885918e0 4.077192197107e-1 1.680425613943e0 1.117737562318e0 1.368444321586e0 -7.883676142299e-3 7.712256909934e-2 8.554631857497e-2 3.728049850716e-3 1.144285826684e-2 1.251500710461e-2 1.518496101019e-2 4.449235951102e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980964591151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198637942726e0 4.100322162342e-1 1.707356200055e0 1.115869936904e0 1.332533744711e0 -1.220033675213e-2 7.799473884487e-2 1.022869506689e-1 4.104357130267e-3 1.124485352347e-2 1.319370507563e-2 1.507110115606e-2 4.839180872704e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968511594476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184811268274e0 4.186568777447e-1 1.676551373597e0 1.115305978707e0 1.342707600410e0 -3.242030992123e-3 8.072531584581e-2 1.042033483817e-1 4.074941030522e-3 1.160282889311e-2 1.316385384617e-2 1.523938618297e-2 4.710852555234e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967681615017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180150950935e0 4.205504361272e-1 1.680762391626e0 1.110808433114e0 1.340196054126e0 -2.144431060563e-3 8.126698722596e-2 1.070737401123e-1 4.098002777533e-3 1.146616132331e-2 1.354965178959e-2 1.510644983745e-2 4.796787084092e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005118279153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240064029350e0 3.872443359199e-1 1.695505495392e0 1.148985899859e0 1.358943342037e0 -1.903428890068e-2 6.958081080476e-2 7.782158302986e-2 3.903635070623e-3 1.092989344661e-2 1.201513094493e-2 1.437995690795e-2 4.778455291167e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981182669310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204847635910e0 4.063514239016e-1 1.160551415782e0 1.127095936850e0 1.854891196098e0 1.566824266923e-1 7.921253035419e-2 -5.717043673999e-2 5.264339745074e-3 1.676593799431e-2 1.343262558909e-2 9.210898345257e-3 4.046738789459e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987228223279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212599862747e0 4.021927159081e-1 1.174245317033e0 1.129917316716e0 1.857419579963e0 1.507986889992e-1 7.495934940613e-2 -6.281013446814e-2 5.189615562320e-3 1.643169807723e-2 1.316238860127e-2 9.209364531235e-3 3.912460202985e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965273549583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175885083118e0 4.225706024813e-1 1.670129991939e0 1.122231441228e0 1.333113031743e0 2.161522879965e-3 8.115501627157e-2 1.086030766913e-1 4.239395841939e-3 1.160843807809e-2 1.361030053611e-2 1.512506400564e-2 4.840584768899e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.708943478592e-2" y3="-1.797885243407e-2" z3="4.454770000179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187182758803e0" y3="6.870222990341e-1" z3="-5.899747597668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153540081904e0" y3="2.129441857670e0" z3="-3.171688091142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.548071398869e-2" y3="2.881778459024e0" z3="6.230620671021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521184877833e0" y3="-6.299939424301e-3" z3="8.360798772109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276547002332e0" y3="6.819980385684e-1" z3="-2.085053693310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283795219053e0" y3="2.189450325826e0" z3="-1.313215637130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518254249434e0" y3="2.866662574479e0" z3="2.014129719343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957399640318e0" y3="1.730931170304e-2" z3="4.875779858964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714874949921e0" y3="7.211824232841e-1" z3="2.908981321771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691846318158e0" y3="2.142087954890e0" z3="5.819423778589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909258963752e0" y3="2.890248085286e0" z3="-1.630042161776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381468677123e0" y3="-1.257134604344e-2" z3="-3.321190109641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185505956287e0" y3="6.931275011790e-1" z3="-1.035536064738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209043415860e0" y3="2.145900587291e0" z3="-3.324656871097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404985427884e0" y3="2.879678262320e0" z3="3.557433593934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880735280963e0" y3="-1.619612559941e-2" z3="1.129629765607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650337779789e0" y3="6.876403880200e-1" z3="-2.203712846194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660616572949e0" y3="2.189806262111e0" z3="-9.286913580594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863686416866e0" y3="2.859611708541e0" z3="3.541962963005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229972378027e1" y3="-9.669201270413e-3" z3="1.947978034316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106443238062e1" y3="7.038402299746e-1" z3="2.101894311828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106255302367e1" y3="2.142615456026e0" z3="3.398848268504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227425348356e1" y3="2.861960116875e0" z3="3.825198973747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471846300853e1" y3="1.285520690628e-2" z3="-3.575182513543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351373958335e1" y3="6.935179920214e-1" z3="8.836579148424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347514330501e1" y3="2.153009130267e0" z3="-5.964063736238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474871102366e1" y3="2.900422782278e0" z3="-9.689763664335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724580524749e1" y3="-2.721766667614e-2" z3="-2.989213024651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594403439941e1" y3="7.379859798510e-1" z3="-3.657903192093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599720755905e1" y3="2.162739735469e0" z3="-8.818345630533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719661542126e1" y3="2.830416691341e0" z3="-2.153323533727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969627509333e1" y3="1.816297431203e-2" z3="3.957188738358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846842431253e1" y3="7.337484662387e-1" z3="-8.567318600568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842715565254e1" y3="2.110596792468e0" z3="-9.881529196813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965909157357e1" y3="2.867707803560e0" z3="-2.599098971629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.539277817274e-2" y3="4.239149527953e0" z3="3.063222099922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232321169709e0" y3="4.951479425883e0" z3="3.294891055268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232060461321e0" y3="6.379580309108e0" z3="4.704733830026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.145146306245e-3" y3="7.089732230451e0" z3="4.834647628694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495951976123e0" y3="4.273796488085e0" z3="3.802360278467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254292420661e0" y3="4.976079182946e0" z3="4.256207778528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238832058490e0" y3="6.374225112957e0" z3="4.647162379953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471248933142e0" y3="7.108092146437e0" z3="3.572279048982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937427181319e0" y3="4.289161800346e0" z3="2.291355710365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719166137513e0" y3="4.980312095495e0" z3="3.941929889408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727954004944e0" y3="6.401654244969e0" z3="3.219985023093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924064233605e0" y3="7.072023839384e0" z3="7.640966869485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387487736692e0" y3="4.244984003909e0" z3="2.541764355274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150516162892e0" y3="4.967790669173e0" z3="2.486085616492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164050475493e0" y3="6.389385743371e0" z3="1.683572010778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389043283560e0" y3="7.056388785441e0" z3="6.713041896369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842894176270e0" y3="4.262035740323e0" z3="5.213993462151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613596742820e0" y3="4.961923329084e0" z3="4.197614862730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609874358940e0" y3="6.367837698105e0" z3="2.815751571836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851272759625e0" y3="7.054050566344e0" z3="2.298739513911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229464307464e1" y3="4.257135157545e0" z3="5.278131234342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107100158739e1" y3="4.974501869052e0" z3="5.975529806336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105645249331e1" y3="6.394251529503e0" z3="4.547760836635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230488768336e1" y3="7.118036337107e0" z3="3.760593134953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475626291268e1" y3="4.303120490809e0" z3="2.859474906536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354324612633e1" y3="4.984162858854e0" z3="4.660508815637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354094753628e1" y3="6.397081765598e0" z3="4.722027887633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476989216789e1" y3="7.097083053357e0" z3="3.490399800297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721982549106e1" y3="4.263992677669e0" z3="8.832181540043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598589193925e1" y3="4.985247719179e0" z3="2.113078682564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597487970345e1" y3="6.386290173686e0" z3="2.275159976133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718403912442e1" y3="7.122165555479e0" z3="-9.213435834479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896444979e1" y3="4.266429816886e0" z3="1.396057003993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843799385373e1" y3="4.933104005397e0" z3="1.493381081594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848238115955e1" y3="6.375676838171e0" z3="-3.725633346043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968553491273e1" y3="7.102283463784e0" z3="3.244219218598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.319737016710e-2" y3="8.487487593567e0" z3="3.368978653777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230373985844e0" y3="9.219446260477e0" z3="3.219862031371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229498424559e0" y3="1.065370355497e1" z3="2.328444120046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.135921138476e-2" y3="1.137859267209e1" z3="7.825402814954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446312675120e0" y3="8.474229753372e0" z3="1.876196123943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198400568999e0" y3="9.169333063143e0" z3="-1.809374093919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221704977260e0" y3="1.064774281146e1" z3="-1.781254457563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489588667194e0" y3="1.136167282940e1" z3="5.579109314270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894699807252e0" y3="8.469296477391e0" z3="-3.483018701863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630254051538e0" y3="9.216596644970e0" z3="-2.177340965540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686737245348e0" y3="1.065799067644e1" z3="4.194233962894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913373165329e0" y3="1.133885055883e1" z3="1.914711043273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411810633674e0" y3="8.483642707095e0" z3="-2.412789561894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152427902387e0" y3="9.246291272280e0" z3="-3.665401124796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150129740982e0" y3="1.064828796086e1" z3="6.425527263907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360881773504e0" y3="1.131374620223e1" z3="2.416403252957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835589103871e0" y3="8.460546992357e0" z3="-1.705235462890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619150796300e0" y3="9.224108042736e0" z3="4.953668025042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612778571328e0" y3="1.059245988790e1" z3="1.716498217963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857256097296e0" y3="1.131177776043e1" z3="2.071293425485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232195591388e1" y3="8.455268758237e0" z3="3.134919638335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110979255866e1" y3="9.202659287797e0" z3="-2.870611934284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108177511296e1" y3="1.064454861606e1" z3="8.888409396726e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228250754868e1" y3="1.134649100827e1" z3="8.637311178795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479225228919e1" y3="8.496493415205e0" z3="1.003520214413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355614388185e1" y3="9.133252249374e0" z3="-2.446628404831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353506063536e1" y3="1.069287289473e1" z3="-2.564832768906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275274450e1" y3="1.137751940426e1" z3="2.640772256758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721216532910e1" y3="8.554211810544e0" z3="1.517702385678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598267745607e1" y3="9.235668411551e0" z3="7.919955556349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598636944429e1" y3="1.066372810881e1" z3="3.067756452643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722317471329e1" y3="1.133758630693e1" z3="1.139908614334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965990651438e1" y3="8.508371380212e0" z3="3.277980296687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842451011059e1" y3="9.225946979419e0" z3="2.554077011043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843001456712e1" y3="1.065116121788e1" z3="2.563645751472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967160400444e1" y3="1.136260450833e1" z3="2.633290751400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.677259412117e-3" y3="1.275660265993e1" z3="7.737744578184e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205393979500e0" y3="1.349920368876e1" z3="1.339857965274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226046742632e0" y3="1.490338773175e1" z3="3.054841770321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.439474388250e-2" y3="1.563312596884e1" z3="-3.469611661940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492467838391e0" y3="1.275474892827e1" z3="1.175674983247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260284657985e0" y3="1.344382293417e1" z3="-2.555534534022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283058674527e0" y3="1.491806726007e1" z3="-3.541922138322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494024094729e0" y3="1.562731550776e1" z3="6.582603040425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910966812959e0" y3="1.275271400689e1" z3="3.477191449675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688142472133e0" y3="1.346781879369e1" z3="2.600978213802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683269328624e0" y3="1.490452179088e1" z3="2.495910135449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914262895372e0" y3="1.560345982931e1" z3="3.319243222326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373069384561e0" y3="1.273859847321e1" z3="3.854856529990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147526840569e0" y3="1.345643517693e1" z3="4.055136209718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152282870524e0" y3="1.487568359236e1" z3="3.575091732767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378424486434e0" y3="1.554963583959e1" z3="2.197045248077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848910090925e0" y3="1.272382867418e1" z3="2.888856435990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600435520607e0" y3="1.344416602980e1" z3="3.290771655179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582796116438e0" y3="1.484618223398e1" z3="2.032538007594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806149499561e0" y3="1.556932397685e1" z3="-1.800620367634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229381413988e1" y3="1.273898630571e1" z3="2.977867965202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106606139342e1" y3="1.341817695602e1" z3="2.620489552567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109028331620e1" y3="1.482835791910e1" z3="-1.048035459972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233337125875e1" y3="1.556337352937e1" z3="2.708422214650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472796976034e1" y3="1.277514379744e1" z3="1.957086425561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352623805646e1" y3="1.346534356141e1" z3="2.901502362786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351923334193e1" y3="1.490009755614e1" z3="2.270697786464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000336933e1" y3="1.562793926221e1" z3="2.940236563063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724753026679e1" y3="1.277685313242e1" z3="-8.829326309020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595804261039e1" y3="1.352449546627e1" z3="-3.046579997590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599384909013e1" y3="1.494107871213e1" z3="3.041281039253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721876336680e1" y3="1.562180379056e1" z3="3.496989513627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968055394183e1" y3="1.278752971943e1" z3="2.465439485068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847399532391e1" y3="1.350588374090e1" z3="2.060522488849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846162747545e1" y3="1.490176338786e1" z3="2.754984920829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968903632400e1" y3="1.561393397697e1" z3="2.144241833877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.437907852499e-3" y3="1.709816803129e1" z3="-1.466601533185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229378060518e0" y3="1.776452519844e1" z3="2.459524089725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214364819388e0" y3="1.917363310561e1" z3="2.956360947471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.407786493646e-2" y3="1.986955390827e1" z3="2.194673384436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476777763491e0" y3="1.702906179017e1" z3="1.926607415694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270209639667e0" y3="1.776965898753e1" z3="1.204392667487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267781990248e0" y3="1.915158880875e1" z3="2.220022999702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509718166762e0" y3="1.986363173065e1" z3="2.361258833730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907405970306e0" y3="1.700480218356e1" z3="2.900633380771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707740334558e0" y3="1.772958368156e1" z3="3.205956738856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724103378327e0" y3="1.915617436168e1" z3="2.751395674446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951779445191e0" y3="1.987635032370e1" z3="1.926456817708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398284772587e0" y3="1.697564607800e1" z3="-1.257207531009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124721662418e0" y3="1.773046245369e1" z3="-3.792362865294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168603609595e0" y3="1.917434461082e1" z3="1.521472625248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387596544124e0" y3="1.985209534327e1" z3="1.018596483893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848767032687e0" y3="1.702929919447e1" z3="-4.595735536144e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641083672191e0" y3="1.773053153603e1" z3="5.086276977472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632881263088e0" y3="1.912818545179e1" z3="9.524986031656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861503374438e0" y3="1.983314985592e1" z3="1.320557781459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230161020494e1" y3="1.698284485574e1" z3="-2.961385880949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105947992674e1" y3="1.771766623249e1" z3="-5.024602222062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108122272841e1" y3="1.911923595499e1" z3="7.777952868089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231207693291e1" y3="1.984738098074e1" z3="1.012179947249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478962905782e1" y3="1.702451949903e1" z3="2.144932725527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358732254971e1" y3="1.773774842297e1" z3="-1.974364712902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354315443650e1" y3="1.917694733470e1" z3="3.592961850092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475406040370e1" y3="1.987541197249e1" z3="4.230325801343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722297756619e1" y3="1.703888747412e1" z3="4.024002419160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599627442447e1" y3="1.774349969191e1" z3="3.102167125705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600072892694e1" y3="1.916032505531e1" z3="1.316955598567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721361555785e1" y3="1.983705470910e1" z3="8.888081836145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968539824972e1" y3="1.704895716059e1" z3="2.967171636666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845204404094e1" y3="1.775276652861e1" z3="3.845814447688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844441544402e1" y3="1.916283651355e1" z3="2.780113380769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967371969113e1" y3="1.988120630020e1" z3="2.290008850890e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.128398643302e-1" y3="1.650626995171e1" z3="-1.496874839999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674411075872e0" y3="1.730616078435e1" z3="-1.339280271124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304427492833e1" y3="1.734408982316e1" z3="-1.494602549250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393104235291e0" y3="1.410767245442e1" z3="-1.555303090771e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042519474857e1" y3="1.509385637124e1" z3="-1.405203345802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658063501912e1" y3="1.321504112676e1" z3="-1.311740502103e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.173031513152e0" y3="9.812176648346e0" z3="-1.362890272751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.885991211270e0" y3="8.895881329811e0" z3="-1.565591091683e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353598475396e1" y3="9.911458610165e0" z3="-1.462315750614e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113448949414e0" y3="8.774109762697e0" z3="-1.532065919037e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042814755603e1" y3="8.750998892513e0" z3="-1.489176916958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788540670195e1" y3="6.753363831521e0" z3="-1.314178366882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.786938169561e0" y3="2.595231555959e0" z3="-1.532978767167e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491410566738e0" y3="2.633193186639e0" z3="-1.482892542942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398298791530e1" y3="2.644682077531e0" z3="-1.341476015781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304932349808e0" y3="1.478694244331e0" z3="-1.416744800542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.764205493329e0" y3="1.512903060401e0" z3="-1.403547181789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660035752930e1" y3="2.739687920711e-1" z3="-1.567703787277e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-.018,.0445;-1.1872,.687,-.059;-1.1535,2.1294,-.3172;.0355,2.8818,.0623;2.5212,-.0063,.0836;1.2765,.682,-.2085;1.2838,2.1895,-.1313;2.5183,2.8667,.2014;4.9574,.0173,.0488;3.7149,.7212,.0291;3.6918,2.1421,.0582;4.9093,2.8902,-.163;7.3815,-.0126,-.0332;6.1855,.6931,-.1036;6.209,2.1459,-.3325;7.405,2.8797,.0356;9.8807,-.0162,.113;8.6503,.6876,-.2204;8.6606,2.1898,-.0929;9.8637,2.8596,.3542;12.2997,-.0097,.1948;11.0644,.7038,.2102;11.0626,2.1426,.3399;12.2743,2.862,.3825;14.7185,.0129,-.0358;13.5137,.6935,.0884;13.4751,2.153,-.0596;14.7487,2.9004,-.0969;17.2458,-.0272,-.2989;15.944,.738,-.3658;15.9972,2.1627,-.0882;17.1966,2.8304,-.0215;19.6963,.0182,.0396;18.4684,.7337,-.0857;18.4272,2.1106,-.0988;19.6591,2.8677,-.2599;.0154,4.2391,.3063;-1.2323,4.9515,.3295;-1.2321,6.3796,.4705;-.0051,7.0897,.4835;2.496,4.2738,.3802;1.2543,4.9761,.4256;1.2388,6.3742,.4647;2.4712,7.1081,.3572;4.9374,4.2892,.2291;3.7192,4.9803,.3942;3.728,6.4017,.322;4.9241,7.072,.0764;7.3875,4.245,.2542;6.1505,4.9678,.2486;6.1641,6.3894,.1684;7.389,7.0564,.0671;9.8429,4.262,.5214;8.6136,4.9619,.4198;8.6099,6.3678,.2816;9.8513,7.0541,.2299;12.2946,4.2571,.5278;11.071,4.9745,.5976;11.0565,6.3943,.4548;12.3049,7.118,.3761;14.7563,4.3031,.2859;13.5432,4.9842,.4661;13.5409,6.3971,.4722;14.7699,7.0971,.349;17.2198,4.264,.0883;15.9859,4.9852,.2113;15.9749,6.3863,.2275;17.184,7.1222,-.0921;19.679,4.2664,.1396;18.438,4.9331,.1493;18.4824,6.3757,-.0373;19.6855,7.1023,.3244;-.0332,8.4875,.3369;-1.2304,9.2194,.322;-1.2295,10.6537,.2328;-.0214,11.3786,.0783;2.4463,8.4742,.1876;1.1984,9.1693,-.0181;1.2217,10.6477,-.1781;2.4896,11.3617,.0558;4.8947,8.4693,-.3483;3.6303,9.2166,-.2177;3.6867,10.658,.0419;4.9134,11.3389,.1915;7.4118,8.4836,-.2413;6.1524,9.2463,-.3665;6.1501,10.6483,.0643;7.3609,11.3137,.2416;9.8356,8.4605,-.1705;8.6192,9.2241,.0495;8.6128,10.5925,.1716;9.8573,11.3118,.2071;12.322,8.4553,.0313;11.1098,9.2027,-.2871;11.0818,10.6445,.0089;12.2825,11.3465,.0864;14.7923,8.4965,.1004;13.5561,9.1333,-.2447;13.5351,10.6929,-.2565;14.7728,11.3775,.0264;17.2122,8.5542,.1518;15.9827,9.2357,.0792;15.9864,10.6637,.0307;17.2232,11.3376,.114;19.6599,8.5084,.3278;18.4245,9.2259,.2554;18.43,10.6512,.2564;19.6716,11.3626,.2633;-.0057,12.7566,.0077;-1.2054,13.4992,.134;-1.226,14.9034,.0305;-.0144,15.6331,-.347;2.4925,12.7547,.1176;1.2603,13.4438,-.2556;1.2831,14.9181,-.3542;2.494,15.6273,.0658;4.911,12.7527,.3477;3.6881,13.4678,.2601;3.6833,14.9045,.2496;4.9143,15.6035,.3319;7.3731,12.7386,.3855;6.1475,13.4564,.4055;6.1523,14.8757,.3575;7.3784,15.5496,.2197;9.8489,12.7238,.2889;8.6004,13.4442,.3291;8.5828,14.8462,.2033;9.8061,15.5693,-.1801;12.2938,12.739,.2978;11.0661,13.4182,.262;11.0903,14.8284,-.1048;12.3334,15.5634,.0271;14.728,12.7751,.1957;13.5262,13.4653,.2902;13.5192,14.9001,.2271;14.77,15.6279,.294;17.2475,12.7769,-.0883;15.958,13.5245,-.0305;15.9938,14.9411,.3041;17.2188,15.6218,.3497;19.6806,12.7875,.2465;18.474,13.5059,.2061;18.4616,14.9018,.2755;19.689,15.6139,.2144;.0044,17.0982,-.1467;-1.2294,17.7645,.246;-1.2144,19.1736,.2956;.0241,19.8696,.2195;2.4768,17.0291,.1927;1.2702,17.7697,.1204;1.2678,19.1516,.222;2.5097,19.8636,.2361;4.9074,17.0048,.2901;3.7077,17.7296,.3206;3.7241,19.1562,.2751;4.9518,19.8764,.1926;7.3983,16.9756,-.1257;6.1247,17.7305,-.0379;6.1686,19.1743,.1521;7.3876,19.8521,.1019;9.8488,17.0293,-.0046;8.6411,17.7305,.0509;8.6329,19.1282,.0952;9.8615,19.8331,.1321;12.3016,16.9828,-.2961;11.0595,17.7177,-.0502;11.0812,19.1192,.0778;12.3121,19.8474,.1012;14.7896,17.0245,.2145;13.5873,17.7377,-.1974;13.5432,19.1769,.0359;14.7541,19.8754,.0423;17.223,17.0389,.4024;15.9963,17.7435,.3102;16.0007,19.1603,.1317;17.2136,19.8371,.0889;19.6854,17.049,.2967;18.452,17.7528,.3846;18.4444,19.1628,.278;19.6737,19.8812,.229;-.1128,16.5063,-1.4969;6.6744,17.3062,-1.3393;13.0443,17.3441,-1.4946;1.3931,14.1077,-1.5553;10.4252,15.0939,-1.4052;16.5806,13.215,-1.3117;1.173,9.8122,-1.3629;6.886,8.8959,-1.5656;13.536,9.9115,-1.4623;4.1134,8.7741,-1.5321;10.4281,8.751,-1.4892;17.8854,6.7534,-1.3142;-1.7869,2.5952,-1.533;5.4914,2.6332,-1.4829;13.983,2.6447,-1.3415;1.3049,1.4787,-1.4167;8.7642,1.5129,-1.4035;16.6004,.274,-1.5677;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="130">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.708943478592e-2" y3="-1.797885243407e-2" z3="4.454770000179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187182758803e0" y3="6.870222990341e-1" z3="-5.899747597668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153540081904e0" y3="2.129441857670e0" z3="-3.171688091142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.548071398869e-2" y3="2.881778459024e0" z3="6.230620671021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521184877833e0" y3="-6.299939424301e-3" z3="8.360798772109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276547002332e0" y3="6.819980385684e-1" z3="-2.085053693310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283795219053e0" y3="2.189450325826e0" z3="-1.313215637130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518254249434e0" y3="2.866662574479e0" z3="2.014129719343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.957399640318e0" y3="1.730931170304e-2" z3="4.875779858964e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714874949921e0" y3="7.211824232841e-1" z3="2.908981321771e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691846318158e0" y3="2.142087954890e0" z3="5.819423778589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909258963752e0" y3="2.890248085286e0" z3="-1.630042161776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381468677123e0" y3="-1.257134604344e-2" z3="-3.321190109641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185505956287e0" y3="6.931275011790e-1" z3="-1.035536064738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209043415860e0" y3="2.145900587291e0" z3="-3.324656871097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404985427884e0" y3="2.879678262320e0" z3="3.557433593934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880735280963e0" y3="-1.619612559941e-2" z3="1.129629765607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650337779789e0" y3="6.876403880200e-1" z3="-2.203712846194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660616572949e0" y3="2.189806262111e0" z3="-9.286913580594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.863686416866e0" y3="2.859611708541e0" z3="3.541962963005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229972378027e1" y3="-9.669201270413e-3" z3="1.947978034316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106443238062e1" y3="7.038402299746e-1" z3="2.101894311828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106255302367e1" y3="2.142615456026e0" z3="3.398848268504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227425348356e1" y3="2.861960116875e0" z3="3.825198973747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471846300853e1" y3="1.285520690628e-2" z3="-3.575182513543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351373958335e1" y3="6.935179920214e-1" z3="8.836579148424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347514330501e1" y3="2.153009130267e0" z3="-5.964063736238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474871102366e1" y3="2.900422782278e0" z3="-9.689763664335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724580524749e1" y3="-2.721766667614e-2" z3="-2.989213024651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594403439941e1" y3="7.379859798510e-1" z3="-3.657903192093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599720755905e1" y3="2.162739735469e0" z3="-8.818345630533e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719661542126e1" y3="2.830416691341e0" z3="-2.153323533727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969627509333e1" y3="1.816297431203e-2" z3="3.957188738358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846842431253e1" y3="7.337484662387e-1" z3="-8.567318600568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842715565254e1" y3="2.110596792468e0" z3="-9.881529196813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965909157357e1" y3="2.867707803560e0" z3="-2.599098971629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.539277817274e-2" y3="4.239149527953e0" z3="3.063222099922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232321169709e0" y3="4.951479425883e0" z3="3.294891055268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232060461321e0" y3="6.379580309108e0" z3="4.704733830026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.145146306245e-3" y3="7.089732230451e0" z3="4.834647628694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495951976123e0" y3="4.273796488085e0" z3="3.802360278467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254292420661e0" y3="4.976079182946e0" z3="4.256207778528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.238832058490e0" y3="6.374225112957e0" z3="4.647162379953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471248933142e0" y3="7.108092146437e0" z3="3.572279048982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937427181319e0" y3="4.289161800346e0" z3="2.291355710365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719166137513e0" y3="4.980312095495e0" z3="3.941929889408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727954004944e0" y3="6.401654244969e0" z3="3.219985023093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924064233605e0" y3="7.072023839384e0" z3="7.640966869485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387487736692e0" y3="4.244984003909e0" z3="2.541764355274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150516162892e0" y3="4.967790669173e0" z3="2.486085616492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164050475493e0" y3="6.389385743371e0" z3="1.683572010778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389043283560e0" y3="7.056388785441e0" z3="6.713041896369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842894176270e0" y3="4.262035740323e0" z3="5.213993462151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613596742820e0" y3="4.961923329084e0" z3="4.197614862730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609874358940e0" y3="6.367837698105e0" z3="2.815751571836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851272759625e0" y3="7.054050566344e0" z3="2.298739513911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229464307464e1" y3="4.257135157545e0" z3="5.278131234342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107100158739e1" y3="4.974501869052e0" z3="5.975529806336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105645249331e1" y3="6.394251529503e0" z3="4.547760836635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230488768336e1" y3="7.118036337107e0" z3="3.760593134953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475626291268e1" y3="4.303120490809e0" z3="2.859474906536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354324612633e1" y3="4.984162858854e0" z3="4.660508815637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354094753628e1" y3="6.397081765598e0" z3="4.722027887633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476989216789e1" y3="7.097083053357e0" z3="3.490399800297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721982549106e1" y3="4.263992677669e0" z3="8.832181540043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598589193925e1" y3="4.985247719179e0" z3="2.113078682564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597487970345e1" y3="6.386290173686e0" z3="2.275159976133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718403912442e1" y3="7.122165555479e0" z3="-9.213435834479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896444979e1" y3="4.266429816886e0" z3="1.396057003993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843799385373e1" y3="4.933104005397e0" z3="1.493381081594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848238115955e1" y3="6.375676838171e0" z3="-3.725633346043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968553491273e1" y3="7.102283463784e0" z3="3.244219218598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.319737016710e-2" y3="8.487487593567e0" z3="3.368978653777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230373985844e0" y3="9.219446260477e0" z3="3.219862031371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229498424559e0" y3="1.065370355497e1" z3="2.328444120046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.135921138476e-2" y3="1.137859267209e1" z3="7.825402814954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.446312675120e0" y3="8.474229753372e0" z3="1.876196123943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198400568999e0" y3="9.169333063143e0" z3="-1.809374093919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.221704977260e0" y3="1.064774281146e1" z3="-1.781254457563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489588667194e0" y3="1.136167282940e1" z3="5.579109314270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894699807252e0" y3="8.469296477391e0" z3="-3.483018701863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630254051538e0" y3="9.216596644970e0" z3="-2.177340965540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686737245348e0" y3="1.065799067644e1" z3="4.194233962894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913373165329e0" y3="1.133885055883e1" z3="1.914711043273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.411810633674e0" y3="8.483642707095e0" z3="-2.412789561894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152427902387e0" y3="9.246291272280e0" z3="-3.665401124796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150129740982e0" y3="1.064828796086e1" z3="6.425527263907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360881773504e0" y3="1.131374620223e1" z3="2.416403252957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835589103871e0" y3="8.460546992357e0" z3="-1.705235462890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619150796300e0" y3="9.224108042736e0" z3="4.953668025042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612778571328e0" y3="1.059245988790e1" z3="1.716498217963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857256097296e0" y3="1.131177776043e1" z3="2.071293425485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232195591388e1" y3="8.455268758237e0" z3="3.134919638335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110979255866e1" y3="9.202659287797e0" z3="-2.870611934284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108177511296e1" y3="1.064454861606e1" z3="8.888409396726e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228250754868e1" y3="1.134649100827e1" z3="8.637311178795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479225228919e1" y3="8.496493415205e0" z3="1.003520214413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355614388185e1" y3="9.133252249374e0" z3="-2.446628404831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353506063536e1" y3="1.069287289473e1" z3="-2.564832768906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275274450e1" y3="1.137751940426e1" z3="2.640772256758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721216532910e1" y3="8.554211810544e0" z3="1.517702385678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598267745607e1" y3="9.235668411551e0" z3="7.919955556349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598636944429e1" y3="1.066372810881e1" z3="3.067756452643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722317471329e1" y3="1.133758630693e1" z3="1.139908614334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965990651438e1" y3="8.508371380212e0" z3="3.277980296687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842451011059e1" y3="9.225946979419e0" z3="2.554077011043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843001456712e1" y3="1.065116121788e1" z3="2.563645751472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967160400444e1" y3="1.136260450833e1" z3="2.633290751400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.677259412117e-3" y3="1.275660265993e1" z3="7.737744578184e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205393979500e0" y3="1.349920368876e1" z3="1.339857965274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226046742632e0" y3="1.490338773175e1" z3="3.054841770321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.439474388250e-2" y3="1.563312596884e1" z3="-3.469611661940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492467838391e0" y3="1.275474892827e1" z3="1.175674983247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260284657985e0" y3="1.344382293417e1" z3="-2.555534534022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283058674527e0" y3="1.491806726007e1" z3="-3.541922138322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494024094729e0" y3="1.562731550776e1" z3="6.582603040425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910966812959e0" y3="1.275271400689e1" z3="3.477191449675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688142472133e0" y3="1.346781879369e1" z3="2.600978213802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683269328624e0" y3="1.490452179088e1" z3="2.495910135449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914262895372e0" y3="1.560345982931e1" z3="3.319243222326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373069384561e0" y3="1.273859847321e1" z3="3.854856529990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147526840569e0" y3="1.345643517693e1" z3="4.055136209718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152282870524e0" y3="1.487568359236e1" z3="3.575091732767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378424486434e0" y3="1.554963583959e1" z3="2.197045248077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848910090925e0" y3="1.272382867418e1" z3="2.888856435990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600435520607e0" y3="1.344416602980e1" z3="3.290771655179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582796116438e0" y3="1.484618223398e1" z3="2.032538007594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806149499561e0" y3="1.556932397685e1" z3="-1.800620367634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229381413988e1" y3="1.273898630571e1" z3="2.977867965202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106606139342e1" y3="1.341817695602e1" z3="2.620489552567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109028331620e1" y3="1.482835791910e1" z3="-1.048035459972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233337125875e1" y3="1.556337352937e1" z3="2.708422214650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472796976034e1" y3="1.277514379744e1" z3="1.957086425561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352623805646e1" y3="1.346534356141e1" z3="2.901502362786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351923334193e1" y3="1.490009755614e1" z3="2.270697786464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000336933e1" y3="1.562793926221e1" z3="2.940236563063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724753026679e1" y3="1.277685313242e1" z3="-8.829326309020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595804261039e1" y3="1.352449546627e1" z3="-3.046579997590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599384909013e1" y3="1.494107871213e1" z3="3.041281039253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721876336680e1" y3="1.562180379056e1" z3="3.496989513627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968055394183e1" y3="1.278752971943e1" z3="2.465439485068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847399532391e1" y3="1.350588374090e1" z3="2.060522488849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846162747545e1" y3="1.490176338786e1" z3="2.754984920829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968903632400e1" y3="1.561393397697e1" z3="2.144241833877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.437907852499e-3" y3="1.709816803129e1" z3="-1.466601533185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229378060518e0" y3="1.776452519844e1" z3="2.459524089725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214364819388e0" y3="1.917363310561e1" z3="2.956360947471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.407786493646e-2" y3="1.986955390827e1" z3="2.194673384436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476777763491e0" y3="1.702906179017e1" z3="1.926607415694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270209639667e0" y3="1.776965898753e1" z3="1.204392667487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267781990248e0" y3="1.915158880875e1" z3="2.220022999702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.509718166762e0" y3="1.986363173065e1" z3="2.361258833730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907405970306e0" y3="1.700480218356e1" z3="2.900633380771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707740334558e0" y3="1.772958368156e1" z3="3.205956738856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.724103378327e0" y3="1.915617436168e1" z3="2.751395674446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951779445191e0" y3="1.987635032370e1" z3="1.926456817708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398284772587e0" y3="1.697564607800e1" z3="-1.257207531009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.124721662418e0" y3="1.773046245369e1" z3="-3.792362865294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.168603609595e0" y3="1.917434461082e1" z3="1.521472625248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387596544124e0" y3="1.985209534327e1" z3="1.018596483893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848767032687e0" y3="1.702929919447e1" z3="-4.595735536144e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641083672191e0" y3="1.773053153603e1" z3="5.086276977472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.632881263088e0" y3="1.912818545179e1" z3="9.524986031656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861503374438e0" y3="1.983314985592e1" z3="1.320557781459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230161020494e1" y3="1.698284485574e1" z3="-2.961385880949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105947992674e1" y3="1.771766623249e1" z3="-5.024602222062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108122272841e1" y3="1.911923595499e1" z3="7.777952868089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231207693291e1" y3="1.984738098074e1" z3="1.012179947249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478962905782e1" y3="1.702451949903e1" z3="2.144932725527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358732254971e1" y3="1.773774842297e1" z3="-1.974364712902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354315443650e1" y3="1.917694733470e1" z3="3.592961850092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475406040370e1" y3="1.987541197249e1" z3="4.230325801343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722297756619e1" y3="1.703888747412e1" z3="4.024002419160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599627442447e1" y3="1.774349969191e1" z3="3.102167125705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600072892694e1" y3="1.916032505531e1" z3="1.316955598567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721361555785e1" y3="1.983705470910e1" z3="8.888081836145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968539824972e1" y3="1.704895716059e1" z3="2.967171636666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845204404094e1" y3="1.775276652861e1" z3="3.845814447688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844441544402e1" y3="1.916283651355e1" z3="2.780113380769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967371969113e1" y3="1.988120630020e1" z3="2.290008850890e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.128398643302e-1" y3="1.650626995171e1" z3="-1.496874839999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674411075872e0" y3="1.730616078435e1" z3="-1.339280271124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304427492833e1" y3="1.734408982316e1" z3="-1.494602549250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393104235291e0" y3="1.410767245442e1" z3="-1.555303090771e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042519474857e1" y3="1.509385637124e1" z3="-1.405203345802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658063501912e1" y3="1.321504112676e1" z3="-1.311740502103e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.173031513152e0" y3="9.812176648346e0" z3="-1.362890272751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.885991211270e0" y3="8.895881329811e0" z3="-1.565591091683e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353598475396e1" y3="9.911458610165e0" z3="-1.462315750614e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113448949414e0" y3="8.774109762697e0" z3="-1.532065919037e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042814755603e1" y3="8.750998892513e0" z3="-1.489176916958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788540670195e1" y3="6.753363831521e0" z3="-1.314178366882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.786938169561e0" y3="2.595231555959e0" z3="-1.532978767167e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491410566738e0" y3="2.633193186639e0" z3="-1.482892542942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.398298791530e1" y3="2.644682077531e0" z3="-1.341476015781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304932349808e0" y3="1.478694244331e0" z3="-1.416744800542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.764205493329e0" y3="1.512903060401e0" z3="-1.403547181789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660035752930e1" y3="2.739687920711e-1" z3="-1.567703787277e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0171,-.018,.0445;-1.1872,.687,-.059;-1.1535,2.1294,-.3172;.0355,2.8818,.0623;2.5212,-.0063,.0836;1.2765,.682,-.2085;1.2838,2.1895,-.1313;2.5183,2.8667,.2014;4.9574,.0173,.0488;3.7149,.7212,.0291;3.6918,2.1421,.0582;4.9093,2.8902,-.163;7.3815,-.0126,-.0332;6.1855,.6931,-.1036;6.209,2.1459,-.3325;7.405,2.8797,.0356;9.8807,-.0162,.113;8.6503,.6876,-.2204;8.6606,2.1898,-.0929;9.8637,2.8596,.3542;12.2997,-.0097,.1948;11.0644,.7038,.2102;11.0626,2.1426,.3399;12.2743,2.862,.3825;14.7185,.0129,-.0358;13.5137,.6935,.0884;13.4751,2.153,-.0596;14.7487,2.9004,-.0969;17.2458,-.0272,-.2989;15.944,.738,-.3658;15.9972,2.1627,-.0882;17.1966,2.8304,-.0215;19.6963,.0182,.0396;18.4684,.7337,-.0857;18.4272,2.1106,-.0988;19.6591,2.8677,-.2599;.0154,4.2391,.3063;-1.2323,4.9515,.3295;-1.2321,6.3796,.4705;-.0051,7.0897,.4835;2.496,4.2738,.3802;1.2543,4.9761,.4256;1.2388,6.3742,.4647;2.4712,7.1081,.3572;4.9374,4.2892,.2291;3.7192,4.9803,.3942;3.728,6.4017,.322;4.9241,7.072,.0764;7.3875,4.245,.2542;6.1505,4.9678,.2486;6.1641,6.3894,.1684;7.389,7.0564,.0671;9.8429,4.262,.5214;8.6136,4.9619,.4198;8.6099,6.3678,.2816;9.8513,7.0541,.2299;12.2946,4.2571,.5278;11.071,4.9745,.5976;11.0565,6.3943,.4548;12.3049,7.118,.3761;14.7563,4.3031,.2859;13.5432,4.9842,.4661;13.5409,6.3971,.4722;14.7699,7.0971,.349;17.2198,4.264,.0883;15.9859,4.9852,.2113;15.9749,6.3863,.2275;17.184,7.1222,-.0921;19.679,4.2664,.1396;18.438,4.9331,.1493;18.4824,6.3757,-.0373;19.6855,7.1023,.3244;-.0332,8.4875,.3369;-1.2304,9.2194,.322;-1.2295,10.6537,.2328;-.0214,11.3786,.0783;2.4463,8.4742,.1876;1.1984,9.1693,-.0181;1.2217,10.6477,-.1781;2.4896,11.3617,.0558;4.8947,8.4693,-.3483;3.6303,9.2166,-.2177;3.6867,10.658,.0419;4.9134,11.3389,.1915;7.4118,8.4836,-.2413;6.1524,9.2463,-.3665;6.1501,10.6483,.0643;7.3609,11.3137,.2416;9.8356,8.4605,-.1705;8.6192,9.2241,.0495;8.6128,10.5925,.1716;9.8573,11.3118,.2071;12.322,8.4553,.0313;11.1098,9.2027,-.2871;11.0818,10.6445,.0089;12.2825,11.3465,.0864;14.7923,8.4965,.1004;13.5561,9.1333,-.2447;13.5351,10.6929,-.2565;14.7728,11.3775,.0264;17.2122,8.5542,.1518;15.9827,9.2357,.0792;15.9864,10.6637,.0307;17.2232,11.3376,.114;19.6599,8.5084,.3278;18.4245,9.2259,.2554;18.43,10.6512,.2564;19.6716,11.3626,.2633;-.0057,12.7566,.0077;-1.2054,13.4992,.134;-1.226,14.9034,.0305;-.0144,15.6331,-.347;2.4925,12.7547,.1176;1.2603,13.4438,-.2556;1.2831,14.9181,-.3542;2.494,15.6273,.0658;4.911,12.7527,.3477;3.6881,13.4678,.2601;3.6833,14.9045,.2496;4.9143,15.6035,.3319;7.3731,12.7386,.3855;6.1475,13.4564,.4055;6.1523,14.8757,.3575;7.3784,15.5496,.2197;9.8489,12.7238,.2889;8.6004,13.4442,.3291;8.5828,14.8462,.2033;9.8061,15.5693,-.1801;12.2938,12.739,.2978;11.0661,13.4182,.262;11.0903,14.8284,-.1048;12.3334,15.5634,.0271;14.728,12.7751,.1957;13.5262,13.4653,.2902;13.5192,14.9001,.2271;14.77,15.6279,.294;17.2475,12.7769,-.0883;15.958,13.5245,-.0305;15.9938,14.9411,.3041;17.2188,15.6218,.3497;19.6806,12.7875,.2465;18.474,13.5059,.2061;18.4616,14.9018,.2755;19.689,15.6139,.2144;.0044,17.0982,-.1467;-1.2294,17.7645,.246;-1.2144,19.1736,.2956;.0241,19.8696,.2195;2.4768,17.0291,.1927;1.2702,17.7697,.1204;1.2678,19.1516,.222;2.5097,19.8636,.2361;4.9074,17.0048,.2901;3.7077,17.7296,.3206;3.7241,19.1562,.2751;4.9518,19.8764,.1926;7.3983,16.9756,-.1257;6.1247,17.7305,-.0379;6.1686,19.1743,.1521;7.3876,19.8521,.1019;9.8488,17.0293,-.0046;8.6411,17.7305,.0509;8.6329,19.1282,.0952;9.8615,19.8331,.1321;12.3016,16.9828,-.2961;11.0595,17.7177,-.0502;11.0812,19.1192,.0778;12.3121,19.8474,.1012;14.7896,17.0245,.2145;13.5873,17.7377,-.1974;13.5432,19.1769,.0359;14.7541,19.8754,.0423;17.223,17.0389,.4024;15.9963,17.7435,.3102;16.0007,19.1603,.1317;17.2136,19.8371,.0889;19.6854,17.049,.2967;18.452,17.7528,.3846;18.4444,19.1628,.278;19.6737,19.8812,.229;-.1128,16.5063,-1.4969;6.6744,17.3062,-1.3393;13.0443,17.3441,-1.4946;1.3931,14.1077,-1.5553;10.4252,15.0939,-1.4052;16.5806,13.215,-1.3117;1.173,9.8122,-1.3629;6.886,8.8959,-1.5656;13.536,9.9115,-1.4623;4.1134,8.7741,-1.5321;10.4281,8.751,-1.4892;17.8854,6.7534,-1.3142;-1.7869,2.5952,-1.533;5.4914,2.6332,-1.4829;13.983,2.6447,-1.3415;1.3049,1.4787,-1.4167;8.7642,1.5129,-1.4035;16.6004,.274,-1.5677;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5475901</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9497682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0366138</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7219185</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5124869</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0127950</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5418297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8005263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0323531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5504804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6553454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307756</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5533456</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5565037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318490</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5532676</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5490697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324574</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5531692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5494424</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320637</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5532714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5504342</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0318808</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5532696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5513563</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0319479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5532892</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5518574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321068</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5532288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5521524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321469</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.552441</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.356456836726e-3 1.009350398324e-4 -2.316994206779e-2 5.321209917275e-3 2.089507408243e-2 -2.040258480392e-2 -2.651273828933e-2 8.698948231725e-3 3.998854538864e-3 -2.267678310917e-2 8.282223795998e-2 -7.441025399354e-4 2.382649461761e-2 4.087110695873e-2 -1.222640218322e-2 -6.737000938024e-2 -2.575439067298e-2 1.133963322921e-2 2.769062970715e-3 -3.731366251628e-2 2.186115025002e-2 -1.120000421067e-2 -2.272536484762e-2 -5.637925647634e-2 -4.811533047944e-2 5.284519782723e-2 5.921080811571e-2 3.270986183571e-2 -5.843695986319e-2 -3.076921604892e-2 1.676740666191e-2 3.501939531030e-2 -7.522466347283e-2 -6.891629273125e-2 4.915610375642e-2 -1.882815808871e-2 -2.964703318638e-2 -7.052859926965e-3 1.205625418672e-3 9.675296842180e-3 -5.835501245674e-2 -2.059086215105e-3 3.441680839795e-2 -4.678460084167e-2 -3.840042614129e-3 -2.585428613730e-2 4.262425855817e-2 4.694345905248e-2 -6.226451164953e-4 -2.489267688994e-2 
-1.074630832283e-2 -2.734202896326e-2 -6.299521984553e-2 1.598018037141e-2 -3.464218059566e-2 5.370064886799e-2 -2.842397757825e-2 6.894708171960e-2 -1.268471092339e-2 3.784971180456e-2 2.454318268615e-2 5.330358201865e-3 6.077464816756e-2 3.800484310149e-2 -2.099574887713e-2 -4.381109103777e-3 5.728734035747e-2 4.880255008560e-3 1.512291511644e-2 1.852139360007e-3 8.046400889078e-2 -2.500694042586e-2 -3.799254867175e-2 6.987229271742e-2 2.528685586189e-4 5.088331728773e-2 -7.626913795873e-4 2.330230892860e-2 -5.132694448582e-2 -4.750088446723e-2 9.101205903210e-3 5.439770210090e-2 -5.407954372830e-3 -2.709815818945e-2 -3.313055382794e-2 -7.794844481035e-3 -4.173663609814e-2 -5.381070446142e-2 2.891518114375e-2 3.260392179730e-2 -1.081488957259e-2 2.503435368075e-2 -5.601702364094e-2 -7.952988715612e-2 3.820380377094e-2 3.446653180671e-2 1.528593432761e-2 1.262775380369e-2 8.907275582609e-3 4.502882492730e-2 8.575458219768e-2 -4.983352078156e-2 4.053305712842e-2 -8.063952384857e-2 -9.767270067099e-3 
-2.145716156631e-2 2.104333723893e-3 1.490875655098e-2 3.699147095830e-2 4.963474555217e-2 5.962652767607e-3 -7.653604816299e-2 3.020189923560e-2 -2.207824065154e-2 8.575182087502e-3 -2.674086397127e-2 -4.019164346020e-2 2.531414147562e-2 4.496839178089e-2 5.065929517050e-2 3.393389242201e-2 1.031179543800e-3 -1.462052503720e-3 -4.566737427077e-2 -4.429033087219e-3 4.588459666997e-2 -3.936507063108e-3 -4.040091260349e-2 6.384495479612e-2 2.350071235918e-2 -2.068457109890e-2 8.700785474995e-2 -4.519209733489e-2 -2.550247877101e-2 -1.021954894925e-2 3.076692200780e-2 2.488764985756e-2 -3.263306564184e-2 -1.299121102628e-2 8.778529888581e-3 -2.284561293352e-2 -9.429574489080e-3 3.586001841510e-2 1.261180314282e-2 2.920384483756e-2 -6.166539909824e-2 -1.160577170522e-2 5.652613525151e-2 3.328119640588e-2 4.117674831098e-2 -1.013112526482e-2 -8.824656586115e-2 5.296886595521e-3 -2.927682568412e-2 3.081622489374e-2 -8.101075321190e-3 6.152205058377e-2 -7.723819963881e-2 -2.636341526681e-3 -4.179174682865e-2 
7.862238631554e-2 -6.294203038313e-2 1.465923624948e-2 -1.022564956464e-1 3.784132489928e-2 -4.469258089345e-2 2.506794460697e-3 5.433383559724e-2 -2.271596078579e-2 -1.245938914894e-2 -6.530397228174e-2 4.432783414754e-2 1.101522226227e-2 -5.937973643117e-3 1.970801717040e-2 -5.774083157518e-2 2.377610514904e-2 -2.483456536903e-2 -1.878792100178e-2 3.332177086987e-2 2.685798707642e-2 2.994229825527e-2 -2.417824640608e-2 -1.027910567746e-2 1.258144166657e-2 1.284600988199e-2 -2.979518036262e-2 2.731571298792e-2 2.170571817970e-3 1.430423647007e-2 1.357235819753e-2 -1.942563035845e-2 7.500363218274e-2 8.667762752197e-3 2.493507943294e-2 -1.862617094640e-3 4.359348050276e-2 -5.159752914731e-3 5.961066606629e-3 -1.994624764678e-2 3.973832230945e-2 4.184244634791e-2 -1.139819331994e-2 2.866373561419e-3 -4.010744104792e-4 3.821770676365e-2 2.982428916380e-2 -9.846482696351e-2 3.820513717626e-2 -1.927050232039e-2 -2.580640158394e-2 8.469118170899e-3 6.771717740261e-3 -6.161807951717e-4 4.412286819464e-3 
-4.753847237549e-2 3.880928262093e-2 8.379024092464e-3 1.378775000209e-3 4.431242719486e-3 -5.267025694321e-2 3.513779663187e-2 -7.560948588287e-2 -4.325232410650e-3 3.601643190477e-2 5.903841423972e-2 -8.993443098601e-2 -3.497595345165e-2 4.562666388483e-2 4.805039304577e-2 -2.933034528575e-2 -2.733788249521e-2 2.723142084125e-2 1.858423317115e-2 5.420692637852e-2 4.504620324980e-2 -2.255677874436e-2 -3.462171005447e-3 -1.545951001684e-1 -3.329874372179e-2 -3.993088741054e-3 2.427593912505e-3 2.112898866800e-2 7.457542295546e-2 -1.433091375635e-2 -4.182922470295e-2 -6.388258999410e-2 -1.905412992257e-3 -1.736894383722e-2 2.529570269224e-3 2.218236684143e-2 -2.104467482851e-2 8.916422627496e-3 -7.693462382254e-2 2.412796476769e-3 -2.336960868640e-3 -4.974734311191e-2 -3.792106758159e-2 1.338784690671e-2 3.132857400642e-2 -2.719744335588e-2 4.137752569017e-2 7.989063813985e-2 -6.084517429111e-2 -9.015494118171e-3 -1.416239295474e-2 -1.203825397023e-3 8.423465458724e-2 8.730143935350e-3 -8.275175376473e-3 
-5.132190393231e-2 3.449018000458e-2 -5.191530779755e-3 2.007550577035e-2 8.671185000826e-3 -2.978227287646e-2 -6.631593116328e-2 -4.030787834561e-2 4.690454266206e-2 -2.085230741241e-5 2.027231931941e-2 -5.274811483009e-3 -8.668698354848e-2 -1.274471027673e-2 -2.466329466801e-2 5.575477482565e-2 1.808358855036e-3 8.759703251119e-3 -4.798108949919e-2 -5.177904418373e-2 -2.874688292782e-2 9.072866442523e-2 2.365974181436e-2 -1.572033224185e-2 1.627795563759e-2 -2.404015388097e-2 -1.231117523067e-2 7.895399580912e-3 3.692978586192e-2 -9.105938685995e-3 -3.876190108971e-2 -1.431346373499e-2 1.330703218384e-2 1.019360969712e-1 -2.544708589526e-2 3.551042488949e-2 -2.438764221185e-2 1.546321352187e-2 -4.786857842924e-3 8.253995305068e-2 -7.642556861802e-2 -4.735713557166e-3 1.178879769888e-2 1.503495145989e-4 -4.655177300160e-3 4.218320430610e-2 4.188065874877e-2 2.164074011823e-2 -1.062800093054e-1 6.276128687322e-2 4.386382953186e-2 -2.132550404214e-2 2.833980140117e-3 1.524539125507e-2 -3.143344878703e-2 
8.574030336646e-2 -1.481088472490e-2 -6.907229122843e-2 -7.743405627563e-2 5.887143374092e-4 2.275029359500e-2 7.393446827454e-2 -1.047405603205e-2 3.141878197828e-2 -9.744422920280e-2 -8.312831226316e-3 -4.509231593562e-2 8.744051907817e-2 -1.635339259066e-2 3.812223579236e-2 1.321163241290e-2 4.237045368098e-2 -4.311516259675e-2 -4.256511558685e-2 -2.397810682195e-2 -8.184413153892e-2 -6.028902298183e-2 9.088367203231e-3 -3.124770955675e-2 1.048835208034e-2 -2.319189486901e-3 1.076465176902e-1 -3.535418944627e-2 -1.822572000636e-3 1.438198895257e-2 -1.477775655352e-3 -1.191768512391e-2 7.859106288418e-2 -1.787679962525e-2 -4.418559979617e-3 -1.706158945893e-2 1.826414732937e-2 -9.083680560222e-3 6.124857854836e-2 4.304308843239e-2 2.598644190356e-2 1.180351132516e-2 -2.735279170544e-2 1.344257242292e-2 3.497391319609e-3 -1.655628094829e-2 1.218899209352e-2 -2.919964710311e-2 3.635036833157e-2 -4.965172390910e-2 2.546935739599e-3 1.046682701803e-3 -2.719658038640e-2 1.755696640961e-2 -3.338769305324e-2 
-7.491566274726e-3 -1.020893331214e-2 2.433570677618e-2 9.405094195689e-3 -5.687003627833e-2 5.214016001741e-2 -2.974024314317e-2 -4.255126273669e-2 -4.356761930106e-3 -3.528729416052e-2 5.365023206376e-2 -8.186313055434e-2 1.809912641394e-2 -2.084412009607e-2 -1.570407124860e-2 7.070590224816e-2 5.198406530232e-3 1.664188277702e-4 -1.342041080898e-2 -1.183116321199e-2 3.840665270665e-2 -2.357957952755e-3 4.953844795903e-2 1.110198551866e-2 1.117018585282e-2 -8.925463492715e-2 9.930493445227e-2 -2.518623890842e-2 2.969620441519e-2 4.810683689138e-2 -2.313169145875e-2 3.231187683289e-2 -1.682378647134e-2 8.381509735954e-2 9.829955341105e-2 5.789598439691e-3 -1.518363077502e-2 -7.748675083502e-2 -2.376431424302e-2 -3.890474520929e-3 -1.455732063569e-3 -1.405675936683e-2 -3.432872510933e-2 4.550289436429e-2 -7.843837757095e-2 -2.769359258960e-2 -4.115735134744e-2 1.033444826076e-1 1.898328842721e-2 1.222106444036e-2 -1.017131846461e-1 1.871619239851e-2 -3.217391132343e-2 8.606488744137e-4 -3.491734418975e-2 
-1.259180669361e-2 2.278498611357e-2 1.764174362483e-2 9.754493250053e-3 5.985856477366e-2 -2.883823339090e-3 -1.437078161009e-3 -3.938551427952e-3 -4.284046815804e-2 7.815431039910e-2 3.447057085799e-3 5.255352008468e-2 -1.501879680248e-4 4.639971498677e-2 1.177570824397e-2 1.484099389461e-2 -2.721388043520e-2 2.215022293253e-2 -3.938058785112e-2 -5.784256011584e-2 5.476189701321e-2 -7.840818893669e-2 1.338555555863e-2 -1.565217208469e-2 2.355127052035e-2 2.131158090627e-2 -7.273697737574e-3 -3.447841813395e-2 2.097028126584e-2 4.875893509904e-2 -1.114701209157e-2 -3.701033131848e-2 -1.576989329213e-2 4.649171260738e-2 2.167996558470e-3 7.704797174250e-2 -1.586224532959e-2 -2.114790681965e-2 -2.274618703774e-2 -5.102640508012e-2 -3.501062221144e-3 -1.450723337321e-2 1.948074536648e-2 3.804007248985e-2 -4.617202331234e-2 -5.418292191907e-2 -2.929102794891e-2 -1.208225044658e-2 5.502604380096e-2 -9.120317581470e-3 1.424721390021e-2 -5.880044076586e-2 5.958582680189e-2 -1.219245704429e-2 -1.690132745215e-2 
-3.143111172676e-2 -1.426893671488e-2 4.852169998855e-2 2.137494757263e-2 2.071319051056e-2 2.043649192784e-2 -3.866954638355e-2 -1.546122851147e-2 3.120398772322e-2 4.854932776456e-2 3.062192974730e-3 -1.719906265637e-2 -6.009793947171e-3 6.204034814755e-3 4.743137075860e-2 9.459765474035e-2 -7.133343103195e-3 -1.437357715573e-2 4.997454760838e-2 1.027368743383e-1 6.023906888859e-3 -1.893416990027e-2 -3.470587798034e-2 -4.096131996397e-2 -4.531112310742e-2 4.064636959326e-5 6.644108236437e-2 1.779368152408e-2 1.173356888936e-2 -4.423562295220e-2 -6.202327695717e-2 -2.722848940026e-2 7.371623975084e-2 -2.871850966964e-2 -2.033711489036e-2 -2.876559028969e-2 -6.940140527848e-4 -2.268139090280e-2 -9.693366388704e-3 -7.889324302560e-3 2.703021787916e-2 3.913836808379e-3 -2.758989057612e-2 4.254707753643e-2 5.554736722745e-2 -2.380329814923e-2 1.166254186670e-2 2.044523283009e-2 -1.401786333001e-2 2.951475462593e-2 -4.078470904439e-2 5.071678586809e-3 7.268849705730e-2 1.046034308912e-2 3.506492071433e-2 
-1.241933586174e-2 -4.661024371817e-2 2.259895212289e-2 -2.830607118133e-2 -2.921396789678e-4 7.220921731040e-3 -1.830198769601e-2 -1.425839295758e-2 -4.565930753025e-2 7.010931306827e-2 9.065102600208e-2 2.518527954223e-2 2.961395052062e-3 1.020074180215e-2 2.729699681273e-3 4.525640838868e-3 2.994671357016e-2 4.581495102085e-2 2.866653487279e-2 -4.784132877786e-2 -1.389835874853e-2 3.737258522755e-3 -9.330852337861e-3 -1.113079227110e-2 2.036333601026e-3 1.970378676956e-2 1.205095358771e-2 1.938693380419e-3 -6.847044275550e-2 -8.469310419708e-3 4.342006968265e-2 2.169323240121e-2 2.518042557511e-2 -5.968657303797e-2 -2.961692037266e-2 -2.539067104197e-2 -2.528235465807e-2 -2.674422409382e-2 -7.851628789485e-2 -1.356840884812e-2 -2.105216604054e-2 3.140973919913e-3 -1.539319334418e-2 -4.427510465402e-2 3.382697602085e-2 5.973885234907e-2 8.731625774154e-3 -1.509684636200e-2 -2.547655372513e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.968304778601e-2 9.985900921618e-2 1.128108942939e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.545951001684e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.954990879463e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.545951001684e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017935767984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949731102585e-1 5.088236420669e-1 4.637607064434e-1 7.558601296821e-1 4.556129956126e-1 5.029296016690e-1 1.839468818524e-1 4.881515461339e-1 4.922176145973e-2 3.249687076311e-2 5.539841141985e-3 3.093940135134e-2 4.567927954890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020613889108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000635384923e-1 5.052801862715e-1 4.679167218084e-1 7.611422376105e-1 4.550449432283e-1 4.744540964044e-1 1.837268525665e-1 5.105614686332e-1 4.624586834862e-2 2.657105498979e-2 5.467385994870e-3 3.525666760210e-2 4.888286715738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988176973655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880673869812e-1 5.866808007818e-1 3.910619856011e-1 5.802857090107e-1 3.984552119329e-1 5.392890051727e-1 3.046228428083e-1 5.108930315614e-1 4.976831423289e-2 6.406970538759e-2 6.212002957261e-2 5.714411808438e-2 5.571883252785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034691012528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142059080216e-1 4.993641458570e-1 4.672826429545e-1 7.581418397189e-1 4.895455480709e-1 4.976484703756e-1 1.907113886004e-1 4.583073477812e-1 4.829911985897e-2 2.919258493299e-2 1.137373135757e-2 2.556874959852e-2 4.504953540014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013195079779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933910010003e-1 5.101355191278e-1 4.510367335671e-1 7.595499397434e-1 4.577867483499e-1 5.075352084741e-1 1.849160009305e-1 4.878661182296e-1 4.793360992902e-2 3.179831728957e-2 5.562126881861e-3 2.899691946366e-2 4.668683679176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994531560140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979350188335e-1 5.824684909153e-1 3.968063840174e-1 5.939773367354e-1 3.961328286836e-1 4.945340477436e-1 2.921961594682e-1 5.556752587730e-1 5.680251039363e-2 5.710347090912e-2 5.931194975454e-2 6.202004503660e-2 4.956805887621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981735017429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955864989870e-1 5.851001018149e-1 3.983013952444e-1 5.776636844212e-1 3.866346870408e-1 5.031695339090e-1 2.888964121498e-1 5.643093183191e-1 5.283823220849e-2 4.952631492502e-2 6.557179320308e-2 6.444895480150e-2 4.968809040428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019191312828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887856375663e-1 5.116313495401e-1 4.586724655904e-1 7.632473711152e-1 4.628335359117e-1 4.971416481451e-1 1.888536991198e-1 4.839749641167e-1 4.775339143220e-2 3.224354285000e-2 6.622181454104e-3 3.042632683646e-2 4.700519914944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988939248793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789466143649e-1 5.183787262163e-1 4.534331550168e-1 7.516438571653e-1 4.328446895948e-1 4.997648406098e-1 1.800147710687e-1 5.112292868984e-1 4.733373383384e-2 3.127754245096e-2 3.404240662241e-3 3.392722857424e-2 4.674056233670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997561630235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752881889636e-1 5.207430154703e-1 4.421005534910e-1 7.505845434997e-1 4.513173729081e-1 5.057167760289e-1 1.807227766355e-1 5.031038617309e-1 4.670859532732e-2 3.521385380834e-2 3.265058537229e-3 3.427736070728e-2 4.851967312697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008463531543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926661345613e-1 5.114083664432e-1 4.295093930906e-1 7.452097488742e-1 4.732109350804e-1 5.165446595761e-1 1.898606398325e-1 4.841962609147e-1 4.645881003616e-2 3.494935419070e-2 6.857128339917e-3 2.842060262224e-2 4.917149798073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973223609649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928902459598e-1 5.850022345528e-1 4.017752303216e-1 5.653157075569e-1 3.882258811264e-1 5.436949801979e-1 2.968514080012e-1 5.222997076883e-1 4.889570135053e-2 5.765121359725e-2 6.965862731873e-2 5.064618514271e-2 5.031648683490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019831906204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981059135621e-1 5.064739893340e-1 4.612975156474e-1 7.695678706829e-1 4.534177717417e-1 4.993109143924e-1 1.786948987221e-1 4.913071246182e-1 4.831447657431e-2 3.191996912071e-2 4.149500908549e-3 3.033631255775e-2 4.693564834140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018553134754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995208330788e-1 5.060113210334e-1 4.653181848538e-1 7.576057787438e-1 4.605283826772e-1 4.758161558938e-1 1.837513490618e-1 5.081109409146e-1 4.524499345806e-2 2.720045213411e-2 5.074865948674e-3 3.556217987047e-2 4.880769708573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996358328171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890421062008e-1 5.846971172925e-1 3.932503179351e-1 5.982279844595e-1 4.014137144246e-1 5.352233542881e-1 3.020241801079e-1 5.027720370289e-1 5.138200683293e-2 6.261277852038e-2 5.733137294636e-2 6.031502529786e-2 5.806633283560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033446783709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149447373490e-1 4.983554640811e-1 4.641701371402e-1 7.605107744573e-1 4.762160136482e-1 4.981799494832e-1 1.931237306898e-1 4.675947975545e-1 4.813129295422e-2 2.979242447428e-2 1.024544951410e-2 2.599186506454e-2 4.619014729831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013642349472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943909800691e-1 5.103821815218e-1 4.529261123362e-1 7.563613762078e-1 4.680656304026e-1 5.057529559990e-1 1.836124449501e-1 4.809412612047e-1 4.729204283746e-2 3.295642254697e-2 5.620041497051e-3 2.849797170602e-2 4.684292819304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992162896269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943780683068e-1 5.841753447842e-1 3.884252078093e-1 5.980521382701e-1 3.961250059507e-1 4.993029559845e-1 2.925793907123e-1 5.539013655764e-1 5.812065786131e-2 5.859448699735e-2 5.731793016134e-2 6.100654685664e-2 5.018379699799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977301922885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936221596701e-1 5.854101531885e-1 4.060501616568e-1 5.634934816302e-1 3.926404806855e-1 5.009146518853e-1 2.966018895500e-1 5.589839910817e-1 5.136304671311e-2 4.715677307299e-2 6.852450823822e-2 6.404677968393e-2 4.849384582873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012917680511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906244257705e-1 5.109778678191e-1 4.601729039674e-1 7.480872285260e-1 4.661800248340e-1 4.983301583135e-1 1.971535577810e-1 4.796056023836e-1 4.771714496224e-2 3.073333077700e-2 8.252413884075e-3 2.920591985712e-2 4.587710163575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997430228883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789609712552e-1 5.182085269357e-1 4.472052056047e-1 7.604824938310e-1 4.440616833145e-1 5.064985001725e-1 1.742331415273e-1 5.038233781026e-1 4.794437218746e-2 3.232467148699e-2 1.975060009667e-3 3.478886071231e-2 4.692336374343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999867318197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823541571623e-1 5.164562019723e-1 4.447115852884e-1 7.546842854819e-1 4.512246024735e-1 4.994563583451e-1 1.794514507572e-1 5.057028348268e-1 4.560988022595e-2 3.337583165226e-2 3.172888497668e-3 3.484744402309e-2 4.881979749034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994390398377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785001838095e-1 5.193017870646e-1 4.390873775607e-1 7.482028665481e-1 4.485294156400e-1 5.042425345783e-1 1.810395484458e-1 5.081300570850e-1 4.547138428011e-2 3.304469320968e-2 3.131307878884e-3 3.559335565795e-2 5.011588661818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016557931909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952562537399e-1 5.094788130331e-1 4.545890037091e-1 7.562441712162e-1 4.874502152887e-1 5.005207211431e-1 1.866770761701e-1 4.664956420696e-1 4.663921057838e-2 3.172310428949e-2 7.983165055723e-3 2.712007767742e-2 4.638047793801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010937944100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966594074068e-1 5.085730733258e-1 4.499602869953e-1 7.435975983025e-1 4.686553040157e-1 5.031833956799e-1 1.905200312931e-1 4.872399235182e-1 4.697054292801e-2 3.393975086725e-2 6.463610445397e-3 2.790291905354e-2 4.727210026869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023109765262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990834180695e-1 5.053411320759e-1 4.633322081861e-1 7.745131611087e-1 4.536013953286e-1 4.792903711160e-1 1.767221983044e-1 5.091318313177e-1 4.656357672619e-2 2.671397205134e-2 4.404717192765e-3 3.522214217417e-2 4.918964161014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985141163362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920911097616e-1 5.879639233158e-1 3.847856239728e-1 5.673245599520e-1 4.188967205297e-1 5.433143684941e-1 2.972016670353e-1 5.113959822926e-1 4.750097861000e-2 6.394341372455e-2 6.551881384518e-2 5.145507903251e-2 5.374892279600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972884996379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875696682391e-1 5.911801916996e-1 3.981816573363e-1 5.884833075139e-1 3.675762319373e-1 5.450117654255e-1 2.833317205519e-1 5.319340189863e-1 5.209111996126e-2 5.427315948474e-2 5.697501777083e-2 6.421645122021e-2 5.206068625247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981047634581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967480962356e-1 5.820030582269e-1 3.967652133262e-1 5.821625370181e-1 3.992293671009e-1 5.402679817426e-1 2.948609741039e-1 5.112835343431e-1 4.972846365926e-2 5.784964776917e-2 6.516663766853e-2 5.340546012762e-2 5.157666325937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992661230602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921143127874e-1 5.827173046859e-1 3.988845289816e-1 5.890186598076e-1 3.988120373833e-1 5.338370961495e-1 3.012233366039e-1 5.097122904764e-1 5.087501302642e-2 6.394312164675e-2 6.023092329881e-2 5.631749506892e-2 5.497511068539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034622040371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152533525547e-1 4.977690708223e-1 4.658118371555e-1 7.795499177316e-1 4.645332516925e-1 4.759316802749e-1 1.744116302149e-1 5.011673034536e-1 4.703933409376e-2 2.671349739516e-2 6.375391851077e-3 3.163397950594e-2 4.843179362559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000686925984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755911838029e-1 5.180828029018e-1 4.453619373450e-1 7.529256425553e-1 4.460336618395e-1 4.996899913300e-1 1.834351115962e-1 5.101290894080e-1 4.649956163442e-2 3.430374967396e-2 2.312383311993e-3 3.788095072523e-2 4.844085985969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994767658240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780928320125e-1 5.177973095157e-1 4.539487930105e-1 7.497282157315e-1 4.352452688037e-1 4.980770485743e-1 1.832015972521e-1 5.121042674338e-1 4.727615173705e-2 3.292059790244e-2 3.545394848472e-3 3.583459431435e-2 4.699558710326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012837184347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914975855788e-1 5.109180684347e-1 4.403819388534e-1 7.557674770357e-1 4.693974459346e-1 5.164994946748e-1 1.850228925379e-1 4.795386790995e-1 4.966087618919e-2 3.509120081130e-2 5.357195622146e-3 2.778090286195e-2 4.592342671282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009672189494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951447670109e-1 5.091991527615e-1 4.430632840591e-1 7.574114334198e-1 4.617281626630e-1 5.148294233961e-1 1.819410936331e-1 4.836797061661e-1 4.980555086331e-2 3.372294813332e-2 4.959277541356e-3 2.860687899099e-2 4.558051085582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974907078080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887835623759e-1 5.872968819426e-1 3.965745965912e-1 5.776542825291e-1 3.821517791874e-1 5.427497268032e-1 2.947792762167e-1 5.261723886647e-1 5.071264743894e-2 5.766301135004e-2 6.425324079231e-2 5.473881044957e-2 5.137687373787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995885850447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803708254892e-1 5.163739919391e-1 4.577299348491e-1 7.517221368205e-1 4.461636954358e-1 4.971517463866e-1 1.856700107396e-1 4.952770736678e-1 4.846882804985e-2 3.518208611707e-2 4.122479931597e-3 3.245161549960e-2 4.520142552102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997807513021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821725559030e-1 5.156558980830e-1 4.474073164013e-1 7.602266752968e-1 4.532481833336e-1 4.961316952352e-1 1.792272449454e-1 5.006371409947e-1 4.644131599853e-2 3.210422089212e-2 3.793888378851e-3 3.373269051908e-2 4.702868703993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000626922220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783840744682e-1 5.186962068389e-1 4.476853741281e-1 7.600477003227e-1 4.572880883557e-1 4.997343628323e-1 1.756225659567e-1 4.980458427051e-1 4.643777408214e-2 3.443810060222e-2 2.395944483568e-3 3.381517021990e-2 4.803571722451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996032836594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819615220559e-1 5.167209172862e-1 4.532119459181e-1 7.613079230917e-1 4.401808596531e-1 4.991951518377e-1 1.737036737576e-1 5.054002202093e-1 4.766817436551e-2 3.512814981408e-2 1.967838471296e-3 3.289547186097e-2 4.669098827254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001068629730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819678516601e-1 5.154767455621e-1 4.495047358453e-1 7.667906691621e-1 4.465527626663e-1 4.963248957303e-1 1.737450622900e-1 5.055210677183e-1 4.623231293990e-2 3.512454905483e-2 2.404426768216e-3 3.358164944392e-2 4.784190088834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997861544043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859817318551e-1 5.143794857643e-1 4.492637060233e-1 7.663645710654e-1 4.506542696022e-1 5.064748992431e-1 1.666867664634e-1 4.943264073420e-1 4.852105376002e-2 3.561121863034e-2 2.097968899485e-3 3.229530386389e-2 4.520416153078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000056696088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857335794632e-1 5.140221501427e-1 4.454082439769e-1 7.688887408659e-1 4.525594086725e-1 5.081892654187e-1 1.683387035655e-1 4.934767433819e-1 4.856173729813e-2 3.574536298487e-2 1.852819148031e-3 3.190418355300e-2 4.537575761653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992067439869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786905746703e-1 5.174978904170e-1 4.507289951481e-1 7.468055336958e-1 4.433386495121e-1 5.046987001704e-1 1.876117096219e-1 4.973103239223e-1 4.897594528783e-2 3.571506934590e-2 3.269671882826e-3 3.177858817743e-2 4.564578801709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013554756778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909967256995e-1 5.107680264596e-1 4.788819531050e-1 7.471959885377e-1 4.404151200916e-1 4.657823656261e-1 1.952539383517e-1 5.222786156456e-1 4.568495918530e-2 2.485804099282e-2 7.475673190015e-3 3.563262102568e-2 4.833072886719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999826423324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772770522935e-1 5.185421416992e-1 4.468587227454e-1 7.612077663838e-1 4.466108788912e-1 5.017989437155e-1 1.759268839989e-1 5.053461862953e-1 4.725020561994e-2 3.336022853867e-2 2.180077615185e-3 3.593925813127e-2 4.752807739600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993391312590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805766995915e-1 5.183347475987e-1 4.494260000803e-1 7.459423604535e-1 4.467431686686e-1 4.988317691594e-1 1.834938368745e-1 5.060688620678e-1 4.699272381465e-2 3.258082884489e-2 4.231303001438e-3 3.295730343518e-2 4.721170899959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016108996750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991785048283e-1 5.050652667248e-1 4.927754934105e-1 7.416162950764e-1 4.483376921246e-1 4.536379706348e-1 2.000048434443e-1 5.141705179017e-1 4.521651324896e-2 2.489643090522e-2 9.090843329724e-3 3.476981479831e-2 4.734881032256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995680690435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767935409521e-1 5.188419534001e-1 4.492194053786e-1 7.441395122422e-1 4.418862330995e-1 5.050431397524e-1 1.895990050136e-1 5.031067811649e-1 4.843627483181e-2 3.554055390225e-2 4.307600486173e-3 3.283474826637e-2 4.593194194523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991531736953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756811077421e-1 5.215467170340e-1 4.402608220180e-1 7.490345881111e-1 4.428897334898e-1 5.063415029749e-1 1.787460107017e-1 5.119938270120e-1 4.776860402429e-2 3.278482996568e-2 2.594966358494e-3 3.384341549801e-2 4.804561202312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998321374834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753363793743e-1 5.200965406974e-1 4.515847775011e-1 7.507029099186e-1 4.375639923834e-1 4.997349243367e-1 1.797999859672e-1 5.146015145046e-1 4.712055294992e-2 3.216244014845e-2 2.738508925063e-3 3.885767751553e-2 4.802117061199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026093799408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061373258298e-1 5.002357020986e-1 4.809189452675e-1 7.723656225053e-1 4.522428177170e-1 4.638013954653e-1 1.803261120403e-1 5.078938801519e-1 4.582483820622e-2 2.629944872631e-2 7.094337133707e-3 3.530852298860e-2 4.764485127780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996831468951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783347644520e-1 5.184388887357e-1 4.482622571390e-1 7.574143827212e-1 4.462624460279e-1 5.005536420944e-1 1.796986672977e-1 5.044629754387e-1 4.677554733205e-2 3.394682369607e-2 2.611723940842e-3 3.252417588999e-2 4.754517418516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995458548043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815459146641e-1 5.171221692123e-1 4.472010372018e-1 7.586757675526e-1 4.481346244593e-1 5.027698042901e-1 1.764474463089e-1 5.010777964624e-1 4.769712457460e-2 3.348174705305e-2 3.098511361340e-3 3.161872688105e-2 4.658787802137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003422724462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843760334539e-1 5.149280524761e-1 4.556299912541e-1 7.517855638910e-1 4.452410703051e-1 4.987607301689e-1 1.790820676195e-1 5.051658803851e-1 4.806462508777e-2 3.286531226009e-2 3.631369533081e-3 3.726442113181e-2 4.662760689549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021951106262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032423063599e-1 5.032319655310e-1 4.880387817187e-1 7.535695683216e-1 4.526011650254e-1 4.584603346197e-1 1.920300331886e-1 5.098363738695e-1 4.517543476830e-2 2.469593023720e-2 8.483052031285e-3 3.510900008939e-2 4.747716050120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995657809040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823258013118e-1 5.162934780109e-1 4.523357931144e-1 7.559414758906e-1 4.472953586359e-1 5.008781321327e-1 1.782623580645e-1 4.981294474129e-1 4.815982603755e-2 3.463845629911e-2 3.129850180058e-3 3.215862486873e-2 4.610920708079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994970309952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836408175013e-1 5.166425693281e-1 4.506335507455e-1 7.637825132385e-1 4.513737540719e-1 4.969683645041e-1 1.697342857641e-1 5.008247243865e-1 4.670686138266e-2 3.259426022915e-2 2.152371068655e-3 3.245926250275e-2 4.745697522904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993541989669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799023339009e-1 5.180663861060e-1 4.518808956941e-1 7.520121062592e-1 4.490368771351e-1 4.947286270742e-1 1.813660392010e-1 5.028012708131e-1 4.715650563225e-2 3.198990472567e-2 4.224951823137e-3 3.376188151539e-2 4.661420978944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995630032617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801826428001e-1 5.165152297350e-1 4.648548438186e-1 7.463796417251e-1 4.456781007261e-1 4.881770670459e-1 1.906462200345e-1 4.969679844364e-1 4.785139016155e-2 3.396046248458e-2 6.026065573626e-3 3.320616685105e-2 4.518421722475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012539673472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911099473111e-1 5.109842674361e-1 4.790954247515e-1 7.551061049240e-1 4.504716337128e-1 4.636548677384e-1 1.886520979190e-1 5.127908007653e-1 4.517823774849e-2 2.556720917198e-2 7.510428258692e-3 3.429524690690e-2 4.812340682818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995802306523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798913225392e-1 5.177019490108e-1 4.462221057003e-1 7.517865759629e-1 4.518212516030e-1 5.051631526929e-1 1.799433140363e-1 4.982132933579e-1 4.779871099986e-2 3.449055056398e-2 3.235386626773e-3 3.340638981025e-2 4.612830361866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997492134782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813505005787e-1 5.169423243454e-1 4.467538173715e-1 7.678669450295e-1 4.516537525411e-1 5.040491417609e-1 1.704081210027e-1 4.964884415323e-1 4.837364176056e-2 3.366075333478e-2 2.148054726561e-3 3.162221589035e-2 4.617442490792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001275760817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772682399786e-1 5.188812655213e-1 4.549695236572e-1 7.555909861564e-1 4.493532868152e-1 4.915568131036e-1 1.832489748201e-1 5.033467155174e-1 4.594505638159e-2 3.526744819490e-2 3.953585534724e-3 3.402808312272e-2 4.786578201358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002569256632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839805670969e-1 5.150695277736e-1 4.499242251272e-1 7.585488027417e-1 4.531832191999e-1 4.953663869282e-1 1.770336384205e-1 5.025441600720e-1 4.633693819268e-2 3.332639282403e-2 3.306777351099e-3 3.626197084708e-2 4.768665005719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994810454294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769129975979e-1 5.191299330645e-1 4.436411066710e-1 7.507184865021e-1 4.397743352647e-1 5.087429095980e-1 1.812383804948e-1 5.072270649661e-1 4.827437071697e-2 3.436203167211e-2 2.810321723000e-3 3.527055727662e-2 4.670795874605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016363491175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970573175258e-1 5.076685276405e-1 4.385466010201e-1 7.585638930639e-1 4.722423549441e-1 5.136165548507e-1 1.865692162188e-1 4.796941111743e-1 4.814746827097e-2 3.436302840793e-2 5.602130715402e-3 2.704994519692e-2 4.724234214537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984879269850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882678778757e-1 5.870041270111e-1 3.876113571469e-1 5.860677451534e-1 3.917328513905e-1 5.481102411595e-1 2.953034413332e-1 5.178266834304e-1 5.166178721512e-2 6.014778403274e-2 6.016097962121e-2 5.691758744260e-2 5.406680703739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017839614846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928793788072e-1 5.095539489815e-1 4.808340163048e-1 7.485945092382e-1 4.474486869103e-1 4.657864706415e-1 1.942954038641e-1 5.138249222289e-1 4.550571135132e-2 2.485060911216e-2 7.682846273184e-3 3.862400903706e-2 4.795910209555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013857887143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901793722987e-1 5.131384382002e-1 4.709646354488e-1 7.656091327692e-1 4.348235300622e-1 4.752044301322e-1 1.727304815359e-1 5.258148709407e-1 4.680820228818e-2 2.595196115685e-2 4.189072987661e-3 3.891799015976e-2 4.952576916321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978110535091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927183459365e-1 5.869198847490e-1 3.807645718047e-1 5.768830761222e-1 3.950746315100e-1 5.506619269278e-1 2.934018741314e-1 5.213791559126e-1 5.014455128141e-2 6.063109819805e-2 6.503874511515e-2 5.160484939739e-2 5.288782400425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016477581494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951034410098e-1 5.078699112880e-1 4.435486160526e-1 7.576550929010e-1 4.783949438861e-1 5.084590230927e-1 1.899671217043e-1 4.748851200766e-1 4.686386694784e-2 3.389880454923e-2 6.739405363568e-3 2.610995587551e-2 4.698227874651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012631778072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924361263785e-1 5.088617030747e-1 4.594950028588e-1 7.608250945199e-1 4.547287481527e-1 5.001848347510e-1 1.860693113477e-1 4.882760897338e-1 4.857601054421e-2 3.132211653933e-2 6.888229131972e-3 2.899516839849e-2 4.597334264096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995018898395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773612604029e-1 5.193728464465e-1 4.381600456796e-1 7.526079013189e-1 4.529984992552e-1 5.057209578727e-1 1.772190286445e-1 5.063723785958e-1 4.607183478087e-2 3.355463649492e-2 2.615375826503e-3 3.393517743281e-2 4.902895564344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995730767111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775644286060e-1 5.186042518720e-1 4.385986612583e-1 7.558627310628e-1 4.568620877152e-1 5.051343212416e-1 1.775953777420e-1 5.017222055969e-1 4.581907852408e-2 3.359679360793e-2 3.143196246941e-3 3.273783621635e-2 4.848979742143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015843651181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974577429234e-1 5.087288000856e-1 4.614845719542e-1 7.531958471755e-1 4.553098091402e-1 5.100231736151e-1 1.827477249023e-1 4.837076474885e-1 5.000823546758e-2 3.515959375636e-2 4.995038169039e-3 2.772832081008e-2 4.529714569348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037621563950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.090869592029e-1 5.052509337202e-1 4.715245783275e-1 7.623752146905e-1 4.937445525091e-1 4.968076755097e-1 1.824220277993e-1 4.551848918426e-1 4.895556715289e-2 2.984449327714e-2 1.176442093908e-2 2.467687344727e-2 4.598337553183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975483353063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928877793186e-1 5.884572503726e-1 4.041937141224e-1 5.583713635679e-1 3.960870245438e-1 5.132867767317e-1 2.879231125750e-1 5.567660340912e-1 5.122756647058e-2 4.673091523796e-2 6.797197699294e-2 6.328125513058e-2 4.829858390736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995352287469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974704777181e-1 5.839413263406e-1 3.829815266633e-1 5.995041220285e-1 4.035369713115e-1 5.114903879687e-1 2.889612634203e-1 5.430935863238e-1 5.906773728588e-2 6.279847192439e-2 5.402178823855e-2 5.937155563535e-2 4.911307261003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024460524046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009757361734e-1 5.063701497529e-1 4.617305579175e-1 7.575737284602e-1 4.561077625714e-1 5.058820202433e-1 1.801041458302e-1 4.905546051075e-1 4.976675517666e-2 3.445999423279e-2 3.860902929401e-3 2.979986946788e-2 4.727429618299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990620916951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988072713010e-1 5.810582966940e-1 4.009407235979e-1 5.981509244321e-1 3.786178408057e-1 5.358830922753e-1 2.946151478616e-1 5.227293626059e-1 5.252181385620e-2 5.633262880935e-2 5.681727225213e-2 5.970401433029e-2 5.444252812910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977136747735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880267882499e-1 5.890339643406e-1 3.842860972152e-1 5.529388288053e-1 4.192370122820e-1 5.447518874648e-1 3.040586855931e-1 5.110464368559e-1 4.682713756891e-2 6.348339444095e-2 6.892342899583e-2 5.127727136079e-2 5.324581456155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020122414427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001561219475e-1 5.053508127989e-1 4.666363533439e-1 7.643207005148e-1 4.525303464345e-1 4.765125256066e-1 1.814754750150e-1 5.103024738886e-1 4.615928821324e-2 2.661206441079e-2 5.634035165197e-3 3.539374050054e-2 4.903847658724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994450959394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780513055366e-1 5.179031938470e-1 4.561683160006e-1 7.531515935309e-1 4.422433802607e-1 4.949072770498e-1 1.811791528945e-1 5.059549450349e-1 4.763889888573e-2 3.076658829442e-2 3.620776459256e-3 3.631976100549e-2 4.654577059445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978228249230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865096209367e-1 5.904804880370e-1 3.858363032441e-1 5.602721264490e-1 4.155871162819e-1 5.476732029191e-1 2.941665030900e-1 5.182704133668e-1 4.714057540899e-2 6.096238148964e-2 6.709710414555e-2 5.067998254017e-2 5.355243132092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996326393095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022854991870e-1 5.797026693103e-1 4.020187163712e-1 5.949063108894e-1 3.945761435901e-1 5.322950226950e-1 2.942159904039e-1 5.152843755176e-1 5.137214415365e-2 5.797547520399e-2 5.851683999210e-2 5.856004023290e-2 5.461716554830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019008176515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010417303297e-1 5.041156025835e-1 4.949027231013e-1 7.514049415475e-1 4.499537702417e-1 4.496220602648e-1 1.933886397048e-1 5.137703190989e-1 4.522931850023e-2 2.439817235613e-2 8.191066610217e-3 3.556619171154e-2 4.742364046532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995314396886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857549534578e-1 5.153529515473e-1 4.528015722475e-1 7.538582783052e-1 4.499677092478e-1 4.935320038931e-1 1.782949500976e-1 5.031090724503e-1 4.673208068524e-2 3.169966291362e-2 3.674111463264e-3 3.353503507392e-2 4.700201550312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975246020306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837715280019e-1 5.925586525485e-1 3.989295030195e-1 5.595684493581e-1 3.942190617087e-1 5.416976625020e-1 2.980073988480e-1 5.271687412272e-1 4.822669037008e-2 5.826504809347e-2 6.770756309373e-2 5.329231106823e-2 5.183341046639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027848673516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031464502827e-1 5.078866336020e-1 4.383791333782e-1 7.665269598012e-1 5.066086626134e-1 5.162030878281e-1 1.773974765876e-1 4.517444179788e-1 4.855572131720e-2 3.145807883539e-2 1.023417537103e-2 2.358534892088e-2 4.612252699954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994512407779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783111720603e-1 5.176125739938e-1 4.561005741504e-1 7.447949187121e-1 4.398590412752e-1 5.055374142739e-1 1.873320723378e-1 4.985502615868e-1 4.975276433838e-2 3.551831504886e-2 3.377963423716e-3 3.250218324002e-2 4.526315333794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990724137269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786185413358e-1 5.185283528241e-1 4.491035655230e-1 7.519877542141e-1 4.450172058895e-1 5.021491941290e-1 1.781437879980e-1 5.038493283295e-1 4.754949401405e-2 3.306976009384e-2 3.320464308872e-3 3.299697022817e-2 4.638971838146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034122626065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.173303059266e-1 4.971954688347e-1 4.720096579834e-1 7.482194717368e-1 4.811484273372e-1 4.893628394595e-1 2.019571857748e-1 4.670122189365e-1 4.804893265501e-2 2.661266207691e-2 1.290916898674e-2 2.760227809441e-2 4.471400826276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984303593148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819044397582e-1 5.889199268625e-1 3.931492679076e-1 5.833795183595e-1 3.931450895989e-1 5.365679085833e-1 3.031267510206e-1 5.160135568881e-1 5.058169329833e-2 6.202054229605e-2 5.922361634723e-2 5.952019649789e-2 5.675108572983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021367310384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038776791501e-1 5.038167399298e-1 4.753174695512e-1 7.559727761866e-1 4.579323677094e-1 4.674952068918e-1 1.877964038919e-1 5.068325825916e-1 4.574834091857e-2 2.629474760099e-2 6.534828155533e-3 3.530958926331e-2 4.843857854312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018137283598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973650374983e-1 5.060423095193e-1 4.678701724472e-1 7.527011781830e-1 4.488902897352e-1 4.912902644817e-1 1.958605350027e-1 4.957107094229e-1 4.791200705135e-2 3.037023734485e-2 6.914544115296e-3 3.136617413650e-2 4.584382465988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011399879482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919576864863e-1 5.095119951773e-1 4.595231391147e-1 7.519421594579e-1 4.466027280526e-1 4.954095716882e-1 1.960263304651e-1 4.968413291499e-1 4.797555737713e-2 3.057707843883e-2 7.378957039135e-3 3.143235022134e-2 4.622099681336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993123837857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961542075807e-1 5.805646959742e-1 3.975002069882e-1 5.894733484264e-1 3.988836309028e-1 4.768487250412e-1 2.996744840306e-1 5.657489097983e-1 5.425908094739e-2 5.131778038272e-2 6.482394626598e-2 6.585840902699e-2 5.201641249157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995558021546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.061117024827e-1 5.767770198262e-1 4.019307128449e-1 5.959511231079e-1 4.055692102659e-1 4.716225629238e-1 2.973060896948e-1 5.554776532158e-1 5.480301550798e-2 5.194095874315e-2 6.311308406615e-2 6.421034406253e-2 5.074454480390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008428875490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922678640104e-1 5.097203061334e-1 4.580312970252e-1 7.514501341259e-1 4.440988246032e-1 4.977539097645e-1 1.950429964312e-1 4.957940887278e-1 4.857195695458e-2 3.213438208357e-2 6.522004019196e-3 3.109789055647e-2 4.594322105417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014608083330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897551610095e-1 5.123742268218e-1 4.667235270998e-1 7.557935913045e-1 4.427664355385e-1 4.794883713198e-1 1.841985682597e-1 5.212818438661e-1 4.611039488987e-2 2.626793207362e-2 5.096208936563e-3 3.577300406498e-2 4.897881814525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998798753707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760211212580e-1 5.201165338478e-1 4.325656104698e-1 7.563230472873e-1 4.484862762328e-1 5.114500522681e-1 1.793912010271e-1 5.067501087636e-1 4.717341525683e-2 3.423064315768e-2 2.599149697639e-3 3.517261145906e-2 4.851898298132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995080121609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757514184711e-1 5.204679295371e-1 4.455420669053e-1 7.520737311059e-1 4.438670882327e-1 5.005669984819e-1 1.810704033009e-1 5.083856993906e-1 4.671158876472e-2 3.380589998175e-2 3.335783013184e-3 3.498835249468e-2 4.851316192883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016661754837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956193924410e-1 5.079831539217e-1 4.646434776070e-1 7.629861785334e-1 4.449966901603e-1 4.809406399675e-1 1.807982870235e-1 5.169073093147e-1 4.611334029844e-2 2.679066487616e-2 4.815318484475e-3 3.526827337132e-2 4.879902883751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994922850798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760537568783e-1 5.205005315661e-1 4.461322181576e-1 7.524172716851e-1 4.441142265892e-1 5.080453792732e-1 1.779396433872e-1 5.046610453039e-1 4.833350719202e-2 3.412106522386e-2 2.404429749671e-3 3.329736168970e-2 4.690241410177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993469060629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759742826737e-1 5.197022936584e-1 4.461825433393e-1 7.511902055061e-1 4.376173961516e-1 5.034752423767e-1 1.800010640242e-1 5.141700750791e-1 4.755556938410e-2 3.329811732748e-2 2.757758935295e-3 3.397223011606e-2 4.757228205734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996634664444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795427501738e-1 5.171025074302e-1 4.472809530589e-1 7.626419827073e-1 4.427810568647e-1 5.021880838735e-1 1.739197243016e-1 5.069832928846e-1 4.700630990843e-2 3.309905723327e-2 2.054377309558e-3 3.467903016229e-2 4.735553853577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997714719903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810221676850e-1 5.172433040823e-1 4.443389806744e-1 7.620051069540e-1 4.446356834092e-1 5.067176399967e-1 1.709831088978e-1 5.073399895361e-1 4.687542252764e-2 3.277509775721e-2 1.641024149331e-3 3.432769300467e-2 4.780950122865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020284563263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975309883266e-1 5.065804733076e-1 4.663057641390e-1 7.614050238577e-1 4.546222985135e-1 5.025819462423e-1 1.815044242037e-1 4.854283639797e-1 4.985671776466e-2 3.479085542534e-2 5.335264469122e-3 2.864325568274e-2 4.569918735063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993482989230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763217756726e-1 5.188063232188e-1 4.357945506590e-1 7.528596497972e-1 4.543411964915e-1 5.122214621126e-1 1.810602990025e-1 4.973244009949e-1 4.720642873816e-2 3.579209358310e-2 3.036036661110e-3 3.147322169188e-2 4.724555060687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017164318741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992111315304e-1 5.058156941769e-1 4.542188981473e-1 7.494965761464e-1 4.812785126552e-1 5.066792285627e-1 1.919386746894e-1 4.673465612328e-1 4.756894446915e-2 3.280833388651e-2 7.286691435341e-3 2.771069034972e-2 4.580438145936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997122228473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020858342675e-1 5.797455996644e-1 3.925702948028e-1 6.072515344961e-1 3.949306090929e-1 5.083304855368e-1 2.914448446161e-1 5.394524924624e-1 5.990267407972e-2 6.391940697667e-2 5.336133070632e-2 5.439570954058e-2 4.973141223044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016709048487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924841236094e-1 5.115326671780e-1 4.650969876015e-1 7.481162954087e-1 4.668391323042e-1 5.002102432022e-1 1.895915690729e-1 4.803916775217e-1 4.809110896620e-2 3.375902195861e-2 7.114738423729e-3 2.703063430895e-2 4.645084893113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983815697717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926776623937e-1 5.852476430573e-1 4.127029429857e-1 5.675572457536e-1 3.954440336206e-1 5.039927351580e-1 2.953056883142e-1 5.503941616601e-1 5.317435898538e-2 5.091093133984e-2 6.607905451047e-2 6.370823044188e-2 4.662100949622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995173542242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047340824718e-1 5.785088478030e-1 4.035159794821e-1 5.995361651406e-1 3.950980444245e-1 5.072407000536e-1 2.891464675587e-1 5.390665145086e-1 5.726587653938e-2 5.965001893104e-2 5.733308718205e-2 5.571446929153e-2 4.836328885456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016777614036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989388949222e-1 5.051403676429e-1 4.576089938509e-1 7.488458355301e-1 4.848727986849e-1 5.031343436622e-1 1.944157850103e-1 4.631194930174e-1 4.727389984450e-2 3.258885944783e-2 8.238909304595e-3 2.734905201399e-2 4.525038110457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994254911184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833819320534e-1 5.164296698671e-1 4.505003889402e-1 7.591227479160e-1 4.447611540410e-1 5.007564935968e-1 1.730406884908e-1 5.056661363216e-1 4.719006048116e-2 3.152854094316e-2 2.502359196287e-3 3.224537911006e-2 4.712936022601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992537501374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782902718328e-1 5.183989682143e-1 4.371604850950e-1 7.519769064332e-1 4.505091478808e-1 5.076294878820e-1 1.813775891863e-1 5.034584261230e-1 4.607792094715e-2 3.307246232211e-2 3.170489354505e-3 3.281756660135e-2 4.859777950160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995033690944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795340063420e-1 5.186550229530e-1 4.404622553122e-1 7.509162372062e-1 4.547554641766e-1 5.052809897956e-1 1.794331425627e-1 5.019222536329e-1 4.581264322606e-2 3.346639609890e-2 3.430413653607e-3 3.270501358277e-2 4.865985240111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994485699289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783560626263e-1 5.184236220869e-1 4.487705804565e-1 7.552157634196e-1 4.422258908206e-1 5.069126467535e-1 1.769023011176e-1 5.031452079764e-1 4.819944655866e-2 3.374143792135e-2 2.617332585373e-3 3.332293758937e-2 4.665246937668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994678915889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847207660647e-1 5.156197227459e-1 4.498680323590e-1 7.630273764917e-1 4.477737195932e-1 4.971924976422e-1 1.707617773498e-1 5.047233118693e-1 4.656174969071e-2 3.223525419303e-2 2.121114468530e-3 3.241218951626e-2 4.766140390504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995227819222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822531815206e-1 5.167929947477e-1 4.456776644893e-1 7.606911850167e-1 4.483891431700e-1 5.059657354436e-1 1.715547735916e-1 5.030905338017e-1 4.742419737557e-2 3.227445169157e-2 1.711992757168e-3 3.217123489125e-2 4.723073072469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994775219481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810425896032e-1 5.167568944974e-1 4.489363207945e-1 7.570127354438e-1 4.473471710441e-1 5.022925051382e-1 1.771826293885e-1 5.010484238827e-1 4.765596594949e-2 3.268968765125e-2 2.664521120546e-3 3.356186106540e-2 4.658391390166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019185386458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002610427024e-1 5.064554222139e-1 4.798731541784e-1 7.549667446983e-1 4.500315010625e-1 4.658535140551e-1 1.854597686651e-1 5.142611695610e-1 4.541705981324e-2 2.520522292390e-2 5.953365557474e-3 3.657090230056e-2 4.887651872627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996819854696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785192793584e-1 5.186610342977e-1 4.444247620905e-1 7.558140943602e-1 4.488220375812e-1 5.061109208111e-1 1.775993532529e-1 5.023586649657e-1 4.815133762545e-2 3.355512583436e-2 2.556101437329e-3 3.359997459273e-2 4.664716848797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994963569865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822676525169e-1 5.165027537466e-1 4.508163210286e-1 7.586030753751e-1 4.439418337026e-1 5.008646435025e-1 1.755807210323e-1 5.028232983322e-1 4.785422604026e-2 3.343777552674e-2 2.669441384043e-3 3.304574318550e-2 4.655608449104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019631416667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005307379367e-1 5.061396119225e-1 4.537619571057e-1 7.568397507827e-1 4.830682319825e-1 4.987412124472e-1 1.857989726050e-1 4.734284413423e-1 4.698913982211e-2 3.308521334256e-2 6.354653425145e-3 2.805348197221e-2 4.684001197999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993822021185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970464095133e-1 5.839601417075e-1 3.916120293767e-1 5.880251382463e-1 4.101091100072e-1 5.367029614756e-1 2.924705106535e-1 5.103859897683e-1 4.933191160388e-2 6.293117780390e-2 5.929370596474e-2 5.658361159584e-2 5.536932346873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997086605441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746828484549e-1 5.204771682464e-1 4.496208463352e-1 7.569427628815e-1 4.437859695864e-1 4.990537849416e-1 1.802667342193e-1 5.057326711286e-1 4.761053875195e-2 3.408394100321e-2 2.423124956967e-3 3.520298657824e-2 4.720322835729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008323013859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892549877054e-1 5.135458232692e-1 4.745720824340e-1 7.542030956898e-1 4.431318610547e-1 4.669048366403e-1 1.843169249338e-1 5.208552949292e-1 4.573591080824e-2 2.518670788070e-2 6.268578441710e-3 3.544296664816e-2 4.890394342378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972805856937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938197975189e-1 5.872749842613e-1 4.011387289353e-1 5.743114192275e-1 3.850890694270e-1 5.422960077465e-1 2.844949687675e-1 5.272276364917e-1 4.999056615305e-2 5.567637993128e-2 6.321371019753e-2 5.723254563692e-2 5.104004264253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036147507589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.175415012157e-1 4.966338890341e-1 4.728629320715e-1 7.679767056049e-1 4.709776025343e-1 4.709747771667e-1 1.836381529138e-1 4.953795815353e-1 4.618110701704e-2 2.679950940663e-2 9.417639913363e-3 2.946091497181e-2 4.830319420428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022174899576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937347560460e-1 5.101142574764e-1 4.485509932858e-1 7.691976085706e-1 4.720416038759e-1 4.999011130142e-1 1.755469357414e-1 4.873630204274e-1 4.723793061829e-2 3.654273931419e-2 5.128474370318e-3 2.882242899807e-2 4.799303783697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006433812477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818437908630e-1 5.146108067791e-1 4.437395618046e-1 7.729329419946e-1 4.524814165257e-1 5.006311831491e-1 1.730668132788e-1 5.009345056799e-1 4.660410145341e-2 3.433062562987e-2 1.655534203815e-3 3.576430924180e-2 4.783822187281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000147189377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799624890394e-1 5.162261575252e-1 4.482454071909e-1 7.530049292437e-1 4.542323842088e-1 4.977389712977e-1 1.837966681755e-1 4.991646453907e-1 4.658815246740e-2 3.501548478924e-2 3.367423077555e-3 3.547793569667e-2 4.732654127461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993088020948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774951389159e-1 5.197922343089e-1 4.468924622500e-1 7.505640861593e-1 4.423468833960e-1 5.081510080564e-1 1.795872451343e-1 5.021669677267e-1 4.913705618196e-2 3.374669166325e-2 2.483690285525e-3 3.437901486550e-2 4.634554200379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983388177943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899052043340e-1 5.860893445216e-1 3.851785649793e-1 5.932812693646e-1 3.905695185810e-1 5.475905572586e-1 2.879904894885e-1 5.214732579016e-1 5.071809899891e-2 6.101939043019e-2 5.807278450826e-2 5.667804767329e-2 5.482164990352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983283151094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938385400112e-1 5.859053700744e-1 3.920779371435e-1 5.760912420220e-1 3.941873380159e-1 5.456211824150e-1 2.925376006764e-1 5.211628814691e-1 5.015333090080e-2 5.950021751543e-2 6.535533785796e-2 5.515694223017e-2 5.169523076176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014919456112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926530727817e-1 5.111556595728e-1 4.749477757259e-1 7.614624811452e-1 4.457647216300e-1 4.676730466238e-1 1.816637008962e-1 5.185812911713e-1 4.620482249643e-2 2.515517978294e-2 5.606471067110e-3 3.530407021589e-2 4.874716300328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996150997326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796752756241e-1 5.176354133423e-1 4.477889326897e-1 7.552223409226e-1 4.476823271726e-1 5.037834175249e-1 1.778747209842e-1 5.026814155108e-1 4.779066554439e-2 3.311246879954e-2 2.532474174316e-3 3.377363119107e-2 4.659791384580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997319388782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801991461449e-1 5.178739855295e-1 4.421583249981e-1 7.586529768322e-1 4.445883085282e-1 5.070265201910e-1 1.750140598162e-1 5.083440802803e-1 4.711608700858e-2 3.289572604607e-2 1.949855005757e-3 3.335092383546e-2 4.814939456613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011645091556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915538011998e-1 5.107677679712e-1 4.425103449699e-1 7.549755909006e-1 4.709806758813e-1 5.122816885928e-1 1.838676386947e-1 4.833591809904e-1 4.792861983136e-2 3.334486937117e-2 5.214360472227e-3 2.795309663722e-2 4.690745604312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994914385447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788063732892e-1 5.185581585753e-1 4.492761764357e-1 7.538105535403e-1 4.404738387188e-1 5.078435421580e-1 1.772319648378e-1 5.044582498362e-1 4.850060099937e-2 3.366506644400e-2 2.675486183525e-3 3.321199972247e-2 4.640237470680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993883134941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822492259451e-1 5.173327827913e-1 4.412121213876e-1 7.508071707279e-1 4.545285016763e-1 5.033207503168e-1 1.794682222235e-1 5.015800062593e-1 4.566280642397e-2 3.311750425803e-2 3.563282881150e-3 3.252250816297e-2 4.851825188709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976325463511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923657574215e-1 5.867555958944e-1 4.293809129680e-1 5.510893287187e-1 3.882610186226e-1 4.964388232912e-1 2.970501154329e-1 5.580457299390e-1 5.058092293041e-2 4.466726296477e-2 7.112640534904e-2 6.393754618907e-2 4.662604378956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017420383526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934584831440e-1 5.109970603744e-1 4.645498157568e-1 7.534581273617e-1 4.658947953243e-1 4.984291551975e-1 1.863586047251e-1 4.824694373600e-1 4.755528487701e-2 3.216913405891e-2 7.195088345048e-3 2.818684996778e-2 4.669854703316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998052881515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766128962801e-1 5.195833409625e-1 4.455943329120e-1 7.598004463075e-1 4.441740210551e-1 5.058847354964e-1 1.750162025220e-1 5.072114940875e-1 4.770629443236e-2 3.454906805018e-2 1.809290293895e-3 3.259143863320e-2 4.751932048243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002012113905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809744811737e-1 5.157470119647e-1 4.513949088048e-1 7.633655663606e-1 4.434300663349e-1 5.023517139954e-1 1.773577227131e-1 5.028246169802e-1 4.799587976669e-2 3.484893143053e-2 2.570028788529e-3 3.290591137258e-2 4.624527421947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995897546263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776334488127e-1 5.182458166402e-1 4.402914969276e-1 7.528424458333e-1 4.517318950074e-1 5.093645800309e-1 1.809749390793e-1 4.989164719599e-1 4.752469772877e-2 3.565407905727e-2 3.105186569399e-3 3.264167250977e-2 4.697081610669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019368623406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955395209162e-1 5.072829440579e-1 4.638956138381e-1 7.678861230363e-1 4.491841400157e-1 5.033347748328e-1 1.793601196347e-1 4.893621977119e-1 4.956676537360e-2 3.343425656886e-2 5.681774144433e-3 2.918225322664e-2 4.565814004886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002022164576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829744910766e-1 5.160518618897e-1 4.526853235385e-1 7.627360702750e-1 4.402860171765e-1 5.065961905658e-1 1.721659585061e-1 5.026000672747e-1 4.937231568092e-2 3.662955784568e-2 1.725479236321e-3 3.277690741398e-2 4.542192409604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997289777108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765643611563e-1 5.191954823821e-1 4.458168653520e-1 7.584581858471e-1 4.462673931211e-1 5.030437075223e-1 1.753655592410e-1 5.072852081341e-1 4.703955096243e-2 3.566509402487e-2 2.131139863021e-3 3.275442138281e-2 4.770280811855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015340778037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914338812367e-1 5.110852627108e-1 4.458980473027e-1 7.562029472235e-1 4.770081222886e-1 5.090787392906e-1 1.836307168646e-1 4.790819730342e-1 4.780525357320e-2 3.382320983689e-2 5.924482464866e-3 2.729298032099e-2 4.707516188910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998642019249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808018448154e-1 5.173141899519e-1 4.435594930190e-1 7.617046069989e-1 4.475965268199e-1 5.040934402599e-1 1.742284914941e-1 5.055564279189e-1 4.668959621061e-2 3.350788748233e-2 1.935163160320e-3 3.347641505573e-2 4.817793606173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998268265253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820519837058e-1 5.160714925193e-1 4.429500818390e-1 7.629708860701e-1 4.503958243305e-1 5.046385241620e-1 1.724268016836e-1 5.040407900786e-1 4.691235523045e-2 3.327797967964e-2 1.969939253924e-3 3.308077624638e-2 4.748083045356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998596020010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803548486946e-1 5.171321833740e-1 4.457564004707e-1 7.569731660900e-1 4.416141151928e-1 5.052319321897e-1 1.781949325379e-1 5.094237412800e-1 4.773275163014e-2 3.214153226268e-2 2.417812812966e-3 3.440668210582e-2 4.721592136817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989499569802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911956697678e-1 5.860481149397e-1 3.987230208003e-1 5.931318622119e-1 3.835508507322e-1 5.390325342168e-1 2.909205489739e-1 5.229696707698e-1 5.154765626637e-2 5.913310749016e-2 5.802614969775e-2 6.093186342936e-2 5.428852050640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974116598548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926818767656e-1 5.873290998884e-1 3.789519737750e-1 5.769770693229e-1 4.025755474701e-1 5.527423105026e-1 2.846679908492e-1 5.221081907140e-1 4.825929864223e-2 6.084629702931e-2 6.424989490370e-2 5.021412179362e-2 5.251292689101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015399790253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914408197307e-1 5.102063585606e-1 4.628412591427e-1 7.676703234416e-1 4.483066794456e-1 4.796214855619e-1 1.770556640718e-1 5.171261268511e-1 4.647711221254e-2 2.651739208806e-2 4.238038885521e-3 3.445851703267e-2 4.944001322788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996160705462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761217930828e-1 5.194575819813e-1 4.510941004063e-1 7.528784976206e-1 4.445229252665e-1 4.989867114995e-1 1.795620832007e-1 5.070742163717e-1 4.736459285830e-2 3.481932999233e-2 2.680267710341e-3 3.454932944352e-2 4.704927602781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022375817232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010313808322e-1 5.056791315141e-1 4.619094141796e-1 7.657043638563e-1 4.565577367429e-1 4.802068032459e-1 1.758590656117e-1 5.116208802262e-1 4.631725658217e-2 2.689046716270e-2 3.685066581058e-3 3.690089604384e-2 5.001335465369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016232621040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979375352403e-1 5.078059441951e-1 4.428350172387e-1 7.656141324827e-1 4.687578150276e-1 5.103714317865e-1 1.759006910888e-1 4.849173509101e-1 4.870147820624e-2 3.336305875568e-2 3.650064515758e-3 2.931705211596e-2 4.706104947673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997551216162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790226345860e-1 5.175874219986e-1 4.485379566543e-1 7.614301641961e-1 4.392644180899e-1 5.061445617111e-1 1.762224085004e-1 5.052761809249e-1 4.855539205324e-2 3.430778340621e-2 2.184271611238e-3 3.284971083286e-2 4.616831159759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998254238099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792982895955e-1 5.176971146582e-1 4.404963375139e-1 7.631269433233e-1 4.493490882916e-1 5.049984109633e-1 1.724264831102e-1 5.070733178842e-1 4.677396932151e-2 3.461119613771e-2 1.725532994812e-3 3.257404183658e-2 4.810351246822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985998024797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870104206524e-1 5.857412726444e-1 4.044660651167e-1 5.913806237666e-1 3.839384396991e-1 5.327483238057e-1 2.972924093921e-1 5.189664244368e-1 5.198897371284e-2 5.919478044694e-2 5.813216773325e-2 6.076203403113e-2 5.437608935872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014058605902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966045178361e-1 5.076136839848e-1 4.507388665303e-1 7.552690315129e-1 4.676547513062e-1 5.028872021964e-1 1.841857971643e-1 4.864878159899e-1 4.742841749342e-2 3.287827289273e-2 5.155807021177e-3 2.961577798639e-2 4.753866398725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992420088293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769804171835e-1 5.196938247913e-1 4.416528305191e-1 7.529947414771e-1 4.451474047262e-1 5.087202930927e-1 1.787139932842e-1 5.052339120607e-1 4.799159864575e-2 3.322227264709e-2 2.627950969716e-3 3.266319676125e-2 4.677765213493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992763615252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767961622348e-1 5.187248771359e-1 4.500881534349e-1 7.540482663263e-1 4.363862634936e-1 5.014471283453e-1 1.799314616510e-1 5.121206464546e-1 4.783103322460e-2 3.233494808491e-2 2.695672261599e-3 3.345944595086e-2 4.689955665309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016982152087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973539383989e-1 5.078054553139e-1 4.457530296720e-1 7.516228605308e-1 4.832778867901e-1 5.077211318877e-1 1.892546931384e-1 4.730147126693e-1 4.718432044417e-2 3.378503404332e-2 7.250079060845e-3 2.619928141506e-2 4.675972872210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979110130184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908637100337e-1 5.856228143650e-1 3.840904551749e-1 5.670224804215e-1 4.129134561143e-1 5.466420597058e-1 2.992390520517e-1 5.126645971043e-1 4.796341497575e-2 6.191351681617e-2 6.785795170251e-2 5.076760690207e-2 5.154901481642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015464828643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942625957103e-1 5.097543999085e-1 4.655911829811e-1 7.615358091333e-1 4.461906116725e-1 4.793668153970e-1 1.782113378012e-1 5.187215850861e-1 4.656895510015e-2 2.615152703968e-2 4.742751377627e-3 3.551420271255e-2 4.885305472282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997636679669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783574715791e-1 5.187632368313e-1 4.429526555431e-1 7.548533495558e-1 4.425042420910e-1 5.077885526548e-1 1.801857689330e-1 5.056345891271e-1 4.825542331734e-2 3.347048756747e-2 2.763835790629e-3 3.500379226423e-2 4.710327441401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994634419688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788079837661e-1 5.184908747936e-1 4.450501309504e-1 7.602019214256e-1 4.473067499045e-1 5.070122711696e-1 1.725111130042e-1 5.039089525013e-1 4.755868182536e-2 3.228979612382e-2 1.839058473230e-3 3.254591367490e-2 4.711097207519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999417565451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819234020534e-1 5.165332325391e-1 4.490639465001e-1 7.588829312620e-1 4.480235189397e-1 4.998966318259e-1 1.778469515238e-1 5.038057932841e-1 4.670180301461e-2 3.261300708725e-2 2.857891394338e-3 3.348135964627e-2 4.778709638047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999394357365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816473954243e-1 5.160884773406e-1 4.540146713474e-1 7.548764595414e-1 4.434990208609e-1 4.956736678682e-1 1.803782246153e-1 5.077107529643e-1 4.722912718495e-2 3.247173015439e-2 3.598551845437e-3 3.510368728193e-2 4.710259093631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018139091225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966612536108e-1 5.072947864592e-1 4.840485251951e-1 7.498171287887e-1 4.478995383770e-1 4.610825507935e-1 1.912863583855e-1 5.182781795651e-1 4.520717605450e-2 2.484797500731e-2 7.280960201945e-3 3.623479001676e-2 4.819986876936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993585125707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796885254647e-1 5.182936065923e-1 4.404609946306e-1 7.502355900553e-1 4.482499559152e-1 5.044380881467e-1 1.796880045080e-1 5.074673964586e-1 4.608069955987e-2 3.278125994286e-2 2.901962427992e-3 3.429856518496e-2 4.900047681944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994749283688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808710835461e-1 5.175243885959e-1 4.476521607587e-1 7.599684558550e-1 4.425808019533e-1 5.053072320986e-1 1.721122388611e-1 5.069350232159e-1 4.781821694378e-2 3.226787039358e-2 2.026737574231e-3 3.281912344858e-2 4.686595044288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998234428307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814297330124e-1 5.161722579380e-1 4.527864213933e-1 7.582228372674e-1 4.460131199810e-1 4.997317566581e-1 1.776381404086e-1 5.026390752160e-1 4.773905065136e-2 3.204620772233e-2 3.014050325096e-3 3.441057917650e-2 4.639119855731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997480056330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824260981704e-1 5.163734236458e-1 4.461240997716e-1 7.586996021156e-1 4.457955611727e-1 5.030064201202e-1 1.761090185698e-1 5.067117892676e-1 4.710752832247e-2 3.172468344069e-2 2.976712259041e-3 3.313265224797e-2 4.729246722663e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997894144997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214696389185e0 4.008368856979e-1 1.176515767720e0 1.137118895273e0 1.875530744315e0 1.408888882879e-1 7.545012838365e-2 -7.070733139304e-2 5.190250284310e-3 1.676596194806e-2 1.248965660833e-2 9.578666815251e-3 3.539241872002e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991692488376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212980812005e0 4.013937999246e-1 1.692072118751e0 1.130531304722e0 1.356426608971e0 -1.358959779389e-2 7.482572671718e-2 8.960340346130e-2 4.003700154623e-3 1.126493932359e-2 1.259627084088e-2 1.476217176387e-2 4.821229536166e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978098666802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.192358360614e0 4.133957628316e-1 1.694993927727e0 1.129167170937e0 1.333823808764e0 -1.007819068491e-2 7.709974163547e-2 9.932300141437e-2 3.922452879883e-3 1.143978163486e-2 1.294956968365e-2 1.510659725721e-2 4.596682108136e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992553659144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206479413809e0 4.053413023712e-1 1.164367685959e0 1.142075800900e0 1.871638510191e0 1.450268299107e-1 7.737508744126e-2 -6.778314407259e-2 5.156634203793e-3 1.721559632706e-2 1.244575551166e-2 9.766915778789e-3 3.447270812841e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996108807486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226409646213e0 3.945502245842e-1 1.693780518604e0 1.138670687925e0 1.350358915390e0 -1.512273098125e-2 7.399490066586e-2 8.666523829125e-2 3.952128793394e-3 1.106959729906e-2 1.244951913126e-2 1.464608813923e-2 4.684073430637e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987040016653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205733345067e0 4.051929102222e-1 1.693324846333e0 1.127023066179e0 1.346726829471e0 -1.121593291674e-2 7.679949445454e-2 9.545689677745e-2 4.184230162868e-3 1.124698045080e-2 1.292056293287e-2 1.483091663130e-2 4.815870887267e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996238987090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229306201181e0 3.932918795957e-1 1.172092913093e0 1.140875549780e0 1.869369184036e0 1.389091527669e-1 7.383405259334e-2 -6.825789864263e-2 4.985340257144e-3 1.643797268241e-2 1.257923716721e-2 9.114522138767e-3 3.700880441195e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994068819925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219307534964e0 4.002713711578e-1 1.660891840515e0 1.124430560737e0 1.394971968216e0 -5.878851062180e-3 7.601187109297e-2 7.625201577916e-2 3.715645963379e-3 1.147422753954e-2 1.238106505681e-2 1.547235360812e-2 4.767216357676e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950628164591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158163719959e0 4.320751091093e-1 1.121787487066e0 1.113025057800e0 1.840201419543e0 1.905967356415e-1 8.782880236098e-2 -4.483438619689e-2 5.387947960539e-3 1.746250896115e-2 1.515040925432e-2 9.564635076791e-3 4.218718054431e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986270583244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207073581381e0 4.064314452634e-1 1.668184405881e0 1.123392563599e0 1.371896486504e0 -5.247423014824e-3 7.976668860571e-2 8.624800117594e-2 3.945413332308e-3 1.150130788354e-2 1.253182212673e-2 1.564137806257e-2 4.904912443848e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981018038468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204644490370e0 4.076803167886e-1 1.680413639577e0 1.117702610124e0 1.368585464502e0 -7.875936493756e-3 7.704385605288e-2 8.550819866357e-2 3.725942194651e-3 1.144116493308e-2 1.251987923948e-2 1.518214049045e-2 4.446272026052e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980726848418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198201684195e0 4.102729106398e-1 1.706838307558e0 1.115868284055e0 1.332623857063e0 -1.199199966540e-2 7.807091975517e-2 1.023728676937e-1 4.104163248483e-3 1.125145955998e-2 1.320167408258e-2 1.507323908238e-2 4.839481150817e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968683524167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185108180472e0 4.184917784615e-1 1.676881551715e0 1.115218588166e0 1.342751441626e0 -3.380841935881e-3 8.067412495878e-2 1.041528779234e-1 4.075927925885e-3 1.159801363719e-2 1.316412770957e-2 1.523667946142e-2 4.711074045313e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968042094485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180759584282e0 4.202162570180e-1 1.680979906007e0 1.110801289914e0 1.340683162950e0 -2.313450936894e-3 8.111525577926e-2 1.068064040752e-1 4.095321403638e-3 1.145957387497e-2 1.354561059873e-2 1.509902397851e-2 4.794155540850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005264612510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240283852252e0 3.871320454226e-1 1.695628940799e0 1.148963681615e0 1.359076339430e0 -1.908634668640e-2 6.948987772593e-2 7.777285077116e-2 3.900726515376e-3 1.092802478503e-2 1.202188528816e-2 1.438044189557e-2 4.772292695614e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981329404480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205085179410e0 4.062266276826e-1 1.160824091769e0 1.127117611111e0 1.854979819915e0 1.565131831864e-1 7.914481174503e-2 -5.726415804890e-2 5.262882849154e-3 1.676207893825e-2 1.342434045515e-2 9.210440815738e-3 4.042494651964e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986906307061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212063291002e0 4.024758960469e-1 1.173727742986e0 1.129936421388e0 1.857230789896e0 1.511042468971e-1 7.507616304362e-2 -6.264799496320e-2 5.194758068685e-3 1.643892387540e-2 1.317533447642e-2 9.213880178676e-3 3.916854164300e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965475533483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176244180113e0 4.223699370510e-1 1.670279073916e0 1.122128295194e0 1.333542963287e0 2.024922060217e-3 8.112517343041e-2 1.083647786466e-1 4.235227927717e-3 1.160732469844e-2 1.359558861904e-2 1.512115137821e-2 4.836917160919e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.619016254409e-2" y3="-1.771752057286e-2" z3="4.048933443268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186549847324e0" y3="6.896602619712e-1" z3="-6.716582079343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153875841533e0" y3="2.132061301065e0" z3="-3.245608619689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.494474354049e-2" y3="2.884527685958e0" z3="6.203406189826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521106527536e0" y3="-5.450453994489e-3" z3="7.925329547047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274459208552e0" y3="6.819150674600e-1" z3="-2.116143371467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283978656958e0" y3="2.190085438848e0" z3="-1.344678564510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518526844588e0" y3="2.866337271492e0" z3="1.969324712030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956701333098e0" y3="1.943794489929e-2" z3="4.216198383518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714956751983e0" y3="7.201733298606e-1" z3="1.725892672289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691861670710e0" y3="2.142911729215e0" z3="4.740342273574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907511748124e0" y3="2.891740526912e0" z3="-1.723119177124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379476250858e0" y3="-1.262310103101e-2" z3="-4.020094339150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184746935010e0" y3="6.930250947908e-1" z3="-1.145186158424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209818277355e0" y3="2.145958324047e0" z3="-3.429968793663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405106648087e0" y3="2.879226006552e0" z3="3.039857145961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881391033376e0" y3="-1.683633894456e-2" z3="1.130393424325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650397074599e0" y3="6.866052856875e-1" z3="-2.211494897739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662911412195e0" y3="2.191287384287e0" z3="-9.750634255950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865525182870e0" y3="2.857920275193e0" z3="3.595046322347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229885077137e1" y3="-9.382197637553e-3" z3="1.968029645385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106438649562e1" y3="7.046905657327e-1" z3="2.131396107973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106375153495e1" y3="2.142562610257e0" z3="3.469265578473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227546658629e1" y3="2.862204867323e0" z3="3.917882666842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471867235351e1" y3="1.388571697948e-2" z3="-4.075165124666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351467657890e1" y3="6.925617813314e-1" z3="8.715665520913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347405143299e1" y3="2.152621554228e0" z3="-5.515640352857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474884886309e1" y3="2.899750431517e0" z3="-1.008075792035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724788996479e1" y3="-2.838171101261e-2" z3="-3.080711920071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594279078988e1" y3="7.384319633044e-1" z3="-3.765598564405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599765533314e1" y3="2.164149298867e0" z3="-1.051614780252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719586951841e1" y3="2.832649919440e0" z3="-3.969055973439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969672937076e1" y3="2.066898079367e-2" z3="3.387315633907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846940362483e1" y3="7.367233539487e-1" z3="-9.872651192119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842846736661e1" y3="2.111675899071e0" z3="-1.162398190258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965997578120e1" y3="2.871168605998e0" z3="-2.712699655771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.578931605449e-2" y3="4.240143507490e0" z3="3.128117095576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233589263096e0" y3="4.953099111481e0" z3="3.358827924182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230380573505e0" y3="6.379030529323e0" z3="4.848721321577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.774101788298e-3" y3="7.089696972692e0" z3="5.017313789865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497222868779e0" y3="4.272676680322e0" z3="3.826673674908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254865556866e0" y3="4.975535128231e0" z3="4.352238675607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239927604264e0" y3="6.373388676151e0" z3="4.779284004741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471883751441e0" y3="7.109252392643e0" z3="3.672879572930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936933020283e0" y3="4.288533775286e0" z3="2.221596055128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720337963895e0" y3="4.979679671587e0" z3="3.920824440720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727917086372e0" y3="6.402277150233e0" z3="3.233961661358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924933107566e0" y3="7.073139016069e0" z3="7.770109784616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387971434228e0" y3="4.242368660290e0" z3="2.546679273791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151802849685e0" y3="4.966721877332e0" z3="2.482916798901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164002527179e0" y3="6.386771909093e0" z3="1.689370439211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389512342879e0" y3="7.054858537113e0" z3="6.534115542797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843059265093e0" y3="4.259073094218e0" z3="5.315947300973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612358321715e0" y3="4.961942620290e0" z3="4.248174689996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610188815346e0" y3="6.364434012681e0" z3="2.874409260893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849823963516e0" y3="7.052477496199e0" z3="2.381869538943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229559577316e1" y3="4.255194041407e0" z3="5.408128579362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107149197669e1" y3="4.973155792743e0" z3="6.121837500019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105677145669e1" y3="6.392958939062e0" z3="4.685019142513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230405088358e1" y3="7.117370299676e0" z3="3.867493785236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475735342049e1" y3="4.302636409962e0" z3="2.852702866676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354416694844e1" y3="4.983409245860e0" z3="4.763326908786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354030325284e1" y3="6.397456407397e0" z3="4.789815041194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476949749354e1" y3="7.097200407945e0" z3="3.485038928754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722232736219e1" y3="4.264336935643e0" z3="7.877655082239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598656062905e1" y3="4.985173082276e0" z3="2.067783235666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597496912767e1" y3="6.385257538682e0" z3="2.296966795222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718535936006e1" y3="7.121534522468e0" z3="-8.772795209023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896514076e1" y3="4.269656276036e0" z3="1.356468272436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843595975654e1" y3="4.935190178011e0" z3="1.441166487063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848231966272e1" y3="6.378420442221e0" z3="-3.019417416187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968660051247e1" y3="7.102012903538e0" z3="3.382243927399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.066006423421e-2" y3="8.487048127622e0" z3="3.536855377133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229614450457e0" y3="9.218444699928e0" z3="3.360472609131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230440393991e0" y3="1.065387680485e1" z3="2.368769390872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.031305320395e-2" y3="1.137754737702e1" z3="7.359757177007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448321483547e0" y3="8.476416036230e0" z3="1.922589492957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197897064481e0" y3="9.168825616760e0" z3="-8.090053106913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222258897610e0" y3="1.064655977349e1" z3="-1.825618853295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489771045299e0" y3="1.135904593818e1" z3="4.265686447301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895042300268e0" y3="8.469910189947e0" z3="-3.495296242947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631709554229e0" y3="9.215509696081e0" z3="-2.240851583543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685382348702e0" y3="1.065686661156e1" z3="2.944665946678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913394142901e0" y3="1.133687294560e1" z3="1.797580268590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413558001528e0" y3="8.480379673719e0" z3="-2.435513432751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153957760084e0" y3="9.242765896966e0" z3="-3.727460933240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150938962028e0" y3="1.064660462517e1" z3="5.526943553769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360940365242e0" y3="1.131416732643e1" z3="2.358748874755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835186695767e0" y3="8.458633806929e0" z3="-1.682545762598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620068619487e0" y3="9.222830369730e0" z3="4.798512263546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610873343064e0" y3="1.059178271837e1" z3="1.665269725226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857192165538e0" y3="1.131063644851e1" z3="1.981148279641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232047114238e1" y3="8.452486811184e0" z3="3.474374766387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110930826322e1" y3="9.199547944199e0" z3="-2.868680562951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108033988862e1" y3="1.064333369146e1" z3="-1.213762654155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228190998480e1" y3="1.134714723060e1" z3="8.032368061561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479164379692e1" y3="8.493757297913e0" z3="9.164096278017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355647290990e1" y3="9.130478977344e0" z3="-2.494593908536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353359968609e1" y3="1.069341637588e1" z3="-2.630032449536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477241314336e1" y3="1.137663088297e1" z3="1.846688631980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721074635960e1" y3="8.554651082145e0" z3="1.545418487523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598352292644e1" y3="9.233661944275e0" z3="7.126465557739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598658450253e1" y3="1.066237022627e1" z3="2.470005350368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722376541490e1" y3="1.133696498598e1" z3="1.134270711814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965921563357e1" y3="8.509057624565e0" z3="3.418648151137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340039084e1" y3="9.228469944606e0" z3="2.629749427162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842653686169e1" y3="1.065336456051e1" z3="2.616794520600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967013958808e1" y3="1.136185673913e1" z3="2.645053438800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.672900482549e-3" y3="1.275754231270e1" z3="-2.309514615136e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207017157585e0" y3="1.349753707976e1" z3="1.274243437212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226643305826e0" y3="1.490443145038e1" z3="2.680460876939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.555418080585e-2" y3="1.563365227910e1" z3="-3.489162968669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492004845144e0" y3="1.275562674373e1" z3="1.030543197721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259468131577e0" y3="1.344424092278e1" z3="-2.650249291603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280139899507e0" y3="1.491743998981e1" z3="-3.579821458251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491348718618e0" y3="1.562616026129e1" z3="6.763599123412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909300131264e0" y3="1.275194357693e1" z3="3.417811437068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689602141849e0" y3="1.346700016125e1" z3="2.524786247906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682771599507e0" y3="1.490484045379e1" z3="2.482971295003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915189884041e0" y3="1.560313594767e1" z3="3.357941153944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372185821910e0" y3="1.273829104883e1" z3="3.855109603762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147705343478e0" y3="1.345765748253e1" z3="4.055887022017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151278611690e0" y3="1.487579641311e1" z3="3.592423143021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378128982158e0" y3="1.554870037423e1" z3="2.266189761885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848545893200e0" y3="1.272357843789e1" z3="2.808910278178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600544232408e0" y3="1.344276558157e1" z3="3.277193843623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582906362335e0" y3="1.484455580409e1" z3="2.050194883165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805533253121e0" y3="1.556979628636e1" z3="-1.768806808499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229147842549e1" y3="1.273985949934e1" z3="2.920070111420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106499327182e1" y3="1.341750701291e1" z3="2.538936847633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109034946310e1" y3="1.482626351314e1" z3="-1.073678798090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233338955185e1" y3="1.556326035868e1" z3="2.724967534662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472596914922e1" y3="1.277421811151e1" z3="1.942685627450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352363231987e1" y3="1.346670273207e1" z3="2.903932968301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352026933242e1" y3="1.490161956764e1" z3="2.300668344547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476865572048e1" y3="1.563136630821e1" z3="2.989482988157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724686421464e1" y3="1.277753479478e1" z3="-9.010544565232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595723399186e1" y3="1.352641843790e1" z3="-2.795284839686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599527701076e1" y3="1.494327129981e1" z3="3.088549969958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721830248243e1" y3="1.562155186614e1" z3="3.585444825402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968009393172e1" y3="1.278688070441e1" z3="2.420034800317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847434832071e1" y3="1.350451510486e1" z3="2.032546800786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846063869881e1" y3="1.490280839442e1" z3="2.801971032071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968929134368e1" y3="1.561099461010e1" z3="2.191899497104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.791876744920e-3" y3="1.709913101550e1" z3="-1.421772410408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230008266297e0" y3="1.776489057308e1" z3="2.558552085197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213883815415e0" y3="1.917539670428e1" z3="3.023271301207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433784689238e-2" y3="1.987035995377e1" z3="2.209342680839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476595966822e0" y3="1.702878892482e1" z3="2.036291322321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268618496755e0" y3="1.776991087856e1" z3="1.281398207176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266979026413e0" y3="1.915090821626e1" z3="2.277017448327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507155738416e0" y3="1.986343717760e1" z3="2.420155604570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905484772172e0" y3="1.700494853362e1" z3="3.002252676327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707043316586e0" y3="1.773058635426e1" z3="3.330890664802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722632650289e0" y3="1.915866575524e1" z3="2.849783829932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951195545880e0" y3="1.987787330284e1" z3="1.923685124532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399515968437e0" y3="1.697626719225e1" z3="-1.118700481837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123794622612e0" y3="1.773118748912e1" z3="-2.617106911685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166921031412e0" y3="1.917582701867e1" z3="1.572934515975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387057886006e0" y3="1.985355789014e1" z3="9.991694783546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848107707735e0" y3="1.702919649796e1" z3="-9.963361177141e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641971619599e0" y3="1.773208118679e1" z3="5.811999889996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630757882256e0" y3="1.913127404199e1" z3="9.511223794284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861779667561e0" y3="1.983214495827e1" z3="1.294995578548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230437011666e1" y3="1.698263535005e1" z3="-2.985807120101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106110955971e1" y3="1.771622537707e1" z3="-5.365510507194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108259707589e1" y3="1.911969466266e1" z3="7.207584784425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231171792909e1" y3="1.984731219169e1" z3="9.692660176763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479120193855e1" y3="1.702775312241e1" z3="2.216860235238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358917628641e1" y3="1.773892847712e1" z3="-1.933645884287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354319780909e1" y3="1.917652019860e1" z3="3.499016755451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475306494466e1" y3="1.987489059898e1" z3="4.253878967259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722466205764e1" y3="1.703933329684e1" z3="4.163471943245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599630378910e1" y3="1.774409291568e1" z3="3.185302465153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600178371983e1" y3="1.916184878286e1" z3="1.343514856772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721315600325e1" y3="1.983973811802e1" z3="8.788302692290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968531722944e1" y3="1.704808475902e1" z3="3.084124224580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845236156180e1" y3="1.775437598926e1" z3="3.983915040917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844382801881e1" y3="1.916469221528e1" z3="2.829416204736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967393596596e1" y3="1.988245847512e1" z3="2.324140847408e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.155609564353e-1" y3="1.651440030566e1" z3="-1.492395294564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676375101698e0" y3="1.730800324954e1" z3="-1.327553280625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304883468498e1" y3="1.734634432080e1" z3="-1.491838242435e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390633662663e0" y3="1.411251102903e1" z3="-1.566551054655e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042248612954e1" y3="1.509393240096e1" z3="-1.404188265681e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658351137035e1" y3="1.321737319567e1" z3="-1.311878605448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.167093996972e0" y3="9.799884496818e0" z3="-1.359140207459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888686682321e0" y3="8.891330671653e0" z3="-1.569605806382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352978145127e1" y3="9.908702290330e0" z3="-1.464926483979e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114756215378e0" y3="8.768334565221e0" z3="-1.538337458747e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042874796744e1" y3="8.740556245182e0" z3="-1.486959448064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788898934282e1" y3="6.759083735981e0" z3="-1.308300747078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.778830665068e0" y3="2.601436499145e0" z3="-1.543689652263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490598522910e0" y3="2.635078696208e0" z3="-1.491572331845e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397268594361e1" y3="2.645161381856e0" z3="-1.339800458745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303564141456e0" y3="1.481504033712e0" z3="-1.419786691283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769467374077e0" y3="1.515953088651e0" z3="-1.405698374954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659983126686e1" y3="2.706425446424e-1" z3="-1.576548714938e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0162,-.0177,.0405;-1.1865,.6897,-.0672;-1.1539,2.1321,-.3246;.0349,2.8845,.062;2.5211,-.0055,.0793;1.2745,.6819,-.2116;1.284,2.1901,-.1345;2.5185,2.8663,.1969;4.9567,.0194,.0422;3.715,.7202,.0173;3.6919,2.1429,.0474;4.9075,2.8917,-.1723;7.3795,-.0126,-.0402;6.1847,.693,-.1145;6.2098,2.146,-.343;7.4051,2.8792,.0304;9.8814,-.0168,.113;8.6504,.6866,-.2211;8.6629,2.1913,-.0975;9.8655,2.8579,.3595;12.2989,-.0094,.1968;11.0644,.7047,.2131;11.0638,2.1426,.3469;12.2755,2.8622,.3918;14.7187,.0139,-.0408;13.5147,.6926,.0872;13.4741,2.1526,-.0552;14.7488,2.8998,-.1008;17.2479,-.0284,-.3081;15.9428,.7384,-.3766;15.9977,2.1641,-.1052;17.1959,2.8326,-.0397;19.6967,.0207,.0339;18.4694,.7367,-.0987;18.4285,2.1117,-.1162;19.66,2.8712,-.2713;.0158,4.2401,.3128;-1.2336,4.9531,.3359;-1.2304,6.379,.4849;-.0038,7.0897,.5017;2.4972,4.2727,.3827;1.2549,4.9755,.4352;1.2399,6.3734,.4779;2.4719,7.1093,.3673;4.9369,4.2885,.2222;3.7203,4.9797,.3921;3.7279,6.4023,.3234;4.9249,7.0731,.0777;7.388,4.2424,.2547;6.1518,4.9667,.2483;6.164,6.3868,.1689;7.3895,7.0549,.0653;9.8431,4.2591,.5316;8.6124,4.9619,.4248;8.6102,6.3644,.2874;9.8498,7.0525,.2382;12.2956,4.2552,.5408;11.0715,4.9732,.6122;11.0568,6.393,.4685;12.3041,7.1174,.3867;14.7574,4.3026,.2853;13.5442,4.9834,.4763;13.5403,6.3975,.479;14.7695,7.0972,.3485;17.2223,4.2643,.0788;15.9866,4.9852,.2068;15.975,6.3853,.2297;17.1854,7.1215,-.0877;19.679,4.2697,.1356;18.436,4.9352,.1441;18.4823,6.3784,-.0302;19.6866,7.102,.3382;-.0307,8.487,.3537;-1.2296,9.2184,.336;-1.2304,10.6539,.2369;-.0203,11.3775,.0736;2.4483,8.4764,.1923;1.1979,9.1688,-.0081;1.2223,10.6466,-.1826;2.4898,11.359,.0427;4.895,8.4699,-.3495;3.6317,9.2155,-.2241;3.6854,10.6569,.0294;4.9134,11.3369,.1798;7.4136,8.4804,-.2436;6.154,9.2428,-.3727;6.1509,10.6466,.0553;7.3609,11.3142,.2359;9.8352,8.4586,-.1683;8.6201,9.2228,.048;8.6109,10.5918,.1665;9.8572,11.3106,.1981;12.3205,8.4525,.0347;11.1093,9.1995,-.2869;11.0803,10.6433,-.0012;12.2819,11.3471,.0803;14.7916,8.4938,.0916;13.5565,9.1305,-.2495;13.5336,10.6934,-.263;14.7724,11.3766,.0185;17.2107,8.5547,.1545;15.9835,9.2337,.0713;15.9866,10.6624,.0247;17.2238,11.337,.1134;19.6592,8.5091,.3419;18.4234,9.2285,.263;18.4265,10.6534,.2617;19.6701,11.3619,.2645;-.0067,12.7575,-.0023;-1.207,13.4975,.1274;-1.2266,14.9044,.0268;-.0156,15.6337,-.3489;2.492,12.7556,.1031;1.2595,13.4442,-.265;1.2801,14.9174,-.358;2.4913,15.6262,.0676;4.9093,12.7519,.3418;3.6896,13.467,.2525;3.6828,14.9048,.2483;4.9152,15.6031,.3358;7.3722,12.7383,.3855;6.1477,13.4577,.4056;6.1513,14.8758,.3592;7.3781,15.5487,.2266;9.8485,12.7236,.2809;8.6005,13.4428,.3277;8.5829,14.8446,.205;9.8055,15.5698,-.1769;12.2915,12.7399,.292;11.065,13.4175,.2539;11.0903,14.8263,-.1074;12.3334,15.5633,.0272;14.726,12.7742,.1943;13.5236,13.4667,.2904;13.5203,14.9016,.2301;14.7687,15.6314,.2989;17.2469,12.7775,-.0901;15.9572,13.5264,-.028;15.9953,14.9433,.3089;17.2183,15.6216,.3585;19.6801,12.7869,.242;18.4743,13.5045,.2033;18.4606,14.9028,.2802;19.6893,15.611,.2192;.0028,17.0991,-.1422;-1.23,17.7649,.2559;-1.2139,19.1754,.3023;.0243,19.8704,.2209;2.4766,17.0288,.2036;1.2686,17.7699,.1281;1.267,19.1509,.2277;2.5072,19.8634,.242;4.9055,17.0049,.3002;3.707,17.7306,.3331;3.7226,19.1587,.285;4.9512,19.8779,.1924;7.3995,16.9763,-.1119;6.1238,17.7312,-.0262;6.1669,19.1758,.1573;7.3871,19.8536,.0999;9.8481,17.0292,-.001;8.642,17.7321,.0581;8.6308,19.1313,.0951;9.8618,19.8321,.1295;12.3044,16.9826,-.2986;11.0611,17.7162,-.0537;11.0826,19.1197,.0721;12.3117,19.8473,.0969;14.7912,17.0278,.2217;13.5892,17.7389,-.1934;13.5432,19.1765,.035;14.7531,19.8749,.0425;17.2247,17.0393,.4163;15.9963,17.7441,.3185;16.0018,19.1618,.1344;17.2132,19.8397,.0879;19.6853,17.0481,.3084;18.4524,17.7544,.3984;18.4438,19.1647,.2829;19.6739,19.8825,.2324;-.1156,16.5144,-1.4924;6.6764,17.308,-1.3276;13.0488,17.3463,-1.4918;1.3906,14.1125,-1.5666;10.4225,15.0939,-1.4042;16.5835,13.2174,-1.3119;1.1671,9.7999,-1.3591;6.8887,8.8913,-1.5696;13.5298,9.9087,-1.4649;4.1148,8.7683,-1.5383;10.4287,8.7406,-1.487;17.889,6.7591,-1.3083;-1.7788,2.6014,-1.5437;5.4906,2.6351,-1.4916;13.9727,2.6452,-1.3398;1.3036,1.4815,-1.4198;8.7695,1.516,-1.4057;16.5998,.2706,-1.5765;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="131">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.619016254409e-2" y3="-1.771752057286e-2" z3="4.048933443268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186549847324e0" y3="6.896602619712e-1" z3="-6.716582079343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153875841533e0" y3="2.132061301065e0" z3="-3.245608619689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.494474354049e-2" y3="2.884527685958e0" z3="6.203406189826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521106527536e0" y3="-5.450453994489e-3" z3="7.925329547047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274459208552e0" y3="6.819150674600e-1" z3="-2.116143371467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283978656958e0" y3="2.190085438848e0" z3="-1.344678564510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518526844588e0" y3="2.866337271492e0" z3="1.969324712030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956701333098e0" y3="1.943794489929e-2" z3="4.216198383518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714956751983e0" y3="7.201733298606e-1" z3="1.725892672289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691861670710e0" y3="2.142911729215e0" z3="4.740342273574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907511748124e0" y3="2.891740526912e0" z3="-1.723119177124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379476250858e0" y3="-1.262310103101e-2" z3="-4.020094339150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184746935010e0" y3="6.930250947908e-1" z3="-1.145186158424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209818277355e0" y3="2.145958324047e0" z3="-3.429968793663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405106648087e0" y3="2.879226006552e0" z3="3.039857145961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881391033376e0" y3="-1.683633894456e-2" z3="1.130393424325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650397074599e0" y3="6.866052856875e-1" z3="-2.211494897739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662911412195e0" y3="2.191287384287e0" z3="-9.750634255950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865525182870e0" y3="2.857920275193e0" z3="3.595046322347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229885077137e1" y3="-9.382197637553e-3" z3="1.968029645385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106438649562e1" y3="7.046905657327e-1" z3="2.131396107973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106375153495e1" y3="2.142562610257e0" z3="3.469265578473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227546658629e1" y3="2.862204867323e0" z3="3.917882666842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471867235351e1" y3="1.388571697948e-2" z3="-4.075165124666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351467657890e1" y3="6.925617813314e-1" z3="8.715665520913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347405143299e1" y3="2.152621554228e0" z3="-5.515640352857e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474884886309e1" y3="2.899750431517e0" z3="-1.008075792035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724788996479e1" y3="-2.838171101261e-2" z3="-3.080711920071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594279078988e1" y3="7.384319633044e-1" z3="-3.765598564405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599765533314e1" y3="2.164149298867e0" z3="-1.051614780252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719586951841e1" y3="2.832649919440e0" z3="-3.969055973439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969672937076e1" y3="2.066898079367e-2" z3="3.387315633907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846940362483e1" y3="7.367233539487e-1" z3="-9.872651192119e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842846736661e1" y3="2.111675899071e0" z3="-1.162398190258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965997578120e1" y3="2.871168605998e0" z3="-2.712699655771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.578931605449e-2" y3="4.240143507490e0" z3="3.128117095576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233589263096e0" y3="4.953099111481e0" z3="3.358827924182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230380573505e0" y3="6.379030529323e0" z3="4.848721321577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.774101788298e-3" y3="7.089696972692e0" z3="5.017313789865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497222868779e0" y3="4.272676680322e0" z3="3.826673674908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254865556866e0" y3="4.975535128231e0" z3="4.352238675607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239927604264e0" y3="6.373388676151e0" z3="4.779284004741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471883751441e0" y3="7.109252392643e0" z3="3.672879572930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936933020283e0" y3="4.288533775286e0" z3="2.221596055128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720337963895e0" y3="4.979679671587e0" z3="3.920824440720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727917086372e0" y3="6.402277150233e0" z3="3.233961661358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924933107566e0" y3="7.073139016069e0" z3="7.770109784616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387971434228e0" y3="4.242368660290e0" z3="2.546679273791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151802849685e0" y3="4.966721877332e0" z3="2.482916798901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164002527179e0" y3="6.386771909093e0" z3="1.689370439211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389512342879e0" y3="7.054858537113e0" z3="6.534115542797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843059265093e0" y3="4.259073094218e0" z3="5.315947300973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612358321715e0" y3="4.961942620290e0" z3="4.248174689996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610188815346e0" y3="6.364434012681e0" z3="2.874409260893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849823963516e0" y3="7.052477496199e0" z3="2.381869538943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229559577316e1" y3="4.255194041407e0" z3="5.408128579362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107149197669e1" y3="4.973155792743e0" z3="6.121837500019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105677145669e1" y3="6.392958939062e0" z3="4.685019142513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230405088358e1" y3="7.117370299676e0" z3="3.867493785236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475735342049e1" y3="4.302636409962e0" z3="2.852702866676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354416694844e1" y3="4.983409245860e0" z3="4.763326908786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354030325284e1" y3="6.397456407397e0" z3="4.789815041194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476949749354e1" y3="7.097200407945e0" z3="3.485038928754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722232736219e1" y3="4.264336935643e0" z3="7.877655082239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598656062905e1" y3="4.985173082276e0" z3="2.067783235666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597496912767e1" y3="6.385257538682e0" z3="2.296966795222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718535936006e1" y3="7.121534522468e0" z3="-8.772795209023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896514076e1" y3="4.269656276036e0" z3="1.356468272436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843595975654e1" y3="4.935190178011e0" z3="1.441166487063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848231966272e1" y3="6.378420442221e0" z3="-3.019417416187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968660051247e1" y3="7.102012903538e0" z3="3.382243927399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.066006423421e-2" y3="8.487048127622e0" z3="3.536855377133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229614450457e0" y3="9.218444699928e0" z3="3.360472609131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230440393991e0" y3="1.065387680485e1" z3="2.368769390872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.031305320395e-2" y3="1.137754737702e1" z3="7.359757177007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448321483547e0" y3="8.476416036230e0" z3="1.922589492957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197897064481e0" y3="9.168825616760e0" z3="-8.090053106913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222258897610e0" y3="1.064655977349e1" z3="-1.825618853295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489771045299e0" y3="1.135904593818e1" z3="4.265686447301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895042300268e0" y3="8.469910189947e0" z3="-3.495296242947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631709554229e0" y3="9.215509696081e0" z3="-2.240851583543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685382348702e0" y3="1.065686661156e1" z3="2.944665946678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913394142901e0" y3="1.133687294560e1" z3="1.797580268590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413558001528e0" y3="8.480379673719e0" z3="-2.435513432751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153957760084e0" y3="9.242765896966e0" z3="-3.727460933240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150938962028e0" y3="1.064660462517e1" z3="5.526943553769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360940365242e0" y3="1.131416732643e1" z3="2.358748874755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835186695767e0" y3="8.458633806929e0" z3="-1.682545762598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620068619487e0" y3="9.222830369730e0" z3="4.798512263546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610873343064e0" y3="1.059178271837e1" z3="1.665269725226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857192165538e0" y3="1.131063644851e1" z3="1.981148279641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232047114238e1" y3="8.452486811184e0" z3="3.474374766387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110930826322e1" y3="9.199547944199e0" z3="-2.868680562951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108033988862e1" y3="1.064333369146e1" z3="-1.213762654155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228190998480e1" y3="1.134714723060e1" z3="8.032368061561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479164379692e1" y3="8.493757297913e0" z3="9.164096278017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355647290990e1" y3="9.130478977344e0" z3="-2.494593908536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353359968609e1" y3="1.069341637588e1" z3="-2.630032449536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477241314336e1" y3="1.137663088297e1" z3="1.846688631980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721074635960e1" y3="8.554651082145e0" z3="1.545418487523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598352292644e1" y3="9.233661944275e0" z3="7.126465557739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598658450253e1" y3="1.066237022627e1" z3="2.470005350368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722376541490e1" y3="1.133696498598e1" z3="1.134270711814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965921563357e1" y3="8.509057624565e0" z3="3.418648151137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340039084e1" y3="9.228469944606e0" z3="2.629749427162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842653686169e1" y3="1.065336456051e1" z3="2.616794520600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967013958808e1" y3="1.136185673913e1" z3="2.645053438800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.672900482549e-3" y3="1.275754231270e1" z3="-2.309514615136e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207017157585e0" y3="1.349753707976e1" z3="1.274243437212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226643305826e0" y3="1.490443145038e1" z3="2.680460876939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.555418080585e-2" y3="1.563365227910e1" z3="-3.489162968669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492004845144e0" y3="1.275562674373e1" z3="1.030543197721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259468131577e0" y3="1.344424092278e1" z3="-2.650249291603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280139899507e0" y3="1.491743998981e1" z3="-3.579821458251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491348718618e0" y3="1.562616026129e1" z3="6.763599123412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909300131264e0" y3="1.275194357693e1" z3="3.417811437068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689602141849e0" y3="1.346700016125e1" z3="2.524786247906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682771599507e0" y3="1.490484045379e1" z3="2.482971295003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915189884041e0" y3="1.560313594767e1" z3="3.357941153944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372185821910e0" y3="1.273829104883e1" z3="3.855109603762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147705343478e0" y3="1.345765748253e1" z3="4.055887022017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151278611690e0" y3="1.487579641311e1" z3="3.592423143021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378128982158e0" y3="1.554870037423e1" z3="2.266189761885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848545893200e0" y3="1.272357843789e1" z3="2.808910278178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600544232408e0" y3="1.344276558157e1" z3="3.277193843623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582906362335e0" y3="1.484455580409e1" z3="2.050194883165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805533253121e0" y3="1.556979628636e1" z3="-1.768806808499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229147842549e1" y3="1.273985949934e1" z3="2.920070111420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106499327182e1" y3="1.341750701291e1" z3="2.538936847633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109034946310e1" y3="1.482626351314e1" z3="-1.073678798090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233338955185e1" y3="1.556326035868e1" z3="2.724967534662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472596914922e1" y3="1.277421811151e1" z3="1.942685627450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352363231987e1" y3="1.346670273207e1" z3="2.903932968301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352026933242e1" y3="1.490161956764e1" z3="2.300668344547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476865572048e1" y3="1.563136630821e1" z3="2.989482988157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724686421464e1" y3="1.277753479478e1" z3="-9.010544565232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595723399186e1" y3="1.352641843790e1" z3="-2.795284839686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599527701076e1" y3="1.494327129981e1" z3="3.088549969958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721830248243e1" y3="1.562155186614e1" z3="3.585444825402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968009393172e1" y3="1.278688070441e1" z3="2.420034800317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847434832071e1" y3="1.350451510486e1" z3="2.032546800786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846063869881e1" y3="1.490280839442e1" z3="2.801971032071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968929134368e1" y3="1.561099461010e1" z3="2.191899497104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.791876744920e-3" y3="1.709913101550e1" z3="-1.421772410408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230008266297e0" y3="1.776489057308e1" z3="2.558552085197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213883815415e0" y3="1.917539670428e1" z3="3.023271301207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433784689238e-2" y3="1.987035995377e1" z3="2.209342680839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476595966822e0" y3="1.702878892482e1" z3="2.036291322321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268618496755e0" y3="1.776991087856e1" z3="1.281398207176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266979026413e0" y3="1.915090821626e1" z3="2.277017448327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507155738416e0" y3="1.986343717760e1" z3="2.420155604570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905484772172e0" y3="1.700494853362e1" z3="3.002252676327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707043316586e0" y3="1.773058635426e1" z3="3.330890664802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722632650289e0" y3="1.915866575524e1" z3="2.849783829932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951195545880e0" y3="1.987787330284e1" z3="1.923685124532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399515968437e0" y3="1.697626719225e1" z3="-1.118700481837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123794622612e0" y3="1.773118748912e1" z3="-2.617106911685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166921031412e0" y3="1.917582701867e1" z3="1.572934515975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387057886006e0" y3="1.985355789014e1" z3="9.991694783546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848107707735e0" y3="1.702919649796e1" z3="-9.963361177141e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641971619599e0" y3="1.773208118679e1" z3="5.811999889996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630757882256e0" y3="1.913127404199e1" z3="9.511223794284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861779667561e0" y3="1.983214495827e1" z3="1.294995578548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230437011666e1" y3="1.698263535005e1" z3="-2.985807120101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106110955971e1" y3="1.771622537707e1" z3="-5.365510507194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108259707589e1" y3="1.911969466266e1" z3="7.207584784425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231171792909e1" y3="1.984731219169e1" z3="9.692660176763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479120193855e1" y3="1.702775312241e1" z3="2.216860235238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358917628641e1" y3="1.773892847712e1" z3="-1.933645884287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354319780909e1" y3="1.917652019860e1" z3="3.499016755451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475306494466e1" y3="1.987489059898e1" z3="4.253878967259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722466205764e1" y3="1.703933329684e1" z3="4.163471943245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599630378910e1" y3="1.774409291568e1" z3="3.185302465153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600178371983e1" y3="1.916184878286e1" z3="1.343514856772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721315600325e1" y3="1.983973811802e1" z3="8.788302692290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968531722944e1" y3="1.704808475902e1" z3="3.084124224580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845236156180e1" y3="1.775437598926e1" z3="3.983915040917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844382801881e1" y3="1.916469221528e1" z3="2.829416204736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967393596596e1" y3="1.988245847512e1" z3="2.324140847408e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.155609564353e-1" y3="1.651440030566e1" z3="-1.492395294564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676375101698e0" y3="1.730800324954e1" z3="-1.327553280625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304883468498e1" y3="1.734634432080e1" z3="-1.491838242435e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390633662663e0" y3="1.411251102903e1" z3="-1.566551054655e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042248612954e1" y3="1.509393240096e1" z3="-1.404188265681e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658351137035e1" y3="1.321737319567e1" z3="-1.311878605448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.167093996972e0" y3="9.799884496818e0" z3="-1.359140207459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888686682321e0" y3="8.891330671653e0" z3="-1.569605806382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352978145127e1" y3="9.908702290330e0" z3="-1.464926483979e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114756215378e0" y3="8.768334565221e0" z3="-1.538337458747e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042874796744e1" y3="8.740556245182e0" z3="-1.486959448064e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788898934282e1" y3="6.759083735981e0" z3="-1.308300747078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.778830665068e0" y3="2.601436499145e0" z3="-1.543689652263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490598522910e0" y3="2.635078696208e0" z3="-1.491572331845e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397268594361e1" y3="2.645161381856e0" z3="-1.339800458745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303564141456e0" y3="1.481504033712e0" z3="-1.419786691283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769467374077e0" y3="1.515953088651e0" z3="-1.405698374954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659983126686e1" y3="2.706425446424e-1" z3="-1.576548714938e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0162,-.0177,.0405;-1.1865,.6897,-.0672;-1.1539,2.1321,-.3246;.0349,2.8845,.062;2.5211,-.0055,.0793;1.2745,.6819,-.2116;1.284,2.1901,-.1345;2.5185,2.8663,.1969;4.9567,.0194,.0422;3.715,.7202,.0173;3.6919,2.1429,.0474;4.9075,2.8917,-.1723;7.3795,-.0126,-.0402;6.1847,.693,-.1145;6.2098,2.146,-.343;7.4051,2.8792,.0304;9.8814,-.0168,.113;8.6504,.6866,-.2211;8.6629,2.1913,-.0975;9.8655,2.8579,.3595;12.2989,-.0094,.1968;11.0644,.7047,.2131;11.0638,2.1426,.3469;12.2755,2.8622,.3918;14.7187,.0139,-.0408;13.5147,.6926,.0872;13.4741,2.1526,-.0552;14.7488,2.8998,-.1008;17.2479,-.0284,-.3081;15.9428,.7384,-.3766;15.9977,2.1641,-.1052;17.1959,2.8326,-.0397;19.6967,.0207,.0339;18.4694,.7367,-.0987;18.4285,2.1117,-.1162;19.66,2.8712,-.2713;.0158,4.2401,.3128;-1.2336,4.9531,.3359;-1.2304,6.379,.4849;-.0038,7.0897,.5017;2.4972,4.2727,.3827;1.2549,4.9755,.4352;1.2399,6.3734,.4779;2.4719,7.1093,.3673;4.9369,4.2885,.2222;3.7203,4.9797,.3921;3.7279,6.4023,.3234;4.9249,7.0731,.0777;7.388,4.2424,.2547;6.1518,4.9667,.2483;6.164,6.3868,.1689;7.3895,7.0549,.0653;9.8431,4.2591,.5316;8.6124,4.9619,.4248;8.6102,6.3644,.2874;9.8498,7.0525,.2382;12.2956,4.2552,.5408;11.0715,4.9732,.6122;11.0568,6.393,.4685;12.3041,7.1174,.3867;14.7574,4.3026,.2853;13.5442,4.9834,.4763;13.5403,6.3975,.479;14.7695,7.0972,.3485;17.2223,4.2643,.0788;15.9866,4.9852,.2068;15.975,6.3853,.2297;17.1854,7.1215,-.0877;19.679,4.2697,.1356;18.436,4.9352,.1441;18.4823,6.3784,-.0302;19.6866,7.102,.3382;-.0307,8.487,.3537;-1.2296,9.2184,.336;-1.2304,10.6539,.2369;-.0203,11.3775,.0736;2.4483,8.4764,.1923;1.1979,9.1688,-.0081;1.2223,10.6466,-.1826;2.4898,11.359,.0427;4.895,8.4699,-.3495;3.6317,9.2155,-.2241;3.6854,10.6569,.0294;4.9134,11.3369,.1798;7.4136,8.4804,-.2436;6.154,9.2428,-.3727;6.1509,10.6466,.0553;7.3609,11.3142,.2359;9.8352,8.4586,-.1683;8.6201,9.2228,.048;8.6109,10.5918,.1665;9.8572,11.3106,.1981;12.3205,8.4525,.0347;11.1093,9.1995,-.2869;11.0803,10.6433,-.0012;12.2819,11.3471,.0803;14.7916,8.4938,.0916;13.5565,9.1305,-.2495;13.5336,10.6934,-.263;14.7724,11.3766,.0185;17.2107,8.5547,.1545;15.9835,9.2337,.0713;15.9866,10.6624,.0247;17.2238,11.337,.1134;19.6592,8.5091,.3419;18.4234,9.2285,.263;18.4265,10.6534,.2617;19.6701,11.3619,.2645;-.0067,12.7575,-.0023;-1.207,13.4975,.1274;-1.2266,14.9044,.0268;-.0156,15.6337,-.3489;2.492,12.7556,.1031;1.2595,13.4442,-.265;1.2801,14.9174,-.358;2.4913,15.6262,.0676;4.9093,12.7519,.3418;3.6896,13.467,.2525;3.6828,14.9048,.2483;4.9152,15.6031,.3358;7.3722,12.7383,.3855;6.1477,13.4577,.4056;6.1513,14.8758,.3592;7.3781,15.5487,.2266;9.8485,12.7236,.2809;8.6005,13.4428,.3277;8.5829,14.8446,.205;9.8055,15.5698,-.1769;12.2915,12.7399,.292;11.065,13.4175,.2539;11.0903,14.8263,-.1074;12.3334,15.5633,.0272;14.726,12.7742,.1943;13.5236,13.4667,.2904;13.5203,14.9016,.2301;14.7687,15.6314,.2989;17.2469,12.7775,-.0901;15.9572,13.5264,-.028;15.9953,14.9433,.3089;17.2183,15.6216,.3585;19.6801,12.7869,.242;18.4743,13.5045,.2033;18.4606,14.9028,.2802;19.6893,15.611,.2192;.0028,17.0991,-.1422;-1.23,17.7649,.2559;-1.2139,19.1754,.3023;.0243,19.8704,.2209;2.4766,17.0288,.2036;1.2686,17.7699,.1281;1.267,19.1509,.2277;2.5072,19.8634,.242;4.9055,17.0049,.3002;3.707,17.7306,.3331;3.7226,19.1587,.285;4.9512,19.8779,.1924;7.3995,16.9763,-.1119;6.1238,17.7312,-.0262;6.1669,19.1758,.1573;7.3871,19.8536,.0999;9.8481,17.0292,-.001;8.642,17.7321,.0581;8.6308,19.1313,.0951;9.8618,19.8321,.1295;12.3044,16.9826,-.2986;11.0611,17.7162,-.0537;11.0826,19.1197,.0721;12.3117,19.8473,.0969;14.7912,17.0278,.2217;13.5892,17.7389,-.1934;13.5432,19.1765,.035;14.7531,19.8749,.0425;17.2247,17.0393,.4163;15.9963,17.7441,.3185;16.0018,19.1618,.1344;17.2132,19.8397,.0879;19.6853,17.0481,.3084;18.4524,17.7544,.3984;18.4438,19.1647,.2829;19.6739,19.8825,.2324;-.1156,16.5144,-1.4924;6.6764,17.308,-1.3276;13.0488,17.3463,-1.4918;1.3906,14.1125,-1.5666;10.4225,15.0939,-1.4042;16.5835,13.2174,-1.3119;1.1671,9.7999,-1.3591;6.8887,8.8913,-1.5696;13.5298,9.9087,-1.4649;4.1148,8.7683,-1.5383;10.4287,8.7406,-1.487;17.889,6.7591,-1.3083;-1.7788,2.6014,-1.5437;5.4906,2.6351,-1.4916;13.9727,2.6452,-1.3398;1.3036,1.4815,-1.4198;8.7695,1.516,-1.4057;16.5998,.2706,-1.5765;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35888.7217370</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35793.2599459</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5370461</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40031.4040503</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35429.2157272</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3514123</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.1598626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35786.2073700</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3638383</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.0995451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35789.4138914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2341097</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.1870710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35795.4245158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2103576</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.1927971</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35806.3951664</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1582534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.3874072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.5960998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1099218</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1145116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3991700</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0340464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.9296133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.3141916</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0512066</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.7099662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4509579</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0459084</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8528872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3285534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0576221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.5661644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4537885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0397850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9867834</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7343772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0348817</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3588941</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1515249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4933407</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2878753</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304258</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5321488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4407848</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5213488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4774310</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304740</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5122012</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4928378</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307579</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5218016</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5037213</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306847</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5418686</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5291771</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304662</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5647672</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5575333</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302830</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.559210</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.616656704039e-3 1.238256404250e-2 -1.952588867067e-2 -4.529194524487e-2 -4.399026025636e-2 2.161973004206e-3 3.669601730346e-2 6.087567831210e-2 5.225382046651e-3 1.188777962032e-2 -7.653184674756e-3 -2.768119603876e-2 -5.992548327563e-2 -4.767526288224e-2 -8.600450724154e-3 3.754637968231e-2 -1.778588080628e-3 -2.311269160610e-2 -8.163302597135e-2 -1.290882458711e-3 2.665570045104e-2 7.671243269504e-3 -1.022389791138e-2 -3.849982398182e-2 -1.173654092199e-2 -6.765617986183e-2 2.793201230317e-2 -1.918981968374e-2 7.019265503570e-2 1.657359127342e-3 -2.167989852181e-2 -3.741690203111e-2 -6.927734524654e-2 1.534165306122e-2 -7.189433114427e-3 -4.301507516376e-2 6.745008556864e-2 2.624960252958e-2 1.911921003959e-3 -1.072521428499e-2 1.901775208050e-3 4.408665357024e-3 -5.247811353265e-3 -1.168229707454e-2 -1.825456362361e-4 -7.465505607113e-6 -4.646089569857e-3 2.405198596094e-2 -3.493323245332e-2 -4.774721690904e-3 
-2.303072998582e-2 -1.155693222369e-2 1.116372325301e-2 -5.027646365824e-2 -5.173376013777e-2 -1.473988267453e-2 4.476932728592e-3 -3.791168774443e-2 1.991667336658e-2 2.140784017037e-2 1.003704235205e-1 -3.570314322815e-2 2.260806415117e-2 4.574338401465e-2 -5.590333201478e-2 -3.351436511034e-3 7.895741374973e-2 -2.512665764315e-2 9.921370019550e-3 -8.918337373662e-3 -8.356861375380e-3 -8.576926480441e-3 -2.140596949672e-2 -2.463041224807e-2 2.641032890127e-3 -5.270635702373e-2 3.831806594280e-2 6.457299085101e-2 9.493349962475e-3 -4.058171509345e-2 -1.759333823314e-2 -1.926486344954e-2 4.019900862890e-2 -3.409820490223e-2 -1.061411637892e-1 1.181090510543e-1 -6.861153657287e-2 2.952782893146e-2 -1.463332051637e-3 1.325720547143e-2 -3.940497747537e-2 1.365437472316e-4 -1.826988502914e-2 5.557327656296e-2 -4.310019635916e-2 3.061275624800e-2 3.040335852462e-2 -4.957436733029e-2 1.032855908357e-2 4.491373759811e-2 -5.533996474950e-2 -3.388951661940e-2 -4.449901902131e-2 6.269322745583e-2 -1.711909847009e-2 
4.018794173562e-3 2.377588857660e-2 5.295207429710e-3 -2.388369936772e-2 5.455709541643e-2 5.405080592350e-3 4.669603461508e-3 -4.300975418875e-2 -2.173010213682e-2 -7.490669520304e-2 5.074858410346e-2 -4.325555868473e-2 5.057088714425e-2 1.615539986569e-2 3.751143543812e-2 -4.253414146487e-3 3.095420564228e-2 -1.695551335839e-2 8.575134219159e-4 -1.480369170858e-2 3.756556274757e-2 1.524773561241e-2 1.288391713346e-2 8.333889494002e-2 2.847960159585e-2 1.049075526566e-2 4.834649321303e-2 3.674971985727e-2 2.663492342736e-2 1.879200674338e-2 -2.130585432500e-2 6.875124765037e-2 -2.173707373497e-2 3.831508937064e-2 1.190571460699e-3 -3.299548040002e-3 -4.948955173887e-2 -3.547851620048e-2 1.560207547491e-2 3.439619425140e-3 4.039592354008e-2 -1.235346151115e-2 -2.527046455273e-2 -5.787771741644e-2 1.896604143399e-2 2.659389549172e-2 5.493535613958e-2 -2.081171640488e-2 -2.154914588752e-2 -7.578461546071e-2 4.672848505184e-2 2.529258102693e-2 5.574217605926e-2 -1.161429169611e-2 7.516400927029e-2 
-1.610805545800e-1 -2.585063134153e-2 -6.832068256244e-2 7.826702049572e-2 -9.114968384092e-3 7.659506239315e-2 -2.260101607176e-2 8.127296223865e-2 -8.216980863982e-3 8.815405449363e-2 -5.499625865636e-2 1.237869635862e-2 -2.271024607736e-2 -1.287389342348e-2 -8.780537601711e-2 -2.056958624606e-2 4.802323537629e-3 -1.701025733823e-2 -1.721662642192e-2 2.043349504528e-2 -1.266050427085e-2 2.972047849695e-2 -1.986603608523e-2 1.965525978209e-2 1.387082319272e-2 -2.115553564855e-2 3.013491876943e-2 -2.831987957960e-2 1.193123676693e-2 5.477009332133e-3 -6.575772318273e-2 -2.690927337904e-3 -1.237622249238e-1 3.711750884420e-2 9.265520256275e-3 1.288157135376e-2 7.298454512447e-3 1.587123818774e-2 8.716758751949e-3 2.473747866625e-2 1.064481248877e-2 -2.714721715681e-2 5.903125363637e-2 2.685371113396e-2 -4.894877532171e-2 -1.783003374679e-2 3.971268760439e-3 9.570025724231e-2 1.004030150102e-2 2.650164103969e-2 3.902181655434e-2 -1.669565631650e-2 9.046359829995e-3 -3.903357148451e-2 4.576378709127e-2 
-5.529243324521e-2 -6.775973821915e-2 4.146174987492e-2 1.958971178460e-2 5.916273918278e-3 1.579317802554e-3 2.359517662426e-2 1.085631542275e-2 -5.245041179556e-2 2.872233663445e-2 -3.707696937633e-2 1.118122955561e-2 -2.658566711719e-2 3.542186582654e-2 -5.973158040394e-2 -2.124505132700e-2 4.349716554793e-2 4.470989404087e-2 -1.996057354505e-2 -2.843766847301e-2 -3.342425868405e-2 -2.615755633981e-2 -4.328523123869e-2 9.008192485211e-2 -2.323237437214e-2 3.656630460681e-2 -8.847881781720e-2 -3.182215687888e-2 -1.299440951792e-2 -3.131273907673e-2 -4.396237288805e-2 7.262301753234e-2 -1.146639636134e-3 -1.684842144451e-2 -2.028157410678e-2 9.277202803749e-2 5.083494238416e-3 -5.437337934717e-3 -2.353883460435e-2 -4.496231738465e-3 1.944501348719e-2 3.207722864240e-2 -2.137507286638e-2 1.109517842545e-2 5.897919291633e-2 -1.862630884179e-2 -3.299338151837e-2 3.829010955186e-2 -5.729114919990e-2 1.283425441331e-2 -7.022998754198e-2 2.008404295609e-2 7.910958539943e-4 2.245962304194e-2 -8.256487785167e-3 
5.870132084802e-2 3.260601393603e-2 -1.049583755193e-2 -4.876356766299e-2 3.979310574610e-2 -2.148176787820e-2 4.391867621911e-2 4.647974318763e-2 2.593841421097e-2 6.282988401295e-3 1.882365635142e-2 -2.530046732451e-2 3.887823384103e-3 2.297908483339e-2 1.588889489544e-2 -9.303023556706e-3 -3.928954651617e-2 -1.007449822040e-2 4.504337926874e-2 1.238563245736e-2 3.502647186813e-4 -7.265532275144e-2 -1.585830688492e-2 -2.623459458956e-3 4.834405014225e-2 -2.847030393753e-2 1.894321145506e-3 4.168437120771e-3 5.985745656868e-2 4.552462293042e-3 1.054366738471e-1 -2.784149267819e-2 2.038655256493e-2 -1.670735481021e-2 4.008850867767e-2 4.867665094539e-2 -2.687792630357e-2 2.446369864596e-2 -1.175150351510e-2 -1.315046755484e-1 4.009974990684e-2 -3.475504720932e-2 2.226237864171e-2 1.145552005528e-4 -1.782197649663e-3 1.632335445440e-2 -6.498024070791e-2 3.436786868170e-2 9.719195952504e-2 -5.688307315909e-2 4.012934291581e-2 4.337460364680e-3 4.281042465585e-2 2.049317455919e-2 -1.604745903459e-2 
-6.757334565709e-2 5.805669492780e-3 -4.156414566138e-3 6.718158117551e-2 -2.370361567218e-2 1.789862274388e-2 -9.773862164170e-2 1.281541071006e-2 5.474075205944e-3 -4.369582549709e-2 1.447315254457e-2 4.016272833259e-2 -5.882698820329e-2 1.889767812846e-2 4.176614676664e-3 2.137389797629e-2 -2.149668636727e-2 4.492909031407e-2 8.980229629329e-3 -7.878458393703e-2 -2.265395597373e-2 -7.946820707345e-3 1.472121964678e-2 1.495413607509e-1 -4.736175456758e-2 -1.460234463904e-2 -6.572264817545e-2 1.175831668317e-2 -3.276405216154e-2 3.329196946199e-2 -3.352571788694e-2 -5.690982306033e-3 -7.804344839264e-2 1.842968412686e-2 -6.366632027692e-3 1.105239346153e-2 2.708230807815e-2 -3.786007214051e-2 -4.473798056967e-2 -8.763588566093e-2 9.551763198356e-3 7.708825226258e-2 -3.111059887140e-2 3.981116374302e-2 6.033564882861e-2 2.574304658502e-3 1.761823577834e-2 -4.596566135536e-2 -3.937847983633e-2 -4.628825306576e-2 -2.347142470370e-2 4.767799586160e-3 -3.642544160027e-2 -1.036692969102e-2 1.489172533180e-2 
1.558423291758e-2 -1.274485910327e-2 -3.692662954598e-2 -9.107279100773e-3 2.001343951231e-2 -1.550475063434e-3 -2.313416984875e-2 -7.095886394446e-2 -2.669807941758e-2 9.526813837136e-3 4.945588961936e-2 6.243439980352e-2 6.478736849014e-3 -2.162393273623e-3 -3.085489880731e-2 4.953174728838e-2 1.358521428290e-2 7.174447750492e-2 -2.454972165447e-2 1.058101123471e-1 -3.436841860570e-2 -1.835182898247e-2 -3.352134345317e-2 1.330574175936e-2 6.189025380939e-4 7.151839085075e-2 7.438377696117e-3 -5.863010040540e-3 3.033121004242e-2 7.026018878357e-3 -3.615624596802e-4 4.672540300947e-2 -5.488378335066e-2 4.368059190619e-2 -1.175457481624e-1 -4.388092825722e-2 -2.257656264893e-2 1.895931829899e-2 8.052789946031e-2 1.170620685566e-2 -6.403536719081e-3 -5.711920248979e-2 -2.656812209005e-2 -9.094119312039e-3 8.588029870135e-2 1.272745261223e-2 -3.910348202010e-3 -1.003873023064e-1 -8.068152476117e-4 -3.446642321604e-2 9.921628023966e-2 3.428786960750e-2 -1.602031671763e-2 -6.431850442753e-3 5.097664439308e-4 
-1.448289674570e-2 2.581216102542e-2 1.409290532675e-2 -2.917144891697e-2 1.495899839879e-2 -8.675119186807e-3 -3.821836653475e-2 6.624127891935e-3 -3.377058522500e-2 -2.031266296775e-2 -1.429253295465e-2 1.004129999178e-2 6.595284591394e-2 -2.954323507428e-2 2.349714602707e-2 -1.578867828743e-2 2.874953123677e-2 3.385525215183e-2 4.953573401180e-2 5.503664917967e-2 3.300916335434e-2 1.048219313405e-2 2.284745027790e-2 -2.365985075774e-2 -1.204467690044e-2 3.426952904823e-2 -9.290677823633e-3 -5.692961590445e-3 -5.001351656362e-2 2.100835685754e-2 -7.182522557395e-2 4.312318378748e-3 2.992748211842e-2 -2.493981376350e-2 2.628165291489e-2 2.012231284296e-2 1.942767399260e-2 -4.889199177705e-2 -4.656441120114e-2 1.625336786862e-2 -2.072428575092e-3 -2.426419273375e-2 -8.156302469620e-2 1.861478106671e-2 -2.428094012377e-2 5.991377215869e-2 1.084088757819e-2 -2.179344676869e-2 1.184018154668e-2 1.409789722230e-2 2.289726845622e-2 6.209177251747e-2 -7.510072971669e-2 4.131203752179e-3 -1.254170301959e-2 
3.686484006157e-2 -2.272857910661e-2 -3.131396057277e-2 7.573472312621e-3 6.268263990208e-2 -3.853961412547e-2 3.071275297034e-2 -2.979462738980e-3 -4.663444459449e-2 -6.684543813977e-2 1.531246580129e-2 1.704063803827e-2 5.187880358390e-2 2.872648585510e-2 -7.190188888417e-2 1.269992065906e-2 -3.033462710661e-2 -2.178290276326e-2 2.272283667295e-2 8.178253316438e-2 -2.088103592482e-2 5.049953223979e-2 -1.529091726189e-3 4.874563069694e-2 3.222475242377e-2 -2.597891066756e-2 -5.319247736583e-2 3.714420881908e-2 -1.886860636872e-2 1.246915788702e-1 3.230141472924e-2 -7.680643536325e-3 -1.083201035051e-2 -7.694614169019e-2 -1.306940316341e-2 5.350028260831e-2 -7.587172639629e-2 -6.818161451351e-3 3.586160553247e-3 -3.164328202205e-3 2.249890687801e-2 2.205280617244e-2 -4.062762967184e-2 1.820257481829e-2 7.258582756647e-2 -2.614602004400e-2 3.069668500536e-2 9.168232722914e-3 7.611765099699e-2 2.313617600129e-3 -3.359019893517e-2 -1.304647574550e-2 3.071851627233e-2 -1.407876770742e-2 2.074328912189e-2 
9.666728996512e-3 -1.597360726832e-2 -2.874468223670e-3 -7.768578114358e-2 4.104450290739e-3 3.405990466467e-2 7.404857894317e-2 -1.771107003062e-2 -1.142611514728e-2 5.627742573400e-2 2.499862326533e-2 4.264681681010e-2 3.163462215815e-2 8.985944126584e-3 3.141856681178e-3 3.413920803770e-3 2.404530239354e-2 2.984337894169e-2 3.444186864840e-2 -3.442465979719e-2 -2.528310315739e-2 -1.702988566738e-2 -3.006139610687e-2 -8.736739296688e-3 5.294745552743e-2 2.159252834491e-2 1.484066792735e-2 -4.026216195548e-2 -4.774308826830e-2 -2.092159803272e-2 -7.859845602653e-4 -7.101288345187e-3 1.500621168538e-2 -2.760429929207e-3 -1.377146624908e-3 -2.295570068230e-2 -7.393708928946e-3 -1.725680567758e-2 -5.995999630408e-2 -1.872712784007e-2 -3.305745349857e-2 -2.147392550003e-2 4.577933639977e-3 -4.149260163319e-2 -1.463829863327e-2 1.087636601342e-1 2.430404523656e-3 -4.659020836004e-2 1.383487158808e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.604192133896e-3 7.634396936061e-2 1.165329767607e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.610805545800e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.028520298097e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.610805545800e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017563804826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945913456681e-1 5.089371960180e-1 4.631850105382e-1 7.552415223757e-1 4.555183502826e-1 5.031277309579e-1 1.846876941489e-1 4.882808216600e-1 4.921503388137e-2 3.247259126038e-2 5.630961685565e-3 3.100331168358e-2 4.567223466543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021074628585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003389581048e-1 5.050876496474e-1 4.676558067235e-1 7.614055799732e-1 4.557294294670e-1 4.747966960318e-1 1.837602733689e-1 5.098591997606e-1 4.631358838695e-2 2.658810513820e-2 5.517697747412e-3 3.518825894532e-2 4.883338529016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988178503360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879432428714e-1 5.868227266716e-1 3.911267806013e-1 5.790902978015e-1 3.996638145552e-1 5.389165024937e-1 3.050473392255e-1 5.107030403798e-1 4.963975557385e-2 6.424955536544e-2 6.246078158240e-2 5.683833009961e-2 5.567633613893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034374734530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152536560999e-1 4.990262742065e-1 4.683076050894e-1 7.572945468431e-1 4.911699945177e-1 4.965755332905e-1 1.909825518762e-1 4.564973302925e-1 4.825220788764e-2 2.903387562826e-2 1.161146684203e-2 2.548099099226e-2 4.488870096396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013031287489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944236124732e-1 5.097000299970e-1 4.518303303128e-1 7.597225268375e-1 4.580726751379e-1 5.061571593905e-1 1.847249344047e-1 4.875640748613e-1 4.780850074867e-2 3.157987011811e-2 5.666690158774e-3 2.911136492828e-2 4.666951812007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993857003591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984567538421e-1 5.823237786175e-1 3.969885341147e-1 5.943257279744e-1 3.961098392024e-1 4.940253955185e-1 2.915944617794e-1 5.558011163097e-1 5.675152429388e-2 5.703253966063e-2 5.902559659633e-2 6.181953344343e-2 4.960220223801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982472461333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961899928528e-1 5.848387977997e-1 3.986132508249e-1 5.781416504724e-1 3.871118035225e-1 5.026384072109e-1 2.888136259367e-1 5.637759363419e-1 5.286636049596e-2 4.947994002075e-2 6.576108249305e-2 6.454884481651e-2 4.969276854516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019128836174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887223292813e-1 5.115996732703e-1 4.588837446133e-1 7.625114790738e-1 4.622456803506e-1 4.969286083387e-1 1.895816937911e-1 4.845913100396e-1 4.775551184025e-2 3.210800468423e-2 6.726152591196e-3 3.046639812597e-2 4.700825017409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989015692628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783089423508e-1 5.186882316950e-1 4.539487531175e-1 7.508424613067e-1 4.323641100291e-1 4.992180168775e-1 1.807896258491e-1 5.120489445350e-1 4.723912231543e-2 3.113806970999e-2 3.484689756840e-3 3.412235956286e-2 4.682236552240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997906010035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748008244116e-1 5.209558388522e-1 4.430065268793e-1 7.505387032885e-1 4.506802155631e-1 5.046867948127e-1 1.811331173005e-1 5.040290255526e-1 4.663017174365e-2 3.509420862975e-2 3.314315717936e-3 3.441570512726e-2 4.862056215559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008338022632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933265285297e-1 5.111223926414e-1 4.292726718827e-1 7.449487325397e-1 4.731714588000e-1 5.162098011502e-1 1.899866271024e-1 4.844553856640e-1 4.638474323505e-2 3.488496589907e-2 6.940434621470e-3 2.843511988140e-2 4.919916068503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973199865004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925035241518e-1 5.850623551597e-1 4.015397955031e-1 5.654546360118e-1 3.881529397975e-1 5.440566476487e-1 2.972841679965e-1 5.218164598731e-1 4.896856282076e-2 5.765342727584e-2 6.973706447272e-2 5.065391913212e-2 5.031636516012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019457759394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974367739141e-1 5.066532069105e-1 4.611798824458e-1 7.689677066146e-1 4.526704411698e-1 4.996058486123e-1 1.793699189303e-1 4.916798879300e-1 4.835196377129e-2 3.199728603753e-2 4.170690949186e-3 3.047092488041e-2 4.690322722849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018768130303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989353938340e-1 5.062039991121e-1 4.652412077478e-1 7.571096153897e-1 4.605649314949e-1 4.758531995392e-1 1.844818826689e-1 5.083798449168e-1 4.524404210537e-2 2.724197600218e-2 5.112857979793e-3 3.560444492200e-2 4.879473459013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996447695322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902328608327e-1 5.839521067053e-1 3.941850901410e-1 5.990330921312e-1 4.028430053244e-1 5.340342381987e-1 3.018662318483e-1 5.008856380289e-1 5.136385556187e-2 6.254908165529e-2 5.724870499159e-2 6.025116561804e-2 5.800262428475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033794439781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148904291437e-1 4.983435719527e-1 4.651532091391e-1 7.597752626066e-1 4.762890611590e-1 4.975965397299e-1 1.941106921920e-1 4.672717281521e-1 4.806559095789e-2 2.973117313999e-2 1.039797724098e-2 2.598668120150e-2 4.618252316545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013367012955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947538364302e-1 5.101683408163e-1 4.529853203856e-1 7.563616816621e-1 4.683256957691e-1 5.057432984752e-1 1.835623898502e-1 4.802012005822e-1 4.734332000442e-2 3.299518501547e-2 5.680201818128e-3 2.850853884570e-2 4.673800330017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990200657155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963032747474e-1 5.834342089156e-1 3.891293475503e-1 5.993352446758e-1 3.966367653643e-1 4.980047571170e-1 2.907437965567e-1 5.531280304776e-1 5.787960623184e-2 5.824991570976e-2 5.674421581632e-2 6.048691344361e-2 5.012458054874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978251117678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943133056794e-1 5.848759476948e-1 4.072322839155e-1 5.630860938214e-1 3.936158839230e-1 4.990869236687e-1 2.979424507823e-1 5.577309946980e-1 5.133072157999e-2 4.730373165048e-2 6.885683375195e-2 6.438626349436e-2 4.848968301836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013273318670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901882864570e-1 5.112164306544e-1 4.608537115033e-1 7.464340594120e-1 4.667197852437e-1 4.980662665143e-1 1.985942152985e-1 4.793013002531e-1 4.767146428200e-2 3.071382552402e-2 8.424168746650e-3 2.922886338842e-2 4.586094139250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997724131263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794095763446e-1 5.180299816360e-1 4.480711815835e-1 7.612793280545e-1 4.445256093393e-1 5.055430132696e-1 1.737308654412e-1 5.032877707595e-1 4.787886147692e-2 3.224670227475e-2 2.031396981282e-3 3.477529726515e-2 4.691454683661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000098081113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821858827913e-1 5.165260522701e-1 4.445608159823e-1 7.543078038843e-1 4.512892830874e-1 4.997693013593e-1 1.799305522917e-1 5.056338310542e-1 4.564019361186e-2 3.342584540376e-2 3.222300838958e-3 3.482447286579e-2 4.878174567227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994262214921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779035738808e-1 5.195673571471e-1 4.388928015384e-1 7.477272264142e-1 4.479395556462e-1 5.044593654017e-1 1.816552009091e-1 5.086440412447e-1 4.545698410562e-2 3.304408296098e-2 3.168985143036e-3 3.563216550235e-2 5.017087502647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016406408565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944898816618e-1 5.098313909255e-1 4.545509716957e-1 7.549366129847e-1 4.876464487474e-1 5.009521861740e-1 1.879631429455e-1 4.661029610692e-1 4.669634342802e-2 3.177840567480e-2 8.129102060603e-3 2.706321550922e-2 4.626574568860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011204534187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965749312036e-1 5.085030682188e-1 4.504746092513e-1 7.431517526783e-1 4.690167221411e-1 5.025450650419e-1 1.913222920696e-1 4.870491602949e-1 4.687325051281e-2 3.388467989498e-2 6.595400934395e-3 2.793259814728e-2 4.728100379835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022880580133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992197519562e-1 5.052698345694e-1 4.634208193082e-1 7.740518339103e-1 4.531715918587e-1 4.792381554248e-1 1.769697780568e-1 5.093959525022e-1 4.654604167821e-2 2.667161800665e-2 4.455805920059e-3 3.524713887477e-2 4.922225806683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984936402784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924430003639e-1 5.880891327315e-1 3.840738789998e-1 5.670880704877e-1 4.197895766201e-1 5.435855191469e-1 2.971470784585e-1 5.105242176525e-1 4.742638501011e-2 6.406231604593e-2 6.595535627850e-2 5.110476075309e-2 5.364711023542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972518475646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882032647446e-1 5.907475989832e-1 3.995111430498e-1 5.900920279318e-1 3.660887132605e-1 5.438958778034e-1 2.829783638651e-1 5.317518353925e-1 5.216876663061e-2 5.393565944846e-2 5.629072145598e-2 6.470483593180e-2 5.214966714786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980699130441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973861185716e-1 5.816229291278e-1 3.981772647778e-1 5.819995857105e-1 4.003365196182e-1 5.392549421482e-1 2.952683566881e-1 5.092569390578e-1 4.976132556613e-2 5.773848991912e-2 6.518471091212e-2 5.330145834431e-2 5.141048999927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992556721920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929455841087e-1 5.822668815896e-1 3.988505432981e-1 5.902914055960e-1 3.999773175420e-1 5.331927597613e-1 3.008381913768e-1 5.081180774146e-1 5.085491085752e-2 6.395167822207e-2 6.004526657830e-2 5.621478589371e-2 5.500931968137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034144355210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149805105166e-1 4.976812729741e-1 4.647799518265e-1 7.784551113573e-1 4.632773429003e-1 4.768387546116e-1 1.753565650758e-1 5.024432719334e-1 4.704972326502e-2 2.676444561182e-2 6.251922565229e-3 3.183695019878e-2 4.842853237410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000677368633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757013583796e-1 5.179338769016e-1 4.455221618912e-1 7.535319381638e-1 4.463418985132e-1 4.995599132508e-1 1.833167156670e-1 5.094606581037e-1 4.648466046808e-2 3.427588453050e-2 2.371537475028e-3 3.781097982346e-2 4.836578546544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994360173874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792496229019e-1 5.173553014001e-1 4.547296614258e-1 7.498000015862e-1 4.361914873656e-1 4.966167851239e-1 1.828001512876e-1 5.113147813358e-1 4.715879135974e-2 3.268186298645e-2 3.682055821173e-3 3.581058281542e-2 4.696908846441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013006480501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911595601537e-1 5.109672028062e-1 4.395037677925e-1 7.551571236494e-1 4.700165648527e-1 5.175795308282e-1 1.856957946253e-1 4.790234817917e-1 4.976631593585e-2 3.519843031387e-2 5.365389452313e-3 2.772169909930e-2 4.585161919951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009897954634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955138561471e-1 5.089458514930e-1 4.427628296962e-1 7.576519403475e-1 4.619906163422e-1 5.151964565975e-1 1.817848133332e-1 4.832974972902e-1 4.987836754966e-2 3.377992916998e-2 4.919107227826e-3 2.862660468438e-2 4.555008475532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973815824542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889958975384e-1 5.872242686259e-1 3.979978235974e-1 5.771896146502e-1 3.826583682211e-1 5.413975188261e-1 2.946963952648e-1 5.255865592535e-1 5.070695801057e-2 5.727427750328e-2 6.386435147669e-2 5.491011686955e-2 5.131367470469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995928831078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805720991388e-1 5.162358561325e-1 4.584152405371e-1 7.515679652494e-1 4.464082813206e-1 4.964942739428e-1 1.860935817120e-1 4.948194301299e-1 4.845009952168e-2 3.501586897213e-2 4.245144278366e-3 3.241841882569e-2 4.519257131717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997641715042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820949762297e-1 5.156643232699e-1 4.478942047217e-1 7.591312899830e-1 4.534737554362e-1 4.958899064947e-1 1.801509382540e-1 5.002194412406e-1 4.645251949547e-2 3.208413959225e-2 3.981119864665e-3 3.366679120232e-2 4.693830925794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000781011515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779085633793e-1 5.188928189867e-1 4.479152602562e-1 7.597246305209e-1 4.573735678134e-1 4.999254909501e-1 1.761499851195e-1 4.977195830406e-1 4.650054788080e-2 3.443886032154e-2 2.463685732200e-3 3.378780610316e-2 4.798021141056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995987461181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817276339768e-1 5.168872138157e-1 4.531871604275e-1 7.612142307279e-1 4.408846903170e-1 4.991307985758e-1 1.738144073278e-1 5.047767736883e-1 4.766951326216e-2 3.518141830225e-2 1.966808663451e-3 3.289080058376e-2 4.665601151273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000924313509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823286124876e-1 5.153035147834e-1 4.500616269745e-1 7.671049898118e-1 4.469950912556e-1 4.956251020648e-1 1.736939773911e-1 5.047545183490e-1 4.619757667623e-2 3.504765519697e-2 2.497157427443e-3 3.351891515024e-2 4.779557594051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997966694493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860794670648e-1 5.143180007063e-1 4.497988507662e-1 7.662951316008e-1 4.509096261261e-1 5.059445567249e-1 1.668131833504e-1 4.940669606134e-1 4.851509771340e-2 3.559199110268e-2 2.155346941592e-3 3.228775160167e-2 4.519073018050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000144861083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861299496594e-1 5.138143878582e-1 4.451992392198e-1 7.690036764315e-1 4.531134086712e-1 5.083409250363e-1 1.684250815922e-1 4.927568441065e-1 4.859496480159e-2 3.575813044759e-2 1.875089884849e-3 3.181608781036e-2 4.531707556356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992076607742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793834718185e-1 5.172424891211e-1 4.510576495057e-1 7.474169365686e-1 4.444644162449e-1 5.038705292890e-1 1.871516157043e-1 4.963076332172e-1 4.893633440941e-2 3.562370183634e-2 3.324378998620e-3 3.169153280056e-2 4.560591822830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013030592081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908203235941e-1 5.108362982309e-1 4.783359797135e-1 7.459448621512e-1 4.400613987770e-1 4.662209151752e-1 1.961364196297e-1 5.225835051138e-1 4.567371135625e-2 2.484493171265e-2 7.600051116539e-3 3.565876944963e-2 4.831342606034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000093661008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775820258720e-1 5.183534079897e-1 4.465565969878e-1 7.611128366253e-1 4.470681009248e-1 5.018064484874e-1 1.760614544693e-1 5.052879820294e-1 4.721193005828e-2 3.334290387595e-2 2.229088088422e-3 3.592479929621e-2 4.755608630329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993043713437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813165192643e-1 5.180745854334e-1 4.494066097873e-1 7.459820051261e-1 4.470584091268e-1 4.984699633404e-1 1.831177559810e-1 5.057445738181e-1 4.692413642358e-2 3.258118354539e-2 4.231308223229e-3 3.289048925789e-2 4.724617410952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016025305373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001223070636e-1 5.046923014356e-1 4.930667680875e-1 7.421101328866e-1 4.490814611323e-1 4.531861792463e-1 1.995467345240e-1 5.131035808328e-1 4.519790087298e-2 2.484532086296e-2 9.152358924704e-3 3.467640468005e-2 4.724385482338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995565824231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764925456544e-1 5.189313317553e-1 4.486257180830e-1 7.433847741613e-1 4.425342707488e-1 5.055529599660e-1 1.903608764987e-1 5.025498609495e-1 4.850636815255e-2 3.556986376617e-2 4.429872178076e-3 3.277949791082e-2 4.584788440626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991620216365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756991170228e-1 5.215536853734e-1 4.402251460286e-1 7.494628249009e-1 4.429082453908e-1 5.065639052661e-1 1.785039605166e-1 5.116699730996e-1 4.779937232724e-2 3.283389447086e-2 2.588400501288e-3 3.379985669521e-2 4.801183477134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998619903659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756484106229e-1 5.199680149250e-1 4.511569834584e-1 7.507095735968e-1 4.381225975836e-1 5.003883270255e-1 1.797129136862e-1 5.139538872419e-1 4.720846031102e-2 3.228055087783e-2 2.743408120402e-3 3.876101958999e-2 4.796575661923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025652355601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.069800518559e-1 4.999111201935e-1 4.803584260919e-1 7.721945247022e-1 4.533196444842e-1 4.640754863649e-1 1.802337871281e-1 5.065415073246e-1 4.582230705826e-2 2.629119341566e-2 7.232641936843e-3 3.515825433771e-2 4.753341070713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996596371131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797182952172e-1 5.178808125216e-1 4.489203415811e-1 7.582458856281e-1 4.474248864262e-1 4.998164907899e-1 1.788875118927e-1 5.026177651952e-1 4.677549737627e-2 3.390582271773e-2 2.707920506221e-3 3.231504413685e-2 4.738009714224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995550763817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815386357957e-1 5.170706441518e-1 4.467004753885e-1 7.584069637087e-1 4.488696316640e-1 5.037190058719e-1 1.769053688198e-1 4.998664907618e-1 4.783051623036e-2 3.364234071479e-2 3.165513417162e-3 3.138272899356e-2 4.645244829856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003731699628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834751156984e-1 5.152987443640e-1 4.547500117368e-1 7.506679087168e-1 4.457271587993e-1 5.002048291691e-1 1.801579453639e-1 5.047460509346e-1 4.819294454062e-2 3.305954432913e-2 3.722665212447e-3 3.714289752858e-2 4.658588323473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021705165326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043267057320e-1 5.028471557927e-1 4.891042010867e-1 7.535176989923e-1 4.534579116154e-1 4.570655859419e-1 1.918997151092e-1 5.088539766606e-1 4.506278956895e-2 2.454964558161e-2 8.626729229193e-3 3.503792798212e-2 4.735512203366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995634643699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820634853176e-1 5.163659213782e-1 4.524512307172e-1 7.555889673606e-1 4.473242668020e-1 5.010628270449e-1 1.787221095402e-1 4.977991265819e-1 4.820700268004e-2 3.469376683388e-2 3.172940935328e-3 3.209805893392e-2 4.608493957280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995235944084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843425731157e-1 5.163432855397e-1 4.511071909768e-1 7.644698970710e-1 4.525284607713e-1 4.963650893908e-1 1.692429693853e-1 4.996138337496e-1 4.669652931584e-2 3.258847496287e-2 2.169694783057e-3 3.235213697661e-2 4.741580804497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993505256372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804536644291e-1 5.178275680647e-1 4.524118153336e-1 7.524197812388e-1 4.495902359902e-1 4.940500980064e-1 1.811255542816e-1 5.020153034297e-1 4.714750639797e-2 3.194812220101e-2 4.298381090610e-3 3.367292155753e-2 4.654430435028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996023999601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793200652759e-1 5.168938271389e-1 4.654387645504e-1 7.455752265888e-1 4.460392981322e-1 4.876791865263e-1 1.916175190137e-1 4.970857002110e-1 4.782305488289e-2 3.383779975700e-2 6.164775084482e-3 3.330866292416e-2 4.524011951474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012531963641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920264811518e-1 5.105048134446e-1 4.798477895684e-1 7.545375721816e-1 4.515343320562e-1 4.627113834007e-1 1.890060825216e-1 5.118343912623e-1 4.506491164979e-2 2.556326421301e-2 7.674199530354e-3 3.416090907594e-2 4.806583358431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995793511576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809783260645e-1 5.172150663558e-1 4.471044349562e-1 7.526484934714e-1 4.529117153966e-1 5.039768962486e-1 1.794114388530e-1 4.967885375492e-1 4.772912062478e-2 3.441628586608e-2 3.340587363670e-3 3.323842987249e-2 4.603417895395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997306524843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817874356088e-1 5.167538969696e-1 4.467677279259e-1 7.680440766359e-1 4.517861841046e-1 5.035725930770e-1 1.702979204799e-1 4.964020665058e-1 4.833077061939e-2 3.359769475448e-2 2.181440595732e-3 3.159787091446e-2 4.618684665175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001156260747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774371704296e-1 5.187618543922e-1 4.555216913293e-1 7.547096276952e-1 4.493868359633e-1 4.912792315362e-1 1.839436119966e-1 5.030520008453e-1 4.594083413437e-2 3.521422931101e-2 4.134227275446e-3 3.400795295187e-2 4.776699288675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003132576305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832316706281e-1 5.152961971527e-1 4.497988449451e-1 7.576684896754e-1 4.535940907642e-1 4.957638313901e-1 1.782154010306e-1 5.024601112196e-1 4.637798168071e-2 3.337510599105e-2 3.404849729942e-3 3.627719297405e-2 4.766880912345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994647451781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774192137133e-1 5.189359198020e-1 4.438096662034e-1 7.504925724678e-1 4.399453019275e-1 5.087508657825e-1 1.812080689783e-1 5.067196585464e-1 4.828155410147e-2 3.439066553187e-2 2.879396785858e-3 3.514822796198e-2 4.666633997868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017073117494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971930039096e-1 5.075957257092e-1 4.389413241328e-1 7.599431578089e-1 4.725722048041e-1 5.134518805124e-1 1.858628521747e-1 4.791839431167e-1 4.823488777649e-2 3.436863300759e-2 5.524258330780e-3 2.699798067844e-2 4.720326553188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985692101242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880173383166e-1 5.872640578528e-1 3.872625313612e-1 5.863186249118e-1 3.905931052616e-1 5.483459502050e-1 2.953260745303e-1 5.190504584681e-1 5.174203521763e-2 6.013528103687e-2 6.020170860522e-2 5.725098895937e-2 5.418394651516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017859460547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936776250925e-1 5.090471196190e-1 4.827105098185e-1 7.486121880274e-1 4.477930648004e-1 4.636260397731e-1 1.947620666554e-1 5.131919433414e-1 4.535985167293e-2 2.477336143546e-2 7.905919595491e-3 3.854573165219e-2 4.785403906309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013280525226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894322810049e-1 5.135321240146e-1 4.692916061292e-1 7.642265738244e-1 4.343301610584e-1 4.769871940179e-1 1.734610907825e-1 5.264597537974e-1 4.692663343338e-2 2.602510354867e-2 4.157999772988e-3 3.890239478814e-2 4.954760905387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978223233823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923253070383e-1 5.872723321005e-1 3.803363192042e-1 5.766020466911e-1 3.951254786774e-1 5.508193682637e-1 2.932443826884e-1 5.223291433317e-1 5.007361222434e-2 6.067145825284e-2 6.507545749019e-2 5.141532990486e-2 5.293299795601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016208038310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958834692344e-1 5.075141523107e-1 4.447809188873e-1 7.582251094603e-1 4.790673901493e-1 5.071239346403e-1 1.895675326618e-1 4.736679303984e-1 4.676917646181e-2 3.384010184334e-2 6.819580584195e-3 2.602947118772e-2 4.691927049001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012624337471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921260698602e-1 5.089945763846e-1 4.598411809013e-1 7.606890312846e-1 4.554041574273e-1 4.997683459428e-1 1.866308154334e-1 4.874992534184e-1 4.857858609759e-2 3.125043586623e-2 7.036098914586e-3 2.893699854716e-2 4.586878739257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994667943157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784968601440e-1 5.188695803883e-1 4.396597298853e-1 7.530583101020e-1 4.530426261187e-1 5.040270395763e-1 1.765881459024e-1 5.059407322388e-1 4.598968863660e-2 3.334712318839e-2 2.670499122003e-3 3.395289506318e-2 4.902471279137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995826731067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789632218638e-1 5.179417124676e-1 4.399638936265e-1 7.563057717765e-1 4.572828528890e-1 5.036753009551e-1 1.772740240223e-1 5.009195227471e-1 4.573542535827e-2 3.341120892645e-2 3.267778926673e-3 3.268539258860e-2 4.840062491921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015532543237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987877541579e-1 5.081981366835e-1 4.623886848378e-1 7.538002507090e-1 4.562384600098e-1 5.087192135486e-1 1.819918426438e-1 4.825242808337e-1 4.988249433956e-2 3.505605601190e-2 5.087078464796e-3 2.765370336454e-2 4.520458763254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037995701953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.104458754622e-1 5.045874469290e-1 4.730954066805e-1 7.626354876355e-1 4.942035740385e-1 4.949783520979e-1 1.825101838175e-1 4.544801539791e-1 4.876229424219e-2 2.963447030125e-2 1.197265903719e-2 2.470346829054e-2 4.598632944124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975177958297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931108262092e-1 5.886296859368e-1 4.065066170566e-1 5.568940481701e-1 3.955069732105e-1 5.121160065422e-1 2.879820891275e-1 5.571662926657e-1 5.096544470438e-2 4.599426056552e-2 6.863593048218e-2 6.345999343940e-2 4.820979018651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995532859043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964578240962e-1 5.843272282804e-1 3.813583654295e-1 6.005818658918e-1 4.030905182259e-1 5.117726057357e-1 2.892397612682e-1 5.439488024233e-1 5.941065646395e-2 6.350578457071e-2 5.327083863883e-2 5.918525574771e-2 4.938335227108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024357111718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005341058607e-1 5.064969340844e-1 4.612008511038e-1 7.580751373802e-1 4.553596654731e-1 5.057174176869e-1 1.799351854360e-1 4.918221528317e-1 4.964817176546e-2 3.439718717206e-2 3.762610862844e-3 2.999153602910e-2 4.741615603217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989624764346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974859444731e-1 5.819816902037e-1 4.015477046865e-1 5.967997537600e-1 3.776553051208e-1 5.358677656674e-1 2.945679543327e-1 5.242937138109e-1 5.235178330832e-2 5.611055667480e-2 5.699099391237e-2 5.960784926878e-2 5.436374912640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976834783403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869736267479e-1 5.894699381988e-1 3.841891712194e-1 5.511639461853e-1 4.193612789572e-1 5.450926792687e-1 3.052946814943e-1 5.113391016774e-1 4.683968307676e-2 6.360662448858e-2 6.887739638760e-2 5.139693772457e-2 5.322971797671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020249277265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993316240434e-1 5.057365458455e-1 4.656622959202e-1 7.638156332378e-1 4.517941901390e-1 4.778940043108e-1 1.818959255523e-1 5.110319760727e-1 4.625708305518e-2 2.674529900011e-2 5.580579967102e-3 3.545144016894e-2 4.905267995184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994346858448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793343812827e-1 5.172876588821e-1 4.571642375910e-1 7.537164493828e-1 4.424114639172e-1 4.936293627241e-1 1.805461485501e-1 5.056468523779e-1 4.750656358484e-2 3.060460953855e-2 3.673037293423e-3 3.629976976366e-2 4.652632356000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977941801100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863713332615e-1 5.905423305169e-1 3.856554407938e-1 5.596129266701e-1 4.160232201122e-1 5.481188530279e-1 2.942874268036e-1 5.180636403469e-1 4.716841986144e-2 6.094035194131e-2 6.721854361563e-2 5.046809883328e-2 5.347121531496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996874972536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019008187884e-1 5.797184437178e-1 4.021303097330e-1 5.953467469624e-1 3.941272218929e-1 5.318636324403e-1 2.944671891676e-1 5.158678653612e-1 5.137598363232e-2 5.806900801383e-2 5.839609146672e-2 5.878756725357e-2 5.482409410563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019012899790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019934354455e-1 5.037376315053e-1 4.951791727771e-1 7.518684810246e-1 4.505197586263e-1 4.492847237010e-1 1.927295197315e-1 5.130765885506e-1 4.524016053945e-2 2.440197917046e-2 8.135127640411e-3 3.548185511791e-2 4.736446595970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995316323706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855478649035e-1 5.154033259381e-1 4.524331430068e-1 7.533092707755e-1 4.502352361794e-1 4.939063162406e-1 1.788312231245e-1 5.029874905002e-1 4.674497372279e-2 3.172326952154e-2 3.748011210158e-3 3.348887177117e-2 4.695732681160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975892608377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833969773366e-1 5.926937487293e-1 3.994201947378e-1 5.591614492810e-1 3.936633498141e-1 5.413894486129e-1 2.986729550611e-1 5.276726501085e-1 4.823309312007e-2 5.826712327644e-2 6.798457465016e-2 5.352567254520e-2 5.181137110360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028007072645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028826765335e-1 5.079404105034e-1 4.374883922234e-1 7.672985658028e-1 5.070503376473e-1 5.167000154442e-1 1.771100864608e-1 4.515532848775e-1 4.857339394916e-2 3.153630910020e-2 1.017219416776e-2 2.354181796777e-2 4.615958796731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994446781876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783862234190e-1 5.175490558088e-1 4.560868650558e-1 7.450667711156e-1 4.399639255533e-1 5.055015202094e-1 1.870038586785e-1 4.984692871172e-1 4.974302423690e-2 3.556400885891e-2 3.341663606699e-3 3.248368389390e-2 4.528689432244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990702603746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791955272596e-1 5.182908211871e-1 4.493825323407e-1 7.521194663112e-1 4.449674241327e-1 5.017829188657e-1 1.778001704190e-1 5.039133811756e-1 4.747516088451e-2 3.302032197263e-2 3.333744117176e-3 3.300623358953e-2 4.641490149044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033722342442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.182514037453e-1 4.967901112050e-1 4.738481723377e-1 7.470333860753e-1 4.823270204073e-1 4.875263614222e-1 2.027857312035e-1 4.655295182722e-1 4.796895995068e-2 2.638339207955e-2 1.317018486265e-2 2.760409945212e-2 4.450400142818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984049505852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.816738435360e-1 5.890726091188e-1 3.917253955790e-1 5.842711860640e-1 3.929840170346e-1 5.371379300997e-1 3.027566507521e-1 5.163719232163e-1 5.061352066365e-2 6.212044375409e-2 5.895440572297e-2 5.942826654426e-2 5.693931376657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021393347394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042745546416e-1 5.036368038346e-1 4.744573520851e-1 7.565806850361e-1 4.586190549794e-1 4.681005355608e-1 1.873270951083e-1 5.060897755524e-1 4.575360359383e-2 2.639489015351e-2 6.458488969019e-3 3.524729683897e-2 4.845321104083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017961405459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978304396099e-1 5.058556769349e-1 4.680282811266e-1 7.533429417953e-1 4.495318093511e-1 4.909621422615e-1 1.954139861758e-1 4.948168579459e-1 4.785995435690e-2 3.030912426127e-2 6.925337436337e-3 3.133688247193e-2 4.574797173140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011154130651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916402896119e-1 5.095814795451e-1 4.594210358606e-1 7.510020451114e-1 4.453176508634e-1 4.957235141971e-1 1.970025579556e-1 4.977587286069e-1 4.806165670897e-2 3.051687958381e-2 7.452898410673e-3 3.149881494669e-2 4.617657924904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994005324319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976363995934e-1 5.796665512153e-1 3.988460100398e-1 5.906962922138e-1 4.000810062188e-1 4.745528673739e-1 2.995448167075e-1 5.647427738166e-1 5.427297428386e-2 5.111958494205e-2 6.490368183327e-2 6.592738783937e-2 5.201497824144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996239106299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.067933241975e-1 5.762362000454e-1 4.024525451175e-1 5.974251593409e-1 4.056999903260e-1 4.698165807941e-1 2.970544091056e-1 5.557471227556e-1 5.491634423210e-2 5.202783409123e-2 6.294692299862e-2 6.425017759370e-2 5.087249570112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008600750954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928338888764e-1 5.093555228823e-1 4.588007789506e-1 7.515518620769e-1 4.440626421367e-1 4.968346023229e-1 1.952595914007e-1 4.957509939457e-1 4.851362805190e-2 3.203545459233e-2 6.544489590729e-3 3.114857035095e-2 4.590872577588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014375617647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894460748563e-1 5.127161839000e-1 4.667019171191e-1 7.547216891110e-1 4.432470675905e-1 4.796099124841e-1 1.844451913199e-1 5.212621253447e-1 4.607168998215e-2 2.621556089579e-2 5.182704627806e-3 3.574556842088e-2 4.900993199486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999024221884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759351022077e-1 5.201364272981e-1 4.326056055470e-1 7.564316793283e-1 4.487994921220e-1 5.111366556146e-1 1.794925014088e-1 5.067924688366e-1 4.715856275236e-2 3.419676802258e-2 2.657470993685e-3 3.515214210034e-2 4.852934565189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994899005917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764745330679e-1 5.201752554270e-1 4.457738371121e-1 7.531077546127e-1 4.446422432223e-1 4.999964310414e-1 1.803899970433e-1 5.072318498310e-1 4.670133891516e-2 3.378188183730e-2 3.339364553552e-3 3.484633031110e-2 4.843818894229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016829549939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948856883050e-1 5.082609685302e-1 4.648235491042e-1 7.616939602725e-1 4.451540060267e-1 4.808062281551e-1 1.819945288880e-1 5.173482968331e-1 4.608161195158e-2 2.674788225385e-2 4.877755702071e-3 3.529787949237e-2 4.885719442410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995213053838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769982158252e-1 5.200709907601e-1 4.468599780144e-1 7.530128861384e-1 4.450273225491e-1 5.072413740456e-1 1.773570801555e-1 5.037545339711e-1 4.831629477127e-2 3.405260486439e-2 2.437275414635e-3 3.323421131145e-2 4.685028601669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993323472546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770232267069e-1 5.192010991423e-1 4.465795174871e-1 7.519587973531e-1 4.385288410383e-1 5.031271652504e-1 1.794855331420e-1 5.125447972675e-1 4.756285090740e-2 3.330067726484e-2 2.834232901096e-3 3.374059462983e-2 4.743613945522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997191745242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778210992441e-1 5.178099261896e-1 4.473335314718e-1 7.610903463364e-1 4.419885026807e-1 5.026484879192e-1 1.755510652511e-1 5.083467757627e-1 4.703374117269e-2 3.314854355165e-2 2.096875358267e-3 3.484095642715e-2 4.748189387611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997412955101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812404855505e-1 5.171375188136e-1 4.451200138224e-1 7.621483182643e-1 4.438797434385e-1 5.060018198933e-1 1.708948890670e-1 5.076227053433e-1 4.682121294082e-2 3.270168597563e-2 1.638181282479e-3 3.436704343189e-2 4.783933727709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020449711647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981640706384e-1 5.062560000203e-1 4.668263978158e-1 7.617800888725e-1 4.546988338876e-1 5.018114946258e-1 1.812169760641e-1 4.854051402848e-1 4.973215453840e-2 3.470485460322e-2 5.413777554386e-3 2.871493629749e-2 4.572498644466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993472061154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766807663886e-1 5.186411511134e-1 4.363419340157e-1 7.530167460175e-1 4.540520803304e-1 5.114172418672e-1 1.809015806512e-1 4.977314346214e-1 4.709729755894e-2 3.568788115784e-2 3.066302814950e-3 3.153346213326e-2 4.730418248384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017169086816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993513876556e-1 5.056821953107e-1 4.546294180273e-1 7.491348523154e-1 4.809407688823e-1 5.060184792136e-1 1.923437484815e-1 4.678964482986e-1 4.745555229432e-2 3.275394417728e-2 7.355043747071e-3 2.776371940941e-2 4.584352900318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997300485620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015916185649e-1 5.795814303429e-1 3.918025642450e-1 6.081776100928e-1 3.948338705563e-1 5.080736586778e-1 2.919513824930e-1 5.398302972497e-1 6.015916898876e-2 6.428723020470e-2 5.286995723047e-2 5.424482387255e-2 4.989687310124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015810002343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942794395641e-1 5.106208640919e-1 4.652813404654e-1 7.492296281955e-1 4.660010058860e-1 4.990644209566e-1 1.885515880624e-1 4.806140784806e-1 4.789475144472e-2 3.362054115374e-2 7.162041421116e-3 2.704044881450e-2 4.644985380646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982377417056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911197098086e-1 5.863665034718e-1 4.123684716893e-1 5.667454165978e-1 3.948532628164e-1 5.048209939548e-1 2.950225721168e-1 5.509536544457e-1 5.322852269964e-2 5.114522246568e-2 6.567210678956e-2 6.339861667621e-2 4.668236352393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993775956189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039455175436e-1 5.791146385255e-1 4.047984234548e-1 5.967709619545e-1 3.960586850953e-1 5.076599494917e-1 2.895720644176e-1 5.380531045593e-1 5.700847775898e-2 5.929645326253e-2 5.763350647235e-2 5.574361175049e-2 4.812056190180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017312803597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003352976453e-1 5.044319727498e-1 4.591219526947e-1 7.495525095816e-1 4.859090598932e-1 5.013880826525e-1 1.940005335988e-1 4.620900405922e-1 4.715891489370e-2 3.240384176174e-2 8.381978372581e-3 2.733394392546e-2 4.520467523563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994474901713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840348923217e-1 5.161522029317e-1 4.510176223530e-1 7.593662820028e-1 4.458307966074e-1 4.999473904035e-1 1.728167590967e-1 5.048637632569e-1 4.713527468699e-2 3.142089153657e-2 2.578842860108e-3 3.221078253345e-2 4.709940112231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992985791081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782858223045e-1 5.183451929619e-1 4.375808469952e-1 7.515691495114e-1 4.506315236126e-1 5.074444306335e-1 1.816493070824e-1 5.036885758431e-1 4.609157326003e-2 3.303825662638e-2 3.212657973348e-3 3.283971506816e-2 4.860873920900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994581677784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807022408747e-1 5.181459179917e-1 4.414894784562e-1 7.514995100937e-1 4.544534359230e-1 5.039872787702e-1 1.786381192095e-1 5.018187676720e-1 4.572930519012e-2 3.333152856097e-2 3.424616729209e-3 3.268155932494e-2 4.867991898739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994642433265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782379349933e-1 5.184733771329e-1 4.486873772724e-1 7.551579156820e-1 4.425471790913e-1 5.068412868759e-1 1.771786343980e-1 5.029885622954e-1 4.816908479917e-2 3.374175903229e-2 2.629012933426e-3 3.333574566083e-2 4.665456309834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994944574123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843914529639e-1 5.157896811927e-1 4.503402539983e-1 7.632148192813e-1 4.483087705599e-1 4.967173390004e-1 1.708953342455e-1 5.043061176668e-1 4.652905591525e-2 3.220103812739e-2 2.165785147616e-3 3.242153326152e-2 4.766339276251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995110847883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826188532612e-1 5.166510549964e-1 4.458328841865e-1 7.612125779090e-1 4.491198836279e-1 5.058738770088e-1 1.711815504342e-1 5.019378141313e-1 4.746984433922e-2 3.234126320382e-2 1.725953927740e-3 3.203718429764e-2 4.710810655940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994943423130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797962426765e-1 5.172327555206e-1 4.481432015319e-1 7.559086870992e-1 4.463947519860e-1 5.034675839108e-1 1.782723098310e-1 5.022374743228e-1 4.771710473472e-2 3.280658407149e-2 2.619638115770e-3 3.370909671089e-2 4.663799261796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018783271997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001934379115e-1 5.065244674937e-1 4.790905405017e-1 7.559754427820e-1 4.500587938369e-1 4.661465560271e-1 1.847450207662e-1 5.140924975165e-1 4.537733726408e-2 2.527201460855e-2 5.831814348723e-3 3.655175019226e-2 4.892359874727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996955346514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785316294820e-1 5.185976913283e-1 4.444527311281e-1 7.558967124967e-1 4.487373671988e-1 5.058841756497e-1 1.777482909468e-1 5.025817359087e-1 4.811041589669e-2 3.351913886871e-2 2.600403741630e-3 3.363831322829e-2 4.665674063980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039862994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819303722176e-1 5.166822596487e-1 4.509302632213e-1 7.583235269477e-1 4.436203944024e-1 5.010545034486e-1 1.757249128151e-1 5.031184210382e-1 4.786305851318e-2 3.347152050234e-2 2.667833773230e-3 3.307689357814e-2 4.657590288773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019392159333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006954285901e-1 5.060692187230e-1 4.533298612824e-1 7.568104536942e-1 4.831382874516e-1 4.991643623990e-1 1.857325452173e-1 4.731489497104e-1 4.704705382600e-2 3.315946822985e-2 6.347283646078e-3 2.797214909084e-2 4.677709747254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993225419572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978751226988e-1 5.835612731218e-1 3.914821385209e-1 5.882451752504e-1 4.109598594807e-1 5.368736231269e-1 2.917956964701e-1 5.094785987744e-1 4.928408384946e-2 6.289371197091e-2 5.933823894683e-2 5.622740986081e-2 5.521048749961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997208548096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741025472219e-1 5.206665633761e-1 4.490706153394e-1 7.564724208310e-1 4.439236246970e-1 4.994420329836e-1 1.808542543904e-1 5.059930364517e-1 4.760006818881e-2 3.410486964135e-2 2.425405658204e-3 3.530896966909e-2 4.724413964780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007893313598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877452426489e-1 5.141905921131e-1 4.724563732730e-1 7.522728429923e-1 4.414069806615e-1 4.693433191671e-1 1.857661109865e-1 5.227812692467e-1 4.584152517070e-2 2.529021092120e-2 6.231741874719e-3 3.556429043224e-2 4.900281410992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973492342535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934373924735e-1 5.873794746236e-1 3.998188111652e-1 5.754705382480e-1 3.852393701966e-1 5.433951223846e-1 2.847149778156e-1 5.263407994429e-1 5.021784188910e-2 5.589739837090e-2 6.309342457065e-2 5.741114844302e-2 5.107604291079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035965381203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.182523581533e-1 4.963281744932e-1 4.734968706240e-1 7.682738938021e-1 4.716603879228e-1 4.701954751691e-1 1.833280545285e-1 4.944713599489e-1 4.613405910986e-2 2.675562133501e-2 9.438933114230e-3 2.937898327429e-2 4.825120972784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022014281386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951398646331e-1 5.094082198231e-1 4.494243126920e-1 7.705149890776e-1 4.729462911450e-1 4.986222062238e-1 1.745739743912e-1 4.858766234185e-1 4.722001075780e-2 3.646962309958e-2 5.154203155010e-3 2.879340862111e-2 4.787055434808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006452553443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822616313969e-1 5.144004241417e-1 4.439567439265e-1 7.739459603146e-1 4.530330124951e-1 5.001719554996e-1 1.725408010029e-1 5.000971824711e-1 4.662695097001e-2 3.433434945182e-2 1.653742070217e-3 3.566403586855e-2 4.776576383407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000362884651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795524328312e-1 5.164589921078e-1 4.481222487362e-1 7.525077281930e-1 4.545567040342e-1 4.979031422489e-1 1.841066692572e-1 4.992339063517e-1 4.661690608828e-2 3.508331440005e-2 3.387819896264e-3 3.547915482071e-2 4.735386568574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992524548543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779667956175e-1 5.196529996307e-1 4.467716553428e-1 7.512672310722e-1 4.427645174306e-1 5.080302277276e-1 1.790427004161e-1 5.011384934830e-1 4.916885956058e-2 3.375581036113e-2 2.493914059187e-3 3.426569862369e-2 4.620564521802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984519646529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900255479659e-1 5.859774192692e-1 3.852072200174e-1 5.939402309362e-1 3.900533355551e-1 5.471330526845e-1 2.882787348522e-1 5.216991858204e-1 5.069851955886e-2 6.122841245707e-2 5.832412086717e-2 5.690203631860e-2 5.505183022688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981822800824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959119180082e-1 5.850063351457e-1 3.936577503187e-1 5.763498530511e-1 3.960817818383e-1 5.441323492348e-1 2.909748952133e-1 5.194573346749e-1 5.006264906184e-2 5.895515771490e-2 6.495962619327e-2 5.478822699351e-2 5.148492337511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014644295260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929850034640e-1 5.108995364462e-1 4.752627071387e-1 7.614586641539e-1 4.457519197076e-1 4.669802724848e-1 1.818335892625e-1 5.184425430378e-1 4.612679947121e-2 2.518576029807e-2 5.655040282050e-3 3.532282631427e-2 4.873963319919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996578093113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786412223487e-1 5.180186320616e-1 4.478974432529e-1 7.539847070774e-1 4.471373824781e-1 5.038135424955e-1 1.790900597291e-1 5.039212212994e-1 4.778815572398e-2 3.306788903034e-2 2.558301651891e-3 3.395812945938e-2 4.670140650438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997665410035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794515089538e-1 5.181660000446e-1 4.418839476405e-1 7.577951771522e-1 4.440080762185e-1 5.076791195600e-1 1.758302168717e-1 5.091466035950e-1 4.715457670460e-2 3.292819330194e-2 1.968714207641e-3 3.343710724883e-2 4.821616853527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011070545666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924111645648e-1 5.105084509712e-1 4.428459420013e-1 7.546265261950e-1 4.703291761494e-1 5.114480280007e-1 1.835201136678e-1 4.841718776905e-1 4.782113254942e-2 3.317670993471e-2 5.246052159440e-3 2.799056607730e-2 4.697480570457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994916873801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792981802270e-1 5.182962304728e-1 4.502474483222e-1 7.544985628048e-1 4.401860465386e-1 5.064387795823e-1 1.769130528941e-1 5.047331540946e-1 4.834489831091e-2 3.346283511611e-2 2.733410643330e-3 3.329176642621e-2 4.647250836774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994267306222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821297728207e-1 5.173254959064e-1 4.423180600084e-1 7.502003990226e-1 4.541269952978e-1 5.020419570843e-1 1.801804209095e-1 5.024920670584e-1 4.549902747569e-2 3.291818857822e-2 3.690092259091e-3 3.266965395454e-2 4.867517584687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977397819051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928287741975e-1 5.863159466007e-1 4.302466864913e-1 5.506832752042e-1 3.885688308330e-1 4.953721254296e-1 2.979921896024e-1 5.578095013260e-1 5.044093925360e-2 4.445300808288e-2 7.174844762776e-2 6.432254851243e-2 4.661554589021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017758901555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940452499290e-1 5.108003312082e-1 4.654012721711e-1 7.539547376792e-1 4.670088526578e-1 4.973162489643e-1 1.860769195468e-1 4.815576898951e-1 4.748385961616e-2 3.209477505565e-2 7.242538213440e-3 2.807059465618e-2 4.670583196201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998296415520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770482505908e-1 5.194305816168e-1 4.460218989905e-1 7.599745671605e-1 4.444488042094e-1 5.052424393258e-1 1.748181263038e-1 5.071433015613e-1 4.767175110870e-2 3.448951025084e-2 1.840107656511e-3 3.261460916038e-2 4.755246758434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001964105511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808877109163e-1 5.157696110588e-1 4.512444906497e-1 7.629995408841e-1 4.436111170130e-1 5.021822000740e-1 1.779008425722e-1 5.028102598260e-1 4.792151911676e-2 3.477686312225e-2 2.657203183179e-3 3.294699921034e-2 4.625574788476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995504789114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787707619174e-1 5.177419706298e-1 4.411679369932e-1 7.534510209633e-1 4.526308578434e-1 5.080602086705e-1 1.803082473517e-1 4.977599384926e-1 4.745404580544e-2 3.551707004856e-2 3.185712568422e-3 3.254683591743e-2 4.691018191169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019440225757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959629777418e-1 5.071295875834e-1 4.644530587831e-1 7.678851055655e-1 4.494150030746e-1 5.028955093731e-1 1.792538798950e-1 4.890749274063e-1 4.953253093134e-2 3.341507191855e-2 5.702855221218e-3 2.907330178953e-2 4.564641647385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002270657741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821309520133e-1 5.164044938821e-1 4.520320293263e-1 7.619038394512e-1 4.398663049356e-1 5.076673632586e-1 1.729816010875e-1 5.030940662607e-1 4.952765360902e-2 3.675577772642e-2 1.717040635333e-3 3.278328442113e-2 4.540625113407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997242077582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766750235761e-1 5.190841767989e-1 4.465596792004e-1 7.583521512350e-1 4.464622978922e-1 5.018166201067e-1 1.755450197327e-1 5.075252371813e-1 4.691739291411e-2 3.546700343084e-2 2.225873394414e-3 3.285863587042e-2 4.775296624950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015195939703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913457160982e-1 5.111904664498e-1 4.459849733061e-1 7.564219798460e-1 4.770641697401e-1 5.089936754100e-1 1.834265544876e-1 4.788517816782e-1 4.782745550083e-2 3.385723244381e-2 5.852305115214e-3 2.730194276602e-2 4.707768686083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998838117100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810818507053e-1 5.171589797196e-1 4.438154424258e-1 7.620768790116e-1 4.484559847210e-1 5.035873784812e-1 1.741585272756e-1 5.047974972937e-1 4.670941967624e-2 3.348149103935e-2 1.938086828263e-3 3.343626168217e-2 4.814031823996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998225069024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826847845725e-1 5.157733433510e-1 4.440781762638e-1 7.634800481273e-1 4.505741794051e-1 5.032401689727e-1 1.721299980284e-1 5.037135516263e-1 4.678560974065e-2 3.311870229120e-2 2.030796940455e-3 3.310029756352e-2 4.751541214109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998250288176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806939500132e-1 5.169395889677e-1 4.459515468198e-1 7.565868722554e-1 4.416364892792e-1 5.046792984320e-1 1.785278143949e-1 5.094188473379e-1 4.765007939382e-2 3.201071804527e-2 2.523620071005e-3 3.442556670683e-2 4.720589645925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988497084014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922535210414e-1 5.859171067670e-1 3.978581425488e-1 5.943357866298e-1 3.830109499557e-1 5.395595847287e-1 2.892319196101e-1 5.229220667230e-1 5.152959269287e-2 5.901167376999e-2 5.781834732807e-2 6.077715826449e-2 5.427123395392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973683993942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936926128720e-1 5.870033285406e-1 3.790815553197e-1 5.782529406776e-1 4.026404713325e-1 5.523043781837e-1 2.835443312876e-1 5.213706560730e-1 4.830545154910e-2 6.073575181490e-2 6.400286315120e-2 5.027095678294e-2 5.247869635738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015303185225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911536556520e-1 5.104548474850e-1 4.624559702412e-1 7.678563931428e-1 4.487806081447e-1 4.800027143687e-1 1.767115336356e-1 5.167345931041e-1 4.648200010738e-2 2.656261013015e-2 4.207707414096e-3 3.445510434296e-2 4.944544745584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996344967276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755869808036e-1 5.196189295171e-1 4.511308378817e-1 7.521335334656e-1 4.438096557759e-1 4.992997639510e-1 1.805230377830e-1 5.076241490567e-1 4.738331448589e-2 3.482749510161e-2 2.763410794142e-3 3.461481697582e-2 4.702904168390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022567929732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009215800831e-1 5.056008433682e-1 4.621927994726e-1 7.665261004648e-1 4.566360325806e-1 4.798960272918e-1 1.759061128683e-1 5.111422787769e-1 4.629244236661e-2 2.690236924712e-2 3.733433847763e-3 3.683510796006e-2 4.998280140431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015793088474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978214111325e-1 5.079161658777e-1 4.425902571534e-1 7.659892035971e-1 4.687349725423e-1 5.102324752572e-1 1.755129430471e-1 4.849226877191e-1 4.871903123234e-2 3.338546930778e-2 3.596943517832e-3 2.937331020658e-2 4.699821788300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997729301188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786274709006e-1 5.177497479373e-1 4.493045714106e-1 7.614293580823e-1 4.386823220723e-1 5.052057838983e-1 1.764805742287e-1 5.061408679293e-1 4.842164569229e-2 3.425781282630e-2 2.171433041811e-3 3.299876678826e-2 4.625894637999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998082154309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793653455489e-1 5.177422506896e-1 4.412802068405e-1 7.631413479443e-1 4.485462744623e-1 5.044290494100e-1 1.722757363473e-1 5.075118738100e-1 4.673520276272e-2 3.451035316932e-2 1.726772111467e-3 3.267446692744e-2 4.814327428503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987825273332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869590307919e-1 5.855051681158e-1 4.049386457716e-1 5.922099835605e-1 3.839880553803e-1 5.323535629826e-1 2.980012360736e-1 5.186295450188e-1 5.211045025302e-2 5.940470371214e-2 5.809952145589e-2 6.103421464115e-2 5.459115557446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013885080047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980869829380e-1 5.070644461963e-1 4.516719389969e-1 7.560746396494e-1 4.678706557819e-1 5.017225818372e-1 1.830388291848e-1 4.860287987930e-1 4.732466593467e-2 3.278213880233e-2 5.137587321269e-3 2.954846018451e-2 4.753335442665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992524845451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771987993871e-1 5.195223473771e-1 4.416301458780e-1 7.532206304261e-1 4.449124518195e-1 5.084093190873e-1 1.786236978946e-1 5.057292891442e-1 4.797312484200e-2 3.316019101970e-2 2.632241299416e-3 3.271093827652e-2 4.680166899939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992888806776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767692311027e-1 5.187245219352e-1 4.502573610800e-1 7.537417106340e-1 4.363108983406e-1 5.013373067040e-1 1.801364870133e-1 5.122948468214e-1 4.783594538869e-2 3.232903069175e-2 2.727480118128e-3 3.353694291681e-2 4.688704402972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017339204804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958852545655e-1 5.083986482748e-1 4.457263763040e-1 7.505837602880e-1 4.828045977724e-1 5.079517715612e-1 1.905577099098e-1 4.739595896912e-1 4.717077312761e-2 3.387384501563e-2 7.299400098217e-3 2.626878785342e-2 4.685869034252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978703787037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903842623565e-1 5.858945672290e-1 3.828284048566e-1 5.664523799277e-1 4.131446564414e-1 5.478278457498e-1 2.995156771194e-1 5.126807005086e-1 4.801119138795e-2 6.192069352092e-2 6.805703872423e-2 5.054213242624e-2 5.144423678838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015632549682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934440012528e-1 5.100949735350e-1 4.642844012927e-1 7.610899713250e-1 4.457304459562e-1 4.810934144048e-1 1.788356947039e-1 5.190736413569e-1 4.666184233280e-2 2.620120936677e-2 4.737113228493e-3 3.555741511313e-2 4.882842581338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997360815428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788717082692e-1 5.185853196535e-1 4.433634121766e-1 7.554983907041e-1 4.424623737962e-1 5.068645452967e-1 1.797607853101e-1 5.054989438858e-1 4.813397455192e-2 3.337783941324e-2 2.787495990413e-3 3.501896746933e-2 4.713705891109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994268625699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793738781130e-1 5.183086448378e-1 4.458088351819e-1 7.608336849923e-1 4.478900448615e-1 5.059278297725e-1 1.718767474884e-1 5.030861455299e-1 4.748378705778e-2 3.224197557856e-2 1.867538807961e-3 3.249280893179e-2 4.707670454560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999565765276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823618135679e-1 5.163481082160e-1 4.499246142604e-1 7.585950715904e-1 4.480158338427e-1 4.989017990396e-1 1.781350021863e-1 5.039061414243e-1 4.661852117128e-2 3.247246954562e-2 2.943637317552e-3 3.352970040635e-2 4.781305270736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999166380497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823445469242e-1 5.157702498469e-1 4.544928366545e-1 7.549872533709e-1 4.438955139348e-1 4.947869862900e-1 1.802569988408e-1 5.073058209891e-1 4.713829731022e-2 3.230876038892e-2 3.678060482831e-3 3.512247844956e-2 4.707857701411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018317732395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960780371466e-1 5.074127074040e-1 4.843090792154e-1 7.485678283547e-1 4.481431665981e-1 4.608528023671e-1 1.929178576352e-1 5.181336057793e-1 4.521306143561e-2 2.483084092766e-2 7.498518140883e-3 3.624933814126e-2 4.811088924925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993114918278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810939626910e-1 5.176756253071e-1 4.409632077532e-1 7.509134364143e-1 4.490588696242e-1 5.033923108749e-1 1.788792102900e-1 5.063759236877e-1 4.601925157331e-2 3.266017828855e-2 2.947675280446e-3 3.420478641533e-2 4.893048007774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995248894250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809988636647e-1 5.174631837480e-1 4.480668934146e-1 7.603308094793e-1 4.437722970347e-1 5.047580224422e-1 1.720645316087e-1 5.060415168634e-1 4.780120642145e-2 3.221897592580e-2 2.071115790725e-3 3.279790379058e-2 4.686357406609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997891060667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823448373674e-1 5.157375365960e-1 4.532628039198e-1 7.581833130718e-1 4.468659983851e-1 4.987359766632e-1 1.776428701588e-1 5.016976620785e-1 4.762981398434e-2 3.193370877447e-2 3.147554432826e-3 3.437189617724e-2 4.633708905766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997639507958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834506762994e-1 5.158841243856e-1 4.472877413318e-1 7.592180606671e-1 4.463740641084e-1 5.012999248416e-1 1.758625542315e-1 5.062618790212e-1 4.696763092119e-2 3.146967860682e-2 3.091521193074e-3 3.315520118597e-2 4.731645116416e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995852820965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211339795929e0 4.026552195319e-1 1.173198063096e0 1.137892708294e0 1.873915085277e0 1.425586588975e-1 7.624001984477e-2 -6.970095919639e-2 5.216985957567e-3 1.679300453762e-2 1.256052089328e-2 9.610206757564e-3 3.573511145354e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994067124315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216742012600e0 3.993073200793e-1 1.693877788477e0 1.130736284603e0 1.357835504751e0 -1.459341639649e-2 7.411974271169e-2 8.863568866378e-2 4.012339612571e-3 1.122422883464e-2 1.262088526699e-2 1.471396879099e-2 4.834776320452e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976422249075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189377103071e0 4.149871360700e-1 1.693255070057e0 1.129079712951e0 1.332322088124e0 -9.037061042851e-3 7.777080415838e-2 1.004957419072e-1 3.947461864941e-3 1.147134339601e-2 1.300238068272e-2 1.512139368043e-2 4.629074154502e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996143313895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212988288269e0 4.019135193636e-1 1.169943444354e0 1.141233856407e0 1.874441883505e0 1.415937018895e-1 7.586453892313e-2 -6.944328297455e-2 5.079111782933e-3 1.713953509400e-2 1.230869468354e-2 9.697607897475e-3 3.382414699537e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996107613368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226232158383e0 3.946402261876e-1 1.693152637785e0 1.139079961218e0 1.350101799543e0 -1.479609166279e-2 7.395156817272e-2 8.687098876654e-2 3.961441715455e-3 1.108090094391e-2 1.248428315728e-2 1.464705506898e-2 4.700684088723e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987825068697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207034938215e0 4.044583891602e-1 1.692855029075e0 1.127523371321e0 1.347983185879e0 -1.127205743681e-2 7.638621460200e-2 9.490553475891e-2 4.182178739289e-3 1.123443105469e-2 1.292313684150e-2 1.479862279648e-2 4.812093691568e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996682192868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230244806746e0 3.928447137981e-1 1.172454777800e0 1.141499498037e0 1.868821490059e0 1.385685365967e-1 7.351723238533e-2 -6.809118307714e-2 5.009826979357e-3 1.638400164441e-2 1.260911349284e-2 9.092351854567e-3 3.727026551177e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993721247421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218929874576e0 4.004779706697e-1 1.661418919611e0 1.124412104989e0 1.393888657688e0 -5.922424231234e-3 7.602927036814e-2 7.668469433192e-2 3.715991363053e-3 1.146530524205e-2 1.238258269178e-2 1.547480188868e-2 4.763498233240e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948476262216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.154722318197e0 4.338433673684e-1 1.117056720566e0 1.113977419414e0 1.838648055112e0 1.932773854214e-1 8.853932177827e-2 -4.364270320736e-2 5.428692435630e-3 1.750500346045e-2 1.526982053516e-2 9.588890892480e-3 4.261970242703e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988124604851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210446069646e0 4.046373664005e-1 1.671117176866e0 1.122414851746e0 1.374087048508e0 -6.685521686639e-3 7.910128500017e-2 8.477408865290e-2 3.903352358385e-3 1.145611131827e-2 1.242353180440e-2 1.558490104558e-2 4.864343190607e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980643306451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203992692528e0 4.080733177000e-1 1.679887822284e0 1.117867387933e0 1.367952921715e0 -7.626226083158e-3 7.738914780894e-2 8.574569170150e-2 3.739067849527e-3 1.144356201135e-2 1.252007786537e-2 1.519376616470e-2 4.464076972876e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980190053353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197516528035e0 4.106365146924e-1 1.708049024853e0 1.115453727744e0 1.330815858845e0 -1.224236436904e-2 7.855989878804e-2 1.029037438391e-1 4.118838768052e-3 1.125795051300e-2 1.316066723529e-2 1.509517318368e-2 4.864491225960e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969964927138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187252392218e0 4.173692485630e-1 1.676942205063e0 1.115693710696e0 1.345134316307e0 -3.799845236208e-3 8.005510660594e-2 1.026988403438e-1 4.047688240542e-3 1.158263087022e-2 1.310121003000e-2 1.520781224475e-2 4.679611191959e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967696729991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.179923507100e0 4.206857686188e-1 1.680547000653e0 1.111874034398e0 1.339096422585e0 -1.921159013313e-3 8.088906983972e-2 1.075082427492e-1 4.105451398057e-3 1.146151436123e-2 1.362227076409e-2 1.510539068072e-2 4.799215856058e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005893760988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240892764596e0 3.867485812389e-1 1.695831777194e0 1.150257506084e0 1.358429630191e0 -1.923160409682e-2 6.919805931048e-2 7.772536227915e-2 3.919752790580e-3 1.091112796524e-2 1.203967813458e-2 1.436762151313e-2 4.803503786699e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981654920827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205701298531e0 4.058694099882e-1 1.160691049092e0 1.127111764123e0 1.855227707191e0 1.564694833510e-1 7.915861315645e-2 -5.727943580308e-2 5.261810133797e-3 1.675713651630e-2 1.343539284590e-2 9.197275148693e-3 4.053416552721e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987659915059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213173084350e0 4.018611358582e-1 1.173297570824e0 1.131040681805e0 1.857624663036e0 1.509562944492e-1 7.467120464476e-2 -6.291207362773e-2 5.185032381698e-3 1.643450389310e-2 1.320032456216e-2 9.200666339419e-3 3.926826543819e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965725507164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176302544667e0 4.223240371556e-1 1.670260158593e0 1.123504738616e0 1.332069329561e0 2.145822050923e-3 8.076228471574e-2 1.088714839554e-1 4.248533745251e-3 1.159824203268e-2 1.366554400420e-2 1.512540451721e-2 4.847383551059e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.632563720865e-2" y3="-1.775689001471e-2" z3="4.110072405260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186645194947e0" y3="6.892628549042e-1" z3="-6.593526599302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153825259606e0" y3="2.131666683952e0" z3="-3.234472549495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.502548707210e-2" y3="2.884113517057e0" z3="6.207506030275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521118330948e0" y3="-5.578428314499e-3" z3="7.990932647474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274773733063e0" y3="6.819275669930e-1" z3="-2.111459735607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283951022181e0" y3="2.189989759564e0" z3="-1.339938698945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518485778340e0" y3="2.866386278135e0" z3="1.976074551571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956806532539e0" y3="1.911726796208e-2" z3="4.315563820345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714944428566e0" y3="7.203253490009e-1" z3="1.904124058156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691859357860e0" y3="2.142787628253e0" z3="4.902905063933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907774964801e0" y3="2.891515691741e0" z3="-1.709097197076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379776408327e0" y3="-1.261530418234e-2" z3="-3.914804959974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184861280976e0" y3="6.930405222336e-1" z3="-1.128667457000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209701545073e0" y3="2.145949626050e0" z3="-3.414103634348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405088386357e0" y3="2.879294138532e0" z3="3.117829635727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881292244784e0" y3="-1.673989130151e-2" z3="1.130278379732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650388141882e0" y3="6.867612230497e-1" z3="-2.210322537720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662565696446e0" y3="2.191064254382e0" z3="-9.680775096487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865248174200e0" y3="2.858175088313e0" z3="3.587049355504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229898228949e1" y3="-9.425434511861e-3" z3="1.965008885756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106439340816e1" y3="7.045624633114e-1" z3="2.126951685304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106357098016e1" y3="2.142570571431e0" z3="3.458657265435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227528383331e1" y3="2.862167995858e0" z3="3.903919940486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471864081585e1" y3="1.373047143759e-2" z3="-3.999843132752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351453542125e1" y3="6.927058337290e-1" z3="8.733881064956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347421592266e1" y3="2.152679942257e0" z3="-5.583194987170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474882809769e1" y3="2.899851720637e0" z3="-1.002185493946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724757590375e1" y3="-2.820634863770e-2" z3="-3.066927682565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594297813869e1" y3="7.383647762436e-1" z3="-3.749374340238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599758787632e1" y3="2.163936949236e0" z3="-1.026037522438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719598188809e1" y3="2.832313485362e0" z3="-3.695517292094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969666093422e1" y3="2.029145286420e-2" z3="3.473166574341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846925609219e1" y3="7.362751894265e-1" z3="-9.676003851355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842826975790e1" y3="2.111513332500e0" z3="-1.136148275622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965984257601e1" y3="2.870647238800e0" z3="-2.695585800965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572957793069e-2" y3="4.239993765245e0" z3="3.118340714900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233398225813e0" y3="4.952855107104e0" z3="3.349195884555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230633647300e0" y3="6.379113353220e0" z3="4.827029717843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.980648579721e-3" y3="7.089702284246e0" z3="4.989795274603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497031409787e0" y3="4.272845378491e0" z3="3.823010880624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254779214342e0" y3="4.975617089651e0" z3="4.337771695571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239762561144e0" y3="6.373514684706e0" z3="4.759379984616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471788116557e0" y3="7.109077602454e0" z3="3.657724182157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937007465259e0" y3="4.288628386773e0" z3="2.232105292991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720161429161e0" y3="4.979774945757e0" z3="3.924003960167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727922648127e0" y3="6.402183310039e0" z3="3.231856091662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924802212379e0" y3="7.072971015567e0" z3="7.750654504787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387898565570e0" y3="4.242762659774e0" z3="2.545938845135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151609011319e0" y3="4.966882889992e0" z3="2.483394178809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164009750555e0" y3="6.387165681196e0" z3="1.688496910473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389441679457e0" y3="7.055089067835e0" z3="6.561070658949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843034394590e0" y3="4.259519414552e0" z3="5.300588034366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612544888892e0" y3="4.961939714085e0" z3="4.240557891300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610141442732e0" y3="6.364946775245e0" z3="2.865572525610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850042223524e0" y3="7.052714477994e0" z3="2.369346065258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229545224987e1" y3="4.255486469045e0" z3="5.388544580334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107141809992e1" y3="4.973358578093e0" z3="6.099796359637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105672340511e1" y3="6.393153666807e0" z3="4.664341285373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230417694681e1" y3="7.117470637697e0" z3="3.851389285325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475718913634e1" y3="4.302709336365e0" z3="2.853723069219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354402822730e1" y3="4.983522777072e0" z3="4.747837442936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354040031364e1" y3="6.397399967901e0" z3="4.779602959176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476955695093e1" y3="7.097182728567e0" z3="3.485846539887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722195045725e1" y3="4.264285073447e0" z3="8.021453751507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598645989145e1" y3="4.985184326268e0" z3="2.074606959550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597495565598e1" y3="6.385413104343e0" z3="2.293681614869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718516046759e1" y3="7.121629587101e0" z3="-8.839177376901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896503667e1" y3="4.269170212472e0" z3="1.362432284088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843626619170e1" y3="4.934875897728e0" z3="1.449032575162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848232892717e1" y3="6.378007120402e0" z3="-3.125808297339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968643998070e1" y3="7.102053663229e0" z3="3.361450612254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.104230740169e-2" y3="8.487114332825e0" z3="3.511564879188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229728873873e0" y3="9.218595584247e0" z3="3.339289734836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230298487028e0" y3="1.065385070489e1" z3="2.362694420152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.047065612110e-2" y3="1.137770484991e1" z3="7.429906330589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448018858118e0" y3="8.476086674416e0" z3="1.915600367959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197972917046e0" y3="9.168902063164e0" z3="-9.597100906677e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222175449939e0" y3="1.064673799724e1" z3="-1.818935391546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489743570179e0" y3="1.135944167730e1" z3="4.463552581772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894990703961e0" y3="8.469817734627e0" z3="-3.493446640921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631490283879e0" y3="9.215673444086e0" z3="-2.231283758284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685586462829e0" y3="1.065703595106e1" z3="3.132912397494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913390982646e0" y3="1.133717087150e1" z3="1.815225928794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413294761919e0" y3="8.480871247162e0" z3="-2.432090099262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153727288211e0" y3="9.243296992018e0" z3="-3.718111671314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150817053506e0" y3="1.064685821838e1" z3="5.662314491565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360931538442e0" y3="1.131410388440e1" z3="2.367434462038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835247318235e0" y3="8.458922026827e0" z3="-1.685963948319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619930350137e0" y3="9.223022850176e0" z3="4.821886358470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611160364222e0" y3="1.059188473343e1" z3="1.672987257856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857201796808e0" y3="1.131080838627e1" z3="1.994728575826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232069482206e1" y3="8.452905909346e0" z3="3.423236115079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110938122195e1" y3="9.200016665694e0" z3="-2.868971522542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108055610406e1" y3="1.064351671891e1" z3="3.081217166259e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228200000733e1" y3="1.134704837122e1" z3="8.123502272174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479173546580e1" y3="8.494169491857e0" z3="9.295327699958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355642334208e1" y3="9.130896768621e0" z3="-2.487367942668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353381977697e1" y3="1.069333450086e1" z3="-2.620210168304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477246430400e1" y3="1.137676473801e1" z3="1.966316713105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721096012626e1" y3="8.554584906219e0" z3="1.541243078313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598339555698e1" y3="9.233964217011e0" z3="7.246004209543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598655210417e1" y3="1.066257479022e1" z3="2.560056089514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722367642616e1" y3="1.133705858750e1" z3="1.135120057448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965931971423e1" y3="8.508954242386e0" z3="3.397456648153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842356756926e1" y3="9.228089861861e0" z3="2.618349436466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842706077531e1" y3="1.065303262865e1" z3="2.608787699824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967036020126e1" y3="1.136196938998e1" z3="2.643281399082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.522907928832e-3" y3="1.275740075474e1" z3="-7.959028236833e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206772627068e0" y3="1.349778815311e1" z3="1.284128214887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226553434044e0" y3="1.490427421498e1" z3="2.736861067659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.537951253415e-2" y3="1.563357299087e1" z3="-3.486217579500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492074594717e0" y3="1.275549450151e1" z3="1.052407188453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259591140646e0" y3="1.344417795312e1" z3="-2.635980586960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280579610696e0" y3="1.491753448758e1" z3="-3.574111955149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491751761951e0" y3="1.562633429827e1" z3="6.736332204131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909551215566e0" y3="1.275205964160e1" z3="3.426756989833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689382243740e0" y3="1.346712348759e1" z3="2.536264508373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682846582012e0" y3="1.490479244747e1" z3="2.484920521264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915050233919e0" y3="1.560318474019e1" z3="3.352111340612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372318929937e0" y3="1.273833736208e1" z3="3.855071478395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147678452154e0" y3="1.345747334314e1" z3="4.055773912727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151429902503e0" y3="1.487577941675e1" z3="3.589812179531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378173499648e0" y3="1.554884130136e1" z3="2.255773194601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848600759305e0" y3="1.272361613579e1" z3="2.820954104740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600527855060e0" y3="1.344297655800e1" z3="3.279239330385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582889753876e0" y3="1.484480082449e1" z3="2.047534888578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805626090168e0" y3="1.556972513330e1" z3="-1.773599496465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229183029905e1" y3="1.273972795340e1" z3="2.928777313187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106515418351e1" y3="1.341760793932e1" z3="2.551222699270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109033949812e1" y3="1.482657903377e1" z3="-1.069815649126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233338679601e1" y3="1.556327740776e1" z3="2.722474995057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472627053973e1" y3="1.277435756537e1" z3="1.944855096497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352402487206e1" y3="1.346649797406e1" z3="2.903566799469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352011326126e1" y3="1.490139027779e1" z3="2.296153303257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476885874273e1" y3="1.563085002639e1" z3="2.982064052477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724696455488e1" y3="1.277743210287e1" z3="-8.983244175728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595735580961e1" y3="1.352612874372e1" z3="-2.833142259986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599506189563e1" y3="1.494294098818e1" z3="3.081428942272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721837191430e1" y3="1.562158981836e1" z3="3.572119101406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968016323188e1" y3="1.278697847802e1" z3="2.426874980798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847429514202e1" y3="1.350472128882e1" z3="2.036761316458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846078765724e1" y3="1.490265096499e1" z3="2.794892610917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968925292517e1" y3="1.561143742344e1" z3="2.184719907166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.039850052425e-3" y3="1.709898594268e1" z3="-1.428525882925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229913326286e0" y3="1.776483552967e1" z3="2.543633594617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213956278290e0" y3="1.917513101951e1" z3="3.013191308401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.429868081271e-2" y3="1.987023852364e1" z3="2.207132762733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476623354349e0" y3="1.702883003177e1" z3="2.019767527005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268858201198e0" y3="1.776987293137e1" z3="1.269797382450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267099992291e0" y3="1.915101074699e1" z3="2.268431278923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507541766256e0" y3="1.986346648686e1" z3="2.411282851801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905774199178e0" y3="1.700492648610e1" z3="2.986943808403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707148321802e0" y3="1.773043530240e1" z3="3.312069465923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722854214326e0" y3="1.915829042873e1" z3="2.834961730749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951283509857e0" y3="1.987764386722e1" z3="1.924102677955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399330489738e0" y3="1.697617362187e1" z3="-1.139566461185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123934280439e0" y3="1.773107826309e1" z3="-2.794158308004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167174510508e0" y3="1.917560369508e1" z3="1.565181822119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387139034433e0" y3="1.985333755859e1" z3="1.002096141646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848207034526e0" y3="1.702921196911e1" z3="-1.538582843618e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641837851012e0" y3="1.773184773311e1" z3="5.702670297061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631077767929e0" y3="1.913080874828e1" z3="9.513297064652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861738044217e0" y3="1.983229634532e1" z3="1.298846504556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230395433811e1" y3="1.698266691192e1" z3="-2.982128079397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106086405677e1" y3="1.771644244082e1" z3="-5.314152938901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108239003151e1" y3="1.911962555871e1" z3="7.293510293093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231177201274e1" y3="1.984732255471e1" z3="9.757309678252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479096498529e1" y3="1.702726597956e1" z3="2.206024411783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358889702242e1" y3="1.773875070288e1" z3="-1.939780144183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354319127504e1" y3="1.917658454632e1" z3="3.513169510970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475321490979e1" y3="1.987496914350e1" z3="4.250330701113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722440829031e1" y3="1.703926613399e1" z3="4.142460967800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599629936534e1" y3="1.774400354698e1" z3="3.172778190856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600162481610e1" y3="1.916161923449e1" z3="1.339513725158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721322523479e1" y3="1.983933386455e1" z3="8.803334342791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968532943508e1" y3="1.704821618564e1" z3="3.066505408075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845231372753e1" y3="1.775413352526e1" z3="3.963110293842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844391651397e1" y3="1.916441265526e1" z3="2.821988772610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967390338433e1" y3="1.988226983594e1" z3="2.318998888651e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.151510260238e-1" y3="1.651317547415e1" z3="-1.493070134603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676079222733e0" y3="1.730772568359e1" z3="-1.329319942633e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304814776118e1" y3="1.734600468249e1" z3="-1.492254683109e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391005852510e0" y3="1.411178210152e1" z3="-1.564856557635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042289418089e1" y3="1.509392094714e1" z3="-1.404341186713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658307805027e1" y3="1.321702187130e1" z3="-1.311857800286e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.167988479172e0" y3="9.801736299896e0" z3="-1.359705151882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888280611701e0" y3="8.892016224769e0" z3="-1.569000992732e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353071597400e1" y3="9.909117527772e0" z3="-1.464533179025e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114559276776e0" y3="8.769204594234e0" z3="-1.537392656162e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042865751593e1" y3="8.742129421889e0" z3="-1.487293508030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788844962076e1" y3="6.758222036818e0" z3="-1.309186205935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.780052054321e0" y3="2.600501729275e0" z3="-1.542076065745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490720856682e0" y3="2.634794645657e0" z3="-1.490264728391e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397423792764e1" y3="2.645089175031e0" z3="-1.340052880111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303770260981e0" y3="1.481080741125e0" z3="-1.419328432806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768674675831e0" y3="1.515493604265e0" z3="-1.405374299375e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659991054789e1" y3="2.711436412332e-1" z3="-1.575216233458e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0163,-.0178,.0411;-1.1866,.6893,-.0659;-1.1538,2.1317,-.3234;.035,2.8841,.0621;2.5211,-.0056,.0799;1.2748,.6819,-.2111;1.284,2.19,-.134;2.5185,2.8664,.1976;4.9568,.0191,.0432;3.7149,.7203,.019;3.6919,2.1428,.049;4.9078,2.8915,-.1709;7.3798,-.0126,-.0391;6.1849,.693,-.1129;6.2097,2.1459,-.3414;7.4051,2.8793,.0312;9.8813,-.0167,.113;8.6504,.6868,-.221;8.6626,2.1911,-.0968;9.8652,2.8582,.3587;12.299,-.0094,.1965;11.0644,.7046,.2127;11.0636,2.1426,.3459;12.2753,2.8622,.3904;14.7186,.0137,-.04;13.5145,.6927,.0873;13.4742,2.1527,-.0558;14.7488,2.8999,-.1002;17.2476,-.0282,-.3067;15.943,.7384,-.3749;15.9976,2.1639,-.1026;17.196,2.8323,-.037;19.6967,.0203,.0347;18.4693,.7363,-.0968;18.4283,2.1115,-.1136;19.6598,2.8706,-.2696;.0157,4.24,.3118;-1.2334,4.9529,.3349;-1.2306,6.3791,.4827;-.004,7.0897,.499;2.497,4.2728,.3823;1.2548,4.9756,.4338;1.2398,6.3735,.4759;2.4718,7.1091,.3658;4.937,4.2886,.2232;3.7202,4.9798,.3924;3.7279,6.4022,.3232;4.9248,7.073,.0775;7.3879,4.2428,.2546;6.1516,4.9669,.2483;6.164,6.3872,.1688;7.3894,7.0551,.0656;9.843,4.2595,.5301;8.6125,4.9619,.4241;8.6101,6.3649,.2866;9.85,7.0527,.2369;12.2955,4.2555,.5389;11.0714,4.9734,.61;11.0567,6.3932,.4664;12.3042,7.1175,.3851;14.7572,4.3027,.2854;13.544,4.9835,.4748;13.5404,6.3974,.478;14.7696,7.0972,.3486;17.222,4.2643,.0802;15.9865,4.9852,.2075;15.975,6.3854,.2294;17.1852,7.1216,-.0884;19.679,4.2692,.1362;18.4363,4.9349,.1449;18.4823,6.378,-.0313;19.6864,7.1021,.3361;-.031,8.4871,.3512;-1.2297,9.2186,.3339;-1.2303,10.6539,.2363;-.0205,11.3777,.0743;2.448,8.4761,.1916;1.198,9.1689,-.0096;1.2222,10.6467,-.1819;2.4897,11.3594,.0446;4.895,8.4698,-.3493;3.6315,9.2157,-.2231;3.6856,10.657,.0313;4.9134,11.3372,.1815;7.4133,8.4809,-.2432;6.1537,9.2433,-.3718;6.1508,10.6469,.0566;7.3609,11.3141,.2367;9.8352,8.4589,-.1686;8.6199,9.223,.0482;8.6112,10.5919,.1673;9.8572,11.3108,.1995;12.3207,8.4529,.0342;11.1094,9.2,-.2869;11.0806,10.6435,.0003;12.282,11.347,.0812;14.7917,8.4942,.093;13.5564,9.1309,-.2487;13.5338,10.6933,-.262;14.7725,11.3768,.0197;17.211,8.5546,.1541;15.9834,9.234,.0725;15.9866,10.6626,.0256;17.2237,11.3371,.1135;19.6593,8.509,.3397;18.4236,9.2281,.2618;18.4271,10.653,.2609;19.6704,11.362,.2643;-.0065,12.7574,-.0008;-1.2068,13.4978,.1284;-1.2266,14.9043,.0274;-.0154,15.6336,-.3486;2.4921,12.7555,.1052;1.2596,13.4442,-.2636;1.2806,14.9175,-.3574;2.4918,15.6263,.0674;4.9096,12.7521,.3427;3.6894,13.4671,.2536;3.6828,14.9048,.2485;4.9151,15.6032,.3352;7.3723,12.7383,.3855;6.1477,13.4575,.4056;6.1514,14.8758,.359;7.3782,15.5488,.2256;9.8486,12.7236,.2821;8.6005,13.443,.3279;8.5829,14.8448,.2048;9.8056,15.5697,-.1774;12.2918,12.7397,.2929;11.0652,13.4176,.2551;11.0903,14.8266,-.107;12.3334,15.5633,.0272;14.7263,12.7744,.1945;13.524,13.4665,.2904;13.5201,14.9014,.2296;14.7689,15.6309,.2982;17.247,12.7774,-.0898;15.9574,13.5261,-.0283;15.9951,14.9429,.3081;17.2184,15.6216,.3572;19.6802,12.787,.2427;18.4743,13.5047,.2037;18.4608,14.9027,.2795;19.6893,15.6114,.2185;.003,17.099,-.1429;-1.2299,17.7648,.2544;-1.214,19.1751,.3013;.0243,19.8702,.2207;2.4766,17.0288,.202;1.2689,17.7699,.127;1.2671,19.151,.2268;2.5075,19.8635,.2411;4.9058,17.0049,.2987;3.7071,17.7304,.3312;3.7229,19.1583,.2835;4.9513,19.8776,.1924;7.3993,16.9762,-.114;6.1239,17.7311,-.0279;6.1672,19.1756,.1565;7.3871,19.8533,.1002;9.8482,17.0292,-.0015;8.6418,17.7318,.057;8.6311,19.1308,.0951;9.8617,19.8323,.1299;12.304,16.9827,-.2982;11.0609,17.7164,-.0531;11.0824,19.1196,.0729;12.3118,19.8473,.0976;14.791,17.0273,.2206;13.5889,17.7388,-.194;13.5432,19.1766,.0351;14.7532,19.875,.0425;17.2244,17.0393,.4142;15.9963,17.744,.3173;16.0016,19.1616,.134;17.2132,19.8393,.088;19.6853,17.0482,.3067;18.4523,17.7541,.3963;18.4439,19.1644,.2822;19.6739,19.8823,.2319;-.1152,16.5132,-1.4931;6.6761,17.3077,-1.3293;13.0481,17.346,-1.4923;1.391,14.1118,-1.5649;10.4229,15.0939,-1.4043;16.5831,13.217,-1.3119;1.168,9.8017,-1.3597;6.8883,8.892,-1.569;13.5307,9.9091,-1.4645;4.1146,8.7692,-1.5374;10.4287,8.7421,-1.4873;17.8884,6.7582,-1.3092;-1.7801,2.6005,-1.5421;5.4907,2.6348,-1.4903;13.9742,2.6451,-1.3401;1.3038,1.4811,-1.4193;8.7687,1.5155,-1.4054;16.5999,.2711,-1.5752;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="132">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.632563720865e-2" y3="-1.775689001471e-2" z3="4.110072405260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186645194947e0" y3="6.892628549042e-1" z3="-6.593526599302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153825259606e0" y3="2.131666683952e0" z3="-3.234472549495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.502548707210e-2" y3="2.884113517057e0" z3="6.207506030275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.521118330948e0" y3="-5.578428314499e-3" z3="7.990932647474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274773733063e0" y3="6.819275669930e-1" z3="-2.111459735607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.283951022181e0" y3="2.189989759564e0" z3="-1.339938698945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518485778340e0" y3="2.866386278135e0" z3="1.976074551571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.956806532539e0" y3="1.911726796208e-2" z3="4.315563820345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714944428566e0" y3="7.203253490009e-1" z3="1.904124058156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691859357860e0" y3="2.142787628253e0" z3="4.902905063933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907774964801e0" y3="2.891515691741e0" z3="-1.709097197076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379776408327e0" y3="-1.261530418234e-2" z3="-3.914804959974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184861280976e0" y3="6.930405222336e-1" z3="-1.128667457000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209701545073e0" y3="2.145949626050e0" z3="-3.414103634348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405088386357e0" y3="2.879294138532e0" z3="3.117829635727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881292244784e0" y3="-1.673989130151e-2" z3="1.130278379732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650388141882e0" y3="6.867612230497e-1" z3="-2.210322537720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662565696446e0" y3="2.191064254382e0" z3="-9.680775096487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865248174200e0" y3="2.858175088313e0" z3="3.587049355504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229898228949e1" y3="-9.425434511861e-3" z3="1.965008885756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106439340816e1" y3="7.045624633114e-1" z3="2.126951685304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106357098016e1" y3="2.142570571431e0" z3="3.458657265435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227528383331e1" y3="2.862167995858e0" z3="3.903919940486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471864081585e1" y3="1.373047143759e-2" z3="-3.999843132752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351453542125e1" y3="6.927058337290e-1" z3="8.733881064956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347421592266e1" y3="2.152679942257e0" z3="-5.583194987170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474882809769e1" y3="2.899851720637e0" z3="-1.002185493946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724757590375e1" y3="-2.820634863770e-2" z3="-3.066927682565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594297813869e1" y3="7.383647762436e-1" z3="-3.749374340238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599758787632e1" y3="2.163936949236e0" z3="-1.026037522438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719598188809e1" y3="2.832313485362e0" z3="-3.695517292094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969666093422e1" y3="2.029145286420e-2" z3="3.473166574341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846925609219e1" y3="7.362751894265e-1" z3="-9.676003851355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842826975790e1" y3="2.111513332500e0" z3="-1.136148275622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965984257601e1" y3="2.870647238800e0" z3="-2.695585800965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.572957793069e-2" y3="4.239993765245e0" z3="3.118340714900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233398225813e0" y3="4.952855107104e0" z3="3.349195884555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230633647300e0" y3="6.379113353220e0" z3="4.827029717843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.980648579721e-3" y3="7.089702284246e0" z3="4.989795274603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497031409787e0" y3="4.272845378491e0" z3="3.823010880624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254779214342e0" y3="4.975617089651e0" z3="4.337771695571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.239762561144e0" y3="6.373514684706e0" z3="4.759379984616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471788116557e0" y3="7.109077602454e0" z3="3.657724182157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937007465259e0" y3="4.288628386773e0" z3="2.232105292991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720161429161e0" y3="4.979774945757e0" z3="3.924003960167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727922648127e0" y3="6.402183310039e0" z3="3.231856091662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924802212379e0" y3="7.072971015567e0" z3="7.750654504787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387898565570e0" y3="4.242762659774e0" z3="2.545938845135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151609011319e0" y3="4.966882889992e0" z3="2.483394178809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164009750555e0" y3="6.387165681196e0" z3="1.688496910473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389441679457e0" y3="7.055089067835e0" z3="6.561070658949e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843034394590e0" y3="4.259519414552e0" z3="5.300588034366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612544888892e0" y3="4.961939714085e0" z3="4.240557891300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610141442732e0" y3="6.364946775245e0" z3="2.865572525610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850042223524e0" y3="7.052714477994e0" z3="2.369346065258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229545224987e1" y3="4.255486469045e0" z3="5.388544580334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107141809992e1" y3="4.973358578093e0" z3="6.099796359637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105672340511e1" y3="6.393153666807e0" z3="4.664341285373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230417694681e1" y3="7.117470637697e0" z3="3.851389285325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475718913634e1" y3="4.302709336365e0" z3="2.853723069219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354402822730e1" y3="4.983522777072e0" z3="4.747837442936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354040031364e1" y3="6.397399967901e0" z3="4.779602959176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476955695093e1" y3="7.097182728567e0" z3="3.485846539887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722195045725e1" y3="4.264285073447e0" z3="8.021453751507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598645989145e1" y3="4.985184326268e0" z3="2.074606959550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597495565598e1" y3="6.385413104343e0" z3="2.293681614869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718516046759e1" y3="7.121629587101e0" z3="-8.839177376901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967896503667e1" y3="4.269170212472e0" z3="1.362432284088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843626619170e1" y3="4.934875897728e0" z3="1.449032575162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848232892717e1" y3="6.378007120402e0" z3="-3.125808297339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968643998070e1" y3="7.102053663229e0" z3="3.361450612254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.104230740169e-2" y3="8.487114332825e0" z3="3.511564879188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229728873873e0" y3="9.218595584247e0" z3="3.339289734836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230298487028e0" y3="1.065385070489e1" z3="2.362694420152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.047065612110e-2" y3="1.137770484991e1" z3="7.429906330589e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.448018858118e0" y3="8.476086674416e0" z3="1.915600367959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197972917046e0" y3="9.168902063164e0" z3="-9.597100906677e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222175449939e0" y3="1.064673799724e1" z3="-1.818935391546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489743570179e0" y3="1.135944167730e1" z3="4.463552581772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.894990703961e0" y3="8.469817734627e0" z3="-3.493446640921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631490283879e0" y3="9.215673444086e0" z3="-2.231283758284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685586462829e0" y3="1.065703595106e1" z3="3.132912397494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913390982646e0" y3="1.133717087150e1" z3="1.815225928794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413294761919e0" y3="8.480871247162e0" z3="-2.432090099262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153727288211e0" y3="9.243296992018e0" z3="-3.718111671314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150817053506e0" y3="1.064685821838e1" z3="5.662314491565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360931538442e0" y3="1.131410388440e1" z3="2.367434462038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835247318235e0" y3="8.458922026827e0" z3="-1.685963948319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619930350137e0" y3="9.223022850176e0" z3="4.821886358470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611160364222e0" y3="1.059188473343e1" z3="1.672987257856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857201796808e0" y3="1.131080838627e1" z3="1.994728575826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232069482206e1" y3="8.452905909346e0" z3="3.423236115079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110938122195e1" y3="9.200016665694e0" z3="-2.868971522542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108055610406e1" y3="1.064351671891e1" z3="3.081217166259e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228200000733e1" y3="1.134704837122e1" z3="8.123502272174e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479173546580e1" y3="8.494169491857e0" z3="9.295327699958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355642334208e1" y3="9.130896768621e0" z3="-2.487367942668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353381977697e1" y3="1.069333450086e1" z3="-2.620210168304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477246430400e1" y3="1.137676473801e1" z3="1.966316713105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721096012626e1" y3="8.554584906219e0" z3="1.541243078313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598339555698e1" y3="9.233964217011e0" z3="7.246004209543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598655210417e1" y3="1.066257479022e1" z3="2.560056089514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722367642616e1" y3="1.133705858750e1" z3="1.135120057448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965931971423e1" y3="8.508954242386e0" z3="3.397456648153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842356756926e1" y3="9.228089861861e0" z3="2.618349436466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842706077531e1" y3="1.065303262865e1" z3="2.608787699824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967036020126e1" y3="1.136196938998e1" z3="2.643281399082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.522907928832e-3" y3="1.275740075474e1" z3="-7.959028236833e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206772627068e0" y3="1.349778815311e1" z3="1.284128214887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226553434044e0" y3="1.490427421498e1" z3="2.736861067659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.537951253415e-2" y3="1.563357299087e1" z3="-3.486217579500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492074594717e0" y3="1.275549450151e1" z3="1.052407188453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259591140646e0" y3="1.344417795312e1" z3="-2.635980586960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280579610696e0" y3="1.491753448758e1" z3="-3.574111955149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491751761951e0" y3="1.562633429827e1" z3="6.736332204131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909551215566e0" y3="1.275205964160e1" z3="3.426756989833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689382243740e0" y3="1.346712348759e1" z3="2.536264508373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682846582012e0" y3="1.490479244747e1" z3="2.484920521264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915050233919e0" y3="1.560318474019e1" z3="3.352111340612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372318929937e0" y3="1.273833736208e1" z3="3.855071478395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147678452154e0" y3="1.345747334314e1" z3="4.055773912727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151429902503e0" y3="1.487577941675e1" z3="3.589812179531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378173499648e0" y3="1.554884130136e1" z3="2.255773194601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848600759305e0" y3="1.272361613579e1" z3="2.820954104740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600527855060e0" y3="1.344297655800e1" z3="3.279239330385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582889753876e0" y3="1.484480082449e1" z3="2.047534888578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805626090168e0" y3="1.556972513330e1" z3="-1.773599496465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229183029905e1" y3="1.273972795340e1" z3="2.928777313187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106515418351e1" y3="1.341760793932e1" z3="2.551222699270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109033949812e1" y3="1.482657903377e1" z3="-1.069815649126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233338679601e1" y3="1.556327740776e1" z3="2.722474995057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472627053973e1" y3="1.277435756537e1" z3="1.944855096497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352402487206e1" y3="1.346649797406e1" z3="2.903566799469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352011326126e1" y3="1.490139027779e1" z3="2.296153303257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476885874273e1" y3="1.563085002639e1" z3="2.982064052477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724696455488e1" y3="1.277743210287e1" z3="-8.983244175728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595735580961e1" y3="1.352612874372e1" z3="-2.833142259986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599506189563e1" y3="1.494294098818e1" z3="3.081428942272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721837191430e1" y3="1.562158981836e1" z3="3.572119101406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968016323188e1" y3="1.278697847802e1" z3="2.426874980798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847429514202e1" y3="1.350472128882e1" z3="2.036761316458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846078765724e1" y3="1.490265096499e1" z3="2.794892610917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968925292517e1" y3="1.561143742344e1" z3="2.184719907166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.039850052425e-3" y3="1.709898594268e1" z3="-1.428525882925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229913326286e0" y3="1.776483552967e1" z3="2.543633594617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.213956278290e0" y3="1.917513101951e1" z3="3.013191308401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.429868081271e-2" y3="1.987023852364e1" z3="2.207132762733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476623354349e0" y3="1.702883003177e1" z3="2.019767527005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268858201198e0" y3="1.776987293137e1" z3="1.269797382450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267099992291e0" y3="1.915101074699e1" z3="2.268431278923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.507541766256e0" y3="1.986346648686e1" z3="2.411282851801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905774199178e0" y3="1.700492648610e1" z3="2.986943808403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.707148321802e0" y3="1.773043530240e1" z3="3.312069465923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722854214326e0" y3="1.915829042873e1" z3="2.834961730749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951283509857e0" y3="1.987764386722e1" z3="1.924102677955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399330489738e0" y3="1.697617362187e1" z3="-1.139566461185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123934280439e0" y3="1.773107826309e1" z3="-2.794158308004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.167174510508e0" y3="1.917560369508e1" z3="1.565181822119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387139034433e0" y3="1.985333755859e1" z3="1.002096141646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848207034526e0" y3="1.702921196911e1" z3="-1.538582843618e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641837851012e0" y3="1.773184773311e1" z3="5.702670297061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.631077767929e0" y3="1.913080874828e1" z3="9.513297064652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861738044217e0" y3="1.983229634532e1" z3="1.298846504556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230395433811e1" y3="1.698266691192e1" z3="-2.982128079397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106086405677e1" y3="1.771644244082e1" z3="-5.314152938901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108239003151e1" y3="1.911962555871e1" z3="7.293510293093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231177201274e1" y3="1.984732255471e1" z3="9.757309678252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479096498529e1" y3="1.702726597956e1" z3="2.206024411783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358889702242e1" y3="1.773875070288e1" z3="-1.939780144183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354319127504e1" y3="1.917658454632e1" z3="3.513169510970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475321490979e1" y3="1.987496914350e1" z3="4.250330701113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722440829031e1" y3="1.703926613399e1" z3="4.142460967800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599629936534e1" y3="1.774400354698e1" z3="3.172778190856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600162481610e1" y3="1.916161923449e1" z3="1.339513725158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721322523479e1" y3="1.983933386455e1" z3="8.803334342791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968532943508e1" y3="1.704821618564e1" z3="3.066505408075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845231372753e1" y3="1.775413352526e1" z3="3.963110293842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844391651397e1" y3="1.916441265526e1" z3="2.821988772610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967390338433e1" y3="1.988226983594e1" z3="2.318998888651e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.151510260238e-1" y3="1.651317547415e1" z3="-1.493070134603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676079222733e0" y3="1.730772568359e1" z3="-1.329319942633e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304814776118e1" y3="1.734600468249e1" z3="-1.492254683109e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391005852510e0" y3="1.411178210152e1" z3="-1.564856557635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042289418089e1" y3="1.509392094714e1" z3="-1.404341186713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658307805027e1" y3="1.321702187130e1" z3="-1.311857800286e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.167988479172e0" y3="9.801736299896e0" z3="-1.359705151882e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.888280611701e0" y3="8.892016224769e0" z3="-1.569000992732e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353071597400e1" y3="9.909117527772e0" z3="-1.464533179025e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114559276776e0" y3="8.769204594234e0" z3="-1.537392656162e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042865751593e1" y3="8.742129421889e0" z3="-1.487293508030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788844962076e1" y3="6.758222036818e0" z3="-1.309186205935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.780052054321e0" y3="2.600501729275e0" z3="-1.542076065745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490720856682e0" y3="2.634794645657e0" z3="-1.490264728391e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.397423792764e1" y3="2.645089175031e0" z3="-1.340052880111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303770260981e0" y3="1.481080741125e0" z3="-1.419328432806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768674675831e0" y3="1.515493604265e0" z3="-1.405374299375e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659991054789e1" y3="2.711436412332e-1" z3="-1.575216233458e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0163,-.0178,.0411;-1.1866,.6893,-.0659;-1.1538,2.1317,-.3234;.035,2.8841,.0621;2.5211,-.0056,.0799;1.2748,.6819,-.2111;1.284,2.19,-.134;2.5185,2.8664,.1976;4.9568,.0191,.0432;3.7149,.7203,.019;3.6919,2.1428,.049;4.9078,2.8915,-.1709;7.3798,-.0126,-.0391;6.1849,.693,-.1129;6.2097,2.1459,-.3414;7.4051,2.8793,.0312;9.8813,-.0167,.113;8.6504,.6868,-.221;8.6626,2.1911,-.0968;9.8652,2.8582,.3587;12.299,-.0094,.1965;11.0644,.7046,.2127;11.0636,2.1426,.3459;12.2753,2.8622,.3904;14.7186,.0137,-.04;13.5145,.6927,.0873;13.4742,2.1527,-.0558;14.7488,2.8999,-.1002;17.2476,-.0282,-.3067;15.943,.7384,-.3749;15.9976,2.1639,-.1026;17.196,2.8323,-.037;19.6967,.0203,.0347;18.4693,.7363,-.0968;18.4283,2.1115,-.1136;19.6598,2.8706,-.2696;.0157,4.24,.3118;-1.2334,4.9529,.3349;-1.2306,6.3791,.4827;-.004,7.0897,.499;2.497,4.2728,.3823;1.2548,4.9756,.4338;1.2398,6.3735,.4759;2.4718,7.1091,.3658;4.937,4.2886,.2232;3.7202,4.9798,.3924;3.7279,6.4022,.3232;4.9248,7.073,.0775;7.3879,4.2428,.2546;6.1516,4.9669,.2483;6.164,6.3872,.1688;7.3894,7.0551,.0656;9.843,4.2595,.5301;8.6125,4.9619,.4241;8.6101,6.3649,.2866;9.85,7.0527,.2369;12.2955,4.2555,.5389;11.0714,4.9734,.61;11.0567,6.3932,.4664;12.3042,7.1175,.3851;14.7572,4.3027,.2854;13.544,4.9835,.4748;13.5404,6.3974,.478;14.7696,7.0972,.3486;17.222,4.2643,.0802;15.9865,4.9852,.2075;15.975,6.3854,.2294;17.1852,7.1216,-.0884;19.679,4.2692,.1362;18.4363,4.9349,.1449;18.4823,6.378,-.0313;19.6864,7.1021,.3361;-.031,8.4871,.3512;-1.2297,9.2186,.3339;-1.2303,10.6539,.2363;-.0205,11.3777,.0743;2.448,8.4761,.1916;1.198,9.1689,-.0096;1.2222,10.6467,-.1819;2.4897,11.3594,.0446;4.895,8.4698,-.3493;3.6315,9.2157,-.2231;3.6856,10.657,.0313;4.9134,11.3372,.1815;7.4133,8.4809,-.2432;6.1537,9.2433,-.3718;6.1508,10.6469,.0566;7.3609,11.3141,.2367;9.8352,8.4589,-.1686;8.6199,9.223,.0482;8.6112,10.5919,.1673;9.8572,11.3108,.1995;12.3207,8.4529,.0342;11.1094,9.2,-.2869;11.0806,10.6435,.0003;12.282,11.347,.0812;14.7917,8.4942,.093;13.5564,9.1309,-.2487;13.5338,10.6933,-.262;14.7725,11.3768,.0197;17.211,8.5546,.1541;15.9834,9.234,.0725;15.9866,10.6626,.0256;17.2237,11.3371,.1135;19.6593,8.509,.3397;18.4236,9.2281,.2618;18.4271,10.653,.2609;19.6704,11.362,.2643;-.0065,12.7574,-.0008;-1.2068,13.4978,.1284;-1.2266,14.9043,.0274;-.0154,15.6336,-.3486;2.4921,12.7555,.1052;1.2596,13.4442,-.2636;1.2806,14.9175,-.3574;2.4918,15.6263,.0674;4.9096,12.7521,.3427;3.6894,13.4671,.2536;3.6828,14.9048,.2485;4.9151,15.6032,.3352;7.3723,12.7383,.3855;6.1477,13.4575,.4056;6.1514,14.8758,.359;7.3782,15.5488,.2256;9.8486,12.7236,.2821;8.6005,13.443,.3279;8.5829,14.8448,.2048;9.8056,15.5697,-.1774;12.2918,12.7397,.2929;11.0652,13.4176,.2551;11.0903,14.8266,-.107;12.3334,15.5633,.0272;14.7263,12.7744,.1945;13.524,13.4665,.2904;13.5201,14.9014,.2296;14.7689,15.6309,.2982;17.247,12.7774,-.0898;15.9574,13.5261,-.0283;15.9951,14.9429,.3081;17.2184,15.6216,.3572;19.6802,12.787,.2427;18.4743,13.5047,.2037;18.4608,14.9027,.2795;19.6893,15.6114,.2185;.003,17.099,-.1429;-1.2299,17.7648,.2544;-1.214,19.1751,.3013;.0243,19.8702,.2207;2.4766,17.0288,.202;1.2689,17.7699,.127;1.2671,19.151,.2268;2.5075,19.8635,.2411;4.9058,17.0049,.2987;3.7071,17.7304,.3312;3.7229,19.1583,.2835;4.9513,19.8776,.1924;7.3993,16.9762,-.114;6.1239,17.7311,-.0279;6.1672,19.1756,.1565;7.3871,19.8533,.1002;9.8482,17.0292,-.0015;8.6418,17.7318,.057;8.6311,19.1308,.0951;9.8617,19.8323,.1299;12.304,16.9827,-.2982;11.0609,17.7164,-.0531;11.0824,19.1196,.0729;12.3118,19.8473,.0976;14.791,17.0273,.2206;13.5889,17.7388,-.194;13.5432,19.1766,.0351;14.7532,19.875,.0425;17.2244,17.0393,.4142;15.9963,17.744,.3173;16.0016,19.1616,.134;17.2132,19.8393,.088;19.6853,17.0482,.3067;18.4523,17.7541,.3963;18.4439,19.1644,.2822;19.6739,19.8823,.2319;-.1152,16.5132,-1.4931;6.6761,17.3077,-1.3293;13.0481,17.346,-1.4923;1.391,14.1118,-1.5649;10.4229,15.0939,-1.4043;16.5831,13.217,-1.3119;1.168,9.8017,-1.3597;6.8883,8.892,-1.569;13.5307,9.9091,-1.4645;4.1146,8.7692,-1.5374;10.4287,8.7421,-1.4873;17.8884,6.7582,-1.3092;-1.7801,2.6005,-1.5421;5.4907,2.6348,-1.4903;13.9742,2.6451,-1.3401;1.3038,1.4811,-1.4193;8.7687,1.5155,-1.4054;16.5999,.2711,-1.5752;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35902.7168619</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.1137546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4565810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39176.8811419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35507.8560589</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4299358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.9139587</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.5164295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9538006</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.8734044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.5288205</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9076120</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.3505194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.3425984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9223955</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.8517714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35858.0574600</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9595782</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.4989812</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.7356158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0034370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.2451945</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.4429218</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0266837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1009478</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2194804</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0331741</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8509135</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9091521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298279</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5748610</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6001285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5554650</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5719177</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5615373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5726373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5535463</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5621707</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307063</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5556235</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5596669</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307539</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5626081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5653671</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5642981</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5653892</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305570</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.563033</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.396108300224e-3 1.001716001054e-2 -1.988113113802e-2 -3.894300132614e-2 -3.142221584488e-2 -2.506541600073e-3 2.744377407366e-2 5.327758522044e-2 4.082168777936e-3 7.002259272489e-3 5.705873323240e-3 -2.377693076566e-2 -4.703749633748e-2 -3.384743666718e-2 -9.107477293128e-3 2.185705435376e-2 -5.511323880901e-3 -1.812534208745e-2 -6.894530603866e-2 -6.382420745004e-3 2.598376114893e-2 4.823218195036e-3 -1.308013260395e-2 -4.125154087577e-2 -1.805919474282e-2 -4.999214498719e-2 3.268852045608e-2 -1.118881568079e-2 5.020381721317e-2 -3.098645239578e-3 -1.613718754006e-2 -2.670938933524e-2 -6.951387404792e-2 2.527280616492e-3 2.035142829723e-3 -3.903671214535e-2 5.236041770961e-2 2.127779824091e-2 1.710367778591e-3 -5.878444702708e-3 -1.110383164582e-2 6.344811897395e-3 8.929014108352e-4 -1.831320979341e-2 -1.532826787478e-3 -4.727762552002e-3 3.190842387526e-3 2.740171793032e-2 -3.039012807459e-2 -7.513020304629e-3 
-2.115086457291e-2 -1.397225599361e-2 -2.335524314757e-4 -4.056273087014e-2 -4.915140660879e-2 -4.375661143895e-3 -4.842933476631e-4 -2.181675950111e-2 1.482227051090e-2 2.353000454845e-2 8.873055018023e-2 -2.951704015015e-2 2.831985200892e-2 4.444804430022e-2 -5.048736838111e-2 -3.488172671222e-3 7.631052093784e-2 -2.052109099759e-2 1.050956009499e-2 -8.167224849703e-3 4.851031933106e-3 -1.034973450918e-2 -2.400403777468e-2 -1.088246944802e-2 2.484775339848e-3 -3.719962732499e-2 3.198096832061e-2 5.830095908873e-2 1.129404361910e-3 -4.173589788741e-2 -1.354495132262e-2 -8.212881526807e-3 3.272430770078e-2 -3.323812132007e-2 -9.780956457408e-2 9.843565201804e-2 -6.476061439992e-2 1.707767923385e-2 3.625859082457e-3 1.608259672320e-2 -3.696617634736e-2 4.205160271549e-3 -2.379690717951e-2 3.457029212745e-2 -2.973657914354e-2 3.160862233644e-2 2.839580032868e-2 -3.985569929794e-2 9.986954377907e-3 4.575844741660e-2 -3.466977522484e-2 -3.507322626966e-2 -3.150287986511e-2 3.910289721422e-2 -1.586348620478e-2 
9.363877108457e-4 1.966191462129e-2 6.831605844304e-3 -1.515693180425e-2 5.336624998927e-2 5.569694271447e-3 -7.444022156802e-3 -3.269654022510e-2 -2.200424018196e-2 -6.225164988050e-2 3.945317531305e-2 -4.294226155582e-2 4.720148354741e-2 2.108179619141e-2 3.951257876252e-2 8.172233204612e-4 2.590000169020e-2 -1.468946340682e-2 -6.872860509719e-3 -1.305933859669e-2 3.877597413507e-2 1.230105198590e-2 5.017535484604e-3 8.015353873603e-2 2.779739439653e-2 5.490814117928e-3 5.393763808193e-2 2.460579214678e-2 1.895352502939e-2 1.474515315062e-2 -1.355981328118e-2 6.195137138128e-2 -2.339799174100e-2 3.139526794074e-2 2.108817920361e-3 -6.322788048226e-3 -4.345789391272e-2 -2.635185858175e-2 1.536281937546e-2 5.826976789536e-3 2.682012669639e-2 -1.224118061928e-2 -1.253835834911e-2 -4.435287710993e-2 2.244396913028e-2 2.170014253192e-2 3.284199647062e-2 -1.663531511627e-2 -2.333747059576e-2 -5.947897840529e-2 3.860246048030e-2 3.061091235418e-2 3.488003407190e-2 -1.023095670071e-2 5.798746503837e-2 
-1.248138225372e-1 -3.144733174547e-2 -5.535221646770e-2 5.047373881696e-2 -1.831134481962e-3 5.837033810507e-2 -1.990311344800e-2 7.665292573481e-2 -1.033619880079e-2 7.288463670758e-2 -5.645896309238e-2 1.755266865742e-2 -1.845880959246e-2 -1.153763371559e-2 -7.121777525866e-2 -2.607427286365e-2 7.762597158799e-3 -1.737668516820e-2 -1.739119581439e-2 2.243074010481e-2 -7.353226408962e-3 2.843999171884e-2 -2.128192042758e-2 1.501984549671e-2 1.393087599045e-2 -1.611948067148e-2 2.068635654075e-2 -2.009235754687e-2 1.039829650410e-2 6.715752657503e-3 -5.377676832170e-2 -5.193078397727e-3 -9.337494206070e-2 3.312120657312e-2 1.151358921102e-2 1.031220441824e-2 1.284429770221e-2 1.267966783223e-2 7.937324791394e-3 1.820487330465e-2 1.509028380201e-2 -1.614569251881e-2 4.819394257502e-2 2.292608055840e-2 -4.188332132495e-2 -9.031455096682e-3 7.664540275034e-3 6.636659669504e-2 1.460415988409e-2 1.960362238536e-2 2.865694603204e-2 -1.273819562969e-2 8.652509618603e-3 -3.236244290106e-2 4.007448815012e-2 
-5.381520433511e-2 -5.203826435925e-2 3.745874988522e-2 1.697907015389e-2 6.359205178144e-3 -7.159371823553e-3 2.544025296346e-2 -1.788913158460e-3 -4.473068383152e-2 2.971420679676e-2 -2.286462048657e-2 -4.393248634803e-3 -2.714295575159e-2 3.721518683974e-2 -4.326158101085e-2 -2.200982610340e-2 3.328615097603e-2 4.317052978196e-2 -1.466753247099e-2 -1.620179467532e-2 -2.182818772958e-2 -2.531149450906e-2 -3.669932674735e-2 5.425879057340e-2 -2.438215964585e-2 3.032624860177e-2 -7.473152787991e-2 -2.395614648357e-2 -3.068533430916e-5 -2.811859427132e-2 -4.385677791451e-2 5.126052339041e-2 -9.659887657041e-4 -1.736947470670e-2 -1.813153373039e-2 8.157054150387e-2 8.721408542593e-4 -3.906393368294e-3 -3.321189835130e-2 -3.411806601235e-3 1.554469238123e-2 1.947791831517e-2 -2.422525255716e-2 1.330583797435e-2 5.430892399235e-2 -2.011641764251e-2 -2.193470952670e-2 4.434703613492e-2 -5.800922754524e-2 8.793474328067e-3 -6.134955365619e-2 1.970813479455e-2 1.378701808912e-2 2.044066210139e-2 -8.717183220066e-3 
4.061019396908e-2 3.194406451215e-2 -1.001999094733e-2 -3.851494446913e-2 3.561458163691e-2 -2.232806595700e-2 2.808617036371e-2 3.225431966408e-2 2.857572763786e-2 7.568685470450e-3 2.046089935934e-2 -1.954132122157e-2 -8.319311598447e-3 2.068707956170e-2 1.252467683641e-2 4.722821006297e-4 -3.340286105284e-2 -7.371297419071e-3 3.200769131824e-2 1.976202004477e-3 -3.282500149195e-3 -4.737666521641e-2 -1.093307915641e-2 -4.658889487460e-3 4.417982278011e-2 -2.755974888194e-2 -4.446380257862e-4 4.156693674856e-3 5.546412931361e-2 2.076037778815e-3 8.543824981549e-2 -2.624131081245e-2 1.957258351518e-2 1.212188383089e-3 3.019207830392e-2 4.662774474851e-2 -2.666709620957e-2 2.300403046853e-2 -1.077909786211e-2 -9.882955130336e-2 2.239629749549e-2 -3.007568360258e-2 2.021551079948e-2 3.360458461506e-4 -2.274929508730e-3 2.009745410880e-2 -4.843993285054e-2 3.269517801835e-2 6.641909985841e-2 -3.830796893830e-2 4.049560889877e-2 1.609958733795e-3 3.685972688205e-2 1.981264692404e-2 -1.773918816594e-2 
-4.453806518354e-2 1.981605563259e-3 -1.363717072458e-2 4.542976717916e-2 -2.005447061463e-2 1.830328196923e-2 -7.175091705248e-2 9.478307697018e-3 9.965931123973e-3 -5.209870919741e-2 1.080848330916e-2 2.833038078223e-2 -3.759907645861e-2 1.367068948434e-2 9.005760277231e-3 2.051715687034e-2 -1.240726337365e-2 3.211203507982e-2 2.017816280973e-3 -7.073606309322e-2 -3.067960924873e-2 -1.557650123471e-2 1.429049520189e-2 1.224058305083e-1 -3.868162541127e-2 -1.269730155103e-2 -3.925118972432e-2 4.559671192479e-3 -2.824884624069e-2 3.072231114182e-2 -2.950727641508e-2 -6.515903261445e-3 -5.483363813046e-2 1.378073985476e-2 -6.173864349154e-3 6.847577511112e-3 2.558468491174e-2 -3.358359707256e-2 -2.884690933455e-2 -6.906798148208e-2 1.201360893142e-2 6.760562283747e-2 -3.109096551811e-2 3.595292688499e-2 5.150568121300e-2 -2.901816655615e-4 1.674915140172e-2 -4.363966525128e-2 -2.792582437171e-2 -4.672952179467e-2 -2.139834708080e-2 4.346476642461e-3 -3.510454796359e-2 -5.261011514575e-3 9.610974259937e-3 
1.178572531893e-2 -1.254816739285e-2 -2.789762674423e-2 -6.303150861543e-3 8.925167182656e-3 6.756455671898e-3 -2.372212616073e-2 -6.605990506707e-2 -2.386303984644e-2 2.895932315262e-3 4.950090138754e-2 4.123511052885e-2 8.398486360538e-3 -5.000679909470e-3 -2.861725574599e-2 5.267659268656e-2 1.192580960351e-2 6.041604276834e-2 -2.264645946448e-2 8.789324133547e-2 -2.346673361248e-2 -1.606625509247e-2 -2.099987664908e-2 1.349605571471e-2 2.126983733608e-3 4.723562251483e-2 2.123864736833e-2 -8.667411119718e-3 3.013281681687e-2 1.342138888200e-2 -3.945058286442e-3 4.485025332287e-2 -5.014277212119e-2 4.933046876065e-2 -8.462567546628e-2 -3.514388146799e-2 -2.132760045504e-2 4.461719641737e-3 6.481624890598e-2 9.275125009873e-3 -5.804042295802e-3 -5.068366482703e-2 -2.771000019202e-2 -1.140721616745e-3 6.046505037870e-2 6.392639725840e-3 -9.305764729191e-3 -7.058236476525e-2 2.188283006118e-3 -2.751819292809e-2 6.883792043492e-2 3.189264709324e-2 -1.790491343248e-2 -5.206652823833e-3 -4.891070468620e-3 
-1.380305870834e-2 2.545134228450e-2 1.462392568289e-2 -2.362947682349e-2 2.067554457506e-2 -8.026926342460e-3 -3.263955581176e-2 5.120951516638e-3 -3.513875067228e-2 -5.899861787372e-3 -1.153068566050e-2 1.618555959399e-2 5.712315037078e-2 -1.741957004501e-2 2.202379607072e-2 -1.137773210590e-2 2.050598161357e-2 3.201172850475e-2 3.480423859371e-2 3.735502656912e-2 3.647226625849e-2 -3.362168484948e-3 2.150422105507e-2 -2.362287277235e-2 -6.455247498082e-3 3.245361075605e-2 -9.061718702436e-3 -9.919893819938e-3 -3.976863564765e-2 2.503738070335e-2 -6.235967012409e-2 -2.317136266843e-3 2.316742763822e-2 -1.517607522274e-2 2.301023866184e-2 2.849232733228e-2 1.418191590313e-2 -4.461165777843e-2 -4.287644743040e-2 7.401219281601e-3 -2.333542343004e-3 -2.250685250396e-2 -6.680436970495e-2 2.134520699448e-2 -2.769680559451e-2 4.215240777162e-2 4.231136594503e-3 -2.042316182308e-2 1.912728246136e-2 1.065348826370e-2 2.256566526654e-2 4.429422950129e-2 -5.522902395940e-2 1.567884611804e-3 -1.294038607619e-2 
2.650078584966e-2 -2.139327447113e-2 -1.914416216096e-2 9.790758865072e-3 5.627280471849e-2 -2.936690454703e-2 2.044907062855e-2 -5.046732988888e-3 -3.548882829065e-2 -4.933212239934e-2 1.346351061337e-2 1.164201692632e-2 4.277705262343e-2 2.521254124934e-2 -5.476780929212e-2 2.523421397971e-2 -2.689146656653e-2 -2.068854848115e-2 2.688263608050e-2 8.486033482223e-2 -1.664559858594e-2 3.930366216744e-2 -7.318367590185e-3 3.479762251291e-2 2.058247223280e-2 -2.212561846798e-2 -3.516563678880e-2 3.440886170433e-2 -1.422052421430e-2 9.989441090159e-2 1.803903967010e-2 -1.072118374659e-2 1.907250915357e-3 -7.012073283785e-2 -1.401398680422e-2 4.121015914139e-2 -6.489245968075e-2 -9.114821642823e-3 3.020573872456e-3 -5.494961080558e-3 2.300782620473e-2 1.944664879446e-2 -3.764752689491e-2 2.193024385451e-2 7.023179451187e-2 -2.673698278850e-2 2.785542944732e-2 1.032572887472e-2 6.218205322106e-2 6.320749329716e-3 -3.463941873577e-2 -1.520708972311e-2 2.901954035490e-2 -1.012591728931e-2 2.406534951286e-2 
5.845419692508e-4 -2.110114301827e-2 2.084051011824e-4 -7.438641107966e-2 3.819288113832e-3 3.263111856732e-2 6.171130138274e-2 -1.733633294479e-2 -1.708015162919e-2 5.685855614315e-2 3.319693016612e-2 4.092744170464e-2 2.951383130786e-2 6.205845746921e-3 5.376946790318e-4 4.231189060017e-4 2.478657355567e-2 3.279007225581e-2 2.869090059547e-2 -3.731209643275e-2 -2.519482004996e-2 -1.188580743353e-2 -2.805705849733e-2 -9.834345651719e-3 4.771113401875e-2 2.060694597608e-2 1.430443511701e-2 -3.290610457431e-2 -5.157802190248e-2 -1.655428987547e-2 8.114543302957e-3 -1.135720812612e-3 1.275232808639e-2 -4.243311493638e-3 -5.504291479516e-3 -2.382878966940e-2 -7.661039213488e-3 -1.700674110401e-2 -6.224170111746e-2 -1.590436282661e-2 -3.331053569903e-2 -1.794475795589e-2 -2.570491133782e-3 -4.269711947237e-2 -5.858532803988e-3 1.006819123843e-1 9.680379758269e-4 -4.122077259950e-2 7.242840387427e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.210740804618e-4 6.030616705746e-2 1.114374529986e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.248138225372e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.374720893165e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.248138225372e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017622746307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946451917436e-1 5.089222807357e-1 4.632686487379e-1 7.553354425896e-1 4.555259357195e-1 5.031037134116e-1 1.845798876574e-1 4.882669058904e-1 4.921570954970e-2 3.247640802233e-2 5.616694163880e-3 3.099344554434e-2 4.567248254133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021006725972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002979017909e-1 5.051160538570e-1 4.676839028991e-1 7.613669688291e-1 4.556255824724e-1 4.747535569922e-1 1.837590468927e-1 5.099678073205e-1 4.630273728829e-2 2.658470839627e-2 5.509467367054e-3 3.519874241032e-2 4.884024945639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988174607584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879660085747e-1 5.867988950792e-1 3.911084296686e-1 5.792806831562e-1 3.994626288061e-1 5.389784041557e-1 3.049778053263e-1 5.107418359535e-1 4.965855651913e-2 6.422298688249e-2 6.241081424473e-2 5.688500157671e-2 5.568255764063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034424143609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150927701473e-1 4.990793936240e-1 4.681521173133e-1 7.574229952329e-1 4.909225273741e-1 4.967420376342e-1 1.909416838627e-1 4.567733018528e-1 4.825897903759e-2 2.905731480139e-2 1.157533159190e-2 2.549345425327e-2 4.491223688398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013056471851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942606631279e-1 5.097699116871e-1 4.517026271277e-1 7.596995545547e-1 4.580270751683e-1 5.063737759548e-1 1.847521939314e-1 4.876134693436e-1 4.782726836432e-2 3.161335461034e-2 5.650281364545e-3 2.909405616912e-2 4.667224044725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993956051186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983670174490e-1 5.823532363049e-1 3.969595553850e-1 5.942771613123e-1 3.961048290288e-1 4.941051361118e-1 2.916845959843e-1 5.557875311264e-1 5.675901402950e-2 5.704318262490e-2 5.906882814479e-2 6.184929711747e-2 4.959666656643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982355981780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960951360453e-1 5.848805291666e-1 3.985605502975e-1 5.780694960574e-1 3.870349205005e-1 5.027234922386e-1 2.888260181359e-1 5.638596442195e-1 5.286167907396e-2 4.948674621872e-2 6.573283084162e-2 6.453374481537e-2 4.969119416876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019138649430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887280027869e-1 5.116069261633e-1 4.588492545787e-1 7.626230543507e-1 4.623350550258e-1 4.969631649994e-1 1.894729708981e-1 4.844991074244e-1 4.775495796630e-2 3.212824872521e-2 6.710019474042e-3 3.046029330801e-2 4.700759372881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989008405349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784008792839e-1 5.186430872087e-1 4.538702060964e-1 7.509663054371e-1 4.324348166520e-1 4.993039531375e-1 1.806723049280e-1 5.119286274120e-1 4.725367784920e-2 3.115922523501e-2 3.472319181805e-3 3.409275984159e-2 4.681024308604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997855017755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748729721492e-1 5.209250755790e-1 4.428651570638e-1 7.505459594493e-1 4.507706134349e-1 5.048459305769e-1 1.810729143973e-1 5.038957590089e-1 4.664140757648e-2 3.511212115555e-2 3.306699569591e-3 3.439489909884e-2 4.860550869524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008364122086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932230364696e-1 5.111707222572e-1 4.293069125681e-1 7.449860400937e-1 4.731727574809e-1 5.162638946715e-1 1.899704983548e-1 4.844236384443e-1 4.639573316684e-2 3.489484823040e-2 6.927881876168e-3 2.843286101365e-2 4.919529745932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973197879874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925624562150e-1 5.850525337783e-1 4.015722810525e-1 5.654413543110e-1 3.881571735766e-1 5.440041227652e-1 2.972137123317e-1 5.218909945106e-1 4.895722669392e-2 5.765281039204e-2 6.972426569035e-2 5.065256217104e-2 5.031638638584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019515013696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975343449582e-1 5.066282128739e-1 4.611980320835e-1 7.690604691865e-1 4.527803298245e-1 4.995623325614e-1 1.792665167477e-1 4.916270054512e-1 4.834608799367e-2 3.198564102193e-2 4.167119705283e-3 3.045067916137e-2 4.690824212675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018727217573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990228227595e-1 5.061763628731e-1 4.652540202507e-1 7.571782492670e-1 4.605573107328e-1 4.758429958959e-1 1.843726206859e-1 5.083418170399e-1 4.524388856891e-2 2.723575309787e-2 5.106903110846e-3 3.559771669539e-2 4.879675659515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996437182734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900412496052e-1 5.840723757082e-1 3.940543258384e-1 5.989185573051e-1 4.026133457310e-1 5.342062988468e-1 3.018879570080e-1 5.011817087830e-1 5.136657403535e-2 6.255933434973e-2 5.726186564553e-2 6.026091317262e-2 5.801267670509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033745608815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148978138607e-1 4.983467000557e-1 4.650031918495e-1 7.598854121646e-1 4.762798445127e-1 4.976889189204e-1 1.939633792497e-1 4.673188955717e-1 4.807557679635e-2 2.974024063826e-2 1.037465558361e-2 2.598708868716e-2 4.618389092492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013410192331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946971827413e-1 5.102019042238e-1 4.529797693449e-1 7.563624406645e-1 4.682839893459e-1 5.057435198628e-1 1.835692856871e-1 4.803154421254e-1 4.733563704776e-2 3.298932582591e-2 5.671051479203e-3 2.850685100158e-2 4.675379298115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990498811315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960038164935e-1 5.835518101915e-1 3.890281062084e-1 5.991412188824e-1 3.965578208401e-1 4.981991972437e-1 2.910223684005e-1 5.532473315976e-1 5.791589922828e-2 5.830192428783e-2 5.683081571835e-2 6.056494455271e-2 5.013355766994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978101517019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942056880237e-1 5.849578339741e-1 4.070515125831e-1 5.631469903159e-1 3.934584982215e-1 4.993639455537e-1 2.977407523667e-1 5.579276042502e-1 5.133533662320e-2 4.728128134362e-2 6.880701462767e-2 6.433478488096e-2 4.849027425485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013215978344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902512279109e-1 5.111808690691e-1 4.607537580713e-1 7.466851370567e-1 4.666327404095e-1 4.981036499839e-1 1.983743191163e-1 4.793526943937e-1 4.767857719367e-2 3.071623126996e-2 8.397963531551e-3 2.922522595403e-2 4.586358438295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997682935176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793398797208e-1 5.180581273699e-1 4.479376506475e-1 7.611618583794e-1 4.444543197234e-1 5.056906381090e-1 1.738066533894e-1 5.033705878440e-1 4.788899397925e-2 3.225843829875e-2 2.022688021017e-3 3.477729197759e-2 4.691580771624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000065774588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822092294670e-1 5.165170211305e-1 4.445843974456e-1 7.543660507286e-1 4.512778828865e-1 4.997233609784e-1 1.798582404143e-1 5.056458694242e-1 4.563544581105e-2 3.341789589328e-2 3.214745454956e-3 3.482807997346e-2 4.878755498035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994281457874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779940391939e-1 5.195279068634e-1 4.389231363443e-1 7.477972876103e-1 4.480260977334e-1 5.044274375390e-1 1.815611875625e-1 5.085688471179e-1 4.545921336905e-2 3.304433826175e-2 3.163198863976e-3 3.562608688532e-2 5.016268052921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016425822800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946063086761e-1 5.097750856084e-1 4.545603472514e-1 7.551320141510e-1 4.876151301019e-1 5.008858972892e-1 1.877675742414e-1 4.661643353617e-1 4.668816822637e-2 3.176962872284e-2 8.107141250630e-3 2.707112849453e-2 4.628306342491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011162105721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965843935341e-1 5.085161741636e-1 4.503977805068e-1 7.432194579934e-1 4.689628111817e-1 5.026407075213e-1 1.911994659798e-1 4.870776446306e-1 4.688797807623e-2 3.389287044850e-2 6.575198660901e-3 2.792786026587e-2 4.727976275790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022917101705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991983409100e-1 5.052812868664e-1 4.634040257559e-1 7.741227651493e-1 4.532331814404e-1 4.792493062180e-1 1.769325598063e-1 5.093601771816e-1 4.654873510596e-2 2.667795866918e-2 4.447951823146e-3 3.524348281265e-2 4.921732996585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984977494150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923938190932e-1 5.880681360867e-1 3.841938468492e-1 5.671196336445e-1 4.196520229359e-1 5.435378385249e-1 2.971581602259e-1 5.106623277236e-1 4.743712491202e-2 6.404459106365e-2 6.588893623767e-2 5.115801145322e-2 5.366304539926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972572457427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881005413194e-1 5.908171625497e-1 3.993069056950e-1 5.898466180332e-1 3.663019082235e-1 5.440679785903e-1 2.830372325100e-1 5.317878454355e-1 5.215683468761e-2 5.398653152977e-2 5.639349052268e-2 6.463283016310e-2 5.213657816738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980751651756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972757740817e-1 5.816905965069e-1 3.979686242516e-1 5.820200960740e-1 4.001723618801e-1 5.394082198613e-1 2.952107980381e-1 5.095585160506e-1 4.975655795353e-2 5.775581631407e-2 6.518198284423e-2 5.331674455631e-2 5.143556334329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992582013958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928195891200e-1 5.823343858376e-1 3.988740177286e-1 5.900992286799e-1 3.997966907637e-1 5.332811885962e-1 3.008967049743e-1 5.083621308294e-1 5.085780772751e-2 6.395204443105e-2 6.007305945222e-2 5.623027324366e-2 5.500489257432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034220036075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150209659317e-1 4.976982763630e-1 4.649285820279e-1 7.786294483530e-1 4.634544399356e-1 4.767030348584e-1 1.752125360174e-1 5.022637416349e-1 4.704779532360e-2 2.675591878447e-2 6.270048671578e-3 3.180629160754e-2 4.842895656602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000674958046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756835121689e-1 5.179570311873e-1 4.454905834484e-1 7.534409192863e-1 4.462993294225e-1 4.995825123700e-1 1.833340545694e-1 5.095602194066e-1 4.648648777587e-2 3.427974806038e-2 2.362152476837e-3 3.782188912304e-2 4.837651875103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994420749487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790729677517e-1 5.174230435640e-1 4.545989175591e-1 7.497933459317e-1 4.360441031830e-1 4.968474397284e-1 1.828624229550e-1 5.114368636450e-1 4.717604427180e-2 3.271786799749e-2 3.660734728705e-3 3.581419262704e-2 4.697280554385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012980335911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912076657568e-1 5.109593352623e-1 4.396321743372e-1 7.552472692545e-1 4.699188557680e-1 5.174214959508e-1 1.855987495074e-1 4.791055728861e-1 4.975037064828e-2 3.518236885221e-2 5.363771873512e-3 2.773100790352e-2 4.586169791081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009849180867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954622148686e-1 5.089771129827e-1 4.427892909315e-1 7.576165001237e-1 4.619613643511e-1 5.151544840047e-1 1.818099033443e-1 4.833398549650e-1 4.986648433792e-2 3.377081123641e-2 4.925044690510e-3 2.862215243379e-2 4.555396259680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974009036695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889344782274e-1 5.872555350321e-1 3.977858508314e-1 5.772820442331e-1 3.826000712388e-1 5.416087526046e-1 2.946975945844e-1 5.256682909082e-1 5.070811309026e-2 5.733435800662e-2 6.392449197373e-2 5.488583116492e-2 5.132362479918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995924355648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805361175116e-1 5.162601339163e-1 4.583083233737e-1 7.515931565488e-1 4.463697084288e-1 4.965980102858e-1 1.860316049619e-1 4.948909262744e-1 4.845317176774e-2 3.504050655904e-2 4.226433316005e-3 3.242305413578e-2 4.519320856841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997667578671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821012249863e-1 5.156662285776e-1 4.478166062083e-1 7.593002991551e-1 4.534366603557e-1 4.959314705490e-1 1.800097229163e-1 5.002868290693e-1 4.645036291436e-2 3.208702342752e-2 3.952257656031e-3 3.367717497604e-2 4.695171787936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000755911019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779819441625e-1 5.188620773470e-1 4.478751250376e-1 7.597718810266e-1 4.573565967533e-1 4.999026792543e-1 1.760702954775e-1 4.977721437293e-1 4.649101874368e-2 3.443930778910e-2 2.452937297183e-3 3.379154242446e-2 4.798836197675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995985113001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817641110447e-1 5.168622839585e-1 4.531852092585e-1 7.612268865762e-1 4.407732929098e-1 4.991422941129e-1 1.737969832783e-1 5.048734093220e-1 4.766879025061e-2 3.517297711163e-2 1.966680965389e-3 3.289141824988e-2 4.666077596265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000940622573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822685395431e-1 5.153326833378e-1 4.499747295185e-1 7.670565881471e-1 4.469251808827e-1 4.957335092677e-1 1.736994634673e-1 5.048742544914e-1 4.620257746536e-2 3.505948996285e-2 2.482624319857e-3 3.352839450031e-2 4.780258766862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997951379147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860617100824e-1 5.143293700507e-1 4.497165829991e-1 7.663049864378e-1 4.508702675362e-1 5.060274164278e-1 1.667948906610e-1 4.941073951326e-1 4.851604662817e-2 3.559486784582e-2 2.146423740635e-3 3.228904423405e-2 4.519237737065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000137435229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860675199753e-1 5.138472034370e-1 4.452299280817e-1 7.689895209434e-1 4.530372485148e-1 5.083207500027e-1 1.684103002988e-1 4.928621060203e-1 4.859061247220e-2 3.575588039153e-2 1.871515382184e-3 3.182913680195e-2 4.532571290693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992072334661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792781935248e-1 5.172813196251e-1 4.509986819142e-1 7.473237927827e-1 4.442949410177e-1 5.040033065566e-1 1.872202252945e-1 4.964597285645e-1 4.894243639506e-2 3.563701838373e-2 3.315815071885e-3 3.170495676750e-2 4.561191876243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013113801631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908442708918e-1 5.108287515459e-1 4.784202003396e-1 7.461326969472e-1 4.401114208032e-1 4.661546792968e-1 1.960040643576e-1 5.225434970425e-1 4.567558430628e-2 2.484627217606e-2 7.580959223405e-3 3.565494517721e-2 4.831645952320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000057172076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775350045953e-1 5.183823044336e-1 4.466013173709e-1 7.611295202956e-1 4.469997678373e-1 5.018071498041e-1 1.760409189980e-1 5.052979632448e-1 4.721746076576e-2 3.334538898036e-2 2.221559317499e-3 3.592702551841e-2 4.755179091417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993095903197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812030730830e-1 5.181152139871e-1 4.494083972117e-1 7.459769252919e-1 4.470081539598e-1 4.985260289087e-1 1.831738879189e-1 5.057965100035e-1 4.693442832611e-2 3.258117785578e-2 4.230838028089e-3 3.290022422068e-2 4.724104440179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016035156606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999818930421e-1 5.047470063826e-1 4.930229813130e-1 7.420362502680e-1 4.489654456621e-1 4.532550076293e-1 1.996129949641e-1 5.132676389041e-1 4.520051896667e-2 2.485282113937e-2 9.143062580718e-3 3.469005829151e-2 4.725947746212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995579712263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765389046423e-1 5.189156215600e-1 4.487151410190e-1 7.435010983313e-1 4.424320429524e-1 5.054766513898e-1 1.902421926110e-1 5.026378509269e-1 4.849608094352e-2 3.556524157606e-2 4.411077656354e-3 3.278719299408e-2 4.586061566039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991601252875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756971090926e-1 5.215500359512e-1 4.402308110531e-1 7.494005554427e-1 4.429086370987e-1 5.065300675166e-1 1.785354460549e-1 5.117158103304e-1 4.779456570360e-2 3.282601135869e-2 2.589205085316e-3 3.380621266465e-2 4.801678552237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998574457312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756007908393e-1 5.199881638870e-1 4.512197851368e-1 7.507057399503e-1 4.380398792883e-1 5.002933725982e-1 1.797255244114e-1 5.140514831335e-1 4.719505342667e-2 3.226236303771e-2 2.742649062465e-3 3.877538582410e-2 4.797426671635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025737553848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068571878542e-1 4.999591784224e-1 4.804449270632e-1 7.722304045990e-1 4.531585988281e-1 4.640393794195e-1 1.802437720845e-1 5.067478390416e-1 4.582228276724e-2 2.629246812293e-2 7.211571874751e-3 3.518006917716e-2 4.754987459329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996634046071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795104503943e-1 5.179661381028e-1 4.488182647426e-1 7.581229719462e-1 4.472490630111e-1 4.999324728251e-1 1.790040690554e-1 5.028984606205e-1 4.677536285903e-2 3.391194590192e-2 2.693184106231e-3 3.234646671885e-2 4.740519578749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995540568315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815357616573e-1 5.170819861134e-1 4.467821344629e-1 7.584499102273e-1 4.487632940033e-1 5.035744772238e-1 1.768309355213e-1 5.000474137767e-1 4.781049839628e-2 3.361758941784e-2 3.155239790591e-3 3.141813696156e-2 4.647319076261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003672357029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836117073917e-1 5.152410827108e-1 4.548793358573e-1 7.508363198276e-1 4.456512924939e-1 4.999879565711e-1 1.799893156876e-1 5.048104701713e-1 4.817354317106e-2 3.302931998773e-2 3.708811608978e-3 3.716098535222e-2 4.659221619818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021755342037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041579861626e-1 5.029063912337e-1 4.889506075344e-1 7.535454528724e-1 4.533367405152e-1 4.572728465918e-1 1.919102487766e-1 5.089994466377e-1 4.507929331575e-2 2.456916956939e-2 8.604106052709e-3 3.504888566229e-2 4.737416711277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995635640489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821028790132e-1 5.163548226830e-1 4.524334651070e-1 7.556433322802e-1 4.473203137523e-1 5.010368206786e-1 1.786483268947e-1 4.978493143776e-1 4.819963645658e-2 3.468529053715e-2 3.166325434174e-3 3.210666981575e-2 4.608844345890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995197974689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842379536884e-1 5.163890234795e-1 4.510377195538e-1 7.643710171148e-1 4.523538630526e-1 4.964547215541e-1 1.693122393821e-1 4.997985008092e-1 4.669775485949e-2 3.258771125426e-2 2.167057545975e-3 3.236818113397e-2 4.742223126104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993520717916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803686767470e-1 5.178674152170e-1 4.523422543513e-1 7.523615503364e-1 4.495039748985e-1 4.941504913069e-1 1.811550678582e-1 5.021396005415e-1 4.714886394386e-2 3.195489091090e-2 4.287427098996e-3 3.368512121738e-2 4.655538348827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995977639349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794534327763e-1 5.168411007436e-1 4.653447881173e-1 7.456912619167e-1 4.459897939673e-1 4.877648845607e-1 1.914690983589e-1 4.970697748230e-1 4.782876082916e-2 3.385586901530e-2 6.143259044347e-3 3.329354992536e-2 4.523206527143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012522941457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918854280853e-1 5.105774473633e-1 4.797355193307e-1 7.546219507705e-1 4.513706317034e-1 4.628528172665e-1 1.889479211409e-1 5.119811390076e-1 4.508187299590e-2 2.556399404501e-2 7.648903462798e-3 3.418072826775e-2 4.807458801704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995791404885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808123967158e-1 5.172896065218e-1 4.469705270042e-1 7.525189213153e-1 4.527437123567e-1 5.041585997336e-1 1.794871474293e-1 4.970071456554e-1 4.773961396329e-2 3.442692681871e-2 3.324263432061e-3 3.326399547928e-2 4.604854845988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997332708896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817198599620e-1 5.167829499425e-1 4.467710550894e-1 7.680232039142e-1 4.517653095641e-1 5.036408908236e-1 1.703088506711e-1 4.964152648750e-1 4.833756307466e-2 3.360690609576e-2 2.176110423446e-3 3.160020165284e-2 4.618454280691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001175786780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774087379440e-1 5.187815716959e-1 4.554427828159e-1 7.548436865790e-1 4.493815138602e-1 4.913203166531e-1 1.838350494263e-1 5.030987174314e-1 4.594178377546e-2 3.522191349579e-2 4.106391844537e-3 3.401125072717e-2 4.778207053114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003048491864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833453466161e-1 5.152631464212e-1 4.498137259059e-1 7.578083262894e-1 4.535266314453e-1 4.957082649832e-1 1.780332711207e-1 5.024752634571e-1 4.637183298337e-2 3.336824990434e-2 3.389556593540e-3 3.627391979847e-2 4.767095634516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994669839754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773403187762e-1 5.189671691564e-1 4.437802704087e-1 7.505229577656e-1 4.399198717246e-1 5.087539827794e-1 1.812123797765e-1 5.067978999948e-1 4.828058731126e-2 3.438639340826e-2 2.868702058893e-3 3.516662948204e-2 4.667267711115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016965905264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971733566689e-1 5.076049497947e-1 4.388829791684e-1 7.597394224551e-1 4.725190225244e-1 5.134762214040e-1 1.859671356654e-1 4.792634621396e-1 4.822173392994e-2 3.436743968497e-2 5.535765014910e-3 2.700538691162e-2 4.720902990178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985573667096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880495581218e-1 5.872289659935e-1 3.873170850660e-1 5.862847324925e-1 3.907645870394e-1 5.483089910401e-1 2.953215603522e-1 5.188684917152e-1 5.172982048103e-2 6.013729491297e-2 6.019493095256e-2 5.720100203457e-2 5.416664689382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017862641646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935556037117e-1 5.091238520268e-1 4.824202677729e-1 7.486157661908e-1 4.477374896149e-1 4.639575604519e-1 1.946921752043e-1 5.132938114393e-1 4.538196904825e-2 2.478477452144e-2 7.871825721952e-3 3.855763653331e-2 4.786990940850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013366395631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895431018138e-1 5.134737269274e-1 4.695444090474e-1 7.644327257567e-1 4.343993017461e-1 4.767221700005e-1 1.733497811040e-1 5.263663868600e-1 4.690920423676e-2 2.601362981665e-2 4.162334969122e-3 3.890498946044e-2 4.954463389200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978219392261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923720190676e-1 5.872293199004e-1 3.804106614260e-1 5.766472871885e-1 3.951167731472e-1 5.507998189467e-1 2.932679992141e-1 5.221836776110e-1 5.008473001456e-2 6.066693764538e-2 6.506931124486e-2 5.144418282601e-2 5.292667402861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016245636700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957753356758e-1 5.075591777528e-1 4.445915089535e-1 7.581369068976e-1 4.789549320360e-1 5.073286147477e-1 1.896296798221e-1 4.738595596958e-1 4.678289755336e-2 3.384892590114e-2 6.807652159218e-3 2.604187283311e-2 4.692857267172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012618680033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921793472266e-1 5.089693926367e-1 4.597697504094e-1 7.607100296716e-1 4.553058149069e-1 4.998414915851e-1 1.865432777954e-1 4.876166521564e-1 4.857829156929e-2 3.126056719649e-2 7.013644387109e-3 2.894572226657e-2 4.588469822505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994726167257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783172017781e-1 5.189510152669e-1 4.394285470262e-1 7.529934281748e-1 4.530385240134e-1 5.042899547989e-1 1.766828786973e-1 5.060063003399e-1 4.600204878587e-2 3.337851750840e-2 2.661954427361e-3 3.395016913297e-2 4.902562730740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995815863044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787489148417e-1 5.180439146881e-1 4.397479041231e-1 7.562379625795e-1 4.572179385272e-1 5.039060826404e-1 1.773236948246e-1 5.010454905221e-1 4.574855023230e-2 3.343979144832e-2 3.248724194371e-3 3.269331204283e-2 4.841358237900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015576138398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985803954350e-1 5.082824268510e-1 4.622523876631e-1 7.537099656565e-1 4.560925145537e-1 5.089158413541e-1 1.821050490974e-1 4.827086144782e-1 4.990135199870e-2 3.507118180077e-2 5.072797541653e-3 2.766458250359e-2 4.521902946426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037943111408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.102388173857e-1 5.046894609213e-1 4.728569361166e-1 7.625994594112e-1 4.941288566167e-1 4.952560759950e-1 1.824947114488e-1 4.545944882428e-1 4.879135314309e-2 2.966635236976e-2 1.194058878256e-2 2.469958215721e-2 4.598642881680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975232180189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930615245009e-1 5.886154304759e-1 4.061382647932e-1 5.571070175141e-1 3.956063344493e-1 5.123090215114e-1 2.879835719170e-1 5.571040596744e-1 5.100603700034e-2 4.610461270732e-2 6.853869938364e-2 6.343510207634e-2 4.822250418539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995502609522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965946927777e-1 5.842739011319e-1 3.815995345661e-1 6.004340037838e-1 4.031506517154e-1 5.117384533673e-1 2.891885224525e-1 5.438240177956e-1 5.935901590620e-2 6.340078792852e-2 5.338376232796e-2 5.921370478819e-2 4.934156098081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024373486550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005947816937e-1 5.064838551943e-1 4.612800639938e-1 7.579998696729e-1 4.554747105133e-1 5.057453784660e-1 1.799596872465e-1 4.916288374345e-1 4.966566784155e-2 3.440627278260e-2 3.777444649960e-3 2.996183173062e-2 4.739508533070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989772209826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976868573730e-1 5.818421323852e-1 4.014484338121e-1 5.970059633007e-1 3.777842352656e-1 5.358755885365e-1 2.945725935380e-1 5.240727517893e-1 5.237689125080e-2 5.614413148071e-2 5.696483476561e-2 5.962287145826e-2 5.437492486986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976883982697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871281461922e-1 5.894097868022e-1 3.842029311201e-1 5.514325857696e-1 4.193249868226e-1 5.450402432284e-1 3.051125216755e-1 5.113110332840e-1 4.683778257534e-2 6.358708501074e-2 6.888546255968e-2 5.137876278833e-2 5.323265486862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020226748595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994551730041e-1 5.056786146079e-1 4.658059361822e-1 7.638944229880e-1 4.519043947408e-1 4.776892443953e-1 1.818268339374e-1 5.109222394070e-1 4.624202303114e-2 2.672590947609e-2 5.588642037784e-3 3.544264578827e-2 4.905066899904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994362614502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791403558226e-1 5.173796224226e-1 4.570105921117e-1 7.536355637028e-1 4.423815010043e-1 4.938264703373e-1 1.806399516175e-1 5.056967549726e-1 4.752638820755e-2 3.062893243963e-2 3.665178737982e-3 3.630184692439e-2 4.652945620079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977973418135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863899004792e-1 5.905320987333e-1 3.856831092314e-1 5.597125770706e-1 4.159529715464e-1 5.480504791621e-1 2.942657849151e-1 5.180961530222e-1 4.716432988027e-2 6.094310091811e-2 6.719995548801e-2 5.049941803925e-2 5.348353964935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996787097441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019562793108e-1 5.797153151023e-1 4.021172041247e-1 5.952866630529e-1 3.941970544900e-1 5.319253165423e-1 2.944241887988e-1 5.157756758398e-1 5.137532703524e-2 5.805512317783e-2 5.841358818092e-2 5.875231758411e-2 5.479304420112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019009336660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018513433600e-1 5.037959013802e-1 4.951404089229e-1 7.517925093356e-1 4.504346980312e-1 4.493365587572e-1 1.928250430249e-1 5.131817109694e-1 4.523866712970e-2 2.440158001008e-2 8.143402234513e-3 3.549451253631e-2 4.737300096814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995311856821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855800998098e-1 5.153939964512e-1 4.524910224198e-1 7.533986578514e-1 4.501901573904e-1 4.938495005073e-1 1.787460787524e-1 5.030057242184e-1 4.674297023388e-2 3.171965688988e-2 3.736574505737e-3 3.349363651441e-2 4.696378127624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975771193482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.834647542059e-1 5.926685316146e-1 3.993344322801e-1 5.591925929198e-1 3.937463432259e-1 5.414483165698e-1 2.985608889665e-1 5.276039352355e-1 4.823264244269e-2 5.826377495661e-2 6.794975915072e-2 5.348956516103e-2 5.181565675248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027983087595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029264495112e-1 5.079280637713e-1 4.376281870181e-1 7.671969962505e-1 5.069871288481e-1 5.166218468713e-1 1.771437746410e-1 4.515770426314e-1 4.857109683983e-2 3.152233996540e-2 1.018117491241e-2 2.354604475124e-2 4.615294158283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994468636261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783752465510e-1 5.175633080413e-1 4.560900356448e-1 7.450233407645e-1 4.399487085349e-1 5.055145947063e-1 1.870494166047e-1 4.984849281178e-1 4.974588476499e-2 3.555686245716e-2 3.346702660508e-3 3.248658311848e-2 4.528302429473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990716002329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791123955522e-1 5.183284940791e-1 4.493462221942e-1 7.521030587955e-1 4.449686099615e-1 5.018380792613e-1 1.778456803650e-1 5.039117703666e-1 4.748663049966e-2 3.302810489650e-2 3.331610127865e-3 3.300410818758e-2 4.641123804215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033795670934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.181165556464e-1 4.968486939672e-1 4.735763719434e-1 7.472293354532e-1 4.821545033238e-1 4.878029909235e-1 2.026540579125e-1 4.657486001625e-1 4.798124215653e-2 2.641642675537e-2 1.313007154947e-2 2.760155972911e-2 4.453526141106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984061060711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817076316081e-1 5.890468370776e-1 3.919416967616e-1 5.840983154895e-1 3.930050239147e-1 5.370588979930e-1 3.028096265825e-1 5.163240123983e-1 5.060929029700e-2 6.210650021384e-2 5.899846796982e-2 5.944215563375e-2 5.691260477168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021401487611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042176440339e-1 5.036624263998e-1 4.746040859933e-1 7.565003368838e-1 4.585171032868e-1 4.679938018982e-1 1.873940121686e-1 5.062049286806e-1 4.575239820028e-2 2.637686804821e-2 6.469337705007e-3 3.525638200193e-2 4.845216231086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017975328199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977592398543e-1 5.058826128053e-1 4.680091756929e-1 7.532448654952e-1 4.494343207412e-1 4.910075947666e-1 1.954742479374e-1 4.949515790770e-1 4.786720208319e-2 3.031770155220e-2 6.923582283840e-3 3.134086753043e-2 4.576233837899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011195517890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916854538091e-1 5.095744542812e-1 4.594318628145e-1 7.511444799635e-1 4.455065334364e-1 4.956853264266e-1 1.968508502841e-1 4.976275862674e-1 4.804882313757e-2 3.052642617793e-2 7.441380176848e-3 3.148917214394e-2 4.618316897090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993856038082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974051998149e-1 5.798052172173e-1 3.986386719740e-1 5.905164712471e-1 3.998941500489e-1 4.748979743616e-1 2.995594948705e-1 5.648961116614e-1 5.427085828617e-2 5.114815456389e-2 6.489191261888e-2 6.591669718578e-2 5.201512423182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996141458893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.066862211752e-1 5.763233747764e-1 4.023712787821e-1 5.972086443314e-1 4.056822494409e-1 4.700901925546e-1 2.970919834326e-1 5.557052876560e-1 5.489837525487e-2 5.201434604821e-2 6.297257235147e-2 6.424414831868e-2 5.085278477087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008580226304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927463307566e-1 5.094145827630e-1 4.586826034293e-1 7.515313815087e-1 4.440725646950e-1 4.969778922416e-1 1.952279926378e-1 4.957577810399e-1 4.852244248476e-2 3.205044518061e-2 6.540975840168e-3 3.114111920098e-2 4.591411452545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014417801847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894912796318e-1 5.126666889679e-1 4.667005195212e-1 7.548855358362e-1 4.431732940353e-1 4.795978800817e-1 1.844072739670e-1 5.212695642813e-1 4.607795831998e-2 2.622329112055e-2 5.169179506166e-3 3.574996320376e-2 4.900537337461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998987593369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759436765833e-1 5.201356312455e-1 4.325963115742e-1 7.564159812697e-1 4.487470907215e-1 5.111879445623e-1 1.794753131648e-1 5.067914206429e-1 4.716074506908e-2 3.420180840881e-2 2.648079613969e-3 3.515517326684e-2 4.852841724648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994921146819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763633025883e-1 5.202198013297e-1 4.457356878947e-1 7.529535138785e-1 4.445273105662e-1 5.000829472300e-1 1.804906642534e-1 5.074048515367e-1 4.670247873154e-2 3.378519180410e-2 3.338710130804e-3 3.486720299009e-2 4.844948388461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016802279000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949937655756e-1 5.082209357918e-1 4.647947722673e-1 7.618901935599e-1 4.451292625771e-1 4.808279905023e-1 1.818109204702e-1 5.172841699632e-1 4.608627752339e-2 2.675436840836e-2 4.867974107030e-3 3.529346008397e-2 4.884818816940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995172359662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768498866566e-1 5.201389797985e-1 4.467571082676e-1 7.529273686194e-1 4.448898543869e-1 5.073583284260e-1 1.774430960548e-1 5.038929389650e-1 4.831852950672e-2 3.406274291415e-2 2.432167946973e-3 3.324329622525e-2 4.685806189420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993343872604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768628726170e-1 5.192788011917e-1 4.465176998905e-1 7.518418189617e-1 4.383912482737e-1 5.031818444789e-1 1.795597227332e-1 5.127929007049e-1 4.756207609931e-2 3.329992439987e-2 2.822417546316e-3 3.377557876920e-2 4.745696693744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997097508829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780774445999e-1 5.177053657242e-1 4.473233741696e-1 7.613239475686e-1 4.421056460429e-1 5.025797737617e-1 1.753024246833e-1 5.081405817642e-1 4.702941962306e-2 3.314070595112e-2 2.090027712265e-3 3.481628099035e-2 4.746251623798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997460318354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812063003544e-1 5.171541332567e-1 4.450008081844e-1 7.621281783323e-1 4.439936866482e-1 5.061128961682e-1 1.709074160894e-1 5.075809200434e-1 4.682920648260e-2 3.271291502161e-2 1.638409949829e-3 3.436063626305e-2 4.783481156006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020425795184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980670209798e-1 5.063054537289e-1 4.667446558812e-1 7.617225601930e-1 4.546883882335e-1 5.019323613659e-1 1.812612422854e-1 4.854081296550e-1 4.975100643216e-2 3.471794235064e-2 5.401888565256e-3 2.870411817017e-2 4.572102734286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993476616618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766225441198e-1 5.186688567778e-1 4.362566976366e-1 7.529937999317e-1 4.540917594061e-1 5.115422221502e-1 1.809265872329e-1 4.976752681044e-1 4.711370054639e-2 3.570388164949e-2 3.061536445050e-3 3.152427793496e-2 4.729548468277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017164356185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993287676370e-1 5.057022666161e-1 4.545637612092e-1 7.491881471094e-1 4.809833492818e-1 5.061218571599e-1 1.922854432021e-1 4.678197402098e-1 4.747182381247e-2 3.276203567982e-2 7.344434117250e-3 2.775570343221e-2 4.583702671748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997276956820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016621824419e-1 5.796092161899e-1 3.919260940347e-1 6.080294910100e-1 3.948420041500e-1 5.081114853775e-1 2.918816699722e-1 5.397785776941e-1 6.012126310606e-2 6.423110778084e-2 5.294453697197e-2 5.426801951874e-2 4.987130857184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015943147129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940005038479e-1 5.107657314409e-1 4.652528621442e-1 7.490582747880e-1 4.661280604207e-1 4.992371769749e-1 1.887090796267e-1 4.805817507806e-1 4.792460537803e-2 3.364118090540e-2 7.154899250270e-3 2.703869489344e-2 4.645032667818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982590155286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913394793271e-1 5.862041929398e-1 4.124296862805e-1 5.668685965585e-1 3.949517036841e-1 5.046901811051e-1 2.950619387229e-1 5.508631757618e-1 5.322068795112e-2 5.111000764184e-2 6.573245059340e-2 6.344500108066e-2 4.667305363961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993987740536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.040604037807e-1 5.790267920598e-1 4.046000710275e-1 5.971841582669e-1 3.959170527433e-1 5.075985687203e-1 2.895128258559e-1 5.382049179438e-1 5.704718698146e-2 5.935014762102e-2 5.758951588562e-2 5.573917004186e-2 4.815692960819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017229539426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001187957890e-1 5.045403267069e-1 4.588859264997e-1 7.494487849844e-1 4.857513987782e-1 5.016580637879e-1 1.940642568664e-1 4.622470248079e-1 4.717606438039e-2 3.243161031098e-2 8.360068104871e-3 2.733597772947e-2 4.521124067993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994443211011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839324317129e-1 5.161982974825e-1 4.509387406440e-1 7.593319493143e-1 4.456677669364e-1 5.000711569844e-1 1.728476952096e-1 5.049869558163e-1 4.714369920498e-2 3.143708971920e-2 2.567016039390e-3 3.221612021660e-2 4.710429173045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992917943074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782817170921e-1 5.183567529373e-1 4.375172903352e-1 7.516312606085e-1 4.506056430944e-1 5.074742344382e-1 1.816077567822e-1 5.036610506408e-1 4.608961292689e-2 3.304380092102e-2 3.205975107562e-3 3.283616393017e-2 4.860668425973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994650638279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805205543534e-1 5.182271854917e-1 4.413312526306e-1 7.514135026656e-1 4.544957466283e-1 5.041875026574e-1 1.787568652937e-1 5.018375608544e-1 4.574176535051e-2 3.335176936900e-2 3.425060177422e-3 3.268547163667e-2 4.867640116991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994619296673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782519736761e-1 5.184678331085e-1 4.486963770843e-1 7.551695762138e-1 4.424925727325e-1 5.068560164616e-1 1.771368298482e-1 5.030182541929e-1 4.817363450949e-2 3.374174048282e-2 2.627012318724e-3 3.333324800710e-2 4.665422803720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994904508237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844401907441e-1 5.157644918939e-1 4.502708631109e-1 7.631880430357e-1 4.482257697790e-1 4.967894727999e-1 1.708717280316e-1 5.043722025382e-1 4.653400990905e-2 3.220600932003e-2 2.158784491917e-3 3.241997193159e-2 4.766297065124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995122884660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825644532756e-1 5.166707957814e-1 4.458107513508e-1 7.611359902758e-1 4.490048308259e-1 5.058870467877e-1 1.712344201275e-1 5.021136892109e-1 4.746322629536e-2 3.233094564465e-2 1.723740641953e-3 3.205688251946e-2 4.712611192354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994915073025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799830456234e-1 5.171624062192e-1 4.482601229897e-1 7.560727261381e-1 4.465367981661e-1 5.032935504396e-1 1.781074430103e-1 5.020596011345e-1 4.770760133644e-2 3.278884690416e-2 2.626197373965e-3 3.368702968499e-2 4.662970400490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018841262485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002003169449e-1 5.065156704475e-1 4.792103690306e-1 7.558249853210e-1 4.500496105134e-1 4.661021492189e-1 1.848512428738e-1 5.141214082560e-1 4.538324685835e-2 2.526207905967e-2 5.849750058745e-3 3.655407631546e-2 4.891635758663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996928647314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785305065998e-1 5.186074383997e-1 4.444461675548e-1 7.558818852039e-1 4.487525318252e-1 5.059180134087e-1 1.777227496224e-1 5.025486569664e-1 4.811613337524e-2 3.352297345689e-2 2.593436260191e-3 3.363270248597e-2 4.665545215461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995028942843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819806157872e-1 5.166539815967e-1 4.509163499686e-1 7.583714826409e-1 4.436701120962e-1 5.010243118586e-1 1.756980459978e-1 5.030741309932e-1 4.786150711331e-2 3.346603239410e-2 2.667855630092e-3 3.307143534205e-2 4.657308142395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019425460107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006697163598e-1 5.060799395939e-1 4.533979281072e-1 7.568144437326e-1 4.831285096440e-1 4.990999396735e-1 1.857399339873e-1 4.731898578013e-1 4.703835791761e-2 3.314806120188e-2 6.348079327719e-3 2.798434072734e-2 4.678635203310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993316753487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977465976720e-1 5.836248712971e-1 3.915015066644e-1 5.882123633913e-1 4.108307926119e-1 5.368491401883e-1 2.918970853553e-1 5.096169965218e-1 4.929119453313e-2 6.289930078510e-2 5.933145074420e-2 5.628116569583e-2 5.523428802714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997186240163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.741889835488e-1 5.206378463997e-1 4.491578111023e-1 7.565445805197e-1 4.439030691605e-1 4.993823620393e-1 1.807610545218e-1 5.059533504004e-1 4.760122141755e-2 3.410108334031e-2 2.424787248426e-3 3.529211732151e-2 4.723797314270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007953534638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879764020174e-1 5.140932133365e-1 4.727755283572e-1 7.525617817006e-1 4.416625683873e-1 4.689752601583e-1 1.855419388947e-1 5.224969498561e-1 4.582518343453e-2 2.527411250598e-2 6.237308015426e-3 3.554547646620e-2 4.898781150783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973386250985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934919885664e-1 5.873645530943e-1 4.000169045460e-1 5.752956474547e-1 3.852159921227e-1 5.432313708187e-1 2.846820179615e-1 5.264733641245e-1 5.018351370127e-2 5.586457703368e-2 6.311139353775e-2 5.738448180411e-2 5.107044621973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036000038979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.181460716183e-1 4.963752881084e-1 4.734014588311e-1 7.682292342454e-1 4.715556393535e-1 4.703161707003e-1 1.833747028730e-1 4.946121340067e-1 4.614089934985e-2 2.676239714193e-2 9.435678761060e-3 2.939135234921e-2 4.825901163997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022035825657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949267050754e-1 5.095152040082e-1 4.492905691923e-1 7.703198293662e-1 4.728076735471e-1 4.988160454721e-1 1.747163914250e-1 4.861027833230e-1 4.722273175884e-2 3.648079291419e-2 5.150064983736e-3 2.879780143769e-2 4.788923315353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006447553537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821976932035e-1 5.144321017181e-1 4.439239758326e-1 7.737937515431e-1 4.529504540633e-1 5.002429403965e-1 1.726160576283e-1 5.002238866064e-1 4.662337353602e-2 3.433403882652e-2 1.653819610618e-3 3.567891682490e-2 4.777654374717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000336184407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796124890803e-1 5.164264847084e-1 4.481396120853e-1 7.525827551683e-1 4.545099757828e-1 4.978810766593e-1 1.840601444514e-1 4.992242663004e-1 4.661313827659e-2 3.507261227984e-2 3.384502341966e-3 3.547933285583e-2 4.734979441655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992605948180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778952691770e-1 5.196732723975e-1 4.467848984800e-1 7.511615516892e-1 4.427011113148e-1 5.080528942450e-1 1.791246442011e-1 5.012931796003e-1 4.916423055979e-2 3.375429158274e-2 2.492316859713e-3 3.428237579583e-2 4.622591227660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984353132568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900044895344e-1 5.859971343509e-1 3.851988581244e-1 5.938403961105e-1 3.901337360890e-1 5.472066806498e-1 2.882375715743e-1 5.216644711888e-1 5.070187219347e-2 6.119672549329e-2 5.828632934207e-2 5.686812222926e-2 5.501674568805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982034978142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955933206845e-1 5.851430165275e-1 3.934150010762e-1 5.763095071919e-1 3.957995106389e-1 5.443601002804e-1 2.912108159142e-1 5.197116415532e-1 5.007607816111e-2 5.903753680248e-2 6.501910791017e-2 5.484353665822e-2 5.151580474314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014692665013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929305385391e-1 5.109425839798e-1 4.752154876735e-1 7.614629064057e-1 4.457524905081e-1 4.670847798061e-1 1.818086069224e-1 5.184671789932e-1 4.613903567522e-2 2.518088123221e-2 5.647552394887e-3 3.531997218117e-2 4.874065070212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996510580597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787915274332e-1 5.179644033631e-1 4.478830018037e-1 7.541714846519e-1 4.472162581813e-1 5.038096282214e-1 1.789067867014e-1 5.037350002368e-1 4.778815293672e-2 3.307472943889e-2 2.554176261869e-3 3.393006424070e-2 4.668536712601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997618272868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795627390469e-1 5.181236026204e-1 4.419248985277e-1 7.579252656228e-1 4.440913680647e-1 5.075839105423e-1 1.757090803771e-1 5.090297295965e-1 4.714848558191e-2 3.292325483547e-2 1.965784917635e-3 3.342416828229e-2 4.820598485280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011160474006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922791055077e-1 5.105491669125e-1 4.427919078115e-1 7.546808229912e-1 4.704222346736e-1 5.115778687132e-1 1.835734057133e-1 4.840557209458e-1 4.783742792116e-2 3.320205391244e-2 5.241043201620e-3 2.798485646708e-2 4.696485923460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911315811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792208889203e-1 5.183389526946e-1 4.501001287893e-1 7.543940755283e-1 4.402211378995e-1 5.066525600785e-1 1.769606531586e-1 5.046961102027e-1 4.836763072978e-2 3.349349494657e-2 2.724282398408e-3 3.327970872138e-2 4.646169174313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994213178801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821433882131e-1 5.173306161394e-1 4.421471277137e-1 7.502904264227e-1 4.541877704401e-1 5.022411846508e-1 1.800748794949e-1 5.023564088067e-1 4.552313029247e-2 3.294897064101e-2 3.670384236329e-3 3.264729684927e-2 4.865159490059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977228027845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927561848514e-1 5.863835646153e-1 4.301035492848e-1 5.507307367586e-1 3.885178840652e-1 4.955416148154e-1 2.978609933088e-1 5.578515008121e-1 5.046187896856e-2 4.448449673011e-2 7.165465571113e-2 6.426436989226e-2 4.661659803086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017711291892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939501234200e-1 5.108334156335e-1 4.652706191433e-1 7.538781548951e-1 4.668455726016e-1 4.974862743859e-1 1.861239361581e-1 4.816948422866e-1 4.749425170320e-2 3.210618027045e-2 7.235254510510e-3 2.808806213756e-2 4.670460474610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998264416409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769776300373e-1 5.194583258767e-1 4.459531253302e-1 7.599470403623e-1 4.444044330977e-1 5.053447838324e-1 1.748523547370e-1 5.071583672642e-1 4.767658239452e-2 3.449858057872e-2 1.834811405122e-3 3.261130988618e-2 4.754707160716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001969374312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808956947466e-1 5.157666644540e-1 4.512647632372e-1 7.630612769732e-1 4.435783921987e-1 5.022098911905e-1 1.778207785984e-1 5.028152577404e-1 4.793213747373e-2 3.478747152959e-2 2.643108768743e-3 3.294045033210e-2 4.625348706875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995560920988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785959904977e-1 5.178207995563e-1 4.410310484033e-1 7.533563192669e-1 4.524903477903e-1 5.082621893728e-1 1.804101980490e-1 4.979382561223e-1 4.746441937185e-2 3.553807222830e-2 3.173125961478e-3 3.256144693528e-2 4.691870743279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019428159355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958945867782e-1 5.071540796686e-1 4.643660158232e-1 7.678901759280e-1 4.493778180249e-1 5.029644395243e-1 1.792714966794e-1 4.891187088289e-1 4.953753840423e-2 3.341719334958e-2 5.699360421135e-3 2.908951482666e-2 4.564723109802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002232560648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822551344481e-1 5.163549221076e-1 4.521294606077e-1 7.620273399958e-1 4.399167623653e-1 5.075092432920e-1 1.728623795090e-1 5.030287517615e-1 4.950393040283e-2 3.673696515969e-2 1.717853438684e-3 3.278226995978e-2 4.540754760011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997244062949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766527645644e-1 5.191040056026e-1 4.464440628439e-1 7.583672088812e-1 4.464297562782e-1 5.020048927831e-1 1.755186802349e-1 5.074915258478e-1 4.693530274191e-2 3.549712702164e-2 2.210937678836e-3 3.284290551050e-2 4.774489296015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015218261033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913538104416e-1 5.111772787476e-1 4.459708199340e-1 7.563872786078e-1 4.770638137942e-1 5.090090384112e-1 1.834588362817e-1 4.788806301394e-1 4.782440788171e-2 3.385223199548e-2 5.862939289838e-3 2.730028103922e-2 4.707689446892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998808592686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810387510544e-1 5.171846526219e-1 4.437729934519e-1 7.620214282687e-1 4.483223819989e-1 5.036664077692e-1 1.741707839411e-1 5.049146563276e-1 4.670587828919e-2 3.348535609065e-2 1.937625515718e-3 3.344201309109e-2 4.814566426538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998231962314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825810243800e-1 5.158229661716e-1 4.439027651257e-1 7.634034243931e-1 4.505451061207e-1 5.034581907769e-1 1.721751134220e-1 5.037672085588e-1 4.680453882501e-2 3.314277295623e-2 2.021173770063e-3 3.309739387928e-2 4.751028393427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998302955100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806399537937e-1 5.169704761842e-1 4.459140567961e-1 7.566455367978e-1 4.416262417506e-1 5.047704852733e-1 1.784786796966e-1 5.094270584971e-1 4.766251543400e-2 3.203079791913e-2 2.507112405217e-3 3.442280719060e-2 4.720723336196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988644130973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920913614642e-1 5.859380381506e-1 3.979819525242e-1 5.941473206772e-1 3.830944372822e-1 5.394857062185e-1 2.894907700585e-1 5.229274620454e-1 5.153248481696e-2 5.903022132800e-2 5.785005359454e-2 6.080008575756e-2 5.427423705483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973754683837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935392229043e-1 5.870522909759e-1 3.790594937955e-1 5.780598667193e-1 4.026412745084e-1 5.523731311604e-1 2.837144261583e-1 5.214766235670e-1 4.829836833243e-2 6.075267101468e-2 6.403993948824e-2 5.026354305901e-2 5.248383215359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015318077550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911959452403e-1 5.104174322569e-1 4.625100151550e-1 7.678287155805e-1 4.487093359584e-1 4.799495513376e-1 1.767629278501e-1 5.167949924909e-1 4.648120836840e-2 2.655580021211e-2 4.211943165466e-3 3.445538568217e-2 4.944482425172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996315512299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756662502128e-1 5.195958719951e-1 4.511190561766e-1 7.522470372127e-1 4.439141522760e-1 4.992575221719e-1 1.803773053253e-1 5.075442390259e-1 4.738048974626e-2 3.482632990343e-2 2.750643907708e-3 3.460468698461e-2 4.703192736107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022539974540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009383390059e-1 5.056116499440e-1 4.621428831736e-1 7.664046634646e-1 4.566257409282e-1 4.799492784885e-1 1.758976743597e-1 5.112150185565e-1 4.629615961967e-2 2.690036144645e-2 3.725906696570e-3 3.684520625599e-2 4.998709259998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015861843514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978426740196e-1 5.078975039698e-1 4.426157607466e-1 7.659336419365e-1 4.687331571015e-1 5.102623537860e-1 1.755714376187e-1 4.849296773632e-1 4.871622583588e-2 3.338230105420e-2 3.604485449117e-3 2.936490380941e-2 4.700772082318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997704121339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786842850826e-1 5.177268525081e-1 4.491902709346e-1 7.614296199551e-1 4.387691192841e-1 5.053478431829e-1 1.764417756558e-1 5.060123919408e-1 4.844185861523e-2 3.426548852777e-2 2.173103871386e-3 3.297610303715e-2 4.624540874309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998106768642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793527857714e-1 5.177366779532e-1 4.411570738920e-1 7.631400036405e-1 4.486664599985e-1 5.045190599770e-1 1.722980163345e-1 5.074475031286e-1 4.674072440955e-2 3.452533473129e-2 1.726531344835e-3 3.265925660006e-2 4.813734086108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987545417022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869653571124e-1 5.855434065302e-1 4.048583932761e-1 5.920850623545e-1 3.839677054654e-1 5.324180594975e-1 2.978961273665e-1 5.186902720389e-1 5.209165548453e-2 5.937278490794e-2 5.810480313453e-2 6.099326828359e-2 5.455852156936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013911789777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978579538056e-1 5.071496964683e-1 4.515280524596e-1 7.559537024333e-1 4.678410384358e-1 5.019011782008e-1 1.832105587219e-1 4.860996854334e-1 4.734029121540e-2 3.279641829308e-2 5.140125194045e-3 2.955884033947e-2 4.753424877670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992504356935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771627595089e-1 5.195507374530e-1 4.416319347615e-1 7.531850847594e-1 4.449469172970e-1 5.084562966921e-1 1.786365889481e-1 5.056559557830e-1 4.797567756936e-2 3.316937269564e-2 2.631512092455e-3 3.270364571120e-2 4.679787366284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992870368351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767708085131e-1 5.187261635100e-1 4.502306479920e-1 7.537871663687e-1 4.363192046058e-1 5.013560033849e-1 1.801062604306e-1 5.122723437389e-1 4.783510250250e-2 3.232990379008e-2 2.722551688316e-3 3.352511528729e-2 4.688909653928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017289766368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961044977540e-1 5.083116514728e-1 4.457336096867e-1 7.507379698001e-1 4.828706050740e-1 5.079179900379e-1 1.903632273876e-1 4.738229168746e-1 4.717284256477e-2 3.386026331398e-2 7.291952537310e-3 2.625810790696e-2 4.684413195687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978757742919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904501846550e-1 5.858567459344e-1 3.830094015280e-1 5.665417146448e-1 4.131048594631e-1 5.476532897469e-1 2.994727262618e-1 5.126825893637e-1 4.800362542190e-2 6.191909052623e-2 6.802747705489e-2 5.057642382995e-2 5.145961448803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015606103446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935666176790e-1 5.100441056446e-1 4.644756810781e-1 7.611592899874e-1 4.457982501023e-1 4.808377849823e-1 1.787403074966e-1 5.190220536652e-1 4.664792740547e-2 2.619359725499e-2 4.737804050856e-3 3.555062675756e-2 4.883205734179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997402042556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787913461796e-1 5.186148133141e-1 4.432968202278e-1 7.553993724366e-1 4.424668713274e-1 5.070093851816e-1 1.798258465931e-1 5.055213175879e-1 4.815219657644e-2 3.339155714149e-2 2.783824913837e-3 3.501688400936e-2 4.713180706659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994325986567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792867902475e-1 5.183374019301e-1 4.456892074510e-1 7.607369287010e-1 4.478020058457e-1 5.060975014686e-1 1.719734413877e-1 5.032121488977e-1 4.749529104186e-2 3.224917403052e-2 1.863185631241e-3 3.250119447889e-2 4.708171545486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999545082911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822898852584e-1 5.163799116780e-1 4.498005264976e-1 7.586393278265e-1 4.480065579837e-1 4.990488535583e-1 1.780928385816e-1 5.038999550643e-1 4.663126267627e-2 3.249408099999e-2 2.930589372076e-3 3.352211400663e-2 4.780917940738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999203266652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822365286635e-1 5.158195586091e-1 4.544191662190e-1 7.549751452218e-1 4.438327317107e-1 4.949228164589e-1 1.802752206911e-1 5.073700389637e-1 4.715170083242e-2 3.233310863296e-2 3.665820719313e-3 3.511927708251e-2 4.708215284710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018286894882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961646221052e-1 5.073957921349e-1 4.842616225672e-1 7.487550230192e-1 4.481038336022e-1 4.608940835651e-1 1.926712614805e-1 5.181586480951e-1 4.521213329036e-2 2.483365952343e-2 7.465185140260e-3 3.624713135805e-2 4.812389900089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993186512671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808767591776e-1 5.177725842659e-1 4.408758339026e-1 7.508154366194e-1 4.489357535445e-1 5.035572391908e-1 1.790030914484e-1 5.065437234385e-1 4.602807841723e-2 3.267798785000e-2 2.940396366715e-3 3.421897468855e-2 4.894065376062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995176322386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809760066872e-1 5.174757122045e-1 4.479978331134e-1 7.602773363155e-1 4.435894034266e-1 5.048477569366e-1 1.720735070285e-1 5.061801394847e-1 4.780375092816e-2 3.222651077409e-2 2.064058552736e-3 3.280090220325e-2 4.686340473035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997943282118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822043987741e-1 5.158036381578e-1 4.531852074330e-1 7.581922783393e-1 4.467363644840e-1 4.988918352349e-1 1.776421034124e-1 5.018409499023e-1 4.764593992600e-2 3.195093399344e-2 3.126865357330e-3 3.437769818183e-2 4.634506892166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997613248133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832906607776e-1 5.159608519717e-1 4.471091475710e-1 7.591394227690e-1 4.462805019404e-1 5.015615398782e-1 1.759015931031e-1 5.063343801092e-1 4.698860719179e-2 3.150855791232e-2 3.073714368927e-3 3.315172715064e-2 4.731254338872e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996159747672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211840178871e0 4.023861457991e-1 1.173689846415e0 1.137779684160e0 1.874152286951e0 1.423150910654e-1 7.611707667342e-2 -6.984594227136e-2 5.213056724719e-3 1.678868583213e-2 1.254981709255e-2 9.605598537591e-3 3.568221821354e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993705304815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216170921064e0 3.996274209808e-1 1.693600962455e0 1.130690957537e0 1.357617380219e0 -1.443589665507e-2 7.423478288209e-2 8.878621464810e-2 4.011066885521e-3 1.123088879604e-2 1.261669557965e-2 1.472118044954e-2 4.832729972271e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976675878930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189819958452e0 4.147541784605e-1 1.693518186724e0 1.129089204074e0 1.332544378829e0 -9.192717484199e-3 7.767288968062e-2 1.003215787843e-1 3.943627391042e-3 1.146671281701e-2 1.299435503856e-2 1.511936488436e-2 4.624161278812e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995609789595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212008374415e0 4.024337261892e-1 1.169100823993e0 1.141357091827e0 1.874023732768e0 1.421119472868e-1 7.609624996790e-2 -6.919372644907e-2 5.090787086944e-3 1.715082463387e-2 1.232970228668e-2 9.708165409857e-3 3.392090179480e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996108198977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226256323904e0 3.946295981759e-1 1.693247658682e0 1.139015389592e0 1.350139926679e0 -1.484387009539e-2 7.395854279408e-2 8.684129110435e-2 3.959982161640e-3 1.107925334818e-2 1.247896406655e-2 1.464701429266e-2 4.698124271705e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987709825405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206836803198e0 4.045726006777e-1 1.692928682700e0 1.127447550357e0 1.347793026553e0 -1.126363819854e-2 7.644740431223e-2 9.498992806440e-2 4.182464513764e-3 1.123629409838e-2 1.292274821463e-2 1.480336489813e-2 4.812596016127e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996611432474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230085538519e0 3.929253838204e-1 1.172385363905e0 1.141406127963e0 1.868892936444e0 1.386323052642e-1 7.356666049748e-2 -6.810605101292e-2 5.006189663319e-3 1.639305784567e-2 1.260482986748e-2 9.096025433230e-3 3.723064264603e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993774007320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218985579627e0 4.004507703727e-1 1.661338689665e0 1.124410448105e0 1.394051818188e0 -5.913423444987e-3 7.602684677593e-2 7.661987669104e-2 3.715870795606e-3 1.146685972911e-2 1.238240051774e-2 1.547435759372e-2 4.763912704377e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948796784559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155234780575e0 4.335832679670e-1 1.117766965398e0 1.113826718501e0 1.838886789500e0 1.928755421557e-1 8.843293338415e-2 -4.382373118356e-2 5.422359999573e-3 1.749880266507e-2 1.525188489001e-2 9.585198740764e-3 4.255271966705e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987845458222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209926689071e0 4.049129987776e-1 1.670679283697e0 1.122567521542e0 1.373759900592e0 -6.470026841841e-3 7.919666794456e-2 8.499592219554e-2 3.909575707988e-3 1.146291770990e-2 1.244004543284e-2 1.559354671921e-2 4.870415674294e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980754212541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204087698606e0 4.079488277702e-1 1.680000120755e0 1.117881828073e0 1.368077301054e0 -7.647845107484e-3 7.731452865616e-2 8.572029086899e-2 3.736839565453e-3 1.144857805244e-2 1.252601959410e-2 1.519874915061e-2 4.461275501796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980259667085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197607248712e0 4.105896124744e-1 1.707854008339e0 1.115510638789e0 1.331080278904e0 -1.219335261842e-2 7.848913069902e-2 1.028296902512e-1 4.116624510063e-3 1.125674917322e-2 1.316694967800e-2 1.509153167792e-2 4.860556495021e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969759209472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186907618843e0 4.175557544514e-1 1.676920961628e0 1.115600814989e0 1.344763492722e0 -3.727238681566e-3 8.016346305839e-2 1.029300863809e-1 4.051957963577e-3 1.158483359482e-2 1.311080706444e-2 1.521227048293e-2 4.684386975130e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967746064456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180042458066e0 4.206207544134e-1 1.680609590161e0 1.111703084438e0 1.339335174326e0 -1.976235411250e-3 8.092862857700e-2 1.074039326546e-1 4.103827043062e-3 1.146134209019e-2 1.361046964658e-2 1.510454273499e-2 4.798495716113e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005789608841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240784950911e0 3.868153446539e-1 1.695794077060e0 1.150057015298e0 1.358522688267e0 -1.920417804882e-2 6.924620302373e-2 7.773713707253e-2 3.916930444161e-3 1.091385016940e-2 1.203709972424e-2 1.436967298252e-2 4.798817282659e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981608169889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205606326578e0 4.059262099372e-1 1.160707488482e0 1.127111802867e0 1.855191936760e0 1.564788889767e-1 7.915677986366e-2 -5.727600497753e-2 5.261964756127e-3 1.675795383235e-2 1.343383517744e-2 9.199261301265e-3 4.051726334680e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987548575206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213005284829e0 4.019551505356e-1 1.173361428000e0 1.130872154355e0 1.857570605533e0 1.509807429428e-1 7.473098968057e-2 -6.287391213001e-2 5.186503609028e-3 1.643515640460e-2 1.319653260522e-2 9.202600952492e-3 3.925337888076e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965680715300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176281999782e0 4.223401061793e-1 1.670254409794e0 1.123291299440e0 1.332287298523e0 2.136248789009e-3 8.082003870827e-2 1.087984138581e-1 4.246451747138e-3 1.159980809506e-2 1.365454806479e-2 1.512437857236e-2 4.845713747593e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.571069015579e-2" y3="-1.720332529997e-2" z3="3.712614080569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187457579887e0" y3="6.903357246115e-1" z3="-7.265723508543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153163172132e0" y3="2.135609842402e0" z3="-3.293140583183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.482855903791e-2" y3="2.886541570516e0" z3="6.104397777426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519452320532e0" y3="-6.041269537655e-3" z3="7.606099415010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273822021123e0" y3="6.816724093376e-1" z3="-2.142893823730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281751409320e0" y3="2.190288353611e0" z3="-1.356650085900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518871560329e0" y3="2.865676396939e0" z3="1.925619050302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955623980513e0" y3="1.914372688728e-2" z3="3.891024680405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714629738909e0" y3="7.212156997785e-1" z3="9.323374662784e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691322111152e0" y3="2.142547058053e0" z3="3.789375407591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906441487257e0" y3="2.892797592499e0" z3="-1.798018046734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379941290476e0" y3="-1.193251644191e-2" z3="-4.476821306175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184044342775e0" y3="6.925790626830e-1" z3="-1.215594119301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210361518376e0" y3="2.145372688342e0" z3="-3.500189189255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405025821561e0" y3="2.879035389084e0" z3="2.790656425290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880789774883e0" y3="-1.751598345714e-2" z3="1.123693700315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649960346527e0" y3="6.859122713668e-1" z3="-2.230463136468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662755833885e0" y3="2.192118571546e0" z3="-1.005918669950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865998929755e0" y3="2.857305766680e0" z3="3.638193899505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230129563550e1" y3="-1.019776176151e-2" z3="1.990947615229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106587026959e1" y3="7.035334664756e-1" z3="2.149732920234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106714429256e1" y3="2.141828575665e0" z3="3.519449754395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227599122989e1" y3="2.862532102184e0" z3="3.975697518285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471799319563e1" y3="1.419701991908e-2" z3="-4.397602420693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351402948606e1" y3="6.930183812057e-1" z3="8.834246409337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347336727669e1" y3="2.150943294650e0" z3="-5.265003293863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474866031353e1" y3="2.900420219620e0" z3="-1.045275541933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724593776095e1" y3="-2.579885337949e-2" z3="-3.163329306699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594254949456e1" y3="7.388506434771e-1" z3="-3.831395620092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599669241313e1" y3="2.165225436023e0" z3="-1.172086363451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719655351204e1" y3="2.833114939743e0" z3="-5.063079856450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969799733888e1" y3="2.096982087394e-2" z3="3.044179448358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847161054110e1" y3="7.375111728480e-1" z3="-1.085603348621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842826233462e1" y3="2.113722137660e0" z3="-1.283122310318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966059287178e1" y3="2.874128848745e0" z3="-2.785556394025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.553542792277e-2" y3="4.242619294014e0" z3="3.172963670303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234682104870e0" y3="4.953057240681e0" z3="3.393647204902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231389408492e0" y3="6.380010659950e0" z3="4.929387605891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258769069572e-3" y3="7.090391798691e0" z3="5.151667245152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498091818409e0" y3="4.272817856538e0" z3="3.837760898018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255010746679e0" y3="4.974730186321e0" z3="4.429003681183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241071706263e0" y3="6.373006024545e0" z3="4.894030260543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473250821361e0" y3="7.110207321405e0" z3="3.757833765631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937444178337e0" y3="4.288763791639e0" z3="2.180450260092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720651588849e0" y3="4.981371516932e0" z3="3.898885666135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728962146085e0" y3="6.402761243302e0" z3="3.241057887176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924027739479e0" y3="7.072979382180e0" z3="7.907914110727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388490056612e0" y3="4.241551395555e0" z3="2.545762086378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152227288619e0" y3="4.964503622487e0" z3="2.488465226464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164710018467e0" y3="6.386160780883e0" z3="1.687541101205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389027777764e0" y3="7.051819600897e0" z3="6.547198277033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844211299261e0" y3="4.258300539698e0" z3="5.379937843607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613514069809e0" y3="4.957703550779e0" z3="4.270923858684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608511333722e0" y3="6.363900772916e0" z3="2.912606695829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850853522573e0" y3="7.050758388351e0" z3="2.462999351931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229587418729e1" y3="4.256392205845e0" z3="5.474931289638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107241446863e1" y3="4.971636116291e0" z3="6.214737478364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105455649077e1" y3="6.391215236923e0" z3="4.778504702580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230290512292e1" y3="7.116337059767e0" z3="3.945884607808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475782465672e1" y3="4.303284853022e0" z3="2.840971172163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354528803054e1" y3="4.983385046062e0" z3="4.825883486716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354058153862e1" y3="6.397019900438e0" z3="4.838220607224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476946506258e1" y3="7.095446147419e0" z3="3.479721916717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722080230919e1" y3="4.265693062980e0" z3="7.285145623904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598735447546e1" y3="4.985561232155e0" z3="2.042124887900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597529869941e1" y3="6.385194270267e0" z3="2.316539698688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718568311711e1" y3="7.122758635572e0" z3="-8.403068835886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967753882457e1" y3="4.271483972090e0" z3="1.332878355741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843687434379e1" y3="4.937068359571e0" z3="1.413287538472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848325517376e1" y3="6.379802300204e0" z3="-2.522549780527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968620331408e1" y3="7.103198994373e0" z3="3.455259968417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.075351370195e-2" y3="8.488033325916e0" z3="3.653744651753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228895140655e0" y3="9.217537953414e0" z3="3.462198761940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231124754518e0" y3="1.065246769610e1" z3="2.405580000994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.039957109737e-2" y3="1.137670591502e1" z3="6.959116853447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450918717859e0" y3="8.476389251875e0" z3="1.945796115941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198697738955e0" y3="9.169960398050e0" z3="-1.969002264193e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222073575675e0" y3="1.064503322081e1" z3="-1.863602860698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488641569513e0" y3="1.135915574091e1" z3="3.313369375434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896302048054e0" y3="8.467770599363e0" z3="-3.511582611300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632671799315e0" y3="9.213832452297e0" z3="-2.297824601255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686231854004e0" y3="1.065608976870e1" z3="2.058498728587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912790367863e0" y3="1.133834284441e1" z3="1.720357104950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414581383070e0" y3="8.477088733731e0" z3="-2.451714941610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155499797282e0" y3="9.241096233540e0" z3="-3.776786202421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151927795177e0" y3="1.064734060586e1" z3="4.863709505003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360231927429e0" y3="1.131595673864e1" z3="2.300830579025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835219924893e0" y3="8.455277710797e0" z3="-1.660815453920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621145720030e0" y3="9.222681091761e0" z3="4.666130591316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610995816176e0" y3="1.059242273796e1" z3="1.627951992795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855837825529e0" y3="1.131109432409e1" z3="1.913881671973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232044524868e1" y3="8.451744402003e0" z3="3.796379653518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110924557417e1" y3="9.198185783650e0" z3="-2.874059165775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107910661803e1" y3="1.064323433638e1" z3="-7.472990277951e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228153058963e1" y3="1.134644365306e1" z3="7.606889971881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479233143642e1" y3="8.492013782889e0" z3="8.576393266635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355507676279e1" y3="9.128271112071e0" z3="-2.527925825593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353413779582e1" y3="1.069283723137e1" z3="-2.673334800267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477232998585e1" y3="1.137793224555e1" z3="1.328215080226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721271773885e1" y3="8.554047882151e0" z3="1.570429226314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598412377494e1" y3="9.233362517092e0" z3="6.760152203735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598581840761e1" y3="1.066225518576e1" z3="2.037678307620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722078968545e1" y3="1.133731671882e1" z3="1.120293986033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965944704041e1" y3="8.509523246878e0" z3="3.510970914187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842335057727e1" y3="9.228489582774e0" z3="2.690969198986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842649781915e1" y3="1.065351781371e1" z3="2.665764794326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966922524232e1" y3="1.136261748816e1" z3="2.659587562213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.936135356676e-3" y3="1.275664699141e1" z3="-8.891553740297e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208555976145e0" y3="1.349798165830e1" z3="1.223986354977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226414617984e0" y3="1.490267798506e1" z3="2.464973909540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.598203323928e-2" y3="1.563222584012e1" z3="-3.498420586829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492663510595e0" y3="1.275492687652e1" z3="9.391481013617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259234517807e0" y3="1.344521648460e1" z3="-2.717160625478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279302086953e0" y3="1.491709358345e1" z3="-3.629000782633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488532969364e0" y3="1.562486506818e1" z3="6.932068336472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912366884640e0" y3="1.275011597956e1" z3="3.374186774509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689231081307e0" y3="1.346661369570e1" z3="2.464737286405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683488757979e0" y3="1.490404617523e1" z3="2.472188355562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913935458158e0" y3="1.560339104106e1" z3="3.381449320759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371834322341e0" y3="1.273895914058e1" z3="3.843836696859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146840798987e0" y3="1.345611360617e1" z3="4.060476417502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152916981316e0" y3="1.487481195367e1" z3="3.616141051641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379687972916e0" y3="1.554807137320e1" z3="2.317657111269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846818253354e0" y3="1.272246151954e1" z3="2.740081170409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599887236805e0" y3="1.344198679228e1" z3="3.256249170417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582800107366e0" y3="1.484380679154e1" z3="2.065895531462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804697946076e0" y3="1.556915852861e1" z3="-1.749898944519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229023662726e1" y3="1.274066756370e1" z3="2.873736909382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106203600125e1" y3="1.341625072196e1" z3="2.485949610210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109207951053e1" y3="1.482628207148e1" z3="-1.087789260566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233323130838e1" y3="1.556221060009e1" z3="2.915362762928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472505134944e1" y3="1.277566356661e1" z3="1.925440181677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352490189544e1" y3="1.346680286291e1" z3="2.900068568271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352023960859e1" y3="1.490308662431e1" z3="2.321228223286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476937291257e1" y3="1.563435792213e1" z3="3.019122991017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724744989107e1" y3="1.277844314248e1" z3="-9.143918639335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595822666991e1" y3="1.352598297642e1" z3="-2.460924640822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599333923631e1" y3="1.494352522112e1" z3="3.112568466082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721814944730e1" y3="1.562359312946e1" z3="3.647146515045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967959176757e1" y3="1.278472460800e1" z3="2.380545240618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847454308421e1" y3="1.350566907327e1" z3="2.016209426733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845966729522e1" y3="1.490109558872e1" z3="2.833813138343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968852270333e1" y3="1.561139425252e1" z3="2.234304974675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.092550941725e-3" y3="1.709959097718e1" z3="-1.393769468909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230895560419e0" y3="1.776599939873e1" z3="2.629073150254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214370422558e0" y3="1.917726822217e1" z3="3.064819945794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.339802925492e-2" y3="1.987106786356e1" z3="2.207081043714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476274667604e0" y3="1.702821553746e1" z3="2.114396730173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269511360921e0" y3="1.776948418153e1" z3="1.339865023140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266060016216e0" y3="1.915115632719e1" z3="2.325642824419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506645476648e0" y3="1.986458093237e1" z3="2.471559489615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904098738419e0" y3="1.700577794259e1" z3="3.061459795093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706362110749e0" y3="1.773235549603e1" z3="3.410488346322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721321357874e0" y3="1.915895988995e1" z3="2.923428820442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948684796602e0" y3="1.987880231669e1" z3="1.929742828871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399813827020e0" y3="1.697746211593e1" z3="-1.017326797841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123664196121e0" y3="1.773014762140e1" z3="-1.985351737366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166059582157e0" y3="1.917672862249e1" z3="1.599326307247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384425667937e0" y3="1.985525297628e1" z3="9.768771325254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849107288979e0" y3="1.702927266618e1" z3="6.901182998191e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643210865977e0" y3="1.773346970258e1" z3="6.369173533199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630861474463e0" y3="1.913143675251e1" z3="9.507456646400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861521705841e0" y3="1.983238265104e1" z3="1.270790121099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230554454547e1" y3="1.698283022006e1" z3="-2.982800170993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106118769782e1" y3="1.771596838709e1" z3="-5.608324592577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108229771330e1" y3="1.911831772748e1" z3="6.875964047920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231187692116e1" y3="1.984872388410e1" z3="9.494531990539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479037722370e1" y3="1.703075283480e1" z3="2.255303079733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358969837430e1" y3="1.774062523698e1" z3="-1.877789039699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354265947470e1" y3="1.917757640484e1" z3="3.411911056717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475359151948e1" y3="1.987524669097e1" z3="4.194095200956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722457896622e1" y3="1.704080050696e1" z3="4.250932300791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599972616978e1" y3="1.774510003464e1" z3="3.236671426387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600254678116e1" y3="1.916046853313e1" z3="1.356318554966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721425569972e1" y3="1.983930347965e1" z3="8.691216166041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968536650522e1" y3="1.704732019222e1" z3="3.169364273725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845323416406e1" y3="1.775415869381e1" z3="4.082784319391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844583172170e1" y3="1.916500956114e1" z3="2.871535197759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967443085283e1" y3="1.988540545637e1" z3="2.348883501213e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.185418543757e-1" y3="1.651926315405e1" z3="-1.488442049029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677330002470e0" y3="1.731004243857e1" z3="-1.319772133716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305113363363e1" y3="1.734784350672e1" z3="-1.492542755981e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389128677688e0" y3="1.411682491960e1" z3="-1.571893034114e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042010292372e1" y3="1.509340087668e1" z3="-1.401579547307e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658654588390e1" y3="1.322031083193e1" z3="-1.310964604463e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.163375795659e0" y3="9.791767540785e0" z3="-1.356643900774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891314982126e0" y3="8.889435933062e0" z3="-1.571285483396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352440488782e1" y3="9.906019812087e0" z3="-1.467059231942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114665622911e0" y3="8.764177374673e0" z3="-1.540862830088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042984732023e1" y3="8.734132310198e0" z3="-1.486612828878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788960340218e1" y3="6.762305391836e0" z3="-1.304134356521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.773503591768e0" y3="2.605977509171e0" z3="-1.550922951159e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489873584631e0" y3="2.635514838548e0" z3="-1.497577823632e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396528848272e1" y3="2.643358307689e0" z3="-1.339233319542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301523886945e0" y3="1.482752331107e0" z3="-1.421887460380e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771495330840e0" y3="1.517772105015e0" z3="-1.403692318840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659951594901e1" y3="2.670369421415e-1" z3="-1.582155792832e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0157,-.0172,.0371;-1.1875,.6903,-.0727;-1.1532,2.1356,-.3293;.0348,2.8865,.061;2.5195,-.006,.0761;1.2738,.6817,-.2143;1.2818,2.1903,-.1357;2.5189,2.8657,.1926;4.9556,.0191,.0389;3.7146,.7212,.0093;3.6913,2.1425,.0379;4.9064,2.8928,-.1798;7.3799,-.0119,-.0448;6.184,.6926,-.1216;6.2104,2.1454,-.35;7.405,2.879,.0279;9.8808,-.0175,.1124;8.65,.6859,-.223;8.6628,2.1921,-.1006;9.866,2.8573,.3638;12.3013,-.0102,.1991;11.0659,.7035,.215;11.0671,2.1418,.3519;12.276,2.8625,.3976;14.718,.0142,-.044;13.514,.693,.0883;13.4734,2.1509,-.0527;14.7487,2.9004,-.1045;17.2459,-.0258,-.3163;15.9425,.7389,-.3831;15.9967,2.1652,-.1172;17.1966,2.8331,-.0506;19.698,.021,.0304;18.4716,.7375,-.1086;18.4283,2.1137,-.1283;19.6606,2.8741,-.2786;.0155,4.2426,.3173;-1.2347,4.9531,.3394;-1.2314,6.38,.4929;-.0013,7.0904,.5152;2.4981,4.2728,.3838;1.255,4.9747,.4429;1.2411,6.373,.4894;2.4733,7.1102,.3758;4.9374,4.2888,.218;3.7207,4.9814,.3899;3.729,6.4028,.3241;4.924,7.073,.0791;7.3885,4.2416,.2546;6.1522,4.9645,.2488;6.1647,6.3862,.1688;7.389,7.0518,.0655;9.8442,4.2583,.538;8.6135,4.9577,.4271;8.6085,6.3639,.2913;9.8509,7.0508,.2463;12.2959,4.2564,.5475;11.0724,4.9716,.6215;11.0546,6.3912,.4779;12.3029,7.1163,.3946;14.7578,4.3033,.2841;13.5453,4.9834,.4826;13.5406,6.397,.4838;14.7695,7.0954,.348;17.2208,4.2657,.0729;15.9874,4.9856,.2042;15.9753,6.3852,.2317;17.1857,7.1228,-.084;19.6775,4.2715,.1333;18.4369,4.9371,.1413;18.4833,6.3798,-.0252;19.6862,7.1032,.3455;-.0308,8.488,.3654;-1.2289,9.2175,.3462;-1.2311,10.6525,.2406;-.0204,11.3767,.0696;2.4509,8.4764,.1946;1.1987,9.17,-.002;1.2221,10.645,-.1864;2.4886,11.3592,.0331;4.8963,8.4678,-.3512;3.6327,9.2138,-.2298;3.6862,10.6561,.0206;4.9128,11.3383,.172;7.4146,8.4771,-.2452;6.1555,9.2411,-.3777;6.1519,10.6473,.0486;7.3602,11.316,.2301;9.8352,8.4553,-.1661;8.6211,9.2227,.0467;8.611,10.5924,.1628;9.8558,11.3111,.1914;12.3204,8.4517,.038;11.1092,9.1982,-.2874;11.0791,10.6432,-.0075;12.2815,11.3464,.0761;14.7923,8.492,.0858;13.5551,9.1283,-.2528;13.5341,10.6928,-.2673;14.7723,11.3779,.0133;17.2127,8.554,.157;15.9841,9.2334,.0676;15.9858,10.6623,.0204;17.2208,11.3373,.112;19.6594,8.5095,.3511;18.4234,9.2285,.2691;18.4265,10.6535,.2666;19.6692,11.3626,.266;-.0079,12.7566,-.0089;-1.2086,13.498,.1224;-1.2264,14.9027,.0246;-.016,15.6322,-.3498;2.4927,12.7549,.0939;1.2592,13.4452,-.2717;1.2793,14.9171,-.3629;2.4885,15.6249,.0693;4.9124,12.7501,.3374;3.6892,13.4666,.2465;3.6835,14.904,.2472;4.9139,15.6034,.3381;7.3718,12.739,.3844;6.1468,13.4561,.406;6.1529,14.8748,.3616;7.3797,15.5481,.2318;9.8468,12.7225,.274;8.5999,13.442,.3256;8.5828,14.8438,.2066;9.8047,15.5692,-.175;12.2902,12.7407,.2874;11.062,13.4163,.2486;11.0921,14.8263,-.1088;12.3332,15.5622,.0292;14.7251,12.7757,.1925;13.5249,13.4668,.29;13.5202,14.9031,.2321;14.7694,15.6344,.3019;17.2474,12.7784,-.0914;15.9582,13.526,-.0246;15.9933,14.9435,.3113;17.2181,15.6236,.3647;19.6796,12.7847,.2381;18.4745,13.5057,.2016;18.4597,14.9011,.2834;19.6885,15.6114,.2234;.0011,17.0996,-.1394;-1.2309,17.766,.2629;-1.2144,19.1773,.3065;.0234,19.8711,.2207;2.4763,17.0282,.2114;1.2695,17.7695,.134;1.2661,19.1512,.2326;2.5066,19.8646,.2472;4.9041,17.0058,.3061;3.7064,17.7324,.341;3.7213,19.159,.2923;4.9487,19.8788,.193;7.3998,16.9775,-.1017;6.1237,17.7301,-.0199;6.1661,19.1767,.1599;7.3844,19.8553,.0977;9.8491,17.0293,.0007;8.6432,17.7335,.0637;8.6309,19.1314,.0951;9.8615,19.8324,.1271;12.3055,16.9828,-.2983;11.0612,17.716,-.0561;11.0823,19.1183,.0688;12.3119,19.8487,.0949;14.7904,17.0308,.2255;13.5897,17.7406,-.1878;13.5427,19.1776,.0341;14.7536,19.8752,.0419;17.2246,17.0408,.4251;15.9997,17.7451,.3237;16.0025,19.1605,.1356;17.2143,19.8393,.0869;19.6854,17.0473,.3169;18.4532,17.7542,.4083;18.4458,19.165,.2872;19.6744,19.8854,.2349;-.1185,16.5193,-1.4884;6.6773,17.31,-1.3198;13.0511,17.3478,-1.4925;1.3891,14.1168,-1.5719;10.4201,15.0934,-1.4016;16.5865,13.2203,-1.311;1.1634,9.7918,-1.3566;6.8913,8.8894,-1.5713;13.5244,9.906,-1.4671;4.1147,8.7642,-1.5409;10.4298,8.7341,-1.4866;17.8896,6.7623,-1.3041;-1.7735,2.606,-1.5509;5.4899,2.6355,-1.4976;13.9653,2.6434,-1.3392;1.3015,1.4828,-1.4219;8.7715,1.5178,-1.4037;16.5995,.267,-1.5822;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="133">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.571069015579e-2" y3="-1.720332529997e-2" z3="3.712614080569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187457579887e0" y3="6.903357246115e-1" z3="-7.265723508543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153163172132e0" y3="2.135609842402e0" z3="-3.293140583183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.482855903791e-2" y3="2.886541570516e0" z3="6.104397777426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519452320532e0" y3="-6.041269537655e-3" z3="7.606099415010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273822021123e0" y3="6.816724093376e-1" z3="-2.142893823730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281751409320e0" y3="2.190288353611e0" z3="-1.356650085900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518871560329e0" y3="2.865676396939e0" z3="1.925619050302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955623980513e0" y3="1.914372688728e-2" z3="3.891024680405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714629738909e0" y3="7.212156997785e-1" z3="9.323374662784e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691322111152e0" y3="2.142547058053e0" z3="3.789375407591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906441487257e0" y3="2.892797592499e0" z3="-1.798018046734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379941290476e0" y3="-1.193251644191e-2" z3="-4.476821306175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184044342775e0" y3="6.925790626830e-1" z3="-1.215594119301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210361518376e0" y3="2.145372688342e0" z3="-3.500189189255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405025821561e0" y3="2.879035389084e0" z3="2.790656425290e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880789774883e0" y3="-1.751598345714e-2" z3="1.123693700315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649960346527e0" y3="6.859122713668e-1" z3="-2.230463136468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662755833885e0" y3="2.192118571546e0" z3="-1.005918669950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865998929755e0" y3="2.857305766680e0" z3="3.638193899505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230129563550e1" y3="-1.019776176151e-2" z3="1.990947615229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106587026959e1" y3="7.035334664756e-1" z3="2.149732920234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106714429256e1" y3="2.141828575665e0" z3="3.519449754395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227599122989e1" y3="2.862532102184e0" z3="3.975697518285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471799319563e1" y3="1.419701991908e-2" z3="-4.397602420693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351402948606e1" y3="6.930183812057e-1" z3="8.834246409337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347336727669e1" y3="2.150943294650e0" z3="-5.265003293863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474866031353e1" y3="2.900420219620e0" z3="-1.045275541933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724593776095e1" y3="-2.579885337949e-2" z3="-3.163329306699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594254949456e1" y3="7.388506434771e-1" z3="-3.831395620092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599669241313e1" y3="2.165225436023e0" z3="-1.172086363451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719655351204e1" y3="2.833114939743e0" z3="-5.063079856450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969799733888e1" y3="2.096982087394e-2" z3="3.044179448358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847161054110e1" y3="7.375111728480e-1" z3="-1.085603348621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842826233462e1" y3="2.113722137660e0" z3="-1.283122310318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966059287178e1" y3="2.874128848745e0" z3="-2.785556394025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.553542792277e-2" y3="4.242619294014e0" z3="3.172963670303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234682104870e0" y3="4.953057240681e0" z3="3.393647204902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231389408492e0" y3="6.380010659950e0" z3="4.929387605891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.258769069572e-3" y3="7.090391798691e0" z3="5.151667245152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498091818409e0" y3="4.272817856538e0" z3="3.837760898018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255010746679e0" y3="4.974730186321e0" z3="4.429003681183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.241071706263e0" y3="6.373006024545e0" z3="4.894030260543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473250821361e0" y3="7.110207321405e0" z3="3.757833765631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937444178337e0" y3="4.288763791639e0" z3="2.180450260092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720651588849e0" y3="4.981371516932e0" z3="3.898885666135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728962146085e0" y3="6.402761243302e0" z3="3.241057887176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924027739479e0" y3="7.072979382180e0" z3="7.907914110727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388490056612e0" y3="4.241551395555e0" z3="2.545762086378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152227288619e0" y3="4.964503622487e0" z3="2.488465226464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164710018467e0" y3="6.386160780883e0" z3="1.687541101205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389027777764e0" y3="7.051819600897e0" z3="6.547198277033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844211299261e0" y3="4.258300539698e0" z3="5.379937843607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613514069809e0" y3="4.957703550779e0" z3="4.270923858684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608511333722e0" y3="6.363900772916e0" z3="2.912606695829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850853522573e0" y3="7.050758388351e0" z3="2.462999351931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229587418729e1" y3="4.256392205845e0" z3="5.474931289638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107241446863e1" y3="4.971636116291e0" z3="6.214737478364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105455649077e1" y3="6.391215236923e0" z3="4.778504702580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230290512292e1" y3="7.116337059767e0" z3="3.945884607808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475782465672e1" y3="4.303284853022e0" z3="2.840971172163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354528803054e1" y3="4.983385046062e0" z3="4.825883486716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354058153862e1" y3="6.397019900438e0" z3="4.838220607224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476946506258e1" y3="7.095446147419e0" z3="3.479721916717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722080230919e1" y3="4.265693062980e0" z3="7.285145623904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598735447546e1" y3="4.985561232155e0" z3="2.042124887900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597529869941e1" y3="6.385194270267e0" z3="2.316539698688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718568311711e1" y3="7.122758635572e0" z3="-8.403068835886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967753882457e1" y3="4.271483972090e0" z3="1.332878355741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843687434379e1" y3="4.937068359571e0" z3="1.413287538472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848325517376e1" y3="6.379802300204e0" z3="-2.522549780527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968620331408e1" y3="7.103198994373e0" z3="3.455259968417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.075351370195e-2" y3="8.488033325916e0" z3="3.653744651753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228895140655e0" y3="9.217537953414e0" z3="3.462198761940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231124754518e0" y3="1.065246769610e1" z3="2.405580000994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.039957109737e-2" y3="1.137670591502e1" z3="6.959116853447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450918717859e0" y3="8.476389251875e0" z3="1.945796115941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198697738955e0" y3="9.169960398050e0" z3="-1.969002264193e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222073575675e0" y3="1.064503322081e1" z3="-1.863602860698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488641569513e0" y3="1.135915574091e1" z3="3.313369375434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896302048054e0" y3="8.467770599363e0" z3="-3.511582611300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632671799315e0" y3="9.213832452297e0" z3="-2.297824601255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686231854004e0" y3="1.065608976870e1" z3="2.058498728587e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912790367863e0" y3="1.133834284441e1" z3="1.720357104950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414581383070e0" y3="8.477088733731e0" z3="-2.451714941610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155499797282e0" y3="9.241096233540e0" z3="-3.776786202421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151927795177e0" y3="1.064734060586e1" z3="4.863709505003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360231927429e0" y3="1.131595673864e1" z3="2.300830579025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835219924893e0" y3="8.455277710797e0" z3="-1.660815453920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621145720030e0" y3="9.222681091761e0" z3="4.666130591316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610995816176e0" y3="1.059242273796e1" z3="1.627951992795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855837825529e0" y3="1.131109432409e1" z3="1.913881671973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232044524868e1" y3="8.451744402003e0" z3="3.796379653518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110924557417e1" y3="9.198185783650e0" z3="-2.874059165775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107910661803e1" y3="1.064323433638e1" z3="-7.472990277951e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228153058963e1" y3="1.134644365306e1" z3="7.606889971881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479233143642e1" y3="8.492013782889e0" z3="8.576393266635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355507676279e1" y3="9.128271112071e0" z3="-2.527925825593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353413779582e1" y3="1.069283723137e1" z3="-2.673334800267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477232998585e1" y3="1.137793224555e1" z3="1.328215080226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721271773885e1" y3="8.554047882151e0" z3="1.570429226314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598412377494e1" y3="9.233362517092e0" z3="6.760152203735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598581840761e1" y3="1.066225518576e1" z3="2.037678307620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722078968545e1" y3="1.133731671882e1" z3="1.120293986033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965944704041e1" y3="8.509523246878e0" z3="3.510970914187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842335057727e1" y3="9.228489582774e0" z3="2.690969198986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842649781915e1" y3="1.065351781371e1" z3="2.665764794326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966922524232e1" y3="1.136261748816e1" z3="2.659587562213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.936135356676e-3" y3="1.275664699141e1" z3="-8.891553740297e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208555976145e0" y3="1.349798165830e1" z3="1.223986354977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226414617984e0" y3="1.490267798506e1" z3="2.464973909540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.598203323928e-2" y3="1.563222584012e1" z3="-3.498420586829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492663510595e0" y3="1.275492687652e1" z3="9.391481013617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259234517807e0" y3="1.344521648460e1" z3="-2.717160625478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279302086953e0" y3="1.491709358345e1" z3="-3.629000782633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488532969364e0" y3="1.562486506818e1" z3="6.932068336472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912366884640e0" y3="1.275011597956e1" z3="3.374186774509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689231081307e0" y3="1.346661369570e1" z3="2.464737286405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683488757979e0" y3="1.490404617523e1" z3="2.472188355562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913935458158e0" y3="1.560339104106e1" z3="3.381449320759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371834322341e0" y3="1.273895914058e1" z3="3.843836696859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146840798987e0" y3="1.345611360617e1" z3="4.060476417502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152916981316e0" y3="1.487481195367e1" z3="3.616141051641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379687972916e0" y3="1.554807137320e1" z3="2.317657111269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846818253354e0" y3="1.272246151954e1" z3="2.740081170409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599887236805e0" y3="1.344198679228e1" z3="3.256249170417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582800107366e0" y3="1.484380679154e1" z3="2.065895531462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804697946076e0" y3="1.556915852861e1" z3="-1.749898944519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229023662726e1" y3="1.274066756370e1" z3="2.873736909382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106203600125e1" y3="1.341625072196e1" z3="2.485949610210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109207951053e1" y3="1.482628207148e1" z3="-1.087789260566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233323130838e1" y3="1.556221060009e1" z3="2.915362762928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472505134944e1" y3="1.277566356661e1" z3="1.925440181677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352490189544e1" y3="1.346680286291e1" z3="2.900068568271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352023960859e1" y3="1.490308662431e1" z3="2.321228223286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476937291257e1" y3="1.563435792213e1" z3="3.019122991017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724744989107e1" y3="1.277844314248e1" z3="-9.143918639335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595822666991e1" y3="1.352598297642e1" z3="-2.460924640822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599333923631e1" y3="1.494352522112e1" z3="3.112568466082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721814944730e1" y3="1.562359312946e1" z3="3.647146515045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967959176757e1" y3="1.278472460800e1" z3="2.380545240618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847454308421e1" y3="1.350566907327e1" z3="2.016209426733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845966729522e1" y3="1.490109558872e1" z3="2.833813138343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968852270333e1" y3="1.561139425252e1" z3="2.234304974675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.092550941725e-3" y3="1.709959097718e1" z3="-1.393769468909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230895560419e0" y3="1.776599939873e1" z3="2.629073150254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214370422558e0" y3="1.917726822217e1" z3="3.064819945794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.339802925492e-2" y3="1.987106786356e1" z3="2.207081043714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476274667604e0" y3="1.702821553746e1" z3="2.114396730173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269511360921e0" y3="1.776948418153e1" z3="1.339865023140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266060016216e0" y3="1.915115632719e1" z3="2.325642824419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506645476648e0" y3="1.986458093237e1" z3="2.471559489615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904098738419e0" y3="1.700577794259e1" z3="3.061459795093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706362110749e0" y3="1.773235549603e1" z3="3.410488346322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721321357874e0" y3="1.915895988995e1" z3="2.923428820442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.948684796602e0" y3="1.987880231669e1" z3="1.929742828871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399813827020e0" y3="1.697746211593e1" z3="-1.017326797841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123664196121e0" y3="1.773014762140e1" z3="-1.985351737366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166059582157e0" y3="1.917672862249e1" z3="1.599326307247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384425667937e0" y3="1.985525297628e1" z3="9.768771325254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849107288979e0" y3="1.702927266618e1" z3="6.901182998191e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643210865977e0" y3="1.773346970258e1" z3="6.369173533199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630861474463e0" y3="1.913143675251e1" z3="9.507456646400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861521705841e0" y3="1.983238265104e1" z3="1.270790121099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230554454547e1" y3="1.698283022006e1" z3="-2.982800170993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106118769782e1" y3="1.771596838709e1" z3="-5.608324592577e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108229771330e1" y3="1.911831772748e1" z3="6.875964047920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231187692116e1" y3="1.984872388410e1" z3="9.494531990539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479037722370e1" y3="1.703075283480e1" z3="2.255303079733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358969837430e1" y3="1.774062523698e1" z3="-1.877789039699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354265947470e1" y3="1.917757640484e1" z3="3.411911056717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475359151948e1" y3="1.987524669097e1" z3="4.194095200956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722457896622e1" y3="1.704080050696e1" z3="4.250932300791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599972616978e1" y3="1.774510003464e1" z3="3.236671426387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600254678116e1" y3="1.916046853313e1" z3="1.356318554966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721425569972e1" y3="1.983930347965e1" z3="8.691216166041e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968536650522e1" y3="1.704732019222e1" z3="3.169364273725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845323416406e1" y3="1.775415869381e1" z3="4.082784319391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844583172170e1" y3="1.916500956114e1" z3="2.871535197759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967443085283e1" y3="1.988540545637e1" z3="2.348883501213e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.185418543757e-1" y3="1.651926315405e1" z3="-1.488442049029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677330002470e0" y3="1.731004243857e1" z3="-1.319772133716e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305113363363e1" y3="1.734784350672e1" z3="-1.492542755981e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389128677688e0" y3="1.411682491960e1" z3="-1.571893034114e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042010292372e1" y3="1.509340087668e1" z3="-1.401579547307e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658654588390e1" y3="1.322031083193e1" z3="-1.310964604463e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.163375795659e0" y3="9.791767540785e0" z3="-1.356643900774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.891314982126e0" y3="8.889435933062e0" z3="-1.571285483396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352440488782e1" y3="9.906019812087e0" z3="-1.467059231942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114665622911e0" y3="8.764177374673e0" z3="-1.540862830088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042984732023e1" y3="8.734132310198e0" z3="-1.486612828878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788960340218e1" y3="6.762305391836e0" z3="-1.304134356521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.773503591768e0" y3="2.605977509171e0" z3="-1.550922951159e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.489873584631e0" y3="2.635514838548e0" z3="-1.497577823632e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396528848272e1" y3="2.643358307689e0" z3="-1.339233319542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301523886945e0" y3="1.482752331107e0" z3="-1.421887460380e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771495330840e0" y3="1.517772105015e0" z3="-1.403692318840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659951594901e1" y3="2.670369421415e-1" z3="-1.582155792832e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0157,-.0172,.0371;-1.1875,.6903,-.0727;-1.1532,2.1356,-.3293;.0348,2.8865,.061;2.5195,-.006,.0761;1.2738,.6817,-.2143;1.2818,2.1903,-.1357;2.5189,2.8657,.1926;4.9556,.0191,.0389;3.7146,.7212,.0093;3.6913,2.1425,.0379;4.9064,2.8928,-.1798;7.3799,-.0119,-.0448;6.184,.6926,-.1216;6.2104,2.1454,-.35;7.405,2.879,.0279;9.8808,-.0175,.1124;8.65,.6859,-.223;8.6628,2.1921,-.1006;9.866,2.8573,.3638;12.3013,-.0102,.1991;11.0659,.7035,.215;11.0671,2.1418,.3519;12.276,2.8625,.3976;14.718,.0142,-.044;13.514,.693,.0883;13.4734,2.1509,-.0527;14.7487,2.9004,-.1045;17.2459,-.0258,-.3163;15.9425,.7389,-.3831;15.9967,2.1652,-.1172;17.1966,2.8331,-.0506;19.698,.021,.0304;18.4716,.7375,-.1086;18.4283,2.1137,-.1283;19.6606,2.8741,-.2786;.0155,4.2426,.3173;-1.2347,4.9531,.3394;-1.2314,6.38,.4929;-.0013,7.0904,.5152;2.4981,4.2728,.3838;1.255,4.9747,.4429;1.2411,6.373,.4894;2.4733,7.1102,.3758;4.9374,4.2888,.218;3.7207,4.9814,.3899;3.729,6.4028,.3241;4.924,7.073,.0791;7.3885,4.2416,.2546;6.1522,4.9645,.2488;6.1647,6.3862,.1688;7.389,7.0518,.0655;9.8442,4.2583,.538;8.6135,4.9577,.4271;8.6085,6.3639,.2913;9.8509,7.0508,.2463;12.2959,4.2564,.5475;11.0724,4.9716,.6215;11.0546,6.3912,.4779;12.3029,7.1163,.3946;14.7578,4.3033,.2841;13.5453,4.9834,.4826;13.5406,6.397,.4838;14.7695,7.0954,.348;17.2208,4.2657,.0729;15.9874,4.9856,.2042;15.9753,6.3852,.2317;17.1857,7.1228,-.084;19.6775,4.2715,.1333;18.4369,4.9371,.1413;18.4833,6.3798,-.0252;19.6862,7.1032,.3455;-.0308,8.488,.3654;-1.2289,9.2175,.3462;-1.2311,10.6525,.2406;-.0204,11.3767,.0696;2.4509,8.4764,.1946;1.1987,9.17,-.002;1.2221,10.645,-.1864;2.4886,11.3592,.0331;4.8963,8.4678,-.3512;3.6327,9.2138,-.2298;3.6862,10.6561,.0206;4.9128,11.3383,.172;7.4146,8.4771,-.2452;6.1555,9.2411,-.3777;6.1519,10.6473,.0486;7.3602,11.316,.2301;9.8352,8.4553,-.1661;8.6211,9.2227,.0467;8.611,10.5924,.1628;9.8558,11.3111,.1914;12.3204,8.4517,.038;11.1092,9.1982,-.2874;11.0791,10.6432,-.0075;12.2815,11.3464,.0761;14.7923,8.492,.0858;13.5551,9.1283,-.2528;13.5341,10.6928,-.2673;14.7723,11.3779,.0133;17.2127,8.554,.157;15.9841,9.2334,.0676;15.9858,10.6623,.0204;17.2208,11.3373,.112;19.6594,8.5095,.3511;18.4234,9.2285,.2691;18.4265,10.6535,.2666;19.6692,11.3626,.266;-.0079,12.7566,-.0089;-1.2086,13.498,.1224;-1.2264,14.9027,.0246;-.016,15.6322,-.3498;2.4927,12.7549,.0939;1.2592,13.4452,-.2717;1.2793,14.9171,-.3629;2.4885,15.6249,.0693;4.9124,12.7501,.3374;3.6892,13.4666,.2465;3.6835,14.904,.2472;4.9139,15.6034,.3381;7.3718,12.739,.3844;6.1468,13.4561,.406;6.1529,14.8748,.3616;7.3797,15.5481,.2318;9.8468,12.7225,.274;8.5999,13.442,.3256;8.5828,14.8438,.2066;9.8047,15.5692,-.175;12.2902,12.7407,.2874;11.062,13.4163,.2486;11.0921,14.8263,-.1088;12.3332,15.5622,.0292;14.7251,12.7757,.1925;13.5249,13.4668,.29;13.5202,14.9031,.2321;14.7694,15.6344,.3019;17.2474,12.7784,-.0914;15.9582,13.526,-.0246;15.9933,14.9435,.3113;17.2181,15.6236,.3647;19.6796,12.7847,.2381;18.4745,13.5057,.2016;18.4597,14.9011,.2834;19.6885,15.6114,.2234;.0011,17.0996,-.1394;-1.2309,17.766,.2629;-1.2144,19.1773,.3065;.0234,19.8711,.2207;2.4763,17.0282,.2114;1.2695,17.7695,.134;1.2661,19.1512,.2326;2.5066,19.8646,.2472;4.9041,17.0058,.3061;3.7064,17.7324,.341;3.7213,19.159,.2923;4.9487,19.8788,.193;7.3998,16.9775,-.1017;6.1237,17.7301,-.0199;6.1661,19.1767,.1599;7.3844,19.8553,.0977;9.8491,17.0293,.0007;8.6432,17.7335,.0637;8.6309,19.1314,.0951;9.8615,19.8324,.1271;12.3055,16.9828,-.2983;11.0612,17.716,-.0561;11.0823,19.1183,.0688;12.3119,19.8487,.0949;14.7904,17.0308,.2255;13.5897,17.7406,-.1878;13.5427,19.1776,.0341;14.7536,19.8752,.0419;17.2246,17.0408,.4251;15.9997,17.7451,.3237;16.0025,19.1605,.1356;17.2143,19.8393,.0869;19.6854,17.0473,.3169;18.4532,17.7542,.4083;18.4458,19.165,.2872;19.6744,19.8854,.2349;-.1185,16.5193,-1.4884;6.6773,17.31,-1.3198;13.0511,17.3478,-1.4925;1.3891,14.1168,-1.5719;10.4201,15.0934,-1.4016;16.5865,13.2203,-1.311;1.1634,9.7918,-1.3566;6.8913,8.8894,-1.5713;13.5244,9.906,-1.4671;4.1147,8.7642,-1.5409;10.4298,8.7341,-1.4866;17.8896,6.7623,-1.3041;-1.7735,2.606,-1.5509;5.4899,2.6355,-1.4976;13.9653,2.6434,-1.3392;1.3015,1.4828,-1.4219;8.7715,1.5178,-1.4037;16.5995,.267,-1.5822;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35872.1018974</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35864.3489826</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8618692</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36185.3571936</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.7047468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8314825</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.1943989</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.1744462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8117172</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.8206093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.6671557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8315793</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.8159372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.6885383</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8902908</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.3597917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.4001394</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9536538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.0104309</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9038984</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0171612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.7473190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.4490507</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0363350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.3854285</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1198537</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288034</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0488581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.7066163</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301144</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7867049</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0928852</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6883028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7572467</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288894</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5984625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5840736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294610</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5504866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5451620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303098</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5502090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5511297</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303724</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5706662</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5642115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300287</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.572402</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.688771976655e-2 8.787400687353e-3 -1.597490993503e-2 6.271633774657e-2 3.748964477811e-2 8.695335789197e-4 4.186033064311e-3 -1.961038858407e-2 -5.542821101444e-3 -5.814180604476e-3 3.752488569939e-2 5.999288476738e-4 4.194759532234e-2 3.552672121394e-2 -4.967250947442e-3 1.460888883840e-2 8.221126780139e-3 -4.495242711971e-2 1.425179417481e-2 2.643281563578e-2 1.427725479629e-2 -4.957618834856e-2 5.224334323674e-2 -2.433815773199e-2 -1.038465854966e-3 -1.218485094776e-2 -1.416465644256e-2 -8.412888308286e-2 -4.449861826148e-2 2.208580278221e-2 -1.469351037115e-2 1.796990339898e-2 -4.794525972526e-2 4.842847061979e-2 -3.876621681399e-2 -4.595668347336e-2 -2.645247799518e-2 2.247100796625e-2 3.710401976804e-3 9.545634484415e-4 -3.380523688865e-3 2.173936251402e-2 -3.995025595225e-2 2.451719154130e-2 1.131641565217e-2 -3.786874923838e-2 -3.061247440201e-2 1.969795572668e-4 4.637129173779e-2 7.068546198405e-2 
-2.192288241850e-2 4.015506961479e-2 2.305780216916e-2 -3.283364582000e-2 3.232524783423e-2 3.527824485296e-3 8.705729404928e-2 6.610055856698e-3 -4.488994612384e-2 -6.150691256725e-3 -4.901607991649e-2 6.388449397323e-3 1.217828943144e-2 3.425159523169e-3 -5.009778965941e-2 1.993706843310e-3 -1.233504232967e-1 -3.170861847561e-2 1.537187050392e-3 6.824477057416e-2 5.295234128700e-3 -4.760105949287e-3 2.330715770124e-2 -1.510243628157e-2 4.962919946038e-3 5.470441240808e-2 -1.027938312585e-2 6.466707319641e-2 2.476815241619e-2 7.841285030109e-2 -1.894971874506e-2 -8.109470589714e-2 3.207616010546e-2 -4.145105803937e-2 6.907885222703e-2 -6.085434284486e-2 3.337738498095e-2 -5.515173080837e-2 1.077375270762e-2 1.303644174294e-2 4.091537712619e-2 1.701309216494e-2 1.671213237783e-2 -5.326026912948e-2 1.514730610917e-2 2.222140597299e-2 -4.963833919487e-2 2.011927572716e-2 -1.346857712922e-2 -6.350940928144e-2 -7.561956231051e-3 -2.718081632175e-2 4.632844773189e-2 -2.278638746109e-2 -1.352138402233e-2 
-1.864748068088e-3 8.873836243597e-3 -1.182682193640e-2 -3.547830397318e-2 -6.979988445857e-2 -1.412027528097e-2 1.734943926380e-2 6.212036801311e-2 -7.887656108749e-3 3.606442042807e-2 2.395625769743e-2 -3.305325271025e-2 -1.021895325061e-1 -1.303040225463e-2 1.664568920114e-2 -1.755115838598e-2 -1.860136052554e-2 -3.479486932168e-2 3.214296949379e-2 4.374513663748e-2 3.234817115318e-2 4.585486752699e-2 3.678328287518e-2 8.633628446478e-2 1.877510388157e-2 -1.696237362223e-2 1.364704118062e-2 -3.364116388022e-2 3.405183977754e-3 1.950153091319e-2 5.255142430095e-3 -3.077535777950e-2 -1.118211706087e-2 -4.822849799474e-2 -8.896933932211e-5 3.701807771144e-2 1.134709760688e-1 -3.829470764142e-2 -1.677928738239e-2 -1.221150192040e-3 -1.257283711648e-2 -1.242439531182e-2 -8.420950886250e-4 6.395830502188e-2 -3.598706158596e-3 -1.055544388943e-1 -3.752892760952e-2 -1.124206296305e-3 2.662618952652e-2 2.230012178054e-2 3.234686221130e-2 2.010087453271e-2 -3.616888054506e-2 -1.959033122352e-2 2.340082824563e-2 
9.340038218356e-2 -1.625430063674e-2 5.913164441973e-2 -9.790668118785e-2 1.513830470163e-2 -1.090501433999e-1 1.929255887587e-2 3.541748138517e-2 5.362898315576e-2 -5.026665177744e-3 -4.475210697535e-2 -3.606789580743e-2 2.756203845188e-2 -1.654780724499e-2 7.651299068304e-2 -1.009229541950e-2 2.326016390212e-2 1.276045007054e-3 2.494513204267e-2 -3.231389897644e-3 -2.596173226587e-2 -4.995955592486e-3 -2.426959791000e-2 9.562274835235e-3 -5.225392579572e-3 -4.479742357683e-2 -6.581102305265e-3 -8.245402065224e-3 1.444950812061e-2 3.649947737095e-3 1.985075093913e-2 3.427339617346e-3 4.368243339667e-2 1.117910266706e-2 -3.097155124214e-3 -4.472005901082e-2 1.161893349704e-2 3.337066965662e-2 3.213994070026e-2 3.639552761471e-2 -7.528330585994e-3 -1.413029534168e-2 -1.437530534418e-2 2.045496154334e-2 3.201581582578e-2 -6.860686646600e-2 -1.430747587945e-2 -5.479741224259e-2 -4.966682591383e-2 4.597594594856e-2 1.535007553467e-3 1.509681043942e-2 -2.649964575533e-2 -1.943246066165e-2 2.319004793053e-2 
-4.853756559990e-2 6.976949278188e-2 5.885343129282e-3 1.819757320517e-2 -5.698606643676e-2 6.951844043476e-2 1.368370907422e-2 5.229451396108e-2 2.508365617499e-2 1.172266345749e-2 -1.010429816400e-1 -3.107156733571e-3 -5.376536448208e-3 -3.889085019524e-2 -3.270249753657e-2 -5.318866070120e-3 2.850333196135e-2 -5.754836271056e-2 -2.625177244533e-4 -6.051478347713e-2 1.246202492789e-2 -1.170399461874e-2 8.297589355327e-2 7.843916360765e-3 -2.357904353106e-2 3.643411533513e-2 -3.823141670456e-2 -5.056532894174e-2 -1.448080513456e-2 -8.641508100176e-3 -1.685566424588e-2 -2.574062829811e-2 7.280723547586e-2 -8.205207267019e-3 6.914390365908e-2 -7.036700095716e-2 -8.439093694818e-3 1.235044993326e-2 6.772072135752e-2 9.180259638203e-3 3.383841877583e-4 6.501028566329e-2 2.252406633132e-2 -6.233054008473e-2 2.151553971748e-2 -2.287379956340e-2 2.692506533606e-2 -3.086534934270e-2 -4.260039556782e-2 7.130790802489e-2 1.385939860031e-2 1.143834245983e-2 -5.429029030849e-2 -2.971051159429e-2 -1.170966966429e-2 
-1.658064701338e-3 -1.087106862034e-2 -2.941479033200e-2 4.754322320003e-3 -1.293461852164e-2 -2.279144103794e-2 7.469515178438e-3 -1.065236818566e-2 3.011473996413e-2 -2.237811219948e-2 -1.052411509093e-2 -2.770316927521e-2 3.791718804491e-2 2.847636417895e-2 3.756802819998e-2 -1.168184908540e-2 1.185278691747e-2 -1.489195460796e-2 2.699697383040e-2 2.059828260282e-2 1.998433180636e-2 -7.658358932580e-3 -3.247865136360e-2 1.571224766803e-2 -1.280792339118e-3 7.862748550392e-3 1.222674264321e-2 -3.314878561990e-2 8.632474843429e-3 -8.183669676166e-3 -3.309132395235e-2 6.096223977036e-2 3.143500684155e-2 -1.071895618774e-3 -2.735662896122e-3 5.233546397496e-2 -5.256188274737e-2 2.365490959043e-2 -1.255171845737e-2 1.014177472799e-1 4.328218656849e-4 -2.559520509962e-3 2.978252372573e-3 9.133144641851e-3 1.985088655195e-3 7.765114157634e-2 -2.815555778264e-2 4.163754723706e-2 -6.159630802875e-2 -7.358130452284e-3 3.749381572958e-4 5.147359378781e-2 -9.605880044973e-2 2.534322751301e-2 1.621195734436e-2 
-2.634801051436e-2 -3.379683947009e-3 3.990466539132e-2 -8.897203658423e-2 -2.139950655728e-2 -1.026800452162e-1 5.612730342295e-2 3.414814426526e-2 -2.628509135728e-2 5.243690556244e-2 3.039041645258e-2 -4.962044763423e-3 -1.166981453917e-3 1.244645939929e-2 -2.813872174549e-2 -7.510002506779e-2 -1.877674520852e-2 5.285236407805e-2 7.311663621307e-2 -3.131528640040e-2 1.231746130718e-1 3.586778451837e-2 2.497689833977e-2 -1.269508765062e-1 8.369104640898e-2 -2.518369993342e-2 8.090097781228e-2 -5.198085721503e-2 -1.722732020667e-2 -1.034621791899e-1 -1.043579358073e-2 -1.704606962018e-2 4.186432611746e-2 -7.151951082962e-3 5.136658717295e-4 7.107878909231e-3 -8.400686909623e-3 -5.243519618243e-2 6.841810024439e-2 8.078190014641e-3 -1.125232575759e-3 -5.680983988590e-2 1.556832615675e-2 4.728357396980e-2 -1.091704858215e-2 4.719503257786e-2 2.171743641090e-2 -5.766797913559e-2 3.582617764109e-3 -3.240473263108e-2 -2.360399194341e-2 2.397381747571e-2 -3.838962084859e-2 4.224877901671e-2 7.231760617707e-3 
2.942532235809e-2 2.665419459249e-2 -4.377707696272e-3 5.726782702000e-4 5.016067334682e-2 -6.429690254164e-2 -1.785778131051e-2 7.237691367258e-2 1.646086968784e-2 1.629373454258e-2 -8.401987992881e-2 1.020219487799e-2 2.402670876901e-2 2.669990332502e-2 7.495555208901e-2 1.089319615026e-2 1.207974660153e-1 -2.892482102916e-2 -3.076640823908e-2 -5.655390303334e-2 4.589385281603e-2 -2.169678652578e-2 3.382747166650e-2 -3.580251941103e-2 1.250042349053e-2 -3.760155328752e-2 -4.010987045202e-2 -1.110412782954e-2 5.096314861117e-3 -2.587688095098e-2 2.608239502747e-2 7.455210497969e-3 1.537662889584e-2 -1.111027864938e-4 5.203567276089e-2 2.148162284965e-2 9.192829422704e-5 -5.618955540880e-2 -6.540057946585e-2 -4.088725983857e-4 -1.943719353853e-2 1.297586555383e-1 -1.622077935448e-2 1.090293839688e-2 -7.001472945301e-2 3.183832858245e-2 2.529712346736e-2 9.615077001651e-2 8.179605386805e-3 4.107033191041e-2 -1.808113140699e-2 1.488228147053e-2 4.595677646465e-2 -1.784516153462e-2 3.870016976544e-2 
5.879334235204e-3 9.238914277765e-3 5.475841566193e-3 -3.258824638557e-2 -2.317833188660e-2 -1.158572535710e-2 -2.510462277531e-3 1.401226356903e-2 -1.680942312034e-2 -2.395938476254e-2 -5.400809712690e-2 -1.248637709844e-2 -4.684811559809e-2 -3.051645048277e-3 1.630137832661e-2 1.261486725754e-2 2.262727252259e-2 2.874942690146e-2 -1.015222558245e-2 1.421927464673e-2 2.138018716271e-2 2.502889029001e-2 -7.366983152416e-3 -1.493031287502e-2 -2.657472946191e-2 -6.807735060753e-2 -4.031245500518e-3 2.323382552723e-3 1.716038630549e-2 1.366719683326e-3 1.217198748538e-2 -5.418273107741e-2 5.529744451209e-2 -1.738629662467e-3 -1.825753127190e-3 -2.264535155830e-2 1.048566237153e-2 3.654542379518e-2 -2.780380050815e-2 -6.196110135185e-2 -1.017029779184e-2 -2.316056068616e-2 6.641384370698e-2 -7.129669652250e-2 1.980209700120e-4 -3.747995967343e-3 -1.342321065152e-2 -1.988771091463e-2 -3.869300760829e-3 -5.933884416246e-2 1.817030735774e-2 -2.175702037849e-2 1.437121102908e-2 1.106282909625e-2 9.875158717753e-3 
-1.831217224081e-2 -2.063327449048e-2 -8.054287418789e-3 1.006517924564e-2 3.456384735176e-2 5.288131676004e-3 3.292109634325e-3 -1.009711475208e-4 -2.219491397050e-2 6.708036015064e-2 3.129339335995e-2 -2.153049080976e-2 -7.202107661097e-2 3.267336821145e-2 9.787717296538e-2 -1.275465120505e-2 5.706055406167e-3 -1.066458204181e-1 -1.561046265800e-2 -2.571936773685e-2 3.315809102232e-2 7.776033661237e-2 2.843708476196e-2 3.911779488585e-2 9.621072011461e-3 -3.430516842891e-2 5.041745256870e-2 -2.019100687068e-2 -2.599812165677e-2 -1.306776665319e-1 4.268282222041e-3 -1.791020646482e-2 3.514916455986e-2 5.531157938654e-2 -2.024594640469e-2 3.766953194743e-2 6.988872006662e-3 -2.407664196693e-2 8.345107887717e-3 3.029699808735e-2 2.626587387866e-2 1.884985636160e-2 2.563529639018e-2 -1.504304174960e-4 -1.933371613822e-3 7.827391147742e-3 2.494330000903e-2 9.204482560845e-3 -3.926408927513e-2 6.777083133345e-3 -2.750644953992e-2 -2.776683042050e-2 -9.673194488464e-3 5.567261250624e-3 -1.932019253044e-2 
8.918741290044e-3 -1.786568366366e-2 -2.234275786899e-2 1.880239884259e-2 2.086894545991e-2 5.165458342284e-3 6.335047601999e-2 3.384638788809e-3 8.217536480939e-3 1.503084919550e-2 -3.193423076712e-2 4.893886173188e-2 1.564210564089e-2 1.072215616499e-2 -8.819739387623e-3 -2.942742614294e-2 3.197656399930e-2 -5.615864298444e-4 5.943796493909e-3 -1.071680733679e-2 -2.272889108679e-2 -4.507814263363e-2 -1.765038825587e-2 -3.652966853570e-2 3.382958934985e-2 1.298623324744e-2 -5.327329163059e-4 -3.183893756303e-3 -2.410956797477e-2 -2.365276559451e-2 -2.445919122781e-3 -2.299639666632e-2 2.399731875659e-2 3.672830574189e-2 3.218738172960e-2 -6.182616852369e-3 -1.254521278555e-2 -1.353217422599e-2 -3.507070232741e-2 -1.779757960204e-2 -3.391962318244e-2 -3.602202441983e-2 1.315002191106e-2 -2.904289534261e-2 -2.063205936390e-2 2.222266558587e-2 -3.602721969169e-2 -3.759523886514e-2 -6.109661736169e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.689888219862e-3 6.909867421906e-2 9.813628203889e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.306776665319e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.833694178843e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.306776665319e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017391035129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948021079660e-1 5.088960398776e-1 4.633122363210e-1 7.550460515118e-1 4.552645276552e-1 5.028804052041e-1 1.848205995136e-1 4.884069927981e-1 4.918224934643e-2 3.239787682798e-2 5.682625326962e-3 3.100857959075e-2 4.569074318944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021104146608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009599127088e-1 5.047836343481e-1 4.682321365929e-1 7.615398943718e-1 4.563233317905e-1 4.738132678924e-1 1.835113486031e-1 5.095769081382e-1 4.625177298429e-2 2.653372871535e-2 5.540125340535e-3 3.520664530208e-2 4.883143982020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988116005720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885271837496e-1 5.866905071144e-1 3.917404959335e-1 5.785730273202e-1 4.004248642226e-1 5.377261531083e-1 3.050110134141e-1 5.106915092785e-1 4.944854280197e-2 6.417660684213e-2 6.267733292883e-2 5.671640034204e-2 5.571236866390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034013474209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152521354431e-1 4.990410244107e-1 4.681981019184e-1 7.566812443555e-1 4.913060315884e-1 4.961672542581e-1 1.915173231389e-1 4.565787719611e-1 4.819863200823e-2 2.892826192757e-2 1.175795196304e-2 2.550760672309e-2 4.487913451294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013036994672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948054006525e-1 5.094896959122e-1 4.517376620299e-1 7.596766584737e-1 4.582361130370e-1 5.061289013324e-1 1.849683408723e-1 4.872240365922e-1 4.782944611876e-2 3.148764110244e-2 5.768377340950e-3 2.910169357537e-2 4.658302763253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993763447615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979962116136e-1 5.825783438799e-1 3.966124516189e-1 5.941723845183e-1 3.958981051363e-1 4.939932302050e-1 2.917983283486e-1 5.563715178479e-1 5.678142204897e-2 5.711345228534e-2 5.895721176003e-2 6.180784006952e-2 4.968294828280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982663550360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964202369849e-1 5.849080578784e-1 3.989714901268e-1 5.787272481951e-1 3.871863959043e-1 5.023153776928e-1 2.882399077103e-1 5.636576339454e-1 5.284434038109e-2 4.938167545809e-2 6.577163937374e-2 6.453444017091e-2 4.970510653770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018753973162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896584221905e-1 5.111701029758e-1 4.592893158664e-1 7.626911008248e-1 4.625335456491e-1 4.960399019761e-1 1.893134182927e-1 4.842173140414e-1 4.765603425640e-2 3.193632383146e-2 6.782537068869e-3 3.046733994489e-2 4.699861624324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989277483769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782865902599e-1 5.186450024783e-1 4.539412988979e-1 7.507349031663e-1 4.326662051108e-1 4.992449205337e-1 1.811329487667e-1 5.118017318460e-1 4.725776600103e-2 3.112657057000e-2 3.559949801670e-3 3.409703758228e-2 4.678255875443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997877270009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750629898306e-1 5.208972428977e-1 4.430672523150e-1 7.509656019739e-1 4.512501615094e-1 5.046842716144e-1 1.807315940852e-1 5.031880722550e-1 4.668653661610e-2 3.512937948978e-2 3.344784476721e-3 3.433036653119e-2 4.853901641409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008345930713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929560569784e-1 5.112337400458e-1 4.285823567632e-1 7.436616553499e-1 4.730593508863e-1 5.171110574683e-1 1.909383268580e-1 4.848010624138e-1 4.645808472901e-2 3.496636415045e-2 6.986937449575e-3 2.842848381241e-2 4.916245380789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973445673644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930195937017e-1 5.847084959013e-1 4.018395583218e-1 5.662241060014e-1 3.884116872965e-1 5.435318714389e-1 2.973389401159e-1 5.209324776957e-1 4.898666681705e-2 5.769102849754e-2 6.978249833608e-2 5.067794115333e-2 5.030080836632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019635982137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968194844709e-1 5.068370294460e-1 4.612135461887e-1 7.685412514819e-1 4.518009762820e-1 4.999151688908e-1 1.799376868271e-1 4.925528128794e-1 4.835982061976e-2 3.199234127114e-2 4.176085125293e-3 3.055636136855e-2 4.693341728531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018772705966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994156490426e-1 5.059403118250e-1 4.654853801106e-1 7.575973475042e-1 4.610221089067e-1 4.754087734603e-1 1.842620629786e-1 5.077298693964e-1 4.521320416194e-2 2.723521976983e-2 5.148909742191e-3 3.557373846240e-2 4.874013060527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996556216413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914820824119e-1 5.831993955925e-1 3.948645775498e-1 5.995063862500e-1 4.042383701973e-1 5.333115711752e-1 3.016666889294e-1 4.992044054754e-1 5.137408833829e-2 6.249910864909e-2 5.715993983058e-2 6.014086767588e-2 5.790873433729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033868876712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149102650459e-1 4.983665511543e-1 4.656969121583e-1 7.593840669254e-1 4.767287489471e-1 4.971881979544e-1 1.944941414972e-1 4.667836785625e-1 4.804738870226e-2 2.966731725071e-2 1.047249349047e-2 2.596287496602e-2 4.616624005793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013525998962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949957488199e-1 5.100080226980e-1 4.536894236888e-1 7.566416095279e-1 4.683602669060e-1 5.054264801762e-1 1.835460132434e-1 4.796879873593e-1 4.737208503816e-2 3.299915994144e-2 5.700541905658e-3 2.848208661025e-2 4.661657304704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990883992731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967108495639e-1 5.829397312233e-1 3.888446852402e-1 6.005609513968e-1 3.963843013788e-1 4.973473858927e-1 2.908501533035e-1 5.536993154268e-1 5.797066879850e-2 5.827243914032e-2 5.655569292766e-2 6.054331121498e-2 5.020450722329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980739626458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951053604885e-1 5.840946707297e-1 4.079221142787e-1 5.639490530224e-1 3.944285411035e-1 4.977195083328e-1 2.990324942449e-1 5.570838240150e-1 5.136911817741e-2 4.740549596993e-2 6.922027033675e-2 6.486067935077e-2 4.854849640781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012904316132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920130718082e-1 5.105234498464e-1 4.625913557707e-1 7.470268928502e-1 4.678118267772e-1 4.963879874669e-1 1.977490173365e-1 4.773535223408e-1 4.760285481765e-2 3.056641956317e-2 8.500457276542e-3 2.909864756642e-2 4.567881271150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998074056395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782066525563e-1 5.186210793626e-1 4.475090980141e-1 7.602978427405e-1 4.444436465760e-1 5.065186180943e-1 1.747015598929e-1 5.036209549583e-1 4.795258106145e-2 3.239073616427e-2 2.048131924653e-3 3.482536729865e-2 4.693778775111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999764640132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833467213098e-1 5.159951230095e-1 4.452644542336e-1 7.554193162126e-1 4.516063789693e-1 4.986575007497e-1 1.790817030553e-1 5.048140847276e-1 4.556974646545e-2 3.331280925738e-2 3.251048478350e-3 3.475152355088e-2 4.869423011308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994532074534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783964602371e-1 5.193635062679e-1 4.392716976227e-1 7.481119885388e-1 4.480973092495e-1 5.041338098322e-1 1.813275033700e-1 5.084092806437e-1 4.546207352652e-2 3.301342306791e-2 3.180630633721e-3 3.557327330415e-2 5.019111823977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016381735713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944010469967e-1 5.099520466722e-1 4.541068564612e-1 7.543406640565e-1 4.887701464329e-1 5.009986377266e-1 1.883465383854e-1 4.654890743193e-1 4.666071999720e-2 3.181972215644e-2 8.193197594095e-3 2.703162431580e-2 4.627146059820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010843644457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971228382901e-1 5.082563316951e-1 4.509642517258e-1 7.429802733914e-1 4.695523749156e-1 5.020169849326e-1 1.914185366451e-1 4.860587859940e-1 4.684216439021e-2 3.389796880406e-2 6.686889029247e-3 2.786173637923e-2 4.718450826408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023197191704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979813092185e-1 5.057982493642e-1 4.619933939278e-1 7.731969193462e-1 4.531776827529e-1 4.808788300713e-1 1.780978118599e-1 5.096938067455e-1 4.664378769186e-2 2.675600112191e-2 4.515884020084e-3 3.523645882459e-2 4.922705675949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984784837788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923910563343e-1 5.882504096597e-1 3.832628654445e-1 5.666969998207e-1 4.205819654335e-1 5.444303212120e-1 2.974394416027e-1 5.093254189738e-1 4.742515234566e-2 6.429831505123e-2 6.631985249492e-2 5.085266104593e-2 5.351037836937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972377755549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887649586095e-1 5.903376124262e-1 4.001266446109e-1 5.913059827946e-1 3.659931442458e-1 5.432420447778e-1 2.827818687728e-1 5.309071367716e-1 5.222044690980e-2 5.371073135947e-2 5.576692887101e-2 6.500864815260e-2 5.221160724681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983198692781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988875268774e-1 5.806800446263e-1 4.002664017891e-1 5.831466362249e-1 4.007510266592e-1 5.367848747356e-1 2.953718703612e-1 5.091892467525e-1 4.963980728228e-2 5.785773804727e-2 6.555362523021e-2 5.356365559216e-2 5.150623860299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992446492448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929520042179e-1 5.821577230684e-1 3.981585485236e-1 5.906221306995e-1 4.004360648836e-1 5.336155951053e-1 3.005767647232e-1 5.082842187971e-1 5.083721977806e-2 6.396126541840e-2 5.980682293483e-2 5.598239311832e-2 5.505574117983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033657386539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153287045498e-1 4.973852396848e-1 4.642576553065e-1 7.781078478783e-1 4.625709003230e-1 4.772888581454e-1 1.754893411976e-1 5.028967563317e-1 4.706444002572e-2 2.676675689566e-2 6.183222390935e-3 3.194665092780e-2 4.837101288155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000974875396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759943102252e-1 5.177357062421e-1 4.463036961651e-1 7.542922422834e-1 4.462361531312e-1 4.987435541203e-1 1.829160793491e-1 5.095234119846e-1 4.641213175632e-2 3.417173455568e-2 2.416132824055e-3 3.786194569772e-2 4.836777706163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994660301538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778119280606e-1 5.179114112180e-1 4.543866302976e-1 7.481851599826e-1 4.363591379258e-1 4.973606115418e-1 1.844285567697e-1 5.116365005089e-1 4.721578456170e-2 3.270851202943e-2 3.793361254538e-3 3.588242871305e-2 4.698027867389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012609118071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926598688710e-1 5.103171884613e-1 4.406384907987e-1 7.560532258807e-1 4.703533102203e-1 5.161643842143e-1 1.846625884845e-1 4.783231886371e-1 4.964498595004e-2 3.503471827626e-2 5.358860605387e-3 2.759861860576e-2 4.579968906565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010206672180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957539185946e-1 5.087979693126e-1 4.426998198039e-1 7.579657359092e-1 4.619304541081e-1 5.150535311382e-1 1.815160412971e-1 4.836371878610e-1 4.989944695993e-2 3.372280651029e-2 4.891651514727e-3 2.875284557200e-2 4.558526359863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972722129216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892829714290e-1 5.870610296848e-1 3.994539252114e-1 5.766155217707e-1 3.823822028992e-1 5.403122719625e-1 2.946640430553e-1 5.254467837228e-1 5.068562285347e-2 5.699766315131e-2 6.358364853371e-2 5.498615638718e-2 5.125028855436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995811978832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803597257065e-1 5.163288805336e-1 4.593836654412e-1 7.512959445878e-1 4.457760421885e-1 4.953354729989e-1 1.864044035384e-1 4.955902077472e-1 4.830111020728e-2 3.485757820243e-2 4.345078422568e-3 3.253742678227e-2 4.529644247554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997554764071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824334619304e-1 5.155224796673e-1 4.487660020800e-1 7.590903155572e-1 4.533049648887e-1 4.949554780990e-1 1.802974709023e-1 5.001571300182e-1 4.639851647693e-2 3.193489651393e-2 4.093530457726e-3 3.368594599489e-2 4.691457148454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000376552599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793987190605e-1 5.182740249404e-1 4.489117975565e-1 7.605769352672e-1 4.578310944125e-1 4.986764870067e-1 1.752115126735e-1 4.966553258942e-1 4.643089688792e-2 3.428951606877e-2 2.519051042354e-3 3.370008250542e-2 4.790110928349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996306438632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824585183913e-1 5.166282956506e-1 4.541289503045e-1 7.622479301367e-1 4.418208019732e-1 4.981897102763e-1 1.730507725598e-1 5.036242394156e-1 4.765018220339e-2 3.511716309384e-2 1.973559536566e-3 3.281291322144e-2 4.660340186856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000922452257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829059391454e-1 5.150286973845e-1 4.507072870942e-1 7.677040672802e-1 4.476660108568e-1 4.946035659960e-1 1.734126745251e-1 5.040109200958e-1 4.613405342850e-2 3.492402306654e-2 2.576634224633e-3 3.349503531061e-2 4.775354384837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998094626020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859398520868e-1 5.143567931124e-1 4.506578294234e-1 7.660487505645e-1 4.506582572136e-1 5.051918628223e-1 1.671190253703e-1 4.943559642453e-1 4.844699214321e-2 3.551966134894e-2 2.211516062534e-3 3.235740608028e-2 4.523071554632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000158167307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863837918463e-1 5.136993800063e-1 4.452349104757e-1 7.691371217853e-1 4.536944902851e-1 5.080831257743e-1 1.684348052491e-1 4.922040531344e-1 4.861340282691e-2 3.574129539276e-2 1.895736665888e-3 3.176904864566e-2 4.526700521940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992207669082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796298436045e-1 5.171410136433e-1 4.514930117978e-1 7.479252042241e-1 4.453663174613e-1 5.033267492734e-1 1.870593352622e-1 4.952479122900e-1 4.892008680731e-2 3.555574668925e-2 3.400584574363e-3 3.159865576125e-2 4.554320769286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012891001925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907423343223e-1 5.108342096403e-1 4.786420905730e-1 7.453873880043e-1 4.399338075708e-1 4.658283582697e-1 1.966733023043e-1 5.227317969179e-1 4.563339782551e-2 2.480515906109e-2 7.661819242479e-3 3.571782987172e-2 4.829950832124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999952048381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777017387640e-1 5.182873388430e-1 4.459711818495e-1 7.610711438127e-1 4.472380653409e-1 5.024783612421e-1 1.761357279005e-1 5.048221124439e-1 4.726173040415e-2 3.342339277111e-2 2.244278949208e-3 3.583823335626e-2 4.747874270365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992951315651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800622532366e-1 5.186190140870e-1 4.482552247812e-1 7.445479927303e-1 4.467610844961e-1 4.997174400405e-1 1.843022442753e-1 5.064787347380e-1 4.698626556804e-2 3.272597990843e-2 4.246097622116e-3 3.294269618788e-2 4.730628797954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016134529180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994581425353e-1 5.049473390324e-1 4.928115821698e-1 7.417154634444e-1 4.487191694122e-1 4.535189468547e-1 2.002607512101e-1 5.134512481230e-1 4.521356309740e-2 2.487044051971e-2 9.234792824975e-3 3.468149456770e-2 4.725159538866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995563129593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758447607379e-1 5.192078179207e-1 4.487914140172e-1 7.425902621880e-1 4.417826575184e-1 5.056311207149e-1 1.911640916580e-1 5.032614401541e-1 4.849396450660e-2 3.552287698892e-2 4.489904131618e-3 3.286281573715e-2 4.592000331942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991790417773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755518724472e-1 5.216216746066e-1 4.407761797581e-1 7.496634634827e-1 4.425502881368e-1 5.058488944938e-1 1.785029461206e-1 5.122272998741e-1 4.774533736927e-2 3.272048957650e-2 2.584798594255e-3 3.391941309072e-2 4.807776022189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998192481396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760596942904e-1 5.198299662121e-1 4.513951596017e-1 7.508484082717e-1 4.380573751452e-1 4.997581215233e-1 1.794223939518e-1 5.139508068166e-1 4.714605863901e-2 3.219747219975e-2 2.739632527461e-3 3.880768593717e-2 4.797970627982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026155368261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052566432030e-1 5.005931062566e-1 4.804270493140e-1 7.705416604126e-1 4.523193959602e-1 4.643033634910e-1 1.820780245440e-1 5.082197207769e-1 4.582082657371e-2 2.629162485038e-2 7.286883847834e-3 3.532934417641e-2 4.768772485394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996911137475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790165032980e-1 5.181780917185e-1 4.493374804325e-1 7.575485317490e-1 4.468644109476e-1 4.998404847367e-1 1.796174515256e-1 5.032321903864e-1 4.681258448831e-2 3.389528657051e-2 2.762347103032e-3 3.239559127256e-2 4.741018324620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995427962537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822106016035e-1 5.168085454707e-1 4.472388439817e-1 7.585350465616e-1 4.483200986062e-1 5.025942432855e-1 1.767275763422e-1 5.005845622192e-1 4.769447777541e-2 3.347898539999e-2 3.212068952127e-3 3.147500267281e-2 4.654790966554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003271616171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848424457080e-1 5.147217081527e-1 4.558007093557e-1 7.517798090390e-1 4.459964320276e-1 4.984097022876e-1 1.790494498012e-1 5.042986060289e-1 4.804072550625e-2 3.285924308936e-2 3.763014346401e-3 3.711199508922e-2 4.659777573906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022070919326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037351567334e-1 5.030715713855e-1 4.899707883688e-1 7.529459528773e-1 4.532523363801e-1 4.563901252751e-1 1.927611333173e-1 5.091760904736e-1 4.502858451134e-2 2.453080504968e-2 8.741375446066e-3 3.507489803154e-2 4.739210147599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995428983605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817345753825e-1 5.164589835188e-1 4.526713611097e-1 7.554886490419e-1 4.464789981633e-1 5.005951748366e-1 1.791022894620e-1 4.986272536255e-1 4.809622897620e-2 3.462487500055e-2 3.202021418647e-3 3.218711224220e-2 4.616146082712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995372169796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832385031733e-1 5.167868934001e-1 4.512080290888e-1 7.641329037772e-1 4.522312119584e-1 4.963925802767e-1 1.699426799607e-1 5.000653512588e-1 4.666537848691e-2 3.259040704011e-2 2.178337365917e-3 3.247183585333e-2 4.746805815589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993465173065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797862066546e-1 5.181078600598e-1 4.518670276429e-1 7.516972814232e-1 4.496020776156e-1 4.945310563719e-1 1.819143902562e-1 5.021885579098e-1 4.720397920304e-2 3.199881050587e-2 4.321838763280e-3 3.371357436856e-2 4.653251229013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995815708619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804450677131e-1 5.163988875836e-1 4.666593605685e-1 7.466594193580e-1 4.467427675666e-1 4.859850230740e-1 1.908800407363e-1 4.960194719597e-1 4.769862533595e-2 3.364284584132e-2 6.230899168306e-3 3.325936505738e-2 4.519393465591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012376344724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924234129428e-1 5.101943035811e-1 4.802361757157e-1 7.542513850173e-1 4.519214433688e-1 4.620995530800e-1 1.894326387348e-1 5.113625655389e-1 4.496531834947e-2 2.558638148164e-2 7.780859691353e-3 3.410404534239e-2 4.801826187996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995899575326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807811390486e-1 5.173197057475e-1 4.477315356288e-1 7.525664936425e-1 4.529834412347e-1 5.036551087814e-1 1.796154183318e-1 4.964850821365e-1 4.773797452404e-2 3.441514344590e-2 3.397800274846e-3 3.322293055409e-2 4.598780197571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997305228349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817558423151e-1 5.167617490176e-1 4.469755026909e-1 7.677346261426e-1 4.514797976006e-1 5.035274670542e-1 1.705071855876e-1 4.966053606603e-1 4.835491885024e-2 3.358873872837e-2 2.202894889651e-3 3.161954759554e-2 4.619159721583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001138749579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775471448353e-1 5.186760744427e-1 4.561334304682e-1 7.539194737204e-1 4.489706620544e-1 4.907326418460e-1 1.845151482887e-1 5.035783496156e-1 4.587161863018e-2 3.506760899544e-2 4.243437802093e-3 3.409761077285e-2 4.778554810670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003131501806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839642493869e-1 5.150002709906e-1 4.503403258926e-1 7.583041147034e-1 4.538798547587e-1 4.949214653276e-1 1.778014961183e-1 5.019604335677e-1 4.631631507213e-2 3.330019059871e-2 3.480296247911e-3 3.625463248976e-2 4.760785665171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994776219351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765903556540e-1 5.193091106763e-1 4.433748488409e-1 7.495764149172e-1 4.394123569233e-1 5.093309817054e-1 1.820267408315e-1 5.075294939796e-1 4.831675115272e-2 3.445608586875e-2 2.913822422638e-3 3.521920280892e-2 4.672005357022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017297626939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968045143573e-1 5.077820966817e-1 4.391830335980e-1 7.603697042562e-1 4.723975935506e-1 5.132313927252e-1 1.857082762423e-1 4.794602778661e-1 4.825070090089e-2 3.436860257229e-2 5.485060162497e-3 2.703949197725e-2 4.721688204860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986010765957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874578835178e-1 5.877003892180e-1 3.864336446512e-1 5.862755148320e-1 3.899691619048e-1 5.492780269333e-1 2.955810261349e-1 5.193146556983e-1 5.189611447463e-2 6.028111589186e-2 6.027559313736e-2 5.736069844135e-2 5.418694112153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018134211245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929576835681e-1 5.092867627611e-1 4.832199685844e-1 7.473221217421e-1 4.479276033549e-1 4.632177459760e-1 1.960025809036e-1 5.135371652156e-1 4.535501535315e-2 2.478699781802e-2 8.051603027968e-3 3.863418044650e-2 4.783478249309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013019580652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893776261273e-1 5.135673437091e-1 4.682535071260e-1 7.639502988370e-1 4.338940271133e-1 4.780172765571e-1 1.735361479745e-1 5.267578958456e-1 4.699576709956e-2 2.612102216482e-2 4.153427680858e-3 3.885766652159e-2 4.953757389527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977387701512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920024870137e-1 5.875305054895e-1 3.794407733568e-1 5.765184661024e-1 3.952220252532e-1 5.515638693583e-1 2.930233373779e-1 5.222423617382e-1 5.009988608603e-2 6.063218524134e-2 6.494684066097e-2 5.127796847925e-2 5.288699535483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016463074974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951895059790e-1 5.077710347260e-1 4.444669533717e-1 7.575197892495e-1 4.789124765530e-1 5.076868225672e-1 1.903793157658e-1 4.739661387965e-1 4.682571195339e-2 3.391297437674e-2 6.876224554787e-3 2.603998311610e-2 4.691614396462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012414818513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922223486984e-1 5.089320451164e-1 4.605016886312e-1 7.601628586041e-1 4.563014021334e-1 4.989739976459e-1 1.870442808059e-1 4.867047979651e-1 4.854472765165e-2 3.119350749186e-2 7.111479209919e-3 2.891525196047e-2 4.580643259895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994982623984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776111317728e-1 5.192108813412e-1 4.398717480835e-1 7.523989572921e-1 4.524412461572e-1 5.040088270621e-1 1.774698591204e-1 5.067937693361e-1 4.598964501221e-2 3.331365705565e-2 2.705560859731e-3 3.407157099043e-2 4.909576990082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995428980568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800365738893e-1 5.175238943869e-1 4.402952166164e-1 7.568813450119e-1 4.581980233882e-1 5.030513155537e-1 1.767196130900e-1 4.994840392754e-1 4.570769032649e-2 3.337571631521e-2 3.371783834639e-3 3.253966187156e-2 4.824410700832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015659502765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995478692738e-1 5.078403247806e-1 4.625453030841e-1 7.537868786239e-1 4.570897059503e-1 5.085618528689e-1 1.819737521921e-1 4.815889636875e-1 4.985426772077e-2 3.505681209616e-2 5.150568869952e-3 2.753554716018e-2 4.512765645717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037952926658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113408274520e-1 5.041184580237e-1 4.736694615394e-1 7.616066715146e-1 4.949068576297e-1 4.943825524049e-1 1.833402968717e-1 4.537027460232e-1 4.869647589569e-2 2.953059869135e-2 1.213515409324e-2 2.459919192396e-2 4.592363459423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975312667195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943450349449e-1 5.883032164321e-1 4.085422631754e-1 5.567572260122e-1 3.957511821765e-1 5.113282763050e-1 2.872839899850e-1 5.561124147208e-1 5.082503489538e-2 4.544841522309e-2 6.908658297308e-2 6.350250980904e-2 4.802652054208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996225693778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956362390469e-1 5.845287386363e-1 3.797847101368e-1 6.011969025008e-1 4.030764438836e-1 5.127575073952e-1 2.896963677794e-1 5.442524086352e-1 5.978695475228e-2 6.407286984026e-2 5.283639499292e-2 5.908730110081e-2 4.951285507762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024151991852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007933630519e-1 5.063235974994e-1 4.610820281511e-1 7.585502363419e-1 4.550863955743e-1 5.059686585013e-1 1.794508382570e-1 4.917578229792e-1 4.967259692580e-2 3.444389603243e-2 3.696909358161e-3 2.994536204879e-2 4.738028713045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989169486394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978613942866e-1 5.817839533766e-1 4.023166922922e-1 5.965491552258e-1 3.778099147040e-1 5.356697016462e-1 2.944238148732e-1 5.238982360684e-1 5.230782448450e-2 5.589420857905e-2 5.696178523960e-2 5.944469979618e-2 5.424810582179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978283560314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867688685712e-1 5.893028578460e-1 3.839354002936e-1 5.514014344317e-1 4.198538659517e-1 5.449965837242e-1 3.063623300596e-1 5.108570082384e-1 4.685063897585e-2 6.393710754887e-2 6.907160661012e-2 5.160932495294e-2 5.333653311012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020181105237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003473825911e-1 5.053132402786e-1 4.655003506091e-1 7.650183499033e-1 4.524983298597e-1 4.777629206659e-1 1.808852545285e-1 5.100529481917e-1 4.625583635030e-2 2.674060924285e-2 5.549484248480e-3 3.532220098950e-2 4.893419777790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994567675299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789395863413e-1 5.174230609828e-1 4.568293211072e-1 7.529648496969e-1 4.425353371602e-1 4.945750847603e-1 1.811181655923e-1 5.054103654282e-1 4.762015135885e-2 3.071357904143e-2 3.711841768559e-3 3.624721885518e-2 4.647911320554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977730494424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877627689060e-1 5.897808102053e-1 3.861352471179e-1 5.599840715279e-1 4.170907506490e-1 5.474609952127e-1 2.937769209126e-1 5.169159360685e-1 4.713366412332e-2 6.089440159617e-2 6.722247056579e-2 5.019208765446e-2 5.338036988460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998124214683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028173105846e-1 5.790714244760e-1 4.021252234660e-1 5.967548426505e-1 3.951347130096e-1 5.313076690486e-1 2.942935599270e-1 5.147960981645e-1 5.143003359202e-2 5.815525270015e-2 5.832698971734e-2 5.895768081343e-2 5.495341653380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018902197498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030979343268e-1 5.032349543758e-1 4.953898721844e-1 7.526900488611e-1 4.513989806576e-1 4.485722093129e-1 1.918801883733e-1 5.123001459787e-1 4.515034460806e-2 2.437618505405e-2 8.061800657768e-3 3.537276178275e-2 4.737677132461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995485372945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855208345732e-1 5.153830972758e-1 4.521443656954e-1 7.529169675097e-1 4.503832991246e-1 4.943241539413e-1 1.791947972419e-1 5.029083023736e-1 4.680526306873e-2 3.171485123180e-2 3.799438157302e-3 3.346242290230e-2 4.692757984956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975224865130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840223707655e-1 5.924214459054e-1 4.002231537182e-1 5.583911174242e-1 3.945531024373e-1 5.408062639216e-1 2.986314671176e-1 5.267590381033e-1 4.822507492994e-2 5.809385908684e-2 6.798786627395e-2 5.343374733669e-2 5.167635810964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028156658078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038389258925e-1 5.074893858869e-1 4.370624477938e-1 7.682381740003e-1 5.084678407953e-1 5.167126222973e-1 1.762958793285e-1 4.501824223889e-1 4.859773303219e-2 3.157888034224e-2 1.013385041926e-2 2.345132265824e-2 4.610717324254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994464243623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784496972552e-1 5.174659027927e-1 4.558019544408e-1 7.457403256607e-1 4.404072003061e-1 5.053887711906e-1 1.866728803344e-1 4.981987721808e-1 4.968508433122e-2 3.558306400205e-2 3.310669567518e-3 3.244872488250e-2 4.531119667889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990602781400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782571072917e-1 5.186735469412e-1 4.487366205443e-1 7.512093054961e-1 4.443565647478e-1 5.026937185722e-1 1.784402134887e-1 5.047259049945e-1 4.751206719551e-2 3.315369399642e-2 3.312183810997e-3 3.307550476097e-2 4.645634956008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033907318294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187411213424e-1 4.966221764445e-1 4.748439677077e-1 7.463482481764e-1 4.833287063815e-1 4.862969900877e-1 2.032358109788e-1 4.649323334187e-1 4.788983494608e-2 2.618515031224e-2 1.336481888161e-2 2.766257151185e-2 4.445558810448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983685470880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.822913655431e-1 5.888227716663e-1 3.912327220309e-1 5.847966958588e-1 3.933873988556e-1 5.369925869827e-1 3.023153678760e-1 5.158412276544e-1 5.063020556312e-2 6.218070347025e-2 5.881309814942e-2 5.936617818845e-2 5.701514904125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021612047457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048822164176e-1 5.033111670947e-1 4.743117900904e-1 7.575023618494e-1 4.590419760718e-1 4.680774381723e-1 1.867828764801e-1 5.054886247678e-1 4.573709842868e-2 2.643780964442e-2 6.392060470304e-3 3.518777110400e-2 4.845885686505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017926683831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988555658799e-1 5.054781461470e-1 4.685739078030e-1 7.538455175025e-1 4.504099079448e-1 4.902234343491e-1 1.945629340196e-1 4.940155285055e-1 4.779962635708e-2 3.022601857431e-2 6.910062107996e-3 3.131762727159e-2 4.570840736900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010916152260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926636283198e-1 5.091769355882e-1 4.600032201637e-1 7.512933627850e-1 4.455426559767e-1 4.947928852033e-1 1.966002482216e-1 4.972877957282e-1 4.800552032711e-2 3.041853180990e-2 7.480403544343e-3 3.149611408073e-2 4.615485051146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994684019473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981278784278e-1 5.792851375868e-1 4.000078764068e-1 5.908611334711e-1 4.004763082686e-1 4.731876045458e-1 2.998330427863e-1 5.644767992382e-1 5.429876988816e-2 5.098520144262e-2 6.501890015115e-2 6.605647677916e-2 5.206889048014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996704976954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.076625138128e-1 5.756824265138e-1 4.028047970378e-1 5.985141635500e-1 4.064525498696e-1 4.688319591359e-1 2.966083547346e-1 5.552324807025e-1 5.498561311148e-2 5.207899219528e-2 6.277771309826e-2 6.417682730880e-2 5.089658588350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008425431253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931670511141e-1 5.090736611609e-1 4.588744211329e-1 7.523379314469e-1 4.441668480624e-1 4.963356780553e-1 1.950716659391e-1 4.953635690035e-1 4.851268467397e-2 3.199470898335e-2 6.536139594513e-3 3.115644415415e-2 4.583462793180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014237512761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888973749366e-1 5.130096292236e-1 4.659481772684e-1 7.539016868525e-1 4.433757585349e-1 4.806804573847e-1 1.850283909097e-1 5.210970332960e-1 4.612024911861e-2 2.624221964639e-2 5.264723406467e-3 3.571209608696e-2 4.895971609590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999004574341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768149814641e-1 5.197054547652e-1 4.328318510727e-1 7.575594937044e-1 4.496905801096e-1 5.104606457433e-1 1.788334195119e-1 5.056778937072e-1 4.710575638214e-2 3.416491970216e-2 2.704182513960e-3 3.498846151964e-2 4.846693414520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995227718269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757872413616e-1 5.204324070301e-1 4.452327953239e-1 7.527601686796e-1 4.451458892736e-1 5.005233561472e-1 1.808343060724e-1 5.072541726171e-1 4.673013392029e-2 3.384130939757e-2 3.338809622696e-3 3.487797291252e-2 4.846915590999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016807341985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959353276206e-1 5.078329968877e-1 4.654294767245e-1 7.621046793403e-1 4.455930278208e-1 4.801325799929e-1 1.814825985303e-1 5.166628825727e-1 4.603847594974e-2 2.664456054467e-2 4.940753409098e-3 3.520720096998e-2 4.880278162119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994879808348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767971576293e-1 5.201872656597e-1 4.468979207316e-1 7.526749682961e-1 4.445607160462e-1 5.073534171322e-1 1.775203166945e-1 5.039743804388e-1 4.831633614016e-2 3.407816375254e-2 2.445207122883e-3 3.323714273503e-2 4.683681596839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993672691923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766469572394e-1 5.193359927110e-1 4.462789670111e-1 7.515927292050e-1 4.390131122598e-1 5.034764854035e-1 1.800020025478e-1 5.123573444920e-1 4.759029399669e-2 3.335550205114e-2 2.874134208275e-3 3.372238942138e-2 4.742678137555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997080603334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788696115211e-1 5.173581560385e-1 4.482169677799e-1 7.623080260259e-1 4.425232754125e-1 5.015361771214e-1 1.745866130776e-1 5.073201370286e-1 4.697824544006e-2 3.309025015124e-2 2.151307618851e-3 3.472992250439e-2 4.741191361416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998039666738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803783053868e-1 5.174810460556e-1 4.445357231590e-1 7.616559430401e-1 4.441535523626e-1 5.071040704113e-1 1.715789107833e-1 5.075236007961e-1 4.691672383994e-2 3.285795673602e-2 1.636801171343e-3 3.437084541564e-2 4.784618758055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020455172946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992083910402e-1 5.057308950854e-1 4.670489899906e-1 7.625084181047e-1 4.559182976619e-1 5.013434764669e-1 1.805958442183e-1 4.840242260442e-1 4.970670645073e-2 3.467634476401e-2 5.426153192266e-3 2.862493031920e-2 4.564249960780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993700857513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765019105010e-1 5.187263980237e-1 4.356624720421e-1 7.527162052698e-1 4.544092418758e-1 5.124590899231e-1 1.811415504207e-1 4.973085675522e-1 4.721978074735e-2 3.584126905814e-2 3.062834702473e-3 3.142710661266e-2 4.722443078403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017280192933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993758171859e-1 5.056238035509e-1 4.545333251023e-1 7.487531878448e-1 4.810149237595e-1 5.066973643234e-1 1.926156065577e-1 4.674132796304e-1 4.752454373984e-2 3.290066451789e-2 7.396908013142e-3 2.767650588834e-2 4.575426281862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997013538104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022320153686e-1 5.790165931757e-1 3.914110795323e-1 6.095565950578e-1 3.949348811627e-1 5.071693101801e-1 2.916116731935e-1 5.400311296664e-1 6.022753264833e-2 6.440803415252e-2 5.240044985006e-2 5.396415878008e-2 5.005008533592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015964027784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942191650604e-1 5.104791169011e-1 4.648293705961e-1 7.489054629640e-1 4.662679123936e-1 4.995733191030e-1 1.890163715589e-1 4.804556201390e-1 4.792323549557e-2 3.371073048545e-2 7.140870371428e-3 2.702246145547e-2 4.642039126042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982152038591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919897272938e-1 5.859508477303e-1 4.122675747766e-1 5.677482217198e-1 3.954389749082e-1 5.049446997304e-1 2.941626742447e-1 5.500560069978e-1 5.331042647360e-2 5.115014737212e-2 6.537493910416e-2 6.314033334663e-2 4.661746489348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995347585004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026992311982e-1 5.794180464624e-1 4.054419185514e-1 5.949307066455e-1 3.958687583742e-1 5.081882997176e-1 2.914978712921e-1 5.384401776819e-1 5.706750717775e-2 5.933735648455e-2 5.816621900185e-2 5.619401009297e-2 4.809748232315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017444965142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017423050508e-1 5.038008389327e-1 4.604695647462e-1 7.504091662678e-1 4.868699693191e-1 4.997434595221e-1 1.932778149270e-1 4.609978560958e-1 4.703363586878e-2 3.218900703830e-2 8.503199835985e-3 2.726221503091e-2 4.514593250622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994473606211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832019808757e-1 5.165327309895e-1 4.506473433005e-1 7.586120346796e-1 4.457745189829e-1 5.008438245788e-1 1.736083034231e-1 5.046795561035e-1 4.724320848376e-2 3.152547514564e-2 2.638843698950e-3 3.214795664758e-2 4.701782930183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992825512492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795447999986e-1 5.177943137953e-1 4.379910249430e-1 7.525022040839e-1 4.513337122018e-1 5.069560660164e-1 1.807438715726e-1 5.024585288564e-1 4.609021514743e-2 3.301828729753e-2 3.246735459009e-3 3.267626682582e-2 4.846948629412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994665258066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810155118109e-1 5.180182952897e-1 4.417815415499e-1 7.515426414683e-1 4.544693307970e-1 5.039055430945e-1 1.783717679235e-1 5.017134256935e-1 4.576577329953e-2 3.333872144220e-2 3.405781407307e-3 3.264841077571e-2 4.868851351425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994794290413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790957018453e-1 5.180531289287e-1 4.490719591323e-1 7.557235488081e-1 4.436082139313e-1 5.062379096764e-1 1.766923615368e-1 5.019673070296e-1 4.814895123076e-2 3.371879857833e-2 2.645898148526e-3 3.323711314026e-2 4.659339842708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994791761588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836504004234e-1 5.161380252277e-1 4.505906997008e-1 7.624737918534e-1 4.471468654573e-1 4.967605904183e-1 1.714577133977e-1 5.054245026320e-1 4.651797769172e-2 3.217132850624e-2 2.208599567756e-3 3.252157180600e-2 4.772969490606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995347675531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813676639156e-1 5.171974248513e-1 4.451132575431e-1 7.604543826770e-1 4.489435780844e-1 5.064662299584e-1 1.720986619278e-1 5.027878117984e-1 4.748773376626e-2 3.236501051156e-2 1.727019463425e-3 3.215507789970e-2 4.718382313358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994739736797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810077590162e-1 5.166836502446e-1 4.489502760735e-1 7.570626620948e-1 4.468547278492e-1 5.025597393235e-1 1.772778234204e-1 5.011600032346e-1 4.766294255136e-2 3.275438285962e-2 2.602209605842e-3 3.361068953869e-2 4.655287098458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018856603580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995243539716e-1 5.067840525590e-1 4.783041568891e-1 7.561803085753e-1 4.503529410667e-1 4.666715880078e-1 1.848130389470e-1 5.141791444261e-1 4.536182393255e-2 2.534272808002e-2 5.739420287246e-3 3.659596191192e-2 4.900708492593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997267696486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775600404834e-1 5.189045576363e-1 4.436358424657e-1 7.552208957532e-1 4.482157161696e-1 5.070266855167e-1 1.787936415503e-1 5.031426929251e-1 4.819477172190e-2 3.362739910296e-2 2.628701409355e-3 3.367727997367e-2 4.663947177804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995098361264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813796325050e-1 5.169316404414e-1 4.503980621691e-1 7.581111109029e-1 4.436349086314e-1 5.015003049457e-1 1.760486849883e-1 5.033472063290e-1 4.785473711732e-2 3.351339999055e-2 2.665813486756e-3 3.311785317275e-2 4.659500658389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019145515888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997961015984e-1 5.064778649690e-1 4.526130139886e-1 7.560423503731e-1 4.827595990866e-1 5.000206199797e-1 1.863144022547e-1 4.737100310262e-1 4.708094705785e-2 3.326289804953e-2 6.318408561060e-3 2.795142198406e-2 4.679785695937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993783412028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988922796289e-1 5.829694514350e-1 3.918800753059e-1 5.892398310990e-1 4.109789669030e-1 5.363256821701e-1 2.914957744597e-1 5.090544120348e-1 4.921824519073e-2 6.294946852104e-2 5.946039198986e-2 5.608582428409e-2 5.523300900597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997108952011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755498828424e-1 5.199847657163e-1 4.499994250979e-1 7.577543508959e-1 4.440397722368e-1 4.982555263618e-1 1.798648025250e-1 5.053187419128e-1 4.753099866128e-2 3.395203161615e-2 2.421517757033e-3 3.522329160433e-2 4.721384478362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007718805209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878949915686e-1 5.142076140715e-1 4.724847800259e-1 7.518392908753e-1 4.408008669614e-1 4.693632709847e-1 1.857981245685e-1 5.233704907482e-1 4.581271968308e-2 2.527095618687e-2 6.191447091027e-3 3.563493090907e-2 4.904932153440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974199608669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934178696882e-1 5.872097898783e-1 3.994283686360e-1 5.765515729370e-1 3.848224276344e-1 5.435004261686e-1 2.848592433001e-1 5.263010006056e-1 5.034229707151e-2 5.597154808314e-2 6.292165633413e-2 5.767762400162e-2 5.119578433032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036376070259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.172069900480e-1 4.966857973651e-1 4.740053212191e-1 7.681876985392e-1 4.710338771761e-1 4.697274884339e-1 1.840041250952e-1 4.954391851855e-1 4.612124433616e-2 2.677420287632e-2 9.435059278412e-3 2.939642389272e-2 4.835865681349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022019589957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943894792963e-1 5.095878339505e-1 4.494649187078e-1 7.696503713824e-1 4.719567195141e-1 4.986007059726e-1 1.755658468757e-1 4.870962400592e-1 4.717611380652e-2 3.645128893150e-2 5.150507282140e-3 2.895802778473e-2 4.797153639361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006560354293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822691490422e-1 5.142945910775e-1 4.445338426730e-1 7.740805192907e-1 4.531173954531e-1 4.994514686763e-1 1.726252414612e-1 5.001855085567e-1 4.660455177415e-2 3.423609331549e-2 1.659033388396e-3 3.572091580321e-2 4.778204378069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999910688605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800952247011e-1 5.163266264695e-1 4.486955802037e-1 7.522605275642e-1 4.549573451862e-1 4.971774169182e-1 1.837807302881e-1 4.988257887198e-1 4.657779083273e-2 3.499866097528e-2 3.375456178854e-3 3.547953890271e-2 4.736000166488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992662780338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780551659219e-1 5.195862326055e-1 4.463576055890e-1 7.511304509230e-1 4.433800693484e-1 5.084855976161e-1 1.791449918280e-1 5.006704383616e-1 4.923025731999e-2 3.382123610886e-2 2.494859205161e-3 3.416482398495e-2 4.614105152505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985730470334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893828737387e-1 5.864562215079e-1 3.847516956169e-1 5.941111222863e-1 3.896205606092e-1 5.472844933649e-1 2.887812087313e-1 5.221400906869e-1 5.074935104654e-2 6.152646065975e-2 5.852869401723e-2 5.714601036795e-2 5.525168770032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980748873355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962872705077e-1 5.849005148361e-1 3.942776031882e-1 5.766334576254e-1 3.958872157598e-1 5.436798620480e-1 2.899450065164e-1 5.198695605131e-1 4.994280606789e-2 5.854589015728e-2 6.473886690860e-2 5.461332032029e-2 5.142749890584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014529350120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937874918321e-1 5.105015799060e-1 4.745982457956e-1 7.616225102570e-1 4.466838168094e-1 4.672400389638e-1 1.815284190283e-1 5.176461113301e-1 4.611036390273e-2 2.524116551850e-2 5.679806399666e-3 3.519614887563e-2 4.869365150131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996120759118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799442186547e-1 5.174723536716e-1 4.481562143352e-1 7.549923471607e-1 4.481568968015e-1 5.032833318404e-1 1.780970291626e-1 5.022779818558e-1 4.777471369947e-2 3.305872234125e-2 2.585157523249e-3 3.376797465328e-2 4.655381741849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997440540201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790160813846e-1 5.183476682582e-1 4.406163281715e-1 7.574496385332e-1 4.445679741589e-1 5.090314893601e-1 1.762038398724e-1 5.084259571710e-1 4.725494760658e-2 3.311851944976e-2 1.985371513709e-3 3.331910883370e-2 4.810361588704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010692483221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917521435808e-1 5.108166354816e-1 4.420311977344e-1 7.536782943997e-1 4.700310769573e-1 5.124515202619e-1 1.843137517656e-1 4.843488740971e-1 4.792196045547e-2 3.327758967534e-2 5.267865175507e-3 2.790684737918e-2 4.689472625701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995458700871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792861182639e-1 5.182015295636e-1 4.498065160322e-1 7.543825360094e-1 4.410700407708e-1 5.071938670829e-1 1.772596885230e-1 5.038579540752e-1 4.844775673853e-2 3.359876013331e-2 2.777804690748e-3 3.318134754482e-2 4.639478144272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993897897524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833585744153e-1 5.167864742267e-1 4.424372931840e-1 7.510104722285e-1 4.555060306135e-1 5.015576729740e-1 1.794161870826e-1 5.006944509744e-1 4.546740490700e-2 3.290235023518e-2 3.773623168225e-3 3.246784589711e-2 4.851951761752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978698904237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947201589242e-1 5.852210543229e-1 4.316742682322e-1 5.515242964261e-1 3.896366287047e-1 4.934482018915e-1 2.980975928862e-1 5.564752723903e-1 5.031220826454e-2 4.431954031462e-2 7.214379892137e-2 6.456183527585e-2 4.656404768223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017766916136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945152103129e-1 5.106025184447e-1 4.658068895539e-1 7.544265593110e-1 4.680841865666e-1 4.966088530386e-1 1.858049056173e-1 4.805294630384e-1 4.742756533006e-2 3.206674004975e-2 7.263358296207e-3 2.796677318492e-2 4.666389339205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998418475931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771050077662e-1 5.194529494669e-1 4.458049770199e-1 7.599008300754e-1 4.447857782638e-1 5.051778256095e-1 1.748575643189e-1 5.071254149851e-1 4.763747344410e-2 3.447361203080e-2 1.858277956080e-3 3.263762317555e-2 4.760114181862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001926144701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809541485509e-1 5.157577321011e-1 4.511518630789e-1 7.624437717312e-1 4.434009253203e-1 5.021783657785e-1 1.782999263475e-1 5.031448325712e-1 4.789973599846e-2 3.470923026008e-2 2.723885866562e-3 3.299049679254e-2 4.627123030399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995510074862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790917561862e-1 5.175714964693e-1 4.413984812783e-1 7.536470641107e-1 4.531836582274e-1 5.075352417254e-1 1.801924655379e-1 4.973396302534e-1 4.744361039577e-2 3.547557039449e-2 3.232465299902e-3 3.249941619112e-2 4.689921879191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019376216934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967248558400e-1 5.068406397873e-1 4.650979133751e-1 7.679969230266e-1 4.500550037505e-1 5.021392882413e-1 1.788262471213e-1 4.884767935750e-1 4.946773742293e-2 3.338110843623e-2 5.686800022786e-3 2.900772841137e-2 4.567517792403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002335901265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827490004876e-1 5.161507014218e-1 4.522170702530e-1 7.626214483833e-1 4.403215256920e-1 5.073014445103e-1 1.724130351360e-1 5.024999203271e-1 4.955085704527e-2 3.670947997326e-2 1.717458083922e-3 3.270405252439e-2 4.537990742667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997324208506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765303196529e-1 5.191581264900e-1 4.467763072017e-1 7.579452637528e-1 4.470486506918e-1 5.016700129864e-1 1.758588451877e-1 5.070648407045e-1 4.690089460853e-2 3.545521768813e-2 2.313567294998e-3 3.286241953461e-2 4.773974271219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015116477492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913128565911e-1 5.112342626969e-1 4.461919250196e-1 7.567362861680e-1 4.769948656171e-1 5.087833978140e-1 1.832040627682e-1 4.788417285095e-1 4.779884045574e-2 3.384284648464e-2 5.798686101323e-3 2.727374757377e-2 4.710297169198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998876591062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807030063534e-1 5.173081311890e-1 4.434978559515e-1 7.619689712929e-1 4.489455694756e-1 5.040848066207e-1 1.744570112556e-1 5.041511848932e-1 4.677597201243e-2 3.360104625808e-2 1.927930142646e-3 3.337843062512e-2 4.807667499164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998267255293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818638375930e-1 5.160741153171e-1 4.435329462649e-1 7.630451278946e-1 4.507175830569e-1 5.037982571065e-1 1.728403528257e-1 5.037214597159e-1 4.681982366359e-2 3.320468311396e-2 2.064793810967e-3 3.308384911376e-2 4.750042581622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998064244563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808191902887e-1 5.168773099600e-1 4.459683659631e-1 7.562576041458e-1 4.418744579613e-1 5.047440565390e-1 1.787655170100e-1 5.089672910581e-1 4.763693514183e-2 3.199170141285e-2 2.594988580395e-3 3.439308021822e-2 4.717374628327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987540778063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930477016335e-1 5.857902624991e-1 3.978206215170e-1 5.949987761298e-1 3.828758809611e-1 5.394210493354e-1 2.878614987304e-1 5.231461283247e-1 5.140304848563e-2 5.878833784294e-2 5.760328969863e-2 6.055052449524e-2 5.423365840939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974573260865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937817791109e-1 5.869647019184e-1 3.794184281065e-1 5.790587057768e-1 4.016030156971e-1 5.516979478752e-1 2.834799479346e-1 5.222019995223e-1 4.830178753771e-2 6.077272313382e-2 6.407902994045e-2 5.060574763720e-2 5.260744667420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015266651021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917529507300e-1 5.102779854602e-1 4.628270138630e-1 7.682833998154e-1 4.494071216836e-1 4.794637556400e-1 1.761047214458e-1 5.162265084197e-1 4.642932038130e-2 2.648101703281e-2 4.191844681149e-3 3.439476818046e-2 4.942624368800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996273018538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762605474761e-1 5.192481414427e-1 4.513117731050e-1 7.521846171681e-1 4.440472530893e-1 4.991377972566e-1 1.805989555070e-1 5.069707666615e-1 4.740258491290e-2 3.486212546613e-2 2.824950553282e-3 3.448204089389e-2 4.694146500540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022331277090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010364747785e-1 5.055033760709e-1 4.621543443569e-1 7.666092622853e-1 4.570676934566e-1 4.795505627378e-1 1.759735697656e-1 5.107967060916e-1 4.627013122870e-2 2.688257897239e-2 3.769558458241e-3 3.677687841628e-2 4.994014047147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015856024544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974436752423e-1 5.080847120959e-1 4.425872911662e-1 7.661686980207e-1 4.686455611412e-1 5.106499616398e-1 1.755398495329e-1 4.846283149220e-1 4.883246572441e-2 3.344571850352e-2 3.558589050489e-3 2.935846271977e-2 4.691272478454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997842788471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792307651190e-1 5.174802328806e-1 4.498681798822e-1 7.616550398426e-1 4.393640074619e-1 5.050119559436e-1 1.761547930403e-1 5.050925671458e-1 4.844862500934e-2 3.429356479804e-2 2.160742898981e-3 3.289149516279e-2 4.619081928585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998008926159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791859909792e-1 5.178153397730e-1 4.406637695287e-1 7.627990108266e-1 4.485772557453e-1 5.050358837052e-1 1.723957749679e-1 5.076319097651e-1 4.678819444522e-2 3.460185490224e-2 1.718655921183e-3 3.265188541409e-2 4.814340018527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986753124295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872961005194e-1 5.856062256382e-1 4.057981299345e-1 5.920529439790e-1 3.840718620839e-1 5.311962541782e-1 2.975110309514e-1 5.182722173778e-1 5.204536522599e-2 5.929434812899e-2 5.797452788384e-2 6.107389121823e-2 5.456022717539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014159444386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973376499069e-1 5.073797992720e-1 4.513338218081e-1 7.554403972315e-1 4.673138797941e-1 5.024227631364e-1 1.836862144929e-1 4.866866464945e-1 4.737954273360e-2 3.285647789464e-2 5.121806715802e-3 2.961764748060e-2 4.758279742480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992479391216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778167136250e-1 5.192133122596e-1 4.415092750247e-1 7.538506200422e-1 4.455501943486e-1 5.085736226998e-1 1.782707723832e-1 5.045829746375e-1 4.802918360855e-2 3.322029759686e-2 2.650085555530e-3 3.255775171040e-2 4.665458772417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992938934195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765997424192e-1 5.187998829897e-1 4.502052201569e-1 7.534345002942e-1 4.364983874182e-1 5.017736442648e-1 1.804259632468e-1 5.118770096994e-1 4.787538223546e-2 3.239558617210e-2 2.761413229797e-3 3.347702073491e-2 4.681518133387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017057829652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960888785937e-1 5.082762435468e-1 4.464757152569e-1 7.513045643935e-1 4.816041507706e-1 5.071913319875e-1 1.901828620441e-1 4.745051247810e-1 4.711996929824e-2 3.381030431065e-2 7.363363769079e-3 2.629856745135e-2 4.683675344870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976497529397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892224492283e-1 5.869128209024e-1 3.816834998482e-1 5.649704397672e-1 4.134621268090e-1 5.490658709586e-1 2.988440132526e-1 5.132946290004e-1 4.803614317108e-2 6.157555195730e-2 6.791182848155e-2 5.023217099593e-2 5.128598502378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015263901060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930224570619e-1 5.103176944541e-1 4.628215003296e-1 7.606630071409e-1 4.453853614499e-1 4.823952994677e-1 1.789511685554e-1 5.194852744491e-1 4.667235439271e-2 2.634340411883e-2 4.734118954119e-3 3.557938434969e-2 4.889287633623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997449400444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794906031982e-1 5.183031676711e-1 4.437285269519e-1 7.562419769064e-1 4.429425667264e-1 5.064283213493e-1 1.793052744626e-1 5.047357427302e-1 4.811927639197e-2 3.331039207236e-2 2.820593254541e-3 3.495305107021e-2 4.706990765916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994881248750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779117670737e-1 5.189085335305e-1 4.452513834158e-1 7.598512877774e-1 4.476203549382e-1 5.065984860552e-1 1.731908808516e-1 5.040637827965e-1 4.751632390527e-2 3.231276766730e-2 1.885945542075e-3 3.260379175630e-2 4.716594344048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999281850541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815577030165e-1 5.167462286079e-1 4.500429437903e-1 7.574717435100e-1 4.473745929637e-1 4.992434535955e-1 1.790396470764e-1 5.042763516337e-1 4.668534759835e-2 3.251732975357e-2 3.011583261123e-3 3.355453141197e-2 4.776039432179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999218766643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823920972268e-1 5.157382284279e-1 4.543508726226e-1 7.547032419758e-1 4.440485407703e-1 4.952741551296e-1 1.804709933881e-1 5.068929376108e-1 4.723071105647e-2 3.232852017795e-2 3.741206988151e-3 3.503738931827e-2 4.700987195031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017960362105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985665480310e-1 5.063707641357e-1 4.867616989681e-1 7.491395673768e-1 4.495366723100e-1 4.576965254471e-1 1.919133011812e-1 5.166774269399e-1 4.503277559197e-2 2.455223765050e-2 7.566568704052e-3 3.614170807861e-2 4.800456769017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993297429738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805224147990e-1 5.179302442815e-1 4.405691893103e-1 7.503430978486e-1 4.492062414121e-1 5.040040459057e-1 1.794154392685e-1 5.063798473038e-1 4.607748096769e-2 3.274517076223e-2 2.968896900108e-3 3.419268585680e-2 4.894267512193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994996880089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810870329216e-1 5.174428121393e-1 4.484752958747e-1 7.605106267223e-1 4.441821756846e-1 5.038783961360e-1 1.719655754304e-1 5.057553582952e-1 4.773253037213e-2 3.214609713373e-2 2.102476508909e-3 3.283517557488e-2 4.688332729508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998074416349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830662934624e-1 5.153918926196e-1 4.535099316546e-1 7.584168405211e-1 4.478020171718e-1 4.982045410593e-1 1.775078927746e-1 5.008886330528e-1 4.760367405661e-2 3.183604120541e-2 3.256515080673e-3 3.430317713741e-2 4.628696655243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997528222557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826987583928e-1 5.161555041010e-1 4.467671114189e-1 7.583997880054e-1 4.464894828381e-1 5.019666476047e-1 1.767396285167e-1 5.061795808928e-1 4.700774556838e-2 3.150804141903e-2 3.176097790924e-3 3.314534891260e-2 4.729448709521e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994410865020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208673368452e0 4.040174263598e-1 1.170081595533e0 1.139094432482e0 1.872653429934e0 1.440843587108e-1 7.679138879293e-2 -6.893138562834e-2 5.243015354610e-3 1.681483300360e-2 1.264738603123e-2 9.631447707342e-3 3.609568286369e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994739120334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217924677363e0 3.986113983023e-1 1.695220620127e0 1.130304814379e0 1.357827228783e0 -1.513439882295e-2 7.422910109409e-2 8.838111921644e-2 4.015960565010e-3 1.120874763951e-2 1.259957686090e-2 1.470809287176e-2 4.842181954648e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980879061956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196488705558e0 4.111442447514e-1 1.696303423844e0 1.129200339868e0 1.337734646286e0 -1.114297097906e-2 7.599262628666e-2 9.733929959498e-2 3.909130901358e-3 1.139411610674e-2 1.291536119522e-2 1.501254284441e-2 4.587595698304e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994581289176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210578104295e0 4.032110219581e-1 1.168818100376e0 1.140632159297e0 1.873709870067e0 1.424566192459e-1 7.645142439993e-2 -6.892994105884e-2 5.080279471698e-3 1.717190369438e-2 1.229965449425e-2 9.720660609046e-3 3.381432326310e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994438494876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223252473813e0 3.962398239451e-1 1.692409820634e0 1.139821284877e0 1.346458496071e0 -1.400844065776e-2 7.449457435586e-2 8.867293624665e-2 3.996951425990e-3 1.110799486514e-2 1.255977988439e-2 1.469513444693e-2 4.737664968324e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987990813803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207277092110e0 4.043333751934e-1 1.692807023371e0 1.127473576383e0 1.348269960793e0 -1.133739608542e-2 7.640553835207e-2 9.483042786630e-2 4.186600356078e-3 1.122828861847e-2 1.290344202082e-2 1.479059919655e-2 4.822285628749e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995794206525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228974518434e0 3.935802516085e-1 1.171865146034e0 1.141220954201e0 1.867712480466e0 1.390333835380e-1 7.412065509049e-2 -6.757709715668e-2 5.038406867607e-3 1.636371110233e-2 1.260754205026e-2 9.107717528108e-3 3.746536761292e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992305122690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216548240237e0 4.017204903164e-1 1.659803849613e0 1.125088241344e0 1.391957315967e0 -5.000744715414e-3 7.648631599511e-2 7.777089330052e-2 3.736338793509e-3 1.149325496826e-2 1.242504004774e-2 1.549134225721e-2 4.784544564761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947141324932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.152697317526e0 4.348942447592e-1 1.114337879201e0 1.114513585023e0 1.837589780914e0 1.948056087786e-1 8.897501592384e-2 -4.287025880289e-2 5.449222378337e-3 1.752841991549e-2 1.532942279259e-2 9.604913719951e-3 4.286172803635e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987221358259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208822605612e0 4.055082199182e-1 1.670385139782e0 1.122635137920e0 1.373052306863e0 -6.210272559213e-3 7.943062813621e-2 8.531238801880e-2 3.907419806640e-3 1.146932030694e-2 1.244442701770e-2 1.559368410999e-2 4.870353326739e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981832818421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205772683994e0 4.070813136515e-1 1.679538289792e0 1.118650602323e0 1.369715230239e0 -7.807926989229e-3 7.678601062475e-2 8.478004034379e-2 3.736178981018e-3 1.142791894863e-2 1.252829251786e-2 1.516366218373e-2 4.460521811690e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980846786328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198474752982e0 4.101150537119e-1 1.708963107291e0 1.115623547092e0 1.330812058448e0 -1.260558914953e-2 7.823229458119e-2 1.027235331884e-1 4.126315714903e-3 1.124243809456e-2 1.316883638381e-2 1.508803804326e-2 4.882399946182e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971252803572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189397129962e0 4.162098752897e-1 1.677887132428e0 1.116019656713e0 1.346585924056e0 -4.488352033216e-3 7.946471716083e-2 1.016979055396e-1 4.027268850204e-3 1.155999867904e-2 1.305472345502e-2 1.518504539053e-2 4.651778081982e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967015961276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178606851727e0 4.213784924433e-1 1.679700848671e0 1.112694020484e0 1.337642783662e0 -1.406385194883e-3 8.093172286755e-2 1.082616824280e-1 4.115088433747e-3 1.147286357274e-2 1.368902926647e-2 1.512142412480e-2 4.807538790657e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006105275296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240958853168e0 3.867102379633e-1 1.694912826867e0 1.151329198062e0 1.358378605273e0 -1.890727951382e-2 6.900272050564e-2 7.762131131719e-2 3.929195293756e-3 1.091005197133e-2 1.207615625912e-2 1.435794595321e-2 4.825452176545e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982136457460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206526811477e0 4.054252770988e-1 1.161195441925e0 1.126881301898e0 1.855433877451e0 1.562311748237e-1 7.906387963785e-2 -5.730887057601e-2 5.266255840111e-3 1.674222787294e-2 1.343876911532e-2 9.183842896660e-3 4.056467999123e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983602732983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206576519951e0 4.054072958180e-1 1.167388247056e0 1.131540356656e0 1.854784149498e0 1.544768966767e-1 7.617711865936e-2 -6.107614703439e-2 5.245353659474e-3 1.651887844777e-2 1.332057212734e-2 9.262408591738e-3 3.981082876575e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963459531526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172742988238e0 4.241937106495e-1 1.668638436534e0 1.123264573616e0 1.329658051328e0 3.000090054205e-3 8.197586899287e-2 1.103941080894e-1 4.259776706105e-3 1.164668553856e-2 1.364851548122e-2 1.517265847661e-2 4.864067821416e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.585296011107e-2" y3="-1.733139425622e-2" z3="3.804567327301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187269632049e0" y3="6.900875127946e-1" z3="-7.110208617023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153316348174e0" y3="2.134697580161e0" z3="-3.279567547114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.487411896455e-2" y3="2.885979832631e0" z3="6.128252199450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519837757337e0" y3="-5.934189749544e-3" z3="7.695131806527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274042202706e0" y3="6.817314408722e-1" z3="-2.135621447530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282260296747e0" y3="2.190219272929e0" z3="-1.352783853411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518782308440e0" y3="2.865840630210e0" z3="1.937292090892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955897567683e0" y3="1.913760553084e-2" z3="3.989243159821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714702543361e0" y3="7.210097142962e-1" z3="1.157163383118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691446404885e0" y3="2.142602714733e0" z3="4.046994032922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906749991525e0" y3="2.892501020684e0" z3="-1.777445925532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379903144466e0" y3="-1.209048155589e-2" z3="-4.346797038121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184233344024e0" y3="6.926858228168e-1" z3="-1.195483359682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210208831455e0" y3="2.145506164714e0" z3="-3.480273022505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405040296126e0" y3="2.879095251591e0" z3="2.866348987440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880906022892e0" y3="-1.733643207014e-2" z3="1.125217086827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650059318342e0" y3="6.861086790370e-1" z3="-2.225803544931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662711844984e0" y3="2.191874651919e0" z3="-9.971639972367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865825240071e0" y3="2.857506887003e0" z3="3.626361446688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230076043555e1" y3="-1.001908139748e-2" z3="1.984946607719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106552859300e1" y3="7.037715281642e-1" z3="2.144462409123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631759538e1" y3="2.142000238744e0" z3="3.505385218846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227582757145e1" y3="2.862447865029e0" z3="3.959091547517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814302463e1" y3="1.408908244497e-2" z3="-4.305579545156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351414653578e1" y3="6.929460723535e-1" z3="8.811026567904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347356361364e1" y3="2.151345073594e0" z3="-5.338617953477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474869913093e1" y3="2.900288695573e0" z3="-1.035306522370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724631675049e1" y3="-2.635583505966e-2" z3="-3.141026484544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594264866274e1" y3="7.387382365483e-1" z3="-3.812419736294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599689958138e1" y3="2.164927340509e0" z3="-1.138297499869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719642126502e1" y3="2.832929520724e0" z3="-4.746689910410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969768815741e1" y3="2.081287827871e-2" z3="3.143426983483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847106583186e1" y3="7.372252241549e-1" z3="-1.058302987948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842826405202e1" y3="2.113211123565e0" z3="-1.249119400236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966041928847e1" y3="2.873323367218e0" z3="-2.764741411351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.558034514420e-2" y3="4.242011869588e0" z3="3.160326475952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234385075369e0" y3="4.953010476436e0" z3="3.383363250652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231214560738e0" y3="6.379803065186e0" z3="4.905706783148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.888484545696e-3" y3="7.090232277332e0" z3="5.114217650258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497846489504e0" y3="4.272824223829e0" z3="3.834348434611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254957180937e0" y3="4.974935374226e0" z3="4.407896871332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240768831379e0" y3="6.373123704690e0" z3="4.862878491224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472912419955e0" y3="7.109945957335e0" z3="3.734673095297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937343143378e0" y3="4.288732465293e0" z3="2.192400816138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720538188847e0" y3="4.981002145116e0" z3="3.904696863298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728721654928e0" y3="6.402627536605e0" z3="3.238929022536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924206916246e0" y3="7.072977446538e0" z3="7.871531601045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388353213280e0" y3="4.241831625382e0" z3="2.545802980078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152084248201e0" y3="4.965054073587e0" z3="2.487292023471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164548009260e0" y3="6.386393267765e0" z3="1.687762230717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389123535236e0" y3="7.052576002465e0" z3="6.550407696683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843939018624e0" y3="4.258582530269e0" z3="5.361580013027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613289846723e0" y3="4.958683600624e0" z3="4.263898595612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608888464623e0" y3="6.364142768879e0" z3="2.901725191051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850665825959e0" y3="7.051210935908e0" z3="2.441332366384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229577657073e1" y3="4.256182660758e0" z3="5.454945449862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107218395556e1" y3="4.972034613303e0" z3="6.188145485208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105505781329e1" y3="6.391663698838e0" z3="4.752092633143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230319936342e1" y3="7.116599316624e0" z3="3.924022814600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475767762706e1" y3="4.303151705414e0" z3="2.843921364079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354499657106e1" y3="4.983416910569e0" z3="4.807827286419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354053961164e1" y3="6.397107830254e0" z3="4.824659228033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476948632124e1" y3="7.095847910988e0" z3="3.481138867754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722106793689e1" y3="4.265367320126e0" z3="7.455492849568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598714751060e1" y3="4.985474033780e0" z3="2.049639718420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597521933522e1" y3="6.385244898226e0" z3="2.311251408342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718556220048e1" y3="7.122497426620e0" z3="-8.503963933014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967786878327e1" y3="4.270948676448e0" z3="1.339715751001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673364587e1" y3="4.936561126555e0" z3="1.421557266325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848304088367e1" y3="6.379386979651e0" z3="-2.662115555840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968625806766e1" y3="7.102934018372e0" z3="3.433556875697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.082032704231e-2" y3="8.487820713943e0" z3="3.620850909454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229088027485e0" y3="9.217782639669e0" z3="3.433763367855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230933594908e0" y3="1.065278765958e1" z3="2.395658285555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.041601684355e-2" y3="1.137693702178e1" z3="7.068035495381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450247826091e0" y3="8.476319249618e0" z3="1.938810233669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198530049102e0" y3="9.169715548910e0" z3="-3.733787130924e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222097144610e0" y3="1.064542762626e1" z3="-1.853268899735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488896520870e0" y3="1.135922189320e1" z3="3.579467916059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895998664430e0" y3="8.468244210613e0" z3="-3.507386796908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632398451963e0" y3="9.214258371599e0" z3="-2.282430165734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686082540704e0" y3="1.065630867099e1" z3="2.307067745895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912929322002e0" y3="1.133807170475e1" z3="1.742305308885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414283719177e0" y3="8.477963830236e0" z3="-2.447174671956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155089721674e0" y3="9.241605386009e0" z3="-3.763211663153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151670821561e0" y3="1.064722900398e1" z3="5.048469306997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360393784660e0" y3="1.131552807492e1" z3="2.316239599059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835226262430e0" y3="8.456120834894e0" z3="-1.666633638033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620864540342e0" y3="9.222760158657e0" z3="4.702165183114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611033884889e0" y3="1.059229826890e1" z3="1.638371044511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856153384620e0" y3="1.131102817146e1" z3="1.932585860150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232050298827e1" y3="8.452013120418e0" z3="3.710051709869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110927695672e1" y3="9.198609364030e0" z3="-2.872882123342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107944196123e1" y3="1.064329966647e1" z3="-5.672805285863e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228163919091e1" y3="1.134658355653e1" z3="7.726409869598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479219355672e1" y3="8.492512513011e0" z3="8.742721032906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355538829819e1" y3="9.128878566060e0" z3="-2.518542630466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353406422114e1" y3="1.069295227625e1" z3="-2.661044247807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477236106078e1" y3="1.137766213897e1" z3="1.475841921188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721231110959e1" y3="8.554172124376e0" z3="1.563676918206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598395529940e1" y3="9.233501722281e0" z3="6.872555609552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598598815064e1" y3="1.066232912727e1" z3="2.158532067831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722145754209e1" y3="1.133725699932e1" z3="1.123724044779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965941758310e1" y3="8.509391605880e0" z3="3.484709027936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340077906e1" y3="9.228397106070e0" z3="2.674168386106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842662806085e1" y3="1.065340556460e1" z3="2.652582962412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966948781868e1" y3="1.136246754858e1" z3="2.655815079544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.609180699323e-3" y3="1.275682137696e1" z3="-7.018599168839e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208143392668e0" y3="1.349793689026e1" z3="1.237900365427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226446733521e0" y3="1.490304727792e1" z3="2.527875867760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.584263815904e-2" y3="1.563253750773e1" z3="-3.495597382297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492527263035e0" y3="1.275505819836e1" z3="9.653509511526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259317023634e0" y3="1.344497621704e1" z3="-2.698379365538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279597646131e0" y3="1.491719558802e1" z3="-3.616302077931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489277647260e0" y3="1.562520497923e1" z3="6.886784160111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911715470650e0" y3="1.275056565195e1" z3="3.386349060918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689266053217e0" y3="1.346673163768e1" z3="2.481285336556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683340188528e0" y3="1.490421882768e1" z3="2.475133982566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914193365073e0" y3="1.560334331269e1" z3="3.374661885802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371946437849e0" y3="1.273881529015e1" z3="3.846435899277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147034592709e0" y3="1.345642818564e1" z3="4.059388478076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152572940906e0" y3="1.487503577932e1" z3="3.610049783392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379337594712e0" y3="1.554824949853e1" z3="2.303340070451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847230641771e0" y3="1.272272864368e1" z3="2.758791380819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600035445875e0" y3="1.344221577773e1" z3="3.261568016999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582820847371e0" y3="1.484403676422e1" z3="2.061647738372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804912675161e0" y3="1.556928961441e1" z3="-1.755382142543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229060532829e1" y3="1.274045018187e1" z3="2.886470681747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106275740263e1" y3="1.341656471851e1" z3="2.501050746833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109167695313e1" y3="1.482635077465e1" z3="-1.083631008430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233326728094e1" y3="1.556245740944e1" z3="2.870737564740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472533341299e1" y3="1.277536141907e1" z3="1.929931883931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352469899329e1" y3="1.346673232590e1" z3="2.900877895178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352021037773e1" y3="1.490269416915e1" z3="2.315427060837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476925395775e1" y3="1.563354635930e1" z3="3.010549287795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724733760700e1" y3="1.277820923525e1" z3="-9.106746091478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595802519362e1" y3="1.352601670014e1" z3="-2.547038370103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599373777902e1" y3="1.494339005697e1" z3="3.105364238272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721820091575e1" y3="1.562312965707e1" z3="3.629788684426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967972397765e1" y3="1.278524604800e1" z3="2.391263773267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847448572200e1" y3="1.350544980032e1" z3="2.020964171745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845992649454e1" y3="1.490145542996e1" z3="2.824808750615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968869164247e1" y3="1.561140424025e1" z3="2.222833311701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.543064780445e-3" y3="1.709945100052e1" z3="-1.401810475765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230668317430e0" y3="1.776573013393e1" z3="2.609306437489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214274608966e0" y3="1.917677377354e1" z3="3.052875496432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.360639785552e-2" y3="1.987087599313e1" z3="2.207093009073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476355337390e0" y3="1.702835770267e1" z3="2.092503963242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269360250343e0" y3="1.776957412004e1" z3="1.323654651758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266300617986e0" y3="1.915112264675e1" z3="2.312406751522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506852836097e0" y3="1.986432310186e1" z3="2.457614297868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904486361591e0" y3="1.700558095542e1" z3="3.044220284725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706544003175e0" y3="1.773191125313e1" z3="3.387718825519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721675989086e0" y3="1.915880500797e1" z3="2.902961678050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949286017173e0" y3="1.987853430573e1" z3="1.928437962030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399702005404e0" y3="1.697716401873e1" z3="-1.045607332492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123726680986e0" y3="1.773036292831e1" z3="-2.172471708262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166317524375e0" y3="1.917646836696e1" z3="1.591426872085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385053413901e0" y3="1.985480983831e1" z3="9.827116304436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848899012250e0" y3="1.702925862372e1" z3="1.745012063934e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642893214601e0" y3="1.773309445478e1" z3="6.214975891048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630911514644e0" y3="1.913129146173e1" z3="9.508807845726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861571756412e0" y3="1.983236268393e1" z3="1.277281054589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230517664594e1" y3="1.698279243820e1" z3="-2.982644680466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106111282243e1" y3="1.771607806092e1" z3="-5.540267045479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108231907141e1" y3="1.911862029839e1" z3="6.972564698905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231185265027e1" y3="1.984839968209e1" z3="9.555326443826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479051320421e1" y3="1.702994613976e1" z3="2.243902303271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358951297899e1" y3="1.774019155756e1" z3="-1.892130878759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354278250840e1" y3="1.917734693522e1" z3="3.435337521957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475350438964e1" y3="1.987518247948e1" z3="4.207105462661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722453947981e1" y3="1.704044552489e1" z3="4.225837113129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599893336769e1" y3="1.774484635874e1" z3="3.221889523263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600233348161e1" y3="1.916073475154e1" z3="1.352430704176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721401729839e1" y3="1.983931050930e1" z3="8.717155062598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968535792893e1" y3="1.704752748315e1" z3="3.145567548222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845302121814e1" y3="1.775415287098e1" z3="4.055097353198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844538863230e1" y3="1.916487146507e1" z3="2.860072474818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967430882132e1" y3="1.988468002062e1" z3="2.341969601109e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.177573754588e-1" y3="1.651785474996e1" z3="-1.489512771337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677040630603e0" y3="1.730950644995e1" z3="-1.321981049656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305044284255e1" y3="1.734741808889e1" z3="-1.492476109407e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389562968050e0" y3="1.411565824761e1" z3="-1.570265122915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042074868994e1" y3="1.509352119663e1" z3="-1.402218461361e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658574358957e1" y3="1.321954992044e1" z3="-1.311171248156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.164442954651e0" y3="9.794073844891e0" z3="-1.357352130948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890612970883e0" y3="8.890032891750e0" z3="-1.570756959220e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352586497766e1" y3="9.906736478457e0" z3="-1.466474821570e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114641019395e0" y3="8.765340437898e0" z3="-1.540059994320e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042957205522e1" y3="8.735982467407e0" z3="-1.486770306163e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788933647118e1" y3="6.761360694674e0" z3="-1.305303117940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775018599394e0" y3="2.604710670087e0" z3="-1.548876196099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490069603713e0" y3="2.635348219634e0" z3="-1.495885915803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396735896525e1" y3="2.643758749350e0" z3="-1.339422927484e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302043592718e0" y3="1.482365603451e0" z3="-1.421295421217e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.770842763338e0" y3="1.517244966624e0" z3="-1.404081450383e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659960724071e1" y3="2.679870400294e-1" z3="-1.580550303713e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0159,-.0173,.038;-1.1873,.6901,-.0711;-1.1533,2.1347,-.328;.0349,2.886,.0613;2.5198,-.0059,.077;1.274,.6817,-.2136;1.2823,2.1902,-.1353;2.5188,2.8658,.1937;4.9559,.0191,.0399;3.7147,.721,.0116;3.6914,2.1426,.0405;4.9067,2.8925,-.1777;7.3799,-.0121,-.0435;6.1842,.6927,-.1195;6.2102,2.1455,-.348;7.405,2.8791,.0287;9.8809,-.0173,.1125;8.6501,.6861,-.2226;8.6627,2.1919,-.0997;9.8658,2.8575,.3626;12.3008,-.01,.1985;11.0655,.7038,.2144;11.0663,2.142,.3505;12.2758,2.8624,.3959;14.7181,.0141,-.0431;13.5141,.6929,.0881;13.4736,2.1513,-.0534;14.7487,2.9003,-.1035;17.2463,-.0264,-.3141;15.9426,.7387,-.3812;15.9969,2.1649,-.1138;17.1964,2.8329,-.0475;19.6977,.0208,.0314;18.4711,.7372,-.1058;18.4283,2.1132,-.1249;19.6604,2.8733,-.2765;.0156,4.242,.316;-1.2344,4.953,.3383;-1.2312,6.3798,.4906;-.0019,7.0902,.5114;2.4978,4.2728,.3834;1.255,4.9749,.4408;1.2408,6.3731,.4863;2.4729,7.1099,.3735;4.9373,4.2887,.2192;3.7205,4.981,.3905;3.7287,6.4026,.3239;4.9242,7.073,.0787;7.3884,4.2418,.2546;6.1521,4.9651,.2487;6.1645,6.3864,.1688;7.3891,7.0526,.0655;9.8439,4.2586,.5362;8.6133,4.9587,.4264;8.6089,6.3641,.2902;9.8507,7.0512,.2441;12.2958,4.2562,.5455;11.0722,4.972,.6188;11.0551,6.3917,.4752;12.3032,7.1166,.3924;14.7577,4.3032,.2844;13.545,4.9834,.4808;13.5405,6.3971,.4825;14.7695,7.0958,.3481;17.2211,4.2654,.0746;15.9871,4.9855,.205;15.9752,6.3852,.2311;17.1856,7.1225,-.085;19.6779,4.2709,.134;18.4367,4.9366,.1422;18.483,6.3794,-.0266;19.6863,7.1029,.3434;-.0308,8.4878,.3621;-1.2291,9.2178,.3434;-1.2309,10.6528,.2396;-.0204,11.3769,.0707;2.4502,8.4763,.1939;1.1985,9.1697,-.0037;1.2221,10.6454,-.1853;2.4889,11.3592,.0358;4.896,8.4682,-.3507;3.6324,9.2143,-.2282;3.6861,10.6563,.0231;4.9129,11.3381,.1742;7.4143,8.478,-.2447;6.1551,9.2416,-.3763;6.1517,10.6472,.0505;7.3604,11.3155,.2316;9.8352,8.4561,-.1667;8.6209,9.2228,.047;8.611,10.5923,.1638;9.8562,11.311,.1933;12.3205,8.452,.0371;11.1093,9.1986,-.2873;11.0794,10.6433,-.0057;12.2816,11.3466,.0773;14.7922,8.4925,.0874;13.5554,9.1289,-.2519;13.5341,10.693,-.2661;14.7724,11.3777,.0148;17.2123,8.5542,.1564;15.984,9.2335,.0687;15.986,10.6623,.0216;17.2215,11.3373,.1124;19.6594,8.5094,.3485;18.4234,9.2284,.2674;18.4266,10.6534,.2653;19.6695,11.3625,.2656;-.0076,12.7568,-.007;-1.2081,13.4979,.1238;-1.2264,14.903,.0253;-.0158,15.6325,-.3496;2.4925,12.7551,.0965;1.2593,13.445,-.2698;1.2796,14.9172,-.3616;2.4893,15.6252,.0689;4.9117,12.7506,.3386;3.6893,13.4667,.2481;3.6833,14.9042,.2475;4.9142,15.6033,.3375;7.3719,12.7388,.3846;6.147,13.4564,.4059;6.1526,14.875,.361;7.3793,15.5482,.2303;9.8472,12.7227,.2759;8.6,13.4422,.3262;8.5828,14.844,.2062;9.8049,15.5693,-.1755;12.2906,12.7405,.2886;11.0628,13.4166,.2501;11.0917,14.8264,-.1084;12.3333,15.5625,.0287;14.7253,12.7754,.193;13.5247,13.4667,.2901;13.5202,14.9027,.2315;14.7693,15.6335,.3011;17.2473,12.7782,-.0911;15.958,13.526,-.0255;15.9937,14.9434,.3105;17.2182,15.6231,.363;19.6797,12.7852,.2391;18.4745,13.5054,.2021;18.4599,14.9015,.2825;19.6887,15.6114,.2223;.0015,17.0995,-.1402;-1.2307,17.7657,.2609;-1.2143,19.1768,.3053;.0236,19.8709,.2207;2.4764,17.0284,.2093;1.2694,17.7696,.1324;1.2663,19.1511,.2312;2.5069,19.8643,.2458;4.9045,17.0056,.3044;3.7065,17.7319,.3388;3.7217,19.1588,.2903;4.9493,19.8785,.1928;7.3997,16.9772,-.1046;6.1237,17.7304,-.0217;6.1663,19.1765,.1591;7.3851,19.8548,.0983;9.8489,17.0293,.0002;8.6429,17.7331,.0621;8.6309,19.1313,.0951;9.8616,19.8324,.1277;12.3052,16.9828,-.2983;11.0611,17.7161,-.0554;11.0823,19.1186,.0697;12.3119,19.8484,.0956;14.7905,17.0299,.2244;13.5895,17.7402,-.1892;13.5428,19.1773,.0344;14.7535,19.8752,.0421;17.2245,17.0404,.4226;15.9989,17.7448,.3222;16.0023,19.1607,.1352;17.214,19.8393,.0872;19.6854,17.0475,.3146;18.453,17.7542,.4055;18.4454,19.1649,.286;19.6743,19.8847,.2342;-.1178,16.5179,-1.4895;6.677,17.3095,-1.322;13.0504,17.3474,-1.4925;1.3896,14.1157,-1.5703;10.4207,15.0935,-1.4022;16.5857,13.2195,-1.3112;1.1644,9.7941,-1.3574;6.8906,8.89,-1.5708;13.5259,9.9067,-1.4665;4.1146,8.7653,-1.5401;10.4296,8.736,-1.4868;17.8893,6.7614,-1.3053;-1.775,2.6047,-1.5489;5.4901,2.6353,-1.4959;13.9674,2.6438,-1.3394;1.302,1.4824,-1.4213;8.7708,1.5172,-1.4041;16.5996,.268,-1.5806;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="134">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.585296011107e-2" y3="-1.733139425622e-2" z3="3.804567327301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187269632049e0" y3="6.900875127946e-1" z3="-7.110208617023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153316348174e0" y3="2.134697580161e0" z3="-3.279567547114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.487411896455e-2" y3="2.885979832631e0" z3="6.128252199450e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519837757337e0" y3="-5.934189749544e-3" z3="7.695131806527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274042202706e0" y3="6.817314408722e-1" z3="-2.135621447530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.282260296747e0" y3="2.190219272929e0" z3="-1.352783853411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518782308440e0" y3="2.865840630210e0" z3="1.937292090892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955897567683e0" y3="1.913760553084e-2" z3="3.989243159821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.714702543361e0" y3="7.210097142962e-1" z3="1.157163383118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691446404885e0" y3="2.142602714733e0" z3="4.046994032922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906749991525e0" y3="2.892501020684e0" z3="-1.777445925532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379903144466e0" y3="-1.209048155589e-2" z3="-4.346797038121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184233344024e0" y3="6.926858228168e-1" z3="-1.195483359682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.210208831455e0" y3="2.145506164714e0" z3="-3.480273022505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405040296126e0" y3="2.879095251591e0" z3="2.866348987440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880906022892e0" y3="-1.733643207014e-2" z3="1.125217086827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650059318342e0" y3="6.861086790370e-1" z3="-2.225803544931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662711844984e0" y3="2.191874651919e0" z3="-9.971639972367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865825240071e0" y3="2.857506887003e0" z3="3.626361446688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230076043555e1" y3="-1.001908139748e-2" z3="1.984946607719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106552859300e1" y3="7.037715281642e-1" z3="2.144462409123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631759538e1" y3="2.142000238744e0" z3="3.505385218846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227582757145e1" y3="2.862447865029e0" z3="3.959091547517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814302463e1" y3="1.408908244497e-2" z3="-4.305579545156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351414653578e1" y3="6.929460723535e-1" z3="8.811026567904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347356361364e1" y3="2.151345073594e0" z3="-5.338617953477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474869913093e1" y3="2.900288695573e0" z3="-1.035306522370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724631675049e1" y3="-2.635583505966e-2" z3="-3.141026484544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594264866274e1" y3="7.387382365483e-1" z3="-3.812419736294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599689958138e1" y3="2.164927340509e0" z3="-1.138297499869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719642126502e1" y3="2.832929520724e0" z3="-4.746689910410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969768815741e1" y3="2.081287827871e-2" z3="3.143426983483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847106583186e1" y3="7.372252241549e-1" z3="-1.058302987948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842826405202e1" y3="2.113211123565e0" z3="-1.249119400236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966041928847e1" y3="2.873323367218e0" z3="-2.764741411351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.558034514420e-2" y3="4.242011869588e0" z3="3.160326475952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234385075369e0" y3="4.953010476436e0" z3="3.383363250652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231214560738e0" y3="6.379803065186e0" z3="4.905706783148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.888484545696e-3" y3="7.090232277332e0" z3="5.114217650258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497846489504e0" y3="4.272824223829e0" z3="3.834348434611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254957180937e0" y3="4.974935374226e0" z3="4.407896871332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.240768831379e0" y3="6.373123704690e0" z3="4.862878491224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472912419955e0" y3="7.109945957335e0" z3="3.734673095297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937343143378e0" y3="4.288732465293e0" z3="2.192400816138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720538188847e0" y3="4.981002145116e0" z3="3.904696863298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728721654928e0" y3="6.402627536605e0" z3="3.238929022536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.924206916246e0" y3="7.072977446538e0" z3="7.871531601045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388353213280e0" y3="4.241831625382e0" z3="2.545802980078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152084248201e0" y3="4.965054073587e0" z3="2.487292023471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164548009260e0" y3="6.386393267765e0" z3="1.687762230717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389123535236e0" y3="7.052576002465e0" z3="6.550407696683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843939018624e0" y3="4.258582530269e0" z3="5.361580013027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613289846723e0" y3="4.958683600624e0" z3="4.263898595612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608888464623e0" y3="6.364142768879e0" z3="2.901725191051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850665825959e0" y3="7.051210935908e0" z3="2.441332366384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229577657073e1" y3="4.256182660758e0" z3="5.454945449862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107218395556e1" y3="4.972034613303e0" z3="6.188145485208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105505781329e1" y3="6.391663698838e0" z3="4.752092633143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230319936342e1" y3="7.116599316624e0" z3="3.924022814600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475767762706e1" y3="4.303151705414e0" z3="2.843921364079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354499657106e1" y3="4.983416910569e0" z3="4.807827286419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354053961164e1" y3="6.397107830254e0" z3="4.824659228033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476948632124e1" y3="7.095847910988e0" z3="3.481138867754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722106793689e1" y3="4.265367320126e0" z3="7.455492849568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598714751060e1" y3="4.985474033780e0" z3="2.049639718420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597521933522e1" y3="6.385244898226e0" z3="2.311251408342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718556220048e1" y3="7.122497426620e0" z3="-8.503963933014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967786878327e1" y3="4.270948676448e0" z3="1.339715751001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843673364587e1" y3="4.936561126555e0" z3="1.421557266325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848304088367e1" y3="6.379386979651e0" z3="-2.662115555840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968625806766e1" y3="7.102934018372e0" z3="3.433556875697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.082032704231e-2" y3="8.487820713943e0" z3="3.620850909454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229088027485e0" y3="9.217782639669e0" z3="3.433763367855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230933594908e0" y3="1.065278765958e1" z3="2.395658285555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.041601684355e-2" y3="1.137693702178e1" z3="7.068035495381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.450247826091e0" y3="8.476319249618e0" z3="1.938810233669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198530049102e0" y3="9.169715548910e0" z3="-3.733787130924e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.222097144610e0" y3="1.064542762626e1" z3="-1.853268899735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488896520870e0" y3="1.135922189320e1" z3="3.579467916059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.895998664430e0" y3="8.468244210613e0" z3="-3.507386796908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632398451963e0" y3="9.214258371599e0" z3="-2.282430165734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686082540704e0" y3="1.065630867099e1" z3="2.307067745895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912929322002e0" y3="1.133807170475e1" z3="1.742305308885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414283719177e0" y3="8.477963830236e0" z3="-2.447174671956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155089721674e0" y3="9.241605386009e0" z3="-3.763211663153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151670821561e0" y3="1.064722900398e1" z3="5.048469306997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360393784660e0" y3="1.131552807492e1" z3="2.316239599059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835226262430e0" y3="8.456120834894e0" z3="-1.666633638033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620864540342e0" y3="9.222760158657e0" z3="4.702165183114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611033884889e0" y3="1.059229826890e1" z3="1.638371044511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856153384620e0" y3="1.131102817146e1" z3="1.932585860150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232050298827e1" y3="8.452013120418e0" z3="3.710051709869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110927695672e1" y3="9.198609364030e0" z3="-2.872882123342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107944196123e1" y3="1.064329966647e1" z3="-5.672805285863e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228163919091e1" y3="1.134658355653e1" z3="7.726409869598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479219355672e1" y3="8.492512513011e0" z3="8.742721032906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355538829819e1" y3="9.128878566060e0" z3="-2.518542630466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353406422114e1" y3="1.069295227625e1" z3="-2.661044247807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477236106078e1" y3="1.137766213897e1" z3="1.475841921188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721231110959e1" y3="8.554172124376e0" z3="1.563676918206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598395529940e1" y3="9.233501722281e0" z3="6.872555609552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598598815064e1" y3="1.066232912727e1" z3="2.158532067831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722145754209e1" y3="1.133725699932e1" z3="1.123724044779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965941758310e1" y3="8.509391605880e0" z3="3.484709027936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340077906e1" y3="9.228397106070e0" z3="2.674168386106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842662806085e1" y3="1.065340556460e1" z3="2.652582962412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966948781868e1" y3="1.136246754858e1" z3="2.655815079544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.609180699323e-3" y3="1.275682137696e1" z3="-7.018599168839e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208143392668e0" y3="1.349793689026e1" z3="1.237900365427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226446733521e0" y3="1.490304727792e1" z3="2.527875867760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.584263815904e-2" y3="1.563253750773e1" z3="-3.495597382297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492527263035e0" y3="1.275505819836e1" z3="9.653509511526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259317023634e0" y3="1.344497621704e1" z3="-2.698379365538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279597646131e0" y3="1.491719558802e1" z3="-3.616302077931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489277647260e0" y3="1.562520497923e1" z3="6.886784160111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911715470650e0" y3="1.275056565195e1" z3="3.386349060918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689266053217e0" y3="1.346673163768e1" z3="2.481285336556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683340188528e0" y3="1.490421882768e1" z3="2.475133982566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914193365073e0" y3="1.560334331269e1" z3="3.374661885802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371946437849e0" y3="1.273881529015e1" z3="3.846435899277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147034592709e0" y3="1.345642818564e1" z3="4.059388478076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152572940906e0" y3="1.487503577932e1" z3="3.610049783392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379337594712e0" y3="1.554824949853e1" z3="2.303340070451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847230641771e0" y3="1.272272864368e1" z3="2.758791380819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600035445875e0" y3="1.344221577773e1" z3="3.261568016999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582820847371e0" y3="1.484403676422e1" z3="2.061647738372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804912675161e0" y3="1.556928961441e1" z3="-1.755382142543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229060532829e1" y3="1.274045018187e1" z3="2.886470681747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106275740263e1" y3="1.341656471851e1" z3="2.501050746833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109167695313e1" y3="1.482635077465e1" z3="-1.083631008430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233326728094e1" y3="1.556245740944e1" z3="2.870737564740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472533341299e1" y3="1.277536141907e1" z3="1.929931883931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352469899329e1" y3="1.346673232590e1" z3="2.900877895178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352021037773e1" y3="1.490269416915e1" z3="2.315427060837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476925395775e1" y3="1.563354635930e1" z3="3.010549287795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724733760700e1" y3="1.277820923525e1" z3="-9.106746091478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595802519362e1" y3="1.352601670014e1" z3="-2.547038370103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599373777902e1" y3="1.494339005697e1" z3="3.105364238272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721820091575e1" y3="1.562312965707e1" z3="3.629788684426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967972397765e1" y3="1.278524604800e1" z3="2.391263773267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847448572200e1" y3="1.350544980032e1" z3="2.020964171745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845992649454e1" y3="1.490145542996e1" z3="2.824808750615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968869164247e1" y3="1.561140424025e1" z3="2.222833311701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.543064780445e-3" y3="1.709945100052e1" z3="-1.401810475765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230668317430e0" y3="1.776573013393e1" z3="2.609306437489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214274608966e0" y3="1.917677377354e1" z3="3.052875496432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.360639785552e-2" y3="1.987087599313e1" z3="2.207093009073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476355337390e0" y3="1.702835770267e1" z3="2.092503963242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269360250343e0" y3="1.776957412004e1" z3="1.323654651758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266300617986e0" y3="1.915112264675e1" z3="2.312406751522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506852836097e0" y3="1.986432310186e1" z3="2.457614297868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904486361591e0" y3="1.700558095542e1" z3="3.044220284725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.706544003175e0" y3="1.773191125313e1" z3="3.387718825519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721675989086e0" y3="1.915880500797e1" z3="2.902961678050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949286017173e0" y3="1.987853430573e1" z3="1.928437962030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399702005404e0" y3="1.697716401873e1" z3="-1.045607332492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123726680986e0" y3="1.773036292831e1" z3="-2.172471708262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166317524375e0" y3="1.917646836696e1" z3="1.591426872085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.385053413901e0" y3="1.985480983831e1" z3="9.827116304436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848899012250e0" y3="1.702925862372e1" z3="1.745012063934e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642893214601e0" y3="1.773309445478e1" z3="6.214975891048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630911514644e0" y3="1.913129146173e1" z3="9.508807845726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861571756412e0" y3="1.983236268393e1" z3="1.277281054589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230517664594e1" y3="1.698279243820e1" z3="-2.982644680466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106111282243e1" y3="1.771607806092e1" z3="-5.540267045479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108231907141e1" y3="1.911862029839e1" z3="6.972564698905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231185265027e1" y3="1.984839968209e1" z3="9.555326443826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479051320421e1" y3="1.702994613976e1" z3="2.243902303271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358951297899e1" y3="1.774019155756e1" z3="-1.892130878759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354278250840e1" y3="1.917734693522e1" z3="3.435337521957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475350438964e1" y3="1.987518247948e1" z3="4.207105462661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722453947981e1" y3="1.704044552489e1" z3="4.225837113129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599893336769e1" y3="1.774484635874e1" z3="3.221889523263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600233348161e1" y3="1.916073475154e1" z3="1.352430704176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721401729839e1" y3="1.983931050930e1" z3="8.717155062598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968535792893e1" y3="1.704752748315e1" z3="3.145567548222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845302121814e1" y3="1.775415287098e1" z3="4.055097353198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844538863230e1" y3="1.916487146507e1" z3="2.860072474818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967430882132e1" y3="1.988468002062e1" z3="2.341969601109e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.177573754588e-1" y3="1.651785474996e1" z3="-1.489512771337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677040630603e0" y3="1.730950644995e1" z3="-1.321981049656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305044284255e1" y3="1.734741808889e1" z3="-1.492476109407e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389562968050e0" y3="1.411565824761e1" z3="-1.570265122915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042074868994e1" y3="1.509352119663e1" z3="-1.402218461361e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658574358957e1" y3="1.321954992044e1" z3="-1.311171248156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.164442954651e0" y3="9.794073844891e0" z3="-1.357352130948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.890612970883e0" y3="8.890032891750e0" z3="-1.570756959220e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352586497766e1" y3="9.906736478457e0" z3="-1.466474821570e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114641019395e0" y3="8.765340437898e0" z3="-1.540059994320e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042957205522e1" y3="8.735982467407e0" z3="-1.486770306163e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788933647118e1" y3="6.761360694674e0" z3="-1.305303117940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775018599394e0" y3="2.604710670087e0" z3="-1.548876196099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490069603713e0" y3="2.635348219634e0" z3="-1.495885915803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396735896525e1" y3="2.643758749350e0" z3="-1.339422927484e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302043592718e0" y3="1.482365603451e0" z3="-1.421295421217e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.770842763338e0" y3="1.517244966624e0" z3="-1.404081450383e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659960724071e1" y3="2.679870400294e-1" z3="-1.580550303713e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0159,-.0173,.038;-1.1873,.6901,-.0711;-1.1533,2.1347,-.328;.0349,2.886,.0613;2.5198,-.0059,.077;1.274,.6817,-.2136;1.2823,2.1902,-.1353;2.5188,2.8658,.1937;4.9559,.0191,.0399;3.7147,.721,.0116;3.6914,2.1426,.0405;4.9067,2.8925,-.1777;7.3799,-.0121,-.0435;6.1842,.6927,-.1195;6.2102,2.1455,-.348;7.405,2.8791,.0287;9.8809,-.0173,.1125;8.6501,.6861,-.2226;8.6627,2.1919,-.0997;9.8658,2.8575,.3626;12.3008,-.01,.1985;11.0655,.7038,.2144;11.0663,2.142,.3505;12.2758,2.8624,.3959;14.7181,.0141,-.0431;13.5141,.6929,.0881;13.4736,2.1513,-.0534;14.7487,2.9003,-.1035;17.2463,-.0264,-.3141;15.9426,.7387,-.3812;15.9969,2.1649,-.1138;17.1964,2.8329,-.0475;19.6977,.0208,.0314;18.4711,.7372,-.1058;18.4283,2.1132,-.1249;19.6604,2.8733,-.2765;.0156,4.242,.316;-1.2344,4.953,.3383;-1.2312,6.3798,.4906;-.0019,7.0902,.5114;2.4978,4.2728,.3834;1.255,4.9749,.4408;1.2408,6.3731,.4863;2.4729,7.1099,.3735;4.9373,4.2887,.2192;3.7205,4.981,.3905;3.7287,6.4026,.3239;4.9242,7.073,.0787;7.3884,4.2418,.2546;6.1521,4.9651,.2487;6.1645,6.3864,.1688;7.3891,7.0526,.0655;9.8439,4.2586,.5362;8.6133,4.9587,.4264;8.6089,6.3641,.2902;9.8507,7.0512,.2441;12.2958,4.2562,.5455;11.0722,4.972,.6188;11.0551,6.3917,.4752;12.3032,7.1166,.3924;14.7577,4.3032,.2844;13.545,4.9834,.4808;13.5405,6.3971,.4825;14.7695,7.0958,.3481;17.2211,4.2654,.0746;15.9871,4.9855,.205;15.9752,6.3852,.2311;17.1856,7.1225,-.085;19.6779,4.2709,.134;18.4367,4.9366,.1422;18.483,6.3794,-.0266;19.6863,7.1029,.3434;-.0308,8.4878,.3621;-1.2291,9.2178,.3434;-1.2309,10.6528,.2396;-.0204,11.3769,.0707;2.4502,8.4763,.1939;1.1985,9.1697,-.0037;1.2221,10.6454,-.1853;2.4889,11.3592,.0358;4.896,8.4682,-.3507;3.6324,9.2143,-.2282;3.6861,10.6563,.0231;4.9129,11.3381,.1742;7.4143,8.478,-.2447;6.1551,9.2416,-.3763;6.1517,10.6472,.0505;7.3604,11.3155,.2316;9.8352,8.4561,-.1667;8.6209,9.2228,.047;8.611,10.5923,.1638;9.8562,11.311,.1933;12.3205,8.452,.0371;11.1093,9.1986,-.2873;11.0794,10.6433,-.0057;12.2816,11.3466,.0773;14.7922,8.4925,.0874;13.5554,9.1289,-.2519;13.5341,10.693,-.2661;14.7724,11.3777,.0148;17.2123,8.5542,.1564;15.984,9.2335,.0687;15.986,10.6623,.0216;17.2215,11.3373,.1124;19.6594,8.5094,.3485;18.4234,9.2284,.2674;18.4266,10.6534,.2653;19.6695,11.3625,.2656;-.0076,12.7568,-.007;-1.2081,13.4979,.1238;-1.2264,14.903,.0253;-.0158,15.6325,-.3496;2.4925,12.7551,.0965;1.2593,13.445,-.2698;1.2796,14.9172,-.3616;2.4893,15.6252,.0689;4.9117,12.7506,.3386;3.6893,13.4667,.2481;3.6833,14.9042,.2475;4.9142,15.6033,.3375;7.3719,12.7388,.3846;6.147,13.4564,.4059;6.1526,14.875,.361;7.3793,15.5482,.2303;9.8472,12.7227,.2759;8.6,13.4422,.3262;8.5828,14.844,.2062;9.8049,15.5693,-.1755;12.2906,12.7405,.2886;11.0628,13.4166,.2501;11.0917,14.8264,-.1084;12.3333,15.5625,.0287;14.7253,12.7754,.193;13.5247,13.4667,.2901;13.5202,14.9027,.2315;14.7693,15.6335,.3011;17.2473,12.7782,-.0911;15.958,13.526,-.0255;15.9937,14.9434,.3105;17.2182,15.6231,.363;19.6797,12.7852,.2391;18.4745,13.5054,.2021;18.4599,14.9015,.2825;19.6887,15.6114,.2223;.0015,17.0995,-.1402;-1.2307,17.7657,.2609;-1.2143,19.1768,.3053;.0236,19.8709,.2207;2.4764,17.0284,.2093;1.2694,17.7696,.1324;1.2663,19.1511,.2312;2.5069,19.8643,.2458;4.9045,17.0056,.3044;3.7065,17.7319,.3388;3.7217,19.1588,.2903;4.9493,19.8785,.1928;7.3997,16.9772,-.1046;6.1237,17.7304,-.0217;6.1663,19.1765,.1591;7.3851,19.8548,.0983;9.8489,17.0293,.0002;8.6429,17.7331,.0621;8.6309,19.1313,.0951;9.8616,19.8324,.1277;12.3052,16.9828,-.2983;11.0611,17.7161,-.0554;11.0823,19.1186,.0697;12.3119,19.8484,.0956;14.7905,17.0299,.2244;13.5895,17.7402,-.1892;13.5428,19.1773,.0344;14.7535,19.8752,.0421;17.2245,17.0404,.4226;15.9989,17.7448,.3222;16.0023,19.1607,.1352;17.214,19.8393,.0872;19.6854,17.0475,.3146;18.453,17.7542,.4055;18.4454,19.1649,.286;19.6743,19.8847,.2342;-.1178,16.5179,-1.4895;6.677,17.3095,-1.322;13.0504,17.3474,-1.4925;1.3896,14.1157,-1.5703;10.4207,15.0935,-1.4022;16.5857,13.2195,-1.3112;1.1644,9.7941,-1.3574;6.8906,8.89,-1.5708;13.5259,9.9067,-1.4665;4.1146,8.7653,-1.5401;10.4296,8.736,-1.4868;17.8893,6.7614,-1.3053;-1.775,2.6047,-1.5489;5.4901,2.6353,-1.4959;13.9674,2.6438,-1.3394;1.302,1.4824,-1.4213;8.7708,1.5172,-1.4041;16.5996,.268,-1.5806;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.8077460</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3898670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2219105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35866.0447639</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9237850</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2588954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2138630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.7798851</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1768614</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1297389</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8179929</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1282289</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.1310252</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.9061599</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0918368</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2634243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.2116496</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0392879</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9664685</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0329273</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0252542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4254278</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5148344</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0256590</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4837922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5612202</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5387217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5896870</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295893</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5679935</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5913979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297721</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5676186</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5766061</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302962</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5646946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5667067</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304496</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5668623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5681335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302373</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5697696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5701856</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301197</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5720136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5721803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301123</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.572710</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.021916586748e-2 8.177126345237e-3 -1.650649789791e-2 4.050590532617e-2 1.998524190338e-2 4.572129182096e-4 3.708830501389e-3 -9.281064421617e-4 -2.648418305863e-5 -2.538103251838e-3 2.960110987271e-2 -5.196097851730e-3 2.228074608180e-2 2.064499166836e-2 -5.461399772079e-3 1.623496639280e-2 5.057182339589e-3 -3.865007467463e-2 -4.032516304298e-3 1.941997268065e-2 1.731630944005e-2 -3.652902575068e-2 3.713967033094e-2 -2.781776411423e-2 -4.685547218179e-3 -2.061632072428e-2 -3.312901176813e-3 -6.489385100890e-2 -2.187632548818e-2 1.657216045584e-2 -1.540319598056e-2 8.232583680517e-3 -5.338039063108e-2 3.762667144976e-2 -3.061329211583e-2 -4.407586356634e-2 -8.807193163348e-3 2.266021289980e-2 3.198043278519e-3 -1.332122194564e-3 -4.754248990641e-3 1.765564170282e-2 -2.971791054282e-2 1.533005632137e-2 7.703521093631e-3 -2.955927584319e-2 -2.115542717093e-2 7.207115854882e-3 2.874565755641e-2 5.219638976362e-2 
-2.172015413563e-2 2.757461074558e-2 1.826341425498e-2 -3.461149167999e-2 1.335683975519e-2 1.448835786730e-3 6.657544123968e-2 -2.094928582806e-4 -3.205341436546e-2 3.652374388358e-4 -1.727983327456e-2 -1.209847772140e-3 1.593615266019e-2 1.331483923448e-2 -5.007725537837e-2 6.829496145832e-4 -7.716108186870e-2 -2.937249826052e-2 3.785155883930e-3 5.087667281073e-2 5.360538003671e-3 -6.080985003681e-3 1.207398614891e-2 -1.407969685128e-2 4.592718049473e-3 3.290647664947e-2 7.297875859174e-6 6.334817086377e-2 1.838839587067e-2 5.138115452453e-2 -1.728152327462e-2 -6.372975296276e-2 3.297429574372e-2 -3.975225164394e-2 3.070870222434e-2 -2.515684170095e-2 1.034734209545e-2 -3.823113648426e-2 8.716521119416e-3 1.442663946555e-2 2.399096827839e-2 1.181202188637e-2 5.938503718518e-3 -3.281157006941e-2 5.003239440241e-3 2.437173931025e-2 -3.141980871995e-2 5.544162162629e-3 -8.019032583292e-3 -3.884868714572e-2 -1.403258952749e-2 -2.972011643154e-2 3.003433222083e-2 -9.357411802967e-3 -1.449082479528e-2 
-1.659551920054e-3 1.202674928767e-2 -7.591372704275e-3 -3.188808395498e-2 -4.316979277420e-2 -1.025124335856e-2 1.129450183457e-2 4.089427863068e-2 -1.091844504345e-2 1.348405669477e-2 2.820689766965e-2 -3.509623947420e-2 -6.742088818677e-2 -5.085646981276e-3 2.227602782291e-2 -1.307157821670e-2 -7.363127629357e-3 -3.006679309458e-2 2.281583707214e-2 3.040674620090e-2 3.392249687865e-2 3.833273360755e-2 3.005398741328e-2 8.488587953058e-2 2.093585286468e-2 -1.173557253994e-2 2.303750788341e-2 -2.154504807307e-2 9.474219304200e-3 2.077593474620e-2 1.767490144059e-3 -8.581057638151e-3 -1.406185901899e-2 -2.894906951837e-2 5.037433143562e-4 2.698540154578e-2 7.695241516962e-2 -3.596760904038e-2 -9.069403894811e-3 8.342165555338e-4 -3.521195601525e-3 -1.249779603578e-2 -4.866867430127e-3 4.014027216914e-2 2.713818270393e-3 -7.617445973212e-2 -2.118364576542e-2 -4.722030003258e-3 1.544591983366e-2 1.780216188497e-3 3.490785810073e-2 2.308476192338e-2 -1.986539875970e-2 -1.707339112947e-2 3.254092157576e-2 
4.341003024763e-2 -1.951828408389e-2 3.241239390858e-2 -6.359241120305e-2 1.122003739113e-2 -6.922935163182e-2 9.295074973976e-3 4.574153610218e-2 3.900659643190e-2 1.306904920415e-2 -4.748000680134e-2 -2.322689875620e-2 1.702027866600e-2 -1.551340923700e-2 4.212971695603e-2 -1.577325243741e-2 2.004666955567e-2 -4.348049412095e-3 1.473450652314e-2 2.740584648700e-3 -2.192681208533e-2 3.015445130469e-3 -2.352248964835e-2 1.083121934877e-2 -1.251918405765e-3 -3.783657179280e-2 2.224385579715e-4 -1.121594273975e-2 1.359920366313e-2 4.596418510478e-3 2.286640466235e-3 1.465100753740e-3 1.256619154328e-2 1.759004502359e-2 -2.094935469279e-4 -3.103521435738e-2 1.160951211054e-2 2.853100217315e-2 2.692275887885e-2 3.204840960743e-2 -2.455766029364e-3 -1.424145731881e-2 7.044452441745e-4 2.106398991201e-2 1.619819479163e-2 -5.592280739809e-2 -8.993562570051e-3 -2.543842044754e-2 -3.694779300756e-2 4.023003608409e-2 8.461681507627e-3 9.304637311861e-3 -1.778777794004e-2 -2.558313722176e-2 2.723550994873e-2 
-5.198311654265e-2 4.030813932963e-2 1.267860088944e-2 1.816092651812e-2 -4.214792161699e-2 5.341685123290e-2 1.642104025234e-2 4.022491904982e-2 8.132683544666e-3 1.599206782466e-2 -8.282287019405e-2 -2.742031801771e-3 -1.014315062718e-2 -1.950189277562e-2 -3.617124768572e-2 -8.473322139230e-3 3.005395249833e-2 -3.350681324700e-2 -3.192333046632e-3 -4.993753517505e-2 4.596943030865e-3 -1.497620922960e-2 5.495250573392e-2 1.907552259520e-2 -2.326726974381e-2 3.468202369840e-2 -4.649168106008e-2 -4.462355096042e-2 -1.183563012559e-2 -1.345067216377e-2 -2.375705538708e-2 -7.691871860880e-3 5.685592782881e-2 -1.043790724446e-2 4.876998833554e-2 -3.462185142631e-2 -6.046648342307e-3 8.280385088141e-3 4.442482993431e-2 6.154463982583e-3 4.874117798457e-3 5.363385768946e-2 1.183237943952e-2 -4.497153577879e-2 2.856067512477e-2 -2.268123936008e-2 1.574361317174e-2 -1.353292815665e-2 -4.618251211347e-2 5.740909549075e-2 -3.036798867629e-3 1.316021103702e-2 -3.913245452039e-2 -1.802248842699e-2 -1.092841443684e-2 
8.461944204088e-3 -1.475613169487e-3 -2.484145664241e-2 -4.846127699743e-3 -1.478239135012e-3 -2.282797850545e-2 1.203981476399e-2 -1.187966796837e-3 3.126109896120e-2 -1.662546818742e-2 -3.607239470639e-3 -2.620205308567e-2 2.690465980477e-2 2.441652772035e-2 3.011649862082e-2 -8.800775853625e-3 5.964521351380e-4 -1.361219882870e-2 2.896426300108e-2 1.588006104209e-2 1.447642025812e-2 -1.720102763142e-2 -2.775596315195e-2 1.084463784490e-2 9.361033920563e-3 8.107057757896e-4 9.926047680697e-3 -2.424651931673e-2 1.946215548819e-2 -5.405775215874e-3 -5.702436663016e-3 3.958575861055e-2 2.877759122648e-2 -5.403977643831e-4 5.080559537395e-3 5.089628424818e-2 -4.665982534317e-2 2.344869916368e-2 -1.213724765626e-2 5.439950367700e-2 4.700838620637e-3 -8.338799030600e-3 6.838080378594e-3 7.367012869251e-3 8.127806123658e-4 6.427581097161e-2 -3.289490388993e-2 3.950879593309e-2 -3.216697301681e-2 -1.362705434429e-2 9.823018408921e-3 4.009450326665e-2 -6.452752622613e-2 2.385414042880e-2 7.389308273179e-3 
-2.948307170618e-2 -2.023696364300e-3 2.684204775208e-2 -5.849961607267e-2 -2.073844747782e-2 -7.588089655233e-2 2.672867591155e-2 2.867137363837e-2 -1.790779018099e-2 2.728721612719e-2 2.572924263896e-2 3.255605563941e-3 -1.115275263349e-2 1.316738611907e-2 -2.023131752987e-2 -5.382172728612e-2 -1.687086540592e-2 4.826994923668e-2 5.673324519128e-2 -4.060488739731e-2 8.782701140393e-2 2.440644278770e-2 2.295575326657e-2 -6.712906663703e-2 5.561196578569e-2 -2.218421821883e-2 5.250852713043e-2 -3.866776247456e-2 -1.983241566057e-2 -7.250967123536e-2 -1.506091867190e-2 -1.471395964179e-2 2.110922220908e-2 -3.176461953066e-3 -9.156596987598e-4 7.160939250231e-3 -4.948272702899e-4 -4.800633642866e-2 4.492754205680e-2 -7.940244473995e-3 1.826089813578e-3 -2.886101853533e-2 4.869585287084e-3 4.477403208833e-2 3.712481571961e-3 3.584572363516e-2 2.061766473150e-2 -5.379422959759e-2 -3.173976898677e-3 -3.599734160948e-2 -2.222556300920e-2 1.985328195545e-2 -3.773069785348e-2 3.115896424578e-2 7.909503223666e-3 
2.555437735074e-2 1.708639953667e-2 -1.032431029674e-2 -7.695296016073e-4 3.933044539928e-2 -4.834424340550e-2 -1.929739482103e-2 4.166107326998e-2 6.268148053522e-3 1.488587482469e-2 -5.198270057142e-2 1.697517556580e-2 2.048741801387e-2 1.957181886670e-2 5.065328758414e-2 2.056905927591e-2 9.517083250042e-2 -8.425367802200e-3 -2.887277505052e-2 -2.351577181267e-2 2.971535587090e-2 -2.032999440760e-2 1.995094952108e-2 -2.506873958172e-2 1.024975847472e-2 -1.792808183658e-2 -2.552973378192e-2 -1.028539054286e-2 1.106126285769e-2 -1.631396605791e-2 1.896929319805e-2 1.558561588547e-2 -5.672202251536e-4 1.143235537169e-2 2.005819485567e-2 8.680612585313e-3 -4.358564238097e-3 -4.287544510167e-2 -3.553505012313e-2 2.000911182435e-3 -1.692544693198e-2 8.651647594558e-2 -1.896639266039e-2 7.122504040311e-3 -4.019225708724e-2 2.599240705787e-2 1.743350936786e-2 5.712011380999e-2 6.743006858601e-3 2.516299214020e-2 1.943095068906e-3 1.897584057426e-2 3.156127932361e-2 -1.502926845594e-2 2.881239993962e-2 
7.035531829738e-4 1.253445293562e-2 7.226604199168e-3 -2.973907755794e-2 -1.337724315855e-2 -1.090348421459e-2 -8.836288228296e-3 1.305688003159e-2 -2.101137541880e-2 -1.906656084000e-2 -4.433956687846e-2 -5.658530255234e-3 -2.259469141173e-2 -5.802867097802e-3 1.793740568668e-2 7.030414569326e-3 2.277571384007e-2 2.948039147562e-2 1.964880690061e-3 1.996909786870e-2 2.460164683112e-2 2.215674484022e-2 -1.646262998386e-3 -1.942139594793e-2 -2.191755536457e-2 -4.372026800297e-2 -4.880534025375e-3 -1.409031985895e-4 4.016760472954e-3 6.680493231319e-3 -5.983880845328e-3 -4.112239633700e-2 4.789742970076e-2 -4.514665868454e-3 4.153887303952e-3 -1.126905765585e-2 1.100869835652e-2 1.863731326184e-2 -3.143490539964e-2 -4.562492680691e-2 -9.158486221770e-3 -2.329944333900e-2 3.585749856076e-2 -5.012379555785e-2 -6.352629710962e-3 6.845371383626e-3 -9.360875760547e-3 -1.993607614965e-2 4.541589381861e-4 -4.445850328673e-2 1.913019199591e-2 -6.930498456569e-3 -1.649353566109e-3 8.879756451316e-3 4.294247368078e-3 
-8.028426758314e-3 -2.080768326077e-2 -1.095338491668e-2 1.013253258468e-2 3.974187446974e-2 -2.532355437594e-3 6.803383268035e-3 -1.410306469283e-3 -2.474219994993e-2 4.129948959964e-2 2.734716836584e-2 -1.351433189509e-2 -4.505676088446e-2 3.090887886943e-2 6.479290035607e-2 -2.349332609684e-3 -6.530122076504e-4 -8.643843356221e-2 -5.005098021392e-3 -4.156998602434e-4 2.152316985236e-2 6.894036280237e-2 2.019120134281e-2 3.772674734270e-2 1.205597808223e-2 -3.147443568642e-2 3.232126762717e-2 -8.138456300946e-3 -2.324894205970e-2 -7.783626850625e-2 7.470674388243e-3 -1.638545138946e-2 2.702387280450e-2 2.562984615167e-2 -1.872775391427e-2 3.974257289956e-2 -8.744721384617e-3 -2.081106918807e-2 8.727388852365e-3 2.238241333097e-2 2.552693669136e-2 1.698870911066e-2 1.187868042535e-2 5.340888006884e-3 1.615276801359e-2 -3.117599664087e-5 2.554097257285e-2 9.523990284289e-3 -1.477182607213e-2 6.405944507654e-3 -2.947799556036e-2 -2.262049859706e-2 1.200416284171e-3 3.968275149195e-4 -7.657263387491e-3 
1.531991057609e-2 -1.784199706305e-2 -1.639115712392e-2 -4.709644728681e-3 1.569409900038e-2 7.559484915479e-3 6.321695872066e-2 -3.153977660706e-3 4.269493625239e-3 2.350113076008e-2 -1.063633438615e-2 4.760631112446e-2 1.875851362512e-2 1.017973088252e-2 -1.009708283126e-2 -1.305777394067e-2 3.034880490830e-2 5.606556104526e-3 9.106110330551e-3 -1.490536292223e-2 -1.759499407898e-2 -3.293119309875e-2 -2.363088329218e-2 -2.808081896485e-2 3.877978677667e-2 1.556610544277e-2 1.959208690591e-3 -1.666995008374e-2 -3.079252249082e-2 -2.027096013963e-2 -7.835518931123e-3 -1.913794873813e-2 2.213475722218e-2 1.761684294648e-2 2.329113997061e-2 -8.826178626097e-3 -1.016356512832e-2 -1.647744004737e-2 -4.052816723838e-2 -1.527451224238e-2 -3.374202102112e-2 -3.514463980230e-2 9.506741522740e-3 -3.223719637902e-2 -1.792916001748e-2 3.953677554419e-2 -2.404391674888e-2 -4.267824623202e-2 -4.578773135014e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.298137116792e-2 6.838499076819e-2 1.105784896310e-1</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.517083250042e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.843906322505e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.517083250042e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017429373031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947700045189e-1 5.088927437449e-1 4.633040646900e-1 7.551147839714e-1 4.553319231319e-1 5.029264357273e-1 1.847638449249e-1 4.883601725321e-1 4.919003370265e-2 3.241679638278e-2 5.667304911397e-3 3.100504836471e-2 4.568621642831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021090156982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008173658335e-1 5.048530390375e-1 4.680900828185e-1 7.615078623011e-1 4.561699725991e-1 4.740376966459e-1 1.835684828394e-1 5.096634801499e-1 4.626339629752e-2 2.654548547928e-2 5.532971469946e-3 3.520601631727e-2 4.883430519326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988131246050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884003997974e-1 5.867114043571e-1 3.916068551926e-1 5.787486011707e-1 4.002132606736e-1 5.380066723005e-1 3.049957997192e-1 5.106889925199e-1 4.949657858107e-2 6.418823126290e-2 6.261575720263e-2 5.675504013182e-2 5.570365314048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034114345771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152112420903e-1 4.990534001625e-1 4.681881899129e-1 7.568402654444e-1 4.912158687749e-1 4.963027147682e-1 1.913943042911e-1 4.566288513854e-1 4.821324346167e-2 2.895874718033e-2 1.171583903009e-2 2.550446121381e-2 4.488721805598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013046554528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946782366621e-1 5.095568838495e-1 4.517189845240e-1 7.596708839641e-1 4.581845341126e-1 5.061987465684e-1 1.849264739224e-1 4.873192140562e-1 4.782966088475e-2 3.151783487229e-2 5.740525534626e-3 2.910041755574e-2 4.660415802121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993822680546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980952952952e-1 5.825206427906e-1 3.966865284906e-1 5.941914286936e-1 3.959499121681e-1 4.940245216206e-1 2.917774105308e-1 5.562382412939e-1 5.677616722607e-2 5.709747985176e-2 5.898354263354e-2 6.181799828239e-2 4.966351166870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982587928931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963504722584e-1 5.848943540371e-1 3.988835314044e-1 5.785721616931e-1 3.871608970744e-1 5.024031021733e-1 2.883756830680e-1 5.636954239127e-1 5.284864866823e-2 4.940569531942e-2 6.576129809475e-2 6.453536068448e-2 4.970130054340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018849225425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894398495630e-1 5.112744527223e-1 4.591839910619e-1 7.626654716491e-1 4.624866493705e-1 4.962591612504e-1 1.893592751828e-1 4.842865945687e-1 4.767934629879e-2 3.198151606814e-2 6.765602828063e-3 3.046600238406e-2 4.700131247730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989212141494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783106128462e-1 5.186460774880e-1 4.539171483767e-1 7.507795574654e-1 4.326125786290e-1 4.992635086309e-1 1.810345836837e-1 5.118311096331e-1 4.725708178869e-2 3.113487551362e-2 3.539471900299e-3 3.409655083960e-2 4.678898469851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997862844826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750197246558e-1 5.209019783553e-1 4.430160782755e-1 7.508599895893e-1 4.511334769093e-1 5.047228220010e-1 1.808172152104e-1 5.033537633971e-1 4.667627565358e-2 3.512566628783e-2 3.335953482010e-3 3.434551875520e-2 4.855438225334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008354465794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930178377021e-1 5.112198834373e-1 4.287420752389e-1 7.439601207868e-1 4.730815400916e-1 5.169230749924e-1 1.907231523509e-1 4.847186901454e-1 4.644408657059e-2 3.495034752730e-2 6.973365812941e-3 2.842985895783e-2 4.917043217958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973379779470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929088194677e-1 5.847901188923e-1 4.017686089075e-1 5.660458650832e-1 3.883475085674e-1 5.436460865118e-1 2.973091836497e-1 5.211559638735e-1 4.897993119448e-2 5.768261666293e-2 6.976946755978e-2 5.067151572276e-2 5.030409337708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019602018583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969803462977e-1 5.067906270736e-1 4.612083948416e-1 7.686521698915e-1 4.520226339104e-1 4.998370472809e-1 1.797884508667e-1 4.923401717575e-1 4.835727207065e-2 3.199137813636e-2 4.174071498638e-3 3.053205911951e-2 4.692739583756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018756759449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993237006554e-1 5.059945434866e-1 4.654302726317e-1 7.574891801462e-1 4.609172611427e-1 4.755083520836e-1 1.842951858761e-1 5.078698870761e-1 4.522074412034e-2 2.723520429850e-2 5.139173861477e-3 3.557980089613e-2 4.875345317391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996546539700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911549709354e-1 5.833980874854e-1 3.946811574160e-1 5.993700321816e-1 4.038653687833e-1 5.335215327278e-1 3.017201301043e-1 4.996614801299e-1 5.137300397816e-2 6.251409467845e-2 5.718426377167e-2 6.016950733283e-2 5.793291017549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033829046652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149079281128e-1 4.983570833706e-1 4.655323233648e-1 7.594959958163e-1 4.766217478250e-1 4.973036295581e-1 1.943776008671e-1 4.669053473148e-1 4.805406154003e-2 2.968429288543e-2 1.044978709474e-2 2.596839193690e-2 4.617085696568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013488411045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949292845255e-1 5.100495020851e-1 4.535211795403e-1 7.565689939489e-1 4.683443538650e-1 5.055003847698e-1 1.835551174773e-1 4.798288447766e-1 4.736383180984e-2 3.299728144153e-2 5.693670221568e-3 2.848784063604e-2 4.664812594802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990796513971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965535455123e-1 5.830767869249e-1 3.888904355420e-1 6.002311183295e-1 3.964173699614e-1 4.975434787370e-1 2.908912050588e-1 5.535979682677e-1 5.795846384660e-2 5.827919463386e-2 5.662049489810e-2 6.054826240718e-2 5.018818985129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980130557053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949018073862e-1 5.842901362605e-1 4.077169198381e-1 5.637567125132e-1 3.942113373762e-1 4.981024064428e-1 2.987387938212e-1 5.572736006515e-1 5.136089057551e-2 4.737751246377e-2 6.912611039268e-2 6.473910268620e-2 4.853522664489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012963272125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916054284350e-1 5.106733373402e-1 4.621625780665e-1 7.469348365210e-1 4.675338848341e-1 4.967834788754e-1 1.979003618863e-1 4.778210262669e-1 4.762078886515e-2 3.060086874655e-2 8.476955139519e-3 2.912807232026e-2 4.572165482819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997975263539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784722816691e-1 5.184865974702e-1 4.476072947254e-1 7.604939631401e-1 4.444483279355e-1 5.063256647953e-1 1.744985514530e-1 5.035550176907e-1 4.793754325328e-2 3.236078286897e-2 2.042062456349e-3 3.481476373041e-2 4.693241235086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999839774927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830847978326e-1 5.161173374145e-1 4.451003803635e-1 7.551698577312e-1 4.515315327116e-1 4.989077027793e-1 1.792676732925e-1 5.050087634641e-1 4.558506383809e-2 3.333734502719e-2 3.242676941706e-3 3.477016137266e-2 4.871648215830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994478208751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783009614363e-1 5.194051892980e-1 4.391888669568e-1 7.480278539282e-1 4.480821450675e-1 5.042044403921e-1 1.813911351618e-1 5.084475692992e-1 4.546210542945e-2 3.302094040063e-2 3.176726455697e-3 3.558580635044e-2 5.018446857509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016390846868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944440410998e-1 5.099145418552e-1 4.542044471844e-1 7.545103574507e-1 4.885043552324e-1 5.009812623969e-1 1.882209082296e-1 4.656454020875e-1 4.666759327046e-2 3.180851984766e-2 8.173408642733e-3 2.704123637368e-2 4.627477319649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010927043747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970016461363e-1 5.083151424236e-1 4.508326454982e-1 7.430312228888e-1 4.694138851282e-1 5.021624995774e-1 1.913728602114e-1 4.862998861613e-1 4.685335777225e-2 3.389760597436e-2 6.661072383152e-3 2.787792944843e-2 4.720729014370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023116934164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982662028053e-1 5.056721182019e-1 4.623225681079e-1 7.734047352000e-1 4.531818042542e-1 4.804941773331e-1 1.778313921433e-1 5.096200763737e-1 4.662188198607e-2 2.673799711604e-2 4.500097394711e-3 3.523887506325e-2 4.922500818448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984836122245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923953795956e-1 5.882065883133e-1 3.834797634419e-1 5.667907347313e-1 4.203649494624e-1 5.442275984555e-1 2.973787464284e-1 5.096334608085e-1 4.742840791558e-2 6.424103161144e-2 6.622088123577e-2 5.092336122538e-2 5.354521902014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972426878303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886235862597e-1 5.904373818801e-1 3.999363503714e-1 5.909787801634e-1 3.660571625211e-1 5.434303778080e-1 2.828330503011e-1 5.311198346256e-1 5.220620663118e-2 5.377516989965e-2 5.591141559562e-2 6.492255107584e-2 5.219501117080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982641053991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985056586391e-1 5.809193877774e-1 3.997182005570e-1 5.828917799510e-1 4.006313659811e-1 5.374113305217e-1 2.953336758750e-1 5.092640370327e-1 4.966716372552e-2 5.783380399599e-2 6.546775492969e-2 5.350749037911e-2 5.148940462541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992477564073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929257287100e-1 5.821972550984e-1 3.983153836997e-1 5.905023324433e-1 4.003012083908e-1 5.335350315812e-1 3.006538248059e-1 5.082928183038e-1 5.084147535960e-2 6.395785412241e-2 5.987006516631e-2 5.604028062637e-2 5.504430576512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033787846213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152732960997e-1 4.974412433225e-1 4.643983384798e-1 7.782218953041e-1 4.627688832586e-1 4.771702842827e-1 1.754312225363e-1 5.027538729648e-1 4.706155290950e-2 2.676562158874e-2 6.203139763996e-3 3.191361750000e-2 4.838487820185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000899480907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759274515485e-1 5.177809138116e-1 4.461169548208e-1 7.540947445387e-1 4.462430127926e-1 4.989329250299e-1 1.830141341198e-1 5.095356068242e-1 4.642954839062e-2 3.419715085229e-2 2.403556267771e-3 3.785336649911e-2 4.837011541086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994617070744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780958513079e-1 5.178059429430e-1 4.544277393270e-1 7.485574181606e-1 4.362852263301e-1 4.972541853748e-1 1.840727548463e-1 5.115906463940e-1 4.720687964292e-2 3.271268040102e-2 3.762247983242e-3 3.586694502065e-2 4.697855301265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012716951329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923270504222e-1 5.104683791290e-1 4.403973217629e-1 7.558633446111e-1 4.702504116843e-1 5.164696933488e-1 1.848846816431e-1 4.785110818745e-1 4.967009961979e-2 3.507009721731e-2 5.359800250976e-3 2.762994479341e-2 4.581504497165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010127799053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957026441414e-1 5.088284084856e-1 4.427211958470e-1 7.578864904725e-1 4.619173616574e-1 5.150731151439e-1 1.815841518251e-1 4.835861681068e-1 4.989254405138e-2 3.373461359761e-2 4.899417921848e-3 2.872412169836e-2 4.557756610436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972995797059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892022573359e-1 5.871012429072e-1 3.990512343297e-1 5.767632567318e-1 3.824215167717e-1 5.406165749613e-1 2.946764943565e-1 5.255047481982e-1 5.069023517803e-2 5.707539952839e-2 6.366303528982e-2 5.496248110325e-2 5.126732036689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995826534768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804013803877e-1 5.163114766159e-1 4.591312417491e-1 7.513554150836e-1 4.459061735074e-1 4.956291673930e-1 1.863241562722e-1 4.954294453039e-1 4.833591655036e-2 3.490022733407e-2 4.317654528051e-3 3.251137255479e-2 4.527290748757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997574885819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823531892059e-1 5.155571615546e-1 4.485448676200e-1 7.591305978178e-1 4.533348504171e-1 4.951797700566e-1 1.802373767391e-1 5.001873607948e-1 4.641043669443e-2 3.197075217294e-2 4.060456411664e-3 3.368454713596e-2 4.692351919800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000461664379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790681232078e-1 5.184112156742e-1 4.486628723261e-1 7.603829944312e-1 4.577188475352e-1 4.989660739518e-1 1.754177163535e-1 4.969164334714e-1 4.644555550836e-2 3.432475309479e-2 2.503812962521e-3 3.372157824961e-2 4.792168761269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996232206455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823001001803e-1 5.166828665945e-1 4.539133103109e-1 7.620004207258e-1 4.415654683387e-1 4.984084957692e-1 1.732299432442e-1 5.039251621607e-1 4.765491657098e-2 3.513063756219e-2 1.971907355312e-3 3.283173367496e-2 4.661724396695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000923904717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827588255416e-1 5.150987498868e-1 4.505247244187e-1 7.675458719861e-1 4.474917302477e-1 4.948750251215e-1 1.734864242477e-1 5.042128978770e-1 4.615032880479e-2 3.495582577064e-2 2.554546983770e-3 3.350345113971e-2 4.776550269074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998066521309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859660408512e-1 5.143531477657e-1 4.504356195349e-1 7.660974412360e-1 4.507025258439e-1 5.053902546812e-1 1.670539927537e-1 4.943053060293e-1 4.846316558398e-2 3.553829292363e-2 2.196105513420e-3 3.234223990051e-2 4.522238869103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000153991467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.863117992002e-1 5.137328046643e-1 4.452247735171e-1 7.690949294374e-1 4.535391498046e-1 5.081450545033e-1 1.684380847566e-1 4.923592324981e-1 4.860834325918e-2 3.574531887179e-2 1.890299487353e-3 3.178298048829e-2 4.528122097840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992171440650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795489973457e-1 5.171737167206e-1 4.513683455773e-1 7.477772072768e-1 4.451059585901e-1 5.034923621140e-1 1.871024262550e-1 4.955377473538e-1 4.892574194163e-2 3.557527097129e-2 3.380397804321e-3 3.162358207020e-2 4.555968662946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012948770507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907653706878e-1 5.108332437599e-1 4.785924778341e-1 7.455558215535e-1 4.399720657634e-1 4.659047094024e-1 1.965234955024e-1 5.226924568106e-1 4.564361902785e-2 2.481461796470e-2 7.643070393441e-3 3.570394901792e-2 4.830387278876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999966451243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776660434915e-1 5.183063518897e-1 4.461147941270e-1 7.610750154352e-1 4.471790106792e-1 5.023207519972e-1 1.761209488215e-1 5.049323383969e-1 4.725165619981e-2 3.340557755529e-2 2.238903118019e-3 3.585934451007e-2 4.749571502186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992985008770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803260373964e-1 5.185032648654e-1 4.485192994982e-1 7.448677514127e-1 4.468084395980e-1 4.994455436657e-1 1.840501437332e-1 5.063289285936e-1 4.697506819834e-2 3.269297679977e-2 4.242431511932e-3 3.293341793482e-2 4.729170556171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016106746251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995802542922e-1 5.048988075105e-1 4.928563560824e-1 7.417839770249e-1 4.487783719895e-1 4.534581941526e-1 2.001152026445e-1 5.134072515322e-1 4.521067546426e-2 2.486630990019e-2 9.213589850906e-3 3.468370341712e-2 4.725405238988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995571594773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760057674007e-1 5.191415483165e-1 4.487726715415e-1 7.427936168715e-1 4.419308956069e-1 5.055988423437e-1 1.909576127960e-1 5.031190188770e-1 4.849447828110e-2 3.553368936833e-2 4.471546717567e-3 3.284539944973e-2 4.590650720215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991739281411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755879940422e-1 5.216034790734e-1 4.406415876801e-1 7.495928860367e-1 4.426264877573e-1 5.060117326876e-1 1.785163183542e-1 5.121133517968e-1 4.775701208254e-2 3.274518035821e-2 2.586000722784e-3 3.389362149321e-2 4.806362932543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998285378072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759522174680e-1 5.198683118480e-1 4.513621334106e-1 7.508120527052e-1 4.380450854636e-1 4.998775962758e-1 1.794976320499e-1 5.139800032393e-1 4.715721264785e-2 3.221268790956e-2 2.740442748547e-3 3.880157535086e-2 4.797842695487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026044363925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.056266613107e-1 5.004418144767e-1 4.804427059913e-1 7.709343964416e-1 4.525092807930e-1 4.642258800271e-1 1.816566355946e-1 5.078746695571e-1 4.582073899417e-2 2.629131673369e-2 7.269367546979e-3 3.529493581418e-2 4.765596064362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996850343021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791375078867e-1 5.181270646570e-1 4.492145177282e-1 7.576719667015e-1 4.469446612867e-1 4.998663769307e-1 1.794844994417e-1 5.031600124632e-1 4.680361194693e-2 3.389956529854e-2 2.746295321298e-3 3.238487146198e-2 4.740939189688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995445083154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820561746235e-1 5.168675085789e-1 4.471227015246e-1 7.585090708900e-1 4.484216576801e-1 5.028263966853e-1 1.767579717590e-1 5.004590474395e-1 4.772113966597e-2 3.351137125265e-2 3.198730945170e-3 3.146231008282e-2 4.653100202672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003380093334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845618512662e-1 5.148434646710e-1 4.555905500577e-1 7.515556560814e-1 4.459096437870e-1 4.987753523088e-1 1.792745857308e-1 5.044250560396e-1 4.807221000688e-2 3.289927827520e-2 3.750380575807e-3 3.712486017631e-2 4.659720435688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021990415603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038301036303e-1 5.030344369317e-1 4.897344253759e-1 7.530761062136e-1 4.532656737863e-1 4.565936186399e-1 1.925698830703e-1 5.091389423790e-1 4.504099522286e-2 2.453933330313e-2 8.709432242178e-3 3.506962069701e-2 4.738784411048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995481234832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818225050599e-1 5.164340010133e-1 4.526096510639e-1 7.555177061817e-1 4.466711669516e-1 5.007033650915e-1 1.790042641224e-1 4.984506982553e-1 4.812045136512e-2 3.463923352388e-2 3.193991896960e-3 3.216888619727e-2 4.614531410946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995324901483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834736873874e-1 5.166906671318e-1 4.511675091472e-1 7.641745739568e-1 4.522599184441e-1 4.964052313020e-1 1.698052864486e-1 5.000028412922e-1 4.667290619488e-2 3.259022726566e-2 2.175595498405e-3 3.244830490288e-2 4.745815251093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993469281018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799235717133e-1 5.180507416194e-1 4.519754850076e-1 7.518408380230e-1 4.495676862470e-1 4.944401456014e-1 1.817475274890e-1 5.021842824614e-1 4.719062542265e-2 3.198894740071e-2 4.313973191142e-3 3.370763546594e-2 4.653782137557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995853746174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802179953427e-1 5.165011199944e-1 4.663562567114e-1 7.464248932826e-1 4.465677110551e-1 4.863938295952e-1 1.910243007051e-1 4.962645924780e-1 4.772927809699e-2 3.369265166919e-2 6.210507744250e-3 3.326763521654e-2 4.520297428285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012412031160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922997974329e-1 5.102828445019e-1 4.801190781776e-1 7.543276587995e-1 4.517872347400e-1 4.622784052886e-1 1.893281903694e-1 5.115109900595e-1 4.499266320198e-2 2.558122326258e-2 7.750122347145e-3 3.412218216531e-2 4.803164081410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995867331915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807882946416e-1 5.173117551527e-1 4.475512990079e-1 7.525447010968e-1 4.529214144647e-1 5.037734431111e-1 1.795928456605e-1 4.966107223896e-1 4.773877648262e-2 3.441852596041e-2 3.380396193812e-3 3.323296791240e-2 4.600218984085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997306129341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817497192617e-1 5.167638272729e-1 4.469259682282e-1 7.677942670602e-1 4.515385354437e-1 5.035536558677e-1 1.704688766689e-1 4.965644529839e-1 4.835090242006e-2 3.359332116500e-2 2.196577063829e-3 3.161561339764e-2 4.619041250683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001151423166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775159497426e-1 5.187007828358e-1 4.559710146105e-1 7.541260967758e-1 4.490623663907e-1 4.908709263011e-1 1.843659813184e-1 5.034710843008e-1 4.588776053854e-2 3.510423995560e-2 4.211487191848e-3 3.407824177911e-2 4.778549142473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003114479526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838194457146e-1 5.150639896129e-1 4.502172656263e-1 7.581810990983e-1 4.537923085230e-1 4.951068214626e-1 1.778625834913e-1 5.020835725614e-1 4.632938177195e-2 3.331697859006e-2 3.459131111080e-3 3.625939951385e-2 4.762250244898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994744291193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767624532738e-1 5.192308605281e-1 4.434629649051e-1 7.497817359181e-1 4.395286694947e-1 5.092011430493e-1 1.818459117482e-1 5.073612511371e-1 4.830881955632e-2 3.444034119185e-2 2.903174045994e-3 3.520747971054e-2 4.670948663406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017219919673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968904119966e-1 5.077402534026e-1 4.391113844672e-1 7.602136994977e-1 4.724220371366e-1 5.132910751247e-1 1.857761080202e-1 4.794177509665e-1 4.824411747668e-2 3.436895674381e-2 5.496785414830e-3 2.703191530911e-2 4.721542411641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985908118081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875956319222e-1 5.875900799014e-1 3.866382536797e-1 5.862801884412e-1 3.901443510890e-1 5.490525914840e-1 2.955206600908e-1 5.192150888794e-1 5.185749650550e-2 6.024870604871e-2 6.025759708830e-2 5.732509332746e-2 5.418237962378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018082274691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930962252474e-1 5.092510386592e-1 4.830261066301e-1 7.476148923757e-1 4.478820715397e-1 4.634012314890e-1 1.957082513967e-1 5.134837622502e-1 4.536129497157e-2 2.478709692892e-2 8.009777601355e-3 3.861733101250e-2 4.784319458847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013089744815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894150152572e-1 5.135459297721e-1 4.685505998149e-1 7.640527700435e-1 4.340010197909e-1 4.777187394677e-1 1.734983931693e-1 5.266713522292e-1 4.697630984507e-2 2.609559541736e-2 4.155136726214e-3 3.886905518429e-2 4.953982809747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977579799050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920867753637e-1 5.874589640933e-1 3.796553745943e-1 5.765545881901e-1 3.951942565372e-1 5.513964932851e-1 2.930758230206e-1 5.222313076414e-1 5.009610063467e-2 6.064086742184e-2 6.497554176796e-2 5.131653448661e-2 5.289717201359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016422795256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953280327763e-1 5.077214727100e-1 4.444901590550e-1 7.576628256178e-1 4.789262206653e-1 5.076079434242e-1 1.902084517112e-1 4.739421786747e-1 4.681570464042e-2 3.389833067481e-2 6.860648223190e-3 2.604064783814e-2 4.692017924468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012459690297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922082021508e-1 5.089466208075e-1 4.603302054375e-1 7.602794894411e-1 4.560733927604e-1 4.991758652132e-1 1.869367569376e-1 4.869115799375e-1 4.855227141455e-2 3.120900410519e-2 7.088826269594e-3 2.892230399001e-2 4.582517183236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994943526925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777737841681e-1 5.191527670602e-1 4.397656035442e-1 7.525258249454e-1 4.525868545760e-1 5.040844047651e-1 1.773000665404e-1 5.066100370237e-1 4.599422868838e-2 3.333047988891e-2 2.695290114069e-3 3.404398253549e-2 4.908020307507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995511666421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797409769689e-1 5.176404922663e-1 4.401662348020e-1 7.567346601902e-1 4.579690685207e-1 5.032447234396e-1 1.768589691298e-1 4.998458734412e-1 4.571695062402e-2 3.339096741743e-2 3.342613395103e-3 3.257598920697e-2 4.828414701855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015613417875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993306520716e-1 5.079329225924e-1 4.624735592881e-1 7.537684765321e-1 4.568591970219e-1 5.086394743509e-1 1.820005474193e-1 4.818380732798e-1 4.986452860041e-2 3.506042600898e-2 5.132022722263e-3 2.756503017662e-2 4.514850781074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037950185234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110858003415e-1 5.042481781210e-1 4.734771274656e-1 7.618309160265e-1 4.947156343766e-1 4.945880854964e-1 1.831507450742e-1 4.539214081668e-1 4.871896457939e-2 2.956210895479e-2 1.209008589431e-2 2.462227385425e-2 4.593885688267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975284678755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940450746417e-1 5.883724770983e-1 4.079981463317e-1 5.568241904474e-1 3.956917893021e-1 5.115535354985e-1 2.874559456144e-1 5.563554109444e-1 5.086726194442e-2 4.560115965866e-2 6.895996355610e-2 6.348825243903e-2 4.807147127815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996084787239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958583844959e-1 5.844752229671e-1 3.802030596502e-1 6.010184612048e-1 4.030865562103e-1 5.125277304098e-1 2.895885296222e-1 5.441635984804e-1 5.968872596124e-2 6.391701486770e-2 5.296487815323e-2 5.911820560163e-2 4.947441961440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024197335183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007519099751e-1 5.063597306047e-1 4.611146553225e-1 7.584178910161e-1 4.551557192612e-1 5.059264214468e-1 1.795716838236e-1 4.917430121182e-1 4.967116739195e-2 3.443522235747e-2 3.715641437969e-3 2.994984090489e-2 4.738443952283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989316137681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978207146416e-1 5.817964882821e-1 4.021148925143e-1 5.966575760798e-1 3.777965135023e-1 5.357202763332e-1 2.944590891503e-1 5.239454834136e-1 5.232422386574e-2 5.595297767132e-2 5.696312237573e-2 5.948636117205e-2 5.427841867837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977968017731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868464144315e-1 5.893288722297e-1 3.840143906123e-1 5.513998154552e-1 4.197250133364e-1 5.450043381383e-1 3.060781529636e-1 5.109664187081e-1 4.684795538738e-2 6.385792446222e-2 6.902904362424e-2 5.155630192772e-2 5.331337645449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020178928743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001412376248e-1 5.053937353861e-1 4.655752991108e-1 7.647464161664e-1 4.523559341067e-1 4.777406421489e-1 1.811108013202e-1 5.102552722285e-1 4.625270542404e-2 2.673639010019e-2 5.558669965791e-3 3.535033264824e-2 4.896149251267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994513422586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789869408934e-1 5.174125833025e-1 4.568657267616e-1 7.531061866649e-1 4.424861106360e-1 4.944055799973e-1 1.810194377029e-1 5.054863193073e-1 4.759828429420e-2 3.069463375567e-2 3.701244202990e-3 3.626017901369e-2 4.649019605377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977799104307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874479886758e-1 5.899545196526e-1 3.860310937523e-1 5.599205887269e-1 4.168255286975e-1 5.476031163083e-1 2.938921337717e-1 5.171905486128e-1 4.714114557895e-2 6.090712635718e-2 6.721784652833e-2 5.026334715995e-2 5.340412048505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997813352244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026098911709e-1 5.792242843219e-1 4.021268851519e-1 5.964139829866e-1 3.949227808394e-1 5.314473002279e-1 2.943252196864e-1 5.150186913409e-1 5.141789285523e-2 5.813286562800e-2 5.834710647678e-2 5.890980647050e-2 5.491664508761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018924808997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028111590995e-1 5.033662719797e-1 4.953219277149e-1 7.524683544430e-1 4.511853758482e-1 4.487539357374e-1 1.921080550031e-1 5.124990167769e-1 4.517087029253e-2 2.438181016650e-2 8.080483948130e-3 3.540107694754e-2 4.737647104002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995445689482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855349932229e-1 5.153851646941e-1 4.522151311019e-1 7.530184422446e-1 4.503383959219e-1 4.942214319955e-1 1.791001687686e-1 5.029324487512e-1 4.679156265621e-2 3.171659529936e-2 3.784818886051e-3 3.347000267137e-2 4.693653326811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975371556166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838955209417e-1 5.924768889768e-1 4.000230521318e-1 5.585846867851e-1 3.943682007359e-1 5.409598267752e-1 2.986134381390e-1 5.269547184863e-1 4.822672447798e-2 5.813483417025e-2 6.797868164783e-2 5.344717591847e-2 5.170780697970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028102188777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036268565257e-1 5.075892671343e-1 4.371871818600e-1 7.679899008151e-1 5.081224689615e-1 5.166928953012e-1 1.764965601772e-1 4.505035812754e-1 4.859179750653e-2 3.156600325465e-2 1.014480970032e-2 2.347319800787e-2 4.611766825686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994472226531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784340875838e-1 5.174893000831e-1 4.558662264499e-1 7.455658277989e-1 4.402987324712e-1 5.054221019752e-1 1.867681744758e-1 4.982687003429e-1 4.969940739515e-2 3.557775263610e-2 3.318975352947e-3 3.245784964877e-2 4.530509031750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990615147850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784578069415e-1 5.185892862293e-1 4.488742643353e-1 7.514062717920e-1 4.444950964035e-1 5.024956875043e-1 1.783085370650e-1 5.045349954371e-1 4.750650507019e-2 3.312508084175e-2 3.316773455286e-3 3.305907596161e-2 4.644576681273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033873872291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.185942052863e-1 4.966754793687e-1 4.745476380090e-1 7.465419351428e-1 4.830551464283e-1 4.866461612174e-1 2.031094153029e-1 4.651218022038e-1 4.791033993859e-2 2.623870539919e-2 1.331038362235e-2 2.764848736774e-2 4.447417300406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983780126470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.821354129766e-1 5.888878923099e-1 3.913971400346e-1 5.846376442197e-1 3.933007916082e-1 5.370119046166e-1 3.024316509430e-1 5.159535188913e-1 5.062618741549e-2 6.216481901970e-2 5.885641847316e-2 5.938482432044e-2 5.699192164163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021571466136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047313809302e-1 5.033915912642e-1 4.743691559054e-1 7.572655343233e-1 4.589180172918e-1 4.680681928155e-1 1.869318563747e-1 5.056581536162e-1 4.574126654625e-2 2.642403156135e-2 6.409914387595e-3 3.520435329437e-2 4.845801782491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017939677153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986019092399e-1 5.055724436354e-1 4.684400544316e-1 7.537007699854e-1 4.501807683574e-1 4.904077939715e-1 1.947799811037e-1 4.942344086082e-1 4.781566855760e-2 3.024756658858e-2 6.913239993540e-3 3.132379585692e-2 4.572127682314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010979135599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924396420816e-1 5.092676326498e-1 4.598620437240e-1 7.512509441524e-1 4.455314474409e-1 4.950059251267e-1 1.966658375377e-1 4.973679860778e-1 4.801566813340e-2 3.044397843468e-2 7.471296285432e-3 3.149504977908e-2 4.616168417512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994492472593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979607232159e-1 5.794029687093e-1 3.996936850710e-1 5.907821812776e-1 4.003444290156e-1 4.735786570088e-1 2.997716156017e-1 5.645714534544e-1 5.429239508056e-2 5.102360519782e-2 6.498931283275e-2 6.602517231723e-2 5.205627381062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996571241479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074334689832e-1 5.758325196160e-1 4.027025591899e-1 5.982091058703e-1 4.062765324850e-1 4.691203596158e-1 2.967233121089e-1 5.553398420511e-1 5.496596102206e-2 5.206395679718e-2 6.282375170735e-2 6.419322497806e-2 5.088664705409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008456845492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930708302811e-1 5.091506721782e-1 4.588289437442e-1 7.521367644011e-1 4.441461112069e-1 4.964857529690e-1 1.951163268810e-1 4.954549785092e-1 4.851529455698e-2 3.200777991001e-2 6.537454542185e-3 3.115307658658e-2 4.585285972522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014279552026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890343510855e-1 5.129290344677e-1 4.661236151916e-1 7.541241693815e-1 4.433265728779e-1 4.804274325592e-1 1.848908286451e-1 5.211397343219e-1 4.611097781636e-2 2.623806397455e-2 5.242162975484e-3 3.572176217523e-2 4.897084655455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999004285097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766120690000e-1 5.198063818486e-1 4.327746651446e-1 7.572895508273e-1 4.494708779868e-1 5.106324073492e-1 1.789879994039e-1 5.059372088418e-1 4.711872615810e-2 3.417403408991e-2 2.690973858379e-3 3.502778650053e-2 4.848160408811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995148447447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759188823892e-1 5.203844650110e-1 4.453548745215e-1 7.527933945416e-1 4.449896165834e-1 5.004151246301e-1 1.807613240306e-1 5.072986785729e-1 4.672411066615e-2 3.382839927027e-2 3.338809409591e-3 3.487561588587e-2 4.846515193497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016810182571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957157777839e-1 5.079244933828e-1 4.652779175554e-1 7.620459590545e-1 4.454829433415e-1 4.803023679067e-1 1.815638673140e-1 5.168108347857e-1 4.605047684667e-2 2.667058617986e-2 4.923950357810e-3 3.522740827425e-2 4.881359978827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994929933931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768102179337e-1 5.201738221701e-1 4.468626724004e-1 7.527239722682e-1 4.446315950136e-1 5.073510263263e-1 1.775061435555e-1 5.039563349071e-1 4.831715084183e-2 3.407427410131e-2 2.442271295049e-3 3.323878001426e-2 4.684167310318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993593824592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767013838011e-1 5.193201589628e-1 4.463335946561e-1 7.516385095474e-1 4.388581592065e-1 5.034107167024e-1 1.799071363129e-1 5.124654352548e-1 4.758409152053e-2 3.334331330789e-2 2.862087649136e-3 3.373503781297e-2 4.743419985793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997079634706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786872415671e-1 5.174385654430e-1 4.480053929159e-1 7.620696731024e-1 4.424188018503e-1 5.017790670688e-1 1.747591587261e-1 5.075177693256e-1 4.698979967977e-2 3.310197661511e-2 2.137079439413e-3 3.475051762328e-2 4.742459134945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997909439275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805704922956e-1 5.174056683858e-1 4.446425970613e-1 7.617605644176e-1 4.441162797941e-1 5.068776939665e-1 1.714278803971e-1 5.075355432445e-1 4.689744290059e-2 3.282603000258e-2 1.636875077111e-3 3.436855710985e-2 4.784381462213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020458422995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989456172176e-1 5.058633272724e-1 4.669818138897e-1 7.623244597006e-1 4.556335166283e-1 5.014802362784e-1 1.807539539322e-1 4.843462533277e-1 4.971723874041e-2 3.468684178887e-2 5.420612240654e-3 2.864369423611e-2 4.566085774241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993656006144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765340311646e-1 5.187093816701e-1 4.358014984128e-1 7.527823747929e-1 4.543386659637e-1 5.122475432855e-1 1.810938869834e-1 4.973885130875e-1 4.719585909978e-2 3.581132419299e-2 3.062510395132e-3 3.144951403276e-2 4.724090306243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017263313411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993717314880e-1 5.056365909729e-1 4.545421240124e-1 7.488621577991e-1 4.810077179101e-1 5.065600996170e-1 1.925388588201e-1 4.675082187915e-1 4.751253043369e-2 3.286885883997e-2 7.384557818106e-3 2.769551156514e-2 4.577435534252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997074438915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021102899638e-1 5.791431804740e-1 3.915405002995e-1 6.092070245946e-1 3.949113969633e-1 5.073749611159e-1 2.916743858114e-1 5.399687255625e-1 6.020322389622e-2 6.436810517411e-2 5.252781664736e-2 5.403561296539e-2 5.000921544659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015974735770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941696278024e-1 5.105479123611e-1 4.649200265361e-1 7.489360417315e-1 4.662222533308e-1 4.995068496771e-1 1.889480004408e-1 4.805035563354e-1 4.792381911732e-2 3.369616292728e-2 7.144346381048e-3 2.702759233360e-2 4.642854679526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982239683965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918359330052e-1 5.860134561718e-1 4.123179049508e-1 5.675476264174e-1 3.953072258397e-1 5.048733117371e-1 2.943683871003e-1 5.502492530952e-1 5.328903146949e-2 5.114028806857e-2 6.545787327137e-2 6.320911704911e-2 4.663027578916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995038392411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030189029045e-1 5.793227474842e-1 4.052496485199e-1 5.954508728584e-1 3.958721813470e-1 5.080519317609e-1 2.910397627319e-1 5.383938760917e-1 5.706208612947e-2 5.934146214787e-2 5.803281154388e-2 5.609043833123e-2 4.811167056045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017398854770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013661761076e-1 5.039721750954e-1 4.600966827054e-1 7.501795121884e-1 4.866066947114e-1 5.001944942828e-1 1.934654063526e-1 4.612944010464e-1 4.706689112073e-2 3.224563674769e-2 8.470019078334e-3 2.727954142238e-2 4.516122391078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994471705068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833696443304e-1 5.164582419930e-1 4.507100767642e-1 7.587687483567e-1 4.457446666463e-1 5.006701287085e-1 1.734416220430e-1 5.047574286495e-1 4.722068675732e-2 3.150553043874e-2 2.622004801264e-3 3.216429142929e-2 4.703863414937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992851295771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792494454724e-1 5.179271877805e-1 4.378831117776e-1 7.522951706238e-1 4.511615766607e-1 5.070801387609e-1 1.809479298700e-1 5.027391760112e-1 4.609079206565e-2 3.302514115468e-2 3.237312619503e-3 3.271292701262e-2 4.850138596190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994649241249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808993067694e-1 5.180670788734e-1 4.416720841877e-1 7.515042838829e-1 4.544656200506e-1 5.039713744723e-1 1.784667386643e-1 5.017472873632e-1 4.576014195280e-2 3.334200865475e-2 3.409993276878e-3 3.265751499006e-2 4.868580811048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994745124693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789049813681e-1 5.181438003868e-1 4.489802323269e-1 7.555906354648e-1 4.433462890842e-1 5.063819159147e-1 1.767994519129e-1 5.022096536759e-1 4.815495125014e-2 3.372490579787e-2 2.641605560537e-3 3.325964029287e-2 4.660706165759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994818295358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838375848058e-1 5.160492969561e-1 4.505166916312e-1 7.626304156400e-1 4.473869544730e-1 4.967664464232e-1 1.713305229296e-1 5.051881860168e-1 4.652165736678e-2 3.217989400924e-2 2.196879443818e-3 3.249860238618e-2 4.771516327602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995288188564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816434612286e-1 5.170762731233e-1 4.452638494124e-1 7.605992245681e-1 4.489511216713e-1 5.063399895227e-1 1.719085564283e-1 5.026353885991e-1 4.748282861883e-2 3.235773402743e-2 1.726248259034e-3 3.213302218507e-2 4.717049092029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994787026004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807716402637e-1 5.167956799959e-1 4.487887172352e-1 7.568255953240e-1 4.467833538233e-1 5.027324339723e-1 1.774770269948e-1 5.013683990298e-1 4.767358682105e-2 3.276284868691e-2 2.607711112133e-3 3.362908013906e-2 4.657095260612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018853122070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996794565496e-1 5.067231983084e-1 4.785079184477e-1 7.560879623147e-1 4.502818238055e-1 4.665456460265e-1 1.848302118184e-1 5.141666935370e-1 4.536744096929e-2 2.532410310378e-2 5.764938661144e-3 3.658674486536e-2 4.898698366227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997186710321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777875907935e-1 5.188332075981e-1 4.438233333484e-1 7.553692040175e-1 4.483293125316e-1 5.067695933318e-1 1.785513296069e-1 5.030111663421e-1 4.817670895669e-2 3.360383382209e-2 2.620469755615e-3 3.366751315900e-2 4.664344705751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995079809841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815212306782e-1 5.168643135778e-1 4.505152720973e-1 7.581634033125e-1 4.436399403928e-1 5.013915897030e-1 1.759735825078e-1 5.032860705900e-1 4.785673811473e-2 3.350304787348e-2 2.666180362848e-3 3.310785678389e-2 4.659058384675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019216608125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999984701163e-1 5.063863365616e-1 4.527951758216e-1 7.562087923153e-1 4.828411308787e-1 4.998097251876e-1 1.861926555038e-1 4.735952900944e-1 4.707172375014e-2 3.323707753227e-2 6.325317866668e-3 2.795937813831e-2 4.679553435847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993678953344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986295781396e-1 5.831177973793e-1 3.917964515382e-1 5.890045265633e-1 4.109504888276e-1 5.364443772701e-1 2.915878798059e-1 5.091787917585e-1 4.923547319990e-2 6.293851478514e-2 5.943045561252e-2 5.613113880097e-2 5.523347966269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997120891219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752349686785e-1 5.201362773389e-1 4.498017873706e-1 7.574596317775e-1 4.440089415981e-1 4.985171560665e-1 1.800792758086e-1 5.054673987671e-1 4.754710490849e-2 3.398647142974e-2 2.422286944960e-3 3.523979366628e-2 4.721979686375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007776584002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879130112768e-1 5.141837081994e-1 4.725496752779e-1 7.519944483433e-1 4.409985215509e-1 4.692784354308e-1 1.857489493596e-1 5.231691640945e-1 4.581604762854e-2 2.527275400461e-2 6.202227501867e-3 3.561425930322e-2 4.903538203040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974014514205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934322926192e-1 5.872464851509e-1 3.995651947362e-1 5.762543561450e-1 3.849117647986e-1 5.434380998883e-1 2.848235140403e-1 5.263439136320e-1 5.030601472288e-2 5.594815215883e-2 6.296616099556e-2 5.761110466288e-2 5.116746065462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036286264765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.174299581277e-1 4.966082088902e-1 4.738665984840e-1 7.681998779761e-1 4.711517665993e-1 4.698613319536e-1 1.838612811800e-1 4.952437418850e-1 4.612602504683e-2 2.677196416254e-2 9.435205110127e-3 2.939494797701e-2 4.833535737245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022028848373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945077275935e-1 5.095779857258e-1 4.494193853121e-1 7.697904044597e-1 4.721473069292e-1 4.986571418302e-1 1.753808407180e-1 4.868770548194e-1 4.718741828221e-2 3.645824435679e-2 5.150324885655e-3 2.892161814270e-2 4.795339531738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006521695244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822514049525e-1 5.143269625305e-1 4.443822340349e-1 7.739977978675e-1 4.530723620925e-1 4.996439149907e-1 1.726321509272e-1 5.001970240414e-1 4.660949254928e-2 3.425917315205e-2 1.657821063984e-3 3.571084738796e-2 4.778050965337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000022436761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799849891667e-1 5.163513263046e-1 4.485700345929e-1 7.523263166242e-1 4.548540934601e-1 4.973393334583e-1 1.838521143573e-1 4.989245474965e-1 4.658606294754e-2 3.501578193347e-2 3.377688251589e-3 3.548163053379e-2 4.735851763404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992640548912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780235108615e-1 5.195989006279e-1 4.464679383400e-1 7.511436467846e-1 4.432208739155e-1 5.083718992671e-1 1.791390446793e-1 5.008076360202e-1 4.921472405483e-2 3.380646538229e-2 2.494153674000e-3 3.419175502967e-2 4.616000027539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985418032714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895335118447e-1 5.863448082108e-1 3.848626248931e-1 5.940482364885e-1 3.897428267240e-1 5.472573985179e-1 2.886573419211e-1 5.220301460736e-1 5.073815106817e-2 6.144996732903e-2 5.847289680933e-2 5.708240926881e-2 5.519771356488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981054676020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961348016393e-1 5.849503792489e-1 3.940759922068e-1 5.765636473936e-1 3.958706923297e-1 5.438410116983e-1 2.902370294844e-1 5.198285614288e-1 4.997396868608e-2 5.866024148971e-2 6.480478336446e-2 5.466645605032e-2 5.144711099984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014586164271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935961853102e-1 5.106022194336e-1 4.747409627419e-1 7.615946927516e-1 4.464692946156e-1 4.671999728785e-1 1.815943808800e-1 5.178410820087e-1 4.611745424900e-2 2.522689095724e-2 5.671877671759e-3 3.522625080978e-2 4.870489996302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996170589790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796672417256e-1 5.175893730714e-1 4.480863564996e-1 7.547791827921e-1 4.479336220667e-1 5.034056888999e-1 1.782898900175e-1 5.026119167529e-1 4.778025663877e-2 3.306157088323e-2 2.577844228403e-3 3.380399147955e-2 4.658365473461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997482931768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791503271953e-1 5.182895091029e-1 4.409141033330e-1 7.575621155470e-1 4.444579360594e-1 5.086968042889e-1 1.760901713924e-1 5.085652089996e-1 4.723002868759e-2 3.307361878143e-2 1.980646379096e-3 3.334461010485e-2 4.812785189664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010794382804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918802228741e-1 5.107468576577e-1 4.422019130585e-1 7.539164524269e-1 4.701291468063e-1 5.122537740102e-1 1.841382269632e-1 4.842667322327e-1 4.790313222712e-2 3.326115217968e-2 5.261444821120e-3 2.792488104308e-2 4.691044650316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995333713044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792704090604e-1 5.182377673072e-1 4.498660717040e-1 7.543708846403e-1 4.408738943658e-1 5.070760214283e-1 1.771958528990e-1 5.040592372921e-1 4.842915714511e-2 3.357412399391e-2 2.764907751595e-3 3.320451266942e-2 4.641087278747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993964784007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830798654750e-1 5.169156275650e-1 4.423651702122e-1 7.508267978797e-1 4.551853835771e-1 5.017288162086e-1 1.795733559676e-1 5.010867140833e-1 4.548183910319e-2 3.291349174617e-2 3.749292349898e-3 3.250846730915e-2 4.854996252973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978355930398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942671474271e-1 5.854852334342e-1 4.313226782441e-1 5.513570764380e-1 3.893634970944e-1 4.939215252492e-1 2.980344752324e-1 5.568002811853e-1 5.034659519943e-2 4.435697693715e-2 7.203191242795e-2 6.449181052899e-2 4.657672100020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017767723751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943884224748e-1 5.106610066191e-1 4.656797025954e-1 7.542882740447e-1 4.678023100218e-1 4.968182966405e-1 1.858843510670e-1 4.808036454520e-1 4.744297424860e-2 3.207525009466e-2 7.256864330716e-3 2.799268173314e-2 4.667394442908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998380156293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770758427092e-1 5.194552206403e-1 4.458306157761e-1 7.599004784301e-1 4.446885830613e-1 5.052256375387e-1 1.748651850152e-1 5.071397085481e-1 4.764707160290e-2 3.447993813158e-2 1.852622626334e-3 3.263059957178e-2 4.758865264177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001943089856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809465169728e-1 5.157574237895e-1 4.511803780954e-1 7.625845169566e-1 4.434393117481e-1 5.021824446684e-1 1.781924702236e-1 5.030719522475e-1 4.790750415778e-2 3.472831294212e-2 2.704856531260e-3 3.297978878453e-2 4.626761273790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995521124839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789774758143e-1 5.176299124107e-1 4.412992527565e-1 7.535679789551e-1 4.530248271833e-1 5.077162235034e-1 1.802503542989e-1 4.974790997440e-1 4.744924163960e-2 3.549026895050e-2 3.218564076873e-3 3.251408398174e-2 4.690384152417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019397924209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965340536295e-1 5.069140191853e-1 4.649270294464e-1 7.679652557237e-1 4.498950069411e-1 5.023341952048e-1 1.789341922319e-1 4.886338700108e-1 4.948439703801e-2 3.338961804392e-2 5.690021094671e-3 2.902736179065e-2 4.566890386791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002313811365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826344109819e-1 5.161991350193e-1 4.521966105370e-1 7.624748591845e-1 4.402221121437e-1 5.073504227957e-1 1.725242524526e-1 5.026281343032e-1 4.954097401712e-2 3.671612855733e-2 1.717468893392e-3 3.272262714807e-2 4.538667533122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298806483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765600875489e-1 5.191449177520e-1 4.466925758667e-1 7.580276422751e-1 4.469008672960e-1 5.017536096573e-1 1.757885973639e-1 5.071664705019e-1 4.690915826811e-2 3.546570021865e-2 2.289373367495e-3 3.285845451435e-2 4.774135185278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015147646568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913228855133e-1 5.112227977646e-1 4.461410148043e-1 7.566487183005e-1 4.770105987065e-1 5.088375235286e-1 1.832715995254e-1 4.788505311674e-1 4.780561485792e-2 3.384571039772e-2 5.813302177858e-3 2.728005420294e-2 4.709729562133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998849031852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807861151740e-1 5.172770195708e-1 4.435556008472e-1 7.619703030290e-1 4.487999617189e-1 5.039865720151e-1 1.743977490062e-1 5.043253856658e-1 4.676009662610e-2 3.357474034372e-2 1.930051503475e-3 3.339338710795e-2 4.809204924393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998251323645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820293841540e-1 5.160139282171e-1 4.436115630548e-1 7.631174419068e-1 4.506768750501e-1 5.037240605876e-1 1.726949558550e-1 5.037305297446e-1 4.681688294702e-2 3.319093159494e-2 2.054484382702e-3 3.308727207506e-2 4.750301407551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998129305267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807749423293e-1 5.169034355381e-1 4.459531774431e-1 7.563416907826e-1 4.418083492026e-1 5.047546418024e-1 1.787072295719e-1 5.090831223474e-1 4.764362196382e-2 3.200159465478e-2 2.574249082716e-3 3.440086076254e-2 4.718238978597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987788021377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928138264116e-1 5.858323068757e-1 3.978445855534e-1 5.948128005412e-1 3.828925294634e-1 5.394459174052e-1 2.882362042673e-1 5.231168909221e-1 5.143298659147e-2 5.884585233945e-2 5.766015190360e-2 6.061012708456e-2 5.424384201852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974376886338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937025335261e-1 5.870001380435e-1 3.793120934163e-1 5.788449878007e-1 4.018431697976e-1 5.518687951180e-1 2.835278377570e-1 5.220300254017e-1 4.830110991937e-2 6.076870699374e-2 6.407117187086e-2 5.052753530326e-2 5.257878139001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015279334672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916234665642e-1 5.103093417639e-1 4.627449082675e-1 7.681683494599e-1 4.492456807789e-1 4.795851930115e-1 1.762648255851e-1 5.163589637288e-1 4.644186108228e-2 2.649970888363e-2 4.196636048107e-3 3.440942604404e-2 4.943097345433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996295942161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761213235087e-1 5.193320419584e-1 4.512653110832e-1 7.521938240552e-1 4.440167045836e-1 4.991696468436e-1 1.805551781156e-1 5.071074850917e-1 4.739827105917e-2 3.485439176198e-2 2.807781661414e-3 3.451107505741e-2 4.696290738126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022378479808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010137083082e-1 5.055276810831e-1 4.621518911236e-1 7.665565729987e-1 4.569636566749e-1 4.796415653666e-1 1.759613438933e-1 5.108946241351e-1 4.627632643367e-2 2.688693377155e-2 3.759291557976e-3 3.679323206389e-2 4.995165239695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015851396578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975396904027e-1 5.080366311200e-1 4.425884077291e-1 7.661093290287e-1 4.686633271632e-1 5.105634632194e-1 1.755511290292e-1 4.846972783884e-1 4.880630016038e-2 3.343169526372e-2 3.569092841809e-3 2.936042833025e-2 4.693462390104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997802380522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791052628939e-1 5.175349746040e-1 4.497070037613e-1 7.615996036718e-1 4.392276933617e-1 5.050910713006e-1 1.762235408445e-1 5.052999160367e-1 4.844735350407e-2 3.428788316585e-2 2.163415267332e-3 3.291131578933e-2 4.620334632094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998035499402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792262345789e-1 5.177970849295e-1 4.407792801769e-1 7.628716758689e-1 4.485961111309e-1 5.049155184095e-1 1.723803957841e-1 5.075903645774e-1 4.677743846337e-2 3.458460750759e-2 1.720502157390e-3 3.265413243600e-2 4.814215338158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986924694241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872246972693e-1 5.855845133221e-1 4.055796052487e-1 5.920637135711e-1 3.840464047139e-1 5.314755706369e-1 2.975972363969e-1 5.183644222920e-1 5.205591707115e-2 5.931286962490e-2 5.800449954222e-2 6.105528674037e-2 5.455995781123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014108859028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974578510211e-1 5.073291843063e-1 4.513755087212e-1 7.555469826273e-1 4.674360108117e-1 5.023058499684e-1 1.835852916082e-1 4.865555180736e-1 4.737054136237e-2 3.284290774617e-2 5.126148434268e-3 2.960481860617e-2 4.757224574162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992490358985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776673414205e-1 5.192915117918e-1 4.415357933299e-1 7.536901494452e-1 4.454071207312e-1 5.085487241619e-1 1.783620961568e-1 5.048352176033e-1 4.801725369901e-2 3.320876630141e-2 2.645952109620e-3 3.259218494943e-2 4.668824728454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992917488634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766423020982e-1 5.187800865920e-1 4.502086002878e-1 7.535123583100e-1 4.364543495200e-1 5.016766493300e-1 1.803551265116e-1 5.119676822928e-1 4.786608318528e-2 3.238106388148e-2 2.752270478333e-3 3.348836622025e-2 4.683254992640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017109186570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960946883234e-1 5.082828080694e-1 4.462991596891e-1 7.511737382153e-1 4.818899935596e-1 5.073590804996e-1 1.902268405652e-1 4.743525500781e-1 4.713218515043e-2 3.382242887057e-2 7.346817542272e-3 2.628917535329e-2 4.683972065392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977044678656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895054554431e-1 5.866727305943e-1 3.819881531835e-1 5.653333417327e-1 4.133820410751e-1 5.487457914955e-1 2.989936221717e-1 5.131593920305e-1 4.802888087469e-2 6.165542982093e-2 6.794016856314e-2 5.031299768168e-2 5.132667398909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015328769655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931458082607e-1 5.102532099490e-1 4.632100044115e-1 7.607679092721e-1 4.454739398280e-1 4.820295140561e-1 1.789052382945e-1 5.193796643109e-1 4.666745166602e-2 2.630928826915e-2 4.734835083774e-3 3.557272717851e-2 4.887917907430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997479535761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793283622482e-1 5.183840286495e-1 4.436255473673e-1 7.560409974719e-1 4.428326296900e-1 5.065724220243e-1 1.794387756398e-1 5.049321180857e-1 4.812778581172e-2 3.332959779725e-2 2.812215117819e-3 3.496942297350e-2 4.708563288400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994728793157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782287770089e-1 5.187769440281e-1 4.453522167568e-1 7.600435529423e-1 4.477047881604e-1 5.064959482308e-1 1.728966004543e-1 5.038219454259e-1 4.750801497657e-2 3.229689080033e-2 1.880299268288e-3 3.257681120156e-2 4.714600390294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999320711456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817282072989e-1 5.166631011624e-1 4.499895959019e-1 7.577246529863e-1 4.475272213061e-1 4.991927803130e-1 1.788177027935e-1 5.041867282975e-1 4.667246998947e-2 3.250983665057e-2 2.992519425863e-3 3.354513765604e-2 4.777075767408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999187363063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823519564707e-1 5.157576277895e-1 4.543616160735e-1 7.547445169113e-1 4.439865320994e-1 4.952028297171e-1 1.804308127806e-1 5.070039293613e-1 4.721363873933e-2 3.232982670254e-2 3.723655132040e-3 3.505459051417e-2 4.702583077120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018016203906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979937762983e-1 5.066184528923e-1 4.861833114978e-1 7.490290446541e-1 4.492064042138e-1 4.584313036713e-1 1.920969860060e-1 5.170279383210e-1 4.507347737407e-2 2.461578763053e-2 7.543171581790e-3 3.616333842822e-2 4.803321133672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993212849034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806069432850e-1 5.178873202617e-1 4.406345075286e-1 7.504317401210e-1 4.491660104845e-1 5.038959840311e-1 1.793040526978e-1 5.063916883638e-1 4.606532498789e-2 3.272787686592e-2 2.962170565948e-3 3.419592870063e-2 4.894330114001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995235302538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810666751207e-1 5.174500640295e-1 4.486081777391e-1 7.604893328582e-1 4.440689608666e-1 5.040296541696e-1 1.719685939671e-1 5.058548988797e-1 4.774272453678e-2 3.216125697221e-2 2.091876032711e-3 3.282709084068e-2 4.687599652516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998004465516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828546489587e-1 5.154933121683e-1 4.534814881227e-1 7.583423401174e-1 4.475606128622e-1 4.983296592892e-1 1.775215215505e-1 5.011105079215e-1 4.761222517460e-2 3.185925766032e-2 3.226179641508e-3 3.431780932839e-2 4.629490272022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997560860941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828592935643e-1 5.161183002204e-1 4.468265890059e-1 7.585396134566e-1 4.464408745766e-1 5.018850688884e-1 1.765604244911e-1 5.062227861028e-1 4.700336508848e-2 3.150683630723e-2 3.152145213055e-3 3.314519671841e-2 4.730036730765e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994825425925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209413340580e0 4.036288142906e-1 1.170925115781e0 1.138796549879e0 1.873029884779e0 1.436645072905e-1 7.662799950647e-2 -6.915695787670e-2 5.236492346154e-3 1.680884402346e-2 1.262500769480e-2 9.625737390725e-3 3.600090240709e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994514414685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217517048289e0 3.988499067764e-1 1.694841808419e0 1.130399352726e0 1.357782798270e0 -1.496929363134e-2 7.423305158538e-2 8.847435531240e-2 4.014935904474e-3 1.121448633125e-2 1.260497003378e-2 1.471090456697e-2 4.840090102480e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979906504134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194956635011e0 4.119714813146e-1 1.695669183263e0 1.129166234810e0 1.336543200904e0 -1.070047496242e-2 7.638431428778e-2 9.802128302282e-2 3.917067653834e-3 1.141086211117e-2 1.293342318476e-2 1.503728638510e-2 4.596007148755e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994810002401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210901660343e0 4.030328076689e-1 1.168886344437e0 1.140786270362e0 1.873783103524e0 1.423750128533e-1 7.637807740068e-2 -6.899114408051e-2 5.082799085466e-3 1.716702111287e-2 1.230636921184e-2 9.717805699696e-3 3.383874782037e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994822775397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223948060533e0 3.958652327098e-1 1.692602179378e0 1.139619749054e0 1.347311455214e0 -1.420059390781e-2 7.438070686503e-2 8.825232965095e-2 3.988358748487e-3 1.110144913201e-2 1.254116639710e-2 1.468413801693e-2 4.728543605384e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987922991825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207187767102e0 4.043771537213e-1 1.692849999234e0 1.127460369763e0 1.348166792164e0 -1.133101117493e-2 7.641601135070e-2 9.485898916140e-2 4.185683298638e-3 1.123011010496e-2 1.290794884572e-2 1.479316246727e-2 4.820015787950e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995978261495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229221327115e0 3.934292483175e-1 1.171981468981e0 1.141264927176e0 1.867987224275e0 1.389464704094e-1 7.399040170532e-2 -6.769963408347e-2 5.031271152612e-3 1.637179219945e-2 1.260698157932e-2 9.105631156183e-3 3.741151511866e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992644165055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217115766141e0 4.014246274107e-1 1.660157566153e0 1.124920581105e0 1.392438650701e0 -5.208722851244e-3 7.638765066452e-2 7.750657970324e-2 3.731619593851e-3 1.148730049581e-2 1.241522451862e-2 1.548748583049e-2 4.779835589712e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947524904634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153284685851e0 4.345891402189e-1 1.115129516828e0 1.114344976678e0 1.837889378012e0 1.943620870065e-1 8.885820819388e-2 -4.308893524832e-2 5.443032664319e-3 1.752160350626e-2 1.531183410525e-2 9.600417783581e-3 4.278959034363e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987366120203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209084639978e0 4.053711159389e-1 1.670439968162e0 1.122602852950e0 1.373213510071e0 -6.259408589288e-3 7.938787084334e-2 8.524201288073e-2 3.907907083206e-3 1.146808894580e-2 1.244351116885e-2 1.559366257332e-2 4.870388196461e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981574073192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205392752459e0 4.072885554372e-1 1.679637899702e0 1.118457198584e0 1.369333429479e0 -7.772146372919e-3 7.691721364794e-2 8.499320816033e-2 3.736356411635e-3 1.143157642167e-2 1.252665839188e-2 1.517053442970e-2 4.460836440802e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980713457361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198277770434e0 4.102243214934e-1 1.708707050100e0 1.115586510591e0 1.330867943449e0 -1.250797132121e-2 7.830026759857e-2 1.027525686629e-1 4.124083608063e-3 1.124576904796e-2 1.316869107261e-2 1.508901909962e-2 4.877433524909e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970909975473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188824610256e0 4.165174586559e-1 1.677671429279e0 1.115909287184e0 1.346167601451e0 -4.317055751252e-3 7.963551273607e-2 1.019827168096e-1 4.033062617439e-3 1.156590853505e-2 1.306813673109e-2 1.519184916863e-2 4.659457799747e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967187689317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178948553819e0 4.211991521359e-1 1.679903009279e0 1.112452471106e0 1.338038740168e0 -1.532165976786e-3 8.093893539076e-2 1.080621277732e-1 4.112435264301e-3 1.147052703420e-2 1.367087718041e-2 1.511756102537e-2 4.805465116647e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.006025074078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240914574404e0 3.867344623196e-1 1.695111526217e0 1.151026706476e0 1.358406984272e0 -1.897203315778e-2 6.906425886085e-2 7.765355233276e-2 3.926335581684e-3 1.091095252822e-2 1.206735323805e-2 1.436092196839e-2 4.819479036817e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982007760347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206317647135e0 4.055379351433e-1 1.161078599409e0 1.126922631269e0 1.855376137781e0 1.562902604916e-1 7.909289157765e-2 -5.729966333533e-2 5.265226543874e-3 1.674568103769e-2 1.343773961691e-2 9.187333971314e-3 4.055339705978e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984519215226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208071659529e0 4.046032478386e-1 1.168772855039e0 1.131377801518e0 1.855437108227e0 1.536675593086e-1 7.584663490859e-2 -6.149778104945e-2 5.231786051750e-3 1.649969818895e-2 1.329189666604e-2 9.248600231925e-3 3.968148767980e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963979581817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173570715663e0 4.237533263599e-1 1.669034559185e0 1.123262024130e0 1.330276374030e0 2.790255540210e-3 8.171138686302e-2 1.100160126178e-1 4.256769693968e-3 1.163606834918e-2 1.365004855600e-2 1.516196502319e-2 4.860075804781e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.470160819155e-2" y3="-1.664484769569e-2" z3="3.458944878490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186444447849e0" y3="6.915625199899e-1" z3="-7.595700717343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152707129252e0" y3="2.137522480109e0" z3="-3.322088880792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.464282848371e-2" y3="2.888772475539e0" z3="6.035400855843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519408238862e0" y3="-5.548962435675e-3" z3="7.397210591484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273919252450e0" y3="6.817230688216e-1" z3="-2.171890025675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280525656410e0" y3="2.191113493042e0" z3="-1.358849031405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517786811446e0" y3="2.866622592612e0" z3="1.891021206629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954877116997e0" y3="1.843716719570e-2" z3="3.670049527475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712209397941e0" y3="7.208912897757e-1" z3="5.108314022341e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690519457312e0" y3="2.142715750190e0" z3="3.053783229757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907097081652e0" y3="2.892361358381e0" z3="-1.857264485739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379715207161e0" y3="-1.080476629764e-2" z3="-4.742883141898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183594875827e0" y3="6.921854928533e-1" z3="-1.252309557243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209649760677e0" y3="2.145623197925e0" z3="-3.539963515732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403963196198e0" y3="2.878169327811e0" z3="2.654428787971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881545287530e0" y3="-1.607689393086e-2" z3="1.112864287375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650711818429e0" y3="6.861309938331e-1" z3="-2.252478959313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663315841991e0" y3="2.192689203777e0" z3="-1.001346392172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866361940982e0" y3="2.855758136422e0" z3="3.663549343279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230183358346e1" y3="-1.062095558335e-2" z3="2.009304857234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106706351121e1" y3="7.012779528466e-1" z3="2.161208553437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621359119e1" y3="2.140437328322e0" z3="3.550757938789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227811601207e1" y3="2.862898813271e0" z3="4.008980524952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471809518694e1" y3="1.393570257950e-2" z3="-4.577773433535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351492852245e1" y3="6.931728055513e-1" z3="9.104869688757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347359051243e1" y3="2.151880117359e0" z3="-5.168370588581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474635306906e1" y3="2.901851607036e0" z3="-1.080405967829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724620160262e1" y3="-2.548941098181e-2" z3="-3.207269394590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594100360343e1" y3="7.393945556236e-1" z3="-3.866818471359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599708811278e1" y3="2.166273302777e0" z3="-1.242054727501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719569019051e1" y3="2.833684909075e0" z3="-5.652585105610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969755983839e1" y3="2.149795652351e-2" z3="2.804583532950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847141590467e1" y3="7.376310372846e-1" z3="-1.154184196566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842930701891e1" y3="2.114485050464e0" z3="-1.360677883442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966090504201e1" y3="2.876266007631e0" z3="-2.832585755282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.432660894756e-2" y3="4.242407544709e0" z3="3.196329228359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234921167414e0" y3="4.954584358200e0" z3="3.411762536451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231291541249e0" y3="6.381437831998e0" z3="4.967627144261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.269474202520e-3" y3="7.090554399879e0" z3="5.239288909577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498158621469e0" y3="4.272547271462e0" z3="3.834541816892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255921339102e0" y3="4.975354050493e0" z3="4.485846104659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243055466432e0" y3="6.373804150884e0" z3="4.990078257618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474703090848e0" y3="7.110354946193e0" z3="3.815255825774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936907566664e0" y3="4.289161279371e0" z3="2.162222317833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720955062954e0" y3="4.981859532989e0" z3="3.881587339233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728464432022e0" y3="6.403063902305e0" z3="3.255016069681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926331734821e0" y3="7.071728062640e0" z3="7.953828532531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388810938374e0" y3="4.240831010838e0" z3="2.541312551247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152362387299e0" y3="4.964731099375e0" z3="2.491913867206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162396574664e0" y3="6.384925682429e0" z3="1.685421410447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389362751975e0" y3="7.050269016358e0" z3="6.662201077247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845597600238e0" y3="4.257005907793e0" z3="5.413119097824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615127973839e0" y3="4.957129211360e0" z3="4.279089571877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608838605417e0" y3="6.361165125589e0" z3="2.939723483723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848837265301e0" y3="7.050117956119e0" z3="2.525161551513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229744383758e1" y3="4.257295150785e0" z3="5.500970215327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107209521221e1" y3="4.971380572773e0" z3="6.266019290805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105495815606e1" y3="6.389708507716e0" z3="4.841815116981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230212600479e1" y3="7.116292209021e0" z3="3.993452708806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475737278485e1" y3="4.303673990742e0" z3="2.826470565427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354628751380e1" y3="4.983273409674e0" z3="4.851174263757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354067869527e1" y3="6.396440933803e0" z3="4.871881598111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476958017464e1" y3="7.094669362818e0" z3="3.477212229420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722067458660e1" y3="4.267001558030e0" z3="6.921217280327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598671246328e1" y3="4.986152376796e0" z3="2.036061250611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597640764844e1" y3="6.386204973636e0" z3="2.326957672787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718544382637e1" y3="7.123340147460e0" z3="-8.114426836228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967740071673e1" y3="4.270673294138e0" z3="1.315161157978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843628639962e1" y3="4.936860170690e0" z3="1.409697923958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848400741572e1" y3="6.381012582261e0" z3="-2.287069861336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968519359670e1" y3="7.104714602674e0" z3="3.483388440114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.920410867855e-2" y3="8.488929181189e0" z3="3.730216415702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229955056722e0" y3="9.218880769079e0" z3="3.528557581293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230128278099e0" y3="1.065206937303e1" z3="2.432316096645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.325543281062e-2" y3="1.137611746218e1" z3="6.691486966172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451668413355e0" y3="8.475275949089e0" z3="1.957733100524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200104301092e0" y3="9.169312887956e0" z3="1.682265225781e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220280258702e0" y3="1.064435276539e1" z3="-1.890863319887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490016100865e0" y3="1.135968052728e1" z3="2.664806788660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898159465169e0" y3="8.465138024992e0" z3="-3.536104316765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632841481139e0" y3="9.212454855645e0" z3="-2.338939439291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686281720531e0" y3="1.065760759900e1" z3="1.492091604003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914196416463e0" y3="1.133771246797e1" z3="1.671450788857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415505058065e0" y3="8.476773586702e0" z3="-2.459247034158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156544249667e0" y3="9.241882755712e0" z3="-3.801598378123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150905960440e0" y3="1.064857546016e1" z3="4.390614676098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360436361387e0" y3="1.131639832624e1" z3="2.251857057607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837210272532e0" y3="8.453374087736e0" z3="-1.643816949656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620379307693e0" y3="9.221883439813e0" z3="4.551155739653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611210013406e0" y3="1.059263661212e1" z3="1.597066654989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854995868684e0" y3="1.131118377019e1" z3="1.866034407956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232074239094e1" y3="8.451130001917e0" z3="4.089555971038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110859835284e1" y3="9.197156758042e0" z3="-2.885714542182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107933073821e1" y3="1.064394730311e1" z3="-1.025994848252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228099185060e1" y3="1.134616618416e1" z3="7.304548475297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479363640484e1" y3="8.491504733280e0" z3="8.272295872258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355381213805e1" y3="9.126007140501e0" z3="-2.544146412079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353462141042e1" y3="1.069262024195e1" z3="-2.696074792872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477141740821e1" y3="1.137918746443e1" z3="9.945912609638e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721338566949e1" y3="8.555164723199e0" z3="1.594870609264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598446411889e1" y3="9.233243054407e0" z3="6.698150115569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598382784122e1" y3="1.066291601014e1" z3="1.737641189757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722126455947e1" y3="1.133760812909e1" z3="1.110070110904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965974852897e1" y3="8.510061063481e0" z3="3.567247549629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548708416e1" y3="9.227538558246e0" z3="2.740580704898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842509734536e1" y3="1.065328148864e1" z3="2.697298478488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967006489902e1" y3="1.136068484599e1" z3="2.675957136484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.375311760054e-3" y3="1.275524607995e1" z3="-1.295551481315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208498725332e0" y3="1.349603518375e1" z3="1.187081572072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228994761121e0" y3="1.490282357849e1" z3="2.430937923291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.690430730231e-2" y3="1.563251379210e1" z3="-3.495459166112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493067640500e0" y3="1.275425759943e1" z3="8.878771035109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258352434713e0" y3="1.344385011567e1" z3="-2.763092888538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280356784317e0" y3="1.491885636902e1" z3="-3.670248778648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490010837366e0" y3="1.562499224919e1" z3="7.108745545991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911412628889e0" y3="1.275109836483e1" z3="3.340512195131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690989323688e0" y3="1.346501253661e1" z3="2.422532720412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681274578439e0" y3="1.490315236298e1" z3="2.460772092030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122390859e0" y3="1.560338192849e1" z3="3.395601192106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371845233019e0" y3="1.273924857201e1" z3="3.821538367233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147995803898e0" y3="1.345516573807e1" z3="4.063433406992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152643117900e0" y3="1.487450470774e1" z3="3.644756577234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380564597722e0" y3="1.554894278454e1" z3="2.355379035601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844061317234e0" y3="1.272178119709e1" z3="2.687624310722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598795458931e0" y3="1.344219154992e1" z3="3.231738994285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583843488784e0" y3="1.484359254764e1" z3="2.083871980829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804836521869e0" y3="1.556851867152e1" z3="-1.738476828521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229082334630e1" y3="1.273944359127e1" z3="2.839851508908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106195207871e1" y3="1.341580003951e1" z3="2.458948398308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109112335065e1" y3="1.482672810668e1" z3="-1.089503947881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233383776411e1" y3="1.556345242715e1" z3="3.082304229592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472777189240e1" y3="1.277601368821e1" z3="1.905785409820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352451368671e1" y3="1.346799046689e1" z3="2.891246835072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352099831796e1" y3="1.490304835512e1" z3="2.337174544539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476900075775e1" y3="1.563519714091e1" z3="3.033812865644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724807538430e1" y3="1.277837241811e1" z3="-9.156962016018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595920025196e1" y3="1.352589127532e1" z3="-2.237417120594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599318963358e1" y3="1.494411640051e1" z3="3.126407237871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721654314750e1" y3="1.562334095028e1" z3="3.684853540574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967871910124e1" y3="1.278663269713e1" z3="2.351072066276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847491399655e1" y3="1.350473367732e1" z3="2.015144469727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845972317194e1" y3="1.490232214466e1" z3="2.855365023380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968904082063e1" y3="1.561144078127e1" z3="2.265387195031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233654880052e-3" y3="1.709936482581e1" z3="-1.366568303008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231355507445e0" y3="1.776701101197e1" z3="2.673740174385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215612746727e0" y3="1.917785550387e1" z3="3.086480838970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.264533688590e-2" y3="1.987193269961e1" z3="2.199721528579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475437154868e0" y3="1.702636475815e1" z3="2.159099165857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269044877697e0" y3="1.776908987514e1" z3="1.380688172936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265792425539e0" y3="1.915202312169e1" z3="2.364153546079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506271949827e0" y3="1.986582767225e1" z3="2.509879200772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904045666945e0" y3="1.700614047600e1" z3="3.091437110973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705209267614e0" y3="1.773177661331e1" z3="3.457331666811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720560330892e0" y3="1.915943031833e1" z3="2.969398610112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947194068086e0" y3="1.987793836859e1" z3="1.949243493418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399894657698e0" y3="1.697824267969e1" z3="-9.609633606484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123915229954e0" y3="1.773033909972e1" z3="-1.696116766285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163917089450e0" y3="1.917696383675e1" z3="1.608036031048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384338854673e0" y3="1.985444822312e1" z3="9.622200264427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849790292676e0" y3="1.702897586548e1" z3="1.093597718066e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643903982463e0" y3="1.773271794742e1" z3="6.764711916644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630512875360e0" y3="1.913168895623e1" z3="9.535570474958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861564883442e0" y3="1.983214499127e1" z3="1.249687904656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230594661657e1" y3="1.698326444994e1" z3="-2.969259822615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106125894787e1" y3="1.771597202318e1" z3="-5.758352667585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108138855118e1" y3="1.911911417180e1" z3="6.765456992803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231145695244e1" y3="1.984784241215e1" z3="9.472799407073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479234889083e1" y3="1.703239078504e1" z3="2.279382727662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358707652878e1" y3="1.774137518180e1" z3="-1.847355922177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354314841922e1" y3="1.918047201460e1" z3="3.432440746309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475509413803e1" y3="1.987580440915e1" z3="4.056494771807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722579132643e1" y3="1.704127329160e1" z3="4.296322694546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599869963342e1" y3="1.774590166002e1" z3="3.262468574939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600394482297e1" y3="1.916079553690e1" z3="1.358070929257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721615120625e1" y3="1.983898325796e1" z3="8.563271006183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968568941954e1" y3="1.704765948385e1" z3="3.229011399443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845428117532e1" y3="1.775458573303e1" z3="4.143679898276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844734024312e1" y3="1.916530290742e1" z3="2.904889911162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967502347019e1" y3="1.988643654763e1" z3="2.365860608842e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.212433679794e-1" y3="1.652147644398e1" z3="-1.486117262894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677960823102e0" y3="1.731091794309e1" z3="-1.314527766531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305198369495e1" y3="1.734817840752e1" z3="-1.492849242834e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388750529020e0" y3="1.411957624271e1" z3="-1.573157318662e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041861599703e1" y3="1.509329336899e1" z3="-1.399397014354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658788519425e1" y3="1.322359486488e1" z3="-1.309869255284e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.161455829993e0" y3="9.786497834799e0" z3="-1.355589664657e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.893871062034e0" y3="8.888358854579e0" z3="-1.572094501082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352077156156e1" y3="9.903877656749e0" z3="-1.469454713232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113893245943e0" y3="8.760717450276e0" z3="-1.541220949871e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043097754607e1" y3="8.730255978338e0" z3="-1.486858935030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788909771489e1" y3="6.763612023237e0" z3="-1.301915939915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.770941454465e0" y3="2.609451147138e0" z3="-1.554671920582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490268627971e0" y3="2.635562009469e0" z3="-1.501539896639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396029886577e1" y3="2.641089894081e0" z3="-1.339362212313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299238060363e0" y3="1.482350151815e0" z3="-1.422817914290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771761432435e0" y3="1.518270200225e0" z3="-1.401482623968e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659848205509e1" y3="2.635215588403e-1" z3="-1.587177071290e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0147,-.0166,.0346;-1.1864,.6916,-.076;-1.1527,2.1375,-.3322;.0346,2.8888,.0604;2.5194,-.0055,.074;1.2739,.6817,-.2172;1.2805,2.1911,-.1359;2.5178,2.8666,.1891;4.9549,.0184,.0367;3.7122,.7209,.0051;3.6905,2.1427,.0305;4.9071,2.8924,-.1857;7.3797,-.0108,-.0474;6.1836,.6922,-.1252;6.2096,2.1456,-.354;7.404,2.8782,.0265;9.8815,-.0161,.1113;8.6507,.6861,-.2252;8.6633,2.1927,-.1001;9.8664,2.8558,.3664;12.3018,-.0106,.2009;11.0671,.7013,.2161;11.0662,2.1404,.3551;12.2781,2.8629,.4009;14.7181,.0139,-.0458;13.5149,.6932,.091;13.4736,2.1519,-.0517;14.7464,2.9019,-.108;17.2462,-.0255,-.3207;15.941,.7394,-.3867;15.9971,2.1663,-.1242;17.1957,2.8337,-.0565;19.6976,.0215,.028;18.4714,.7376,-.1154;18.4293,2.1145,-.1361;19.6609,2.8763,-.2833;.0143,4.2424,.3196;-1.2349,4.9546,.3412;-1.2313,6.3814,.4968;-.0023,7.0906,.5239;2.4982,4.2725,.3835;1.2559,4.9754,.4486;1.2431,6.3738,.499;2.4747,7.1104,.3815;4.9369,4.2892,.2162;3.721,4.9819,.3882;3.7285,6.4031,.3255;4.9263,7.0717,.0795;7.3888,4.2408,.2541;6.1524,4.9647,.2492;6.1624,6.3849,.1685;7.3894,7.0503,.0666;9.8456,4.257,.5413;8.6151,4.9571,.4279;8.6088,6.3612,.294;9.8488,7.0501,.2525;12.2974,4.2573,.5501;11.0721,4.9714,.6266;11.055,6.3897,.4842;12.3021,7.1163,.3993;14.7574,4.3037,.2826;13.5463,4.9833,.4851;13.5407,6.3964,.4872;14.7696,7.0947,.3477;17.2207,4.267,.0692;15.9867,4.9862,.2036;15.9764,6.3862,.2327;17.1854,7.1233,-.0811;19.6774,4.2707,.1315;18.4363,4.9369,.141;18.484,6.381,-.0229;19.6852,7.1047,.3483;-.0292,8.4889,.373;-1.23,9.2189,.3529;-1.2301,10.6521,.2432;-.0233,11.3761,.0669;2.4517,8.4753,.1958;1.2001,9.1693,.0017;1.2203,10.6444,-.1891;2.49,11.3597,.0266;4.8982,8.4651,-.3536;3.6328,9.2125,-.2339;3.6863,10.6576,.0149;4.9142,11.3377,.1671;7.4155,8.4768,-.2459;6.1565,9.2419,-.3802;6.1509,10.6486,.0439;7.3604,11.3164,.2252;9.8372,8.4534,-.1644;8.6204,9.2219,.0455;8.6112,10.5926,.1597;9.855,11.3112,.1866;12.3207,8.4511,.0409;11.1086,9.1972,-.2886;11.0793,10.6439,-.0103;12.281,11.3462,.073;14.7936,8.4915,.0827;13.5538,9.126,-.2544;13.5346,10.6926,-.2696;14.7714,11.3792,.0099;17.2134,8.5552,.1595;15.9845,9.2332,.067;15.9838,10.6629,.0174;17.2213,11.3376,.111;19.6597,8.5101,.3567;18.4255,9.2275,.2741;18.4251,10.6533,.2697;19.6701,11.3607,.2676;-.0084,12.7552,-.013;-1.2085,13.496,.1187;-1.229,14.9028,.0243;-.0169,15.6325,-.3495;2.4931,12.7543,.0888;1.2584,13.4439,-.2763;1.2804,14.9189,-.367;2.49,15.625,.0711;4.9114,12.7511,.3341;3.691,13.465,.2423;3.6813,14.9032,.2461;4.9141,15.6034,.3396;7.3718,12.7392,.3822;6.148,13.4552,.4063;6.1526,14.8745,.3645;7.3806,15.5489,.2355;9.8441,12.7218,.2688;8.5988,13.4422,.3232;8.5838,14.8436,.2084;9.8048,15.5685,-.1738;12.2908,12.7394,.284;11.062,13.4158,.2459;11.0911,14.8267,-.109;12.3338,15.5635,.0308;14.7278,12.776,.1906;13.5245,13.468,.2891;13.521,14.903,.2337;14.769,15.6352,.3034;17.2481,12.7784,-.0916;15.9592,13.5259,-.0224;15.9932,14.9441,.3126;17.2165,15.6233,.3685;19.6787,12.7866,.2351;18.4749,13.5047,.2015;18.4597,14.9023,.2855;19.689,15.6114,.2265;.0012,17.0994,-.1367;-1.2314,17.767,.2674;-1.2156,19.1779,.3086;.0226,19.8719,.22;2.4754,17.0264,.2159;1.269,17.7691,.1381;1.2658,19.152,.2364;2.5063,19.8658,.251;4.904,17.0061,.3091;3.7052,17.7318,.3457;3.7206,19.1594,.2969;4.9472,19.8779,.1949;7.3999,16.9782,-.0961;6.1239,17.7303,-.017;6.1639,19.177,.1608;7.3843,19.8544,.0962;9.8498,17.029,.0011;8.6439,17.7327,.0676;8.6305,19.1317,.0954;9.8616,19.8321,.125;12.3059,16.9833,-.2969;11.0613,17.716,-.0576;11.0814,19.1191,.0677;12.3115,19.8478,.0947;14.7923,17.0324,.2279;13.5871,17.7414,-.1847;13.5431,19.1805,.0343;14.7551,19.8758,.0406;17.2258,17.0413,.4296;15.9987,17.7459,.3262;16.0039,19.1608,.1358;17.2162,19.839,.0856;19.6857,17.0477,.3229;18.4543,17.7546,.4144;18.4473,19.1653,.2905;19.675,19.8864,.2366;-.1212,16.5215,-1.4861;6.678,17.3109,-1.3145;13.052,17.3482,-1.4928;1.3888,14.1196,-1.5732;10.4186,15.0933,-1.3994;16.5879,13.2236,-1.3099;1.1615,9.7865,-1.3556;6.8939,8.8884,-1.5721;13.5208,9.9039,-1.4695;4.1139,8.7607,-1.5412;10.431,8.7303,-1.4869;17.8891,6.7636,-1.3019;-1.7709,2.6095,-1.5547;5.4903,2.6356,-1.5015;13.9603,2.6411,-1.3394;1.2992,1.4824,-1.4228;8.7718,1.5183,-1.4015;16.5985,.2635,-1.5872;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="135">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.470160819155e-2" y3="-1.664484769569e-2" z3="3.458944878490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186444447849e0" y3="6.915625199899e-1" z3="-7.595700717343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152707129252e0" y3="2.137522480109e0" z3="-3.322088880792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.464282848371e-2" y3="2.888772475539e0" z3="6.035400855843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519408238862e0" y3="-5.548962435675e-3" z3="7.397210591484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273919252450e0" y3="6.817230688216e-1" z3="-2.171890025675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280525656410e0" y3="2.191113493042e0" z3="-1.358849031405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517786811446e0" y3="2.866622592612e0" z3="1.891021206629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.954877116997e0" y3="1.843716719570e-2" z3="3.670049527475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712209397941e0" y3="7.208912897757e-1" z3="5.108314022341e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690519457312e0" y3="2.142715750190e0" z3="3.053783229757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907097081652e0" y3="2.892361358381e0" z3="-1.857264485739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379715207161e0" y3="-1.080476629764e-2" z3="-4.742883141898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183594875827e0" y3="6.921854928533e-1" z3="-1.252309557243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209649760677e0" y3="2.145623197925e0" z3="-3.539963515732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403963196198e0" y3="2.878169327811e0" z3="2.654428787971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881545287530e0" y3="-1.607689393086e-2" z3="1.112864287375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650711818429e0" y3="6.861309938331e-1" z3="-2.252478959313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663315841991e0" y3="2.192689203777e0" z3="-1.001346392172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866361940982e0" y3="2.855758136422e0" z3="3.663549343279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230183358346e1" y3="-1.062095558335e-2" z3="2.009304857234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106706351121e1" y3="7.012779528466e-1" z3="2.161208553437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621359119e1" y3="2.140437328322e0" z3="3.550757938789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227811601207e1" y3="2.862898813271e0" z3="4.008980524952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471809518694e1" y3="1.393570257950e-2" z3="-4.577773433535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351492852245e1" y3="6.931728055513e-1" z3="9.104869688757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347359051243e1" y3="2.151880117359e0" z3="-5.168370588581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474635306906e1" y3="2.901851607036e0" z3="-1.080405967829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724620160262e1" y3="-2.548941098181e-2" z3="-3.207269394590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594100360343e1" y3="7.393945556236e-1" z3="-3.866818471359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599708811278e1" y3="2.166273302777e0" z3="-1.242054727501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719569019051e1" y3="2.833684909075e0" z3="-5.652585105610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969755983839e1" y3="2.149795652351e-2" z3="2.804583532950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847141590467e1" y3="7.376310372846e-1" z3="-1.154184196566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842930701891e1" y3="2.114485050464e0" z3="-1.360677883442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966090504201e1" y3="2.876266007631e0" z3="-2.832585755282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.432660894756e-2" y3="4.242407544709e0" z3="3.196329228359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234921167414e0" y3="4.954584358200e0" z3="3.411762536451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231291541249e0" y3="6.381437831998e0" z3="4.967627144261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.269474202520e-3" y3="7.090554399879e0" z3="5.239288909577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498158621469e0" y3="4.272547271462e0" z3="3.834541816892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255921339102e0" y3="4.975354050493e0" z3="4.485846104659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243055466432e0" y3="6.373804150884e0" z3="4.990078257618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474703090848e0" y3="7.110354946193e0" z3="3.815255825774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936907566664e0" y3="4.289161279371e0" z3="2.162222317833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720955062954e0" y3="4.981859532989e0" z3="3.881587339233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728464432022e0" y3="6.403063902305e0" z3="3.255016069681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926331734821e0" y3="7.071728062640e0" z3="7.953828532531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388810938374e0" y3="4.240831010838e0" z3="2.541312551247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152362387299e0" y3="4.964731099375e0" z3="2.491913867206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162396574664e0" y3="6.384925682429e0" z3="1.685421410447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389362751975e0" y3="7.050269016358e0" z3="6.662201077247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845597600238e0" y3="4.257005907793e0" z3="5.413119097824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615127973839e0" y3="4.957129211360e0" z3="4.279089571877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608838605417e0" y3="6.361165125589e0" z3="2.939723483723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848837265301e0" y3="7.050117956119e0" z3="2.525161551513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229744383758e1" y3="4.257295150785e0" z3="5.500970215327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107209521221e1" y3="4.971380572773e0" z3="6.266019290805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105495815606e1" y3="6.389708507716e0" z3="4.841815116981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230212600479e1" y3="7.116292209021e0" z3="3.993452708806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475737278485e1" y3="4.303673990742e0" z3="2.826470565427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354628751380e1" y3="4.983273409674e0" z3="4.851174263757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354067869527e1" y3="6.396440933803e0" z3="4.871881598111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476958017464e1" y3="7.094669362818e0" z3="3.477212229420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722067458660e1" y3="4.267001558030e0" z3="6.921217280327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598671246328e1" y3="4.986152376796e0" z3="2.036061250611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597640764844e1" y3="6.386204973636e0" z3="2.326957672787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718544382637e1" y3="7.123340147460e0" z3="-8.114426836228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967740071673e1" y3="4.270673294138e0" z3="1.315161157978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843628639962e1" y3="4.936860170690e0" z3="1.409697923958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848400741572e1" y3="6.381012582261e0" z3="-2.287069861336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968519359670e1" y3="7.104714602674e0" z3="3.483388440114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.920410867855e-2" y3="8.488929181189e0" z3="3.730216415702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229955056722e0" y3="9.218880769079e0" z3="3.528557581293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230128278099e0" y3="1.065206937303e1" z3="2.432316096645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.325543281062e-2" y3="1.137611746218e1" z3="6.691486966172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451668413355e0" y3="8.475275949089e0" z3="1.957733100524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200104301092e0" y3="9.169312887956e0" z3="1.682265225781e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220280258702e0" y3="1.064435276539e1" z3="-1.890863319887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490016100865e0" y3="1.135968052728e1" z3="2.664806788660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898159465169e0" y3="8.465138024992e0" z3="-3.536104316765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632841481139e0" y3="9.212454855645e0" z3="-2.338939439291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686281720531e0" y3="1.065760759900e1" z3="1.492091604003e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914196416463e0" y3="1.133771246797e1" z3="1.671450788857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415505058065e0" y3="8.476773586702e0" z3="-2.459247034158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156544249667e0" y3="9.241882755712e0" z3="-3.801598378123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150905960440e0" y3="1.064857546016e1" z3="4.390614676098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360436361387e0" y3="1.131639832624e1" z3="2.251857057607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837210272532e0" y3="8.453374087736e0" z3="-1.643816949656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620379307693e0" y3="9.221883439813e0" z3="4.551155739653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611210013406e0" y3="1.059263661212e1" z3="1.597066654989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854995868684e0" y3="1.131118377019e1" z3="1.866034407956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232074239094e1" y3="8.451130001917e0" z3="4.089555971038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110859835284e1" y3="9.197156758042e0" z3="-2.885714542182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107933073821e1" y3="1.064394730311e1" z3="-1.025994848252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228099185060e1" y3="1.134616618416e1" z3="7.304548475297e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479363640484e1" y3="8.491504733280e0" z3="8.272295872258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355381213805e1" y3="9.126007140501e0" z3="-2.544146412079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353462141042e1" y3="1.069262024195e1" z3="-2.696074792872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477141740821e1" y3="1.137918746443e1" z3="9.945912609638e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721338566949e1" y3="8.555164723199e0" z3="1.594870609264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598446411889e1" y3="9.233243054407e0" z3="6.698150115569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598382784122e1" y3="1.066291601014e1" z3="1.737641189757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722126455947e1" y3="1.133760812909e1" z3="1.110070110904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965974852897e1" y3="8.510061063481e0" z3="3.567247549629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548708416e1" y3="9.227538558246e0" z3="2.740580704898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842509734536e1" y3="1.065328148864e1" z3="2.697298478488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967006489902e1" y3="1.136068484599e1" z3="2.675957136484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.375311760054e-3" y3="1.275524607995e1" z3="-1.295551481315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208498725332e0" y3="1.349603518375e1" z3="1.187081572072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228994761121e0" y3="1.490282357849e1" z3="2.430937923291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.690430730231e-2" y3="1.563251379210e1" z3="-3.495459166112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493067640500e0" y3="1.275425759943e1" z3="8.878771035109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258352434713e0" y3="1.344385011567e1" z3="-2.763092888538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280356784317e0" y3="1.491885636902e1" z3="-3.670248778648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490010837366e0" y3="1.562499224919e1" z3="7.108745545991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911412628889e0" y3="1.275109836483e1" z3="3.340512195131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690989323688e0" y3="1.346501253661e1" z3="2.422532720412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681274578439e0" y3="1.490315236298e1" z3="2.460772092030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122390859e0" y3="1.560338192849e1" z3="3.395601192106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371845233019e0" y3="1.273924857201e1" z3="3.821538367233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147995803898e0" y3="1.345516573807e1" z3="4.063433406992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152643117900e0" y3="1.487450470774e1" z3="3.644756577234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380564597722e0" y3="1.554894278454e1" z3="2.355379035601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844061317234e0" y3="1.272178119709e1" z3="2.687624310722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598795458931e0" y3="1.344219154992e1" z3="3.231738994285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583843488784e0" y3="1.484359254764e1" z3="2.083871980829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804836521869e0" y3="1.556851867152e1" z3="-1.738476828521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229082334630e1" y3="1.273944359127e1" z3="2.839851508908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106195207871e1" y3="1.341580003951e1" z3="2.458948398308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109112335065e1" y3="1.482672810668e1" z3="-1.089503947881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233383776411e1" y3="1.556345242715e1" z3="3.082304229592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472777189240e1" y3="1.277601368821e1" z3="1.905785409820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352451368671e1" y3="1.346799046689e1" z3="2.891246835072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352099831796e1" y3="1.490304835512e1" z3="2.337174544539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476900075775e1" y3="1.563519714091e1" z3="3.033812865644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724807538430e1" y3="1.277837241811e1" z3="-9.156962016018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595920025196e1" y3="1.352589127532e1" z3="-2.237417120594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599318963358e1" y3="1.494411640051e1" z3="3.126407237871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721654314750e1" y3="1.562334095028e1" z3="3.684853540574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967871910124e1" y3="1.278663269713e1" z3="2.351072066276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847491399655e1" y3="1.350473367732e1" z3="2.015144469727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845972317194e1" y3="1.490232214466e1" z3="2.855365023380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968904082063e1" y3="1.561144078127e1" z3="2.265387195031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233654880052e-3" y3="1.709936482581e1" z3="-1.366568303008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231355507445e0" y3="1.776701101197e1" z3="2.673740174385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215612746727e0" y3="1.917785550387e1" z3="3.086480838970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.264533688590e-2" y3="1.987193269961e1" z3="2.199721528579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475437154868e0" y3="1.702636475815e1" z3="2.159099165857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269044877697e0" y3="1.776908987514e1" z3="1.380688172936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265792425539e0" y3="1.915202312169e1" z3="2.364153546079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506271949827e0" y3="1.986582767225e1" z3="2.509879200772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904045666945e0" y3="1.700614047600e1" z3="3.091437110973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705209267614e0" y3="1.773177661331e1" z3="3.457331666811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720560330892e0" y3="1.915943031833e1" z3="2.969398610112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947194068086e0" y3="1.987793836859e1" z3="1.949243493418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399894657698e0" y3="1.697824267969e1" z3="-9.609633606484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123915229954e0" y3="1.773033909972e1" z3="-1.696116766285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163917089450e0" y3="1.917696383675e1" z3="1.608036031048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384338854673e0" y3="1.985444822312e1" z3="9.622200264427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849790292676e0" y3="1.702897586548e1" z3="1.093597718066e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643903982463e0" y3="1.773271794742e1" z3="6.764711916644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630512875360e0" y3="1.913168895623e1" z3="9.535570474958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861564883442e0" y3="1.983214499127e1" z3="1.249687904656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230594661657e1" y3="1.698326444994e1" z3="-2.969259822615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106125894787e1" y3="1.771597202318e1" z3="-5.758352667585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108138855118e1" y3="1.911911417180e1" z3="6.765456992803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231145695244e1" y3="1.984784241215e1" z3="9.472799407073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479234889083e1" y3="1.703239078504e1" z3="2.279382727662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358707652878e1" y3="1.774137518180e1" z3="-1.847355922177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354314841922e1" y3="1.918047201460e1" z3="3.432440746309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475509413803e1" y3="1.987580440915e1" z3="4.056494771807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722579132643e1" y3="1.704127329160e1" z3="4.296322694546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599869963342e1" y3="1.774590166002e1" z3="3.262468574939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600394482297e1" y3="1.916079553690e1" z3="1.358070929257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721615120625e1" y3="1.983898325796e1" z3="8.563271006183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968568941954e1" y3="1.704765948385e1" z3="3.229011399443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845428117532e1" y3="1.775458573303e1" z3="4.143679898276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844734024312e1" y3="1.916530290742e1" z3="2.904889911162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967502347019e1" y3="1.988643654763e1" z3="2.365860608842e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.212433679794e-1" y3="1.652147644398e1" z3="-1.486117262894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677960823102e0" y3="1.731091794309e1" z3="-1.314527766531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305198369495e1" y3="1.734817840752e1" z3="-1.492849242834e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388750529020e0" y3="1.411957624271e1" z3="-1.573157318662e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041861599703e1" y3="1.509329336899e1" z3="-1.399397014354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658788519425e1" y3="1.322359486488e1" z3="-1.309869255284e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.161455829993e0" y3="9.786497834799e0" z3="-1.355589664657e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.893871062034e0" y3="8.888358854579e0" z3="-1.572094501082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352077156156e1" y3="9.903877656749e0" z3="-1.469454713232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113893245943e0" y3="8.760717450276e0" z3="-1.541220949871e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043097754607e1" y3="8.730255978338e0" z3="-1.486858935030e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788909771489e1" y3="6.763612023237e0" z3="-1.301915939915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.770941454465e0" y3="2.609451147138e0" z3="-1.554671920582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490268627971e0" y3="2.635562009469e0" z3="-1.501539896639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396029886577e1" y3="2.641089894081e0" z3="-1.339362212313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299238060363e0" y3="1.482350151815e0" z3="-1.422817914290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771761432435e0" y3="1.518270200225e0" z3="-1.401482623968e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659848205509e1" y3="2.635215588403e-1" z3="-1.587177071290e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0147,-.0166,.0346;-1.1864,.6916,-.076;-1.1527,2.1375,-.3322;.0346,2.8888,.0604;2.5194,-.0055,.074;1.2739,.6817,-.2172;1.2805,2.1911,-.1359;2.5178,2.8666,.1891;4.9549,.0184,.0367;3.7122,.7209,.0051;3.6905,2.1427,.0305;4.9071,2.8924,-.1857;7.3797,-.0108,-.0474;6.1836,.6922,-.1252;6.2096,2.1456,-.354;7.404,2.8782,.0265;9.8815,-.0161,.1113;8.6507,.6861,-.2252;8.6633,2.1927,-.1001;9.8664,2.8558,.3664;12.3018,-.0106,.2009;11.0671,.7013,.2161;11.0662,2.1404,.3551;12.2781,2.8629,.4009;14.7181,.0139,-.0458;13.5149,.6932,.091;13.4736,2.1519,-.0517;14.7464,2.9019,-.108;17.2462,-.0255,-.3207;15.941,.7394,-.3867;15.9971,2.1663,-.1242;17.1957,2.8337,-.0565;19.6976,.0215,.028;18.4714,.7376,-.1154;18.4293,2.1145,-.1361;19.6609,2.8763,-.2833;.0143,4.2424,.3196;-1.2349,4.9546,.3412;-1.2313,6.3814,.4968;-.0023,7.0906,.5239;2.4982,4.2725,.3835;1.2559,4.9754,.4486;1.2431,6.3738,.499;2.4747,7.1104,.3815;4.9369,4.2892,.2162;3.721,4.9819,.3882;3.7285,6.4031,.3255;4.9263,7.0717,.0795;7.3888,4.2408,.2541;6.1524,4.9647,.2492;6.1624,6.3849,.1685;7.3894,7.0503,.0666;9.8456,4.257,.5413;8.6151,4.9571,.4279;8.6088,6.3612,.294;9.8488,7.0501,.2525;12.2974,4.2573,.5501;11.0721,4.9714,.6266;11.055,6.3897,.4842;12.3021,7.1163,.3993;14.7574,4.3037,.2826;13.5463,4.9833,.4851;13.5407,6.3964,.4872;14.7696,7.0947,.3477;17.2207,4.267,.0692;15.9867,4.9862,.2036;15.9764,6.3862,.2327;17.1854,7.1233,-.0811;19.6774,4.2707,.1315;18.4363,4.9369,.141;18.484,6.381,-.0229;19.6852,7.1047,.3483;-.0292,8.4889,.373;-1.23,9.2189,.3529;-1.2301,10.6521,.2432;-.0233,11.3761,.0669;2.4517,8.4753,.1958;1.2001,9.1693,.0017;1.2203,10.6444,-.1891;2.49,11.3597,.0266;4.8982,8.4651,-.3536;3.6328,9.2125,-.2339;3.6863,10.6576,.0149;4.9142,11.3377,.1671;7.4155,8.4768,-.2459;6.1565,9.2419,-.3802;6.1509,10.6486,.0439;7.3604,11.3164,.2252;9.8372,8.4534,-.1644;8.6204,9.2219,.0455;8.6112,10.5926,.1597;9.855,11.3112,.1866;12.3207,8.4511,.0409;11.1086,9.1972,-.2886;11.0793,10.6439,-.0103;12.281,11.3462,.073;14.7936,8.4915,.0827;13.5538,9.126,-.2544;13.5346,10.6926,-.2696;14.7714,11.3792,.0099;17.2134,8.5552,.1595;15.9845,9.2332,.067;15.9838,10.6629,.0174;17.2213,11.3376,.111;19.6597,8.5101,.3567;18.4255,9.2275,.2741;18.4251,10.6533,.2697;19.6701,11.3607,.2676;-.0084,12.7552,-.013;-1.2085,13.496,.1187;-1.229,14.9028,.0243;-.0169,15.6325,-.3495;2.4931,12.7543,.0888;1.2584,13.4439,-.2763;1.2804,14.9189,-.367;2.49,15.625,.0711;4.9114,12.7511,.3341;3.691,13.465,.2423;3.6813,14.9032,.2461;4.9141,15.6034,.3396;7.3718,12.7392,.3822;6.148,13.4552,.4063;6.1526,14.8745,.3645;7.3806,15.5489,.2355;9.8441,12.7218,.2688;8.5988,13.4422,.3232;8.5838,14.8436,.2084;9.8048,15.5685,-.1738;12.2908,12.7394,.284;11.062,13.4158,.2459;11.0911,14.8267,-.109;12.3338,15.5635,.0308;14.7278,12.776,.1906;13.5245,13.468,.2891;13.521,14.903,.2337;14.769,15.6352,.3034;17.2481,12.7784,-.0916;15.9592,13.5259,-.0224;15.9932,14.9441,.3126;17.2165,15.6233,.3685;19.6787,12.7866,.2351;18.4749,13.5047,.2015;18.4597,14.9023,.2855;19.689,15.6114,.2265;.0012,17.0994,-.1367;-1.2314,17.767,.2674;-1.2156,19.1779,.3086;.0226,19.8719,.22;2.4754,17.0264,.2159;1.269,17.7691,.1381;1.2658,19.152,.2364;2.5063,19.8658,.251;4.904,17.0061,.3091;3.7052,17.7318,.3457;3.7206,19.1594,.2969;4.9472,19.8779,.1949;7.3999,16.9782,-.0961;6.1239,17.7303,-.017;6.1639,19.177,.1608;7.3843,19.8544,.0962;9.8498,17.029,.0011;8.6439,17.7327,.0676;8.6305,19.1317,.0954;9.8616,19.8321,.125;12.3059,16.9833,-.2969;11.0613,17.716,-.0576;11.0814,19.1191,.0677;12.3115,19.8478,.0947;14.7923,17.0324,.2279;13.5871,17.7414,-.1847;13.5431,19.1805,.0343;14.7551,19.8758,.0406;17.2258,17.0413,.4296;15.9987,17.7459,.3262;16.0039,19.1608,.1358;17.2162,19.839,.0856;19.6857,17.0477,.3229;18.4543,17.7546,.4144;18.4473,19.1653,.2905;19.675,19.8864,.2366;-.1212,16.5215,-1.4861;6.678,17.3109,-1.3145;13.052,17.3482,-1.4928;1.3888,14.1196,-1.5732;10.4186,15.0933,-1.3994;16.5879,13.2236,-1.3099;1.1615,9.7865,-1.3556;6.8939,8.8884,-1.5721;13.5208,9.9039,-1.4695;4.1139,8.7607,-1.5412;10.431,8.7303,-1.4869;17.8891,6.7636,-1.3019;-1.7709,2.6095,-1.5547;5.4903,2.6356,-1.5015;13.9603,2.6411,-1.3394;1.2992,1.4824,-1.4228;8.7718,1.5183,-1.4015;16.5985,.2635,-1.5872;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35872.0848148</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35864.5394255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8593954</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36180.6057045</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.0670528</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8660843</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.2030590</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.4052741</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8109684</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.8343838</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.8792694</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8313197</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.8229477</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.8618660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8898774</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.3164536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.5076846</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9542165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.9924727</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9538039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0162003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.7425680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.4325859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0353105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.3859588</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1061006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277791</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0520680</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.6950171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290477</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8016118</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1123662</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0286947</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7026273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7873431</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278391</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6044638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5943617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284357</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5601651</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5542439</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292454</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5570023</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5579409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5752922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5697387</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290369</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.578367</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.040113166708e-2 -4.678480010291e-3 -1.030059636434e-2 -5.792606350417e-2 4.085085396296e-2 -2.827013222881e-3 1.272438112937e-2 -2.806173280249e-2 -2.057515392954e-2 -2.536297989966e-2 -6.316166791424e-2 -1.187343667797e-2 -4.191103374599e-2 -3.347852314543e-3 9.604052961694e-3 -3.046588666568e-2 6.250156594261e-3 -2.288108699950e-2 2.748165011820e-2 1.305944428548e-2 -1.099295012418e-2 1.765677427848e-2 4.175520796553e-4 -3.179606475057e-2 -3.249443573893e-2 8.407143596638e-3 -1.273374072951e-2 7.665277994221e-2 -2.132737751454e-3 1.452010112102e-2 -4.532901464877e-2 2.953285560560e-2 -2.265217582023e-2 -3.551504246627e-2 1.913619940646e-2 2.217349771201e-3 2.862505902981e-3 -9.425745122956e-2 1.455236043098e-2 -3.924567761210e-2 1.068236574832e-2 2.255088317132e-2 -7.390025947543e-3 -3.182483523369e-2 2.802278741115e-2 6.936020475063e-3 1.139852178709e-2 9.904563799461e-3 1.058929068510e-2 -7.198680955150e-2 
-2.340897247990e-2 1.564448947424e-2 6.970782554656e-3 1.662470396425e-2 -1.717883375130e-2 -3.493327286783e-3 9.184960527906e-2 -7.488656217921e-3 -7.381835255456e-3 -3.204919040118e-3 -3.708930145523e-3 -2.943729095613e-2 6.671283757605e-3 -2.203823534009e-2 9.009237331752e-2 1.289240511882e-2 5.027389939665e-2 -9.992008482541e-3 -6.740475729341e-5 -9.815735167641e-2 -1.629721289006e-2 3.790957742264e-3 3.415811471921e-2 3.697301414444e-2 1.363258815691e-2 2.138785586662e-2 -1.356981907547e-2 5.512800468392e-2 -4.607391033207e-3 -3.216576478975e-3 8.249979353448e-3 5.356647444383e-2 -6.746491834059e-3 -4.315584333544e-2 2.425574210364e-2 -9.940868822729e-2 1.678066778494e-2 3.285691107901e-2 -2.177148131696e-2 -3.839692590241e-2 -8.309666458248e-2 1.405466635945e-2 2.573364372962e-2 5.417161536235e-2 3.866524811926e-2 5.029310968013e-3 1.088301051913e-2 5.311360688567e-2 -2.616546995189e-2 -2.732976337430e-2 3.535685911194e-2 -9.501281961888e-3 -2.758544554774e-2 -2.010000035499e-2 -4.701973457812e-3 
1.084019866636e-2 -5.733505775021e-2 -2.359595871396e-2 4.544206507610e-2 7.175114033284e-2 1.334200038841e-2 -3.422030366880e-2 -1.393774901096e-3 -2.134385829230e-2 -4.638318799629e-2 -1.064441842509e-2 -2.669255870317e-2 3.855902294970e-2 3.408811612348e-2 4.769969181993e-3 -1.538724492436e-2 2.698504701700e-2 -2.671595580747e-2 -2.021565455457e-2 1.797654799842e-2 1.731002341157e-2 -6.115063553836e-2 1.322929378440e-2 7.307559206329e-2 -1.737803856256e-2 -1.745356574912e-2 8.846081304434e-3 2.276123415907e-2 -4.983095824474e-2 -1.045151821926e-2 -3.283100111546e-2 -5.203277698479e-2 5.402669724328e-3 6.260809574147e-2 -4.651511024392e-3 2.938780454977e-2 -9.608164246145e-2 1.013666824983e-2 -2.722325925515e-2 6.450933426459e-3 2.356840632101e-3 -6.287285704408e-3 -2.798736178343e-2 -2.554963398348e-2 -1.247299410228e-2 1.437591730732e-1 -5.376682751488e-3 9.945638632813e-3 -3.042878418279e-2 1.725543263877e-2 2.661087698403e-2 -3.373910785174e-2 -2.588817193995e-2 -2.440233349754e-2 -2.069787179666e-2 
-4.504068799482e-2 2.701889723605e-3 -3.914954252582e-3 3.381082104099e-2 1.451531113121e-3 7.041662613463e-2 -1.293371769699e-2 2.463059134155e-2 -8.163717958373e-3 -6.992923792661e-2 -2.572567361870e-2 5.113509786124e-2 -1.950855632594e-2 -1.973348433049e-2 -4.148447463561e-2 9.679766820468e-2 2.225198486044e-3 4.729257122559e-2 -8.956290090715e-3 5.618797038837e-3 4.490997904632e-3 -4.783994724450e-3 -3.144868315601e-2 -2.248974784664e-2 2.186562896779e-2 -4.690535866993e-2 -3.397671038020e-3 4.273357229304e-2 2.645840188058e-3 5.678075999704e-3 6.831398067081e-2 1.100241842315e-2 -9.497215413672e-3 -4.027363103675e-2 7.797151054777e-3 -4.461234997151e-3 2.023977375800e-2 1.990082632856e-2 -3.645461000027e-2 -3.181799165840e-2 9.025430452871e-3 4.457837415119e-2 1.557966597469e-2 1.055711680840e-3 5.302525887416e-2 6.352799695444e-2 1.482023024619e-2 8.094014878564e-3 -6.964740649698e-3 4.014740022539e-2 -5.946833170800e-2 -2.506223833373e-2 -4.620796810710e-2 7.171207502897e-2 -3.492873713300e-2 
-2.403919905841e-2 -3.820730174594e-2 1.043472233048e-2 2.019939304113e-2 1.133233390991e-1 -2.478788231688e-2 9.652690759917e-3 -7.390284797026e-2 1.836794720846e-2 1.697937921408e-2 7.239206209973e-2 -8.482221367435e-3 -9.907416776282e-3 5.174952355334e-3 3.600737391050e-2 -1.991845744059e-3 -2.381515655154e-2 -3.784781158389e-2 1.211279231517e-3 1.762295704470e-2 1.232829241435e-2 -4.017873517528e-3 -6.412820600675e-2 -2.875561743631e-2 -2.099745187855e-2 2.349279752514e-2 5.117493618754e-2 -2.686539709388e-2 -7.072436213280e-3 1.796833585303e-2 2.571032146529e-2 5.132740869100e-2 -6.501056005454e-2 -2.052021334738e-2 -6.611146651798e-2 4.972175798903e-2 3.109155513541e-3 -2.292176561241e-2 3.772860234750e-3 2.347493644188e-2 -3.236797126894e-2 5.438503662269e-3 1.148566010473e-2 6.607700301727e-2 -3.320674610702e-2 -2.238047528463e-2 1.261654965528e-2 -2.896616771522e-2 -3.210891564896e-2 -6.508336062645e-2 5.460049657749e-2 2.595114094329e-2 6.918251416864e-2 2.852000650133e-4 -5.292938709446e-3 
-4.774783937794e-2 -7.105544215647e-2 -4.607520343639e-2 3.259077580232e-2 -1.989145786872e-2 -1.763632261459e-2 -5.724394580546e-2 -4.823292127062e-3 5.526263452004e-3 4.514519461403e-2 9.322248084304e-3 7.784740044652e-3 -2.172890831461e-2 -3.486218191116e-2 2.454651065945e-2 5.813933509773e-2 -1.188933976201e-2 -2.177250195574e-2 -6.063896309307e-2 -1.558626891682e-2 3.344901918257e-2 8.383049107786e-2 2.384861704342e-2 4.254483075180e-3 -8.007277021800e-2 -2.904284414179e-2 -1.937655234410e-2 1.885051483245e-3 -3.622734930276e-2 -2.062129691142e-2 -1.094066328579e-2 2.227372521838e-2 3.604090454494e-2 1.539785574678e-3 6.210043626860e-2 3.564638593720e-2 7.536786934261e-2 8.386197547402e-3 3.106119630994e-3 -1.484678297012e-2 -4.114847381756e-2 -6.649867978739e-3 2.040822061515e-2 1.023653200846e-2 5.703096329234e-3 -7.922050823971e-2 5.065850761918e-2 2.650345299251e-2 6.486883657948e-2 -2.991709260161e-2 -5.466385459260e-4 -4.619754147088e-2 7.620246309357e-2 1.455431302222e-2 7.125890361792e-3 
9.307664471976e-3 -1.442218789880e-2 -1.780689949800e-3 6.380201885732e-2 -1.784309084197e-2 6.303322711824e-2 -4.403184161064e-2 1.943487323896e-2 -2.506386355189e-2 4.762262443092e-2 3.757057832209e-2 1.091418773414e-3 3.783323004642e-2 2.443874562868e-3 2.236134098619e-2 2.633905367824e-3 -1.193336520074e-3 -2.882307447606e-4 8.434071690976e-3 4.577336804304e-2 -3.926823552826e-2 -2.429161684188e-2 -3.306600141765e-2 4.817080405768e-2 -4.197956820914e-2 -2.025881178115e-2 -8.902023210052e-2 5.244272227084e-2 -2.631736421120e-2 1.323303517391e-1 -1.273876504529e-2 1.574720737059e-2 -4.174117326472e-2 -3.966190768787e-2 4.677852617925e-3 5.309268454930e-3 -6.152735330581e-2 -5.661163623420e-2 -4.134050858751e-2 6.923853632804e-2 -1.319710213108e-2 1.176824448242e-2 2.950061039876e-2 3.257044474865e-2 -5.085413351455e-2 -1.363566020780e-2 3.706418766648e-2 9.726509306361e-2 6.904764844959e-2 -2.155155444791e-2 9.818286741447e-3 1.378715782214e-2 -3.139317882714e-2 -2.472495346712e-2 5.634872354987e-2 
3.071398187499e-2 -5.993727416491e-3 4.408396171083e-2 2.326278054510e-2 -1.361710864055e-3 3.772226702320e-2 -2.560659200305e-3 1.890662165373e-2 -3.851266505036e-2 1.716733516994e-2 3.046852251098e-2 -9.153292625689e-3 5.240940933319e-2 -1.073465953529e-2 4.877027484121e-3 6.791593772397e-3 -9.577213457379e-2 3.738419808450e-2 3.037789239625e-3 7.565178331005e-2 -7.629113091623e-2 -3.239106702347e-2 -3.040303883999e-2 3.154412577909e-2 1.647756227144e-5 2.305309790246e-2 -3.003298052848e-2 -2.071107643967e-3 7.093484949542e-3 -1.751532897315e-2 2.421796174109e-2 4.101321929414e-2 6.259274665026e-2 -2.752596815942e-2 -1.188759900119e-2 -1.258445992215e-2 1.641345217725e-2 7.666203593010e-2 6.736396949379e-3 -3.420165593955e-3 6.610072059181e-2 -1.351327500791e-1 7.974034191176e-3 -4.513183839877e-2 1.040161709148e-1 3.889744961403e-2 -1.416293938173e-2 -1.463767523539e-2 9.438028951457e-3 -5.011498638600e-2 2.727726429980e-2 2.664488751411e-2 -9.610099816116e-3 1.613531436284e-2 5.499031876397e-2 
4.016622642995e-2 -4.195816940149e-2 -1.054271905540e-3 6.285619379711e-2 -5.167246300263e-3 -1.347618196934e-2 -8.484435256573e-3 -1.697111468588e-2 5.405509564261e-3 2.523490558934e-3 7.355242223519e-2 -8.609912773718e-4 -2.231929857926e-2 2.584941530433e-2 1.943140064671e-2 -3.726260079619e-3 -1.664707925977e-2 1.235117887848e-2 -1.687641057858e-2 -1.526827516442e-2 1.112338232888e-2 -1.503978162241e-3 -3.465089168023e-2 -6.305460649309e-3 -1.033876344483e-2 -4.147303149023e-2 -4.260614222902e-3 -4.402077009961e-2 -4.002035530060e-2 3.917618813442e-3 3.356643142310e-2 2.788096400839e-2 4.118135503987e-2 2.793917293728e-2 -2.270686770741e-2 -2.820769787291e-2 -3.865165486089e-2 4.774894832732e-2 -3.071367648451e-3 6.271537841462e-2 -9.214053574248e-3 -1.638337752666e-2 -1.311332793638e-2 1.779072685013e-2 7.138527867750e-3 -1.866238257610e-2 -1.941834377820e-2 -6.865523754965e-3 -1.160055802201e-2 2.384085306359e-3 4.500549900713e-3 4.021755631922e-3 -4.104628396363e-2 7.737734432519e-3 -3.270537090844e-2 
6.987355732082e-2 -8.236112945834e-3 -1.835259172622e-2 2.370054947939e-2 1.550575293371e-2 -1.077234493437e-2 3.264610079818e-2 1.578705877743e-2 1.975595328526e-2 -1.693121266227e-2 2.043282719268e-2 -7.992120793405e-3 3.216769701487e-2 4.406394069580e-2 -1.230639095627e-1 -6.762849084679e-2 -2.500084385751e-2 5.399580449459e-2 1.522809542296e-2 -3.986450152283e-2 1.507154546235e-2 -7.496871865726e-2 2.056902503328e-2 2.763710987092e-2 1.337915500979e-3 -3.018467940543e-2 -5.470797608001e-2 -1.728172343161e-2 -2.945998938296e-2 5.928361955847e-2 1.866729519427e-2 -5.750311844432e-3 1.660493133587e-2 6.734420374723e-2 -2.823499087347e-2 9.137619199072e-3 4.252972090860e-2 -1.781905959426e-2 3.255523170443e-2 2.110236696890e-2 2.112413281804e-2 -6.558192705275e-3 1.984437272714e-2 -7.042221867820e-3 -3.592446584244e-2 2.295509729888e-2 1.383619042017e-2 -3.650332905667e-2 -2.401226846578e-2 -1.249308021103e-3 -2.174262373034e-2 -1.159259521654e-2 -2.956611735584e-2 1.107386162698e-2 -3.023616957968e-2 
-1.844133738990e-2 -1.449285713229e-2 -1.994053993934e-2 6.484983181769e-2 2.877352031185e-2 -4.818135587096e-3 9.273189503824e-3 1.523884781059e-2 1.036297021173e-2 -4.323159657876e-2 -2.876782879259e-2 2.953485616939e-2 7.910098374105e-3 5.497406557802e-3 4.125268151371e-3 -3.501823489121e-2 2.459841449793e-2 -8.974821996918e-4 -1.174600020453e-2 4.134022472206e-3 -2.525170835001e-2 1.325353606269e-3 -3.229995126817e-3 -5.581566150732e-2 -4.713831032857e-3 1.034137076166e-2 -1.216284564743e-2 1.180822336767e-2 -1.547688677762e-2 -2.018652607120e-2 4.866236391026e-3 -1.211305164387e-2 1.025625969426e-2 3.621027612329e-2 4.990352038936e-2 6.868955656087e-3 -6.147670526557e-2 -1.003221127805e-2 -3.762333016491e-3 -5.768690481866e-2 -2.757937112505e-2 -4.677677967553e-3 2.211498854051e-3 -4.462079813845e-3 1.002782642810e-2 -6.086775439262e-2 -5.476211829085e-2 -1.925120039968e-2 -1.469210630622e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.624186729779e-2 7.247962761496e-2 7.434361089774e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.437591730732e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.629885700835e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.437591730732e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017348486355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945784201343e-1 5.090220093026e-1 4.630480288420e-1 7.543542342168e-1 4.554152766953e-1 5.031395164609e-1 1.853277412450e-1 4.884736673412e-1 4.916370546733e-2 3.239461424003e-2 5.703095260837e-3 3.100688930527e-2 4.572128784380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021293873839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013167998273e-1 5.045718408262e-1 4.682410062364e-1 7.618997070026e-1 4.568932464723e-1 4.736462611325e-1 1.833297044913e-1 5.090618907483e-1 4.622431241952e-2 2.654723023485e-2 5.552348727688e-3 3.517796073442e-2 4.883156498530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987741874402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888463306514e-1 5.866085424242e-1 3.917164198648e-1 5.783941941660e-1 4.010109597915e-1 5.374033500622e-1 3.049664779081e-1 5.102679124053e-1 4.938327933312e-2 6.417213184064e-2 6.272240230044e-2 5.655679065367e-2 5.569308300092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033931311122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144964975300e-1 4.993103762726e-1 4.677585612942e-1 7.552920729754e-1 4.912046057091e-1 4.968376026318e-1 1.928914040309e-1 4.566855420026e-1 4.826604630615e-2 2.897815724176e-2 1.185540828119e-2 2.552536980950e-2 4.482966703713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013146415034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938945241132e-1 5.098136196364e-1 4.513265366347e-1 7.584865156133e-1 4.580797070940e-1 5.064712889509e-1 1.862172245025e-1 4.879446734691e-1 4.782157352176e-2 3.143854195469e-2 5.826790009386e-3 2.918182659930e-2 4.664359293431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994581929737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983122994911e-1 5.824099045631e-1 3.969836409122e-1 5.947165632280e-1 3.957894153986e-1 4.932211826760e-1 2.920118471365e-1 5.562669277636e-1 5.687413612411e-2 5.723149399595e-2 5.909237104029e-2 6.195890936206e-2 4.971323804502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982175233683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967848465557e-1 5.847597002834e-1 3.989088122822e-1 5.792544443339e-1 3.874116259520e-1 5.020977739465e-1 2.875700418390e-1 5.636921617621e-1 5.281896257869e-2 4.922030539520e-2 6.559690625293e-2 6.434373626112e-2 4.971591623979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018785470965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897077933390e-1 5.110813072846e-1 4.590765968476e-1 7.625072401600e-1 4.624086764382e-1 4.962914715803e-1 1.894987975838e-1 4.843134983267e-1 4.769493291421e-2 3.192369783987e-2 6.824647799405e-3 3.047920501662e-2 4.697760583467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989019128994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793394207794e-1 5.181843711531e-1 4.547056012073e-1 7.514763224805e-1 4.332646087492e-1 4.982427461929e-1 1.804910550259e-1 5.107642378970e-1 4.719575146772e-2 3.102511699515e-2 3.613672237588e-3 3.401747819361e-2 4.669874661431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998192312411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750399394198e-1 5.209007805040e-1 4.429788746763e-1 7.509775509025e-1 4.515179600630e-1 5.047592920120e-1 1.807782430389e-1 5.031312850888e-1 4.669079439994e-2 3.514857588213e-2 3.345567330491e-3 3.434022175688e-2 4.858322733606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008104185008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940592763583e-1 5.107315570961e-1 4.291126626225e-1 7.440653440635e-1 4.732201263352e-1 5.164025171070e-1 1.904560243581e-1 4.842925128993e-1 4.642103763381e-2 3.488398928948e-2 7.008386735945e-3 2.834920126565e-2 4.910154924354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974513250345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932380418982e-1 5.844616065936e-1 4.026753885273e-1 5.667492589828e-1 3.880753646574e-1 5.426873004443e-1 2.975324693862e-1 5.212856864706e-1 4.894630184528e-2 5.778048381576e-2 6.989634616966e-2 5.083333734013e-2 5.035166421369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019631910830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975692674284e-1 5.064748971099e-1 4.620122061486e-1 7.689717586034e-1 4.519914177529e-1 4.989237497146e-1 1.794772838182e-1 4.924056339926e-1 4.826794530964e-2 3.186280075386e-2 4.170131381542e-3 3.056874678230e-2 4.693607203406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019117694565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996787473304e-1 5.057207883537e-1 4.661027205771e-1 7.578756821876e-1 4.610498787092e-1 4.748559969830e-1 1.843132959043e-1 5.076590099873e-1 4.518830698193e-2 2.718374139206e-2 5.160922628868e-3 3.559476295831e-2 4.873384057151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997018536594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913185907359e-1 5.831043304242e-1 3.949494607895e-1 5.991934019507e-1 4.046089973026e-1 5.331868809726e-1 3.021192140396e-1 4.993744775866e-1 5.133757106477e-2 6.252850765583e-2 5.725288193274e-2 6.013529886487e-2 5.790892327428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033865584477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151626873318e-1 4.983072614934e-1 4.663736910307e-1 7.590843121599e-1 4.767492772311e-1 4.967005126553e-1 1.946624078230e-1 4.665845587200e-1 4.799414210301e-2 2.964115071119e-2 1.052579594803e-2 2.591397324106e-2 4.616581402818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013313441593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950851907007e-1 5.099744084358e-1 4.543053497426e-1 7.562820950651e-1 4.679407799106e-1 5.046835082608e-1 1.837839326768e-1 4.802170837953e-1 4.728209450921e-2 3.286050846191e-2 5.720634628512e-3 2.852973533697e-2 4.664812006828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992778296972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968757387543e-1 5.826802564520e-1 3.890673681495e-1 6.016116422404e-1 3.959859855645e-1 4.967315257952e-1 2.913788504662e-1 5.540732230391e-1 5.817638401629e-2 5.845455507904e-2 5.664731492677e-2 6.080029825171e-2 5.029515423702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981226864016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956614819440e-1 5.836891349664e-1 4.086070778124e-1 5.646275261590e-1 3.941286345729e-1 4.967832714561e-1 2.990724298197e-1 5.572436778133e-1 5.134348258746e-2 4.726279940814e-2 6.929646568071e-2 6.494995721276e-2 4.856092458365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013303401991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913634424537e-1 5.107348118054e-1 4.626372079370e-1 7.464851143940e-1 4.678663209996e-1 4.964633314780e-1 1.985319537930e-1 4.776666760863e-1 4.756857641261e-2 3.055345659813e-2 8.539029422517e-3 2.915681068020e-2 4.573666993076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998041889740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781611319335e-1 5.186973260050e-1 4.476894037501e-1 7.601680176970e-1 4.440301752796e-1 5.064201414149e-1 1.747431702890e-1 5.039284062184e-1 4.798984959095e-2 3.237158891183e-2 2.044164227062e-3 3.485784738470e-2 4.694066703759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999946442277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827250419266e-1 5.162325727650e-1 4.456407956085e-1 7.546678862064e-1 4.507953528125e-1 4.983026003567e-1 1.798200456443e-1 5.060338546045e-1 4.552564743949e-2 3.323217724305e-2 3.258182703648e-3 3.490399972398e-2 4.880828524191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994313898685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797688065538e-1 5.187977539838e-1 4.400572671266e-1 7.490794701694e-1 4.485672467124e-1 5.031541209068e-1 1.803681452293e-1 5.074087984713e-1 4.540440339217e-2 3.293263930660e-2 3.201802329884e-3 3.546448990776e-2 5.010895459539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016418267015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955299421561e-1 5.095401678290e-1 4.548372787254e-1 7.554499461984e-1 4.894445894612e-1 5.001842266370e-1 1.874264048646e-1 4.643298402280e-1 4.665506304907e-2 3.175712178903e-2 8.249690156437e-3 2.683685447753e-2 4.617714144326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010619448964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964943973186e-1 5.085668037695e-1 4.505470902995e-1 7.418402571652e-1 4.693219564949e-1 5.026076064592e-1 1.922742714320e-1 4.862360856421e-1 4.690866672985e-2 3.401473170058e-2 6.767317861476e-3 2.787015908976e-2 4.717010500127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023456901174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985248408241e-1 5.055643925034e-1 4.628841658808e-1 7.739321484126e-1 4.537274302731e-1 4.800722911762e-1 1.776929689837e-1 5.088969640387e-1 4.660604591529e-2 2.666776142511e-2 4.564373530908e-3 3.516216409287e-2 4.916135411706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985930389086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917288017731e-1 5.885332370353e-1 3.825193749685e-1 5.658341460310e-1 4.207503695536e-1 5.450421379673e-1 2.983344083499e-1 5.100810689165e-1 4.735696609252e-2 6.444127434667e-2 6.684175704198e-2 5.090191931973e-2 5.356492769026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972568529751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890294370888e-1 5.900561618702e-1 4.006100200541e-1 5.918836384629e-1 3.656397691871e-1 5.429326327078e-1 2.829429479523e-1 5.306265571753e-1 5.224206645260e-2 5.371168791234e-2 5.556535092632e-2 6.506469480725e-2 5.226356515366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983094711706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993310646944e-1 5.805184680322e-1 4.011750983354e-1 5.831584451649e-1 4.008854503552e-1 5.357781462606e-1 2.953695620023e-1 5.088064177093e-1 4.960924140736e-2 5.774521106828e-2 6.557882342373e-2 5.365735559706e-2 5.148142765517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990965022514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933778719354e-1 5.820873435572e-1 3.981673683503e-1 5.905477712119e-1 4.012266401914e-1 5.333220462660e-1 2.999405426176e-1 5.075037177445e-1 5.078988661438e-2 6.381742927526e-2 5.951984009910e-2 5.569635302629e-2 5.496821162436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033483093163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156753629446e-1 4.971434349460e-1 4.641961761318e-1 7.781523723612e-1 4.628259578211e-1 4.771322524438e-1 1.755463638328e-1 5.025166705860e-1 4.704179716203e-2 2.681394790675e-2 6.135246381208e-3 3.196130473275e-2 4.834220591284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001046581876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763941610613e-1 5.174978275353e-1 4.468482690461e-1 7.546295846676e-1 4.463515995088e-1 4.981050876913e-1 1.827419931639e-1 5.093765351949e-1 4.636176885027e-2 3.407980271170e-2 2.435444591363e-3 3.786565407216e-2 4.835885378163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994451308174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784429864208e-1 5.176537153605e-1 4.550468260071e-1 7.484216065722e-1 4.367512766694e-1 4.965893042971e-1 1.842103013821e-1 5.109344173719e-1 4.715241156369e-2 3.261515984616e-2 3.871461778334e-3 3.583706783717e-2 4.692477306800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012624292288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925050654775e-1 5.103706854970e-1 4.404648118226e-1 7.558631024435e-1 4.701566159344e-1 5.162262655781e-1 1.848395315965e-1 4.787231665649e-1 4.961559450727e-2 3.501201045315e-2 5.374434837701e-3 2.762611551789e-2 4.584689205733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010057717941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966973781289e-1 5.083767258788e-1 4.429404831692e-1 7.585656771761e-1 4.622967185479e-1 5.145508882705e-1 1.808514788738e-1 4.831072684473e-1 4.986096982520e-2 3.367036122755e-2 4.886278399334e-3 2.871081240952e-2 4.554267758711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972906624963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882458058348e-1 5.874772439664e-1 3.992770948050e-1 5.760639972776e-1 3.819807578297e-1 5.409245577123e-1 2.954508414770e-1 5.256600893646e-1 5.081399340150e-2 5.703524762616e-2 6.359365577973e-2 5.513827209729e-2 5.124506779110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995935381148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805503129426e-1 5.161929493255e-1 4.598742938156e-1 7.511501353812e-1 4.462175122463e-1 4.952122456813e-1 1.866655407010e-1 4.948000331397e-1 4.833667798271e-2 3.482344921022e-2 4.423453194683e-3 3.246092533766e-2 4.522785218996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997380357281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830537009682e-1 5.152416639098e-1 4.484927550290e-1 7.595291771322e-1 4.541984839753e-1 4.948303877815e-1 1.799787658306e-1 4.991725206882e-1 4.639026403588e-2 3.193630843851e-2 4.154443398233e-3 3.357341548683e-2 4.682847060679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000335360468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791723177950e-1 5.182906366279e-1 4.490277976482e-1 7.603081773988e-1 4.576760814003e-1 4.984939030928e-1 1.756196723669e-1 4.968810151610e-1 4.639349686065e-2 3.427563734737e-2 2.555415628423e-3 3.373570380152e-2 4.790550533898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996477123399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827844451031e-1 5.165284782143e-1 4.547622084834e-1 7.625744134417e-1 4.423292183152e-1 4.975542495801e-1 1.727447278765e-1 5.031291026039e-1 4.763735196840e-2 3.504572887586e-2 1.969313756337e-3 3.282323963372e-2 4.659464554652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000869258765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828136801680e-1 5.150203948164e-1 4.505444895707e-1 7.673387571825e-1 4.479583030022e-1 4.947928059358e-1 1.737400304422e-1 5.037559435845e-1 4.615073913879e-2 3.492940791449e-2 2.644286901769e-3 3.344251187049e-2 4.773790823671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998059814671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869616768698e-1 5.139424894356e-1 4.511434477095e-1 7.665291272261e-1 4.516805907952e-1 5.045432910367e-1 1.665767474442e-1 4.931296280226e-1 4.845848024687e-2 3.544475365781e-2 2.270598742731e-3 3.223953392602e-2 4.513944955759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000267124471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871331963610e-1 5.133900194345e-1 4.462591642566e-1 7.698715967951e-1 4.540311448620e-1 5.071045898127e-1 1.680027652821e-1 4.913935176170e-1 4.857705658062e-2 3.566730913085e-2 1.922295197921e-3 3.170348461081e-2 4.521098452948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992576705070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785478078757e-1 5.175211216232e-1 4.513256401789e-1 7.471624538927e-1 4.451655103413e-1 5.036015969148e-1 1.881152431821e-1 4.958965125841e-1 4.892710608275e-2 3.558556106755e-2 3.471712280268e-3 3.166420900548e-2 4.559223004153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012826854581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913313196809e-1 5.105463612013e-1 4.796119326110e-1 7.455188588954e-1 4.402878035930e-1 4.645886812373e-1 1.964880328367e-1 5.225007916322e-1 4.555352977579e-2 2.471979509252e-2 7.679143427258e-3 3.571017411138e-2 4.829043048675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000106109131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777786751151e-1 5.182489229915e-1 4.454999685642e-1 7.607696105054e-1 4.471122208376e-1 5.030090223962e-1 1.763222480964e-1 5.050461995940e-1 4.731750937444e-2 3.346055362602e-2 2.245674603509e-3 3.581926177140e-2 4.747624165517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992497784008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800575638302e-1 5.186569096034e-1 4.482604042154e-1 7.446330719669e-1 4.464473222076e-1 4.996771875623e-1 1.841759195922e-1 5.064090720242e-1 4.697384670815e-2 3.274381684016e-2 4.261790891527e-3 3.293768958920e-2 4.726318897671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015997111837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983627084839e-1 5.054325825346e-1 4.926041813279e-1 7.407722632732e-1 4.479999593998e-1 4.538070361590e-1 2.012347873046e-1 5.143231416360e-1 4.521540431102e-2 2.489736998628e-2 9.277886038628e-3 3.479368125381e-2 4.727611012809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995439541059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765850139133e-1 5.188926726892e-1 4.489943744355e-1 7.432743040908e-1 4.423807917925e-1 5.051842301210e-1 1.906573866172e-1 5.023782459178e-1 4.849790123199e-2 3.544115731664e-2 4.509271581779e-3 3.280494409653e-2 4.583924725484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991811171117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754331577693e-1 5.217309643594e-1 4.408945321898e-1 7.495495303186e-1 4.424077903654e-1 5.060668095428e-1 1.784620296299e-1 5.121737481691e-1 4.778956683379e-2 3.277528056985e-2 2.577314994128e-3 3.388103445470e-2 4.806941192024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998424219739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750398105418e-1 5.202661122124e-1 4.504174851807e-1 7.497309977767e-1 4.374692156206e-1 5.010001051180e-1 1.803181730790e-1 5.149596650772e-1 4.723128871202e-2 3.230448471396e-2 2.721995977992e-3 3.892485307427e-2 4.804003265500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025719966156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.070335566876e-1 4.997922171239e-1 4.815306541598e-1 7.721522685819e-1 4.528947782070e-1 4.625987622628e-1 1.807765179245e-1 5.069626736772e-1 4.569007408838e-2 2.619391512762e-2 7.304737844066e-3 3.519787620496e-2 4.759193426662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996744899324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788934045440e-1 5.182258654565e-1 4.489864297383e-1 7.573997148517e-1 4.474242568945e-1 4.998879977105e-1 1.797697618096e-1 5.028930467712e-1 4.678246824002e-2 3.392649826937e-2 2.795006514857e-3 3.236790849888e-2 4.739254002506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995338474122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820874718984e-1 5.168469165306e-1 4.470968323294e-1 7.581547106899e-1 4.480538109747e-1 5.031632859074e-1 1.771235770722e-1 5.003737838169e-1 4.774514088674e-2 3.356856511340e-2 3.230036040399e-3 3.139687550898e-2 4.649746735250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003645327483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837326825252e-1 5.151946392187e-1 4.547794912331e-1 7.507182904361e-1 4.463293498167e-1 4.998339553218e-1 1.800208372295e-1 5.043745993023e-1 4.817840368759e-2 3.304684939088e-2 3.756224617940e-3 3.708373488516e-2 4.659626981774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021912624693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041215335222e-1 5.029336960719e-1 4.901866518653e-1 7.535663587366e-1 4.539601153292e-1 4.558865720906e-1 1.922791270505e-1 5.083350627961e-1 4.500857884946e-2 2.452077506156e-2 8.775884741854e-3 3.501059393316e-2 4.732767464497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995103057169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821144109304e-1 5.163440587319e-1 4.527678788876e-1 7.554465482885e-1 4.460004950208e-1 5.003733287516e-1 1.789477563870e-1 4.988818943710e-1 4.807802521762e-2 3.458543495366e-2 3.219211515949e-3 3.218658789225e-2 4.615742622032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995624033875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826678228399e-1 5.170330768208e-1 4.511087542705e-1 7.639751214273e-1 4.524732438690e-1 4.968875076697e-1 1.702502709092e-1 4.997705120302e-1 4.673174611106e-2 3.265960306559e-2 2.181513408576e-3 3.245297307515e-2 4.743188837786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993373087936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801593980071e-1 5.180131707593e-1 4.518317814266e-1 7.518433064829e-1 4.498126069724e-1 4.947172594095e-1 1.815891226650e-1 5.016704210275e-1 4.726851822174e-2 3.207281964867e-2 4.301653908475e-3 3.361850373310e-2 4.647452567382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995769171155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805671507362e-1 5.163456326542e-1 4.665849533152e-1 7.466176221391e-1 4.473077228544e-1 4.858129048650e-1 1.909896977855e-1 4.955464555268e-1 4.769023618828e-2 3.361533135788e-2 6.272183744079e-3 3.324866213492e-2 4.517061785316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012561089285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919435029997e-1 5.102941961132e-1 4.800915517139e-1 7.535824841301e-1 4.517403709665e-1 4.624051600167e-1 1.903180233904e-1 5.116448858233e-1 4.498739728785e-2 2.560186897351e-2 7.840339589030e-3 3.411154287111e-2 4.799976541016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996012408372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799488804732e-1 5.177184213895e-1 4.472766389992e-1 7.516050376226e-1 4.529098470003e-1 5.042716086856e-1 1.803594936025e-1 4.969451950077e-1 4.776852142854e-2 3.447751379666e-2 3.432120907092e-3 3.325920549720e-2 4.603992396151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997296421233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819748835485e-1 5.166695546409e-1 4.472778231981e-1 7.680975136746e-1 4.516061424674e-1 5.032794775858e-1 1.703415482510e-1 4.961690918538e-1 4.836861405330e-2 3.356619227330e-2 2.224795311871e-3 3.156692598997e-2 4.615385838448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000972096366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780207563001e-1 5.184951960009e-1 4.566095690852e-1 7.536375059102e-1 4.487601322650e-1 4.902580297796e-1 1.844828365944e-1 5.037166772767e-1 4.583437784961e-2 3.494462314898e-2 4.307862002784e-3 3.412346499416e-2 4.778106515808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003265823998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839927247010e-1 5.149791674125e-1 4.508793694617e-1 7.580442159805e-1 4.539647874513e-1 4.942867975711e-1 1.780782138248e-1 5.020900247877e-1 4.627205493739e-2 3.322647100826e-2 3.529413101322e-3 3.627902963220e-2 4.764355412846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994537479378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769103847613e-1 5.191842378011e-1 4.435875427989e-1 7.497044979753e-1 4.394300807755e-1 5.089741927202e-1 1.818091330322e-1 5.073706511101e-1 4.829536640676e-2 3.442925180856e-2 2.933392579904e-3 3.520816597097e-2 4.670058163729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017537311549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963842750375e-1 5.079839659921e-1 4.391423459669e-1 7.603127257589e-1 4.718035475974e-1 5.132979355588e-1 1.858099420452e-1 4.803433703714e-1 4.825584809324e-2 3.433031498839e-2 5.477476607780e-3 2.710429940468e-2 4.729126412680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985882942509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870916503374e-1 5.880058895922e-1 3.860714276262e-1 5.861630161406e-1 3.895181855629e-1 5.496359787287e-1 2.955649138417e-1 5.197323090640e-1 5.194531793969e-2 6.027031197144e-2 6.030363420207e-2 5.738596782045e-2 5.419433968216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018223307620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931302779441e-1 5.092182137677e-1 4.831611110332e-1 7.471356430655e-1 4.484684339771e-1 4.635270310826e-1 1.962570945599e-1 5.126919810226e-1 4.539462479498e-2 2.479034756211e-2 8.172601485413e-3 3.852793154807e-2 4.774801577684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012974639841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895398575358e-1 5.135252475743e-1 4.686780150276e-1 7.640839850678e-1 4.339195654176e-1 4.773426925640e-1 1.733545014354e-1 5.268800404473e-1 4.694323570508e-2 2.610651287899e-2 4.147312948792e-3 3.888316857527e-2 4.957050466325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977031087512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920987872216e-1 5.875678996882e-1 3.794782431926e-1 5.767131549813e-1 3.953260278980e-1 5.512824449767e-1 2.928136606318e-1 5.220779825644e-1 5.008592502432e-2 6.054479764963e-2 6.486762219569e-2 5.128698368277e-2 5.288755780469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016306533470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947799511117e-1 5.079197400517e-1 4.442604385271e-1 7.572243778077e-1 4.785440054411e-1 5.079944752556e-1 1.908081263118e-1 4.741391232871e-1 4.683374564766e-2 3.398272977904e-2 6.910352506160e-3 2.602832848962e-2 4.688113925390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012140691396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933544512942e-1 5.085285303190e-1 4.614756990649e-1 7.608990794034e-1 4.569909347808e-1 4.978027356830e-1 1.861806597483e-1 4.856112913169e-1 4.848494396861e-2 3.106374397121e-2 7.204920706973e-3 2.882311411175e-2 4.572058702741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994747784138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776101212051e-1 5.193171638260e-1 4.399627821182e-1 7.525876483250e-1 4.525859526503e-1 5.040551448831e-1 1.773691354103e-1 5.061580153384e-1 4.601471237992e-2 3.333923236875e-2 2.732741538227e-3 3.400674657303e-2 4.900838752130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996027636269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783181798063e-1 5.181876432576e-1 4.397776494135e-1 7.551974402482e-1 4.573264235292e-1 5.042014070335e-1 1.784730319798e-1 5.008865817740e-1 4.579091812184e-2 3.348187220556e-2 3.448866598980e-3 3.263439966065e-2 4.830322263985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015446901207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986250071824e-1 5.080860026227e-1 4.618992419281e-1 7.525715578906e-1 4.569917305471e-1 5.092882170921e-1 1.832343498835e-1 4.818317553001e-1 4.988082820600e-2 3.516557852344e-2 5.185182141064e-3 2.757197288838e-2 4.511547700122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037547424056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113616711072e-1 5.040344956506e-1 4.738424863371e-1 7.602785031721e-1 4.950557387139e-1 4.942661147867e-1 1.843248689382e-1 4.535293905637e-1 4.866389094427e-2 2.951790494711e-2 1.222516914808e-2 2.454962548887e-2 4.589756425835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975603632471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945616375850e-1 5.881799043608e-1 4.098324044381e-1 5.560417907367e-1 3.959177194262e-1 5.108262816751e-1 2.873644501761e-1 5.561164770412e-1 5.072509451646e-2 4.511371590341e-2 6.935702639527e-2 6.355743139898e-2 4.800969881776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996174203904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973056125450e-1 5.837544317096e-1 3.801462349399e-1 6.029572636330e-1 4.039927294024e-1 5.115301827566e-1 2.887061231190e-1 5.428132622678e-1 5.989098873353e-2 6.427803982869e-2 5.248233183994e-2 5.881462699256e-2 4.950237613550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024339960435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006648878202e-1 5.062825046831e-1 4.611681589355e-1 7.579747014580e-1 4.553155404484e-1 5.063799859274e-1 1.798310448328e-1 4.915029368271e-1 4.975112323884e-2 3.451358993838e-2 3.642475168871e-3 2.996000237746e-2 4.735300877918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989616956191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993600571449e-1 5.807798130072e-1 4.031845367639e-1 5.972003117417e-1 3.786529560504e-1 5.350437295457e-1 2.943806299194e-1 5.224466981501e-1 5.237095518653e-2 5.575432560269e-2 5.688228164571e-2 5.940954178470e-2 5.415111964763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979680644883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886744336245e-1 5.881226859750e-1 3.846870070346e-1 5.532734052584e-1 4.209683658053e-1 5.435082353935e-1 3.061307895918e-1 5.092255747099e-1 4.678121763688e-2 6.407477156057e-2 6.916481119888e-2 5.167113883276e-2 5.339820826042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020264678801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006370934678e-1 5.051835874261e-1 4.662042715262e-1 7.651914750202e-1 4.525860229953e-1 4.768370333937e-1 1.807661425665e-1 5.102154480303e-1 4.615809041902e-2 2.665574877183e-2 5.485544341360e-3 3.534957901028e-2 4.899464183207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994382146384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785942392697e-1 5.175664888298e-1 4.571318401967e-1 7.527377166094e-1 4.417343839466e-1 4.940784097712e-1 1.813480880196e-1 5.063465994652e-1 4.755611477345e-2 3.062745362767e-2 3.720255902778e-3 3.639452638864e-2 4.654602958354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978837121032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879670692696e-1 5.895951820898e-1 3.862623675072e-1 5.600095657312e-1 4.179785269202e-1 5.472823257487e-1 2.939697795768e-1 5.167070149020e-1 4.711281425716e-2 6.094071679745e-2 6.739398779961e-2 5.018990484287e-2 5.342786558961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998048192735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.035334485799e-1 5.786660988637e-1 4.014810766267e-1 5.977401240566e-1 3.961388349862e-1 5.315681823934e-1 2.937808721521e-1 5.134712792270e-1 5.151881207782e-2 5.813170257355e-2 5.815811946189e-2 5.891877499567e-2 5.494086674029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019018272786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020468405705e-1 5.036256417712e-1 4.948494710871e-1 7.522923673635e-1 4.506482295983e-1 4.491902637098e-1 1.925361576568e-1 5.133003434267e-1 4.514932691914e-2 2.442384005937e-2 8.005765883662e-3 3.548806654169e-2 4.746195819823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995229682839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860149834146e-1 5.151735756141e-1 4.525161131120e-1 7.531090914887e-1 4.500835589135e-1 4.939367660138e-1 1.788751791031e-1 5.028832813036e-1 4.676613497869e-2 3.167493210849e-2 3.823923540888e-3 3.346999747593e-2 4.690214577137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974978475089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846797787187e-1 5.920416272557e-1 4.013227911672e-1 5.576990746901e-1 3.951370548261e-1 5.402164986332e-1 2.984201123496e-1 5.265138859427e-1 4.817858608378e-2 5.794228239437e-2 6.801858444923e-2 5.327512455663e-2 5.153307402200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027746803640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044843332667e-1 5.072762372447e-1 4.371973729529e-1 7.684732623634e-1 5.086708272700e-1 5.163329412788e-1 1.755605028745e-1 4.499741371900e-1 4.855994210562e-2 3.157036005865e-2 1.011151748761e-2 2.339601820760e-2 4.613935133994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994782815366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784013267302e-1 5.174591699899e-1 4.555721019284e-1 7.462303416594e-1 4.407523436154e-1 5.053720993388e-1 1.864529025615e-1 4.982016842836e-1 4.967169819654e-2 3.557919665646e-2 3.290746999840e-3 3.245322516624e-2 4.534597823977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990577893320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776896992922e-1 5.189177572750e-1 4.485906936440e-1 7.507150314339e-1 4.437348332764e-1 5.031779848880e-1 1.787291986930e-1 5.053497280392e-1 4.756791619992e-2 3.322262022289e-2 3.280642160775e-3 3.313212176810e-2 4.646966642652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034190647221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186340294910e-1 4.966895964527e-1 4.755702525892e-1 7.458959491101e-1 4.838499340300e-1 4.856311491733e-1 2.037497606525e-1 4.646118663467e-1 4.784663833430e-2 2.608037697550e-2 1.349394465775e-2 2.769218040466e-2 4.444496900360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983982633199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826513836048e-1 5.886349318195e-1 3.913969867177e-1 5.845147370465e-1 3.940368877495e-1 5.364599883961e-1 3.024679538054e-1 5.155799102715e-1 5.060155871136e-2 6.226974177966e-2 5.883732808836e-2 5.943246484342e-2 5.709876036575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021798557651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050433162311e-1 5.031683386423e-1 4.747532371159e-1 7.581873338290e-1 4.590843991551e-1 4.674699639353e-1 1.865022518793e-1 5.054733175173e-1 4.570243631624e-2 2.639403511720e-2 6.320079199163e-3 3.521535218562e-2 4.848449652716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017894139522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981873166651e-1 5.057791903013e-1 4.684275816545e-1 7.529490765011e-1 4.501665596525e-1 4.906593315667e-1 1.951465578996e-1 4.944413497107e-1 4.781702815396e-2 3.031752710946e-2 6.890540932072e-3 3.136824004756e-2 4.574383932775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010680132330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931221766785e-1 5.090113282139e-1 4.605074389612e-1 7.512551715356e-1 4.453665918671e-1 4.941432142379e-1 1.964723189497e-1 4.972473852248e-1 4.798244303423e-2 3.038162458769e-2 7.496906490318e-3 3.152624958000e-2 4.616728296861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994429544127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985732466603e-1 5.791095239447e-1 4.011528819740e-1 5.904150699242e-1 4.008931079621e-1 4.718689465395e-1 2.999089673446e-1 5.642511875109e-1 5.420482457606e-2 5.084778644000e-2 6.503440831717e-2 6.604812551006e-2 5.212146742300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995926456047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.080859237099e-1 5.754678912024e-1 4.030111589224e-1 5.990079073985e-1 4.070688010387e-1 4.681713985751e-1 2.960704668360e-1 5.546252798611e-1 5.494506678884e-2 5.208021226985e-2 6.255268586533e-2 6.397498836430e-2 5.086467521413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008852464896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922005298957e-1 5.094145910886e-1 4.583731515746e-1 7.519280895310e-1 4.438851324495e-1 4.970648708632e-1 1.957986321400e-1 4.959137833454e-1 4.859525984638e-2 3.209420424583e-2 6.528150493349e-3 3.121573662919e-2 4.584033279339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014024482046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892490841346e-1 5.128819043816e-1 4.664365455144e-1 7.539883535886e-1 4.431216454474e-1 4.801479418000e-1 1.848833749323e-1 5.210698601675e-1 4.606776414541e-2 2.619179511093e-2 5.306939057694e-3 3.572412889813e-2 4.895514486714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999338030109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767899828364e-1 5.196571881812e-1 4.328099001455e-1 7.575996137860e-1 4.498481004194e-1 5.103888107943e-1 1.790075477616e-1 5.057803200150e-1 4.711984605593e-2 3.414466516241e-2 2.729974799445e-3 3.497970431158e-2 4.848237584047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994893758107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765205120518e-1 5.201403856864e-1 4.457353855135e-1 7.534739915907e-1 4.456369602609e-1 4.997841888620e-1 1.800598357106e-1 5.064882255238e-1 4.665658257036e-2 3.377787211762e-2 3.349239875394e-3 3.481785041727e-2 4.845272792686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017036832020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963226200624e-1 5.075875475559e-1 4.655381280686e-1 7.622616601371e-1 4.456893005908e-1 4.801374975367e-1 1.815897340381e-1 5.163387965703e-1 4.603974359007e-2 2.664388212745e-2 4.988624986778e-3 3.512431163980e-2 4.877498511546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995259471296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753524788165e-1 5.207663082167e-1 4.459950309967e-1 7.516633181514e-1 4.438692074849e-1 5.085172174424e-1 1.787672645610e-1 5.050853257709e-1 4.837415280762e-2 3.420033183497e-2 2.441885910448e-3 3.333952271027e-2 4.688742659215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993520452976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762877594090e-1 5.195124318991e-1 4.464037821421e-1 7.513247621531e-1 4.385366607674e-1 5.033021121197e-1 1.802387379438e-1 5.129029985353e-1 4.755051550537e-2 3.329451167395e-2 2.886378811582e-3 3.380852459784e-2 4.747127741762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997314629941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790868456853e-1 5.172762774783e-1 4.487907442043e-1 7.624090033365e-1 4.427709727954e-1 5.010016678021e-1 1.745111272489e-1 5.071192863937e-1 4.696469713514e-2 3.306552199271e-2 2.192903841299e-3 3.469645429918e-2 4.742912772848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997557912669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822111427201e-1 5.168083338944e-1 4.459268285535e-1 7.627944813463e-1 4.442613266107e-1 5.050212889518e-1 1.701348015681e-1 5.071302352600e-1 4.674468403843e-2 3.258630717234e-2 1.654034209165e-3 3.437339777870e-2 4.791105056529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020608626835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984215219879e-1 5.059734365804e-1 4.669868137646e-1 7.622268989316e-1 4.556172561531e-1 5.016632901083e-1 1.812143598055e-1 4.842918339465e-1 4.974221610819e-2 3.472045243986e-2 5.424066037715e-3 2.869513371938e-2 4.563134725176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993581765223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766813574300e-1 5.186185063454e-1 4.360491628841e-1 7.529604294851e-1 4.538426540096e-1 5.118400034134e-1 1.809770407510e-1 4.979149379469e-1 4.711112685991e-2 3.571157587127e-2 3.052861771067e-3 3.150294178532e-2 4.731916666949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016960916499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996331262575e-1 5.055378666199e-1 4.545164069821e-1 7.487212789353e-1 4.813752175088e-1 5.063650140444e-1 1.925084923665e-1 4.671174110804e-1 4.748691255362e-2 3.287486688931e-2 7.393209038520e-3 2.767161362995e-2 4.575950059245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997190499497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032934536627e-1 5.785852526615e-1 3.923426454184e-1 6.107306160581e-1 3.948499883534e-1 5.061357718959e-1 2.907855611681e-1 5.396704147376e-1 6.027299598820e-2 6.441291450769e-2 5.222387001767e-2 5.379683553551e-2 5.009017949198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015762668320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942761989776e-1 5.104695413901e-1 4.655030862767e-1 7.488278379579e-1 4.659223263919e-1 4.994250263625e-1 1.888688102910e-1 4.802893378701e-1 4.797366887041e-2 3.370350671385e-2 7.111648128981e-3 2.703851340616e-2 4.635316568286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982744102569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934407480774e-1 5.848897416010e-1 4.130531877834e-1 5.695595288578e-1 3.961398932986e-1 5.033583380843e-1 2.936551208302e-1 5.493768248925e-1 5.332969236973e-2 5.111688102772e-2 6.513285319935e-2 6.308187028660e-2 4.660942226044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996829775274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049538840430e-1 5.779224265480e-1 4.072310281910e-1 5.957263367570e-1 3.970119458588e-1 5.056918054760e-1 2.918815670450e-1 5.372191239778e-1 5.701862210343e-2 5.928178148733e-2 5.840114775519e-2 5.639699961242e-2 4.809310641946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017694269286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001207730678e-1 5.044410364591e-1 4.600401762342e-1 7.488960891073e-1 4.870102687437e-1 5.005741973356e-1 1.949449975749e-1 4.612599741741e-1 4.708472990535e-2 3.225870113428e-2 8.536389552666e-3 2.734770774173e-2 4.517922825570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994515856330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830336394077e-1 5.165751603252e-1 4.511317936185e-1 7.582965419940e-1 4.450141829969e-1 5.001900917965e-1 1.739582618244e-1 5.056825112827e-1 4.716439620424e-2 3.142885182782e-2 2.675205896539e-3 3.225976814721e-2 4.710545100879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993081861850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787660636497e-1 5.180775998216e-1 4.379022241472e-1 7.519828148311e-1 4.508139656058e-1 5.069951834131e-1 1.815118243899e-1 5.033823283039e-1 4.605332673593e-2 3.298477646178e-2 3.258420025357e-3 3.278942176155e-2 4.856391270256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994550129846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812302446342e-1 5.179181576260e-1 4.416203885599e-1 7.518416281213e-1 4.547432379438e-1 5.038422704708e-1 1.781893861272e-1 5.013656802758e-1 4.573652335323e-2 3.334771807485e-2 3.398222306472e-3 3.261548749203e-2 4.870118486048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994582993837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802536963580e-1 5.175464460307e-1 4.495861981937e-1 7.564265837485e-1 4.437386238088e-1 5.057026441768e-1 1.759259384245e-1 5.012688148055e-1 4.814858229655e-2 3.365959157693e-2 2.662075423578e-3 3.314471922102e-2 4.651907977242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994872241482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827180135163e-1 5.165344203891e-1 4.502386980478e-1 7.616786871822e-1 4.466130080697e-1 4.972258050365e-1 1.722307641223e-1 5.062919431693e-1 4.654654945694e-2 3.217379750454e-2 2.234100989535e-3 3.261866285650e-2 4.776779114159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995364437916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813644866630e-1 5.172103353571e-1 4.457219826873e-1 7.605323907411e-1 4.487137102689e-1 5.059680018476e-1 1.720192304315e-1 5.029268951127e-1 4.744697224542e-2 3.231945866604e-2 1.733915329553e-3 3.218768397173e-2 4.721937459375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994871961537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817352516512e-1 5.163634729000e-1 4.492355175864e-1 7.576766107814e-1 4.473084288423e-1 5.021701922610e-1 1.766477833710e-1 5.006659800272e-1 4.765912099955e-2 3.272661755877e-2 2.585427492165e-3 3.356004559534e-2 4.653751247111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018758714735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002702845873e-1 5.064779463493e-1 4.781604220255e-1 7.569643316760e-1 4.508763135375e-1 4.667588837178e-1 1.840343568872e-1 5.133229032061e-1 4.535412519114e-2 2.534932319633e-2 5.711523420692e-3 3.649953446121e-2 4.897876647853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997218815164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780794048462e-1 5.186681264016e-1 4.435788074089e-1 7.554400407083e-1 4.482608284332e-1 5.071499705481e-1 1.785308113031e-1 5.028060700905e-1 4.821109088606e-2 3.364283981524e-2 2.650536282716e-3 3.361495239015e-2 4.658533604979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995183486540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804250564742e-1 5.173303450473e-1 4.494411964867e-1 7.574006323886e-1 4.434709523638e-1 5.025397081250e-1 1.767658996249e-1 5.038305708325e-1 4.793222746495e-2 3.363028231190e-2 2.648859886521e-3 3.314802423753e-2 4.661973129673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019179533715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995274955553e-1 5.066014246294e-1 4.524528053743e-1 7.561083382736e-1 4.827289464660e-1 5.003598434811e-1 1.863497214241e-1 4.736597564688e-1 4.708855000151e-2 3.334528373252e-2 6.312935283973e-3 2.785096867781e-2 4.679346434662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994612084711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984424797037e-1 5.830959031692e-1 3.913904166830e-1 5.890956779423e-1 4.104539415781e-1 5.367593896141e-1 2.920729826726e-1 5.098762132459e-1 4.922022535159e-2 6.307458052757e-2 5.964427521052e-2 5.615018758256e-2 5.533581142945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997267917743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756325154750e-1 5.198644944004e-1 4.496130117671e-1 7.578324118362e-1 4.445629200744e-1 4.987055688140e-1 1.799542578612e-1 5.047838892538e-1 4.758081785172e-2 3.400486601015e-2 2.421811838204e-3 3.515181184708e-2 4.715954071386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007586347964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895444600982e-1 5.135416991661e-1 4.730638940641e-1 7.530985202865e-1 4.411837546483e-1 4.686608933207e-1 1.844170545587e-1 5.224499255144e-1 4.578021091833e-2 2.520019271671e-2 6.147771333981e-3 3.550720410186e-2 4.899076723646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975314408135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937850573491e-1 5.870025520399e-1 3.992571568782e-1 5.775433557410e-1 3.849358580038e-1 5.436525014782e-1 2.846269885851e-1 5.261358244846e-1 5.040548507781e-2 5.607279057872e-2 6.293970892149e-2 5.772271400175e-2 5.123441499547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036162973852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.178623037962e-1 4.963828444481e-1 4.742281383071e-1 7.689521727961e-1 4.719775233124e-1 4.694287824606e-1 1.833218397088e-1 4.941221324908e-1 4.611857207255e-2 2.678373408092e-2 9.435703923268e-3 2.926480736036e-2 4.828441909517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021716949670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946604089367e-1 5.095048293494e-1 4.494978698692e-1 7.697914367095e-1 4.711128388252e-1 4.986590047415e-1 1.753139478896e-1 4.875303189964e-1 4.716408042897e-2 3.643083176866e-2 5.170841720317e-3 2.892004401535e-2 4.796049641899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006382763989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829439528943e-1 5.140309013085e-1 4.446320115555e-1 7.751008302578e-1 4.538513267215e-1 4.993564837711e-1 1.717753584176e-1 4.988728034065e-1 4.663640915197e-2 3.427650411072e-2 1.662545160796e-3 3.559647409574e-2 4.764716313758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000125018299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795473020385e-1 5.165985539323e-1 4.481669059162e-1 7.517320672568e-1 4.551641745519e-1 4.980505122356e-1 1.841196364759e-1 4.987813423998e-1 4.665252524205e-2 3.512797970561e-2 3.355203673611e-3 3.548682701884e-2 4.734198785159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992461429331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782090011714e-1 5.195223530293e-1 4.463110896949e-1 7.514266185759e-1 4.434956475769e-1 5.083711474879e-1 1.789343548719e-1 5.004308113078e-1 4.921124476445e-2 3.379474327336e-2 2.493896044095e-3 3.415153496437e-2 4.610898656850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985731372610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886652210284e-1 5.867994534435e-1 3.844832814580e-1 5.939455430181e-1 3.890566765369e-1 5.476511135641e-1 2.891413647056e-1 5.224630100410e-1 5.080298349022e-2 6.168483524742e-2 5.849618371546e-2 5.721678259155e-2 5.532492376959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980530779192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954997935899e-1 5.854451819817e-1 3.935038022834e-1 5.766357844185e-1 3.956270086260e-1 5.443376734479e-1 2.897845597840e-1 5.204725108937e-1 4.994223759528e-2 5.842662568324e-2 6.474410260393e-2 5.467400225910e-2 5.143749602557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014199777024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934220932184e-1 5.106494400279e-1 4.741343765201e-1 7.609591518348e-1 4.465960566698e-1 4.674419516937e-1 1.820388097321e-1 5.179988338909e-1 4.604639540316e-2 2.523919589820e-2 5.689161813871e-3 3.524611983178e-2 4.873819048919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996571925053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798809164100e-1 5.174547436139e-1 4.486866260704e-1 7.549114483632e-1 4.480536137245e-1 5.028764663427e-1 1.782783394178e-1 5.026277638201e-1 4.776955082423e-2 3.300898809127e-2 2.596185511099e-3 3.382359724654e-2 4.660368561752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997519956276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793096495100e-1 5.182073405457e-1 4.413228879654e-1 7.570622467637e-1 4.437623988041e-1 5.079496464639e-1 1.762758333548e-1 5.098259645508e-1 4.710795368935e-2 3.288319850863e-2 1.999197925792e-3 3.352324385651e-2 4.829039433706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010957831579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914094601680e-1 5.109565279259e-1 4.421577064136e-1 7.533786656668e-1 4.697112996913e-1 5.120891973855e-1 1.846504010535e-1 4.852727937626e-1 4.786989598127e-2 3.316696980772e-2 5.291935316432e-3 2.801886258002e-2 4.698411582647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994901365658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805245042922e-1 5.176734965982e-1 4.507916589753e-1 7.551601937591e-1 4.407600193419e-1 5.057032186039e-1 1.763475036350e-1 5.037899573774e-1 4.829988806573e-2 3.343173016659e-2 2.803306239556e-3 3.319108810747e-2 4.642480049598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994443117116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825479109600e-1 5.170861420123e-1 4.424350890565e-1 7.501767734894e-1 4.555466173505e-1 5.017772314594e-1 1.804242976508e-1 5.011418824779e-1 4.545482503303e-2 3.289257164100e-2 3.830250175901e-3 3.253599208621e-2 4.859353372334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979123510611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952248697324e-1 5.848790381869e-1 4.322899693046e-1 5.513371718539e-1 3.901769959378e-1 4.932701117640e-1 2.981653944451e-1 5.558936585440e-1 5.028933956758e-2 4.421237269520e-2 7.225835278227e-2 6.462621417552e-2 4.650002162198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017779824720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948209635072e-1 5.105145299338e-1 4.659490039415e-1 7.543799759654e-1 4.687523571386e-1 4.965094140724e-1 1.856926122383e-1 4.798390149550e-1 4.740545952205e-2 3.209651031046e-2 7.277813338996e-3 2.790610460861e-2 4.663606518735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998605233839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768589120139e-1 5.195702369800e-1 4.454515327368e-1 7.595102718892e-1 4.449371923831e-1 5.056463138853e-1 1.751656262980e-1 5.071707176330e-1 4.767646755150e-2 3.449244120968e-2 1.868837656622e-3 3.264688973061e-2 4.760979387157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001797622407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814460317721e-1 5.155421521426e-1 4.513648548237e-1 7.626189995035e-1 4.434105618556e-1 5.018903843997e-1 1.781718495871e-1 5.028622585699e-1 4.787141532502e-2 3.463926624019e-2 2.769068605014e-3 3.296673052058e-2 4.624404906191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995596091572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788001311074e-1 5.176636542833e-1 4.412291892892e-1 7.533915627120e-1 4.532545341533e-1 5.079827999577e-1 1.805493089114e-1 4.971048331298e-1 4.747813447704e-2 3.554707278387e-2 3.254383003925e-3 3.246748338276e-2 4.687300438017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019426621230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971633477996e-1 5.066291636563e-1 4.650744523024e-1 7.687616710265e-1 4.505732036023e-1 5.016790448488e-1 1.783985119907e-1 4.880430492868e-1 4.941907813373e-2 3.331487128807e-2 5.690273997168e-3 2.898579079597e-2 4.569416250124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002398506264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832639304692e-1 5.159451384979e-1 4.526217898979e-1 7.632446821371e-1 4.407649703138e-1 5.066023558148e-1 1.718746760919e-1 5.021338378002e-1 4.947835721169e-2 3.666047905012e-2 1.719533121891e-3 3.268606645243e-2 4.540268940487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997400433394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765093018189e-1 5.191518684488e-1 4.471647574045e-1 7.579103247474e-1 4.473783866423e-1 5.013016132043e-1 1.759758603034e-1 5.067440810866e-1 4.686423776452e-2 3.542284676699e-2 2.375841655367e-3 3.286492370617e-2 4.773638984500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015266790663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917246748365e-1 5.110742514712e-1 4.466573342405e-1 7.569028673638e-1 4.771414536712e-1 5.083990369157e-1 1.829545762600e-1 4.787197422230e-1 4.779461616814e-2 3.379602776969e-2 5.778382652487e-3 2.722105364170e-2 4.710277344900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998758588405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814660747929e-1 5.169733887673e-1 4.438444644094e-1 7.626501650261e-1 4.493009804432e-1 5.033303036300e-1 1.738735022960e-1 5.037226948510e-1 4.671056521739e-2 3.352761902676e-2 1.930303071056e-3 3.335715150440e-2 4.807137536976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998222001049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818682356309e-1 5.160582471716e-1 4.436135216681e-1 7.630712532685e-1 4.506209086855e-1 5.035336933250e-1 1.729019374292e-1 5.038820340594e-1 4.679473203920e-2 3.316756248491e-2 2.075703862917e-3 3.310891525466e-2 4.752525616955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998286453233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801360916049e-1 5.171406499657e-1 4.460475988335e-1 7.555249652722e-1 4.416978627946e-1 5.047296133363e-1 1.795085523141e-1 5.095455082136e-1 4.761693307965e-2 3.195462356502e-2 2.641804178040e-3 3.451322997678e-2 4.722902009872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987683835391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929780001697e-1 5.858032052531e-1 3.976517458718e-1 5.949536002104e-1 3.824646154132e-1 5.398811195408e-1 2.877822605306e-1 5.236641421241e-1 5.140348982872e-2 5.876067624377e-2 5.758873969898e-2 6.050447815757e-2 5.424776234820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975449778550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935475945549e-1 5.869404279865e-1 3.788856485720e-1 5.796584988302e-1 4.009560886731e-1 5.521635724886e-1 2.837698510883e-1 5.225468339908e-1 4.838803167030e-2 6.094686122115e-2 6.416811080005e-2 5.080159688410e-2 5.267666179041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015108320916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917797978138e-1 5.103238478356e-1 4.630159520113e-1 7.681725692494e-1 4.491179358966e-1 4.795105807434e-1 1.760442504059e-1 5.162946906385e-1 4.642864195043e-2 2.641678970819e-2 4.181516464691e-3 3.440097765087e-2 4.942077054707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996266823241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773476282915e-1 5.187134611716e-1 4.521856579589e-1 7.531277929099e-1 4.440361233831e-1 4.978596435357e-1 1.798857725259e-1 5.067939470740e-1 4.731847367300e-2 3.472571608311e-2 2.855486438561e-3 3.447908247075e-2 4.693803772539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022243716463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010143336935e-1 5.055138029364e-1 4.621063851524e-1 7.663138722579e-1 4.569598503547e-1 4.795778911928e-1 1.762076018483e-1 5.109711840861e-1 4.624537812495e-2 2.682961067808e-2 3.800189872746e-3 3.676959139405e-2 4.993402487142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015810492654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974798937127e-1 5.081185051809e-1 4.430189332779e-1 7.666778921861e-1 4.685868786717e-1 5.101133161587e-1 1.751299616982e-1 4.846615595171e-1 4.878648060439e-2 3.338446064342e-2 3.546463260663e-3 2.938170950349e-2 4.692443823831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998134295398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793234040961e-1 5.174458206006e-1 4.502886040614e-1 7.617065917362e-1 4.393834942146e-1 5.046630458943e-1 1.760975500659e-1 5.052101841449e-1 4.843955448887e-2 3.425985933120e-2 2.152268059943e-3 3.294446087279e-2 4.621945783157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997792412255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792847273015e-1 5.177764192093e-1 4.406986425561e-1 7.628781717799e-1 4.482989839176e-1 5.047441808848e-1 1.722830797605e-1 5.079553244343e-1 4.675036556707e-2 3.453158485972e-2 1.715223419808e-3 3.271673302996e-2 4.815897553455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986374744088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859637193306e-1 5.864186294536e-1 4.051627230593e-1 5.908506727107e-1 3.835784158252e-1 5.321780035093e-1 2.977901813111e-1 5.193505549225e-1 5.208778217983e-2 5.929200934525e-2 5.794700815337e-2 6.116863029812e-2 5.458641398918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014011242540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974134119861e-1 5.073933276315e-1 4.512715921829e-1 7.556109495172e-1 4.671914727294e-1 5.022866158029e-1 1.834689292602e-1 4.868227232732e-1 4.735316143334e-2 3.282681308836e-2 5.121030649211e-3 2.965460825988e-2 4.759660672632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992663082590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774212965941e-1 5.193915666843e-1 4.415994888568e-1 7.536522399995e-1 4.451272403619e-1 5.084966137209e-1 1.786078105387e-1 5.051663913070e-1 4.800040076497e-2 3.319802275362e-2 2.659279754329e-3 3.263235782132e-2 4.671037343214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993005333379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764416483055e-1 5.188269116602e-1 4.508757273060e-1 7.530866009699e-1 4.356786973058e-1 5.012568671585e-1 1.806959222528e-1 5.127676201403e-1 4.782053477182e-2 3.231655336931e-2 2.776415123299e-3 3.358634720850e-2 4.687548780684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017118932117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962539993010e-1 5.081897338161e-1 4.471090460212e-1 7.512087222166e-1 4.816648907373e-1 5.064984965316e-1 1.901513596628e-1 4.746340298076e-1 4.705633404795e-2 3.376464451091e-2 7.314225531943e-3 2.639795470645e-2 4.687549522517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975418140449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904493247058e-1 5.867040817249e-1 3.822306020617e-1 5.652527802488e-1 4.140722007958e-1 5.482651060755e-1 2.973221038084e-1 5.129299318780e-1 4.791077341172e-2 6.132005871123e-2 6.777914620053e-2 5.001672424031e-2 5.116530658623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014977236288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929857023455e-1 5.103037076929e-1 4.630329024961e-1 7.606937591799e-1 4.446059733640e-1 4.819101846513e-1 1.789300846165e-1 5.202426291335e-1 4.660484835185e-2 2.629434701121e-2 4.703386561456e-3 3.568290661942e-2 4.898680426405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997618114554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791255387965e-1 5.184317206998e-1 4.439798211911e-1 7.559434006544e-1 4.426871718559e-1 5.064713778490e-1 1.797145061150e-1 5.049371963810e-1 4.811397718768e-2 3.329905948008e-2 2.846237127921e-3 3.500061618423e-2 4.706749103098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994469313867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789602357773e-1 5.184896487698e-1 4.459275565430e-1 7.606638706138e-1 4.478615227938e-1 5.057382268779e-1 1.723605285318e-1 5.032455547032e-1 4.746624347082e-2 3.223197835822e-2 1.899177947497e-3 3.253041702895e-2 4.709435245110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999607401711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810691954996e-1 5.169363215860e-1 4.501457301147e-1 7.569382790044e-1 4.474488803081e-1 4.993467446822e-1 1.795582443007e-1 5.045276598542e-1 4.669166838837e-2 3.252918332115e-2 3.041468892550e-3 3.357684877669e-2 4.779717698253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999054886032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824689797635e-1 5.156597181721e-1 4.546678140104e-1 7.546350098265e-1 4.437031634501e-1 4.949974709208e-1 1.806393800125e-1 5.069701863418e-1 4.722108807457e-2 3.229081328334e-2 3.788724658662e-3 3.503196922908e-2 4.698056828905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017851156997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991764083109e-1 5.060993247033e-1 4.875199034132e-1 7.488533367712e-1 4.498007659209e-1 4.566684976934e-1 1.921044234152e-1 5.164455069825e-1 4.495361165364e-2 2.448121225922e-2 7.655163401985e-3 3.614118960709e-2 4.795181286420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992941789137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804180480204e-1 5.179513231610e-1 4.403066688422e-1 7.500993283844e-1 4.491478985880e-1 5.039452109868e-1 1.795874922544e-1 5.065541354924e-1 4.602663871907e-2 3.272543607898e-2 2.987534206775e-3 3.420561642910e-2 4.898645797305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995304216384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806864527650e-1 5.175806106911e-1 4.485387413431e-1 7.604294905321e-1 4.442668242660e-1 5.038583161007e-1 1.722655782308e-1 5.058890184297e-1 4.773374488233e-2 3.214051476168e-2 2.111560257536e-3 3.288362817664e-2 4.691973594692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997953540716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828566558786e-1 5.154734928188e-1 4.534658142885e-1 7.580207773678e-1 4.481661509314e-1 4.981427682035e-1 1.778381808928e-1 5.006843548805e-1 4.758667446922e-2 3.181464463952e-2 3.333687715162e-3 3.429385313224e-2 4.627648549789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997564950680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820708193430e-1 5.164202099388e-1 4.462808009089e-1 7.577085685509e-1 4.464434348733e-1 5.023695511758e-1 1.774462436412e-1 5.065606166059e-1 4.702971791487e-2 3.149381589868e-2 3.228356134410e-3 3.318989168370e-2 4.732292401066e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994223700077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208231508599e0 4.041851792839e-1 1.169732111282e0 1.139668180187e0 1.872064896304e0 1.442593799657e-1 7.690110519260e-2 -6.878534593326e-2 5.255910043579e-3 1.680070136134e-2 1.265523291503e-2 9.633356066922e-3 3.621484810136e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993728430358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216369256019e0 3.994176749915e-1 1.694565048314e0 1.129870297265e0 1.356850965141e0 -1.463810945945e-2 7.476575057128e-2 8.906799007093e-2 4.031161455543e-3 1.122304786695e-2 1.261130460323e-2 1.472980906839e-2 4.864234450818e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983225216609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200422568674e0 4.089901913379e-1 1.697679474365e0 1.128602764373e0 1.341790261914e0 -1.234554588377e-2 7.535820443187e-2 9.517002727167e-2 3.874916359545e-3 1.136491293584e-2 1.280674752712e-2 1.495050060099e-2 4.560192700796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991962305523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205906681439e0 4.056455074100e-1 1.163766679169e0 1.142207410927e0 1.871978862736e0 1.451739137760e-1 7.710256809285e-2 -6.777447545917e-2 5.108576028454e-3 1.723577539519e-2 1.242473893811e-2 9.761308279163e-3 3.424758791847e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992269272284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219843188374e0 3.980910899497e-1 1.691159893215e0 1.139217526848e0 1.344196197245e0 -1.307618352218e-2 7.552746644723e-2 9.006798024092e-2 4.017953889015e-3 1.114474763515e-2 1.257267565743e-2 1.474022827513e-2 4.766508028415e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988267373801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207699392678e0 4.041351269389e-1 1.692594703902e0 1.127480923299e0 1.348833209475e0 -1.133187149356e-2 7.632723903881e-2 9.460441335578e-2 4.188304980194e-3 1.122614782637e-2 1.289436066207e-2 1.478306725867e-2 4.832355879949e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995951985569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229229005510e0 3.934302374730e-1 1.171615963439e0 1.141671792413e0 1.867486026009e0 1.391173814792e-1 7.407707228182e-2 -6.754640023543e-2 5.047668668445e-3 1.633360265262e-2 1.262871374104e-2 9.100106444890e-3 3.760815692321e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991768390317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215696788916e0 4.021822572328e-1 1.658777836941e0 1.125268175404e0 1.391657034850e0 -4.540657781784e-3 7.662580584465e-2 7.811678036526e-2 3.745578839388e-3 1.150338407543e-2 1.245326040854e-2 1.548675553256e-2 4.795389689324e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948280377090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.154532981165e0 4.338916791572e-1 1.114741147806e0 1.115276871489e0 1.838327111373e0 1.942150227558e-1 8.837901195742e-2 -4.321966354492e-2 5.433414412553e-3 1.750855765234e-2 1.532929260448e-2 9.579573339693e-3 4.285376922858e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985102597685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204934290857e0 4.075209103813e-1 1.668335793274e0 1.123800846522e0 1.369750814666e0 -4.896803492926e-3 8.009073825940e-2 8.705398027531e-2 3.939208060718e-3 1.150527485781e-2 1.253366138184e-2 1.563551011878e-2 4.898372524004e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981806387832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205965731540e0 4.069544476041e-1 1.678369853888e0 1.118502571550e0 1.371297979572e0 -7.574115111647e-3 7.686763702877e-2 8.416967919448e-2 3.727641946202e-3 1.143652954071e-2 1.248548044212e-2 1.515000367964e-2 4.452946957234e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981515080480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199557550521e0 4.095274359558e-1 1.709894366229e0 1.115618878756e0 1.331033787471e0 -1.301137736575e-2 7.795277092478e-2 1.024533348544e-1 4.127062492126e-3 1.122615830346e-2 1.317036977752e-2 1.508017449068e-2 4.884568070659e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971401827628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189636632159e0 4.161139866649e-1 1.677701021723e0 1.116165074115e0 1.346895903554e0 -4.473068660257e-3 7.933368026305e-2 1.015592143044e-1 4.025665364114e-3 1.156000250260e-2 1.305241947067e-2 1.518266961579e-2 4.648626550380e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965381444868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175907315626e0 4.228275198013e-1 1.678419787140e0 1.112545296767e0 1.336221712791e0 -6.903576449570e-4 8.168736336886e-2 1.091773377318e-1 4.119058726879e-3 1.150911231620e-2 1.368912757765e-2 1.515561926786e-2 4.812551399092e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004451870408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238332885214e0 3.881493045736e-1 1.693261079468e0 1.150336103791e0 1.358048694856e0 -1.801395837190e-2 6.993390698920e-2 7.822805166234e-2 3.932612140492e-3 1.094558369635e-2 1.207670582043e-2 1.438176886043e-2 4.839131707637e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981812525387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205794608206e0 4.057786368537e-1 1.160179731950e0 1.127099805253e0 1.855143624885e0 1.568239463430e-1 7.919268972484e-2 -5.696174748024e-2 5.284287525053e-3 1.674757527092e-2 1.347113117185e-2 9.184431405438e-3 4.073804278103e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980419681436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201420241066e0 4.081815658159e-1 1.162939827821e0 1.131596950977e0 1.852676243957e0 1.571990466340e-1 7.742524409809e-2 -5.965137263779e-2 5.302407737176e-3 1.658304661912e-2 1.341569279188e-2 9.307568583285e-3 4.023217974120e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965565341066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175990520696e0 4.224248438317e-1 1.670360933437e0 1.124095259053e0 1.331050939759e0 1.893396315418e-3 8.102575157168e-2 1.092718724825e-1 4.245778118690e-3 1.160521497027e-2 1.362523050862e-2 1.513319052788e-2 4.842409794869e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.502552193950e-2" y3="-1.683799617254e-2" z3="3.556180016482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186676599724e0" y3="6.911475512034e-1" z3="-7.459115574997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152878522881e0" y3="2.136727741408e0" z3="-3.310126209495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.470789822064e-2" y3="2.887986811820e0" z3="6.061523039861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519529076754e0" y3="-5.657339744936e-3" z3="7.481025779285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273953842464e0" y3="6.817254241591e-1" z3="-2.161686463340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281013668671e0" y3="2.190861919059e0" z3="-1.357142694270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518066877998e0" y3="2.866402600472e0" z3="1.904038751733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955164203856e0" y3="1.863422389270e-2" z3="3.759849356723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712910803014e0" y3="7.209246065484e-1" z3="6.926661747331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690780238622e0" y3="2.142683949541e0" z3="3.333206600066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906999433607e0" y3="2.892400650051e0" z3="-1.834808858962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379768080202e0" y3="-1.116648094026e-2" z3="-4.631450892372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183774498255e0" y3="6.923262523821e-1" z3="-1.236322449981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209807045959e0" y3="2.145590272575e0" z3="-3.523170586437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404266220381e0" y3="2.878429821094e0" z3="2.714049017819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881365441037e0" y3="-1.643124407565e-2" z3="1.116339542421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650528248362e0" y3="6.861247159357e-1" z3="-2.244974274338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663145917461e0" y3="2.192460043135e0" z3="-1.000169744792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866210949091e0" y3="2.856250118365e0" z3="3.653087145962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230153167111e1" y3="-1.045162827339e-2" z3="2.002452068125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106663168746e1" y3="7.019794788642e-1" z3="2.156497303752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106624285104e1" y3="2.140877027222e0" z3="3.537993077305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227747219729e1" y3="2.862771946469e0" z3="3.994945089401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471810864528e1" y3="1.397885345826e-2" z3="-4.501196201969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351470852348e1" y3="6.931090179303e-1" z3="9.022201805052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347358294490e1" y3="2.151729591678e0" z3="-5.216266858269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474701309462e1" y3="2.901411907843e0" z3="-1.067717987585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724623399756e1" y3="-2.573316501185e-2" z3="-3.188633051605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594146641356e1" y3="7.392099111479e-1" z3="-3.851514290370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599703507260e1" y3="2.165894638639e0" z3="-1.212864354071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719589586619e1" y3="2.833472393103e0" z3="-5.397726531999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969759593882e1" y3="2.130522113292e-2" z3="2.899911512321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847131741750e1" y3="7.375168684978e-1" z3="-1.127209610329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842901359749e1" y3="2.114126652281e0" z3="-1.329292756272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966076838332e1" y3="2.875438144604e0" z3="-2.813498875461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467932681212e-2" y3="4.242296228082e0" z3="3.186200451682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234770346817e0" y3="4.954141572695e0" z3="3.403772868873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231269884060e0" y3="6.380977917496e0" z3="4.950206878656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.162289087715e-3" y3="7.090463776049e0" z3="5.204102187185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498070808322e0" y3="4.272625187413e0" z3="3.834487411998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255650089209e0" y3="4.975236262876e0" z3="4.463916381966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242412159622e0" y3="6.373612718644e0" z3="4.954292715097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474199315321e0" y3="7.110239883968e0" z3="3.792585212379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937030108941e0" y3="4.289040639649e0" z3="2.170712537312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720837782345e0" y3="4.981618321145e0" z3="3.888088820167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728536797416e0" y3="6.402941138060e0" z3="3.250490246042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925733952391e0" y3="7.072079556058e0" z3="7.930675657140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388682165018e0" y3="4.241112517128e0" z3="2.542575858849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152284137481e0" y3="4.964821962808e0" z3="2.490613588203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163001845069e0" y3="6.385338563198e0" z3="1.686079961368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389295452317e0" y3="7.050918048599e0" z3="6.630749865605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845130985836e0" y3="4.257449464352e0" z3="5.398619431962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614610847291e0" y3="4.957566512974e0" z3="4.274815842903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608852632477e0" y3="6.362002836094e0" z3="2.929033294923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849351700485e0" y3="7.050425447837e0" z3="2.501577601999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229697477973e1" y3="4.256982170185e0" z3="5.488021911661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107212017868e1" y3="4.971564576218e0" z3="6.244110788451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105498619296e1" y3="6.390258568278e0" z3="4.816573185715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230242797642e1" y3="7.116378608646e0" z3="3.973919760738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475745854714e1" y3="4.303527054436e0" z3="2.831380057911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354592432849e1" y3="4.983313781268e0" z3="4.838979311324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354063956640e1" y3="6.396628554048e0" z3="4.858596368269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476955377054e1" y3="7.095000927779e0" z3="3.478316923926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722078524918e1" y3="4.266541792327e0" z3="7.071526841757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598683485663e1" y3="4.985961536250e0" z3="2.039881327101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597607333625e1" y3="6.385934872358e0" z3="2.322538976039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718547712896e1" y3="7.123103061943e0" z3="-8.224016631363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967753239948e1" y3="4.270750768379e0" z3="1.322069185073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843641222493e1" y3="4.936776039587e0" z3="1.413034353046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848373549797e1" y3="6.380555245954e0" z3="-2.392582741023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968549306793e1" y3="7.104213664842e0" z3="3.469369156763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.965880488294e-2" y3="8.488617332332e0" z3="3.699448246192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229711132441e0" y3="9.218571828601e0" z3="3.501888803104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230354840614e0" y3="1.065227145103e1" z3="2.422003030083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.245661026791e-2" y3="1.137634803166e1" z3="6.797422643453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451268754713e0" y3="8.475569464372e0" z3="1.952409466089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199661411430e0" y3="9.169426169930e0" z3="1.585488118447e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220791409389e0" y3="1.064465515965e1" z3="-1.880286753915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489701125620e0" y3="1.135955149820e1" z3="2.922131511764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897551559754e0" y3="8.466011898748e0" z3="-3.528025119318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632716842235e0" y3="9.212962244917e0" z3="-2.323041493336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686225684593e0" y3="1.065724216717e1" z3="1.721371611393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913839940473e0" y3="1.133781353328e1" z3="1.691384531749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415161454645e0" y3="8.477108441960e0" z3="-2.455850675476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156135042364e0" y3="9.241804722351e0" z3="-3.790798913158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151121141418e0" y3="1.064819665707e1" z3="4.575691154881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360424383132e0" y3="1.131615349548e1" z3="2.269970016774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836652104228e0" y3="8.454146839448e0" z3="-1.650236046131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620515819843e0" y3="9.222130090104e0" z3="4.593639739531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611160462572e0" y3="1.059254142488e1" z3="1.608686959251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855321516575e0" y3="1.131113999507e1" z3="1.884757554152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232067503897e1" y3="8.451378452646e0" z3="3.982788747640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110878926678e1" y3="9.197565424621e0" z3="-2.882104354184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107936202896e1" y3="1.064376510129e1" z3="-8.969431899315e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228117396905e1" y3="1.134628360495e1" z3="7.423232174894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479323048347e1" y3="8.491788255376e0" z3="8.404642181267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355425556454e1" y3="9.126814968411e0" z3="-2.536943213193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353446465447e1" y3="1.069271365429e1" z3="-2.686219530591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477168288920e1" y3="1.137875833943e1" z3="1.129983144555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721308335990e1" y3="8.554885472000e0" z3="1.586094782159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598432097097e1" y3="9.233315826318e0" z3="6.747216205843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598443560841e1" y3="1.066275090038e1" z3="1.856051850725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722131885193e1" y3="1.133750934456e1" z3="1.113911418519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965965542284e1" y3="8.509872722700e0" z3="3.544026706845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842490013685e1" y3="9.227780096423e0" z3="2.721896701575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842552798675e1" y3="1.065331639535e1" z3="2.684718510401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966990254705e1" y3="1.136118637977e1" z3="2.670290503160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.159773505329e-3" y3="1.275568926361e1" z3="-1.128526216055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208398758386e0" y3="1.349657019731e1" z3="1.201378595895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228277915858e0" y3="1.490288651261e1" z3="2.458209804616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.660562431455e-2" y3="1.563252046410e1" z3="-3.495498050941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492915614272e0" y3="1.275448283465e1" z3="9.096730843338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258623805792e0" y3="1.344416692559e1" z3="-2.744886813208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280143213392e0" y3="1.491838913586e1" z3="-3.655071770018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489804566502e0" y3="1.562505209725e1" z3="7.046300395048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911497828391e0" y3="1.275094849491e1" z3="3.353407636342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690504510150e0" y3="1.346549617715e1" z3="2.439061793561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681855703544e0" y3="1.490345239512e1" z3="2.464812571498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914142358276e0" y3="1.560337106458e1" z3="3.389710265909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371873705318e0" y3="1.273912667535e1" z3="3.828542874528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147725383088e0" y3="1.345552090673e1" z3="4.062295433395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152623374767e0" y3="1.487465411591e1" z3="3.634992396985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380219400796e0" y3="1.554874774003e1" z3="2.340738736700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844952954076e0" y3="1.272204774546e1" z3="2.707645984387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599144308672e0" y3="1.344219836601e1" z3="3.240130894608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583555785600e0" y3="1.484371752060e1" z3="2.077619559178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804857946334e0" y3="1.556873556351e1" z3="-1.743232857961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229076201055e1" y3="1.273972677882e1" z3="2.852967039221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106217864322e1" y3="1.341601516925e1" z3="2.470793195088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109127909752e1" y3="1.482662195058e1" z3="-1.087851693868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233367726814e1" y3="1.556317249544e1" z3="3.022783460839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472708586670e1" y3="1.277583018311e1" z3="1.912578619434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352456581964e1" y3="1.346763650981e1" z3="2.893956373939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352077664406e1" y3="1.490294871077e1" z3="2.331056251048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476907199137e1" y3="1.563473272091e1" z3="3.027268044235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724786782291e1" y3="1.277832650932e1" z3="-9.142834599327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595886966880e1" y3="1.352592656151e1" z3="-2.324523918850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599334384520e1" y3="1.494391205581e1" z3="3.120487139287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721700953307e1" y3="1.562328150644e1" z3="3.669361957477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967900180654e1" y3="1.278624258642e1" z3="2.362379335781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847479350861e1" y3="1.350493514664e1" z3="2.016781746271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845978037338e1" y3="1.490207830887e1" z3="2.846768523329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968894258515e1" y3="1.561143050106e1" z3="2.253415366430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320702218743e-3" y3="1.709938906964e1" z3="-1.376483103227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231162177943e0" y3="1.776665065820e1" z3="2.655612812230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215236283884e0" y3="1.917755117700e1" z3="3.077026533759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.291571543429e-2" y3="1.987163541278e1" z3="2.201795372236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475695470277e0" y3="1.702692544001e1" z3="2.140363711207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269133602555e0" y3="1.776922610940e1" z3="1.364642738616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265935397047e0" y3="1.915176978802e1" z3="2.349595444524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506435372535e0" y3="1.986540438635e1" z3="2.495175338035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904169649067e0" y3="1.700598306417e1" z3="3.078153440796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705584773305e0" y3="1.773181449199e1" z3="3.437747249617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720874202803e0" y3="1.915925439764e1" z3="2.950707682254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947782603231e0" y3="1.987810602561e1" z3="1.943390202573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399840458173e0" y3="1.697793921634e1" z3="-9.847765368781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123862184832e0" y3="1.773034580350e1" z3="-1.830131320825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164592411965e0" y3="1.917682444455e1" z3="1.603363319917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384539884048e0" y3="1.985454995755e1" z3="9.679849990293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849539545725e0" y3="1.702905541481e1" z3="8.350251732318e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643619619706e0" y3="1.773282387152e1" z3="6.610052812491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630625025905e0" y3="1.913157712775e1" z3="9.528041253534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861566817038e0" y3="1.983220623549e1" z3="1.257450779292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230572999812e1" y3="1.698313165728e1" z3="-2.973025430157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106121783790e1" y3="1.771600185514e1" z3="-5.696997898435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108165033760e1" y3="1.911897522871e1" z3="6.823723307539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231156827545e1" y3="1.984799919080e1" z3="9.496017018760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479183245088e1" y3="1.703170302467e1" z3="2.269400899301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358776198360e1" y3="1.774104218877e1" z3="-1.859952612863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354304547629e1" y3="1.917959282540e1" z3="3.433255706045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475464688871e1" y3="1.987562943956e1" z3="4.098866589259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722543914016e1" y3="1.704104041318e1" z3="4.276492746407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599876539068e1" y3="1.774560476853e1" z3="3.251052332438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600349149883e1" y3="1.916077843595e1" z3="1.356484145569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721555086670e1" y3="1.983907532469e1" z3="8.606563730691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968559616016e1" y3="1.704762234764e1" z3="3.205535857226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845392670729e1" y3="1.775446395448e1" z3="4.118758669855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844679118982e1" y3="1.916518152827e1" z3="2.892281269501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967482241560e1" y3="1.988594237792e1" z3="2.359139270452e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.202626418577e-1" y3="1.652045754049e1" z3="-1.487072532823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677701942219e0" y3="1.731052084293e1" z3="-1.316624624000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305155020171e1" y3="1.734796450450e1" z3="-1.492744267939e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388979095253e0" y3="1.411847397984e1" z3="-1.572343647405e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041921599477e1" y3="1.509335746451e1" z3="-1.400190781628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658728268933e1" y3="1.322245688691e1" z3="-1.310235549363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.162296207924e0" y3="9.788629219462e0" z3="-1.356085505288e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892954452179e0" y3="8.888829817145e0" z3="-1.571718205885e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352220450962e1" y3="9.904681938775e0" z3="-1.468616370185e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114103619589e0" y3="8.762018051093e0" z3="-1.540894334301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043058213456e1" y3="8.731867030967e0" z3="-1.486834000770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788916488501e1" y3="6.762978649322e0" z3="-1.302868866219e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.772088491502e0" y3="2.608117492621e0" z3="-1.553041389718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490212635800e0" y3="2.635501863248e0" z3="-1.499949242997e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396228510755e1" y3="2.641840732203e0" z3="-1.339379293519e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300027350314e0" y3="1.482354498877e0" z3="-1.422389586140e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771502980136e0" y3="1.517981767772e0" z3="-1.402213760635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659879860738e1" y3="2.647778478375e-1" z3="-1.585312740249e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.015,-.0168,.0356;-1.1867,.6911,-.0746;-1.1529,2.1367,-.331;.0347,2.888,.0606;2.5195,-.0057,.0748;1.274,.6817,-.2162;1.281,2.1909,-.1357;2.5181,2.8664,.1904;4.9552,.0186,.0376;3.7129,.7209,.0069;3.6908,2.1427,.0333;4.907,2.8924,-.1835;7.3798,-.0112,-.0463;6.1838,.6923,-.1236;6.2098,2.1456,-.3523;7.4043,2.8784,.0271;9.8814,-.0164,.1116;8.6505,.6861,-.2245;8.6631,2.1925,-.1;9.8662,2.8563,.3653;12.3015,-.0105,.2002;11.0666,.702,.2156;11.0662,2.1409,.3538;12.2775,2.8628,.3995;14.7181,.014,-.045;13.5147,.6931,.0902;13.4736,2.1517,-.0522;14.747,2.9014,-.1068;17.2462,-.0257,-.3189;15.9415,.7392,-.3852;15.997,2.1659,-.1213;17.1959,2.8335,-.054;19.6976,.0213,.029;18.4713,.7375,-.1127;18.429,2.1141,-.1329;19.6608,2.8754,-.2813;.0147,4.2423,.3186;-1.2348,4.9541,.3404;-1.2313,6.381,.495;-.0022,7.0905,.5204;2.4981,4.2726,.3834;1.2557,4.9752,.4464;1.2424,6.3736,.4954;2.4742,7.1102,.3793;4.937,4.289,.2171;3.7208,4.9816,.3888;3.7285,6.4029,.325;4.9257,7.0721,.0793;7.3887,4.2411,.2543;6.1523,4.9648,.2491;6.163,6.3853,.1686;7.3893,7.0509,.0663;9.8451,4.2574,.5399;8.6146,4.9576,.4275;8.6089,6.362,.2929;9.8494,7.0504,.2502;12.297,4.257,.5488;11.0721,4.9716,.6244;11.055,6.3903,.4817;12.3024,7.1164,.3974;14.7575,4.3035,.2831;13.5459,4.9833,.4839;13.5406,6.3966,.4859;14.7696,7.095,.3478;17.2208,4.2665,.0707;15.9868,4.986,.204;15.9761,6.3859,.2323;17.1855,7.1231,-.0822;19.6775,4.2708,.1322;18.4364,4.9368,.1413;18.4837,6.3806,-.0239;19.6855,7.1042,.3469;-.0297,8.4886,.3699;-1.2297,9.2186,.3502;-1.2304,10.6523,.2422;-.0225,11.3763,.068;2.4513,8.4756,.1952;1.1997,9.1694,.0002;1.2208,10.6447,-.188;2.4897,11.3596,.0292;4.8976,8.466,-.3528;3.6327,9.213,-.2323;3.6862,10.6572,.0172;4.9138,11.3378,.1691;7.4152,8.4771,-.2456;6.1561,9.2418,-.3791;6.1511,10.6482,.0458;7.3604,11.3162,.227;9.8367,8.4541,-.165;8.6205,9.2221,.0459;8.6112,10.5925,.1609;9.8553,11.3111,.1885;12.3207,8.4514,.0398;11.1088,9.1976,-.2882;11.0794,10.6438,-.009;12.2812,11.3463,.0742;14.7932,8.4918,.084;13.5543,9.1268,-.2537;13.5345,10.6927,-.2686;14.7717,11.3788,.0113;17.2131,8.5549,.1586;15.9843,9.2333,.0675;15.9844,10.6628,.0186;17.2213,11.3375,.1114;19.6597,8.5099,.3544;18.4249,9.2278,.2722;18.4255,10.6533,.2685;19.6699,11.3612,.267;-.0082,12.7557,-.0113;-1.2084,13.4966,.1201;-1.2283,14.9029,.0246;-.0166,15.6325,-.3495;2.4929,12.7545,.091;1.2586,13.4442,-.2745;1.2801,14.9184,-.3655;2.4898,15.6251,.0705;4.9115,12.7509,.3353;3.6905,13.4655,.2439;3.6819,14.9035,.2465;4.9141,15.6034,.339;7.3719,12.7391,.3829;6.1477,13.4555,.4062;6.1526,14.8747,.3635;7.3802,15.5487,.2341;9.845,12.722,.2708;8.5991,13.4422,.324;8.5836,14.8437,.2078;9.8049,15.5687,-.1743;12.2908,12.7397,.2853;11.0622,13.416,.2471;11.0913,14.8266,-.1088;12.3337,15.5632,.0302;14.7271,12.7758,.1913;13.5246,13.4676,.2894;13.5208,14.9029,.2331;14.7691,15.6347,.3027;17.2479,12.7783,-.0914;15.9589,13.5259,-.0232;15.9933,14.9439,.312;17.217,15.6233,.3669;19.679,12.7862,.2362;18.4748,13.5049,.2017;18.4598,14.9021,.2847;19.6889,15.6114,.2253;.0013,17.0994,-.1376;-1.2312,17.7667,.2656;-1.2152,19.1776,.3077;.0229,19.8716,.2202;2.4757,17.0269,.214;1.2691,17.7692,.1365;1.2659,19.1518,.235;2.5064,19.8654,.2495;4.9042,17.006,.3078;3.7056,17.7318,.3438;3.7209,19.1593,.2951;4.9478,19.8781,.1943;7.3998,16.9779,-.0985;6.1239,17.7303,-.0183;6.1646,19.1768,.1603;7.3845,19.8545,.0968;9.8495,17.0291,.0008;8.6436,17.7328,.0661;8.6306,19.1316,.0953;9.8616,19.8322,.1257;12.3057,16.9831,-.2973;11.0612,17.716,-.057;11.0817,19.119,.0682;12.3116,19.848,.095;14.7918,17.0317,.2269;13.5878,17.741,-.186;13.543,19.1796,.0343;14.7546,19.8756,.041;17.2254,17.041,.4276;15.9988,17.7456,.3251;16.0035,19.1608,.1356;17.2156,19.8391,.0861;19.6856,17.0476,.3206;18.4539,17.7545,.4119;18.4468,19.1652,.2892;19.6748,19.8859,.2359;-.1203,16.5205,-1.4871;6.6777,17.3105,-1.3166;13.0516,17.348,-1.4927;1.389,14.1185,-1.5723;10.4192,15.0934,-1.4002;16.5873,13.2225,-1.3102;1.1623,9.7886,-1.3561;6.893,8.8888,-1.5717;13.5222,9.9047,-1.4686;4.1141,8.762,-1.5409;10.4306,8.7319,-1.4868;17.8892,6.763,-1.3029;-1.7721,2.6081,-1.553;5.4902,2.6355,-1.4999;13.9623,2.6418,-1.3394;1.3,1.4824,-1.4224;8.7715,1.518,-1.4022;16.5988,.2648,-1.5853;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="136">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.502552193950e-2" y3="-1.683799617254e-2" z3="3.556180016482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.186676599724e0" y3="6.911475512034e-1" z3="-7.459115574997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152878522881e0" y3="2.136727741408e0" z3="-3.310126209495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.470789822064e-2" y3="2.887986811820e0" z3="6.061523039861e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.519529076754e0" y3="-5.657339744936e-3" z3="7.481025779285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273953842464e0" y3="6.817254241591e-1" z3="-2.161686463340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281013668671e0" y3="2.190861919059e0" z3="-1.357142694270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518066877998e0" y3="2.866402600472e0" z3="1.904038751733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.955164203856e0" y3="1.863422389270e-2" z3="3.759849356723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712910803014e0" y3="7.209246065484e-1" z3="6.926661747331e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690780238622e0" y3="2.142683949541e0" z3="3.333206600066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906999433607e0" y3="2.892400650051e0" z3="-1.834808858962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379768080202e0" y3="-1.116648094026e-2" z3="-4.631450892372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183774498255e0" y3="6.923262523821e-1" z3="-1.236322449981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209807045959e0" y3="2.145590272575e0" z3="-3.523170586437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404266220381e0" y3="2.878429821094e0" z3="2.714049017819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881365441037e0" y3="-1.643124407565e-2" z3="1.116339542421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650528248362e0" y3="6.861247159357e-1" z3="-2.244974274338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663145917461e0" y3="2.192460043135e0" z3="-1.000169744792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866210949091e0" y3="2.856250118365e0" z3="3.653087145962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230153167111e1" y3="-1.045162827339e-2" z3="2.002452068125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106663168746e1" y3="7.019794788642e-1" z3="2.156497303752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106624285104e1" y3="2.140877027222e0" z3="3.537993077305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227747219729e1" y3="2.862771946469e0" z3="3.994945089401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471810864528e1" y3="1.397885345826e-2" z3="-4.501196201969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351470852348e1" y3="6.931090179303e-1" z3="9.022201805052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347358294490e1" y3="2.151729591678e0" z3="-5.216266858269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474701309462e1" y3="2.901411907843e0" z3="-1.067717987585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724623399756e1" y3="-2.573316501185e-2" z3="-3.188633051605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594146641356e1" y3="7.392099111479e-1" z3="-3.851514290370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599703507260e1" y3="2.165894638639e0" z3="-1.212864354071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719589586619e1" y3="2.833472393103e0" z3="-5.397726531999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969759593882e1" y3="2.130522113292e-2" z3="2.899911512321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847131741750e1" y3="7.375168684978e-1" z3="-1.127209610329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842901359749e1" y3="2.114126652281e0" z3="-1.329292756272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966076838332e1" y3="2.875438144604e0" z3="-2.813498875461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.467932681212e-2" y3="4.242296228082e0" z3="3.186200451682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234770346817e0" y3="4.954141572695e0" z3="3.403772868873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231269884060e0" y3="6.380977917496e0" z3="4.950206878656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.162289087715e-3" y3="7.090463776049e0" z3="5.204102187185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.498070808322e0" y3="4.272625187413e0" z3="3.834487411998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255650089209e0" y3="4.975236262876e0" z3="4.463916381966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242412159622e0" y3="6.373612718644e0" z3="4.954292715097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474199315321e0" y3="7.110239883968e0" z3="3.792585212379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937030108941e0" y3="4.289040639649e0" z3="2.170712537312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720837782345e0" y3="4.981618321145e0" z3="3.888088820167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728536797416e0" y3="6.402941138060e0" z3="3.250490246042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925733952391e0" y3="7.072079556058e0" z3="7.930675657140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388682165018e0" y3="4.241112517128e0" z3="2.542575858849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152284137481e0" y3="4.964821962808e0" z3="2.490613588203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163001845069e0" y3="6.385338563198e0" z3="1.686079961368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389295452317e0" y3="7.050918048599e0" z3="6.630749865605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845130985836e0" y3="4.257449464352e0" z3="5.398619431962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614610847291e0" y3="4.957566512974e0" z3="4.274815842903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608852632477e0" y3="6.362002836094e0" z3="2.929033294923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849351700485e0" y3="7.050425447837e0" z3="2.501577601999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229697477973e1" y3="4.256982170185e0" z3="5.488021911661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107212017868e1" y3="4.971564576218e0" z3="6.244110788451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105498619296e1" y3="6.390258568278e0" z3="4.816573185715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230242797642e1" y3="7.116378608646e0" z3="3.973919760738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475745854714e1" y3="4.303527054436e0" z3="2.831380057911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354592432849e1" y3="4.983313781268e0" z3="4.838979311324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354063956640e1" y3="6.396628554048e0" z3="4.858596368269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476955377054e1" y3="7.095000927779e0" z3="3.478316923926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722078524918e1" y3="4.266541792327e0" z3="7.071526841757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598683485663e1" y3="4.985961536250e0" z3="2.039881327101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597607333625e1" y3="6.385934872358e0" z3="2.322538976039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718547712896e1" y3="7.123103061943e0" z3="-8.224016631363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967753239948e1" y3="4.270750768379e0" z3="1.322069185073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843641222493e1" y3="4.936776039587e0" z3="1.413034353046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848373549797e1" y3="6.380555245954e0" z3="-2.392582741023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968549306793e1" y3="7.104213664842e0" z3="3.469369156763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.965880488294e-2" y3="8.488617332332e0" z3="3.699448246192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229711132441e0" y3="9.218571828601e0" z3="3.501888803104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230354840614e0" y3="1.065227145103e1" z3="2.422003030083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.245661026791e-2" y3="1.137634803166e1" z3="6.797422643453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.451268754713e0" y3="8.475569464372e0" z3="1.952409466089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199661411430e0" y3="9.169426169930e0" z3="1.585488118447e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220791409389e0" y3="1.064465515965e1" z3="-1.880286753915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489701125620e0" y3="1.135955149820e1" z3="2.922131511764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897551559754e0" y3="8.466011898748e0" z3="-3.528025119318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632716842235e0" y3="9.212962244917e0" z3="-2.323041493336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686225684593e0" y3="1.065724216717e1" z3="1.721371611393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913839940473e0" y3="1.133781353328e1" z3="1.691384531749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415161454645e0" y3="8.477108441960e0" z3="-2.455850675476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156135042364e0" y3="9.241804722351e0" z3="-3.790798913158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151121141418e0" y3="1.064819665707e1" z3="4.575691154881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360424383132e0" y3="1.131615349548e1" z3="2.269970016774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.836652104228e0" y3="8.454146839448e0" z3="-1.650236046131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620515819843e0" y3="9.222130090104e0" z3="4.593639739531e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611160462572e0" y3="1.059254142488e1" z3="1.608686959251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855321516575e0" y3="1.131113999507e1" z3="1.884757554152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232067503897e1" y3="8.451378452646e0" z3="3.982788747640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110878926678e1" y3="9.197565424621e0" z3="-2.882104354184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107936202896e1" y3="1.064376510129e1" z3="-8.969431899315e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228117396905e1" y3="1.134628360495e1" z3="7.423232174894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479323048347e1" y3="8.491788255376e0" z3="8.404642181267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355425556454e1" y3="9.126814968411e0" z3="-2.536943213193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353446465447e1" y3="1.069271365429e1" z3="-2.686219530591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477168288920e1" y3="1.137875833943e1" z3="1.129983144555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721308335990e1" y3="8.554885472000e0" z3="1.586094782159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598432097097e1" y3="9.233315826318e0" z3="6.747216205843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598443560841e1" y3="1.066275090038e1" z3="1.856051850725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722131885193e1" y3="1.133750934456e1" z3="1.113911418519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965965542284e1" y3="8.509872722700e0" z3="3.544026706845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842490013685e1" y3="9.227780096423e0" z3="2.721896701575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842552798675e1" y3="1.065331639535e1" z3="2.684718510401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966990254705e1" y3="1.136118637977e1" z3="2.670290503160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.159773505329e-3" y3="1.275568926361e1" z3="-1.128526216055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208398758386e0" y3="1.349657019731e1" z3="1.201378595895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228277915858e0" y3="1.490288651261e1" z3="2.458209804616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.660562431455e-2" y3="1.563252046410e1" z3="-3.495498050941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492915614272e0" y3="1.275448283465e1" z3="9.096730843338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258623805792e0" y3="1.344416692559e1" z3="-2.744886813208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280143213392e0" y3="1.491838913586e1" z3="-3.655071770018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489804566502e0" y3="1.562505209725e1" z3="7.046300395048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911497828391e0" y3="1.275094849491e1" z3="3.353407636342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690504510150e0" y3="1.346549617715e1" z3="2.439061793561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681855703544e0" y3="1.490345239512e1" z3="2.464812571498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914142358276e0" y3="1.560337106458e1" z3="3.389710265909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371873705318e0" y3="1.273912667535e1" z3="3.828542874528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147725383088e0" y3="1.345552090673e1" z3="4.062295433395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152623374767e0" y3="1.487465411591e1" z3="3.634992396985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380219400796e0" y3="1.554874774003e1" z3="2.340738736700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844952954076e0" y3="1.272204774546e1" z3="2.707645984387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599144308672e0" y3="1.344219836601e1" z3="3.240130894608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583555785600e0" y3="1.484371752060e1" z3="2.077619559178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804857946334e0" y3="1.556873556351e1" z3="-1.743232857961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229076201055e1" y3="1.273972677882e1" z3="2.852967039221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106217864322e1" y3="1.341601516925e1" z3="2.470793195088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109127909752e1" y3="1.482662195058e1" z3="-1.087851693868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233367726814e1" y3="1.556317249544e1" z3="3.022783460839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472708586670e1" y3="1.277583018311e1" z3="1.912578619434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352456581964e1" y3="1.346763650981e1" z3="2.893956373939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352077664406e1" y3="1.490294871077e1" z3="2.331056251048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476907199137e1" y3="1.563473272091e1" z3="3.027268044235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724786782291e1" y3="1.277832650932e1" z3="-9.142834599327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.595886966880e1" y3="1.352592656151e1" z3="-2.324523918850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599334384520e1" y3="1.494391205581e1" z3="3.120487139287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721700953307e1" y3="1.562328150644e1" z3="3.669361957477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967900180654e1" y3="1.278624258642e1" z3="2.362379335781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847479350861e1" y3="1.350493514664e1" z3="2.016781746271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845978037338e1" y3="1.490207830887e1" z3="2.846768523329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968894258515e1" y3="1.561143050106e1" z3="2.253415366430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.320702218743e-3" y3="1.709938906964e1" z3="-1.376483103227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231162177943e0" y3="1.776665065820e1" z3="2.655612812230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215236283884e0" y3="1.917755117700e1" z3="3.077026533759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.291571543429e-2" y3="1.987163541278e1" z3="2.201795372236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475695470277e0" y3="1.702692544001e1" z3="2.140363711207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269133602555e0" y3="1.776922610940e1" z3="1.364642738616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265935397047e0" y3="1.915176978802e1" z3="2.349595444524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506435372535e0" y3="1.986540438635e1" z3="2.495175338035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904169649067e0" y3="1.700598306417e1" z3="3.078153440796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705584773305e0" y3="1.773181449199e1" z3="3.437747249617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720874202803e0" y3="1.915925439764e1" z3="2.950707682254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947782603231e0" y3="1.987810602561e1" z3="1.943390202573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399840458173e0" y3="1.697793921634e1" z3="-9.847765368781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123862184832e0" y3="1.773034580350e1" z3="-1.830131320825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164592411965e0" y3="1.917682444455e1" z3="1.603363319917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384539884048e0" y3="1.985454995755e1" z3="9.679849990293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849539545725e0" y3="1.702905541481e1" z3="8.350251732318e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643619619706e0" y3="1.773282387152e1" z3="6.610052812491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630625025905e0" y3="1.913157712775e1" z3="9.528041253534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861566817038e0" y3="1.983220623549e1" z3="1.257450779292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230572999812e1" y3="1.698313165728e1" z3="-2.973025430157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106121783790e1" y3="1.771600185514e1" z3="-5.696997898435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108165033760e1" y3="1.911897522871e1" z3="6.823723307539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231156827545e1" y3="1.984799919080e1" z3="9.496017018760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479183245088e1" y3="1.703170302467e1" z3="2.269400899301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358776198360e1" y3="1.774104218877e1" z3="-1.859952612863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354304547629e1" y3="1.917959282540e1" z3="3.433255706045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475464688871e1" y3="1.987562943956e1" z3="4.098866589259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722543914016e1" y3="1.704104041318e1" z3="4.276492746407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599876539068e1" y3="1.774560476853e1" z3="3.251052332438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600349149883e1" y3="1.916077843595e1" z3="1.356484145569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721555086670e1" y3="1.983907532469e1" z3="8.606563730691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968559616016e1" y3="1.704762234764e1" z3="3.205535857226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845392670729e1" y3="1.775446395448e1" z3="4.118758669855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844679118982e1" y3="1.916518152827e1" z3="2.892281269501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967482241560e1" y3="1.988594237792e1" z3="2.359139270452e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.202626418577e-1" y3="1.652045754049e1" z3="-1.487072532823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677701942219e0" y3="1.731052084293e1" z3="-1.316624624000e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305155020171e1" y3="1.734796450450e1" z3="-1.492744267939e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388979095253e0" y3="1.411847397984e1" z3="-1.572343647405e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041921599477e1" y3="1.509335746451e1" z3="-1.400190781628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658728268933e1" y3="1.322245688691e1" z3="-1.310235549363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.162296207924e0" y3="9.788629219462e0" z3="-1.356085505288e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.892954452179e0" y3="8.888829817145e0" z3="-1.571718205885e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352220450962e1" y3="9.904681938775e0" z3="-1.468616370185e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.114103619589e0" y3="8.762018051093e0" z3="-1.540894334301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043058213456e1" y3="8.731867030967e0" z3="-1.486834000770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788916488501e1" y3="6.762978649322e0" z3="-1.302868866219e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.772088491502e0" y3="2.608117492621e0" z3="-1.553041389718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.490212635800e0" y3="2.635501863248e0" z3="-1.499949242997e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.396228510755e1" y3="2.641840732203e0" z3="-1.339379293519e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300027350314e0" y3="1.482354498877e0" z3="-1.422389586140e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771502980136e0" y3="1.517981767772e0" z3="-1.402213760635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659879860738e1" y3="2.647778478375e-1" z3="-1.585312740249e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.015,-.0168,.0356;-1.1867,.6911,-.0746;-1.1529,2.1367,-.331;.0347,2.888,.0606;2.5195,-.0057,.0748;1.274,.6817,-.2162;1.281,2.1909,-.1357;2.5181,2.8664,.1904;4.9552,.0186,.0376;3.7129,.7209,.0069;3.6908,2.1427,.0333;4.907,2.8924,-.1835;7.3798,-.0112,-.0463;6.1838,.6923,-.1236;6.2098,2.1456,-.3523;7.4043,2.8784,.0271;9.8814,-.0164,.1116;8.6505,.6861,-.2245;8.6631,2.1925,-.1;9.8662,2.8563,.3653;12.3015,-.0105,.2002;11.0666,.702,.2156;11.0662,2.1409,.3538;12.2775,2.8628,.3995;14.7181,.014,-.045;13.5147,.6931,.0902;13.4736,2.1517,-.0522;14.747,2.9014,-.1068;17.2462,-.0257,-.3189;15.9415,.7392,-.3852;15.997,2.1659,-.1213;17.1959,2.8335,-.054;19.6976,.0213,.029;18.4713,.7375,-.1127;18.429,2.1141,-.1329;19.6608,2.8754,-.2813;.0147,4.2423,.3186;-1.2348,4.9541,.3404;-1.2313,6.381,.495;-.0022,7.0905,.5204;2.4981,4.2726,.3834;1.2557,4.9752,.4464;1.2424,6.3736,.4954;2.4742,7.1102,.3793;4.937,4.289,.2171;3.7208,4.9816,.3888;3.7285,6.4029,.325;4.9257,7.0721,.0793;7.3887,4.2411,.2543;6.1523,4.9648,.2491;6.163,6.3853,.1686;7.3893,7.0509,.0663;9.8451,4.2574,.5399;8.6146,4.9576,.4275;8.6089,6.362,.2929;9.8494,7.0504,.2502;12.297,4.257,.5488;11.0721,4.9716,.6244;11.055,6.3903,.4817;12.3024,7.1164,.3974;14.7575,4.3035,.2831;13.5459,4.9833,.4839;13.5406,6.3966,.4859;14.7696,7.095,.3478;17.2208,4.2665,.0707;15.9868,4.986,.204;15.9761,6.3859,.2323;17.1855,7.1231,-.0822;19.6775,4.2708,.1322;18.4364,4.9368,.1413;18.4837,6.3806,-.0239;19.6855,7.1042,.3469;-.0297,8.4886,.3699;-1.2297,9.2186,.3502;-1.2304,10.6523,.2422;-.0225,11.3763,.068;2.4513,8.4756,.1952;1.1997,9.1694,.0002;1.2208,10.6447,-.188;2.4897,11.3596,.0292;4.8976,8.466,-.3528;3.6327,9.213,-.2323;3.6862,10.6572,.0172;4.9138,11.3378,.1691;7.4152,8.4771,-.2456;6.1561,9.2418,-.3791;6.1511,10.6482,.0458;7.3604,11.3162,.227;9.8367,8.4541,-.165;8.6205,9.2221,.0459;8.6112,10.5925,.1609;9.8553,11.3111,.1885;12.3207,8.4514,.0398;11.1088,9.1976,-.2882;11.0794,10.6438,-.009;12.2812,11.3463,.0742;14.7932,8.4918,.084;13.5543,9.1268,-.2537;13.5345,10.6927,-.2686;14.7717,11.3788,.0113;17.2131,8.5549,.1586;15.9843,9.2333,.0675;15.9844,10.6628,.0186;17.2213,11.3375,.1114;19.6597,8.5099,.3544;18.4249,9.2278,.2722;18.4255,10.6533,.2685;19.6699,11.3612,.267;-.0082,12.7557,-.0113;-1.2084,13.4966,.1201;-1.2283,14.9029,.0246;-.0166,15.6325,-.3495;2.4929,12.7545,.091;1.2586,13.4442,-.2745;1.2801,14.9184,-.3655;2.4898,15.6251,.0705;4.9115,12.7509,.3353;3.6905,13.4655,.2439;3.6819,14.9035,.2465;4.9141,15.6034,.339;7.3719,12.7391,.3829;6.1477,13.4555,.4062;6.1526,14.8747,.3635;7.3802,15.5487,.2341;9.845,12.722,.2708;8.5991,13.4422,.324;8.5836,14.8437,.2078;9.8049,15.5687,-.1743;12.2908,12.7397,.2853;11.0622,13.416,.2471;11.0913,14.8266,-.1088;12.3337,15.5632,.0302;14.7271,12.7758,.1913;13.5246,13.4676,.2894;13.5208,14.9029,.2331;14.7691,15.6347,.3027;17.2479,12.7783,-.0914;15.9589,13.5259,-.0232;15.9933,14.9439,.312;17.217,15.6233,.3669;19.679,12.7862,.2362;18.4748,13.5049,.2017;18.4598,14.9021,.2847;19.6889,15.6114,.2253;.0013,17.0994,-.1376;-1.2312,17.7667,.2656;-1.2152,19.1776,.3077;.0229,19.8716,.2202;2.4757,17.0269,.214;1.2691,17.7692,.1365;1.2659,19.1518,.235;2.5064,19.8654,.2495;4.9042,17.006,.3078;3.7056,17.7318,.3438;3.7209,19.1593,.2951;4.9478,19.8781,.1943;7.3998,16.9779,-.0985;6.1239,17.7303,-.0183;6.1646,19.1768,.1603;7.3845,19.8545,.0968;9.8495,17.0291,.0008;8.6436,17.7328,.0661;8.6306,19.1316,.0953;9.8616,19.8322,.1257;12.3057,16.9831,-.2973;11.0612,17.716,-.057;11.0817,19.119,.0682;12.3116,19.848,.095;14.7918,17.0317,.2269;13.5878,17.741,-.186;13.543,19.1796,.0343;14.7546,19.8756,.041;17.2254,17.041,.4276;15.9988,17.7456,.3251;16.0035,19.1608,.1356;17.2156,19.8391,.0861;19.6856,17.0476,.3206;18.4539,17.7545,.4119;18.4468,19.1652,.2892;19.6748,19.8859,.2359;-.1203,16.5205,-1.4871;6.6777,17.3105,-1.3166;13.0516,17.348,-1.4927;1.389,14.1185,-1.5723;10.4192,15.0934,-1.4002;16.5873,13.2225,-1.3102;1.1623,9.7886,-1.3561;6.893,8.8888,-1.5717;13.5222,9.9047,-1.4686;4.1141,8.762,-1.5409;10.4306,8.7319,-1.4868;17.8892,6.763,-1.3029;-1.7721,2.6081,-1.553;5.4902,2.6355,-1.4999;13.9623,2.6418,-1.3394;1.3,1.4824,-1.4224;8.7715,1.518,-1.4022;16.5988,.2648,-1.5853;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.7912053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2435171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2198503</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.4577836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9936217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2859025</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2062519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.6706399</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1745621</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.1276856</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.7315409</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1257994</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.1762636</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.8974015</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0884561</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.1050456</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.0249345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0424531</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9008059</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9771196</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0250784</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4077575</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5171650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0245944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4621799</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5552315</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0282163</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5313893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5905039</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5684466</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5916651</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291310</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5746367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5837135</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5764826</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5778317</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5770534</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5778879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293366</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.578345</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.010365295021e-2 -2.813318330674e-4 -1.234184633535e-2 -2.965774390431e-2 3.417589668795e-2 -1.324730259835e-3 1.512255360033e-2 -2.192543151671e-2 -1.651360040955e-2 -1.984929343672e-2 -3.809907410151e-2 -1.023504072460e-2 -2.385897536652e-2 3.156419578333e-3 5.658380576663e-3 -1.609047135758e-2 5.963175778670e-3 -2.733469623359e-2 1.734821742378e-2 1.520318975509e-2 -3.075099656803e-3 9.186383357686e-4 9.758832121382e-3 -3.205577935929e-2 -2.425814448875e-2 -4.753627782055e-4 -1.024912568528e-2 3.491511360555e-2 -7.386354494185e-3 1.461419931569e-2 -3.652480182061e-2 2.440705832062e-2 -3.184170084045e-2 -1.364252174874e-2 5.368016137279e-3 -1.163422433472e-2 -9.184046950672e-4 -6.147139893137e-2 1.132860694143e-2 -2.917786138714e-2 7.022029439946e-3 2.060175858895e-2 -1.412008560971e-2 -1.952888302053e-2 2.197113220229e-2 -2.317899824232e-3 2.968162486799e-3 9.649979435584e-3 1.478766569316e-2 -3.641436764704e-2 
-2.305733787095e-2 1.830093725903e-2 1.003690021504e-2 2.056920128567e-3 -7.974131931341e-3 -2.190126358288e-3 8.515160395145e-2 -4.737404295588e-3 -1.554279855538e-2 -2.159862992770e-3 -7.105274242889e-3 -2.203400428730e-2 9.429236793068e-3 -1.223172420586e-2 5.030496554510e-2 9.352897260632e-3 1.410281038048e-2 -1.679983500969e-2 1.142383103178e-3 -5.694679555668e-2 -9.620701127546e-3 1.561284933328e-3 2.768306623055e-2 2.256779852933e-2 1.108155729684e-2 2.602882449312e-2 -7.469362344984e-3 5.632324496592e-2 1.565987898361e-3 1.308211747959e-2 1.401589406923e-3 2.123757482475e-2 4.239619857805e-3 -4.217681767766e-2 2.646734373510e-2 -7.784966080422e-2 1.515156900632e-2 1.319655984634e-2 -1.309451491049e-2 -2.327163720774e-2 -5.350790085563e-2 1.328673634962e-2 2.044474992369e-2 2.928266572853e-2 2.845911024477e-2 1.010695003456e-2 -5.837330787969e-4 4.048659212134e-2 -2.112272315343e-2 -3.127742006999e-2 2.282623859077e-2 -1.488647396966e-2 -1.229983296053e-2 -1.811378305759e-2 -6.510311990224e-3 
6.413361961626e-3 -3.760742229657e-2 -1.874543514798e-2 2.356349083999e-2 4.013736425243e-2 6.821603678772e-3 -2.153744745137e-2 9.473352432386e-3 -1.838310742151e-2 -2.995694010649e-2 1.247152058091e-3 -2.896843519875e-2 8.717499005114e-3 2.312721089071e-2 9.823171101594e-3 -1.468496679626e-2 1.736948243242e-2 -2.770813147266e-2 -7.799593532242e-3 1.954442552714e-2 2.161540422905e-2 -3.402264941556e-2 1.761833634641e-2 7.637309856785e-2 -6.349586379587e-3 -1.487430777810e-2 1.259201386885e-2 9.997907966570e-3 -3.358190579268e-2 -2.357461100234e-3 -2.541822372902e-2 -4.050052899611e-2 -3.016085645250e-5 3.611509200844e-2 -3.074599631770e-3 2.875364327961e-2 -4.714626329198e-2 -4.110314528086e-3 -2.126021584140e-2 4.565926000206e-3 2.788768377012e-5 -8.232759018619e-3 -2.147135965007e-2 -7.468883575605e-3 -8.222943030446e-3 8.258910979429e-2 -8.447150498634e-3 5.717316591153e-3 -1.846227247259e-2 1.406586504730e-2 2.757284050633e-2 -1.730781592031e-2 -2.240870831031e-2 -2.237066248354e-2 -5.595282139972e-3 
-1.977063804689e-2 -3.478571911569e-3 5.373278141516e-3 7.812224524024e-3 3.658886432980e-3 3.188926367558e-2 -5.622438692389e-3 2.910101519386e-2 3.455459030457e-3 -4.718151884089e-2 -3.171402281102e-2 3.022923598961e-2 -1.000449578332e-2 -1.821926947172e-2 -1.796718887360e-2 6.543518218679e-2 7.333929204361e-3 3.300999282252e-2 -1.884889616975e-3 4.765782110467e-3 -2.844022107233e-3 -3.447845213810e-3 -2.944489327856e-2 -1.255685383074e-2 1.504397556408e-2 -4.448307300548e-2 -3.048685570584e-3 2.658229690299e-2 6.016497845493e-3 6.008908365367e-3 4.923666978815e-2 8.392916982195e-3 -2.214605383496e-3 -2.458645191019e-2 5.680079862602e-3 -1.271263348597e-2 1.820540571460e-2 2.220914547691e-2 -1.792407885374e-2 -1.312492857093e-2 5.652201678486e-3 2.787155100589e-2 1.148841533818e-2 6.896013069548e-3 4.203409548084e-2 3.073226485106e-2 8.373354382567e-3 -1.847620471752e-3 -1.454168185188e-2 4.019698050074e-2 -3.889923235350e-2 -1.574143992340e-2 -3.844326720596e-2 4.391056579063e-2 -1.711068919339e-2 
-3.140211257682e-2 -1.711216327377e-2 1.122938033371e-2 1.861883845980e-2 6.905075571413e-2 -4.012900385802e-3 1.173349889531e-2 -4.196713767972e-2 1.506264276917e-2 1.674045946276e-2 2.918190254206e-2 -8.464695443044e-3 -9.763599130057e-3 -1.835452126990e-3 1.646488009586e-2 -4.298293895733e-3 -8.475287407784e-3 -3.739302889069e-2 8.346728967384e-5 -7.401748569660e-4 1.080548881339e-2 -6.813439744567e-3 -2.997841794999e-2 -1.529371778384e-2 -2.200664740326e-2 2.698845469001e-2 2.457439822329e-2 -3.249613884888e-2 -8.264981167341e-3 9.685891539411e-3 1.136025684699e-2 3.408472281578e-2 -2.939525544304e-2 -1.735053088783e-2 -3.284461746418e-2 2.573737054516e-2 6.391667270523e-4 -1.478333610676e-2 1.505453718121e-2 1.870894263543e-2 -2.289063876321e-2 1.868404590336e-2 1.174742628475e-2 3.574622180872e-2 -1.618094741643e-2 -2.257257781262e-2 1.312525308304e-2 -2.528655338993e-2 -3.626557438306e-2 -3.047379954070e-2 3.926547952553e-2 2.213461282701e-2 3.841461189445e-2 -4.969444700865e-3 -7.041369947931e-3 
-3.186512775378e-2 -5.113273601327e-2 -4.023602099375e-2 2.188864906729e-2 -1.466479239691e-2 -1.918490210619e-2 -3.849859788919e-2 -2.988862557787e-3 1.182279663497e-2 2.840262466896e-2 5.267331130308e-3 -1.891508057019e-3 -7.851973058255e-3 -1.798731214990e-2 2.575671290030e-2 3.989127807390e-2 -7.764489893042e-3 -1.946171831027e-2 -3.561350088953e-2 -6.171820862120e-3 2.772538775862e-2 5.584406144634e-2 9.897267647848e-3 6.548975794790e-3 -5.467958103236e-2 -2.151999871301e-2 -1.119899931836e-2 -5.520969211222e-3 -1.990886954357e-2 -1.638844082002e-2 -9.343842437353e-3 2.503388540505e-2 3.403516963949e-2 2.391518798321e-4 4.585608641317e-2 3.984694691911e-2 4.125752858409e-2 1.195194752253e-2 -1.209308307591e-3 4.355700459993e-3 -2.843451349260e-2 -7.109107419870e-3 1.634389044199e-2 7.913176811651e-3 4.364879412307e-3 -3.809904599594e-2 2.861082090106e-2 3.059496042589e-2 3.765798683893e-2 -2.528465192932e-2 2.300228123114e-3 -2.193558799073e-2 3.671011208462e-2 1.744373113264e-2 5.693453777703e-3 
-2.160154419180e-3 -9.830895777217e-3 7.227132375230e-3 2.812525298567e-2 -1.908283588192e-2 2.578065871825e-2 -2.427238033160e-2 2.193196503604e-2 -2.318593486215e-2 4.226590210044e-2 3.439227401106e-2 1.877059999146e-3 2.374164091106e-2 4.726757801357e-3 1.124880308878e-2 -1.323507686449e-2 -5.542441905159e-3 1.496086838176e-2 2.166542455511e-2 2.167145841710e-2 -2.869309150178e-3 -9.823030112294e-3 -1.642265782616e-2 1.527192831534e-2 -1.448109231479e-2 -2.104935863291e-2 -4.918211799108e-2 2.664004668973e-2 -2.450884551826e-2 7.626605585478e-2 -1.251979407728e-2 7.540843611222e-3 -2.370225368731e-2 -3.011666013651e-2 2.939378916564e-3 5.755930060992e-3 -4.467085218825e-2 -5.399951670667e-2 -1.719229826271e-2 4.791555865804e-2 -8.907604255154e-3 8.501616708277e-4 2.406254986890e-2 3.580426662505e-2 -3.593866301693e-2 1.226812817938e-4 3.252160584280e-2 5.433396305108e-2 4.891608164464e-2 -2.580602627562e-2 -1.813847053414e-4 1.541756078115e-2 -3.320078096999e-2 -9.616924495464e-3 4.221561968799e-2 
2.939532629006e-2 4.189684191320e-4 2.872299488346e-2 1.646821839767e-2 9.505425242845e-3 1.255879016520e-2 -7.523042322249e-3 2.509138561476e-2 -2.511335504383e-2 1.606529804767e-2 6.865747277644e-3 -1.299844016547e-3 4.331570234020e-2 -2.953835634383e-3 1.776862782191e-2 1.054653803769e-2 -4.155162458784e-2 2.565474808150e-2 -4.465597645343e-3 4.721807306014e-2 -4.765781185075e-2 -2.915981581155e-2 -1.572400422577e-2 1.621932021603e-2 2.936732260946e-3 1.244624053274e-2 -2.898643617601e-2 -4.404232620498e-3 8.332704197182e-3 -1.741755275391e-2 2.263162255299e-2 3.280981919685e-2 4.538667844679e-2 -1.624477712359e-2 -2.897848387279e-3 -7.330740065081e-3 1.019443591881e-2 4.347274146219e-2 -5.083607773303e-3 -1.784694394471e-3 4.373143937827e-2 -7.450568925930e-2 2.187445112633e-4 -2.982007273083e-2 6.367913745767e-2 3.511589120319e-2 -5.238364184264e-3 6.623857931859e-3 8.959840794961e-3 -2.909941860344e-2 2.094697430745e-2 2.447760587996e-2 1.750370808269e-3 7.943363057955e-3 4.779206978289e-2 
2.930881114509e-2 -2.722799289971e-2 4.494464601120e-4 3.698119965234e-2 -8.402759678914e-3 -1.235078967521e-2 -8.347974996737e-3 -8.315968893427e-3 -2.148557751105e-3 -3.493214326342e-3 4.041266013683e-2 -2.227261747432e-3 -2.223694401386e-2 1.745512686721e-2 1.959789644527e-2 1.164161658449e-3 -5.481215419812e-3 1.717602093982e-2 -1.008379472842e-2 -7.337247849072e-3 1.495259006511e-2 3.145073106477e-3 -2.528658332468e-2 -7.819453675174e-3 -1.500888504305e-2 -4.198526724138e-2 -4.669415433090e-3 -3.339631298976e-2 -2.765715673019e-2 5.096573717702e-3 2.355731193473e-2 8.169907123539e-3 4.311959528346e-2 1.934638957734e-2 -1.470988122404e-2 -2.296835888793e-2 -2.508716918339e-2 4.023120619820e-2 -1.100208123079e-2 3.175763456617e-2 -8.797440822491e-3 -1.894689820719e-2 1.727215183380e-3 -9.329765142037e-4 3.281236669401e-3 -1.101121855578e-2 -1.739065796098e-2 -1.055658025173e-2 -1.013941265371e-2 -1.134755738077e-2 8.537407009777e-3 9.971093570367e-4 -2.970949545034e-2 8.094852833124e-3 -2.212478168307e-2 
4.749882267296e-2 -1.190887592553e-2 -1.755175830772e-2 1.881972277600e-2 2.112089046267e-2 -8.687222502908e-3 2.523690655065e-2 1.105633786447e-2 7.389729476068e-3 -1.754387136478e-3 2.210180041327e-2 -8.662058897903e-3 1.123881283627e-2 4.041834208951e-2 -6.972545907663e-2 -4.873235793499e-2 -1.835869018847e-2 1.332918743464e-2 9.357417546869e-3 -2.871841392441e-2 1.805630881705e-2 -3.184473366258e-2 2.140737505608e-2 3.110055484145e-2 4.728958684714e-3 -3.031406621102e-2 -2.894581047798e-2 -1.522628888035e-2 -2.761225797776e-2 2.065573332205e-2 1.539961130759e-2 -8.768441208337e-3 1.933079392936e-2 5.565273674636e-2 -2.541008833123e-2 1.967849935613e-2 2.848861741603e-2 -1.851484006633e-2 2.643073531351e-2 2.246531257351e-2 2.221109617116e-2 -2.716126487459e-3 1.912083000200e-2 -3.454557802642e-3 -2.126226643799e-2 1.551889481028e-2 1.720453228740e-2 -2.509332821363e-2 -2.142714971025e-2 9.432916782844e-4 -2.368749375038e-2 -1.715236724896e-2 -2.257549839327e-2 9.828902650403e-3 -2.568945207496e-2 
-1.044220510217e-2 -1.645438798358e-2 -1.932896478007e-2 4.587505627882e-2 2.657901453597e-2 2.373767181607e-4 2.479868274902e-2 1.034379089027e-2 7.406834834482e-3 -2.561612839966e-2 -2.555394488173e-2 3.418189887385e-2 1.097575046751e-2 6.965941259251e-3 -6.113728927375e-5 -2.992437805193e-2 2.724024744301e-2 9.412433982926e-4 -3.919209864739e-3 -3.849184717162e-3 -2.395319982949e-2 -1.374405565864e-2 -1.007233520002e-2 -4.798049829798e-2 8.794873845285e-3 1.239904293539e-2 -6.276035248461e-3 4.279259863449e-3 -2.087524295304e-2 -2.085805864131e-2 5.628571822050e-3 -1.465985798439e-2 1.333202339844e-2 3.543443287053e-2 4.368512390858e-2 2.110135415962e-3 -4.755957452753e-2 -1.087793589099e-2 -1.449012070178e-2 -4.347698943740e-2 -2.865156935587e-2 -1.170840871075e-2 4.320023238528e-3 -1.181044318627e-2 2.558234767998e-3 -3.787979774678e-2 -4.945479909555e-2 -2.742198703128e-2 -2.773052687307e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.288962332245e-2 6.801737002949e-2 7.420808532085e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.515160395145e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.477982301771e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.515160395145e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017359694822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946473863386e-1 5.089729853127e-1 4.631273175186e-1 7.545714300513e-1 4.553936683708e-1 5.030688952641e-1 1.851637795414e-1 4.884309849962e-1 4.917156623869e-2 3.240155948887e-2 5.692900445380e-3 3.100652846939e-2 4.571069278596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021232553550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011811339348e-1 5.046449903616e-1 4.682057858915e-1 7.618022017125e-1 4.567030566920e-1 4.737397392873e-1 1.833903760737e-1 5.092179501619e-1 4.623429523802e-2 2.654630631377e-2 5.546707248461e-3 3.518673241396e-2 4.883327822051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987869305330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887294173627e-1 5.866330045514e-1 3.917016793545e-1 5.785040463913e-1 4.007964188220e-1 5.375601333996e-1 3.049705544408e-1 5.103795055319e-1 4.941584499539e-2 6.417777714458e-2 6.269223420693e-2 5.661148846041e-2 5.569720066830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033985337132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147010652903e-1 4.992346926180e-1 4.678760040055e-1 7.557162639510e-1 4.912078882049e-1 4.966904201218e-1 1.924776023686e-1 4.566735592660e-1 4.825125987651e-2 2.897379113285e-2 1.181630801686e-2 2.551993037741e-2 4.484655190218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013114192027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941161557846e-1 5.097425621795e-1 4.514238356234e-1 7.588052286970e-1 4.581013249517e-1 5.064072881595e-1 1.858635406190e-1 4.877733698568e-1 4.782526803870e-2 3.146161302560e-2 5.801945869778e-3 2.915975820718e-2 4.663230101378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994372701991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982617835679e-1 5.824343290149e-1 3.969009380794e-1 5.945615041048e-1 3.958271071139e-1 4.934441067641e-1 2.919529429870e-1 5.562666095297e-1 5.684688957265e-2 5.719362088208e-2 5.906282812381e-2 6.192053132550e-2 4.969951092550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982288781648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966692954284e-1 5.847914926951e-1 3.989041433390e-1 5.790589628646e-1 3.873457101246e-1 5.021805143064e-1 2.877992108356e-1 5.636870034731e-1 5.282836472225e-2 4.927189970978e-2 6.564211812524e-2 6.439807882345e-2 4.971198720069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018797816605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896296436872e-1 5.111361181688e-1 4.591008951136e-1 7.625354736358e-1 4.624261133438e-1 4.962857901374e-1 1.894710878232e-1 4.843120745721e-1 4.769110913222e-2 3.194074150732e-2 6.808130800334e-3 3.047592271156e-2 4.698471597185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989071552635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790569625367e-1 5.183112221124e-1 4.544842596715e-1 7.512697418913e-1 4.330657615456e-1 4.985304004290e-1 1.806529188145e-1 5.110726567802e-1 4.721361586946e-2 3.105674759327e-2 3.592748753448e-3 3.404027003980e-2 4.672424659805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998093650860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750363617321e-1 5.208976220614e-1 4.429827066094e-1 7.509340685356e-1 4.514033243062e-1 5.047519945250e-1 1.807992754650e-1 5.031982695833e-1 4.668686613526e-2 3.514266127410e-2 3.342658235473e-3 3.434219432154e-2 4.857564807579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008178075233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937680439303e-1 5.108670231840e-1 4.290063134957e-1 7.440320590068e-1 4.731734330171e-1 5.165538331495e-1 1.905377622754e-1 4.844167993417e-1 4.642831095089e-2 3.490336076589e-2 6.998471235891e-3 2.837163266278e-2 4.912103221701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974208062557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931581298494e-1 5.845468142365e-1 4.024220120888e-1 5.665385284724e-1 3.881645809340e-1 5.429556524225e-1 2.974806443800e-1 5.212439466729e-1 4.895612353687e-2 5.775296189094e-2 6.986150473816e-2 5.078828226825e-2 5.033888106629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019627448573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974037064428e-1 5.065657222552e-1 4.617812725734e-1 7.688736490774e-1 4.519980915902e-1 4.991848002158e-1 1.795733070060e-1 4.923893082258e-1 4.829382727548e-2 3.189938976141e-2 4.171374443009e-3 3.055900231647e-2 4.693399738972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019011408467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995786158263e-1 5.057975395263e-1 4.659123041963e-1 7.577554664616e-1 4.610118346249e-1 4.750386473565e-1 1.843171560741e-1 5.077183266159e-1 4.519784744668e-2 2.719826450177e-2 5.154847609600e-3 3.559123512657e-2 4.873932310075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996901193052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912868268793e-1 5.831793418490e-1 3.948800012843e-1 5.992225565979e-1 4.044070925295e-1 5.332805651782e-1 3.020210341081e-1 4.994541361878e-1 5.134797738414e-2 6.252499186071e-2 5.723440502500e-2 6.014571224732e-2 5.791655192021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033850087747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150916375255e-1 4.983183146991e-1 4.661375107126e-1 7.591965578153e-1 4.767142493154e-1 4.968661789532e-1 1.945897920926e-1 4.666709501802e-1 4.801111620211e-2 2.965314021318e-2 1.050447261202e-2 2.592936354088e-2 4.616680388504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013352247466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950477095299e-1 5.099894401105e-1 4.540849722138e-1 7.563553245872e-1 4.680512413196e-1 5.049110896823e-1 1.837223376455e-1 4.801059958957e-1 4.730539335239e-2 3.289951142897e-2 5.713107813864e-3 2.851799709455e-2 4.664812679136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992221293232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967893788631e-1 5.827876226263e-1 3.890145684758e-1 6.012184436687e-1 3.961077314548e-1 4.969605556807e-1 2.912476118452e-1 5.539372999844e-1 5.811507217060e-2 5.840619624585e-2 5.664088213454e-2 6.073040449281e-2 5.026552558959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980924052638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954517282002e-1 5.838547947506e-1 4.083569088411e-1 5.643816263098e-1 3.941571017695e-1 4.971548383574e-1 2.989807147612e-1 5.572473730496e-1 5.134865913762e-2 4.729568654724e-2 6.924903089227e-2 6.489148640096e-2 4.855410362066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013196858490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914373766251e-1 5.107128427364e-1 4.624931193165e-1 7.465952701442e-1 4.677691319421e-1 4.965581706048e-1 1.983636698045e-1 4.777132113558e-1 4.758340289723e-2 3.056705274154e-2 8.521803326300e-3 2.914885376661e-2 4.573295322892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998009550274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782580183766e-1 5.186299447055e-1 4.476607412295e-1 7.602549777795e-1 4.441469155416e-1 5.063949893043e-1 1.746762627184e-1 5.038159960400e-1 4.797527204595e-2 3.236917228719e-2 2.043399287595e-3 3.484603687128e-2 4.693782408614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999921854568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828279020878e-1 5.162010023027e-1 4.454890946067e-1 7.548021121276e-1 4.510022667674e-1 4.984697243812e-1 1.796733510037e-1 5.057478149513e-1 4.554209853853e-2 3.326216442927e-2 3.253741313572e-3 3.486723349644e-2 4.878334856226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994364897978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793609755710e-1 5.189686998026e-1 4.398009348771e-1 7.487717937191e-1 4.484262072432e-1 5.034601485472e-1 1.806668704945e-1 5.077061459507e-1 4.542106793488e-2 3.295795977692e-2 3.194870947524e-3 3.549892790398e-2 5.013029520911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016412353230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952231824233e-1 5.096461898233e-1 4.546598642492e-1 7.551731544286e-1 4.891729227637e-1 5.004099329314e-1 1.876605831237e-1 4.647075791009e-1 4.665918459724e-2 3.177198922223e-2 8.228465945727e-3 2.689456796394e-2 4.620473665704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010721643609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966403854538e-1 5.084944654644e-1 4.506328461456e-1 7.421753429944e-1 4.693478485493e-1 5.024816952450e-1 1.920242823527e-1 4.862563862857e-1 4.689377504107e-2 3.398270596476e-2 6.737372401297e-3 2.787356899204e-2 4.718096871947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023348817869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984581875445e-1 5.055865800486e-1 4.627293453418e-1 7.737804164302e-1 4.535705804175e-1 4.801826882361e-1 1.777330772971e-1 5.090989986905e-1 4.661048961514e-2 2.668752626392e-2 4.546240410865e-3 3.518458882110e-2 4.918009875180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985630572367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919179982725e-1 5.884388078578e-1 3.827925843940e-1 5.660996471070e-1 4.206528289217e-1 5.448134284858e-1 2.980699089796e-1 5.099471156246e-1 4.737723750405e-2 6.438621779677e-2 6.666688159921e-2 5.090816967470e-2 5.355974614940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972519814458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889160469127e-1 5.901616469766e-1 4.004286576613e-1 5.916128004717e-1 3.657406547309e-1 5.430653282197e-1 2.829254910717e-1 5.307737353987e-1 5.223236067993e-2 5.373015389944e-2 5.566255205324e-2 6.502524632386e-2 5.224514005870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982966800696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991202038204e-1 5.806162893598e-1 4.007584850886e-1 5.830814198149e-1 4.008132229048e-1 5.362468097778e-1 2.953604225639e-1 5.089298872633e-1 4.962559268388e-2 5.776958079314e-2 6.554781098037e-2 5.361358612083e-2 5.148348952474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991390805955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932778461367e-1 5.820971732801e-1 3.981967572924e-1 5.905253626557e-1 4.009776352708e-1 5.333879834919e-1 3.001478666980e-1 5.077188013078e-1 5.080405100403e-2 6.385725762457e-2 5.961742903383e-2 5.579288798014e-2 5.498975417903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033576558322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.155641747284e-1 4.972273720343e-1 4.642574156575e-1 7.781633974119e-1 4.628069732799e-1 4.771413919923e-1 1.755248221999e-1 5.025846756058e-1 4.704797108933e-2 2.680105926323e-2 6.154207200174e-3 3.194940373043e-2 4.835369412850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000998399899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762688522339e-1 5.175720079670e-1 4.466423333675e-1 7.544751481286e-1 4.463193693176e-1 4.983314261938e-1 1.828209802329e-1 5.094222985958e-1 4.638029202013e-2 3.411290721683e-2 2.426482990575e-3 3.786318615290e-2 4.836311548151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994504030954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783499445367e-1 5.176944226107e-1 4.548667389760e-1 7.484583529316e-1 4.366195969857e-1 4.967845571993e-1 1.841736001671e-1 5.111178050719e-1 4.716828728686e-2 3.264398606933e-2 3.840400105449e-3 3.584573625334e-2 4.694060276040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012670840332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924602988880e-1 5.103999391718e-1 4.404329766904e-1 7.558607410519e-1 4.701861628846e-1 5.163062733933e-1 1.848547119216e-1 4.786724750648e-1 4.963138191147e-2 3.502922038181e-2 5.369916318542e-3 2.762818901333e-2 4.583855364015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010056918671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964235972854e-1 5.084967242760e-1 4.428854517080e-1 7.583762223328e-1 4.621933194370e-1 5.146865603581e-1 1.810544488229e-1 4.832258157249e-1 4.987016692863e-2 3.368856679316e-2 4.889749819859e-3 2.871440374708e-2 4.555189143695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972947381002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885290503294e-1 5.873632670468e-1 3.992316849043e-1 5.762481501070e-1 3.820921117150e-1 5.408260131146e-1 2.952451895413e-1 5.256271046247e-1 5.077994731017e-2 5.704826218710e-2 6.361351432481e-2 5.509016198512e-2 5.125292381149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995893232733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805093570577e-1 5.162249954771e-1 4.596557772538e-1 7.511964890270e-1 4.461348615472e-1 4.953312704177e-1 1.865777801453e-1 4.949708398995e-1 4.833687874262e-2 3.484541426100e-2 4.393540172903e-3 3.247552115073e-2 4.524050758012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997429251818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828622781281e-1 5.153262495673e-1 4.484969400002e-1 7.594109531354e-1 4.539531252374e-1 4.949326128662e-1 1.800564599554e-1 4.994590658653e-1 4.639571803731e-2 3.194671583207e-2 4.128003649238e-3 3.360540019533e-2 4.685572934850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000373554973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791411132771e-1 5.183257090864e-1 4.489279664240e-1 7.603202810341e-1 4.576866193226e-1 4.986248951118e-1 1.755724445236e-1 4.968916592650e-1 4.640811999111e-2 3.429022836368e-2 2.540730962365e-3 3.373240041450e-2 4.791138719660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996405654462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826441411503e-1 5.165753024362e-1 4.545199787840e-1 7.623991116805e-1 4.421122359723e-1 4.977966970538e-1 1.728926743298e-1 5.033549577077e-1 4.764227997108e-2 3.507022237351e-2 1.970126677697e-3 3.282642343714e-2 4.660150288805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000885195780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827960448958e-1 5.150442523856e-1 4.505292788125e-1 7.673839803315e-1 4.478202492189e-1 4.948265464104e-1 1.736810879491e-1 5.038897028513e-1 4.615117197273e-2 3.493743692916e-2 2.618632342633e-3 3.346041440960e-2 4.774639727043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998065497175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866811771951e-1 5.140601181673e-1 4.509346085372e-1 7.663962069706e-1 4.514001471883e-1 5.047898242900e-1 1.667236871214e-1 4.934657784108e-1 4.846009331108e-2 3.547229136343e-2 2.249261208209e-3 3.226922501294e-2 4.516307839833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000241923420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869044141424e-1 5.134873037270e-1 4.459631724872e-1 7.696399954546e-1 4.538808212218e-1 5.074030031205e-1 1.681375842777e-1 4.916779132575e-1 4.858674511815e-2 3.568988950718e-2 1.913435854336e-3 3.172624182107e-2 4.523140343068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992459588622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788258647440e-1 5.174261739596e-1 4.513295291747e-1 7.473205547571e-1 4.451373895332e-1 5.035785527230e-1 1.878436864986e-1 4.958045968682e-1 4.892710108113e-2 3.558333005707e-2 3.445715659592e-3 3.165324224149e-2 4.558385132399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012866967947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911732703154e-1 5.106268997880e-1 4.793226974463e-1 7.455228846390e-1 4.401951298263e-1 4.649620100899e-1 1.965061596071e-1 5.225597699028e-1 4.557889143062e-2 2.474647031347e-2 7.669087367087e-3 3.570908028018e-2 4.829461694098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000058480288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777491459135e-1 5.182626690844e-1 4.456665292902e-1 7.608411275060e-1 4.471259386305e-1 5.028184444038e-1 1.762772238094e-1 5.050158874040e-1 4.729936500845e-2 3.344555599468e-2 2.243912953947e-3 3.583119532238e-2 4.748148496727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992634261384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801318813805e-1 5.186151715624e-1 4.483314748759e-1 7.446888343882e-1 4.465427613290e-1 4.996126820463e-1 1.841493500575e-1 5.063922770328e-1 4.697459037501e-2 3.273004569853e-2 4.256344013654e-3 3.293730815698e-2 4.727154046695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016014208809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987124481038e-1 5.052762460844e-1 4.926573293161e-1 7.410462121535e-1 4.482183989249e-1 4.537160226694e-1 2.009261684235e-1 5.140658991510e-1 4.521411773556e-2 2.488831789680e-2 9.259865984353e-3 3.476314986931e-2 4.727003249600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995480451906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764189436345e-1 5.189660816039e-1 4.489308888039e-1 7.431276954316e-1 4.422551225402e-1 5.053035976933e-1 1.907515370994e-1 5.025868622696e-1 4.849745538968e-2 3.546825356557e-2 4.498893193928e-3 3.281653070844e-2 4.585858997225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991784111147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754780308855e-1 5.216937014553e-1 4.408214741087e-1 7.495495388886e-1 4.424681307627e-1 5.060512006626e-1 1.784847593115e-1 5.121560178720e-1 4.778086040618e-2 3.276731180593e-2 2.579798585875e-3 3.388493061793e-2 4.806835578406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998391204177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753009643517e-1 5.201526130570e-1 4.506755919891e-1 7.500274096485e-1 4.376303453375e-1 5.006910542218e-1 1.800962091148e-1 5.146856363090e-1 4.721070772103e-2 3.227869407919e-2 2.727362359259e-3 3.889150781080e-2 4.802310817679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025791920126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066474040504e-1 4.999640809342e-1 4.812204723119e-1 7.718119015214e-1 4.527786502313e-1 4.630498210553e-1 1.810242276410e-1 5.072179072420e-1 4.572655732762e-2 2.622093841134e-2 7.294802321595e-3 3.522547093675e-2 4.760968614117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996779896885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789681130231e-1 5.181958022130e-1 4.490511585684e-1 7.574630187875e-1 4.472795778138e-1 4.998835585747e-1 1.797017151441e-1 5.029765823974e-1 4.678851353910e-2 3.391930519169e-2 2.781311925982e-3 3.237341205815e-2 4.739782764818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995363228992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820755626917e-1 5.168532208073e-1 4.471065786001e-1 7.582448443014e-1 4.481534892627e-1 5.030640383336e-1 1.770308513804e-1 5.003991436179e-1 4.773820260489e-2 3.355300713287e-2 3.221389125128e-3 3.141575649293e-2 4.650714464088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003580479209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839673128635e-1 5.150973542594e-1 4.550072525831e-1 7.509427246013e-1 4.462066243968e-1 4.995381423429e-1 1.798235177404e-1 5.043940250256e-1 4.814937940646e-2 3.300590724135e-2 3.754729299076e-3 3.709649329527e-2 4.659701615386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021926279376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040380151735e-1 5.029641078021e-1 4.900552038223e-1 7.534201274666e-1 4.537561338130e-1 4.560865268955e-1 1.923636905452e-1 5.085692452314e-1 4.501790319490e-2 2.452527807928e-2 8.756921176782e-3 3.502779893603e-2 4.734532723944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995206883358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820318183030e-1 5.163701044708e-1 4.527155071991e-1 7.554527049101e-1 4.461869615926e-1 5.004727394569e-1 1.789734004796e-1 4.987630025181e-1 4.809018413259e-2 3.460106036963e-2 3.212433634848e-3 3.218225421693e-2 4.615471207346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995528990118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828964580180e-1 5.169354679756e-1 4.511233309934e-1 7.640145554254e-1 4.524017071257e-1 4.967507921334e-1 1.701372328176e-1 4.998418242595e-1 4.671525089617e-2 3.264051118719e-2 2.179955875419e-3 3.245213351796e-2 4.743976989223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993406559579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800920887786e-1 5.180269138306e-1 4.518705023047e-1 7.518346589111e-1 4.497350371697e-1 4.946428010252e-1 1.816415169089e-1 5.018245281132e-1 4.724660056957e-2 3.204959887680e-2 4.305409336437e-3 3.364385885752e-2 4.649304489640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995789509817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804649671841e-1 5.163920493556e-1 4.665147482214e-1 7.465503874057e-1 4.470999763895e-1 4.859791048812e-1 1.910109949582e-1 4.957483263284e-1 4.770144865492e-2 3.363763400312e-2 6.255052694683e-3 3.325460643806e-2 4.518021330219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012519927260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920465168220e-1 5.102886624332e-1 4.800925485396e-1 7.537804327921e-1 4.517518629402e-1 4.623762348497e-1 1.900483993486e-1 5.116103944835e-1 4.498931855074e-2 2.559651451957e-2 7.814678081171e-3 3.411492537509e-2 4.800943852489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995963883930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801861587040e-1 5.176017019910e-1 4.473516612172e-1 7.518563092673e-1 4.529088878008e-1 5.041317649121e-1 1.801530996872e-1 4.968531839697e-1 4.776018371996e-2 3.446172112901e-2 3.417451577403e-3 3.325229540621e-2 4.602946454813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997295000456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819137887683e-1 5.166946670445e-1 4.471720903780e-1 7.680020420224e-1 4.515809589895e-1 5.033600273371e-1 1.703870495816e-1 4.962833675233e-1 4.836387439604e-2 3.357437927967e-2 2.216804720347e-3 3.158124024535e-2 4.616471016926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001024053928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778791247595e-1 5.185530565160e-1 4.564241286939e-1 7.537649399244e-1 4.488425388350e-1 4.904335689460e-1 1.844612183671e-1 5.036506886751e-1 4.584944907499e-2 3.499042500178e-2 4.280834003597e-3 3.411138311318e-2 4.778269801737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003230887350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839466723967e-1 5.150029109703e-1 4.506908177365e-1 7.580726809593e-1 4.539132099517e-1 4.945230478655e-1 1.780267964375e-1 5.020916862754e-1 4.628878092860e-2 3.325268614238e-2 3.509604675450e-3 3.627394777018e-2 4.763804524083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994587353953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768683240548e-1 5.191972419560e-1 4.435473924498e-1 7.497115458407e-1 4.394561730027e-1 5.090396695046e-1 1.818288941499e-1 5.073690300760e-1 4.829951058864e-2 3.443275273731e-2 2.924879851402e-3 3.520841009933e-2 4.670352964152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017445102568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965277766688e-1 5.079144440143e-1 4.391310857727e-1 7.602726969612e-1 4.719741593559e-1 5.132982467224e-1 1.858091703145e-1 4.800854201746e-1 4.825276599410e-2 3.434159374171e-2 5.482948710992e-3 2.708441185567e-2 4.727038228074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985892162822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872462223289e-1 5.878799706356e-1 3.862289626340e-1 5.861892475761e-1 3.896971727762e-1 5.494720542845e-1 2.955575006781e-1 5.195841329462e-1 5.192086724347e-2 6.026504002913e-2 6.029076234916e-2 5.736895430872e-2 5.419127503154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018195485486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931243983020e-1 5.092264818478e-1 4.831175375489e-1 7.472686777698e-1 4.483030616701e-1 4.634978230791e-1 1.961097107244e-1 5.129158722878e-1 4.538575279307e-2 2.479045750683e-2 8.126550377714e-3 3.855379759874e-2 4.777536398022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012997685010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895077431786e-1 5.135275844802e-1 4.686427250179e-1 7.640644569427e-1 4.339397688642e-1 4.774451820363e-1 1.734011495250e-1 5.268215765254e-1 4.695231403151e-2 2.610349432506e-2 4.149382006251e-3 3.887970429289e-2 4.956260378339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977187197854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921027927879e-1 5.875307218169e-1 3.795334703751e-1 5.766628576008e-1 3.952927754168e-1 5.513112187078e-1 2.928901154295e-1 5.221169338861e-1 5.008928455974e-2 6.057256454865e-2 6.489780424677e-2 5.129539121081e-2 5.289126726696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016333696760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949373291135e-1 5.078619486522e-1 4.443181940920e-1 7.573336659169e-1 4.786480474256e-1 5.078890508702e-1 1.906489634626e-1 4.740866547906e-1 4.682892516556e-2 3.395939432387e-2 6.896529832305e-3 2.603217073186e-2 4.689282238252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012216789127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930328097105e-1 5.086418992053e-1 4.611494948684e-1 7.607153411351e-1 4.567328834237e-1 4.981881073916e-1 1.863987422138e-1 4.859752881414e-1 4.850385432127e-2 3.110454629728e-2 7.172193567015e-3 2.885088931883e-2 4.575073953269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994811912997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776627332489e-1 5.192697874097e-1 4.399117641623e-1 7.525606870241e-1 4.525698696147e-1 5.040638512949e-1 1.773591879397e-1 5.062974745019e-1 4.600993809719e-2 3.333800994988e-2 2.722149746371e-3 3.401750911480e-2 4.902895089292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995874918295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787223128654e-1 5.180281295789e-1 4.398819256382e-1 7.556297086668e-1 4.575134500006e-1 5.039265781137e-1 1.780199713015e-1 5.005909071296e-1 4.576919349527e-2 3.345663694349e-2 3.418223272544e-3 3.261894827718e-2 4.829893301160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015470491767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988315722500e-1 5.080330536853e-1 4.620622095700e-1 7.529037630803e-1 4.569524815285e-1 5.090979316411e-1 1.828854069311e-1 4.818273975308e-1 4.987638241654e-2 3.513641886893e-2 5.169498251119e-3 2.756996278908e-2 4.512441322415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037653451894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.112800962944e-1 5.040953414375e-1 4.737292322029e-1 7.607038970568e-1 4.949575374165e-1 4.943632518058e-1 1.840023142635e-1 4.536446936465e-1 4.868005396274e-2 2.953036514018e-2 1.218701427585e-2 2.457005002593e-2 4.590960436499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975533847240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944167917779e-1 5.882321637203e-1 4.093242902603e-1 5.562700303640e-1 3.958609219445e-1 5.110295234045e-1 2.873887057990e-1 5.561812812386e-1 5.076543847175e-2 4.525152094169e-2 6.924615875182e-2 6.353979911596e-2 4.802722144984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996155567240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969108684853e-1 5.839497666222e-1 3.801462899391e-1 6.024171474396e-1 4.037396740437e-1 5.118196246052e-1 2.889525572740e-1 5.431935257521e-1 5.983458091158e-2 6.417744425217e-2 5.261816010673e-2 5.890112022645e-2 4.949480758182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024309058957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006884528907e-1 5.063085485730e-1 4.611487618515e-1 7.580833030885e-1 4.552653441301e-1 5.062596126873e-1 1.797714152329e-1 4.915793452653e-1 4.972947984974e-2 3.449166814759e-2 3.662984922451e-3 2.995765647987e-2 4.736248583812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989537765498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989334406292e-1 5.810619726648e-1 4.028854826858e-1 5.970410862878e-1 3.784097481257e-1 5.352356437255e-1 2.944083414822e-1 5.228685670263e-1 5.235811924371e-2 5.581124434207e-2 5.690549808246e-2 5.943131190328e-2 5.418730929943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979204706657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881618460993e-1 5.884596512106e-1 3.845012925675e-1 5.527400923540e-1 4.206195813033e-1 5.439302396269e-1 3.061215375736e-1 5.097149085807e-1 4.680040931361e-2 6.401475438701e-2 6.912651534726e-2 5.163937380313e-2 5.337450449045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020227445918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004995230013e-1 5.052401895029e-1 4.660272235826e-1 7.650512474727e-1 4.525147065491e-1 4.770900219440e-1 1.808718076064e-1 5.102270748248e-1 4.618528795891e-2 2.667840737887e-2 5.506065995225e-3 3.535019306225e-2 4.898569703853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994419909184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787060819701e-1 5.175228344631e-1 4.570525802672e-1 7.528303575690e-1 4.419413749412e-1 4.941749779106e-1 1.812657991119e-1 5.061073749210e-1 4.756867028717e-2 3.064697951535e-2 3.715061034953e-3 3.635713285610e-2 4.653068433668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978561559880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878258871328e-1 5.896955656584e-1 3.862016795320e-1 5.599800122314e-1 4.176602258791e-1 5.473716887445e-1 2.939540945856e-1 5.168413415190e-1 4.712100233601e-2 6.093243450148e-2 6.734501599654e-2 5.021106897071e-2 5.342154279258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997980010943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032727831373e-1 5.788209968969e-1 4.016619241880e-1 5.973569303959e-1 3.958030498280e-1 5.315358756058e-1 2.939410354352e-1 5.139016512276e-1 5.149057421807e-2 5.813282396221e-2 5.821122633056e-2 5.891648693904e-2 5.493465277867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018983817737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022642249518e-1 5.035522750674e-1 4.949776282414e-1 7.523265425380e-1 4.507928916181e-1 4.490706671481e-1 1.924265266298e-1 5.130762971215e-1 4.515564544639e-2 2.441203886370e-2 8.026728558886e-3 3.546416355279e-2 4.743818799892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995296777136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858844913545e-1 5.152313498113e-1 4.524245979875e-1 7.530737803888e-1 4.501458101980e-1 4.940253837480e-1 1.789494936514e-1 5.029046584109e-1 4.677396490021e-2 3.168743930019e-2 3.813078638911e-3 3.347049812235e-2 4.691223062415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975092335482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844672962910e-1 5.921584281356e-1 4.009519855708e-1 5.579547551864e-1 3.949166533224e-1 5.404302336024e-1 2.984715257465e-1 5.266397841130e-1 4.819236347920e-2 5.799685344767e-2 6.800733352747e-2 5.332365875105e-2 5.158146430871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027833538976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042380751617e-1 5.073653958811e-1 4.371930989667e-1 7.683257413982e-1 5.085112264578e-1 5.164329921305e-1 1.758304441607e-1 4.501257930097e-1 4.856933412754e-2 3.156913490357e-2 1.012086745170e-2 2.341772477194e-2 4.613371055489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994707096085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784131004490e-1 5.174681917821e-1 4.556561131765e-1 7.460343741203e-1 4.406276952582e-1 5.053883135623e-1 1.865511399981e-1 4.982201591300e-1 4.968035604128e-2 3.557948809632e-2 3.298623820844e-3 3.245510582529e-2 4.533443482439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990574804974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779114472302e-1 5.188206629276e-1 4.486592521425e-1 7.508971280312e-1 4.439418899156e-1 5.029920119241e-1 1.786200936382e-1 5.051201077700e-1 4.755078257528e-2 3.319577798702e-2 3.290909096982e-3 3.311184462073e-2 4.646289711464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034106526357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186272847012e-1 4.966844802966e-1 4.752857755178e-1 7.460702379654e-1 4.836152944791e-1 4.859150148144e-1 2.035763767408e-1 4.647654754196e-1 4.786528656499e-2 2.612534317557e-2 1.344211641415e-2 2.768041187581e-2 4.445342839162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983937651566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825153919378e-1 5.887014234552e-1 3.913930916393e-1 5.845536614515e-1 3.938356172413e-1 5.366176262471e-1 3.024572314021e-1 5.156814654971e-1 5.060949086431e-2 6.224159972700e-2 5.884351741222e-2 5.941953163771e-2 5.706800305371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021741093160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049574878122e-1 5.032314578003e-1 4.746398657977e-1 7.579234081082e-1 4.590349237218e-1 4.676435461351e-1 1.866299467767e-1 5.055283176061e-1 4.571368059902e-2 2.640266779891e-2 6.345205349691e-3 3.521301186895e-2 4.847757378547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017902596310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983051448644e-1 5.057212504227e-1 4.684251198648e-1 7.531476072759e-1 4.501705564726e-1 4.905926943626e-1 1.950527735924e-1 4.943821368495e-1 4.781668069556e-2 3.029819670354e-2 6.897070098605e-3 3.135594905505e-2 4.573741605252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010770524021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929317503292e-1 5.090831924552e-1 4.603223651192e-1 7.512450267570e-1 4.454098540240e-1 4.943893069503e-1 1.965369966324e-1 4.972854502080e-1 4.799284953913e-2 3.039982175397e-2 7.489647223582e-3 3.151819958717e-2 4.616606344237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994447454590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984020375994e-1 5.791908480118e-1 4.007518891011e-1 5.905096647196e-1 4.007366076140e-1 4.723400834217e-1 2.998775604677e-1 5.643432023402e-1 5.422964140325e-2 5.089722779089e-2 6.502205581564e-2 6.604324048328e-2 5.210339582106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996091471859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.079097514606e-1 5.755612081436e-1 4.029209404743e-1 5.987727392745e-1 4.068405228511e-1 4.684364741800e-1 2.962587931097e-1 5.548273082952e-1 5.495089848670e-2 5.207594122390e-2 6.262880961461e-2 6.403667150736e-2 5.087141323767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008734368122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924495684867e-1 5.093362278793e-1 4.584986464326e-1 7.519710435596e-1 4.439581250461e-1 4.969027919157e-1 1.956156009650e-1 4.957866901993e-1 4.857280202011e-2 3.207026783778e-2 6.530888884999e-3 3.119814958439e-2 4.584356531029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014087995895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891877204634e-1 5.128940902408e-1 4.663521737516e-1 7.540178112450e-1 4.431764502106e-1 4.802205833192e-1 1.848912342591e-1 5.210909446796e-1 4.607951333071e-2 2.620478992924e-2 5.288616997433e-3 3.572418076509e-2 4.895988670328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999244956677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767387738470e-1 5.197010102949e-1 4.327968053392e-1 7.575022822301e-1 4.497421064889e-1 5.104590382896e-1 1.790112107160e-1 5.058251520159e-1 4.711964667164e-2 3.415346335918e-2 2.718862750806e-3 3.499391182860e-2 4.848269284539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956246569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763519580561e-1 5.202078162784e-1 4.456223516636e-1 7.532711117127e-1 4.454545567304e-1 4.999636992336e-1 1.802635219949e-1 5.067160522926e-1 4.667544633636e-2 3.379240692905e-2 3.346411693218e-3 3.483416973879e-2 4.845674390969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016978378249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961501354554e-1 5.076841376217e-1 4.654654924150e-1 7.621903503573e-1 4.456298011955e-1 4.801880370093e-1 1.815904253276e-1 5.164741879201e-1 4.604358272633e-2 2.665188440558e-2 4.970432352617e-3 3.515367295857e-2 4.878623850411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995158842808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757666103445e-1 5.205968105987e-1 4.462319433527e-1 7.519477154849e-1 4.440790696986e-1 5.081914911175e-1 1.784204752187e-1 5.047725048071e-1 4.835820388090e-2 3.416510736449e-2 2.442096908514e-3 3.331150527781e-2 4.687530875392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993533778605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764040357599e-1 5.194585757151e-1 4.463784977907e-1 7.513994760679e-1 4.386262168723e-1 5.033352568941e-1 1.801534485037e-1 5.127806473509e-1 4.755981241116e-2 3.330877110497e-2 2.879527848773e-3 3.378817983455e-2 4.746133245137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997245554150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789730398350e-1 5.173225771814e-1 4.485689558223e-1 7.622997002656e-1 4.426678759948e-1 5.012212012091e-1 1.745902042118e-1 5.072365072715e-1 4.697162547612e-2 3.307596880379e-2 2.177189941413e-3 3.471219016262e-2 4.742851797465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997662864108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817565721648e-1 5.169725786908e-1 4.455588906479e-1 7.625039814343e-1 4.442279799468e-1 5.055498487250e-1 1.704996541187e-1 5.072361413535e-1 4.678809020834e-2 3.265501728227e-2 1.649110683489e-3 3.437239517512e-2 4.789260367653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020568380895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985732720064e-1 5.059393167985e-1 4.669906530632e-1 7.622515063280e-1 4.556205942322e-1 5.016080328072e-1 1.810881913540e-1 4.843053157791e-1 4.973566703609e-2 3.471192646261e-2 5.423149241771e-3 2.868104745446e-2 4.563970833182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993611271273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766485725431e-1 5.186367352090e-1 4.359821972429e-1 7.529153205982e-1 4.539825979991e-1 5.119540753290e-1 1.810097372751e-1 4.977638462029e-1 4.713574489713e-2 3.574129241545e-2 3.055513013810e-3 3.148809508245e-2 4.729754346477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017053055040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995746456630e-1 5.055542350804e-1 4.545225587266e-1 7.487754043359e-1 4.812765137075e-1 5.064148237842e-1 1.925090440716e-1 4.672239675964e-1 4.749384296419e-2 3.287382220433e-2 7.390492135376e-3 2.767915510168e-2 4.576454966884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997155603776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029681443281e-1 5.787322950967e-1 3.921277422540e-1 6.103062538021e-1 3.948749842993e-1 5.064709152863e-1 2.910356315314e-1 5.397436904182e-1 6.025368216056e-2 6.440078591301e-2 5.230958287713e-2 5.386426044632e-2 5.006763536308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015812741856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942486286916e-1 5.104875610550e-1 4.653339914880e-1 7.488421390347e-1 4.660049076288e-1 4.994512575116e-1 1.888985525510e-1 4.803526009957e-1 4.796032630619e-2 3.370133164910e-2 7.121064804518e-3 2.703580443302e-2 4.637457570638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982616711694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929970122581e-1 5.852014314461e-1 4.128498409583e-1 5.689951372786e-1 3.959181152686e-1 5.037831218855e-1 2.938554954486e-1 5.496136881009e-1 5.331955482721e-2 5.112400497379e-2 6.522495837556e-2 6.311938131895e-2 4.661496955330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996331093939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044128720718e-1 5.783128156144e-1 4.066721080492e-1 5.956507934938e-1 3.966931019211e-1 5.063562874178e-1 2.916435110884e-1 5.375499745467e-1 5.703157516324e-2 5.929995048944e-2 5.829815759577e-2 5.631113460810e-2 4.809881187889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017610367921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004696788104e-1 5.043107650900e-1 4.600498930003e-1 7.492478971973e-1 4.868922473957e-1 5.004734612880e-1 1.945354491804e-1 4.612746136795e-1 4.708063575352e-2 3.225541328312e-2 8.517754472560e-3 2.732867937736e-2 4.517387939303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994503101182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831304873739e-1 5.165419660552e-1 4.510050282420e-1 7.584180799264e-1 4.452140604770e-1 5.003299617415e-1 1.738237070185e-1 5.054272135961e-1 4.718061836305e-2 3.145081603928e-2 2.660314860235e-3 3.223364251294e-2 4.708720497583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993016851962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789009027849e-1 5.180371373869e-1 4.378933352006e-1 7.520561306882e-1 4.509039090095e-1 5.070265158142e-1 1.813642103228e-1 5.032060403936e-1 4.606483675417e-2 3.299706925444e-2 3.252523050518e-3 3.276794907024e-2 4.854629223190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994566225577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811377643087e-1 5.179571830395e-1 4.416290905947e-1 7.517355005760e-1 4.546606707608e-1 5.038807318421e-1 1.782739038063e-1 5.014749808820e-1 4.574375866742e-2 3.334633947878e-2 3.401615023027e-3 3.262761816684e-2 4.869706843033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994622264202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798769978650e-1 5.177117390582e-1 4.494108338730e-1 7.561858564213e-1 4.436283023558e-1 5.058941583817e-1 1.761768009011e-1 5.015311139259e-1 4.815085667805e-2 3.367857769855e-2 2.656272379379e-3 3.317726084907e-2 4.654349381513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994854369263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830352686514e-1 5.163973163689e-1 4.503122569218e-1 7.619352919164e-1 4.468272330371e-1 4.970966908526e-1 1.719877787529e-1 5.059837253912e-1 4.653981347270e-2 3.217617298658e-2 2.223496353969e-3 3.258559947684e-2 4.775372508013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995340053342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814445176832e-1 5.171719489494e-1 4.455868079400e-1 7.605374182224e-1 4.487751790960e-1 5.060768584485e-1 1.719989005750e-1 5.028490611551e-1 4.745785227324e-2 3.233089721092e-2 1.731685416946e-3 3.217303320947e-2 4.720589316221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994848484455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814641013099e-1 5.164860810685e-1 4.491063417013e-1 7.574258324529e-1 4.471598101576e-1 5.023301581377e-1 1.768907207647e-1 5.008656749604e-1 4.766319089284e-2 3.273723281778e-2 2.591784956701e-3 3.358024347954e-2 4.654731175523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018788837713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001052028434e-1 5.065479977115e-1 4.782524791646e-1 7.567067722804e-1 4.507065372883e-1 4.667052734193e-1 1.842684944066e-1 5.135622407528e-1 4.535853834990e-2 2.534249748722e-2 5.726640798379e-3 3.652462401784e-2 4.898153919252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997212616024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780056703179e-1 5.187080219998e-1 4.436402901699e-1 7.554118263896e-1 4.482754468112e-1 5.070487648934e-1 1.785436648647e-1 5.028697705067e-1 4.820208426611e-2 3.363254716695e-2 2.642059542648e-3 3.363033895975e-2 4.660213013553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995149595983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807335732459e-1 5.171976453735e-1 4.497343541886e-1 7.576039288151e-1 4.435192328359e-1 5.022211816344e-1 1.765518471282e-1 5.036778789277e-1 4.791143734783e-2 3.359531903258e-2 2.653727515286e-3 3.313753592162e-2 4.661193401620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019195016317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996606708480e-1 5.065412042057e-1 4.525451056527e-1 7.561270721691e-1 4.827549820946e-1 5.002097359184e-1 1.863157794211e-1 4.736472711148e-1 4.708442309711e-2 3.331581780681e-2 6.316473052683e-3 2.788198897681e-2 4.679449195865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994353196298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984951906019e-1 5.831004636760e-1 3.915059705428e-1 5.890724990744e-1 4.105965196769e-1 5.366704948567e-1 2.919364001739e-1 5.096763500363e-1 4.922510579572e-2 6.303747112763e-2 5.958441689786e-2 5.614528923967e-2 5.530702459813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997215456665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755198369762e-1 5.199414793641e-1 4.496600385641e-1 7.577074775863e-1 4.444044807006e-1 4.986557058647e-1 1.800010299127e-1 5.049786566392e-1 4.757158961544e-2 3.399972001893e-2 2.422069447658e-3 3.517696036462e-2 4.717641161023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007640773432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890847059323e-1 5.137225943990e-1 4.729158257917e-1 7.527787219203e-1 4.411325215694e-1 4.688373967893e-1 1.847997811973e-1 5.226529362040e-1 4.579065526192e-2 2.522103804011e-2 6.163214369783e-3 3.553770500523e-2 4.900367695146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974949279971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936863072867e-1 5.870695631602e-1 3.993449363646e-1 5.771796897040e-1 3.849262833951e-1 5.435895550858e-1 2.846846598336e-1 5.261957329588e-1 5.037763222409e-2 5.603853436324e-2 6.294785846003e-2 5.769238503369e-2 5.121614210067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036190104648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.177431706937e-1 4.964420510259e-1 4.741279073151e-1 7.687402907229e-1 4.717449170532e-1 4.695489832904e-1 1.834734392454e-1 4.944315954662e-1 4.612154520645e-2 2.678109980249e-2 9.435705978444e-3 2.930120364470e-2 4.829819520361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021812691868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946168377355e-1 5.095292178456e-1 4.494712892845e-1 7.697781751919e-1 4.713977738839e-1 4.986648609012e-1 1.753443415376e-1 4.873548106947e-1 4.717075660415e-2 3.643877971792e-2 5.165180809509e-3 2.892084452904e-2 4.795982313245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006418718832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827471959772e-1 5.141167810478e-1 4.445561439718e-1 7.747749011150e-1 4.536316045897e-1 4.994445863920e-1 1.720261225985e-1 4.992453672597e-1 4.662961189649e-2 3.427232145441e-2 1.661266957072e-3 3.562829469702e-2 4.768452087540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000101145270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796734617723e-1 5.165282990872e-1 4.482827501171e-1 7.518902681013e-1 4.550683208918e-1 4.978473545689e-1 1.840525885908e-1 4.988315869115e-1 4.663365330543e-2 3.509659511538e-2 3.361706024729e-3 3.548678707494e-2 4.734777370823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992515584560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781628156901e-1 5.195393363514e-1 4.463657658615e-1 7.513544309713e-1 4.434163755709e-1 5.083619423471e-1 1.789911916773e-1 5.005325732110e-1 4.921244029345e-2 3.379896266505e-2 2.493817548644e-3 3.416291054105e-2 4.612302183097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985648717792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889181029826e-1 5.866644394568e-1 3.845908903966e-1 5.939753363548e-1 3.892541447792e-1 5.475350781057e-1 2.890058931961e-1 5.223408568397e-1 5.078471790796e-2 6.161921095953e-2 5.849027577282e-2 5.717971082599e-2 5.529006021458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980690658977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956871614213e-1 5.852969470241e-1 3.936714130565e-1 5.766192949838e-1 3.957062774583e-1 5.441969350653e-1 2.899113258056e-1 5.202806056743e-1 4.995198935291e-2 5.849368809694e-2 6.476202368095e-2 5.467251901604e-2 5.144047834036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014323783820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934792370089e-1 5.106320691486e-1 4.743076235479e-1 7.611499739279e-1 4.465623451793e-1 4.673655997798e-1 1.819127579640e-1 5.179569143355e-1 4.606582642354e-2 2.523500216350e-2 5.684152195093e-3 3.524217762021e-2 4.873010452576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996404461798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798099542513e-1 5.174926284816e-1 4.485087848858e-1 7.548458003803e-1 4.480142056148e-1 5.030211973893e-1 1.782872000808e-1 5.026208774122e-1 4.777513479062e-2 3.302264267340e-2 2.591018615851e-3 3.381647857001e-2 4.659853865180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997518638247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792750953881e-1 5.182231150186e-1 4.412092085218e-1 7.572079626905e-1 4.439623559754e-1 5.081540937564e-1 1.762233915342e-1 5.094703824710e-1 4.714190626789e-2 3.293711655358e-2 1.993744474122e-3 3.347441846801e-2 4.824584712714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010901793833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915529275807e-1 5.108852921493e-1 4.421674885692e-1 7.535372060809e-1 4.698349075330e-1 5.121350012175e-1 1.844997422764e-1 4.849756125627e-1 4.788003421204e-2 3.319419561197e-2 5.283170220501e-3 2.799283347000e-2 4.696338234859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995007831241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801812500141e-1 5.178272778823e-1 4.505275740496e-1 7.549295850979e-1 4.407905119802e-1 5.060872861674e-1 1.765820137142e-1 5.038691023456e-1 4.833488908720e-2 3.347111271875e-2 2.792113378539e-3 3.319469960023e-2 4.642041520468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994273055400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827024132096e-1 5.170338595658e-1 4.423993320309e-1 7.503439276860e-1 4.554404885799e-1 5.017718146765e-1 1.801830389650e-1 5.011220462012e-1 4.546242989479e-2 3.289783442055e-2 3.806739028229e-3 3.252741848515e-2 4.858171265621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978899127341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949618020191e-1 5.850392215958e-1 4.320289013648e-1 5.513470142286e-1 3.899535346397e-1 4.934375388742e-1 2.981227282283e-1 5.561433707193e-1 5.030560813190e-2 4.425293396568e-2 7.219469208207e-2 6.458904896053e-2 4.652273253140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017796925085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947047464723e-1 5.105617169112e-1 4.658764807763e-1 7.543485798981e-1 4.684952395047e-1 4.965960314555e-1 1.857468122286e-1 4.801145952107e-1 4.741611153203e-2 3.209001719903e-2 7.271575507302e-3 2.792815501661e-2 4.664686337277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998540096896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769196358792e-1 5.195414878865e-1 4.455474690594e-1 7.596106406932e-1 4.448580539084e-1 5.055374151960e-1 1.750901703109e-1 5.071678164878e-1 4.766924967182e-2 3.448905080895e-2 1.864065661104e-3 3.264160829760e-2 4.760343303499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001838307477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813135208391e-1 5.155960623299e-1 4.513155012571e-1 7.626100175845e-1 4.434199195656e-1 5.019667454695e-1 1.781765796592e-1 5.029192158984e-1 4.788202333282e-2 3.466511665991e-2 2.750716054566e-3 3.297139735446e-2 4.625149147240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995570150023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788519470549e-1 5.176527924324e-1 4.412441905856e-1 7.534269248130e-1 4.531845467058e-1 5.079140939579e-1 1.804742787427e-1 4.972120625606e-1 4.747086216579e-2 3.553132260439e-2 3.244291234080e-3 3.248084340926e-2 4.688199375639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019421423622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969910322266e-1 5.067067741329e-1 4.650309877797e-1 7.685297538546e-1 4.503848208443e-1 5.018653662874e-1 1.785525500057e-1 4.882112160045e-1 4.943787276922e-2 3.333559934768e-2 5.690379274581e-3 2.899802642975e-2 4.568704466459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002374502490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830878483300e-1 5.160172003770e-1 4.525028341543e-1 7.630196196555e-1 4.406071953446e-1 5.068130363106e-1 1.720638491645e-1 5.022757497981e-1 4.949691188984e-2 3.667622346005e-2 1.718732631095e-3 3.269683080720e-2 4.539847056720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997364925377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765243342119e-1 5.191493544525e-1 4.470275187687e-1 7.579239353128e-1 4.472386483383e-1 5.014339201380e-1 1.759339893097e-1 5.068669307149e-1 4.687754405298e-2 3.543552440745e-2 2.351267137805e-3 3.286359465138e-2 4.773836388040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015240009203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916114338519e-1 5.111191477363e-1 4.465140971859e-1 7.568249580549e-1 4.771057243373e-1 5.085232182750e-1 1.830536613276e-1 4.787512913026e-1 4.779835299516e-2 3.381077722504e-2 5.788285304647e-3 2.723795036215e-2 4.710111124429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998772599280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812792784087e-1 5.170560070663e-1 4.437607329570e-1 7.624453699302e-1 4.491529701591e-1 5.035145728435e-1 1.740291200487e-1 5.038938015761e-1 4.672443767346e-2 3.354137099948e-2 1.930279503368e-3 3.336762642989e-2 4.807703168396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998215769230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819171871901e-1 5.160421148795e-1 4.436082103746e-1 7.630701994062e-1 4.506304240067e-1 5.035887376121e-1 1.728524575343e-1 5.038390939020e-1 4.680140382501e-2 3.317457341202e-2 2.069746708324e-3 3.310302646049e-2 4.751859391901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998250459955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803155734040e-1 5.170751812841e-1 4.460216800056e-1 7.557425312702e-1 4.417237335386e-1 5.047395659974e-1 1.792954683830e-1 5.094211152224e-1 4.762524407562e-2 3.196856681724e-2 2.622713058439e-3 3.448243613485e-2 4.721665076322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987721406637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929320127452e-1 5.858081203884e-1 3.977131812025e-1 5.949137002026e-1 3.825872532843e-1 5.397541473793e-1 2.879111025036e-1 5.235121090270e-1 5.141184985100e-2 5.878584050694e-2 5.760874667935e-2 6.053482710659e-2 5.424851575978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975157227963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935938659212e-1 5.869539519137e-1 3.790268273660e-1 5.794222232392e-1 4.011898288154e-1 5.520711226241e-1 2.837105041163e-1 5.224098299052e-1 4.836378372405e-2 6.089804868451e-2 6.414122223904e-2 5.072585271155e-2 5.265016670251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015152893896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917363784683e-1 5.103170348007e-1 4.629341714989e-1 7.681611633073e-1 4.491499104434e-1 4.795365406102e-1 1.761147881116e-1 5.163153873876e-1 4.643321514748e-2 2.644070006875e-2 4.185805563483e-3 3.440402662407e-2 4.942377186457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996284557862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770016391197e-1 5.188898052803e-1 4.519289232857e-1 7.528554398644e-1 4.440283652209e-1 4.982285415553e-1 1.800847082741e-1 5.068864649854e-1 4.734126065495e-2 3.476233615763e-2 2.842270967982e-3 3.448882059970e-2 4.694598189581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022273725351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010181006534e-1 5.055138256207e-1 4.621159300726e-1 7.663739893613e-1 4.569557732821e-1 4.795956169855e-1 1.761440577163e-1 5.109513940645e-1 4.625443008874e-2 2.684600107777e-2 3.788595215629e-3 3.677669646987e-2 4.993931474246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015810820297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974977163314e-1 5.080919154809e-1 4.428958011212e-1 7.665099278391e-1 4.686109566515e-1 5.102395008195e-1 1.752532108401e-1 4.846652696630e-1 4.879287242393e-2 3.339834339015e-2 3.552699594382e-3 2.937557809166e-2 4.692702805046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998031013923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792650717157e-1 5.174667751039e-1 4.501189525439e-1 7.616683672554e-1 4.393396737231e-1 5.047861638523e-1 1.761391963419e-1 5.052307424756e-1 4.844202301329e-2 3.426847934977e-2 2.155229568645e-3 3.293565132444e-2 4.621468765505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997863995558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792728882794e-1 5.177806799987e-1 4.407205056378e-1 7.628695503955e-1 4.483779039262e-1 5.047932686303e-1 1.723184750099e-1 5.078544529859e-1 4.675841737001e-2 3.454699403369e-2 1.716675626983e-3 3.269973525925e-2 4.815444840426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986529591577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863256328402e-1 5.861769225393e-1 4.052821243147e-1 5.911990035295e-1 3.837178571204e-1 5.319758782715e-1 2.977324551098e-1 5.190647399863e-1 5.207877779223e-2 5.929811225040e-2 5.796322869864e-2 6.113644368551e-2 5.457841543867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014041265161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974289119965e-1 5.073747164513e-1 4.512968499310e-1 7.555811751406e-1 4.672585658996e-1 5.022952838586e-1 1.835095991093e-1 4.867516470252e-1 4.735841322448e-2 3.283172199965e-2 5.122567342449e-3 2.964135910028e-2 4.759045408166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992619117534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774948439394e-1 5.193613511888e-1 4.415818064335e-1 7.536541781333e-1 4.452052683834e-1 5.085119697449e-1 1.785456723743e-1 5.050746839527e-1 4.800575492154e-2 3.320133245884e-2 2.655658183701e-3 3.262180521347e-2 4.670479260654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992972711628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765027409916e-1 5.188086088926e-1 4.506968417920e-1 7.532014668797e-1 4.358913400182e-1 5.013658387324e-1 1.806020468821e-1 5.125428770747e-1 4.783400714775e-2 3.233512018224e-2 2.769485228368e-3 3.355905809498e-2 4.686327971097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017099817046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962152296955e-1 5.082110248036e-1 4.468825238978e-1 7.511937614380e-1 4.817180738685e-1 5.067299779370e-1 1.901762930277e-1 4.745572338164e-1 4.707837614845e-2 3.378127570996e-2 7.323092667641e-3 2.636726843345e-2 4.686568560209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975888372252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901981943745e-1 5.866867166983e-1 3.821515832238e-1 5.652817928430e-1 4.138851234470e-1 5.484082234819e-1 2.977882496642e-1 5.129933121894e-1 4.794463097716e-2 6.141425235121e-2 6.782534801490e-2 5.010074636294e-2 5.121019862360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015071867580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930358199783e-1 5.102846928119e-1 4.630884024642e-1 7.607062850588e-1 4.448525398550e-1 4.819416545447e-1 1.789235160952e-1 5.199958309857e-1 4.662298885497e-2 2.629924172981e-2 4.712137966566e-3 3.565198028326e-2 4.895677695129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997593552867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791886227811e-1 5.184175414872e-1 4.438782760798e-1 7.559651576577e-1 4.427287309285e-1 5.065010448086e-1 1.796425179978e-1 5.049425009344e-1 4.811813404492e-2 3.330798560259e-2 2.836769868596e-3 3.499255072180e-2 4.707371995417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994551138818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787466423264e-1 5.185790490402e-1 4.457663336882e-1 7.604912379156e-1 4.478826403175e-1 5.059727424330e-1 1.725003461238e-1 5.033461517657e-1 4.747371573253e-2 3.224949030992e-2 1.893484858815e-3 3.254013485787e-2 4.710916944832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999534087289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812605552536e-1 5.168649570707e-1 4.501138099937e-1 7.571442673570e-1 4.474751392673e-1 4.992983525934e-1 1.793501565991e-1 5.044372526897e-1 4.668595276115e-2 3.252143576845e-2 3.027411274091e-3 3.356605369455e-2 4.778874296616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999052565067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824381868181e-1 5.156829758352e-1 4.545765424476e-1 7.546385901384e-1 4.437687214160e-1 4.950622477284e-1 1.805852148768e-1 5.069790072866e-1 4.722106633449e-2 3.230171914618e-2 3.770350358732e-3 3.503608658193e-2 4.699185609855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017856446684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988378332385e-1 5.062484443526e-1 4.871370876139e-1 7.488684369623e-1 4.496261055317e-1 4.571592543658e-1 1.921142925423e-1 5.166187214463e-1 4.498556604313e-2 2.451732008055e-2 7.623174772506e-3 3.614405911038e-2 4.797615062384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992982806602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804682023377e-1 5.179326147330e-1 4.403963888114e-1 7.501807328030e-1 4.491868082278e-1 5.039234486346e-1 1.794953750990e-1 5.064810417309e-1 4.603550216902e-2 3.272408463031e-2 2.980433293713e-3 3.420061604550e-2 4.897755808593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995517746847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807956583713e-1 5.175489002416e-1 4.488238763788e-1 7.605089397309e-1 4.442471020497e-1 5.038197751569e-1 1.721555400414e-1 5.058701417819e-1 4.773136574663e-2 3.214316907925e-2 2.103866082653e-3 3.286842218411e-2 4.690099000189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997993487866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828408854749e-1 5.154997435371e-1 4.535379745822e-1 7.581017503935e-1 4.480151061340e-1 4.981579433662e-1 1.777379489062e-1 5.008088586219e-1 4.759518944730e-2 3.182346040689e-2 3.303087025768e-3 3.429845414701e-2 4.627308582247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997563552704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823122135227e-1 5.163444744582e-1 4.464210109080e-1 7.579081484611e-1 4.464365966757e-1 5.022371320850e-1 1.772141465250e-1 5.064711695382e-1 4.702196458305e-2 3.149615133645e-2 3.206868730263e-3 3.317530518840e-2 4.731837069156e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994410880836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208580289900e0 4.040092584043e-1 1.170090913134e0 1.139436351957e0 1.872370991967e0 1.440718907112e-1 7.681413831606e-2 -6.890921788937e-2 5.250718292226e-3 1.680230945106e-2 1.264660109388e-2 9.631105958732e-3 3.615529539957e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993951593236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216704612013e0 3.992504089824e-1 1.694636781277e0 1.130006254308e0 1.357121265898e0 -1.472763881832e-2 7.462420297385e-2 8.889667630357e-2 4.026601919081e-3 1.122096641081e-2 1.261017066860e-2 1.472396994374e-2 4.857321356375e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982287260410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198897893616e0 4.098176043201e-1 1.697123591077e0 1.128750219186e0 1.340323817477e0 -1.189305947234e-2 7.565379491141e-2 9.596161087506e-2 3.886776196536e-3 1.137779961787e-2 1.284208333494e-2 1.497485604490e-2 4.570273226183e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992759148252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207315355484e0 4.049050314851e-1 1.165212745614e0 1.141796297039e0 1.872491282056e0 1.443833445417e-1 7.690440842496e-2 -6.812110015353e-2 5.101352570411e-3 1.721661086297e-2 1.239141107622e-2 9.749139106881e-3 3.413270145578e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992992928768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221004204637e0 3.974597248572e-1 1.691569409219e0 1.139319560265e0 1.345079065883e0 -1.339436816102e-2 7.521275508940e-2 8.955578505128e-2 4.009644486555e-3 1.113270952482e-2 1.256399930664e-2 1.472458625854e-2 4.755852349157e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988171034118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207568103646e0 4.041903452523e-1 1.692681217822e0 1.127469038221e0 1.348656162287e0 -1.134318650657e-2 7.635468119533e-2 9.466692972385e-2 4.187616981339e-3 1.122709324472e-2 1.289822902938e-2 1.478584941737e-2 4.828953804938e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995945233403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229221494146e0 3.934328998104e-1 1.171711959317e0 1.141534035396e0 1.867619160169e0 1.390747346889e-1 7.406844290441e-2 -6.758462003629e-2 5.043016845125e-3 1.634459133505e-2 1.262261610316e-2 9.101742126178e-3 3.755160597817e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992012114172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216101538839e0 4.019664967104e-1 1.659165211201e0 1.125153505550e0 1.391874046495e0 -4.726364168450e-3 7.656965661842e-2 7.794646026116e-2 3.741628882396e-3 1.149902163231e-2 1.244267852012e-2 1.548716304090e-2 4.791070589580e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948067196595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.154185850231e0 4.340849932806e-1 1.114843383215e0 1.115001529317e0 1.838200817179e0 1.942639702425e-1 8.852347072535e-2 -4.317937493626e-2 5.436302396746e-3 1.751254689147e-2 1.532446194977e-2 9.585688005323e-3 4.283558096120e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985738075719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206109334448e0 4.069137886684e-1 1.668924071938e0 1.123444627055e0 1.370722492850e0 -5.274794643340e-3 7.990338174341e-2 8.654703894822e-2 3.930344415383e-3 1.149512782651e-2 1.250835476962e-2 1.562378339218e-2 4.890524306300e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981733864191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205808084539e0 4.070470088659e-1 1.678720438612e0 1.118469596722e0 1.370739880132e0 -7.624093952522e-3 7.689540037184e-2 8.440374836733e-2 3.730059742986e-3 1.143520904719e-2 1.249715255374e-2 1.515617171829e-2 4.455207471124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981289787384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199207360301e0 4.097169244828e-1 1.709560160701e0 1.115601836775e0 1.330986604661e0 -1.286943538986e-2 7.805546385046e-2 1.025379042889e-1 4.126179720620e-3 1.123151127816e-2 1.317004447166e-2 1.508267209268e-2 4.882560150907e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971253629114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189413806298e0 4.162169266050e-1 1.677695103996e0 1.116087932349e0 1.346700698088e0 -4.432841494628e-3 7.941901828414e-2 1.016704736396e-1 4.027724171511e-3 1.156129205498e-2 1.305708855558e-2 1.518491299116e-2 4.651493576627e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965881954773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176771339164e0 4.223645090920e-1 1.678830791479e0 1.112500921101e0 1.336725384955e0 -9.221447037989e-4 8.148606002080e-2 1.088702606839e-1 4.117157183501e-3 1.149822094608e-2 1.368391691461e-2 1.514503950283e-2 4.810498434189e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004899986777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.239068435024e0 3.877410880627e-1 1.693785444445e0 1.150531600016e0 1.358156965810e0 -1.828410617217e-2 6.968833636981e-2 7.806149652687e-2 3.930922966844e-3 1.093597231573e-2 1.207435373518e-2 1.437596375114e-2 4.833513925521e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981862722201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205951442171e0 4.057026951587e-1 1.160432163026e0 1.127038151659e0 1.855213434487e0 1.566732171377e-1 7.916951129695e-2 -5.705988373447e-2 5.279006159021e-3 1.674709097269e-2 1.346197310956e-2 9.185334324049e-3 4.068586433840e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981572940514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203296804617e0 4.071693591233e-1 1.164587158794e0 1.131527853710e0 1.853454069809e0 1.562026597451e-1 7.698608362060e-2 -6.017271778261e-2 5.282489868721e-3 1.655960679533e-2 1.338089098395e-2 9.291041668558e-3 4.007639560848e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965125616741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175330670725e0 4.227790008586e-1 1.670012189000e0 1.123862111312e0 1.330841248394e0 2.131737310900e-3 8.121250215826e-2 1.094728411288e-1 4.248911964718e-3 1.161362694107e-2 1.363190764671e-2 1.514136316429e-2 4.847506137539e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.516188036020e-2" y3="-1.638390087047e-2" z3="3.285889587902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187019230169e0" y3="6.931770403569e-1" z3="-7.790271915689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152009775290e0" y3="2.137966891617e0" z3="-3.343782473418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.395058597447e-2" y3="2.888714142921e0" z3="5.967942877321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518516692518e0" y3="-5.302115811882e-3" z3="7.297421287006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273383431170e0" y3="6.819004750202e-1" z3="-2.194408330933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280370479281e0" y3="2.191925154199e0" z3="-1.362161428322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517423911906e0" y3="2.867225220921e0" z3="1.863146414857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953741532648e0" y3="1.814783894249e-2" z3="3.513708850901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712288805921e0" y3="7.206209913166e-1" z3="3.014271765500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689048876982e0" y3="2.143499683663e0" z3="2.567460407975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906819928781e0" y3="2.892469198628e0" z3="-1.892118833614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379613612313e0" y3="-1.216278538553e-2" z3="-4.864020906795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182460146692e0" y3="6.922018888052e-1" z3="-1.268371397922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209002466140e0" y3="2.145077382364e0" z3="-3.556734662305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403470195801e0" y3="2.877895839304e0" z3="2.600490218685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882244286970e0" y3="-1.668592583804e-2" z3="1.101029093251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651522469680e0" y3="6.864438840439e-1" z3="-2.262325863979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663311285674e0" y3="2.192942554017e0" z3="-9.771859123402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866429047953e0" y3="2.854600778921e0" z3="3.677491235275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230203949781e1" y3="-1.152485297406e-2" z3="2.021722727990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106729533345e1" y3="7.018235253208e-1" z3="2.170615518450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106660010338e1" y3="2.139314823737e0" z3="3.568913023212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227728866723e1" y3="2.862784291597e0" z3="4.029035186711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471891524468e1" y3="1.455933520219e-2" z3="-4.651031730616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351602416296e1" y3="6.930354672693e-1" z3="9.390870997987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347364852183e1" y3="2.152486529391e0" z3="-5.097300989039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474607575994e1" y3="2.902593520603e0" z3="-1.110887777253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724695840288e1" y3="-2.750828648157e-2" z3="-3.228678803619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594075778631e1" y3="7.392553813761e-1" z3="-3.895221755330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599554075049e1" y3="2.167204202951e0" z3="-1.276584712226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719629054579e1" y3="2.834843750589e0" z3="-5.977526233750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969749178490e1" y3="2.299365000437e-2" z3="2.607581780505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847060556135e1" y3="7.384819858958e-1" z3="-1.196328656936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842934368502e1" y3="2.114436198535e0" z3="-1.406437630690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966129003522e1" y3="2.876281447190e0" z3="-2.864894980405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.454851926849e-2" y3="4.243779064532e0" z3="3.212527453054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235784198779e0" y3="4.955489166785e0" z3="3.417339011237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232229491938e0" y3="6.382117273200e0" z3="4.983153243585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.154861816698e-3" y3="7.091381619555e0" z3="5.291356302377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497836159928e0" y3="4.272964885537e0" z3="3.826221783192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256063435854e0" y3="4.976110604571e0" z3="4.522991168063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242922045388e0" y3="6.374605087338e0" z3="5.063146619607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475213533463e0" y3="7.110064763982e0" z3="3.850700335866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937039551583e0" y3="4.288312013216e0" z3="2.149662825417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720348480881e0" y3="4.980968839723e0" z3="3.872507643445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729457807172e0" y3="6.403142012628e0" z3="3.270043024302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925737137164e0" y3="7.071113127697e0" z3="7.921709006033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389128950533e0" y3="4.240439111700e0" z3="2.537055407827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151820946618e0" y3="4.964378013814e0" z3="2.491236292134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164054691413e0" y3="6.384093690807e0" z3="1.686235055446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388897213545e0" y3="7.049789732123e0" z3="6.789629728575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845724148313e0" y3="4.255708064775e0" z3="5.426569729392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615679899595e0" y3="4.955920032024e0" z3="4.283998020940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608981853092e0" y3="6.360233112698e0" z3="2.955746617984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849085837442e0" y3="7.049518590854e0" z3="2.566882754302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229820294981e1" y3="4.256302142883e0" z3="5.509425296274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107297636673e1" y3="4.970820710238e0" z3="6.291064306251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105437461029e1" y3="6.390923863512e0" z3="4.879253736905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230270495557e1" y3="7.116114553684e0" z3="4.022148244056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475716695568e1" y3="4.303774514929e0" z3="2.810698876245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354641372307e1" y3="4.983672937858e0" z3="4.854709110838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354064090673e1" y3="6.396984654350e0" z3="4.892239598068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476979909038e1" y3="7.095698716543e0" z3="3.478214179067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722045308993e1" y3="4.266897998659e0" z3="6.728723943535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598615649602e1" y3="4.986970276738e0" z3="2.037461331817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597633094118e1" y3="6.386184103074e0" z3="2.334835121295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718624190970e1" y3="7.124019032336e0" z3="-7.940636524105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967849068890e1" y3="4.271496434759e0" z3="1.308060646582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843605486875e1" y3="4.936536913864e0" z3="1.417223323141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848320808331e1" y3="6.381173649280e0" z3="-2.256351589930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968610633794e1" y3="7.104895010371e0" z3="3.493432213924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.908825976581e-2" y3="8.489704523206e0" z3="3.778784459513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228203037418e0" y3="9.219190191842e0" z3="3.569319998946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231083849630e0" y3="1.065224386179e1" z3="2.451776980635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348566105859e-2" y3="1.137553929094e1" z3="6.514105533522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452170381393e0" y3="8.475365358572e0" z3="1.963857940901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200465387043e0" y3="9.168021783229e0" z3="3.810610988612e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219544697307e0" y3="1.064425830017e1" z3="-1.907683805105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489547152911e0" y3="1.135939712228e1" z3="2.239116483089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899825372365e0" y3="8.464663475282e0" z3="-3.557222795872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632764931347e0" y3="9.212040465844e0" z3="-2.357677185789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687392712186e0" y3="1.065722671628e1" z3="1.119636610303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913698518670e0" y3="1.133835134345e1" z3="1.643833856007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415536482212e0" y3="8.476762585331e0" z3="-2.458316410618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156421539044e0" y3="9.242557775884e0" z3="-3.813105649147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151688908824e0" y3="1.064861364371e1" z3="4.064006835708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360850785714e0" y3="1.131597368585e1" z3="2.215597762182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837065605226e0" y3="8.453485778227e0" z3="-1.628154246246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621352866892e0" y3="9.221388744206e0" z3="4.470547787038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610313588105e0" y3="1.059122002211e1" z3="1.568662503782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855204795782e0" y3="1.131080048021e1" z3="1.834099482266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231966979785e1" y3="8.450692808730e0" z3="4.274337182868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110919263657e1" y3="9.196746213112e0" z3="-2.891324456988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107904915749e1" y3="1.064365646264e1" z3="-1.127995270144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228194652703e1" y3="1.134576708978e1" z3="7.079995002299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479312358998e1" y3="8.490922162270e0" z3="8.171664260420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355488564077e1" y3="9.125179997997e0" z3="-2.552211544375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353318324395e1" y3="1.069183783257e1" z3="-2.713217833110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477087972898e1" y3="1.137918289364e1" z3="7.560397696801e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721352430643e1" y3="8.556312881604e0" z3="1.617427339948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598467107867e1" y3="9.234531027645e0" z3="6.750437055617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598423007203e1" y3="1.066350852350e1" z3="1.568775906534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722132079681e1" y3="1.133688434453e1" z3="1.102556746172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966037366809e1" y3="8.510563607482e0" z3="3.600966781079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842515151271e1" y3="9.228068522069e0" z3="2.775918421578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842563762269e1" y3="1.065246662947e1" z3="2.715546451074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966962672692e1" y3="1.136109749575e1" z3="2.689148638835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.503501157087e-3" y3="1.275456231563e1" z3="-1.558366116337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208419202616e0" y3="1.349614099134e1" z3="1.161352689013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229213680839e0" y3="1.490200029000e1" z3="2.459346299313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.802358062269e-2" y3="1.563378519738e1" z3="-3.484983593867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493336617701e0" y3="1.275466276566e1" z3="8.589006600860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258314684580e0" y3="1.344300707690e1" z3="-2.790172572493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281108082755e0" y3="1.492016472201e1" z3="-3.684856274840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490211672725e0" y3="1.562461110098e1" z3="7.146103183484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911756522586e0" y3="1.275086865963e1" z3="3.316142850534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690175428072e0" y3="1.346514501362e1" z3="2.392045634451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682774784516e0" y3="1.490235440581e1" z3="2.457419984579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913376323077e0" y3="1.560248450996e1" z3="3.404710603228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371979922253e0" y3="1.273806504946e1" z3="3.795403431708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147852132357e0" y3="1.345612212959e1" z3="4.062321929576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152696423621e0" y3="1.487502538822e1" z3="3.669228271366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379957210172e0" y3="1.554921861876e1" z3="2.385658967901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844463740187e0" y3="1.272289154461e1" z3="2.651871451583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598303264182e0" y3="1.344264921328e1" z3="3.209970730968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583953472811e0" y3="1.484469738142e1" z3="2.101502241378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804819326784e0" y3="1.556908641957e1" z3="-1.726851350841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229119694619e1" y3="1.273942904973e1" z3="2.819273762397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106239628944e1" y3="1.341473893227e1" z3="2.447291103376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109111410143e1" y3="1.482683682360e1" z3="-1.078683853124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233397217525e1" y3="1.556438138789e1" z3="3.197302202112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472746993263e1" y3="1.277704707917e1" z3="1.894954711015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352587172451e1" y3="1.346704019510e1" z3="2.878630798740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352083112834e1" y3="1.490367884139e1" z3="2.346600365711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476927851384e1" y3="1.563496674954e1" z3="3.041609347084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724861745623e1" y3="1.277790869256e1" z3="-9.108095052332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596065564753e1" y3="1.352721732316e1" z3="-2.165113724516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599288667617e1" y3="1.494417936121e1" z3="3.137755728852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721720975114e1" y3="1.562326984333e1" z3="3.705925873281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967964980575e1" y3="1.278491933834e1" z3="2.335362984772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847417850723e1" y3="1.350638216051e1" z3="2.023500807180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845948463773e1" y3="1.490286304455e1" z3="2.870073403314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968829612253e1" y3="1.561208984524e1" z3="2.289506764354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.165249169400e-3" y3="1.709957169658e1" z3="-1.338254005341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230737135131e0" y3="1.776668871556e1" z3="2.699166795287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215017389632e0" y3="1.917802547130e1" z3="3.095928579924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.201516272911e-2" y3="1.987209547498e1" z3="2.196177158732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474970916412e0" y3="1.702680707953e1" z3="2.184563089839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268247283662e0" y3="1.776942872142e1" z3="1.409012425355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265628234164e0" y3="1.915221047257e1" z3="2.389668881762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505738397691e0" y3="1.986619589210e1" z3="2.534924166031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903967992940e0" y3="1.700559387197e1" z3="3.107600455403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704230590533e0" y3="1.773045155666e1" z3="3.483240017470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719110478508e0" y3="1.915883770542e1" z3="2.997019633165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947086790135e0" y3="1.987795202068e1" z3="1.970475543919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400556495940e0" y3="1.697822032811e1" z3="-9.347000729183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123229060985e0" y3="1.773154880663e1" z3="-1.542483827792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163937210709e0" y3="1.917689173582e1" z3="1.608814009932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384110725004e0" y3="1.985427801764e1" z3="9.551712700590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849806468138e0" y3="1.702833792168e1" z3="1.134467229192e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643993473990e0" y3="1.773222632090e1" z3="7.006354427400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630386622017e0" y3="1.913094473630e1" z3="9.570603379939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860891775113e0" y3="1.983349882452e1" z3="1.235248961869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230571699042e1" y3="1.698401997889e1" z3="-2.957606312143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106105306800e1" y3="1.771669511529e1" z3="-5.810449728167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108124723799e1" y3="1.911925485828e1" z3="6.751138035131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231103916783e1" y3="1.984796423321e1" z3="9.562880317996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479095662800e1" y3="1.703187365950e1" z3="2.287745969068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358652410717e1" y3="1.774212330016e1" z3="-1.838483685102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383917077e1" y3="1.918073367921e1" z3="3.496170981374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475666050766e1" y3="1.987619181221e1" z3="3.905523928334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722540558291e1" y3="1.704113681544e1" z3="4.315621608162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599923378856e1" y3="1.774678249786e1" z3="3.275739017192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600516302831e1" y3="1.916250574817e1" z3="1.352585135495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721758505643e1" y3="1.983971805430e1" z3="8.446768600555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968662041745e1" y3="1.704839202373e1" z3="3.268493619321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845469340996e1" y3="1.775533501955e1" z3="4.177402032072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844746198086e1" y3="1.916594249322e1" z3="2.927694092545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967454361037e1" y3="1.988647671821e1" z3="2.375523730215e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.233293933153e-1" y3="1.652237822979e1" z3="-1.485468583763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678619830365e0" y3="1.731069353336e1" z3="-1.311918743700e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305208989398e1" y3="1.734789114118e1" z3="-1.491605622851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389237024214e0" y3="1.412112126023e1" z3="-1.573541080590e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041809233954e1" y3="1.509342838303e1" z3="-1.399065791219e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658795146151e1" y3="1.322621827510e1" z3="-1.309025639211e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.160494452114e0" y3="9.783522375857e0" z3="-1.355804640354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.895975288627e0" y3="8.887730310973e0" z3="-1.572738247559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351865574518e1" y3="9.902029746563e0" z3="-1.471040792922e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113294537334e0" y3="8.757449040257e0" z3="-1.541410131846e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043190491309e1" y3="8.727818142101e0" z3="-1.486764054788e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788837145438e1" y3="6.763863649112e0" z3="-1.300415909205e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769785376435e0" y3="2.611715776677e0" z3="-1.555873048593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491670463641e0" y3="2.635709862556e0" z3="-1.505200219991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395719813971e1" y3="2.639603290321e0" z3="-1.340655792733e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297268699485e0" y3="1.481989306457e0" z3="-1.423284594811e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771764140449e0" y3="1.518750125406e0" z3="-1.401610385766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659654186941e1" y3="2.609379211274e-1" z3="-1.590618369484e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0164,.0329;-1.187,.6932,-.0779;-1.152,2.138,-.3344;.034,2.8887,.0597;2.5185,-.0053,.073;1.2734,.6819,-.2194;1.2804,2.1919,-.1362;2.5174,2.8672,.1863;4.9537,.0181,.0351;3.7123,.7206,.003;3.689,2.1435,.0257;4.9068,2.8925,-.1892;7.3796,-.0122,-.0486;6.1825,.6922,-.1268;6.209,2.1451,-.3557;7.4035,2.8779,.026;9.8822,-.0167,.1101;8.6515,.6864,-.2262;8.6633,2.1929,-.0977;9.8664,2.8546,.3677;12.302,-.0115,.2022;11.0673,.7018,.2171;11.0666,2.1393,.3569;12.2773,2.8628,.4029;14.7189,.0146,-.0465;13.516,.693,.0939;13.4736,2.1525,-.051;14.7461,2.9026,-.1111;17.247,-.0275,-.3229;15.9408,.7393,-.3895;15.9955,2.1672,-.1277;17.1963,2.8348,-.0598;19.6975,.023,.0261;18.4706,.7385,-.1196;18.4293,2.1144,-.1406;19.6613,2.8763,-.2865;.0145,4.2438,.3213;-1.2358,4.9555,.3417;-1.2322,6.3821,.4983;-.0022,7.0914,.5291;2.4978,4.273,.3826;1.2561,4.9761,.4523;1.2429,6.3746,.5063;2.4752,7.1101,.3851;4.937,4.2883,.215;3.7203,4.981,.3873;3.7295,6.4031,.327;4.9257,7.0711,.0792;7.3891,4.2404,.2537;6.1518,4.9644,.2491;6.1641,6.3841,.1686;7.3889,7.0498,.0679;9.8457,4.2557,.5427;8.6157,4.9559,.4284;8.609,6.3602,.2956;9.8491,7.0495,.2567;12.2982,4.2563,.5509;11.073,4.9708,.6291;11.0544,6.3909,.4879;12.3027,7.1161,.4022;14.7572,4.3038,.2811;13.5464,4.9837,.4855;13.5406,6.397,.4892;14.7698,7.0957,.3478;17.2205,4.2669,.0673;15.9862,4.987,.2037;15.9763,6.3862,.2335;17.1862,7.124,-.0794;19.6785,4.2715,.1308;18.4361,4.9365,.1417;18.4832,6.3812,-.0226;19.6861,7.1049,.3493;-.0291,8.4897,.3779;-1.2282,9.2192,.3569;-1.2311,10.6522,.2452;-.0235,11.3755,.0651;2.4522,8.4754,.1964;1.2005,9.168,.0038;1.2195,10.6443,-.1908;2.4895,11.3594,.0224;4.8998,8.4647,-.3557;3.6328,9.212,-.2358;3.6874,10.6572,.0112;4.9137,11.3384,.1644;7.4155,8.4768,-.2458;6.1564,9.2426,-.3813;6.1517,10.6486,.0406;7.3609,11.316,.2216;9.8371,8.4535,-.1628;8.6214,9.2214,.0447;8.6103,10.5912,.1569;9.8552,11.3108,.1834;12.3197,8.4507,.0427;11.1092,9.1967,-.2891;11.079,10.6437,-.0113;12.2819,11.3458,.0708;14.7931,8.4909,.0817;13.5549,9.1252,-.2552;13.5332,10.6918,-.2713;14.7709,11.3792,.0076;17.2135,8.5563,.1617;15.9847,9.2345,.0675;15.9842,10.6635,.0157;17.2213,11.3369,.1103;19.6604,8.5106,.3601;18.4252,9.2281,.2776;18.4256,10.6525,.2716;19.6696,11.3611,.2689;-.0085,12.7546,-.0156;-1.2084,13.4961,.1161;-1.2292,14.902,.0246;-.018,15.6338,-.3485;2.4933,12.7547,.0859;1.2583,13.443,-.279;1.2811,14.9202,-.3685;2.4902,15.6246,.0715;4.9118,12.7509,.3316;3.6902,13.4651,.2392;3.6828,14.9024,.2457;4.9134,15.6025,.3405;7.372,12.7381,.3795;6.1479,13.4561,.4062;6.1527,14.875,.3669;7.38,15.5492,.2386;9.8445,12.7229,.2652;8.5983,13.4426,.321;8.584,14.8447,.2102;9.8048,15.5691,-.1727;12.2912,12.7394,.2819;11.0624,13.4147,.2447;11.0911,14.8268,-.1079;12.334,15.5644,.032;14.7275,12.777,.1895;13.5259,13.467,.2879;13.5208,14.9037,.2347;14.7693,15.635,.3042;17.2486,12.7779,-.0911;15.9607,13.5272,-.0217;15.9929,14.9442,.3138;17.2172,15.6233,.3706;19.6796,12.7849,.2335;18.4742,13.5064,.2024;18.4595,14.9029,.287;19.6883,15.6121,.229;.0012,17.0996,-.1338;-1.2307,17.7667,.2699;-1.215,19.178,.3096;.022,19.8721,.2196;2.475,17.0268,.2185;1.2682,17.7694,.1409;1.2656,19.1522,.239;2.5057,19.8662,.2535;4.904,17.0056,.3108;3.7042,17.7305,.3483;3.7191,19.1588,.2997;4.9471,19.878,.197;7.4006,16.9782,-.0935;6.1232,17.7315,-.0154;6.1639,19.1769,.1609;7.3841,19.8543,.0955;9.8498,17.0283,.0011;8.644,17.7322,.0701;8.6304,19.1309,.0957;9.8609,19.8335,.1235;12.3057,16.984,-.2958;11.0611,17.7167,-.0581;11.0812,19.1193,.0675;12.311,19.848,.0956;14.791,17.0319,.2288;13.5865,17.7421,-.1838;13.5438,19.1807,.035;14.7567,19.8762,.0391;17.2254,17.0411,.4316;15.9992,17.7468,.3276;16.0052,19.1625,.1353;17.2176,19.8397,.0845;19.6866,17.0484,.3268;18.4547,17.7553,.4177;18.4475,19.1659,.2928;19.6745,19.8865,.2376;-.1233,16.5224,-1.4855;6.6786,17.3107,-1.3119;13.0521,17.3479,-1.4916;1.3892,14.1211,-1.5735;10.4181,15.0934,-1.3991;16.588,13.2262,-1.309;1.1605,9.7835,-1.3558;6.896,8.8877,-1.5727;13.5187,9.902,-1.471;4.1133,8.7574,-1.5414;10.4319,8.7278,-1.4868;17.8884,6.7639,-1.3004;-1.7698,2.6117,-1.5559;5.4917,2.6357,-1.5052;13.9572,2.6396,-1.3407;1.2973,1.482,-1.4233;8.7718,1.5188,-1.4016;16.5965,.2609,-1.5906;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="137">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.516188036020e-2" y3="-1.638390087047e-2" z3="3.285889587902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187019230169e0" y3="6.931770403569e-1" z3="-7.790271915689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152009775290e0" y3="2.137966891617e0" z3="-3.343782473418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.395058597447e-2" y3="2.888714142921e0" z3="5.967942877321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518516692518e0" y3="-5.302115811882e-3" z3="7.297421287006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273383431170e0" y3="6.819004750202e-1" z3="-2.194408330933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280370479281e0" y3="2.191925154199e0" z3="-1.362161428322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517423911906e0" y3="2.867225220921e0" z3="1.863146414857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953741532648e0" y3="1.814783894249e-2" z3="3.513708850901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712288805921e0" y3="7.206209913166e-1" z3="3.014271765500e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689048876982e0" y3="2.143499683663e0" z3="2.567460407975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906819928781e0" y3="2.892469198628e0" z3="-1.892118833614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379613612313e0" y3="-1.216278538553e-2" z3="-4.864020906795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182460146692e0" y3="6.922018888052e-1" z3="-1.268371397922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209002466140e0" y3="2.145077382364e0" z3="-3.556734662305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403470195801e0" y3="2.877895839304e0" z3="2.600490218685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882244286970e0" y3="-1.668592583804e-2" z3="1.101029093251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651522469680e0" y3="6.864438840439e-1" z3="-2.262325863979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663311285674e0" y3="2.192942554017e0" z3="-9.771859123402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866429047953e0" y3="2.854600778921e0" z3="3.677491235275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230203949781e1" y3="-1.152485297406e-2" z3="2.021722727990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106729533345e1" y3="7.018235253208e-1" z3="2.170615518450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106660010338e1" y3="2.139314823737e0" z3="3.568913023212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227728866723e1" y3="2.862784291597e0" z3="4.029035186711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471891524468e1" y3="1.455933520219e-2" z3="-4.651031730616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351602416296e1" y3="6.930354672693e-1" z3="9.390870997987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347364852183e1" y3="2.152486529391e0" z3="-5.097300989039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474607575994e1" y3="2.902593520603e0" z3="-1.110887777253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724695840288e1" y3="-2.750828648157e-2" z3="-3.228678803619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594075778631e1" y3="7.392553813761e-1" z3="-3.895221755330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599554075049e1" y3="2.167204202951e0" z3="-1.276584712226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719629054579e1" y3="2.834843750589e0" z3="-5.977526233750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969749178490e1" y3="2.299365000437e-2" z3="2.607581780505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847060556135e1" y3="7.384819858958e-1" z3="-1.196328656936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842934368502e1" y3="2.114436198535e0" z3="-1.406437630690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966129003522e1" y3="2.876281447190e0" z3="-2.864894980405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.454851926849e-2" y3="4.243779064532e0" z3="3.212527453054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235784198779e0" y3="4.955489166785e0" z3="3.417339011237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232229491938e0" y3="6.382117273200e0" z3="4.983153243585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.154861816698e-3" y3="7.091381619555e0" z3="5.291356302377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497836159928e0" y3="4.272964885537e0" z3="3.826221783192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256063435854e0" y3="4.976110604571e0" z3="4.522991168063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242922045388e0" y3="6.374605087338e0" z3="5.063146619607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475213533463e0" y3="7.110064763982e0" z3="3.850700335866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937039551583e0" y3="4.288312013216e0" z3="2.149662825417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720348480881e0" y3="4.980968839723e0" z3="3.872507643445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729457807172e0" y3="6.403142012628e0" z3="3.270043024302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925737137164e0" y3="7.071113127697e0" z3="7.921709006033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389128950533e0" y3="4.240439111700e0" z3="2.537055407827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151820946618e0" y3="4.964378013814e0" z3="2.491236292134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164054691413e0" y3="6.384093690807e0" z3="1.686235055446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388897213545e0" y3="7.049789732123e0" z3="6.789629728575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845724148313e0" y3="4.255708064775e0" z3="5.426569729392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615679899595e0" y3="4.955920032024e0" z3="4.283998020940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608981853092e0" y3="6.360233112698e0" z3="2.955746617984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849085837442e0" y3="7.049518590854e0" z3="2.566882754302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229820294981e1" y3="4.256302142883e0" z3="5.509425296274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107297636673e1" y3="4.970820710238e0" z3="6.291064306251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105437461029e1" y3="6.390923863512e0" z3="4.879253736905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230270495557e1" y3="7.116114553684e0" z3="4.022148244056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475716695568e1" y3="4.303774514929e0" z3="2.810698876245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354641372307e1" y3="4.983672937858e0" z3="4.854709110838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354064090673e1" y3="6.396984654350e0" z3="4.892239598068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476979909038e1" y3="7.095698716543e0" z3="3.478214179067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722045308993e1" y3="4.266897998659e0" z3="6.728723943535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598615649602e1" y3="4.986970276738e0" z3="2.037461331817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597633094118e1" y3="6.386184103074e0" z3="2.334835121295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718624190970e1" y3="7.124019032336e0" z3="-7.940636524105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967849068890e1" y3="4.271496434759e0" z3="1.308060646582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843605486875e1" y3="4.936536913864e0" z3="1.417223323141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848320808331e1" y3="6.381173649280e0" z3="-2.256351589930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968610633794e1" y3="7.104895010371e0" z3="3.493432213924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.908825976581e-2" y3="8.489704523206e0" z3="3.778784459513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228203037418e0" y3="9.219190191842e0" z3="3.569319998946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231083849630e0" y3="1.065224386179e1" z3="2.451776980635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348566105859e-2" y3="1.137553929094e1" z3="6.514105533522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452170381393e0" y3="8.475365358572e0" z3="1.963857940901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200465387043e0" y3="9.168021783229e0" z3="3.810610988612e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219544697307e0" y3="1.064425830017e1" z3="-1.907683805105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489547152911e0" y3="1.135939712228e1" z3="2.239116483089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899825372365e0" y3="8.464663475282e0" z3="-3.557222795872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632764931347e0" y3="9.212040465844e0" z3="-2.357677185789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687392712186e0" y3="1.065722671628e1" z3="1.119636610303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913698518670e0" y3="1.133835134345e1" z3="1.643833856007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415536482212e0" y3="8.476762585331e0" z3="-2.458316410618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156421539044e0" y3="9.242557775884e0" z3="-3.813105649147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151688908824e0" y3="1.064861364371e1" z3="4.064006835708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360850785714e0" y3="1.131597368585e1" z3="2.215597762182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837065605226e0" y3="8.453485778227e0" z3="-1.628154246246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621352866892e0" y3="9.221388744206e0" z3="4.470547787038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610313588105e0" y3="1.059122002211e1" z3="1.568662503782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855204795782e0" y3="1.131080048021e1" z3="1.834099482266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231966979785e1" y3="8.450692808730e0" z3="4.274337182868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110919263657e1" y3="9.196746213112e0" z3="-2.891324456988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107904915749e1" y3="1.064365646264e1" z3="-1.127995270144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228194652703e1" y3="1.134576708978e1" z3="7.079995002299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479312358998e1" y3="8.490922162270e0" z3="8.171664260420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355488564077e1" y3="9.125179997997e0" z3="-2.552211544375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353318324395e1" y3="1.069183783257e1" z3="-2.713217833110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477087972898e1" y3="1.137918289364e1" z3="7.560397696801e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721352430643e1" y3="8.556312881604e0" z3="1.617427339948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598467107867e1" y3="9.234531027645e0" z3="6.750437055617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598423007203e1" y3="1.066350852350e1" z3="1.568775906534e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722132079681e1" y3="1.133688434453e1" z3="1.102556746172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966037366809e1" y3="8.510563607482e0" z3="3.600966781079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842515151271e1" y3="9.228068522069e0" z3="2.775918421578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842563762269e1" y3="1.065246662947e1" z3="2.715546451074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966962672692e1" y3="1.136109749575e1" z3="2.689148638835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.503501157087e-3" y3="1.275456231563e1" z3="-1.558366116337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208419202616e0" y3="1.349614099134e1" z3="1.161352689013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229213680839e0" y3="1.490200029000e1" z3="2.459346299313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.802358062269e-2" y3="1.563378519738e1" z3="-3.484983593867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493336617701e0" y3="1.275466276566e1" z3="8.589006600860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258314684580e0" y3="1.344300707690e1" z3="-2.790172572493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281108082755e0" y3="1.492016472201e1" z3="-3.684856274840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490211672725e0" y3="1.562461110098e1" z3="7.146103183484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911756522586e0" y3="1.275086865963e1" z3="3.316142850534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690175428072e0" y3="1.346514501362e1" z3="2.392045634451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682774784516e0" y3="1.490235440581e1" z3="2.457419984579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913376323077e0" y3="1.560248450996e1" z3="3.404710603228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371979922253e0" y3="1.273806504946e1" z3="3.795403431708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147852132357e0" y3="1.345612212959e1" z3="4.062321929576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152696423621e0" y3="1.487502538822e1" z3="3.669228271366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379957210172e0" y3="1.554921861876e1" z3="2.385658967901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844463740187e0" y3="1.272289154461e1" z3="2.651871451583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598303264182e0" y3="1.344264921328e1" z3="3.209970730968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583953472811e0" y3="1.484469738142e1" z3="2.101502241378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804819326784e0" y3="1.556908641957e1" z3="-1.726851350841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229119694619e1" y3="1.273942904973e1" z3="2.819273762397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106239628944e1" y3="1.341473893227e1" z3="2.447291103376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109111410143e1" y3="1.482683682360e1" z3="-1.078683853124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233397217525e1" y3="1.556438138789e1" z3="3.197302202112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472746993263e1" y3="1.277704707917e1" z3="1.894954711015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352587172451e1" y3="1.346704019510e1" z3="2.878630798740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352083112834e1" y3="1.490367884139e1" z3="2.346600365711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476927851384e1" y3="1.563496674954e1" z3="3.041609347084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724861745623e1" y3="1.277790869256e1" z3="-9.108095052332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596065564753e1" y3="1.352721732316e1" z3="-2.165113724516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599288667617e1" y3="1.494417936121e1" z3="3.137755728852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721720975114e1" y3="1.562326984333e1" z3="3.705925873281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967964980575e1" y3="1.278491933834e1" z3="2.335362984772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847417850723e1" y3="1.350638216051e1" z3="2.023500807180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845948463773e1" y3="1.490286304455e1" z3="2.870073403314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968829612253e1" y3="1.561208984524e1" z3="2.289506764354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.165249169400e-3" y3="1.709957169658e1" z3="-1.338254005341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230737135131e0" y3="1.776668871556e1" z3="2.699166795287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215017389632e0" y3="1.917802547130e1" z3="3.095928579924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.201516272911e-2" y3="1.987209547498e1" z3="2.196177158732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474970916412e0" y3="1.702680707953e1" z3="2.184563089839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268247283662e0" y3="1.776942872142e1" z3="1.409012425355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265628234164e0" y3="1.915221047257e1" z3="2.389668881762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505738397691e0" y3="1.986619589210e1" z3="2.534924166031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903967992940e0" y3="1.700559387197e1" z3="3.107600455403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704230590533e0" y3="1.773045155666e1" z3="3.483240017470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719110478508e0" y3="1.915883770542e1" z3="2.997019633165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947086790135e0" y3="1.987795202068e1" z3="1.970475543919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400556495940e0" y3="1.697822032811e1" z3="-9.347000729183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123229060985e0" y3="1.773154880663e1" z3="-1.542483827792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163937210709e0" y3="1.917689173582e1" z3="1.608814009932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384110725004e0" y3="1.985427801764e1" z3="9.551712700590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849806468138e0" y3="1.702833792168e1" z3="1.134467229192e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643993473990e0" y3="1.773222632090e1" z3="7.006354427400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630386622017e0" y3="1.913094473630e1" z3="9.570603379939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860891775113e0" y3="1.983349882452e1" z3="1.235248961869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230571699042e1" y3="1.698401997889e1" z3="-2.957606312143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106105306800e1" y3="1.771669511529e1" z3="-5.810449728167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108124723799e1" y3="1.911925485828e1" z3="6.751138035131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231103916783e1" y3="1.984796423321e1" z3="9.562880317996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479095662800e1" y3="1.703187365950e1" z3="2.287745969068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358652410717e1" y3="1.774212330016e1" z3="-1.838483685102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383917077e1" y3="1.918073367921e1" z3="3.496170981374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475666050766e1" y3="1.987619181221e1" z3="3.905523928334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722540558291e1" y3="1.704113681544e1" z3="4.315621608162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599923378856e1" y3="1.774678249786e1" z3="3.275739017192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600516302831e1" y3="1.916250574817e1" z3="1.352585135495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721758505643e1" y3="1.983971805430e1" z3="8.446768600555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968662041745e1" y3="1.704839202373e1" z3="3.268493619321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845469340996e1" y3="1.775533501955e1" z3="4.177402032072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844746198086e1" y3="1.916594249322e1" z3="2.927694092545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967454361037e1" y3="1.988647671821e1" z3="2.375523730215e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.233293933153e-1" y3="1.652237822979e1" z3="-1.485468583763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678619830365e0" y3="1.731069353336e1" z3="-1.311918743700e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305208989398e1" y3="1.734789114118e1" z3="-1.491605622851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389237024214e0" y3="1.412112126023e1" z3="-1.573541080590e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041809233954e1" y3="1.509342838303e1" z3="-1.399065791219e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658795146151e1" y3="1.322621827510e1" z3="-1.309025639211e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.160494452114e0" y3="9.783522375857e0" z3="-1.355804640354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.895975288627e0" y3="8.887730310973e0" z3="-1.572738247559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351865574518e1" y3="9.902029746563e0" z3="-1.471040792922e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113294537334e0" y3="8.757449040257e0" z3="-1.541410131846e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043190491309e1" y3="8.727818142101e0" z3="-1.486764054788e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788837145438e1" y3="6.763863649112e0" z3="-1.300415909205e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769785376435e0" y3="2.611715776677e0" z3="-1.555873048593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491670463641e0" y3="2.635709862556e0" z3="-1.505200219991e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395719813971e1" y3="2.639603290321e0" z3="-1.340655792733e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297268699485e0" y3="1.481989306457e0" z3="-1.423284594811e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771764140449e0" y3="1.518750125406e0" z3="-1.401610385766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659654186941e1" y3="2.609379211274e-1" z3="-1.590618369484e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0164,.0329;-1.187,.6932,-.0779;-1.152,2.138,-.3344;.034,2.8887,.0597;2.5185,-.0053,.073;1.2734,.6819,-.2194;1.2804,2.1919,-.1362;2.5174,2.8672,.1863;4.9537,.0181,.0351;3.7123,.7206,.003;3.689,2.1435,.0257;4.9068,2.8925,-.1892;7.3796,-.0122,-.0486;6.1825,.6922,-.1268;6.209,2.1451,-.3557;7.4035,2.8779,.026;9.8822,-.0167,.1101;8.6515,.6864,-.2262;8.6633,2.1929,-.0977;9.8664,2.8546,.3677;12.302,-.0115,.2022;11.0673,.7018,.2171;11.0666,2.1393,.3569;12.2773,2.8628,.4029;14.7189,.0146,-.0465;13.516,.693,.0939;13.4736,2.1525,-.051;14.7461,2.9026,-.1111;17.247,-.0275,-.3229;15.9408,.7393,-.3895;15.9955,2.1672,-.1277;17.1963,2.8348,-.0598;19.6975,.023,.0261;18.4706,.7385,-.1196;18.4293,2.1144,-.1406;19.6613,2.8763,-.2865;.0145,4.2438,.3213;-1.2358,4.9555,.3417;-1.2322,6.3821,.4983;-.0022,7.0914,.5291;2.4978,4.273,.3826;1.2561,4.9761,.4523;1.2429,6.3746,.5063;2.4752,7.1101,.3851;4.937,4.2883,.215;3.7203,4.981,.3873;3.7295,6.4031,.327;4.9257,7.0711,.0792;7.3891,4.2404,.2537;6.1518,4.9644,.2491;6.1641,6.3841,.1686;7.3889,7.0498,.0679;9.8457,4.2557,.5427;8.6157,4.9559,.4284;8.609,6.3602,.2956;9.8491,7.0495,.2567;12.2982,4.2563,.5509;11.073,4.9708,.6291;11.0544,6.3909,.4879;12.3027,7.1161,.4022;14.7572,4.3038,.2811;13.5464,4.9837,.4855;13.5406,6.397,.4892;14.7698,7.0957,.3478;17.2205,4.2669,.0673;15.9862,4.987,.2037;15.9763,6.3862,.2335;17.1862,7.124,-.0794;19.6785,4.2715,.1308;18.4361,4.9365,.1417;18.4832,6.3812,-.0226;19.6861,7.1049,.3493;-.0291,8.4897,.3779;-1.2282,9.2192,.3569;-1.2311,10.6522,.2452;-.0235,11.3755,.0651;2.4522,8.4754,.1964;1.2005,9.168,.0038;1.2195,10.6443,-.1908;2.4895,11.3594,.0224;4.8998,8.4647,-.3557;3.6328,9.212,-.2358;3.6874,10.6572,.0112;4.9137,11.3384,.1644;7.4155,8.4768,-.2458;6.1564,9.2426,-.3813;6.1517,10.6486,.0406;7.3609,11.316,.2216;9.8371,8.4535,-.1628;8.6214,9.2214,.0447;8.6103,10.5912,.1569;9.8552,11.3108,.1834;12.3197,8.4507,.0427;11.1092,9.1967,-.2891;11.079,10.6437,-.0113;12.2819,11.3458,.0708;14.7931,8.4909,.0817;13.5549,9.1252,-.2552;13.5332,10.6918,-.2713;14.7709,11.3792,.0076;17.2135,8.5563,.1617;15.9847,9.2345,.0675;15.9842,10.6635,.0157;17.2213,11.3369,.1103;19.6604,8.5106,.3601;18.4252,9.2281,.2776;18.4256,10.6525,.2716;19.6696,11.3611,.2689;-.0085,12.7546,-.0156;-1.2084,13.4961,.1161;-1.2292,14.902,.0246;-.018,15.6338,-.3485;2.4933,12.7547,.0859;1.2583,13.443,-.279;1.2811,14.9202,-.3685;2.4902,15.6246,.0715;4.9118,12.7509,.3316;3.6902,13.4651,.2392;3.6828,14.9024,.2457;4.9134,15.6025,.3405;7.372,12.7381,.3795;6.1479,13.4561,.4062;6.1527,14.875,.3669;7.38,15.5492,.2386;9.8445,12.7229,.2652;8.5983,13.4426,.321;8.584,14.8447,.2102;9.8048,15.5691,-.1727;12.2912,12.7394,.2819;11.0624,13.4147,.2447;11.0911,14.8268,-.1079;12.334,15.5644,.032;14.7275,12.777,.1895;13.5259,13.467,.2879;13.5208,14.9037,.2347;14.7693,15.635,.3042;17.2486,12.7779,-.0911;15.9607,13.5272,-.0217;15.9929,14.9442,.3138;17.2172,15.6233,.3706;19.6796,12.7849,.2335;18.4742,13.5064,.2024;18.4595,14.9029,.287;19.6883,15.6121,.229;.0012,17.0996,-.1338;-1.2307,17.7667,.2699;-1.215,19.178,.3096;.022,19.8721,.2196;2.475,17.0268,.2185;1.2682,17.7694,.1409;1.2656,19.1522,.239;2.5057,19.8662,.2535;4.904,17.0056,.3108;3.7042,17.7305,.3483;3.7191,19.1588,.2997;4.9471,19.878,.197;7.4006,16.9782,-.0935;6.1232,17.7315,-.0154;6.1639,19.1769,.1609;7.3841,19.8543,.0955;9.8498,17.0283,.0011;8.644,17.7322,.0701;8.6304,19.1309,.0957;9.8609,19.8335,.1235;12.3057,16.984,-.2958;11.0611,17.7167,-.0581;11.0812,19.1193,.0675;12.311,19.848,.0956;14.791,17.0319,.2288;13.5865,17.7421,-.1838;13.5438,19.1807,.035;14.7567,19.8762,.0391;17.2254,17.0411,.4316;15.9992,17.7468,.3276;16.0052,19.1625,.1353;17.2176,19.8397,.0845;19.6866,17.0484,.3268;18.4547,17.7553,.4177;18.4475,19.1659,.2928;19.6745,19.8865,.2376;-.1233,16.5224,-1.4855;6.6786,17.3107,-1.3119;13.0521,17.3479,-1.4916;1.3892,14.1211,-1.5735;10.4181,15.0934,-1.3991;16.588,13.2262,-1.309;1.1605,9.7835,-1.3558;6.896,8.8877,-1.5727;13.5187,9.902,-1.471;4.1133,8.7574,-1.5414;10.4319,8.7278,-1.4868;17.8884,6.7639,-1.3004;-1.7698,2.6117,-1.5559;5.4917,2.6357,-1.5052;13.9572,2.6396,-1.3407;1.2973,1.482,-1.4233;8.7718,1.5188,-1.4016;16.5965,.2609,-1.5906;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5816343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4335286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306769</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6211927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5765721</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0253004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5812844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4886158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283393</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5844534</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5455036</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278635</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5854347</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5779772</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289642</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5855455</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5825018</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5856297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5839054</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291320</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5855805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5843208</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5855683</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5851149</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290731</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.585457</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.736245129287e-2 8.985337547041e-4 -4.496258841340e-4 9.253327912491e-3 -3.184362486996e-2 -3.735336376744e-3 -8.145515057598e-3 -1.399056204868e-2 -1.775508049097e-2 1.971317529340e-2 3.589479128030e-2 2.027014411781e-2 -4.077192860780e-4 -3.929129970256e-3 1.283137594348e-2 -9.721988020269e-3 -3.201947738173e-3 8.491400097332e-4 -9.453996282638e-3 -8.689977064921e-3 -2.864549892200e-2 3.304735926034e-3 1.048564318124e-2 -2.659026482326e-2 1.636034822272e-2 3.271531686311e-3 3.416823309557e-3 -7.102954860996e-3 3.426540496403e-2 5.408923655427e-3 1.973009976347e-2 -1.797780320509e-2 -2.320449774058e-2 -3.918917511486e-2 6.954773630922e-3 -5.553329859111e-3 -1.890647500464e-2 1.429233673348e-2 2.629292878518e-3 2.223784937363e-2 -4.850244973166e-2 2.440143614685e-2 2.544927636394e-3 -8.517751871385e-3 1.567097388383e-2 6.688872021412e-3 3.142538271386e-3 1.673709262551e-2 -8.740031302655e-3 1.887690502515e-2 
-2.326445476261e-2 -2.911255670116e-2 -1.514499292667e-2 2.482702594560e-2 -3.682166776671e-2 -5.331556828295e-2 4.983394010832e-2 6.136051926248e-3 1.268917293773e-2 7.156019444633e-3 9.155577035047e-3 5.209871817766e-2 1.737969768628e-2 3.704808096025e-3 3.379811528308e-3 5.256630968050e-3 1.665274996550e-2 3.131434864622e-2 2.847887087279e-3 -2.382648875898e-2 -5.553111771713e-2 -1.813958638116e-2 2.167616846063e-2 1.523588221556e-2 2.016011877876e-2 -1.725825908628e-2 2.107063858500e-3 3.647973772853e-2 -2.637570278625e-2 -4.039415695167e-2 1.310469157354e-2 1.583702995409e-2 -6.329132857867e-3 -3.519827576576e-2 -2.209150034979e-2 2.260201810118e-2 -3.885677876744e-2 6.508160940230e-2 -1.181975994979e-2 -5.109350753977e-2 5.136399285806e-2 5.299684186427e-3 1.888105596805e-2 -4.188905355781e-2 -4.020731722333e-2 -9.520204719890e-3 -1.228056904341e-2 -1.739907914847e-2 -1.658151945162e-2 5.927833114392e-3 -3.184948179016e-2 -3.751270967500e-3 -4.922775905637e-2 4.242736799465e-2 4.400790097025e-3 
6.047067070303e-3 -1.437712268243e-3 3.692389255311e-3 1.478373626524e-2 -4.547210099717e-3 -3.220271466061e-3 5.082708902740e-2 1.844389227109e-3 -1.170954026726e-2 4.695742984073e-2 -2.004118066667e-2 -9.605682945588e-3 3.575941439676e-4 6.687803175069e-3 1.020827317849e-2 -2.603779715738e-2 2.486676584862e-2 -1.805128988718e-2 -3.677820788640e-2 8.418841677370e-3 1.089897887993e-2 -3.454493642765e-2 7.992590985682e-3 4.474371340942e-2 -1.492549688194e-2 2.710177332944e-2 8.004331332326e-3 -1.722458029658e-2 -3.041496328188e-2 -1.738416693590e-2 2.550984126897e-2 -1.594678227685e-2 1.240207407869e-2 -6.461562416052e-3 -4.966332213477e-2 3.210411598230e-2 3.649301688489e-2 2.840976013521e-2 -3.069889828476e-2 -3.030305344288e-2 -7.919227600933e-4 -5.665954595774e-3 3.266096434100e-2 -4.906388016156e-2 -1.655497251789e-2 -1.289680700495e-2 1.550922328016e-2 1.159649189645e-2 5.383894917904e-2 4.086311000011e-2 1.747524136343e-2 1.742105233114e-2 4.003695847644e-3 -1.672264635156e-2 -4.155477499872e-2 
-1.609866971512e-2 4.730399134095e-3 -9.001161810872e-3 3.973203092927e-2 5.599443250089e-3 7.750106882714e-3 6.345830568790e-2 -1.387745510087e-2 -4.262255360889e-2 3.428542088376e-3 -9.364344496272e-3 2.576021519133e-3 9.786649541003e-3 -2.977280426081e-2 4.046909350845e-2 -2.417731863935e-2 1.940855576634e-2 -1.097172484325e-2 2.172809250881e-2 5.087984202843e-3 -6.662407351692e-4 2.226701913664e-2 -3.224715183660e-2 -1.488615996006e-2 -3.102068461213e-4 -4.603885310666e-2 3.420933152963e-2 2.655523893525e-2 -7.590896916978e-3 -1.407095788641e-2 -5.785355031223e-3 2.877116342339e-2 -5.586062677058e-3 6.976751998369e-3 2.609039284177e-2 2.583019238717e-2 -3.293901686013e-2 3.449642144809e-3 -2.190518546822e-2 2.487927741491e-2 1.197609914089e-2 -8.035042035226e-3 1.523995691075e-2 1.386046363459e-2 -4.306902720720e-2 -9.807862761193e-5 -7.378887172931e-4 2.621285246753e-2 7.644782592751e-3 2.447522135243e-2 6.583253331972e-3 -2.529841041102e-2 -1.407932461456e-2 -2.301489268481e-2 1.311264829133e-3 
-3.549576964008e-2 3.069878514331e-2 -2.522525955132e-2 1.309501677537e-2 -1.555200746168e-2 6.899717259835e-5 5.589524250723e-3 2.720846434518e-3 1.575859162333e-2 6.571219779580e-3 3.066270237284e-2 1.655761350489e-3 5.256278440561e-3 1.539573186557e-2 -9.156926939904e-3 1.845223754131e-2 -3.771109473318e-2 4.112947026421e-2 -2.185117004555e-2 4.173620105382e-2 -5.554053213829e-2 -1.749730410140e-2 6.073886342366e-3 -1.924970718683e-2 -3.128443732368e-3 -6.285751383933e-2 3.115466776205e-2 4.287385315046e-3 2.842336402162e-2 -4.970445752351e-3 2.186128010381e-2 -5.415492267187e-2 -3.496596781503e-2 -2.321147516063e-2 2.122917836055e-2 5.469655113453e-3 -1.062700196672e-2 -1.960942094878e-2 -1.235828914045e-2 1.808971869045e-2 2.222165144361e-2 -3.300123221476e-2 -1.517766234133e-2 -9.550617816545e-3 3.812112661258e-3 -5.031205509315e-3 -4.024578844159e-5 -3.741521454463e-2 -3.102330691953e-2 -5.595219070757e-3 -5.651526822204e-4 1.338572180762e-2 2.825498828329e-3 -2.166210031074e-2 1.295977743769e-3 
4.327132369206e-2 1.496635273947e-2 -4.142993934144e-2 -2.136923643875e-2 1.803592299221e-2 -1.037583009108e-2 5.659198416283e-2 1.928070488637e-2 -1.458083330270e-2 -6.607583645839e-3 1.537623807303e-3 1.995935483489e-2 3.124391736545e-2 -2.685899566912e-2 5.833728406863e-3 -3.472663701919e-2 1.327263847665e-2 -7.672929320115e-4 4.289122386415e-2 5.958222993120e-2 4.023379095934e-2 -5.589041871769e-2 1.577808423606e-2 2.525789560760e-3 2.670407529547e-2 -2.138404497182e-2 -3.360580452809e-2 -2.310301798187e-3 -9.427031733655e-3 -2.660427991453e-2 -4.154395074222e-2 -1.039292849516e-2 3.110287603187e-2 -3.224271008448e-2 -8.921807954241e-3 2.345004030999e-2 2.115482947178e-2 3.538999065149e-3 8.149882987281e-3 3.848139265523e-2 -1.029105581702e-2 1.888462893127e-3 2.410846444296e-2 3.235383431420e-3 6.556265684415e-3 -1.050405801029e-2 1.393955155941e-2 2.309653135848e-2 4.390354777398e-3 3.896461554381e-2 -3.770923289337e-3 -3.373351217037e-2 8.941875460826e-3 1.039678634566e-2 1.383687778648e-2 
2.880150447608e-2 -2.346545573327e-2 -3.432906459456e-3 -9.122469511316e-3 -7.037006029883e-3 1.229262073515e-2 4.996985869157e-2 2.668999727471e-2 3.390103782948e-2 4.781619855287e-3 1.677520887143e-2 -4.199543196220e-2 -2.661423573281e-2 -1.193040883990e-2 2.231940764280e-2 6.452764119369e-2 5.566026781603e-3 -5.615805903816e-2 -3.513161694643e-2 7.007253188432e-2 -5.149754383607e-3 1.251183077647e-2 -2.164375057985e-2 6.051817170115e-4 1.545844343422e-2 -1.692839013804e-2 8.638469614722e-3 1.811775600726e-2 -5.659616804758e-3 -1.809756121533e-3 1.860531812082e-2 -2.784741987312e-3 4.223286888464e-2 1.406110253990e-2 1.346920483968e-2 -1.503653435850e-2 2.521768465311e-2 -4.842586111742e-2 -1.093330816157e-2 -1.445727559387e-2 -2.154734367203e-2 -1.136696698859e-2 1.297560611218e-2 2.213414190824e-2 -3.902849263144e-3 8.565481206242e-3 3.357728571720e-2 4.859233432412e-2 -2.889342228915e-2 -1.221084879967e-2 3.450453733453e-2 6.080875165493e-3 -2.663181358682e-2 -4.946626106412e-2 2.244937967004e-2 
2.523088765626e-2 3.869605950783e-3 2.603370833510e-3 1.236570416084e-2 3.832946529345e-2 -1.288948706939e-2 -2.774634306286e-3 2.650884875933e-2 3.769670873045e-2 8.256505396052e-3 3.527196039274e-2 -3.703504189291e-3 3.465479336255e-2 -2.814898098803e-2 -2.604979260768e-2 1.010558905204e-2 1.511993650406e-2 -5.145079674975e-2 -1.481317403754e-2 -4.431756605083e-2 3.709936127530e-2 -2.125311960561e-2 -1.404342677875e-2 -2.262788911951e-2 -6.327017963448e-3 -1.734110251645e-2 -1.619750658470e-2 5.931482628379e-4 -4.133230981041e-3 2.488465155110e-2 1.857456088349e-2 -2.912338137491e-2 -3.643201473808e-3 -3.071318058427e-2 6.195263268638e-2 2.036375711210e-2 3.277661156565e-2 -5.302432773231e-3 2.272203995426e-2 -6.407222367535e-3 -4.527090262008e-2 4.356471880182e-2 1.677315192759e-2 6.873003914598e-2 -4.488232719359e-2 2.856853060693e-2 -3.476487048867e-3 -1.425469270783e-3 1.720778074182e-2 3.032304547631e-2 -6.980264435778e-3 1.727263758765e-2 -1.657976586967e-2 7.092053094544e-3 3.020633097000e-2 
4.271109566401e-2 1.222405365514e-2 9.186439589388e-3 -7.218479977950e-3 -9.201758172909e-3 -1.041478586674e-2 4.148992989938e-2 1.513213097371e-2 1.059371307473e-2 -2.819551929234e-2 -7.043231076803e-3 -7.452617565642e-3 8.628755366774e-3 1.761046886290e-2 1.869672349165e-2 -3.031136842124e-2 -8.355345205844e-3 3.390574596857e-3 -2.499683069618e-2 -1.439944547454e-2 3.684056794491e-3 -2.635807086920e-2 -1.939841786091e-2 -4.819066697307e-3 3.486116453963e-2 1.841531434434e-2 -2.049998455569e-3 3.090515954690e-2 -2.472196015668e-2 5.631120063613e-3 -1.426639086561e-2 -3.398562900988e-3 2.499041795660e-2 -3.765459219093e-2 -3.844040318558e-3 -2.559371147483e-2 -8.233092682114e-3 -3.737281507551e-2 -7.407567791780e-3 2.251265640828e-2 2.773916603776e-2 3.184684313945e-3 8.530595281396e-3 -2.178331037531e-2 1.065672770221e-2 -2.952933088433e-3 4.265935408595e-2 8.981969680451e-3 2.713636715369e-3 1.293422457395e-3 -7.583201845042e-3 6.398035427240e-3 1.008888527599e-2 1.708275496642e-3 -1.872925456926e-3 
-4.636327972718e-2 6.799157826377e-4 -2.166665473896e-2 1.833491793819e-2 7.873083559799e-3 -3.253567410960e-2 -2.658806601509e-3 2.240572359384e-2 -1.350129331313e-2 1.657896851210e-2 2.076426753535e-2 4.406458242419e-2 -7.328622286956e-3 3.600301045872e-2 -7.467976306874e-3 1.405730172073e-2 -1.143835277785e-2 7.367272015964e-2 -1.355391125431e-2 -3.670764673101e-2 1.303725938093e-2 -3.695626414627e-2 1.726191145053e-2 -3.779038072646e-2 2.370469959047e-3 -1.934686278131e-2 -1.913403984874e-3 1.785385023007e-2 -2.399466265035e-2 -2.898750172864e-2 -6.714694633785e-3 -2.146077865104e-2 1.300970847561e-2 -1.680622463386e-2 -2.192924601061e-2 -2.394157739494e-2 5.445465810697e-3 2.321360012273e-3 -2.376655848425e-2 -5.008329202972e-3 1.837957708403e-2 -2.726525018659e-2 -5.328123557830e-3 -8.676412844956e-3 -1.857148578468e-2 1.330328423265e-3 8.113114747988e-3 2.889985554149e-2 4.371860722943e-2 -1.427152738959e-2 -1.441698766576e-2 -1.086826728122e-4 1.908519498510e-3 1.731762552464e-2 -3.579400620753e-2 
-2.595527262307e-2 -1.820818323883e-2 -1.529917062022e-2 5.127117841834e-2 2.536577777722e-2 -4.745040773182e-3 -2.203130116045e-2 2.094163060274e-2 1.525807183470e-2 -1.404521295633e-2 -9.963824939321e-3 1.172213246947e-2 -2.156409460827e-3 -2.827511184840e-3 1.400754289146e-3 3.332868714988e-3 1.488296974770e-2 -6.485473486991e-3 3.739274098024e-3 1.356827112513e-2 -3.121012455709e-2 1.771061765673e-2 4.991604277170e-3 -4.332949585796e-2 -2.392101486841e-2 -4.867545849920e-5 -1.722344352706e-2 3.432279154179e-2 -9.043679435073e-3 -1.172469807514e-2 -1.374696720994e-2 -1.134652176949e-2 7.010860834779e-3 -3.961318435953e-3 5.316229209392e-2 3.961754958453e-3 -3.597407535022e-2 -8.075788741084e-3 4.344452911727e-3 -3.840120648374e-2 -1.493882454232e-2 1.925665745968e-2 -1.916263843758e-2 1.250665354666e-3 2.087311835630e-2 -4.376430195176e-2 -3.919557140146e-2 -1.447437712457e-2 4.833738831956e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.367484875089e-2 7.955141183781e-2 8.753621453369e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.367272015964e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.436892327783e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.367272015964e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017072676407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951475614905e-1 5.087838583301e-1 4.630973558054e-1 7.546302577042e-1 4.555230874758e-1 5.028583778243e-1 1.850299553194e-1 4.881842852223e-1 4.912019657544e-2 3.233296857413e-2 5.729022153845e-3 3.094471071115e-2 4.569103921984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021527859343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014525513996e-1 5.044754660881e-1 4.681549433592e-1 7.622285069709e-1 4.570127063800e-1 4.739007476971e-1 1.831864225464e-1 5.087517507297e-1 4.627165339693e-2 2.657755048493e-2 5.568480301577e-3 3.513826734396e-2 4.880881264453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988057883765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882114617238e-1 5.867738085857e-1 3.914277543786e-1 5.779559874666e-1 4.006092102041e-1 5.379581405889e-1 3.056354399269e-1 5.106907479227e-1 4.943574061640e-2 6.430494362610e-2 6.275650421580e-2 5.654857268474e-2 5.574957182437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033924411008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149140523376e-1 4.991726172278e-1 4.679274926969e-1 7.553732595558e-1 4.914579876462e-1 4.962572310891e-1 1.927905617269e-1 4.566228826085e-1 4.818145769925e-2 2.892698284423e-2 1.192736721891e-2 2.553331162751e-2 4.483920672925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013072746337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942537356615e-1 5.096587412074e-1 4.517474571831e-1 7.584635182111e-1 4.582154605504e-1 5.059275503467e-1 1.862070657626e-1 4.877892658493e-1 4.777463257024e-2 3.134963610112e-2 5.874161077270e-3 2.917473426208e-2 4.663678755447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995758778164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979286874799e-1 5.824717167858e-1 3.969441751705e-1 5.947850555004e-1 3.957654049853e-1 4.930108004918e-1 2.926586598483e-1 5.566144955024e-1 5.698734883014e-2 5.736844783049e-2 5.925504481693e-2 6.217936927845e-2 4.978957164351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981800344449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970242161620e-1 5.846823994989e-1 3.991691713253e-1 5.796789100420e-1 3.872069232324e-1 5.015945730158e-1 2.871025711689e-1 5.639851628925e-1 5.277928415837e-2 4.908909894468e-2 6.548046184984e-2 6.426243197078e-2 4.974514018810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018830619933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892073451205e-1 5.112189585733e-1 4.587779636695e-1 7.620437446508e-1 4.619543961842e-1 4.965184316049e-1 1.901284710218e-1 4.849562138977e-1 4.770626245207e-2 3.192680703722e-2 6.844204807357e-3 3.054090788364e-2 4.700691302964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989160577032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790800894302e-1 5.182642061930e-1 4.546472320018e-1 7.509178544132e-1 4.332442602118e-1 4.983621275185e-1 1.809547127544e-1 5.110348409145e-1 4.720868818280e-2 3.101882405169e-2 3.646897690925e-3 3.406688302750e-2 4.671396064136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998186704501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752667348613e-1 5.207742071253e-1 4.430836411253e-1 7.513703404514e-1 4.515736339533e-1 5.043550392559e-1 1.805275841165e-1 5.031975358886e-1 4.665707086482e-2 3.508916726325e-2 3.340755260543e-3 3.434739116613e-2 4.860360316891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008081931559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944089346861e-1 5.105347241345e-1 4.292850045594e-1 7.442178592473e-1 4.731786492307e-1 5.159993940916e-1 1.904324616650e-1 4.842702033200e-1 4.637506276618e-2 3.484254203170e-2 7.019742482582e-3 2.840476390752e-2 4.911258943613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974118027725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930805979316e-1 5.845452653213e-1 4.032030517832e-1 5.663599914235e-1 3.877985351839e-1 5.423652972288e-1 2.976608254183e-1 5.214157182169e-1 4.895297860553e-2 5.768605583718e-2 6.981743088752e-2 5.090156626168e-2 5.033071362573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019550840437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982734413863e-1 5.061916192913e-1 4.622834596029e-1 7.694233646788e-1 4.525292358866e-1 4.987414800464e-1 1.789824750669e-1 4.914749413857e-1 4.829304618625e-2 3.189164814280e-2 4.171800233995e-3 3.044871213715e-2 4.684561639209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019114127327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001512455262e-1 5.054826833022e-1 4.660655350938e-1 7.585045510522e-1 4.613669289053e-1 4.748339239151e-1 1.838607326166e-1 5.070666701715e-1 4.521480129602e-2 2.719191822738e-2 5.170934556627e-3 3.552177152073e-2 4.868243114342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996668500814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911490527053e-1 5.832306348956e-1 3.947393542663e-1 5.986929407575e-1 4.051302252177e-1 5.333954682521e-1 3.021492530234e-1 4.991744018310e-1 5.130038045344e-2 6.257929730248e-2 5.732652659192e-2 5.999228412365e-2 5.780868139357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033676986169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152969938109e-1 4.983166519190e-1 4.665538081796e-1 7.586484857459e-1 4.766309254836e-1 4.966572340913e-1 1.947995142966e-1 4.664820290880e-1 4.800750840283e-2 2.967749368118e-2 1.055212180374e-2 2.591102585198e-2 4.614319381475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013205457359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946502244236e-1 5.101644967149e-1 4.537054594188e-1 7.556674857803e-1 4.677434444747e-1 5.055694029648e-1 1.842994862326e-1 4.802467614563e-1 4.735640310715e-2 3.297383011132e-2 5.715960868170e-3 2.848061432926e-2 4.663188747684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993092400004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973719795233e-1 5.824888123281e-1 3.888906423183e-1 6.020647089436e-1 3.967195477805e-1 4.965948861958e-1 2.911702113017e-1 5.532324438283e-1 5.824589998736e-2 5.859355246824e-2 5.666351530842e-2 6.077403754976e-2 5.028216247030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980234513729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957557902654e-1 5.838144140352e-1 4.090402373900e-1 5.643113766600e-1 3.937102113627e-1 4.966351946907e-1 2.985186094862e-1 5.576633365587e-1 5.123970660422e-2 4.705453888486e-2 6.917212157103e-2 6.475101921512e-2 4.856795700463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013157181859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911172938134e-1 5.108169204850e-1 4.625466667819e-1 7.463194172835e-1 4.672089075847e-1 4.966187794950e-1 1.987289969106e-1 4.781455162463e-1 4.758695980034e-2 3.056662281180e-2 8.558653752043e-3 2.918994241356e-2 4.575250448091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997897273844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784972846215e-1 5.185602996892e-1 4.475602401308e-1 7.602543728781e-1 4.441426653164e-1 5.066443427709e-1 1.745539894547e-1 5.035129016195e-1 4.803934934836e-2 3.241458204261e-2 2.035613497809e-3 3.478811461119e-2 4.689351786252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999959733520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825758962208e-1 5.163238584184e-1 4.451196628777e-1 7.545267357586e-1 4.512363447107e-1 4.989279666670e-1 1.799483913719e-1 5.055471158312e-1 4.557344599321e-2 3.331368988070e-2 3.279846483599e-3 3.483134932360e-2 4.875542998276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994347239872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790587253968e-1 5.191159227517e-1 4.394631938694e-1 7.485637316856e-1 4.484927126457e-1 5.039802709295e-1 1.809556358622e-1 5.074806305201e-1 4.545808632296e-2 3.301954816972e-2 3.209260725738e-3 3.546903074986e-2 5.008049024235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016487373384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950522903917e-1 5.097594953137e-1 4.546810802174e-1 7.553233308685e-1 4.896183593404e-1 5.004381401016e-1 1.877243356392e-1 4.641468066044e-1 4.667103166648e-2 3.181711156889e-2 8.247498826788e-3 2.683468752393e-2 4.617320532085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010621601935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963192422824e-1 5.087052659698e-1 4.505044458773e-1 7.408824076323e-1 4.690862347630e-1 5.027213565729e-1 1.928400761777e-1 4.867014824690e-1 4.689673398340e-2 3.404176687387e-2 6.839860470023e-3 2.785400561629e-2 4.722872324687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023622850315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990268728278e-1 5.053460777556e-1 4.637781525350e-1 7.746791924003e-1 4.541974297245e-1 4.791450510650e-1 1.771871170456e-1 5.082455056514e-1 4.658781613410e-2 2.660972521052e-2 4.589008740164e-3 3.510121130356e-2 4.912968992127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985856971703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922826923421e-1 5.883596096337e-1 3.831494296231e-1 5.654947553871e-1 4.212873835069e-1 5.444028884781e-1 2.982333198232e-1 5.096914095934e-1 4.725426201287e-2 6.437529756013e-2 6.705959675188e-2 5.078209451073e-2 5.348423247937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972708304706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883800686407e-1 5.902074899826e-1 4.005461548294e-1 5.914426237922e-1 3.654226917329e-1 5.431365661875e-1 2.835680653841e-1 5.310054870162e-1 5.227866595620e-2 5.371557599517e-2 5.538068308503e-2 6.526204083181e-2 5.236219127266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981918320710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990161969863e-1 5.807267944995e-1 4.009804690932e-1 5.824931747905e-1 4.011517126895e-1 5.363955186492e-1 2.954527508394e-1 5.081014977414e-1 4.971117560813e-2 5.756875849905e-2 6.542491423456e-2 5.354729169670e-2 5.134806538226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990718460394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938399264955e-1 5.818728463062e-1 3.983273226955e-1 5.904530528805e-1 4.020284720809e-1 5.328735172929e-1 2.998522914388e-1 5.067806234656e-1 5.073114500790e-2 6.384438480106e-2 5.955075986122e-2 5.559801417933e-2 5.496610388806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033462187022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162535138087e-1 4.968817934633e-1 4.643371700997e-1 7.791947770052e-1 4.629279530613e-1 4.765910456201e-1 1.747686104495e-1 5.022980510069e-1 4.700532874033e-2 2.680719021946e-2 6.106288064182e-3 3.194901104560e-2 4.834145443754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000737257324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767589084836e-1 5.173759902925e-1 4.467852171357e-1 7.549655118973e-1 4.464409940436e-1 4.982539793087e-1 1.823041751459e-1 5.088315838913e-1 4.639586121146e-2 3.410389759745e-2 2.444021182154e-3 3.780052994090e-2 4.827658719376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994477768164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791997913831e-1 5.173361326405e-1 4.555494613066e-1 7.487939083274e-1 4.371056372733e-1 4.956623530076e-1 1.838611546735e-1 5.107239273925e-1 4.707064788790e-2 3.248356693234e-2 3.919651309179e-3 3.583371237719e-2 4.693782365272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012521141769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922370793840e-1 5.104885782140e-1 4.400708806417e-1 7.554704120528e-1 4.702269329243e-1 5.166987447045e-1 1.851073102521e-1 4.786043956107e-1 4.966380738416e-2 3.508112575812e-2 5.382167542568e-3 2.764918287512e-2 4.584052442499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010094579692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964397826873e-1 5.084226583824e-1 4.427567557644e-1 7.583322085403e-1 4.622621889051e-1 5.148694817378e-1 1.812019810243e-1 4.831563362169e-1 4.989317785700e-2 3.370696326432e-2 4.867237234261e-3 2.866819735824e-2 4.551761071987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973545068553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888477740609e-1 5.871484159307e-1 3.997269547151e-1 5.768871695940e-1 3.818282315939e-1 5.401898270011e-1 2.954652452874e-1 5.253902839136e-1 5.080414931769e-2 5.706781934937e-2 6.365769910033e-2 5.526533435818e-2 5.126616433117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995789988113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814097354970e-1 5.158255622600e-1 4.603982906475e-1 7.519609198313e-1 4.465644245363e-1 4.941692082644e-1 1.860157942263e-1 4.943898324787e-1 4.822743897258e-2 3.467590800150e-2 4.464329772481e-3 3.244945303106e-2 4.523909059352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997459852305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826847920695e-1 5.153794405960e-1 4.484663998651e-1 7.590324148570e-1 4.541481325126e-1 4.949650271011e-1 1.804487090895e-1 4.993547986238e-1 4.640049685735e-2 3.193545018066e-2 4.182703598279e-3 3.360352366799e-2 4.685796328630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000338859121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790211113075e-1 5.183257796118e-1 4.487752228478e-1 7.598725493276e-1 4.575234807971e-1 4.987061838387e-1 1.760390426991e-1 4.971619903500e-1 4.638646884905e-2 3.427731773529e-2 2.584661472990e-3 3.373643958412e-2 4.792861070001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996289729032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830174120000e-1 5.164781740804e-1 4.550175247373e-1 7.628395284451e-1 4.423616065578e-1 4.972451747785e-1 1.725471732562e-1 5.027983096734e-1 4.763300824535e-2 3.501672782384e-2 1.970452662951e-3 3.280646080306e-2 4.655817596802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000862168119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825440578013e-1 5.150913709262e-1 4.505027754156e-1 7.669546476237e-1 4.477602882030e-1 4.947686193892e-1 1.742449703129e-1 5.040533507562e-1 4.611851915573e-2 3.489270080052e-2 2.689716033054e-3 3.348249177101e-2 4.775865993065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998092565419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868792257919e-1 5.139643832574e-1 4.512186849608e-1 7.662967522940e-1 4.518407974865e-1 5.045157095715e-1 1.667967223743e-1 4.929987337145e-1 4.846140231094e-2 3.542104164363e-2 2.319768938284e-3 3.225632927862e-2 4.512301379648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000573865795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870042122001e-1 5.134580982413e-1 4.469097193639e-1 7.700754616332e-1 4.542780216758e-1 5.065270931874e-1 1.680290840543e-1 4.912048376658e-1 4.855483061175e-2 3.563774196872e-2 1.943806345111e-3 3.172371416285e-2 4.522724468466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992380955798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790648748019e-1 5.172874806881e-1 4.519154527772e-1 7.474461457954e-1 4.451615614657e-1 5.028004817623e-1 1.879155311747e-1 4.956710087348e-1 4.885409684994e-2 3.548817274637e-2 3.530063666237e-3 3.165144359141e-2 4.559464174395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013110525539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912995224079e-1 5.105215559977e-1 4.798940560837e-1 7.455513489457e-1 4.403742949480e-1 4.644910609258e-1 1.966669267219e-1 5.223209345139e-1 4.557338452125e-2 2.473422033907e-2 7.722726955071e-3 3.570567688087e-2 4.825481629809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999741678649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781043725393e-1 5.181054837792e-1 4.455450469800e-1 7.607917633634e-1 4.468255677854e-1 5.026963137941e-1 1.761580641360e-1 5.052371456083e-1 4.726016631048e-2 3.342387784960e-2 2.243809427288e-3 3.585029783387e-2 4.749976924201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992917300834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798580147765e-1 5.186991032689e-1 4.484704193672e-1 7.446285053260e-1 4.467015242435e-1 4.993760203105e-1 1.844776824738e-1 5.064667078347e-1 4.695136953870e-2 3.271704119084e-2 4.295586779602e-3 3.296872759847e-2 4.730659812492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015842134829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989116984000e-1 5.051895124647e-1 4.931734606620e-1 7.405555198118e-1 4.482324889776e-1 4.531034698741e-1 2.012818123036e-1 5.140342894318e-1 4.514783460150e-2 2.485322817731e-2 9.344301699824e-3 3.475571316389e-2 4.725880526043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995311103202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768195657015e-1 5.187903616746e-1 4.491472840242e-1 7.433322553869e-1 4.423260807337e-1 5.050404768311e-1 1.905534162639e-1 5.022815099422e-1 4.848872477079e-2 3.538558728134e-2 4.522918513808e-3 3.278711900414e-2 4.583580307354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991759374980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753878965086e-1 5.217750717455e-1 4.408465927401e-1 7.494078325327e-1 4.424688277400e-1 5.061646479841e-1 1.785170450278e-1 5.120775599428e-1 4.780836710850e-2 3.279079110329e-2 2.577336048342e-3 3.387362773249e-2 4.806377876616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998402620199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749600679199e-1 5.203098048482e-1 4.503094858924e-1 7.495830081262e-1 4.374712355139e-1 5.012090165868e-1 1.804132937441e-1 5.149015974130e-1 4.724813408113e-2 3.232197891800e-2 2.709708841677e-3 3.891762613090e-2 4.804766218318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025762663605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067158435167e-1 4.999114660048e-1 4.814487789826e-1 7.718517923554e-1 4.531180561316e-1 4.625861817501e-1 1.811088043190e-1 5.070238946082e-1 4.567733113775e-2 2.618381770581e-2 7.302478819719e-3 3.522803487432e-2 4.760618339875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996755270454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791413656061e-1 5.181111373597e-1 4.490914286423e-1 7.574628946419e-1 4.476127247487e-1 4.998548530225e-1 1.796609482719e-1 5.026013970966e-1 4.678955366375e-2 3.392424198511e-2 2.808450460791e-3 3.232613921039e-2 4.737013574431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995448310753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820503027845e-1 5.168526632504e-1 4.470485920461e-1 7.579510107822e-1 4.480036797820e-1 5.032288810617e-1 1.773213698691e-1 5.005082950634e-1 4.774824261601e-2 3.356874400358e-2 3.240647695822e-3 3.140510090919e-2 4.652078088860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003364971031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841394669703e-1 5.150072079798e-1 4.549185748889e-1 7.510959157720e-1 4.463766360527e-1 4.996346568451e-1 1.797039339480e-1 5.039721713023e-1 4.817273788671e-2 3.304035178240e-2 3.743543013302e-3 3.700042144528e-2 4.655935314363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022064697310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038784455961e-1 5.030061979415e-1 4.909062867078e-1 7.532240092362e-1 4.538655570392e-1 4.551188005383e-1 1.926234556144e-1 5.087417623999e-1 4.494829157333e-2 2.450905498158e-2 8.805647025769e-3 3.506732808577e-2 4.736986057010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995136605518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818413023787e-1 5.164792760092e-1 4.524341095360e-1 7.549671235261e-1 4.459966868142e-1 5.009659007182e-1 1.792731905973e-1 4.988522122506e-1 4.814075606629e-2 3.465307608822e-2 3.227122001074e-3 3.216144513081e-2 4.614440440080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995509589770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837261054236e-1 5.165901466304e-1 4.515359687088e-1 7.648401193411e-1 4.533279478909e-1 4.960393707726e-1 1.693552342688e-1 4.988911050067e-1 4.667047329299e-2 3.257351759144e-2 2.182654932056e-3 3.237359733325e-2 4.740334857686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993410591885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801718352839e-1 5.180176620104e-1 4.523141365020e-1 7.518543667957e-1 4.497464937571e-1 4.940164981760e-1 1.816004011201e-1 5.019835783413e-1 4.721205660681e-2 3.199107341666e-2 4.284740512924e-3 3.368537689104e-2 4.653237247056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995664846556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802826768305e-1 5.164883214845e-1 4.667085095480e-1 7.462205576525e-1 4.468604336973e-1 4.857418075658e-1 1.913609553784e-1 4.959414196666e-1 4.768743056215e-2 3.358713972689e-2 6.288583791957e-3 3.329592913737e-2 4.520108151427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012504942518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919099691972e-1 5.102787381502e-1 4.800398628461e-1 7.533847284644e-1 4.517023494115e-1 4.624244259776e-1 1.905174551031e-1 5.116694662188e-1 4.499285485814e-2 2.563454143685e-2 7.876726724155e-3 3.409620070543e-2 4.797762342418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995915673362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801179496102e-1 5.176563085727e-1 4.469983973923e-1 7.516712424802e-1 4.533211828701e-1 5.043914360553e-1 1.803361348334e-1 4.965064492866e-1 4.776790659903e-2 3.449147964493e-2 3.455521752473e-3 3.320302528183e-2 4.599863898287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997424086318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818173584064e-1 5.167231921352e-1 4.473618362292e-1 7.682583992113e-1 4.517501788027e-1 5.030763718958e-1 1.704117434050e-1 4.961403284563e-1 4.834457071299e-2 3.356619410888e-2 2.235611714531e-3 3.157641297324e-2 4.616188826616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000930122300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778772556258e-1 5.185681807206e-1 4.563917074087e-1 7.532597913546e-1 4.488967264753e-1 4.906346728379e-1 1.847702052729e-1 5.034800002995e-1 4.586567138570e-2 3.502489258652e-2 4.343272390297e-3 3.407948611171e-2 4.773825983090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003336078302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838751858083e-1 5.150442703055e-1 4.507278585343e-1 7.576552064542e-1 4.542698834397e-1 4.946191386012e-1 1.783369658159e-1 5.018068929076e-1 4.631946272693e-2 3.326653070417e-2 3.566555021210e-3 3.624145484313e-2 4.760667314012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994609929286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769611685245e-1 5.191381592513e-1 4.435519615998e-1 7.497019121123e-1 4.397646878739e-1 5.091158100673e-1 1.818467245550e-1 5.069771499500e-1 4.832761277945e-2 3.447136126179e-2 2.935394395499e-3 3.515935690652e-2 4.665863000817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017608318436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965832073295e-1 5.078788951083e-1 4.390947418634e-1 7.604325496206e-1 4.720104015926e-1 5.134210076939e-1 1.857050195758e-1 4.800748302500e-1 4.828760484437e-2 3.435747594057e-2 5.453680463945e-3 2.705985403364e-2 4.724905011975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986117211486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874559518992e-1 5.878287304519e-1 3.859604357955e-1 5.863620111535e-1 3.897506347282e-1 5.495979394499e-1 2.953587089679e-1 5.197443820531e-1 5.191121113493e-2 6.028283882026e-2 6.033858362002e-2 5.732858699570e-2 5.419719641595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018233573163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933189300466e-1 5.091454795464e-1 4.838491749703e-1 7.466263373639e-1 4.486214795034e-1 4.627413072119e-1 1.966274298011e-1 5.127461011242e-1 4.532917749407e-2 2.471016169310e-2 8.205293486325e-3 3.854940195462e-2 4.776329896743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013057365792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898680882380e-1 5.134134224584e-1 4.695039721763e-1 7.646636158228e-1 4.340207421897e-1 4.765586996824e-1 1.728425247927e-1 5.266474460404e-1 4.692863802378e-2 2.603179014650e-2 4.139309970482e-3 3.886404564418e-2 4.957507060655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977657927335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926350852464e-1 5.872282920863e-1 3.797978877198e-1 5.771333555185e-1 3.954602416385e-1 5.510084982552e-1 2.927092153754e-1 5.218748293812e-1 5.011203548189e-2 6.059525787131e-2 6.486308690544e-2 5.135044243893e-2 5.288969941627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016274352015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948305141071e-1 5.079231970026e-1 4.442737816511e-1 7.567060178868e-1 4.787981319428e-1 5.080237347707e-1 1.910231179904e-1 4.740539039119e-1 4.683126597632e-2 3.396998886003e-2 6.899512038152e-3 2.604485218119e-2 4.689633369567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012230122454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925319204318e-1 5.088636651057e-1 4.614537812539e-1 7.601880972763e-1 4.567811554253e-1 4.979420595486e-1 1.869829504815e-1 4.860034672786e-1 4.848761434733e-2 3.108396441072e-2 7.262943494742e-3 2.889927863239e-2 4.574922476669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994971295602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773164663876e-1 5.194374927207e-1 4.399227430221e-1 7.522766319333e-1 4.524945393811e-1 5.042105591297e-1 1.777020055739e-1 5.064212343539e-1 4.602356562480e-2 3.332751394435e-2 2.748730363247e-3 3.405123240829e-2 4.903858075922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995677309224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784646794897e-1 5.181604292016e-1 4.398494849804e-1 7.551141307620e-1 4.574351029825e-1 5.039727126608e-1 1.784683141849e-1 5.006217873063e-1 4.576691200353e-2 3.345373126787e-2 3.492200881289e-3 3.261176507367e-2 4.826605842968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015468671064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986985973726e-1 5.080205674583e-1 4.620337098155e-1 7.523787557237e-1 4.567911548309e-1 5.092046123279e-1 1.834532562471e-1 4.819538270762e-1 4.986175142263e-2 3.517302550079e-2 5.226904303213e-3 2.756434171542e-2 4.510816726985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037521095250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114522378437e-1 5.039451914194e-1 4.739584061539e-1 7.599176893876e-1 4.949264150873e-1 4.939760718895e-1 1.847926131399e-1 4.536816207911e-1 4.862124509827e-2 2.947497014222e-2 1.230522429064e-2 2.457779297863e-2 4.589161702789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974852228762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950088060140e-1 5.880182249458e-1 4.111037650657e-1 5.553217854538e-1 3.958487302467e-1 5.096745347196e-1 2.873358832822e-1 5.561650734478e-1 5.057260550346e-2 4.485085108500e-2 6.942609591782e-2 6.351287661224e-2 4.801299646747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995992101203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973527728219e-1 5.836798595594e-1 3.800167054189e-1 6.033592399651e-1 4.040439846315e-1 5.110999940897e-1 2.885709141196e-1 5.429201705682e-1 5.992885662476e-2 6.442029924883e-2 5.227909554613e-2 5.873304089435e-2 4.958716771416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024034933541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015235017662e-1 5.058989455504e-1 4.615400074003e-1 7.585920227051e-1 4.551229358710e-1 5.058117503779e-1 1.791687024527e-1 4.913024079736e-1 4.970712875471e-2 3.445650743074e-2 3.633544682775e-3 2.994995242124e-2 4.732752615447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990128936644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998371831509e-1 5.804310378623e-1 4.034246267401e-1 5.976567968971e-1 3.788606927108e-1 5.347152929740e-1 2.945705126299e-1 5.219177883003e-1 5.243325909386e-2 5.570092162148e-2 5.688611223600e-2 5.954535408808e-2 5.414935833879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980013813444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891265503260e-1 5.877741352726e-1 3.848076496414e-1 5.539551567183e-1 4.212140800075e-1 5.432111585529e-1 3.061506936476e-1 5.086251363119e-1 4.678991300520e-2 6.418555936679e-2 6.915958569332e-2 5.160092006506e-2 5.341327483511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020334239131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007709360272e-1 5.051073798097e-1 4.659869656517e-1 7.654312031355e-1 4.528336058528e-1 4.769923685788e-1 1.806204919353e-1 5.099657989909e-1 4.618505276271e-2 2.668202974867e-2 5.471081427448e-3 3.532372020686e-2 4.896360500324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994561696830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784459544232e-1 5.175874512098e-1 4.569833377799e-1 7.527195216683e-1 4.420834344739e-1 4.943447939763e-1 1.814984903412e-1 5.060247237961e-1 4.759506303875e-2 3.066805215005e-2 3.738038213680e-3 3.635756951307e-2 4.651526624560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978637676241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884971831301e-1 5.894045767682e-1 3.866446903688e-1 5.602564843349e-1 4.181393374630e-1 5.466477783447e-1 2.937365453895e-1 5.163561592368e-1 4.703566144533e-2 6.092287990322e-2 6.748706510339e-2 5.014004389517e-2 5.336927085759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997657890571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030435146570e-1 5.789399232847e-1 4.005254240752e-1 5.977623427858e-1 3.962221831966e-1 5.325759841679e-1 2.937397008125e-1 5.133207599930e-1 5.161565134991e-2 5.807858628216e-2 5.797771586746e-2 5.890325752863e-2 5.495284657006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018757973153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020181067830e-1 5.036550821049e-1 4.941735587847e-1 7.523970286668e-1 4.506913268529e-1 4.497215766212e-1 1.924006575155e-1 5.131469348620e-1 4.514678024744e-2 2.447575638856e-2 7.995082680586e-3 3.546404403938e-2 4.747203760605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995420242312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851985763847e-1 5.155048298503e-1 4.520591546415e-1 7.525592624083e-1 4.499296198641e-1 4.944966757182e-1 1.795377812203e-1 5.033433883439e-1 4.678558361646e-2 3.173191429854e-2 3.834596640000e-3 3.350641783066e-2 4.693244149538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974314170553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849025032697e-1 5.919888257754e-1 4.020156746695e-1 5.572780984226e-1 3.953634215926e-1 5.395701738760e-1 2.982561645541e-1 5.264245598713e-1 4.810870165610e-2 5.774918255037e-2 6.794135297811e-2 5.323321617054e-2 5.148229516698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027786744571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035007813232e-1 5.077053235098e-1 4.367563950110e-1 7.679392318073e-1 5.077205668944e-1 5.171162294003e-1 1.761889607224e-1 4.508893187783e-1 4.862700674976e-2 3.164285039303e-2 1.008521155207e-2 2.342538615283e-2 4.618948227681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994878839573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784142001102e-1 5.174025592009e-1 4.554889544733e-1 7.461454514892e-1 4.408957408486e-1 5.057408975865e-1 1.865318275305e-1 4.978779513162e-1 4.974378157540e-2 3.564898798115e-2 3.286192015727e-3 3.241017806914e-2 4.529211737661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990361562239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785291261069e-1 5.185722712704e-1 4.486999459591e-1 7.513428181283e-1 4.441129251980e-1 5.026185502460e-1 1.780591442054e-1 5.049450282951e-1 4.751727096311e-2 3.314799717477e-2 3.258652643579e-3 3.309951728661e-2 4.645831476147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034291339615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192088791753e-1 4.965156523657e-1 4.760797993080e-1 7.459303255736e-1 4.846250336651e-1 4.850849524828e-1 2.035721314303e-1 4.637785619918e-1 4.781655500451e-2 2.602445795818e-2 1.358265261000e-2 2.766757074616e-2 4.440476730401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984234629392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823567252658e-1 5.887478331227e-1 3.915414180915e-1 5.840203668888e-1 3.940526612637e-1 5.364199403124e-1 3.029031623898e-1 5.156762353017e-1 5.064080018801e-2 6.236915213944e-2 5.885083757384e-2 5.950124312757e-2 5.715425372728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021946290945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051778330930e-1 5.031184174257e-1 4.749690746873e-1 7.585776096780e-1 4.587166786893e-1 4.673342496925e-1 1.862157487709e-1 5.056968742931e-1 4.573466894164e-2 2.640693369357e-2 6.283775690347e-3 3.521278664030e-2 4.850163964960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017686575603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980922033690e-1 5.058208969682e-1 4.681101500033e-1 7.529075471073e-1 4.497064597427e-1 4.908521139941e-1 1.951651406752e-1 4.948827933490e-1 4.784097585168e-2 3.029952792161e-2 6.893031397892e-3 3.138330231025e-2 4.573243291269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010823531137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926002090002e-1 5.091699837583e-1 4.601305769100e-1 7.510904092186e-1 4.450573194637e-1 4.947062082955e-1 1.969787826615e-1 4.974346468271e-1 4.805088739584e-2 3.042444802232e-2 7.534516964423e-3 3.150718664347e-2 4.613835597633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994191476043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988423014659e-1 5.790445729209e-1 4.014855488891e-1 5.900298816345e-1 4.012143415271e-1 4.714782616396e-1 2.999896434057e-1 5.639115176506e-1 5.414785017814e-2 5.074389686611e-2 6.514835279800e-2 6.605818062213e-2 5.209712644576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995936123370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.076547910089e-1 5.756097340415e-1 4.027136940458e-1 5.989514434666e-1 4.070587532634e-1 4.685468551676e-1 2.961535954981e-1 5.548230872340e-1 5.498929924991e-2 5.214830221389e-2 6.247630937665e-2 6.392666973238e-2 5.088358907151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008561481893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932605996423e-1 5.089507354147e-1 4.590846797606e-1 7.526393010954e-1 4.441993632955e-1 4.960401071617e-1 1.950430511911e-1 4.952839241167e-1 4.852167836224e-2 3.201716497425e-2 6.527686989318e-3 3.118969739149e-2 4.580349249753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014030349170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891879569700e-1 5.128752172498e-1 4.664664675469e-1 7.538801047932e-1 4.433401161926e-1 4.799630815024e-1 1.850448127301e-1 5.210248293130e-1 4.603024409495e-2 2.617004301270e-2 5.324333384281e-3 3.572974948249e-2 4.899339289756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999148180066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773286514557e-1 5.194370313282e-1 4.328398190393e-1 7.579301300550e-1 4.500817291346e-1 5.103890237525e-1 1.786287189902e-1 5.051763152937e-1 4.714521743847e-2 3.416519108663e-2 2.746916747762e-3 3.487602737617e-2 4.840340836740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995224462280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760483464704e-1 5.203609558625e-1 4.459618175861e-1 7.531254821278e-1 4.453268223655e-1 4.999005185180e-1 1.804157456190e-1 5.069230598847e-1 4.668365407530e-2 3.378446763289e-2 3.350025659712e-3 3.485962424274e-2 4.848394223576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016928430129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962962200933e-1 5.075500289925e-1 4.654398805468e-1 7.623151163380e-1 4.456854209755e-1 4.799637357122e-1 1.817258769906e-1 5.163652520538e-1 4.599204109743e-2 2.666912581660e-2 5.004102651275e-3 3.511699630034e-2 4.880463256096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994959507243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761485756561e-1 5.204324687916e-1 4.464198976258e-1 7.523917622314e-1 4.439420755633e-1 5.079256858386e-1 1.780716768376e-1 5.045990193646e-1 4.833003110173e-2 3.413650595896e-2 2.445322342835e-3 3.327366894695e-2 4.684281698308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993765242320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757836181580e-1 5.197498247041e-1 4.463524308672e-1 7.509449028872e-1 4.383892664631e-1 5.037404184717e-1 1.806155579204e-1 5.130633017828e-1 4.758873768764e-2 3.334856936143e-2 2.886127920346e-3 3.381781674227e-2 4.748466935339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997110673031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788475349000e-1 5.173844925284e-1 4.485391873893e-1 7.621327179881e-1 4.427489677626e-1 5.014227336573e-1 1.747566210355e-1 5.068968571742e-1 4.702288136845e-2 3.313194746223e-2 2.215887019500e-3 3.465193540794e-2 4.735890933787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997976669745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811864968663e-1 5.172049235117e-1 4.452469058223e-1 7.621165367063e-1 4.442305550669e-1 5.061345595694e-1 1.709908959232e-1 5.073521476314e-1 4.684833992081e-2 3.272253624795e-2 1.655720823280e-3 3.439239049727e-2 4.789466115778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020515752901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984621786903e-1 5.059720798052e-1 4.669954959936e-1 7.621995243266e-1 4.557783925937e-1 5.016482815062e-1 1.811577176992e-1 4.840899938548e-1 4.976785721138e-2 3.471502438878e-2 5.417844737455e-3 2.869636149205e-2 4.561500060219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993715748606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764686691163e-1 5.186829505604e-1 4.354463910252e-1 7.526887623320e-1 4.542169273656e-1 5.125493553431e-1 1.812168987876e-1 4.976734970687e-1 4.716615175783e-2 3.581555206279e-2 3.047348216965e-3 3.144352370983e-2 4.729972125957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017034229436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997948407953e-1 5.054378966068e-1 4.542412977265e-1 7.490596954952e-1 4.817336717195e-1 5.067038284981e-1 1.923545121079e-1 4.665843924834e-1 4.751805674588e-2 3.296086907103e-2 7.376828358111e-3 2.755758174296e-2 4.571075808555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997046448804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034558575145e-1 5.786110647764e-1 3.923520125174e-1 6.109294810337e-1 3.952426239000e-1 5.062334298503e-1 2.904403769299e-1 5.389529842050e-1 6.031531378390e-2 6.445663980758e-2 5.226597399098e-2 5.373443228269e-2 5.005625821188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015936160247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939544306820e-1 5.106210499784e-1 4.655339304921e-1 7.485466355010e-1 4.659196039017e-1 4.994168234297e-1 1.890923001864e-1 4.806096214348e-1 4.796304909372e-2 3.367857888631e-2 7.112547482416e-3 2.709487281836e-2 4.639271635998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983092320346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941250154956e-1 5.843859040246e-1 4.132622114445e-1 5.705522741986e-1 3.962083936019e-1 5.024275283051e-1 2.935159620607e-1 5.493413322603e-1 5.334971044423e-2 5.114524888373e-2 6.501526398238e-2 6.309291287412e-2 4.667056277002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997568353900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.061550225316e-1 5.771374758278e-1 4.082717264633e-1 5.962809266477e-1 3.977048462352e-1 5.042167176585e-1 2.918699305874e-1 5.366915060725e-1 5.697486169305e-2 5.919707732929e-2 5.850517571199e-2 5.645193579426e-2 4.811115134741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017497524258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008499512141e-1 5.041533155838e-1 4.606023563871e-1 7.492586432808e-1 4.868637212394e-1 4.998052728838e-1 1.945372249101e-1 4.611549118801e-1 4.703655692575e-2 3.214524801236e-2 8.574389593020e-3 2.735042068323e-2 4.516551166426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994402945371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833154150409e-1 5.164662140736e-1 4.510277279512e-1 7.583616720602e-1 4.452929626762e-1 5.003423905258e-1 1.738205144721e-1 5.052050650980e-1 4.717377129945e-2 3.144849627007e-2 2.693301032205e-3 3.219126044355e-2 4.706415442755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993046353193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785586105331e-1 5.181712519642e-1 4.376926134010e-1 7.516877717631e-1 4.506322729689e-1 5.073414798245e-1 1.817761091855e-1 5.034756095632e-1 4.607235644124e-2 3.303575566196e-2 3.268766659320e-3 3.276968544618e-2 4.856406978099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994653009099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806861177303e-1 5.181188980018e-1 4.412912220695e-1 7.515414215059e-1 4.544284260447e-1 5.044412908443e-1 1.786291279676e-1 5.016102811152e-1 4.578995427794e-2 3.340297421525e-2 3.395044619131e-3 3.262906602975e-2 4.868918467766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994545898701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796628702054e-1 5.177850736648e-1 4.492312608418e-1 7.558882764507e-1 4.433636808361e-1 5.059617375700e-1 1.764707104994e-1 5.019165961627e-1 4.812746465092e-2 3.368032980309e-2 2.667254183416e-3 3.322149591451e-2 4.656914791850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994768942082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830607225215e-1 5.163615602610e-1 4.501054529891e-1 7.619136081814e-1 4.471345533080e-1 4.973171018078e-1 1.720591452612e-1 5.055636520896e-1 4.655560411586e-2 3.221828796453e-2 2.250543009462e-3 3.253012184028e-2 4.769858873268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995392056053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817814887963e-1 5.170358686620e-1 4.455921398043e-1 7.609392280881e-1 4.493049983054e-1 5.060731069157e-1 1.716985564725e-1 5.021395535077e-1 4.749086833716e-2 3.235942859263e-2 1.739953283063e-3 3.209736175027e-2 4.713950353768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994980127898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811806228244e-1 5.165975461609e-1 4.492194623010e-1 7.574636819877e-1 4.470869478964e-1 5.023025007851e-1 1.770016851676e-1 5.009743520213e-1 4.765649101396e-2 3.275325048710e-2 2.572170562124e-3 3.360437631073e-2 4.656704037981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018631383832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998759463119e-1 5.066847036050e-1 4.781280260880e-1 7.566808242127e-1 4.506266639079e-1 4.668352406707e-1 1.842483111175e-1 5.135934351583e-1 4.534937560734e-2 2.535558425882e-2 5.712330596840e-3 3.654351379368e-2 4.899742850320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997197079696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784457868394e-1 5.184919503592e-1 4.440658862875e-1 7.554591201589e-1 4.481485274841e-1 5.064876503288e-1 1.784143101010e-1 5.030248018366e-1 4.814025413185e-2 3.356080064693e-2 2.661512112262e-3 3.366066024303e-2 4.663581916609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995210455395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808559913470e-1 5.171388456032e-1 4.494587478623e-1 7.576221683135e-1 4.436957216389e-1 5.024666392386e-1 1.764840094530e-1 5.035631447005e-1 4.794660901672e-2 3.363775123506e-2 2.634974240116e-3 3.310578226966e-2 4.660007047659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019342608633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995887375213e-1 5.065900420173e-1 4.527026764832e-1 7.565617577476e-1 4.827790743838e-1 5.001334021557e-1 1.860499026065e-1 4.735702480292e-1 4.706807836162e-2 3.334088849981e-2 6.308855740944e-3 2.784049509928e-2 4.680844998669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994444138032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979240409415e-1 5.833570809740e-1 3.910372463638e-1 5.884879918448e-1 4.103134998430e-1 5.373015814986e-1 2.923706748110e-1 5.101502424810e-1 4.925229002800e-2 6.312903908479e-2 5.966778943891e-2 5.613912334654e-2 5.531353737581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997092805641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757749195963e-1 5.197648338512e-1 4.499582996380e-1 7.578792994560e-1 4.441237122973e-1 4.983263363874e-1 1.799781910157e-1 5.050275913918e-1 4.755006047633e-2 3.396797931808e-2 2.428473464850e-3 3.515512354835e-2 4.715798519970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007834543237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889746117314e-1 5.137809689360e-1 4.731319718753e-1 7.529290717341e-1 4.408935960658e-1 4.685927796111e-1 1.847329100656e-1 5.230474867192e-1 4.576169636547e-2 2.521154742009e-2 6.099228429977e-3 3.560059653280e-2 4.907807774973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974640253958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943670338070e-1 5.868847188467e-1 3.992492175112e-1 5.779126927056e-1 3.852514511895e-1 5.434168159664e-1 2.839426540048e-1 5.256281946627e-1 5.037886712690e-2 5.597093037031e-2 6.280587601406e-2 5.764358359298e-2 5.118821815966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036290015626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.178644776242e-1 4.963631126146e-1 4.743426483590e-1 7.688922948500e-1 4.721082560349e-1 4.694690549022e-1 1.833743124106e-1 4.939915571705e-1 4.612504160592e-2 2.678279553260e-2 9.437407836425e-3 2.926071490709e-2 4.827834177746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021786152488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947050361221e-1 5.094703694295e-1 4.496924786814e-1 7.693379278971e-1 4.711644973314e-1 4.983924207616e-1 1.755615007202e-1 4.878553378108e-1 4.712276279544e-2 3.633990304214e-2 5.164621956134e-3 2.897594873172e-2 4.800334720845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006434137627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827228877815e-1 5.141199667126e-1 4.448185476332e-1 7.745491197050e-1 4.536835389221e-1 4.990183170118e-1 1.721239769426e-1 4.995299736712e-1 4.658063078872e-2 3.420699133829e-2 1.656084637770e-3 3.567847097790e-2 4.774563150432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999951160278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800401939375e-1 5.164018583828e-1 4.485418511777e-1 7.521817655336e-1 4.553173594801e-1 4.973335540276e-1 1.836842422148e-1 4.986329655443e-1 4.658495701838e-2 3.502531318537e-2 3.342464809257e-3 3.550026159757e-2 4.736437336889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992663592324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778540846606e-1 5.196331208527e-1 4.461983394340e-1 7.510362364550e-1 4.432684906477e-1 5.086251036025e-1 1.793530155294e-1 5.008222444410e-1 4.923027465685e-2 3.381763890046e-2 2.492805807096e-3 3.418939786010e-2 4.614283947666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985486175255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889614286723e-1 5.867236189592e-1 3.840324894068e-1 5.940626375733e-1 3.898649052796e-1 5.478885831185e-1 2.888397273247e-1 5.218871280109e-1 5.081401639393e-2 6.166348619728e-2 5.832203905993e-2 5.711803942528e-2 5.530807583327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980805790374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955178084720e-1 5.854387293540e-1 3.932518965358e-1 5.770102444869e-1 3.954246017809e-1 5.446876895139e-1 2.897832171660e-1 5.202063285819e-1 5.001713372576e-2 5.852161049036e-2 6.488065938269e-2 5.468588711843e-2 5.137998376517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014183421104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931103291331e-1 5.107859654223e-1 4.738397582162e-1 7.607276235039e-1 4.464421219198e-1 4.678810500327e-1 1.823133116859e-1 5.181010475334e-1 4.607846896356e-2 2.522244653903e-2 5.704362297211e-3 3.525258551561e-2 4.872435034181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996412022286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798126564428e-1 5.175005113460e-1 4.486972367746e-1 7.549095768977e-1 4.480163221195e-1 5.027741112141e-1 1.782703596275e-1 5.026306649255e-1 4.775261347652e-2 3.300402082111e-2 2.599662672177e-3 3.383055467597e-2 4.661373129263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997279174908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797820760528e-1 5.180391589884e-1 4.410007058494e-1 7.574154927439e-1 4.442573141413e-1 5.083453964150e-1 1.759018220012e-1 5.088545729784e-1 4.716813116522e-2 3.297141348496e-2 2.014855653844e-3 3.335675087096e-2 4.817148456216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010717102845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921695228332e-1 5.106647094655e-1 4.420427920082e-1 7.540646301385e-1 4.705472750918e-1 5.120369368670e-1 1.839562148607e-1 4.840495233057e-1 4.791288981703e-2 3.320024836372e-2 5.314786650703e-3 2.790233413681e-2 4.685523930648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995242577540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795206087165e-1 5.180588270961e-1 4.503209264180e-1 7.542860938243e-1 4.404157503138e-1 5.064412497809e-1 1.772873583851e-1 5.045247882346e-1 4.834212793964e-2 3.350455471508e-2 2.806960744713e-3 3.326107856300e-2 4.647225280868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994116568460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829948701590e-1 5.169047751862e-1 4.425353038081e-1 7.503744212606e-1 4.559896920225e-1 5.014772919434e-1 1.801310828312e-1 5.005228720002e-1 4.544443218258e-2 3.287732036523e-2 3.855294868756e-3 3.248921045773e-2 4.852000137452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978359682558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945276535490e-1 5.853120778468e-1 4.322669259033e-1 5.501459835167e-1 3.899886599844e-1 4.938748828836e-1 2.983513559686e-1 5.562856323950e-1 5.025704076015e-2 4.411186709404e-2 7.221576655769e-2 6.451752118179e-2 4.650431491752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017748001909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944043165243e-1 5.107285461958e-1 4.657980373597e-1 7.539388130686e-1 4.683524870375e-1 4.965775758089e-1 1.860292972855e-1 4.804698766597e-1 4.738431814071e-2 3.210050456994e-2 7.321568950749e-3 2.794913731775e-2 4.669352298971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998646277486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770432542128e-1 5.194818090792e-1 4.456239781026e-1 7.595868130884e-1 4.448787206985e-1 5.054311765106e-1 1.751030979151e-1 5.072412098112e-1 4.766312828124e-2 3.445795160285e-2 1.875871580457e-3 3.265105760937e-2 4.760820899349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001805780244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813516014971e-1 5.155952503070e-1 4.511626078162e-1 7.623213843257e-1 4.434405044833e-1 5.019782664360e-1 1.784262748686e-1 5.029995752309e-1 4.785976630591e-2 3.462758119498e-2 2.793538749834e-3 3.298656479765e-2 4.626286423118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995582407983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788343985497e-1 5.176480132757e-1 4.414375122111e-1 7.532959502686e-1 4.530708777567e-1 5.075933019200e-1 1.806137367420e-1 4.974773363854e-1 4.743356986276e-2 3.547569257726e-2 3.268563208413e-3 3.252605772070e-2 4.690739750418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019643912068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969379441638e-1 5.066960323615e-1 4.649753466110e-1 7.689373007508e-1 4.504735772405e-1 5.018139627783e-1 1.785311785316e-1 4.881033251394e-1 4.945625494510e-2 3.332010434836e-2 5.697436629027e-3 2.901392783258e-2 4.568752073617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002235473056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833180008249e-1 5.159377818844e-1 4.526452140372e-1 7.630695230615e-1 4.407631689213e-1 5.066214442227e-1 1.718284227322e-1 5.020955865808e-1 4.947959592728e-2 3.667358677925e-2 1.721985036570e-3 3.267473122744e-2 4.540643181997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997649382401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763619892579e-1 5.191882891943e-1 4.471513009700e-1 7.577545606687e-1 4.476861827552e-1 5.012800229360e-1 1.762370879052e-1 5.066889116844e-1 4.686376013289e-2 3.540637803908e-2 2.412273556329e-3 3.286363415237e-2 4.775499114831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015220417987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920763042717e-1 5.109118579512e-1 4.468323210125e-1 7.572995705031e-1 4.774570190089e-1 5.080635925333e-1 1.827092628131e-1 4.782873872855e-1 4.776885973038e-2 3.377659984068e-2 5.778293994855e-3 2.720266961891e-2 4.705667942282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998845753043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813978442266e-1 5.169948962169e-1 4.441765265453e-1 7.625268756968e-1 4.489200422677e-1 5.029644097480e-1 1.739611100729e-1 5.042671989223e-1 4.667238484777e-2 3.346772864984e-2 1.925107115863e-3 3.343086917820e-2 4.814075955431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998036924849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825870137354e-1 5.157755449725e-1 4.438435020779e-1 7.635466183345e-1 4.510683909512e-1 5.030764416039e-1 1.724071108844e-1 5.032197102760e-1 4.677862582301e-2 3.312487570056e-2 2.079123042797e-3 3.304994236608e-2 4.748002508100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998230770292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807252397776e-1 5.168867178422e-1 4.467015902516e-1 7.560954310300e-1 4.420574213932e-1 5.039789019706e-1 1.790914395686e-1 5.089148355544e-1 4.756713072675e-2 3.189991584683e-2 2.680050474568e-3 3.444659763530e-2 4.718549822031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987656857023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933643944107e-1 5.856074445971e-1 3.976892041358e-1 5.950826074492e-1 3.825249823933e-1 5.398198790422e-1 2.877495021810e-1 5.233442831438e-1 5.140639782961e-2 5.874443888196e-2 5.760735848520e-2 6.049393168921e-2 5.422243278342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975440103055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937818321084e-1 5.867570937192e-1 3.785710039369e-1 5.801831854542e-1 4.011823514005e-1 5.525030416621e-1 2.836642068244e-1 5.218196849011e-1 4.847251932135e-2 6.103236996019e-2 6.405557975505e-2 5.078314693501e-2 5.263408707629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015003368387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912783034058e-1 5.105353007422e-1 4.623179403460e-1 7.676120155090e-1 4.489020362659e-1 4.802955826520e-1 1.764928860594e-1 5.165955259631e-1 4.647149070827e-2 2.647120911852e-2 4.181782940478e-3 3.440945801485e-2 4.943983666169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996426986556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770067861943e-1 5.188276041991e-1 4.520633451136e-1 7.527783815924e-1 4.439900038186e-1 4.982961597304e-1 1.802530796791e-1 5.067964905661e-1 4.737361202998e-2 3.478266498520e-2 2.865573234203e-3 3.447520995622e-2 4.691807545641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022036878822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008736191649e-1 5.056014276910e-1 4.612774608464e-1 7.661123501905e-1 4.570166157248e-1 4.804216154231e-1 1.763223646125e-1 5.107942015299e-1 4.629072108081e-2 2.688795947197e-2 3.821400489522e-3 3.672739239348e-2 4.988975020268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016003323276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970219486361e-1 5.083208649479e-1 4.428881376396e-1 7.667279265354e-1 4.685983253737e-1 5.103138591479e-1 1.752412490979e-1 4.847849990071e-1 4.878678180732e-2 3.341947356933e-2 3.550051347458e-3 2.940324385243e-2 4.694646231357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998092756003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795660893539e-1 5.173346197781e-1 4.499880522995e-1 7.619424058789e-1 4.398873241635e-1 5.048050229355e-1 1.759511544371e-1 5.046403286953e-1 4.846692852252e-2 3.429550684913e-2 2.153552523117e-3 3.288448102419e-2 4.617728954233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997774577144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792012496368e-1 5.177915128408e-1 4.402622309268e-1 7.627789474326e-1 4.483835251125e-1 5.054354239216e-1 1.723812048258e-1 5.076327145851e-1 4.683005170047e-2 3.464428438386e-2 1.709629845679e-3 3.263747256289e-2 4.808632936938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986323419734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857653380705e-1 5.865333675251e-1 4.048564357783e-1 5.909010451525e-1 3.831985985402e-1 5.324502125937e-1 2.978040192928e-1 5.196843011820e-1 5.210126841559e-2 5.926766065537e-2 5.794998417359e-2 6.120827481445e-2 5.460291353957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013937886630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972777658061e-1 5.074514240839e-1 4.509966929034e-1 7.556434324120e-1 4.671094352157e-1 5.025939918337e-1 1.835097339559e-1 4.867853063251e-1 4.737867237396e-2 3.286264943184e-2 5.118564595506e-3 2.964033365351e-2 4.756988403916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992721205104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775450703083e-1 5.193421210146e-1 4.416063348528e-1 7.537372589320e-1 4.453566480893e-1 5.085078060943e-1 1.784984717718e-1 5.049280532532e-1 4.801873816073e-2 3.322550733803e-2 2.662289424159e-3 3.260083199687e-2 4.669207386753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993189155544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763390985352e-1 5.188452346949e-1 4.509396543097e-1 7.529476572503e-1 4.356225858212e-1 5.014430589692e-1 1.808579614977e-1 5.127683173202e-1 4.784781271114e-2 3.234936340290e-2 2.781660528539e-3 3.357681914873e-2 4.686993135443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016971809776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971014744697e-1 5.078407118280e-1 4.474755586548e-1 7.517000578663e-1 4.820889259252e-1 5.061777655771e-1 1.895616964896e-1 4.738113995296e-1 4.706033545938e-2 3.374681315846e-2 7.323969311326e-3 2.629516988537e-2 4.678793162104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975718713352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900709306127e-1 5.868888437570e-1 3.817960176309e-1 5.651517068720e-1 4.141203890315e-1 5.488516192818e-1 2.975112447947e-1 5.129292207606e-1 4.796385201390e-2 6.145187672406e-2 6.779780583855e-2 5.001746033135e-2 5.116774570318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014735610677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932965297654e-1 5.101764019825e-1 4.631417716747e-1 7.614127375751e-1 4.445966808346e-1 4.817333803796e-1 1.784403321896e-1 5.197752663907e-1 4.659272321782e-2 2.628523550972e-2 4.700852296996e-3 3.563731238238e-2 4.894638647798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997669243603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792091769085e-1 5.183971897465e-1 4.441172951890e-1 7.559680122593e-1 4.425670548447e-1 5.063227281480e-1 1.797062990706e-1 5.050460796616e-1 4.810769567105e-2 3.327101062872e-2 2.864764039068e-3 3.502092426562e-2 4.707101317055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994550541408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792387129567e-1 5.183600080156e-1 4.457785327433e-1 7.606849938481e-1 4.482735503279e-1 5.058862241328e-1 1.722295711891e-1 5.028929383813e-1 4.747940901709e-2 3.225349900940e-2 1.901989440704e-3 3.249233162632e-2 4.707878071997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999581784425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822617435187e-1 5.164233029399e-1 4.506572208983e-1 7.579077423788e-1 4.482065262462e-1 4.985076576474e-1 1.787186012380e-1 5.035360533561e-1 4.664144651486e-2 3.244251811747e-2 3.067608208192e-3 3.347710708902e-2 4.773425627179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999058824922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825971414990e-1 5.155689200679e-1 4.550083784764e-1 7.544145524823e-1 4.432678523919e-1 4.945423667826e-1 1.807844192757e-1 5.075164183596e-1 4.717123700957e-2 3.223174825245e-2 3.824204440933e-3 3.510223613749e-2 4.702934974599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017815974955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980674639200e-1 5.065353676094e-1 4.865999976893e-1 7.477147086613e-1 4.493487843120e-1 4.577533273184e-1 1.933442064755e-1 5.169984672764e-1 4.500576121705e-2 2.455385320048e-2 7.757442959343e-3 3.618263778288e-2 4.795395653251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993028409995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802538722782e-1 5.179971769802e-1 4.404994786667e-1 7.499830261440e-1 4.490937520199e-1 5.037847730594e-1 1.797583738745e-1 5.066991770685e-1 4.600395260663e-2 3.270314959369e-2 2.997785919177e-3 3.423695445426e-2 4.901693732958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995417044741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812635310128e-1 5.173417026327e-1 4.490430677740e-1 7.610261561419e-1 4.446375429495e-1 5.033868971490e-1 1.717848853392e-1 5.052968011061e-1 4.769339884860e-2 3.210502037199e-2 2.112366840862e-3 3.283365636552e-2 4.689201820929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998009754895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821761077692e-1 5.157876371023e-1 4.532085826128e-1 7.573848705999e-1 4.484622230998e-1 4.984219276796e-1 1.784095737923e-1 5.007296474756e-1 4.760297125060e-2 3.182512198799e-2 3.385989307230e-3 3.433841891780e-2 4.627668329947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997429293202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827655684156e-1 5.161291615739e-1 4.469286091380e-1 7.581356971611e-1 4.465192722081e-1 5.013275776016e-1 1.770495367887e-1 5.064701359730e-1 4.693979604867e-2 3.136383186905e-2 3.261325305775e-3 3.319830844257e-2 4.734047267577e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995542156032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210455966146e0 4.029582236062e-1 1.171833737070e0 1.139601723438e0 1.872763737642e0 1.430994443193e-1 7.633317364661e-2 -6.933534911402e-2 5.243263248620e-3 1.675890789564e-2 1.261125830095e-2 9.608604922598e-3 3.609464911048e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993690694139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216269352868e0 3.994655660750e-1 1.694093901055e0 1.130473279942e0 1.356375893205e0 -1.442638854638e-2 7.461273496634e-2 8.930485559530e-2 4.042325491154e-3 1.122020151511e-2 1.265289402695e-2 1.473135783019e-2 4.874720115150e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983019166935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200139785750e0 4.091539758385e-1 1.697362452371e0 1.128452961920e0 1.341853403505e0 -1.222681909621e-2 7.548002997834e-2 9.523298441956e-2 3.878502852605e-3 1.136921723993e-2 1.280430977511e-2 1.495199039851e-2 4.566371982606e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990661828055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203621245632e0 4.068366157128e-1 1.161161361416e0 1.143003463178e0 1.871162967767e0 1.465848191112e-1 7.738744089719e-2 -6.721277785457e-2 5.122997365620e-3 1.726648105882e-2 1.249853712444e-2 9.780644778867e-3 3.448031867158e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993252009939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221496189353e0 3.971895906483e-1 1.691924863414e0 1.139287826650e0 1.345110841472e0 -1.349898352584e-2 7.515052925029e-2 8.942005842512e-2 4.011248266526e-3 1.112449557833e-2 1.255596804253e-2 1.471946410806e-2 4.759918256497e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988316307554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207771672488e0 4.040915998257e-1 1.691636601755e0 1.127612118345e0 1.349649775124e0 -1.107792267282e-2 7.634708360163e-2 9.434705775812e-2 4.189570350381e-3 1.123637156160e-2 1.289582021969e-2 1.477626395288e-2 4.840295244446e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997188390756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231101779313e0 3.924156769345e-1 1.172397819575e0 1.142361339849e0 1.868205423603e0 1.384570123457e-1 7.339607507813e-2 -6.796111952485e-2 5.039829395768e-3 1.629668503303e-2 1.264471702327e-2 9.071029736575e-3 3.762122394053e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992354154930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216656888887e0 4.016741911581e-1 1.658863597386e0 1.125412506823e0 1.392306040032e0 -4.689409982564e-3 7.637482747022e-2 7.779718112503e-2 3.745184440494e-3 1.149237476529e-2 1.245711608178e-2 1.546627175295e-2 4.797384991340e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948599003915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155125512794e0 4.335961846014e-1 1.115480014497e0 1.115098000659e0 1.838376045660e0 1.938827037795e-1 8.823447130630e-2 -4.329198005392e-2 5.424659194093e-3 1.750084597952e-2 1.531798622987e-2 9.574186558401e-3 4.280372708920e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983913604344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202978767692e0 4.085641106616e-1 1.667658264045e0 1.124762729336e0 1.366983893920e0 -4.300923034291e-3 8.030145241865e-2 8.832689725577e-2 3.963865967543e-3 1.151092685941e-2 1.258991464978e-2 1.565375864933e-2 4.919945922637e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982372310510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206971036322e0 4.064271011069e-1 1.678808438013e0 1.118817539002e0 1.371637743952e0 -7.842250072697e-3 7.650243694879e-2 8.383684111666e-2 3.729828200104e-3 1.141908187360e-2 1.248416079626e-2 1.513522139120e-2 4.445131860055e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980662580079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198205255444e0 4.102232018837e-1 1.708637160271e0 1.115533674079e0 1.330854153437e0 -1.250780993147e-2 7.844165304045e-2 1.027476887678e-1 4.129665151214e-3 1.125210905196e-2 1.316075255079e-2 1.509271296541e-2 4.892363368328e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970008496396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187307851872e0 4.173976456491e-1 1.676555830140e0 1.116416520335e0 1.345013558204e0 -3.769439913225e-3 7.984707203965e-2 1.026438450659e-1 4.044168645124e-3 1.158736217342e-2 1.308553720693e-2 1.521190191319e-2 4.666643064391e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966307006701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177440535870e0 4.220268039362e-1 1.678824369520e0 1.112546310040e0 1.337752195376e0 -1.102263664073e-3 8.127019282267e-2 1.083648978803e-1 4.100311009932e-3 1.149767386274e-2 1.365988281484e-2 1.513284682862e-2 4.793250404181e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004554598949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238574362859e0 3.880202993312e-1 1.693399788242e0 1.150246154079e0 1.358354711939e0 -1.810204245547e-2 6.991807258651e-2 7.800199000102e-2 3.925097115248e-3 1.094113760885e-2 1.207012369825e-2 1.437624315948e-2 4.828660783243e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981062921134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204536956659e0 4.064738766887e-1 1.159028970225e0 1.127139458608e0 1.854469477736e0 1.575793408638e-1 7.943893946103e-2 -5.645552500080e-2 5.302735288411e-3 1.676073768772e-2 1.350848366273e-2 9.190970764449e-3 4.088498491082e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981315131585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202981960459e0 4.073345962108e-1 1.164035340269e0 1.131539073867e0 1.853242718728e0 1.565280865580e-1 7.708473950300e-2 -5.999815291648e-2 5.297663993486e-3 1.655755053052e-2 1.340403711631e-2 9.290922267421e-3 4.016594998230e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967279246217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178624730330e0 4.210065352300e-1 1.671027664671e0 1.124780125137e0 1.332898527832e0 1.325533504357e-3 8.010629931235e-2 1.081618796128e-1 4.233874036765e-3 1.157245962781e-2 1.362106519821e-2 1.509319365460e-2 4.827358070498e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.516070748009e-2" y3="-1.638780674841e-2" z3="3.288214477451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187016283051e0" y3="6.931595838079e-1" z3="-7.787423491052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152017247779e0" y3="2.137956233129e0" z3="-3.343492980754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.395709995773e-2" y3="2.888707886819e0" z3="5.968747802390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518525400490e0" y3="-5.305171252705e-3" z3="7.299000551827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273388337534e0" y3="6.818989693290e-1" z3="-2.194126875432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280376011643e0" y3="2.191916008835e0" z3="-1.362118259933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517429442346e0" y3="2.867218145193e0" z3="1.863498148239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953753769683e0" y3="1.815202255821e-2" z3="3.515826016103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712294155998e0" y3="7.206236028478e-1" z3="3.047923991477e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689063769202e0" y3="2.143492667167e0" z3="2.574046935396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906821472783e0" y3="2.892468609011e0" z3="-1.891625884745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379614940961e0" y3="-1.215421572287e-2" z3="-4.862020467494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182471452021e0" y3="6.922029585123e-1" z3="-1.268095730506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209009386693e0" y3="2.145081793963e0" z3="-3.556445962592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403477042767e0" y3="2.877900432321e0" z3="2.601466988993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882236727621e0" y3="-1.668373520565e-2" z3="1.101160785311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651513917935e0" y3="6.864411387355e-1" z3="-2.262176615152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663309863267e0" y3="2.192938403724e0" z3="-9.773836066209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866427171986e0" y3="2.854614965631e0" z3="3.677281324726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230203512977e1" y3="-1.151562168568e-2" z3="2.021556972377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106728962513e1" y3="7.018248667473e-1" z3="2.170494081335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106659703049e1" y3="2.139328260952e0" z3="3.568647066849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227729024585e1" y3="2.862784185411e0" z3="4.028741962451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471890830676e1" y3="1.455434221761e-2" z3="-4.649742927840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351601284655e1" y3="6.930360999116e-1" z3="9.387699908435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347364795778e1" y3="2.152480018629e0" z3="-5.098324267989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474608382237e1" y3="2.902583357020e0" z3="-1.110516454475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724695217194e1" y3="-2.749301786338e-2" z3="-3.228334352094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594076388153e1" y3="7.392549902662e-1" z3="-3.894845807764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555360382e1" y3="2.167192938799e0" z3="-1.276036624765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719628715097e1" y3="2.834831954927e0" z3="-5.972539115729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969749268077e1" y3="2.297912706821e-2" z3="2.610096240014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847061168434e1" y3="7.384736844870e-1" z3="-1.195734132927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842934084578e1" y3="2.114433535988e0" z3="-1.405774072926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966128554825e1" y3="2.876274193565e0" z3="-2.864452899389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.454964440300e-2" y3="4.243766309989e0" z3="3.212301002674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235775478183e0" y3="4.955477575522e0" z3="3.417222322744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232221237919e0" y3="6.382107473089e0" z3="4.982869857082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.154925701997e-3" y3="7.091373724770e0" z3="5.290605790487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497838178244e0" y3="4.272961963641e0" z3="3.826292879583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256059880474e0" y3="4.976103083964e0" z3="4.522483039256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242917659631e0" y3="6.374596551529e0" z3="5.062210318213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475204809717e0" y3="7.110066270268e0" z3="3.850200461549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937039470363e0" y3="4.288318280460e0" z3="2.149843883457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720352689583e0" y3="4.980974426204e0" z3="3.872641664154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729449885153e0" y3="6.403140284815e0" z3="3.269874842062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925737109770e0" y3="7.071121440382e0" z3="7.921786132232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389125107530e0" y3="4.240444903963e0" z3="2.537102891709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151824930731e0" y3="4.964381832419e0" z3="2.491230935977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164045635408e0" y3="6.384104398514e0" z3="1.686233721412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388900638976e0" y3="7.049799437281e0" z3="6.788263131411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845719046255e0" y3="4.255723043336e0" z3="5.426329316313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615670704195e0" y3="4.955934194147e0" z3="4.283919040896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608980741607e0" y3="6.360248334885e0" z3="2.955516844677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849088124250e0" y3="7.049526391139e0" z3="2.566321035314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229819238577e1" y3="4.256307992104e0" z3="5.509241196136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107296900227e1" y3="4.970827108564e0" z3="6.290660437926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105437987079e1" y3="6.390918141009e0" z3="4.878714593291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230270257315e1" y3="7.116116824939e0" z3="4.021733409179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475716946379e1" y3="4.303772386410e0" z3="2.810876764390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354640951357e1" y3="4.983669848591e0" z3="4.854573811757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354064089520e1" y3="6.396981591371e0" z3="4.891950217517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476979698028e1" y3="7.095692714548e0" z3="3.478215062822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722045594698e1" y3="4.266894934768e0" z3="6.731672545451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598616233090e1" y3="4.986961600107e0" z3="2.037482147285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597632872541e1" y3="6.386181959329e0" z3="2.334729356619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718623533147e1" y3="7.124011153662e0" z3="-7.943074003868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967848244622e1" y3="4.271490020947e0" z3="1.308181140323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843605794253e1" y3="4.936538970692e0" z3="1.417187291925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848321261984e1" y3="6.381168330115e0" z3="-2.257523375335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968610106293e1" y3="7.104889149811e0" z3="3.493225236746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.909316728098e-2" y3="8.489695171789e0" z3="3.778102053058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228216009222e0" y3="9.219184873022e0" z3="3.568739992901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231077579096e0" y3="1.065224409910e1" z3="2.451520881494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.347680972988e-2" y3="1.137554624728e1" z3="6.516542471417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452162626097e0" y3="8.475367114178e0" z3="1.963759467420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200458471687e0" y3="9.168033862990e0" z3="3.779197959178e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219555420839e0" y3="1.064426171373e1" z3="-1.907448150745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489548477300e0" y3="1.135939845014e1" z3="2.244991402562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899805814280e0" y3="8.464675073678e0" z3="-3.556971653523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632764517711e0" y3="9.212048394480e0" z3="-2.357379268619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687382674057e0" y3="1.065722684918e1" z3="1.124812403700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913699735103e0" y3="1.133834671750e1" z3="1.644242860757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415533256432e0" y3="8.476765560199e0" z3="-2.458295201721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156419074757e0" y3="9.242551298532e0" z3="-3.812913778878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151684025201e0" y3="1.064861005702e1" z3="4.068408062686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360847118034e0" y3="1.131597523247e1" z3="2.216065442400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837062048517e0" y3="8.453491464312e0" z3="-1.628344181739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621345667074e0" y3="9.221395120856e0" z3="4.471606556287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610320872454e0" y3="1.059123138809e1" z3="1.569006772126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855205799750e0" y3="1.131080340053e1" z3="1.834535215128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231967844438e1" y3="8.450698706262e0" z3="4.271829443641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110918916701e1" y3="9.196753259519e0" z3="-2.891245150737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107905184864e1" y3="1.064365739709e1" z3="-1.126007887278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193988191e1" y3="1.134577153256e1" z3="7.082947339604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479312450942e1" y3="8.490929611926e0" z3="8.173668208308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355488022120e1" y3="9.125194061113e0" z3="-2.552080214591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353319426594e1" y3="1.069184536591e1" z3="-2.712985608566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477088663732e1" y3="1.137917924186e1" z3="7.592562248423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721352051365e1" y3="8.556300603812e0" z3="1.617157834525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598466806723e1" y3="9.234520575152e0" z3="6.750409351639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598423183994e1" y3="1.066350200684e1" z3="1.571246896143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722132078008e1" y3="1.133688972044e1" z3="1.102654412816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966036749014e1" y3="8.510557664871e0" z3="3.600477013890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842514935051e1" y3="9.228066041191e0" z3="2.775453756466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842563667967e1" y3="1.065247393869e1" z3="2.715281286090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966962909938e1" y3="1.136109826028e1" z3="2.688986431528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.500544600950e-3" y3="1.275457200901e1" z3="-1.554668870018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208419026766e0" y3="1.349614468314e1" z3="1.161696969842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229205631903e0" y3="1.490200791280e1" z3="2.459336523811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.801138414271e-2" y3="1.563377431884e1" z3="-3.485074033442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493332996461e0" y3="1.275466121799e1" z3="8.593373765438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258317343470e0" y3="1.344301705328e1" z3="-2.789783049308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281099783480e0" y3="1.492014944939e1" z3="-3.684600084917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490208171021e0" y3="1.562461489418e1" z3="7.145244734811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911754297441e0" y3="1.275086934633e1" z3="3.316463381718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690178258655e0" y3="1.346514803414e1" z3="2.392450041583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682766879087e0" y3="1.490236385011e1" z3="2.457483571544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913382912090e0" y3="1.560249213561e1" z3="3.404581578580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371979008633e0" y3="1.273807418099e1" z3="3.795688478962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147851042129e0" y3="1.345611695820e1" z3="4.062321701671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152695795294e0" y3="1.487502219474e1" z3="3.668933793212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379959465391e0" y3="1.554921456852e1" z3="2.385272588788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844467948135e0" y3="1.272288428672e1" z3="2.652351193427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598310498384e0" y3="1.344264533534e1" z3="3.210230152101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583950052124e0" y3="1.484468895320e1" z3="2.101296815686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804819658968e0" y3="1.556908340170e1" z3="-1.726992255552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229119320512e1" y3="1.273943161063e1" z3="2.819563573426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106239441737e1" y3="1.341474990976e1" z3="2.447493255438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109111552063e1" y3="1.482683497538e1" z3="-1.078762709846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233396963862e1" y3="1.556437098967e1" z3="3.195801087922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472746662911e1" y3="1.277703661210e1" z3="1.895106302178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352586049183e1" y3="1.346704532427e1" z3="2.878762620906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352083065970e1" y3="1.490367256121e1" z3="2.346466663790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476927673745e1" y3="1.563496473656e1" z3="3.041485991087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724861100830e1" y3="1.277791228639e1" z3="-9.108393862802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596064028552e1" y3="1.352720622074e1" z3="-2.166484883299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599289060849e1" y3="1.494417706200e1" z3="3.137607193946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721720802897e1" y3="1.562326994365e1" z3="3.705611370595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967964423202e1" y3="1.278493072019e1" z3="2.335595364559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847418379714e1" y3="1.350636971409e1" z3="2.023443013515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845948718149e1" y3="1.490285629469e1" z3="2.869872947559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968830168305e1" y3="1.561208417393e1" z3="2.289196326007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166586290998e-3" y3="1.709957012572e1" z3="-1.338582831007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230740791115e0" y3="1.776668838821e1" z3="2.698792167889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215019272440e0" y3="1.917802139168e1" z3="3.095765994923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.202290878798e-2" y3="1.987209151778e1" z3="2.196225483513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474977148626e0" y3="1.702680809760e1" z3="2.184182911103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268254907290e0" y3="1.776942697866e1" z3="1.408630781723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265630876210e0" y3="1.915220668204e1" z3="2.389324192104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505744392685e0" y3="1.986618908400e1" z3="2.534582268483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903969727475e0" y3="1.700559721959e1" z3="3.107347168385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704242238468e0" y3="1.773046327988e1" z3="3.482848713712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719125649094e0" y3="1.915884128958e1" z3="2.996621283244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947092775137e0" y3="1.987795334535e1" z3="1.970242570716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400550336977e0" y3="1.697821791015e1" z3="-9.351308031086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123234506768e0" y3="1.773153845906e1" z3="-1.544958013260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163942846390e0" y3="1.917689115701e1" z3="1.608767126096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384114416394e0" y3="1.985428035672e1" z3="9.552814867053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849804172219e0" y3="1.702834409316e1" z3="1.131891593383e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643990258301e0" y3="1.773223146070e1" z3="7.002945658958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630388672636e0" y3="1.913095017578e1" z3="9.570237283946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860897581453e0" y3="1.983348770638e1" z3="1.235439929686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230571710231e1" y3="1.698401233803e1" z3="-2.957738938913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106105448526e1" y3="1.771668915225e1" z3="-5.809473877950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108125070523e1" y3="1.911925245306e1" z3="6.751762373707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231104371892e1" y3="1.984796453390e1" z3="9.562305196685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479096416134e1" y3="1.703187219180e1" z3="2.287588174872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358653475471e1" y3="1.774211400104e1" z3="-1.838668349006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383234384e1" y3="1.918072386621e1" z3="3.495629818792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475664318762e1" y3="1.987618697499e1" z3="3.907186955523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722540587155e1" y3="1.704113598624e1" z3="4.315285043223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599922975965e1" y3="1.774677236768e1" z3="3.275526675913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600514865073e1" y3="1.916249089079e1" z3="1.352618672634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721756755944e1" y3="1.983971252589e1" z3="8.448143070344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661160735e1" y3="1.704838540340e1" z3="3.267952091292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845468681520e1" y3="1.775532752713e1" z3="4.176897614136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844745621108e1" y3="1.916593594781e1" z3="2.927389490926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967454600850e1" y3="1.988647212211e1" z3="2.375382800107e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.233030148067e-1" y3="1.652236170908e1" z3="-1.485482380050e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678611935196e0" y3="1.731069204797e1" z3="-1.311959221093e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305208525185e1" y3="1.734789177221e1" z3="-1.491615416849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389234805651e0" y3="1.412109848978e1" z3="-1.573530780929e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041810200460e1" y3="1.509342777302e1" z3="-1.399075467768e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658794570910e1" y3="1.322618592171e1" z3="-1.309036046193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.160509949826e0" y3="9.783566302115e0" z3="-1.355807056200e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.895949305054e0" y3="8.887739768320e0" z3="-1.572729473721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351868626970e1" y3="9.902052559261e0" z3="-1.471019939372e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113301496614e0" y3="8.757488340374e0" z3="-1.541405695240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043189353527e1" y3="8.727852968415e0" z3="-1.486764656425e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788837827903e1" y3="6.763856036830e0" z3="-1.300437008192e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769805186563e0" y3="2.611684826217e0" z3="-1.555848692221e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491657924208e0" y3="2.635708073461e0" z3="-1.505155053976e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395724189501e1" y3="2.639622535565e0" z3="-1.340644812989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297292427881e0" y3="1.481992447642e0" z3="-1.423276896439e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771761894092e0" y3="1.518743516417e0" z3="-1.401615575664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659656128063e1" y3="2.609709500642e-1" z3="-1.590572733380e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0164,.0329;-1.187,.6932,-.0779;-1.152,2.138,-.3343;.034,2.8887,.0597;2.5185,-.0053,.073;1.2734,.6819,-.2194;1.2804,2.1919,-.1362;2.5174,2.8672,.1863;4.9538,.0182,.0352;3.7123,.7206,.003;3.6891,2.1435,.0257;4.9068,2.8925,-.1892;7.3796,-.0122,-.0486;6.1825,.6922,-.1268;6.209,2.1451,-.3556;7.4035,2.8779,.026;9.8822,-.0167,.1101;8.6515,.6864,-.2262;8.6633,2.1929,-.0977;9.8664,2.8546,.3677;12.302,-.0115,.2022;11.0673,.7018,.217;11.0666,2.1393,.3569;12.2773,2.8628,.4029;14.7189,.0146,-.0465;13.516,.693,.0939;13.4736,2.1525,-.051;14.7461,2.9026,-.1111;17.247,-.0275,-.3228;15.9408,.7393,-.3895;15.9956,2.1672,-.1276;17.1963,2.8348,-.0597;19.6975,.023,.0261;18.4706,.7385,-.1196;18.4293,2.1144,-.1406;19.6613,2.8763,-.2864;.0145,4.2438,.3212;-1.2358,4.9555,.3417;-1.2322,6.3821,.4983;-.0022,7.0914,.5291;2.4978,4.273,.3826;1.2561,4.9761,.4522;1.2429,6.3746,.5062;2.4752,7.1101,.385;4.937,4.2883,.215;3.7204,4.981,.3873;3.7294,6.4031,.327;4.9257,7.0711,.0792;7.3891,4.2404,.2537;6.1518,4.9644,.2491;6.164,6.3841,.1686;7.3889,7.0498,.0679;9.8457,4.2557,.5426;8.6157,4.9559,.4284;8.609,6.3602,.2956;9.8491,7.0495,.2566;12.2982,4.2563,.5509;11.073,4.9708,.6291;11.0544,6.3909,.4879;12.3027,7.1161,.4022;14.7572,4.3038,.2811;13.5464,4.9837,.4855;13.5406,6.397,.4892;14.7698,7.0957,.3478;17.2205,4.2669,.0673;15.9862,4.987,.2037;15.9763,6.3862,.2335;17.1862,7.124,-.0794;19.6785,4.2715,.1308;18.4361,4.9365,.1417;18.4832,6.3812,-.0226;19.6861,7.1049,.3493;-.0291,8.4897,.3778;-1.2282,9.2192,.3569;-1.2311,10.6522,.2452;-.0235,11.3755,.0652;2.4522,8.4754,.1964;1.2005,9.168,.0038;1.2196,10.6443,-.1907;2.4895,11.3594,.0224;4.8998,8.4647,-.3557;3.6328,9.212,-.2357;3.6874,10.6572,.0112;4.9137,11.3383,.1644;7.4155,8.4768,-.2458;6.1564,9.2426,-.3813;6.1517,10.6486,.0407;7.3608,11.316,.2216;9.8371,8.4535,-.1628;8.6213,9.2214,.0447;8.6103,10.5912,.1569;9.8552,11.3108,.1835;12.3197,8.4507,.0427;11.1092,9.1968,-.2891;11.0791,10.6437,-.0113;12.2819,11.3458,.0708;14.7931,8.4909,.0817;13.5549,9.1252,-.2552;13.5332,10.6918,-.2713;14.7709,11.3792,.0076;17.2135,8.5563,.1617;15.9847,9.2345,.0675;15.9842,10.6635,.0157;17.2213,11.3369,.1103;19.6604,8.5106,.36;18.4251,9.2281,.2775;18.4256,10.6525,.2715;19.6696,11.3611,.2689;-.0085,12.7546,-.0155;-1.2084,13.4961,.1162;-1.2292,14.902,.0246;-.018,15.6338,-.3485;2.4933,12.7547,.0859;1.2583,13.443,-.279;1.2811,14.9201,-.3685;2.4902,15.6246,.0715;4.9118,12.7509,.3316;3.6902,13.4651,.2392;3.6828,14.9024,.2457;4.9134,15.6025,.3405;7.372,12.7381,.3796;6.1479,13.4561,.4062;6.1527,14.875,.3669;7.38,15.5492,.2385;9.8445,12.7229,.2652;8.5983,13.4426,.321;8.584,14.8447,.2101;9.8048,15.5691,-.1727;12.2912,12.7394,.282;11.0624,13.4147,.2447;11.0911,14.8268,-.1079;12.334,15.5644,.032;14.7275,12.777,.1895;13.5259,13.467,.2879;13.5208,14.9037,.2346;14.7693,15.635,.3041;17.2486,12.7779,-.0911;15.9606,13.5272,-.0217;15.9929,14.9442,.3138;17.2172,15.6233,.3706;19.6796,12.7849,.2336;18.4742,13.5064,.2023;18.4595,14.9029,.287;19.6883,15.6121,.2289;.0012,17.0996,-.1339;-1.2307,17.7667,.2699;-1.215,19.178,.3096;.022,19.8721,.2196;2.475,17.0268,.2184;1.2683,17.7694,.1409;1.2656,19.1522,.2389;2.5057,19.8662,.2535;4.904,17.0056,.3107;3.7042,17.7305,.3483;3.7191,19.1588,.2997;4.9471,19.878,.197;7.4006,16.9782,-.0935;6.1232,17.7315,-.0154;6.1639,19.1769,.1609;7.3841,19.8543,.0955;9.8498,17.0283,.0011;8.644,17.7322,.07;8.6304,19.131,.0957;9.8609,19.8335,.1235;12.3057,16.984,-.2958;11.0611,17.7167,-.0581;11.0813,19.1193,.0675;12.311,19.848,.0956;14.791,17.0319,.2288;13.5865,17.7421,-.1839;13.5438,19.1807,.035;14.7566,19.8762,.0391;17.2254,17.0411,.4315;15.9992,17.7468,.3276;16.0051,19.1625,.1353;17.2176,19.8397,.0845;19.6866,17.0484,.3268;18.4547,17.7553,.4177;18.4475,19.1659,.2927;19.6745,19.8865,.2375;-.1233,16.5224,-1.4855;6.6786,17.3107,-1.312;13.0521,17.3479,-1.4916;1.3892,14.1211,-1.5735;10.4181,15.0934,-1.3991;16.5879,13.2262,-1.309;1.1605,9.7836,-1.3558;6.8959,8.8877,-1.5727;13.5187,9.9021,-1.471;4.1133,8.7575,-1.5414;10.4319,8.7279,-1.4868;17.8884,6.7639,-1.3004;-1.7698,2.6117,-1.5558;5.4917,2.6357,-1.5052;13.9572,2.6396,-1.3406;1.2973,1.482,-1.4233;8.7718,1.5187,-1.4016;16.5966,.261,-1.5906;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="138">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.516070748009e-2" y3="-1.638780674841e-2" z3="3.288214477451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187016283051e0" y3="6.931595838079e-1" z3="-7.787423491052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152017247779e0" y3="2.137956233129e0" z3="-3.343492980754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.395709995773e-2" y3="2.888707886819e0" z3="5.968747802390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518525400490e0" y3="-5.305171252705e-3" z3="7.299000551827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273388337534e0" y3="6.818989693290e-1" z3="-2.194126875432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280376011643e0" y3="2.191916008835e0" z3="-1.362118259933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517429442346e0" y3="2.867218145193e0" z3="1.863498148239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953753769683e0" y3="1.815202255821e-2" z3="3.515826016103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712294155998e0" y3="7.206236028478e-1" z3="3.047923991477e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689063769202e0" y3="2.143492667167e0" z3="2.574046935396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906821472783e0" y3="2.892468609011e0" z3="-1.891625884745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379614940961e0" y3="-1.215421572287e-2" z3="-4.862020467494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182471452021e0" y3="6.922029585123e-1" z3="-1.268095730506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209009386693e0" y3="2.145081793963e0" z3="-3.556445962592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403477042767e0" y3="2.877900432321e0" z3="2.601466988993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882236727621e0" y3="-1.668373520565e-2" z3="1.101160785311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651513917935e0" y3="6.864411387355e-1" z3="-2.262176615152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663309863267e0" y3="2.192938403724e0" z3="-9.773836066209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866427171986e0" y3="2.854614965631e0" z3="3.677281324726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230203512977e1" y3="-1.151562168568e-2" z3="2.021556972377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106728962513e1" y3="7.018248667473e-1" z3="2.170494081335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106659703049e1" y3="2.139328260952e0" z3="3.568647066849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227729024585e1" y3="2.862784185411e0" z3="4.028741962451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471890830676e1" y3="1.455434221761e-2" z3="-4.649742927840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351601284655e1" y3="6.930360999116e-1" z3="9.387699908435e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347364795778e1" y3="2.152480018629e0" z3="-5.098324267989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474608382237e1" y3="2.902583357020e0" z3="-1.110516454475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724695217194e1" y3="-2.749301786338e-2" z3="-3.228334352094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594076388153e1" y3="7.392549902662e-1" z3="-3.894845807764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555360382e1" y3="2.167192938799e0" z3="-1.276036624765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719628715097e1" y3="2.834831954927e0" z3="-5.972539115729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969749268077e1" y3="2.297912706821e-2" z3="2.610096240014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847061168434e1" y3="7.384736844870e-1" z3="-1.195734132927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842934084578e1" y3="2.114433535988e0" z3="-1.405774072926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966128554825e1" y3="2.876274193565e0" z3="-2.864452899389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.454964440300e-2" y3="4.243766309989e0" z3="3.212301002674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235775478183e0" y3="4.955477575522e0" z3="3.417222322744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232221237919e0" y3="6.382107473089e0" z3="4.982869857082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.154925701997e-3" y3="7.091373724770e0" z3="5.290605790487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497838178244e0" y3="4.272961963641e0" z3="3.826292879583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256059880474e0" y3="4.976103083964e0" z3="4.522483039256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242917659631e0" y3="6.374596551529e0" z3="5.062210318213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475204809717e0" y3="7.110066270268e0" z3="3.850200461549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937039470363e0" y3="4.288318280460e0" z3="2.149843883457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720352689583e0" y3="4.980974426204e0" z3="3.872641664154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729449885153e0" y3="6.403140284815e0" z3="3.269874842062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925737109770e0" y3="7.071121440382e0" z3="7.921786132232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389125107530e0" y3="4.240444903963e0" z3="2.537102891709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151824930731e0" y3="4.964381832419e0" z3="2.491230935977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164045635408e0" y3="6.384104398514e0" z3="1.686233721412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388900638976e0" y3="7.049799437281e0" z3="6.788263131411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845719046255e0" y3="4.255723043336e0" z3="5.426329316313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615670704195e0" y3="4.955934194147e0" z3="4.283919040896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608980741607e0" y3="6.360248334885e0" z3="2.955516844677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849088124250e0" y3="7.049526391139e0" z3="2.566321035314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229819238577e1" y3="4.256307992104e0" z3="5.509241196136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107296900227e1" y3="4.970827108564e0" z3="6.290660437926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105437987079e1" y3="6.390918141009e0" z3="4.878714593291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230270257315e1" y3="7.116116824939e0" z3="4.021733409179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475716946379e1" y3="4.303772386410e0" z3="2.810876764390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354640951357e1" y3="4.983669848591e0" z3="4.854573811757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354064089520e1" y3="6.396981591371e0" z3="4.891950217517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476979698028e1" y3="7.095692714548e0" z3="3.478215062822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722045594698e1" y3="4.266894934768e0" z3="6.731672545451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598616233090e1" y3="4.986961600107e0" z3="2.037482147285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597632872541e1" y3="6.386181959329e0" z3="2.334729356619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718623533147e1" y3="7.124011153662e0" z3="-7.943074003868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967848244622e1" y3="4.271490020947e0" z3="1.308181140323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843605794253e1" y3="4.936538970692e0" z3="1.417187291925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848321261984e1" y3="6.381168330115e0" z3="-2.257523375335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968610106293e1" y3="7.104889149811e0" z3="3.493225236746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.909316728098e-2" y3="8.489695171789e0" z3="3.778102053058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228216009222e0" y3="9.219184873022e0" z3="3.568739992901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231077579096e0" y3="1.065224409910e1" z3="2.451520881494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.347680972988e-2" y3="1.137554624728e1" z3="6.516542471417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.452162626097e0" y3="8.475367114178e0" z3="1.963759467420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200458471687e0" y3="9.168033862990e0" z3="3.779197959178e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219555420839e0" y3="1.064426171373e1" z3="-1.907448150745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489548477300e0" y3="1.135939845014e1" z3="2.244991402562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899805814280e0" y3="8.464675073678e0" z3="-3.556971653523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632764517711e0" y3="9.212048394480e0" z3="-2.357379268619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687382674057e0" y3="1.065722684918e1" z3="1.124812403700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913699735103e0" y3="1.133834671750e1" z3="1.644242860757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415533256432e0" y3="8.476765560199e0" z3="-2.458295201721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156419074757e0" y3="9.242551298532e0" z3="-3.812913778878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151684025201e0" y3="1.064861005702e1" z3="4.068408062686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360847118034e0" y3="1.131597523247e1" z3="2.216065442400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837062048517e0" y3="8.453491464312e0" z3="-1.628344181739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621345667074e0" y3="9.221395120856e0" z3="4.471606556287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610320872454e0" y3="1.059123138809e1" z3="1.569006772126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855205799750e0" y3="1.131080340053e1" z3="1.834535215128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231967844438e1" y3="8.450698706262e0" z3="4.271829443641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110918916701e1" y3="9.196753259519e0" z3="-2.891245150737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107905184864e1" y3="1.064365739709e1" z3="-1.126007887278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193988191e1" y3="1.134577153256e1" z3="7.082947339604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479312450942e1" y3="8.490929611926e0" z3="8.173668208308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355488022120e1" y3="9.125194061113e0" z3="-2.552080214591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353319426594e1" y3="1.069184536591e1" z3="-2.712985608566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477088663732e1" y3="1.137917924186e1" z3="7.592562248423e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721352051365e1" y3="8.556300603812e0" z3="1.617157834525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598466806723e1" y3="9.234520575152e0" z3="6.750409351639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598423183994e1" y3="1.066350200684e1" z3="1.571246896143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722132078008e1" y3="1.133688972044e1" z3="1.102654412816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966036749014e1" y3="8.510557664871e0" z3="3.600477013890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842514935051e1" y3="9.228066041191e0" z3="2.775453756466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842563667967e1" y3="1.065247393869e1" z3="2.715281286090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966962909938e1" y3="1.136109826028e1" z3="2.688986431528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.500544600950e-3" y3="1.275457200901e1" z3="-1.554668870018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208419026766e0" y3="1.349614468314e1" z3="1.161696969842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229205631903e0" y3="1.490200791280e1" z3="2.459336523811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.801138414271e-2" y3="1.563377431884e1" z3="-3.485074033442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493332996461e0" y3="1.275466121799e1" z3="8.593373765438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258317343470e0" y3="1.344301705328e1" z3="-2.789783049308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.281099783480e0" y3="1.492014944939e1" z3="-3.684600084917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490208171021e0" y3="1.562461489418e1" z3="7.145244734811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911754297441e0" y3="1.275086934633e1" z3="3.316463381718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690178258655e0" y3="1.346514803414e1" z3="2.392450041583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682766879087e0" y3="1.490236385011e1" z3="2.457483571544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913382912090e0" y3="1.560249213561e1" z3="3.404581578580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371979008633e0" y3="1.273807418099e1" z3="3.795688478962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147851042129e0" y3="1.345611695820e1" z3="4.062321701671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152695795294e0" y3="1.487502219474e1" z3="3.668933793212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379959465391e0" y3="1.554921456852e1" z3="2.385272588788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844467948135e0" y3="1.272288428672e1" z3="2.652351193427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598310498384e0" y3="1.344264533534e1" z3="3.210230152101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583950052124e0" y3="1.484468895320e1" z3="2.101296815686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804819658968e0" y3="1.556908340170e1" z3="-1.726992255552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229119320512e1" y3="1.273943161063e1" z3="2.819563573426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106239441737e1" y3="1.341474990976e1" z3="2.447493255438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109111552063e1" y3="1.482683497538e1" z3="-1.078762709846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233396963862e1" y3="1.556437098967e1" z3="3.195801087922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472746662911e1" y3="1.277703661210e1" z3="1.895106302178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352586049183e1" y3="1.346704532427e1" z3="2.878762620906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352083065970e1" y3="1.490367256121e1" z3="2.346466663790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476927673745e1" y3="1.563496473656e1" z3="3.041485991087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724861100830e1" y3="1.277791228639e1" z3="-9.108393862802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596064028552e1" y3="1.352720622074e1" z3="-2.166484883299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599289060849e1" y3="1.494417706200e1" z3="3.137607193946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721720802897e1" y3="1.562326994365e1" z3="3.705611370595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967964423202e1" y3="1.278493072019e1" z3="2.335595364559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847418379714e1" y3="1.350636971409e1" z3="2.023443013515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845948718149e1" y3="1.490285629469e1" z3="2.869872947559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968830168305e1" y3="1.561208417393e1" z3="2.289196326007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.166586290998e-3" y3="1.709957012572e1" z3="-1.338582831007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230740791115e0" y3="1.776668838821e1" z3="2.698792167889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215019272440e0" y3="1.917802139168e1" z3="3.095765994923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.202290878798e-2" y3="1.987209151778e1" z3="2.196225483513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474977148626e0" y3="1.702680809760e1" z3="2.184182911103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268254907290e0" y3="1.776942697866e1" z3="1.408630781723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265630876210e0" y3="1.915220668204e1" z3="2.389324192104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505744392685e0" y3="1.986618908400e1" z3="2.534582268483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903969727475e0" y3="1.700559721959e1" z3="3.107347168385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704242238468e0" y3="1.773046327988e1" z3="3.482848713712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719125649094e0" y3="1.915884128958e1" z3="2.996621283244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947092775137e0" y3="1.987795334535e1" z3="1.970242570716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400550336977e0" y3="1.697821791015e1" z3="-9.351308031086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.123234506768e0" y3="1.773153845906e1" z3="-1.544958013260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163942846390e0" y3="1.917689115701e1" z3="1.608767126096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384114416394e0" y3="1.985428035672e1" z3="9.552814867053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849804172219e0" y3="1.702834409316e1" z3="1.131891593383e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643990258301e0" y3="1.773223146070e1" z3="7.002945658958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630388672636e0" y3="1.913095017578e1" z3="9.570237283946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860897581453e0" y3="1.983348770638e1" z3="1.235439929686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230571710231e1" y3="1.698401233803e1" z3="-2.957738938913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106105448526e1" y3="1.771668915225e1" z3="-5.809473877950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108125070523e1" y3="1.911925245306e1" z3="6.751762373707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231104371892e1" y3="1.984796453390e1" z3="9.562305196685e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479096416134e1" y3="1.703187219180e1" z3="2.287588174872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358653475471e1" y3="1.774211400104e1" z3="-1.838668349006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383234384e1" y3="1.918072386621e1" z3="3.495629818792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475664318762e1" y3="1.987618697499e1" z3="3.907186955523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722540587155e1" y3="1.704113598624e1" z3="4.315285043223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599922975965e1" y3="1.774677236768e1" z3="3.275526675913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600514865073e1" y3="1.916249089079e1" z3="1.352618672634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721756755944e1" y3="1.983971252589e1" z3="8.448143070344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661160735e1" y3="1.704838540340e1" z3="3.267952091292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845468681520e1" y3="1.775532752713e1" z3="4.176897614136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844745621108e1" y3="1.916593594781e1" z3="2.927389490926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967454600850e1" y3="1.988647212211e1" z3="2.375382800107e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.233030148067e-1" y3="1.652236170908e1" z3="-1.485482380050e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678611935196e0" y3="1.731069204797e1" z3="-1.311959221093e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305208525185e1" y3="1.734789177221e1" z3="-1.491615416849e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389234805651e0" y3="1.412109848978e1" z3="-1.573530780929e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041810200460e1" y3="1.509342777302e1" z3="-1.399075467768e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658794570910e1" y3="1.322618592171e1" z3="-1.309036046193e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.160509949826e0" y3="9.783566302115e0" z3="-1.355807056200e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.895949305054e0" y3="8.887739768320e0" z3="-1.572729473721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351868626970e1" y3="9.902052559261e0" z3="-1.471019939372e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.113301496614e0" y3="8.757488340374e0" z3="-1.541405695240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043189353527e1" y3="8.727852968415e0" z3="-1.486764656425e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788837827903e1" y3="6.763856036830e0" z3="-1.300437008192e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769805186563e0" y3="2.611684826217e0" z3="-1.555848692221e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.491657924208e0" y3="2.635708073461e0" z3="-1.505155053976e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395724189501e1" y3="2.639622535565e0" z3="-1.340644812989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.297292427881e0" y3="1.481992447642e0" z3="-1.423276896439e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771761894092e0" y3="1.518743516417e0" z3="-1.401615575664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659656128063e1" y3="2.609709500642e-1" z3="-1.590572733380e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0152,-.0164,.0329;-1.187,.6932,-.0779;-1.152,2.138,-.3343;.034,2.8887,.0597;2.5185,-.0053,.073;1.2734,.6819,-.2194;1.2804,2.1919,-.1362;2.5174,2.8672,.1863;4.9538,.0182,.0352;3.7123,.7206,.003;3.6891,2.1435,.0257;4.9068,2.8925,-.1892;7.3796,-.0122,-.0486;6.1825,.6922,-.1268;6.209,2.1451,-.3556;7.4035,2.8779,.026;9.8822,-.0167,.1101;8.6515,.6864,-.2262;8.6633,2.1929,-.0977;9.8664,2.8546,.3677;12.302,-.0115,.2022;11.0673,.7018,.217;11.0666,2.1393,.3569;12.2773,2.8628,.4029;14.7189,.0146,-.0465;13.516,.693,.0939;13.4736,2.1525,-.051;14.7461,2.9026,-.1111;17.247,-.0275,-.3228;15.9408,.7393,-.3895;15.9956,2.1672,-.1276;17.1963,2.8348,-.0597;19.6975,.023,.0261;18.4706,.7385,-.1196;18.4293,2.1144,-.1406;19.6613,2.8763,-.2864;.0145,4.2438,.3212;-1.2358,4.9555,.3417;-1.2322,6.3821,.4983;-.0022,7.0914,.5291;2.4978,4.273,.3826;1.2561,4.9761,.4522;1.2429,6.3746,.5062;2.4752,7.1101,.385;4.937,4.2883,.215;3.7204,4.981,.3873;3.7294,6.4031,.327;4.9257,7.0711,.0792;7.3891,4.2404,.2537;6.1518,4.9644,.2491;6.164,6.3841,.1686;7.3889,7.0498,.0679;9.8457,4.2557,.5426;8.6157,4.9559,.4284;8.609,6.3602,.2956;9.8491,7.0495,.2566;12.2982,4.2563,.5509;11.073,4.9708,.6291;11.0544,6.3909,.4879;12.3027,7.1161,.4022;14.7572,4.3038,.2811;13.5464,4.9837,.4855;13.5406,6.397,.4892;14.7698,7.0957,.3478;17.2205,4.2669,.0673;15.9862,4.987,.2037;15.9763,6.3862,.2335;17.1862,7.124,-.0794;19.6785,4.2715,.1308;18.4361,4.9365,.1417;18.4832,6.3812,-.0226;19.6861,7.1049,.3493;-.0291,8.4897,.3778;-1.2282,9.2192,.3569;-1.2311,10.6522,.2452;-.0235,11.3755,.0652;2.4522,8.4754,.1964;1.2005,9.168,.0038;1.2196,10.6443,-.1907;2.4895,11.3594,.0224;4.8998,8.4647,-.3557;3.6328,9.212,-.2357;3.6874,10.6572,.0112;4.9137,11.3383,.1644;7.4155,8.4768,-.2458;6.1564,9.2426,-.3813;6.1517,10.6486,.0407;7.3608,11.316,.2216;9.8371,8.4535,-.1628;8.6213,9.2214,.0447;8.6103,10.5912,.1569;9.8552,11.3108,.1835;12.3197,8.4507,.0427;11.1092,9.1968,-.2891;11.0791,10.6437,-.0113;12.2819,11.3458,.0708;14.7931,8.4909,.0817;13.5549,9.1252,-.2552;13.5332,10.6918,-.2713;14.7709,11.3792,.0076;17.2135,8.5563,.1617;15.9847,9.2345,.0675;15.9842,10.6635,.0157;17.2213,11.3369,.1103;19.6604,8.5106,.36;18.4251,9.2281,.2775;18.4256,10.6525,.2715;19.6696,11.3611,.2689;-.0085,12.7546,-.0155;-1.2084,13.4961,.1162;-1.2292,14.902,.0246;-.018,15.6338,-.3485;2.4933,12.7547,.0859;1.2583,13.443,-.279;1.2811,14.9201,-.3685;2.4902,15.6246,.0715;4.9118,12.7509,.3316;3.6902,13.4651,.2392;3.6828,14.9024,.2457;4.9134,15.6025,.3405;7.372,12.7381,.3796;6.1479,13.4561,.4062;6.1527,14.875,.3669;7.38,15.5492,.2385;9.8445,12.7229,.2652;8.5983,13.4426,.321;8.584,14.8447,.2101;9.8048,15.5691,-.1727;12.2912,12.7394,.282;11.0624,13.4147,.2447;11.0911,14.8268,-.1079;12.334,15.5644,.032;14.7275,12.777,.1895;13.5259,13.467,.2879;13.5208,14.9037,.2346;14.7693,15.635,.3041;17.2486,12.7779,-.0911;15.9606,13.5272,-.0217;15.9929,14.9442,.3138;17.2172,15.6233,.3706;19.6796,12.7849,.2336;18.4742,13.5064,.2023;18.4595,14.9029,.287;19.6883,15.6121,.2289;.0012,17.0996,-.1339;-1.2307,17.7667,.2699;-1.215,19.178,.3096;.022,19.8721,.2196;2.475,17.0268,.2184;1.2683,17.7694,.1409;1.2656,19.1522,.2389;2.5057,19.8662,.2535;4.904,17.0056,.3107;3.7042,17.7305,.3483;3.7191,19.1588,.2997;4.9471,19.878,.197;7.4006,16.9782,-.0935;6.1232,17.7315,-.0154;6.1639,19.1769,.1609;7.3841,19.8543,.0955;9.8498,17.0283,.0011;8.644,17.7322,.07;8.6304,19.131,.0957;9.8609,19.8335,.1235;12.3057,16.984,-.2958;11.0611,17.7167,-.0581;11.0813,19.1193,.0675;12.311,19.848,.0956;14.791,17.0319,.2288;13.5865,17.7421,-.1839;13.5438,19.1807,.035;14.7566,19.8762,.0391;17.2254,17.0411,.4315;15.9992,17.7468,.3276;16.0051,19.1625,.1353;17.2176,19.8397,.0845;19.6866,17.0484,.3268;18.4547,17.7553,.4177;18.4475,19.1659,.2927;19.6745,19.8865,.2375;-.1233,16.5224,-1.4855;6.6786,17.3107,-1.312;13.0521,17.3479,-1.4916;1.3892,14.1211,-1.5735;10.4181,15.0934,-1.3991;16.5879,13.2262,-1.309;1.1605,9.7836,-1.3558;6.8959,8.8877,-1.5727;13.5187,9.9021,-1.471;4.1133,8.7575,-1.5414;10.4319,8.7279,-1.4868;17.8884,6.7639,-1.3004;-1.7698,2.6117,-1.5558;5.4917,2.6357,-1.5052;13.9572,2.6396,-1.3406;1.2973,1.482,-1.4233;8.7718,1.5187,-1.4016;16.5966,.261,-1.5906;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5893484</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7265713</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270581</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6044439</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5803307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0351646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5868578</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6668006</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300327</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5862634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130343</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302957</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5858224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5893898</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5857001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5861646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289386</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5856221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5856616</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290306</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5856423</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5856837</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290918</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.585452</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.728348966361e-2 7.053288272017e-4 -4.634211425300e-4 8.724366523588e-3 -3.182552016011e-2 -3.824713568921e-3 -7.437142815327e-3 -1.425618359077e-2 -1.766025021222e-2 1.961579448414e-2 3.579842568651e-2 2.026318982960e-2 -4.530504363306e-4 -4.071725849145e-3 1.256446497424e-2 -9.915451995149e-3 -3.376314237851e-3 7.818513205844e-4 -9.692315282605e-3 -8.262904649990e-3 -2.806362460218e-2 3.384338080187e-3 1.037090573026e-2 -2.671214759585e-2 1.610750087917e-2 3.040175780498e-3 3.275642133909e-3 -6.898815293858e-3 3.397160346657e-2 5.632030976047e-3 1.949826729716e-2 -1.758345391862e-2 -2.337281813170e-2 -3.904162182437e-2 7.184844411799e-3 -5.837391675853e-3 -1.885188404447e-2 1.354357262798e-2 2.557638116700e-3 2.207733737846e-2 -4.822571517234e-2 2.443904836649e-2 2.117969734041e-3 -8.821626669307e-3 1.546445370875e-2 6.319197779973e-3 3.430732227666e-3 1.681837922145e-2 -8.664205042236e-3 1.843009266494e-2 
-2.327926433989e-2 -2.915602254578e-2 -1.535629222182e-2 2.476141154622e-2 -3.655133482769e-2 -5.291949172106e-2 5.038301463296e-2 6.100973072807e-3 1.243034885877e-2 7.153039347822e-3 9.592326891389e-3 5.156842399015e-2 1.721783867898e-2 3.996510915631e-3 3.779367592470e-3 5.265801653420e-3 1.713153085784e-2 3.095763727424e-2 2.904957538511e-3 -2.412053425755e-2 -5.520483752449e-2 -1.798842508441e-2 2.183929245490e-2 1.595452907815e-2 2.037135006383e-2 -1.727159795972e-2 2.171293584303e-3 3.659711246487e-2 -2.621517136215e-2 -4.029877574438e-2 1.293210271798e-2 1.615695141943e-2 -6.360971332401e-3 -3.531547030014e-2 -2.252497604455e-2 2.236416450409e-2 -3.877943982091e-2 6.560725837692e-2 -1.177967931440e-2 -5.119629681942e-2 5.090580198923e-2 5.061268919920e-3 1.879163736916e-2 -4.157380706032e-2 -3.983728570698e-2 -9.290339984793e-3 -1.202121069884e-2 -1.702073622506e-2 -1.654068179170e-2 5.456189347760e-3 -3.155400921146e-2 -4.043088982968e-3 -4.959757386180e-2 4.207870530004e-2 4.212199107073e-3 
5.629359338078e-3 -1.577690898348e-3 3.654776974731e-3 1.517459503263e-2 -4.181647031600e-3 -3.331631420529e-3 5.047543288522e-2 1.571249440045e-3 -1.178967480990e-2 4.635158698929e-2 -1.953414642231e-2 -9.577468676331e-3 7.262148657833e-4 6.782264295586e-3 1.011572205117e-2 -2.604985826524e-2 2.514665438456e-2 -1.811452070298e-2 -3.689258447296e-2 8.693646003869e-3 1.113277390853e-2 -3.460950932275e-2 8.157636440146e-3 4.504363829071e-2 -1.520725024867e-2 2.652298756987e-2 7.913447072170e-3 -1.723605911616e-2 -3.056819899263e-2 -1.718987984495e-2 2.528298070515e-2 -1.641237431778e-2 1.225179668208e-2 -5.974133041876e-3 -4.901820178543e-2 3.203905469101e-2 3.565089210629e-2 2.829835913965e-2 -3.064939048931e-2 -2.999059177417e-2 -5.523958692083e-4 -5.709697369929e-3 3.222503037762e-2 -4.906780289765e-2 -1.649762706562e-2 -1.197265483505e-2 1.573181351406e-2 1.145832801278e-2 5.346922831561e-2 4.080679847503e-2 1.754476469232e-2 1.768956410638e-2 4.053157606106e-3 -1.664577689956e-2 -4.140104730126e-2 
-1.625845336115e-2 4.697713200287e-3 -9.065617373115e-3 3.961678205170e-2 5.502125485984e-3 7.962237624078e-3 6.328079832506e-2 -1.323532544671e-2 -4.256096669092e-2 3.019909209733e-3 -9.582458590767e-3 2.783114773203e-3 9.859686669945e-3 -2.968095984699e-2 3.994529220251e-2 -2.367644991202e-2 1.924347404407e-2 -1.053850698560e-2 2.172801224976e-2 4.719464605248e-3 -4.565588020656e-4 2.200913197538e-2 -3.213796459684e-2 -1.479123877613e-2 -1.360152252660e-5 -4.608245319534e-2 3.384116038410e-2 2.671020965133e-2 -7.500231449557e-3 -1.413872310804e-2 -5.268274706886e-3 2.866590643836e-2 -5.307165577478e-3 6.294643100417e-3 2.581620165826e-2 2.532300000513e-2 -3.254641055981e-2 3.735702591771e-3 -2.189702356436e-2 2.458691632024e-2 1.180845167575e-2 -7.600867137297e-3 1.533706912674e-2 1.395621052881e-2 -4.264313842745e-2 4.650660174174e-4 -4.867803141431e-4 2.593325118639e-2 7.481277386404e-3 2.447523908079e-2 6.171230227351e-3 -2.556986166809e-2 -1.425920069997e-2 -2.271502375484e-2 1.603020799799e-3 
-3.547728444352e-2 3.055795141430e-2 -2.504331742560e-2 1.320857189690e-2 -1.497396143927e-2 -5.549292665944e-6 5.663544935211e-3 2.336701857593e-3 1.551422254385e-2 6.689304219093e-3 3.130901753542e-2 1.344712822406e-3 5.056655724592e-3 1.507046298500e-2 -8.901247434166e-3 1.829101136041e-2 -3.746734554028e-2 4.103715478810e-2 -2.180763365577e-2 4.145123296046e-2 -5.549190794996e-2 -1.731619771456e-2 5.486583799090e-3 -1.967655498626e-2 -3.370108359263e-3 -6.176464093265e-2 3.072866786145e-2 4.437429404191e-3 2.826597384083e-2 -4.658258548464e-3 2.215765005366e-2 -5.347197722474e-2 -3.499683110505e-2 -2.355572495464e-2 2.032548402728e-2 5.994649224321e-3 -1.026478238540e-2 -1.996505324398e-2 -1.272188272720e-2 1.825292225709e-2 2.191461131523e-2 -3.257431736972e-2 -1.522136854802e-2 -9.429290642868e-3 3.609961780037e-3 -5.199851585848e-3 4.416836191916e-4 -3.729792985861e-2 -3.114743605427e-2 -5.632665110550e-3 1.195057947026e-5 1.329569494658e-2 3.348103439783e-3 -2.164876947055e-2 8.671502467866e-4 
4.308150206126e-2 1.473753260954e-2 -4.115597445023e-2 -2.096646146780e-2 1.798758284904e-2 -1.054276565379e-2 5.586287312825e-2 1.900736390960e-2 -1.378688228696e-2 -6.536175396383e-3 1.262881577008e-3 1.967533539094e-2 3.057765847982e-2 -2.685821918275e-2 5.922116351325e-3 -3.402169530817e-2 1.314163644268e-2 -8.485942862947e-4 4.233246723536e-2 5.933530631423e-2 3.982277656520e-2 -5.546538866851e-2 1.580562902933e-2 2.360212562919e-3 2.643199859779e-2 -2.182476255823e-2 -3.346947363699e-2 -2.872936952884e-3 -9.637760710500e-3 -2.630213584203e-2 -4.164996830199e-2 -9.869401803286e-3 3.102329813543e-2 -3.175504131229e-2 -8.388348043327e-3 2.369407442709e-2 2.090335061387e-2 3.718611654742e-3 8.076497613778e-3 3.833255892362e-2 -1.050464623417e-2 1.712693359076e-3 2.391267032230e-2 2.844057067521e-3 6.494394428363e-3 -1.060740376768e-2 1.389830275694e-2 2.314596091005e-2 4.507450122581e-3 3.855780713389e-2 -3.744955043717e-3 -3.381246744056e-2 9.427698232859e-3 1.052616784574e-2 1.395192214618e-2 
2.866566760171e-2 -2.355592280670e-2 -3.562524574957e-3 -8.787557615520e-3 -7.031832888657e-3 1.228683631538e-2 4.954210983323e-2 2.669138398962e-2 3.340724304883e-2 5.215034723921e-3 1.662982861681e-2 -4.185153478952e-2 -2.628908062860e-2 -1.179125120112e-2 2.217364396080e-2 6.413230039578e-2 6.114093972632e-3 -5.596110810165e-2 -3.430993645421e-2 6.997334123219e-2 -5.183453476125e-3 1.213746540106e-2 -2.192580627572e-2 1.215462929803e-3 1.530760492457e-2 -1.698382962708e-2 8.354729007476e-3 1.813923580906e-2 -5.839775874761e-3 -9.935193845728e-4 1.839318390513e-2 -2.571425477798e-3 4.177508741288e-2 1.389974771276e-2 1.338840309960e-2 -1.501692232507e-2 2.483208376566e-2 -4.847758119391e-2 -1.102134438687e-2 -1.401058554054e-2 -2.147937216699e-2 -1.132928997574e-2 1.303223578668e-2 2.232258249964e-2 -4.111447320364e-3 8.352457923050e-3 3.337579218530e-2 4.856080490935e-2 -2.856524709299e-2 -1.237808392562e-2 3.441954470829e-2 6.137670001320e-3 -2.663247477438e-2 -4.945117496395e-2 2.259056393333e-2 
2.541235330115e-2 3.916262285186e-3 2.701122131346e-3 1.244529142552e-2 3.825658386966e-2 -1.249112666499e-2 -2.818598419673e-3 2.643747461500e-2 3.707569252867e-2 8.241767211962e-3 3.537744791938e-2 -3.665173233336e-3 3.472112345412e-2 -2.787749807061e-2 -2.581806803363e-2 1.012778330475e-2 1.457336218530e-2 -5.104037539928e-2 -1.495876936431e-2 -4.352918971150e-2 3.645626509521e-2 -2.130336133042e-2 -1.420124355165e-2 -2.221330311102e-2 -6.277345828273e-3 -1.715625473032e-2 -1.626737060130e-2 5.026860460192e-4 -3.595009269925e-3 2.477703567649e-2 1.857255695635e-2 -2.851431536874e-2 -3.061190783334e-3 -3.047155484214e-2 6.138822351904e-2 2.025164309025e-2 3.256301401348e-2 -5.135055858206e-3 2.268224502000e-2 -6.256555101458e-3 -4.506985213388e-2 4.288594418250e-2 1.644107295995e-2 6.815523745478e-2 -4.403731461179e-2 2.884726748796e-2 -3.492774016636e-3 -1.620214910765e-3 1.701291487190e-2 2.986814723973e-2 -6.637628855966e-3 1.728418581362e-2 -1.633801986957e-2 6.716695773168e-3 3.013560322611e-2 
4.278074098944e-2 1.180725066231e-2 9.369496927537e-3 -7.011483551208e-3 -8.905784244855e-3 -1.031061354230e-2 4.104120600138e-2 1.510970095513e-2 1.026865740792e-2 -2.824033698615e-2 -6.729069972010e-3 -7.421065275245e-3 8.126678270443e-3 1.790980891409e-2 1.871465057544e-2 -3.023756509635e-2 -8.494868196863e-3 3.644347619449e-3 -2.489717459753e-2 -1.433063691181e-2 3.834943249954e-3 -2.622550042560e-2 -1.978491996728e-2 -4.906042512273e-3 3.456819702787e-2 1.801820501259e-2 -1.965477401689e-3 3.087160331300e-2 -2.439800233029e-2 5.632961834281e-3 -1.426145651126e-2 -3.516625351421e-3 2.518997419616e-2 -3.692048885099e-2 -3.990125940916e-3 -2.523647857543e-2 -8.639191474208e-3 -3.678669701107e-2 -7.099673012987e-3 2.246633465396e-2 2.778282217537e-2 2.863805575501e-3 8.594773582308e-3 -2.127511562830e-2 1.061974466945e-2 -3.029214149366e-3 4.245139641845e-2 8.777463631533e-3 2.746724228344e-3 1.023136152468e-3 -7.605533704695e-3 6.121589108502e-3 9.611074472827e-3 1.839176500504e-3 -2.109058552186e-3 
-4.567038606019e-2 5.268679571256e-4 -2.151276865149e-2 1.822204144782e-2 7.829710778317e-3 -3.281663996484e-2 -2.498922896319e-3 2.259085125425e-2 -1.327989231616e-2 1.628379164145e-2 2.085224985008e-2 4.364470087391e-2 -7.346410523742e-3 3.603003511392e-2 -7.681473252083e-3 1.364363429626e-2 -1.144817051356e-2 7.318453185787e-2 -1.342759132026e-2 -3.676230620159e-2 1.314047936573e-2 -3.697724640069e-2 1.720529038342e-2 -3.718899421028e-2 1.866394393240e-3 -1.947547351055e-2 -2.642625794188e-3 1.804973422534e-2 -2.419501949099e-2 -2.849181104561e-2 -6.893817525120e-3 -2.134676254669e-2 1.283475109202e-2 -1.671092511192e-2 -2.188500119687e-2 -2.347411412088e-2 6.322412121897e-3 2.313821762966e-3 -2.367573059289e-2 -4.871602845778e-3 1.849932537034e-2 -2.722297836951e-2 -5.495642278697e-3 -8.667255521027e-3 -1.808949446974e-2 1.065268718485e-3 8.313725475694e-3 2.864135239404e-2 4.381728870694e-2 -1.432974830790e-2 -1.430049777627e-2 -4.314005661287e-4 2.196779234780e-3 1.735494965980e-2 -3.581962863643e-2 
-2.625693227660e-2 -1.823680072206e-2 -1.529536058141e-2 5.162110072526e-2 2.542011188505e-2 -4.765004008898e-3 -2.240527521828e-2 2.102028132924e-2 1.526842511073e-2 -1.408109464221e-2 -1.014292426330e-2 1.163604326570e-2 -2.095892204945e-3 -2.926986838421e-3 8.429743742623e-4 2.856765333923e-3 1.480629406160e-2 -6.457097734207e-3 3.718945577164e-3 1.365118614369e-2 -3.113499181000e-2 1.770452973515e-2 5.036407186145e-3 -4.326138416510e-2 -2.423215682054e-2 -1.251873862748e-4 -1.701632493649e-2 3.440424161108e-2 -9.111846089722e-3 -1.179340809521e-2 -1.365610914192e-2 -1.192502861699e-2 6.737550614376e-3 -3.022297354023e-3 5.306938276901e-2 3.935199550381e-3 -3.594499498292e-2 -8.524613922420e-3 3.283441340678e-3 -3.925097002213e-2 -1.482173502000e-2 1.928330852610e-2 -1.932713523179e-2 1.249059001977e-3 2.091414274271e-2 -4.418378472356e-2 -3.910520614424e-2 -1.408804853638e-2 4.880459639975e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.123391522439e-2 7.929133948873e-2 8.764813310157e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.318453185787e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.425765307040e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.318453185787e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017084708241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951419720695e-1 5.087873723123e-1 4.630959608076e-1 7.546320996860e-1 4.555211473513e-1 5.028628865426e-1 1.850335066527e-1 4.881901194956e-1 4.912064386630e-2 3.233397272271e-2 5.728774151493e-3 3.094502397739e-2 4.569122860526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021527752399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014468083761e-1 5.044799226911e-1 4.681563810749e-1 7.622197160540e-1 4.570074136649e-1 4.739082027460e-1 1.831895880177e-1 5.087555405111e-1 4.627164146288e-2 2.657625948283e-2 5.568603245863e-3 3.513852141299e-2 4.880915365900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988002472132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882201269874e-1 5.867604663338e-1 3.914305589828e-1 5.779487965574e-1 4.006083575507e-1 5.379415690764e-1 3.056231603393e-1 5.106785123118e-1 4.943551983331e-2 6.430258562795e-2 6.275585946600e-2 5.654900424847e-2 5.574795481649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033942121632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149105524841e-1 4.991761912562e-1 4.679295979013e-1 7.553776376662e-1 4.914559326497e-1 4.962631762230e-1 1.927927476152e-1 4.566284076823e-1 4.818254018873e-2 2.892686024594e-2 1.192606418613e-2 2.553335070494e-2 4.483906282806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013094571039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942526424917e-1 5.096619906370e-1 4.517421799867e-1 7.584760445006e-1 4.582120962664e-1 5.059362298747e-1 1.862068846409e-1 4.877956425842e-1 4.777511442734e-2 3.135076137892e-2 5.873711149027e-3 2.917413008623e-2 4.663714301563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995711193050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979368367304e-1 5.824611201438e-1 3.969461737830e-1 5.947761345372e-1 3.957687712653e-1 4.930049711423e-1 2.926498136394e-1 5.565990227021e-1 5.698530546825e-2 5.736648241596e-2 5.925211860836e-2 6.217621673483e-2 4.978822587870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981803541126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970246703882e-1 5.846802575230e-1 3.991662615630e-1 5.796668596102e-1 3.872062037151e-1 5.016058803767e-1 2.871063456818e-1 5.639837030591e-1 5.278007490477e-2 4.909166607900e-2 6.548312675312e-2 6.426309523219e-2 4.974539623961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018809972261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892094819092e-1 5.112169303924e-1 4.587743039669e-1 7.620397081925e-1 4.619488721678e-1 4.965171062142e-1 1.901258508685e-1 4.849542848199e-1 4.770661171019e-2 3.192644879815e-2 6.843857621767e-3 3.053945799229e-2 4.700705760679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989131043949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790725583354e-1 5.182678723481e-1 4.546408502953e-1 7.509040650760e-1 4.332384001139e-1 4.983625982731e-1 1.809569777967e-1 5.110358831111e-1 4.720837849716e-2 3.101835302361e-2 3.646328082179e-3 3.406540182302e-2 4.671337717378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998194461254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752591951986e-1 5.207809893495e-1 4.430817144634e-1 7.513657094322e-1 4.515723295353e-1 5.043614070943e-1 1.805330753577e-1 5.032007889160e-1 4.665782104887e-2 3.508951197080e-2 3.340822692586e-3 3.434766090512e-2 4.860343528975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008100640139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944016576336e-1 5.105422768372e-1 4.292843331052e-1 7.442194879345e-1 4.731785922342e-1 5.160079633548e-1 1.904338392263e-1 4.842762044572e-1 4.637576286640e-2 3.484336723404e-2 7.019630145376e-3 2.840472493486e-2 4.911280017584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974125244012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930745623944e-1 5.845505986949e-1 4.031955861080e-1 5.663631589962e-1 3.878011553297e-1 5.423694145962e-1 2.976649057294e-1 5.214179618876e-1 4.895225942399e-2 5.768659123213e-2 6.981747943498e-2 5.090057808416e-2 5.033099210019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019562669636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982578603483e-1 5.062019972115e-1 4.622773081317e-1 7.694184210660e-1 4.525275739375e-1 4.987507951139e-1 1.789917577435e-1 4.914856562874e-1 4.829267366486e-2 3.189117912969e-2 4.171864544631e-3 3.044911890394e-2 4.684646355342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019101443302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001397276936e-1 5.054902754113e-1 4.660614565900e-1 7.584882783134e-1 4.613637382801e-1 4.748392732096e-1 1.838656516062e-1 5.070737261276e-1 4.521365058107e-2 2.719096574206e-2 5.170748636380e-3 3.552125642904e-2 4.868269468181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996650110657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911467541928e-1 5.832313752438e-1 3.947349657137e-1 5.986940704397e-1 4.051217149537e-1 5.333964292772e-1 3.021479009930e-1 4.991705068289e-1 5.130073390612e-2 6.257838698816e-2 5.732546748212e-2 5.999274836499e-2 5.780905627300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033665278053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152921201936e-1 4.983177118302e-1 4.665488033429e-1 7.586461322648e-1 4.766296560959e-1 4.966545825309e-1 1.948010532017e-1 4.664848524965e-1 4.800733887631e-2 2.967693063977e-2 1.055150359073e-2 2.591135062483e-2 4.614324236454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013205813023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946589810915e-1 5.101582946231e-1 4.537074454172e-1 7.556799245587e-1 4.677465412406e-1 5.055611962909e-1 1.842904101745e-1 4.802449949381e-1 4.735535743602e-2 3.297324922365e-2 5.715988145157e-3 2.848077860835e-2 4.663265127556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993086411390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973660449020e-1 5.824922822910e-1 3.888902047977e-1 6.020553608614e-1 3.967203510034e-1 4.966001735360e-1 2.911735790953e-1 5.532351684605e-1 5.824395102393e-2 5.859194354245e-2 5.666228212601e-2 6.077306109470e-2 5.028200865601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980239178022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957544812912e-1 5.838141569058e-1 4.090280356798e-1 5.643071219437e-1 3.937129127208e-1 4.966453222930e-1 2.985223820027e-1 5.576619094646e-1 5.124035323326e-2 4.705752917123e-2 6.917407624457e-2 6.475212246872e-2 4.856877460217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013154234095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911218522535e-1 5.108149715748e-1 4.625441727250e-1 7.463175246792e-1 4.672124794156e-1 4.966175602238e-1 1.987286387986e-1 4.781431897674e-1 4.758684240576e-2 3.056666995766e-2 8.558216041542e-3 2.918946071258e-2 4.575265553954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997905652388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784939409040e-1 5.185622225318e-1 4.475570025423e-1 7.602568699014e-1 4.441453438445e-1 5.066457162308e-1 1.745565455783e-1 5.035154276366e-1 4.803892849060e-2 3.241452518701e-2 2.035712469688e-3 3.478901123717e-2 4.689440583380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999949533495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825837708397e-1 5.163169634947e-1 4.451226216956e-1 7.545313662900e-1 4.512370577300e-1 4.989195332350e-1 1.799397939642e-1 5.055445702940e-1 4.557268750717e-2 3.331352726134e-2 3.279586080734e-3 3.483184479067e-2 4.875621031160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994350422235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790628116427e-1 5.191132655114e-1 4.394621527615e-1 7.485672636826e-1 4.484874333230e-1 5.039794277383e-1 1.809547079292e-1 5.074855284511e-1 4.545836450105e-2 3.301909391801e-2 3.209229326649e-3 3.546977349097e-2 5.008136995908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016495836581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950561608070e-1 5.097572833279e-1 4.546826234939e-1 7.553267652545e-1 4.896143433428e-1 5.004385536640e-1 1.877259193574e-1 4.641500025857e-1 4.667100908566e-2 3.181678927375e-2 8.247400150162e-3 2.683564379889e-2 4.617334243924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010565305463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963170929502e-1 5.087023245053e-1 4.505019063807e-1 7.408679665979e-1 4.690835636690e-1 5.027109696698e-1 1.928366724580e-1 4.866875331633e-1 4.689545111931e-2 3.404077375116e-2 6.838469498206e-3 2.785510610622e-2 4.722747559361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023650063986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990231136719e-1 5.053496531622e-1 4.637737430726e-1 7.746896660487e-1 4.541928774023e-1 4.791530276003e-1 1.771896329169e-1 5.082590550859e-1 4.658829214581e-2 2.661061086180e-2 4.588695434809e-3 3.510196420037e-2 4.912973238253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985855875603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922816868617e-1 5.883587842119e-1 3.831511711608e-1 5.655032457572e-1 4.212867507687e-1 5.444008460421e-1 2.982305384267e-1 5.096902799332e-1 4.725499428845e-2 6.437476902272e-2 6.705555570592e-2 5.078271352782e-2 5.348453989563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972673481033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883795071304e-1 5.902059599405e-1 4.005403445995e-1 5.914339029892e-1 3.654218227868e-1 5.431301268027e-1 2.835637050534e-1 5.310012268048e-1 5.227735546358e-2 5.371557858754e-2 5.538299566601e-2 6.526010539932e-2 5.236084980929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981974384651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990032529249e-1 5.807460486348e-1 4.009670210731e-1 5.824983984969e-1 4.011394955694e-1 5.364169806979e-1 2.954667048927e-1 5.081272452878e-1 4.971105419979e-2 5.757219315802e-2 6.542701209693e-2 5.354843355251e-2 5.135054406599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990782324995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938171417305e-1 5.818998642873e-1 3.983203256309e-1 5.904570718366e-1 4.020146232015e-1 5.328973860786e-1 2.998705496793e-1 5.068092823357e-1 5.073243577789e-2 6.384468386397e-2 5.955162199377e-2 5.560016344848e-2 5.496717513052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033452081732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162312154787e-1 4.968978297083e-1 4.643260696541e-1 7.791634003528e-1 4.629209927839e-1 4.766053691529e-1 1.747874806493e-1 5.023103032315e-1 4.700558953751e-2 2.680672517844e-2 6.106791394944e-3 3.194862674597e-2 4.834168786332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000769038647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767438178230e-1 5.173911827896e-1 4.467794859250e-1 7.549573999975e-1 4.464405403056e-1 4.982682240369e-1 1.823225944974e-1 5.088442021217e-1 4.639595071594e-2 3.410352103452e-2 2.443998830414e-3 3.780090754055e-2 4.827721302840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994510212039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791849283992e-1 5.173506922963e-1 4.555448489279e-1 7.487914616138e-1 4.371011692113e-1 4.956780570471e-1 1.838730981903e-1 5.107385522991e-1 4.707139452889e-2 3.248522855890e-2 3.918989823443e-3 3.583384376791e-2 4.693794737529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012494595102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922279785282e-1 5.104945705186e-1 4.400661647902e-1 7.554557181916e-1 4.702175713833e-1 5.166992173853e-1 1.851143220593e-1 4.786045723959e-1 4.966371453626e-2 3.508036995215e-2 5.382036102745e-3 2.764823747798e-2 4.584012178061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010079209751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964349253478e-1 5.084251782758e-1 4.427526783302e-1 7.583240857555e-1 4.622568986582e-1 5.148702833024e-1 1.812040723030e-1 4.831583557948e-1 4.989248111250e-2 3.370662738604e-2 4.867534690800e-3 2.866794057777e-2 4.551814821650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973519710530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888509319107e-1 5.871428650541e-1 3.997259809551e-1 5.768766519605e-1 3.818342494922e-1 5.401856235143e-1 2.954600037828e-1 5.253883459245e-1 5.080289290966e-2 5.706645724992e-2 6.365674627229e-2 5.526316917714e-2 5.126579232690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995814020275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813951182949e-1 5.158377736191e-1 4.603890154041e-1 7.519545330652e-1 4.465650497550e-1 4.941883169013e-1 1.860249153752e-1 4.944011103634e-1 4.822810986679e-2 3.467740432131e-2 4.463878593570e-3 3.244937344173e-2 4.523942127364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997432248169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826831137838e-1 5.153776749655e-1 4.484630464931e-1 7.590283634823e-1 4.541434215644e-1 4.949630423513e-1 1.804457154683e-1 4.993506995270e-1 4.640009274045e-2 3.193487794653e-2 4.182081242985e-3 3.360273695043e-2 4.685738165304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000309405724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790221089338e-1 5.183220161041e-1 4.487746639618e-1 7.598683618549e-1 4.575240770621e-1 4.987020450640e-1 1.760318634117e-1 4.971524052395e-1 4.638605242240e-2 3.427720331354e-2 2.584200776136e-3 3.373602653449e-2 4.792838104540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996305001422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830107048920e-1 5.164846240199e-1 4.550111753271e-1 7.628361798807e-1 4.423620700426e-1 4.972551526480e-1 1.725536569952e-1 5.028064349121e-1 4.763298753444e-2 3.501674826942e-2 1.970494580415e-3 3.280642146400e-2 4.655835085583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000847509440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825468015744e-1 5.150894586163e-1 4.504970988489e-1 7.669506926782e-1 4.477579822916e-1 4.947708379994e-1 1.742423917501e-1 5.040505288589e-1 4.611824356452e-2 3.489311080891e-2 2.689159144728e-3 3.348236874637e-2 4.775883455762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998080354505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868712437652e-1 5.139687025202e-1 4.512156172679e-1 7.662879670531e-1 4.518360867551e-1 5.045158907637e-1 1.668007305064e-1 4.930039249211e-1 4.846098582909e-2 3.542070616190e-2 2.319134597474e-3 3.225621083661e-2 4.512315352693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000578364590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869972029987e-1 5.134652233408e-1 4.468984905517e-1 7.700640452429e-1 4.542733484238e-1 5.065413934267e-1 1.680373825884e-1 4.912134171994e-1 4.855506142682e-2 3.563781128303e-2 1.943670399297e-3 3.172356740929e-2 4.522775029897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992392209855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790608257502e-1 5.172927055866e-1 4.519065683817e-1 7.474483835002e-1 4.451590158762e-1 5.028133971022e-1 1.879168676954e-1 4.956761667054e-1 4.885421553118e-2 3.548893369878e-2 3.529382239117e-3 3.165113213318e-2 4.559461565486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013120186538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912981624302e-1 5.105242346136e-1 4.798895526321e-1 7.455528590510e-1 4.403724215561e-1 4.644967385588e-1 1.966664873702e-1 5.223272009223e-1 4.557386074730e-2 2.473514973691e-2 7.722295385843e-3 3.570624164963e-2 4.825498188404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999764712593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781002796202e-1 5.181097420130e-1 4.455496090933e-1 7.608008699852e-1 4.468281340530e-1 5.026972415458e-1 1.761621618578e-1 5.052379277869e-1 4.726064376603e-2 3.342397147995e-2 2.243866122808e-3 3.585054907433e-2 4.749971619479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992901038793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798608289779e-1 5.186960853577e-1 4.484629333614e-1 7.446261751446e-1 4.466987653206e-1 4.993810635108e-1 1.844715710862e-1 5.064639034466e-1 4.695213910137e-2 3.271732943400e-2 4.295378730319e-3 3.296867016209e-2 4.730619515974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015859663804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989117013458e-1 5.051902268119e-1 4.931709390298e-1 7.405713193567e-1 4.482322289170e-1 4.531058361695e-1 2.012792342846e-1 5.140382598757e-1 4.514784458872e-2 2.485353705606e-2 9.343393072313e-3 3.475608200783e-2 4.725906128850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995341657428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768142880250e-1 5.187973423674e-1 4.491472431213e-1 7.433369500668e-1 4.423267431241e-1 5.050473328754e-1 1.905604098855e-1 5.022896669637e-1 4.848900136719e-2 3.538640573083e-2 4.522811102722e-3 3.278760847028e-2 4.583585432721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991751091707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753879219418e-1 5.217730946813e-1 4.408452530038e-1 7.494089359147e-1 4.424705203574e-1 5.061652198921e-1 1.785165611554e-1 5.120702457252e-1 4.780830800035e-2 3.279046386323e-2 2.577337041079e-3 3.387379652798e-2 4.806343360220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998371079689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749654322029e-1 5.203023037855e-1 4.503131443201e-1 7.495822120859e-1 4.374731503776e-1 5.011977010439e-1 1.804043792302e-1 5.148898019936e-1 4.724750028311e-2 3.232154269076e-2 2.709773960055e-3 3.891717829014e-2 4.804695942485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025771260842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067161803475e-1 4.999113661911e-1 4.814473361403e-1 7.718561004070e-1 4.531146626226e-1 4.625887608530e-1 1.811079323860e-1 5.070304886928e-1 4.567770859362e-2 2.618391084212e-2 7.302404562403e-3 3.522797791512e-2 4.760643128864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996752100379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791367477917e-1 5.181140913088e-1 4.490873565132e-1 7.574588166237e-1 4.476102066251e-1 4.998578150153e-1 1.796646444754e-1 5.026041555131e-1 4.678937328866e-2 3.392386162114e-2 2.808205179972e-3 3.232635143762e-2 4.737047498543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995433803470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820484146660e-1 5.168529044479e-1 4.470480085041e-1 7.579468994144e-1 4.480032697130e-1 5.032264143213e-1 1.773200171303e-1 5.005057119134e-1 4.774783640670e-2 3.356836797646e-2 3.240467711079e-3 3.140500692699e-2 4.652048433872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003356050725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841359257136e-1 5.150090727558e-1 4.549197424923e-1 7.510896178599e-1 4.463694864189e-1 4.996327705810e-1 1.797061065345e-1 5.039779231040e-1 4.817224464384e-2 3.303949541100e-2 3.743624202010e-3 3.700080392849e-2 4.655923707930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022044253562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038763844096e-1 5.030070381951e-1 4.908991495001e-1 7.532137064127e-1 4.538621213534e-1 4.551187304490e-1 1.926266104326e-1 5.087420212428e-1 4.494844475710e-2 2.450992475284e-2 8.804856435210e-3 3.506632302810e-2 4.736894259320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995114790256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818418042011e-1 5.164754774593e-1 4.524364873447e-1 7.549655142659e-1 4.459981882544e-1 5.009571116257e-1 1.792687480324e-1 4.988459735008e-1 4.814017429119e-2 3.465253182969e-2 3.226958171826e-3 3.216138167131e-2 4.614443960752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995535505354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837174655437e-1 5.165978462626e-1 4.515395103438e-1 7.648404940243e-1 4.533249963812e-1 4.960481787560e-1 1.693605443605e-1 4.989010235296e-1 4.667130837492e-2 3.257437093289e-2 2.182692003131e-3 3.237409097332e-2 4.740298386837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993395062599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801663372187e-1 5.180197930868e-1 4.523077142482e-1 7.518472284548e-1 4.497463348449e-1 4.940213652136e-1 1.816028773881e-1 5.019800544457e-1 4.721217949733e-2 3.199090707193e-2 4.284828236157e-3 3.368431360965e-2 4.653112928351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995650458815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802805017605e-1 5.164884296608e-1 4.667025993287e-1 7.462152065918e-1 4.468574525499e-1 4.857445550162e-1 1.913614806675e-1 4.959414041033e-1 4.768758702916e-2 3.358714838964e-2 6.288194966930e-3 3.329529034459e-2 4.520060840587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012531533809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919129396462e-1 5.102816687347e-1 4.800368570758e-1 7.533923528443e-1 4.517031511091e-1 4.624337711955e-1 1.905182028099e-1 5.116731912691e-1 4.499339759599e-2 2.563444125251e-2 7.876389339541e-3 3.409677690727e-2 4.797839402957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995920786991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801195285502e-1 5.176559778162e-1 4.469999657758e-1 7.516738101565e-1 4.533151325865e-1 5.043888565537e-1 1.803366366373e-1 4.965128486571e-1 4.776793431345e-2 3.449167340992e-2 3.455179479067e-3 3.320387615740e-2 4.599936689816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997438108989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818179704995e-1 5.167256167570e-1 4.473587807381e-1 7.682574679436e-1 4.517471334619e-1 5.030823610816e-1 1.704147165536e-1 4.961475799542e-1 4.834479622921e-2 3.356649999334e-2 2.235580110060e-3 3.157688782756e-2 4.616271783897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000929748454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778775868535e-1 5.185683479549e-1 4.563919104873e-1 7.532633388911e-1 4.488930535374e-1 4.906330654762e-1 1.847690726554e-1 5.034824529411e-1 4.586500985842e-2 3.502459159814e-2 4.342649420739e-3 3.407978579799e-2 4.773888298182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003316034168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838706592052e-1 5.150459379953e-1 4.507247613216e-1 7.576495782515e-1 4.542667908757e-1 4.946143609041e-1 1.783361582558e-1 5.018085808290e-1 4.631844344155e-2 3.326639226346e-2 3.565888759044e-3 3.624146684455e-2 4.760701522084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994603543225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769601539396e-1 5.191375659356e-1 4.435530353148e-1 7.497025556989e-1 4.397599027410e-1 5.091125642970e-1 1.818457092699e-1 5.069793885034e-1 4.832750735755e-2 3.447102602559e-2 2.935252700564e-3 3.515995661033e-2 4.665892483120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017609048708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965867024032e-1 5.078759918528e-1 4.390965841959e-1 7.604370124884e-1 4.720115360995e-1 5.134190108242e-1 1.857006826778e-1 4.800728808215e-1 4.828748451535e-2 3.435750263824e-2 5.454032085040e-3 2.706028506504e-2 4.724934304107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986104545493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874584807519e-1 5.878239640075e-1 3.859657172955e-1 5.863589834733e-1 3.897514033593e-1 5.495917603513e-1 2.953580017622e-1 5.197387423416e-1 5.191138135465e-2 6.028235874298e-2 6.033827704433e-2 5.732868825541e-2 5.419678675294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018232764889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933197145242e-1 5.091443624455e-1 4.838478907413e-1 7.466338963813e-1 4.486183691977e-1 4.627426538137e-1 1.966208632085e-1 5.127475165239e-1 4.532979984593e-2 2.471122348065e-2 8.204489422064e-3 3.854937141732e-2 4.776261388697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013077842110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898606572943e-1 5.134185972085e-1 4.695015651906e-1 7.646718856052e-1 4.340236506978e-1 4.765656442963e-1 1.728463219989e-1 5.266503174027e-1 4.692878064255e-2 2.603204356224e-2 4.139401002449e-3 3.886410967172e-2 4.957486753710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977661574927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926325459882e-1 5.872296791132e-1 3.798022323030e-1 5.771338542840e-1 3.954618671128e-1 5.510075233277e-1 2.927093239634e-1 5.218751857821e-1 5.011174363456e-2 6.059476709026e-2 6.486334855534e-2 5.135017520266e-2 5.288932856967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016277660096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948343421984e-1 5.079201344062e-1 4.442758905906e-1 7.567168198064e-1 4.787966929284e-1 5.080181179151e-1 1.910192390588e-1 4.740539402462e-1 4.683129075878e-2 3.397019669717e-2 6.899470999403e-3 2.604486511960e-2 4.689665937093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012209350072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925337519662e-1 5.088624346920e-1 4.614499498701e-1 7.601776087938e-1 4.567789494632e-1 4.979418236054e-1 1.869847618086e-1 4.859986756122e-1 4.848781870215e-2 3.108411026463e-2 7.261950923935e-3 2.889920521969e-2 4.574830915034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994975397755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773212576749e-1 5.194343581641e-1 4.399208013494e-1 7.522808133312e-1 4.524922901991e-1 5.042098825301e-1 1.777028870208e-1 5.064220528477e-1 4.602379888196e-2 3.332835145642e-2 2.748643859831e-3 3.405138824808e-2 4.903887219146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995692250717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784730852259e-1 5.181566832884e-1 4.398486921832e-1 7.551277706519e-1 4.574326233394e-1 5.039707838416e-1 1.784658336910e-1 5.006257416094e-1 4.576657924926e-2 3.345419315706e-2 3.491547315756e-3 3.261201752604e-2 4.826669963768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015455573762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986994665587e-1 5.080201928032e-1 4.620333712496e-1 7.523781978568e-1 4.567874500977e-1 5.092055229372e-1 1.834473301876e-1 4.819505237298e-1 4.986210716829e-2 3.517263181891e-2 5.226406495952e-3 2.756450346692e-2 4.510786939138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037496946668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114468317546e-1 5.039459481838e-1 4.739542031084e-1 7.599174595155e-1 4.949141638295e-1 4.939762074617e-1 1.847892968548e-1 4.536838330928e-1 4.862165306212e-2 2.947472754117e-2 1.230394397858e-2 2.457737577981e-2 4.589130250562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974882001974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949973722828e-1 5.880300029798e-1 4.110824053747e-1 5.553317971757e-1 3.958491375446e-1 5.096964662133e-1 2.873403232218e-1 5.561747079643e-1 5.057407422409e-2 4.485393525453e-2 6.942471091671e-2 6.351352855131e-2 4.801354026989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996023057776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973304335315e-1 5.837013576315e-1 3.800099541496e-1 6.033487749926e-1 4.040401465709e-1 5.111214911751e-1 2.885856475966e-1 5.429362678452e-1 5.992847627538e-2 6.441806438031e-2 5.228182116453e-2 5.873395344476e-2 4.958666901823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024017780406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015076625791e-1 5.059088593850e-1 4.615423150857e-1 7.585751984018e-1 4.551225464620e-1 5.058148865194e-1 1.791686227698e-1 4.913052595536e-1 4.970697846387e-2 3.445573990672e-2 3.633725320784e-3 2.994923646730e-2 4.732674949097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990129037311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998292732908e-1 5.804371079460e-1 4.034250094992e-1 5.976417630081e-1 3.788555390590e-1 5.347217950912e-1 2.945665201258e-1 5.219345620040e-1 5.243356784047e-2 5.570167067720e-2 5.688749934220e-2 5.954471426493e-2 5.415001516244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980004646937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891186215214e-1 5.877804510684e-1 3.848081259175e-1 5.539330635789e-1 4.212110556781e-1 5.432196604795e-1 3.061541045792e-1 5.086348084419e-1 4.679039471007e-2 6.418300744244e-2 6.915944925837e-2 5.160015467456e-2 5.341174958689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020319906175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007634431726e-1 5.051101038068e-1 4.659843558024e-1 7.654301239227e-1 4.528276035708e-1 4.769949930142e-1 1.806181528644e-1 5.099686917138e-1 4.618461536580e-2 2.667967734350e-2 5.471502210073e-3 3.532289066869e-2 4.896375271884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994560891066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784487121793e-1 5.175868507017e-1 4.569823625608e-1 7.527201622911e-1 4.420818634766e-1 4.943426649720e-1 1.814957216553e-1 5.060278663670e-1 4.759512807720e-2 3.066805442468e-2 3.737862772801e-3 3.635784798914e-2 4.651579359814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978651845887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884923629718e-1 5.894099711608e-1 3.866442981860e-1 5.602552191545e-1 4.181324411406e-1 5.466569723226e-1 2.937393951988e-1 5.163664440166e-1 4.703697968122e-2 6.092248778908e-2 6.748566061109e-2 5.014023220132e-2 5.336938145294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997657781871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030456221995e-1 5.789373210970e-1 4.005396056553e-1 5.977560270926e-1 3.962138785738e-1 5.325675356543e-1 2.937404454620e-1 5.133265386746e-1 5.161560593981e-2 5.807998370367e-2 5.798000457157e-2 5.890237461096e-2 5.495283863588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018758537303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020242180381e-1 5.036504669740e-1 4.941766029121e-1 7.524029296964e-1 4.506935936533e-1 4.497174569206e-1 1.923960011012e-1 5.131438454660e-1 4.514636436926e-2 2.447489653333e-2 7.995465371420e-3 3.546424917322e-2 4.747244709448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995406066404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852099120437e-1 5.154959924122e-1 4.520571251891e-1 7.525636161877e-1 4.499295766105e-1 4.944911257640e-1 1.795295032573e-1 5.033378626661e-1 4.678539022184e-2 3.173203719084e-2 3.834399620648e-3 3.350658527411e-2 4.693293996550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974366438269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848949424557e-1 5.920010312072e-1 4.020072355651e-1 5.572914928549e-1 3.953595574652e-1 5.395885615342e-1 2.982629808688e-1 5.264381419062e-1 4.810989679999e-2 5.775189299785e-2 6.794292206105e-2 5.323457571849e-2 5.148320683410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027756321307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035027990576e-1 5.077014308463e-1 4.367541862568e-1 7.679339595486e-1 5.077201225235e-1 5.171087780251e-1 1.761892755380e-1 4.508769778307e-1 4.862727090937e-2 3.164207743386e-2 1.008558992485e-2 2.342508229694e-2 4.618877111515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994891332326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784180829385e-1 5.174026459918e-1 4.554950408313e-1 7.461517998259e-1 4.408928618172e-1 5.057384513637e-1 1.865298215794e-1 4.978809439354e-1 4.974345278458e-2 3.564871491256e-2 3.286346763514e-3 3.241100045811e-2 4.529216912433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990393306340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785188329171e-1 5.185819474120e-1 4.486999165846e-1 7.513444862044e-1 4.441129685172e-1 5.026288715735e-1 1.780701490649e-1 5.049515469873e-1 4.751827399473e-2 3.314880654610e-2 3.259059635148e-3 3.309976013244e-2 4.645868677107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034298101296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192009332093e-1 4.965216193442e-1 4.760752503758e-1 7.459329456008e-1 4.846205380678e-1 4.850930569443e-1 2.035762345291e-1 4.637816349711e-1 4.781609856813e-2 2.602599443589e-2 1.358089677794e-2 2.766859994354e-2 4.440429852814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984225808034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823510256072e-1 5.887524769892e-1 3.915402479237e-1 5.840240855348e-1 3.940475562422e-1 5.364220480929e-1 3.029037000650e-1 5.156735163783e-1 5.064039490699e-2 6.236766928206e-2 5.885032130462e-2 5.950041251361e-2 5.715235319302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021932047334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.051740817817e-1 5.031190284281e-1 4.749652064007e-1 7.585689707647e-1 4.587156238797e-1 4.673376635462e-1 1.862173460496e-1 5.056952575397e-1 4.573417257008e-2 2.640623292674e-2 6.284470241334e-3 3.521297004243e-2 4.850102316271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017673627129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980906680280e-1 5.058217116598e-1 4.681091119703e-1 7.529021604657e-1 4.497060817707e-1 4.908512800938e-1 1.951687144969e-1 4.948757325968e-1 4.784111247152e-2 3.029949177461e-2 6.892876871068e-3 3.138310715463e-2 4.573157777519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010786161805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925979028252e-1 5.091691035724e-1 4.601242813002e-1 7.510744423271e-1 4.450508582777e-1 4.947034550819e-1 1.969764310962e-1 4.974361809850e-1 4.805049789174e-2 3.042349357271e-2 7.534230158790e-3 3.150640386204e-2 4.613888085384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994210610735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988327362284e-1 5.790538804009e-1 4.014777710917e-1 5.900343156535e-1 4.012111763909e-1 4.714917722740e-1 2.999949728869e-1 5.639192563735e-1 5.414807067589e-2 5.074494833352e-2 6.514669545475e-2 6.605785216556e-2 5.209716280540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995936103339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.076488388448e-1 5.756157084861e-1 4.027134684568e-1 5.989449213169e-1 4.070486026223e-1 4.685495009047e-1 2.961577668939e-1 5.548307750909e-1 5.498949464616e-2 5.214800022817e-2 6.247804390051e-2 6.392743097031e-2 5.088355097706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008590557494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932471902875e-1 5.089646027685e-1 4.590786215440e-1 7.526317596320e-1 4.441949027336e-1 4.960558329440e-1 1.950563290400e-1 4.952999602261e-1 4.852245929235e-2 3.201728175095e-2 6.527844993705e-3 3.118977145172e-2 4.580400082937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014031804321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891913583850e-1 5.128723325293e-1 4.664672026529e-1 7.538857345207e-1 4.433422747064e-1 4.799631668830e-1 1.850397711825e-1 5.210229681078e-1 4.603018315478e-2 2.616975110909e-2 5.324019178188e-3 3.572971535250e-2 4.899332655874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999165326690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773205517858e-1 5.194447467902e-1 4.328422620287e-1 7.579283633825e-1 4.500808816097e-1 5.103927299282e-1 1.786334957002e-1 5.051855923144e-1 4.714496927416e-2 3.416481614360e-2 2.746677823821e-3 3.487661564944e-2 4.840362425970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995197097824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760448199909e-1 5.203619262414e-1 4.459555396049e-1 7.531109839985e-1 4.453239177955e-1 4.998997010199e-1 1.804186710931e-1 5.069216038907e-1 4.668342908836e-2 3.378410701219e-2 3.349866307474e-3 3.485866290611e-2 4.848386887503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016914993547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962945563812e-1 5.075503183693e-1 4.654326293104e-1 7.623078612024e-1 4.456856281236e-1 4.799710370202e-1 1.817218392368e-1 5.163659397070e-1 4.599174358610e-2 2.666757067464e-2 5.003927179581e-3 3.511675738717e-2 4.880518536843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995005448101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761497935915e-1 5.204353703494e-1 4.464226308223e-1 7.524061179372e-1 4.439462372451e-1 5.079321001413e-1 1.780739927967e-1 5.046063315567e-1 4.833102344864e-2 3.413774652000e-2 2.445509020905e-3 3.327485160577e-2 4.684374306545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993741250861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757927902356e-1 5.197408113740e-1 4.463512685762e-1 7.509446425519e-1 4.383888559121e-1 5.037330728550e-1 1.806086207949e-1 5.130556601687e-1 4.758876822034e-2 3.334843264294e-2 2.886077571236e-3 3.381753728497e-2 4.748471267272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997116988095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788517355501e-1 5.173827390447e-1 4.485398213938e-1 7.621365926929e-1 4.427475916917e-1 5.014211212199e-1 1.747543304116e-1 5.069022228471e-1 4.702249654798e-2 3.313125895034e-2 2.215591078340e-3 3.465200752079e-2 4.735947914540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997946861472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811937450780e-1 5.171965903929e-1 4.452451009028e-1 7.621136871837e-1 4.442310849447e-1 5.061259371127e-1 1.709818736076e-1 5.073455137470e-1 4.684799143613e-2 3.272223808180e-2 1.655669683618e-3 3.439256277388e-2 4.789486652706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020505695585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984659105543e-1 5.059668454724e-1 4.669947287383e-1 7.622130036185e-1 4.557749811178e-1 5.016441535317e-1 1.811468230080e-1 4.840896256719e-1 4.976763413816e-2 3.471403229386e-2 5.417857889115e-3 2.869539013009e-2 4.561470942058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993692262279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764697327236e-1 5.186799401202e-1 4.354493827324e-1 7.526876520605e-1 4.542126359729e-1 5.125402342745e-1 1.812111185631e-1 4.976714467149e-1 4.716492362304e-2 3.581434990070e-2 3.047280254787e-3 3.144364276703e-2 4.729992257186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017009076006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997888877151e-1 5.054381668178e-1 4.542401436395e-1 7.490513982453e-1 4.817269931589e-1 5.067028777185e-1 1.923526671165e-1 4.665840896948e-1 4.751733107046e-2 3.296008038255e-2 7.376945903947e-3 2.755838206445e-2 4.571111247800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997082879012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034446817895e-1 5.786220182179e-1 3.923513757403e-1 6.109354534979e-1 3.952482432031e-1 5.062393283138e-1 2.904529526844e-1 5.389611671968e-1 6.031422691565e-2 6.445613422024e-2 5.226588077280e-2 5.373553649030e-2 5.005587996894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015911815353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939563325397e-1 5.106167952079e-1 4.655318952869e-1 7.485534857386e-1 4.659188353861e-1 4.994125192473e-1 1.890814642594e-1 4.806029226386e-1 4.796313063611e-2 3.367714523488e-2 7.112289135827e-3 2.709357659021e-2 4.639142345103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983100084947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941156348677e-1 5.843948423245e-1 4.132548861833e-1 5.705255420780e-1 3.962154521778e-1 5.024491204634e-1 2.935216677828e-1 5.493465703657e-1 5.334903502384e-2 5.114577288301e-2 6.501829862859e-2 6.309203374526e-2 4.667122842312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997560902410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.061361668121e-1 5.771506370956e-1 4.082561976429e-1 5.962671542552e-1 3.977060362878e-1 5.042442631160e-1 2.918698908540e-1 5.366948569901e-1 5.697390498851e-2 5.919804316726e-2 5.850256154357e-2 5.644926656954e-2 4.811192308750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017501647033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008491493419e-1 5.041527843755e-1 4.605968373998e-1 7.492695032482e-1 4.868605385112e-1 4.998114547499e-1 1.945321404601e-1 4.611577928810e-1 4.703683164744e-2 3.214602793930e-2 8.573949760847e-3 2.734956622075e-2 4.516507049689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994426206391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833144395491e-1 5.164690237421e-1 4.510241345393e-1 7.583699474432e-1 4.452945580656e-1 5.003487461380e-1 1.738233073094e-1 5.052092224601e-1 4.717390241147e-2 3.144879257874e-2 2.693151185880e-3 3.219183610781e-2 4.706514485998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993038149174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785648697459e-1 5.181668763323e-1 4.376903376624e-1 7.516927143606e-1 4.506305791330e-1 5.073381327033e-1 1.817692375637e-1 5.034745666221e-1 4.607204472445e-2 3.303557373950e-2 3.268653847850e-3 3.276986280616e-2 4.856469993255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994658411757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806911733819e-1 5.181170449444e-1 4.412900062418e-1 7.515481731439e-1 4.544272676576e-1 5.044403977530e-1 1.786256216164e-1 5.016116207363e-1 4.579000119893e-2 3.340247967548e-2 3.395225564784e-3 3.262938487300e-2 4.869001496917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994560540252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796635081669e-1 5.177876747897e-1 4.492321176882e-1 7.558901188253e-1 4.433638663675e-1 5.059638765420e-1 1.764731146987e-1 5.019200700044e-1 4.812817302353e-2 3.368036008340e-2 2.667250078346e-3 3.322119511481e-2 4.656921486887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994775491682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830635437608e-1 5.163599041768e-1 4.501040529253e-1 7.619169079226e-1 4.471328236368e-1 4.973189742109e-1 1.720589629934e-1 5.055661527442e-1 4.655559656249e-2 3.221792173247e-2 2.250439936410e-3 3.253070518850e-2 4.769950589135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995408034763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817809795750e-1 5.170367516514e-1 4.455960449643e-1 7.609413319824e-1 4.493025545543e-1 5.060743986183e-1 1.716995827289e-1 5.021473634225e-1 4.749087786051e-2 3.235944244030e-2 1.739993917840e-3 3.209855178798e-2 4.714016125913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994958611301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811835544005e-1 5.165927728099e-1 4.492152004268e-1 7.574585937304e-1 4.470872187876e-1 5.023013525219e-1 1.769982909031e-1 5.009690823539e-1 4.765653733374e-2 3.275276188793e-2 2.572356482731e-3 3.360416141328e-2 4.656672824901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018631952019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998782989818e-1 5.066826082775e-1 4.781269158296e-1 7.566809330601e-1 4.506267263478e-1 4.668357136766e-1 1.842477225220e-1 5.135944465951e-1 4.534959443942e-2 2.535514004473e-2 5.712467053230e-3 3.654355532838e-2 4.899782986219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997207874571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784402448498e-1 5.184968173255e-1 4.440613338185e-1 7.554617295657e-1 4.481526476663e-1 5.064934804811e-1 1.784166286338e-1 5.030266525641e-1 4.814017124993e-2 3.356139267754e-2 2.661310936380e-3 3.365994734116e-2 4.663551746157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995197158385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808541579312e-1 5.171378691903e-1 4.494604196047e-1 7.576176281070e-1 4.436907907406e-1 5.024626241060e-1 1.764844608314e-1 5.035636781635e-1 4.794670635012e-2 3.363736154901e-2 2.635125886356e-3 3.310622054764e-2 4.660011537675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019362199975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995924771507e-1 5.065902617749e-1 4.527016363387e-1 7.565654065207e-1 4.827831868075e-1 5.001367041152e-1 1.860509521688e-1 4.735738297693e-1 4.706796322157e-2 3.334079729356e-2 6.308998455290e-3 2.784102402153e-2 4.680896233719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994412489226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979335120672e-1 5.833468151936e-1 3.910367188900e-1 5.884867431245e-1 4.103148237241e-1 5.372916870054e-1 2.923617311958e-1 5.101400024566e-1 4.925198562027e-2 6.312831644537e-2 5.966720246802e-2 5.613904486219e-2 5.531390617297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997098287269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757724570769e-1 5.197682270275e-1 4.499543525266e-1 7.578778185440e-1 4.441235791539e-1 4.983340336517e-1 1.799784830600e-1 5.050300336304e-1 4.755048856192e-2 3.396806548709e-2 2.428540818816e-3 3.515475045236e-2 4.715745727767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007791784206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889704676593e-1 5.137786458774e-1 4.731256865962e-1 7.529125343898e-1 4.408933352210e-1 4.685905456800e-1 1.847315053679e-1 5.230398986570e-1 4.576155770961e-2 2.521132650428e-2 6.099701519460e-3 3.559935195706e-2 4.907722706704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974656795337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943600763839e-1 5.868893519453e-1 3.992521601652e-1 5.779073813887e-1 3.852524804632e-1 5.434237950889e-1 2.839515647191e-1 5.256323597892e-1 5.037864129750e-2 5.597070440516e-2 6.280667259878e-2 5.764349578173e-2 5.118811131000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036297936190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.178589045026e-1 4.963682617239e-1 4.743421441592e-1 7.688860332602e-1 4.720995275818e-1 4.694745496293e-1 1.833803886216e-1 4.940016115757e-1 4.612574029262e-2 2.678342328491e-2 9.437454283689e-3 2.926121007733e-2 4.827868719697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021797246419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947018370333e-1 5.094741087183e-1 4.496883228100e-1 7.693436288261e-1 4.711675229402e-1 4.983971028051e-1 1.755644116009e-1 4.878521180939e-1 4.712349867576e-2 3.634128266912e-2 5.164654810418e-3 2.897545640837e-2 4.800330102750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006429894082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827211933918e-1 5.141204816667e-1 4.448155324627e-1 7.745489452517e-1 4.536832515229e-1 4.990209191403e-1 1.721252420931e-1 4.995257196050e-1 4.658121343664e-2 3.420783323971e-2 1.656092359787e-3 3.567842152549e-2 4.774504838632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999972274024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800348192825e-1 5.164073108460e-1 4.485381911407e-1 7.521828051717e-1 4.553168972261e-1 4.973439172814e-1 1.836928441126e-1 4.986363191746e-1 4.658556167703e-2 3.502614909562e-2 3.342705900873e-3 3.550054379452e-2 4.736420932035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992651619479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778543256839e-1 5.196325704350e-1 4.461981910785e-1 7.510320578131e-1 4.432624124362e-1 5.086212596850e-1 1.793552050994e-1 5.008229046490e-1 4.923019990607e-2 3.381737579179e-2 2.492838808826e-3 3.418964355688e-2 4.614263453527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985473539481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889587737470e-1 5.867224829964e-1 3.840387397968e-1 5.940564881909e-1 3.898569348724e-1 5.478825859829e-1 2.888406332750e-1 5.218903021730e-1 5.081396868615e-2 6.166231193563e-2 5.832366435494e-2 5.711911012965e-2 5.530754334004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980806861902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955255732795e-1 5.854323536954e-1 3.932574939397e-1 5.770094882424e-1 3.954264219965e-1 5.446792099022e-1 2.897827941623e-1 5.202085505482e-1 5.001597194108e-2 5.852146424100e-2 6.487999877010e-2 5.468606817783e-2 5.138147300536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014209715879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931168774984e-1 5.107847382953e-1 4.738412924952e-1 7.607393918983e-1 4.464414192157e-1 4.678809391996e-1 1.823165609235e-1 5.181034571973e-1 4.607895191970e-2 2.522312651593e-2 5.704299925958e-3 3.525371721557e-2 4.872494357852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996412065855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798134647722e-1 5.175000605952e-1 4.486919280662e-1 7.549104119081e-1 4.480155918575e-1 5.027778178873e-1 1.782708513110e-1 5.026316257526e-1 4.775247802196e-2 3.300414246394e-2 2.599589756747e-3 3.383063335267e-2 4.661347010944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997305119250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797753385100e-1 5.180458082141e-1 4.410045738448e-1 7.574189035627e-1 4.442580497516e-1 5.083492835504e-1 1.759067867430e-1 5.088624372587e-1 4.716783331245e-2 3.297090943113e-2 2.014741122110e-3 3.335795289420e-2 4.817250105459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010744593164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921607150368e-1 5.106727605591e-1 4.420455483565e-1 7.540654913775e-1 4.705427545555e-1 5.120445690803e-1 1.839654150723e-1 4.840602399742e-1 4.791258503505e-2 3.320018223751e-2 5.314535186128e-3 2.790359893044e-2 4.685619776260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995203709798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795245972224e-1 5.180528814180e-1 4.503161554255e-1 7.542775696899e-1 4.404155819021e-1 5.064348689717e-1 1.772822105479e-1 5.045145359386e-1 4.834174400496e-2 3.350428289452e-2 2.806785956899e-3 3.326041926236e-2 4.647207656317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994137771804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829930128659e-1 5.169091982161e-1 4.425333540936e-1 7.503792915322e-1 4.559850259941e-1 5.014832141927e-1 1.801348589563e-1 5.005335300311e-1 4.544450289552e-2 3.287729508621e-2 3.854906585512e-3 3.248940589718e-2 4.852017545707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978356155141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945245736676e-1 5.853155985510e-1 4.322594195222e-1 5.501515595848e-1 3.899770167778e-1 4.938700368479e-1 2.983535930020e-1 5.562933324942e-1 5.025769724721e-2 4.411362076597e-2 7.221616832750e-2 6.451892041925e-2 4.650461793336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017736213446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944087355951e-1 5.107255072279e-1 4.658023337887e-1 7.539359273586e-1 4.683536913652e-1 4.965730183096e-1 1.860290759951e-1 4.804602502227e-1 4.738415480418e-2 3.210062109116e-2 7.321086778163e-3 2.794959507290e-2 4.669221583653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998635853698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770406497205e-1 5.194821992572e-1 4.456245967827e-1 7.595835996472e-1 4.448728240378e-1 5.054298595164e-1 1.751063442138e-1 5.072397476941e-1 4.766347987705e-2 3.445826059903e-2 1.875812238558e-3 3.265099135399e-2 4.760748876002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001808557294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813478846959e-1 5.155983309133e-1 4.511592435534e-1 7.623197481306e-1 4.434372830071e-1 5.019826338912e-1 1.784298256670e-1 5.030021853652e-1 4.786018758296e-2 3.462817085924e-2 2.793254372973e-3 3.298671853163e-2 4.626309072399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995552419159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788320753940e-1 5.176469104633e-1 4.414335928010e-1 7.532840471924e-1 4.530693643988e-1 5.075929730395e-1 1.806137520584e-1 4.974707227023e-1 4.743367064813e-2 3.547540462419e-2 3.268254236479e-3 3.252518552067e-2 4.690646607962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019653690262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969349261579e-1 5.067018949492e-1 4.649745416261e-1 7.689269033332e-1 4.504662873000e-1 5.018201042887e-1 1.785395491725e-1 4.881147352801e-1 4.945650707449e-2 3.331983135526e-2 5.697539153163e-3 2.901341342504e-2 4.568745714669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002248029970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833114696880e-1 5.159440489646e-1 4.526449015363e-1 7.630681718021e-1 4.407602512120e-1 5.066243971497e-1 1.718370172622e-1 5.021013308080e-1 4.947939169036e-2 3.667393918072e-2 1.721907772100e-3 3.267490123455e-2 4.540630166891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997626474114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763589501306e-1 5.191888663174e-1 4.471442992093e-1 7.577458378693e-1 4.476792345767e-1 5.012828386890e-1 1.762374693322e-1 5.066887630475e-1 4.686374991607e-2 3.540661807295e-2 2.411779129270e-3 3.286318397661e-2 4.775488384712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015230678065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920689444114e-1 5.109177898212e-1 4.468262408338e-1 7.572955768643e-1 4.774517807300e-1 5.080733754038e-1 1.827129970671e-1 4.782999741881e-1 4.776907544253e-2 3.377671455425e-2 5.778468331619e-3 2.720236400671e-2 4.705737640998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998831137495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813915450688e-1 5.169984081291e-1 4.441726992863e-1 7.625160007227e-1 4.489222154858e-1 5.029686258228e-1 1.739633252023e-1 5.042632808525e-1 4.667256128615e-2 3.346785171076e-2 1.925149117764e-3 3.342952420887e-2 4.813995060099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998045908147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825740764700e-1 5.157857526302e-1 4.438429904456e-1 7.635370519534e-1 4.510642232099e-1 5.030843808688e-1 1.724155867640e-1 5.032293471289e-1 4.677876556232e-2 3.312464240804e-2 2.079090197961e-3 3.305011190546e-2 4.747988860230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998245483174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807162892779e-1 5.168963090161e-1 4.466953091774e-1 7.560889325122e-1 4.420513839643e-1 5.039906860737e-1 1.790995667989e-1 5.089270816293e-1 4.756729838568e-2 3.190033952735e-2 2.679557973995e-3 3.444681134001e-2 4.718591749699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987663020535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933642681105e-1 5.856071013226e-1 3.976918029955e-1 5.950767824416e-1 3.825261882271e-1 5.398195822751e-1 2.877495864571e-1 5.233510800826e-1 5.140680118145e-2 5.874427177196e-2 5.760788685779e-2 6.049459255781e-2 5.422307625410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975412607730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937827099118e-1 5.867532964284e-1 3.785750989150e-1 5.801677511896e-1 4.011822755562e-1 5.524972161604e-1 2.836622525464e-1 5.218183830443e-1 4.847144134460e-2 6.103052243999e-2 6.405569303801e-2 5.078199188031e-2 5.263397527450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014984884350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912769258635e-1 5.105347582875e-1 4.623142553183e-1 7.676096431589e-1 4.489000991298e-1 4.802920360129e-1 1.764942097025e-1 5.165912972477e-1 4.647062545520e-2 2.646996509889e-2 4.181832065771e-3 3.440904461251e-2 4.944019239691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996416020730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770038095333e-1 5.188301868939e-1 4.520596995126e-1 7.527715319404e-1 4.439896372487e-1 4.982942575230e-1 1.802522854847e-1 5.068014890593e-1 4.737260326389e-2 3.478200029967e-2 2.865313672208e-3 3.447478290489e-2 4.691842339361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022050705367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008781706893e-1 5.055994736346e-1 4.612818679152e-1 7.661180150595e-1 4.570139535278e-1 4.804209241901e-1 1.763220739074e-1 5.107967560315e-1 4.629110886102e-2 2.688779796003e-2 3.821221510813e-3 3.672875423378e-2 4.989058784610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016011745280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970263507125e-1 5.083193325468e-1 4.428849805539e-1 7.667291903952e-1 4.685974259322e-1 5.103176103303e-1 1.752434906811e-1 4.847866689464e-1 4.878722580094e-2 3.341938425220e-2 3.550144819327e-3 2.940302663104e-2 4.694691367843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998082535990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795636249220e-1 5.173346983872e-1 4.499880338597e-1 7.619344510768e-1 4.398852250983e-1 5.048039332224e-1 1.759499522276e-1 5.046449980474e-1 4.846618491628e-2 3.429511294698e-2 2.153556279696e-3 3.288489307210e-2 4.617787193346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997765826898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792039630252e-1 5.177876735531e-1 4.402658318758e-1 7.627794123295e-1 4.483832608728e-1 5.054285855120e-1 1.723776359419e-1 5.076317413743e-1 4.682969901753e-2 3.464376765503e-2 1.709693203152e-3 3.263766332986e-2 4.808689920737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986313061962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.857685268861e-1 5.865299924428e-1 4.048558021392e-1 5.909057641536e-1 3.832012987949e-1 5.324440042446e-1 2.978024213069e-1 5.196768286385e-1 5.210010330935e-2 5.926762147993e-2 5.795014711809e-2 6.120736358396e-2 5.460318786406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013952808563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972792249284e-1 5.074523653383e-1 4.509961824914e-1 7.556430524611e-1 4.671087194409e-1 5.025942635888e-1 1.835149522196e-1 4.867913709847e-1 4.737890513290e-2 3.286284200002e-2 5.118733085956e-3 2.964112376911e-2 4.757107312216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992730392298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775467615541e-1 5.193420385577e-1 4.416050875297e-1 7.537388138870e-1 4.453569165651e-1 5.085093832344e-1 1.784996037711e-1 5.049309835229e-1 4.801860696215e-2 3.322586201466e-2 2.662297675012e-3 3.260145354358e-2 4.669258348052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993189054931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763389679590e-1 5.188462503620e-1 4.509348035716e-1 7.529485917150e-1 4.356254797994e-1 5.014431638206e-1 1.808595688787e-1 5.127666578268e-1 4.784735894364e-2 3.234936589943e-2 2.781545692280e-3 3.357673826204e-2 4.687056220057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016966924645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970865797610e-1 5.078504964240e-1 4.474686809132e-1 7.516824046840e-1 4.820865638512e-1 5.061851669045e-1 1.895739132274e-1 4.738185383630e-1 4.705946650777e-2 3.374661589019e-2 7.323908626775e-3 2.629603500746e-2 4.678855448501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975709584460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900664863485e-1 5.868899608530e-1 3.817945229248e-1 5.651547179279e-1 4.141152034150e-1 5.488468239715e-1 2.975143188175e-1 5.129302930016e-1 4.796302018494e-2 6.145097015931e-2 6.779764080871e-2 5.001779983950e-2 5.116782620757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014754602088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932903939278e-1 5.101835575849e-1 4.631394614570e-1 7.614040293050e-1 4.445987764788e-1 4.817428091669e-1 1.784487854023e-1 5.197826664513e-1 4.659319747768e-2 2.628525059177e-2 4.701116487092e-3 3.563767407637e-2 4.894688368114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997654692675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792074679978e-1 5.183979820953e-1 4.441090758346e-1 7.559599299666e-1 4.425660892778e-1 5.063270105959e-1 1.797106540948e-1 5.050427372633e-1 4.810731287150e-2 3.327068083468e-2 2.864541740325e-3 3.502070246662e-2 4.707050763523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994542217456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792276507738e-1 5.183655527981e-1 4.457792136446e-1 7.606756752377e-1 4.482699972565e-1 5.058880002326e-1 1.722345090251e-1 5.028959850416e-1 4.747935402798e-2 3.225323407236e-2 1.901922204431e-3 3.249230185103e-2 4.707882129013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999599174208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822451175185e-1 5.164360460721e-1 4.506548046379e-1 7.578999887639e-1 4.482008978264e-1 4.985195327952e-1 1.787297552686e-1 5.035489901716e-1 4.664171002595e-2 3.244331008384e-2 3.067310724583e-3 3.347717188151e-2 4.773453843812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999050582613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825938294544e-1 5.155712668992e-1 4.549962210813e-1 7.544098666595e-1 4.432712846713e-1 4.945487671744e-1 1.807897978567e-1 5.075118346678e-1 4.717126667694e-2 3.223225370274e-2 3.823774174720e-3 3.510176934118e-2 4.702865025284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017787053915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980731835180e-1 5.065313384107e-1 4.865951998043e-1 7.477092452479e-1 4.493433132749e-1 4.577421897575e-1 1.933434780327e-1 5.169966414404e-1 4.500492282315e-2 2.455516299602e-2 7.756085548005e-3 3.618239711976e-2 4.795389594172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993024646397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802534641607e-1 5.179979185223e-1 4.404958215866e-1 7.499798188553e-1 4.490921680495e-1 5.037869627284e-1 1.797606764327e-1 5.066979986471e-1 4.600464648038e-2 3.270380747196e-2 2.997698409152e-3 3.423677962770e-2 4.901688542484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995444624964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812586390500e-1 5.173480802524e-1 4.490439726275e-1 7.610288853507e-1 4.446377171432e-1 5.033941544376e-1 1.717900007050e-1 5.053049891186e-1 4.769337078174e-2 3.210586656505e-2 2.112379638843e-3 3.283412075001e-2 4.689244854326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998002988037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821821956860e-1 5.157839552847e-1 4.532091459594e-1 7.573902479246e-1 4.484523163768e-1 4.984162455336e-1 1.784076963563e-1 5.007322119453e-1 4.760315906303e-2 3.182527553667e-2 3.385275871747e-3 3.433861690266e-2 4.627664559617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997449023731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827589820761e-1 5.161355299480e-1 4.469254920590e-1 7.581359382009e-1 4.465174794610e-1 5.013361174616e-1 1.770566650764e-1 5.064767995080e-1 4.694075405721e-2 3.136528174026e-2 3.260969672791e-3 3.319858099081e-2 4.734043347858e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995513563618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210427850697e0 4.029810744552e-1 1.171795128156e0 1.139581248025e0 1.872739022469e0 1.431148675217e-1 7.635307049533e-2 -6.931078213000e-2 5.243187131720e-3 1.675943761341e-2 1.261137948585e-2 9.608674137795e-3 3.609405560616e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993715281870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216279898669e0 3.994560947543e-1 1.694115555861e0 1.130481995209e0 1.356401380548e0 -1.443683737549e-2 7.460029422621e-2 8.929671703530e-2 4.042268146858e-3 1.121998486264e-2 1.265240196009e-2 1.473088200925e-2 4.874645964551e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982997399388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200121234846e0 4.091669942763e-1 1.697348309173e0 1.128446721026e0 1.341819347392e0 -1.221343849130e-2 7.549472262400e-2 9.524252939739e-2 3.878511448618e-3 1.136928010152e-2 1.280462205257e-2 1.495228033595e-2 4.566285205364e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990722832850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203665223061e0 4.068069294208e-1 1.161237756476e0 1.143005482502e0 1.871209035374e0 1.465683559295e-1 7.735562007244e-2 -6.724032664449e-2 5.123181888521e-3 1.726548222289e-2 1.249776400950e-2 9.780394227756e-3 3.447934309965e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993259976574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221496391617e0 3.971868414233e-1 1.691928643455e0 1.139295679481e0 1.345122006070e0 -1.350346135515e-2 7.514611238545e-2 8.941687847643e-2 4.011241922690e-3 1.112447815920e-2 1.255599980537e-2 1.471926049651e-2 4.759904638225e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988323178007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207772184803e0 4.040893599907e-1 1.691658239473e0 1.127615314351e0 1.349642711809e0 -1.107932610569e-2 7.634374445117e-2 9.434291404410e-2 4.189602218780e-3 1.123621566356e-2 1.289580883509e-2 1.477620871195e-2 4.840199761392e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997150525373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231071604688e0 3.924397526419e-1 1.172364448540e0 1.142326988601e0 1.868183396088e0 1.384797714667e-1 7.341459717553e-2 -6.794428741892e-2 5.039743626360e-3 1.629713660343e-2 1.264414661463e-2 9.071188168476e-3 3.762038578204e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992354511011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216652981892e0 4.016757647713e-1 1.658874697164e0 1.125408950032e0 1.392303274380e0 -4.688472917725e-3 7.637476522858e-2 7.779481924075e-2 3.745150907254e-3 1.149222105823e-2 1.245680161262e-2 1.546622097486e-2 4.797336666632e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948586028667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155111419082e0 4.336067909303e-1 1.115461212666e0 1.115085586254e0 1.838367543628e0 1.938944615908e-1 8.824425429744e-2 -4.328315871818e-2 5.424701206946e-3 1.750093161462e-2 1.531772947836e-2 9.574229715087e-3 4.280326920733e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983972621835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203017804543e0 4.085371652664e-1 1.667699813635e0 1.124762428211e0 1.367053716973e0 -4.321896682066e-3 8.027280943313e-2 8.831416669480e-2 3.963787690332e-3 1.151045580759e-2 1.258928587657e-2 1.565307542013e-2 4.920008966527e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982353772351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206953795685e0 4.064408514798e-1 1.678796750124e0 1.118799714591e0 1.371613189797e0 -7.827646855184e-3 7.651556659883e-2 8.384751883476e-2 3.729832738008e-3 1.141920228126e-2 1.248428539382e-2 1.513552468176e-2 4.445187000483e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980677238401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198218661963e0 4.102127972493e-1 1.708657645638e0 1.115541760622e0 1.330865201793e0 -1.251575247253e-2 7.843144566344e-2 1.027378498826e-1 4.129721955217e-3 1.125189755767e-2 1.316104073279e-2 1.509257902447e-2 4.892388792359e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970065301099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187337099358e0 4.173748713887e-1 1.676593217087e0 1.116439488026e0 1.345063028814e0 -3.787105291902e-3 7.982473060567e-2 1.026249480031e-1 4.044206416026e-3 1.158704247139e-2 1.308564071103e-2 1.521140958260e-2 4.666723928131e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966299798844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177430854962e0 4.220336048716e-1 1.678821133751e0 1.112541005753e0 1.337733527885e0 -1.093386045340e-3 8.127725798177e-2 1.083715381156e-1 4.100418014291e-3 1.149761327376e-2 1.366002660399e-2 1.513286128151e-2 4.793342397201e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004576201221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238581542946e0 3.880147180214e-1 1.693412304056e0 1.150261304525e0 1.358357402729e0 -1.810559587879e-2 6.991338422567e-2 7.800005078013e-2 3.925203574567e-3 1.094090798065e-2 1.207014378323e-2 1.437606787362e-2 4.828766604702e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981101764191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204559660033e0 4.064551449985e-1 1.159072772887e0 1.127158325244e0 1.854497094108e0 1.575639817330e-1 7.941969337617e-2 -5.647506469858e-2 5.302671512614e-3 1.676009170012e-2 1.350811034245e-2 9.190840072537e-3 4.088442882030e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981337149809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202992015674e0 4.073254882093e-1 1.164059846043e0 1.131549133299e0 1.853259509074e0 1.565206029502e-1 7.707310860195e-2 -6.000887724152e-2 5.297700818260e-3 1.655731455500e-2 1.340377216357e-2 9.290944553067e-3 4.016591107736e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967205910413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178576038103e0 4.210441027460e-1 1.670984597446e0 1.124724618324e0 1.332834369617e0 1.358519985732e-3 8.014054485320e-2 1.081948727513e-1 4.233771010054e-3 1.157290684664e-2 1.362045801611e-2 1.509382095765e-2 4.827289757201e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.415814817968e-2" y3="-1.594353975550e-2" z3="3.035089470943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187071058671e0" y3="6.940854498967e-1" z3="-8.107416270800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151433502117e0" y3="2.138678342799e0" z3="-3.380187394197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.384610123354e-2" y3="2.890469806837e0" z3="5.942986609238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517568843054e0" y3="-5.097709806454e-3" z3="7.166075610185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272556713526e0" y3="6.819597042602e-1" z3="-2.224363823265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279483369723e0" y3="2.192655862938e0" z3="-1.375294422304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516933181852e0" y3="2.868298449692e0" z3="1.817322407578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952916835178e0" y3="1.779115898907e-2" z3="3.296519748399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711505882982e0" y3="7.213700584564e-1" z3="-4.250487379305e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688042079308e0" y3="2.143719646368e0" z3="1.790097956499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905471485781e0" y3="2.892750121977e0" z3="-1.946767076638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378899944019e0" y3="-1.267175298316e-2" z3="-5.070863842154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181916259035e0" y3="6.906260809372e-1" z3="-1.290538747499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208324249408e0" y3="2.144336878040e0" z3="-3.583018980647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402927154387e0" y3="2.877507074289e0" z3="2.546663243754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882792702475e0" y3="-1.636255732917e-2" z3="1.079849447639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651556516604e0" y3="6.862731414880e-1" z3="-2.270834343527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662356502278e0" y3="2.191784503501e0" z3="-9.407146421377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866815123646e0" y3="2.853455531493e0" z3="3.702175913614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230279867938e1" y3="-1.095278450953e-2" z3="2.044720063254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106802875678e1" y3="7.017941281179e-1" z3="2.185237690641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106744876000e1" y3="2.138811283618e0" z3="3.598322852665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227638856305e1" y3="2.861123183231e0" z3="4.055040194873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472032113991e1" y3="1.557830616518e-2" z3="-4.727566962503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351671483481e1" y3="6.930333843448e-1" z3="9.841916399654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347291480826e1" y3="2.151964051923e0" z3="-4.948352144423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474570037911e1" y3="2.903491077431e0" z3="-1.161419666588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724694438723e1" y3="-2.846863529318e-2" z3="-3.277377605900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594209159163e1" y3="7.389404565845e-1" z3="-3.951061049759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599570419874e1" y3="2.168565871240e0" z3="-1.329686125366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719539518524e1" y3="2.834902177721e0" z3="-6.540651827647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969703148488e1" y3="2.403589363118e-2" z3="2.287738008413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847011403597e1" y3="7.384165287392e-1" z3="-1.261329487060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842814563558e1" y3="2.115996642569e0" z3="-1.476342824649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966194191022e1" y3="2.877011761715e0" z3="-2.911210744037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488755678035e-2" y3="4.245020584847e0" z3="3.235809934939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235190460800e0" y3="4.956780190552e0" z3="3.426284619424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231710640152e0" y3="6.382576741863e0" z3="5.010651137288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.126007115099e-3" y3="7.092433987987e0" z3="5.374930082698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496830437758e0" y3="4.274040173077e0" z3="3.813107094371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255327122793e0" y3="4.977180741704e0" z3="4.580872098906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242343977267e0" y3="6.375767888535e0" z3="5.177232303726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475688626791e0" y3="7.110706728203e0" z3="3.906720453966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936526076443e0" y3="4.286713610321e0" z3="2.125032434938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720662983294e0" y3="4.979872331983e0" z3="3.861842774983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730126626179e0" y3="6.401842291602e0" z3="3.297790940946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926820163835e0" y3="7.071078741267e0" z3="7.820579366998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388632595860e0" y3="4.239801027119e0" z3="2.530231881306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152369859224e0" y3="4.962481813397e0" z3="2.486812697891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164663422950e0" y3="6.383421665828e0" z3="1.689849603167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390149676625e0" y3="7.049984930759e0" z3="6.989381722014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846807384790e0" y3="4.254224076332e0" z3="5.447316335550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615412014589e0" y3="4.953908259196e0" z3="4.293893618230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608826430398e0" y3="6.359800434165e0" z3="2.982061854136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849081752339e0" y3="7.050599007226e0" z3="2.623129805764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229804674108e1" y3="4.255766175742e0" z3="5.526271006729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107385068666e1" y3="4.970433058911e0" z3="6.325395953133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105502049717e1" y3="6.390820421843e0" z3="4.942918933241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230264124619e1" y3="7.116529188144e0" z3="4.068078333799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475688407314e1" y3="4.304669639957e0" z3="2.781879819356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354641716694e1" y3="4.984003918435e0" z3="4.855261695157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354166740346e1" y3="6.398122445977e0" z3="4.921009811625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476959709604e1" y3="7.096182955101e0" z3="3.486804069399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721998582046e1" y3="4.267417373154e0" z3="6.490634183770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598629776659e1" y3="4.986915004436e0" z3="2.036360187347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597590523490e1" y3="6.387158958662e0" z3="2.349758252918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718671729275e1" y3="7.125328850899e0" z3="-7.636880519289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967808297264e1" y3="4.272198548527e0" z3="1.294987536202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843651081742e1" y3="4.936542927912e0" z3="1.428503550540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848290840455e1" y3="6.380969577333e0" z3="-2.173851557985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968598402037e1" y3="7.105572251247e0" z3="3.504886836463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.763602846448e-2" y3="8.489948952362e0" z3="3.855989434085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227265177678e0" y3="9.219760585530e0" z3="3.633254391773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231685710661e0" y3="1.065268842794e1" z3="2.481275918662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348661736887e-2" y3="1.137483380817e1" z3="6.268009497856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453458887894e0" y3="8.474907356439e0" z3="1.979962901719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200072092996e0" y3="9.167969231669e0" z3="6.519667857979e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219650176635e0" y3="1.064221092285e1" z3="-1.938209135078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489571305655e0" y3="1.135865855442e1" z3="1.598690510571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900052175507e0" y3="8.464350252397e0" z3="-3.582819025438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633665655833e0" y3="9.211048815470e0" z3="-2.382922494336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686849524842e0" y3="1.065615218729e1" z3="4.930526279388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914183815024e0" y3="1.133902919454e1" z3="1.596849154222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415277652858e0" y3="8.476058039260e0" z3="-2.455061586956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157349819017e0" y3="9.242265736565e0" z3="-3.838299506822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151927113935e0" y3="1.064910776425e1" z3="3.576123733314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361257607385e0" y3="1.131467778893e1" z3="2.155992151621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837276492699e0" y3="8.452876181183e0" z3="-1.603751343158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622226642517e0" y3="9.220048830305e0" z3="4.359598370603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610837387367e0" y3="1.059044725982e1" z3="1.519263351049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854461892861e0" y3="1.131103216709e1" z3="1.784163377384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232043470023e1" y3="8.450636018971e0" z3="4.501578929809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110936680305e1" y3="9.196028589808e0" z3="-2.893870929301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107968686015e1" y3="1.064274251895e1" z3="-1.323244507367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228162863430e1" y3="1.134568864507e1" z3="6.760720225051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479430747440e1" y3="8.491920657758e0" z3="8.077344320277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355378661722e1" y3="9.124150267137e0" z3="-2.565584529612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353280168077e1" y3="1.069036850633e1" z3="-2.748269074678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477005161639e1" y3="1.137928264053e1" z3="3.313178083892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721266932883e1" y3="8.557330942143e0" z3="1.655736685892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598403206348e1" y3="9.235398154642e0" z3="6.825193067310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598467371725e1" y3="1.066432023991e1" z3="1.328176053383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722248392387e1" y3="1.133598940767e1" z3="1.092598707593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966176085478e1" y3="8.511287248934e0" z3="3.655472765306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842506209193e1" y3="9.228755717861e0" z3="2.832776448624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842587534224e1" y3="1.065285070987e1" z3="2.742856713910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966834783783e1" y3="1.136130110658e1" z3="2.709738014473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.397966751631e-3" y3="1.275439094631e1" z3="-2.026343631367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208545997552e0" y3="1.349547873437e1" z3="1.122290529933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229704863252e0" y3="1.490268351500e1" z3="2.541259805060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.831981047583e-2" y3="1.563511015874e1" z3="-3.470243724228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492457131966e0" y3="1.275403232706e1" z3="8.084807984249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258701237520e0" y3="1.344387985593e1" z3="-2.830105258824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280302953337e0" y3="1.492076358757e1" z3="-3.691139049862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490430269185e0" y3="1.562457191471e1" z3="7.171763945637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912032042864e0" y3="1.275125875879e1" z3="3.276613288030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690124901979e0" y3="1.346537054683e1" z3="2.346894740202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683592717721e0" y3="1.490189853892e1" z3="2.449819822658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913935133020e0" y3="1.560208759895e1" z3="3.422607550253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371622971955e0" y3="1.273783780946e1" z3="3.750138886632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147635178178e0" y3="1.345625240791e1" z3="4.055838934722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152420590644e0" y3="1.487576278779e1" z3="3.707580508407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379590726303e0" y3="1.554990614517e1" z3="2.437218334515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845483554024e0" y3="1.272280469576e1" z3="2.596658371883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598570017980e0" y3="1.344325115697e1" z3="3.174073403920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582822232727e0" y3="1.484628590513e1" z3="2.131237705155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804902340681e0" y3="1.556949198720e1" z3="-1.707965730207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229275729070e1" y3="1.273877590182e1" z3="2.787331152831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106339806708e1" y3="1.341468460663e1" z3="2.428102743388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109203366382e1" y3="1.482692404527e1" z3="-1.059705519464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233339970165e1" y3="1.556471463868e1" z3="3.389013472095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472826582718e1" y3="1.277662357371e1" z3="1.874161241240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352575790789e1" y3="1.346759446527e1" z3="2.858035820768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352045115649e1" y3="1.490367955098e1" z3="2.359041071281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476894930142e1" y3="1.563468984681e1" z3="3.054994316925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724920022525e1" y3="1.277827382546e1" z3="-9.019773112044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596143968783e1" y3="1.352831556227e1" z3="-2.110343804718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599432468029e1" y3="1.494503955176e1" z3="3.163554771789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721723891881e1" y3="1.562394626863e1" z3="3.737767781802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967888226538e1" y3="1.278499766451e1" z3="2.315416110426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847567589504e1" y3="1.350638315045e1" z3="2.038440101738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845910594545e1" y3="1.490353803127e1" z3="2.896731016530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968860452616e1" y3="1.561249712483e1" z3="2.328044642202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.268325106361e-4" y3="1.709994369653e1" z3="-1.293850181832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229048853743e0" y3="1.776708154630e1" z3="2.742192523494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215027838207e0" y3="1.917819328935e1" z3="3.110245709698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.242761994378e-2" y3="1.987297774008e1" z3="2.194104268278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473446796736e0" y3="1.702649400315e1" z3="2.223097412969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267675687839e0" y3="1.777015827080e1" z3="1.455622031236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264428731319e0" y3="1.915235972822e1" z3="2.427748616181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504341010349e0" y3="1.986649204750e1" z3="2.572762127842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902987391332e0" y3="1.700463535681e1" z3="3.133284776237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704028376864e0" y3="1.772973986446e1" z3="3.524620584913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718418389267e0" y3="1.915771405702e1" z3="3.041458099847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946012697036e0" y3="1.987770338028e1" z3="2.003098718664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400098629623e0" y3="1.697835882323e1" z3="-8.961403826277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122383144567e0" y3="1.773154431511e1" z3="-1.298581736145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164013304115e0" y3="1.917779554039e1" z3="1.614710969897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383975130659e0" y3="1.985338254347e1" z3="9.465654664545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849960982798e0" y3="1.702896201085e1" z3="1.676685640304e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644421643583e0" y3="1.773170596002e1" z3="7.348978766376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630352108654e0" y3="1.913065241014e1" z3="9.615447333411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860205019511e0" y3="1.983330785123e1" z3="1.214923036232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230505323219e1" y3="1.698539168983e1" z3="-2.941007032430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105990681443e1" y3="1.771725907627e1" z3="-5.846689581195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108047296840e1" y3="1.912000620931e1" z3="6.747338316437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231187323236e1" y3="1.984770940932e1" z3="9.733732343183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478991578921e1" y3="1.703244445458e1" z3="2.301204541453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358759913887e1" y3="1.774271403267e1" z3="-1.829811970884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354496961732e1" y3="1.918066606978e1" z3="3.606348273189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475739178070e1" y3="1.987676725641e1" z3="3.668123897677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722529455810e1" y3="1.704177260463e1" z3="4.344395503442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599880278297e1" y3="1.774766032822e1" z3="3.292050076200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600709418801e1" y3="1.916359325546e1" z3="1.342357198056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875081940e1" y3="1.984050264421e1" z3="8.306336149188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968684821073e1" y3="1.704895461016e1" z3="3.332189148194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845457609012e1" y3="1.775597225123e1" z3="4.228886224423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844753287391e1" y3="1.916667690681e1" z3="2.962888139029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967515408304e1" y3="1.988829725153e1" z3="2.386300244128e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.265923265584e-1" y3="1.652413737392e1" z3="-1.483922070873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679992552632e0" y3="1.730976767409e1" z3="-1.308372129208e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305203535979e1" y3="1.734736005712e1" z3="-1.488991073209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390245148339e0" y3="1.412341953577e1" z3="-1.575324744073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041769238195e1" y3="1.509395639523e1" z3="-1.398454370387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658826124298e1" y3="1.323004142450e1" z3="-1.307972756595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.158743301013e0" y3="9.778835846343e0" z3="-1.355458937910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899211179962e0" y3="8.886520174298e0" z3="-1.573566766712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351579489108e1" y3="9.898639303904e0" z3="-1.472741419391e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112700583908e0" y3="8.751922570975e0" z3="-1.542620199926e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043312164395e1" y3="8.723566714413e0" z3="-1.485657196586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788736330373e1" y3="6.764322939665e0" z3="-1.298566302315e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768021583000e0" y3="2.615240024484e0" z3="-1.558577375551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494623399705e0" y3="2.636021004623e0" z3="-1.511134278188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395224614678e1" y3="2.637638285697e0" z3="-1.343022771456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294274258188e0" y3="1.482236556367e0" z3="-1.424695956072e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772042954041e0" y3="1.520092706521e0" z3="-1.402392256360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659327484358e1" y3="2.569680179341e-1" z3="-1.594035260911e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0142,-.0159,.0304;-1.1871,.6941,-.0811;-1.1514,2.1387,-.338;.0338,2.8905,.0594;2.5176,-.0051,.0717;1.2726,.682,-.2224;1.2795,2.1927,-.1375;2.5169,2.8683,.1817;4.9529,.0178,.033;3.7115,.7214,-.0004;3.688,2.1437,.0179;4.9055,2.8928,-.1947;7.3789,-.0127,-.0507;6.1819,.6906,-.1291;6.2083,2.1443,-.3583;7.4029,2.8775,.0255;9.8828,-.0164,.108;8.6516,.6863,-.2271;8.6624,2.1918,-.0941;9.8668,2.8535,.3702;12.3028,-.011,.2045;11.068,.7018,.2185;11.0674,2.1388,.3598;12.2764,2.8611,.4055;14.7203,.0156,-.0473;13.5167,.693,.0984;13.4729,2.152,-.0495;14.7457,2.9035,-.1161;17.2469,-.0285,-.3277;15.9421,.7389,-.3951;15.9957,2.1686,-.133;17.1954,2.8349,-.0654;19.697,.024,.0229;18.4701,.7384,-.1261;18.4281,2.116,-.1476;19.6619,2.877,-.2911;.0149,4.245,.3236;-1.2352,4.9568,.3426;-1.2317,6.3826,.5011;-.0021,7.0924,.5375;2.4968,4.274,.3813;1.2553,4.9772,.4581;1.2423,6.3758,.5177;2.4757,7.1107,.3907;4.9365,4.2867,.2125;3.7207,4.9799,.3862;3.7301,6.4018,.3298;4.9268,7.0711,.0782;7.3886,4.2398,.253;6.1524,4.9625,.2487;6.1647,6.3834,.169;7.3901,7.05,.0699;9.8468,4.2542,.5447;8.6154,4.9539,.4294;8.6088,6.3598,.2982;9.8491,7.0506,.2623;12.298,4.2558,.5526;11.0739,4.9704,.6325;11.055,6.3908,.4943;12.3026,7.1165,.4068;14.7569,4.3047,.2782;13.5464,4.984,.4855;13.5417,6.3981,.4921;14.7696,7.0962,.3487;17.22,4.2674,.0649;15.9863,4.9869,.2036;15.9759,6.3872,.235;17.1867,7.1253,-.0764;19.6781,4.2722,.1295;18.4365,4.9365,.1429;18.4829,6.381,-.0217;19.686,7.1056,.3505;-.0276,8.4899,.3856;-1.2273,9.2198,.3633;-1.2317,10.6527,.2481;-.0235,11.3748,.0627;2.4535,8.4749,.198;1.2001,9.168,.0065;1.2197,10.6422,-.1938;2.4896,11.3587,.016;4.9001,8.4644,-.3583;3.6337,9.211,-.2383;3.6868,10.6562,.0049;4.9142,11.339,.1597;7.4153,8.4761,-.2455;6.1573,9.2423,-.3838;6.1519,10.6491,.0358;7.3613,11.3147,.2156;9.8373,8.4529,-.1604;8.6222,9.22,.0436;8.6108,10.5904,.1519;9.8545,11.311,.1784;12.3204,8.4506,.045;11.1094,9.196,-.2894;11.0797,10.6427,-.0132;12.2816,11.3457,.0676;14.7943,8.4919,.0808;13.5538,9.1242,-.2566;13.5328,10.6904,-.2748;14.7701,11.3793,.0033;17.2127,8.5573,.1656;15.984,9.2354,.0683;15.9847,10.6643,.0133;17.2225,11.336,.1093;19.6618,8.5113,.3655;18.4251,9.2288,.2833;18.4259,10.6529,.2743;19.6683,11.3613,.271;-.0084,12.7544,-.0203;-1.2085,13.4955,.1122;-1.2297,14.9027,.0254;-.0183,15.6351,-.347;2.4925,12.754,.0808;1.2587,13.4439,-.283;1.2803,14.9208,-.3691;2.4904,15.6246,.0717;4.912,12.7513,.3277;3.6901,13.4654,.2347;3.6836,14.9019,.245;4.9139,15.6021,.3423;7.3716,12.7378,.375;6.1476,13.4563,.4056;6.1524,14.8758,.3708;7.3796,15.5499,.2437;9.8455,12.7228,.2597;8.5986,13.4433,.3174;8.5828,14.8463,.2131;9.8049,15.5695,-.1708;12.2928,12.7388,.2787;11.0634,13.4147,.2428;11.092,14.8269,-.106;12.3334,15.5647,.0339;14.7283,12.7766,.1874;13.5258,13.4676,.2858;13.5205,14.9037,.2359;14.7689,15.6347,.3055;17.2492,12.7783,-.0902;15.9614,13.5283,-.0211;15.9943,14.945,.3164;17.2172,15.6239,.3738;19.6789,12.785,.2315;18.4757,13.5064,.2038;18.4591,14.9035,.2897;19.6886,15.6125,.2328;.0005,17.0999,-.1294;-1.229,17.7671,.2742;-1.215,19.1782,.311;.0224,19.873,.2194;2.4734,17.0265,.2223;1.2677,17.7702,.1456;1.2644,19.1524,.2428;2.5043,19.8665,.2573;4.903,17.0046,.3133;3.704,17.7297,.3525;3.7184,19.1577,.3041;4.946,19.8777,.2003;7.4001,16.9784,-.0896;6.1224,17.7315,-.013;6.164,19.1778,.1615;7.384,19.8534,.0947;9.85,17.029,.0017;8.6444,17.7317,.0735;8.6304,19.1307,.0962;9.8602,19.8333,.1215;12.3051,16.9854,-.2941;11.0599,17.7173,-.0585;11.0805,19.12,.0675;12.3119,19.8477,.0973;14.7899,17.0324,.2301;13.5876,17.7427,-.183;13.545,19.1807,.0361;14.7574,19.8768,.0367;17.2253,17.0418,.4344;15.9988,17.7477,.3292;16.0071,19.1636,.1342;17.2188,19.8405,.0831;19.6868,17.049,.3332;18.4546,17.756,.4229;18.4475,19.1667,.2963;19.6752,19.8883,.2386;-.1266,16.5241,-1.4839;6.68,17.3098,-1.3084;13.052,17.3474,-1.489;1.3902,14.1234,-1.5753;10.4177,15.094,-1.3985;16.5883,13.23,-1.308;1.1587,9.7788,-1.3555;6.8992,8.8865,-1.5736;13.5158,9.8986,-1.4727;4.1127,8.7519,-1.5426;10.4331,8.7236,-1.4857;17.8874,6.7643,-1.2986;-1.768,2.6152,-1.5586;5.4946,2.636,-1.5111;13.9522,2.6376,-1.343;1.2943,1.4822,-1.4247;8.772,1.5201,-1.4024;16.5933,.257,-1.594;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="139">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.415814817968e-2" y3="-1.594353975550e-2" z3="3.035089470943e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187071058671e0" y3="6.940854498967e-1" z3="-8.107416270800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151433502117e0" y3="2.138678342799e0" z3="-3.380187394197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.384610123354e-2" y3="2.890469806837e0" z3="5.942986609238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517568843054e0" y3="-5.097709806454e-3" z3="7.166075610185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272556713526e0" y3="6.819597042602e-1" z3="-2.224363823265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279483369723e0" y3="2.192655862938e0" z3="-1.375294422304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516933181852e0" y3="2.868298449692e0" z3="1.817322407578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952916835178e0" y3="1.779115898907e-2" z3="3.296519748399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711505882982e0" y3="7.213700584564e-1" z3="-4.250487379305e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688042079308e0" y3="2.143719646368e0" z3="1.790097956499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905471485781e0" y3="2.892750121977e0" z3="-1.946767076638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378899944019e0" y3="-1.267175298316e-2" z3="-5.070863842154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181916259035e0" y3="6.906260809372e-1" z3="-1.290538747499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208324249408e0" y3="2.144336878040e0" z3="-3.583018980647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402927154387e0" y3="2.877507074289e0" z3="2.546663243754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882792702475e0" y3="-1.636255732917e-2" z3="1.079849447639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651556516604e0" y3="6.862731414880e-1" z3="-2.270834343527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662356502278e0" y3="2.191784503501e0" z3="-9.407146421377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866815123646e0" y3="2.853455531493e0" z3="3.702175913614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230279867938e1" y3="-1.095278450953e-2" z3="2.044720063254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106802875678e1" y3="7.017941281179e-1" z3="2.185237690641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106744876000e1" y3="2.138811283618e0" z3="3.598322852665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227638856305e1" y3="2.861123183231e0" z3="4.055040194873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472032113991e1" y3="1.557830616518e-2" z3="-4.727566962503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351671483481e1" y3="6.930333843448e-1" z3="9.841916399654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347291480826e1" y3="2.151964051923e0" z3="-4.948352144423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474570037911e1" y3="2.903491077431e0" z3="-1.161419666588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724694438723e1" y3="-2.846863529318e-2" z3="-3.277377605900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594209159163e1" y3="7.389404565845e-1" z3="-3.951061049759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599570419874e1" y3="2.168565871240e0" z3="-1.329686125366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719539518524e1" y3="2.834902177721e0" z3="-6.540651827647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969703148488e1" y3="2.403589363118e-2" z3="2.287738008413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847011403597e1" y3="7.384165287392e-1" z3="-1.261329487060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842814563558e1" y3="2.115996642569e0" z3="-1.476342824649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966194191022e1" y3="2.877011761715e0" z3="-2.911210744037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.488755678035e-2" y3="4.245020584847e0" z3="3.235809934939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235190460800e0" y3="4.956780190552e0" z3="3.426284619424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231710640152e0" y3="6.382576741863e0" z3="5.010651137288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.126007115099e-3" y3="7.092433987987e0" z3="5.374930082698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496830437758e0" y3="4.274040173077e0" z3="3.813107094371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255327122793e0" y3="4.977180741704e0" z3="4.580872098906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242343977267e0" y3="6.375767888535e0" z3="5.177232303726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475688626791e0" y3="7.110706728203e0" z3="3.906720453966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936526076443e0" y3="4.286713610321e0" z3="2.125032434938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720662983294e0" y3="4.979872331983e0" z3="3.861842774983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730126626179e0" y3="6.401842291602e0" z3="3.297790940946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926820163835e0" y3="7.071078741267e0" z3="7.820579366998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388632595860e0" y3="4.239801027119e0" z3="2.530231881306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152369859224e0" y3="4.962481813397e0" z3="2.486812697891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164663422950e0" y3="6.383421665828e0" z3="1.689849603167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390149676625e0" y3="7.049984930759e0" z3="6.989381722014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846807384790e0" y3="4.254224076332e0" z3="5.447316335550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615412014589e0" y3="4.953908259196e0" z3="4.293893618230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608826430398e0" y3="6.359800434165e0" z3="2.982061854136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849081752339e0" y3="7.050599007226e0" z3="2.623129805764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229804674108e1" y3="4.255766175742e0" z3="5.526271006729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107385068666e1" y3="4.970433058911e0" z3="6.325395953133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105502049717e1" y3="6.390820421843e0" z3="4.942918933241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230264124619e1" y3="7.116529188144e0" z3="4.068078333799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475688407314e1" y3="4.304669639957e0" z3="2.781879819356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354641716694e1" y3="4.984003918435e0" z3="4.855261695157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354166740346e1" y3="6.398122445977e0" z3="4.921009811625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476959709604e1" y3="7.096182955101e0" z3="3.486804069399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721998582046e1" y3="4.267417373154e0" z3="6.490634183770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598629776659e1" y3="4.986915004436e0" z3="2.036360187347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597590523490e1" y3="6.387158958662e0" z3="2.349758252918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718671729275e1" y3="7.125328850899e0" z3="-7.636880519289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967808297264e1" y3="4.272198548527e0" z3="1.294987536202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843651081742e1" y3="4.936542927912e0" z3="1.428503550540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848290840455e1" y3="6.380969577333e0" z3="-2.173851557985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968598402037e1" y3="7.105572251247e0" z3="3.504886836463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.763602846448e-2" y3="8.489948952362e0" z3="3.855989434085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227265177678e0" y3="9.219760585530e0" z3="3.633254391773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231685710661e0" y3="1.065268842794e1" z3="2.481275918662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348661736887e-2" y3="1.137483380817e1" z3="6.268009497856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453458887894e0" y3="8.474907356439e0" z3="1.979962901719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200072092996e0" y3="9.167969231669e0" z3="6.519667857979e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219650176635e0" y3="1.064221092285e1" z3="-1.938209135078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489571305655e0" y3="1.135865855442e1" z3="1.598690510571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900052175507e0" y3="8.464350252397e0" z3="-3.582819025438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633665655833e0" y3="9.211048815470e0" z3="-2.382922494336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686849524842e0" y3="1.065615218729e1" z3="4.930526279388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914183815024e0" y3="1.133902919454e1" z3="1.596849154222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415277652858e0" y3="8.476058039260e0" z3="-2.455061586956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157349819017e0" y3="9.242265736565e0" z3="-3.838299506822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151927113935e0" y3="1.064910776425e1" z3="3.576123733314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361257607385e0" y3="1.131467778893e1" z3="2.155992151621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837276492699e0" y3="8.452876181183e0" z3="-1.603751343158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622226642517e0" y3="9.220048830305e0" z3="4.359598370603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610837387367e0" y3="1.059044725982e1" z3="1.519263351049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854461892861e0" y3="1.131103216709e1" z3="1.784163377384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232043470023e1" y3="8.450636018971e0" z3="4.501578929809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110936680305e1" y3="9.196028589808e0" z3="-2.893870929301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107968686015e1" y3="1.064274251895e1" z3="-1.323244507367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228162863430e1" y3="1.134568864507e1" z3="6.760720225051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479430747440e1" y3="8.491920657758e0" z3="8.077344320277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355378661722e1" y3="9.124150267137e0" z3="-2.565584529612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353280168077e1" y3="1.069036850633e1" z3="-2.748269074678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477005161639e1" y3="1.137928264053e1" z3="3.313178083892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721266932883e1" y3="8.557330942143e0" z3="1.655736685892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598403206348e1" y3="9.235398154642e0" z3="6.825193067310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598467371725e1" y3="1.066432023991e1" z3="1.328176053383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722248392387e1" y3="1.133598940767e1" z3="1.092598707593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966176085478e1" y3="8.511287248934e0" z3="3.655472765306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842506209193e1" y3="9.228755717861e0" z3="2.832776448624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842587534224e1" y3="1.065285070987e1" z3="2.742856713910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966834783783e1" y3="1.136130110658e1" z3="2.709738014473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.397966751631e-3" y3="1.275439094631e1" z3="-2.026343631367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208545997552e0" y3="1.349547873437e1" z3="1.122290529933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229704863252e0" y3="1.490268351500e1" z3="2.541259805060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.831981047583e-2" y3="1.563511015874e1" z3="-3.470243724228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492457131966e0" y3="1.275403232706e1" z3="8.084807984249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258701237520e0" y3="1.344387985593e1" z3="-2.830105258824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280302953337e0" y3="1.492076358757e1" z3="-3.691139049862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490430269185e0" y3="1.562457191471e1" z3="7.171763945637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912032042864e0" y3="1.275125875879e1" z3="3.276613288030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690124901979e0" y3="1.346537054683e1" z3="2.346894740202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683592717721e0" y3="1.490189853892e1" z3="2.449819822658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913935133020e0" y3="1.560208759895e1" z3="3.422607550253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371622971955e0" y3="1.273783780946e1" z3="3.750138886632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147635178178e0" y3="1.345625240791e1" z3="4.055838934722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152420590644e0" y3="1.487576278779e1" z3="3.707580508407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379590726303e0" y3="1.554990614517e1" z3="2.437218334515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845483554024e0" y3="1.272280469576e1" z3="2.596658371883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598570017980e0" y3="1.344325115697e1" z3="3.174073403920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582822232727e0" y3="1.484628590513e1" z3="2.131237705155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804902340681e0" y3="1.556949198720e1" z3="-1.707965730207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229275729070e1" y3="1.273877590182e1" z3="2.787331152831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106339806708e1" y3="1.341468460663e1" z3="2.428102743388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109203366382e1" y3="1.482692404527e1" z3="-1.059705519464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233339970165e1" y3="1.556471463868e1" z3="3.389013472095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472826582718e1" y3="1.277662357371e1" z3="1.874161241240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352575790789e1" y3="1.346759446527e1" z3="2.858035820768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352045115649e1" y3="1.490367955098e1" z3="2.359041071281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476894930142e1" y3="1.563468984681e1" z3="3.054994316925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724920022525e1" y3="1.277827382546e1" z3="-9.019773112044e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596143968783e1" y3="1.352831556227e1" z3="-2.110343804718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599432468029e1" y3="1.494503955176e1" z3="3.163554771789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721723891881e1" y3="1.562394626863e1" z3="3.737767781802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967888226538e1" y3="1.278499766451e1" z3="2.315416110426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847567589504e1" y3="1.350638315045e1" z3="2.038440101738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845910594545e1" y3="1.490353803127e1" z3="2.896731016530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968860452616e1" y3="1.561249712483e1" z3="2.328044642202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.268325106361e-4" y3="1.709994369653e1" z3="-1.293850181832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229048853743e0" y3="1.776708154630e1" z3="2.742192523494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215027838207e0" y3="1.917819328935e1" z3="3.110245709698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.242761994378e-2" y3="1.987297774008e1" z3="2.194104268278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473446796736e0" y3="1.702649400315e1" z3="2.223097412969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267675687839e0" y3="1.777015827080e1" z3="1.455622031236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264428731319e0" y3="1.915235972822e1" z3="2.427748616181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504341010349e0" y3="1.986649204750e1" z3="2.572762127842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902987391332e0" y3="1.700463535681e1" z3="3.133284776237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704028376864e0" y3="1.772973986446e1" z3="3.524620584913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718418389267e0" y3="1.915771405702e1" z3="3.041458099847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946012697036e0" y3="1.987770338028e1" z3="2.003098718664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400098629623e0" y3="1.697835882323e1" z3="-8.961403826277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122383144567e0" y3="1.773154431511e1" z3="-1.298581736145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164013304115e0" y3="1.917779554039e1" z3="1.614710969897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383975130659e0" y3="1.985338254347e1" z3="9.465654664545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849960982798e0" y3="1.702896201085e1" z3="1.676685640304e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644421643583e0" y3="1.773170596002e1" z3="7.348978766376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630352108654e0" y3="1.913065241014e1" z3="9.615447333411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860205019511e0" y3="1.983330785123e1" z3="1.214923036232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230505323219e1" y3="1.698539168983e1" z3="-2.941007032430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105990681443e1" y3="1.771725907627e1" z3="-5.846689581195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108047296840e1" y3="1.912000620931e1" z3="6.747338316437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231187323236e1" y3="1.984770940932e1" z3="9.733732343183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478991578921e1" y3="1.703244445458e1" z3="2.301204541453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358759913887e1" y3="1.774271403267e1" z3="-1.829811970884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354496961732e1" y3="1.918066606978e1" z3="3.606348273189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475739178070e1" y3="1.987676725641e1" z3="3.668123897677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722529455810e1" y3="1.704177260463e1" z3="4.344395503442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599880278297e1" y3="1.774766032822e1" z3="3.292050076200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600709418801e1" y3="1.916359325546e1" z3="1.342357198056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875081940e1" y3="1.984050264421e1" z3="8.306336149188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968684821073e1" y3="1.704895461016e1" z3="3.332189148194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845457609012e1" y3="1.775597225123e1" z3="4.228886224423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844753287391e1" y3="1.916667690681e1" z3="2.962888139029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967515408304e1" y3="1.988829725153e1" z3="2.386300244128e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.265923265584e-1" y3="1.652413737392e1" z3="-1.483922070873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679992552632e0" y3="1.730976767409e1" z3="-1.308372129208e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305203535979e1" y3="1.734736005712e1" z3="-1.488991073209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390245148339e0" y3="1.412341953577e1" z3="-1.575324744073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041769238195e1" y3="1.509395639523e1" z3="-1.398454370387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658826124298e1" y3="1.323004142450e1" z3="-1.307972756595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.158743301013e0" y3="9.778835846343e0" z3="-1.355458937910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899211179962e0" y3="8.886520174298e0" z3="-1.573566766712e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351579489108e1" y3="9.898639303904e0" z3="-1.472741419391e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112700583908e0" y3="8.751922570975e0" z3="-1.542620199926e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043312164395e1" y3="8.723566714413e0" z3="-1.485657196586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788736330373e1" y3="6.764322939665e0" z3="-1.298566302315e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768021583000e0" y3="2.615240024484e0" z3="-1.558577375551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494623399705e0" y3="2.636021004623e0" z3="-1.511134278188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395224614678e1" y3="2.637638285697e0" z3="-1.343022771456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294274258188e0" y3="1.482236556367e0" z3="-1.424695956072e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772042954041e0" y3="1.520092706521e0" z3="-1.402392256360e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659327484358e1" y3="2.569680179341e-1" z3="-1.594035260911e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0142,-.0159,.0304;-1.1871,.6941,-.0811;-1.1514,2.1387,-.338;.0338,2.8905,.0594;2.5176,-.0051,.0717;1.2726,.682,-.2224;1.2795,2.1927,-.1375;2.5169,2.8683,.1817;4.9529,.0178,.033;3.7115,.7214,-.0004;3.688,2.1437,.0179;4.9055,2.8928,-.1947;7.3789,-.0127,-.0507;6.1819,.6906,-.1291;6.2083,2.1443,-.3583;7.4029,2.8775,.0255;9.8828,-.0164,.108;8.6516,.6863,-.2271;8.6624,2.1918,-.0941;9.8668,2.8535,.3702;12.3028,-.011,.2045;11.068,.7018,.2185;11.0674,2.1388,.3598;12.2764,2.8611,.4055;14.7203,.0156,-.0473;13.5167,.693,.0984;13.4729,2.152,-.0495;14.7457,2.9035,-.1161;17.2469,-.0285,-.3277;15.9421,.7389,-.3951;15.9957,2.1686,-.133;17.1954,2.8349,-.0654;19.697,.024,.0229;18.4701,.7384,-.1261;18.4281,2.116,-.1476;19.6619,2.877,-.2911;.0149,4.245,.3236;-1.2352,4.9568,.3426;-1.2317,6.3826,.5011;-.0021,7.0924,.5375;2.4968,4.274,.3813;1.2553,4.9772,.4581;1.2423,6.3758,.5177;2.4757,7.1107,.3907;4.9365,4.2867,.2125;3.7207,4.9799,.3862;3.7301,6.4018,.3298;4.9268,7.0711,.0782;7.3886,4.2398,.253;6.1524,4.9625,.2487;6.1647,6.3834,.169;7.3901,7.05,.0699;9.8468,4.2542,.5447;8.6154,4.9539,.4294;8.6088,6.3598,.2982;9.8491,7.0506,.2623;12.298,4.2558,.5526;11.0739,4.9704,.6325;11.055,6.3908,.4943;12.3026,7.1165,.4068;14.7569,4.3047,.2782;13.5464,4.984,.4855;13.5417,6.3981,.4921;14.7696,7.0962,.3487;17.22,4.2674,.0649;15.9863,4.9869,.2036;15.9759,6.3872,.235;17.1867,7.1253,-.0764;19.6781,4.2722,.1295;18.4365,4.9365,.1429;18.4829,6.381,-.0217;19.686,7.1056,.3505;-.0276,8.4899,.3856;-1.2273,9.2198,.3633;-1.2317,10.6527,.2481;-.0235,11.3748,.0627;2.4535,8.4749,.198;1.2001,9.168,.0065;1.2197,10.6422,-.1938;2.4896,11.3587,.016;4.9001,8.4644,-.3583;3.6337,9.211,-.2383;3.6868,10.6562,.0049;4.9142,11.339,.1597;7.4153,8.4761,-.2455;6.1573,9.2423,-.3838;6.1519,10.6491,.0358;7.3613,11.3147,.2156;9.8373,8.4529,-.1604;8.6222,9.22,.0436;8.6108,10.5904,.1519;9.8545,11.311,.1784;12.3204,8.4506,.045;11.1094,9.196,-.2894;11.0797,10.6427,-.0132;12.2816,11.3457,.0676;14.7943,8.4919,.0808;13.5538,9.1242,-.2566;13.5328,10.6904,-.2748;14.7701,11.3793,.0033;17.2127,8.5573,.1656;15.984,9.2354,.0683;15.9847,10.6643,.0133;17.2225,11.336,.1093;19.6618,8.5113,.3655;18.4251,9.2288,.2833;18.4259,10.6529,.2743;19.6683,11.3613,.271;-.0084,12.7544,-.0203;-1.2085,13.4955,.1122;-1.2297,14.9027,.0254;-.0183,15.6351,-.347;2.4925,12.754,.0808;1.2587,13.4439,-.283;1.2803,14.9208,-.3691;2.4904,15.6246,.0717;4.912,12.7513,.3277;3.6901,13.4654,.2347;3.6836,14.9019,.245;4.9139,15.6021,.3423;7.3716,12.7378,.375;6.1476,13.4563,.4056;6.1524,14.8758,.3708;7.3796,15.5499,.2437;9.8455,12.7228,.2597;8.5986,13.4433,.3174;8.5828,14.8463,.2131;9.8049,15.5695,-.1708;12.2928,12.7388,.2787;11.0634,13.4147,.2428;11.092,14.8269,-.106;12.3334,15.5647,.0339;14.7283,12.7766,.1874;13.5258,13.4676,.2858;13.5205,14.9037,.2359;14.7689,15.6347,.3055;17.2492,12.7783,-.0902;15.9614,13.5283,-.0211;15.9943,14.945,.3164;17.2172,15.6239,.3738;19.6789,12.785,.2315;18.4757,13.5064,.2038;18.4591,14.9035,.2897;19.6886,15.6125,.2328;.0005,17.0999,-.1294;-1.229,17.7671,.2742;-1.215,19.1782,.311;.0224,19.873,.2194;2.4734,17.0265,.2223;1.2677,17.7702,.1456;1.2644,19.1524,.2428;2.5043,19.8665,.2573;4.903,17.0046,.3133;3.704,17.7297,.3525;3.7184,19.1577,.3041;4.946,19.8777,.2003;7.4001,16.9784,-.0896;6.1224,17.7315,-.013;6.164,19.1778,.1615;7.384,19.8534,.0947;9.85,17.029,.0017;8.6444,17.7317,.0735;8.6304,19.1307,.0962;9.8602,19.8333,.1215;12.3051,16.9854,-.2941;11.0599,17.7173,-.0585;11.0805,19.12,.0675;12.3119,19.8477,.0973;14.7899,17.0324,.2301;13.5876,17.7427,-.183;13.545,19.1807,.0361;14.7574,19.8768,.0367;17.2253,17.0418,.4344;15.9988,17.7477,.3292;16.0071,19.1636,.1342;17.2188,19.8405,.0831;19.6868,17.049,.3332;18.4546,17.756,.4229;18.4475,19.1667,.2963;19.6752,19.8883,.2386;-.1266,16.5241,-1.4839;6.68,17.3098,-1.3084;13.052,17.3474,-1.489;1.3902,14.1234,-1.5753;10.4177,15.094,-1.3985;16.5883,13.23,-1.308;1.1587,9.7788,-1.3555;6.8992,8.8865,-1.5736;13.5158,9.8986,-1.4727;4.1127,8.7519,-1.5426;10.4331,8.7236,-1.4857;17.8874,6.7643,-1.2986;-1.768,2.6152,-1.5586;5.4946,2.636,-1.5111;13.9522,2.6376,-1.343;1.2943,1.4822,-1.4247;8.772,1.5201,-1.4024;16.5933,.257,-1.594;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5964128</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4756877</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0361984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6152907</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5833994</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0050821</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5942117</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5623683</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0211900</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5914512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5827900</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0253245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5905331</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5870405</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0286418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5880742</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292221</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903577</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5888477</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903515</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5892764</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292887</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903176</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5897717</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293076</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.589906</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.037355371147e-4 -5.935897569969e-3 1.057073791998e-2 -1.620695780542e-2 -3.266244306603e-2 -1.536089659707e-2 8.580385910449e-3 1.592817733761e-2 3.382325266988e-3 1.210043927888e-2 -9.562072062184e-4 9.228062671772e-3 9.220535410663e-3 -1.038842796871e-2 1.310941701588e-2 -1.314351105832e-2 -6.218629614498e-3 2.100363787133e-2 -9.913311042280e-3 7.908853127043e-4 -3.542963721226e-2 -6.401010143767e-3 1.238118191222e-2 -2.796059094306e-2 -1.203687521718e-2 -1.323746786090e-2 2.712992884363e-2 -1.201739352737e-2 -1.745543681459e-2 -3.955105390896e-3 2.033050621696e-3 1.215000308815e-2 -7.096363062141e-3 1.948166788035e-2 -3.307361205906e-2 -4.080514907569e-2 2.856600706836e-2 -1.854074626051e-2 9.586266288954e-3 7.148563361288e-3 1.468032013917e-2 6.794922851624e-3 6.796994059718e-3 4.922326848156e-3 -4.710284393963e-3 -2.003396817135e-2 -4.121987423987e-2 2.083223252578e-2 -1.096442215261e-2 -4.589628949210e-3 
-1.044016684948e-2 -4.836571452916e-2 7.763406992320e-3 5.270768886039e-3 5.715621027901e-3 -4.995027923602e-2 7.152199750149e-3 -1.631863362002e-2 9.172311999926e-3 8.690249011199e-3 5.569176656084e-3 -1.840631101127e-2 2.803647086578e-2 -1.842102243225e-2 -1.415765161412e-2 -1.186548692483e-3 -5.693442770690e-2 -8.108437246852e-3 -2.348001868309e-3 6.652288787562e-2 4.297074115442e-2 -1.906190610090e-2 -1.430737774320e-2 -7.241263865565e-3 3.064356526403e-2 3.046688750581e-2 1.701686245439e-2 -2.886384473969e-3 8.177682813905e-3 -1.911955657245e-2 -3.932927675855e-3 -3.463840679642e-2 -2.337573667940e-2 -2.648895500696e-2 1.213629807360e-2 3.467309025669e-2 -2.865538539161e-2 -2.282835821275e-2 4.398711783010e-2 3.489909900057e-3 -1.104354718680e-2 -7.951787539529e-2 -1.695727885336e-2 5.623643383651e-3 4.998952233195e-2 -2.203971587465e-3 9.892710621765e-3 -1.019825441830e-2 -1.604886392388e-2 9.026402219429e-3 4.781088926350e-2 -6.023388350116e-3 9.964154376600e-3 -6.122195568912e-2 5.632181893548e-3 
-4.541271657846e-2 3.107074160554e-2 3.259065972431e-2 -1.338895747275e-2 -1.626489059041e-2 -3.449638461297e-3 -3.368487659508e-4 -3.821528198463e-2 -1.610474940814e-2 -2.257838553112e-4 1.048630799321e-2 -1.537339083723e-3 5.571737722871e-3 -2.176564711234e-2 1.736177108980e-2 -5.464332841262e-3 -1.379070979668e-2 -6.691560101764e-3 -6.938838251940e-3 1.429672643190e-2 1.776154800069e-3 2.098281186284e-2 -3.664131695868e-3 6.936696337801e-4 -1.382406057112e-3 -3.498148458319e-2 2.330890227381e-2 1.640360204080e-2 5.339446435376e-3 -2.607615596689e-2 6.516160960788e-3 5.011193427465e-3 2.605871478228e-2 1.783204185192e-2 2.908910685464e-2 5.388425019029e-3 -1.605730594974e-2 -2.542209298413e-2 7.886957476886e-3 1.102333970928e-2 -2.575623662464e-2 3.557398083630e-4 -3.786403045180e-2 2.678702650609e-2 -2.452552308039e-2 2.004203654869e-3 -7.890862527902e-4 4.513289883522e-3 -2.067353927949e-2 -3.171383786613e-3 9.847501355238e-3 -3.308097768779e-2 4.172821437892e-2 -1.714577694697e-2 3.079138061719e-3 
5.226033934595e-2 1.153191678084e-2 4.304732557900e-2 3.399837315738e-3 1.925187922545e-2 3.535825080866e-2 -2.314934034976e-2 -5.246807048293e-3 -8.975837562501e-3 -9.707794711089e-3 -9.691431094311e-3 -3.206748931229e-2 4.491055281364e-3 -2.790314439104e-2 -1.254615439819e-2 1.479055092852e-2 -5.360008867472e-3 2.423560051432e-2 2.349533021906e-2 7.197858252247e-3 -5.673069937873e-3 -1.402826103466e-2 -4.378623764342e-2 -1.886823617346e-2 8.097053448985e-3 -3.710171065747e-2 -3.657458363569e-2 -2.660644976711e-2 -1.207072106568e-2 2.890938194249e-2 4.199126277500e-2 2.748258322789e-2 2.800001515801e-2 -7.508787368687e-3 3.528446903678e-2 1.692831521956e-2 3.094859383109e-2 -6.836850795651e-3 1.622102221252e-2 -1.914790293264e-2 9.762572107003e-3 -4.456165180199e-2 -1.746415875090e-2 7.980714634310e-3 4.001491545005e-2 -8.160105103366e-3 7.312342470453e-3 -3.390857764045e-2 3.380907489335e-3 1.035236853917e-4 2.906150410721e-2 1.928244461871e-2 8.845983798742e-4 1.418830537989e-2 -1.987313133335e-2 
-1.802312051811e-2 -2.105327930074e-2 2.964730417094e-2 -1.059430811777e-3 -9.790419522450e-4 3.217512380623e-3 1.340933179843e-3 3.071257376222e-2 2.232200899109e-2 -2.233656066611e-3 2.207511127691e-2 2.574501567898e-2 7.761095761042e-3 -2.065094775055e-2 4.006440763635e-2 1.543957582560e-2 3.854777140655e-2 -1.320210539468e-2 -7.651494329507e-3 9.198307028633e-3 7.620521328824e-4 -1.696741429227e-3 -9.141616783878e-3 -1.098171950488e-2 4.180630765459e-3 -9.407131730323e-3 7.982501958660e-4 2.516669481614e-2 -2.416559161683e-2 -2.676762723314e-2 2.783021359196e-2 3.432764788870e-2 3.567379754489e-2 -5.636515242458e-3 -3.794886334639e-2 -4.240432845260e-2 -3.172614856336e-2 3.309275454837e-2 -2.585709742919e-3 2.369858760828e-2 -9.784759037426e-3 -3.368199220945e-2 -2.478592895728e-2 -2.643940240128e-2 -2.591764945331e-2 -1.090351080847e-3 9.576592343737e-3 5.047292669843e-2 -1.695089777178e-2 2.667891915217e-2 -1.128209658634e-2 2.000502165783e-3 -3.958684091560e-2 2.562448813933e-2 1.270542864259e-2 
2.663190551323e-2 1.453401970404e-2 -3.784281395509e-2 5.440943045883e-2 -1.426414956241e-2 -1.705546652539e-2 -9.676974220978e-3 -5.867467816776e-4 -1.205541722365e-2 1.086385293215e-2 -2.007623476869e-2 3.412685659397e-2 -3.820782256353e-2 1.710291238401e-2 -1.508240069235e-3 1.440908822016e-2 -2.404811522519e-2 -8.626834593858e-3 -7.101762040022e-2 8.972051601618e-3 4.727576288630e-2 3.496069602707e-2 1.374293791350e-2 2.226591635519e-2 1.086095883376e-2 2.516989052461e-2 -2.053763048620e-2 5.449878085551e-2 -2.164101945422e-2 -2.769882935069e-2 2.891711685471e-2 -6.672122278818e-3 3.308789117108e-2 1.721343050315e-2 1.967711666370e-2 1.280556397829e-2 -7.014078810815e-3 -1.185654295150e-2 1.203903338785e-2 -3.366728978107e-2 7.519273289753e-2 -6.284259088999e-3 -6.036911135403e-2 -5.975598973531e-3 2.704393734927e-4 7.068703998568e-5 -2.268571535954e-2 1.001678113520e-2 -6.337216680726e-3 1.616606092514e-3 5.627256986614e-3 3.573077691809e-2 1.794518869760e-2 -9.947082511465e-4 1.387993662469e-2 
5.983604641949e-3 -2.524986299672e-2 -1.591226760339e-2 3.804008670294e-2 6.911387002226e-3 4.016667772505e-2 -5.865857357278e-3 2.383000829730e-2 1.042823494746e-2 -8.285992983646e-3 -1.802955397731e-3 3.252217784766e-2 -4.918291474473e-3 -3.166780124893e-3 -1.800862138098e-2 2.207354649440e-2 1.444581622060e-2 -7.131303549369e-3 -1.150657024667e-2 7.096938989810e-2 -2.519179832116e-2 7.030672532813e-3 -1.700851124771e-2 -2.572688005320e-2 5.435843888357e-3 -1.549376325065e-2 -1.370726761196e-2 -3.328027404697e-2 3.905150036388e-3 -4.457911461962e-2 4.619453658554e-2 -1.070445671910e-2 -3.913907213694e-4 1.042995129660e-2 1.880766735171e-2 3.346237615089e-2 1.538302884622e-2 -4.459287244804e-2 8.995142775792e-3 -6.626980764457e-3 -3.002792007958e-2 1.417383930443e-2 -3.632317331098e-2 8.078619170048e-3 -2.823445599917e-2 3.192775801211e-2 2.724098810801e-2 -8.252334580217e-3 4.118070662330e-3 3.745481112024e-3 1.663146800913e-2 -1.880883145490e-2 -1.433701993594e-2 3.673045531500e-2 -3.530434547624e-2 
6.587277479846e-4 8.428519595458e-3 -1.105493041527e-2 -4.341212274564e-3 -3.571419781642e-2 2.674196280957e-2 4.461217772005e-3 4.763621180507e-2 -2.635444308134e-3 1.078211120435e-2 -2.881237619908e-2 1.707024896977e-2 2.392855623918e-3 2.757505460935e-3 1.302365630859e-2 9.226536402655e-3 -4.581929150183e-2 5.191961965936e-3 -1.141117334670e-2 2.697576262337e-2 -1.940751212744e-2 -1.579796313456e-2 -5.744544185461e-3 -3.200209647094e-3 -1.661296556861e-2 1.895936499610e-2 2.048526040636e-2 7.916497673014e-3 9.757083752501e-3 1.602993319804e-2 7.494220340650e-3 -2.864690021776e-2 -2.678833987845e-2 -1.815166897215e-2 -4.852328794883e-2 -1.214733514707e-3 2.940838238453e-2 2.996063560302e-2 3.574584586224e-2 -4.394468515346e-3 4.833980653837e-2 1.735107419499e-2 3.172704055859e-2 -5.264505698201e-2 1.694814195210e-2 1.020598276124e-2 4.822640434852e-2 -2.729224265133e-2 1.969685773363e-2 -5.437200408923e-3 5.851656140769e-3 2.228670582154e-2 3.654910284974e-2 -9.966935148161e-3 -8.925088008638e-3 
-8.700208329531e-2 1.844746712149e-3 3.535095006569e-2 2.569785518752e-2 4.838370344233e-2 -8.186625784728e-3 -3.358633927159e-2 -3.253682174731e-3 2.328070423163e-2 3.412697148740e-2 -2.368486245882e-3 -2.773022979062e-3 -1.520141390164e-2 -3.858531854232e-2 2.258027251112e-3 1.188492553174e-2 2.982682501857e-2 -3.234547966181e-3 3.078506050007e-2 -2.356381453948e-2 -6.585980049621e-3 1.928075218275e-2 2.777742675489e-2 -6.117959088419e-3 -2.079946341887e-2 2.960409863936e-3 -4.868212424450e-3 4.602789337936e-3 3.894770274273e-2 5.689406953359e-3 5.458244163738e-3 1.430129984267e-2 -5.664099301293e-3 -1.956268042180e-2 4.306800938960e-3 -7.101808056738e-3 5.296066649315e-4 -2.887315975488e-2 -1.763515462661e-3 -4.079174891311e-2 -3.502320734025e-2 1.933679220512e-2 2.363169725574e-2 3.248856538715e-2 9.602410089546e-3 -2.012513639068e-2 -5.777854535839e-3 2.332043907774e-2 -3.777328607233e-2 3.613918700727e-2 -1.728981611704e-2 -6.851747148057e-3 -9.251247958733e-3 -5.842189326920e-3 2.116626962687e-2 
5.448250947271e-3 1.151230230706e-2 -3.408917438312e-3 -3.151856455429e-2 1.556349807760e-2 1.977128175793e-2 3.697996543319e-2 3.331041191192e-2 4.123399598470e-2 -2.495009101505e-3 1.528979962161e-2 1.214557137879e-2 1.594573558882e-2 3.245817991517e-2 6.729273468585e-2 -2.529682570719e-2 3.606505665121e-3 7.510929307145e-3 -2.395321246312e-2 -3.450189879893e-2 -7.642060152981e-3 -6.604632112331e-3 6.565043228786e-3 -5.776493805426e-4 1.165701936709e-2 1.019020201356e-3 -2.137006510705e-2 3.295271584799e-2 -1.499629860150e-2 -8.065278574465e-3 -1.433562496036e-2 -2.548191175059e-2 -7.592550142659e-2 -5.466493208960e-2 -2.388148489056e-2 -1.894793438665e-2 -9.585604622829e-3 1.530222387529e-2 1.643550435055e-2 7.530003739582e-3 4.652327919294e-3 -8.818394621991e-3 1.243873213210e-3 -1.236755168449e-2 2.615644268873e-2 3.174013649800e-2 -1.116340427809e-2 -9.553497719926e-3 -2.595922783526e-2 -1.294975758200e-2 9.983915797009e-3 5.720605176891e-3 3.159658547802e-2 -4.460600115576e-3 -3.703142588392e-2 
-3.592064436149e-2 -1.284506123691e-2 -1.235289966069e-2 2.269037222062e-2 9.195904376002e-3 1.165592521289e-2 -2.214064863041e-2 2.046862468273e-2 2.348425932409e-2 2.866299935346e-2 1.869423264169e-2 -1.045127782161e-2 1.714246698370e-3 -1.266239097073e-2 -1.492116917818e-2 -1.389376433462e-2 -4.067087583169e-3 -1.598361323514e-2 -1.357086349520e-2 2.478557987029e-2 -1.293963237884e-2 -1.082300511172e-2 -3.531145184918e-3 -2.282227517428e-2 -5.607249262020e-2 -6.802298241562e-3 -1.100939327466e-2 3.202855670456e-2 -7.433528507483e-3 1.658664713203e-4 -9.221167377031e-3 -3.707971223371e-3 -3.870299886205e-3 -3.712537593354e-2 5.614028630872e-2 -4.225081415413e-3 2.353516613607e-2 1.285021048296e-2 2.378739093522e-3 1.592587694766e-2 -4.027485700501e-3 2.612632487551e-2 -2.825952316658e-2 -4.571519009231e-3 1.807056963651e-2 -2.143692788921e-3 -9.206328274667e-3 -8.348493549153e-3 -1.513583278556e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">4.357024297143e-2 8.037902062829e-2 7.721830241571e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.700208329531e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.357152391085e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.700208329531e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016921534009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950132889325e-1 5.088695490625e-1 4.628826267160e-1 7.540893654803e-1 4.554398296954e-1 5.029622057498e-1 1.854821480910e-1 4.883472033166e-1 4.908910552867e-2 3.232089248001e-2 5.767181199909e-3 3.095142984612e-2 4.570670791036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021716450002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013204479066e-1 5.044721240151e-1 4.680431048218e-1 7.624352691199e-1 4.572028975318e-1 4.739220493805e-1 1.832832823677e-1 5.086207351260e-1 4.628997854744e-2 2.659368701956e-2 5.574807217220e-3 3.514202156997e-2 4.881604537880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988306293681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886545456223e-1 5.864543548892e-1 3.917555092588e-1 5.777532260916e-1 4.011097401356e-1 5.376679175893e-1 3.059079774617e-1 5.101907658346e-1 4.942590282452e-2 6.440734077157e-2 6.275648961350e-2 5.645937641628e-2 5.576314717164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033940197049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152172876914e-1 4.990379704002e-1 4.681276860198e-1 7.551336309666e-1 4.923670131977e-1 4.958593449782e-1 1.930538130292e-1 4.557988118778e-1 4.814969027031e-2 2.890162572742e-2 1.201178839672e-2 2.550839105157e-2 4.477314344256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013186007691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946853869524e-1 5.094168577829e-1 4.520538739522e-1 7.585768275613e-1 4.587087208292e-1 5.053557572209e-1 1.862950214489e-1 4.873845831390e-1 4.774066103138e-2 3.124451739740e-2 5.944106022844e-3 2.917270999456e-2 4.660698435780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996486472892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981724890225e-1 5.822669591096e-1 3.972721314257e-1 5.950143918470e-1 3.960676177534e-1 4.923664736839e-1 2.929267257968e-1 5.564454350557e-1 5.705438046375e-2 5.744847594223e-2 5.932923248210e-2 6.228630797651e-2 4.983585233245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981792215545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974041231856e-1 5.845171881810e-1 3.991304746546e-1 5.802499399127e-1 3.874055359359e-1 5.013543984126e-1 2.865687074346e-1 5.640188141041e-1 5.277994449111e-2 4.898505138268e-2 6.540761244929e-2 6.418210257319e-2 4.978832282748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018556858635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896354788740e-1 5.110055631873e-1 4.586167757652e-1 7.620180869572e-1 4.618834622200e-1 4.963767216669e-1 1.900596774789e-1 4.849741079756e-1 4.771117592234e-2 3.187311363964e-2 6.876023849540e-3 3.054642113992e-2 4.698024995889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989080482019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793422203057e-1 5.181346208388e-1 4.550457713345e-1 7.507414322601e-1 4.334226978410e-1 4.979025947739e-1 1.810346506197e-1 5.108496791125e-1 4.719788054011e-2 3.095121390084e-2 3.698408648046e-3 3.407338861161e-2 4.668592323191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998225214621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754113517800e-1 5.206901660758e-1 4.429250730211e-1 7.516891243135e-1 4.518941675458e-1 5.044958126600e-1 1.803471315222e-1 5.027772342205e-1 4.668317448264e-2 3.513003676440e-2 3.339153153612e-3 3.427988402174e-2 4.856290505972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008197937915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942030913176e-1 5.105413108998e-1 4.288935381191e-1 7.440661378065e-1 4.729703161888e-1 5.163890719013e-1 1.907813106629e-1 4.844161814137e-1 4.641881014307e-2 3.489337220180e-2 7.037495626897e-3 2.847411593644e-2 4.911318569658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973150164429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925772563737e-1 5.847754551276e-1 4.037006431730e-1 5.655354110018e-1 3.874977335182e-1 5.422771360539e-1 2.979556899214e-1 5.214338603673e-1 4.900368039496e-2 5.748466184760e-2 6.959598760321e-2 5.100372491836e-2 5.030892412741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019430653095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984011144897e-1 5.061486027072e-1 4.625400574838e-1 7.693971024040e-1 4.524849877659e-1 4.984152992424e-1 1.789482655207e-1 4.914587432316e-1 4.827815245209e-2 3.188596792046e-2 4.170216842685e-3 3.045528941935e-2 4.684685361494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019322524252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999611481948e-1 5.054965318252e-1 4.664775371615e-1 7.584904043437e-1 4.610703454883e-1 4.743570039246e-1 1.841254849994e-1 5.074942030903e-1 4.520397196221e-2 2.717006409462e-2 5.175026516139e-3 3.557947354428e-2 4.872132910686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995968218381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919851939521e-1 5.829462676996e-1 3.950921271444e-1 5.984491626480e-1 4.061133013501e-1 5.327466631480e-1 3.016826378501e-1 4.983869828427e-1 5.115907749375e-2 6.255605767312e-2 5.746962136685e-2 5.972752023889e-2 5.765360497337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033319350212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153354613835e-1 4.984140431867e-1 4.665099262722e-1 7.579675150742e-1 4.765638730936e-1 4.967545793830e-1 1.950657414564e-1 4.663406313979e-1 4.801184764032e-2 2.974756445539e-2 1.058424274912e-2 2.589087314476e-2 4.613305097510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012903055552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949694009742e-1 5.100280111979e-1 4.538034300868e-1 7.556501232320e-1 4.672836638229e-1 5.054005955138e-1 1.842461071800e-1 4.804076977264e-1 4.732472455309e-2 3.296537928293e-2 5.736618546339e-3 2.846365070199e-2 4.662365273352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992686590370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969822208999e-1 5.828850608599e-1 3.887589712889e-1 6.018961154304e-1 3.966068839942e-1 4.968011904301e-1 2.910292511253e-1 5.531301766577e-1 5.828763571756e-2 5.877094355719e-2 5.653947579852e-2 6.068815500812e-2 5.031050960204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978955583398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959452651333e-1 5.840813090741e-1 4.095465299159e-1 5.639901870493e-1 3.935623475363e-1 4.968759914494e-1 2.974925200267e-1 5.574935010189e-1 5.110956428328e-2 4.678379900202e-2 6.907000605737e-2 6.451587675369e-2 4.848868609807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012936651020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912390273092e-1 5.107226144123e-1 4.627098024892e-1 7.464453814797e-1 4.668652380520e-1 4.965889745725e-1 1.986469450984e-1 4.780771448317e-1 4.760115650803e-2 3.058502150933e-2 8.552075160143e-3 2.918522807440e-2 4.571804152286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997930261262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786904123397e-1 5.184662949235e-1 4.475464904575e-1 7.601106271336e-1 4.438957058803e-1 5.065455103483e-1 1.746172178427e-1 5.038580025992e-1 4.802094374260e-2 3.237556839294e-2 2.021428924938e-3 3.484402629574e-2 4.693803238088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999995884345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825156111240e-1 5.163328810527e-1 4.453111929714e-1 7.543614048582e-1 4.511018586260e-1 4.989126848627e-1 1.801905966826e-1 5.055270146990e-1 4.557861083057e-2 3.329538849364e-2 3.309658342846e-3 3.483472316755e-2 4.872425863397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994341773874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782269523545e-1 5.194929861230e-1 4.391135052757e-1 7.475844968487e-1 4.480292981890e-1 5.044840468459e-1 1.817344599320e-1 5.082475351995e-1 4.546983309658e-2 3.303758264868e-2 3.209772167990e-3 3.557697691152e-2 5.013432828073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016753989391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945034082967e-1 5.100270119024e-1 4.545497716383e-1 7.551721146452e-1 4.895939781550e-1 5.003747072345e-1 1.880579328000e-1 4.645948625163e-1 4.660545362025e-2 3.181482557956e-2 8.273843428081e-3 2.691160707899e-2 4.627447249624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010472083586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970168791740e-1 5.084895314390e-1 4.511852484988e-1 7.402514318414e-1 4.695048181086e-1 5.021576338377e-1 1.929976106702e-1 4.862038859814e-1 4.682566958924e-2 3.401281885023e-2 6.942322403755e-3 2.768011828238e-2 4.720411490968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023969342605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987645709198e-1 5.054944120903e-1 4.644568481036e-1 7.750405539466e-1 4.543883092423e-1 4.786894334966e-1 1.771222147195e-1 5.079179412837e-1 4.661803044704e-2 2.661333237458e-2 4.630737754114e-3 3.508975857057e-2 4.914319965658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984972429705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927573279430e-1 5.882129766351e-1 3.837517634573e-1 5.644040167354e-1 4.219896715700e-1 5.441062569013e-1 2.981585839138e-1 5.091004241780e-1 4.717621265363e-2 6.425633136273e-2 6.725368472863e-2 5.050120092687e-2 5.330397869970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972416845702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888727715936e-1 5.897899731517e-1 4.013117525335e-1 5.917429392589e-1 3.655057314363e-1 5.423173561492e-1 2.836857350376e-1 5.303783539822e-1 5.231052216310e-2 5.362266574895e-2 5.505719759103e-2 6.542153223434e-2 5.240031482125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982234824189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985844080435e-1 5.807560249503e-1 4.011852338573e-1 5.821273831521e-1 4.009389416836e-1 5.367062741440e-1 2.960699810695e-1 5.082213547499e-1 4.979231670306e-2 5.747072747851e-2 6.539357490483e-2 5.363607179474e-2 5.135253165747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992178888210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942258194627e-1 5.815253866818e-1 3.984068909840e-1 5.906640316857e-1 4.029249743856e-1 5.323980261555e-1 3.004123408261e-1 5.063922642830e-1 5.064909243113e-2 6.411508971982e-2 5.978223207506e-2 5.555797374238e-2 5.512476577759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033436599215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160595570610e-1 4.969289802487e-1 4.647467434431e-1 7.793690950235e-1 4.628704493848e-1 4.759456938368e-1 1.748155578214e-1 5.025325639235e-1 4.696613813301e-2 2.673284343612e-2 6.040294305862e-3 3.203172845254e-2 4.839695414431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000854600832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761022304387e-1 5.176572476639e-1 4.469105939159e-1 7.539470888387e-1 4.459599750299e-1 4.982430846768e-1 1.830185469905e-1 5.098122366597e-1 4.637897066004e-2 3.406378437388e-2 2.457738854711e-3 3.793439835173e-2 4.836870437715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994576048766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791416896024e-1 5.173697430203e-1 4.559776307444e-1 7.483405760533e-1 4.370578170420e-1 4.953882312731e-1 1.842335600925e-1 5.107931522089e-1 4.703603696145e-2 3.243595393444e-2 3.996148896569e-3 3.586619438798e-2 4.693931454890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012305743393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926920391344e-1 5.102996149847e-1 4.400113290480e-1 7.560072271518e-1 4.704150645762e-1 5.162533573445e-1 1.846151173567e-1 4.784897611610e-1 4.960675575674e-2 3.501680635025e-2 5.390192619028e-3 2.764492530098e-2 4.586355260843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009902031666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970016557972e-1 5.082275183025e-1 4.432661282451e-1 7.589185079868e-1 4.621734645555e-1 5.140656832307e-1 1.805627891494e-1 4.832180472102e-1 4.980030144601e-2 3.359517983936e-2 4.838469277559e-3 2.868363294070e-2 4.555065368525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974300795864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893888912266e-1 5.867364683236e-1 4.005463736798e-1 5.775594652783e-1 3.816071618078e-1 5.393770582116e-1 2.955677366869e-1 5.252253828242e-1 5.080458141824e-2 5.706639497168e-2 6.372323027060e-2 5.541950392919e-2 5.127854723611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995798232857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810214752165e-1 5.159630234109e-1 4.601769189785e-1 7.515035337325e-1 4.465023793917e-1 4.942482716059e-1 1.865402653410e-1 4.946996371659e-1 4.820915054724e-2 3.464238465800e-2 4.529087388738e-3 3.247435759142e-2 4.528774782872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997369985844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829625838462e-1 5.152706927979e-1 4.485439839055e-1 7.591679984529e-1 4.543140482019e-1 4.949336332657e-1 1.803116172312e-1 4.989337402946e-1 4.642307119061e-2 3.192797216964e-2 4.224548747964e-3 3.355088548603e-2 4.680521025367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000328575890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792896754374e-1 5.181762360776e-1 4.485875494296e-1 7.597118820374e-1 4.576736613922e-1 4.989282042051e-1 1.761704877248e-1 4.969098610793e-1 4.640254503569e-2 3.429917544331e-2 2.637130466843e-3 3.366926289181e-2 4.787290466879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996276329808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824108987870e-1 5.167906935160e-1 4.546125447755e-1 7.622598021033e-1 4.422717257751e-1 4.977056804802e-1 1.730669507118e-1 5.030263052029e-1 4.767585913683e-2 3.508568511764e-2 1.968312346560e-3 3.282135329823e-2 4.658051855645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000691916512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828594450510e-1 5.149030897866e-1 4.509268187527e-1 7.668516038758e-1 4.475331997799e-1 4.941403765614e-1 1.744430650837e-1 5.041746745064e-1 4.606202796284e-2 3.477297775242e-2 2.771009760457e-3 3.349929755404e-2 4.775433008511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998182537654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867533864362e-1 5.140192029973e-1 4.511266914240e-1 7.659598673352e-1 4.522319670733e-1 5.045310265808e-1 1.671686045782e-1 4.927789909753e-1 4.847542954279e-2 3.538104004347e-2 2.404567916942e-3 3.225334768267e-2 4.509841506800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000720158735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870845037856e-1 5.134591154471e-1 4.478433418820e-1 7.704404057353e-1 4.548537226164e-1 5.055359568379e-1 1.678320273195e-1 4.906600530782e-1 4.850816226181e-2 3.558528302696e-2 1.979463254934e-3 3.171095348391e-2 4.522717000563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992466176371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797037873774e-1 5.169511007194e-1 4.523750807821e-1 7.475364180712e-1 4.456141108974e-1 5.024186355705e-1 1.879779371312e-1 4.948892795691e-1 4.885729859463e-2 3.543797033816e-2 3.622605672339e-3 3.155604839168e-2 4.552590325614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013414562831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911436753656e-1 5.105214578070e-1 4.801205159748e-1 7.453629128294e-1 4.403742766630e-1 4.645318967328e-1 1.970939259828e-1 5.221722184921e-1 4.559397937204e-2 2.477996941578e-2 7.818536835671e-3 3.569563517543e-2 4.820556218431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999752669084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779059024301e-1 5.181854129168e-1 4.454475598282e-1 7.603361568987e-1 4.465029032428e-1 5.029103959537e-1 1.764393972309e-1 5.056361423104e-1 4.727474135082e-2 3.345711866976e-2 2.249736221701e-3 3.587618973673e-2 4.753101229304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992893543781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806971485382e-1 5.183338640169e-1 4.487499947752e-1 7.453985660043e-1 4.478074949515e-1 4.990339010012e-1 1.838382427171e-1 5.049755035015e-1 4.695404013071e-2 3.273080702445e-2 4.335342608968e-3 3.282142589685e-2 4.721721261368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015741516592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998233242455e-1 5.048367875276e-1 4.935446036302e-1 7.402764606762e-1 4.487479592083e-1 4.527405484202e-1 2.011853891391e-1 5.134224588011e-1 4.510563625033e-2 2.476653751838e-2 9.410033468150e-3 3.469069523393e-2 4.719108247305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995373927395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759626256987e-1 5.191333388630e-1 4.490310396433e-1 7.425350072368e-1 4.417098120227e-1 5.053972276598e-1 1.913190999157e-1 5.030910923099e-1 4.848645648200e-2 3.538144238607e-2 4.536733759468e-3 3.288166968211e-2 4.590838173550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991619262692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755300932940e-1 5.217456981558e-1 4.410379613153e-1 7.495638706112e-1 4.423537860159e-1 5.057367638013e-1 1.783732440630e-1 5.122101368914e-1 4.775063792908e-2 3.273051636007e-2 2.582268129138e-3 3.391435734538e-2 4.808992878024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998304521649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757935332725e-1 5.199881267457e-1 4.504528590296e-1 7.502068483471e-1 4.377692702799e-1 5.007088020411e-1 1.797457722901e-1 5.145309917875e-1 4.719724408489e-2 3.226602985095e-2 2.698092675020e-3 3.888855321145e-2 4.805839803341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025821054976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065249892844e-1 4.999200298799e-1 4.812390382551e-1 7.716949993788e-1 4.532174325615e-1 4.628799305367e-1 1.813427051594e-1 5.069722472111e-1 4.570137831638e-2 2.617815980087e-2 7.323723702349e-3 3.521384143681e-2 4.761257945304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996700699915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794884456698e-1 5.179423703507e-1 4.494073519530e-1 7.576386485666e-1 4.477388578149e-1 4.997434600127e-1 1.794640321053e-1 5.021422091397e-1 4.680662300497e-2 3.392847521606e-2 2.817002583562e-3 3.227906018622e-2 4.730416331174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995388592526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828367036674e-1 5.164815217251e-1 4.476625449674e-1 7.585887617005e-1 4.481971784396e-1 5.023070660839e-1 1.768125173920e-1 5.001948924532e-1 4.764699155297e-2 3.348501376118e-2 3.259522434461e-3 3.138745276046e-2 4.652842558811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003314426952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846143539744e-1 5.147949573991e-1 4.547462392584e-1 7.514710171678e-1 4.468755262791e-1 4.993983688505e-1 1.793223278974e-1 5.036529521500e-1 4.815590095636e-2 3.303049225967e-2 3.739710380597e-3 3.694727251443e-2 4.656530786453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022042643019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043372579685e-1 5.028366713072e-1 4.913242384013e-1 7.534975742378e-1 4.544301054925e-1 4.548309621469e-1 1.923161766241e-1 5.078687734842e-1 4.493562750066e-2 2.449523398577e-2 8.882282989503e-3 3.500196524735e-2 4.728577363348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911784128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822031138478e-1 5.163195743206e-1 4.523865291584e-1 7.551002153067e-1 4.462225284106e-1 5.007568791804e-1 1.790533013137e-1 4.986080098092e-1 4.810789013132e-2 3.462465986509e-2 3.240765745567e-3 3.214116316576e-2 4.614715387321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995678292393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835614505676e-1 5.166175639336e-1 4.511161272252e-1 7.647489583674e-1 4.537335013658e-1 4.964140052705e-1 1.695215708890e-1 4.987246149144e-1 4.667640220891e-2 3.262109318333e-2 2.166847880117e-3 3.235697434432e-2 4.741918224276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993432498785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803087550721e-1 5.179821954027e-1 4.523961413887e-1 7.523568194983e-1 4.504026141289e-1 4.937796232879e-1 1.812816278838e-1 5.013104934634e-1 4.720628653680e-2 3.201141513191e-2 4.261472190845e-3 3.363361590028e-2 4.650143889954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995545730345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803850421314e-1 5.164705774369e-1 4.670318777200e-1 7.460559982911e-1 4.468158090502e-1 4.853073249983e-1 1.914472342478e-1 4.959756806518e-1 4.765259970387e-2 3.352647922013e-2 6.332407996936e-3 3.332698806892e-2 4.521771082780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012483394070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920106264561e-1 5.101842762790e-1 4.804709096236e-1 7.529676263824e-1 4.513938673462e-1 4.620233718192e-1 1.908124876708e-1 5.119673086102e-1 4.497960815902e-2 2.564149089269e-2 7.912738907783e-3 3.413277810463e-2 4.798630381858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995872384884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807077882348e-1 5.173849692866e-1 4.471773996817e-1 7.519208247305e-1 4.536051685838e-1 5.040135056728e-1 1.801755180695e-1 4.961138029664e-1 4.773003398825e-2 3.443260712762e-2 3.499978537383e-3 3.314538383640e-2 4.596540416866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997466001359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817303960695e-1 5.167915044195e-1 4.476891563838e-1 7.683311177684e-1 4.518175582269e-1 5.026507195304e-1 1.703587828174e-1 4.961933802046e-1 4.831113701594e-2 3.353768851467e-2 2.240332833310e-3 3.161751479946e-2 4.619671277481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001157003907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776036266800e-1 5.186859322276e-1 4.564937778029e-1 7.527707029989e-1 4.486442959173e-1 4.905682543186e-1 1.852388072611e-1 5.040129916420e-1 4.586033821802e-2 3.498445120472e-2 4.377755972308e-3 3.414289499270e-2 4.777317467107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003002910551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841909682570e-1 5.149452378554e-1 4.510979951870e-1 7.576086987076e-1 4.543074073917e-1 4.940046161948e-1 1.782980219880e-1 5.016608709139e-1 4.626568252146e-2 3.315701506326e-2 3.628437688745e-3 3.624703541495e-2 4.759092336703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994792468878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770695288969e-1 5.190857069404e-1 4.438351881256e-1 7.498947594041e-1 4.397294918810e-1 5.086864379060e-1 1.817301583219e-1 5.072050379263e-1 4.829618838524e-2 3.439455725067e-2 2.938613450091e-3 3.521654011884e-2 4.671026027059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017459946443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972374147868e-1 5.076019997969e-1 4.393027378026e-1 7.608105645619e-1 4.720796707654e-1 5.128983274018e-1 1.851748795040e-1 4.800332818607e-1 4.825156475148e-2 3.428835738200e-2 5.435337594297e-3 2.707994240325e-2 4.726586783196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985944547436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877766244987e-1 5.876949448998e-1 3.859607970268e-1 5.863356603313e-1 3.899746983740e-1 5.496993980382e-1 2.950725104127e-1 5.195686808707e-1 5.190952917028e-2 6.025487679828e-2 6.035721206397e-2 5.719376329069e-2 5.414585166102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018144352772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938079812264e-1 5.089376741107e-1 4.845647278155e-1 7.463723336745e-1 4.489733319957e-1 4.619294196409e-1 1.967222338595e-1 5.124101962717e-1 4.528562888280e-2 2.462691354491e-2 8.249178421231e-3 3.855018012578e-2 4.771455320229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013484554358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894616883314e-1 5.136257488962e-1 4.700828605220e-1 7.648433853076e-1 4.339681895531e-1 4.762333682736e-1 1.728120678716e-1 5.268454605085e-1 4.694464765981e-2 2.601374005479e-2 4.128660470612e-3 3.891928280969e-2 4.960545409936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977910215940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927160057074e-1 5.871077693114e-1 3.797252909950e-1 5.772824499158e-1 3.957088482316e-1 5.511123452151e-1 2.928540174131e-1 5.214419595279e-1 5.017515944492e-2 6.067058519619e-2 6.482118645000e-2 5.142072982447e-2 5.287386870681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016064355546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954981951760e-1 5.076582328891e-1 4.444265516298e-1 7.566429158512e-1 4.790781532344e-1 5.078130047887e-1 1.908236130165e-1 4.735864232162e-1 4.682224670890e-2 3.394964543087e-2 6.915097303385e-3 2.599659866298e-2 4.685367763830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012298400485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920853093805e-1 5.090722321668e-1 4.615337111080e-1 7.600606735661e-1 4.572083520026e-1 4.979244231150e-1 1.873987554999e-1 4.855154752082e-1 4.849952233584e-2 3.108606694811e-2 7.352107887634e-3 2.887069036384e-2 4.569108090226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995025318121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773539724351e-1 5.194371281879e-1 4.401105761918e-1 7.521928928135e-1 4.526356628205e-1 5.040681568353e-1 1.777189170208e-1 5.062998384869e-1 4.603432656445e-2 3.330361246945e-2 2.771072875193e-3 3.406244965853e-2 4.903671176140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995621712150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789217462833e-1 5.179639443704e-1 4.404054224339e-1 7.552002801622e-1 4.574660900866e-1 5.034390205856e-1 1.784123882251e-1 5.003152706794e-1 4.572899750849e-2 3.339192458732e-2 3.561686022356e-3 3.258686863777e-2 4.822807256786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015431450856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994511167485e-1 5.076963180396e-1 4.624594525914e-1 7.525232137650e-1 4.575834201085e-1 5.085790789486e-1 1.832306099169e-1 4.811596595689e-1 4.980267426287e-2 3.512179566175e-2 5.286790521716e-3 2.747681392892e-2 4.506050679302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037493568838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.121873195624e-1 5.035390903324e-1 4.747005829224e-1 7.594582930098e-1 4.955637120423e-1 4.932921683731e-1 1.852357858144e-1 4.527693982192e-1 4.858533937525e-2 2.939924992692e-2 1.242700033691e-2 2.453050612967e-2 4.580512279346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974751378324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953056157803e-1 5.878849269144e-1 4.121690654008e-1 5.541384430155e-1 3.961338755167e-1 5.095672738982e-1 2.876642508070e-1 5.557251639316e-1 5.049378494068e-2 4.452921806255e-2 6.972652426694e-2 6.350334871360e-2 4.790988707612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996657984097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971640176528e-1 5.836935280031e-1 3.793930004508e-1 6.038258883013e-1 4.043060493536e-1 5.115860301835e-1 2.887946178428e-1 5.425796662961e-1 6.016731903476e-2 6.472956265082e-2 5.211938790209e-2 5.868918504672e-2 4.960973137902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024003764370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014747644758e-1 5.058720595438e-1 4.612329518078e-1 7.584558528509e-1 4.553471818071e-1 5.060025731873e-1 1.792157846111e-1 4.913341100541e-1 4.969378619804e-2 3.448809292883e-2 3.594362546592e-3 2.995544107716e-2 4.733680328137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991022146081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996685661998e-1 5.803884679979e-1 4.036562422221e-1 5.977134588505e-1 3.787420857248e-1 5.345088739070e-1 2.950553945173e-1 5.220813605868e-1 5.251731878282e-2 5.572300934011e-2 5.707320402071e-2 5.970744481271e-2 5.418671911800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980321223157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889452894940e-1 5.877642509969e-1 3.844217190473e-1 5.539231039311e-1 4.216919922738e-1 5.435145294962e-1 3.063730980198e-1 5.085186745357e-1 4.678773177697e-2 6.433632527481e-2 6.910558788542e-2 5.148262092768e-2 5.345629949727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020314632497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011026021547e-1 5.049351522453e-1 4.655008583704e-1 7.660605530316e-1 4.532782379263e-1 4.773673588318e-1 1.802186582046e-1 5.093194808771e-1 4.621510096046e-2 2.673088461497e-2 5.438160023976e-3 3.523900774330e-2 4.890857751253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994481042628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790733278955e-1 5.172994899051e-1 4.572578102232e-1 7.532519215733e-1 4.425942826390e-1 4.940669448428e-1 1.810324691625e-1 5.051888600553e-1 4.759034942448e-2 3.065457937316e-2 3.755845514591e-3 3.627770372585e-2 4.643745829344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978912242687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883505734646e-1 5.894912540685e-1 3.866506306402e-1 5.598826771929e-1 4.181346307319e-1 5.469090740715e-1 2.938878278416e-1 5.165527723697e-1 4.702065932885e-2 6.099165378085e-2 6.766970997069e-2 5.005527515563e-2 5.331550406986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997610816114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031855133090e-1 5.788689900999e-1 4.003006451562e-1 5.981944255117e-1 3.964329608404e-1 5.326919507480e-1 2.935105970443e-1 5.129976426886e-1 5.167940326945e-2 5.802767816980e-2 5.779730464749e-2 5.891409122178e-2 5.500961340695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018825612137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017508010561e-1 5.037417300521e-1 4.938511212136e-1 7.522716618321e-1 4.504030469590e-1 4.500455835729e-1 1.924717068209e-1 5.136640553612e-1 4.514176323720e-2 2.448893529979e-2 7.931152931873e-3 3.551278492889e-2 4.755126887112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995452346605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853074958374e-1 5.154292919374e-1 4.524966604449e-1 7.525174136085e-1 4.497054378533e-1 4.939806012315e-1 1.795215612395e-1 5.037207642324e-1 4.672205661227e-2 3.165729764121e-2 3.837423872422e-3 3.356904568246e-2 4.698729641211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974117981759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842327485123e-1 5.923104601849e-1 4.020242061186e-1 5.563103405571e-1 3.952092356187e-1 5.399754729233e-1 2.986950061169e-1 5.269039501750e-1 4.813966084650e-2 5.763802964466e-2 6.799377933739e-2 5.324969215800e-2 5.143539956516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027435694379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031718528749e-1 5.079605357122e-1 4.365123495301e-1 7.678711383367e-1 5.069798122814e-1 5.172876319119e-1 1.760271188625e-1 4.516099792246e-1 4.861319435505e-2 3.168670149687e-2 1.003895749014e-2 2.342350992199e-2 4.625291238068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995068861575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782801913628e-1 5.174640651057e-1 4.552689406090e-1 7.461721171084e-1 4.409274791000e-1 5.059805905263e-1 1.865468257416e-1 4.979818132060e-1 4.977378707078e-2 3.568298366755e-2 3.274411026171e-3 3.242454329145e-2 4.529111375913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990179568969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786006601417e-1 5.185600301355e-1 4.484105004343e-1 7.515481122368e-1 4.442551080777e-1 5.028870914619e-1 1.777749435294e-1 5.046987242464e-1 4.753200843632e-2 3.318627501679e-2 3.212810451211e-3 3.307881760794e-2 4.643448719340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034422682463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190709621738e-1 4.966321606698e-1 4.763644030029e-1 7.452560664685e-1 4.850094661784e-1 4.847412248700e-1 2.041821718724e-1 4.636967505889e-1 4.777821052773e-2 2.590317272050e-2 1.370671942085e-2 2.769379913937e-2 4.438757482956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984352051065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.822973845593e-1 5.887758291359e-1 3.916185249981e-1 5.839226638060e-1 3.937865560886e-1 5.363605820172e-1 3.031646785925e-1 5.156545502180e-1 5.066762982060e-2 6.251819859167e-2 5.883023127347e-2 5.952633826245e-2 5.722888370122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022118390511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.054136911623e-1 5.029968749603e-1 4.746473974610e-1 7.592970489052e-1 4.588363254627e-1 4.676445566376e-1 1.856930988210e-1 5.054678760246e-1 4.578595960889e-2 2.644724603845e-2 6.215402549138e-3 3.517047624534e-2 4.850243663497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017731621616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979667521755e-1 5.058606400901e-1 4.677564255412e-1 7.525525540529e-1 4.500891717085e-1 4.912041137389e-1 1.954133533974e-1 4.946883386874e-1 4.786170860306e-2 3.035787411246e-2 6.878102452539e-3 3.136958143640e-2 4.573300562010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010580569630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928235605170e-1 5.090525488719e-1 4.605642974011e-1 7.510492924670e-1 4.447501431071e-1 4.940584737181e-1 1.970961759009e-1 4.975820189508e-1 4.796999724182e-2 3.038220802600e-2 7.559880686102e-3 3.152670978207e-2 4.616526295964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994822099491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987092045597e-1 5.790946415355e-1 4.021048325637e-1 5.894599774313e-1 4.010069147108e-1 4.712312256255e-1 3.005179175459e-1 5.641683508841e-1 5.413601014346e-2 5.061916518161e-2 6.541084084961e-2 6.624715970296e-2 5.211585875708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996075034444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.078494384203e-1 5.753898366527e-1 4.021821496732e-1 5.995663324018e-1 4.075889476674e-1 4.688409866085e-1 2.959997593402e-1 5.542944830257e-1 5.508491868225e-2 5.228819131390e-2 6.229813221295e-2 6.384367515430e-2 5.084818329101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008721045096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934459054425e-1 5.088345604994e-1 4.593283968729e-1 7.527443958911e-1 4.443842087583e-1 4.958780272633e-1 1.950675296539e-1 4.950286422643e-1 4.851803668042e-2 3.201582674251e-2 6.524385897459e-3 3.118015558483e-2 4.577097354470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013965464444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892494652308e-1 5.128222182241e-1 4.665333703136e-1 7.541163624440e-1 4.434242985855e-1 4.798464949719e-1 1.850004796230e-1 5.207378643619e-1 4.601114783044e-2 2.616986316392e-2 5.362144271225e-3 3.569963643624e-2 4.899211898760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999397563319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767619046258e-1 5.196563583888e-1 4.324214542379e-1 7.572738183991e-1 4.501235322832e-1 5.109627910054e-1 1.792156925630e-1 5.054878775050e-1 4.718062315471e-2 3.421288007819e-2 2.767320125177e-3 3.491083712665e-2 4.842247382625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995121043530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762257772423e-1 5.203157804168e-1 4.465986872895e-1 7.534986491694e-1 4.449738641387e-1 4.992818726264e-1 1.801345911899e-1 5.070227353951e-1 4.664570967558e-2 3.371814721227e-2 3.358167421286e-3 3.484987915581e-2 4.849718259665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016902754030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962560238045e-1 5.075002573239e-1 4.656580720973e-1 7.620969621916e-1 4.455173277869e-1 4.795473405652e-1 1.820588398642e-1 5.166369697646e-1 4.594352419212e-2 2.668164783143e-2 5.028565519852e-3 3.512838240546e-2 4.884884068326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995054155423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764310865812e-1 5.202964946522e-1 4.466343263444e-1 7.526528238417e-1 4.440928957679e-1 5.077231076915e-1 1.778688622862e-1 5.043980398533e-1 4.830936902387e-2 3.412117913530e-2 2.440912601787e-3 3.324175615324e-2 4.684330149069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993594987753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762977400543e-1 5.195476388507e-1 4.468878057384e-1 7.515168479078e-1 4.385705709402e-1 5.031958813571e-1 1.801002033508e-1 5.125225741373e-1 4.754831923797e-2 3.330707007437e-2 2.892727158971e-3 3.375598159026e-2 4.745162735497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997358347767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779347913329e-1 5.177771289780e-1 4.482205922498e-1 7.610380590752e-1 4.423675211035e-1 5.020721560874e-1 1.756888426392e-1 5.076110494176e-1 4.708347393854e-2 3.318063860789e-2 2.250696326586e-3 3.473391035550e-2 4.739948765465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997958641533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808925277490e-1 5.172828721756e-1 4.452433585512e-1 7.620429852181e-1 4.439140993656e-1 5.061343923974e-1 1.712064321854e-1 5.076670280121e-1 4.684847359419e-2 3.271973008867e-2 1.663767984571e-3 3.443121934629e-2 4.791175486482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020562275911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988813827744e-1 5.057981989237e-1 4.672375559725e-1 7.624770035462e-1 4.562263821609e-1 5.013464727530e-1 1.808312916806e-1 4.836648575337e-1 4.973831826734e-2 3.467358078566e-2 5.416871399846e-3 2.868045503617e-2 4.558990507721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993509671205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770748921636e-1 5.183819413653e-1 4.356849819548e-1 7.531287487871e-1 4.540603961401e-1 5.121471725972e-1 1.808128869283e-1 4.975872822751e-1 4.711042717516e-2 3.575306584387e-2 3.049844313839e-3 3.141898806526e-2 4.729904359485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017156797434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002791191284e-1 5.052377702130e-1 4.543203490214e-1 7.493398556367e-1 4.821500210381e-1 5.064305502957e-1 1.920651787049e-1 4.662927689788e-1 4.748456155412e-2 3.296860203394e-2 7.377382648930e-3 2.749325936534e-2 4.571737881482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996778481428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029379349551e-1 5.789689801235e-1 3.920433655869e-1 6.107736131846e-1 3.952617851835e-1 5.066042865745e-1 2.904396899169e-1 5.387932757658e-1 6.038798892391e-2 6.454194272357e-2 5.225245603677e-2 5.370059432422e-2 5.007256812829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015846425348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941425691493e-1 5.105182284657e-1 4.654687867005e-1 7.490225378083e-1 4.662675514710e-1 4.993114873365e-1 1.888057638467e-1 4.802309723039e-1 4.793689968626e-2 3.365651732036e-2 7.102337978513e-3 2.704325425469e-2 4.633951902580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983800574090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938043773959e-1 5.844478146170e-1 4.124488226277e-1 5.710745396785e-1 3.962714437769e-1 5.030172153058e-1 2.937471751798e-1 5.493097110765e-1 5.349166250140e-2 5.138171447897e-2 6.496573988161e-2 6.314260181076e-2 4.669775575925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997559875356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063468215666e-1 5.770364533296e-1 4.089389253018e-1 5.960340710096e-1 3.979436801536e-1 5.039248720109e-1 2.917830946399e-1 5.365144394117e-1 5.691420827568e-2 5.900617156019e-2 5.857785293977e-2 5.647905231898e-2 4.806023283806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017441632112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015018102568e-1 5.038829549766e-1 4.611040576470e-1 7.493540522015e-1 4.870093117651e-1 4.992245722838e-1 1.943518772555e-1 4.608433510677e-1 4.700714421325e-2 3.208642036627e-2 8.600549954991e-3 2.734362340235e-2 4.513190672088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994505353050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831674660034e-1 5.165367251402e-1 4.509296515379e-1 7.579928320350e-1 4.453991212819e-1 5.005165355868e-1 1.740872511985e-1 5.052608715913e-1 4.717222627174e-2 3.143861440319e-2 2.717302201597e-3 3.220072911530e-2 4.708602668271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992930865577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788858399242e-1 5.180529883725e-1 4.377548578066e-1 7.517633569987e-1 4.507726399487e-1 5.073519603968e-1 1.815756724933e-1 5.030988805481e-1 4.609168575555e-2 3.305947211620e-2 3.285459518254e-3 3.271985141241e-2 4.851820028523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994715510617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806837552090e-1 5.180765207393e-1 4.411662001774e-1 7.516636528325e-1 4.544953006260e-1 5.046715222999e-1 1.786522742715e-1 5.014089671504e-1 4.582605887165e-2 3.342357353266e-2 3.403201195990e-3 3.259433410411e-2 4.865014960656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994544713298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790237759120e-1 5.180842623860e-1 4.489257018870e-1 7.551718550210e-1 4.429343696563e-1 5.064294017246e-1 1.770595309467e-1 5.024828917007e-1 4.813201756556e-2 3.373597443707e-2 2.680770299532e-3 3.328674695234e-2 4.659741480904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994672654452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839816639556e-1 5.159390174652e-1 4.505605347763e-1 7.623231537869e-1 4.474780648630e-1 4.966426435159e-1 1.715699513044e-1 5.050993475376e-1 4.650816974305e-2 3.214075691821e-2 2.272315767201e-3 3.247967512191e-2 4.767735969663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995478115004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818778926225e-1 5.169755567380e-1 4.456631316733e-1 7.610967427275e-1 4.494719711138e-1 5.059080238173e-1 1.716586084540e-1 5.020136069751e-1 4.747772209230e-2 3.234723758714e-2 1.751793136007e-3 3.208698382306e-2 4.714884424370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994914124723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807671794465e-1 5.167809622810e-1 4.491390018703e-1 7.575270490787e-1 4.468054463143e-1 5.022406082175e-1 1.771271661253e-1 5.013322206506e-1 4.763544074545e-2 3.275969433892e-2 2.549397686817e-3 3.364609991744e-2 4.660385805029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018612855942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991611793787e-1 5.070220841605e-1 4.781528462667e-1 7.561160305984e-1 4.503908141026e-1 4.671256602675e-1 1.846883826996e-1 5.139009412315e-1 4.537719532570e-2 2.533723179043e-2 5.712616112805e-3 3.661479897539e-2 4.901307503187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997289649892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786640498357e-1 5.183489778243e-1 4.441676550102e-1 7.554409311115e-1 4.483770348768e-1 5.064783686229e-1 1.784733806631e-1 5.027155507352e-1 4.814458142625e-2 3.357526319094e-2 2.677865820088e-3 3.361908617922e-2 4.660690459603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995068092979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819307171163e-1 5.166823325468e-1 4.496970209292e-1 7.581787198458e-1 4.440841470397e-1 5.021083293202e-1 1.757490456642e-1 5.028877321011e-1 4.794358451931e-2 3.361469559177e-2 2.611420347014e-3 3.302028295841e-2 4.656006499965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019728535008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993966363948e-1 5.066808728728e-1 4.529633734173e-1 7.569888277374e-1 4.829706943330e-1 4.999612536633e-1 1.858517672079e-1 4.735073782799e-1 4.705896252721e-2 3.335658621861e-2 6.270151050991e-3 2.785583543613e-2 4.686619586912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993835973903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985535990852e-1 5.831206294553e-1 3.915241522893e-1 5.883541686377e-1 4.104621128844e-1 5.366927249794e-1 2.920826584500e-1 5.098128855338e-1 4.919625721209e-2 6.304264004745e-2 5.967234178280e-2 5.607329365211e-2 5.524850989322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996981632741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756376293373e-1 5.197809629664e-1 4.495028684569e-1 7.576711310207e-1 4.441411601676e-1 4.987895161202e-1 1.801762729447e-1 5.050071553538e-1 4.755152132591e-2 3.400131735996e-2 2.435697066150e-3 3.513975218919e-2 4.714664843188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007761267516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889443697190e-1 5.138300424591e-1 4.725407637226e-1 7.533419915502e-1 4.410781838075e-1 4.690889881446e-1 1.843427885003e-1 5.228207489482e-1 4.578061079405e-2 2.528070944434e-2 6.058560796315e-3 3.556792145550e-2 4.908558817383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974009044110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940700899963e-1 5.871584708817e-1 3.987779156007e-1 5.777425830846e-1 3.852512746300e-1 5.439858899921e-1 2.835790343310e-1 5.257308381758e-1 5.042115315790e-2 5.588163120848e-2 6.261706177426e-2 5.760493323232e-2 5.118816804509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036217041620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.178818454701e-1 4.963658027828e-1 4.744861911946e-1 7.688216273081e-1 4.720877416703e-1 4.692435703589e-1 1.833000839947e-1 4.941471637737e-1 4.609616506754e-2 2.676305514400e-2 9.421906789516e-3 2.930878284071e-2 4.829310522519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021647169253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952587065006e-1 5.092392200177e-1 4.498866201504e-1 7.696903138202e-1 4.714582337887e-1 4.982344821300e-1 1.751196592237e-1 4.873193141915e-1 4.713020143257e-2 3.630293331819e-2 5.175601620459e-3 2.890470233890e-2 4.792718072009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006383321133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826937917489e-1 5.141596500797e-1 4.443431891656e-1 7.745271620751e-1 4.539304758349e-1 4.994571869880e-1 1.720563982403e-1 4.993249131401e-1 4.662287877352e-2 3.426825256212e-2 1.644638692283e-3 3.563444605190e-2 4.772033778096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000123910535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797758182518e-1 5.164857940339e-1 4.485216478467e-1 7.522469792921e-1 4.552638529204e-1 4.975553225951e-1 1.837644540542e-1 4.986414442312e-1 4.660266933658e-2 3.506475730015e-2 3.320722920336e-3 3.551180268226e-2 4.736864507061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992443747821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784571154036e-1 5.193803936553e-1 4.466119419031e-1 7.516368219544e-1 4.432445564477e-1 5.079000321092e-1 1.788628507268e-1 5.006331261145e-1 4.916698904051e-2 3.373687367013e-2 2.501449057120e-3 3.417580755326e-2 4.613579018511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984812878113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900114124489e-1 5.862323952473e-1 3.844051860446e-1 5.946159500625e-1 3.903440838277e-1 5.471855576542e-1 2.881004214498e-1 5.213328545486e-1 5.073876945203e-2 6.151532340416e-2 5.809265610335e-2 5.694550662849e-2 5.529276124144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981430468682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956411234503e-1 5.854371498179e-1 3.931411100621e-1 5.773802411027e-1 3.956177231077e-1 5.446773616487e-1 2.898095715306e-1 5.198773543688e-1 5.007756762715e-2 5.859744689052e-2 6.501846889180e-2 5.479296994960e-2 5.136238023421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014153922208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929817338376e-1 5.108736966568e-1 4.743861974571e-1 7.604761984241e-1 4.464229731339e-1 4.674474238267e-1 1.824941188217e-1 5.181230948669e-1 4.603788032102e-2 2.515722873034e-2 5.727245412014e-3 3.529722848949e-2 4.872890223003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996626247201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792005857153e-1 5.177355959263e-1 4.483370157520e-1 7.543608342884e-1 4.478534132361e-1 5.031806145446e-1 1.788880812856e-1 5.031089524437e-1 4.777883267197e-2 3.304300756062e-2 2.598511673246e-3 3.388989202934e-2 4.665091007426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997269889262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791246182260e-1 5.183179708511e-1 4.406747503282e-1 7.565393888732e-1 4.438867797191e-1 5.087699729505e-1 1.765829531300e-1 5.095274406287e-1 4.715972154662e-2 3.300052319483e-2 2.029831302179e-3 3.341650061291e-2 4.823943789896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010872768553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918318324007e-1 5.108042086366e-1 4.418823863092e-1 7.538037831781e-1 4.707521789087e-1 5.120263500492e-1 1.842017183024e-1 4.842656000296e-1 4.788812562366e-2 3.319287928547e-2 5.322475792712e-3 2.798465997531e-2 4.691657006079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995052219214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799105555453e-1 5.178894184483e-1 4.505502647596e-1 7.545873021747e-1 4.405251224585e-1 5.059803173091e-1 1.770276744837e-1 5.043066084424e-1 4.828487745949e-2 3.343602819050e-2 2.817368929812e-3 3.326521157466e-2 4.647146943825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994238842300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830595293818e-1 5.168729670305e-1 4.427714543640e-1 7.501133595131e-1 4.561872807866e-1 5.013164096739e-1 1.803092495465e-1 5.004084440520e-1 4.544396698554e-2 3.283670801818e-2 3.902650302514e-3 3.249661649378e-2 4.852020615202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977340248321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938740590513e-1 5.857465051298e-1 4.320916392711e-1 5.486660155393e-1 3.900196467399e-1 4.945044991059e-1 2.985690879919e-1 5.566078780204e-1 5.018742448628e-2 4.397004706187e-2 7.221916347505e-2 6.437721875816e-2 4.650706369002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018004420918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940425786523e-1 5.108889087974e-1 4.657025694503e-1 7.539820492762e-1 4.679081317839e-1 4.967119181652e-1 1.862228323054e-1 4.809876260218e-1 4.739544272318e-2 3.212568473925e-2 7.384399379994e-3 2.792918467880e-2 4.672309494437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998575856856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775005897780e-1 5.193020932677e-1 4.454261294146e-1 7.596766894504e-1 4.452136183238e-1 5.055690742287e-1 1.748699959889e-1 5.068145910842e-1 4.767741198803e-2 3.449212158292e-2 1.887122847800e-3 3.258013841303e-2 4.756628048761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001764530871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813758576666e-1 5.155855757000e-1 4.508457340828e-1 7.620986901013e-1 4.435909299762e-1 5.021378216135e-1 1.786249019691e-1 5.029735310060e-1 4.785136164111e-2 3.459991573342e-2 2.833514017912e-3 3.297752653431e-2 4.626917082904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995536684670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790709244296e-1 5.175408064473e-1 4.417049367124e-1 7.534886121539e-1 4.532051824484e-1 5.073036828111e-1 1.804728173944e-1 4.972221890144e-1 4.741428743463e-2 3.543512789371e-2 3.293553413096e-3 3.251151164752e-2 4.687305286916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019742426806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965745406442e-1 5.068212531312e-1 4.646663465043e-1 7.690647818567e-1 4.505907863441e-1 5.020670248776e-1 1.787189231564e-1 4.879699781081e-1 4.947588711364e-2 3.337429196433e-2 5.692640254043e-3 2.903542912676e-2 4.569054372478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002340478721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826628530921e-1 5.162436998135e-1 4.521995839291e-1 7.623612999511e-1 4.405847006290e-1 5.072133453111e-1 1.723411130923e-1 5.025844357912e-1 4.952031076504e-2 3.675247669358e-2 1.720273406125e-3 3.269932011119e-2 4.545706613522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997625586718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768715701321e-1 5.189672217305e-1 4.476805462916e-1 7.582108609503e-1 4.483695830665e-1 5.005437101934e-1 1.758736489476e-1 5.059496261554e-1 4.681682905869e-2 3.533943540806e-2 2.469263930581e-3 3.281563989273e-2 4.771765096087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015289310346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918634870627e-1 5.109757235286e-1 4.465765404398e-1 7.571140895855e-1 4.775664764854e-1 5.083352668663e-1 1.830024476409e-1 4.782176741532e-1 4.780324411748e-2 3.382648283196e-2 5.765467252461e-3 2.719808467287e-2 4.704432570864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998875329581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813501039218e-1 5.170106856633e-1 4.443519206109e-1 7.625025053836e-1 4.489740158912e-1 5.028962430952e-1 1.739547815610e-1 5.041772156851e-1 4.667633319885e-2 3.348551137791e-2 1.919368447258e-3 3.343115562371e-2 4.814548912095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997990723948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829142935137e-1 5.156475031990e-1 4.438097606534e-1 7.638686993723e-1 4.514064209089e-1 5.030658222791e-1 1.721702067014e-1 5.026673364571e-1 4.681393368136e-2 3.314648294119e-2 2.084854906536e-3 3.297679501059e-2 4.741861432318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998318585155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810713102242e-1 5.167316261401e-1 4.473958652426e-1 7.563729458341e-1 4.423708967898e-1 5.032301490443e-1 1.789251915434e-1 5.085484217970e-1 4.751818712346e-2 3.182041503442e-2 2.736891764349e-3 3.442930723041e-2 4.716737738644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988096515820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935290146349e-1 5.855258355316e-1 3.978634179155e-1 5.949796728229e-1 3.823080733993e-1 5.397672823645e-1 2.879514607567e-1 5.234630777861e-1 5.140336578591e-2 5.882394723888e-2 5.778732013879e-2 6.048294695334e-2 5.421110049177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975229106749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946768872857e-1 5.862795892514e-1 3.786381159381e-1 5.809543443725e-1 4.014977700162e-1 5.521414238888e-1 2.830719107421e-1 5.212954118262e-1 4.847262110086e-2 6.094208124413e-2 6.386895929391e-2 5.076228059852e-2 5.262771119009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014836527279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913548346128e-1 5.105044936273e-1 4.625550598291e-1 7.672958231725e-1 4.484941863580e-1 4.799907153835e-1 1.766268608152e-1 5.170138675960e-1 4.643841915068e-2 2.644034867615e-2 4.172034026938e-3 3.444631611492e-2 4.950356791597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996418757265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767602818007e-1 5.188756623479e-1 4.522771561426e-1 7.525635194377e-1 4.435746835011e-1 4.981062585787e-1 1.805448654931e-1 5.072711288259e-1 4.734249732116e-2 3.473809606351e-2 2.887003714712e-3 3.454041721633e-2 4.693718682145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022064186602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003034129397e-1 5.058526574421e-1 4.607767448272e-1 7.652708765278e-1 4.566971528833e-1 4.809276529706e-1 1.770148643692e-1 5.114450792926e-1 4.631054233075e-2 2.691510280719e-2 3.837072508904e-3 3.678166775957e-2 4.993135994310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016063725309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968415573029e-1 5.084642940825e-1 4.431561085010e-1 7.669455059605e-1 4.687107173616e-1 5.101003051313e-1 1.750693267307e-1 4.847169990562e-1 4.876537942063e-2 3.338792123969e-2 3.547567019374e-3 2.940451873512e-2 4.695352476780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998121298148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793536694262e-1 5.174148168805e-1 4.499462255157e-1 7.618077325215e-1 4.398031288092e-1 5.049147686709e-1 1.761279524609e-1 5.047217701534e-1 4.849188199071e-2 3.430555300056e-2 2.151138450102e-3 3.291124329987e-2 4.617141696884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997811387286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789255810510e-1 5.178902836371e-1 4.401300974464e-1 7.625592505962e-1 4.481184652899e-1 5.055267409500e-1 1.725683154888e-1 5.081201584919e-1 4.682216355811e-2 3.463006571647e-2 1.703607028951e-3 3.268846537169e-2 4.812819265977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986541115817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865507337849e-1 5.861059353657e-1 4.052303986859e-1 5.918546514770e-1 3.827668880326e-1 5.318881331223e-1 2.974311935260e-1 5.196229798067e-1 5.207583471632e-2 5.919360689514e-2 5.794789422343e-2 6.124618137488e-2 5.462668480620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013757732454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968039000059e-1 5.076379386631e-1 4.508269896264e-1 7.552532582453e-1 4.666648344195e-1 5.028246052834e-1 1.838409695869e-1 4.872771311358e-1 4.740658442017e-2 3.287339738485e-2 5.094736741521e-3 2.967517933964e-2 4.757820760181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992761332739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777068451050e-1 5.193033804625e-1 4.421689092897e-1 7.538984095980e-1 4.451583142767e-1 5.080512335314e-1 1.783026246110e-1 5.050131778844e-1 4.799284173981e-2 3.317690646011e-2 2.660548805953e-3 3.261987643594e-2 4.670826453868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993078109004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770216775372e-1 5.185272016313e-1 4.516570666512e-1 7.535800827541e-1 4.357431073261e-1 5.005828482808e-1 1.803721995093e-1 5.123545555623e-1 4.778720886379e-2 3.226735538039e-2 2.794745564425e-3 3.355643342383e-2 4.683362651918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017053742817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971560688711e-1 5.078282040595e-1 4.473504833257e-1 7.517137630469e-1 4.822830715983e-1 5.061501715239e-1 1.895622769315e-1 4.738037971633e-1 4.705461540949e-2 3.374191264913e-2 7.349307572457e-3 2.626806686318e-2 4.679200380214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976226008041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896226239205e-1 5.869302978710e-1 3.816597783511e-1 5.650740221635e-1 4.137461333815e-1 5.492028474951e-1 2.981437366649e-1 5.130748377526e-1 4.803476184067e-2 6.160643238868e-2 6.782024156761e-2 5.008239867591e-2 5.122789596753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014871121221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929608194629e-1 5.103102329890e-1 4.631614724812e-1 7.615187924598e-1 4.445057029861e-1 4.818923612470e-1 1.785174736671e-1 5.198062826292e-1 4.661895893629e-2 2.630374462442e-2 4.697719466184e-3 3.563944654462e-2 4.893811372748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997613739951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797720154857e-1 5.181733079200e-1 4.440930513150e-1 7.561932525766e-1 4.429207302929e-1 5.062506140229e-1 1.793847790135e-1 5.045465549831e-1 4.812847608406e-2 3.323742228673e-2 2.880757738199e-3 3.498531865734e-2 4.704745957449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994318425188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793605708717e-1 5.182999309760e-1 4.457408349322e-1 7.606186039589e-1 4.483355101206e-1 5.057854532158e-1 1.722092545308e-1 5.027867769470e-1 4.744994169685e-2 3.225445555745e-2 1.905587148643e-3 3.248820827466e-2 4.708329695709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999734919234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829380736835e-1 5.161326758624e-1 4.512369396584e-1 7.584080364729e-1 4.485521938939e-1 4.978954782671e-1 1.783598663233e-1 5.029800338988e-1 4.661537002766e-2 3.236952077810e-2 3.105980013173e-3 3.344467429958e-2 4.769607605525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999095749315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831035394352e-1 5.153059732673e-1 4.553400594984e-1 7.543381094309e-1 4.431751894336e-1 4.941126254497e-1 1.807482231401e-1 5.076285118720e-1 4.714254586265e-2 3.217169550364e-2 3.871758218230e-3 3.510010826255e-2 4.705740994115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017944896181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976101617337e-1 5.066572684784e-1 4.866102414548e-1 7.465219850365e-1 4.492484192671e-1 4.578551740590e-1 1.945013766241e-1 5.173874008174e-1 4.499081245624e-2 2.452976551054e-2 7.877028301027e-3 3.620541328485e-2 4.794984915775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992678998143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808748766183e-1 5.177459982084e-1 4.410943512606e-1 7.503492974434e-1 4.492779835181e-1 5.031057919369e-1 1.792315089435e-1 5.061820004829e-1 4.597362075291e-2 3.264342539235e-2 3.010609695483e-3 3.422067240532e-2 4.896886148523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995740494111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813360001760e-1 5.172911917862e-1 4.491631676337e-1 7.613434643126e-1 4.448971164608e-1 5.031509816824e-1 1.717695919712e-1 5.051768486500e-1 4.766921900305e-2 3.207622617262e-2 2.111716804056e-3 3.283903386122e-2 4.691593559729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997848380887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824672079124e-1 5.156999807258e-1 4.534069630155e-1 7.574140085115e-1 4.493265858148e-1 4.980551353912e-1 1.783069273897e-1 4.998317515390e-1 4.758152672248e-2 3.179028163468e-2 3.463051879114e-3 3.428544417950e-2 4.621951617097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997398718368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831376195205e-1 5.159543166504e-1 4.471659857596e-1 7.583342510984e-1 4.468753745305e-1 5.010111554229e-1 1.769896987873e-1 5.059363952125e-1 4.694437325710e-2 3.130540106868e-2 3.325142613560e-3 3.313673617479e-2 4.728226827135e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997163642931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213290568345e0 4.014202446995e-1 1.174221595516e0 1.139766127761e0 1.873503960940e0 1.416917956950e-1 7.555564537172e-2 -6.994801693144e-2 5.226175294467e-3 1.670351340515e-2 1.255949023620e-2 9.574151100614e-3 3.598391497421e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993251270091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215563295196e0 3.998181544400e-1 1.693706155908e0 1.130523500796e0 1.355719844927e0 -1.418283907457e-2 7.480086290567e-2 8.972793285184e-2 4.052783545440e-3 1.122717822624e-2 1.266808965589e-2 1.474267416550e-2 4.883636548497e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981943366769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198334588199e0 4.101219162066e-1 1.696824299867e0 1.128765188029e0 1.339745417939e0 -1.174171061922e-2 7.583414492837e-2 9.635977442656e-2 3.900648385437e-3 1.138316975640e-2 1.285128378182e-2 1.497961810591e-2 4.585027763384e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989916660961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202590165180e0 4.073710208270e-1 1.160500545370e0 1.142894700587e0 1.870625138947e0 1.470616000193e-1 7.767021133361e-2 -6.693434895748e-2 5.126189832614e-3 1.727579054526e-2 1.249328844399e-2 9.792680701661e-3 3.449678131946e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994932934211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224266313463e0 3.956629657294e-1 1.693498731790e0 1.139550074223e0 1.346322488664e0 -1.430914288156e-2 7.443289743362e-2 8.844937189531e-2 4.001594447933e-3 1.108705109745e-2 1.253929755610e-2 1.468404216681e-2 4.747248624887e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988389310066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207809999054e0 4.040556137963e-1 1.691064315400e0 1.127893054512e0 1.349887368736e0 -1.094993413545e-2 7.637570726280e-2 9.429429443316e-2 4.193772641809e-3 1.124591738970e-2 1.289767378508e-2 1.477528666676e-2 4.846240523391e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996639587036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230259540907e0 3.928859666093e-1 1.172224703622e0 1.142201741774e0 1.867632018962e0 1.386784562757e-1 7.366137310026e-2 -6.771414598592e-2 5.046935056678e-3 1.628074370836e-2 1.263472793879e-2 9.077597174656e-3 3.769927893036e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992182897458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216502344135e0 4.017491123749e-1 1.658364492674e0 1.125413258230e0 1.392462765712e0 -4.505363661154e-3 7.645973828243e-2 7.778974090918e-2 3.748897975348e-3 1.149567369690e-2 1.244392201932e-2 1.545465788068e-2 4.803657228937e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947645483732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153638067860e0 4.344112927221e-1 1.114248096919e0 1.115159920170e0 1.837621716618e0 1.945829370158e-1 8.862605200258e-2 -4.280443733045e-2 5.432154722004e-3 1.751976155631e-2 1.533154012767e-2 9.590557768148e-3 4.287823581732e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982580066104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200968505671e0 4.096371156629e-1 1.666957140380e0 1.125160934776e0 1.364883533372e0 -3.790608086027e-3 8.070844577323e-2 8.937107511096e-2 3.979495132479e-3 1.151895305895e-2 1.258661711241e-2 1.566211787396e-2 4.936740265671e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982471781483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207272496434e0 4.062843277792e-1 1.678332725116e0 1.118893141705e0 1.372268261614e0 -7.766082651558e-3 7.635098341139e-2 8.363550810360e-2 3.735854265263e-3 1.141457423192e-2 1.248196811604e-2 1.512086864146e-2 4.447154716073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980686402553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198312269931e0 4.101389306163e-1 1.707834979092e0 1.115430533024e0 1.331857878329e0 -1.229502998413e-2 7.845585249091e-2 1.024364887319e-1 4.124476907193e-3 1.125998312277e-2 1.315615870338e-2 1.508294868723e-2 4.890932902219e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968692198137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185112409589e0 4.185824081584e-1 1.675043913506e0 1.116911154451e0 1.343494238922e0 -3.027313430975e-3 8.032248034507e-2 1.035540247067e-1 4.058694606504e-3 1.161834854837e-2 1.310667357754e-2 1.523490688106e-2 4.680258276383e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968212039569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180527813872e0 4.203820206335e-1 1.679933059720e0 1.112744157672e0 1.340266719778e0 -1.943819840153e-3 8.030368773735e-2 1.069849250510e-1 4.072715348165e-3 1.146495988392e-2 1.362724797240e-2 1.508754719840e-2 4.761004543615e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005842419817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240484148306e0 3.869428075076e-1 1.694171243991e0 1.150911901520e0 1.359451458294e0 -1.866522483839e-2 6.928550404637e-2 7.720989830740e-2 3.911893770406e-3 1.091952283740e-2 1.206403324793e-2 1.434738950070e-2 4.807843325890e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980470169368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203502747645e0 4.070410660884e-1 1.157963697965e0 1.127199179247e0 1.853873356784e0 1.582602343064e-1 7.967628308309e-2 -5.597662728686e-2 5.315128482134e-3 1.677132394798e-2 1.354251968691e-2 9.196237573350e-3 4.105021845563e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983689137535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207034387731e0 4.051725631867e-1 1.167471581002e0 1.131376003489e0 1.854547520069e0 1.544560128591e-1 7.622907491762e-2 -6.095775474596e-2 5.278291757192e-3 1.649600068575e-2 1.333983771446e-2 9.254047299934e-3 3.991571570355e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965126341550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175244772416e0 4.228344955029e-1 1.668357978147e0 1.125051627837e0 1.331167131474e0 2.712421599492e-3 8.086143090272e-2 1.094085564624e-1 4.254328821415e-3 1.161439135379e-2 1.364530607940e-2 1.512326438485e-2 4.850636570232e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.425277995327e-2" y3="-1.598547420613e-2" z3="3.058981991112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187065888389e0" y3="6.939980572107e-1" z3="-8.077212088093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151488601987e0" y3="2.138610182723e0" z3="-3.376723801147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.385657842539e-2" y3="2.890303498853e0" z3="5.945418213431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517659132702e0" y3="-5.117292134006e-3" z3="7.178622422106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272635210683e0" y3="6.819539714779e-1" z3="-2.221509751690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279567626373e0" y3="2.192586027961e0" z3="-1.374050721694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516980023979e0" y3="2.868196479534e0" z3="1.821680945007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952995833594e0" y3="1.782522097379e-2" z3="3.317220111025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711580288231e0" y3="7.212996003617e-1" z3="-9.723414493508e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688138516822e0" y3="2.143698221756e0" z3="1.864095057965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905598911325e0" y3="2.892723549911e0" z3="-1.941562288467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378967432724e0" y3="-1.262290253729e-2" z3="-5.051151074103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181968663812e0" y3="6.907749227280e-1" z3="-1.288420346621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208388919654e0" y3="2.144407190804e0" z3="-3.580510748139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402979058462e0" y3="2.877544203432e0" z3="2.551836180267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882740223897e0" y3="-1.639287337339e-2" z3="1.081861029079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651552495707e0" y3="6.862889987819e-1" z3="-2.270017138808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662446490213e0" y3="2.191893420375e0" z3="-9.441758330552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866778504811e0" y3="2.853564970714e0" z3="3.699826108373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230272660778e1" y3="-1.100591082356e-2" z3="2.042533694457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106795898999e1" y3="7.017970295433e-1" z3="2.183846038400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106736836508e1" y3="2.138860081212e0" z3="3.595521749286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227647367307e1" y3="2.861279965560e0" z3="4.052557899437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472018778231e1" y3="1.548165400265e-2" z3="-4.720221136251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351664857400e1" y3="6.930336406677e-1" z3="9.799042813882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347298401039e1" y3="2.152012754124e0" z3="-4.962508043268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474573657240e1" y3="2.903405397519e0" z3="-1.156614902179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724694512203e1" y3="-2.837654656816e-2" z3="-3.272748403330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594196626881e1" y3="7.389701454818e-1" z3="-3.945754881784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599568998406e1" y3="2.168436279871e0" z3="-1.324622138236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719547937807e1" y3="2.834895549377e0" z3="-6.487027554742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969707501725e1" y3="2.393614522320e-2" z3="2.318165466594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847016100910e1" y3="7.384219236817e-1" z3="-1.255137928418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842825845171e1" y3="2.115849100625e0" z3="-1.469681826010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966187995608e1" y3="2.876942142509e0" z3="-2.906797261696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485566116323e-2" y3="4.244902193591e0" z3="3.233590922104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235245680708e0" y3="4.956657236458e0" z3="3.425429227422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231758835577e0" y3="6.382532447489e0" z3="5.008028856673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.128736746321e-3" y3="7.092333909529e0" z3="5.366970695831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496925558585e0" y3="4.273938400672e0" z3="3.814351703284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255396287937e0" y3="4.977079021373e0" z3="4.575360743846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242398127261e0" y3="6.375657325800e0" z3="5.166375355427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475642959200e0" y3="7.110646275250e0" z3="3.901385520538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936574535798e0" y3="4.286865075457e0" z3="2.127374392544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720633694609e0" y3="4.979976358878e0" z3="3.862862084299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730062748458e0" y3="6.401964809442e0" z3="3.295155934769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926717934145e0" y3="7.071082771645e0" z3="7.830132293882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388679084135e0" y3="4.239861802783e0" z3="2.530880437357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152318423315e0" y3="4.962661156574e0" z3="2.487229736271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164605109860e0" y3="6.383486109103e0" z3="1.689508299362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390031779710e0" y3="7.049967421992e0" z3="6.970398097880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846704656298e0" y3="4.254365564129e0" z3="5.445335366592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615436432353e0" y3="4.954099487602e0" z3="4.292952115873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608840995864e0" y3="6.359842711604e0" z3="2.979556265365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849082353785e0" y3="7.050497762778e0" z3="2.617767614519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229806048851e1" y3="4.255817317897e0" z3="5.524663559489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107376746429e1" y3="4.970470253336e0" z3="6.322117260881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105496002831e1" y3="6.390829645575e0" z3="4.936858672707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230264703485e1" y3="7.116490265099e0" z3="4.063703827063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475691101123e1" y3="4.304584948014e0" z3="2.784616846817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354641644454e1" y3="4.983972385515e0" z3="4.855196765705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354157051114e1" y3="6.398014760482e0" z3="4.918266870704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476961596315e1" y3="7.096136681197e0" z3="3.485993351344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722003019579e1" y3="4.267368060089e0" z3="6.513385843108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598628498279e1" y3="4.986919402611e0" z3="2.036466089371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597594520825e1" y3="6.387066739499e0" z3="2.348339672380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718667180032e1" y3="7.125204473192e0" z3="-7.665782183755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967812067903e1" y3="4.272131670467e0" z3="1.296232883143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843646807046e1" y3="4.936542554390e0" z3="1.427435406618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848293711949e1" y3="6.380988337648e0" z3="-2.181749357618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968599506804e1" y3="7.105507773165e0" z3="3.503786095725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.777356808983e-2" y3="8.489924997962e0" z3="3.848637628557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227354926858e0" y3="9.219706243910e0" z3="3.627164864715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231628309000e0" y3="1.065264648765e1" z3="2.478467334731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348569162386e-2" y3="1.137490105544e1" z3="6.291468575114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453336533483e0" y3="8.474950753064e0" z3="1.978433456304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200108563358e0" y3="9.167975332232e0" z3="6.260994354187e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219641232617e0" y3="1.064240449741e1" z3="-1.935305599592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489569150881e0" y3="1.135872839332e1" z3="1.659694981487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900028921422e0" y3="8.464380912343e0" z3="-3.580379286815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633580597225e0" y3="9.211143165933e0" z3="-2.380511464134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686899848903e0" y3="1.065625362484e1" z3="5.526845599746e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914138122623e0" y3="1.133896477540e1" z3="1.601322655694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415301779331e0" y3="8.476124822303e0" z3="-2.455366808503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157261965880e0" y3="9.242292690816e0" z3="-3.835903342866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151904168740e0" y3="1.064906078557e1" z3="3.622590549971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361218861213e0" y3="1.131480025489e1" z3="2.161662481595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837256251270e0" y3="8.452934257881e0" z3="-1.606072666128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622143487068e0" y3="9.220175906940e0" z3="4.370170845731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610788633420e0" y3="1.059052127384e1" z3="1.523958642549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854532110382e0" y3="1.131101057377e1" z3="1.788917985259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232036331709e1" y3="8.450641936037e0" z3="4.479892829696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110935003595e1" y3="9.196096991527e0" z3="-2.893623081535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107962692129e1" y3="1.064282887448e1" z3="-1.304627303209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228165801302e1" y3="1.134569646884e1" z3="6.791135307068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479419581410e1" y3="8.491827112743e0" z3="8.086436351402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355388984272e1" y3="9.124248791060e0" z3="-2.564309854607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353283873696e1" y3="1.069050790740e1" z3="-2.744938661230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477013043419e1" y3="1.137927288071e1" z3="3.717110014105e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721274967234e1" y3="8.557233688301e0" z3="1.652095220368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598409209600e1" y3="9.235315319738e0" z3="6.818134217378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598463200836e1" y3="1.066424300673e1" z3="1.351119559018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722237413450e1" y3="1.133607438837e1" z3="1.093547867627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966162933481e1" y3="8.511218383348e0" z3="3.650281705292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842507032829e1" y3="9.228690619141e0" z3="2.827365748206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842585281483e1" y3="1.065281514636e1" z3="2.740253863743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966846877637e1" y3="1.136128195988e1" z3="2.707779268394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.407649095417e-3" y3="1.275440803686e1" z3="-1.981822155973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208534012754e0" y3="1.349554159341e1" z3="1.126010111705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229657740705e0" y3="1.490261974478e1" z3="2.533527050100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.829069805234e-2" y3="1.563498406854e1" z3="-3.471643560091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492539804991e0" y3="1.275409168820e1" z3="8.132811610411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258665001684e0" y3="1.344379841582e1" z3="-2.826299237375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280378166294e0" y3="1.492070561894e1" z3="-3.690521835648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490409305294e0" y3="1.562457597155e1" z3="7.169260792004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912005826417e0" y3="1.275122200207e1" z3="3.280374746372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690129938326e0" y3="1.346534954382e1" z3="2.351194714243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683514766647e0" y3="1.490194245973e1" z3="2.450543205454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913883008775e0" y3="1.560212578325e1" z3="3.420906075169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371656578328e0" y3="1.273786012061e1" z3="3.754438321794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147655553620e0" y3="1.345623962279e1" z3="4.056450844395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152446567266e0" y3="1.487569288307e1" z3="3.703932637203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379625531660e0" y3="1.554984086711e1" z3="2.432315165149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845387690780e0" y3="1.272281220837e1" z3="2.601915228487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598545521873e0" y3="1.344319397334e1" z3="3.177486246638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582928687827e0" y3="1.484613516851e1" z3="2.128411578589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804894536338e0" y3="1.556945342074e1" z3="-1.709761647753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229260965635e1" y3="1.273883779431e1" z3="2.790373577480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106330333238e1" y3="1.341469077061e1" z3="2.429933017713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109194700010e1" y3="1.482691563795e1" z3="-1.061504331489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233345349812e1" y3="1.556468220158e1" z3="3.370776116373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472819039071e1" y3="1.277666256048e1" z3="1.876138249745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352576759081e1" y3="1.346754263174e1" z3="2.859992227593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352048697787e1" y3="1.490367889121e1" z3="2.357854170434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476898020817e1" y3="1.563471579371e1" z3="3.053719263338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724914460895e1" y3="1.277823969971e1" z3="-9.028138042495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596136423208e1" y3="1.352821085130e1" z3="-2.115642972393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599418931796e1" y3="1.494495814118e1" z3="3.161105574708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721723600311e1" y3="1.562388243018e1" z3="3.734732531694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967895418757e1" y3="1.278499134562e1" z3="2.317320834274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847553505562e1" y3="1.350638188219e1" z3="2.037024523570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845914193040e1" y3="1.490347368202e1" z3="2.894195878009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968857594074e1" y3="1.561245814631e1" z3="2.324377741839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.872189983705e-4" y3="1.709990843510e1" z3="-1.298072505566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229208556051e0" y3="1.776704443603e1" z3="2.738095955217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215027029683e0" y3="1.917817706389e1" z3="3.108878966514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.238941917656e-2" y3="1.987289408938e1" z3="2.194304490210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473591246958e0" y3="1.702652365059e1" z3="2.219424265327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267730360479e0" y3="1.777008924399e1" z3="1.451186517763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264542202017e0" y3="1.915234528216e1" z3="2.424121727080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504473475890e0" y3="1.986646345071e1" z3="2.569158323254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903080114238e0" y3="1.700472614723e1" z3="3.130836520226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704048563303e0" y3="1.772980814779e1" z3="3.520677729606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718485147664e0" y3="1.915782045673e1" z3="3.037225943729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946114645825e0" y3="1.987772697454e1" z3="1.999997420265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400141266371e0" y3="1.697834552242e1" z3="-8.998206962427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122463504816e0" y3="1.773154376236e1" z3="-1.321837242392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164006653596e0" y3="1.917771017546e1" z3="1.614149929287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383988277868e0" y3="1.985346728824e1" z3="9.473881733554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849946181416e0" y3="1.702890368548e1" z3="1.625262420868e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644380925040e0" y3="1.773175556213e1" z3="7.316316631914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630355559935e0" y3="1.913068051630e1" z3="9.611179947767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860270390571e0" y3="1.983332482779e1" z3="1.216859629923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230511589503e1" y3="1.698526149253e1" z3="-2.942586360442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106001514331e1" y3="1.771720528103e1" z3="-5.843176783496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108054637914e1" y3="1.911993506210e1" z3="6.747755904091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231179493442e1" y3="1.984773349058e1" z3="9.717551300418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479001474527e1" y3="1.703239043858e1" z3="2.299919289879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358749867144e1" y3="1.774265739556e1" z3="-1.830647926192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354486226984e1" y3="1.918067152519e1" z3="3.595897536056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475732112085e1" y3="1.987671248353e1" z3="3.690689107690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722530506500e1" y3="1.704171251409e1" z3="4.341647761259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599884308538e1" y3="1.774757651344e1" z3="3.290490429131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600691054836e1" y3="1.916348920304e1" z3="1.343325780701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721863913125e1" y3="1.984042806479e1" z3="8.319721332938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968682587769e1" y3="1.704890088262e1" z3="3.326125799500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845458654148e1" y3="1.775591139560e1" z3="4.223979009063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844752563769e1" y3="1.916660696754e1" z3="2.959537414510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967509668677e1" y3="1.988812497720e1" z3="2.385269744395e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.262818477619e-1" y3="1.652396976856e1" z3="-1.484069348769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679862235875e0" y3="1.730985492593e1" z3="-1.308710715531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305204006911e1" y3="1.734741024582e1" z3="-1.489238785532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390149781890e0" y3="1.412320045177e1" z3="-1.575155411532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041773104631e1" y3="1.509390649848e1" z3="-1.398512995893e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658823145968e1" y3="1.322967750281e1" z3="-1.308073120713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.158910055349e0" y3="9.779282355013e0" z3="-1.355491796865e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.898903290935e0" y3="8.886635292022e0" z3="-1.573487734458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351606780889e1" y3="9.898961481762e0" z3="-1.472578928547e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112757304179e0" y3="8.752447925066e0" z3="-1.542505562585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043300572253e1" y3="8.723971294789e0" z3="-1.485761729943e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788745910746e1" y3="6.764278868613e0" z3="-1.298742878618e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768189937698e0" y3="2.614904448606e0" z3="-1.558319814584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494343487878e0" y3="2.635991466988e0" z3="-1.510569898015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395271769646e1" y3="2.637825579441e0" z3="-1.342798315479e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294559143831e0" y3="1.482213514896e0" z3="-1.424562010749e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772016424736e0" y3="1.519965356197e0" z3="-1.402318945313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659358505103e1" y3="2.573458555013e-1" z3="-1.593708432243e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0143,-.016,.0306;-1.1871,.694,-.0808;-1.1515,2.1386,-.3377;.0339,2.8903,.0595;2.5177,-.0051,.0718;1.2726,.682,-.2222;1.2796,2.1926,-.1374;2.517,2.8682,.1822;4.953,.0178,.0332;3.7116,.7213,-.0001;3.6881,2.1437,.0186;4.9056,2.8927,-.1942;7.379,-.0126,-.0505;6.182,.6908,-.1288;6.2084,2.1444,-.3581;7.403,2.8775,.0255;9.8827,-.0164,.1082;8.6516,.6863,-.227;8.6624,2.1919,-.0944;9.8668,2.8536,.37;12.3027,-.011,.2043;11.068,.7018,.2184;11.0674,2.1389,.3596;12.2765,2.8613,.4053;14.7202,.0155,-.0472;13.5166,.693,.098;13.473,2.152,-.0496;14.7457,2.9034,-.1157;17.2469,-.0284,-.3273;15.942,.739,-.3946;15.9957,2.1684,-.1325;17.1955,2.8349,-.0649;19.6971,.0239,.0232;18.4702,.7384,-.1255;18.4283,2.1158,-.147;19.6619,2.8769,-.2907;.0149,4.2449,.3234;-1.2352,4.9567,.3425;-1.2318,6.3825,.5008;-.0021,7.0923,.5367;2.4969,4.2739,.3814;1.2554,4.9771,.4575;1.2424,6.3757,.5166;2.4756,7.1106,.3901;4.9366,4.2869,.2127;3.7206,4.98,.3863;3.7301,6.402,.3295;4.9267,7.0711,.0783;7.3887,4.2399,.2531;6.1523,4.9627,.2487;6.1646,6.3835,.169;7.39,7.05,.0697;9.8467,4.2544,.5445;8.6154,4.9541,.4293;8.6088,6.3598,.298;9.8491,7.0505,.2618;12.2981,4.2558,.5525;11.0738,4.9705,.6322;11.055,6.3908,.4937;12.3026,7.1165,.4064;14.7569,4.3046,.2785;13.5464,4.984,.4855;13.5416,6.398,.4918;14.7696,7.0961,.3486;17.22,4.2674,.0651;15.9863,4.9869,.2036;15.9759,6.3871,.2348;17.1867,7.1252,-.0767;19.6781,4.2721,.1296;18.4365,4.9365,.1427;18.4829,6.381,-.0218;19.686,7.1055,.3504;-.0278,8.4899,.3849;-1.2274,9.2197,.3627;-1.2316,10.6526,.2478;-.0235,11.3749,.0629;2.4533,8.475,.1978;1.2001,9.168,.0063;1.2196,10.6424,-.1935;2.4896,11.3587,.0166;4.9,8.4644,-.358;3.6336,9.2111,-.2381;3.6869,10.6563,.0055;4.9141,11.339,.1601;7.4153,8.4761,-.2455;6.1573,9.2423,-.3836;6.1519,10.6491,.0362;7.3612,11.3148,.2162;9.8373,8.4529,-.1606;8.6221,9.2202,.0437;8.6108,10.5905,.1524;9.8545,11.311,.1789;12.3204,8.4506,.0448;11.1094,9.1961,-.2894;11.0796,10.6428,-.013;12.2817,11.3457,.0679;14.7942,8.4918,.0809;13.5539,9.1242,-.2564;13.5328,10.6905,-.2745;14.7701,11.3793,.0037;17.2127,8.5572,.1652;15.9841,9.2353,.0682;15.9846,10.6642,.0135;17.2224,11.3361,.1094;19.6616,8.5112,.365;18.4251,9.2287,.2827;18.4259,10.6528,.274;19.6685,11.3613,.2708;-.0084,12.7544,-.0198;-1.2085,13.4955,.1126;-1.2297,14.9026,.0253;-.0183,15.635,-.3472;2.4925,12.7541,.0813;1.2587,13.4438,-.2826;1.2804,14.9207,-.3691;2.4904,15.6246,.0717;4.912,12.7512,.328;3.6901,13.4653,.2351;3.6835,14.9019,.2451;4.9139,15.6021,.3421;7.3717,12.7379,.3754;6.1477,13.4562,.4056;6.1524,14.8757,.3704;7.3796,15.5498,.2432;9.8454,12.7228,.2602;8.5985,13.4432,.3177;8.5829,14.8461,.2128;9.8049,15.5695,-.171;12.2926,12.7388,.279;11.0633,13.4147,.243;11.0919,14.8269,-.1062;12.3335,15.5647,.0337;14.7282,12.7767,.1876;13.5258,13.4675,.286;13.5205,14.9037,.2358;14.769,15.6347,.3054;17.2491,12.7782,-.0903;15.9614,13.5282,-.0212;15.9942,14.945,.3161;17.2172,15.6239,.3735;19.679,12.785,.2317;18.4755,13.5064,.2037;18.4591,14.9035,.2894;19.6886,15.6125,.2324;.0006,17.0999,-.1298;-1.2292,17.767,.2738;-1.215,19.1782,.3109;.0224,19.8729,.2194;2.4736,17.0265,.2219;1.2677,17.7701,.1451;1.2645,19.1523,.2424;2.5045,19.8665,.2569;4.9031,17.0047,.3131;3.704,17.7298,.3521;3.7185,19.1578,.3037;4.9461,19.8777,.2;7.4001,16.9783,-.09;6.1225,17.7315,-.0132;6.164,19.1777,.1614;7.384,19.8535,.0947;9.8499,17.0289,.0016;8.6444,17.7318,.0732;8.6304,19.1307,.0961;9.8603,19.8333,.1217;12.3051,16.9853,-.2943;11.06,17.7172,-.0584;11.0805,19.1199,.0675;12.3118,19.8477,.0972;14.79,17.0324,.23;13.5875,17.7427,-.1831;13.5449,19.1807,.036;14.7573,19.8767,.0369;17.2253,17.0417,.4342;15.9988,17.7476,.329;16.0069,19.1635,.1343;17.2186,19.8404,.0832;19.6868,17.0489,.3326;18.4546,17.7559,.4224;18.4475,19.1666,.296;19.6751,19.8881,.2385;-.1263,16.524,-1.4841;6.6799,17.3099,-1.3087;13.052,17.3474,-1.4892;1.3901,14.1232,-1.5752;10.4177,15.0939,-1.3985;16.5882,13.2297,-1.3081;1.1589,9.7793,-1.3555;6.8989,8.8866,-1.5735;13.5161,9.899,-1.4726;4.1128,8.7524,-1.5425;10.433,8.724,-1.4858;17.8875,6.7643,-1.2987;-1.7682,2.6149,-1.5583;5.4943,2.636,-1.5106;13.9527,2.6378,-1.3428;1.2946,1.4822,-1.4246;8.772,1.52,-1.4023;16.5936,.2573,-1.5937;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="140">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.425277995327e-2" y3="-1.598547420613e-2" z3="3.058981991112e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187065888389e0" y3="6.939980572107e-1" z3="-8.077212088093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151488601987e0" y3="2.138610182723e0" z3="-3.376723801147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.385657842539e-2" y3="2.890303498853e0" z3="5.945418213431e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517659132702e0" y3="-5.117292134006e-3" z3="7.178622422106e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272635210683e0" y3="6.819539714779e-1" z3="-2.221509751690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279567626373e0" y3="2.192586027961e0" z3="-1.374050721694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516980023979e0" y3="2.868196479534e0" z3="1.821680945007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952995833594e0" y3="1.782522097379e-2" z3="3.317220111025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711580288231e0" y3="7.212996003617e-1" z3="-9.723414493508e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688138516822e0" y3="2.143698221756e0" z3="1.864095057965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905598911325e0" y3="2.892723549911e0" z3="-1.941562288467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378967432724e0" y3="-1.262290253729e-2" z3="-5.051151074103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181968663812e0" y3="6.907749227280e-1" z3="-1.288420346621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208388919654e0" y3="2.144407190804e0" z3="-3.580510748139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402979058462e0" y3="2.877544203432e0" z3="2.551836180267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882740223897e0" y3="-1.639287337339e-2" z3="1.081861029079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651552495707e0" y3="6.862889987819e-1" z3="-2.270017138808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662446490213e0" y3="2.191893420375e0" z3="-9.441758330552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866778504811e0" y3="2.853564970714e0" z3="3.699826108373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230272660778e1" y3="-1.100591082356e-2" z3="2.042533694457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106795898999e1" y3="7.017970295433e-1" z3="2.183846038400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106736836508e1" y3="2.138860081212e0" z3="3.595521749286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227647367307e1" y3="2.861279965560e0" z3="4.052557899437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472018778231e1" y3="1.548165400265e-2" z3="-4.720221136251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351664857400e1" y3="6.930336406677e-1" z3="9.799042813882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347298401039e1" y3="2.152012754124e0" z3="-4.962508043268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474573657240e1" y3="2.903405397519e0" z3="-1.156614902179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724694512203e1" y3="-2.837654656816e-2" z3="-3.272748403330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594196626881e1" y3="7.389701454818e-1" z3="-3.945754881784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599568998406e1" y3="2.168436279871e0" z3="-1.324622138236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719547937807e1" y3="2.834895549377e0" z3="-6.487027554742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969707501725e1" y3="2.393614522320e-2" z3="2.318165466594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847016100910e1" y3="7.384219236817e-1" z3="-1.255137928418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842825845171e1" y3="2.115849100625e0" z3="-1.469681826010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966187995608e1" y3="2.876942142509e0" z3="-2.906797261696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485566116323e-2" y3="4.244902193591e0" z3="3.233590922104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235245680708e0" y3="4.956657236458e0" z3="3.425429227422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231758835577e0" y3="6.382532447489e0" z3="5.008028856673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.128736746321e-3" y3="7.092333909529e0" z3="5.366970695831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496925558585e0" y3="4.273938400672e0" z3="3.814351703284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255396287937e0" y3="4.977079021373e0" z3="4.575360743846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242398127261e0" y3="6.375657325800e0" z3="5.166375355427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475642959200e0" y3="7.110646275250e0" z3="3.901385520538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936574535798e0" y3="4.286865075457e0" z3="2.127374392544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720633694609e0" y3="4.979976358878e0" z3="3.862862084299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730062748458e0" y3="6.401964809442e0" z3="3.295155934769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926717934145e0" y3="7.071082771645e0" z3="7.830132293882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388679084135e0" y3="4.239861802783e0" z3="2.530880437357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152318423315e0" y3="4.962661156574e0" z3="2.487229736271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164605109860e0" y3="6.383486109103e0" z3="1.689508299362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390031779710e0" y3="7.049967421992e0" z3="6.970398097880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846704656298e0" y3="4.254365564129e0" z3="5.445335366592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615436432353e0" y3="4.954099487602e0" z3="4.292952115873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608840995864e0" y3="6.359842711604e0" z3="2.979556265365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849082353785e0" y3="7.050497762778e0" z3="2.617767614519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229806048851e1" y3="4.255817317897e0" z3="5.524663559489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107376746429e1" y3="4.970470253336e0" z3="6.322117260881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105496002831e1" y3="6.390829645575e0" z3="4.936858672707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230264703485e1" y3="7.116490265099e0" z3="4.063703827063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475691101123e1" y3="4.304584948014e0" z3="2.784616846817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354641644454e1" y3="4.983972385515e0" z3="4.855196765705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354157051114e1" y3="6.398014760482e0" z3="4.918266870704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476961596315e1" y3="7.096136681197e0" z3="3.485993351344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722003019579e1" y3="4.267368060089e0" z3="6.513385843108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598628498279e1" y3="4.986919402611e0" z3="2.036466089371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597594520825e1" y3="6.387066739499e0" z3="2.348339672380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718667180032e1" y3="7.125204473192e0" z3="-7.665782183755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967812067903e1" y3="4.272131670467e0" z3="1.296232883143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843646807046e1" y3="4.936542554390e0" z3="1.427435406618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848293711949e1" y3="6.380988337648e0" z3="-2.181749357618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968599506804e1" y3="7.105507773165e0" z3="3.503786095725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.777356808983e-2" y3="8.489924997962e0" z3="3.848637628557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227354926858e0" y3="9.219706243910e0" z3="3.627164864715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231628309000e0" y3="1.065264648765e1" z3="2.478467334731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348569162386e-2" y3="1.137490105544e1" z3="6.291468575114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453336533483e0" y3="8.474950753064e0" z3="1.978433456304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200108563358e0" y3="9.167975332232e0" z3="6.260994354187e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219641232617e0" y3="1.064240449741e1" z3="-1.935305599592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489569150881e0" y3="1.135872839332e1" z3="1.659694981487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900028921422e0" y3="8.464380912343e0" z3="-3.580379286815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633580597225e0" y3="9.211143165933e0" z3="-2.380511464134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686899848903e0" y3="1.065625362484e1" z3="5.526845599746e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914138122623e0" y3="1.133896477540e1" z3="1.601322655694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415301779331e0" y3="8.476124822303e0" z3="-2.455366808503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157261965880e0" y3="9.242292690816e0" z3="-3.835903342866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151904168740e0" y3="1.064906078557e1" z3="3.622590549971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361218861213e0" y3="1.131480025489e1" z3="2.161662481595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837256251270e0" y3="8.452934257881e0" z3="-1.606072666128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622143487068e0" y3="9.220175906940e0" z3="4.370170845731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610788633420e0" y3="1.059052127384e1" z3="1.523958642549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.854532110382e0" y3="1.131101057377e1" z3="1.788917985259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232036331709e1" y3="8.450641936037e0" z3="4.479892829696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110935003595e1" y3="9.196096991527e0" z3="-2.893623081535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107962692129e1" y3="1.064282887448e1" z3="-1.304627303209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228165801302e1" y3="1.134569646884e1" z3="6.791135307068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479419581410e1" y3="8.491827112743e0" z3="8.086436351402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355388984272e1" y3="9.124248791060e0" z3="-2.564309854607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353283873696e1" y3="1.069050790740e1" z3="-2.744938661230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477013043419e1" y3="1.137927288071e1" z3="3.717110014105e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721274967234e1" y3="8.557233688301e0" z3="1.652095220368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598409209600e1" y3="9.235315319738e0" z3="6.818134217378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598463200836e1" y3="1.066424300673e1" z3="1.351119559018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722237413450e1" y3="1.133607438837e1" z3="1.093547867627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966162933481e1" y3="8.511218383348e0" z3="3.650281705292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842507032829e1" y3="9.228690619141e0" z3="2.827365748206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842585281483e1" y3="1.065281514636e1" z3="2.740253863743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966846877637e1" y3="1.136128195988e1" z3="2.707779268394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.407649095417e-3" y3="1.275440803686e1" z3="-1.981822155973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.208534012754e0" y3="1.349554159341e1" z3="1.126010111705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229657740705e0" y3="1.490261974478e1" z3="2.533527050100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.829069805234e-2" y3="1.563498406854e1" z3="-3.471643560091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492539804991e0" y3="1.275409168820e1" z3="8.132811610411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258665001684e0" y3="1.344379841582e1" z3="-2.826299237375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280378166294e0" y3="1.492070561894e1" z3="-3.690521835648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490409305294e0" y3="1.562457597155e1" z3="7.169260792004e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912005826417e0" y3="1.275122200207e1" z3="3.280374746372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690129938326e0" y3="1.346534954382e1" z3="2.351194714243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683514766647e0" y3="1.490194245973e1" z3="2.450543205454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913883008775e0" y3="1.560212578325e1" z3="3.420906075169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371656578328e0" y3="1.273786012061e1" z3="3.754438321794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147655553620e0" y3="1.345623962279e1" z3="4.056450844395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152446567266e0" y3="1.487569288307e1" z3="3.703932637203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379625531660e0" y3="1.554984086711e1" z3="2.432315165149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845387690780e0" y3="1.272281220837e1" z3="2.601915228487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598545521873e0" y3="1.344319397334e1" z3="3.177486246638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582928687827e0" y3="1.484613516851e1" z3="2.128411578589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804894536338e0" y3="1.556945342074e1" z3="-1.709761647753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229260965635e1" y3="1.273883779431e1" z3="2.790373577480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106330333238e1" y3="1.341469077061e1" z3="2.429933017713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109194700010e1" y3="1.482691563795e1" z3="-1.061504331489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233345349812e1" y3="1.556468220158e1" z3="3.370776116373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472819039071e1" y3="1.277666256048e1" z3="1.876138249745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352576759081e1" y3="1.346754263174e1" z3="2.859992227593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352048697787e1" y3="1.490367889121e1" z3="2.357854170434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476898020817e1" y3="1.563471579371e1" z3="3.053719263338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724914460895e1" y3="1.277823969971e1" z3="-9.028138042495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596136423208e1" y3="1.352821085130e1" z3="-2.115642972393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599418931796e1" y3="1.494495814118e1" z3="3.161105574708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721723600311e1" y3="1.562388243018e1" z3="3.734732531694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967895418757e1" y3="1.278499134562e1" z3="2.317320834274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847553505562e1" y3="1.350638188219e1" z3="2.037024523570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845914193040e1" y3="1.490347368202e1" z3="2.894195878009e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968857594074e1" y3="1.561245814631e1" z3="2.324377741839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.872189983705e-4" y3="1.709990843510e1" z3="-1.298072505566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229208556051e0" y3="1.776704443603e1" z3="2.738095955217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215027029683e0" y3="1.917817706389e1" z3="3.108878966514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.238941917656e-2" y3="1.987289408938e1" z3="2.194304490210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473591246958e0" y3="1.702652365059e1" z3="2.219424265327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267730360479e0" y3="1.777008924399e1" z3="1.451186517763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264542202017e0" y3="1.915234528216e1" z3="2.424121727080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504473475890e0" y3="1.986646345071e1" z3="2.569158323254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.903080114238e0" y3="1.700472614723e1" z3="3.130836520226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704048563303e0" y3="1.772980814779e1" z3="3.520677729606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718485147664e0" y3="1.915782045673e1" z3="3.037225943729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946114645825e0" y3="1.987772697454e1" z3="1.999997420265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400141266371e0" y3="1.697834552242e1" z3="-8.998206962427e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122463504816e0" y3="1.773154376236e1" z3="-1.321837242392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164006653596e0" y3="1.917771017546e1" z3="1.614149929287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383988277868e0" y3="1.985346728824e1" z3="9.473881733554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849946181416e0" y3="1.702890368548e1" z3="1.625262420868e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.644380925040e0" y3="1.773175556213e1" z3="7.316316631914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630355559935e0" y3="1.913068051630e1" z3="9.611179947767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860270390571e0" y3="1.983332482779e1" z3="1.216859629923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230511589503e1" y3="1.698526149253e1" z3="-2.942586360442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106001514331e1" y3="1.771720528103e1" z3="-5.843176783496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108054637914e1" y3="1.911993506210e1" z3="6.747755904091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231179493442e1" y3="1.984773349058e1" z3="9.717551300418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479001474527e1" y3="1.703239043858e1" z3="2.299919289879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358749867144e1" y3="1.774265739556e1" z3="-1.830647926192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354486226984e1" y3="1.918067152519e1" z3="3.595897536056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475732112085e1" y3="1.987671248353e1" z3="3.690689107690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722530506500e1" y3="1.704171251409e1" z3="4.341647761259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599884308538e1" y3="1.774757651344e1" z3="3.290490429131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600691054836e1" y3="1.916348920304e1" z3="1.343325780701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721863913125e1" y3="1.984042806479e1" z3="8.319721332938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968682587769e1" y3="1.704890088262e1" z3="3.326125799500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845458654148e1" y3="1.775591139560e1" z3="4.223979009063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844752563769e1" y3="1.916660696754e1" z3="2.959537414510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967509668677e1" y3="1.988812497720e1" z3="2.385269744395e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.262818477619e-1" y3="1.652396976856e1" z3="-1.484069348769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679862235875e0" y3="1.730985492593e1" z3="-1.308710715531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305204006911e1" y3="1.734741024582e1" z3="-1.489238785532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390149781890e0" y3="1.412320045177e1" z3="-1.575155411532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041773104631e1" y3="1.509390649848e1" z3="-1.398512995893e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658823145968e1" y3="1.322967750281e1" z3="-1.308073120713e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.158910055349e0" y3="9.779282355013e0" z3="-1.355491796865e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.898903290935e0" y3="8.886635292022e0" z3="-1.573487734458e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351606780889e1" y3="9.898961481762e0" z3="-1.472578928547e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112757304179e0" y3="8.752447925066e0" z3="-1.542505562585e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043300572253e1" y3="8.723971294789e0" z3="-1.485761729943e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788745910746e1" y3="6.764278868613e0" z3="-1.298742878618e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768189937698e0" y3="2.614904448606e0" z3="-1.558319814584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.494343487878e0" y3="2.635991466988e0" z3="-1.510569898015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.395271769646e1" y3="2.637825579441e0" z3="-1.342798315479e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.294559143831e0" y3="1.482213514896e0" z3="-1.424562010749e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772016424736e0" y3="1.519965356197e0" z3="-1.402318945313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659358505103e1" y3="2.573458555013e-1" z3="-1.593708432243e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0143,-.016,.0306;-1.1871,.694,-.0808;-1.1515,2.1386,-.3377;.0339,2.8903,.0595;2.5177,-.0051,.0718;1.2726,.682,-.2222;1.2796,2.1926,-.1374;2.517,2.8682,.1822;4.953,.0178,.0332;3.7116,.7213,-.0001;3.6881,2.1437,.0186;4.9056,2.8927,-.1942;7.379,-.0126,-.0505;6.182,.6908,-.1288;6.2084,2.1444,-.3581;7.403,2.8775,.0255;9.8827,-.0164,.1082;8.6516,.6863,-.227;8.6624,2.1919,-.0944;9.8668,2.8536,.37;12.3027,-.011,.2043;11.068,.7018,.2184;11.0674,2.1389,.3596;12.2765,2.8613,.4053;14.7202,.0155,-.0472;13.5166,.693,.098;13.473,2.152,-.0496;14.7457,2.9034,-.1157;17.2469,-.0284,-.3273;15.942,.739,-.3946;15.9957,2.1684,-.1325;17.1955,2.8349,-.0649;19.6971,.0239,.0232;18.4702,.7384,-.1255;18.4283,2.1158,-.147;19.6619,2.8769,-.2907;.0149,4.2449,.3234;-1.2352,4.9567,.3425;-1.2318,6.3825,.5008;-.0021,7.0923,.5367;2.4969,4.2739,.3814;1.2554,4.9771,.4575;1.2424,6.3757,.5166;2.4756,7.1106,.3901;4.9366,4.2869,.2127;3.7206,4.98,.3863;3.7301,6.402,.3295;4.9267,7.0711,.0783;7.3887,4.2399,.2531;6.1523,4.9627,.2487;6.1646,6.3835,.169;7.39,7.05,.0697;9.8467,4.2544,.5445;8.6154,4.9541,.4293;8.6088,6.3598,.298;9.8491,7.0505,.2618;12.2981,4.2558,.5525;11.0738,4.9705,.6322;11.055,6.3908,.4937;12.3026,7.1165,.4064;14.7569,4.3046,.2785;13.5464,4.984,.4855;13.5416,6.398,.4918;14.7696,7.0961,.3486;17.22,4.2674,.0651;15.9863,4.9869,.2036;15.9759,6.3871,.2348;17.1867,7.1252,-.0767;19.6781,4.2721,.1296;18.4365,4.9365,.1427;18.4829,6.381,-.0218;19.686,7.1055,.3504;-.0278,8.4899,.3849;-1.2274,9.2197,.3627;-1.2316,10.6526,.2478;-.0235,11.3749,.0629;2.4533,8.475,.1978;1.2001,9.168,.0063;1.2196,10.6424,-.1935;2.4896,11.3587,.0166;4.9,8.4644,-.358;3.6336,9.2111,-.2381;3.6869,10.6563,.0055;4.9141,11.339,.1601;7.4153,8.4761,-.2455;6.1573,9.2423,-.3836;6.1519,10.6491,.0362;7.3612,11.3148,.2162;9.8373,8.4529,-.1606;8.6221,9.2202,.0437;8.6108,10.5905,.1524;9.8545,11.311,.1789;12.3204,8.4506,.0448;11.1094,9.1961,-.2894;11.0796,10.6428,-.013;12.2817,11.3457,.0679;14.7942,8.4918,.0809;13.5539,9.1242,-.2564;13.5328,10.6905,-.2745;14.7701,11.3793,.0037;17.2127,8.5572,.1652;15.9841,9.2353,.0682;15.9846,10.6642,.0135;17.2224,11.3361,.1094;19.6616,8.5112,.365;18.4251,9.2287,.2827;18.4259,10.6528,.274;19.6685,11.3613,.2708;-.0084,12.7544,-.0198;-1.2085,13.4955,.1126;-1.2297,14.9026,.0253;-.0183,15.635,-.3472;2.4925,12.7541,.0813;1.2587,13.4438,-.2826;1.2804,14.9207,-.3691;2.4904,15.6246,.0717;4.912,12.7512,.328;3.6901,13.4653,.2351;3.6835,14.9019,.2451;4.9139,15.6021,.3421;7.3717,12.7379,.3754;6.1477,13.4562,.4056;6.1524,14.8757,.3704;7.3796,15.5498,.2432;9.8454,12.7228,.2602;8.5985,13.4432,.3177;8.5829,14.8461,.2128;9.8049,15.5695,-.171;12.2926,12.7388,.279;11.0633,13.4147,.243;11.0919,14.8269,-.1062;12.3335,15.5647,.0337;14.7282,12.7767,.1876;13.5258,13.4675,.286;13.5205,14.9037,.2358;14.769,15.6347,.3054;17.2491,12.7782,-.0903;15.9614,13.5282,-.0212;15.9942,14.945,.3161;17.2172,15.6239,.3735;19.679,12.785,.2317;18.4755,13.5064,.2037;18.4591,14.9035,.2894;19.6886,15.6125,.2324;.0006,17.0999,-.1298;-1.2292,17.767,.2738;-1.215,19.1782,.3109;.0224,19.8729,.2194;2.4736,17.0265,.2219;1.2677,17.7701,.1451;1.2645,19.1523,.2424;2.5045,19.8665,.2569;4.9031,17.0047,.3131;3.704,17.7298,.3521;3.7185,19.1578,.3037;4.9461,19.8777,.2;7.4001,16.9783,-.09;6.1225,17.7315,-.0132;6.164,19.1777,.1614;7.384,19.8535,.0947;9.8499,17.0289,.0016;8.6444,17.7318,.0732;8.6304,19.1307,.0961;9.8603,19.8333,.1217;12.3051,16.9853,-.2943;11.06,17.7172,-.0584;11.0805,19.1199,.0675;12.3118,19.8477,.0972;14.79,17.0324,.23;13.5875,17.7427,-.1831;13.5449,19.1807,.036;14.7573,19.8767,.0369;17.2253,17.0417,.4342;15.9988,17.7476,.329;16.0069,19.1635,.1343;17.2186,19.8404,.0832;19.6868,17.0489,.3326;18.4546,17.7559,.4224;18.4475,19.1666,.296;19.6751,19.8881,.2385;-.1263,16.524,-1.4841;6.6799,17.3099,-1.3087;13.052,17.3474,-1.4892;1.3901,14.1232,-1.5752;10.4177,15.0939,-1.3985;16.5882,13.2297,-1.3081;1.1589,9.7793,-1.3555;6.8989,8.8866,-1.5735;13.5161,9.899,-1.4726;4.1128,8.7524,-1.5425;10.433,8.724,-1.4858;17.8875,6.7643,-1.2987;-1.7682,2.6149,-1.5583;5.4943,2.636,-1.5106;13.9527,2.6378,-1.3428;1.2946,1.4822,-1.4246;8.772,1.52,-1.4023;16.5936,.2573,-1.5937;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5917586</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7184321</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0218525</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6198068</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5821243</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0579278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5913082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6372468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0349381</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5913410</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5988447</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332734</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5905500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5891113</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299167</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5904133</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5886450</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292969</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5891550</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903281</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5895231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292222</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903849</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5898915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292071</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.589909</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.064093398909e-3 -5.503172628604e-3 9.741356770916e-3 -1.349024831390e-2 -3.251835299829e-2 -1.420847639593e-2 7.872253917516e-3 1.323570443509e-2 1.123575330597e-3 1.262147253158e-2 3.060909634549e-3 1.034892556785e-2 8.257153402013e-3 -1.015135875942e-2 1.307411817976e-2 -1.285128871548e-2 -5.636758678380e-3 1.908990697599e-2 -1.007958644733e-2 1.257282351929e-4 -3.464990126194e-2 -5.471772161236e-3 1.175820037717e-2 -2.787387496781e-2 -9.689082333888e-3 -1.146219370830e-2 2.489663411339e-2 -1.188599544251e-2 -1.253013293573e-2 -2.945143980340e-3 3.893695254112e-3 9.981724186825e-3 -8.352837151050e-3 1.436786071067e-2 -2.937432243341e-2 -3.774375625309e-2 2.435606166114e-2 -1.553097959227e-2 9.043452499088e-3 8.626522686356e-3 9.134047975383e-3 8.353306330797e-3 5.889654900958e-3 4.154465014931e-3 -3.162244758127e-3 -1.766796544702e-2 -3.792924997034e-2 2.063609003764e-2 -1.019096706502e-2 -3.502387104221e-3 
-1.029004074795e-2 -4.655119861184e-2 5.991919844668e-3 6.838200253692e-3 2.087466237339e-3 -5.062424448548e-2 1.099983773636e-2 -1.432922315375e-2 8.905432151840e-3 8.440192944282e-3 5.752329519480e-3 -1.197695234739e-2 2.698005178863e-2 -1.686677927269e-2 -1.246956521059e-2 -6.415223602411e-4 -4.993882915012e-2 -4.397173587305e-3 -1.854420501331e-3 5.833631481705e-2 3.349660224149e-2 -1.909151379903e-2 -1.246265800196e-2 -5.007731578090e-3 2.982447944471e-2 2.617019029050e-2 1.614686229172e-2 8.160963586539e-4 5.095239032795e-3 -2.093288503676e-2 -2.456410346399e-3 -3.091657098632e-2 -2.134344496937e-2 -2.694262917027e-2 9.865086272951e-3 3.303683799544e-2 -2.936371203778e-2 -1.464078808768e-2 3.790324315344e-2 -1.661388557401e-3 -5.698130945573e-3 -7.231698494206e-2 -1.370386178036e-2 1.738257642686e-3 4.244719452222e-2 -2.772982063107e-3 8.526847127170e-3 -1.054254881894e-2 -1.590145609081e-2 8.771035431692e-3 3.985899271101e-2 -5.586968904351e-3 4.898342615858e-3 -5.205766969035e-2 5.495602357899e-3 
-4.017436729089e-2 2.806462050506e-2 2.998973347194e-2 -1.023162666024e-2 -1.514979197274e-2 -3.596475797478e-3 4.516270766165e-3 -3.445362958677e-2 -1.579356483732e-2 4.804449050452e-3 8.067101443828e-3 -2.056214019620e-3 5.112897754006e-3 -1.915082773669e-2 1.673590101473e-2 -7.677757685506e-3 -1.059671668104e-2 -7.782871803454e-3 -9.558000753724e-3 1.381612628279e-2 2.605194525126e-3 1.610240482732e-2 -2.274186236234e-3 4.524710599611e-3 -2.764425900618e-3 -2.923976626389e-2 2.168054154776e-2 1.379662623374e-2 2.012393754591e-3 -2.495820421578e-2 8.291522839477e-3 3.049076054612e-3 2.477210346329e-2 1.569717089380e-2 2.181646338839e-2 7.766163129161e-3 -1.075778960256e-2 -2.063000971619e-2 4.352402925284e-3 7.192198403122e-3 -2.334500766174e-2 -1.718039759219e-4 -3.117117536212e-2 1.988683136581e-2 -2.387764072474e-2 7.502308014271e-4 7.216176078764e-4 5.109041556071e-3 -1.380093132285e-2 6.779218695668e-4 1.069182270464e-2 -2.866820525248e-2 3.817869275954e-2 -1.718877343400e-2 -1.057362091737e-3 
4.723528083180e-2 1.085312691273e-2 3.855098755072e-2 6.748630818854e-3 1.775920396614e-2 3.180688925094e-2 -1.650200737300e-2 -4.494505585573e-3 -1.206586609663e-2 -8.961036089777e-3 -9.640635072552e-3 -2.878718293166e-2 5.247469975928e-3 -2.808210262098e-2 -7.865466758079e-3 1.132084048210e-2 -3.207529657447e-3 2.134607025460e-2 2.338139008323e-2 6.960195789413e-3 -5.199982850484e-3 -1.122318438961e-2 -4.277372124292e-2 -1.863517951352e-2 7.222591668651e-3 -3.794857433402e-2 -2.981831071149e-2 -2.172896354985e-2 -1.159049899374e-2 2.521962472546e-2 3.766900334034e-2 2.764446812097e-2 2.453742226665e-2 -6.479732240245e-3 3.459500299438e-2 1.805424688234e-2 2.513987769102e-2 -5.876804507934e-3 1.252361751336e-2 -1.480961516006e-2 9.783726135885e-3 -4.141033633106e-2 -1.465914265903e-2 8.480813814767e-3 3.225492149572e-2 -7.199341013717e-3 6.474253906468e-3 -3.024405001423e-2 3.127543951640e-3 2.077091350296e-3 2.692008581941e-2 1.520481759075e-2 -4.856515502176e-4 1.067423016975e-2 -1.819704429695e-2 
-1.947208962649e-2 -1.602762767531e-2 2.456814590231e-2 1.970984449481e-4 -2.423005266372e-3 3.010336207032e-3 1.746101580270e-3 2.806246429969e-2 2.203211785833e-2 -1.622193124952e-3 2.285598306073e-2 2.346850243525e-2 7.575768917332e-3 -1.728356971164e-2 3.515486380872e-2 1.600641853571e-2 3.153163952642e-2 -8.797796700974e-3 -8.895807716008e-3 1.145194816724e-2 -3.971097346624e-3 -3.025057174579e-3 -8.290681515987e-3 -1.209595202447e-2 3.289913243007e-3 -1.428071951951e-2 2.450504755239e-3 2.340746002237e-2 -1.949925844541e-2 -2.493327917528e-2 2.764443948740e-2 2.717149803784e-2 3.007197980932e-2 -7.120817061742e-3 -3.286865351693e-2 -3.775571980828e-2 -2.965037944397e-2 2.818579723543e-2 -3.946706829879e-3 2.330461348002e-2 -6.977946413510e-3 -3.337573875127e-2 -2.410019872053e-2 -2.526669278396e-2 -2.327132383756e-2 -1.518083947407e-3 8.761903233373e-3 4.264183759778e-2 -1.812526294721e-2 2.347860203586e-2 -1.060179050394e-2 3.199245383661e-3 -3.557876180636e-2 2.077892673648e-2 1.167111342636e-2 
2.883461278375e-2 1.431223206811e-2 -3.780797011126e-2 4.736597482782e-2 -1.115121210513e-2 -1.647507581769e-2 -3.661217547125e-3 1.377576845387e-3 -1.222084526295e-2 9.836844592182e-3 -1.765339496469e-2 3.272816744350e-2 -3.159855410861e-2 1.317625307345e-2 -8.471815437028e-4 9.886236667427e-3 -2.081279010567e-2 -7.961929708138e-3 -6.097673288317e-2 1.239736045120e-2 4.672966308294e-2 2.645348481854e-2 1.392991765142e-2 2.032113858833e-2 1.182528177206e-2 2.159852575617e-2 -2.155325294919e-2 4.926169027354e-2 -2.024096712755e-2 -2.757680311385e-2 2.333320886329e-2 -7.193447964413e-3 3.301837181715e-2 1.260084472670e-2 1.704469709903e-2 1.390705054108e-2 -4.163933116026e-3 -1.048984642394e-2 1.183668590184e-2 -2.687570270559e-2 6.754016534999e-2 -5.450853546872e-3 -5.247848893848e-2 -4.711648718662e-3 8.907761244587e-4 -1.018908279067e-3 -1.973528853543e-2 1.104462979046e-2 -5.264035857092e-3 4.981518106940e-3 4.717908423350e-3 2.948945086860e-2 1.630220701090e-2 3.816234908596e-5 1.348744567552e-2 
7.664905572625e-3 -2.487523128972e-2 -1.438192707037e-2 3.328136606632e-2 5.595820851651e-3 3.752085616708e-2 -8.338837218216e-4 2.429120056164e-2 1.315213278942e-2 -8.090445124277e-3 -2.164415804241e-4 2.561201113090e-2 -7.013374619795e-3 -3.935725712552e-3 -1.422966555998e-2 2.607782967595e-2 1.389364991725e-2 -1.175753506841e-2 -1.325912213435e-2 7.084474697608e-2 -2.289833556346e-2 7.573719786062e-3 -1.735072523255e-2 -2.331684926827e-2 6.287702286374e-3 -1.572494461676e-2 -1.175654749908e-2 -2.843499127815e-2 2.976248101404e-3 -4.051015722159e-2 4.340123229567e-2 -9.867903324984e-3 3.174370805659e-3 1.050303739193e-2 1.838964986446e-2 2.897460777382e-2 1.656693098340e-2 -4.493403036562e-2 7.232994224394e-3 -7.187352530942e-3 -2.928400540256e-2 1.171207603715e-2 -3.145825356742e-2 9.395716390222e-3 -2.630163773922e-2 2.998723381984e-2 2.742599850051e-2 -2.873798795238e-3 1.442288869093e-3 2.267396174511e-3 1.871274469750e-2 -1.630321335949e-2 -1.540859528345e-2 2.894555654194e-2 -2.939290490707e-2 
2.691596532304e-3 8.122880877356e-3 -1.006001910166e-2 -2.904546732761e-3 -2.933411390430e-2 2.270678005724e-2 3.787603285118e-3 4.536465091490e-2 1.536733953001e-3 1.005193331048e-2 -2.314857661299e-2 1.581643708017e-2 5.455630623760e-3 -5.043673305673e-4 9.486229430183e-3 9.263658389407e-3 -4.006302175273e-2 -2.481791707721e-4 -1.180350567818e-2 2.060894322279e-2 -1.417054439007e-2 -1.630599634747e-2 -6.165490646702e-3 -4.596054201104e-3 -1.573010738525e-2 1.559982194233e-2 1.694809627519e-2 7.221136883442e-3 8.801803060825e-3 1.693273934831e-2 8.608959479118e-3 -2.821648585952e-2 -2.530232363100e-2 -1.938501630187e-2 -3.973456369754e-2 6.038701107655e-4 2.946483720869e-2 2.696732780227e-2 3.454278093907e-2 -4.505819094714e-3 3.997218295997e-2 1.983295034826e-2 3.038860868969e-2 -4.190792573581e-2 1.146447177951e-2 1.184260369718e-2 4.405502461291e-2 -2.482884895875e-2 1.932397943050e-2 -2.422096691192e-3 4.807581117935e-3 2.174981868774e-2 3.147612684977e-2 -8.095436389990e-3 -5.392611953970e-3 
-7.444050231163e-2 2.733575507790e-3 3.296767231565e-2 2.254448261576e-2 4.313016747570e-2 -8.415318701498e-3 -2.694325789984e-2 -1.168906109472e-3 2.206141969506e-2 2.825366957829e-2 -3.118434921106e-3 -3.383852617331e-3 -1.321194206278e-2 -3.326007896860e-2 3.865198212147e-3 7.950261724496e-3 2.656082481308e-2 -2.580674911164e-3 2.549027547555e-2 -2.242664687321e-2 -5.718791133259e-3 1.596994650052e-2 2.233034765320e-2 -5.606566749006e-3 -1.559294252999e-2 4.107507804498e-3 -4.570474303471e-3 6.761132674550e-3 3.274278228081e-2 5.631124960678e-3 3.688420635916e-3 1.313749504685e-2 -2.727151470286e-3 -2.100628202126e-2 3.473074398110e-3 -8.830927157619e-3 -6.434821365907e-4 -2.915730373664e-2 -2.209446947078e-3 -3.461602544444e-2 -2.924160024426e-2 1.754508327804e-2 2.212826985550e-2 2.734949909443e-2 9.707354906767e-3 -1.910356682897e-2 -2.141611834680e-3 2.209505989342e-2 -3.399690027916e-2 3.297796426198e-2 -1.634965916500e-2 -5.852856188214e-3 -7.565713414752e-3 -5.109328449896e-3 1.880127210993e-2 
1.246689765281e-3 1.050432936157e-2 -5.289922515985e-3 -2.702499784226e-2 1.503943446939e-2 1.509203029548e-2 3.340907294284e-2 3.216356461518e-2 3.650528524810e-2 -4.788572738808e-4 1.576997003797e-2 1.493342647607e-2 1.396893539302e-2 3.275002858518e-2 6.064419122060e-2 -2.180846261534e-2 2.272936160886e-3 1.395189548060e-2 -2.274984288328e-2 -3.441653979271e-2 -6.153377509807e-3 -8.139535829252e-3 8.229576437333e-3 -4.042315866778e-3 1.117552766077e-2 -8.256769999736e-4 -1.989751366163e-2 3.206594845782e-2 -1.576676251217e-2 -1.007882415343e-2 -1.354676551284e-2 -2.513690283939e-2 -6.755679570486e-2 -5.181873090596e-2 -2.347623109566e-2 -1.922915829441e-2 -8.339786754025e-3 1.420760157928e-2 1.284812338821e-2 6.368617613574e-3 5.840675909255e-3 -1.051585398418e-2 8.674900955189e-4 -1.200167465433e-2 2.231362916920e-2 2.912156475210e-2 -9.412314146647e-3 -6.480287163817e-3 -2.070503374066e-2 -1.291678053084e-2 7.830364961419e-3 5.850307229207e-3 3.269541662147e-2 -1.661763058460e-3 -3.747882923829e-2 
-3.274533841203e-2 -1.324019906338e-2 -1.298544464385e-2 2.529414574319e-2 1.153236312499e-2 1.050287398443e-2 -2.185319716699e-2 2.086472055349e-2 2.235187329143e-2 2.470727750912e-2 1.576091708932e-2 -7.210140420287e-3 -5.159371355525e-4 -1.182368296399e-2 -1.262061570161e-2 -1.304768368696e-2 -2.723305979666e-3 -1.578377974056e-2 -1.093503611988e-2 2.492260384734e-2 -1.208564882674e-2 -6.886201902307e-3 -2.587879784095e-3 -2.426377713027e-2 -5.264709091156e-2 -6.470203894375e-3 -1.106260165967e-2 3.232079992377e-2 -7.489236222664e-3 -9.225707113635e-4 -9.748073040891e-3 -4.314734215906e-3 -3.748839807680e-3 -3.171000344271e-2 5.505764169764e-2 -3.958253658228e-3 1.465990908652e-2 9.640010897992e-3 3.561614888831e-3 1.063918904345e-2 -4.469111188905e-3 2.510959127675e-2 -2.674664195162e-2 -4.217871487172e-3 1.819325126285e-2 -6.018103115673e-3 -1.063545120030e-2 -9.181759328925e-3 2.312441411395e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">4.561758365936e-2 8.004970845723e-2 8.795695183016e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.444050231163e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.135341770926e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.444050231163e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016929144423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950262972562e-1 5.088596567059e-1 4.629022336897e-1 7.541392082650e-1 4.554460957811e-1 5.029503954253e-1 1.854389781356e-1 4.883313141876e-1 4.909226150652e-2 3.232273167157e-2 5.763524230767e-3 3.095098305988e-2 4.570546450765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021696223580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013351049038e-1 5.044704006646e-1 4.680527569338e-1 7.624180451320e-1 4.571857435644e-1 4.739214428232e-1 1.832710434622e-1 5.086314847498e-1 4.628812404998e-2 2.659108609832e-2 5.574371117243e-3 3.514140290890e-2 4.881521717161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988269037197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886162190049e-1 5.864795483593e-1 3.917262653348e-1 5.777710253049e-1 4.010645155958e-1 5.376917487121e-1 3.058775315516e-1 5.102327072909e-1 4.942688256230e-2 6.439692676618e-2 6.275643882864e-2 5.646819692266e-2 5.576103096278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033930124338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151912336911e-1 4.990469872181e-1 4.681111189379e-1 7.551586827556e-1 4.922829727741e-1 4.958944764046e-1 1.930230822928e-1 4.558722493031e-1 4.815223352334e-2 2.890418306712e-2 1.200345367939e-2 2.551060697045e-2 4.477884371990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013172043192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946399101575e-1 5.094423299733e-1 4.520221195331e-1 7.585625614542e-1 4.586570313776e-1 5.054136386337e-1 1.862871114314e-1 4.874288974116e-1 4.774397529899e-2 3.125458108294e-2 5.937423642849e-3 2.917260533355e-2 4.660985786106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996414470890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981502671129e-1 5.822854415497e-1 3.972448845335e-1 5.949913155153e-1 3.960417223024e-1 4.924257927702e-1 2.929020685167e-1 5.564576084370e-1 5.704710323580e-2 5.744049053616e-2 5.932134159083e-2 6.227532604291e-2 4.983110874650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981785690452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973704925266e-1 5.845289094453e-1 3.991336017240e-1 5.801929459508e-1 3.873892020050e-1 5.013785190475e-1 2.866169096449e-1 5.640113814650e-1 5.277977787084e-2 4.899547306296e-2 6.541488401246e-2 6.418941208335e-2 4.978418161319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018597779463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895915980337e-1 5.110300734257e-1 4.586334511192e-1 7.620262768754e-1 4.618863451618e-1 4.963915534249e-1 1.900688234674e-1 4.849786813933e-1 4.771113304312e-2 3.187843128531e-2 6.872946736734e-3 3.054563715293e-2 4.698282834323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989087678999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793137410601e-1 5.181502939269e-1 4.550052976515e-1 7.507552401446e-1 4.334038052794e-1 4.979485707870e-1 1.810308169764e-1 5.108690155194e-1 4.719891351038e-2 3.095769259532e-2 3.693439088775e-3 3.407277223947e-2 4.668808021965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998218310599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753920499368e-1 5.207019563506e-1 4.429363444060e-1 7.516544959181e-1 4.518616292388e-1 5.044854841619e-1 1.803701588228e-1 5.028171531414e-1 4.668065789271e-2 3.512626070536e-2 3.339271121287e-3 3.428608798113e-2 4.856676092195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008185213981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942184412452e-1 5.105461043641e-1 4.289252502562e-1 7.440691951277e-1 4.729846455924e-1 5.163591734300e-1 1.907563291524e-1 4.844058010569e-1 4.641493737577e-2 3.488902598061e-2 7.035752783270e-3 2.846734403048e-2 4.911321358609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973267555398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926162000459e-1 5.847643923178e-1 4.036482594183e-1 5.656129189361e-1 3.875231237457e-1 5.422953353789e-1 2.979371131563e-1 5.214412082593e-1 4.899927210968e-2 5.750517305872e-2 6.961812186235e-2 5.099463822539e-2 5.031179888342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019440774945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983848025064e-1 5.061565040333e-1 4.625131554829e-1 7.693941351657e-1 4.524876300893e-1 4.984489454584e-1 1.789558725364e-1 4.914616103549e-1 4.827941698146e-2 3.188664849638e-2 4.170328265038e-3 3.045506988793e-2 4.684665568688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019281207341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999741504102e-1 5.054975555593e-1 4.664317427887e-1 7.584797576611e-1 4.610935785920e-1 4.743993243850e-1 1.841063343846e-1 5.074567909064e-1 4.520433551484e-2 2.717192159057e-2 5.174490804862e-3 3.557362085760e-2 4.871760388595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996082241642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918998383688e-1 5.829866637538e-1 3.950546877477e-1 5.984767507074e-1 4.060196849228e-1 5.328245020005e-1 3.017384401953e-1 4.984710185490e-1 5.117318004037e-2 6.255887475807e-2 5.745667560447e-2 5.975290671760e-2 5.766901827637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033333180941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153271208594e-1 4.984067168380e-1 4.665127939793e-1 7.580207972544e-1 4.765690269155e-1 4.967418392033e-1 1.950478733846e-1 4.663467900857e-1 4.801102584779e-2 2.974128051769e-2 1.058071068421e-2 2.589343316157e-2 4.613377220921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012925542415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949392272777e-1 5.100401198526e-1 4.537923723588e-1 7.556477667654e-1 4.673259431951e-1 5.054174161256e-1 1.842516193768e-1 4.803918241842e-1 4.732773183762e-2 3.296640478455e-2 5.734670086069e-3 2.846587540260e-2 4.662457116817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992735075742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970131034454e-1 5.828530557385e-1 3.887721284582e-1 6.019175321661e-1 3.966152531640e-1 4.967806666639e-1 2.910459846079e-1 5.531453068386e-1 5.828399863893e-2 5.875311909125e-2 5.655094483665e-2 6.069676412521e-2 5.030721796734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979095620466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959226886195e-1 5.840617319459e-1 4.094931835473e-1 5.640273569353e-1 3.935707836504e-1 4.968588775574e-1 2.975923684175e-1 5.575198525714e-1 5.112248701583e-2 4.680969297698e-2 6.908065470921e-2 6.453970856117e-2 4.849623395781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012961604650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912279055272e-1 5.107325297846e-1 4.626960253016e-1 7.464296131503e-1 4.668987271205e-1 4.965915442607e-1 1.986587899508e-1 4.780821016977e-1 4.760013574746e-2 3.058377161783e-2 8.552688124944e-3 2.918656491331e-2 4.572120745327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997920592025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786706013702e-1 5.184760999325e-1 4.475435848815e-1 7.601210010792e-1 4.439216825697e-1 5.065559192900e-1 1.746120049458e-1 5.038237460105e-1 4.802215647057e-2 3.237884950800e-2 2.022727725375e-3 3.483850541643e-2 4.693371282506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999999762717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825240753289e-1 5.163309226682e-1 4.452906343265e-1 7.543800201232e-1 4.511131468358e-1 4.989148961423e-1 1.801690827788e-1 5.055319141938e-1 4.557812209724e-2 3.329764689876e-2 3.306887858393e-3 3.483482065178e-2 4.872759281313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994350027302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783089210041e-1 5.194565758141e-1 4.391447098534e-1 7.476812917524e-1 4.480705949745e-1 5.044357200080e-1 1.816656193315e-1 5.081743300343e-1 4.546919563951e-2 3.303653657983e-2 3.209789002472e-3 3.556731750561e-2 5.012942580224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016732931924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945578328345e-1 5.100013174130e-1 4.545599235044e-1 7.551861978189e-1 4.895942117905e-1 5.003820094548e-1 1.880299487110e-1 4.645525827372e-1 4.661173683271e-2 3.181565796562e-2 8.271363400854e-3 2.690515070145e-2 4.626499875945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010495992391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969505247645e-1 5.085095291904e-1 4.511234142980e-1 7.403220363972e-1 4.694619743888e-1 5.022090227709e-1 1.929827462026e-1 4.862531330381e-1 4.683216193134e-2 3.401562398824e-2 6.932456784786e-3 2.769708518630e-2 4.720628344955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023910275295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987879231345e-1 5.054784275787e-1 4.643908445641e-1 7.749933069647e-1 4.543686781870e-1 4.787290296237e-1 1.771278960854e-1 5.079477986458e-1 4.661448402397e-2 2.661316659099e-2 4.626521712598e-3 3.509055035545e-2 4.914164782768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985073206542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927047522669e-1 5.882362318638e-1 3.836923713810e-1 5.645073786025e-1 4.219181562416e-1 5.441427294748e-1 2.981717717366e-1 5.091628300438e-1 4.718418696116e-2 6.426777091021e-2 6.723550209998e-2 5.052831270409e-2 5.332121225532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972471244060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888166175827e-1 5.898418450612e-1 4.012350400245e-1 5.917151179520e-1 3.654977521091e-1 5.424064011899e-1 2.836818495223e-1 5.304447874870e-1 5.230816784437e-2 5.363204246754e-2 5.508849567922e-2 6.540646601123e-2 5.239666112955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982186752739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986330064071e-1 5.807440618148e-1 4.011657283112e-1 5.821538052272e-1 4.009559288480e-1 5.366718289139e-1 2.960097999064e-1 5.082100284748e-1 4.978411221649e-2 5.748010995173e-2 6.539745303313e-2 5.362811151083e-2 5.135277812348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992025408027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941909108049e-1 5.815536433584e-1 3.984034396963e-1 5.906417593296e-1 4.028420195847e-1 5.324362274978e-1 3.003580274237e-1 5.064241604730e-1 5.065665951071e-2 6.408814189405e-2 5.975981825920e-2 5.556186063334e-2 5.510873956074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033432016974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160762386546e-1 4.969249012966e-1 4.647032130979e-1 7.793541368483e-1 4.628734679145e-1 4.760115731290e-1 1.748083926617e-1 5.025091577989e-1 4.697004085072e-2 2.673901413192e-2 6.046720783612e-3 3.202392539488e-2 4.839123441128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000829284334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761655374180e-1 5.176290078857e-1 4.468976142190e-1 7.540418195105e-1 4.460044182619e-1 4.982394515702e-1 1.829498922067e-1 5.097160132068e-1 4.638057114117e-2 3.406803084755e-2 2.456193061123e-3 3.792113333350e-2 4.835960167170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994540849824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791417175406e-1 5.173677303332e-1 4.559360886187e-1 7.483727647481e-1 4.370591832732e-1 4.954110588774e-1 1.841979139101e-1 5.107851998693e-1 4.703914810515e-2 3.244009801312e-2 3.988587217655e-3 3.586260195880e-2 4.693875735898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012356145073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926436646278e-1 5.103252247002e-1 4.400177814340e-1 7.559631998183e-1 4.704022150086e-1 5.163030518559e-1 1.846626266045e-1 4.785066916291e-1 4.961313115482e-2 3.502256340201e-2 5.389623310026e-3 2.764451630837e-2 4.586185521953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009934859154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969447329125e-1 5.082497761176e-1 4.432167287584e-1 7.588688061436e-1 4.621826888079e-1 5.141463920607e-1 1.806216972577e-1 4.832174109392e-1 4.980966634147e-2 3.360574199371e-2 4.841372662828e-3 2.868202742655e-2 4.554781773230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974218450027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893365240096e-1 5.867738326993e-1 4.004711062358e-1 5.774945862920e-1 3.816311266767e-1 5.394480940482e-1 2.955571427592e-1 5.252382441199e-1 5.080382251683e-2 5.706598283734e-2 6.371671269557e-2 5.540420404504e-2 5.127707109170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995790618609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810561949522e-1 5.159503680048e-1 4.601943149624e-1 7.515454110298e-1 4.465076558524e-1 4.942432282482e-1 1.864920953195e-1 4.946671830734e-1 4.821088855014e-2 3.464545271690e-2 4.522824543481e-3 3.247196601986e-2 4.528303533636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997382680478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829333435373e-1 5.152832059831e-1 4.485354055117e-1 7.591561131498e-1 4.542969583369e-1 4.949379049184e-1 1.803262259512e-1 4.989766733199e-1 4.642099573594e-2 3.192901263858e-2 4.220623300647e-3 3.355604077642e-2 4.681017731779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000349000362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792627624110e-1 5.181941318140e-1 4.486060150684e-1 7.597334184522e-1 4.576601477508e-1 4.989090108133e-1 1.761606813455e-1 4.969378468574e-1 4.640110325457e-2 3.429712369320e-2 2.632040668388e-3 3.367600698759e-2 4.787871124558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996268278186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824680802879e-1 5.167608325202e-1 4.546464958761e-1 7.623104642876e-1 4.422771661934e-1 4.976627252055e-1 1.730200529659e-1 5.030040270100e-1 4.767158787226e-2 3.507932865394e-2 1.968423636912e-3 3.282033146448e-2 4.657876221238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000719110724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828278951788e-1 5.149233495806e-1 4.508828576716e-1 7.668636758538e-1 4.475563416619e-1 4.942042130630e-1 1.744266279072e-1 5.041657248588e-1 4.606742841958e-2 3.478485541664e-2 2.763232051026e-3 3.349788618757e-2 4.775502287357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998180738336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867617311849e-1 5.140175156359e-1 4.511327207987e-1 7.659914457092e-1 4.521882628749e-1 5.045329757149e-1 1.671374810856e-1 4.928073924698e-1 4.847460724064e-2 3.538524561290e-2 2.396311769488e-3 3.225405225827e-2 4.510099598052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000721594079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870769769199e-1 5.134616943150e-1 4.477509031240e-1 7.704069712030e-1 4.547993399375e-1 5.056357078181e-1 1.678544045789e-1 4.907169383357e-1 4.851243424614e-2 3.559066761238e-2 1.975901265429e-3 3.171210823174e-2 4.522754649143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992437627640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796360152921e-1 5.169851171514e-1 4.523268246922e-1 7.475187178048e-1 4.455682868072e-1 5.024558933690e-1 1.879719796130e-1 4.949652171354e-1 4.885658071057e-2 3.544247333983e-2 3.613591133302e-3 3.156459200876e-2 4.553233858295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013388998364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911577387225e-1 5.105245635891e-1 4.800919237925e-1 7.453750048616e-1 4.403721854952e-1 4.645315961500e-1 1.970603316644e-1 5.221911783608e-1 4.559195087602e-2 2.477650679546e-2 7.809242702096e-3 3.569669993518e-2 4.821007541944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999720612631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779233599757e-1 5.181750649595e-1 4.454528890066e-1 7.603697413256e-1 4.465306287330e-1 5.028850614819e-1 1.764140172269e-1 5.055936927749e-1 4.727265589646e-2 3.345350527662e-2 2.248951377544e-3 3.587347550788e-2 4.752756908796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992891893561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806133130050e-1 5.183714989046e-1 4.487258519523e-1 7.453230085246e-1 4.477012836769e-1 4.990679763987e-1 1.838973498913e-1 5.051180902556e-1 4.695323744953e-2 3.272907286297e-2 4.331408403839e-3 3.283462512097e-2 4.722517711451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015761396220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997311568086e-1 5.048744911607e-1 4.935147750321e-1 7.403075166842e-1 4.487005161469e-1 4.527749282803e-1 2.011965563845e-1 5.134799105569e-1 4.510965941757e-2 2.477500938749e-2 9.403589826745e-3 3.469652398587e-2 4.719676254847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995353076372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760463994430e-1 5.190981475502e-1 4.490390455329e-1 7.426057971182e-1 4.417669278496e-1 5.053599755944e-1 1.912494282949e-1 5.030100686909e-1 4.848617617713e-2 3.538195668566e-2 4.535351152984e-3 3.287273456015e-2 4.590106772230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991631244031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755153835203e-1 5.217493179991e-1 4.410176014703e-1 7.495460851710e-1 4.423601931888e-1 5.057786968982e-1 1.783914077635e-1 5.122006024201e-1 4.775608388252e-2 3.273606713942e-2 2.581836433463e-3 3.391071947126e-2 4.808724867356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998308413696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757093032600e-1 5.200215621253e-1 4.504389695301e-1 7.501427927378e-1 4.377384703319e-1 5.007581176816e-1 1.798098108293e-1 5.145681528286e-1 4.720219265136e-2 3.227150034095e-2 2.699227875705e-3 3.889108937305e-2 4.805722413059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025839410468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065386467461e-1 4.999266380267e-1 4.812578008870e-1 7.717118456072e-1 4.532078189122e-1 4.628588830797e-1 1.813299010699e-1 5.069814461963e-1 4.569896774441e-2 2.617837706458e-2 7.321702758020e-3 3.521529434367e-2 4.761208803248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996714125108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794539369644e-1 5.179604586733e-1 4.493765779663e-1 7.576237493987e-1 4.477268389627e-1 4.997561547073e-1 1.794853860577e-1 5.021880311198e-1 4.680516778091e-2 3.392791443468e-2 2.816155272815e-3 3.228361600312e-2 4.731013776619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995400071179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827592658659e-1 5.165195013690e-1 4.476021949800e-1 7.585283308810e-1 4.481789164476e-1 5.023972725397e-1 1.768624941859e-1 5.002278239230e-1 4.765615058855e-2 3.349289700433e-2 3.257760825871e-3 3.138936561378e-2 4.652809695397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003312108328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845624309254e-1 5.148194026026e-1 4.547613545247e-1 7.514285002914e-1 4.468234816923e-1 4.994215154443e-1 1.793623386601e-1 5.036876155407e-1 4.815732171445e-2 3.303112333064e-2 3.740067621810e-3 3.695226695842e-2 4.656468902143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022048645066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042930768254e-1 5.028544387600e-1 4.912872833286e-1 7.534672673352e-1 4.543758932360e-1 4.548588641415e-1 1.923489298851e-1 5.079533419821e-1 4.493665997872e-2 2.449721317355e-2 8.874787441113e-3 3.500792369174e-2 4.729296528742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994941855890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821684670947e-1 5.163360582264e-1 4.523894592811e-1 7.550901907248e-1 4.462032152988e-1 5.007784937028e-1 1.790760466478e-1 4.986318046324e-1 4.811079118123e-2 3.462757366547e-2 3.239504803337e-3 3.214316464203e-2 4.614708598926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995646192482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835743406749e-1 5.166151124398e-1 4.511555294642e-1 7.647496915034e-1 4.536910303109e-1 4.963770767294e-1 1.695064684730e-1 4.987403800935e-1 4.667557676899e-2 3.261664926824e-2 2.168230063670e-3 3.235837839945e-2 4.741772829249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993430423208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802921461655e-1 5.179880700390e-1 4.523841672770e-1 7.523045502506e-1 4.503385911617e-1 4.938073819892e-1 1.813162014066e-1 5.013770802159e-1 4.720670676051e-2 3.200916419770e-2 4.263664992927e-3 3.363819657962e-2 4.650450217181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995541701773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803750358352e-1 5.164704749251e-1 4.669967238676e-1 7.460672838944e-1 4.468190001691e-1 4.853483017388e-1 1.914380151154e-1 4.959708444800e-1 4.765542595407e-2 3.353231548529e-2 6.328073769768e-3 3.332390101739e-2 4.521630552118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012456157559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919974279084e-1 5.101937456752e-1 4.804270287484e-1 7.529945525863e-1 4.514217462540e-1 4.620574048103e-1 1.907841651428e-1 5.119365825603e-1 4.498012559490e-2 2.564069107887e-2 7.908953508417e-3 3.412883154150e-2 4.798490214932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995876437899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806486935707e-1 5.174129829551e-1 4.471571552880e-1 7.518967947626e-1 4.535766124377e-1 5.040529127206e-1 1.801930952194e-1 4.961521139286e-1 4.773381106857e-2 3.443790198979e-2 3.495658856616e-3 3.315058952719e-2 4.596811557460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997464983378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817371082278e-1 5.167875128183e-1 4.476600475247e-1 7.683227819778e-1 4.518091499586e-1 5.026904779021e-1 1.703648456437e-1 4.961915823976e-1 4.831433648913e-2 3.354051037299e-2 2.239782274869e-3 3.161351366363e-2 4.619333412668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001132912050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776284886574e-1 5.186754621073e-1 4.564852296479e-1 7.528162236147e-1 4.486654538489e-1 4.905720745644e-1 1.851954494791e-1 5.039638735422e-1 4.586094197928e-2 3.498832747216e-2 4.374409687125e-3 3.413696179202e-2 4.777001565786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003060909983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841599545801e-1 5.149585547716e-1 4.510626731864e-1 7.576227008894e-1 4.543010574805e-1 4.940681003609e-1 1.783058387424e-1 5.016813811066e-1 4.627115155678e-2 3.316746765382e-2 3.622528136042e-3 3.624694714934e-2 4.759255436944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994780479349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770553548364e-1 5.190941887280e-1 4.438077720239e-1 7.498777616113e-1 4.397322475369e-1 5.087280065229e-1 1.817441605537e-1 5.071851854821e-1 4.829907862294e-2 3.440192384845e-2 2.938248244094e-3 3.521111152382e-2 4.670543981474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017481501813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971727079989e-1 5.076315721773e-1 4.392838864954e-1 7.607755734897e-1 4.720737389971e-1 5.129488244203e-1 1.852270478047e-1 4.800387444384e-1 4.825464525600e-2 3.429509534074e-2 5.437086418500e-3 2.707819264609e-2 4.726438633010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985954710339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877440630178e-1 5.877089330662e-1 3.859614797925e-1 5.863353552356e-1 3.899534432380e-1 5.496877445488e-1 2.951002509774e-1 5.195846471295e-1 5.190943340569e-2 6.025664673005e-2 6.035545046438e-2 5.720668624299e-2 5.415057649027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018162050045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937597848975e-1 5.089585602220e-1 4.844973190007e-1 7.464037602449e-1 4.489400398140e-1 4.620059863620e-1 1.967137031476e-1 5.124444398038e-1 4.528959431166e-2 2.463487691207e-2 8.244930043720e-3 3.855010621164e-2 4.771894907358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013427864608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894970434823e-1 5.136058303835e-1 4.700283928418e-1 7.648189725017e-1 4.339696590397e-1 4.762631391589e-1 1.728141426283e-1 5.268260222890e-1 4.694325938882e-2 2.601544918160e-2 4.129576720477e-3 3.891420483410e-2 4.960217215800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977872445669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927060195565e-1 5.871194577413e-1 3.797312236375e-1 5.772647233946e-1 3.956836700893e-1 5.511016481103e-1 2.928409771246e-1 5.214807222231e-1 5.016830070335e-2 6.066261125359e-2 6.482425449723e-2 5.141394114409e-2 5.287489619392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016079288147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954321625483e-1 5.076854806184e-1 4.444090175901e-1 7.566452191092e-1 4.790493894721e-1 5.078350240711e-1 1.908440587038e-1 4.736324116795e-1 4.682282578618e-2 3.395129804453e-2 6.913571111050e-3 2.600129883163e-2 4.685753058143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012294398816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921319213434e-1 5.090495762310e-1 4.615246877831e-1 7.600737264391e-1 4.571652233857e-1 4.979273381405e-1 1.873604596272e-1 4.855635272163e-1 4.849824468205e-2 3.108602446094e-2 7.343531253974e-3 2.887327604193e-2 4.569686221123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995019871853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773484175615e-1 5.194390009906e-1 4.400945148341e-1 7.521999310067e-1 4.526243808409e-1 5.040797205404e-1 1.777175495806e-1 5.063111604256e-1 4.603304970181e-2 3.330551130427e-2 2.768897627275e-3 3.406124782291e-2 4.903648961613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995616596511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788765020012e-1 5.179826557954e-1 4.403521076758e-1 7.551860835544e-1 4.574615850301e-1 5.034898970619e-1 1.784173433994e-1 5.003445964571e-1 4.573261845493e-2 3.339769731957e-2 3.554875884117e-3 3.258913286844e-2 4.823150100878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015436203003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993738720046e-1 5.077310817041e-1 4.624172729983e-1 7.525077400626e-1 4.575096596756e-1 5.086425142216e-1 1.832521255693e-1 4.812362887536e-1 4.980791319271e-2 3.512658038823e-2 5.280965561986e-3 2.748499119665e-2 4.506519767327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037524436313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.121158152972e-1 5.035819037867e-1 4.746363528789e-1 7.595109253130e-1 4.955048670997e-1 4.933580193699e-1 1.851965060126e-1 4.528614866912e-1 4.858840158968e-2 2.940611465343e-2 1.241511588553e-2 2.453529876862e-2 4.581362896625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974757279649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952794505827e-1 5.878951891090e-1 4.120685368950e-1 5.542533613558e-1 3.961081490151e-1 5.095756217281e-1 2.876306918596e-1 5.557628347759e-1 5.050120887880e-2 4.456016946691e-2 6.969801989605e-2 6.350429913649e-2 4.791974694965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996597144009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971787114948e-1 5.836945735147e-1 3.794564938669e-1 6.037811284000e-1 4.042843480941e-1 5.115374097089e-1 2.887762181126e-1 5.426099205362e-1 6.014417949596e-2 6.469985740452e-2 5.213458974103e-2 5.869310576747e-2 4.960660787210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023988967268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014764203750e-1 5.058737711923e-1 4.612621478209e-1 7.584619796880e-1 4.553237753703e-1 5.059824156992e-1 1.792092162674e-1 4.913310110690e-1 4.969494589447e-2 3.448464609699e-2 3.598052206362e-3 2.995444851883e-2 4.733613706886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990911216642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996874584704e-1 5.803855585665e-1 4.036342737454e-1 5.977038215869e-1 3.787587661054e-1 5.345216544891e-1 2.950049630159e-1 5.220565325821e-1 5.250841190820e-2 5.572050799077e-2 5.705497723530e-2 5.969157577438e-2 5.418271517163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980266732329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889681695644e-1 5.877593199062e-1 3.844454035012e-1 5.539196537048e-1 4.216534735671e-1 5.434868415939e-1 3.063499727042e-1 5.085186629802e-1 4.678771014329e-2 6.432063399814e-2 6.911141870887e-2 5.149379666544e-2 5.345167529126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020321726388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010703599778e-1 5.049520871970e-1 4.655430062502e-1 7.660030285082e-1 4.532361007125e-1 4.773423553004e-1 1.802545915137e-1 5.093801441039e-1 4.621253478245e-2 2.672548383354e-2 5.441384445102e-3 3.524671871172e-2 4.891393105124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994505994691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790117184867e-1 5.173308426750e-1 4.572346018693e-1 7.532049686385e-1 4.425433748965e-1 4.940959493084e-1 1.810788758581e-1 5.052742487115e-1 4.759096493120e-2 3.065578630883e-2 3.754191937348e-3 3.628540134484e-2 4.644506972486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978870003994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883673695072e-1 5.894786519729e-1 3.866468954418e-1 5.599153574680e-1 4.181315544231e-1 5.468822259418e-1 2.938713206700e-1 5.165322088085e-1 4.702254447509e-2 6.098525854045e-2 6.765247324913e-2 5.006325146546e-2 5.332089203021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997638704656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031767751656e-1 5.788755470830e-1 4.003253754411e-1 5.981549395380e-1 3.964167076224e-1 5.326835980770e-1 2.935351011629e-1 5.130311522834e-1 5.167336687382e-2 5.803320742572e-2 5.781490724003e-2 5.891336952433e-2 5.500465721880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018816680317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017762044689e-1 5.037324633576e-1 4.938787096967e-1 7.522853246507e-1 4.504345454504e-1 4.500146689380e-1 1.924640784668e-1 5.136109416019e-1 4.514233658793e-2 2.448744418328e-2 7.937228384553e-3 3.550862393767e-2 4.754411059253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995448871277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852975899791e-1 5.154367345450e-1 4.524512107117e-1 7.525226600775e-1 4.497261480418e-1 4.940303931365e-1 1.795242190735e-1 5.036856940656e-1 4.672797657583e-2 3.166450433992e-2 3.837092632527e-3 3.356276060267e-2 4.698188749529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974113837558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.842992760786e-1 5.922747037553e-1 4.020213775136e-1 5.563973276488e-1 3.952195328706e-1 5.399319551762e-1 2.986504853860e-1 5.268554635208e-1 4.813684581783e-2 5.764898678108e-2 6.798933184782e-2 5.324856274598e-2 5.143998841587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027501038486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032058713472e-1 5.079385134060e-1 4.365370690283e-1 7.678905094666e-1 5.070544600227e-1 5.172726618111e-1 1.760462390308e-1 4.515430711696e-1 4.861475346717e-2 3.168302346636e-2 1.004350026790e-2 2.342389106842e-2 4.624747493376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995045379392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782940878843e-1 5.174566882388e-1 4.552880047524e-1 7.461663112929e-1 4.409242037482e-1 5.059585728611e-1 1.865434240898e-1 4.979713061634e-1 4.977153879306e-2 3.568068278612e-2 3.275574766553e-3 3.242369143452e-2 4.529129258059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990212588880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785910525791e-1 5.185654251508e-1 4.484382867894e-1 7.515312036220e-1 4.442385624176e-1 5.028661003221e-1 1.778072717734e-1 5.047266221505e-1 4.753081743077e-2 3.318265721612e-2 3.217174437670e-3 3.308055768790e-2 4.643685730218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034423378234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190875586983e-1 4.966192940021e-1 4.763391816437e-1 7.453267061902e-1 4.849737900875e-1 4.847745550388e-1 2.041239019602e-1 4.637054793134e-1 4.778165778147e-2 2.591518018284e-2 1.369499244006e-2 2.769176927830e-2 4.438931161696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984335962691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823039514414e-1 5.887707322818e-1 3.916134422960e-1 5.839359943662e-1 3.938129836154e-1 5.363635252199e-1 3.031376365926e-1 5.156525087168e-1 5.066502059986e-2 6.250323041410e-2 5.883170717236e-2 5.952419265302e-2 5.722103732150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022104004501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053905036645e-1 5.030087454877e-1 4.746808066107e-1 7.592280218861e-1 4.588272033849e-1 4.676177810085e-1 1.857394363594e-1 5.054877460175e-1 4.578144632169e-2 2.644310629914e-2 6.222139759817e-3 3.517476244333e-2 4.850230525763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017723220972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979796538622e-1 5.058556975292e-1 4.677873463081e-1 7.525852762733e-1 4.500513370970e-1 4.911712049733e-1 1.953908492829e-1 4.947062012653e-1 4.785939315653e-2 3.035256125406e-2 6.879467362590e-3 3.137094625849e-2 4.573328634859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010620018027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928055027884e-1 5.090632799155e-1 4.605216071687e-1 7.510624648541e-1 4.447803889433e-1 4.941221408614e-1 1.970827120535e-1 4.975722627484e-1 4.797800600252e-2 3.038626505291e-2 7.557689238061e-3 3.152472349639e-2 4.616297490410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994742576051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987276921412e-1 5.790817950307e-1 4.020455033065e-1 5.895123848813e-1 4.010290477687e-1 4.712484099091e-1 3.004648130835e-1 5.641361896475e-1 5.413687105920e-2 5.063106366319e-2 6.538542916488e-2 6.622927410700e-2 5.211410228887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996066814464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.078298004578e-1 5.754111211003e-1 4.022403115871e-1 5.995054979934e-1 4.075397766526e-1 4.688113890915e-1 2.960156086453e-1 5.543441802244e-1 5.507586562614e-2 5.227509142273e-2 6.231539676282e-2 6.385138566208e-2 5.085138923782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008697418743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934277184904e-1 5.088451626025e-1 4.593031063825e-1 7.527279922073e-1 4.443634544935e-1 4.958963497023e-1 1.950637933803e-1 4.950566071312e-1 4.851855298703e-2 3.201522389201e-2 6.524761952916e-3 3.118061751302e-2 4.577407800772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013972230965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892435159270e-1 5.128266022542e-1 4.665262926033e-1 7.540915855019e-1 4.434164122633e-1 4.798620918109e-1 1.850033423895e-1 5.207662110112e-1 4.601299570161e-2 2.617001126329e-2 5.358495125082e-3 3.570235640464e-2 4.899231870856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999360184897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768148737215e-1 5.196343719030e-1 4.324600200160e-1 7.573335463032e-1 4.501182899628e-1 5.109050983329e-1 1.791583269109e-1 5.054564206676e-1 4.717741307615e-2 3.420829274650e-2 2.765232567430e-3 3.490750487972e-2 4.842079380882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995138483255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762080955404e-1 5.203216536231e-1 4.465361978961e-1 7.534661459400e-1 4.450082071427e-1 4.993441268659e-1 1.801616119573e-1 5.070148792744e-1 4.664915566298e-2 3.372430394068e-2 3.357329562721e-3 3.485050494741e-2 4.849627090178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016895565572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962609611508e-1 5.075024259307e-1 4.656344561618e-1 7.621162401018e-1 4.455333703708e-1 4.795860504776e-1 1.820246336511e-1 5.166110560455e-1 4.594808430538e-2 2.668002148588e-2 5.026191576549e-3 3.512736625013e-2 4.884470806369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995037089797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763999261670e-1 5.203109683046e-1 4.466148530883e-1 7.526234596959e-1 4.440798215540e-1 5.077414248957e-1 1.778882375350e-1 5.044156279986e-1 4.831123636191e-2 3.412232561134e-2 2.441282231861e-3 3.324463612476e-2 4.684329022837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993629586306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762480903147e-1 5.195697238131e-1 4.468347781049e-1 7.514693564448e-1 4.385548769484e-1 5.032547512959e-1 1.801493956193e-1 5.125761519851e-1 4.755232859053e-2 3.331115996863e-2 2.892194794902e-3 3.376179120440e-2 4.745498722127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997318805394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780244136470e-1 5.177358795691e-1 4.482493189007e-1 7.611402376030e-1 4.424017625603e-1 5.020044073508e-1 1.755992047337e-1 5.075403615927e-1 4.707790556362e-2 3.317618098483e-2 2.247186540058e-3 3.472643864229e-2 4.739550770568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997980443650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809239311651e-1 5.172761251526e-1 4.452417894861e-1 7.620585307790e-1 4.439438233486e-1 5.061388519810e-1 1.711871068108e-1 5.076397048885e-1 4.684877050135e-2 3.272042736122e-2 1.663069554050e-3 3.442788010427e-2 4.791043251699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020567016561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988352970693e-1 5.058201086064e-1 4.672141042493e-1 7.624503861837e-1 4.561842876033e-1 5.013776553957e-1 1.808654407964e-1 4.837098718930e-1 4.974126155151e-2 3.467714745099e-2 5.417041979849e-3 2.868181796272e-2 4.559259581930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993538577834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770145400133e-1 5.184137594153e-1 4.356609332086e-1 7.530886952820e-1 4.540745184094e-1 5.121883244685e-1 1.808531815487e-1 4.975996009761e-1 4.711566619948e-2 3.575913753133e-2 3.049572633073e-3 3.142143482443e-2 4.729921332350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017150488713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002282836325e-1 5.052613150602e-1 4.543130909416e-1 7.493098452094e-1 4.821115141644e-1 5.064591948289e-1 1.920975179131e-1 4.663205613008e-1 4.748764745160e-2 3.296813558364e-2 7.377145890267e-3 2.749975917397e-2 4.571647756287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996808918035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029844091404e-1 5.789375980896e-1 3.920732779777e-1 6.107902182589e-1 3.952567656258e-1 5.065665389987e-1 2.904441503572e-1 5.388131808651e-1 6.038140705131e-2 6.453315256003e-2 5.225379240570e-2 5.370379585185e-2 5.007063085246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015858289152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941238666896e-1 5.105290701173e-1 4.654724886344e-1 7.489797035899e-1 4.662369030613e-1 4.993251838631e-1 1.888309748446e-1 4.802662617434e-1 4.793917566287e-2 3.365838532455e-2 7.103375196769e-3 2.704809362142e-2 4.634480680301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983711976513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938334124930e-1 5.844390075451e-1 4.125283376513e-1 5.710192282950e-1 3.962656273328e-1 5.029574774344e-1 2.937240282834e-1 5.493068306529e-1 5.347789220920e-2 5.135888208961e-2 6.496995534486e-2 6.313698115690e-2 4.669431602405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997546248710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.063284155679e-1 5.770449095798e-1 4.088721200915e-1 5.960520065620e-1 3.979179053503e-1 5.039566103125e-1 2.917889467645e-1 5.365295115486e-1 5.691979604437e-2 5.902446949771e-2 5.857094131542e-2 5.647568727323e-2 4.806492880201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017452301343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014390547073e-1 5.039091561887e-1 4.610578751995e-1 7.493459472411e-1 4.870000264247e-1 4.992800430647e-1 1.943701434185e-1 4.608706164828e-1 4.700983421063e-2 3.209225011889e-2 8.597889593245e-3 2.734438663859e-2 4.513507805402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994473698190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831794126423e-1 5.165290727741e-1 4.509365548438e-1 7.580189690286e-1 4.453866573188e-1 5.004969307341e-1 1.740622612816e-1 5.052544313127e-1 4.717180549607e-2 3.143921351318e-2 2.714913822536e-3 3.219961403563e-2 4.708386138683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992947696874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788541353381e-1 5.180650447536e-1 4.377508598633e-1 7.517586716458e-1 4.507607208441e-1 5.073508084504e-1 1.815936881352e-1 5.031358270901e-1 4.608988309720e-2 3.305726904651e-2 3.283831908967e-3 3.272439345397e-2 4.852256324678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994713268935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806836117945e-1 5.180807324645e-1 4.411782486508e-1 7.516551755073e-1 4.544872075155e-1 5.046503970140e-1 1.786491939006e-1 5.014299005136e-1 4.582290189755e-2 3.342170999443e-2 3.402432058577e-3 3.259771259511e-2 4.865404502887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994543482325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790890109303e-1 5.180527841420e-1 4.489535207418e-1 7.552409779899e-1 4.429741868094e-1 5.063840084238e-1 1.770025039740e-1 5.024284285416e-1 4.813169015444e-2 3.373091130057e-2 2.679435017069e-3 3.328090558558e-2 4.659511871397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994687691570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838887319279e-1 5.159839497104e-1 4.505176326793e-1 7.622823196474e-1 4.474448525282e-1 4.967101771964e-1 1.716185533878e-1 5.051469824202e-1 4.651259496848e-2 3.214785813107e-2 2.270230396854e-3 3.248433612841e-2 4.767947244743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995468184980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818664874505e-1 5.169829375284e-1 4.456570715141e-1 7.610793001519e-1 4.494545377168e-1 5.059229956735e-1 1.716628377258e-1 5.020286106227e-1 4.747875223032e-2 3.234837095663e-2 1.750535405964e-3 3.208767991520e-2 4.714806808863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994931821580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808102024442e-1 5.167625032186e-1 4.491446368993e-1 7.575259315031e-1 4.468302291145e-1 5.022497373970e-1 1.771147802254e-1 5.013013534133e-1 4.763802879872e-2 3.275943011330e-2 2.551635692918e-3 3.364252030687e-2 4.660083245323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018615593198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992329338251e-1 5.069871988790e-1 4.781495151118e-1 7.561735002144e-1 4.504099182030e-1 4.670973110795e-1 1.846456063059e-1 5.138735301276e-1 4.537468358631e-2 2.533878470812e-2 5.712640182460e-3 3.660828330192e-2 4.901168767311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997261749276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786392607104e-1 5.183634761403e-1 4.441519511587e-1 7.554301015609e-1 4.483541229205e-1 5.064809034975e-1 1.784706951770e-1 5.027449906904e-1 4.814363921949e-2 3.357383600438e-2 2.676236566579e-3 3.362286032511e-2 4.660967530412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995078340147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818209787287e-1 5.167307066958e-1 4.496769354254e-1 7.581219475791e-1 4.440464225349e-1 5.021434522338e-1 1.758213494053e-1 5.029522138600e-1 4.794347434522e-2 3.361627201882e-2 2.613495112790e-3 3.302788101581e-2 4.656321119162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019667689021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994114804317e-1 5.066720986875e-1 4.529375434421e-1 7.569365640647e-1 4.829515373944e-1 4.999749727745e-1 1.858700613282e-1 4.735106100704e-1 4.705950228093e-2 3.335477874771e-2 6.273632549657e-3 2.785441672043e-2 4.686049052894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993925385908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984890484318e-1 5.831520744557e-1 3.914748852540e-1 5.883730946899e-1 4.104484007291e-1 5.367613289458e-1 2.921149010820e-1 5.098526202637e-1 4.920164251859e-2 6.305087166973e-2 5.967198069676e-2 5.607940822332e-2 5.525512894743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996993297865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756517059293e-1 5.197792624301e-1 4.495420114809e-1 7.576902146553e-1 4.441383488217e-1 4.987488968334e-1 1.801587687644e-1 5.050093574613e-1 4.755130367440e-2 3.399841586005e-2 2.435081090388e-3 3.514166228584e-2 4.714826857799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007767967953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889439217529e-1 5.138288170800e-1 4.725951207578e-1 7.532994845246e-1 4.410609600930e-1 4.690433370091e-1 1.843829283690e-1 5.228426123554e-1 4.577845415055e-2 2.527448617641e-2 6.062390415346e-3 3.557060864282e-2 4.908484662567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974064648515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940921696874e-1 5.871371651007e-1 3.988173709231e-1 5.777553258259e-1 3.852460137395e-1 5.439377730399e-1 2.836153186606e-1 5.257232715985e-1 5.041737601751e-2 5.589044403778e-2 6.263570459195e-2 5.760837889777e-2 5.118833639428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036229888974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.178787193955e-1 4.963681618919e-1 4.744753332550e-1 7.688265699165e-1 4.720882929313e-1 4.692641636960e-1 1.833094089144e-1 4.941363644276e-1 4.609885961832e-2 2.676488750483e-2 9.423274134358e-3 2.930444729776e-2 4.829140599066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021647536386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952027347722e-1 5.092617616104e-1 4.498673451702e-1 7.696532950489e-1 4.714279682938e-1 4.982492453670e-1 1.751596811995e-1 4.873702529464e-1 4.712938172692e-2 3.630607862207e-2 5.174443240382e-3 2.891124653533e-2 4.793410185305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006411695776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826944116673e-1 5.141607324678e-1 4.443886148880e-1 7.745345639894e-1 4.539072286483e-1 4.994201924608e-1 1.720679138376e-1 4.993484281680e-1 4.661911848877e-2 3.426280938258e-2 1.645786170834e-3 3.563881371275e-2 4.772308189390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000098334254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797993759835e-1 5.164776638000e-1 4.485186797031e-1 7.522363047103e-1 4.552667719129e-1 4.975366115994e-1 1.837591062306e-1 4.986399154774e-1 4.660109509993e-2 3.506132206703e-2 3.322786263360e-3 3.551031736607e-2 4.736838404003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992481575772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783982726928e-1 5.194068205980e-1 4.465741089575e-1 7.515859637712e-1 4.432471455728e-1 5.079722666438e-1 1.789090896514e-1 5.006553928005e-1 4.917310819224e-2 3.374461434325e-2 2.500720179070e-3 3.417728376970e-2 4.613678859948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984910363166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899073302772e-1 5.862864299654e-1 3.843754656403e-1 5.945681441631e-1 3.902972185753e-1 5.472584615415e-1 2.881730806205e-1 5.213958384489e-1 5.074678515366e-2 6.152955101589e-2 5.811527363627e-2 5.696255154122e-2 5.529423258676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981360848263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956305282683e-1 5.854358521169e-1 3.931529171713e-1 5.773403925775e-1 3.955989975339e-1 5.446744021333e-1 2.898095462159e-1 5.199063275709e-1 5.007127376266e-2 5.858965661151e-2 6.500484962004e-2 5.478218558844e-2 5.136391909283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014154424699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929970298402e-1 5.108625166019e-1 4.743346607990e-1 7.605028122251e-1 4.464245330560e-1 4.674859068756e-1 1.824760879326e-1 5.181193502657e-1 4.604161346055e-2 2.516374855676e-2 5.725015656234e-3 3.529311453246e-2 4.872803489651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996586630697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792601646749e-1 5.177099344464e-1 4.483692754205e-1 7.544082728061e-1 4.478644376105e-1 5.031384151076e-1 1.788291973659e-1 5.030609613758e-1 4.777648078145e-2 3.303933678752e-2 2.598585898296e-3 3.388434122638e-2 4.664722719541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997253097855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791885824141e-1 5.182883934589e-1 4.407025242394e-1 7.566179432595e-1 4.439167112495e-1 5.087268624655e-1 1.765191667177e-1 5.094625238780e-1 4.716047317230e-2 3.299800828121e-2 2.028265861949e-3 3.341075536253e-2 4.823288749478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010855042503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918640329667e-1 5.107899251935e-1 4.419007623052e-1 7.538272078591e-1 4.707300143495e-1 5.120242696570e-1 1.841789308609e-1 4.842457779755e-1 4.789048985844e-2 3.319387665226e-2 5.321606057422e-3 2.797735196183e-2 4.691079680559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995092947201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798745067481e-1 5.179079779071e-1 4.505259796055e-1 7.545666245535e-1 4.405160381502e-1 5.060298973281e-1 1.770546199674e-1 5.043306952983e-1 4.829039342280e-2 3.344290591923e-2 2.816449258591e-3 3.326502906419e-2 4.647182997764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994221132372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830509694196e-1 5.168770230266e-1 4.427510601521e-1 7.501324970089e-1 4.561643319228e-1 5.013300990549e-1 1.802955067532e-1 5.004208847439e-1 4.544411203947e-2 3.284073256351e-2 3.898015551891e-3 3.249605930694e-2 4.851984082814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977446246384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939316755400e-1 5.857114729097e-1 4.321061517126e-1 5.488076114492e-1 3.900103332804e-1 4.944465021898e-1 2.985517790766e-1 5.565837725639e-1 5.019459726677e-2 4.398377086403e-2 7.221984485177e-2 6.439179390840e-2 4.650694077041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017979260520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940760424454e-1 5.108757075683e-1 4.657120686152e-1 7.539691197913e-1 4.679478539970e-1 4.966998252207e-1 1.862107479529e-1 4.809394264257e-1 4.739429617498e-2 3.212353298287e-2 7.378367006983e-3 2.793187431591e-2 4.672039802231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998583921617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774547743358e-1 5.193203146449e-1 4.454453666845e-1 7.596692384266e-1 4.451783177716e-1 5.055551207326e-1 1.748945890689e-1 5.068577423186e-1 4.767577871790e-2 3.448902679724e-2 1.886052162951e-3 3.258706275357e-2 4.757053720237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001792632675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813768865205e-1 5.155872527702e-1 4.508750593132e-1 7.621304799211e-1 4.435767813390e-1 5.021274556494e-1 1.786064990558e-1 5.029788925307e-1 4.785238739535e-2 3.460328490301e-2 2.829732183412e-3 3.297900058207e-2 4.626892051127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546304465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790471869936e-1 5.175518444777e-1 4.416795802134e-1 7.534711563810e-1 4.531935155090e-1 5.073316929836e-1 1.804878001492e-1 4.972474287911e-1 4.741640087449e-2 3.543908297784e-2 3.291158728645e-3 3.251306994610e-2 4.687638643959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019746713814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966092830920e-1 5.068122034855e-1 4.646952744154e-1 7.690481594744e-1 4.505768604458e-1 5.020479044323e-1 1.787088947604e-1 4.879867671367e-1 4.947431193956e-2 3.336949311883e-2 5.693147510944e-3 2.903393092229e-2 4.569048307962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002313214300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827264148369e-1 5.162115802703e-1 4.522382848856e-1 7.624245484775e-1 4.405988001960e-1 5.071540306668e-1 1.722939438405e-1 5.025337636823e-1 4.951633241333e-2 3.674550807741e-2 1.720313669167e-3 3.269729100461e-2 4.545240227936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997642048174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768195983165e-1 5.189927886370e-1 4.476301364146e-1 7.581691594832e-1 4.483044937490e-1 5.006173742810e-1 1.759116603307e-1 5.060250820175e-1 4.682117462630e-2 3.534563619854e-2 2.463781778919e-3 3.281990655538e-2 4.772125578500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015278611514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918849145585e-1 5.109678045873e-1 4.465997965711e-1 7.571315539557e-1 4.775564782609e-1 5.083103218359e-1 1.829729493227e-1 4.782222928494e-1 4.780007661505e-2 3.382175431386e-2 5.766671047891e-3 2.719826604143e-2 4.704573155436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998859878226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813546047950e-1 5.170080394397e-1 4.443363234820e-1 7.625007723202e-1 4.489680019908e-1 5.029004041322e-1 1.739538700642e-1 5.041834398772e-1 4.667566886373e-2 3.348341203143e-2 1.919840937215e-3 3.343086024736e-2 4.814464004454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997977555640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828772776068e-1 5.156619627620e-1 4.438146371821e-1 7.638261769495e-1 4.513718636044e-1 5.030672737225e-1 1.721936125227e-1 5.027185723212e-1 4.681069356427e-2 3.314389575123e-2 2.084320049996e-3 3.298340687625e-2 4.742386272705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998315302910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810330210265e-1 5.167516727679e-1 4.473295337266e-1 7.563443485609e-1 4.423386262559e-1 5.033037562576e-1 1.789444485110e-1 5.085888087814e-1 4.752265254012e-2 3.182792403322e-2 2.731356746661e-3 3.443026729256e-2 4.716888640980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988054705482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935199261344e-1 5.855286363632e-1 3.978493274595e-1 5.949895406560e-1 3.823292753457e-1 5.397705481203e-1 2.879306035896e-1 5.234498794193e-1 5.140393360479e-2 5.881628125213e-2 5.777019292600e-2 6.048429067904e-2 5.421226993176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975261307845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945910619709e-1 5.863264807295e-1 3.786363917280e-1 5.808835394267e-1 4.014688661744e-1 5.521770955880e-1 2.831269794211e-1 5.213479053783e-1 4.847282584448e-2 6.095067620689e-2 6.388680795539e-2 5.076442272429e-2 5.262825469705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014835412200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913445068032e-1 5.105071922337e-1 4.625326254989e-1 7.673202027665e-1 4.485343861373e-1 4.800153198818e-1 1.766125397031e-1 5.169713073024e-1 4.644119289987e-2 2.644274973080e-2 4.172929723853e-3 3.444272363649e-2 4.949773588257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996432411645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767839173261e-1 5.188728143247e-1 4.522559205397e-1 7.525898210689e-1 4.436117013661e-1 4.981256717604e-1 1.805186417612e-1 5.072311025793e-1 4.734581612143e-2 3.474254937928e-2 2.885011011680e-3 3.453392709388e-2 4.693551731191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022044013580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003576979788e-1 5.058276244606e-1 4.608200565454e-1 7.653425189445e-1 4.567256346412e-1 4.808780934829e-1 1.769489040028e-1 5.113812651649e-1 4.630903081391e-2 2.691304686597e-2 3.835478068677e-3 3.677709581716e-2 4.992756679348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016083765629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968648969470e-1 5.084486861369e-1 4.431322702615e-1 7.669416311441e-1 4.687006203953e-1 5.101220118745e-1 1.750834578736e-1 4.847259171475e-1 4.876772053302e-2 3.339114564625e-2 3.547845351835e-3 2.940451966515e-2 4.695304265209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998109950984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793774216947e-1 5.174031918681e-1 4.499498739095e-1 7.618197085722e-1 4.398100634410e-1 5.049027102726e-1 1.761060779791e-1 5.047133439573e-1 4.849014587928e-2 3.430504929290e-2 2.151340667850e-3 3.290909303401e-2 4.617193041533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997802404835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789542843750e-1 5.178780361337e-1 4.401433899342e-1 7.625819312869e-1 4.481421165671e-1 5.055147812494e-1 1.725492012882e-1 5.080730445213e-1 4.682270383554e-2 3.463128903446e-2 1.704145589929e-3 3.268328745779e-2 4.812419356198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986521195213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864794727602e-1 5.861428926982e-1 4.051958360825e-1 5.917630548946e-1 3.828077554574e-1 5.319403118279e-1 2.974648576035e-1 5.196320827553e-1 5.207846841402e-2 5.920071899673e-2 5.794819511287e-2 6.124294068746e-2 5.462460792191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013778368806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968520898363e-1 5.076175668536e-1 4.508444723430e-1 7.552976264911e-1 4.667077204867e-1 5.028003692480e-1 1.838073399345e-1 4.872284877337e-1 4.740442012100e-2 3.287243856202e-2 5.097134215653e-3 2.967143413436e-2 4.757726884566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992764559189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776922020038e-1 5.193073773798e-1 4.421155782981e-1 7.538860862614e-1 4.451798329057e-1 5.080966132472e-1 1.783187845218e-1 5.050046853990e-1 4.799555075559e-2 3.318193656053e-2 2.660683904343e-3 3.261833062463e-2 4.670689732716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993094986192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769529755441e-1 5.185608362572e-1 4.515877313937e-1 7.535195285986e-1 4.357282295415e-1 5.006675594664e-1 1.804204088531e-1 5.124004606604e-1 4.779332020193e-2 3.227514826767e-2 2.793546855310e-3 3.355803854790e-2 4.683720200420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017040102387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971484614027e-1 5.078302058003e-1 4.473605033078e-1 7.517094271122e-1 4.822611675594e-1 5.061533872629e-1 1.895621782245e-1 4.738086319279e-1 4.705526530716e-2 3.374212522340e-2 7.346886965472e-3 2.627029876456e-2 4.679156352859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976143956121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896691055463e-1 5.869192744221e-1 3.816712581345e-1 5.650701543241e-1 4.137796356695e-1 5.491625867385e-1 2.980821959880e-1 5.130551464672e-1 4.802784075745e-2 6.159134933275e-2 6.781777905310e-2 5.007604738533e-2 5.122158230214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014859774505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929895060482e-1 5.103006907856e-1 4.631575960806e-1 7.615029469570e-1 4.445138630071e-1 4.818834562794e-1 1.785141801448e-1 5.198035403716e-1 4.661663936182e-2 2.630130831040e-2 4.698055471324e-3 3.563903805332e-2 4.893895363388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997628361880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797144747081e-1 5.181980166965e-1 4.440983340817e-1 7.561769515310e-1 4.428888746785e-1 5.062574951403e-1 1.794146623235e-1 5.045951084036e-1 4.812667720692e-2 3.324085573956e-2 2.879128184416e-3 3.498853399982e-2 4.704924918550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994342479924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793469449714e-1 5.183080704052e-1 4.457442058253e-1 7.606222951636e-1 4.483291520397e-1 5.057972834880e-1 1.722140924105e-1 5.027972881312e-1 4.745231277158e-2 3.225427194515e-2 1.905172351954e-3 3.248834810311e-2 4.708304231695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999733157899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828689351093e-1 5.161651340695e-1 4.511822046659e-1 7.583606667104e-1 4.485204424643e-1 4.979584946284e-1 1.783966604738e-1 5.030365848991e-1 4.661801110323e-2 3.237630778113e-2 3.102345421264e-3 3.344773965034e-2 4.769963092204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999083527331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830528101215e-1 5.153311156781e-1 4.553073073105e-1 7.543462406641e-1 4.431863002344e-1 4.941510721244e-1 1.807496964057e-1 5.076145895717e-1 4.714508978813e-2 3.217746702286e-2 3.867131551149e-3 3.510039633584e-2 4.705431052271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017943637811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976579043478e-1 5.066440676774e-1 4.866088150129e-1 7.466431021914e-1 4.492574770667e-1 4.578434944610e-1 1.943936189796e-1 5.173512944009e-1 4.499213306969e-2 2.453222908373e-2 7.865328704478e-3 3.620368953763e-2 4.795048327759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992717078149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808124209356e-1 5.177730313276e-1 4.410362518058e-1 7.503137555051e-1 4.492592025620e-1 5.031735603390e-1 1.792859038468e-1 5.062330030782e-1 4.597656506712e-2 3.264899727312e-2 3.009314048512e-3 3.422219401002e-2 4.897287835041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995697215433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813265190812e-1 5.172961407733e-1 4.491505152885e-1 7.613056219760e-1 4.448700356034e-1 5.031746512678e-1 1.717714073443e-1 5.051886566510e-1 4.767139041166e-2 3.207873633029e-2 2.111799194481e-3 3.283837239158e-2 4.691336911892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997860678245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824389175061e-1 5.157086635849e-1 4.533874561019e-1 7.574110410369e-1 4.492415092617e-1 4.980895480281e-1 1.783172127597e-1 4.999187517644e-1 4.758350190080e-2 3.179327766757e-2 3.455584398449e-3 3.429043683319e-2 4.622477740142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997399119929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830997639193e-1 5.159718031835e-1 4.471424218832e-1 7.583129580680e-1 4.468435603522e-1 5.010449383364e-1 1.769953007993e-1 5.059850113522e-1 4.694381659417e-2 3.131064876185e-2 3.319013398606e-3 3.314253384967e-2 4.728734943079e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996979783341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213009978540e0 4.015764360655e-1 1.173969357431e0 1.139736445903e0 1.873417511314e0 1.418290221938e-1 7.564077803930e-2 -6.987826944929e-2 5.227632531661e-3 1.670940542669e-2 1.256459528967e-2 9.577596855227e-3 3.599293200652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993299709959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215634187117e0 3.997801755122e-1 1.693752368975e0 1.130521944231e0 1.355792965515e0 -1.421233828320e-2 7.477757800135e-2 8.968394105378e-2 4.051809112801e-3 1.122636570068e-2 1.266655526276e-2 1.474134343147e-2 4.882814328992e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982070689557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198514675432e0 4.100204794056e-1 1.696891420939e0 1.128751419894e0 1.339970454239e0 -1.179856113350e-2 7.578685931362e-2 9.624675113046e-2 3.898606946097e-3 1.138169605023e-2 1.284680717648e-2 1.497671534078e-2 4.583364823566e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990011493836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202698948861e0 4.073107934974e-1 1.160584454453e0 1.142917909620e0 1.870691617859e0 1.470087080961e-1 7.763333854990e-2 -6.696956846958e-2 5.125955283016e-3 1.727460305058e-2 1.249369258330e-2 9.791446274789e-3 3.449594177321e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994742893044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223992978052e0 3.958186325188e-1 1.693328021823e0 1.139507696790e0 1.346186297016e0 -1.422374267952e-2 7.451186769743e-2 8.855103509817e-2 4.002376191299e-3 1.109081455901e-2 1.254080710950e-2 1.468779844761e-2 4.748310421758e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988375908654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207804735099e0 4.040591586283e-1 1.691122788318e0 1.127862254498e0 1.349859296385e0 -1.096017967637e-2 7.637170791270e-2 9.429967263598e-2 4.193416736843e-3 1.124484992335e-2 1.289732948586e-2 1.477524019439e-2 4.845638512381e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996694498220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230337137452e0 3.928411790184e-1 1.172244955632e0 1.142222714007e0 1.867691383854e0 1.386544197235e-1 7.363235449531e-2 -6.774011357861e-2 5.046288806491e-3 1.628228195151e-2 1.263575391950e-2 9.076950367892e-3 3.769192570933e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992203543837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216519421095e0 4.017390441527e-1 1.658419725507e0 1.125416190408e0 1.392453632445e0 -4.525680682879e-3 7.644851394185e-2 7.778428741851e-2 3.748580786571e-3 1.149542583355e-2 1.244532294156e-2 1.545596331206e-2 4.803116676754e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947752148164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153783475174e0 4.343289717397e-1 1.114378793785e0 1.115162279960e0 1.837704188691e0 1.945129618256e-1 8.858174026082e-2 -4.285617504624e-2 5.431567910431e-3 1.751777875550e-2 1.533034335324e-2 9.589016490689e-3 4.287205263828e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982731866485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201167246066e0 4.095241012421e-1 1.667044707022e0 1.125135738427e0 1.365112743843e0 -3.850765906428e-3 8.065452817089e-2 8.926431733493e-2 3.978087983240e-3 1.151797434972e-2 1.258706532666e-2 1.566099071509e-2 4.935131910157e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982459351741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207242603992e0 4.062974921071e-1 1.678379208683e0 1.118890260735e0 1.372207857415e0 -7.771875545182e-3 7.636218875343e-2 8.364973756110e-2 3.735189910045e-3 1.141510009128e-2 1.248226396429e-2 1.512239704109e-2 4.446927032176e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980683930113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198301207457e0 4.101460609226e-1 1.707916364708e0 1.115441947575e0 1.331758772845e0 -1.231330310568e-2 7.845394904146e-2 1.024635223295e-1 4.124989356516e-3 1.125909737433e-2 1.315653863530e-2 1.508372798542e-2 4.891054987700e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968843048219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185329305117e0 4.184603817682e-1 1.675210082757e0 1.116878069717e0 1.343661848298e0 -3.106575950652e-3 8.026197472658e-2 1.034593617442e-1 4.057426151029e-3 1.161517767720e-2 1.310469978615e-2 1.523225036604e-2 4.679046060855e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967988548913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180220528257e0 4.205527382318e-1 1.679803367750e0 1.112700516970e0 1.339988498207e0 -1.848724791233e-3 8.041250583892e-2 1.071289663141e-1 4.075184768160e-3 1.146831861673e-2 1.363030526184e-2 1.509243493519e-2 4.763908553247e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005686886537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240290183032e0 3.870574878609e-1 1.694077939767e0 1.150825380223e0 1.359319087441e0 -1.859899923101e-2 6.935855370311e-2 7.729809477505e-2 3.913044251049e-3 1.092173724824e-2 1.206448205589e-2 1.435029276542e-2 4.809602644629e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980538108133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203608361267e0 4.069787506722e-1 1.158082021667e0 1.127202269028e0 1.853945628738e0 1.581896469106e-1 7.964312147205e-2 -5.603378828397e-2 5.314003145002e-3 1.676989641622e-2 1.353910802369e-2 9.195622303302e-3 4.103466773157e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983424168586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206638290166e0 4.053894251733e-1 1.167111748792e0 1.131368591637e0 1.854402098811e0 1.546589175543e-1 7.632866370145e-2 -6.085321370680e-2 5.279907863396e-3 1.650243527879e-2 1.334586766979e-2 9.257700128672e-3 3.993735517154e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965372377850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175577135862e0 4.226482480851e-1 1.668649694225e0 1.125048429408e0 1.331356154993e0 2.567103941666e-3 8.077101152407e-2 1.092798037153e-1 4.252536286454e-3 1.161023018063e-2 1.364334265594e-2 1.512007303327e-2 4.848613940157e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.333983776863e-2" y3="-1.579789949151e-2" z3="2.879037001311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187568045142e0" y3="6.936773062568e-1" z3="-8.394364919057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150731516817e0" y3="2.139664964983e0" z3="-3.407204122332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.418994577162e-2" y3="2.891888768525e0" z3="5.958741475725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517133828107e0" y3="-5.286022059219e-3" z3="7.111033994537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271501322970e0" y3="6.818144773721e-1" z3="-2.240485095888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278476130431e0" y3="2.193212499777e0" z3="-1.396846684935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516377671880e0" y3="2.869502552721e0" z3="1.773423066169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951964390379e0" y3="1.713420894290e-2" z3="3.216955147756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710515494407e0" y3="7.215037435953e-1" z3="-3.117593993208e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687410911868e0" y3="2.144226583333e0" z3="1.176549950235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904949326619e0" y3="2.891967190834e0" z3="-2.000697053902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379189567787e0" y3="-1.358323903462e-2" z3="-5.196214521130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181793396735e0" y3="6.897575725463e-1" z3="-1.304470879464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208011838324e0" y3="2.143921170508e0" z3="-3.603927911767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401919265411e0" y3="2.875931041882e0" z3="2.575514257854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882863256419e0" y3="-1.624117291909e-2" z3="1.060459137628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650014477552e0" y3="6.863502923321e-1" z3="-2.274986413791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661715283638e0" y3="2.189211435415e0" z3="-9.096181244887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866620319166e0" y3="2.852890963354e0" z3="3.723616119616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230356323672e1" y3="-1.093748921526e-2" z3="2.071135625510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106801035658e1" y3="7.013495961739e-1" z3="2.196028597725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106639629811e1" y3="2.138276637119e0" z3="3.619852278172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227768763865e1" y3="2.861015536812e0" z3="4.068220220578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472095463372e1" y3="1.617350712815e-2" z3="-4.684838325010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351812373453e1" y3="6.935772641800e-1" z3="1.018380033681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347253969221e1" y3="2.150871106102e0" z3="-4.844685568270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474436884004e1" y3="2.903447197074e0" z3="-1.208533764925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724727210256e1" y3="-2.808010734992e-2" z3="-3.323921572608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594258789116e1" y3="7.399870872184e-1" z3="-3.993593884716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599562398773e1" y3="2.167145966863e0" z3="-1.374374764763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719478799887e1" y3="2.836389699182e0" z3="-6.974188393156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969697543229e1" y3="2.446845954816e-2" z3="1.993299503909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847003902315e1" y3="7.397214432780e-1" z3="-1.312192848360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842741888129e1" y3="2.115403669786e0" z3="-1.527172505628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966107370952e1" y3="2.878511274464e0" z3="-2.935981655446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479392737061e-2" y3="4.245444847675e0" z3="3.252146126236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234600988044e0" y3="4.956587903758e0" z3="3.427711038018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231166987205e0" y3="6.383199844587e0" z3="5.030697872523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.931554723910e-3" y3="7.092578128296e0" z3="5.443546077500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495818467298e0" y3="4.274486917208e0" z3="3.800631088739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254456889686e0" y3="4.978452444790e0" z3="4.625347028766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242460061719e0" y3="6.376565538526e0" z3="5.264639187568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475956389692e0" y3="7.110196339922e0" z3="3.956249071399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936609217356e0" y3="4.285583576439e0" z3="2.098069748288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721174980301e0" y3="4.979152577844e0" z3="3.862155333818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731162594879e0" y3="6.401610780686e0" z3="3.321259169449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927265079344e0" y3="7.070349383963e0" z3="7.759731873114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388508039469e0" y3="4.238531030518e0" z3="2.525043797462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151722848460e0" y3="4.961735582338e0" z3="2.475441212714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165150036805e0" y3="6.382936324504e0" z3="1.694276584106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390615632741e0" y3="7.050146342735e0" z3="7.175687715677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846650714682e0" y3="4.254395704025e0" z3="5.457174225469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615183124843e0" y3="4.953992637852e0" z3="4.305010107010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610014585032e0" y3="6.359694188453e0" z3="3.007884941936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850152350254e0" y3="7.050841924019e0" z3="2.664024539098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229753006717e1" y3="4.255058684978e0" z3="5.535726326640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107353570298e1" y3="4.970316266641e0" z3="6.341835762683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105523287576e1" y3="6.391130208186e0" z3="4.989770421205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230331714527e1" y3="7.117627563258e0" z3="4.105033309932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475649519064e1" y3="4.304960099551e0" z3="2.745768951937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354579284653e1" y3="4.984497527692e0" z3="4.842945291480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354142568618e1" y3="6.398239593137e0" z3="4.938787520189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477030050673e1" y3="7.097822522796e0" z3="3.502563034664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722046439973e1" y3="4.267588360959e0" z3="6.427633175901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598700927874e1" y3="4.987730166503e0" z3="2.033535633582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597601246004e1" y3="6.387387704445e0" z3="2.364286819203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718567709516e1" y3="7.125817054125e0" z3="-7.379599215889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967887522245e1" y3="4.272484144134e0" z3="1.287325867275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843582642312e1" y3="4.936651621188e0" z3="1.437654679308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848359141081e1" y3="6.381335243383e0" z3="-2.113022864676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968625751840e1" y3="7.105467043293e0" z3="3.507010265467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.708998302044e-2" y3="8.490969050201e0" z3="3.914207951199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226637191758e0" y3="9.220292197168e0" z3="3.682012141557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231190990290e0" y3="1.065376505170e1" z3="2.502943027882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.272120472645e-2" y3="1.137509533427e1" z3="6.108063898682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453842358164e0" y3="8.475752641000e0" z3="1.997472218155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200849666296e0" y3="9.167623533314e0" z3="8.264986268511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220108100259e0" y3="1.064054551343e1" z3="-1.962198482699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489308050994e0" y3="1.135769718666e1" z3="1.127275453214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899753297352e0" y3="8.464190584803e0" z3="-3.594203258914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633679210920e0" y3="9.209459548647e0" z3="-2.392647172454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687370105584e0" y3="1.065636652863e1" z3="-2.703327567549e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913433983975e0" y3="1.133826226351e1" z3="1.551439845071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416039745634e0" y3="8.475396359839e0" z3="-2.444768293308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157808810016e0" y3="9.240924135419e0" z3="-3.865400877015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151254369043e0" y3="1.064869258251e1" z3="3.203444439058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361860314986e0" y3="1.131515077097e1" z3="2.105012588484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838230385146e0" y3="8.452058366967e0" z3="-1.584308334071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621681513859e0" y3="9.219746181926e0" z3="4.315430115088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612197891047e0" y3="1.059034569848e1" z3="1.469341719996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855507871408e0" y3="1.131082595764e1" z3="1.740984973552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232087555046e1" y3="8.450635790034e0" z3="4.631796014607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110983200146e1" y3="9.194890699094e0" z3="-2.884766348120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107909265751e1" y3="1.064250493164e1" z3="-1.473368535497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228173049477e1" y3="1.134492310293e1" z3="6.493222263387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479312913870e1" y3="8.493079728219e0" z3="8.163415222599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355386447885e1" y3="9.123841909892e0" z3="-2.568796703407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353290837035e1" y3="1.068999608290e1" z3="-2.781899149987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477109365985e1" y3="1.137867551510e1" z3="-8.142147661454e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721282269120e1" y3="8.557857005694e0" z3="1.695703373179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598398323403e1" y3="9.236629630684e0" z3="6.928045884083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598486285153e1" y3="1.066457649498e1" z3="1.186714245322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722244370698e1" y3="1.133760067802e1" z3="1.083248095601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966102692271e1" y3="8.511672671713e0" z3="3.696834574981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842496249523e1" y3="9.228603412761e0" z3="2.879308491091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842587556012e1" y3="1.065330043240e1" z3="2.765040011562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966838823414e1" y3="1.136200371401e1" z3="2.725244358065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.865385176871e-3" y3="1.275451490407e1" z3="-2.462603412218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209127032671e0" y3="1.349610673278e1" z3="1.094760978480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228809058727e0" y3="1.490315973701e1" z3="2.684550775417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.810542730655e-2" y3="1.563583398785e1" z3="-3.459244370652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492669111863e0" y3="1.275332567337e1" z3="7.691798939378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258506769499e0" y3="1.344540569946e1" z3="-2.855513134513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279310518984e0" y3="1.492077383623e1" z3="-3.672069323640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489821923923e0" y3="1.562479588457e1" z3="7.132902726496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911451095197e0" y3="1.275176208010e1" z3="3.241544186191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689687589393e0" y3="1.346457532295e1" z3="2.313888708877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682839698148e0" y3="1.490301847766e1" z3="2.440761725916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914454751321e0" y3="1.560214066176e1" z3="3.442283344077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372336748676e0" y3="1.273822144032e1" z3="3.700939189563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147718550362e0" y3="1.345611054035e1" z3="4.041098210196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152611090912e0" y3="1.487525215731e1" z3="3.739611308786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378426191305e0" y3="1.555143632138e1" z3="2.485274225750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846144660611e0" y3="1.272279403414e1" z3="2.555843861914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599396436107e0" y3="1.344315227906e1" z3="3.141868763085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582958802772e0" y3="1.484648447208e1" z3="2.154502018413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805238697580e0" y3="1.556945692527e1" z3="-1.694742237309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229293330681e1" y3="1.273905403063e1" z3="2.764546493101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106568113493e1" y3="1.341468780560e1" z3="2.417023943887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109193653578e1" y3="1.482752528220e1" z3="-1.043632649323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233295712611e1" y3="1.556529193095e1" z3="3.564588110629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472750803451e1" y3="1.277630680242e1" z3="1.854532713369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352637808246e1" y3="1.346752537190e1" z3="2.837048008033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351995936540e1" y3="1.490352938220e1" z3="2.363111138441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476923224529e1" y3="1.563505760617e1" z3="3.067521219919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724993772252e1" y3="1.277911623286e1" z3="-8.924501610610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596108256575e1" y3="1.352828837000e1" z3="-2.133966605709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599405199862e1" y3="1.494570391565e1" z3="3.192889351645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721817371676e1" y3="1.562561907565e1" z3="3.760252871073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967966478444e1" y3="1.278571817596e1" z3="2.310624026348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847537305759e1" y3="1.350678078317e1" z3="2.053641003068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846031075995e1" y3="1.490320759041e1" z3="2.923316872280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968874874497e1" y3="1.561296797906e1" z3="2.364402744425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113355369150e-3" y3="1.709994891243e1" z3="-1.262275300450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230302378022e0" y3="1.776746750312e1" z3="2.785741876822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214272029845e0" y3="1.917977981333e1" z3="3.118211355768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.181886197528e-2" y3="1.987359988747e1" z3="2.199979256096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473259438093e0" y3="1.702615406475e1" z3="2.251007517812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266796553004e0" y3="1.776957977843e1" z3="1.492013179179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263799981453e0" y3="1.915337198651e1" z3="2.455564367019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504155021813e0" y3="1.986596002476e1" z3="2.599334321090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902793890510e0" y3="1.700467217974e1" z3="3.150754663727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703341524689e0" y3="1.772933862196e1" z3="3.554262860826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718118924850e0" y3="1.915797944515e1" z3="3.076837756089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945330995985e0" y3="1.987796091662e1" z3="2.026707589413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399051179323e0" y3="1.697858145180e1" z3="-8.700151906690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121725749439e0" y3="1.773056291156e1" z3="-1.122103425540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162895579878e0" y3="1.917748214077e1" z3="1.625080528352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384619269856e0" y3="1.985363687862e1" z3="9.433399036397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849432189731e0" y3="1.702935095192e1" z3="2.830446213623e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643594325171e0" y3="1.773242856138e1" z3="7.552055880057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630126930931e0" y3="1.913017430559e1" z3="9.631927763761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860323592374e0" y3="1.983321571787e1" z3="1.203156213609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230437873051e1" y3="1.698550784956e1" z3="-2.923430077257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105956019090e1" y3="1.771881411336e1" z3="-5.765733972990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108112650127e1" y3="1.912055278534e1" z3="6.797351750612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231299744187e1" y3="1.984799120356e1" z3="9.972446583799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479118337108e1" y3="1.703213439483e1" z3="2.312139178069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358886552192e1" y3="1.774239287854e1" z3="-1.834835513276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354561068385e1" y3="1.918034772951e1" z3="3.716835598194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475781402529e1" y3="1.987757833523e1" z3="3.486844331742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722453873719e1" y3="1.704333202719e1" z3="4.360799241511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599814324205e1" y3="1.774786529184e1" z3="3.295888188162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600626273562e1" y3="1.916266436415e1" z3="1.326758777460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721898414263e1" y3="1.984081059949e1" z3="8.248495295505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968745924299e1" y3="1.704959490424e1" z3="3.382124160018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845413789189e1" y3="1.775648294073e1" z3="4.263644064561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844834451032e1" y3="1.916821468531e1" z3="2.986209761226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967538898932e1" y3="1.988895990640e1" z3="2.390084351928e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.287834399075e-1" y3="1.652566090411e1" z3="-1.481651725376e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680967159854e0" y3="1.730781040556e1" z3="-1.306801036099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305155047335e1" y3="1.734652404737e1" z3="-1.486176532387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391389381532e0" y3="1.412550755372e1" z3="-1.577402975818e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041809196438e1" y3="1.509510676424e1" z3="-1.397155324457e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658902968423e1" y3="1.323267623361e1" z3="-1.307196331978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.157024549190e0" y3="9.774877328638e0" z3="-1.355640155165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901554472495e0" y3="8.885075975307e0" z3="-1.574561603462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351447874999e1" y3="9.895682314304e0" z3="-1.474259516818e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112164440204e0" y3="8.746946753419e0" z3="-1.545306906379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043381981787e1" y3="8.719992519083e0" z3="-1.483737620531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788635230536e1" y3="6.764640345204e0" z3="-1.297499176832e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766835794305e0" y3="2.617767644463e0" z3="-1.561686730900e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.498698905102e0" y3="2.636120819576e0" z3="-1.515102821066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394884216460e1" y3="2.636277229360e0" z3="-1.344438491656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291869752040e0" y3="1.483267738723e0" z3="-1.426659721148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772110196083e0" y3="1.521715125412e0" z3="-1.403175603073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659046156798e1" y3="2.536689441106e-1" z3="-1.596542254556e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0133,-.0158,.0288;-1.1876,.6937,-.0839;-1.1507,2.1397,-.3407;.0342,2.8919,.0596;2.5171,-.0053,.0711;1.2715,.6818,-.224;1.2785,2.1932,-.1397;2.5164,2.8695,.1773;4.952,.0171,.0322;3.7105,.7215,-.0031;3.6874,2.1442,.0118;4.9049,2.892,-.2001;7.3792,-.0136,-.052;6.1818,.6898,-.1304;6.208,2.1439,-.3604;7.4019,2.8759,.0258;9.8829,-.0162,.106;8.65,.6864,-.2275;8.6617,2.1892,-.091;9.8666,2.8529,.3724;12.3036,-.0109,.2071;11.068,.7013,.2196;11.0664,2.1383,.362;12.2777,2.861,.4068;14.721,.0162,-.0468;13.5181,.6936,.1018;13.4725,2.1509,-.0484;14.7444,2.9034,-.1209;17.2473,-.0281,-.3324;15.9426,.74,-.3994;15.9956,2.1671,-.1374;17.1948,2.8364,-.0697;19.697,.0245,.0199;18.47,.7397,-.1312;18.4274,2.1154,-.1527;19.6611,2.8785,-.2936;.0148,4.2454,.3252;-1.2346,4.9566,.3428;-1.2312,6.3832,.5031;-.0019,7.0926,.5444;2.4958,4.2745,.3801;1.2545,4.9785,.4625;1.2425,6.3766,.5265;2.476,7.1102,.3956;4.9366,4.2856,.2098;3.7212,4.9792,.3862;3.7312,6.4016,.3321;4.9273,7.0703,.0776;7.3885,4.2385,.2525;6.1517,4.9617,.2475;6.1652,6.3829,.1694;7.3906,7.0501,.0718;9.8467,4.2544,.5457;8.6152,4.954,.4305;8.61,6.3597,.3008;9.8502,7.0508,.2664;12.2975,4.2551,.5536;11.0735,4.9703,.6342;11.0552,6.3911,.499;12.3033,7.1176,.4105;14.7565,4.305,.2746;13.5458,4.9845,.4843;13.5414,6.3982,.4939;14.7703,7.0978,.3503;17.2205,4.2676,.0643;15.987,4.9877,.2034;15.976,6.3874,.2364;17.1857,7.1258,-.0738;19.6789,4.2725,.1287;18.4358,4.9367,.1438;18.4836,6.3813,-.0211;19.6863,7.1055,.3507;-.0271,8.491,.3914;-1.2266,9.2203,.3682;-1.2312,10.6538,.2503;-.0227,11.3751,.0611;2.4538,8.4758,.1997;1.2008,9.1676,.0083;1.2201,10.6405,-.1962;2.4893,11.3577,.0113;4.8998,8.4642,-.3594;3.6337,9.2095,-.2393;3.6874,10.6564,0;4.9134,11.3383,.1551;7.416,8.4754,-.2445;6.1578,9.2409,-.3865;6.1513,10.6487,.032;7.3619,11.3152,.2105;9.8382,8.4521,-.1584;8.6217,9.2197,.0432;8.6122,10.5903,.1469;9.8555,11.3108,.1741;12.3209,8.4506,.0463;11.1098,9.1949,-.2885;11.0791,10.6425,-.0147;12.2817,11.3449,.0649;14.7931,8.4931,.0816;13.5539,9.1238,-.2569;13.5329,10.69,-.2782;14.7711,11.3787,-.0008;17.2128,8.5579,.1696;15.984,9.2366,.0693;15.9849,10.6646,.0119;17.2224,11.3376,.1083;19.661,8.5117,.3697;18.425,9.2286,.2879;18.4259,10.6533,.2765;19.6684,11.362,.2725;-.0079,12.7545,-.0246;-1.2091,13.4961,.1095;-1.2288,14.9032,.0268;-.0181,15.6358,-.3459;2.4927,12.7533,.0769;1.2585,13.4454,-.2856;1.2793,14.9208,-.3672;2.4898,15.6248,.0713;4.9115,12.7518,.3242;3.6897,13.4646,.2314;3.6828,14.903,.2441;4.9145,15.6021,.3442;7.3723,12.7382,.3701;6.1477,13.4561,.4041;6.1526,14.8753,.374;7.3784,15.5514,.2485;9.8461,12.7228,.2556;8.5994,13.4432,.3142;8.583,14.8465,.2155;9.8052,15.5695,-.1695;12.2929,12.7391,.2765;11.0657,13.4147,.2417;11.0919,14.8275,-.1044;12.333,15.5653,.0356;14.7275,12.7763,.1855;13.5264,13.4675,.2837;13.52,14.9035,.2363;14.7692,15.6351,.3068;17.2499,12.7791,-.0892;15.9611,13.5283,-.0213;15.9941,14.9457,.3193;17.2182,15.6256,.376;19.6797,12.7857,.2311;18.4754,13.5068,.2054;18.4603,14.9032,.2923;19.6887,15.613,.2364;.0011,17.0999,-.1262;-1.2303,17.7675,.2786;-1.2143,19.1798,.3118;.0218,19.8736,.22;2.4733,17.0262,.2251;1.2668,17.7696,.1492;1.2638,19.1534,.2456;2.5042,19.866,.2599;4.9028,17.0047,.3151;3.7033,17.7293,.3554;3.7181,19.158,.3077;4.9453,19.878,.2027;7.3991,16.9786,-.087;6.1217,17.7306,-.0112;6.1629,19.1775,.1625;7.3846,19.8536,.0943;9.8494,17.0294,.0028;8.6436,17.7324,.0755;8.6301,19.1302,.0963;9.8603,19.8332,.1203;12.3044,16.9855,-.2923;11.0596,17.7188,-.0577;11.0811,19.1206,.068;12.313,19.848,.0997;14.7912,17.0321,.2312;13.5889,17.7424,-.1835;13.5456,19.1803,.0372;14.7578,19.8776,.0349;17.2245,17.0433,.4361;15.9981,17.7479,.3296;16.0063,19.1627,.1327;17.219,19.8408,.0825;19.6875,17.0496,.3382;18.4541,17.7565,.4264;18.4483,19.1682,.2986;19.6754,19.889,.239;-.1288,16.5257,-1.4817;6.681,17.3078,-1.3068;13.0516,17.3465,-1.4862;1.3914,14.1255,-1.5774;10.4181,15.0951,-1.3972;16.589,13.2327,-1.3072;1.157,9.7749,-1.3556;6.9016,8.8851,-1.5746;13.5145,9.8957,-1.4743;4.1122,8.7469,-1.5453;10.4338,8.72,-1.4837;17.8864,6.7646,-1.2975;-1.7668,2.6178,-1.5617;5.4987,2.6361,-1.5151;13.9488,2.6363,-1.3444;1.2919,1.4833,-1.4267;8.7721,1.5217,-1.4032;16.5905,.2537,-1.5965;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="141">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.333983776863e-2" y3="-1.579789949151e-2" z3="2.879037001311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187568045142e0" y3="6.936773062568e-1" z3="-8.394364919057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150731516817e0" y3="2.139664964983e0" z3="-3.407204122332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.418994577162e-2" y3="2.891888768525e0" z3="5.958741475725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517133828107e0" y3="-5.286022059219e-3" z3="7.111033994537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271501322970e0" y3="6.818144773721e-1" z3="-2.240485095888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278476130431e0" y3="2.193212499777e0" z3="-1.396846684935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516377671880e0" y3="2.869502552721e0" z3="1.773423066169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951964390379e0" y3="1.713420894290e-2" z3="3.216955147756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710515494407e0" y3="7.215037435953e-1" z3="-3.117593993208e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687410911868e0" y3="2.144226583333e0" z3="1.176549950235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904949326619e0" y3="2.891967190834e0" z3="-2.000697053902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379189567787e0" y3="-1.358323903462e-2" z3="-5.196214521130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181793396735e0" y3="6.897575725463e-1" z3="-1.304470879464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208011838324e0" y3="2.143921170508e0" z3="-3.603927911767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401919265411e0" y3="2.875931041882e0" z3="2.575514257854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882863256419e0" y3="-1.624117291909e-2" z3="1.060459137628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650014477552e0" y3="6.863502923321e-1" z3="-2.274986413791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661715283638e0" y3="2.189211435415e0" z3="-9.096181244887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866620319166e0" y3="2.852890963354e0" z3="3.723616119616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230356323672e1" y3="-1.093748921526e-2" z3="2.071135625510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106801035658e1" y3="7.013495961739e-1" z3="2.196028597725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106639629811e1" y3="2.138276637119e0" z3="3.619852278172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227768763865e1" y3="2.861015536812e0" z3="4.068220220578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472095463372e1" y3="1.617350712815e-2" z3="-4.684838325010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351812373453e1" y3="6.935772641800e-1" z3="1.018380033681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347253969221e1" y3="2.150871106102e0" z3="-4.844685568270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474436884004e1" y3="2.903447197074e0" z3="-1.208533764925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724727210256e1" y3="-2.808010734992e-2" z3="-3.323921572608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594258789116e1" y3="7.399870872184e-1" z3="-3.993593884716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599562398773e1" y3="2.167145966863e0" z3="-1.374374764763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719478799887e1" y3="2.836389699182e0" z3="-6.974188393156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969697543229e1" y3="2.446845954816e-2" z3="1.993299503909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847003902315e1" y3="7.397214432780e-1" z3="-1.312192848360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842741888129e1" y3="2.115403669786e0" z3="-1.527172505628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966107370952e1" y3="2.878511274464e0" z3="-2.935981655446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479392737061e-2" y3="4.245444847675e0" z3="3.252146126236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234600988044e0" y3="4.956587903758e0" z3="3.427711038018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231166987205e0" y3="6.383199844587e0" z3="5.030697872523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.931554723910e-3" y3="7.092578128296e0" z3="5.443546077500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495818467298e0" y3="4.274486917208e0" z3="3.800631088739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254456889686e0" y3="4.978452444790e0" z3="4.625347028766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242460061719e0" y3="6.376565538526e0" z3="5.264639187568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475956389692e0" y3="7.110196339922e0" z3="3.956249071399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936609217356e0" y3="4.285583576439e0" z3="2.098069748288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721174980301e0" y3="4.979152577844e0" z3="3.862155333818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731162594879e0" y3="6.401610780686e0" z3="3.321259169449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927265079344e0" y3="7.070349383963e0" z3="7.759731873114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388508039469e0" y3="4.238531030518e0" z3="2.525043797462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151722848460e0" y3="4.961735582338e0" z3="2.475441212714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165150036805e0" y3="6.382936324504e0" z3="1.694276584106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390615632741e0" y3="7.050146342735e0" z3="7.175687715677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846650714682e0" y3="4.254395704025e0" z3="5.457174225469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615183124843e0" y3="4.953992637852e0" z3="4.305010107010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610014585032e0" y3="6.359694188453e0" z3="3.007884941936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850152350254e0" y3="7.050841924019e0" z3="2.664024539098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229753006717e1" y3="4.255058684978e0" z3="5.535726326640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107353570298e1" y3="4.970316266641e0" z3="6.341835762683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105523287576e1" y3="6.391130208186e0" z3="4.989770421205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230331714527e1" y3="7.117627563258e0" z3="4.105033309932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475649519064e1" y3="4.304960099551e0" z3="2.745768951937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354579284653e1" y3="4.984497527692e0" z3="4.842945291480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354142568618e1" y3="6.398239593137e0" z3="4.938787520189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477030050673e1" y3="7.097822522796e0" z3="3.502563034664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722046439973e1" y3="4.267588360959e0" z3="6.427633175901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598700927874e1" y3="4.987730166503e0" z3="2.033535633582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597601246004e1" y3="6.387387704445e0" z3="2.364286819203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718567709516e1" y3="7.125817054125e0" z3="-7.379599215889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967887522245e1" y3="4.272484144134e0" z3="1.287325867275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843582642312e1" y3="4.936651621188e0" z3="1.437654679308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848359141081e1" y3="6.381335243383e0" z3="-2.113022864676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968625751840e1" y3="7.105467043293e0" z3="3.507010265467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.708998302044e-2" y3="8.490969050201e0" z3="3.914207951199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226637191758e0" y3="9.220292197168e0" z3="3.682012141557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231190990290e0" y3="1.065376505170e1" z3="2.502943027882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.272120472645e-2" y3="1.137509533427e1" z3="6.108063898682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453842358164e0" y3="8.475752641000e0" z3="1.997472218155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200849666296e0" y3="9.167623533314e0" z3="8.264986268511e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220108100259e0" y3="1.064054551343e1" z3="-1.962198482699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489308050994e0" y3="1.135769718666e1" z3="1.127275453214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899753297352e0" y3="8.464190584803e0" z3="-3.594203258914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633679210920e0" y3="9.209459548647e0" z3="-2.392647172454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687370105584e0" y3="1.065636652863e1" z3="-2.703327567549e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913433983975e0" y3="1.133826226351e1" z3="1.551439845071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416039745634e0" y3="8.475396359839e0" z3="-2.444768293308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157808810016e0" y3="9.240924135419e0" z3="-3.865400877015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151254369043e0" y3="1.064869258251e1" z3="3.203444439058e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361860314986e0" y3="1.131515077097e1" z3="2.105012588484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838230385146e0" y3="8.452058366967e0" z3="-1.584308334071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621681513859e0" y3="9.219746181926e0" z3="4.315430115088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612197891047e0" y3="1.059034569848e1" z3="1.469341719996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855507871408e0" y3="1.131082595764e1" z3="1.740984973552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232087555046e1" y3="8.450635790034e0" z3="4.631796014607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110983200146e1" y3="9.194890699094e0" z3="-2.884766348120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107909265751e1" y3="1.064250493164e1" z3="-1.473368535497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228173049477e1" y3="1.134492310293e1" z3="6.493222263387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479312913870e1" y3="8.493079728219e0" z3="8.163415222599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355386447885e1" y3="9.123841909892e0" z3="-2.568796703407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353290837035e1" y3="1.068999608290e1" z3="-2.781899149987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477109365985e1" y3="1.137867551510e1" z3="-8.142147661454e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721282269120e1" y3="8.557857005694e0" z3="1.695703373179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598398323403e1" y3="9.236629630684e0" z3="6.928045884083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598486285153e1" y3="1.066457649498e1" z3="1.186714245322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722244370698e1" y3="1.133760067802e1" z3="1.083248095601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966102692271e1" y3="8.511672671713e0" z3="3.696834574981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842496249523e1" y3="9.228603412761e0" z3="2.879308491091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842587556012e1" y3="1.065330043240e1" z3="2.765040011562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966838823414e1" y3="1.136200371401e1" z3="2.725244358065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.865385176871e-3" y3="1.275451490407e1" z3="-2.462603412218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209127032671e0" y3="1.349610673278e1" z3="1.094760978480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228809058727e0" y3="1.490315973701e1" z3="2.684550775417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.810542730655e-2" y3="1.563583398785e1" z3="-3.459244370652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492669111863e0" y3="1.275332567337e1" z3="7.691798939378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258506769499e0" y3="1.344540569946e1" z3="-2.855513134513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279310518984e0" y3="1.492077383623e1" z3="-3.672069323640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489821923923e0" y3="1.562479588457e1" z3="7.132902726496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911451095197e0" y3="1.275176208010e1" z3="3.241544186191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689687589393e0" y3="1.346457532295e1" z3="2.313888708877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682839698148e0" y3="1.490301847766e1" z3="2.440761725916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914454751321e0" y3="1.560214066176e1" z3="3.442283344077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372336748676e0" y3="1.273822144032e1" z3="3.700939189563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147718550362e0" y3="1.345611054035e1" z3="4.041098210196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152611090912e0" y3="1.487525215731e1" z3="3.739611308786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378426191305e0" y3="1.555143632138e1" z3="2.485274225750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846144660611e0" y3="1.272279403414e1" z3="2.555843861914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599396436107e0" y3="1.344315227906e1" z3="3.141868763085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582958802772e0" y3="1.484648447208e1" z3="2.154502018413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805238697580e0" y3="1.556945692527e1" z3="-1.694742237309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229293330681e1" y3="1.273905403063e1" z3="2.764546493101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106568113493e1" y3="1.341468780560e1" z3="2.417023943887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109193653578e1" y3="1.482752528220e1" z3="-1.043632649323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233295712611e1" y3="1.556529193095e1" z3="3.564588110629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472750803451e1" y3="1.277630680242e1" z3="1.854532713369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352637808246e1" y3="1.346752537190e1" z3="2.837048008033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351995936540e1" y3="1.490352938220e1" z3="2.363111138441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476923224529e1" y3="1.563505760617e1" z3="3.067521219919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724993772252e1" y3="1.277911623286e1" z3="-8.924501610610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596108256575e1" y3="1.352828837000e1" z3="-2.133966605709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599405199862e1" y3="1.494570391565e1" z3="3.192889351645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721817371676e1" y3="1.562561907565e1" z3="3.760252871073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967966478444e1" y3="1.278571817596e1" z3="2.310624026348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847537305759e1" y3="1.350678078317e1" z3="2.053641003068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846031075995e1" y3="1.490320759041e1" z3="2.923316872280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968874874497e1" y3="1.561296797906e1" z3="2.364402744425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.113355369150e-3" y3="1.709994891243e1" z3="-1.262275300450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230302378022e0" y3="1.776746750312e1" z3="2.785741876822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214272029845e0" y3="1.917977981333e1" z3="3.118211355768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.181886197528e-2" y3="1.987359988747e1" z3="2.199979256096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473259438093e0" y3="1.702615406475e1" z3="2.251007517812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266796553004e0" y3="1.776957977843e1" z3="1.492013179179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263799981453e0" y3="1.915337198651e1" z3="2.455564367019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504155021813e0" y3="1.986596002476e1" z3="2.599334321090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902793890510e0" y3="1.700467217974e1" z3="3.150754663727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703341524689e0" y3="1.772933862196e1" z3="3.554262860826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718118924850e0" y3="1.915797944515e1" z3="3.076837756089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945330995985e0" y3="1.987796091662e1" z3="2.026707589413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399051179323e0" y3="1.697858145180e1" z3="-8.700151906690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121725749439e0" y3="1.773056291156e1" z3="-1.122103425540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162895579878e0" y3="1.917748214077e1" z3="1.625080528352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384619269856e0" y3="1.985363687862e1" z3="9.433399036397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849432189731e0" y3="1.702935095192e1" z3="2.830446213623e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643594325171e0" y3="1.773242856138e1" z3="7.552055880057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630126930931e0" y3="1.913017430559e1" z3="9.631927763761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860323592374e0" y3="1.983321571787e1" z3="1.203156213609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230437873051e1" y3="1.698550784956e1" z3="-2.923430077257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105956019090e1" y3="1.771881411336e1" z3="-5.765733972990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108112650127e1" y3="1.912055278534e1" z3="6.797351750612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231299744187e1" y3="1.984799120356e1" z3="9.972446583799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479118337108e1" y3="1.703213439483e1" z3="2.312139178069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358886552192e1" y3="1.774239287854e1" z3="-1.834835513276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354561068385e1" y3="1.918034772951e1" z3="3.716835598194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475781402529e1" y3="1.987757833523e1" z3="3.486844331742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722453873719e1" y3="1.704333202719e1" z3="4.360799241511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599814324205e1" y3="1.774786529184e1" z3="3.295888188162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600626273562e1" y3="1.916266436415e1" z3="1.326758777460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721898414263e1" y3="1.984081059949e1" z3="8.248495295505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968745924299e1" y3="1.704959490424e1" z3="3.382124160018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845413789189e1" y3="1.775648294073e1" z3="4.263644064561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844834451032e1" y3="1.916821468531e1" z3="2.986209761226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967538898932e1" y3="1.988895990640e1" z3="2.390084351928e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.287834399075e-1" y3="1.652566090411e1" z3="-1.481651725376e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680967159854e0" y3="1.730781040556e1" z3="-1.306801036099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305155047335e1" y3="1.734652404737e1" z3="-1.486176532387e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391389381532e0" y3="1.412550755372e1" z3="-1.577402975818e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041809196438e1" y3="1.509510676424e1" z3="-1.397155324457e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658902968423e1" y3="1.323267623361e1" z3="-1.307196331978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.157024549190e0" y3="9.774877328638e0" z3="-1.355640155165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901554472495e0" y3="8.885075975307e0" z3="-1.574561603462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351447874999e1" y3="9.895682314304e0" z3="-1.474259516818e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112164440204e0" y3="8.746946753419e0" z3="-1.545306906379e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043381981787e1" y3="8.719992519083e0" z3="-1.483737620531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788635230536e1" y3="6.764640345204e0" z3="-1.297499176832e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766835794305e0" y3="2.617767644463e0" z3="-1.561686730900e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.498698905102e0" y3="2.636120819576e0" z3="-1.515102821066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394884216460e1" y3="2.636277229360e0" z3="-1.344438491656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.291869752040e0" y3="1.483267738723e0" z3="-1.426659721148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772110196083e0" y3="1.521715125412e0" z3="-1.403175603073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659046156798e1" y3="2.536689441106e-1" z3="-1.596542254556e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0133,-.0158,.0288;-1.1876,.6937,-.0839;-1.1507,2.1397,-.3407;.0342,2.8919,.0596;2.5171,-.0053,.0711;1.2715,.6818,-.224;1.2785,2.1932,-.1397;2.5164,2.8695,.1773;4.952,.0171,.0322;3.7105,.7215,-.0031;3.6874,2.1442,.0118;4.9049,2.892,-.2001;7.3792,-.0136,-.052;6.1818,.6898,-.1304;6.208,2.1439,-.3604;7.4019,2.8759,.0258;9.8829,-.0162,.106;8.65,.6864,-.2275;8.6617,2.1892,-.091;9.8666,2.8529,.3724;12.3036,-.0109,.2071;11.068,.7013,.2196;11.0664,2.1383,.362;12.2777,2.861,.4068;14.721,.0162,-.0468;13.5181,.6936,.1018;13.4725,2.1509,-.0484;14.7444,2.9034,-.1209;17.2473,-.0281,-.3324;15.9426,.74,-.3994;15.9956,2.1671,-.1374;17.1948,2.8364,-.0697;19.697,.0245,.0199;18.47,.7397,-.1312;18.4274,2.1154,-.1527;19.6611,2.8785,-.2936;.0148,4.2454,.3252;-1.2346,4.9566,.3428;-1.2312,6.3832,.5031;-.0019,7.0926,.5444;2.4958,4.2745,.3801;1.2545,4.9785,.4625;1.2425,6.3766,.5265;2.476,7.1102,.3956;4.9366,4.2856,.2098;3.7212,4.9792,.3862;3.7312,6.4016,.3321;4.9273,7.0703,.0776;7.3885,4.2385,.2525;6.1517,4.9617,.2475;6.1652,6.3829,.1694;7.3906,7.0501,.0718;9.8467,4.2544,.5457;8.6152,4.954,.4305;8.61,6.3597,.3008;9.8502,7.0508,.2664;12.2975,4.2551,.5536;11.0735,4.9703,.6342;11.0552,6.3911,.499;12.3033,7.1176,.4105;14.7565,4.305,.2746;13.5458,4.9845,.4843;13.5414,6.3982,.4939;14.7703,7.0978,.3503;17.2205,4.2676,.0643;15.987,4.9877,.2034;15.976,6.3874,.2364;17.1857,7.1258,-.0738;19.6789,4.2725,.1287;18.4358,4.9367,.1438;18.4836,6.3813,-.0211;19.6863,7.1055,.3507;-.0271,8.491,.3914;-1.2266,9.2203,.3682;-1.2312,10.6538,.2503;-.0227,11.3751,.0611;2.4538,8.4758,.1997;1.2008,9.1676,.0083;1.2201,10.6405,-.1962;2.4893,11.3577,.0113;4.8998,8.4642,-.3594;3.6337,9.2095,-.2393;3.6874,10.6564,0;4.9134,11.3383,.1551;7.416,8.4754,-.2445;6.1578,9.2409,-.3865;6.1513,10.6487,.032;7.3619,11.3152,.2105;9.8382,8.4521,-.1584;8.6217,9.2197,.0432;8.6122,10.5903,.1469;9.8555,11.3108,.1741;12.3209,8.4506,.0463;11.1098,9.1949,-.2885;11.0791,10.6425,-.0147;12.2817,11.3449,.0649;14.7931,8.4931,.0816;13.5539,9.1238,-.2569;13.5329,10.69,-.2782;14.7711,11.3787,-.0008;17.2128,8.5579,.1696;15.984,9.2366,.0693;15.9849,10.6646,.0119;17.2224,11.3376,.1083;19.661,8.5117,.3697;18.425,9.2286,.2879;18.4259,10.6533,.2765;19.6684,11.362,.2725;-.0079,12.7545,-.0246;-1.2091,13.4961,.1095;-1.2288,14.9032,.0268;-.0181,15.6358,-.3459;2.4927,12.7533,.0769;1.2585,13.4454,-.2856;1.2793,14.9208,-.3672;2.4898,15.6248,.0713;4.9115,12.7518,.3242;3.6897,13.4646,.2314;3.6828,14.903,.2441;4.9145,15.6021,.3442;7.3723,12.7382,.3701;6.1477,13.4561,.4041;6.1526,14.8753,.374;7.3784,15.5514,.2485;9.8461,12.7228,.2556;8.5994,13.4432,.3142;8.583,14.8465,.2155;9.8052,15.5695,-.1695;12.2929,12.7391,.2765;11.0657,13.4147,.2417;11.0919,14.8275,-.1044;12.333,15.5653,.0356;14.7275,12.7763,.1855;13.5264,13.4675,.2837;13.52,14.9035,.2363;14.7692,15.6351,.3068;17.2499,12.7791,-.0892;15.9611,13.5283,-.0213;15.9941,14.9457,.3193;17.2182,15.6256,.376;19.6797,12.7857,.2311;18.4754,13.5068,.2054;18.4603,14.9032,.2923;19.6887,15.613,.2364;.0011,17.0999,-.1262;-1.2303,17.7675,.2786;-1.2143,19.1798,.3118;.0218,19.8736,.22;2.4733,17.0262,.2251;1.2668,17.7696,.1492;1.2638,19.1534,.2456;2.5042,19.866,.2599;4.9028,17.0047,.3151;3.7033,17.7293,.3554;3.7181,19.158,.3077;4.9453,19.878,.2027;7.3991,16.9786,-.087;6.1217,17.7306,-.0112;6.1629,19.1775,.1625;7.3846,19.8536,.0943;9.8494,17.0294,.0028;8.6436,17.7324,.0755;8.6301,19.1302,.0963;9.8603,19.8332,.1203;12.3044,16.9855,-.2923;11.0596,17.7188,-.0577;11.0811,19.1206,.068;12.313,19.848,.0997;14.7912,17.0321,.2312;13.5889,17.7424,-.1835;13.5456,19.1803,.0372;14.7578,19.8776,.0349;17.2245,17.0433,.4361;15.9981,17.7479,.3296;16.0063,19.1627,.1327;17.219,19.8408,.0825;19.6875,17.0496,.3382;18.4541,17.7565,.4264;18.4483,19.1682,.2986;19.6754,19.889,.239;-.1288,16.5257,-1.4817;6.681,17.3078,-1.3068;13.0516,17.3465,-1.4862;1.3914,14.1255,-1.5774;10.4181,15.0951,-1.3972;16.589,13.2327,-1.3072;1.157,9.7749,-1.3556;6.9016,8.8851,-1.5746;13.5145,9.8957,-1.4743;4.1122,8.7469,-1.5453;10.4338,8.72,-1.4837;17.8864,6.7646,-1.2975;-1.7668,2.6178,-1.5617;5.4987,2.6361,-1.5151;13.9488,2.6363,-1.3444;1.2919,1.4833,-1.4267;8.7721,1.5217,-1.4032;16.5905,.2537,-1.5965;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5998462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4387541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0392501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6356350</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5844374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0034633</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5970330</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5378815</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0216540</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5952113</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5788272</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0252417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5942315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5891536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295156</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5940594</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5909615</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306098</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5940141</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5917787</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306394</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5940341</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5924214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306703</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5940685</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5932270</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306720</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.593538</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.485257630791e-2 -4.687459998298e-3 1.404242343187e-2 8.495976679171e-4 3.948577261849e-2 -2.794679089671e-2 -4.080661948102e-2 2.386770661310e-2 -1.450794706533e-4 -2.631494743681e-2 -6.132838432286e-2 -1.580047198906e-2 -2.092078363474e-2 -9.720436913020e-3 3.300920317446e-3 1.468145635003e-2 7.567703295477e-3 1.185190916600e-2 1.981924946702e-2 -9.372293635976e-5 -3.069572578918e-2 -2.698032927575e-3 -1.972059490056e-2 -2.911644458240e-2 1.580949335316e-2 3.825097716771e-2 2.567502074430e-2 2.966202074723e-3 -2.110073252303e-2 -4.031430713968e-3 -2.580009232335e-2 -4.211464481773e-3 -5.288030783247e-3 4.733145904870e-2 6.546244199670e-3 -3.692758878290e-2 -2.249227015045e-2 1.136320909272e-2 9.151975611037e-3 -2.247901871573e-2 7.499681059583e-3 4.077354101254e-3 1.778351586331e-2 -3.381569376500e-2 -1.277778076624e-3 1.368643341169e-2 -1.523857109326e-2 3.566710063296e-2 -3.714777171276e-2 -2.680180141982e-2 
-2.095856230872e-3 3.813572527161e-2 -3.413653917934e-3 -1.229904345047e-2 6.982377813548e-3 1.925096911173e-2 -1.071249822291e-2 -5.312811375722e-2 1.457618276804e-2 4.871109152187e-3 1.245420511987e-2 9.175926953751e-4 3.052737386071e-2 -1.127380970215e-2 -7.978454717106e-3 -8.586362866686e-4 4.561390096104e-2 2.146691670732e-2 -1.035731627158e-3 -5.133610406750e-2 -1.041819747848e-2 -1.256484140185e-2 2.358736183168e-2 1.176875358996e-2 1.505963431056e-2 -2.052318094505e-2 -2.146101597604e-2 -1.192834353827e-2 2.634332748860e-2 3.217560556576e-2 -1.400804874374e-2 9.683534479448e-3 -3.173083868569e-2 -1.035995204171e-2 1.387136598844e-2 -1.728778919687e-2 4.111914419304e-3 -8.688204087253e-2 -4.745233895046e-2 3.437898961744e-2 -8.168973186818e-3 8.068446513532e-2 -1.247475242706e-2 1.881938387848e-3 -5.433885981741e-2 -6.268695409592e-3 -2.228619847346e-2 -1.558399927913e-2 -1.266576966792e-2 1.880224241164e-2 -5.985301738666e-2 -8.924190631589e-3 1.428653958563e-2 8.806102157330e-2 9.599247386905e-3 
1.374042222163e-2 -3.460351177396e-2 8.713799017366e-3 7.444754026189e-3 1.113454355750e-2 3.544974626711e-3 -2.315542646659e-2 1.373404238864e-2 -1.603521461239e-3 -1.828385932625e-2 -2.941693506571e-2 6.784702711952e-5 4.991793361039e-3 3.393025289811e-2 1.160952619974e-2 2.219930837534e-2 1.421251415290e-2 9.633310281848e-3 3.020517733669e-2 -3.632612026652e-2 -1.063051960016e-2 2.995076740598e-2 -1.252792276028e-2 -2.461231037187e-2 2.469143324529e-2 5.332756518386e-2 1.521848081187e-2 -1.594891115321e-2 -1.243888390616e-3 -3.578511709444e-2 -1.953659238952e-2 9.989761799275e-3 2.047315240208e-2 -1.901054339187e-2 1.217504929508e-2 4.183788262288e-3 -8.866015946071e-3 2.369419705081e-3 2.248218463914e-2 2.852170047749e-3 5.994786850790e-3 3.693031458687e-3 1.651843089856e-2 1.699180838252e-2 -2.450094050328e-2 -4.995172410910e-3 -1.143130332986e-3 -4.229089076561e-3 3.460170694312e-3 -3.986371682497e-2 1.315385682847e-2 -4.202762888231e-2 1.523871924395e-2 -1.454153783782e-2 -2.460928808266e-4 
1.455283166526e-2 1.013320280140e-2 -4.318159414353e-3 2.419707206891e-2 1.203694896994e-2 4.955840641221e-3 -3.265669887829e-2 -3.845036344543e-3 2.486808084769e-2 3.227765951477e-2 -1.721643936642e-2 -2.344968663141e-2 1.166127450748e-3 -1.873863112515e-2 2.777900778563e-2 1.549636593631e-2 -1.814592693342e-2 -8.080367605536e-3 -1.782262793380e-2 9.761710205289e-3 9.918300799801e-3 4.290079441839e-3 -3.819528877268e-2 1.358442858512e-3 -2.615572537153e-2 -3.132240865766e-2 2.662638216409e-2 1.864446714350e-2 -1.965691389062e-2 -3.677579160620e-2 -2.826169634357e-2 3.739797548198e-2 -1.716510502734e-2 1.564565274210e-2 3.020588112840e-2 -4.166980838727e-2 -2.467610637032e-2 -1.521373751210e-2 -1.475426808543e-3 1.344898102634e-2 1.927099746053e-2 3.967477085468e-2 -1.350086203193e-2 -1.154895189614e-2 -2.707768892809e-2 1.075945257763e-2 9.781380811747e-3 6.190308885803e-2 1.540566197009e-2 -8.070568980809e-3 -3.714617856664e-2 9.206318601601e-3 -1.188278039062e-2 2.970822445164e-2 1.960486358208e-2 
4.682848239699e-3 -6.667110579241e-3 -5.710169759343e-3 -6.089835060463e-3 -4.666239645877e-2 1.636625826784e-2 -5.950822687132e-3 2.928345963359e-2 -2.894622140789e-3 -4.988979434909e-3 2.055462485833e-2 1.755105121154e-2 1.314862103172e-3 -5.500606358614e-3 -7.726980219353e-2 3.537044480936e-2 -5.962504706179e-3 -1.702405365523e-2 4.457258243026e-3 -2.581452419950e-2 3.870644414427e-2 2.313913204965e-3 1.703958784246e-2 2.340220058727e-2 3.028455666570e-3 9.640978624587e-3 -5.681438565406e-2 7.051276084350e-3 -8.306196784044e-3 2.432321406209e-2 -8.442887977715e-3 -2.486814714765e-2 -3.529360141474e-2 -1.355387556185e-2 1.877755532497e-2 3.376190747042e-2 -2.051959582095e-2 -5.397808794499e-3 3.303298266597e-3 4.777128858639e-3 -1.194153354942e-2 3.588605300215e-3 -1.668144768535e-2 4.036591310279e-2 -1.354977924669e-2 -2.844148086594e-3 -1.834434226731e-2 1.591911900904e-2 -2.987864615199e-2 -1.586615500169e-2 5.327188680399e-3 1.169537084397e-2 4.129824937091e-2 2.102165339111e-2 1.831847205584e-2 
-3.831148416197e-2 3.235207793084e-2 -2.232274766764e-2 -7.713344263839e-3 2.838262242778e-2 -8.076442647413e-3 -6.118004005447e-3 9.454798996247e-3 -1.311017024242e-3 -1.507353715989e-3 6.002631586117e-3 3.278496362830e-2 5.915607046944e-2 -2.401283228849e-2 -2.423520339886e-2 6.879361581459e-3 2.527130936090e-2 -1.188502340007e-4 3.650418308121e-2 3.416250768001e-3 5.662079145735e-2 -8.423381335451e-3 2.058124144201e-2 1.563210176651e-2 1.629989267146e-2 2.981219824131e-2 -1.697058609042e-2 -2.668536002608e-2 2.222977885432e-2 -1.846366367890e-2 -2.574654720148e-2 -2.164887946082e-2 1.345766302093e-2 1.315153467997e-2 -3.809928790833e-2 1.574608979458e-2 3.599957381178e-2 1.048562211810e-2 8.390402532669e-3 6.439991634571e-3 -2.136311613915e-3 1.459784015772e-2 1.468292532978e-2 -2.224021506577e-2 -1.113930995494e-3 -3.788090785528e-3 3.059101724684e-2 5.290660066331e-4 -3.452298432587e-2 1.924435887998e-2 4.149119245875e-3 5.470487577988e-2 9.640478814481e-3 -4.196965502738e-3 -3.694307167911e-2 
1.912646736793e-2 -6.841906617968e-3 6.699249367684e-2 1.042786265428e-2 1.390782527015e-2 -2.107817351066e-2 2.063055778274e-2 2.546850672626e-2 -1.120009599594e-2 -1.228803357955e-2 4.202067499650e-3 -1.303444032109e-2 -5.218713664819e-3 -8.845721124811e-3 1.191728428515e-2 -5.195396007375e-2 8.069554942602e-3 3.058821068036e-2 1.790081396072e-2 7.277313366543e-3 -1.788833772538e-2 8.409653068182e-3 7.554837717209e-3 1.135048642748e-2 -5.608824927564e-2 -1.863504412894e-2 -6.675006576472e-3 5.543026256553e-2 1.111059507413e-2 2.331103690258e-3 -3.324086009916e-2 -4.600915465254e-3 -5.967401474544e-2 -5.135733590513e-3 1.258829668860e-2 7.986341154883e-3 -7.740904770216e-3 -3.156325079703e-2 1.071942532456e-2 -2.867838532916e-2 -3.238831853209e-2 -5.487845133190e-3 -2.456641389826e-3 -4.454977734776e-3 6.928739860125e-2 -5.714458298682e-2 2.076887078955e-2 4.035256542274e-2 1.079134975402e-2 7.949935972905e-3 9.477938819963e-3 -4.375886356994e-3 -4.432513183002e-3 -5.911814779312e-3 9.529072937076e-3 
-1.609411377179e-2 -2.598839433552e-2 1.613294736775e-2 9.114865495699e-3 3.501316584713e-2 -4.879875763734e-2 -3.500188197362e-4 -9.780899421975e-2 5.280729459720e-3 5.094321986026e-3 -1.912561948532e-3 7.924388963784e-3 -3.740812969597e-3 9.671618626940e-3 1.363395237094e-3 1.428457050258e-2 2.156903797148e-2 -1.813760690386e-2 -2.569128263184e-2 -2.492041405722e-2 -1.392853197577e-2 -5.608468402626e-3 2.944486022964e-2 2.881296101043e-2 -1.790528253218e-2 -1.808607718660e-2 -1.161684228370e-2 1.414337088941e-2 -3.469475908439e-2 2.779151618247e-2 -1.020061803401e-2 -1.357895915171e-2 1.820905829425e-2 4.353161656176e-3 2.535766378482e-2 -2.685999550831e-2 6.045158642732e-3 -1.957121930081e-2 -4.038707791161e-2 -1.730532263687e-3 -1.983881330150e-2 4.462935060763e-3 3.454132640389e-2 7.189490678489e-3 2.289159987430e-3 1.414423867689e-2 -1.803685001507e-2 4.036486208797e-2 2.390422629657e-2 5.943605458475e-2 -1.204177129692e-2 1.538690910214e-2 -6.228586378388e-2 3.516321810617e-3 -1.242144127062e-3 
4.359638584548e-2 4.740393253262e-2 1.517577170738e-2 -5.155322379315e-2 -3.232808006750e-2 9.683906418076e-3 1.409191167743e-2 1.185617194152e-2 1.962252793477e-2 -4.995095379189e-3 1.989521686045e-2 -9.700620685789e-3 3.823298298133e-2 4.273550905844e-2 9.996443523442e-3 1.786288695862e-2 -6.277798596161e-2 -6.345754706912e-3 1.452311324336e-2 2.988134856329e-2 -1.384730464461e-2 2.771214100504e-3 9.928787107122e-3 2.446377682533e-3 6.507940205271e-3 3.178773602646e-2 -7.237142030187e-3 -6.578619203101e-3 -6.673168351512e-3 4.681065072966e-3 1.766744272677e-2 -1.014898213481e-2 -1.585099003678e-2 1.320193635467e-2 1.046150584244e-2 5.962708713482e-3 2.729218268058e-3 3.364975860178e-2 -8.727284759292e-3 3.398129519592e-2 -1.118076247633e-2 1.372947210524e-2 -6.448920766120e-2 -3.830948512164e-2 1.528714304474e-2 -7.699607416620e-3 1.983279617314e-2 2.852015783569e-2 -1.530783048851e-2 -3.699768628890e-2 -2.209164153657e-2 1.795225705197e-2 5.062798315755e-2 -8.041334449345e-3 1.754943162467e-2 
1.865865492519e-2 1.218911447450e-2 1.431935184259e-2 -1.033790201429e-2 2.965254171852e-2 1.186403248453e-2 -4.409228617380e-2 3.465671348849e-2 2.963121282860e-2 3.270970083536e-2 2.111357111833e-2 -1.059722144287e-2 -2.963676541466e-3 2.267720883442e-2 -1.687152086537e-2 -1.280549477380e-2 -1.492953060663e-2 -1.983672236048e-2 -2.308936046115e-2 5.513731234093e-4 4.496382679310e-3 1.506111217593e-2 -7.036110213498e-3 -1.671367599104e-2 -3.283463984149e-2 1.993345354203e-2 3.178273133434e-2 -4.127406816004e-3 -4.511942737083e-3 2.548385024117e-2 4.009339325425e-4 -1.954771437570e-2 3.579945108440e-3 3.171317542751e-2 -2.756993963009e-2 -4.866793889537e-2 -1.110821183144e-2 7.753877946892e-3 -7.786658054207e-2 -1.934796426170e-2 5.018297585010e-3 2.240134425953e-2 5.398382392070e-2 -1.659679387759e-2 -2.959941242088e-2 -3.299507984024e-2 -1.786153979542e-2 1.023005739881e-2 1.234439706532e-2 -2.075581653357e-2 3.185469043283e-2 8.260618680923e-3 3.075459271517e-2 -3.055034612601e-2 -3.020079804348e-2 
-3.962527142059e-2 -7.093706091961e-3 -1.172694490775e-2 -3.504927952397e-2 -7.361947195591e-3 3.194666971168e-2 2.332374985934e-3 1.357128465584e-2 2.159639542598e-2 3.242516474428e-2 2.472427140961e-2 -1.084010708420e-2 -1.570122480273e-5 -1.136704018874e-2 -1.521279771061e-2 -1.610386700770e-2 -1.465899886750e-2 -3.044434365839e-2 -6.424052955001e-3 3.212000663268e-2 -5.666132573302e-3 -2.350561342415e-2 -9.260142546805e-3 3.032233783382e-3 -8.097524337711e-3 -5.189235340714e-3 -1.051376040624e-2 2.140895233452e-2 -8.836169168413e-3 1.230963813006e-2 8.576195075944e-3 -8.669970050372e-4 -9.058466638725e-3 7.130265933160e-3 3.658385798764e-2 -4.220011687489e-3 2.527074443937e-2 8.530633660209e-3 -5.151825588506e-3 9.412268431450e-3 1.060093957531e-3 1.420830264480e-3 -6.115883722863e-3 -1.954808471482e-2 -2.279861092603e-3 3.563416121306e-2 4.007522679665e-3 1.943915729581e-3 -4.709677633661e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.888295375350e-2 5.519361936745e-2 3.016507033372e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.780899421975e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.443362590283e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">9.780899421975e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016714569632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947140165152e-1 5.090214849223e-1 4.628309590970e-1 7.535297628870e-1 4.550130268667e-1 5.029802053332e-1 1.859403131856e-1 4.887698423296e-1 4.908417299667e-2 3.229905142301e-2 5.805742713661e-3 3.099355493312e-2 4.573243642871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021869696953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013144283018e-1 5.044527534322e-1 4.683182392377e-1 7.623310358957e-1 4.571850876246e-1 4.734526196508e-1 1.834021533514e-1 5.089291964990e-1 4.626348420789e-2 2.659114958128e-2 5.575585765278e-3 3.518344235957e-2 4.887052104605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987953465471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899607918250e-1 5.858643846788e-1 3.927008660110e-1 5.779139792321e-1 4.019667940670e-1 5.363938647467e-1 3.055325724074e-1 5.091479050952e-1 4.934098040882e-2 6.431529477544e-2 6.270177142540e-2 5.637401095841e-2 5.574024983965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034121084337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149395678440e-1 4.991531594543e-1 4.682028474518e-1 7.547045508780e-1 4.928986038603e-1 4.958345648271e-1 1.935223023539e-1 4.554509346631e-1 4.815983819652e-2 2.888830307229e-2 1.208594748969e-2 2.552971551225e-2 4.475074873347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013255259127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950709371175e-1 5.091991779264e-1 4.524285734359e-1 7.589186156160e-1 4.591991869472e-1 5.047271483506e-1 1.861804789157e-1 4.868809305849e-1 4.771812806914e-2 3.117343518970e-2 5.988071856816e-3 2.919064090998e-2 4.657993420718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996144570437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986170602078e-1 5.820581118017e-1 3.978467137850e-1 5.950101761826e-1 3.966043493809e-1 4.917364723664e-1 2.926870173529e-1 5.559955859252e-1 5.699187909581e-2 5.736930629966e-2 5.923409151294e-2 6.217517692019e-2 4.981862960554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981960869808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973609674198e-1 5.845361839480e-1 3.988030874965e-1 5.804132189991e-1 3.876176286288e-1 5.013820752144e-1 2.865723436130e-1 5.639484562062e-1 5.281138467055e-2 4.900492211066e-2 6.545641925384e-2 6.422363379013e-2 4.983054845704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018253824763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899224958069e-1 5.108719830789e-1 4.584358981957e-1 7.616648342799e-1 4.618310185987e-1 4.964664332116e-1 1.901536228725e-1 4.849440991713e-1 4.773222728702e-2 3.185660004838e-2 6.904354863198e-3 3.053020316322e-2 4.694005418531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989029603900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795388506536e-1 5.180323827018e-1 4.552769721417e-1 7.507340479474e-1 4.335636212678e-1 4.977218678885e-1 1.810531735387e-1 5.105519784442e-1 4.720073345500e-2 3.092657543127e-2 3.736473710109e-3 3.403780255685e-2 4.665512416264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998315480062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755977389106e-1 5.206007038583e-1 4.428606518713e-1 7.518861324162e-1 4.522418781421e-1 5.044337009813e-1 1.802016425102e-1 5.025407277461e-1 4.667666664963e-2 3.513440988058e-2 3.341910333967e-3 3.424878008504e-2 4.855053667710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008324648450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942008050283e-1 5.104605466032e-1 4.289179361047e-1 7.444650255004e-1 4.728683157120e-1 5.162313312358e-1 1.907705300553e-1 4.844416327764e-1 4.641205010841e-2 3.488569599276e-2 7.028424826105e-3 2.850754030645e-2 4.913481420042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972950065000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922174871195e-1 5.848217873692e-1 4.044375952583e-1 5.653524095215e-1 3.868977719186e-1 5.417434905025e-1 2.983144481842e-1 5.218276622401e-1 4.900632097207e-2 5.735780552365e-2 6.941383413182e-2 5.120456878464e-2 5.035488347405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019664310595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977188787368e-1 5.064286840561e-1 4.619645572155e-1 7.689077559813e-1 4.521196426756e-1 4.992195866928e-1 1.795007897453e-1 4.919744495476e-1 4.836772850559e-2 3.196256924923e-2 4.178053626554e-3 3.046775847473e-2 4.685385608731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019226810056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005472250374e-1 5.052776504299e-1 4.669845673591e-1 7.590187298829e-1 4.613160445161e-1 4.737139311136e-1 1.836387719899e-1 5.070177202478e-1 4.519081158195e-2 2.711302634876e-2 5.190921100432e-3 3.554274504468e-2 4.867466540373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996350121863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918643795488e-1 5.829843988147e-1 3.950615438026e-1 5.978486828460e-1 4.062862381421e-1 5.327385343597e-1 3.020791423685e-1 4.987036303654e-1 5.106471279626e-2 6.268753152919e-2 5.776936929449e-2 5.961036331023e-2 5.765159468486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033263794006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154242835985e-1 4.985061934391e-1 4.664106087444e-1 7.575392950441e-1 4.768158789166e-1 4.968863865950e-1 1.951389527110e-1 4.661710373517e-1 4.798203670790e-2 2.978515572908e-2 1.063224891412e-2 2.581645081514e-2 4.615526543958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012651767671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954695073760e-1 5.098394533187e-1 4.538690271996e-1 7.554416689121e-1 4.671596656161e-1 5.053536126335e-1 1.841119909721e-1 4.803285471785e-1 4.730480089965e-2 3.297146687157e-2 5.749796358247e-3 2.843359969062e-2 4.661863064420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991997554238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959391606670e-1 5.835659475236e-1 3.880793570697e-1 6.011507659704e-1 3.962917355907e-1 4.979771885457e-1 2.911343425461e-1 5.533037205301e-1 5.834584209751e-2 5.895634777327e-2 5.635549312119e-2 6.059288949046e-2 5.030476331266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978149387665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958235394339e-1 5.845151527937e-1 4.095825278381e-1 5.635435963160e-1 3.934278057178e-1 4.979275032147e-1 2.967354347118e-1 5.570494099076e-1 5.106037941340e-2 4.660390976547e-2 6.912130294506e-2 6.438298274216e-2 4.837584286564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013074163341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914297984793e-1 5.105771498347e-1 4.625785809244e-1 7.469463125326e-1 4.674280980838e-1 4.964617071147e-1 1.983752968148e-1 4.777077055594e-1 4.757962310688e-2 3.060409312668e-2 8.515203688508e-3 2.914640767646e-2 4.572418639878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997802027845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791011265987e-1 5.182816111248e-1 4.477731753610e-1 7.604209714759e-1 4.438961724431e-1 5.062946775775e-1 1.743694586049e-1 5.035441917779e-1 4.800850173699e-2 3.236757137288e-2 2.016559594184e-3 3.482116008063e-2 4.690685009636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000182858947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825903677714e-1 5.162781998852e-1 4.455221579477e-1 7.543294071163e-1 4.513071719370e-1 4.987734391999e-1 1.802992226563e-1 5.053792297756e-1 4.557637547761e-2 3.326202771635e-2 3.334804314212e-3 3.481960251042e-2 4.871085263926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994170532489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788203278588e-1 5.192622836773e-1 4.394275506646e-1 7.477055475062e-1 4.482636290345e-1 5.041535920851e-1 1.813759906691e-1 5.078367982575e-1 4.545985138944e-2 3.301158872966e-2 3.214736903169e-3 3.553947309451e-2 5.009916261953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016752696490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948294477723e-1 5.099076192065e-1 4.546456657789e-1 7.554851120041e-1 4.898239578718e-1 5.003580702546e-1 1.878328833301e-1 4.640617932116e-1 4.662702770036e-2 3.182405252928e-2 8.323508498785e-3 2.682090896768e-2 4.621264936417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010470374076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972579703852e-1 5.084213898431e-1 4.512690711595e-1 7.397374420639e-1 4.704586369454e-1 5.020143955933e-1 1.933456607077e-1 4.853841253530e-1 4.676478673476e-2 3.405960381914e-2 7.021716975842e-3 2.757170506222e-2 4.716386943303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024223462251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982794220426e-1 5.056831216064e-1 4.643754788152e-1 7.751522101420e-1 4.545046524832e-1 4.789313024661e-1 1.773560643992e-1 5.077328839473e-1 4.665997883684e-2 2.664939828401e-2 4.668125093052e-3 3.507871480312e-2 4.915210933205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984611603207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922914211204e-1 5.884579708575e-1 3.833298882946e-1 5.631505112343e-1 4.225042954060e-1 5.449012316109e-1 2.985111378733e-1 5.091861496318e-1 4.718432530844e-2 6.426765179853e-2 6.739065512927e-2 5.024332953402e-2 5.319303540761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972936189256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893170929104e-1 5.894747831740e-1 4.014489083563e-1 5.925915121758e-1 3.658704527706e-1 5.418248386211e-1 2.837420859000e-1 5.295978101357e-1 5.235466182747e-2 5.369864426461e-2 5.497223417415e-2 6.557857779967e-2 5.246458714662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982780069972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991104424491e-1 5.803915739727e-1 4.018449253992e-1 5.824555609291e-1 4.013623635075e-1 5.359773473036e-1 2.963127308075e-1 5.076112190968e-1 4.982025005656e-2 5.739230639799e-2 6.538657705378e-2 5.376750332170e-2 5.134726967666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993199998775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937062406367e-1 5.815372906330e-1 3.981796032595e-1 5.902659000465e-1 4.034681412816e-1 5.329839052823e-1 3.013485413278e-1 5.059833882852e-1 5.071958779380e-2 6.449801861017e-2 5.990853745560e-2 5.542164761668e-2 5.517919654632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033588055266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160722171166e-1 4.969502010869e-1 4.640315843093e-1 7.799003538452e-1 4.635294997136e-1 4.768630200070e-1 1.745097686877e-1 5.015821761260e-1 4.707808357307e-2 2.679911189064e-2 6.026156691212e-3 3.192448778240e-2 4.832139443598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000463542947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764896948096e-1 5.175031621965e-1 4.463706950103e-1 7.541687653694e-1 4.465688152801e-1 4.985412397492e-1 1.827588594934e-1 5.089831420091e-1 4.639187655526e-2 3.411380040558e-2 2.492452983410e-3 3.777958471321e-2 4.830145437203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994434704363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791980293272e-1 5.173760548492e-1 4.561452899974e-1 7.480623415136e-1 4.371722617602e-1 4.951338605695e-1 1.844246465320e-1 5.106895605563e-1 4.703291225729e-2 3.236967708167e-2 4.048400697271e-3 3.587238990705e-2 4.690927931482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012500885749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921358933549e-1 5.104507082118e-1 4.396741892451e-1 7.557469110090e-1 4.704815917762e-1 5.169198718917e-1 1.852005144830e-1 4.783012634710e-1 4.968520794023e-2 3.510085960003e-2 5.382696791803e-3 2.759007225791e-2 4.583110571652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009879948631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968452355407e-1 5.082750954759e-1 4.429389114861e-1 7.586302648119e-1 4.625046276640e-1 5.146457773364e-1 1.807194183316e-1 4.827423509088e-1 4.991369508246e-2 3.369141008358e-2 4.819116654519e-3 2.867268716017e-2 4.548135809522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973573771964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900817917124e-1 5.864702015352e-1 4.010275261025e-1 5.776002657598e-1 3.819734719003e-1 5.389612421875e-1 2.951808464333e-1 5.244509130133e-1 5.083584060830e-2 5.688918069011e-2 6.358562283820e-2 5.532677438220e-2 5.119009480061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995730857465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804365413569e-1 5.162060287487e-1 4.598610896192e-1 7.507456124188e-1 4.462721939709e-1 4.946447392091e-1 1.872659416372e-1 4.950411925319e-1 4.822901452084e-2 3.464101883358e-2 4.574707820214e-3 3.249137813362e-2 4.532139866378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997319402938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829451642738e-1 5.152737926163e-1 4.486029650565e-1 7.588956432288e-1 4.542620176480e-1 4.946357049336e-1 1.805110769329e-1 4.992427807960e-1 4.638807027803e-2 3.187992887086e-2 4.256308698610e-3 3.359139924996e-2 4.683455035464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000349676962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796349488663e-1 5.179745405851e-1 4.488879627500e-1 7.597581073320e-1 4.576657503192e-1 4.984518646280e-1 1.762461842680e-1 4.969213756339e-1 4.634399848808e-2 3.423189784843e-2 2.690037900549e-3 3.368176608651e-2 4.786124225575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996201930136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822914219067e-1 5.168961708575e-1 4.547132497055e-1 7.622470253941e-1 4.423715459933e-1 4.974252617014e-1 1.730771633963e-1 5.030423336098e-1 4.765444020978e-2 3.504506287391e-2 1.966899886434e-3 3.286321735884e-2 4.660813724278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000685433594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833311800994e-1 5.146516962014e-1 4.513153965061e-1 7.668603142961e-1 4.475508824683e-1 4.937516465258e-1 1.744972228322e-1 5.039621569172e-1 4.604658198011e-2 3.468256416712e-2 2.848496755332e-3 3.346130835640e-2 4.772598648856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998067128787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868576575295e-1 5.139940221687e-1 4.509529345965e-1 7.657435923270e-1 4.528857835463e-1 5.045990601298e-1 1.673084525639e-1 4.921502162075e-1 4.850580343562e-2 3.536623148809e-2 2.474201736360e-3 3.219711188776e-2 4.503206116994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001062353261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.864633848020e-1 5.137441601894e-1 4.485023851818e-1 7.702692052397e-1 4.547932847555e-1 5.051845524061e-1 1.682219460679e-1 4.907841392697e-1 4.849638743739e-2 3.558274834950e-2 2.002456947970e-3 3.175662286427e-2 4.526107974998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992096086511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804732895615e-1 5.166544532735e-1 4.529841854640e-1 7.477995908806e-1 4.458534879933e-1 5.013374065979e-1 1.876196688901e-1 4.945467432682e-1 4.873830638355e-2 3.532648374722e-2 3.691836333663e-3 3.154331981918e-2 4.552731429840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013668736459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912983461534e-1 5.104217565977e-1 4.805057847047e-1 7.448368344679e-1 4.406328747851e-1 4.642702450483e-1 1.975312716844e-1 5.220634854540e-1 4.557687830868e-2 2.478380367269e-2 7.887701940845e-3 3.567855998726e-2 4.818119365398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999590188882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784076555071e-1 5.179802716289e-1 4.458919770198e-1 7.605660468184e-1 4.465341043054e-1 5.024050347248e-1 1.760680309555e-1 5.054218860040e-1 4.725514492539e-2 3.342061631654e-2 2.274125468463e-3 3.583960776064e-2 4.752568744687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993204813890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809169215587e-1 5.182172316674e-1 4.492118681177e-1 7.455110764130e-1 4.481782387917e-1 4.986904223029e-1 1.838607792673e-1 5.045771989623e-1 4.694471438153e-2 3.271754618031e-2 4.383213485382e-3 3.277723531777e-2 4.721836744434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015457267046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001298924244e-1 5.047674452661e-1 4.936151898115e-1 7.394697791390e-1 4.489199781731e-1 4.526113982259e-1 2.014701047586e-1 5.133417300790e-1 4.507158657574e-2 2.471232471152e-2 9.469284403566e-3 3.470479340742e-2 4.717376007074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995226707602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765339201131e-1 5.188468336289e-1 4.492400585249e-1 7.430220615630e-1 4.421407623036e-1 5.050785610758e-1 1.909665915762e-1 5.023802274791e-1 4.849268072002e-2 3.534047115732e-2 4.540245989123e-3 3.280236920892e-2 4.584192426140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991577943037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757591902783e-1 5.216613657463e-1 4.409393224803e-1 7.495302611006e-1 4.424966491466e-1 5.057443670879e-1 1.782857905695e-1 5.120957428321e-1 4.774354903125e-2 3.273503783938e-2 2.579659684110e-3 3.390053758341e-2 4.810646965743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998341860496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758940861418e-1 5.199325514240e-1 4.505410580241e-1 7.504636505524e-1 4.376823041319e-1 5.005798935811e-1 1.796436282278e-1 5.145320262306e-1 4.718755962321e-2 3.226175009923e-2 2.686524978154e-3 3.886890006800e-2 4.806792741413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025662959909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065924076313e-1 4.999089108764e-1 4.811622110911e-1 7.717241745278e-1 4.534703300012e-1 4.629338701733e-1 1.812462422189e-1 5.066095672266e-1 4.569782277355e-2 2.618687610534e-2 7.345419093827e-3 3.519674551470e-2 4.758838267537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996576515355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796456405575e-1 5.178598174439e-1 4.494218614457e-1 7.576059432298e-1 4.477373566394e-1 4.996133393624e-1 1.794074395495e-1 5.021836816220e-1 4.676122076162e-2 3.392134688132e-2 2.805745188936e-3 3.227769814342e-2 4.733542452931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995492151262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829821472779e-1 5.164099985913e-1 4.477252952627e-1 7.585640108982e-1 4.485343353779e-1 5.023663702014e-1 1.767725756023e-1 4.998485732566e-1 4.767189674788e-2 3.351182787611e-2 3.262571039589e-3 3.134885062966e-2 4.649369850084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003183162613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847978856021e-1 5.147283371113e-1 4.547636830977e-1 7.516972993227e-1 4.469204467858e-1 4.993732750297e-1 1.791526362839e-1 5.034028566182e-1 4.816027449366e-2 3.303820554420e-2 3.730792062190e-3 3.687540245405e-2 4.654206820753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022103396831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039140142623e-1 5.030365375275e-1 4.912309422842e-1 7.527836698953e-1 4.544681656404e-1 4.551084493427e-1 1.928606331183e-1 5.080358535592e-1 4.495072542777e-2 2.446813993962e-2 8.934441490305e-3 3.501888762693e-2 4.729293671603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994963640711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822264581493e-1 5.162649650069e-1 4.522428305071e-1 7.550605915805e-1 4.466646895367e-1 5.010032531220e-1 1.791299568960e-1 4.981113532222e-1 4.814921992068e-2 3.467920599760e-2 3.249564765294e-3 3.208143293342e-2 4.610011907300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995610078859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836498879625e-1 5.165414717629e-1 4.508062240936e-1 7.647512293916e-1 4.536787550496e-1 4.965893315276e-1 1.695820745268e-1 4.987835785173e-1 4.667449920748e-2 3.263363898759e-2 2.150576665716e-3 3.234307809508e-2 4.742573307133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993420881245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802857028215e-1 5.180167093900e-1 4.524151807754e-1 7.525730837793e-1 4.508659082009e-1 4.936318440132e-1 1.811289273885e-1 5.009217871052e-1 4.720199198667e-2 3.203358327037e-2 4.245801427126e-3 3.359966642785e-2 4.650069465911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995648301424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803038883681e-1 5.165314139407e-1 4.671953548602e-1 7.459133154556e-1 4.470579705055e-1 4.852162960247e-1 1.915989247590e-1 4.957462388160e-1 4.766558267158e-2 3.351952483076e-2 6.378878791633e-3 3.331330542383e-2 4.520760697641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012322944349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929066318188e-1 5.097742898373e-1 4.808962481422e-1 7.532735891987e-1 4.516651666352e-1 4.614070086311e-1 1.904362295138e-1 5.114924841947e-1 4.494314880847e-2 2.559896547194e-2 7.913755298540e-3 3.407751201774e-2 4.793791478050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995907287147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811344240120e-1 5.171620994479e-1 4.470705170540e-1 7.519203986927e-1 4.540259385890e-1 5.040709602886e-1 1.801475082220e-1 4.956599675781e-1 4.773206986845e-2 3.444106070014e-2 3.541955889381e-3 3.306368173345e-2 4.593670507173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997448630954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819757768541e-1 5.167025092211e-1 4.475765722100e-1 7.685673967184e-1 4.522415613437e-1 5.027063335939e-1 1.700700689845e-1 4.957458161780e-1 4.833281719992e-2 3.357773530163e-2 2.226341778736e-3 3.155394397042e-2 4.617175759919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001042306997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781249570698e-1 5.184698639532e-1 4.565173786105e-1 7.532628368891e-1 4.491815647381e-1 4.904148222375e-1 1.848719608373e-1 5.031926776617e-1 4.587253775218e-2 3.500645475516e-2 4.387849594182e-3 3.405111187534e-2 4.768829102344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003289174806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834089751097e-1 5.152290088815e-1 4.507338790482e-1 7.568609168715e-1 4.542913065375e-1 4.945059218576e-1 1.791956716084e-1 5.020190945041e-1 4.629348182069e-2 3.318386711209e-2 3.664138241590e-3 3.628615253403e-2 4.761676067927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994685810157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772942754839e-1 5.189708826955e-1 4.440434582037e-1 7.502791292174e-1 4.399370748626e-1 5.084309028477e-1 1.815063893720e-1 5.067475302775e-1 4.828797713861e-2 3.440340042062e-2 2.928990917092e-3 3.519214605606e-2 4.666365266469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017753075868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967499811605e-1 5.077910907869e-1 4.387781152821e-1 7.606227227802e-1 4.720698500728e-1 5.134657791865e-1 1.855503498331e-1 4.802649166452e-1 4.830727135161e-2 3.435677732935e-2 5.429728194308e-3 2.709659509832e-2 4.726989814681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985169219931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881119494020e-1 5.875996689190e-1 3.863034845052e-1 5.860559461885e-1 3.900492162656e-1 5.493532006874e-1 2.948283145843e-1 5.193558301974e-1 5.186505977815e-2 6.015749422462e-2 6.031962305288e-2 5.707792338032e-2 5.409150874512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018106683752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938704679689e-1 5.089181676122e-1 4.847684896550e-1 7.462347126451e-1 4.488186552098e-1 4.618014867586e-1 1.969242994529e-1 5.123287371457e-1 4.528471036280e-2 2.462681918735e-2 8.319374484307e-3 3.851468657236e-2 4.769607669696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013405297833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894782585283e-1 5.136831204450e-1 4.705011434587e-1 7.649736767893e-1 4.342750696482e-1 4.758305051609e-1 1.725646725132e-1 5.265125537125e-1 4.693974264895e-2 2.601714570707e-2 4.127579415833e-3 3.890759223520e-2 4.959423756940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977815269204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928808134146e-1 5.870087372857e-1 3.800646665426e-1 5.775385074780e-1 3.956418819514e-1 5.507399058841e-1 2.928279255710e-1 5.211552065058e-1 5.020564547051e-2 6.063269249964e-2 6.473776711200e-2 5.149279167283e-2 5.288872781559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015940162023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955533853496e-1 5.076036704021e-1 4.443795383060e-1 7.563301781881e-1 4.786228159980e-1 5.077845900991e-1 1.910886063960e-1 4.739992366393e-1 4.680621183624e-2 3.393372913275e-2 6.935374102717e-3 2.603540267174e-2 4.686742290153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012326737130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923549218862e-1 5.089921388873e-1 4.621253232537e-1 7.602060744454e-1 4.577902078868e-1 4.971162518167e-1 1.873238749573e-1 4.850132246690e-1 4.842655344022e-2 3.101497277266e-2 7.423211209040e-3 2.886834839334e-2 4.567163351271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995078816850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778949651035e-1 5.192169370737e-1 4.406280740045e-1 7.525018670689e-1 4.528941474595e-1 5.035343049991e-1 1.774027043566e-1 5.058965383319e-1 4.601176375203e-2 3.323224562706e-2 2.792789173622e-3 3.405006684979e-2 4.902241304948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995543068895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793249979844e-1 5.177752117569e-1 4.408621090977e-1 7.552057835888e-1 4.577249586178e-1 5.028595886087e-1 1.783267880689e-1 5.000520331197e-1 4.568601517984e-2 3.331622841940e-2 3.612112902956e-3 3.257029394618e-2 4.822694760418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015451931809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997326081581e-1 5.075855027256e-1 4.626678450395e-1 7.525005190139e-1 4.583184678054e-1 5.083149460120e-1 1.832658785632e-1 4.804134092393e-1 4.978146808131e-2 3.511906986727e-2 5.337976508061e-3 2.741191440844e-2 4.500232638728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037686116586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122509490660e-1 5.034497190625e-1 4.750216983293e-1 7.597820408882e-1 4.953559721675e-1 4.926137558029e-1 1.853600339294e-1 4.530613821226e-1 4.849626419317e-2 2.925655084963e-2 1.255320103006e-2 2.463111382239e-2 4.585343532247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974662382755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950119872760e-1 5.880258039687e-1 4.132076295657e-1 5.527574462367e-1 3.958680834598e-1 5.094386251001e-1 2.882872336805e-1 5.559009951319e-1 5.041660845048e-2 4.429611815441e-2 6.998133625558e-2 6.359849699419e-2 4.787201848083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996813462737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968267897850e-1 5.837868271144e-1 3.786532765254e-1 6.039579516818e-1 4.046186374868e-1 5.121414370610e-1 2.890362244784e-1 5.423150418462e-1 6.032496867995e-2 6.494863278991e-2 5.196332543920e-2 5.863578350128e-2 4.960456634790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024024128481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013751390494e-1 5.059184686212e-1 4.612216505303e-1 7.585851252084e-1 4.551130283100e-1 5.059800618851e-1 1.791437099384e-1 4.916365527088e-1 4.967707403122e-2 3.445277715321e-2 3.570397900291e-3 2.998232176564e-2 4.736782137890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990771985929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992214499876e-1 5.807635287150e-1 4.039577550446e-1 5.973249007003e-1 3.784812044956e-1 5.342131993639e-1 2.949809382380e-1 5.225568795642e-1 5.250219834484e-2 5.563980611165e-2 5.718906900139e-2 5.975702248846e-2 5.418403387346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979345060721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890464180488e-1 5.878608081557e-1 3.848339181347e-1 5.532504019497e-1 4.218695855587e-1 5.429994800036e-1 3.060641504886e-1 5.088382569429e-1 4.669818823381e-2 6.415605544800e-2 6.893825922111e-2 5.132864066265e-2 5.346089787241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020212522494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009654049882e-1 5.049799270528e-1 4.654223770210e-1 7.659271678484e-1 4.527617029300e-1 4.772346069211e-1 1.803020135177e-1 5.099761093007e-1 4.618880178111e-2 2.676528601767e-2 5.408846492772e-3 3.530484340886e-2 4.897543521381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994668556947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789479903437e-1 5.173231224575e-1 4.574019736145e-1 7.530272794937e-1 4.425832063058e-1 4.937910305809e-1 1.812047297653e-1 5.056322474982e-1 4.755624008902e-2 3.060721350768e-2 3.757496256404e-3 3.634427730927e-2 4.649174972554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978627347084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878621957334e-1 5.898208001392e-1 3.864909630414e-1 5.591163793389e-1 4.183698166262e-1 5.473577910277e-1 2.940086836277e-1 5.167240171287e-1 4.702101333116e-2 6.094902303306e-2 6.773252895497e-2 4.990380036454e-2 5.327033473688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997900365845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032530951082e-1 5.787666443362e-1 4.007524343715e-1 5.984183663086e-1 3.962564529860e-1 5.322473638775e-1 2.935899172338e-1 5.129902825201e-1 5.172901203973e-2 5.804653822119e-2 5.771635119913e-2 5.904287277356e-2 5.509103486962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018879819026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024586194772e-1 5.034476818910e-1 4.942516373182e-1 7.531131368821e-1 4.505868831295e-1 4.496260293676e-1 1.917048754771e-1 5.132140774197e-1 4.513540592190e-2 2.447456784832e-2 7.874044604601e-3 3.547092628039e-2 4.752193340838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995443470628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.860837582236e-1 5.151128398009e-1 4.528450193922e-1 7.533188828674e-1 4.502329491560e-1 4.935983356901e-1 1.788173460173e-1 5.028619753673e-1 4.670741313700e-2 3.162338525088e-2 3.822770657521e-3 3.349321481547e-2 4.692558025240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974239986190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843958970546e-1 5.922464491507e-1 4.022717831693e-1 5.563739535295e-1 3.949583100913e-1 5.398371792599e-1 2.986944867466e-1 5.269458412453e-1 4.814987484244e-2 5.764040467792e-2 6.809426084652e-2 5.326298111044e-2 5.136856446542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027423809991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029694402605e-1 5.080786886345e-1 4.363434201276e-1 7.682607550950e-1 5.069116146860e-1 5.174853588666e-1 1.758204576569e-1 4.515518240472e-1 4.864824264541e-2 3.173802837770e-2 9.982751669454e-3 2.338417305584e-2 4.624905486897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995131543686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785493055772e-1 5.173766103936e-1 4.553811776371e-1 7.462035692305e-1 4.409595825786e-1 5.059743141193e-1 1.864313858454e-1 4.978303846268e-1 4.978907395309e-2 3.572051819156e-2 3.261472940428e-3 3.239320997507e-2 4.526093861706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990296276724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777778362754e-1 5.189189088096e-1 4.478312552809e-1 7.510307251462e-1 4.440776558119e-1 5.034964059122e-1 1.783009370769e-1 5.052623595139e-1 4.756407695059e-2 3.320796680338e-2 3.184683783788e-3 3.316256694142e-2 4.648089841800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034311023170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188111693927e-1 4.967413603931e-1 4.765575161388e-1 7.443930588381e-1 4.845577340850e-1 4.847208891347e-1 2.049285772568e-1 4.641020529026e-1 4.777181504300e-2 2.583880036817e-2 1.380955026836e-2 2.771283658906e-2 4.436566275946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984395565050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823032098787e-1 5.887887939931e-1 3.912729525998e-1 5.841577775315e-1 3.935209576588e-1 5.364181444817e-1 3.031143314385e-1 5.160405096686e-1 5.064486915828e-2 6.252867485595e-2 5.873092352200e-2 5.954913776486e-2 5.732528249835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022154550087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049561559179e-1 5.032140772833e-1 4.744461169923e-1 7.592443367691e-1 4.584586662503e-1 4.678734188889e-1 1.857585385422e-1 5.059934943553e-1 4.579889341323e-2 2.647585182452e-2 6.147093253816e-3 3.522608845519e-2 4.856181814055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017498032295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984648187673e-1 5.056284917498e-1 4.680909968590e-1 7.529218556690e-1 4.501379521719e-1 4.905980818037e-1 1.950628435636e-1 4.945397728791e-1 4.779265467604e-2 3.028765728217e-2 6.881102795039e-3 3.136806616656e-2 4.572373791148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010821146893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926011069979e-1 5.091091355001e-1 4.606612727384e-1 7.508108962401e-1 4.445216573972e-1 4.940914626767e-1 1.974986232431e-1 4.978745921385e-1 4.797884619283e-2 3.035791971216e-2 7.618969660845e-3 3.153493195776e-2 4.616173243734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994980557197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979881567030e-1 5.793878796214e-1 4.021808825770e-1 5.886006940782e-1 4.006788576240e-1 4.714023719760e-1 3.012311735507e-1 5.646994839553e-1 5.411215591348e-2 5.048470787094e-2 6.569222253991e-2 6.641580873066e-2 5.210616205659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996156752520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.079482360827e-1 5.753484091789e-1 4.020761677608e-1 6.000611175987e-1 4.077490674531e-1 4.686326173384e-1 2.958698943714e-1 5.541483941312e-1 5.514361363327e-2 5.241602249626e-2 6.210648714703e-2 6.378531876482e-2 5.087140656370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008643978015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934171315577e-1 5.088331863063e-1 4.594508821933e-1 7.526022282285e-1 4.442423000629e-1 4.955941068712e-1 1.952258279169e-1 4.952423810925e-1 4.846961721338e-2 3.200484196474e-2 6.523200096901e-3 3.123098817563e-2 4.580728633504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014074007457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892850624248e-1 5.128145210199e-1 4.668067466695e-1 7.542861860751e-1 4.437659288136e-1 4.794781809725e-1 1.849493423937e-1 5.204340099138e-1 4.599106422411e-2 2.619462040684e-2 5.402830405539e-3 3.567959564497e-2 4.898591849296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999267447573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771381713342e-1 5.195222832441e-1 4.324826545124e-1 7.574494582568e-1 4.502367031086e-1 5.109241857444e-1 1.790300008051e-1 5.050692386172e-1 4.718658605938e-2 3.422141541937e-2 2.797852641763e-3 3.482848611627e-2 4.838041171321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995247230069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756357366748e-1 5.205489750072e-1 4.462714116520e-1 7.530870539121e-1 4.447477200582e-1 4.999149175067e-1 1.805751327162e-1 5.072730024627e-1 4.669109363425e-2 3.378194354969e-2 3.357887338045e-3 3.487053564322e-2 4.849181991373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016842695275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965708685433e-1 5.073473859014e-1 4.652365063332e-1 7.622037016254e-1 4.459276745946e-1 4.800547274710e-1 1.819468033864e-1 5.159528110562e-1 4.597394079237e-2 2.675477696245e-2 5.063511474059e-3 3.502893318890e-2 4.878105394585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995010239851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767419568275e-1 5.201264686121e-1 4.469960755901e-1 7.530994008142e-1 4.441284777467e-1 5.072520520897e-1 1.775583668879e-1 5.042459514278e-1 4.827899377912e-2 3.407812863211e-2 2.438997489099e-3 3.323564016421e-2 4.682972978998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993671804140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758169861157e-1 5.197583836235e-1 4.469224002774e-1 7.511764324202e-1 4.383919463824e-1 5.031285655072e-1 1.804658275763e-1 5.129672131037e-1 4.752721386389e-2 3.329146489271e-2 2.888746306646e-3 3.382625010658e-2 4.751037396352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997283912948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785902992937e-1 5.174956107418e-1 4.484476514115e-1 7.615279107260e-1 4.429774640257e-1 5.015710056074e-1 1.752990247145e-1 5.068831804234e-1 4.702899932554e-2 3.314376944685e-2 2.287095006970e-3 3.466851959120e-2 4.736338263355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998043440103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810493686309e-1 5.171879635502e-1 4.454866596965e-1 7.621388782135e-1 4.438687201869e-1 5.059666175076e-1 1.711348676740e-1 5.076506669672e-1 4.684204806411e-2 3.270072287453e-2 1.669097180087e-3 3.443361668685e-2 4.791421287059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020491042002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993140451724e-1 5.056342448381e-1 4.672395631513e-1 7.627158107711e-1 4.565119745884e-1 5.012646483657e-1 1.805533974380e-1 4.832767683368e-1 4.973045364436e-2 3.465284430450e-2 5.427718255745e-3 2.862560898791e-2 4.554396414741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993635036873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771543915840e-1 5.183219161066e-1 4.354615090060e-1 7.529411501570e-1 4.541903518058e-1 5.124788024296e-1 1.809744677117e-1 4.974736443039e-1 4.714711562934e-2 3.578384307719e-2 3.064946116864e-3 3.137353342184e-2 4.726936552288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017242717805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005353816911e-1 5.051577204737e-1 4.544067036921e-1 7.494160388231e-1 4.822873143642e-1 5.064742414004e-1 1.918755612410e-1 4.660879649682e-1 4.748539282906e-2 3.300314357918e-2 7.387260805471e-3 2.743001626810e-2 4.569597766897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996973317642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020882549760e-1 5.792918770495e-1 3.912202749594e-1 6.103372376502e-1 3.952822424502e-1 5.073867186642e-1 2.910847504331e-1 5.389900026065e-1 6.050111122693e-2 6.467722845769e-2 5.223706548792e-2 5.376331370812e-2 5.011323997219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015592656126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943850529065e-1 5.104019267643e-1 4.652550737193e-1 7.490751715432e-1 4.666501633472e-1 4.993653723369e-1 1.886507066316e-1 4.798257221053e-1 4.792167939604e-2 3.367325587831e-2 7.086147883291e-3 2.700301150475e-2 4.629937210948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983880711984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932078064781e-1 5.849014828789e-1 4.113852112273e-1 5.711224084649e-1 3.962313286964e-1 5.040884798754e-1 2.937387697795e-1 5.492292897219e-1 5.361760675458e-2 5.166649614490e-2 6.487471003833e-2 6.311931846248e-2 4.669780346163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996351119162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053832082019e-1 5.777898857591e-1 4.088755744363e-1 5.952228198804e-1 3.974118349926e-1 5.048405924977e-1 2.913417483916e-1 5.369989117186e-1 5.681505981998e-2 5.875895593223e-2 5.855453019392e-2 5.636569613541e-2 4.799230120203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017471629322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011955062619e-1 5.039927902360e-1 4.609675459595e-1 7.488266651773e-1 4.864467842664e-1 4.994632669874e-1 1.947671487178e-1 4.615387426807e-1 4.701244677565e-2 3.208892746346e-2 8.618804241084e-3 2.738699216543e-2 4.516600838944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994348934796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834863509909e-1 5.163631040982e-1 4.514421653525e-1 7.581713441297e-1 4.452403674173e-1 4.998045413164e-1 1.739286712964e-1 5.053900346169e-1 4.709701014574e-2 3.134094247041e-2 2.734925217032e-3 3.223740611437e-2 4.711207162994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993109598386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791239534362e-1 5.179371014341e-1 4.380287686275e-1 7.517296134364e-1 4.508986432747e-1 5.068381304485e-1 1.815737486637e-1 5.033148035434e-1 4.604225075527e-2 3.297379084655e-2 3.297512941211e-3 3.277217274513e-2 4.857910823315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994615131153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814772389534e-1 5.177188795253e-1 4.418420249757e-1 7.521320987645e-1 4.547268271595e-1 5.035492374867e-1 1.781731156689e-1 5.012701342026e-1 4.572715052848e-2 3.329452187726e-2 3.430822735327e-3 3.259399250574e-2 4.867908676938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994595393457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793360830054e-1 5.179978028476e-1 4.493375905924e-1 7.552575776258e-1 4.430829668869e-1 5.061375067227e-1 1.768849494797e-1 5.021902303455e-1 4.813159373585e-2 3.370540400137e-2 2.700156948536e-3 3.326019989627e-2 4.657333136917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994551306542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841121780119e-1 5.158538819929e-1 4.506129238042e-1 7.620095613899e-1 4.473599233928e-1 4.966889720615e-1 1.716616584413e-1 5.051670670487e-1 4.650728266847e-2 3.214227709292e-2 2.278333765390e-3 3.249317609555e-2 4.766407077697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995502520748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818676356426e-1 5.169451053694e-1 4.460394381773e-1 7.612956928682e-1 4.493943065026e-1 5.056538405178e-1 1.716650168315e-1 5.018700099406e-1 4.746085907677e-2 3.233494027298e-2 1.758736932620e-3 3.207725108541e-2 4.713968752976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994912768316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803759664022e-1 5.169643769548e-1 4.486059956708e-1 7.572002455630e-1 4.470749725373e-1 5.027907905777e-1 1.773601829887e-1 5.012311841850e-1 4.769554428316e-2 3.285162248586e-2 2.522851840441e-3 3.363565166520e-2 4.660338316184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018833682557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993844978649e-1 5.069667961799e-1 4.782948471731e-1 7.565882533982e-1 4.510208000953e-1 4.672455216945e-1 1.843266288483e-1 5.130475433369e-1 4.543117856596e-2 2.531431074074e-2 5.745893236053e-3 3.653298323082e-2 4.893442819222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996976860493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791708055335e-1 5.181558676212e-1 4.445610548326e-1 7.558811657720e-1 4.484478061181e-1 5.059823299149e-1 1.780381262835e-1 5.022721973378e-1 4.809754589697e-2 3.353449749483e-2 2.692704230180e-3 3.357698628006e-2 4.656577317752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995264303620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817998382504e-1 5.167250654067e-1 4.495514322125e-1 7.580269377601e-1 4.438037021201e-1 5.023871575231e-1 1.759117681885e-1 5.032273567940e-1 4.798752287918e-2 3.364669703184e-2 2.586125127956e-3 3.303675869245e-2 4.657394163317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019591956787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000726879694e-1 5.064203352933e-1 4.534010391153e-1 7.579580766275e-1 4.833305135458e-1 4.994819246636e-1 1.849738851876e-1 4.727112315554e-1 4.705680103632e-2 3.337565903576e-2 6.244720276794e-3 2.774122799875e-2 4.682385448164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994237143104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986182389502e-1 5.830510298590e-1 3.917188067682e-1 5.880714914887e-1 4.105989330310e-1 5.365542295291e-1 2.922838657703e-1 5.099549251254e-1 4.917750977515e-2 6.305974908635e-2 5.975396852197e-2 5.612989658336e-2 5.526449861533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996972126420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754437307620e-1 5.198432887439e-1 4.493713453955e-1 7.572866008741e-1 4.440322895952e-1 4.987477402961e-1 1.804418504889e-1 5.054756798891e-1 4.752709513945e-2 3.396861392781e-2 2.436824147840e-3 3.520077237022e-2 4.719629478945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007954925905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886158119607e-1 5.139846669049e-1 4.721763802423e-1 7.534459909713e-1 4.410895168433e-1 4.694759545757e-1 1.843084775738e-1 5.230353153834e-1 4.579898202996e-2 2.530947732580e-2 6.008450033345e-3 3.557921791430e-2 4.912668414595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973859825995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938298662732e-1 5.873418965006e-1 3.982929608782e-1 5.778211720964e-1 3.849961157529e-1 5.444121769608e-1 2.833742297705e-1 5.261052754130e-1 5.042248738581e-2 5.589235517124e-2 6.257324528605e-2 5.757597173540e-2 5.122207277109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036218976051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.176316614614e-1 4.965108213391e-1 4.743096084289e-1 7.685978925251e-1 4.720904163250e-1 4.695664073888e-1 1.833328805824e-1 4.942639413126e-1 4.610242199058e-2 2.677799175424e-2 9.409315340827e-3 2.931967066195e-2 4.830594693974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021663516407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950724598449e-1 5.093044823281e-1 4.497802529020e-1 7.697279805933e-1 4.715164222376e-1 4.982170126934e-1 1.751926576934e-1 4.874262624899e-1 4.711914867989e-2 3.627517483469e-2 5.173464575703e-3 2.892108057448e-2 4.793711695945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006392859855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823648053675e-1 5.142970022910e-1 4.440451284902e-1 7.740684475319e-1 4.537453325822e-1 4.998412087948e-1 1.724462859568e-1 4.996043514660e-1 4.664331483370e-2 3.430686485347e-2 1.637054926708e-3 3.565393218921e-2 4.773913057188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000119137961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801337867553e-1 5.162983410564e-1 4.485590994528e-1 7.528016592200e-1 4.555565492699e-1 4.973972878450e-1 1.834696668058e-1 4.981439674650e-1 4.659398987017e-2 3.505785190374e-2 3.304267525827e-3 3.546689920203e-2 4.733577158892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992506406288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783642418929e-1 5.194072658854e-1 4.465880792173e-1 7.513624563300e-1 4.432018809369e-1 5.080356421732e-1 1.790510038053e-1 5.007199191845e-1 4.918605525419e-2 3.375686380957e-2 2.505135695267e-3 3.416803116808e-2 4.615983093532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984593943630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895194587798e-1 5.864397521955e-1 3.840603319280e-1 5.943833138331e-1 3.901754417634e-1 5.475697556094e-1 2.882767991546e-1 5.216758801567e-1 5.074560890219e-2 6.153806024904e-2 5.800945236823e-2 5.688199089431e-2 5.531809779569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981805237130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963378112419e-1 5.850724123615e-1 3.939967315653e-1 5.777837786200e-1 3.954531345131e-1 5.437870648965e-1 2.897477547707e-1 5.196183922456e-1 5.007014039385e-2 5.858597666421e-2 6.507586460722e-2 5.491675221950e-2 5.135942303098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014380843464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937103965859e-1 5.106076708008e-1 4.754362477811e-1 7.610345405112e-1 4.471114108069e-1 4.662523740353e-1 1.818941701017e-1 5.175448263801e-1 4.597911217447e-2 2.507996464808e-2 5.743516910931e-3 3.525751988322e-2 4.872909284417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996363236336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802267430743e-1 5.173055698618e-1 4.483567017019e-1 7.550698659198e-1 4.484059892965e-1 5.029610632880e-1 1.781807931765e-1 5.021038748546e-1 4.779298081867e-2 3.304105612660e-2 2.596908970209e-3 3.375697245782e-2 4.656471678865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997076185341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789965906818e-1 5.183974399970e-1 4.406151035484e-1 7.562748426184e-1 4.437120684205e-1 5.087734921885e-1 1.767216500727e-1 5.097145829718e-1 4.715615920376e-2 3.299602320299e-2 2.048591804396e-3 3.342406403318e-2 4.824557659746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010813989434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914385564381e-1 5.109762474177e-1 4.418656053432e-1 7.535945123843e-1 4.705262770939e-1 5.121500887132e-1 1.844945547909e-1 4.844234111546e-1 4.788085517797e-2 3.320749466769e-2 5.343742873938e-3 2.800085240029e-2 4.691179097812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995239093993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798816276619e-1 5.178638036855e-1 4.502254461381e-1 7.545011773956e-1 4.409897787656e-1 5.063724033985e-1 1.771651772797e-1 5.039372707041e-1 4.833362861661e-2 3.348794895421e-2 2.813886880558e-3 3.323327837539e-2 4.643366613705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994028239770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833199671921e-1 5.167529241084e-1 4.428562217445e-1 7.501528554714e-1 4.563809366862e-1 5.010568711177e-1 1.802559396917e-1 5.001314787707e-1 4.541822522314e-2 3.280902437535e-2 3.931367026449e-3 3.245896648011e-2 4.850346188204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977215431892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940772036046e-1 5.856986466742e-1 4.325090870128e-1 5.482169729338e-1 3.901242115937e-1 4.944440588125e-1 2.985196805838e-1 5.564869068571e-1 5.014339212857e-2 4.387118896516e-2 7.224352346260e-2 6.439357920278e-2 4.648698006069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017978719983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943820556297e-1 5.107882608034e-1 4.660812636160e-1 7.543844729626e-1 4.686981233132e-1 4.960557316949e-1 1.858807610145e-1 4.802621095577e-1 4.731269817896e-2 3.211319662367e-2 7.375494450992e-3 2.791908094296e-2 4.672547119398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998508229877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774252314106e-1 5.193313955021e-1 4.451999677333e-1 7.595135134111e-1 4.448544086250e-1 5.055740975477e-1 1.750554517461e-1 5.073233307192e-1 4.764221568575e-2 3.443269319977e-2 1.892709488803e-3 3.264654249593e-2 4.761667231199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001902614436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806112599714e-1 5.159114942021e-1 4.506645029846e-1 7.614064139418e-1 4.432068942554e-1 5.024799966952e-1 1.793632847055e-1 5.035700550698e-1 4.785480280778e-2 3.459760240032e-2 2.865174341044e-3 3.306670759024e-2 4.630442547135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995500281799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789352764665e-1 5.175982160019e-1 4.419772783356e-1 7.532496271611e-1 4.530489429679e-1 5.072077354020e-1 1.806610372453e-1 4.972752014323e-1 4.740858482510e-2 3.541754466631e-2 3.318725294031e-3 3.253617694649e-2 4.686593505462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019848640148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968022543745e-1 5.067159804161e-1 4.646682331743e-1 7.697183915746e-1 4.506087135154e-1 5.016224428979e-1 1.782990739096e-1 4.881852104723e-1 4.943746223685e-2 3.329287151980e-2 5.693879493079e-3 2.905728197013e-2 4.574684459318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002121998893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830119274934e-1 5.161191387561e-1 4.524583804219e-1 7.626801922257e-1 4.405269424592e-1 5.066250517586e-1 1.719736440681e-1 5.026755087759e-1 4.944274150680e-2 3.667604083026e-2 1.721872742097e-3 3.272518393390e-2 4.548537392054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997727282367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767604556165e-1 5.190152177427e-1 4.481881119391e-1 7.579933245546e-1 4.481775597583e-1 5.000198168967e-1 1.760830847563e-1 5.063014182082e-1 4.675898901434e-2 3.527102509483e-2 2.504257906948e-3 3.288171216236e-2 4.777230871610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015242918052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917083076459e-1 5.110403985784e-1 4.464447879195e-1 7.568500457268e-1 4.770481434999e-1 5.085132997193e-1 1.832029028510e-1 4.787100253508e-1 4.782631556942e-2 3.383016374126e-2 5.777909527931e-3 2.723045401686e-2 4.706016390448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998795732486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814602513422e-1 5.169567004389e-1 4.444456250229e-1 7.627303029934e-1 4.489781101458e-1 5.026455627064e-1 1.738695056515e-1 5.041224486358e-1 4.665414014629e-2 3.344607505652e-2 1.922183887237e-3 3.343656218056e-2 4.812826427797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997916405488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828504486877e-1 5.156577120598e-1 4.439032254377e-1 7.638729051868e-1 4.513262685858e-1 5.028250349442e-1 1.722358207249e-1 5.028078227682e-1 4.679168998852e-2 3.312227309730e-2 2.087555211545e-3 3.300197077737e-2 4.743367801813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998454388241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806463002482e-1 5.169062248466e-1 4.473619191294e-1 7.558498380106e-1 4.424783119018e-1 5.034749546722e-1 1.793851081118e-1 5.085861314972e-1 4.754137133925e-2 3.184207559440e-2 2.770205778173e-3 3.444731132248e-2 4.716463578876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988385263299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928432282473e-1 5.859241552712e-1 3.977053238693e-1 5.941282223526e-1 3.819706544369e-1 5.401709753577e-1 2.885435906420e-1 5.239743901644e-1 5.141752984646e-2 5.897023493914e-2 5.804694497499e-2 6.050615449984e-2 5.418385869677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974783737801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943401228689e-1 5.864162060198e-1 3.785582586532e-1 5.805623990363e-1 4.013303021429e-1 5.521822590898e-1 2.830724042325e-1 5.218743770421e-1 4.844258025805e-2 6.085211713775e-2 6.372232799937e-2 5.075655297829e-2 5.267383034177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014726208663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922545052499e-1 5.101132137783e-1 4.628909224186e-1 7.681939300541e-1 4.488917274213e-1 4.794292730217e-1 1.758866433512e-1 5.162415965548e-1 4.640891271315e-2 2.644254993845e-2 4.175476419719e-3 3.435074819106e-2 4.944670955067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996252234359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768853485348e-1 5.188195143171e-1 4.523535620221e-1 7.526344820755e-1 4.435425239528e-1 4.981616987052e-1 1.804020565127e-1 5.070474505531e-1 4.734949509468e-2 3.476832995761e-2 2.906927140552e-3 3.449263726607e-2 4.688820822630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022015838226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009572288040e-1 5.055821256429e-1 4.608105551988e-1 7.658169594855e-1 4.572309600412e-1 4.806692317681e-1 1.765506358043e-1 5.108049187730e-1 4.629064884325e-2 2.687905748996e-2 3.843558746721e-3 3.669906658770e-2 4.988089104020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016130135375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965773167941e-1 5.086389718042e-1 4.431078027953e-1 7.668588674787e-1 4.688833565320e-1 5.104233902315e-1 1.751260136590e-1 4.844502734957e-1 4.881033569529e-2 3.344010488214e-2 3.542746604835e-3 2.935559341079e-2 4.691536199156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998290931428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789084357237e-1 5.175831065913e-1 4.496894059045e-1 7.614358285002e-1 4.398365508857e-1 5.054308880740e-1 1.765103782404e-1 5.047513925291e-1 4.856015313445e-2 3.438741269443e-2 2.146371038657e-3 3.289556288406e-2 4.615544522725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997628021003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792245907487e-1 5.177568879672e-1 4.402118510504e-1 7.628535235197e-1 4.480811618498e-1 5.053821372697e-1 1.722622810206e-1 5.079782551596e-1 4.681487192333e-2 3.458629462311e-2 1.702987109678e-3 3.266537075649e-2 4.810780800501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986912125499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873129443047e-1 5.856162502622e-1 4.051599258055e-1 5.926749731312e-1 3.828728007502e-1 5.319163362359e-1 2.972208201369e-1 5.191000681017e-1 5.211235044518e-2 5.918252687948e-2 5.794706912030e-2 6.118418259355e-2 5.461187773261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013633811622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968194391635e-1 5.076107426581e-1 4.505785759484e-1 7.551777900624e-1 4.668059576364e-1 5.031833371371e-1 1.838421061949e-1 4.869900410359e-1 4.748039147689e-2 3.294160807278e-2 5.076345076047e-3 2.961653990438e-2 4.751093725550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992876077911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774403423826e-1 5.194028138216e-1 4.423668034814e-1 7.536672840608e-1 4.449973289303e-1 5.081910877791e-1 1.784641134868e-1 5.051303091275e-1 4.801682351014e-2 3.320112144869e-2 2.654072417410e-3 3.262805644694e-2 4.671592101780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993049525123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770026063741e-1 5.185179599705e-1 4.516578798537e-1 7.535677838014e-1 4.356315563174e-1 5.006137715723e-1 1.804601542955e-1 5.123663951499e-1 4.781145295560e-2 3.226902534436e-2 2.801108463559e-3 3.353994584392e-2 4.680988518090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017081859986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965478317418e-1 5.080680909735e-1 4.467929664304e-1 7.512039231259e-1 4.824887462537e-1 5.067079011844e-1 1.901221581011e-1 4.738562120583e-1 4.707762072508e-2 3.381069501385e-2 7.334243406686e-3 2.626932000672e-2 4.680215096405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977315201512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903911016064e-1 5.863006239240e-1 3.822238735982e-1 5.659080744918e-1 4.137742402954e-1 5.485418886979e-1 2.985060612199e-1 5.124893686064e-1 4.805224942487e-2 6.175343532787e-2 6.785879652566e-2 5.021472083620e-2 5.130076695729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014937275461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931541141146e-1 5.102568572856e-1 4.634234201010e-1 7.616391829055e-1 4.448991389093e-1 4.817028175430e-1 1.782997241225e-1 5.194465884219e-1 4.663023248069e-2 2.627861127921e-2 4.692989986179e-3 3.560865096525e-2 4.890494734648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997675506317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797960729392e-1 5.181741573694e-1 4.434225046805e-1 7.561285588719e-1 4.433537674934e-1 5.067656196100e-1 1.794096925962e-1 5.042779147283e-1 4.817362921371e-2 3.327370471885e-2 2.885691541335e-3 3.496904531851e-2 4.704514723558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994372867428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789564701849e-1 5.184404575601e-1 4.457113309654e-1 7.602504517065e-1 4.478534303507e-1 5.059280855562e-1 1.726010599625e-1 5.033427245096e-1 4.745976765476e-2 3.226016428688e-2 1.909123361494e-3 3.254495682744e-2 4.711484450104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999937858042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818476365953e-1 5.165745165754e-1 4.508782409111e-1 7.574705735465e-1 4.482322915979e-1 4.985084111329e-1 1.793390027576e-1 5.036095727971e-1 4.664599616024e-2 3.243635379401e-2 3.131537377560e-3 3.352900678016e-2 4.773471801655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999108853455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833826576828e-1 5.151932980980e-1 4.551151544887e-1 7.545719778223e-1 4.433519556611e-1 4.942757833061e-1 1.806450567317e-1 5.072465775384e-1 4.716639237565e-2 3.220391289811e-2 3.903447070404e-3 3.503559765077e-2 4.701704213132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017875068377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988035233568e-1 5.061536637463e-1 4.879221450127e-1 7.469574505487e-1 4.496744946510e-1 4.563937372377e-1 1.940517677456e-1 5.166269662722e-1 4.488705313508e-2 2.442990864718e-2 7.946500872378e-3 3.614674033639e-2 4.788111681438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992915782273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804254371915e-1 5.179086928643e-1 4.411989092404e-1 7.499944637828e-1 4.493171900445e-1 5.031287185857e-1 1.796505794894e-1 5.063885655865e-1 4.596485417622e-2 3.264590591551e-2 3.003388851560e-3 3.426805426273e-2 4.902102228206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995455427786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819654977350e-1 5.170214714184e-1 4.496821141107e-1 7.618805107276e-1 4.448977031393e-1 5.023666826792e-1 1.712351161670e-1 5.049458797047e-1 4.760727679564e-2 3.200044556325e-2 2.107093392869e-3 3.283676564018e-2 4.690887071154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998087099897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825805293049e-1 5.156358294198e-1 4.538787099462e-1 7.574737168247e-1 4.495250176553e-1 4.974876918605e-1 1.782990577023e-1 4.998808157261e-1 4.754924647289e-2 3.171071100521e-2 3.508541201438e-3 3.431467038123e-2 4.624256239614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997406641877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829242647593e-1 5.160329981516e-1 4.475428256536e-1 7.579307025077e-1 4.465076029288e-1 5.006812842508e-1 1.773736150964e-1 5.063673099055e-1 4.691334640594e-2 3.123675514684e-2 3.376427086180e-3 3.320155033276e-2 4.731795965166e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997039014007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213363654825e0 4.013888754038e-1 1.174362402484e0 1.139969034002e0 1.873106818890e0 1.415706790133e-1 7.549592372771e-2 -6.985273297363e-2 5.223660190324e-3 1.669338122113e-2 1.254329851538e-2 9.570581112024e-3 3.603437594337e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993396803599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215984983853e0 3.996195294918e-1 1.694087979098e0 1.130107805653e0 1.356196523060e0 -1.442436040747e-2 7.476194835995e-2 8.953904551914e-2 4.047190576408e-3 1.122257855019e-2 1.263973717367e-2 1.473983677463e-2 4.874005895722e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979990110860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194994945674e0 4.118889483921e-1 1.695421149765e0 1.129366841389e0 1.336557045153e0 -1.077069105204e-2 7.652025711672e-2 9.809944273764e-2 3.931117576511e-3 1.141509986420e-2 1.292565072114e-2 1.502838060812e-2 4.611922913920e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991467710415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205351557497e0 4.058784217786e-1 1.163235766896e0 1.142331869600e0 1.871609611572e0 1.455070241923e-1 7.724279369973e-2 -6.763508613135e-2 5.108491030907e-3 1.723559895284e-2 1.240930733869e-2 9.769890804807e-3 3.422463183744e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994773472157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224212262959e0 3.956852242249e-1 1.693785597871e0 1.139108663501e0 1.346149678075e0 -1.432868519390e-2 7.459564147057e-2 8.852028270176e-2 4.002526004017e-3 1.108271685521e-2 1.252705112856e-2 1.468484891163e-2 4.747663648218e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988277310079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207556797548e0 4.042038518506e-1 1.691180346111e0 1.128228281344e0 1.349118941017e0 -1.098992240722e-2 7.639296405655e-2 9.459791204458e-2 4.200252409828e-3 1.124676158725e-2 1.290905195514e-2 1.478335530078e-2 4.848717259908e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996459125644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230138720341e0 3.929891981457e-1 1.172454823478e0 1.142156364697e0 1.867313556369e0 1.385658483854e-1 7.367566755909e-2 -6.761346208568e-2 5.044543061570e-3 1.626343178895e-2 1.262153753108e-2 9.076294984295e-3 3.772601387716e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992306471208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217023911201e0 4.014757713589e-1 1.658979147554e0 1.125397662171e0 1.392113208237e0 -4.733436704217e-3 7.629140629207e-2 7.784787776608e-2 3.751966811502e-3 1.147875591051e-2 1.243956076220e-2 1.544251975045e-2 4.798120096551e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947281901868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.152982898957e0 4.347916035525e-1 1.113816725614e0 1.115119803062e0 1.837437056677e0 1.948411194222e-1 8.873673385493e-2 -4.263203662098e-2 5.434537183240e-3 1.752817099731e-2 1.534008818936e-2 9.595699353414e-3 4.289501624938e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984194556888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203907908083e0 4.080506130394e-1 1.669220337501e0 1.125047343579e0 1.366035979481e0 -4.970919559644e-3 8.000546993772e-2 8.841694768296e-2 3.961268148566e-3 1.147426026572e-2 1.251793745522e-2 1.561360015817e-2 4.913811116604e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982173580331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206714751780e0 4.065829829919e-1 1.677753303868e0 1.118978789527e0 1.372137619907e0 -7.581172188676e-3 7.656714085975e-2 8.378607537881e-2 3.746465270207e-3 1.142593896900e-2 1.247982464666e-2 1.512442568520e-2 4.457433636504e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981627536804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199802149027e0 4.093279769296e-1 1.708564599076e0 1.115789435112e0 1.332491653248e0 -1.276542528228e-2 7.795257854099e-2 1.019922182935e-1 4.119709858067e-3 1.124095776195e-2 1.316631065255e-2 1.506564915510e-2 4.879724431769e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969832243984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186904399479e0 4.176005050819e-1 1.675861612628e0 1.117585933923e0 1.344058746863e0 -3.522547357772e-3 7.971973526229e-2 1.029783838194e-1 4.054998133287e-3 1.159440235291e-2 1.311259868710e-2 1.521456573592e-2 4.668909376699e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967898249359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180163680754e0 4.205993014048e-1 1.679685893040e0 1.112662057310e0 1.340185114801e0 -1.815200184606e-3 8.031384735644e-2 1.071101414095e-1 4.065541668675e-3 1.146857506789e-2 1.361941626786e-2 1.508820846885e-2 4.751671995504e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005589013653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240048278508e0 3.872069122596e-1 1.693616477691e0 1.151010982061e0 1.359507401166e0 -1.848411120853e-2 6.930979514917e-2 7.730928241834e-2 3.914932013917e-3 1.092578198208e-2 1.206691955514e-2 1.434529264943e-2 4.811069407844e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980712002561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203976270919e0 4.068117776698e-1 1.158018511260e0 1.127201569613e0 1.853931305958e0 1.581729998705e-1 7.959611697033e-2 -5.592091227037e-2 5.307788838561e-3 1.676856436629e-2 1.354866046435e-2 9.189878701128e-3 4.109470200886e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985648757710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210429391125e0 4.033851828733e-1 1.171000795394e0 1.130924494432e0 1.855416864555e0 1.524023229387e-1 7.568692949835e-2 -6.174484335917e-2 5.259910479396e-3 1.644579471026e-2 1.324704479750e-2 9.230631302912e-3 3.964238963194e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963200886589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172146903739e0 4.245067997997e-1 1.666017459711e0 1.125616682396e0 1.329214287674e0 3.928362072995e-3 8.144236238054e-2 1.106924414954e-1 4.278445685811e-3 1.164738672103e-2 1.368554146752e-2 1.515122056304e-2 4.872992883627e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.348861484234e-2" y3="-1.582846749200e-2" z3="2.908361628281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187486211469e0" y3="6.937295772430e-1" z3="-8.342680298824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150854894746e0" y3="2.139493073027e0" z3="-3.402236915133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.413561876266e-2" y3="2.891630426007e0" z3="5.956570258303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517219434054e0" y3="-5.258525088500e-3" z3="7.122048501961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271686106299e0" y3="6.818372099451e-1" z3="-2.237392790340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278654005410e0" y3="2.193110407174e0" z3="-1.393131754504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516475833828e0" y3="2.869289709290e0" z3="1.781287382352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952132478902e0" y3="1.724681930265e-2" z3="3.233294767155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710689017892e0" y3="7.214704755161e-1" z3="-2.625382868213e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687529485571e0" y3="2.144140479207e0" z3="1.288595324945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905055185800e0" y3="2.892090450436e0" z3="-1.991060192441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379153367680e0" y3="-1.342673837527e-2" z3="-5.172574343785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181821959029e0" y3="6.899233644064e-1" z3="-1.301855214039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208073289156e0" y3="2.144000374513e0" z3="-3.600111747789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402091973948e0" y3="2.876193929783e0" z3="2.571655574189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882843206498e0" y3="-1.626589469233e-2" z3="1.063946883988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650265119755e0" y3="6.863403036656e-1" z3="-2.274176598884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661834444277e0" y3="2.189648503480e0" z3="-9.152498006681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866646097795e0" y3="2.853000802558e0" z3="3.719739194751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230342689599e1" y3="-1.094863950148e-2" z3="2.066474529029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106800198566e1" y3="7.014225118837e-1" z3="2.194043274276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106655471042e1" y3="2.138371717734e0" z3="3.615887268174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227748980548e1" y3="2.861058629284e0" z3="4.065667819839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472082966424e1" y3="1.606075969992e-2" z3="-4.690604463550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351788333588e1" y3="6.934886729015e-1" z3="1.012109855864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347261210025e1" y3="2.151057154085e0" z3="-4.863886437001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474459173172e1" y3="2.903440385235e0" z3="-1.200072838703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724721881637e1" y3="-2.812841638872e-2" z3="-3.315582167873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594248658885e1" y3="7.398213619203e-1" z3="-3.985797830393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599563474278e1" y3="2.167356241946e0" z3="-1.366266857923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719490066907e1" y3="2.836146205958e0" z3="-6.894798520302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969699166110e1" y3="2.438171126454e-2" z3="2.046241090011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847005890252e1" y3="7.395096678491e-1" z3="-1.302894927668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842755570137e1" y3="2.115476259155e0" z3="-1.517803571622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966120509900e1" y3="2.878255561819e0" z3="-2.931225638282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480398778097e-2" y3="4.245356414379e0" z3="3.249122288562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234706049996e0" y3="4.956599202520e0" z3="3.427339184127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231263437419e0" y3="6.383091082620e0" z3="5.027003629998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.963688373526e-3" y3="7.092538329332e0" z3="5.431067016510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495998883763e0" y3="4.274397528541e0" z3="3.802867060431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254609978156e0" y3="4.978228625670e0" z3="4.617201043926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242449968607e0" y3="6.376417532186e0" z3="5.248625681299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475905311681e0" y3="7.110269663362e0" z3="3.947308265850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936603565497e0" y3="4.285792415155e0" z3="2.102845362003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721086770004e0" y3="4.979286824825e0" z3="3.862270508985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730983359069e0" y3="6.401668474769e0" z3="3.317005271519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927175914156e0" y3="7.070468900045e0" z3="7.771204635317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388535913660e0" y3="4.238747899019e0" z3="2.525994961970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151819905958e0" y3="4.961886417986e0" z3="2.477362322361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165061233113e0" y3="6.383025919820e0" z3="1.693499523452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390520485484e0" y3="7.050117185023e0" z3="7.142232816658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846659505245e0" y3="4.254390792295e0" z3="5.455244912957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615224404949e0" y3="4.954010050557e0" z3="4.303045083741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609823331779e0" y3="6.359718392439e0" z3="3.003268376207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849977978924e0" y3="7.050785837989e0" z3="2.656486307222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229761650697e1" y3="4.255182315135e0" z3="5.533923489449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107357347182e1" y3="4.970341360990e0" z3="6.338622348903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105518841134e1" y3="6.391081227181e0" z3="4.981147689954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230320794113e1" y3="7.117442224148e0" z3="4.098298075629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475656295459e1" y3="4.304898963206e0" z3="2.752099775747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354589447080e1" y3="4.984411948213e0" z3="4.844941845604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354144928749e1" y3="6.398202953418e0" z3="4.935443384895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477018895050e1" y3="7.097547790634e0" z3="3.499862766193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722039363995e1" y3="4.267552459761e0" z3="6.441607807706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598689124429e1" y3="4.987598040853e0" z3="2.034013193546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597600150039e1" y3="6.387335398585e0" z3="2.361688002018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718583919669e1" y3="7.125717225242e0" z3="-7.426236851020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967875225873e1" y3="4.272426703475e0" z3="1.288777393755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843593098880e1" y3="4.936633847183e0" z3="1.435989301684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848348478462e1" y3="6.381278710099e0" z3="-2.124222836238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968621474834e1" y3="7.105473680812e0" z3="3.506484840586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.720138304988e-2" y3="8.490798906857e0" z3="3.903522323030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226754157027e0" y3="9.220196707648e0" z3="3.673073988094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231262257670e0" y3="1.065358276558e1" z3="2.498954361277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.284578887361e-2" y3="1.137506367373e1" z3="6.137952331402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453759926749e0" y3="8.475621961815e0" z3="1.994369577788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200728892902e0" y3="9.167680864013e0" z3="7.938406932213e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220032017455e0" y3="1.064084846164e1" z3="-1.957815900188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489350600980e0" y3="1.135786523663e1" z3="1.214040881224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899798214263e0" y3="8.464221601416e0" z3="-3.591950443620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633663140398e0" y3="9.209733918325e0" z3="-2.390669484051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687293470487e0" y3="1.065634812934e1" z3="8.780512528845e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913548733506e0" y3="1.133837674794e1" z3="1.559568967284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415919483400e0" y3="8.475515073286e0" z3="-2.446495473958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157719693890e0" y3="9.241147161226e0" z3="-3.860593829114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151360263260e0" y3="1.064875258650e1" z3="3.271750332777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361755780858e0" y3="1.131509364932e1" z3="2.114244504222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838071636005e0" y3="8.452201106003e0" z3="-1.587855145347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621756799045e0" y3="9.219816211804e0" z3="4.324350905314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611968232226e0" y3="1.059037431102e1" z3="1.478242333911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855348857100e0" y3="1.131085604349e1" z3="1.748796347958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232079207466e1" y3="8.450636791614e0" z3="4.607041203495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110975345825e1" y3="9.195087281814e0" z3="-2.886209680351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107917972349e1" y3="1.064255772279e1" z3="-1.445869722127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228171868282e1" y3="1.134504913404e1" z3="6.541771483264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479330296882e1" y3="8.492875596492e0" z3="8.150870407180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355386861226e1" y3="9.123908217036e0" z3="-2.568065506793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353289702259e1" y3="1.069007949207e1" z3="-2.775875906180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477093668836e1" y3="1.137877286443e1" z3="-7.577015032284e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721281079172e1" y3="8.557755427150e0" z3="1.688596796800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598400097466e1" y3="9.236415444791e0" z3="6.910134195464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598482523231e1" y3="1.066452214827e1" z3="1.213506458328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722243236915e1" y3="1.133735194715e1" z3="1.084926591751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966112509443e1" y3="8.511598638883e0" z3="3.689248114588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842498006818e1" y3="9.228617624296e0" z3="2.870843673256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842587185345e1" y3="1.065322134805e1" z3="2.761000751899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966840135966e1" y3="1.136188609378e1" z3="2.722398170238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.953754890017e-3" y3="1.275449748851e1" z3="-2.384253184132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209030391537e0" y3="1.349601463519e1" z3="1.099853474670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228947363675e0" y3="1.490307173750e1" z3="2.659939284908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.813561984214e-2" y3="1.563569548126e1" z3="-3.461264997097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492648039446e0" y3="1.275345050651e1" z3="7.763668303908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258532555712e0" y3="1.344514376945e1" z3="-2.850752309347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279484507486e0" y3="1.492076271924e1" z3="-3.675076426154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489917646175e0" y3="1.562476004657e1" z3="7.138827796761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911541496636e0" y3="1.275167406661e1" z3="3.247872185062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689759676521e0" y3="1.346470149338e1" z3="2.319968259590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682949710280e0" y3="1.490284312505e1" z3="2.442355758842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914361577641e0" y3="1.560213823710e1" z3="3.438799610314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372225905125e0" y3="1.273816255807e1" z3="3.709657643451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147708284136e0" y3="1.345613157619e1" z3="4.043600142989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152584279415e0" y3="1.487532397992e1" z3="3.733796955543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378621641084e0" y3="1.555117631914e1" z3="2.476643784311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846021301478e0" y3="1.272279699589e1" z3="2.563351854442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599257767381e0" y3="1.344315907374e1" z3="3.147673144857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582953895108e0" y3="1.484642754803e1" z3="2.150250205589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805182611550e0" y3="1.556945635415e1" z3="-1.697189866493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229288056331e1" y3="1.273901879181e1" z3="2.768755388364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106529363777e1" y3="1.341468828879e1" z3="2.419127663334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109193824109e1" y3="1.482742593189e1" z3="-1.046545097252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233303801708e1" y3="1.556519256677e1" z3="3.533003655623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472761923428e1" y3="1.277636477832e1" z3="1.858053646603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352627859406e1" y3="1.346752818464e1" z3="2.840787098965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352004534745e1" y3="1.490355374685e1" z3="2.362254439813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476919117221e1" y3="1.563500190290e1" z3="3.065271992371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724980847324e1" y3="1.277897338916e1" z3="-8.941390659363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596112846733e1" y3="1.352827573721e1" z3="-2.130980505833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599407437678e1" y3="1.494558238096e1" z3="3.187709727565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721802090282e1" y3="1.562533606427e1" z3="3.756093964324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967954898245e1" y3="1.278559972849e1" z3="2.311715367622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847539945750e1" y3="1.350671577651e1" z3="2.050933108487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846012028235e1" y3="1.490325095387e1" z3="2.918571186974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968872058403e1" y3="1.561288489447e1" z3="2.357880093966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.027613872120e-3" y3="1.709994231607e1" z3="-1.268108970439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230124123983e0" y3="1.776739855825e1" z3="2.777977287882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214395067940e0" y3="1.917951862224e1" z3="3.116690508570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.191184248622e-2" y3="1.987348486751e1" z3="2.199054471289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473313511125e0" y3="1.702621429409e1" z3="2.245860572078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266948730377e0" y3="1.776966280318e1" z3="1.485359886872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263920936981e0" y3="1.915320467025e1" z3="2.450440336124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504206918490e0" y3="1.986604206527e1" z3="2.594416707763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902840534788e0" y3="1.700468097452e1" z3="3.147508715458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703456746811e0" y3="1.772941513795e1" z3="3.548789680128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718178606131e0" y3="1.915795353570e1" z3="3.070382440926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945458703009e0" y3="1.987792279239e1" z3="2.022354782772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399228824703e0" y3="1.697854300371e1" z3="-8.748724269476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121845977300e0" y3="1.773072275532e1" z3="-1.154652926802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163076645338e0" y3="1.917751930231e1" z3="1.623299229854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384516440626e0" y3="1.985360924143e1" z3="9.439996274776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849515952076e0" y3="1.702927806342e1" z3="2.634044162127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643722512946e0" y3="1.773231888646e1" z3="7.513638775353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630164189319e0" y3="1.913025679991e1" z3="9.628546608413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860314922375e0" y3="1.983323349890e1" z3="1.205389382602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230449886208e1" y3="1.698546770214e1" z3="-2.926551869417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105963433195e1" y3="1.771855193096e1" z3="-5.778354393998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108103196201e1" y3="1.912045211844e1" z3="6.789269393331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231280147597e1" y3="1.984794920552e1" z3="9.930907727341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479099292668e1" y3="1.703217612085e1" z3="2.310147771344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358864277395e1" y3="1.774243598539e1" z3="-1.834153085667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354548871902e1" y3="1.918040049668e1" z3="3.697126999679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475773369941e1" y3="1.987743723223e1" z3="3.520063772978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722466362134e1" y3="1.704306810422e1" z3="4.357678232057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599825729160e1" y3="1.774781823124e1" z3="3.295008545610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600636830603e1" y3="1.916279878352e1" z3="1.329458609173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721892791806e1" y3="1.984074825996e1" z3="8.260102603831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968735602699e1" y3="1.704948180342e1" z3="3.372998420896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845421100580e1" y3="1.775638979922e1" z3="4.257180072663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844821106323e1" y3="1.916795268455e1" z3="2.981863118295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967534135441e1" y3="1.988882384266e1" z3="2.389299742309e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.283757694490e-1" y3="1.652538530922e1" z3="-1.482045711917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680787096583e0" y3="1.730814358959e1" z3="-1.307112245858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305163026003e1" y3="1.734666846617e1" z3="-1.486675570628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391187370922e0" y3="1.412513157824e1" z3="-1.577036702857e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041803314759e1" y3="1.509491116366e1" z3="-1.397376576565e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658889960205e1" y3="1.323218754725e1" z3="-1.307339217327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.157331819567e0" y3="9.775595191110e0" z3="-1.355615978044e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901122424288e0" y3="8.885330088417e0" z3="-1.574386601046e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351473771002e1" y3="9.896216701856e0" z3="-1.473985640762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112261055924e0" y3="8.747843248546e0" z3="-1.544850387073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043368714931e1" y3="8.720640917871e0" z3="-1.484067478303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788653267469e1" y3="6.764581437389e0" z3="-1.297701855945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767056471468e0" y3="2.617301045473e0" z3="-1.561138043409e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.497989127155e0" y3="2.636099739709e0" z3="-1.514364115989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394947373832e1" y3="2.636529555299e0" z3="-1.344171201332e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292308027154e0" y3="1.483095937771e0" z3="-1.426317869035e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772094914692e0" y3="1.521429975324e0" z3="-1.403035998357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659097058452e1" y3="2.542681497626e-1" z3="-1.596080442408e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0135,-.0158,.0291;-1.1875,.6937,-.0834;-1.1509,2.1395,-.3402;.0341,2.8916,.0596;2.5172,-.0053,.0712;1.2717,.6818,-.2237;1.2787,2.1931,-.1393;2.5165,2.8693,.1781;4.9521,.0172,.0323;3.7107,.7215,-.0026;3.6875,2.1441,.0129;4.9051,2.8921,-.1991;7.3792,-.0134,-.0517;6.1818,.6899,-.1302;6.2081,2.144,-.36;7.4021,2.8762,.0257;9.8828,-.0163,.1064;8.6503,.6863,-.2274;8.6618,2.1896,-.0915;9.8666,2.853,.372;12.3034,-.0109,.2066;11.068,.7014,.2194;11.0666,2.1384,.3616;12.2775,2.8611,.4066;14.7208,.0161,-.0469;13.5179,.6935,.1012;13.4726,2.1511,-.0486;14.7446,2.9034,-.12;17.2472,-.0281,-.3316;15.9425,.7398,-.3986;15.9956,2.1674,-.1366;17.1949,2.8361,-.0689;19.697,.0244,.0205;18.4701,.7395,-.1303;18.4276,2.1155,-.1518;19.6612,2.8783,-.2931;.0148,4.2454,.3249;-1.2347,4.9566,.3427;-1.2313,6.3831,.5027;-.002,7.0925,.5431;2.496,4.2744,.3803;1.2546,4.9782,.4617;1.2424,6.3764,.5249;2.4759,7.1103,.3947;4.9366,4.2858,.2103;3.7211,4.9793,.3862;3.731,6.4017,.3317;4.9272,7.0705,.0777;7.3885,4.2387,.2526;6.1518,4.9619,.2477;6.1651,6.383,.1693;7.3905,7.0501,.0714;9.8467,4.2544,.5455;8.6152,4.954,.4303;8.6098,6.3597,.3003;9.85,7.0508,.2656;12.2976,4.2552,.5534;11.0736,4.9703,.6339;11.0552,6.3911,.4981;12.3032,7.1174,.4098;14.7566,4.3049,.2752;13.5459,4.9844,.4845;13.5414,6.3982,.4935;14.7702,7.0975,.35;17.2204,4.2676,.0644;15.9869,4.9876,.2034;15.976,6.3873,.2362;17.1858,7.1257,-.0743;19.6788,4.2724,.1289;18.4359,4.9366,.1436;18.4835,6.3813,-.0212;19.6862,7.1055,.3506;-.0272,8.4908,.3904;-1.2268,9.2202,.3673;-1.2313,10.6536,.2499;-.0228,11.3751,.0614;2.4538,8.4756,.1994;1.2007,9.1677,.0079;1.22,10.6408,-.1958;2.4894,11.3579,.0121;4.8998,8.4642,-.3592;3.6337,9.2097,-.2391;3.6873,10.6563,.0009;4.9135,11.3384,.156;7.4159,8.4755,-.2446;6.1577,9.2411,-.3861;6.1514,10.6488,.0327;7.3618,11.3151,.2114;9.8381,8.4522,-.1588;8.6218,9.2198,.0432;8.612,10.5904,.1478;9.8553,11.3109,.1749;12.3208,8.4506,.0461;11.1098,9.1951,-.2886;11.0792,10.6426,-.0145;12.2817,11.345,.0654;14.7933,8.4929,.0815;13.5539,9.1239,-.2568;13.5329,10.6901,-.2776;14.7709,11.3788,-.0001;17.2128,8.5578,.1689;15.984,9.2364,.0691;15.9848,10.6645,.0121;17.2224,11.3374,.1085;19.6611,8.5116,.3689;18.425,9.2286,.2871;18.4259,10.6532,.2761;19.6684,11.3619,.2722;-.008,12.7545,-.0238;-1.209,13.496,.11;-1.2289,14.9031,.0266;-.0181,15.6357,-.3461;2.4926,12.7535,.0776;1.2585,13.4451,-.2851;1.2795,14.9208,-.3675;2.4899,15.6248,.0714;4.9115,12.7517,.3248;3.6898,13.4647,.232;3.6829,14.9028,.2442;4.9144,15.6021,.3439;7.3722,12.7382,.371;6.1477,13.4561,.4044;6.1526,14.8753,.3734;7.3786,15.5512,.2477;9.846,12.7228,.2563;8.5993,13.4432,.3148;8.583,14.8464,.215;9.8052,15.5695,-.1697;12.2929,12.739,.2769;11.0653,13.4147,.2419;11.0919,14.8274,-.1047;12.333,15.5652,.0353;14.7276,12.7764,.1858;13.5263,13.4675,.2841;13.52,14.9036,.2362;14.7692,15.635,.3065;17.2498,12.779,-.0894;15.9611,13.5283,-.0213;15.9941,14.9456,.3188;17.218,15.6253,.3756;19.6795,12.7856,.2312;18.4754,13.5067,.2051;18.4601,14.9033,.2919;19.6887,15.6129,.2358;.001,17.0999,-.1268;-1.2301,17.7674,.2778;-1.2144,19.1795,.3117;.0219,19.8735,.2199;2.4733,17.0262,.2246;1.2669,17.7697,.1485;1.2639,19.1532,.245;2.5042,19.866,.2594;4.9028,17.0047,.3148;3.7035,17.7294,.3549;3.7182,19.158,.307;4.9455,19.8779,.2022;7.3992,16.9785,-.0875;6.1218,17.7307,-.0115;6.1631,19.1775,.1623;7.3845,19.8536,.0944;9.8495,17.0293,.0026;8.6437,17.7323,.0751;8.6302,19.1303,.0963;9.8603,19.8332,.1205;12.3045,16.9855,-.2927;11.0596,17.7186,-.0578;11.081,19.1205,.0679;12.3128,19.8479,.0993;14.791,17.0322,.231;13.5886,17.7424,-.1834;13.5455,19.1804,.037;14.7577,19.8774,.0352;17.2247,17.0431,.4358;15.9983,17.7478,.3295;16.0064,19.1628,.1329;17.2189,19.8407,.0826;19.6874,17.0495,.3373;18.4542,17.7564,.4257;18.4482,19.168,.2982;19.6753,19.8888,.2389;-.1284,16.5254,-1.482;6.6808,17.3081,-1.3071;13.0516,17.3467,-1.4867;1.3912,14.1251,-1.577;10.418,15.0949,-1.3974;16.5889,13.2322,-1.3073;1.1573,9.7756,-1.3556;6.9011,8.8853,-1.5744;13.5147,9.8962,-1.474;4.1123,8.7478,-1.5449;10.4337,8.7206,-1.4841;17.8865,6.7646,-1.2977;-1.7671,2.6173,-1.5611;5.498,2.6361,-1.5144;13.9495,2.6365,-1.3442;1.2923,1.4831,-1.4263;8.7721,1.5214,-1.403;16.591,.2543,-1.5961;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="142">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.348861484234e-2" y3="-1.582846749200e-2" z3="2.908361628281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187486211469e0" y3="6.937295772430e-1" z3="-8.342680298824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.150854894746e0" y3="2.139493073027e0" z3="-3.402236915133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.413561876266e-2" y3="2.891630426007e0" z3="5.956570258303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517219434054e0" y3="-5.258525088500e-3" z3="7.122048501961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271686106299e0" y3="6.818372099451e-1" z3="-2.237392790340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278654005410e0" y3="2.193110407174e0" z3="-1.393131754504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516475833828e0" y3="2.869289709290e0" z3="1.781287382352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952132478902e0" y3="1.724681930265e-2" z3="3.233294767155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710689017892e0" y3="7.214704755161e-1" z3="-2.625382868213e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687529485571e0" y3="2.144140479207e0" z3="1.288595324945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905055185800e0" y3="2.892090450436e0" z3="-1.991060192441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379153367680e0" y3="-1.342673837527e-2" z3="-5.172574343785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181821959029e0" y3="6.899233644064e-1" z3="-1.301855214039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208073289156e0" y3="2.144000374513e0" z3="-3.600111747789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402091973948e0" y3="2.876193929783e0" z3="2.571655574189e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882843206498e0" y3="-1.626589469233e-2" z3="1.063946883988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650265119755e0" y3="6.863403036656e-1" z3="-2.274176598884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661834444277e0" y3="2.189648503480e0" z3="-9.152498006681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866646097795e0" y3="2.853000802558e0" z3="3.719739194751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230342689599e1" y3="-1.094863950148e-2" z3="2.066474529029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106800198566e1" y3="7.014225118837e-1" z3="2.194043274276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106655471042e1" y3="2.138371717734e0" z3="3.615887268174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227748980548e1" y3="2.861058629284e0" z3="4.065667819839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472082966424e1" y3="1.606075969992e-2" z3="-4.690604463550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351788333588e1" y3="6.934886729015e-1" z3="1.012109855864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347261210025e1" y3="2.151057154085e0" z3="-4.863886437001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474459173172e1" y3="2.903440385235e0" z3="-1.200072838703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724721881637e1" y3="-2.812841638872e-2" z3="-3.315582167873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594248658885e1" y3="7.398213619203e-1" z3="-3.985797830393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599563474278e1" y3="2.167356241946e0" z3="-1.366266857923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719490066907e1" y3="2.836146205958e0" z3="-6.894798520302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969699166110e1" y3="2.438171126454e-2" z3="2.046241090011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847005890252e1" y3="7.395096678491e-1" z3="-1.302894927668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842755570137e1" y3="2.115476259155e0" z3="-1.517803571622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966120509900e1" y3="2.878255561819e0" z3="-2.931225638282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.480398778097e-2" y3="4.245356414379e0" z3="3.249122288562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234706049996e0" y3="4.956599202520e0" z3="3.427339184127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231263437419e0" y3="6.383091082620e0" z3="5.027003629998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.963688373526e-3" y3="7.092538329332e0" z3="5.431067016510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495998883763e0" y3="4.274397528541e0" z3="3.802867060431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254609978156e0" y3="4.978228625670e0" z3="4.617201043926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.242449968607e0" y3="6.376417532186e0" z3="5.248625681299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475905311681e0" y3="7.110269663362e0" z3="3.947308265850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936603565497e0" y3="4.285792415155e0" z3="2.102845362003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721086770004e0" y3="4.979286824825e0" z3="3.862270508985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730983359069e0" y3="6.401668474769e0" z3="3.317005271519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927175914156e0" y3="7.070468900045e0" z3="7.771204635317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388535913660e0" y3="4.238747899019e0" z3="2.525994961970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151819905958e0" y3="4.961886417986e0" z3="2.477362322361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165061233113e0" y3="6.383025919820e0" z3="1.693499523452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390520485484e0" y3="7.050117185023e0" z3="7.142232816658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846659505245e0" y3="4.254390792295e0" z3="5.455244912957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615224404949e0" y3="4.954010050557e0" z3="4.303045083741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609823331779e0" y3="6.359718392439e0" z3="3.003268376207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849977978924e0" y3="7.050785837989e0" z3="2.656486307222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229761650697e1" y3="4.255182315135e0" z3="5.533923489449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107357347182e1" y3="4.970341360990e0" z3="6.338622348903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105518841134e1" y3="6.391081227181e0" z3="4.981147689954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230320794113e1" y3="7.117442224148e0" z3="4.098298075629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475656295459e1" y3="4.304898963206e0" z3="2.752099775747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354589447080e1" y3="4.984411948213e0" z3="4.844941845604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354144928749e1" y3="6.398202953418e0" z3="4.935443384895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477018895050e1" y3="7.097547790634e0" z3="3.499862766193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722039363995e1" y3="4.267552459761e0" z3="6.441607807706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598689124429e1" y3="4.987598040853e0" z3="2.034013193546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597600150039e1" y3="6.387335398585e0" z3="2.361688002018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718583919669e1" y3="7.125717225242e0" z3="-7.426236851020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967875225873e1" y3="4.272426703475e0" z3="1.288777393755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843593098880e1" y3="4.936633847183e0" z3="1.435989301684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848348478462e1" y3="6.381278710099e0" z3="-2.124222836238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968621474834e1" y3="7.105473680812e0" z3="3.506484840586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.720138304988e-2" y3="8.490798906857e0" z3="3.903522323030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226754157027e0" y3="9.220196707648e0" z3="3.673073988094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231262257670e0" y3="1.065358276558e1" z3="2.498954361277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.284578887361e-2" y3="1.137506367373e1" z3="6.137952331402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453759926749e0" y3="8.475621961815e0" z3="1.994369577788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200728892902e0" y3="9.167680864013e0" z3="7.938406932213e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.220032017455e0" y3="1.064084846164e1" z3="-1.957815900188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489350600980e0" y3="1.135786523663e1" z3="1.214040881224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899798214263e0" y3="8.464221601416e0" z3="-3.591950443620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633663140398e0" y3="9.209733918325e0" z3="-2.390669484051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687293470487e0" y3="1.065634812934e1" z3="8.780512528845e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913548733506e0" y3="1.133837674794e1" z3="1.559568967284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415919483400e0" y3="8.475515073286e0" z3="-2.446495473958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157719693890e0" y3="9.241147161226e0" z3="-3.860593829114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151360263260e0" y3="1.064875258650e1" z3="3.271750332777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361755780858e0" y3="1.131509364932e1" z3="2.114244504222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838071636005e0" y3="8.452201106003e0" z3="-1.587855145347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621756799045e0" y3="9.219816211804e0" z3="4.324350905314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611968232226e0" y3="1.059037431102e1" z3="1.478242333911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.855348857100e0" y3="1.131085604349e1" z3="1.748796347958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232079207466e1" y3="8.450636791614e0" z3="4.607041203495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.110975345825e1" y3="9.195087281814e0" z3="-2.886209680351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107917972349e1" y3="1.064255772279e1" z3="-1.445869722127e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228171868282e1" y3="1.134504913404e1" z3="6.541771483264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479330296882e1" y3="8.492875596492e0" z3="8.150870407180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355386861226e1" y3="9.123908217036e0" z3="-2.568065506793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353289702259e1" y3="1.069007949207e1" z3="-2.775875906180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477093668836e1" y3="1.137877286443e1" z3="-7.577015032284e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721281079172e1" y3="8.557755427150e0" z3="1.688596796800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598400097466e1" y3="9.236415444791e0" z3="6.910134195464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598482523231e1" y3="1.066452214827e1" z3="1.213506458328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722243236915e1" y3="1.133735194715e1" z3="1.084926591751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966112509443e1" y3="8.511598638883e0" z3="3.689248114588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842498006818e1" y3="9.228617624296e0" z3="2.870843673256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842587185345e1" y3="1.065322134805e1" z3="2.761000751899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966840135966e1" y3="1.136188609378e1" z3="2.722398170238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.953754890017e-3" y3="1.275449748851e1" z3="-2.384253184132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.209030391537e0" y3="1.349601463519e1" z3="1.099853474670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228947363675e0" y3="1.490307173750e1" z3="2.659939284908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.813561984214e-2" y3="1.563569548126e1" z3="-3.461264997097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492648039446e0" y3="1.275345050651e1" z3="7.763668303908e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258532555712e0" y3="1.344514376945e1" z3="-2.850752309347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279484507486e0" y3="1.492076271924e1" z3="-3.675076426154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489917646175e0" y3="1.562476004657e1" z3="7.138827796761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911541496636e0" y3="1.275167406661e1" z3="3.247872185062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689759676521e0" y3="1.346470149338e1" z3="2.319968259590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682949710280e0" y3="1.490284312505e1" z3="2.442355758842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914361577641e0" y3="1.560213823710e1" z3="3.438799610314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372225905125e0" y3="1.273816255807e1" z3="3.709657643451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147708284136e0" y3="1.345613157619e1" z3="4.043600142989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152584279415e0" y3="1.487532397992e1" z3="3.733796955543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378621641084e0" y3="1.555117631914e1" z3="2.476643784311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846021301478e0" y3="1.272279699589e1" z3="2.563351854442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599257767381e0" y3="1.344315907374e1" z3="3.147673144857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582953895108e0" y3="1.484642754803e1" z3="2.150250205589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805182611550e0" y3="1.556945635415e1" z3="-1.697189866493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229288056331e1" y3="1.273901879181e1" z3="2.768755388364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106529363777e1" y3="1.341468828879e1" z3="2.419127663334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109193824109e1" y3="1.482742593189e1" z3="-1.046545097252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233303801708e1" y3="1.556519256677e1" z3="3.533003655623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472761923428e1" y3="1.277636477832e1" z3="1.858053646603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352627859406e1" y3="1.346752818464e1" z3="2.840787098965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352004534745e1" y3="1.490355374685e1" z3="2.362254439813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476919117221e1" y3="1.563500190290e1" z3="3.065271992371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724980847324e1" y3="1.277897338916e1" z3="-8.941390659363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596112846733e1" y3="1.352827573721e1" z3="-2.130980505833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599407437678e1" y3="1.494558238096e1" z3="3.187709727565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721802090282e1" y3="1.562533606427e1" z3="3.756093964324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967954898245e1" y3="1.278559972849e1" z3="2.311715367622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847539945750e1" y3="1.350671577651e1" z3="2.050933108487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846012028235e1" y3="1.490325095387e1" z3="2.918571186974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968872058403e1" y3="1.561288489447e1" z3="2.357880093966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.027613872120e-3" y3="1.709994231607e1" z3="-1.268108970439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230124123983e0" y3="1.776739855825e1" z3="2.777977287882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214395067940e0" y3="1.917951862224e1" z3="3.116690508570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.191184248622e-2" y3="1.987348486751e1" z3="2.199054471289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473313511125e0" y3="1.702621429409e1" z3="2.245860572078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266948730377e0" y3="1.776966280318e1" z3="1.485359886872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263920936981e0" y3="1.915320467025e1" z3="2.450440336124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504206918490e0" y3="1.986604206527e1" z3="2.594416707763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902840534788e0" y3="1.700468097452e1" z3="3.147508715458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703456746811e0" y3="1.772941513795e1" z3="3.548789680128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718178606131e0" y3="1.915795353570e1" z3="3.070382440926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945458703009e0" y3="1.987792279239e1" z3="2.022354782772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399228824703e0" y3="1.697854300371e1" z3="-8.748724269476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121845977300e0" y3="1.773072275532e1" z3="-1.154652926802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163076645338e0" y3="1.917751930231e1" z3="1.623299229854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384516440626e0" y3="1.985360924143e1" z3="9.439996274776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849515952076e0" y3="1.702927806342e1" z3="2.634044162127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.643722512946e0" y3="1.773231888646e1" z3="7.513638775353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630164189319e0" y3="1.913025679991e1" z3="9.628546608413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860314922375e0" y3="1.983323349890e1" z3="1.205389382602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230449886208e1" y3="1.698546770214e1" z3="-2.926551869417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105963433195e1" y3="1.771855193096e1" z3="-5.778354393998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108103196201e1" y3="1.912045211844e1" z3="6.789269393331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231280147597e1" y3="1.984794920552e1" z3="9.930907727341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479099292668e1" y3="1.703217612085e1" z3="2.310147771344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358864277395e1" y3="1.774243598539e1" z3="-1.834153085667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354548871902e1" y3="1.918040049668e1" z3="3.697126999679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475773369941e1" y3="1.987743723223e1" z3="3.520063772978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722466362134e1" y3="1.704306810422e1" z3="4.357678232057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599825729160e1" y3="1.774781823124e1" z3="3.295008545610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600636830603e1" y3="1.916279878352e1" z3="1.329458609173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721892791806e1" y3="1.984074825996e1" z3="8.260102603831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968735602699e1" y3="1.704948180342e1" z3="3.372998420896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845421100580e1" y3="1.775638979922e1" z3="4.257180072663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844821106323e1" y3="1.916795268455e1" z3="2.981863118295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967534135441e1" y3="1.988882384266e1" z3="2.389299742309e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.283757694490e-1" y3="1.652538530922e1" z3="-1.482045711917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680787096583e0" y3="1.730814358959e1" z3="-1.307112245858e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305163026003e1" y3="1.734666846617e1" z3="-1.486675570628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391187370922e0" y3="1.412513157824e1" z3="-1.577036702857e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041803314759e1" y3="1.509491116366e1" z3="-1.397376576565e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658889960205e1" y3="1.323218754725e1" z3="-1.307339217327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.157331819567e0" y3="9.775595191110e0" z3="-1.355615978044e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901122424288e0" y3="8.885330088417e0" z3="-1.574386601046e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351473771002e1" y3="9.896216701856e0" z3="-1.473985640762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.112261055924e0" y3="8.747843248546e0" z3="-1.544850387073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043368714931e1" y3="8.720640917871e0" z3="-1.484067478303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788653267469e1" y3="6.764581437389e0" z3="-1.297701855945e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767056471468e0" y3="2.617301045473e0" z3="-1.561138043409e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.497989127155e0" y3="2.636099739709e0" z3="-1.514364115989e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394947373832e1" y3="2.636529555299e0" z3="-1.344171201332e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.292308027154e0" y3="1.483095937771e0" z3="-1.426317869035e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.772094914692e0" y3="1.521429975324e0" z3="-1.403035998357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659097058452e1" y3="2.542681497626e-1" z3="-1.596080442408e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0135,-.0158,.0291;-1.1875,.6937,-.0834;-1.1509,2.1395,-.3402;.0341,2.8916,.0596;2.5172,-.0053,.0712;1.2717,.6818,-.2237;1.2787,2.1931,-.1393;2.5165,2.8693,.1781;4.9521,.0172,.0323;3.7107,.7215,-.0026;3.6875,2.1441,.0129;4.9051,2.8921,-.1991;7.3792,-.0134,-.0517;6.1818,.6899,-.1302;6.2081,2.144,-.36;7.4021,2.8762,.0257;9.8828,-.0163,.1064;8.6503,.6863,-.2274;8.6618,2.1896,-.0915;9.8666,2.853,.372;12.3034,-.0109,.2066;11.068,.7014,.2194;11.0666,2.1384,.3616;12.2775,2.8611,.4066;14.7208,.0161,-.0469;13.5179,.6935,.1012;13.4726,2.1511,-.0486;14.7446,2.9034,-.12;17.2472,-.0281,-.3316;15.9425,.7398,-.3986;15.9956,2.1674,-.1366;17.1949,2.8361,-.0689;19.697,.0244,.0205;18.4701,.7395,-.1303;18.4276,2.1155,-.1518;19.6612,2.8783,-.2931;.0148,4.2454,.3249;-1.2347,4.9566,.3427;-1.2313,6.3831,.5027;-.002,7.0925,.5431;2.496,4.2744,.3803;1.2546,4.9782,.4617;1.2424,6.3764,.5249;2.4759,7.1103,.3947;4.9366,4.2858,.2103;3.7211,4.9793,.3862;3.731,6.4017,.3317;4.9272,7.0705,.0777;7.3885,4.2387,.2526;6.1518,4.9619,.2477;6.1651,6.383,.1693;7.3905,7.0501,.0714;9.8467,4.2544,.5455;8.6152,4.954,.4303;8.6098,6.3597,.3003;9.85,7.0508,.2656;12.2976,4.2552,.5534;11.0736,4.9703,.6339;11.0552,6.3911,.4981;12.3032,7.1174,.4098;14.7566,4.3049,.2752;13.5459,4.9844,.4845;13.5414,6.3982,.4935;14.7702,7.0975,.35;17.2204,4.2676,.0644;15.9869,4.9876,.2034;15.976,6.3873,.2362;17.1858,7.1257,-.0743;19.6788,4.2724,.1289;18.4359,4.9366,.1436;18.4835,6.3813,-.0212;19.6862,7.1055,.3506;-.0272,8.4908,.3904;-1.2268,9.2202,.3673;-1.2313,10.6536,.2499;-.0228,11.3751,.0614;2.4538,8.4756,.1994;1.2007,9.1677,.0079;1.22,10.6408,-.1958;2.4894,11.3579,.0121;4.8998,8.4642,-.3592;3.6337,9.2097,-.2391;3.6873,10.6563,.0009;4.9135,11.3384,.156;7.4159,8.4755,-.2446;6.1577,9.2411,-.3861;6.1514,10.6488,.0327;7.3618,11.3151,.2114;9.8381,8.4522,-.1588;8.6218,9.2198,.0432;8.612,10.5904,.1478;9.8553,11.3109,.1749;12.3208,8.4506,.0461;11.1098,9.1951,-.2886;11.0792,10.6426,-.0145;12.2817,11.345,.0654;14.7933,8.4929,.0815;13.5539,9.1239,-.2568;13.5329,10.6901,-.2776;14.7709,11.3788,-.0001;17.2128,8.5578,.1689;15.984,9.2364,.0691;15.9848,10.6645,.0121;17.2224,11.3374,.1085;19.6611,8.5116,.3689;18.425,9.2286,.2871;18.4259,10.6532,.2761;19.6684,11.3619,.2722;-.008,12.7545,-.0238;-1.209,13.496,.11;-1.2289,14.9031,.0266;-.0181,15.6357,-.3461;2.4926,12.7535,.0776;1.2585,13.4451,-.2851;1.2795,14.9208,-.3675;2.4899,15.6248,.0714;4.9115,12.7517,.3248;3.6898,13.4647,.232;3.6829,14.9028,.2442;4.9144,15.6021,.3439;7.3722,12.7382,.371;6.1477,13.4561,.4044;6.1526,14.8753,.3734;7.3786,15.5512,.2477;9.846,12.7228,.2563;8.5993,13.4432,.3148;8.583,14.8464,.215;9.8052,15.5695,-.1697;12.2929,12.739,.2769;11.0653,13.4147,.2419;11.0919,14.8274,-.1047;12.333,15.5652,.0353;14.7276,12.7764,.1858;13.5263,13.4675,.2841;13.52,14.9036,.2362;14.7692,15.635,.3065;17.2498,12.779,-.0894;15.9611,13.5283,-.0213;15.9941,14.9456,.3188;17.218,15.6253,.3756;19.6795,12.7856,.2312;18.4754,13.5067,.2051;18.4601,14.9033,.2919;19.6887,15.6129,.2358;.001,17.0999,-.1268;-1.2301,17.7674,.2778;-1.2144,19.1795,.3117;.0219,19.8735,.2199;2.4733,17.0262,.2246;1.2669,17.7697,.1485;1.2639,19.1532,.245;2.5042,19.866,.2594;4.9028,17.0047,.3148;3.7035,17.7294,.3549;3.7182,19.158,.307;4.9455,19.8779,.2022;7.3992,16.9785,-.0875;6.1218,17.7307,-.0115;6.1631,19.1775,.1623;7.3845,19.8536,.0944;9.8495,17.0293,.0026;8.6437,17.7323,.0751;8.6302,19.1303,.0963;9.8603,19.8332,.1205;12.3045,16.9855,-.2927;11.0596,17.7186,-.0578;11.081,19.1205,.0679;12.3128,19.8479,.0993;14.791,17.0322,.231;13.5886,17.7424,-.1834;13.5455,19.1804,.037;14.7577,19.8774,.0352;17.2247,17.0431,.4358;15.9983,17.7478,.3295;16.0064,19.1628,.1329;17.2189,19.8407,.0826;19.6874,17.0495,.3373;18.4542,17.7564,.4257;18.4482,19.168,.2982;19.6753,19.8888,.2389;-.1284,16.5254,-1.482;6.6808,17.3081,-1.3071;13.0516,17.3467,-1.4867;1.3912,14.1251,-1.577;10.418,15.0949,-1.3974;16.5889,13.2322,-1.3073;1.1573,9.7756,-1.3556;6.9011,8.8853,-1.5744;13.5147,9.8962,-1.474;4.1123,8.7478,-1.5449;10.4337,8.7206,-1.4841;17.8865,6.7646,-1.2977;-1.7671,2.6173,-1.5611;5.498,2.6361,-1.5144;13.9495,2.6365,-1.3442;1.2923,1.4831,-1.4263;8.7721,1.5214,-1.403;16.591,.2543,-1.5961;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5963251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7644507</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0214452</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6462052</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5823489</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0645183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5936598</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6896965</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0341460</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5946000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6257313</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0349851</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5945018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5946510</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314760</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5942638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5925732</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5942051</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5928455</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303807</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5941657</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5931878</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5941972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5935930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303582</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.593612</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.232178648208e-2 -5.346748862621e-3 1.358056831653e-2 -1.203840099449e-3 2.857292494103e-2 -2.590508293788e-2 -3.278973317417e-2 2.281378582496e-2 2.677530790583e-6 -2.068170765206e-2 -5.100813248313e-2 -1.187187290560e-2 -1.542220759855e-2 -9.273949197044e-3 5.014024459266e-3 1.066362086695e-2 4.999480396687e-3 1.313285473256e-2 1.481098913471e-2 -1.408658433459e-4 -3.134509470498e-2 -3.068643729826e-3 -1.621795834156e-2 -3.004547738995e-2 1.127878457412e-2 3.017462225704e-2 2.550471113904e-2 7.088095340568e-5 -1.957803123447e-2 -3.788241053589e-3 -2.181638039917e-2 -6.701489738884e-4 -5.141636627497e-3 4.094830369984e-2 8.692044436982e-4 -3.678422509469e-2 -1.494861758883e-2 6.822555262378e-3 9.096780996343e-3 -1.732849337121e-2 7.161132190476e-3 4.936576214086e-3 1.568007143498e-2 -2.823726856339e-2 -1.831579177263e-3 7.657317794122e-3 -1.967219289524e-2 3.278152588389e-2 -3.324501736003e-2 -2.271248173973e-2 
-3.490118231029e-3 2.458203020089e-2 -1.532506536420e-3 -9.567057664947e-3 6.598299745149e-3 8.918915408309e-3 -7.585453596741e-3 -4.702214889748e-2 1.327915927644e-2 5.087201397445e-3 1.082522904668e-2 -1.268702456774e-3 2.986930518403e-2 -1.226619707546e-2 -8.729568726340e-3 -8.774097757837e-4 2.985580586842e-2 1.762769830488e-2 -1.154343125399e-3 -3.377873998740e-2 -3.772007922127e-3 -1.356674245786e-2 1.859071841521e-2 8.609625704161e-3 1.765240158927e-2 -1.256956301029e-2 -1.671518288727e-2 -1.057593468638e-2 2.277199599054e-2 2.405292628919e-2 -1.205453945279e-2 2.918249156846e-3 -2.981607620552e-2 -1.299607630111e-2 1.295972263454e-2 -1.047698581778e-2 -1.011110120961e-3 -7.574024461997e-2 -3.259349622556e-2 2.807105857552e-2 -7.915187934430e-3 5.630213566616e-2 -1.231514055671e-2 1.893151966917e-3 -3.848433797584e-2 -5.709514950741e-3 -1.731999966005e-2 -1.514497697544e-2 -1.296559855243e-2 1.829018490198e-2 -4.306551386554e-2 -8.264067820820e-3 1.394002483376e-2 6.496607591906e-2 8.849091743408e-3 
6.546032146635e-3 -2.430296813436e-2 1.233769429558e-2 4.848314187402e-3 7.359241940108e-3 2.347298043885e-3 -1.860318087255e-2 6.322234165365e-3 -3.781622829390e-3 -1.530101358346e-2 -2.360697163321e-2 -2.991392101677e-4 4.782042190566e-3 2.621780102932e-2 1.210486928332e-2 1.612498975980e-2 1.011098064845e-2 6.667385230664e-3 2.459998164299e-2 -2.793898220239e-2 -8.214502575225e-3 2.799036302440e-2 -1.084613427558e-2 -1.997644769830e-2 2.030002463928e-2 4.052778161983e-2 1.590253457682e-2 -1.226743564629e-2 -2.556550120472e-4 -3.297306195701e-2 -1.592519283467e-2 8.600124557752e-3 2.117515636473e-2 -1.370760856377e-2 1.360159065044e-2 4.963643080436e-3 -1.016533737329e-2 -1.941432113289e-3 1.995917494531e-2 3.835191158101e-3 6.887395229916e-4 2.996712293533e-3 8.444930558243e-3 1.663649744644e-2 -2.428689384357e-2 -3.781803918082e-3 -9.905091372099e-4 -2.594086547388e-3 8.909252386928e-4 -3.348942139993e-2 1.268165540929e-2 -3.978193542223e-2 1.879962778466e-2 -1.499000490204e-2 -7.631643165949e-4 
1.971935658530e-2 1.020967648794e-2 2.169003362032e-3 2.217918882164e-2 1.268990982070e-2 1.068960125039e-2 -2.939850116341e-2 -4.963279421397e-3 1.889197085512e-2 2.510654078345e-2 -1.608816126826e-2 -2.454347773200e-2 1.439173004300e-3 -2.019342736109e-2 2.217821147960e-2 1.475531419229e-2 -1.564449182626e-2 -3.297087187216e-3 -1.046934898049e-2 9.035647949675e-3 7.586149815265e-3 1.813073182031e-3 -3.907219187813e-2 -2.292079933972e-3 -2.078463307821e-2 -3.236857897240e-2 1.829340558288e-2 1.182673164940e-2 -1.837997001522e-2 -2.714765004229e-2 -1.835601182833e-2 3.564803354425e-2 -1.007293490288e-2 1.265584460167e-2 3.084772814837e-2 -3.326569077199e-2 -1.665649395186e-2 -1.355141834658e-2 7.918827652693e-4 9.171826626187e-3 1.775172120168e-2 2.682673981102e-2 -1.376681819908e-2 -8.327240282383e-3 -1.683863467497e-2 7.271180534104e-3 9.239818336314e-3 4.786307263768e-2 1.426944882207e-2 -6.559971048209e-3 -2.716816031536e-2 1.022053515040e-2 -1.004753224841e-2 2.690549547147e-2 1.346198123584e-2 
8.903716142465e-4 -7.400487111131e-3 -1.386143145490e-3 -5.243171457534e-3 -3.951035148003e-2 1.429003928023e-2 -4.668905506629e-3 2.919085748101e-2 1.562760036202e-3 -4.414652384319e-3 2.092219527229e-2 1.898964850595e-2 2.122355949751e-3 -6.362569113222e-3 -5.991170322326e-2 3.227742169822e-2 5.846831529933e-4 -1.549128437136e-2 1.697911349945e-3 -1.939507633442e-2 3.177269145537e-2 1.193571408147e-3 1.255252323281e-2 1.668608046338e-2 1.683718851038e-3 5.194033968998e-3 -4.698710577700e-2 9.555559577395e-3 -1.027011154051e-2 1.658470231269e-2 -2.385782044841e-3 -1.754460287611e-2 -2.428339374117e-2 -1.111621049321e-2 1.125380202846e-2 2.223542376224e-2 -2.188761587421e-2 -6.142480378353e-4 3.032017370044e-3 7.628264595916e-3 -1.227362081627e-2 -2.527006090875e-3 -1.791870663089e-2 3.041249960312e-2 -1.429158238767e-2 -2.345561302521e-3 -1.393843907908e-2 2.024298035505e-2 -2.807501822615e-2 -9.599122610878e-3 3.093548325091e-3 1.021536474755e-2 2.876966123603e-2 2.095069161337e-2 1.701133851593e-2 
-2.899155012472e-2 2.894807005709e-2 -2.473818610929e-2 1.370372747273e-3 2.164675681952e-2 -9.302635684853e-3 -4.247931247346e-3 7.983442181718e-3 -1.911425348222e-3 1.053040539848e-3 1.494742406509e-3 3.281909249867e-2 4.456205761571e-2 -1.853190936946e-2 -2.109479724872e-2 5.542552304636e-3 1.792191358408e-2 -1.117569291365e-3 2.133612192783e-2 4.170760826617e-3 5.515449131014e-2 -2.973642397448e-3 1.930475399252e-2 1.645397925208e-2 1.524272224765e-2 2.821533235291e-2 -1.805533612788e-2 -1.503153982108e-2 1.488448036377e-2 -2.024546157361e-2 -1.808426850690e-2 -1.920375712020e-2 1.643230792124e-2 1.408965998269e-2 -2.960260132303e-2 1.526635141583e-2 2.960574425980e-2 7.186013761864e-3 8.931432465791e-3 1.743948711000e-3 9.091381560784e-3 1.154571311292e-2 4.181606620376e-3 -1.924420533727e-2 -6.989011792376e-4 -3.085415851795e-3 2.195028265340e-2 2.111146688784e-3 -2.991750100969e-2 1.736374333707e-2 4.241012081690e-3 5.043088950155e-2 1.103054476700e-2 -3.463056777660e-3 -2.643178363023e-2 
1.904663748958e-2 -1.136675384807e-2 5.428325476375e-2 1.275971612919e-2 1.256707659958e-2 -1.188128769565e-2 1.720279542641e-2 2.550492545899e-2 -7.453664017860e-3 -1.107624029468e-2 3.794684808290e-3 -5.534352056758e-3 -5.274887557100e-3 -8.235959414028e-3 8.407243624050e-3 -3.965324957934e-2 8.732678276868e-3 2.328103720202e-2 1.253831833366e-2 1.753788932409e-2 -1.947492381474e-2 7.470902160756e-3 2.909763422919e-3 5.062004782946e-3 -4.557795220063e-2 -1.829190698569e-2 -7.663715906286e-3 4.132737826717e-2 9.700416821361e-3 -5.684746581485e-3 -2.110239185568e-2 -5.648978757927e-3 -4.998477701239e-2 -2.915589955073e-3 1.369786662207e-2 1.219088031039e-2 -3.999090981285e-3 -3.375502858319e-2 9.947033579095e-3 -2.533266376940e-2 -3.181416898043e-2 -2.842127991834e-3 -7.633963402374e-3 -2.284740950110e-3 5.437186435926e-2 -4.389213819474e-2 2.190438535421e-2 3.287619967722e-2 1.049732742428e-2 7.237444492464e-3 1.152923070397e-2 -6.073149657275e-3 -6.276850601428e-3 -4.371497467004e-4 3.499440272415e-3 
-1.326906029719e-2 -2.096489746770e-2 1.181918252462e-2 7.132474988295e-3 2.516643455516e-2 -3.748739784239e-2 3.722372625592e-4 -7.483526545599e-2 4.793649648568e-3 6.058154197836e-3 -5.512468041701e-3 9.162353841510e-3 -2.343590271310e-3 7.482284282136e-3 3.026135381812e-3 1.322557396163e-2 1.179135602632e-2 -1.539194563521e-2 -2.330670168456e-2 -1.783461339169e-2 -1.374716779220e-2 -7.169844873454e-3 2.329737336355e-2 2.312538310576e-2 -1.755319238211e-2 -1.273248202039e-2 -6.458002452890e-3 1.315183791110e-2 -2.788985468051e-2 2.572182771881e-2 -6.963713077213e-3 -1.616521646959e-2 1.166217017697e-2 5.064897162331e-4 1.574723258895e-2 -2.293835463391e-2 9.643679822816e-3 -1.164778660376e-2 -2.801798337351e-2 -2.279117198457e-3 -9.909622809675e-3 6.629027383433e-3 3.377877586074e-2 -3.569536724784e-4 3.258237013902e-3 1.410996847426e-2 -8.658452848977e-3 3.111544357657e-2 2.317068589445e-2 4.952536804298e-2 -9.666206122765e-3 1.623374383316e-2 -4.687202499844e-2 2.004714372989e-3 -1.908013063832e-3 
2.341938353350e-2 4.066676772086e-2 1.812618203711e-2 -3.964378500939e-2 -2.057177154042e-2 6.778611939858e-3 7.495815801430e-3 9.306651805766e-3 2.001118916874e-2 8.081215073205e-4 1.682779861145e-2 -8.674610724736e-3 2.992363594856e-2 3.057078806582e-2 9.124496510648e-3 1.636042174688e-2 -4.838188550500e-2 -5.658386932509e-3 1.628790182028e-2 2.121739657744e-2 -1.264984770700e-2 4.531891476388e-3 1.204332481693e-2 1.109388946465e-3 2.330847320115e-3 2.768400482434e-2 -6.882131708175e-3 -4.672559013125e-3 -2.487848965316e-4 4.827664294016e-3 1.613112783890e-2 -6.779911527157e-3 -1.377116525162e-2 6.951393532413e-3 8.973606472979e-3 3.510826740646e-3 3.013179723999e-3 2.405911817815e-2 -7.722881746807e-3 2.432876856037e-2 -1.432391297919e-2 1.430589388992e-2 -5.112980863946e-2 -2.769810945034e-2 1.428351115077e-2 -8.944563176700e-3 1.583044925397e-2 2.745168471081e-2 -1.704462696698e-2 -2.513239774335e-2 -2.111738786886e-2 1.387235467938e-2 4.176049734684e-2 -7.614630272475e-3 1.780955149181e-2 
1.617806714739e-2 1.190407500865e-2 1.100541553093e-2 -1.335265635922e-2 2.757693938623e-2 1.207910910823e-2 -3.195925320110e-2 3.414151270247e-2 3.108799935094e-2 2.767339704765e-2 2.027351812432e-2 -5.837305698545e-3 -1.269988741739e-4 2.440695860161e-2 -4.713310921095e-3 -1.418794345972e-2 -1.248301928199e-2 -1.407565866533e-2 -2.282774233026e-2 -5.016694344583e-3 2.838024659213e-3 1.083345886895e-2 -5.000990672231e-3 -1.489084602910e-2 -2.574845412096e-2 1.668139939510e-2 2.471029086997e-2 1.500758761104e-3 -6.209972651285e-3 1.920366605955e-2 -1.221024915434e-3 -2.042401683961e-2 -7.624890837824e-3 1.835890313697e-2 -2.693156883402e-2 -4.460960271140e-2 -1.056277832026e-2 8.491828447430e-3 -6.302265010125e-2 -1.499673154216e-2 5.122155714685e-3 1.673306332859e-2 4.589944536488e-2 -1.582185812600e-2 -2.131534642854e-2 -2.349184161253e-2 -1.646971198473e-2 7.865233306749e-3 7.195468202270e-3 -1.947256925741e-2 2.823452433759e-2 7.793952929325e-3 3.186796130971e-2 -2.610744326723e-2 -2.991704009943e-2 
-3.960936654033e-2 -8.019392813722e-3 -1.129208400957e-2 -2.630701361014e-2 -4.663797599600e-3 2.900305485930e-2 -3.125647553161e-3 1.448174487397e-2 2.249533824987e-2 3.026460611007e-2 2.355616798364e-2 -1.146119471399e-2 -1.036168574612e-3 -1.077078249433e-2 -1.307593753941e-2 -1.532444214399e-2 -1.251425096385e-2 -2.875696094268e-2 -9.214650765947e-3 3.147994485968e-2 -6.239931976576e-3 -2.039519597395e-2 -1.009175040845e-2 -1.909923846264e-3 -2.298867423861e-2 -3.850217196033e-3 -1.054263638719e-2 2.431028344637e-2 -7.606137084395e-3 9.812681038175e-3 3.771420923284e-3 -1.670939008921e-3 -9.099182973700e-3 -1.734625198946e-5 3.782621839123e-2 -5.221581538597e-3 2.725594018214e-2 9.162880144101e-3 -3.399788292309e-3 9.151337880523e-3 5.096603997325e-4 4.494084165308e-3 -7.637202361969e-3 -1.796359153594e-2 9.650263038243e-4 3.027903572797e-2 1.940641793364e-3 9.943068461917e-4 -3.735934909833e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">3.336123385814e-2 5.986830270394e-2 2.612256231962e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.574024461997e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.024562970367e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.574024461997e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016747838048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947693331655e-1 5.089922974004e-1 4.628440439865e-1 7.536345746997e-1 4.550824292008e-1 5.029732003532e-1 1.858565463836e-1 4.886943420987e-1 4.908545031236e-2 3.230294321959e-2 5.798643431057e-3 3.098649110302e-2 4.572754269405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021820439791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013160974199e-1 5.044539762995e-1 4.682722244903e-1 7.623408774119e-1 4.571867244639e-1 4.735239671631e-1 1.833781854973e-1 5.088769399828e-1 4.626705665682e-2 2.659104455520e-2 5.575336481367e-3 3.517665717102e-2 4.886135219738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988047634971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897310547978e-1 5.859790166615e-1 3.925435069917e-1 5.778965654086e-1 4.018214993406e-1 5.366165311195e-1 3.055959098148e-1 5.093351609497e-1 4.935507671800e-2 6.432880570194e-2 6.271099738160e-2 5.638962353746e-2 5.574388654779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034064693716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149808810376e-1 4.991331439077e-1 4.681840080239e-1 7.547706055607e-1 4.927956262406e-1 4.958438102468e-1 1.934405450802e-1 4.555132743002e-1 4.815795225360e-2 2.889121835512e-2 1.207233952851e-2 2.552662112089e-2 4.475466805973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013245604108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949970381855e-1 5.092422341998e-1 4.523605058055e-1 7.588595800631e-1 4.591126028710e-1 5.048433566127e-1 1.861990489212e-1 4.869709611186e-1 4.772264119493e-2 3.118627117199e-2 5.979689181386e-3 2.918732118039e-2 4.658435360238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996198900911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985412758267e-1 5.820964408225e-1 3.977444377216e-1 5.950101818241e-1 3.965114166563e-1 4.918554199250e-1 2.927216242718e-1 5.560741024154e-1 5.700118123855e-2 5.738138671184e-2 5.924873614522e-2 6.219167409170e-2 4.982102326076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981930664044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973616393843e-1 5.845350500711e-1 3.988577820323e-1 5.803811267717e-1 3.875783607686e-1 5.013802714191e-1 2.865778607911e-1 5.639593052494e-1 5.280601384136e-2 4.900323671264e-2 6.544946297250e-2 6.421795812696e-2 4.982259590285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018311710559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898656081028e-1 5.109006468335e-1 4.584667167064e-1 7.617238009101e-1 4.618370244886e-1 4.964548822202e-1 1.901428186775e-1 4.849528451320e-1 4.772898844120e-2 3.186005184630e-2 6.899086796943e-3 3.053260926188e-2 4.694663114189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989037960399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794993341015e-1 5.180536392346e-1 4.552334934789e-1 7.507350185485e-1 4.335395187091e-1 4.977599495238e-1 1.810498819277e-1 5.106017459628e-1 4.720034910043e-2 3.093160774200e-2 3.729409352516e-3 3.404360408240e-2 4.666040863426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998293324396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755589383326e-1 5.206203797695e-1 4.428743137999e-1 7.518431078650e-1 4.521789376940e-1 5.044412855524e-1 1.802313170069e-1 5.025860116149e-1 4.667724877635e-2 3.513285652904e-2 3.341346618510e-3 3.425440642587e-2 4.855317441138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008297292092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942025595624e-1 5.104758445487e-1 4.289112160154e-1 7.443921298403e-1 4.728818423338e-1 5.162595319698e-1 1.907710469132e-1 4.844425707267e-1 4.641260888138e-2 3.488613543197e-2 7.029732625670e-3 2.850036618570e-2 4.913170705714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972995378798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922773307137e-1 5.848146786057e-1 4.042965430904e-1 5.653864943898e-1 3.870112680800e-1 5.418384573472e-1 2.982580268669e-1 5.217592089580e-1 4.900521096602e-2 5.738221342704e-2 6.944777578127e-2 5.117001388307e-2 5.034815668855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019609289589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978250001203e-1 5.063845529559e-1 4.620523659902e-1 7.689733587506e-1 4.521718748787e-1 4.990911959934e-1 1.794177417627e-1 4.918934476559e-1 4.835320680970e-2 3.195041854464e-2 4.176764310196e-3 3.046621509471e-2 4.685314672231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019260176673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004526477693e-1 5.053173059378e-1 4.668934333546e-1 7.589374667374e-1 4.612795181285e-1 4.738321031757e-1 1.837194342915e-1 5.070940371245e-1 4.519359867292e-2 2.712271653458e-2 5.188351750595e-3 3.554807265470e-2 4.868149054143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996302014500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918736452401e-1 5.829821408756e-1 3.950589606157e-1 5.979486062494e-1 4.062462331637e-1 5.327499577915e-1 3.020264257404e-1 4.986614457847e-1 5.108265122444e-2 6.266629457589e-2 5.771817480071e-2 5.963362843461e-2 5.765385000365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033276346733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154057733860e-1 4.984928806177e-1 4.664296698081e-1 7.576138013378e-1 4.767754977291e-1 4.968602829257e-1 1.951290101719e-1 4.661992684623e-1 4.798664294464e-2 2.977845667825e-2 1.062348973631e-2 2.582967356846e-2 4.615189936631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012695745104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953803462084e-1 5.098743577200e-1 4.538562607413e-1 7.554724245713e-1 4.671864063190e-1 5.053645454367e-1 1.841373657781e-1 4.803383480902e-1 4.730851790741e-2 3.297085542758e-2 5.747141326793e-3 2.843938564252e-2 4.661978993506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992131567969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961122021557e-1 5.834543712395e-1 3.881944283068e-1 6.012822937192e-1 3.963374161846e-1 4.977795709195e-1 2.911232651270e-1 5.532858051170e-1 5.833646489072e-2 5.892270520482e-2 5.638795311941e-2 6.061049329448e-2 5.030459869019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978315669865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958368322914e-1 5.844451676970e-1 4.095687613771e-1 5.636317735451e-1 3.934434371091e-1 4.977505257684e-1 2.968773246861e-1 5.571352860674e-1 5.107081638071e-2 4.663661648913e-2 6.911505170334e-2 6.440940181527e-2 4.839467493449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013039810977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913941252020e-1 5.106027507637e-1 4.625949617899e-1 7.468514672106e-1 4.673448142685e-1 4.964836962461e-1 1.984237856209e-1 4.777626572849e-1 4.758258184074e-2 3.060082501835e-2 8.521226731100e-3 2.915317246560e-2 4.572374653426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997825430746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790283862220e-1 5.183156502484e-1 4.477345545492e-1 7.603714069017e-1 4.439029939127e-1 5.063399768890e-1 1.744107713795e-1 5.035890086661e-1 4.801082862714e-2 3.236915137777e-2 2.017586395116e-3 3.482406488327e-2 4.691105069402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000139422290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825773255779e-1 5.162865036711e-1 4.454823253434e-1 7.543312441199e-1 4.512748963013e-1 4.987943100540e-1 1.802798681800e-1 5.054036196208e-1 4.557628498982e-2 3.326768763877e-2 3.330148654096e-3 3.482192042497e-2 4.871328771432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994207159162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787342982595e-1 5.192971716820e-1 4.393826365565e-1 7.477019838536e-1 4.482322752104e-1 5.042002350654e-1 1.814265489714e-1 5.078935819671e-1 4.546117949344e-2 3.301558606701e-2 3.213960467626e-3 3.554390346114e-2 5.010379810678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016764484957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947827834320e-1 5.099265366308e-1 4.546317800896e-1 7.554387778541e-1 4.897869608547e-1 5.003647133411e-1 1.878693266771e-1 4.641446899578e-1 4.662475294317e-2 3.182283324819e-2 8.314986354794e-3 2.683505223606e-2 4.622129133742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010497719146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972107912543e-1 5.084357895932e-1 4.512474156808e-1 7.398442850815e-1 4.702970377280e-1 5.020473590194e-1 1.932876984574e-1 4.855280512715e-1 4.677530367215e-2 3.405265015367e-2 7.007066127155e-3 2.759289116355e-2 4.717137994351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024177139357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983632234407e-1 5.056499169826e-1 4.643765959600e-1 7.751257723481e-1 4.544826026099e-1 4.789006000947e-1 1.773196981590e-1 5.077692592882e-1 4.665243414802e-2 2.664299137978e-2 4.661421826782e-3 3.508117827578e-2 4.915144484370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984664920658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923585836543e-1 5.884201258842e-1 3.833811775459e-1 5.633672599443e-1 4.224028811160e-1 5.447773373313e-1 2.984535431968e-1 5.091818295753e-1 4.718392325198e-2 6.426767769869e-2 6.736616343019e-2 5.029029921674e-2 5.321411881236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972870999280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892289508629e-1 5.895407334680e-1 4.014124433668e-1 5.924520416887e-1 3.658018283837e-1 5.419243863384e-1 2.837365590557e-1 5.297456169355e-1 5.234646147714e-2 5.368742916678e-2 5.499096273211e-2 6.555020232688e-2 5.245338347712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982671161397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990353001168e-1 5.804448825983e-1 4.017349483562e-1 5.823962170836e-1 4.012991926001e-1 5.360862338544e-1 2.962664895413e-1 5.077072729591e-1 4.981370569445e-2 5.740568956094e-2 6.538880718058e-2 5.374435506729e-2 5.134806678359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992970655559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937915241871e-1 5.815292640821e-1 3.982135796955e-1 5.903171474081e-1 4.033668219172e-1 5.328892965975e-1 3.011842820094e-1 5.060445409077e-1 5.070917007673e-2 6.443004267229e-2 5.988390375988e-2 5.544468223773e-2 5.516640000806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033575887297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160741487960e-1 4.969459490612e-1 4.641370701951e-1 7.798172069177e-1 4.634229577267e-1 4.767360753562e-1 1.745558745282e-1 5.017333332984e-1 4.706085908688e-2 2.678827325213e-2 6.029899314599e-3 3.194096904356e-2 4.833327072017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000548120052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764347215856e-1 5.175295089146e-1 4.464585495486e-1 7.541532647512e-1 4.464735242424e-1 4.984958059793e-1 1.827924681592e-1 5.091121806018e-1 4.638990420900e-2 3.410660095396e-2 2.486447911877e-3 3.780315043210e-2 4.831199276213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994466983448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791899057168e-1 5.173753923542e-1 4.561130429877e-1 7.481200566379e-1 4.371543848611e-1 4.951793696407e-1 1.843885301741e-1 5.107066333978e-1 4.703442014717e-2 3.238148602071e-2 4.038580903912e-3 3.587098956321e-2 4.691419104256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012479728231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922208020864e-1 5.104290539486e-1 4.397286442283e-1 7.557840161323e-1 4.704589888577e-1 5.168218497579e-1 1.851120684942e-1 4.783434246584e-1 4.967393820403e-2 3.508776386126e-2 5.384002882947e-3 2.759899474011e-2 4.583618037868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009867807035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968584736534e-1 5.082718317342e-1 4.429839654905e-1 7.586646214732e-1 4.624517420437e-1 5.145622985677e-1 1.807016579106e-1 4.828113726785e-1 4.989677741451e-2 3.367728082039e-2 4.822516780934e-3 2.867377746488e-2 4.549149100297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973706216150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899491643769e-1 5.865325881695e-1 4.009325892339e-1 5.775842795485e-1 3.819157337418e-1 5.390512137080e-1 2.952490850279e-1 5.245898519902e-1 5.083077080255e-2 5.691868425920e-2 6.360793774500e-2 5.533957250290e-2 5.120474504353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995737384774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805409986272e-1 5.161610350819e-1 4.599126462109e-1 7.508801934608e-1 4.463101500501e-1 4.945788343045e-1 1.871398434257e-1 4.949758554299e-1 4.822623179944e-2 3.464185924349e-2 4.566142279504e-3 3.248860330310e-2 4.531499155775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997327883191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829446741046e-1 5.152741699123e-1 4.485886199999e-1 7.589381897180e-1 4.542695343363e-1 4.946839223405e-1 1.804818948249e-1 4.991982287702e-1 4.639327407707e-2 3.188811531322e-2 4.250433388796e-3 3.358602748860e-2 4.683079891705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000369679225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795730083374e-1 5.180132933473e-1 4.488403789583e-1 7.597598518902e-1 4.576661866639e-1 4.985320816796e-1 1.762353983997e-1 4.969268343657e-1 4.635372020089e-2 3.424288161496e-2 2.680510628365e-3 3.368124224760e-2 4.786429089104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996215540310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823194769991e-1 5.168756161922e-1 4.547024479602e-1 7.622582264141e-1 4.423520358768e-1 4.974639696039e-1 1.730690894494e-1 5.030396425542e-1 4.765753731283e-2 3.505077739581e-2 1.966966223810e-3 3.285643551603e-2 4.660331881151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000694762210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832491631730e-1 5.146971438512e-1 4.512378265886e-1 7.668608536448e-1 4.475472272186e-1 4.938327484968e-1 1.744878170375e-1 5.039996313468e-1 4.604991708115e-2 3.469962970422e-2 2.834388761402e-3 3.346754572455e-2 4.773086958167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998116163006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868414097836e-1 5.140012590506e-1 4.509847197582e-1 7.657949975384e-1 4.527687341281e-1 5.045925217935e-1 1.672848857726e-1 4.922643388552e-1 4.850153034725e-2 3.536987396304e-2 2.461303982518e-3 3.220708854010e-2 4.504349949233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000989103020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.865638904101e-1 5.136961762506e-1 4.483750106109e-1 7.702839037755e-1 4.547916931778e-1 5.052579172029e-1 1.681625336945e-1 4.907716431897e-1 4.849895579623e-2 3.558453030173e-2 1.997920577131e-3 3.174934886555e-2 4.525557916767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992153082834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803302614918e-1 5.167129789421e-1 4.528713889945e-1 7.477486898598e-1 4.458060683757e-1 5.015245271636e-1 1.876821519516e-1 4.946209793532e-1 4.875706050759e-2 3.534517652339e-2 3.678997092456e-3 3.154653715253e-2 4.552826542537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013634161217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912755391896e-1 5.104412608039e-1 4.804380479562e-1 7.449234810799e-1 4.405862949887e-1 4.643148110044e-1 1.974597271233e-1 5.220903660155e-1 4.557923483162e-2 2.478338790918e-2 7.874864040991e-3 3.568134594214e-2 4.818580033127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999601236390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783244649804e-1 5.180135491223e-1 4.458221961183e-1 7.605312625543e-1 4.465330433103e-1 5.024815859774e-1 1.761246032942e-1 5.054471436591e-1 4.725774396166e-2 3.342570738540e-2 2.269791298725e-3 3.584476356325e-2 4.752538116472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993135042742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808635389742e-1 5.182432866888e-1 4.491314446574e-1 7.454711568710e-1 4.481008741605e-1 4.987522639931e-1 1.838668775417e-1 5.046612618450e-1 4.694581834797e-2 3.271888506349e-2 4.374636589571e-3 3.278630400075e-2 4.721869400881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015508498369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000601419985e-1 5.047893215014e-1 4.936006637145e-1 7.396039926147e-1 4.488828323485e-1 4.526336584160e-1 2.014334818773e-1 5.133653913549e-1 4.507749143551e-2 2.472316177661e-2 9.458207021141e-3 3.470315550144e-2 4.717699880852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995255079773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764513460500e-1 5.188896443733e-1 4.492068918695e-1 7.429572482865e-1 4.420803376288e-1 5.051270398856e-1 1.910142092057e-1 5.024849709660e-1 4.849144088143e-2 3.534717269251e-2 4.539535244175e-3 3.281383185899e-2 4.585141083026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991576052148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757166043511e-1 5.216765020327e-1 4.409520511584e-1 7.495308299048e-1 4.424740139669e-1 5.057478194223e-1 1.783034280803e-1 5.121097632771e-1 4.774501898829e-2 3.273507903398e-2 2.579888790581e-3 3.390207282246e-2 4.810298031902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998337688886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758621174175e-1 5.199493639202e-1 4.505239753805e-1 7.504097140984e-1 4.376883073829e-1 5.006114339341e-1 1.796718121211e-1 5.145399782652e-1 4.719012604442e-2 3.226343533850e-2 2.688558585156e-3 3.887283603250e-2 4.806603036547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025703505564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065816842964e-1 4.999147527786e-1 4.811789682243e-1 7.717212554620e-1 4.534230346150e-1 4.629257751401e-1 1.812654828599e-1 5.066748171805e-1 4.569830885281e-2 2.618566518666e-2 7.341567306215e-3 3.519989048737e-2 4.759230317364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996599691062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796132391064e-1 5.178777837181e-1 4.494125893021e-1 7.576079846075e-1 4.477365108549e-1 4.996376692176e-1 1.794220482692e-1 5.021847252676e-1 4.676768928172e-2 3.392217340476e-2 2.807417339188e-3 3.227857067897e-2 4.733129001368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995460406254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829436248061e-1 5.164274485289e-1 4.477041698577e-1 7.585527839472e-1 4.484750039655e-1 5.023686953510e-1 1.767861820660e-1 4.999085001660e-1 4.766922592810e-2 3.350861779342e-2 3.261709431795e-3 3.135538978126e-2 4.649905463062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003215057748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847569759221e-1 5.147461077310e-1 4.547630066832e-1 7.516564100741e-1 4.469056281205e-1 4.993847699462e-1 1.791892399382e-1 5.034494325525e-1 4.816005075727e-2 3.303704395725e-2 3.732327878020e-3 3.688821104884e-2 4.654585313858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022102340747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039770066148e-1 5.030070586585e-1 4.912411953630e-1 7.528975825174e-1 4.544538233024e-1 4.550662555977e-1 1.927800644814e-1 5.080221847315e-1 4.494840113877e-2 2.447304357754e-2 8.924804300603e-3 3.501768810722e-2 4.729323235656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994955588090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822134205626e-1 5.162792246000e-1 4.522644076105e-1 7.550607210154e-1 4.465872772487e-1 5.009676623770e-1 1.791242230054e-1 4.981979110594e-1 4.814284633698e-2 3.467073253054e-2 3.247850017622e-3 3.209151288646e-2 4.610779883995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995618899350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836348164977e-1 5.165557392901e-1 4.508583761565e-1 7.647504240750e-1 4.536786822296e-1 4.965585269794e-1 1.695726113350e-1 4.987801106179e-1 4.667479924295e-2 3.263091585256e-2 2.153470105628e-3 3.234575177433e-2 4.742467519318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993437289492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802859145237e-1 5.180144760265e-1 4.524091370295e-1 7.525321983251e-1 4.507819436509e-1 4.936637725295e-1 1.811615034023e-1 5.009986817139e-1 4.720297934408e-2 3.203007330292e-2 4.248743313710e-3 3.360610004577e-2 4.650176628408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995617390259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803162061691e-1 5.165189068878e-1 4.671597583812e-1 7.459370857146e-1 4.470197776243e-1 4.852372143665e-1 1.915694941132e-1 4.957793103271e-1 4.766379941757e-2 3.352155841411e-2 6.370415781498e-3 3.331491395520e-2 4.520894910687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012327274739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927540087274e-1 5.098427767367e-1 4.808165554144e-1 7.532241633378e-1 4.516240997040e-1 4.615126692081e-1 1.904892420331e-1 5.115654260665e-1 4.494887429044e-2 2.560551733581e-2 7.912886967583e-3 3.408574227107e-2 4.794531264659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995894907329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810504851020e-1 5.172056624113e-1 4.470828019575e-1 7.519138725705e-1 4.539547416819e-1 5.040690718216e-1 1.801554362740e-1 4.957382354394e-1 4.773156188340e-2 3.443993523211e-2 3.534206538864e-3 3.307732442249e-2 4.594157199337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997443250330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819328819295e-1 5.167182914738e-1 4.475918122006e-1 7.685229431916e-1 4.521702105609e-1 5.027026340022e-1 1.701179991802e-1 4.958182903561e-1 4.832950353929e-2 3.357161263815e-2 2.228403974159e-3 3.156346032313e-2 4.617520695996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001076074458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780411652012e-1 5.185083595149e-1 4.565113519312e-1 7.531932139917e-1 4.490960654176e-1 4.904454124758e-1 1.849295384791e-1 5.033242929211e-1 4.587081393137e-2 3.500327903764e-2 4.385629395783e-3 3.406532383625e-2 4.770162832433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003237825840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835317114678e-1 5.151835035127e-1 4.507792754504e-1 7.569791579649e-1 4.542897212749e-1 4.944353897332e-1 1.790533850594e-1 5.019643489982e-1 4.628950545877e-2 3.318100793980e-2 3.657284127652e-3 3.628001479784e-2 4.761352005488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994707967770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772536525262e-1 5.189934033603e-1 4.440060185978e-1 7.502147135823e-1 4.399017685310e-1 5.084801496936e-1 1.815486608297e-1 5.068212368185e-1 4.828945477202e-2 3.440319833406e-2 2.930386241167e-3 3.519500450531e-2 4.667031997809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017689172863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968147050446e-1 5.077662982701e-1 4.388558994377e-1 7.606349177035e-1 4.720655523169e-1 5.133825393873e-1 1.855031622827e-1 4.802271789712e-1 4.829879814219e-2 3.434679584901e-2 5.430895431406e-3 2.709361771087e-2 4.726881231558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985319182715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880474953043e-1 5.876252216055e-1 3.862474910549e-1 5.861023234544e-1 3.900299467717e-1 5.494146898210e-1 2.948758076710e-1 5.194029555261e-1 5.187280018648e-2 6.017387823289e-2 6.032602081421e-2 5.709919677126e-2 5.410135550092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018109666829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938496244271e-1 5.089260356126e-1 4.847216022188e-1 7.462595438245e-1 4.488369222934e-1 4.618331505367e-1 1.968923840236e-1 5.123492221345e-1 4.528520854946e-2 2.462870734346e-2 8.307011434934e-3 3.852043122811e-2 4.769982320215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013411167850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894808768082e-1 5.136713558361e-1 4.704255431157e-1 7.649502005925e-1 4.342232354795e-1 4.758968415210e-1 1.726077417786e-1 5.265664586764e-1 4.693982569800e-2 2.601701792057e-2 4.127786991783e-3 3.890904682903e-2 4.959523660228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977840191669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928473632142e-1 5.870330179150e-1 3.800097859947e-1 5.774955094168e-1 3.956461846056e-1 5.508042777703e-1 2.928337469358e-1 5.212138807010e-1 5.019970690096e-2 6.063805803686e-2 6.475200561901e-2 5.148006300246e-2 5.288659155666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015942377374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955293892075e-1 5.076183604088e-1 4.443790093373e-1 7.563689849951e-1 4.786846516305e-1 5.077944823210e-1 1.910531942924e-1 4.739416575478e-1 4.680918290222e-2 3.393658456812e-2 6.931719483030e-3 2.602973013834e-2 4.686543054219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012325768461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923179407833e-1 5.090021257754e-1 4.620261065676e-1 7.601834501993e-1 4.576918072611e-1 4.972504740660e-1 1.873331551851e-1 4.851012100611e-1 4.843804548043e-2 3.102656547027e-2 7.410188525799e-3 2.886908815432e-2 4.567561093153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995069784024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778002932537e-1 5.192572652806e-1 4.405408841930e-1 7.524488518276e-1 4.528510195181e-1 5.036253490126e-1 1.774568361649e-1 5.059649804044e-1 4.601520789286e-2 3.324383202779e-2 2.788943279503e-3 3.405188478272e-2 4.902443638663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995537834595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792477419716e-1 5.178107909003e-1 4.407767406115e-1 7.551947254899e-1 4.576838460576e-1 5.029603549354e-1 1.783419288519e-1 5.000967154677e-1 4.569306135711e-2 3.332906541998e-2 3.602516222294e-3 3.257319616771e-2 4.822715114170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015446646595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996697594622e-1 5.076117310160e-1 4.626253321159e-1 7.525002805015e-1 4.581872766858e-1 5.083699720784e-1 1.832643534223e-1 4.805470502732e-1 4.978585890589e-2 3.512030764636e-2 5.328467069757e-3 2.742382451411e-2 4.501243290325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037664922200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.122263829073e-1 5.034743075242e-1 4.749576401989e-1 7.597318570349e-1 4.953783743862e-1 4.927387582040e-1 1.853392758639e-1 4.530325761282e-1 4.851151278012e-2 2.928080350535e-2 1.253045799926e-2 2.461592832496e-2 4.584704734306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974660543362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950586896654e-1 5.879995301274e-1 4.130248364855e-1 5.530012377757e-1 3.959007864182e-1 5.094546873005e-1 2.881771633133e-1 5.558767286447e-1 5.043073876641e-2 4.433932703746e-2 6.993488662102e-2 6.358291029556e-2 4.787902091127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996784308939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968902116836e-1 5.837681907770e-1 3.787820602530e-1 6.039255948705e-1 4.045699113051e-1 5.120445256272e-1 2.889990278160e-1 5.423587195279e-1 6.029622770124e-2 6.490819158352e-2 5.199164346440e-2 5.864576740514e-2 4.960423692452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024025997644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013925054699e-1 5.059107939115e-1 4.612233333881e-1 7.585701409394e-1 4.551471129126e-1 5.059837967468e-1 1.791556554037e-1 4.915885207990e-1 4.968023479303e-2 3.445797791823e-2 3.575066365157e-3 2.997783207413e-2 4.736302692235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990806227295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992962737974e-1 5.807055094979e-1 4.039019860920e-1 5.973878064827e-1 3.785260046958e-1 5.342690690978e-1 2.949898570936e-1 5.224755863140e-1 5.250333593746e-2 5.565348360028e-2 5.716755248844e-2 5.974571387177e-2 5.418404832600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979529034756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890298460689e-1 5.878533268789e-1 3.847612387397e-1 5.533641935928e-1 4.218367571495e-1 5.430947666937e-1 3.061173431097e-1 5.087902701446e-1 4.671376072073e-2 6.418448913392e-2 6.896759758679e-2 5.135586713008e-2 5.345957780636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020233782969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009798049854e-1 5.049793898044e-1 4.654398521120e-1 7.659328059501e-1 4.528359544074e-1 4.772545423123e-1 1.803019985281e-1 5.098825481123e-1 4.619277274841e-2 2.675889661222e-2 5.414001371351e-3 3.529563136375e-2 4.896558466138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994635617843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789549616362e-1 5.173264650801e-1 4.573744816197e-1 7.530514327999e-1 4.425734880518e-1 4.938393806223e-1 1.811889421058e-1 5.055741832147e-1 4.756192899239e-2 3.061506031246e-2 3.756916474673e-3 3.633464346539e-2 4.648373346787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978644332924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879453777138e-1 5.897613262921e-1 3.865117099280e-1 5.592420531742e-1 4.183277718435e-1 5.472778693600e-1 2.939828521266e-1 5.166912599389e-1 4.702144783836e-2 6.095506290705e-2 6.771978300976e-2 4.992954320133e-2 5.327827559086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997857065714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032422384008e-1 5.787845160506e-1 4.006770838640e-1 5.983709858447e-1 3.962805837669e-1 5.323232630700e-1 2.935861767298e-1 5.129995161177e-1 5.171955311438e-2 5.804381626869e-2 5.773198520164e-2 5.902105953917e-2 5.507628774593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018868515079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023420216505e-1 5.034986648921e-1 4.941906607491e-1 7.529718861646e-1 4.505605468091e-1 4.496919077528e-1 1.918317855347e-1 5.132808906196e-1 4.513714052448e-2 2.447680266418e-2 7.884365564780e-3 3.547699671123e-2 4.752484544245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995456872348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.859493864451e-1 5.151713806328e-1 4.527808175341e-1 7.531889355948e-1 4.501495551030e-1 4.936749783247e-1 1.789370110006e-1 5.030000244306e-1 4.671083148438e-2 3.162989760711e-2 3.825153523346e-3 3.350422561056e-2 4.693467505653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974224534198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.843832059691e-1 5.922485303227e-1 4.022327082740e-1 5.563842795194e-1 3.950020630416e-1 5.398510267283e-1 2.986837504010e-1 5.269308244104e-1 4.814772912543e-2 5.764174313340e-2 6.807707267451e-2 5.326080245193e-2 5.138079814582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027439822181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030094718387e-1 5.080544256350e-1 4.363737799716e-1 7.682047755470e-1 5.069343999361e-1 5.174514268476e-1 1.758563326440e-1 4.515510670697e-1 4.864297671075e-2 3.172903664088e-2 9.992715704436e-3 2.339050348869e-2 4.624891014688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995123193661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785070058719e-1 5.173913287961e-1 4.553659635481e-1 7.461976840402e-1 4.409538868798e-1 5.059746312509e-1 1.864493511481e-1 4.978547274382e-1 4.978633277161e-2 3.571436323675e-2 3.263694759217e-3 3.239828822030e-2 4.526593570005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990271451352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779132119960e-1 5.188586224647e-1 4.479297458386e-1 7.511105969027e-1 4.440978071357e-1 5.033896204530e-1 1.782201011830e-1 5.051760323011e-1 4.755897441918e-2 3.320396822642e-2 3.189903789598e-3 3.314926711385e-2 4.647359952773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034344540650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188610400372e-1 4.967193563898e-1 4.765250524325e-1 7.445538391882e-1 4.846282615905e-1 4.847292437911e-1 2.047950865664e-1 4.640370555398e-1 4.777392070142e-2 2.585145998309e-2 1.379091210298e-2 2.770974570650e-2 4.436956662000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984386588708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823076663846e-1 5.887814754217e-1 3.913328391961e-1 5.841233339320e-1 3.935704684264e-1 5.364059097288e-1 3.031155512377e-1 5.159739282703e-1 5.064842442190e-2 6.252492839315e-2 5.874779725936e-2 5.954584924741e-2 5.730841678881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022142140970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050306374220e-1 5.031759060812e-1 4.744867484026e-1 7.592448896957e-1 4.585197063654e-1 4.678286749471e-1 1.857509158706e-1 5.059088164667e-1 4.579621309681e-2 2.647009376825e-2 6.159457419337e-3 3.521773452411e-2 4.855234691020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017536446278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983878593041e-1 5.056622848387e-1 4.680440969378e-1 7.528710663946e-1 4.501290587760e-1 4.906911242099e-1 1.951104060564e-1 4.945641202645e-1 4.780354481222e-2 3.029820413150e-2 6.880808031330e-3 3.136860096773e-2 4.572527155315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010785307581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926365725065e-1 5.090999671563e-1 4.606399546218e-1 7.508488032823e-1 4.445610289551e-1 4.940937931865e-1 1.974295755856e-1 4.978291806215e-1 4.797873178927e-2 3.036291409628e-2 7.609077857885e-3 3.153335181640e-2 4.616235610593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994917064053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981154677944e-1 5.793297746941e-1 4.021586816972e-1 5.887435526337e-1 4.007338913465e-1 4.713704132235e-1 3.011045829948e-1 5.646014257247e-1 5.411625003635e-2 5.050817595677e-2 6.564198090399e-2 6.638549865273e-2 5.210736839418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996137335217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.079327782623e-1 5.753529158072e-1 4.021055605782e-1 5.999684842846e-1 4.077207734507e-1 4.686603636119e-1 2.958925238969e-1 5.541734313598e-1 5.513277708459e-2 5.239327402500e-2 6.214056575413e-2 6.379573600847e-2 5.086815109276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008674008977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934230484145e-1 5.088353162449e-1 4.594278995529e-1 7.526285420505e-1 4.442627076514e-1 4.956468166415e-1 1.952001086446e-1 4.952172905921e-1 4.847756574988e-2 3.200632767248e-2 6.523533087262e-3 3.122271199838e-2 4.580214067612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014049570887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892782632022e-1 5.128162084353e-1 4.667583086346e-1 7.542477724155e-1 4.437071405359e-1 4.795410666129e-1 1.849606012795e-1 5.204894506048e-1 4.599453388969e-2 2.619059723201e-2 5.395512258526e-3 3.568338174666e-2 4.898673403981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999303319405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770845738819e-1 5.195432101895e-1 4.324790913589e-1 7.574384497458e-1 4.502171711894e-1 5.109258441510e-1 1.790533655270e-1 5.051353442197e-1 4.718505715973e-2 3.421949651417e-2 2.792554634318e-3 3.484158992410e-2 4.838757090919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995210577893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757272175690e-1 5.205103613408e-1 4.463123816288e-1 7.531414430598e-1 4.447868010321e-1 4.998182030385e-1 1.805090538051e-1 5.072294165556e-1 4.668457874167e-2 3.377287522430e-2 3.357673690591e-3 3.486762664786e-2 4.849294555877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016886946729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965193689423e-1 5.073780717853e-1 4.653010661526e-1 7.621976189704e-1 4.458636185226e-1 4.799892616065e-1 1.819650615043e-1 5.160653032451e-1 4.597030177306e-2 2.674267386601e-2 5.057541516142e-3 3.504522179424e-2 4.879183705014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995025769864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766825862078e-1 5.201616561021e-1 4.469330527389e-1 7.530212911594e-1 4.441193376179e-1 5.073357416306e-1 1.776165823022e-1 5.042782487683e-1 4.828408392608e-2 3.408516575758e-2 2.439300705797e-3 3.323701066982e-2 4.683171227745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993639789232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758854612767e-1 5.197265771977e-1 4.469016550806e-1 7.512140413128e-1 4.384147995444e-1 5.031484234844e-1 1.804168030902e-1 5.129011021116e-1 4.753096330490e-2 3.329421432664e-2 2.889208023810e-3 3.381541433097e-2 4.750112614747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298087188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784945390237e-1 5.175384390265e-1 4.484164254693e-1 7.614631491033e-1 4.428823593571e-1 5.016455203662e-1 1.753505130300e-1 5.069926624368e-1 4.703725004743e-2 3.314934596177e-2 2.280545681397e-3 3.467862334808e-2 4.736871433643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998041387475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810253473534e-1 5.172059267049e-1 4.454440378796e-1 7.621272207796e-1 4.438815972048e-1 5.059980230638e-1 1.711480595236e-1 5.076500357684e-1 4.684307560208e-2 3.270403890695e-2 1.668132180094e-3 3.443231466063e-2 4.791357784728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020517644986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992309533916e-1 5.056708183094e-1 4.672311126433e-1 7.626694986215e-1 4.564535167885e-1 5.012918772516e-1 1.806097464415e-1 4.833574555018e-1 4.973201348203e-2 3.465721252629e-2 5.426045652118e-3 2.863524346975e-2 4.555215090689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993621223458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771303205624e-1 5.183382593878e-1 4.354916927735e-1 7.529642310396e-1 4.541710117745e-1 5.124334086583e-1 1.809570716418e-1 4.974950170050e-1 4.714220041204e-2 3.577997004847e-2 3.062333695451e-3 3.138149708950e-2 4.727420936941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017242569133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004864647211e-1 5.051749185412e-1 4.543934025438e-1 7.494040337115e-1 4.822628885934e-1 5.064734089460e-1 1.919120932324e-1 4.661244529007e-1 4.748601327884e-2 3.299798489980e-2 7.385480031159e-3 2.744192319582e-2 4.569950453765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996932596012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022383081319e-1 5.792298998843e-1 3.913592513276e-1 6.104080544309e-1 3.952723357381e-1 5.072484263033e-1 2.909791263907e-1 5.389620574630e-1 6.048187772999e-2 6.465322662020e-2 5.224026652960e-2 5.375361496565e-2 5.010615049679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015645543640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943401442980e-1 5.104257546616e-1 4.652925473905e-1 7.490573582870e-1 4.665835882476e-1 4.993607567867e-1 1.886835172062e-1 4.798994364970e-1 4.792431782247e-2 3.367149976515e-2 7.089141190989e-3 2.701087839849e-2 4.630660308793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983836034448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933068167530e-1 5.848267155170e-1 4.115697265903e-1 5.711068636964e-1 3.962246342205e-1 5.039018324350e-1 2.937392669475e-1 5.492433505215e-1 5.359474894055e-2 5.161461692121e-2 6.488942997855e-2 6.312156875545e-2 4.669646317040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996557988292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.055417630405e-1 5.776679092106e-1 4.088796559682e-1 5.953599737929e-1 3.974866096083e-1 5.046935108192e-1 2.914153546854e-1 5.369311612653e-1 5.683242888656e-2 5.880212205192e-2 5.855807573270e-2 5.638512120240e-2 4.800430202845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017469290495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012357673850e-1 5.039801161984e-1 4.609804230025e-1 7.489057845199e-1 4.865376306698e-1 4.994358122171e-1 1.947083377649e-1 4.614265523324e-1 4.701248103943e-2 3.208992390694e-2 8.615062113111e-3 2.738041164424e-2 4.516098770094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994373227149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834343769742e-1 5.163930095092e-1 4.513566026807e-1 7.581448888436e-1 4.452633295500e-1 4.999216795804e-1 1.739521685054e-1 5.053706579442e-1 4.710903612172e-2 3.135700817628e-2 2.731682421705e-3 3.223122611492e-2 4.710756072656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993074135206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790760609633e-1 5.179596349777e-1 4.379849038643e-1 7.517297665637e-1 4.508770359963e-1 5.069195412988e-1 1.815773665030e-1 5.032840078850e-1 4.604969406574e-2 3.298718679981e-2 3.295209712374e-3 3.276408894315e-2 4.856963763258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994632429120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813457725778e-1 5.177781724340e-1 4.417327411534e-1 7.520552994421e-1 4.546889350376e-1 5.037312236217e-1 1.782515157490e-1 5.012952764214e-1 4.574258025974e-2 3.331518335556e-2 3.426151026916e-3 3.259471456228e-2 4.867486347879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994596884025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792969521904e-1 5.180069128689e-1 4.492732873853e-1 7.552581737185e-1 4.430645185167e-1 5.061811809217e-1 1.769043127664e-1 5.022328101616e-1 4.813169977395e-2 3.370971544531e-2 2.696762164478e-3 3.326382362905e-2 4.657673448260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994550187603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840731394223e-1 5.158750350567e-1 4.505949354495e-1 7.620448212322e-1 4.473715884019e-1 4.966890143935e-1 1.716550505028e-1 5.051617761154e-1 4.650772366628e-2 3.214288839028e-2 2.276788617670e-3 3.249136372681e-2 4.766606262716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995493650328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818661660328e-1 5.169520193355e-1 4.459723334321e-1 7.612592920916e-1 4.494002298815e-1 5.057015429918e-1 1.716660751103e-1 5.018981008530e-1 4.746378868744e-2 3.233710976619e-2 1.757171925949e-3 3.207872728336e-2 4.714109293679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994901774152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804464492698e-1 5.169311852306e-1 4.486943442488e-1 7.572460361844e-1 4.470287955587e-1 5.027013796624e-1 1.773218974627e-1 5.012420565766e-1 4.768619687831e-2 3.283670175895e-2 2.527288739121e-3 3.363654834898e-2 4.660289423252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018822743316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993585598517e-1 5.069749379507e-1 4.782731409809e-1 7.565260402671e-1 4.509207689673e-1 4.672268536252e-1 1.843826395906e-1 5.131861603718e-1 4.542231821724e-2 2.531846709413e-2 5.740541624388e-3 3.654537083309e-2 4.894694394167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997042258377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790839848326e-1 5.181924886294e-1 4.444931117878e-1 7.558138335428e-1 4.484300702394e-1 5.060685064192e-1 1.781090455501e-1 5.023567139833e-1 4.810507681217e-2 3.354112427660e-2 2.690093497717e-3 3.358497403989e-2 4.657323476630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995223092520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817992937233e-1 5.167279110357e-1 4.495721646131e-1 7.580366119787e-1 4.438425524939e-1 5.023463820850e-1 1.758985240497e-1 5.031809085870e-1 4.798014230283e-2 3.364125563544e-2 2.590339674943e-3 3.303492217527e-2 4.657208416513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019608009467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999612215276e-1 5.064642991935e-1 4.533258125390e-1 7.577885216738e-1 4.832666537560e-1 4.995662354575e-1 1.851205846751e-1 4.728465973152e-1 4.705734113133e-2 3.337229619483e-2 6.249357916546e-3 2.775942512039e-2 4.682966296579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994161982219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985980181040e-1 5.830625290306e-1 3.916760652468e-1 5.881179545637e-1 4.105794353934e-1 5.365831438345e-1 2.922541288630e-1 5.099292471059e-1 4.918065146514e-2 6.305746138027e-2 5.973984801105e-2 5.612094921335e-2 5.526255000718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996965465823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754795731308e-1 5.198297999861e-1 4.493970026122e-1 7.573500121272e-1 4.440512808204e-1 4.987468997259e-1 1.803938807689e-1 5.053962971238e-1 4.753112988028e-2 3.397333044790e-2 2.436568233177e-3 3.519134618729e-2 4.718834477910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007935600429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886690326287e-1 5.139608914932e-1 4.722462335330e-1 7.534254772998e-1 4.410821113612e-1 4.694074055117e-1 1.843212940547e-1 5.230072712361e-1 4.579622860339e-2 2.530389333352e-2 6.017346946086e-3 3.557810475905e-2 4.912030966887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973888462550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938755974143e-1 5.873054052343e-1 3.983783725700e-1 5.778101803970e-1 3.850401315385e-1 5.443331354093e-1 2.834116901139e-1 5.260394738137e-1 5.042150803075e-2 5.589212508994e-2 6.258331657728e-2 5.758103654471e-2 5.121648981679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036228427958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.176746444368e-1 4.964855315379e-1 4.743392810124e-1 7.686406567912e-1 4.720909832352e-1 4.695165337597e-1 1.833264616085e-1 4.942441754496e-1 4.610166792768e-2 2.677530242478e-2 9.411606545156e-3 2.931738828194e-2 4.830419494703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021637456097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950937039678e-1 5.092938655035e-1 4.497910322268e-1 7.697098479616e-1 4.714984152524e-1 4.982200648469e-1 1.751838794243e-1 4.874157969356e-1 4.712084112211e-2 3.628025561269e-2 5.173606378634e-3 2.891941108467e-2 4.793673578035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006400365162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824179032631e-1 5.142763264227e-1 4.440996926283e-1 7.741455512219e-1 4.537698147602e-1 4.997732659388e-1 1.723873050261e-1 4.995651114205e-1 4.663971700029e-2 3.429953047115e-2 1.638442720437e-3 3.565126644392e-2 4.773643784484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000127081712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800792815553e-1 5.163292074142e-1 4.485530187951e-1 7.527112423477e-1 4.555084800369e-1 4.974244790592e-1 1.835153427460e-1 4.982292063540e-1 4.659562751753e-2 3.505880358086e-2 3.307330109116e-3 3.547383763767e-2 4.734122455788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992485005009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783683236162e-1 5.194055102736e-1 4.465844226006e-1 7.513962695047e-1 4.432100551259e-1 5.080234561286e-1 1.790241004395e-1 5.007048475280e-1 4.918368172070e-2 3.375501209003e-2 2.504340959875e-3 3.416885039164e-2 4.615613462941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984620410886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895838182072e-1 5.864101690392e-1 3.841036209900e-1 5.944067646405e-1 3.901937850445e-1 5.475182132101e-1 2.882573829087e-1 5.216267102968e-1 5.074622841923e-2 6.153672628258e-2 5.802735946500e-2 5.689548533399e-2 5.531414704775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981741384415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962193059090e-1 5.851347610792e-1 3.938610076675e-1 5.777130917620e-1 3.954800129631e-1 5.439313606203e-1 2.897595123498e-1 5.196686139224e-1 5.006983243365e-2 5.858611003870e-2 6.506367749902e-2 5.489414996862e-2 5.135994820124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014343211539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935900133391e-1 5.106517242205e-1 4.752603673734e-1 7.609477434788e-1 4.469998781395e-1 4.664504729051e-1 1.819881809884e-1 5.176405216074e-1 4.598901452937e-2 2.509351854948e-2 5.740407747119e-3 3.526272217631e-2 4.872864648438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996416141584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800648861649e-1 5.173762345161e-1 4.483621887968e-1 7.549646158466e-1 4.483189213403e-1 5.029947710921e-1 1.782872498740e-1 5.022636082646e-1 4.779042542560e-2 3.304078428679e-2 2.597297982877e-3 3.377730682699e-2 4.657785116670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997106895919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790275483991e-1 5.183804156145e-1 4.406266929773e-1 7.563309107141e-1 4.437434507125e-1 5.087669926298e-1 1.766908280185e-1 5.096752863268e-1 4.715687552457e-2 3.299674027278e-2 2.045202464442e-3 3.342221704986e-2 4.824373521452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010822384034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915107100050e-1 5.109447674588e-1 4.418695556193e-1 7.536343585074e-1 4.705584743874e-1 5.121308165465e-1 1.844436124769e-1 4.843938650643e-1 4.788246203470e-2 3.320521006173e-2 5.340043580363e-3 2.799710558175e-2 4.691140271016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995195484653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798791453953e-1 5.178696140222e-1 4.502722508479e-1 7.545040057464e-1 4.409107695061e-1 5.063153183611e-1 1.771469250944e-1 5.039983638294e-1 4.832637023898e-2 3.348051924064e-2 2.814243861230e-3 3.323812702471e-2 4.643983148501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994070405774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832771836672e-1 5.167739096958e-1 4.428395075873e-1 7.501538755772e-1 4.563460205353e-1 5.011046115100e-1 1.802619355549e-1 5.001799498904e-1 4.542228178247e-2 3.281406149162e-2 3.925950508422e-3 3.246506843321e-2 4.850604954017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977255375336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940512597272e-1 5.857014458742e-1 4.324480270894e-1 5.483190872282e-1 3.901083406686e-1 4.944433130692e-1 2.985219550729e-1 5.564987876867e-1 5.015167645422e-2 4.388903706440e-2 7.223975244525e-2 6.439262639807e-2 4.649006655817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017988491324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943315184941e-1 5.108045080577e-1 4.660231927136e-1 7.543198370102e-1 4.685812382393e-1 4.961605891722e-1 1.859355151430e-1 4.803692035726e-1 4.732602998166e-2 3.211519752979e-2 7.375926170415e-3 2.792134287811e-2 4.672439236136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998534055527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774308288030e-1 5.193306112283e-1 4.452408964538e-1 7.595453515394e-1 4.449048390318e-1 5.055716769282e-1 1.750292102987e-1 5.072521700649e-1 4.764815605026e-2 3.444233486984e-2 1.891637536873e-3 3.263693863458e-2 4.760940408700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001866985496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807408460439e-1 5.158534308656e-1 4.506981705332e-1 7.615218679388e-1 4.432629391585e-1 5.024191691484e-1 1.792359848972e-1 5.034706388615e-1 4.785474143863e-2 3.459887304173e-2 2.859318377425e-3 3.305263285919e-2 4.629837233210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995508571673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789539480223e-1 5.175907444355e-1 4.419264159028e-1 7.532852110411e-1 4.530731323839e-1 5.072299469927e-1 1.806341492892e-1 4.972701739008e-1 4.741004692769e-2 3.542113057575e-2 3.314074706395e-3 3.253218988525e-2 4.686740760916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019834992773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967705839297e-1 5.067329415553e-1 4.646706375317e-1 7.696049114598e-1 4.506039411874e-1 5.016958649040e-1 1.783655000555e-1 4.881562517184e-1 4.944371063918e-2 3.330541455801e-2 5.693906518637e-3 2.905335112463e-2 4.573797759075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002160637998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829645732589e-1 5.161351042610e-1 4.524223976760e-1 7.626409531195e-1 4.405368392017e-1 5.067120983163e-1 1.720273994687e-1 5.026566182661e-1 4.945479978285e-2 3.668721235427e-2 1.721645786967e-3 3.272064323514e-2 4.548035327036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997704165110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767687536302e-1 5.190118396161e-1 4.480928191723e-1 7.580163638728e-1 4.481993345219e-1 5.001194683684e-1 1.760562222073e-1 5.062540006901e-1 4.676912771576e-2 3.528311212361e-2 2.497580782251e-3 3.287156047944e-2 4.776398192931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015252989152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917361771149e-1 5.110303155854e-1 4.464716672416e-1 7.568953993774e-1 4.771300982615e-1 5.084800401099e-1 1.831669558933e-1 4.786321904186e-1 4.782244728450e-2 3.382874016072e-2 5.776008694656e-3 2.722514093742e-2 4.705780807259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998797007807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814432542285e-1 5.169634798451e-1 4.444268614402e-1 7.626887961492e-1 4.489709085210e-1 5.026864453255e-1 1.738831594786e-1 5.041354237820e-1 4.665786876489e-2 3.345231037390e-2 1.921892640930e-3 3.343565607055e-2 4.813095118691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997931070559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828549953711e-1 5.156596095455e-1 4.438891823956e-1 7.638656391697e-1 4.513312737050e-1 5.028648206861e-1 1.722310917772e-1 5.027964521288e-1 4.679463241108e-2 3.312565922077e-2 2.087039883695e-3 3.299881042910e-2 4.743186383500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998408464185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807078832050e-1 5.168797235922e-1 4.473535265529e-1 7.559201322639e-1 4.424526061694e-1 5.034455225710e-1 1.793149580666e-1 5.085836077491e-1 4.753823561503e-2 3.183932333318e-2 2.763712865454e-3 3.444418295270e-2 4.716504924841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988313017354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929584291476e-1 5.858536564127e-1 3.977278898480e-1 5.942693254649e-1 3.820304754858e-1 5.400995076911e-1 2.884408959462e-1 5.238816243173e-1 5.141481889831e-2 5.894481318549e-2 5.800125727528e-2 6.050201467856e-2 5.418830900252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974859335665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943810339455e-1 5.864003048881e-1 3.785703893295e-1 5.806168932490e-1 4.013566883638e-1 5.521789814666e-1 2.830790676373e-1 5.217862335351e-1 4.844730926745e-2 6.086818463855e-2 6.374949689142e-2 5.075804511201e-2 5.266670734039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014762563076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921023102109e-1 5.101820579555e-1 4.628354285735e-1 7.680514805911e-1 4.488348433550e-1 4.795293600130e-1 1.760075298068e-1 5.163658084158e-1 4.641453187260e-2 2.644267517229e-2 4.175244064640e-3 3.436611499266e-2 4.945517805213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996303746135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768667290720e-1 5.188326103755e-1 4.523365563564e-1 7.526318742606e-1 4.435529294190e-1 4.981615425687e-1 1.804262945848e-1 5.070822364516e-1 4.734890470611e-2 3.476449774168e-2 2.903448412732e-3 3.449949541883e-2 4.689662676716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022030387957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008586459462e-1 5.056243976949e-1 4.608107633342e-1 7.657404084958e-1 4.571510186983e-1 4.807085613728e-1 1.766142877215e-1 5.109007128831e-1 4.629386688633e-2 2.688471396885e-2 3.842236057268e-3 3.671201504086e-2 4.988875985681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016126181434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966270494897e-1 5.086063103857e-1 4.431075414668e-1 7.668764990433e-1 4.688531423130e-1 5.103762129838e-1 1.751195397942e-1 4.844954310001e-1 4.880337930824e-2 3.343218450167e-2 3.543558287779e-3 2.936353612443e-2 4.692179673516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998245149111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789865974743e-1 5.175503240880e-1 4.497312528548e-1 7.614958476557e-1 4.398303035264e-1 5.053420324263e-1 1.764418652782e-1 5.047405030236e-1 4.854888271495e-2 3.437434373684e-2 2.147146560923e-3 3.289803370351e-2 4.615801606739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997676316890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791811935648e-1 5.177785373230e-1 4.402016297835e-1 7.628173250565e-1 4.480933945006e-1 5.054046893288e-1 1.723101002780e-1 5.079972348207e-1 4.681622017758e-2 3.459398310080e-2 1.703189806069e-3 3.266833210530e-2 4.811048704465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986825206848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871808847095e-1 5.856946760776e-1 4.051675641573e-1 5.925189291287e-1 3.828622931998e-1 5.319143047767e-1 2.972550945338e-1 5.191841069755e-1 5.210673054176e-2 5.918510513888e-2 5.794732311495e-2 6.119428511184e-2 5.461390938172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013663178063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968249864508e-1 5.076116085431e-1 4.506232152746e-1 7.552035896935e-1 4.667921750424e-1 5.031220266919e-1 1.838333099819e-1 4.870279507071e-1 4.746806769635e-2 3.293016218275e-2 5.079805991152e-3 2.962455742956e-2 4.752172237755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992842865268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774815936512e-1 5.193854700291e-1 4.423193810022e-1 7.536989283376e-1 4.450274460546e-1 5.081769473555e-1 1.784386693682e-1 5.051072654575e-1 4.801314764622e-2 3.319782844521e-2 2.655065506618e-3 3.262641861938e-2 4.671470379493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993050425082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769928772798e-1 5.185253612871e-1 4.516474802789e-1 7.535575869747e-1 4.356460152304e-1 5.006202922564e-1 1.804516038615e-1 5.123740099085e-1 4.780861413249e-2 3.226986164099e-2 2.799794680142e-3 3.354248555037e-2 4.681444200064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017092816344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966512987231e-1 5.080266563427e-1 4.468868374617e-1 7.513014428805e-1 4.824498377376e-1 5.066184260380e-1 1.900275726019e-1 4.738502623476e-1 4.707455310569e-2 3.379977759968e-2 7.336454970581e-3 2.626912571441e-2 4.680057082099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977122430022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902796296180e-1 5.863949843133e-1 3.821392445137e-1 5.657709267032e-1 4.137800010355e-1 5.486382848367e-1 2.984334047090e-1 5.125789224265e-1 4.804858002123e-2 6.172664006188e-2 6.785203184841e-2 5.019236050523e-2 5.128741942919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014930637788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931306145994e-1 5.102616824837e-1 4.633810804524e-1 7.616267868083e-1 4.448372574431e-1 4.817324443541e-1 1.783279494759e-1 5.195059038826e-1 4.662786304323e-2 2.628152820789e-2 4.693796942611e-3 3.561339530434e-2 4.891033479015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997649317147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797817031900e-1 5.181746527791e-1 4.435346466200e-1 7.561343062062e-1 4.432775320766e-1 5.066778732388e-1 1.794054042932e-1 5.043267199438e-1 4.816587451330e-2 3.326831520577e-2 2.884469818963e-3 3.497188034082e-2 4.704593892065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994363981461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790179571308e-1 5.184203850186e-1 4.457134566575e-1 7.603068759699e-1 4.479301605294e-1 5.059071314905e-1 1.725412917375e-1 5.032545940125e-1 4.745881507530e-2 3.225913810652e-2 1.908414202952e-3 3.253587453709e-2 4.710988699271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999886593239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820168912744e-1 5.165047959103e-1 4.509239411280e-1 7.576101986223e-1 4.482728418211e-1 4.984160425903e-1 1.791854561035e-1 5.035163752444e-1 4.664144607816e-2 3.242662170941e-2 3.126657377248e-3 3.351599268803e-2 4.772933269211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999113880578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833277626337e-1 5.152167776828e-1 4.551473762180e-1 7.545408021590e-1 4.433249242510e-1 4.942586910056e-1 1.806605985606e-1 5.073082777098e-1 4.716294986967e-2 3.219961896859e-2 3.897602271724e-3 3.504557316514e-2 4.702292608209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017884471816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986134030071e-1 5.062332980036e-1 4.877120861352e-1 7.469093912051e-1 4.496073720470e-1 4.566258295283e-1 1.941044222419e-1 5.167473860191e-1 4.490382186041e-2 2.444663948109e-2 7.933046015929e-3 3.615584691104e-2 4.789192935996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992854472534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804864626918e-1 5.178844066577e-1 4.411697321193e-1 7.500376930525e-1 4.493059844874e-1 5.031319796525e-1 1.795890059333e-1 5.063590692517e-1 4.596659630823e-2 3.264591602028e-2 3.004278600498e-3 3.426043544954e-2 4.901291230951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995514399245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818615791885e-1 5.170695546466e-1 4.495899269068e-1 7.617921270300e-1 4.448928184946e-1 5.025075423485e-1 1.713250922746e-1 5.049905403476e-1 4.761773517682e-2 3.201312786812e-2 2.107873199668e-3 3.283708512559e-2 4.690939663721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998031334310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825526029705e-1 5.156478142027e-1 4.538000494813e-1 7.574568475541e-1 4.494795258504e-1 4.975816320528e-1 1.783009726782e-1 4.998842298961e-1 4.755477502787e-2 3.172393135147e-2 3.499724792925e-3 3.430996302061e-2 4.623926543126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997405798995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829536908416e-1 5.160228970638e-1 4.474743731483e-1 7.579929368033e-1 4.465639109892e-1 5.007427426125e-1 1.773124032518e-1 5.063037154735e-1 4.691821846004e-2 3.124916861127e-2 3.367049016824e-3 3.319184517186e-2 4.731284755071e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997027534091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213308151023e0 4.014159661694e-1 1.174298299451e0 1.139931987882e0 1.873165619080e0 1.416104816972e-1 7.551709450141e-2 -6.986182736312e-2 5.224232431478e-3 1.669608424793e-2 1.254694062961e-2 9.571706324686e-3 3.602798016016e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993385774979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215928095292e0 3.996447727202e-1 1.694032692969e0 1.130180059434e0 1.356134529244e0 -1.439074100548e-2 7.476650719551e-2 8.955896099027e-2 4.047938564851e-3 1.122321136507e-2 1.264429061958e-2 1.474001558991e-2 4.875442000896e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980366307302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195580574228e0 4.115717180627e-1 1.695687523561e0 1.129284893313e0 1.337154252038e0 -1.095370536305e-2 7.637978330704e-2 9.778680638547e-2 3.925933714774e-3 1.140933711921e-2 1.291257676297e-2 1.501920284004e-2 4.607411332512e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991206353447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204911905501e0 4.061166940924e-1 1.162782249789e0 1.142423156407e0 1.871451469635e0 1.457506829249e-1 7.731503072859e-2 -6.752210477020e-2 5.111179656817e-3 1.724248387182e-2 1.242320050059e-2 9.773544982053e-3 3.426860127490e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994771953850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224176498135e0 3.957062198936e-1 1.693709908403e0 1.139179590101e0 1.346158948051e0 -1.431303313403e-2 7.458101158791e-2 8.852400118505e-2 4.002473657132e-3 1.108396977123e-2 1.252932523030e-2 1.468527686579e-2 4.747764104109e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988302299810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207598644183e0 4.041789395345e-1 1.691174143011e0 1.128171985357e0 1.349248804562e0 -1.098689075963e-2 7.638478996398e-2 9.454895856040e-2 4.199161078863e-3 1.124642760712e-2 1.290715476203e-2 1.478191798751e-2 4.848263962757e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996505343481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230172298808e0 3.929618319073e-1 1.172426540047e0 1.142173875846e0 1.867378037954e0 1.385762435591e-1 7.366695394595e-2 -6.763400119741e-2 5.044789099932e-3 1.626635334175e-2 1.262399040912e-2 9.076425004318e-3 3.772004755399e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992291549450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216942401821e0 4.015177987136e-1 1.658887185437e0 1.125404067905e0 1.392169732262e0 -4.702509155571e-3 7.631598638346e-2 7.783961294600e-2 3.751353046077e-3 1.148152639583e-2 1.244055315459e-2 1.544492391667e-2 4.798916623487e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947365538759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153119089247e0 4.347107813400e-1 1.113915443229e0 1.115132969086e0 1.837488108608e0 1.947853407561e-1 8.870583612777e-2 -4.267496039282e-2 5.434085726571e-3 1.752641313212e-2 1.533864123086e-2 9.594653259149e-3 4.289137408642e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983919964230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203448794076e0 4.083030574532e-1 1.668835301281e0 1.125040725001e0 1.365859763753e0 -4.776286518184e-3 8.012678253762e-2 8.856821557848e-2 3.963816416584e-3 1.148155500269e-2 1.252932898214e-2 1.562184510518e-2 4.917065560914e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982224691019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206803312745e0 4.065325671906e-1 1.677865972108e0 1.118968617197e0 1.372156349893e0 -7.616810877098e-3 7.652788277848e-2 8.375804257915e-2 3.744683693743e-3 1.142408272471e-2 1.248029079929e-2 1.512396351603e-2 4.455736671389e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981458344967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199551298683e0 4.094681737997e-1 1.708447921099e0 1.115720580267e0 1.332359120678e0 -1.268491071107e-2 7.804109363706e-2 1.020757829194e-1 4.120518091140e-3 1.124392151231e-2 1.316453756749e-2 1.506879171729e-2 4.881515707294e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969639495582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186637794700e0 4.177520436457e-1 1.675736378601e0 1.117444697173e0 1.343973528055e0 -3.443576068827e-3 7.981790659663e-2 1.030681687907e-1 4.055317450277e-3 1.159794050234e-2 1.311106264948e-2 1.521772833872e-2 4.670505148688e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967916259491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180170948989e0 4.205919974851e-1 1.679706712968e0 1.112672798977e0 1.340153052117e0 -1.820829210104e-3 8.032831705181e-2 1.071136406968e-1 4.067091129192e-3 1.146860366757e-2 1.362120590485e-2 1.508901250239e-2 4.753707212042e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005613300694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.240087891299e0 3.871829493803e-1 1.693695198168e0 1.150983945196e0 1.359473989734e0 -1.850047722673e-2 6.931706474370e-2 7.730926418398e-2 3.914639490457e-3 1.092522860726e-2 1.206659916896e-2 1.434621281950e-2 4.810795129386e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980680672289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203915995197e0 4.068388848244e-1 1.158028555198e0 1.127199208147e0 1.853934007111e0 1.581759635940e-1 7.960422419323e-2 -5.593959456222e-2 5.308732507174e-3 1.676860549693e-2 1.354697247952e-2 9.190637365544e-3 4.108480737813e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985249251929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209800161191e0 4.037229356415e-1 1.170332537549e0 1.130978474786e0 1.855232332395e0 1.527728278510e-1 7.581018659102e-2 -6.158656010024e-2 5.262975539220e-3 1.645577760194e-2 1.326342182689e-2 9.235235507463e-3 3.968945549077e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963594982158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172717829382e0 4.241896347568e-1 1.666481001870e0 1.125546767357e0 1.329595777077e0 3.694432426559e-3 8.131096695919e-2 1.104490297493e-1 4.274364476846e-3 1.164124459564e-2 1.367885118470e-2 1.514590276147e-2 4.869179561406e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.313443704632e-2" y3="-1.583762442000e-2" z3="2.807393550449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187913303188e0" y3="6.943107028473e-1" z3="-8.665686870210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151218075023e0" y3="2.140980533373e0" z3="-3.426033512212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.379399942127e-2" y3="2.891383641730e0" z3="5.932421929738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516360476262e0" y3="-5.660157595133e-3" z3="7.083871321891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271111169088e0" y3="6.818737991314e-1" z3="-2.248385685635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278232865182e0" y3="2.193595422699e0" z3="-1.420051884663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515916244133e0" y3="2.869837433093e0" z3="1.734866198194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951655427733e0" y3="1.758547898993e-2" z3="3.229239045191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709859747641e0" y3="7.210600850301e-1" z3="-5.093763703227e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686326494697e0" y3="2.144533492004e0" z3="7.368339418655e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905739733373e0" y3="2.891525222657e0" z3="-2.047934618268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378891752872e0" y3="-1.397796178578e-2" z3="-5.259357862050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181180813339e0" y3="6.893374813307e-1" z3="-1.312949917658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208235217663e0" y3="2.142799134336e0" z3="-3.618927634781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401487394151e0" y3="2.874361946240e0" z3="2.685545361724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881971742394e0" y3="-1.680845075499e-2" z3="1.046221731498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649779723377e0" y3="6.863435581904e-1" z3="-2.280840614630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661455586592e0" y3="2.187814120457e0" z3="-8.904765972212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865154121527e0" y3="2.852861034247e0" z3="3.739793656247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230439513421e1" y3="-1.093214235440e-2" z3="2.097498147712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106768510991e1" y3="7.008191258574e-1" z3="2.203299403417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106666465928e1" y3="2.138429210709e0" z3="3.634547275762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227745454975e1" y3="2.860742401927e0" z3="4.073947813766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472196942100e1" y3="1.685148470164e-2" z3="-4.611606158742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351866925219e1" y3="6.934266468859e-1" z3="1.039071742636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347292792835e1" y3="2.150865823564e0" z3="-4.806979075962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474360880977e1" y3="2.902605290445e0" z3="-1.244390476483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724785126846e1" y3="-2.820188180432e-2" z3="-3.355829654840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594076766887e1" y3="7.396667745451e-1" z3="-4.014978472824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599535286276e1" y3="2.167987382352e0" z3="-1.408695045351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719441597372e1" y3="2.836192757022e0" z3="-7.291763450723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969640985108e1" y3="2.435655295020e-2" z3="1.754869974160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847049595708e1" y3="7.392709374514e-1" z3="-1.349845375174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842730590343e1" y3="2.117019182015e0" z3="-1.560113837694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966076613305e1" y3="2.878773371630e0" z3="-2.950420617481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.489688863737e-2" y3="4.245994263289e0" z3="3.264292310461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234744112638e0" y3="4.956729065677e0" z3="3.428020141705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231246655882e0" y3="6.382925122328e0" z3="5.044615306412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.670568833536e-3" y3="7.093492011987e0" z3="5.494375756990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495603808561e0" y3="4.275120037680e0" z3="3.794095143149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254592474063e0" y3="4.978487818920e0" z3="4.653836969795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243312920009e0" y3="6.376810963005e0" z3="5.319531040523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476740807559e0" y3="7.111097847959e0" z3="3.994770814976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936273626941e0" y3="4.284784450187e0" z3="2.070369824723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721045909624e0" y3="4.978893948633e0" z3="3.867881268041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731443130298e0" y3="6.401787911980e0" z3="3.338829813150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927307256154e0" y3="7.069839809847e0" z3="7.774326491608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388513985874e0" y3="4.237728948652e0" z3="2.522310156600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151600684163e0" y3="4.961647947697e0" z3="2.461090332250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165376621553e0" y3="6.382567851387e0" z3="1.696467390387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391002254531e0" y3="7.049282242573e0" z3="7.339418876260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845459627117e0" y3="4.254961444625e0" z3="5.460125547172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615004426053e0" y3="4.954500515456e0" z3="4.315430603060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610802730293e0" y3="6.360247908880e0" z3="3.029078977346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851124470667e0" y3="7.050198963331e0" z3="2.691156746581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229775219102e1" y3="4.255320685039e0" z3="5.537878599845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107267824267e1" y3="4.970263020440e0" z3="6.348140640900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105604688257e1" y3="6.391745310233e0" z3="5.017905327917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230363517261e1" y3="7.118025477894e0" z3="4.133195508489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475645908227e1" y3="4.305244626517e0" z3="2.710398373521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354534089359e1" y3="4.984217060813e0" z3="4.825956416734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354186860432e1" y3="6.398722680856e0" z3="4.946115715990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476993333379e1" y3="7.098329793728e0" z3="3.523174029008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722043949272e1" y3="4.268092778488e0" z3="6.464432142063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598648861231e1" y3="4.987746291519e0" z3="2.027781418636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597607705289e1" y3="6.387852915866e0" z3="2.379304904389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718584331674e1" y3="7.125794842928e0" z3="-7.227035314772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967885131472e1" y3="4.272913507036e0" z3="1.284512321007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843682297218e1" y3="4.937134280709e0" z3="1.442058822231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848320495169e1" y3="6.381847000831e0" z3="-2.099806005100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968720267903e1" y3="7.105833661726e0" z3="3.509261219454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.688305149815e-2" y3="8.491573705469e0" z3="3.953190156474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227343648126e0" y3="9.221070067412e0" z3="3.714536977974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230071288987e0" y3="1.065450156013e1" z3="2.516778865795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.164002582477e-2" y3="1.137576800694e1" z3="6.000936577305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453969678923e0" y3="8.474504437371e0" z3="2.018627622266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201324521635e0" y3="9.166955359688e0" z3="9.552428657533e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219832072382e0" y3="1.064032174058e1" z3="-1.978465038025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489512061255e0" y3="1.135754573729e1" z3="8.032567667997e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899734182623e0" y3="8.462705550356e0" z3="-3.599962518895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633441244187e0" y3="9.208902101887e0" z3="-2.400838712811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687150025244e0" y3="1.065572956510e1" z3="-3.781627399709e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913326496872e0" y3="1.133847537671e1" z3="1.514253286290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416477771033e0" y3="8.475034569454e0" z3="-2.436000695716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157789444002e0" y3="9.240005124827e0" z3="-3.888838733958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151738022178e0" y3="1.064804918934e1" z3="2.937677628745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361850946249e0" y3="1.131595643947e1" z3="2.061844749609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838552825931e0" y3="8.451607288778e0" z3="-1.567889787729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622233391563e0" y3="9.220090428492e0" z3="4.331119982938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612224770264e0" y3="1.059107969958e1" z3="1.428400921775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856150559823e0" y3="1.131134188527e1" z3="1.708665538331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232106837215e1" y3="8.450864333217e0" z3="4.720076172955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111016039706e1" y3="9.194188975423e0" z3="-2.869743568599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108005947752e1" y3="1.064176547645e1" z3="-1.639005341595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193657610e1" y3="1.134496690887e1" z3="6.305924755318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479309110638e1" y3="8.493974951081e0" z3="8.371486020924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355376226838e1" y3="9.124152367657e0" z3="-2.566780034876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353339499358e1" y3="1.069050103091e1" z3="-2.809987242846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477125126350e1" y3="1.137873965308e1" z3="-4.202780453350e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721234149905e1" y3="8.557683197443e0" z3="1.727425922122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598432602891e1" y3="9.236580070361e0" z3="7.040376514880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598586707047e1" y3="1.066499165046e1" z3="1.111140653398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722253744125e1" y3="1.133880817520e1" z3="1.080245209411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966077646006e1" y3="8.511393263355e0" z3="3.725390662835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842480608393e1" y3="9.229188351739e0" z3="2.912012142239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842501893038e1" y3="1.065410556554e1" z3="2.781586678329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966980615389e1" y3="1.136277061924e1" z3="2.735026117438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.299622138522e-3" y3="1.275513523402e1" z3="-2.792701400993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207913597599e0" y3="1.349682720800e1" z3="1.079113215775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228630537028e0" y3="1.490399398259e1" z3="2.852076721834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.820789259431e-2" y3="1.563603670304e1" z3="-3.450480027262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492587930389e0" y3="1.275269893012e1" z3="7.395380705167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258653690483e0" y3="1.344524463072e1" z3="-2.871019481742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279328488605e0" y3="1.492118087904e1" z3="-3.655565701909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488892277054e0" y3="1.562514916644e1" z3="7.118909607256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911255710908e0" y3="1.275076928672e1" z3="3.212231949771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689191279387e0" y3="1.346529976393e1" z3="2.293664847856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682257211807e0" y3="1.490306908380e1" z3="2.433074904059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913353268983e0" y3="1.560206500177e1" z3="3.459476273663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373111733183e0" y3="1.273832827232e1" z3="3.658064792669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148046954527e0" y3="1.345529354565e1" z3="4.022354845665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152630016805e0" y3="1.487475771596e1" z3="3.760987998709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379267631798e0" y3="1.555114458140e1" z3="2.524366114285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847569089931e0" y3="1.272308830747e1" z3="2.529488133098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600257647156e0" y3="1.344294977580e1" z3="3.118038215974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582964684961e0" y3="1.484680210856e1" z3="2.166758540854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804841177896e0" y3="1.556980306093e1" z3="-1.683387782162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229386566426e1" y3="1.273809663125e1" z3="2.748699337415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106497218511e1" y3="1.341482548222e1" z3="2.410812049945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109176964318e1" y3="1.482816855858e1" z3="-1.033273909291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233286823182e1" y3="1.556575667913e1" z3="3.722811563469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472742964850e1" y3="1.277563907394e1" z3="1.834402329844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352623619655e1" y3="1.346711462880e1" z3="2.820786879212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352031143382e1" y3="1.490411003043e1" z3="2.361250333896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476901739893e1" y3="1.563508082589e1" z3="3.079875354701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724961602189e1" y3="1.278040631429e1" z3="-8.880743287647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596043810544e1" y3="1.352867566074e1" z3="-2.143812577704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599442545298e1" y3="1.494549707205e1" z3="3.215331346580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721841403607e1" y3="1.562587654238e1" z3="3.775355571097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967981538061e1" y3="1.278636012095e1" z3="2.316317414764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847526258992e1" y3="1.350712204033e1" z3="2.068012739447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846078085614e1" y3="1.490394874879e1" z3="2.948050580006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969029682424e1" y3="1.561300163102e1" z3="2.393853902959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428801663361e-5" y3="1.710003226125e1" z3="-1.240715744591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230296552357e0" y3="1.776891238051e1" z3="2.820451847213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214959348041e0" y3="1.918017126681e1" z3="3.125949492339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.168453127033e-2" y3="1.987430676535e1" z3="2.209308824715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473077971371e0" y3="1.702641547668e1" z3="2.267994507458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267090524202e0" y3="1.777015473399e1" z3="1.519890601469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263817584702e0" y3="1.915259821955e1" z3="2.473342292743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504432309498e0" y3="1.986626650212e1" z3="2.614295032273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902748957349e0" y3="1.700498933343e1" z3="3.163382580752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702972563582e0" y3="1.772985423821e1" z3="3.573008234065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717756694999e0" y3="1.915807042488e1" z3="3.102714171437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945316331924e0" y3="1.987790812762e1" z3="2.039200842658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398580048669e0" y3="1.697898836110e1" z3="-8.505801630552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121357669840e0" y3="1.773065714673e1" z3="-1.021187334749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162917213337e0" y3="1.917692440007e1" z3="1.635996654417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383521067147e0" y3="1.985293555740e1" z3="9.449958523225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848854344011e0" y3="1.703008797422e1" z3="4.373905422330e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642612333167e0" y3="1.773211290594e1" z3="7.636233761886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630389411808e0" y3="1.913107692316e1" z3="9.622584711302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860874766251e0" y3="1.983361913794e1" z3="1.198154913139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230424361192e1" y3="1.698527144537e1" z3="-2.903570039973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105963066508e1" y3="1.771887791777e1" z3="-5.618530093686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108238963587e1" y3="1.912173977490e1" z3="6.886992630876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231357044675e1" y3="1.984814671777e1" z3="1.020094704029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479176815585e1" y3="1.703156330775e1" z3="2.316055494102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358930029615e1" y3="1.774156511497e1" z3="-1.838882521483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354615563426e1" y3="1.918046297800e1" z3="3.776994603506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475768516791e1" y3="1.987736389149e1" z3="3.409460311590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722478445153e1" y3="1.704437620812e1" z3="4.370823393392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599826977137e1" y3="1.774800815853e1" z3="3.293278872994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600564062385e1" y3="1.916268908865e1" z3="1.308686169157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721789902236e1" y3="1.984073951642e1" z3="8.229206739537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968601639216e1" y3="1.704958721171e1" z3="3.418209581681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845434770265e1" y3="1.775817183034e1" z3="4.283543795040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844823005937e1" y3="1.916852422607e1" z3="2.997894297358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967579846821e1" y3="1.988968511782e1" z3="2.387391674080e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.295071743712e-1" y3="1.652693248125e1" z3="-1.479230718024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680889962889e0" y3="1.730567667139e1" z3="-1.306774013288e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305101462396e1" y3="1.734564794003e1" z3="-1.485050336253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392019453571e0" y3="1.412777690637e1" z3="-1.578882443677e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041873639128e1" y3="1.509650294191e1" z3="-1.395435797520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659020836146e1" y3="1.323419524089e1" z3="-1.306684823738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.155546259634e0" y3="9.771775440547e0" z3="-1.356177791436e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902828123565e0" y3="8.883275752321e0" z3="-1.575493191149e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351441321204e1" y3="9.893474907190e0" z3="-1.475891308792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111504482370e0" y3="8.743492649025e0" z3="-1.547706557366e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043421069877e1" y3="8.717227686650e0" z3="-1.481779667872e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788544718438e1" y3="6.765149234579e0" z3="-1.296621082566e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766047858896e0" y3="2.619271661823e0" z3="-1.563767253294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502490446660e0" y3="2.636048768826e0" z3="-1.517109953039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394671459887e1" y3="2.635221744638e0" z3="-1.345185432611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290223128892e0" y3="1.484049808551e0" z3="-1.428177910715e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771645336466e0" y3="1.522824184833e0" z3="-1.402823627123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658858841690e1" y3="2.514263544703e-1" z3="-1.599380196221e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0131,-.0158,.0281;-1.1879,.6943,-.0867;-1.1512,2.141,-.3426;.0338,2.8914,.0593;2.5164,-.0057,.0708;1.2711,.6819,-.2248;1.2782,2.1936,-.142;2.5159,2.8698,.1735;4.9517,.0176,.0323;3.7099,.7211,-.0051;3.6863,2.1445,.0074;4.9057,2.8915,-.2048;7.3789,-.014,-.0526;6.1812,.6893,-.1313;6.2082,2.1428,-.3619;7.4015,2.8744,.0269;9.882,-.0168,.1046;8.6498,.6863,-.2281;8.6615,2.1878,-.089;9.8652,2.8529,.374;12.3044,-.0109,.2097;11.0677,.7008,.2203;11.0667,2.1384,.3635;12.2775,2.8607,.4074;14.722,.0169,-.0461;13.5187,.6934,.1039;13.4729,2.1509,-.0481;14.7436,2.9026,-.1244;17.2479,-.0282,-.3356;15.9408,.7397,-.4015;15.9954,2.168,-.1409;17.1944,2.8362,-.0729;19.6964,.0244,.0175;18.4705,.7393,-.135;18.4273,2.117,-.156;19.6608,2.8788,-.295;.0149,4.246,.3264;-1.2347,4.9567,.3428;-1.2312,6.3829,.5045;-.0017,7.0935,.5494;2.4956,4.2751,.3794;1.2546,4.9785,.4654;1.2433,6.3768,.532;2.4767,7.1111,.3995;4.9363,4.2848,.207;3.721,4.9789,.3868;3.7314,6.4018,.3339;4.9273,7.0698,.0777;7.3885,4.2377,.2522;6.1516,4.9616,.2461;6.1654,6.3826,.1696;7.391,7.0493,.0734;9.8455,4.255,.546;8.615,4.9545,.4315;8.6108,6.3602,.3029;9.8511,7.0502,.2691;12.2978,4.2553,.5538;11.0727,4.9703,.6348;11.056,6.3917,.5018;12.3036,7.118,.4133;14.7565,4.3052,.271;13.5453,4.9842,.4826;13.5419,6.3987,.4946;14.7699,7.0983,.3523;17.2204,4.2681,.0646;15.9865,4.9877,.2028;15.9761,6.3879,.2379;17.1858,7.1258,-.0723;19.6789,4.2729,.1285;18.4368,4.9371,.1442;18.4832,6.3818,-.021;19.6872,7.1058,.3509;-.0269,8.4916,.3953;-1.2273,9.2211,.3715;-1.2301,10.6545,.2517;-.0216,11.3758,.06;2.454,8.4745,.2019;1.2013,9.167,.0096;1.2198,10.6403,-.1978;2.4895,11.3575,.008;4.8997,8.4627,-.36;3.6334,9.2089,-.2401;3.6872,10.6557,-.0038;4.9133,11.3385,.1514;7.4165,8.475,-.2436;6.1578,9.24,-.3889;6.1517,10.648,.0294;7.3619,11.316,.2062;9.8386,8.4516,-.1568;8.6222,9.2201,.0433;8.6122,10.5911,.1428;9.8562,11.3113,.1709;12.3211,8.4509,.0472;11.1102,9.1942,-.287;11.0801,10.6418,-.0164;12.2819,11.345,.0631;14.7931,8.494,.0837;13.5538,9.1242,-.2567;13.5334,10.6905,-.281;14.7713,11.3787,-.0042;17.2123,8.5577,.1727;15.9843,9.2366,.0704;15.9859,10.665,.0111;17.2225,11.3388,.108;19.6608,8.5114,.3725;18.4248,9.2292,.2912;18.425,10.6541,.2782;19.6698,11.3628,.2735;-.0083,12.7551,-.0279;-1.2079,13.4968,.1079;-1.2286,14.904,.0285;-.0182,15.636,-.345;2.4926,12.7527,.074;1.2587,13.4452,-.2871;1.2793,14.9212,-.3656;2.4889,15.6251,.0712;4.9113,12.7508,.3212;3.6892,13.4653,.2294;3.6823,14.9031,.2433;4.9134,15.6021,.3459;7.3731,12.7383,.3658;6.148,13.4553,.4022;6.1526,14.8748,.3761;7.3793,15.5511,.2524;9.8476,12.7231,.2529;8.6003,13.4429,.3118;8.583,14.8468,.2167;9.8048,15.5698,-.1683;12.2939,12.7381,.2749;11.065,13.4148,.2411;11.0918,14.8282,-.1033;12.3329,15.5658,.0372;14.7274,12.7756,.1834;13.5262,13.4671,.2821;13.5203,14.9041,.2361;14.769,15.6351,.308;17.2496,12.7804,-.0888;15.9604,13.5287,-.0214;15.9944,14.9455,.3215;17.2184,15.6259,.3775;19.6798,12.7864,.2316;18.4753,13.5071,.2068;18.4608,14.9039,.2948;19.6903,15.613,.2394;.0001,17.1,-.1241;-1.2303,17.7689,.282;-1.215,19.1802,.3126;.0217,19.8743,.2209;2.4731,17.0264,.2268;1.2671,17.7702,.152;1.2638,19.1526,.2473;2.5044,19.8663,.2614;4.9027,17.005,.3163;3.703,17.7299,.3573;3.7178,19.1581,.3103;4.9453,19.8779,.2039;7.3986,16.979,-.0851;6.1214,17.7307,-.0102;6.1629,19.1769,.1636;7.3835,19.8529,.0945;9.8489,17.0301,.0044;8.6426,17.7321,.0764;8.6304,19.1311,.0962;9.8609,19.8336,.1198;12.3042,16.9853,-.2904;11.0596,17.7189,-.0562;11.0824,19.1217,.0689;12.3136,19.8481,.102;14.7918,17.0316,.2316;13.5893,17.7416,-.1839;13.5462,19.1805,.0378;14.7577,19.8774,.0341;17.2248,17.0444,.4371;15.9983,17.748,.3293;16.0056,19.1627,.1309;17.2179,19.8407,.0823;19.686,17.0496,.3418;18.4543,17.7582,.4284;18.4482,19.1685,.2998;19.6758,19.8897,.2387;-.1295,16.5269,-1.4792;6.6809,17.3057,-1.3068;13.051,17.3456,-1.4851;1.392,14.1278,-1.5789;10.4187,15.0965,-1.3954;16.5902,13.2342,-1.3067;1.1555,9.7718,-1.3562;6.9028,8.8833,-1.5755;13.5144,9.8935,-1.4759;4.1115,8.7435,-1.5477;10.4342,8.7172,-1.4818;17.8854,6.7651,-1.2966;-1.766,2.6193,-1.5638;5.5025,2.636,-1.5171;13.9467,2.6352,-1.3452;1.2902,1.484,-1.4282;8.7716,1.5228,-1.4028;16.5886,.2514,-1.5994;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="143">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.313443704632e-2" y3="-1.583762442000e-2" z3="2.807393550449e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187913303188e0" y3="6.943107028473e-1" z3="-8.665686870210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151218075023e0" y3="2.140980533373e0" z3="-3.426033512212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.379399942127e-2" y3="2.891383641730e0" z3="5.932421929738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516360476262e0" y3="-5.660157595133e-3" z3="7.083871321891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271111169088e0" y3="6.818737991314e-1" z3="-2.248385685635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278232865182e0" y3="2.193595422699e0" z3="-1.420051884663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515916244133e0" y3="2.869837433093e0" z3="1.734866198194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951655427733e0" y3="1.758547898993e-2" z3="3.229239045191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709859747641e0" y3="7.210600850301e-1" z3="-5.093763703227e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686326494697e0" y3="2.144533492004e0" z3="7.368339418655e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905739733373e0" y3="2.891525222657e0" z3="-2.047934618268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378891752872e0" y3="-1.397796178578e-2" z3="-5.259357862050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181180813339e0" y3="6.893374813307e-1" z3="-1.312949917658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208235217663e0" y3="2.142799134336e0" z3="-3.618927634781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401487394151e0" y3="2.874361946240e0" z3="2.685545361724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881971742394e0" y3="-1.680845075499e-2" z3="1.046221731498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649779723377e0" y3="6.863435581904e-1" z3="-2.280840614630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661455586592e0" y3="2.187814120457e0" z3="-8.904765972212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865154121527e0" y3="2.852861034247e0" z3="3.739793656247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230439513421e1" y3="-1.093214235440e-2" z3="2.097498147712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106768510991e1" y3="7.008191258574e-1" z3="2.203299403417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106666465928e1" y3="2.138429210709e0" z3="3.634547275762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227745454975e1" y3="2.860742401927e0" z3="4.073947813766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472196942100e1" y3="1.685148470164e-2" z3="-4.611606158742e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351866925219e1" y3="6.934266468859e-1" z3="1.039071742636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347292792835e1" y3="2.150865823564e0" z3="-4.806979075962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474360880977e1" y3="2.902605290445e0" z3="-1.244390476483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724785126846e1" y3="-2.820188180432e-2" z3="-3.355829654840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594076766887e1" y3="7.396667745451e-1" z3="-4.014978472824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599535286276e1" y3="2.167987382352e0" z3="-1.408695045351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719441597372e1" y3="2.836192757022e0" z3="-7.291763450723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969640985108e1" y3="2.435655295020e-2" z3="1.754869974160e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847049595708e1" y3="7.392709374514e-1" z3="-1.349845375174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842730590343e1" y3="2.117019182015e0" z3="-1.560113837694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966076613305e1" y3="2.878773371630e0" z3="-2.950420617481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.489688863737e-2" y3="4.245994263289e0" z3="3.264292310461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234744112638e0" y3="4.956729065677e0" z3="3.428020141705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231246655882e0" y3="6.382925122328e0" z3="5.044615306412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.670568833536e-3" y3="7.093492011987e0" z3="5.494375756990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495603808561e0" y3="4.275120037680e0" z3="3.794095143149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254592474063e0" y3="4.978487818920e0" z3="4.653836969795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243312920009e0" y3="6.376810963005e0" z3="5.319531040523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476740807559e0" y3="7.111097847959e0" z3="3.994770814976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936273626941e0" y3="4.284784450187e0" z3="2.070369824723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721045909624e0" y3="4.978893948633e0" z3="3.867881268041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731443130298e0" y3="6.401787911980e0" z3="3.338829813150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927307256154e0" y3="7.069839809847e0" z3="7.774326491608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388513985874e0" y3="4.237728948652e0" z3="2.522310156600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151600684163e0" y3="4.961647947697e0" z3="2.461090332250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165376621553e0" y3="6.382567851387e0" z3="1.696467390387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391002254531e0" y3="7.049282242573e0" z3="7.339418876260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845459627117e0" y3="4.254961444625e0" z3="5.460125547172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615004426053e0" y3="4.954500515456e0" z3="4.315430603060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610802730293e0" y3="6.360247908880e0" z3="3.029078977346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851124470667e0" y3="7.050198963331e0" z3="2.691156746581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229775219102e1" y3="4.255320685039e0" z3="5.537878599845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107267824267e1" y3="4.970263020440e0" z3="6.348140640900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105604688257e1" y3="6.391745310233e0" z3="5.017905327917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230363517261e1" y3="7.118025477894e0" z3="4.133195508489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475645908227e1" y3="4.305244626517e0" z3="2.710398373521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354534089359e1" y3="4.984217060813e0" z3="4.825956416734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354186860432e1" y3="6.398722680856e0" z3="4.946115715990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476993333379e1" y3="7.098329793728e0" z3="3.523174029008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722043949272e1" y3="4.268092778488e0" z3="6.464432142063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598648861231e1" y3="4.987746291519e0" z3="2.027781418636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597607705289e1" y3="6.387852915866e0" z3="2.379304904389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718584331674e1" y3="7.125794842928e0" z3="-7.227035314772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967885131472e1" y3="4.272913507036e0" z3="1.284512321007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843682297218e1" y3="4.937134280709e0" z3="1.442058822231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848320495169e1" y3="6.381847000831e0" z3="-2.099806005100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968720267903e1" y3="7.105833661726e0" z3="3.509261219454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.688305149815e-2" y3="8.491573705469e0" z3="3.953190156474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227343648126e0" y3="9.221070067412e0" z3="3.714536977974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230071288987e0" y3="1.065450156013e1" z3="2.516778865795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.164002582477e-2" y3="1.137576800694e1" z3="6.000936577305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453969678923e0" y3="8.474504437371e0" z3="2.018627622266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201324521635e0" y3="9.166955359688e0" z3="9.552428657533e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219832072382e0" y3="1.064032174058e1" z3="-1.978465038025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489512061255e0" y3="1.135754573729e1" z3="8.032567667997e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899734182623e0" y3="8.462705550356e0" z3="-3.599962518895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633441244187e0" y3="9.208902101887e0" z3="-2.400838712811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687150025244e0" y3="1.065572956510e1" z3="-3.781627399709e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913326496872e0" y3="1.133847537671e1" z3="1.514253286290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416477771033e0" y3="8.475034569454e0" z3="-2.436000695716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157789444002e0" y3="9.240005124827e0" z3="-3.888838733958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151738022178e0" y3="1.064804918934e1" z3="2.937677628745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361850946249e0" y3="1.131595643947e1" z3="2.061844749609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838552825931e0" y3="8.451607288778e0" z3="-1.567889787729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622233391563e0" y3="9.220090428492e0" z3="4.331119982938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612224770264e0" y3="1.059107969958e1" z3="1.428400921775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856150559823e0" y3="1.131134188527e1" z3="1.708665538331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232106837215e1" y3="8.450864333217e0" z3="4.720076172955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111016039706e1" y3="9.194188975423e0" z3="-2.869743568599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108005947752e1" y3="1.064176547645e1" z3="-1.639005341595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228193657610e1" y3="1.134496690887e1" z3="6.305924755318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479309110638e1" y3="8.493974951081e0" z3="8.371486020924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355376226838e1" y3="9.124152367657e0" z3="-2.566780034876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353339499358e1" y3="1.069050103091e1" z3="-2.809987242846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477125126350e1" y3="1.137873965308e1" z3="-4.202780453350e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721234149905e1" y3="8.557683197443e0" z3="1.727425922122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598432602891e1" y3="9.236580070361e0" z3="7.040376514880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598586707047e1" y3="1.066499165046e1" z3="1.111140653398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722253744125e1" y3="1.133880817520e1" z3="1.080245209411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966077646006e1" y3="8.511393263355e0" z3="3.725390662835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842480608393e1" y3="9.229188351739e0" z3="2.912012142239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842501893038e1" y3="1.065410556554e1" z3="2.781586678329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966980615389e1" y3="1.136277061924e1" z3="2.735026117438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.299622138522e-3" y3="1.275513523402e1" z3="-2.792701400993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207913597599e0" y3="1.349682720800e1" z3="1.079113215775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228630537028e0" y3="1.490399398259e1" z3="2.852076721834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.820789259431e-2" y3="1.563603670304e1" z3="-3.450480027262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492587930389e0" y3="1.275269893012e1" z3="7.395380705167e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258653690483e0" y3="1.344524463072e1" z3="-2.871019481742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279328488605e0" y3="1.492118087904e1" z3="-3.655565701909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488892277054e0" y3="1.562514916644e1" z3="7.118909607256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911255710908e0" y3="1.275076928672e1" z3="3.212231949771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689191279387e0" y3="1.346529976393e1" z3="2.293664847856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682257211807e0" y3="1.490306908380e1" z3="2.433074904059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913353268983e0" y3="1.560206500177e1" z3="3.459476273663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373111733183e0" y3="1.273832827232e1" z3="3.658064792669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148046954527e0" y3="1.345529354565e1" z3="4.022354845665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152630016805e0" y3="1.487475771596e1" z3="3.760987998709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379267631798e0" y3="1.555114458140e1" z3="2.524366114285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847569089931e0" y3="1.272308830747e1" z3="2.529488133098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600257647156e0" y3="1.344294977580e1" z3="3.118038215974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582964684961e0" y3="1.484680210856e1" z3="2.166758540854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804841177896e0" y3="1.556980306093e1" z3="-1.683387782162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229386566426e1" y3="1.273809663125e1" z3="2.748699337415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106497218511e1" y3="1.341482548222e1" z3="2.410812049945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109176964318e1" y3="1.482816855858e1" z3="-1.033273909291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233286823182e1" y3="1.556575667913e1" z3="3.722811563469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472742964850e1" y3="1.277563907394e1" z3="1.834402329844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352623619655e1" y3="1.346711462880e1" z3="2.820786879212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352031143382e1" y3="1.490411003043e1" z3="2.361250333896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476901739893e1" y3="1.563508082589e1" z3="3.079875354701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724961602189e1" y3="1.278040631429e1" z3="-8.880743287647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596043810544e1" y3="1.352867566074e1" z3="-2.143812577704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599442545298e1" y3="1.494549707205e1" z3="3.215331346580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721841403607e1" y3="1.562587654238e1" z3="3.775355571097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967981538061e1" y3="1.278636012095e1" z3="2.316317414764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847526258992e1" y3="1.350712204033e1" z3="2.068012739447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846078085614e1" y3="1.490394874879e1" z3="2.948050580006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969029682424e1" y3="1.561300163102e1" z3="2.393853902959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.428801663361e-5" y3="1.710003226125e1" z3="-1.240715744591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230296552357e0" y3="1.776891238051e1" z3="2.820451847213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214959348041e0" y3="1.918017126681e1" z3="3.125949492339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.168453127033e-2" y3="1.987430676535e1" z3="2.209308824715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473077971371e0" y3="1.702641547668e1" z3="2.267994507458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267090524202e0" y3="1.777015473399e1" z3="1.519890601469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263817584702e0" y3="1.915259821955e1" z3="2.473342292743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504432309498e0" y3="1.986626650212e1" z3="2.614295032273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902748957349e0" y3="1.700498933343e1" z3="3.163382580752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702972563582e0" y3="1.772985423821e1" z3="3.573008234065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717756694999e0" y3="1.915807042488e1" z3="3.102714171437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945316331924e0" y3="1.987790812762e1" z3="2.039200842658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398580048669e0" y3="1.697898836110e1" z3="-8.505801630552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121357669840e0" y3="1.773065714673e1" z3="-1.021187334749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162917213337e0" y3="1.917692440007e1" z3="1.635996654417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383521067147e0" y3="1.985293555740e1" z3="9.449958523225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848854344011e0" y3="1.703008797422e1" z3="4.373905422330e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642612333167e0" y3="1.773211290594e1" z3="7.636233761886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630389411808e0" y3="1.913107692316e1" z3="9.622584711302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860874766251e0" y3="1.983361913794e1" z3="1.198154913139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230424361192e1" y3="1.698527144537e1" z3="-2.903570039973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105963066508e1" y3="1.771887791777e1" z3="-5.618530093686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108238963587e1" y3="1.912173977490e1" z3="6.886992630876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231357044675e1" y3="1.984814671777e1" z3="1.020094704029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479176815585e1" y3="1.703156330775e1" z3="2.316055494102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358930029615e1" y3="1.774156511497e1" z3="-1.838882521483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354615563426e1" y3="1.918046297800e1" z3="3.776994603506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475768516791e1" y3="1.987736389149e1" z3="3.409460311590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722478445153e1" y3="1.704437620812e1" z3="4.370823393392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599826977137e1" y3="1.774800815853e1" z3="3.293278872994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600564062385e1" y3="1.916268908865e1" z3="1.308686169157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721789902236e1" y3="1.984073951642e1" z3="8.229206739537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968601639216e1" y3="1.704958721171e1" z3="3.418209581681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845434770265e1" y3="1.775817183034e1" z3="4.283543795040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844823005937e1" y3="1.916852422607e1" z3="2.997894297358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967579846821e1" y3="1.988968511782e1" z3="2.387391674080e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.295071743712e-1" y3="1.652693248125e1" z3="-1.479230718024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680889962889e0" y3="1.730567667139e1" z3="-1.306774013288e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305101462396e1" y3="1.734564794003e1" z3="-1.485050336253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392019453571e0" y3="1.412777690637e1" z3="-1.578882443677e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041873639128e1" y3="1.509650294191e1" z3="-1.395435797520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659020836146e1" y3="1.323419524089e1" z3="-1.306684823738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.155546259634e0" y3="9.771775440547e0" z3="-1.356177791436e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902828123565e0" y3="8.883275752321e0" z3="-1.575493191149e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351441321204e1" y3="9.893474907190e0" z3="-1.475891308792e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111504482370e0" y3="8.743492649025e0" z3="-1.547706557366e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043421069877e1" y3="8.717227686650e0" z3="-1.481779667872e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788544718438e1" y3="6.765149234579e0" z3="-1.296621082566e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766047858896e0" y3="2.619271661823e0" z3="-1.563767253294e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502490446660e0" y3="2.636048768826e0" z3="-1.517109953039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394671459887e1" y3="2.635221744638e0" z3="-1.345185432611e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290223128892e0" y3="1.484049808551e0" z3="-1.428177910715e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771645336466e0" y3="1.522824184833e0" z3="-1.402823627123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658858841690e1" y3="2.514263544703e-1" z3="-1.599380196221e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0131,-.0158,.0281;-1.1879,.6943,-.0867;-1.1512,2.141,-.3426;.0338,2.8914,.0593;2.5164,-.0057,.0708;1.2711,.6819,-.2248;1.2782,2.1936,-.142;2.5159,2.8698,.1735;4.9517,.0176,.0323;3.7099,.7211,-.0051;3.6863,2.1445,.0074;4.9057,2.8915,-.2048;7.3789,-.014,-.0526;6.1812,.6893,-.1313;6.2082,2.1428,-.3619;7.4015,2.8744,.0269;9.882,-.0168,.1046;8.6498,.6863,-.2281;8.6615,2.1878,-.089;9.8652,2.8529,.374;12.3044,-.0109,.2097;11.0677,.7008,.2203;11.0667,2.1384,.3635;12.2775,2.8607,.4074;14.722,.0169,-.0461;13.5187,.6934,.1039;13.4729,2.1509,-.0481;14.7436,2.9026,-.1244;17.2479,-.0282,-.3356;15.9408,.7397,-.4015;15.9954,2.168,-.1409;17.1944,2.8362,-.0729;19.6964,.0244,.0175;18.4705,.7393,-.135;18.4273,2.117,-.156;19.6608,2.8788,-.295;.0149,4.246,.3264;-1.2347,4.9567,.3428;-1.2312,6.3829,.5045;-.0017,7.0935,.5494;2.4956,4.2751,.3794;1.2546,4.9785,.4654;1.2433,6.3768,.532;2.4767,7.1111,.3995;4.9363,4.2848,.207;3.721,4.9789,.3868;3.7314,6.4018,.3339;4.9273,7.0698,.0777;7.3885,4.2377,.2522;6.1516,4.9616,.2461;6.1654,6.3826,.1696;7.391,7.0493,.0734;9.8455,4.255,.546;8.615,4.9545,.4315;8.6108,6.3602,.3029;9.8511,7.0502,.2691;12.2978,4.2553,.5538;11.0727,4.9703,.6348;11.056,6.3917,.5018;12.3036,7.118,.4133;14.7565,4.3052,.271;13.5453,4.9842,.4826;13.5419,6.3987,.4946;14.7699,7.0983,.3523;17.2204,4.2681,.0646;15.9865,4.9877,.2028;15.9761,6.3879,.2379;17.1858,7.1258,-.0723;19.6789,4.2729,.1285;18.4368,4.9371,.1442;18.4832,6.3818,-.021;19.6872,7.1058,.3509;-.0269,8.4916,.3953;-1.2273,9.2211,.3715;-1.2301,10.6545,.2517;-.0216,11.3758,.06;2.454,8.4745,.2019;1.2013,9.167,.0096;1.2198,10.6403,-.1978;2.4895,11.3575,.008;4.8997,8.4627,-.36;3.6334,9.2089,-.2401;3.6872,10.6557,-.0038;4.9133,11.3385,.1514;7.4165,8.475,-.2436;6.1578,9.24,-.3889;6.1517,10.648,.0294;7.3619,11.316,.2062;9.8386,8.4516,-.1568;8.6222,9.2201,.0433;8.6122,10.5911,.1428;9.8562,11.3113,.1709;12.3211,8.4509,.0472;11.1102,9.1942,-.287;11.0801,10.6418,-.0164;12.2819,11.345,.0631;14.7931,8.494,.0837;13.5538,9.1242,-.2567;13.5334,10.6905,-.281;14.7713,11.3787,-.0042;17.2123,8.5577,.1727;15.9843,9.2366,.0704;15.9859,10.665,.0111;17.2225,11.3388,.108;19.6608,8.5114,.3725;18.4248,9.2292,.2912;18.425,10.6541,.2782;19.6698,11.3628,.2735;-.0083,12.7551,-.0279;-1.2079,13.4968,.1079;-1.2286,14.904,.0285;-.0182,15.636,-.345;2.4926,12.7527,.074;1.2587,13.4452,-.2871;1.2793,14.9212,-.3656;2.4889,15.6251,.0712;4.9113,12.7508,.3212;3.6892,13.4653,.2294;3.6823,14.9031,.2433;4.9134,15.6021,.3459;7.3731,12.7383,.3658;6.148,13.4553,.4022;6.1526,14.8748,.3761;7.3793,15.5511,.2524;9.8476,12.7231,.2529;8.6003,13.4429,.3118;8.583,14.8468,.2167;9.8048,15.5698,-.1683;12.2939,12.7381,.2749;11.065,13.4148,.2411;11.0918,14.8282,-.1033;12.3329,15.5658,.0372;14.7274,12.7756,.1834;13.5262,13.4671,.2821;13.5203,14.9041,.2361;14.769,15.6351,.308;17.2496,12.7804,-.0888;15.9604,13.5287,-.0214;15.9944,14.9455,.3215;17.2184,15.6259,.3775;19.6798,12.7864,.2316;18.4753,13.5071,.2068;18.4608,14.9039,.2948;19.6903,15.613,.2394;.0001,17.1,-.1241;-1.2303,17.7689,.282;-1.215,19.1802,.3126;.0217,19.8743,.2209;2.4731,17.0264,.2268;1.2671,17.7702,.152;1.2638,19.1526,.2473;2.5044,19.8663,.2614;4.9027,17.005,.3163;3.703,17.7299,.3573;3.7178,19.1581,.3103;4.9453,19.8779,.2039;7.3986,16.979,-.0851;6.1214,17.7307,-.0102;6.1629,19.1769,.1636;7.3835,19.8529,.0945;9.8489,17.0301,.0044;8.6426,17.7321,.0764;8.6304,19.1311,.0962;9.8609,19.8336,.1198;12.3042,16.9853,-.2904;11.0596,17.7189,-.0562;11.0824,19.1217,.0689;12.3136,19.8481,.102;14.7918,17.0316,.2316;13.5893,17.7416,-.1839;13.5462,19.1805,.0378;14.7577,19.8774,.0341;17.2248,17.0444,.4371;15.9983,17.748,.3293;16.0056,19.1627,.1309;17.2179,19.8407,.0823;19.686,17.0496,.3418;18.4543,17.7582,.4284;18.4482,19.1685,.2998;19.6758,19.8897,.2387;-.1295,16.5269,-1.4792;6.6809,17.3057,-1.3068;13.051,17.3456,-1.4851;1.392,14.1278,-1.5789;10.4187,15.0965,-1.3954;16.5902,13.2342,-1.3067;1.1555,9.7718,-1.3562;6.9028,8.8833,-1.5755;13.5144,9.8935,-1.4759;4.1115,8.7435,-1.5477;10.4342,8.7172,-1.4818;17.8854,6.7651,-1.2966;-1.766,2.6193,-1.5638;5.5025,2.636,-1.5171;13.9467,2.6352,-1.3452;1.2902,1.484,-1.4282;8.7716,1.5228,-1.4028;16.5886,.2514,-1.5994;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5999722</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4302646</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0371665</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6545467</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5871622</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0136061</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5976362</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4703557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5977168</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5268447</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291336</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5976368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5872478</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974889</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5937895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5954767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313972</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974686</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5963477</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5968640</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314099</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974299</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5971562</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314097</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.597045</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.050304634439e-3 3.653841564487e-2 6.024332234337e-3 -1.764412941735e-3 1.882403013357e-2 -1.778140730998e-2 -3.127183823331e-2 -2.294338637273e-2 1.673320527768e-3 -1.238323808348e-2 2.544070312474e-2 -1.570616215680e-3 -3.831524238056e-3 2.072487207989e-2 -9.341680057953e-3 1.543698708510e-2 8.901103792795e-3 -3.419015226081e-3 -5.995980958807e-3 -9.216660402030e-3 -2.400943932156e-2 4.807571014216e-3 2.249915040269e-2 -1.206268078861e-2 -9.695543249013e-4 -1.110240596037e-2 2.405661947366e-2 -3.357895605556e-3 1.126638177797e-2 3.508955631401e-4 3.246125298907e-2 -3.042040578810e-2 -2.294387788765e-2 -1.861669079829e-2 1.538993086947e-2 -7.324775792390e-3 -4.451899937447e-2 4.545264959892e-3 1.191451837304e-2 1.077983222579e-2 -1.249122262709e-3 3.772394942941e-3 3.982509185541e-2 -2.091116623023e-2 1.866164208819e-2 2.254464733804e-2 2.131225903947e-2 4.194815058740e-2 2.751051939889e-2 2.156962821798e-2 
1.308697770702e-2 2.029067040021e-2 -3.142443359436e-2 -1.358969654622e-2 -8.081625319283e-3 5.240493023591e-2 -1.225112373854e-2 2.803082714682e-2 3.016121734089e-3 8.495064094374e-3 -3.095093067292e-2 5.838210668162e-3 2.575907530420e-2 -1.877327727947e-3 4.076429196870e-3 3.587604480839e-3 -3.222588745790e-2 1.018961607193e-2 -7.854942305172e-3 -1.773307468509e-2 2.029578231631e-2 -1.035551728924e-2 -4.559217398576e-2 -4.656287030345e-2 2.081166006037e-2 -4.373536907322e-3 7.569358891334e-5 -1.622589084372e-2 -2.517017911425e-2 1.890705353032e-3 -3.755658413785e-3 4.359005265737e-2 5.035612604645e-2 1.641705259276e-2 -4.690251619029e-2 -3.380496262328e-2 3.331660811312e-3 2.919725051439e-2 -1.064187410877e-2 8.732238230564e-3 -2.832846840713e-2 2.364831512844e-3 -2.693683825762e-2 1.616539272394e-2 1.694009219267e-2 9.562076234924e-3 3.282491782455e-2 1.389150913183e-2 -1.547764948878e-2 -1.929651497832e-2 4.574433612496e-2 -1.443280191533e-2 1.174226815074e-2 -5.277379779811e-2 8.980104863396e-3 
2.764570129659e-2 1.285711101095e-2 4.251506315662e-3 -6.807339287806e-4 -5.117415690440e-2 -9.341854512516e-3 -9.870876099360e-4 1.594752835151e-2 8.704927952285e-3 1.999981433627e-2 2.499438357597e-3 7.708246447402e-3 4.723454002023e-3 -1.743112408072e-2 2.290423252159e-3 2.520837466168e-2 -3.147413676226e-2 1.093415914741e-2 2.277481002361e-2 -1.040525482032e-2 -1.532627565473e-2 -1.208404221474e-3 1.483568899352e-3 -3.293862442239e-2 9.861041662466e-3 -5.175264598105e-2 2.749473689105e-2 -3.133540169520e-3 2.885377519374e-2 -2.947913221068e-2 1.234854526164e-4 1.127030811418e-2 4.475311554416e-3 -1.421127880057e-2 -8.957523976724e-3 9.873671959088e-3 2.982944203220e-3 -1.326341949540e-3 3.148758592848e-2 -3.040943671441e-3 1.806782720292e-2 5.567677120207e-3 1.288006488943e-2 -2.711723356452e-2 -2.171651321525e-2 -9.773953771138e-3 -5.215134352604e-3 -6.208814332273e-3 7.716422255204e-3 1.585425784120e-2 2.589254348169e-3 -1.341375070651e-3 -2.556518555827e-2 -3.776010647307e-3 -3.927223984344e-2 
-3.018629827209e-3 2.318578338776e-3 -2.494669559292e-2 -1.428411935110e-2 1.242459120756e-2 -2.350075649107e-2 2.577249593526e-2 -9.449431969187e-3 -3.196542069156e-2 1.017026822557e-2 -2.387580742714e-2 2.968169528842e-2 6.113201749139e-3 -1.336204818841e-2 1.659250442706e-2 -3.528133451319e-2 -1.858084254874e-2 9.463646082723e-3 1.279092929052e-4 -5.336017081156e-3 -3.443146588281e-2 -2.951108457303e-2 -3.022627840842e-2 4.004331511747e-2 1.133331690494e-2 -2.639661709305e-2 -6.236648410578e-3 -2.384719209339e-2 -1.037267107838e-2 9.501867783494e-3 -1.384054763155e-2 2.662580898642e-2 6.375213843320e-3 -1.025870146325e-3 1.132980172257e-2 -7.477965964501e-3 4.323087132442e-3 -1.761522524581e-2 -2.496192344108e-2 -3.125941986199e-3 2.013955531573e-2 2.277341671967e-2 7.480511441208e-4 2.043466710383e-3 -9.415316548881e-3 -1.844366743378e-2 -9.685952178615e-4 -1.975897334706e-2 7.239537916381e-3 -1.324355151610e-2 1.555700297186e-2 9.441897115845e-3 2.966924614843e-3 -2.423208392492e-2 -1.036014356479e-2 
6.679243027090e-3 -2.902470696411e-2 9.640053732641e-3 -9.016112553242e-3 6.640659783633e-3 -6.798392378563e-3 -1.038738972854e-2 1.784408618233e-2 -8.298603227903e-3 -7.332585424276e-3 -1.954561211831e-2 -5.354246744256e-4 -3.304073644078e-4 1.894857037434e-2 4.808061768516e-2 -1.319332322888e-3 -3.450439199993e-2 6.601496905554e-3 1.366800589311e-3 4.398672168373e-3 6.736627371936e-3 -6.541177240483e-3 3.486346600376e-3 -3.918115065697e-3 -6.989109355631e-3 -1.255235824606e-2 -7.208123081006e-3 -2.647420298847e-2 7.755494674894e-3 -3.306601077114e-2 -3.769148057314e-2 -3.132681360000e-3 -1.182528067118e-2 -3.676540386009e-3 2.738214260392e-2 -3.216919232125e-2 -2.579030048994e-2 -1.081289427663e-2 -2.460740480393e-3 -5.721944436785e-3 4.906506263898e-4 8.543691010551e-4 -4.746204063258e-3 4.566151192748e-3 1.376320254808e-2 -1.267973825324e-2 -5.605258517734e-3 -2.977522039817e-2 -3.680615416833e-2 -1.421625797471e-2 -2.946577240712e-3 2.213217220677e-2 2.027448935446e-2 1.192594137173e-2 1.068888340800e-2 
-1.506600686448e-2 3.604440314677e-2 -8.010392878724e-3 1.759888023657e-3 -1.220351797114e-2 -1.421680114043e-2 6.581981001244e-3 -9.244302684405e-3 1.998416148576e-2 -2.928596290123e-3 8.887930631770e-3 1.273673750451e-2 2.914094032431e-3 9.331751388046e-3 -1.333612685186e-2 4.474992381904e-2 -4.364761123409e-3 -1.713779971775e-2 2.034288870886e-2 -1.266759779763e-2 4.793834584181e-2 9.083353383031e-3 1.431907570454e-2 1.151201959704e-2 -6.903440903921e-3 4.049706399473e-3 -2.242262556237e-2 8.498068027275e-3 5.949497509152e-3 -9.535666778958e-3 2.374359183098e-2 -1.008797979858e-2 5.508375164842e-3 3.022606954204e-4 -2.307755371845e-3 1.985521042015e-2 -7.588131050058e-3 -4.632712859420e-3 1.532924405028e-3 2.871314940152e-3 -9.567047114781e-3 2.063806900642e-2 2.154466509817e-2 3.757249652270e-2 -2.508620846605e-3 -3.339144878365e-2 1.217620179641e-2 -7.599328213841e-3 6.290854264579e-2 2.323933829287e-2 8.899792400071e-3 -2.869376074106e-2 -8.924934855996e-3 -1.455228904033e-3 1.391129562820e-2 
-2.986718695869e-3 6.014323360593e-4 -3.033032879224e-2 2.234896024404e-3 3.608310891523e-2 3.181515616116e-2 -1.315937172007e-2 5.430710254780e-3 -1.236773083754e-2 3.103796281586e-3 2.482136538483e-2 3.821966404230e-3 3.386729742288e-2 -8.529157166281e-4 8.221399362426e-3 -1.874406870832e-2 -2.127524207859e-2 7.875273424024e-3 -8.068637806942e-3 -4.464113510597e-2 2.772556681950e-2 1.918877798975e-2 3.237624843857e-2 5.611815204685e-3 1.883163391245e-2 -1.601467774513e-2 1.501542548971e-2 -1.518400311226e-2 8.624682274556e-3 -9.675602230905e-3 -1.537408333443e-2 1.482786106553e-3 1.915106494388e-3 -4.580242977777e-3 4.906012109030e-3 -4.722397216764e-3 2.646438516425e-3 -1.828526510397e-2 -7.242636261270e-3 -9.624353582711e-3 -3.136911726736e-2 -1.941162042289e-2 1.088692824996e-2 -1.133650958092e-2 -3.780234820739e-3 -1.683693551012e-2 5.970387256417e-5 -4.542743400321e-2 -7.480951442402e-3 9.386808173615e-3 1.167429115068e-3 8.663832608496e-3 -3.272830967720e-3 2.829115674941e-2 -2.428045518861e-2 
-2.082305689449e-2 -1.432006836203e-2 4.122617201147e-2 1.806813868282e-2 -5.868052010151e-2 2.742083276026e-2 2.094647020489e-3 4.278010392706e-2 6.397689603007e-4 5.818831272370e-3 3.838526612201e-3 -2.329737647160e-3 3.457082934498e-3 1.714718266626e-2 -2.040783061225e-2 1.834757396596e-2 8.652966240997e-3 2.094214621739e-2 -2.254963251750e-2 -2.841300754180e-5 1.172576634043e-2 -4.074849715808e-3 3.387761616686e-3 -1.844115110012e-2 -8.694814061039e-3 2.735920676994e-2 -2.978044238438e-2 1.405846781700e-2 -1.596695514922e-2 6.943382911389e-3 -1.010062859873e-2 7.592514675679e-3 2.192965385048e-2 1.198264225531e-2 -2.858990158640e-3 -1.238415616234e-2 -8.170673424374e-3 -1.360630111938e-2 -1.051539663270e-2 8.835581260483e-3 2.536638472432e-2 1.215210576085e-2 2.510909887888e-2 1.783714911400e-2 3.519897472670e-2 1.908910626666e-2 -3.519162484697e-3 6.994511193329e-3 1.688792149407e-2 -4.013301793675e-2 1.996341457785e-2 2.912373496112e-2 -9.397843480366e-3 3.538672985151e-2 1.713820781173e-2 
-3.626591968022e-2 -5.956704818235e-2 5.071398308189e-3 3.143231317509e-3 1.031526076472e-2 1.884301289273e-2 1.776370965719e-2 -3.852299659454e-2 1.724614152327e-2 -1.121688879368e-3 1.082175444160e-2 -8.932165508417e-3 -1.570411314194e-2 -2.941781010907e-2 -8.019614674078e-3 1.497674171484e-2 4.044759355867e-2 1.796142410895e-3 -3.233204525881e-2 2.772037490573e-3 -9.550570479531e-3 -2.668304548953e-2 -3.802194852849e-3 1.011472548474e-2 2.492630700728e-2 8.803142788868e-4 -7.321820652771e-3 2.373003135998e-2 1.648431626911e-2 -6.539573907513e-3 9.938465609718e-3 -9.633980256186e-5 -1.268997460989e-2 -2.519302008796e-5 -3.698299553642e-2 -9.518169112760e-5 1.769080038799e-2 4.821747174105e-3 -2.144735449000e-2 -1.338305773623e-2 -2.751290770491e-3 6.521479447336e-3 1.251233494999e-2 1.087746823317e-2 9.220607372104e-3 9.621164949680e-3 -3.147079873664e-3 2.284396653972e-2 1.832289765154e-2 4.589208678373e-2 -1.710081650330e-2 -6.818102189848e-3 -2.177199824878e-2 -8.649866120236e-3 6.016070942526e-4 
-7.424436805592e-3 1.081071643967e-2 1.090374823882e-2 6.076753622416e-3 2.306762589997e-2 7.562563472624e-3 1.408956196429e-3 4.039566831742e-2 -1.632300534442e-2 -3.887802461972e-2 2.175648559019e-2 1.832308673917e-2 6.392003221202e-3 1.567091451923e-2 -3.633140989608e-2 1.110821584717e-2 -2.245648998146e-2 -1.947581845740e-2 1.690243448036e-2 1.881108362797e-2 -1.853057166455e-2 -2.433154831041e-2 -1.462253328074e-2 -6.646388488245e-4 1.001160813478e-2 2.101142106913e-2 2.385511756955e-2 -3.251366172459e-2 -2.520160216209e-3 2.565263202215e-2 -9.100470472456e-4 -1.809353155177e-2 8.580474012718e-3 1.446286853093e-2 -1.386024106679e-2 1.810233997978e-2 1.712400737649e-2 -1.024047453088e-2 5.328439957763e-2 3.686032952197e-2 -5.412075403315e-3 -1.390266800823e-2 -2.030551419510e-2 -1.072521901633e-2 -3.216407694893e-2 3.820656200241e-2 -3.123816815317e-2 -5.784342091311e-2 -1.392425013059e-2 -1.628990384752e-2 3.252661679882e-2 1.123365905217e-2 1.174917818252e-2 -2.993732979050e-2 -1.976868061121e-2 
4.651431785119e-3 -6.910464823345e-3 -1.136539946432e-2 -4.353440744886e-2 -1.624940088839e-2 3.621034159555e-2 4.293563562392e-2 1.166287296649e-2 1.493001405124e-2 1.387685885302e-2 1.857280563616e-2 -3.407148332952e-3 -8.046956590551e-3 -8.018814487902e-3 -9.388577980996e-3 1.274029044582e-2 -1.311750750738e-2 -3.695635692409e-2 4.805894064771e-3 3.156783416840e-2 -5.471694961810e-4 -6.210052789409e-3 -1.090096134073e-2 1.130560580356e-2 5.845032807875e-2 -3.864839461056e-3 -3.158182645385e-3 1.390780782098e-2 -9.433811876606e-3 1.768193547517e-2 -3.027226902381e-4 -1.233642077469e-2 -9.701806261567e-5 1.078240296674e-2 2.006904804928e-2 -2.043724010115e-3 -4.963774404243e-3 6.061121900361e-3 -1.208127180409e-2 -1.190642481525e-2 4.677783003609e-3 -1.871373615253e-2 -1.034000086443e-2 -1.337375817819e-2 -8.204464629918e-3 2.610626902811e-2 -2.924288723978e-3 1.310962775404e-2 -8.251295963397e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">4.422235731621e-2 5.418882860201e-2 6.739817378560e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.290854264579e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.987535679133e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.290854264579e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016827725812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946905558923e-1 5.090295844090e-1 4.628165421506e-1 7.533376201185e-1 4.550632160426e-1 5.031026982563e-1 1.861507690104e-1 4.886681069738e-1 4.911409527209e-2 3.229892885686e-2 5.846066036237e-3 3.099787684449e-2 4.571166594839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021750780591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020700967916e-1 5.041535690835e-1 4.684671933374e-1 7.628031322821e-1 4.576771909701e-1 4.731528295196e-1 1.828626902301e-1 5.082224540915e-1 4.625837754684e-2 2.656364259412e-2 5.588411764151e-3 3.511797284668e-2 4.881321953281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988297228027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896335857290e-1 5.860311508515e-1 3.928285661446e-1 5.775012137357e-1 4.016576073079e-1 5.362741428438e-1 3.058956464301e-1 5.097242809569e-1 4.931127594320e-2 6.436171067421e-2 6.282360716035e-2 5.645085853441e-2 5.580358171491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034178724684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152108586920e-1 4.990911091358e-1 4.687468266133e-1 7.550477994760e-1 4.931207078778e-1 4.950890715986e-1 1.932609305930e-1 4.553117605175e-1 4.807741449623e-2 2.878256046959e-2 1.213800241355e-2 2.554012062777e-2 4.476156217336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013451682734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948557956409e-1 5.092331584129e-1 4.524596258752e-1 7.588738510038e-1 4.593059428786e-1 5.047597416194e-1 1.864383505144e-1 4.868137020189e-1 4.774340484294e-2 3.115912013161e-2 6.023898991772e-3 2.921639725961e-2 4.656869354422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995669069343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988039671309e-1 5.819467122954e-1 3.980159608133e-1 5.948404112596e-1 3.970049940862e-1 4.915404174597e-1 2.925462570364e-1 5.557589219276e-1 5.692714780642e-2 5.727369774951e-2 5.915209897687e-2 6.206341311092e-2 4.979506969021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982437074245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969985371423e-1 5.846862838117e-1 3.987522203305e-1 5.804648941687e-1 3.872805117162e-1 5.013796129382e-1 2.868747097295e-1 5.642638685514e-1 5.286354741057e-2 4.909030609439e-2 6.554553427020e-2 6.436308579579e-2 4.987396228597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018165081439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900046180088e-1 5.108078691071e-1 4.582913842283e-1 7.612519200976e-1 4.616376995882e-1 4.964089570567e-1 1.904300263455e-1 4.853816936597e-1 4.770058585202e-2 3.179536208792e-2 6.933818957845e-3 3.054852571700e-2 4.697262073275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989182784155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795008201110e-1 5.180318017457e-1 4.554805161076e-1 7.507078103551e-1 4.335266425794e-1 4.974520835071e-1 1.811600586223e-1 5.107557770833e-1 4.717415435925e-2 3.086826983112e-2 3.761803456114e-3 3.408154224349e-2 4.668150415359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998217863367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758087748964e-1 5.205378358037e-1 4.431196562765e-1 7.521096221551e-1 4.522810400310e-1 5.040584248845e-1 1.799475702341e-1 5.024763198763e-1 4.665702720410e-2 3.507156726941e-2 3.344309042668e-3 3.424968475681e-2 4.855603093680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008341753444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946946600384e-1 5.102098641020e-1 4.292964087316e-1 7.449562302686e-1 4.732354615339e-1 5.157181754698e-1 1.904122092725e-1 4.839550836159e-1 4.637957736959e-2 3.484176004480e-2 6.998871351185e-3 2.850844877949e-2 4.913500286573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973629838313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925245871142e-1 5.844666189822e-1 4.050883446683e-1 5.660223731710e-1 3.866390290342e-1 5.411821152390e-1 2.985114313699e-1 5.216856400580e-1 4.903829475166e-2 5.736371804678e-2 6.934758490426e-2 5.137847861676e-2 5.038162235642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019609886435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981690017965e-1 5.062460620085e-1 4.620093948446e-1 7.692299491889e-1 4.523056511939e-1 4.990307475192e-1 1.792217450918e-1 4.916746250831e-1 4.835168478278e-2 3.191592681501e-2 4.186674479721e-3 3.044358039374e-2 4.682484323773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019274737026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002417396183e-1 5.054342681403e-1 4.669543389665e-1 7.586753197799e-1 4.610839622605e-1 4.738898555297e-1 1.838846770071e-1 5.073243628578e-1 4.521775242483e-2 2.709759395064e-2 5.207818019163e-3 3.557347003493e-2 4.868957843641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996832041337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916321955209e-1 5.830265503723e-1 3.947367222161e-1 5.973392891799e-1 4.063664536859e-1 5.331269735026e-1 3.026259883162e-1 4.988921309591e-1 5.104160991841e-2 6.285713826001e-2 5.800236471023e-2 5.952759249595e-2 5.765703219939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033381744418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156157595225e-1 4.984978221833e-1 4.665814040926e-1 7.576471443029e-1 4.772679367747e-1 4.966682044561e-1 1.949626203620e-1 4.658387293947e-1 4.793000007178e-2 2.979462126089e-2 1.066700596563e-2 2.574527970097e-2 4.616521633013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012577570712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952455851426e-1 5.099123579046e-1 4.535155825457e-1 7.549973842474e-1 4.668401931792e-1 5.059485088883e-1 1.844127137446e-1 4.805617260731e-1 4.735962802398e-2 3.302208577527e-2 5.761441505174e-3 2.841350667998e-2 4.658685700250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992134564013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952864353652e-1 5.838793585537e-1 3.877066485365e-1 6.010074863894e-1 3.961467364693e-1 4.985695730278e-1 2.914076931813e-1 5.533991852064e-1 5.843453332983e-2 5.910557629925e-2 5.629333708810e-2 6.058175035035e-2 5.031625021550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978205663849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953502807831e-1 5.848415927498e-1 4.093129487845e-1 5.630565281573e-1 3.932252528748e-1 4.986958528531e-1 2.967895465333e-1 5.573098071802e-1 5.104102083219e-2 4.652200050007e-2 6.927401040574e-2 6.440916591708e-2 4.837765627764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013025940447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918897672409e-1 5.103351190860e-1 4.628734536515e-1 7.478267673394e-1 4.676391021292e-1 4.959362415181e-1 1.977709506624e-1 4.773398300897e-1 4.756245993297e-2 3.057390794403e-2 8.506966630634e-3 2.908826961318e-2 4.568310460885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997949644998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791832097277e-1 5.182553873741e-1 4.480415218932e-1 7.605700750587e-1 4.439335462988e-1 5.060702168084e-1 1.743022002693e-1 5.034936679780e-1 4.800784435380e-2 3.235461563289e-2 2.017297953607e-3 3.481257731558e-2 4.690748433365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000097983944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833439496205e-1 5.159593613716e-1 4.460422172408e-1 7.549552483084e-1 4.517323672181e-1 4.980847268862e-1 1.797380025915e-1 5.047356293079e-1 4.553290198690e-2 3.319231743949e-2 3.353086330300e-3 3.475782041221e-2 4.867035522977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994215204121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792850149506e-1 5.190633556191e-1 4.399032283671e-1 7.479945906906e-1 4.483916515140e-1 5.036669741177e-1 1.810331426231e-1 5.076300700755e-1 4.544817996515e-2 3.295456298880e-2 3.214165788540e-3 3.554608056069e-2 5.008418686057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016807707349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948898078489e-1 5.098874226260e-1 4.547408135548e-1 7.554606836634e-1 4.900074568357e-1 5.002338993659e-1 1.878354931146e-1 4.639762730521e-1 4.660945499970e-2 3.181610053130e-2 8.310892464021e-3 2.681376767636e-2 4.622564161645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010667959002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968659661555e-1 5.086132639869e-1 4.510763878025e-1 7.394417140429e-1 4.702613319072e-1 5.021345924750e-1 1.937606293521e-1 4.858166157870e-1 4.672321284468e-2 3.406989119799e-2 7.099206261021e-3 2.757784711360e-2 4.722730007571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024102994943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983219093330e-1 5.056568397913e-1 4.647333233518e-1 7.750505182613e-1 4.544307654128e-1 4.786219526480e-1 1.774364785417e-1 5.076526318042e-1 4.665012046349e-2 2.660676830088e-2 4.693903562944e-3 3.509683727525e-2 4.915094619622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984747855184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924361457308e-1 5.883987508796e-1 3.836236743631e-1 5.627816494763e-1 4.226267963721e-1 5.448089017652e-1 2.985327169054e-1 5.093642048886e-1 4.713585248796e-2 6.424471350320e-2 6.752470745314e-2 5.011603071829e-2 5.315371064055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973672193200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888335688591e-1 5.896022304608e-1 4.013343395562e-1 5.929307050629e-1 3.653840674007e-1 5.417438566125e-1 2.841228317007e-1 5.301952448330e-1 5.238269590312e-2 5.376899698515e-2 5.491859897564e-2 6.583739823928e-2 5.261765861045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982706614697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997484448057e-1 5.800662201135e-1 4.032308409521e-1 5.824976931036e-1 4.013135787806e-1 5.348584970801e-1 2.962845028182e-1 5.071381582814e-1 4.981053097281e-2 5.728634105291e-2 6.531848218249e-2 5.383589473481e-2 5.131742981877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992582911224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938564731762e-1 5.814853446975e-1 3.983381107813e-1 5.899952839134e-1 4.039381855358e-1 5.325862944581e-1 3.013207311830e-1 5.056336422464e-1 5.066567804237e-2 6.443370597872e-2 5.985202155047e-2 5.530946074084e-2 5.516797891956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033543573200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159296717375e-1 4.969785218670e-1 4.643731091954e-1 7.800880518142e-1 4.631166065112e-1 4.763749024216e-1 1.745636030600e-1 5.019895428810e-1 4.704116585042e-2 2.680923407034e-2 5.999149050977e-3 3.193375007597e-2 4.834626466444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000531430665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762869412162e-1 5.175469421892e-1 4.469586091545e-1 7.538445871532e-1 4.461682820888e-1 4.980920581793e-1 1.830480559562e-1 5.094568076748e-1 4.636337194875e-2 3.403483597170e-2 2.520608464362e-3 3.789577481530e-2 4.831455585250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994562987420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788853976995e-1 5.175135405060e-1 4.560518324734e-1 7.476171503551e-1 4.370986979020e-1 4.954161105090e-1 1.848449064023e-1 5.108179437576e-1 4.703847289579e-2 3.237893817406e-2 4.086580318440e-3 3.589286073770e-2 4.692055568904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012311695704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923104215712e-1 5.104104921604e-1 4.395328420467e-1 7.561528059197e-1 4.706736253031e-1 5.165015502621e-1 1.848134749356e-1 4.783414862068e-1 4.960392423755e-2 3.504528634449e-2 5.386232364699e-3 2.764516923391e-2 4.589438511765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009834833862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969704324826e-1 5.082324316430e-1 4.430447735938e-1 7.591840676728e-1 4.620796317767e-1 5.140935052550e-1 1.803456709791e-1 4.833577867367e-1 4.980185158832e-2 3.360025678774e-2 4.810468034437e-3 2.874451054256e-2 4.556944676915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973127016032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896746390591e-1 5.866907554596e-1 4.013759342607e-1 5.770743203857e-1 3.814948836334e-1 5.387936954011e-1 2.952841954184e-1 5.250718735859e-1 5.078839122947e-2 5.678370229909e-2 6.351637065726e-2 5.537913970673e-2 5.119911493557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995520482575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808665619011e-1 5.160451948103e-1 4.600862726498e-1 7.509949831969e-1 4.464276577685e-1 4.940560454382e-1 1.869948150056e-1 4.948938946265e-1 4.817155546497e-2 3.456129802773e-2 4.598562216015e-3 3.249432279683e-2 4.532931867275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997327729199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827457852766e-1 5.153638471900e-1 4.486286065252e-1 7.586075744254e-1 4.541024186890e-1 4.947380530487e-1 1.807635911164e-1 4.993804560215e-1 4.638970399204e-2 3.188667426649e-2 4.276497194530e-3 3.360237815192e-2 4.684214330123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000412716500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798596421815e-1 5.178421053682e-1 4.486752435054e-1 7.597014822616e-1 4.580136719650e-1 4.985953537470e-1 1.763367126652e-1 4.966066584093e-1 4.635815668556e-2 3.424909893052e-2 2.730484228726e-3 3.362471728227e-2 4.781938927011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996306783278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827467329232e-1 5.167353564423e-1 4.551141285211e-1 7.627429138906e-1 4.431065369529e-1 4.970680255461e-1 1.726715674610e-1 5.021012038409e-1 4.768140375905e-2 3.502942239088e-2 1.975080507189e-3 3.278580540492e-2 4.654860563790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000529635538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833143795986e-1 5.146405062978e-1 4.515908624317e-1 7.665983594288e-1 4.473943359681e-1 4.932888815332e-1 1.747339137259e-1 5.042175225638e-1 4.598811620618e-2 3.458775064874e-2 2.904461642560e-3 3.351188830952e-2 4.775865718354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998239636388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867425664202e-1 5.140358828344e-1 4.511177089178e-1 7.655202639452e-1 4.529709611783e-1 5.044861806553e-1 1.675456399571e-1 4.922063280524e-1 4.849899489283e-2 3.533449396672e-2 2.517964592063e-3 3.221853834358e-2 4.504411263170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000971849179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870146350371e-1 5.135399619256e-1 4.488150081974e-1 7.707400451301e-1 4.553335200620e-1 5.046282870080e-1 1.678319541526e-1 4.901190915881e-1 4.847708423381e-2 3.553856683706e-2 2.018615147670e-3 3.169334064663e-2 4.522173921285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992118394438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798770681764e-1 5.169105989551e-1 4.527625781250e-1 7.468640761983e-1 4.458383724874e-1 5.019696200562e-1 1.884332834625e-1 4.945047220568e-1 4.880665948197e-2 3.540101061366e-2 3.730522159187e-3 3.151530827385e-2 4.550457439186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013692726066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919283506823e-1 5.101177329699e-1 4.808030427062e-1 7.446736970333e-1 4.410755590926e-1 4.640232871728e-1 1.975399466393e-1 5.215457253918e-1 4.556421328817e-2 2.475372851216e-2 7.935405440546e-3 3.560964258623e-2 4.812239455061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999745104142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785506866400e-1 5.179252468964e-1 4.462921588533e-1 7.607345400793e-1 4.467379713421e-1 5.020065248415e-1 1.759748441579e-1 5.052230526640e-1 4.723369825815e-2 3.340032116991e-2 2.306155167714e-3 3.583465330240e-2 4.752525076969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993080999478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810016799712e-1 5.181842512271e-1 4.490689238287e-1 7.454174417948e-1 4.484488520820e-1 4.985973118393e-1 1.839780844064e-1 5.043768741567e-1 4.692329776268e-2 3.271946161735e-2 4.414713171001e-3 3.274013672923e-2 4.720997089168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015278569153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998152736900e-1 5.049383822778e-1 4.933010736144e-1 7.387793962935e-1 4.486721537717e-1 4.529729368062e-1 2.019692393262e-1 5.135832127035e-1 4.508373489581e-2 2.472930422498e-2 9.531282177375e-3 3.472956405545e-2 4.717301531592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995200466194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771878297153e-1 5.185315776347e-1 4.492508870331e-1 7.436179674358e-1 4.426025446807e-1 5.048314211024e-1 1.905569134839e-1 5.017621820834e-1 4.848997031810e-2 3.532179478504e-2 4.533947676887e-3 3.271734589617e-2 4.579608434840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991514510280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760982971959e-1 5.215285687031e-1 4.407879656851e-1 7.496436044346e-1 4.426350851094e-1 5.058944712966e-1 1.780421558166e-1 5.118328365483e-1 4.775807161404e-2 3.275828382047e-2 2.575427849142e-3 3.386270288748e-2 4.809703931941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998400872932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756580965972e-1 5.200262531001e-1 4.506063698214e-1 7.504567246237e-1 4.374838228394e-1 5.006544046017e-1 1.797724514830e-1 5.146444555264e-1 4.720738513849e-2 3.228782413283e-2 2.672513867991e-3 3.885834383229e-2 4.807222736703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025509424219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065253788244e-1 4.999689794518e-1 4.814189361286e-1 7.714879661151e-1 4.533696292107e-1 4.625905989229e-1 1.813120943603e-1 5.067880002132e-1 4.566223701216e-2 2.616876047558e-2 7.354335571589e-3 3.524359183256e-2 4.761891609973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996663237832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794963412386e-1 5.178974503922e-1 4.492294222455e-1 7.573301189628e-1 4.475462925432e-1 4.997961644042e-1 1.796367020633e-1 5.025624884265e-1 4.675935354361e-2 3.394176632279e-2 2.788680991648e-3 3.230255238712e-2 4.737590431058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995446216421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828914652162e-1 5.164538903813e-1 4.475462713949e-1 7.583107453570e-1 4.487002264756e-1 5.025975124955e-1 1.768640110599e-1 4.997491378823e-1 4.770412423947e-2 3.354502756786e-2 3.258626687642e-3 3.134472186395e-2 4.648045579893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003210146204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844964664356e-1 5.148616680055e-1 4.549471888196e-1 7.516124630108e-1 4.463668266142e-1 4.992893879748e-1 1.793563797617e-1 5.039039242635e-1 4.814604509503e-2 3.302518981756e-2 3.727722942009e-3 3.690140000866e-2 4.657548345541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022024580445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036275562518e-1 5.031728200652e-1 4.914845114218e-1 7.522967960166e-1 4.541308472843e-1 4.548933825562e-1 1.932435557204e-1 5.084817031726e-1 4.491387330279e-2 2.442399260380e-2 8.947146504754e-3 3.507883474723e-2 4.732956079761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995015031337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823446728776e-1 5.162369104469e-1 4.525189000655e-1 7.552847848496e-1 4.468411218134e-1 5.007165018163e-1 1.788988102148e-1 4.979507901473e-1 4.812321820546e-2 3.465453772980e-2 3.253036586421e-3 3.207752336209e-2 4.611422322166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995373951568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842197075407e-1 5.162925155977e-1 4.510595114626e-1 7.650470088931e-1 4.535352138340e-1 4.962137410746e-1 1.692265034055e-1 4.986622290190e-1 4.664112398986e-2 3.259932203368e-2 2.142283652643e-3 3.232311938112e-2 4.741167168347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993542823299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798890931575e-1 5.182118262113e-1 4.523592961470e-1 7.524774114650e-1 4.508059389664e-1 4.936828535899e-1 1.812686425731e-1 5.011902987621e-1 4.720651103999e-2 3.203832830203e-2 4.226270995908e-3 3.365498630982e-2 4.653136577935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995750680013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801597981868e-1 5.166083380336e-1 4.675677548231e-1 7.459933738008e-1 4.469409467436e-1 4.848814652544e-1 1.916440680023e-1 4.958610303488e-1 4.764509687546e-2 3.349504352083e-2 6.402569692623e-3 3.333733334026e-2 4.521386139014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012131087308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933703102937e-1 5.095453107820e-1 4.812478369316e-1 7.530474672775e-1 4.514909052807e-1 4.609803396637e-1 1.904338050290e-1 5.116320070375e-1 4.491251352205e-2 2.555129759831e-2 7.897495209502e-3 3.409607055723e-2 4.792572812462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995957992183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813317138197e-1 5.170458831170e-1 4.472255454767e-1 7.520040333720e-1 4.539750161288e-1 5.037974612341e-1 1.801221185195e-1 4.957704474473e-1 4.768717172603e-2 3.439132251962e-2 3.583944297505e-3 3.306470383602e-2 4.595863068888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997386226440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819395002125e-1 5.167370632690e-1 4.474806239095e-1 7.685120839061e-1 4.521814968814e-1 5.026455273805e-1 1.700291336167e-1 4.959729185540e-1 4.831652704719e-2 3.357392146632e-2 2.203964820558e-3 3.159450682782e-2 4.619895854873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001197501834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780485421595e-1 5.185208831164e-1 4.565369103765e-1 7.534167510604e-1 4.492455936153e-1 4.903292902627e-1 1.848614214985e-1 5.032198522270e-1 4.587990114435e-2 3.500915687791e-2 4.372597908385e-3 3.405727031220e-2 4.769933127533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003038683178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841992617433e-1 5.148920814852e-1 4.513734204126e-1 7.573769690524e-1 4.543500760821e-1 4.936426280832e-1 1.786412833385e-1 5.016956847978e-1 4.623936133560e-2 3.307968446143e-2 3.678725013241e-3 3.627433406637e-2 4.759517330650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911530143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771898439130e-1 5.189824865912e-1 4.441339753204e-1 7.503858612933e-1 4.397446509583e-1 5.083523003789e-1 1.815110311980e-1 5.070857638539e-1 4.829819066519e-2 3.436698194889e-2 2.912893634456e-3 3.524921673101e-2 4.669833365674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017658726718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971055111844e-1 5.076610292075e-1 4.390445616777e-1 7.608812381250e-1 4.721629428860e-1 5.131001910951e-1 1.852179842889e-1 4.801026456721e-1 4.827724116135e-2 3.432180312888e-2 5.435376368340e-3 2.707904044830e-2 4.726916147446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985387687137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878970137213e-1 5.876398625950e-1 3.864912400117e-1 5.854941935123e-1 3.900088881934e-1 5.493479955450e-1 2.951517605650e-1 5.197418376710e-1 5.184629250478e-2 6.018435410080e-2 6.042401053926e-2 5.707300933264e-2 5.408722884526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018145093172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936332004008e-1 5.090216409874e-1 4.849088811590e-1 7.458071095176e-1 4.488222516436e-1 4.616065135555e-1 1.972706815210e-1 5.125610621565e-1 4.527088118293e-2 2.462907849309e-2 8.342837393521e-3 3.856956911868e-2 4.770138604199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013591467793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894769023976e-1 5.136569914765e-1 4.706652333320e-1 7.651161590336e-1 4.342717814605e-1 4.758085193379e-1 1.725068248919e-1 5.265136217864e-1 4.696646749172e-2 2.600590747030e-2 4.117886002104e-3 3.890078270724e-2 4.958439040508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977985045547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930412089464e-1 5.868793224788e-1 3.802569555912e-1 5.777935043082e-1 3.955146507284e-1 5.505817338029e-1 2.927638065249e-1 5.211522961330e-1 5.020431591332e-2 6.064730836665e-2 6.470748916388e-2 5.153905406220e-2 5.290339952662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015794812868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956069219933e-1 5.075630238449e-1 4.442860907367e-1 7.559801164301e-1 4.786394942417e-1 5.078978412749e-1 1.913439824550e-1 4.738913187136e-1 4.680052314768e-2 3.396196460041e-2 6.927184548615e-3 2.602919808219e-2 4.686715279889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012356650290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926493557732e-1 5.089080819210e-1 4.625773995230e-1 7.601084136178e-1 4.580481077551e-1 4.967281863160e-1 1.872819097755e-1 4.846786990866e-1 4.840776640894e-2 3.098718826622e-2 7.481093468514e-3 2.884421939716e-2 4.565622898105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994963462138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782687927411e-1 5.190761282451e-1 4.406989958643e-1 7.527838404940e-1 4.532659876808e-1 5.033239347290e-1 1.771354825339e-1 5.054030604645e-1 4.600740489076e-2 3.320151344859e-2 2.805864518904e-3 3.399920980007e-2 4.899324672725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995604647201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792728801346e-1 5.177800042068e-1 4.409491145369e-1 7.548981654198e-1 4.580349146539e-1 5.027893813888e-1 1.785274951976e-1 4.999325316159e-1 4.567203437098e-2 3.331181454362e-2 3.646590149090e-3 3.256036921589e-2 4.822935176750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015352973617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994985552722e-1 5.076939251106e-1 4.625957512136e-1 7.523928090014e-1 4.585172621622e-1 5.082925195268e-1 1.834772138171e-1 4.802162884121e-1 4.976241091196e-2 3.514034593057e-2 5.381375593177e-3 2.740283456658e-2 4.498168209875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037881323087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117710864836e-1 5.035508222400e-1 4.750862982556e-1 7.591970886858e-1 4.955617537868e-1 4.928867073143e-1 1.861788438548e-1 4.527079082838e-1 4.855570266052e-2 2.927302741560e-2 1.263638512336e-2 2.468358514983e-2 4.579211383332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974193271046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954400277848e-1 5.878146884628e-1 4.140026121276e-1 5.519838549227e-1 3.962700571238e-1 5.087737046843e-1 2.884658156008e-1 5.555079369416e-1 5.030902148311e-2 4.409482201791e-2 7.010754384355e-2 6.358146877339e-2 4.784171727990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996439343895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968501618022e-1 5.837334143934e-1 3.783834340510e-1 6.040639942518e-1 4.050804673464e-1 5.120964472840e-1 2.889276652501e-1 5.420209321280e-1 6.034850753599e-2 6.505810443377e-2 5.175138085346e-2 5.849100783906e-2 4.963382672599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024033224135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011587575247e-1 5.060090589016e-1 4.610891292752e-1 7.584857243784e-1 4.551193870478e-1 5.061531402284e-1 1.792395271426e-1 4.916593511219e-1 4.967956219890e-2 3.449775872107e-2 3.553297786348e-3 3.000990649434e-2 4.737862331413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990090991285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990811568143e-1 5.809647292241e-1 4.040602854457e-1 5.968777350800e-1 3.787328949244e-1 5.341819087811e-1 2.948498904034e-1 5.222846065263e-1 5.250597285790e-2 5.551916304559e-2 5.720843206487e-2 5.971633656740e-2 5.410787954986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978243638020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893882202273e-1 5.878283465128e-1 3.848818369622e-1 5.527405431590e-1 4.227855995333e-1 5.428166567859e-1 3.057510881674e-1 5.080201334695e-1 4.666885731556e-2 6.407276201276e-2 6.875577200553e-2 5.115454314173e-2 5.337927872659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020200913107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008318355491e-1 5.050574241835e-1 4.647283040462e-1 7.661033746429e-1 4.530622639721e-1 4.777439742719e-1 1.802068875805e-1 5.097705306422e-1 4.621804381601e-2 2.685308416064e-2 5.386631974619e-3 3.526910678439e-2 4.896945148296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994611463400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790443906039e-1 5.172725632891e-1 4.573024107036e-1 7.529283336164e-1 4.427150911412e-1 4.940759417559e-1 1.811798610797e-1 5.053379668601e-1 4.759763244101e-2 3.065094935833e-2 3.756491836621e-3 3.629633603846e-2 4.645349467553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978114144069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885698474948e-1 5.895714494923e-1 3.869949960813e-1 5.590495219964e-1 4.188674419682e-1 5.468372013995e-1 2.934942275465e-1 5.163202727746e-1 4.696190983217e-2 6.079289323914e-2 6.772872338507e-2 4.973570543128e-2 5.318995342798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998312682233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033600179291e-1 5.786661770744e-1 4.011172857632e-1 5.985179857463e-1 3.964098274530e-1 5.319041233722e-1 2.937234082504e-1 5.127598442161e-1 5.177271016761e-2 5.810241871106e-2 5.765273815005e-2 5.916798066917e-2 5.515816473050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018966572335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028668989014e-1 5.032627446218e-1 4.942604015575e-1 7.537730476011e-1 4.510170301007e-1 4.495341731746e-1 1.911905242408e-1 5.126859563004e-1 4.514415000143e-2 2.449481467509e-2 7.841780627982e-3 3.540369694912e-2 4.749135358326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995494043000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858754033008e-1 5.152049382985e-1 4.525399699073e-1 7.532031216461e-1 4.502304181091e-1 4.940469487796e-1 1.789599168707e-1 5.028123101378e-1 4.674838420816e-2 3.166980622984e-2 3.805302049206e-3 3.348506345269e-2 4.691246000996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974390500169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845135277545e-1 5.922433228741e-1 4.022056705462e-1 5.565426186202e-1 3.948418772239e-1 5.397805299820e-1 2.987139239848e-1 5.268772099623e-1 4.817226844179e-2 5.767247375756e-2 6.816466991433e-2 5.332555060558e-2 5.133685650165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027658188270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030093797143e-1 5.080662180944e-1 4.363082966122e-1 7.688670050799e-1 5.072091218826e-1 5.175555719229e-1 1.754677196496e-1 4.512041488203e-1 4.868383034171e-2 3.177781598040e-2 9.918202855603e-3 2.334502171350e-2 4.624585560247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995044520360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788453074804e-1 5.172759642191e-1 4.555227023329e-1 7.461575299893e-1 4.408353229245e-1 5.058423931152e-1 1.862934217447e-1 4.978803378713e-1 4.978011657428e-2 3.572548887164e-2 3.244417034423e-3 3.238602492235e-2 4.525549327937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990069013752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780722611485e-1 5.188012310328e-1 4.479104017401e-1 7.513520842702e-1 4.442508748224e-1 5.033360446878e-1 1.779463303407e-1 5.048956908638e-1 4.754396420684e-2 3.319043531125e-2 3.169484232617e-3 3.313571234003e-2 4.646449875477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034162378703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187608937918e-1 4.967890928929e-1 4.765609425454e-1 7.438884288697e-1 4.842572701980e-1 4.846401839640e-1 2.052556531751e-1 4.644832280575e-1 4.775926941098e-2 2.579524499759e-2 1.387079877711e-2 2.773985263434e-2 4.436151938847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984145994731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.818750879463e-1 5.890097488259e-1 3.905498248539e-1 5.843426612921e-1 3.929824469928e-1 5.370490792530e-1 3.030562859598e-1 5.165300193801e-1 5.066044332282e-2 6.255214021894e-2 5.862843123031e-2 5.951737314734e-2 5.739245230775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022212171142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049036832949e-1 5.032331885631e-1 4.737882549572e-1 7.596162421037e-1 4.587085434442e-1 4.684685537843e-1 1.855166165809e-1 5.057718929207e-1 4.581588494111e-2 2.653850227839e-2 6.098708381529e-3 3.518811996093e-2 4.856397993108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017619390076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981052662732e-1 5.057609111604e-1 4.679083899195e-1 7.524176561913e-1 4.501234114312e-1 4.910347023237e-1 1.954931927564e-1 4.945766800897e-1 4.783785396937e-2 3.034487590966e-2 6.898008224002e-3 3.140132936266e-2 4.571711246505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010854094501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927822545821e-1 5.090064609306e-1 4.610058459281e-1 7.509104024619e-1 4.445899420157e-1 4.936448528300e-1 1.975107704083e-1 4.977724717396e-1 4.795399819513e-2 3.032322743863e-2 7.647710476679e-3 3.154947770344e-2 4.615667979047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994954185276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980978318747e-1 5.793468597634e-1 4.026623767051e-1 5.881029728241e-1 4.008035265491e-1 4.712487254751e-1 3.013984524709e-1 5.645357622752e-1 5.402872800188e-2 5.031360606646e-2 6.591333089749e-2 6.645729385884e-2 5.204471851387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995764118789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077569352489e-1 5.754332612945e-1 4.017321679557e-1 6.000908519904e-1 4.079149079801e-1 4.686055888605e-1 2.958944805188e-1 5.541157389926e-1 5.516410574951e-2 5.254280224926e-2 6.191027468117e-2 6.369063869888e-2 5.091236456866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008698562620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931868808053e-1 5.089401586413e-1 4.594464927996e-1 7.523548662823e-1 4.438679230783e-1 4.957619811455e-1 1.954926972190e-1 4.955365452929e-1 4.847272657262e-2 3.202872886201e-2 6.536332836060e-3 3.125781467012e-2 4.581541441525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014134489497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892613493358e-1 5.128534121684e-1 4.670646372105e-1 7.543795298007e-1 4.440975995714e-1 4.792423651053e-1 1.848318405263e-1 5.201704694560e-1 4.599656416608e-2 2.618501979542e-2 5.426402793046e-3 3.565216232582e-2 4.897313724242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999367397655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770447277464e-1 5.195902430603e-1 4.325381481322e-1 7.572095000347e-1 4.502354581719e-1 5.107942053988e-1 1.792217209428e-1 5.052976821008e-1 4.716202281047e-2 3.417807854112e-2 2.818804182088e-3 3.486324514012e-2 4.841356139329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995061783751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759631901719e-1 5.204091843793e-1 4.463988636672e-1 7.533776818640e-1 4.448554156669e-1 4.996033379479e-1 1.803309320984e-1 5.070349441552e-1 4.665941690059e-2 3.374885615383e-2 3.365895142754e-3 3.484484505529e-2 4.846922054795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017008660277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962611319886e-1 5.074524574640e-1 4.649115539244e-1 7.616687492737e-1 4.461316046697e-1 4.804825797883e-1 1.823888364731e-1 5.160392076448e-1 4.600018254222e-2 2.677729530673e-2 5.084535870215e-3 3.502157050956e-2 4.878895482148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995169646614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766143811427e-1 5.201489027327e-1 4.469027021102e-1 7.531233937901e-1 4.444072755237e-1 5.075023136708e-1 1.776301014479e-1 5.039512090963e-1 4.832112198054e-2 3.412425953862e-2 2.434320172103e-3 3.321148195572e-2 4.679818345310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993522451720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761447518339e-1 5.196278157455e-1 4.469646448396e-1 7.514550035953e-1 4.386866332387e-1 5.029964115033e-1 1.801466230073e-1 5.125416603898e-1 4.753033353830e-2 3.327903542163e-2 2.885945165270e-3 3.378176355698e-2 4.748182988450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997343333479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791883009948e-1 5.172265569035e-1 4.488037857083e-1 7.619717520030e-1 4.436894453395e-1 5.011308867345e-1 1.749653524915e-1 5.060385077738e-1 4.699385447688e-2 3.310235512942e-2 2.313564595355e-3 3.459195792647e-2 4.732701340225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997916363307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816026736961e-1 5.169651439856e-1 4.457960551892e-1 7.624698020654e-1 4.439806700150e-1 5.057040170280e-1 1.707430554397e-1 5.072313841609e-1 4.683577040828e-2 3.266343918468e-2 1.672781398312e-3 3.436776219069e-2 4.788380854562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020570031643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988124946775e-1 5.058511567249e-1 4.669413234020e-1 7.621933628903e-1 4.562568002782e-1 5.016077540245e-1 1.810596189974e-1 4.837186691748e-1 4.971700021797e-2 3.470019910335e-2 5.445752870660e-3 2.868082380233e-2 4.558507547923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993574629481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771756633542e-1 5.182948194553e-1 4.353429400386e-1 7.528919213223e-1 4.542777123102e-1 5.125443911663e-1 1.810731932235e-1 4.973643688110e-1 4.713170345442e-2 3.580173524410e-2 3.083996305590e-3 3.134062552078e-2 4.725155927445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017336810523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998194951111e-1 5.054692546459e-1 4.541182769574e-1 7.488646076965e-1 4.821161244261e-1 5.068408294009e-1 1.924548358616e-1 4.665108900439e-1 4.749193131188e-2 3.304650716398e-2 7.408275859629e-3 2.746641905396e-2 4.572936299057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997257214949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020126253589e-1 5.792496685319e-1 3.910220691220e-1 6.103064658670e-1 3.951911691064e-1 5.074723628448e-1 2.913993572458e-1 5.391301292938e-1 6.056349675982e-2 6.477499681154e-2 5.220199138172e-2 5.378864983666e-2 5.014423278864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015534641180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942378310427e-1 5.104326962044e-1 4.648290491204e-1 7.489801084667e-1 4.665839376365e-1 4.998077103400e-1 1.887856246647e-1 4.798428865063e-1 4.794528839443e-2 3.372617559821e-2 7.088099127266e-3 2.699095707723e-2 4.628427700093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983228637015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930651412873e-1 5.851170135149e-1 4.110518854965e-1 5.713108015301e-1 3.960325664141e-1 5.039780444925e-1 2.934352231713e-1 5.493998647782e-1 5.361759546382e-2 5.180186043564e-2 6.467623396550e-2 6.299235733257e-2 4.675004913219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995524643569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048867361069e-1 5.782446207663e-1 4.089120722766e-1 5.948672436951e-1 3.970391964675e-1 5.050168413750e-1 2.909704469845e-1 5.374131230212e-1 5.670857229787e-2 5.857386631275e-2 5.861364342228e-2 5.630266151739e-2 4.797561932559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017330887353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009498076183e-1 5.040990456589e-1 4.606687737953e-1 7.486965605181e-1 4.859442414100e-1 4.996925275606e-1 1.949093599285e-1 4.620320966707e-1 4.701550356296e-2 3.209111599512e-2 8.636730551232e-3 2.741386608446e-2 4.518125799888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994360956005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836530118619e-1 5.162625095794e-1 4.514066614213e-1 7.582856193379e-1 4.454806144681e-1 5.000044166815e-1 1.738775519383e-1 5.049125644876e-1 4.714133525999e-2 3.136535320193e-2 2.748079960445e-3 3.217303158655e-2 4.705020621959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993101405036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794435950800e-1 5.178177972525e-1 4.378053874243e-1 7.519889812954e-1 4.515466840143e-1 5.070074068311e-1 1.813216753227e-1 5.025778892855e-1 4.607471592949e-2 3.301665396010e-2 3.305171586320e-3 3.269421293129e-2 4.850123412327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994722051387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812279936488e-1 5.177985756186e-1 4.417235203646e-1 7.518193835125e-1 4.547742839226e-1 5.037969686111e-1 1.784808111166e-1 5.013119692958e-1 4.574470381297e-2 3.332795612310e-2 3.447076911071e-3 3.259303336951e-2 4.867577507965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994609672604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796811836194e-1 5.178443060808e-1 4.496161693213e-1 7.554790405706e-1 4.435525345581e-1 5.057415178901e-1 1.766689604684e-1 5.017523867256e-1 4.810506125675e-2 3.368300332224e-2 2.713321341245e-3 3.322367965142e-2 4.654850779848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994524906865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838557232228e-1 5.159401741468e-1 4.504208549444e-1 7.616175430992e-1 4.470005419775e-1 4.970154514650e-1 1.719869839454e-1 5.055317268208e-1 4.651036154472e-2 3.215397510292e-2 2.284201717653e-3 3.252309587211e-2 4.768427300588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995484881947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821553773332e-1 5.168172263878e-1 4.462227977863e-1 7.614465220707e-1 4.495844345533e-1 5.054164985685e-1 1.714621641597e-1 5.016656969734e-1 4.745993682857e-2 3.230224471631e-2 1.762890160430e-3 3.206171384621e-2 4.712737856260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994777525649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810157575438e-1 5.167052554379e-1 4.490801313562e-1 7.577682358138e-1 4.473206364031e-1 5.023024715336e-1 1.767846802948e-1 5.006504631298e-1 4.769439563742e-2 3.282697600242e-2 2.504129562735e-3 3.356371181654e-2 4.656068111718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019054865548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994382905224e-1 5.069703883254e-1 4.791424338492e-1 7.568929727179e-1 4.513509728964e-1 4.664149029467e-1 1.841160875244e-1 5.128024649830e-1 4.539778917866e-2 2.528879127911e-2 5.746956152814e-3 3.654990450251e-2 4.894291066982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997293503206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784873392088e-1 5.184320013558e-1 4.441873836199e-1 7.551261485246e-1 4.483686544113e-1 5.065120201806e-1 1.787174736542e-1 5.028056629098e-1 4.812426844565e-2 3.357129656455e-2 2.692498838820e-3 3.364666802279e-2 4.662208746893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995082504222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820763374068e-1 5.166082913041e-1 4.496556904671e-1 7.583416972248e-1 4.436035507054e-1 5.021683637476e-1 1.756586150760e-1 5.032141817769e-1 4.796515085474e-2 3.361896563606e-2 2.573831527006e-3 3.303391727072e-2 4.656391122425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019694783007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996931643669e-1 5.065816397899e-1 4.530770552000e-1 7.576711337812e-1 4.831268630329e-1 4.998221701773e-1 1.852330877005e-1 4.731546714396e-1 4.707614131936e-2 3.342739934234e-2 6.225376336282e-3 2.772942301399e-2 4.687665750659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994395902977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988865751927e-1 5.828627727781e-1 3.918601081003e-1 5.881242025225e-1 4.105591563676e-1 5.364465688196e-1 2.923412823017e-1 5.099065021953e-1 4.919147928213e-2 6.303661861318e-2 5.975475415878e-2 5.615934086055e-2 5.526654178474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996803599989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755698992445e-1 5.197916776423e-1 4.493080914449e-1 7.574944975532e-1 4.439854491252e-1 4.989574425552e-1 1.802894039889e-1 5.051348743358e-1 4.755827560147e-2 3.398589216239e-2 2.445499314570e-3 3.514480330497e-2 4.713779371574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007813548566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885893611268e-1 5.140357673826e-1 4.719087985364e-1 7.536660266053e-1 4.413783747760e-1 4.696442884379e-1 1.840575612361e-1 5.227755822204e-1 4.580013585209e-2 2.531152419258e-2 5.973678514774e-3 3.555133308529e-2 4.912111659941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974324137389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939090802644e-1 5.873157865046e-1 3.981330524807e-1 5.783107289108e-1 3.849865838938e-1 5.444670160303e-1 2.832569096659e-1 5.261122290273e-1 5.042431798947e-2 5.596916815038e-2 6.260043624885e-2 5.758395452146e-2 5.125487370070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036177726129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.173154018770e-1 4.966769628321e-1 4.742572227219e-1 7.685681994587e-1 4.718747931531e-1 4.698037050856e-1 1.833272608704e-1 4.944154433005e-1 4.612673235092e-2 2.679630526832e-2 9.392706823851e-3 2.932096253538e-2 4.830202985116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021678816885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949560820052e-1 5.093384331428e-1 4.495776046005e-1 7.696340366823e-1 4.714485844763e-1 4.985147390472e-1 1.753086559572e-1 4.874292502885e-1 4.716532273437e-2 3.630109871800e-2 5.176973946344e-3 2.891914641186e-2 4.790888887486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006438491774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825846009648e-1 5.141941539840e-1 4.439503579938e-1 7.742553687156e-1 4.539723697608e-1 4.996525655886e-1 1.722874625253e-1 4.995923468694e-1 4.661730429409e-2 3.428807916803e-2 1.639048281784e-3 3.565425466087e-2 4.775057896661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000112221467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802362337801e-1 5.162433287655e-1 4.486053766032e-1 7.529822474337e-1 4.555571138413e-1 4.970932873794e-1 1.833731243530e-1 4.982940660673e-1 4.654389202089e-2 3.502558763884e-2 3.293285520614e-3 3.549567148366e-2 4.736900657900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992491285403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780985663531e-1 5.195376934804e-1 4.465185000516e-1 7.511022408474e-1 4.430910966858e-1 5.082305151813e-1 1.792412707201e-1 5.008279548460e-1 4.921033265564e-2 3.378200978069e-2 2.509730906996e-3 3.417489518408e-2 4.616647871003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984847078326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893105317558e-1 5.864986461612e-1 3.840223569576e-1 5.944113325731e-1 3.899651250447e-1 5.475219647341e-1 2.884818765666e-1 5.219626552395e-1 5.071336269397e-2 6.159859997445e-2 5.810172419541e-2 5.688306191021e-2 5.537584051988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981823736544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962979693772e-1 5.850738352002e-1 3.941965510034e-1 5.776157524503e-1 3.951834703082e-1 5.437750119610e-1 2.899019499645e-1 5.197496929044e-1 5.010366563392e-2 5.855669984556e-2 6.504091906749e-2 5.497470351460e-2 5.135351531284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014515075590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938802399957e-1 5.105376704647e-1 4.760122992783e-1 7.613620006452e-1 4.474195926813e-1 4.657490791656e-1 1.817140163332e-1 5.171062720598e-1 4.596401177255e-2 2.506197192242e-2 5.773225849716e-3 3.523695538557e-2 4.869774003559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996461935234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805351691211e-1 5.171594072960e-1 4.483529985361e-1 7.552552927508e-1 4.484260309811e-1 5.027558030836e-1 1.780888610105e-1 5.021694355627e-1 4.777481716021e-2 3.302021024266e-2 2.595192382173e-3 3.374887534644e-2 4.657984176039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997056657360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793613401698e-1 5.182708393302e-1 4.410200869901e-1 7.564203979276e-1 4.437428012813e-1 5.085295082837e-1 1.764435433909e-1 5.094412814364e-1 4.717367262806e-2 3.298285705814e-2 2.062392437392e-3 3.338868458689e-2 4.821925183971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010913760890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915970898592e-1 5.109381791236e-1 4.421781259684e-1 7.536140043704e-1 4.706836141610e-1 5.118546315300e-1 1.844475530916e-1 4.843184379993e-1 4.786228708179e-2 3.316182700983e-2 5.356909776649e-3 2.799201646680e-2 4.690908445146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995052334345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803132634209e-1 5.176864334698e-1 4.505667940897e-1 7.547308723169e-1 4.409187621434e-1 5.059654299689e-1 1.768154929234e-1 5.038339252181e-1 4.830514331528e-2 3.344177789651e-2 2.804349697977e-3 3.323701039211e-2 4.643307949225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994243729746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829295653963e-1 5.169048925644e-1 4.429530281720e-1 7.499002524415e-1 4.562031145309e-1 5.010623409546e-1 1.806748780660e-1 5.003996664393e-1 4.541278922717e-2 3.281395711551e-2 3.954643180006e-3 3.249295046546e-2 4.854165119274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977537964928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948011075187e-1 5.852730300570e-1 4.325175398676e-1 5.484502492254e-1 3.908428611953e-1 4.943496837011e-1 2.984350021600e-1 5.557432073152e-1 5.013041408555e-2 4.382770723417e-2 7.232558887716e-2 6.441011115281e-2 4.643146253800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018087573442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946516043565e-1 5.107260189278e-1 4.663605554761e-1 7.548850014870e-1 4.691315150892e-1 4.959423748796e-1 1.854077227749e-1 4.796155329992e-1 4.735068789762e-2 3.215094698736e-2 7.364193227118e-3 2.782330443925e-2 4.667811490021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998563868145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770723265719e-1 5.194765087869e-1 4.446717364731e-1 7.589299216006e-1 4.446581007219e-1 5.063146917252e-1 1.755202400970e-1 5.075623406972e-1 4.771001192394e-2 3.449980785822e-2 1.894136786696e-3 3.264104256904e-2 4.761300233353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001809168943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810428462841e-1 5.157174675496e-1 4.508302267487e-1 7.616081152806e-1 4.435289316101e-1 5.022665263679e-1 1.791700183157e-1 5.030530014082e-1 4.785933163886e-2 3.458600921433e-2 2.888215905623e-3 3.300604372480e-2 4.625243489457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995439082570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788271196516e-1 5.176333558653e-1 4.418602574814e-1 7.531725346362e-1 4.531320147204e-1 5.071493888542e-1 1.807834896841e-1 4.973348675465e-1 4.739093346409e-2 3.540761436008e-2 3.332945263584e-3 3.253635636347e-2 4.687820467868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019869596313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966749243586e-1 5.067908748449e-1 4.647312513448e-1 7.693356342527e-1 4.508050495269e-1 5.019201452158e-1 1.784598134335e-1 4.878943998497e-1 4.948395953082e-2 3.335095025182e-2 5.669899484962e-3 2.902417164202e-2 4.572852257650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002231810008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831003913810e-1 5.160636969298e-1 4.523069940829e-1 7.626953458348e-1 4.408579666989e-1 5.070190284380e-1 1.720327339263e-1 5.021319472593e-1 4.952447873430e-2 3.672428998700e-2 1.720522578219e-3 3.263325838956e-2 4.542115576771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997561184461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767111413422e-1 5.190573556960e-1 4.480354452204e-1 7.577258837716e-1 4.483768465926e-1 5.001223198083e-1 1.762186756389e-1 5.061202420933e-1 4.676265066265e-2 3.528242668059e-2 2.529945837282e-3 3.286160116189e-2 4.775664995510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015215374372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918547428075e-1 5.110033875465e-1 4.463795653251e-1 7.569254236622e-1 4.771134687684e-1 5.084766762272e-1 1.830820000223e-1 4.786477642023e-1 4.781560920233e-2 3.380755569112e-2 5.798799771379e-3 2.725146494499e-2 4.705891620042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998776431956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814561754786e-1 5.169733465419e-1 4.444049371520e-1 7.626730317959e-1 4.489893553192e-1 5.027566747057e-1 1.738810923724e-1 5.040474363020e-1 4.667237606707e-2 3.347750874406e-2 1.920918706712e-3 3.341314553301e-2 4.811043323758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998058690327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825987548337e-1 5.157566414181e-1 4.438200684403e-1 7.638231527528e-1 4.513448067207e-1 5.029847038805e-1 1.724257563383e-1 5.028315208273e-1 4.680963114607e-2 3.314055697119e-2 2.091908527040e-3 3.299213659377e-2 4.743905187699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998147595989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811121570464e-1 5.167313192609e-1 4.475427457704e-1 7.560354616891e-1 4.427522399132e-1 5.030712245753e-1 1.790786747072e-1 5.081771856400e-1 4.750220403070e-2 3.179071192069e-2 2.789006002615e-3 3.443066754590e-2 4.713399788693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987968559314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926764634194e-1 5.860902889247e-1 3.980331857024e-1 5.934051866358e-1 3.818421112506e-1 5.399216475946e-1 2.886157130091e-1 5.243416355297e-1 5.136286158470e-2 5.889085734396e-2 5.812770893636e-2 6.052286528416e-2 5.413803409865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973971327694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938209167688e-1 5.866995309465e-1 3.785573283223e-1 5.797398280864e-1 4.011881633005e-1 5.523482567683e-1 2.832321543793e-1 5.221620406563e-1 4.844087629869e-2 6.083327676655e-2 6.359468625241e-2 5.069747795972e-2 5.265679118850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015085292666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917207687206e-1 5.102927905838e-1 4.626109204592e-1 7.681228413432e-1 4.487076870217e-1 4.798474319227e-1 1.762695616230e-1 5.165406394791e-1 4.645897707863e-2 2.651228648088e-2 4.176741564950e-3 3.435891053682e-2 4.946573585131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996199540938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767640836728e-1 5.189070148313e-1 4.525319118542e-1 7.522686915906e-1 4.433532603890e-1 4.980354188369e-1 1.805540510240e-1 5.073290110569e-1 4.732785573895e-2 3.474561397652e-2 2.916664459407e-3 3.454394097871e-2 4.692202252823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021984731612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010655311751e-1 5.055318213576e-1 4.613114422414e-1 7.658892048111e-1 4.569825322536e-1 4.802284321849e-1 1.764838609906e-1 5.109462003197e-1 4.626442082728e-2 2.683610895920e-2 3.840758708971e-3 3.672472983968e-2 4.987968794316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016215062043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966299405531e-1 5.086558671266e-1 4.431559745602e-1 7.669517618694e-1 4.686764339104e-1 5.103018374291e-1 1.749353369773e-1 4.848234094868e-1 4.879024582548e-2 3.338671490710e-2 3.536723833897e-3 2.939921218108e-2 4.697160338236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998061552135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795254159744e-1 5.173353614551e-1 4.501717564098e-1 7.619742511096e-1 4.397747613064e-1 5.046643798400e-1 1.759604143916e-1 5.046674999071e-1 4.849096197388e-2 3.430406410001e-2 2.147174734424e-3 3.288728515980e-2 4.615822577330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997742516064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788718962480e-1 5.178902084333e-1 4.404000523247e-1 7.626064258882e-1 4.476442984317e-1 5.056142442811e-1 1.725076905971e-1 5.082450472691e-1 4.685132355925e-2 3.462241463196e-2 1.699798657259e-3 3.268535793156e-2 4.810375781134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986722626754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872282083727e-1 5.856373864090e-1 4.049657001590e-1 5.924711655193e-1 3.826669791496e-1 5.323139273323e-1 2.972146186808e-1 5.192815806932e-1 5.212774461488e-2 5.916189801480e-2 5.797088378036e-2 6.111393017476e-2 5.456860385377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013619461554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972630860305e-1 5.074067914511e-1 4.508381228566e-1 7.556994020164e-1 4.669156459647e-1 5.026631442590e-1 1.834232539813e-1 4.868773212494e-1 4.744467901436e-2 3.290078100181e-2 5.074142137401e-3 2.961421588054e-2 4.749887571118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992823627173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774479067739e-1 5.193861719667e-1 4.425796218421e-1 7.537933332027e-1 4.449722045169e-1 5.078080510909e-1 1.783577998520e-1 5.052979562930e-1 4.796786033269e-2 3.315248829804e-2 2.647011694135e-3 3.267632903640e-2 4.673689227342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992989550139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765719016415e-1 5.187020631766e-1 4.515804773469e-1 7.531113068312e-1 4.351412049590e-1 5.008575883268e-1 1.808118255908e-1 5.128837834948e-1 4.783910048467e-2 3.228455134706e-2 2.803130875914e-3 3.357933087622e-2 4.682328518768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017184561652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964575024108e-1 5.080979378388e-1 4.466708554255e-1 7.510621214020e-1 4.825629387794e-1 5.069343874828e-1 1.902809134081e-1 4.738053935274e-1 4.710175551429e-2 3.382494863097e-2 7.328951528161e-3 2.625991952229e-2 4.679693618150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977762532060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908030276888e-1 5.860270617894e-1 3.825656507093e-1 5.663367815741e-1 4.137629176364e-1 5.479717956417e-1 2.985997945146e-1 5.123166248091e-1 4.802104417376e-2 6.179572508964e-2 6.786658727789e-2 5.033368015383e-2 5.136184100132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015011223617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932746368526e-1 5.102178658733e-1 4.638648847379e-1 7.616121681576e-1 4.450406747596e-1 4.812608340232e-1 1.782875643026e-1 5.193938472569e-1 4.660487719605e-2 2.624482211718e-2 4.689650820864e-3 3.562148015855e-2 4.889791736014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997529146403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796628400833e-1 5.182608768965e-1 4.431575935625e-1 7.559606193224e-1 4.431157000524e-1 5.067412681191e-1 1.795148809247e-1 5.047120795474e-1 4.815113908382e-2 3.326160866184e-2 2.880924302079e-3 3.501928495878e-2 4.709033088787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994140959468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792967708483e-1 5.183086185448e-1 4.457880478367e-1 7.604763484607e-1 4.479695898436e-1 5.055825588926e-1 1.723297406492e-1 5.031828633996e-1 4.740944821256e-2 3.222075414749e-2 1.916545127755e-3 3.253846538942e-2 4.712120811512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999902769084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817710154384e-1 5.166161918754e-1 4.509167893711e-1 7.572987183860e-1 4.481442699771e-1 4.984388322100e-1 1.794580651558e-1 5.037583124700e-1 4.663315679302e-2 3.242857164448e-2 3.154979503991e-3 3.353814914349e-2 4.774571711514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999195800836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830432949109e-1 5.153506493777e-1 4.548962520964e-1 7.541718605160e-1 4.431924056660e-1 4.944929846198e-1 1.810280470548e-1 5.076024548981e-1 4.717258118092e-2 3.221366930619e-2 3.915278048022e-3 3.506446359647e-2 4.705185956519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017951184155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992527220708e-1 5.059716889425e-1 4.886954526789e-1 7.469870117993e-1 4.498271833957e-1 4.555438363275e-1 1.940011293443e-1 5.164354593728e-1 4.484039297070e-2 2.439801950538e-2 7.995915641145e-3 3.614494209023e-2 4.785743001595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992538707735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809116255032e-1 5.177249588303e-1 4.410767067625e-1 7.504106506269e-1 4.497082390959e-1 5.030215526874e-1 1.791342312881e-1 5.057919995648e-1 4.596711255235e-2 3.265080796137e-2 2.994952029563e-3 3.418799156103e-2 4.895787927147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995724713018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812895484258e-1 5.172942609150e-1 4.490667829595e-1 7.612872945003e-1 4.449543775217e-1 5.033158391538e-1 1.717994271551e-1 5.050694696159e-1 4.770446459348e-2 3.209642693867e-2 2.103013265431e-3 3.283682458301e-2 4.690698339007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997983771521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827238531807e-1 5.155515845608e-1 4.541323687582e-1 7.574959876640e-1 4.493719411879e-1 4.974109053984e-1 1.783398214517e-1 4.996726236178e-1 4.755617524805e-2 3.172388076837e-2 3.536994888042e-3 3.425795676374e-2 4.620967803330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997345510024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827571276045e-1 5.161081978994e-1 4.473900300560e-1 7.576237520879e-1 4.467469780759e-1 5.007518765054e-1 1.776990205656e-1 5.062060552960e-1 4.691505145372e-2 3.123779624518e-2 3.416733964834e-3 3.319265231459e-2 4.730023795527e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996137968381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211968594466e0 4.021288678764e-1 1.173230254306e0 1.139980345703e0 1.872566479512e0 1.422155748945e-1 7.585879642802e-2 -6.951527781489e-2 5.230443761217e-3 1.671079250595e-2 1.256320043788e-2 9.584433685778e-3 3.615462619397e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994751616294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218359129885e0 3.983543819024e-1 1.695135488322e0 1.130097118827e0 1.357879424475e0 -1.514752509509e-2 7.416756744918e-2 8.852262568313e-2 4.029517171272e-3 1.119793207803e-2 1.259606576633e-2 1.471028329687e-2 4.849606533618e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979599017977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194332572660e0 4.122339257738e-1 1.695352251214e0 1.129351359660e0 1.335882016369e0 -1.064640142414e-2 7.668848783758e-2 9.845691368880e-2 3.935422191668e-3 1.142213106592e-2 1.293408311768e-2 1.504294837423e-2 4.613307447562e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993288634101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208293924550e0 4.042882127723e-1 1.165357902944e0 1.142359555687e0 1.872857568254e0 1.441680381105e-1 7.652333079911e-2 -6.836961193999e-2 5.092341887826e-3 1.719784568964e-2 1.237751966370e-2 9.737774692987e-3 3.404230990257e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994011321540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223063331952e0 3.963033922777e-1 1.693497463365e0 1.138950712605e0 1.344990108898e0 -1.400404846679e-2 7.493991409171e-2 8.915677002578e-2 4.014069612134e-3 1.109353564245e-2 1.254618371549e-2 1.470112606304e-2 4.758761757931e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987854183257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206876175212e0 4.045904075182e-1 1.691081145383e0 1.128179219183e0 1.348439972284e0 -1.084674051877e-2 7.654684408470e-2 9.496781833685e-2 4.206215167575e-3 1.125091193827e-2 1.291397671006e-2 1.479428533881e-2 4.853952619135e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997297947995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231570095739e0 3.922130246381e-1 1.173110959385e0 1.142560383856e0 1.867823713191e0 1.379964170970e-1 7.321188089635e-2 -6.789730634823e-2 5.027677872757e-3 1.623427531674e-2 1.261782933564e-2 9.055992235292e-3 3.773004780988e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992495259822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217533839251e0 4.011915516822e-1 1.659568862375e0 1.125444826132e0 1.391829870455e0 -4.973341910551e-3 7.614549061070e-2 7.786954085490e-2 3.754466801162e-3 1.146477398537e-2 1.244205236372e-2 1.543168622352e-2 4.791640998055e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947658564281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153539571945e0 4.345023956292e-1 1.114316708887e0 1.115102254176e0 1.837865768788e0 1.945112544056e-1 8.853590620619e-2 -4.286233793693e-2 5.422464443289e-3 1.752106772009e-2 1.533133423552e-2 9.588254725543e-3 4.283921056934e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986307593847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207494444604e0 4.061179991170e-1 1.670761634300e0 1.125433244321e0 1.368148658416e0 -5.995664291827e-3 7.902032332711e-2 8.702818339857e-2 3.940805930026e-3 1.142993782731e-2 1.247870497502e-2 1.555976384170e-2 4.889558081032e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982103163363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206589667765e0 4.066622431289e-1 1.677581089915e0 1.118907756121e0 1.372061750527e0 -7.527771496323e-3 7.669022230959e-2 8.387856165152e-2 3.754074744633e-3 1.143038495934e-2 1.248124092537e-2 1.512656498124e-2 4.467377829580e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981225691895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199213384976e0 4.096453872089e-1 1.708266999111e0 1.115619574488e0 1.332372644202e0 -1.263638664565e-2 7.815163359771e-2 1.021238967703e-1 4.118191641154e-3 1.125033482315e-2 1.315177643349e-2 1.507281433050e-2 4.875440958490e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970073007489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187438985936e0 4.173317258621e-1 1.676376176457e0 1.117324487721e0 1.344422748607e0 -3.775168868819e-3 7.963980382969e-2 1.027241342956e-1 4.047817489966e-3 1.158551609295e-2 1.308628107418e-2 1.520890527821e-2 4.661593713564e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966307585014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177669452895e0 4.219304306522e-1 1.677947049101e0 1.112702034214e0 1.338921608088e0 -8.843457012436e-4 8.090553372749e-2 1.080257684726e-1 4.073437539195e-3 1.150088225215e-2 1.364094990306e-2 1.511249556413e-2 4.762288306796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004551240836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238360291542e0 3.881368734275e-1 1.693073016613e0 1.150649660792e0 1.358514175736e0 -1.808362413824e-2 6.982238752436e-2 7.796833098542e-2 3.922823481461e-3 1.094409600399e-2 1.206008841074e-2 1.436169678322e-2 4.821423674759e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980762312647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204064802463e0 4.067861348667e-1 1.157963261662e0 1.127188442584e0 1.853955566409e0 1.581663680917e-1 7.959904754131e-2 -5.589023670108e-2 5.304761964673e-3 1.677348439618e-2 1.355121845342e-2 9.188394884708e-3 4.111066031711e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985713305006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210665882355e0 4.032891800759e-1 1.171729374565e0 1.130520523951e0 1.855303236432e0 1.520751370451e-1 7.576571105771e-2 -6.174662976126e-2 5.261021702180e-3 1.643824885219e-2 1.322342444102e-2 9.229823227883e-3 3.958371062330e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964020558851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173456781488e0 4.237933686652e-1 1.667121288909e0 1.126321140196e0 1.328892397485e0 3.422220406800e-3 8.089560694132e-2 1.105190993455e-1 4.278208086619e-3 1.162121333249e-2 1.370096583013e-2 1.513793951910e-2 4.860328646050e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.315430505399e-2" y3="-1.583711075167e-2" z3="2.813057470005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187889344991e0" y3="6.942781039433e-1" z3="-8.647567447956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151197702011e0" y3="2.140897092588e0" z3="-3.424698614941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.381316294810e-2" y3="2.891397485376e0" z3="5.933776557789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516408660480e0" y3="-5.637627561309e-3" z3="7.086012914377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271143420847e0" y3="6.818717466192e-1" z3="-2.247769026628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278256489523e0" y3="2.193568215199e0" z3="-1.418541769239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515947634955e0" y3="2.869806707901e0" z3="1.737470247498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951682188463e0" y3="1.756648148827e-2" z3="3.229466555543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709906266502e0" y3="7.210831063527e-1" z3="-4.955297063243e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686393977843e0" y3="2.144511445503e0" z3="7.677856263481e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905701332895e0" y3="2.891556929754e0" z3="-2.044744182443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378906428453e0" y3="-1.394704027948e-2" z3="-5.254489641551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181216779138e0" y3="6.893703471104e-1" z3="-1.312327547597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208226134099e0" y3="2.142866519275e0" z3="-3.617872136127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401521308745e0" y3="2.874464713448e0" z3="2.679156584116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882020628167e0" y3="-1.677801545347e-2" z3="1.047216044155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649806952241e0" y3="6.863433756241e-1" z3="-2.280466789061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661476839046e0" y3="2.187917022266e0" z3="-8.918662783410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865237815638e0" y3="2.852868874710e0" z3="3.738668678342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230434081978e1" y3="-1.093306778069e-2" z3="2.095757842416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106770288542e1" y3="7.008529734851e-1" z3="2.202780170290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106665849157e1" y3="2.138425985575e0" z3="3.633500521341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227745652746e1" y3="2.860760141061e0" z3="4.073483338057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472190548504e1" y3="1.680712808025e-2" z3="-4.616037658808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351862516532e1" y3="6.934301263060e-1" z3="1.037559284827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347291021161e1" y3="2.150876556468e0" z3="-4.810171359325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474366394790e1" y3="2.902652136040e0" z3="-1.241904428014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724781579034e1" y3="-2.819776067799e-2" z3="-3.353571926126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594086409365e1" y3="7.396754463003e-1" z3="-4.013341551384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599536867514e1" y3="2.167951977811e0" z3="-1.406314987756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719444316326e1" y3="2.836190145687e0" z3="-7.269495249914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969644248838e1" y3="2.435796423456e-2" z3="1.771214769432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847047144000e1" y3="7.392843293055e-1" z3="-1.347211636239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842731991613e1" y3="2.116932629997e0" z3="-1.557740395032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966079075734e1" y3="2.878744324498e0" z3="-2.949343853217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.489167725781e-2" y3="4.245958482427e0" z3="3.263441330769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234741977471e0" y3="4.956721780855e0" z3="3.427981942612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231247597261e0" y3="6.382934432060e0" z3="5.043627359324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.687011708655e-3" y3="7.093438514070e0" z3="5.490824380941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495625970755e0" y3="4.275079507705e0" z3="3.794587213860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254593455975e0" y3="4.978473279179e0" z3="4.651781835723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243264511765e0" y3="6.376788893055e0" z3="5.315553523476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476693939464e0" y3="7.111051389999e0" z3="3.992108349116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936292135221e0" y3="4.284840993133e0" z3="2.072191577050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721048201734e0" y3="4.978915987471e0" z3="3.867566526109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731417338906e0" y3="6.401781212013e0" z3="3.337605540579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927299888375e0" y3="7.069875099379e0" z3="7.774151367517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388515215938e0" y3="4.237786107836e0" z3="2.522516859962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151612981660e0" y3="4.961661324960e0" z3="2.462003128106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165358929479e0" y3="6.382593547258e0" z3="1.696300904504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390975229146e0" y3="7.049329079623e0" z3="7.328357499208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845526935650e0" y3="4.254929433232e0" z3="5.459851762426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615016766020e0" y3="4.954473002268e0" z3="4.314735823219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610747789815e0" y3="6.360218205051e0" z3="3.027631102218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851060156904e0" y3="7.050231884734e0" z3="2.689211868718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229774457967e1" y3="4.255312923021e0" z3="5.537656733414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107272846157e1" y3="4.970267415043e0" z3="6.347606701448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105599872565e1" y3="6.391708057736e0" z3="5.015843366265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230361120657e1" y3="7.117992759609e0" z3="4.131237897166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475646490911e1" y3="4.305225236139e0" z3="2.712737661271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354537194714e1" y3="4.984227993244e0" z3="4.827021426034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354184508227e1" y3="6.398693526152e0" z3="4.945517039398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476994767290e1" y3="7.098285926372e0" z3="3.521866357117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722043692056e1" y3="4.268062468692e0" z3="6.463151784979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598651119841e1" y3="4.987737975229e0" z3="2.028130997162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597607281468e1" y3="6.387823885143e0" z3="2.378316664145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718584308562e1" y3="7.125790488875e0" z3="-7.238209752287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967884575806e1" y3="4.272886199235e0" z3="1.284751575130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843677293535e1" y3="4.937106208320e0" z3="1.441718345549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848322064924e1" y3="6.381815121914e0" z3="-2.101175695108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968714725993e1" y3="7.105813468186e0" z3="3.509105475313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.690090866984e-2" y3="8.491530242256e0" z3="3.950403982673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227310579950e0" y3="9.221021075300e0" z3="3.712211064237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230138097735e0" y3="1.065445001930e1" z3="2.515778979872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.170766447907e-2" y3="1.137572849656e1" z3="6.008622632400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453957912635e0" y3="8.474567126180e0" z3="2.017266839576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201291109162e0" y3="9.166996057681e0" z3="9.461888266846e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219843288529e0" y3="1.064035128760e1" z3="-1.977306701072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489503003957e0" y3="1.135756365997e1" z3="8.263001705065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899737774551e0" y3="8.462790594971e0" z3="-3.599513072388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633453691708e0" y3="9.208948763580e0" z3="-2.400268258318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687158071968e0" y3="1.065576426417e1" z3="-3.520237407824e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913338963490e0" y3="1.133846984401e1" z3="1.516795321132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416446453251e0" y3="8.475061523865e0" z3="-2.436589412279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157785531290e0" y3="9.240069188662e0" z3="-3.887254303787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151716831360e0" y3="1.064808864721e1" z3="2.956417818339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361845607837e0" y3="1.131590804027e1" z3="2.064784173645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838525833033e0" y3="8.451640599633e0" z3="-1.569009767250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622206656562e0" y3="9.220075045994e0" z3="4.330740263804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612210379470e0" y3="1.059104013000e1" z3="1.431196832671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856105587394e0" y3="1.131131463142e1" z3="1.710916721897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232105287293e1" y3="8.450851569011e0" z3="4.713735347342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111013756936e1" y3="9.194239366945e0" z3="-2.870667253930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108001012672e1" y3="1.064180991841e1" z3="-1.628171178604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228192435313e1" y3="1.134497152139e1" z3="6.319154846683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479310299105e1" y3="8.493913281531e0" z3="8.359110336293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355376823386e1" y3="9.124138671749e0" z3="-2.566852144890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353336705933e1" y3="1.069047738421e1" z3="-2.808073728486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477123361705e1" y3="1.137874151611e1" z3="-3.971271100443e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721236782456e1" y3="8.557687249251e0" z3="1.725247758023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598430779462e1" y3="9.236570835502e0" z3="7.033070423333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598580862737e1" y3="1.066496531320e1" z3="1.116882980051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722253154711e1" y3="1.133872648643e1" z3="1.080507816896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966079601711e1" y3="8.511404784130e0" z3="3.723363205343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842481584377e1" y3="9.229156336132e0" z3="2.909702749988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842506677608e1" y3="1.065405596435e1" z3="2.780431887292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966972735036e1" y3="1.136272100078e1" z3="2.734317738328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.280220320496e-3" y3="1.275509945895e1" z3="-2.769789032126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207976245429e0" y3="1.349678162580e1" z3="1.080276664268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228648309781e0" y3="1.490394224820e1" z3="2.841298553032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.820383837180e-2" y3="1.563601756181e1" z3="-3.451085022453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492591302275e0" y3="1.275274109065e1" z3="7.416040218327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258646895290e0" y3="1.344523897279e1" z3="-2.869882571576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279337240662e0" y3="1.492115742189e1" z3="-3.656660178252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488949796305e0" y3="1.562512733832e1" z3="7.120026940828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911271742385e0" y3="1.275082004138e1" z3="3.214231229444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689223164273e0" y3="1.346526620326e1" z3="2.295140367756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682296058299e0" y3="1.490305640839e1" z3="2.433595524200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913409831208e0" y3="1.560206910999e1" z3="3.458316392635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373062041647e0" y3="1.273831897639e1" z3="3.660958952514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148027956425e0" y3="1.345534055593e1" z3="4.023546624864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152627451114e0" y3="1.487478948118e1" z3="3.759462686111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379231394212e0" y3="1.555114636176e1" z3="2.521689075721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847482264971e0" y3="1.272307196601e1" z3="2.531387757194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600201557759e0" y3="1.344296151661e1" z3="3.119700621131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582964079692e0" y3="1.484678109716e1" z3="2.165832486947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804860331006e0" y3="1.556978361202e1" z3="-1.684162025834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229381040390e1" y3="1.273814836090e1" z3="2.749824404482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106499021736e1" y3="1.341481778620e1" z3="2.411278523769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109177910087e1" y3="1.482812690009e1" z3="-1.034018371726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233287775612e1" y3="1.556572503460e1" z3="3.712164072259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472744028353e1" y3="1.277567978316e1" z3="1.835729077450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352623857488e1" y3="1.346713782769e1" z3="2.821908814364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352029650740e1" y3="1.490407882507e1" z3="2.361306660364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476902714694e1" y3="1.563507639861e1" z3="3.079056162425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724962681767e1" y3="1.278032593272e1" z3="-8.884145371177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596047683208e1" y3="1.352865322657e1" z3="-2.143092747988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599440575896e1" y3="1.494550185755e1" z3="3.213781880338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721839198281e1" y3="1.562584622365e1" z3="3.774275069283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967980043670e1" y3="1.278631746587e1" z3="2.316059257677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847527026767e1" y3="1.350709925050e1" z3="2.067054638056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846074380050e1" y3="1.490390960518e1" z3="2.946396899810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969020840325e1" y3="1.561299508255e1" z3="2.391835911088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277659184821e-4" y3="1.710002721567e1" z3="-1.242252398858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230286879790e0" y3="1.776882746092e1" z3="2.818069188333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214927694105e0" y3="1.918013465597e1" z3="3.125430099077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.169728255240e-2" y3="1.987426066005e1" z3="2.208733595057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473091184242e0" y3="1.702640419111e1" z3="2.266752879093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267082570115e0" y3="1.777012713857e1" z3="1.517953561626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263823382366e0" y3="1.915263223909e1" z3="2.472057581350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504419665932e0" y3="1.986625391208e1" z3="2.613179934973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902754094490e0" y3="1.700497203568e1" z3="3.162492118162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702999724393e0" y3="1.772982960638e1" z3="3.571649666642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717780362586e0" y3="1.915806386785e1" z3="3.100900486115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945324318393e0" y3="1.987790895026e1" z3="2.038255843703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398616442501e0" y3="1.697896337827e1" z3="-8.519428653218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121385062004e0" y3="1.773066082712e1" z3="-1.028674239453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162926156857e0" y3="1.917695777179e1" z3="1.635284377896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383576903759e0" y3="1.985297334848e1" z3="9.449399679529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848891457670e0" y3="1.703004254135e1" z3="4.276305919319e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642674609968e0" y3="1.773212446065e1" z3="7.629356656204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630376777696e0" y3="1.913103091741e1" z3="9.622919150725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860843361170e0" y3="1.983359750508e1" z3="1.198560738960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230425793047e1" y3="1.698528245461e1" z3="-2.904859231923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105963087077e1" y3="1.771885963117e1" z3="-5.627495620212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108231347561e1" y3="1.912166754234e1" z3="6.881510734339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231352731046e1" y3="1.984813563809e1" z3="1.018579887685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479172466849e1" y3="1.703159768420e1" z3="2.315724093652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358926341170e1" y3="1.774161396744e1" z3="-1.838617218383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354611822288e1" y3="1.918045947304e1" z3="3.772514339120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475768789034e1" y3="1.987736800562e1" z3="3.415664738983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722477767342e1" y3="1.704430282854e1" z3="4.370086000565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599826907131e1" y3="1.774799750434e1" z3="3.293375900954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600568144401e1" y3="1.916269524210e1" z3="1.309851422886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721795673944e1" y3="1.984074000689e1" z3="8.230939878305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968609154050e1" y3="1.704958129872e1" z3="3.415673410019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845434003448e1" y3="1.775807186527e1" z3="4.282064891945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844822899376e1" y3="1.916849216480e1" z3="2.996995010073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967577282589e1" y3="1.988963680360e1" z3="2.387498709345e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.294437069208e-1" y3="1.652684569087e1" z3="-1.479388628319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680884192486e0" y3="1.730581505599e1" z3="-1.306792986830e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305104915877e1" y3="1.734570518760e1" z3="-1.485141505630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391972776945e0" y3="1.412762851367e1" z3="-1.578778904739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041869694203e1" y3="1.509641364929e1" z3="-1.395544667736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659013494511e1" y3="1.323408261703e1" z3="-1.306721532693e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.155646422656e0" y3="9.771989713814e0" z3="-1.356146275873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902732440417e0" y3="8.883390992648e0" z3="-1.575431115714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351443141513e1" y3="9.893628711291e0" z3="-1.475784408169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111546923227e0" y3="8.743736700871e0" z3="-1.547546337234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043418132967e1" y3="8.717419155751e0" z3="-1.481908005209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788550807620e1" y3="6.765117383348e0" z3="-1.296681709782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766104438170e0" y3="2.619161117850e0" z3="-1.563619764765e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502237940005e0" y3="2.636051628095e0" z3="-1.516955922176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394686937594e1" y3="2.635295107769e0" z3="-1.345128538150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290340083639e0" y3="1.483996300081e0" z3="-1.428073569554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771670556070e0" y3="1.522745975060e0" z3="-1.402835540330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658872204731e1" y3="2.515857682204e-1" z3="-1.599195092765e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.0158,.0281;-1.1879,.6943,-.0865;-1.1512,2.1409,-.3425;.0338,2.8914,.0593;2.5164,-.0056,.0709;1.2711,.6819,-.2248;1.2783,2.1936,-.1419;2.5159,2.8698,.1737;4.9517,.0176,.0323;3.7099,.7211,-.005;3.6864,2.1445,.0077;4.9057,2.8916,-.2045;7.3789,-.0139,-.0525;6.1812,.6894,-.1312;6.2082,2.1429,-.3618;7.4015,2.8745,.0268;9.882,-.0168,.1047;8.6498,.6863,-.228;8.6615,2.1879,-.0892;9.8652,2.8529,.3739;12.3043,-.0109,.2096;11.0677,.7009,.2203;11.0667,2.1384,.3634;12.2775,2.8608,.4073;14.7219,.0168,-.0462;13.5186,.6934,.1038;13.4729,2.1509,-.0481;14.7437,2.9027,-.1242;17.2478,-.0282,-.3354;15.9409,.7397,-.4013;15.9954,2.168,-.1406;17.1944,2.8362,-.0727;19.6964,.0244,.0177;18.4705,.7393,-.1347;18.4273,2.1169,-.1558;19.6608,2.8787,-.2949;.0149,4.246,.3263;-1.2347,4.9567,.3428;-1.2312,6.3829,.5044;-.0017,7.0934,.5491;2.4956,4.2751,.3795;1.2546,4.9785,.4652;1.2433,6.3768,.5316;2.4767,7.1111,.3992;4.9363,4.2848,.2072;3.721,4.9789,.3868;3.7314,6.4018,.3338;4.9273,7.0699,.0777;7.3885,4.2378,.2523;6.1516,4.9617,.2462;6.1654,6.3826,.1696;7.391,7.0493,.0733;9.8455,4.2549,.546;8.615,4.9545,.4315;8.6107,6.3602,.3028;9.8511,7.0502,.2689;12.2977,4.2553,.5538;11.0727,4.9703,.6348;11.056,6.3917,.5016;12.3036,7.118,.4131;14.7565,4.3052,.2713;13.5454,4.9842,.4827;13.5418,6.3987,.4946;14.7699,7.0983,.3522;17.2204,4.2681,.0646;15.9865,4.9877,.2028;15.9761,6.3878,.2378;17.1858,7.1258,-.0724;19.6788,4.2729,.1285;18.4368,4.9371,.1442;18.4832,6.3818,-.021;19.6871,7.1058,.3509;-.0269,8.4915,.395;-1.2273,9.221,.3712;-1.2301,10.6545,.2516;-.0217,11.3757,.0601;2.454,8.4746,.2017;1.2013,9.167,.0095;1.2198,10.6404,-.1977;2.4895,11.3576,.0083;4.8997,8.4628,-.36;3.6335,9.2089,-.24;3.6872,10.6558,-.0035;4.9133,11.3385,.1517;7.4164,8.4751,-.2437;6.1578,9.2401,-.3887;6.1517,10.6481,.0296;7.3618,11.3159,.2065;9.8385,8.4516,-.1569;8.6222,9.2201,.0433;8.6122,10.591,.1431;9.8561,11.3113,.1711;12.3211,8.4509,.0471;11.1101,9.1942,-.2871;11.08,10.6418,-.0163;12.2819,11.345,.0632;14.7931,8.4939,.0836;13.5538,9.1241,-.2567;13.5334,10.6905,-.2808;14.7712,11.3787,-.004;17.2124,8.5577,.1725;15.9843,9.2366,.0703;15.9858,10.665,.0112;17.2225,11.3387,.1081;19.6608,8.5114,.3723;18.4248,9.2292,.291;18.4251,10.6541,.278;19.6697,11.3627,.2734;-.0083,12.7551,-.0277;-1.208,13.4968,.108;-1.2286,14.9039,.0284;-.0182,15.636,-.3451;2.4926,12.7527,.0742;1.2586,13.4452,-.287;1.2793,14.9212,-.3657;2.4889,15.6251,.0712;4.9113,12.7508,.3214;3.6892,13.4653,.2295;3.6823,14.9031,.2434;4.9134,15.6021,.3458;7.3731,12.7383,.3661;6.148,13.4553,.4024;6.1526,14.8748,.3759;7.3792,15.5511,.2522;9.8475,12.7231,.2531;8.6002,13.443,.312;8.583,14.8468,.2166;9.8049,15.5698,-.1684;12.2938,12.7381,.275;11.065,13.4148,.2411;11.0918,14.8281,-.1034;12.3329,15.5657,.0371;14.7274,12.7757,.1836;13.5262,13.4671,.2822;13.5203,14.9041,.2361;14.769,15.6351,.3079;17.2496,12.7803,-.0888;15.9605,13.5287,-.0214;15.9944,14.9455,.3214;17.2184,15.6258,.3774;19.6798,12.7863,.2316;18.4753,13.5071,.2067;18.4607,14.9039,.2946;19.6902,15.613,.2392;.0001,17.1,-.1242;-1.2303,17.7688,.2818;-1.2149,19.1801,.3125;.0217,19.8743,.2209;2.4731,17.0264,.2267;1.2671,17.7701,.1518;1.2638,19.1526,.2472;2.5044,19.8663,.2613;4.9028,17.005,.3162;3.703,17.7298,.3572;3.7178,19.1581,.3101;4.9453,19.8779,.2038;7.3986,16.979,-.0852;6.1214,17.7307,-.0103;6.1629,19.177,.1635;7.3836,19.853,.0945;9.8489,17.03,.0043;8.6427,17.7321,.0763;8.6304,19.131,.0962;9.8608,19.8336,.1199;12.3043,16.9853,-.2905;11.0596,17.7189,-.0563;11.0823,19.1217,.0688;12.3135,19.8481,.1019;14.7917,17.0316,.2316;13.5893,17.7416,-.1839;13.5461,19.1805,.0377;14.7577,19.8774,.0342;17.2248,17.0443,.437;15.9983,17.748,.3293;16.0057,19.1627,.131;17.218,19.8407,.0823;19.6861,17.0496,.3416;18.4543,17.7581,.4282;18.4482,19.1685,.2997;19.6758,19.8896,.2387;-.1294,16.5268,-1.4794;6.6809,17.3058,-1.3068;13.051,17.3457,-1.4851;1.392,14.1276,-1.5788;10.4187,15.0964,-1.3955;16.5901,13.2341,-1.3067;1.1556,9.772,-1.3561;6.9027,8.8834,-1.5754;13.5144,9.8936,-1.4758;4.1115,8.7437,-1.5475;10.4342,8.7174,-1.4819;17.8855,6.7651,-1.2967;-1.7661,2.6192,-1.5636;5.5022,2.6361,-1.517;13.9469,2.6353,-1.3451;1.2903,1.484,-1.4281;8.7717,1.5227,-1.4028;16.5887,.2516,-1.5992;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="144">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.315430505399e-2" y3="-1.583711075167e-2" z3="2.813057470005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187889344991e0" y3="6.942781039433e-1" z3="-8.647567447956e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.151197702011e0" y3="2.140897092588e0" z3="-3.424698614941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.381316294810e-2" y3="2.891397485376e0" z3="5.933776557789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516408660480e0" y3="-5.637627561309e-3" z3="7.086012914377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271143420847e0" y3="6.818717466192e-1" z3="-2.247769026628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278256489523e0" y3="2.193568215199e0" z3="-1.418541769239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515947634955e0" y3="2.869806707901e0" z3="1.737470247498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951682188463e0" y3="1.756648148827e-2" z3="3.229466555543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709906266502e0" y3="7.210831063527e-1" z3="-4.955297063243e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686393977843e0" y3="2.144511445503e0" z3="7.677856263481e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905701332895e0" y3="2.891556929754e0" z3="-2.044744182443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378906428453e0" y3="-1.394704027948e-2" z3="-5.254489641551e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181216779138e0" y3="6.893703471104e-1" z3="-1.312327547597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.208226134099e0" y3="2.142866519275e0" z3="-3.617872136127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401521308745e0" y3="2.874464713448e0" z3="2.679156584116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882020628167e0" y3="-1.677801545347e-2" z3="1.047216044155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649806952241e0" y3="6.863433756241e-1" z3="-2.280466789061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661476839046e0" y3="2.187917022266e0" z3="-8.918662783410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865237815638e0" y3="2.852868874710e0" z3="3.738668678342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230434081978e1" y3="-1.093306778069e-2" z3="2.095757842416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106770288542e1" y3="7.008529734851e-1" z3="2.202780170290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106665849157e1" y3="2.138425985575e0" z3="3.633500521341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227745652746e1" y3="2.860760141061e0" z3="4.073483338057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472190548504e1" y3="1.680712808025e-2" z3="-4.616037658808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351862516532e1" y3="6.934301263060e-1" z3="1.037559284827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347291021161e1" y3="2.150876556468e0" z3="-4.810171359325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474366394790e1" y3="2.902652136040e0" z3="-1.241904428014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724781579034e1" y3="-2.819776067799e-2" z3="-3.353571926126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594086409365e1" y3="7.396754463003e-1" z3="-4.013341551384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599536867514e1" y3="2.167951977811e0" z3="-1.406314987756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719444316326e1" y3="2.836190145687e0" z3="-7.269495249914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969644248838e1" y3="2.435796423456e-2" z3="1.771214769432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847047144000e1" y3="7.392843293055e-1" z3="-1.347211636239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842731991613e1" y3="2.116932629997e0" z3="-1.557740395032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966079075734e1" y3="2.878744324498e0" z3="-2.949343853217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.489167725781e-2" y3="4.245958482427e0" z3="3.263441330769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234741977471e0" y3="4.956721780855e0" z3="3.427981942612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231247597261e0" y3="6.382934432060e0" z3="5.043627359324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.687011708655e-3" y3="7.093438514070e0" z3="5.490824380941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495625970755e0" y3="4.275079507705e0" z3="3.794587213860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254593455975e0" y3="4.978473279179e0" z3="4.651781835723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243264511765e0" y3="6.376788893055e0" z3="5.315553523476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476693939464e0" y3="7.111051389999e0" z3="3.992108349116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936292135221e0" y3="4.284840993133e0" z3="2.072191577050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721048201734e0" y3="4.978915987471e0" z3="3.867566526109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731417338906e0" y3="6.401781212013e0" z3="3.337605540579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927299888375e0" y3="7.069875099379e0" z3="7.774151367517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388515215938e0" y3="4.237786107836e0" z3="2.522516859962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151612981660e0" y3="4.961661324960e0" z3="2.462003128106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165358929479e0" y3="6.382593547258e0" z3="1.696300904504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390975229146e0" y3="7.049329079623e0" z3="7.328357499208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845526935650e0" y3="4.254929433232e0" z3="5.459851762426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.615016766020e0" y3="4.954473002268e0" z3="4.314735823219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610747789815e0" y3="6.360218205051e0" z3="3.027631102218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851060156904e0" y3="7.050231884734e0" z3="2.689211868718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229774457967e1" y3="4.255312923021e0" z3="5.537656733414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107272846157e1" y3="4.970267415043e0" z3="6.347606701448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105599872565e1" y3="6.391708057736e0" z3="5.015843366265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230361120657e1" y3="7.117992759609e0" z3="4.131237897166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475646490911e1" y3="4.305225236139e0" z3="2.712737661271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354537194714e1" y3="4.984227993244e0" z3="4.827021426034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354184508227e1" y3="6.398693526152e0" z3="4.945517039398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476994767290e1" y3="7.098285926372e0" z3="3.521866357117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722043692056e1" y3="4.268062468692e0" z3="6.463151784979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598651119841e1" y3="4.987737975229e0" z3="2.028130997162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597607281468e1" y3="6.387823885143e0" z3="2.378316664145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718584308562e1" y3="7.125790488875e0" z3="-7.238209752287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967884575806e1" y3="4.272886199235e0" z3="1.284751575130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843677293535e1" y3="4.937106208320e0" z3="1.441718345549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848322064924e1" y3="6.381815121914e0" z3="-2.101175695108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968714725993e1" y3="7.105813468186e0" z3="3.509105475313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.690090866984e-2" y3="8.491530242256e0" z3="3.950403982673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227310579950e0" y3="9.221021075300e0" z3="3.712211064237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230138097735e0" y3="1.065445001930e1" z3="2.515778979872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.170766447907e-2" y3="1.137572849656e1" z3="6.008622632400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453957912635e0" y3="8.474567126180e0" z3="2.017266839576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201291109162e0" y3="9.166996057681e0" z3="9.461888266846e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219843288529e0" y3="1.064035128760e1" z3="-1.977306701072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489503003957e0" y3="1.135756365997e1" z3="8.263001705065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899737774551e0" y3="8.462790594971e0" z3="-3.599513072388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633453691708e0" y3="9.208948763580e0" z3="-2.400268258318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687158071968e0" y3="1.065576426417e1" z3="-3.520237407824e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913338963490e0" y3="1.133846984401e1" z3="1.516795321132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416446453251e0" y3="8.475061523865e0" z3="-2.436589412279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157785531290e0" y3="9.240069188662e0" z3="-3.887254303787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151716831360e0" y3="1.064808864721e1" z3="2.956417818339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361845607837e0" y3="1.131590804027e1" z3="2.064784173645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838525833033e0" y3="8.451640599633e0" z3="-1.569009767250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622206656562e0" y3="9.220075045994e0" z3="4.330740263804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612210379470e0" y3="1.059104013000e1" z3="1.431196832671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856105587394e0" y3="1.131131463142e1" z3="1.710916721897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232105287293e1" y3="8.450851569011e0" z3="4.713735347342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111013756936e1" y3="9.194239366945e0" z3="-2.870667253930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108001012672e1" y3="1.064180991841e1" z3="-1.628171178604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228192435313e1" y3="1.134497152139e1" z3="6.319154846683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479310299105e1" y3="8.493913281531e0" z3="8.359110336293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355376823386e1" y3="9.124138671749e0" z3="-2.566852144890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353336705933e1" y3="1.069047738421e1" z3="-2.808073728486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477123361705e1" y3="1.137874151611e1" z3="-3.971271100443e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721236782456e1" y3="8.557687249251e0" z3="1.725247758023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598430779462e1" y3="9.236570835502e0" z3="7.033070423333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598580862737e1" y3="1.066496531320e1" z3="1.116882980051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722253154711e1" y3="1.133872648643e1" z3="1.080507816896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966079601711e1" y3="8.511404784130e0" z3="3.723363205343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842481584377e1" y3="9.229156336132e0" z3="2.909702749988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842506677608e1" y3="1.065405596435e1" z3="2.780431887292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966972735036e1" y3="1.136272100078e1" z3="2.734317738328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.280220320496e-3" y3="1.275509945895e1" z3="-2.769789032126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207976245429e0" y3="1.349678162580e1" z3="1.080276664268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228648309781e0" y3="1.490394224820e1" z3="2.841298553032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.820383837180e-2" y3="1.563601756181e1" z3="-3.451085022453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492591302275e0" y3="1.275274109065e1" z3="7.416040218327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258646895290e0" y3="1.344523897279e1" z3="-2.869882571576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279337240662e0" y3="1.492115742189e1" z3="-3.656660178252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488949796305e0" y3="1.562512733832e1" z3="7.120026940828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911271742385e0" y3="1.275082004138e1" z3="3.214231229444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689223164273e0" y3="1.346526620326e1" z3="2.295140367756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682296058299e0" y3="1.490305640839e1" z3="2.433595524200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913409831208e0" y3="1.560206910999e1" z3="3.458316392635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373062041647e0" y3="1.273831897639e1" z3="3.660958952514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148027956425e0" y3="1.345534055593e1" z3="4.023546624864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152627451114e0" y3="1.487478948118e1" z3="3.759462686111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379231394212e0" y3="1.555114636176e1" z3="2.521689075721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847482264971e0" y3="1.272307196601e1" z3="2.531387757194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600201557759e0" y3="1.344296151661e1" z3="3.119700621131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582964079692e0" y3="1.484678109716e1" z3="2.165832486947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804860331006e0" y3="1.556978361202e1" z3="-1.684162025834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229381040390e1" y3="1.273814836090e1" z3="2.749824404482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106499021736e1" y3="1.341481778620e1" z3="2.411278523769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109177910087e1" y3="1.482812690009e1" z3="-1.034018371726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233287775612e1" y3="1.556572503460e1" z3="3.712164072259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472744028353e1" y3="1.277567978316e1" z3="1.835729077450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352623857488e1" y3="1.346713782769e1" z3="2.821908814364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352029650740e1" y3="1.490407882507e1" z3="2.361306660364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476902714694e1" y3="1.563507639861e1" z3="3.079056162425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724962681767e1" y3="1.278032593272e1" z3="-8.884145371177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596047683208e1" y3="1.352865322657e1" z3="-2.143092747988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599440575896e1" y3="1.494550185755e1" z3="3.213781880338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721839198281e1" y3="1.562584622365e1" z3="3.774275069283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967980043670e1" y3="1.278631746587e1" z3="2.316059257677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847527026767e1" y3="1.350709925050e1" z3="2.067054638056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846074380050e1" y3="1.490390960518e1" z3="2.946396899810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969020840325e1" y3="1.561299508255e1" z3="2.391835911088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277659184821e-4" y3="1.710002721567e1" z3="-1.242252398858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230286879790e0" y3="1.776882746092e1" z3="2.818069188333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.214927694105e0" y3="1.918013465597e1" z3="3.125430099077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.169728255240e-2" y3="1.987426066005e1" z3="2.208733595057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473091184242e0" y3="1.702640419111e1" z3="2.266752879093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267082570115e0" y3="1.777012713857e1" z3="1.517953561626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263823382366e0" y3="1.915263223909e1" z3="2.472057581350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504419665932e0" y3="1.986625391208e1" z3="2.613179934973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902754094490e0" y3="1.700497203568e1" z3="3.162492118162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702999724393e0" y3="1.772982960638e1" z3="3.571649666642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717780362586e0" y3="1.915806386785e1" z3="3.100900486115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945324318393e0" y3="1.987790895026e1" z3="2.038255843703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398616442501e0" y3="1.697896337827e1" z3="-8.519428653218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121385062004e0" y3="1.773066082712e1" z3="-1.028674239453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162926156857e0" y3="1.917695777179e1" z3="1.635284377896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383576903759e0" y3="1.985297334848e1" z3="9.449399679529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848891457670e0" y3="1.703004254135e1" z3="4.276305919319e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642674609968e0" y3="1.773212446065e1" z3="7.629356656204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630376777696e0" y3="1.913103091741e1" z3="9.622919150725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860843361170e0" y3="1.983359750508e1" z3="1.198560738960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230425793047e1" y3="1.698528245461e1" z3="-2.904859231923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105963087077e1" y3="1.771885963117e1" z3="-5.627495620212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108231347561e1" y3="1.912166754234e1" z3="6.881510734339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231352731046e1" y3="1.984813563809e1" z3="1.018579887685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479172466849e1" y3="1.703159768420e1" z3="2.315724093652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358926341170e1" y3="1.774161396744e1" z3="-1.838617218383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354611822288e1" y3="1.918045947304e1" z3="3.772514339120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475768789034e1" y3="1.987736800562e1" z3="3.415664738983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722477767342e1" y3="1.704430282854e1" z3="4.370086000565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599826907131e1" y3="1.774799750434e1" z3="3.293375900954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600568144401e1" y3="1.916269524210e1" z3="1.309851422886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721795673944e1" y3="1.984074000689e1" z3="8.230939878305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968609154050e1" y3="1.704958129872e1" z3="3.415673410019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845434003448e1" y3="1.775807186527e1" z3="4.282064891945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844822899376e1" y3="1.916849216480e1" z3="2.996995010073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967577282589e1" y3="1.988963680360e1" z3="2.387498709345e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.294437069208e-1" y3="1.652684569087e1" z3="-1.479388628319e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680884192486e0" y3="1.730581505599e1" z3="-1.306792986830e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305104915877e1" y3="1.734570518760e1" z3="-1.485141505630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391972776945e0" y3="1.412762851367e1" z3="-1.578778904739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041869694203e1" y3="1.509641364929e1" z3="-1.395544667736e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659013494511e1" y3="1.323408261703e1" z3="-1.306721532693e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.155646422656e0" y3="9.771989713814e0" z3="-1.356146275873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902732440417e0" y3="8.883390992648e0" z3="-1.575431115714e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351443141513e1" y3="9.893628711291e0" z3="-1.475784408169e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.111546923227e0" y3="8.743736700871e0" z3="-1.547546337234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043418132967e1" y3="8.717419155751e0" z3="-1.481908005209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788550807620e1" y3="6.765117383348e0" z3="-1.296681709782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766104438170e0" y3="2.619161117850e0" z3="-1.563619764765e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.502237940005e0" y3="2.636051628095e0" z3="-1.516955922176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394686937594e1" y3="2.635295107769e0" z3="-1.345128538150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.290340083639e0" y3="1.483996300081e0" z3="-1.428073569554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771670556070e0" y3="1.522745975060e0" z3="-1.402835540330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658872204731e1" y3="2.515857682204e-1" z3="-1.599195092765e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0132,-.0158,.0281;-1.1879,.6943,-.0865;-1.1512,2.1409,-.3425;.0338,2.8914,.0593;2.5164,-.0056,.0709;1.2711,.6819,-.2248;1.2783,2.1936,-.1419;2.5159,2.8698,.1737;4.9517,.0176,.0323;3.7099,.7211,-.005;3.6864,2.1445,.0077;4.9057,2.8916,-.2045;7.3789,-.0139,-.0525;6.1812,.6894,-.1312;6.2082,2.1429,-.3618;7.4015,2.8745,.0268;9.882,-.0168,.1047;8.6498,.6863,-.228;8.6615,2.1879,-.0892;9.8652,2.8529,.3739;12.3043,-.0109,.2096;11.0677,.7009,.2203;11.0667,2.1384,.3634;12.2775,2.8608,.4073;14.7219,.0168,-.0462;13.5186,.6934,.1038;13.4729,2.1509,-.0481;14.7437,2.9027,-.1242;17.2478,-.0282,-.3354;15.9409,.7397,-.4013;15.9954,2.168,-.1406;17.1944,2.8362,-.0727;19.6964,.0244,.0177;18.4705,.7393,-.1347;18.4273,2.1169,-.1558;19.6608,2.8787,-.2949;.0149,4.246,.3263;-1.2347,4.9567,.3428;-1.2312,6.3829,.5044;-.0017,7.0934,.5491;2.4956,4.2751,.3795;1.2546,4.9785,.4652;1.2433,6.3768,.5316;2.4767,7.1111,.3992;4.9363,4.2848,.2072;3.721,4.9789,.3868;3.7314,6.4018,.3338;4.9273,7.0699,.0777;7.3885,4.2378,.2523;6.1516,4.9617,.2462;6.1654,6.3826,.1696;7.391,7.0493,.0733;9.8455,4.2549,.546;8.615,4.9545,.4315;8.6107,6.3602,.3028;9.8511,7.0502,.2689;12.2977,4.2553,.5538;11.0727,4.9703,.6348;11.056,6.3917,.5016;12.3036,7.118,.4131;14.7565,4.3052,.2713;13.5454,4.9842,.4827;13.5418,6.3987,.4946;14.7699,7.0983,.3522;17.2204,4.2681,.0646;15.9865,4.9877,.2028;15.9761,6.3878,.2378;17.1858,7.1258,-.0724;19.6788,4.2729,.1285;18.4368,4.9371,.1442;18.4832,6.3818,-.021;19.6871,7.1058,.3509;-.0269,8.4915,.395;-1.2273,9.221,.3712;-1.2301,10.6545,.2516;-.0217,11.3757,.0601;2.454,8.4746,.2017;1.2013,9.167,.0095;1.2198,10.6404,-.1977;2.4895,11.3576,.0083;4.8997,8.4628,-.36;3.6335,9.2089,-.24;3.6872,10.6558,-.0035;4.9133,11.3385,.1517;7.4164,8.4751,-.2437;6.1578,9.2401,-.3887;6.1517,10.6481,.0296;7.3618,11.3159,.2065;9.8385,8.4516,-.1569;8.6222,9.2201,.0433;8.6122,10.591,.1431;9.8561,11.3113,.1711;12.3211,8.4509,.0471;11.1101,9.1942,-.2871;11.08,10.6418,-.0163;12.2819,11.345,.0632;14.7931,8.4939,.0836;13.5538,9.1241,-.2567;13.5334,10.6905,-.2808;14.7712,11.3787,-.004;17.2124,8.5577,.1725;15.9843,9.2366,.0703;15.9858,10.665,.0112;17.2225,11.3387,.1081;19.6608,8.5114,.3723;18.4248,9.2292,.291;18.4251,10.6541,.278;19.6697,11.3627,.2734;-.0083,12.7551,-.0277;-1.208,13.4968,.108;-1.2286,14.9039,.0284;-.0182,15.636,-.3451;2.4926,12.7527,.0742;1.2586,13.4452,-.287;1.2793,14.9212,-.3657;2.4889,15.6251,.0712;4.9113,12.7508,.3214;3.6892,13.4653,.2295;3.6823,14.9031,.2434;4.9134,15.6021,.3458;7.3731,12.7383,.3661;6.148,13.4553,.4024;6.1526,14.8748,.3759;7.3792,15.5511,.2522;9.8475,12.7231,.2531;8.6002,13.443,.312;8.583,14.8468,.2166;9.8049,15.5698,-.1684;12.2938,12.7381,.275;11.065,13.4148,.2411;11.0918,14.8281,-.1034;12.3329,15.5657,.0371;14.7274,12.7757,.1836;13.5262,13.4671,.2822;13.5203,14.9041,.2361;14.769,15.6351,.3079;17.2496,12.7803,-.0888;15.9605,13.5287,-.0214;15.9944,14.9455,.3214;17.2184,15.6258,.3774;19.6798,12.7863,.2316;18.4753,13.5071,.2067;18.4607,14.9039,.2946;19.6902,15.613,.2392;.0001,17.1,-.1242;-1.2303,17.7688,.2818;-1.2149,19.1801,.3125;.0217,19.8743,.2209;2.4731,17.0264,.2267;1.2671,17.7701,.1518;1.2638,19.1526,.2472;2.5044,19.8663,.2613;4.9028,17.005,.3162;3.703,17.7298,.3572;3.7178,19.1581,.3101;4.9453,19.8779,.2038;7.3986,16.979,-.0852;6.1214,17.7307,-.0103;6.1629,19.177,.1635;7.3836,19.853,.0945;9.8489,17.03,.0043;8.6427,17.7321,.0763;8.6304,19.131,.0962;9.8608,19.8336,.1199;12.3043,16.9853,-.2905;11.0596,17.7189,-.0563;11.0823,19.1217,.0688;12.3135,19.8481,.1019;14.7917,17.0316,.2316;13.5893,17.7416,-.1839;13.5461,19.1805,.0377;14.7577,19.8774,.0342;17.2248,17.0443,.437;15.9983,17.748,.3293;16.0057,19.1627,.131;17.218,19.8407,.0823;19.6861,17.0496,.3416;18.4543,17.7581,.4282;18.4482,19.1685,.2997;19.6758,19.8896,.2387;-.1294,16.5268,-1.4794;6.6809,17.3058,-1.3068;13.051,17.3457,-1.4851;1.392,14.1276,-1.5788;10.4187,15.0964,-1.3955;16.5901,13.2341,-1.3067;1.1556,9.772,-1.3561;6.9027,8.8834,-1.5754;13.5144,9.8936,-1.4758;4.1115,8.7437,-1.5475;10.4342,8.7174,-1.4819;17.8855,6.7651,-1.2967;-1.7661,2.6192,-1.5636;5.5022,2.6361,-1.517;13.9469,2.6353,-1.3451;1.2903,1.484,-1.4281;8.7717,1.5227,-1.4028;16.5887,.2516,-1.5992;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5998800</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7447272</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0267160</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6482563</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5881226</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0480270</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5976877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7089055</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310554</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5975851</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6581471</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0332110</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974955</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6045743</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974594</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5990315</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5973958</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5978165</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5976188</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313245</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974050</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5975298</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312951</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5973787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974854</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313002</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.597369</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-9.064897974754e-4 3.380556801348e-2 6.865929668078e-3 -1.923354247278e-3 1.962495527318e-2 -1.846901187668e-2 -3.155956060709e-2 -1.999141756486e-2 1.360224071248e-3 -1.291688064483e-2 2.134306055634e-2 -2.037488621116e-3 -4.673767304125e-3 1.920472674264e-2 -8.544305864855e-3 1.518007120027e-2 8.638310745853e-3 -2.372172773403e-3 -5.153566075354e-3 -8.708762756902e-3 -2.476502525900e-2 4.691654898155e-3 2.026862895112e-2 -1.331364469282e-2 -3.101693739759e-4 -8.832628826785e-3 2.421206068264e-2 -2.540284673507e-3 9.685396260125e-3 2.259678012836e-4 2.925112985503e-2 -2.912618161808e-2 -2.240841675152e-2 -1.567078888859e-2 1.468040465020e-2 -9.280490107881e-3 -4.285426822517e-2 4.572271327274e-3 1.177479107925e-2 9.306537016222e-3 -1.294819485608e-3 3.743228674511e-3 3.879712956567e-2 -2.145024374331e-2 1.756232660305e-2 2.178605101627e-2 2.006462463087e-2 4.155863013426e-2 2.432606133215e-2 1.910665983245e-2 
1.192764061777e-2 2.026627019559e-2 -2.991002496727e-2 -1.369168560404e-2 -7.871183021414e-3 4.993987067376e-2 -1.162071676773e-2 2.380883682685e-2 3.536442229046e-3 8.412134284778e-3 -2.864622894287e-2 5.608336617729e-3 2.618414379503e-2 -2.567805896179e-3 3.254670704323e-3 3.358948994830e-3 -2.815207835963e-2 1.068903050570e-2 -7.667034335034e-3 -1.877171504059e-2 1.890144570817e-2 -1.045968633011e-2 -4.152948036255e-2 -4.318821570131e-2 2.077396961724e-2 -4.929563686947e-3 -1.092144841850e-3 -1.585767272841e-2 -2.245630485727e-2 3.058180015364e-3 -3.871553972327e-3 4.164245693537e-2 4.572065887598e-2 1.396497954619e-2 -4.343697841969e-2 -3.230329368078e-2 2.712738535379e-3 2.336217966550e-2 -1.188778464844e-2 9.729476231115e-3 -2.716969223797e-2 5.202783952556e-3 -2.627181704359e-2 1.516876903564e-2 1.367478224003e-2 8.490502497556e-3 3.001055523060e-2 1.238047788536e-2 -1.540897057110e-2 -1.720155108551e-2 4.032050959598e-2 -1.387899236403e-2 1.195600028292e-2 -4.625093775953e-2 8.822933291484e-3 
2.625439515929e-2 1.070990267446e-2 4.883864880964e-3 -2.586523290558e-4 -4.845872794766e-2 -8.740414593185e-3 -1.882980854001e-3 1.538324638875e-2 7.928245845299e-3 1.799752804205e-2 1.112828368990e-3 7.228256134481e-3 4.794293486588e-3 -1.502486873018e-2 3.085376388374e-3 2.471429258232e-2 -2.903841110726e-2 1.065206065126e-2 2.284029889601e-2 -1.085912799753e-2 -1.476748124925e-2 -8.240057778948e-7 7.788460774751e-4 -3.197301849033e-2 1.043691759947e-2 -4.691398450108e-2 2.701673371575e-2 -3.545978718094e-3 2.707518821669e-2 -2.996757962201e-2 -8.985558754498e-4 1.105532506087e-2 5.545469535781e-3 -1.493046682493e-2 -7.377451388649e-3 9.626986304281e-3 2.163855437008e-3 -1.099703983269e-3 3.092600926237e-2 -2.610003029488e-3 1.667024474701e-2 5.285794281442e-3 1.259265207590e-2 -2.477251735568e-2 -2.195102483493e-2 -9.193198075980e-3 -5.068600433514e-3 -6.001372219503e-3 7.545232655490e-3 1.328360136865e-2 3.192956436339e-3 -3.255478886500e-3 -2.311094281611e-2 -4.477270802621e-3 -3.737641773333e-2 
-1.692667748579e-3 2.823830841419e-3 -2.304700395762e-2 -1.214452853889e-2 1.252242851932e-2 -2.219115867946e-2 2.324811897410e-2 -9.074187972812e-3 -2.923299617726e-2 1.119809403970e-2 -2.335761975491e-2 2.661960772223e-2 5.664761606857e-3 -1.380873630271e-2 1.689374455325e-2 -3.167350616018e-2 -1.846264276316e-2 8.854006721393e-3 -4.341681113578e-4 -4.248320596642e-3 -3.279958778109e-2 -2.724482342400e-2 -3.061399895987e-2 3.762472600387e-2 9.385235909053e-3 -2.686290235963e-2 -4.758145611338e-3 -2.182497473614e-2 -1.080179875264e-2 7.434027084614e-3 -1.407585051463e-2 2.722192997188e-2 5.706563552475e-3 -7.020189808206e-5 1.262276602298e-2 -8.895143142393e-3 3.076501408418e-3 -1.737372555151e-2 -2.326497591153e-2 -2.843180101667e-3 2.009438497163e-2 2.308723380270e-2 -1.514121502257e-4 1.626459543504e-3 -9.911335515689e-3 -1.694606328412e-2 -4.002777988203e-4 -1.559110218874e-2 7.981813172875e-3 -1.276437548134e-2 1.319644080016e-2 9.622909725476e-3 2.028786306655e-3 -2.088991700528e-2 -9.077331764479e-3 
6.202458733004e-3 -2.825294913984e-2 8.821418907728e-3 -8.410815597921e-3 4.243706383909e-3 -5.744418744766e-3 -1.013486497961e-2 1.838660200366e-2 -7.700399045680e-3 -7.090481783430e-3 -1.663680787440e-2 6.371020658298e-4 -2.231152381419e-4 1.806651114745e-2 4.228291987884e-2 7.415781258707e-4 -3.233170789087e-2 6.331840986893e-3 1.499278530997e-3 3.179498392843e-3 8.027769968419e-3 -6.294529280878e-3 3.686751496875e-3 -2.564791181097e-3 -6.648482698822e-3 -1.210998665434e-2 -8.921479478440e-3 -2.438947993046e-2 7.867808417753e-3 -2.966720828180e-2 -3.552314799349e-2 -3.835875853425e-3 -1.303266648812e-2 -4.408699946571e-3 2.657189662757e-2 -2.902199925376e-2 -2.571732614177e-2 -1.020910379668e-2 -2.063257309179e-3 -4.512690335973e-3 2.013832995376e-4 4.234907556064e-4 -5.862584911580e-3 5.932386065125e-3 1.182254354336e-2 -1.205571776346e-2 -5.778627239207e-3 -2.716633727144e-2 -3.650087116600e-2 -1.462791677278e-2 -2.517018107439e-3 2.135112736461e-2 2.040764928494e-2 1.257473356172e-2 1.104036595801e-2 
-1.587250913961e-2 3.572666802906e-2 -9.175860815916e-3 1.531010072035e-3 -1.047736454539e-2 -1.411889526685e-2 6.148989397969e-3 -8.128026582581e-3 1.859617645127e-2 -3.116539130183e-3 9.114315447286e-3 1.397583019819e-2 5.354432010932e-3 7.650532545822e-3 -1.384233126917e-2 4.287650589938e-2 -3.171625870522e-3 -1.624161809107e-2 2.019829323692e-2 -1.126918277130e-2 4.844227269304e-2 8.335731893823e-3 1.483323599030e-2 1.184200712408e-2 -5.446819726107e-3 5.838025794002e-3 -2.243767514420e-2 7.265134010574e-3 6.160708942067e-3 -1.030720228642e-2 2.156339638745e-2 -1.094022166583e-2 5.686149537056e-3 1.233919698018e-3 -3.756028465543e-3 1.953822030012e-2 -5.779155575903e-3 -3.871842127961e-3 2.029675228412e-3 2.970365269621e-3 -9.236108204008e-3 2.009998767093e-2 2.059898141593e-2 3.411478814507e-2 -2.311949927160e-3 -3.189373912420e-2 1.284219052350e-2 -6.899210619193e-3 5.768052816714e-2 2.293225861886e-2 8.731819932548e-3 -2.379639539902e-2 -7.183781430997e-3 -1.600754670741e-3 1.126434624124e-2 
-1.820915863311e-3 -2.515777705801e-4 -2.675263963612e-2 2.812279020157e-3 3.484368567876e-2 2.952196422222e-2 -1.169013305493e-2 6.634862330278e-3 -1.205260933660e-2 2.090863301216e-3 2.351581250341e-2 3.078379964535e-3 3.139244135476e-2 -1.436608859568e-3 8.309551576051e-3 -1.978197558684e-2 -1.983979243138e-2 8.845117274225e-3 -7.381739264308e-3 -4.060451664079e-2 2.413334867987e-2 1.868696007351e-2 3.053481506770e-2 6.021116572668e-3 1.593150590933e-2 -1.618489073555e-2 1.340703050935e-2 -1.226725279758e-2 8.582807994746e-3 -9.536799920331e-3 -1.586178175944e-2 9.409398384129e-4 -1.073708967415e-3 -4.610963078227e-3 5.534327634532e-3 -4.069171101691e-3 2.551695250801e-3 -1.933877765788e-2 -6.204259158046e-3 -1.074128360198e-2 -3.139667669033e-2 -1.901640757088e-2 9.762559750970e-3 -1.068088199138e-2 -8.400975977274e-5 -1.795626371297e-2 1.747069411578e-3 -4.155718478024e-2 -6.984553209751e-3 9.762081569995e-3 1.832915916364e-3 7.986550006475e-3 -3.610164310173e-3 2.623318755367e-2 -2.303772714926e-2 
-2.018933875076e-2 -1.486324486186e-2 3.956437306022e-2 1.738506282677e-2 -5.428524268324e-2 2.385441253870e-2 2.062595971173e-3 3.619455385944e-2 9.734663230688e-4 5.894792683362e-3 3.258770024392e-3 -1.611537479420e-3 3.203025253462e-3 1.667254030399e-2 -1.922384163073e-2 1.819450629781e-2 8.558768291766e-3 1.869346195046e-2 -2.257794834454e-2 -1.112999648865e-3 1.043941040596e-2 -4.298233132261e-3 4.171560293973e-3 -1.689104700873e-2 -9.285898546625e-3 2.511791666618e-2 -2.858256279700e-2 1.401015956868e-2 -1.659684047088e-2 8.105495631852e-3 -9.874649412428e-3 5.849190048555e-3 2.161372855185e-2 1.130596020056e-2 -1.623280878305e-3 -1.331260661319e-2 -7.205637143483e-3 -1.351542974804e-2 -1.137242532451e-2 8.214689352239e-3 2.358110472994e-2 1.170157189690e-2 2.558284555024e-2 1.696348209826e-2 3.352813791547e-2 1.891540439414e-2 -3.780634108569e-3 8.467552733814e-3 1.734298227762e-2 -3.494037247348e-2 1.843635080101e-2 2.856046184980e-2 -1.196668242418e-2 3.354778618477e-2 1.613326262349e-2 
-3.275580858058e-2 -5.437662434346e-2 5.836691787033e-3 7.883371026821e-4 8.397644464332e-3 1.812246117255e-2 1.756789971180e-2 -3.598703486276e-2 1.749127416430e-2 -1.082466509621e-3 1.115989828219e-2 -8.880480586399e-3 -1.329227362982e-2 -2.583920617054e-2 -6.943100267759e-3 1.498357873393e-2 3.533024876802e-2 1.454304786404e-3 -2.941757925656e-2 3.292730388006e-3 -9.680688623327e-3 -2.474706676879e-2 -2.712678346586e-3 9.567822127898e-3 2.347740961061e-2 2.852855950756e-3 -7.338386238327e-3 2.218405324548e-2 1.554643235038e-2 -5.736009736583e-3 1.024096564777e-2 -3.919116713116e-4 -1.272970991852e-2 2.688630748872e-4 -3.426855897203e-2 1.743778869542e-4 1.742267016354e-2 5.995862928180e-3 -2.063914775863e-2 -1.094519048007e-2 -3.357163232930e-3 6.947153639631e-3 9.134754890033e-3 8.776216026592e-3 9.450364156828e-3 8.659257152098e-3 -1.971289164135e-3 2.311496532664e-2 1.622004020818e-2 4.252374468183e-2 -1.718058756652e-2 -5.129823199788e-3 -1.871494956349e-2 -8.633381457704e-3 1.376008807532e-3 
-6.247530546089e-3 1.079601716653e-2 1.067910723314e-2 4.981837760760e-3 2.381080547714e-2 7.586535837065e-3 -2.559869179426e-4 4.001544060773e-2 -1.371396217052e-2 -3.463774927614e-2 2.171342903922e-2 1.704302306004e-2 5.686101288723e-3 1.616288254418e-2 -3.458958922927e-2 1.109429514954e-2 -2.191000072266e-2 -1.929035977022e-2 1.494834164398e-2 1.700077082139e-2 -1.685417824234e-2 -2.252406399577e-2 -1.403815232858e-2 -1.476457921444e-3 7.761305237057e-3 2.062718110562e-2 2.370084772056e-2 -3.058450626710e-2 -2.693744572827e-3 2.533252032310e-2 -9.421435045652e-4 -1.820910905238e-2 7.666922380229e-3 1.498921452192e-2 -1.481902077174e-2 1.444666871861e-2 1.575597150404e-2 -9.046099366581e-3 4.688304348394e-2 3.386143723286e-2 -4.665532834065e-3 -1.212753736059e-2 -1.641810669306e-2 -1.098185134134e-2 -3.156655668282e-2 3.495162325751e-2 -3.030025000794e-2 -5.420805732590e-2 -1.305296277900e-2 -1.645669929605e-2 3.233314965179e-2 1.155522834163e-2 1.270818284075e-2 -2.958058308751e-2 -2.033627705627e-2 
2.152504560186e-3 -6.840377126084e-3 -1.145146128344e-2 -4.266684938379e-2 -1.565319150331e-2 3.596275324847e-2 4.062282426749e-2 1.175056194546e-2 1.670936315306e-2 1.570465104577e-2 1.849516362012e-2 -3.114658123308e-3 -7.076511478803e-3 -8.307795329720e-3 -9.539774976897e-3 1.098687789462e-2 -1.294356619551e-2 -3.683471078895e-2 4.529539626422e-3 3.153979432793e-2 -4.361772780230e-4 -6.511795882271e-3 -1.194608969979e-2 1.114349317836e-2 5.609447734733e-2 -3.851947882936e-3 -3.778944632973e-3 1.484444090443e-2 -9.280156649566e-3 1.724264097804e-2 6.119165473892e-4 -1.165787887159e-2 -9.621050761970e-4 1.142617388702e-2 2.007982122094e-2 -2.089400188403e-3 -1.477922490907e-3 6.301043747591e-3 -1.144176998865e-2 -1.061471432661e-2 4.372766662913e-3 -1.706599499294e-2 -1.069444846618e-2 -1.382280976109e-2 -8.351069701161e-3 2.721381565332e-2 -1.901080848013e-3 1.312013737041e-2 -6.033493228031e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">4.068298393963e-2 6.225626035905e-2 2.084639110049e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.768052816714e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.877311919420e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.768052816714e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016812844399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946935643582e-1 5.090269607910e-1 4.628182071323e-1 7.533501389110e-1 4.550650148566e-1 5.030936352217e-1 1.861341029877e-1 4.886665868091e-1 4.911251365349e-2 3.229909548998e-2 5.843325266505e-3 3.099724624178e-2 4.571245267981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021764167085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020290797148e-1 5.041714840214e-1 4.684616270991e-1 7.627825158986e-1 4.576516155991e-1 4.731707475990e-1 1.828897179269e-1 5.082588345419e-1 4.625886293460e-2 2.656517610209e-2 5.587723282177e-3 3.512116062787e-2 4.881562173718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988277807782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896384561741e-1 5.860276538940e-1 3.928145556663e-1 5.775228986209e-1 4.016675383060e-1 5.362898494484e-1 3.058790575412e-1 5.097004165264e-1 4.931342694000e-2 6.435964798290e-2 6.281703135025e-2 5.644727375553e-2 5.580000157542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034184935405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151988581106e-1 4.990947367164e-1 4.687177345484e-1 7.550369236848e-1 4.931033527998e-1 4.951313778391e-1 1.932709536273e-1 4.553253886705e-1 4.808177009712e-2 2.878865389630e-2 1.213450652021e-2 2.553948837779e-2 4.476119051650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013435057856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948617173858e-1 5.092345187692e-1 4.524524110333e-1 7.588689782765e-1 4.592925218259e-1 5.047655675051e-1 1.864266435395e-1 4.868241444247e-1 4.774241763362e-2 3.116045814610e-2 6.021455834892e-3 2.921466910662e-2 4.656955437428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995701018643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987888214207e-1 5.819565959433e-1 3.980012346539e-1 5.948469162929e-1 3.969751474901e-1 4.915595441657e-1 2.925573192979e-1 5.557799430202e-1 5.693134348739e-2 5.727971506853e-2 5.915768144629e-2 6.207025794730e-2 4.979649840823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982401272739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970187612567e-1 5.846764291869e-1 3.987591554673e-1 5.804578532380e-1 3.872947707269e-1 5.013773514289e-1 2.868597930616e-1 5.642454710442e-1 5.286044222114e-2 4.908536252883e-2 6.553996627603e-2 6.435500680860e-2 4.987090949411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018169462890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899958427391e-1 5.108135894336e-1 4.582968792086e-1 7.612762144588e-1 4.616466100150e-1 4.964134616458e-1 1.904158703585e-1 4.853594654787e-1 4.770221349938e-2 3.179888492165e-2 6.931845024737e-3 3.054745076877e-2 4.697113533707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989169203984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795007121611e-1 5.180320179844e-1 4.554695549299e-1 7.507078069398e-1 4.335262522640e-1 4.974657852949e-1 1.811521002625e-1 5.107476942090e-1 4.717559992554e-2 3.087178026401e-2 3.760017286193e-3 3.407941041153e-2 4.668047205117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998227047736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757937952277e-1 5.205443649148e-1 4.431088936796e-1 7.520961079678e-1 4.522776112724e-1 5.040784792482e-1 1.799632956571e-1 5.024821523369e-1 4.665822949242e-2 3.507469886746e-2 3.344062091775e-3 3.424964629685e-2 4.855571068333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008346931032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946676416611e-1 5.102257949709e-1 4.292767167885e-1 7.449277201481e-1 4.732163918765e-1 5.157499738869e-1 1.904300748872e-1 4.839838064098e-1 4.638155013989e-2 3.484415959377e-2 7.000666921953e-3 2.850757752825e-2 4.913485621938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973584393644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925098225926e-1 5.844838230141e-1 4.050475649136e-1 5.659855485921e-1 3.866587383657e-1 5.412125605661e-1 2.984980265387e-1 5.216887584267e-1 4.903602522890e-2 5.736415306348e-2 6.935269544399e-2 5.136700734226e-2 5.037966955592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019620098085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981522851258e-1 5.062533180061e-1 4.620135366000e-1 7.692192092443e-1 4.522993639373e-1 4.990345667626e-1 1.792314883508e-1 4.916882763571e-1 4.835198097765e-2 3.191805534216e-2 4.186181755727e-3 3.044524779309e-2 4.682658783237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019279356229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002546763160e-1 5.054266979047e-1 4.669528086416e-1 7.586944493094e-1 4.610950607130e-1 4.738874214120e-1 1.838743189258e-1 5.073102270395e-1 4.521669965274e-2 2.709867640127e-2 5.206840177518e-3 3.557221707908e-2 4.868926265675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996785742760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916484881397e-1 5.830180386065e-1 3.947544065324e-1 5.973703722887e-1 4.063603513153e-1 5.331008955093e-1 3.025909069486e-1 4.988748981875e-1 5.104371560788e-2 6.284667346310e-2 5.798666154808e-2 5.953380534087e-2 5.765652927184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033389454007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156049924492e-1 4.984989754787e-1 4.665762107575e-1 7.576495907385e-1 4.772437399567e-1 4.966782860507e-1 1.949721163557e-1 4.658596110949e-1 4.793299502665e-2 2.979374678426e-2 1.066459480004e-2 2.574999829909e-2 4.616459621508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012585997898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952527338770e-1 5.099112419036e-1 4.535321237738e-1 7.550211277217e-1 4.668587394762e-1 5.059194170104e-1 1.844002388334e-1 4.805497086860e-1 4.735700248149e-2 3.301923630297e-2 5.760669053000e-3 2.841505960243e-2 4.658869917604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992127916380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953303586669e-1 5.838553868704e-1 3.877309944492e-1 6.010225280701e-1 3.961545474472e-1 4.985265096160e-1 2.913925671887e-1 5.533926822512e-1 5.842942642421e-2 5.909536563954e-2 5.629862839520e-2 6.058347159369e-2 5.031544976802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978195478633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953780516452e-1 5.848164736920e-1 4.093275601823e-1 5.630883879640e-1 3.932373872314e-1 4.986388165684e-1 2.967908203659e-1 5.572955879097e-1 5.104245275823e-2 4.652765891988e-2 6.926519988803e-2 6.440888155453e-2 4.837819995336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013031253231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918616396194e-1 5.103516585377e-1 4.628589777826e-1 7.477733169280e-1 4.676245572415e-1 4.959668225567e-1 1.978073880717e-1 4.773637523237e-1 4.756332528416e-2 3.057515550540e-2 8.507747034421e-3 2.909156842227e-2 4.568534392329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997941190096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791742106405e-1 5.182588518662e-1 4.480234723956e-1 7.605586839513e-1 4.439331997247e-1 5.060871927240e-1 1.743077530110e-1 5.034960456431e-1 4.800806505957e-2 3.235537739721e-2 2.017304196125e-3 3.481338784633e-2 4.690764564009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000108024777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833006131564e-1 5.159801579287e-1 4.460136549734e-1 7.549225827114e-1 4.517096833636e-1 4.981251075213e-1 1.797673022469e-1 5.047720712835e-1 4.553517883001e-2 3.319624810243e-2 3.351798993499e-3 3.476119002421e-2 4.867243564107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994206063314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792523406348e-1 5.190775645870e-1 4.398763119532e-1 7.479740390984e-1 4.483843305417e-1 5.036941075258e-1 1.810539674917e-1 5.076427148690e-1 4.544872584379e-2 3.295747587386e-2 3.214120991356e-3 3.554560491705e-2 5.008475898612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016803017624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948841864234e-1 5.098891278212e-1 4.547352280885e-1 7.554594440145e-1 4.899953987002e-1 5.002399734933e-1 1.878381818155e-1 4.639841855306e-1 4.661004239949e-2 3.181627325410e-2 8.311025147641e-3 2.681468050408e-2 4.622527043184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010653576228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968855827089e-1 5.086024529366e-1 4.510858461992e-1 7.394613344314e-1 4.702615227337e-1 5.021289956562e-1 1.937346257164e-1 4.858005187949e-1 4.672592966344e-2 3.406915430260e-2 7.094104668683e-3 2.757916852350e-2 4.722433989200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024121729367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983256802960e-1 5.056567852972e-1 4.647153062221e-1 7.750615818985e-1 4.544329865815e-1 4.786388214793e-1 1.774310436358e-1 5.076606518215e-1 4.665072250997e-2 2.660880363769e-2 4.692160420654e-3 3.509619475774e-2 4.915099080864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984737662078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924356345022e-1 5.883960299591e-1 3.836117019277e-1 5.628123659670e-1 4.226157069410e-1 5.448037026789e-1 2.985266178030e-1 5.093518909476e-1 4.713860239358e-2 6.424629374043e-2 6.751637485863e-2 5.012573477814e-2 5.315700558086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973627244552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888557857828e-1 5.895969377672e-1 4.013401183585e-1 5.929071125373e-1 3.654094361555e-1 5.417505731205e-1 2.841013415365e-1 5.301679037464e-1 5.238034451422e-2 5.376460380781e-2 5.492221063636e-2 6.582203688955e-2 5.260883969942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982710670733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997053768423e-1 5.800911381473e-1 4.031502900255e-1 5.824929557221e-1 4.013132032045e-1 5.349270619469e-1 2.962856722876e-1 5.071704198438e-1 4.981058406146e-2 5.729263376615e-2 6.532212416766e-2 5.383043046791e-2 5.131878024979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992609772227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938509578467e-1 5.814903940840e-1 3.983298615449e-1 5.900111799808e-1 4.039051760444e-1 5.326055136846e-1 3.013158254319e-1 5.056595136983e-1 5.066854762107e-2 6.443384004842e-2 5.985410054152e-2 5.531703006303e-2 5.516783163780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033552626141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159355839702e-1 4.969788790878e-1 4.643578490452e-1 7.800751329995e-1 4.631307046066e-1 4.763989748855e-1 1.745655490406e-1 5.019787389119e-1 4.704231012996e-2 2.680813139266e-2 6.000948508217e-3 3.193403520173e-2 4.834578836104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000512551980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762931596235e-1 5.175449720922e-1 4.469289086828e-1 7.538517392231e-1 4.461832454944e-1 4.981126211114e-1 1.830353347564e-1 5.094355138822e-1 4.636494549759e-2 3.403870463990e-2 2.518656471363e-3 3.789077336726e-2 4.831397713794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994557120087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789011914280e-1 5.175064462517e-1 4.560546930203e-1 7.476421068753e-1 4.371025190298e-1 4.954027741670e-1 1.848228420258e-1 5.108110272097e-1 4.703831427785e-2 3.237932554986e-2 4.083913017902e-3 3.589176802914e-2 4.692019920479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012314438930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923032171431e-1 5.104130331248e-1 4.395408260776e-1 7.561287882576e-1 4.706586796307e-1 5.165207157485e-1 1.848298065013e-1 4.783443358241e-1 4.960779107877e-2 3.504753814591e-2 5.386175649503e-3 2.764230731894e-2 4.589122442898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009839821254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969638730886e-1 5.082357633304e-1 4.430410394228e-1 7.591562825093e-1 4.621002437543e-1 5.141206455564e-1 1.803655327605e-1 4.833285285018e-1 4.980690297565e-2 3.360431582646e-2 4.811096957472e-3 2.874040549275e-2 4.556519107807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973156534562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896897060815e-1 5.866822125778e-1 4.013506314498e-1 5.771002773123e-1 3.815153212295e-1 5.388078958175e-1 2.952828867542e-1 5.250470818933e-1 5.079069471296e-2 5.679128388450e-2 6.352194758565e-2 5.537689662087e-2 5.119969864185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995533913412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808474245331e-1 5.160526778374e-1 4.600749842846e-1 7.509891912515e-1 4.464217153616e-1 4.940858391976e-1 1.870030577289e-1 4.948994440427e-1 4.817454324849e-2 3.456563984266e-2 4.596833948435e-3 3.249399393130e-2 4.532856820350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997317326452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827562887586e-1 5.153579154339e-1 4.486251540737e-1 7.586214212829e-1 4.541105715136e-1 4.947334879482e-1 1.807492241709e-1 4.993686514685e-1 4.638984518597e-2 3.188677428186e-2 4.275029843933e-3 3.360154243226e-2 4.684142005727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000410307704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798434136283e-1 5.178523106349e-1 4.486828328100e-1 7.597042466586e-1 4.579957915903e-1 4.985935263041e-1 1.763312316005e-1 4.966232177087e-1 4.635779281716e-2 3.424857644316e-2 2.727730304044e-3 3.362779283776e-2 4.782184436638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996303489806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827212878691e-1 5.167455066065e-1 4.550909221910e-1 7.627164783989e-1 4.430670887073e-1 4.970911774463e-1 1.726932534225e-1 5.021519425045e-1 4.768018801162e-2 3.503022761340e-2 1.974583441367e-3 3.278949505003e-2 4.655133854343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000537480984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833101902893e-1 5.146441268736e-1 4.515714002587e-1 7.666112262446e-1 4.474025212562e-1 4.933180738849e-1 1.747219569512e-1 5.042056379931e-1 4.599119291030e-2 3.459396476158e-2 2.900567237969e-3 3.350938791567e-2 4.775723440732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998227738833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.867465596502e-1 5.140342897092e-1 4.511111197135e-1 7.655329110197e-1 4.529592168006e-1 5.044902222722e-1 1.675320560600e-1 4.922092319616e-1 4.849924773799e-2 3.533630749872e-2 2.514776895012e-3 3.221786273877e-2 4.504393677568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000983948708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869910448278e-1 5.135497146183e-1 4.487922141777e-1 7.707194347847e-1 4.553059508445e-1 5.046638016159e-1 1.678492838919e-1 4.901552959114e-1 4.847809687191e-2 3.554122804247e-2 2.017492515179e-3 3.169658639857e-2 4.522380420805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992113168052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799028725594e-1 5.168979321047e-1 4.527673679278e-1 7.469106351623e-1 4.458348921026e-1 5.019434048458e-1 1.883948923790e-1 4.945087935344e-1 4.880386046484e-2 3.539794024187e-2 3.727640808965e-3 3.151713842154e-2 4.550579749913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013690957221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918924963465e-1 5.101356519404e-1 4.807838127218e-1 7.446890414656e-1 4.410493112697e-1 4.640394189442e-1 1.975341560844e-1 5.215758882444e-1 4.556486005905e-2 2.475532765009e-2 7.932030585900e-3 3.561339556605e-2 4.812556634246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999736082611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785374451260e-1 5.179305392805e-1 4.462677830857e-1 7.607242618662e-1 4.467271928131e-1 5.020304711722e-1 1.759817381178e-1 5.052353046433e-1 4.723505722315e-2 3.340180249973e-2 2.304124312855e-3 3.583503066874e-2 4.752533180127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993095349756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809964218559e-1 5.181874168289e-1 4.490722648980e-1 7.454247762705e-1 4.484321629544e-1 4.986074945922e-1 1.839726123404e-1 5.043920013689e-1 4.692452248487e-2 3.271949170066e-2 4.412622503846e-3 3.274302180821e-2 4.721054014879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015278190523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998276094508e-1 5.049298407713e-1 4.933149583183e-1 7.388181344056e-1 4.486811420627e-1 4.529511381147e-1 2.019436506094e-1 5.135706979906e-1 4.508327449673e-2 2.472945313974e-2 9.527079304519e-3 3.472823947007e-2 4.717297238845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995207205933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771462989475e-1 5.185526993582e-1 4.492478174928e-1 7.435835734959e-1 4.425752231139e-1 5.048493966674e-1 1.905806179496e-1 5.018025427122e-1 4.849026895212e-2 3.532295857439e-2 4.534329819738e-3 3.272246943323e-2 4.579900941575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991516373290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760757888263e-1 5.215378354057e-1 4.407967803338e-1 7.496383406271e-1 4.426288038266e-1 5.058860956716e-1 1.780552348074e-1 5.118459834007e-1 4.775719651024e-2 3.275697426908e-2 2.575589735927e-3 3.386455291111e-2 4.809719696471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998398486954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756700737119e-1 5.200218943177e-1 4.505986908587e-1 7.504556493143e-1 4.374949797882e-1 5.006545110964e-1 1.797673066014e-1 5.146380352475e-1 4.720643432042e-2 3.228648719559e-2 2.673394354572e-3 3.885922421110e-2 4.807180593655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025512064100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065288500132e-1 4.999645522532e-1 4.814047985739e-1 7.714992282476e-1 4.533722603955e-1 4.626070482905e-1 1.813091156142e-1 5.067800842302e-1 4.566414761394e-2 2.616972617105e-2 7.353579402758e-3 3.524120290031e-2 4.761747039315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996650266363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795009619523e-1 5.178967441783e-1 4.492374862957e-1 7.573400322229e-1 4.475545768958e-1 4.997870652174e-1 1.796262737404e-1 5.025425071140e-1 4.675954882095e-2 3.394067708665e-2 2.789646524504e-3 3.230115467945e-2 4.737359163493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995448433118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828939515499e-1 5.164534156486e-1 4.475533673947e-1 7.583241069258e-1 4.486884103198e-1 5.025855781966e-1 1.768610438757e-1 4.997577960738e-1 4.770230633430e-2 3.354310679087e-2 3.258713730820e-3 3.134528144066e-2 4.648135483615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003213424184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845115078022e-1 5.148546541934e-1 4.549353637085e-1 7.516177757202e-1 4.463956642421e-1 4.992965305703e-1 1.793471597760e-1 5.038786056931e-1 4.814708677146e-2 3.302610393009e-2 3.728034498092e-3 3.690094664955e-2 4.657399062937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022039975421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036490197264e-1 5.031627976926e-1 4.914736674678e-1 7.523349336360e-1 4.541476027257e-1 4.549016343957e-1 1.932193677358e-1 5.084583179407e-1 4.491587786949e-2 2.442681757393e-2 8.946009119426e-3 3.507593954372e-2 4.732798999392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995005250780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823359563900e-1 5.162393211254e-1 4.525054055052e-1 7.552714516121e-1 4.468267438080e-1 5.007295083053e-1 1.789100984844e-1 4.979627221919e-1 4.812427799379e-2 3.465527755574e-2 3.252720470931e-3 3.207806698720e-2 4.611370035014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995395872466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841878093842e-1 5.163082643627e-1 4.510484320586e-1 7.650341443645e-1 4.535449298569e-1 4.962344693833e-1 1.692453812463e-1 4.986690442218e-1 4.664296770676e-2 3.260087899543e-2 2.142911249958e-3 3.232436699867e-2 4.741227263661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993535499092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799117569857e-1 5.181998492674e-1 4.523625500605e-1 7.524802587257e-1 4.508024204079e-1 4.936808609123e-1 1.812622007923e-1 5.011810369568e-1 4.720658548525e-2 3.203813249980e-2 4.227546378399e-3 3.365251102616e-2 4.652978959374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995741291002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801684498616e-1 5.166026692981e-1 4.675442696998e-1 7.459909138078e-1 4.469438821945e-1 4.849010887061e-1 1.916395165574e-1 4.958569570671e-1 4.764635100798e-2 3.349657966585e-2 6.400810613232e-3 3.333617919293e-2 4.521362333004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012153335091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933368954592e-1 5.095628327178e-1 4.812263483182e-1 7.530625672540e-1 4.514971586030e-1 4.610098646229e-1 1.904373244876e-1 5.116309844964e-1 4.491463242486e-2 2.555420629570e-2 7.898384417404e-3 3.409542827388e-2 4.792670771972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995954357649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813155895767e-1 5.170553511897e-1 4.472188278075e-1 7.519984608397e-1 4.539747637150e-1 5.038127089667e-1 1.801228495074e-1 4.957680975280e-1 4.768952344325e-2 3.439397206631e-2 3.581223325517e-3 3.306540810517e-2 4.595758157763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997386749919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819377229052e-1 5.167369043219e-1 4.474858203722e-1 7.685110715492e-1 4.521805318194e-1 5.026490913082e-1 1.700353324575e-1 4.959639041632e-1 4.831725635913e-2 3.357358836587e-2 2.205263594648e-3 3.159271698494e-2 4.619754571730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001192438412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780470882135e-1 5.185216320234e-1 4.565357752963e-1 7.534037983077e-1 4.492353749031e-1 4.903364015914e-1 1.848659513897e-1 5.032275486852e-1 4.587967346225e-2 3.500876634249e-2 4.373263534739e-3 3.405783074096e-2 4.769933392079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003066336587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841622367289e-1 5.149114558894e-1 4.513451103822e-1 7.573589114298e-1 4.543467493839e-1 4.936878222644e-1 1.786652968139e-1 5.017134407167e-1 4.624214656854e-2 3.308511991283e-2 3.677560699967e-3 3.627454295276e-2 4.759594284377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994885767089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771906520177e-1 5.189828922577e-1 4.441279997547e-1 7.503710311653e-1 4.397522579403e-1 5.083570229278e-1 1.815121876916e-1 5.070685548422e-1 4.829779640467e-2 3.436888365875e-2 2.913768381039e-3 3.524613333313e-2 4.669658671468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017665446199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970887067007e-1 5.076683813747e-1 4.390348701185e-1 7.608698576754e-1 4.721586579849e-1 5.131163749165e-1 1.852344897467e-1 4.801090522366e-1 4.827829234925e-2 3.432292721142e-2 5.435079955356e-3 2.707973309381e-2 4.726902283542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985376982125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879050910189e-1 5.876377820993e-1 3.864789302622e-1 5.855263297866e-1 3.900093686953e-1 5.493491887221e-1 2.951350639787e-1 5.197223885410e-1 5.184771044799e-2 6.018384137538e-2 6.041874099010e-2 5.707451925679e-2 5.408802695080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018150029898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936453800442e-1 5.090174895089e-1 4.849001126271e-1 7.458314214916e-1 4.488217983107e-1 4.616180546694e-1 1.972538519108e-1 5.125515093931e-1 4.527175776521e-2 2.462954336494e-2 8.340855551429e-3 3.856696993094e-2 4.770128532924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013583171606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894749461033e-1 5.136592854679e-1 4.706527035480e-1 7.651071611282e-1 4.342686866296e-1 4.758135706389e-1 1.725130840038e-1 5.265168605007e-1 4.696534813486e-2 2.600663321420e-2 4.118447796974e-3 3.890146297315e-2 4.958498146634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977983511189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930312147730e-1 5.868879463029e-1 3.802458205829e-1 5.777794489650e-1 3.955239039536e-1 5.505932513609e-1 2.927683601639e-1 5.211546238626e-1 5.020393340848e-2 6.064677392830e-2 6.470975688608e-2 5.153602443359e-2 5.290245256722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015806224159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956020049856e-1 5.075673943653e-1 4.442917359821e-1 7.560008571014e-1 4.786404180232e-1 5.078927397904e-1 1.913302824964e-1 4.738953585122e-1 4.680102141124e-2 3.396065792162e-2 6.927416420810e-3 2.602914766033e-2 4.686718948840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012356521822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926282795645e-1 5.089166977099e-1 4.625499663782e-1 7.601105299263e-1 4.580318697950e-1 4.967556849929e-1 1.872868037172e-1 4.846983570046e-1 4.840926831512e-2 3.098929539769e-2 7.477120646994e-3 2.884571800207e-2 4.565693037138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994974658175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782410002216e-1 5.190891816767e-1 4.406907044564e-1 7.527667685927e-1 4.532436829756e-1 5.033412552634e-1 1.771545349225e-1 5.054345658290e-1 4.600754835999e-2 3.320356397340e-2 2.804976018015e-3 3.400200004494e-2 4.899487584101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995590729026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792701443301e-1 5.177819099883e-1 4.409415504969e-1 7.549095665496e-1 4.580131717292e-1 5.027945559204e-1 1.785181373038e-1 4.999419230710e-1 4.567280396728e-2 3.331267425064e-2 3.644076504643e-3 3.256107528959e-2 4.822913962451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015352203929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995090180314e-1 5.076883773890e-1 4.625955591176e-1 7.523979160239e-1 4.584993194736e-1 5.082966775981e-1 1.834653436523e-1 4.802318188732e-1 4.976352098885e-2 3.513922996895e-2 5.378400922027e-3 2.740395859060e-2 4.498306329920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037851646491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117960067935e-1 5.035448516263e-1 4.750793808354e-1 7.592174860667e-1 4.955523013363e-1 4.928748723906e-1 1.861352769025e-1 4.527193072748e-1 4.855314493948e-2 2.927363111896e-2 1.263035680727e-2 2.468037769861e-2 4.579465270042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974227051945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954172919419e-1 5.878281569320e-1 4.139514000060e-1 5.520389909294e-1 3.962490821287e-1 5.088101142281e-1 2.884520265247e-1 5.555323445687e-1 5.031544869997e-2 4.410778837912e-2 7.009838695544e-2 6.358197490906e-2 4.784404574172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996467051239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968513848725e-1 5.837368823489e-1 3.784058894539e-1 6.040584259982e-1 4.050527740287e-1 5.120938434616e-1 2.889319260230e-1 5.420431835966e-1 6.034580965355e-2 6.505012981282e-2 5.176453904199e-2 5.849981270876e-2 4.963245023857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024035440004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011706395183e-1 5.060049212904e-1 4.610940831505e-1 7.584905394702e-1 4.551202543397e-1 5.061458426912e-1 1.792370732048e-1 4.916565343117e-1 4.967953835990e-2 3.449547353620e-2 3.554545615629e-3 3.000825543734e-2 4.737773907794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990148573810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990863540064e-1 5.809596693039e-1 4.040474032761e-1 5.969099338760e-1 3.787195139764e-1 5.341959025470e-1 2.948594364008e-1 5.223003440393e-1 5.250612930032e-2 5.552672287111e-2 5.720698763739e-2 5.971778045739e-2 5.411239611819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978345135182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893627290787e-1 5.878403905997e-1 3.848698242607e-1 5.527819142106e-1 4.227316215743e-1 5.428447277220e-1 3.057733163299e-1 5.080714243752e-1 4.667168062947e-2 6.407922586416e-2 6.876848344812e-2 5.116567292384e-2 5.338412416493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020183847915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008375610212e-1 5.050530499815e-1 4.647624875435e-1 7.660854625168e-1 4.530496546344e-1 4.777150226633e-1 1.802139052310e-1 5.097742633487e-1 4.621644888093e-2 2.684811412820e-2 5.387996596262e-3 3.527054157258e-2 4.896933979662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994621993946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790386918334e-1 5.172776567712e-1 4.573043060578e-1 7.529371748030e-1 4.427110208986e-1 4.940655741707e-1 1.811828933227e-1 5.053498141459e-1 4.759561396560e-2 3.064913816654e-2 3.756478718034e-3 3.629857696665e-2 4.645505412615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978158035749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885357557825e-1 5.895848990596e-1 3.869690957768e-1 5.590622573076e-1 4.188399500805e-1 5.468650228273e-1 2.935207078430e-1 5.163439365176e-1 4.696509064879e-2 6.080185456726e-2 6.772844697942e-2 4.974610796516e-2 5.319491039314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998283512735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033471695097e-1 5.786772437776e-1 4.010921736984e-1 5.985064517541e-1 3.964021770511e-1 5.319275786759e-1 2.937192275227e-1 5.127730547625e-1 5.176958424498e-2 5.809873102951e-2 5.765685274051e-2 5.915961669750e-2 5.515365127023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018960257027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028372306312e-1 5.032771890562e-1 4.942539260846e-1 7.537298039098e-1 4.509906138522e-1 4.495444036358e-1 1.912246165756e-1 5.127201883221e-1 4.514361273867e-2 2.449385740865e-2 7.844148534170e-3 3.540768987451e-2 4.749297640364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995492780344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858781063584e-1 5.152046385276e-1 4.525484876647e-1 7.532020519851e-1 4.502266398596e-1 4.940303363080e-1 1.789601991872e-1 5.028225800243e-1 4.674623944408e-2 3.166745118901e-2 3.806357220899e-3 3.348599411249e-2 4.691369846285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974380168108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.845094292411e-1 5.922407580723e-1 4.022109060470e-1 5.565357539483e-1 3.948509850690e-1 5.397798519655e-1 2.987104620263e-1 5.268795852866e-1 4.817083272124e-2 5.767076386105e-2 6.815978630380e-2 5.332179748742e-2 5.133925607864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027632366055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030081709539e-1 5.080642489361e-1 4.363107740345e-1 7.688276656387e-1 5.071921251891e-1 5.175484834905e-1 1.754867031817e-1 4.512222590013e-1 4.868173145677e-2 3.177477313987e-2 9.922239013846e-3 2.334714490637e-2 4.624604711252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995053722768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788267445144e-1 5.172833659727e-1 4.555150478351e-1 7.461618558020e-1 4.408436622850e-1 5.058504944292e-1 1.863012164673e-1 4.978783061774e-1 4.978037414511e-2 3.572463276745e-2 3.245398915455e-3 3.238657676231e-2 4.525604669464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990081849438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780651504891e-1 5.188032035191e-1 4.479105544329e-1 7.513407991743e-1 4.442452662190e-1 5.033400724401e-1 1.779596204998e-1 5.049088876947e-1 4.754479901100e-2 3.319121411923e-2 3.170554555614e-3 3.313674286666e-2 4.646498441635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034177794710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187697641507e-1 4.967832327487e-1 4.765604081230e-1 7.439267744240e-1 4.842786536192e-1 4.846447664442e-1 2.052300585538e-1 4.644588934051e-1 4.776007970652e-2 2.579848662018e-2 1.386644457219e-2 2.773833993209e-2 4.436189241001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984144744523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.819004760667e-1 5.889928913065e-1 3.905913625408e-1 5.843277612130e-1 3.930116173097e-1 5.370111014859e-1 3.030575099844e-1 5.164990100623e-1 5.065989668062e-2 6.255057738872e-2 5.863525327425e-2 5.951923859262e-2 5.738804861764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022214723462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049112178192e-1 5.032300279066e-1 4.738240734230e-1 7.595986863520e-1 4.586975009376e-1 4.684376825888e-1 1.855293692087e-1 5.057807500553e-1 4.581513331936e-2 2.653462251760e-2 6.102101013316e-3 3.518983902379e-2 4.856371929729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017610829522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981208005995e-1 5.057554655710e-1 4.679152189854e-1 7.524371314095e-1 4.501239466463e-1 4.910162459430e-1 1.954741020620e-1 4.945751674520e-1 4.783598768733e-2 3.034226307094e-2 6.896993023926e-3 3.140001891712e-2 4.571748815388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010846418987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927750045465e-1 5.090109204740e-1 4.609861788194e-1 7.509046052684e-1 4.445871942210e-1 4.936686293451e-1 1.975062603626e-1 4.977759441720e-1 4.795530915277e-2 3.032535117485e-2 7.645606833158e-3 3.154850691456e-2 4.615690770322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994949774334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980999005856e-1 5.793446078805e-1 4.026331840166e-1 5.881382639794e-1 4.008006267397e-1 4.712553472650e-1 3.013819340921e-1 5.645378358049e-1 5.403362130495e-2 5.032413580865e-2 6.589855718918e-2 6.645361903522e-2 5.204814063189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995786536562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077625186155e-1 5.754318540343e-1 4.017529623932e-1 6.000845039637e-1 4.079011674155e-1 4.686095183349e-1 2.958953373420e-1 5.541219889637e-1 5.516252152026e-2 5.253464409368e-2 6.192303122398e-2 6.369639608183e-2 5.091009257900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008700527483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931997692108e-1 5.089349030904e-1 4.594444476852e-1 7.523692393147e-1 4.438876108302e-1 4.957578831964e-1 1.954778827613e-1 4.955212830157e-1 4.847318597204e-2 3.202763930126e-2 6.535637366337e-3 3.125612671998e-2 4.581491901910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014134647886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892611696210e-1 5.128531809654e-1 4.670491974296e-1 7.543743728154e-1 4.440772542891e-1 4.792586212109e-1 1.848387074448e-1 5.201880780656e-1 4.599634714487e-2 2.618514542726e-2 5.424705250283e-3 3.565394530049e-2 4.897392292076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999360199288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770461999089e-1 5.195877145479e-1 4.325354756646e-1 7.572202602844e-1 4.502335570705e-1 5.107997981133e-1 1.792134990573e-1 5.052888483294e-1 4.716311517608e-2 3.418027010977e-2 2.817317200060e-3 3.486193600854e-2 4.841220781756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995072195288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759499351919e-1 5.204152603553e-1 4.463936079487e-1 7.533655076021e-1 4.448487471179e-1 4.996162922888e-1 1.803415211364e-1 5.070476196434e-1 4.666103406803e-2 3.375036258556e-2 3.365438327885e-3 3.484634890910e-2 4.847052011317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017014050811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962734716235e-1 5.074511372725e-1 4.649301058318e-1 7.616994161718e-1 4.461176544373e-1 4.804608438228e-1 1.823698164505e-1 5.160419874949e-1 4.599882311703e-2 2.677534583118e-2 5.083127897894e-3 3.502294793288e-2 4.878937292675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995156500810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766156405695e-1 5.201510592782e-1 4.469017574473e-1 7.531150691531e-1 4.443914114198e-1 5.074936697090e-1 1.776305404639e-1 5.039690350103e-1 4.831905563193e-2 3.412202428058e-2 2.434560671595e-3 3.321275665138e-2 4.679992052294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993527960582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761291475435e-1 5.196347722758e-1 4.469633548357e-1 7.514399341188e-1 4.386727099198e-1 5.030031718178e-1 1.801618293037e-1 5.125609220278e-1 4.753033185419e-2 3.327964262442e-2 2.886115838293e-3 3.378335397462e-2 4.748267444730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997336342294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791484742883e-1 5.172457034666e-1 4.487812090600e-1 7.619408101960e-1 4.436447072670e-1 5.011602772746e-1 1.749863209330e-1 5.060905947832e-1 4.699608238058e-2 3.310472369771e-2 2.311739151013e-3 3.459666480045e-2 4.732903499556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997931935337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815692613229e-1 5.169813013608e-1 4.457780150185e-1 7.624543550936e-1 4.439789673914e-1 5.057212288577e-1 1.707662621477e-1 5.072524387548e-1 4.683598013295e-2 3.266544946496e-2 1.672510199227e-3 3.437100415456e-2 4.788516143764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020562247580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988346964167e-1 5.058417421733e-1 4.669555568817e-1 7.622130851964e-1 4.562632051167e-1 5.015920773860e-1 1.810384502304e-1 4.837008408623e-1 4.971798561481e-2 3.469803396212e-2 5.444589272851e-3 2.867859701203e-2 4.558338745445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993582845447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771747181989e-1 5.182964774739e-1 4.353513080014e-1 7.528981188438e-1 4.542724614968e-1 5.125397142044e-1 1.810673724590e-1 4.973707822374e-1 4.713250359126e-2 3.580076035306e-2 3.082795914928e-3 3.134303630026e-2 4.725279637158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017326219175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998575534235e-1 5.054505577500e-1 4.541327085678e-1 7.488936934179e-1 4.821228147329e-1 5.068190035724e-1 1.924245161414e-1 4.664896831195e-1 4.749165756806e-2 3.304404610201e-2 7.406977992029e-3 2.746517704785e-2 4.572782974002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997231883246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020282419708e-1 5.792450442163e-1 3.910398658560e-1 6.103069138794e-1 3.951960042261e-1 5.074594145718e-1 2.913767981961e-1 5.391187316069e-1 6.055916903630e-2 6.476857610838e-2 5.220427586581e-2 5.378667556409e-2 5.014217214760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015539219528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942418547307e-1 5.104339755577e-1 4.648533390035e-1 7.489791821225e-1 4.665829842599e-1 4.997848364994e-1 1.887827402463e-1 4.798464377830e-1 4.794424889734e-2 3.372356069712e-2 7.088177864501e-3 2.699240220142e-2 4.628547966497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983274898498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930750939093e-1 5.851060162418e-1 4.110768667133e-1 5.713034405792e-1 3.960409803115e-1 5.039791138999e-1 2.934538389121e-1 5.493964476758e-1 5.361672384175e-2 5.179125917149e-2 6.468811574018e-2 6.299976586123e-2 4.674723564058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995583942413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049223592982e-1 5.782143170448e-1 4.089093290263e-1 5.948974650094e-1 3.970567726841e-1 5.049992900844e-1 2.909917327877e-1 5.373944080078e-1 5.671576688555e-2 5.858585198448e-2 5.861138020419e-2 5.630768791570e-2 4.797758148013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017330744616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009661354116e-1 5.040910416022e-1 4.606852175896e-1 7.487030743368e-1 4.859757516257e-1 4.996770391627e-1 1.949001188789e-1 4.619979155855e-1 4.701525067779e-2 3.209121399993e-2 8.635448636322e-3 2.741223797847e-2 4.518029913022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994365920298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836398582012e-1 5.162714231554e-1 4.514023874313e-1 7.582780883353e-1 4.454700293853e-1 5.000021314175e-1 1.738829922121e-1 5.049373405313e-1 4.713980408462e-2 3.136501911308e-2 2.747190208715e-3 3.217632154097e-2 4.705333468083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993106574900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794237496817e-1 5.178268633995e-1 4.378155060257e-1 7.519755150254e-1 4.515087909844e-1 5.070045970307e-1 1.813376978365e-1 5.026177790200e-1 4.607363185686e-2 3.301514773279e-2 3.304665745954e-3 3.269798006326e-2 4.850465049735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994706355960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812349562611e-1 5.177955834439e-1 4.417230388349e-1 7.518285516693e-1 4.547694215974e-1 5.037911455324e-1 1.784685470613e-1 5.013089964957e-1 4.574437285826e-2 3.332728612404e-2 3.445874222111e-3 3.259298421965e-2 4.867559763978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994605632956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796603629387e-1 5.178527943033e-1 4.495977222198e-1 7.554669072590e-1 4.435266704315e-1 5.057643308846e-1 1.766806348832e-1 5.017775696646e-1 4.810613462362e-2 3.368440181371e-2 2.712393868452e-3 3.322579340310e-2 4.654991666198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994516348852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838666672442e-1 5.159361370146e-1 4.504275387839e-1 7.616353343685e-1 4.470199627119e-1 4.969984025508e-1 1.719703823262e-1 5.055098173053e-1 4.651010950810e-2 3.215339961092e-2 2.283747491045e-3 3.252139685372e-2 4.768345308308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995486694396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821376682110e-1 5.168267258912e-1 4.462098052444e-1 7.614363092121e-1 4.495740245835e-1 5.054321675221e-1 1.714741110317e-1 5.016788029604e-1 4.746010068458e-2 3.230406867961e-2 1.762493098957e-3 3.206249769184e-2 4.712791958495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994783262534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809831508385e-1 5.167191642705e-1 4.490607217586e-1 7.577378412777e-1 4.473070822497e-1 5.023237655174e-1 1.768140061853e-1 5.006808737021e-1 4.769384346623e-2 3.282741544696e-2 2.505364496406e-3 3.356738096020e-2 4.656265236440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019042082976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994328977992e-1 5.069721287026e-1 4.790974589446e-1 7.568694307245e-1 4.513262910928e-1 4.664568419360e-1 1.841331784100e-1 5.128252397480e-1 4.539901553864e-2 2.529065440347e-2 5.746552336545e-3 3.654949031876e-2 4.894290302050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997267947516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785207392465e-1 5.184160568686e-1 4.442024400238e-1 7.551606149383e-1 4.483728407876e-1 5.064861959567e-1 1.786829633805e-1 5.027779614839e-1 4.812325321034e-2 3.356955582353e-2 2.692292131385e-3 3.364350419253e-2 4.661952947252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995106975774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820614261714e-1 5.166168756080e-1 4.496510260166e-1 7.583312979568e-1 4.436140474396e-1 5.021807646206e-1 1.756727420116e-1 5.032184119525e-1 4.796623544260e-2 3.362051350742e-2 2.574803983943e-3 3.303411135740e-2 4.656471970578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019695640088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997059978901e-1 5.065771094174e-1 4.530873916251e-1 7.576786635441e-1 4.831330293067e-1 4.998119549368e-1 1.852287457541e-1 4.731407452132e-1 4.707546242182e-2 3.342466151024e-2 6.226728584980e-3 2.773073268443e-2 4.687441719938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994384272808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988748587259e-1 5.828711503288e-1 3.918518581165e-1 5.881219115877e-1 4.105621201251e-1 5.364527680335e-1 2.923375073137e-1 5.099062737265e-1 4.919088440797e-2 6.303789366180e-2 5.975377491592e-2 5.615720152363e-2 5.526607034090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996812653252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755663903247e-1 5.197922630167e-1 4.493128971842e-1 7.574872713740e-1 4.439889217470e-1 4.989468113988e-1 1.802937629337e-1 5.051492459938e-1 4.755711778188e-2 3.398515972290e-2 2.445053698560e-3 3.514740513371e-2 4.714035294190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007823528402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885963335455e-1 5.140294063626e-1 4.719279846783e-1 7.536591590609e-1 4.413593028548e-1 4.696311321409e-1 1.840686375271e-1 5.227902327453e-1 4.580010010354e-2 2.531088509010e-2 5.976138293747e-3 3.555293123090e-2 4.912128476827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974292790639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939109611874e-1 5.873105062491e-1 3.981477069735e-1 5.782811732585e-1 3.849907372100e-1 5.444570279013e-1 2.832644417282e-1 5.261049699474e-1 5.042436103862e-2 5.596499066087e-2 6.259934214681e-2 5.758393180278e-2 5.125264053467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036186596610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.173361452541e-1 4.966656865954e-1 4.742624099451e-1 7.685772770192e-1 4.718863995771e-1 4.697896979182e-1 1.833260377805e-1 4.944058601554e-1 4.612555524482e-2 2.679511922932e-2 9.393828628180e-3 2.932048949440e-2 4.830208976861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021678793065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949629551625e-1 5.093364406562e-1 4.495880060593e-1 7.696393767964e-1 4.714513591658e-1 4.984999641781e-1 1.753026135216e-1 4.874288624019e-1 4.716324994489e-2 3.630008234825e-2 5.176826852298e-3 2.891872987436e-2 4.791032610335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006435284719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825750646261e-1 5.141985850483e-1 4.439568246833e-1 7.742481133255e-1 4.539623767278e-1 4.996598907378e-1 1.722932214648e-1 4.995912153233e-1 4.661835563376e-2 3.428844458754e-2 1.639057659650e-3 3.565410678293e-2 4.775002811839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000109307739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802284202497e-1 5.162470133901e-1 4.486027364071e-1 7.529661270061e-1 4.555534547286e-1 4.971103709925e-1 1.833789988479e-1 4.982919528808e-1 4.654644459083e-2 3.502726866095e-2 3.294054353961e-3 3.549461217565e-2 4.736785345517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992484057923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781128129220e-1 5.195298729464e-1 4.465213376186e-1 7.511156306002e-1 4.430969211001e-1 5.082190912451e-1 1.792293390314e-1 5.008199753562e-1 4.920891591348e-2 3.378058197275e-2 2.509367543120e-3 3.417439838214e-2 4.616581329133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984823605071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893259685931e-1 5.864915547447e-1 3.840236603420e-1 5.944079305496e-1 3.899775388493e-1 5.475207841790e-1 2.884699559619e-1 5.219419173093e-1 5.071513427549e-2 6.159530174163e-2 5.809762290318e-2 5.688371785739e-2 5.537251776452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981817971489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962943699259e-1 5.850760773690e-1 3.941801916510e-1 5.776201454868e-1 3.951988609987e-1 5.437811658512e-1 2.898942176706e-1 5.197460454169e-1 5.010180877241e-2 5.855839926511e-2 6.504234934154e-2 5.497043818041e-2 5.135390155943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014510650305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938638026055e-1 5.105452724880e-1 4.759733277158e-1 7.613414595223e-1 4.473970601355e-1 4.657861606460e-1 1.817291603174e-1 5.171367791343e-1 4.596524692399e-2 2.506363609113e-2 5.771392180735e-3 3.523800816032e-2 4.869934438456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996454512446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805083648200e-1 5.171719596159e-1 4.483553538752e-1 7.552361008640e-1 4.484211447551e-1 5.027673447205e-1 1.780982854929e-1 5.021741351656e-1 4.777547570433e-2 3.302121908266e-2 2.595317016640e-3 3.375012175606e-2 4.657968957681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997060255620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793428095411e-1 5.182772045704e-1 4.410006984318e-1 7.564166394202e-1 4.437429112578e-1 5.085414603415e-1 1.764559922573e-1 5.094535402097e-1 4.717290552379e-2 3.298378951944e-2 2.061419210284e-3 3.339051974879e-2 4.822036558803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010909508051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915922168671e-1 5.109383352583e-1 4.421625105383e-1 7.536173155371e-1 4.706768689555e-1 5.118685414824e-1 1.844464969589e-1 4.843222420274e-1 4.786336013843e-2 3.316424324905e-2 5.355961290450e-3 2.799231763547e-2 4.690909811266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995064213217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802892354984e-1 5.176974452319e-1 4.505522746747e-1 7.547206997248e-1 4.409191341133e-1 5.059843112012e-1 1.768329808715e-1 5.038431459710e-1 4.830614223949e-2 3.344384443242e-2 2.804864326703e-3 3.323683360270e-2 4.643330132882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994221197544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829489706843e-1 5.168952439530e-1 4.429456687236e-1 7.499109169464e-1 4.562089723453e-1 5.010623090535e-1 1.806507845104e-1 5.003867051400e-1 4.541334813397e-2 3.281398697012e-2 3.953015925925e-3 3.249140282312e-2 4.853987233414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977527728282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947629381254e-1 5.852943958843e-1 4.325178229628e-1 5.484442349229e-1 3.908105622045e-1 4.943531069888e-1 2.984384534595e-1 5.557799162211e-1 5.013132723600e-2 4.383102672758e-2 7.232041007567e-2 6.440875668316e-2 4.643477679061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018080975254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946350875423e-1 5.107291309286e-1 4.663427624060e-1 7.548572867506e-1 4.691055626328e-1 4.959544824939e-1 1.854318137133e-1 4.796530599133e-1 4.734925505660e-2 3.214891960598e-2 7.364817048902e-3 2.782828359048e-2 4.668051357137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998553977875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770903974529e-1 5.194683625230e-1 4.447026501286e-1 7.589604262094e-1 4.446687684646e-1 5.062724561268e-1 1.754942450118e-1 5.075457587557e-1 4.770674590532e-2 3.449655146640e-2 1.893934743812e-3 3.264095440440e-2 4.761272668226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001815115401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810271797188e-1 5.157248366867e-1 4.508223614213e-1 7.616050573298e-1 4.435152780118e-1 5.022756060110e-1 1.791731788519e-1 5.030757696188e-1 4.785899092178e-2 3.458661155179e-2 2.886621815202e-3 3.300862399444e-2 4.625499946803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995448620133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788359391311e-1 5.176299432126e-1 4.418624846553e-1 7.531826155238e-1 4.531296601173e-1 5.071550068013e-1 1.807740227197e-1 4.973322467974e-1 4.739186816579e-2 3.540857269212e-2 3.331926601474e-3 3.253625550208e-2 4.687807821271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019861215009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966808707603e-1 5.067863426383e-1 4.647286484583e-1 7.693505704988e-1 4.507970061544e-1 5.019059658623e-1 1.784512640531e-1 4.879046981102e-1 4.948186310007e-2 3.334829902332e-2 5.671223858815e-3 2.902555114820e-2 4.572891134329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002230042500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830934992354e-1 5.160675261318e-1 4.523135015158e-1 7.626948116416e-1 4.408416603687e-1 5.070026480017e-1 1.720309576909e-1 5.021595749427e-1 4.952091220450e-2 3.672206070376e-2 1.720586445682e-3 3.263804521243e-2 4.542425840503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997566506675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767136356818e-1 5.190553527698e-1 4.480379437587e-1 7.577399424082e-1 4.483666755802e-1 5.001217579168e-1 1.762109757823e-1 5.061274992062e-1 4.676278443623e-2 3.528242999463e-2 2.528132415852e-3 3.286214726904e-2 4.775722945484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015218546155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918480791298e-1 5.110051038221e-1 4.463862859437e-1 7.569230767441e-1 4.771157566679e-1 5.084752417378e-1 1.830883329804e-1 4.786452699662e-1 4.781596129235e-2 3.380878748264e-2 5.797501605577e-3 2.725041408760e-2 4.705873469439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998781404196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814562101621e-1 5.169725727937e-1 4.444065756681e-1 7.626759752061e-1 4.489867895896e-1 5.027530103296e-1 1.738815473615e-1 5.040535069290e-1 4.667185064582e-2 3.347629361338e-2 1.920987467906e-3 3.341455757678e-2 4.811152685245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998052972356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826132181100e-1 5.157510538553e-1 4.438234848400e-1 7.638256020241e-1 4.513439751886e-1 5.029783435360e-1 1.724156125822e-1 5.028298296737e-1 4.680889046829e-2 3.313988866655e-2 2.091677704868e-3 3.299260745950e-2 4.743878824659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998168658747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810907224511e-1 5.167400900007e-1 4.475313416467e-1 7.560317452879e-1 4.427349818040e-1 5.030937358643e-1 1.790927546173e-1 5.082008547186e-1 4.750427349184e-2 3.179331185369e-2 2.787645976822e-3 3.443160316925e-2 4.713559786497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987993681934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926890572121e-1 5.860814202492e-1 3.980134328513e-1 5.934532562568e-1 3.818517760068e-1 5.399355602257e-1 2.886077870844e-1 5.243186697375e-1 5.136549778211e-2 5.889367054910e-2 5.812105247382e-2 6.052148002649e-2 5.414102147901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974020959905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938482131766e-1 5.866862486137e-1 3.785535607426e-1 5.797869474071e-1 4.011943208550e-1 5.523439904725e-1 2.832246199057e-1 5.221440991572e-1 4.844149978927e-2 6.083540143109e-2 6.360388345979e-2 5.070074909448e-2 5.265742579990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015067627972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917409017088e-1 5.102876794851e-1 4.626233838383e-1 7.681137604968e-1 4.487141422429e-1 4.798306978700e-1 1.762587230045e-1 5.165316128053e-1 4.645673409926e-2 2.650870273790e-2 4.176695592375e-3 3.435936282125e-2 4.946523126967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996198026656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767691643314e-1 5.189024972154e-1 4.525201616633e-1 7.522848756167e-1 4.433635589519e-1 4.980416888417e-1 1.805482429531e-1 5.073140618916e-1 4.732888545407e-2 3.474665004299e-2 2.915888922440e-3 3.454166895625e-2 4.692068181506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021988547484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010535512338e-1 5.055373768147e-1 4.612854869041e-1 7.658822518213e-1 4.569905005773e-1 4.802540913821e-1 1.764915858817e-1 5.109443242538e-1 4.626593517386e-2 2.683876956125e-2 3.840876236828e-3 3.672381024706e-2 4.987998739622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016203040193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966269540566e-1 5.086548046563e-1 4.431536786508e-1 7.669422390089e-1 4.686829694234e-1 5.103039248068e-1 1.749476733556e-1 4.848071597602e-1 4.879085577211e-2 3.338930015580e-2 3.537043995732e-3 2.939738922432e-2 4.696904732591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998087444032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794969208292e-1 5.173486326866e-1 4.501484549453e-1 7.619542206305e-1 4.397784808371e-1 5.047039339075e-1 1.759872032857e-1 5.046739622526e-1 4.849403611203e-2 3.430806073686e-2 2.147244089790e-3 3.288804585080e-2 4.615824786774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997726898349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788888792861e-1 5.178823266447e-1 4.403867922961e-1 7.626138340680e-1 4.476658620334e-1 5.056033360957e-1 1.724969444266e-1 5.082300577075e-1 4.684953310734e-2 3.462094044151e-2 1.699933406986e-3 3.268438833223e-2 4.810407050293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986713324641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872279469504e-1 5.856361857064e-1 4.049770690057e-1 5.924709777650e-1 3.826781289180e-1 5.322893434007e-1 2.972135645750e-1 5.192715849824e-1 5.212672135236e-2 5.916309824862e-2 5.796966148064e-2 6.111827213238e-2 5.457077012344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013624100621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972391115760e-1 5.074179745542e-1 4.508289772630e-1 7.556738046454e-1 4.669088579625e-1 5.026873247499e-1 1.834435103400e-1 4.868870383236e-1 4.744599989535e-2 3.290237318765e-2 5.074485473592e-3 2.961452647308e-2 4.750011617703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992824824743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774502218896e-1 5.193856855462e-1 4.425654666623e-1 7.537884493368e-1 4.449758842036e-1 5.078276816198e-1 1.783619113137e-1 5.052876251546e-1 4.797014289438e-2 3.315478029377e-2 2.647437295073e-3 3.267363804792e-2 4.673590048561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992984026090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765951964205e-1 5.186906613454e-1 4.515857922373e-1 7.531342491611e-1 4.351670665885e-1 5.008411674048e-1 1.807910178712e-1 5.128549685498e-1 4.783744662814e-2 3.228363185627e-2 2.802851305884e-3 3.357727472568e-2 4.682270199498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017181360456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964688754477e-1 5.080929783586e-1 4.466816459618e-1 7.510778090726e-1 4.825560256742e-1 5.069184685431e-1 1.902666431624e-1 4.738079174367e-1 4.710050252284e-2 3.382364295399e-2 7.329456580145e-3 2.626032053548e-2 4.679707420648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977736924720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907768358716e-1 5.860461104082e-1 3.825460108132e-1 5.663077726596e-1 4.137672633086e-1 5.480068718631e-1 2.985918414421e-1 5.123306046430e-1 4.802248827156e-2 6.179189962766e-2 6.786538367116e-2 5.032613978031e-2 5.135770236006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015007564550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932693532962e-1 5.102175617343e-1 4.638409247670e-1 7.616178108488e-1 4.450296045640e-1 4.812840442819e-1 1.782846978110e-1 5.194006523834e-1 4.660636656902e-2 2.624690669346e-2 4.689942728161e-3 3.562122360724e-2 4.889847526529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997531219773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796710021932e-1 5.182538388671e-1 4.431778202070e-1 7.559712482250e-1 4.431241838931e-1 5.067365466949e-1 1.795074141718e-1 5.046895482679e-1 4.815190058294e-2 3.326192983122e-2 2.881087612156e-3 3.501675534354e-2 4.708794388265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994162103192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792810778438e-1 5.183163510439e-1 4.457849597210e-1 7.604706453180e-1 4.479668738263e-1 5.056006510201e-1 1.723425252052e-1 5.031891353422e-1 4.741205110921e-2 3.222274486344e-2 1.916121230845e-3 3.253833852783e-2 4.712062814014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999899578345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817842760436e-1 5.166094919420e-1 4.509153936301e-1 7.573148108601e-1 4.481505584235e-1 4.984387433107e-1 1.794432889346e-1 5.037447555980e-1 4.663377066514e-2 3.242884630023e-2 3.153431556763e-3 3.353719301089e-2 4.774501806918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999190901991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830579481626e-1 5.153435730384e-1 4.549068654326e-1 7.541926856299e-1 4.431999166440e-1 4.944821487264e-1 1.810095996890e-1 5.075855286774e-1 4.717204475599e-2 3.221281186141e-2 3.914326979007e-3 3.506321759337e-2 4.705023480052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017939267249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992181859401e-1 5.059858073494e-1 4.886460269030e-1 7.469776825576e-1 4.498148580809e-1 4.555970703698e-1 1.940062293440e-1 5.164522797296e-1 4.484343520531e-2 2.440106595859e-2 7.992397019046e-3 3.614536189767e-2 4.785886689433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992570190570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808884116439e-1 5.177356911278e-1 4.410842672831e-1 7.503961152555e-1 4.496879602884e-1 5.030289109790e-1 1.791581353965e-1 5.058248934693e-1 4.596707707721e-2 3.265049231455e-2 2.995505432711e-3 3.419183318541e-2 4.896089711709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995700608795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813184307136e-1 5.172819870496e-1 4.490933693361e-1 7.613085262867e-1 4.449499381852e-1 5.032701338163e-1 1.717754461270e-1 5.050636449681e-1 4.769993178264e-2 3.209199024044e-2 2.103225031857e-3 3.283690554474e-2 4.690707971280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997998259011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827145101650e-1 5.155585757174e-1 4.541134595340e-1 7.574984126725e-1 4.493790089286e-1 4.974234102173e-1 1.783389713250e-1 4.996845422838e-1 4.755607513885e-2 3.172395166226e-2 3.534957586320e-3 3.426090572678e-2 4.621147805301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997354799059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827672306553e-1 5.161047675255e-1 4.473920123666e-1 7.576448356184e-1 4.467358385263e-1 5.007539807803e-1 1.776809757602e-1 5.062128645218e-1 4.691544075506e-2 3.123870457022e-2 3.414033713377e-3 3.319289669619e-2 4.730121756964e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996195178979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212044226032e0 4.020858578934e-1 1.173297348016e0 1.139985166856e0 1.872606408241e0 1.421800280316e-1 7.583448993357e-2 -6.953893988253e-2 5.230141429876e-3 1.670971224538e-2 1.256228273429e-2 9.583628522639e-3 3.614828924636e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994668504686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218225134161e0 3.984290171260e-1 1.695066693183e0 1.130094930459e0 1.357773181086e0 -1.510221894966e-2 7.420726613964e-2 8.858222284978e-2 4.030472945300e-3 1.119962619535e-2 1.259884259795e-2 1.471241299056e-2 4.850923903035e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979646742212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194400844131e0 4.121953960736e-1 1.695375917836e0 1.129352719948e0 1.335958715038e0 -1.066702122284e-2 7.666720205034e-2 9.841940323449e-2 3.934960123542e-3 1.142127646718e-2 1.293286681782e-2 1.504139690121e-2 4.613064813913e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993156691844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208109059287e0 4.043925081102e-1 1.165201979319e0 1.142351034672e0 1.872769838070e0 1.442556235913e-1 7.657490443105e-2 -6.831777889460e-2 5.093258126448e-3 1.720090435200e-2 1.238004721946e-2 9.739913417308e-3 3.405400143120e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994061298618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223125558149e0 3.962672905263e-1 1.693515533674e0 1.138970496552e0 1.345062986115e0 -1.402519531976e-2 7.491524453236e-2 8.911958110604e-2 4.013481480504e-3 1.109286361600e-2 1.254522194659e-2 1.470002403547e-2 4.758212205339e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987886570836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206918230851e0 4.045643510369e-1 1.691090518845e0 1.128185021327e0 1.348491662676e0 -1.085772166020e-2 7.653410794132e-2 9.494302044335e-2 4.205848894089e-3 1.125062498591e-2 1.291368493918e-2 1.479354045900e-2 4.853680097626e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997248295096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231493319511e0 3.922550008054e-1 1.173068824091e0 1.142535669766e0 1.867795569274e0 1.380293723392e-1 7.323836110409e-2 -6.788088903944e-2 5.028576889059e-3 1.623623191746e-2 1.261814129634e-2 9.057201418453e-3 3.772915724096e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992482616171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217499235234e0 4.012119831366e-1 1.659528563356e0 1.125438304676e0 1.391842846849e0 -4.957551392689e-3 7.615817873107e-2 7.787463737017e-2 3.754268556963e-3 1.146574441232e-2 1.244191755762e-2 1.543247016629e-2 4.792017517083e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947637699297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153516051065e0 4.345146210932e-1 1.114291652886e0 1.115101985347e0 1.837844747849e0 1.945266434078e-1 8.854576217321e-2 -4.285314200704e-2 5.423092533547e-3 1.752161096463e-2 1.533178749230e-2 9.588703701313e-3 4.284182791363e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986154470193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207268506362e0 4.062479275752e-1 1.670636491316e0 1.125391283298e0 1.368000438918e0 -5.917967925889e-3 7.909449083117e-2 8.712184234346e-2 3.941962597026e-3 1.143319092181e-2 1.248161096805e-2 1.556379074909e-2 4.890902239841e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982115556845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206603995851e0 4.066513724149e-1 1.677603305667e0 1.118917158521e0 1.372074604226e0 -7.536746082444e-3 7.667678665951e-2 8.386727049851e-2 3.753574994239e-3 1.142998114040e-2 1.248118660192e-2 1.512631658033e-2 4.466749773594e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981241313301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199233248412e0 4.096339770846e-1 1.708278827764e0 1.115626981142e0 1.332374629075e0 -1.264009564568e-2 7.814503604004e-2 1.021196763283e-1 4.118346265799e-3 1.124992667213e-2 1.315244167035e-2 1.507252499088e-2 4.875793502684e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970046146818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187394990600e0 4.173551942928e-1 1.676338162452e0 1.117330033499e0 1.344395531566e0 -3.756560236456e-3 7.965091344041e-2 1.027441641663e-1 4.048184631525e-3 1.158626742362e-2 1.308766487076e-2 1.520954568852e-2 4.662054423914e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966410853917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177808014395e0 4.218518507124e-1 1.678055694439e0 1.112712107924e0 1.339001698075e0 -9.403353535908e-4 8.086617813617e-2 1.079709888006e-1 4.073163120079e-3 1.149884379649e-2 1.363988305024e-2 1.511085996951e-2 4.761906851262e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004618014569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238456810937e0 3.880798533921e-1 1.693116022126e0 1.150676834106e0 1.358575678541e0 -1.811224879533e-2 6.978932483030e-2 7.792848295570e-2 3.922394093406e-3 1.094297520790e-2 1.206040882672e-2 1.436067057105e-2 4.820807778366e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980760895129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204056844983e0 4.067888906486e-1 1.157967585146e0 1.127190152023e0 1.853954489196e0 1.581673641349e-1 7.959916073897e-2 -5.589233666223e-2 5.305009520758e-3 1.677320898261e-2 1.355100676485e-2 9.188543471429e-3 4.110976181901e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985684976412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210620725038e0 4.033115068109e-1 1.171652994253e0 1.130546340503e0 1.855298282754e0 1.521084518550e-1 7.576976058713e-2 -6.173849471811e-2 5.261097569730e-3 1.643944656536e-2 1.322572747427e-2 9.230214748935e-3 3.958922970202e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963987837871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173413996941e0 4.238178473940e-1 1.667081818630e0 1.126272702325e0 1.328924913251e0 3.437865709676e-3 8.091834807285e-2 1.105209053287e-1 4.277966948121e-3 1.162237812470e-2 1.369980414949e-2 1.513850217251e-2 4.860788824825e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.281627641482e-2" y3="-1.483301097670e-2" z3="2.744986797965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188321820524e0" y3="6.953757718505e-1" z3="-8.986390652991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152461384644e0" y3="2.141604205567e0" z3="-3.445179419129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.312656713271e-2" y3="2.891819874810e0" z3="5.906479528305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515514756494e0" y3="-5.415181649379e-3" z3="7.026920324122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271093246202e0" y3="6.821624944018e-1" z3="-2.258128541490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277732525632e0" y3="2.193733209591e0" z3="-1.449586222553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515596909166e0" y3="2.870894328114e0" z3="1.692736798386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951254158477e0" y3="1.759929985865e-2" z3="3.298397367757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709102297888e0" y3="7.210128563166e-1" z3="-7.115214249555e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686213800471e0" y3="2.143984385423e0" z3="2.163726332695e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905833028690e0" y3="2.891500317806e0" z3="-2.097445699312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377393734293e0" y3="-1.429399669434e-2" z3="-5.295412350237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180932634951e0" y3="6.888173068237e-1" z3="-1.320945478243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209529855542e0" y3="2.141169881310e0" z3="-3.629130094493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401642897383e0" y3="2.873457378484e0" z3="2.903552566850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881984000287e0" y3="-1.668220481668e-2" z3="1.035228482152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649987654905e0" y3="6.854507272873e-1" z3="-2.290415580351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660908624355e0" y3="2.187802044896e0" z3="-8.736002214706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864641032093e0" y3="2.852852070553e0" z3="3.758790570569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433304788e1" y3="-1.075067360206e-2" z3="2.130829118397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106734785984e1" y3="7.004207811218e-1" z3="2.211910635924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106591212969e1" y3="2.138796480653e0" z3="3.647584299647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227686355640e1" y3="2.861048473244e0" z3="4.077619682265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472166254372e1" y3="1.620815297977e-2" z3="-4.484497741800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351916743194e1" y3="6.933429826511e-1" z3="1.056477969810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347251509661e1" y3="2.150800173146e0" z3="-4.771810926907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474404793738e1" y3="2.903287985713e0" z3="-1.276624226656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724707043930e1" y3="-2.922940622971e-2" z3="-3.388087965619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594005473172e1" y3="7.391838335411e-1" z3="-4.036042584153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599430778833e1" y3="2.168661748161e0" z3="-1.451423156866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719447186228e1" y3="2.836640429532e0" z3="-7.592520554035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969683030511e1" y3="2.470655196330e-2" z3="1.469322124823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847034006169e1" y3="7.402819723769e-1" z3="-1.392578924306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842745861200e1" y3="2.116902217481e0" z3="-1.592237700051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966119149971e1" y3="2.879519499038e0" z3="-2.964730496095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.496547925302e-2" y3="4.245067517588e0" z3="3.274140317693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234831764280e0" y3="4.957296345317e0" z3="3.430953384026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230694021505e0" y3="6.382822074328e0" z3="5.061250583510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.286177768645e-3" y3="7.093825788702e0" z3="5.547318962654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496019128707e0" y3="4.274844299078e0" z3="3.790076668497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255261929054e0" y3="4.978375670596e0" z3="4.679518552006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244021964145e0" y3="6.377157555363e0" z3="5.368219755305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477739797685e0" y3="7.110373746606e0" z3="4.041858582170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935896356974e0" y3="4.284766856985e0" z3="2.034713084087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720985432788e0" y3="4.978902126662e0" z3="3.874151820976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731373896893e0" y3="6.401665170364e0" z3="3.359644890916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927479962834e0" y3="7.069289974718e0" z3="7.869484015529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388417824882e0" y3="4.237390805347e0" z3="2.520864995342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151797577830e0" y3="4.960710313451e0" z3="2.441147855206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165360525503e0" y3="6.382039712585e0" z3="1.697109214808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391624017902e0" y3="7.048993898676e0" z3="7.511002166194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844376243867e0" y3="4.254738396703e0" z3="5.462795367190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613704625466e0" y3="4.954852841616e0" z3="4.326452974711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610917454740e0" y3="6.360319394524e0" z3="3.054036209764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851402116043e0" y3="7.050412788760e0" z3="2.716927900314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229698844487e1" y3="4.255769651179e0" z3="5.534135166915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107273964202e1" y3="4.970368252436e0" z3="6.351827288214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725806823e1" y3="6.391342669507e0" z3="5.042580588331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230425130827e1" y3="7.118491726110e0" z3="4.160598040918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475539171411e1" y3="4.304712941666e0" z3="2.666967398232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354601251393e1" y3="4.984337919610e0" z3="4.802313750420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354207068933e1" y3="6.398496290871e0" z3="4.951650888704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476994587348e1" y3="7.098550918572e0" z3="3.550478633776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722064802328e1" y3="4.268534645048e0" z3="6.520978928275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598589145791e1" y3="4.987960216280e0" z3="2.017459214571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597544258022e1" y3="6.388193024094e0" z3="2.399796589913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718653793305e1" y3="7.125854086455e0" z3="-7.058486036650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967863596188e1" y3="4.272806138637e0" z3="1.280887958444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843708909890e1" y3="4.937784451491e0" z3="1.443224368678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848337011989e1" y3="6.382602062808e0" z3="-2.073669035512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968738899729e1" y3="7.105857675397e0" z3="3.513399524823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.746737752089e-2" y3="8.492474453970e0" z3="3.991482963289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227700964003e0" y3="9.221615700858e0" z3="3.745571859634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228542201154e0" y3="1.065502596439e1" z3="2.529301994210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.114738141389e-2" y3="1.137636581736e1" z3="5.887685641122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454682938518e0" y3="8.474852140420e0" z3="2.038781969518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200845926916e0" y3="9.166548803313e0" z3="1.092352431443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219762975837e0" y3="1.064012929623e1" z3="-1.997316575063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489755110936e0" y3="1.135720642172e1" z3="4.458186665274e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899318996620e0" y3="8.461192734680e0" z3="-3.613848072241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633494478694e0" y3="9.207330380865e0" z3="-2.419830169514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686917313354e0" y3="1.065483110646e1" z3="-7.742382526578e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913939451393e0" y3="1.133768750025e1" z3="1.469318597124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416630843901e0" y3="8.474577975828e0" z3="-2.428728457595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157852785594e0" y3="9.239079417114e0" z3="-3.913802227146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152226034070e0" y3="1.064782518939e1" z3="2.627082419833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361756129733e0" y3="1.131585201660e1" z3="2.007860638353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838510250151e0" y3="8.451044002366e0" z3="-1.545092158273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623236001784e0" y3="9.220692233583e0" z3="4.369736806159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611960339756e0" y3="1.059272895751e1" z3="1.384700044419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856855140280e0" y3="1.131142739920e1" z3="1.671463713705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232147950044e1" y3="8.450807946485e0" z3="4.868631488126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111040146096e1" y3="9.193723738451e0" z3="-2.852029356352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108094266420e1" y3="1.064134356116e1" z3="-1.839144661177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228339933542e1" y3="1.134480438783e1" z3="6.063507170478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479352175970e1" y3="8.494540868428e0" z3="8.697797167898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355392445939e1" y3="9.124797087581e0" z3="-2.562178297258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353364108816e1" y3="1.069102219069e1" z3="-2.844733634330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477172726106e1" y3="1.137889681542e1" z3="-7.902454279482e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721260149856e1" y3="8.557296297985e0" z3="1.761033419396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598463006259e1" y3="9.236602884331e0" z3="7.205891219312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598655009900e1" y3="1.066526150761e1" z3="1.033105689817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722271270939e1" y3="1.133972819806e1" z3="1.082416546258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966110672738e1" y3="8.512245906189e0" z3="3.754396028770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842370822736e1" y3="9.230041801060e0" z3="2.943773776101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604505460e1" y3="1.065551869925e1" z3="2.801115999847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967024798020e1" y3="1.136328233284e1" z3="2.744922967602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.246559774616e-3" y3="1.275560473777e1" z3="-3.129067833480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207796924854e0" y3="1.349757908133e1" z3="1.072503573336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227486320762e0" y3="1.490440176959e1" z3="3.029816719856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.862813226918e-2" y3="1.563637967808e1" z3="-3.434577621167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492630706641e0" y3="1.275302126435e1" z3="7.088465419283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259002012024e0" y3="1.344473523464e1" z3="-2.893612612840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279465113705e0" y3="1.492130346305e1" z3="-3.651691132659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488772304659e0" y3="1.562602838487e1" z3="7.193964381734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911201158870e0" y3="1.275050283705e1" z3="3.178101376231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689125645569e0" y3="1.346542406900e1" z3="2.274621583713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681402669098e0" y3="1.490277984813e1" z3="2.425730740197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912492616404e0" y3="1.560186677379e1" z3="3.478122823726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373717768414e0" y3="1.273854083386e1" z3="3.609882021776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148139477486e0" y3="1.345428336013e1" z3="3.995497883111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152098247683e0" y3="1.487458471960e1" z3="3.780132448110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379795913374e0" y3="1.555058089328e1" z3="2.564101609428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847596654147e0" y3="1.272311855472e1" z3="2.504585797491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601134104531e0" y3="1.344301691716e1" z3="3.092606943529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583758971451e0" y3="1.484642012825e1" z3="2.174278407910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804115624107e0" y3="1.557127249843e1" z3="-1.666841821536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229304980253e1" y3="1.273805311180e1" z3="2.732837247563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579171794e1" y3="1.341496735670e1" z3="2.405744186169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109172867732e1" y3="1.482873050976e1" z3="-1.021410271891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233322789815e1" y3="1.556564463711e1" z3="3.933246969668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472753011910e1" y3="1.277560245967e1" z3="1.808208716423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352616803625e1" y3="1.346708737434e1" z3="2.803066234709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352065496769e1" y3="1.490406139947e1" z3="2.357645086727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476962664264e1" y3="1.563428991432e1" z3="3.096069263583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724896097990e1" y3="1.278182639663e1" z3="-8.860475297651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596004597430e1" y3="1.352965138365e1" z3="-2.120506413773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599466532384e1" y3="1.494502839656e1" z3="3.235870078059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721833241381e1" y3="1.562598015175e1" z3="3.793641898619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968074029175e1" y3="1.278733526390e1" z3="2.327758313787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847565801479e1" y3="1.350845968992e1" z3="2.087709974120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846121044352e1" y3="1.490477563025e1" z3="2.977465652735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969054587379e1" y3="1.561364953465e1" z3="2.431963808475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.067321599023e-3" y3="1.710111058681e1" z3="-1.213377020683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231418940820e0" y3="1.776852822187e1" z3="2.857099792347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215399402210e0" y3="1.918095895614e1" z3="3.138983260693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.202373676907e-2" y3="1.987390465079e1" z3="2.222971489975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472852024357e0" y3="1.702691491109e1" z3="2.283522678524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266809062974e0" y3="1.776978531816e1" z3="1.546184993235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264181270145e0" y3="1.915315769829e1" z3="2.492595761562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503736747224e0" y3="1.986654950134e1" z3="2.627730233878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901932783823e0" y3="1.700516148789e1" z3="3.179290400647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703277633329e0" y3="1.773030045195e1" z3="3.590710994341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718074209359e0" y3="1.915863192987e1" z3="3.127563107238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945505962778e0" y3="1.987788434407e1" z3="2.049231621051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398055012956e0" y3="1.697832830236e1" z3="-8.305675179865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121478072110e0" y3="1.773078275347e1" z3="-9.733150319172e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162458512842e0" y3="1.917633506821e1" z3="1.648509833341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382976684172e0" y3="1.985264476517e1" z3="9.486438647273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848569972588e0" y3="1.703069444037e1" z3="6.495573636538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642185749486e0" y3="1.773321681552e1" z3="7.685528836282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630420885612e0" y3="1.913119047606e1" z3="9.591837634113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861375975707e0" y3="1.983374895850e1" z3="1.195442827180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230435361039e1" y3="1.698525934140e1" z3="-2.877557413049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105985479269e1" y3="1.771913810995e1" z3="-5.367399780644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108309461206e1" y3="1.912176076184e1" z3="7.032299664799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231471256119e1" y3="1.984847925105e1" z3="1.047122421080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479136953411e1" y3="1.703139193506e1" z3="2.314349897825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358926301548e1" y3="1.774129709209e1" z3="-1.837678573570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354619901083e1" y3="1.917983994790e1" z3="3.800589936466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475760108551e1" y3="1.987753600216e1" z3="3.380337506988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722559333765e1" y3="1.704453535025e1" z3="4.380817986621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599903848049e1" y3="1.774813601000e1" z3="3.286405837075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600527225026e1" y3="1.916304773124e1" z3="1.287181087642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721748613340e1" y3="1.984120406526e1" z3="8.176736276074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968631931936e1" y3="1.705068763368e1" z3="3.453961771712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845409692551e1" y3="1.775914452986e1" z3="4.301918342435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844730056651e1" y3="1.917004029993e1" z3="3.001994892105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967455108159e1" y3="1.989000200405e1" z3="2.380896725134e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.294687723805e-1" y3="1.652854972271e1" z3="-1.476537214894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680088844345e0" y3="1.730304078979e1" z3="-1.306431648872e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305030396826e1" y3="1.734446653906e1" z3="-1.484992359690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392234502187e0" y3="1.413102723976e1" z3="-1.579182803734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041966604307e1" y3="1.509831114997e1" z3="-1.393370903982e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659183748576e1" y3="1.323575166729e1" z3="-1.306358992949e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.153830367932e0" y3="9.768351212257e0" z3="-1.356310474817e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903842130461e0" y3="8.880484918136e0" z3="-1.576266838437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351509087928e1" y3="9.891208973716e0" z3="-1.477652118602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110525156480e0" y3="8.740251489751e0" z3="-1.548373945084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043452556105e1" y3="8.714309965710e0" z3="-1.479455380687e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788427741253e1" y3="6.766132025503e0" z3="-1.295714713316e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765568139882e0" y3="2.620862069959e0" z3="-1.565585519881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506790274255e0" y3="2.635944330568e0" z3="-1.519410397869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394463612571e1" y3="2.633804578259e0" z3="-1.346336609041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288640932826e0" y3="1.484322628597e0" z3="-1.430026458793e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.770862073174e0" y3="1.523719746396e0" z3="-1.401834345533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658657412216e1" y3="2.494841281846e-1" z3="-1.602272176295e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0128,-.0148,.0274;-1.1883,.6954,-.0899;-1.1525,2.1416,-.3445;.0331,2.8918,.0591;2.5155,-.0054,.0703;1.2711,.6822,-.2258;1.2777,2.1937,-.145;2.5156,2.8709,.1693;4.9513,.0176,.033;3.7091,.721,-.0071;3.6862,2.144,.0022;4.9058,2.8915,-.2097;7.3774,-.0143,-.053;6.1809,.6888,-.1321;6.2095,2.1412,-.3629;7.4016,2.8735,.029;9.882,-.0167,.1035;8.65,.6855,-.229;8.6609,2.1878,-.0874;9.8646,2.8529,.3759;12.3043,-.0108,.2131;11.0673,.7004,.2212;11.0659,2.1388,.3648;12.2769,2.861,.4078;14.7217,.0162,-.0448;13.5192,.6933,.1056;13.4725,2.1508,-.0477;14.744,2.9033,-.1277;17.2471,-.0292,-.3388;15.9401,.7392,-.4036;15.9943,2.1687,-.1451;17.1945,2.8366,-.0759;19.6968,.0247,.0147;18.4703,.7403,-.1393;18.4275,2.1169,-.1592;19.6612,2.8795,-.2965;.015,4.2451,.3274;-1.2348,4.9573,.3431;-1.2307,6.3828,.5061;-.0013,7.0938,.5547;2.496,4.2748,.379;1.2553,4.9784,.468;1.244,6.3772,.5368;2.4777,7.1104,.4042;4.9359,4.2848,.2035;3.721,4.9789,.3874;3.7314,6.4017,.336;4.9275,7.0693,.0787;7.3884,4.2374,.2521;6.1518,4.9607,.2441;6.1654,6.382,.1697;7.3916,7.049,.0751;9.8444,4.2547,.5463;8.6137,4.9549,.4326;8.6109,6.3603,.3054;9.8514,7.0504,.2717;12.297,4.2558,.5534;11.0727,4.9704,.6352;11.0573,6.3913,.5043;12.3043,7.1185,.4161;14.7554,4.3047,.2667;13.546,4.9843,.4802;13.5421,6.3985,.4952;14.7699,7.0986,.355;17.2206,4.2685,.0652;15.9859,4.988,.2017;15.9754,6.3882,.24;17.1865,7.1259,-.0706;19.6786,4.2728,.1281;18.4371,4.9378,.1443;18.4834,6.3826,-.0207;19.6874,7.1059,.3513;-.0275,8.4925,.3991;-1.2277,9.2216,.3746;-1.2285,10.655,.2529;-.0211,11.3764,.0589;2.4547,8.4749,.2039;1.2008,9.1665,.0109;1.2198,10.6401,-.1997;2.4898,11.3572,.0045;4.8993,8.4612,-.3614;3.6335,9.2073,-.242;3.6869,10.6548,-.0077;4.9139,11.3377,.1469;7.4166,8.4746,-.2429;6.1579,9.2391,-.3914;6.1522,10.6478,.0263;7.3618,11.3159,.2008;9.8385,8.451,-.1545;8.6232,9.2207,.0437;8.612,10.5927,.1385;9.8569,11.3114,.1671;12.3215,8.4508,.0487;11.1104,9.1937,-.2852;11.0809,10.6413,-.0184;12.2834,11.3448,.0606;14.7935,8.4945,.087;13.5539,9.1248,-.2562;13.5336,10.691,-.2845;14.7717,11.3789,-.0079;17.2126,8.5573,.1761;15.9846,9.2366,.0721;15.9866,10.6653,.0103;17.2227,11.3397,.1082;19.6611,8.5122,.3754;18.4237,9.23,.2944;18.426,10.6555,.2801;19.6702,11.3633,.2745;-.0082,12.7556,-.0313;-1.2078,13.4976,.1073;-1.2275,14.9044,.0303;-.0186,15.6364,-.3435;2.4926,12.753,.0709;1.259,13.4447,-.2894;1.2795,14.9213,-.3652;2.4888,15.626,.0719;4.9112,12.7505,.3178;3.6891,13.4654,.2275;3.6814,14.9028,.2426;4.9125,15.6019,.3478;7.3737,12.7385,.361;6.1481,13.4543,.3995;6.1521,14.8746,.378;7.3798,15.5506,.2564;9.8476,12.7231,.2505;8.6011,13.443,.3093;8.5838,14.8464,.2174;9.8041,15.5713,-.1667;12.293,12.7381,.2733;11.0658,13.415,.2406;11.0917,14.8287,-.1021;12.3332,15.5656,.0393;14.7275,12.7756,.1808;13.5262,13.4671,.2803;13.5207,14.9041,.2358;14.7696,15.6343,.3096;17.249,12.7818,-.0886;15.96,13.5297,-.0212;15.9947,14.945,.3236;17.2183,15.626,.3794;19.6807,12.7873,.2328;18.4757,13.5085,.2088;18.4612,14.9048,.2977;19.6905,15.6136,.2432;-.0011,17.1011,-.1213;-1.2314,17.7685,.2857;-1.2154,19.181,.3139;.022,19.8739,.2223;2.4729,17.0269,.2284;1.2668,17.7698,.1546;1.2642,19.1532,.2493;2.5037,19.8665,.2628;4.9019,17.0052,.3179;3.7033,17.7303,.3591;3.7181,19.1586,.3128;4.9455,19.8779,.2049;7.3981,16.9783,-.0831;6.1215,17.7308,-.0097;6.1625,19.1763,.1649;7.383,19.8526,.0949;9.8486,17.0307,.0065;8.6422,17.7332,.0769;8.6304,19.1312,.0959;9.8614,19.8337,.1195;12.3044,16.9853,-.2878;11.0599,17.7191,-.0537;11.0831,19.1218,.0703;12.3147,19.8485,.1047;14.7914,17.0314,.2314;13.5893,17.7413,-.1838;13.5462,19.1798,.038;14.7576,19.8775,.0338;17.2256,17.0445,.4381;15.999,17.7481,.3286;16.0053,19.163,.1287;17.2175,19.8412,.0818;19.6863,17.0507,.3454;18.4541,17.7591,.4302;18.4473,19.17,.3002;19.6746,19.89,.2381;-.1295,16.5285,-1.4765;6.6801,17.303,-1.3064;13.0503,17.3445,-1.485;1.3922,14.131,-1.5792;10.4197,15.0983,-1.3934;16.5918,13.2358,-1.3064;1.1538,9.7684,-1.3563;6.9038,8.8805,-1.5763;13.5151,9.8912,-1.4777;4.1105,8.7403,-1.5484;10.4345,8.7143,-1.4795;17.8843,6.7661,-1.2957;-1.7656,2.6209,-1.5656;5.5068,2.6359,-1.5194;13.9446,2.6338,-1.3463;1.2886,1.4843,-1.43;8.7709,1.5237,-1.4018;16.5866,.2495,-1.6023;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="145">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.281627641482e-2" y3="-1.483301097670e-2" z3="2.744986797965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188321820524e0" y3="6.953757718505e-1" z3="-8.986390652991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152461384644e0" y3="2.141604205567e0" z3="-3.445179419129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.312656713271e-2" y3="2.891819874810e0" z3="5.906479528305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515514756494e0" y3="-5.415181649379e-3" z3="7.026920324122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271093246202e0" y3="6.821624944018e-1" z3="-2.258128541490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277732525632e0" y3="2.193733209591e0" z3="-1.449586222553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515596909166e0" y3="2.870894328114e0" z3="1.692736798386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951254158477e0" y3="1.759929985865e-2" z3="3.298397367757e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709102297888e0" y3="7.210128563166e-1" z3="-7.115214249555e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686213800471e0" y3="2.143984385423e0" z3="2.163726332695e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905833028690e0" y3="2.891500317806e0" z3="-2.097445699312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377393734293e0" y3="-1.429399669434e-2" z3="-5.295412350237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180932634951e0" y3="6.888173068237e-1" z3="-1.320945478243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209529855542e0" y3="2.141169881310e0" z3="-3.629130094493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401642897383e0" y3="2.873457378484e0" z3="2.903552566850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881984000287e0" y3="-1.668220481668e-2" z3="1.035228482152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649987654905e0" y3="6.854507272873e-1" z3="-2.290415580351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660908624355e0" y3="2.187802044896e0" z3="-8.736002214706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864641032093e0" y3="2.852852070553e0" z3="3.758790570569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433304788e1" y3="-1.075067360206e-2" z3="2.130829118397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106734785984e1" y3="7.004207811218e-1" z3="2.211910635924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106591212969e1" y3="2.138796480653e0" z3="3.647584299647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227686355640e1" y3="2.861048473244e0" z3="4.077619682265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472166254372e1" y3="1.620815297977e-2" z3="-4.484497741800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351916743194e1" y3="6.933429826511e-1" z3="1.056477969810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347251509661e1" y3="2.150800173146e0" z3="-4.771810926907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474404793738e1" y3="2.903287985713e0" z3="-1.276624226656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724707043930e1" y3="-2.922940622971e-2" z3="-3.388087965619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594005473172e1" y3="7.391838335411e-1" z3="-4.036042584153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599430778833e1" y3="2.168661748161e0" z3="-1.451423156866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719447186228e1" y3="2.836640429532e0" z3="-7.592520554035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969683030511e1" y3="2.470655196330e-2" z3="1.469322124823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847034006169e1" y3="7.402819723769e-1" z3="-1.392578924306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842745861200e1" y3="2.116902217481e0" z3="-1.592237700051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966119149971e1" y3="2.879519499038e0" z3="-2.964730496095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.496547925302e-2" y3="4.245067517588e0" z3="3.274140317693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234831764280e0" y3="4.957296345317e0" z3="3.430953384026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230694021505e0" y3="6.382822074328e0" z3="5.061250583510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.286177768645e-3" y3="7.093825788702e0" z3="5.547318962654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496019128707e0" y3="4.274844299078e0" z3="3.790076668497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255261929054e0" y3="4.978375670596e0" z3="4.679518552006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244021964145e0" y3="6.377157555363e0" z3="5.368219755305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477739797685e0" y3="7.110373746606e0" z3="4.041858582170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935896356974e0" y3="4.284766856985e0" z3="2.034713084087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720985432788e0" y3="4.978902126662e0" z3="3.874151820976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731373896893e0" y3="6.401665170364e0" z3="3.359644890916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927479962834e0" y3="7.069289974718e0" z3="7.869484015529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388417824882e0" y3="4.237390805347e0" z3="2.520864995342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151797577830e0" y3="4.960710313451e0" z3="2.441147855206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165360525503e0" y3="6.382039712585e0" z3="1.697109214808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391624017902e0" y3="7.048993898676e0" z3="7.511002166194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844376243867e0" y3="4.254738396703e0" z3="5.462795367190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613704625466e0" y3="4.954852841616e0" z3="4.326452974711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610917454740e0" y3="6.360319394524e0" z3="3.054036209764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851402116043e0" y3="7.050412788760e0" z3="2.716927900314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229698844487e1" y3="4.255769651179e0" z3="5.534135166915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107273964202e1" y3="4.970368252436e0" z3="6.351827288214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725806823e1" y3="6.391342669507e0" z3="5.042580588331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230425130827e1" y3="7.118491726110e0" z3="4.160598040918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475539171411e1" y3="4.304712941666e0" z3="2.666967398232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354601251393e1" y3="4.984337919610e0" z3="4.802313750420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354207068933e1" y3="6.398496290871e0" z3="4.951650888704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476994587348e1" y3="7.098550918572e0" z3="3.550478633776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722064802328e1" y3="4.268534645048e0" z3="6.520978928275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598589145791e1" y3="4.987960216280e0" z3="2.017459214571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597544258022e1" y3="6.388193024094e0" z3="2.399796589913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718653793305e1" y3="7.125854086455e0" z3="-7.058486036650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967863596188e1" y3="4.272806138637e0" z3="1.280887958444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843708909890e1" y3="4.937784451491e0" z3="1.443224368678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848337011989e1" y3="6.382602062808e0" z3="-2.073669035512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968738899729e1" y3="7.105857675397e0" z3="3.513399524823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.746737752089e-2" y3="8.492474453970e0" z3="3.991482963289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227700964003e0" y3="9.221615700858e0" z3="3.745571859634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228542201154e0" y3="1.065502596439e1" z3="2.529301994210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.114738141389e-2" y3="1.137636581736e1" z3="5.887685641122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454682938518e0" y3="8.474852140420e0" z3="2.038781969518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200845926916e0" y3="9.166548803313e0" z3="1.092352431443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219762975837e0" y3="1.064012929623e1" z3="-1.997316575063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489755110936e0" y3="1.135720642172e1" z3="4.458186665274e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899318996620e0" y3="8.461192734680e0" z3="-3.613848072241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633494478694e0" y3="9.207330380865e0" z3="-2.419830169514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686917313354e0" y3="1.065483110646e1" z3="-7.742382526578e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913939451393e0" y3="1.133768750025e1" z3="1.469318597124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416630843901e0" y3="8.474577975828e0" z3="-2.428728457595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157852785594e0" y3="9.239079417114e0" z3="-3.913802227146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152226034070e0" y3="1.064782518939e1" z3="2.627082419833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361756129733e0" y3="1.131585201660e1" z3="2.007860638353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838510250151e0" y3="8.451044002366e0" z3="-1.545092158273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623236001784e0" y3="9.220692233583e0" z3="4.369736806159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611960339756e0" y3="1.059272895751e1" z3="1.384700044419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856855140280e0" y3="1.131142739920e1" z3="1.671463713705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232147950044e1" y3="8.450807946485e0" z3="4.868631488126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111040146096e1" y3="9.193723738451e0" z3="-2.852029356352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108094266420e1" y3="1.064134356116e1" z3="-1.839144661177e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228339933542e1" y3="1.134480438783e1" z3="6.063507170478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479352175970e1" y3="8.494540868428e0" z3="8.697797167898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355392445939e1" y3="9.124797087581e0" z3="-2.562178297258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353364108816e1" y3="1.069102219069e1" z3="-2.844733634330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477172726106e1" y3="1.137889681542e1" z3="-7.902454279482e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721260149856e1" y3="8.557296297985e0" z3="1.761033419396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598463006259e1" y3="9.236602884331e0" z3="7.205891219312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598655009900e1" y3="1.066526150761e1" z3="1.033105689817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722271270939e1" y3="1.133972819806e1" z3="1.082416546258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966110672738e1" y3="8.512245906189e0" z3="3.754396028770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842370822736e1" y3="9.230041801060e0" z3="2.943773776101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604505460e1" y3="1.065551869925e1" z3="2.801115999847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967024798020e1" y3="1.136328233284e1" z3="2.744922967602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.246559774616e-3" y3="1.275560473777e1" z3="-3.129067833480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207796924854e0" y3="1.349757908133e1" z3="1.072503573336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227486320762e0" y3="1.490440176959e1" z3="3.029816719856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.862813226918e-2" y3="1.563637967808e1" z3="-3.434577621167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492630706641e0" y3="1.275302126435e1" z3="7.088465419283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259002012024e0" y3="1.344473523464e1" z3="-2.893612612840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279465113705e0" y3="1.492130346305e1" z3="-3.651691132659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488772304659e0" y3="1.562602838487e1" z3="7.193964381734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911201158870e0" y3="1.275050283705e1" z3="3.178101376231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689125645569e0" y3="1.346542406900e1" z3="2.274621583713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681402669098e0" y3="1.490277984813e1" z3="2.425730740197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912492616404e0" y3="1.560186677379e1" z3="3.478122823726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373717768414e0" y3="1.273854083386e1" z3="3.609882021776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148139477486e0" y3="1.345428336013e1" z3="3.995497883111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152098247683e0" y3="1.487458471960e1" z3="3.780132448110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379795913374e0" y3="1.555058089328e1" z3="2.564101609428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847596654147e0" y3="1.272311855472e1" z3="2.504585797491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601134104531e0" y3="1.344301691716e1" z3="3.092606943529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583758971451e0" y3="1.484642012825e1" z3="2.174278407910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804115624107e0" y3="1.557127249843e1" z3="-1.666841821536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229304980253e1" y3="1.273805311180e1" z3="2.732837247563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579171794e1" y3="1.341496735670e1" z3="2.405744186169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109172867732e1" y3="1.482873050976e1" z3="-1.021410271891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233322789815e1" y3="1.556564463711e1" z3="3.933246969668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472753011910e1" y3="1.277560245967e1" z3="1.808208716423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352616803625e1" y3="1.346708737434e1" z3="2.803066234709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352065496769e1" y3="1.490406139947e1" z3="2.357645086727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476962664264e1" y3="1.563428991432e1" z3="3.096069263583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724896097990e1" y3="1.278182639663e1" z3="-8.860475297651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596004597430e1" y3="1.352965138365e1" z3="-2.120506413773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599466532384e1" y3="1.494502839656e1" z3="3.235870078059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721833241381e1" y3="1.562598015175e1" z3="3.793641898619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968074029175e1" y3="1.278733526390e1" z3="2.327758313787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847565801479e1" y3="1.350845968992e1" z3="2.087709974120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846121044352e1" y3="1.490477563025e1" z3="2.977465652735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969054587379e1" y3="1.561364953465e1" z3="2.431963808475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.067321599023e-3" y3="1.710111058681e1" z3="-1.213377020683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231418940820e0" y3="1.776852822187e1" z3="2.857099792347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215399402210e0" y3="1.918095895614e1" z3="3.138983260693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.202373676907e-2" y3="1.987390465079e1" z3="2.222971489975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472852024357e0" y3="1.702691491109e1" z3="2.283522678524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266809062974e0" y3="1.776978531816e1" z3="1.546184993235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264181270145e0" y3="1.915315769829e1" z3="2.492595761562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503736747224e0" y3="1.986654950134e1" z3="2.627730233878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901932783823e0" y3="1.700516148789e1" z3="3.179290400647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703277633329e0" y3="1.773030045195e1" z3="3.590710994341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718074209359e0" y3="1.915863192987e1" z3="3.127563107238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945505962778e0" y3="1.987788434407e1" z3="2.049231621051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398055012956e0" y3="1.697832830236e1" z3="-8.305675179865e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121478072110e0" y3="1.773078275347e1" z3="-9.733150319172e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162458512842e0" y3="1.917633506821e1" z3="1.648509833341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382976684172e0" y3="1.985264476517e1" z3="9.486438647273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848569972588e0" y3="1.703069444037e1" z3="6.495573636538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642185749486e0" y3="1.773321681552e1" z3="7.685528836282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630420885612e0" y3="1.913119047606e1" z3="9.591837634113e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861375975707e0" y3="1.983374895850e1" z3="1.195442827180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230435361039e1" y3="1.698525934140e1" z3="-2.877557413049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105985479269e1" y3="1.771913810995e1" z3="-5.367399780644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108309461206e1" y3="1.912176076184e1" z3="7.032299664799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231471256119e1" y3="1.984847925105e1" z3="1.047122421080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479136953411e1" y3="1.703139193506e1" z3="2.314349897825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358926301548e1" y3="1.774129709209e1" z3="-1.837678573570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354619901083e1" y3="1.917983994790e1" z3="3.800589936466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475760108551e1" y3="1.987753600216e1" z3="3.380337506988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722559333765e1" y3="1.704453535025e1" z3="4.380817986621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599903848049e1" y3="1.774813601000e1" z3="3.286405837075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600527225026e1" y3="1.916304773124e1" z3="1.287181087642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721748613340e1" y3="1.984120406526e1" z3="8.176736276074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968631931936e1" y3="1.705068763368e1" z3="3.453961771712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845409692551e1" y3="1.775914452986e1" z3="4.301918342435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844730056651e1" y3="1.917004029993e1" z3="3.001994892105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967455108159e1" y3="1.989000200405e1" z3="2.380896725134e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.294687723805e-1" y3="1.652854972271e1" z3="-1.476537214894e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680088844345e0" y3="1.730304078979e1" z3="-1.306431648872e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305030396826e1" y3="1.734446653906e1" z3="-1.484992359690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392234502187e0" y3="1.413102723976e1" z3="-1.579182803734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041966604307e1" y3="1.509831114997e1" z3="-1.393370903982e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659183748576e1" y3="1.323575166729e1" z3="-1.306358992949e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.153830367932e0" y3="9.768351212257e0" z3="-1.356310474817e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903842130461e0" y3="8.880484918136e0" z3="-1.576266838437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351509087928e1" y3="9.891208973716e0" z3="-1.477652118602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110525156480e0" y3="8.740251489751e0" z3="-1.548373945084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043452556105e1" y3="8.714309965710e0" z3="-1.479455380687e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788427741253e1" y3="6.766132025503e0" z3="-1.295714713316e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765568139882e0" y3="2.620862069959e0" z3="-1.565585519881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506790274255e0" y3="2.635944330568e0" z3="-1.519410397869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394463612571e1" y3="2.633804578259e0" z3="-1.346336609041e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288640932826e0" y3="1.484322628597e0" z3="-1.430026458793e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.770862073174e0" y3="1.523719746396e0" z3="-1.401834345533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658657412216e1" y3="2.494841281846e-1" z3="-1.602272176295e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0128,-.0148,.0274;-1.1883,.6954,-.0899;-1.1525,2.1416,-.3445;.0331,2.8918,.0591;2.5155,-.0054,.0703;1.2711,.6822,-.2258;1.2777,2.1937,-.145;2.5156,2.8709,.1693;4.9513,.0176,.033;3.7091,.721,-.0071;3.6862,2.144,.0022;4.9058,2.8915,-.2097;7.3774,-.0143,-.053;6.1809,.6888,-.1321;6.2095,2.1412,-.3629;7.4016,2.8735,.029;9.882,-.0167,.1035;8.65,.6855,-.229;8.6609,2.1878,-.0874;9.8646,2.8529,.3759;12.3043,-.0108,.2131;11.0673,.7004,.2212;11.0659,2.1388,.3648;12.2769,2.861,.4078;14.7217,.0162,-.0448;13.5192,.6933,.1056;13.4725,2.1508,-.0477;14.744,2.9033,-.1277;17.2471,-.0292,-.3388;15.9401,.7392,-.4036;15.9943,2.1687,-.1451;17.1945,2.8366,-.0759;19.6968,.0247,.0147;18.4703,.7403,-.1393;18.4275,2.1169,-.1592;19.6612,2.8795,-.2965;.015,4.2451,.3274;-1.2348,4.9573,.3431;-1.2307,6.3828,.5061;-.0013,7.0938,.5547;2.496,4.2748,.379;1.2553,4.9784,.468;1.244,6.3772,.5368;2.4777,7.1104,.4042;4.9359,4.2848,.2035;3.721,4.9789,.3874;3.7314,6.4017,.336;4.9275,7.0693,.0787;7.3884,4.2374,.2521;6.1518,4.9607,.2441;6.1654,6.382,.1697;7.3916,7.049,.0751;9.8444,4.2547,.5463;8.6137,4.9549,.4326;8.6109,6.3603,.3054;9.8514,7.0504,.2717;12.297,4.2558,.5534;11.0727,4.9704,.6352;11.0573,6.3913,.5043;12.3043,7.1185,.4161;14.7554,4.3047,.2667;13.546,4.9843,.4802;13.5421,6.3985,.4952;14.7699,7.0986,.355;17.2206,4.2685,.0652;15.9859,4.988,.2017;15.9754,6.3882,.24;17.1865,7.1259,-.0706;19.6786,4.2728,.1281;18.4371,4.9378,.1443;18.4834,6.3826,-.0207;19.6874,7.1059,.3513;-.0275,8.4925,.3991;-1.2277,9.2216,.3746;-1.2285,10.655,.2529;-.0211,11.3764,.0589;2.4547,8.4749,.2039;1.2008,9.1665,.0109;1.2198,10.6401,-.1997;2.4898,11.3572,.0045;4.8993,8.4612,-.3614;3.6335,9.2073,-.242;3.6869,10.6548,-.0077;4.9139,11.3377,.1469;7.4166,8.4746,-.2429;6.1579,9.2391,-.3914;6.1522,10.6478,.0263;7.3618,11.3159,.2008;9.8385,8.451,-.1545;8.6232,9.2207,.0437;8.612,10.5927,.1385;9.8569,11.3114,.1671;12.3215,8.4508,.0487;11.1104,9.1937,-.2852;11.0809,10.6413,-.0184;12.2834,11.3448,.0606;14.7935,8.4945,.087;13.5539,9.1248,-.2562;13.5336,10.691,-.2845;14.7717,11.3789,-.0079;17.2126,8.5573,.1761;15.9846,9.2366,.0721;15.9866,10.6653,.0103;17.2227,11.3397,.1082;19.6611,8.5122,.3754;18.4237,9.23,.2944;18.426,10.6555,.2801;19.6702,11.3633,.2745;-.0082,12.7556,-.0313;-1.2078,13.4976,.1073;-1.2275,14.9044,.0303;-.0186,15.6364,-.3435;2.4926,12.753,.0709;1.259,13.4447,-.2894;1.2795,14.9213,-.3652;2.4888,15.626,.0719;4.9112,12.7505,.3178;3.6891,13.4654,.2275;3.6814,14.9028,.2426;4.9125,15.6019,.3478;7.3737,12.7385,.361;6.1481,13.4543,.3995;6.1521,14.8746,.378;7.3798,15.5506,.2564;9.8476,12.7231,.2505;8.6011,13.443,.3093;8.5838,14.8464,.2174;9.8041,15.5713,-.1667;12.293,12.7381,.2733;11.0658,13.415,.2406;11.0917,14.8287,-.1021;12.3332,15.5656,.0393;14.7275,12.7756,.1808;13.5262,13.4671,.2803;13.5207,14.9041,.2358;14.7696,15.6343,.3096;17.249,12.7818,-.0886;15.96,13.5297,-.0212;15.9947,14.945,.3236;17.2183,15.626,.3794;19.6807,12.7873,.2328;18.4757,13.5085,.2088;18.4612,14.9048,.2977;19.6905,15.6136,.2432;-.0011,17.1011,-.1213;-1.2314,17.7685,.2857;-1.2154,19.181,.3139;.022,19.8739,.2223;2.4729,17.0269,.2284;1.2668,17.7698,.1546;1.2642,19.1532,.2493;2.5037,19.8665,.2628;4.9019,17.0052,.3179;3.7033,17.7303,.3591;3.7181,19.1586,.3128;4.9455,19.8779,.2049;7.3981,16.9783,-.0831;6.1215,17.7308,-.0097;6.1625,19.1763,.1649;7.383,19.8526,.0949;9.8486,17.0307,.0065;8.6422,17.7332,.0769;8.6304,19.1312,.0959;9.8614,19.8337,.1195;12.3044,16.9853,-.2878;11.0599,17.7191,-.0537;11.0831,19.1218,.0703;12.3147,19.8485,.1047;14.7914,17.0314,.2314;13.5893,17.7413,-.1838;13.5462,19.1798,.038;14.7576,19.8775,.0338;17.2256,17.0445,.4381;15.999,17.7481,.3286;16.0053,19.163,.1287;17.2175,19.8412,.0818;19.6863,17.0507,.3454;18.4541,17.7591,.4302;18.4473,19.17,.3002;19.6746,19.89,.2381;-.1295,16.5285,-1.4765;6.6801,17.303,-1.3064;13.0503,17.3445,-1.485;1.3922,14.131,-1.5792;10.4197,15.0983,-1.3934;16.5918,13.2358,-1.3064;1.1538,9.7684,-1.3563;6.9038,8.8805,-1.5763;13.5151,9.8912,-1.4777;4.1105,8.7403,-1.5484;10.4345,8.7143,-1.4795;17.8843,6.7661,-1.2957;-1.7656,2.6209,-1.5656;5.5068,2.6359,-1.5194;13.9446,2.6338,-1.3463;1.2886,1.4843,-1.43;8.7709,1.5237,-1.4018;16.5866,.2495,-1.6023;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6019944</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5131835</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0338126</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6486960</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5932923</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268021</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6004928</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5313987</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316455</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6005652</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5686137</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291014</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6005096</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5921053</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301916</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6004771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5986328</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310191</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6004675</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5996346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0309087</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6003775</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5999118</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0308847</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.599970</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.073577542024e-4 -2.205812067615e-2 1.014946282478e-2 2.526528999277e-2 -3.292042608717e-2 4.542332653957e-3 2.836893230038e-2 -5.285265619199e-3 8.361046513156e-3 -2.461837610218e-3 -3.770986081634e-2 -2.511561855885e-2 1.397007650974e-2 1.016304521483e-2 -1.076474212227e-2 -1.018399331215e-2 6.013763776238e-3 -1.298587695353e-2 -1.203344835545e-2 2.610381596404e-2 -8.853574961206e-3 3.613217318609e-2 -4.304713499241e-2 -1.804680119292e-2 -5.044121053246e-3 -1.261699054300e-2 7.184925017432e-3 1.649069468052e-2 -7.668326130483e-3 3.485458292143e-3 9.063089481823e-3 3.125769967737e-2 -2.326846621443e-2 -9.975306564535e-3 3.517768189704e-3 -6.007935344197e-4 5.046291463630e-2 -2.159118768209e-2 1.174452737604e-2 -2.883700655835e-2 4.394242477154e-3 9.328975714649e-3 2.393350061344e-2 4.250410295514e-2 1.739683973387e-2 -6.351421100127e-3 2.198935267441e-2 3.030437750630e-2 3.030697099881e-2 -8.380730786988e-3 
2.217343953501e-2 -3.570535929080e-2 -1.335011064970e-3 -6.454771884518e-3 2.493213670361e-2 1.507983475600e-2 -1.088922144670e-2 8.356321965290e-3 -2.950212053954e-3 -6.518027673670e-3 -1.016675497824e-4 6.495721967860e-3 1.168109128204e-2 1.038133715873e-2 4.915906267317e-2 1.416322861406e-2 -4.375599654095e-3 -2.285429856811e-2 -1.085045615158e-2 -8.763755929144e-3 1.369926413796e-2 -1.090102741473e-2 -1.586602343635e-2 1.540467996908e-3 -3.841339201330e-3 -4.709440169072e-2 1.258061354805e-2 -4.530312474505e-3 -5.856975235488e-3 1.214207165441e-2 -1.729353596554e-2 -3.611141559588e-2 7.851984016398e-3 7.272631763358e-3 -1.988744609270e-2 3.672534404573e-2 5.031415034117e-3 2.725230799813e-2 -4.435515069897e-3 4.425580343764e-3 5.195555569848e-2 -1.179335719811e-2 -1.972539779567e-2 -1.444942767080e-2 4.913554897057e-3 1.327172879664e-2 -2.225213610962e-2 1.702892659089e-2 -2.142095432065e-2 -2.028511137030e-2 -5.563277834306e-2 -1.082338124212e-2 -3.786047371249e-3 1.478082055379e-2 9.466366379168e-3 
-1.406413869625e-2 -5.814567972004e-3 1.228796468590e-3 1.059374090363e-3 3.443380620271e-2 3.139513245752e-3 1.013747620864e-2 -3.449296042680e-2 1.040544606384e-2 -3.189829940051e-3 2.843759782225e-2 1.001536658810e-2 -1.093143181483e-4 4.019366954415e-3 -1.559860757658e-2 3.704051052248e-3 -8.444689612679e-3 1.490688381212e-2 -9.186808364345e-3 -1.173062155282e-2 -2.216288867807e-2 -1.373938307868e-2 -2.993345200558e-2 -2.899843232428e-2 -2.063329506111e-2 4.556686422692e-2 6.133878612820e-3 -2.982034509593e-3 1.413399128946e-2 -2.271904068922e-2 3.146600681034e-2 -7.976770222201e-3 -1.122497421606e-2 2.121949216232e-2 -2.425960040878e-2 1.598347048728e-2 -6.330595257047e-3 3.798467700558e-4 2.524855107635e-2 -1.762133685160e-2 9.436778491026e-3 8.378088262095e-3 -7.168650212223e-3 2.178855557954e-3 -1.707350801360e-2 1.631648679500e-2 -1.229615590963e-2 -4.877317726833e-3 -3.174959340286e-2 2.781179033221e-2 -1.923738857836e-3 2.960566406314e-2 1.886625046373e-2 1.352599236071e-2 1.209528381674e-2 
-3.746091991075e-2 5.314450707345e-3 -1.550543606403e-2 -1.198606580199e-4 4.579897892251e-3 2.102428186513e-3 -1.657663704680e-2 1.182181125325e-2 2.814522632886e-2 -2.856191052021e-3 -3.427735189520e-2 -1.807677521969e-2 -1.830021227580e-2 -7.163432317498e-3 -4.844016163305e-2 1.948269177028e-2 -3.518203478870e-2 8.914955452444e-3 -2.319796611062e-2 -1.306069232461e-2 3.711979543426e-2 2.590994705957e-2 -1.109487149184e-2 -4.343873939103e-2 -4.807631873957e-3 -1.382018216332e-2 7.523587397413e-3 -8.004283416371e-3 -2.155492881339e-3 1.400853736616e-3 4.097462876584e-3 1.899834346236e-2 -9.564437634908e-3 -5.008699948402e-3 -1.159382883964e-2 -6.980218509765e-3 -6.051984565105e-3 -1.220252879382e-2 2.517358885425e-2 -1.916076222119e-2 6.027832659003e-3 -2.577414357306e-2 -2.788181051038e-3 2.151921724556e-2 1.607262321404e-2 2.564757317553e-2 5.945783301962e-3 -3.108771383443e-2 -7.372056663701e-3 -1.275617160933e-2 2.442987547900e-2 -1.514132867566e-2 7.616402772864e-3 4.144622540703e-3 3.143110226497e-2 
2.156318220114e-2 4.745271426036e-3 -3.849996622456e-2 -3.028842750331e-3 3.709598146495e-2 1.712747598521e-2 -1.518193717007e-2 -5.829752713782e-2 -2.431998875996e-3 -4.242699541792e-3 -9.812420984727e-3 -9.121877936618e-3 -1.122830767425e-2 -1.604826401622e-2 -1.709234894518e-2 4.588457956580e-3 -9.457119564258e-3 2.100662233168e-2 2.039064182435e-3 4.584042856098e-3 -1.549357796749e-2 -9.495247744737e-3 8.888036530612e-4 1.190665800376e-2 -1.091133385167e-2 2.783616958967e-2 7.665267243977e-3 -1.379956479513e-2 -1.450043633663e-2 7.568625269620e-4 -2.321625077835e-2 3.416383426347e-2 1.818362951510e-3 4.005842553654e-4 -1.865210770274e-2 -2.639607460010e-3 -1.527987523675e-2 1.793334320807e-2 1.337289910660e-2 -2.678769275648e-3 -4.030800281627e-3 -3.750736525859e-3 9.726321948720e-3 -2.360332226011e-2 -2.158537852220e-2 -4.013499448737e-2 1.780260965285e-2 2.587712547097e-2 -2.444907577571e-2 6.373556132690e-3 1.716554301048e-2 2.037477898924e-2 -5.070865876833e-2 1.846418888812e-2 -1.792605984330e-3 
3.235741614723e-2 -4.299074961623e-2 -3.699938873871e-3 -1.230239220446e-2 5.684486257159e-3 -1.115379173466e-2 1.215490374612e-2 1.439730979172e-2 2.302806878007e-2 -1.901473114358e-3 -1.298876741302e-2 -6.231352820603e-3 9.459985395061e-3 3.549966726624e-2 -3.998829163587e-3 -3.185884549670e-2 9.983945969074e-3 -1.563930153649e-2 -1.860420094641e-2 -1.243513553293e-3 2.679717404859e-2 3.320323590477e-2 -1.702669487828e-2 1.888494752726e-2 2.630707727059e-2 -2.089381095330e-2 -1.740196191662e-2 1.450055716758e-2 8.161547906992e-3 -3.702352877330e-3 1.026133676051e-3 1.700517002827e-2 -3.643446974722e-3 1.013551047208e-2 6.373472762550e-3 2.723983259568e-2 -1.070209565129e-2 -1.355175144939e-2 8.626982833556e-4 2.532547425592e-2 -7.243906514396e-3 2.388563308753e-2 -4.344130391702e-2 5.270110338373e-3 -9.557612816489e-3 5.315611609398e-2 1.020266717396e-2 -6.137361703916e-3 -1.108071382279e-2 -7.731971039007e-3 5.651502027901e-3 3.139239808607e-2 9.374868501934e-3 3.228798577058e-3 6.198600955716e-3 
-1.028778105557e-2 1.554462041402e-2 7.844714725261e-3 -1.428470344844e-2 3.865989372060e-2 -5.508969246664e-2 1.849193964661e-2 1.532713415761e-2 3.258139196262e-2 2.795781027369e-2 2.432133465167e-2 2.196975291156e-2 -2.113852783678e-2 4.473258451287e-3 -6.514580458815e-3 2.621480756138e-2 -2.597768209121e-2 -7.462267418596e-3 2.047909591123e-2 -3.519009707667e-2 1.296753172269e-2 -1.605648973735e-2 2.592413583566e-2 9.606199289473e-3 -1.248622216496e-2 -2.023421853966e-2 9.203142915214e-3 -3.220413083562e-2 3.639360708906e-4 2.243223951039e-2 1.303869013539e-2 1.716830318887e-2 1.320839225548e-2 2.044603809728e-4 -4.402354611609e-3 -2.028296812595e-2 -1.990208545067e-2 -1.243305170184e-2 -9.155679680164e-3 4.012220425425e-2 -2.480432172644e-2 1.479224716020e-3 -5.333707448212e-3 -1.678151993200e-2 -3.324002981048e-2 -7.940171283739e-3 -1.856544020232e-2 7.576613637144e-3 -7.204897284077e-3 3.279550266451e-3 -2.144782450969e-2 -1.577470515950e-2 -9.206744396035e-4 -3.519580105899e-3 1.474566155376e-2 
-1.577940303905e-2 2.994237773809e-2 -1.577307350397e-3 1.837060941919e-2 3.383059681527e-2 1.268314995724e-2 -2.748566199306e-3 -4.267866451907e-2 3.942467201210e-3 3.678163349613e-3 1.037439804375e-2 6.536762097399e-3 6.568201697018e-3 -2.242548761157e-3 3.197487637564e-3 1.076377289440e-2 -1.229663265948e-2 3.346778570393e-2 -1.781895930594e-2 -7.103382450191e-3 -4.230379547950e-3 -5.451889044510e-3 1.849871494593e-2 -4.027381743124e-2 9.767804001596e-3 -5.313282158304e-3 2.713830622392e-2 -1.426067213168e-3 4.158473179418e-2 -9.767275330575e-3 4.378327121325e-3 2.224888223429e-2 -1.060366703401e-2 4.017642621593e-3 4.160460816148e-3 1.680149056213e-2 -1.232356154070e-2 6.530490988026e-3 -5.164399851434e-3 1.675927351711e-2 -2.729546302447e-2 -5.312873893382e-3 2.004061222946e-2 1.152992137441e-2 -1.384303961616e-2 1.502963831245e-2 -1.224090559751e-2 9.908916868839e-3 1.500519021551e-2 4.944385453399e-3 1.492820987845e-2 1.659339169746e-2 2.327587901047e-2 -1.514699298608e-2 1.368686379061e-2 
3.796927832498e-2 4.528729554333e-2 -1.617614683345e-3 -1.264729727714e-2 -2.806811342162e-2 2.277660567046e-2 -2.123282415727e-2 5.370637680063e-2 3.249638353678e-3 1.229203596780e-2 1.035120959797e-2 -1.075733892379e-3 -2.547065766275e-2 2.884208459649e-2 -4.212945484137e-3 -1.341731945695e-2 -2.154781206704e-2 4.109329525745e-3 2.652262193051e-2 1.510717831488e-2 -6.026969950690e-3 2.975855233301e-2 -1.897187485495e-2 3.820781295790e-3 -1.958446790402e-2 1.411481221449e-2 -5.385614748201e-3 -1.395914267025e-2 1.650832981201e-2 -1.954738009530e-2 -1.037250361683e-2 1.544330288503e-2 -1.250364576838e-3 1.579563928992e-2 -1.618857611046e-2 -6.996785662413e-3 -1.576545462083e-2 -4.669368976543e-2 -1.294269203927e-2 1.881811562506e-2 1.722160202765e-2 -7.855752585394e-3 1.295349681930e-2 1.395849584501e-2 7.002019798256e-3 1.151105617935e-2 2.265918172605e-2 1.966346678814e-2 1.711710321544e-2 -2.406109329130e-2 -1.576125679150e-2 -9.250420073820e-3 2.466967549164e-2 -6.158078533869e-3 -9.594175154623e-3 
-1.843483778597e-2 1.170759687992e-2 1.321358842840e-2 3.894280705342e-3 4.646087309310e-3 3.108826554262e-3 -1.677256902019e-2 3.494090243734e-2 -2.111404807290e-2 -1.161217487410e-2 2.837992046546e-2 -3.091959038075e-2 -1.718271201310e-2 7.606227026802e-3 3.427652488407e-2 -2.763684218002e-3 -6.435620047699e-3 -2.748474076859e-2 8.590244106253e-3 7.433988269421e-3 6.592194228524e-3 4.459673068865e-3 -6.937580156545e-3 -1.785508604191e-2 -3.472160611575e-2 2.058730554566e-2 -1.686431575449e-2 -2.684356147375e-2 -3.281274009795e-3 -2.878861894298e-2 -5.663985821808e-3 -2.433904621591e-2 2.968532082454e-2 -1.831229740115e-2 6.942599686635e-3 -3.937944109396e-4 2.329447894418e-2 -2.837553846408e-2 -1.986572196718e-2 -1.945944579035e-2 -2.633751292198e-3 4.844568869447e-3 -4.751922700967e-3 -1.054927026388e-2 -2.578541343514e-2 -2.971604187544e-2 -2.425759380590e-2 1.549091716332e-2 2.675274153123e-2 -1.737298902398e-2 2.308785016112e-2 7.957632413745e-3 9.928532234478e-5 -2.053624098760e-2 -1.140492853324e-2 
3.960060153605e-2 -1.882053029000e-2 -9.255775904983e-3 -1.526925291608e-2 -1.645182151207e-2 2.419790787919e-2 1.888594385437e-2 -1.627109744825e-3 1.514864610324e-2 -9.309593041819e-3 8.331242524492e-3 8.456474610686e-3 -1.216284467857e-2 -4.683856440119e-3 5.427402738636e-3 3.001453330033e-2 -8.329873184014e-3 -3.636472108009e-2 9.515583198044e-3 2.852879686530e-2 -5.169611249967e-3 6.459205696966e-3 -2.095683218159e-2 6.074985459700e-3 4.588358807364e-2 -1.522086484579e-3 7.595963589262e-3 -1.080387371153e-3 -3.197490147006e-3 1.983174175014e-2 -8.395220167998e-3 -1.489492554360e-2 7.010281814062e-3 -6.778470053433e-3 1.382575922240e-2 -1.002885271776e-2 2.938966443974e-5 7.065358263128e-3 -1.581182563767e-2 1.955616085474e-3 8.876219368220e-3 -2.901904275816e-2 -3.064953715506e-3 -1.014458879741e-2 -3.814496350326e-3 1.989402964270e-2 -8.278387317101e-3 9.968332161548e-3 1.166625826647e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">6.343184105915e-2 5.574937745317e-2 -5.670871281200e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.829752713782e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.921623757027e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.829752713782e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016541039042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954631170495e-1 5.087209971095e-1 4.632494987140e-1 7.538144616299e-1 4.554193516571e-1 5.022125723606e-1 1.856291129547e-1 4.882156066072e-1 4.903403848693e-2 3.218141140096e-2 5.895445588462e-3 3.100606355768e-2 4.569936192550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022016961147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019338045830e-1 5.041943921165e-1 4.681271172017e-1 7.625702068192e-1 4.576867903116e-1 4.737029058935e-1 1.831286697311e-1 5.082686672967e-1 4.630144476010e-2 2.656910358763e-2 5.605676576671e-3 3.511604450434e-2 4.881213776541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988566147555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891562670104e-1 5.862917233996e-1 3.923838162301e-1 5.771511617436e-1 4.016438538950e-1 5.366269605311e-1 3.062291817742e-1 5.100962762460e-1 4.931875346881e-2 6.446401229156e-2 6.288880946289e-2 5.647246630027e-2 5.584286520101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034245431239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152040311792e-1 4.991100069034e-1 4.691908745883e-1 7.547551665347e-1 4.935955763093e-1 4.949146740403e-1 1.935291565583e-1 4.547140465336e-1 4.809756320068e-2 2.873216974052e-2 1.219195438466e-2 2.551075311167e-2 4.469945815402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013530129560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946846053229e-1 5.092492339700e-1 4.525051004206e-1 7.588457312587e-1 4.593507141306e-1 5.045889550892e-1 1.866522878304e-1 4.869030518848e-1 4.774325205694e-2 3.112000773040e-2 6.063039110131e-3 2.926000025623e-2 4.656415049868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995561476889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986379241301e-1 5.820159594588e-1 3.982585001359e-1 5.944489928179e-1 3.969851771188e-1 4.915933907282e-1 2.926098681892e-1 5.559672432996e-1 5.688499429845e-2 5.718253968547e-2 5.914923872756e-2 6.202944388498e-2 4.979820441378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982902763975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970951072934e-1 5.845990240676e-1 3.984630469426e-1 5.808143411822e-1 3.874777645902e-1 5.014439193789e-1 2.869460398672e-1 5.640382590690e-1 5.293017898150e-2 4.917917803253e-2 6.560132009068e-2 6.443000926784e-2 4.988457521151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017893635216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904536715883e-1 5.105939762211e-1 4.580838953552e-1 7.609798175283e-1 4.617734797757e-1 4.965578982918e-1 1.904776352097e-1 4.851006300314e-1 4.770616290694e-2 3.176484731050e-2 6.974489747909e-3 3.049757372936e-2 4.692955751982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989025212495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796417577447e-1 5.179673185706e-1 4.556386920046e-1 7.508973638677e-1 4.337186298773e-1 4.971889745599e-1 1.810458263954e-1 5.104366284124e-1 4.714404043755e-2 3.082886718180e-2 3.785213891914e-3 3.407847693693e-2 4.665342261488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998292423515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756303398109e-1 5.206252328856e-1 4.430987617228e-1 7.521268888469e-1 4.522527176508e-1 5.042158676470e-1 1.800103877558e-1 5.024419004025e-1 4.667618937636e-2 3.508791110129e-2 3.345478473245e-3 3.423892737054e-2 4.854182047131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008337221655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950007622660e-1 5.100550382970e-1 4.291606975735e-1 7.453985802581e-1 4.736674370171e-1 5.157667606618e-1 1.900907926493e-1 4.833604433512e-1 4.641251742474e-2 3.487132384285e-2 6.971740569067e-3 2.848599260521e-2 4.909513513891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974005270324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931546735450e-1 5.840164416391e-1 4.056924836744e-1 5.670220388560e-1 3.866842296844e-1 5.405002585009e-1 2.984358090683e-1 5.209509316819e-1 4.908624699572e-2 5.731867074516e-2 6.917578396365e-2 5.155486853422e-2 5.041283343507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019551657022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982343774069e-1 5.062340073616e-1 4.620104058573e-1 7.690305889178e-1 4.524576722708e-1 4.990453427395e-1 1.793554459634e-1 4.914675965083e-1 4.834065214752e-2 3.190109561630e-2 4.189707599413e-3 3.046377025713e-2 4.682099437639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019477510353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994619796493e-1 5.057645547703e-1 4.664313423039e-1 7.579826447037e-1 4.608260650115e-1 4.745650130877e-1 1.845902100997e-1 5.078738026472e-1 4.526325203310e-2 2.714283356583e-2 5.228340787065e-3 3.562174572815e-2 4.872572596559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996625657938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920325334341e-1 5.828186339226e-1 3.946673730554e-1 5.970425088952e-1 4.068165593727e-1 5.332011647043e-1 3.027676722383e-1 4.982700578144e-1 5.100432022445e-2 6.296139640073e-2 5.815907742059e-2 5.932179162273e-2 5.756256883270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033642963971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152693299604e-1 4.986727168260e-1 4.666302434357e-1 7.577936651016e-1 4.777828020773e-1 4.965942184293e-1 1.949700549873e-1 4.655801090536e-1 4.790761830512e-2 2.983580635295e-2 1.069308509862e-2 2.572240729646e-2 4.619090704637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012550651109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948292618893e-1 5.100574561025e-1 4.533322489362e-1 7.544182944521e-1 4.663255336581e-1 5.062779166310e-1 1.849271064542e-1 4.811407283091e-1 4.737155496595e-2 3.303312022929e-2 5.773800063674e-3 2.845390209745e-2 4.660972731975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992444183591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958160026244e-1 5.835925596036e-1 3.881523595637e-1 6.016894813273e-1 3.963192818132e-1 4.977223017493e-1 2.912791343097e-1 5.531060331569e-1 5.848295041162e-2 5.917502367955e-2 5.620106155135e-2 6.055847644907e-2 5.034951735138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978156415141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956031507731e-1 5.846941905688e-1 4.095364564496e-1 5.628469369703e-1 3.932975160385e-1 4.983530768524e-1 2.967890864276e-1 5.574774274460e-1 5.097739381033e-2 4.638385091783e-2 6.933769330840e-2 6.445346459118e-2 4.840617098704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013222436785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914435452459e-1 5.105150189193e-1 4.628969174027e-1 7.478919522722e-1 4.676137893988e-1 4.960622169653e-1 1.978835851828e-1 4.774271689803e-1 4.759650244002e-2 3.060700694349e-2 8.493177264607e-3 2.910913223230e-2 4.568242353671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998120588036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792038202509e-1 5.182673117971e-1 4.484222478942e-1 7.607944902105e-1 4.440856583451e-1 5.057619130603e-1 1.742139803511e-1 5.033037537887e-1 4.799359561843e-2 3.233768734325e-2 2.021606069480e-3 3.480515839891e-2 4.690936490835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000094628159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834606207110e-1 5.158927163647e-1 4.463164796723e-1 7.550233031068e-1 4.517339675491e-1 4.977066127029e-1 1.797547425388e-1 5.047524537671e-1 4.549036110851e-2 3.315915260974e-2 3.366626779094e-3 3.476393104831e-2 4.867366020056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994180110280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794471866964e-1 5.189910517062e-1 4.400570720147e-1 7.480851105624e-1 4.484734435233e-1 5.033511815707e-1 1.809583458407e-1 5.076061076250e-1 4.542000256359e-2 3.291067164261e-2 3.212349689256e-3 3.557103886495e-2 5.009654797996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016868904054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950397712393e-1 5.098228630786e-1 4.547699322162e-1 7.555937069609e-1 4.901175339481e-1 5.002588288855e-1 1.877483880427e-1 4.637535426832e-1 4.662181029108e-2 3.183033845020e-2 8.300388035714e-3 2.679733879759e-2 4.621446142469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010863775753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965336124023e-1 5.087250607143e-1 4.509604273961e-1 7.391151731229e-1 4.706274154728e-1 5.024309708599e-1 1.942233671340e-1 4.854714258047e-1 4.674363644544e-2 3.413414529782e-2 7.142336142428e-3 2.754092229383e-2 4.721528266630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023913089671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983850982468e-1 5.056384959772e-1 4.646889063941e-1 7.748219686883e-1 4.545148448489e-1 4.785578132892e-1 1.775497675718e-1 5.075500074073e-1 4.664482637422e-2 2.660432719055e-2 4.721237265445e-3 3.508391171689e-2 4.915188470050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984501685659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930952728070e-1 5.881148912210e-1 3.841397061973e-1 5.628385132429e-1 4.233375321166e-1 5.443140631817e-1 2.982593242506e-1 5.085229129797e-1 4.708004561778e-2 6.416922673327e-2 6.761804341697e-2 4.996556597276e-2 5.304658792162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973650535571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880061853208e-1 5.899272568078e-1 4.007491938666e-1 5.930793464418e-1 3.649080823043e-1 5.423913808500e-1 2.845133339390e-1 5.303232048004e-1 5.247273370267e-2 5.381806975903e-2 5.473283666923e-2 6.602020347615e-2 5.270870763298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982769323061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000592411483e-1 5.798950431610e-1 4.038849540688e-1 5.823251877178e-1 4.015057181761e-1 5.345117412415e-1 2.964161167189e-1 5.066579624832e-1 4.986368644225e-2 5.725703652076e-2 6.529531574859e-2 5.384332837839e-2 5.125399125603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992293550072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944736897308e-1 5.812017456409e-1 3.983728936610e-1 5.900593646347e-1 4.048995210279e-1 5.321508273945e-1 3.010297022243e-1 5.050000611926e-1 5.057367983994e-2 6.440531279233e-2 5.983391895794e-2 5.515905165386e-2 5.513378132094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033458214969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160893597767e-1 4.968722158262e-1 4.642437611051e-1 7.802652577313e-1 4.629283672982e-1 4.762598504710e-1 1.744400131659e-1 5.022419667176e-1 4.702351701395e-2 2.680970789693e-2 5.978961607399e-3 3.196585960890e-2 4.833937674980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000332687704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768565169436e-1 5.172818352126e-1 4.473961330459e-1 7.542987994187e-1 4.464058969140e-1 4.975453021955e-1 1.825915373380e-1 5.089754985509e-1 4.634649990380e-2 3.396336991910e-2 2.553635923069e-3 3.785599660430e-2 4.826166573396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994435783640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793074577409e-1 5.173399599387e-1 4.561024547464e-1 7.476847393736e-1 4.375301049626e-1 4.951447464488e-1 1.846632085474e-1 5.104371824880e-1 4.701774488184e-2 3.232416392401e-2 4.120610894265e-3 3.585696730829e-2 4.690644238532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012256602008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927807695008e-1 5.101812496727e-1 4.397165036362e-1 7.562337225792e-1 4.711647362536e-1 5.164956889243e-1 1.846201484500e-1 4.775529127690e-1 4.964800388170e-2 3.506908046367e-2 5.379959394547e-3 2.758845049398e-2 4.582537598880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010013586856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968394913491e-1 5.082585505267e-1 4.429329155793e-1 7.590432134352e-1 4.622081551306e-1 5.144470618718e-1 1.805139133530e-1 4.832211687639e-1 4.986616985786e-2 3.363546281002e-2 4.794397086849e-3 2.871740947488e-2 4.553567761672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972999944698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892687900056e-1 5.869219409692e-1 4.011460571082e-1 5.766611101044e-1 3.815343866055e-1 5.391156667280e-1 2.954474758359e-1 5.252650422782e-1 5.079722445556e-2 5.675830918220e-2 6.353076837203e-2 5.537128125264e-2 5.118189180022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995573691218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811361893627e-1 5.159063640687e-1 4.602412110905e-1 7.509063166595e-1 4.468657072936e-1 4.940872278708e-1 1.870718016179e-1 4.942526830105e-1 4.822472864107e-2 3.456721893926e-2 4.632263413625e-3 3.241355500307e-2 4.526842424636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997170813476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831304316274e-1 5.151913661329e-1 4.485101994194e-1 7.587278641111e-1 4.544753905325e-1 4.947838156355e-1 1.805903425445e-1 4.988413593509e-1 4.640632682539e-2 3.189696816041e-2 4.299525995070e-3 3.352477729760e-2 4.679244584337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000480373915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799462490338e-1 5.177754652110e-1 4.486521571010e-1 7.595136442085e-1 4.581391782319e-1 4.987477830222e-1 1.764814947631e-1 4.964246471811e-1 4.637293659741e-2 3.427120332033e-2 2.769633170652e-3 3.359195330846e-2 4.779402876528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996368507014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829448588199e-1 5.166705323491e-1 4.555456144270e-1 7.632450527321e-1 4.437944700118e-1 4.964680437584e-1 1.723586175672e-1 5.014253731452e-1 4.765707375987e-2 3.498229436668e-2 1.984376377917e-3 3.276707008755e-2 4.652512961126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000661598925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829055129943e-1 5.148026795651e-1 4.515481956337e-1 7.660200087836e-1 4.473381502957e-1 4.935278066761e-1 1.753163212799e-1 5.043462727370e-1 4.600948940066e-2 3.457826069003e-2 2.973333024898e-3 3.352649251917e-2 4.776907532450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998102403978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873808964224e-1 5.137589646282e-1 4.513870417207e-1 7.658801288510e-1 4.535395241015e-1 5.039167582848e-1 1.672144373891e-1 4.915662725573e-1 4.847665647814e-2 3.526540177467e-2 2.560760317937e-3 3.215464763177e-2 4.500091382088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001081961569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871879698853e-1 5.134620433912e-1 4.492142198737e-1 7.708844831069e-1 4.552236416316e-1 5.042228147564e-1 1.677852979545e-1 4.901726910727e-1 4.844814400398e-2 3.550785279376e-2 2.024828833154e-3 3.171048165228e-2 4.523749261337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992055783579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798164607429e-1 5.169905848454e-1 4.529033965155e-1 7.468645853443e-1 4.458950299060e-1 5.015114393772e-1 1.884225560817e-1 4.946849855113e-1 4.874451565550e-2 3.534349263049e-2 3.755219039463e-3 3.156670627727e-2 4.555681165200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013544217302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923634801378e-1 5.098928344355e-1 4.810757295573e-1 7.442500763486e-1 4.410894135993e-1 4.636631091113e-1 1.977583593143e-1 5.215217087750e-1 4.551778816118e-2 2.473358332211e-2 7.986385730876e-3 3.558677546736e-2 4.810497334094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999803783983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784673868859e-1 5.179798707667e-1 4.464144623965e-1 7.607111047571e-1 4.470695894403e-1 5.019100089429e-1 1.760376054511e-1 5.049196888645e-1 4.723641436123e-2 3.340930920179e-2 2.348720856766e-3 3.579961930485e-2 4.750000275343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993109085504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805965570192e-1 5.183752590239e-1 4.488636973573e-1 7.449870186725e-1 4.482823112361e-1 4.988709144065e-1 1.843804809337e-1 5.046317813114e-1 4.693143136786e-2 3.275955467398e-2 4.436105194685e-3 3.276078751259e-2 4.723318679406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015169961929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996993531927e-1 5.049991968839e-1 4.935075884315e-1 7.384131804182e-1 4.484627168404e-1 4.528372478697e-1 2.022942959982e-1 5.136976917522e-1 4.507488207899e-2 2.469735570232e-2 9.582293858348e-3 3.475155964295e-2 4.715259926004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995162818137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769532393648e-1 5.186041444970e-1 4.488247850849e-1 7.434095840915e-1 4.424176650045e-1 5.051253341879e-1 1.908490320581e-1 5.020564163434e-1 4.849044955832e-2 3.536994508353e-2 4.518626786653e-3 3.272459310960e-2 4.581900296723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991531907970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761485303936e-1 5.215032419692e-1 4.408390186180e-1 7.496420026395e-1 4.423707053006e-1 5.058329233728e-1 1.780232432218e-1 5.120912127358e-1 4.774111407439e-2 3.274504352438e-2 2.573963885077e-3 3.389570968163e-2 4.812519855355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998380878171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759064978470e-1 5.199383902505e-1 4.506469796814e-1 7.508229873263e-1 4.374827209620e-1 5.005132422930e-1 1.794910063397e-1 5.145330277514e-1 4.720301750003e-2 3.229577873986e-2 2.653365858446e-3 3.882456213539e-2 4.806930148556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025431412462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066135223693e-1 4.999302482287e-1 4.814099693339e-1 7.713360327307e-1 4.533844981106e-1 4.625701935600e-1 1.813321229879e-1 5.067889947588e-1 4.565986528748e-2 2.615336792906e-2 7.373535775185e-3 3.524831371153e-2 4.763074767896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996442382175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800750511394e-1 5.176358842886e-1 4.492491483358e-1 7.577344327344e-1 4.475147527614e-1 4.997432632879e-1 1.792704104081e-1 5.021708459816e-1 4.676777026786e-2 3.395076796391e-2 2.771062214020e-3 3.224560971795e-2 4.731338307381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995523491748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826844271880e-1 5.165086670357e-1 4.473017829868e-1 7.582184293453e-1 4.488674510522e-1 5.029127590382e-1 1.770195243274e-1 4.996386079032e-1 4.772778035306e-2 3.359204187367e-2 3.255187478192e-3 3.133197320172e-2 4.646485996387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003295874444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842080881053e-1 5.149764796367e-1 4.548558827922e-1 7.514720445543e-1 4.462480817845e-1 4.994490704524e-1 1.795564648437e-1 5.040936598657e-1 4.815047847517e-2 3.305930989618e-2 3.727454835448e-3 3.690689817981e-2 4.659196102252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021906472325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039343818765e-1 5.030624594365e-1 4.914563145517e-1 7.525554836183e-1 4.542813474348e-1 4.549171786124e-1 1.930166612979e-1 5.080827294967e-1 4.490018841174e-2 2.439831398202e-2 8.962092890193e-3 3.504609387668e-2 4.729322683959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995018116023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825377762172e-1 5.161412337823e-1 4.526738308304e-1 7.553477365546e-1 4.470450595889e-1 5.005373942965e-1 1.787912216907e-1 4.977578126441e-1 4.810366704781e-2 3.464492819448e-2 3.255724907887e-3 3.204974321696e-2 4.613198705095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995425531134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841553929836e-1 5.162987095795e-1 4.508503172038e-1 7.648408794574e-1 4.533167644353e-1 4.965298718108e-1 1.693884836071e-1 4.988664466832e-1 4.666546912749e-2 3.264998463501e-2 2.133064289479e-3 3.231354152705e-2 4.741660579393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993493558663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799036292041e-1 5.182268112056e-1 4.522382924686e-1 7.527123051496e-1 4.510470287532e-1 4.939037200165e-1 1.810285670872e-1 5.007883565466e-1 4.723734325745e-2 3.209074198772e-2 4.198891006899e-3 3.362186687429e-2 4.649600510488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995946582058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799234986192e-1 5.167281095483e-1 4.675817189987e-1 7.460084676552e-1 4.471814744401e-1 4.848925148355e-1 1.917630731083e-1 4.957316516773e-1 4.765314087121e-2 3.352500080823e-2 6.415797563857e-3 3.333468384919e-2 4.520745008288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012089153426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929264363909e-1 5.097096157340e-1 4.802397672665e-1 7.523061205219e-1 4.512635107976e-1 4.620739564209e-1 1.911049695249e-1 5.119442266570e-1 4.495670427741e-2 2.562493641264e-2 7.921691869075e-3 3.409325716003e-2 4.792396039361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995996237959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814322994828e-1 5.169675458241e-1 4.471979498426e-1 7.518872527756e-1 4.540951854144e-1 5.038528801853e-1 1.803240195658e-1 4.955682185047e-1 4.768007546629e-2 3.440088435718e-2 3.633759754247e-3 3.302188546933e-2 4.593428131705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997307721743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817588493191e-1 5.168305870500e-1 4.470798027156e-1 7.683706542839e-1 4.520351875940e-1 5.030221361082e-1 1.701345834331e-1 4.961446720690e-1 4.833660114915e-2 3.361104225584e-2 2.172180434354e-3 3.160538216715e-2 4.620604316326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001351736448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778257730275e-1 5.186468165885e-1 4.563170628375e-1 7.534306150128e-1 4.493981251589e-1 4.904223615890e-1 1.849035079477e-1 5.033326470070e-1 4.588605056632e-2 3.504276592649e-2 4.342046222900e-3 3.406571180254e-2 4.773825276037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003129258924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845625856327e-1 5.146971458316e-1 4.518215890495e-1 7.575500223291e-1 4.543611548150e-1 4.932302680833e-1 1.784444418444e-1 5.016443463575e-1 4.622927646992e-2 3.303086250372e-2 3.686078543291e-3 3.628082119886e-2 4.759066626525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994735141007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776456709449e-1 5.187687864490e-1 4.442998621845e-1 7.509017340112e-1 4.397933643708e-1 5.080756512457e-1 1.810537422587e-1 5.067778588633e-1 4.830380695911e-2 3.432030556455e-2 2.896679709582e-3 3.523184733237e-2 4.666583111296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017734938937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973164917964e-1 5.075801686650e-1 4.393507540297e-1 7.610097402742e-1 4.724305609859e-1 5.128203210897e-1 1.850574091233e-1 4.798460693309e-1 4.826590978797e-2 3.429877179736e-2 5.433969755101e-3 2.706078645932e-2 4.726398584200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985601840365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879714764990e-1 5.875665403594e-1 3.868919320255e-1 5.850858973525e-1 3.899935818380e-1 5.490697580896e-1 2.953779333556e-1 5.199205074083e-1 5.180935069417e-2 6.024759509500e-2 6.058590332811e-2 5.702390513816e-2 5.405745918151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018239268657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936195999863e-1 5.090280691338e-1 4.848292142490e-1 7.457589938089e-1 4.490660725342e-1 4.617043087870e-1 1.973546781926e-1 5.123649026646e-1 4.527416755975e-2 2.462922577732e-2 8.375600358206e-3 3.855431689279e-2 4.768011871202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013529744720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895253560632e-1 5.136058741101e-1 4.706738935373e-1 7.651606572915e-1 4.343541233963e-1 4.757754313994e-1 1.724590619823e-1 5.264238514223e-1 4.697785693251e-2 2.601902472461e-2 4.107671386816e-3 3.887528656123e-2 4.957165591277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978143419100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926812562546e-1 5.869772376450e-1 3.802530869950e-1 5.776493186323e-1 3.953207345302e-1 5.506660822172e-1 2.929732536278e-1 5.215582818262e-1 5.020979316585e-2 6.063759931447e-2 6.464713709368e-2 5.161238090342e-2 5.295725689382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015751763711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961424489845e-1 5.073035951145e-1 4.444696164702e-1 7.562063250249e-1 4.786842946189e-1 5.074902645236e-1 1.911581426950e-1 4.737889093878e-1 4.676123224349e-2 3.391210457793e-2 6.943406009494e-3 2.602102779631e-2 4.687039626396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012194572813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927727577822e-1 5.088649078479e-1 4.628546510758e-1 7.599478333633e-1 4.582230058006e-1 4.962836624026e-1 1.873380899439e-1 4.845616003431e-1 4.835781046542e-2 3.093962557947e-2 7.530342895462e-3 2.885984824380e-2 4.566043706927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995161133641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779079693683e-1 5.192096924725e-1 4.406454184508e-1 7.524146623615e-1 4.529859978881e-1 5.034599466489e-1 1.775666132275e-1 5.058561161587e-1 4.602141894931e-2 3.319835472771e-2 2.818940370954e-3 3.404231144401e-2 4.903369157262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995532705655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794580463609e-1 5.177010792061e-1 4.411528224717e-1 7.548796134704e-1 4.583133487963e-1 5.025406482275e-1 1.784809665425e-1 4.996279703047e-1 4.564751508931e-2 3.329740616349e-2 3.687662821920e-3 3.253513737000e-2 4.821048883009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015439593991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992003469120e-1 5.078134981337e-1 4.623610495235e-1 7.521329884209e-1 4.588320771464e-1 5.084993168124e-1 1.838094010619e-1 4.800419924666e-1 4.977202466714e-2 3.517806164368e-2 5.426252464316e-3 2.740827006465e-2 4.496431467395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037908342131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124848917897e-1 5.032309107014e-1 4.759269352556e-1 7.596914791394e-1 4.960716616496e-1 4.917163908610e-1 1.858592225374e-1 4.521457977361e-1 4.844857999639e-2 2.914500183454e-2 1.272967787488e-2 2.467314016673e-2 4.578465258808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974207057012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960842824086e-1 5.875144735050e-1 4.152489829725e-1 5.515193683423e-1 3.963733840197e-1 5.079128730560e-1 2.885218129297e-1 5.552041019915e-1 5.021589472190e-2 4.388150586845e-2 7.029526719582e-2 6.363012693772e-2 4.780498306264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996191278259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970627167104e-1 5.835713526698e-1 3.782259258420e-1 6.043712663184e-1 4.055341685753e-1 5.119274180361e-1 2.887679513058e-1 5.416477066304e-1 6.039637489756e-2 6.517088744735e-2 5.151189921678e-2 5.833912483538e-2 4.966448577346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024081939654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013247254892e-1 5.059187431719e-1 4.610033040196e-1 7.588032996797e-1 4.552384156421e-1 5.060418651228e-1 1.790226185597e-1 4.916129631821e-1 4.965934840429e-2 3.448891682232e-2 3.534261563611e-3 3.004171647159e-2 4.739176152526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990448122541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991949105914e-1 5.808101757617e-1 4.045069188501e-1 5.967084806052e-1 3.787754859253e-1 5.339904828909e-1 2.951834748042e-1 5.221079753155e-1 5.255396804245e-2 5.550282479856e-2 5.729766822382e-2 5.973814857249e-2 5.407760815940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978914342900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892184607641e-1 5.877798768853e-1 3.848486714256e-1 5.525824469557e-1 4.229203702869e-1 5.427891958031e-1 3.062646188130e-1 5.082036862372e-1 4.664397542043e-2 6.416488362519e-2 6.885350602569e-2 5.119110232472e-2 5.345354833291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020200701927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011815984886e-1 5.049424093074e-1 4.648575444085e-1 7.664437030122e-1 4.532876101961e-1 4.776070756923e-1 1.798180104219e-1 5.094595058639e-1 4.622440779193e-2 2.685465121090e-2 5.352567584024e-3 3.523117855293e-2 4.894043939652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994481209753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793682484669e-1 5.171343496206e-1 4.575258144572e-1 7.531466412894e-1 4.426853944859e-1 4.937295758732e-1 1.809033064940e-1 5.052995794361e-1 4.757041364993e-2 3.061221857580e-2 3.750262107187e-3 3.629809838613e-2 4.645730691022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977875596953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892736827244e-1 5.892698384458e-1 3.875137684052e-1 5.589670680736e-1 4.192822417442e-1 5.464670257790e-1 2.931027846684e-1 5.159202128976e-1 4.693012254475e-2 6.068621900522e-2 6.778044497614e-2 4.958187146038e-2 5.310031622785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998678327780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.038701966827e-1 5.783734088493e-1 4.015164441219e-1 5.989077018483e-1 3.966722799214e-1 5.314167537894e-1 2.936209711686e-1 5.123697337652e-1 5.179237521329e-2 5.815171532142e-2 5.755255625865e-2 5.921252104568e-2 5.522166979439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019155800544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024574252091e-1 5.034265002216e-1 4.943472832558e-1 7.538717388404e-1 4.507820227812e-1 4.495547812385e-1 1.912430086234e-1 5.130354865259e-1 4.516130412380e-2 2.452174987009e-2 7.784904487363e-3 3.544175004444e-2 4.752784532196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546936241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853604619157e-1 5.154205117173e-1 4.523915681371e-1 7.528639844739e-1 4.496589559473e-1 4.942573169464e-1 1.793537816213e-1 5.035036679134e-1 4.675094090198e-2 3.167172542878e-2 3.786010306212e-3 3.357248622081e-2 4.695552471069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974588322341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840881054677e-1 5.924858956587e-1 4.016953163258e-1 5.564506908290e-1 3.946400898708e-1 5.403584047539e-1 2.989484684183e-1 5.269758093843e-1 4.824609444637e-2 5.773042349442e-2 6.824680821269e-2 5.339526514355e-2 5.132695033535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027774679627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034862430369e-1 5.078982846167e-1 4.363181612475e-1 7.698432578670e-1 5.078539665838e-1 5.173628797302e-1 1.746399306951e-1 4.505014250182e-1 4.870134905495e-2 3.180007283701e-2 9.842004113160e-3 2.329656690405e-2 4.623053792248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994923004803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788479753550e-1 5.173175799776e-1 4.557547446394e-1 7.459652505784e-1 4.401647846814e-1 5.055903678251e-1 1.862861341231e-1 4.985845768399e-1 4.972987990125e-2 3.570920230681e-2 3.218338261561e-3 3.244186998517e-2 4.531230032834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990087152833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781415668638e-1 5.187631987146e-1 4.480472633881e-1 7.514445643848e-1 4.442167472696e-1 5.032478525417e-1 1.778440572890e-1 5.048868259796e-1 4.753632994528e-2 3.316087954126e-2 3.159045739010e-3 3.316626081676e-2 4.647256035965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034118566983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187833485121e-1 4.967678150522e-1 4.766645617445e-1 7.435795051807e-1 4.842836253071e-1 4.845298522434e-1 2.055145782090e-1 4.644700517965e-1 4.775883635427e-2 2.576082650485e-2 1.391891001809e-2 2.774898932356e-2 4.433766673683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983777709821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817909550543e-1 5.891059265755e-1 3.898331488192e-1 5.847740107815e-1 3.927444953428e-1 5.375624186193e-1 3.027694042421e-1 5.165695141232e-1 5.068512079613e-2 6.256696761676e-2 5.850216404253e-2 5.945003808114e-2 5.742354572668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022236173382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049645962802e-1 5.032047015113e-1 4.733568982158e-1 7.601683448068e-1 4.586893106352e-1 4.688879781443e-1 1.851456136036e-1 5.056337939838e-1 4.582775391202e-2 2.659189549661e-2 6.040487864674e-3 3.515632567300e-2 4.856847325428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017517823893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980419602758e-1 5.057688141630e-1 4.679432885620e-1 7.523103107754e-1 4.499632878245e-1 4.910001400035e-1 1.955943802610e-1 4.946960022057e-1 4.781386702889e-2 3.031782245043e-2 6.928606863998e-3 3.142977852728e-2 4.570956495204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011010640424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930229271296e-1 5.088723415117e-1 4.612569691138e-1 7.512152533157e-1 4.450946014298e-1 4.932537035115e-1 1.974047331727e-1 4.973050453566e-1 4.793033963432e-2 3.029944078134e-2 7.671001445386e-3 3.153844269453e-2 4.614584132717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994774784195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986046263400e-1 5.791023278355e-1 4.032875998458e-1 5.875628760423e-1 4.013433560706e-1 4.710116270464e-1 3.014363517673e-1 5.638940886846e-1 5.390591222648e-2 5.008690545761e-2 6.615169939420e-2 6.644792450281e-2 5.193948898099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995813672012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.070837608723e-1 5.756682922841e-1 4.013867043100e-1 5.998823824861e-1 4.078554491507e-1 4.689037371054e-1 2.963192665195e-1 5.543446137887e-1 5.525120869311e-2 5.273897515316e-2 6.174803940713e-2 6.367045488078e-2 5.096078736085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008619459340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932601280097e-1 5.089065036545e-1 4.595566120936e-1 7.521610082974e-1 4.437560346760e-1 4.957216697466e-1 1.955550451375e-1 4.955752047363e-1 4.844238220857e-2 3.204379141299e-2 6.543665463877e-3 3.127589675428e-2 4.582151714892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014345670191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889644933834e-1 5.129682060686e-1 4.670708626644e-1 7.542984083042e-1 4.443473985226e-1 4.793635742977e-1 1.850322051619e-1 5.200586796134e-1 4.603386139160e-2 2.617999817631e-2 5.453652876085e-3 3.562625651221e-2 4.894807321882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999257500945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770611673967e-1 5.196262664552e-1 4.326078612586e-1 7.569904080091e-1 4.503798539441e-1 5.106573930824e-1 1.792517402280e-1 5.052462946925e-1 4.713928200515e-2 3.413733090471e-2 2.838990639716e-3 3.488686567071e-2 4.843404665848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995137867469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761796661171e-1 5.202884221249e-1 4.464682769168e-1 7.535298731309e-1 4.450259152180e-1 4.994262646423e-1 1.802734545555e-1 5.069128693500e-1 4.664040496506e-2 3.373226396810e-2 3.379788705971e-3 3.481505179862e-2 4.846561597624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016894601763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966520797657e-1 5.072972174522e-1 4.651496468811e-1 7.618048525610e-1 4.464068659008e-1 4.802212177008e-1 1.821316193619e-1 5.156512471665e-1 4.599387297461e-2 2.673714250471e-2 5.100789847296e-3 3.498492949192e-2 4.876312015431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995065201520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770819483111e-1 5.199525258013e-1 4.472511650698e-1 7.535284911136e-1 4.446029567491e-1 5.070250850691e-1 1.772241340013e-1 5.036288021815e-1 4.828230542103e-2 3.407015300582e-2 2.429681682497e-3 3.319770720663e-2 4.679024590765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993348654441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764812890353e-1 5.194827719558e-1 4.470454836770e-1 7.516418297994e-1 4.390316899855e-1 5.027426230624e-1 1.798707386237e-1 5.121710939323e-1 4.751693708258e-2 3.326700370233e-2 2.881866507846e-3 3.374719727016e-2 4.746812980614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997549568324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792211986720e-1 5.172194403567e-1 4.490894500938e-1 7.620647176646e-1 4.438661266778e-1 5.008342066929e-1 1.749687919764e-1 5.059784529109e-1 4.695630299960e-2 3.304413121888e-2 2.331016610179e-3 3.462677785591e-2 4.734895459449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997867088870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816796009742e-1 5.169187302795e-1 4.460335687119e-1 7.626106044893e-1 4.438147870765e-1 5.054255553701e-1 1.706316593288e-1 5.073517372968e-1 4.680569175621e-2 3.263483855718e-2 1.678405069655e-3 3.438822989140e-2 4.789368006819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020473353241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988624907978e-1 5.058320873769e-1 4.670769988077e-1 7.620252715978e-1 4.561888467267e-1 5.015133341035e-1 1.811605908701e-1 4.836818884644e-1 4.969946597125e-2 3.469421635386e-2 5.471120469678e-3 2.869113349057e-2 4.557590821037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993645028193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769187223692e-1 5.183908136309e-1 4.351475342961e-1 7.525178133719e-1 4.542936142443e-1 5.128654911173e-1 1.814227431566e-1 4.974140081312e-1 4.715230187273e-2 3.585601509765e-2 3.110165664336e-3 3.132013746368e-2 4.723566777756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017411467786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996685899157e-1 5.055168832696e-1 4.540455843288e-1 7.488122406605e-1 4.818784574383e-1 5.070533633077e-1 1.925691135655e-1 4.666643600384e-1 4.751550867891e-2 3.307981110908e-2 7.436799850971e-3 2.744105857843e-2 4.572969704375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997296548484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021040379741e-1 5.791320198444e-1 3.906653946396e-1 6.105117843097e-1 3.953779493874e-1 5.074243749897e-1 2.914521989924e-1 5.391733475574e-1 6.057965951074e-2 6.482514479407e-2 5.214428189565e-2 5.372642698481e-2 5.017992760385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015420380809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941699653180e-1 5.104315132647e-1 4.647776997055e-1 7.489252731852e-1 4.663912923290e-1 4.997332660943e-1 1.888185704309e-1 4.801210071997e-1 4.790860632754e-2 3.370687607439e-2 7.096952346321e-3 2.702711940849e-2 4.631223912520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983347001139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928665188778e-1 5.851175286889e-1 4.108871393676e-1 5.718359716866e-1 3.956377304880e-1 5.037776066283e-1 2.934416294688e-1 5.499234653944e-1 5.366811023130e-2 5.193004220276e-2 6.448101962599e-2 6.294266246883e-2 4.683757601041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996057675414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053327016210e-1 5.780606483460e-1 4.093417552974e-1 5.952593941195e-1 3.971169594414e-1 5.046203114103e-1 2.908198391901e-1 5.371645932727e-1 5.668184247668e-2 5.846417723465e-2 5.883841452904e-2 5.642671221062e-2 4.793032626450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017263733386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008834576220e-1 5.041142690470e-1 4.603382737444e-1 7.486301227626e-1 4.861876762847e-1 4.999657090527e-1 1.949965451210e-1 4.618340874073e-1 4.703696921433e-2 3.209014079987e-2 8.623469490323e-3 2.740058505751e-2 4.516242778215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994345713224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838326472064e-1 5.161523629897e-1 4.516054324266e-1 7.584247722827e-1 4.455135390582e-1 4.997268912280e-1 1.737923661195e-1 5.048695665493e-1 4.712568213972e-2 3.131673409199e-2 2.757155079578e-3 3.218734316358e-2 4.704122088832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993209757812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792871648598e-1 5.178738168269e-1 4.377978360677e-1 7.519959686428e-1 4.515645377265e-1 5.071076065557e-1 1.814369307280e-1 5.025284472600e-1 4.609229641898e-2 3.303660361419e-2 3.307423353961e-3 3.269666433352e-2 4.848446142381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994771193108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811653045504e-1 5.178082655948e-1 4.414984191539e-1 7.516195653555e-1 4.548796952944e-1 5.040563420470e-1 1.786248470135e-1 5.012752431866e-1 4.576252566362e-2 3.336083855862e-2 3.455188056814e-3 3.258308362624e-2 4.868187500689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994588383499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799614047157e-1 5.177084929810e-1 4.498188335280e-1 7.556899124513e-1 4.438033282622e-1 5.054584969988e-1 1.764882476371e-1 5.014604825384e-1 4.808383025230e-2 3.365107716535e-2 2.727981855985e-3 3.319773298345e-2 4.653856212934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994334082946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840583462319e-1 5.158333298966e-1 4.506049234344e-1 7.616434603024e-1 4.467109217006e-1 4.967774107557e-1 1.719280220865e-1 5.056787341840e-1 4.647728655010e-2 3.210152049675e-2 2.295305708248e-3 3.254793107866e-2 4.767689052034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995507408485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823482913547e-1 5.167309311250e-1 4.464838586720e-1 7.614382689729e-1 4.494605604280e-1 5.051210226181e-1 1.713640649627e-1 5.018621765871e-1 4.743356836915e-2 3.225424473960e-2 1.766531379423e-3 3.208827163721e-2 4.715561763881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994715961346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815240645846e-1 5.165133779914e-1 4.496117543332e-1 7.581470063283e-1 4.474954293908e-1 5.016764205943e-1 1.762978796868e-1 5.003977234913e-1 4.767082005226e-2 3.278727063404e-2 2.484306560145e-3 3.354986129053e-2 4.656004640857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019238500307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996198614132e-1 5.069035738854e-1 4.800042417336e-1 7.576124337181e-1 4.516065079637e-1 4.655537674971e-1 1.836711494815e-1 5.124031534168e-1 4.536727075861e-2 2.526970980720e-2 5.754590573973e-3 3.653601687549e-2 4.893622318212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997106844034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784951791942e-1 5.184686941657e-1 4.441870200256e-1 7.550770396840e-1 4.484171728744e-1 5.065537128674e-1 1.785887408126e-1 5.026835384910e-1 4.813377959112e-2 3.356004581905e-2 2.694166552965e-3 3.365179425210e-2 4.659595970390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995189832344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815705305444e-1 5.168070287612e-1 4.493231712841e-1 7.581894257342e-1 4.433248867770e-1 5.026429102500e-1 1.759507828293e-1 5.035293200021e-1 4.799543247055e-2 3.367409440433e-2 2.557084499764e-3 3.305532704508e-2 4.656983774234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019637189740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993185747934e-1 5.067599639956e-1 4.524982476057e-1 7.573551719566e-1 4.830180624340e-1 5.004091807151e-1 1.854856550555e-1 4.733499592533e-1 4.713116785722e-2 3.352618885357e-2 6.212593386454e-3 2.769327499486e-2 4.687914883893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994249360901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988798156372e-1 5.828300995209e-1 3.914765123221e-1 5.881663948547e-1 4.107399106924e-1 5.369586315859e-1 2.923391986257e-1 5.095210954036e-1 4.926157693127e-2 6.305031748398e-2 5.968620134633e-2 5.612874105864e-2 5.521086543785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996876182960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753814005572e-1 5.198455854465e-1 4.491434915715e-1 7.572694992994e-1 4.440425782070e-1 4.990304984570e-1 1.805135367548e-1 5.053321994900e-1 4.755708274717e-2 3.398035967166e-2 2.456466188437e-3 3.516208201515e-2 4.716140255396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007923387149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883195706246e-1 5.141604997286e-1 4.716639362813e-1 7.536725798977e-1 4.414016003285e-1 4.699492574433e-1 1.840616664597e-1 5.229255991205e-1 4.581913409092e-2 2.532610818786e-2 5.931337618120e-3 3.555403434620e-2 4.913806302152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974725994654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942156838623e-1 5.871284498256e-1 3.980174313727e-1 5.789882670943e-1 3.849619524323e-1 5.443749553872e-1 2.831543564238e-1 5.258619137622e-1 5.042948948246e-2 5.606726655280e-2 6.264174202671e-2 5.760684481598e-2 5.127764161521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036169714153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170913896977e-1 4.968044759570e-1 4.743122596171e-1 7.686563563069e-1 4.717579961376e-1 4.697923565994e-1 1.832229808719e-1 4.945719236563e-1 4.612476316788e-2 2.680645255202e-2 9.365581580151e-3 2.933492361404e-2 4.832825439516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021760759147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950264910972e-1 5.092934437686e-1 4.493181603351e-1 7.696723889014e-1 4.713343284449e-1 4.987171542031e-1 1.753422539191e-1 4.875579107123e-1 4.719291896123e-2 3.629296681801e-2 5.182503433069e-3 2.893377647126e-2 4.789646208194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006248871632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829294386311e-1 5.140864498641e-1 4.440415137600e-1 7.744159799750e-1 4.540249380777e-1 4.995581655953e-1 1.719647969746e-1 4.993399534540e-1 4.661956667144e-2 3.427696122739e-2 1.643882662038e-3 3.562076033533e-2 4.772646440444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000134634604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801286140251e-1 5.162892249262e-1 4.484794806728e-1 7.526843733755e-1 4.552784283005e-1 4.972821365222e-1 1.835487529229e-1 4.986570132070e-1 4.655188734898e-2 3.503243461512e-2 3.275446653641e-3 3.552445262467e-2 4.740238940931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992404705766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781296927879e-1 5.195380157574e-1 4.466040544358e-1 7.510549231710e-1 4.432322664022e-1 5.079786419569e-1 1.792018202117e-1 5.008412718502e-1 4.917385692902e-2 3.375503546849e-2 2.516851365758e-3 3.419078905487e-2 4.618748637501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985451925156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896350721211e-1 5.863303815823e-1 3.842731023705e-1 5.946045766218e-1 3.902782524513e-1 5.471524666609e-1 2.885294077022e-1 5.217528985890e-1 5.068021571355e-2 6.168434503638e-2 5.825672799408e-2 5.687255179437e-2 5.540192651825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981464013189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958776025063e-1 5.852656349514e-1 3.940840364541e-1 5.772043619416e-1 3.947065432303e-1 5.441902650434e-1 2.900695786730e-1 5.201350062039e-1 5.015597878778e-2 5.848653293569e-2 6.494996119193e-2 5.499319797277e-2 5.134531329709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014778099142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932405121086e-1 5.108059043162e-1 4.760178178231e-1 7.610897199385e-1 4.472821844340e-1 4.660147842258e-1 1.821781863258e-1 5.172891110548e-1 4.599147267251e-2 2.509312788445e-2 5.811500234376e-3 3.526804939414e-2 4.869572873011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996287601550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805402604709e-1 5.171712285855e-1 4.482967158677e-1 7.552645732325e-1 4.483505701214e-1 5.026929561237e-1 1.780870425088e-1 5.021750632297e-1 4.776458359841e-2 3.302409619637e-2 2.592068086668e-3 3.374972117427e-2 4.657872235371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997089854398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794419131209e-1 5.182573356288e-1 4.410626212277e-1 7.565608313433e-1 4.439003271004e-1 5.083617841096e-1 1.763504866867e-1 5.093479322646e-1 4.716770193813e-2 3.296625874924e-2 2.073788956272e-3 3.337579316923e-2 4.822308010322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010829808778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920946386506e-1 5.107601939750e-1 4.426720272955e-1 7.537516143848e-1 4.710591246893e-1 5.115032234244e-1 1.841926146744e-1 4.836585319661e-1 4.785799240136e-2 3.313559168194e-2 5.367025062297e-3 2.792489483385e-2 4.685233573871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995241476959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800802108536e-1 5.177881257047e-1 4.505854554483e-1 7.544488599843e-1 4.406949040186e-1 5.061561373062e-1 1.770301422001e-1 5.041531989094e-1 4.833331948217e-2 3.345340128651e-2 2.793126600024e-3 3.326913284059e-2 4.645546232457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994075941579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834727336327e-1 5.166818726396e-1 4.432359049416e-1 7.503546834197e-1 4.564609076409e-1 5.005451329107e-1 1.802907717571e-1 4.999529226722e-1 4.538080907338e-2 3.276577026607e-2 3.970729850162e-3 3.245194884498e-2 4.851175392958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977673846549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949873137705e-1 5.851699064061e-1 4.330515983670e-1 5.483771379829e-1 3.905343039967e-1 4.937899079291e-1 2.985940229709e-1 5.559838927171e-1 5.008340337210e-2 4.376804412128e-2 7.239835348820e-2 6.447702129552e-2 4.645894013204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018182928387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939942632033e-1 5.110394221420e-1 4.664786076676e-1 7.545454260578e-1 4.690757958636e-1 4.957706670611e-1 1.857395309660e-1 4.800765459991e-1 4.732737265070e-2 3.212644959276e-2 7.362645035704e-3 2.789160219208e-2 4.675459995513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998310102645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777698732946e-1 5.191852401443e-1 4.451951407688e-1 7.593555906338e-1 4.445479049192e-1 5.055788617370e-1 1.750313217705e-1 5.074209672442e-1 4.765486983164e-2 3.439670686798e-2 1.907183355077e-3 3.265583060386e-2 4.761061147387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001983385261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815367882354e-1 5.154842362526e-1 4.514429279685e-1 7.620719513508e-1 4.434311231708e-1 5.014148612791e-1 1.788948813195e-1 5.031952882374e-1 4.777985536075e-2 3.447738685962e-2 2.906075275756e-3 3.305210043822e-2 4.629590951262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995406080593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786868479461e-1 5.176727329147e-1 4.420094468446e-1 7.530441689266e-1 4.528682245618e-1 5.070911457810e-1 1.809472983544e-1 4.975064106211e-1 4.738189514686e-2 3.540154995394e-2 3.338530438099e-3 3.256844786377e-2 4.688938124028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019809780448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968990066998e-1 5.067076040367e-1 4.651195660647e-1 7.696062142265e-1 4.506578824463e-1 5.013919966755e-1 1.781457254204e-1 4.880746736893e-1 4.942505552531e-2 3.330256176882e-2 5.667595651176e-3 2.904707030536e-2 4.576482793835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002286887180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829054648104e-1 5.161363025441e-1 4.522204653863e-1 7.625811373747e-1 4.406211213359e-1 5.070132312985e-1 1.721750543007e-1 5.025418008009e-1 4.950946060535e-2 3.670626751414e-2 1.712721316890e-3 3.269665049720e-2 4.546720939501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997544077081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766746980058e-1 5.190669279404e-1 4.481675322250e-1 7.576222090022e-1 4.482485086722e-1 4.999502269661e-1 1.763206157211e-1 5.062818595988e-1 4.673745605352e-2 3.525869430659e-2 2.556494284107e-3 3.289545964657e-2 4.776339465896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015293297018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920413464436e-1 5.109588233916e-1 4.464003708643e-1 7.568415695645e-1 4.775486459603e-1 5.083548154728e-1 1.830268747697e-1 4.783855146784e-1 4.779722919735e-2 3.379642052998e-2 5.808077197562e-3 2.726489440346e-2 4.706871454450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998870731612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813694334636e-1 5.169944139820e-1 4.442226123820e-1 7.625835458759e-1 4.491124085471e-1 5.029074660797e-1 1.739971112814e-1 5.040612071029e-1 4.668314147431e-2 3.349084039269e-2 1.917953621803e-3 3.341391323547e-2 4.811668417316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998006519632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827619791026e-1 5.156797303023e-1 4.441090825280e-1 7.641444472689e-1 4.513313749233e-1 5.026913674117e-1 1.722197508995e-1 5.026593313949e-1 4.679033663422e-2 3.311439525410e-2 2.100536930222e-3 3.298054722547e-2 4.742363975678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998128908167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809165729574e-1 5.168307812775e-1 4.472898372395e-1 7.556566879690e-1 4.428095362888e-1 5.032713173687e-1 1.793417558953e-1 5.083064935890e-1 4.750018753664e-2 3.179292711804e-2 2.799205689705e-3 3.446781783337e-2 4.714578740404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987468101794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930774700742e-1 5.860004683886e-1 3.982608202060e-1 5.930802718545e-1 3.824466865590e-1 5.397701799411e-1 2.883087547568e-1 5.238311165625e-1 5.135524686781e-2 5.877399577284e-2 5.814080552632e-2 6.041060926376e-2 5.401167602078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973657128823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937493130052e-1 5.866845393743e-1 3.786045493615e-1 5.792934370608e-1 4.013725903283e-1 5.523578291829e-1 2.833910030147e-1 5.220267492006e-1 4.843962467341e-2 6.089798887884e-2 6.353892451166e-2 5.064965081827e-2 5.265092941268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015368939502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914044654841e-1 5.104018399025e-1 4.623621781670e-1 7.682454113758e-1 4.487391194232e-1 4.802149979982e-1 1.763926683372e-1 5.165513471913e-1 4.651225914424e-2 2.656158218220e-2 4.172352120168e-3 3.434351824481e-2 4.946719993118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995976695016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769006645259e-1 5.188928022771e-1 4.526261494580e-1 7.522554815167e-1 4.433912709838e-1 4.978999347463e-1 1.803938649604e-1 5.072093666858e-1 4.731619848854e-2 3.471491441205e-2 2.924445484340e-3 3.453697418132e-2 4.691462729541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021869851068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009306269276e-1 5.055969564776e-1 4.610746409863e-1 7.660450206651e-1 4.569489680710e-1 4.803708509176e-1 1.764628013113e-1 5.109083764520e-1 4.627050703307e-2 2.685388351539e-2 3.834724342383e-3 3.670168272619e-2 4.987081164207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016208266469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966830589907e-1 5.086471388383e-1 4.428650811481e-1 7.667680314329e-1 4.689212735105e-1 5.107243321266e-1 1.749748034016e-1 4.844893359537e-1 4.885740019513e-2 3.344144457124e-2 3.520211463577e-3 2.938015320618e-2 4.693600163049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998171557386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793876028180e-1 5.173868680120e-1 4.503356429593e-1 7.618566731735e-1 4.396132016465e-1 5.048343288172e-1 1.760838108326e-1 5.046767397660e-1 4.851754231247e-2 3.432850275142e-2 2.145668841169e-3 3.286579537136e-2 4.613918008473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997535429899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790891718679e-1 5.177873081653e-1 4.404880922782e-1 7.628203733174e-1 4.476384359888e-1 5.054331478726e-1 1.722957008048e-1 5.080844085573e-1 4.683855117204e-2 3.461251248065e-2 1.699514620985e-3 3.266244827228e-2 4.808576450088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985877860227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871737543965e-1 5.858090772002e-1 4.048618859650e-1 5.918621199244e-1 3.827071316916e-1 5.324598292669e-1 2.969769200293e-1 5.194257642089e-1 5.207759606798e-2 5.906688085614e-2 5.799936187317e-2 6.099252997673e-2 5.446500877013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013707884041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972170179669e-1 5.074203446477e-1 4.508911368573e-1 7.557479653123e-1 4.668376015766e-1 5.027130122156e-1 1.833959135247e-1 4.868973274933e-1 4.747212543148e-2 3.292166324937e-2 5.076428487310e-3 2.962409527776e-2 4.749325200061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992832331196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775915892780e-1 5.193277996712e-1 4.426226407613e-1 7.538715888865e-1 4.450800836486e-1 5.078662448539e-1 1.782204294300e-1 5.051064785813e-1 4.797815684938e-2 3.316148340539e-2 2.637564195825e-3 3.264873822114e-2 4.671953341327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992907808336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766149188610e-1 5.186849622571e-1 4.514273723341e-1 7.529959385961e-1 4.352213906879e-1 5.009900876803e-1 1.808620079333e-1 5.127824139708e-1 4.786315199944e-2 3.229653749559e-2 2.814375690952e-3 3.355914244382e-2 4.679550838498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017199055815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971009472203e-1 5.078197323302e-1 4.469098190930e-1 7.515258369825e-1 4.826788377456e-1 5.065202616852e-1 1.898314728343e-1 4.736010300151e-1 4.707544492100e-2 3.375380118449e-2 7.345523470895e-3 2.625182557860e-2 4.678452275362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977659286507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901162099266e-1 5.863972336441e-1 3.824245476892e-1 5.659848852054e-1 4.134284138185e-1 5.481876695577e-1 2.988438211071e-1 5.127685563515e-1 4.803604714179e-2 6.182897363959e-2 6.781026512846e-2 5.042200244898e-2 5.141066084771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015004253650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931965802696e-1 5.102264088939e-1 4.634627249419e-1 7.614907562144e-1 4.452478477137e-1 4.815949291088e-1 1.784438246322e-1 5.192576748097e-1 4.662408883357e-2 2.629250708262e-2 4.702249451327e-3 3.559430953977e-2 4.887035215834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997490857111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793079566279e-1 5.184474202493e-1 4.428086938201e-1 7.556430358690e-1 4.428892296875e-1 5.072472767702e-1 1.797431112250e-1 5.049078517383e-1 4.819730514263e-2 3.331552823674e-2 2.868385380670e-3 3.502498013013e-2 4.709008223352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994265826020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791544533945e-1 5.183665523851e-1 4.455331971152e-1 7.603212100087e-1 4.481137415092e-1 5.058120180606e-1 1.724841482642e-1 5.032314726984e-1 4.741089488740e-2 3.224170786685e-2 1.923314958487e-3 3.254229849547e-2 4.713081637638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999733387050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824435769487e-1 5.163320961084e-1 4.513166937323e-1 7.576305842165e-1 4.483180979053e-1 4.979307473629e-1 1.790277660279e-1 5.033773747961e-1 4.660053011443e-2 3.236523302738e-2 3.181569539845e-3 3.349373986955e-2 4.771537740065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999143849698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830178777582e-1 5.154190298323e-1 4.547213274072e-1 7.540323137898e-1 4.432296560726e-1 4.945471473365e-1 1.810479848616e-1 5.076879654368e-1 4.717159049171e-2 3.220762795442e-2 3.927029928125e-3 3.506930295281e-2 4.706499587593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018050209398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986608640732e-1 5.062534573004e-1 4.887739458432e-1 7.463437791875e-1 4.495170703103e-1 4.556848888548e-1 1.946168962513e-1 5.168380889943e-1 4.486211369644e-2 2.440447444151e-2 8.047819466697e-3 3.618163949898e-2 4.786517147943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992564791210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803551181769e-1 5.179561648834e-1 4.410444895838e-1 7.499052462813e-1 4.492634892955e-1 5.031845887535e-1 1.795637204289e-1 5.064205767835e-1 4.596493826901e-2 3.265451955566e-2 2.976351516867e-3 3.426349809228e-2 4.901208958963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995560284096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814379700263e-1 5.172374989701e-1 4.490808537054e-1 7.615054210661e-1 4.450846797903e-1 5.031290039449e-1 1.716525089622e-1 5.048516153248e-1 4.767993726717e-2 3.206867059523e-2 2.103787443747e-3 3.283182973787e-2 4.689650726195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997983305582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823556417210e-1 5.157038379503e-1 4.542038989508e-1 7.571567880049e-1 4.489471256234e-1 4.972138962062e-1 1.787537352156e-1 5.002750661042e-1 4.752312907004e-2 3.168659181474e-2 3.570495579154e-3 3.433893670159e-2 4.625416263980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997456800112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827645709319e-1 5.160719942118e-1 4.477870321049e-1 7.575021730845e-1 4.466954027780e-1 5.004029954337e-1 1.778989545971e-1 5.062797439236e-1 4.687672136458e-2 3.117586243858e-2 3.454353818911e-3 3.322993984026e-2 4.731705558385e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995929727175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211478950882e0 4.023914476814e-1 1.172617810105e0 1.140119313146e0 1.872564087695e0 1.424998938011e-1 7.593238580355e-2 -6.943418766169e-2 5.235486489063e-3 1.672088092538e-2 1.259390157102e-2 9.586240179452e-3 3.623516557971e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995657547013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219956764479e0 3.974837723099e-1 1.695238792850e0 1.130224688509e0 1.359498646678e0 -1.548664887393e-2 7.375598484054e-2 8.769588301057e-2 4.016882330216e-3 1.118713867201e-2 1.256405372062e-2 1.468815755560e-2 4.833430930857e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980754353075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196343791315e0 4.111669848108e-1 1.696434752349e0 1.129148638542e0 1.337374898398e0 -1.131240378053e-2 7.622803722272e-2 9.753496768286e-2 3.918622486455e-3 1.140229801689e-2 1.289561377664e-2 1.502338769168e-2 4.594764563775e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992621136414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207101330069e0 4.049091633110e-1 1.164317746468e0 1.142520417392e0 1.872431366743e0 1.448168581772e-1 7.673696047324e-2 -6.809400085060e-2 5.105212094204e-3 1.721339286801e-2 1.240280470893e-2 9.748461745249e-3 3.411423215027e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993554743277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222364002729e0 3.966875577231e-1 1.692936868101e0 1.139038068184e0 1.344252702541e0 -1.364736833026e-2 7.510470681204e-2 8.963194896095e-2 4.025728372686e-3 1.110255370441e-2 1.257964612067e-2 1.470824833564e-2 4.770080023175e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987555890529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206430063197e0 4.048521382492e-1 1.690781259560e0 1.128069988810e0 1.348300167674e0 -1.068540005604e-2 7.666078297707e-2 9.511883282513e-2 4.208195233004e-3 1.125496936511e-2 1.290981379459e-2 1.479838876928e-2 4.856690130789e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997728518793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232258971457e0 3.918335868602e-1 1.173343960893e0 1.143002529492e0 1.867984840042e0 1.377246704924e-1 7.294568831550e-2 -6.804785192976e-2 5.019814732315e-3 1.621489535145e-2 1.262433965849e-2 9.044050137818e-3 3.779023290300e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992409699461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217404275732e0 4.012358881776e-1 1.659723907229e0 1.125499342912e0 1.391455463672e0 -4.998515106250e-3 7.617317106314e-2 7.803075597498e-2 3.760409428443e-3 1.146025638112e-2 1.244957389922e-2 1.542549066404e-2 4.789679434319e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947772063069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153753908781e0 4.343940859488e-1 1.114539991132e0 1.115077206034e0 1.838171314870e0 1.943066269954e-1 8.841906551753e-2 -4.300078935983e-2 5.407912858421e-3 1.751833747853e-2 1.532208850884e-2 9.583761578812e-3 4.278552725699e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985231482803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205798762380e0 4.070332174721e-1 1.669958883903e0 1.125427355713e0 1.367071405961e0 -5.465231212935e-3 7.938888349886e-2 8.767156672603e-2 3.949665757699e-3 1.144314230994e-2 1.248805566931e-2 1.556835512590e-2 4.897419499923e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982297598129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206893127931e0 4.065176933778e-1 1.677527533104e0 1.118999530734e0 1.372156869539e0 -7.561965332335e-3 7.665815999376e-2 8.382940267172e-2 3.761782012040e-3 1.142725404764e-2 1.248822452189e-2 1.512179004659e-2 4.478195483146e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980851279760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198731109057e0 4.099125113113e-1 1.708119020145e0 1.115380992980e0 1.332241510660e0 -1.255973972383e-2 7.831918320451e-2 1.022473759434e-1 4.116068130761e-3 1.125817476536e-2 1.313542123262e-2 1.507873217964e-2 4.870919873516e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969985075657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187272531668e0 4.174380722931e-1 1.675915166375e0 1.117099632308e0 1.345118146769e0 -3.648197463064e-3 7.977566607098e-2 1.024502334564e-1 4.043545729393e-3 1.159217444044e-2 1.305603897986e-2 1.520873513942e-2 4.663329890004e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965791703548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176814820948e0 4.223635685620e-1 1.676976979032e0 1.113282443775e0 1.338196835412e0 -3.902544277258e-4 8.092760114651e-2 1.084671000842e-1 4.078536300789e-3 1.150972503014e-2 1.368038490355e-2 1.511743354032e-2 4.766529241195e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004827070631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238672217253e0 3.879798956964e-1 1.693261348013e0 1.150990461018e0 1.358363404631e0 -1.815106040926e-2 6.964559267885e-2 7.793535804474e-2 3.925166037020e-3 1.093824274590e-2 1.208538674218e-2 1.435615171197e-2 4.824906468154e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980567296086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203726418970e0 4.069862708711e-1 1.157806093728e0 1.126973711564e0 1.853894729514e0 1.583015004167e-1 7.975458691618e-2 -5.581258927400e-2 5.301712859863e-3 1.678318580525e-2 1.354815352696e-2 9.192468323753e-3 4.111052865188e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985334135476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210072047387e0 4.036065480098e-1 1.170783303454e0 1.130819654061e0 1.854957736825e0 1.525438442321e-1 7.582631806658e-2 -6.144847356221e-2 5.268903862367e-3 1.644490438016e-2 1.325784510624e-2 9.229291061958e-3 3.972212592493e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964308551131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173998826399e0 4.234787228567e-1 1.667154554011e0 1.126644464710e0 1.329178618819e0 3.320590977002e-3 8.071465190640e-2 1.102540099734e-1 4.273865318265e-3 1.161515036474e-2 1.369112800199e-2 1.513081126584e-2 4.853156527149e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.284420116941e-2" y3="-1.491596027905e-2" z3="2.750610158210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188286093453e0" y3="6.952850928270e-1" z3="-8.958400258830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152356991042e0" y3="2.141545790527e0" z3="-3.443487487250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.318328723693e-2" y3="2.891784980958e0" z3="5.908734552764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515588602454e0" y3="-5.433558043504e-3" z3="7.031801999487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271097391161e0" y3="6.821384755480e-1" z3="-2.257272735571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277775810613e0" y3="2.193719579302e0" z3="-1.447021621097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515625882840e0" y3="2.870804479137e0" z3="1.696432256236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951289518298e0" y3="1.759658871281e-2" z3="3.292702950801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709168714232e0" y3="7.210186597155e-1" z3="-6.936782157237e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686228685035e0" y3="2.144027926182e0" z3="2.619252010761e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905822149219e0" y3="2.891504994554e0" z3="-2.093091994465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377518698892e0" y3="-1.426533441070e-2" z3="-5.292031700007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180956108278e0" y3="6.888629938233e-1" z3="-1.320233545672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209422154309e0" y3="2.141310041620e0" z3="-3.628200067601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401632852871e0" y3="2.873540595047e0" z3="2.885015076172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881987026138e0" y3="-1.669011979254e-2" z3="1.036218782051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649972726946e0" y3="6.855244695175e-1" z3="-2.289593704560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660955564922e0" y3="2.187811543248e0" z3="-8.751091917063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864690332750e0" y3="2.852853458754e0" z3="3.757128288628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433368992e1" y3="-1.076574129777e-2" z3="2.127931858635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106737718872e1" y3="7.004564847998e-1" z3="2.211156362520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106597378711e1" y3="2.138765873826e0" z3="3.646420830026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227691254210e1" y3="2.861024653944e0" z3="4.077277976316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472168261325e1" y3="1.625763468263e-2" z3="-4.495364335558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351912263496e1" y3="6.933501816422e-1" z3="1.054915085563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347254773731e1" y3="2.150806483220e0" z3="-4.774979905913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474401621577e1" y3="2.903235457779e0" z3="-1.273756002654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724713201321e1" y3="-2.914418135373e-2" z3="-3.385236574286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594012159360e1" y3="7.392244459747e-1" z3="-4.034167237820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599439542885e1" y3="2.168603113594e0" z3="-1.447696743165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719446949143e1" y3="2.836603231305e0" z3="-7.565835234222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969679826733e1" y3="2.467775491580e-2" z3="1.494261662586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847035091493e1" y3="7.401995564668e-1" z3="-1.388831104628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842744715425e1" y3="2.116904729878e0" z3="-1.589387856385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966115839414e1" y3="2.879455461391e0" z3="-2.963459396027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.495938242463e-2" y3="4.245141120743e0" z3="3.273256467778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234824346936e0" y3="4.957248880192e0" z3="3.430707911416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230739752740e0" y3="6.382831356270e0" z3="5.059794718079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.319290907909e-3" y3="7.093793795705e0" z3="5.542651910378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495986649686e0" y3="4.274863729808e0" z3="3.790449287434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255206706080e0" y3="4.978383734101e0" z3="4.677227204749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243959390536e0" y3="6.377127099942e0" z3="5.363868965377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477653398692e0" y3="7.110429727145e0" z3="4.037748684701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935929052459e0" y3="4.284772981418e0" z3="2.037809205530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720990618169e0" y3="4.978903271712e0" z3="3.873607805701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731377485664e0" y3="6.401674756636e0" z3="3.357824206578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927465086771e0" y3="7.069338312227e0" z3="7.861608526617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388425870418e0" y3="4.237423461529e0" z3="2.521001456898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151782328227e0" y3="4.960788877099e0" z3="2.442870722176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165360393655e0" y3="6.382085465210e0" z3="1.697042439794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391570421062e0" y3="7.049021588181e0" z3="7.495913777487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844471303225e0" y3="4.254754178349e0" z3="5.462552194183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613813022207e0" y3="4.954821462853e0" z3="4.325485013592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610903438616e0" y3="6.360311035199e0" z3="3.051854867527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851373866587e0" y3="7.050397844167e0" z3="2.714638261832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229705090963e1" y3="4.255731920584e0" z3="5.534426085698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107273871840e1" y3="4.970359922197e0" z3="6.351478622935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105715403316e1" y3="6.391372854454e0" z3="5.040371809909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230419842907e1" y3="7.118450506180e0" z3="4.158172581316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475548037141e1" y3="4.304755262629e0" z3="2.670748507921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354595959631e1" y3="4.984328838525e0" z3="4.804354866757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354205205179e1" y3="6.398512584599e0" z3="4.951144167626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476994602213e1" y3="7.098529027403e0" z3="3.548114955935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722063058395e1" y3="4.268495638268e0" z3="6.516201792265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598594265505e1" y3="4.987941856809e0" z3="2.018340817119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597549464428e1" y3="6.388162529297e0" z3="2.398022119983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718648053127e1" y3="7.125848832619e0" z3="-7.073333123762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967865329327e1" y3="4.272812752492e0" z3="1.281207134204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843706298043e1" y3="4.937728421404e0" z3="1.443099955178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848335777203e1" y3="6.382537053135e0" z3="-2.075941377644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968736902721e1" y3="7.105854023412e0" z3="3.513044790742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.742058117936e-2" y3="8.492396452057e0" z3="3.988089403337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227668714135e0" y3="9.221566578473e0" z3="3.742815903729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228674039156e0" y3="1.065497838521e1" z3="2.528184849646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.119366674383e-2" y3="1.137631316789e1" z3="5.897676320640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454623043682e0" y3="8.474828595218e0" z3="2.037004591350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200882703696e0" y3="9.166585751273e0" z3="1.080277765811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219769610518e0" y3="1.064014763508e1" z3="-1.995663547018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489734284222e0" y3="1.135723593339e1" z3="4.772504784845e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899353592123e0" y3="8.461324734906e0" z3="-3.612663849053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633491109256e0" y3="9.207464076460e0" z3="-2.418214147952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686937202571e0" y3="1.065490819519e1" z3="-7.393588511519e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913889844716e0" y3="1.133775213015e1" z3="1.473240678607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416615611276e0" y3="8.474617922030e0" z3="-2.429377855915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157847229675e0" y3="9.239161182753e0" z3="-3.911609086807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152183968520e0" y3="1.064784695380e1" z3="2.654289020439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361763521574e0" y3="1.131585664475e1" z3="2.012563126749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838511537462e0" y3="8.451093287634e0" z3="-1.547068006718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623150966939e0" y3="9.220641247335e0" z3="4.366515277719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611980995691e0" y3="1.059258944243e1" z3="1.388541172804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856793219253e0" y3="1.131141808338e1" z3="1.674722951071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232144425648e1" y3="8.450811550169e0" z3="4.855835422301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111037966071e1" y3="9.193766334839e0" z3="-2.853569044578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108086562670e1" y3="1.064138208722e1" z3="-1.821716011524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228327748623e1" y3="1.134481819484e1" z3="6.084626382849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479348716497e1" y3="8.494489023087e0" z3="8.669818039631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355391155350e1" y3="9.124742695443e0" z3="-2.562564406697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353361845047e1" y3="1.069097718389e1" z3="-2.841705136874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477168648082e1" y3="1.137888398605e1" z3="-7.577696809907e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721258219461e1" y3="8.557328594711e0" z3="1.758077143816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598460343983e1" y3="9.236600236758e0" z3="7.191614386655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598648884557e1" y3="1.066523703880e1" z3="1.040026583489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722269774346e1" y3="1.133964544605e1" z3="1.082258864947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966108105942e1" y3="8.512176420577e0" z3="3.751832388067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842379972824e1" y3="9.229968652255e0" z3="2.940959147598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842596423840e1" y3="1.065539786181e1" z3="2.799407272538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967020497065e1" y3="1.136323596085e1" z3="2.744046863064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.249340493094e-3" y3="1.275556299638e1" z3="-3.099387589878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207811738637e0" y3="1.349751320303e1" z3="1.073145713177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227582313392e0" y3="1.490436380825e1" z3="3.014243117701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.859308108835e-2" y3="1.563634976343e1" z3="-3.435941307779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492627451422e0" y3="1.275299811903e1" z3="7.115526575681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258972675612e0" y3="1.344477684876e1" z3="-2.891652259480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279454550034e0" y3="1.492129139850e1" z3="-3.652101628583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488786967354e0" y3="1.562595394886e1" z3="7.187856364091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911206989818e0" y3="1.275052904150e1" z3="3.181086085712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689133701649e0" y3="1.346541102761e1" z3="2.276316653132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681476472531e0" y3="1.490280269494e1" z3="2.426380454859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912568388085e0" y3="1.560188348890e1" z3="3.476486602225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373663598421e0" y3="1.273852250608e1" z3="3.614101518560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148130264662e0" y3="1.345437069572e1" z3="3.997815006985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152141965505e0" y3="1.487460163508e1" z3="3.778424906309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379749278098e0" y3="1.555062760698e1" z3="2.560597883832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847587204386e0" y3="1.272311470599e1" z3="2.506799923930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601057066266e0" y3="1.344301234048e1" z3="3.094845168964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583693304952e0" y3="1.484644994812e1" z3="2.173580685165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804177144803e0" y3="1.557114950060e1" z3="-1.668272654307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229311263628e1" y3="1.273806098039e1" z3="2.734240567085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106572550548e1" y3="1.341495500059e1" z3="2.406201381215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109173284284e1" y3="1.482868064519e1" z3="-1.022451834803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233319897271e1" y3="1.556565127880e1" z3="3.914983175014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472752269773e1" y3="1.277560884741e1" z3="1.810482190439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352617386349e1" y3="1.346709154233e1" z3="2.804622831848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352062535506e1" y3="1.490406283901e1" z3="2.357947571586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476957711793e1" y3="1.563435488627e1" z3="3.094663800792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724901598517e1" y3="1.278170244238e1" z3="-8.862430697039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596008156773e1" y3="1.352956892528e1" z3="-2.122372284787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599464388103e1" y3="1.494506750947e1" z3="3.234045358408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721833733484e1" y3="1.562596908786e1" z3="3.792041992890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968066264974e1" y3="1.278725118298e1" z3="2.326791847538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847562598276e1" y3="1.350834730318e1" z3="2.086003624055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846117189385e1" y3="1.490470408738e1" z3="2.974899043873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969051799514e1" y3="1.561359546996e1" z3="2.428648818096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.685946813419e-4" y3="1.710102108885e1" z3="-1.215762433502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231325420559e0" y3="1.776855294219e1" z3="2.853875450052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215360434112e0" y3="1.918089086020e1" z3="3.137863625644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.199676818467e-2" y3="1.987393406093e1" z3="2.221795288685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472871781503e0" y3="1.702687272020e1" z3="2.282137315039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266831657568e0" y3="1.776981355615e1" z3="1.543852777239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264151704815e0" y3="1.915311428978e1" z3="2.490899089814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503793163560e0" y3="1.986652508253e1" z3="2.626528224702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902000632804e0" y3="1.700514583713e1" z3="3.177902684160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703254675100e0" y3="1.773026155511e1" z3="3.589136326291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718049934496e0" y3="1.915858500192e1" z3="3.125360491645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945490957023e0" y3="1.987788637680e1" z3="2.048324905308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398101392998e0" y3="1.697838076638e1" z3="-8.323333486272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121470388488e0" y3="1.773077268106e1" z3="-9.778882902311e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162497145203e0" y3="1.917638651014e1" z3="1.647417270301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383026268683e0" y3="1.985267190964e1" z3="9.483378835279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848596530670e0" y3="1.703064058659e1" z3="6.312238560219e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642226134552e0" y3="1.773312657541e1" z3="7.680888417805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630417241830e0" y3="1.913117729482e1" z3="9.594405297390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861331976092e0" y3="1.983373644684e1" z3="1.195700399797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230434570621e1" y3="1.698526125080e1" z3="-2.879812833162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105983629437e1" y3="1.771911510465e1" z3="-5.388886458537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108303008189e1" y3="1.912175306092e1" z3="7.019842898155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231461464689e1" y3="1.984845086498e1" z3="1.044764504774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479139887198e1" y3="1.703140893212e1" z3="2.314463420991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358926304821e1" y3="1.774132326936e1" z3="-1.837756115597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354619233688e1" y3="1.917989112726e1" z3="3.798270594035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475760825651e1" y3="1.987752212386e1" z3="3.383255911434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722552595513e1" y3="1.704451614149e1" z3="4.379931410627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599897491912e1" y3="1.774812456796e1" z3="3.286981638355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600530605401e1" y3="1.916301861190e1" z3="1.289053898033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721752501046e1" y3="1.984116572911e1" z3="8.181214069120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968630050240e1" y3="1.705059623867e1" z3="3.450798746513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845411700889e1" y3="1.775905591638e1" z3="4.300278236632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844737726446e1" y3="1.916991240753e1" z3="3.001581848763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967465201064e1" y3="1.988997183461e1" z3="2.381442119126e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.294667017074e-1" y3="1.652840895159e1" z3="-1.476772771918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680154548546e0" y3="1.730326997363e1" z3="-1.306461499224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305036552891e1" y3="1.734456886458e1" z3="-1.485004680728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392212880903e0" y3="1.413074646890e1" z3="-1.579149437389e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041958598503e1" y3="1.509815439627e1" z3="-1.393550479948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659169683782e1" y3="1.323561378602e1" z3="-1.306388942581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.153980393334e0" y3="9.768651791117e0" z3="-1.356296910241e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903750458281e0" y3="8.880724990746e0" z3="-1.576197798867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351503640054e1" y3="9.891408869731e0" z3="-1.477497825890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110609565262e0" y3="8.740539405193e0" z3="-1.548305575888e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043449712388e1" y3="8.714566817819e0" z3="-1.479657993513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788437907842e1" y3="6.766048205288e0" z3="-1.295794597492e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765612443814e0" y3="2.620721553255e0" z3="-1.565423127637e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506414203112e0" y3="2.635953194483e0" z3="-1.519207632116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394482061589e1" y3="2.633927711822e0" z3="-1.346236809558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288781300724e0" y3="1.484295670397e0" z3="-1.429865129408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.770928862445e0" y3="1.523639302544e0" z3="-1.401917054853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658675156358e1" y3="2.496577459656e-1" z3="-1.602017976524e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0128,-.0149,.0275;-1.1883,.6953,-.0896;-1.1524,2.1415,-.3443;.0332,2.8918,.0591;2.5156,-.0054,.0703;1.2711,.6821,-.2257;1.2778,2.1937,-.1447;2.5156,2.8708,.1696;4.9513,.0176,.0329;3.7092,.721,-.0069;3.6862,2.144,.0026;4.9058,2.8915,-.2093;7.3775,-.0143,-.0529;6.181,.6889,-.132;6.2094,2.1413,-.3628;7.4016,2.8735,.0289;9.882,-.0167,.1036;8.65,.6855,-.229;8.661,2.1878,-.0875;9.8647,2.8529,.3757;12.3043,-.0108,.2128;11.0674,.7005,.2211;11.066,2.1388,.3646;12.2769,2.861,.4077;14.7217,.0163,-.045;13.5191,.6934,.1055;13.4725,2.1508,-.0477;14.744,2.9032,-.1274;17.2471,-.0291,-.3385;15.9401,.7392,-.4034;15.9944,2.1686,-.1448;17.1945,2.8366,-.0757;19.6968,.0247,.0149;18.4704,.7402,-.1389;18.4274,2.1169,-.1589;19.6612,2.8795,-.2963;.015,4.2451,.3273;-1.2348,4.9572,.3431;-1.2307,6.3828,.506;-.0013,7.0938,.5543;2.496,4.2749,.379;1.2552,4.9784,.4677;1.244,6.3771,.5364;2.4777,7.1104,.4038;4.9359,4.2848,.2038;3.721,4.9789,.3874;3.7314,6.4017,.3358;4.9275,7.0693,.0786;7.3884,4.2374,.2521;6.1518,4.9608,.2443;6.1654,6.3821,.1697;7.3916,7.049,.075;9.8445,4.2548,.5463;8.6138,4.9548,.4325;8.6109,6.3603,.3052;9.8514,7.0504,.2715;12.2971,4.2557,.5534;11.0727,4.9704,.6351;11.0572,6.3914,.504;12.3042,7.1185,.4158;14.7555,4.3048,.2671;13.546,4.9843,.4804;13.5421,6.3985,.4951;14.7699,7.0985,.3548;17.2206,4.2685,.0652;15.9859,4.9879,.2018;15.9755,6.3882,.2398;17.1865,7.1258,-.0707;19.6787,4.2728,.1281;18.4371,4.9377,.1443;18.4834,6.3825,-.0208;19.6874,7.1059,.3513;-.0274,8.4924,.3988;-1.2277,9.2216,.3743;-1.2287,10.655,.2528;-.0212,11.3763,.059;2.4546,8.4748,.2037;1.2009,9.1666,.0108;1.2198,10.6401,-.1996;2.4897,11.3572,.0048;4.8994,8.4613,-.3613;3.6335,9.2075,-.2418;3.6869,10.6549,-.0074;4.9139,11.3378,.1473;7.4166,8.4746,-.2429;6.1578,9.2392,-.3912;6.1522,10.6478,.0265;7.3618,11.3159,.2013;9.8385,8.4511,-.1547;8.6232,9.2206,.0437;8.612,10.5926,.1389;9.8568,11.3114,.1675;12.3214,8.4508,.0486;11.1104,9.1938,-.2854;11.0809,10.6414,-.0182;12.2833,11.3448,.0608;14.7935,8.4945,.0867;13.5539,9.1247,-.2563;13.5336,10.691,-.2842;14.7717,11.3789,-.0076;17.2126,8.5573,.1758;15.9846,9.2366,.0719;15.9865,10.6652,.0104;17.2227,11.3396,.1082;19.6611,8.5122,.3752;18.4238,9.23,.2941;18.426,10.6554,.2799;19.6702,11.3632,.2744;-.0082,12.7556,-.031;-1.2078,13.4975,.1073;-1.2276,14.9044,.0301;-.0186,15.6363,-.3436;2.4926,12.753,.0712;1.259,13.4448,-.2892;1.2795,14.9213,-.3652;2.4888,15.626,.0719;4.9112,12.7505,.3181;3.6891,13.4654,.2276;3.6815,14.9028,.2426;4.9126,15.6019,.3476;7.3737,12.7385,.3614;6.1481,13.4544,.3998;6.1521,14.8746,.3778;7.3797,15.5506,.2561;9.8476,12.7231,.2507;8.6011,13.443,.3095;8.5837,14.8464,.2174;9.8042,15.5711,-.1668;12.2931,12.7381,.2734;11.0657,13.415,.2406;11.0917,14.8287,-.1022;12.3332,15.5657,.0391;14.7275,12.7756,.181;13.5262,13.4671,.2805;13.5206,14.9041,.2358;14.7696,15.6344,.3095;17.249,12.7817,-.0886;15.9601,13.5296,-.0212;15.9946,14.9451,.3234;17.2183,15.626,.3792;19.6807,12.7873,.2327;18.4756,13.5083,.2086;18.4612,14.9047,.2975;19.6905,15.6136,.2429;-.001,17.101,-.1216;-1.2313,17.7686,.2854;-1.2154,19.1809,.3138;.022,19.8739,.2222;2.4729,17.0269,.2282;1.2668,17.7698,.1544;1.2642,19.1531,.2491;2.5038,19.8665,.2627;4.902,17.0051,.3178;3.7033,17.7303,.3589;3.718,19.1586,.3125;4.9455,19.8779,.2048;7.3981,16.9784,-.0832;6.1215,17.7308,-.0098;6.1625,19.1764,.1647;7.383,19.8527,.0948;9.8486,17.0306,.0063;8.6422,17.7331,.0768;8.6304,19.1312,.0959;9.8613,19.8337,.1196;12.3043,16.9853,-.288;11.0598,17.7191,-.0539;11.083,19.1218,.0702;12.3146,19.8485,.1045;14.7914,17.0314,.2314;13.5893,17.7413,-.1838;13.5462,19.1799,.038;14.7576,19.8775,.0338;17.2255,17.0445,.438;15.999,17.7481,.3287;16.0053,19.163,.1289;17.2175,19.8412,.0818;19.6863,17.0506,.3451;18.4541,17.7591,.43;18.4474,19.1699,.3002;19.6747,19.89,.2381;-.1295,16.5284,-1.4768;6.6802,17.3033,-1.3065;13.0504,17.3446,-1.485;1.3922,14.1307,-1.5791;10.4196,15.0982,-1.3936;16.5917,13.2356,-1.3064;1.154,9.7687,-1.3563;6.9038,8.8807,-1.5762;13.515,9.8914,-1.4775;4.1106,8.7405,-1.5483;10.4345,8.7146,-1.4797;17.8844,6.766,-1.2958;-1.7656,2.6207,-1.5654;5.5064,2.636,-1.5192;13.9448,2.6339,-1.3462;1.2888,1.4843,-1.4299;8.7709,1.5236,-1.4019;16.5868,.2497,-1.602;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="146">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.284420116941e-2" y3="-1.491596027905e-2" z3="2.750610158210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188286093453e0" y3="6.952850928270e-1" z3="-8.958400258830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152356991042e0" y3="2.141545790527e0" z3="-3.443487487250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.318328723693e-2" y3="2.891784980958e0" z3="5.908734552764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515588602454e0" y3="-5.433558043504e-3" z3="7.031801999487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271097391161e0" y3="6.821384755480e-1" z3="-2.257272735571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277775810613e0" y3="2.193719579302e0" z3="-1.447021621097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515625882840e0" y3="2.870804479137e0" z3="1.696432256236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951289518298e0" y3="1.759658871281e-2" z3="3.292702950801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709168714232e0" y3="7.210186597155e-1" z3="-6.936782157237e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686228685035e0" y3="2.144027926182e0" z3="2.619252010761e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905822149219e0" y3="2.891504994554e0" z3="-2.093091994465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377518698892e0" y3="-1.426533441070e-2" z3="-5.292031700007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180956108278e0" y3="6.888629938233e-1" z3="-1.320233545672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.209422154309e0" y3="2.141310041620e0" z3="-3.628200067601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401632852871e0" y3="2.873540595047e0" z3="2.885015076172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881987026138e0" y3="-1.669011979254e-2" z3="1.036218782051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649972726946e0" y3="6.855244695175e-1" z3="-2.289593704560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660955564922e0" y3="2.187811543248e0" z3="-8.751091917063e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864690332750e0" y3="2.852853458754e0" z3="3.757128288628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433368992e1" y3="-1.076574129777e-2" z3="2.127931858635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106737718872e1" y3="7.004564847998e-1" z3="2.211156362520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106597378711e1" y3="2.138765873826e0" z3="3.646420830026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227691254210e1" y3="2.861024653944e0" z3="4.077277976316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472168261325e1" y3="1.625763468263e-2" z3="-4.495364335558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351912263496e1" y3="6.933501816422e-1" z3="1.054915085563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347254773731e1" y3="2.150806483220e0" z3="-4.774979905913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474401621577e1" y3="2.903235457779e0" z3="-1.273756002654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724713201321e1" y3="-2.914418135373e-2" z3="-3.385236574286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594012159360e1" y3="7.392244459747e-1" z3="-4.034167237820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599439542885e1" y3="2.168603113594e0" z3="-1.447696743165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719446949143e1" y3="2.836603231305e0" z3="-7.565835234222e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969679826733e1" y3="2.467775491580e-2" z3="1.494261662586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847035091493e1" y3="7.401995564668e-1" z3="-1.388831104628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842744715425e1" y3="2.116904729878e0" z3="-1.589387856385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966115839414e1" y3="2.879455461391e0" z3="-2.963459396027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.495938242463e-2" y3="4.245141120743e0" z3="3.273256467778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234824346936e0" y3="4.957248880192e0" z3="3.430707911416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230739752740e0" y3="6.382831356270e0" z3="5.059794718079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.319290907909e-3" y3="7.093793795705e0" z3="5.542651910378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495986649686e0" y3="4.274863729808e0" z3="3.790449287434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255206706080e0" y3="4.978383734101e0" z3="4.677227204749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243959390536e0" y3="6.377127099942e0" z3="5.363868965377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477653398692e0" y3="7.110429727145e0" z3="4.037748684701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935929052459e0" y3="4.284772981418e0" z3="2.037809205530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720990618169e0" y3="4.978903271712e0" z3="3.873607805701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731377485664e0" y3="6.401674756636e0" z3="3.357824206578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927465086771e0" y3="7.069338312227e0" z3="7.861608526617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388425870418e0" y3="4.237423461529e0" z3="2.521001456898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151782328227e0" y3="4.960788877099e0" z3="2.442870722176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165360393655e0" y3="6.382085465210e0" z3="1.697042439794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391570421062e0" y3="7.049021588181e0" z3="7.495913777487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844471303225e0" y3="4.254754178349e0" z3="5.462552194183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613813022207e0" y3="4.954821462853e0" z3="4.325485013592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610903438616e0" y3="6.360311035199e0" z3="3.051854867527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851373866587e0" y3="7.050397844167e0" z3="2.714638261832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229705090963e1" y3="4.255731920584e0" z3="5.534426085698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107273871840e1" y3="4.970359922197e0" z3="6.351478622935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105715403316e1" y3="6.391372854454e0" z3="5.040371809909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230419842907e1" y3="7.118450506180e0" z3="4.158172581316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475548037141e1" y3="4.304755262629e0" z3="2.670748507921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354595959631e1" y3="4.984328838525e0" z3="4.804354866757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354205205179e1" y3="6.398512584599e0" z3="4.951144167626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476994602213e1" y3="7.098529027403e0" z3="3.548114955935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722063058395e1" y3="4.268495638268e0" z3="6.516201792265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598594265505e1" y3="4.987941856809e0" z3="2.018340817119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597549464428e1" y3="6.388162529297e0" z3="2.398022119983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718648053127e1" y3="7.125848832619e0" z3="-7.073333123762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967865329327e1" y3="4.272812752492e0" z3="1.281207134204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843706298043e1" y3="4.937728421404e0" z3="1.443099955178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848335777203e1" y3="6.382537053135e0" z3="-2.075941377644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968736902721e1" y3="7.105854023412e0" z3="3.513044790742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.742058117936e-2" y3="8.492396452057e0" z3="3.988089403337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227668714135e0" y3="9.221566578473e0" z3="3.742815903729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228674039156e0" y3="1.065497838521e1" z3="2.528184849646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.119366674383e-2" y3="1.137631316789e1" z3="5.897676320640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454623043682e0" y3="8.474828595218e0" z3="2.037004591350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200882703696e0" y3="9.166585751273e0" z3="1.080277765811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219769610518e0" y3="1.064014763508e1" z3="-1.995663547018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489734284222e0" y3="1.135723593339e1" z3="4.772504784845e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899353592123e0" y3="8.461324734906e0" z3="-3.612663849053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633491109256e0" y3="9.207464076460e0" z3="-2.418214147952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686937202571e0" y3="1.065490819519e1" z3="-7.393588511519e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913889844716e0" y3="1.133775213015e1" z3="1.473240678607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416615611276e0" y3="8.474617922030e0" z3="-2.429377855915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157847229675e0" y3="9.239161182753e0" z3="-3.911609086807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152183968520e0" y3="1.064784695380e1" z3="2.654289020439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361763521574e0" y3="1.131585664475e1" z3="2.012563126749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838511537462e0" y3="8.451093287634e0" z3="-1.547068006718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.623150966939e0" y3="9.220641247335e0" z3="4.366515277719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611980995691e0" y3="1.059258944243e1" z3="1.388541172804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856793219253e0" y3="1.131141808338e1" z3="1.674722951071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232144425648e1" y3="8.450811550169e0" z3="4.855835422301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111037966071e1" y3="9.193766334839e0" z3="-2.853569044578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108086562670e1" y3="1.064138208722e1" z3="-1.821716011524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228327748623e1" y3="1.134481819484e1" z3="6.084626382849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479348716497e1" y3="8.494489023087e0" z3="8.669818039631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355391155350e1" y3="9.124742695443e0" z3="-2.562564406697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353361845047e1" y3="1.069097718389e1" z3="-2.841705136874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477168648082e1" y3="1.137888398605e1" z3="-7.577696809907e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721258219461e1" y3="8.557328594711e0" z3="1.758077143816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598460343983e1" y3="9.236600236758e0" z3="7.191614386655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598648884557e1" y3="1.066523703880e1" z3="1.040026583489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722269774346e1" y3="1.133964544605e1" z3="1.082258864947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966108105942e1" y3="8.512176420577e0" z3="3.751832388067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842379972824e1" y3="9.229968652255e0" z3="2.940959147598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842596423840e1" y3="1.065539786181e1" z3="2.799407272538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967020497065e1" y3="1.136323596085e1" z3="2.744046863064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.249340493094e-3" y3="1.275556299638e1" z3="-3.099387589878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207811738637e0" y3="1.349751320303e1" z3="1.073145713177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227582313392e0" y3="1.490436380825e1" z3="3.014243117701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.859308108835e-2" y3="1.563634976343e1" z3="-3.435941307779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492627451422e0" y3="1.275299811903e1" z3="7.115526575681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258972675612e0" y3="1.344477684876e1" z3="-2.891652259480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279454550034e0" y3="1.492129139850e1" z3="-3.652101628583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488786967354e0" y3="1.562595394886e1" z3="7.187856364091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911206989818e0" y3="1.275052904150e1" z3="3.181086085712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689133701649e0" y3="1.346541102761e1" z3="2.276316653132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681476472531e0" y3="1.490280269494e1" z3="2.426380454859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912568388085e0" y3="1.560188348890e1" z3="3.476486602225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373663598421e0" y3="1.273852250608e1" z3="3.614101518560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148130264662e0" y3="1.345437069572e1" z3="3.997815006985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152141965505e0" y3="1.487460163508e1" z3="3.778424906309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379749278098e0" y3="1.555062760698e1" z3="2.560597883832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847587204386e0" y3="1.272311470599e1" z3="2.506799923930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601057066266e0" y3="1.344301234048e1" z3="3.094845168964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583693304952e0" y3="1.484644994812e1" z3="2.173580685165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804177144803e0" y3="1.557114950060e1" z3="-1.668272654307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229311263628e1" y3="1.273806098039e1" z3="2.734240567085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106572550548e1" y3="1.341495500059e1" z3="2.406201381215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109173284284e1" y3="1.482868064519e1" z3="-1.022451834803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233319897271e1" y3="1.556565127880e1" z3="3.914983175014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472752269773e1" y3="1.277560884741e1" z3="1.810482190439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352617386349e1" y3="1.346709154233e1" z3="2.804622831848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352062535506e1" y3="1.490406283901e1" z3="2.357947571586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476957711793e1" y3="1.563435488627e1" z3="3.094663800792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724901598517e1" y3="1.278170244238e1" z3="-8.862430697039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596008156773e1" y3="1.352956892528e1" z3="-2.122372284787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599464388103e1" y3="1.494506750947e1" z3="3.234045358408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721833733484e1" y3="1.562596908786e1" z3="3.792041992890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968066264974e1" y3="1.278725118298e1" z3="2.326791847538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847562598276e1" y3="1.350834730318e1" z3="2.086003624055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846117189385e1" y3="1.490470408738e1" z3="2.974899043873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969051799514e1" y3="1.561359546996e1" z3="2.428648818096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.685946813419e-4" y3="1.710102108885e1" z3="-1.215762433502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231325420559e0" y3="1.776855294219e1" z3="2.853875450052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215360434112e0" y3="1.918089086020e1" z3="3.137863625644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.199676818467e-2" y3="1.987393406093e1" z3="2.221795288685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472871781503e0" y3="1.702687272020e1" z3="2.282137315039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266831657568e0" y3="1.776981355615e1" z3="1.543852777239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264151704815e0" y3="1.915311428978e1" z3="2.490899089814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503793163560e0" y3="1.986652508253e1" z3="2.626528224702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902000632804e0" y3="1.700514583713e1" z3="3.177902684160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703254675100e0" y3="1.773026155511e1" z3="3.589136326291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718049934496e0" y3="1.915858500192e1" z3="3.125360491645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945490957023e0" y3="1.987788637680e1" z3="2.048324905308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398101392998e0" y3="1.697838076638e1" z3="-8.323333486272e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121470388488e0" y3="1.773077268106e1" z3="-9.778882902311e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162497145203e0" y3="1.917638651014e1" z3="1.647417270301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383026268683e0" y3="1.985267190964e1" z3="9.483378835279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848596530670e0" y3="1.703064058659e1" z3="6.312238560219e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642226134552e0" y3="1.773312657541e1" z3="7.680888417805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630417241830e0" y3="1.913117729482e1" z3="9.594405297390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861331976092e0" y3="1.983373644684e1" z3="1.195700399797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230434570621e1" y3="1.698526125080e1" z3="-2.879812833162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105983629437e1" y3="1.771911510465e1" z3="-5.388886458537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108303008189e1" y3="1.912175306092e1" z3="7.019842898155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231461464689e1" y3="1.984845086498e1" z3="1.044764504774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479139887198e1" y3="1.703140893212e1" z3="2.314463420991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358926304821e1" y3="1.774132326936e1" z3="-1.837756115597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354619233688e1" y3="1.917989112726e1" z3="3.798270594035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475760825651e1" y3="1.987752212386e1" z3="3.383255911434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722552595513e1" y3="1.704451614149e1" z3="4.379931410627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599897491912e1" y3="1.774812456796e1" z3="3.286981638355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600530605401e1" y3="1.916301861190e1" z3="1.289053898033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721752501046e1" y3="1.984116572911e1" z3="8.181214069120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968630050240e1" y3="1.705059623867e1" z3="3.450798746513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845411700889e1" y3="1.775905591638e1" z3="4.300278236632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844737726446e1" y3="1.916991240753e1" z3="3.001581848763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967465201064e1" y3="1.988997183461e1" z3="2.381442119126e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.294667017074e-1" y3="1.652840895159e1" z3="-1.476772771918e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680154548546e0" y3="1.730326997363e1" z3="-1.306461499224e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.305036552891e1" y3="1.734456886458e1" z3="-1.485004680728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.392212880903e0" y3="1.413074646890e1" z3="-1.579149437389e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.041958598503e1" y3="1.509815439627e1" z3="-1.393550479948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659169683782e1" y3="1.323561378602e1" z3="-1.306388942581e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.153980393334e0" y3="9.768651791117e0" z3="-1.356296910241e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903750458281e0" y3="8.880724990746e0" z3="-1.576197798867e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351503640054e1" y3="9.891408869731e0" z3="-1.477497825890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.110609565262e0" y3="8.740539405193e0" z3="-1.548305575888e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043449712388e1" y3="8.714566817819e0" z3="-1.479657993513e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788437907842e1" y3="6.766048205288e0" z3="-1.295794597492e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765612443814e0" y3="2.620721553255e0" z3="-1.565423127637e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.506414203112e0" y3="2.635953194483e0" z3="-1.519207632116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394482061589e1" y3="2.633927711822e0" z3="-1.346236809558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.288781300724e0" y3="1.484295670397e0" z3="-1.429865129408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.770928862445e0" y3="1.523639302544e0" z3="-1.401917054853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658675156358e1" y3="2.496577459656e-1" z3="-1.602017976524e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0128,-.0149,.0275;-1.1883,.6953,-.0896;-1.1524,2.1415,-.3443;.0332,2.8918,.0591;2.5156,-.0054,.0703;1.2711,.6821,-.2257;1.2778,2.1937,-.1447;2.5156,2.8708,.1696;4.9513,.0176,.0329;3.7092,.721,-.0069;3.6862,2.144,.0026;4.9058,2.8915,-.2093;7.3775,-.0143,-.0529;6.181,.6889,-.132;6.2094,2.1413,-.3628;7.4016,2.8735,.0289;9.882,-.0167,.1036;8.65,.6855,-.229;8.661,2.1878,-.0875;9.8647,2.8529,.3757;12.3043,-.0108,.2128;11.0674,.7005,.2211;11.066,2.1388,.3646;12.2769,2.861,.4077;14.7217,.0163,-.045;13.5191,.6934,.1055;13.4725,2.1508,-.0477;14.744,2.9032,-.1274;17.2471,-.0291,-.3385;15.9401,.7392,-.4034;15.9944,2.1686,-.1448;17.1945,2.8366,-.0757;19.6968,.0247,.0149;18.4704,.7402,-.1389;18.4274,2.1169,-.1589;19.6612,2.8795,-.2963;.015,4.2451,.3273;-1.2348,4.9572,.3431;-1.2307,6.3828,.506;-.0013,7.0938,.5543;2.496,4.2749,.379;1.2552,4.9784,.4677;1.244,6.3771,.5364;2.4777,7.1104,.4038;4.9359,4.2848,.2038;3.721,4.9789,.3874;3.7314,6.4017,.3358;4.9275,7.0693,.0786;7.3884,4.2374,.2521;6.1518,4.9608,.2443;6.1654,6.3821,.1697;7.3916,7.049,.075;9.8445,4.2548,.5463;8.6138,4.9548,.4325;8.6109,6.3603,.3052;9.8514,7.0504,.2715;12.2971,4.2557,.5534;11.0727,4.9704,.6351;11.0572,6.3914,.504;12.3042,7.1185,.4158;14.7555,4.3048,.2671;13.546,4.9843,.4804;13.5421,6.3985,.4951;14.7699,7.0985,.3548;17.2206,4.2685,.0652;15.9859,4.9879,.2018;15.9755,6.3882,.2398;17.1865,7.1258,-.0707;19.6787,4.2728,.1281;18.4371,4.9377,.1443;18.4834,6.3825,-.0208;19.6874,7.1059,.3513;-.0274,8.4924,.3988;-1.2277,9.2216,.3743;-1.2287,10.655,.2528;-.0212,11.3763,.059;2.4546,8.4748,.2037;1.2009,9.1666,.0108;1.2198,10.6401,-.1996;2.4897,11.3572,.0048;4.8994,8.4613,-.3613;3.6335,9.2075,-.2418;3.6869,10.6549,-.0074;4.9139,11.3378,.1473;7.4166,8.4746,-.2429;6.1578,9.2392,-.3912;6.1522,10.6478,.0265;7.3618,11.3159,.2013;9.8385,8.4511,-.1547;8.6232,9.2206,.0437;8.612,10.5926,.1389;9.8568,11.3114,.1675;12.3214,8.4508,.0486;11.1104,9.1938,-.2854;11.0809,10.6414,-.0182;12.2833,11.3448,.0608;14.7935,8.4945,.0867;13.5539,9.1247,-.2563;13.5336,10.691,-.2842;14.7717,11.3789,-.0076;17.2126,8.5573,.1758;15.9846,9.2366,.0719;15.9865,10.6652,.0104;17.2227,11.3396,.1082;19.6611,8.5122,.3752;18.4238,9.23,.2941;18.426,10.6554,.2799;19.6702,11.3632,.2744;-.0082,12.7556,-.031;-1.2078,13.4975,.1073;-1.2276,14.9044,.0301;-.0186,15.6363,-.3436;2.4926,12.753,.0712;1.259,13.4448,-.2892;1.2795,14.9213,-.3652;2.4888,15.626,.0719;4.9112,12.7505,.3181;3.6891,13.4654,.2276;3.6815,14.9028,.2426;4.9126,15.6019,.3476;7.3737,12.7385,.3614;6.1481,13.4544,.3998;6.1521,14.8746,.3778;7.3797,15.5506,.2561;9.8476,12.7231,.2507;8.6011,13.443,.3095;8.5837,14.8464,.2174;9.8042,15.5711,-.1668;12.2931,12.7381,.2734;11.0657,13.415,.2406;11.0917,14.8287,-.1022;12.3332,15.5657,.0391;14.7275,12.7756,.181;13.5262,13.4671,.2805;13.5206,14.9041,.2358;14.7696,15.6344,.3095;17.249,12.7817,-.0886;15.9601,13.5296,-.0212;15.9946,14.9451,.3234;17.2183,15.626,.3792;19.6807,12.7873,.2327;18.4756,13.5083,.2086;18.4612,14.9047,.2975;19.6905,15.6136,.2429;-.001,17.101,-.1216;-1.2313,17.7686,.2854;-1.2154,19.1809,.3138;.022,19.8739,.2222;2.4729,17.0269,.2282;1.2668,17.7698,.1544;1.2642,19.1531,.2491;2.5038,19.8665,.2627;4.902,17.0051,.3178;3.7033,17.7303,.3589;3.718,19.1586,.3125;4.9455,19.8779,.2048;7.3981,16.9784,-.0832;6.1215,17.7308,-.0098;6.1625,19.1764,.1647;7.383,19.8527,.0948;9.8486,17.0306,.0063;8.6422,17.7331,.0768;8.6304,19.1312,.0959;9.8613,19.8337,.1196;12.3043,16.9853,-.288;11.0598,17.7191,-.0539;11.083,19.1218,.0702;12.3146,19.8485,.1045;14.7914,17.0314,.2314;13.5893,17.7413,-.1838;13.5462,19.1799,.038;14.7576,19.8775,.0338;17.2255,17.0445,.438;15.999,17.7481,.3287;16.0053,19.163,.1289;17.2175,19.8412,.0818;19.6863,17.0506,.3451;18.4541,17.7591,.43;18.4474,19.1699,.3002;19.6747,19.89,.2381;-.1295,16.5284,-1.4768;6.6802,17.3033,-1.3065;13.0504,17.3446,-1.485;1.3922,14.1307,-1.5791;10.4196,15.0982,-1.3936;16.5917,13.2356,-1.3064;1.154,9.7687,-1.3563;6.9038,8.8807,-1.5762;13.515,9.8914,-1.4775;4.1106,8.7405,-1.5483;10.4345,8.7146,-1.4797;17.8844,6.766,-1.2958;-1.7656,2.6207,-1.5654;5.5064,2.636,-1.5192;13.9448,2.6339,-1.3462;1.2888,1.4843,-1.4299;8.7709,1.5236,-1.4019;16.5868,.2497,-1.602;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6022866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6848115</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281188</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6519297</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5927688</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0350554</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6006915</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6659077</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301713</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6005759</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6292899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0327754</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6005506</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6069658</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6004067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6009244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0308327</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6004169</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6003936</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0309534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6003409</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6002859</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0309750</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.600204</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-5.849660681053e-4 -1.689934011023e-2 1.022977293578e-2 2.327907425384e-2 -2.923319784158e-2 2.332565178311e-3 2.346132232868e-2 -6.349247664795e-3 7.801067236835e-3 -3.688673375525e-3 -3.233634134022e-2 -2.210554071025e-2 1.189854730084e-2 1.084189590235e-2 -1.073189930999e-2 -8.251770169741e-3 6.186372978896e-3 -1.245359551085e-2 -1.129582032899e-2 2.354688720439e-2 -9.867680559760e-3 3.393705686011e-2 -3.773756961656e-2 -1.852438092495e-2 -5.064367009583e-3 -1.223000648717e-2 9.031656655559e-3 1.462364891747e-2 -5.734424502761e-3 3.034038169018e-3 9.610180391211e-3 2.545895355582e-2 -2.303458721342e-2 -1.077394976341e-2 4.403897444187e-3 -9.756433768343e-4 4.254664519421e-2 -1.952367019696e-2 1.176184360699e-2 -2.599628118084e-2 3.797772189470e-3 8.202786074419e-3 2.538786560527e-2 3.831301436127e-2 1.745552247845e-2 -3.878465844394e-3 2.157031643928e-2 3.210661339803e-2 3.018719509388e-2 -6.355668500217e-3 
2.118895720574e-2 -3.135192233628e-2 -4.033431874676e-3 -6.879602142917e-3 2.232611342352e-2 1.779739264118e-2 -1.058354959892e-2 1.001135558237e-2 -2.076430976367e-3 -5.141294191727e-3 -3.272372689163e-3 5.870732093284e-3 1.324643291192e-2 9.569785571677e-3 4.509680367445e-2 1.312465149260e-2 -5.587352393649e-3 -2.056837156531e-2 -1.046009411830e-2 -9.970719167756e-3 1.405212191954e-2 -1.107964689909e-2 -1.802139096054e-2 -1.703083298466e-3 -1.212572837480e-3 -4.417886877551e-2 1.239818692522e-2 -5.751860180341e-3 -6.895661067173e-3 1.177971211907e-2 -1.619233044165e-2 -2.958119908568e-2 1.026614429755e-2 7.793077550610e-3 -2.198412743765e-2 3.131765261216e-2 4.474276889869e-3 2.735260343424e-2 -4.793368398506e-3 4.524758051500e-3 4.526199492214e-2 -9.799592137741e-3 -2.069358471279e-2 -1.235576123723e-2 6.452545497193e-3 1.259172021822e-2 -1.826985672775e-2 1.687879562844e-2 -2.084923110409e-2 -1.971966423595e-2 -4.781176766743e-2 -1.145435559719e-2 -2.747508927339e-3 9.114105726425e-3 9.368307489802e-3 
-1.098427048578e-2 -4.958328123088e-3 1.094242848320e-3 1.328488403797e-3 2.749346387900e-2 1.888010754079e-3 9.231923495789e-3 -2.992590709758e-2 1.009956031544e-2 -1.125549525913e-3 2.598023837957e-2 9.664480045026e-3 2.294754193327e-4 2.110955662741e-3 -1.362471276894e-2 4.921953232654e-3 -1.007161128389e-2 1.452715081799e-2 -6.419333212170e-3 -1.141522098919e-2 -2.102918257211e-2 -1.318122019849e-2 -2.764860756001e-2 -2.931231799540e-2 -1.829382229345e-2 3.799717330242e-2 8.177783590310e-3 -3.241628744510e-3 1.498790914815e-2 -2.359522624040e-2 2.924643330096e-2 -6.690595039117e-3 -9.398321518808e-3 1.832371048377e-2 -2.289639729343e-2 1.510591480225e-2 -3.950039634494e-3 5.540334929830e-4 2.569442658408e-2 -1.642183066014e-2 1.007122196158e-2 7.879719553664e-3 -6.012341759557e-3 -2.025708685216e-4 -1.757419941949e-2 1.437518827485e-2 -1.190482084437e-2 -4.976660201135e-3 -2.855826307109e-2 2.666876471241e-2 -1.348085684920e-3 2.678546029764e-2 1.529799692152e-2 1.188940095385e-2 8.000048710727e-3 
-3.454875540075e-2 5.264248842555e-3 -1.611414990676e-2 -9.164392160294e-4 5.199073984087e-3 1.907539551735e-4 -1.333290689261e-2 1.030255412329e-2 2.325119181664e-2 -1.455947230389e-3 -3.328385378742e-2 -1.435067929244e-2 -1.646768830017e-2 -7.873863668922e-3 -4.226207593642e-2 1.509278425337e-2 -3.365111825735e-2 8.745069566195e-3 -2.120786460484e-2 -1.202676847641e-2 3.157053327787e-2 2.146170375137e-2 -1.324155122414e-2 -3.663609640407e-2 -4.135201024048e-3 -1.501128303494e-2 6.668414347112e-3 -9.156087954825e-3 -3.155410978008e-3 2.083663423913e-3 2.932351324619e-3 1.968881086323e-2 -8.255793010354e-3 -5.117283896859e-3 -8.870909858754e-3 -6.685604468153e-3 -5.250833030271e-3 -1.277806530720e-2 2.076480315995e-2 -1.788250350483e-2 7.444876699754e-3 -2.154977082570e-2 -2.843236938682e-3 2.013901854929e-2 1.392679339696e-2 2.213286231734e-2 5.833234356488e-3 -3.048165013964e-2 -6.207686871245e-3 -1.307862714420e-2 2.387162757714e-2 -1.304163792001e-2 7.178028329249e-3 2.583781597460e-3 2.832490643540e-2 
2.009141858194e-2 2.338744654338e-3 -3.487497679608e-2 -3.235522830691e-3 3.414968036938e-2 1.497957769889e-2 -1.453610083523e-2 -5.244697422908e-2 -2.031769629911e-3 -4.472643818411e-3 -1.014914106293e-2 -8.324362357849e-3 -1.005699489905e-2 -1.349566718364e-2 -1.138352157198e-2 4.610740816281e-3 -1.104892127580e-2 1.968090605928e-2 1.770636263799e-3 3.721086116795e-3 -1.285127054615e-2 -9.326735956778e-3 1.209596049025e-3 1.036790693036e-2 -1.113948475586e-2 2.524965081951e-2 6.330263623659e-3 -1.443139321443e-2 -1.330923626837e-2 -2.057200411567e-3 -2.383459014566e-2 3.097398917613e-2 8.287324966874e-4 -4.536448843730e-4 -1.469596295172e-2 -4.593612164625e-3 -1.642391071494e-2 1.541230467909e-2 1.217362465885e-2 -2.240005585384e-3 -4.373511315377e-3 -3.418860172232e-3 8.238069993738e-3 -2.114943295721e-2 -1.901170357258e-2 -3.806874935370e-2 1.574093973428e-2 2.119677378935e-2 -2.572765066117e-2 4.239586601813e-3 1.528302093632e-2 2.088021767199e-2 -4.475407639738e-2 1.805957752523e-2 -1.524634276033e-3 
2.745657065744e-2 -3.644380041346e-2 -4.358108454355e-3 -1.139805557616e-2 4.244523223603e-3 -1.147876441136e-2 1.215657670094e-2 1.311758281087e-2 2.266342672067e-2 -2.121121816901e-3 -1.163998756348e-2 -4.088592538137e-3 9.751696318584e-3 3.248446274713e-2 -5.609703104743e-3 -2.687227580445e-2 9.157307421857e-3 -1.529796835332e-2 -1.537037701369e-2 -1.705151810069e-3 2.909800412828e-2 3.108670789520e-2 -1.377103767212e-2 1.817888444425e-2 2.362212924586e-2 -1.824200079229e-2 -1.822574845377e-2 1.407506269550e-2 7.648695660336e-3 -4.534897163630e-3 3.640370567646e-3 1.447824419114e-2 -2.889731428852e-3 8.560855705105e-3 5.003310699716e-3 2.627434555881e-2 -9.799412120576e-3 -1.264996453415e-2 9.876868168970e-4 2.333114249008e-2 -7.401272185429e-3 2.331422510372e-2 -3.876191270429e-2 7.068924077241e-3 -8.787240678547e-3 4.638176139528e-2 1.053968029989e-2 -6.391872550092e-3 -6.860567706054e-3 -5.958037172045e-3 6.082339705000e-3 2.678254457513e-2 7.755556791110e-3 2.644257364790e-3 6.479086935406e-3 
-9.431010662677e-3 1.364778377030e-2 4.919369497573e-3 -1.252183503484e-2 3.826115600587e-2 -4.795840037935e-2 1.619163227337e-2 1.457792612418e-2 2.907652467999e-2 2.584542112869e-2 2.458155969293e-2 2.089613802164e-2 -1.702997937657e-2 3.932410022605e-3 -5.340483695515e-3 2.171402835908e-2 -2.525291858254e-2 -6.316101775357e-3 1.796757408889e-2 -3.480590450303e-2 1.407543366696e-2 -1.252988499534e-2 2.650807897359e-2 1.002076717688e-2 -1.003090236095e-2 -1.998604025415e-2 9.784327118393e-3 -3.023187103141e-2 1.159735765527e-3 1.990434684017e-2 1.063933553553e-2 1.549659973530e-2 1.226259838958e-2 -3.232463491357e-4 -3.249211775890e-3 -1.972041073444e-2 -1.680249238653e-2 -1.327858717247e-2 -9.332932052461e-3 3.606465119836e-2 -2.545393306188e-2 -2.554853192776e-4 -3.599084060711e-3 -1.623207215098e-2 -3.124788774960e-2 -8.495868259600e-3 -1.655263464873e-2 3.622293128116e-3 -7.444673987917e-3 3.720481241039e-3 -1.952632557341e-2 -1.371292433900e-2 -1.080035420435e-3 -1.264600295444e-3 1.203987640782e-2 
-1.663823263478e-2 2.679313478740e-2 8.885421821589e-4 1.838206717316e-2 2.722285138057e-2 1.380814173882e-2 -2.377789405496e-3 -3.548085547089e-2 3.828150227774e-3 3.652247496936e-3 1.006574069314e-2 5.731560564025e-3 7.018205285246e-3 -2.583850905380e-4 1.634002563475e-3 1.166105462935e-2 -1.106022584106e-2 3.194121026717e-2 -1.839848053768e-2 -6.824488359926e-3 -2.815473032518e-3 -5.424577236584e-3 1.764376631958e-2 -3.824667203630e-2 8.070225584926e-3 -2.806555091646e-3 2.242388946253e-2 8.791386066190e-5 3.647283888352e-2 -8.116653118976e-3 3.627295879225e-3 2.085782049710e-2 -8.713916604514e-3 4.323088753941e-3 3.844702308476e-3 1.416901431646e-2 -1.141928910906e-2 4.728705682157e-3 -5.202960169348e-3 1.610776353217e-2 -2.328094281709e-2 -3.395633536880e-3 2.058548814164e-2 1.193390909260e-2 -1.012602062348e-2 1.561668444039e-2 -1.097825507399e-2 9.644632196582e-3 1.529167550797e-2 1.780275035154e-3 1.510642990602e-2 1.766811871025e-2 2.057567593654e-2 -1.084051101629e-2 1.406956723685e-2 
3.219208544893e-2 3.752607118314e-2 -4.120271917164e-4 -1.123036004000e-2 -2.466960509623e-2 2.219721047784e-2 -1.816013080338e-2 4.650623241039e-2 4.326607266599e-3 1.125403243739e-2 1.003960295890e-2 -1.630375190238e-3 -2.455111491411e-2 2.402960521462e-2 -4.222026567148e-3 -1.092398857396e-2 -1.666410603252e-2 4.038043590917e-3 2.144022630145e-2 1.424662414535e-2 -6.431776623992e-3 2.514310296144e-2 -1.791954469369e-2 4.738485517848e-3 -1.572800782397e-2 1.216182506316e-2 -5.771484519107e-3 -1.113032228145e-2 1.652261116838e-2 -1.797811359353e-2 -8.656431911530e-3 1.429041362713e-2 -2.386492323066e-3 1.434129601437e-2 -1.747397129128e-2 -7.174278890679e-3 -1.285421395105e-2 -4.282598546248e-2 -1.445529804764e-2 1.648405368957e-2 1.486238465318e-2 -6.583920616542e-3 1.274658445309e-2 1.333286833793e-2 7.274301664754e-3 1.131673432457e-2 2.092841769173e-2 2.030458121576e-2 1.657240096676e-2 -1.860951413836e-2 -1.638986171439e-2 -8.484064077737e-3 2.087633153836e-2 -6.456084686646e-3 -8.480348682635e-3 
-1.778754398065e-2 1.169287016679e-2 1.360000158814e-2 4.584358347765e-3 5.610345726307e-3 3.743688961203e-3 -1.573893681493e-2 3.554079889053e-2 -2.070070755540e-2 -1.366519985199e-2 2.773415031305e-2 -2.674271653250e-2 -1.516119688163e-2 8.579975428686e-3 2.861340325687e-2 -1.814684629017e-3 -7.647102464999e-3 -2.671635948929e-2 8.795929906429e-3 7.238802057321e-3 4.750785969349e-3 2.521685515187e-3 -7.518901282619e-3 -1.674804453358e-2 -3.090303510162e-2 2.064847917092e-2 -1.339977276075e-2 -2.709673065288e-2 -3.255280403895e-3 -2.439807120587e-2 -5.365410710423e-3 -2.386969803209e-2 2.791668587225e-2 -1.584767117573e-2 4.599686453982e-3 5.575742644745e-4 2.346674984185e-2 -2.628399705458e-2 -1.439379417039e-2 -1.520588538671e-2 -2.774830930756e-3 3.456903940191e-3 -5.215707970049e-3 -1.047003781218e-2 -2.622934183958e-2 -2.397921567239e-2 -2.481166681940e-2 1.021674245307e-2 2.357656286700e-2 -1.730032232899e-2 2.365564231073e-2 9.525775571765e-3 2.454746969685e-3 -2.135773845997e-2 -1.219171849226e-2 
3.759963664710e-2 -1.855433620838e-2 -9.815801629416e-3 -1.612408329871e-2 -1.600119979850e-2 2.527420649105e-2 2.069218634158e-2 -4.994356123510e-4 1.495938878308e-2 -8.678672793409e-3 8.659583592044e-3 7.564506458763e-3 -1.182786907200e-2 -4.986651086793e-3 3.632379029397e-3 2.928692379750e-2 -6.332008178273e-3 -3.771326431880e-2 6.227341937647e-3 2.849259778621e-2 -5.528583592510e-3 5.298601469144e-3 -1.928783098335e-2 5.386856272590e-3 4.228995138191e-2 -1.610939353765e-3 6.870581628111e-3 1.048697417975e-3 -4.758455459964e-3 1.899760327326e-2 -5.990746430610e-3 -1.570192826608e-2 6.215445771912e-3 -5.476394059172e-3 1.499673622063e-2 -9.944078385228e-3 -8.688861247071e-4 5.929700273306e-3 -1.582451201883e-2 8.207440231828e-4 9.361462474039e-3 -2.953872692637e-2 -1.981797614140e-3 -1.014315190189e-2 -3.619828116345e-3 2.051343311171e-2 -9.199415238163e-3 1.059948730103e-2 1.176671119090e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">5.962134894586e-2 5.302669242735e-2 -3.134753097779e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.244697422908e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.761218059895e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.244697422908e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016614010639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953848824479e-1 5.087699773217e-1 4.632122470724e-1 7.537696864496e-1 4.553893003037e-1 5.022996301226e-1 1.856911228475e-1 4.882706267263e-1 4.904076961526e-2 3.218997718948e-2 5.891130362125e-3 3.100528555171e-2 4.569937462819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021950565598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019367656526e-1 5.041886563258e-1 4.681440562790e-1 7.625704072065e-1 4.576716298842e-1 4.736605896683e-1 1.831126547293e-1 5.082663238600e-1 4.629809032229e-2 2.656738639696e-2 5.604428374541e-3 3.511654935052e-2 4.881302754831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988498025774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892065919360e-1 5.862547224836e-1 3.924159507219e-1 5.771777680970e-1 4.016535241692e-1 5.365863937465e-1 3.061958223781e-1 5.100440329395e-1 4.931581037148e-2 6.445452147804e-2 6.288250245759e-2 5.647076826413e-2 5.583961673081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034275748640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152086702495e-1 4.991078241957e-1 4.691565673826e-1 7.547913697175e-1 4.935741815615e-1 4.949278026352e-1 1.935088622943e-1 4.547606578916e-1 4.809372402932e-2 2.873833517772e-2 1.218697467141e-2 2.551451397969e-2 4.470626485368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013499111132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946951363585e-1 5.092493318603e-1 4.524951071743e-1 7.588345750683e-1 4.593351867619e-1 5.046044564502e-1 1.866381520122e-1 4.869021158771e-1 4.774391801797e-2 3.112246905810e-2 6.059775145552e-3 2.925530089522e-2 4.656358645239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995562595679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986438271508e-1 5.820138393013e-1 3.982338141423e-1 5.944758634946e-1 3.969751675600e-1 4.915950309740e-1 2.926073229140e-1 5.559559348680e-1 5.688826557353e-2 5.719117501506e-2 5.915054663800e-2 6.203293510572e-2 4.979887294154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982840323527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970893479318e-1 5.846022576982e-1 3.984826057991e-1 5.807793366953e-1 3.874689656365e-1 5.014349670142e-1 2.869398239467e-1 5.640459796718e-1 5.292370013483e-2 4.917105045596e-2 6.559572682078e-2 6.442296020186e-2 4.988360152002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017905377131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904168522100e-1 5.106117101785e-1 4.580975924598e-1 7.610022425550e-1 4.617641938349e-1 4.965455946737e-1 1.904710887004e-1 4.851207258932e-1 4.770456215204e-2 3.176713281811e-2 6.970590721806e-3 3.050031847484e-2 4.693277245891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989086452869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796371553420e-1 5.179755848533e-1 4.556316653295e-1 7.509035859008e-1 4.337097520518e-1 4.972132257053e-1 1.810491044886e-1 5.104687033426e-1 4.714650403384e-2 3.083295059036e-2 3.783277722179e-3 3.407901068412e-2 4.665593282400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998286924321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756338732918e-1 5.206258959111e-1 4.430949315567e-1 7.521168978672e-1 4.522510154464e-1 5.042067724279e-1 1.800133011876e-1 5.024527985386e-1 4.667500486235e-2 3.508657926745e-2 3.345441993741e-3 3.423996102992e-2 4.854445093999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008358221465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949665100004e-1 5.100783468546e-1 4.291717922843e-1 7.453637307961e-1 4.736338468022e-1 5.157723099688e-1 1.901168042698e-1 4.834174557499e-1 4.640935106461e-2 3.486879754385e-2 6.974308965408e-3 2.848584515368e-2 4.909912201120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973989152677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930866363443e-1 5.840704065571e-1 4.056372361590e-1 5.669246014434e-1 3.866876643138e-1 5.405651711828e-1 2.984542968127e-1 5.210176592148e-1 4.908190068681e-2 5.732138842955e-2 6.919071444980e-2 5.154025816897e-2 5.041121891343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019580052435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982371432499e-1 5.062305779573e-1 4.620122479709e-1 7.690626470827e-1 4.524583695010e-1 4.990434775372e-1 1.793400474473e-1 4.914766624566e-1 4.834185719010e-2 3.190318367088e-2 4.189402229483e-3 3.046371540635e-2 4.682072073494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019382431610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995309685235e-1 5.057194979450e-1 4.664593494340e-1 7.580244773925e-1 4.608410449633e-1 4.745000572999e-1 1.845276591094e-1 5.078135162586e-1 4.525888103182e-2 2.713764125078e-2 5.226713648745e-3 3.561834201410e-2 4.872428273804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996657175720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920091116707e-1 5.828326606711e-1 3.946791081386e-1 5.970722891900e-1 4.067732864317e-1 5.331948208118e-1 3.027490983174e-1 4.983318348844e-1 5.100699127316e-2 6.295049839054e-2 5.814647291249e-2 5.933978050790e-2 5.757122252046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033659438066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152931850104e-1 4.986647599795e-1 4.666243835413e-1 7.577866174569e-1 4.777407998139e-1 4.966100320797e-1 1.949857512843e-1 4.656053696332e-1 4.790961394443e-2 2.983325873298e-2 1.069062689102e-2 2.572572579717e-2 4.618931390111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012512064863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948620443486e-1 5.100389539546e-1 4.533396429472e-1 7.544598947522e-1 4.663570684468e-1 5.062457917410e-1 1.848840713882e-1 4.810908293930e-1 4.737142591764e-2 3.303152886002e-2 5.772718989913e-3 2.844995989739e-2 4.660813422645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992433189522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957815683263e-1 5.836121123275e-1 3.881225431395e-1 6.016334590066e-1 3.963116958396e-1 4.977878342902e-1 2.912896921638e-1 5.531302406986e-1 5.847806709669e-2 5.916916945309e-2 5.620860944635e-2 6.056094883772e-2 5.034724889612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978167191861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955895108555e-1 5.847005230650e-1 4.095191330202e-1 5.628699691138e-1 3.932942174633e-1 4.983817184411e-1 2.967855952058e-1 5.574631357164e-1 5.098363794789e-2 4.639488906334e-2 6.933273886771e-2 6.444851796581e-2 4.840360513533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013167788335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914727829754e-1 5.104998413779e-1 4.628893333042e-1 7.478615018010e-1 4.676060644448e-1 4.960487279835e-1 1.978805658279e-1 4.774270560642e-1 4.759369569868e-2 3.060391935807e-2 8.494296074338e-3 2.910729500686e-2 4.568270841758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998105357069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792028334766e-1 5.182656332235e-1 4.483907727012e-1 7.607763265389e-1 4.440771874201e-1 5.057877036444e-1 1.742176045001e-1 5.033171797759e-1 4.799410044447e-2 3.233908581935e-2 2.021359789284e-3 3.480578782644e-2 4.690978190877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000101361349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834475876269e-1 5.159024179735e-1 4.462934940554e-1 7.550159910007e-1 4.517329618720e-1 4.977425946996e-1 1.797538515976e-1 5.047544603397e-1 4.549489707468e-2 3.316241505028e-2 3.365329764948e-3 3.476329425779e-2 4.867206603593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994181677524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794276944622e-1 5.190027201075e-1 4.400430494216e-1 7.480720192888e-1 4.484627597135e-1 5.033824943616e-1 1.809686209282e-1 5.076107074633e-1 4.542301825691e-2 3.291414328020e-2 3.212500120373e-3 3.556803789966e-2 5.009391221958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016855787040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950143469709e-1 5.098378302631e-1 4.547589583921e-1 7.555683192431e-1 4.901009251531e-1 5.002626922363e-1 1.877685256952e-1 4.637778607209e-1 4.662092562243e-2 3.182939699065e-2 8.301252519436e-3 2.679887111237e-2 4.621588212054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010824370524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965657590975e-1 5.087095580585e-1 4.509692590533e-1 7.391332402428e-1 4.705952050157e-1 5.024031358308e-1 1.941873379610e-1 4.854906955861e-1 4.674100202837e-2 3.412929741577e-2 7.138229840620e-3 2.754575618052e-2 4.721589421309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023926093837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983752803823e-1 5.056430330501e-1 4.646863966493e-1 7.748418837764e-1 4.545058163920e-1 4.785600221396e-1 1.775469334109e-1 5.075609974550e-1 4.664543865777e-2 2.660507536631e-2 4.718735109166e-3 3.508480721568e-2 4.915167423192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984575353170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930356755693e-1 5.881525247142e-1 3.840969953926e-1 5.628447308082e-1 4.232804802919e-1 5.443684615557e-1 2.982843112076e-1 5.086076511705e-1 4.708513458873e-2 6.417503154343e-2 6.761003142854e-2 4.997798955548e-2 5.305633534366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973596644452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880673342934e-1 5.898986879403e-1 4.007820023222e-1 5.930395249841e-1 3.649337918005e-1 5.423406705308e-1 2.844917222026e-1 5.303100687229e-1 5.246491955405e-2 5.381466087489e-2 5.474761590504e-2 6.600432871213e-2 5.270131660879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982789928301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000245157934e-1 5.799214085734e-1 4.038234521779e-1 5.823360157856e-1 4.014927306592e-1 5.345539903234e-1 2.964154880581e-1 5.067033302846e-1 4.985794474010e-2 5.726036371269e-2 6.529695328575e-2 5.384313137040e-2 5.126060353612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992373266494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944124830204e-1 5.812441482617e-1 3.983653736450e-1 5.900578345321e-1 4.048247558056e-1 5.322039168413e-1 3.010657892109e-1 5.050659234775e-1 5.058131491432e-2 6.440772755487e-2 5.983549479192e-2 5.517172043888e-2 5.513678399929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033457724507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160574307464e-1 4.968982421250e-1 4.642327605318e-1 7.802252185282e-1 4.629323027138e-1 4.762909910105e-1 1.744664031627e-1 5.022363485027e-1 4.702615052122e-2 2.680889345694e-2 5.981277575094e-3 3.196189619224e-2 4.833980944085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000396629878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767952307273e-1 5.173253203746e-1 4.473553472473e-1 7.542617190004e-1 4.463846483875e-1 4.976061717985e-1 1.826445909569e-1 5.090316708852e-1 4.634790440179e-2 3.396953820989e-2 2.550895861200e-3 3.785802284176e-2 4.826556918549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994465284356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792706179132e-1 5.173608591472e-1 4.561007843685e-1 7.476843327299e-1 4.375007046507e-1 4.951677329433e-1 1.846816240889e-1 5.104674223604e-1 4.701861365513e-2 3.232881884886e-2 4.117504005904e-3 3.585953057752e-2 4.690673906601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012296238945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927350879128e-1 5.102113523618e-1 4.397043030503e-1 7.562319522016e-1 4.711315993915e-1 5.165008255033e-1 1.846431240422e-1 4.776215582052e-1 4.964259334579e-2 3.506855268887e-2 5.380412276523e-3 2.759265292120e-2 4.583222504392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009971429797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968384209504e-1 5.082615177649e-1 4.429336953794e-1 7.590290597308e-1 4.621954832581e-1 5.144191143760e-1 1.805133855868e-1 4.832322636682e-1 4.986061689549e-2 3.363328827355e-2 4.795808279793e-3 2.871932277726e-2 4.553945285607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972988554725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893101333964e-1 5.868928143544e-1 4.011591586747e-1 5.766975086342e-1 3.815387982508e-1 5.390828505717e-1 2.954277149898e-1 5.252381743705e-1 5.079478154373e-2 5.676087242934e-2 6.352994579515e-2 5.537207315940e-2 5.118372855485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995560913172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811013479221e-1 5.159256980787e-1 4.602217349818e-1 7.508975335333e-1 4.468292592417e-1 4.940880229333e-1 1.870773001802e-1 4.943081811356e-1 4.821967580312e-2 3.456772335332e-2 4.629407432608e-3 3.242000354604e-2 4.527502503055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997179623434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830933556181e-1 5.152122252213e-1 4.485180683951e-1 7.587110352348e-1 4.544476510066e-1 4.947795568156e-1 1.806090778453e-1 4.988859119644e-1 4.640280556674e-2 3.189602291689e-2 4.297285987628e-3 3.353029425267e-2 4.679633260930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000448867406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799216885881e-1 5.177925659911e-1 4.486427134694e-1 7.595039270927e-1 4.581168302401e-1 4.987422279735e-1 1.764856808088e-1 4.964463364904e-1 4.637106212161e-2 3.426853059038e-2 2.766305534945e-3 3.359416048081e-2 4.779683802423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996389030405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829100051684e-1 5.166975780987e-1 4.555062467167e-1 7.631920823920e-1 4.437271538170e-1 4.965306223937e-1 1.724031943954e-1 5.014991355543e-1 4.765960584621e-2 3.498546265892e-2 1.983738052421e-3 3.276823493558e-2 4.652597037583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000586983670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829334537916e-1 5.147851580130e-1 4.515373462144e-1 7.660401432393e-1 4.473385963700e-1 4.935069577864e-1 1.752709949998e-1 5.043272282730e-1 4.600711994928e-2 3.457902355512e-2 2.967301779196e-3 3.352484456394e-2 4.776881513448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998157691454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873231512461e-1 5.137945958634e-1 4.513683364907e-1 7.658627687860e-1 4.535002883701e-1 5.039702971256e-1 1.672460315371e-1 4.916250329301e-1 4.847772057317e-2 3.526976438752e-2 2.557060948292e-3 3.215923978643e-2 4.500340340907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001056610136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871534687401e-1 5.134850001345e-1 4.491763356871e-1 7.708412263697e-1 4.552202156931e-1 5.042633568120e-1 1.678054050664e-1 4.901814163660e-1 4.845090150620e-2 3.550989833416e-2 2.024332369953e-3 3.170872481370e-2 4.523632824316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992042626769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798156095860e-1 5.169879275336e-1 4.528853936140e-1 7.468554108575e-1 4.458847344530e-1 5.015513193935e-1 1.884261961810e-1 4.946735871333e-1 4.874976290647e-2 3.534657055085e-2 3.752976883546e-3 3.156177849083e-2 4.555135918560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013581495451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923216636627e-1 5.099190981342e-1 4.810466484052e-1 7.442924987965e-1 4.410847413625e-1 4.636999975618e-1 1.977452513736e-1 5.215350316795e-1 4.552151662495e-2 2.473660704076e-2 7.981817027017e-3 3.558999841117e-2 4.810662537108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999801473230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784772912106e-1 5.179728766318e-1 4.464089639242e-1 7.607210585540e-1 4.470397570819e-1 5.019131438157e-1 1.760298978178e-1 5.049455393003e-1 4.723617395392e-2 3.340852690997e-2 2.345035350152e-3 3.580187245560e-2 4.750133622386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993074191043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806324959042e-1 5.183529197367e-1 4.488796103830e-1 7.450135938238e-1 4.482867653413e-1 4.988444453005e-1 1.843435084223e-1 5.046101310352e-1 4.693054772775e-2 3.275613533431e-2 4.434079793764e-3 3.275898738314e-2 4.723097085731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015176423653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997099136948e-1 5.049921100621e-1 4.934929784380e-1 7.384475798962e-1 4.484769634750e-1 4.528428876882e-1 2.022682208064e-1 5.136886119068e-1 4.507585009107e-2 2.470053852081e-2 9.577411149654e-3 3.474942085438e-2 4.715393706920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995126954796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769699087100e-1 5.185933518079e-1 4.488442339050e-1 7.434102855248e-1 4.424261635368e-1 5.051053930695e-1 1.908259471780e-1 5.020333644934e-1 4.849028961316e-2 3.536654686775e-2 4.519995911415e-3 3.272405603935e-2 4.581741813858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991528435248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761401958488e-1 5.215068448706e-1 4.408326860511e-1 7.496440059432e-1 4.423899549114e-1 5.058384750393e-1 1.780271912108e-1 5.120708010222e-1 4.774256983537e-2 3.274614599654e-2 2.574052014391e-3 3.389298592548e-2 4.812252657828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998392405287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758861442436e-1 5.199482987516e-1 4.506423914863e-1 7.507938290251e-1 4.374824438019e-1 5.005300064875e-1 1.795134943237e-1 5.145458865275e-1 4.720350652598e-2 3.229473011607e-2 2.655148446929e-3 3.882760374241e-2 4.806892180876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025429849272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065991044720e-1 4.999380705775e-1 4.814029220207e-1 7.713405926462e-1 4.533829501663e-1 4.625741238809e-1 1.813400976972e-1 5.067898849588e-1 4.565951093870e-2 2.615495859595e-2 7.371579097614e-3 3.524710883394e-2 4.762894538588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996496995327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800292658001e-1 5.176635170264e-1 4.492516668945e-1 7.577102874853e-1 4.475212059460e-1 4.997532942374e-1 1.793008674776e-1 5.022095658254e-1 4.676604474891e-2 3.394953272547e-2 2.772611561103e-3 3.225030676225e-2 4.731882883661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995507931949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827030862904e-1 5.165017791398e-1 4.473127914152e-1 7.582201818839e-1 4.488542203910e-1 5.028918204441e-1 1.770080588159e-1 4.996471750622e-1 4.772543919584e-2 3.358808948213e-2 3.255560824481e-3 3.133284074977e-2 4.646688825449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003257694293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842302451650e-1 5.149642291189e-1 4.548494177382e-1 7.514712716828e-1 4.462566894623e-1 4.994404942537e-1 1.795431891921e-1 5.040714302168e-1 4.814952262897e-2 3.305648720989e-2 3.727496753418e-3 3.690614395719e-2 4.659107691402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021939382969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039119793795e-1 5.030750772613e-1 4.914588401205e-1 7.525411873568e-1 4.542698205330e-1 4.549169598082e-1 1.930349208950e-1 5.081226467893e-1 4.490015873188e-2 2.440141215938e-2 8.960586716653e-3 3.504878689955e-2 4.729700631758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995037857039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825219544728e-1 5.161508977759e-1 4.526579649800e-1 7.553510328799e-1 4.470351222735e-1 5.005567638569e-1 1.788038342959e-1 4.977710863315e-1 4.810452225792e-2 3.464619844928e-2 3.255438732846e-3 3.205243308855e-2 4.613060764367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995404235748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841514159769e-1 5.163005730912e-1 4.508535849717e-1 7.648454368900e-1 4.533312780514e-1 4.965094331264e-1 1.693849033356e-1 4.988514503213e-1 4.666294848273e-2 3.264642241871e-2 2.133941068601e-3 3.231482144170e-2 4.741802657132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993525660893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799009914898e-1 5.182310768888e-1 4.522421403984e-1 7.526999884816e-1 4.510297552287e-1 4.938924673921e-1 1.810547241989e-1 5.008277682407e-1 4.723358760715e-2 3.208687369516e-2 4.201351328944e-3 3.362437349992e-2 4.650056244347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995922044706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799419129760e-1 5.167180014992e-1 4.675679362005e-1 7.460012203637e-1 4.471559907805e-1 4.848970859652e-1 1.917570051384e-1 4.957477213020e-1 4.765214343465e-2 3.352385483106e-2 6.414917213557e-3 3.333521665836e-2 4.520903834322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012030003915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929617026622e-1 5.096878115287e-1 4.802956122587e-1 7.523482630159e-1 4.512751061522e-1 4.619961445770e-1 1.910469202461e-1 5.119096221322e-1 4.495246201973e-2 2.561869057995e-2 7.919841761728e-3 3.409280662387e-2 4.792502035639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996008223718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814301813692e-1 5.169709504205e-1 4.472000731548e-1 7.519048132589e-1 4.540864485864e-1 5.038498173640e-1 1.803045222624e-1 4.955875133307e-1 4.768057844150e-2 3.440083665545e-2 3.629485839463e-3 3.302650542637e-2 4.593649760834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997313484209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817777359141e-1 5.168185700599e-1 4.471124088197e-1 7.683854980173e-1 4.520443838040e-1 5.029906745044e-1 1.701255442762e-1 4.961298864360e-1 4.833550643804e-2 3.360851006550e-2 2.174872936869e-3 3.160458720797e-2 4.620530572941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001317670757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778423409895e-1 5.186336472267e-1 4.563289489178e-1 7.534251871073e-1 4.493804944845e-1 4.904134013781e-1 1.849003775559e-1 5.033222526286e-1 4.588581218766e-2 3.504035459663e-2 4.344446663641e-3 3.406530202559e-2 4.773510499456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003147009328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845176549500e-1 5.147280121195e-1 4.517810268987e-1 7.575294075933e-1 4.543551868837e-1 4.932714930430e-1 1.784776342435e-1 5.016634469608e-1 4.623019219562e-2 3.303546641065e-2 3.685274506427e-3 3.628051279274e-2 4.759170073021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994775415563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776067289996e-1 5.187918335861e-1 4.442917450522e-1 7.508669321703e-1 4.397970386759e-1 5.080991979763e-1 1.810905538040e-1 5.068050936171e-1 4.830299335903e-2 3.432420611074e-2 2.898015936809e-3 3.523300621937e-2 4.666807005569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017747112276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972989723162e-1 5.075880500714e-1 4.393294974457e-1 7.610080565700e-1 4.724179239476e-1 5.128407801198e-1 1.850697370982e-1 4.798654694442e-1 4.826614002456e-2 3.430096914645e-2 5.433947824132e-3 2.706276988132e-2 4.726479838685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985577810785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879712583672e-1 5.875689768702e-1 3.868608351457e-1 5.851214084524e-1 3.899982620485e-1 5.490873208410e-1 2.953560348041e-1 5.199003828088e-1 5.181102855357e-2 6.024185870501e-2 6.057247099123e-2 5.702756681630e-2 5.406040638066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018227966256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936210302547e-1 5.090272082817e-1 4.848301301050e-1 7.457626971329e-1 4.490470613496e-1 4.616982974828e-1 1.973482526489e-1 5.123805696221e-1 4.527370929139e-2 2.462939230189e-2 8.372590100920e-3 3.855469960988e-2 4.768232807419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013527076987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.895142558005e-1 5.136157539509e-1 4.706706582379e-1 7.651454856952e-1 4.343417050721e-1 4.757820437511e-1 1.724712383813e-1 5.264333357697e-1 4.697704258387e-2 2.601800240929e-2 4.108520117210e-3 3.887726330101e-2 4.957177191706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978101933294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927066718582e-1 5.869679508946e-1 3.802462971873e-1 5.776482570744e-1 3.953350498344e-1 5.506601651814e-1 2.929611102758e-1 5.215176962761e-1 5.020915246601e-2 6.063871863011e-2 6.465199371470e-2 5.160659990576e-2 5.295226999545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015771963806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960931870000e-1 5.073335564518e-1 4.444567148038e-1 7.561859359406e-1 4.786753337425e-1 5.075289435980e-1 1.911773875229e-1 4.738085969323e-1 4.676484736977e-2 3.391550038323e-2 6.942194418839e-3 2.602061806525e-2 4.686914757702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012205417142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927470647559e-1 5.088838223766e-1 4.628241882892e-1 7.599449054783e-1 4.582030372379e-1 4.963292283954e-1 1.873519969613e-1 4.845727737059e-1 4.836188007402e-2 3.094364071272e-2 7.525828427598e-3 2.885891841690e-2 4.565813230989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995088996235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779238252536e-1 5.192010672049e-1 4.406361271495e-1 7.524159588072e-1 4.529909507668e-1 5.034516988051e-1 1.775445461458e-1 5.058197927529e-1 4.602122273817e-2 3.319855252776e-2 2.817874347510e-3 3.403836533544e-2 4.902901440012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995550472507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794400890070e-1 5.177145172322e-1 4.411397043990e-1 7.548818648917e-1 4.582844925919e-1 5.025627518934e-1 1.784888470272e-1 4.996592718846e-1 4.564853112173e-2 3.329854141789e-2 3.683985882921e-3 3.253650287340e-2 4.821137228418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015403990099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992172887687e-1 5.078073059135e-1 4.623723028342e-1 7.521313806929e-1 4.587978213973e-1 5.084867872592e-1 1.837888702242e-1 4.800583401343e-1 4.977211607268e-2 3.517540798127e-2 5.422435030416e-3 2.740847128374e-2 4.496546250695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037936698810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124217785793e-1 5.032695479431e-1 4.758662685228e-1 7.596521156580e-1 4.960321592697e-1 4.918144267120e-1 1.858913450225e-1 4.521975633245e-1 4.845627731209e-2 2.915507046380e-2 1.272111937270e-2 2.467408222294e-2 4.578494440644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974233000446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960123153044e-1 5.875602370165e-1 4.151421463294e-1 5.515595769349e-1 3.963539138309e-1 5.079955849975e-1 2.885272507374e-1 5.552469234739e-1 5.022392803225e-2 4.389835121391e-2 7.027872179682e-2 6.362579412329e-2 4.780825665480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996214891577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970268139895e-1 5.836001762176e-1 3.782378135694e-1 6.043335564895e-1 4.054913246675e-1 5.119465814275e-1 2.887944145606e-1 5.416873686848e-1 6.039173055289e-2 6.516101647452e-2 5.153148352757e-2 5.835187660403e-2 4.966073481199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024093105465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012974310121e-1 5.059424567605e-1 4.610054039954e-1 7.587618268200e-1 4.552202499174e-1 5.060637165128e-1 1.790537529333e-1 4.916313629629e-1 4.966222456719e-2 3.448922451891e-2 3.536286465536e-3 3.003839911046e-2 4.739076988831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990415811889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991945989788e-1 5.808152250997e-1 4.044741045776e-1 5.967244667397e-1 3.787705107596e-1 5.339997150579e-1 2.951509717332e-1 5.221240478302e-1 5.254888181542e-2 5.550386266446e-2 5.729139427797e-2 5.973731279723e-2 5.408071955679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978817424503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892296873632e-1 5.877764784899e-1 3.848469931111e-1 5.525869230139e-1 4.229041263489e-1 5.427842234751e-1 3.062241551268e-1 5.081799532725e-1 4.664594884315e-2 6.415731653522e-2 6.884722566580e-2 5.118791145448e-2 5.344648180279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020216354651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011446391744e-1 5.049619937659e-1 4.648534564981e-1 7.664160217768e-1 4.532607036697e-1 4.776251280120e-1 1.798542290932e-1 5.094897051525e-1 4.622476604041e-2 2.685279834973e-2 5.355627085130e-3 3.523456396920e-2 4.894272206434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994529211123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793368541337e-1 5.171565471592e-1 4.575160680945e-1 7.531348977421e-1 4.426881517159e-1 4.937600230105e-1 1.809290417660e-1 5.053128922551e-1 4.757306277318e-2 3.061542670247e-2 3.750857875892e-3 3.629819438525e-2 4.645719350894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977932820416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892083795062e-1 5.893058445425e-1 3.874698914616e-1 5.589850036343e-1 4.192474541829e-1 5.465093763318e-1 2.931343858262e-1 5.159652839159e-1 4.693201422418e-2 6.069474681267e-2 6.777731597828e-2 4.959383268157e-2 5.310929131756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998663714448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.038282976685e-1 5.784024724752e-1 4.014911116180e-1 5.988709189636e-1 3.966556929746e-1 5.314573403152e-1 2.936339326772e-1 5.124020972089e-1 5.179034511914e-2 5.814779422659e-2 5.755986254481e-2 5.920812972509e-2 5.521571893127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019112791730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024868647661e-1 5.034118039169e-1 4.943338918029e-1 7.538535430848e-1 4.507884305896e-1 4.495560021634e-1 1.912394030512e-1 5.130094301019e-1 4.516134006909e-2 2.451879534812e-2 7.790095734914e-3 3.543913849864e-2 4.752405260271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995499592702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854057266210e-1 5.153941888341e-1 4.523974975885e-1 7.528789571946e-1 4.496922262087e-1 4.942350978917e-1 1.793224447776e-1 5.034462974939e-1 4.675248256658e-2 3.167160854650e-2 3.787588289069e-3 3.356502297032e-2 4.695045371952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974522785585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.841200634349e-1 5.924603476007e-1 4.017266901377e-1 5.564464979152e-1 3.946485006076e-1 5.403065462794e-1 2.989267533814e-1 5.269663643068e-1 4.823941242339e-2 5.772413813701e-2 6.823979381647e-2 5.338860706086e-2 5.132907048324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027770373754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034455537349e-1 5.079154746010e-1 4.363192024788e-1 7.697638642276e-1 5.078070323818e-1 5.173812576998e-1 1.747047602552e-1 4.505584116692e-1 4.870043200357e-2 3.179657407109e-2 9.848610407974e-3 2.329899609742e-2 4.623020412527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994951265442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788450551105e-1 5.173188660945e-1 4.557358855764e-1 7.459856749321e-1 4.402160483131e-1 5.056205053277e-1 1.862873304402e-1 4.985308371285e-1 4.973565364433e-2 3.571018576507e-2 3.220597940366e-3 3.243748484431e-2 4.530714032500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990110811251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781329074706e-1 5.187716140812e-1 4.480353645543e-1 7.514390862532e-1 4.442196783367e-1 5.032612094965e-1 1.778593924187e-1 5.048934574481e-1 4.753777555468e-2 3.316371582660e-2 3.159984174995e-3 3.316413513590e-2 4.647249049930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034136152273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187782782337e-1 4.967732422154e-1 4.766493382777e-1 7.436033485585e-1 4.842814084151e-1 4.845464118334e-1 2.055051756913e-1 4.644711213686e-1 4.775861949646e-2 2.576489843103e-2 1.391460108975e-2 2.774907129893e-2 4.434063736288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983795236921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.817981548019e-1 5.890954271941e-1 3.898903874384e-1 5.847318560296e-1 3.927595797479e-1 5.375148291543e-1 3.027956148560e-1 5.165717845959e-1 5.068260928219e-2 6.256434022495e-2 5.851363549191e-2 5.945593054657e-2 5.742108755706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022226821387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049575944798e-1 5.032087869669e-1 4.733878074865e-1 7.601129834317e-1 4.586850093868e-1 4.688611223239e-1 1.851757574031e-1 5.056508689386e-1 4.582640026883e-2 2.658567218407e-2 6.046033901453e-3 3.515897782810e-2 4.856980678715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017519497472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980503802302e-1 5.057666088015e-1 4.679334900597e-1 7.523163798292e-1 4.499744518284e-1 4.910074289453e-1 1.955841947957e-1 4.946888805711e-1 4.781559648656e-2 3.031919766390e-2 6.926181657556e-3 3.142680078829e-2 4.570990581457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011033289123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930000574108e-1 5.088915069371e-1 4.612383937558e-1 7.511938679950e-1 4.450563678727e-1 4.932941548529e-1 1.974215131299e-1 4.973463561109e-1 4.793214045173e-2 3.030227693119e-2 7.668796846508e-3 3.154023574281e-2 4.614762108559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994852341673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985607075955e-1 5.791344833249e-1 4.032462848143e-1 5.876263896589e-1 4.013004987717e-1 4.710380512409e-1 3.014363719537e-1 5.639574777492e-1 5.391744054078e-2 5.010595503167e-2 6.613167868543e-2 6.644909131908e-2 5.194791098701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995778305750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.071305869096e-1 5.756493242962e-1 4.014066614907e-1 5.998802371286e-1 4.078509039862e-1 4.688793631991e-1 2.962951395834e-1 5.543254086393e-1 5.524468224525e-2 5.272355156106e-2 6.176176991883e-2 6.367425495057e-2 5.095642184098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008635107146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932542800865e-1 5.089125403290e-1 4.595522743515e-1 7.521757831765e-1 4.437625910395e-1 4.957244134583e-1 1.955501549614e-1 4.955778130430e-1 4.844468471878e-2 3.204233104175e-2 6.543118496779e-3 3.127403772927e-2 4.582108471394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014314604794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889840276164e-1 5.129596903712e-1 4.670681167800e-1 7.542999494741e-1 4.443163091209e-1 4.793513248812e-1 1.850215770708e-1 5.200722416374e-1 4.603140415534e-2 2.618021766892e-2 5.451251837889e-3 3.562867898872e-2 4.894981519101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999261144498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770521745239e-1 5.196298077549e-1 4.325993315694e-1 7.570035253050e-1 4.503642718866e-1 5.106691680424e-1 1.792561719778e-1 5.052511769980e-1 4.714100826224e-2 3.414044684315e-2 2.837064616599e-3 3.488491813100e-2 4.843207858693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995127364771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761553780208e-1 5.203030765489e-1 4.464619959329e-1 7.535108822435e-1 4.450089496158e-1 4.994433495498e-1 1.802800570876e-1 5.069258829804e-1 4.664208897202e-2 3.373369224492e-2 3.378658381770e-3 3.481726537180e-2 4.846608782082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016913238509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966170674029e-1 5.073153440780e-1 4.651376160751e-1 7.617995968940e-1 4.463833575609e-1 4.802413172394e-1 1.821505431689e-1 5.156837577228e-1 4.599491076621e-2 2.673966689902e-2 5.099266196256e-3 3.498712617604e-2 4.876366832912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995102794529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770343968727e-1 5.199822726327e-1 4.472263001854e-1 7.534955981771e-1 4.445844123188e-1 5.070671764674e-1 1.772657774509e-1 5.036677017666e-1 4.828536958936e-2 3.407400899789e-2 2.430112405498e-3 3.319908446023e-2 4.679058320442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993378554713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764432624964e-1 5.195072675245e-1 4.470442185837e-1 7.516195866530e-1 4.390028276008e-1 5.027666026243e-1 1.799018237982e-1 5.122071512847e-1 4.751727518911e-2 3.326767877911e-2 2.882142754137e-3 3.375001672446e-2 4.746870070019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997506928305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791999810765e-1 5.172324463127e-1 4.490560886163e-1 7.620325367323e-1 4.438380838728e-1 5.008663020353e-1 1.749813587714e-1 5.059928149722e-1 4.695979238394e-2 3.304808550709e-2 2.329474821155e-3 3.462320535625e-2 4.734675784768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997870581792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816594296452e-1 5.169349617258e-1 4.460058921413e-1 7.625860425996e-1 4.438262247504e-1 5.054577830255e-1 1.706497069306e-1 5.073487216048e-1 4.680809675576e-2 3.263664698768e-2 1.677987397061e-3 3.438606748846e-2 4.789302073998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020513802092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988640797759e-1 5.058337715937e-1 4.670682040546e-1 7.620572504434e-1 4.561935670406e-1 5.015238805737e-1 1.811515345268e-1 4.836902032132e-1 4.970091059623e-2 3.469459843280e-2 5.469150052877e-3 2.868989067138e-2 4.557676111717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993618225783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769378764042e-1 5.183811412887e-1 4.351565506014e-1 7.525384715091e-1 4.542838079634e-1 5.128396262860e-1 1.813995709087e-1 4.974111277460e-1 4.715040659339e-2 3.585169606413e-2 3.107865498400e-3 3.132264041854e-2 4.723744450114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017400555224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996829206134e-1 5.055101603823e-1 4.540481207896e-1 7.488181733480e-1 4.818879714229e-1 5.070375240290e-1 1.925580042712e-1 4.666592909933e-1 4.751379738410e-2 3.307709096793e-2 7.434548910830e-3 2.744215242927e-2 4.573079968196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997293798038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021031156798e-1 5.791347903237e-1 3.906904957161e-1 6.104953746369e-1 3.953717769197e-1 5.074359932041e-1 2.914473654499e-1 5.391577881063e-1 6.057873149839e-2 6.482057222047e-2 5.214964967040e-2 5.373166665084e-2 5.017647796104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015433743469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941723681074e-1 5.104354938380e-1 4.647767995261e-1 7.489283536755e-1 4.664020127422e-1 4.997463162646e-1 1.888189126711e-1 4.801045314284e-1 4.791244334405e-2 3.370737015795e-2 7.096384879989e-3 2.702329669574e-2 4.630946013832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983318167191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928852249584e-1 5.851087767091e-1 4.108973692863e-1 5.717808161055e-1 3.956711266486e-1 5.037968965317e-1 2.934423908860e-1 5.498734944748e-1 5.366453329301e-2 5.191982039209e-2 6.449934133216e-2 6.294759357488e-2 4.683078299904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996040380331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053120021670e-1 5.780661347468e-1 4.093186711027e-1 5.952418709952e-1 3.971230609748e-1 5.046443195389e-1 2.908245649241e-1 5.371810405027e-1 5.668408420012e-2 5.847247349324e-2 5.882112769806e-2 5.641657959284e-2 4.793445039457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017293101408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008926701360e-1 5.041102160614e-1 4.603638493298e-1 7.486544350281e-1 4.861731076490e-1 4.999422389209e-1 1.949923468753e-1 4.618473026208e-1 4.703526259170e-2 3.209081169016e-2 8.624427693269e-3 2.740183470661e-2 4.516459810537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994344841271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838088981266e-1 5.161699726575e-1 4.515837293726e-1 7.584017096650e-1 4.455035642942e-1 4.997565707427e-1 1.738083882396e-1 5.048807834953e-1 4.712774207744e-2 3.131994601385e-2 2.756394028546e-3 3.218611130875e-2 4.704103124839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993186885601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792937181987e-1 5.178734701317e-1 4.377941767670e-1 7.519814972700e-1 4.515491974026e-1 5.071051166213e-1 1.814337069023e-1 5.025405250855e-1 4.609124073855e-2 3.303453005079e-2 3.307247627309e-3 3.269648213421e-2 4.848597667059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994737265315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811716381679e-1 5.178027422983e-1 4.415160949577e-1 7.516307849503e-1 4.548696813333e-1 5.040300195774e-1 1.786057925937e-1 5.012726346295e-1 4.576012331300e-2 3.335766498154e-2 3.454433789012e-3 3.258436033842e-2 4.868129438504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994590687924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799269772996e-1 5.177301514447e-1 4.497973862513e-1 7.556608807617e-1 4.437775220753e-1 5.054885912349e-1 1.765149940028e-1 5.014913161750e-1 4.808506850576e-2 3.365280925537e-2 2.726802903587e-3 3.319894539846e-2 4.653924261563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994371902331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840495327104e-1 5.158401436433e-1 4.505911111694e-1 7.616524632183e-1 4.467359989385e-1 4.968023836096e-1 1.719303943760e-1 5.056659700623e-1 4.648031139096e-2 3.210598736644e-2 2.294460462952e-3 3.254643349755e-2 4.767671188588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995501451663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823228722781e-1 5.167447441076e-1 4.464617490610e-1 7.614307096602e-1 4.494660255084e-1 5.051479402050e-1 1.713796263968e-1 5.018487236806e-1 4.743640240564e-2 3.225836076005e-2 1.766106603246e-3 3.208589715287e-2 4.715229384363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994729941387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814629746419e-1 5.165476017660e-1 4.495638377360e-1 7.580996135836e-1 4.474817316359e-1 5.017393474928e-1 1.763530107227e-1 5.004236911783e-1 4.767206749199e-2 3.278962794099e-2 2.486038592283e-3 3.355099638866e-2 4.655940221634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019233065455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995873911126e-1 5.069273296221e-1 4.799336393360e-1 7.575346076094e-1 4.515758669614e-1 4.656272994043e-1 1.837237450469e-1 5.124546041737e-1 4.536894910300e-2 2.527260309277e-2 5.753964525781e-3 3.653614255624e-2 4.893692291085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997156107336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785057998023e-1 5.184622470237e-1 4.441927791150e-1 7.551041988742e-1 4.484184182599e-1 5.065476382714e-1 1.785905160123e-1 5.026946785963e-1 4.813350349111e-2 3.356186694696e-2 2.694057614303e-3 3.365233729951e-2 4.659806602935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995182454494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816121494851e-1 5.167873636030e-1 4.493417457205e-1 7.582044359465e-1 4.433426339582e-1 5.026102777065e-1 1.759302393846e-1 5.035049865019e-1 4.799394591639e-2 3.367086052606e-2 2.558703863840e-3 3.305410902844e-2 4.657100285280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019612598785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993469166601e-1 5.067438073909e-1 4.525318184919e-1 7.573687022024e-1 4.830189520871e-1 5.003677788222e-1 1.854690835486e-1 4.733334444633e-1 4.712646987488e-2 3.351796626783e-2 6.213845382930e-3 2.769479207651e-2 4.687902151640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994260939586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988838891963e-1 5.828297465402e-1 3.915005271667e-1 5.881547124226e-1 4.107227261465e-1 5.369246725084e-1 2.923379936185e-1 5.095600276794e-1 4.925667225478e-2 6.304960979061e-2 5.969312428979e-2 5.613066058019e-2 5.521657739216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996862017150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753984976424e-1 5.198376365900e-1 4.491533242406e-1 7.572818155918e-1 4.440364035690e-1 4.990266686789e-1 1.804963631447e-1 5.053151319251e-1 4.755779196901e-2 3.398119687712e-2 2.455538278176e-3 3.516146244395e-2 4.716018619909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007910121575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883480649654e-1 5.141409801169e-1 4.716878312121e-1 7.536834911767e-1 4.413924064235e-1 4.699189990623e-1 1.840546152294e-1 5.229136054649e-1 4.581875404251e-2 2.532440619687e-2 5.934943478889e-3 3.555502098750e-2 4.913700321798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974699781206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942028568259e-1 5.871351982983e-1 3.980351447687e-1 5.789350826862e-1 3.849690976139e-1 5.443799292603e-1 2.831562558662e-1 5.258812213787e-1 5.042832525255e-2 5.605714040556e-2 6.263887628271e-2 5.760423591934e-2 5.127641664764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036148014985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.171090149317e-1 4.967911514400e-1 4.743042660125e-1 7.686409401134e-1 4.717656034125e-1 4.697892979606e-1 1.832331083331e-1 4.945550659067e-1 4.612440821937e-2 2.680647833242e-2 9.367787581205e-3 2.933441839331e-2 4.832647434809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021744137006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950221801241e-1 5.092943621262e-1 4.493352569457e-1 7.696643834558e-1 4.713424459888e-1 4.987052178011e-1 1.753360645916e-1 4.875481962782e-1 4.719204968986e-2 3.629322406631e-2 5.182315405472e-3 2.893115459383e-2 4.789728593883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006307357292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829050828706e-1 5.140975354082e-1 4.440453072865e-1 7.744189966061e-1 4.540254512411e-1 4.995666801816e-1 1.719897140459e-1 4.993652252097e-1 4.661910008640e-2 3.427855224244e-2 1.643514327096e-3 3.562362532904e-2 4.772857245705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000113828895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801388743969e-1 5.162794080590e-1 4.484879221929e-1 7.527045045607e-1 4.553021880007e-1 4.972629053850e-1 1.835355661665e-1 4.986202812791e-1 4.655124752430e-2 3.503214751822e-2 3.276946869830e-3 3.552281740631e-2 4.739901953528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992418047306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781243539278e-1 5.195416825563e-1 4.465979516453e-1 7.510549542290e-1 4.432177844213e-1 5.079985469526e-1 1.792140622183e-1 5.008438300770e-1 4.917712112522e-2 3.375695412411e-2 2.516221259373e-3 3.418957901536e-2 4.618500575474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985391959243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896125875041e-1 5.863405037215e-1 3.842556972686e-1 5.945912438794e-1 3.902620828076e-1 5.471769293009e-1 2.885231051301e-1 5.217572958445e-1 5.068261423233e-2 6.167604093811e-2 5.824299373508e-2 5.687212579913e-2 5.539873908135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981464120257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959167164642e-1 5.852401759554e-1 3.940873851072e-1 5.772310500756e-1 3.947426180049e-1 5.441524316770e-1 2.900518256341e-1 5.201012208906e-1 5.015097763082e-2 5.849274849409e-2 6.495830639605e-2 5.499212338744e-2 5.134654053936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014738694059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932906822411e-1 5.107826902538e-1 4.760073535201e-1 7.610945545168e-1 4.472835511402e-1 4.659981539808e-1 1.821473934706e-1 5.172817059953e-1 4.598944387848e-2 2.509122347728e-2 5.808489482216e-3 3.526613827998e-2 4.869731382195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996316776147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805390347618e-1 5.171733420596e-1 4.482979743511e-1 7.552670781417e-1 4.483552709370e-1 5.027025813002e-1 1.780921488821e-1 5.021793353309e-1 4.776462426440e-2 3.302416109002e-2 2.592336502840e-3 3.374999076729e-2 4.657889775768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997089800205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794275952922e-1 5.182648738504e-1 4.410540386686e-1 7.565452419156e-1 4.438882335792e-1 5.083828773940e-1 1.763636541431e-1 5.093554018155e-1 4.716898365622e-2 3.296749294616e-2 2.072847602033e-3 3.337643598968e-2 4.822212335200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010853532064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920553835190e-1 5.107768363328e-1 4.426374084916e-1 7.537481921504e-1 4.710384720433e-1 5.115267029950e-1 1.842110946058e-1 4.837105313847e-1 4.785565393797e-2 3.313835598251e-2 5.365795295886e-3 2.793138530746e-2 4.685772001769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995202866005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800926271560e-1 5.177779777062e-1 4.505791361736e-1 7.544629438723e-1 4.407075099401e-1 5.061387072274e-1 1.770188024942e-1 5.041257325843e-1 4.833151348601e-2 3.345250824019e-2 2.794193747541e-3 3.326684380984e-2 4.645436956704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994144176152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834349513581e-1 5.167044697249e-1 4.432236882374e-1 7.503367203573e-1 4.564490610306e-1 5.005949543613e-1 1.803163941960e-1 4.999919333629e-1 4.538382094508e-2 3.277009270008e-2 3.969346516442e-3 3.245549366998e-2 4.851324969182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977662636571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949763138586e-1 5.851752157624e-1 4.330098597563e-1 5.483817612119e-1 3.905558948586e-1 4.938339639541e-1 2.985794641222e-1 5.559685776160e-1 5.008740821847e-2 4.377283190330e-2 7.239282951227e-2 6.447105181657e-2 4.645746397996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018120194920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940513114246e-1 5.110001146173e-1 4.664631542286e-1 7.545699250823e-1 4.690750827963e-1 4.957750050258e-1 1.857042746313e-1 4.800279120312e-1 4.733027300443e-2 3.212791930689e-2 7.362489590892e-3 2.788643693419e-2 4.674629624590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998382097026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777061183901e-1 5.192253198210e-1 4.451644617532e-1 7.593295462607e-1 4.445569469016e-1 5.056483055828e-1 1.750785480724e-1 5.074383061483e-1 4.765971686024e-2 3.440466338128e-2 1.906150539283e-3 3.265454342196e-2 4.760946989317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001980279888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814766971635e-1 5.155227994806e-1 4.513865195039e-1 7.620098770674e-1 4.434262771849e-1 5.014998386861e-1 1.789369850467e-1 5.032036511464e-1 4.778759086914e-2 3.448542625193e-2 2.904794051206e-3 3.304771066099e-2 4.629211277487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995409198589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786970040361e-1 5.176705453078e-1 4.419920479006e-1 7.530532207123e-1 4.528831535409e-1 5.070996098439e-1 1.809354634102e-1 4.974975824502e-1 4.738278473314e-2 3.540344962193e-2 3.338199975741e-3 3.256640915675e-2 4.688972789989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019861205723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968794600432e-1 5.067220297653e-1 4.650901041908e-1 7.696057644311e-1 4.506715460151e-1 5.014421725880e-1 1.781739839073e-1 4.880637762666e-1 4.943012416899e-2 3.330646213765e-2 5.667983356267e-3 2.904585829766e-2 4.576194055482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002233156122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829116463125e-1 5.161326619387e-1 4.522179518048e-1 7.625640351643e-1 4.406273747157e-1 5.070144782766e-1 1.721706952874e-1 5.025092093259e-1 4.951168062308e-2 3.670694488021e-2 1.713398803521e-3 3.269134989886e-2 4.546172909096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997550543518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766733025600e-1 5.190720819084e-1 4.481539623179e-1 7.576243540486e-1 4.482511389086e-1 4.999701123055e-1 1.763205880483e-1 5.062750411652e-1 4.673986730594e-2 3.526072899441e-2 2.554246929995e-3 3.289235006056e-2 4.776276896433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015270125740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920172925970e-1 5.109710713627e-1 4.463958312239e-1 7.568241050644e-1 4.775189551774e-1 5.083656584303e-1 1.830394665251e-1 4.784033868854e-1 4.779727944007e-2 3.379689434707e-2 5.807053942202e-3 2.726602406681e-2 4.706710667723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998848409867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813752589804e-1 5.169907304585e-1 4.442343104291e-1 7.625878963293e-1 4.490981543217e-1 5.028926960326e-1 1.739897368855e-1 5.040605568148e-1 4.668246265966e-2 3.348945400183e-2 1.918235870259e-3 3.341330440417e-2 4.811561267925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998043656673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827494033629e-1 5.156916150242e-1 4.440908910021e-1 7.641242310584e-1 4.513286458222e-1 5.027174385447e-1 1.722393855686e-1 5.026852091879e-1 4.679165509403e-2 3.311693674676e-2 2.100095595529e-3 3.298209742050e-2 4.742605224529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998122201319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809308583793e-1 5.168214192947e-1 4.473043305004e-1 7.556822603243e-1 4.428022562185e-1 5.032584586960e-1 1.793251942152e-1 5.082949659655e-1 4.750184835880e-2 3.179316327563e-2 2.798208523154e-3 3.446480681144e-2 4.714443075576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987554916466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930291872716e-1 5.860287610022e-1 3.982350161739e-1 5.931207488254e-1 3.824043610690e-1 5.397978991901e-1 2.883418866764e-1 5.238773570063e-1 5.135455304656e-2 5.878403923419e-2 5.813817129140e-2 6.041990921647e-2 5.402302646251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973688555551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937445394598e-1 5.866966113394e-1 3.785999240736e-1 5.793293465265e-1 4.013507337964e-1 5.523563582858e-1 2.833878883064e-1 5.220433626860e-1 4.843752158550e-2 6.089278603585e-2 6.354216305425e-2 5.065493496608e-2 5.265238543577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015292159608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914355517542e-1 5.103823027174e-1 4.623757538723e-1 7.682206165207e-1 4.487344715351e-1 4.801799886891e-1 1.763722208463e-1 5.165440011578e-1 4.650691044614e-2 2.655619466241e-2 4.172801288890e-3 3.434423814190e-2 4.946710797581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996016874043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768940880246e-1 5.188933850078e-1 4.526222563241e-1 7.522707511858e-1 4.433995046282e-1 4.979107281088e-1 1.804008635774e-1 5.072135793695e-1 4.731766697463e-2 3.471802042042e-2 2.923698839301e-3 3.453749226871e-2 4.691483931427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021877787516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009389247825e-1 5.055933242223e-1 4.610807994110e-1 7.660348438724e-1 4.569466266131e-1 4.803638897868e-1 1.764687395927e-1 5.109188795421e-1 4.626833604704e-2 2.685172194413e-2 3.835392973004e-3 3.670299427594e-2 4.987331445263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016178392629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966733094352e-1 5.086503182784e-1 4.428822303557e-1 7.667609940796e-1 4.689006364028e-1 5.106889854884e-1 1.749800140225e-1 4.845122616469e-1 4.885041640616e-2 3.343711344627e-2 3.521374035233e-3 2.938202689212e-2 4.693871214004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998158400037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793935826167e-1 5.173840181828e-1 4.503181711645e-1 7.618618734977e-1 4.396236775194e-1 5.048214159998e-1 1.760798502025e-1 5.046778311063e-1 4.851491716552e-2 3.432707186486e-2 2.145839459758e-3 3.286781373528e-2 4.614233752215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997576458871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790749237064e-1 5.177974151499e-1 4.404818372679e-1 7.628147237492e-1 4.476484410222e-1 5.054511586049e-1 1.723094055373e-1 5.080944643988e-1 4.683866731386e-2 3.461367873492e-2 1.699512992769e-3 3.266466098849e-2 4.808756940395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985982984753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871744173176e-1 5.858039214507e-1 4.048719964605e-1 5.919286333632e-1 3.827105632238e-1 5.324517979461e-1 2.969971207163e-1 5.194139351215e-1 5.208133993999e-2 5.907616418508e-2 5.799637988927e-2 6.100294310978e-2 5.447377202939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013687593010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972132827263e-1 5.074237680874e-1 4.508764704464e-1 7.557273725501e-1 4.668408902383e-1 5.027154671521e-1 1.834071835973e-1 4.868994045731e-1 4.746967721893e-2 3.291979262206e-2 5.076307454912e-3 2.962373497204e-2 4.749424137063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992839193961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775786013464e-1 5.193347349063e-1 4.426167435724e-1 7.538633659327e-1 4.450717814598e-1 5.078639343737e-1 1.782360961212e-1 5.051252694479e-1 4.797658176180e-2 3.316096337249e-2 2.638393893161e-3 3.265093741091e-2 4.672179036184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992907841678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766147840860e-1 5.186829350171e-1 4.514402360120e-1 7.530055946108e-1 4.352189965246e-1 5.009767374218e-1 1.808555413390e-1 5.127851951213e-1 4.786120202479e-2 3.229526307861e-2 2.813358539831e-3 3.356056275720e-2 4.679743514538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017218668699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970411602077e-1 5.078537338309e-1 4.468901642011e-1 7.514845971411e-1 4.826663350436e-1 5.065628570550e-1 1.898722502458e-1 4.736274653485e-1 4.707811537994e-2 3.375960507199e-2 7.344604560909e-3 2.625279582111e-2 4.678498479090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977631622646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901564344469e-1 5.863736475632e-1 3.824268034386e-1 5.660010084644e-1 4.134473339289e-1 5.481706670312e-1 2.988343811020e-1 5.127255253833e-1 4.803443156109e-2 6.182776619171e-2 6.781180933112e-2 5.041555813926e-2 5.140625606418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015001516733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932095287027e-1 5.102213825793e-1 4.634910561400e-1 7.615012724353e-1 4.452332692823e-1 4.815691512722e-1 1.784247547439e-1 5.192688290211e-1 4.662184393012e-2 2.628944408948e-2 4.701388574109e-3 3.559668091695e-2 4.887291504572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997454674732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793444699636e-1 5.184188494423e-1 4.428354420355e-1 7.556700668641e-1 4.429040314367e-1 5.071933770877e-1 1.797184775537e-1 5.048830765443e-1 4.819210937194e-2 3.331109593639e-2 2.869205028789e-3 3.502374682715e-2 4.709072663976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994248972083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791570602231e-1 5.183657444272e-1 4.455474316991e-1 7.603232419342e-1 4.480930825459e-1 5.057993676951e-1 1.724823179490e-1 5.032312866652e-1 4.741249351991e-2 3.224091107075e-2 1.922867478387e-3 3.254250647271e-2 4.713066040218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999805105411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823837977360e-1 5.163685099484e-1 4.512940184320e-1 7.576168252376e-1 4.483066275824e-1 4.979805949540e-1 1.790708635994e-1 5.034150979276e-1 4.660390030569e-2 3.237095549398e-2 3.179390852790e-3 3.349722529778e-2 4.771729804319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999139344105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830281014597e-1 5.154059780602e-1 4.547359550434e-1 7.540488864437e-1 4.432337442493e-1 4.945346822508e-1 1.810388646920e-1 5.076746288357e-1 4.717152188498e-2 3.220845058942e-2 3.925975848315e-3 3.506944053777e-2 4.706311420928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017992870293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987124003635e-1 5.062195185687e-1 4.887569945383e-1 7.463880851114e-1 4.495350739399e-1 4.556615015875e-1 1.945658760640e-1 5.168029698350e-1 4.485961917164e-2 2.440516326908e-2 8.042934131904e-3 3.617828440109e-2 4.786444931094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992543354626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804006556772e-1 5.179311800996e-1 4.410484805170e-1 7.499438832621e-1 4.492922972582e-1 5.031618091148e-1 1.795289521366e-1 5.063709321441e-1 4.596641958408e-2 3.265473371697e-2 2.977832758174e-3 3.425855182116e-2 4.900762653589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995607412691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814362873465e-1 5.172401048946e-1 4.490907894968e-1 7.615090308350e-1 4.450748248362e-1 5.031424154822e-1 1.716563634690e-1 5.048713472366e-1 4.768278005895e-2 3.207099591402e-2 2.103805671249e-3 3.283259331646e-2 4.689607413331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997951993581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823896774982e-1 5.156834728953e-1 4.541959618925e-1 7.571792500798e-1 4.489766808702e-1 4.972249589532e-1 1.787149728651e-1 5.002210035362e-1 4.752726225221e-2 3.168938297450e-2 3.567525797935e-3 3.433279222136e-2 4.624905174492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997438380618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827552489805e-1 5.160812444626e-1 4.477509313968e-1 7.574988647254e-1 4.466883832602e-1 5.004335760002e-1 1.778919419814e-1 5.062826371141e-1 4.688077105308e-2 3.118102475178e-2 3.451178954569e-3 3.322639525356e-2 4.731618268390e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995955631254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211535115146e0 4.023521725761e-1 1.172697985391e0 1.140124581689e0 1.872589568273e0 1.424616470311e-1 7.590489846136e-2 -6.946588933167e-2 5.235128491130e-3 1.671983474380e-2 1.259157762815e-2 9.585923061846e-3 3.623088093506e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995541346614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219789281564e0 3.975908950749e-1 1.695182498459e0 1.130167188402e0 1.359300866266e0 -1.541081403002e-2 7.383388601595e-2 8.779321043741e-2 4.017662727811e-3 1.118744256968e-2 1.256540770798e-2 1.468928637133e-2 4.834535047761e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980647975927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196166760919e0 4.112723286415e-1 1.696310597796e0 1.129141150391e0 1.337225754431e0 -1.123343533454e-2 7.629933930371e-2 9.762647078566e-2 3.919521378875e-3 1.140296801547e-2 1.289707431313e-2 1.502369239021e-2 4.595752896032e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992681406830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207193529881e0 4.048533052945e-1 1.164415768080e0 1.142527974634e0 1.872484272731e0 1.447610149843e-1 7.670148031768e-2 -6.813377360938e-2 5.104396165000e-3 1.721269624220e-2 1.240166080306e-2 9.748007516044e-3 3.411073790851e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993605856715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222442226992e0 3.966323120868e-1 1.693016028039e0 1.139055192629e0 1.344348640408e0 -1.370202909180e-2 7.506176262419e-2 8.957145586748e-2 4.024765251460e-3 1.110164860691e-2 1.257719234750e-2 1.470741467753e-2 4.769246277288e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987592351123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206478908661e0 4.048183692215e-1 1.690823328151e0 1.128093820313e0 1.348329151111e0 -1.071274910382e-2 7.663911286115e-2 9.509390633552e-2 4.208293543237e-3 1.125490194096e-2 1.291055535308e-2 1.479815310888e-2 4.856599626763e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997674367245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232180983012e0 3.918843852205e-1 1.173297811710e0 1.142936436490e0 1.867952180776e0 1.377681365402e-1 7.298686813562e-2 -6.801486808343e-2 5.020504447160e-3 1.621567319165e-2 1.262303363241e-2 9.044532582855e-3 3.778689589011e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992397379247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217406461443e0 4.012397140501e-1 1.659694522302e0 1.125480743055e0 1.391477775191e0 -4.991876924256e-3 7.617640174610e-2 7.802694228899e-2 3.760066494703e-3 1.146105646821e-2 1.244910913031e-2 1.542641466247e-2 4.790049338654e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947760385278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153725446579e0 4.344139420010e-1 1.114506569481e0 1.115071005967e0 1.838130320890e0 1.943349823769e-1 8.844172829850e-2 -4.297659255495e-2 5.409063194381e-3 1.751839988348e-2 1.532252174743e-2 9.584039141985e-3 4.278958272386e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985326287971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205930495320e0 4.069548241326e-1 1.670041726634e0 1.125443373283e0 1.367172054112e0 -5.520945793306e-3 7.934337330611e-2 8.761425311274e-2 3.949279301100e-3 1.144315982690e-2 1.248852627710e-2 1.556874515656e-2 4.897423302878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982291288424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206875595461e0 4.065197739809e-1 1.677547862896e0 1.118999136298e0 1.372164323138e0 -7.566982410316e-3 7.665241505339e-2 8.382505003464e-2 3.761188292114e-3 1.142699313364e-2 1.248722342254e-2 1.512143034389e-2 4.477278778815e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980901130578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198776208134e0 4.098860926395e-1 1.708137585553e0 1.115415252214e0 1.332259835061e0 -1.257001629665e-2 7.830060247510e-2 1.022338793453e-1 4.116333864948e-3 1.125789273914e-2 1.313736218555e-2 1.507873246288e-2 4.871370198763e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970022615016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187289333142e0 4.174262228226e-1 1.675964233664e0 1.117135976587e0 1.345073253954e0 -3.657151306393e-3 7.976340749675e-2 1.024595192866e-1 4.044149676501e-3 1.159204982971e-2 1.305922898485e-2 1.520900847831e-2 4.663382401439e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965838465891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176896079715e0 4.223181723708e-1 1.677085984904e0 1.113230525022e0 1.338266247452e0 -4.396808104150e-4 8.090516395218e-2 1.084279152305e-1 4.078073217088e-3 1.150919638305e-2 1.367736095090e-2 1.511722128754e-2 4.766206215798e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004811239330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238652289710e0 3.879897625278e-1 1.693249217318e0 1.150957904467e0 1.358381504400e0 -1.814633769703e-2 6.965834432068e-2 7.794237642266e-2 3.925019298726e-3 1.093796400601e-2 1.208294121451e-2 1.435566604987e-2 4.824587291925e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980591813006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203754670347e0 4.069676715199e-1 1.157823459304e0 1.126996026470e0 1.853907170694e0 1.582904441127e-1 7.974029896282e-2 -5.582449045279e-2 5.301927791815e-3 1.678278400919e-2 1.354854109007e-2 9.192439902665e-3 4.110869255381e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985370289043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210124756241e0 4.035715795708e-1 1.170873314997e0 1.130808370375e0 1.855006563540e0 1.525020103965e-1 7.580449016381e-2 -6.148983777061e-2 5.268495934652e-3 1.644420946213e-2 1.325551617428e-2 9.229274783551e-3 3.971545175230e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964262160479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173935619509e0 4.235243841546e-1 1.667126073134e0 1.126577416744e0 1.329131908084e0 3.352922547012e-3 8.075125667833e-2 1.102964363475e-1 4.274117526885e-3 1.161579187764e-2 1.369123004721e-2 1.513123763415e-2 4.853766195834e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.253965766284e-2" y3="-1.456562415483e-2" z3="2.723211325912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187961106282e0" y3="6.953480806893e-1" z3="-9.239283277101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152732669829e0" y3="2.141957624181e0" z3="-3.458565155811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.249033603138e-2" y3="2.891182046108e0" z3="5.819800561368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515183141658e0" y3="-4.922138702451e-3" z3="6.949685907777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270809346388e0" y3="6.825694515103e-1" z3="-2.269776772365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276994759933e0" y3="2.194560065117e0" z3="-1.476327815082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516337302113e0" y3="2.870605996070e0" z3="1.652922994506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950775295609e0" y3="1.726072401560e-2" z3="3.378119491787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708920700477e0" y3="7.207884319826e-1" z3="-8.681331345107e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686361454069e0" y3="2.144337400152e0" z3="-2.749932740477e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905613583842e0" y3="2.891587884378e0" z3="-2.138150580681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377499124733e0" y3="-1.514073379881e-2" z3="-5.291812463102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179941558668e0" y3="6.885061548708e-1" z3="-1.325114568220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.211284709861e0" y3="2.141008296538e0" z3="-3.632571782737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401620786169e0" y3="2.873326434176e0" z3="3.171123953581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882853734680e0" y3="-1.679776073684e-2" z3="1.032337682114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649193764623e0" y3="6.846462289105e-1" z3="-2.300091035134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661136902797e0" y3="2.188243200589e0" z3="-8.627404484134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864481138599e0" y3="2.852777427223e0" z3="3.772692137439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230422976152e1" y3="-1.043619632529e-2" z3="2.161663625096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106736022785e1" y3="7.014306120330e-1" z3="2.222815942026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106517359615e1" y3="2.138468857352e0" z3="3.655273566771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227611228278e1" y3="2.861687519807e0" z3="4.077496389536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472094025223e1" y3="1.569816984760e-2" z3="-4.387231401903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351826931370e1" y3="6.936449005803e-1" z3="1.069275251089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347200700888e1" y3="2.151091948168e0" z3="-4.790552807366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474346260429e1" y3="2.904080927725e0" z3="-1.300931660796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724584501059e1" y3="-2.908908960782e-2" z3="-3.413226217467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594024758097e1" y3="7.386642715592e-1" z3="-4.052105361028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599484041145e1" y3="2.168914584999e0" z3="-1.492169479897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719412638728e1" y3="2.837177644993e0" z3="-7.802785773843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969658432718e1" y3="2.547587660945e-2" z3="1.175803147355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846965281367e1" y3="7.396250151924e-1" z3="-1.430776038244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842748325638e1" y3="2.117149965643e0" z3="-1.615906010200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966117212070e1" y3="2.879966479882e0" z3="-2.976204455412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506158677724e-2" y3="4.245201978253e0" z3="3.282906476457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234626043796e0" y3="4.956846904380e0" z3="3.436235860350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230302982090e0" y3="6.383508611843e0" z3="5.077639531135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.719690652968e-4" y3="7.094185558001e0" z3="5.586590180067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496467013946e0" y3="4.274364378596e0" z3="3.790938352432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255583631784e0" y3="4.977961308709e0" z3="4.694534274936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244210790588e0" y3="6.376617947304e0" z3="5.399889379577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477997732934e0" y3="7.110984194736e0" z3="4.082442290161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935496438285e0" y3="4.285155772973e0" z3="1.998954655949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721807140642e0" y3="4.978692506718e0" z3="3.876406588743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731885563882e0" y3="6.400895201527e0" z3="3.381038773938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927500573343e0" y3="7.068857743756e0" z3="8.019010813629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387854724001e0" y3="4.237387200234e0" z3="2.521941819699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151760319192e0" y3="4.959974995540e0" z3="2.419927880923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165789294047e0" y3="6.381260927367e0" z3="1.696248925439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391272172894e0" y3="7.049530039932e0" z3="7.647055675601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844290472887e0" y3="4.255046888999e0" z3="5.468588828311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612936333022e0" y3="4.954116581663e0" z3="4.337004079061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610568299512e0" y3="6.360369736132e0" z3="3.075831541966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851670024344e0" y3="7.050154971651e0" z3="2.741246397408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710012835e1" y3="4.256076595367e0" z3="5.521535384909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107232140020e1" y3="4.969955801215e0" z3="6.352722056833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105696685610e1" y3="6.391511354982e0" z3="5.053075842217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230500227142e1" y3="7.118243602755e0" z3="4.179536190116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475550768925e1" y3="4.304958393972e0" z3="2.627929713795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354541411416e1" y3="4.984299229282e0" z3="4.778901779606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354244202940e1" y3="6.398072719997e0" z3="4.955416217492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000646558e1" y3="7.098841344137e0" z3="3.578276071620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722056436708e1" y3="4.268744540941e0" z3="6.538940553083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598521736124e1" y3="4.987974474684e0" z3="2.005475014633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597557686191e1" y3="6.387944243502e0" z3="2.418482938332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718642985410e1" y3="7.125818293810e0" z3="-6.860765877746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967888928602e1" y3="4.273403015484e0" z3="1.279660015250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843642497171e1" y3="4.938119941273e0" z3="1.440489453240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848419472926e1" y3="6.382817654259e0" z3="-2.031226486858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968765122253e1" y3="7.106734011121e0" z3="3.522668019896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.783222147838e-2" y3="8.492161286415e0" z3="4.022022503190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226984659593e0" y3="9.222517215931e0" z3="3.766831628478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228878240998e0" y3="1.065540720530e1" z3="2.538342011808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.101957668678e-2" y3="1.137660697155e1" z3="5.765032492028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454837546131e0" y3="8.474732139628e0" z3="2.056652390335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200175918975e0" y3="9.166791168093e0" z3="1.209705712723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219812059179e0" y3="1.063957683935e1" z3="-2.015435298623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489984417415e0" y3="1.135724083052e1" z3="1.209115805221e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899748823593e0" y3="8.460155672594e0" z3="-3.629133178700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633129915382e0" y3="9.206028122291e0" z3="-2.441920271584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687653908675e0" y3="1.065414015279e1" z3="-1.099367071502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913962856748e0" y3="1.133695092929e1" z3="1.428025802908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417230636161e0" y3="8.474569228033e0" z3="-2.423366421613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157774283964e0" y3="9.238218717288e0" z3="-3.931710624665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151987498323e0" y3="1.064705771088e1" z3="2.261304657206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362155677099e0" y3="1.131643948543e1" z3="1.956556354652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838624393381e0" y3="8.451041040773e0" z3="-1.520540528869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622694297102e0" y3="9.221702655461e0" z3="4.395107167198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612585203255e0" y3="1.059294014663e1" z3="1.347747316297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857090943519e0" y3="1.131164011629e1" z3="1.637794767249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232216822321e1" y3="8.451164635207e0" z3="5.054820418254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111054074290e1" y3="9.192982128670e0" z3="-2.838952713341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108194782371e1" y3="1.064195207808e1" z3="-2.017616165105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228373120991e1" y3="1.134494857494e1" z3="5.821962108009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338575345e1" y3="8.494971425616e0" z3="9.044065523356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355496883860e1" y3="9.124892424556e0" z3="-2.553187372971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353455379572e1" y3="1.069089743047e1" z3="-2.878267338672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477252443543e1" y3="1.137924339464e1" z3="-1.105199924541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721288896525e1" y3="8.557427102624e0" z3="1.787616567054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598513181277e1" y3="9.236776268999e0" z3="7.416565396627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598682725166e1" y3="1.066511241409e1" z3="9.717977651437e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722354554679e1" y3="1.134027624357e1" z3="1.090814355841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966019214801e1" y3="8.513101172241e0" z3="3.775580385119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842423831933e1" y3="9.231034298594e0" z3="2.968000436485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842659121173e1" y3="1.065646320972e1" z3="2.818786826982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967144379290e1" y3="1.136394346074e1" z3="2.753842149027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.028046837832e-3" y3="1.275571172044e1" z3="-3.363993497375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207513099880e0" y3="1.349781819593e1" z3="1.077922271161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228021608673e0" y3="1.490523572737e1" z3="3.217741280576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.808871698498e-2" y3="1.563742606121e1" z3="-3.414607739307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493282413979e0" y3="1.275272961547e1" z3="6.848956986116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259115501154e0" y3="1.344499475305e1" z3="-2.919320925899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279375321962e0" y3="1.492194984502e1" z3="-3.658232486320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489054822703e0" y3="1.562634669991e1" z3="7.329503994751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911445067267e0" y3="1.274996124807e1" z3="3.144450605016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689341866271e0" y3="1.346464597838e1" z3="2.259231467301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681309556275e0" y3="1.490288419848e1" z3="2.424308523290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912153952975e0" y3="1.560170199622e1" z3="3.492345216152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373634097923e0" y3="1.273821123045e1" z3="3.566763848777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147947419957e0" y3="1.345454526777e1" z3="3.966417944195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151684823916e0" y3="1.487432065264e1" z3="3.791155552678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379299450952e0" y3="1.554989457509e1" z3="2.591703043704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847792108356e0" y3="1.272293286341e1" z3="2.485138975332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601268488793e0" y3="1.344265155398e1" z3="3.071508652257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584330930928e0" y3="1.484650140362e1" z3="2.175806733064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804341415116e0" y3="1.557244069336e1" z3="-1.648092476653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229327618526e1" y3="1.273839074864e1" z3="2.719103270951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106535109092e1" y3="1.341519591264e1" z3="2.402586367521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109198938319e1" y3="1.482936386130e1" z3="-1.009654275527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233348872337e1" y3="1.556563158172e1" z3="4.137468819295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472727005893e1" y3="1.277649315387e1" z3="1.781632393493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352591097009e1" y3="1.346696494631e1" z3="2.787003236947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352145461485e1" y3="1.490291050990e1" z3="2.357237404804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000290004e1" y3="1.563435371848e1" z3="3.109142084580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724953514477e1" y3="1.278273563877e1" z3="-8.831535408244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596033591659e1" y3="1.353015766285e1" z3="-2.090328184789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599497872242e1" y3="1.494508673070e1" z3="3.249412335284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721842737313e1" y3="1.562592811027e1" z3="3.813284299371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968076861119e1" y3="1.278801478052e1" z3="2.342852360684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847631029918e1" y3="1.350920179052e1" z3="2.108194423696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846124178002e1" y3="1.490572659974e1" z3="3.005839075821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969085761525e1" y3="1.561460070115e1" z3="2.467991128875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.371828351398e-3" y3="1.710161896446e1" z3="-1.187049087408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231329621607e0" y3="1.776941484186e1" z3="2.886908273004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216095148106e0" y3="1.918085735976e1" z3="3.155978503659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.173396579686e-2" y3="1.987501482251e1" z3="2.235176780772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473003337793e0" y3="1.702760515834e1" z3="2.295897870200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265869125731e0" y3="1.777023787440e1" z3="1.566578851981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264130820545e0" y3="1.915306503090e1" z3="2.509546667586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503850715779e0" y3="1.986719989792e1" z3="2.636975353109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902050755445e0" y3="1.700477381098e1" z3="3.193581651502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703022970725e0" y3="1.773102323990e1" z3="3.603611826032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717968512503e0" y3="1.915955896708e1" z3="3.142662593300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945387800414e0" y3="1.987829049782e1" z3="2.056938723372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398051011460e0" y3="1.697732157965e1" z3="-8.163093731615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121167089845e0" y3="1.772960253015e1" z3="-9.738549699063e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162590161323e0" y3="1.917629957622e1" z3="1.656693732139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382895506466e0" y3="1.985278933173e1" z3="9.536477480356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848660018959e0" y3="1.703181680566e1" z3="8.801337895196e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642303755508e0" y3="1.773350101795e1" z3="7.679858585562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630202378513e0" y3="1.913193373588e1" z3="9.548800862689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861532195499e0" y3="1.983333606776e1" z3="1.196529499333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230483147266e1" y3="1.698537796407e1" z3="-2.854952108623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106013785377e1" y3="1.771888355930e1" z3="-5.062237685812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108307795745e1" y3="1.912142581993e1" z3="7.230420205216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231482610533e1" y3="1.984829183227e1" z3="1.071562403006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479194821100e1" y3="1.703118018212e1" z3="2.311021692115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358846811782e1" y3="1.774131570010e1" z3="-1.834805810762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354640226104e1" y3="1.917943985818e1" z3="3.799757401328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475703640059e1" y3="1.987674571878e1" z3="3.414658837070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722582030431e1" y3="1.704390775519e1" z3="4.388079741450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599890286629e1" y3="1.774808264729e1" z3="3.273961482515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600578874951e1" y3="1.916284670224e1" z3="1.271164136572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721714182755e1" y3="1.984225787767e1" z3="8.056996223710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968606589596e1" y3="1.705108378710e1" z3="3.482498314701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845401330956e1" y3="1.775981198910e1" z3="4.314029185318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844580848340e1" y3="1.917051431737e1" z3="2.998449656326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967391803902e1" y3="1.989098327228e1" z3="2.370688489812e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.287844316522e-1" y3="1.653013979142e1" z3="-1.474277570113e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678843704803e0" y3="1.730055071067e1" z3="-1.305036270546e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304918067097e1" y3="1.734322472849e1" z3="-1.485357545551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391959303716e0" y3="1.413438528977e1" z3="-1.578877114094e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042039435416e1" y3="1.510021118794e1" z3="-1.391962050347e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659340064877e1" y3="1.323725657824e1" z3="-1.306432758214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.152289395253e0" y3="9.765669023101e0" z3="-1.355565345351e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904504782224e0" y3="8.877134702588e0" z3="-1.576722508475e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351644401864e1" y3="9.889188942485e0" z3="-1.478926801617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109167948338e0" y3="8.737739034351e0" z3="-1.547750823621e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043474162615e1" y3="8.712129994719e0" z3="-1.477543369836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788319214004e1" y3="6.767475138170e0" z3="-1.295151337856e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765623878265e0" y3="2.622351321619e0" z3="-1.567255857723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.510727309779e0" y3="2.635566293108e0" z3="-1.521318480390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394309989473e1" y3="2.632190900005e0" z3="-1.347238620343e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287616348492e0" y3="1.483694340793e0" z3="-1.431582994560e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769940403598e0" y3="1.524358832720e0" z3="-1.400456461537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658465335581e1" y3="2.481877119411e-1" z3="-1.604281906148e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.0146,.0272;-1.188,.6953,-.0924;-1.1527,2.142,-.3459;.0325,2.8912,.0582;2.5152,-.0049,.0695;1.2708,.6826,-.227;1.277,2.1946,-.1476;2.5163,2.8706,.1653;4.9508,.0173,.0338;3.7089,.7208,-.0087;3.6864,2.1443,-.0027;4.9056,2.8916,-.2138;7.3775,-.0151,-.0529;6.1799,.6885,-.1325;6.2113,2.141,-.3633;7.4016,2.8733,.0317;9.8829,-.0168,.1032;8.6492,.6846,-.23;8.6611,2.1882,-.0863;9.8645,2.8528,.3773;12.3042,-.0104,.2162;11.0674,.7014,.2223;11.0652,2.1385,.3655;12.2761,2.8617,.4077;14.7209,.0157,-.0439;13.5183,.6936,.1069;13.472,2.1511,-.0479;14.7435,2.9041,-.1301;17.2458,-.0291,-.3413;15.9402,.7387,-.4052;15.9948,2.1689,-.1492;17.1941,2.8372,-.078;19.6966,.0255,.0118;18.4697,.7396,-.1431;18.4275,2.1171,-.1616;19.6612,2.88,-.2976;.0151,4.2452,.3283;-1.2346,4.9568,.3436;-1.2303,6.3835,.5078;-.001,7.0942,.5587;2.4965,4.2744,.3791;1.2556,4.978,.4695;1.2442,6.3766,.54;2.478,7.111,.4082;4.9355,4.2852,.1999;3.7218,4.9787,.3876;3.7319,6.4009,.3381;4.9275,7.0689,.0802;7.3879,4.2374,.2522;6.1518,4.96,.242;6.1658,6.3813,.1696;7.3913,7.0495,.0765;9.8443,4.255,.5469;8.6129,4.9541,.4337;8.6106,6.3604,.3076;9.8517,7.0502,.2741;12.2971,4.2561,.5522;11.0723,4.97,.6353;11.057,6.3915,.5053;12.305,7.1182,.418;14.7555,4.305,.2628;13.5454,4.9843,.4779;13.5424,6.3981,.4955;14.77,7.0988,.3578;17.2206,4.2687,.0654;15.9852,4.988,.2005;15.9756,6.3879,.2418;17.1864,7.1258,-.0686;19.6789,4.2734,.128;18.4364,4.9381,.144;18.4842,6.3828,-.0203;19.6877,7.1067,.3523;-.0278,8.4922,.4022;-1.227,9.2225,.3767;-1.2289,10.6554,.2538;-.021,11.3766,.0577;2.4548,8.4747,.2057;1.2002,9.1668,.0121;1.2198,10.6396,-.2015;2.49,11.3572,.0012;4.8997,8.4602,-.3629;3.6331,9.206,-.2442;3.6877,10.6541,-.011;4.914,11.337,.1428;7.4172,8.4746,-.2423;6.1578,9.2382,-.3932;6.152,10.6471,.0226;7.3622,11.3164,.1957;9.8386,8.451,-.1521;8.6227,9.2217,.044;8.6126,10.5929,.1348;9.8571,11.3116,.1638;12.3222,8.4512,.0505;11.1105,9.193,-.2839;11.0819,10.642,-.0202;12.2837,11.3449,.0582;14.7934,8.495,.0904;13.555,9.1249,-.2553;13.5346,10.6909,-.2878;14.7725,11.3792,-.0111;17.2129,8.5574,.1788;15.9851,9.2368,.0742;15.9868,10.6651,.0097;17.2235,11.3403,.1091;19.6602,8.5131,.3776;18.4242,9.231,.2968;18.4266,10.6565,.2819;19.6714,11.3639,.2754;-.008,12.7557,-.0336;-1.2075,13.4978,.1078;-1.228,14.9052,.0322;-.0181,15.6374,-.3415;2.4933,12.7527,.0685;1.2591,13.445,-.2919;1.2794,14.9219,-.3658;2.4891,15.6263,.0733;4.9114,12.75,.3144;3.6893,13.4646,.2259;3.6813,14.9029,.2424;4.9122,15.6017,.3492;7.3736,12.7382,.3567;6.1479,13.4545,.3966;6.1517,14.8743,.3791;7.3793,15.5499,.2592;9.8478,12.7229,.2485;8.6013,13.4427,.3072;8.5843,14.8465,.2176;9.8043,15.5724,-.1648;12.2933,12.7384,.2719;11.0654,13.4152,.2403;11.092,14.8294,-.101;12.3335,15.5656,.0414;14.7273,12.7765,.1782;13.5259,13.467,.2787;13.5215,14.9029,.2357;14.77,15.6344,.3109;17.2495,12.7827,-.0883;15.9603,13.5302,-.0209;15.995,14.9451,.3249;17.2184,15.6259,.3813;19.6808,12.788,.2343;18.4763,13.5092,.2108;18.4612,14.9057,.3006;19.6909,15.6146,.2468;-.0014,17.1016,-.1187;-1.2313,17.7694,.2887;-1.2161,19.1809,.3156;.0217,19.875,.2235;2.473,17.0276,.2296;1.2659,17.7702,.1567;1.2641,19.1531,.251;2.5039,19.8672,.2637;4.9021,17.0048,.3194;3.703,17.731,.3604;3.718,19.1596,.3143;4.9454,19.8783,.2057;7.3981,16.9773,-.0816;6.1212,17.7296,-.0097;6.1626,19.1763,.1657;7.3829,19.8528,.0954;9.8487,17.0318,.0088;8.6423,17.7335,.0768;8.6302,19.1319,.0955;9.8615,19.8333,.1197;12.3048,16.9854,-.2855;11.0601,17.7189,-.0506;11.0831,19.1214,.0723;12.3148,19.8483,.1072;14.7919,17.0312,.2311;13.5885,17.7413,-.1835;13.5464,19.1794,.038;14.757,19.8767,.0341;17.2258,17.0439,.4388;15.9989,17.7481,.3274;16.0058,19.1628,.1271;17.2171,19.8423,.0806;19.6861,17.0511,.3482;18.454,17.7598,.4314;18.4458,19.1705,.2998;19.6739,19.891,.2371;-.1288,16.5301,-1.4743;6.6788,17.3006,-1.305;13.0492,17.3432,-1.4854;1.392,14.1344,-1.5789;10.4204,15.1002,-1.392;16.5934,13.2373,-1.3064;1.1523,9.7657,-1.3556;6.9045,8.8771,-1.5767;13.5164,9.8892,-1.4789;4.1092,8.7377,-1.5478;10.4347,8.7121,-1.4775;17.8832,6.7675,-1.2952;-1.7656,2.6224,-1.5673;5.5107,2.6356,-1.5213;13.9431,2.6322,-1.3472;1.2876,1.4837,-1.4316;8.7699,1.5244,-1.4005;16.5847,.2482,-1.6043;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="147">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.253965766284e-2" y3="-1.456562415483e-2" z3="2.723211325912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187961106282e0" y3="6.953480806893e-1" z3="-9.239283277101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152732669829e0" y3="2.141957624181e0" z3="-3.458565155811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.249033603138e-2" y3="2.891182046108e0" z3="5.819800561368e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515183141658e0" y3="-4.922138702451e-3" z3="6.949685907777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270809346388e0" y3="6.825694515103e-1" z3="-2.269776772365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276994759933e0" y3="2.194560065117e0" z3="-1.476327815082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516337302113e0" y3="2.870605996070e0" z3="1.652922994506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950775295609e0" y3="1.726072401560e-2" z3="3.378119491787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708920700477e0" y3="7.207884319826e-1" z3="-8.681331345107e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686361454069e0" y3="2.144337400152e0" z3="-2.749932740477e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905613583842e0" y3="2.891587884378e0" z3="-2.138150580681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377499124733e0" y3="-1.514073379881e-2" z3="-5.291812463102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179941558668e0" y3="6.885061548708e-1" z3="-1.325114568220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.211284709861e0" y3="2.141008296538e0" z3="-3.632571782737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401620786169e0" y3="2.873326434176e0" z3="3.171123953581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882853734680e0" y3="-1.679776073684e-2" z3="1.032337682114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649193764623e0" y3="6.846462289105e-1" z3="-2.300091035134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661136902797e0" y3="2.188243200589e0" z3="-8.627404484134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864481138599e0" y3="2.852777427223e0" z3="3.772692137439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230422976152e1" y3="-1.043619632529e-2" z3="2.161663625096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106736022785e1" y3="7.014306120330e-1" z3="2.222815942026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106517359615e1" y3="2.138468857352e0" z3="3.655273566771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227611228278e1" y3="2.861687519807e0" z3="4.077496389536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472094025223e1" y3="1.569816984760e-2" z3="-4.387231401903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351826931370e1" y3="6.936449005803e-1" z3="1.069275251089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347200700888e1" y3="2.151091948168e0" z3="-4.790552807366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474346260429e1" y3="2.904080927725e0" z3="-1.300931660796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724584501059e1" y3="-2.908908960782e-2" z3="-3.413226217467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594024758097e1" y3="7.386642715592e-1" z3="-4.052105361028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599484041145e1" y3="2.168914584999e0" z3="-1.492169479897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719412638728e1" y3="2.837177644993e0" z3="-7.802785773843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969658432718e1" y3="2.547587660945e-2" z3="1.175803147355e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846965281367e1" y3="7.396250151924e-1" z3="-1.430776038244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842748325638e1" y3="2.117149965643e0" z3="-1.615906010200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966117212070e1" y3="2.879966479882e0" z3="-2.976204455412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506158677724e-2" y3="4.245201978253e0" z3="3.282906476457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234626043796e0" y3="4.956846904380e0" z3="3.436235860350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230302982090e0" y3="6.383508611843e0" z3="5.077639531135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.719690652968e-4" y3="7.094185558001e0" z3="5.586590180067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496467013946e0" y3="4.274364378596e0" z3="3.790938352432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255583631784e0" y3="4.977961308709e0" z3="4.694534274936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244210790588e0" y3="6.376617947304e0" z3="5.399889379577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477997732934e0" y3="7.110984194736e0" z3="4.082442290161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935496438285e0" y3="4.285155772973e0" z3="1.998954655949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721807140642e0" y3="4.978692506718e0" z3="3.876406588743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731885563882e0" y3="6.400895201527e0" z3="3.381038773938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927500573343e0" y3="7.068857743756e0" z3="8.019010813629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387854724001e0" y3="4.237387200234e0" z3="2.521941819699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151760319192e0" y3="4.959974995540e0" z3="2.419927880923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165789294047e0" y3="6.381260927367e0" z3="1.696248925439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391272172894e0" y3="7.049530039932e0" z3="7.647055675601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844290472887e0" y3="4.255046888999e0" z3="5.468588828311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612936333022e0" y3="4.954116581663e0" z3="4.337004079061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610568299512e0" y3="6.360369736132e0" z3="3.075831541966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851670024344e0" y3="7.050154971651e0" z3="2.741246397408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710012835e1" y3="4.256076595367e0" z3="5.521535384909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107232140020e1" y3="4.969955801215e0" z3="6.352722056833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105696685610e1" y3="6.391511354982e0" z3="5.053075842217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230500227142e1" y3="7.118243602755e0" z3="4.179536190116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475550768925e1" y3="4.304958393972e0" z3="2.627929713795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354541411416e1" y3="4.984299229282e0" z3="4.778901779606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354244202940e1" y3="6.398072719997e0" z3="4.955416217492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000646558e1" y3="7.098841344137e0" z3="3.578276071620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722056436708e1" y3="4.268744540941e0" z3="6.538940553083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598521736124e1" y3="4.987974474684e0" z3="2.005475014633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597557686191e1" y3="6.387944243502e0" z3="2.418482938332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718642985410e1" y3="7.125818293810e0" z3="-6.860765877746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967888928602e1" y3="4.273403015484e0" z3="1.279660015250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843642497171e1" y3="4.938119941273e0" z3="1.440489453240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848419472926e1" y3="6.382817654259e0" z3="-2.031226486858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968765122253e1" y3="7.106734011121e0" z3="3.522668019896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.783222147838e-2" y3="8.492161286415e0" z3="4.022022503190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226984659593e0" y3="9.222517215931e0" z3="3.766831628478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228878240998e0" y3="1.065540720530e1" z3="2.538342011808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.101957668678e-2" y3="1.137660697155e1" z3="5.765032492028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454837546131e0" y3="8.474732139628e0" z3="2.056652390335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200175918975e0" y3="9.166791168093e0" z3="1.209705712723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219812059179e0" y3="1.063957683935e1" z3="-2.015435298623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489984417415e0" y3="1.135724083052e1" z3="1.209115805221e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899748823593e0" y3="8.460155672594e0" z3="-3.629133178700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633129915382e0" y3="9.206028122291e0" z3="-2.441920271584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687653908675e0" y3="1.065414015279e1" z3="-1.099367071502e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913962856748e0" y3="1.133695092929e1" z3="1.428025802908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417230636161e0" y3="8.474569228033e0" z3="-2.423366421613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157774283964e0" y3="9.238218717288e0" z3="-3.931710624665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151987498323e0" y3="1.064705771088e1" z3="2.261304657206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362155677099e0" y3="1.131643948543e1" z3="1.956556354652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838624393381e0" y3="8.451041040773e0" z3="-1.520540528869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622694297102e0" y3="9.221702655461e0" z3="4.395107167198e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612585203255e0" y3="1.059294014663e1" z3="1.347747316297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857090943519e0" y3="1.131164011629e1" z3="1.637794767249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232216822321e1" y3="8.451164635207e0" z3="5.054820418254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111054074290e1" y3="9.192982128670e0" z3="-2.838952713341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108194782371e1" y3="1.064195207808e1" z3="-2.017616165105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228373120991e1" y3="1.134494857494e1" z3="5.821962108009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338575345e1" y3="8.494971425616e0" z3="9.044065523356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355496883860e1" y3="9.124892424556e0" z3="-2.553187372971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353455379572e1" y3="1.069089743047e1" z3="-2.878267338672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477252443543e1" y3="1.137924339464e1" z3="-1.105199924541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721288896525e1" y3="8.557427102624e0" z3="1.787616567054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598513181277e1" y3="9.236776268999e0" z3="7.416565396627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598682725166e1" y3="1.066511241409e1" z3="9.717977651437e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722354554679e1" y3="1.134027624357e1" z3="1.090814355841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966019214801e1" y3="8.513101172241e0" z3="3.775580385119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842423831933e1" y3="9.231034298594e0" z3="2.968000436485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842659121173e1" y3="1.065646320972e1" z3="2.818786826982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967144379290e1" y3="1.136394346074e1" z3="2.753842149027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.028046837832e-3" y3="1.275571172044e1" z3="-3.363993497375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207513099880e0" y3="1.349781819593e1" z3="1.077922271161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228021608673e0" y3="1.490523572737e1" z3="3.217741280576e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.808871698498e-2" y3="1.563742606121e1" z3="-3.414607739307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493282413979e0" y3="1.275272961547e1" z3="6.848956986116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259115501154e0" y3="1.344499475305e1" z3="-2.919320925899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279375321962e0" y3="1.492194984502e1" z3="-3.658232486320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489054822703e0" y3="1.562634669991e1" z3="7.329503994751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911445067267e0" y3="1.274996124807e1" z3="3.144450605016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689341866271e0" y3="1.346464597838e1" z3="2.259231467301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681309556275e0" y3="1.490288419848e1" z3="2.424308523290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912153952975e0" y3="1.560170199622e1" z3="3.492345216152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373634097923e0" y3="1.273821123045e1" z3="3.566763848777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147947419957e0" y3="1.345454526777e1" z3="3.966417944195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151684823916e0" y3="1.487432065264e1" z3="3.791155552678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379299450952e0" y3="1.554989457509e1" z3="2.591703043704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847792108356e0" y3="1.272293286341e1" z3="2.485138975332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601268488793e0" y3="1.344265155398e1" z3="3.071508652257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584330930928e0" y3="1.484650140362e1" z3="2.175806733064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804341415116e0" y3="1.557244069336e1" z3="-1.648092476653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229327618526e1" y3="1.273839074864e1" z3="2.719103270951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106535109092e1" y3="1.341519591264e1" z3="2.402586367521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109198938319e1" y3="1.482936386130e1" z3="-1.009654275527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233348872337e1" y3="1.556563158172e1" z3="4.137468819295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472727005893e1" y3="1.277649315387e1" z3="1.781632393493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352591097009e1" y3="1.346696494631e1" z3="2.787003236947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352145461485e1" y3="1.490291050990e1" z3="2.357237404804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000290004e1" y3="1.563435371848e1" z3="3.109142084580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724953514477e1" y3="1.278273563877e1" z3="-8.831535408244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596033591659e1" y3="1.353015766285e1" z3="-2.090328184789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599497872242e1" y3="1.494508673070e1" z3="3.249412335284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721842737313e1" y3="1.562592811027e1" z3="3.813284299371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968076861119e1" y3="1.278801478052e1" z3="2.342852360684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847631029918e1" y3="1.350920179052e1" z3="2.108194423696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846124178002e1" y3="1.490572659974e1" z3="3.005839075821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969085761525e1" y3="1.561460070115e1" z3="2.467991128875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.371828351398e-3" y3="1.710161896446e1" z3="-1.187049087408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231329621607e0" y3="1.776941484186e1" z3="2.886908273004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216095148106e0" y3="1.918085735976e1" z3="3.155978503659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.173396579686e-2" y3="1.987501482251e1" z3="2.235176780772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473003337793e0" y3="1.702760515834e1" z3="2.295897870200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265869125731e0" y3="1.777023787440e1" z3="1.566578851981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264130820545e0" y3="1.915306503090e1" z3="2.509546667586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503850715779e0" y3="1.986719989792e1" z3="2.636975353109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902050755445e0" y3="1.700477381098e1" z3="3.193581651502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703022970725e0" y3="1.773102323990e1" z3="3.603611826032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717968512503e0" y3="1.915955896708e1" z3="3.142662593300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945387800414e0" y3="1.987829049782e1" z3="2.056938723372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398051011460e0" y3="1.697732157965e1" z3="-8.163093731615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121167089845e0" y3="1.772960253015e1" z3="-9.738549699063e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162590161323e0" y3="1.917629957622e1" z3="1.656693732139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382895506466e0" y3="1.985278933173e1" z3="9.536477480356e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848660018959e0" y3="1.703181680566e1" z3="8.801337895196e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642303755508e0" y3="1.773350101795e1" z3="7.679858585562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630202378513e0" y3="1.913193373588e1" z3="9.548800862689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861532195499e0" y3="1.983333606776e1" z3="1.196529499333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230483147266e1" y3="1.698537796407e1" z3="-2.854952108623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106013785377e1" y3="1.771888355930e1" z3="-5.062237685812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108307795745e1" y3="1.912142581993e1" z3="7.230420205216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231482610533e1" y3="1.984829183227e1" z3="1.071562403006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479194821100e1" y3="1.703118018212e1" z3="2.311021692115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358846811782e1" y3="1.774131570010e1" z3="-1.834805810762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354640226104e1" y3="1.917943985818e1" z3="3.799757401328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475703640059e1" y3="1.987674571878e1" z3="3.414658837070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722582030431e1" y3="1.704390775519e1" z3="4.388079741450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599890286629e1" y3="1.774808264729e1" z3="3.273961482515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600578874951e1" y3="1.916284670224e1" z3="1.271164136572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721714182755e1" y3="1.984225787767e1" z3="8.056996223710e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968606589596e1" y3="1.705108378710e1" z3="3.482498314701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845401330956e1" y3="1.775981198910e1" z3="4.314029185318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844580848340e1" y3="1.917051431737e1" z3="2.998449656326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967391803902e1" y3="1.989098327228e1" z3="2.370688489812e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.287844316522e-1" y3="1.653013979142e1" z3="-1.474277570113e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678843704803e0" y3="1.730055071067e1" z3="-1.305036270546e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304918067097e1" y3="1.734322472849e1" z3="-1.485357545551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391959303716e0" y3="1.413438528977e1" z3="-1.578877114094e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042039435416e1" y3="1.510021118794e1" z3="-1.391962050347e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659340064877e1" y3="1.323725657824e1" z3="-1.306432758214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.152289395253e0" y3="9.765669023101e0" z3="-1.355565345351e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904504782224e0" y3="8.877134702588e0" z3="-1.576722508475e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351644401864e1" y3="9.889188942485e0" z3="-1.478926801617e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109167948338e0" y3="8.737739034351e0" z3="-1.547750823621e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043474162615e1" y3="8.712129994719e0" z3="-1.477543369836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788319214004e1" y3="6.767475138170e0" z3="-1.295151337856e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765623878265e0" y3="2.622351321619e0" z3="-1.567255857723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.510727309779e0" y3="2.635566293108e0" z3="-1.521318480390e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394309989473e1" y3="2.632190900005e0" z3="-1.347238620343e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287616348492e0" y3="1.483694340793e0" z3="-1.431582994560e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769940403598e0" y3="1.524358832720e0" z3="-1.400456461537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658465335581e1" y3="2.481877119411e-1" z3="-1.604281906148e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.0146,.0272;-1.188,.6953,-.0924;-1.1527,2.142,-.3459;.0325,2.8912,.0582;2.5152,-.0049,.0695;1.2708,.6826,-.227;1.277,2.1946,-.1476;2.5163,2.8706,.1653;4.9508,.0173,.0338;3.7089,.7208,-.0087;3.6864,2.1443,-.0027;4.9056,2.8916,-.2138;7.3775,-.0151,-.0529;6.1799,.6885,-.1325;6.2113,2.141,-.3633;7.4016,2.8733,.0317;9.8829,-.0168,.1032;8.6492,.6846,-.23;8.6611,2.1882,-.0863;9.8645,2.8528,.3773;12.3042,-.0104,.2162;11.0674,.7014,.2223;11.0652,2.1385,.3655;12.2761,2.8617,.4077;14.7209,.0157,-.0439;13.5183,.6936,.1069;13.472,2.1511,-.0479;14.7435,2.9041,-.1301;17.2458,-.0291,-.3413;15.9402,.7387,-.4052;15.9948,2.1689,-.1492;17.1941,2.8372,-.078;19.6966,.0255,.0118;18.4697,.7396,-.1431;18.4275,2.1171,-.1616;19.6612,2.88,-.2976;.0151,4.2452,.3283;-1.2346,4.9568,.3436;-1.2303,6.3835,.5078;-.001,7.0942,.5587;2.4965,4.2744,.3791;1.2556,4.978,.4695;1.2442,6.3766,.54;2.478,7.111,.4082;4.9355,4.2852,.1999;3.7218,4.9787,.3876;3.7319,6.4009,.3381;4.9275,7.0689,.0802;7.3879,4.2374,.2522;6.1518,4.96,.242;6.1658,6.3813,.1696;7.3913,7.0495,.0765;9.8443,4.255,.5469;8.6129,4.9541,.4337;8.6106,6.3604,.3076;9.8517,7.0502,.2741;12.2971,4.2561,.5522;11.0723,4.97,.6353;11.057,6.3915,.5053;12.305,7.1182,.418;14.7555,4.305,.2628;13.5454,4.9843,.4779;13.5424,6.3981,.4955;14.77,7.0988,.3578;17.2206,4.2687,.0654;15.9852,4.988,.2005;15.9756,6.3879,.2418;17.1864,7.1258,-.0686;19.6789,4.2734,.128;18.4364,4.9381,.144;18.4842,6.3828,-.0203;19.6877,7.1067,.3523;-.0278,8.4922,.4022;-1.227,9.2225,.3767;-1.2289,10.6554,.2538;-.021,11.3766,.0577;2.4548,8.4747,.2057;1.2002,9.1668,.0121;1.2198,10.6396,-.2015;2.49,11.3572,.0012;4.8997,8.4602,-.3629;3.6331,9.206,-.2442;3.6877,10.6541,-.011;4.914,11.337,.1428;7.4172,8.4746,-.2423;6.1578,9.2382,-.3932;6.152,10.6471,.0226;7.3622,11.3164,.1957;9.8386,8.451,-.1521;8.6227,9.2217,.044;8.6126,10.5929,.1348;9.8571,11.3116,.1638;12.3222,8.4512,.0505;11.1105,9.193,-.2839;11.0819,10.642,-.0202;12.2837,11.3449,.0582;14.7934,8.495,.0904;13.555,9.1249,-.2553;13.5346,10.6909,-.2878;14.7725,11.3792,-.0111;17.2129,8.5574,.1788;15.9851,9.2368,.0742;15.9868,10.6651,.0097;17.2235,11.3403,.1091;19.6602,8.5131,.3776;18.4242,9.231,.2968;18.4266,10.6565,.2819;19.6714,11.3639,.2754;-.008,12.7557,-.0336;-1.2075,13.4978,.1078;-1.228,14.9052,.0322;-.0181,15.6374,-.3415;2.4933,12.7527,.0685;1.2591,13.445,-.2919;1.2794,14.9219,-.3658;2.4891,15.6263,.0733;4.9114,12.75,.3144;3.6893,13.4646,.2259;3.6813,14.9029,.2424;4.9122,15.6017,.3492;7.3736,12.7382,.3567;6.1479,13.4545,.3966;6.1517,14.8743,.3791;7.3793,15.5499,.2592;9.8478,12.7229,.2485;8.6013,13.4427,.3072;8.5843,14.8465,.2176;9.8043,15.5724,-.1648;12.2933,12.7384,.2719;11.0654,13.4152,.2403;11.092,14.8294,-.101;12.3335,15.5656,.0414;14.7273,12.7765,.1782;13.5259,13.467,.2787;13.5215,14.9029,.2357;14.77,15.6344,.3109;17.2495,12.7827,-.0883;15.9603,13.5302,-.0209;15.995,14.9451,.3249;17.2184,15.6259,.3813;19.6808,12.788,.2343;18.4763,13.5092,.2108;18.4612,14.9057,.3006;19.6909,15.6146,.2468;-.0014,17.1016,-.1187;-1.2313,17.7694,.2887;-1.2161,19.1809,.3156;.0217,19.875,.2235;2.473,17.0276,.2296;1.2659,17.7702,.1567;1.2641,19.1531,.251;2.5039,19.8672,.2637;4.9021,17.0048,.3194;3.703,17.731,.3604;3.718,19.1596,.3143;4.9454,19.8783,.2057;7.3981,16.9773,-.0816;6.1212,17.7296,-.0097;6.1626,19.1763,.1657;7.3829,19.8528,.0954;9.8487,17.0318,.0088;8.6423,17.7335,.0768;8.6302,19.1319,.0955;9.8615,19.8333,.1197;12.3048,16.9854,-.2855;11.0601,17.7189,-.0506;11.0831,19.1214,.0723;12.3148,19.8483,.1072;14.7919,17.0312,.2311;13.5885,17.7413,-.1835;13.5464,19.1794,.038;14.757,19.8767,.0341;17.2258,17.0439,.4388;15.9989,17.7481,.3274;16.0058,19.1628,.1271;17.2171,19.8423,.0806;19.6861,17.0511,.3482;18.454,17.7598,.4314;18.4458,19.1705,.2998;19.6739,19.891,.2371;-.1288,16.5301,-1.4743;6.6788,17.3006,-1.305;13.0492,17.3432,-1.4854;1.392,14.1344,-1.5789;10.4204,15.1002,-1.392;16.5934,13.2373,-1.3064;1.1523,9.7657,-1.3556;6.9045,8.8771,-1.5767;13.5164,9.8892,-1.4789;4.1092,8.7377,-1.5478;10.4347,8.7121,-1.4775;17.8832,6.7675,-1.2952;-1.7656,2.6224,-1.5673;5.5107,2.6356,-1.5213;13.9431,2.6322,-1.3472;1.2876,1.4837,-1.4316;8.7699,1.5244,-1.4005;16.5847,.2482,-1.6043;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6045855</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5994839</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6438840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5970933</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0384939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6033451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5999071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6034668</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6012904</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300229</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6033288</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6021980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6033034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6026882</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304348</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6032887</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6028794</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303929</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6032334</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6030350</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6032474</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6031504</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304262</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.603096</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.210819569160e-2 -4.886424234650e-3 1.957541046493e-3 -1.756059409375e-2 -8.844612411594e-3 8.129122001215e-3 2.287324421873e-2 -2.023394762883e-2 -6.996808694808e-3 1.375643381611e-2 4.189606964999e-2 -1.138347783807e-2 8.936072325733e-3 9.545673433319e-3 -8.984876927218e-3 -1.246754646816e-2 -5.117309171208e-3 -1.272521212688e-2 2.586603224448e-2 4.224275088692e-4 -3.832321573290e-3 -1.990511464606e-2 3.342553399650e-3 -4.769362678744e-3 -1.323191373668e-3 2.258152225647e-2 -1.023823986680e-2 1.331030370973e-2 1.625746422397e-2 -1.334617545609e-3 2.476736398904e-2 -1.698763364434e-2 -2.292744485051e-2 3.443507298629e-2 1.758406911607e-2 -4.851757162436e-3 -1.408185275122e-2 3.492185655595e-2 6.115959961267e-3 5.222229750362e-2 -6.610857800281e-3 1.756745168024e-2 -3.513901461650e-2 3.608539467083e-2 1.349636970938e-2 6.299125205578e-3 -2.322820167064e-3 9.125667700491e-3 -2.085713403077e-2 -2.587267106648e-3 
1.369755853521e-2 2.719905050008e-2 1.334543621964e-2 2.130014848266e-2 2.616796600490e-4 -1.256238816872e-2 -2.452298249335e-3 3.286035165577e-3 8.028748126996e-3 -1.216462966755e-2 -1.405938419816e-2 -1.620641949178e-2 -1.780523983712e-3 3.368065468478e-3 -1.259275093224e-2 1.507560642047e-2 2.952204174041e-2 2.827762470340e-2 -3.575836555772e-3 5.504146902344e-3 -2.043885800298e-2 -1.993707686665e-2 -1.345118247750e-3 2.819212350465e-2 -1.445990640901e-2 7.521568380657e-3 8.791004476378e-3 -2.441784599304e-3 -1.381090694528e-2 1.102037397111e-2 -1.283629652734e-2 7.180917444540e-4 -4.867442833455e-2 -8.898726543390e-3 1.806028612456e-2 3.050755964192e-2 1.285463720495e-2 -3.731082597921e-2 8.773272825128e-3 1.355603233735e-2 -6.397766775986e-3 -2.857593055417e-3 2.327413565780e-4 2.383395430830e-2 -8.468113559496e-3 1.219485612692e-2 -1.682581448845e-2 -1.450273775371e-2 -2.018578915491e-2 -5.047057899083e-3 1.926006167539e-2 -6.556363953122e-3 -2.384706087975e-2 -1.427904300314e-2 9.970379480107e-3 
-1.458075878070e-2 -1.021355484930e-3 -1.067704556186e-3 2.763964275547e-3 -2.454189008576e-2 -1.181477031979e-2 1.106399204195e-2 3.333359437302e-2 2.299975526683e-2 -1.903341674208e-2 -3.849888746399e-3 9.061289385190e-3 -1.706792461248e-3 -3.547823186128e-2 -2.463168637446e-2 1.343454910261e-2 -1.178634605028e-2 2.384559292063e-3 -7.613553104258e-3 -1.500572344771e-2 -2.003590559839e-2 -5.648512385463e-3 1.480499093453e-3 -2.023558484477e-2 -1.087371146671e-2 -9.683325227073e-3 -5.620864227995e-3 2.146362033824e-2 -3.217064415773e-2 -2.121193959758e-2 -1.795954127789e-2 -2.333502808296e-2 -1.273105507466e-2 -1.707093147879e-3 3.188599467510e-2 1.986314171402e-2 1.542578594464e-2 -3.742481240172e-4 7.792780860889e-3 -3.396849396704e-3 -2.382463044814e-3 1.338924271524e-2 -1.003686759464e-2 3.295917687685e-2 -9.502492363746e-3 -1.261012578130e-2 1.119851943086e-2 -3.876697659203e-3 6.239690621710e-3 -1.868196855476e-3 9.007459186797e-3 9.537993158842e-3 -1.506125471733e-2 1.783403588251e-2 2.946252351456e-2 
1.724613262724e-2 4.742871493386e-3 -1.434522211013e-2 -1.574378096076e-2 -2.392394369833e-3 -4.804347025021e-2 9.667188068224e-3 7.360458657708e-3 -8.150873714669e-3 -6.062374230398e-3 -2.936585634869e-2 4.100722522075e-3 2.370883825868e-2 -7.466410828505e-3 2.872338143255e-3 -1.163637171381e-2 -2.341048917204e-2 -2.204926477996e-2 7.247936333488e-3 -2.681913106841e-2 -2.565588233408e-2 3.906678313480e-2 1.000160904687e-2 6.639848448540e-3 -1.273229232275e-2 -1.566427050833e-2 -2.446193197498e-3 1.882738147277e-3 4.665958884810e-3 2.044564349549e-2 -8.394787130829e-3 1.282045588483e-2 -3.408360912699e-2 -2.291639713718e-3 -2.811972086627e-2 3.509655895324e-2 -2.341087132307e-3 -1.038171496004e-2 9.048455351562e-3 7.886221891696e-3 4.254790128231e-3 2.961241289143e-4 4.000250777548e-3 1.878672047073e-2 -2.072493031714e-2 1.554778643880e-3 -1.671993112726e-3 2.477388130223e-2 -8.871650071289e-3 -6.081835654723e-3 -1.754356185325e-2 2.896924021344e-3 -4.912042723561e-3 6.599564115697e-3 1.169664743869e-2 
2.263853370718e-2 3.438324356672e-2 1.458223939818e-2 -1.072439465162e-2 -3.963365526534e-2 -3.133067893884e-2 -1.051419684638e-2 1.877608922308e-2 6.413148182603e-3 -1.174966452496e-2 -1.339376186344e-2 -1.883724569259e-2 -1.355871373459e-2 -3.608912292431e-2 9.588486673599e-3 -1.924062027744e-3 1.900702481810e-2 -1.946968600799e-2 1.966534747793e-2 -1.039171117966e-2 1.362476867343e-2 7.003031808694e-3 2.939473382856e-2 -2.864735107211e-2 -1.158168410427e-2 1.064175556481e-2 -5.255061493277e-3 2.619578111161e-2 -9.660774281672e-3 2.236798418584e-2 1.387054150203e-2 -2.845857756907e-2 2.979341553428e-3 -5.134227343603e-3 3.147855235591e-3 1.810229340512e-2 -6.642186364676e-3 -1.759570250015e-2 1.496488613392e-2 -9.728303751390e-3 6.798167601069e-3 -9.322035765778e-3 4.859720745222e-3 2.496961757439e-2 1.158653334434e-2 -4.294429932031e-2 -1.567208842901e-2 -2.406796944991e-2 -2.718086113700e-2 -9.756188628497e-3 2.060442959161e-2 1.915989061712e-2 -5.745610477774e-3 -5.033088258721e-2 -9.933590512001e-3 
3.825593936705e-3 8.174366675053e-3 5.713059280925e-3 1.482707736491e-2 5.353634451749e-4 -5.102396057741e-3 1.632157294628e-2 -9.089585310476e-3 2.449147378738e-2 1.415348258521e-2 1.487240488008e-2 -1.112377316570e-2 -4.056342881842e-2 -8.473385622740e-3 -6.966766114003e-3 1.493806747828e-2 2.979667321891e-2 -2.165029540008e-2 1.710264423669e-2 -1.983101919306e-3 1.783205951760e-2 -3.368191360285e-3 -1.705288016730e-2 1.656781000470e-2 7.516390785859e-3 -1.877456295653e-3 6.475776822286e-3 -1.999026760857e-4 2.688250004112e-2 1.207307561404e-3 1.402675668063e-2 2.299892122176e-2 -4.203079603447e-3 -1.006044699680e-2 -5.722052382871e-3 2.733790589452e-2 2.951064510413e-2 1.744959171065e-2 9.772070934349e-3 -1.558126957149e-2 -5.999042347686e-3 1.026146777758e-2 4.896277558247e-2 1.157933958844e-2 -7.029201826158e-3 -9.501009120648e-4 -2.113397208063e-3 -1.356138853145e-2 7.596477450029e-3 -7.244995736134e-3 6.812878776901e-3 -4.200978794765e-2 1.854985643696e-2 9.921372834692e-3 -3.853659525589e-3 
-5.631161472940e-3 2.382219210073e-2 5.215920007695e-4 1.243434905568e-2 3.458576901082e-2 -2.472321714319e-4 -1.956443356551e-3 9.535814849567e-3 -6.209555856873e-3 1.151030363098e-2 2.118683642184e-2 -1.834789092634e-2 -1.218460808768e-2 -8.330830172597e-3 8.788802002469e-3 1.997965757117e-2 -9.700429733384e-4 1.216192228767e-2 4.295149623957e-2 1.787563891634e-2 -1.408878443261e-2 -8.421656156306e-3 1.100302685769e-2 9.487625052078e-3 -1.126568106275e-2 -1.907211606871e-2 1.730551011238e-2 1.237108423360e-2 -4.391812900790e-3 2.672068305144e-2 -2.225179471294e-2 2.634449599387e-2 1.860258397543e-2 1.708663024588e-3 -7.587670426253e-3 -2.326739968075e-2 1.690627751071e-2 -7.756291944520e-3 -7.375048953907e-4 -4.291427362997e-3 -1.832081440801e-2 -2.230789921283e-3 -1.357613378148e-3 -2.113420607977e-2 1.742286251236e-2 7.774092752863e-3 -3.764460962375e-2 -1.153354935722e-2 -2.832749584769e-5 -2.307861309383e-3 -1.950240115964e-2 2.135636567865e-3 -3.776326367424e-3 -4.268771925894e-2 6.007598917984e-3 
-2.808714859311e-4 3.770414984416e-2 -1.565578017042e-2 1.056633471886e-2 -4.729328565534e-3 -5.853127590605e-3 -1.094513400638e-2 1.875178328785e-3 -3.440790984742e-3 3.712531877411e-3 -4.598446595780e-3 4.885745655589e-3 7.643484140363e-3 3.253486534210e-2 -8.606842300584e-3 1.177806085426e-2 1.820321112612e-2 -1.990034146337e-2 -1.696861786748e-2 1.044692680494e-2 -9.381409860153e-3 -3.960351111961e-3 -2.065810240276e-2 3.386159229459e-2 1.580367729505e-2 -9.154379379234e-3 5.299504599386e-3 -1.273197263492e-2 4.224378587432e-2 -2.353081547859e-2 9.296399202765e-3 2.628511407481e-2 -8.625705532279e-3 -7.168895557852e-3 -6.821076692037e-3 1.458450536326e-2 -1.286356746927e-2 8.545847645994e-3 -2.824416301817e-3 1.685015449836e-2 1.410900571639e-2 -1.523456130737e-2 1.556156108033e-2 -2.135181550521e-2 1.498131924017e-4 1.276035705258e-2 1.492772409842e-2 -2.332372216457e-2 1.249755728313e-2 -2.229727475019e-2 5.573376272674e-4 1.191691419387e-2 2.549177247025e-2 -9.377500705328e-3 1.669437881728e-2 
6.943012266816e-3 -4.665938257620e-3 -2.975092272837e-3 4.395445854702e-3 5.859321298466e-2 1.235022126905e-2 -2.648872172744e-2 -1.546720789829e-2 1.054530045438e-2 -1.673282509783e-2 4.996101844308e-4 2.389952020604e-3 2.791236861764e-2 1.086891507137e-2 1.948522739568e-3 -2.783554786047e-2 3.678240784222e-2 5.083892248008e-3 -7.690366168625e-4 6.103556459772e-3 -4.561588227391e-3 -1.381389927328e-2 4.774035888202e-3 1.037769626058e-2 1.228181347571e-2 -3.000440555415e-3 -3.523870417899e-3 -8.942724509541e-3 -3.753213943386e-3 -2.425946451448e-2 9.439781262950e-3 -2.268536670094e-2 8.214103483056e-3 1.937570564120e-2 1.145924178122e-3 -4.974414417485e-3 -3.325383472975e-3 3.009154564534e-3 7.980162915070e-3 -6.287105896072e-3 -1.053048900611e-2 -1.810208746925e-2 9.999705802658e-3 -1.419387857178e-2 4.425033993941e-3 1.069383439525e-2 -1.640527844688e-2 1.405729795725e-2 -1.821157481391e-2 -7.015105571093e-3 -7.155172935672e-3 -1.272150162555e-3 -1.974893859949e-2 -3.053791477957e-3 -4.179717296588e-3 
1.440301687830e-2 1.671550400645e-2 -5.696495023560e-3 -1.098371184971e-2 -3.376485532816e-3 1.942748521320e-2 2.536237974655e-3 2.587949838620e-2 -2.237982945954e-3 -5.624366052220e-3 2.995573368532e-2 -3.357796713037e-2 -1.732315520589e-3 5.081005706218e-3 -1.704106624888e-2 1.529767827299e-2 -1.301005278872e-2 2.146510024462e-2 -2.274643370745e-2 -1.053170716855e-3 -4.256674718347e-2 9.671501678301e-3 5.574580154547e-3 2.843848435447e-2 9.430081869193e-5 1.158419300222e-2 -3.521109990832e-2 3.057642739913e-2 -4.920965171715e-3 2.222402477795e-2 -1.757747985990e-2 -1.481020810896e-2 -9.795801394976e-3 -8.670942880389e-3 1.196998151193e-2 -2.185132581993e-2 -1.138365067159e-2 -2.944303090431e-2 6.381832721392e-3 2.213437003619e-2 1.906820621943e-4 -1.976674374415e-2 -2.472366347889e-2 -9.213835803237e-3 4.622909440162e-2 -4.743932203350e-3 -2.775344109806e-2 6.769528677855e-3 -1.704830571377e-2 -7.567619664352e-3 1.323675520507e-2 1.282084154588e-2 6.303004414896e-3 -7.209967971696e-3 -8.944320487852e-3 
3.246555999261e-2 -1.789130680152e-2 -1.346084718537e-3 1.345172069825e-2 -1.105767904169e-2 1.509509407867e-2 -2.853157864058e-2 -1.123507353511e-2 2.230015554788e-2 -6.054043725741e-3 1.071128655510e-2 1.037136293891e-2 1.333007240081e-4 -2.263066569987e-3 3.540969409162e-3 1.073248799883e-2 -2.347260868203e-3 -2.513512486515e-2 9.634191800917e-3 2.580504534826e-2 -1.853203785552e-2 1.462166236441e-2 -1.330572531883e-2 -5.789933878355e-3 -6.607756467415e-3 -1.424835723709e-3 7.056276729734e-3 -3.428377911732e-5 5.467388572596e-3 1.706299033229e-2 1.582824353406e-2 -9.695261583091e-3 5.432408859105e-3 1.504984814470e-3 4.364446225804e-3 -8.258335652749e-3 6.575654699656e-3 3.029739005395e-3 -1.022012276011e-2 -3.006628476281e-3 4.622945720464e-3 -2.642075753341e-2 -1.148184228428e-2 -5.232840870015e-3 8.151606001710e-3 -4.529909953436e-3 -9.375934273025e-3 6.795618643405e-3 -8.195078488082e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">8.532956099089e-2 1.103202248551e-1 -9.738136274253e-4</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.859321298466e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.697252341912e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.859321298466e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016742327733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950500443331e-1 5.088923810608e-1 4.631674523515e-1 7.533395774225e-1 4.555114195418e-1 5.024809683217e-1 1.861779983252e-1 4.882257432866e-1 4.906000971459e-2 3.217984237702e-2 5.942390138962e-3 3.102927775487e-2 4.568522310394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021951970512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018810400005e-1 5.042012425069e-1 4.680896365001e-1 7.625721416005e-1 4.576366286027e-1 4.736042481993e-1 1.832246311450e-1 5.083132683637e-1 4.628191386572e-2 2.657351502504e-2 5.612625260767e-3 3.513328811982e-2 4.882779132242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988343774334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889508476715e-1 5.864079379573e-1 3.922530568746e-1 5.769245756387e-1 4.015587144688e-1 5.367402886497e-1 3.062689155847e-1 5.103063321506e-1 4.930896091210e-2 6.444252845645e-2 6.286193820812e-2 5.646166534291e-2 5.585801241891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034300875854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151181537491e-1 4.991549073361e-1 4.693999349689e-1 7.547891812020e-1 4.934856719021e-1 4.945216621871e-1 1.935892899398e-1 4.549885446452e-1 4.804390717203e-2 2.865296756002e-2 1.224946867725e-2 2.556819358215e-2 4.473899293210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013631035363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946483114188e-1 5.092249856355e-1 4.527394467370e-1 7.587201440763e-1 4.592546426457e-1 5.043885934644e-1 1.868533006842e-1 4.870445315797e-1 4.773659525147e-2 3.107932883574e-2 6.091456563590e-3 2.928221176767e-2 4.656748670297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693982675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988857466869e-1 5.818773765759e-1 3.985641868716e-1 5.944778538300e-1 3.971289224029e-1 4.913111321179e-1 2.926239659627e-1 5.558013982470e-1 5.686945585622e-2 5.709614249534e-2 5.922967943244e-2 6.206387212857e-2 4.976425006726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983029201990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971615952120e-1 5.845427821180e-1 3.987447166398e-1 5.810368633891e-1 3.872435477276e-1 5.010069792101e-1 2.869738006906e-1 5.642392394702e-1 5.295138854367e-2 4.921868744731e-2 6.552143798688e-2 6.446856340103e-2 4.991960015369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017674583844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906178464474e-1 5.105158543604e-1 4.582406557493e-1 7.604023197803e-1 4.615093480302e-1 4.963956710493e-1 1.907918643412e-1 4.853282693577e-1 4.766498895510e-2 3.170036993247e-2 7.016805792935e-3 3.055160399692e-2 4.693898605032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989178277263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791666577608e-1 5.181609351818e-1 4.554314003230e-1 7.505150142887e-1 4.336663051255e-1 4.975709273755e-1 1.814541789365e-1 5.106175840077e-1 4.718377587282e-2 3.085936012341e-2 3.800772695126e-3 3.409782450975e-2 4.665354106258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998193204274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757816166679e-1 5.205426929801e-1 4.431518799541e-1 7.523308930393e-1 4.522669249229e-1 5.039584339443e-1 1.798813464040e-1 5.024516640700e-1 4.663459856050e-2 3.505513944838e-2 3.344572131753e-3 3.424135157875e-2 4.855209057179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008483178434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947066302294e-1 5.101107180061e-1 4.289486886944e-1 7.452911137234e-1 4.735005546098e-1 5.158479889947e-1 1.904108615485e-1 4.837563362274e-1 4.640514018598e-2 3.487079796966e-2 6.957913538991e-3 2.855043468880e-2 4.912600001681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973907971017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934272390525e-1 5.837566615836e-1 4.061934563965e-1 5.678579063902e-1 3.861925828209e-1 5.399347249457e-1 2.983250318555e-1 5.207107938492e-1 4.911476652721e-2 5.725455838573e-2 6.895505044074e-2 5.172267063752e-2 5.046252813134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019601218566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982491950608e-1 5.062149399883e-1 4.619380347871e-1 7.690332339294e-1 4.522084711216e-1 4.992558709760e-1 1.794142746995e-1 4.915614805994e-1 4.837290718315e-2 3.191027964122e-2 4.197882253205e-3 3.044591133113e-2 4.679873699504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019395439644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999540026637e-1 5.055495435901e-1 4.666093054473e-1 7.583579254762e-1 4.611533385531e-1 4.742509231576e-1 1.842181840292e-1 5.074080951119e-1 4.525820518648e-2 2.712011290060e-2 5.248962606610e-3 3.558337640504e-2 4.868346451581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996601862764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925021194829e-1 5.826291783377e-1 3.948994231789e-1 5.967272830022e-1 4.071702373532e-1 5.329128015096e-1 3.028731744970e-1 4.979124479010e-1 5.093835099875e-2 6.298912593256e-2 5.836375092231e-2 5.918605168042e-2 5.749791796785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033966918163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147578644910e-1 4.989100810649e-1 4.668073262520e-1 7.579834025998e-1 4.782503746331e-1 4.965703596372e-1 1.950302001379e-1 4.652480459594e-1 4.792558000054e-2 2.987277084276e-2 1.070977316332e-2 2.570042399888e-2 4.620071538196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012267427767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954435803576e-1 5.097942681368e-1 4.534638779303e-1 7.545796455893e-1 4.666740480330e-1 5.060068809040e-1 1.846549536395e-1 4.805232447288e-1 4.733072288046e-2 3.301530905929e-2 5.777165649914e-3 2.842694378747e-2 4.657678707010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993077389104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965009237087e-1 5.831547522870e-1 3.885240217300e-1 6.024229758623e-1 3.968198102037e-1 4.968089721446e-1 2.911905904870e-1 5.527617171867e-1 5.853875435177e-2 5.923090238166e-2 5.612791988521e-2 6.059881100749e-2 5.039723786832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978415903927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961579023808e-1 5.842969631459e-1 4.099818594571e-1 5.628894801735e-1 3.935163557170e-1 4.976954488653e-1 2.969003662341e-1 5.574155066261e-1 5.093760960119e-2 4.626462205695e-2 6.942923015625e-2 6.450738122744e-2 4.842317828535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013147280718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911308053961e-1 5.106641310210e-1 4.627685092443e-1 7.479687705467e-1 4.675295711488e-1 4.960841174231e-1 1.978766816038e-1 4.775901561672e-1 4.760828188438e-2 3.060874528570e-2 8.486606409430e-3 2.913589681070e-2 4.569500777685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998239730202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791939052440e-1 5.183045508278e-1 4.485339807264e-1 7.609394212373e-1 4.446127833104e-1 5.055438862451e-1 1.741208883097e-1 5.029329936423e-1 4.797340856560e-2 3.232694009552e-2 2.028008533392e-3 3.481526943610e-2 4.691369402809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000196272005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830450767670e-1 5.160374298836e-1 4.458146096507e-1 7.548227618793e-1 4.516167472787e-1 4.984292808782e-1 1.800930759014e-1 5.048066251838e-1 4.554132896736e-2 3.324548127557e-2 3.372928781367e-3 3.471742739413e-2 4.865349816430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994251844761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789414159049e-1 5.192280527400e-1 4.396594078774e-1 7.477975412322e-1 4.484336462594e-1 5.039827406813e-1 1.812894488794e-1 5.075981263022e-1 4.547299426430e-2 3.299789127328e-2 3.209673141894e-3 3.555203508913e-2 5.008887111572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016823229209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952144550005e-1 5.097717077293e-1 4.546940567935e-1 7.558088685010e-1 4.903133185217e-1 5.003506422270e-1 1.875570915174e-1 4.633849819495e-1 4.663661621706e-2 3.186343722975e-2 8.282064299759e-3 2.675432003493e-2 4.619166918726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010775751579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973092020542e-1 5.083523851083e-1 4.515099782017e-1 7.396955790895e-1 4.713344627697e-1 5.018084486336e-1 1.937721622321e-1 4.844247378255e-1 4.671029633440e-2 3.409837443987e-2 7.161811321484e-3 2.744995360794e-2 4.714835996050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023900699315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984033193376e-1 5.056601982591e-1 4.646584849315e-1 7.745255418256e-1 4.546658901841e-1 4.786009442743e-1 1.777022647239e-1 5.074726185861e-1 4.664322738898e-2 2.659027582207e-2 4.747203155040e-3 3.506744601882e-2 4.916328480819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984710991296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934425488084e-1 5.879171431648e-1 3.843759257557e-1 5.628050526280e-1 4.237803833848e-1 5.441205902807e-1 2.982590882279e-1 5.081469679775e-1 4.704302170140e-2 6.413349597926e-2 6.775051342172e-2 4.992717719368e-2 5.300908277210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973697922800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881450074528e-1 5.898387265579e-1 4.007168431499e-1 5.938318183148e-1 3.648205414267e-1 5.424740160044e-1 2.842856059148e-1 5.298810242285e-1 5.251853152935e-2 5.383852342427e-2 5.460367869239e-2 6.601398387450e-2 5.272962222931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983042372976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991595458864e-1 5.802666011640e-1 4.039167203376e-1 5.818336535008e-1 4.007373665920e-1 5.347948505365e-1 2.969797488434e-1 5.075603929478e-1 4.988617325363e-2 5.729326460251e-2 6.533160945563e-2 5.397714231255e-2 5.130530354289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992542893209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946015157300e-1 5.812068753289e-1 3.982002385239e-1 5.901091471038e-1 4.053658053214e-1 5.320779228572e-1 3.009194065106e-1 5.049707090673e-1 5.050867844325e-2 6.445589379691e-2 5.989690692761e-2 5.508224431195e-2 5.514754928608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033153020433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.165171124516e-1 4.966769940226e-1 4.641783106592e-1 7.800326175961e-1 4.632328525485e-1 4.762141903174e-1 1.744075343251e-1 5.018839493536e-1 4.700893427907e-2 2.677535722715e-2 5.961165621891e-3 3.196512478432e-2 4.829887724676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000505478065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767656270668e-1 5.172841885468e-1 4.474881505265e-1 7.542156728349e-1 4.464972470213e-1 4.975403778639e-1 1.827357722328e-1 5.089792430749e-1 4.634669433822e-2 3.395197782830e-2 2.576994565268e-3 3.785501840829e-2 4.826851375739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994597560811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792909433376e-1 5.173388241432e-1 4.565021942616e-1 7.475700345754e-1 4.372871908973e-1 4.948600395213e-1 1.848027677730e-1 5.106991386538e-1 4.698925264082e-2 3.227627222621e-2 4.150246782286e-3 3.590255187786e-2 4.692810412124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012210882776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930289361441e-1 5.100552961563e-1 4.400492147390e-1 7.564368535909e-1 4.709518263216e-1 5.160077646951e-1 1.844534527312e-1 4.777947339402e-1 4.958407550442e-2 3.500880877649e-2 5.380601859806e-3 2.760986513142e-2 4.584945318591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009921656427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973451172818e-1 5.080643989208e-1 4.430245374731e-1 7.595329044610e-1 4.624644656468e-1 5.141644544732e-1 1.799703881827e-1 4.829131706798e-1 4.984027971512e-2 3.359119110397e-2 4.785719637950e-3 2.869966449711e-2 4.552536435415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972928777054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893690607745e-1 5.869368716022e-1 4.013396620020e-1 5.764902749682e-1 3.816067933257e-1 5.389597598213e-1 2.953996935864e-1 5.252283755423e-1 5.079820108267e-2 5.672281432381e-2 6.354726737747e-2 5.537407933064e-2 5.115592331724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995389956043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813434117733e-1 5.158292578308e-1 4.605014223087e-1 7.510175612175e-1 4.469061698579e-1 4.935476463784e-1 1.869451009856e-1 4.942464068464e-1 4.816673651243e-2 3.450057261785e-2 4.655257283757e-3 3.244136005908e-2 4.528905237073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997304447384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832316466864e-1 5.151121971577e-1 4.488413304671e-1 7.587240952772e-1 4.544257530177e-1 4.942896872664e-1 1.806715710217e-1 4.991038792218e-1 4.635744934323e-2 3.183020195207e-2 4.318866226563e-3 3.356426159369e-2 4.683350815211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000239367655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804626917694e-1 5.175453038698e-1 4.489473842516e-1 7.596842674659e-1 4.583539055818e-1 4.981366708380e-1 1.762188257458e-1 4.962057048061e-1 4.632101113769e-2 3.419805629237e-2 2.791883731186e-3 3.358769197349e-2 4.778597019227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996606349552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826467225923e-1 5.168211201686e-1 4.556553042954e-1 7.631704336098e-1 4.440807505164e-1 4.965035930955e-1 1.725274393640e-1 5.012377005502e-1 4.767098489865e-2 3.500928826421e-2 1.988489315248e-3 3.276084444001e-2 4.653367844134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000518164920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832239565989e-1 5.146504170342e-1 4.520092973615e-1 7.663625225897e-1 4.475642360795e-1 4.929254848790e-1 1.751403262452e-1 5.039089925967e-1 4.598162781312e-2 3.448057758436e-2 3.032323190597e-3 3.350935010391e-2 4.772905284303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998272421425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873538692220e-1 5.137498334258e-1 4.515950418496e-1 7.658852246589e-1 4.535473123269e-1 5.037770151714e-1 1.673679634432e-1 4.915307224123e-1 4.846816029773e-2 3.525769176145e-2 2.585122319675e-3 3.215657787058e-2 4.499788666518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000968214357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875162513369e-1 5.133165867352e-1 4.490898495638e-1 7.710415156248e-1 4.555817218692e-1 5.041804508232e-1 1.676509619650e-1 4.897408771092e-1 4.845490508944e-2 3.550737557070e-2 2.020684824998e-3 3.166623799043e-2 4.520079585447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992091998401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801495871335e-1 5.168377644125e-1 4.530452274063e-1 7.472364663308e-1 4.465174721072e-1 5.013360176242e-1 1.882093691629e-1 4.938780975241e-1 4.877176836706e-2 3.534937341198e-2 3.771444798227e-3 3.149412371761e-2 4.549528640473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013394607965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922813481146e-1 5.099196132934e-1 4.810374580902e-1 7.434119035406e-1 4.408773802833e-1 4.635977791786e-1 1.983631710521e-1 5.219065341486e-1 4.549051257160e-2 2.474119076081e-2 8.031856816815e-3 3.562476417280e-2 4.811109594119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000007296354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780823788863e-1 5.181319755953e-1 4.463983240214e-1 7.603450167810e-1 4.470898166072e-1 5.021407083233e-1 1.764107791144e-1 5.050055876314e-1 4.725757751344e-2 3.345993164815e-2 2.388091291610e-3 3.578948393582e-2 4.750762500489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993091448517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806681899134e-1 5.183312000244e-1 4.486004677122e-1 7.450108534663e-1 4.486187849282e-1 4.991010989742e-1 1.844360960223e-1 5.042216764406e-1 4.695907950006e-2 3.279927448979e-2 4.444897196411e-3 3.269287831121e-2 4.720695153816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015091084054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998811568949e-1 5.049453466110e-1 4.939717389151e-1 7.382257161569e-1 4.485875778109e-1 4.523456029460e-1 2.023284708673e-1 5.135793618542e-1 4.504094506264e-2 2.467235103740e-2 9.632056477850e-3 3.473556881756e-2 4.714519060177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995061560086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764807056878e-1 5.188066769792e-1 4.484674980467e-1 7.428845452528e-1 4.419491722971e-1 5.055403671882e-1 1.913072827229e-1 5.025726104199e-1 4.850372208738e-2 3.543540779598e-2 4.495713851746e-3 3.276135301368e-2 4.585650474243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991592384312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758322435432e-1 5.216141655705e-1 4.406839258827e-1 7.494896245140e-1 4.419173697988e-1 5.060359074573e-1 1.783265218870e-1 5.125364363801e-1 4.773549216609e-2 3.275609292489e-2 2.577773254337e-3 3.393854045425e-2 4.814829047892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998309129309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759779716895e-1 5.199362755861e-1 4.503201490860e-1 7.509713263408e-1 4.375367512176e-1 5.007602550051e-1 1.793630030274e-1 5.144118086331e-1 4.721642041187e-2 3.234265917405e-2 2.632815865913e-3 3.877361309337e-2 4.806608017806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025465107517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066217400525e-1 4.999549936132e-1 4.811919726649e-1 7.710987386991e-1 4.535746324645e-1 4.628433100853e-1 1.814536038428e-1 5.066514154265e-1 4.566804844626e-2 2.615151310577e-2 7.398792842402e-3 3.523324731709e-2 4.762309895620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996487267907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799883457339e-1 5.176644193553e-1 4.493074375110e-1 7.576799595154e-1 4.471353031877e-1 4.996686459070e-1 1.793745449177e-1 5.025823371524e-1 4.674644291858e-2 3.393800060663e-2 2.759995060397e-3 3.229096475337e-2 4.735087128728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995582715229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828361430536e-1 5.164125192977e-1 4.475117132082e-1 7.583720196321e-1 4.487872365926e-1 5.026537337269e-1 1.769561897134e-1 4.997157345771e-1 4.769613035638e-2 3.355645372201e-2 3.256117388203e-3 3.135198407992e-2 4.647673988138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003153757646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847213162669e-1 5.147520692589e-1 4.551377020478e-1 7.519839251282e-1 4.465013478382e-1 4.990032738529e-1 1.790912522650e-1 5.036752456228e-1 4.812018426916e-2 3.301867329360e-2 3.724454075364e-3 3.685500458399e-2 4.656930914274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022005810712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037850802763e-1 5.031218711447e-1 4.915405893196e-1 7.523493856229e-1 4.541201205480e-1 4.548894981743e-1 1.931865288670e-1 5.083855781418e-1 4.489003739854e-2 2.437763541913e-2 8.946474474057e-3 3.507784488908e-2 4.733516643623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995156385014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821166389130e-1 5.163269530463e-1 4.525642354116e-1 7.550936602693e-1 4.468025680995e-1 5.008540690209e-1 1.790965441894e-1 4.980261749652e-1 4.812725440486e-2 3.467638142624e-2 3.261706809324e-3 3.206772138607e-2 4.614247707264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995297046758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841666390381e-1 5.163008492158e-1 4.509405591874e-1 7.648369529769e-1 4.531088569622e-1 4.963634567584e-1 1.693582360884e-1 4.990497602629e-1 4.664149009678e-2 3.263177272070e-2 2.130531814103e-3 3.233839662315e-2 4.742954501338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993519976180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799788501638e-1 5.181891966483e-1 4.523114486134e-1 7.527856281268e-1 4.509737739913e-1 4.938065567595e-1 1.809610814669e-1 5.008780301953e-1 4.722435150139e-2 3.207538323151e-2 4.173559920183e-3 3.364629451126e-2 4.651582105090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995941121696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802585832858e-1 5.166157307491e-1 4.678215871580e-1 7.464238519406e-1 4.472881756249e-1 4.845057543297e-1 1.914407952234e-1 4.955387770593e-1 4.763205477433e-2 3.351235389287e-2 6.391555618944e-3 3.331011977015e-2 4.520178226832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011943516994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926821533563e-1 5.097654707262e-1 4.795770546735e-1 7.518494697920e-1 4.508869008641e-1 4.627449079125e-1 1.914947859222e-1 5.123397818174e-1 4.498558285284e-2 2.566133911869e-2 7.909209048997e-3 3.411725588845e-2 4.792960502110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995974614059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813849609563e-1 5.169767488972e-1 4.471922829294e-1 7.518168161582e-1 4.539931685334e-1 5.039440882278e-1 1.804148438496e-1 4.955814120481e-1 4.767168021181e-2 3.440401868329e-2 3.667605088388e-3 3.301322843233e-2 4.591376004359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997311183766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814291928830e-1 5.169942003153e-1 4.467273604067e-1 7.680263528544e-1 4.518667031831e-1 5.034668677717e-1 1.703271218944e-1 4.964403648651e-1 4.837298827906e-2 3.366220489919e-2 2.143379317309e-3 3.163312371689e-2 4.622132337959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001327880196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778200795535e-1 5.186825348647e-1 4.561629001548e-1 7.537699072415e-1 4.496771212867e-1 4.904370254016e-1 1.847116668206e-1 5.030217146973e-1 4.589473967944e-2 3.507405143501e-2 4.311105941330e-3 3.403560021894e-2 4.772943290101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003153134841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844379844916e-1 5.147181704930e-1 4.519357485844e-1 7.575027281772e-1 4.542614687082e-1 4.931578725615e-1 1.785909405209e-1 5.017221548933e-1 4.622611844600e-2 3.301680391376e-2 3.687991663894e-3 3.630776962942e-2 4.758738275811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994791758558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773292035298e-1 5.188907084674e-1 4.441313251117e-1 7.507330543829e-1 4.396654828367e-1 5.082557136501e-1 1.812964909094e-1 5.070021502398e-1 4.831767781478e-2 3.432725222625e-2 2.884736199662e-3 3.528139347478e-2 4.667656971435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017708055992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972933526435e-1 5.076129783636e-1 4.393828892390e-1 7.610760687656e-1 4.725030053561e-1 5.128281860144e-1 1.850032579931e-1 4.796917623941e-1 4.826771210506e-2 3.431305472567e-2 5.443572680904e-3 2.704510905224e-2 4.724710665879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985429469353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882427485884e-1 5.874826584978e-1 3.871275722138e-1 5.848803880984e-1 3.901658227995e-1 5.487751195951e-1 2.952811395951e-1 5.198333000246e-1 5.176417007991e-2 6.022637338222e-2 6.067359632849e-2 5.696311916147e-2 5.401346098793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018129850971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937774182661e-1 5.089692118881e-1 4.852916708816e-1 7.457772446405e-1 4.490336921056e-1 4.611716969340e-1 1.973364998915e-1 5.123058362830e-1 4.523609344642e-2 2.459701230703e-2 8.395791881031e-3 3.856158816730e-2 4.767609427883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013560180938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894959214924e-1 5.135929051650e-1 4.706267676421e-1 7.652518102884e-1 4.342290321127e-1 4.758334180412e-1 1.725050297988e-1 5.264453127317e-1 4.699668299373e-2 2.605485456019e-2 4.102659748531e-3 3.886012664308e-2 4.956565972000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977638555332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928487350200e-1 5.869039717885e-1 3.803939868585e-1 5.776033527554e-1 3.955334037768e-1 5.504698584051e-1 2.928373703503e-1 5.212131824860e-1 5.022907674741e-2 6.057825797305e-2 6.448502030663e-2 5.160018976637e-2 5.294214909834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015944149220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962256008883e-1 5.072479603003e-1 4.444712584243e-1 7.562958612339e-1 4.788060079494e-1 5.074913715333e-1 1.912390251653e-1 4.736210405207e-1 4.678480561437e-2 3.392255165853e-2 6.959497479824e-3 2.602394208080e-2 4.685522637086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012187267520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925283324743e-1 5.089766770556e-1 4.625796010671e-1 7.596011799303e-1 4.586230767924e-1 4.965358460943e-1 1.876873671317e-1 4.842809758406e-1 4.838067204729e-2 3.097020235227e-2 7.553263044656e-3 2.883235201165e-2 4.563772167837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995031857923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782114704983e-1 5.190659359804e-1 4.406185266364e-1 7.526762187317e-1 4.531381865960e-1 5.034383565528e-1 1.773753024107e-1 5.054508013604e-1 4.601863585884e-2 3.318904476529e-2 2.839927516067e-3 3.399513246023e-2 4.901431855636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995691568530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790569522052e-1 5.178735309764e-1 4.409395392003e-1 7.543883609201e-1 4.584318121127e-1 5.028580772784e-1 1.789500441186e-1 4.997168234976e-1 4.566817279875e-2 3.333070705023e-2 3.715948938296e-3 3.254289638234e-2 4.821870305077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015268102392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995968425974e-1 5.076498302682e-1 4.625524893709e-1 7.521402658332e-1 4.592679056887e-1 5.082651727421e-1 1.836756814146e-1 4.794759808880e-1 4.975505699955e-2 3.515963940334e-2 5.448085580200e-3 2.736102831718e-2 4.492012328862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038116372701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.127324460407e-1 5.030757222455e-1 4.765817527008e-1 7.595185097903e-1 4.967817175022e-1 4.911887644220e-1 1.861607142201e-1 4.514378889329e-1 4.841726009576e-2 2.908461305528e-2 1.279248748390e-2 2.460310363373e-2 4.574139257742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974461854844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966516437775e-1 5.872174098789e-1 4.157750944516e-1 5.514804138772e-1 3.966480032161e-1 5.076620188231e-1 2.884944930074e-1 5.546971773575e-1 5.018650001034e-2 4.372207274590e-2 7.049685801041e-2 6.368178823728e-2 4.774838145080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996710602247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972283264080e-1 5.833916404449e-1 3.780210337266e-1 6.048233958626e-1 4.058000704916e-1 5.119638334006e-1 2.888294040671e-1 5.414367196091e-1 6.052985333066e-2 6.532960649962e-2 5.137293247582e-2 5.828922652178e-2 4.969455940855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024122263029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016743546471e-1 5.057591248988e-1 4.610535084624e-1 7.591491305204e-1 4.553719394800e-1 5.060337665138e-1 1.787396452062e-1 4.912922551789e-1 4.968343677409e-2 3.449135711494e-2 3.512144659068e-3 3.000534285491e-2 4.735625671814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991099505807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996430449911e-1 5.803658681729e-1 4.051798692513e-1 5.968470916886e-1 3.787741163870e-1 5.335766692177e-1 2.956020778181e-1 5.218740702790e-1 5.259123718254e-2 5.545759451642e-2 5.729611394592e-2 5.981750429297e-2 5.407424806346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980107397627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895332650316e-1 5.874069546724e-1 3.850081927998e-1 5.531984083488e-1 4.230521994240e-1 5.423736941796e-1 3.067566676038e-1 5.079619446673e-1 4.663280605320e-2 6.435241486010e-2 6.901549637976e-2 5.127142800497e-2 5.354392560202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020200777123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014782037302e-1 5.048254756187e-1 4.649877820184e-1 7.666926331969e-1 4.533143729820e-1 4.774985183556e-1 1.795132080676e-1 5.093746948264e-1 4.624524985662e-2 2.681755518878e-2 5.321031817561e-3 3.521221515603e-2 4.891983630873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994595194406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791080394213e-1 5.172239232232e-1 4.573673837547e-1 7.529114844692e-1 4.425977795056e-1 4.938252010078e-1 1.811331605545e-1 5.056530444076e-1 4.756906763408e-2 3.061451716276e-2 3.747052088658e-3 3.634384716360e-2 4.650069401258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977776243144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890296707236e-1 5.894304776199e-1 3.874245854319e-1 5.585824374216e-1 4.193315643173e-1 5.466320867782e-1 2.933381507745e-1 5.158946407860e-1 4.693164100766e-2 6.066339973000e-2 6.791224517365e-2 4.955536573400e-2 5.304997764621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998828842048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.037030401954e-1 5.784254558969e-1 4.013382424885e-1 5.992583198949e-1 3.965106520038e-1 5.316663984326e-1 2.935853438692e-1 5.123456394096e-1 5.184302827337e-2 5.822053531438e-2 5.742642880092e-2 5.922080504563e-2 5.528495242282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019149288015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025810004929e-1 5.033819820705e-1 4.940302274906e-1 7.544557290931e-1 4.509190063290e-1 4.497875106362e-1 1.908046742385e-1 5.127761875880e-1 4.518260088003e-2 2.456957874899e-2 7.740077613570e-3 3.540104902806e-2 4.751966380554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995443935868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855418071515e-1 5.153590181852e-1 4.522548283179e-1 7.531120299090e-1 4.498088061023e-1 4.944646738134e-1 1.791282143324e-1 5.030912242979e-1 4.677386038681e-2 3.170930649507e-2 3.778168071916e-3 3.351392425551e-2 4.690807454909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974262074934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844851877148e-1 5.924016272140e-1 4.017691457128e-1 5.567081974213e-1 3.945519135420e-1 5.402062735865e-1 2.985158811330e-1 5.268530776609e-1 4.824660739740e-2 5.766921816184e-2 6.822726630040e-2 5.335641955601e-2 5.127125953300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027898699125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030505335293e-1 5.080286986015e-1 4.360125660013e-1 7.701001717752e-1 5.079298708100e-1 5.178917614112e-1 1.747439701806e-1 4.502527460426e-1 4.877398140397e-2 3.188128725347e-2 9.777760522122e-3 2.325429758437e-2 4.620105400922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995012482042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784605932926e-1 5.175234519125e-1 4.555580250593e-1 7.454509671399e-1 4.399656276075e-1 5.060887943037e-1 1.866323234729e-1 4.988046882588e-1 4.978177306567e-2 3.580752464016e-2 3.193715318211e-3 3.244059958098e-2 4.530439839000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989954638354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780122771478e-1 5.188020148166e-1 4.479951054486e-1 7.514076773062e-1 4.440049160280e-1 5.033422185569e-1 1.779194074914e-1 5.049919305152e-1 4.754159462452e-2 3.314968581306e-2 3.152001649042e-3 3.316640252476e-2 4.646940643196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034180730770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191426710052e-1 4.966171620135e-1 4.771399565848e-1 7.438892779543e-1 4.843726693651e-1 4.840351321957e-1 2.052224980966e-1 4.642964980319e-1 4.774145532460e-2 2.570958960586e-2 1.393035622130e-2 2.775945256685e-2 4.432401180450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983825379202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.821096592202e-1 5.889595443840e-1 3.897681423164e-1 5.851402213328e-1 3.927242871862e-1 5.373762791738e-1 3.025204807829e-1 5.166699172963e-1 5.065414011365e-2 6.253904326662e-2 5.842053869790e-2 5.945745593242e-2 5.748566949850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022248643108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049500738102e-1 5.032228567407e-1 4.733542868736e-1 7.603936775169e-1 4.586004821364e-1 4.688258062010e-1 1.848806403143e-1 5.058476263833e-1 4.580831059265e-2 2.659485201352e-2 5.973518563024e-3 3.517332731116e-2 4.862318465145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017553333883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981016169102e-1 5.057255282592e-1 4.681040498542e-1 7.521339427642e-1 4.501852256150e-1 4.908481787410e-1 1.956837191715e-1 4.945886979069e-1 4.779731818076e-2 3.029902544277e-2 6.933366681184e-3 3.143883602230e-2 4.571382833348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011203436775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929264539403e-1 5.089008717205e-1 4.612925698550e-1 7.512658079096e-1 4.454180532985e-1 4.931407053210e-1 1.975154467643e-1 4.971318791730e-1 4.793041212623e-2 3.028404267522e-2 7.709991578775e-3 3.154899133713e-2 4.613821107529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994498282946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986141585725e-1 5.790566886791e-1 4.037838756054e-1 5.865947168219e-1 4.016071697820e-1 4.709587752951e-1 3.017902311703e-1 5.637754023403e-1 5.379263588976e-2 4.987099973836e-2 6.633448447307e-2 6.644842571531e-2 5.187071886308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996140536365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.071626926557e-1 5.756075861774e-1 4.012830995814e-1 6.002178586242e-1 4.082614648160e-1 4.688895426400e-1 2.963583999721e-1 5.538358725160e-1 5.535604598182e-2 5.291983858698e-2 6.162834008375e-2 6.365338601191e-2 5.096640871778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008673526961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934932017687e-1 5.088140648424e-1 4.595153293258e-1 7.522745465437e-1 4.440946235489e-1 4.956219173547e-1 1.954117711696e-1 4.953630922372e-1 4.841267954556e-2 3.203635936882e-2 6.538804313616e-3 3.126491176029e-2 4.583222518148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014251017982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891664908942e-1 5.129100856490e-1 4.671907014819e-1 7.544821414837e-1 4.446581286051e-1 4.791602480497e-1 1.847972808873e-1 5.196931948738e-1 4.603144765070e-2 2.617137714970e-2 5.469473773671e-3 3.560224916586e-2 4.891819831689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999166995225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770396040893e-1 5.196606279898e-1 4.326247355470e-1 7.568248667478e-1 4.502215478537e-1 5.106534189640e-1 1.793322735498e-1 5.053590838745e-1 4.714818934183e-2 3.411680537756e-2 2.856801948194e-3 3.488800706516e-2 4.844103287632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995176088831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764078403740e-1 5.201785668574e-1 4.466588241532e-1 7.536126961821e-1 4.451982042517e-1 4.993350351746e-1 1.801801956179e-1 5.066177611102e-1 4.664335422434e-2 3.374564388590e-2 3.397885399364e-3 3.475749978486e-2 4.844258181548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016929710866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969979628020e-1 5.071362434705e-1 4.654192535277e-1 7.620919513282e-1 4.466990370545e-1 4.798871383677e-1 1.819121807425e-1 5.152753640580e-1 4.598441382937e-2 2.672506618088e-2 5.120774168277e-3 3.493774893971e-2 4.874257639646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994995408354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772461890481e-1 5.198845663120e-1 4.472226161421e-1 7.535680872345e-1 4.445936231248e-1 5.069465681665e-1 1.770790118895e-1 5.036954887012e-1 4.825799695299e-2 3.406423044115e-2 2.430465956502e-3 3.320509051174e-2 4.680147387285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993393858493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761883993068e-1 5.196185693605e-1 4.467357831279e-1 7.514614625272e-1 4.390607778845e-1 5.030600364704e-1 1.800480344592e-1 5.122831477253e-1 4.754061767251e-2 3.329087180386e-2 2.877540412778e-3 3.375110363610e-2 4.747751410589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997581772589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792182038079e-1 5.172463044512e-1 4.491753704638e-1 7.620101063124e-1 4.439762578581e-1 5.007701090765e-1 1.749934673656e-1 5.058918288667e-1 4.693333125631e-2 3.303120010000e-2 2.341515179008e-3 3.463148176939e-2 4.736259608187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997783062657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813837515757e-1 5.170492181114e-1 4.457873485061e-1 7.623406421196e-1 4.436200948484e-1 5.056724960382e-1 1.709146804275e-1 5.075671346913e-1 4.681079674258e-2 3.264947623957e-2 1.679773355973e-3 3.440004149820e-2 4.790760850273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020619666905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989438916612e-1 5.057791656533e-1 4.672512888530e-1 7.618636942119e-1 4.564757397359e-1 5.014690624919e-1 1.812982672136e-1 4.834227690187e-1 4.971252266883e-2 3.468641092536e-2 5.491281842020e-3 2.867114372246e-2 4.555442890684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993601421555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772710135404e-1 5.182315585181e-1 4.353596097996e-1 7.527347548448e-1 4.545392333011e-1 5.125673472646e-1 1.811965044857e-1 4.971155187278e-1 4.711709939136e-2 3.582354738914e-2 3.133180312765e-3 3.128404325681e-2 4.722801072310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017365284181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000107591264e-1 5.053705286973e-1 4.542290229749e-1 7.489851227937e-1 4.822657329131e-1 5.067477373611e-1 1.923692515437e-1 4.662425047234e-1 4.750363871537e-2 3.307261729475e-2 7.443267371539e-3 2.741062112171e-2 4.571447954375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997198597254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023221824990e-1 5.791188383875e-1 3.906905569295e-1 6.108064828732e-1 3.953993628948e-1 5.073790579407e-1 2.911203576053e-1 5.391009072514e-1 6.058025707344e-2 6.481272675230e-2 5.207400255560e-2 5.363047819756e-2 5.016338629395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015535011450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941095305187e-1 5.104171940866e-1 4.649119612273e-1 7.487471260794e-1 4.666146904579e-1 4.997610317389e-1 1.889665543381e-1 4.799561030623e-1 4.791942891606e-2 3.372306961056e-2 7.076756755194e-3 2.703183963572e-2 4.629972502353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983892258180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934665670225e-1 5.845775119279e-1 4.109275023996e-1 5.728052502363e-1 3.960254370278e-1 5.033841436048e-1 2.933488825953e-1 5.495091848447e-1 5.374692179948e-2 5.202158726121e-2 6.432844948377e-2 6.290908719722e-2 4.684173277942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997276590515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056114128605e-1 5.777470738234e-1 4.097339140107e-1 5.954795069154e-1 3.971199853572e-1 5.043198162738e-1 2.912701839178e-1 5.371624944841e-1 5.671238241089e-2 5.843305075699e-2 5.909958438330e-2 5.666414655955e-2 4.792303876164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017384877630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011538662451e-1 5.039868080242e-1 4.605965106170e-1 7.488276988608e-1 4.866424474185e-1 4.996606115932e-1 1.948528596829e-1 4.614527287841e-1 4.701806375893e-2 3.204075034916e-2 8.611841249622e-3 2.738722157702e-2 4.515346946994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994267818285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838783239512e-1 5.161141737302e-1 4.515853388794e-1 7.584658778062e-1 4.455111911068e-1 4.996449780325e-1 1.737693250301e-1 5.048997150264e-1 4.711183198392e-2 3.129714790051e-2 2.761733838665e-3 3.218764625451e-2 4.704053474457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993230044473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793201384893e-1 5.178566818490e-1 4.379440770508e-1 7.520986654424e-1 4.515457316184e-1 5.067824581761e-1 1.813828158543e-1 5.027012105326e-1 4.605945439448e-2 3.299610234315e-2 3.299677019084e-3 3.272281116059e-2 4.852022054330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994717156078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812711082579e-1 5.177357805489e-1 4.415318455755e-1 7.517027653677e-1 4.548762354172e-1 5.038001659894e-1 1.785948212820e-1 5.013856721659e-1 4.572946644099e-2 3.331857003480e-2 3.455969966636e-3 3.260129017425e-2 4.871346485708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994607832100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797845099239e-1 5.177817575449e-1 4.497432302115e-1 7.555217859633e-1 4.437928582961e-1 5.055844880781e-1 1.766898747060e-1 5.014737738372e-1 4.810275941522e-2 3.366867373006e-2 2.736520380050e-3 3.319867703694e-2 4.652892297676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994385095206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839579544948e-1 5.158619307522e-1 4.504627201357e-1 7.615122237274e-1 4.466510376056e-1 4.971109735004e-1 1.720553275881e-1 5.056405655133e-1 4.651332138778e-2 3.212831135633e-2 2.307120449617e-3 3.253607276434e-2 4.764753593002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995405690577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823340566765e-1 5.167366946768e-1 4.461631940002e-1 7.613619642187e-1 4.496105093216e-1 5.054594663176e-1 1.714002274770e-1 5.016401477586e-1 4.746463724794e-2 3.229433343695e-2 1.770634633199e-3 3.205799321787e-2 4.711183159429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994867512510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810772839050e-1 5.167187360858e-1 4.494716259134e-1 7.578829249092e-1 4.474654566724e-1 5.019327976125e-1 1.766013775589e-1 5.005679537436e-1 4.769240345543e-2 3.283388670749e-2 2.470606269031e-3 3.357718564890e-2 4.657527402803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019305202716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995287888257e-1 5.069742931037e-1 4.805447166694e-1 7.578885975630e-1 4.515986484451e-1 4.650370188995e-1 1.835068795412e-1 5.123691083388e-1 4.535100041792e-2 2.525986547443e-2 5.763444262947e-3 3.654502627781e-2 4.893781489667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997180413166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782484548624e-1 5.185852562649e-1 4.440779719655e-1 7.547096669475e-1 4.483997144557e-1 5.067888133837e-1 1.788171338308e-1 5.028475330617e-1 4.815443169386e-2 3.358530440268e-2 2.695463849230e-3 3.366724699068e-2 4.660342145760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995170758080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817742437870e-1 5.167126507146e-1 4.493181710305e-1 7.584154129012e-1 4.434080114512e-1 5.025514035194e-1 1.757163354121e-1 5.034581883869e-1 4.799178082591e-2 3.366994529439e-2 2.541180167180e-3 3.304666374905e-2 4.656677084014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019583278277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996713395413e-1 5.066185472648e-1 4.524852006232e-1 7.576435366371e-1 4.828922453440e-1 5.003414810811e-1 1.851583504035e-1 4.733759813786e-1 4.714698649000e-2 3.352434268279e-2 6.192488210053e-3 2.765920158575e-2 4.687357703489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993983436591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989973167761e-1 5.828045648931e-1 3.912741357678e-1 5.883034233949e-1 4.107734292037e-1 5.371565357488e-1 2.920838789502e-1 5.093968804329e-1 4.928607750326e-2 6.300777514936e-2 5.964955253693e-2 5.609371411987e-2 5.515615211421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996731293046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754040428930e-1 5.198560612995e-1 4.492088306035e-1 7.573509365766e-1 4.440234653063e-1 4.988906094811e-1 1.804375303034e-1 5.052883527645e-1 4.753783926927e-2 3.393780230047e-2 2.468272676721e-3 3.517074234815e-2 4.715680722315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007924597239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883691977954e-1 5.141497258375e-1 4.715953467124e-1 7.539958310091e-1 4.414825134693e-1 4.700212317891e-1 1.838229024101e-1 5.227628262905e-1 4.582154576595e-2 2.533771851755e-2 5.904451237029e-3 3.552884184741e-2 4.913246455778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974950344291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942331717696e-1 5.871382501812e-1 3.978667809821e-1 5.790999912738e-1 3.849626086225e-1 5.444363164730e-1 2.831381734286e-1 5.259229407308e-1 5.043417614301e-2 5.612186409546e-2 6.263509984034e-2 5.764457259736e-2 5.131639815362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036156974455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.172404816405e-1 4.967885695345e-1 4.744623851270e-1 7.692321251094e-1 4.717932219251e-1 4.696479554849e-1 1.826866649981e-1 4.943834817941e-1 4.612644642776e-2 2.680374893292e-2 9.346151472686e-3 2.932070343787e-2 4.832503857041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021534769098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952022799139e-1 5.091811611260e-1 4.492722287589e-1 7.695951416017e-1 4.708758788943e-1 4.985942643058e-1 1.753365953301e-1 4.879943907602e-1 4.716115655971e-2 3.623574411190e-2 5.180517809402e-3 2.899125145450e-2 4.791415847164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006388819022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821425112707e-1 5.144303484668e-1 4.437259206820e-1 7.737173102724e-1 4.535309354555e-1 5.001769192440e-1 1.725866214114e-1 4.999904720079e-1 4.666275271401e-2 3.434739208136e-2 1.643968663280e-3 3.567766384145e-2 4.775600291134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999955342541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801504971540e-1 5.163147408963e-1 4.480937546666e-1 7.526248445717e-1 4.552983125452e-1 4.977680762453e-1 1.834595264064e-1 4.984449619963e-1 4.659730141145e-2 3.509893678444e-2 3.253348889972e-3 3.548876051794e-2 4.736228045577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992511880620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780893150175e-1 5.195510500885e-1 4.465489983951e-1 7.511121577083e-1 4.436610624368e-1 5.080241068053e-1 1.792059621674e-1 5.005107785301e-1 4.917963960632e-2 3.377032710705e-2 2.524921098803e-3 3.416525015517e-2 4.616831150348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985475376346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898524982887e-1 5.862254636275e-1 3.846937507553e-1 5.943335213379e-1 3.905096015541e-1 5.467566167682e-1 2.886265431714e-1 5.215655124019e-1 5.064635223950e-2 6.170498850905e-2 5.831953324173e-2 5.684450614896e-2 5.539648830167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981140716542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957793362610e-1 5.853569407527e-1 3.943336336278e-1 5.772308685482e-1 3.943590050373e-1 5.440984429542e-1 2.898645508617e-1 5.203662302710e-1 5.016515483235e-2 5.837685145886e-2 6.487094969711e-2 5.500519781788e-2 5.133355442154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014648927123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930790512768e-1 5.108929118498e-1 4.759795942356e-1 7.607765529109e-1 4.471624543304e-1 4.660748376790e-1 1.823500366795e-1 5.174188233641e-1 4.599310811630e-2 2.510152813556e-2 5.834398450536e-3 3.528504687600e-2 4.870058321861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996481222897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800108444271e-1 5.174083605061e-1 4.481813355206e-1 7.548968964978e-1 4.479713187772e-1 5.030325500169e-1 1.784938127196e-1 5.026565743050e-1 4.779757079089e-2 3.305406870476e-2 2.585902247150e-3 3.378260696592e-2 4.660938141779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997143809743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792381056620e-1 5.183670847413e-1 4.410491753052e-1 7.563966590694e-1 4.438046874784e-1 5.083866506937e-1 1.764996974197e-1 5.095386982212e-1 4.715977689288e-2 3.296962797267e-2 2.075414172420e-3 3.339922758862e-2 4.825900452540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010958485521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920891438494e-1 5.107599469924e-1 4.427398270829e-1 7.537300658232e-1 4.713053052817e-1 5.114060795473e-1 1.842993917834e-1 4.834942524917e-1 4.783984623655e-2 3.312253364841e-2 5.389733931096e-3 2.792753443057e-2 4.685482442258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995045761294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800888807319e-1 5.178037451963e-1 4.506321053966e-1 7.544111830859e-1 4.404469195953e-1 5.060013608335e-1 1.769943595787e-1 5.043687538970e-1 4.830820515927e-2 3.342911385560e-2 2.789863707459e-3 3.329703713858e-2 4.647423311762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994274145633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831344248029e-1 5.168300695334e-1 4.430958016547e-1 7.501450952541e-1 4.565215377989e-1 5.008405561368e-1 1.805627420456e-1 4.999934157623e-1 4.541302263497e-2 3.280797034714e-2 3.978673158882e-3 3.244092412861e-2 4.850991237431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977730666273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945486242398e-1 5.853646323908e-1 4.326484908446e-1 5.479912982757e-1 3.903803746221e-1 4.942684282347e-1 2.988801615323e-1 5.562882696743e-1 5.009451668277e-2 4.378980522827e-2 7.247745554095e-2 6.453538441178e-2 4.646322459477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018218435973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937157895952e-1 5.111678754155e-1 4.664183735549e-1 7.544752955170e-1 4.692175703543e-1 4.960328833417e-1 1.858318315889e-1 4.798608881688e-1 4.736968731685e-2 3.218205354906e-2 7.354158052101e-3 2.786054123943e-2 4.673148827902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998443120518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779850910148e-1 5.191057670202e-1 4.450933949957e-1 7.594764917443e-1 4.449525942827e-1 5.058255522167e-1 1.749282593481e-1 5.068836945648e-1 4.770142669433e-2 3.443586677899e-2 1.920235209279e-3 3.257432460303e-2 4.756042204528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001876292038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820049374406e-1 5.152725494229e-1 4.515333809714e-1 7.622650566796e-1 4.437816894151e-1 5.012964107102e-1 1.786958451022e-1 5.026178244560e-1 4.778527987514e-2 3.447048632874e-2 2.927253465710e-3 3.297842402359e-2 4.624715414726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995373929087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790104778563e-1 5.175296556517e-1 4.421078523044e-1 7.532500009579e-1 4.530010476316e-1 5.068417649571e-1 1.807460375255e-1 4.973615000773e-1 4.736630163451e-2 3.536198600411e-2 3.339244292058e-3 3.256821308845e-2 4.688984710589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019957745072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967828682007e-1 5.067792677253e-1 4.652255922836e-1 7.694544082091e-1 4.504402099440e-1 5.015224146980e-1 1.782253754210e-1 4.882917228266e-1 4.945316824175e-2 3.330254275111e-2 5.670154298739e-3 2.903786230782e-2 4.577215816453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002275690297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831475176601e-1 5.160113780439e-1 4.522679945003e-1 7.627863455222e-1 4.409543971532e-1 5.070322526385e-1 1.720223445521e-1 5.020365411376e-1 4.953679601134e-2 3.672111114563e-2 1.713761321073e-3 3.262809957004e-2 4.541715104141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997512510023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767712638880e-1 5.190318408530e-1 4.482314725694e-1 7.575623867142e-1 4.483288933286e-1 4.998385524146e-1 1.763536090479e-1 5.062009339989e-1 4.673025579474e-2 3.524033265653e-2 2.577969392410e-3 3.288787074257e-2 4.775712862244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015320542287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921592861738e-1 5.109302629632e-1 4.464555250558e-1 7.569309101982e-1 4.777370629431e-1 5.083455027201e-1 1.829470687104e-1 4.781424714063e-1 4.780249681659e-2 3.379545665791e-2 5.821650570106e-3 2.720823478482e-2 4.704461328711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998837031933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816556084316e-1 5.168655817865e-1 4.442428907146e-1 7.628570004409e-1 4.492882378316e-1 5.027678247164e-1 1.737888488904e-1 5.038106769844e-1 4.667875855860e-2 3.348581882532e-2 1.919370669149e-3 3.338273532487e-2 4.809367875820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998098258651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826211643299e-1 5.157253403414e-1 4.441367430059e-1 7.641040122414e-1 4.513194817266e-1 5.026423725875e-1 1.723291240856e-1 5.027864733786e-1 4.677257451564e-2 3.310516313537e-2 2.103948644759e-3 3.300244863169e-2 4.744941202618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998115196318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807404816766e-1 5.169075005620e-1 4.472110477496e-1 7.554178133218e-1 4.426598554500e-1 5.034847602056e-1 1.795349125446e-1 5.084058812899e-1 4.751687557523e-2 3.181661743736e-2 2.801710613409e-3 3.446659918143e-2 4.715114071052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987354073271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935870725060e-1 5.857495105346e-1 3.985797143340e-1 5.932818702052e-1 3.826784588914e-1 5.396401722093e-1 2.880282403932e-1 5.233855073771e-1 5.138355584922e-2 5.868106809244e-2 5.809255403958e-2 6.034142788907e-2 5.392492095035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974307944189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939413127250e-1 5.864673078656e-1 3.787872270536e-1 5.794969550581e-1 4.014346359556e-1 5.519131746706e-1 2.836943986975e-1 5.220673538543e-1 4.839127666757e-2 6.100450346688e-2 6.362604507014e-2 5.073487843456e-2 5.274887466947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015330766000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919276070930e-1 5.101539278040e-1 4.628558831120e-1 7.688701163927e-1 4.491460644812e-1 4.794988124978e-1 1.759252986401e-1 5.160595247158e-1 4.647251927285e-2 2.651444507532e-2 4.163915420213e-3 3.430945945558e-2 4.943319203944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996088603402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763187458470e-1 5.191488898087e-1 4.524951258132e-1 7.517789714646e-1 4.430853691569e-1 4.983462427011e-1 1.808169168328e-1 5.075608788035e-1 4.736083981038e-2 3.477675008343e-2 2.922450584504e-3 3.455761838717e-2 4.691980410887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021809235102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004115828048e-1 5.058392469948e-1 4.611367702011e-1 7.657082036297e-1 4.564820442661e-1 4.803046258203e-1 1.767773316457e-1 5.115222778774e-1 4.625572544602e-2 2.684881470848e-2 3.817087349709e-3 3.677984297602e-2 4.992568138170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016151217821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969102212613e-1 5.085159775414e-1 4.428181877490e-1 7.668622565075e-1 4.689463288617e-1 5.106365116984e-1 1.749051039162e-1 4.844465150993e-1 4.886770923541e-2 3.342631991949e-2 3.500693852033e-3 2.939123022481e-2 4.692416195399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998030646764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792997834823e-1 5.174357622033e-1 4.504118508539e-1 7.618094888494e-1 4.394460978623e-1 5.046718265806e-1 1.760529841642e-1 5.049126011689e-1 4.847956423437e-2 3.430010304276e-2 2.145565111268e-3 3.290287400942e-2 4.616214520168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997708646955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790453922386e-1 5.178075138183e-1 4.406219656783e-1 7.628320828110e-1 4.474684249340e-1 5.053576468297e-1 1.723558901379e-1 5.082967963290e-1 4.683822757514e-2 3.458334152927e-2 1.696298808483e-3 3.268733453069e-2 4.811773173454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985461512100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867498843551e-1 5.861459621047e-1 4.046268828060e-1 5.908964555215e-1 3.828413595228e-1 5.327596053008e-1 2.970710771384e-1 5.198617245408e-1 5.202413753127e-2 5.904469708499e-2 5.811305718952e-2 6.093022526552e-2 5.439644373876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013844998180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969573752829e-1 5.075483076187e-1 4.510960437342e-1 7.556132128387e-1 4.666765629502e-1 5.026822171399e-1 1.835146780183e-1 4.871075649179e-1 4.748497158629e-2 3.291559053700e-2 5.082140864831e-3 2.964881310489e-2 4.751751958596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992766390411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775297587243e-1 5.193721842831e-1 4.424465072219e-1 7.537331547881e-1 4.449878732555e-1 5.080955972726e-1 1.782341936927e-1 5.051937870804e-1 4.799619279066e-2 3.318122025602e-2 2.625827357301e-3 3.265690015521e-2 4.671319353342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992864257299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770458287543e-1 5.184891386665e-1 4.516069515189e-1 7.533493356470e-1 4.354588328995e-1 5.006226412051e-1 1.805894219700e-1 5.124783007244e-1 4.782331909240e-2 3.225874032173e-2 2.825337759777e-3 3.353273725341e-2 4.678367148606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017237187937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972208316249e-1 5.077622120805e-1 4.469082828502e-1 7.514270291973e-1 4.827416925987e-1 5.065358149861e-1 1.898250942766e-1 4.735794408486e-1 4.707681703593e-2 3.374168765522e-2 7.333999495517e-3 2.629788438169e-2 4.678640090561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977040590127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897847436240e-1 5.866640421893e-1 3.823651250703e-1 5.657339816419e-1 4.132464417752e-1 5.482845378956e-1 2.986285646267e-1 5.130248112472e-1 4.803292694075e-2 6.178956683650e-2 6.765834152309e-2 5.042418697006e-2 5.140331978633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015081980193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928994932970e-1 5.102961999312e-1 4.630871508904e-1 7.610860417262e-1 4.451051089644e-1 4.820191950619e-1 1.788595016577e-1 5.195289306813e-1 4.665527827858e-2 2.633493016590e-2 4.708497334417e-3 3.561618672157e-2 4.888546548212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997507611264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792863940710e-1 5.184688677648e-1 4.428658667086e-1 7.555603320839e-1 4.427367603375e-1 5.072006926118e-1 1.797591494266e-1 5.051178650191e-1 4.819266658621e-2 3.330386890728e-2 2.849991090475e-3 3.504916005136e-2 4.711599660537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994079053590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794026438196e-1 5.182818397034e-1 4.454081485513e-1 7.603651563412e-1 4.483327056169e-1 5.059600188633e-1 1.722866763008e-1 5.028396005676e-1 4.742927284275e-2 3.227344431024e-2 1.933264570083e-3 3.247902046009e-2 4.708726164333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999783998259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824899887784e-1 5.163009328347e-1 4.511542494837e-1 7.575527389478e-1 4.484294942421e-1 4.980553464668e-1 1.790935158521e-1 5.033642876177e-1 4.660171816498e-2 3.235664421731e-2 3.197350404351e-3 3.347218072603e-2 4.771555052299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999004909370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830898753149e-1 5.154199807112e-1 4.546303804790e-1 7.540855559723e-1 4.434110784080e-1 4.945861726735e-1 1.809228179871e-1 5.074441890325e-1 4.716717340152e-2 3.222138970126e-2 3.925340616567e-3 3.503671362716e-2 4.706424144504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018206804018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982545264364e-1 5.064229348242e-1 4.885194222414e-1 7.457485513465e-1 4.496769081966e-1 4.560886734882e-1 1.951145268213e-1 5.169525667469e-1 4.488924284005e-2 2.441776400381e-2 8.085686092640e-3 3.618012817944e-2 4.785587280089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992342480678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802272342353e-1 5.180225371986e-1 4.408613744565e-1 7.498988799969e-1 4.491563345903e-1 5.033968316826e-1 1.795055710744e-1 5.063964899178e-1 4.598357921639e-2 3.268028057610e-2 2.962453223416e-3 3.425767275656e-2 4.899324175268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995725324601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815405847956e-1 5.171800490531e-1 4.489612297495e-1 7.616284141098e-1 4.453421435293e-1 5.031616578319e-1 1.716498594543e-1 5.046948721785e-1 4.767868622427e-2 3.206730223357e-2 2.110008180453e-3 3.280845836411e-2 4.690205889650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997881348831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825364697952e-1 5.156267125904e-1 4.542526426986e-1 7.571150465476e-1 4.490678832412e-1 4.971000762094e-1 1.787630821760e-1 5.000737388894e-1 4.751639285041e-2 3.166921442661e-2 3.601624468919e-3 3.431694764987e-2 4.624151728757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997263457754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834495565697e-1 5.157814363324e-1 4.479550944334e-1 7.577520158351e-1 4.472874881096e-1 5.001070647939e-1 1.775362439901e-1 5.054894075920e-1 4.687083574492e-2 3.112983955224e-2 3.494913504805e-3 3.316028065967e-2 4.724928063618e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996103721534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211656437399e0 4.022906775032e-1 1.172989980176e0 1.139952959325e0 1.872679291169e0 1.423146712317e-1 7.599044982933e-2 -6.952673073593e-2 5.240112536048e-3 1.671793609477e-2 1.258851913440e-2 9.587899898732e-3 3.621517972645e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995047999201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219006824595e0 3.979979042715e-1 1.694589868841e0 1.130479833559e0 1.358690973869e0 -1.517067559962e-2 7.395798352919e-2 8.815868343491e-2 4.025630160112e-3 1.119660113879e-2 1.257464401778e-2 1.470062380529e-2 4.839103578985e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981962575097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198487957099e0 4.100326085791e-1 1.697344463129e0 1.128802470261e0 1.339333369074e0 -1.196203502575e-2 7.582438944134e-2 9.641476581402e-2 3.895786778612e-3 1.138446613131e-2 1.283294976830e-2 1.499838891761e-2 4.572995129857e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990415795371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203433721376e0 4.068394025220e-1 1.161301402852e0 1.142754539762e0 1.871030220453e0 1.466289390939e-1 7.756191786024e-2 -6.720141417422e-2 5.129769243734e-3 1.726186428002e-2 1.245523922470e-2 9.786630238084e-3 3.433562638608e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993683667458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222664807870e0 3.965162644121e-1 1.692912856432e0 1.138982837839e0 1.344468618985e0 -1.366670360799e-2 7.507327404051e-2 8.954256586578e-2 4.026350309843e-3 1.110364420479e-2 1.258350290469e-2 1.470427951498e-2 4.771368688317e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987988571808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207134128321e0 4.044729122723e-1 1.691112836319e0 1.128173764252e0 1.348717095650e0 -1.093846168874e-2 7.645977173163e-2 9.486868631492e-2 4.204095104982e-3 1.124720118754e-2 1.289904063871e-2 1.478855838939e-2 4.848943314683e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996942779774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230839902223e0 3.925884971103e-1 1.172412429539e0 1.143067050430e0 1.867299400433e0 1.383481274700e-1 7.333964596300e-2 -6.769264953725e-2 5.032683496662e-3 1.622034129636e-2 1.263706529785e-2 9.057798566979e-3 3.792487484831e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992401527484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217268035959e0 4.013164919974e-1 1.660151664707e0 1.125462214195e0 1.391013629472e0 -5.098768474308e-3 7.616522954932e-2 7.822483127755e-2 3.765866161198e-3 1.145179672445e-2 1.246647530979e-2 1.542294242542e-2 4.791118180914e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947586232688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153574469510e0 4.344995956171e-1 1.114430604576e0 1.115019061297e0 1.838169183181e0 1.943311233072e-1 8.844029414780e-2 -4.297397302895e-2 5.397670593863e-3 1.751842668480e-2 1.531910718737e-2 9.584165088144e-3 4.276504526453e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983001507546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201951495601e0 4.090856037178e-1 1.668232845051e0 1.126100785493e0 1.363907758172e0 -4.302436642666e-3 8.013446226049e-2 8.935117040088e-2 3.980441524382e-3 1.147634879634e-2 1.254805406019e-2 1.561082469117e-2 4.924154420565e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982566050723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207260017374e0 4.062800712283e-1 1.677914130795e0 1.119093283292e0 1.372104046602e0 -7.767126997551e-3 7.664898891223e-2 8.376336206958e-2 3.767540803411e-3 1.142237588417e-2 1.247795781727e-2 1.511693361509e-2 4.484469326886e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981623683662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200006410118e0 4.092336639689e-1 1.708941285454e0 1.115557308578e0 1.332699763318e0 -1.301023304613e-2 7.793612663034e-2 1.018489700328e-1 4.110592389033e-3 1.124187520530e-2 1.313180524965e-2 1.506604786440e-2 4.860067898626e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970526736856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188176665289e0 4.169615355753e-1 1.676267370495e0 1.117003386618e0 1.345925757443e0 -3.898778424895e-3 7.958424070507e-2 1.019942000718e-1 4.037214778490e-3 1.158438054237e-2 1.303704676499e-2 1.519600765787e-2 4.657709340004e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965708694660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176595627133e0 4.224716923662e-1 1.677224965139e0 1.113696774205e0 1.337219231230e0 -3.475483531049e-4 8.077748155089e-2 1.088783940310e-1 4.081254268935e-3 1.150279405629e-2 1.371529092918e-2 1.512612000922e-2 4.766618095072e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004564228429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238117759895e0 3.882666148553e-1 1.692994182303e0 1.150840275498e0 1.358141073329e0 -1.795954091005e-2 6.985881839239e-2 7.813950420327e-2 3.927523270113e-3 1.094587123029e-2 1.210198830202e-2 1.435950393525e-2 4.830654124491e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980207641222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203101256266e0 4.073329647646e-1 1.157094775483e0 1.127048739848e0 1.853694014219e0 1.586774717134e-1 7.989024911702e-2 -5.561322320979e-2 5.306052228814e-3 1.679797394559e-2 1.356320845928e-2 9.197027533948e-3 4.117130853756e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984209470388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208296084577e0 4.045477138580e-1 1.168836340155e0 1.131155798215e0 1.854088802090e0 1.536715272266e-1 7.613720265665e-2 -6.082429588348e-2 5.283483870351e-3 1.646660900671e-2 1.331356329940e-2 9.241265236655e-3 3.995376079175e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963842619607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173359793538e0 4.238444593895e-1 1.666837537896e0 1.126359500856e0 1.329034816706e0 3.497572527929e-3 8.099914745175e-2 1.103574428824e-1 4.270174607432e-3 1.162513819459e-2 1.366393875050e-2 1.513719488333e-2 4.855901924801e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.205238805233e-2" y3="-1.400508635607e-2" z3="2.679373194236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187441126809e0" y3="6.954488612690e-1" z3="-9.688696106335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153333755889e0" y3="2.142616558028e0" z3="-3.482689425507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.138161410250e-2" y3="2.890217350348e0" z3="5.677506175133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514534404384e0" y3="-4.103867756766e-3" z3="6.818300161040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270348474752e0" y3="6.832590130500e-1" z3="-2.289783231236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275745078846e0" y3="2.195904842422e0" z3="-1.523217725457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517475572950e0" y3="2.870288423164e0" z3="1.583308175739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949952539305e0" y3="1.672334050007e-2" z3="3.514785957364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708523878470e0" y3="7.204200676099e-1" z3="-1.147261004570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686573884523e0" y3="2.144832558504e0" z3="-1.134062834246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905279879239e0" y3="2.891720508095e0" z3="-2.210244318626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377467806078e0" y3="-1.654137281978e-2" z3="-5.291461684055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178318279293e0" y3="6.879352125469e-1" z3="-1.332924204296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214264798745e0" y3="2.140525504406e0" z3="-3.639566526955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401601479445e0" y3="2.872983776782e0" z3="3.628898157437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884240468345e0" y3="-1.696998624772e-2" z3="1.026127922216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647947424906e0" y3="6.832410439391e-1" z3="-2.316886764051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661427043398e0" y3="2.188933852335e0" z3="-8.429504591448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864146427956e0" y3="2.852655776772e0" z3="3.797594295537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230406347608e1" y3="-9.908924369312e-3" z3="2.215634451434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106733309046e1" y3="7.029892156063e-1" z3="2.241471269235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106389329061e1" y3="2.137993630993e0" z3="3.669437945564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227483186786e1" y3="2.862748105187e0" z3="4.077845850687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471975247460e1" y3="1.480302611155e-2" z3="-4.214218708054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351690399968e1" y3="6.941164508814e-1" z3="1.092251515930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347114184340e1" y3="2.151548692084e0" z3="-4.815469449690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474257682592e1" y3="2.905433679638e0" z3="-1.344412713824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724378580641e1" y3="-2.900094281436e-2" z3="-3.458009646558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594044916076e1" y3="7.377679924946e-1" z3="-4.080806358161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555238362e1" y3="2.169412939247e0" z3="-1.563325858668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719357742064e1" y3="2.838096706892e0" z3="-8.181906637237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969624202293e1" y3="2.675287131927e-2" z3="6.662695229846e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846853585165e1" y3="7.387057491534e-1" z3="-1.497887932028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842754101980e1" y3="2.117542342867e0" z3="-1.658335056303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966119408321e1" y3="2.880784109468e0" z3="-2.996596550428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.522511374141e-2" y3="4.245299350268e0" z3="3.298346490343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234308758772e0" y3="4.956203743081e0" z3="3.445080578645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229604149050e0" y3="6.384592220761e0" z3="5.106191232025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.162541171178e-4" y3="7.094812377675e0" z3="5.656891411568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497235596760e0" y3="4.273565416656e0" z3="3.791720856428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256186712911e0" y3="4.977285428081e0" z3="4.722225587234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244613030670e0" y3="6.375803303084e0" z3="5.457522042296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478548667721e0" y3="7.111871342881e0" z3="4.153952058897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934804255607e0" y3="4.285768239461e0" z3="1.936787376620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723113576599e0" y3="4.978355282727e0" z3="3.880884641610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732698489030e0" y3="6.399647913353e0" z3="3.418182081714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927557351857e0" y3="7.068088834201e0" z3="8.270854472849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386940889735e0" y3="4.237329182162e0" z3="2.523446400180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151725104737e0" y3="4.958672785047e0" z3="2.383219334917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166475534674e0" y3="6.379941666820e0" z3="1.694979302471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390794975824e0" y3="7.050343562733e0" z3="7.888882712582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844001144345e0" y3="4.255515226039e0" z3="5.478247442914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611533630327e0" y3="4.952988771758e0" z3="4.355434583812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610032076947e0" y3="6.360463657625e0" z3="3.114194221069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852143876755e0" y3="7.049766375627e0" z3="2.783819414329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229717887830e1" y3="4.256628075020e0" z3="5.500910263648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107165369108e1" y3="4.969309207645e0" z3="6.354711551070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105666737281e1" y3="6.391732955826e0" z3="5.073402293911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230628841917e1" y3="7.117912557275e0" z3="4.213717964197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475555139779e1" y3="4.305283404122e0" z3="2.559419643193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354454134271e1" y3="4.984251854493e0" z3="4.738176840164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354306599358e1" y3="6.397368936632e0" z3="4.962251497279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477010317508e1" y3="7.099341050912e0" z3="3.626533856715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722045842009e1" y3="4.269142785219e0" z3="6.575322570392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598405689115e1" y3="4.988026663283e0" z3="1.984889730656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597570841011e1" y3="6.387594986230e0" z3="2.451220247689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718634877062e1" y3="7.125769431715e0" z3="-6.520658284120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967926687442e1" y3="4.274347436272e0" z3="1.277184624924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540415775e1" y3="4.938746373062e0" z3="1.436312650139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848553386082e1" y3="6.383266616058e0" z3="-1.959682661600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968810273503e1" y3="7.108141991457e0" z3="3.538065186542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.849084595680e-2" y3="8.491785021389e0" z3="4.076315462953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225890172325e0" y3="9.224038235863e0" z3="3.805256788076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229204963945e0" y3="1.065609331745e1" z3="2.554593471267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.074103259552e-2" y3="1.137707705741e1" z3="5.552802366251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455180750048e0" y3="8.474577810686e0" z3="2.088088868712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199045063422e0" y3="9.167119835005e0" z3="1.416790427782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219879977035e0" y3="1.063866356620e1" z3="-2.047070101192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490384630524e0" y3="1.135724866594e1" z3="-4.492306562177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900381193944e0" y3="8.458285172895e0" z3="-3.655484106136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632552005184e0" y3="9.203730595621e0" z3="-2.479850069396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688800638440e0" y3="1.065291128494e1" z3="-1.675380224061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914079676000e0" y3="1.133566900791e1" z3="1.355682001790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418214675979e0" y3="8.474491317638e0" z3="-2.413748126731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157657570827e0" y3="9.236710772544e0" z3="-3.963873085239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151673146008e0" y3="1.064579492222e1" z3="1.632529676034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362783125940e0" y3="1.131737203050e1" z3="1.866945519298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838804962852e0" y3="8.450957445794e0" z3="-1.478096564311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621963625362e0" y3="9.223400908462e0" z3="4.440854190366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613551935356e0" y3="1.059350127335e1" z3="1.282477145887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857567302344e0" y3="1.131199536895e1" z3="1.578709673133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232332656998e1" y3="8.451729571267e0" z3="5.373196411779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111079847441e1" y3="9.191727398800e0" z3="-2.815566583362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108367933893e1" y3="1.064286406346e1" z3="-2.331056410835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228445716780e1" y3="1.134515718310e1" z3="5.401699268264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479322349501e1" y3="8.495743269661e0" z3="9.642861497318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355666049475e1" y3="9.125131991138e0" z3="-2.538184119011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353605034812e1" y3="1.069076982499e1" z3="-2.936766861549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477386516281e1" y3="1.137981844838e1" z3="-1.661088314223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721337979826e1" y3="8.557584715286e0" z3="1.834879644234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598597720947e1" y3="9.237057920586e0" z3="7.776487012583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598736870139e1" y3="1.066491301456e1" z3="8.626316557919e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722490203211e1" y3="1.134128551962e1" z3="1.104503141272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965876988977e1" y3="8.514580774904e0" z3="3.813577180402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842494006506e1" y3="9.232739332737e0" z3="3.011266498704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842759436905e1" y3="1.065816776636e1" z3="2.849794114091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967342590850e1" y3="1.136507546056e1" z3="2.769514606567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.673976989414e-3" y3="1.275594967894e1" z3="-3.787362949370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207035277869e0" y3="1.349830618456e1" z3="1.085564763935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228724481121e0" y3="1.490663079797e1" z3="3.543338341176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.728173441958e-2" y3="1.563914813765e1" z3="-3.380474029751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494330354071e0" y3="1.275230000978e1" z3="6.422445642813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259344022022e0" y3="1.344534339992e1" z3="-2.963590792170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279248557047e0" y3="1.492300335947e1" z3="-3.668041858700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489483391261e0" y3="1.562697510160e1" z3="7.556140203807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911825991186e0" y3="1.274905277858e1" z3="3.085833835904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689674929667e0" y3="1.346342189960e1" z3="2.231895169972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681042490265e0" y3="1.490301460414e1" z3="2.420993432780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911490856799e0" y3="1.560141160793e1" z3="3.517718998436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373586897126e0" y3="1.273771318945e1" z3="3.491023577125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147654868430e0" y3="1.345482458304e1" z3="3.916182643730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150953397374e0" y3="1.487387108075e1" z3="3.811524586868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378579727518e0" y3="1.554872172406e1" z3="2.641471299499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848119954708e0" y3="1.272264191528e1" z3="2.450481457575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601606764837e0" y3="1.344207429558e1" z3="3.034170225526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585351132491e0" y3="1.484658373242e1" z3="2.179368409703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804604247617e0" y3="1.557450660177e1" z3="-1.615804192406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229353786364e1" y3="1.273891837785e1" z3="2.694883597136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106475202761e1" y3="1.341558137192e1" z3="2.396802345610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109239984774e1" y3="1.483045700708e1" z3="-9.891781806860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233395232443e1" y3="1.556560006638e1" z3="4.493445850143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472686583686e1" y3="1.277790804419e1" z3="1.735472718379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352549034065e1" y3="1.346676239269e1" z3="2.758811885106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352278143051e1" y3="1.490106678332e1" z3="2.356101137952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477068415141e1" y3="1.563435185001e1" z3="3.132307338641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725036580014e1" y3="1.278438875300e1" z3="-8.782102946173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596074287476e1" y3="1.353109964296e1" z3="-2.039057624792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599551446864e1" y3="1.494511748466e1" z3="3.273999498286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721857143440e1" y3="1.562586254613e1" z3="3.847271989742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968093814952e1" y3="1.278923653658e1" z3="2.368549181717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847740520546e1" y3="1.351056897028e1" z3="2.143699703121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846135359789e1" y3="1.490736261951e1" z3="3.055343126937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969140100742e1" y3="1.561620907105e1" z3="2.530938826121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.017002223487e-3" y3="1.710257556542e1" z3="-1.141107733657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231336343283e0" y3="1.777079388133e1" z3="2.939760789729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217270690496e0" y3="1.918080375905e1" z3="3.184962308482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.131348197637e-2" y3="1.987674404103e1" z3="2.256587168111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473213827856e0" y3="1.702877705936e1" z3="2.317914758457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264329074791e0" y3="1.777091678360e1" z3="1.602940571567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264097405713e0" y3="1.915298621668e1" z3="2.539382792022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503942799330e0" y3="1.986827960255e1" z3="2.653690758561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902130951671e0" y3="1.700417856914e1" z3="3.218667999251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702652243726e0" y3="1.773224193556e1" z3="3.626772625616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717838237313e0" y3="1.916111731134e1" z3="3.170345955950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945222749838e0" y3="1.987893709144e1" z3="2.070720832276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397970401001e0" y3="1.697562688090e1" z3="-7.906710124164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120681812017e0" y3="1.772773028871e1" z3="-9.674016573867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162738987115e0" y3="1.917616048195e1" z3="1.671536071079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382686286918e0" y3="1.985297720708e1" z3="9.621435312478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848761600223e0" y3="1.703369875619e1" z3="1.278389683116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642427949037e0" y3="1.773410012601e1" z3="7.678210853975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629858597205e0" y3="1.913314404158e1" z3="9.475833767168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861852546552e0" y3="1.983269546124e1" z3="1.197856058592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230560869897e1" y3="1.698556470529e1" z3="-2.815174949361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106062034881e1" y3="1.771851308674e1" z3="-4.539599649453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108315455834e1" y3="1.912090223435e1" z3="7.567343896515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231516443883e1" y3="1.984803737994e1" z3="1.114439040178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479282715344e1" y3="1.703081418212e1" z3="2.305514925914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358719622920e1" y3="1.774130358930e1" z3="-1.830085323026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354673813968e1" y3="1.917871782766e1" z3="3.802136292998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475612143111e1" y3="1.987550347066e1" z3="3.464903518088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722629126299e1" y3="1.704293433712e1" z3="4.401117070767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599878758176e1" y3="1.774801557422e1" z3="3.253129233171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600656106231e1" y3="1.916257164678e1" z3="1.242540518234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721652873490e1" y3="1.984400531537e1" z3="7.858247671053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968569052564e1" y3="1.705186386458e1" z3="3.533217623801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845384739063e1" y3="1.776102170546e1" z3="4.336030703217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844329843371e1" y3="1.917147737312e1" z3="2.993438148426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967274368443e1" y3="1.989260157254e1" z3="2.353482682910e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.276927995640e-1" y3="1.653290913513e1" z3="-1.470285247225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676746354814e0" y3="1.729619988994e1" z3="-1.302755904663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304728489828e1" y3="1.734107411073e1" z3="-1.485922129269e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391553580217e0" y3="1.414020740317e1" z3="-1.578441396823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042168774476e1" y3="1.510350205462e1" z3="-1.389420562987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659612674629e1" y3="1.323988504579e1" z3="-1.306502863228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149583798324e0" y3="9.760896594274e0" z3="-1.354394841528e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905711700532e0" y3="8.871390241534e0" z3="-1.577562043847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351869620760e1" y3="9.885637058890e0" z3="-1.481213162779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.106861361260e0" y3="8.733258441004e0" z3="-1.546863219992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043513282979e1" y3="8.708231077760e0" z3="-1.474159971953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788129303863e1" y3="6.769758230781e0" z3="-1.294122122438e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765642173385e0" y3="2.624958951002e0" z3="-1.570188225860e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.517628280446e0" y3="2.634947250907e0" z3="-1.524695837628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394034674088e1" y3="2.629412001097e0" z3="-1.348841517597e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.285752424921e0" y3="1.482732213426e0" z3="-1.434331578803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768358869444e0" y3="1.525510081000e0" z3="-1.398119512231e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658129622338e1" y3="2.458356575019e-1" z3="-1.607904193545e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.014,.0268;-1.1874,.6954,-.0969;-1.1533,2.1426,-.3483;.0314,2.8902,.0568;2.5145,-.0041,.0682;1.2703,.6833,-.229;1.2757,2.1959,-.1523;2.5175,2.8703,.1583;4.95,.0167,.0351;3.7085,.7204,-.0115;3.6866,2.1448,-.0113;4.9053,2.8917,-.221;7.3775,-.0165,-.0529;6.1783,.6879,-.1333;6.2143,2.1405,-.364;7.4016,2.873,.0363;9.8842,-.017,.1026;8.6479,.6832,-.2317;8.6614,2.1889,-.0843;9.8641,2.8527,.3798;12.3041,-.0099,.2216;11.0673,.703,.2241;11.0639,2.138,.3669;12.2748,2.8627,.4078;14.7198,.0148,-.0421;13.5169,.6941,.1092;13.4711,2.1515,-.0482;14.7426,2.9054,-.1344;17.2438,-.029,-.3458;15.9404,.7378,-.4081;15.9956,2.1694,-.1563;17.1936,2.8381,-.0818;19.6962,.0268,.0067;18.4685,.7387,-.1498;18.4275,2.1175,-.1658;19.6612,2.8808,-.2997;.0152,4.2453,.3298;-1.2343,4.9562,.3445;-1.2296,6.3846,.5106;-.0004,7.0948,.5657;2.4972,4.2736,.3792;1.2562,4.9773,.4722;1.2446,6.3758,.5458;2.4785,7.1119,.4154;4.9348,4.2858,.1937;3.7231,4.9784,.3881;3.7327,6.3996,.3418;4.9276,7.0681,.0827;7.3869,4.2373,.2523;6.1517,4.9587,.2383;6.1665,6.3799,.1695;7.3908,7.0503,.0789;9.844,4.2555,.5478;8.6115,4.953,.4355;8.61,6.3605,.3114;9.8521,7.0498,.2784;12.2972,4.2566,.5501;11.0717,4.9693,.6355;11.0567,6.3917,.5073;12.3063,7.1179,.4214;14.7556,4.3053,.2559;13.5445,4.9843,.4738;13.5431,6.3974,.4962;14.7701,7.0993,.3627;17.2205,4.2691,.0658;15.9841,4.988,.1985;15.9757,6.3876,.2451;17.1863,7.1258,-.0652;19.6793,4.2743,.1277;18.4354,4.9387,.1436;18.4855,6.3833,-.0196;19.6881,7.1081,.3538;-.0285,8.4918,.4076;-1.2259,9.224,.3805;-1.2292,10.6561,.2555;-.0207,11.3771,.0555;2.4552,8.4746,.2088;1.199,9.1671,.0142;1.2199,10.6387,-.2047;2.4904,11.3572,-.0045;4.9004,8.4583,-.3655;3.6326,9.2037,-.248;3.6888,10.6529,-.0168;4.9141,11.3357,.1356;7.4182,8.4745,-.2414;6.1577,9.2367,-.3964;6.1517,10.6458,.0163;7.3628,11.3174,.1867;9.8388,8.451,-.1478;8.622,9.2234,.0444;8.6136,10.5935,.1282;9.8576,11.312,.1579;12.3233,8.4517,.0537;11.1108,9.1917,-.2816;11.0837,10.6429,-.0233;12.2845,11.3452,.054;14.7932,8.4957,.0964;13.5567,9.1251,-.2538;13.5361,10.6908,-.2937;14.7739,11.3798,-.0166;17.2134,8.5576,.1835;15.986,9.2371,.0778;15.9874,10.6649,.0086;17.2249,11.3413,.1105;19.6588,8.5146,.3814;18.4249,9.2327,.3011;18.4276,10.6582,.285;19.6734,11.3651,.277;-.0077,12.7559,-.0379;-1.207,13.4983,.1086;-1.2287,14.9066,.0354;-.0173,15.6391,-.338;2.4943,12.7523,.0642;1.2593,13.4453,-.2964;1.2792,14.923,-.3668;2.4895,15.627,.0756;4.9118,12.7491,.3086;3.6897,13.4634,.2232;3.681,14.903,.2421;4.9115,15.6014,.3518;7.3736,12.7377,.3491;6.1477,13.4548,.3916;6.151,14.8739,.3812;7.3786,15.5487,.2641;9.8481,12.7226,.245;8.6016,13.4421,.3034;8.5854,14.8466,.2179;9.8046,15.5745,-.1616;12.2935,12.7389,.2695;11.0648,13.4156,.2397;11.0924,14.8305,-.0989;12.334,15.5656,.0449;14.7269,12.7779,.1735;13.5255,13.4668,.2759;13.5228,14.9011,.2356;14.7707,15.6344,.3132;17.2504,12.7844,-.0878;15.9607,13.5311,-.0204;15.9955,14.9451,.3274;17.2186,15.6259,.3847;19.6809,12.7892,.2369;18.4774,13.5106,.2144;18.4614,14.9074,.3055;19.6914,15.6162,.2531;-.002,17.1026,-.1141;-1.2313,17.7708,.294;-1.2173,19.1808,.3185;.0213,19.8767,.2257;2.4732,17.0288,.2318;1.2643,17.7709,.1603;1.2641,19.153,.2539;2.5039,19.8683,.2654;4.9021,17.0042,.3219;3.7027,17.7322,.3627;3.7178,19.1611,.317;4.9452,19.8789,.2071;7.398,16.9756,-.0791;6.1207,17.7277,-.0097;6.1627,19.1762,.1672;7.3827,19.853,.0962;9.8488,17.0337,.0128;8.6424,17.7341,.0768;8.6299,19.1331,.0948;9.8619,19.8327,.1198;12.3056,16.9856,-.2815;11.0606,17.7185,-.0454;11.0832,19.1209,.0757;12.3152,19.848,.1114;14.7928,17.0308,.2306;13.5872,17.7413,-.183;13.5467,19.1787,.038;14.7561,19.8755,.0346;17.2263,17.0429,.4401;15.9988,17.748,.3253;16.0066,19.1626,.1243;17.2165,19.844,.0786;19.6857,17.0519,.3533;18.4538,17.761,.4336;18.4433,19.1715,.2993;19.6727,19.8926,.2353;-.1277,16.5329,-1.4703;6.6767,17.2962,-1.3028;13.0473,17.3411,-1.4859;1.3916,14.1402,-1.5784;10.4217,15.1035,-1.3894;16.5961,13.2399,-1.3065;1.1496,9.7609,-1.3544;6.9057,8.8714,-1.5776;13.5187,9.8856,-1.4812;4.1069,8.7333,-1.5469;10.4351,8.7082,-1.4742;17.8813,6.7698,-1.2941;-1.7656,2.625,-1.5702;5.5176,2.6349,-1.5247;13.9403,2.6294,-1.3488;1.2858,1.4827,-1.4343;8.7684,1.5255,-1.3981;16.5813,.2458,-1.6079;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="148">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.205238805233e-2" y3="-1.400508635607e-2" z3="2.679373194236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187441126809e0" y3="6.954488612690e-1" z3="-9.688696106335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153333755889e0" y3="2.142616558028e0" z3="-3.482689425507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.138161410250e-2" y3="2.890217350348e0" z3="5.677506175133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514534404384e0" y3="-4.103867756766e-3" z3="6.818300161040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270348474752e0" y3="6.832590130500e-1" z3="-2.289783231236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275745078846e0" y3="2.195904842422e0" z3="-1.523217725457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517475572950e0" y3="2.870288423164e0" z3="1.583308175739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.949952539305e0" y3="1.672334050007e-2" z3="3.514785957364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708523878470e0" y3="7.204200676099e-1" z3="-1.147261004570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686573884523e0" y3="2.144832558504e0" z3="-1.134062834246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905279879239e0" y3="2.891720508095e0" z3="-2.210244318626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377467806078e0" y3="-1.654137281978e-2" z3="-5.291461684055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.178318279293e0" y3="6.879352125469e-1" z3="-1.332924204296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214264798745e0" y3="2.140525504406e0" z3="-3.639566526955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401601479445e0" y3="2.872983776782e0" z3="3.628898157437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.884240468345e0" y3="-1.696998624772e-2" z3="1.026127922216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.647947424906e0" y3="6.832410439391e-1" z3="-2.316886764051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661427043398e0" y3="2.188933852335e0" z3="-8.429504591448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864146427956e0" y3="2.852655776772e0" z3="3.797594295537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230406347608e1" y3="-9.908924369312e-3" z3="2.215634451434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106733309046e1" y3="7.029892156063e-1" z3="2.241471269235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106389329061e1" y3="2.137993630993e0" z3="3.669437945564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227483186786e1" y3="2.862748105187e0" z3="4.077845850687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471975247460e1" y3="1.480302611155e-2" z3="-4.214218708054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351690399968e1" y3="6.941164508814e-1" z3="1.092251515930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347114184340e1" y3="2.151548692084e0" z3="-4.815469449690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474257682592e1" y3="2.905433679638e0" z3="-1.344412713824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724378580641e1" y3="-2.900094281436e-2" z3="-3.458009646558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594044916076e1" y3="7.377679924946e-1" z3="-4.080806358161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599555238362e1" y3="2.169412939247e0" z3="-1.563325858668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719357742064e1" y3="2.838096706892e0" z3="-8.181906637237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969624202293e1" y3="2.675287131927e-2" z3="6.662695229846e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846853585165e1" y3="7.387057491534e-1" z3="-1.497887932028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842754101980e1" y3="2.117542342867e0" z3="-1.658335056303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966119408321e1" y3="2.880784109468e0" z3="-2.996596550428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.522511374141e-2" y3="4.245299350268e0" z3="3.298346490343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234308758772e0" y3="4.956203743081e0" z3="3.445080578645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229604149050e0" y3="6.384592220761e0" z3="5.106191232025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.162541171178e-4" y3="7.094812377675e0" z3="5.656891411568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497235596760e0" y3="4.273565416656e0" z3="3.791720856428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256186712911e0" y3="4.977285428081e0" z3="4.722225587234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244613030670e0" y3="6.375803303084e0" z3="5.457522042296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478548667721e0" y3="7.111871342881e0" z3="4.153952058897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934804255607e0" y3="4.285768239461e0" z3="1.936787376620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723113576599e0" y3="4.978355282727e0" z3="3.880884641610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732698489030e0" y3="6.399647913353e0" z3="3.418182081714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927557351857e0" y3="7.068088834201e0" z3="8.270854472849e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.386940889735e0" y3="4.237329182162e0" z3="2.523446400180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151725104737e0" y3="4.958672785047e0" z3="2.383219334917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166475534674e0" y3="6.379941666820e0" z3="1.694979302471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390794975824e0" y3="7.050343562733e0" z3="7.888882712582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844001144345e0" y3="4.255515226039e0" z3="5.478247442914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611533630327e0" y3="4.952988771758e0" z3="4.355434583812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610032076947e0" y3="6.360463657625e0" z3="3.114194221069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.852143876755e0" y3="7.049766375627e0" z3="2.783819414329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229717887830e1" y3="4.256628075020e0" z3="5.500910263648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107165369108e1" y3="4.969309207645e0" z3="6.354711551070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105666737281e1" y3="6.391732955826e0" z3="5.073402293911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230628841917e1" y3="7.117912557275e0" z3="4.213717964197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475555139779e1" y3="4.305283404122e0" z3="2.559419643193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354454134271e1" y3="4.984251854493e0" z3="4.738176840164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354306599358e1" y3="6.397368936632e0" z3="4.962251497279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477010317508e1" y3="7.099341050912e0" z3="3.626533856715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722045842009e1" y3="4.269142785219e0" z3="6.575322570392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598405689115e1" y3="4.988026663283e0" z3="1.984889730656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597570841011e1" y3="6.387594986230e0" z3="2.451220247689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718634877062e1" y3="7.125769431715e0" z3="-6.520658284120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967926687442e1" y3="4.274347436272e0" z3="1.277184624924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540415775e1" y3="4.938746373062e0" z3="1.436312650139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848553386082e1" y3="6.383266616058e0" z3="-1.959682661600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968810273503e1" y3="7.108141991457e0" z3="3.538065186542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.849084595680e-2" y3="8.491785021389e0" z3="4.076315462953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225890172325e0" y3="9.224038235863e0" z3="3.805256788076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229204963945e0" y3="1.065609331745e1" z3="2.554593471267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.074103259552e-2" y3="1.137707705741e1" z3="5.552802366251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455180750048e0" y3="8.474577810686e0" z3="2.088088868712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199045063422e0" y3="9.167119835005e0" z3="1.416790427782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219879977035e0" y3="1.063866356620e1" z3="-2.047070101192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490384630524e0" y3="1.135724866594e1" z3="-4.492306562177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900381193944e0" y3="8.458285172895e0" z3="-3.655484106136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632552005184e0" y3="9.203730595621e0" z3="-2.479850069396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688800638440e0" y3="1.065291128494e1" z3="-1.675380224061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914079676000e0" y3="1.133566900791e1" z3="1.355682001790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.418214675979e0" y3="8.474491317638e0" z3="-2.413748126731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157657570827e0" y3="9.236710772544e0" z3="-3.963873085239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151673146008e0" y3="1.064579492222e1" z3="1.632529676034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362783125940e0" y3="1.131737203050e1" z3="1.866945519298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838804962852e0" y3="8.450957445794e0" z3="-1.478096564311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621963625362e0" y3="9.223400908462e0" z3="4.440854190366e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613551935356e0" y3="1.059350127335e1" z3="1.282477145887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857567302344e0" y3="1.131199536895e1" z3="1.578709673133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232332656998e1" y3="8.451729571267e0" z3="5.373196411779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111079847441e1" y3="9.191727398800e0" z3="-2.815566583362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108367933893e1" y3="1.064286406346e1" z3="-2.331056410835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228445716780e1" y3="1.134515718310e1" z3="5.401699268264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479322349501e1" y3="8.495743269661e0" z3="9.642861497318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355666049475e1" y3="9.125131991138e0" z3="-2.538184119011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353605034812e1" y3="1.069076982499e1" z3="-2.936766861549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477386516281e1" y3="1.137981844838e1" z3="-1.661088314223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721337979826e1" y3="8.557584715286e0" z3="1.834879644234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598597720947e1" y3="9.237057920586e0" z3="7.776487012583e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598736870139e1" y3="1.066491301456e1" z3="8.626316557919e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722490203211e1" y3="1.134128551962e1" z3="1.104503141272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965876988977e1" y3="8.514580774904e0" z3="3.813577180402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842494006506e1" y3="9.232739332737e0" z3="3.011266498704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842759436905e1" y3="1.065816776636e1" z3="2.849794114091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967342590850e1" y3="1.136507546056e1" z3="2.769514606567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.673976989414e-3" y3="1.275594967894e1" z3="-3.787362949370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207035277869e0" y3="1.349830618456e1" z3="1.085564763935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228724481121e0" y3="1.490663079797e1" z3="3.543338341176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.728173441958e-2" y3="1.563914813765e1" z3="-3.380474029751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494330354071e0" y3="1.275230000978e1" z3="6.422445642813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259344022022e0" y3="1.344534339992e1" z3="-2.963590792170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279248557047e0" y3="1.492300335947e1" z3="-3.668041858700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489483391261e0" y3="1.562697510160e1" z3="7.556140203807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911825991186e0" y3="1.274905277858e1" z3="3.085833835904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689674929667e0" y3="1.346342189960e1" z3="2.231895169972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681042490265e0" y3="1.490301460414e1" z3="2.420993432780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911490856799e0" y3="1.560141160793e1" z3="3.517718998436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373586897126e0" y3="1.273771318945e1" z3="3.491023577125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147654868430e0" y3="1.345482458304e1" z3="3.916182643730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150953397374e0" y3="1.487387108075e1" z3="3.811524586868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378579727518e0" y3="1.554872172406e1" z3="2.641471299499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848119954708e0" y3="1.272264191528e1" z3="2.450481457575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601606764837e0" y3="1.344207429558e1" z3="3.034170225526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.585351132491e0" y3="1.484658373242e1" z3="2.179368409703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804604247617e0" y3="1.557450660177e1" z3="-1.615804192406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229353786364e1" y3="1.273891837785e1" z3="2.694883597136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106475202761e1" y3="1.341558137192e1" z3="2.396802345610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109239984774e1" y3="1.483045700708e1" z3="-9.891781806860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233395232443e1" y3="1.556560006638e1" z3="4.493445850143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472686583686e1" y3="1.277790804419e1" z3="1.735472718379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352549034065e1" y3="1.346676239269e1" z3="2.758811885106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352278143051e1" y3="1.490106678332e1" z3="2.356101137952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477068415141e1" y3="1.563435185001e1" z3="3.132307338641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725036580014e1" y3="1.278438875300e1" z3="-8.782102946173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596074287476e1" y3="1.353109964296e1" z3="-2.039057624792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599551446864e1" y3="1.494511748466e1" z3="3.273999498286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721857143440e1" y3="1.562586254613e1" z3="3.847271989742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968093814952e1" y3="1.278923653658e1" z3="2.368549181717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847740520546e1" y3="1.351056897028e1" z3="2.143699703121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846135359789e1" y3="1.490736261951e1" z3="3.055343126937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969140100742e1" y3="1.561620907105e1" z3="2.530938826121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.017002223487e-3" y3="1.710257556542e1" z3="-1.141107733657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231336343283e0" y3="1.777079388133e1" z3="2.939760789729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217270690496e0" y3="1.918080375905e1" z3="3.184962308482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.131348197637e-2" y3="1.987674404103e1" z3="2.256587168111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473213827856e0" y3="1.702877705936e1" z3="2.317914758457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264329074791e0" y3="1.777091678360e1" z3="1.602940571567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264097405713e0" y3="1.915298621668e1" z3="2.539382792022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503942799330e0" y3="1.986827960255e1" z3="2.653690758561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902130951671e0" y3="1.700417856914e1" z3="3.218667999251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702652243726e0" y3="1.773224193556e1" z3="3.626772625616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717838237313e0" y3="1.916111731134e1" z3="3.170345955950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945222749838e0" y3="1.987893709144e1" z3="2.070720832276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397970401001e0" y3="1.697562688090e1" z3="-7.906710124164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120681812017e0" y3="1.772773028871e1" z3="-9.674016573867e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162738987115e0" y3="1.917616048195e1" z3="1.671536071079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382686286918e0" y3="1.985297720708e1" z3="9.621435312478e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848761600223e0" y3="1.703369875619e1" z3="1.278389683116e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642427949037e0" y3="1.773410012601e1" z3="7.678210853975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629858597205e0" y3="1.913314404158e1" z3="9.475833767168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861852546552e0" y3="1.983269546124e1" z3="1.197856058592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230560869897e1" y3="1.698556470529e1" z3="-2.815174949361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106062034881e1" y3="1.771851308674e1" z3="-4.539599649453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108315455834e1" y3="1.912090223435e1" z3="7.567343896515e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231516443883e1" y3="1.984803737994e1" z3="1.114439040178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479282715344e1" y3="1.703081418212e1" z3="2.305514925914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358719622920e1" y3="1.774130358930e1" z3="-1.830085323026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354673813968e1" y3="1.917871782766e1" z3="3.802136292998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475612143111e1" y3="1.987550347066e1" z3="3.464903518088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722629126299e1" y3="1.704293433712e1" z3="4.401117070767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599878758176e1" y3="1.774801557422e1" z3="3.253129233171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600656106231e1" y3="1.916257164678e1" z3="1.242540518234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721652873490e1" y3="1.984400531537e1" z3="7.858247671053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968569052564e1" y3="1.705186386458e1" z3="3.533217623801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845384739063e1" y3="1.776102170546e1" z3="4.336030703217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844329843371e1" y3="1.917147737312e1" z3="2.993438148426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967274368443e1" y3="1.989260157254e1" z3="2.353482682910e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.276927995640e-1" y3="1.653290913513e1" z3="-1.470285247225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676746354814e0" y3="1.729619988994e1" z3="-1.302755904663e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304728489828e1" y3="1.734107411073e1" z3="-1.485922129269e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391553580217e0" y3="1.414020740317e1" z3="-1.578441396823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042168774476e1" y3="1.510350205462e1" z3="-1.389420562987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659612674629e1" y3="1.323988504579e1" z3="-1.306502863228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149583798324e0" y3="9.760896594274e0" z3="-1.354394841528e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905711700532e0" y3="8.871390241534e0" z3="-1.577562043847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351869620760e1" y3="9.885637058890e0" z3="-1.481213162779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.106861361260e0" y3="8.733258441004e0" z3="-1.546863219992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043513282979e1" y3="8.708231077760e0" z3="-1.474159971953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788129303863e1" y3="6.769758230781e0" z3="-1.294122122438e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765642173385e0" y3="2.624958951002e0" z3="-1.570188225860e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.517628280446e0" y3="2.634947250907e0" z3="-1.524695837628e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394034674088e1" y3="2.629412001097e0" z3="-1.348841517597e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.285752424921e0" y3="1.482732213426e0" z3="-1.434331578803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768358869444e0" y3="1.525510081000e0" z3="-1.398119512231e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658129622338e1" y3="2.458356575019e-1" z3="-1.607904193545e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.014,.0268;-1.1874,.6954,-.0969;-1.1533,2.1426,-.3483;.0314,2.8902,.0568;2.5145,-.0041,.0682;1.2703,.6833,-.229;1.2757,2.1959,-.1523;2.5175,2.8703,.1583;4.95,.0167,.0351;3.7085,.7204,-.0115;3.6866,2.1448,-.0113;4.9053,2.8917,-.221;7.3775,-.0165,-.0529;6.1783,.6879,-.1333;6.2143,2.1405,-.364;7.4016,2.873,.0363;9.8842,-.017,.1026;8.6479,.6832,-.2317;8.6614,2.1889,-.0843;9.8641,2.8527,.3798;12.3041,-.0099,.2216;11.0673,.703,.2241;11.0639,2.138,.3669;12.2748,2.8627,.4078;14.7198,.0148,-.0421;13.5169,.6941,.1092;13.4711,2.1515,-.0482;14.7426,2.9054,-.1344;17.2438,-.029,-.3458;15.9404,.7378,-.4081;15.9956,2.1694,-.1563;17.1936,2.8381,-.0818;19.6962,.0268,.0067;18.4685,.7387,-.1498;18.4275,2.1175,-.1658;19.6612,2.8808,-.2997;.0152,4.2453,.3298;-1.2343,4.9562,.3445;-1.2296,6.3846,.5106;-.0004,7.0948,.5657;2.4972,4.2736,.3792;1.2562,4.9773,.4722;1.2446,6.3758,.5458;2.4785,7.1119,.4154;4.9348,4.2858,.1937;3.7231,4.9784,.3881;3.7327,6.3996,.3418;4.9276,7.0681,.0827;7.3869,4.2373,.2523;6.1517,4.9587,.2383;6.1665,6.3799,.1695;7.3908,7.0503,.0789;9.844,4.2555,.5478;8.6115,4.953,.4355;8.61,6.3605,.3114;9.8521,7.0498,.2784;12.2972,4.2566,.5501;11.0717,4.9693,.6355;11.0567,6.3917,.5073;12.3063,7.1179,.4214;14.7556,4.3053,.2559;13.5445,4.9843,.4738;13.5431,6.3974,.4962;14.7701,7.0993,.3627;17.2205,4.2691,.0658;15.9841,4.988,.1985;15.9757,6.3876,.2451;17.1863,7.1258,-.0652;19.6793,4.2743,.1277;18.4354,4.9387,.1436;18.4855,6.3833,-.0196;19.6881,7.1081,.3538;-.0285,8.4918,.4076;-1.2259,9.224,.3805;-1.2292,10.6561,.2555;-.0207,11.3771,.0555;2.4552,8.4746,.2088;1.199,9.1671,.0142;1.2199,10.6387,-.2047;2.4904,11.3572,-.0045;4.9004,8.4583,-.3655;3.6326,9.2037,-.248;3.6888,10.6529,-.0168;4.9141,11.3357,.1356;7.4182,8.4745,-.2414;6.1577,9.2367,-.3964;6.1517,10.6458,.0163;7.3628,11.3174,.1867;9.8388,8.451,-.1478;8.622,9.2234,.0444;8.6136,10.5935,.1282;9.8576,11.312,.1579;12.3233,8.4517,.0537;11.1108,9.1917,-.2816;11.0837,10.6429,-.0233;12.2845,11.3452,.054;14.7932,8.4957,.0964;13.5567,9.1251,-.2538;13.5361,10.6908,-.2937;14.7739,11.3798,-.0166;17.2134,8.5576,.1835;15.986,9.2371,.0778;15.9874,10.6649,.0086;17.2249,11.3413,.1105;19.6588,8.5146,.3814;18.4249,9.2327,.3011;18.4276,10.6582,.285;19.6734,11.3651,.277;-.0077,12.7559,-.0379;-1.207,13.4983,.1086;-1.2287,14.9066,.0354;-.0173,15.6391,-.338;2.4943,12.7523,.0642;1.2593,13.4453,-.2964;1.2792,14.923,-.3668;2.4895,15.627,.0756;4.9118,12.7491,.3086;3.6897,13.4634,.2232;3.681,14.903,.2421;4.9115,15.6014,.3518;7.3736,12.7377,.3491;6.1477,13.4548,.3916;6.151,14.8739,.3812;7.3786,15.5487,.2641;9.8481,12.7226,.245;8.6016,13.4421,.3034;8.5854,14.8466,.2179;9.8046,15.5745,-.1616;12.2935,12.7389,.2695;11.0648,13.4156,.2397;11.0924,14.8305,-.0989;12.334,15.5656,.0449;14.7269,12.7779,.1735;13.5255,13.4668,.2759;13.5228,14.9011,.2356;14.7707,15.6344,.3132;17.2504,12.7844,-.0878;15.9607,13.5311,-.0204;15.9955,14.9451,.3274;17.2186,15.6259,.3847;19.6809,12.7892,.2369;18.4774,13.5106,.2144;18.4614,14.9074,.3055;19.6914,15.6162,.2531;-.002,17.1026,-.1141;-1.2313,17.7708,.294;-1.2173,19.1808,.3185;.0213,19.8767,.2257;2.4732,17.0288,.2318;1.2643,17.7709,.1603;1.2641,19.153,.2539;2.5039,19.8683,.2654;4.9021,17.0042,.3219;3.7027,17.7322,.3627;3.7178,19.1611,.317;4.9452,19.8789,.2071;7.398,16.9756,-.0791;6.1207,17.7277,-.0097;6.1627,19.1762,.1672;7.3827,19.853,.0962;9.8488,17.0337,.0128;8.6424,17.7341,.0768;8.6299,19.1331,.0948;9.8619,19.8327,.1198;12.3056,16.9856,-.2815;11.0606,17.7185,-.0454;11.0832,19.1209,.0757;12.3152,19.848,.1114;14.7928,17.0308,.2306;13.5872,17.7413,-.183;13.5467,19.1787,.038;14.7561,19.8755,.0346;17.2263,17.0429,.4401;15.9988,17.748,.3253;16.0066,19.1626,.1243;17.2165,19.844,.0786;19.6857,17.0519,.3533;18.4538,17.761,.4336;18.4433,19.1715,.2993;19.6727,19.8926,.2353;-.1277,16.5329,-1.4703;6.6767,17.2962,-1.3028;13.0473,17.3411,-1.4859;1.3916,14.1402,-1.5784;10.4217,15.1035,-1.3894;16.5961,13.2399,-1.3065;1.1496,9.7609,-1.3544;6.9057,8.8714,-1.5776;13.5187,9.8856,-1.4812;4.1069,8.7333,-1.5469;10.4351,8.7082,-1.4742;17.8813,6.7698,-1.2941;-1.7656,2.625,-1.5702;5.5176,2.6349,-1.5247;13.9403,2.6294,-1.3488;1.2858,1.4827,-1.4343;8.7684,1.5255,-1.3981;16.5813,.2458,-1.6079;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5954889</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5992817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6093814</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5947388</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0346902</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5953954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5985448</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296912</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5961906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5971899</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294364</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5965358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5965614</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5965570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5964962</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295626</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5966138</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5965867</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295597</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5965948</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5966285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295799</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.596527</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.909545495945e-2 1.313886674837e-2 -1.083320924465e-2 -8.506062265401e-2 2.327036654758e-2 1.644725874402e-2 1.980807079344e-2 -4.206151816354e-2 -3.077143772455e-2 3.996939941493e-2 1.542213387227e-1 7.155468546707e-3 7.677828216198e-3 7.471915381370e-3 -7.440082379481e-3 -1.923926324086e-2 -2.165819564464e-2 -1.374652630077e-2 8.574509085450e-2 -3.666463407324e-2 4.982343138621e-3 -1.056119016864e-1 7.169754633660e-2 1.947987282864e-2 1.822157269686e-3 7.768219795984e-2 -4.078635709794e-2 1.070636663707e-2 5.337223346891e-2 -8.927173367946e-3 3.848880577498e-2 -8.890290896317e-2 -1.558530063493e-2 1.042861818718e-1 3.893432638792e-2 -1.205249944646e-2 -1.076330788699e-1 1.256401043709e-1 -5.608238667009e-3 1.715020208519e-1 -2.265838753714e-2 3.240019462156e-2 -1.339832804885e-1 3.345754125746e-2 9.042992276928e-3 1.972120596929e-2 -4.104981780637e-2 -2.744540319959e-2 -1.010179740433e-1 1.476871638072e-3 
1.296259032653e-3 1.168315694362e-1 3.671825085252e-2 6.707400940876e-2 -3.266828165187e-2 -6.277879219036e-2 1.093405992334e-2 -8.522730297853e-3 2.380078173902e-2 -2.267921901430e-2 -3.542369941515e-2 -4.963174580347e-2 -2.523660225497e-2 -2.998675442191e-3 -1.083993645930e-1 1.813917261584e-2 8.640176841445e-2 1.114629201670e-1 7.808511811043e-3 3.276243214724e-2 -7.356627023389e-2 -3.595298545141e-2 2.089394815455e-2 7.736448770343e-2 -3.316374322968e-2 9.103927810621e-2 -1.336471305786e-3 2.064451096231e-3 -2.517780079878e-2 1.032150133418e-2 -7.490732124318e-3 4.759287091019e-2 -1.465679827348e-1 -3.664527086120e-2 8.174613294165e-2 2.701420970250e-2 2.548146214407e-2 -1.406658111059e-1 3.473112381181e-2 2.720982901513e-2 -9.065523331803e-2 8.752481644473e-3 3.531685994874e-2 7.751527420839e-2 -2.975273919448e-2 1.112643036049e-2 -1.620373364818e-2 -6.766641973014e-2 -1.869257422748e-2 1.626335953104e-2 1.271185032310e-1 -5.935600594910e-4 -5.400685782383e-2 -5.512314833186e-2 9.898729449845e-3 
-2.169338010866e-2 4.183486271136e-3 -4.661961605599e-3 6.302944852067e-3 -1.065242130674e-1 -3.391650381579e-2 1.467389024740e-2 1.324445911393e-1 4.361172786870e-2 -4.690262204023e-2 -5.141318139557e-2 8.850733414983e-3 -3.209860066618e-3 -9.511902441560e-2 -4.124791505343e-2 2.646573683298e-2 -1.500793575049e-2 -1.696879862744e-2 -8.853101645405e-3 -2.257834893353e-2 -1.832191757217e-2 7.134471633051e-3 4.872744708124e-2 -5.973636975265e-3 -2.040686927348e-3 -8.239283341333e-2 -2.659398721898e-2 5.967393327820e-2 -1.105135586977e-1 -2.255845031562e-2 -9.615330428016e-2 -5.493143878944e-2 -1.770356902794e-2 -3.641719665899e-2 1.192536624738e-1 2.798529484969e-2 5.062483750007e-2 -2.133991138844e-3 -2.021784026171e-2 1.848338171141e-2 -2.352855097265e-2 2.233500238556e-2 -1.804005455332e-2 8.605862936541e-2 3.669732459959e-3 -5.405940438489e-2 4.691298738793e-2 -2.175022973841e-3 6.227574429537e-2 -4.830539971924e-2 2.657324561382e-2 -1.974685704953e-2 -6.275066555852e-2 2.726138254547e-2 6.727789852109e-2 
9.991533003253e-2 4.368946321373e-3 -1.286699525537e-2 -3.641621792391e-2 -1.511158171375e-2 -1.259937186587e-1 4.590144946450e-2 4.061990436217e-3 -5.957261502524e-2 -1.283286712733e-2 -2.273659967360e-2 3.330091300326e-2 8.799499628535e-2 -7.150249208723e-3 7.665732024058e-2 -5.364312454828e-2 -7.395689776479e-3 -7.454836400203e-2 5.126351047335e-2 -5.001667920303e-2 -1.146253950646e-1 7.058497773210e-2 4.938663114982e-2 7.327440746381e-2 -2.671296906974e-2 -1.689575420220e-2 -1.677850983805e-2 1.874748065398e-2 1.672110061388e-2 4.946138404918e-2 -2.688587662737e-2 1.989720463169e-3 -7.485780656654e-2 9.915572674201e-4 -5.835929575215e-2 9.855863331728e-2 6.211744121644e-3 -6.055735265687e-3 -1.252321224765e-2 4.892255799008e-2 1.202613546153e-3 3.243284991621e-2 1.486967654426e-2 1.691493042400e-2 -7.437670100930e-2 -3.242602266099e-2 -1.307743041533e-2 1.121474150267e-1 -1.258573059322e-2 4.325216211758e-3 -8.388940700792e-2 2.636910171357e-2 -2.409836437173e-2 1.221817833627e-2 -1.143857635291e-2 
2.683754666040e-2 8.856141563816e-2 9.527007687196e-2 -2.262255328367e-2 -1.585305320688e-1 -1.028045508254e-1 -2.980904726441e-3 1.335338375214e-1 1.795969429636e-2 -2.322643670085e-2 -1.668028941986e-2 -3.314882815605e-2 -1.906152283449e-2 -7.395797104538e-2 4.296778521691e-2 -1.104489504794e-2 6.809801508832e-2 -8.447920353854e-2 4.692131055742e-2 -3.467563773342e-2 5.583186085832e-2 3.285627223700e-2 7.456182804709e-2 -8.978742662472e-2 -1.086135049858e-2 -1.205917737707e-2 -2.821611441066e-2 9.044397841497e-2 -7.227358649966e-3 6.457357150961e-2 7.370265821663e-2 -1.275876165845e-1 1.098132077768e-2 -1.215106406811e-2 3.192272867304e-2 5.265796267204e-2 7.981953485145e-3 -7.074018975697e-2 1.709951780606e-2 -1.944435342696e-2 2.260247820976e-2 -2.089432913256e-2 -2.022561584913e-3 9.760458323687e-2 5.854721469038e-2 -5.174120160924e-2 -6.604117077809e-2 -9.848574532153e-2 -2.994076803075e-2 -3.345432967908e-2 2.763292756183e-2 1.686551550341e-2 5.883529336480e-2 -1.610187219140e-1 -2.303674333475e-2 
-3.687166646020e-2 7.756046958736e-2 2.065022979236e-2 5.583106083426e-2 -7.318294696731e-3 4.727203970949e-3 2.438621845576e-2 -4.300357806542e-2 2.668640010707e-2 4.025315302898e-2 5.649582683375e-2 -2.191873958274e-2 -1.222974123251e-1 -7.261776315424e-2 -9.455065474364e-3 7.852785722438e-2 6.484127348200e-2 -2.929067432594e-2 6.644928666354e-2 5.816877048727e-5 -1.679145526785e-3 -5.498031661688e-2 -1.919993129455e-2 1.444867646651e-2 -1.562664853027e-2 2.595633828981e-2 4.417712377264e-2 -2.469629946870e-2 5.714069561060e-2 1.071700516488e-2 3.163809080090e-2 4.178891532264e-2 -4.538851194543e-3 -4.041836421052e-2 -2.178518549626e-2 2.894585455698e-2 9.310647787612e-2 6.603762625176e-2 2.390730802567e-2 -7.409999845086e-2 -5.480133557956e-3 -9.831770903703e-3 1.928227723288e-1 2.080721759458e-2 -4.244114760412e-3 -7.560705828379e-2 -2.199276890555e-2 -2.496047316403e-2 2.038774047213e-2 -1.641874450686e-2 8.009921207639e-3 -1.543942263210e-1 3.525141511466e-2 2.266028932047e-2 -2.043084024915e-2 
2.675594912882e-3 3.731041613305e-2 -4.198949070257e-3 5.438226641672e-2 2.862847866282e-2 7.739142824916e-2 -2.804891510309e-2 1.029968618857e-5 -6.955821251289e-2 -1.020261396566e-2 2.027204927645e-2 -8.167033132563e-2 -4.122918008229e-3 -2.997799473150e-2 2.848485773107e-2 1.624620745092e-2 3.764502928169e-2 4.068473077204e-2 8.070685811933e-2 1.031089912745e-1 -5.694110616518e-2 -6.039168678454e-4 -1.360257584357e-2 1.206329207218e-2 -1.282839046103e-2 -1.752570131986e-2 3.166950080869e-2 8.015366976933e-2 -1.277112153000e-2 3.757987829119e-2 -7.342514940816e-2 4.307463802112e-2 2.869080833021e-2 2.224447657015e-3 -1.381282979834e-2 -2.814368269516e-2 7.657806498590e-2 1.494767293830e-3 1.014536373050e-2 -7.106360060235e-2 -7.697295242328e-3 -4.252380963655e-3 2.816858816350e-3 -2.881485109830e-2 9.488889596299e-2 2.713358936963e-2 -6.817013746371e-2 -3.425828010059e-2 8.553809607047e-3 -1.203628389541e-2 -1.939823574691e-2 2.743263337849e-2 -8.011547705028e-3 -1.071961332077e-1 -6.074596255984e-3 
2.401249214413e-2 5.388370017701e-2 -4.328419748228e-2 -1.476703335411e-3 -5.613526727309e-2 -4.044482337055e-2 -2.471436538040e-2 6.510669577435e-2 -1.142343897541e-2 2.144744504076e-3 -2.800851551107e-2 1.308251472727e-3 9.800598625801e-3 8.583767326688e-2 -2.572991651753e-2 1.206696810319e-2 5.931466401808e-2 -1.042679272795e-1 -1.152561173368e-2 3.578301550686e-2 -2.169748302987e-2 -1.711999124924e-3 -8.397878851390e-2 1.539359484992e-1 2.708702836030e-2 -1.771175933859e-2 -2.356134478327e-2 -3.300959306089e-2 4.643608255052e-2 -4.662054229380e-2 1.782734450171e-2 3.394104946344e-2 -1.154319368975e-2 -2.553310512261e-2 -2.365111723850e-2 1.534433535798e-2 -1.468728447722e-2 1.447629893294e-2 1.835595330685e-3 1.840303367312e-2 7.390021667098e-2 -3.297114334337e-2 7.314696769909e-3 -8.099095672973e-2 1.353995198990e-2 5.711807801606e-3 5.722974834350e-2 -7.025080216278e-2 9.467369628824e-3 -5.974139796878e-2 -2.861844536731e-2 1.438957592047e-3 3.231482652244e-2 -7.281587310755e-3 2.066324050665e-2 
-3.068934043405e-2 -7.458979690673e-2 -9.259902134994e-3 2.459617291443e-2 1.911000112932e-1 -3.518498281862e-3 -4.166978782438e-2 -1.128536453274e-1 1.939721404647e-2 -5.916414783463e-2 -1.617313094934e-2 9.275415582547e-3 1.124366951640e-1 -1.189045605618e-2 1.111045554004e-2 -5.348415674647e-2 1.229239601479e-1 6.831586160929e-3 -3.551738095121e-2 -8.926241470206e-3 -1.379339219299e-3 -7.361126120168e-2 4.200573394405e-2 1.903819071848e-2 5.746893239131e-2 -2.842471905695e-2 -6.971399315742e-4 -5.657799178887e-3 -3.985909781295e-2 -3.360442425647e-2 3.928670302082e-2 -8.164236222763e-2 2.459578233817e-2 2.640187292662e-2 2.869112807792e-2 -1.312857267638e-3 1.173534052561e-2 7.589447274860e-2 4.292040741251e-2 -4.313765842830e-2 -4.973509205737e-2 -3.537903273065e-2 6.463437312676e-3 -5.948614789865e-2 2.213928405575e-4 1.024299118921e-2 -7.650531765388e-2 4.473530774493e-3 -7.423649686918e-2 1.304971388170e-2 6.816620009837e-3 9.113031013697e-3 -8.505947676525e-2 1.638788542955e-3 1.425484171936e-3 
6.636491478556e-2 2.431254367635e-2 -3.480155067397e-2 -3.463946981694e-2 -1.701399495374e-2 4.822368277254e-2 3.058370535166e-2 9.850987803910e-3 2.619762781865e-2 5.500974173578e-3 3.321382891082e-2 -4.215191433815e-2 2.009943789021e-2 -3.902485160677e-4 -9.054737857633e-2 4.157350879788e-2 -2.129429880630e-2 9.953818951583e-2 -7.154186086390e-2 -1.607055469598e-2 -1.174771452719e-1 2.411797894729e-2 2.717613375425e-2 1.019397867373e-1 5.029247978653e-2 -3.839306612922e-3 -6.948946457917e-2 1.233333636257e-1 -7.766182520997e-3 9.690871683428e-2 -3.692251009760e-2 -4.510674111244e-4 -7.085975075373e-2 6.413781032251e-4 2.327228852600e-2 -5.818927235134e-2 -6.935068560027e-2 -3.229578958057e-2 4.189337798499e-2 7.600629774600e-2 3.359085247175e-3 -5.900971773757e-2 -5.596785657815e-2 -7.483199465021e-3 1.640451258380e-1 2.844636292607e-2 -3.168979021421e-2 -2.806527911349e-3 -7.882967156005e-2 7.534268635814e-3 -1.048814243110e-2 8.542589722913e-3 -7.017448628961e-3 1.387002467577e-2 1.404686045218e-3 
1.231103177344e-2 -3.063737133937e-2 1.162504484341e-2 7.191216518093e-2 2.866098947185e-3 -2.525212559141e-2 -1.264259098898e-1 -2.118634419478e-2 3.179150774968e-2 -3.160922055829e-3 8.811659854373e-3 1.383909405002e-2 2.197144720437e-2 5.363376332576e-3 -2.634070122494e-3 -1.027273352764e-2 1.052876774924e-2 -3.737233017828e-3 -6.516848068435e-3 2.688912805922e-2 -3.783746206696e-2 3.094722360876e-2 -7.222346012884e-3 -2.980313021687e-2 -9.544243205977e-2 -5.319019536775e-3 5.577255632965e-3 6.641233698099e-3 1.881452431408e-2 1.206250261901e-2 5.040674370503e-2 -8.359234119231e-3 4.885190689932e-3 1.948257840100e-2 -9.491323500006e-3 4.181183819765e-3 3.437602062171e-2 -1.054469469480e-2 -1.247720800526e-3 -2.169274084135e-2 -3.207394274914e-4 -2.687730133508e-2 -1.089437108687e-2 -4.636635235350e-3 2.289102779125e-2 -3.344054761852e-2 -1.510779169625e-2 -2.819558200879e-3 -3.946551120324e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.679472029480e-2 1.194728934544e-1 -5.569843555835e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.928227723288e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.241003882044e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.928227723288e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016975725108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945043205071e-1 5.091082928328e-1 4.630851749353e-1 7.526409642521e-1 4.557074275217e-1 5.027853659773e-1 1.869762833350e-1 4.881622467653e-1 4.908929990807e-2 3.216205979172e-2 6.026442704647e-3 3.106723965135e-2 4.566060692521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021904687569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017974375303e-1 5.042133603096e-1 4.679851290700e-1 7.625648924804e-1 4.575676969537e-1 4.735117361247e-1 1.834057528529e-1 5.083830397844e-1 4.625626384307e-2 2.658209041017e-2 5.626646587118e-3 3.515866375203e-2 4.885197787098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988076954108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885832312498e-1 5.866271668753e-1 3.920154844921e-1 5.764823005962e-1 4.014102942998e-1 5.369580069583e-1 3.064055737515e-1 5.107099925059e-1 4.929652859545e-2 6.442320817889e-2 6.282974828593e-2 5.644694426858e-2 5.588847404979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034379564532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149912010380e-1 4.992195714870e-1 4.698098518066e-1 7.547920408395e-1 4.933456332668e-1 4.938545776627e-1 1.937187377734e-1 4.553677277414e-1 4.796282398639e-2 2.851812366193e-2 1.234968003387e-2 2.565623526176e-2 4.479335997242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013821623921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945825552005e-1 5.091765791790e-1 4.531453309525e-1 7.585223593031e-1 4.590900733971e-1 5.040316089507e-1 1.872016466008e-1 4.872948938029e-1 4.772580012978e-2 3.100979500876e-2 6.143255387376e-3 2.932482153209e-2 4.657290447651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995906277551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992501026558e-1 5.816725230164e-1 3.991234676473e-1 5.944634018435e-1 3.973663273585e-1 4.908436668663e-1 2.926607707871e-1 5.555622376752e-1 5.683908415987e-2 5.694329395873e-2 5.935621956235e-2 6.211329326149e-2 4.971188875860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983295081783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973010608210e-1 5.844305648303e-1 3.991537219011e-1 5.814403728450e-1 3.868990403713e-1 5.003181641615e-1 2.870323668182e-1 5.645172078546e-1 5.299394787427e-2 4.929378370853e-2 6.540073965098e-2 6.453658084745e-2 4.997753009855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017304376892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909477909603e-1 5.103566243023e-1 4.585057888414e-1 7.594545093563e-1 4.611073729012e-1 4.961221128869e-1 1.912956661271e-1 4.856491754337e-1 4.759900225438e-2 3.159213429980e-2 7.092480026395e-3 3.063138240252e-2 4.695033709936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989358400340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784109171951e-1 5.184634975256e-1 4.551181625447e-1 7.499042795957e-1 4.336456756593e-1 4.981390102727e-1 1.821000305924e-1 5.108236504903e-1 4.724390679760e-2 3.090190232768e-2 3.829791282407e-3 3.412788048463e-2 4.664969557203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998050815201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760265321406e-1 5.204125930166e-1 4.432219267742e-1 7.526669663178e-1 4.522785570541e-1 5.035678586968e-1 1.796822365238e-1 5.024680927208e-1 4.656858509882e-2 3.500171880249e-2 3.346278327877e-3 3.424368723087e-2 4.856578249664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008663180646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942976145001e-1 5.101645727349e-1 4.286241519100e-1 7.451898304858e-1 4.732533237569e-1 5.159415739855e-1 1.908607249512e-1 4.843097486762e-1 4.639755347438e-2 3.487203235087e-2 6.932896543892e-3 2.865245821652e-2 4.916669906013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973788466869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939383438452e-1 5.832885492802e-1 4.070794334770e-1 5.692894422978e-1 3.854171322289e-1 5.389344217737e-1 2.981654019179e-1 5.202260245269e-1 4.916849648612e-2 5.714176268741e-2 6.857510781316e-2 5.201800423258e-2 5.054634630201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019658195858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982710217447e-1 5.061856136946e-1 4.618210348584e-1 7.689952176832e-1 4.518447797742e-1 4.995945166271e-1 1.795321186887e-1 4.916748361488e-1 4.842334838893e-2 3.192094264078e-2 4.212163985328e-3 3.041906845579e-2 4.676353316732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019347336231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006210036564e-1 5.052760649908e-1 4.668548060205e-1 7.588808718641e-1 4.616340702827e-1 4.738314427098e-1 1.837191164308e-1 5.067506423271e-1 4.525771042266e-2 2.709022433018e-2 5.285435450375e-3 3.552803457822e-2 4.861791316765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996523394485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932660893593e-1 5.823285377692e-1 3.952150695229e-1 5.961527911886e-1 4.078704635570e-1 5.324862330187e-1 3.030767835285e-1 4.972152832710e-1 5.083012708115e-2 6.304897446341e-2 5.871486870781e-2 5.893474732683e-2 5.738342569030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034492510045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139068448186e-1 4.993025756282e-1 4.671439436741e-1 7.583439699004e-1 4.790576419692e-1 4.964681839698e-1 1.950830753934e-1 4.646781387500e-1 4.794929060507e-2 2.993671589457e-2 1.074150682933e-2 2.566352333179e-2 4.621709928080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011863739978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963657089698e-1 5.094027078455e-1 4.536808350675e-1 7.547732314341e-1 4.671707641626e-1 5.056057595223e-1 1.842903761184e-1 4.796162686866e-1 4.726831293930e-2 3.298880515344e-2 5.784535213842e-3 2.838893434901e-2 4.652750051602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994123396548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976370393569e-1 5.824336602475e-1 3.891999736495e-1 6.036812965318e-1 3.976775559067e-1 4.952254560238e-1 2.910289230242e-1 5.521425993685e-1 5.863536293537e-2 5.932920449508e-2 5.599533756755e-2 6.065799446672e-2 5.047899297433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978793548826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970676636667e-1 5.836526060194e-1 4.107311666487e-1 5.628873863513e-1 3.938584539358e-1 4.965904864182e-1 2.970994427168e-1 5.573448636889e-1 5.086272945879e-2 4.605633386531e-2 6.958904649078e-2 6.459794773457e-2 4.845542183080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013081101163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905775680747e-1 5.109268684220e-1 4.625779758303e-1 7.481348116763e-1 4.673907070884e-1 4.961237945216e-1 1.978687658128e-1 4.778616198351e-1 4.763158409071e-2 3.061596928303e-2 8.474486069221e-3 2.918163440494e-2 4.571531605373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998479190365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791774523978e-1 5.183731438609e-1 4.487994914848e-1 7.612099382763e-1 4.454927396812e-1 5.051279595331e-1 1.739585209097e-1 5.023036416090e-1 4.793859580726e-2 3.230734617497e-2 2.039750311820e-3 3.482904087991e-2 4.692156943816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000321202096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824088635391e-1 5.162450133177e-1 4.450369742611e-1 7.544975174658e-1 4.514342249634e-1 4.995322351845e-1 1.806368150317e-1 5.048849529835e-1 4.561610259606e-2 3.337870600948e-2 3.386405833419e-3 3.464287256904e-2 4.862051834166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994353919238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781532384789e-1 5.195926238161e-1 4.390536209594e-1 7.473482033325e-1 4.483734264506e-1 5.049429426676e-1 1.818063297095e-1 5.075853440934e-1 4.555489587379e-2 3.313185158014e-2 3.205143729507e-3 3.552583153849e-2 5.008046700827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016786787956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955272390008e-1 5.096737612438e-1 4.545867408528e-1 7.561856166248e-1 4.906604012847e-1 5.004990639645e-1 1.872322005681e-1 4.627528566027e-1 4.666173095726e-2 3.191800398651e-2 8.251921809963e-3 2.668292367145e-2 4.615432738818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010687047831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985047993350e-1 5.077742144261e-1 4.523906626026e-1 7.405826311585e-1 4.725316861969e-1 5.008431724160e-1 1.931135189292e-1 4.827012881827e-1 4.665909112078e-2 3.404946503057e-2 7.199638438215e-3 2.729722755820e-2 4.703965243603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023818415888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984405066683e-1 5.056894365845e-1 4.645963734629e-1 7.740042110123e-1 4.549356018151e-1 4.786638308459e-1 1.779586052886e-1 5.073107476989e-1 4.663840968496e-2 2.656645519037e-2 4.792390608192e-3 3.503895762966e-2 4.918288939850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984985429444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940997886100e-1 5.875505234190e-1 3.848289494809e-1 5.627470034901e-1 4.245893593814e-1 5.437253435548e-1 2.982248168728e-1 5.074237840057e-1 4.697404444393e-2 6.406547075367e-2 6.797390690526e-2 4.984534707876e-2 5.293709144808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973842422394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882793530562e-1 5.897304714577e-1 4.006109557421e-1 5.950527560439e-1 3.646557723281e-1 5.426846128831e-1 2.839785607210e-1 5.291853981337e-1 5.260571978432e-2 5.387689413211e-2 5.437203654384e-2 6.603088590025e-2 5.277900566730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983473624474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978181445346e-1 5.807982282834e-1 4.040889329858e-1 5.810215588569e-1 3.994870371203e-1 5.351609814311e-1 2.978873764351e-1 5.089773294966e-1 4.992843385010e-2 5.734324771818e-2 6.538819427991e-2 5.419316963992e-2 5.138098984177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992843840065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948986339182e-1 5.811650744003e-1 3.978873541671e-1 5.902088060065e-1 4.062452087332e-1 5.319057490753e-1 3.006835354000e-1 5.048283676852e-1 5.039065872642e-2 6.452906396889e-2 5.999733505671e-2 5.494034029102e-2 5.516371263593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032614908399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.172387110605e-1 4.963329708072e-1 4.640840866596e-1 7.797158304695e-1 4.637412748817e-1 4.760885670587e-1 1.743084797756e-1 5.012765580065e-1 4.698122983970e-2 2.672089482839e-2 5.930660140592e-3 3.196507534115e-2 4.823056953014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000720505849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767074081494e-1 5.172401850349e-1 4.477079215973e-1 7.541268032341e-1 4.466766690511e-1 4.974342238000e-1 1.829055801456e-1 5.089156441340e-1 4.634396013202e-2 3.392248070608e-2 2.620379659452e-3 3.784750688695e-2 4.827174331778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994792119729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793222345323e-1 5.173106062537e-1 4.571310537859e-1 7.473736706992e-1 4.369537821800e-1 4.943686322102e-1 1.850080382181e-1 5.110574392376e-1 4.694019742769e-2 3.219176286854e-2 4.202751970777e-3 3.597142073505e-2 4.696052961004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012129884944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935124233779e-1 5.097998802657e-1 4.405878444011e-1 7.567877770905e-1 4.706894338096e-1 5.152326297856e-1 1.841530946165e-1 4.780665775557e-1 4.949059732071e-2 3.491443806726e-2 5.382411145375e-3 2.763593171476e-2 4.587684579300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009826653860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981388743264e-1 5.077599467879e-1 4.431845667008e-1 7.603113714361e-1 4.628876102094e-1 5.137406408103e-1 1.791168927746e-1 4.824117011532e-1 4.980749443833e-2 3.352365973047e-2 4.770368429558e-3 2.866918790223e-2 4.550433916058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972822151895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894630129830e-1 5.870067823437e-1 4.016387172235e-1 5.761679066596e-1 3.817257191297e-1 5.387461078171e-1 2.953475744098e-1 5.252018783172e-1 5.080266505902e-2 5.666097478289e-2 6.357342930542e-2 5.537495039083e-2 5.111243347366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995114040564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817178182811e-1 5.156838573868e-1 4.609607655281e-1 7.511934685274e-1 4.470182455639e-1 4.926745149033e-1 1.867508604553e-1 4.941548478585e-1 4.808124338001e-2 3.439286616920e-2 4.697031639015e-3 3.247556820653e-2 4.531295266484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997488531834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834413628925e-1 5.149620994754e-1 4.493648723884e-1 7.587345910254e-1 4.543802645498e-1 4.934966788154e-1 1.807806546552e-1 4.994559567158e-1 4.628258601439e-2 3.172543898996e-2 4.353326888175e-3 3.361851823463e-2 4.689218118888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999921054108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813161685532e-1 5.171604217508e-1 4.494489106644e-1 7.599501408834e-1 4.587291883112e-1 4.971639947805e-1 1.758163037240e-1 4.958293906664e-1 4.624192173164e-2 3.408510844132e-2 2.834155864442e-3 3.357647276144e-2 4.776887597522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996985257484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822198510061e-1 5.170359638599e-1 4.559086594116e-1 7.631322087292e-1 4.446403122045e-1 4.964592386311e-1 1.727357118983e-1 5.008266205665e-1 4.769031848292e-2 3.504591942586e-2 1.997257570276e-3 3.274773031635e-2 4.654546538194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000364829916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837095913742e-1 5.144194108007e-1 4.527497181496e-1 7.668479395966e-1 4.479347038580e-1 4.919858769067e-1 1.749420112365e-1 5.032280400818e-1 4.593854698748e-2 3.431910835918e-2 3.139357887907e-3 3.348451340597e-2 4.766601127159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998493527214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874098419489e-1 5.136848888718e-1 4.519619779748e-1 7.659273229585e-1 4.536299229580e-1 5.034655300006e-1 1.675739437956e-1 4.913813672879e-1 4.845237768498e-2 3.523573746544e-2 2.630987306961e-3 3.215156728639e-2 4.498806167369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000786295251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880862722682e-1 5.130524566202e-1 4.489519292116e-1 7.713254314544e-1 4.561518998220e-1 5.040416620494e-1 1.674229994073e-1 4.890350942012e-1 4.845948101065e-2 3.550131505753e-2 2.015705434473e-3 3.159780442702e-2 4.514424428651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992196665679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806772007482e-1 5.166083731198e-1 4.533474938412e-1 7.478537477086e-1 4.475225574344e-1 5.009572026577e-1 1.878616202382e-1 4.926168264406e-1 4.880918941342e-2 3.535063997389e-2 3.802104258267e-3 3.138519964773e-2 4.540451019625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013127082280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922293125465e-1 5.099248505180e-1 4.809951930274e-1 7.420212669244e-1 4.405700091039e-1 4.634487082900e-1 1.993501224953e-1 5.224828242172e-1 4.543915157982e-2 2.475369292761e-2 8.114539423488e-3 3.567978434474e-2 4.811762688217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000326841721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774574071624e-1 5.183858482428e-1 4.463668596285e-1 7.597401749642e-1 4.471953445383e-1 5.025015699046e-1 1.770255213398e-1 5.050807693066e-1 4.728964824666e-2 3.354042643995e-2 2.460683166842e-3 3.576639491345e-2 4.751619386729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993073201858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807265207380e-1 5.182897979151e-1 4.481649899304e-1 7.449927983832e-1 4.491576854611e-1 4.994864356067e-1 1.845830052226e-1 5.035840139386e-1 4.700436461601e-2 3.286684334104e-2 4.463021109506e-3 3.258700744062e-2 4.716671815554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014994545612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001649819994e-1 5.048681858086e-1 4.947628002081e-1 7.378887059563e-1 4.487716029485e-1 4.515333436078e-1 2.024220602968e-1 5.134041424758e-1 4.498465579958e-2 2.462783576776e-2 9.720501431434e-3 3.471383475093e-2 4.713189456072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994903036974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757237969692e-1 5.191245589263e-1 4.478489552189e-1 7.420157339106e-1 4.411666531188e-1 5.062365129453e-1 1.920769751911e-1 5.034412744278e-1 4.852545621623e-2 3.554518986976e-2 4.458863153895e-3 3.282040221304e-2 4.591866481250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991691912500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753526191448e-1 5.217774188908e-1 4.404474170560e-1 7.492411990103e-1 4.411563909657e-1 5.063476585955e-1 1.788094563352e-1 5.132795634869e-1 4.772365282801e-2 3.277156818454e-2 2.586045015077e-3 3.400997119304e-2 4.818895179426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998188582047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761302904818e-1 5.199168889922e-1 4.498138840176e-1 7.512507916007e-1 4.376352228764e-1 5.011239353007e-1 1.791246478616e-1 5.141900991621e-1 4.723822621797e-2 3.241891151178e-2 2.598700886637e-3 3.868661682869e-2 4.806036630877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025517661100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066535054270e-1 4.999863652991e-1 4.808489454647e-1 7.707001798478e-1 4.538985192752e-1 4.632716460420e-1 1.816479293081e-1 5.064155067877e-1 4.568177143019e-2 2.614693924344e-2 7.442513507313e-3 3.521065779711e-2 4.761318167002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996507228197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799227346819e-1 5.176737137727e-1 4.493956677392e-1 7.576345401754e-1 4.465299312994e-1 4.995437464182e-1 1.794945250420e-1 5.031786865294e-1 4.671405484938e-2 3.391916519793e-2 2.739542439443e-3 3.235665692855e-2 4.740426312382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995708114078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830462800102e-1 5.162724830222e-1 4.478273106753e-1 7.586113030643e-1 4.486954164023e-1 5.022717510378e-1 1.768784600810e-1 4.998184848421e-1 4.764772764680e-2 3.350577471656e-2 3.257647371937e-3 3.138207211868e-2 4.649340308868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002984574426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855075051922e-1 5.144136600957e-1 4.555978204770e-1 7.527995766040e-1 4.468783634248e-1 4.983065500250e-1 1.783737983333e-1 5.030470793461e-1 4.807333739945e-2 3.295868927969e-2 3.720223701827e-3 3.677272236600e-2 4.653524818137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022095314438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035471212755e-1 5.032154911144e-1 4.917253810703e-1 7.520367454933e-1 4.538801727162e-1 4.547945964359e-1 1.934286798997e-1 5.088101374306e-1 4.487343132593e-2 2.433796401511e-2 8.923651119293e-3 3.512430473677e-2 4.739763780455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995341238781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814756832593e-1 5.166031801562e-1 4.524116049717e-1 7.546804536447e-1 4.464384439740e-1 5.013294973307e-1 1.795676303347e-1 4.984223292236e-1 4.816273651355e-2 3.472512263780e-2 3.272522746887e-3 3.209192377709e-2 4.616011021107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995103279151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841840206069e-1 5.163050359412e-1 4.510395805213e-1 7.648144330060e-1 4.527644384089e-1 4.961484457840e-1 1.693238453009e-1 4.993576489300e-1 4.660637673062e-2 3.260868174679e-2 2.125626508245e-3 3.237601779864e-2 4.744912786803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993525940248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800856087350e-1 5.181335950416e-1 4.524290826773e-1 7.529186728159e-1 4.509135372597e-1 4.936639000554e-1 1.808223237265e-1 5.009421820445e-1 4.720787933754e-2 3.205682596518e-2 4.129474024920e-3 3.368082444799e-2 4.654203411633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995984778114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807754030127e-1 5.164476814475e-1 4.682241221976e-1 7.470978105581e-1 4.474901041901e-1 4.838835180286e-1 1.909399243324e-1 4.952148876831e-1 4.759975420479e-2 3.349496041228e-2 6.354447442135e-3 3.326972107615e-2 4.519244352909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011745710305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922439159041e-1 5.098658888030e-1 4.784063995722e-1 7.510388800458e-1 4.502799901814e-1 4.639528135707e-1 1.922036811928e-1 5.129981365337e-1 4.503830015960e-2 2.573106240821e-2 7.893456069146e-3 3.415547798973e-2 4.793770787493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995949489022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813290413679e-1 5.169813695352e-1 4.471838907765e-1 7.516841392876e-1 4.538529365091e-1 5.040873161571e-1 1.805933568093e-1 4.955717665693e-1 4.765650118163e-2 3.440763518137e-2 3.730129998840e-3 3.299301243833e-2 4.587839321000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997280340735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809000617607e-1 5.172553260388e-1 4.460974363952e-1 7.674424868937e-1 4.515992984556e-1 5.042222992556e-1 1.706497452120e-1 4.969146523224e-1 4.843287730008e-2 3.374599979490e-2 2.094973216415e-3 3.167909967987e-2 4.624608440977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001345926532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777915221189e-1 5.187571364204e-1 4.558989199306e-1 7.543188054028e-1 4.501485823599e-1 4.904723057111e-1 1.844106841150e-1 5.025427100936e-1 4.591049116321e-2 3.512823518584e-2 4.258302125997e-3 3.398798410251e-2 4.772024780187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003182583404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842904273849e-1 5.147201339858e-1 4.521773714387e-1 7.574567891979e-1 4.541110865177e-1 4.929790122641e-1 1.787898916848e-1 5.018271868225e-1 4.621863237230e-2 3.298629078475e-2 3.694018501733e-3 3.635128264028e-2 4.758045980848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994847347094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768954603771e-1 5.190493202476e-1 4.438980626335e-1 7.505212939663e-1 4.394713314948e-1 5.084869927157e-1 1.816261823939e-1 5.073145721671e-1 4.833979962551e-2 3.432971790794e-2 2.866213126457e-3 3.535817320881e-2 4.669022722956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017645699990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972868745390e-1 5.076476851738e-1 4.394772531808e-1 7.612043843215e-1 4.726630892420e-1 5.127929572686e-1 1.848856465745e-1 4.793915899885e-1 4.826866264230e-2 3.433038954445e-2 5.460656788597e-3 2.701840926173e-2 4.721810146418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985198611746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886818201754e-1 5.873493509895e-1 3.875509087682e-1 5.844718463930e-1 3.904198312734e-1 5.482802076169e-1 2.951752570615e-1 5.197426287375e-1 5.168961391062e-2 6.020352920797e-2 6.083506757612e-2 5.685864582966e-2 5.393990420589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017980270773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940284168089e-1 5.088788664377e-1 4.860119407714e-1 7.458038034076e-1 4.490172531444e-1 4.603391043454e-1 1.973232290372e-1 5.121838026279e-1 4.517783200316e-2 2.454636168294e-2 8.432382932545e-3 3.857131645011e-2 4.766596112333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013601482991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894743416487e-1 5.135532996154e-1 4.705406352374e-1 7.653966817415e-1 4.340519947553e-1 4.759279066723e-1 1.725744828935e-1 5.264579366661e-1 4.702835729547e-2 2.611425881587e-2 4.092826881069e-3 3.883277410385e-2 4.955598666485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976900610385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930763766786e-1 5.868100209426e-1 3.806426945679e-1 5.775222958879e-1 3.958487696351e-1 5.501601446571e-1 2.926461329064e-1 5.207186436187e-1 5.026166254835e-2 6.048000855027e-2 6.421608052091e-2 5.158906544807e-2 5.292871442312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016205463301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964306429270e-1 5.071177417335e-1 4.444756299818e-1 7.564622520135e-1 4.790149061023e-1 5.074376813598e-1 1.913439043648e-1 4.733259144931e-1 4.681652087057e-2 3.393266940669e-2 6.987353909923e-3 2.602851724639e-2 4.683172889158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012130238331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921638207007e-1 5.091439062830e-1 4.621674158086e-1 7.590346308911e-1 4.593143104300e-1 4.968676354261e-1 1.882351322423e-1 4.837898771861e-1 4.840803059865e-2 3.101329814204e-2 7.596994504219e-3 2.879165459484e-2 4.560353152315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994924553551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786545953069e-1 5.188551674321e-1 4.405842213048e-1 7.530779449424e-1 4.533637461527e-1 5.034298990275e-1 1.771165605704e-1 5.048607419059e-1 4.601438974193e-2 3.317322536837e-2 2.876486425412e-3 3.392541657059e-2 4.899215880184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995906885095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784550324130e-1 5.181219799380e-1 4.406346916517e-1 7.535918545691e-1 4.586472299201e-1 5.033185395950e-1 1.796941670874e-1 4.998133927848e-1 4.569789976863e-2 3.338165540841e-2 3.767269652130e-3 3.255253066948e-2 4.823064163750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015038470219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002092997971e-1 5.073960887720e-1 4.628463754656e-1 7.521391539252e-1 4.599963414033e-1 5.079077547709e-1 1.835018934578e-1 4.785568312433e-1 4.972773255391e-2 3.513474596648e-2 5.490236075976e-3 2.728586671683e-2 4.484615007064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038416686099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132505120860e-1 5.027641765162e-1 4.777204678090e-1 7.592862585465e-1 4.979978328479e-1 4.901976568436e-1 1.866009446558e-1 4.502110360827e-1 4.835190126217e-2 2.896967355495e-2 1.290726653572e-2 2.448987681438e-2 4.566908254424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974856191341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976774189189e-1 5.866754988873e-1 4.167590842606e-1 5.513311620892e-1 3.971888590745e-1 5.071457844708e-1 2.884662594706e-1 5.537835232894e-1 5.012482171610e-2 4.343783540598e-2 7.084047634007e-2 6.377322948165e-2 4.765223793611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997503746481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975105089802e-1 5.830938908053e-1 3.777006160495e-1 6.055860237218e-1 4.062878192224e-1 5.119846719771e-1 2.888983395643e-1 5.410442017010e-1 6.075335831944e-2 6.559472865141e-2 5.111540337919e-2 5.818403554943e-2 4.975014855955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024150934419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022684059142e-1 5.054779145263e-1 4.611234461246e-1 7.597436665582e-1 4.555951243133e-1 5.059941124182e-1 1.782484192110e-1 4.907612519200e-1 4.971789318301e-2 3.449418885762e-2 3.474143254599e-3 2.995229687765e-2 4.730007126013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992177551336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004092075410e-1 5.796077694395e-1 4.063377343978e-1 5.970458356505e-1 3.787738302266e-1 5.328633984522e-1 2.963014446890e-1 5.214887942918e-1 5.265857468685e-2 5.538100322778e-2 5.730293806707e-2 5.994742827156e-2 5.405959239428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982137085329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900693744679e-1 5.867788790278e-1 3.853055449773e-1 5.542055081100e-1 4.232875999386e-1 5.416761054295e-1 3.075754611225e-1 5.075803930824e-1 4.661465539522e-2 6.466296999552e-2 6.927958372468e-2 5.140218547512e-2 5.369882458253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020211093008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019592437284e-1 5.046406684421e-1 4.652793506440e-1 7.671507611884e-1 4.533953722396e-1 4.772585255737e-1 1.789649467675e-1 5.091983178304e-1 4.628058810278e-2 2.675568328716e-2 5.266180535745e-3 3.517691199170e-2 4.888454267695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994708059871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787574983775e-1 5.173309471684e-1 4.571286703639e-1 7.525567975156e-1 4.424163588120e-1 4.939340028951e-1 1.814575286759e-1 5.062264915727e-1 4.756045718124e-2 3.061234133221e-2 3.740683720978e-3 3.641588637441e-2 4.657039588121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977518411708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887378912349e-1 5.896388526240e-1 3.873248535076e-1 5.579440770609e-1 4.194727840697e-1 5.468488486089e-1 2.936520046483e-1 5.157782870275e-1 4.692891000483e-2 6.061392049018e-2 6.813083978154e-2 4.949160442234e-2 5.295553822693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999089499068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034922370787e-1 5.784717184476e-1 4.010976913895e-1 5.999056229747e-1 3.962978983871e-1 5.319944555625e-1 2.934938239022e-1 5.122321976562e-1 5.192854194636e-2 5.833427612694e-2 5.720933072371e-2 5.923854592287e-2 5.539315895005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019195224984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027492426917e-1 5.033333060522e-1 4.934811998277e-1 7.554319955812e-1 4.511196652181e-1 4.502066193326e-1 1.900905988905e-1 5.124033625247e-1 4.521555872928e-2 2.464905686523e-2 7.661085341387e-3 3.534058542069e-2 4.751294850901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995324154474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857576241472e-1 5.152914572473e-1 4.520018886221e-1 7.534820091493e-1 4.500135561246e-1 4.948430765650e-1 1.788188418743e-1 5.025050115076e-1 4.680699081899e-2 3.176846539432e-2 3.764210679029e-3 3.343129237026e-2 4.683972997434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973825110426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850897973575e-1 5.922834946461e-1 4.018999707315e-1 5.571450005040e-1 3.943307284094e-1 5.400066942783e-1 2.978391876281e-1 5.267017789629e-1 4.825647027003e-2 5.758235015346e-2 6.820632952995e-2 5.330313058060e-2 5.118017737416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028131171357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024277041671e-1 5.082129244810e-1 4.355501470576e-1 7.706504713764e-1 5.081496388232e-1 5.186810115337e-1 1.748032771766e-1 4.497475700970e-1 4.889324343790e-2 3.201235715169e-2 9.666115928869e-3 2.318237973125e-2 4.615433039437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995090589514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778567853943e-1 5.178449685672e-1 4.552609997819e-1 7.445780899909e-1 4.395856486504e-1 5.068344913032e-1 1.871907890466e-1 4.992262578815e-1 4.985372029851e-2 3.596003256880e-2 3.153820705050e-3 3.244651490643e-2 4.529847041962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989758070451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778269070025e-1 5.188578396635e-1 4.479463230049e-1 7.513686689279e-1 4.436491324651e-1 5.034697606985e-1 1.780222554883e-1 5.051658413209e-1 4.754824770601e-2 3.312707820462e-2 3.139588516216e-3 3.317007892529e-2 4.646634852756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034250922846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.197238392408e-1 4.963654352305e-1 4.778868246799e-1 7.443390242144e-1 4.845480664349e-1 4.832405076945e-1 2.047825493306e-1 4.639973167172e-1 4.771196436392e-2 2.562227377247e-2 1.395556928029e-2 2.777821647823e-2 4.429933540889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983874756014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826015188962e-1 5.887553403542e-1 3.895775871853e-1 5.857984897153e-1 3.926233304259e-1 5.371513886286e-1 3.020800881246e-1 5.168601143094e-1 5.060815789207e-2 6.249528430864e-2 5.827424271272e-2 5.945883189453e-2 5.759038156676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022251641065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049362537249e-1 5.032443519054e-1 4.733144219512e-1 7.608259630843e-1 4.584701473765e-1 4.687530498314e-1 1.844083143947e-1 5.061501576147e-1 4.577745466540e-2 2.660610788629e-2 5.860141254074e-3 3.519603653373e-2 4.870924084213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017622290538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981741780147e-1 5.056850266113e-1 4.683829789975e-1 7.518372452001e-1 4.505122834788e-1 4.905952276668e-1 1.958435573514e-1 4.944342975299e-1 4.776813299779e-2 3.026625540407e-2 6.944874180786e-3 3.145848604099e-2 4.571974706429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011499937778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928201510910e-1 5.089113322105e-1 4.614220559050e-1 7.513802246045e-1 4.460126113836e-1 4.928616679611e-1 1.976717431027e-1 4.967763857252e-1 4.792657708044e-2 3.025385219539e-2 7.776768398184e-3 3.156320321967e-2 4.612336490029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993999682836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987354029461e-1 5.789345631789e-1 4.046441178152e-1 5.849237039041e-1 4.021353999906e-1 4.708376534569e-1 3.023736063800e-1 5.634725050965e-1 5.359564777550e-2 4.949268366112e-2 6.666004743807e-2 6.644679875677e-2 5.174755243657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996688950062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.071687379307e-1 5.755600883828e-1 4.011346847011e-1 6.007854131829e-1 4.089241035736e-1 4.688553968596e-1 2.964404279484e-1 5.530379748344e-1 5.553613286261e-2 5.323206761425e-2 6.141263356547e-2 6.361773326825e-2 5.098355533814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008762469128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938860039403e-1 5.086606180994e-1 4.594837796364e-1 7.524396153849e-1 4.446331727118e-1 4.954384399260e-1 1.951860567786e-1 4.950153102480e-1 4.836184596078e-2 3.202598735562e-2 6.532742992569e-3 3.124959110883e-2 4.584930498468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014134860675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894358146830e-1 5.128494724479e-1 4.674193229664e-1 7.547668365358e-1 4.451906575391e-1 4.788234018983e-1 1.844495755628e-1 5.190856169338e-1 4.603185018875e-2 2.615814162030e-2 5.497518020479e-3 3.555940473043e-2 4.886724754764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999002374528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770142926594e-1 5.197139040154e-1 4.326570613907e-1 7.565173310362e-1 4.500040145510e-1 5.106265887921e-1 1.794708031694e-1 5.055258111817e-1 4.715804330407e-2 3.407671617726e-2 2.889916220010e-3 3.489398676631e-2 4.845390526416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995234925900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768037125735e-1 5.199873790082e-1 4.469856957578e-1 7.537632371662e-1 4.455157549410e-1 4.991428954550e-1 1.800250121315e-1 5.061109268257e-1 4.664338173485e-2 3.376297204149e-2 3.430997895672e-3 3.465978866495e-2 4.840317170391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016956382120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976138642559e-1 5.068484140560e-1 4.659007479432e-1 7.625561718416e-1 4.471841369667e-1 4.792974915969e-1 1.815318771082e-1 5.146329821210e-1 4.596706440012e-2 2.670150827094e-2 5.155950005464e-3 3.485737061059e-2 4.870880294353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994861816733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775788270988e-1 5.197371068995e-1 4.472191652877e-1 7.536814342686e-1 4.446173786732e-1 5.067596872082e-1 1.767920539160e-1 5.037473189760e-1 4.821281566743e-2 3.404799068234e-2 2.431481534265e-3 3.321503241663e-2 4.682152410434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993431409834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757970674286e-1 5.197952080048e-1 4.461986564763e-1 7.511917077072e-1 4.391712053300e-1 5.035727886495e-1 1.802957844081e-1 5.123904350926e-1 4.757662979988e-2 3.332871854250e-2 2.870040880386e-3 3.375243607812e-2 4.749073143660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997674155533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792130693253e-1 5.172861548346e-1 4.494403595604e-1 7.619567843697e-1 4.441426679238e-1 5.005657326309e-1 1.750261140292e-1 5.057575456108e-1 4.689048038674e-2 3.300283320588e-2 2.360762264946e-3 3.464361767951e-2 4.738803371072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997646678043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809452651599e-1 5.172375932398e-1 4.454607403761e-1 7.619350399444e-1 4.432592671490e-1 5.060009339300e-1 1.713485297479e-1 5.079388408937e-1 4.681368318988e-2 3.266977402701e-2 1.683188181493e-3 3.442222419256e-2 4.793159801168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020807997372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990823111036e-1 5.056833763500e-1 4.675754978963e-1 7.615748126936e-1 4.569399623344e-1 5.013564459767e-1 1.815280041840e-1 4.829793554004e-1 4.972892937925e-2 3.467246135708e-2 5.528145560719e-3 2.864031348040e-2 4.551838165561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993564739398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778179783287e-1 5.179872292689e-1 4.356775528246e-1 7.530315018322e-1 4.549323338667e-1 5.121308936664e-1 1.808828348243e-1 4.966507620538e-1 4.706563422685e-2 3.577796590789e-2 3.174789215952e-3 3.122136580764e-2 4.721389757359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017284814274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005242864609e-1 5.051456735093e-1 4.545141050794e-1 7.492511172829e-1 4.828975369406e-1 5.062764000308e-1 1.920670139159e-1 4.655535105389e-1 4.748541785683e-2 3.306422115415e-2 7.458200974414e-3 2.735860991562e-2 4.568872061435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997079166115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026775312155e-1 5.791081557683e-1 3.906431118694e-1 6.113206443707e-1 3.954663985208e-1 5.073357034811e-1 2.905911789740e-1 5.389891350947e-1 6.058435861440e-2 6.479855959512e-2 5.195232331381e-2 5.346749329409e-2 5.014457200286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015692019473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939994469259e-1 5.103965485173e-1 4.651209998323e-1 7.484433502797e-1 4.669572967659e-1 4.997895943817e-1 1.892090253956e-1 4.797243384315e-1 4.793126512703e-2 3.374601992056e-2 7.046603797525e-3 2.704484013297e-2 4.628268996544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984776806232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944015967618e-1 5.837131739969e-1 4.109845192738e-1 5.744210212019e-1 3.966289373391e-1 5.027098187313e-1 2.931982430133e-1 5.488929074648e-1 5.388196015861e-2 5.218777054184e-2 6.404998044957e-2 6.284380408606e-2 4.686307321294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999225037113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.061227034056e-1 5.771997036204e-1 4.103930253870e-1 5.958504486459e-1 3.971840095589e-1 5.037848452699e-1 2.919799517593e-1 5.370734160166e-1 5.675673458372e-2 5.836625611237e-2 5.954569111023e-2 5.706439047722e-2 4.790386116562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017574132567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015636272423e-1 5.037967938797e-1 4.609694579569e-1 7.491397749286e-1 4.874143597962e-1 4.992090233932e-1 1.946242907059e-1 4.608142882338e-1 4.699058446352e-2 3.196103314256e-2 8.591738400032e-3 2.736349800585e-2 4.513566241834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994135980442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839773283670e-1 5.160361220120e-1 4.515805007155e-1 7.585577240015e-1 4.455229366524e-1 4.994748864765e-1 1.737151581996e-1 5.049261162304e-1 4.708610146525e-2 3.125944485299e-2 2.770225137463e-3 3.218959894393e-2 4.703983738707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993286334526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793618165149e-1 5.178283292500e-1 4.381866775961e-1 7.522696213214e-1 4.515490553765e-1 5.062600662204e-1 1.813091580694e-1 5.029527718699e-1 4.600785344155e-2 3.293359046426e-2 3.288526190497e-3 3.276437664970e-2 4.857449156136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994661845326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814301629422e-1 5.176276201029e-1 4.415547820469e-1 7.518069692344e-1 4.548952800250e-1 5.034294053968e-1 1.785746750252e-1 5.015547568935e-1 4.567922810639e-2 3.325462354511e-2 3.459522666524e-3 3.262846058741e-2 4.876635875399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994641167919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795472792105e-1 5.178766830249e-1 4.496523908697e-1 7.552909318243e-1 4.438081158807e-1 5.057438260527e-1 1.769819933680e-1 5.014548667733e-1 4.813104638213e-2 3.369310202210e-2 2.752420331417e-3 3.319678994287e-2 4.651172223660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994429152705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838310379076e-1 5.158910072378e-1 4.502763214600e-1 7.612916558572e-1 4.465202116805e-1 4.975912798845e-1 1.722549718299e-1 5.055942486481e-1 4.656718210847e-2 3.216313136119e-2 2.328453628981e-3 3.251968394202e-2 4.759996715869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995244414877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823595972196e-1 5.167186509883e-1 4.457039982447e-1 7.612385886669e-1 4.498425991780e-1 5.059354103137e-1 1.714454947856e-1 5.013033064972e-1 4.750833183482e-2 3.234854321035e-2 1.781327158368e-3 3.201355078222e-2 4.704501599709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995075171979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804610411331e-1 5.170013051873e-1 4.493280805867e-1 7.575050861670e-1 4.474256755069e-1 5.022356928092e-1 1.770164861696e-1 5.008096217773e-1 4.772302821369e-2 3.290076482833e-2 2.448489397966e-3 3.361993466693e-2 4.659996553557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019440815639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994202288783e-1 5.070626603890e-1 4.815716511318e-1 7.584387534376e-1 4.516605470985e-1 4.640540487426e-1 1.831753054486e-1 5.122222225294e-1 4.532144756463e-2 2.523791091588e-2 5.779931351616e-3 3.655688225790e-2 4.893922589365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997246287495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778605787427e-1 5.187679972985e-1 4.439006813667e-1 7.540908262077e-1 4.483676357403e-1 5.071700610955e-1 1.791736694615e-1 5.031007009724e-1 4.818791180758e-2 3.362337652817e-2 2.698511086339e-3 3.369203430413e-2 4.661230288386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995148344236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820392581257e-1 5.165848072919e-1 4.492903153347e-1 7.587570589156e-1 4.435100133326e-1 5.024438692017e-1 1.753812868534e-1 5.033751293747e-1 4.798830012466e-2 3.366784292035e-2 2.514808183847e-3 3.303483852989e-2 4.656081604698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019507176841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002020920662e-1 5.064133438188e-1 4.523814560048e-1 7.580634637826e-1 4.826921476297e-1 5.003108527736e-1 1.846657619823e-1 4.734401086997e-1 4.717883811654e-2 3.353326300593e-2 6.160124586889e-3 2.760092215982e-2 4.686480221440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993547230552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992253074427e-1 5.827442951986e-1 3.908597082978e-1 5.885605147889e-1 4.108799531276e-1 5.375557302763e-1 2.916547681468e-1 5.091221381470e-1 4.933436208725e-2 6.293769783306e-2 5.957912752544e-2 5.603388462101e-2 5.505974305964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996515398616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754134746311e-1 5.198821927743e-1 4.493072271749e-1 7.574537398671e-1 4.439859619787e-1 4.986694060893e-1 1.803465950098e-1 5.052544496206e-1 4.750670271462e-2 3.386863193052e-2 2.489592833560e-3 3.518579630970e-2 4.715162768212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007951992270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884156015271e-1 5.141530668678e-1 4.714477129920e-1 7.545128644522e-1 4.416425338289e-1 4.701794523223e-1 1.834427231761e-1 5.225040553734e-1 4.582680307050e-2 2.535846297655e-2 5.856081306929e-3 3.548751772975e-2 4.912511664649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975348712830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942991509402e-1 5.871281783808e-1 3.975988079784e-1 5.793494101514e-1 3.849821449076e-1 5.445240853697e-1 2.831164181350e-1 5.259680265079e-1 5.044161055864e-2 5.622482764215e-2 6.262914305223e-2 5.770732238434e-2 5.137958682151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036163448506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.174570627759e-1 4.967806989921e-1 4.747250081495e-1 7.701734593693e-1 4.718317662393e-1 4.694088291036e-1 1.818111667249e-1 4.941097886714e-1 4.612842895248e-2 2.680120907720e-2 9.311937794671e-3 2.930060207474e-2 4.832349058127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021175971005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955006955881e-1 5.089910628435e-1 4.491709865684e-1 7.694772127994e-1 4.701258645004e-1 4.984072413745e-1 1.753349363883e-1 4.887069952458e-1 4.711171497617e-2 3.614279370854e-2 5.179108507202e-3 2.908736386080e-2 4.793999464359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006548905990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809358792455e-1 5.149560054487e-1 4.432436652816e-1 7.726006738465e-1 4.527248412675e-1 5.011382373671e-1 1.735417937281e-1 5.010070119851e-1 4.673320669762e-2 3.445795082569e-2 1.645199363416e-3 3.576393717751e-2 4.780050375561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999685016781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801788435147e-1 5.163602923848e-1 4.474684596887e-1 7.524943125626e-1 4.552930837267e-1 4.985656368470e-1 1.833445935512e-1 4.981505171161e-1 4.667129526563e-2 3.520539601079e-2 3.217262064770e-3 3.543437169544e-2 4.730095235212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992687389777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780284355955e-1 5.195756268327e-1 4.464810785836e-1 7.512066715237e-1 4.443750779155e-1 5.080616243007e-1 1.792013113347e-1 4.999728997745e-1 4.918468593373e-2 3.379119081969e-2 2.539455606775e-3 3.412700068478e-2 4.614233087135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985616443164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902628138201e-1 5.860380488884e-1 3.853508566128e-1 5.939266937264e-1 3.909086121392e-1 5.461180580562e-1 2.887959407817e-1 5.212457972996e-1 5.059028499744e-2 6.175105291833e-2 5.844117809218e-2 5.679666815995e-2 5.539043767132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980607364286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955675839925e-1 5.855412385728e-1 3.947071829632e-1 5.772091480435e-1 3.937649870100e-1 5.440237195877e-1 2.895734456789e-1 5.207716119583e-1 5.018850812520e-2 5.819093941403e-2 6.473087087144e-2 5.502418102678e-2 5.131394704187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014497930093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927375383381e-1 5.110661557378e-1 4.759366007941e-1 7.602532105085e-1 4.469708343088e-1 4.661925054187e-1 1.826844089726e-1 5.176376747500e-1 4.599925485211e-2 2.511878775562e-2 5.877082656953e-3 3.531647356820e-2 4.870740243172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996744873445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791780049601e-1 5.177782236492e-1 4.479877345778e-1 7.543073111553e-1 4.473548250336e-1 5.035550674769e-1 1.791366835620e-1 5.034263222639e-1 4.784987228921e-2 3.310145919586e-2 2.575435972772e-3 3.383569417679e-2 4.665823913122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997227648756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789127099659e-1 5.185453098586e-1 4.410548242796e-1 7.561530309608e-1 4.436821140444e-1 5.083873965174e-1 1.767221175288e-1 5.098181775980e-1 4.714587349208e-2 3.297278429545e-2 2.079110940712e-3 3.343529059528e-2 4.831890867847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011111653708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921375027332e-1 5.107310899320e-1 4.428989213674e-1 7.537189320649e-1 4.717511458998e-1 5.112063011652e-1 1.844319099398e-1 4.831268388227e-1 4.781108237789e-2 3.309792091446e-2 5.427566568381e-3 2.792401023218e-2 4.684843168970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994792114985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800903711461e-1 5.178417105684e-1 4.506832886333e-1 7.543226366323e-1 4.400481328644e-1 5.057928950971e-1 1.769652746141e-1 5.047508327456e-1 4.826990826489e-2 3.339195806563e-2 2.783030348891e-3 3.334675251310e-2 4.650532349096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994537135149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826771539541e-1 5.170290121930e-1 4.428748405312e-1 7.498447796183e-1 4.566387323091e-1 5.012628806227e-1 1.809579984897e-1 5.000049268224e-1 4.546119381572e-2 3.286901327350e-2 3.994980240005e-3 3.241812930574e-2 4.850349397324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977800355451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938800638702e-1 5.856606604786e-1 4.320035431217e-1 5.473779750477e-1 3.901160899878e-1 4.949892026793e-1 2.993476272300e-1 5.567800238588e-1 5.010620915481e-2 4.381642243685e-2 7.261222284524e-2 6.463764679102e-2 4.647266794945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018321983027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931706835845e-1 5.114289788579e-1 4.663301878854e-1 7.543347760668e-1 4.694618232751e-1 4.964362362115e-1 1.860178616926e-1 4.795739409771e-1 4.743394571304e-2 3.226760673003e-2 7.340282510766e-3 2.782180105596e-2 4.670385846624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998574560029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783960643536e-1 5.189396707243e-1 4.450526840622e-1 7.597000387414e-1 4.455826118067e-1 5.060732626476e-1 1.747019271985e-1 5.060043548406e-1 4.777066012958e-2 3.448426018629e-2 1.943959006419e-3 3.244549947765e-2 4.747956685399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001740427982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828142854320e-1 5.149040067186e-1 4.517576411099e-1 7.626532726500e-1 4.443778586141e-1 5.009844990180e-1 1.783331101239e-1 5.016820823447e-1 4.778330836592e-2 3.444454756606e-2 2.964312887959e-3 3.286705107920e-2 4.617445207152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995308172283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795061910009e-1 5.173113263068e-1 4.422808090942e-1 7.535509479101e-1 4.531851193149e-1 5.064353765897e-1 1.804477787788e-1 4.971488452947e-1 4.734070550972e-2 3.529706191959e-2 3.341204830602e-3 3.257119281236e-2 4.689161292124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020165545056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966238051059e-1 5.068811987764e-1 4.654252708704e-1 7.692168782971e-1 4.501027080415e-1 5.016757957719e-1 1.783197617278e-1 4.886459170262e-1 4.948986317466e-2 3.329587904124e-2 5.674621500237e-3 2.902545532679e-2 4.578839039643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002293596991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835125259171e-1 5.158201818964e-1 4.523277647000e-1 7.631094784603e-1 4.414897696696e-1 5.070699165273e-1 1.717943635582e-1 5.012618868770e-1 4.958049033619e-2 3.674246949087e-2 1.714950271628e-3 3.252632241473e-2 4.534347687222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997454759583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769263044513e-1 5.189727210564e-1 4.483507217360e-1 7.574576648606e-1 4.484500461985e-1 4.996303674835e-1 1.764136972567e-1 5.060866137230e-1 4.671470111522e-2 3.520648310753e-2 2.616738789552e-3 3.288035476371e-2 4.774834504117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015374569920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923863189211e-1 5.108691144705e-1 4.465489912753e-1 7.570730465145e-1 4.780917691070e-1 5.083104983506e-1 1.828085822905e-1 4.777160287946e-1 4.780909150203e-2 3.379311871684e-2 5.845046882527e-3 2.711649493647e-2 4.700646815798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998805671276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820999308513e-1 5.166664097843e-1 4.442445116028e-1 7.632824676728e-1 4.495917461098e-1 5.025720259212e-1 1.734725631367e-1 5.034118402079e-1 4.667313905047e-2 3.347962972725e-2 1.921381369022e-3 3.333290077755e-2 4.805712506477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998205699379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824192526612e-1 5.157809923427e-1 4.442052871432e-1 7.640738984349e-1 4.513079812688e-1 5.025268439600e-1 1.724778162837e-1 5.029532825710e-1 4.674069372592e-2 3.308639522979e-2 2.110538357000e-3 3.303535021944e-2 4.748736718164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998093568277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804402252673e-1 5.170412732145e-1 4.470448386548e-1 7.549850720014e-1 4.424315892587e-1 5.038575236084e-1 1.798770377407e-1 5.085811528418e-1 4.754267206074e-2 3.185449407223e-2 2.807403888663e-3 3.446964213360e-2 4.716064353426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987097974862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944670946707e-1 5.853136584004e-1 3.991535066971e-1 5.935432595897e-1 3.831369873903e-1 5.393992228403e-1 2.875371707153e-1 5.225937445401e-1 5.142960217576e-2 5.851744930440e-2 5.801760330334e-2 6.021653679409e-2 5.377213844061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975309685155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942497596131e-1 5.861013881266e-1 3.791276991420e-1 5.797543405871e-1 4.015664219470e-1 5.511773426036e-1 2.841981686140e-1 5.221066124509e-1 4.831627826078e-2 6.118464414220e-2 6.375692905516e-2 5.086355050364e-2 5.290655010862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015364227959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927255558219e-1 5.097770080655e-1 4.636089543154e-1 7.698954699794e-1 4.498088964552e-1 4.784140781669e-1 1.752097148769e-1 5.152777359753e-1 4.641704590156e-2 2.644724158470e-2 4.150202189588e-3 3.425325447063e-2 4.937907015579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996192323614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754027372532e-1 5.195551169533e-1 4.522699203678e-1 7.509951338184e-1 4.425985517998e-1 4.990509127205e-1 1.814768250482e-1 5.081034968461e-1 4.743093720416e-2 3.487087928901e-2 2.920238613013e-3 3.458973998871e-2 4.692783371207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021698370164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995631987807e-1 5.062293221884e-1 4.612113730865e-1 7.651934548495e-1 4.557373118647e-1 4.802278779455e-1 1.772685501234e-1 5.124885778502e-1 4.623286511483e-2 2.684328972321e-2 3.788926941353e-3 3.690255476295e-2 5.001106693291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016082158773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972735103819e-1 5.083057845327e-1 4.427321957658e-1 7.670089264386e-1 4.690300476968e-1 5.105361792009e-1 1.747911991522e-1 4.843230099820e-1 4.889551452404e-2 3.340897994701e-2 3.469319959253e-3 2.940580560014e-2 4.690168559183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997825691382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791475272000e-1 5.175223314798e-1 4.505615842344e-1 7.617220847927e-1 4.391615837041e-1 5.044250746518e-1 1.760152562676e-1 5.052918807321e-1 4.842157500954e-2 3.425762766957e-2 2.144668709885e-3 3.295885044063e-2 4.619564648964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997936894047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790025708577e-1 5.178228903981e-1 4.408496764990e-1 7.628666485967e-1 4.471891657829e-1 5.052116823219e-1 1.724271128661e-1 5.086142618964e-1 4.683706146889e-2 3.453555805291e-2 1.691856307869e-3 3.272319868257e-2 4.816521031590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984680916523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860876609551e-1 5.866954636249e-1 4.042636600237e-1 5.892616908159e-1 3.830682174309e-1 5.332353188057e-1 2.971841716094e-1 5.205740891103e-1 5.193280543287e-2 5.899282829349e-2 5.829720119809e-2 6.081302860910e-2 5.427478061375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014065738992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965548177069e-1 5.077441626559e-1 4.514089013316e-1 7.554202018268e-1 4.664238552055e-1 5.026481267755e-1 1.836916722249e-1 4.874210326906e-1 4.750842143463e-2 3.290830922975e-2 5.091745058018e-3 2.968961956236e-2 4.755487328954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992645894448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774580075176e-1 5.194305834256e-1 4.421685709451e-1 7.535163141580e-1 4.448477438970e-1 5.084657288316e-1 1.782382349724e-1 5.053056895432e-1 4.802806865428e-2 3.321388356047e-2 2.606151440808e-3 3.266630594352e-2 4.670061155805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992822962927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777465336966e-1 5.181791130197e-1 4.518635350047e-1 7.538968278653e-1 4.358686933215e-1 5.000672725721e-1 1.801711907194e-1 5.119720843170e-1 4.776256678203e-2 3.220066263994e-2 2.845876915840e-3 3.348764442254e-2 4.676096164995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017276677551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974989615260e-1 5.076265959968e-1 4.469579081137e-1 7.513244697865e-1 4.828645271226e-1 5.064824456054e-1 1.897549543630e-1 4.735029331761e-1 4.707413971899e-2 3.371286974365e-2 7.317626581487e-3 2.637036659677e-2 4.678887922034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976072509334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891597627650e-1 5.871447931822e-1 3.822681790867e-1 5.652906877433e-1 4.129120005296e-1 5.484657372853e-1 2.983220031718e-1 5.134995716998e-1 4.802999702374e-2 6.173134126037e-2 6.740980855769e-2 5.043987590341e-2 5.139875112531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015192582229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923988742308e-1 5.104172803775e-1 4.624385053898e-1 7.604098631208e-1 4.449135204168e-1 4.827340963394e-1 1.795554797050e-1 5.199352412901e-1 4.670739492179e-2 2.640849080424e-2 4.720793662164e-3 3.564718704070e-2 4.890585493032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997558573088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791962558422e-1 5.185429464300e-1 4.429339790284e-1 7.553769087685e-1 4.424734470076e-1 5.071794296509e-1 1.798256842077e-1 5.054792597235e-1 4.819188885887e-2 3.329241747403e-2 2.819815947072e-3 3.508951757123e-2 4.715702257824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993803072611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798003003552e-1 5.181424705369e-1 4.451718842849e-1 7.604228378360e-1 4.487130059787e-1 5.062254129198e-1 1.719847040445e-1 5.022119649955e-1 4.745934993905e-2 3.232600638703e-2 1.950339648673e-3 3.237767979048e-2 4.701711589455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999812674919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826714982943e-1 5.161955382509e-1 4.509270938972e-1 7.574615695815e-1 4.486415477204e-1 4.981914843688e-1 1.791414028599e-1 5.032803837441e-1 4.659898546847e-2 3.233442027729e-2 3.226630981410e-3 3.343162846689e-2 4.771049100776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998803660000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832017873657e-1 5.154370672779e-1 4.544713799687e-1 7.541608175620e-1 4.437178289438e-1 4.946542933946e-1 1.807258236354e-1 5.070544961573e-1 4.715981863062e-2 3.224255416507e-2 3.924514832726e-3 3.498472187137e-2 4.706855619521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018496158211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975562077571e-1 5.067322122470e-1 4.881095637524e-1 7.446975550650e-1 4.498702244537e-1 4.567651585641e-1 1.960075930204e-1 5.172044400438e-1 4.493622858629e-2 2.443794985442e-2 8.155888536281e-3 3.618276128721e-2 4.784037504373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992010458991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799525523161e-1 5.181610025367e-1 4.405729711443e-1 7.498163224761e-1 4.489456802335e-1 5.037579502326e-1 1.794748038524e-1 5.064289632549e-1 4.601294821384e-2 3.272234862890e-2 2.938391184012e-3 3.425785062457e-2 4.896867429300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995943533495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817213850862e-1 5.170796567066e-1 4.487475146432e-1 7.618411577780e-1 4.457860877532e-1 5.032053787187e-1 1.716319124032e-1 5.043953021860e-1 4.767468772752e-2 3.206106655272e-2 2.120776597497e-3 3.276945819392e-2 4.690914914784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997714351179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827737734567e-1 5.155215315368e-1 4.543421366791e-1 7.569986885939e-1 4.492154485233e-1 4.968842697392e-1 1.788373014031e-1 4.998271435699e-1 4.750127713240e-2 3.163589734178e-2 3.657083827582e-3 3.429185240212e-2 4.622794697277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997019127980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845608092793e-1 5.153107442504e-1 4.483380035511e-1 7.581439700491e-1 4.482125389770e-1 4.995502642967e-1 1.769831972687e-1 5.042529798663e-1 4.685657923010e-2 3.104673766689e-2 3.566279574347e-3 3.305374294080e-2 4.714328102943e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996341120648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211847089250e0 4.021788377200e-1 1.173493843559e0 1.139710495504e0 1.872846540883e0 1.420588899068e-1 7.610021943750e-2 -6.965034537763e-2 5.248090254070e-3 1.671337867812e-2 1.258496982362e-2 9.589883093918e-3 3.619227914963e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994227078991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217743412160e0 3.986690431593e-1 1.693576488078e0 1.130942173437e0 1.357663129226e0 -1.472841024602e-2 7.419342696570e-2 8.876650080236e-2 4.038429225630e-3 1.121084158807e-2 1.258812009655e-2 1.471770301629e-2 4.846221482846e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984030779540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202201270830e0 4.080603962334e-1 1.698941468506e0 1.128227040441e0 1.342660696567e0 -1.309435413343e-2 7.510124761961e-2 9.449764314753e-2 3.857492570870e-3 1.135410689347e-2 1.272956733141e-2 1.495781158454e-2 4.536391949285e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986858346296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197478285945e0 4.099779428287e-1 1.156367308127e0 1.143146660399e0 1.868733082606e0 1.496079827477e-1 7.891361318720e-2 -6.573590474785e-2 5.170475311082e-3 1.733827743919e-2 1.254290288631e-2 9.847825758090e-3 3.469893807925e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993799154456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223033462052e0 3.963098382398e-1 1.692774368773e0 1.138866828221e0 1.344686628644e0 -1.363294178823e-2 7.507881542989e-2 8.948016836140e-2 4.029239137883e-3 1.110619333339e-2 1.259282558045e-2 1.469886613187e-2 4.774862339951e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988624274435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208192620426e0 4.039035674826e-1 1.691592595635e0 1.128322734841e0 1.349347889682e0 -1.131470773430e-2 7.615930516986e-2 9.449628711846e-2 4.197491963400e-3 1.123517436973e-2 1.288077525653e-2 1.477360190657e-2 4.836938318072e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995770834094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228708271020e0 3.937028052697e-1 1.171008739855e0 1.143265379580e0 1.866243973480e0 1.392716862424e-1 7.390368541723e-2 -6.716303655865e-2 5.052320646922e-3 1.622595303027e-2 1.265807241257e-2 9.078127528900e-3 3.814856169508e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992422228325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217060167417e0 4.014399002383e-1 1.660864576819e0 1.125439345646e0 1.390286371134e0 -5.271298620942e-3 7.614383431438e-2 7.853946558400e-2 3.775843778108e-3 1.143938621206e-2 1.249416561564e-2 1.541735739177e-2 4.793112796167e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947296408796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153338708401e0 4.346337314718e-1 1.114274088526e0 1.114913568074e0 1.838226382996e0 1.943471207420e-1 8.845950906369e-2 -4.296369996149e-2 5.379378282236e-3 1.751712197364e-2 1.531370840983e-2 9.583768749873e-3 4.273022067133e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979312647206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195598037908e0 4.124679442079e-1 1.665353413523e0 1.127189141812e0 1.358704953037e0 -2.361188404463e-3 8.137413079527e-2 9.213375717633e-2 4.031323984307e-3 1.152943653222e-2 1.264537006367e-2 1.567804432150e-2 4.968282249521e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983005367725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207886082084e0 4.058869855336e-1 1.678489035673e0 1.119258572733e0 1.372013392124e0 -8.083371508509e-3 7.663296182422e-2 8.366345038717e-2 3.777824823688e-3 1.141313005113e-2 1.246346359013e-2 1.510803895146e-2 4.495801458572e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982795804024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202000510644e0 4.081709504220e-1 1.710245094974e0 1.115805659823e0 1.333405912089e0 -1.373063927511e-2 7.733933024219e-2 1.012302041185e-1 4.101363332211e-3 1.121621084259e-2 1.312328330346e-2 1.504622700297e-2 4.841696505002e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971334678089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189597469931e0 4.162058780895e-1 1.676764233185e0 1.116802663711e0 1.347302395211e0 -4.286496902322e-3 7.929518689427e-2 1.012288857889e-1 4.026260219473e-3 1.157264562949e-2 1.300196011902e-2 1.517494519147e-2 4.648651020812e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965526702874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176139639523e0 4.226958626725e-1 1.677506904229e0 1.114473806327e0 1.335549289040e0 -2.294057094921e-4 8.052816470286e-2 1.095967142649e-1 4.086894637959e-3 1.149325779276e-2 1.377559431455e-2 1.514201535121e-2 4.767965726733e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004165487038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237283036029e0 3.886939080826e-1 1.692571893281e0 1.150643662682e0 1.357777576963e0 -1.765640849359e-2 7.017512952634e-2 7.845150159695e-2 3.931672856290e-3 1.095786331069e-2 1.213141378260e-2 1.436406375820e-2 4.840173661741e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979602593235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202068473292e0 4.079026974708e-1 1.155950001942e0 1.127140422610e0 1.853363119180e0 1.592865663989e-1 8.012367157545e-2 -5.528500010488e-2 5.312393134823e-3 1.682229407937e-2 1.358669942747e-2 9.203959317461e-3 4.127294911804e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982383393902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205390446659e0 4.060921904434e-1 1.165598558824e0 1.131723863811e0 1.852644823828e0 1.555481270458e-1 7.665071224429e-2 -5.977729218963e-2 5.308115868084e-3 1.650231254279e-2 1.340681487608e-2 9.260528575071e-3 4.034191373316e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963156805562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172433904779e0 4.243615364203e-1 1.666363994244e0 1.126004117785e0 1.328847636205e0 3.744079436404e-3 8.139740240426e-2 1.104758018822e-1 4.263827450847e-3 1.163958612830e-2 1.362000410013e-2 1.514555140502e-2 4.859363321382e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.253091494128e-2" y3="-1.455556683586e-2" z3="2.722424770439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187951776672e0" y3="6.953498889214e-1" z3="-9.247346762173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152743454676e0" y3="2.141969446948e0" z3="-3.458997999904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.247044304626e-2" y3="2.891164737279e0" z3="5.817247477467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515171501840e0" y3="-4.907457066489e-3" z3="6.947328549601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270801077306e0" y3="6.825818238077e-1" z3="-2.270135733596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276972337821e0" y3="2.194584193471e0" z3="-1.477169126384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516357725273e0" y3="2.870600298092e0" z3="1.651673946826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950760533495e0" y3="1.725108213697e-2" z3="3.380571598032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708913580591e0" y3="7.207818226906e-1" z3="-8.731413213427e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686365265553e0" y3="2.144346284415e0" z3="-2.904069296537e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905607596425e0" y3="2.891590263948e0" z3="-2.139444105791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377498562805e0" y3="-1.516586443839e-2" z3="-5.291806169331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179912433356e0" y3="6.884959108711e-1" z3="-1.325254690797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.211338179412e0" y3="2.140999634152e0" z3="-3.632697284307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401620439762e0" y3="2.873320286126e0" z3="3.179337460671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882878615825e0" y3="-1.680085085298e-2" z3="1.032226264943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649171402463e0" y3="6.846210167062e-1" z3="-2.300392388590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661142108577e0" y3="2.188255592447e0" z3="-8.623853711378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864475133131e0" y3="2.852775244538e0" z3="3.773138938614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230422677798e1" y3="-1.042673587096e-2" z3="2.162631984084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106735974095e1" y3="7.014585769148e-1" z3="2.223150660892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106515062456e1" y3="2.138460330714e0" z3="3.655527707840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227608930923e1" y3="2.861706549113e0" z3="4.077502659661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472091894081e1" y3="1.568210893949e-2" z3="-4.384127161918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351824481687e1" y3="6.936533612619e-1" z3="1.069687497372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347199148585e1" y3="2.151100143189e0" z3="-4.790999868421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474344671142e1" y3="2.904105199161e0" z3="-1.301711809469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724580806380e1" y3="-2.908750805450e-2" z3="-3.414029733719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594025119777e1" y3="7.386481902808e-1" z3="-4.052620321988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599485318585e1" y3="2.168923526604e0" z3="-1.493446186659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719411653758e1" y3="2.837194135047e0" z3="-7.809588061681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969657818546e1" y3="2.549878878976e-2" z3="1.166660958911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846963277284e1" y3="7.396085214755e-1" z3="-1.431980177775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842748429279e1" y3="2.117157005780e0" z3="-1.616667283482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966117251476e1" y3="2.879981150010e0" z3="-2.976570335830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506452082173e-2" y3="4.245203725327e0" z3="3.283183505312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234620350984e0" y3="4.956835364608e0" z3="3.436394554649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230290443441e0" y3="6.383528054244e0" z3="5.078151813382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.619982792008e-4" y3="7.094196804567e0" z3="5.587851543548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496480804064e0" y3="4.274350043407e0" z3="3.790952392328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255594452427e0" y3="4.977949181878e0" z3="4.695031119860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244218007687e0" y3="6.376603330740e0" z3="5.400923440212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478007617953e0" y3="7.111000112185e0" z3="4.083725337540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935484018958e0" y3="4.285166762010e0" z3="1.997839234011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721830581065e0" y3="4.978686456155e0" z3="3.876486935164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731900149602e0" y3="6.400872822350e0" z3="3.381705209091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927501592078e0" y3="7.068843947775e0" z3="8.023529459860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387838327743e0" y3="4.237386159258e0" z3="2.521968815284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151759687365e0" y3="4.959951630932e0" z3="2.419269246381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165801606759e0" y3="6.381237256842e0" z3="1.696226145525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391263610896e0" y3="7.049544636375e0" z3="7.651394600918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844285281677e0" y3="4.255055292027e0" z3="5.468762125755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612911165356e0" y3="4.954096346196e0" z3="4.337334764102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610558678464e0" y3="6.360371421296e0" z3="3.076519855406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851678526331e0" y3="7.050147999358e0" z3="2.742010253853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710154130e1" y3="4.256086490162e0" z3="5.521165323472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107230941998e1" y3="4.969944199861e0" z3="6.352757752871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105696148269e1" y3="6.391515331004e0" z3="5.053440544845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230502534782e1" y3="7.118237663048e0" z3="4.180149488641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475550847348e1" y3="4.304964225391e0" z3="2.626700487801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354539845466e1" y3="4.984298379271e0" z3="4.778171081860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354245322474e1" y3="6.398060092527e0" z3="4.955538857909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000820076e1" y3="7.098850310009e0" z3="3.579141925695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722056246615e1" y3="4.268751686347e0" z3="6.539593328959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598519653978e1" y3="4.987975411066e0" z3="2.005105667967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597557922218e1" y3="6.387937977035e0" z3="2.419070319884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718642839928e1" y3="7.125817417113e0" z3="-6.854663576419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967889606082e1" y3="4.273419960534e0" z3="1.279615601136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843640665599e1" y3="4.938131180879e0" z3="1.440414511922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848421875631e1" y3="6.382825709652e0" z3="-2.029942828428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968765932369e1" y3="7.106759273481e0" z3="3.522944279974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.784403869476e-2" y3="8.492154535368e0" z3="4.022996641982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226965022010e0" y3="9.222544506477e0" z3="3.767521062959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228884103148e0" y3="1.065541951571e1" z3="2.538633599837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.101457897427e-2" y3="1.137661540596e1" z3="5.761224602401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454843703987e0" y3="8.474729370617e0" z3="2.057216432031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200155628863e0" y3="9.166797065122e0" z3="1.213421282017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219813277779e0" y3="1.063956045316e1" z3="-2.016002898704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489991598146e0" y3="1.135724097111e1" z3="1.106819361595e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899760169751e0" y3="8.460122111588e0" z3="-3.629605974081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633119546363e0" y3="9.205986899454e0" z3="-2.442600818152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687674483607e0" y3="1.065411810411e1" z3="-1.109702053405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913964952751e0" y3="1.133692792871e1" z3="1.426727791097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417248292067e0" y3="8.474567830144e0" z3="-2.423193847596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157772189866e0" y3="9.238191661340e0" z3="-3.932287692127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151981858130e0" y3="1.064703505359e1" z3="2.250023008475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362166934954e0" y3="1.131645621740e1" z3="1.954948533099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838627633207e0" y3="8.451039540889e0" z3="-1.519778987915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622681187194e0" y3="9.221733125970e0" z3="4.395927972512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612602548620e0" y3="1.059295021451e1" z3="1.346576221459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857099490476e0" y3="1.131164649033e1" z3="1.636734646702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232218900658e1" y3="8.451174771441e0" z3="5.060532805405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111054536719e1" y3="9.192959615972e0" z3="-2.838533113148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108197889102e1" y3="1.064196844117e1" z3="-2.023239993750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228374423524e1" y3="1.134495231784e1" z3="5.814421639837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338284216e1" y3="8.494985274248e0" z3="9.054809280729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355499919074e1" y3="9.124896722924e0" z3="-2.552918180580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353458064726e1" y3="1.069089514094e1" z3="-2.879316952743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477254849112e1" y3="1.137925371241e1" z3="-1.115173822571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721289777190e1" y3="8.557429930553e0" z3="1.788464573814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598514698110e1" y3="9.236781322467e0" z3="7.423023206438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598683696649e1" y3="1.066510883642e1" z3="9.698390776388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722356988521e1" y3="1.134029435227e1" z3="1.091059963687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966016662948e1" y3="8.513127719667e0" z3="3.776262133773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842425091023e1" y3="9.231064890773e0" z3="2.968776727735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842660921065e1" y3="1.065649379333e1" z3="2.819343168013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967147935655e1" y3="1.136396377138e1" z3="2.754123348448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.021694021999e-3" y3="1.275571598995e1" z3="-3.371589705214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207504526670e0" y3="1.349782695155e1" z3="1.078059394808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228034219798e0" y3="1.490526075810e1" z3="3.223583230042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.807423788815e-2" y3="1.563745695916e1" z3="-3.413995303169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493301216401e0" y3="1.275272190737e1" z3="6.841304405624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259119601337e0" y3="1.344500100857e1" z3="-2.920115227669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279373047512e0" y3="1.492196874746e1" z3="-3.658408488701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489062512194e0" y3="1.562635797486e1" z3="7.333570362175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911451901906e0" y3="1.274994494806e1" z3="3.143398887282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689347842184e0" y3="1.346462401563e1" z3="2.258740992150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681304764506e0" y3="1.490288653825e1" z3="2.424249043050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912142055526e0" y3="1.560169678600e1" z3="3.492800479334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373633251034e0" y3="1.273820229447e1" z3="3.565404896584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147942170920e0" y3="1.345455027932e1" z3="3.965516609010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151671700466e0" y3="1.487431258630e1" z3="3.791521019332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379286537482e0" y3="1.554987353148e1" z3="2.592595999048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847797990663e0" y3="1.272292764314e1" z3="2.484517140887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601274558232e0" y3="1.344264119666e1" z3="3.070838716227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584349235657e0" y3="1.484650288079e1" z3="2.175870637618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804346130927e0" y3="1.557247776044e1" z3="-1.647513151629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229328088036e1" y3="1.273840021550e1" z3="2.718668715091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106534034236e1" y3="1.341520282865e1" z3="2.402482589054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109199674785e1" y3="1.482938347482e1" z3="-1.009286887962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233349704142e1" y3="1.556563101626e1" z3="4.143855854305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472726280627e1" y3="1.277651854021e1" z3="1.780804184267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352590342304e1" y3="1.346696131204e1" z3="2.786497420179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352147842093e1" y3="1.490287742926e1" z3="2.357217017600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477001512323e1" y3="1.563435368495e1" z3="3.109557721759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724955004861e1" y3="1.278276529939e1" z3="-8.830648477801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596034321834e1" y3="1.353017456411e1" z3="-2.089408274701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599498833492e1" y3="1.494508728249e1" z3="3.249853484733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721842995792e1" y3="1.562592693390e1" z3="3.813894115594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968077165310e1" y3="1.278803670159e1" z3="2.343313419914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847632994428e1" y3="1.350922632083e1" z3="2.108831468907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846124378629e1" y3="1.490575595364e1" z3="3.006727290734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969086736493e1" y3="1.561462955895e1" z3="2.469120553279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.383404233411e-3" y3="1.710163612805e1" z3="-1.186224795363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231329742209e0" y3="1.776943958495e1" z3="2.887856566983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216116240002e0" y3="1.918085639804e1" z3="3.156498538830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.172642136380e-2" y3="1.987504584861e1" z3="2.235560931663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473007114462e0" y3="1.702762618490e1" z3="2.296292903092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265841493725e0" y3="1.777025005557e1" z3="1.567231263670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264130221007e0" y3="1.915306361679e1" z3="2.510081995303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503852367967e0" y3="1.986721927027e1" z3="2.637275265381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902052194347e0" y3="1.700476313099e1" z3="3.194031757457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703016319042e0" y3="1.773104510606e1" z3="3.604027383287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717966175070e0" y3="1.915958692731e1" z3="3.143159295591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945384839032e0" y3="1.987830209917e1" z3="2.057186005653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398049565126e0" y3="1.697729117292e1" z3="-8.158493628420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121158382861e0" y3="1.772956893790e1" z3="-9.737391828487e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162592831595e0" y3="1.917629708055e1" z3="1.656960037350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382891752593e0" y3="1.985279270264e1" z3="9.538001816482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848661841557e0" y3="1.703185057212e1" z3="8.872794031828e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642305983822e0" y3="1.773351176730e1" z3="7.679829021522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630196210297e0" y3="1.913195545151e1" z3="9.547491667564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861537943324e0" y3="1.983332457383e1" z3="1.196553300814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230484541786e1" y3="1.698538131463e1" z3="-2.854238416203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106014651082e1" y3="1.771887691218e1" z3="-5.052860374507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108307933184e1" y3="1.912141642562e1" z3="7.236465380117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231483217580e1" y3="1.984828726682e1" z3="1.072331707087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196398122e1" y3="1.703117361525e1" z3="2.310922888244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358844529726e1" y3="1.774131548281e1" z3="-1.834721114510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354640828746e1" y3="1.917942690332e1" z3="3.799800084038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475701998396e1" y3="1.987672343004e1" z3="3.415560340563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722582875437e1" y3="1.704389028987e1" z3="4.388313660697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599890079782e1" y3="1.774808144385e1" z3="3.273587704731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600580260655e1" y3="1.916284176712e1" z3="1.270650563963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721713082728e1" y3="1.984228923067e1" z3="8.053430224069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968605916096e1" y3="1.705109778345e1" z3="3.483408334098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845401033260e1" y3="1.775983369416e1" z3="4.314423942432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844576344742e1" y3="1.917053159678e1" z3="2.998359738512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967389696844e1" y3="1.989101230825e1" z3="2.370379778627e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.287648452976e-1" y3="1.653018947972e1" z3="-1.474205938789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678806073589e0" y3="1.730047264709e1" z3="-1.304995355612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304914665651e1" y3="1.734318614153e1" z3="-1.485367675463e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391952024117e0" y3="1.413448975168e1" z3="-1.578869296338e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042041756052e1" y3="1.510027023355e1" z3="-1.391916450302e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659344956114e1" y3="1.323730373890e1" z3="-1.306434016057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.152240850710e0" y3="9.765583394907e0" z3="-1.355544343859e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904526437075e0" y3="8.877031633932e0" z3="-1.576737571643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351648442802e1" y3="9.889125213640e0" z3="-1.478967824119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109126562937e0" y3="8.737658642348e0" z3="-1.547734897999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043474864523e1" y3="8.712060039309e0" z3="-1.477482664007e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788315806585e1" y3="6.767516102028e0" z3="-1.295132871398e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765624206521e0" y3="2.622398108402e0" z3="-1.567308471056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.510851128838e0" y3="2.635555186087e0" z3="-1.521379077836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394305049691e1" y3="2.632141040258e0" z3="-1.347267379953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287582905477e0" y3="1.483677078047e0" z3="-1.431632310393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769912027290e0" y3="1.524379488724e0" z3="-1.400414531368e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658459312124e1" y3="2.481455107518e-1" z3="-1.604346898196e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.0146,.0272;-1.188,.6953,-.0925;-1.1527,2.142,-.3459;.0325,2.8912,.0582;2.5152,-.0049,.0695;1.2708,.6826,-.227;1.277,2.1946,-.1477;2.5164,2.8706,.1652;4.9508,.0173,.0338;3.7089,.7208,-.0087;3.6864,2.1443,-.0029;4.9056,2.8916,-.2139;7.3775,-.0152,-.0529;6.1799,.6885,-.1325;6.2113,2.141,-.3633;7.4016,2.8733,.0318;9.8829,-.0168,.1032;8.6492,.6846,-.23;8.6611,2.1883,-.0862;9.8645,2.8528,.3773;12.3042,-.0104,.2163;11.0674,.7015,.2223;11.0652,2.1385,.3656;12.2761,2.8617,.4078;14.7209,.0157,-.0438;13.5182,.6937,.107;13.472,2.1511,-.0479;14.7434,2.9041,-.1302;17.2458,-.0291,-.3414;15.9403,.7386,-.4053;15.9949,2.1689,-.1493;17.1941,2.8372,-.0781;19.6966,.0255,.0117;18.4696,.7396,-.1432;18.4275,2.1172,-.1617;19.6612,2.88,-.2977;.0151,4.2452,.3283;-1.2346,4.9568,.3436;-1.2303,6.3835,.5078;-.001,7.0942,.5588;2.4965,4.2744,.3791;1.2556,4.9779,.4695;1.2442,6.3766,.5401;2.478,7.111,.4084;4.9355,4.2852,.1998;3.7218,4.9787,.3876;3.7319,6.4009,.3382;4.9275,7.0688,.0802;7.3878,4.2374,.2522;6.1518,4.96,.2419;6.1658,6.3812,.1696;7.3913,7.0495,.0765;9.8443,4.2551,.5469;8.6129,4.9541,.4337;8.6106,6.3604,.3077;9.8517,7.0501,.2742;12.2971,4.2561,.5521;11.0723,4.9699,.6353;11.057,6.3915,.5053;12.305,7.1182,.418;14.7555,4.305,.2627;13.5454,4.9843,.4778;13.5425,6.3981,.4956;14.77,7.0989,.3579;17.2206,4.2688,.0654;15.9852,4.988,.2005;15.9756,6.3879,.2419;17.1864,7.1258,-.0685;19.6789,4.2734,.128;18.4364,4.9381,.144;18.4842,6.3828,-.0203;19.6877,7.1068,.3523;-.0278,8.4922,.4023;-1.227,9.2225,.3768;-1.2289,10.6554,.2539;-.021,11.3766,.0576;2.4548,8.4747,.2057;1.2002,9.1668,.0121;1.2198,10.6396,-.2016;2.49,11.3572,.0011;4.8998,8.4601,-.363;3.6331,9.206,-.2443;3.6877,10.6541,-.0111;4.914,11.3369,.1427;7.4172,8.4746,-.2423;6.1578,9.2382,-.3932;6.152,10.647,.0225;7.3622,11.3165,.1955;9.8386,8.451,-.152;8.6227,9.2217,.044;8.6126,10.593,.1347;9.8571,11.3116,.1637;12.3222,8.4512,.0506;11.1105,9.193,-.2839;11.082,10.642,-.0202;12.2837,11.345,.0581;14.7934,8.495,.0905;13.555,9.1249,-.2553;13.5346,10.6909,-.2879;14.7725,11.3793,-.0112;17.2129,8.5574,.1788;15.9851,9.2368,.0742;15.9868,10.6651,.0097;17.2236,11.3403,.1091;19.6602,8.5131,.3776;18.4243,9.2311,.2969;18.4266,10.6565,.2819;19.6715,11.364,.2754;-.008,12.7557,-.0337;-1.2075,13.4978,.1078;-1.228,14.9053,.0322;-.0181,15.6375,-.3414;2.4933,12.7527,.0684;1.2591,13.445,-.292;1.2794,14.922,-.3658;2.4891,15.6264,.0733;4.9115,12.7499,.3143;3.6893,13.4646,.2259;3.6813,14.9029,.2424;4.9121,15.6017,.3493;7.3736,12.7382,.3565;6.1479,13.4546,.3966;6.1517,14.8743,.3792;7.3793,15.5499,.2593;9.8478,12.7229,.2485;8.6013,13.4426,.3071;8.5843,14.8465,.2176;9.8043,15.5725,-.1648;12.2933,12.7384,.2719;11.0653,13.4152,.2402;11.092,14.8294,-.1009;12.3335,15.5656,.0414;14.7273,12.7765,.1781;13.5259,13.467,.2786;13.5215,14.9029,.2357;14.77,15.6344,.311;17.2496,12.7828,-.0883;15.9603,13.5302,-.0209;15.995,14.9451,.325;17.2184,15.6259,.3814;19.6808,12.788,.2343;18.4763,13.5092,.2109;18.4612,14.9058,.3007;19.6909,15.6146,.2469;-.0014,17.1016,-.1186;-1.2313,17.7694,.2888;-1.2161,19.1809,.3156;.0217,19.875,.2236;2.473,17.0276,.2296;1.2658,17.7703,.1567;1.2641,19.1531,.251;2.5039,19.8672,.2637;4.9021,17.0048,.3194;3.703,17.731,.3604;3.718,19.1596,.3143;4.9454,19.8783,.2057;7.398,16.9773,-.0816;6.1212,17.7296,-.0097;6.1626,19.1763,.1657;7.3829,19.8528,.0954;9.8487,17.0319,.0089;8.6423,17.7335,.0768;8.6302,19.132,.0955;9.8615,19.8333,.1197;12.3048,16.9854,-.2854;11.0601,17.7189,-.0505;11.0831,19.1214,.0724;12.3148,19.8483,.1072;14.792,17.0312,.2311;13.5884,17.7413,-.1835;13.5464,19.1794,.038;14.757,19.8767,.0342;17.2258,17.0439,.4388;15.9989,17.7481,.3274;16.0058,19.1628,.1271;17.2171,19.8423,.0805;19.6861,17.0511,.3483;18.454,17.7598,.4314;18.4458,19.1705,.2998;19.6739,19.891,.237;-.1288,16.5302,-1.4742;6.6788,17.3005,-1.305;13.0491,17.3432,-1.4854;1.392,14.1345,-1.5789;10.4204,15.1003,-1.3919;16.5934,13.2373,-1.3064;1.1522,9.7656,-1.3555;6.9045,8.877,-1.5767;13.5165,9.8891,-1.479;4.1091,8.7377,-1.5477;10.4347,8.7121,-1.4775;17.8832,6.7675,-1.2951;-1.7656,2.6224,-1.5673;5.5109,2.6356,-1.5214;13.9431,2.6321,-1.3473;1.2876,1.4837,-1.4316;8.7699,1.5244,-1.4004;16.5846,.2481,-1.6043;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="149">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.253091494128e-2" y3="-1.455556683586e-2" z3="2.722424770439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.187951776672e0" y3="6.953498889214e-1" z3="-9.247346762173e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152743454676e0" y3="2.141969446948e0" z3="-3.458997999904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.247044304626e-2" y3="2.891164737279e0" z3="5.817247477467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515171501840e0" y3="-4.907457066489e-3" z3="6.947328549601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270801077306e0" y3="6.825818238077e-1" z3="-2.270135733596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276972337821e0" y3="2.194584193471e0" z3="-1.477169126384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516357725273e0" y3="2.870600298092e0" z3="1.651673946826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950760533495e0" y3="1.725108213697e-2" z3="3.380571598032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708913580591e0" y3="7.207818226906e-1" z3="-8.731413213427e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686365265553e0" y3="2.144346284415e0" z3="-2.904069296537e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.905607596425e0" y3="2.891590263948e0" z3="-2.139444105791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377498562805e0" y3="-1.516586443839e-2" z3="-5.291806169331e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.179912433356e0" y3="6.884959108711e-1" z3="-1.325254690797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.211338179412e0" y3="2.140999634152e0" z3="-3.632697284307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401620439762e0" y3="2.873320286126e0" z3="3.179337460671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882878615825e0" y3="-1.680085085298e-2" z3="1.032226264943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649171402463e0" y3="6.846210167062e-1" z3="-2.300392388590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661142108577e0" y3="2.188255592447e0" z3="-8.623853711378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864475133131e0" y3="2.852775244538e0" z3="3.773138938614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230422677798e1" y3="-1.042673587096e-2" z3="2.162631984084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106735974095e1" y3="7.014585769148e-1" z3="2.223150660892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106515062456e1" y3="2.138460330714e0" z3="3.655527707840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227608930923e1" y3="2.861706549113e0" z3="4.077502659661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472091894081e1" y3="1.568210893949e-2" z3="-4.384127161918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351824481687e1" y3="6.936533612619e-1" z3="1.069687497372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347199148585e1" y3="2.151100143189e0" z3="-4.790999868421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474344671142e1" y3="2.904105199161e0" z3="-1.301711809469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724580806380e1" y3="-2.908750805450e-2" z3="-3.414029733719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.594025119777e1" y3="7.386481902808e-1" z3="-4.052620321988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599485318585e1" y3="2.168923526604e0" z3="-1.493446186659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719411653758e1" y3="2.837194135047e0" z3="-7.809588061681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969657818546e1" y3="2.549878878976e-2" z3="1.166660958911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846963277284e1" y3="7.396085214755e-1" z3="-1.431980177775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842748429279e1" y3="2.117157005780e0" z3="-1.616667283482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966117251476e1" y3="2.879981150010e0" z3="-2.976570335830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506452082173e-2" y3="4.245203725327e0" z3="3.283183505312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234620350984e0" y3="4.956835364608e0" z3="3.436394554649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230290443441e0" y3="6.383528054244e0" z3="5.078151813382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.619982792008e-4" y3="7.094196804567e0" z3="5.587851543548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496480804064e0" y3="4.274350043407e0" z3="3.790952392328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255594452427e0" y3="4.977949181878e0" z3="4.695031119860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244218007687e0" y3="6.376603330740e0" z3="5.400923440212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478007617953e0" y3="7.111000112185e0" z3="4.083725337540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935484018958e0" y3="4.285166762010e0" z3="1.997839234011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721830581065e0" y3="4.978686456155e0" z3="3.876486935164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731900149602e0" y3="6.400872822350e0" z3="3.381705209091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927501592078e0" y3="7.068843947775e0" z3="8.023529459860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387838327743e0" y3="4.237386159258e0" z3="2.521968815284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151759687365e0" y3="4.959951630932e0" z3="2.419269246381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165801606759e0" y3="6.381237256842e0" z3="1.696226145525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391263610896e0" y3="7.049544636375e0" z3="7.651394600918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844285281677e0" y3="4.255055292027e0" z3="5.468762125755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612911165356e0" y3="4.954096346196e0" z3="4.337334764102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610558678464e0" y3="6.360371421296e0" z3="3.076519855406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851678526331e0" y3="7.050147999358e0" z3="2.742010253853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710154130e1" y3="4.256086490162e0" z3="5.521165323472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107230941998e1" y3="4.969944199861e0" z3="6.352757752871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105696148269e1" y3="6.391515331004e0" z3="5.053440544845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230502534782e1" y3="7.118237663048e0" z3="4.180149488641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475550847348e1" y3="4.304964225391e0" z3="2.626700487801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354539845466e1" y3="4.984298379271e0" z3="4.778171081860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354245322474e1" y3="6.398060092527e0" z3="4.955538857909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477000820076e1" y3="7.098850310009e0" z3="3.579141925695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722056246615e1" y3="4.268751686347e0" z3="6.539593328959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598519653978e1" y3="4.987975411066e0" z3="2.005105667967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597557922218e1" y3="6.387937977035e0" z3="2.419070319884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718642839928e1" y3="7.125817417113e0" z3="-6.854663576419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967889606082e1" y3="4.273419960534e0" z3="1.279615601136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843640665599e1" y3="4.938131180879e0" z3="1.440414511922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848421875631e1" y3="6.382825709652e0" z3="-2.029942828428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968765932369e1" y3="7.106759273481e0" z3="3.522944279974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.784403869476e-2" y3="8.492154535368e0" z3="4.022996641982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226965022010e0" y3="9.222544506477e0" z3="3.767521062959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228884103148e0" y3="1.065541951571e1" z3="2.538633599837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.101457897427e-2" y3="1.137661540596e1" z3="5.761224602401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454843703987e0" y3="8.474729370617e0" z3="2.057216432031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200155628863e0" y3="9.166797065122e0" z3="1.213421282017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219813277779e0" y3="1.063956045316e1" z3="-2.016002898704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489991598146e0" y3="1.135724097111e1" z3="1.106819361595e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899760169751e0" y3="8.460122111588e0" z3="-3.629605974081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.633119546363e0" y3="9.205986899454e0" z3="-2.442600818152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687674483607e0" y3="1.065411810411e1" z3="-1.109702053405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913964952751e0" y3="1.133692792871e1" z3="1.426727791097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417248292067e0" y3="8.474567830144e0" z3="-2.423193847596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157772189866e0" y3="9.238191661340e0" z3="-3.932287692127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151981858130e0" y3="1.064703505359e1" z3="2.250023008475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362166934954e0" y3="1.131645621740e1" z3="1.954948533099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838627633207e0" y3="8.451039540889e0" z3="-1.519778987915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622681187194e0" y3="9.221733125970e0" z3="4.395927972512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612602548620e0" y3="1.059295021451e1" z3="1.346576221459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857099490476e0" y3="1.131164649033e1" z3="1.636734646702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232218900658e1" y3="8.451174771441e0" z3="5.060532805405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111054536719e1" y3="9.192959615972e0" z3="-2.838533113148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108197889102e1" y3="1.064196844117e1" z3="-2.023239993750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228374423524e1" y3="1.134495231784e1" z3="5.814421639837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338284216e1" y3="8.494985274248e0" z3="9.054809280729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355499919074e1" y3="9.124896722924e0" z3="-2.552918180580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353458064726e1" y3="1.069089514094e1" z3="-2.879316952743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477254849112e1" y3="1.137925371241e1" z3="-1.115173822571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721289777190e1" y3="8.557429930553e0" z3="1.788464573814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598514698110e1" y3="9.236781322467e0" z3="7.423023206438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598683696649e1" y3="1.066510883642e1" z3="9.698390776388e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722356988521e1" y3="1.134029435227e1" z3="1.091059963687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966016662948e1" y3="8.513127719667e0" z3="3.776262133773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842425091023e1" y3="9.231064890773e0" z3="2.968776727735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842660921065e1" y3="1.065649379333e1" z3="2.819343168013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967147935655e1" y3="1.136396377138e1" z3="2.754123348448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.021694021999e-3" y3="1.275571598995e1" z3="-3.371589705214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207504526670e0" y3="1.349782695155e1" z3="1.078059394808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228034219798e0" y3="1.490526075810e1" z3="3.223583230042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.807423788815e-2" y3="1.563745695916e1" z3="-3.413995303169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493301216401e0" y3="1.275272190737e1" z3="6.841304405624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259119601337e0" y3="1.344500100857e1" z3="-2.920115227669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279373047512e0" y3="1.492196874746e1" z3="-3.658408488701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489062512194e0" y3="1.562635797486e1" z3="7.333570362175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911451901906e0" y3="1.274994494806e1" z3="3.143398887282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689347842184e0" y3="1.346462401563e1" z3="2.258740992150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681304764506e0" y3="1.490288653825e1" z3="2.424249043050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912142055526e0" y3="1.560169678600e1" z3="3.492800479334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373633251034e0" y3="1.273820229447e1" z3="3.565404896584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147942170920e0" y3="1.345455027932e1" z3="3.965516609010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151671700466e0" y3="1.487431258630e1" z3="3.791521019332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379286537482e0" y3="1.554987353148e1" z3="2.592595999048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847797990663e0" y3="1.272292764314e1" z3="2.484517140887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601274558232e0" y3="1.344264119666e1" z3="3.070838716227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584349235657e0" y3="1.484650288079e1" z3="2.175870637618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.804346130927e0" y3="1.557247776044e1" z3="-1.647513151629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229328088036e1" y3="1.273840021550e1" z3="2.718668715091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106534034236e1" y3="1.341520282865e1" z3="2.402482589054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109199674785e1" y3="1.482938347482e1" z3="-1.009286887962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233349704142e1" y3="1.556563101626e1" z3="4.143855854305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472726280627e1" y3="1.277651854021e1" z3="1.780804184267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352590342304e1" y3="1.346696131204e1" z3="2.786497420179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352147842093e1" y3="1.490287742926e1" z3="2.357217017600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477001512323e1" y3="1.563435368495e1" z3="3.109557721759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724955004861e1" y3="1.278276529939e1" z3="-8.830648477801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596034321834e1" y3="1.353017456411e1" z3="-2.089408274701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599498833492e1" y3="1.494508728249e1" z3="3.249853484733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721842995792e1" y3="1.562592693390e1" z3="3.813894115594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968077165310e1" y3="1.278803670159e1" z3="2.343313419914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847632994428e1" y3="1.350922632083e1" z3="2.108831468907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846124378629e1" y3="1.490575595364e1" z3="3.006727290734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969086736493e1" y3="1.561462955895e1" z3="2.469120553279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.383404233411e-3" y3="1.710163612805e1" z3="-1.186224795363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231329742209e0" y3="1.776943958495e1" z3="2.887856566983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216116240002e0" y3="1.918085639804e1" z3="3.156498538830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.172642136380e-2" y3="1.987504584861e1" z3="2.235560931663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473007114462e0" y3="1.702762618490e1" z3="2.296292903092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265841493725e0" y3="1.777025005557e1" z3="1.567231263670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264130221007e0" y3="1.915306361679e1" z3="2.510081995303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503852367967e0" y3="1.986721927027e1" z3="2.637275265381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902052194347e0" y3="1.700476313099e1" z3="3.194031757457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703016319042e0" y3="1.773104510606e1" z3="3.604027383287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717966175070e0" y3="1.915958692731e1" z3="3.143159295591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945384839032e0" y3="1.987830209917e1" z3="2.057186005653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398049565126e0" y3="1.697729117292e1" z3="-8.158493628420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121158382861e0" y3="1.772956893790e1" z3="-9.737391828487e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162592831595e0" y3="1.917629708055e1" z3="1.656960037350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382891752593e0" y3="1.985279270264e1" z3="9.538001816482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848661841557e0" y3="1.703185057212e1" z3="8.872794031828e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642305983822e0" y3="1.773351176730e1" z3="7.679829021522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630196210297e0" y3="1.913195545151e1" z3="9.547491667564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861537943324e0" y3="1.983332457383e1" z3="1.196553300814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230484541786e1" y3="1.698538131463e1" z3="-2.854238416203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106014651082e1" y3="1.771887691218e1" z3="-5.052860374507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108307933184e1" y3="1.912141642562e1" z3="7.236465380117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231483217580e1" y3="1.984828726682e1" z3="1.072331707087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196398122e1" y3="1.703117361525e1" z3="2.310922888244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358844529726e1" y3="1.774131548281e1" z3="-1.834721114510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354640828746e1" y3="1.917942690332e1" z3="3.799800084038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475701998396e1" y3="1.987672343004e1" z3="3.415560340563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722582875437e1" y3="1.704389028987e1" z3="4.388313660697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599890079782e1" y3="1.774808144385e1" z3="3.273587704731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600580260655e1" y3="1.916284176712e1" z3="1.270650563963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721713082728e1" y3="1.984228923067e1" z3="8.053430224069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968605916096e1" y3="1.705109778345e1" z3="3.483408334098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845401033260e1" y3="1.775983369416e1" z3="4.314423942432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844576344742e1" y3="1.917053159678e1" z3="2.998359738512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967389696844e1" y3="1.989101230825e1" z3="2.370379778627e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.287648452976e-1" y3="1.653018947972e1" z3="-1.474205938789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.678806073589e0" y3="1.730047264709e1" z3="-1.304995355612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304914665651e1" y3="1.734318614153e1" z3="-1.485367675463e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391952024117e0" y3="1.413448975168e1" z3="-1.578869296338e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042041756052e1" y3="1.510027023355e1" z3="-1.391916450302e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659344956114e1" y3="1.323730373890e1" z3="-1.306434016057e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.152240850710e0" y3="9.765583394907e0" z3="-1.355544343859e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904526437075e0" y3="8.877031633932e0" z3="-1.576737571643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351648442802e1" y3="9.889125213640e0" z3="-1.478967824119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.109126562937e0" y3="8.737658642348e0" z3="-1.547734897999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043474864523e1" y3="8.712060039309e0" z3="-1.477482664007e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788315806585e1" y3="6.767516102028e0" z3="-1.295132871398e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765624206521e0" y3="2.622398108402e0" z3="-1.567308471056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.510851128838e0" y3="2.635555186087e0" z3="-1.521379077836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394305049691e1" y3="2.632141040258e0" z3="-1.347267379953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.287582905477e0" y3="1.483677078047e0" z3="-1.431632310393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769912027290e0" y3="1.524379488724e0" z3="-1.400414531368e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658459312124e1" y3="2.481455107518e-1" z3="-1.604346898196e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.0146,.0272;-1.188,.6953,-.0925;-1.1527,2.142,-.3459;.0325,2.8912,.0582;2.5152,-.0049,.0695;1.2708,.6826,-.227;1.277,2.1946,-.1477;2.5164,2.8706,.1652;4.9508,.0173,.0338;3.7089,.7208,-.0087;3.6864,2.1443,-.0029;4.9056,2.8916,-.2139;7.3775,-.0152,-.0529;6.1799,.6885,-.1325;6.2113,2.141,-.3633;7.4016,2.8733,.0318;9.8829,-.0168,.1032;8.6492,.6846,-.23;8.6611,2.1883,-.0862;9.8645,2.8528,.3773;12.3042,-.0104,.2163;11.0674,.7015,.2223;11.0652,2.1385,.3656;12.2761,2.8617,.4078;14.7209,.0157,-.0438;13.5182,.6937,.107;13.472,2.1511,-.0479;14.7434,2.9041,-.1302;17.2458,-.0291,-.3414;15.9403,.7386,-.4053;15.9949,2.1689,-.1493;17.1941,2.8372,-.0781;19.6966,.0255,.0117;18.4696,.7396,-.1432;18.4275,2.1172,-.1617;19.6612,2.88,-.2977;.0151,4.2452,.3283;-1.2346,4.9568,.3436;-1.2303,6.3835,.5078;-.001,7.0942,.5588;2.4965,4.2744,.3791;1.2556,4.9779,.4695;1.2442,6.3766,.5401;2.478,7.111,.4084;4.9355,4.2852,.1998;3.7218,4.9787,.3876;3.7319,6.4009,.3382;4.9275,7.0688,.0802;7.3878,4.2374,.2522;6.1518,4.96,.2419;6.1658,6.3812,.1696;7.3913,7.0495,.0765;9.8443,4.2551,.5469;8.6129,4.9541,.4337;8.6106,6.3604,.3077;9.8517,7.0501,.2742;12.2971,4.2561,.5521;11.0723,4.9699,.6353;11.057,6.3915,.5053;12.305,7.1182,.418;14.7555,4.305,.2627;13.5454,4.9843,.4778;13.5425,6.3981,.4956;14.77,7.0989,.3579;17.2206,4.2688,.0654;15.9852,4.988,.2005;15.9756,6.3879,.2419;17.1864,7.1258,-.0685;19.6789,4.2734,.128;18.4364,4.9381,.144;18.4842,6.3828,-.0203;19.6877,7.1068,.3523;-.0278,8.4922,.4023;-1.227,9.2225,.3768;-1.2289,10.6554,.2539;-.021,11.3766,.0576;2.4548,8.4747,.2057;1.2002,9.1668,.0121;1.2198,10.6396,-.2016;2.49,11.3572,.0011;4.8998,8.4601,-.363;3.6331,9.206,-.2443;3.6877,10.6541,-.0111;4.914,11.3369,.1427;7.4172,8.4746,-.2423;6.1578,9.2382,-.3932;6.152,10.647,.0225;7.3622,11.3165,.1955;9.8386,8.451,-.152;8.6227,9.2217,.044;8.6126,10.593,.1347;9.8571,11.3116,.1637;12.3222,8.4512,.0506;11.1105,9.193,-.2839;11.082,10.642,-.0202;12.2837,11.345,.0581;14.7934,8.495,.0905;13.555,9.1249,-.2553;13.5346,10.6909,-.2879;14.7725,11.3793,-.0112;17.2129,8.5574,.1788;15.9851,9.2368,.0742;15.9868,10.6651,.0097;17.2236,11.3403,.1091;19.6602,8.5131,.3776;18.4243,9.2311,.2969;18.4266,10.6565,.2819;19.6715,11.364,.2754;-.008,12.7557,-.0337;-1.2075,13.4978,.1078;-1.228,14.9053,.0322;-.0181,15.6375,-.3414;2.4933,12.7527,.0684;1.2591,13.445,-.292;1.2794,14.922,-.3658;2.4891,15.6264,.0733;4.9115,12.7499,.3143;3.6893,13.4646,.2259;3.6813,14.9029,.2424;4.9121,15.6017,.3493;7.3736,12.7382,.3565;6.1479,13.4546,.3966;6.1517,14.8743,.3792;7.3793,15.5499,.2593;9.8478,12.7229,.2485;8.6013,13.4426,.3071;8.5843,14.8465,.2176;9.8043,15.5725,-.1648;12.2933,12.7384,.2719;11.0653,13.4152,.2402;11.092,14.8294,-.1009;12.3335,15.5656,.0414;14.7273,12.7765,.1781;13.5259,13.467,.2786;13.5215,14.9029,.2357;14.77,15.6344,.311;17.2496,12.7828,-.0883;15.9603,13.5302,-.0209;15.995,14.9451,.325;17.2184,15.6259,.3814;19.6808,12.788,.2343;18.4763,13.5092,.2109;18.4612,14.9058,.3007;19.6909,15.6146,.2469;-.0014,17.1016,-.1186;-1.2313,17.7694,.2888;-1.2161,19.1809,.3156;.0217,19.875,.2236;2.473,17.0276,.2296;1.2658,17.7703,.1567;1.2641,19.1531,.251;2.5039,19.8672,.2637;4.9021,17.0048,.3194;3.703,17.731,.3604;3.718,19.1596,.3143;4.9454,19.8783,.2057;7.398,16.9773,-.0816;6.1212,17.7296,-.0097;6.1626,19.1763,.1657;7.3829,19.8528,.0954;9.8487,17.0319,.0089;8.6423,17.7335,.0768;8.6302,19.132,.0955;9.8615,19.8333,.1197;12.3048,16.9854,-.2854;11.0601,17.7189,-.0505;11.0831,19.1214,.0724;12.3148,19.8483,.1072;14.792,17.0312,.2311;13.5884,17.7413,-.1835;13.5464,19.1794,.038;14.757,19.8767,.0342;17.2258,17.0439,.4388;15.9989,17.7481,.3274;16.0058,19.1628,.1271;17.2171,19.8423,.0805;19.6861,17.0511,.3483;18.454,17.7598,.4314;18.4458,19.1705,.2998;19.6739,19.891,.237;-.1288,16.5302,-1.4742;6.6788,17.3005,-1.305;13.0491,17.3432,-1.4854;1.392,14.1345,-1.5789;10.4204,15.1003,-1.3919;16.5934,13.2373,-1.3064;1.1522,9.7656,-1.3555;6.9045,8.877,-1.5767;13.5165,9.8891,-1.479;4.1091,8.7377,-1.5477;10.4347,8.7121,-1.4775;17.8832,6.7675,-1.2951;-1.7656,2.6224,-1.5673;5.5109,2.6356,-1.5214;13.9431,2.6321,-1.3473;1.2876,1.4837,-1.4316;8.7699,1.5244,-1.4004;16.5846,.2481,-1.6043;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6178166</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5814682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320673</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9442415</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5470807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0168875</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6053036</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5824433</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291687</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6044906</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5876501</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0315075</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6053341</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5914940</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306611</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6035925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5962588</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304117</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6033010</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5978418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304163</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6032690</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5989877</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304270</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6033782</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6010255</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6032762</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6018548</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303709</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6033082</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6024799</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303940</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.602721</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.266469522703e-2 -4.997484104216e-3 1.973818742173e-3 -1.874865711761e-2 -8.232727611065e-3 7.955782511829e-3 2.271637911904e-2 -2.061727084561e-2 -7.362266378582e-3 1.421106158052e-2 4.395234050154e-2 -1.097571159333e-2 8.767721406637e-3 1.003365396826e-2 -9.163283854651e-3 -1.239983795598e-2 -5.450899687755e-3 -1.273865507236e-2 2.668813922793e-2 2.023519592183e-4 -4.123923822970e-3 -2.145716204584e-2 4.782217406029e-3 -4.807609762015e-3 -1.102916546229e-3 2.400271038928e-2 -1.046054583508e-2 1.321072570375e-2 1.687779010417e-2 -1.522971127783e-3 2.546741818142e-2 -1.811485389197e-2 -2.360068913857e-2 3.530228105858e-2 1.800401223141e-2 -5.754139510288e-3 -1.558341769166e-2 3.701137067940e-2 5.837450134502e-3 5.408631118573e-2 -6.696782904556e-3 1.756631080482e-2 -3.718003622281e-2 3.597544143554e-2 1.399902104212e-2 6.441694266188e-3 -3.466557390358e-3 9.150989003929e-3 -2.229863751875e-2 -2.516006314426e-3 
1.319752353313e-2 2.889248046250e-2 1.337595865362e-2 2.134856086799e-2 -2.494860264842e-4 -1.324515308344e-2 -1.953717300997e-3 2.924756902540e-3 8.212838210269e-3 -1.231134474221e-2 -1.423883617908e-2 -1.734319672435e-2 -1.729869927006e-3 2.992960277072e-3 -1.449907181755e-2 1.516236697500e-2 3.071775220129e-2 2.980970913679e-2 -3.301933742416e-3 6.164676546293e-3 -2.135286205732e-2 -2.025639981276e-2 -1.294225575469e-3 2.907705007556e-2 -1.433874350268e-2 9.212192732837e-3 8.493465964626e-3 -2.408750611224e-3 -1.397747232666e-2 1.141388159404e-2 -1.254004756815e-2 1.471249707974e-3 -5.022189393619e-2 -9.670141341201e-3 1.970711453058e-2 3.089911605804e-2 1.286943070732e-2 -3.920901109011e-2 9.240473064770e-3 1.387423704464e-2 -7.764865860151e-3 -2.455546652322e-3 2.644167983315e-4 2.485703969718e-2 -8.600740594265e-3 1.214427344527e-2 -1.683193557815e-2 -1.545440158011e-2 -2.032419699787e-2 -4.004806061977e-3 2.150977052515e-2 -6.875844352436e-3 -2.431980904945e-2 -1.537668094444e-2 1.002427101268e-2 
-1.465240532346e-2 -1.162837610183e-3 -1.079710155031e-3 2.880795450828e-3 -2.603277350007e-2 -1.208894374996e-2 1.109441741899e-2 3.499236963286e-2 2.331719651396e-2 -1.965499173413e-2 -4.620010049357e-3 9.003690521267e-3 -1.923280901058e-3 -3.670789875815e-2 -2.437132659726e-2 1.308218558958e-2 -1.190579158875e-2 2.303152850740e-3 -7.353864769548e-3 -1.643705190684e-2 -2.007747639668e-2 -5.264763552103e-3 2.439798088313e-3 -1.977598180557e-2 -1.067483397473e-2 -1.075453527905e-2 -5.371332024989e-3 2.153387950365e-2 -3.391494924650e-2 -2.186738251597e-2 -1.842191831399e-2 -2.397023341873e-2 -1.256658310502e-2 -2.215977783901e-3 3.322003102620e-2 2.022567538272e-2 1.625456403795e-2 -5.870583424591e-4 7.590903189524e-3 -2.856278593785e-3 -2.399228577505e-3 1.346828797983e-2 -1.004716291321e-2 3.426161954982e-2 -9.491679796500e-3 -1.350366329270e-2 1.153850440826e-2 -3.920675517757e-3 7.691247286529e-3 -2.796135359478e-3 9.662859260348e-3 9.032279482515e-3 -1.559096245404e-2 1.795691502729e-2 3.009057146743e-2 
1.903999789509e-2 4.786678780710e-3 -1.441515529862e-2 -1.577853312552e-2 -2.577875979978e-3 -4.942926744762e-2 1.029063782455e-2 7.577997172749e-3 -8.840718722687e-3 -6.214461147883e-3 -2.944501844189e-2 4.333874055153e-3 2.485654760110e-2 -7.432762720141e-3 4.495186441083e-3 -1.214126966907e-2 -2.319775626198e-2 -2.311317805024e-2 8.107873398155e-3 -2.709249786769e-2 -2.718921410808e-2 3.943661468459e-2 1.003386567250e-2 7.647936368978e-3 -1.293199125009e-2 -1.590190708877e-2 -2.857177321879e-3 2.178878317464e-3 4.766596483694e-3 2.101348080097e-2 -8.595139901271e-3 1.286338798753e-2 -3.464448487515e-2 -2.496597359984e-3 -2.824380526943e-2 3.644436882965e-2 -2.267750169098e-3 -1.054762954200e-2 8.866467480461e-3 8.875572051333e-3 4.376910356907e-3 1.355167122804e-3 3.937603609237e-3 1.902590571602e-2 -2.156223874590e-2 7.524783535195e-4 -1.855371877676e-3 2.602597757337e-2 -8.667481142454e-3 -6.015222464889e-3 -1.870545494133e-2 3.346718150684e-3 -5.418944856781e-3 6.709795638442e-3 1.103326225712e-2 
2.255931365437e-2 3.495999723354e-2 1.618990042017e-2 -1.077321501670e-2 -4.154750831749e-2 -3.283839708751e-2 -1.031061708732e-2 2.090164802007e-2 6.326054030901e-3 -1.184414972099e-2 -1.319666306160e-2 -1.881015317891e-2 -1.365090298295e-2 -3.683083846565e-2 9.831848875732e-3 -2.008659226391e-3 2.014067552192e-2 -2.021676805333e-2 2.016946958466e-2 -1.087317438006e-2 1.454645351897e-2 6.848016887403e-3 3.035000574124e-2 -2.986396583550e-2 -1.174500580884e-2 1.125568034925e-2 -6.023085062864e-3 2.730037889983e-2 -1.000501617390e-2 2.360864945241e-2 1.401068309941e-2 -3.019111767602e-2 3.379558259353e-3 -5.460056904982e-3 3.598275097755e-3 1.859347113142e-2 -6.580472405747e-3 -1.839281755913e-2 1.495865377879e-2 -9.352459373938e-3 6.774465091750e-3 -8.731580524531e-3 4.176813368579e-3 2.652595171504e-2 1.235892676484e-2 -4.306036646307e-2 -1.688257342485e-2 -2.531025587962e-2 -2.780593318958e-2 -9.990468601158e-3 2.107840302566e-2 1.957063719535e-2 -4.565944169961e-3 -5.234714365994e-2 -9.992964374035e-3 
3.124008261665e-3 9.629070824340e-3 5.609434430192e-3 1.571471954443e-2 4.479397739236e-4 -5.312986588321e-3 1.641035622720e-2 -9.634485566807e-3 2.480094792073e-2 1.437402264978e-2 1.477604435066e-2 -1.125384358596e-2 -4.190589908813e-2 -9.504605195752e-3 -7.070533773888e-3 1.631092023719e-2 3.022954798551e-2 -2.202650058914e-2 1.780797052420e-2 -2.072390340949e-3 1.801467268465e-2 -4.298807314229e-3 -1.693908108208e-2 1.712228074605e-2 7.033917552822e-3 -1.330168525182e-3 6.102782203309e-3 -6.411189027838e-4 2.732290789309e-2 9.756124775740e-4 1.416244224921e-2 2.290884872772e-2 -4.043244198579e-3 -1.039164296583e-2 -6.104140902531e-3 2.736923093051e-2 3.063556394431e-2 1.829228289989e-2 9.886802788658e-3 -1.649450180668e-2 -5.825220452349e-3 9.914369976753e-3 5.132501178475e-2 1.181233271788e-2 -6.846175271224e-3 -2.190137958528e-3 -2.503280833747e-3 -1.371161269235e-2 7.549241138678e-3 -7.287506653315e-3 6.986865191131e-3 -4.417046061933e-2 1.830993817874e-2 1.005259426747e-2 -4.451559732172e-3 
-5.600831718572e-3 2.357652259042e-2 4.886525497521e-4 1.343186138969e-2 3.448065055234e-2 9.610868629043e-4 -2.659234719905e-3 9.370588647034e-3 -7.782394479783e-3 1.139281187118e-2 2.109595329357e-2 -1.933482738637e-2 -1.217049147587e-2 -8.740121062810e-3 8.488766712579e-3 1.886764148624e-2 -7.750966140299e-4 1.274220830103e-2 4.387082461727e-2 1.895020439713e-2 -1.417913259388e-2 -8.021429645098e-3 1.090933369942e-2 9.711041881135e-3 -1.105957358722e-2 -1.918856079605e-2 1.770488545851e-2 1.347892218427e-2 -4.356783184874e-3 2.667338799196e-2 -2.289945039355e-2 2.647587375564e-2 1.862385815118e-2 1.816965415005e-3 -7.442580101769e-3 -2.229983931649e-2 1.761027840272e-2 -8.035181008047e-3 -6.742351795875e-4 -5.603054752393e-3 -1.836218512551e-2 -2.262295382033e-3 -1.244255174221e-3 -2.104877812618e-2 1.892992163529e-2 8.404996017287e-3 -3.762244775491e-2 -1.214583355528e-2 8.633290194328e-6 -2.575340846085e-3 -1.957414505413e-2 2.683797488951e-3 -3.902108388115e-3 -4.357327714415e-2 5.776848401721e-3 
-2.306199169560e-5 3.758331704933e-2 -1.618680122025e-2 1.083833705867e-2 -5.884536730393e-3 -6.478170851783e-3 -1.123795805027e-2 3.011878074123e-3 -3.566919036148e-3 3.824634951278e-3 -5.023513578005e-3 4.689275654070e-3 7.501370628724e-3 3.380405037047e-2 -8.901839657661e-3 1.231109088789e-2 1.935625670626e-2 -2.147045243068e-2 -1.723327967235e-2 1.062908690620e-2 -9.291519692013e-3 -3.979116791101e-3 -2.163370330849e-2 3.639640937382e-2 1.578645754157e-2 -9.400815296745e-3 4.804259245636e-3 -1.287795591996e-2 4.195401624658e-2 -2.393341021491e-2 9.064097930956e-3 2.648228228815e-2 -8.783780985871e-3 -7.122253567921e-3 -7.381188096074e-3 1.438020196882e-2 -1.285431912292e-2 8.788722687642e-3 -2.698563044857e-3 1.700454989346e-2 1.526552843890e-2 -1.513798559809e-2 1.546092346352e-2 -2.241221729398e-2 4.926287767528e-4 1.283192549891e-2 1.565527533425e-2 -2.434773746665e-2 1.262961270425e-2 -2.291144942398e-2 5.769375160792e-5 1.215914087250e-2 2.565760326205e-2 -9.498308952563e-3 1.696201589214e-2 
6.043873882037e-3 -5.660450535509e-3 -2.757507671978e-3 4.658121272589e-3 6.115233154676e-2 1.216115799377e-2 -2.687791665826e-2 -1.684695996986e-2 1.071626680971e-2 -1.731562650029e-2 2.833252760588e-5 2.533829993158e-3 2.962420314460e-2 1.053924929589e-2 2.318019904277e-3 -2.794108716683e-2 3.860940364435e-2 5.325507476840e-3 -1.604773413445e-3 5.913225912306e-3 -4.323170193564e-3 -1.492206175656e-2 5.277559075379e-3 1.076043064898e-2 1.293609728468e-2 -3.513955596691e-3 -3.478832957062e-3 -8.951956827096e-3 -4.479223518625e-3 -2.420317527488e-2 1.042721365611e-2 -2.404265744733e-2 8.531581295412e-3 2.006609097598e-2 9.845348851548e-4 -4.234454298595e-3 -2.829943876886e-3 4.468386622693e-3 7.794939238613e-3 -7.127819433221e-3 -1.141464194184e-2 -1.839451298828e-2 9.715039122244e-3 -1.512334718963e-2 4.528997087891e-3 1.051887476137e-2 -1.761845166551e-2 1.406710845194e-2 -1.960602372148e-2 -6.558017532854e-3 -7.279547765224e-3 -9.561397264551e-4 -2.104646495021e-2 -3.186898307246e-3 -4.058987339263e-3 
1.563895487332e-2 1.682654878283e-2 -5.251649758970e-3 -1.103321493596e-2 -2.958412267070e-3 2.033865587593e-2 2.805521518698e-3 2.587434054070e-2 -2.060206756940e-3 -5.973009489362e-3 3.016031791613e-2 -3.382527826330e-2 -1.025671651777e-3 5.274038416921e-3 -1.836556850009e-2 1.580232269778e-2 -1.318068066070e-2 2.212942225445e-2 -2.356219109107e-2 -1.528375259549e-3 -4.400448849609e-2 9.650229255329e-3 5.715662448554e-3 2.993355685164e-2 1.657100707008e-3 1.137156454138e-2 -3.575388611553e-2 3.230946565689e-2 -4.989858661965e-3 2.368675854677e-2 -1.792022580355e-2 -1.487299009943e-2 -1.090813370318e-2 -8.928785038291e-3 1.183264401073e-2 -2.231410754633e-2 -1.266718506995e-2 -2.919151395170e-2 6.773338754638e-3 2.314249927786e-2 4.092199582753e-4 -2.050384253299e-2 -2.541204165629e-2 -9.160511108182e-3 4.883153967727e-2 -4.196101431723e-3 -2.786466897972e-2 6.850102648947e-3 -1.822404759844e-2 -7.430494707950e-3 1.298934412056e-2 1.301747029984e-2 6.247927483866e-3 -7.917933206169e-3 -7.698395897416e-3 
3.082713721713e-2 -1.834027828243e-2 -1.416549127812e-3 1.398608560767e-2 -1.093920796727e-2 1.530099045304e-2 -2.996190315721e-2 -1.178570693180e-2 2.241534717632e-2 -7.713263431926e-3 1.136132793299e-2 1.064770381241e-2 3.925479081365e-4 -2.434787739168e-3 2.765404830905e-3 1.063432751338e-2 -2.275881899198e-3 -2.372202621705e-2 8.497641917311e-3 2.580323730848e-2 -1.934723954417e-2 1.478650811490e-2 -1.379596517006e-2 -6.628753408162e-3 -7.694176521108e-3 -1.524213277158e-3 6.277747757725e-3 5.047877614759e-4 5.252419512292e-3 1.733673122353e-2 1.665924264162e-2 -9.553485486710e-3 5.749438606295e-3 1.741978009106e-3 4.342923224675e-3 -6.208967286113e-3 9.063913300809e-3 2.551072717979e-3 -1.063827968344e-2 -3.187783544400e-3 4.363947712403e-3 -2.666532063679e-2 -1.147846858589e-2 -5.343764726545e-3 8.542425300902e-3 -4.702754417762e-3 -9.857124097033e-3 6.545703824742e-3 -8.651291385604e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">8.528406117102e-2 1.134425861689e-1 -2.635804529016e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.115233154676e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.745911403809e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.115233154676e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016738288142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950369589352e-1 5.088968085198e-1 4.631627699560e-1 7.533192680329e-1 4.555147743581e-1 5.024867810741e-1 1.861978966022e-1 4.882236718046e-1 4.906076283773e-2 3.217969236304e-2 5.943973159302e-3 3.103020950716e-2 4.568472099229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021952373272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018783320845e-1 5.042028361774e-1 4.680845500276e-1 7.625708809309e-1 4.576316422877e-1 4.736048120166e-1 1.832325934737e-1 5.083168507506e-1 4.628146563264e-2 2.657376374920e-2 5.612866371315e-3 3.513351947505e-2 4.882826029507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988340335560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889413619800e-1 5.864141344687e-1 3.922469190821e-1 5.769168044471e-1 4.015558423388e-1 5.367456665587e-1 3.062720257580e-1 5.103149821587e-1 4.930872751977e-2 6.444219954406e-2 6.286170548834e-2 5.646129562302e-2 5.585867059317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034302745443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151146784152e-1 4.991566022608e-1 4.694074110622e-1 7.547894048526e-1 4.934817160512e-1 4.945086933782e-1 1.935923521449e-1 4.549977578564e-1 4.804195445784e-2 2.865036580663e-2 1.225149740374e-2 2.557004466880e-2 4.474026708434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013630148256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946476778408e-1 5.092227982815e-1 4.527485709667e-1 7.587146620847e-1 4.592496286030e-1 5.043795144804e-1 1.868585807979e-1 4.870504366259e-1 4.773673234453e-2 3.107809580508e-2 6.092513090866e-3 2.928313053735e-2 4.656780679762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995704991484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988954659188e-1 5.818724227844e-1 3.985766206381e-1 5.944779509338e-1 3.971337046175e-1 4.913023738934e-1 2.926261649803e-1 5.557973340396e-1 5.686918220967e-2 5.709311552215e-2 5.923225450633e-2 6.206515854910e-2 4.976324289086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983030863550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971649779766e-1 5.845392133696e-1 3.987539580550e-1 5.810427633583e-1 3.872356831945e-1 5.009920418487e-1 2.869766378427e-1 5.642433927572e-1 5.295238605202e-2 4.922022616194e-2 6.551896036486e-2 6.446993416720e-2 4.992068840176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017658492447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906251827031e-1 5.105115004853e-1 4.582465024148e-1 7.603817682012e-1 4.615001578459e-1 4.963873205250e-1 1.908016190071e-1 4.853334556905e-1 4.766351994547e-2 3.169761457928e-2 7.018160542954e-3 3.055290868714e-2 4.693878181970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989173875963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791504296103e-1 5.181661399099e-1 4.554214985203e-1 7.504991397413e-1 4.336651518681e-1 4.975834606848e-1 1.814685995168e-1 5.106204092503e-1 4.718547852725e-2 3.086018598740e-2 3.801352639264e-3 3.409857304131e-2 4.665345666564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998207648616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757871623176e-1 5.205419142929e-1 4.431531020390e-1 7.523456070570e-1 4.522664965426e-1 5.039525880612e-1 1.798778258487e-1 5.024566823041e-1 4.663317422014e-2 3.505396148789e-2 3.344602802023e-3 3.424155103304e-2 4.855298060948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008471299709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946952092637e-1 5.101124023673e-1 4.289378974698e-1 7.452799037242e-1 4.734917605135e-1 5.158515631895e-1 1.904189401781e-1 4.837704192016e-1 4.640511363761e-2 3.487099462550e-2 6.957412194962e-3 2.855225435316e-2 4.912742899012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973926716195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934353348230e-1 5.837510814000e-1 4.062148042649e-1 5.678890495980e-1 3.861790732601e-1 5.399160554339e-1 2.983254495088e-1 5.207064180270e-1 4.911589734799e-2 5.725289149692e-2 6.894717226122e-2 5.172899365974e-2 5.046449511304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019602541541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982483246429e-1 5.062158278319e-1 4.619323489730e-1 7.690333576455e-1 4.522005414707e-1 4.992661910556e-1 1.794154223197e-1 4.915650166040e-1 4.837381267535e-2 3.191028779538e-2 4.198235918218e-3 3.044519274614e-2 4.679798186227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019401192303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999680924680e-1 5.055456793083e-1 4.666150327975e-1 7.583691921105e-1 4.611647815697e-1 4.742451869554e-1 1.842075854899e-1 5.073940374802e-1 4.525842410477e-2 2.711933096938e-2 5.249764995028e-3 3.558208435945e-2 4.868199969518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996586793828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925203769892e-1 5.826193448225e-1 3.949082035339e-1 5.967134758483e-1 4.071857923648e-1 5.328983453474e-1 3.028729246071e-1 4.978951828166e-1 5.093610497193e-2 6.298978322487e-2 5.837032049217e-2 5.918172820017e-2 5.749521060948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033974165021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147433582132e-1 4.989127940379e-1 4.668157571376e-1 7.579988625232e-1 4.782684850003e-1 4.965653444285e-1 1.950269854482e-1 4.652326538376e-1 4.792573606046e-2 2.987398445619e-2 1.071041939870e-2 2.569943662593e-2 4.620034785298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012264404628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954637415922e-1 5.097864393980e-1 4.534690041917e-1 7.545878421578e-1 4.666856245347e-1 5.059990776161e-1 1.846442735519e-1 4.805056831201e-1 4.732934678692e-2 3.301432151901e-2 5.777416698998e-3 2.842613165722e-2 4.657550180305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993108681162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965249851376e-1 5.831401195660e-1 3.885415641765e-1 6.024482554106e-1 3.968448147778e-1 4.967780967682e-1 2.911905549818e-1 5.527438491198e-1 5.853994266629e-2 5.923358449189e-2 5.612422519060e-2 6.059979299712e-2 5.039889587795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978420445864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961821521082e-1 5.842783968973e-1 4.100003189085e-1 5.628864645409e-1 3.935277480417e-1 4.976700187373e-1 2.969024951339e-1 5.574106080697e-1 5.093557875376e-2 4.626134100270e-2 6.943219221154e-2 6.450887895979e-2 4.842425249844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013148361915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911213523094e-1 5.106665710410e-1 4.627628950388e-1 7.479800550634e-1 4.675264648505e-1 4.960844107546e-1 1.978723200212e-1 4.775977757854e-1 4.760906830712e-2 3.060876908942e-2 8.486416782138e-3 2.913670840665e-2 4.569555446494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998250435809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791925871017e-1 5.183084279593e-1 4.485393263564e-1 7.609453440164e-1 4.446323958710e-1 5.055344026042e-1 1.741182409900e-1 5.029230619315e-1 4.797250247413e-2 3.232668421657e-2 2.028190570564e-3 3.481529447784e-2 4.691397723948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000186450242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830298932159e-1 5.160408760019e-1 4.457950358187e-1 7.548113626359e-1 4.516104812734e-1 4.984525694908e-1 1.801048339663e-1 5.048082697165e-1 4.554307907718e-2 3.324816203286e-2 3.373155931911e-3 3.471575813907e-2 4.865297294128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994248503139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789258362802e-1 5.192334961585e-1 4.396435722576e-1 7.477870852442e-1 4.484311927639e-1 5.040040651262e-1 1.812989868621e-1 5.075978805719e-1 4.547498773970e-2 3.300076085600e-2 3.209558178574e-3 3.555204008004e-2 5.008904101989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016839279938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952223728628e-1 5.097703132141e-1 4.546917521132e-1 7.558259372834e-1 4.903236774293e-1 5.003556498563e-1 1.875498252505e-1 4.633726881802e-1 4.663710839178e-2 3.186448954930e-2 8.281510160578e-3 2.675287497783e-2 4.619108066871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010783450836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973388515153e-1 5.083382115102e-1 4.515353133777e-1 7.397213618246e-1 4.713658522252e-1 5.017849642694e-1 1.937522147504e-1 4.843855811604e-1 4.670909792107e-2 3.409736481482e-2 7.162544229589e-3 2.744672019931e-2 4.714537303793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023879000694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984023849077e-1 5.056589911866e-1 4.646572247412e-1 7.745109376597e-1 4.546725799674e-1 4.785958734610e-1 1.777060281248e-1 5.074655044531e-1 4.664227665161e-2 2.658916143632e-2 4.747940654491e-3 3.506631979061e-2 4.916377765926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984720141051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934577248819e-1 5.879091118391e-1 3.843878925678e-1 5.628041063458e-1 4.237991532386e-1 5.441113354874e-1 2.982580234729e-1 5.081310848209e-1 4.704120516312e-2 6.413194316639e-2 6.775472718776e-2 4.992577819328e-2 5.300805468552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973701957192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881462047107e-1 5.898373590694e-1 4.007140442177e-1 5.938574783156e-1 3.648172603484e-1 5.424788829252e-1 2.842802667230e-1 5.298665558997e-1 5.252069671496e-2 5.383963295957e-2 5.459880412864e-2 6.601446563415e-2 5.273030554526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983031183936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991315286336e-1 5.802732688753e-1 4.039180995241e-1 5.818133021955e-1 4.007098257923e-1 5.347987197584e-1 2.969986739275e-1 5.075848817374e-1 4.988658984423e-2 5.729452717712e-2 6.533285513753e-2 5.398160653557e-2 5.130730479792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992538792023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946099085238e-1 5.812020581317e-1 3.981948555209e-1 5.901146538123e-1 4.053900424856e-1 5.320693624351e-1 3.009118697045e-1 5.049593141683e-1 5.050566427404e-2 6.445652966468e-2 5.989843275550e-2 5.507864777230e-2 5.514745277438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033138924146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.165311587291e-1 4.966707847430e-1 4.641750291106e-1 7.800259516701e-1 4.632455026571e-1 4.762131327904e-1 1.744025773517e-1 5.018697431749e-1 4.700845967679e-2 2.677390175798e-2 5.960556347116e-3 3.196479487279e-2 4.829733126411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000517346695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767615916175e-1 5.172866606266e-1 4.474945522963e-1 7.542155827723e-1 4.465024273712e-1 4.975382653392e-1 1.827401554024e-1 5.089791622039e-1 4.634655032042e-2 3.395155744898e-2 2.577851468228e-3 3.785436091514e-2 4.826862891260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994583977640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792895906480e-1 5.173378508663e-1 4.565156638737e-1 7.475562936680e-1 4.372792325729e-1 4.948479768632e-1 1.848081441844e-1 5.107030593364e-1 4.698816365862e-2 3.227439954068e-2 4.151183142306e-3 3.590396398780e-2 4.692845529794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012238405660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930368878740e-1 5.100560845431e-1 4.400619991349e-1 7.564514978913e-1 4.709440059099e-1 5.159968537070e-1 1.844507727384e-1 4.778095011381e-1 4.958225613946e-2 3.500681979537e-2 5.380787662744e-3 2.761029539829e-2 4.585064372777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009923420588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973578065024e-1 5.080626275232e-1 4.430275441935e-1 7.595464973947e-1 4.624745077131e-1 5.141565024125e-1 1.799535810513e-1 4.829052162877e-1 4.983969863460e-2 3.358993491280e-2 4.785419053326e-3 2.869900107017e-2 4.552508383911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972924085237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893699775426e-1 5.869392714063e-1 4.013461936929e-1 5.764849332423e-1 3.816081683126e-1 5.389539110375e-1 2.953986161133e-1 5.252275736318e-1 5.079799098374e-2 5.672126513963e-2 6.354793604454e-2 5.537347474818e-2 5.115477334164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995388915897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813481850405e-1 5.158300245667e-1 4.605099313263e-1 7.510189818591e-1 4.469089433772e-1 4.935315107632e-1 1.869455204256e-1 4.942454815896e-1 4.816462137530e-2 3.449822804993e-2 4.656039720216e-3 3.244191912012e-2 4.528952868303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997305687354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832333144820e-1 5.151115251255e-1 4.488527871455e-1 7.587204508075e-1 4.544253564852e-1 4.942721041932e-1 1.806759875071e-1 4.991106516638e-1 4.635550065508e-2 3.182811396769e-2 4.319541191392e-3 3.356547639968e-2 4.683487773071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000246680612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804784630325e-1 5.175417982434e-1 4.489590856818e-1 7.596940867404e-1 4.583628756759e-1 4.981170344987e-1 1.762125674974e-1 4.962002813609e-1 4.631908716344e-2 3.419564860236e-2 2.792731931822e-3 3.358737408639e-2 4.778564609729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996608882226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826363896450e-1 5.168261593186e-1 4.556599816373e-1 7.631676461953e-1 4.440951508576e-1 4.965016148701e-1 1.725321520876e-1 5.012258037138e-1 4.767107829214e-2 3.500977286339e-2 1.988602051353e-3 3.276060403736e-2 4.653392665678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000519791043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832342073653e-1 5.146479376555e-1 4.520270321323e-1 7.663674708823e-1 4.475734135779e-1 4.929063947203e-1 1.751368475931e-1 5.038960106396e-1 4.598098713255e-2 3.447745631197e-2 3.034542400617e-3 3.350980251442e-2 4.772768811742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998268672083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873533665604e-1 5.137482196231e-1 4.516032035232e-1 7.658846201066e-1 4.535494792781e-1 5.037683857748e-1 1.673720190607e-1 4.915254414012e-1 4.846749472071e-2 3.525681767901e-2 2.586015628346e-3 3.215604976514e-2 4.499755896193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000961556979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875255173950e-1 5.133142187123e-1 4.490864921783e-1 7.710425715695e-1 4.555960494859e-1 5.041773019043e-1 1.676480992775e-1 4.897249176243e-1 4.845472967927e-2 3.550695229802e-2 2.020529449854e-3 3.166460779136e-2 4.519956961349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992102570327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801586445629e-1 5.168362933474e-1 4.530518462401e-1 7.472533039676e-1 4.465430856267e-1 5.013291722607e-1 1.881991444861e-1 4.938521579474e-1 4.877248134992e-2 3.534911487985e-2 3.772066221953e-3 3.149189655448e-2 4.549336288150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013385252763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922813804394e-1 5.099191457881e-1 4.810340320853e-1 7.433779868602e-1 4.408680514537e-1 4.635942916079e-1 1.983854201068e-1 5.219218296588e-1 4.548937245523e-2 2.474195769376e-2 8.033471625224e-3 3.562670334798e-2 4.811160964064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000013938659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780677611486e-1 5.181371288062e-1 4.464002063137e-1 7.603359855466e-1 4.470885786728e-1 5.021455886383e-1 1.764257589824e-1 5.050074480282e-1 4.725850647687e-2 3.346131916274e-2 2.389521338920e-3 3.578833537411e-2 4.750780016908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993086058384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806672715865e-1 5.183315934375e-1 4.485903280408e-1 7.450084013167e-1 4.486295512581e-1 4.991101759593e-1 1.844375564872e-1 5.042083282920e-1 4.696014762356e-2 3.280083725725e-2 4.445364186424e-3 3.269035918962e-2 4.720614374871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015106009342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998877308520e-1 5.049442127800e-1 4.939902367295e-1 7.382309902989e-1 4.485949741759e-1 4.523294660238e-1 2.023273128789e-1 5.135767568970e-1 4.503907810018e-2 2.467094970912e-2 9.633793739603e-3 3.473506490711e-2 4.714544225010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995038482957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764660859954e-1 5.188082192786e-1 4.484506410120e-1 7.428616963581e-1 4.419299129176e-1 5.055552730248e-1 1.913224697072e-1 5.025857983844e-1 4.850450183251e-2 3.543839963869e-2 4.495021262815e-3 3.276264180621e-2 4.585782173828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991596709475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758240300323e-1 5.216155332194e-1 4.406769869680e-1 7.494862156855e-1 4.418974842135e-1 5.060444185594e-1 1.783387915632e-1 5.125535622395e-1 4.773574828712e-2 3.275674265205e-2 2.578004485177e-3 3.394006792013e-2 4.814912364963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998306105755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759811532235e-1 5.199366169723e-1 4.503087818856e-1 7.509746195863e-1 4.375376565555e-1 5.007688414275e-1 1.793579252688e-1 5.144095482876e-1 4.721706659147e-2 3.234423815760e-2 2.632181954407e-3 3.877172166298e-2 4.806575418181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025462962116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066211986274e-1 4.999550314945e-1 4.811858401187e-1 7.710873371800e-1 4.535820602453e-1 4.628508820922e-1 1.814625478724e-1 5.066440906219e-1 4.566810686263e-2 2.615159704732e-2 7.399518387205e-3 3.523236659094e-2 4.762238497526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996486041378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799875432620e-1 5.176638973644e-1 4.493094190103e-1 7.576762019443e-1 4.471224179453e-1 4.996679142965e-1 1.793768563631e-1 5.025937333452e-1 4.674587226418e-2 3.393764615590e-2 2.759622646333e-3 3.229270714128e-2 4.735220963970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995598491957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828405344194e-1 5.164110112868e-1 4.475182011903e-1 7.583802620474e-1 4.487836776111e-1 5.026490387630e-1 1.769569389345e-1 4.997222722912e-1 4.769534765722e-2 3.355526749530e-2 3.256238261902e-3 3.135247992900e-2 4.647722206966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003161327524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847374289395e-1 5.147475401347e-1 4.551471126794e-1 7.520028681036e-1 4.465111367206e-1 4.989914602716e-1 1.790762166388e-1 5.036644541730e-1 4.811919554801e-2 3.301776839702e-2 3.724491771806e-3 3.685314685000e-2 4.656850729598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021989939646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037781325067e-1 5.031233587032e-1 4.915436281246e-1 7.523365990392e-1 4.541136699535e-1 4.548820388895e-1 1.931927662714e-1 5.083931213671e-1 4.488899370982e-2 2.437674017795e-2 8.945847353911e-3 3.507855847474e-2 4.733648507393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995147491409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821038822914e-1 5.163294551165e-1 4.525602743102e-1 7.550805741451e-1 4.467947373804e-1 5.008623258807e-1 1.791049396216e-1 4.980319028541e-1 4.812827883121e-2 3.467763612713e-2 3.261915387859e-3 3.206847681477e-2 4.614309264759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995296063791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841689247705e-1 5.162994457952e-1 4.509442989554e-1 7.648394956251e-1 4.531003424425e-1 4.963588925801e-1 1.693570843897e-1 4.990561014972e-1 4.664081478218e-2 3.263143517797e-2 2.130459942624e-3 3.233893438500e-2 4.742983344780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993513584355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799804378751e-1 5.181879372177e-1 4.523125445110e-1 7.527875883098e-1 4.509730096908e-1 4.938027519161e-1 1.809572854494e-1 5.008778427130e-1 4.722357595642e-2 3.207487663776e-2 4.172619385340e-3 3.364670764526e-2 4.651640704697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995958851884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802685346467e-1 5.166158721718e-1 4.678323112314e-1 7.464434525326e-1 4.472925760211e-1 4.844944502372e-1 1.914305194051e-1 4.955364434340e-1 4.763133005013e-2 3.351167345090e-2 6.390764062333e-3 3.330926826949e-2 4.520165637147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011934529628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926747351725e-1 5.097648519170e-1 4.795456448172e-1 7.518312168591e-1 4.508736036150e-1 4.627761767529e-1 1.915092928562e-1 5.123514752651e-1 4.498722184879e-2 2.566283723751e-2 7.908979524903e-3 3.411848847475e-2 4.793000528687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995987259641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813874312464e-1 5.169751123510e-1 4.471923435694e-1 7.518215892009e-1 4.539874320887e-1 5.039485948681e-1 1.804178282298e-1 4.955854243533e-1 4.767157504715e-2 3.440434437720e-2 3.668902750304e-3 3.301331489510e-2 4.591336666346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997292519655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814176672040e-1 5.169968406845e-1 4.467101617908e-1 7.680091002553e-1 4.518616714154e-1 5.034817633384e-1 1.703325084400e-1 4.964460804215e-1 4.837414269661e-2 3.366405394880e-2 2.142302477535e-3 3.163427686643e-2 4.622195011543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001334332142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778204760471e-1 5.186838860489e-1 4.561593848694e-1 7.537863670015e-1 4.496853728077e-1 4.904363195873e-1 1.847039919711e-1 5.030142019572e-1 4.589529168847e-2 3.507534610274e-2 4.310037403404e-3 3.403445256193e-2 4.772920409536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003162205381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844347165283e-1 5.147196050056e-1 4.519374280427e-1 7.575036910489e-1 4.542574855808e-1 4.931572034238e-1 1.785982861024e-1 5.017269162814e-1 4.622614500283e-2 3.301627200546e-2 3.688152049790e-3 3.630886364353e-2 4.758744066525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994791364042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773215049268e-1 5.188920801968e-1 4.441265534835e-1 7.507295452860e-1 4.396600753072e-1 5.082594993641e-1 1.813031987019e-1 5.070085415852e-1 4.831825918808e-2 3.432745608741e-2 2.884325778847e-3 3.528332148999e-2 4.667700264662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017700114321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972937091887e-1 5.076124552177e-1 4.393845527947e-1 7.610776467997e-1 4.725076928555e-1 5.128260331267e-1 1.849984441365e-1 4.796832514048e-1 4.826760577945e-2 3.431351743772e-2 5.443826699826e-3 2.704478536898e-2 4.724659351041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985438391023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882492668126e-1 5.874849983307e-1 3.871383866078e-1 5.848753450587e-1 3.901706360662e-1 5.487676066157e-1 2.952788260171e-1 5.198352507766e-1 5.176259691034e-2 6.022602212365e-2 6.067684869349e-2 5.696047238789e-2 5.401213462271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018131743079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937823261943e-1 5.089692947158e-1 4.853096876852e-1 7.457777231014e-1 4.490340837495e-1 4.611527990970e-1 1.973394048605e-1 5.123019941290e-1 4.523472265164e-2 2.459641726700e-2 8.396411826654e-3 3.856154246619e-2 4.767533533483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013545455432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894922262645e-1 5.135928856728e-1 4.706237349527e-1 7.652455792376e-1 4.342215457356e-1 4.758336348034e-1 1.725089309588e-1 5.264457403580e-1 4.699734813381e-2 2.605633492663e-2 4.102505154721e-3 3.885959813487e-2 4.956539109875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977633482699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928472629452e-1 5.869098524704e-1 3.803959040541e-1 5.776011238605e-1 3.955382309546e-1 5.504704483386e-1 2.928367766512e-1 5.212067340851e-1 5.022967820828e-2 6.057613222401e-2 6.447987055492e-2 5.159964660443e-2 5.294182174786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015939291665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962266334094e-1 5.072475960467e-1 4.444714859730e-1 7.562906855335e-1 4.788090275036e-1 5.074898145141e-1 1.912431589534e-1 4.736144995511e-1 4.678541021757e-2 3.392255622210e-2 6.959942853924e-3 2.602414413966e-2 4.685433674741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012171411244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925207021373e-1 5.089776849436e-1 4.625681315261e-1 7.595869696275e-1 4.586382783433e-1 4.965407722876e-1 1.876977740546e-1 4.842670329606e-1 4.838116344708e-2 3.097092005708e-2 7.554055229418e-3 2.883106651471e-2 4.563686011470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995048151590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782210468088e-1 5.190639844135e-1 4.406173041207e-1 7.526926107359e-1 4.531468039645e-1 5.034420417772e-1 1.773682119389e-1 5.054401393839e-1 4.601868812593e-2 3.318870728760e-2 2.840741265409e-3 3.399393659471e-2 4.901393517303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995683180999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790435761759e-1 5.178772398186e-1 4.409317651484e-1 7.543676734651e-1 4.584354117706e-1 5.028647933004e-1 1.789656237469e-1 4.997174863995e-1 4.566881386220e-2 3.333183670376e-2 3.716847939679e-3 3.254318674559e-2 4.821892592272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015272146735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996081542763e-1 5.076475271171e-1 4.625603670860e-1 7.521441923209e-1 4.592850913768e-1 5.082586957126e-1 1.836713306114e-1 4.794569554639e-1 4.975421389245e-2 3.515881716160e-2 5.448886663821e-3 2.735956076927e-2 4.491835428249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038125103738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.127450744737e-1 5.030677970051e-1 4.766076551596e-1 7.595198688892e-1 4.968025092188e-1 4.911670144935e-1 1.861651910382e-1 4.514172927204e-1 4.841600623609e-2 2.908153958473e-2 1.279503302029e-2 2.460026880302e-2 4.573985309518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974475965256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966761560344e-1 5.872053171291e-1 4.157995635572e-1 5.514798694089e-1 3.966678907452e-1 5.076488606672e-1 2.884927202413e-1 5.546723339525e-1 5.018487854048e-2 4.371615560865e-2 7.050284797163e-2 6.368310888364e-2 4.774626251587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996721279281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972286785468e-1 5.833890046238e-1 3.780133257089e-1 6.048357281335e-1 4.058119403708e-1 5.119641123401e-1 2.888335487911e-1 5.414268468288e-1 6.053400891324e-2 6.533503230443e-2 5.136749942317e-2 5.828629387346e-2 4.969525942353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024115924735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016823792752e-1 5.057564339808e-1 4.610581363845e-1 7.591577936982e-1 4.553765174677e-1 5.060319670466e-1 1.787250310053e-1 4.912825013947e-1 4.968420752205e-2 3.449086515452e-2 3.511319830619e-3 3.000388397384e-2 4.735488800099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991102561543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996631236479e-1 5.803424515052e-1 4.052118127421e-1 5.968434774008e-1 3.787750976797e-1 5.335494757142e-1 2.956142939720e-1 5.218634395188e-1 5.259201070055e-2 5.545613705165e-2 5.729614020468e-2 5.982100417908e-2 5.407409722675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980131640312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895476951020e-1 5.873867299622e-1 3.850200412975e-1 5.532130728987e-1 4.230663812003e-1 5.423481350404e-1 3.067759109914e-1 5.079435293692e-1 4.663176619368e-2 6.435825615609e-2 6.901943413198e-2 5.127414095230e-2 5.354654701659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020226123859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014858671576e-1 5.048266417731e-1 4.649912660447e-1 7.667163541485e-1 4.533170481065e-1 4.775021290928e-1 1.794992822185e-1 5.093750705911e-1 4.624638665173e-2 2.681516888026e-2 5.320162614025e-3 3.521128949669e-2 4.891945708369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994581360045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790977185386e-1 5.172267102377e-1 4.573619533741e-1 7.528942179229e-1 4.425926368992e-1 4.938256521967e-1 1.811412423686e-1 5.056638266154e-1 4.756882880355e-2 3.061430704180e-2 3.746804468197e-3 3.634523359309e-2 4.650222798553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977743229190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890267620667e-1 5.894281386880e-1 3.874192956271e-1 5.585666511108e-1 4.193321518963e-1 5.466333028513e-1 2.933391365323e-1 5.158860384042e-1 4.693134869113e-2 6.066233156766e-2 6.791660528701e-2 4.955354592267e-2 5.304792054466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998841974812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.036990139718e-1 5.784264708522e-1 4.013354711248e-1 5.992730125209e-1 3.965075226271e-1 5.316724882219e-1 2.935850750119e-1 5.123445961750e-1 5.184502971741e-2 5.822336535482e-2 5.742179235592e-2 5.922104523976e-2 5.528709163856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019158689366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025807349780e-1 5.033849136403e-1 4.940135843479e-1 7.544765079557e-1 4.509227389276e-1 4.498052499334e-1 1.907909815141e-1 5.127708037759e-1 4.518405607060e-2 2.457115699923e-2 7.738728376385e-3 3.539957882383e-2 4.751965402289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995452083670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855468533387e-1 5.153591182918e-1 4.522478585525e-1 7.531207905702e-1 4.498142163650e-1 4.944768137702e-1 1.791228632165e-1 5.030812619574e-1 4.677480032450e-2 3.171055866062e-2 3.777906131442e-3 3.351242886957e-2 4.690661362190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974265784432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844987587128e-1 5.924019531663e-1 4.017710375707e-1 5.567189474678e-1 3.945456687156e-1 5.402067222280e-1 2.985027571989e-1 5.268532962633e-1 4.824719270682e-2 5.766747252994e-2 6.822711769792e-2 5.335520787780e-2 5.126965229587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027906324169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030386542085e-1 5.080308321769e-1 4.359994257092e-1 7.701126188047e-1 5.079346795988e-1 5.179110874192e-1 1.747463368952e-1 4.502429493885e-1 4.877715802549e-2 3.188397036180e-2 9.775731987944e-3 2.325262726303e-2 4.620025232934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995000679329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784495738423e-1 5.175267778582e-1 4.555517917116e-1 7.454281976520e-1 4.399568797828e-1 5.061016431684e-1 1.866426980330e-1 4.988102078209e-1 4.978347475150e-2 3.581111271970e-2 3.192766728380e-3 3.244099685462e-2 4.530455840566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989967191561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780101849262e-1 5.188033521608e-1 4.479921358838e-1 7.514144938572e-1 4.439986659848e-1 5.033492361949e-1 1.779220779266e-1 5.049974478998e-1 4.754202676934e-2 3.314949602281e-2 3.151841000855e-3 3.316665006731e-2 4.646958286617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034180293326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191538419105e-1 4.966136035844e-1 4.771577796947e-1 7.438963635958e-1 4.843769219622e-1 4.840173499071e-1 2.052131099816e-1 4.642894723595e-1 4.774073568109e-2 2.570755717957e-2 1.393069066944e-2 2.775970261895e-2 4.432316418109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983831135591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.821180192471e-1 5.889581340100e-1 3.897623903926e-1 5.851550190204e-1 3.927246175323e-1 5.373744223790e-1 3.025122636409e-1 5.166730788471e-1 5.065292211764e-2 6.253760802783e-2 5.841756530091e-2 5.945735244517e-2 5.748774263021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022239099536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049486068291e-1 5.032230495750e-1 4.733524793098e-1 7.603999773240e-1 4.585980922997e-1 4.688238544554e-1 1.848689109085e-1 5.058517870676e-1 4.580752342861e-2 2.659471899679e-2 5.971216702697e-3 3.517374043583e-2 4.862514220268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017550915157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981032378912e-1 5.057235379690e-1 4.681094445608e-1 7.521280823449e-1 4.501935307360e-1 4.908422520098e-1 1.956851556925e-1 4.945839578518e-1 4.779646124549e-2 3.029831785109e-2 6.933612247147e-3 3.143928063468e-2 4.571404412235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011208453546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929253580615e-1 5.089007854447e-1 4.612947972082e-1 7.512670345230e-1 4.454306627941e-1 4.931348921322e-1 1.975187354852e-1 4.971241764441e-1 4.793010380627e-2 3.028349138888e-2 7.711275201313e-3 3.154920814278e-2 4.613793291421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994486230771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986152940514e-1 5.790558410619e-1 4.038012289431e-1 5.865591107735e-1 4.016153841206e-1 4.709562599251e-1 3.018017040665e-1 5.637714380781e-1 5.378865844189e-2 4.986356469952e-2 6.634133128944e-2 6.644839957605e-2 5.186801574424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996166256634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.071601545177e-1 5.756103734208e-1 4.012847112949e-1 6.002316621879e-1 4.082777844553e-1 4.688891039682e-1 2.963649090622e-1 5.538193499986e-1 5.535981314330e-2 5.292607031845e-2 6.162349459276e-2 6.365272067304e-2 5.096610900061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008677187041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935001781229e-1 5.088123732832e-1 4.595145594797e-1 7.522781200837e-1 4.441064559549e-1 4.956184156560e-1 1.954062974315e-1 4.953570305683e-1 4.841127787514e-2 3.203620946030e-2 6.538706985746e-3 3.126468547288e-2 4.583287666650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014247178551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.891707895304e-1 5.129104623464e-1 4.671955021326e-1 7.544877009641e-1 4.446674917504e-1 4.791505261548e-1 1.847919324370e-1 5.196820241771e-1 4.603143650219e-2 2.617127248430e-2 5.469970226347e-3 3.560126833712e-2 4.891680150879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999162784514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770377976397e-1 5.196632975395e-1 4.326247780280e-1 7.568173128387e-1 4.502174459271e-1 5.106533219523e-1 1.793364390757e-1 5.053614787779e-1 4.714830825392e-2 3.411588350385e-2 2.857427074695e-3 3.488817075445e-2 4.844112314793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995177176665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764130296468e-1 5.201779288247e-1 4.466669900066e-1 7.536135374898e-1 4.452051913030e-1 4.993311658390e-1 1.801782112869e-1 5.066070205100e-1 4.664348246710e-2 3.374590404929e-2 3.398461530694e-3 3.475503940521e-2 4.844121430636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016925129123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970085754001e-1 5.071321709427e-1 4.654284208345e-1 7.620985128908e-1 4.467096790850e-1 4.798757394008e-1 1.819034937260e-1 5.152612076304e-1 4.598398480841e-2 2.672440914956e-2 5.121482776402e-3 3.493583715008e-2 4.874161532877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994994921667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772511204278e-1 5.198839626086e-1 4.472226846125e-1 7.535709252567e-1 4.445941249399e-1 5.069426225813e-1 1.770740223428e-1 5.036972840916e-1 4.825679515258e-2 3.406371674366e-2 2.430457967246e-3 3.320527378470e-2 4.680193115711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993388702755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761784654689e-1 5.196229757611e-1 4.467225925842e-1 7.514528450302e-1 4.390642060325e-1 5.030701010032e-1 1.800543061044e-1 5.122840609764e-1 4.754129442250e-2 3.329161377973e-2 2.877388969770e-3 3.375117576471e-2 4.747767685752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997593572428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792174362751e-1 5.172492593178e-1 4.491801725983e-1 7.620120460500e-1 4.439801715785e-1 5.007689243385e-1 1.749955585830e-1 5.058897271561e-1 4.693254192220e-2 3.303083481378e-2 2.341887938191e-3 3.463174904576e-2 4.736326281115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997778975576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813746991997e-1 5.170529001042e-1 4.457773791450e-1 7.623321984662e-1 4.436115154422e-1 5.056799027998e-1 1.709250218258e-1 5.075756390082e-1 4.681074323259e-2 3.265007640000e-2 1.679849369754e-3 3.440066673293e-2 4.790838385015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020623718937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989445372684e-1 5.057782198960e-1 4.672597894525e-1 7.618605421314e-1 4.564847084968e-1 5.014654802511e-1 1.812991940702e-1 4.834164710076e-1 4.971300709813e-2 3.468577391256e-2 5.492016344470e-3 2.867023086681e-2 4.555374814112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993606946967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772795860132e-1 5.182298980739e-1 4.353686299454e-1 7.527426331269e-1 4.545493315243e-1 5.125588201596e-1 1.811896733835e-1 4.971060059011e-1 4.711589232644e-2 3.582242425608e-2 3.133938985155e-3 3.128250949889e-2 4.722760377235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017365919061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000208550050e-1 5.053668350328e-1 4.542347360194e-1 7.489908969508e-1 4.822803167449e-1 5.067391098854e-1 1.923617018815e-1 4.662290553818e-1 4.750336066633e-2 3.307214535905e-2 7.443596484843e-3 2.740927776283e-2 4.571403188688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997207330507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023333707442e-1 5.791164509676e-1 3.906907294694e-1 6.108247764977e-1 3.954081147072e-1 5.073782774556e-1 2.911071154042e-1 5.390942502158e-1 6.057977799318e-2 6.481309314717e-2 5.207116906055e-2 5.362727168874e-2 5.016293315617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015536244273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941050685119e-1 5.104174822776e-1 4.649168471238e-1 7.487430053643e-1 4.666225964436e-1 4.997621040495e-1 1.889687575234e-1 4.799511150000e-1 4.791984792273e-2 3.372257912879e-2 7.076121970015e-3 2.703167633858e-2 4.629904261855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983900175700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934899048834e-1 5.845536927106e-1 4.109325459604e-1 5.728329396173e-1 3.960451675344e-1 5.033664662480e-1 2.933466124037e-1 5.494865654939e-1 5.374920147896e-2 5.202590333682e-2 6.432212226047e-2 6.290715031450e-2 4.684190345756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997287331456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056279682193e-1 5.777245283289e-1 4.097538325706e-1 5.954819100068e-1 3.971284864169e-1 5.042969677312e-1 2.912817996026e-1 5.371461639312e-1 5.671228846778e-2 5.843256535257e-2 5.910688255784e-2 5.667162350471e-2 4.792231476522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017405034733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011632987479e-1 5.039835687272e-1 4.606048913336e-1 7.488451847146e-1 4.866609657777e-1 4.996529149677e-1 1.948447317228e-1 4.614424543994e-1 4.701784907069e-2 3.203877863407e-2 8.611676046236e-3 2.738587645024e-2 4.515284414094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994267708973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838809692813e-1 5.161129351451e-1 4.515824575995e-1 7.584678814356e-1 4.455125750906e-1 4.996450749967e-1 1.737687488051e-1 5.048997719936e-1 4.711129705156e-2 3.129615828967e-2 2.761984465774e-3 3.218752770166e-2 4.704032711691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993230806712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793203002202e-1 5.178568815012e-1 4.379489507519e-1 7.521031027273e-1 4.515454699712e-1 5.067715930632e-1 1.813792372287e-1 5.027078198645e-1 4.605806604824e-2 3.299452331064e-2 3.299432321054e-3 3.272365609551e-2 4.852177360809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994713729006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812726157502e-1 5.177344932047e-1 4.415294586647e-1 7.517034909951e-1 4.548778956267e-1 5.037952017147e-1 1.785935465820e-1 5.013884425317e-1 4.572845625976e-2 3.331689388820e-2 3.456108005888e-3 3.260206026020e-2 4.871506552248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994616762058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797781863224e-1 5.177865004019e-1 4.497411072787e-1 7.555174461148e-1 4.437895751256e-1 5.055902989910e-1 1.766993851463e-1 5.014778215975e-1 4.810378265640e-2 3.366903602038e-2 2.736874623565e-3 3.319840486998e-2 4.652834290943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994375218808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839555375734e-1 5.158605092848e-1 4.504563679699e-1 7.615037225285e-1 4.466486316055e-1 4.971201076007e-1 1.720588059688e-1 5.056384890816e-1 4.651435956991e-2 3.212891506507e-2 2.307547510164e-3 3.253574909853e-2 4.764647595070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995398089418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823364248800e-1 5.167337268942e-1 4.461524096367e-1 7.613600549135e-1 4.496155497711e-1 5.054682614178e-1 1.714002322260e-1 5.016319935543e-1 4.746562587959e-2 3.229552222060e-2 1.770833247887e-3 3.205714708199e-2 4.711030769377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994864795381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810635018455e-1 5.167240290831e-1 4.494665628118e-1 7.578727830576e-1 4.474637554714e-1 5.019392085126e-1 1.766103627726e-1 5.005719112065e-1 4.769287889185e-2 3.283529702291e-2 2.470141969524e-3 3.357819910513e-2 4.657616363050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019309403580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995259006249e-1 5.069768774918e-1 4.805717926494e-1 7.579025179907e-1 4.515999299215e-1 4.650121349988e-1 1.834978077053e-1 5.123665038731e-1 4.535005004983e-2 2.525970180906e-2 5.763673711721e-3 3.654498145050e-2 4.893753130347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997173034765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782402620260e-1 5.185879295158e-1 4.440727737252e-1 7.546917453851e-1 4.483980311200e-1 5.067959040995e-1 1.788255620098e-1 5.028519333044e-1 4.815536952146e-2 3.358628905949e-2 2.695463179811e-3 3.366802418884e-2 4.660374762965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995180710804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817794976265e-1 5.167116929533e-1 4.493189919680e-1 7.584269067324e-1 4.434106472051e-1 5.025492325124e-1 1.757093015861e-1 5.034592149861e-1 4.799144913658e-2 3.366991611678e-2 2.540648731566e-3 3.304639559847e-2 4.656681565041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019577374007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996805439204e-1 5.066151880551e-1 4.524823287848e-1 7.576496917463e-1 4.828871964695e-1 5.003421302535e-1 1.851473757719e-1 4.733777023703e-1 4.714774673813e-2 3.352440332867e-2 6.191824133306e-3 2.765781296565e-2 4.687342946922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993973672459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990028177850e-1 5.828028912325e-1 3.912656582403e-1 5.883066673979e-1 4.107742080731e-1 5.371651546428e-1 2.920748432236e-1 5.093926054102e-1 4.928724527974e-2 6.300658102930e-2 5.964828584117e-2 5.609245615302e-2 5.515425815051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996733071754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754063385557e-1 5.198557599129e-1 4.492099329003e-1 7.573557465790e-1 4.440244867839e-1 4.988879885785e-1 1.804339972213e-1 5.052879069877e-1 4.753731336741e-2 3.393649598587e-2 2.468773802001e-3 3.517131398601e-2 4.715701709327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007928707159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883698233896e-1 5.141503658349e-1 4.715892509947e-1 7.540098364581e-1 4.414843509331e-1 4.700281072215e-1 1.838138139533e-1 5.227593606794e-1 4.582192689935e-2 2.533794205399e-2 5.903594884439e-3 3.552796482949e-2 4.913236902687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974958756110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942351470253e-1 5.871377402111e-1 3.978605961451e-1 5.791040516101e-1 3.849646407501e-1 5.444395032408e-1 2.831388001894e-1 5.259223323046e-1 5.043430449926e-2 5.612376557783e-2 6.263461461998e-2 5.764583091289e-2 5.131742902318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036156390400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.172450902906e-1 4.967881273920e-1 4.744729050709e-1 7.692516071443e-1 4.717930336923e-1 4.696383915308e-1 1.826674321025e-1 4.943784827208e-1 4.612633017816e-2 2.680392586610e-2 9.345422547586e-3 2.932075612107e-2 4.832488574330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021517361041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952097894991e-1 5.091747322614e-1 4.492689563569e-1 7.695913631340e-1 4.708585658933e-1 4.985890187874e-1 1.753345157487e-1 4.880080459013e-1 4.715998744444e-2 3.623379653218e-2 5.180471607120e-3 2.899331278882e-2 4.791480508634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006379077562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821171069031e-1 5.144385566135e-1 4.437144638977e-1 7.736891461199e-1 4.535118128608e-1 5.001949702989e-1 1.726084584479e-1 5.000097962903e-1 4.666451483813e-2 3.435019127622e-2 1.643898751397e-3 3.567931942180e-2 4.775684184235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999960258991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801531267949e-1 5.163149870399e-1 4.480787223641e-1 7.526265855540e-1 4.553001869012e-1 4.977885676150e-1 1.834577657865e-1 4.984381530744e-1 4.659930198750e-2 3.510135705132e-2 3.252700514343e-3 3.548787176502e-2 4.736093254245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992517797021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780889052154e-1 5.195505183149e-1 4.465475340622e-1 7.511166113335e-1 4.436769424138e-1 5.080241071033e-1 1.792061165416e-1 5.004989004503e-1 4.917972254223e-2 3.377075622179e-2 2.525272303115e-3 3.416465426387e-2 4.616775625525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985484003971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898588607329e-1 5.862246232090e-1 3.847108824403e-1 5.943269121968e-1 3.905184860061e-1 5.467426940041e-1 2.886311789365e-1 5.215592422269e-1 5.064495416777e-2 6.170543737821e-2 5.832150935440e-2 5.684324531183e-2 5.539597800644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981135738088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957749548198e-1 5.853617744394e-1 3.943400781236e-1 5.772333000605e-1 3.943448548200e-1 5.441002337679e-1 2.898567909220e-1 5.203765892437e-1 5.016581876562e-2 5.837344149328e-2 6.486890736115e-2 5.500552177776e-2 5.133347249365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014650436756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930738310394e-1 5.108956550110e-1 4.759816645218e-1 7.607664177669e-1 4.471590097498e-1 4.660738004029e-1 1.823581261980e-1 5.174242532252e-1 4.599319116481e-2 2.510232154926e-2 5.835189909832e-3 3.528611794261e-2 4.870085827439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996472161440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799939722195e-1 5.174124567629e-1 4.481751649596e-1 7.548814604592e-1 4.479554040324e-1 5.030414643573e-1 1.785072368055e-1 5.026708644535e-1 4.779879081687e-2 3.305521485639e-2 2.585706856651e-3 3.378393017997e-2 4.661049468034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997139071472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792294350073e-1 5.183712394163e-1 4.410469539349e-1 7.563890117600e-1 4.438013066808e-1 5.083872628669e-1 1.765058977162e-1 5.095432539464e-1 4.715933320271e-2 3.296969326122e-2 2.075468442088e-3 3.339982997835e-2 4.826038525909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010961701662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920912482272e-1 5.107588639582e-1 4.427459430224e-1 7.537281289746e-1 4.713152240422e-1 5.113991938390e-1 1.843024497273e-1 4.834865310864e-1 4.783906891308e-2 3.312223203934e-2 5.390477536641e-3 2.792773112576e-2 4.685460916988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995049129332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800900455066e-1 5.178046311240e-1 4.506331019562e-1 7.544132891648e-1 4.404362845319e-1 5.059981106345e-1 1.769947958900e-1 5.043797933136e-1 4.830746485783e-2 3.342850220443e-2 2.789790720813e-3 3.329818745470e-2 4.647513197305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994272555166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831241867871e-1 5.168335912238e-1 4.430906886902e-1 7.501344954164e-1 4.565243700728e-1 5.008493497904e-1 1.805716596984e-1 4.999917476351e-1 4.541411243833e-2 3.280923453382e-2 3.978928774255e-3 3.244053133579e-2 4.850965876948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977707882206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945357697401e-1 5.853658697166e-1 4.326315709822e-1 5.479753564548e-1 3.903722291538e-1 4.942776287886e-1 2.988866997307e-1 5.562961042071e-1 5.009451557282e-2 4.379036750352e-2 7.248024957384e-2 6.453765707315e-2 4.646386370922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018223080573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937052915800e-1 5.111728456986e-1 4.664158387950e-1 7.544716956003e-1 4.692226887479e-1 4.960411826766e-1 1.858381621642e-1 4.798560690046e-1 4.737105668054e-2 3.218369394555e-2 7.353882470716e-3 2.785974186209e-2 4.673093134656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998439738069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779907221381e-1 5.191046728694e-1 4.450914876839e-1 7.594758039936e-1 4.449679922189e-1 5.058307461074e-1 1.749241988079e-1 5.068639978808e-1 4.770264171477e-2 3.443661991842e-2 1.920677306472e-3 3.257148347712e-2 4.755869395233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001889262824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820201842570e-1 5.152693911585e-1 4.515372882881e-1 7.622762050466e-1 4.437968803638e-1 5.012932879783e-1 1.786909070702e-1 5.026008404257e-1 4.778486487105e-2 3.446986327962e-2 2.928045704555e-3 3.297577220499e-2 4.624573217554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995367894013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790175336325e-1 5.175281401091e-1 4.421118881909e-1 7.532498372304e-1 4.530056539006e-1 5.068338099002e-1 1.807405997527e-1 4.973569216048e-1 4.736575197662e-2 3.536047227623e-2 3.339287558427e-3 3.256816621156e-2 4.688983166917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019970383893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967769843702e-1 5.067848077219e-1 4.652312719228e-1 7.694494811791e-1 4.504318364961e-1 5.015259677339e-1 1.782321961355e-1 4.883017092486e-1 4.945392714215e-2 3.330214964158e-2 5.670188566821e-3 2.903749733870e-2 4.577236639569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002268130635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831535997967e-1 5.160082359328e-1 4.522687509241e-1 7.627886449659e-1 4.409651665192e-1 5.070320808279e-1 1.720171703208e-1 5.020202068529e-1 4.953764428723e-2 3.672153555576e-2 1.713783488003e-3 3.262593840225e-2 4.541537276151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997513722959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767737967459e-1 5.190320468807e-1 4.482319064372e-1 7.575611603001e-1 4.483338321015e-1 4.998352229330e-1 1.763556233785e-1 5.061979369756e-1 4.672962550928e-2 3.523921565536e-2 2.578700582232e-3 3.288770803756e-2 4.775694742152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015319895407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921623631340e-1 5.109308458728e-1 4.464574659964e-1 7.569323969758e-1 4.777423916028e-1 5.083453736644e-1 1.829442350052e-1 4.781348163648e-1 4.780275426857e-2 3.379540087582e-2 5.822119875424e-3 2.720640135608e-2 4.704333041436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998836049469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816623552251e-1 5.168639430161e-1 4.442413896540e-1 7.628639274662e-1 4.492934938220e-1 5.027651957322e-1 1.737837948413e-1 5.038045853381e-1 4.667841972170e-2 3.348510458903e-2 1.919471656207e-3 3.338146733517e-2 4.809290107136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998097565688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826152910300e-1 5.157277754067e-1 4.441381358846e-1 7.640992026257e-1 4.513182534090e-1 5.026389549666e-1 1.723341081139e-1 5.027914020294e-1 4.677158025466e-2 3.310485571002e-2 2.104107520984e-3 3.300323327468e-2 4.745066546182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998115699672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807334814791e-1 5.169108975169e-1 4.472075025648e-1 7.554081960106e-1 4.426552363106e-1 5.034940523637e-1 1.795435523439e-1 5.084078175199e-1 4.751776044091e-2 3.181764309535e-2 2.801772498264e-3 3.446663533403e-2 4.715115219441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987357542011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936054595349e-1 5.857423332718e-1 3.985950151055e-1 5.932889969145e-1 3.826905362550e-1 5.396360773126e-1 2.880170463891e-1 5.233681650049e-1 5.138469747898e-2 5.867739260908e-2 5.809143900454e-2 6.033881513769e-2 5.392156799240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974327862026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939468520711e-1 5.864594408999e-1 3.787991636637e-1 5.795018772144e-1 4.014415495109e-1 5.518926203404e-1 2.837067414457e-1 5.220657164347e-1 4.838909130514e-2 6.100779569814e-2 6.362776446729e-2 5.073728997227e-2 5.275195900198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015340120773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919470729849e-1 5.101446661226e-1 4.628714522192e-1 7.688998528427e-1 4.491606194084e-1 4.794774940129e-1 1.759051824053e-1 5.160452222643e-1 4.647135382566e-2 2.651267928445e-2 4.163839360857e-3 3.430846151103e-2 4.943222453037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996072955186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762966539986e-1 5.191567295613e-1 4.524887006956e-1 7.517551265942e-1 4.430730882938e-1 4.983597657119e-1 1.808322807954e-1 5.075691816153e-1 4.736266758794e-2 3.477848539494e-2 2.922305441787e-3 3.455816856585e-2 4.691980092883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021797367275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003951367989e-1 5.058447236780e-1 4.611381799277e-1 7.656958928371e-1 4.564635675873e-1 4.802994589857e-1 1.767880410212e-1 5.115419814356e-1 4.625476615523e-2 2.684871509082e-2 3.816454392390e-3 3.678247024702e-2 4.992797911855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016148061908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969188886224e-1 5.085101781711e-1 4.428147946642e-1 7.668678603591e-1 4.689474344163e-1 5.106353206298e-1 1.749001091693e-1 4.844438266594e-1 4.886857041921e-2 3.342603311216e-2 3.500137288213e-3 2.939126095168e-2 4.692364744498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998032952576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792971657575e-1 5.174380546846e-1 4.504157351771e-1 7.618110512374e-1 4.394388453139e-1 5.046667201080e-1 1.760520200231e-1 5.049229749347e-1 4.847826018161e-2 3.429935662901e-2 2.145529069247e-3 3.290398515157e-2 4.616325430873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997711314499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790436708749e-1 5.178081305416e-1 4.406301858757e-1 7.628322474085e-1 4.474622433738e-1 5.053521738352e-1 1.723557009676e-1 5.083038296790e-1 4.683809753542e-2 3.458228841264e-2 1.696174857547e-3 3.268789866085e-2 4.811867247584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985442485929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867355937849e-1 5.861576974994e-1 4.046146578172e-1 5.908665560318e-1 3.828458348068e-1 5.327722753624e-1 2.970698964051e-1 5.198749856152e-1 5.202213591647e-2 5.904349822360e-2 5.811737917883e-2 6.092755333496e-2 5.439442195264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013856803733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969514028011e-1 5.075523211325e-1 4.511033394673e-1 7.556087300440e-1 4.666725925164e-1 5.026813728011e-1 1.835211403065e-1 4.871137548781e-1 4.748535471384e-2 3.291570470313e-2 5.082218046818e-3 2.965040125522e-2 4.751847106739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992757265894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775278248714e-1 5.193727379161e-1 4.424405673528e-1 7.537256679480e-1 4.449846402575e-1 5.081028313054e-1 1.782349743092e-1 5.051935947816e-1 4.799713982834e-2 3.318195679446e-2 2.625435717861e-3 3.265724558684e-2 4.671264922426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992883260174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770596112916e-1 5.184866599154e-1 4.516114032156e-1 7.533652704443e-1 4.354663034507e-1 5.006162934509e-1 1.805840367403e-1 5.124726480247e-1 4.782236234658e-2 3.225777890439e-2 2.825871135650e-3 3.353174295044e-2 4.678327830349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017227802238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972270491437e-1 5.077585206825e-1 4.469097264810e-1 7.514178218294e-1 4.827485211826e-1 5.065314102126e-1 1.898245133820e-1 4.735730024095e-1 4.707623252378e-2 3.374110362937e-2 7.333589109564e-3 2.629982176097e-2 4.678648989096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977032165600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897671274874e-1 5.866800360192e-1 3.823586885620e-1 5.657315282531e-1 4.132366286749e-1 5.482948240221e-1 2.986225652007e-1 5.130381984695e-1 4.803283134062e-2 6.178867054106e-2 6.765375724973e-2 5.042403191280e-2 5.140327786664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015073262157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928859147665e-1 5.103007907903e-1 4.630696374633e-1 7.610579062776e-1 4.450983535378e-1 4.820360435974e-1 1.788814310745e-1 5.195381727564e-1 4.665668237267e-2 2.633685820490e-2 4.708656111660e-3 3.561699380195e-2 4.888582140163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997506593185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792833368565e-1 5.184704271976e-1 4.428694046101e-1 7.555585932381e-1 4.427311373765e-1 5.071972326709e-1 1.797612335723e-1 5.051234332589e-1 4.819269196133e-2 3.330344523488e-2 2.849295190523e-3 3.504985644118e-2 4.711650557661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994083297925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794120018212e-1 5.182796661861e-1 4.454054862032e-1 7.603710241719e-1 4.483417488331e-1 5.059662751525e-1 1.722791119432e-1 5.028268881420e-1 4.743012620260e-2 3.227469985516e-2 1.933582004046e-3 3.247705576419e-2 4.708563164546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999791077147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824939010123e-1 5.162991164783e-1 4.511517594514e-1 7.575551451159e-1 4.484345235551e-1 4.980564429785e-1 1.790938076225e-1 5.033639733311e-1 4.660142884982e-2 3.235609671971e-2 3.197923973863e-3 3.347133919439e-2 4.771561886445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999003958149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830952139204e-1 5.154178433888e-1 4.546275339797e-1 7.540922299623e-1 4.434190406741e-1 4.945857908058e-1 1.809157123575e-1 5.074352746377e-1 4.716709495128e-2 3.222225019873e-2 3.925362815850e-3 3.503615923465e-2 4.706445122260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018217017528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982425665783e-1 5.064265244136e-1 4.885108085893e-1 7.457299886874e-1 4.496819474875e-1 4.561003381005e-1 1.951351503809e-1 5.169572699709e-1 4.489041903689e-2 2.441860670097e-2 8.087072737913e-3 3.618065627855e-2 4.785566856492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992335810194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802214317129e-1 5.180254951391e-1 4.408523968387e-1 7.498964415759e-1 4.491522782074e-1 5.034062345974e-1 1.795059152609e-1 5.063972941539e-1 4.598434359220e-2 3.268119238067e-2 2.961974549831e-3 3.425790417640e-2 4.899290800909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995728371644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815448132993e-1 5.171775702864e-1 4.489548204449e-1 7.616322653662e-1 4.453520807203e-1 5.031639309061e-1 1.716482518340e-1 5.046891209133e-1 4.767844530822e-2 3.206695752160e-2 2.110253593080e-3 3.280754166662e-2 4.690231978399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997866678052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825410297085e-1 5.156233752219e-1 4.542548541245e-1 7.571089896890e-1 4.490714282627e-1 4.970922743074e-1 1.787634113526e-1 5.000667191486e-1 4.751596976194e-2 3.166837420231e-2 3.602679604064e-3 3.431636534735e-2 4.624120732124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997270950328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834716781800e-1 5.157751182967e-1 4.479641963000e-1 7.577652521279e-1 4.473125842028e-1 5.000964526461e-1 1.775238040583e-1 5.054633026387e-1 4.687009797391e-2 3.112778699775e-2 3.496274517673e-3 3.315772235598e-2 4.724668003159e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996113136497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211659255049e0 4.022901160673e-1 1.173004693652e0 1.139949453564e0 1.872679489884e0 1.423069052842e-1 7.599404641326e-2 -6.952696240276e-2 5.240280344437e-3 1.671796754486e-2 1.258842797019e-2 9.588038300057e-3 3.621424825615e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995031960672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218978754122e0 3.980110429005e-1 1.694573688217e0 1.130490285536e0 1.358671113560e0 -1.516180323539e-2 7.395983420410e-2 8.817199737564e-2 4.025927835554e-3 1.119650335526e-2 1.257475761759e-2 1.470058585177e-2 4.839273332568e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981986767299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198561770998e0 4.099996502787e-1 1.697360850433e0 1.128776114359e0 1.339383550024e0 -1.197687443717e-2 7.582388842077e-2 9.637706863639e-2 3.894962338216e-3 1.138429178507e-2 1.283099864649e-2 1.499834922910e-2 4.572146587600e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990369213667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203313869499e0 4.068914060880e-1 1.161233134175e0 1.142786240758e0 1.871006123484e0 1.466840007409e-1 7.756931358235e-2 -6.718618532061e-2 5.130737105798e-3 1.726191039357e-2 1.245688782876e-2 9.787391813533e-3 3.434383518945e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993687577717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222675196260e0 3.965095174284e-1 1.692915308878e0 1.138982173010e0 1.344473889797e0 -1.366968792020e-2 7.507168879823e-2 8.954013962894e-2 4.026455841174e-3 1.110367684529e-2 1.258366027138e-2 1.470408511994e-2 4.771473758357e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987994435325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207154168519e0 4.044640690705e-1 1.691118079774e0 1.128171549118e0 1.348723637299e0 -1.094415658046e-2 7.645683392696e-2 9.486350909351e-2 4.203899374022e-3 1.124707370957e-2 1.289865937884e-2 1.478845310496e-2 4.848659537281e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996922627410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230792016793e0 3.926118141999e-1 1.172386907635e0 1.143072747592e0 1.867282600340e0 1.383697470876e-1 7.334814411423e-2 -6.768273425702e-2 5.033091481952e-3 1.622001708522e-2 1.263733570181e-2 9.057968484143e-3 3.792971151564e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992403023903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217263779043e0 4.013186058290e-1 1.660166901087e0 1.125464464364e0 1.391003158228e0 -5.104949170911e-3 7.616268184664e-2 7.822946731478e-2 3.766017244586e-3 1.145164647035e-2 1.246715566269e-2 1.542286753393e-2 4.791228450160e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947579263413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153568013857e0 4.345038313554e-1 1.114423838401e0 1.115015840276e0 1.838168296535e0 1.943334338666e-1 8.844262404146e-2 -4.297198692197e-2 5.397311408583e-3 1.751848247310e-2 1.531897392322e-2 9.584159047672e-3 4.276445149955e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982952271453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201822527558e0 4.091440381424e-1 1.668196057845e0 1.126148222614e0 1.363827819280e0 -4.273145116495e-3 8.013837636067e-2 8.940412947328e-2 3.981616074559e-3 1.147647455157e-2 1.254992687188e-2 1.561109031778e-2 4.925137481221e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982573592123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207272907572e0 4.062717883390e-1 1.677925203235e0 1.119093087996e0 1.372103492599e0 -7.773213980801e-3 7.664931147693e-2 8.376236944056e-2 3.767704505679e-3 1.142210725260e-2 1.247751392398e-2 1.511663486237e-2 4.484684900388e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981638395202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200045742751e0 4.092167813916e-1 1.708959480775e0 1.115553407375e0 1.332702970586e0 -1.302158114899e-2 7.793014341419e-2 1.018422952589e-1 4.110372790938e-3 1.124151859914e-2 1.313165919496e-2 1.506595455513e-2 4.859649659447e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970536808809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188205675671e0 4.169473531231e-1 1.676273376545e0 1.116997430017e0 1.345947890971e0 -3.904556941810e-3 7.958098591826e-2 1.019777596865e-1 4.036967056249e-3 1.158427125886e-2 1.303636472515e-2 1.519581349063e-2 4.657477288601e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965701329131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176584100704e0 4.224789588769e-1 1.677227940438e0 1.113714819542e0 1.337179354791e0 -3.453241156756e-4 8.076862866573e-2 1.088995062772e-1 4.081373133309e-3 1.150249333346e-2 1.371656284641e-2 1.512628275965e-2 4.766631879015e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004556614921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238099849855e0 3.882742260699e-1 1.692989630334e0 1.150838837902e0 1.358134889487e0 -1.795556314197e-2 6.986270233533e-2 7.814602217815e-2 3.927630722105e-3 1.094596501985e-2 1.210230931177e-2 1.435920546401e-2 4.830909383820e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980199455283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203081901821e0 4.073407976948e-1 1.157079488606e0 1.127053555373e0 1.853694785779e0 1.586882029282e-1 7.989037875918e-2 -5.561218347698e-2 5.306223629160e-3 1.679817351180e-2 1.356362560502e-2 9.197102015229e-3 4.117403037061e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984183819881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208236441493e0 4.045757217946e-1 1.168779642203e0 1.131180649337e0 1.854066431559e0 1.537124099503e-1 7.613586839105e-2 -6.080694187234e-2 5.284040206637e-3 1.646669022479e-2 1.331529846520e-2 9.241424771719e-3 3.996143357493e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963835905125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173342930270e0 4.238503901626e-1 1.666834429711e0 1.126360499306e0 1.329037682464e0 3.498481189553e-3 8.100425747846e-2 1.103557088396e-1 4.270078012760e-3 1.162530066831e-2 1.366305138200e-2 1.513711523778e-2 4.855980403806e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.288331222634e-2" y3="-1.436045022293e-2" z3="2.701652978871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188172897717e0" y3="6.951759932368e-1" z3="-9.495278971761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152458116013e0" y3="2.141778750224e0" z3="-3.475621482546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.220777874142e-2" y3="2.891836222071e0" z3="5.700295594935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515030705072e0" y3="-4.128866825541e-3" z3="6.842109196680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270170264227e0" y3="6.828417090004e-1" z3="-2.285811707976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276980312481e0" y3="2.195399677738e0" z3="-1.506577566728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516431716099e0" y3="2.870545342067e0" z3="1.608387558220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950233708930e0" y3="1.761142929074e-2" z3="3.433055766839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709051063247e0" y3="7.210409271423e-1" z3="-1.045549510453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687218825800e0" y3="2.144128277215e0" z3="-8.749169188300e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906412545258e0" y3="2.892183113637e0" z3="-2.184492801362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377035681803e0" y3="-1.495464152430e-2" z3="-5.274962121579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180476121677e0" y3="6.879613209260e-1" z3="-1.324951810268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212073170506e0" y3="2.141733994837e0" z3="-3.632920179782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401792360067e0" y3="2.873015191184e0" z3="3.481047108994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883078234892e0" y3="-1.697624082643e-2" z3="1.032247651682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649244198043e0" y3="6.841560509339e-1" z3="-2.304422534010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661309699625e0" y3="2.188294049881e0" z3="-8.510260830387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864356932890e0" y3="2.852936007320e0" z3="3.784625138219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230372094225e1" y3="-1.060341971990e-2" z3="2.194636051794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106742868034e1" y3="7.019839180130e-1" z3="2.238703686701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525497667e1" y3="2.139023564696e0" z3="3.663115546330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227549399672e1" y3="2.861736735752e0" z3="4.071941355725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472016687822e1" y3="1.597162597923e-2" z3="-4.320808442278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351768521870e1" y3="6.941792986620e-1" z3="1.082835654623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347107228693e1" y3="2.151700377707e0" z3="-4.841733465728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474295528651e1" y3="2.903488730685e0" z3="-1.330648007171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724512969504e1" y3="-2.815401446999e-2" z3="-3.437327845832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593925537809e1" y3="7.383718136813e-1" z3="-4.065948562176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599506063236e1" y3="2.169153629448e0" z3="-1.536215591829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719449425297e1" y3="2.837502457774e0" z3="-8.003261602786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969589247910e1" y3="2.582734677055e-2" z3="8.019496946155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846884611637e1" y3="7.396678970163e-1" z3="-1.474348811618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842682612113e1" y3="2.116955131560e0" z3="-1.639358452874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966076824310e1" y3="2.880440328803e0" z3="-2.989156488754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.524506727338e-2" y3="4.244520594784e0" z3="3.289035719102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234113190183e0" y3="4.957445152674e0" z3="3.448363989387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230429697493e0" y3="6.384048878427e0" z3="5.097908841410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.821913348971e-4" y3="7.093528295737e0" z3="5.623237186495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497316338842e0" y3="4.273529736098e0" z3="3.792079799202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255748044149e0" y3="4.977073873733e0" z3="4.705983898513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244310194248e0" y3="6.376182334348e0" z3="5.429990439026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478035185817e0" y3="7.111227850200e0" z3="4.125252396262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935680813093e0" y3="4.284569191244e0" z3="1.954176268438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722092311819e0" y3="4.977800414877e0" z3="3.875602627250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732326488289e0" y3="6.401068353148e0" z3="3.409832940220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927998926185e0" y3="7.068364243980e0" z3="8.196798810031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387206704113e0" y3="4.237282863362e0" z3="2.526712317766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151452206926e0" y3="4.960143770172e0" z3="2.394461766662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165830042351e0" y3="6.380771672785e0" z3="1.694344548124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391195429752e0" y3="7.049954804303e0" z3="7.824536424758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844368430575e0" y3="4.254893049211e0" z3="5.479694302090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612923949107e0" y3="4.953959781073e0" z3="4.349796041050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609825071920e0" y3="6.359978390524e0" z3="3.098884305572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850555438616e0" y3="7.050207232038e0" z3="2.769803582557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229689705683e1" y3="4.256241476954e0" z3="5.500356641109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107203086482e1" y3="4.970263118014e0" z3="6.351837827796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105690924034e1" y3="6.391302816373e0" z3="5.059069715161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230514119304e1" y3="7.118269353901e0" z3="4.193011497440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475476008019e1" y3="4.306283601087e0" z3="2.588308121027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354509085582e1" y3="4.983901378490e0" z3="4.749118760623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354274751616e1" y3="6.397698413308e0" z3="4.961012684884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477066517552e1" y3="7.098906289813e0" z3="3.611864155985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721951153669e1" y3="4.268920341209e0" z3="6.481023711693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598553621767e1" y3="4.987942219172e0" z3="1.989705466888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597591106525e1" y3="6.387980576473e0" z3="2.440029266949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718641819044e1" y3="7.125900191641e0" z3="-6.595666538062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967850903483e1" y3="4.274010056686e0" z3="1.277596459626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843653356916e1" y3="4.938261403226e0" z3="1.436185634394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848449209488e1" y3="6.383191398084e0" z3="-2.002305168126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968812237321e1" y3="7.107921422263e0" z3="3.538643135106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.724448373032e-2" y3="8.492389282406e0" z3="4.052617923275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227489834952e0" y3="9.222524669323e0" z3="3.787719818891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228485272431e0" y3="1.065601288852e1" z3="2.545044151963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.122287855019e-2" y3="1.137636249070e1" z3="5.594540436262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454000921208e0" y3="8.474916587992e0" z3="2.075572660422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200048591856e0" y3="9.166418919414e0" z3="1.395580852190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219544359652e0" y3="1.063942502909e1" z3="-2.033099648343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491097347417e0" y3="1.135639476529e1" z3="-2.660780751190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900461644944e0" y3="8.458824226815e0" z3="-3.637693633850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632486498349e0" y3="9.205276199435e0" z3="-2.461447034544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687504708295e0" y3="1.065347447189e1" z3="-1.472089156966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914137818890e0" y3="1.133668584681e1" z3="1.381293077535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417316730528e0" y3="8.474947140446e0" z3="-2.420067297392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157894941476e0" y3="9.237034904459e0" z3="-3.950463270403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152548392577e0" y3="1.064662684900e1" z3="1.748731118870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362063694395e0" y3="1.131629654898e1" z3="1.893069136990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838451696200e0" y3="8.451589800387e0" z3="-1.488646262454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622111135502e0" y3="9.221264135506e0" z3="4.394999935430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613273651653e0" y3="1.059356244491e1" z3="1.308873998893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857834080714e0" y3="1.131187315869e1" z3="1.599644427234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232335405705e1" y3="8.451240412750e0" z3="5.322899807484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111111011643e1" y3="9.192625135464e0" z3="-2.827658428592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108182743421e1" y3="1.064224674886e1" z3="-2.232115233558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228464610204e1" y3="1.134593926552e1" z3="5.498611756158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479379255125e1" y3="8.495390968426e0" z3="9.466686672997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355589528504e1" y3="9.124558320241e0" z3="-2.539005699981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353568217251e1" y3="1.069078040608e1" z3="-2.912801855408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477333750356e1" y3="1.138037848480e1" z3="-1.447106022931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721359684781e1" y3="8.558177581708e0" z3="1.815770607988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598535991971e1" y3="9.236776983518e0" z3="7.717723590347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598803589380e1" y3="1.066550998174e1" z3="9.322786647131e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722391667024e1" y3="1.134073607863e1" z3="1.102127201812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966077267823e1" y3="8.514355192061e0" z3="3.797190097241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842461104173e1" y3="9.232020200754e0" z3="2.990921235818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842742833567e1" y3="1.065731249730e1" z3="2.840004095351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967141426659e1" y3="1.136516708321e1" z3="2.766424381802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.935340886733e-3" y3="1.275569968343e1" z3="-3.559331969530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207202896691e0" y3="1.349850349812e1" z3="1.092485783606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228430049463e0" y3="1.490602498889e1" z3="3.446331963840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.781008307467e-2" y3="1.563881847656e1" z3="-3.387431743064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493381289564e0" y3="1.275211645502e1" z3="6.559589479939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259499071727e0" y3="1.344574853799e1" z3="-2.946991892354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279659787582e0" y3="1.492385311624e1" z3="-3.658915373994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488916551669e0" y3="1.562650779148e1" z3="7.501117090408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911957964049e0" y3="1.274908281553e1" z3="3.102637043665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690052857686e0" y3="1.346427103146e1" z3="2.241039842473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681903971977e0" y3="1.490231257675e1" z3="2.429796814341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912273447069e0" y3="1.560157370851e1" z3="3.505957926670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372969433877e0" y3="1.273840418893e1" z3="3.517510602112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147746808315e0" y3="1.345455881124e1" z3="3.930036885154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151166832905e0" y3="1.487400643668e1" z3="3.797788144784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379392553333e0" y3="1.554940681959e1" z3="2.611842622172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847649318638e0" y3="1.272275270317e1" z3="2.462915323173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600920508850e0" y3="1.344237008759e1" z3="3.047244626870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583721972847e0" y3="1.484671705430e1" z3="2.178008626607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805575261546e0" y3="1.557326047139e1" z3="-1.624983496685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229327077238e1" y3="1.273853332747e1" z3="2.700883474210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106506545222e1" y3="1.341533328838e1" z3="2.400089673956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109210076055e1" y3="1.483017529384e1" z3="-9.948204123993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233473937513e1" y3="1.556535839721e1" z3="4.393275473194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472757093981e1" y3="1.277675871073e1" z3="1.748100142514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352595301127e1" y3="1.346657460397e1" z3="2.768389033981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352166090830e1" y3="1.490280433758e1" z3="2.361030934166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477015745847e1" y3="1.563448944923e1" z3="3.119836648693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725124561303e1" y3="1.278307873166e1" z3="-8.775057528085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596134282465e1" y3="1.353049147094e1" z3="-2.078830864971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599510060436e1" y3="1.494551553987e1" z3="3.260995307737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721876712016e1" y3="1.562581056532e1" z3="3.839203977624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968130870133e1" y3="1.278834101497e1" z3="2.363191345337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847635061170e1" y3="1.351006356503e1" z3="2.133866183672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846175718502e1" y3="1.490604728742e1" z3="3.040133313552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969054172937e1" y3="1.561559963605e1" z3="2.510487223994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.040806511082e-3" y3="1.710194147912e1" z3="-1.153729501546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231161579409e0" y3="1.777010864845e1" z3="2.918894468885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216691333338e0" y3="1.918256655719e1" z3="3.177415413154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.070739803427e-2" y3="1.987560702140e1" z3="2.251505995126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472640475167e0" y3="1.702833261834e1" z3="2.310271705155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265758288838e0" y3="1.777095913927e1" z3="1.589785897715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263313966762e0" y3="1.915411627138e1" z3="2.529564365010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503862088071e0" y3="1.986803787052e1" z3="2.646108146243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901675303021e0" y3="1.700455509861e1" z3="3.212202777436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703161688973e0" y3="1.773167878397e1" z3="3.616981750733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717632662635e0" y3="1.916039761106e1" z3="3.152931738806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945582564610e0" y3="1.987800637149e1" z3="2.067915433323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398572777530e0" y3="1.697629881196e1" z3="-8.016185055632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120785552404e0" y3="1.772856894129e1" z3="-9.476431345449e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162479347447e0" y3="1.917588808788e1" z3="1.660655712204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383042590886e0" y3="1.985247491188e1" z3="9.602061325537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849022723480e0" y3="1.703248172569e1" z3="1.167159488931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641822122543e0" y3="1.773368564309e1" z3="7.658095035840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629961968769e0" y3="1.913208451816e1" z3="9.494476117872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861615179358e0" y3="1.983338445704e1" z3="1.202146493151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230516376514e1" y3="1.698517938245e1" z3="-2.831130705342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106101654712e1" y3="1.771873378153e1" z3="-4.664444464897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108306675271e1" y3="1.912093097287e1" z3="7.525270966645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231407209884e1" y3="1.984810483094e1" z3="1.099651377451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196991476e1" y3="1.703140349970e1" z3="2.303851534786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358831000729e1" y3="1.774063682547e1" z3="-1.832314294883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354535669284e1" y3="1.917926712073e1" z3="3.817518287276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475732196823e1" y3="1.987602266273e1" z3="3.478215083909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722509358137e1" y3="1.704422477856e1" z3="4.394741933155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599950629710e1" y3="1.774753045093e1" z3="3.256806361593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600595682327e1" y3="1.916242173969e1" z3="1.256787197432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721612586823e1" y3="1.984298046929e1" z3="7.850583227752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968602613757e1" y3="1.705222689120e1" z3="3.514064092994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845332620668e1" y3="1.775983801616e1" z3="4.325061383072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844564346684e1" y3="1.917099191194e1" z3="2.987402633949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967338504714e1" y3="1.989146745703e1" z3="2.357902606847e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.277374411462e-1" y3="1.653222787060e1" z3="-1.471624053315e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677317606980e0" y3="1.729763357388e1" z3="-1.302743931905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304748259655e1" y3="1.734185084733e1" z3="-1.485309113066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391396035091e0" y3="1.413843134422e1" z3="-1.579460656083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042086052412e1" y3="1.510289042109e1" z3="-1.390605944042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659541472358e1" y3="1.323918978277e1" z3="-1.306465042759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.150542378921e0" y3="9.762788611112e0" z3="-1.354536551637e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905188300429e0" y3="8.872896854191e0" z3="-1.577000947406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351857573820e1" y3="9.886435282937e0" z3="-1.479923173292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.107344625618e0" y3="8.734771908005e0" z3="-1.547419685932e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043494076724e1" y3="8.709891293637e0" z3="-1.475431066182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788216423601e1" y3="6.769384781033e0" z3="-1.294038482020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765907432962e0" y3="2.624132037303e0" z3="-1.569024476596e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.515130092168e0" y3="2.635005533688e0" z3="-1.523154394354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394146545384e1" y3="2.630164687051e0" z3="-1.348323348522e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.286584941428e0" y3="1.482337977359e0" z3="-1.433614350281e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768807490819e0" y3="1.525316081531e0" z3="-1.399141402344e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658229085924e1" y3="2.469157983669e-1" z3="-1.606774457377e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0129,-.0144,.027;-1.1882,.6952,-.095;-1.1525,2.1418,-.3476;.0322,2.8918,.057;2.515,-.0041,.0684;1.2702,.6828,-.2286;1.277,2.1954,-.1507;2.5164,2.8705,.1608;4.9502,.0176,.0343;3.7091,.721,-.0105;3.6872,2.1441,-.0087;4.9064,2.8922,-.2184;7.377,-.015,-.0527;6.1805,.688,-.1325;6.2121,2.1417,-.3633;7.4018,2.873,.0348;9.8831,-.017,.1032;8.6492,.6842,-.2304;8.6613,2.1883,-.0851;9.8644,2.8529,.3785;12.3037,-.0106,.2195;11.0674,.702,.2239;11.0653,2.139,.3663;12.2755,2.8617,.4072;14.7202,.016,-.0432;13.5177,.6942,.1083;13.4711,2.1517,-.0484;14.743,2.9035,-.1331;17.2451,-.0282,-.3437;15.9393,.7384,-.4066;15.9951,2.1692,-.1536;17.1945,2.8375,-.08;19.6959,.0258,.008;18.4688,.7397,-.1474;18.4268,2.117,-.1639;19.6608,2.8804,-.2989;.0152,4.2445,.3289;-1.2341,4.9574,.3448;-1.2304,6.384,.5098;-.0007,7.0935,.5623;2.4973,4.2735,.3792;1.2557,4.9771,.4706;1.2443,6.3762,.543;2.478,7.1112,.4125;4.9357,4.2846,.1954;3.7221,4.9778,.3876;3.7323,6.4011,.341;4.928,7.0684,.082;7.3872,4.2373,.2527;6.1515,4.9601,.2394;6.1658,6.3808,.1694;7.3912,7.05,.0782;9.8444,4.2549,.548;8.6129,4.954,.435;8.6098,6.36,.3099;9.8506,7.0502,.277;12.2969,4.2562,.55;11.072,4.9703,.6352;11.0569,6.3913,.5059;12.3051,7.1183,.4193;14.7548,4.3063,.2588;13.5451,4.9839,.4749;13.5427,6.3977,.4961;14.7707,7.0989,.3612;17.2195,4.2689,.0648;15.9855,4.9879,.199;15.9759,6.388,.244;17.1864,7.1259,-.066;19.6785,4.274,.1278;18.4365,4.9383,.1436;18.4845,6.3832,-.02;19.6881,7.1079,.3539;-.0272,8.4924,.4053;-1.2275,9.2225,.3788;-1.2285,10.656,.2545;-.0212,11.3764,.0559;2.454,8.4749,.2076;1.2,9.1664,.014;1.2195,10.6394,-.2033;2.4911,11.3564,-.0027;4.9005,8.4588,-.3638;3.6325,9.2053,-.2461;3.6875,10.6535,-.0147;4.9141,11.3367,.1381;7.4173,8.4749,-.242;6.1579,9.237,-.395;6.1525,10.6466,.0175;7.3621,11.3163,.1893;9.8385,8.4516,-.1489;8.6221,9.2213,.0439;8.6133,10.5936,.1309;9.8578,11.3119,.16;12.3234,8.4512,.0532;11.1111,9.1926,-.2828;11.0818,10.6422,-.0223;12.2846,11.3459,.055;14.7938,8.4954,.0947;13.5559,9.1246,-.2539;13.5357,10.6908,-.2913;14.7733,11.3804,-.0145;17.2136,8.5582,.1816;15.9854,9.2368,.0772;15.988,10.6655,.0093;17.2239,11.3407,.1102;19.6608,8.5144,.3797;18.4246,9.232,.2991;18.4274,10.6573,.284;19.6714,11.3652,.2766;-.0079,12.7557,-.0356;-1.2072,13.4985,.1092;-1.2284,14.906,.0345;-.0178,15.6388,-.3387;2.4934,12.7521,.0656;1.2595,13.4457,-.2947;1.2797,14.9239,-.3659;2.4889,15.6265,.075;4.912,12.7491,.3103;3.6901,13.4643,.2241;3.6819,14.9023,.243;4.9123,15.6016,.3506;7.373,12.7384,.3518;6.1477,13.4546,.393;6.1512,14.874,.3798;7.3794,15.5494,.2612;9.8476,12.7228,.2463;8.6009,13.4424,.3047;8.5837,14.8467,.2178;9.8056,15.5733,-.1625;12.2933,12.7385,.2701;11.0651,13.4153,.24;11.0921,14.8302,-.0995;12.3347,15.5654,.0439;14.7276,12.7768,.1748;13.526,13.4666,.2768;13.5217,14.9028,.2361;14.7702,15.6345,.312;17.2512,12.7831,-.0878;15.9613,13.5305,-.0208;15.9951,14.9455,.3261;17.2188,15.6258,.3839;19.6813,12.7883,.2363;18.4764,13.5101,.2134;18.4618,14.906,.304;19.6905,15.6156,.251;-.001,17.1019,-.1154;-1.2312,17.7701,.2919;-1.2167,19.1826,.3177;.0207,19.8756,.2252;2.4726,17.0283,.231;1.2658,17.771,.159;1.2633,19.1541,.253;2.5039,19.868,.2646;4.9017,17.0046,.3212;3.7032,17.7317,.3617;3.7176,19.1604,.3153;4.9456,19.878,.2068;7.3986,16.9763,-.0802;6.1208,17.7286,-.0095;6.1625,19.1759,.1661;7.383,19.8525,.096;9.849,17.0325,.0117;8.6418,17.7337,.0766;8.63,19.1321,.0949;9.8616,19.8334,.1202;12.3052,16.9852,-.2831;11.061,17.7187,-.0466;11.0831,19.1209,.0753;12.3141,19.8481,.11;14.792,17.0314,.2304;13.5883,17.7406,-.1832;13.5454,19.1793,.0382;14.7573,19.876,.0348;17.2251,17.0442,.4395;15.9995,17.7475,.3257;16.006,19.1624,.1257;17.2161,19.843,.0785;19.686,17.0522,.3514;18.4533,17.7598,.4325;18.4456,19.171,.2987;19.6734,19.8915,.2358;-.1277,16.5322,-1.4716;6.6773,17.2976,-1.3027;13.0475,17.3419,-1.4853;1.3914,14.1384,-1.5795;10.4209,15.1029,-1.3906;16.5954,13.2392,-1.3065;1.1505,9.7628,-1.3545;6.9052,8.8729,-1.577;13.5186,9.8864,-1.4799;4.1073,8.7348,-1.5474;10.4349,8.7099,-1.4754;17.8822,6.7694,-1.294;-1.7659,2.6241,-1.569;5.5151,2.635,-1.5232;13.9415,2.6302,-1.3483;1.2866,1.4823,-1.4336;8.7688,1.5253,-1.3991;16.5823,.2469,-1.6068;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="150">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.288331222634e-2" y3="-1.436045022293e-2" z3="2.701652978871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188172897717e0" y3="6.951759932368e-1" z3="-9.495278971761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152458116013e0" y3="2.141778750224e0" z3="-3.475621482546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.220777874142e-2" y3="2.891836222071e0" z3="5.700295594935e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515030705072e0" y3="-4.128866825541e-3" z3="6.842109196680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270170264227e0" y3="6.828417090004e-1" z3="-2.285811707976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276980312481e0" y3="2.195399677738e0" z3="-1.506577566728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516431716099e0" y3="2.870545342067e0" z3="1.608387558220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950233708930e0" y3="1.761142929074e-2" z3="3.433055766839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709051063247e0" y3="7.210409271423e-1" z3="-1.045549510453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687218825800e0" y3="2.144128277215e0" z3="-8.749169188300e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906412545258e0" y3="2.892183113637e0" z3="-2.184492801362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377035681803e0" y3="-1.495464152430e-2" z3="-5.274962121579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180476121677e0" y3="6.879613209260e-1" z3="-1.324951810268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212073170506e0" y3="2.141733994837e0" z3="-3.632920179782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401792360067e0" y3="2.873015191184e0" z3="3.481047108994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883078234892e0" y3="-1.697624082643e-2" z3="1.032247651682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649244198043e0" y3="6.841560509339e-1" z3="-2.304422534010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661309699625e0" y3="2.188294049881e0" z3="-8.510260830387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864356932890e0" y3="2.852936007320e0" z3="3.784625138219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230372094225e1" y3="-1.060341971990e-2" z3="2.194636051794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106742868034e1" y3="7.019839180130e-1" z3="2.238703686701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525497667e1" y3="2.139023564696e0" z3="3.663115546330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227549399672e1" y3="2.861736735752e0" z3="4.071941355725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472016687822e1" y3="1.597162597923e-2" z3="-4.320808442278e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351768521870e1" y3="6.941792986620e-1" z3="1.082835654623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347107228693e1" y3="2.151700377707e0" z3="-4.841733465728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474295528651e1" y3="2.903488730685e0" z3="-1.330648007171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724512969504e1" y3="-2.815401446999e-2" z3="-3.437327845832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593925537809e1" y3="7.383718136813e-1" z3="-4.065948562176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599506063236e1" y3="2.169153629448e0" z3="-1.536215591829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719449425297e1" y3="2.837502457774e0" z3="-8.003261602786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969589247910e1" y3="2.582734677055e-2" z3="8.019496946155e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846884611637e1" y3="7.396678970163e-1" z3="-1.474348811618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842682612113e1" y3="2.116955131560e0" z3="-1.639358452874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966076824310e1" y3="2.880440328803e0" z3="-2.989156488754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.524506727338e-2" y3="4.244520594784e0" z3="3.289035719102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234113190183e0" y3="4.957445152674e0" z3="3.448363989387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230429697493e0" y3="6.384048878427e0" z3="5.097908841410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.821913348971e-4" y3="7.093528295737e0" z3="5.623237186495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497316338842e0" y3="4.273529736098e0" z3="3.792079799202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255748044149e0" y3="4.977073873733e0" z3="4.705983898513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244310194248e0" y3="6.376182334348e0" z3="5.429990439026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478035185817e0" y3="7.111227850200e0" z3="4.125252396262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935680813093e0" y3="4.284569191244e0" z3="1.954176268438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722092311819e0" y3="4.977800414877e0" z3="3.875602627250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732326488289e0" y3="6.401068353148e0" z3="3.409832940220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927998926185e0" y3="7.068364243980e0" z3="8.196798810031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387206704113e0" y3="4.237282863362e0" z3="2.526712317766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151452206926e0" y3="4.960143770172e0" z3="2.394461766662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165830042351e0" y3="6.380771672785e0" z3="1.694344548124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391195429752e0" y3="7.049954804303e0" z3="7.824536424758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844368430575e0" y3="4.254893049211e0" z3="5.479694302090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612923949107e0" y3="4.953959781073e0" z3="4.349796041050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609825071920e0" y3="6.359978390524e0" z3="3.098884305572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850555438616e0" y3="7.050207232038e0" z3="2.769803582557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229689705683e1" y3="4.256241476954e0" z3="5.500356641109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107203086482e1" y3="4.970263118014e0" z3="6.351837827796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105690924034e1" y3="6.391302816373e0" z3="5.059069715161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230514119304e1" y3="7.118269353901e0" z3="4.193011497440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475476008019e1" y3="4.306283601087e0" z3="2.588308121027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354509085582e1" y3="4.983901378490e0" z3="4.749118760623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354274751616e1" y3="6.397698413308e0" z3="4.961012684884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477066517552e1" y3="7.098906289813e0" z3="3.611864155985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721951153669e1" y3="4.268920341209e0" z3="6.481023711693e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598553621767e1" y3="4.987942219172e0" z3="1.989705466888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597591106525e1" y3="6.387980576473e0" z3="2.440029266949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718641819044e1" y3="7.125900191641e0" z3="-6.595666538062e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967850903483e1" y3="4.274010056686e0" z3="1.277596459626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843653356916e1" y3="4.938261403226e0" z3="1.436185634394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848449209488e1" y3="6.383191398084e0" z3="-2.002305168126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968812237321e1" y3="7.107921422263e0" z3="3.538643135106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.724448373032e-2" y3="8.492389282406e0" z3="4.052617923275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227489834952e0" y3="9.222524669323e0" z3="3.787719818891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228485272431e0" y3="1.065601288852e1" z3="2.545044151963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.122287855019e-2" y3="1.137636249070e1" z3="5.594540436262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454000921208e0" y3="8.474916587992e0" z3="2.075572660422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200048591856e0" y3="9.166418919414e0" z3="1.395580852190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219544359652e0" y3="1.063942502909e1" z3="-2.033099648343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491097347417e0" y3="1.135639476529e1" z3="-2.660780751190e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900461644944e0" y3="8.458824226815e0" z3="-3.637693633850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632486498349e0" y3="9.205276199435e0" z3="-2.461447034544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687504708295e0" y3="1.065347447189e1" z3="-1.472089156966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914137818890e0" y3="1.133668584681e1" z3="1.381293077535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417316730528e0" y3="8.474947140446e0" z3="-2.420067297392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157894941476e0" y3="9.237034904459e0" z3="-3.950463270403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152548392577e0" y3="1.064662684900e1" z3="1.748731118870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362063694395e0" y3="1.131629654898e1" z3="1.893069136990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838451696200e0" y3="8.451589800387e0" z3="-1.488646262454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622111135502e0" y3="9.221264135506e0" z3="4.394999935430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613273651653e0" y3="1.059356244491e1" z3="1.308873998893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857834080714e0" y3="1.131187315869e1" z3="1.599644427234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232335405705e1" y3="8.451240412750e0" z3="5.322899807484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111111011643e1" y3="9.192625135464e0" z3="-2.827658428592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108182743421e1" y3="1.064224674886e1" z3="-2.232115233558e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228464610204e1" y3="1.134593926552e1" z3="5.498611756158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479379255125e1" y3="8.495390968426e0" z3="9.466686672997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355589528504e1" y3="9.124558320241e0" z3="-2.539005699981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353568217251e1" y3="1.069078040608e1" z3="-2.912801855408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477333750356e1" y3="1.138037848480e1" z3="-1.447106022931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721359684781e1" y3="8.558177581708e0" z3="1.815770607988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598535991971e1" y3="9.236776983518e0" z3="7.717723590347e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598803589380e1" y3="1.066550998174e1" z3="9.322786647131e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722391667024e1" y3="1.134073607863e1" z3="1.102127201812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966077267823e1" y3="8.514355192061e0" z3="3.797190097241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842461104173e1" y3="9.232020200754e0" z3="2.990921235818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842742833567e1" y3="1.065731249730e1" z3="2.840004095351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967141426659e1" y3="1.136516708321e1" z3="2.766424381802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.935340886733e-3" y3="1.275569968343e1" z3="-3.559331969530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207202896691e0" y3="1.349850349812e1" z3="1.092485783606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228430049463e0" y3="1.490602498889e1" z3="3.446331963840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.781008307467e-2" y3="1.563881847656e1" z3="-3.387431743064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493381289564e0" y3="1.275211645502e1" z3="6.559589479939e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259499071727e0" y3="1.344574853799e1" z3="-2.946991892354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279659787582e0" y3="1.492385311624e1" z3="-3.658915373994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488916551669e0" y3="1.562650779148e1" z3="7.501117090408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911957964049e0" y3="1.274908281553e1" z3="3.102637043665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690052857686e0" y3="1.346427103146e1" z3="2.241039842473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681903971977e0" y3="1.490231257675e1" z3="2.429796814341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912273447069e0" y3="1.560157370851e1" z3="3.505957926670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372969433877e0" y3="1.273840418893e1" z3="3.517510602112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147746808315e0" y3="1.345455881124e1" z3="3.930036885154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151166832905e0" y3="1.487400643668e1" z3="3.797788144784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379392553333e0" y3="1.554940681959e1" z3="2.611842622172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847649318638e0" y3="1.272275270317e1" z3="2.462915323173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600920508850e0" y3="1.344237008759e1" z3="3.047244626870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583721972847e0" y3="1.484671705430e1" z3="2.178008626607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805575261546e0" y3="1.557326047139e1" z3="-1.624983496685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229327077238e1" y3="1.273853332747e1" z3="2.700883474210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106506545222e1" y3="1.341533328838e1" z3="2.400089673956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109210076055e1" y3="1.483017529384e1" z3="-9.948204123993e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233473937513e1" y3="1.556535839721e1" z3="4.393275473194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472757093981e1" y3="1.277675871073e1" z3="1.748100142514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352595301127e1" y3="1.346657460397e1" z3="2.768389033981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352166090830e1" y3="1.490280433758e1" z3="2.361030934166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477015745847e1" y3="1.563448944923e1" z3="3.119836648693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725124561303e1" y3="1.278307873166e1" z3="-8.775057528085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596134282465e1" y3="1.353049147094e1" z3="-2.078830864971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599510060436e1" y3="1.494551553987e1" z3="3.260995307737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721876712016e1" y3="1.562581056532e1" z3="3.839203977624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968130870133e1" y3="1.278834101497e1" z3="2.363191345337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847635061170e1" y3="1.351006356503e1" z3="2.133866183672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846175718502e1" y3="1.490604728742e1" z3="3.040133313552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969054172937e1" y3="1.561559963605e1" z3="2.510487223994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.040806511082e-3" y3="1.710194147912e1" z3="-1.153729501546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231161579409e0" y3="1.777010864845e1" z3="2.918894468885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216691333338e0" y3="1.918256655719e1" z3="3.177415413154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.070739803427e-2" y3="1.987560702140e1" z3="2.251505995126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472640475167e0" y3="1.702833261834e1" z3="2.310271705155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265758288838e0" y3="1.777095913927e1" z3="1.589785897715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263313966762e0" y3="1.915411627138e1" z3="2.529564365010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503862088071e0" y3="1.986803787052e1" z3="2.646108146243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901675303021e0" y3="1.700455509861e1" z3="3.212202777436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703161688973e0" y3="1.773167878397e1" z3="3.616981750733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717632662635e0" y3="1.916039761106e1" z3="3.152931738806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945582564610e0" y3="1.987800637149e1" z3="2.067915433323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398572777530e0" y3="1.697629881196e1" z3="-8.016185055632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120785552404e0" y3="1.772856894129e1" z3="-9.476431345449e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162479347447e0" y3="1.917588808788e1" z3="1.660655712204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383042590886e0" y3="1.985247491188e1" z3="9.602061325537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849022723480e0" y3="1.703248172569e1" z3="1.167159488931e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641822122543e0" y3="1.773368564309e1" z3="7.658095035840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629961968769e0" y3="1.913208451816e1" z3="9.494476117872e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861615179358e0" y3="1.983338445704e1" z3="1.202146493151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230516376514e1" y3="1.698517938245e1" z3="-2.831130705342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106101654712e1" y3="1.771873378153e1" z3="-4.664444464897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108306675271e1" y3="1.912093097287e1" z3="7.525270966645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231407209884e1" y3="1.984810483094e1" z3="1.099651377451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196991476e1" y3="1.703140349970e1" z3="2.303851534786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358831000729e1" y3="1.774063682547e1" z3="-1.832314294883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354535669284e1" y3="1.917926712073e1" z3="3.817518287276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475732196823e1" y3="1.987602266273e1" z3="3.478215083909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722509358137e1" y3="1.704422477856e1" z3="4.394741933155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599950629710e1" y3="1.774753045093e1" z3="3.256806361593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600595682327e1" y3="1.916242173969e1" z3="1.256787197432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721612586823e1" y3="1.984298046929e1" z3="7.850583227752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968602613757e1" y3="1.705222689120e1" z3="3.514064092994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845332620668e1" y3="1.775983801616e1" z3="4.325061383072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844564346684e1" y3="1.917099191194e1" z3="2.987402633949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967338504714e1" y3="1.989146745703e1" z3="2.357902606847e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.277374411462e-1" y3="1.653222787060e1" z3="-1.471624053315e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677317606980e0" y3="1.729763357388e1" z3="-1.302743931905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304748259655e1" y3="1.734185084733e1" z3="-1.485309113066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391396035091e0" y3="1.413843134422e1" z3="-1.579460656083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042086052412e1" y3="1.510289042109e1" z3="-1.390605944042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659541472358e1" y3="1.323918978277e1" z3="-1.306465042759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.150542378921e0" y3="9.762788611112e0" z3="-1.354536551637e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905188300429e0" y3="8.872896854191e0" z3="-1.577000947406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351857573820e1" y3="9.886435282937e0" z3="-1.479923173292e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.107344625618e0" y3="8.734771908005e0" z3="-1.547419685932e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043494076724e1" y3="8.709891293637e0" z3="-1.475431066182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788216423601e1" y3="6.769384781033e0" z3="-1.294038482020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765907432962e0" y3="2.624132037303e0" z3="-1.569024476596e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.515130092168e0" y3="2.635005533688e0" z3="-1.523154394354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394146545384e1" y3="2.630164687051e0" z3="-1.348323348522e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.286584941428e0" y3="1.482337977359e0" z3="-1.433614350281e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768807490819e0" y3="1.525316081531e0" z3="-1.399141402344e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658229085924e1" y3="2.469157983669e-1" z3="-1.606774457377e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0129,-.0144,.027;-1.1882,.6952,-.095;-1.1525,2.1418,-.3476;.0322,2.8918,.057;2.515,-.0041,.0684;1.2702,.6828,-.2286;1.277,2.1954,-.1507;2.5164,2.8705,.1608;4.9502,.0176,.0343;3.7091,.721,-.0105;3.6872,2.1441,-.0087;4.9064,2.8922,-.2184;7.377,-.015,-.0527;6.1805,.688,-.1325;6.2121,2.1417,-.3633;7.4018,2.873,.0348;9.8831,-.017,.1032;8.6492,.6842,-.2304;8.6613,2.1883,-.0851;9.8644,2.8529,.3785;12.3037,-.0106,.2195;11.0674,.702,.2239;11.0653,2.139,.3663;12.2755,2.8617,.4072;14.7202,.016,-.0432;13.5177,.6942,.1083;13.4711,2.1517,-.0484;14.743,2.9035,-.1331;17.2451,-.0282,-.3437;15.9393,.7384,-.4066;15.9951,2.1692,-.1536;17.1945,2.8375,-.08;19.6959,.0258,.008;18.4688,.7397,-.1474;18.4268,2.117,-.1639;19.6608,2.8804,-.2989;.0152,4.2445,.3289;-1.2341,4.9574,.3448;-1.2304,6.384,.5098;-.0007,7.0935,.5623;2.4973,4.2735,.3792;1.2557,4.9771,.4706;1.2443,6.3762,.543;2.478,7.1112,.4125;4.9357,4.2846,.1954;3.7221,4.9778,.3876;3.7323,6.4011,.341;4.928,7.0684,.082;7.3872,4.2373,.2527;6.1515,4.9601,.2394;6.1658,6.3808,.1694;7.3912,7.05,.0782;9.8444,4.2549,.548;8.6129,4.954,.435;8.6098,6.36,.3099;9.8506,7.0502,.277;12.2969,4.2562,.55;11.072,4.9703,.6352;11.0569,6.3913,.5059;12.3051,7.1183,.4193;14.7548,4.3063,.2588;13.5451,4.9839,.4749;13.5427,6.3977,.4961;14.7707,7.0989,.3612;17.2195,4.2689,.0648;15.9855,4.9879,.199;15.9759,6.388,.244;17.1864,7.1259,-.066;19.6785,4.274,.1278;18.4365,4.9383,.1436;18.4845,6.3832,-.02;19.6881,7.1079,.3539;-.0272,8.4924,.4053;-1.2275,9.2225,.3788;-1.2285,10.656,.2545;-.0212,11.3764,.0559;2.454,8.4749,.2076;1.2,9.1664,.014;1.2195,10.6394,-.2033;2.4911,11.3564,-.0027;4.9005,8.4588,-.3638;3.6325,9.2053,-.2461;3.6875,10.6535,-.0147;4.9141,11.3367,.1381;7.4173,8.4749,-.242;6.1579,9.237,-.395;6.1525,10.6466,.0175;7.3621,11.3163,.1893;9.8385,8.4516,-.1489;8.6221,9.2213,.0439;8.6133,10.5936,.1309;9.8578,11.3119,.16;12.3234,8.4512,.0532;11.1111,9.1926,-.2828;11.0818,10.6422,-.0223;12.2846,11.3459,.055;14.7938,8.4954,.0947;13.5559,9.1246,-.2539;13.5357,10.6908,-.2913;14.7733,11.3804,-.0145;17.2136,8.5582,.1816;15.9854,9.2368,.0772;15.988,10.6655,.0093;17.2239,11.3407,.1102;19.6608,8.5144,.3797;18.4246,9.232,.2991;18.4274,10.6573,.284;19.6714,11.3652,.2766;-.0079,12.7557,-.0356;-1.2072,13.4985,.1092;-1.2284,14.906,.0345;-.0178,15.6388,-.3387;2.4934,12.7521,.0656;1.2595,13.4457,-.2947;1.2797,14.9239,-.3659;2.4889,15.6265,.075;4.912,12.7491,.3103;3.6901,13.4643,.2241;3.6819,14.9023,.243;4.9123,15.6016,.3506;7.373,12.7384,.3518;6.1477,13.4546,.393;6.1512,14.874,.3798;7.3794,15.5494,.2612;9.8476,12.7228,.2463;8.6009,13.4424,.3047;8.5837,14.8467,.2178;9.8056,15.5733,-.1625;12.2933,12.7385,.2701;11.0651,13.4153,.24;11.0921,14.8302,-.0995;12.3347,15.5654,.0439;14.7276,12.7768,.1748;13.526,13.4666,.2768;13.5217,14.9028,.2361;14.7702,15.6345,.312;17.2512,12.7831,-.0878;15.9613,13.5305,-.0208;15.9951,14.9455,.3261;17.2188,15.6258,.3839;19.6813,12.7883,.2363;18.4764,13.5101,.2134;18.4618,14.906,.304;19.6905,15.6156,.251;-.001,17.1019,-.1154;-1.2312,17.7701,.2919;-1.2167,19.1826,.3177;.0207,19.8756,.2252;2.4726,17.0283,.231;1.2658,17.771,.159;1.2633,19.1541,.253;2.5039,19.868,.2646;4.9017,17.0046,.3212;3.7032,17.7317,.3617;3.7176,19.1604,.3153;4.9456,19.878,.2068;7.3986,16.9763,-.0802;6.1208,17.7286,-.0095;6.1625,19.1759,.1661;7.383,19.8525,.096;9.849,17.0325,.0117;8.6418,17.7337,.0766;8.63,19.1321,.0949;9.8616,19.8334,.1202;12.3052,16.9852,-.2831;11.061,17.7187,-.0466;11.0831,19.1209,.0753;12.3141,19.8481,.11;14.792,17.0314,.2304;13.5883,17.7406,-.1832;13.5454,19.1793,.0382;14.7573,19.876,.0348;17.2251,17.0442,.4395;15.9995,17.7475,.3257;16.006,19.1624,.1257;17.2161,19.843,.0785;19.686,17.0522,.3514;18.4533,17.7598,.4325;18.4456,19.171,.2987;19.6734,19.8915,.2358;-.1277,16.5322,-1.4716;6.6773,17.2976,-1.3027;13.0475,17.3419,-1.4853;1.3914,14.1384,-1.5795;10.4209,15.1029,-1.3906;16.5954,13.2392,-1.3065;1.1505,9.7628,-1.3545;6.9052,8.8729,-1.577;13.5186,9.8864,-1.4799;4.1073,8.7348,-1.5474;10.4349,8.7099,-1.4754;17.8822,6.7694,-1.294;-1.7659,2.6241,-1.569;5.5151,2.635,-1.5232;13.9415,2.6302,-1.3483;1.2866,1.4823,-1.4336;8.7688,1.5253,-1.3991;16.5823,.2469,-1.6068;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130806</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5996380</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270337</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8659836</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5681660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0531647</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6061307</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5978630</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301041</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6059224</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5990293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293354</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6067269</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5995435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302547</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6057518</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6013566</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300938</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6057569</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6023577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6057155</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6029897</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298795</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6056658</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6042454</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299255</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6057694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6048926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299311</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.605095</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.701653201400e-2 7.047258223576e-3 -1.433830489610e-3 -8.159119848187e-3 -5.855756933297e-3 1.031076678346e-2 -1.462296037712e-2 1.129140657323e-2 -2.147439740156e-2 3.100062400112e-2 -2.271138794261e-2 -3.050148731448e-2 -1.734994319811e-3 -4.693283855482e-4 -5.494207413880e-3 2.140906174374e-2 -1.180535741498e-2 -7.426015307170e-3 4.410496007054e-3 -1.533011111363e-2 -7.732180523356e-3 2.950698423517e-2 -4.431320973776e-3 -9.693150393362e-5 4.936018204547e-2 -1.257026218845e-2 -1.631608926860e-2 6.061697038693e-3 1.168157594417e-2 -1.098430396309e-2 -2.161208863424e-2 2.708699960681e-2 -2.368037045753e-3 1.547779343117e-2 -1.717710326788e-2 -7.417475602659e-4 3.575881374431e-2 -1.214868825914e-2 1.256041839977e-2 -1.649505886233e-2 5.417783237909e-2 1.845044609691e-2 -1.446693081677e-2 -2.560492271087e-2 2.319102542446e-2 -5.848975926814e-3 -4.437393152575e-3 -1.187964085989e-2 -1.947230703080e-2 1.509206279228e-2 
1.482569570854e-2 2.217505505170e-2 2.634458410790e-2 3.649250331737e-2 -8.383529182447e-3 -2.112963622319e-2 1.171459105028e-2 1.112472503707e-2 -1.981633327185e-3 -1.547420386186e-2 5.688494247236e-3 3.654397657603e-3 -1.414193035840e-2 -1.669172662862e-2 -3.470798264197e-2 1.435435506614e-2 2.550924755142e-3 4.504186214104e-3 -3.313371988359e-3 3.231448394757e-2 1.618089556772e-2 -1.679380111605e-2 9.120281727040e-3 -6.463137202616e-3 -1.264812523851e-2 2.442265814283e-3 -1.165097207396e-2 2.476142255049e-3 6.299882742360e-4 -3.232197202743e-2 -1.160024389050e-2 1.633325585299e-2 1.573344948711e-2 -1.423870774218e-3 -9.797822601906e-3 -1.343985381186e-2 1.095274563775e-3 -2.633211386958e-2 2.207414429613e-2 -5.924701328121e-3 -2.140908783563e-2 -2.822994645615e-4 2.726940638193e-2 -2.964372203749e-2 -1.525369423844e-2 6.673653664076e-3 -8.642960739561e-3 -2.845280253990e-2 -1.424938290980e-2 1.550527638167e-2 2.455473752653e-2 1.502444597981e-3 1.285911465354e-2 1.485931110511e-2 5.101627292383e-3 
4.014959532419e-3 -1.619600349518e-2 -5.803110505126e-3 -1.277943051284e-2 3.811430999980e-2 -5.107432814702e-3 -3.344059594190e-2 2.954167792266e-3 1.310586809270e-2 -7.275247417130e-3 -1.947851284415e-2 1.224248919267e-2 -1.531681707612e-3 2.380784919599e-2 -3.433243501689e-2 -2.980901979922e-2 -2.627235994818e-3 -1.142938996223e-2 1.599351975281e-2 1.849481803907e-3 -1.252241814738e-2 3.535452949983e-3 -2.488858821509e-2 -1.212216783114e-2 -4.331298484953e-3 -1.238289816762e-2 -1.974428054424e-2 -5.597695147947e-4 1.915851000920e-2 2.190057662400e-3 9.277134906660e-3 1.135699223370e-2 -1.816901145043e-2 -1.735886209033e-2 8.169409160892e-4 1.898933800380e-2 -8.248496205798e-3 1.887136123396e-2 -6.025387423173e-3 3.263839157003e-2 1.319698552273e-2 1.864494489122e-2 5.577877330629e-3 -2.020322259817e-3 9.506505029805e-4 4.552277603764e-3 3.616817810310e-2 7.080614111512e-4 -5.299959099309e-3 -1.927797939559e-2 1.133654108713e-2 -9.526893444009e-3 7.981165748273e-4 1.752262430139e-2 -3.816032199936e-4 
-2.253903128113e-3 5.485229952267e-3 -2.678323938493e-3 9.871182604830e-3 -8.283745539736e-3 1.604694929943e-3 1.312038395627e-2 8.558969825038e-3 -2.729416840897e-2 -7.364317508105e-3 -2.250452710686e-2 2.811895229666e-2 1.279208433944e-3 -9.614410059491e-3 -2.224753537141e-2 2.367358652433e-2 -2.102445360183e-2 -1.150768547586e-2 -1.537814602297e-2 -2.155820317189e-2 1.759107693410e-2 -5.205454326908e-2 -2.754212494043e-3 -8.240358502853e-3 2.500400920701e-2 -4.404858605028e-3 -1.030837796892e-2 1.600532236128e-2 5.275990970101e-3 -2.692963637449e-3 -1.246039231815e-2 9.755089804184e-3 5.369979241087e-2 -4.290636348705e-3 -4.125821203718e-2 -1.982976089276e-2 2.438848400611e-2 1.138578418617e-3 1.417011855040e-2 4.761790722442e-3 -1.004925312539e-4 1.800670657256e-2 3.515634895863e-2 1.525650457490e-2 2.916957531846e-2 -1.080095340507e-2 2.935808040538e-3 -2.032730929984e-2 -4.694733250694e-4 -6.781116085517e-3 -7.973285197844e-3 2.059396709688e-2 2.062140151853e-3 -2.447710497692e-2 -1.356757738400e-2 
1.267999926438e-2 -1.006090106220e-2 -1.493508975597e-2 -1.418515040699e-3 4.825598396210e-2 1.481217228156e-2 -1.214597781512e-2 -1.987962523280e-2 -1.627516054407e-2 -7.575683374194e-3 9.068948998888e-3 1.019415567545e-2 -1.079098227589e-2 1.968712311265e-2 -9.021621536639e-3 -1.108906478205e-3 1.672643866154e-3 5.797361563237e-3 1.491972495608e-2 4.323779150705e-3 -5.053546317435e-3 1.140709266867e-2 -5.232711302279e-2 1.359141122882e-2 -6.691069496679e-3 -4.340148121704e-2 1.116679038461e-2 4.686565658217e-2 1.592672482289e-3 -7.146985070315e-3 3.804890941841e-2 2.595400334087e-2 -9.041215870162e-4 -2.553163963678e-3 1.298665906169e-2 -1.229959681742e-2 -1.333679995282e-2 -2.201904422893e-2 -4.493554158187e-2 -1.212116168208e-3 -6.706836680473e-3 7.833861921713e-3 -2.921977040132e-3 -1.540565749890e-2 9.908561403891e-3 -4.611383907429e-2 1.612384606023e-2 5.720327730382e-3 -1.316212437217e-2 -6.580408670438e-4 -1.931245377879e-2 5.952834535925e-3 2.841190016766e-2 3.222268867639e-2 5.278080167141e-4 
-2.655631528797e-2 -3.563255497402e-2 2.739578368465e-3 -2.614323565213e-2 -2.033486333532e-3 7.103472579418e-3 -1.822139752269e-2 1.851623690740e-2 1.995893532417e-3 8.759581873983e-3 1.085120671458e-2 -1.095625974537e-2 4.131980259900e-2 -5.607197286148e-3 -1.142689599095e-2 -1.683536514870e-2 -2.934226248545e-2 -3.182760917517e-2 1.215877789839e-2 -9.419352370990e-3 8.196362023755e-3 1.141823755297e-3 -6.015964299075e-3 1.593187398687e-2 -6.582656441145e-3 2.259231829777e-2 2.932411224393e-2 1.524717481224e-2 -3.253976014986e-2 -2.888684405654e-3 -6.128608018406e-3 -5.417832055613e-3 -6.027744465453e-4 1.169515467082e-2 3.007638927796e-2 2.213085605739e-2 -1.621171341312e-2 1.196230290041e-2 1.471301907260e-2 2.012225628449e-2 -1.057265196135e-3 2.794608742939e-3 -2.748836073213e-3 -2.931866366715e-2 -8.729424269603e-3 1.109976686141e-2 -3.863828892316e-3 -1.338310716345e-2 -2.984567852629e-2 -1.021994275275e-2 3.569902574536e-3 3.053949335101e-3 -2.334143930491e-2 1.613756576617e-2 -4.297515354349e-3 
2.391487924141e-2 2.460945048233e-2 1.351235579246e-2 -1.253932806885e-3 2.402877562765e-2 2.050283596619e-2 1.513408589197e-2 1.267262240792e-2 -2.646029462407e-2 -1.012752459799e-2 1.115212534586e-2 9.599745576922e-3 1.505854899844e-2 -1.622499120711e-2 -4.699857078814e-3 1.241851878387e-2 1.361991806884e-2 -9.957168753927e-4 -1.803561266541e-3 4.290825786644e-2 2.181024580227e-2 6.522869357372e-3 1.034008406465e-2 -3.398190401889e-3 1.278693132136e-2 -1.292722686853e-2 -2.228236714335e-2 -9.970548419729e-3 -1.366922136173e-2 -1.251875496107e-2 4.828606543978e-3 2.237674179963e-2 2.025087632892e-3 -2.836610014539e-3 -6.347057051099e-3 3.704249260673e-3 -8.093801357661e-3 -1.001336421294e-2 -5.664015693965e-3 -1.742442379229e-2 -1.103350554341e-2 2.410095073491e-2 8.809597961638e-3 -2.922971506658e-2 -6.949651959122e-3 1.963694555283e-2 -4.181431773124e-2 -4.379591691514e-3 2.809046588439e-2 -5.425697208966e-3 -2.003434785869e-2 1.283349553387e-2 -4.864173890095e-3 2.472384838218e-2 -1.746970951506e-2 
1.272764778882e-3 -2.389498364385e-2 -2.115815101066e-2 1.445902646228e-2 -9.941940946768e-5 3.669341184306e-3 -1.614185607036e-2 4.052610125705e-3 -6.979707826976e-4 -2.737187106638e-3 1.959602022712e-2 -1.418066753595e-2 1.391023353492e-2 -4.637098520212e-2 2.231367880850e-2 -8.403195218353e-3 2.201141875367e-2 2.771956364617e-3 -1.520276830243e-3 1.866902942548e-2 1.266246920907e-2 -2.617916668973e-3 2.924877147234e-2 2.039895369710e-3 2.920799143043e-2 -1.358241466845e-2 1.374262890443e-2 -2.373129930826e-2 -1.982243081905e-2 -1.180008796974e-2 2.679507798243e-3 2.189373050851e-2 -1.084022927498e-3 -1.969775562558e-2 8.715312255749e-3 -8.236272941491e-3 -1.077735232111e-2 -9.969719228157e-3 2.004781789722e-2 1.143191392508e-2 -8.974280718133e-3 3.288451526535e-2 1.375907707244e-2 2.886716164345e-2 -3.369750518019e-2 1.292157416655e-2 -1.149112196375e-2 -6.466199335122e-3 1.702463383822e-2 1.821763045233e-2 -1.326636786824e-2 -1.778257263749e-3 9.609680257035e-3 2.166463910422e-2 2.056997554239e-2 
-7.341069882316e-4 2.930095738869e-2 2.529730394581e-4 -1.270683590186e-3 -1.808730794669e-2 4.133368359090e-3 1.446854580066e-2 6.160642788880e-3 9.801188350642e-3 1.615170101443e-2 -1.961538218365e-2 1.239387726583e-2 2.788794676419e-2 3.310329823858e-2 9.307340338525e-3 9.610219868280e-4 1.783254682455e-2 4.610366015969e-3 -3.536056096223e-2 1.587830023896e-2 -7.119801362450e-3 -7.332522764649e-3 1.711777940380e-2 1.013520786343e-2 -1.319089234250e-2 -1.516866735309e-2 -1.434868473699e-3 1.088950635983e-2 -3.002202504932e-2 -2.205803830716e-2 -8.720357227827e-3 2.029182322103e-2 2.367268368879e-3 -1.368327550076e-2 1.869330455381e-2 -2.923636401991e-3 3.383412423170e-3 2.376900737408e-2 3.007656151083e-2 1.102522806752e-2 -2.087859008297e-2 -1.942895021048e-2 -1.956032972793e-2 5.708215157883e-3 -8.017986357856e-3 3.987053324160e-3 -2.007495429054e-2 1.163164299311e-2 1.664510238122e-2 -1.701283525778e-2 4.318799105880e-3 9.205635633449e-3 -2.358938513892e-2 1.121274508651e-3 -8.890330226417e-3 
-2.492506708057e-3 2.015935361385e-2 7.326699905549e-4 -2.250544917461e-2 -4.198194975014e-3 -4.274016599846e-3 -5.662182723033e-3 1.814619221843e-2 -1.378103218055e-2 1.586948045956e-2 2.825162427459e-2 -1.097908263303e-2 7.668607347462e-3 2.547772242559e-3 -9.094467604801e-4 -1.127644557349e-2 -3.926621696813e-3 9.266082763716e-3 1.540300205207e-2 -1.520412561233e-2 1.975914646922e-2 5.432874514783e-3 1.427682786346e-2 -3.582901968134e-2 3.617541661041e-2 -1.386572985927e-3 1.860894562314e-2 -1.228821398637e-2 -1.689174927737e-3 -2.829801882171e-2 1.605350455688e-2 -9.929265247567e-3 -2.420282750730e-2 -5.865065805962e-3 1.246496267355e-2 4.603423896833e-2 -2.701127944777e-2 -1.965747047983e-2 2.626759027264e-3 3.968481545250e-3 1.635311048606e-3 -7.528509544307e-3 2.766041724867e-2 -1.152957572721e-2 -1.174259732850e-3 -1.592911102593e-2 -3.103487128970e-2 -3.380374586448e-3 4.006580890717e-3 -8.299342942088e-3 -2.189242743618e-3 4.212212780751e-3 5.254668184367e-3 3.249490480463e-3 -2.799138126582e-4 
4.217553445165e-4 -2.247054540921e-2 4.272596240843e-3 4.112018461637e-2 -4.415650981435e-3 -6.072407458741e-4 -4.795274529491e-2 -5.693292928485e-3 1.900908950006e-2 2.117481942913e-4 1.595116311626e-2 4.477954311385e-3 2.212742389464e-2 2.537380301799e-3 1.446451612033e-3 1.205343273441e-3 1.696978610388e-3 -9.422751447124e-3 -2.186068611255e-2 2.199754846201e-2 -3.877432317233e-2 2.634426007546e-2 1.833199766127e-3 -1.727988180648e-2 -2.862212053896e-2 -2.236501597858e-4 4.760381049006e-3 7.486098479255e-3 1.016814049062e-2 1.092696191679e-2 2.776916077004e-2 -6.126708990439e-3 -3.992832564624e-3 2.762112665863e-2 -3.673690594822e-4 4.673081789515e-3 -1.635010737768e-2 -5.835405654662e-3 -4.533691303335e-3 -2.425281768679e-2 3.397357221795e-4 -1.072575042309e-2 -9.202814532443e-3 2.051581301201e-3 1.022779279812e-2 -2.089766528403e-2 -1.443327316013e-2 8.010155164859e-3 -3.801270255074e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.175218257174e-2 1.143246983820e-1 -1.078250269461e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.417783237909e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.752861618008e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.417783237909e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016689612812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950000026264e-1 5.089189515081e-1 4.633158471860e-1 7.531447620994e-1 4.554430879776e-1 5.023087646843e-1 1.863938516837e-1 4.882909501634e-1 4.906158443896e-2 3.211886874113e-2 6.001284220524e-3 3.103207189888e-2 4.565958558407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021986046735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020378728865e-1 5.041297338278e-1 4.681467229620e-1 7.628262122239e-1 4.576193847569e-1 4.734698745773e-1 1.831026276235e-1 5.082061664811e-1 4.627517920287e-2 2.658599482622e-2 5.615998813836e-3 3.512749099315e-2 4.884278755975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987894287537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893184283358e-1 5.862583567273e-1 3.923247278208e-1 5.769809144875e-1 4.019984546384e-1 5.365733877278e-1 3.060162477427e-1 5.097753159728e-1 4.932232976577e-2 6.439243042361e-2 6.272333750284e-2 5.638404977815e-2 5.582630661371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034326576634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148407935801e-1 4.992240762927e-1 4.694955354442e-1 7.543271782668e-1 4.936420065438e-1 4.945809128555e-1 1.941209307987e-1 4.547602282838e-1 4.807326799469e-2 2.864676657379e-2 1.230650358188e-2 2.560649189289e-2 4.470188452555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013566237971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948944406468e-1 5.090896951050e-1 4.531482830568e-1 7.587600863359e-1 4.592437941894e-1 5.039688920107e-1 1.868822436476e-1 4.868936803575e-1 4.771732029444e-2 3.101429749039e-2 6.123672400585e-3 2.928684529924e-2 4.654298713639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996156423260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988543829074e-1 5.818700422166e-1 3.989358420175e-1 5.943431262428e-1 3.971414749344e-1 4.910481128010e-1 2.928621731086e-1 5.558787057521e-1 5.686430333831e-2 5.702856805586e-2 5.939310950986e-2 6.217839259584e-2 4.975818977994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982942437026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972859032252e-1 5.844173970371e-1 3.987478513568e-1 5.812001561261e-1 3.873321561585e-1 5.006631066949e-1 2.869792258471e-1 5.643227760793e-1 5.296930934153e-2 4.924695562475e-2 6.539564896934e-2 6.442225984733e-2 4.995969071851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017512180522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908644755794e-1 5.103958474778e-1 4.583340871214e-1 7.600602770083e-1 4.611203623544e-1 4.963002540564e-1 1.909663400665e-1 4.856069479487e-1 4.765689394576e-2 3.162870588764e-2 7.076020409379e-3 3.057633608406e-2 4.692563258167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989142882680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794520217989e-1 5.180365658680e-1 4.557628594659e-1 7.507444154715e-1 4.337237643641e-1 4.971282450517e-1 1.812357816534e-1 5.105382382880e-1 4.715449146886e-2 3.080093278090e-2 3.809529417370e-3 3.410432680187e-2 4.665171024986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998395831815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754517799902e-1 5.206308057000e-1 4.429066756448e-1 7.521299552889e-1 4.521351895181e-1 5.043153484617e-1 1.801671749339e-1 5.027431768411e-1 4.665559744410e-2 3.509089368309e-2 3.339178361525e-3 3.426722866909e-2 4.856282727809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008313859829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949810178264e-1 5.099863072650e-1 4.289128376197e-1 7.455061441748e-1 4.736144711003e-1 5.158047493173e-1 1.902110701589e-1 4.834638037515e-1 4.642184667052e-2 3.487442170815e-2 6.944293889334e-3 2.853711350700e-2 4.905578284028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974335287087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927523580237e-1 5.839452172369e-1 4.058639345365e-1 5.683698414420e-1 3.854616016028e-1 5.404025897721e-1 2.986641257212e-1 5.210448615679e-1 4.922567408978e-2 5.731682088512e-2 6.880317366378e-2 5.193594907193e-2 5.054913947341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019767763312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981209000625e-1 5.062561375523e-1 4.619780161675e-1 7.687567975838e-1 4.521528651268e-1 4.992241163775e-1 1.796836928674e-1 4.918321527838e-1 4.834993075222e-2 3.188833122605e-2 4.195428093876e-3 3.048846348778e-2 4.684093123092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019409715457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001740353186e-1 5.054528638110e-1 4.671598971325e-1 7.583674266016e-1 4.611289210314e-1 4.736550447903e-1 1.841828470755e-1 5.074549790113e-1 4.522018240895e-2 2.704633021886e-2 5.251507374299e-3 3.561568265653e-2 4.869999802604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996955942497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930145233693e-1 5.823963330314e-1 3.951841751775e-1 5.963463250537e-1 4.074015281049e-1 5.324709085934e-1 3.030621128467e-1 4.980344321677e-1 5.081443990066e-2 6.300805670816e-2 5.867928040817e-2 5.907997476284e-2 5.746385237218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034327331546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144487966360e-1 4.990520440125e-1 4.671876604681e-1 7.582882342752e-1 4.786670722444e-1 4.964102941249e-1 1.949586710427e-1 4.649129123740e-1 4.793334867636e-2 2.987641976479e-2 1.072556564716e-2 2.565413389632e-2 4.621217838305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012273878609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955870215059e-1 5.096944719902e-1 4.534458720385e-1 7.546026247540e-1 4.667039187973e-1 5.060448299224e-1 1.847234251405e-1 4.803548188084e-1 4.732728564943e-2 3.302762253980e-2 5.787118768551e-3 2.841500081308e-2 4.655986788095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993416771333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968647780784e-1 5.828905965256e-1 3.887972508311e-1 6.028751810139e-1 3.970012589832e-1 4.962424285844e-1 2.911797289507e-1 5.526128794129e-1 5.858168063521e-2 5.929199339034e-2 5.605650335956e-2 6.059255354446e-2 5.042993802340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978796944694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964225748297e-1 5.840541442630e-1 4.102001422839e-1 5.628480298575e-1 3.936629114291e-1 4.974605186490e-1 2.970914209267e-1 5.573731518053e-1 5.092207644509e-2 4.618777689239e-2 6.955406466035e-2 6.459802163808e-2 4.842211101371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013049719537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908528974353e-1 5.107903394150e-1 4.627234686998e-1 7.479071961077e-1 4.673006919634e-1 4.961716183257e-1 1.979723972569e-1 4.777700261150e-1 4.762420397466e-2 3.061376500881e-2 8.483344523125e-3 2.914969684256e-2 4.569007386913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998330955926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792364508682e-1 5.183117095695e-1 4.486161090900e-1 7.611539740349e-1 4.450809143686e-1 5.054099232937e-1 1.739909641074e-1 5.024947451531e-1 4.796441457157e-2 3.234096600208e-2 2.034135749015e-3 3.478963551341e-2 4.690701360422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000182335505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831444668065e-1 5.159931632174e-1 4.456255501476e-1 7.549484190897e-1 4.517256931608e-1 4.985711084341e-1 1.799758644496e-1 5.046860989598e-1 4.554889215155e-2 3.326703709696e-2 3.372357983388e-3 3.468663541856e-2 4.863704858911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994260792705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785159471462e-1 5.194283683355e-1 4.394944137874e-1 7.475723167042e-1 4.482066318436e-1 5.041757791284e-1 1.815320804754e-1 5.079253123046e-1 4.547568253333e-2 3.301826194339e-2 3.195800523479e-3 3.559751334072e-2 5.012268463912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016891969620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946493983833e-1 5.100225233473e-1 4.543694117619e-1 7.555824485601e-1 4.900078587701e-1 5.007368702305e-1 1.878711777066e-1 4.638333503353e-1 4.663969600478e-2 3.190912425901e-2 8.264622708984e-3 2.676543833354e-2 4.624004921856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010845820587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976882055131e-1 5.081439116203e-1 4.517774460264e-1 7.399987127034e-1 4.716709249157e-1 5.013629642924e-1 1.936526635170e-1 4.840418014829e-1 4.667836980688e-2 3.407047366206e-2 7.201660700756e-3 2.742292682058e-2 4.713575952531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023919806637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986902952613e-1 5.055406185859e-1 4.649726808694e-1 7.745374824380e-1 4.548560844324e-1 4.783695458696e-1 1.776603714635e-1 5.071444375491e-1 4.664230554428e-2 2.655709196490e-2 4.786872853847e-3 3.503371058409e-2 4.912830922075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985070326115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933699808575e-1 5.879000137022e-1 3.847052817511e-1 5.624748904274e-1 4.236113137881e-1 5.440057207340e-1 2.986092573134e-1 5.083674033634e-1 4.701696981672e-2 6.412255736334e-2 6.793440346966e-2 4.993530405770e-2 5.301722947033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973965034526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887022664575e-1 5.895944559706e-1 4.011871476747e-1 5.949234586046e-1 3.647133209657e-1 5.417452731603e-1 2.837695359378e-1 5.297330462197e-1 5.248681517051e-2 5.379299693244e-2 5.444737199668e-2 6.606863150861e-2 5.280071392722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982830574057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987227739385e-1 5.805421754087e-1 4.041142790974e-1 5.816903807564e-1 4.000054356313e-1 5.346642580974e-1 2.970246116280e-1 5.082552005023e-1 4.988029052843e-2 5.722613601661e-2 6.526765017630e-2 5.409640180813e-2 5.134098046712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992200915162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945316088458e-1 5.813422405911e-1 3.979643212150e-1 5.899425335244e-1 4.054432268102e-1 5.320894314927e-1 3.007664435422e-1 5.051533756051e-1 5.047202123764e-2 6.445088017753e-2 5.991392332604e-2 5.498816526212e-2 5.514274353207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032733680300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168565516176e-1 4.965384227149e-1 4.641186732491e-1 7.796996327168e-1 4.629550327176e-1 4.763072892719e-1 1.743573157678e-1 5.019365245997e-1 4.701683482080e-2 2.676559149181e-2 5.951908509001e-3 3.195918572946e-2 4.827071709321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000616002531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766197936561e-1 5.173127033364e-1 4.474703616089e-1 7.542663857775e-1 4.465674285686e-1 4.975894765982e-1 1.828062894672e-1 5.089726387557e-1 4.635061392241e-2 3.396019138538e-2 2.599490531855e-3 3.784276828050e-2 4.825786064206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994529191530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794353371466e-1 5.172802440070e-1 4.567858394212e-1 7.475588093508e-1 4.371478869700e-1 4.945133266073e-1 1.848450764821e-1 5.107596686070e-1 4.695503136750e-2 3.222234167362e-2 4.182920937166e-3 3.592408246356e-2 4.691862649646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012195777148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926080753296e-1 5.101867026398e-1 4.400199689295e-1 7.562395913753e-1 4.704831654453e-1 5.161222590795e-1 1.847904668284e-1 4.782500024238e-1 4.958793393108e-2 3.501321221382e-2 5.373577244182e-3 2.765468946614e-2 4.586613224138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009853030108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971568391089e-1 5.081444634450e-1 4.427765569430e-1 7.593475545825e-1 4.625499339386e-1 5.144539466330e-1 1.800541796061e-1 4.828755266398e-1 4.986515493215e-2 3.363087077571e-2 4.770307566239e-3 2.871119689972e-2 4.551649903766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972784328712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900757367004e-1 5.866433668904e-1 4.017552686334e-1 5.766959127422e-1 3.819530892482e-1 5.384388779456e-1 2.951246871033e-1 5.246649042316e-1 5.078812753761e-2 5.666166718156e-2 6.354704453891e-2 5.533703230366e-2 5.109861365545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995491001555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810024881661e-1 5.159430461013e-1 4.604660436601e-1 7.505673421323e-1 4.469971249907e-1 4.937740541666e-1 1.874113339071e-1 4.941900249800e-1 4.819859967583e-2 3.452819130769e-2 4.697427202623e-3 3.244256320668e-2 4.527276205824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997178358031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837278578935e-1 5.148750851357e-1 4.490023743348e-1 7.591745291741e-1 4.547820989318e-1 4.939961074004e-1 1.803650263510e-1 4.984968550260e-1 4.635485215916e-2 3.180043760087e-2 4.341187220678e-3 3.349061893975e-2 4.677132786299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000251585527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802977309611e-1 5.175993355530e-1 4.489689092725e-1 7.594194486967e-1 4.582762182292e-1 4.981589753348e-1 1.764535987376e-1 4.963422597746e-1 4.631128036138e-2 3.420653698400e-2 2.808458569775e-3 3.360560030555e-2 4.780323274685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996652400985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827776844869e-1 5.167751353954e-1 4.559674431607e-1 7.633244632042e-1 4.442124772228e-1 4.960333945445e-1 1.723798248479e-1 5.012479099226e-1 4.763428303975e-2 3.496149892130e-2 1.988324751550e-3 3.278544363919e-2 4.656451784845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000583931109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831313531360e-1 5.146727149227e-1 4.524349064207e-1 7.662641184209e-1 4.475965933631e-1 4.926072204394e-1 1.753242545714e-1 5.038146015147e-1 4.597109284177e-2 3.442344741798e-2 3.096846838009e-3 3.351803290674e-2 4.772874831584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998167757884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878154747203e-1 5.135471523661e-1 4.518633420916e-1 7.661886807415e-1 4.536964806078e-1 5.033000011265e-1 1.671349521576e-1 4.912699732699e-1 4.843398017300e-2 3.519621877485e-2 2.608065853664e-3 3.212578023997e-2 4.498765576066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000949663576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877130471987e-1 5.132152654190e-1 4.489682199075e-1 7.711037333633e-1 4.557242779021e-1 5.041235971410e-1 1.676097620665e-1 4.896678406066e-1 4.843646099603e-2 3.549419026826e-2 2.016220551137e-3 3.166848017787e-2 4.520856797801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992122842036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803555711842e-1 5.167375632080e-1 4.533504410676e-1 7.476241067088e-1 4.468307781040e-1 5.009055087957e-1 1.880283012153e-1 4.934705343792e-1 4.875850838783e-2 3.532146089033e-2 3.785387154466e-3 3.147548382974e-2 4.547919711082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013308703246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922838758211e-1 5.099030726010e-1 4.806266200466e-1 7.426239191359e-1 4.408778101483e-1 4.641609647807e-1 1.989327775032e-1 5.218638605880e-1 4.550536093689e-2 2.475893109794e-2 8.095485515369e-3 3.559925890152e-2 4.807676616965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999931257465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783330967235e-1 5.180048119190e-1 4.465748178295e-1 7.604543186546e-1 4.473833236565e-1 5.017254239271e-1 1.763162205130e-1 5.047935776245e-1 4.721041866930e-2 3.342670224299e-2 2.434101435851e-3 3.576759075023e-2 4.750685351840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993159063135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810549140243e-1 5.181680027036e-1 4.490079195156e-1 7.454691003976e-1 4.489577609467e-1 4.984768593040e-1 1.841619488910e-1 5.038589373978e-1 4.691455198572e-2 3.275562992780e-2 4.456545806958e-3 3.266965086005e-2 4.720724137351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015072485138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995462477168e-1 5.051136812018e-1 4.942425729893e-1 7.376716258367e-1 4.484340845976e-1 4.521266003638e-1 2.027484512820e-1 5.138634862661e-1 4.501890067019e-2 2.467945570722e-2 9.687246148837e-3 3.477611836912e-2 4.716401398847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956717988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766967324429e-1 5.187284484408e-1 4.483382724887e-1 7.429218409633e-1 4.419902356714e-1 5.056644256823e-1 1.912032970512e-1 5.023795313470e-1 4.852176053828e-2 3.547674153137e-2 4.464356309138e-3 3.272400844699e-2 4.584706707467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991639952187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756371017380e-1 5.216735251910e-1 4.401722382449e-1 7.493069291396e-1 4.418605935242e-1 5.066062140362e-1 1.785658951360e-1 5.125818399929e-1 4.775804184710e-2 3.282167509755e-2 2.585053479115e-3 3.392721043028e-2 4.814363433041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998323032195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755689008468e-1 5.201465668554e-1 4.498301516190e-1 7.508182047460e-1 4.373303699196e-1 5.013237962359e-1 1.795516018039e-1 5.146253017595e-1 4.724685159256e-2 3.242345026230e-2 2.605782602867e-3 3.876207737401e-2 4.808997657755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025315608588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.069092671689e-1 4.998596915250e-1 4.812289398905e-1 7.710467541306e-1 4.536765195558e-1 4.627620537257e-1 1.813616278203e-1 5.064811146877e-1 4.565598901122e-2 2.611438922531e-2 7.425746663334e-3 3.521277685836e-2 4.758073832536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996558616360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798313742440e-1 5.177342058240e-1 4.491938438259e-1 7.576442250787e-1 4.471325301918e-1 4.998438775580e-1 1.794486030128e-1 5.026088702774e-1 4.676933266549e-2 3.396082532783e-2 2.749386631629e-3 3.229327416313e-2 4.734826755928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995499594223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830072864502e-1 5.163252618211e-1 4.475334454667e-1 7.584310349403e-1 4.488272709933e-1 5.026253415281e-1 1.768899263733e-1 4.995692685363e-1 4.768324498562e-2 3.355983034069e-2 3.257151300249e-3 3.132229880683e-2 4.646823268016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003271909043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844372574208e-1 5.148629470423e-1 4.548459053922e-1 7.518292387578e-1 4.466954957490e-1 4.993885594898e-1 1.792816960660e-1 5.035922397903e-1 4.815927270615e-2 3.306318711221e-2 3.718321206274e-3 3.683074715963e-2 4.656704115012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021839357155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041080617148e-1 5.030195568884e-1 4.916253514052e-1 7.526983621939e-1 4.542840837100e-1 4.546793563776e-1 1.927029159770e-1 5.081678335889e-1 4.486474585539e-2 2.437136667065e-2 8.912413547004e-3 3.507026831573e-2 4.733504091017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039113855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821477059831e-1 5.163267645060e-1 4.524899358196e-1 7.550701863701e-1 4.466970043184e-1 5.009401964507e-1 1.790759113207e-1 4.980247516212e-1 4.812909415445e-2 3.468086328357e-2 3.272463963601e-3 3.205151398804e-2 4.613272207586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995310427105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839977443921e-1 5.163921480011e-1 4.507552276813e-1 7.646774919004e-1 4.530988343531e-1 4.967038839720e-1 1.694540315088e-1 4.990115627663e-1 4.667703290118e-2 3.268543808360e-2 2.129788551114e-3 3.232060558149e-2 4.740663741212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993529993714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801102251167e-1 5.181128734072e-1 4.523375551556e-1 7.529914172729e-1 4.507966969832e-1 4.938969843932e-1 1.808277947386e-1 5.008489313178e-1 4.724109130501e-2 3.209777820635e-2 4.138329433665e-3 3.362430829556e-2 4.650600808779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995985347486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803627987888e-1 5.166015384617e-1 4.676577888143e-1 7.464813258376e-1 4.474730590819e-1 4.846165492139e-1 1.913787731169e-1 4.953672552990e-1 4.764693404666e-2 3.356334919980e-2 6.356843970375e-3 3.328574159744e-2 4.519339005809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011612469343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930776998741e-1 5.095508814972e-1 4.798598938386e-1 7.516972174658e-1 4.504369137986e-1 4.621835051910e-1 1.914792581644e-1 5.127787645829e-1 4.492442649121e-2 2.562004102105e-2 7.876002543953e-3 3.416545443505e-2 4.796241043881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996231270623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810103094397e-1 5.171019544804e-1 4.471627255138e-1 7.513401951080e-1 4.535787211233e-1 5.041494706547e-1 1.808949105558e-1 4.962075300017e-1 4.766891773265e-2 3.439645029428e-2 3.698586806320e-3 3.306280121118e-2 4.595869770091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997115114966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816281329434e-1 5.169369450974e-1 4.468110275342e-1 7.682059265248e-1 4.518433757926e-1 5.033346250101e-1 1.700490737145e-1 4.963175706742e-1 4.837325769934e-2 3.366509606445e-2 2.117597387157e-3 3.162497408521e-2 4.620751243881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001459517583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777911974552e-1 5.187212979251e-1 4.561884631543e-1 7.541617024398e-1 4.498392959317e-1 4.903516535948e-1 1.845198561759e-1 5.028550873810e-1 4.589653343403e-2 3.509587831359e-2 4.274079321082e-3 3.402643084870e-2 4.773804160802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003158802917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842765361367e-1 5.147734133848e-1 4.519335855578e-1 7.575593958946e-1 4.540796505870e-1 4.931634778997e-1 1.786565720473e-1 5.018654743272e-1 4.621576427117e-2 3.301887708374e-2 3.692818197030e-3 3.633810219213e-2 4.758513533772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994901170353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769028664996e-1 5.190663391366e-1 4.441266064984e-1 7.506016988039e-1 4.392764791324e-1 5.083106532431e-1 1.815865140301e-1 5.074565649909e-1 4.832052267741e-2 3.430368265296e-2 2.881748531720e-3 3.536632873605e-2 4.670116541999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017641083835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971191332282e-1 5.077029816286e-1 4.394627146213e-1 7.609570555389e-1 4.723662141289e-1 5.127570959018e-1 1.850805130727e-1 4.798392663638e-1 4.826627604229e-2 3.432422717040e-2 5.458174558977e-3 2.704735180902e-2 4.726007977009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985195507249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885172017954e-1 5.874249445991e-1 3.872033327352e-1 5.846959545712e-1 3.902415978072e-1 5.485618785002e-1 2.950868716270e-1 5.199638572302e-1 5.171269461755e-2 6.015835926970e-2 6.075203943018e-2 5.689321388766e-2 5.398356117876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018166300383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939867064517e-1 5.088944563875e-1 4.856291011261e-1 7.457034213066e-1 4.492820077228e-1 4.607347409134e-1 1.973027364047e-1 5.121791263890e-1 4.520339969750e-2 2.457429805277e-2 8.418864170794e-3 3.857606444090e-2 4.768137731967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013613518791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897410254467e-1 5.134590016240e-1 4.707627393651e-1 7.654745754539e-1 4.341491170147e-1 4.756357124753e-1 1.723481657115e-1 5.264722972095e-1 4.700108478126e-2 2.605706935412e-2 4.091296508861e-3 3.885054999675e-2 4.957088384940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977594669368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932707991326e-1 5.866765273615e-1 3.807192500194e-1 5.777729227516e-1 3.958080743263e-1 5.501142801431e-1 2.927134155868e-1 5.207814948806e-1 5.024202400022e-2 6.058778960403e-2 6.435955156960e-2 5.161243723490e-2 5.293610275711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015942372045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964552383080e-1 5.071401017894e-1 4.445060262863e-1 7.564894181735e-1 4.793129259401e-1 5.073541525378e-1 1.911606961683e-1 4.730313492501e-1 4.678193223036e-2 3.392983191223e-2 6.967452801412e-3 2.600251379191e-2 4.681073285515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012063789513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930279515854e-1 5.087994265661e-1 4.629577432822e-1 7.599876410807e-1 4.587412766468e-1 4.959442131119e-1 1.873329851571e-1 4.840157995280e-1 4.835214145295e-2 3.088913811353e-2 7.597681892520e-3 2.881359614426e-2 4.560419495197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995108572979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782043989797e-1 5.190649093334e-1 4.408323044608e-1 7.526196145175e-1 4.530148521145e-1 5.031496244188e-1 1.774871692207e-1 5.056675236968e-1 4.599333458190e-2 3.313517177269e-2 2.854753035434e-3 3.404031336308e-2 4.904460348364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995576825239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794031629089e-1 5.177242585226e-1 4.411179887081e-1 7.544745194195e-1 4.586648341501e-1 5.025097984648e-1 1.788246014260e-1 4.994485725110e-1 4.562868609825e-2 3.329160088748e-2 3.756198905679e-3 3.252808153400e-2 4.820452170259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015343956682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994312640201e-1 5.076823960745e-1 4.624611246227e-1 7.517526016636e-1 4.592565127457e-1 5.083758182763e-1 1.840764968900e-1 4.796262846652e-1 4.974054324998e-2 3.516185379973e-2 5.473608906254e-3 2.737101891402e-2 4.493443285351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038116082809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128394966259e-1 5.030107968841e-1 4.769661570850e-1 7.591839672823e-1 4.971708484649e-1 4.907452619244e-1 1.864934923008e-1 4.511410924389e-1 4.837030444674e-2 2.901372496107e-2 1.285939742749e-2 2.459807999293e-2 4.572346297462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974749707432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964441653764e-1 5.872659604909e-1 4.161451443506e-1 5.510047071610e-1 3.964143132432e-1 5.074535388081e-1 2.888597210123e-1 5.551874591493e-1 5.014182281875e-2 4.356050978892e-2 7.069565315057e-2 6.379447669257e-2 4.778223538906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996858824462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976883400813e-1 5.831540641895e-1 3.780952437326e-1 6.056580665412e-1 4.057804496975e-1 5.113230161317e-1 2.886037999666e-1 5.413381667232e-1 6.060330093940e-2 6.545106067596e-2 5.118774253457e-2 5.821518930221e-2 4.976038394635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024156052443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015305980486e-1 5.057936927009e-1 4.609321892351e-1 7.588915443778e-1 4.553162808505e-1 5.061582810504e-1 1.789618197741e-1 4.914673595434e-1 4.967021706544e-2 3.450628058833e-2 3.485145754791e-3 3.005116613847e-2 4.739147731519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991105217412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002834681931e-1 5.798865976945e-1 4.059740583141e-1 5.968808747391e-1 3.788277856058e-1 5.330763960191e-1 2.957670337574e-1 5.214219641786e-1 5.261574761620e-2 5.530719512637e-2 5.722306739619e-2 5.983681096844e-2 5.400421780311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980821587655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900808689412e-1 5.869955757033e-1 3.852517324368e-1 5.538892256135e-1 4.233130124054e-1 5.419076656589e-1 3.069702984577e-1 5.072671589075e-1 4.662993728547e-2 6.452772261143e-2 6.909478249777e-2 5.130645642169e-2 5.358715071434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020360869900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010784419364e-1 5.049920130964e-1 4.646229139263e-1 7.665871910672e-1 4.534355813042e-1 4.779731989336e-1 1.796855673948e-1 5.094333139362e-1 4.629323330954e-2 2.683421834358e-2 5.277684134351e-3 3.522704702446e-2 4.892046549322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994477802060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792262973562e-1 5.171496476520e-1 4.574695589604e-1 7.531150321603e-1 4.424826184212e-1 4.938073758646e-1 1.810199007817e-1 5.054723817367e-1 4.757497290298e-2 3.062201644927e-2 3.748510674168e-3 3.632573755656e-2 4.646375154392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978227372566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884743966263e-1 5.896704304549e-1 3.873621120654e-1 5.581112664198e-1 4.188236058188e-1 5.468786598814e-1 2.938893772570e-1 5.165584215725e-1 4.692305302959e-2 6.068233452478e-2 6.817334677474e-2 4.964392447560e-2 5.303644366537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999011919790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032616880435e-1 5.786429890889e-1 4.008438837480e-1 5.997236130079e-1 3.962463583041e-1 5.321542370054e-1 2.934964880151e-1 5.125426985756e-1 5.189190456775e-2 5.830804131689e-2 5.725832949563e-2 5.925155650642e-2 5.539013211512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019188366367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024970445507e-1 5.034011874201e-1 4.934863265102e-1 7.547095788202e-1 4.509171946889e-1 4.502146349416e-1 1.906688889701e-1 5.128670996413e-1 4.518863732567e-2 2.461575210767e-2 7.681028650458e-3 3.538779621474e-2 4.755319652524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995523746911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855824364301e-1 5.153358388935e-1 4.523345442110e-1 7.530936792255e-1 4.497823975817e-1 4.943975261591e-1 1.791099875020e-1 5.031968041692e-1 4.674698541277e-2 3.169268470453e-2 3.776048167571e-3 3.353762911811e-2 4.693718533544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973972504128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846872041867e-1 5.923941024338e-1 4.019625474256e-1 5.568582300337e-1 3.941900718287e-1 5.401002678064e-1 2.980852582747e-1 5.271452487333e-1 4.822606157594e-2 5.755276426369e-2 6.818508355675e-2 5.334230098869e-2 5.124336302050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027916559684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026828525472e-1 5.081813333209e-1 4.358170244622e-1 7.706466151623e-1 5.073942100670e-1 5.180053983956e-1 1.745326063806e-1 4.507717559157e-1 4.876254477228e-2 3.189172394069e-2 9.716054364641e-3 2.325694505695e-2 4.625749529827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994847696227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788411729117e-1 5.174351495900e-1 4.559016113903e-1 7.457238671865e-1 4.397657715958e-1 5.056954956192e-1 1.861653433804e-1 4.988601242393e-1 4.974883947701e-2 3.578845429439e-2 3.169554591330e-3 3.244205027159e-2 4.531026167919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990105709588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774607516155e-1 5.189955128104e-1 4.478089730707e-1 7.509410080109e-1 4.437117785889e-1 5.037104215455e-1 1.784237241636e-1 5.054589168913e-1 4.756786741358e-2 3.316276914683e-2 3.147605477265e-3 3.321143753871e-2 4.650494331533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034391705250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190126306775e-1 4.966376469580e-1 4.774403489095e-1 7.442362685832e-1 4.846121220913e-1 4.838641799759e-1 2.051633621509e-1 4.639770951356e-1 4.775750207394e-2 2.569203768794e-2 1.392424456845e-2 2.777723636791e-2 4.429703006957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983799477407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.824967635048e-1 5.888224532770e-1 3.898651893025e-1 5.854553075674e-1 3.928054329403e-1 5.371217048893e-1 3.023236006739e-1 5.164035300372e-1 5.065221836855e-2 6.255317561377e-2 5.832610788398e-2 5.945618824067e-2 5.751780510756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022167983584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049667628206e-1 5.032624818341e-1 4.731091677581e-1 7.608139347226e-1 4.585943698779e-1 4.690161282360e-1 1.844676057942e-1 5.057998637872e-1 4.583051122833e-2 2.661947787394e-2 5.908564653611e-3 3.514846094445e-2 4.863065405294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017356804356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986021510919e-1 5.055013104361e-1 4.683193276805e-1 7.522661392012e-1 4.504058607973e-1 4.907523711857e-1 1.954206738447e-1 4.940174588835e-1 4.781676975805e-2 3.028935170268e-2 6.936711324288e-3 3.138006634128e-2 4.564861210916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011389785130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927024061609e-1 5.089828750890e-1 4.613725597543e-1 7.512370673905e-1 4.457480051786e-1 4.930005920732e-1 1.977100701698e-1 4.969855804331e-1 4.792033400806e-2 3.027985160166e-2 7.745429228189e-3 3.156708987912e-2 4.613792416351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994127190389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987468829245e-1 5.789367827601e-1 4.044737417086e-1 5.855321133053e-1 4.018460903346e-1 4.706708010112e-1 3.021722636002e-1 5.636485308108e-1 5.365475850775e-2 4.961527700104e-2 6.656240336202e-2 6.645879080393e-2 5.180875425902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996506486645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074086750816e-1 5.754037712893e-1 4.009479863100e-1 6.008770790938e-1 4.089894733023e-1 4.688766947279e-1 2.962188858808e-1 5.531646982147e-1 5.547492894851e-2 5.314076977981e-2 6.144289853466e-2 6.358348162059e-2 5.097714386075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008640256615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936176374619e-1 5.087570445283e-1 4.594487294146e-1 7.521941977849e-1 4.443839612684e-1 4.958704310030e-1 1.953639245563e-1 4.949353733220e-1 4.844531795187e-2 3.207964532800e-2 6.525961541414e-3 3.122093404370e-2 4.579709841054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014184639617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893223405565e-1 5.128571570549e-1 4.674135148033e-1 7.544959909130e-1 4.447143283002e-1 4.788305455869e-1 1.847236889148e-1 5.196708418214e-1 4.600050763282e-2 2.614024073952e-2 5.472178042039e-3 3.561847907647e-2 4.892482617505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999071599383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770453396001e-1 5.196585115316e-1 4.327981295489e-1 7.567414831383e-1 4.500146207085e-1 5.103978320442e-1 1.793933238631e-1 5.055729128829e-1 4.711666419934e-2 3.405875808196e-2 2.873251143880e-3 3.492444774230e-2 4.847632489810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995183014851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766718996750e-1 5.200806376489e-1 4.469095520416e-1 7.537845060187e-1 4.453617484158e-1 4.989812702262e-1 1.800316720600e-1 5.064427699627e-1 4.662370332739e-2 3.371913006088e-2 3.425453726276e-3 3.472149007995e-2 4.842918160764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017100246289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968748872469e-1 5.071642437271e-1 4.655108087341e-1 7.621204117220e-1 4.466613152982e-1 4.797972337000e-1 1.820463820983e-1 5.153451117029e-1 4.598602894963e-2 2.675244693329e-2 5.147638116959e-3 3.493532778072e-2 4.875841027944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994994867635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766862220211e-1 5.201278881873e-1 4.470151967442e-1 7.530725197225e-1 4.442383576419e-1 5.071814891126e-1 1.775201898759e-1 5.042778636944e-1 4.824520829004e-2 3.408083761943e-2 2.422565239630e-3 3.327532257197e-2 4.685120691382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993373987009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760663814996e-1 5.196487990217e-1 4.466258670898e-1 7.514563852807e-1 4.389609944744e-1 5.032110383523e-1 1.801544939072e-1 5.123095693381e-1 4.754596552653e-2 3.330205715740e-2 2.875164706134e-3 3.375463784723e-2 4.746263280789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997587253833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790838610325e-1 5.173508168985e-1 4.491058439976e-1 7.618776406178e-1 4.440265733938e-1 5.008547892597e-1 1.750597836680e-1 5.058820665382e-1 4.693784624801e-2 3.304045765366e-2 2.349962789972e-3 3.464902940122e-2 4.736858233350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997850056948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811025331223e-1 5.171615619628e-1 4.454833822407e-1 7.621482569776e-1 4.434774923024e-1 5.061691384823e-1 1.711423322134e-1 5.076456000628e-1 4.685654363428e-2 3.270548381979e-2 1.682904609146e-3 3.438342449851e-2 4.789140302207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020491400862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994351878274e-1 5.055602981653e-1 4.675748745368e-1 7.620321605111e-1 4.571151461265e-1 5.010259998127e-1 1.810537008530e-1 4.826824068458e-1 4.968633293843e-2 3.468418121299e-2 5.510026789107e-3 2.861807905337e-2 4.551300618924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993742905048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774701852309e-1 5.181390942223e-1 4.354142292209e-1 7.528202848686e-1 4.550532089596e-1 5.125158604545e-1 1.811210354969e-1 4.966711371393e-1 4.711673099554e-2 3.583136316022e-2 3.157840171743e-3 3.122387460416e-2 4.720806052335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017266171930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003383934789e-1 5.052166600961e-1 4.544445077555e-1 7.492270036460e-1 4.825751113855e-1 5.064641399824e-1 1.921577144112e-1 4.657717910977e-1 4.749589877598e-2 3.307941509648e-2 7.449111608305e-3 2.736451052798e-2 4.568191406793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997033103172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022696525971e-1 5.792876596005e-1 3.906762378256e-1 6.109626480793e-1 3.952543452024e-1 5.075112175253e-1 2.908513476607e-1 5.391240319308e-1 6.058407372380e-2 6.482321685106e-2 5.199702370336e-2 5.354368942707e-2 5.014795904463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015515430796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945917729753e-1 5.101703076448e-1 4.651954805476e-1 7.492667996585e-1 4.669836334650e-1 4.993743123802e-1 1.885365680591e-1 4.794731431210e-1 4.790069369979e-2 3.369477260065e-2 7.056620439685e-3 2.700422473215e-2 4.626710147243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984378031685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942559873242e-1 5.839716863816e-1 4.111378354357e-1 5.737470138811e-1 3.969584896890e-1 5.028049897976e-1 2.931272877923e-1 5.486336547480e-1 5.380580474645e-2 5.213918276267e-2 6.415555591512e-2 6.281295740306e-2 4.682758580827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997651642990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056573515440e-1 5.776065777218e-1 4.102359878770e-1 5.950654300787e-1 3.969518950149e-1 5.038380006081e-1 2.917320019250e-1 5.374926567256e-1 5.662718352548e-2 5.833971294231e-2 5.932690613270e-2 5.681693542488e-2 4.796100346915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017496479517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014755220800e-1 5.038399171368e-1 4.609328909242e-1 7.492469803586e-1 4.867378006789e-1 4.992010588874e-1 1.945983535281e-1 4.613144915123e-1 4.699356486063e-2 3.198451058311e-2 8.632175640832e-3 2.738359870656e-2 4.515561461937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994272782157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836092498632e-1 5.162237551385e-1 4.511832901632e-1 7.581937491320e-1 4.455874987241e-1 5.000818602272e-1 1.739988298204e-1 5.049352639741e-1 4.715209844322e-2 3.132618245842e-2 2.762186676707e-3 3.218600998855e-2 4.703280754714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993174368743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795024752781e-1 5.178022230048e-1 4.379746594855e-1 7.522287789059e-1 4.516631868841e-1 5.067360131876e-1 1.811685549768e-1 5.025418616267e-1 4.606917967151e-2 3.299550760802e-2 3.289909345730e-3 3.269380581915e-2 4.850821294938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994682346874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814698926652e-1 5.176263905398e-1 4.415353490223e-1 7.519448650252e-1 4.550210875887e-1 5.037985215578e-1 1.784234098530e-1 5.010977975252e-1 4.574312455466e-2 3.331249444354e-2 3.451702936869e-3 3.257774772459e-2 4.867996343705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994605573421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795196246533e-1 5.178908086612e-1 4.494245344957e-1 7.552712837151e-1 4.438699910303e-1 5.058284683961e-1 1.769289495551e-1 5.015595090078e-1 4.811638631964e-2 3.370426463895e-2 2.740408330142e-3 3.321526652996e-2 4.653607808727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994311567307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840018988791e-1 5.158308957625e-1 4.505202051034e-1 7.614386797423e-1 4.464683478525e-1 4.969795845638e-1 1.720795298871e-1 5.058665485020e-1 4.649289656508e-2 3.207919129429e-2 2.321954428107e-3 3.256658113816e-2 4.766525358913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995424484111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820503636538e-1 5.168617456746e-1 4.457030324251e-1 7.610098063417e-1 4.495794559090e-1 5.059364199696e-1 1.716947286119e-1 5.018101707510e-1 4.749234603385e-2 3.233660813564e-2 1.777516352372e-3 3.206107373699e-2 4.711121651591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994880399804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808857351159e-1 5.168145462134e-1 4.494543554819e-1 7.579246423221e-1 4.473572910181e-1 5.020040681282e-1 1.766617002805e-1 5.006015143678e-1 4.770162161124e-2 3.286059662617e-2 2.462636809947e-3 3.358286368105e-2 4.656882814816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019349759989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990312222099e-1 5.072228160658e-1 4.806286984941e-1 7.576354635250e-1 4.515067698548e-1 4.650602047288e-1 1.837350700217e-1 5.126091020895e-1 4.534204580215e-2 2.527386225265e-2 5.765332187585e-3 3.657284072334e-2 4.896633203402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997116145391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781512887144e-1 5.186304680473e-1 4.441549168823e-1 7.544917887607e-1 4.483777924787e-1 5.068101722478e-1 1.789065124750e-1 5.028770970537e-1 4.815214531036e-2 3.359246610642e-2 2.699489635168e-3 3.367358328329e-2 4.659842439616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995208532951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819390290187e-1 5.166338503111e-1 4.494713526132e-1 7.586669511996e-1 4.433989706081e-1 5.024256346347e-1 1.754728808713e-1 5.034265702275e-1 4.798647286104e-2 3.364744655231e-2 2.521218192452e-3 3.305014826019e-2 4.656800760051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019581308437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999901646675e-1 5.064889679610e-1 4.525468313519e-1 7.578417826728e-1 4.828897100635e-1 5.002086062757e-1 1.848636525827e-1 4.734100511704e-1 4.714871021907e-2 3.351779087096e-2 6.133190306626e-3 2.765176908322e-2 4.689008121134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994041366396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991912586296e-1 5.827784400159e-1 3.912311139894e-1 5.884424436596e-1 4.106511798523e-1 5.373014313338e-1 2.917465645457e-1 5.095187014889e-1 4.930000414776e-2 6.299604683376e-2 5.968933375981e-2 5.608850494287e-2 5.510634319679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996859449244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751221387040e-1 5.199863169835e-1 4.492516827901e-1 7.569752689575e-1 4.438637677423e-1 4.991412580140e-1 1.806984162517e-1 5.054735850439e-1 4.757089100077e-2 3.393766602415e-2 2.488502586381e-3 3.519110924154e-2 4.715884590382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007963160191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885103886816e-1 5.140852484068e-1 4.716104318659e-1 7.545429374540e-1 4.416831293644e-1 4.699593965810e-1 1.834280389832e-1 5.224831782778e-1 4.582679190347e-2 2.535000411320e-2 5.869598372662e-3 3.549363188548e-2 4.912038430123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974904860235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943370324652e-1 5.871385471435e-1 3.978598903387e-1 5.790180004064e-1 3.849396008795e-1 5.444060018409e-1 2.829891299121e-1 5.261430149891e-1 5.041107667245e-2 5.612777686928e-2 6.256716953887e-2 5.761924209423e-2 5.134837708440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036231046196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168940680912e-1 4.969570394757e-1 4.746896499566e-1 7.691602922709e-1 4.716299298690e-1 4.695494103800e-1 1.827536646571e-1 4.946128007839e-1 4.613770651573e-2 2.679821072215e-2 9.332781073914e-3 2.935721883051e-2 4.835827356908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021472619673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951594472485e-1 5.091635517867e-1 4.490973965938e-1 7.690979956321e-1 4.702149545550e-1 4.990230289863e-1 1.756400160298e-1 4.885285093371e-1 4.719917962404e-2 3.623633986803e-2 5.173655115666e-3 2.903520375744e-2 4.790334113834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006234154870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821547629741e-1 5.144157853230e-1 4.437703131501e-1 7.738287048829e-1 4.534651090553e-1 4.999623297642e-1 1.725437021789e-1 5.000485022733e-1 4.663488117151e-2 3.432195889815e-2 1.650460061310e-3 3.567251446661e-2 4.776513067097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999972914069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797712216349e-1 5.164887348049e-1 4.478051053039e-1 7.521504458567e-1 4.551633503149e-1 4.980740457723e-1 1.837775470275e-1 4.988425877833e-1 4.661307033826e-2 3.512527245906e-2 3.232119338239e-3 3.553022003777e-2 4.739919339707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992525614650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780952513341e-1 5.195643877788e-1 4.466882707144e-1 7.511725746865e-1 4.438496882911e-1 5.078816762941e-1 1.791571992147e-1 5.003401857318e-1 4.917654341077e-2 3.375975089551e-2 2.532978172375e-3 3.415599882282e-2 4.615110930311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985154986279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898136629790e-1 5.862793248477e-1 3.847759959307e-1 5.937088105379e-1 3.908093191684e-1 5.467288716904e-1 2.888679264092e-1 5.213803379975e-1 5.063415196377e-2 6.171074207192e-2 5.831345179310e-2 5.676833292420e-2 5.536405796542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980837050683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960409548012e-1 5.853031929601e-1 3.945886499715e-1 5.777588065504e-1 3.942176693072e-1 5.437778720846e-1 2.894366854902e-1 5.201445757404e-1 5.016284343887e-2 5.827400424424e-2 6.480920475536e-2 5.501792129329e-2 5.130467004615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014604065227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930561704477e-1 5.109236201478e-1 4.761149689753e-1 7.605190265542e-1 4.470483008928e-1 4.659324536687e-1 1.824806200768e-1 5.175980031986e-1 4.597319011548e-2 2.508595707000e-2 5.851565140614e-3 3.529842284664e-2 4.872176609242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996401079712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801584167599e-1 5.173652656455e-1 4.483218733050e-1 7.550768969895e-1 4.479113593302e-1 5.027753294192e-1 1.783131364250e-1 5.026936123840e-1 4.776518904490e-2 3.302697110343e-2 2.580355243344e-3 3.378923386481e-2 4.662344019714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997082225788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791896793233e-1 5.184294016985e-1 4.409001959981e-1 7.563084501261e-1 4.437844260015e-1 5.086477106236e-1 1.765073264444e-1 5.094215579494e-1 4.719086412811e-2 3.301071545251e-2 2.074011450139e-3 3.336923510886e-2 4.824865148392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010946865915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918792011717e-1 5.108489077839e-1 4.424319813868e-1 7.535306004278e-1 4.715189328755e-1 5.116688920594e-1 1.845335688252e-1 4.833433406471e-1 4.784743412171e-2 3.315565058311e-2 5.437124094458e-3 2.791113159470e-2 4.684010034395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995126356598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796973447269e-1 5.179588503061e-1 4.504180447421e-1 7.541046458391e-1 4.402840879865e-1 5.063183733954e-1 1.773492649362e-1 5.046049179492e-1 4.833241680237e-2 3.346055706448e-2 2.788072284220e-3 3.332367685504e-2 4.648610371085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994268126455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831180230758e-1 5.168414097680e-1 4.429615670601e-1 7.501136342473e-1 4.567754783438e-1 5.009382186835e-1 1.805616802064e-1 4.998155611322e-1 4.543247814766e-2 3.283150454309e-2 3.981863695053e-3 3.241996405116e-2 4.847674350066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977821843996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941970949723e-1 5.855979396561e-1 4.323037524140e-1 5.477576717881e-1 3.900428744705e-1 4.949099593609e-1 2.989503991841e-1 5.565491883995e-1 5.011630605572e-2 4.381124958106e-2 7.255639868839e-2 6.458381869335e-2 4.644519073243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018101160477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941405583512e-1 5.109921751955e-1 4.666176317429e-1 7.549074351005e-1 4.694668620788e-1 4.955504482156e-1 1.854416745354e-1 4.796060193940e-1 4.732436494572e-2 3.213573025573e-2 7.349868315045e-3 2.784332334649e-2 4.672506900064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998518261610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777396715520e-1 5.192357062973e-1 4.453255457060e-1 7.594131223936e-1 4.449022339427e-1 5.055132243404e-1 1.750663313397e-1 5.071116321545e-1 4.766311237828e-2 3.437520482047e-2 1.937440895780e-3 3.263068838648e-2 4.760434740284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001819476241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815747119888e-1 5.154802329609e-1 4.515849981302e-1 7.617075637708e-1 4.433180167998e-1 5.013471735135e-1 1.791505033954e-1 5.031408734149e-1 4.777718095353e-2 3.446670889820e-2 2.952137547464e-3 3.304018987341e-2 4.627918499397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995381160434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792810641942e-1 5.174118431740e-1 4.422111904485e-1 7.534334987201e-1 4.531028989531e-1 5.066134664989e-1 1.805587858049e-1 4.972832048182e-1 4.734942216085e-2 3.533374013114e-2 3.337598550792e-3 3.257346222404e-2 4.689098475527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019985265409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966872289302e-1 5.068470872043e-1 4.649930532021e-1 7.693424541036e-1 4.504687768222e-1 5.017214536243e-1 1.782331928963e-1 4.884269423368e-1 4.946479985515e-2 3.330230796095e-2 5.664896493307e-3 2.903875526421e-2 4.579431671572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002205453680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834021387176e-1 5.158861066683e-1 4.525654383130e-1 7.631757492419e-1 4.410969298248e-1 5.066497463526e-1 1.717417481784e-1 5.017700823237e-1 4.949820370998e-2 3.668539552802e-2 1.715574294623e-3 3.261226657925e-2 4.540607394806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997598174978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769383492257e-1 5.189547998212e-1 4.484590146134e-1 7.576352135205e-1 4.483931010550e-1 4.996235620155e-1 1.763392895373e-1 5.060758364123e-1 4.671933509770e-2 3.521592808884e-2 2.600491897971e-3 3.289582930127e-2 4.774742439185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015453086071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920587051473e-1 5.110030757914e-1 4.464501067703e-1 7.569112286831e-1 4.780918453736e-1 5.083497305864e-1 1.830094874561e-1 4.779404228572e-1 4.779107409616e-2 3.380454881708e-2 5.827047587831e-3 2.716704386787e-2 4.704876903686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998806424157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818581742443e-1 5.167829789625e-1 4.443356863751e-1 7.630158793386e-1 4.494167712016e-1 5.026426274597e-1 1.736201002341e-1 5.036116697474e-1 4.667817887132e-2 3.348405767785e-2 1.917327900596e-3 3.336683998128e-2 4.807613216259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998129570094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825592973974e-1 5.157143674715e-1 4.442006195256e-1 7.640675319992e-1 4.511377930485e-1 5.025740254669e-1 1.724453777633e-1 5.029881739068e-1 4.675524953928e-2 3.308845044343e-2 2.103539664295e-3 3.302372620737e-2 4.747141766047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998142174312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808830541867e-1 5.168461462473e-1 4.474549986930e-1 7.555253996311e-1 4.426931271906e-1 5.031495906529e-1 1.794181034727e-1 5.084373052915e-1 4.749046084545e-2 3.177722310642e-2 2.802236644412e-3 3.449757258859e-2 4.716695576102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987364807713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938053928183e-1 5.855714267444e-1 3.984507092218e-1 5.936480779126e-1 3.827206033413e-1 5.398876954096e-1 2.879176744263e-1 5.230512606421e-1 5.145002910195e-2 5.861128856876e-2 5.802249836221e-2 6.034891865532e-2 5.387923250824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975023224539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943187554744e-1 5.861297175825e-1 3.789566805013e-1 5.800318979292e-1 4.014290129135e-1 5.514883258015e-1 2.839518487201e-1 5.218480580586e-1 4.836466970678e-2 6.115543382067e-2 6.372045700170e-2 5.079288606182e-2 5.283548096660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015436776988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921929311959e-1 5.100113821134e-1 4.630852578248e-1 7.690941407177e-1 4.493138493058e-1 4.792547102472e-1 1.757950612892e-1 5.158733926802e-1 4.646784618832e-2 2.647673078916e-2 4.150786233995e-3 3.430006711237e-2 4.942062128973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996028890434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763699497278e-1 5.191253132496e-1 4.526387160236e-1 7.520182190372e-1 4.430493155127e-1 4.980867878361e-1 1.806258016195e-1 5.076157253930e-1 4.733413500561e-2 3.474527766860e-2 2.916936625257e-3 3.456823685951e-2 4.693447587546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021590603403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004308762891e-1 5.058825672729e-1 4.612878331013e-1 7.658714190223e-1 4.562972025317e-1 4.801646848628e-1 1.765386331145e-1 5.115333134206e-1 4.624758087413e-2 2.680727430267e-2 3.798180938886e-3 3.680923625207e-2 4.992180142034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016137807644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969765946966e-1 5.084260292015e-1 4.426357845709e-1 7.669060438516e-1 4.686851989643e-1 5.107701824322e-1 1.749712616489e-1 4.846534030451e-1 4.889278996576e-2 3.343503558699e-2 3.483523235504e-3 2.938984607063e-2 4.691211437372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998002618103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791053561795e-1 5.175331820065e-1 4.503793286785e-1 7.616783980989e-1 4.393373211059e-1 5.047461991301e-1 1.760890055044e-1 5.051020711566e-1 4.847263706535e-2 3.431321553144e-2 2.145023598242e-3 3.292532428790e-2 4.617555576020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997769719541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791244462106e-1 5.177758702668e-1 4.406603640875e-1 7.629978560322e-1 4.475518717470e-1 5.053749722418e-1 1.722931226750e-1 5.080978771512e-1 4.684857552457e-2 3.459383975449e-2 1.694200648883e-3 3.266171614307e-2 4.809500705773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985136553471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863875297094e-1 5.864435063364e-1 4.044245255279e-1 5.899535607953e-1 3.829752661062e-1 5.329844443324e-1 2.972863440032e-1 5.201812975676e-1 5.197875939697e-2 5.905972412777e-2 5.826876337353e-2 6.086572793198e-2 5.432710426264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014091756202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967385804153e-1 5.076376385934e-1 4.511551226370e-1 7.555138271620e-1 4.666465695721e-1 5.027810086214e-1 1.836490363980e-1 4.872599324217e-1 4.749886114974e-2 3.293450936430e-2 5.098004924580e-3 2.964250866169e-2 4.753615628113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992661814076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772358240508e-1 5.195161386656e-1 4.420332011327e-1 7.534615956656e-1 4.449023268760e-1 5.085594786904e-1 1.783890011069e-1 5.053129927132e-1 4.803149134398e-2 3.323761625708e-2 2.609789242266e-3 3.266282857749e-2 4.670952975350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992964578634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768403688491e-1 5.185560854505e-1 4.514046123678e-1 7.531526616021e-1 4.355219387195e-1 5.007795561207e-1 1.808155338248e-1 5.126274921674e-1 4.781642833308e-2 3.226775206789e-2 2.830198988446e-3 3.354680188363e-2 4.680514825913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017235217811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971889612440e-1 5.077656644031e-1 4.469825753820e-1 7.514710845947e-1 4.822075969417e-1 5.064782719470e-1 1.898265327016e-1 4.740357929012e-1 4.707685777494e-2 3.370165121074e-2 7.337661306036e-3 2.636106096147e-2 4.680150644278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976629967115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893630843909e-1 5.869284646524e-1 3.824055502548e-1 5.655834931101e-1 4.129200022853e-1 5.482043150838e-1 2.985065659776e-1 5.135370360745e-1 4.803187838288e-2 6.170344844801e-2 6.751513427491e-2 5.048538894990e-2 5.144560522950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015096971171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935030352659e-1 5.099926972559e-1 4.634877377874e-1 7.613203436677e-1 4.451838886819e-1 4.815508174076e-1 1.785894344868e-1 5.193184346119e-1 4.662856136447e-2 2.632476848705e-2 4.718660670886e-3 3.560795686948e-2 4.887063461389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997413916253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798312860893e-1 5.182309877930e-1 4.433421217075e-1 7.561139822117e-1 4.425835645254e-1 5.065086226996e-1 1.792406267519e-1 5.051571041983e-1 4.814144935614e-2 3.323506302899e-2 2.843613796532e-3 3.505337762693e-2 4.713211646763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994215553012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789916372254e-1 5.184484060567e-1 4.452367953700e-1 7.600052881851e-1 4.481816796134e-1 5.061349533426e-1 1.726425313689e-1 5.032681684301e-1 4.743686817719e-2 3.228347869829e-2 1.943731467996e-3 3.252509808163e-2 4.711691699424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999619521665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820908774329e-1 5.164412452670e-1 4.509662816669e-1 7.570369654380e-1 4.479613290103e-1 4.982021740585e-1 1.795625002627e-1 5.039452861601e-1 4.658119837900e-2 3.235569114557e-2 3.210278934788e-3 3.352303003809e-2 4.774266387062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999120894461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827288956479e-1 5.155817444685e-1 4.542948994593e-1 7.539112155132e-1 4.435879978414e-1 4.948784959110e-1 1.811657946799e-1 5.074887623282e-1 4.717539186069e-2 3.224784997093e-2 3.912900026587e-3 3.505638232549e-2 4.709056442803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018166667774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986289622711e-1 5.062987116966e-1 4.885823387822e-1 7.456763504697e-1 4.500691514573e-1 4.559784102427e-1 1.950064986821e-1 5.165645398783e-1 4.487026235922e-2 2.441303326853e-2 8.109615615520e-3 3.614067647189e-2 4.782811657937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992389487703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800658368184e-1 5.180875895505e-1 4.410457110656e-1 7.499229116445e-1 4.488923039232e-1 5.032753698115e-1 1.795388681090e-1 5.066638417973e-1 4.596253304277e-2 3.266037064514e-2 2.941286608447e-3 3.429964347654e-2 4.903322121045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995747423708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817109077167e-1 5.171225842268e-1 4.493559831113e-1 7.617483392654e-1 4.452183145903e-1 5.027219946609e-1 1.715332815992e-1 5.048012588361e-1 4.764408166132e-2 3.201238102886e-2 2.117821477513e-3 3.283992256450e-2 4.692055296947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997762265102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830774258932e-1 5.153829873125e-1 4.545497097149e-1 7.574091883189e-1 4.491352097904e-1 4.966594228197e-1 1.784723039177e-1 4.998525944207e-1 4.748821471761e-2 3.160456558161e-2 3.632053984414e-3 3.428222107601e-2 4.621636755471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997293067553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832472937410e-1 5.158664982180e-1 4.480850616336e-1 7.572334619939e-1 4.472219264170e-1 5.000384666160e-1 1.779352627934e-1 5.057003712657e-1 4.685767903378e-2 3.109167842419e-2 3.544605216365e-3 3.320952552315e-2 4.726123667729e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996486039763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212281082654e0 4.019683260051e-1 1.173923011948e0 1.139511654074e0 1.872905858928e0 1.418349591752e-1 7.604726130246e-2 -6.970743776577e-2 5.242378807354e-3 1.670973589436e-2 1.256795206709e-2 9.587368530374e-3 3.613888142516e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994030824669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217266769136e0 3.989245688502e-1 1.693613803548e0 1.131005886070e0 1.357008081570e0 -1.458171632305e-2 7.425184409775e-2 8.908836422028e-2 4.046208979574e-3 1.121237038230e-2 1.261144024110e-2 1.472430357897e-2 4.858900317402e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982789582187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199985317045e0 4.092581705493e-1 1.698228062515e0 1.128526053715e0 1.340494737873e0 -1.248670670717e-2 7.549423525847e-2 9.570534577141e-2 3.880422563393e-3 1.136927041908e-2 1.279362180262e-2 1.498528371898e-2 4.555767662518e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989440918843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201841215524e0 4.076657086140e-1 1.159713419829e0 1.142987489106e0 1.870570746540e0 1.475157191607e-1 7.783228593643e-2 -6.684184655389e-2 5.132667429302e-3 1.728470076130e-2 1.249557844636e-2 9.800185290394e-3 3.443048759155e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993798969624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223046622562e0 3.962883418478e-1 1.692954257624e0 1.138520236641e0 1.345077455508e0 -1.372828881114e-2 7.520725487431e-2 8.928043693709e-2 4.019543854850e-3 1.110682843066e-2 1.255714946221e-2 1.470090765652e-2 4.768223036983e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988681798676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208192488875e0 4.039071547193e-1 1.691566041282e0 1.128455189393e0 1.349254554672e0 -1.126719571631e-2 7.611775358012e-2 9.450929132942e-2 4.200966468086e-3 1.123514931478e-2 1.289485060421e-2 1.477492068234e-2 4.840633471404e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996648955691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230160755357e0 3.929466369045e-1 1.171708527192e0 1.143413782000e0 1.866961645024e0 1.387616367185e-1 7.340548547433e-2 -6.750690699329e-2 5.049042018556e-3 1.621420656238e-2 1.266781238455e-2 9.058097930715e-3 3.808235118156e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991793532180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216215364501e0 4.019073497504e-1 1.660378885627e0 1.125020062740e0 1.390105210056e0 -4.993571650184e-3 7.650272796517e-2 7.872770550442e-2 3.772266780785e-3 1.145591705496e-2 1.247349595266e-2 1.543046284254e-2 4.797655053570e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947441278105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153510261267e0 4.345312914301e-1 1.114199563097e0 1.115009756157e0 1.838216120262e0 1.944225813283e-1 8.843403048531e-2 -4.296490757338e-2 5.386643213177e-3 1.751453977518e-2 1.532412382152e-2 9.582196838385e-3 4.275078004369e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981987106341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200079379245e0 4.100612509751e-1 1.667158937631e0 1.127154445059e0 1.361882794238e0 -3.609817356077e-3 8.032377923425e-2 9.027810141749e-2 4.002728764609e-3 1.148828615054e-2 1.259723932273e-2 1.562847042874e-2 4.941511230867e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983105759216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208101811357e0 4.057869223521e-1 1.678621253001e0 1.119307187246e0 1.372109074665e0 -8.136665502713e-3 7.644068325350e-2 8.362820586908e-2 3.774689556560e-3 1.140567674284e-2 1.247500747307e-2 1.510206204194e-2 4.489851160688e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981955445960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200626718587e0 4.089034839087e-1 1.709368212098e0 1.115569432289e0 1.332874984906e0 -1.324508971235e-2 7.780446426884e-2 1.016707624514e-1 4.107715930573e-3 1.123474361661e-2 1.312412597376e-2 1.506218550409e-2 4.853706137364e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971288576155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189376706940e0 4.163045509122e-1 1.676560680726e0 1.117464947365e0 1.346504994171e0 -4.181971102517e-3 7.921858450275e-2 1.015624849290e-1 4.034968313147e-3 1.157319297528e-2 1.303702295307e-2 1.517981400743e-2 4.652599463081e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964728843582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174957463603e0 4.233531078809e-1 1.676691299775e0 1.113566135503e0 1.336069968369e0 1.154672712713e-4 8.113530001892e-2 1.095808303855e-1 4.084127770605e-3 1.151942080111e-2 1.372893992719e-2 1.515321824374e-2 4.773564032902e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003875596662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236943903669e0 3.888922587354e-1 1.693142892183e0 1.150528078152e0 1.356879862250e0 -1.778912481707e-2 7.026306623079e-2 7.879269557582e-2 3.935366367476e-3 1.095461984380e-2 1.211744830910e-2 1.437668708109e-2 4.837843081991e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979903787069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202581390487e0 4.076246153394e-1 1.156518833301e0 1.127060238302e0 1.853515540138e0 1.590235976232e-1 7.997210467669e-2 -5.540777721629e-2 5.307387963108e-3 1.680943643416e-2 1.357823362272e-2 9.198114805790e-3 4.122071592378e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983271097180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206813640873e0 4.053385478705e-1 1.167329531088e0 1.131248829124e0 1.853529265589e0 1.545170981429e-1 7.646767020246e-2 -6.036781855682e-2 5.293024818379e-3 1.648780992501e-2 1.335090131738e-2 9.252551497966e-3 4.010045287898e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964602047297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174571020231e0 4.232042315961e-1 1.668011565413e0 1.126395583697e0 1.329369210519e0 2.913978287070e-3 8.070123520507e-2 1.099571051994e-1 4.262394748011e-3 1.160649256361e-2 1.363570807806e-2 1.512442663591e-2 4.849095124477e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.286777771106e-2" y3="-1.436905142995e-2" z3="2.702568649130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188163150172e0" y3="6.951836589746e-1" z3="-9.484349526900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152470694424e0" y3="2.141787156592e0" z3="-3.474888679667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.221935761228e-2" y3="2.891806621416e0" z3="5.705451113670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515036911730e0" y3="-4.163188945779e-3" z3="6.846747517445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270198071977e0" y3="6.828302526394e-1" z3="-2.285120673528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276979960939e0" y3="2.195363729241e0" z3="-1.505281172332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516428454406e0" y3="2.870547764660e0" z3="1.610295725772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950256932617e0" y3="1.759554432624e-2" z3="3.430742139134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709045002683e0" y3="7.210295051983e-1" z3="-1.037949345071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687181198823e0" y3="2.144137887493e0" z3="-8.491503203380e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906377061188e0" y3="2.892156979404e0" z3="-2.182506947103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377056086705e0" y3="-1.496395273561e-2" z3="-5.275704647495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180451272947e0" y3="6.879848869295e-1" z3="-1.324965161966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212040770341e0" y3="2.141701622462e0" z3="-3.632910354016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401784781409e0" y3="2.873028640499e0" z3="3.467747025995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883069435206e0" y3="-1.696850921686e-2" z3="1.032246708903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649240989040e0" y3="6.841765477374e-1" z3="-2.304244875559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661302311811e0" y3="2.188292354586e0" z3="-8.515268276299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864362143439e0" y3="2.852928920512e0" z3="3.784118799065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230374324070e1" y3="-1.059563107321e-2" z3="2.193225235934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106742564133e1" y3="7.019607597208e-1" z3="2.238018072120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525037658e1" y3="2.138998735995e0" z3="3.662781056259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227552023952e1" y3="2.861735405053e0" z3="4.072186511305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472020003094e1" y3="1.595886337559e-2" z3="-4.323599682900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351770988712e1" y3="6.941561140833e-1" z3="1.082256052400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347111280742e1" y3="2.151673917933e0" z3="-4.839497007402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474297694969e1" y3="2.903515906090e0" z3="-1.329372430360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724515959916e1" y3="-2.819516510015e-2" z3="-3.436300809321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593929927620e1" y3="7.383839970229e-1" z3="-4.065361021466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599505148762e1" y3="2.169143485964e0" z3="-1.534330214144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719447760237e1" y3="2.837488866170e0" z3="-7.994724009820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969592270667e1" y3="2.581286314883e-2" z3="8.180270395482e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846888079407e1" y3="7.396652796004e-1" z3="-1.472481100891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842685513492e1" y3="2.116964030659e0" z3="-1.638358171849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966078606436e1" y3="2.880420087103e0" z3="-2.988601661026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.523710835392e-2" y3="4.244550708812e0" z3="3.288777739520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234135547045e0" y3="4.957418271758e0" z3="3.447836348072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230423558842e0" y3="6.384025919251e0" z3="5.097037904355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.945258943104e-4" y3="7.093557765206e0" z3="5.621677302710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497279506471e0" y3="4.273565897206e0" z3="3.792030100410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255741273459e0" y3="4.977112459409e0" z3="4.705501073831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244306130444e0" y3="6.376200892876e0" z3="5.428709096189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478033970560e0" y3="7.111217810963e0" z3="4.123421784180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935672137937e0" y3="4.284595533593e0" z3="1.956101036404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722080774101e0" y3="4.977839473696e0" z3="3.875641609659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732307694260e0" y3="6.401059733683e0" z3="3.408593002549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927977002508e0" y3="7.068385390471e0" z3="8.189160682609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387234547594e0" y3="4.237287416892e0" z3="2.526503212830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151465761399e0" y3="4.960135300215e0" z3="2.395555339708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165828788842e0" y3="6.380792196844e0" z3="1.694427493438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391198435340e0" y3="7.049936723119e0" z3="7.816903919001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844364765173e0" y3="4.254900201263e0" z3="5.479212385607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612923385569e0" y3="4.953965801190e0" z3="4.349246718154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609857411051e0" y3="6.359995716260e0" z3="3.097898427112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850604947009e0" y3="7.050204620920e0" z3="2.768578386145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229690607099e1" y3="4.256234644765e0" z3="5.501273937603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107204314419e1" y3="4.970249059339e0" z3="6.351878380294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105691154331e1" y3="6.391312184526e0" z3="5.058821567868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230513608631e1" y3="7.118267956892e0" z3="4.192444509326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475479307116e1" y3="4.306225439850e0" z3="2.590000548390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354510441551e1" y3="4.983918879234e0" z3="4.750399456438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354273454309e1" y3="6.397714356993e0" z3="4.960771385497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477063621450e1" y3="7.098903822090e0" z3="3.610421681801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721955786417e1" y3="4.268912906500e0" z3="6.483605600523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598552124385e1" y3="4.987943682350e0" z3="1.990384344590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597589643681e1" y3="6.387978698588e0" z3="2.439105346428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718641864047e1" y3="7.125896542742e0" z3="-6.607083747043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967852609586e1" y3="4.273984043836e0" z3="1.277685468213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843652797452e1" y3="4.938255662714e0" z3="1.436372053431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848448004546e1" y3="6.383175277663e0" z3="-2.003523502303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968810196088e1" y3="7.107870191965e0" z3="3.537951092019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.727091354731e-2" y3="8.492378934195e0" z3="4.051312146341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227466699942e0" y3="9.222525543793e0" z3="3.786829409413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228502853843e0" y3="1.065598673122e1" z3="2.544761559491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.121369620662e-2" y3="1.137637363980e1" z3="5.601888273020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454038073089e0" y3="8.474908335003e0" z3="2.074763473966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200053310303e0" y3="9.166435588982e0" z3="1.387550822605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219556214207e0" y3="1.063943099891e1" z3="-2.032345982723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491048603345e0" y3="1.135643206807e1" z3="-2.494695925982e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900430722240e0" y3="8.458881440681e0" z3="-3.637337110461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632514404620e0" y3="9.205307528792e0" z3="-2.460616248245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687512192397e0" y3="1.065350284474e1" z3="-1.456114266597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914130198538e0" y3="1.133669651836e1" z3="1.383295948391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417313713597e0" y3="8.474930419540e0" z3="-2.420205123204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157889530291e0" y3="9.237085897069e0" z3="-3.949662047436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152523418383e0" y3="1.064664484363e1" z3="1.770829264472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362068245486e0" y3="1.131630358754e1" z3="1.895796928789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838459451924e0" y3="8.451565543632e0" z3="-1.490018667463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622136264744e0" y3="9.221284809727e0" z3="4.395040845525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613244067826e0" y3="1.059353545633e1" z3="1.310536003049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857801698219e0" y3="1.131186316661e1" z3="1.601279452829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232330269884e1" y3="8.451237519124e0" z3="5.311334042441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111108522093e1" y3="9.192639880165e0" z3="-2.828137810700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108183411079e1" y3="1.064223448040e1" z3="-2.222907513350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228460634559e1" y3="1.134589575851e1" z3="5.512533411259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479377449029e1" y3="8.495373084456e0" z3="9.448530132320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355585578306e1" y3="9.124573237840e0" z3="-2.539618995405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353563361464e1" y3="1.069078546387e1" z3="-2.911325760801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477330272200e1" y3="1.138032890215e1" z3="-1.432473657545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721356603087e1" y3="8.558144623457e0" z3="1.814566892685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598535053287e1" y3="9.236777174789e0" z3="7.704732492491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598798304221e1" y3="1.066549229829e1" z3="9.339344175607e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722390138313e1" y3="1.134071660627e1" z3="1.101639331482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966074596215e1" y3="8.514301082142e0" z3="3.796267542550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842459516627e1" y3="9.231978088405e0" z3="2.989945052931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842739222668e1" y3="1.065727640687e1" z3="2.839093312252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967141713591e1" y3="1.136511403834e1" z3="2.765882122827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.939147539495e-3" y3="1.275570040226e1" z3="-3.551055841433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207216193262e0" y3="1.349847367433e1" z3="1.091849833879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228412600345e0" y3="1.490599129977e1" z3="3.436512666831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.782172765072e-2" y3="1.563875845762e1" z3="-3.388602728334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493377759747e0" y3="1.275214314481e1" z3="6.572008147735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259482343764e0" y3="1.344571558510e1" z3="-2.945807104684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279647147394e0" y3="1.492377004876e1" z3="-3.658893029278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488922985958e0" y3="1.562650118720e1" z3="7.493731229850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911935655619e0" y3="1.274912082040e1" z3="3.104433923236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690021778916e0" y3="1.346428659185e1" z3="2.241820151493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681877557478e0" y3="1.490233787835e1" z3="2.429552255312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912267655015e0" y3="1.560157913406e1" z3="3.505377914918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372998696526e0" y3="1.273839528894e1" z3="3.519621897177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147755420366e0" y3="1.345455843513e1" z3="3.931600916251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151189088675e0" y3="1.487401993249e1" z3="3.797511874903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379387879901e0" y3="1.554942739337e1" z3="2.610994184986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847655872456e0" y3="1.272276041494e1" z3="2.463867582970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600936116193e0" y3="1.344238203873e1" z3="3.048284710767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583749624092e0" y3="1.484670761302e1" z3="2.177914378938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805521078528e0" y3="1.557322596762e1" z3="-1.625976657767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229327121796e1" y3="1.273852745958e1" z3="2.701667490171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106507757003e1" y3="1.341532753740e1" z3="2.400195159378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109209617543e1" y3="1.483014038857e1" z3="-9.954581292464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233468461008e1" y3="1.556537041491e1" z3="4.382280459773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472755735654e1" y3="1.277674812344e1" z3="1.749541814904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352595082530e1" y3="1.346659165099e1" z3="2.769187294960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352165286382e1" y3="1.490280755964e1" z3="2.360862807601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477015118399e1" y3="1.563448346442e1" z3="3.119383529006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725117086850e1" y3="1.278306491482e1" z3="-8.777508110124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596129875962e1" y3="1.353047750093e1" z3="-2.079297142493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599509565525e1" y3="1.494549666126e1" z3="3.260504149527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875225724e1" y3="1.562581569513e1" z3="3.838088258364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968128502696e1" y3="1.278832760011e1" z3="2.362315078835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847634970063e1" y3="1.351002665730e1" z3="2.132762593562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846173455317e1" y3="1.490603444473e1" z3="3.038660696158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969055608417e1" y3="1.561555687273e1" z3="2.508663682199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.055909038188e-3" y3="1.710192801852e1" z3="-1.155161971827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231168992427e0" y3="1.777007915453e1" z3="2.917526243925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216665981848e0" y3="1.918249116928e1" z3="3.176493347300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.075231902018e-2" y3="1.987558228356e1" z3="2.250803098587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472656637504e0" y3="1.702830147707e1" z3="2.309655486122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265761956708e0" y3="1.777092788117e1" z3="1.588791635495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263349949201e0" y3="1.915406986785e1" z3="2.528705535551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503861659586e0" y3="1.986800178466e1" z3="2.645718771726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901691917292e0" y3="1.700456426918e1" z3="3.211401755410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703155280719e0" y3="1.773165084993e1" z3="3.616410691228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717647364661e0" y3="1.916036187418e1" z3="3.152500946133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945573848393e0" y3="1.987801940787e1" z3="2.067442454487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398549713076e0" y3="1.697634255761e1" z3="-8.022458357928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120801987662e0" y3="1.772861302354e1" z3="-9.487935107768e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162484350100e0" y3="1.917590611725e1" z3="1.660492798016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383035941574e0" y3="1.985248892086e1" z3="9.599237429145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849006814942e0" y3="1.703245390293e1" z3="1.154821705268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641843452306e0" y3="1.773367797823e1" z3="7.659053121918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629972294696e0" y3="1.913207882859e1" z3="9.496813170118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861611774609e0" y3="1.983338181725e1" z3="1.201899931854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230514973163e1" y3="1.698518828411e1" z3="-2.832149348511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106097819384e1" y3="1.771874009107e1" z3="-4.681566767298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108306730722e1" y3="1.912095237279e1" z3="7.512539725557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231410560485e1" y3="1.984811287315e1" z3="1.098447061031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196965320e1" y3="1.703139336584e1" z3="2.304163256962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358831597120e1" y3="1.774066674231e1" z3="-1.832420393250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354540304965e1" y3="1.917927416433e1" z3="3.816737226495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475730865604e1" y3="1.987605355423e1" z3="3.475453112950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722512598956e1" y3="1.704421003349e1" z3="4.394458559528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599947960524e1" y3="1.774755474001e1" z3="3.257546123340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600595002503e1" y3="1.916244025551e1" z3="1.257398327791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721617016923e1" y3="1.984294999784e1" z3="7.859525208567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968602759332e1" y3="1.705217711743e1" z3="3.512712713812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845335636459e1" y3="1.775983782563e1" z3="4.324592459243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844564875587e1" y3="1.917097162014e1" z3="2.987885649328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967340761385e1" y3="1.989144739298e1" z3="2.358452630425e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.277827315788e-1" y3="1.653213801345e1" z3="-1.471737869003e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677383222148e0" y3="1.729775872702e1" z3="-1.302843180048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304755595229e1" y3="1.734190971029e1" z3="-1.485311694636e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391420544418e0" y3="1.413825758939e1" z3="-1.579434587531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042084099722e1" y3="1.510277491696e1" z3="-1.390663714293e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659532809452e1" y3="1.323910664144e1" z3="-1.306463675028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.150617251621e0" y3="9.762911811867e0" z3="-1.354580977529e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905159123910e0" y3="8.873079125173e0" z3="-1.576989337172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351848354824e1" y3="9.886553861517e0" z3="-1.479881059215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.107423177678e0" y3="8.734899162160e0" z3="-1.547433581234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043493229804e1" y3="8.709986897134e0" z3="-1.475521505521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788220804641e1" y3="6.769302405193e0" z3="-1.294086725322e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765894947663e0" y3="2.624055601569e0" z3="-1.568948830967e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.514941465229e0" y3="2.635029763680e0" z3="-1.523076134155e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394153532633e1" y3="2.630251809428e0" z3="-1.348276798901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.286628934070e0" y3="1.482397008120e0" z3="-1.433526977221e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768856181429e0" y3="1.525274794280e0" z3="-1.399197524916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658239234845e1" y3="2.469700070304e-1" z3="-1.606667444762e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0129,-.0144,.027;-1.1882,.6952,-.0948;-1.1525,2.1418,-.3475;.0322,2.8918,.0571;2.515,-.0042,.0685;1.2702,.6828,-.2285;1.277,2.1954,-.1505;2.5164,2.8705,.161;4.9503,.0176,.0343;3.709,.721,-.0104;3.6872,2.1441,-.0085;4.9064,2.8922,-.2183;7.3771,-.015,-.0528;6.1805,.688,-.1325;6.212,2.1417,-.3633;7.4018,2.873,.0347;9.8831,-.017,.1032;8.6492,.6842,-.2304;8.6613,2.1883,-.0852;9.8644,2.8529,.3784;12.3037,-.0106,.2193;11.0674,.702,.2238;11.0653,2.139,.3663;12.2755,2.8617,.4072;14.7202,.016,-.0432;13.5177,.6942,.1082;13.4711,2.1517,-.0484;14.743,2.9035,-.1329;17.2452,-.0282,-.3436;15.9393,.7384,-.4065;15.9951,2.1691,-.1534;17.1945,2.8375,-.0799;19.6959,.0258,.0082;18.4689,.7397,-.1472;18.4269,2.117,-.1638;19.6608,2.8804,-.2989;.0152,4.2446,.3289;-1.2341,4.9574,.3448;-1.2304,6.384,.5097;-.0007,7.0936,.5622;2.4973,4.2736,.3792;1.2557,4.9771,.4706;1.2443,6.3762,.5429;2.478,7.1112,.4123;4.9357,4.2846,.1956;3.7221,4.9778,.3876;3.7323,6.4011,.3409;4.928,7.0684,.0819;7.3872,4.2373,.2527;6.1515,4.9601,.2396;6.1658,6.3808,.1694;7.3912,7.0499,.0782;9.8444,4.2549,.5479;8.6129,4.954,.4349;8.6099,6.36,.3098;9.8506,7.0502,.2769;12.2969,4.2562,.5501;11.072,4.9702,.6352;11.0569,6.3913,.5059;12.3051,7.1183,.4192;14.7548,4.3062,.259;13.5451,4.9839,.475;13.5427,6.3977,.4961;14.7706,7.0989,.361;17.2196,4.2689,.0648;15.9855,4.9879,.199;15.9759,6.388,.2439;17.1864,7.1259,-.0661;19.6785,4.274,.1278;18.4365,4.9383,.1436;18.4845,6.3832,-.02;19.6881,7.1079,.3538;-.0273,8.4924,.4051;-1.2275,9.2225,.3787;-1.2285,10.656,.2545;-.0212,11.3764,.056;2.454,8.4749,.2075;1.2001,9.1664,.0139;1.2196,10.6394,-.2032;2.491,11.3564,-.0025;4.9004,8.4589,-.3637;3.6325,9.2053,-.2461;3.6875,10.6535,-.0146;4.9141,11.3367,.1383;7.4173,8.4749,-.242;6.1579,9.2371,-.395;6.1525,10.6466,.0177;7.3621,11.3163,.1896;9.8385,8.4516,-.149;8.6221,9.2213,.044;8.6132,10.5935,.1311;9.8578,11.3119,.1601;12.3233,8.4512,.0531;11.1111,9.1926,-.2828;11.0818,10.6422,-.0222;12.2846,11.3459,.0551;14.7938,8.4954,.0945;13.5559,9.1246,-.254;13.5356,10.6908,-.2911;14.7733,11.3803,-.0143;17.2136,8.5581,.1815;15.9854,9.2368,.077;15.988,10.6655,.0093;17.2239,11.3407,.1102;19.6607,8.5143,.3796;18.4246,9.232,.299;18.4274,10.6573,.2839;19.6714,11.3651,.2766;-.0079,12.7557,-.0355;-1.2072,13.4985,.1092;-1.2284,14.906,.0344;-.0178,15.6388,-.3389;2.4934,12.7521,.0657;1.2595,13.4457,-.2946;1.2796,14.9238,-.3659;2.4889,15.6265,.0749;4.9119,12.7491,.3104;3.69,13.4643,.2242;3.6819,14.9023,.243;4.9123,15.6016,.3505;7.373,12.7384,.352;6.1478,13.4546,.3932;6.1512,14.874,.3798;7.3794,15.5494,.2611;9.8477,12.7228,.2464;8.6009,13.4424,.3048;8.5837,14.8467,.2178;9.8055,15.5732,-.1626;12.2933,12.7385,.2702;11.0651,13.4153,.24;11.0921,14.8301,-.0995;12.3347,15.5654,.0438;14.7276,12.7767,.175;13.526,13.4666,.2769;13.5217,14.9028,.2361;14.7702,15.6345,.3119;17.2512,12.7831,-.0878;15.9613,13.5305,-.0208;15.9951,14.9455,.3261;17.2188,15.6258,.3838;19.6813,12.7883,.2362;18.4763,13.51,.2133;18.4617,14.906,.3039;19.6906,15.6156,.2509;-.0011,17.1019,-.1155;-1.2312,17.7701,.2918;-1.2167,19.1825,.3176;.0208,19.8756,.2251;2.4727,17.0283,.231;1.2658,17.7709,.1589;1.2633,19.1541,.2529;2.5039,19.868,.2646;4.9017,17.0046,.3211;3.7032,17.7317,.3616;3.7176,19.1604,.3153;4.9456,19.878,.2067;7.3985,16.9763,-.0802;6.1208,17.7286,-.0095;6.1625,19.1759,.166;7.383,19.8525,.096;9.849,17.0325,.0115;8.6418,17.7337,.0766;8.63,19.1321,.095;9.8616,19.8334,.1202;12.3051,16.9852,-.2832;11.061,17.7187,-.0468;11.0831,19.121,.0751;12.3141,19.8481,.1098;14.792,17.0314,.2304;13.5883,17.7407,-.1832;13.5454,19.1793,.0382;14.7573,19.8761,.0348;17.2251,17.0442,.4394;15.9995,17.7476,.3258;16.006,19.1624,.1257;17.2162,19.8429,.0786;19.686,17.0522,.3513;18.4534,17.7598,.4325;18.4456,19.171,.2988;19.6734,19.8914,.2358;-.1278,16.5321,-1.4717;6.6774,17.2978,-1.3028;13.0476,17.3419,-1.4853;1.3914,14.1383,-1.5794;10.4208,15.1028,-1.3907;16.5953,13.2391,-1.3065;1.1506,9.7629,-1.3546;6.9052,8.8731,-1.577;13.5185,9.8866,-1.4799;4.1074,8.7349,-1.5474;10.4349,8.71,-1.4755;17.8822,6.7693,-1.2941;-1.7659,2.6241,-1.5689;5.5149,2.635,-1.5231;13.9415,2.6303,-1.3483;1.2866,1.4824,-1.4335;8.7689,1.5253,-1.3992;16.5824,.247,-1.6067;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="151">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.286777771106e-2" y3="-1.436905142995e-2" z3="2.702568649130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188163150172e0" y3="6.951836589746e-1" z3="-9.484349526900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152470694424e0" y3="2.141787156592e0" z3="-3.474888679667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.221935761228e-2" y3="2.891806621416e0" z3="5.705451113670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515036911730e0" y3="-4.163188945779e-3" z3="6.846747517445e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270198071977e0" y3="6.828302526394e-1" z3="-2.285120673528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276979960939e0" y3="2.195363729241e0" z3="-1.505281172332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516428454406e0" y3="2.870547764660e0" z3="1.610295725772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950256932617e0" y3="1.759554432624e-2" z3="3.430742139134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709045002683e0" y3="7.210295051983e-1" z3="-1.037949345071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687181198823e0" y3="2.144137887493e0" z3="-8.491503203380e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.906377061188e0" y3="2.892156979404e0" z3="-2.182506947103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377056086705e0" y3="-1.496395273561e-2" z3="-5.275704647495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180451272947e0" y3="6.879848869295e-1" z3="-1.324965161966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212040770341e0" y3="2.141701622462e0" z3="-3.632910354016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401784781409e0" y3="2.873028640499e0" z3="3.467747025995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.883069435206e0" y3="-1.696850921686e-2" z3="1.032246708903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649240989040e0" y3="6.841765477374e-1" z3="-2.304244875559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661302311811e0" y3="2.188292354586e0" z3="-8.515268276299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864362143439e0" y3="2.852928920512e0" z3="3.784118799065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230374324070e1" y3="-1.059563107321e-2" z3="2.193225235934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106742564133e1" y3="7.019607597208e-1" z3="2.238018072120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525037658e1" y3="2.138998735995e0" z3="3.662781056259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227552023952e1" y3="2.861735405053e0" z3="4.072186511305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472020003094e1" y3="1.595886337559e-2" z3="-4.323599682900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351770988712e1" y3="6.941561140833e-1" z3="1.082256052400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347111280742e1" y3="2.151673917933e0" z3="-4.839497007402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474297694969e1" y3="2.903515906090e0" z3="-1.329372430360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724515959916e1" y3="-2.819516510015e-2" z3="-3.436300809321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593929927620e1" y3="7.383839970229e-1" z3="-4.065361021466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599505148762e1" y3="2.169143485964e0" z3="-1.534330214144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719447760237e1" y3="2.837488866170e0" z3="-7.994724009820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969592270667e1" y3="2.581286314883e-2" z3="8.180270395482e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846888079407e1" y3="7.396652796004e-1" z3="-1.472481100891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842685513492e1" y3="2.116964030659e0" z3="-1.638358171849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966078606436e1" y3="2.880420087103e0" z3="-2.988601661026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.523710835392e-2" y3="4.244550708812e0" z3="3.288777739520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234135547045e0" y3="4.957418271758e0" z3="3.447836348072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230423558842e0" y3="6.384025919251e0" z3="5.097037904355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.945258943104e-4" y3="7.093557765206e0" z3="5.621677302710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497279506471e0" y3="4.273565897206e0" z3="3.792030100410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255741273459e0" y3="4.977112459409e0" z3="4.705501073831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244306130444e0" y3="6.376200892876e0" z3="5.428709096189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478033970560e0" y3="7.111217810963e0" z3="4.123421784180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935672137937e0" y3="4.284595533593e0" z3="1.956101036404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722080774101e0" y3="4.977839473696e0" z3="3.875641609659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732307694260e0" y3="6.401059733683e0" z3="3.408593002549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927977002508e0" y3="7.068385390471e0" z3="8.189160682609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387234547594e0" y3="4.237287416892e0" z3="2.526503212830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151465761399e0" y3="4.960135300215e0" z3="2.395555339708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165828788842e0" y3="6.380792196844e0" z3="1.694427493438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391198435340e0" y3="7.049936723119e0" z3="7.816903919001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844364765173e0" y3="4.254900201263e0" z3="5.479212385607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612923385569e0" y3="4.953965801190e0" z3="4.349246718154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609857411051e0" y3="6.359995716260e0" z3="3.097898427112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850604947009e0" y3="7.050204620920e0" z3="2.768578386145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229690607099e1" y3="4.256234644765e0" z3="5.501273937603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107204314419e1" y3="4.970249059339e0" z3="6.351878380294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105691154331e1" y3="6.391312184526e0" z3="5.058821567868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230513608631e1" y3="7.118267956892e0" z3="4.192444509326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475479307116e1" y3="4.306225439850e0" z3="2.590000548390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354510441551e1" y3="4.983918879234e0" z3="4.750399456438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354273454309e1" y3="6.397714356993e0" z3="4.960771385497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477063621450e1" y3="7.098903822090e0" z3="3.610421681801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721955786417e1" y3="4.268912906500e0" z3="6.483605600523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598552124385e1" y3="4.987943682350e0" z3="1.990384344590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597589643681e1" y3="6.387978698588e0" z3="2.439105346428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718641864047e1" y3="7.125896542742e0" z3="-6.607083747043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967852609586e1" y3="4.273984043836e0" z3="1.277685468213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843652797452e1" y3="4.938255662714e0" z3="1.436372053431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848448004546e1" y3="6.383175277663e0" z3="-2.003523502303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968810196088e1" y3="7.107870191965e0" z3="3.537951092019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.727091354731e-2" y3="8.492378934195e0" z3="4.051312146341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227466699942e0" y3="9.222525543793e0" z3="3.786829409413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228502853843e0" y3="1.065598673122e1" z3="2.544761559491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.121369620662e-2" y3="1.137637363980e1" z3="5.601888273020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454038073089e0" y3="8.474908335003e0" z3="2.074763473966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200053310303e0" y3="9.166435588982e0" z3="1.387550822605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219556214207e0" y3="1.063943099891e1" z3="-2.032345982723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491048603345e0" y3="1.135643206807e1" z3="-2.494695925982e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900430722240e0" y3="8.458881440681e0" z3="-3.637337110461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.632514404620e0" y3="9.205307528792e0" z3="-2.460616248245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687512192397e0" y3="1.065350284474e1" z3="-1.456114266597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914130198538e0" y3="1.133669651836e1" z3="1.383295948391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417313713597e0" y3="8.474930419540e0" z3="-2.420205123204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157889530291e0" y3="9.237085897069e0" z3="-3.949662047436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152523418383e0" y3="1.064664484363e1" z3="1.770829264472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362068245486e0" y3="1.131630358754e1" z3="1.895796928789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838459451924e0" y3="8.451565543632e0" z3="-1.490018667463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622136264744e0" y3="9.221284809727e0" z3="4.395040845525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613244067826e0" y3="1.059353545633e1" z3="1.310536003049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857801698219e0" y3="1.131186316661e1" z3="1.601279452829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232330269884e1" y3="8.451237519124e0" z3="5.311334042441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111108522093e1" y3="9.192639880165e0" z3="-2.828137810700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108183411079e1" y3="1.064223448040e1" z3="-2.222907513350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228460634559e1" y3="1.134589575851e1" z3="5.512533411259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479377449029e1" y3="8.495373084456e0" z3="9.448530132320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355585578306e1" y3="9.124573237840e0" z3="-2.539618995405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353563361464e1" y3="1.069078546387e1" z3="-2.911325760801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477330272200e1" y3="1.138032890215e1" z3="-1.432473657545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721356603087e1" y3="8.558144623457e0" z3="1.814566892685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598535053287e1" y3="9.236777174789e0" z3="7.704732492491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598798304221e1" y3="1.066549229829e1" z3="9.339344175607e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722390138313e1" y3="1.134071660627e1" z3="1.101639331482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966074596215e1" y3="8.514301082142e0" z3="3.796267542550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842459516627e1" y3="9.231978088405e0" z3="2.989945052931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842739222668e1" y3="1.065727640687e1" z3="2.839093312252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967141713591e1" y3="1.136511403834e1" z3="2.765882122827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.939147539495e-3" y3="1.275570040226e1" z3="-3.551055841433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.207216193262e0" y3="1.349847367433e1" z3="1.091849833879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228412600345e0" y3="1.490599129977e1" z3="3.436512666831e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.782172765072e-2" y3="1.563875845762e1" z3="-3.388602728334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493377759747e0" y3="1.275214314481e1" z3="6.572008147735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259482343764e0" y3="1.344571558510e1" z3="-2.945807104684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279647147394e0" y3="1.492377004876e1" z3="-3.658893029278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488922985958e0" y3="1.562650118720e1" z3="7.493731229850e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911935655619e0" y3="1.274912082040e1" z3="3.104433923236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690021778916e0" y3="1.346428659185e1" z3="2.241820151493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681877557478e0" y3="1.490233787835e1" z3="2.429552255312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912267655015e0" y3="1.560157913406e1" z3="3.505377914918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372998696526e0" y3="1.273839528894e1" z3="3.519621897177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147755420366e0" y3="1.345455843513e1" z3="3.931600916251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151189088675e0" y3="1.487401993249e1" z3="3.797511874903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379387879901e0" y3="1.554942739337e1" z3="2.610994184986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847655872456e0" y3="1.272276041494e1" z3="2.463867582970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600936116193e0" y3="1.344238203873e1" z3="3.048284710767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583749624092e0" y3="1.484670761302e1" z3="2.177914378938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.805521078528e0" y3="1.557322596762e1" z3="-1.625976657767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229327121796e1" y3="1.273852745958e1" z3="2.701667490171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106507757003e1" y3="1.341532753740e1" z3="2.400195159378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109209617543e1" y3="1.483014038857e1" z3="-9.954581292464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233468461008e1" y3="1.556537041491e1" z3="4.382280459773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472755735654e1" y3="1.277674812344e1" z3="1.749541814904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352595082530e1" y3="1.346659165099e1" z3="2.769187294960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352165286382e1" y3="1.490280755964e1" z3="2.360862807601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477015118399e1" y3="1.563448346442e1" z3="3.119383529006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725117086850e1" y3="1.278306491482e1" z3="-8.777508110124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596129875962e1" y3="1.353047750093e1" z3="-2.079297142493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599509565525e1" y3="1.494549666126e1" z3="3.260504149527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875225724e1" y3="1.562581569513e1" z3="3.838088258364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968128502696e1" y3="1.278832760011e1" z3="2.362315078835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847634970063e1" y3="1.351002665730e1" z3="2.132762593562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846173455317e1" y3="1.490603444473e1" z3="3.038660696158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969055608417e1" y3="1.561555687273e1" z3="2.508663682199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.055909038188e-3" y3="1.710192801852e1" z3="-1.155161971827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231168992427e0" y3="1.777007915453e1" z3="2.917526243925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.216665981848e0" y3="1.918249116928e1" z3="3.176493347300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.075231902018e-2" y3="1.987558228356e1" z3="2.250803098587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472656637504e0" y3="1.702830147707e1" z3="2.309655486122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265761956708e0" y3="1.777092788117e1" z3="1.588791635495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263349949201e0" y3="1.915406986785e1" z3="2.528705535551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503861659586e0" y3="1.986800178466e1" z3="2.645718771726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901691917292e0" y3="1.700456426918e1" z3="3.211401755410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703155280719e0" y3="1.773165084993e1" z3="3.616410691228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717647364661e0" y3="1.916036187418e1" z3="3.152500946133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945573848393e0" y3="1.987801940787e1" z3="2.067442454487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398549713076e0" y3="1.697634255761e1" z3="-8.022458357928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120801987662e0" y3="1.772861302354e1" z3="-9.487935107768e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162484350100e0" y3="1.917590611725e1" z3="1.660492798016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383035941574e0" y3="1.985248892086e1" z3="9.599237429145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849006814942e0" y3="1.703245390293e1" z3="1.154821705268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641843452306e0" y3="1.773367797823e1" z3="7.659053121918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629972294696e0" y3="1.913207882859e1" z3="9.496813170118e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861611774609e0" y3="1.983338181725e1" z3="1.201899931854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230514973163e1" y3="1.698518828411e1" z3="-2.832149348511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106097819384e1" y3="1.771874009107e1" z3="-4.681566767298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108306730722e1" y3="1.912095237279e1" z3="7.512539725557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231410560485e1" y3="1.984811287315e1" z3="1.098447061031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196965320e1" y3="1.703139336584e1" z3="2.304163256962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358831597120e1" y3="1.774066674231e1" z3="-1.832420393250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354540304965e1" y3="1.917927416433e1" z3="3.816737226495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475730865604e1" y3="1.987605355423e1" z3="3.475453112950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722512598956e1" y3="1.704421003349e1" z3="4.394458559528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599947960524e1" y3="1.774755474001e1" z3="3.257546123340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600595002503e1" y3="1.916244025551e1" z3="1.257398327791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721617016923e1" y3="1.984294999784e1" z3="7.859525208567e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968602759332e1" y3="1.705217711743e1" z3="3.512712713812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845335636459e1" y3="1.775983782563e1" z3="4.324592459243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844564875587e1" y3="1.917097162014e1" z3="2.987885649328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967340761385e1" y3="1.989144739298e1" z3="2.358452630425e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.277827315788e-1" y3="1.653213801345e1" z3="-1.471737869003e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677383222148e0" y3="1.729775872702e1" z3="-1.302843180048e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304755595229e1" y3="1.734190971029e1" z3="-1.485311694636e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.391420544418e0" y3="1.413825758939e1" z3="-1.579434587531e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042084099722e1" y3="1.510277491696e1" z3="-1.390663714293e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659532809452e1" y3="1.323910664144e1" z3="-1.306463675028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.150617251621e0" y3="9.762911811867e0" z3="-1.354580977529e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905159123910e0" y3="8.873079125173e0" z3="-1.576989337172e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.351848354824e1" y3="9.886553861517e0" z3="-1.479881059215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.107423177678e0" y3="8.734899162160e0" z3="-1.547433581234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043493229804e1" y3="8.709986897134e0" z3="-1.475521505521e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788220804641e1" y3="6.769302405193e0" z3="-1.294086725322e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.765894947663e0" y3="2.624055601569e0" z3="-1.568948830967e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.514941465229e0" y3="2.635029763680e0" z3="-1.523076134155e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394153532633e1" y3="2.630251809428e0" z3="-1.348276798901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.286628934070e0" y3="1.482397008120e0" z3="-1.433526977221e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768856181429e0" y3="1.525274794280e0" z3="-1.399197524916e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.658239234845e1" y3="2.469700070304e-1" z3="-1.606667444762e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0129,-.0144,.027;-1.1882,.6952,-.0948;-1.1525,2.1418,-.3475;.0322,2.8918,.0571;2.515,-.0042,.0685;1.2702,.6828,-.2285;1.277,2.1954,-.1505;2.5164,2.8705,.161;4.9503,.0176,.0343;3.709,.721,-.0104;3.6872,2.1441,-.0085;4.9064,2.8922,-.2183;7.3771,-.015,-.0528;6.1805,.688,-.1325;6.212,2.1417,-.3633;7.4018,2.873,.0347;9.8831,-.017,.1032;8.6492,.6842,-.2304;8.6613,2.1883,-.0852;9.8644,2.8529,.3784;12.3037,-.0106,.2193;11.0674,.702,.2238;11.0653,2.139,.3663;12.2755,2.8617,.4072;14.7202,.016,-.0432;13.5177,.6942,.1082;13.4711,2.1517,-.0484;14.743,2.9035,-.1329;17.2452,-.0282,-.3436;15.9393,.7384,-.4065;15.9951,2.1691,-.1534;17.1945,2.8375,-.0799;19.6959,.0258,.0082;18.4689,.7397,-.1472;18.4269,2.117,-.1638;19.6608,2.8804,-.2989;.0152,4.2446,.3289;-1.2341,4.9574,.3448;-1.2304,6.384,.5097;-.0007,7.0936,.5622;2.4973,4.2736,.3792;1.2557,4.9771,.4706;1.2443,6.3762,.5429;2.478,7.1112,.4123;4.9357,4.2846,.1956;3.7221,4.9778,.3876;3.7323,6.4011,.3409;4.928,7.0684,.0819;7.3872,4.2373,.2527;6.1515,4.9601,.2396;6.1658,6.3808,.1694;7.3912,7.0499,.0782;9.8444,4.2549,.5479;8.6129,4.954,.4349;8.6099,6.36,.3098;9.8506,7.0502,.2769;12.2969,4.2562,.5501;11.072,4.9702,.6352;11.0569,6.3913,.5059;12.3051,7.1183,.4192;14.7548,4.3062,.259;13.5451,4.9839,.475;13.5427,6.3977,.4961;14.7706,7.0989,.361;17.2196,4.2689,.0648;15.9855,4.9879,.199;15.9759,6.388,.2439;17.1864,7.1259,-.0661;19.6785,4.274,.1278;18.4365,4.9383,.1436;18.4845,6.3832,-.02;19.6881,7.1079,.3538;-.0273,8.4924,.4051;-1.2275,9.2225,.3787;-1.2285,10.656,.2545;-.0212,11.3764,.056;2.454,8.4749,.2075;1.2001,9.1664,.0139;1.2196,10.6394,-.2032;2.491,11.3564,-.0025;4.9004,8.4589,-.3637;3.6325,9.2053,-.2461;3.6875,10.6535,-.0146;4.9141,11.3367,.1383;7.4173,8.4749,-.242;6.1579,9.2371,-.395;6.1525,10.6466,.0177;7.3621,11.3163,.1896;9.8385,8.4516,-.149;8.6221,9.2213,.044;8.6132,10.5935,.1311;9.8578,11.3119,.1601;12.3233,8.4512,.0531;11.1111,9.1926,-.2828;11.0818,10.6422,-.0222;12.2846,11.3459,.0551;14.7938,8.4954,.0945;13.5559,9.1246,-.254;13.5356,10.6908,-.2911;14.7733,11.3803,-.0143;17.2136,8.5581,.1815;15.9854,9.2368,.077;15.988,10.6655,.0093;17.2239,11.3407,.1102;19.6607,8.5143,.3796;18.4246,9.232,.299;18.4274,10.6573,.2839;19.6714,11.3651,.2766;-.0079,12.7557,-.0355;-1.2072,13.4985,.1092;-1.2284,14.906,.0344;-.0178,15.6388,-.3389;2.4934,12.7521,.0657;1.2595,13.4457,-.2946;1.2796,14.9238,-.3659;2.4889,15.6265,.0749;4.9119,12.7491,.3104;3.69,13.4643,.2242;3.6819,14.9023,.243;4.9123,15.6016,.3505;7.373,12.7384,.352;6.1478,13.4546,.3932;6.1512,14.874,.3798;7.3794,15.5494,.2611;9.8477,12.7228,.2464;8.6009,13.4424,.3048;8.5837,14.8467,.2178;9.8055,15.5732,-.1626;12.2933,12.7385,.2702;11.0651,13.4153,.24;11.0921,14.8301,-.0995;12.3347,15.5654,.0438;14.7276,12.7767,.175;13.526,13.4666,.2769;13.5217,14.9028,.2361;14.7702,15.6345,.3119;17.2512,12.7831,-.0878;15.9613,13.5305,-.0208;15.9951,14.9455,.3261;17.2188,15.6258,.3838;19.6813,12.7883,.2362;18.4763,13.51,.2133;18.4617,14.906,.3039;19.6906,15.6156,.2509;-.0011,17.1019,-.1155;-1.2312,17.7701,.2918;-1.2167,19.1825,.3176;.0208,19.8756,.2251;2.4727,17.0283,.231;1.2658,17.7709,.1589;1.2633,19.1541,.2529;2.5039,19.868,.2646;4.9017,17.0046,.3211;3.7032,17.7317,.3616;3.7176,19.1604,.3153;4.9456,19.878,.2067;7.3985,16.9763,-.0802;6.1208,17.7286,-.0095;6.1625,19.1759,.166;7.383,19.8525,.096;9.849,17.0325,.0115;8.6418,17.7337,.0766;8.63,19.1321,.095;9.8616,19.8334,.1202;12.3051,16.9852,-.2832;11.061,17.7187,-.0468;11.0831,19.121,.0751;12.3141,19.8481,.1098;14.792,17.0314,.2304;13.5883,17.7407,-.1832;13.5454,19.1793,.0382;14.7573,19.8761,.0348;17.2251,17.0442,.4394;15.9995,17.7476,.3258;16.006,19.1624,.1257;17.2162,19.8429,.0786;19.686,17.0522,.3513;18.4534,17.7598,.4325;18.4456,19.171,.2988;19.6734,19.8914,.2358;-.1278,16.5321,-1.4717;6.6774,17.2978,-1.3028;13.0476,17.3419,-1.4853;1.3914,14.1383,-1.5794;10.4208,15.1028,-1.3907;16.5953,13.2391,-1.3065;1.1506,9.7629,-1.3546;6.9052,8.8731,-1.577;13.5185,9.8866,-1.4799;4.1074,8.7349,-1.5474;10.4349,8.71,-1.4755;17.8822,6.7693,-1.2941;-1.7659,2.6241,-1.5689;5.5149,2.635,-1.5231;13.9415,2.6303,-1.3483;1.2866,1.4824,-1.4335;8.7689,1.5253,-1.3992;16.5824,.247,-1.6067;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6076362</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6120353</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0323815</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6663854</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5973791</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0144560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6059158</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6096259</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301846</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6061934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6055338</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294027</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6058965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6042917</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293185</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6057894</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6044442</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297903</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6057332</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6047060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6056919</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6050032</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299589</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.605131</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.476588972855e-2 6.405955251545e-3 -1.082859367805e-3 -8.847493870630e-3 -5.723354544075e-3 9.936361415003e-3 -1.330557404097e-2 9.810884020277e-3 -2.109201991465e-2 2.991923414513e-2 -2.001828078281e-2 -2.942880118854e-2 -9.455510490785e-4 -6.040451505072e-4 -5.761444661918e-3 2.006585876435e-2 -1.130382573411e-2 -7.735339261991e-3 4.844659678157e-3 -1.437862516841e-2 -7.808417460213e-3 2.647705018746e-2 -4.878915806667e-3 -1.724384079900e-3 4.718003647389e-2 -1.080215960425e-2 -1.586281720161e-2 6.454335660374e-3 1.195538325070e-2 -1.044156050630e-2 -1.930776183756e-2 2.494539021686e-2 -4.111153692236e-3 1.591693934179e-2 -1.557549354109e-2 -1.316760345963e-3 3.321363497649e-2 -9.496186915619e-3 1.222111528837e-2 -1.391834006928e-2 5.161277645365e-2 1.823809881567e-2 -1.517130978673e-2 -2.296091481586e-2 2.323075384051e-2 -5.406874463956e-3 -4.578500299071e-3 -1.047151279516e-2 -1.957773069112e-2 1.419733212937e-2 
1.443911100348e-2 2.269047720811e-2 2.518006515240e-2 3.561693985454e-2 -8.093827132227e-3 -2.073157989948e-2 1.147754430065e-2 1.063757177083e-2 -1.545652945328e-3 -1.546995045084e-2 5.158510287044e-3 2.539956779683e-3 -1.331303461542e-2 -1.542076456656e-2 -3.420173410344e-2 1.448302387068e-2 4.005064045709e-3 5.724523517822e-3 -3.275648290544e-3 3.130826893019e-2 1.443120915585e-2 -1.705819329991e-2 9.426691502919e-3 -4.992388468120e-3 -1.233026064424e-2 2.851937042952e-3 -1.104233642527e-2 2.268689733672e-3 2.639272210290e-4 -3.035347709853e-2 -1.159966477184e-2 1.586400836935e-2 1.281451318938e-2 -1.647760916286e-3 -8.620091676182e-3 -1.111927702250e-2 1.128663822870e-3 -2.724964942792e-2 2.152842396528e-2 -5.283847687855e-3 -2.126168184826e-2 -5.482939387913e-4 2.513318927813e-2 -2.755196610375e-2 -1.482899951260e-2 7.061509635264e-3 -9.072683734254e-3 -2.775528055932e-2 -1.470766113282e-2 1.463347026031e-2 2.445237981013e-2 6.461563323543e-4 1.094944355278e-2 1.320955599504e-2 5.676022643902e-3 
3.693688924184e-3 -1.611880617694e-2 -5.594334900395e-3 -1.215165032169e-2 3.513005740580e-2 -5.414910547419e-3 -3.149532995939e-2 4.354607269023e-3 1.360047391361e-2 -8.022008825483e-3 -1.891271042798e-2 1.204851991077e-2 -1.208408562288e-3 2.138135900301e-2 -3.352865304533e-2 -2.783893948186e-2 -2.859472251944e-3 -1.052284010493e-2 1.514449860217e-2 7.924400255551e-4 -1.270914208242e-2 3.337948502821e-3 -2.383916403312e-2 -1.243942781423e-2 -4.635701065597e-3 -1.206231604883e-2 -1.865558889251e-2 9.027788038335e-7 1.685087555847e-2 7.759740664932e-4 8.017456346831e-3 9.926036417010e-3 -1.779576805385e-2 -1.679862732513e-2 2.398786560432e-3 1.914599854690e-2 -7.258324756287e-3 1.838166072803e-2 -5.344142166617e-3 3.120674828378e-2 1.249385461924e-2 1.831300666912e-2 4.949595050362e-3 -5.509064677800e-4 2.875054161667e-4 3.679725660745e-3 3.538470129903e-2 2.947949517519e-4 -4.359288037420e-3 -1.871276246844e-2 1.183489767280e-2 -8.962261169111e-3 3.494118286681e-4 1.761996776080e-2 1.028765473939e-3 
-1.114998278193e-3 5.528532363514e-3 -3.315045328431e-3 8.545664488231e-3 -8.030047289757e-3 -4.090722061112e-4 1.324173975852e-2 8.794295622713e-3 -2.646259414018e-2 -7.325807095148e-3 -2.296964981233e-2 2.707744374393e-2 2.747206352590e-3 -9.459374482681e-3 -2.093581908662e-2 2.242571166434e-2 -2.136404784339e-2 -1.197893663554e-2 -1.445486036836e-2 -2.179836907465e-2 1.547500888576e-2 -4.806887140339e-2 -2.770401509896e-3 -7.582413605075e-3 2.332266092321e-2 -5.058967541456e-3 -1.011617082760e-2 1.582099684187e-2 5.093378894594e-3 -1.650907930872e-3 -1.245323333729e-2 1.005057429922e-2 4.955523723992e-2 -4.360664647409e-3 -4.045145619302e-2 -1.727555554013e-2 2.301462363859e-2 5.518758398872e-4 1.409009724232e-2 5.315448359292e-3 1.611355155051e-4 1.769545777728e-2 3.351370266317e-2 1.578426666751e-2 2.700537558836e-2 -1.049934517803e-2 2.885021153960e-3 -1.842996380673e-2 -5.635821370420e-4 -6.883347015570e-3 -8.320048523432e-3 1.988550071805e-2 1.517534383989e-3 -2.324732269721e-2 -1.227564363469e-2 
1.315069485712e-2 -8.260335125372e-3 -1.342144152149e-2 -1.888840826162e-3 4.488695000377e-2 1.299709402685e-2 -1.213213180260e-2 -1.779199209815e-2 -1.539360338061e-2 -7.615134550998e-3 7.992589577300e-3 9.086278982384e-3 -1.100643823785e-2 1.698999119114e-2 -8.580282185901e-3 -1.140647718006e-3 2.612519742352e-3 5.446588546374e-3 1.531359071745e-2 3.621349692913e-3 -3.883743348304e-3 1.098899152439e-2 -4.861389251189e-2 1.140881667072e-2 -7.213591261260e-3 -4.036510469022e-2 9.967888116732e-3 4.640282282827e-2 5.574051372553e-4 -5.631342624168e-3 3.696240925388e-2 2.352701054722e-2 -4.313346912132e-4 -3.031597836206e-3 1.260264951361e-2 -1.099416189672e-2 -1.304745528717e-2 -2.180491681821e-2 -4.267466266586e-2 -1.143152527184e-3 -6.719840576413e-3 7.801846392683e-3 -3.239120770144e-3 -1.349431617696e-2 1.138778875867e-2 -4.610946521904e-2 1.483654326164e-2 4.500145348717e-3 -1.416336289873e-2 -5.746242198238e-4 -1.763039008748e-2 7.117811724785e-3 2.723340956848e-2 2.866246705282e-2 -3.594325806660e-4 
-2.522853071537e-2 -3.333322758938e-2 2.918424556591e-3 -2.487461257365e-2 -1.271267049880e-3 6.551126444406e-3 -1.718283736938e-2 1.654510660939e-2 4.005318542636e-3 8.581100842109e-3 1.111862774664e-2 -1.100762929624e-2 3.776201653207e-2 -5.885828839747e-3 -1.146706810294e-2 -1.558925940412e-2 -2.643724176620e-2 -3.144936536219e-2 1.182750497686e-2 -8.843714521672e-3 8.793498330296e-3 8.567072012146e-4 -5.867709068374e-3 1.601731465203e-2 -6.165099550307e-3 2.181569971298e-2 2.782192454131e-2 1.481994277210e-2 -2.985137832636e-2 -2.955360520544e-3 -5.932467389912e-3 -4.231308671770e-3 -7.222959807934e-4 1.101790618616e-2 2.852102545124e-2 2.257144163517e-2 -1.521511955899e-2 1.329390253395e-2 1.420858854919e-2 1.846370637624e-2 -1.181568476716e-3 3.295854691118e-3 -1.164997416348e-4 -2.729404703078e-2 -8.561900863813e-3 1.023600423240e-2 -3.635836596049e-3 -1.339372250781e-2 -2.826152710249e-2 -9.898994304665e-3 3.834616855579e-3 8.942692163800e-4 -2.129557296227e-2 1.571741925459e-2 -4.484262699451e-3 
2.264863849087e-2 2.419494654556e-2 1.299322180707e-2 -8.509267747286e-4 2.453582475437e-2 1.938906584514e-2 1.432261735270e-2 1.244770577669e-2 -2.611557217237e-2 -9.199572682035e-3 1.164413256334e-2 7.990182894937e-3 1.403457816561e-2 -1.620426839269e-2 -4.158548040716e-3 1.186743462168e-2 1.294454604161e-2 -6.720388906948e-4 3.002250560495e-4 4.184940426656e-2 2.067065393645e-2 6.332760800338e-3 1.061838791970e-2 -2.734953717014e-3 1.164423060698e-2 -1.330154027357e-2 -2.068744419620e-2 -8.841481574539e-3 -1.319486872692e-2 -1.086364403343e-2 3.473190735041e-3 2.248587235202e-2 2.615148722142e-3 -2.496542973294e-3 -6.296757974700e-3 2.854757716105e-3 -7.062037529619e-3 -1.019484103749e-2 -5.416294655669e-3 -1.706878290041e-2 -1.152041891015e-2 2.279253368289e-2 8.488080489693e-3 -2.869486982041e-2 -4.937290734379e-3 1.936566392123e-2 -4.130498887657e-2 -4.721048113448e-3 2.707979326951e-2 -5.368484951757e-3 -2.034162658192e-2 1.242952811093e-2 -4.802764001644e-3 2.176171196331e-2 -1.654449036622e-2 
8.850452468012e-4 -2.104161499622e-2 -2.111418981320e-2 1.464809399290e-2 -1.097275283270e-3 3.007604920227e-3 -1.587203267871e-2 3.692957545333e-3 -7.043220057038e-4 -2.436648837218e-3 1.879237529515e-2 -1.449625747649e-2 1.346473059105e-2 -4.350636548067e-2 2.098955997243e-2 -7.275864842167e-3 2.210611099019e-2 1.788126154535e-3 -2.615740868375e-3 1.800606752192e-2 1.167140173712e-2 -2.665793175486e-3 2.706779593134e-2 3.618879222017e-3 2.858457152715e-2 -1.376589962031e-2 1.336730230557e-2 -2.321877364666e-2 -1.732671426827e-2 -1.242251052761e-2 2.318953168103e-3 2.230008583793e-2 -1.892952686692e-3 -1.890200027574e-2 7.897073496860e-3 -7.433925396907e-3 -1.088000975571e-2 -9.144646175219e-3 1.890321693418e-2 1.184642832776e-2 -7.844470236417e-3 3.099270818954e-2 1.383182631460e-2 2.621783902147e-2 -3.217686644572e-2 1.325856231418e-2 -1.041068211689e-2 -7.539660722099e-3 1.678005570675e-2 1.661398819519e-2 -1.281571922186e-2 -8.636516486896e-4 1.006200154598e-2 2.013871297123e-2 2.057081341350e-2 
-6.155343972860e-4 2.794429285059e-2 2.751841615493e-4 -1.193041842254e-3 -1.463491706374e-2 4.599757725133e-3 1.249707527285e-2 5.010565496651e-3 9.764808991499e-3 1.492979026186e-2 -1.893871454256e-2 1.194745967588e-2 2.762990456180e-2 3.210913837807e-2 8.935787857609e-3 1.482905183578e-4 1.890219911906e-2 4.761002487136e-3 -3.387156520883e-2 1.563426210685e-2 -6.960681457135e-3 -7.922254423865e-3 1.676751573531e-2 1.040005686759e-2 -1.210389446193e-2 -1.472124013824e-2 -1.537278734897e-3 1.010803429105e-2 -2.938342952425e-2 -2.207209166137e-2 -7.430283719582e-3 1.816247884990e-2 2.754214157784e-3 -1.167790852110e-2 1.789210685694e-2 -2.409669712225e-3 2.947338096170e-3 2.338937966147e-2 2.913121160168e-2 1.006597843281e-2 -2.084610369309e-2 -2.004119924960e-2 -1.851135337135e-2 4.569322315081e-3 -7.237637924603e-3 3.913737604553e-3 -1.962626575633e-2 1.222797632588e-2 1.469143859846e-2 -1.650932031487e-2 3.171114576110e-3 8.545204255828e-3 -2.352542037119e-2 7.120514461716e-4 -8.622129817466e-3 
-1.282666085203e-3 2.006361202128e-2 1.331274130803e-3 -2.194768398752e-2 -4.099409699848e-3 -2.893292391548e-3 -5.177315959362e-3 1.893218294237e-2 -1.290309764251e-2 1.595944527329e-2 2.833864919449e-2 -1.202040925933e-2 7.676843485987e-3 2.854741320209e-3 -1.995996225156e-3 -1.008171571956e-2 -4.295522257411e-3 9.539182993035e-3 1.397883140363e-2 -1.510643403417e-2 1.706386903471e-2 5.617830739677e-3 1.384325168142e-2 -3.322265439577e-2 3.520824642368e-2 -6.266413758030e-4 1.626518265743e-2 -1.034756715585e-2 -1.786449402452e-3 -2.581636153834e-2 1.452274831669e-2 -1.037605819616e-2 -2.368202126702e-2 -5.920903094672e-3 1.216196349512e-2 4.316821743001e-2 -2.631424826572e-2 -1.970975154062e-2 3.219693105812e-3 5.091094969323e-3 1.555636070520e-3 -8.031533801097e-3 2.547542332692e-2 -1.140595514898e-2 1.330562558190e-3 -1.569529256605e-2 -3.098799147994e-2 -3.067221976475e-3 2.961789619998e-3 -8.428043483301e-3 -1.282088925644e-3 4.626435686732e-3 7.214885798160e-3 2.870985429724e-3 -5.608645409201e-4 
1.067862655993e-3 -2.259412382695e-2 3.999317308095e-3 4.028360234188e-2 -4.502211239432e-3 -1.725127083547e-4 -4.772554574709e-2 -5.181187983575e-3 1.968382819937e-2 2.951731892703e-4 1.803955630687e-2 5.132704511622e-3 2.353549511913e-2 2.119984982632e-3 8.009635072515e-4 2.060952056431e-3 1.615420619029e-3 -1.006497865317e-2 -2.092568171808e-2 2.218833664445e-2 -3.847259520680e-2 2.589133112527e-2 1.057074611409e-3 -1.704406473610e-2 -2.809553294080e-2 -1.111445744542e-3 4.227261254946e-3 6.388532465702e-3 9.640231757723e-3 1.132967860388e-2 2.705973767599e-2 -5.992293922136e-3 -3.865746873043e-3 2.828427113156e-2 -8.834159211289e-5 4.155808870954e-3 -1.534016127365e-2 -5.712423133466e-3 -5.002913803569e-3 -2.362144963648e-2 6.022389297333e-4 -1.152162549650e-2 -8.965485532313e-3 1.707714926536e-3 1.002239427191e-2 -2.079530042042e-2 -1.462953299105e-2 7.992252286002e-3 -3.424121918829e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.109138493807e-2 1.183476151677e-1 -8.610498622988e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.161277645365e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.680642662683e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.161277645365e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016686678020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950034711690e-1 5.089154618962e-1 4.633066825467e-1 7.531541689846e-1 4.554467583427e-1 5.023163871951e-1 1.863850694611e-1 4.882842854293e-1 4.906152255329e-2 3.212182741479e-2 5.998741463058e-3 3.103216106915e-2 4.566014049483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021987358060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020268228424e-1 5.041369594953e-1 4.681389128163e-1 7.628118054707e-1 4.576191166835e-1 4.734792993132e-1 1.831133682208e-1 5.082146780172e-1 4.627479825324e-2 2.658507980382e-2 5.616044083578e-3 3.512751919921e-2 4.884295386090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987949038191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892891516195e-1 5.862820009375e-1 3.923172917597e-1 5.769770727859e-1 4.019752805063e-1 5.365934316598e-1 3.060382773528e-1 5.098125847986e-1 4.932235037973e-2 6.439513729044e-2 6.273007649534e-2 5.638812035193e-2 5.582826225306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034310168635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148485401833e-1 4.992220819841e-1 4.694876012599e-1 7.543400450883e-1 4.936311296591e-1 4.945779874788e-1 1.941033732420e-1 4.547688684600e-1 4.807090857624e-2 2.864719020251e-2 1.230390574139e-2 2.560529142700e-2 4.470324533274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013577433269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948843551734e-1 5.090976128228e-1 4.531342837886e-1 7.587581018031e-1 4.592433928558e-1 5.039840772506e-1 1.868813744063e-1 4.869059912681e-1 4.771796694316e-2 3.101707716336e-2 6.122388046284e-3 2.928680394765e-2 4.654400780013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996130482155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988592019876e-1 5.818662754078e-1 3.989213710987e-1 5.943476501310e-1 3.971399776409e-1 4.910568512131e-1 2.928519231772e-1 5.558729088873e-1 5.686524770401e-2 5.703084000547e-2 5.938622578749e-2 6.217373601808e-2 4.975827309683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982944711430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972811950931e-1 5.844213812369e-1 3.987499776138e-1 5.811924181786e-1 3.873291243651e-1 5.006766328497e-1 2.869784031498e-1 5.643177491347e-1 5.296840421871e-2 4.924621399899e-2 6.540099582708e-2 6.442429907692e-2 4.995791668677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017512255971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908531900304e-1 5.104012365223e-1 4.583267833455e-1 7.600731438004e-1 4.611348310627e-1 4.963047480261e-1 1.909580334847e-1 4.855974538595e-1 4.765722094061e-2 3.163077285331e-2 7.073472032551e-3 3.057485844146e-2 4.692651157202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989155963986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794362870462e-1 5.180462280747e-1 4.557516117754e-1 7.507372686606e-1 4.337187688743e-1 4.971490162968e-1 1.812462302879e-1 5.105460664375e-1 4.715660324304e-2 3.080332232633e-2 3.809233628729e-3 3.410406920270e-2 4.665125813181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998374769030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754637905864e-1 5.206256205077e-1 4.429114101425e-1 7.521365369060e-1 4.521412227951e-1 5.042980116639e-1 1.801559828726e-1 5.027293039156e-1 4.665478301813e-2 3.508891134420e-2 3.339280783156e-3 3.426634175744e-2 4.856357273756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008355343518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949726568074e-1 5.099945685247e-1 4.289148892701e-1 7.455062593928e-1 4.736154203448e-1 5.158136504484e-1 1.902168898384e-1 4.834825954283e-1 4.642113051599e-2 3.487487408108e-2 6.944873736069e-3 2.853744611373e-2 4.906008901672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974284592535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927846748832e-1 5.839271419496e-1 4.058756641973e-1 5.683389961937e-1 3.854892032730e-1 5.403736720318e-1 2.986498075324e-1 5.210261866874e-1 4.922124542417e-2 5.731469969004e-2 6.880938622342e-2 5.192789333734e-2 5.054602111188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019727620096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981245749355e-1 5.062511362962e-1 4.619693183202e-1 7.687589841919e-1 4.521526090284e-1 4.992262064053e-1 1.796690962635e-1 4.918152576630e-1 4.835118611526e-2 3.188861993884e-2 4.195596073347e-3 3.048655961926e-2 4.683847524516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019427696010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001665280674e-1 5.054581329161e-1 4.671471020177e-1 7.583743618737e-1 4.611314654090e-1 4.736792260231e-1 1.841836284977e-1 5.074508719430e-1 4.522291711536e-2 2.704940558724e-2 5.251493769766e-3 3.561440816637e-2 4.869815462396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996931321813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930075508283e-1 5.823929444756e-1 3.951812981932e-1 5.963695014778e-1 4.074031725797e-1 5.324776859785e-1 3.030419147833e-1 4.980171504444e-1 5.081994748501e-2 6.300634760683e-2 5.866594787037e-2 5.908412591537e-2 5.746373417431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034318404870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144671654216e-1 4.990380451418e-1 4.671773289512e-1 7.582932645277e-1 4.786562640003e-1 4.964116354115e-1 1.949546487286e-1 4.649195164582e-1 4.793271484844e-2 2.987618501596e-2 1.072485650294e-2 2.565573230079e-2 4.621104756075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012291873650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955810330515e-1 5.097012115637e-1 4.534472966262e-1 7.546057226413e-1 4.667008492452e-1 5.060456966278e-1 1.847215620628e-1 4.803704370474e-1 4.732761420955e-2 3.302677409381e-2 5.787003744664e-3 2.841544453374e-2 4.656122820279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993415881988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968529394551e-1 5.828998252466e-1 3.887898006463e-1 6.028568624413e-1 3.970043661260e-1 4.962679692938e-1 2.911838058301e-1 5.526113898764e-1 5.857899271497e-2 5.929004583914e-2 5.605868129334e-2 6.059248192836e-2 5.042872129666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978765051377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964188305194e-1 5.840553502052e-1 4.101919283772e-1 5.628429312613e-1 3.936616811899e-1 4.974654325044e-1 2.970801248711e-1 5.573698947342e-1 5.092236633261e-2 4.619095876956e-2 6.954933574120e-2 6.459326925417e-2 4.842294761663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013057704245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908713841577e-1 5.107787134325e-1 4.627260086965e-1 7.479232794083e-1 4.673105027162e-1 4.961650053920e-1 1.979586883618e-1 4.777644377224e-1 4.762375093069e-2 3.061332028431e-2 8.483478267805e-3 2.914863848360e-2 4.569049639132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998342504058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792296948082e-1 5.183181466225e-1 4.486113538222e-1 7.611426382882e-1 4.450593797902e-1 5.054194444875e-1 1.740035182794e-1 5.025200529301e-1 4.796468989890e-2 3.234083707147e-2 2.033973663343e-3 3.479081628173e-2 4.690795811452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000188262124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831386793772e-1 5.159958245674e-1 4.456335524940e-1 7.549448432552e-1 4.517210723414e-1 4.985708782210e-1 1.799804380719e-1 5.046892476455e-1 4.554941903779e-2 3.326670224487e-2 3.372390437701e-3 3.468782576407e-2 4.863738866617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994241541369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785398490950e-1 5.194110274644e-1 4.394989070526e-1 7.475837820093e-1 4.482162406954e-1 5.041636404408e-1 1.815127666141e-1 5.079074730367e-1 4.547582394891e-2 3.301757163063e-2 3.196320152726e-3 3.559629855152e-2 5.012184067720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016893796580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946833237134e-1 5.100025478719e-1 4.543838706234e-1 7.556092794892e-1 4.900215790768e-1 5.007188064533e-1 1.878494632314e-1 4.638098452221e-1 4.664054264876e-2 3.190728369157e-2 8.265322353097e-3 2.676434377541e-2 4.623758842943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010834829677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976680476471e-1 5.081570528883e-1 4.517666885209e-1 7.399719729540e-1 4.716560353943e-1 5.013811411888e-1 1.936633040677e-1 4.840600127529e-1 4.667931614126e-2 3.407129592548e-2 7.199881569678e-3 2.742438536568e-2 4.713569526041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023936707917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986705887923e-1 5.055543236468e-1 4.649626266864e-1 7.745337495738e-1 4.548461303052e-1 4.783830800502e-1 1.776730404374e-1 5.071627483705e-1 4.664253331968e-2 2.655885842524e-2 4.785140822573e-3 3.503466714297e-2 4.912922034440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985034007941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933797315334e-1 5.878921194638e-1 3.846913509383e-1 5.624872470999e-1 4.236187907032e-1 5.440035463722e-1 2.985891141402e-1 5.083531324028e-1 4.701787264776e-2 6.412292024428e-2 6.792694301040e-2 4.993433758849e-2 5.301690179658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973977464372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886817176607e-1 5.896052286260e-1 4.011726260801e-1 5.948859528783e-1 3.647210412508e-1 5.417780983674e-1 2.837907718816e-1 5.297397301773e-1 5.248965941548e-2 5.379533830926e-2 5.445401816390e-2 6.606670401858e-2 5.279657754305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982813288433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987375435790e-1 5.805278605886e-1 4.040991951443e-1 5.816921417419e-1 4.000325507606e-1 5.346675029894e-1 2.970233903616e-1 5.082223056346e-1 4.988009627921e-2 5.722972470543e-2 6.527006165634e-2 5.409127542298e-2 5.133963956936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992205111198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945337730079e-1 5.813353558245e-1 3.979742974623e-1 5.899565820338e-1 4.054446744271e-1 5.320858225254e-1 3.007698123185e-1 5.051364600681e-1 5.047294152679e-2 6.445048973998e-2 5.991246640810e-2 5.499089651318e-2 5.514153934245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032733331015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168425128184e-1 4.965425626217e-1 4.641210597015e-1 7.797093938724e-1 4.629690604123e-1 4.763024241392e-1 1.743545911812e-1 5.019271908967e-1 4.701657929896e-2 2.676558221661e-2 5.952372732845e-3 3.195843919637e-2 4.827156192731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000621851914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766262436939e-1 5.173132375617e-1 4.474718614925e-1 7.542681249915e-1 4.465645491722e-1 4.975871122186e-1 1.828035617394e-1 5.089770184992e-1 4.635026024233e-2 3.395995498167e-2 2.598601576767e-3 3.784289408419e-2 4.825843166056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994533122314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794286556403e-1 5.172845213447e-1 4.567734765086e-1 7.475547808964e-1 4.371530447865e-1 4.945300246433e-1 1.848464368138e-1 5.107574149693e-1 4.695643134401e-2 3.222446574768e-2 4.181544804129e-3 3.592364491769e-2 4.691867989735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012198675222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926259949364e-1 5.101824397129e-1 4.400170045109e-1 7.562475128370e-1 4.704952932767e-1 5.161220515896e-1 1.847789259183e-1 4.782366880757e-1 4.958822025691e-2 3.501258092023e-2 5.374074616357e-3 2.765238461196e-2 4.586550395874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009828874855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971626102111e-1 5.081410163290e-1 4.427865506616e-1 7.593455183564e-1 4.625437374589e-1 5.144365651190e-1 1.800496864960e-1 4.828725413770e-1 4.986393058115e-2 3.362906472504e-2 4.770821801664e-3 2.871045579686e-2 4.551637594124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972828824946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900371035312e-1 5.866708517713e-1 4.017365433348e-1 5.766912449544e-1 3.819367693757e-1 5.384720841663e-1 2.951440831313e-1 5.247008868098e-1 5.078825782104e-2 5.666423132810e-2 6.354729771835e-2 5.533819048179e-2 5.110128052198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995458987523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810128348646e-1 5.159378528647e-1 4.604615057625e-1 7.505740256350e-1 4.469910482697e-1 4.937619023517e-1 1.873974277192e-1 4.941874871634e-1 4.819609357004e-2 3.452717408561e-2 4.695623544190e-3 3.244229232259e-2 4.527371937031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997204902907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837023275416e-1 5.148932095892e-1 4.489956805509e-1 7.591569237169e-1 4.547668731950e-1 4.940132101408e-1 1.803845010768e-1 4.985291309359e-1 4.635434144801e-2 3.180103655888e-2 4.340358336341e-3 3.349375154829e-2 4.677355826815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000228959022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802990622896e-1 5.176002355396e-1 4.489658225457e-1 7.594170512925e-1 4.582751352857e-1 4.981547686528e-1 1.764483818598e-1 4.963368909752e-1 4.631137010804e-2 3.420600588419e-2 2.807759193063e-3 3.360413835771e-2 4.780233703862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996652659754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827662090553e-1 5.167829595571e-1 4.559563544031e-1 7.633142843538e-1 4.442078010590e-1 4.960531103306e-1 1.723901300540e-1 5.012485120719e-1 4.763581971663e-2 3.496305006494e-2 1.988263657459e-3 3.278370405649e-2 4.656246137386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000569450057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831315501111e-1 5.146758829531e-1 4.524167839318e-1 7.662526926948e-1 4.475945935183e-1 4.926194389993e-1 1.753205940986e-1 5.038188216821e-1 4.597149770248e-2 3.442545207646e-2 3.094237753554e-3 3.351898865815e-2 4.772891587727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998192549187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877926744175e-1 5.135611440706e-1 4.518563189123e-1 7.661842592281e-1 4.536913919597e-1 5.033204653994e-1 1.671474799091e-1 4.912846308817e-1 4.843494792492e-2 3.519771245471e-2 2.607188980049e-3 3.212665756059e-2 4.498767748797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000929954207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876970572019e-1 5.132256793632e-1 4.489737232824e-1 7.710852263528e-1 4.557159777734e-1 5.041251272886e-1 1.676141440245e-1 4.896704346693e-1 4.843727227201e-2 3.549419026276e-2 2.016292260086e-3 3.166746808778e-2 4.520736136810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992118018839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803396495197e-1 5.167489943972e-1 4.533338855803e-1 7.476025729490e-1 4.468164421577e-1 5.009271576416e-1 1.880375281269e-1 4.934908666027e-1 4.875891306592e-2 3.532171664025e-2 3.784868223984e-3 3.147571285581e-2 4.547971107811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013310135550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922906649343e-1 5.098985186587e-1 4.806424432160e-1 7.426578255848e-1 4.408786067710e-1 4.641361767744e-1 1.989046850262e-1 5.218659745945e-1 4.550408562139e-2 2.475804575559e-2 8.092784092861e-3 3.560135888426e-2 4.807896563650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999959027420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783165771338e-1 5.180156153869e-1 4.465724422153e-1 7.604603186873e-1 4.473682040130e-1 5.017426867798e-1 1.763271202310e-1 5.048079690628e-1 4.721314491189e-2 3.342813092050e-2 2.432327964924e-3 3.576780302625e-2 4.750668708621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993163866258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810321300486e-1 5.181821393104e-1 4.489866164064e-1 7.454465807129e-1 4.489457284295e-1 4.985111657367e-1 1.841758631960e-1 5.038755823792e-1 4.691671370624e-2 3.275778993430e-2 4.456280268774e-3 3.267028948571e-2 4.720698664281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015087038755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995590267111e-1 5.051076928987e-1 4.942326726269e-1 7.377045214030e-1 4.484418386345e-1 4.521334258535e-1 2.027339138310e-1 5.138537746762e-1 4.501893601473e-2 2.467898082538e-2 9.684665315933e-3 3.477398039787e-2 4.716360956644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994952231763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766893724376e-1 5.187273884242e-1 4.483425192781e-1 7.429204186993e-1 4.419905406328e-1 5.056601579006e-1 1.912029367489e-1 5.023834246255e-1 4.852118376445e-2 3.547545046314e-2 4.465607169845e-3 3.272550462281e-2 4.584772699603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991621338050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756508599186e-1 5.216628135835e-1 4.401922604118e-1 7.493164462542e-1 4.418616896814e-1 5.065784913131e-1 1.785493265993e-1 5.125775020793e-1 4.775662020193e-2 3.281869166906e-2 2.584669704017e-3 3.392764289505e-2 4.814432373911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998294650105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755895471868e-1 5.201313421442e-1 4.498458331098e-1 7.508152481702e-1 4.373374599060e-1 5.012988575662e-1 1.795390421001e-1 5.146120591111e-1 4.724562651720e-2 3.241997619926e-2 2.606934361385e-3 3.876328413446e-2 4.808943959828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025372672927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.069045083877e-1 4.998622052125e-1 4.812402256101e-1 7.710725077570e-1 4.536769969123e-1 4.627656475324e-1 1.813675894216e-1 5.064899915905e-1 4.565692792719e-2 2.611702547703e-2 7.424622207833e-3 3.521312491148e-2 4.758129997893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996538434443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798416957363e-1 5.177258595386e-1 4.491966243741e-1 7.576402738968e-1 4.471324677051e-1 4.998360572592e-1 1.794409712340e-1 5.026042863252e-1 4.676856864199e-2 3.395955875447e-2 2.749788533397e-3 3.229369860836e-2 4.734858383560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995530104209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830010134792e-1 5.163312605325e-1 4.475316091715e-1 7.584374103563e-1 4.488283688273e-1 5.026330913042e-1 1.768961728469e-1 4.995789186997e-1 4.768340163659e-2 3.355927914512e-2 3.257205856847e-3 3.132325062806e-2 4.646912172489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003245968663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844476990159e-1 5.148567060159e-1 4.548543566191e-1 7.518269461548e-1 4.466854638279e-1 4.993716071874e-1 1.792719356628e-1 5.035939017744e-1 4.815787598582e-2 3.306159534174e-2 3.718664176543e-3 3.683197266362e-2 4.656724423706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021852996497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040892325947e-1 5.030297017488e-1 4.916238070431e-1 7.526818442348e-1 4.542787096950e-1 4.546849779067e-1 1.927289792965e-1 5.081802623725e-1 4.486482589378e-2 2.437206940459e-2 8.913633557250e-3 3.507023489139e-2 4.733471785790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995048231231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821544833620e-1 5.163196404641e-1 4.524974477249e-1 7.550808393318e-1 4.467049157936e-1 5.009342888860e-1 1.790669428185e-1 4.980210105158e-1 4.812964490119e-2 3.468145049793e-2 3.271974687774e-3 3.205247654276e-2 4.613311570441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995307392484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840087733001e-1 5.163840577385e-1 4.507641395320e-1 7.646894614524e-1 4.530989291734e-1 4.966857065159e-1 1.694461451841e-1 4.990130233976e-1 4.667538189616e-2 3.268312044179e-2 2.129781530018e-3 3.232110503350e-2 4.740776728871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993524269133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801021644237e-1 5.181175173748e-1 4.523309100088e-1 7.529790187770e-1 4.508036450812e-1 4.938972407447e-1 1.808352039078e-1 5.008499838075e-1 4.724001874953e-2 3.209674397058e-2 4.139837672670e-3 3.362519712231e-2 4.650678749201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996000574865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803551143007e-1 5.166079736799e-1 4.676628546986e-1 7.464827505296e-1 4.474635895990e-1 4.846165227266e-1 1.913864968435e-1 4.953790897261e-1 4.764599807337e-2 3.356109486439e-2 6.358254435380e-3 3.328678147187e-2 4.519405391586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011640511943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930658032055e-1 5.095573332077e-1 4.798483444721e-1 7.517123030435e-1 4.504578770761e-1 4.622111052666e-1 1.914771962155e-1 5.127591445245e-1 4.492815935922e-2 2.562204866757e-2 7.877421182125e-3 3.416364682333e-2 4.796012889917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996201519606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810302292043e-1 5.170889991740e-1 4.471622800832e-1 7.513603908653e-1 4.535908844036e-1 5.041357781811e-1 1.808705040156e-1 4.961801072676e-1 4.766952744046e-2 3.439700698501e-2 3.697346644844e-3 3.306113364393e-2 4.595733169694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997134276749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816210937112e-1 5.169394151463e-1 4.468060338774e-1 7.682039335878e-1 4.518482129376e-1 5.033451006965e-1 1.700595410472e-1 4.963198601535e-1 4.837305215606e-2 3.366530748617e-2 2.118543978277e-3 3.162596139889e-2 4.620822057217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001472530326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777918882179e-1 5.187225431262e-1 4.561899666132e-1 7.541522111118e-1 4.498315328926e-1 4.903568473936e-1 1.845278602634e-1 5.028669372649e-1 4.589681298415e-2 3.509530490540e-2 4.275663692623e-3 3.402702136295e-2 4.773794049696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003172587199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842816453445e-1 5.147753004620e-1 4.519305376999e-1 7.575557108760e-1 4.540812012384e-1 4.931688068970e-1 1.786598373431e-1 5.018691750549e-1 4.621673851838e-2 3.301884746252e-2 3.692758285699e-3 3.633644234144e-2 4.758558567492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994870751826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769220860404e-1 5.190536044692e-1 4.441251206332e-1 7.505999366647e-1 4.392878793270e-1 5.083054870163e-1 1.815718852277e-1 5.074344806044e-1 4.832103694200e-2 3.430445882317e-2 2.881785420864e-3 3.536312277727e-2 4.669986788004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017629406902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971275445249e-1 5.076965519336e-1 4.394591878507e-1 7.609612724060e-1 4.723711186575e-1 5.127589396690e-1 1.850743416056e-1 4.798271691438e-1 4.826651637825e-2 3.432355935948e-2 5.457403145933e-3 2.704696807023e-2 4.725883415653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985234604056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885015884210e-1 5.874364180748e-1 3.871994294682e-1 5.847084085852e-1 3.902385341758e-1 5.485797470475e-1 2.950980031439e-1 5.199649619756e-1 5.171536681258e-2 6.016183094040e-2 6.074950086939e-2 5.689571987224e-2 5.398509466926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018151626376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939684992532e-1 5.089048925330e-1 4.856127143248e-1 7.456928426238e-1 4.492694529623e-1 4.607507528000e-1 1.973144138263e-1 5.121850904387e-1 4.520424819156e-2 2.457577190360e-2 8.417596949423e-3 3.857498271234e-2 4.768036785720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013587985540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897237098734e-1 5.134679224816e-1 4.707541476329e-1 7.654520646955e-1 4.341479319116e-1 4.756422134125e-1 1.723592273458e-1 5.264716951637e-1 4.700029053080e-2 2.605665635090e-2 4.091737886484e-3 3.885034142331e-2 4.957004683114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977624653165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932422136886e-1 5.867007852077e-1 3.807046964001e-1 5.777646684620e-1 3.957942997866e-1 5.501401192116e-1 2.927274675346e-1 5.208078992012e-1 5.024198501373e-2 6.058748930098e-2 6.436472841405e-2 5.161212355459e-2 5.293617738969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015952519866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964427823379e-1 5.071500045023e-1 4.445057773923e-1 7.564811179988e-1 4.792894557952e-1 5.073635696346e-1 1.911675682980e-1 4.730584699067e-1 4.678188933735e-2 3.392915241282e-2 6.967061918860e-3 2.600373027612e-2 4.681194005468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012093904528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930033164713e-1 5.088131987169e-1 4.629425705648e-1 7.599781143625e-1 4.587379944337e-1 4.959750675634e-1 1.873512852310e-1 4.840307813019e-1 4.835406625993e-2 3.089270725283e-2 7.595874350006e-3 2.881406209447e-2 4.560486592495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995125322347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782049920068e-1 5.190671527104e-1 4.408244277152e-1 7.526301294372e-1 4.530200270891e-1 5.031650790858e-1 1.774837010933e-1 5.056611275425e-1 4.599500936732e-2 3.313774204904e-2 2.854281765048e-3 3.403841216817e-2 4.904324031690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995591785507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793876687325e-1 5.177327287020e-1 4.411130614690e-1 7.544729451292e-1 4.586546431476e-1 5.025242800175e-1 1.788316961159e-1 4.994628348060e-1 4.563052739503e-2 3.329357473179e-2 3.754426360323e-3 3.252891524520e-2 4.820448365461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015324433221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994330194190e-1 5.076830286089e-1 4.624612791589e-1 7.517622291797e-1 4.592555308211e-1 5.083736512964e-1 1.840616690301e-1 4.796155567318e-1 4.974145557657e-2 3.516071380324e-2 5.472558833422e-3 2.737035950742e-2 4.493338125473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038126361858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128384519449e-1 5.030130555646e-1 4.769581679596e-1 7.592027972181e-1 4.971527829125e-1 4.907586199808e-1 1.864788879095e-1 4.511575621262e-1 4.837172581771e-2 2.901594430893e-2 1.285670467291e-2 2.459769315080e-2 4.572396829120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974705311070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964566166572e-1 5.872559203675e-1 4.161300126009e-1 5.510181305188e-1 3.964269800661e-1 5.074586310431e-1 2.888392894196e-1 5.551534225648e-1 5.014376942216e-2 4.356643639252e-2 7.068714575321e-2 6.378873917170e-2 4.778021709219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996853867586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976660362734e-1 5.831672323314e-1 3.780908880362e-1 6.056197132740e-1 4.057857101124e-1 5.113534350822e-1 2.886151015516e-1 5.413412628705e-1 6.059939368925e-2 6.544623171647e-2 5.119469397106e-2 5.821675524175e-2 4.975741343612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024117375301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015368154889e-1 5.057880183466e-1 4.609428016591e-1 7.588928591006e-1 4.553190588924e-1 5.061445071972e-1 1.789400803665e-1 4.914546167965e-1 4.967056777855e-2 3.450430847735e-2 3.486119390422e-3 3.004839130648e-2 4.738923050009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991119779059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002624976084e-1 5.799027982292e-1 4.059483510682e-1 5.968753604121e-1 3.788280330370e-1 5.330951484984e-1 2.957556236651e-1 5.214493576767e-1 5.261504582005e-2 5.531357253208e-2 5.722800498239e-2 5.983771759467e-2 5.400826793462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980792892194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900628688690e-1 5.870076781863e-1 3.852459616275e-1 5.538540844307e-1 4.233109128683e-1 5.419244249356e-1 3.069660948846e-1 5.072895601551e-1 4.663003056589e-2 6.452010538309e-2 6.909179180929e-2 5.130401729700e-2 5.358536118194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020360515702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010954966729e-1 5.049842919096e-1 4.646337299605e-1 7.666064725290e-1 4.534316245089e-1 4.779571959662e-1 1.796721504782e-1 5.094293255080e-1 4.629168503443e-2 2.683137629789e-2 5.279716118037e-3 3.522641904494e-2 4.892103167356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994501681933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792210862227e-1 5.171557246935e-1 4.574677541166e-1 7.531098874566e-1 4.424864889984e-1 4.938101070321e-1 1.810247364418e-1 5.054872992926e-1 4.757506237745e-2 3.062197348455e-2 3.748460520537e-3 3.632696791230e-2 4.646613338347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978134546371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885113101053e-1 5.896373093653e-1 3.873631817524e-1 5.581261854048e-1 4.188435272884e-1 5.468513420957e-1 2.938494457236e-1 5.165115266275e-1 4.692319497736e-2 6.068080599465e-2 6.816179540346e-2 4.963882326965e-2 5.303609836307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998981441036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.032876315794e-1 5.786218907049e-1 4.008700132632e-1 5.997023828242e-1 3.962599390872e-1 5.321218294582e-1 2.934976414332e-1 5.125253035482e-1 5.189057566942e-2 5.830504477804e-2 5.726466313846e-2 5.924950426446e-2 5.538502128735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019191748052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025008493579e-1 5.034006787404e-1 4.935034294233e-1 7.547016872168e-1 4.509186486398e-1 4.502102922600e-1 1.906694155346e-1 5.128595551109e-1 4.518938033171e-2 2.461317693673e-2 7.683943012777e-3 3.538829593514e-2 4.755239555180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995530192259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855820294603e-1 5.153368945363e-1 4.523317127683e-1 7.530973583002e-1 4.497852391702e-1 4.944032362459e-1 1.791103470742e-1 5.031923182902e-1 4.674853978346e-2 3.169373053417e-2 3.776046845044e-3 3.353659018782e-2 4.693614906232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974004245265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.846768682398e-1 5.924009451172e-1 4.019509626960e-1 5.568543280564e-1 3.942021680402e-1 5.401140485135e-1 2.981043544320e-1 5.271399785369e-1 4.822775058001e-2 5.755758856592e-2 6.818781282826e-2 5.334256234795e-2 5.124487731109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027914427972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027001251653e-1 5.081713163092e-1 4.358207588645e-1 7.706267254039e-1 5.074108057643e-1 5.180062706497e-1 1.745389626275e-1 4.507548259727e-1 4.876538497307e-2 3.189025272464e-2 9.719024628617e-3 2.325544651634e-2 4.625452837205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994878258234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788272492571e-1 5.174410923729e-1 4.558945603483e-1 7.457196331022e-1 4.397770771429e-1 5.057144832288e-1 1.861802522282e-1 4.988603980859e-1 4.975105697657e-2 3.578976592882e-2 3.170417160500e-3 3.244244570236e-2 4.530982669960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990073972013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774841323471e-1 5.189830297748e-1 4.478093976043e-1 7.509550222403e-1 4.437201199608e-1 5.036952940712e-1 1.784027604061e-1 5.054352361615e-1 4.756696998613e-2 3.316193291953e-2 3.147752507173e-3 3.320901198357e-2 4.650331205085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034358030348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190140686564e-1 4.966382298688e-1 4.774267506650e-1 7.442080711674e-1 4.845985371206e-1 4.838662230267e-1 2.051684830318e-1 4.639902576933e-1 4.775602303806e-2 2.569255830032e-2 1.392430335133e-2 2.777640492437e-2 4.429811950351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983821153279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.824734448669e-1 5.888389158871e-1 3.898583260800e-1 5.854409253267e-1 3.928039710920e-1 5.371407912301e-1 3.023387004250e-1 5.164197244165e-1 5.065237383958e-2 6.255210967637e-2 5.832966358113e-2 5.945585987200e-2 5.751634698589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022157689542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049625301262e-1 5.032628610784e-1 4.731138149167e-1 7.607920044760e-1 4.585958561570e-1 4.690095467973e-1 1.844823689246e-1 5.058004556108e-1 4.582915545258e-2 2.661752007459e-2 5.911327216504e-3 3.514947782502e-2 4.863077088595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017385792185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985805071948e-1 5.055141864601e-1 4.683134990941e-1 7.522693602737e-1 4.504009874571e-1 4.907575654708e-1 1.954300891919e-1 4.940443644175e-1 4.781508856713e-2 3.028936189048e-2 6.936585189315e-3 3.138253753471e-2 4.565165944389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011369512045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927100138965e-1 5.089799925429e-1 4.613656450058e-1 7.512294316983e-1 4.457335454909e-1 4.930073969264e-1 1.977056055007e-1 4.969890658718e-1 4.792069923966e-2 3.027998768914e-2 7.743907255065e-3 3.156648931965e-2 4.613773160805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994154540045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987388413505e-1 5.789478117706e-1 4.044418882431e-1 5.855763352135e-1 4.018327282953e-1 4.706888380836e-1 3.021581556714e-1 5.636605384146e-1 5.366026935548e-2 4.962581526176e-2 6.655370100242e-2 6.645851221747e-2 5.181110516515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996506921263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.073914901978e-1 5.754197731119e-1 4.009656370251e-1 6.008510203106e-1 4.089650868654e-1 4.688781190937e-1 2.962307649111e-1 5.531906333904e-1 5.546980233856e-2 5.313186883803e-2 6.144958587815e-2 6.358665936564e-2 5.097647993650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008637467481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936126899803e-1 5.087602190342e-1 4.594537943583e-1 7.521962980639e-1 4.443726269192e-1 4.958584572797e-1 1.953634558625e-1 4.949519794483e-1 4.844277591757e-2 3.207755895454e-2 6.526356353930e-3 3.122285075351e-2 4.579840455502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014195562703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893137651408e-1 5.128629338285e-1 4.674078058559e-1 7.544964449555e-1 4.447118061091e-1 4.788398901201e-1 1.847310017170e-1 5.196733116477e-1 4.600184521010e-2 2.614224748847e-2 5.471989532692e-3 3.561813062358e-2 4.892439047323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999075074845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770430233480e-1 5.196604699004e-1 4.327898342192e-1 7.567442689130e-1 4.500221008468e-1 5.104089227928e-1 1.793936793324e-1 5.055638288383e-1 4.711790670324e-2 3.406117687043e-2 2.872580991324e-3 3.492281512063e-2 4.847446696872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995193253569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766574036993e-1 5.200898934480e-1 4.469006823601e-1 7.537772862710e-1 4.453553131299e-1 4.989984674786e-1 1.800408048395e-1 5.064520574563e-1 4.662479417052e-2 3.372030888888e-2 3.424321051489e-3 3.472263335727e-2 4.842928741860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017086726641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968771433506e-1 5.071657776007e-1 4.655015041131e-1 7.621111252874e-1 4.466636751225e-1 4.798049728231e-1 1.820442587200e-1 5.153418644167e-1 4.598570247305e-2 2.675092030255e-2 5.146646330103e-3 3.493513802518e-2 4.875799807663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956070716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767108700022e-1 5.201116739270e-1 4.470204949103e-1 7.530830842958e-1 4.442476740135e-1 5.071658434726e-1 1.774995071447e-1 5.042472625381e-1 4.824577740202e-2 3.408025557523e-2 2.422802279859e-3 3.327217323313e-2 4.684865192140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993376654716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760732560317e-1 5.196459769792e-1 4.466289813490e-1 7.514589836436e-1 4.389640997151e-1 5.032052840093e-1 1.801495216100e-1 5.123093446170e-1 4.754627886624e-2 3.330199421879e-2 2.875385233058e-3 3.375456375486e-2 4.746298468860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997595216596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790920924698e-1 5.173455606336e-1 4.491077814062e-1 7.618873276681e-1 4.440265517511e-1 5.008534555288e-1 1.750574604950e-1 5.058802980420e-1 4.693788204871e-2 3.304046203253e-2 2.349573664094e-3 3.464859901252e-2 4.736817184311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997843462311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811145578895e-1 5.171549159495e-1 4.454930282438e-1 7.621565032781e-1 4.434804908746e-1 5.061480242867e-1 1.711343906570e-1 5.076436762199e-1 4.685455648800e-2 3.270341175002e-2 1.682876793592e-3 3.438432883415e-2 4.789270104573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020499161686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994073457639e-1 5.055764709165e-1 4.675631951987e-1 7.620242761711e-1 4.570910215984e-1 5.010454499035e-1 1.810625173347e-1 4.827150446346e-1 4.968655215453e-2 3.468365792333e-2 5.509190558458e-3 2.861992801731e-2 4.551451151116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993741445814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774555011651e-1 5.181492224055e-1 4.354121682187e-1 7.528155007637e-1 4.550354095768e-1 5.125186062267e-1 1.811263595543e-1 4.966901568559e-1 4.711609960707e-2 3.583041619712e-2 3.156800119482e-3 3.122609032740e-2 4.720911479653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017280484292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003202503461e-1 5.052291189870e-1 4.544343282266e-1 7.492147088119e-1 4.825636115378e-1 5.064803747873e-1 1.921686746771e-1 4.657956792167e-1 4.749611760484e-2 3.307869411227e-2 7.449002788473e-3 2.736607179390e-2 4.568385140176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997040860007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022742874876e-1 5.792792907429e-1 3.906759921390e-1 6.109616983481e-1 3.952661449465e-1 5.075046695427e-1 2.908602851009e-1 5.391179231654e-1 6.058302586952e-2 6.482309004952e-2 5.199941423241e-2 5.354706383538e-2 5.014797454751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015508444491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945652864495e-1 5.101848060486e-1 4.651837161752e-1 7.492442171851e-1 4.669710878659e-1 4.993941472232e-1 1.885473783796e-1 4.794924689276e-1 4.790131577041e-2 3.369412986519e-2 7.057353666125e-3 2.700454803814e-2 4.626798889632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984372573310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942181070401e-1 5.840017036814e-1 4.111314905717e-1 5.737051730532e-1 3.969289442910e-1 5.028348165902e-1 2.931423952099e-1 5.486665028449e-1 5.380283604120e-2 5.213472546326e-2 6.416201197307e-2 6.281574198444e-2 4.682812456579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997583097275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056581083726e-1 5.776012972526e-1 4.102146066346e-1 5.950718719091e-1 3.969592304352e-1 5.038480148399e-1 2.917093576720e-1 5.374633209220e-1 5.662955032318e-2 5.834296057799e-2 5.931639545818e-2 5.680967186482e-2 4.795871101308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017506415684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014599840698e-1 5.038510512794e-1 4.609210703443e-1 7.492315901862e-1 4.867365769388e-1 4.992221612205e-1 1.946077623253e-1 4.613260322907e-1 4.699460653957e-2 3.198611156719e-2 8.631390422657e-3 2.738297659762e-2 4.515510190152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994259563593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836228089612e-1 5.162153088282e-1 4.511960060172e-1 7.582039277188e-1 4.455854626773e-1 5.000629302155e-1 1.739869199490e-1 5.049300883901e-1 4.715043446556e-2 3.132468718602e-2 2.762172157915e-3 3.218582206591e-2 4.703299496081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993179598405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794923146882e-1 5.178076937111e-1 4.379750252916e-1 7.522251840948e-1 4.516598778142e-1 5.067353792410e-1 1.811749909431e-1 5.025523605183e-1 4.606767452032e-2 3.299488803365e-2 3.290217983191e-3 3.269456070961e-2 4.850943085595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994693314631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814555512450e-1 5.176373958281e-1 4.415335258197e-1 7.519326937891e-1 4.550128678960e-1 5.038038212766e-1 1.784340642996e-1 5.011154929876e-1 4.574296248954e-2 3.331233908358e-2 3.451968423322e-3 3.257864910183e-2 4.868198239088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994608683078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795314012650e-1 5.178858166965e-1 4.494358066094e-1 7.552830906163e-1 4.438640453318e-1 5.058199566402e-1 1.769200044683e-1 5.015585087041e-1 4.811619314925e-2 3.370296078049e-2 2.740325855163e-3 3.321448471210e-2 4.653608824919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994310515213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840031031764e-1 5.158282857474e-1 4.505161500666e-1 7.614441035127e-1 4.464792417781e-1 4.969842468750e-1 1.720753878586e-1 5.058541876327e-1 4.649359078478e-2 3.208126585150e-2 2.321309014811e-3 3.256516755496e-2 4.766447535943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995406011959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820693184748e-1 5.168476768278e-1 4.457240266170e-1 7.610254211913e-1 4.495791024630e-1 5.059094217255e-1 1.716761434966e-1 5.017994355492e-1 4.749147822086e-2 3.233499654851e-2 1.777157133530e-3 3.206103063889e-2 4.711080307250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994881043621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809001721438e-1 5.168047514003e-1 4.494544373532e-1 7.579307649255e-1 4.473618725057e-1 5.020010370361e-1 1.766523264806e-1 5.005994656067e-1 4.770119929715e-2 3.285967952107e-2 2.462963400916e-3 3.358287990915e-2 4.656949404066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019341922054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990560499338e-1 5.072072381480e-1 4.806323114532e-1 7.576522969650e-1 4.515121942318e-1 4.650484086509e-1 1.837193629074e-1 5.125964619373e-1 4.534160795635e-2 2.527336957914e-2 5.765114196806e-3 3.657177135718e-2 4.896573473669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997113462082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781546026260e-1 5.186290667743e-1 4.441501958949e-1 7.544958491255e-1 4.483780422537e-1 5.068113404610e-1 1.789032261674e-1 5.028750137340e-1 4.815224193110e-2 3.359224473932e-2 2.699240783740e-3 3.367331800212e-2 4.659907958905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995218044497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819329272577e-1 5.166378897650e-1 4.494697938627e-1 7.586615875593e-1 4.434022125604e-1 5.024281688494e-1 1.754800854255e-1 5.034299309717e-1 4.798678349098e-2 3.364830115855e-2 2.522060449457e-3 3.305012719076e-2 4.656817595593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019578947217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999779444315e-1 5.064930220597e-1 4.525447499837e-1 7.578376640808e-1 4.828943974016e-1 5.002138184523e-1 1.848700457387e-1 4.734041615918e-1 4.714849294600e-2 3.351786368734e-2 6.135615525747e-3 2.765187631539e-2 4.688929500285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994048513587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991848752497e-1 5.827799197559e-1 3.912332915461e-1 5.884428084035e-1 4.106596003721e-1 5.372956716299e-1 2.917592574581e-1 5.095126416276e-1 4.929917888926e-2 6.299648957216e-2 5.968752674616e-2 5.608852049073e-2 5.510873184532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996824024239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751354628097e-1 5.199759901465e-1 4.492449684693e-1 7.569810297371e-1 4.438711234582e-1 4.991278277521e-1 1.806833816219e-1 5.054610759617e-1 4.756931671757e-2 3.393722032777e-2 2.487624865858e-3 3.519005192520e-2 4.715895044609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007975396925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885048923892e-1 5.140892255948e-1 4.716117684178e-1 7.545294662236e-1 4.416768780783e-1 4.699632000805e-1 1.834401558888e-1 5.224973131313e-1 4.582675887750e-2 2.534879260682e-2 5.871116178874e-3 3.549478294797e-2 4.912104650957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974911317665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943347756422e-1 5.871376298061e-1 3.978600963473e-1 5.790238744960e-1 3.849425523867e-1 5.444098161815e-1 2.829952241835e-1 5.261301539023e-1 5.041222764475e-2 5.612785149196e-2 6.256984666522e-2 5.762051572141e-2 5.134675319636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036227486029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.169141234199e-1 4.969457502848e-1 4.746900558815e-1 7.691663102088e-1 4.716391691280e-1 4.695426578531e-1 1.827477551155e-1 4.945990903566e-1 4.613688150872e-2 2.679903532762e-2 9.333183003695e-3 2.935697065061e-2 4.835650328972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021423247709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951613848400e-1 5.091569430522e-1 4.491000855901e-1 7.691058768072e-1 4.702369482600e-1 4.989979505691e-1 1.756216439698e-1 4.884991754961e-1 4.719732975812e-2 3.623553599927e-2 5.173774396116e-3 2.903292831066e-2 4.790367066044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006253019787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821585404717e-1 5.144137040508e-1 4.437693071143e-1 7.738325714953e-1 4.534688830147e-1 4.999735913254e-1 1.725421920150e-1 5.000473357685e-1 4.663613496186e-2 3.432352107218e-2 1.650178713566e-3 3.567252237256e-2 4.776453741151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999959800817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797915596827e-1 5.164746929718e-1 4.478157820310e-1 7.521718025904e-1 4.551691533901e-1 4.980596191696e-1 1.837618390159e-1 4.988174752743e-1 4.661367220970e-2 3.512500798459e-2 3.233022827722e-3 3.552886488914e-2 4.739730878038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992544113895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780989315963e-1 5.195625607747e-1 4.466896289217e-1 7.511784541781e-1 4.438438632665e-1 5.078847683420e-1 1.791587242787e-1 5.003486554784e-1 4.917701741406e-2 3.376038491645e-2 2.532715987018e-3 3.415697927305e-2 4.615142946800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985181306190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898090453192e-1 5.862845233576e-1 3.847722783220e-1 5.937334037842e-1 3.907951160640e-1 5.467342421671e-1 2.888634261656e-1 5.213924751842e-1 5.063500515595e-2 6.171087940215e-2 5.831368470948e-2 5.677198028960e-2 5.536524626942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980883507851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960252009757e-1 5.853154704368e-1 3.945770485018e-1 5.777423516829e-1 3.942218534652e-1 5.438004996364e-1 2.894586561452e-1 5.201647565493e-1 5.016290494925e-2 5.827863978162e-2 6.481206775206e-2 5.501741181762e-2 5.130664615737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014614422269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930545873592e-1 5.109246121811e-1 4.761122961089e-1 7.605279531130e-1 4.470508189066e-1 4.659352364267e-1 1.824813913591e-1 5.175946001277e-1 4.597438950647e-2 2.508786222494e-2 5.850843978902e-3 3.529855458995e-2 4.872127638688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996413096102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801566461798e-1 5.173635706508e-1 4.483164159096e-1 7.550759337947e-1 4.479163785379e-1 5.027884755646e-1 1.783188317793e-1 5.026887955267e-1 4.776673696490e-2 3.302861778226e-2 2.580644873710e-3 3.378952386316e-2 4.662252467508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997076517319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791911357172e-1 5.184259260230e-1 4.409037607540e-1 7.563109478170e-1 4.437853476430e-1 5.086353847725e-1 1.765075993179e-1 5.094246335495e-1 4.718869495609e-2 3.300909211907e-2 2.074012186717e-3 3.337052781762e-2 4.824945464551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010949424068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918899956852e-1 5.108448366903e-1 4.424432643978e-1 7.535364656986e-1 4.715094273977e-1 5.116590624125e-1 1.845276590784e-1 4.833492279509e-1 4.784672662533e-2 3.315455071032e-2 5.435138514807e-3 2.791234657904e-2 4.684072232689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995107677959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797154318508e-1 5.179480707900e-1 4.504234986728e-1 7.541141219321e-1 4.402847565653e-1 5.063020882511e-1 1.773355552840e-1 5.045960739876e-1 4.833138498369e-2 3.345955690473e-2 2.788225678577e-3 3.332275648480e-2 4.648615657369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994272407351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831169541687e-1 5.168425086261e-1 4.429669181661e-1 7.501145183207e-1 4.567670226263e-1 5.009349470694e-1 1.805645245668e-1 4.998222580676e-1 4.543161256743e-2 3.283051808893e-2 3.981662722383e-3 3.242113273449e-2 4.847782962635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977779885923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942109520908e-1 5.855820819427e-1 4.323183172939e-1 5.477643955106e-1 3.900520739056e-1 4.948720901384e-1 2.989416982770e-1 5.565332621532e-1 5.011508567560e-2 4.381007021379e-2 7.255255446346e-2 6.458167206562e-2 4.644563219227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018139635188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941198725030e-1 5.110068103227e-1 4.666108906943e-1 7.548926111833e-1 4.694587062610e-1 4.955792423638e-1 1.854646711546e-1 4.796225626908e-1 4.732706662109e-2 3.213785438599e-2 7.350207887682e-3 2.784406354280e-2 4.672507557728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998507822372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777500106035e-1 5.192300188323e-1 4.453149031905e-1 7.594116743389e-1 4.449029981157e-1 5.055245664832e-1 1.750614722015e-1 5.071022335909e-1 4.766528949189e-2 3.437789174945e-2 1.936747200893e-3 3.262820437997e-2 4.760181219271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001818116813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815945139258e-1 5.154700680012e-1 4.515803383282e-1 7.617312026969e-1 4.433359651938e-1 5.013452914152e-1 1.791334308982e-1 5.031161451570e-1 4.777765977430e-2 3.446707021620e-2 2.951138175268e-3 3.303745454491e-2 4.627783848632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995382813543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792650670054e-1 5.174221576586e-1 4.422091134112e-1 7.534199613353e-1 4.530990334177e-1 5.066240356396e-1 1.805694966207e-1 4.972882256653e-1 4.735029727805e-2 3.533424280234e-2 3.337648224790e-3 3.257294713542e-2 4.689058734904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019974502155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966882746425e-1 5.068457324288e-1 4.650030024872e-1 7.693394856347e-1 4.504668129469e-1 5.017109539636e-1 1.782356157357e-1 4.884216420885e-1 4.946428724265e-2 3.330218147166e-2 5.665067127711e-3 2.903850753278e-2 4.579293885269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002232327628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833898876051e-1 5.158963253856e-1 4.525547313078e-1 7.631665142216e-1 4.410926170784e-1 5.066705735744e-1 1.717555181166e-1 5.017839913480e-1 4.950011695160e-2 3.668710272969e-2 1.715600633741e-3 3.261293531211e-2 4.540641336311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997595127032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769278995086e-1 5.189615562217e-1 4.484483292537e-1 7.576279162059e-1 4.483898604571e-1 4.996342102972e-1 1.763437064803e-1 5.060829666294e-1 4.672002099559e-2 3.521613985877e-2 2.599547927990e-3 3.289545757661e-2 4.774751561963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015455482499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920637786228e-1 5.109996339935e-1 4.464515397386e-1 7.569186009823e-1 4.780769860677e-1 5.083492459034e-1 1.830065284010e-1 4.779485546584e-1 4.779136511628e-2 3.380464797599e-2 5.826828836538e-3 2.716900646445e-2 4.704876573805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998815062920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818460910396e-1 5.167912031932e-1 4.443313794077e-1 7.630097281032e-1 4.494099637622e-1 5.026519325598e-1 1.736289313245e-1 5.036224953706e-1 4.667837350100e-2 3.348341071959e-2 1.917438075405e-3 3.336754637749e-2 4.807656948567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998097878037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825577694908e-1 5.157150542194e-1 4.441967295324e-1 7.640537154054e-1 4.511417580040e-1 5.025731935659e-1 1.724416262655e-1 5.029780866503e-1 4.675534140581e-2 3.308865605473e-2 2.103461993383e-3 3.302231625975e-2 4.747016918962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998136046227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808716721010e-1 5.168526175781e-1 4.474467940445e-1 7.555144739996e-1 4.426905186970e-1 5.031642733075e-1 1.794259431860e-1 5.084356182911e-1 4.749197307180e-2 3.177876532668e-2 2.802099467177e-3 3.449575142239e-2 4.716554573382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987360955884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938030842866e-1 5.855730816390e-1 3.984583899339e-1 5.936284527801e-1 3.827199478765e-1 5.398788386932e-1 2.879168613179e-1 5.230640619811e-1 5.144788833353e-2 5.861340256598e-2 5.802691853848e-2 6.034870567832e-2 5.388132225910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974983801127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943073522116e-1 5.861379840105e-1 3.789588980752e-1 5.800061453687e-1 4.014332109744e-1 5.514953989213e-1 2.839399086299e-1 5.218545020597e-1 4.836550855709e-2 6.114800908546e-2 6.371615055111e-2 5.078960635602e-2 5.283112632612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015448276475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921819636137e-1 5.100191938063e-1 4.630771898670e-1 7.690933480329e-1 4.493053892007e-1 4.792688885024e-1 1.757977636808e-1 5.158857046055e-1 4.646884460969e-2 2.647705284876e-2 4.151494189939e-3 3.430054321644e-2 4.942090030082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996029180737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763655595163e-1 5.191274113305e-1 4.526360722341e-1 7.520064136069e-1 4.430491478752e-1 4.980986230044e-1 1.806328914287e-1 5.076130799018e-1 4.733574217033e-2 3.474619064916e-2 2.917089375802e-3 3.456743700916e-2 4.693352263490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021604704804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004306332711e-1 5.058803939792e-1 4.612843623470e-1 7.658665179128e-1 4.563049587479e-1 4.801672800970e-1 1.765486229989e-1 5.115347606056e-1 4.624762123233e-2 2.680951550418e-2 3.798811218585e-3 3.680874746673e-2 4.992247942232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016151310526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969751753086e-1 5.084295735422e-1 4.426411457605e-1 7.669124329540e-1 4.686935520904e-1 5.107695637652e-1 1.749675384572e-1 4.846490088615e-1 4.889270959556e-2 3.343453162131e-2 3.484414552303e-3 2.938885506516e-2 4.691280895192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997995500589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791122707443e-1 5.175290958180e-1 4.503787221478e-1 7.616808129107e-1 4.393405275225e-1 5.047419818769e-1 1.760865916169e-1 5.050949224592e-1 4.847267811599e-2 3.431276690390e-2 2.144967453166e-3 3.292449391750e-2 4.617566910221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997775666008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791213477542e-1 5.177777235157e-1 4.406616956131e-1 7.629945165509e-1 4.475480939763e-1 5.053709487876e-1 1.722948423582e-1 5.081116036893e-1 4.684775868575e-2 3.459344283724e-2 1.694322603888e-3 3.266274933272e-2 4.809662030302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985150275765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864022853260e-1 5.864321924743e-1 4.044281053444e-1 5.899977693135e-1 3.829702782655e-1 5.329810189600e-1 2.972736906248e-1 5.201639014244e-1 5.198108842765e-2 5.905965311749e-2 5.826264596589e-2 6.086791431266e-2 5.432973220816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014074995297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967521044985e-1 5.076292668231e-1 4.511524419697e-1 7.555172337035e-1 4.666476225048e-1 5.027747010491e-1 1.836435242437e-1 4.872496968408e-1 4.749805297969e-2 3.293391426648e-2 5.097211565287e-3 2.964352155798e-2 4.753570329443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992644408363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772525192128e-1 5.195038990798e-1 4.420502590975e-1 7.534682109749e-1 4.449041523470e-1 5.085353598945e-1 1.783798828910e-1 5.053025541918e-1 4.802990580430e-2 3.323545319285e-2 2.610364291424e-3 3.266283144797e-2 4.670901593730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992959404235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768451299674e-1 5.185568439036e-1 4.514069404681e-1 7.531540316706e-1 4.355145647234e-1 5.007776332317e-1 1.808154678154e-1 5.126240160073e-1 4.781676599521e-2 3.226749627519e-2 2.830127675190e-3 3.354603062563e-2 4.680435587658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017226258728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971938833666e-1 5.077619496791e-1 4.469798623116e-1 7.514663000284e-1 4.822297651270e-1 5.064781396998e-1 1.898230951104e-1 4.740154983700e-1 4.707699107279e-2 3.370331907687e-2 7.337549953147e-3 2.635907389528e-2 4.680083103692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976659774811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893720166517e-1 5.869257395177e-1 3.824007104063e-1 5.655957592034e-1 4.129306263198e-1 5.482112282195e-1 2.985164201316e-1 5.135195183604e-1 4.803212907157e-2 6.170821741875e-2 6.752061318559e-2 5.048316544760e-2 5.144363087678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015118599720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934674380679e-1 5.100179478876e-1 4.634680264312e-1 7.612958484859e-1 4.451782231844e-1 4.815826065144e-1 1.786171478793e-1 5.193365411689e-1 4.663031918555e-2 2.632624437684e-2 4.718344763681e-3 3.560872554824e-2 4.887118622593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997435262150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797991823667e-1 5.182512768856e-1 4.433210905289e-1 7.560868322170e-1 4.425848071067e-1 5.065436325215e-1 1.792744260165e-1 5.051648795754e-1 4.814341040810e-2 3.323756851569e-2 2.843926385629e-3 3.505294481197e-2 4.713128481054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994202016021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790138891919e-1 5.184357802484e-1 4.452455849584e-1 7.600243288614e-1 4.481864824228e-1 5.061248407424e-1 1.726225082319e-1 5.032457092503e-1 4.743788208097e-2 3.228354033102e-2 1.943275549778e-3 3.252338460149e-2 4.711480954997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999609337809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821138483486e-1 5.164282925296e-1 4.509716827354e-1 7.570578722087e-1 4.479772045520e-1 4.981929521330e-1 1.795404366687e-1 5.039176869488e-1 4.658184468028e-2 3.235600637118e-2 3.209649796811e-3 3.352063774857e-2 4.774122308681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999092526963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827444232412e-1 5.155714781107e-1 4.543047288154e-1 7.539100475094e-1 4.435768338120e-1 4.948662502907e-1 1.811578143482e-1 5.074808474776e-1 4.717540878233e-2 3.224687081651e-2 3.913452000696e-3 3.505549436729e-2 4.708887739135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018179906605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986115137227e-1 5.063070383713e-1 4.885865193216e-1 7.456765968087e-1 4.500513303184e-1 4.559809953395e-1 1.950174132129e-1 5.165827263618e-1 4.487154041156e-2 2.441481760912e-2 8.108651987394e-3 3.614240720397e-2 4.782835593560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992376869755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800674076451e-1 5.180876096957e-1 4.410326423323e-1 7.499105222298e-1 4.488996261496e-1 5.032854790659e-1 1.795433035746e-1 5.066531290461e-1 4.596368593365e-2 3.266143784450e-2 2.942225118473e-3 3.429789904255e-2 4.903190207625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995760758892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817028611224e-1 5.171276222900e-1 4.493413368025e-1 7.617461247331e-1 4.452240831893e-1 5.027414805560e-1 1.715407706302e-1 5.048000601241e-1 4.764581610489e-2 3.201490638200e-2 2.117581031404e-3 3.283852919233e-2 4.691958673410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997796435830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830516286786e-1 5.153996570908e-1 4.545420914834e-1 7.574027872001e-1 4.491331901502e-1 4.966795662534e-1 1.784888082328e-1 4.998689754020e-1 4.748963885308e-2 3.160753398129e-2 3.630935320675e-3 3.428402077005e-2 4.621760241391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997280898779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832556935582e-1 5.158622388292e-1 4.480781172666e-1 7.572520154626e-1 4.472244940288e-1 5.000392809270e-1 1.779206392684e-1 5.056872110011e-1 4.685838432710e-2 3.109316992242e-2 3.542509148206e-3 3.320710549750e-2 4.726003954139e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996482612416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212251379549e0 4.019865262315e-1 1.173885835598e0 1.139534761140e0 1.872885588103e0 1.418521978946e-1 7.605406554148e-2 -6.969018266691e-2 5.242228357543e-3 1.671002997721e-2 1.256864979142e-2 9.587398195078e-3 3.614134703684e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994092546359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217350030912e0 3.988711188443e-1 1.693685456540e0 1.130999292148e0 1.357108171010e0 -1.462444097177e-2 7.421463456376e-2 8.903939232844e-2 4.045548734543e-3 1.121163810502e-2 1.261023041980e-2 1.472317375002e-2 4.858299975230e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982736218975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199917681703e0 4.093023581938e-1 1.698165078187e0 1.128517810472e0 1.340422078143e0 -1.245007247170e-2 7.553204391276e-2 9.574107434200e-2 3.880819590468e-3 1.136999727434e-2 1.279493261594e-2 1.498618859973e-2 4.556228412553e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989493500309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201906652848e0 4.076212188980e-1 1.159803785601e0 1.142998671038e0 1.870612021666e0 1.474772330331e-1 7.779668758111e-2 -6.687513291904e-2 5.132753776219e-3 1.728306111400e-2 1.249419614567e-2 9.799543519528e-3 3.442808006675e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993782953327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223030968971e0 3.962970931352e-1 1.692949124377e0 1.138539496483e0 1.345044545191e0 -1.372526660328e-2 7.520494299155e-2 8.928758367518e-2 4.019810109507e-3 1.110680276260e-2 1.255829659478e-2 1.470121926021e-2 4.768336378410e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988634378100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208139244705e0 4.039424973504e-1 1.691528478770e0 1.128421040419e0 1.349211381489e0 -1.123904372642e-2 7.614677528743e-2 9.453665034560e-2 4.200933296681e-3 1.123554025123e-2 1.289460480389e-2 1.477542868914e-2 4.840846419225e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996678976403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230187145240e0 3.929289910100e-1 1.171753911419e0 1.143409628143e0 1.866993090565e0 1.387439414168e-1 7.339163880215e-2 -6.752432470236e-2 5.048542417706e-3 1.621404684210e-2 1.266662211666e-2 9.057895267894e-3 3.807847865643e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991848908380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216269532439e0 4.018694181403e-1 1.660390068520e0 1.125071182832e0 1.390172500731e0 -5.017822796903e-3 7.647193237926e-2 7.869347231265e-2 3.772031644377e-3 1.145565632317e-2 1.247351116118e-2 1.542996892999e-2 4.797455762931e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947436585523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153508476285e0 4.345329523697e-1 1.114200489378e0 1.115005939979e0 1.838210440947e0 1.944229070396e-1 8.843610296599e-2 -4.296389333737e-2 5.387101093412e-3 1.751484411959e-2 1.532379770797e-2 9.582252473512e-3 4.275174500897e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982052191105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200159119655e0 4.100095176416e-1 1.667232444361e0 1.127129450201e0 1.361999579569e0 -3.652241484816e-3 8.028437112357e-2 9.023622958541e-2 4.002103614260e-3 1.148750417749e-2 1.259559033913e-2 1.562736416334e-2 4.941158157873e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983073322491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208060611632e0 4.058136797814e-1 1.678579266562e0 1.119283004615e0 1.372100866129e0 -8.113438484486e-3 7.645799127845e-2 8.364418149129e-2 3.774381425121e-3 1.140612838102e-2 1.247468369922e-2 1.510235455915e-2 4.489611420921e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981923275675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200596862696e0 4.089244181518e-1 1.709336506045e0 1.115551746487e0 1.332850981830e0 -1.322857290799e-2 7.782020372196e-2 1.016876131272e-1 4.107722157817e-3 1.123513081797e-2 1.312419067561e-2 1.506260300157e-2 4.853869872389e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971227565136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189316055439e0 4.163450701931e-1 1.676525765753e0 1.117415310089e0 1.346456780207e0 -4.152067944439e-3 7.924947919156e-2 1.015929510324e-1 4.034941780387e-3 1.157361549043e-2 1.303650308407e-2 1.518045043546e-2 4.652710384926e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964788476376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175035400145e0 4.233046207514e-1 1.676733941017e0 1.113598183754e0 1.336138671063e0 7.881877029097e-5 8.109929500344e-2 1.095418334616e-1 4.084040520783e-3 1.151899144012e-2 1.372897077937e-2 1.515234018467e-2 4.773369485890e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003907137983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236999604522e0 3.888563477229e-1 1.693146399881e0 1.150554484354e0 1.356948423067e0 -1.781160690531e-2 7.023372518904e-2 7.875975186599e-2 3.935083023012e-3 1.095430225561e-2 1.211689589276e-2 1.437601718425e-2 4.837709931553e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979919098795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202606771911e0 4.076059454091e-1 1.156553138135e0 1.127067315550e0 1.853533203952e0 1.590061314534e-1 7.995862410660e-2 -5.542572070754e-2 5.307402162002e-3 1.680873322178e-2 1.357757272544e-2 9.198045059270e-3 4.121935817713e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983324129370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206881729256e0 4.052936757268e-1 1.167415833249e0 1.131268967176e0 1.853574296382e0 1.544762578189e-1 7.642918444373e-2 -6.040677682259e-2 5.292816507315e-3 1.648669899579e-2 1.334970819990e-2 9.252103099086e-3 4.009635337348e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964568308412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174511467211e0 4.232392145122e-1 1.667947517956e0 1.126386158547e0 1.329348607900e0 2.946078554379e-3 8.072642067063e-2 1.099828903466e-1 4.262574262167e-3 1.160702212554e-2 1.363645392233e-2 1.512460258063e-2 4.849299823825e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.248717283193e-2" y3="-1.401394405748e-2" z3="2.680899622504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188610242070e0" y3="6.948667762413e-1" z3="-9.678692220874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152589094360e0" y3="2.141892119776e0" z3="-3.495725092217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.282535537543e-2" y3="2.891845630910e0" z3="5.517825064666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514884083019e0" y3="-3.482115229788e-3" z3="6.736206318154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270196865792e0" y3="6.827453321218e-1" z3="-2.301350933742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277123369605e0" y3="2.195690463259e0" z3="-1.533844141596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517239474625e0" y3="2.870361270308e0" z3="1.571001334548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951111561334e0" y3="1.761480491429e-2" z3="3.433182943802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709349797744e0" y3="7.215980631368e-1" z3="-1.221893318328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687403435965e0" y3="2.144644031419e0" z3="-1.384768928040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907546429361e0" y3="2.892250442716e0" z3="-2.223266728321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377575232517e0" y3="-1.504166166120e-2" z3="-5.226230152488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180565199350e0" y3="6.889572267452e-1" z3="-1.319564038769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212273041666e0" y3="2.141714241519e0" z3="-3.626576414732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401786849066e0" y3="2.872626327757e0" z3="3.708799964911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882697773449e0" y3="-1.672645107550e-2" z3="1.036326965553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649944438120e0" y3="6.844678756920e-1" z3="-2.297840727919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661224925905e0" y3="2.187743747029e0" z3="-8.381142745042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864555356060e0" y3="2.853029583684e0" z3="3.790066001825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230343480817e1" y3="-1.068260328018e-2" z3="2.218174845865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106705373276e1" y3="7.014698230837e-1" z3="2.256035924565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106545658054e1" y3="2.139664721732e0" z3="3.668662811158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227586706134e1" y3="2.862168355516e0" z3="4.062402683857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471979088313e1" y3="1.607802271934e-2" z3="-4.301509398995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351728837897e1" y3="6.943170832721e-1" z3="1.094682414354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347029610177e1" y3="2.151358363110e0" z3="-4.917608085746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474298253572e1" y3="2.903323612678e0" z3="-1.355779280116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724430894722e1" y3="-2.767095612201e-2" z3="-3.456871819714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593764003952e1" y3="7.387417044194e-1" z3="-4.078796871161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599463948165e1" y3="2.169334368836e0" z3="-1.565607247217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719404133704e1" y3="2.837348225916e0" z3="-8.148505541455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969505274662e1" y3="2.532680628509e-2" z3="4.496707106560e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846858707393e1" y3="7.404062511486e-1" z3="-1.510285930222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842657299542e1" y3="2.117154561981e0" z3="-1.657106043445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966052749249e1" y3="2.880378423749e0" z3="-3.001459501759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.505720933195e-2" y3="4.244926285344e0" z3="3.292501700886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234566664490e0" y3="4.958087466948e0" z3="3.462393028071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230774033786e0" y3="6.383960945334e0" z3="5.118140232771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.776457765128e-4" y3="7.093559761227e0" z3="5.643972983640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497245638257e0" y3="4.272750007710e0" z3="3.790081294268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256304927233e0" y3="4.976349969764e0" z3="4.711746518893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244482664102e0" y3="6.375152948953e0" z3="5.451271116919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477928305435e0" y3="7.111082735190e0" z3="4.155406825081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935848603595e0" y3="4.284533708336e0" z3="1.917172256428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722540930282e0" y3="4.977324248595e0" z3="3.869843602523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732217467004e0" y3="6.401302508510e0" z3="3.439196481769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928218754238e0" y3="7.068472295734e0" z3="8.329478565178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387545958530e0" y3="4.237546201351e0" z3="2.535906745122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151329292972e0" y3="4.960292072473e0" z3="2.373394490808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165957777792e0" y3="6.381369981641e0" z3="1.692823417150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391014698532e0" y3="7.049778161465e0" z3="8.005424489021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844187245533e0" y3="4.254764566174e0" z3="5.493969593387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612963781746e0" y3="4.953812000657e0" z3="4.361974091146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609106441851e0" y3="6.359883687224e0" z3="3.115691288353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849586511729e0" y3="7.050630158772e0" z3="2.795970574078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229597846030e1" y3="4.256167559225e0" z3="5.476157094782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107255496767e1" y3="4.970612259416e0" z3="6.348393097763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105627587244e1" y3="6.391752385552e0" z3="5.057859769181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230490303559e1" y3="7.117889818900e0" z3="4.197845321543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475455732550e1" y3="4.306056391929e0" z3="2.554799805663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354461537108e1" y3="4.984218902203e0" z3="4.722929072264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354271387372e1" y3="6.397835059756e0" z3="4.967111611556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477117880747e1" y3="7.098603757806e0" z3="3.642586324309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722000939856e1" y3="4.268941471694e0" z3="6.317321659769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598533990500e1" y3="4.988561222748e0" z3="1.976732161474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597659025026e1" y3="6.388166392086e0" z3="2.457941888457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718690718228e1" y3="7.126913348031e0" z3="-6.330479903034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967893864039e1" y3="4.274217807952e0" z3="1.276686589432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843612340822e1" y3="4.938356565460e0" z3="1.430644576490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848449110729e1" y3="6.384062434951e0" z3="-1.974476176415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968786327435e1" y3="7.108566883505e0" z3="3.555724965974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.696569548844e-2" y3="8.492211916346e0" z3="4.077338534105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226674762016e0" y3="9.222873308983e0" z3="3.801526833582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228645682943e0" y3="1.065608577931e1" z3="2.548367286337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.117565582367e-2" y3="1.137640243961e1" z3="5.421487552373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453760310117e0" y3="8.474834863704e0" z3="2.090900355319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200030822434e0" y3="9.166249742220e0" z3="1.593940480190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219416962045e0" y3="1.063920034888e1" z3="-2.044583747128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490672694755e0" y3="1.135599426240e1" z3="-6.075510036078e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899924354346e0" y3="8.457998145010e0" z3="-3.631537229028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631962508329e0" y3="9.204511949783e0" z3="-2.467117365866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688021686990e0" y3="1.065291365006e1" z3="-1.789547225815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914639642283e0" y3="1.133617025727e1" z3="1.338890749445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416761798005e0" y3="8.474070249741e0" z3="-2.417723461482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157810586717e0" y3="9.236268211675e0" z3="-3.966868797544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152651822458e0" y3="1.064659914652e1" z3="1.191699107225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362392969005e0" y3="1.131628700232e1" z3="1.836334019502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838285549958e0" y3="8.451563026606e0" z3="-1.460103987854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622391126999e0" y3="9.221670473781e0" z3="4.393197868201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613136193810e0" y3="1.059314684951e1" z3="1.277554039446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857760699252e0" y3="1.131203063618e1" z3="1.569867912568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232386397434e1" y3="8.451761711845e0" z3="5.557830344439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111183290806e1" y3="9.192652711754e0" z3="-2.821483822557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108276039687e1" y3="1.064231846123e1" z3="-2.442431150470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228497647807e1" y3="1.134603706652e1" z3="5.140933736989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479447447960e1" y3="8.495488084331e0" z3="9.842540410015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355668329220e1" y3="9.124104802554e0" z3="-2.522640483180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353644781529e1" y3="1.069129617465e1" z3="-2.933522339467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477442694838e1" y3="1.138049775553e1" z3="-1.738387157303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721402594930e1" y3="8.558695939187e0" z3="1.838845590224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598585133269e1" y3="9.237575454625e0" z3="8.032436299437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598863003395e1" y3="1.066622585283e1" z3="9.402212344892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722473160336e1" y3="1.134107941382e1" z3="1.112488893930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966128605236e1" y3="8.514633939940e0" z3="3.812622902062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842520594380e1" y3="9.232732333379e0" z3="3.006032156002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842733176040e1" y3="1.065773201974e1" z3="2.858695845368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967138392985e1" y3="1.136559394492e1" z3="2.781331508011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.987848099932e-3" y3="1.275632278809e1" z3="-3.651330788393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206580318295e0" y3="1.349905631478e1" z3="1.111684981506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228222161978e0" y3="1.490707932005e1" z3="3.671233000320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.831940891362e-2" y3="1.563972041387e1" z3="-3.361511584666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493674279594e0" y3="1.275199504317e1" z3="6.273854785309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259705605070e0" y3="1.344671957798e1" z3="-2.966263264055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279885329265e0" y3="1.492546796654e1" z3="-3.647577106487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489373495591e0" y3="1.562681362120e1" z3="7.673813886673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912312455044e0" y3="1.274867535641e1" z3="3.064146829514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690072030531e0" y3="1.346372144416e1" z3="2.222238650570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682109244445e0" y3="1.490192096554e1" z3="2.440850515283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912459009639e0" y3="1.560139856944e1" z3="3.515403525350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372483827803e0" y3="1.273837767821e1" z3="3.473813818841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147427927209e0" y3="1.345408601541e1" z3="3.896550577894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151377491094e0" y3="1.487398417915e1" z3="3.795060214167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379344066726e0" y3="1.554955362247e1" z3="2.616632921237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847389795007e0" y3="1.272336520307e1" z3="2.442990064037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600046565362e0" y3="1.344248855725e1" z3="3.025780087505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583799297815e0" y3="1.484643431199e1" z3="2.180080165699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806031276244e0" y3="1.557333387639e1" z3="-1.601657322531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229323129393e1" y3="1.273873139475e1" z3="2.681257627812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106493497753e1" y3="1.341542469459e1" z3="2.397364415492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109271797660e1" y3="1.483044259650e1" z3="-9.787008489545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233457481147e1" y3="1.556571633536e1" z3="4.585439521999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472845536760e1" y3="1.277701374587e1" z3="1.719484568822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352650171562e1" y3="1.346657320385e1" z3="2.752202039080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352257777415e1" y3="1.490284381066e1" z3="2.372321834334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476989162416e1" y3="1.563498114993e1" z3="3.122068923452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725220374176e1" y3="1.278299653951e1" z3="-8.721144589623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596282218201e1" y3="1.353070839061e1" z3="-2.122976672747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599541842264e1" y3="1.494567154180e1" z3="3.267433540455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721879734937e1" y3="1.562624302593e1" z3="3.864112267276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968154589963e1" y3="1.278947212671e1" z3="2.384027365608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847710562207e1" y3="1.350987231505e1" z3="2.158937083617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846190204617e1" y3="1.490608358944e1" z3="3.073331113265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969073140602e1" y3="1.561606616809e1" z3="2.545509006857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.657457391917e-4" y3="1.710276820071e1" z3="-1.120241917457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231035534490e0" y3="1.777146496775e1" z3="2.945431379493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217215149866e0" y3="1.918361283610e1" z3="3.196540555731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.019017775689e-2" y3="1.987622634082e1" z3="2.267845416626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472747827507e0" y3="1.702840218398e1" z3="2.325548790569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266464464210e0" y3="1.777246671406e1" z3="1.611526747808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262622288606e0" y3="1.915554528440e1" z3="2.547511957170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502917717381e0" y3="1.986917544186e1" z3="2.651680361262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901131188882e0" y3="1.700484934890e1" z3="3.230618472573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702945186546e0" y3="1.773180494508e1" z3="3.627592856292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717632640683e0" y3="1.916026228555e1" z3="3.155054751870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945542142823e0" y3="1.987826509650e1" z3="2.077836805798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398690363281e0" y3="1.697595605943e1" z3="-7.901645695828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120550613573e0" y3="1.772837429336e1" z3="-8.434633186068e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162665714653e0" y3="1.917495311706e1" z3="1.658169538570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382650536769e0" y3="1.985233251309e1" z3="9.636315174983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849440447947e0" y3="1.703246777819e1" z3="1.440146453115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641822840491e0" y3="1.773336953654e1" z3="7.648485961266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630002618833e0" y3="1.913153288045e1" z3="9.451283555637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861438520044e0" y3="1.983339943120e1" z3="1.212557640639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230547259599e1" y3="1.698438994615e1" z3="-2.812584585831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106167686923e1" y3="1.771846614907e1" z3="-4.280075791061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108269312217e1" y3="1.912096599752e1" z3="7.851179015965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231308605970e1" y3="1.984816522169e1" z3="1.123744046439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479191883453e1" y3="1.703131592001e1" z3="2.296615133824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358846296883e1" y3="1.774045143917e1" z3="-1.834511274519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354494014952e1" y3="1.917928891228e1" z3="3.871557816157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475664500092e1" y3="1.987641551723e1" z3="3.529865186895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722492432093e1" y3="1.704421889576e1" z3="4.399719524704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599929637961e1" y3="1.774746919529e1" z3="3.239582102388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600542222126e1" y3="1.916189714158e1" z3="1.248389431737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721648328089e1" y3="1.984282964043e1" z3="7.622223315800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968608854114e1" y3="1.705333263465e1" z3="3.540635364720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845251710446e1" y3="1.776055821135e1" z3="4.330921709540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844557860738e1" y3="1.917094288718e1" z3="2.969346259071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967286237178e1" y3="1.989193876901e1" z3="2.344895502608e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.268976484455e-1" y3="1.653409570039e1" z3="-1.469220097972e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676129451574e0" y3="1.729519751658e1" z3="-1.300794580559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304542852885e1" y3="1.734082500490e1" z3="-1.484126190016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390795432538e0" y3="1.414178666201e1" z3="-1.581307092639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042109242249e1" y3="1.510567772465e1" z3="-1.389480448119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659759737845e1" y3="1.324094197728e1" z3="-1.305829543573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149154073802e0" y3="9.760428612301e0" z3="-1.353619452994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905797967209e0" y3="8.869088910909e0" z3="-1.577814019385e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352098261961e1" y3="9.883060079263e0" z3="-1.480009390917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105855271979e0" y3="8.731831620693e0" z3="-1.547941173471e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043507328936e1" y3="8.708161352885e0" z3="-1.473502417625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788158814259e1" y3="6.771296465589e0" z3="-1.292344455106e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766317417451e0" y3="2.625501468726e0" z3="-1.569691843679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.518775382683e0" y3="2.634653844774e0" z3="-1.525099285386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393995355470e1" y3="2.628339155121e0" z3="-1.349887918263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.285751124965e0" y3="1.480872354620e0" z3="-1.435556179630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767913914530e0" y3="1.526396403435e0" z3="-1.398640951690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657991673906e1" y3="2.460922669897e-1" z3="-1.608940233654e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.014,.0268;-1.1886,.6949,-.0968;-1.1526,2.1419,-.3496;.0328,2.8918,.0552;2.5149,-.0035,.0674;1.2702,.6827,-.2301;1.2771,2.1957,-.1534;2.5172,2.8704,.1571;4.9511,.0176,.0343;3.7093,.7216,-.0122;3.6874,2.1446,-.0138;4.9075,2.8923,-.2223;7.3776,-.015,-.0523;6.1806,.689,-.132;6.2123,2.1417,-.3627;7.4018,2.8726,.0371;9.8827,-.0167,.1036;8.6499,.6845,-.2298;8.6612,2.1877,-.0838;9.8646,2.853,.379;12.3034,-.0107,.2218;11.0671,.7015,.2256;11.0655,2.1397,.3669;12.2759,2.8622,.4062;14.7198,.0161,-.043;13.5173,.6943,.1095;13.4703,2.1514,-.0492;14.743,2.9033,-.1356;17.2443,-.0277,-.3457;15.9376,.7387,-.4079;15.9946,2.1693,-.1566;17.194,2.8373,-.0815;19.6951,.0253,.0045;18.4686,.7404,-.151;18.4266,2.1172,-.1657;19.6605,2.8804,-.3001;.0151,4.2449,.3293;-1.2346,4.9581,.3462;-1.2308,6.384,.5118;-.0005,7.0936,.5644;2.4972,4.2728,.379;1.2563,4.9763,.4712;1.2445,6.3752,.5451;2.4779,7.1111,.4155;4.9358,4.2845,.1917;3.7225,4.9773,.387;3.7322,6.4013,.3439;4.9282,7.0685,.0833;7.3875,4.2375,.2536;6.1513,4.9603,.2373;6.166,6.3814,.1693;7.391,7.0498,.0801;9.8442,4.2548,.5494;8.613,4.9538,.4362;8.6091,6.3599,.3116;9.8496,7.0506,.2796;12.296,4.2562,.5476;11.0726,4.9706,.6348;11.0563,6.3918,.5058;12.3049,7.1179,.4198;14.7546,4.3061,.2555;13.5446,4.9842,.4723;13.5427,6.3978,.4967;14.7712,7.0986,.3643;17.22,4.2689,.0632;15.9853,4.9886,.1977;15.9766,6.3882,.2458;17.1869,7.1269,-.0633;19.6789,4.2742,.1277;18.4361,4.9384,.1431;18.4845,6.3841,-.0197;19.6879,7.1086,.3556;-.027,8.4922,.4077;-1.2267,9.2229,.3802;-1.2286,10.6561,.2548;-.0212,11.3764,.0542;2.4538,8.4748,.2091;1.2,9.1662,.0159;1.2194,10.6392,-.2045;2.4907,11.356,-.0061;4.8999,8.458,-.3632;3.632,9.2045,-.2467;3.688,10.6529,-.0179;4.9146,11.3362,.1339;7.4168,8.4741,-.2418;6.1578,9.2363,-.3967;6.1527,10.6466,.0119;7.3624,11.3163,.1836;9.8383,8.4516,-.146;8.6224,9.2217,.0439;8.6131,10.5931,.1278;9.8578,11.312,.157;12.3239,8.4518,.0556;11.1118,9.1927,-.2821;11.0828,10.6423,-.0244;12.285,11.346,.0514;14.7945,8.4955,.0984;13.5567,9.1241,-.2523;13.5364,10.6913,-.2934;14.7744,11.3805,-.0174;17.214,8.5587,.1839;15.9859,9.2376,.0803;15.9886,10.6662,.0094;17.2247,11.3411,.1112;19.6613,8.5146,.3813;18.4252,9.2327,.3006;18.4273,10.6577,.2859;19.6714,11.3656,.2781;-.008,12.7563,-.0365;-1.2066,13.4991,.1112;-1.2282,14.9071,.0367;-.0183,15.6397,-.3362;2.4937,12.752,.0627;1.2597,13.4467,-.2966;1.2799,14.9255,-.3648;2.4894,15.6268,.0767;4.9123,12.7487,.3064;3.6901,13.4637,.2222;3.6821,14.9019,.2441;4.9125,15.6014,.3515;7.3725,12.7384,.3474;6.1474,13.4541,.3897;6.1514,14.874,.3795;7.3793,15.5496,.2617;9.8474,12.7234,.2443;8.6,13.4425,.3026;8.5838,14.8464,.218;9.806,15.5733,-.1602;12.2932,12.7387,.2681;11.0649,13.4154,.2397;11.0927,14.8304,-.0979;12.3346,15.5657,.0459;14.7285,12.777,.1719;13.5265,13.4666,.2752;13.5226,14.9028,.2372;14.7699,15.635,.3122;17.2522,12.783,-.0872;15.9628,13.5307,-.0212;15.9954,14.9457,.3267;17.2188,15.6262,.3864;19.6815,12.7895,.2384;18.4771,13.5099,.2159;18.4619,14.9061,.3073;19.6907,15.6161,.2546;-.0005,17.1028,-.112;-1.231,17.7715,.2945;-1.2172,19.1836,.3197;.0202,19.8762,.2268;2.4727,17.0284,.2326;1.2665,17.7725,.1612;1.2626,19.1555,.2548;2.5029,19.8692,.2652;4.9011,17.0048,.3231;3.7029,17.7318,.3628;3.7176,19.1603,.3155;4.9455,19.8783,.2078;7.3987,16.976,-.079;6.1206,17.7284,-.0084;6.1627,19.175,.1658;7.3827,19.8523,.0964;9.8494,17.0325,.0144;8.6418,17.7334,.0765;8.63,19.1315,.0945;9.8614,19.8334,.1213;12.3055,16.9844,-.2813;11.0617,17.7185,-.0428;11.0827,19.121,.0785;12.3131,19.8482,.1124;14.7919,17.0313,.2297;13.5885,17.7405,-.1835;13.5449,19.1793,.0387;14.7566,19.8764,.0353;17.2249,17.0442,.44;15.9993,17.7475,.324;16.0054,19.1619,.1248;17.2165,19.8428,.0762;19.6861,17.0533,.3541;18.4525,17.7606,.4331;18.4456,19.1709,.2969;19.6729,19.8919,.2345;-.1269,16.5341,-1.4692;6.6761,17.2952,-1.3008;13.0454,17.3408,-1.4841;1.3908,14.1418,-1.5813;10.4211,15.1057,-1.3895;16.5976,13.2409,-1.3058;1.1492,9.7604,-1.3536;6.9058,8.8691,-1.5778;13.521,9.8831,-1.48;4.1059,8.7318,-1.5479;10.4351,8.7082,-1.4735;17.8816,6.7713,-1.2923;-1.7663,2.6255,-1.5697;5.5188,2.6347,-1.5251;13.94,2.6283,-1.3499;1.2858,1.4809,-1.4356;8.7679,1.5264,-1.3986;16.5799,.2461,-1.6089;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="152">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.248717283193e-2" y3="-1.401394405748e-2" z3="2.680899622504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188610242070e0" y3="6.948667762413e-1" z3="-9.678692220874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152589094360e0" y3="2.141892119776e0" z3="-3.495725092217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.282535537543e-2" y3="2.891845630910e0" z3="5.517825064666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514884083019e0" y3="-3.482115229788e-3" z3="6.736206318154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270196865792e0" y3="6.827453321218e-1" z3="-2.301350933742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277123369605e0" y3="2.195690463259e0" z3="-1.533844141596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517239474625e0" y3="2.870361270308e0" z3="1.571001334548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951111561334e0" y3="1.761480491429e-2" z3="3.433182943802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709349797744e0" y3="7.215980631368e-1" z3="-1.221893318328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687403435965e0" y3="2.144644031419e0" z3="-1.384768928040e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907546429361e0" y3="2.892250442716e0" z3="-2.223266728321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377575232517e0" y3="-1.504166166120e-2" z3="-5.226230152488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180565199350e0" y3="6.889572267452e-1" z3="-1.319564038769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212273041666e0" y3="2.141714241519e0" z3="-3.626576414732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401786849066e0" y3="2.872626327757e0" z3="3.708799964911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882697773449e0" y3="-1.672645107550e-2" z3="1.036326965553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649944438120e0" y3="6.844678756920e-1" z3="-2.297840727919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661224925905e0" y3="2.187743747029e0" z3="-8.381142745042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864555356060e0" y3="2.853029583684e0" z3="3.790066001825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230343480817e1" y3="-1.068260328018e-2" z3="2.218174845865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106705373276e1" y3="7.014698230837e-1" z3="2.256035924565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106545658054e1" y3="2.139664721732e0" z3="3.668662811158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227586706134e1" y3="2.862168355516e0" z3="4.062402683857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471979088313e1" y3="1.607802271934e-2" z3="-4.301509398995e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351728837897e1" y3="6.943170832721e-1" z3="1.094682414354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347029610177e1" y3="2.151358363110e0" z3="-4.917608085746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474298253572e1" y3="2.903323612678e0" z3="-1.355779280116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724430894722e1" y3="-2.767095612201e-2" z3="-3.456871819714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593764003952e1" y3="7.387417044194e-1" z3="-4.078796871161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599463948165e1" y3="2.169334368836e0" z3="-1.565607247217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719404133704e1" y3="2.837348225916e0" z3="-8.148505541455e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969505274662e1" y3="2.532680628509e-2" z3="4.496707106560e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846858707393e1" y3="7.404062511486e-1" z3="-1.510285930222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842657299542e1" y3="2.117154561981e0" z3="-1.657106043445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966052749249e1" y3="2.880378423749e0" z3="-3.001459501759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.505720933195e-2" y3="4.244926285344e0" z3="3.292501700886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234566664490e0" y3="4.958087466948e0" z3="3.462393028071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230774033786e0" y3="6.383960945334e0" z3="5.118140232771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.776457765128e-4" y3="7.093559761227e0" z3="5.643972983640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497245638257e0" y3="4.272750007710e0" z3="3.790081294268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256304927233e0" y3="4.976349969764e0" z3="4.711746518893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244482664102e0" y3="6.375152948953e0" z3="5.451271116919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477928305435e0" y3="7.111082735190e0" z3="4.155406825081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935848603595e0" y3="4.284533708336e0" z3="1.917172256428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722540930282e0" y3="4.977324248595e0" z3="3.869843602523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732217467004e0" y3="6.401302508510e0" z3="3.439196481769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928218754238e0" y3="7.068472295734e0" z3="8.329478565178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387545958530e0" y3="4.237546201351e0" z3="2.535906745122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151329292972e0" y3="4.960292072473e0" z3="2.373394490808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165957777792e0" y3="6.381369981641e0" z3="1.692823417150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391014698532e0" y3="7.049778161465e0" z3="8.005424489021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844187245533e0" y3="4.254764566174e0" z3="5.493969593387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612963781746e0" y3="4.953812000657e0" z3="4.361974091146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609106441851e0" y3="6.359883687224e0" z3="3.115691288353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849586511729e0" y3="7.050630158772e0" z3="2.795970574078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229597846030e1" y3="4.256167559225e0" z3="5.476157094782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107255496767e1" y3="4.970612259416e0" z3="6.348393097763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105627587244e1" y3="6.391752385552e0" z3="5.057859769181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230490303559e1" y3="7.117889818900e0" z3="4.197845321543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475455732550e1" y3="4.306056391929e0" z3="2.554799805663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354461537108e1" y3="4.984218902203e0" z3="4.722929072264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354271387372e1" y3="6.397835059756e0" z3="4.967111611556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477117880747e1" y3="7.098603757806e0" z3="3.642586324309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722000939856e1" y3="4.268941471694e0" z3="6.317321659769e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598533990500e1" y3="4.988561222748e0" z3="1.976732161474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597659025026e1" y3="6.388166392086e0" z3="2.457941888457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718690718228e1" y3="7.126913348031e0" z3="-6.330479903034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967893864039e1" y3="4.274217807952e0" z3="1.276686589432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843612340822e1" y3="4.938356565460e0" z3="1.430644576490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848449110729e1" y3="6.384062434951e0" z3="-1.974476176415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968786327435e1" y3="7.108566883505e0" z3="3.555724965974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.696569548844e-2" y3="8.492211916346e0" z3="4.077338534105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226674762016e0" y3="9.222873308983e0" z3="3.801526833582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228645682943e0" y3="1.065608577931e1" z3="2.548367286337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.117565582367e-2" y3="1.137640243961e1" z3="5.421487552373e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453760310117e0" y3="8.474834863704e0" z3="2.090900355319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200030822434e0" y3="9.166249742220e0" z3="1.593940480190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219416962045e0" y3="1.063920034888e1" z3="-2.044583747128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490672694755e0" y3="1.135599426240e1" z3="-6.075510036078e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899924354346e0" y3="8.457998145010e0" z3="-3.631537229028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631962508329e0" y3="9.204511949783e0" z3="-2.467117365866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688021686990e0" y3="1.065291365006e1" z3="-1.789547225815e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914639642283e0" y3="1.133617025727e1" z3="1.338890749445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416761798005e0" y3="8.474070249741e0" z3="-2.417723461482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157810586717e0" y3="9.236268211675e0" z3="-3.966868797544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152651822458e0" y3="1.064659914652e1" z3="1.191699107225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362392969005e0" y3="1.131628700232e1" z3="1.836334019502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838285549958e0" y3="8.451563026606e0" z3="-1.460103987854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622391126999e0" y3="9.221670473781e0" z3="4.393197868201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613136193810e0" y3="1.059314684951e1" z3="1.277554039446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857760699252e0" y3="1.131203063618e1" z3="1.569867912568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232386397434e1" y3="8.451761711845e0" z3="5.557830344439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111183290806e1" y3="9.192652711754e0" z3="-2.821483822557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108276039687e1" y3="1.064231846123e1" z3="-2.442431150470e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228497647807e1" y3="1.134603706652e1" z3="5.140933736989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479447447960e1" y3="8.495488084331e0" z3="9.842540410015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355668329220e1" y3="9.124104802554e0" z3="-2.522640483180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353644781529e1" y3="1.069129617465e1" z3="-2.933522339467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477442694838e1" y3="1.138049775553e1" z3="-1.738387157303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721402594930e1" y3="8.558695939187e0" z3="1.838845590224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598585133269e1" y3="9.237575454625e0" z3="8.032436299437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598863003395e1" y3="1.066622585283e1" z3="9.402212344892e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722473160336e1" y3="1.134107941382e1" z3="1.112488893930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966128605236e1" y3="8.514633939940e0" z3="3.812622902062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842520594380e1" y3="9.232732333379e0" z3="3.006032156002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842733176040e1" y3="1.065773201974e1" z3="2.858695845368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967138392985e1" y3="1.136559394492e1" z3="2.781331508011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.987848099932e-3" y3="1.275632278809e1" z3="-3.651330788393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206580318295e0" y3="1.349905631478e1" z3="1.111684981506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228222161978e0" y3="1.490707932005e1" z3="3.671233000320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.831940891362e-2" y3="1.563972041387e1" z3="-3.361511584666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493674279594e0" y3="1.275199504317e1" z3="6.273854785309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259705605070e0" y3="1.344671957798e1" z3="-2.966263264055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279885329265e0" y3="1.492546796654e1" z3="-3.647577106487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489373495591e0" y3="1.562681362120e1" z3="7.673813886673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912312455044e0" y3="1.274867535641e1" z3="3.064146829514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690072030531e0" y3="1.346372144416e1" z3="2.222238650570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682109244445e0" y3="1.490192096554e1" z3="2.440850515283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912459009639e0" y3="1.560139856944e1" z3="3.515403525350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372483827803e0" y3="1.273837767821e1" z3="3.473813818841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147427927209e0" y3="1.345408601541e1" z3="3.896550577894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151377491094e0" y3="1.487398417915e1" z3="3.795060214167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379344066726e0" y3="1.554955362247e1" z3="2.616632921237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847389795007e0" y3="1.272336520307e1" z3="2.442990064037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600046565362e0" y3="1.344248855725e1" z3="3.025780087505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583799297815e0" y3="1.484643431199e1" z3="2.180080165699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806031276244e0" y3="1.557333387639e1" z3="-1.601657322531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229323129393e1" y3="1.273873139475e1" z3="2.681257627812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106493497753e1" y3="1.341542469459e1" z3="2.397364415492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109271797660e1" y3="1.483044259650e1" z3="-9.787008489545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233457481147e1" y3="1.556571633536e1" z3="4.585439521999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472845536760e1" y3="1.277701374587e1" z3="1.719484568822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352650171562e1" y3="1.346657320385e1" z3="2.752202039080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352257777415e1" y3="1.490284381066e1" z3="2.372321834334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476989162416e1" y3="1.563498114993e1" z3="3.122068923452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725220374176e1" y3="1.278299653951e1" z3="-8.721144589623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596282218201e1" y3="1.353070839061e1" z3="-2.122976672747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599541842264e1" y3="1.494567154180e1" z3="3.267433540455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721879734937e1" y3="1.562624302593e1" z3="3.864112267276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968154589963e1" y3="1.278947212671e1" z3="2.384027365608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847710562207e1" y3="1.350987231505e1" z3="2.158937083617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846190204617e1" y3="1.490608358944e1" z3="3.073331113265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969073140602e1" y3="1.561606616809e1" z3="2.545509006857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.657457391917e-4" y3="1.710276820071e1" z3="-1.120241917457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231035534490e0" y3="1.777146496775e1" z3="2.945431379493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217215149866e0" y3="1.918361283610e1" z3="3.196540555731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.019017775689e-2" y3="1.987622634082e1" z3="2.267845416626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472747827507e0" y3="1.702840218398e1" z3="2.325548790569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266464464210e0" y3="1.777246671406e1" z3="1.611526747808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262622288606e0" y3="1.915554528440e1" z3="2.547511957170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502917717381e0" y3="1.986917544186e1" z3="2.651680361262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901131188882e0" y3="1.700484934890e1" z3="3.230618472573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702945186546e0" y3="1.773180494508e1" z3="3.627592856292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717632640683e0" y3="1.916026228555e1" z3="3.155054751870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945542142823e0" y3="1.987826509650e1" z3="2.077836805798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398690363281e0" y3="1.697595605943e1" z3="-7.901645695828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120550613573e0" y3="1.772837429336e1" z3="-8.434633186068e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162665714653e0" y3="1.917495311706e1" z3="1.658169538570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382650536769e0" y3="1.985233251309e1" z3="9.636315174983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849440447947e0" y3="1.703246777819e1" z3="1.440146453115e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641822840491e0" y3="1.773336953654e1" z3="7.648485961266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630002618833e0" y3="1.913153288045e1" z3="9.451283555637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861438520044e0" y3="1.983339943120e1" z3="1.212557640639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230547259599e1" y3="1.698438994615e1" z3="-2.812584585831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106167686923e1" y3="1.771846614907e1" z3="-4.280075791061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108269312217e1" y3="1.912096599752e1" z3="7.851179015965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231308605970e1" y3="1.984816522169e1" z3="1.123744046439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479191883453e1" y3="1.703131592001e1" z3="2.296615133824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358846296883e1" y3="1.774045143917e1" z3="-1.834511274519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354494014952e1" y3="1.917928891228e1" z3="3.871557816157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475664500092e1" y3="1.987641551723e1" z3="3.529865186895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722492432093e1" y3="1.704421889576e1" z3="4.399719524704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599929637961e1" y3="1.774746919529e1" z3="3.239582102388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600542222126e1" y3="1.916189714158e1" z3="1.248389431737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721648328089e1" y3="1.984282964043e1" z3="7.622223315800e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968608854114e1" y3="1.705333263465e1" z3="3.540635364720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845251710446e1" y3="1.776055821135e1" z3="4.330921709540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844557860738e1" y3="1.917094288718e1" z3="2.969346259071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967286237178e1" y3="1.989193876901e1" z3="2.344895502608e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.268976484455e-1" y3="1.653409570039e1" z3="-1.469220097972e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676129451574e0" y3="1.729519751658e1" z3="-1.300794580559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304542852885e1" y3="1.734082500490e1" z3="-1.484126190016e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390795432538e0" y3="1.414178666201e1" z3="-1.581307092639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042109242249e1" y3="1.510567772465e1" z3="-1.389480448119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659759737845e1" y3="1.324094197728e1" z3="-1.305829543573e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149154073802e0" y3="9.760428612301e0" z3="-1.353619452994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905797967209e0" y3="8.869088910909e0" z3="-1.577814019385e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352098261961e1" y3="9.883060079263e0" z3="-1.480009390917e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105855271979e0" y3="8.731831620693e0" z3="-1.547941173471e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043507328936e1" y3="8.708161352885e0" z3="-1.473502417625e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788158814259e1" y3="6.771296465589e0" z3="-1.292344455106e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766317417451e0" y3="2.625501468726e0" z3="-1.569691843679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.518775382683e0" y3="2.634653844774e0" z3="-1.525099285386e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393995355470e1" y3="2.628339155121e0" z3="-1.349887918263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.285751124965e0" y3="1.480872354620e0" z3="-1.435556179630e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767913914530e0" y3="1.526396403435e0" z3="-1.398640951690e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657991673906e1" y3="2.460922669897e-1" z3="-1.608940233654e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0125,-.014,.0268;-1.1886,.6949,-.0968;-1.1526,2.1419,-.3496;.0328,2.8918,.0552;2.5149,-.0035,.0674;1.2702,.6827,-.2301;1.2771,2.1957,-.1534;2.5172,2.8704,.1571;4.9511,.0176,.0343;3.7093,.7216,-.0122;3.6874,2.1446,-.0138;4.9075,2.8923,-.2223;7.3776,-.015,-.0523;6.1806,.689,-.132;6.2123,2.1417,-.3627;7.4018,2.8726,.0371;9.8827,-.0167,.1036;8.6499,.6845,-.2298;8.6612,2.1877,-.0838;9.8646,2.853,.379;12.3034,-.0107,.2218;11.0671,.7015,.2256;11.0655,2.1397,.3669;12.2759,2.8622,.4062;14.7198,.0161,-.043;13.5173,.6943,.1095;13.4703,2.1514,-.0492;14.743,2.9033,-.1356;17.2443,-.0277,-.3457;15.9376,.7387,-.4079;15.9946,2.1693,-.1566;17.194,2.8373,-.0815;19.6951,.0253,.0045;18.4686,.7404,-.151;18.4266,2.1172,-.1657;19.6605,2.8804,-.3001;.0151,4.2449,.3293;-1.2346,4.9581,.3462;-1.2308,6.384,.5118;-.0005,7.0936,.5644;2.4972,4.2728,.379;1.2563,4.9763,.4712;1.2445,6.3752,.5451;2.4779,7.1111,.4155;4.9358,4.2845,.1917;3.7225,4.9773,.387;3.7322,6.4013,.3439;4.9282,7.0685,.0833;7.3875,4.2375,.2536;6.1513,4.9603,.2373;6.166,6.3814,.1693;7.391,7.0498,.0801;9.8442,4.2548,.5494;8.613,4.9538,.4362;8.6091,6.3599,.3116;9.8496,7.0506,.2796;12.296,4.2562,.5476;11.0726,4.9706,.6348;11.0563,6.3918,.5058;12.3049,7.1179,.4198;14.7546,4.3061,.2555;13.5446,4.9842,.4723;13.5427,6.3978,.4967;14.7712,7.0986,.3643;17.22,4.2689,.0632;15.9853,4.9886,.1977;15.9766,6.3882,.2458;17.1869,7.1269,-.0633;19.6789,4.2742,.1277;18.4361,4.9384,.1431;18.4845,6.3841,-.0197;19.6879,7.1086,.3556;-.027,8.4922,.4077;-1.2267,9.2229,.3802;-1.2286,10.6561,.2548;-.0212,11.3764,.0542;2.4538,8.4748,.2091;1.2,9.1662,.0159;1.2194,10.6392,-.2045;2.4907,11.356,-.0061;4.8999,8.458,-.3632;3.632,9.2045,-.2467;3.688,10.6529,-.0179;4.9146,11.3362,.1339;7.4168,8.4741,-.2418;6.1578,9.2363,-.3967;6.1527,10.6466,.0119;7.3624,11.3163,.1836;9.8383,8.4516,-.146;8.6224,9.2217,.0439;8.6131,10.5931,.1278;9.8578,11.312,.157;12.3239,8.4518,.0556;11.1118,9.1927,-.2821;11.0828,10.6423,-.0244;12.285,11.346,.0514;14.7945,8.4955,.0984;13.5567,9.1241,-.2523;13.5364,10.6913,-.2934;14.7744,11.3805,-.0174;17.214,8.5587,.1839;15.9859,9.2376,.0803;15.9886,10.6662,.0094;17.2247,11.3411,.1112;19.6613,8.5146,.3813;18.4252,9.2327,.3006;18.4273,10.6577,.2859;19.6714,11.3656,.2781;-.008,12.7563,-.0365;-1.2066,13.4991,.1112;-1.2282,14.9071,.0367;-.0183,15.6397,-.3362;2.4937,12.752,.0627;1.2597,13.4467,-.2966;1.2799,14.9255,-.3648;2.4894,15.6268,.0767;4.9123,12.7487,.3064;3.6901,13.4637,.2222;3.6821,14.9019,.2441;4.9125,15.6014,.3515;7.3725,12.7384,.3474;6.1474,13.4541,.3897;6.1514,14.874,.3795;7.3793,15.5496,.2617;9.8474,12.7234,.2443;8.6,13.4425,.3026;8.5838,14.8464,.218;9.806,15.5733,-.1602;12.2932,12.7387,.2681;11.0649,13.4154,.2397;11.0927,14.8304,-.0979;12.3346,15.5657,.0459;14.7285,12.777,.1719;13.5265,13.4666,.2752;13.5226,14.9028,.2372;14.7699,15.635,.3122;17.2522,12.783,-.0872;15.9628,13.5307,-.0212;15.9954,14.9457,.3267;17.2188,15.6262,.3864;19.6815,12.7895,.2384;18.4771,13.5099,.2159;18.4619,14.9061,.3073;19.6907,15.6161,.2546;-.0005,17.1028,-.112;-1.231,17.7715,.2945;-1.2172,19.1836,.3197;.0202,19.8762,.2268;2.4727,17.0284,.2326;1.2665,17.7725,.1612;1.2626,19.1555,.2548;2.5029,19.8692,.2652;4.9011,17.0048,.3231;3.7029,17.7318,.3628;3.7176,19.1603,.3155;4.9455,19.8783,.2078;7.3987,16.976,-.079;6.1206,17.7284,-.0084;6.1627,19.175,.1658;7.3827,19.8523,.0964;9.8494,17.0325,.0144;8.6418,17.7334,.0765;8.63,19.1315,.0945;9.8614,19.8334,.1213;12.3055,16.9844,-.2813;11.0617,17.7185,-.0428;11.0827,19.121,.0785;12.3131,19.8482,.1124;14.7919,17.0313,.2297;13.5885,17.7405,-.1835;13.5449,19.1793,.0387;14.7566,19.8764,.0353;17.2249,17.0442,.44;15.9993,17.7475,.324;16.0054,19.1619,.1248;17.2165,19.8428,.0762;19.6861,17.0533,.3541;18.4525,17.7606,.4331;18.4456,19.1709,.2969;19.6729,19.8919,.2345;-.1269,16.5341,-1.4692;6.6761,17.2952,-1.3008;13.0454,17.3408,-1.4841;1.3908,14.1418,-1.5813;10.4211,15.1057,-1.3895;16.5976,13.2409,-1.3058;1.1492,9.7604,-1.3536;6.9058,8.8691,-1.5778;13.521,9.8831,-1.48;4.1059,8.7318,-1.5479;10.4351,8.7082,-1.4735;17.8816,6.7713,-1.2923;-1.7663,2.6255,-1.5697;5.5188,2.6347,-1.5251;13.94,2.6283,-1.3499;1.2858,1.4809,-1.4356;8.7679,1.5264,-1.3986;16.5799,.2461,-1.6089;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6096295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5624647</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291645</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475569</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6026215</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0387718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6084496</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5717172</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299629</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6084125</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5903220</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083373</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6034074</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305559</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083581</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6071340</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304538</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083399</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6077557</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302659</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083602</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6080764</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302341</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6082068</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302500</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.608188</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.657303138257e-2 8.729530358835e-3 -2.760536724957e-3 -1.577385684495e-2 1.057151661980e-2 1.045884273867e-3 5.756737745271e-4 8.410376691169e-4 -6.579544801831e-3 -3.201256449411e-3 1.429593202356e-2 -2.324096205669e-2 2.183498709808e-2 5.151588320007e-3 -1.348531713213e-3 -8.162562796266e-4 -7.861164867558e-3 -3.599000702909e-3 1.792619801921e-2 -2.437134905048e-2 -1.307126596461e-2 -1.307555893314e-2 1.496079205324e-2 3.493555790395e-3 2.580352598958e-3 1.127084234004e-2 -1.546353031691e-2 1.298714951586e-2 -1.339642303267e-2 -1.761587346374e-2 1.748469368538e-2 5.369966068135e-3 3.606895835419e-3 -2.470599060901e-2 -9.254800799371e-3 6.254855857462e-3 2.743347585252e-3 1.340308037427e-2 1.263686175347e-2 2.801916177671e-2 -1.089106892564e-2 2.373179076307e-2 1.554062882361e-2 -9.590692359590e-3 1.596993467134e-2 -8.361758195806e-3 1.215287713861e-2 -1.398751561786e-2 4.095083369320e-3 -1.087551092821e-2 
2.311732612044e-2 -1.888172761954e-2 1.397482780202e-2 2.550603249327e-2 -1.875931204570e-3 5.059133769229e-3 1.993869699375e-2 -2.428718669428e-3 2.215957609826e-4 -1.025957683455e-2 3.679169290588e-3 5.766618759151e-3 -1.500386946648e-2 -5.499192334577e-3 1.524099083419e-2 1.447819606520e-2 3.301640055484e-3 -4.059995340455e-2 -7.109550379247e-3 -4.998536875563e-4 -1.066476456395e-2 -1.556443595661e-2 -1.463159567314e-2 8.894051218781e-3 -5.625835428456e-3 2.047760874599e-3 -2.408619080540e-2 3.630479984097e-4 3.623262755321e-2 -2.115026943610e-2 -1.825144497681e-2 -1.961400077185e-2 1.679870329212e-2 -1.047518060590e-2 -1.642876364002e-2 -1.773524171060e-2 -1.518824016948e-2 2.335829051620e-2 -7.324917672658e-3 -2.428945661209e-2 -2.289676653556e-2 1.318330076381e-3 3.853191278421e-2 -1.560854593217e-2 -2.904623310182e-3 -1.816596294102e-3 7.865564338961e-3 1.113816658280e-2 -8.410736627645e-3 2.950940272723e-3 -2.146887306567e-2 5.572124956392e-3 9.052595632871e-3 2.889229166383e-2 4.143223215968e-3 
1.315888888505e-2 1.818203043554e-2 7.688740265455e-3 -2.691991239257e-3 -4.010314940594e-3 -1.512167117951e-2 -6.985679648664e-3 -3.392680758206e-2 5.940554953232e-3 1.620820397340e-3 2.400652281919e-2 1.209366709567e-2 -1.301431502764e-2 -1.506015616398e-2 -2.842208842770e-2 1.355857503336e-2 9.126770394520e-3 -2.601610338653e-2 -1.628061373368e-2 4.660427404835e-3 -4.093536338103e-3 1.283762753247e-3 1.363732499835e-2 -9.413651760056e-3 -3.690162971549e-3 -7.181902483991e-3 -2.272583586579e-2 -1.372197716730e-3 2.724739653628e-2 1.230072982765e-2 -2.004805197061e-2 2.111959770277e-2 -1.555755225171e-2 1.219719945339e-2 -2.163961602037e-2 9.749674958268e-4 -4.352426672221e-2 1.061406635670e-2 1.956627683656e-3 7.823833681692e-3 -1.244643529922e-2 6.183088047045e-3 2.975868280304e-2 7.066280774419e-3 1.204049307634e-2 -1.744827596696e-2 -1.694911294703e-2 1.055510219460e-2 1.435533478116e-3 -1.612809245949e-3 4.012742573238e-3 1.834661888104e-2 1.763078910188e-2 9.262917192611e-3 -2.968002560254e-3 
8.458495843561e-3 1.057510320942e-2 1.904756040543e-2 6.528892970275e-3 -1.104956500040e-3 1.050103431448e-2 8.708105688248e-3 3.258122874335e-3 3.854896634611e-2 3.070051902350e-2 -1.717342187737e-2 -4.091016136846e-2 -6.640480091436e-3 -1.229283774577e-2 9.847924871145e-4 2.939015874736e-3 -7.426239822649e-3 -1.006782713909e-2 2.009631084844e-2 -2.024008427900e-2 6.523991410374e-3 -1.287883980511e-2 7.808652044618e-3 1.063019516315e-3 -5.902484626851e-3 -3.564349371541e-3 -9.881020051742e-3 2.052846185681e-3 1.527990343281e-3 -4.953209875557e-3 9.573238023682e-3 3.821467740846e-3 -6.129445468980e-3 -2.031217964221e-3 -3.556776570684e-2 1.285700174036e-3 -2.053744356224e-2 -4.188295777950e-3 -7.929270996577e-4 1.483350112586e-2 3.571089651235e-3 -9.880750758941e-4 1.803564890492e-2 9.972289495855e-3 -1.671967452226e-2 -1.665310103447e-2 1.166167361645e-3 3.561508996780e-2 1.464216619738e-2 -5.745232064576e-3 -3.059613383665e-3 -2.884054360471e-3 1.555604431041e-2 -7.343862074579e-3 -3.984527503732e-2 
8.946385775059e-3 -2.597413667575e-3 -1.717176993907e-3 -4.046221842620e-3 1.768185274301e-2 2.899625308008e-4 -8.189685197269e-3 2.764442226658e-3 3.467168680158e-3 -9.824897823064e-3 -8.372075079725e-3 3.346658230457e-2 1.095538104995e-3 2.983423490971e-2 -1.721983704252e-2 1.419899100502e-3 -1.993466948330e-3 7.034299827246e-3 5.964708490277e-3 -1.153756098582e-2 -1.740073710284e-2 7.629965285834e-3 6.929177462328e-3 2.422909664555e-2 2.370837303429e-3 -3.571869228824e-2 3.513368661353e-2 2.084415875059e-2 1.283782493536e-2 -1.255897043215e-2 3.085918242591e-2 -2.385353952600e-2 1.810382949138e-2 -2.161808694508e-3 -1.683659131618e-3 2.829489122429e-3 -1.969209453987e-2 2.507251767136e-2 -8.994803608996e-3 6.932228426567e-3 -1.879338356863e-2 -1.042369572556e-2 -1.661137081748e-2 5.745939169450e-3 1.292873350847e-2 -3.126435154209e-2 -8.446004287156e-3 1.066550039618e-2 -7.472006540526e-3 2.415903106214e-2 7.075434377327e-4 -1.609387884106e-2 -2.135273767650e-2 -3.123970091271e-2 -7.657754968488e-3 
-3.001576289256e-3 2.101779652709e-2 3.906805979142e-3 -2.940012115602e-3 4.830744843374e-3 8.576872717112e-3 -2.326625621983e-2 -2.981081870555e-4 -9.729618787142e-3 -1.275974474880e-2 -1.347215752900e-2 -1.032250267685e-2 -1.811826201489e-2 6.612350972232e-3 -8.184668029283e-3 5.097107907213e-3 2.363002011420e-3 -2.121630753980e-2 4.666711758103e-3 -1.054807911240e-3 7.180515559809e-3 8.917477429323e-3 4.876892251120e-3 2.075360252985e-2 3.457223653962e-3 -1.547885242968e-2 1.317259158124e-2 -1.527947159607e-2 -1.094055180224e-3 6.590143056477e-3 1.132335537630e-3 1.946619625411e-2 1.402166819381e-2 4.526576030702e-3 1.601265376815e-2 1.316525904867e-2 5.720053919973e-3 -1.383382410944e-2 1.826011378678e-2 -1.875261337588e-2 3.800346305478e-3 -9.416168692618e-3 -1.266444204326e-3 -2.443309689941e-3 -8.279251543202e-3 2.878502952307e-3 -2.520388901568e-2 -1.112630796189e-2 9.145169748759e-3 -1.015607449062e-2 4.996946148856e-3 1.208155559934e-2 -7.654998735582e-3 1.446372090071e-2 2.159237333771e-2 
1.570718354944e-3 1.950615276812e-2 -2.242783537140e-3 2.440897077670e-2 1.688952768404e-2 1.176252502100e-2 -1.444917866003e-2 2.175177637580e-2 1.445242763636e-2 1.358494972073e-2 -4.635522296222e-3 -1.622789320067e-2 1.922091711266e-3 -2.632144423585e-2 -9.336641337853e-3 2.268025158749e-2 5.338218812134e-3 -1.495655098846e-2 -4.791464934214e-2 2.330070982822e-2 9.169283424348e-3 -3.900254668302e-4 6.219720414866e-3 -2.548261605730e-2 5.488913839170e-3 -1.059980342006e-2 -4.289781962670e-3 1.901994060329e-3 -1.182046651936e-2 -1.365169685871e-2 8.903995963808e-3 1.318409270960e-2 -8.231614793175e-3 1.191690689468e-2 -2.401571302381e-3 9.913145312627e-3 -2.657402963278e-2 -1.155244244666e-2 6.220937373131e-3 9.258493309194e-3 -6.912866526043e-3 1.145570662170e-2 -5.086532589568e-3 -3.323540151692e-2 1.305426292851e-2 -4.180040945778e-3 -3.004851856816e-2 -1.713762563341e-2 -9.367478474573e-3 -7.800610408792e-3 1.262216711976e-2 -4.804217685859e-4 -4.728811561956e-3 7.132825713036e-3 9.177838681833e-3 
3.476885358302e-3 -1.998071727223e-2 -1.754584573853e-2 4.677141163711e-3 1.708231252925e-2 -7.740461971422e-3 -2.126785799435e-2 1.656216615018e-2 1.205930218829e-3 -1.014217114090e-2 -9.777759989426e-3 -5.350083311303e-3 3.749984917336e-3 1.276274158334e-2 -2.840626402798e-2 8.721679106463e-3 9.309139419805e-3 1.476226416264e-3 6.784961221927e-3 2.318242739763e-2 8.550234457819e-3 -6.595428882691e-4 -3.694670065056e-2 1.320435628906e-2 1.189601109977e-2 3.339450290760e-2 -2.239872097257e-2 -2.076156145193e-2 -5.819636849825e-3 3.550887523805e-3 1.121960268606e-2 -1.097928714881e-2 1.369606036885e-2 -7.898954651972e-3 -5.018133768903e-3 4.744029097946e-3 -3.588726793326e-3 -4.400135081918e-3 -1.234551061401e-2 6.889299705774e-4 3.458554095771e-2 -2.781160253626e-2 1.599481300296e-2 -1.810812580883e-2 1.047276736326e-2 9.055740295670e-3 -4.481804133964e-3 1.943911390758e-4 1.638262548696e-2 1.046219904476e-2 1.578716381660e-3 -3.758520216301e-3 -3.054344230289e-3 3.349128692956e-2 1.287845057292e-2 
-6.747968266692e-3 -4.504976175675e-3 6.493599722091e-4 5.947275984919e-3 -1.296635680286e-2 -4.037489050332e-3 4.704409670366e-3 2.055217731772e-2 9.139129961785e-3 1.282668886397e-2 9.592954495908e-3 1.809134873164e-2 7.339176680474e-3 -3.990688465905e-3 1.173615380420e-2 2.159629587317e-2 -1.526360314427e-4 5.603385599398e-3 3.236776808483e-2 -1.590338470470e-2 -5.206354464593e-3 2.059913573779e-2 -1.099793757978e-2 8.231206814250e-3 -9.626450031156e-3 -9.038527162809e-3 3.097098677276e-3 -3.566163118100e-2 2.228448509614e-2 -1.562016376578e-2 1.472239482533e-2 -1.363555239664e-2 -9.275985342012e-3 -2.009941374553e-2 2.338759100814e-2 -4.549877017457e-3 -2.066534822412e-3 -1.492186405990e-3 3.131855761492e-2 -2.198743050320e-2 3.424796565966e-2 -6.036131735033e-3 1.191036977483e-2 -4.331305807144e-3 -2.049053638058e-2 1.078861378457e-3 -2.176636117172e-2 1.472962808711e-2 2.542105185207e-2 -1.670775926131e-2 1.497786792700e-2 -3.784290233684e-3 4.152261336463e-3 6.807283498967e-3 -2.544008587592e-2 
-2.937961391507e-3 2.065598618484e-2 -2.394687560124e-2 2.034044735570e-2 6.652894947164e-3 -1.906179428884e-2 -2.030411934191e-3 1.170503705739e-2 -9.035922488485e-3 -9.548112467972e-4 1.883302413063e-2 3.754495375694e-2 -2.187311165560e-3 1.335131671810e-3 -2.460468370815e-4 3.990419269028e-3 -7.347935194720e-3 -3.731831181055e-3 2.739584084820e-2 -8.636855168813e-3 7.316932841851e-5 7.940875718082e-3 1.794972784575e-2 -1.707906025202e-2 6.783474924475e-3 -6.202743636872e-3 9.725158839107e-3 1.714273497280e-2 -1.810343611268e-3 -1.627617180099e-2 2.284662855627e-3 5.944023200288e-3 4.797712217335e-3 4.468259610567e-2 -1.906544327768e-3 -9.594212515559e-3 -2.597546483709e-2 -1.645977668703e-2 -5.245910326759e-3 -1.047986760904e-2 3.490608056183e-4 3.049040864735e-2 -1.286840935184e-3 -1.009181736816e-2 -1.460876296101e-2 3.812429716907e-3 -2.836836276511e-2 -4.305377034281e-3 -1.273072660428e-2 -7.435223622689e-3 -1.325482324912e-2 1.756596904530e-3 2.139408223294e-2 1.040663389016e-2 1.785057371362e-2 
-2.261200803513e-2 -1.393372572834e-2 1.235607830240e-2 2.665480408735e-2 -3.604974654578e-3 7.894047881445e-4 -3.523212622674e-3 4.515177623016e-3 6.273262532941e-3 1.353720995156e-2 2.874562730043e-2 -7.180135125991e-3 4.941240736639e-3 1.046230008215e-2 -2.303702462637e-3 -6.472349491389e-3 -5.581840607242e-3 -5.796663489568e-3 -9.917040442572e-3 1.128312405778e-2 -1.599313672217e-2 4.033205898013e-2 8.814851739332e-3 -2.269740946601e-2 -1.066019648075e-2 -8.638393885915e-4 1.781099726139e-3 1.725502385786e-2 1.717446846979e-2 1.028501184788e-2 1.959020198585e-2 -7.173655930999e-3 -3.671315523664e-3 -2.750663093844e-3 2.392621784555e-3 5.086985695857e-3 -1.828373685295e-2 -9.204706251073e-4 -7.150538201289e-4 -2.040282093357e-2 3.161920662911e-4 9.424747686871e-5 -8.842426840949e-4 7.338726799681e-3 2.663595874273e-3 -1.878613496848e-2 -1.227652356755e-2 1.796439663963e-2 2.675105787989e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.923434418662e-2 1.451296521487e-1 -5.720892894919e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.791464934214e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.505578337260e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.791464934214e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016650813509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951057593336e-1 5.088796564071e-1 4.636292957993e-1 7.529473824180e-1 4.554173081551e-1 5.020021922227e-1 1.865754092066e-1 4.882578978330e-1 4.904370092809e-2 3.205984608807e-2 6.053163108581e-3 3.103517594441e-2 4.564402606453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021986571203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023096045906e-1 5.040043481519e-1 4.683922020835e-1 7.629730652498e-1 4.576158996854e-1 4.731284214401e-1 1.829661249006e-1 5.081845908960e-1 4.626144641770e-2 2.656274432434e-2 5.610357051364e-3 3.512341172891e-2 4.885435468264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988249062040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898590001886e-1 5.859232970416e-1 3.927332225147e-1 5.774979372544e-1 4.020355888136e-1 5.361135778317e-1 3.058754478914e-1 5.095625038023e-1 4.932258741931e-2 6.440506593331e-2 6.266162892280e-2 5.639142512832e-2 5.586777929804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034267897318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152368912379e-1 4.990053365840e-1 4.697955853174e-1 7.543508806948e-1 4.938341755356e-1 4.941101684413e-1 1.940697156227e-1 4.546065642492e-1 4.804005984140e-2 2.857879660516e-2 1.233204999792e-2 2.562649723298e-2 4.468117595755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013682438559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948365161940e-1 5.090616207977e-1 4.533304730079e-1 7.586190741081e-1 4.590157381546e-1 5.038933866505e-1 1.871430568767e-1 4.870710984016e-1 4.773323365750e-2 3.098239108177e-2 6.157930198639e-3 2.929341568323e-2 4.654450374695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996470647995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989852470657e-1 5.818085774194e-1 3.993385629713e-1 5.942013600010e-1 3.971761757371e-1 4.906901818379e-1 2.930312906115e-1 5.558796971933e-1 5.684427834967e-2 5.695574011726e-2 5.953278237143e-2 6.226639114634e-2 4.976036317268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982945789099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973225009614e-1 5.843509291061e-1 3.987383742926e-1 5.813681216229e-1 3.873893338014e-1 5.005150649375e-1 2.869735980168e-1 5.643628595718e-1 5.299815436235e-2 4.927998971626e-2 6.527307290490e-2 6.438993146026e-2 4.998385834452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017382298202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906978289814e-1 5.104598271258e-1 4.583300432540e-1 7.594305961974e-1 4.608632481036e-1 4.963178718538e-1 1.914239214815e-1 4.859328329409e-1 4.764518079833e-2 3.159477419236e-2 7.119578680379e-3 3.062796347133e-2 4.693863112137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989169211296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796029024691e-1 5.179442916159e-1 4.557272824400e-1 7.508013128383e-1 4.339567729224e-1 4.971060536636e-1 1.812058156698e-1 5.103199532391e-1 4.715891118480e-2 3.080689003990e-2 3.821561551704e-3 3.408247635856e-2 4.663498730304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998338471377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760268990071e-1 5.203511588143e-1 4.430420174711e-1 7.525938908829e-1 4.523754758978e-1 5.040945266008e-1 1.797703256399e-1 5.022927401752e-1 4.664627737676e-2 3.506504413346e-2 3.339850859867e-3 3.422448385203e-2 4.851578066575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008365445092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948430979531e-1 5.100409738468e-1 4.289528879764e-1 7.451998803990e-1 4.734443166854e-1 5.158280114938e-1 1.904609129574e-1 4.837176929488e-1 4.643356587707e-2 3.486969832952e-2 6.936014082926e-3 2.857651629456e-2 4.906187624767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974453231766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922285796375e-1 5.841695923919e-1 4.057283900933e-1 5.687657290275e-1 3.847843139583e-1 5.404589062489e-1 2.988136883451e-1 5.214658383064e-1 4.927277193419e-2 5.734488692955e-2 6.867273518825e-2 5.213297012199e-2 5.061482958272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019750855386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986406268709e-1 5.060563363599e-1 4.620633721616e-1 7.691647216094e-1 4.526014469312e-1 4.990755370085e-1 1.792604360874e-1 4.912303622572e-1 4.833078225746e-2 3.188285560910e-2 4.195915232592e-3 3.044007140078e-2 4.680839159969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019446965441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000799893472e-1 5.055037390305e-1 4.667208488882e-1 7.584262640164e-1 4.612402830241e-1 4.742004705814e-1 1.841373600678e-1 5.072779498047e-1 4.527321256165e-2 2.706901605369e-2 5.262317103510e-3 3.558554744898e-2 4.866996751246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996825596619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924002532321e-1 5.827489546385e-1 3.947935887012e-1 5.953042952590e-1 4.072558341016e-1 5.330671351412e-1 3.035175148877e-1 4.986316506455e-1 5.076084768504e-2 6.309984720252e-2 5.891141535353e-2 5.894734523996e-2 5.738691453130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034396591408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146325705618e-1 4.989986232058e-1 4.674163609838e-1 7.586991405389e-1 4.790953049229e-1 4.961308329924e-1 1.945995878356e-1 4.644929211516e-1 4.791289641019e-2 2.985785386817e-2 1.074711048220e-2 2.561464397430e-2 4.619874448072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012411336743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952727902254e-1 5.097876285350e-1 4.533542774070e-1 7.543639011549e-1 4.663730661697e-1 5.061316441481e-1 1.850700570703e-1 4.808599625132e-1 4.732346431034e-2 3.303025741990e-2 5.803750452512e-3 2.844435277635e-2 4.659618456070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993274637513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962908838555e-1 5.831501685564e-1 3.884782747801e-1 6.025059798166e-1 3.968850384376e-1 4.967681114994e-1 2.913953756111e-1 5.528392952636e-1 5.860131032118e-2 5.936239625937e-2 5.601698327030e-2 6.054735505071e-2 5.043346479100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978886463322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963105040955e-1 5.841711636918e-1 4.101077534857e-1 5.626498536527e-1 3.935889713782e-1 4.978647431089e-1 2.970711371689e-1 5.573563918195e-1 5.091916921315e-2 4.615737636811e-2 6.963998842568e-2 6.464503479553e-2 4.840437611824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013024108460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908734155083e-1 5.107774248229e-1 4.626078428336e-1 7.477182266589e-1 4.671658950301e-1 4.963095962715e-1 1.980631129459e-1 4.779427992303e-1 4.763208192972e-2 3.060564014893e-2 8.475041619199e-3 2.915163906490e-2 4.570139239591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998438010769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791486417936e-1 5.183628817050e-1 4.486677085973e-1 7.611226529609e-1 4.451464990584e-1 5.054206527404e-1 1.740569031563e-1 5.024605275393e-1 4.797394336319e-2 3.234619733218e-2 2.035987128939e-3 3.478560316150e-2 4.690981223177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000102654298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833787694347e-1 5.159056324729e-1 4.458253286874e-1 7.550943750101e-1 4.517127362052e-1 4.981922377866e-1 1.797694398973e-1 5.047664019933e-1 4.551265054881e-2 3.321466296134e-2 3.367755052085e-3 3.470100817473e-2 4.866165607361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994159606660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788059555682e-1 5.193158770960e-1 4.396299805346e-1 7.477955844164e-1 4.482434977041e-1 5.038102777912e-1 1.812541754996e-1 5.079509250688e-1 4.544365876676e-2 3.297053564685e-2 3.178856736119e-3 3.561595336471e-2 5.014432846692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016911592748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941633137600e-1 5.102244689870e-1 4.539833394629e-1 7.553093559253e-1 4.897772637925e-1 5.012515934706e-1 1.881939442979e-1 4.641038916587e-1 4.666515876544e-2 3.197392751774e-2 8.263033145739e-3 2.674427992562e-2 4.625802203873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010891305280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974337514473e-1 5.082422586386e-1 4.516116105494e-1 7.397108020913e-1 4.717338460137e-1 5.015662123642e-1 1.939953813844e-1 4.840206580632e-1 4.668014455544e-2 3.410639373129e-2 7.249870768494e-3 2.740994641648e-2 4.713042925642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023895845097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986451168062e-1 5.055686356815e-1 4.650368501493e-1 7.745661302759e-1 4.549019784458e-1 4.783219608606e-1 1.777143965268e-1 5.069969072742e-1 4.664263022913e-2 2.655373417385e-2 4.821774704903e-3 3.501740089873e-2 4.910832907008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985067490681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933167898888e-1 5.879345120060e-1 3.847564728749e-1 5.621113020446e-1 4.237923339032e-1 5.440962147874e-1 2.988691733185e-1 5.080965133980e-1 4.702000998177e-2 6.414737808428e-2 6.805467143618e-2 4.990922964718e-2 5.296288930979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973767519204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886255856077e-1 5.895978779971e-1 4.011716266365e-1 5.952020925827e-1 3.645626623719e-1 5.417557113628e-1 2.837077417331e-1 5.296415731979e-1 5.249536504215e-2 5.377105018648e-2 5.429005641250e-2 6.611309245727e-2 5.283308361592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982491305702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992164931166e-1 5.803675628458e-1 4.045414954462e-1 5.821636992156e-1 3.999325975498e-1 5.341837270360e-1 2.965128142046e-1 5.080302997824e-1 4.987386327777e-2 5.710519461027e-2 6.514756532206e-2 5.409604536671e-2 5.131994792880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991730101611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943083670935e-1 5.815104006201e-1 3.976407209387e-1 5.896390578631e-1 4.056409422549e-1 5.322703515345e-1 3.007993603237e-1 5.050481722153e-1 5.047468267464e-2 6.446190115428e-2 5.991404503522e-2 5.491077370031e-2 5.511132620239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032633268892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164557764101e-1 4.966947270801e-1 4.637315096746e-1 7.793068790263e-1 4.625644894775e-1 4.767429194031e-1 1.747008490800e-1 5.023585585348e-1 4.704579496545e-2 2.679747349383e-2 5.949987563884e-3 3.200906268400e-2 4.827524149845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000531555420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765883015845e-1 5.173184670219e-1 4.476056785649e-1 7.544138094480e-1 4.465094957398e-1 4.974187192441e-1 1.827812417077e-1 5.089149111620e-1 4.633835917778e-2 3.393691150136e-2 2.604965262299e-3 3.785738161045e-2 4.824331339496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994506107108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793866365826e-1 5.173051552876e-1 4.566500746293e-1 7.474263374166e-1 4.372403441000e-1 4.946954981734e-1 1.850073679272e-1 5.105969621116e-1 4.697613576973e-2 3.223318172843e-2 4.207431731024e-3 3.588765670525e-2 4.689332494521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012142622756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925415906557e-1 5.101960577173e-1 4.399345209247e-1 7.561142176477e-1 4.705586876663e-1 5.162967711870e-1 1.848712339619e-1 4.780904030264e-1 4.963516589065e-2 3.504166079026e-2 5.356780630484e-3 2.767114601718e-2 4.583438664055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009889741467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968820542936e-1 5.082403557704e-1 4.427112485013e-1 7.591852013761e-1 4.623194040972e-1 5.147051048846e-1 1.802539709787e-1 4.830920420135e-1 4.987569048495e-2 3.364925761420e-2 4.754124349129e-3 2.869862968310e-2 4.552265742061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973241459477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902871792769e-1 5.865050327489e-1 4.018656456465e-1 5.769387155569e-1 3.820987035698e-1 5.382012531424e-1 2.951879993890e-1 5.246038141706e-1 5.078538732927e-2 5.667396050506e-2 6.361712763376e-2 5.536864850918e-2 5.110799199829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995337031918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814400545033e-1 5.157585272579e-1 4.609250275071e-1 7.509617583333e-1 4.471406781848e-1 4.930708185635e-1 1.871029316815e-1 4.939270959311e-1 4.813091516991e-2 3.443351296637e-2 4.731743689300e-3 3.244849880662e-2 4.526546932329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997390932525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834094557858e-1 5.149746076165e-1 4.489039879784e-1 7.589839447987e-1 4.549211756810e-1 4.942650764582e-1 1.807109245806e-1 4.984008127056e-1 4.639548395902e-2 3.182679987226e-2 4.365183014364e-3 3.347982734976e-2 4.675365272451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000159090088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802840879313e-1 5.176182264774e-1 4.490018091451e-1 7.594895471131e-1 4.584182566855e-1 4.981783700174e-1 1.763923696610e-1 4.960547611479e-1 4.631765111999e-2 3.422952045415e-2 2.816053998488e-3 3.357562964306e-2 4.778280669347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996642757191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830582093323e-1 5.166416548930e-1 4.560083038638e-1 7.635457418157e-1 4.444342589049e-1 4.959438388864e-1 1.722312048982e-1 5.009070494280e-1 4.763390913485e-2 3.496871841033e-2 1.986721008669e-3 3.274687963467e-2 4.653626698021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000577757406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830892027970e-1 5.146777892380e-1 4.526806463275e-1 7.662747626366e-1 4.477073747781e-1 4.923603232517e-1 1.754167909198e-1 5.036581803241e-1 4.596071065561e-2 3.436851554543e-2 3.150639397152e-3 3.351289474826e-2 4.771992678670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998197492237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875600439972e-1 5.136558405562e-1 4.518614835229e-1 7.658436671082e-1 4.535011064434e-1 5.033703383370e-1 1.674474625611e-1 4.915368372789e-1 4.842734545665e-2 3.520053628912e-2 2.623234438538e-3 3.215338422263e-2 4.501621202520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000936936045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878688900189e-1 5.131225742514e-1 4.488539851592e-1 7.712738579044e-1 4.560049213663e-1 5.041858281071e-1 1.675463769344e-1 4.893037172434e-1 4.845608106932e-2 3.549996622445e-2 2.014279933583e-3 3.163476567804e-2 4.517169215491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992132763253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803624450304e-1 5.167511828976e-1 4.533983270081e-1 7.476620567285e-1 4.469271954124e-1 5.007407232477e-1 1.880125121901e-1 4.934550085170e-1 4.874576935707e-2 3.530410616922e-2 3.792661352189e-3 3.148796933064e-2 4.549280601205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013365941784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923460923660e-1 5.098611160513e-1 4.806144141093e-1 7.420552459554e-1 4.408549264728e-1 4.642757896977e-1 1.993322053216e-1 5.219757686530e-1 4.550628237703e-2 2.475853502045e-2 8.131217317341e-3 3.559114648976e-2 4.806320195243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999837377903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788230418460e-1 5.177659229373e-1 4.467282736521e-1 7.606272814162e-1 4.476291604239e-1 5.014337662347e-1 1.761012302392e-1 5.044636528906e-1 4.718054357794e-2 3.340054962423e-2 2.469337673990e-3 3.572769761688e-2 4.748691976939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993233896571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812966510999e-1 5.180909789375e-1 4.493951648512e-1 7.458344745565e-1 4.492880487479e-1 4.979961946427e-1 1.838746395098e-1 5.035265634789e-1 4.688397587244e-2 3.272630328278e-2 4.462015912123e-3 3.265525026240e-2 4.720363541680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015031984084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993419326712e-1 5.052367479752e-1 4.940821076574e-1 7.372586083022e-1 4.483564717560e-1 4.523624783984e-1 2.030461240422e-1 5.139447542470e-1 4.502620588122e-2 2.468923366933e-2 9.736910892458e-3 3.478368961969e-2 4.716671897215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994976242267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768610754781e-1 5.186586204425e-1 4.484127455393e-1 7.430363039869e-1 4.420163846869e-1 5.055666486874e-1 1.910707601739e-1 5.023355284697e-1 4.851146799706e-2 3.548461155328e-2 4.446432533728e-3 3.270738985220e-2 4.586827286594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991499985264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759372653455e-1 5.215420340091e-1 4.401617087388e-1 7.494007164233e-1 4.418591258770e-1 5.065431116576e-1 1.783967840124e-1 5.124646524399e-1 4.773937321302e-2 3.281120023564e-2 2.593843913806e-3 3.391074729307e-2 4.813942210504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998342059359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752300318235e-1 5.203258469032e-1 4.496729831724e-1 7.506356489737e-1 4.371214617587e-1 5.014169569787e-1 1.797076026731e-1 5.150239166375e-1 4.724497287748e-2 3.243113954354e-2 2.585036648990e-3 3.880805811326e-2 4.813840325486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025272383812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062955235719e-1 5.001348270921e-1 4.809529918702e-1 7.704537327481e-1 4.531325898723e-1 4.631714506969e-1 1.819019848957e-1 5.071266576163e-1 4.567993697411e-2 2.610611878198e-2 7.441972028249e-3 3.527051965493e-2 4.760407800948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996558780194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799312416971e-1 5.177201162140e-1 4.494747386709e-1 7.579335482503e-1 4.472709237529e-1 4.996448299544e-1 1.791832822804e-1 5.023260727123e-1 4.677459042964e-2 3.395064583789e-2 2.744453716879e-3 3.227454706247e-2 4.732978961475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995518640336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827869623115e-1 5.164101570620e-1 4.473711362355e-1 7.582033585588e-1 4.486841615526e-1 5.027664803755e-1 1.771055265719e-1 4.998534221889e-1 4.767260039419e-2 3.356705069544e-2 3.259583137828e-3 3.134258092916e-2 4.649562032289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003151351058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842060708017e-1 5.149552472783e-1 4.546013286181e-1 7.517314838002e-1 4.467488481135e-1 4.995697640608e-1 1.794225769809e-1 5.035601819507e-1 4.816524317524e-2 3.308749714701e-2 3.713855217442e-3 3.683078207928e-2 4.655847183488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021845554720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037448715165e-1 5.031803903202e-1 4.914236171197e-1 7.528723160556e-1 4.541753557362e-1 4.548978821687e-1 1.926912063699e-1 5.082749241309e-1 4.486954179782e-2 2.439575145753e-2 8.883755200629e-3 3.509051008493e-2 4.734543276096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995055861434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818474122636e-1 5.164266461217e-1 4.520803574151e-1 7.545970376086e-1 4.466301180717e-1 5.014598807144e-1 1.794614471394e-1 4.981988877502e-1 4.816583135348e-2 3.473729885036e-2 3.278959699353e-3 3.203342562276e-2 4.613855882347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995329617505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839938297157e-1 5.163989667912e-1 4.506443650590e-1 7.646641066483e-1 4.531488529606e-1 4.968015803080e-1 1.694518555465e-1 4.990113321962e-1 4.668948684860e-2 3.268801291148e-2 2.131003941384e-3 3.231211150318e-2 4.739411307439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993466697166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800364581723e-1 5.181409652558e-1 4.523769633691e-1 7.529139307690e-1 4.503730391832e-1 4.938795607662e-1 1.808722967567e-1 5.012354125621e-1 4.723074097135e-2 3.210276831559e-2 4.106739354301e-3 3.366558133772e-2 4.653224035253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995861758711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805167965920e-1 5.165574142402e-1 4.675041596827e-1 7.465430793026e-1 4.473276726267e-1 4.845936070870e-1 1.912729952671e-1 4.955158484325e-1 4.763476849167e-2 3.358936327748e-2 6.306566933851e-3 3.329429383364e-2 4.520519294342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011686518296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934157523158e-1 5.093519826076e-1 4.796014442873e-1 7.519382703108e-1 4.506505555152e-1 4.623606029882e-1 1.913396033409e-1 5.125103473017e-1 4.493326657194e-2 2.564738493824e-2 7.869410453318e-3 3.412530615475e-2 4.794259150975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996070040913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815324648744e-1 5.168850001155e-1 4.472528778413e-1 7.515064390756e-1 4.537388104806e-1 5.040563143858e-1 1.805944734208e-1 4.958164771011e-1 4.766847591978e-2 3.438340374445e-2 3.713626959192e-3 3.300835986613e-2 4.591331712827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997258928202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814754433232e-1 5.169919180043e-1 4.470335248524e-1 7.682671715421e-1 4.516045649615e-1 5.032776526926e-1 1.700978515836e-1 4.964955355575e-1 4.838283309988e-2 3.366450775047e-2 2.099723656004e-3 3.165375622878e-2 4.621444494954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001506095904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777789037833e-1 5.187533357211e-1 4.563742960360e-1 7.544406677769e-1 4.499305219271e-1 4.900913872660e-1 1.843253541134e-1 5.027912050882e-1 4.588837368008e-2 3.509461166463e-2 4.238754398371e-3 3.404066451528e-2 4.775801993373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003259053411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844139557373e-1 5.147032184524e-1 4.519659052770e-1 7.575851844983e-1 4.543186827788e-1 4.930696734153e-1 1.786317963052e-1 5.017421355052e-1 4.621152353376e-2 3.300509244638e-2 3.693912877347e-3 3.633179748108e-2 4.758617510288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994844220370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772840022470e-1 5.188846374295e-1 4.442914066367e-1 7.508384781068e-1 4.395476387801e-1 5.081469761668e-1 1.813801126264e-1 5.069814874250e-1 4.832491810712e-2 3.429908650912e-2 2.884050267018e-3 3.532296883497e-2 4.665845723352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017665148768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970260559500e-1 5.077280496124e-1 4.395143568292e-1 7.608340243421e-1 4.723456892868e-1 5.128044219296e-1 1.852184198107e-1 4.798363101516e-1 4.827514015455e-2 3.434188157949e-2 5.468321862347e-3 2.702708949246e-2 4.724538776631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985162988058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884002163355e-1 5.875236403662e-1 3.868287082819e-1 5.845280572895e-1 3.902042565496e-1 5.490086524010e-1 2.950722504285e-1 5.201387494908e-1 5.172434065036e-2 6.016609065612e-2 6.080798307685e-2 5.681444499005e-2 5.394559754157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018026712340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943363549650e-1 5.087502775409e-1 4.859979963351e-1 7.456738590800e-1 4.495842872138e-1 4.602949136785e-1 1.972247962147e-1 5.118135808356e-1 4.516551062353e-2 2.453213792958e-2 8.448761916716e-3 3.854898499811e-2 4.765525100816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013670007204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899574357598e-1 5.133561134644e-1 4.709968714218e-1 7.656509553514e-1 4.342478234870e-1 4.753165830679e-1 1.722307380115e-1 5.264060308922e-1 4.697812306685e-2 2.603117262535e-2 4.077730056665e-3 3.883324294433e-2 4.958718705458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978005402619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933589343463e-1 5.865915401026e-1 3.807389213326e-1 5.779457303356e-1 3.959272596474e-1 5.498760923949e-1 2.929017565741e-1 5.207331375450e-1 5.023729444200e-2 6.064349696448e-2 6.434432357971e-2 5.170919165822e-2 5.299772369589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016083238764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964039715592e-1 5.071701386121e-1 4.445127723721e-1 7.564487884144e-1 4.795565218158e-1 5.074374101797e-1 1.912548844965e-1 4.728063282151e-1 4.679485487206e-2 3.395210361158e-2 6.981226448597e-3 2.596309648845e-2 4.680114167800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012109330262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927495191398e-1 5.089309908878e-1 4.627836299075e-1 7.598668365205e-1 4.588366186222e-1 4.961148652901e-1 1.875396342324e-1 4.839877255787e-1 4.836782840475e-2 3.090987126642e-2 7.613283100668e-3 2.880948159143e-2 4.559904571957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995125606502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781860145527e-1 5.190562792843e-1 4.408190945601e-1 7.525279599025e-1 4.531372893182e-1 5.031957318453e-1 1.775737629816e-1 5.055437122331e-1 4.600033153924e-2 3.313952712436e-2 2.872246211364e-3 3.403483735700e-2 4.903881959266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995653617673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795343860471e-1 5.176533332350e-1 4.411969392857e-1 7.544415046838e-1 4.588324901074e-1 5.024731446989e-1 1.788870211939e-1 4.992397110273e-1 4.562246093193e-2 3.329128264196e-2 3.788264518082e-3 3.250232442771e-2 4.819075487412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015172614971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998189631479e-1 5.075022675473e-1 4.624959107523e-1 7.518326223681e-1 4.594460877902e-1 5.081824992664e-1 1.839301201341e-1 4.793714615321e-1 4.970876762719e-2 3.514204361049e-2 5.483112158645e-3 2.734457924521e-2 4.491417979070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038070504021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128844099860e-1 5.029793585371e-1 4.771433931191e-1 7.589334400118e-1 4.972557107337e-1 4.904863154618e-1 1.867311806261e-1 4.510999497344e-1 4.833895655998e-2 2.896946372196e-2 1.292119961156e-2 2.461021854348e-2 4.571690737361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974607967985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965315496017e-1 5.872705299304e-1 4.164914716529e-1 5.507954320432e-1 3.963517604825e-1 5.071446680796e-1 2.888324088557e-1 5.552971751685e-1 5.007875145994e-2 4.340793250387e-2 7.080601405829e-2 6.381926165288e-2 4.778101249583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997037929374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974178343281e-1 5.832577347622e-1 3.777251684420e-1 6.060246712538e-1 4.055005554402e-1 5.113220200324e-1 2.886797320847e-1 5.417162729875e-1 6.069869279706e-2 6.560931584186e-2 5.105032130082e-2 5.819342514838e-2 4.984218495511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023998264188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017541847742e-1 5.056960379574e-1 4.609982767501e-1 7.591689699222e-1 4.550945576304e-1 5.060220314304e-1 1.786901798283e-1 4.915458094998e-1 4.964985534450e-2 3.448080631239e-2 3.467442613121e-3 3.004540648229e-2 4.738470564256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990596522953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002809131482e-1 5.799383534250e-1 4.062365550037e-1 5.964895938173e-1 3.786993586656e-1 5.330956230318e-1 2.957095266209e-1 5.213816667307e-1 5.262688776284e-2 5.518169948449e-2 5.722223168228e-2 5.981348228565e-2 5.392063129436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980702401086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899479143984e-1 5.871176116604e-1 3.850560007680e-1 5.537572648980e-1 4.233959229595e-1 5.419814463309e-1 3.070215834368e-1 5.072305776953e-1 4.664027731761e-2 6.458399113474e-2 6.906959375649e-2 5.129767243815e-2 5.360254429169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020379609988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013322390256e-1 5.048907072193e-1 4.645898868782e-1 7.670737146515e-1 4.533952322709e-1 4.780256056795e-1 1.792669405551e-1 5.092855720430e-1 4.631269973219e-2 2.684774379660e-2 5.250579339580e-3 3.520510192809e-2 4.890358686807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994589545359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790582626422e-1 5.172199127794e-1 4.575213827197e-1 7.529962971267e-1 4.424708576601e-1 4.937761932949e-1 1.811479150997e-1 5.056288949601e-1 4.755971198078e-2 3.061122690279e-2 3.751687626699e-3 3.636858451483e-2 4.647861805136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978105210990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887673530499e-1 5.895699765532e-1 3.875590915942e-1 5.579186548581e-1 4.190188316968e-1 5.467583164246e-1 2.938749185831e-1 5.162107362198e-1 4.691953913899e-2 6.066884488003e-2 6.832035979017e-2 4.959117399772e-2 5.292741420364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998828626351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031912013884e-1 5.786805832338e-1 4.004326574828e-1 6.001806101474e-1 3.963541874501e-1 5.324303309264e-1 2.931633445520e-1 5.124057360859e-1 5.191398295527e-2 5.832650984910e-2 5.704925044439e-2 5.924750634243e-2 5.545272549250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019112918033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022734136568e-1 5.035123560500e-1 4.928278063934e-1 7.547609794436e-1 4.507258341969e-1 4.508551421246e-1 1.906198688903e-1 5.130611365246e-1 4.520689101321e-2 2.466941294172e-2 7.627267197771e-3 3.538614881066e-2 4.758666078966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995402148796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855966847858e-1 5.153409758173e-1 4.523392397685e-1 7.531169583585e-1 4.497253125003e-1 4.943540455370e-1 1.790434290175e-1 5.032186704558e-1 4.672924281015e-2 3.168452892904e-2 3.784980005007e-3 3.353906285538e-2 4.692901795579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973627246587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847389830061e-1 5.924604842747e-1 4.017993238827e-1 5.569824410023e-1 3.941339523399e-1 5.403528246592e-1 2.977894436190e-1 5.270318195701e-1 4.824502138298e-2 5.747313052712e-2 6.815209018523e-2 5.326824177071e-2 5.119949036732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027881163898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025091007466e-1 5.082517137419e-1 4.357115260585e-1 7.706128425610e-1 5.074256000193e-1 5.183393843348e-1 1.745462433129e-1 4.505850904112e-1 4.881407957742e-2 3.195864728096e-2 9.660031145878e-3 2.323010246421e-2 4.623680224361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995074346267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784518355282e-1 5.175810966114e-1 4.556998883943e-1 7.454405963145e-1 4.397189378301e-1 5.062251481203e-1 1.864669324506e-1 4.989275893734e-1 4.981546476727e-2 3.586964756136e-2 3.146950199286e-3 3.242914776977e-2 4.530111134670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989896602815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780881573239e-1 5.187172937794e-1 4.479891873548e-1 7.514911458723e-1 4.439922424352e-1 5.033165137480e-1 1.779149345403e-1 5.049516772245e-1 4.754392958010e-2 3.311197343146e-2 3.145057284593e-3 3.317128169016e-2 4.646320855027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034596550222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189822020290e-1 4.966659946729e-1 4.776105165530e-1 7.447879511475e-1 4.849053968183e-1 4.836537690556e-1 2.048263961163e-1 4.637436771129e-1 4.775198164931e-2 2.567815036875e-2 1.390352686081e-2 2.778086289243e-2 4.430612494476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983889590668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825810410883e-1 5.887699061282e-1 3.897276636923e-1 5.856916422820e-1 3.928292235778e-1 5.371953144342e-1 3.023553889299e-1 5.161212979350e-1 5.069230059311e-2 6.260689308418e-2 5.826374651770e-2 5.949731723868e-2 5.755785516689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022262654337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048501045766e-1 5.033118460104e-1 4.728198741315e-1 7.610907355286e-1 4.585420419904e-1 4.693877610382e-1 1.842733452993e-1 5.058402082396e-1 4.585791545468e-2 2.666224924159e-2 5.853384732885e-3 3.513188025800e-2 4.864130783545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017274321690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984611329438e-1 5.055373429368e-1 4.682143056598e-1 7.519593815674e-1 4.500680214218e-1 4.908667856841e-1 1.956761359501e-1 4.943563836427e-1 4.781218343482e-2 3.029391817944e-2 6.926561579622e-3 3.143741576535e-2 4.566475292435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011373881315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928851537974e-1 5.089116863273e-1 4.615185437441e-1 7.513652987113e-1 4.462063292714e-1 4.927748535918e-1 1.975924095551e-1 4.965291427166e-1 4.791442113883e-2 3.026613815396e-2 7.769014285445e-3 3.153191575433e-2 4.610897426774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994258487691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992176220499e-1 5.787038305873e-1 4.053142272654e-1 5.850872499772e-1 4.018852129566e-1 4.700005094807e-1 3.023279571608e-1 5.636117273280e-1 5.354276356699e-2 4.940031929037e-2 6.683024682319e-2 6.656259689047e-2 5.177422431446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996156252837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074947506318e-1 5.753706576468e-1 4.008399554216e-1 6.016686993404e-1 4.089849160135e-1 4.684052510514e-1 2.958396789277e-1 5.531486097360e-1 5.553289250672e-2 5.330411495113e-2 6.111096279038e-2 6.342434219132e-2 5.103142162860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008688384074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933507381665e-1 5.088668354345e-1 4.594313525389e-1 7.519162601985e-1 4.442315987736e-1 4.959995069525e-1 1.955640943063e-1 4.951853048015e-1 4.843568646119e-2 3.211032178010e-2 6.511816639518e-3 3.126924536022e-2 4.581562266050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014038985989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892306120454e-1 5.129185260261e-1 4.670566224619e-1 7.543500224465e-1 4.446455801769e-1 4.791564486388e-1 1.847651489627e-1 5.197342995628e-1 4.600498327754e-2 2.613919359481e-2 5.469584180106e-3 3.563298896242e-2 4.893497565355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998973305281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771207108109e-1 5.196249185352e-1 4.327224609365e-1 7.567713866012e-1 4.500494198170e-1 5.104310330507e-1 1.793696721337e-1 5.054504123546e-1 4.712251899438e-2 3.404410408571e-2 2.888017018994e-3 3.491133353036e-2 4.846731741170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995262175762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765033672356e-1 5.201499185717e-1 4.470687323875e-1 7.536584474755e-1 4.451625091386e-1 4.988949391633e-1 1.802150262120e-1 5.066572450558e-1 4.660653958805e-2 3.371301425494e-2 3.447011396774e-3 3.473915577375e-2 4.844626950835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017195747054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965322577594e-1 5.072809158516e-1 4.653478574176e-1 7.619537913907e-1 4.465825233974e-1 4.800079913538e-1 1.823793230953e-1 5.154589341505e-1 4.600193749580e-2 2.676921421894e-2 5.168215067233e-3 3.494373820411e-2 4.876904765202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994891492842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767776279757e-1 5.200881587800e-1 4.468895307884e-1 7.530457908608e-1 4.441876965965e-1 5.072924044185e-1 1.775074634140e-1 5.042266706492e-1 4.825208141848e-2 3.410021064846e-2 2.425108783462e-3 3.326357763531e-2 4.683517087356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993396179814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761446073641e-1 5.196157277261e-1 4.464597320126e-1 7.515588246478e-1 4.390936556815e-1 5.033379139483e-1 1.801053056341e-1 5.121594373857e-1 4.754466969587e-2 3.331134551190e-2 2.871384435549e-3 3.373625543959e-2 4.745732033033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997740818615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787144677519e-1 5.175361256274e-1 4.489542669154e-1 7.615423385763e-1 4.440118497927e-1 5.011537626527e-1 1.753733914190e-1 5.060039343558e-1 4.695904025503e-2 3.307750820038e-2 2.357822750129e-3 3.467479592582e-2 4.738151439277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997702293176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814472758420e-1 5.170098807424e-1 4.455636393597e-1 7.624222678282e-1 4.435287591449e-1 5.059011569720e-1 1.708856931334e-1 5.075007582200e-1 4.683318348634e-2 3.267805474437e-2 1.684657318654e-3 3.436777521014e-2 4.787919117356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020568823898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996052773786e-1 5.054673334687e-1 4.676859450931e-1 7.621520748119e-1 4.576125531415e-1 5.007938940063e-1 1.809843826328e-1 4.822703389590e-1 4.965299549092e-2 3.470159482756e-2 5.531244452789e-3 2.860548989709e-2 4.550569973776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993698727158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775039725256e-1 5.181234078306e-1 4.356724508131e-1 7.527906057093e-1 4.551404288267e-1 5.122311571560e-1 1.811416417692e-1 4.965847385099e-1 4.708818337338e-2 3.581963102028e-2 3.179689364424e-3 3.121572058673e-2 4.720709967268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017230626294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001496938410e-1 5.052858466584e-1 4.544387900087e-1 7.491525060315e-1 4.823739144984e-1 5.063721636165e-1 1.923066213115e-1 4.660385008809e-1 4.749105169441e-2 3.307173538389e-2 7.467018522604e-3 2.738021220813e-2 4.570257163835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996843637022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020839959163e-1 5.794541769049e-1 3.905194453721e-1 6.109079196970e-1 3.951050000390e-1 5.076142689289e-1 2.908162761741e-1 5.392681486343e-1 6.057928835641e-2 6.488374268187e-2 5.194339436696e-2 5.348954764351e-2 5.017843230670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015508261816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946588600019e-1 5.101184104842e-1 4.651249071284e-1 7.492904823761e-1 4.671223766688e-1 4.993636344233e-1 1.884554010342e-1 4.794243420666e-1 4.789133590138e-2 3.371783434063e-2 7.044762375817e-3 2.702407719230e-2 4.627183782227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984069128834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946709665338e-1 5.837493191903e-1 4.112525773504e-1 5.738875392804e-1 3.976906281033e-1 5.026283873366e-1 2.928551117522e-1 5.478394433145e-1 5.382683571418e-2 5.225498068217e-2 6.396077823114e-2 6.265551387065e-2 4.679704747478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996801945082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058262762287e-1 5.776465061618e-1 4.110149850383e-1 5.943667955584e-1 3.969551937625e-1 5.034158798173e-1 2.914949085601e-1 5.373796527764e-1 5.645315580780e-2 5.815518409783e-2 5.940267537338e-2 5.676533973641e-2 4.792539216316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017583633042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012352537954e-1 5.039376386097e-1 4.609080764620e-1 7.491921865603e-1 4.865633316368e-1 4.992336023329e-1 1.947612031713e-1 4.615083554628e-1 4.699413325970e-2 3.200846342188e-2 8.652160661349e-3 2.740398449915e-2 4.518524316851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994147025721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834595497935e-1 5.162886582064e-1 4.511039740909e-1 7.580572875268e-1 4.454427464865e-1 5.001197577974e-1 1.741002177332e-1 5.051069172943e-1 4.714590419256e-2 3.131425844682e-2 2.761204111496e-3 3.220772067441e-2 4.703882936707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993147436466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794192646063e-1 5.178404627712e-1 4.380420834476e-1 7.521736145894e-1 4.515586224546e-1 5.066486942228e-1 1.812270858795e-1 5.026860255225e-1 4.605728851515e-2 3.297601864118e-2 3.291058586190e-3 3.270971663215e-2 4.851750059701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994686119758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815477741854e-1 5.175939013982e-1 4.415607409144e-1 7.520916197734e-1 4.552620729301e-1 5.037172891894e-1 1.783138688691e-1 5.008703036651e-1 4.574135886996e-2 3.330594061324e-2 3.443159452344e-3 3.257393491643e-2 4.866415498143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994530802382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797063278321e-1 5.178098090206e-1 4.494725593307e-1 7.553374351280e-1 4.438260349235e-1 5.056736426282e-1 1.768282907388e-1 5.015826432726e-1 4.810316629796e-2 3.368256232925e-2 2.741425049188e-3 3.322440397711e-2 4.654250185414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994271614790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838235073541e-1 5.158969003034e-1 4.504372971798e-1 7.612142341975e-1 4.462543712946e-1 4.970550525851e-1 1.722844368677e-1 5.061439407139e-1 4.648942556068e-2 3.206875059638e-2 2.335901555105e-3 3.259372191200e-2 4.767407467029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995452025035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819117236567e-1 5.169284298885e-1 4.455715442284e-1 7.608210587160e-1 4.494651698454e-1 5.059948561830e-1 1.718538516680e-1 5.020845352884e-1 4.747665821348e-2 3.233234952564e-2 1.783166664493e-3 3.209084744957e-2 4.713783370721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994957958883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809489060669e-1 5.167760980930e-1 4.495698313697e-1 7.580669291449e-1 4.474305291072e-1 5.017867736900e-1 1.766009458022e-1 5.006081887479e-1 4.768000119506e-2 3.285146363874e-2 2.462032602123e-3 3.359254412589e-2 4.658371529980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019212488086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988611997573e-1 5.073405922037e-1 4.803152125663e-1 7.574215297645e-1 4.514776805512e-1 4.654461389175e-1 1.837912180765e-1 5.126413904195e-1 4.535132740933e-2 2.528351092303e-2 5.762696520975e-3 3.655982621737e-2 4.896016475851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997064774139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783668469688e-1 5.185421156317e-1 4.443992952483e-1 7.545139600257e-1 4.483708995648e-1 5.065345644761e-1 1.787884775289e-1 5.028713073137e-1 4.812848398888e-2 3.355756414356e-2 2.704206909307e-3 3.368965151197e-2 4.659740082725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995327860864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817098274495e-1 5.167222311529e-1 4.494168141236e-1 7.585234265639e-1 4.432933008887e-1 5.026768952024e-1 1.756009648627e-1 5.035538508444e-1 4.802066204645e-2 3.368964693942e-2 2.500753790704e-3 3.304902095110e-2 4.657046604818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019526574540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998821414952e-1 5.065507387209e-1 4.523585757736e-1 7.580788634765e-1 4.826904406245e-1 5.005097741918e-1 1.846677859696e-1 4.734454083574e-1 4.719100949872e-2 3.354348060797e-2 6.091771648525e-3 2.764045285384e-2 4.687613132168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993948704525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991160799807e-1 5.829249686259e-1 3.911152424496e-1 5.885016275868e-1 4.103314427040e-1 5.374752929329e-1 2.915216333271e-1 5.097295627027e-1 4.931793566069e-2 6.295858464378e-2 5.976556750706e-2 5.612814279900e-2 5.506262360472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996725627078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753458865293e-1 5.198752701703e-1 4.495474664490e-1 7.570876870671e-1 4.438399322861e-1 4.987963442272e-1 1.805655814528e-1 5.053983179405e-1 4.753819169617e-2 3.388253766839e-2 2.511251985749e-3 3.518968565087e-2 4.714747395401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008217246246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882546613801e-1 5.141830771249e-1 4.715703342008e-1 7.548851464551e-1 4.416643464944e-1 4.700738389938e-1 1.833499125965e-1 5.225155323014e-1 4.584226849475e-2 2.539331291735e-2 5.840150503839e-3 3.549962667171e-2 4.914503811098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974496190746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942049117579e-1 5.872544155073e-1 3.975626190785e-1 5.787617722802e-1 3.850202461572e-1 5.446885374799e-1 2.828771115504e-1 5.262192144331e-1 5.040344387284e-2 5.612489735055e-2 6.243483802035e-2 5.758226251600e-2 5.136192074204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036294617943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167118171043e-1 4.970801426659e-1 4.744828350191e-1 7.693191155431e-1 4.713935960339e-1 4.699480381548e-1 1.826070925802e-1 4.947043339758e-1 4.618995680952e-2 2.680377148599e-2 9.336503058976e-3 2.937731980001e-2 4.834009571163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021277732212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955311335946e-1 5.089995556899e-1 4.491427911646e-1 7.690917936006e-1 4.699160063080e-1 4.989518693852e-1 1.754938093964e-1 4.886919732616e-1 4.718957861629e-2 3.618566745708e-2 5.165606407703e-3 2.903012120093e-2 4.788782612949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006313358160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823681431654e-1 5.143018153657e-1 4.439396501804e-1 7.740908142766e-1 4.535424697818e-1 4.998169395257e-1 1.724015928831e-1 4.998503631294e-1 4.663077939584e-2 3.431862860851e-2 1.655476368551e-3 3.564786734839e-2 4.774881813098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999869990316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797673892542e-1 5.165200632902e-1 4.476799882418e-1 7.524159939643e-1 4.552058321086e-1 4.981245265563e-1 1.834734866644e-1 4.987812611666e-1 4.662668059882e-2 3.514064084164e-2 3.207002144022e-3 3.553751801034e-2 4.738960747506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992616763492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778060120250e-1 5.196973473529e-1 4.465006066649e-1 7.510646695020e-1 4.438310930258e-1 5.081600451978e-1 1.793029889364e-1 5.004137459349e-1 4.920223589331e-2 3.379263564620e-2 2.535157270374e-3 3.416805301487e-2 4.614217302707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985180385060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897477954833e-1 5.862725855583e-1 3.847582677464e-1 5.933325443881e-1 3.909910345665e-1 5.468355863029e-1 2.891614628537e-1 5.212976958658e-1 5.062978915546e-2 6.178053895620e-2 5.834964925122e-2 5.667781161749e-2 5.534562331481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981327625661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959170090847e-1 5.853528516801e-1 3.944652530549e-1 5.782489276938e-1 3.940235584539e-1 5.438919105876e-1 2.894391002049e-1 5.202034366974e-1 5.019671252432e-2 5.829248348006e-2 6.484024141448e-2 5.512495531349e-2 5.133118547147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014391053361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933655391209e-1 5.108030944902e-1 4.762712906191e-1 7.605732833465e-1 4.472200633132e-1 4.656888307744e-1 1.823330560614e-1 5.173186040435e-1 4.594313877904e-2 2.505025183942e-2 5.866716346390e-3 3.526400072280e-2 4.869318390374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996533326629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799972897284e-1 5.174373528339e-1 4.482482599559e-1 7.550614535771e-1 4.479618358033e-1 5.029374080350e-1 1.783659837672e-1 5.026890721962e-1 4.778492186748e-2 3.306665487947e-2 2.570523182772e-3 3.378186102661e-2 4.663070977553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997176425995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790354350866e-1 5.185046744640e-1 4.410706087168e-1 7.561649270750e-1 4.435234377923e-1 5.084369636365e-1 1.766577702397e-1 5.098400547998e-1 4.715912448702e-2 3.297670259557e-2 2.069435548216e-3 3.342780179195e-2 4.830948976113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011038354100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916046254471e-1 5.109544599553e-1 4.424164695943e-1 7.531064478944e-1 4.715989502222e-1 5.116609173309e-1 1.848877777106e-1 4.835502621431e-1 4.781751902894e-2 3.315718871297e-2 5.468414595684e-3 2.793845006606e-2 4.687687139852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995069869361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799996689182e-1 5.178267246762e-1 4.505259565730e-1 7.543848552157e-1 4.405237065058e-1 5.060890535741e-1 1.771122153239e-1 5.042899803999e-1 4.832137055267e-2 3.343311231174e-2 2.789908996335e-3 3.330341650054e-2 4.646989981235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994334610436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833979848662e-1 5.167294299617e-1 4.431341110754e-1 7.502294144530e-1 4.569415407095e-1 5.007245850081e-1 1.803926650057e-1 4.996793008156e-1 4.542323977410e-2 3.281402010523e-2 3.986777490574e-3 3.240904576755e-2 4.847249540356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977517805915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944971364560e-1 5.855483340155e-1 4.322306595511e-1 5.479981305517e-1 3.901134219695e-1 4.949391876177e-1 2.984953122274e-1 5.563451010849e-1 5.009191213705e-2 4.377316404445e-2 7.253504180344e-2 6.453142191987e-2 4.641898253673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018074284706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942426422802e-1 5.109438704161e-1 4.665242417463e-1 7.548957913557e-1 4.695194361106e-1 4.956805346274e-1 1.853650102328e-1 4.795113680160e-1 4.734504694616e-2 3.216050626517e-2 7.339434351763e-3 2.782579516619e-2 4.672060719117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998563076891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774404880967e-1 5.193982712331e-1 4.454065455388e-1 7.592724280871e-1 4.448827932801e-1 5.055587732251e-1 1.752247637122e-1 5.071253509912e-1 4.767657281782e-2 3.437684016627e-2 1.952768591878e-3 3.263966449990e-2 4.760781665039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001724281156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812986146666e-1 5.156305013794e-1 4.516501833206e-1 7.613329594156e-1 4.429486292329e-1 5.013439533745e-1 1.794383749144e-1 5.035106144025e-1 4.777506265443e-2 3.444601196824e-2 2.975860236017e-3 3.307945825105e-2 4.629405733937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995392547323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791860177046e-1 5.174458950987e-1 4.419546312282e-1 7.533752961877e-1 4.532350065478e-1 5.068512947192e-1 1.806596960032e-1 4.971931860631e-1 4.737166109598e-2 3.535604896529e-2 3.333864025828e-3 3.255897310621e-2 4.687097657755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019830325638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967894097263e-1 5.068159072079e-1 4.646949715482e-1 7.693977505856e-1 4.506799769416e-1 5.019170025965e-1 1.781318160453e-1 4.881574811492e-1 4.947874876967e-2 3.333102762847e-2 5.653842482281e-3 2.901006791525e-2 4.577232304142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002307620853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829796832750e-1 5.160476987587e-1 4.524956629637e-1 7.629274251930e-1 4.408802711267e-1 5.067694743347e-1 1.720371068896e-1 5.021624543582e-1 4.948888875009e-2 3.669669437587e-2 1.712750371265e-3 3.265637385751e-2 4.545313659911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997595279900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772319976052e-1 5.188339208430e-1 4.485942853257e-1 7.578515387803e-1 4.486098050892e-1 4.994943470960e-1 1.761038285385e-1 5.057300796084e-1 4.672487778291e-2 3.521847663531e-2 2.617955763570e-3 3.286632079341e-2 4.771784603879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015494139019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921388786165e-1 5.109963973447e-1 4.465883015599e-1 7.570256329244e-1 4.783591931152e-1 5.080741970916e-1 1.829224938255e-1 4.777998109121e-1 4.776169119361e-2 3.377977146926e-2 5.829763692549e-3 2.716111601387e-2 4.705689125950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998865977193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814883951752e-1 5.169570412970e-1 4.441670397344e-1 7.626211463466e-1 4.492886731498e-1 5.029077412312e-1 1.739016506242e-1 5.039073036137e-1 4.669566474361e-2 3.351462024380e-2 1.909442316452e-3 3.340049982407e-2 4.810675889263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998028465751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831015501385e-1 5.154547056320e-1 4.442215163880e-1 7.645531181520e-1 4.513166747310e-1 5.024435081044e-1 1.720925553453e-1 5.025183221586e-1 4.674992819548e-2 3.308229505948e-2 2.107032954128e-3 3.296276072611e-2 4.742449816588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998248852861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811075245284e-1 5.167483350761e-1 4.476069961129e-1 7.558554836014e-1 4.431024660121e-1 5.029819817567e-1 1.791795177587e-1 5.079835430723e-1 4.748382754402e-2 3.177648882990e-2 2.806985982538e-3 3.446839449807e-2 4.714730808738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987561730440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936856775926e-1 5.856134450368e-1 3.980855139394e-1 5.939875374884e-1 3.825885360792e-1 5.402747719646e-1 2.879308651806e-1 5.229658793139e-1 5.151298970501e-2 5.859561593429e-2 5.802520689773e-2 6.041672615632e-2 5.387896515095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975263996601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942294317228e-1 5.861160992712e-1 3.787755570823e-1 5.801683432111e-1 4.013574775894e-1 5.516523857332e-1 2.841439099380e-1 5.218114775649e-1 4.837837074576e-2 6.127533400590e-2 6.372824497006e-2 5.075534159091e-2 5.287202317546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015354903346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922554305330e-1 5.099558583684e-1 4.624866774352e-1 7.690208985000e-1 4.494366791307e-1 4.798472687147e-1 1.758380795930e-1 5.157037967166e-1 4.650842702569e-2 2.651062942721e-2 4.143580029117e-3 3.425711718490e-2 4.939046068725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996135247830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764957672051e-1 5.190628696173e-1 4.526615897294e-1 7.522705848890e-1 4.433341855651e-1 4.980408678097e-1 1.804589840166e-1 5.073444166743e-1 4.733915920479e-2 3.475193554211e-2 2.908617145811e-3 3.454111539433e-2 4.692515503624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021526220367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004598502094e-1 5.059056778122e-1 4.613384817298e-1 7.659352898700e-1 4.562197284921e-1 4.801351682053e-1 1.764100289318e-1 5.115518595240e-1 4.623730138109e-2 2.678322708689e-2 3.788674195305e-3 3.683536112745e-2 4.992557180191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016107974256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969265840400e-1 5.083828992591e-1 4.425356248617e-1 7.668652969171e-1 4.682541401199e-1 5.109263907865e-1 1.751239501110e-1 4.849691937374e-1 4.891049600361e-2 3.344224524145e-2 3.466248565857e-3 2.939069304987e-2 4.691421156296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997937664587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792513311017e-1 5.174784248996e-1 4.503182329376e-1 7.617686415105e-1 4.395238966247e-1 5.048312371519e-1 1.759237292627e-1 5.048366948362e-1 4.848417205698e-2 3.432797241447e-2 2.146072733409e-3 3.288999842356e-2 4.615726063345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997807874647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792268496276e-1 5.177192322288e-1 4.406373340053e-1 7.631119536920e-1 4.477002586125e-1 5.053070791993e-1 1.722413728740e-1 5.080054510280e-1 4.682957153592e-2 3.458885899762e-2 1.693446586579e-3 3.265332636107e-2 4.809313989793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985479385515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860676122977e-1 5.865399061865e-1 4.039182802545e-1 5.894191139741e-1 3.831511108023e-1 5.336189860022e-1 2.977978959508e-1 5.201526721636e-1 5.202141249200e-2 5.920819245230e-2 5.848434811761e-2 6.081713707287e-2 5.428271774898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014227764448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970267255321e-1 5.075170100779e-1 4.512833240796e-1 7.556723076371e-1 4.670863188330e-1 5.025543906822e-1 1.834950423288e-1 4.869480599191e-1 4.747261476729e-2 3.292755959339e-2 5.114591378121e-3 2.960049812311e-2 4.752932149615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992653397947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769821525362e-1 5.196390009490e-1 4.417939987774e-1 7.533569656469e-1 4.448212065887e-1 5.087349088526e-1 1.784994203381e-1 5.055175157067e-1 4.803570684835e-2 3.325533445840e-2 2.594359152238e-3 3.268155229436e-2 4.674127579833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992915701420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767987534736e-1 5.185885951037e-1 4.513054007459e-1 7.530627056289e-1 4.355698783181e-1 5.009071757248e-1 1.808073974407e-1 5.126069229212e-1 4.781767775276e-2 3.227325182925e-2 2.829678328682e-3 3.354287777804e-2 4.680538637482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017288708899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968591306574e-1 5.078918685999e-1 4.467123818432e-1 7.512415822058e-1 4.820131101245e-1 5.067998308891e-1 1.900706440737e-1 4.743282821555e-1 4.709924091767e-2 3.372933904903e-2 7.332702184440e-3 2.638934165692e-2 4.682125454154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976719498271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893491940187e-1 5.868578988067e-1 3.823850351767e-1 5.658941307864e-1 4.128809795907e-1 5.481164198943e-1 2.985267881045e-1 5.135206390917e-1 4.804827353753e-2 6.168630328630e-2 6.740092762081e-2 5.055868435564e-2 5.149422400137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015102475018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938936885375e-1 5.098099319434e-1 4.637551689917e-1 7.614955034675e-1 4.453889748852e-1 4.811982464234e-1 1.784212836515e-1 5.190603451490e-1 4.660086361576e-2 2.631645870173e-2 4.721908200586e-3 3.558192350027e-2 4.885817795058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997453587150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798850988604e-1 5.182010925844e-1 4.432155224721e-1 7.561341507828e-1 4.427232077858e-1 5.066038420439e-1 1.792233386034e-1 5.050508085602e-1 4.814974669087e-2 3.326246257364e-2 2.841761566971e-3 3.503633304438e-2 4.712622158134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994226310860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787939012862e-1 5.185161646853e-1 4.450219071639e-1 7.598765671083e-1 4.483216021240e-1 5.063865004981e-1 1.728204855905e-1 5.031565131578e-1 4.745514076960e-2 3.232039486477e-2 1.954781927933e-3 3.250210425867e-2 4.710024742538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999574922460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819728372343e-1 5.164816605385e-1 4.506776803869e-1 7.567447681732e-1 4.478199337042e-1 4.985679072671e-1 1.797689675744e-1 5.040749048041e-1 4.660461652628e-2 3.239449197027e-2 3.215607509602e-3 3.351921326312e-2 4.773233350770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999149356815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830599353070e-1 5.154372496610e-1 4.543646780473e-1 7.543747153374e-1 4.438415636388e-1 4.948495457054e-1 1.808244147357e-1 5.069942695872e-1 4.719273215924e-2 3.225794228294e-2 3.903358194149e-3 3.499770059785e-2 4.705125156080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018048379625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990814749595e-1 5.061215793490e-1 4.886258291427e-1 7.458435071671e-1 4.503500574243e-1 4.557295718186e-1 1.947349198289e-1 5.162703588760e-1 4.484571300904e-2 2.440763302809e-2 8.114520915522e-3 3.611000037133e-2 4.781321373518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992305737589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804778338824e-1 5.178976476856e-1 4.412908433516e-1 7.503765985797e-1 4.490666967728e-1 5.028593280874e-1 1.791351008772e-1 5.064142680881e-1 4.592535298816e-2 3.261591600384e-2 2.925073316135e-3 3.428799286619e-2 4.903308509026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995780724861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815909783596e-1 5.171935605002e-1 4.494307610713e-1 7.616456886261e-1 4.451156231965e-1 5.027877007222e-1 1.716330051801e-1 5.048243528402e-1 4.764996527491e-2 3.201924697763e-2 2.128378155197e-3 3.284208335317e-2 4.691938060365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997729567885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827556345113e-1 5.154940858286e-1 4.542907275856e-1 7.569379095078e-1 4.488961508977e-1 4.969906719468e-1 1.788979105879e-1 5.001681857257e-1 4.751025173771e-2 3.162221386289e-2 3.661057211805e-3 3.428827348452e-2 4.621649499635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997286834279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829679372175e-1 5.159771656304e-1 4.479949693996e-1 7.567904077337e-1 4.471962734174e-1 5.002204672183e-1 1.783607208130e-1 5.057562724356e-1 4.686699369540e-2 3.109486532057e-2 3.595709960256e-3 3.322287617067e-2 4.724217526671e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997258962525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213551627353e0 4.012976200078e-1 1.174905238505e0 1.139340271446e0 1.873424295477e0 1.412238471637e-1 7.585310876585e-2 -7.001541482542e-2 5.238223036993e-3 1.669619837306e-2 1.255887940600e-2 9.577793646561e-3 3.607274169314e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993515688626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216414862006e0 3.993834170538e-1 1.693053649738e0 1.131297186947e0 1.356099761432e0 -1.425253712648e-2 7.438623474661e-2 8.961559040028e-2 4.059788726232e-3 1.121856739552e-2 1.262914411326e-2 1.473340161147e-2 4.876621581423e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982057269755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198894937284e0 4.098696235200e-1 1.697388601345e0 1.128419757458e0 1.340059125936e0 -1.203615983395e-2 7.570454007666e-2 9.611740706020e-2 3.883914947739e-3 1.138351785748e-2 1.281008370014e-2 1.500137550032e-2 4.560544903184e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990847777822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204166281929e0 4.063932566918e-1 1.161280265317e0 1.143108603995e0 1.871716971090e0 1.464360127837e-1 7.719257042125e-2 -6.748377366433e-2 5.104089774320e-3 1.726070833878e-2 1.247104753195e-2 9.775189228799e-3 3.426554384744e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994538115519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224296434448e0 3.956031060337e-1 1.693808776195e0 1.138302632653e0 1.345778258498e0 -1.413520820568e-2 7.497878766471e-2 8.880308922256e-2 4.012598273486e-3 1.109159530670e-2 1.254622753312e-2 1.469073812204e-2 4.761079774722e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988040066739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207156357473e0 4.044801147949e-1 1.690634845106e0 1.128492892387e0 1.348935733909e0 -1.087084308096e-2 7.637452276778e-2 9.484884891963e-2 4.205390151380e-3 1.125250507144e-2 1.289739789039e-2 1.478496534420e-2 4.847336004735e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996650962101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230111401193e0 3.929735676752e-1 1.171546345820e0 1.143561858442e0 1.866836933560e0 1.388543270996e-1 7.339738415069e-2 -6.744644313938e-2 5.061261513698e-3 1.620183486832e-2 1.268137850173e-2 9.054346802158e-3 3.816765614787e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992009986185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216465727393e0 4.017830307795e-1 1.660614663930e0 1.124964652293e0 1.390310641444e0 -5.098327883888e-3 7.647730788252e-2 7.858442843383e-2 3.769675792817e-3 1.145376449832e-2 1.246677893677e-2 1.542375971205e-2 4.793882973447e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947630636500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153835899109e0 4.343473731398e-1 1.113971200491e0 1.115256250133e0 1.838484751448e0 1.944346846186e-1 8.829528354892e-2 -4.307462971686e-2 5.384082809935e-3 1.750535485284e-2 1.534076746894e-2 9.571845748921e-3 4.277772847905e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982831488805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201511176106e0 4.092991674371e-1 1.667784532437e0 1.127274233726e0 1.362808231459e0 -4.032143049494e-3 7.992198305459e-2 8.968845565348e-2 3.996733962025e-3 1.146725076807e-2 1.257377708567e-2 1.560310516038e-2 4.934985004600e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983483879405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208627459628e0 4.054900139512e-1 1.678920472997e0 1.119609873832e0 1.372033996705e0 -8.275059106287e-3 7.622489831216e-2 8.359525475382e-2 3.784357621935e-3 1.139222087853e-2 1.249217576248e-2 1.509020179027e-2 4.498012279230e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981568145425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200095474598e0 4.091980237948e-1 1.708944765796e0 1.115467057808e0 1.332626051853e0 -1.302624003623e-2 7.799887752114e-2 1.018560375151e-1 4.111288528670e-3 1.124216926334e-2 1.312366737835e-2 1.507098588614e-2 4.859985519183e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970411492721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187958699979e0 4.170573777619e-1 1.675687025783e0 1.117703802191e0 1.345388611704e0 -3.718042387358e-3 7.956016881805e-2 1.022183923737e-1 4.047909504969e-3 1.159134935307e-2 1.305605860696e-2 1.519509836736e-2 4.665040665883e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964597306652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174741953262e0 4.234821490309e-1 1.676529257168e0 1.113264984163e0 1.336471642089e0 1.692929916431e-4 8.123701032869e-2 1.094638034372e-1 4.074343051421e-3 1.152863882676e-2 1.370508731940e-2 1.516007253034e-2 4.769072454372e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004092194413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237213905324e0 3.887494321036e-1 1.693417208776e0 1.150689631333e0 1.356758964621e0 -1.786629511483e-2 7.012916652783e-2 7.877325698081e-2 3.934391922882e-3 1.094824609379e-2 1.213070638144e-2 1.437791353427e-2 4.835665928882e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979690193593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202197608931e0 4.078364760136e-1 1.156098659742e0 1.127066855131e0 1.853419255063e0 1.592650019251e-1 8.002864343513e-2 -5.526231433990e-2 5.308586112692e-3 1.681811562690e-2 1.358907193768e-2 9.198536228696e-3 4.125697786046e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983461781064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207221358099e0 4.051369277933e-1 1.167995864951e0 1.130857816259e0 1.853730971028e0 1.541649855881e-1 7.647984637151e-2 -6.047580043297e-2 5.284853160870e-3 1.648436864115e-2 1.332935185837e-2 9.250356580648e-3 4.000881166352e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965578918033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176083668970e0 4.223761306349e-1 1.668936554984e0 1.126791342353e0 1.329921433619e0 2.377560349648e-3 8.024554381777e-2 1.094333098689e-1 4.255994947597e-3 1.158553683300e-2 1.362449049074e-2 1.510586283146e-2 4.841488332642e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.187820502531e-2" y3="-1.344577226152e-2" z3="2.646229179902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189325589106e0" y3="6.943597638681e-1" z3="-9.989640531232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152778534257e0" y3="2.142060060869e0" z3="-3.529063352295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.379495179647e-2" y3="2.891908046100e0" z3="5.217623386259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514639557080e0" y3="-2.392397284203e-3" z3="6.559340399289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270194935897e0" y3="6.826094592935e-1" z3="-2.327319350084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277352823469e0" y3="2.196213237689e0" z3="-1.579544892418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518537106974e0" y3="2.870062879344e0" z3="1.508130308590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952478967281e0" y3="1.764562185518e-2" z3="3.437088231271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709837469842e0" y3="7.225077558385e-1" z3="-1.516203675540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687759015393e0" y3="2.145453861700e0" z3="-2.241758700364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909417418438e0" y3="2.892399984013e0" z3="-2.288482378269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378405865816e0" y3="-1.516599594215e-2" z3="-5.147070960475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180747481595e0" y3="6.905129704504e-1" z3="-1.310922241655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212644675786e0" y3="2.141734432011e0" z3="-3.616442111879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401790157317e0" y3="2.871982627369e0" z3="4.094484667175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882103114637e0" y3="-1.633915804932e-2" z3="1.042855376192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651069956649e0" y3="6.849340004194e-1" z3="-2.287594091693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661101108456e0" y3="2.186865974939e0" z3="-8.166541895031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864864496252e0" y3="2.853190644758e0" z3="3.799581526243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230294131612e1" y3="-1.082175881134e-2" z3="2.258094221754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106645867906e1" y3="7.006843244644e-1" z3="2.284864488477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106578650688e1" y3="2.140730298911e0" z3="3.678073618996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227642197625e1" y3="2.862861076258e0" z3="4.046748559940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471913624663e1" y3="1.626867766934e-2" z3="-4.266164944747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351661396593e1" y3="6.945746339741e-1" z3="1.114564593480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346898937274e1" y3="2.150853475392e0" z3="-5.042585811096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474299147335e1" y3="2.903015943219e0" z3="-1.398030239727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724294790411e1" y3="-2.683222175698e-2" z3="-3.489785436344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593498526083e1" y3="7.393140362538e-1" z3="-4.100294230672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599398027211e1" y3="2.169639781431e0" z3="-1.615650500136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719334331252e1" y3="2.837123201508e0" z3="-8.394555992070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969366081054e1" y3="2.454911530309e-2" z3="-1.396994155715e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846811712171e1" y3="7.415918056258e-1" z3="-1.570773657153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842612157224e1" y3="2.117459412097e0" z3="-1.687102637999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966011377749e1" y3="2.880311762382e0" z3="-3.022032046931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476937089680e-2" y3="4.245527207796e0" z3="3.298460039071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235256452404e0" y3="4.959158179253e0" z3="3.485683716070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231334793697e0" y3="6.383856987067e0" z3="5.151903958235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306375880366e-4" y3="7.093562954861e0" z3="5.679646073126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497191449115e0" y3="4.271444584515e0" z3="3.786963204441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257206773272e0" y3="4.975129986332e0" z3="4.721739230992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244765117956e0" y3="6.373476238676e0" z3="5.487370350087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477759241234e0" y3="7.110866613953e0" z3="4.206582890524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936130948648e0" y3="4.284434787924e0" z3="1.854886208466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723277180173e0" y3="4.976499888435e0" z3="3.860566791105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732073103395e0" y3="6.401690948234e0" z3="3.488162048521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928605557005e0" y3="7.068611344156e0" z3="8.553987177287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388044216027e0" y3="4.237960256484e0" z3="2.550952396788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151110943487e0" y3="4.960542908087e0" z3="2.337937132567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166164160111e0" y3="6.382294437317e0" z3="1.690256895089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390720719639e0" y3="7.049524462817e0" z3="8.307057401053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843903214109e0" y3="4.254547550031e0" z3="5.517581125837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613028415628e0" y3="4.953565919803e0" z3="4.382337887934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607904891132e0" y3="6.359704440765e0" z3="3.144159866339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847957015282e0" y3="7.051311019335e0" z3="2.839798074770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229449428320e1" y3="4.256060222362e0" z3="5.435970146269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107337388524e1" y3="4.971193379540e0" z3="6.342816645715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105525879906e1" y3="6.392456707193e0" z3="5.056320891282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230453015443e1" y3="7.117284798114e0" z3="4.206486621092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475418013245e1" y3="4.305785915254e0" z3="2.498478617300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383289999e1" y3="4.984698938953e0" z3="4.678976457586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354268080275e1" y3="6.398028184176e0" z3="4.977255973249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477204695623e1" y3="7.098123654953e0" z3="3.694049752322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722073185359e1" y3="4.268987176006e0" z3="6.051267354562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598504976285e1" y3="4.989549287383e0" z3="1.954888668490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597770035177e1" y3="6.388466701683e0" z3="2.488080355704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718768884919e1" y3="7.128540236493e0" z3="-5.887913752621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967959871165e1" y3="4.274591830538e0" z3="1.275088383382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843547610215e1" y3="4.938518009854e0" z3="1.421480613383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848450880623e1" y3="6.385481886612e0" z3="-1.928000454996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968748137590e1" y3="7.109681589970e0" z3="3.584163164301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.647734659424e-2" y3="8.491944687789e0" z3="4.118980754528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225407661334e0" y3="9.223429733288e0" z3="3.825042712252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228874209503e0" y3="1.065624425626e1" z3="2.554136449291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.111479121094e-2" y3="1.137644851930e1" z3="5.132846399338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453315889363e0" y3="8.474717309626e0" z3="2.116719365485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199994841844e0" y3="9.165952387401e0" z3="1.924163932326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219194158586e0" y3="1.063883130884e1" z3="-2.064164170176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490071241011e0" y3="1.135529377332e1" z3="-1.180481261223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899114165717e0" y3="8.456584871936e0" z3="-3.622257418734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631079474263e0" y3="9.203239023370e0" z3="-2.477519154059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688836878339e0" y3="1.065197093858e1" z3="-2.323039960563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915454752275e0" y3="1.133532823953e1" z3="1.267842431131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415878733057e0" y3="8.472693978063e0" z3="-2.413752802726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157684276999e0" y3="9.234959915044e0" z3="-3.994399597717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152857268978e0" y3="1.064652603113e1" z3="2.650908556290e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362912526636e0" y3="1.131626046597e1" z3="1.741193364644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838007306811e0" y3="8.451558999364e0" z3="-1.412240500478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622798906606e0" y3="9.222287536268e0" z3="4.390249104483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612963595384e0" y3="1.059252507860e1" z3="1.224782897682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857695100905e0" y3="1.131229858751e1" z3="1.519609448151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232476201515e1" y3="8.452600420199e0" z3="5.952224427634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111302920747e1" y3="9.192673242297e0" z3="-2.810837441528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108424245460e1" y3="1.064245283057e1" z3="-2.793668969860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228556869003e1" y3="1.134626315935e1" z3="4.546374258157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479559446250e1" y3="8.495672084132e0" z3="1.047295685433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355800730683e1" y3="9.123355306097e0" z3="-2.495474863618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353775053633e1" y3="1.069211331189e1" z3="-2.969036865333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477622571059e1" y3="1.138076792094e1" z3="-2.227848756914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721476181879e1" y3="8.559578044354e0" z3="1.877691506286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598665261241e1" y3="9.238852702363e0" z3="8.556762390550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598966522072e1" y3="1.066739954008e1" z3="9.502801415747e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722605995574e1" y3="1.134165990589e1" z3="1.129848193846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966215019668e1" y3="8.515166512418e0" z3="3.838791477281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842618318785e1" y3="9.233939125336e0" z3="3.031771520916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842723501436e1" y3="1.065846100034e1" z3="2.890059898353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967133080016e1" y3="1.136636179544e1" z3="2.806050524305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.065768996630e-3" y3="1.275731860541e1" z3="-3.811770703528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205562918347e0" y3="1.349998853950e1" z3="1.143421217710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227917460592e0" y3="1.490882015249e1" z3="4.046785533904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.911569893427e-2" y3="1.564125954388e1" z3="-3.318165754797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494148711348e0" y3="1.275175808055e1" z3="5.796809405428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260062823158e0" y3="1.344832596657e1" z3="-2.998993119048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280266420259e0" y3="1.492818463499e1" z3="-3.629471630021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490094311002e0" y3="1.562731351559e1" z3="7.961946137588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912915334125e0" y3="1.274796261404e1" z3="2.999687479560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690152433116e0" y3="1.346281720786e1" z3="2.190908249093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682479943591e0" y3="1.490125390504e1" z3="2.458927731235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912765177038e0" y3="1.560110966606e1" z3="3.531444502042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371660037846e0" y3="1.273834950105e1" z3="3.400520893502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146903938158e0" y3="1.345333014387e1" z3="3.840470036523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151678934965e0" y3="1.487392697380e1" z3="3.791137556990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379273965646e0" y3="1.554975558903e1" z3="2.625654899237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846964071087e0" y3="1.272433286407e1" z3="2.409586033743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598623284031e0" y3="1.344265898687e1" z3="2.989772690287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583878775771e0" y3="1.484599703035e1" z3="2.183545424515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806847592590e0" y3="1.557350653043e1" z3="-1.562746386153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229316741548e1" y3="1.273905769101e1" z3="2.648601848039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106470682954e1" y3="1.341558014609e1" z3="2.392835225275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109371285849e1" y3="1.483092612919e1" z3="-9.518892004873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233439913370e1" y3="1.556626980809e1" z3="4.910494021562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472989218528e1" y3="1.277743874175e1" z3="1.671392975092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352738314014e1" y3="1.346654368842e1" z3="2.725025629671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352405763067e1" y3="1.490290181229e1" z3="2.390656277108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476947632843e1" y3="1.563577744676e1" z3="3.126365554566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725385633897e1" y3="1.278288713902e1" z3="-8.630962956820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596525965783e1" y3="1.353107781409e1" z3="-2.192863921153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599593485047e1" y3="1.494595135067e1" z3="3.278520565940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721886949677e1" y3="1.562692675520e1" z3="3.905750681537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968196329589e1" y3="1.279130336926e1" z3="2.418767024445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847831509637e1" y3="1.350962536746e1" z3="2.200816267705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846217003496e1" y3="1.490616222097e1" z3="3.128803780636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969101192100e1" y3="1.561688104067e1" z3="2.604461526311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.785155392028e-4" y3="1.710411249223e1" z3="-1.064369830464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230822001789e0" y3="1.777368226890e1" z3="2.990079596401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218093818696e0" y3="1.918540750301e1" z3="3.228616089221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.929075173562e-2" y3="1.987725683243e1" z3="2.295113125489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472893731511e0" y3="1.702856331505e1" z3="2.350978077683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267588476212e0" y3="1.777492884668e1" z3="1.647902927509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261458031653e0" y3="1.915790595087e1" z3="2.577602231762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501407409853e0" y3="1.987105329338e1" z3="2.661218904520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900234023426e0" y3="1.700530547646e1" z3="3.261365220035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702609035869e0" y3="1.773205149731e1" z3="3.645484320395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717609082319e0" y3="1.916010294375e1" z3="3.159140841048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945491413909e0" y3="1.987865819830e1" z3="2.094467767897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398915403610e0" y3="1.697533766235e1" z3="-7.708345436468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120148415031e0" y3="1.772799232507e1" z3="-6.749350111348e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162955897940e0" y3="1.917342831674e1" z3="1.654452323455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382033889083e0" y3="1.985208226066e1" z3="9.695639568324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850134260754e0" y3="1.703248997861e1" z3="1.896666049671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641789861589e0" y3="1.773287602982e1" z3="7.631578504224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630051137451e0" y3="1.913065936342e1" z3="9.378436172467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861161312741e0" y3="1.983342761352e1" z3="1.229609974697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230598917896e1" y3="1.698311260543e1" z3="-2.781280965543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106279474985e1" y3="1.771802784187e1" z3="-3.637690229081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108209442609e1" y3="1.912098779708e1" z3="8.393001880617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231145478746e1" y3="1.984824897935e1" z3="1.164219223092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479183752465e1" y3="1.703119200668e1" z3="2.284538136804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358869816504e1" y3="1.774010695414e1" z3="-1.837856684550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354419950931e1" y3="1.917931250901e1" z3="3.959270759616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475558315273e1" y3="1.987699465803e1" z3="3.616924505208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722460165113e1" y3="1.704423307538e1" z3="4.408137068987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599900321859e1" y3="1.774733232373e1" z3="3.210839668866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600457773523e1" y3="1.916102815931e1" z3="1.233975198052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721698425955e1" y3="1.984263706857e1" z3="7.242540287372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968618605766e1" y3="1.705518146220e1" z3="3.585311606172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845117428826e1" y3="1.776171082851e1" z3="4.341048510015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844546636979e1" y3="1.917089691445e1" z3="2.939683234659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967198998447e1" y3="1.989272497066e1" z3="2.323204098101e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.254815154322e-1" y3="1.653722799948e1" z3="-1.465191664321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674123418655e0" y3="1.729109957989e1" z3="-1.297516821377e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304202465135e1" y3="1.733908947629e1" z3="-1.482229382622e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389795253531e0" y3="1.414743317820e1" z3="-1.584303100811e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042149470290e1" y3="1.511032221697e1" z3="-1.387587222240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660122823274e1" y3="1.324387851463e1" z3="-1.304814933246e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146812989292e0" y3="9.756455492995e0" z3="-1.352081013738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906820116487e0" y3="8.862704568087e0" z3="-1.579133510926e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352498113380e1" y3="9.877470027656e0" z3="-1.480214721641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103346622860e0" y3="8.726923554345e0" z3="-1.548753321052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529887547e1" y3="8.705240482087e0" z3="-1.470271876990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788059629649e1" y3="6.774486962224e0" z3="-1.289556822762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766993369112e0" y3="2.627814856178e0" z3="-1.570880664019e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.524909650611e0" y3="2.634052374525e0" z3="-1.528336327355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393742272009e1" y3="2.625278908229e0" z3="-1.352465709242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284346630396e0" y3="1.478432909020e0" z3="-1.438802903484e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766406287490e0" y3="1.528190978083e0" z3="-1.397750434528e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657595576402e1" y3="2.446878829248e-1" z3="-1.612576695880e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0134,.0265;-1.1893,.6944,-.0999;-1.1528,2.1421,-.3529;.0338,2.8919,.0522;2.5146,-.0024,.0656;1.2702,.6826,-.2327;1.2774,2.1962,-.158;2.5185,2.8701,.1508;4.9525,.0176,.0344;3.7098,.7225,-.0152;3.6878,2.1455,-.0224;4.9094,2.8924,-.2288;7.3784,-.0152,-.0515;6.1807,.6905,-.1311;6.2126,2.1417,-.3616;7.4018,2.872,.0409;9.8821,-.0163,.1043;8.6511,.6849,-.2288;8.6611,2.1869,-.0817;9.8649,2.8532,.38;12.3029,-.0108,.2258;11.0665,.7007,.2285;11.0658,2.1407,.3678;12.2764,2.8629,.4047;14.7191,.0163,-.0427;13.5166,.6946,.1115;13.469,2.1509,-.0504;14.743,2.903,-.1398;17.2429,-.0268,-.349;15.935,.7393,-.41;15.994,2.1696,-.1616;17.1933,2.8371,-.0839;19.6937,.0245,-.0014;18.4681,.7416,-.1571;18.4261,2.1175,-.1687;19.6601,2.8803,-.3022;.0148,4.2455,.3298;-1.2353,4.9592,.3486;-1.2313,6.3839,.5152;-.0001,7.0936,.568;2.4972,4.2714,.3787;1.2572,4.9751,.4722;1.2448,6.3735,.5487;2.4778,7.1109,.4207;4.9361,4.2844,.1855;3.7233,4.9765,.3861;3.7321,6.4017,.3488;4.9286,7.0686,.0855;7.388,4.238,.2551;6.1511,4.9605,.2338;6.1662,6.3823,.169;7.3907,7.0495,.0831;9.8439,4.2545,.5518;8.613,4.9536,.4382;8.6079,6.3597,.3144;9.848,7.0513,.284;12.2945,4.2561,.5436;11.0734,4.9712,.6343;11.0553,6.3925,.5056;12.3045,7.1173,.4206;14.7542,4.3058,.2498;13.5438,4.9847,.4679;13.5427,6.398,.4977;14.772,7.0981,.3694;17.2207,4.269,.0605;15.985,4.9895,.1955;15.9777,6.3885,.2488;17.1877,7.1285,-.0589;19.6796,4.2746,.1275;18.4355,4.9385,.1421;18.4845,6.3855,-.0193;19.6875,7.1097,.3584;-.0265,8.4919,.4119;-1.2254,9.2234,.3825;-1.2289,10.6562,.2554;-.0211,11.3764,.0513;2.4533,8.4747,.2117;1.2,9.166,.0192;1.2192,10.6388,-.2064;2.4901,11.3553,-.0118;4.8991,8.4566,-.3622;3.6311,9.2032,-.2478;3.6888,10.652,-.0232;4.9155,11.3353,.1268;7.4159,8.4727,-.2414;6.1577,9.235,-.3994;6.1529,10.6465,.0027;7.3629,11.3163,.1741;9.838,8.4516,-.1412;8.6228,9.2223,.0439;8.613,10.5925,.1225;9.8577,11.3123,.152;12.3248,8.4526,.0595;11.113,9.1927,-.2811;11.0842,10.6425,-.0279;12.2856,11.3463,.0455;14.7956,8.4957,.1047;13.558,9.1234,-.2495;13.5378,10.6921,-.2969;14.7762,11.3808,-.0223;17.2148,8.5596,.1878;15.9867,9.2389,.0856;15.9897,10.6674,.0095;17.2261,11.3417,.113;19.6622,8.5152,.3839;18.4262,9.2339,.3032;18.4272,10.6585,.289;19.6713,11.3664,.2806;-.0081,12.7573,-.0381;-1.2056,13.5,.1143;-1.2279,14.9088,.0405;-.0191,15.6413,-.3318;2.4941,12.7518,.058;1.2601,13.4483,-.2999;1.2803,14.9282,-.3629;2.4901,15.6273,.0796;4.9129,12.748,.3;3.6902,13.4628,.2191;3.6825,14.9013,.2459;4.9128,15.6011,.3531;7.3717,12.7383,.3401;6.1469,13.4533,.384;6.1517,14.8739,.3791;7.3793,15.5498,.2626;9.847,12.7243,.241;8.5986,13.4427,.299;8.5839,14.846,.2184;9.8068,15.5735,-.1563;12.2932,12.7391,.2649;11.0647,13.4156,.2393;11.0937,14.8309,-.0952;12.3344,15.5663,.0491;14.7299,12.7774,.1671;13.5274,13.4665,.2725;13.5241,14.9029,.2391;14.7695,15.6358,.3126;17.2539,12.7829,-.0863;15.9653,13.5311,-.0219;15.9959,14.946,.3279;17.2189,15.6269,.3906;19.682,12.7913,.2419;18.4783,13.5096,.2201;18.4622,14.9062,.3129;19.691,15.6169,.2604;.0005,17.1041,-.1064;-1.2308,17.7737,.299;-1.2181,19.1854,.3229;.0193,19.8773,.2295;2.4729,17.0286,.2351;1.2676,17.7749,.1648;1.2615,19.1579,.2578;2.5014,19.8711,.2661;4.9002,17.0053,.3261;3.7026,17.7321,.3645;3.7176,19.1601,.3159;4.9455,19.8787,.2094;7.3989,16.9753,-.0771;6.1201,17.728,-.0067;6.163,19.1734,.1654;7.382,19.8521,.097;9.8501,17.0325,.019;8.6418,17.7329,.0763;8.6301,19.1307,.0938;9.8612,19.8334,.123;12.306,16.9831,-.2781;11.0628,17.718,-.0364;11.0821,19.121,.0839;12.3115,19.8482,.1164;14.7918,17.0312,.2285;13.5887,17.7401,-.1838;13.5442,19.1793,.0396;14.7556,19.877,.0362;17.2246,17.0442,.4408;15.999,17.7473,.3211;16.0046,19.161,.1234;17.217,19.8426,.0724;19.6862,17.0552,.3585;18.4512,17.7617,.4341;18.4455,19.1709,.294;19.672,19.8927,.2323;-.1255,16.5372,-1.4652;6.6741,17.2911,-1.2975;13.042,17.3391,-1.4822;1.3898,14.1474,-1.5843;10.4215,15.1103,-1.3876;16.6012,13.2439,-1.3048;1.1468,9.7565,-1.3521;6.9068,8.8627,-1.5791;13.525,9.8775,-1.4802;4.1033,8.7269,-1.5488;10.4353,8.7052,-1.4703;17.8806,6.7745,-1.2896;-1.767,2.6278,-1.5709;5.5249,2.6341,-1.5283;13.9374,2.6253,-1.3525;1.2843,1.4784,-1.4388;8.7664,1.5282,-1.3978;16.576,.2447,-1.6126;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="153">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.187820502531e-2" y3="-1.344577226152e-2" z3="2.646229179902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189325589106e0" y3="6.943597638681e-1" z3="-9.989640531232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152778534257e0" y3="2.142060060869e0" z3="-3.529063352295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.379495179647e-2" y3="2.891908046100e0" z3="5.217623386259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514639557080e0" y3="-2.392397284203e-3" z3="6.559340399289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270194935897e0" y3="6.826094592935e-1" z3="-2.327319350084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277352823469e0" y3="2.196213237689e0" z3="-1.579544892418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518537106974e0" y3="2.870062879344e0" z3="1.508130308590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952478967281e0" y3="1.764562185518e-2" z3="3.437088231271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709837469842e0" y3="7.225077558385e-1" z3="-1.516203675540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687759015393e0" y3="2.145453861700e0" z3="-2.241758700364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909417418438e0" y3="2.892399984013e0" z3="-2.288482378269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378405865816e0" y3="-1.516599594215e-2" z3="-5.147070960475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180747481595e0" y3="6.905129704504e-1" z3="-1.310922241655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212644675786e0" y3="2.141734432011e0" z3="-3.616442111879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401790157317e0" y3="2.871982627369e0" z3="4.094484667175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882103114637e0" y3="-1.633915804932e-2" z3="1.042855376192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651069956649e0" y3="6.849340004194e-1" z3="-2.287594091693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661101108456e0" y3="2.186865974939e0" z3="-8.166541895031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864864496252e0" y3="2.853190644758e0" z3="3.799581526243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230294131612e1" y3="-1.082175881134e-2" z3="2.258094221754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106645867906e1" y3="7.006843244644e-1" z3="2.284864488477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106578650688e1" y3="2.140730298911e0" z3="3.678073618996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227642197625e1" y3="2.862861076258e0" z3="4.046748559940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471913624663e1" y3="1.626867766934e-2" z3="-4.266164944747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351661396593e1" y3="6.945746339741e-1" z3="1.114564593480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346898937274e1" y3="2.150853475392e0" z3="-5.042585811096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474299147335e1" y3="2.903015943219e0" z3="-1.398030239727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724294790411e1" y3="-2.683222175698e-2" z3="-3.489785436344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593498526083e1" y3="7.393140362538e-1" z3="-4.100294230672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599398027211e1" y3="2.169639781431e0" z3="-1.615650500136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719334331252e1" y3="2.837123201508e0" z3="-8.394555992070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969366081054e1" y3="2.454911530309e-2" z3="-1.396994155715e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846811712171e1" y3="7.415918056258e-1" z3="-1.570773657153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842612157224e1" y3="2.117459412097e0" z3="-1.687102637999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966011377749e1" y3="2.880311762382e0" z3="-3.022032046931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476937089680e-2" y3="4.245527207796e0" z3="3.298460039071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235256452404e0" y3="4.959158179253e0" z3="3.485683716070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231334793697e0" y3="6.383856987067e0" z3="5.151903958235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.306375880366e-4" y3="7.093562954861e0" z3="5.679646073126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497191449115e0" y3="4.271444584515e0" z3="3.786963204441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257206773272e0" y3="4.975129986332e0" z3="4.721739230992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244765117956e0" y3="6.373476238676e0" z3="5.487370350087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477759241234e0" y3="7.110866613953e0" z3="4.206582890524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936130948648e0" y3="4.284434787924e0" z3="1.854886208466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.723277180173e0" y3="4.976499888435e0" z3="3.860566791105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732073103395e0" y3="6.401690948234e0" z3="3.488162048521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928605557005e0" y3="7.068611344156e0" z3="8.553987177287e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388044216027e0" y3="4.237960256484e0" z3="2.550952396788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151110943487e0" y3="4.960542908087e0" z3="2.337937132567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166164160111e0" y3="6.382294437317e0" z3="1.690256895089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390720719639e0" y3="7.049524462817e0" z3="8.307057401053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.843903214109e0" y3="4.254547550031e0" z3="5.517581125837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613028415628e0" y3="4.953565919803e0" z3="4.382337887934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.607904891132e0" y3="6.359704440765e0" z3="3.144159866339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847957015282e0" y3="7.051311019335e0" z3="2.839798074770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229449428320e1" y3="4.256060222362e0" z3="5.435970146269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107337388524e1" y3="4.971193379540e0" z3="6.342816645715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105525879906e1" y3="6.392456707193e0" z3="5.056320891282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230453015443e1" y3="7.117284798114e0" z3="4.206486621092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475418013245e1" y3="4.305785915254e0" z3="2.498478617300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383289999e1" y3="4.984698938953e0" z3="4.678976457586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354268080275e1" y3="6.398028184176e0" z3="4.977255973249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477204695623e1" y3="7.098123654953e0" z3="3.694049752322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722073185359e1" y3="4.268987176006e0" z3="6.051267354562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598504976285e1" y3="4.989549287383e0" z3="1.954888668490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597770035177e1" y3="6.388466701683e0" z3="2.488080355704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718768884919e1" y3="7.128540236493e0" z3="-5.887913752621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967959871165e1" y3="4.274591830538e0" z3="1.275088383382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843547610215e1" y3="4.938518009854e0" z3="1.421480613383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848450880623e1" y3="6.385481886612e0" z3="-1.928000454996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968748137590e1" y3="7.109681589970e0" z3="3.584163164301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.647734659424e-2" y3="8.491944687789e0" z3="4.118980754528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225407661334e0" y3="9.223429733288e0" z3="3.825042712252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228874209503e0" y3="1.065624425626e1" z3="2.554136449291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.111479121094e-2" y3="1.137644851930e1" z3="5.132846399338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453315889363e0" y3="8.474717309626e0" z3="2.116719365485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199994841844e0" y3="9.165952387401e0" z3="1.924163932326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219194158586e0" y3="1.063883130884e1" z3="-2.064164170176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490071241011e0" y3="1.135529377332e1" z3="-1.180481261223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899114165717e0" y3="8.456584871936e0" z3="-3.622257418734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631079474263e0" y3="9.203239023370e0" z3="-2.477519154059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688836878339e0" y3="1.065197093858e1" z3="-2.323039960563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915454752275e0" y3="1.133532823953e1" z3="1.267842431131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415878733057e0" y3="8.472693978063e0" z3="-2.413752802726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157684276999e0" y3="9.234959915044e0" z3="-3.994399597717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152857268978e0" y3="1.064652603113e1" z3="2.650908556290e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362912526636e0" y3="1.131626046597e1" z3="1.741193364644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838007306811e0" y3="8.451558999364e0" z3="-1.412240500478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622798906606e0" y3="9.222287536268e0" z3="4.390249104483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612963595384e0" y3="1.059252507860e1" z3="1.224782897682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857695100905e0" y3="1.131229858751e1" z3="1.519609448151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232476201515e1" y3="8.452600420199e0" z3="5.952224427634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111302920747e1" y3="9.192673242297e0" z3="-2.810837441528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108424245460e1" y3="1.064245283057e1" z3="-2.793668969860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228556869003e1" y3="1.134626315935e1" z3="4.546374258157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479559446250e1" y3="8.495672084132e0" z3="1.047295685433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355800730683e1" y3="9.123355306097e0" z3="-2.495474863618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353775053633e1" y3="1.069211331189e1" z3="-2.969036865333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477622571059e1" y3="1.138076792094e1" z3="-2.227848756914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721476181879e1" y3="8.559578044354e0" z3="1.877691506286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598665261241e1" y3="9.238852702363e0" z3="8.556762390550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598966522072e1" y3="1.066739954008e1" z3="9.502801415747e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722605995574e1" y3="1.134165990589e1" z3="1.129848193846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966215019668e1" y3="8.515166512418e0" z3="3.838791477281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842618318785e1" y3="9.233939125336e0" z3="3.031771520916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842723501436e1" y3="1.065846100034e1" z3="2.890059898353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967133080016e1" y3="1.136636179544e1" z3="2.806050524305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.065768996630e-3" y3="1.275731860541e1" z3="-3.811770703528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205562918347e0" y3="1.349998853950e1" z3="1.143421217710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227917460592e0" y3="1.490882015249e1" z3="4.046785533904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.911569893427e-2" y3="1.564125954388e1" z3="-3.318165754797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494148711348e0" y3="1.275175808055e1" z3="5.796809405428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260062823158e0" y3="1.344832596657e1" z3="-2.998993119048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.280266420259e0" y3="1.492818463499e1" z3="-3.629471630021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490094311002e0" y3="1.562731351559e1" z3="7.961946137588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912915334125e0" y3="1.274796261404e1" z3="2.999687479560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690152433116e0" y3="1.346281720786e1" z3="2.190908249093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682479943591e0" y3="1.490125390504e1" z3="2.458927731235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912765177038e0" y3="1.560110966606e1" z3="3.531444502042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371660037846e0" y3="1.273834950105e1" z3="3.400520893502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146903938158e0" y3="1.345333014387e1" z3="3.840470036523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151678934965e0" y3="1.487392697380e1" z3="3.791137556990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379273965646e0" y3="1.554975558903e1" z3="2.625654899237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846964071087e0" y3="1.272433286407e1" z3="2.409586033743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598623284031e0" y3="1.344265898687e1" z3="2.989772690287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583878775771e0" y3="1.484599703035e1" z3="2.183545424515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806847592590e0" y3="1.557350653043e1" z3="-1.562746386153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229316741548e1" y3="1.273905769101e1" z3="2.648601848039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106470682954e1" y3="1.341558014609e1" z3="2.392835225275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109371285849e1" y3="1.483092612919e1" z3="-9.518892004873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233439913370e1" y3="1.556626980809e1" z3="4.910494021562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472989218528e1" y3="1.277743874175e1" z3="1.671392975092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352738314014e1" y3="1.346654368842e1" z3="2.725025629671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352405763067e1" y3="1.490290181229e1" z3="2.390656277108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476947632843e1" y3="1.563577744676e1" z3="3.126365554566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725385633897e1" y3="1.278288713902e1" z3="-8.630962956820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596525965783e1" y3="1.353107781409e1" z3="-2.192863921153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599593485047e1" y3="1.494595135067e1" z3="3.278520565940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721886949677e1" y3="1.562692675520e1" z3="3.905750681537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968196329589e1" y3="1.279130336926e1" z3="2.418767024445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847831509637e1" y3="1.350962536746e1" z3="2.200816267705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846217003496e1" y3="1.490616222097e1" z3="3.128803780636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969101192100e1" y3="1.561688104067e1" z3="2.604461526311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.785155392028e-4" y3="1.710411249223e1" z3="-1.064369830464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230822001789e0" y3="1.777368226890e1" z3="2.990079596401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218093818696e0" y3="1.918540750301e1" z3="3.228616089221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.929075173562e-2" y3="1.987725683243e1" z3="2.295113125489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472893731511e0" y3="1.702856331505e1" z3="2.350978077683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267588476212e0" y3="1.777492884668e1" z3="1.647902927509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261458031653e0" y3="1.915790595087e1" z3="2.577602231762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.501407409853e0" y3="1.987105329338e1" z3="2.661218904520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900234023426e0" y3="1.700530547646e1" z3="3.261365220035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702609035869e0" y3="1.773205149731e1" z3="3.645484320395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717609082319e0" y3="1.916010294375e1" z3="3.159140841048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945491413909e0" y3="1.987865819830e1" z3="2.094467767897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398915403610e0" y3="1.697533766235e1" z3="-7.708345436468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120148415031e0" y3="1.772799232507e1" z3="-6.749350111348e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162955897940e0" y3="1.917342831674e1" z3="1.654452323455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382033889083e0" y3="1.985208226066e1" z3="9.695639568324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850134260754e0" y3="1.703248997861e1" z3="1.896666049671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641789861589e0" y3="1.773287602982e1" z3="7.631578504224e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630051137451e0" y3="1.913065936342e1" z3="9.378436172467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861161312741e0" y3="1.983342761352e1" z3="1.229609974697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230598917896e1" y3="1.698311260543e1" z3="-2.781280965543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106279474985e1" y3="1.771802784187e1" z3="-3.637690229081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108209442609e1" y3="1.912098779708e1" z3="8.393001880617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231145478746e1" y3="1.984824897935e1" z3="1.164219223092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479183752465e1" y3="1.703119200668e1" z3="2.284538136804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358869816504e1" y3="1.774010695414e1" z3="-1.837856684550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354419950931e1" y3="1.917931250901e1" z3="3.959270759616e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475558315273e1" y3="1.987699465803e1" z3="3.616924505208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722460165113e1" y3="1.704423307538e1" z3="4.408137068987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599900321859e1" y3="1.774733232373e1" z3="3.210839668866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600457773523e1" y3="1.916102815931e1" z3="1.233975198052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721698425955e1" y3="1.984263706857e1" z3="7.242540287372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968618605766e1" y3="1.705518146220e1" z3="3.585311606172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845117428826e1" y3="1.776171082851e1" z3="4.341048510015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844546636979e1" y3="1.917089691445e1" z3="2.939683234659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967198998447e1" y3="1.989272497066e1" z3="2.323204098101e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.254815154322e-1" y3="1.653722799948e1" z3="-1.465191664321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674123418655e0" y3="1.729109957989e1" z3="-1.297516821377e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304202465135e1" y3="1.733908947629e1" z3="-1.482229382622e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389795253531e0" y3="1.414743317820e1" z3="-1.584303100811e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042149470290e1" y3="1.511032221697e1" z3="-1.387587222240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660122823274e1" y3="1.324387851463e1" z3="-1.304814933246e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146812989292e0" y3="9.756455492995e0" z3="-1.352081013738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906820116487e0" y3="8.862704568087e0" z3="-1.579133510926e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352498113380e1" y3="9.877470027656e0" z3="-1.480214721641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103346622860e0" y3="8.726923554345e0" z3="-1.548753321052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529887547e1" y3="8.705240482087e0" z3="-1.470271876990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788059629649e1" y3="6.774486962224e0" z3="-1.289556822762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766993369112e0" y3="2.627814856178e0" z3="-1.570880664019e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.524909650611e0" y3="2.634052374525e0" z3="-1.528336327355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393742272009e1" y3="2.625278908229e0" z3="-1.352465709242e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284346630396e0" y3="1.478432909020e0" z3="-1.438802903484e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766406287490e0" y3="1.528190978083e0" z3="-1.397750434528e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657595576402e1" y3="2.446878829248e-1" z3="-1.612576695880e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0134,.0265;-1.1893,.6944,-.0999;-1.1528,2.1421,-.3529;.0338,2.8919,.0522;2.5146,-.0024,.0656;1.2702,.6826,-.2327;1.2774,2.1962,-.158;2.5185,2.8701,.1508;4.9525,.0176,.0344;3.7098,.7225,-.0152;3.6878,2.1455,-.0224;4.9094,2.8924,-.2288;7.3784,-.0152,-.0515;6.1807,.6905,-.1311;6.2126,2.1417,-.3616;7.4018,2.872,.0409;9.8821,-.0163,.1043;8.6511,.6849,-.2288;8.6611,2.1869,-.0817;9.8649,2.8532,.38;12.3029,-.0108,.2258;11.0665,.7007,.2285;11.0658,2.1407,.3678;12.2764,2.8629,.4047;14.7191,.0163,-.0427;13.5166,.6946,.1115;13.469,2.1509,-.0504;14.743,2.903,-.1398;17.2429,-.0268,-.349;15.935,.7393,-.41;15.994,2.1696,-.1616;17.1933,2.8371,-.0839;19.6937,.0245,-.0014;18.4681,.7416,-.1571;18.4261,2.1175,-.1687;19.6601,2.8803,-.3022;.0148,4.2455,.3298;-1.2353,4.9592,.3486;-1.2313,6.3839,.5152;-.0001,7.0936,.568;2.4972,4.2714,.3787;1.2572,4.9751,.4722;1.2448,6.3735,.5487;2.4778,7.1109,.4207;4.9361,4.2844,.1855;3.7233,4.9765,.3861;3.7321,6.4017,.3488;4.9286,7.0686,.0855;7.388,4.238,.2551;6.1511,4.9605,.2338;6.1662,6.3823,.169;7.3907,7.0495,.0831;9.8439,4.2545,.5518;8.613,4.9536,.4382;8.6079,6.3597,.3144;9.848,7.0513,.284;12.2945,4.2561,.5436;11.0734,4.9712,.6343;11.0553,6.3925,.5056;12.3045,7.1173,.4206;14.7542,4.3058,.2498;13.5438,4.9847,.4679;13.5427,6.398,.4977;14.772,7.0981,.3694;17.2207,4.269,.0605;15.985,4.9895,.1955;15.9777,6.3885,.2488;17.1877,7.1285,-.0589;19.6796,4.2746,.1275;18.4355,4.9385,.1421;18.4845,6.3855,-.0193;19.6875,7.1097,.3584;-.0265,8.4919,.4119;-1.2254,9.2234,.3825;-1.2289,10.6562,.2554;-.0211,11.3764,.0513;2.4533,8.4747,.2117;1.2,9.166,.0192;1.2192,10.6388,-.2064;2.4901,11.3553,-.0118;4.8991,8.4566,-.3622;3.6311,9.2032,-.2478;3.6888,10.652,-.0232;4.9155,11.3353,.1268;7.4159,8.4727,-.2414;6.1577,9.235,-.3994;6.1529,10.6465,.0027;7.3629,11.3163,.1741;9.838,8.4516,-.1412;8.6228,9.2223,.0439;8.613,10.5925,.1225;9.8577,11.3123,.152;12.3248,8.4526,.0595;11.113,9.1927,-.2811;11.0842,10.6425,-.0279;12.2856,11.3463,.0455;14.7956,8.4957,.1047;13.558,9.1234,-.2495;13.5378,10.6921,-.2969;14.7762,11.3808,-.0223;17.2148,8.5596,.1878;15.9867,9.2389,.0856;15.9897,10.6674,.0095;17.2261,11.3417,.113;19.6622,8.5152,.3839;18.4262,9.2339,.3032;18.4272,10.6585,.289;19.6713,11.3664,.2806;-.0081,12.7573,-.0381;-1.2056,13.5,.1143;-1.2279,14.9088,.0405;-.0191,15.6413,-.3318;2.4941,12.7518,.058;1.2601,13.4483,-.2999;1.2803,14.9282,-.3629;2.4901,15.6273,.0796;4.9129,12.748,.3;3.6902,13.4628,.2191;3.6825,14.9013,.2459;4.9128,15.6011,.3531;7.3717,12.7383,.3401;6.1469,13.4533,.384;6.1517,14.8739,.3791;7.3793,15.5498,.2626;9.847,12.7243,.241;8.5986,13.4427,.299;8.5839,14.846,.2184;9.8068,15.5735,-.1563;12.2932,12.7391,.2649;11.0647,13.4156,.2393;11.0937,14.8309,-.0952;12.3344,15.5663,.0491;14.7299,12.7774,.1671;13.5274,13.4665,.2725;13.5241,14.9029,.2391;14.7695,15.6358,.3126;17.2539,12.7829,-.0863;15.9653,13.5311,-.0219;15.9959,14.946,.3279;17.2189,15.6269,.3906;19.682,12.7913,.2419;18.4783,13.5096,.2201;18.4622,14.9062,.3129;19.691,15.6169,.2604;.0005,17.1041,-.1064;-1.2308,17.7737,.299;-1.2181,19.1854,.3229;.0193,19.8773,.2295;2.4729,17.0286,.2351;1.2676,17.7749,.1648;1.2615,19.1579,.2578;2.5014,19.8711,.2661;4.9002,17.0053,.3261;3.7026,17.7321,.3645;3.7176,19.1601,.3159;4.9455,19.8787,.2094;7.3989,16.9753,-.0771;6.1201,17.728,-.0067;6.163,19.1734,.1654;7.382,19.8521,.097;9.8501,17.0325,.019;8.6418,17.7329,.0763;8.6301,19.1307,.0938;9.8612,19.8334,.123;12.306,16.9831,-.2781;11.0628,17.718,-.0364;11.0821,19.121,.0839;12.3115,19.8482,.1164;14.7918,17.0312,.2285;13.5887,17.7401,-.1838;13.5442,19.1793,.0396;14.7556,19.877,.0362;17.2246,17.0442,.4408;15.999,17.7473,.3211;16.0046,19.161,.1234;17.217,19.8426,.0724;19.6862,17.0552,.3585;18.4512,17.7617,.4341;18.4455,19.1709,.294;19.672,19.8927,.2323;-.1255,16.5372,-1.4652;6.6741,17.2911,-1.2975;13.042,17.3391,-1.4822;1.3898,14.1474,-1.5843;10.4215,15.1103,-1.3876;16.6012,13.2439,-1.3048;1.1468,9.7565,-1.3521;6.9068,8.8627,-1.5791;13.525,9.8775,-1.4802;4.1033,8.7269,-1.5488;10.4353,8.7052,-1.4703;17.8806,6.7745,-1.2896;-1.767,2.6278,-1.5709;5.5249,2.6341,-1.5283;13.9374,2.6253,-1.3525;1.2843,1.4784,-1.4388;8.7664,1.5282,-1.3978;16.576,.2447,-1.6126;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6050149</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5771999</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302003</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6175076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6028385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0353458</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6045217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5862891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304521</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6048009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6013078</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307019</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6046692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6038385</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310125</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6046153</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6041083</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0308456</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6045666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6042423</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6045724</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6043795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307653</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.604319</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.638682468467e-3 1.147371096481e-2 -5.027922762613e-3 -3.043847093574e-2 3.784685327068e-2 -1.497180652367e-2 2.537506121537e-2 -1.639347224170e-2 1.452060705371e-2 -6.309294991570e-2 7.341023810967e-2 -1.011298148262e-2 5.668408951578e-2 1.196167100056e-2 4.816154130021e-3 -3.379666872599e-2 -2.573508138231e-3 2.936201518593e-3 3.921165960030e-2 -4.165441434560e-2 -2.207255413384e-2 -8.134045673676e-2 4.635204373192e-2 8.627689259400e-3 -7.291763149607e-2 4.697310818605e-2 -1.473402217801e-2 2.508297409971e-2 -5.850006763764e-2 -2.740552063747e-2 8.023222766968e-2 -2.435034745176e-2 1.465892437506e-2 -8.888261650856e-2 1.444135843778e-3 1.864999003889e-2 -4.772390649988e-2 5.103585613305e-2 1.307537248168e-2 9.419793279296e-2 -1.070546484227e-1 3.391612536435e-2 6.369614556685e-2 1.214518762699e-2 5.370756810294e-3 -4.065647554735e-3 4.080807029524e-2 -1.594110801793e-2 4.349000606857e-2 -5.278185246016e-2 
3.626274017709e-2 -8.535715913492e-2 7.602556357227e-5 1.025824702415e-2 6.678712412191e-3 4.670315135730e-2 3.407903034825e-2 -2.121309156099e-2 3.462281834460e-3 -3.980333502297e-4 -2.876943770963e-3 1.117194616739e-2 -1.695885054227e-2 1.054723356908e-2 9.354635299483e-2 1.456602346305e-2 5.687461661006e-3 -1.147636723420e-1 -1.271372010893e-2 -5.345893857526e-2 -4.877471929915e-2 -1.092745594266e-2 -5.010155647443e-2 2.924216128491e-2 6.541854138989e-3 -2.659890876291e-4 -4.617173811447e-2 -2.444904222843e-3 9.684324812397e-2 -2.280927236079e-3 -2.936077269326e-2 -7.645492557272e-2 1.974331109915e-2 -2.560790338976e-2 -3.251203165755e-2 -3.119638936222e-2 -4.241813076312e-2 1.021045678384e-1 -5.434155862703e-2 -5.538431996148e-2 -2.662303551926e-2 8.706414476197e-3 5.953327748341e-2 1.581226913126e-3 1.666072183006e-2 -1.561465109067e-2 3.481195123485e-2 6.850625746471e-2 1.250198057417e-3 -2.085878394820e-2 -9.448489152930e-2 1.107416840767e-2 4.911204175186e-3 5.484587233267e-2 -2.307158796632e-4 
2.894066144226e-2 6.939382733917e-2 2.988454910425e-2 9.483923956357e-3 -6.611670932553e-2 -3.063561848493e-2 3.051406909237e-2 -9.477567399613e-2 -5.381214314585e-3 1.562331085913e-2 9.244103148585e-2 1.221516359905e-2 -2.868362322435e-2 -7.193820112075e-2 -1.886146368535e-2 8.351711472623e-2 2.620925595529e-2 -4.973886698910e-2 -6.216951465798e-2 1.107542267236e-2 1.002924682905e-2 -2.662215084900e-3 7.737161411013e-2 -4.344841826353e-3 -3.869354052454e-3 1.354268575968e-3 -2.985927718857e-2 -5.995220908440e-3 4.658655432002e-2 3.194023894289e-2 -6.060576185944e-2 4.401337947903e-2 -1.149901250688e-2 5.853255084329e-2 -6.176401033869e-2 -2.851336279299e-2 -1.012049262598e-1 -5.173444976529e-4 1.443515163376e-2 -3.189806783066e-2 -5.384559266087e-2 -1.322883265913e-2 6.859162746408e-2 1.915645904014e-2 3.061726844809e-2 -5.299262888690e-2 -1.001542832186e-1 2.674031369662e-2 9.710328172561e-3 2.387809419188e-2 -5.090081951078e-3 6.074610075737e-2 4.504173608340e-2 -3.478743249748e-3 -8.609260595444e-3 
2.402256549480e-2 1.914605543731e-2 5.796927429566e-2 3.406594038937e-3 1.020138636936e-2 2.686280007325e-2 -2.038385177912e-3 -2.385143634030e-3 1.406191734599e-1 9.137501983582e-2 -8.369340916455e-3 -1.503559058073e-1 -1.999196432894e-2 -1.660633365365e-2 3.712135669549e-2 -2.772736341008e-2 1.430850618779e-2 -4.075995292448e-3 7.288301756352e-2 -1.760241990693e-2 -8.263485450177e-3 4.570233800390e-2 2.477376811229e-2 1.756295866169e-2 -5.098527607206e-2 -1.883729141899e-3 -8.126060957013e-3 -2.137063035694e-2 -4.544468395313e-3 -1.134492257667e-2 4.701730624033e-2 -6.707837897441e-3 -9.463484764735e-2 3.495236065231e-3 -2.783782929937e-2 3.217560020471e-2 -9.050977996527e-2 -1.196797384218e-2 -2.056138683823e-2 3.161465683287e-2 6.694371325509e-3 -3.276065005264e-2 -9.459993354110e-3 7.576204501577e-4 -8.748265178497e-2 -2.567044051579e-2 -1.195932879552e-3 1.181095855499e-1 3.908803442728e-2 -4.824015752499e-3 6.493043201945e-3 -4.143934394779e-2 3.769435352536e-2 2.370670381411e-2 -8.205824079378e-2 
6.226255843086e-3 8.340567695201e-3 2.144080112318e-2 -7.053195070550e-3 -2.629056558438e-2 -1.977935189501e-2 -2.072503589809e-3 3.589605780512e-2 3.400830385366e-2 -1.313512342953e-2 -3.565190179474e-2 7.060350344561e-2 2.135573554591e-2 4.858518457911e-2 -3.084702829242e-2 9.380943491684e-3 -9.264356263351e-3 1.331707578240e-2 -9.949914283941e-3 -3.507200315091e-2 -3.994028501155e-2 2.172649483686e-3 9.346395372922e-2 4.287080913655e-2 1.641555377095e-2 -2.551089437987e-2 7.809396750672e-2 -1.901670061288e-2 2.952699604308e-2 -2.707173075882e-2 2.258544135538e-2 -1.001792735630e-1 4.606069698452e-2 -2.276038316673e-4 -2.267466124178e-2 2.362407737273e-2 -3.033664007518e-2 9.879887352783e-2 4.691940386438e-2 1.820167176216e-2 -4.049725927953e-2 -3.813704845737e-2 -4.109681493337e-2 3.849329457279e-2 1.166856964766e-2 -9.602727588317e-3 -4.472803442282e-2 2.220699964499e-2 2.031021098565e-3 6.342085597805e-2 2.798167022669e-2 -5.275272136303e-2 -9.772240724669e-2 -1.261936869538e-1 -1.925084689855e-2 
3.316294485676e-2 1.083005779272e-1 5.357887295063e-3 3.388492273914e-2 1.329552476264e-2 1.108294418336e-2 -3.505210612809e-2 -3.097923831430e-2 -2.647849118758e-2 -4.860930205597e-2 -5.141372250305e-2 -9.820321860158e-3 -1.053658384113e-1 2.720138731710e-2 -5.323462299800e-3 3.719654759429e-2 4.727944173055e-2 -5.964579699807e-3 -3.691680655401e-3 9.860986747527e-3 7.116468035805e-3 2.619172449842e-2 2.241716862683e-2 2.912618708121e-2 1.733149800597e-2 -7.422944928947e-2 -1.082117279011e-2 -6.178997245161e-2 4.368352164634e-2 1.954195471531e-2 1.352819666656e-2 5.921074256543e-2 3.508873623849e-2 -6.119619101065e-3 -6.354476144699e-3 -1.821034672857e-3 3.763836896020e-2 -5.753719494453e-2 2.479593217323e-2 -7.942725258941e-2 1.271766781882e-2 -2.801537224213e-2 -2.264116066667e-3 3.457996686952e-2 -7.620039033525e-3 -7.642521526260e-3 -5.906829949172e-2 -7.215738490895e-3 6.816969208662e-2 -1.146946607200e-2 7.067345754156e-3 2.990248247129e-2 1.314667856056e-2 1.238157951858e-2 6.138291356077e-2 
-2.944940473068e-2 1.229369367500e-2 -2.694284571108e-2 6.459970249010e-2 4.805867466445e-3 -2.236578563656e-3 -6.411181631878e-2 3.722743916305e-2 8.435837484618e-2 4.923382592721e-2 -3.107822909861e-2 -5.504205768013e-2 -1.320093750364e-2 -4.352092294690e-2 -2.098687158738e-2 4.017046181856e-2 -5.711340989097e-3 -4.011307967757e-2 -1.264045423024e-1 -5.654504156594e-3 -1.049020370196e-2 -9.479097336544e-3 1.295873488621e-3 -6.596168676104e-2 -7.302031517055e-3 -7.534188618123e-3 2.130000521194e-2 2.323302507967e-2 -9.079856736797e-3 -1.706932572686e-2 1.818803204122e-2 -1.761787220972e-3 -2.525351400438e-2 3.307818175171e-2 3.865015041507e-3 2.305398046880e-2 -5.990375796086e-2 -1.434163971066e-2 2.777813146201e-2 5.185515948784e-2 4.061965869889e-4 -7.429229559766e-3 -2.718506763620e-2 -4.054017160948e-2 4.322602625611e-2 -4.151036118434e-2 -1.174077914555e-2 -3.713804356086e-2 -6.989292207589e-2 -1.229349697911e-2 6.619363946696e-2 -2.107287580652e-2 -4.823545830628e-3 -1.498102069040e-2 
5.136358554819e-2 6.771087649837e-3 -1.795705727331e-2 -1.178474849671e-2 -1.050543652316e-2 4.674146143100e-2 -2.475316029500e-2 -3.003894455686e-2 3.711374942544e-2 3.754802108807e-3 -2.247208939421e-2 -5.412334224601e-2 7.372056146500e-3 -1.128811070787e-2 1.005894245253e-1 -1.069415290951e-1 3.418809502175e-2 -5.993372899934e-3 1.044553434074e-3 1.685392982988e-2 2.664089815318e-2 2.300529891375e-3 2.651493466978e-3 -1.377946055354e-1 3.040441207182e-2 -1.364221316957e-2 1.074602257545e-1 -8.206452265897e-2 -1.641982541759e-2 1.639741393665e-2 2.904242234293e-2 2.499118733610e-2 -6.477045288492e-2 3.841526991940e-2 1.060751836125e-2 -2.630503006650e-2 2.399694754828e-2 8.085136515966e-3 2.762180115952e-3 -6.184588136327e-2 -1.661908912768e-2 9.829548662716e-2 -1.256347123608e-1 1.892100416108e-2 -8.457628144677e-2 7.596943877204e-2 6.042405742109e-3 4.805345306810e-3 1.394857510991e-2 1.504128703637e-2 1.973989637445e-4 2.524415363527e-2 -8.037971291632e-3 -2.234307435014e-2 5.661254631020e-2 
1.497324592601e-3 -1.924802955770e-2 -4.847897627272e-2 7.541255134905e-3 1.952264924683e-2 -1.091823579264e-2 -1.769254244298e-2 -9.163786731914e-3 4.755341873779e-2 8.168055716668e-3 5.988347693647e-3 5.303650706941e-2 2.717463994844e-2 -2.804147111362e-2 -6.688696667435e-2 1.620486706477e-2 6.126197467334e-2 -3.196656412758e-2 6.822541861749e-3 1.381040933398e-1 -6.563623801827e-2 -2.292888770472e-3 6.593899752264e-2 -5.390699641496e-2 5.430119265077e-3 -6.698113293172e-3 1.914345580641e-3 1.033469293851e-2 -1.094611175347e-1 1.044228329689e-1 -5.365141167029e-3 4.915923636126e-2 -6.361980978542e-2 -2.836736903145e-2 -3.351164816463e-2 3.165733602144e-2 -7.799031721590e-3 -1.038702165629e-2 -4.287759840113e-2 3.507492280776e-2 -7.657681680935e-2 1.234226450701e-1 1.523498813638e-2 5.890418359081e-2 -1.838312539188e-2 -4.130484244869e-2 -2.748108618591e-3 -2.623109467510e-2 1.737482729062e-2 4.360948247076e-2 -1.533342458260e-2 3.281206412216e-2 -2.460608674896e-2 4.787684194067e-2 1.618201330503e-2 
-5.242183643129e-2 -4.724790497668e-3 2.154321115314e-2 -6.018857119129e-2 9.123562672000e-2 2.563505710210e-2 -4.599631102660e-2 3.517040427177e-3 -1.820949811975e-4 -4.069445757270e-3 -2.242319209016e-2 4.790126922039e-3 1.197930509149e-1 -1.753522113038e-2 -1.511246034146e-3 2.490288235002e-3 2.633894949568e-2 -1.216676321165e-2 -2.368416187967e-2 4.857339254872e-2 4.062574919888e-4 -2.793434019842e-2 1.404252899797e-2 2.482652456416e-2 1.093869698617e-2 -3.846643394816e-2 -1.520845108729e-2 -1.888269425826e-3 6.122724875455e-2 -1.800891483664e-3 -1.366882067555e-3 -1.748121392215e-2 3.130563622897e-2 5.199272093088e-2 1.266650071116e-1 -2.397079435249e-2 -9.360200417196e-2 -2.506057712727e-2 -1.188075762441e-2 -1.851745981740e-2 -3.720287210532e-2 -2.284531149363e-3 8.733122237206e-2 -4.452822153974e-2 -7.921337528477e-3 -4.018785184440e-2 3.432482981679e-2 -2.447995745312e-2 -2.851373805103e-3 -3.983993253825e-2 -6.089989435557e-3 -3.553106392851e-2 -2.316098186672e-3 4.852831556450e-2 1.396384422016e-2 
4.443002848724e-2 -5.941243014410e-2 -2.764661090320e-3 2.178154097786e-2 1.709898690995e-2 -7.301843495582e-3 4.168971357258e-3 7.131218879368e-2 1.237152861932e-2 -1.343809707266e-2 1.227359208241e-2 4.627632492745e-2 -2.559345064544e-2 -2.516782095091e-2 2.127805671913e-2 -1.285652499321e-2 -8.490035253621e-3 -8.930704131292e-3 -4.488221153880e-3 -5.641249235571e-3 -6.867247395898e-3 2.950239158986e-3 4.593689031695e-2 2.348703937297e-2 -2.575240272581e-2 3.210440683030e-2 1.621584820766e-3 -6.119339243548e-3 1.819168772544e-2 2.590415846581e-2 1.353912757025e-2 3.510229578519e-3 -6.396403461875e-3 -8.879213991961e-3 -4.002908853803e-2 2.113418094617e-3 5.756824673719e-3 -2.857772942810e-2 3.151753909906e-3 1.404936307295e-3 -1.340680646880e-2 3.858187528184e-3 2.017194836732e-2 4.303102581613e-4 2.144519167237e-2 -1.449729809999e-2 -1.712381440928e-2 -7.234772032350e-3 2.619393508155e-2 6.354915229068e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.659592660483e-2 1.510791929542e-1 -2.488268850512e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.503559058073e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.295570794386e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.503559058073e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016597514660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952844384898e-1 5.088105254792e-1 4.641524074920e-1 7.526223455220e-1 4.553877155267e-1 5.014905009325e-1 1.868786042954e-1 4.881969714855e-1 4.901506210335e-2 3.196049996577e-2 6.141687696995e-3 3.103950802362e-2 4.561724764709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021974823684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027683448014e-1 5.037938736536e-1 4.687787291203e-1 7.632231414392e-1 4.575944493626e-1 4.725790997838e-1 1.827338399329e-1 5.081467815765e-1 4.623883324285e-2 2.652556112016e-2 5.602611447051e-3 3.511601000687e-2 4.887354819652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988774316179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907594693651e-1 5.853685373414e-1 3.934042273117e-1 5.783587047406e-1 4.021306435102e-1 5.353495783287e-1 3.056112062162e-1 5.091696669312e-1 4.932314952535e-2 6.441998124416e-2 6.255159745513e-2 5.639631039756e-2 5.593124381112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034194654023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158392854338e-1 4.986753797551e-1 4.702835064138e-1 7.543721448431e-1 4.941582967061e-1 4.933589504489e-1 1.940169565706e-1 4.543457654134e-1 4.798957968456e-2 2.847049991649e-2 1.237726073372e-2 2.566086793980e-2 4.464616016371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013848909241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947426320110e-1 5.090170864990e-1 4.536561915114e-1 7.583794931874e-1 4.586493046448e-1 5.037358942689e-1 1.875766620159e-1 4.873440714177e-1 4.775821977487e-2 3.092531977120e-2 6.215842814854e-3 2.930388800282e-2 4.654430332144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996987401664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991835310427e-1 5.817137300007e-1 3.999865497002e-1 5.939761902881e-1 3.972446425883e-1 4.901125653256e-1 2.933072320639e-1 5.558745221080e-1 5.681069556913e-2 5.683295087096e-2 5.976524887339e-2 6.241627573842e-2 4.976326749436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982899610762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973209756897e-1 5.842747109920e-1 3.987306173284e-1 5.816295423137e-1 3.874564049948e-1 5.002482704331e-1 2.869786296302e-1 5.644519034724e-1 5.304594857469e-2 4.933338362838e-2 6.506813669585e-2 6.433490083242e-2 5.002618617690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017150034017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904567249085e-1 5.105481352021e-1 4.583153482526e-1 7.583947382298e-1 4.604249350606e-1 4.963414669254e-1 1.921702407417e-1 4.864703243243e-1 4.762517368812e-2 3.153547260975e-2 7.194638297259e-3 3.071440466354e-2 4.695843111312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989196250594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798748548917e-1 5.177803690962e-1 4.557002495600e-1 7.509041537408e-1 4.343295139445e-1 4.970308671192e-1 1.811438609069e-1 5.099608231836e-1 4.716235899131e-2 3.081185568515e-2 3.842043695750e-3 3.404706749891e-2 4.660823228021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998266812847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769431079666e-1 5.199074449405e-1 4.432405806248e-1 7.533043935722e-1 4.527528719410e-1 5.037658386979e-1 1.791670127412e-1 5.015894435132e-1 4.663062097759e-2 3.502525809011e-2 3.343149225917e-3 3.415747353879e-2 4.843961701766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008468949841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946365998282e-1 5.101273441004e-1 4.290628222016e-1 7.447434947072e-1 4.732068583703e-1 5.158067640160e-1 1.908456357952e-1 4.840950891526e-1 4.645391909595e-2 3.486006490322e-2 6.924158894043e-3 2.863802793441e-2 4.906817084149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974676816687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913198253511e-1 5.845466950646e-1 4.055051075004e-1 5.695299087470e-1 3.837183716069e-1 5.405598097209e-1 2.990011511155e-1 5.221135593592e-1 4.935733332631e-2 5.739146948588e-2 6.844727648551e-2 5.246325921875e-2 5.072304970484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019772253598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994705902079e-1 5.057401214653e-1 4.622131315562e-1 7.698056157676e-1 4.533255862307e-1 4.988293296736e-1 1.786061860854e-1 4.902861318838e-1 4.829801849429e-2 3.187333900782e-2 4.196666543008e-3 3.036655042663e-2 4.676098625592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019499738304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999397138719e-1 5.055785984857e-1 4.660573369288e-1 7.585166444464e-1 4.614057744891e-1 4.750310923128e-1 1.840650729826e-1 5.070046387434e-1 4.535760814183e-2 2.710098785283e-2 5.279518776559e-3 3.553980480023e-2 4.862294647243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996598094704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914734870398e-1 5.832746970898e-1 3.941931551413e-1 5.936159877836e-1 4.070314160535e-1 5.339836864202e-1 3.042412303818e-1 4.995784377045e-1 5.066662576766e-2 6.324543914155e-2 5.930567131176e-2 5.872800548706e-2 5.726025538171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034559012702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.149059111207e-1 4.989305435053e-1 4.678032275838e-1 7.593969689462e-1 4.798134224603e-1 4.956780559953e-1 1.940095251399e-1 4.637983510212e-1 4.788113344594e-2 2.982917162807e-2 1.078260166107e-2 2.555079293043e-2 4.617930726395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012611206055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947717510924e-1 5.099328694824e-1 4.532108110237e-1 7.539743010095e-1 4.658347582151e-1 5.062675931511e-1 1.856300787768e-1 4.816600342863e-1 4.731780780982e-2 3.303601515481e-2 5.830922985875e-3 2.849010187144e-2 4.665416119558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993032232674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953837705775e-1 5.835524605126e-1 3.879863128220e-1 6.019336306089e-1 3.967060383508e-1 4.975635290409e-1 2.917377272034e-1 5.531900399545e-1 5.863510998429e-2 5.947826279447e-2 5.594924838932e-2 6.047478313215e-2 5.044131930307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979050871536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961331685274e-1 5.843569157557e-1 4.099854165923e-1 5.623231664443e-1 3.934769115512e-1 4.984876499122e-1 2.970608615005e-1 5.573254935395e-1 5.091338633537e-2 4.610343063738e-2 6.978468066979e-2 6.472522295285e-2 4.837456711718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012961029554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908812827190e-1 5.107698373599e-1 4.624281372736e-1 7.473983370183e-1 4.669326541880e-1 4.965316447124e-1 1.982172182735e-1 4.782263475692e-1 4.764557349876e-2 3.059295395119e-2 8.461712871513e-3 2.915597476598e-2 4.571935535239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998630393284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790076836283e-1 5.184463960869e-1 4.487724367835e-1 7.610878936060e-1 4.452862852748e-1 5.054243772824e-1 1.741531316807e-1 5.023745539871e-1 4.798947352117e-2 3.235574146304e-2 2.039352226723e-3 3.477791675105e-2 4.691515099202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999986226114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837608753573e-1 5.157629357709e-1 4.461488379863e-1 7.553423688241e-1 4.517012438265e-1 4.975802949098e-1 1.794332048116e-1 5.048873727152e-1 4.545345514416e-2 3.313202051720e-2 3.361364226818e-3 3.472243787160e-2 4.869981415291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994030242782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792488373676e-1 5.191533096136e-1 4.398421987988e-1 7.481460029354e-1 4.482813038207e-1 5.032336483267e-1 1.808328548315e-1 5.080245179728e-1 4.539169583864e-2 3.289536455306e-2 3.151276471118e-3 3.564820497779e-2 5.018102727477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016914068706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933500926218e-1 5.105580631825e-1 4.533456348775e-1 7.548382611138e-1 4.893873317883e-1 5.020918912559e-1 1.887345832488e-1 4.645606901577e-1 4.670589684063e-2 3.208084408194e-2 8.260015894629e-3 2.671074343894e-2 4.629002020337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010942485138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970522395491e-1 5.083821869385e-1 4.513599305580e-1 7.392585473399e-1 4.718352253822e-1 5.018618834547e-1 1.945393895085e-1 4.839694030759e-1 4.668093175606e-2 3.416209002005e-2 7.329543300689e-3 2.738844805479e-2 4.712266620001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023870072494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985947486043e-1 5.056045276878e-1 4.651624140824e-1 7.746221843628e-1 4.549818291144e-1 4.782253683830e-1 1.778001339626e-1 5.067448091257e-1 4.664384887703e-2 2.654639078758e-2 4.880897669671e-3 3.498993643679e-2 4.907298340032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985110242439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932164127188e-1 5.879957559699e-1 3.848831796550e-1 5.615079507377e-1 4.240772999727e-1 5.442255786532e-1 2.993116017872e-1 5.076774779558e-1 4.702472097275e-2 6.418806720437e-2 6.825865808614e-2 4.986676256167e-2 5.287677616324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973453426156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885728489014e-1 5.895702079330e-1 4.011609875689e-1 5.956872946051e-1 3.643102626215e-1 5.417301785194e-1 2.835949812702e-1 5.294821405994e-1 5.250482704182e-2 5.373191989962e-2 5.402802134460e-2 6.618822059122e-2 5.289153526006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981995475847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999403365302e-1 5.801415887989e-1 4.052451748455e-1 5.829564455310e-1 3.998609133697e-1 5.334121067514e-1 2.956818004249e-1 5.076511204744e-1 4.986346503439e-2 5.690421983460e-2 6.494912182829e-2 5.410067022857e-2 5.128851219542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990962320074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939375942364e-1 5.818012787413e-1 3.971525705787e-1 5.891080210582e-1 4.059640213359e-1 5.325413922041e-1 3.008653738467e-1 5.048760159649e-1 5.047719262955e-2 6.448483549704e-2 5.991282672543e-2 5.478246958593e-2 5.505872766957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032462177315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158412469262e-1 4.969285942205e-1 4.631386590996e-1 7.786367142741e-1 4.619207212848e-1 4.774178705169e-1 1.752706124581e-1 5.030482225615e-1 4.709274747975e-2 2.684747976375e-2 5.946804191093e-3 3.209033205718e-2 4.828217248167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000386497844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765386092979e-1 5.173221152321e-1 4.478381339817e-1 7.546416702463e-1 4.464203599080e-1 4.971320389917e-1 1.827440471641e-1 5.088171915907e-1 4.631807069212e-2 3.390010808240e-2 2.615859742863e-3 3.788037224267e-2 4.821792067126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994482585148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793283330109e-1 5.173377405854e-1 4.564734805662e-1 7.472254193814e-1 4.373917082086e-1 4.949446588245e-1 1.852672876479e-1 5.103317419414e-1 4.700616852056e-2 3.224620361625e-2 4.249540028799e-3 3.582983136463e-2 4.685047145122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012027858761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924043519076e-1 5.102190376436e-1 4.397820843599e-1 7.558918251171e-1 4.706401071140e-1 5.165863957387e-1 1.850163999974e-1 4.778698877222e-1 4.971128629697e-2 3.508775646145e-2 5.329880330747e-3 2.770182280884e-2 4.578702326300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009938752269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964429791930e-1 5.083881841991e-1 4.425876596613e-1 7.589174234784e-1 4.619502406483e-1 5.151290983605e-1 1.805751568608e-1 4.834327790421e-1 4.989636078616e-2 3.368050380218e-2 4.727632697791e-3 2.867839215124e-2 4.553234138779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973946211826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906835175497e-1 5.862497769654e-1 4.020796121458e-1 5.773467314810e-1 3.823692222569e-1 5.377705485714e-1 2.952565348545e-1 5.244530093407e-1 5.078087039104e-2 5.668990483831e-2 6.373010122485e-2 5.541828604661e-2 5.111809615953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995138288158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821197105089e-1 5.154753103583e-1 4.616620624617e-1 7.515741789260e-1 4.473819838541e-1 4.919678672435e-1 1.866392220199e-1 4.935074080784e-1 4.802538615054e-2 3.428297448211e-2 4.789986722491e-3 3.245808115193e-2 4.525411620029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997681594750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829323787060e-1 5.151154003298e-1 4.487673765002e-1 7.586946658208e-1 4.551599995117e-1 4.946624484442e-1 1.812394140674e-1 4.981987594249e-1 4.646142290934e-2 3.186714406411e-2 4.405372458348e-3 3.345657063858e-2 4.672064187434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999992473916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802598522016e-1 5.176451169301e-1 4.490373508057e-1 7.595806857040e-1 4.586380885901e-1 4.982222434468e-1 1.763072372858e-1 4.955988070926e-1 4.632698188272e-2 3.426630938345e-2 2.829337788015e-3 3.352890422951e-2 4.775155857571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996641305573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835334030193e-1 5.164172670413e-1 4.560959510444e-1 7.639191970524e-1 4.447849991786e-1 4.957682569061e-1 1.719780364565e-1 5.003702259786e-1 4.763062141125e-2 3.497728472706e-2 1.984166030561e-3 3.268741310646e-2 4.649448362021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000563873077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830395955279e-1 5.146728093441e-1 4.530864529661e-1 7.662889959917e-1 4.478871746729e-1 4.919388969792e-1 1.755802434995e-1 5.034022496106e-1 4.594107133455e-2 3.427352550177e-2 3.242982787019e-3 3.350480809718e-2 4.770506676492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998190439062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871783195937e-1 5.138124720586e-1 4.518943891790e-1 7.652948787249e-1 4.532035477252e-1 5.034252818157e-1 1.679305181991e-1 4.919278953945e-1 4.841302536160e-2 3.520421432942e-2 2.649557493483e-3 3.219552687116e-2 4.506081231558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000936063863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881318254916e-1 5.129694104428e-1 4.486862012098e-1 7.715515615115e-1 4.564698329243e-1 5.042660683408e-1 1.674460249118e-1 4.887144845653e-1 4.848780577247e-2 3.550683829778e-2 2.011377901482e-3 3.158135321266e-2 4.511327928043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992142346872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803977988620e-1 5.167602909521e-1 4.535114028755e-1 7.477399256864e-1 4.470876843236e-1 5.004311472229e-1 1.879793400426e-1 4.934089175439e-1 4.872260043675e-2 3.527587688411e-2 3.805607504063e-3 3.150704771916e-2 4.551470681888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013432876330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924391712749e-1 5.097990842336e-1 4.805559033228e-1 7.411039712382e-1 4.408212907491e-1 4.645117468189e-1 2.000061637970e-1 5.221233859545e-1 4.550749351142e-2 2.476079583469e-2 8.194099912695e-3 3.557442822921e-2 4.803534145297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999690151425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796368321527e-1 5.173774971002e-1 4.469894240874e-1 7.608942352569e-1 4.480758891939e-1 5.009332382328e-1 1.757541307718e-1 5.038957645132e-1 4.713144737507e-2 3.335521068619e-2 2.531629232911e-3 3.566106655159e-2 4.745378627008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993375581263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817231846182e-1 5.179537781483e-1 4.500593587382e-1 7.464629931447e-1 4.498435487405e-1 4.971662466886e-1 1.833932410377e-1 5.029668334259e-1 4.683101109651e-2 3.267368140358e-2 4.472777173953e-3 3.263076187172e-2 4.719816517567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014934699307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989817470946e-1 5.054478635490e-1 4.938356055880e-1 7.365366403076e-1 4.482221107615e-1 4.527262856246e-1 2.035548581934e-1 5.140938575172e-1 4.503769560269e-2 2.470604691515e-2 9.820701189812e-3 3.479976031734e-2 4.717152664650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995022563851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771421987411e-1 5.185420457226e-1 4.485349699291e-1 7.432205819880e-1 4.420808255242e-1 5.054100290937e-1 1.908538004898e-1 5.022467215744e-1 4.849516364068e-2 3.549991366665e-2 4.417322098229e-3 3.267713211951e-2 4.590185926351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991295310533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764216007558e-1 5.213309534101e-1 4.401237409557e-1 7.495422587911e-1 4.418630705708e-1 5.064675409388e-1 1.781410489101e-1 5.122718009841e-1 4.770951472558e-2 3.279903718238e-2 2.610697269487e-3 3.388233490789e-2 4.813171113153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998368534804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746731868925e-1 5.206161175961e-1 4.494001589595e-1 7.503350771434e-1 4.367886255928e-1 5.015881809842e-1 1.799690997336e-1 5.156594826154e-1 4.724329931672e-2 3.244833631161e-2 2.551192407543e-3 3.887829571962e-2 4.821748153100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025167918858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.053373212126e-1 5.005648509006e-1 4.805013838157e-1 7.694820135444e-1 4.522768301289e-1 4.638209028670e-1 1.827618237585e-1 5.081411011178e-1 4.571813151888e-2 2.609018871435e-2 7.470395086317e-3 3.536336562298e-2 4.763961056985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996579229588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800779142032e-1 5.177054215543e-1 4.499207273153e-1 7.584022381252e-1 4.475055491341e-1 4.993366392713e-1 1.787631224871e-1 5.018663295470e-1 4.678455740826e-2 3.393597007504e-2 2.736497001024e-3 3.224415496779e-2 4.730010849834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995516974071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824411155888e-1 5.165389720178e-1 4.471106568778e-1 7.578312718982e-1 4.484692651797e-1 5.029873689875e-1 1.774424579470e-1 5.002858548684e-1 4.765452038859e-2 3.357895548995e-2 3.263366286005e-3 3.137326949383e-2 4.653989904772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002956762804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838253741696e-1 5.151036391807e-1 4.542004845913e-1 7.515664889900e-1 4.468160348530e-1 4.998735458164e-1 1.796618115848e-1 5.035229593897e-1 4.817738977731e-2 3.312999025244e-2 3.706355658586e-3 3.682913140833e-2 4.654355713222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021880122937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031837212548e-1 5.034349953140e-1 4.911165895256e-1 7.531913545684e-1 4.540406693702e-1 4.552345645782e-1 1.926296757676e-1 5.084136112930e-1 4.487816760650e-2 2.443483894874e-2 8.836856422717e-3 3.512250848645e-2 4.736256980126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995073204457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813741786708e-1 5.165856959377e-1 4.514485776938e-1 7.538395577491e-1 4.465205888019e-1 5.022704603918e-1 1.800770622658e-1 4.984668745443e-1 4.822265927229e-2 3.482703279536e-2 3.290643704232e-3 3.200248702448e-2 4.614738560520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995368249278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839858776265e-1 5.164136426381e-1 4.504472950030e-1 7.646328035431e-1 4.532357020324e-1 4.969848518571e-1 1.694564820544e-1 4.990010160937e-1 4.671129380783e-2 3.269623509356e-2 2.134111008678e-3 3.229651371893e-2 4.737242480057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993356346983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799464214553e-1 5.181717422521e-1 4.524263708815e-1 7.527998130931e-1 4.496852160898e-1 4.938608077442e-1 1.809357869796e-1 5.018446770208e-1 4.721593472652e-2 3.211168339768e-2 4.054516180927e-3 3.372973621302e-2 4.657364094855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995662931822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807666526728e-1 5.164858905303e-1 4.672323662132e-1 7.466321058522e-1 4.471192546035e-1 4.845799640240e-1 1.911064697131e-1 4.957331042040e-1 4.761557778388e-2 3.363492231104e-2 6.224239697552e-3 3.330668360317e-2 4.522570061317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011789173460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939941695618e-1 5.090165544662e-1 4.792288683218e-1 7.523039616500e-1 4.509814585904e-1 4.625844791993e-1 1.911184744445e-1 5.120975489312e-1 4.494294431917e-2 2.568733616414e-2 7.856916742976e-3 3.406352149667e-2 4.791293957158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995859917492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823421021576e-1 5.165506477365e-1 4.474154011631e-1 7.517426966609e-1 4.539761402408e-1 5.039054128922e-1 1.801539214551e-1 4.952352078712e-1 4.766663705336e-2 3.435986551708e-2 3.741370375894e-3 3.292542264235e-2 4.584509172610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997468747418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812540999458e-1 5.170726203545e-1 4.474085529132e-1 7.683680802599e-1 4.512074477983e-1 5.031578071431e-1 1.701648705661e-1 4.967821344673e-1 4.839630887852e-2 3.366119318057e-2 2.072162123602e-3 3.169855985361e-2 4.622490993341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001570107337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777533457719e-1 5.188067046452e-1 4.566758382591e-1 7.549026318384e-1 4.500950752642e-1 4.896653507499e-1 1.840052331068e-1 5.026647079449e-1 4.587565138874e-2 3.509278515576e-2 4.180750843035e-3 3.406231344711e-2 4.778971892139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003403504423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846251969780e-1 5.145913917479e-1 4.520239752188e-1 7.576207508455e-1 4.546854858319e-1 4.929159546607e-1 1.785960641888e-1 5.015525838815e-1 4.620326129014e-2 3.298264794517e-2 3.696369988897e-3 3.632295573836e-2 4.758686610720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994777790332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778604205320e-1 5.186161798052e-1 4.445851074409e-1 7.512066708884e-1 4.399519976015e-1 5.078648407587e-1 1.810752968766e-1 5.062574737939e-1 4.833163855095e-2 3.428757195969e-2 2.890048923458e-3 3.525887307238e-2 4.659167012819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017704740115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968717112977e-1 5.077764880162e-1 4.395995190407e-1 7.606262280464e-1 4.722941762207e-1 5.128714519634e-1 1.854499592110e-1 4.798534961628e-1 4.828749227142e-2 3.436854437288e-2 5.487655910381e-3 2.699461393389e-2 4.722340366771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985082089917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882755651691e-1 5.876410136886e-1 3.861985072292e-1 5.842878955339e-1 3.901764892201e-1 5.497276130517e-1 2.949984299041e-1 5.203955958080e-1 5.173939846991e-2 6.017200814922e-2 6.090330452663e-2 5.668402919741e-2 5.388223996936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017822504765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949169221535e-1 5.085109729181e-1 4.866224419211e-1 7.456249985934e-1 4.500856197448e-1 4.595596343725e-1 1.970958713536e-1 5.112216579009e-1 4.510293881170e-2 2.446246925261e-2 8.498749202238e-3 3.850589319632e-2 4.761433534430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013781959748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903158744582e-1 5.131865163069e-1 4.713860314516e-1 7.659541248965e-1 4.344183886118e-1 4.747909412126e-1 1.720313222202e-1 5.262936173463e-1 4.694133898371e-2 2.598888425786e-2 4.055380807588e-3 3.880466154794e-2 4.961487764702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978639432657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935451349849e-1 5.864202940159e-1 3.808190286354e-1 5.782475741651e-1 3.961357639075e-1 5.494387663785e-1 2.931763340956e-1 5.206229921910e-1 5.023043355461e-2 6.073169279203e-2 6.430985939591e-2 5.186666785401e-2 5.309489068660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016320872351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963424709568e-1 5.072090599271e-1 4.445156843040e-1 7.564002201467e-1 4.799889669704e-1 5.075682589224e-1 1.914002362507e-1 4.724058704550e-1 4.681484910134e-2 3.398873730967e-2 7.004332698938e-3 2.589825465387e-2 4.678393065428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012183738806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923483771891e-1 5.091242001622e-1 4.625280245724e-1 7.597016558084e-1 4.589966534248e-1 4.963478455097e-1 1.878488940853e-1 4.839243894416e-1 4.839055606416e-2 3.093790302109e-2 7.641903999837e-3 2.880333083932e-2 4.559000468811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995127323720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781619244130e-1 5.190358399481e-1 4.407960299801e-1 7.523701009476e-1 4.533254611028e-1 5.032544456380e-1 1.777189320964e-1 5.053517412396e-1 4.600877574849e-2 3.314220981994e-2 2.901885878330e-3 3.402975579327e-2 4.903022111419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995771141452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797715435729e-1 5.175302981269e-1 4.413488311390e-1 7.543900289860e-1 4.591111011653e-1 5.023810880510e-1 1.789804104301e-1 4.988898526463e-1 4.561007568450e-2 3.328762491600e-2 3.842903175108e-3 3.245977172706e-2 4.816761183168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014920066868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004190710188e-1 5.072246632593e-1 4.625538470009e-1 7.519407328929e-1 4.597564676788e-1 5.078756300761e-1 1.837270238364e-1 4.789696003000e-1 4.965650120809e-2 3.511016898509e-2 5.500640176844e-3 2.730269096792e-2 4.488302946717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.037973389013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.129572459676e-1 5.029262578951e-1 4.774621560937e-1 7.584914526631e-1 4.974129673857e-1 4.900279781963e-1 1.871476203753e-1 4.510079486252e-1 4.828409970607e-2 2.889400455705e-2 1.302449916339e-2 2.463159502805e-2 4.570556335637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974430788508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966215913963e-1 5.873133314724e-1 4.170633818961e-1 5.504298952901e-1 3.962477673502e-1 5.066473268679e-1 2.888194089246e-1 5.555106461210e-1 4.997539776373e-2 4.315388456072e-2 7.099739028172e-2 6.386720851743e-2 4.778355806565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997294357389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970055257053e-1 5.834030942642e-1 3.771653196192e-1 6.066764725058e-1 4.050588590268e-1 5.112475299098e-1 2.887670109874e-1 5.422977382705e-1 6.085610099875e-2 6.587061077559e-2 5.081739027627e-2 5.815134920760e-2 4.997735584181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023785966526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021020181763e-1 5.055546494587e-1 4.610950975948e-1 7.596106829920e-1 4.547234329245e-1 5.058145385026e-1 1.782746288403e-1 4.916981282034e-1 4.961647930767e-2 3.444249656030e-2 3.437965325282e-3 3.004002857723e-2 4.737582006259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989834836311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003490661083e-1 5.799807539453e-1 4.067214253895e-1 5.958893521499e-1 3.784820696666e-1 5.330966824719e-1 2.956231116023e-1 5.213041873389e-1 5.264672835594e-2 5.496973756786e-2 5.721372079503e-2 5.977600943541e-2 5.378199148438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980598277807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897990696211e-1 5.872932278866e-1 3.847536539815e-1 5.535969693837e-1 4.235512755491e-1 5.420709791083e-1 3.071178147095e-1 5.071263016528e-1 4.665603097089e-2 6.468285125851e-2 6.903639509333e-2 5.128427255021e-2 5.362943604113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020399875367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017036565326e-1 5.047356526891e-1 4.645225171768e-1 7.678408468742e-1 4.533562653160e-1 4.781260392810e-1 1.786069064137e-1 5.090359769583e-1 4.634639211003e-2 2.687168773827e-2 5.204932021703e-3 3.517135726277e-2 4.887764499245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994779851210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788225885542e-1 5.173089434058e-1 4.576298128631e-1 7.528331167759e-1 4.424034490054e-1 4.937184171109e-1 1.813448343919e-1 5.058936760776e-1 4.753572980454e-2 3.059565946111e-2 3.758122577244e-3 3.643590556702e-2 4.649959561556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978023063303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892100736953e-1 5.894303863071e-1 3.879065741187e-1 5.575835135493e-1 4.193099988858e-1 5.465734419514e-1 2.939014340160e-1 5.157080851075e-1 4.691459413456e-2 6.064782773061e-2 6.856970334759e-2 4.951506178469e-2 5.275236867434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998553848670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030555606070e-1 5.787743061264e-1 3.996943290764e-1 6.009463526014e-1 3.965297819605e-1 5.329202473652e-1 2.926245849646e-1 5.121936625707e-1 5.194955491145e-2 5.836070989423e-2 5.670323764289e-2 5.924297424018e-2 5.555854670907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018973224526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019080184811e-1 5.036922694108e-1 4.917709559590e-1 7.548587587459e-1 4.504044980599e-1 4.518632850451e-1 1.905299647575e-1 5.133874751008e-1 4.523521053116e-2 2.476066464801e-2 7.536598036489e-3 3.538290062961e-2 4.764262512048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995218008541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856219970638e-1 5.153442962219e-1 4.523731075403e-1 7.531561128849e-1 4.496575111660e-1 4.942556429643e-1 1.789341592761e-1 5.032448952836e-1 4.669859611760e-2 3.167034112062e-2 3.800041713984e-3 3.354303118994e-2 4.691827599845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973031399539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848548429361e-1 5.925553013041e-1 4.015450835706e-1 5.571886133593e-1 3.940239190787e-1 5.407436765263e-1 2.972828189936e-1 5.268583657120e-1 4.827269685713e-2 5.733465254208e-2 6.809498635299e-2 5.314751992653e-2 5.112892237979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027809215275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022139234909e-1 5.083692071024e-1 4.355293178828e-1 7.705810776207e-1 5.074679090424e-1 5.188687396047e-1 1.745576284513e-1 4.503001551574e-1 4.889520682451e-2 3.206468148299e-2 9.567308849822e-3 2.318797126077e-2 4.620608850465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995399364378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778718133846e-1 5.177970541714e-1 4.553945034377e-1 7.450017371973e-1 4.396285770081e-1 5.070369525887e-1 1.869179768951e-1 4.990328431999e-1 4.991812234412e-2 3.599503157826e-2 3.111121973644e-3 3.240808635771e-2 4.528554424122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989613438644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790569887243e-1 5.182920052500e-1 4.482792085163e-1 7.523453105331e-1 4.444306239617e-1 5.027092175386e-1 1.771355478998e-1 5.041744048172e-1 4.750641167887e-2 3.303146181974e-2 3.140797388945e-3 3.311055928710e-2 4.640090122797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034940372078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189105672602e-1 4.967230763661e-1 4.779414468302e-1 7.456808741969e-1 4.854145424632e-1 4.832715507661e-1 2.042980487214e-1 4.633221134401e-1 4.774362463720e-2 2.565610998951e-2 1.387094595924e-2 2.778743552801e-2 4.432003591978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984031463813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827297370253e-1 5.886827346202e-1 3.895371563322e-1 5.860725491877e-1 3.928916029776e-1 5.372782279200e-1 3.023965721013e-1 5.156451324374e-1 5.075500611819e-2 6.269604773017e-2 5.815636247286e-2 5.956535982552e-2 5.762497506507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022378177594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046501099873e-1 5.034014315847e-1 4.723323636623e-1 7.615434070516e-1 4.584434689313e-1 4.699911744636e-1 1.839487597105e-1 5.059095916637e-1 4.590238093271e-2 2.673270282860e-2 5.761961278110e-3 3.510335293432e-2 4.865747256526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017123092065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982682391079e-1 5.055767307438e-1 4.680920676649e-1 7.514390642065e-1 4.495534706782e-1 4.910269443972e-1 1.960885295924e-1 4.948510613260e-1 4.780455539320e-2 3.030017712253e-2 6.911244684320e-3 3.152524180090e-2 4.568576534756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011344660159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931811714733e-1 5.087920022142e-1 4.617406789905e-1 7.515826458834e-1 4.470108182867e-1 4.924038846200e-1 1.973987883768e-1 4.957408578972e-1 4.790344316683e-2 3.024211393662e-2 7.809254977712e-3 3.147542502246e-2 4.606357531354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994457914803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999398970860e-1 5.783287852100e-1 4.067834732557e-1 5.842656455199e-1 4.019820967676e-1 4.688563750336e-1 3.026238575497e-1 5.635508135043e-1 5.335859937996e-2 4.904452245952e-2 6.727457478571e-2 6.673538312189e-2 5.171389112980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995586398623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.077133739385e-1 5.752709454654e-1 4.005710362505e-1 6.029855488225e-1 4.090172617585e-1 4.677036296225e-1 2.951999971686e-1 5.530716702456e-1 5.563247294091e-2 5.358014433053e-2 6.056371387913e-2 6.315688160399e-2 5.111972259627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008756372620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929277730300e-1 5.090442724619e-1 4.594185776325e-1 7.514678454270e-1 4.440055603013e-1 4.962050605568e-1 1.958757623000e-1 4.955523602456e-1 4.842265903244e-2 3.216217286324e-2 6.489259399909e-3 3.134223343465e-2 4.584283593484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013806974352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890957794914e-1 5.130070408699e-1 4.665197916440e-1 7.541297617799e-1 4.445143452604e-1 4.796535544551e-1 1.848158178869e-1 5.198497416690e-1 4.601102650720e-2 2.613375746564e-2 5.465553811100e-3 3.565797639043e-2 4.895282712062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998818650186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772521926192e-1 5.195613357226e-1 4.326158310807e-1 7.568216553574e-1 4.501078052140e-1 5.104651922827e-1 1.793366012462e-1 5.052487865124e-1 4.713051522425e-2 3.401492550343e-2 2.914542362327e-3 3.489367556226e-2 4.845559149850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995397191454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762457558044e-1 5.202538886893e-1 4.473537245978e-1 7.534528256270e-1 4.448938529402e-1 4.987211632724e-1 1.805091574959e-1 5.069649855403e-1 4.657698362838e-2 3.370020497983e-2 3.486386843479e-3 3.476475833459e-2 4.847350370050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017371338031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959758020488e-1 5.074708753017e-1 4.651059758153e-1 7.616907950712e-1 4.464378563091e-1 4.803299308295e-1 1.829237406750e-1 5.156609000858e-1 4.602741340101e-2 2.679929592953e-2 5.204364941606e-3 3.495704814463e-2 4.878733947818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994749894876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768841019575e-1 5.200442782018e-1 4.466807456074e-1 7.529709633010e-1 4.440755871653e-1 5.074920272386e-1 1.775212633979e-1 5.041916532524e-1 4.826337686841e-2 3.413246610554e-2 2.428966726998e-3 3.324995546513e-2 4.681450958820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993437261090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762681485982e-1 5.195627955661e-1 4.461859260833e-1 7.517298532551e-1 4.392898070850e-1 5.035511069819e-1 1.800334969521e-1 5.119299192360e-1 4.754070724802e-2 3.332628838061e-2 2.865688954530e-3 3.370770724047e-2 4.744581550871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997948518519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780923905822e-1 5.178435274089e-1 4.487270011450e-1 7.609872003790e-1 4.439975333174e-1 5.016182083541e-1 1.758750227176e-1 5.061852435370e-1 4.699402052350e-2 3.313761953073e-2 2.370890363358e-3 3.471704882612e-2 4.740281183441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997491594023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819835076737e-1 5.167755860925e-1 4.456751262270e-1 7.628519474682e-1 4.435969532147e-1 5.055085561272e-1 1.704931899759e-1 5.072822853101e-1 4.679871566812e-2 3.263776839558e-2 1.688427148714e-3 3.434129682418e-2 4.785823389697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020665787035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999239898093e-1 5.052985101956e-1 4.678839268817e-1 7.623289421972e-1 4.584620496524e-1 5.003875027324e-1 1.808718157169e-1 4.815442450052e-1 4.959759272045e-2 3.472950745306e-2 5.567732027423e-3 2.858056440358e-2 4.548940823977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993638364822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775962506415e-1 5.180762819006e-1 4.360731072376e-1 7.527469601784e-1 4.553231801476e-1 5.117831565986e-1 1.811728679503e-1 4.964036969405e-1 4.704375367110e-2 3.580106684552e-2 3.218160963364e-3 3.119752698062e-2 4.720235476601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017148927209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998679743492e-1 5.053837495512e-1 4.544480015147e-1 7.490454299642e-1 4.820777854137e-1 5.061976614387e-1 1.925290641211e-1 4.664276690755e-1 4.748205780119e-2 3.306047517534e-2 7.496259892739e-3 2.740147816073e-2 4.573132075033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996502328424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017936279369e-1 5.797306694529e-1 3.902466756536e-1 6.107911237265e-1 3.948366117352e-1 5.077918322146e-1 2.907689793030e-1 5.395147869764e-1 6.057388291157e-2 6.498108606373e-2 5.185057017747e-2 5.339710428808e-2 5.022537798399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015468686971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947838050143e-1 5.100277918107e-1 4.650343539507e-1 7.493455964034e-1 4.673824347839e-1 4.993068954211e-1 1.883046187990e-1 4.792968904084e-1 4.787492274575e-2 3.375415811464e-2 7.024221806738e-3 2.705474291378e-2 4.627825479862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983656255577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953680411399e-1 5.833811427062e-1 4.114222195152e-1 5.742201284404e-1 3.989078617481e-1 5.023306597911e-1 2.923844590307e-1 5.465437733682e-1 5.386382659850e-2 5.244530789560e-2 6.364024103025e-2 6.240033856750e-2 4.674825574485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995506348270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.060773386175e-1 5.777283496521e-1 4.122629182728e-1 5.932294983118e-1 3.969086970173e-1 5.027439712682e-1 2.911630749373e-1 5.372699710721e-1 5.617090445855e-2 5.785195305087e-2 5.953794216464e-2 5.668887218474e-2 4.787285726228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017697298585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008611446625e-1 5.040862037432e-1 4.608742082062e-1 7.491124614731e-1 4.863137363051e-1 4.992625412175e-1 1.950065584354e-1 4.617846708250e-1 4.699680010104e-2 3.204391558700e-2 8.685451105798e-3 2.743752428518e-2 4.523208263784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993971325120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832123143061e-1 5.163968560021e-1 4.509771078823e-1 7.578212266035e-1 4.452174391023e-1 5.001919758005e-1 1.742816017840e-1 5.053845536946e-1 4.713901907192e-2 3.129755439827e-2 2.760284237154e-3 3.224281468986e-2 4.704857754731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993100115460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793015984853e-1 5.178976243184e-1 4.381659446755e-1 7.520912653043e-1 4.513829985798e-1 5.064915342993e-1 1.813114057322e-1 5.029180219771e-1 4.603842407480e-2 3.294412126223e-2 3.294452225518e-3 3.273315646696e-2 4.852956805885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994700297722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816923018172e-1 5.175353129445e-1 4.416186578801e-1 7.523504397989e-1 4.556715385916e-1 5.035677744657e-1 1.781256281331e-1 5.004755836799e-1 4.573787795350e-2 3.329385243246e-2 3.429786574760e-3 3.256577622432e-2 4.863576722639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994413191165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799923272013e-1 5.176821062632e-1 4.495360747386e-1 7.554312991846e-1 4.437618393879e-1 5.054353848073e-1 1.766771420732e-1 5.016244743816e-1 4.808340486315e-2 3.365105979001e-2 2.743973524880e-3 3.324051171284e-2 4.655359323647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994213334141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835396630326e-1 5.160051150505e-1 4.503339695724e-1 7.608582669264e-1 4.458967243988e-1 4.971452007264e-1 1.726120679085e-1 5.066045071129e-1 4.648324854174e-2 3.204729041161e-2 2.359922741623e-3 3.263884821836e-2 4.768850949947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995491008149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816762438038e-1 5.170372149509e-1 4.453326502092e-1 7.604931048298e-1 4.492920648302e-1 5.061061675495e-1 1.721293191671e-1 5.025302953939e-1 4.745380083520e-2 3.232658996511e-2 1.794159530010e-3 3.213935269616e-2 4.718004438768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995091966655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810493066209e-1 5.167127951096e-1 4.497708443171e-1 7.583035751885e-1 4.475484544913e-1 5.014280238298e-1 1.765079114324e-1 5.006116279653e-1 4.764539314356e-2 3.283710208819e-2 2.462752247964e-3 3.360827428838e-2 4.660590593178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019006948469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985579223823e-1 5.075464031758e-1 4.798206054482e-1 7.570569625810e-1 4.514207397204e-1 4.660686459542e-1 1.838998829742e-1 5.127141478132e-1 4.536592023429e-2 2.530070630942e-2 5.759370267766e-3 3.654195328993e-2 4.895368831796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997000894628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787161265928e-1 5.184017610279e-1 4.447955267023e-1 7.545406388287e-1 4.483684878408e-1 5.060911387977e-1 1.786075620364e-1 5.028652819858e-1 4.808941199535e-2 3.350164486924e-2 2.712669132662e-3 3.371528148547e-2 4.659536333267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995486502405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813664219570e-1 5.168497153484e-1 4.493380441677e-1 7.582949667155e-1 4.431201166821e-1 5.030606918587e-1 1.757939644754e-1 5.037437849109e-1 4.807434013318e-2 3.375469342135e-2 2.468014768230e-3 3.304795365956e-2 4.657379430710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019450781742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997400280782e-1 5.066360192165e-1 4.520777517919e-1 7.584782630192e-1 4.823788777955e-1 5.009677645432e-1 1.843348542603e-1 4.734959489956e-1 4.725867100085e-2 3.358332513489e-2 6.022499400077e-3 2.762279310684e-2 4.685398539900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993807905565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989906498072e-1 5.831755760272e-1 3.909279565252e-1 5.886204485478e-1 4.098062293671e-1 5.377566296777e-1 2.911332309216e-1 5.100830787900e-1 4.934835688432e-2 6.289701775325e-2 5.988974892560e-2 5.619077254537e-2 5.498820979308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996535656957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756818092161e-1 5.197099632043e-1 4.500346890913e-1 7.572349487338e-1 4.438207614242e-1 4.982557297833e-1 1.803793791163e-1 5.052686531750e-1 4.748756940428e-2 3.379429126357e-2 2.549863480693e-3 3.518798124767e-2 4.713001781706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008599111337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878550645737e-1 5.143343315524e-1 4.715038633763e-1 7.554525172378e-1 4.416546880387e-1 4.702495190508e-1 1.832036028194e-1 5.225341151287e-1 4.586731484141e-2 2.546277231956e-2 5.791025594489e-3 3.550670895948e-2 4.918358784407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973829540385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940099697143e-1 5.874393548706e-1 3.970732507137e-1 5.783435428917e-1 3.851042492639e-1 5.451448873492e-1 2.826885348946e-1 5.263914383919e-1 5.038904060067e-2 5.612108290710e-2 6.221795840947e-2 5.752041285942e-2 5.138581751865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036420371887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163610588434e-1 4.973068519477e-1 4.741960328965e-1 7.695711971594e-1 4.710149720994e-1 4.705694631326e-1 1.823799877714e-1 4.948641250687e-1 4.627578807509e-2 2.681163655394e-2 9.341587940774e-3 2.941292496041e-2 4.831474543752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021014239535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961470470972e-1 5.087275640441e-1 4.492332887402e-1 7.690740745381e-1 4.693584004139e-1 4.988515404077e-1 1.752751865962e-1 4.890285519241e-1 4.717671210701e-2 3.610411687163e-2 5.152899543912e-3 2.902325844168e-2 4.786159880972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006418961407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827255093965e-1 5.141098884035e-1 4.442173829780e-1 7.745059289411e-1 4.536464528210e-1 4.995631368438e-1 1.721743211976e-1 4.995492944636e-1 4.662085789292e-2 3.430913782158e-2 1.665805336579e-3 3.560778722079e-2 4.772345808975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999701336073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797340898213e-1 5.165855833590e-1 4.474782922577e-1 7.528100656842e-1 4.552565299972e-1 4.982091975838e-1 1.830061192536e-1 4.987142351783e-1 4.664680391618e-2 3.516457846485e-2 3.166283997365e-3 3.555170372511e-2 4.737785283478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992735258356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773348103042e-1 5.199134942275e-1 4.462073737625e-1 7.508836032341e-1 4.438238423200e-1 5.085962699902e-1 1.795295243193e-1 5.005061903276e-1 4.924244483188e-2 3.384428282406e-2 2.539312537759e-3 3.418629362476e-2 4.612781605217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985192807661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896323116855e-1 5.862708570733e-1 3.847570250672e-1 5.926737736781e-1 3.913106557963e-1 5.469873969013e-1 2.896491499932e-1 5.211438220741e-1 5.062217818188e-2 6.189437068374e-2 5.840998950921e-2 5.652884748980e-2 5.531242952740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982039864673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957510089521e-1 5.854043958867e-1 3.942604959366e-1 5.790652227788e-1 3.937520714980e-1 5.440470098823e-1 2.894046534581e-1 5.202378598232e-1 5.024882949320e-2 5.831298921507e-2 6.488489544153e-2 5.529648494103e-2 5.137394736673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014063886638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938714876830e-1 5.106069479036e-1 4.765418983598e-1 7.606530711440e-1 4.474814189707e-1 4.652886280840e-1 1.821005763024e-1 5.168869932039e-1 4.589330535802e-2 2.499125861374e-2 5.892601376655e-3 3.520811578265e-2 4.864758385526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996725780364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797653704255e-1 5.175407421357e-1 4.481555498854e-1 7.550481999732e-1 4.480412537664e-1 5.031612718940e-1 1.784323364690e-1 5.026735000091e-1 4.781348768570e-2 3.312743449521e-2 2.554935957244e-3 3.376970216236e-2 4.664199550512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997317714761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787785519705e-1 5.186313493004e-1 4.413470307416e-1 7.559218476958e-1 4.431323944859e-1 5.081012300312e-1 1.769006209704e-1 5.104818090117e-1 4.711033280558e-2 3.292483687709e-2 2.061713219357e-3 3.351929801309e-2 4.840669963887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011156747371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911519767696e-1 5.111252780810e-1 4.423980850868e-1 7.524019425096e-1 4.717388454955e-1 5.116428610267e-1 1.854717627204e-1 4.838584507261e-1 4.777042466605e-2 3.316215083028e-2 5.522015384512e-3 2.798009932791e-2 4.693285474640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995002891238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804568743175e-1 5.176255629778e-1 4.506680395871e-1 7.548152436350e-1 4.409140407622e-1 5.057626696817e-1 1.767592062040e-1 5.037953742846e-1 4.830541688437e-2 3.339156268842e-2 2.792665838663e-3 3.327266377214e-2 4.644357060454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994448725071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838626638160e-1 5.165505268610e-1 4.433543396330e-1 7.504180758641e-1 4.572647591426e-1 5.004101636513e-1 1.801226365965e-1 4.994241327592e-1 4.540653709228e-2 3.278685658294e-2 3.995548755054e-3 3.238952995033e-2 4.846295436639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977105817763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948808016111e-1 5.855391008670e-1 4.321585765512e-1 5.483727425470e-1 3.902292112444e-1 4.950038287878e-1 2.977865375983e-1 5.560318011705e-1 5.005464708051e-2 4.371359436029e-2 7.250683869027e-2 6.445163900413e-2 4.637649825003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017990991662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944285797224e-1 5.108660091136e-1 4.663441242005e-1 7.549106605326e-1 4.695788982276e-1 4.958753341663e-1 1.852188797928e-1 4.793654731687e-1 4.737340376013e-2 3.219783590212e-2 7.322763640900e-3 2.779755090198e-2 4.671147853220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998646071340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769559619011e-1 5.196607012529e-1 4.455632952886e-1 7.590566715786e-1 4.448446042759e-1 5.055893624133e-1 1.754893251292e-1 5.071624768333e-1 4.769521636282e-2 3.437548164594e-2 1.979500586885e-3 3.265832011782e-2 4.761515395388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001556598714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808251388460e-1 5.158826896244e-1 4.517572215430e-1 7.606899597617e-1 4.423311366609e-1 5.013393457241e-1 1.799284080767e-1 5.041333944469e-1 4.777192751816e-2 3.441234608608e-2 3.015612694905e-3 3.314780755559e-2 4.632161017615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995446205171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790487127107e-1 5.174930138718e-1 4.415138299334e-1 7.533142774754e-1 4.535254737075e-1 5.072471067391e-1 1.808042372271e-1 4.969974643255e-1 4.740758601467e-2 3.539051112778e-2 3.327926860852e-3 3.253696336237e-2 4.683910181438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019516098692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969883810225e-1 5.067391416545e-1 4.641027271976e-1 7.694793283551e-1 4.510277280145e-1 5.022808524529e-1 1.779669144848e-1 4.877133170725e-1 4.949993938748e-2 3.337827057557e-2 5.635714975956e-3 2.896706003755e-2 4.573672346130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002482032687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823350988705e-1 5.162867006338e-1 4.523542113027e-1 7.625680311481e-1 4.405858581097e-1 5.069694110825e-1 1.724876374807e-1 5.027458287781e-1 4.947264908405e-2 3.671237605131e-2 1.708686149658e-3 3.272656334115e-2 4.552898065453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997616150015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777082482441e-1 5.186515824307e-1 4.488188886926e-1 7.581987361780e-1 4.489795920674e-1 4.992726637401e-1 1.757335428577e-1 5.051612182132e-1 4.673185183928e-2 3.522129092917e-2 2.648486955854e-3 3.282007628031e-2 4.766997158671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015581253055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922755794661e-1 5.109772592330e-1 4.468080284560e-1 7.572181968031e-1 4.788000487271e-1 5.076335078423e-1 1.827881491875e-1 4.775721560359e-1 4.771244663611e-2 3.374036967405e-2 5.834543729036e-3 2.715072806354e-2 4.707023920169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998932003355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809156278160e-1 5.172226795117e-1 4.438932894552e-1 7.619959583808e-1 4.490746627838e-1 5.033264350318e-1 1.743364549905e-1 5.043751355189e-1 4.672470007559e-2 3.356407945542e-2 1.896586865001e-3 3.345384106899e-2 4.815255240151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997890215763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839439011629e-1 5.150493974669e-1 4.442989077505e-1 7.653316937576e-1 4.516023555623e-1 5.022078768993e-1 1.715383687339e-1 5.017759818756e-1 4.674000913274e-2 3.307079564844e-2 2.112571490362e-3 3.286673042435e-2 4.735162585825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998419928220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814829841954e-1 5.165870637107e-1 4.478682295127e-1 7.563863175807e-1 4.437727308601e-1 5.026848436971e-1 1.787887412920e-1 5.072512713299e-1 4.747087326874e-2 3.177206035932e-2 2.814911513012e-3 3.442312422521e-2 4.711677667500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987832304654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934806084984e-1 5.856792490624e-1 3.974689055795e-1 5.945568543264e-1 3.823628200162e-1 5.409230832013e-1 2.879380882504e-1 5.228096348207e-1 5.161749669870e-2 5.856520650378e-2 5.802560062848e-2 6.052873039073e-2 5.387602667707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975669861635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941075321248e-1 5.860792788109e-1 3.784268127201e-1 5.804350706115e-1 4.012571392579e-1 5.519241059669e-1 2.844525124289e-1 5.217246670134e-1 4.839898459999e-2 6.147894650284e-2 6.374966677171e-2 5.069854342961e-2 5.293660139672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015196379917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923727531769e-1 5.098517691686e-1 4.615353526141e-1 7.689027587406e-1 4.496537412684e-1 4.807781739979e-1 1.759016504086e-1 5.154057722723e-1 4.657272751710e-2 2.656275286518e-2 4.131011410504e-3 3.418744840033e-2 4.934046807624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996330079734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767079833734e-1 5.189610549643e-1 4.527071048585e-1 7.526968708426e-1 4.437948262617e-1 4.979500146761e-1 1.801824597579e-1 5.069174056551e-1 4.734570380284e-2 3.476039185201e-2 2.895298570086e-3 3.449827475082e-2 4.691269036879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021409673086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005042356193e-1 5.059492103947e-1 4.614353589720e-1 7.660416283868e-1 4.560999045431e-1 4.800790018936e-1 1.761892046834e-1 5.115649832363e-1 4.622062805736e-2 2.674224120668e-2 3.774279498388e-3 3.687777270057e-2 4.993122389407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016058036728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968468753139e-1 5.083109203180e-1 4.423661113975e-1 7.668017445612e-1 4.675553447747e-1 5.111826021093e-1 1.753762483505e-1 4.854784166666e-1 4.894057563935e-2 3.345396931209e-2 3.438889557526e-3 2.939086507315e-2 4.691547365362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997839135343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794742164440e-1 5.173986168206e-1 4.502223827677e-1 7.619016873187e-1 4.398230275880e-1 5.049709461847e-1 1.756628263809e-1 5.044184986479e-1 4.850241450802e-2 3.435301010378e-2 2.148032260969e-3 3.283496927628e-2 4.612850704174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997870629382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794032818517e-1 5.176226806458e-1 4.405991077150e-1 7.633012052788e-1 4.479439725785e-1 5.052020467698e-1 1.721603069300e-1 5.078399959299e-1 4.679872398853e-2 3.458150631206e-2 1.693514873533e-3 3.263709819166e-2 4.808718831649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985997807406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855435231325e-1 5.867008641685e-1 4.031254721233e-1 5.885583190335e-1 3.833963331529e-1 5.346243749394e-1 2.985938854324e-1 5.201417266465e-1 5.208725526326e-2 5.944864378742e-2 5.883709048109e-2 6.073516082175e-2 5.420515842388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014482845911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974719194908e-1 5.073317253879e-1 4.515090261134e-1 7.559286379868e-1 4.677937935391e-1 5.021930247665e-1 1.832561618731e-1 4.864545623475e-1 4.743193812277e-2 3.291789117585e-2 5.142825143856e-3 2.953069335228e-2 4.752064661131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992637069824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765615070546e-1 5.198438064861e-1 4.413973913491e-1 7.531681279244e-1 4.446727171418e-1 5.090407258607e-1 1.786857023764e-1 5.058616244674e-1 4.804503298785e-2 3.328758980130e-2 2.568978736450e-3 3.271119052233e-2 4.679267511522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992811718230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767240847180e-1 5.186354361245e-1 4.511346206404e-1 7.528980584247e-1 4.356482295263e-1 5.011169245580e-1 1.808053961452e-1 5.125750514025e-1 4.781881954794e-2 3.228289318212e-2 2.829566997839e-3 3.353666336804e-2 4.680597359435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017393915391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963217046917e-1 5.080991199632e-1 4.462993227886e-1 7.508828817478e-1 4.816579799016e-1 5.073058067772e-1 1.904648396445e-1 4.748363267531e-1 4.713572563682e-2 3.377042885440e-2 7.325914285033e-3 2.643872567299e-2 4.685513867434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976807733466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892942150901e-1 5.867609102545e-1 3.823587593286e-1 5.663945826518e-1 4.127771481233e-1 5.479587628523e-1 2.985342179879e-1 5.135377720389e-1 4.807379581029e-2 6.165250375035e-2 6.720561139490e-2 5.068422902640e-2 5.157522515628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015124776350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945644721788e-1 5.094959652202e-1 4.642209734232e-1 7.618101862819e-1 4.457236035454e-1 4.805917844825e-1 1.781245374758e-1 5.186329164684e-1 4.655472637001e-2 2.630178564043e-2 4.728717994513e-3 3.553905484645e-2 4.883605242202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997481787134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800125503932e-1 5.181291675705e-1 4.430517647498e-1 7.561927310794e-1 4.429287971968e-1 5.066985487282e-1 1.791577154640e-1 5.048848289338e-1 4.815780873795e-2 3.330101796296e-2 2.838940862586e-3 3.500831427809e-2 4.711960117710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994249770713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784567178070e-1 5.186311771300e-1 4.446621201023e-1 7.596374205084e-1 4.485409561998e-1 5.067992453839e-1 1.731356237054e-1 5.030051932035e-1 4.748418586356e-2 3.237909800136e-2 1.974088928326e-3 3.246831596919e-2 4.707562791012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999480494906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817526477784e-1 5.165575543712e-1 4.502055121150e-1 7.562378692079e-1 4.475696200277e-1 4.991585996274e-1 1.801305470184e-1 5.043114351483e-1 4.664088554951e-2 3.245680463896e-2 3.225592496887e-3 3.351661093576e-2 4.771681599035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999225199271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835622162526e-1 5.152226251172e-1 4.544610571375e-1 7.550985309791e-1 4.442750087579e-1 4.948263547358e-1 1.803017271638e-1 5.061995062059e-1 4.722133093721e-2 3.227541916647e-2 3.887667633382e-3 3.490402693830e-2 4.698972824548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017840203110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998208080715e-1 5.058330322032e-1 4.886971151809e-1 7.461065599211e-1 4.508221603787e-1 4.553259584651e-1 1.942871025644e-1 5.157738091065e-1 4.480373217414e-2 2.439873716703e-2 8.124338858122e-3 3.605760289052e-2 4.778924612857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992211401640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811095060453e-1 5.176097478574e-1 4.416996252878e-1 7.511073305490e-1 4.493846104087e-1 5.021883428437e-1 1.784937906209e-1 5.060028187848e-1 4.586619198009e-2 3.254295957004e-2 2.898989269408e-3 3.427151613123e-2 4.903597229131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995825552230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814078877244e-1 5.173029471362e-1 4.495860589224e-1 7.614884193764e-1 4.449410022607e-1 5.028519694014e-1 1.717871641123e-1 5.048644035101e-1 4.765572307794e-2 3.202539108710e-2 2.147653498459e-3 3.284775535557e-2 4.691917676717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997664061920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822826032058e-1 5.156540654063e-1 4.538982638133e-1 7.562034733487e-1 4.485263505985e-1 4.974801103693e-1 1.795603290268e-1 5.006509557891e-1 4.754127076052e-2 3.164502757829e-2 3.710496376398e-3 3.429529548677e-2 4.621582016044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997283757195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825155983839e-1 5.161543085574e-1 4.478700171590e-1 7.560404324519e-1 4.471408738687e-1 5.005010920087e-1 1.790721986357e-1 5.058665302079e-1 4.688205535896e-2 3.109721561419e-2 3.683569072267e-3 3.324762400488e-2 4.721224187172e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998533463665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215623564910e0 4.002155075631e-1 1.176544323534e0 1.139072457510e0 1.874259422533e0 1.402056674550e-1 7.552035330452e-2 -7.051592030699e-2 5.232048583710e-3 1.667352935113e-2 1.254342232994e-2 9.562673049742e-3 3.596413846187e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992640542821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214934895974e0 4.001830518624e-1 1.692073081521e0 1.131800603217e0 1.354535552580e0 -1.367667174418e-2 7.463265242462e-2 9.052263629112e-2 4.083777471606e-3 1.123180522164e-2 1.265992823161e-2 1.475189568820e-2 4.907334081215e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980968740523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197252616086e0 4.107872268211e-1 1.696134086970e0 1.128229527791e0 1.339470999239e0 -1.136306609142e-2 7.602336035790e-2 9.671576178603e-2 3.888451405360e-3 1.140454036935e-2 1.283436112912e-2 1.502394600179e-2 4.566928658108e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992997550492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207797078989e0 4.044223400362e-1 1.163630356475e0 1.143272929368e0 1.873495513777e0 1.447748136509e-1 7.621639359557e-2 -6.846755743120e-2 5.058854492440e-3 1.722417031836e-2 1.243501901155e-2 9.736807015878e-3 3.400831193972e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995738577031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226336986634e0 3.944857889640e-1 1.695160354590e0 1.137937887362e0 1.346953224120e0 -1.478791234376e-2 7.462032420281e-2 8.801243091908e-2 4.000930001977e-3 1.106785451682e-2 1.252748165936e-2 1.467396182062e-2 4.749264585250e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987081515144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205585275044e0 4.053426835650e-1 1.689186187134e0 1.128603339279e0 1.348473311563e0 -1.026528081398e-2 7.674397555995e-2 9.536166963996e-2 4.212642110385e-3 1.127936883608e-2 1.290113896562e-2 1.479979509345e-2 4.857409167419e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996655891955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230011182753e0 3.930288863567e-1 1.171262983623e0 1.143836194225e0 1.866618838941e0 1.390124717267e-1 7.338083036945e-2 -6.734433114826e-2 5.081969001404e-3 1.618161725041e-2 1.270550900533e-2 9.048205313539e-3 3.831534538255e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992289940889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216808376535e0 4.016090225586e-1 1.661016347090e0 1.124824006501e0 1.390583166003e0 -5.273764475527e-3 7.647284435976e-2 7.837758885307e-2 3.765931058647e-3 1.145008842013e-2 1.245588709919e-2 1.541232219996e-2 4.788124687129e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947956290024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.154421815978e0 4.340272131466e-1 1.113610215859e0 1.115646261462e0 1.838901191386e0 1.944434859444e-1 8.807184251747e-2 -4.324018685495e-2 5.379373961696e-3 1.749020670321e-2 1.536694711103e-2 9.555903021864e-3 4.282019787820e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984057371862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203694032279e0 4.081362245963e-1 1.668681135968e0 1.127504478041e0 1.364124630666e0 -4.655570858655e-3 7.931679682091e-2 8.880387532292e-2 3.988330255566e-3 1.143465526736e-2 1.253890436646e-2 1.556421073628e-2 4.925668401424e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984127452736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209536528075e0 4.049742146491e-1 1.679434045213e0 1.120126008240e0 1.371915027814e0 -8.515660121637e-3 7.585111228633e-2 8.353483057016e-2 3.800635961021e-3 1.136920461313e-2 1.251969737780e-2 1.507013230354e-2 4.511675753301e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980962871572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199279976196e0 4.096453692096e-1 1.708286487025e0 1.115268024468e0 1.332238964152e0 -1.268232041259e-2 7.833119579090e-2 1.021478100575e-1 4.117239684293e-3 1.125364018222e-2 1.312231080649e-2 1.508435042234e-2 4.869823989948e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969084472548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185774987174e0 4.182103566337e-1 1.674319867289e0 1.118118714302e0 1.343663597275e0 -3.001535619573e-3 8.008576474703e-2 1.032358925818e-1 4.068619461247e-3 1.161879231028e-2 1.308676003533e-2 1.521793257502e-2 4.684723783067e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964363251397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174354177308e0 4.237249360866e-1 1.676264695241e0 1.112759833604e0 1.337019385958e0 2.703020940081e-4 8.145661357251e-2 1.093098660099e-1 4.058744466700e-3 1.154491628278e-2 1.366722788573e-2 1.517035288202e-2 4.762200005726e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004375963604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237569737250e0 3.885586611211e-1 1.693845760036e0 1.150907163608e0 1.356476984023e0 -1.796404142986e-2 6.995386440753e-2 7.878777263853e-2 3.933525009181e-3 1.093972923820e-2 1.215356443105e-2 1.438081861102e-2 4.832424660487e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979362247659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201561814187e0 4.081912063241e-1 1.155400243855e0 1.127105624225e0 1.853249739617e0 1.596679097997e-1 8.011163920268e-2 -5.501072338057e-2 5.310935758361e-3 1.683390324807e-2 1.360717096964e-2 9.200886825065e-3 4.131897027713e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983702583844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207788888813e0 4.048639515660e-1 1.168959933171e0 1.130243874583e0 1.854006042171e0 1.536423129627e-1 7.652731822108e-2 -6.061559313144e-2 5.272291989955e-3 1.648113432589e-2 1.329728185249e-2 9.247868980092e-3 3.987278339088e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967163245528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178595121493e0 4.210116117264e-1 1.670467358199e0 1.127386619269e0 1.330806194686e0 1.494740733454e-3 7.951847616147e-2 1.085796979877e-1 4.244998196060e-3 1.155007830995e-2 1.360433875523e-2 1.507551635923e-2 4.828493651366e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.241729705499e-2" y3="-1.394874940310e-2" z3="2.676921375892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188692324290e0" y3="6.948085993014e-1" z3="-9.714371865246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152610831568e0" y3="2.141911390112e0" z3="-3.499550478057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.293661134414e-2" y3="2.891852792717e0" z3="5.483378538446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514856024984e0" y3="-3.357075962907e-3" z3="6.715911906265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270196644347e0" y3="6.827297414463e-1" z3="-2.304330669695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277149698200e0" y3="2.195750448810e0" z3="-1.539088056686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517388370950e0" y3="2.870327031551e0" z3="1.563787222837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951268463804e0" y3="1.761834099233e-2" z3="3.433631054512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709405755491e0" y3="7.217024454763e-1" z3="-1.255663847161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687444236790e0" y3="2.144736955083e0" z3="-1.483103890120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907761115283e0" y3="2.892267601774e0" z3="-2.230749873011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377670543216e0" y3="-1.505592835049e-2" z3="-5.217147061422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180586115256e0" y3="6.891357399588e-1" z3="-1.318572439081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212315684680e0" y3="2.141716558270e0" z3="-3.625413558046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401787228670e0" y3="2.872552466603e0" z3="3.753055207851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882629539552e0" y3="-1.668201128605e-2" z3="1.037076065523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650073585311e0" y3="6.845213609947e-1" z3="-2.296664981583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661210718520e0" y3="2.187643027408e0" z3="-8.356518452980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864590828232e0" y3="2.853048064575e0" z3="3.791157857018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230337818261e1" y3="-1.069857062813e-2" z3="2.222755379310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106698545356e1" y3="7.013796913465e-1" z3="2.259343847052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106549443781e1" y3="2.139786990976e0" z3="3.669742650687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227593073484e1" y3="2.862247841492e0" z3="4.060606457424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471971576712e1" y3="1.609989934831e-2" z3="-4.297453813175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351721099371e1" y3="6.943466358284e-1" z3="1.096963787357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347014616165e1" y3="2.151300429963e0" z3="-4.931948606811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474298356126e1" y3="2.903288309264e0" z3="-1.360627350239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724415277485e1" y3="-2.757471586962e-2" z3="-3.460648480005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593733541796e1" y3="7.388073764158e-1" z3="-4.081263577417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599456384091e1" y3="2.169369413287e0" z3="-1.571349441042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719396124249e1" y3="2.837322405576e0" z3="-8.176738505852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969489302945e1" y3="2.523757043223e-2" z3="3.820436620205e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846853314944e1" y3="7.405422871415e-1" z3="-1.517226571203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842652119704e1" y3="2.117189541891e0" z3="-1.660547991160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966048002092e1" y3="2.880370774716e0" z3="-3.003820090549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.502418142132e-2" y3="4.244995237960e0" z3="3.293185388111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234645813939e0" y3="4.958210325420e0" z3="3.465065509115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230838377966e0" y3="6.383949016683e0" z3="5.122014438473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.378284552834e-4" y3="7.093560127679e0" z3="5.648066278583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497239420345e0" y3="4.272600217427e0" z3="3.789723510249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256408409210e0" y3="4.976209983234e0" z3="4.712893128802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244515074161e0" y3="6.374960555477e0" z3="5.455413309555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477908906228e0" y3="7.111057936442e0" z3="4.161279003043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935881001169e0" y3="4.284522357751e0" z3="1.910025267791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722625410993e0" y3="4.977229657705e0" z3="3.868779138362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732200902057e0" y3="6.401347079877e0" z3="3.444815016908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928263137773e0" y3="7.068488250792e0" z3="8.355239719594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387603130895e0" y3="4.237593711948e0" z3="2.537633152640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151304238544e0" y3="4.960320854509e0" z3="2.369325949863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165981459052e0" y3="6.381476057952e0" z3="1.692528922563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390980966037e0" y3="7.049749050911e0" z3="8.040035241593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844154654456e0" y3="4.254739664740e0" z3="5.496678889604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612971198136e0" y3="4.953783764204e0" z3="4.364310727183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608968570376e0" y3="6.359863119658e0" z3="3.118957904393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849399535786e0" y3="7.050708283855e0" z3="2.800999543802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229580815897e1" y3="4.256155242898e0" z3="5.471545858819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107264893406e1" y3="4.970678939821e0" z3="6.347753229916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105615916875e1" y3="6.391833202668e0" z3="5.057683191228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230486024948e1" y3="7.117820396023e0" z3="4.198836864139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475451404463e1" y3="4.306025356186e0" z3="2.548337252549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354452558674e1" y3="4.984273983835e0" z3="4.717885746384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354271007901e1" y3="6.397857219743e0" z3="4.968275622440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477127842287e1" y3="7.098548668589e0" z3="3.648491475579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722009229639e1" y3="4.268946716018e0" z3="6.286793360764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598530661275e1" y3="4.988674597844e0" z3="1.974225738267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597671762843e1" y3="6.388200850995e0" z3="2.461400115299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718699687435e1" y3="7.127100024722e0" z3="-6.279697820186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967901438002e1" y3="4.274260725030e0" z3="1.276503203893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843604913334e1" y3="4.938375090335e0" z3="1.429593061065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848449313815e1" y3="6.384225309387e0" z3="-1.969143337622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968781945356e1" y3="7.108694790070e0" z3="3.558988096112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.690966008225e-2" y3="8.492181253308e0" z3="4.082116754684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226529369035e0" y3="9.222937155676e0" z3="3.804225154043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228671905135e0" y3="1.065610396369e1" z3="2.549029266723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.116867193707e-2" y3="1.137640772701e1" z3="5.388367534194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453709315229e0" y3="8.474821375006e0" z3="2.093862947718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200026693855e0" y3="9.166215622356e0" z3="1.631831843298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219391396548e0" y3="1.063915800352e1" z3="-2.046830495246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490603681176e0" y3="1.135591388505e1" z3="-6.732916658374e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899831389563e0" y3="8.457835979534e0" z3="-3.630472420762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631861184924e0" y3="9.204365888331e0" z3="-2.468310915054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688115225808e0" y3="1.065280547900e1" z3="-1.850762644639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914733171765e0" y3="1.133607364027e1" z3="1.330738337464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416660471057e0" y3="8.473912329976e0" z3="-2.417267849769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157796093357e0" y3="9.236118091681e0" z3="-3.970027808630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152675396340e0" y3="1.064659075692e1" z3="1.085375799497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362452585446e0" y3="1.131628395742e1" z3="1.825417141624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838253623055e0" y3="8.451562564502e0" z3="-1.454611910389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622437917513e0" y3="9.221741278379e0" z3="4.392859513442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613116389070e0" y3="1.059307550465e1" z3="1.271498835065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857753172195e0" y3="1.131206138216e1" z3="1.564101024383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232396701969e1" y3="8.451857949113e0" z3="5.603084941947e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111197017697e1" y3="9.192655067523e0" z3="-2.820262207657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108293045501e1" y3="1.064233387939e1" z3="-2.482733799073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228504443120e1" y3="1.134606300946e1" z3="5.072711238083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479460299161e1" y3="8.495509197318e0" z3="9.914877302645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355683521575e1" y3="9.124018801871e0" z3="-2.519523374603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353659729552e1" y3="1.069138993674e1" z3="-2.937597440089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477463334666e1" y3="1.138052875555e1" z3="-1.794550240447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721411038637e1" y3="8.558797156005e0" z3="1.843302949934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598594327522e1" y3="9.237722011926e0" z3="8.092599895260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598874881606e1" y3="1.066636052712e1" z3="9.413754399170e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722488402465e1" y3="1.134114602216e1" z3="1.114480780127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966138520826e1" y3="8.514695049765e0" z3="3.815625605169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842531807729e1" y3="9.232870806258e0" z3="3.008985609538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842732065932e1" y3="1.065781566634e1" z3="2.862294701574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967137783350e1" y3="1.136568205163e1" z3="2.784167882036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.996789103278e-3" y3="1.275643705276e1" z3="-3.669740404797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206463577129e0" y3="1.349916328255e1" z3="1.115326543733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228187199135e0" y3="1.490727907120e1" z3="3.714325631459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.841077890603e-2" y3="1.563989702075e1" z3="-3.356537884076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493728718083e0" y3="1.275196785298e1" z3="6.219116396526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259746593922e0" y3="1.344690390242e1" z3="-2.970018838688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279929057405e0" y3="1.492577968961e1" z3="-3.645499600548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489456205278e0" y3="1.562687098139e1" z3="7.706875511073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912381632173e0" y3="1.274859357306e1" z3="3.056750466176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690081256295e0" y3="1.346361768792e1" z3="2.218643655693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682151780176e0" y3="1.490184442394e1" z3="2.442924778480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912494140700e0" y3="1.560136541934e1" z3="3.517244141056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372389302341e0" y3="1.273837444503e1" z3="3.465403850290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147367802287e0" y3="1.345399928322e1" z3="3.890115637726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151412080155e0" y3="1.487397761514e1" z3="3.794610110377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379336023004e0" y3="1.554957679704e1" z3="2.617668144635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847340945479e0" y3="1.272347623696e1" z3="2.439157131418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599883251492e0" y3="1.344250811313e1" z3="3.021648432549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583808417482e0" y3="1.484638413628e1" z3="2.180477785490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806124944150e0" y3="1.557335368751e1" z3="-1.597192502090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229322396422e1" y3="1.273876883549e1" z3="2.677510552912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106490879878e1" y3="1.341544253181e1" z3="2.396844715301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109283213394e1" y3="1.483049807927e1" z3="-9.756243566550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233455465340e1" y3="1.556577984338e1" z3="4.622737775631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472862023469e1" y3="1.277706251186e1" z3="1.713966317381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352660285434e1" y3="1.346656981711e1" z3="2.749083692426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352274757971e1" y3="1.490285046603e1" z3="2.374425612924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476984397121e1" y3="1.563507252071e1" z3="3.122561938738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725239336839e1" y3="1.278298398640e1" z3="-8.710796732824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596310186923e1" y3="1.353075077997e1" z3="-2.130995858207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599547767996e1" y3="1.494570364836e1" z3="3.268705716934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721880562789e1" y3="1.562632148018e1" z3="3.868890051119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968159379360e1" y3="1.278968225193e1" z3="2.388013554411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847724440273e1" y3="1.350984397915e1" z3="2.163742494500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846193279644e1" y3="1.490609261199e1" z3="3.079696303164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969076359361e1" y3="1.561615967033e1" z3="2.552273491046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.573968416875e-4" y3="1.710292245093e1" z3="-1.113830896307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231011032762e0" y3="1.777171939112e1" z3="2.950554521983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217315972384e0" y3="1.918381876447e1" z3="3.200221050495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.008697346373e-2" y3="1.987634458418e1" z3="2.270974239401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472764569206e0" y3="1.702842067291e1" z3="2.328466664346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266593438535e0" y3="1.777274923052e1" z3="1.615700718568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262488696389e0" y3="1.915581615816e1" z3="2.550964654164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502744417724e0" y3="1.986939091521e1" z3="2.652774857742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901028243976e0" y3="1.700490168708e1" z3="3.234146496295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702906615066e0" y3="1.773183323562e1" z3="3.629645805465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717629937487e0" y3="1.916024400194e1" z3="3.155523608602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945536321953e0" y3="1.987831020281e1" z3="2.079745119153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398716185447e0" y3="1.697588510170e1" z3="-7.879465531854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120504463456e0" y3="1.772833046455e1" z3="-8.241256027324e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162699011623e0" y3="1.917477815443e1" z3="1.657743008150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382579779768e0" y3="1.985230379797e1" z3="9.643122329698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849520059231e0" y3="1.703247032557e1" z3="1.492529618779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641819056340e0" y3="1.773331290930e1" z3="7.646545921605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630008186083e0" y3="1.913143264907e1" z3="9.442924710651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861406711999e0" y3="1.983340266497e1" z3="1.214514304157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230553187110e1" y3="1.698424337818e1" z3="-2.808992663951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106180514001e1" y3="1.771841585568e1" z3="-4.206365506624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108262442502e1" y3="1.912096849890e1" z3="7.913350272344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231289888000e1" y3="1.984817483243e1" z3="1.128388355030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479190950466e1" y3="1.703130170162e1" z3="2.295229363442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358848995633e1" y3="1.774041191137e1" z3="-1.834895142307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354485516504e1" y3="1.917929161988e1" z3="3.881622404145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475652315956e1" y3="1.987648197052e1" z3="3.539854774918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722488729631e1" y3="1.704422052279e1" z3="4.400685392588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599926274096e1" y3="1.774745349001e1" z3="3.236284062900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600532532103e1" y3="1.916179743055e1" z3="1.246735476033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721654076549e1" y3="1.984280754384e1" z3="7.578656732617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968609973064e1" y3="1.705354477766e1" z3="3.545761722876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845236302354e1" y3="1.776069046797e1" z3="4.332083705369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844556572872e1" y3="1.917093761206e1" z3="2.965942586734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967276227004e1" y3="1.989202898142e1" z3="2.342406530734e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.267351548071e-1" y3="1.653445511484e1" z3="-1.468757856901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675899270098e0" y3="1.729472730041e1" z3="-1.300418475342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304503795224e1" y3="1.734062586234e1" z3="-1.483908541580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390680667382e0" y3="1.414243456934e1" z3="-1.581650868445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042113858200e1" y3="1.510621065514e1" z3="-1.389263210643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659801399943e1" y3="1.324127892913e1" z3="-1.305713122501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148885446960e0" y3="9.759972718253e0" z3="-1.353442925372e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905915253335e0" y3="8.868356341945e0" z3="-1.577965423935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352144142759e1" y3="9.882418650939e0" z3="-1.480032951512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105567418000e0" y3="8.731268446506e0" z3="-1.548034363033e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043509917415e1" y3="8.707826198688e0" z3="-1.473131730481e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788147433359e1" y3="6.771662557900e0" z3="-1.292024589304e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766394979265e0" y3="2.625766917480e0" z3="-1.569828254412e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.519479256899e0" y3="2.634584829302e0" z3="-1.525470718523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393966315506e1" y3="2.627988008267e0" z3="-1.350183705898e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.285589966775e0" y3="1.480592441372e0" z3="-1.435928723711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767740922444e0" y3="1.526602321213e0" z3="-1.398538769641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657946223850e1" y3="2.459311214799e-1" z3="-1.609357498114e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0124,-.0139,.0268;-1.1887,.6948,-.0971;-1.1526,2.1419,-.35;.0329,2.8919,.0548;2.5149,-.0034,.0672;1.2702,.6827,-.2304;1.2771,2.1958,-.1539;2.5174,2.8703,.1564;4.9513,.0176,.0343;3.7094,.7217,-.0126;3.6874,2.1447,-.0148;4.9078,2.8923,-.2231;7.3777,-.0151,-.0522;6.1806,.6891,-.1319;6.2123,2.1417,-.3625;7.4018,2.8726,.0375;9.8826,-.0167,.1037;8.6501,.6845,-.2297;8.6612,2.1876,-.0836;9.8646,2.853,.3791;12.3034,-.0107,.2223;11.067,.7014,.2259;11.0655,2.1398,.367;12.2759,2.8622,.4061;14.7197,.0161,-.043;13.5172,.6943,.1097;13.4701,2.1513,-.0493;14.743,2.9033,-.1361;17.2442,-.0276,-.3461;15.9373,.7388,-.4081;15.9946,2.1694,-.1571;17.194,2.8373,-.0818;19.6949,.0252,.0038;18.4685,.7405,-.1517;18.4265,2.1172,-.1661;19.6605,2.8804,-.3004;.015,4.245,.3293;-1.2346,4.9582,.3465;-1.2308,6.3839,.5122;-.0004,7.0936,.5648;2.4972,4.2726,.379;1.2564,4.9762,.4713;1.2445,6.375,.5455;2.4779,7.1111,.4161;4.9359,4.2845,.191;3.7226,4.9772,.3869;3.7322,6.4013,.3445;4.9283,7.0685,.0836;7.3876,4.2376,.2538;6.1513,4.9603,.2369;6.166,6.3815,.1693;7.391,7.0497,.0804;9.8442,4.2547,.5497;8.613,4.9538,.4364;8.609,6.3599,.3119;9.8494,7.0507,.2801;12.2958,4.2562,.5472;11.0726,4.9707,.6348;11.0562,6.3918,.5058;12.3049,7.1178,.4199;14.7545,4.306,.2548;13.5445,4.9843,.4718;13.5427,6.3979,.4968;14.7713,7.0985,.3648;17.2201,4.2689,.0629;15.9853,4.9887,.1974;15.9767,6.3882,.2461;17.187,7.1271,-.0628;19.679,4.2743,.1277;18.436,4.9384,.143;18.4845,6.3842,-.0197;19.6878,7.1087,.3559;-.0269,8.4922,.4082;-1.2265,9.2229,.3804;-1.2287,10.6561,.2549;-.0212,11.3764,.0539;2.4537,8.4748,.2094;1.2,9.1662,.0163;1.2194,10.6392,-.2047;2.4906,11.3559,-.0067;4.8998,8.4578,-.363;3.6319,9.2044,-.2468;3.6881,10.6528,-.0185;4.9147,11.3361,.1331;7.4167,8.4739,-.2417;6.1578,9.2361,-.397;6.1527,10.6466,.0109;7.3625,11.3163,.1825;9.8383,8.4516,-.1455;8.6224,9.2217,.0439;8.6131,10.5931,.1271;9.8578,11.3121,.1564;12.324,8.4519,.056;11.112,9.1927,-.282;11.0829,10.6423,-.0248;12.285,11.3461,.0507;14.7946,8.4955,.0991;13.5568,9.124,-.252;13.5366,10.6914,-.2938;14.7746,11.3805,-.0179;17.2141,8.5588,.1843;15.9859,9.2377,.0809;15.9887,10.6664,.0094;17.2249,11.3411,.1114;19.6614,8.5147,.3816;18.4253,9.2329,.3009;18.4273,10.6578,.2862;19.6714,11.3657,.2784;-.008,12.7564,-.0367;-1.2065,13.4992,.1115;-1.2282,14.9073,.0371;-.0184,15.6399,-.3357;2.4937,12.752,.0622;1.2597,13.4469,-.297;1.2799,14.9258,-.3645;2.4895,15.6269,.0771;4.9124,12.7486,.3057;3.6901,13.4636,.2219;3.6822,14.9018,.2443;4.9125,15.6014,.3517;7.3724,12.7384,.3465;6.1474,13.454,.389;6.1514,14.874,.3795;7.3793,15.5496,.2618;9.8473,12.7235,.2439;8.5999,13.4425,.3022;8.5838,14.8464,.218;9.8061,15.5734,-.1597;12.2932,12.7388,.2678;11.0649,13.4154,.2397;11.0928,14.8305,-.0976;12.3346,15.5658,.0462;14.7286,12.7771,.1714;13.5266,13.4666,.2749;13.5227,14.9029,.2374;14.7698,15.6351,.3123;17.2524,12.783,-.0871;15.9631,13.5308,-.0213;15.9955,14.9457,.3269;17.2188,15.6263,.3869;19.6816,12.7897,.2388;18.4772,13.5098,.2164;18.4619,14.9061,.308;19.6908,15.6162,.2552;-.0004,17.1029,-.1114;-1.231,17.7717,.2951;-1.2173,19.1838,.32;.0201,19.8763,.2271;2.4728,17.0284,.2328;1.2666,17.7727,.1616;1.2625,19.1558,.2551;2.5027,19.8694,.2653;4.901,17.0049,.3234;3.7029,17.7318,.363;3.7176,19.1602,.3156;4.9455,19.8783,.208;7.3987,16.9759,-.0788;6.1205,17.7283,-.0082;6.1627,19.1748,.1658;7.3826,19.8523,.0964;9.8495,17.0325,.0149;8.6418,17.7333,.0765;8.63,19.1314,.0944;9.8614,19.8334,.1215;12.3055,16.9842,-.2809;11.0618,17.7184,-.0421;11.0826,19.121,.0791;12.3129,19.8482,.1128;14.7919,17.0313,.2295;13.5885,17.7404,-.1835;13.5449,19.1793,.0388;14.7565,19.8765,.0354;17.2249,17.0442,.4401;15.9993,17.7475,.3236;16.0053,19.1618,.1247;17.2165,19.8428,.0758;19.6861,17.0535,.3546;18.4524,17.7607,.4332;18.4456,19.1709,.2966;19.6728,19.892,.2342;-.1267,16.5345,-1.4688;6.6759,17.2947,-1.3004;13.045,17.3406,-1.4839;1.3907,14.1424,-1.5817;10.4211,15.1062,-1.3893;16.598,13.2413,-1.3057;1.1489,9.76,-1.3534;6.9059,8.8684,-1.578;13.5214,9.8824,-1.48;4.1056,8.7313,-1.548;10.4351,8.7078,-1.4731;17.8815,6.7717,-1.292;-1.7664,2.6258,-1.5698;5.5195,2.6346,-1.5255;13.9397,2.628,-1.3502;1.2856,1.4806,-1.4359;8.7677,1.5266,-1.3985;16.5795,.2459,-1.6094;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="154">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.241729705499e-2" y3="-1.394874940310e-2" z3="2.676921375892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.188692324290e0" y3="6.948085993014e-1" z3="-9.714371865246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152610831568e0" y3="2.141911390112e0" z3="-3.499550478057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.293661134414e-2" y3="2.891852792717e0" z3="5.483378538446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514856024984e0" y3="-3.357075962907e-3" z3="6.715911906265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270196644347e0" y3="6.827297414463e-1" z3="-2.304330669695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277149698200e0" y3="2.195750448810e0" z3="-1.539088056686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517388370950e0" y3="2.870327031551e0" z3="1.563787222837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951268463804e0" y3="1.761834099233e-2" z3="3.433631054512e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709405755491e0" y3="7.217024454763e-1" z3="-1.255663847161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687444236790e0" y3="2.144736955083e0" z3="-1.483103890120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.907761115283e0" y3="2.892267601774e0" z3="-2.230749873011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377670543216e0" y3="-1.505592835049e-2" z3="-5.217147061422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.180586115256e0" y3="6.891357399588e-1" z3="-1.318572439081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.212315684680e0" y3="2.141716558270e0" z3="-3.625413558046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401787228670e0" y3="2.872552466603e0" z3="3.753055207851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882629539552e0" y3="-1.668201128605e-2" z3="1.037076065523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650073585311e0" y3="6.845213609947e-1" z3="-2.296664981583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661210718520e0" y3="2.187643027408e0" z3="-8.356518452980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864590828232e0" y3="2.853048064575e0" z3="3.791157857018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230337818261e1" y3="-1.069857062813e-2" z3="2.222755379310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106698545356e1" y3="7.013796913465e-1" z3="2.259343847052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106549443781e1" y3="2.139786990976e0" z3="3.669742650687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227593073484e1" y3="2.862247841492e0" z3="4.060606457424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471971576712e1" y3="1.609989934831e-2" z3="-4.297453813175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351721099371e1" y3="6.943466358284e-1" z3="1.096963787357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347014616165e1" y3="2.151300429963e0" z3="-4.931948606811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474298356126e1" y3="2.903288309264e0" z3="-1.360627350239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724415277485e1" y3="-2.757471586962e-2" z3="-3.460648480005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593733541796e1" y3="7.388073764158e-1" z3="-4.081263577417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599456384091e1" y3="2.169369413287e0" z3="-1.571349441042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719396124249e1" y3="2.837322405576e0" z3="-8.176738505852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969489302945e1" y3="2.523757043223e-2" z3="3.820436620205e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846853314944e1" y3="7.405422871415e-1" z3="-1.517226571203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842652119704e1" y3="2.117189541891e0" z3="-1.660547991160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966048002092e1" y3="2.880370774716e0" z3="-3.003820090549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.502418142132e-2" y3="4.244995237960e0" z3="3.293185388111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234645813939e0" y3="4.958210325420e0" z3="3.465065509115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230838377966e0" y3="6.383949016683e0" z3="5.122014438473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.378284552834e-4" y3="7.093560127679e0" z3="5.648066278583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497239420345e0" y3="4.272600217427e0" z3="3.789723510249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256408409210e0" y3="4.976209983234e0" z3="4.712893128802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244515074161e0" y3="6.374960555477e0" z3="5.455413309555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477908906228e0" y3="7.111057936442e0" z3="4.161279003043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935881001169e0" y3="4.284522357751e0" z3="1.910025267791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722625410993e0" y3="4.977229657705e0" z3="3.868779138362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732200902057e0" y3="6.401347079877e0" z3="3.444815016908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928263137773e0" y3="7.068488250792e0" z3="8.355239719594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387603130895e0" y3="4.237593711948e0" z3="2.537633152640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151304238544e0" y3="4.960320854509e0" z3="2.369325949863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165981459052e0" y3="6.381476057952e0" z3="1.692528922563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390980966037e0" y3="7.049749050911e0" z3="8.040035241593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844154654456e0" y3="4.254739664740e0" z3="5.496678889604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612971198136e0" y3="4.953783764204e0" z3="4.364310727183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608968570376e0" y3="6.359863119658e0" z3="3.118957904393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849399535786e0" y3="7.050708283855e0" z3="2.800999543802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229580815897e1" y3="4.256155242898e0" z3="5.471545858819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107264893406e1" y3="4.970678939821e0" z3="6.347753229916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105615916875e1" y3="6.391833202668e0" z3="5.057683191228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230486024948e1" y3="7.117820396023e0" z3="4.198836864139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475451404463e1" y3="4.306025356186e0" z3="2.548337252549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354452558674e1" y3="4.984273983835e0" z3="4.717885746384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354271007901e1" y3="6.397857219743e0" z3="4.968275622440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477127842287e1" y3="7.098548668589e0" z3="3.648491475579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722009229639e1" y3="4.268946716018e0" z3="6.286793360764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598530661275e1" y3="4.988674597844e0" z3="1.974225738267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597671762843e1" y3="6.388200850995e0" z3="2.461400115299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718699687435e1" y3="7.127100024722e0" z3="-6.279697820186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967901438002e1" y3="4.274260725030e0" z3="1.276503203893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843604913334e1" y3="4.938375090335e0" z3="1.429593061065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848449313815e1" y3="6.384225309387e0" z3="-1.969143337622e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968781945356e1" y3="7.108694790070e0" z3="3.558988096112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.690966008225e-2" y3="8.492181253308e0" z3="4.082116754684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226529369035e0" y3="9.222937155676e0" z3="3.804225154043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228671905135e0" y3="1.065610396369e1" z3="2.549029266723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.116867193707e-2" y3="1.137640772701e1" z3="5.388367534194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453709315229e0" y3="8.474821375006e0" z3="2.093862947718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200026693855e0" y3="9.166215622356e0" z3="1.631831843298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.219391396548e0" y3="1.063915800352e1" z3="-2.046830495246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490603681176e0" y3="1.135591388505e1" z3="-6.732916658374e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899831389563e0" y3="8.457835979534e0" z3="-3.630472420762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631861184924e0" y3="9.204365888331e0" z3="-2.468310915054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688115225808e0" y3="1.065280547900e1" z3="-1.850762644639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914733171765e0" y3="1.133607364027e1" z3="1.330738337464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416660471057e0" y3="8.473912329976e0" z3="-2.417267849769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157796093357e0" y3="9.236118091681e0" z3="-3.970027808630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152675396340e0" y3="1.064659075692e1" z3="1.085375799497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362452585446e0" y3="1.131628395742e1" z3="1.825417141624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838253623055e0" y3="8.451562564502e0" z3="-1.454611910389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622437917513e0" y3="9.221741278379e0" z3="4.392859513442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613116389070e0" y3="1.059307550465e1" z3="1.271498835065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857753172195e0" y3="1.131206138216e1" z3="1.564101024383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232396701969e1" y3="8.451857949113e0" z3="5.603084941947e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111197017697e1" y3="9.192655067523e0" z3="-2.820262207657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108293045501e1" y3="1.064233387939e1" z3="-2.482733799073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228504443120e1" y3="1.134606300946e1" z3="5.072711238083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479460299161e1" y3="8.495509197318e0" z3="9.914877302645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355683521575e1" y3="9.124018801871e0" z3="-2.519523374603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353659729552e1" y3="1.069138993674e1" z3="-2.937597440089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477463334666e1" y3="1.138052875555e1" z3="-1.794550240447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721411038637e1" y3="8.558797156005e0" z3="1.843302949934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598594327522e1" y3="9.237722011926e0" z3="8.092599895260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598874881606e1" y3="1.066636052712e1" z3="9.413754399170e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722488402465e1" y3="1.134114602216e1" z3="1.114480780127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966138520826e1" y3="8.514695049765e0" z3="3.815625605169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842531807729e1" y3="9.232870806258e0" z3="3.008985609538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842732065932e1" y3="1.065781566634e1" z3="2.862294701574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967137783350e1" y3="1.136568205163e1" z3="2.784167882036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.996789103278e-3" y3="1.275643705276e1" z3="-3.669740404797e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.206463577129e0" y3="1.349916328255e1" z3="1.115326543733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228187199135e0" y3="1.490727907120e1" z3="3.714325631459e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.841077890603e-2" y3="1.563989702075e1" z3="-3.356537884076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493728718083e0" y3="1.275196785298e1" z3="6.219116396526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259746593922e0" y3="1.344690390242e1" z3="-2.970018838688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279929057405e0" y3="1.492577968961e1" z3="-3.645499600548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489456205278e0" y3="1.562687098139e1" z3="7.706875511073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912381632173e0" y3="1.274859357306e1" z3="3.056750466176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690081256295e0" y3="1.346361768792e1" z3="2.218643655693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682151780176e0" y3="1.490184442394e1" z3="2.442924778480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912494140700e0" y3="1.560136541934e1" z3="3.517244141056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372389302341e0" y3="1.273837444503e1" z3="3.465403850290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147367802287e0" y3="1.345399928322e1" z3="3.890115637726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151412080155e0" y3="1.487397761514e1" z3="3.794610110377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379336023004e0" y3="1.554957679704e1" z3="2.617668144635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847340945479e0" y3="1.272347623696e1" z3="2.439157131418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599883251492e0" y3="1.344250811313e1" z3="3.021648432549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583808417482e0" y3="1.484638413628e1" z3="2.180477785490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806124944150e0" y3="1.557335368751e1" z3="-1.597192502090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229322396422e1" y3="1.273876883549e1" z3="2.677510552912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106490879878e1" y3="1.341544253181e1" z3="2.396844715301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109283213394e1" y3="1.483049807927e1" z3="-9.756243566550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233455465340e1" y3="1.556577984338e1" z3="4.622737775631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472862023469e1" y3="1.277706251186e1" z3="1.713966317381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352660285434e1" y3="1.346656981711e1" z3="2.749083692426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352274757971e1" y3="1.490285046603e1" z3="2.374425612924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.476984397121e1" y3="1.563507252071e1" z3="3.122561938738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725239336839e1" y3="1.278298398640e1" z3="-8.710796732824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596310186923e1" y3="1.353075077997e1" z3="-2.130995858207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599547767996e1" y3="1.494570364836e1" z3="3.268705716934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721880562789e1" y3="1.562632148018e1" z3="3.868890051119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968159379360e1" y3="1.278968225193e1" z3="2.388013554411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847724440273e1" y3="1.350984397915e1" z3="2.163742494500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846193279644e1" y3="1.490609261199e1" z3="3.079696303164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969076359361e1" y3="1.561615967033e1" z3="2.552273491046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.573968416875e-4" y3="1.710292245093e1" z3="-1.113830896307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231011032762e0" y3="1.777171939112e1" z3="2.950554521983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217315972384e0" y3="1.918381876447e1" z3="3.200221050495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.008697346373e-2" y3="1.987634458418e1" z3="2.270974239401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472764569206e0" y3="1.702842067291e1" z3="2.328466664346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266593438535e0" y3="1.777274923052e1" z3="1.615700718568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262488696389e0" y3="1.915581615816e1" z3="2.550964654164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502744417724e0" y3="1.986939091521e1" z3="2.652774857742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901028243976e0" y3="1.700490168708e1" z3="3.234146496295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702906615066e0" y3="1.773183323562e1" z3="3.629645805465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717629937487e0" y3="1.916024400194e1" z3="3.155523608602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945536321953e0" y3="1.987831020281e1" z3="2.079745119153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398716185447e0" y3="1.697588510170e1" z3="-7.879465531854e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120504463456e0" y3="1.772833046455e1" z3="-8.241256027324e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162699011623e0" y3="1.917477815443e1" z3="1.657743008150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382579779768e0" y3="1.985230379797e1" z3="9.643122329698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849520059231e0" y3="1.703247032557e1" z3="1.492529618779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641819056340e0" y3="1.773331290930e1" z3="7.646545921605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.630008186083e0" y3="1.913143264907e1" z3="9.442924710651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.861406711999e0" y3="1.983340266497e1" z3="1.214514304157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230553187110e1" y3="1.698424337818e1" z3="-2.808992663951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106180514001e1" y3="1.771841585568e1" z3="-4.206365506624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108262442502e1" y3="1.912096849890e1" z3="7.913350272344e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231289888000e1" y3="1.984817483243e1" z3="1.128388355030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479190950466e1" y3="1.703130170162e1" z3="2.295229363442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358848995633e1" y3="1.774041191137e1" z3="-1.834895142307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354485516504e1" y3="1.917929161988e1" z3="3.881622404145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475652315956e1" y3="1.987648197052e1" z3="3.539854774918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722488729631e1" y3="1.704422052279e1" z3="4.400685392588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599926274096e1" y3="1.774745349001e1" z3="3.236284062900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600532532103e1" y3="1.916179743055e1" z3="1.246735476033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721654076549e1" y3="1.984280754384e1" z3="7.578656732617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968609973064e1" y3="1.705354477766e1" z3="3.545761722876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845236302354e1" y3="1.776069046797e1" z3="4.332083705369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844556572872e1" y3="1.917093761206e1" z3="2.965942586734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967276227004e1" y3="1.989202898142e1" z3="2.342406530734e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.267351548071e-1" y3="1.653445511484e1" z3="-1.468757856901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675899270098e0" y3="1.729472730041e1" z3="-1.300418475342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304503795224e1" y3="1.734062586234e1" z3="-1.483908541580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.390680667382e0" y3="1.414243456934e1" z3="-1.581650868445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042113858200e1" y3="1.510621065514e1" z3="-1.389263210643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.659801399943e1" y3="1.324127892913e1" z3="-1.305713122501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148885446960e0" y3="9.759972718253e0" z3="-1.353442925372e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905915253335e0" y3="8.868356341945e0" z3="-1.577965423935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352144142759e1" y3="9.882418650939e0" z3="-1.480032951512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105567418000e0" y3="8.731268446506e0" z3="-1.548034363033e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043509917415e1" y3="8.707826198688e0" z3="-1.473131730481e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788147433359e1" y3="6.771662557900e0" z3="-1.292024589304e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766394979265e0" y3="2.625766917480e0" z3="-1.569828254412e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.519479256899e0" y3="2.634584829302e0" z3="-1.525470718523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393966315506e1" y3="2.627988008267e0" z3="-1.350183705898e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.285589966775e0" y3="1.480592441372e0" z3="-1.435928723711e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767740922444e0" y3="1.526602321213e0" z3="-1.398538769641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657946223850e1" y3="2.459311214799e-1" z3="-1.609357498114e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0124,-.0139,.0268;-1.1887,.6948,-.0971;-1.1526,2.1419,-.35;.0329,2.8919,.0548;2.5149,-.0034,.0672;1.2702,.6827,-.2304;1.2771,2.1958,-.1539;2.5174,2.8703,.1564;4.9513,.0176,.0343;3.7094,.7217,-.0126;3.6874,2.1447,-.0148;4.9078,2.8923,-.2231;7.3777,-.0151,-.0522;6.1806,.6891,-.1319;6.2123,2.1417,-.3625;7.4018,2.8726,.0375;9.8826,-.0167,.1037;8.6501,.6845,-.2297;8.6612,2.1876,-.0836;9.8646,2.853,.3791;12.3034,-.0107,.2223;11.067,.7014,.2259;11.0655,2.1398,.367;12.2759,2.8622,.4061;14.7197,.0161,-.043;13.5172,.6943,.1097;13.4701,2.1513,-.0493;14.743,2.9033,-.1361;17.2442,-.0276,-.3461;15.9373,.7388,-.4081;15.9946,2.1694,-.1571;17.194,2.8373,-.0818;19.6949,.0252,.0038;18.4685,.7405,-.1517;18.4265,2.1172,-.1661;19.6605,2.8804,-.3004;.015,4.245,.3293;-1.2346,4.9582,.3465;-1.2308,6.3839,.5122;-.0004,7.0936,.5648;2.4972,4.2726,.379;1.2564,4.9762,.4713;1.2445,6.375,.5455;2.4779,7.1111,.4161;4.9359,4.2845,.191;3.7226,4.9772,.3869;3.7322,6.4013,.3445;4.9283,7.0685,.0836;7.3876,4.2376,.2538;6.1513,4.9603,.2369;6.166,6.3815,.1693;7.391,7.0497,.0804;9.8442,4.2547,.5497;8.613,4.9538,.4364;8.609,6.3599,.3119;9.8494,7.0507,.2801;12.2958,4.2562,.5472;11.0726,4.9707,.6348;11.0562,6.3918,.5058;12.3049,7.1178,.4199;14.7545,4.306,.2548;13.5445,4.9843,.4718;13.5427,6.3979,.4968;14.7713,7.0985,.3648;17.2201,4.2689,.0629;15.9853,4.9887,.1974;15.9767,6.3882,.2461;17.187,7.1271,-.0628;19.679,4.2743,.1277;18.436,4.9384,.143;18.4845,6.3842,-.0197;19.6878,7.1087,.3559;-.0269,8.4922,.4082;-1.2265,9.2229,.3804;-1.2287,10.6561,.2549;-.0212,11.3764,.0539;2.4537,8.4748,.2094;1.2,9.1662,.0163;1.2194,10.6392,-.2047;2.4906,11.3559,-.0067;4.8998,8.4578,-.363;3.6319,9.2044,-.2468;3.6881,10.6528,-.0185;4.9147,11.3361,.1331;7.4167,8.4739,-.2417;6.1578,9.2361,-.397;6.1527,10.6466,.0109;7.3625,11.3163,.1825;9.8383,8.4516,-.1455;8.6224,9.2217,.0439;8.6131,10.5931,.1271;9.8578,11.3121,.1564;12.324,8.4519,.056;11.112,9.1927,-.282;11.0829,10.6423,-.0248;12.285,11.3461,.0507;14.7946,8.4955,.0991;13.5568,9.124,-.252;13.5366,10.6914,-.2938;14.7746,11.3805,-.0179;17.2141,8.5588,.1843;15.9859,9.2377,.0809;15.9887,10.6664,.0094;17.2249,11.3411,.1114;19.6614,8.5147,.3816;18.4253,9.2329,.3009;18.4273,10.6578,.2862;19.6714,11.3657,.2784;-.008,12.7564,-.0367;-1.2065,13.4992,.1115;-1.2282,14.9073,.0371;-.0184,15.6399,-.3357;2.4937,12.752,.0622;1.2597,13.4469,-.297;1.2799,14.9258,-.3645;2.4895,15.6269,.0771;4.9124,12.7486,.3057;3.6901,13.4636,.2219;3.6822,14.9018,.2443;4.9125,15.6014,.3517;7.3724,12.7384,.3465;6.1474,13.454,.389;6.1514,14.874,.3795;7.3793,15.5496,.2618;9.8473,12.7235,.2439;8.5999,13.4425,.3022;8.5838,14.8464,.218;9.8061,15.5734,-.1597;12.2932,12.7388,.2678;11.0649,13.4154,.2397;11.0928,14.8305,-.0976;12.3346,15.5658,.0462;14.7286,12.7771,.1714;13.5266,13.4666,.2749;13.5227,14.9029,.2374;14.7698,15.6351,.3123;17.2524,12.783,-.0871;15.9631,13.5308,-.0213;15.9955,14.9457,.3269;17.2188,15.6263,.3869;19.6816,12.7897,.2388;18.4772,13.5098,.2164;18.4619,14.9061,.308;19.6908,15.6162,.2552;-.0004,17.1029,-.1114;-1.231,17.7717,.2951;-1.2173,19.1838,.32;.0201,19.8763,.2271;2.4728,17.0284,.2328;1.2666,17.7727,.1616;1.2625,19.1558,.2551;2.5027,19.8694,.2653;4.901,17.0049,.3234;3.7029,17.7318,.363;3.7176,19.1602,.3156;4.9455,19.8783,.208;7.3987,16.9759,-.0788;6.1205,17.7283,-.0082;6.1627,19.1748,.1658;7.3826,19.8523,.0964;9.8495,17.0325,.0149;8.6418,17.7333,.0765;8.63,19.1314,.0944;9.8614,19.8334,.1215;12.3055,16.9842,-.2809;11.0618,17.7184,-.0421;11.0826,19.121,.0791;12.3129,19.8482,.1128;14.7919,17.0313,.2295;13.5885,17.7404,-.1835;13.5449,19.1793,.0388;14.7565,19.8765,.0354;17.2249,17.0442,.4401;15.9993,17.7475,.3236;16.0053,19.1618,.1247;17.2165,19.8428,.0758;19.6861,17.0535,.3546;18.4524,17.7607,.4332;18.4456,19.1709,.2966;19.6728,19.892,.2342;-.1267,16.5345,-1.4688;6.6759,17.2947,-1.3004;13.045,17.3406,-1.4839;1.3907,14.1424,-1.5817;10.4211,15.1062,-1.3893;16.598,13.2413,-1.3057;1.1489,9.76,-1.3534;6.9059,8.8684,-1.578;13.5214,9.8824,-1.48;4.1056,8.7313,-1.548;10.4351,8.7078,-1.4731;17.8815,6.7717,-1.292;-1.7664,2.6258,-1.5698;5.5195,2.6346,-1.5255;13.9397,2.628,-1.3502;1.2856,1.4806,-1.4359;8.7677,1.5266,-1.3985;16.5795,.2459,-1.6094;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6109634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7303874</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336939</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9122069</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5609348</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0108401</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6031415</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6976210</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307521</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6059334</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6504900</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313785</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6088531</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6157824</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296313</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6084687</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6040121</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083357</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6043468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301678</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083545</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6050573</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6063031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303110</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083448</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6072529</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302925</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6083519</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6078823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303001</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.608026</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.473511844683e-2 9.203742105015e-3 -2.907308353692e-3 -1.746663236521e-2 1.483374456284e-2 -1.886220326666e-3 2.647460785336e-3 -1.928683769337e-3 -4.283364811050e-3 -1.188167144739e-2 2.377270787158e-2 -1.975043567934e-2 2.594364315304e-2 6.598014979718e-3 -7.774334368767e-4 -4.740852344338e-3 -7.527851320483e-3 -2.835059396132e-3 2.037367765153e-2 -2.562916424479e-2 -1.408829528216e-2 -2.031059219432e-2 1.840892412333e-2 3.556475663306e-3 -6.131479097623e-3 1.533467578042e-2 -1.542255870371e-2 1.418904412018e-2 -1.855857796802e-2 -1.876794905805e-2 2.400487358078e-2 1.550826962819e-3 4.721915129991e-3 -3.107147435650e-2 -8.022619982568e-3 6.633070668260e-3 -1.845753078246e-3 1.744240985876e-2 1.286314892589e-2 3.566030472131e-2 -2.272150970083e-2 2.499827312445e-2 2.099000542794e-2 -7.107482263596e-3 1.562812759767e-2 -8.255450121673e-3 1.462268861789e-2 -1.479959060051e-2 8.941901843724e-3 -1.550483337821e-2 
2.442859347120e-2 -2.673816313142e-2 1.176020847928e-2 2.370416416669e-2 -1.237278453725e-3 9.753267124382e-3 2.149897238174e-2 -4.543921562365e-3 4.697196141559e-4 -9.421299659025e-3 2.174694214580e-3 7.585142242446e-3 -1.493041554437e-2 -3.535093762802e-3 2.451507340824e-2 1.468337635160e-2 3.734427217560e-3 -4.903350371736e-2 -7.735218529024e-3 -6.461563286397e-3 -1.585626601901e-2 -1.515123953102e-2 -1.848666162117e-2 1.150295265731e-2 -4.151683014446e-3 1.820795644539e-3 -2.673233450524e-2 2.080757921311e-4 4.366301495818e-2 -1.904114460107e-2 -1.945527739889e-2 -2.577008274826e-2 1.789832964732e-2 -1.207439379533e-2 -1.804393714280e-2 -1.937622375019e-2 -1.813678634496e-2 3.190914238842e-2 -1.156926449597e-2 -2.865331958580e-2 -2.332239758893e-2 1.675613068967e-3 4.060511031613e-2 -1.259803099509e-2 -3.154837996259e-4 -3.149081023136e-3 1.152883287600e-2 1.771033190927e-2 -7.613675488345e-3 -3.711114416070e-4 -3.037939259184e-2 4.958655917016e-3 8.869262934198e-3 3.218980358381e-2 3.935020807727e-3 
1.520874515760e-2 2.430600806485e-2 1.030394556687e-2 -1.218176760272e-3 -1.163795767915e-2 -1.697596466577e-2 -2.323804282336e-3 -4.136684029850e-2 4.764725477561e-3 2.941814834778e-3 3.216588760366e-2 1.230932868840e-2 -1.466932348803e-2 -2.208595210610e-2 -2.729158581026e-2 2.113805001204e-2 1.165457795656e-2 -2.840473805936e-2 -2.210626014159e-2 4.808691130196e-3 -2.568266870129e-3 8.395882711588e-4 2.175912748706e-2 -8.734207402200e-3 -3.620174918473e-3 -6.355115273594e-3 -2.323090186882e-2 -1.980951154000e-3 2.944489357041e-2 1.483189155218e-2 -2.480574694241e-2 2.402209845684e-2 -1.518972893902e-2 1.694742017873e-2 -2.620863334718e-2 -1.943769673202e-3 -4.936804605413e-2 9.483419926698e-3 3.898151640613e-3 2.971492836677e-3 -1.730482466393e-2 3.935334030593e-3 3.440335877322e-2 7.848433341705e-3 1.385748037436e-2 -2.201565347803e-2 -2.656112179165e-2 1.223966952404e-2 2.682875224985e-3 1.997629959365e-3 2.872974180533e-3 2.328119594687e-2 2.078601800887e-2 8.035439838817e-3 -3.952636935501e-3 
1.007331259259e-2 1.139760424254e-2 2.323317456335e-2 6.129923566803e-3 1.407062413572e-4 1.276157304214e-2 7.898729970739e-3 2.767371044076e-3 5.045325584608e-2 3.812009184060e-2 -1.646863348817e-2 -5.360468529284e-2 -8.397536056044e-3 -1.286486973536e-2 5.321595561743e-3 -6.265291043462e-4 -5.224214690947e-3 -9.470403808556e-3 2.650711908336e-2 -2.015276942079e-2 4.545817315279e-3 -6.216787942398e-3 9.315053750306e-3 3.285049842623e-3 -1.124428798447e-2 -3.755646303591e-3 -9.633842459030e-3 -7.929438047144e-4 8.283814013609e-4 -5.184787972623e-3 1.393143979449e-2 2.958011026722e-3 -1.614045167300e-2 -1.429397895778e-3 -3.483297516368e-2 4.510039719758e-3 -2.749039135794e-2 -5.294035722426e-3 -3.461885655321e-3 1.654600430054e-2 4.098367463068e-3 -4.599716917502e-3 1.515226839617e-2 9.488368520472e-3 -2.486991170809e-2 -1.786638021255e-2 7.267565570854e-4 4.538949752885e-2 1.716256206003e-2 -5.645279086796e-3 -1.602266970224e-3 -7.297718119317e-3 1.764031499900e-2 -4.328986013238e-3 -4.518134810707e-2 
8.268413039579e-3 -1.895776223645e-3 6.768731151812e-4 -4.203781034578e-3 1.262464453593e-2 -2.289544181291e-3 -7.499998971476e-3 6.469023389662e-3 7.106651064387e-3 -1.029769832504e-2 -1.158821054464e-2 3.815895093628e-2 2.863995568625e-3 3.120159947414e-2 -1.867044253658e-2 2.481030042091e-3 -3.639903603659e-3 7.974460318101e-3 4.837036566668e-3 -1.426944643835e-2 -1.929406453602e-2 6.605381857573e-3 1.607922348882e-2 2.553886711060e-2 2.909316314908e-3 -3.474084029701e-2 3.956028566818e-2 1.673212415863e-2 1.492293020186e-2 -1.344630002617e-2 2.965091063855e-2 -3.256979386364e-2 2.041704994862e-2 -2.109928143335e-3 -2.626148886296e-3 5.775880517244e-3 -2.087566363221e-2 3.343666111117e-2 -2.092653531345e-3 8.403433774501e-3 -2.267986561456e-2 -1.352475330388e-2 -1.978745443357e-2 9.434082327502e-3 1.312744936046e-2 -2.942290426254e-2 -1.179117332667e-2 1.091540627423e-2 -7.082229951087e-3 2.894290684755e-2 4.198626912880e-3 -1.947997910055e-2 -3.017267224155e-2 -4.249111267547e-2 -9.125969274596e-3 
1.548832044578e-3 3.124737006270e-2 3.919135159184e-3 1.682646505436e-3 5.695604330464e-3 8.405864780674e-3 -2.425385758777e-2 -2.785363203215e-3 -1.206748410026e-2 -1.658467314493e-2 -1.785298610228e-2 -1.072260604020e-2 -2.919214372892e-2 8.705718871736e-3 -7.701524734065e-3 9.217497879397e-3 8.051680876687e-3 -1.967419039384e-2 4.160604777016e-3 -9.422134325199e-5 8.078818491759e-3 1.067264334690e-2 7.138319096373e-3 2.191682198923e-2 4.495350546851e-3 -2.187913953497e-2 1.029694645810e-2 -2.008955609330e-2 3.857491046669e-3 7.583926197860e-3 2.758877349009e-3 2.373565092963e-2 1.648470208513e-2 3.138805436165e-3 1.367822320213e-2 1.175323460180e-2 1.002469647739e-2 -1.920710140936e-2 1.872539995162e-2 -2.643151758825e-2 4.667193529299e-3 -1.164989143435e-2 -1.231812946243e-3 1.244108765137e-3 -8.348050289624e-3 1.367208390573e-3 -2.949765506401e-2 -1.076520169760e-2 1.625536388401e-2 -1.030096891273e-2 5.481368024172e-3 1.426568877253e-2 -5.374454010059e-3 1.416161806038e-2 2.664364155018e-2 
-2.164343240617e-3 1.868246004241e-2 -4.914013395052e-3 2.861818636588e-2 1.568156932347e-2 9.996165565858e-3 -1.987681748371e-2 2.347146633781e-2 2.275503882693e-2 1.825442933399e-2 -7.147707020270e-3 -2.144387535866e-2 5.342995030156e-4 -2.849228598846e-2 -1.036137499482e-2 2.517750144078e-2 3.759844431038e-3 -1.766443594241e-2 -5.794543641891e-2 2.033472247373e-2 6.615582220224e-3 -1.394204169491e-3 5.572907078002e-3 -3.001772574691e-2 4.576290098236e-3 -1.034387294633e-2 -8.285047800062e-4 4.849540088029e-3 -1.139731668987e-2 -1.401554899054e-2 9.721908858498e-3 1.161244260416e-2 -1.013865410622e-2 1.449242016906e-2 -1.671760094827e-3 1.113904687332e-2 -3.077602736766e-2 -1.210425237608e-2 7.923887460697e-3 1.362421905957e-2 -6.286256257840e-3 9.280236099454e-3 -7.325278858665e-3 -3.398411427386e-2 1.667812848674e-2 -8.474428000759e-3 -2.791265293778e-2 -1.974480452025e-2 -1.633421025190e-2 -8.430320858517e-3 1.892104680438e-2 -2.896086637786e-3 -4.723069153677e-3 4.662288279982e-3 1.356542080901e-2 
3.841991371183e-3 -1.935881662753e-2 -1.741175344924e-2 3.336190565200e-3 2.053199376165e-2 -9.179592530774e-3 -2.233638591008e-2 1.883271280236e-2 1.397838080342e-3 -1.133960039938e-2 -1.331066136230e-2 -3.493373594171e-3 2.460216641936e-3 2.254772535349e-2 -3.632836538087e-2 1.088114134158e-2 8.971380435021e-3 1.384709183960e-3 6.760579473916e-3 2.409197133812e-2 8.619503869768e-3 -3.529631865279e-4 -4.864193927184e-2 1.427685042402e-2 9.253623259023e-3 4.190193793856e-2 -2.926528371116e-2 -2.021998724736e-2 -3.214063010611e-3 6.578289917518e-3 1.254685506907e-2 -1.754496610409e-2 1.644845884469e-2 -5.847353715257e-3 -7.582445753180e-3 6.676877753601e-3 -2.331305256656e-3 -3.565653744911e-3 -1.819435351183e-2 -1.065572955963e-3 4.183760109117e-2 -3.958851321799e-2 1.632789939323e-2 -2.494025627343e-2 1.744997061547e-2 9.103200641069e-3 -3.190087545028e-3 1.683581880965e-3 1.634909622532e-2 9.046593575643e-3 4.343052302897e-3 -3.895789660076e-3 -5.290507512245e-3 3.541171333549e-2 1.223900062983e-2 
-7.381000618398e-3 -1.035855792801e-2 1.394910021687e-3 6.823144695192e-3 -1.293087916742e-2 -5.356973605502e-3 3.157989903687e-3 2.330270979337e-2 9.218374009738e-3 1.171236261914e-2 1.439404364284e-2 1.909322179529e-2 1.999531615702e-3 -1.191329982025e-2 1.151811088439e-2 2.598462190044e-2 -3.847016529076e-3 5.832748288822e-3 4.419404118974e-2 -2.180857465664e-2 -4.780231456846e-3 2.599456510398e-2 -1.639397458255e-2 8.131681918990e-3 -9.238196116839e-3 -7.597377202768e-3 3.952909672297e-3 -4.409579414757e-2 3.205077595751e-2 -1.463909625232e-2 1.857706751783e-2 -1.934393277475e-2 -1.120035468321e-2 -2.107196195105e-2 2.420610386156e-2 -4.657435973100e-3 -3.451015299945e-3 -5.736712249719e-3 3.174940144245e-2 -2.825639687763e-2 4.432589118289e-2 -3.926377961308e-3 1.674321917443e-2 -5.457468384856e-3 -2.291293867485e-2 1.559146707938e-3 -2.310791365886e-2 1.534660745346e-2 2.768644879078e-2 -1.636201415377e-2 1.658022354727e-2 -6.279092023596e-3 9.369206817115e-3 7.663121731244e-3 -2.850124928473e-2 
-3.307055994959e-3 2.082760819629e-2 -2.702369666987e-2 2.881387885332e-2 9.907633671916e-3 -2.267626535351e-2 -9.585044985004e-4 1.097899046149e-2 -8.074532187822e-3 -3.368195836383e-3 1.741085885397e-2 4.738248464964e-2 -4.254695202045e-3 1.007577481690e-3 1.322367608448e-4 6.806770440815e-3 -7.946922428508e-3 -5.346130518635e-3 3.032532996479e-2 -7.781721734701e-3 -3.518320140831e-3 8.427190796702e-3 1.851382620642e-2 -1.386749962824e-2 1.395271024701e-3 -7.094405395611e-3 8.766202627288e-3 2.227794287874e-2 -1.735097918137e-3 -1.450620727751e-2 6.264803687207e-4 8.416822423813e-3 1.021228461959e-2 5.346232534638e-2 -4.263578157428e-3 -1.925809477525e-2 -2.589376971840e-2 -1.584972698669e-2 -6.679229003617e-3 -1.312718004330e-2 2.364936313164e-4 3.699740829224e-2 -6.383390954311e-3 -9.728884962929e-3 -1.731175289461e-2 6.806365549155e-3 -2.804122582082e-2 -4.059571065088e-3 -1.568194898799e-2 -7.349798637455e-3 -1.589215936040e-2 1.100324137004e-3 2.392757008864e-2 9.354795818241e-3 2.152177977509e-2 
-2.231481516878e-2 -1.533896448181e-2 1.315711613471e-2 2.787882582807e-2 -4.152642201611e-3 1.672288438514e-3 4.376629763883e-3 6.261677547298e-3 4.278461146879e-3 1.448666549941e-2 3.047603601868e-2 -7.479142103178e-3 -1.099560047586e-3 1.159886059341e-2 -2.910161927175e-3 -5.418511278824e-3 -6.893821244653e-3 -4.418481624383e-3 -8.510632531576e-3 9.950524816797e-3 -1.327511774429e-2 4.034700284278e-2 9.411316555547e-3 -2.161193177030e-2 -3.093325429213e-3 8.576852161010e-4 1.268278774982e-3 1.607872050795e-2 1.679474067082e-2 1.215470212601e-2 1.495880614106e-2 -6.235139124942e-3 -5.140558229324e-3 -5.660721397011e-3 3.588225401180e-3 5.453809636842e-3 -2.017482008563e-2 -1.007807661213e-3 -1.471509328728e-3 -1.876202622144e-2 2.819226002274e-3 2.790382786719e-3 -3.449078734265e-3 7.961368878839e-3 1.820670678186e-3 -1.817156399066e-2 -1.456884882367e-2 2.007781856407e-2 2.520976611261e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.772301139673e-2 1.567129611375e-1 -1.353249117150e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.794543641891e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.745798216104e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.794543641891e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016646957913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951281707734e-1 5.088705055696e-1 4.636901950317e-1 7.529121553088e-1 4.554157061272e-1 5.019430616410e-1 1.866099252940e-1 4.882488320807e-1 4.904032790202e-2 3.204830069616e-2 6.063341944145e-3 3.103568189257e-2 4.564075365170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021984141126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023634400382e-1 5.039791316133e-1 4.684412758300e-1 7.630037390511e-1 4.576157189606e-1 4.730624287502e-1 1.829349017652e-1 5.081781168197e-1 4.625867645206e-2 2.655800985588e-2 5.609507529564e-3 3.512248922440e-2 4.885670523573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988310016076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899632118272e-1 5.858587722029e-1 3.928176757435e-1 5.775957751790e-1 4.020514249745e-1 5.360202629636e-1 3.058464511645e-1 5.095126719543e-1 4.932262475769e-2 6.440637190753e-2 6.264831878288e-2 5.639200269480e-2 5.587445192386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034249437657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153061492371e-1 4.989662524385e-1 4.698526778273e-1 7.543484228598e-1 4.938692991991e-1 4.940218311466e-1 1.940629431730e-1 4.545779448555e-1 4.803394083350e-2 2.856589823443e-2 1.233712232914e-2 2.563023934572e-2 4.467671617754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013693631101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948222712732e-1 5.090581862928e-1 4.533666652861e-1 7.585835014121e-1 4.589692018872e-1 5.038748209613e-1 1.871973456700e-1 4.871059987310e-1 4.773603469960e-2 3.097574597466e-2 6.164643345420e-3 2.929452871907e-2 4.654468684819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996533947279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990073851704e-1 5.817991359747e-1 3.994163511263e-1 5.941736482157e-1 3.971851308498e-1 4.906222494725e-1 2.930654313313e-1 5.558787901037e-1 5.684036520546e-2 5.694140986738e-2 5.955964923441e-2 6.228371419149e-2 4.976068653545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982938771921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973229335952e-1 5.843421677220e-1 3.987340102846e-1 5.813956099315e-1 3.873980894764e-1 5.004863647254e-1 2.869748638154e-1 5.643733728777e-1 5.300381139076e-2 4.928620697840e-2 6.524929495753e-2 6.438330681836e-2 4.998873934795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017350552329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906682455724e-1 5.104700318598e-1 4.583268746555e-1 7.593072994668e-1 4.608102571669e-1 4.963199703800e-1 1.915129996592e-1 4.859964063210e-1 4.764288767328e-2 3.158788560618e-2 7.128206491914e-3 3.063831103755e-2 4.694117643824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989160005425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796313449305e-1 5.179265377085e-1 4.557243243206e-1 7.508057408401e-1 4.340002649534e-1 4.970950809500e-1 1.811996999620e-1 5.102770279640e-1 4.715915011383e-2 3.080713194248e-2 3.823895982138e-3 3.407807831490e-2 4.663172744267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998347944233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761319540640e-1 5.203036267153e-1 4.430639909474e-1 7.526830844035e-1 4.524223131724e-1 5.040606710747e-1 1.797005600786e-1 5.022129113490e-1 4.664474159775e-2 3.506036546865e-2 3.340134575062e-3 3.421675313762e-2 4.850683764933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008385367622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948201765308e-1 5.100518373870e-1 4.289647815711e-1 7.451487819270e-1 4.734102168334e-1 5.158285914435e-1 1.905047544526e-1 4.837686818352e-1 4.643658698148e-2 3.486929634772e-2 6.934464516262e-3 2.858410183822e-2 4.906309595753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974479281024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921231920770e-1 5.842119934591e-1 4.057024475612e-1 5.688539452290e-1 3.846565240591e-1 5.404686943490e-1 2.988402999350e-1 5.215427814001e-1 4.928202725957e-2 5.735080882384e-2 6.864671097604e-2 5.217194462009e-2 5.062791127487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019758450505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987378027849e-1 5.060209125218e-1 4.620806651069e-1 7.692383883520e-1 4.526894781101e-1 4.990485786769e-1 1.791835011716e-1 4.911199153473e-1 4.832691421710e-2 3.188163303692e-2 4.195981955112e-3 3.043189670106e-2 4.680278252335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019461172447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000637636801e-1 5.055138378611e-1 4.666436154191e-1 7.584382100397e-1 4.612608561129e-1 4.742993482205e-1 1.841313970004e-1 5.072454825503e-1 4.528338890554e-2 2.707259319935e-2 5.264271944509e-3 3.558016850098e-2 4.866423901261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996770805982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922943194493e-1 5.828037175237e-1 3.947162223005e-1 5.951036293560e-1 4.072288565281e-1 5.331720825638e-1 3.035973761335e-1 4.987364925842e-1 5.074963669149e-2 6.311673528362e-2 5.895764431224e-2 5.892211790834e-2 5.737197534764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034429509439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146677621043e-1 4.989885341061e-1 4.674640906395e-1 7.587902935412e-1 4.791857448731e-1 4.960770322850e-1 1.945288541853e-1 4.644088773563e-1 4.790892421842e-2 2.985438121264e-2 1.075117792164e-2 2.560741821753e-2 4.619641877841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012435442531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952131125869e-1 5.098054153849e-1 4.533370861881e-1 7.543141131950e-1 4.663049676850e-1 5.061480777492e-1 1.851390068600e-1 4.809594713238e-1 4.732304089547e-2 3.303101085128e-2 5.807039636893e-3 2.844962675127e-2 4.660347342347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993233453940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961842274793e-1 5.831948992244e-1 3.884187530954e-1 6.024363656135e-1 3.968596442621e-1 4.968602346339e-1 2.914359414617e-1 5.528802464820e-1 5.860547150606e-2 5.937566522796e-2 5.600916999303e-2 6.053884020839e-2 5.043399475184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978901388579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962924606231e-1 5.841903530697e-1 4.100930776961e-1 5.626116132961e-1 3.935755241362e-1 4.979364594351e-1 2.970692542941e-1 5.573516536812e-1 5.091851261541e-2 4.615083349204e-2 6.965650903287e-2 6.465441669723e-2 4.840072051003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013017035630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908732268598e-1 5.107776254379e-1 4.625872685890e-1 7.476779037868e-1 4.671382494290e-1 4.963359427056e-1 1.980831280671e-1 4.779765544337e-1 4.763385163666e-2 3.060414849049e-2 8.473507521945e-3 2.915210188289e-2 4.570352678942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998455860921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791324178064e-1 5.183716984552e-1 4.486788567311e-1 7.611179540275e-1 4.451620614093e-1 5.054215249629e-1 1.740678053615e-1 5.024487912850e-1 4.797581144291e-2 3.234731899614e-2 2.036372621709e-3 3.478488038874e-2 4.691036743223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000095158282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834246044592e-1 5.158890653309e-1 4.458649907974e-1 7.551261890051e-1 4.517123399621e-1 4.981204365183e-1 1.797288789023e-1 5.047811674296e-1 4.550576633460e-2 3.320508353015e-2 3.366967528407e-3 3.470358474272e-2 4.866608374086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994158584499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788597099805e-1 5.192975563116e-1 4.396570230202e-1 7.478420538083e-1 4.482504061202e-1 5.037437978540e-1 1.812032517706e-1 5.079608289723e-1 4.543767117733e-2 3.296185102208e-2 3.175663674093e-3 3.562001824106e-2 5.014875254626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016899958860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940681701265e-1 5.102606948617e-1 4.539031781995e-1 7.552535507800e-1 4.897280048698e-1 5.013516352655e-1 1.882577336468e-1 4.641555816999e-1 4.667016210721e-2 3.198657232573e-2 8.262635079451e-3 2.674012077381e-2 4.626191912430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010883743834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973886036288e-1 5.082574150057e-1 4.515779954061e-1 7.396492021314e-1 4.717476822829e-1 5.016007204087e-1 1.940627730007e-1 4.840104799251e-1 4.667994721668e-2 3.411280098705e-2 7.259092850964e-3 2.740780847991e-2 4.712922251055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023903746904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986405539617e-1 5.055730686588e-1 4.650508229963e-1 7.745774404173e-1 4.549107053515e-1 4.783124270272e-1 1.777258888216e-1 5.069693705520e-1 4.664300227593e-2 2.655316591268e-2 4.828629024263e-3 3.501435838861e-2 4.910431351616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985071599326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933073692101e-1 5.879394830846e-1 3.847697027175e-1 5.620385076878e-1 4.238240218183e-1 5.441121467112e-1 2.989210773003e-1 5.080492147420e-1 4.702092804914e-2 6.415272338373e-2 6.807872184413e-2 4.990456971898e-2 5.295313305860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973733126285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886161568344e-1 5.895971797526e-1 4.011715598923e-1 5.952597714019e-1 3.645272316015e-1 5.417524557427e-1 2.836951727018e-1 5.296289335019e-1 5.249657605117e-2 5.376653112038e-2 5.425957421027e-2 6.612211136706e-2 5.283987210689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982459037154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993014242190e-1 5.803461987540e-1 4.046255882210e-1 5.822622203574e-1 3.999214514441e-1 5.340980362799e-1 2.964177151554e-1 5.079946665253e-1 4.987249541688e-2 5.708205867531e-2 6.512450245591e-2 5.409627458422e-2 5.131640506576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991646450374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942635319067e-1 5.815480056245e-1 3.975706280524e-1 5.895784736809e-1 4.056782048452e-1 5.323115888633e-1 3.008083030584e-1 5.050314020073e-1 5.047542474772e-2 6.446444528165e-2 5.991476142853e-2 5.489596778892e-2 5.510571308858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032606917870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163811629307e-1 4.967237772646e-1 4.636535131661e-1 7.792224414797e-1 4.624873002277e-1 4.768280991423e-1 1.747719457783e-1 5.024392220386e-1 4.705149419672e-2 2.680362914662e-2 5.949548074343e-3 3.201856778803e-2 4.827621663644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000513017675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765830261778e-1 5.173180713594e-1 4.476298973806e-1 7.544414480483e-1 4.464979615186e-1 4.973867129270e-1 1.827759795752e-1 5.089037924604e-1 4.633622036850e-2 3.393275617506e-2 2.606225927323e-3 3.786047094910e-2 4.824045480726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994511934353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793789492829e-1 5.173103738521e-1 4.566280677994e-1 7.474060082573e-1 4.372584332271e-1 4.947266487079e-1 1.850388435730e-1 5.105680828930e-1 4.697993339998e-2 3.223501420284e-2 4.212325946227e-3 3.588078428379e-2 4.688846892779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012115481992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925259286435e-1 5.101974197581e-1 4.399176476186e-1 7.560807691124e-1 4.705642037061e-1 5.163284897399e-1 1.848885938947e-1 4.780641736587e-1 4.964427614821e-2 3.504726382728e-2 5.353521612938e-3 2.767469061444e-2 4.582850365701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009899583008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968306870454e-1 5.082574459457e-1 4.426965963170e-1 7.591581357999e-1 4.622745517964e-1 5.147546952047e-1 1.802918119895e-1 4.831334327777e-1 4.987792343185e-2 3.365292050378e-2 4.751078765231e-3 2.869632486155e-2 4.552397856934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973318199790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903368040128e-1 5.864717568478e-1 4.018944946721e-1 5.769841908196e-1 3.821304064912e-1 5.381461558109e-1 2.951962448470e-1 5.245842732926e-1 5.078464709161e-2 5.667565102328e-2 6.362993743831e-2 5.537447288891e-2 5.110916455397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995334776029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815176427276e-1 5.157305099719e-1 4.610117733299e-1 7.510393382741e-1 4.471705756957e-1 4.929455952253e-1 1.870506896549e-1 4.938826500625e-1 4.811825242378e-2 3.441547844605e-2 4.738587522482e-3 3.244951093269e-2 4.526417176240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997402176990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833503409681e-1 5.149898317794e-1 4.488839288824e-1 7.589410973343e-1 4.549491563706e-1 4.943106340345e-1 1.807729394310e-1 4.983735309251e-1 4.640316581625e-2 3.183125698692e-2 4.369807329014e-3 3.347698314211e-2 4.674950399063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000137755892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802792038449e-1 5.176227575121e-1 4.490063492063e-1 7.594988986176e-1 4.584451142585e-1 4.981842804103e-1 1.763827596610e-1 4.959994045306e-1 4.631863520499e-2 3.423361550008e-2 2.817546026074e-3 3.357001360347e-2 4.777917751628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996652120757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831142198478e-1 5.166166614375e-1 4.560188424852e-1 7.635929107671e-1 4.444794698600e-1 4.959242840342e-1 1.722001814969e-1 5.008444429942e-1 4.763341343914e-2 3.496968841435e-2 1.986496440632e-3 3.274000669982e-2 4.653150283984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000580878546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830817225481e-1 5.146799058647e-1 4.527282647084e-1 7.662731300111e-1 4.477293129141e-1 4.923124673694e-1 1.754381000584e-1 5.036292854682e-1 4.595847945028e-2 3.435769618278e-2 3.161344868189e-3 3.351265165366e-2 4.771851744852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998181799238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875130374865e-1 5.136735926641e-1 4.518638325860e-1 7.657735032927e-1 4.534642137863e-1 5.033742162233e-1 1.675062829064e-1 4.915810445812e-1 4.842526818384e-2 3.520086206049e-2 2.626161337359e-3 3.215807765336e-2 4.502170647681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000942200791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878989657736e-1 5.131066144305e-1 4.488300547360e-1 7.713066099767e-1 4.560621372140e-1 5.041992493547e-1 1.675358960073e-1 4.892347344687e-1 4.845955648718e-2 3.550082126245e-2 2.013913925603e-3 3.162854573636e-2 4.516510141759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992130071818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803650266356e-1 5.167531557483e-1 4.534089958021e-1 7.476685898581e-1 4.469493672959e-1 5.007057102528e-1 1.880087424830e-1 4.934470250243e-1 4.874262614087e-2 3.530104188828e-2 3.794168345916e-3 3.149024056429e-2 4.549538177821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013370299973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923574078617e-1 5.098523753125e-1 4.806058407507e-1 7.419410503840e-1 4.408520200177e-1 4.643033807149e-1 1.994117694892e-1 5.219927147474e-1 4.550682825249e-2 2.475892951041e-2 8.138388901697e-3 3.558952554999e-2 4.806006848046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999826190333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789176208791e-1 5.177216339551e-1 4.467642947472e-1 7.606643429796e-1 4.476784506637e-1 5.013731070334e-1 1.760579070823e-1 5.044004551092e-1 4.717493526518e-2 3.339528918574e-2 2.476427665170e-3 3.571914466739e-2 4.748258110020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993245325313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813446219701e-1 5.180761216795e-1 4.494735147203e-1 7.459041341785e-1 4.493535284232e-1 4.978992812629e-1 1.838183104757e-1 5.034602157253e-1 4.687763999530e-2 3.271988823765e-2 4.463232306890e-3 3.265223122379e-2 4.720260511392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015012967032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992989187037e-1 5.052610583927e-1 4.940533371682e-1 7.371700003312e-1 4.483391110069e-1 4.524016600606e-1 2.031095683128e-1 5.139617814249e-1 4.502729183273e-2 2.469174126703e-2 9.746412359341e-3 3.478518399373e-2 4.716690217849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994984338132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768941938171e-1 5.186447827266e-1 4.484291671190e-1 7.430590073492e-1 4.420267172912e-1 5.055477520491e-1 1.910430399790e-1 5.023242050293e-1 4.850962684654e-2 3.548692047913e-2 4.442926499129e-3 3.270372747751e-2 4.587227146951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991482956136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759946007672e-1 5.215169016405e-1 4.401605805096e-1 7.494233479635e-1 4.418602055328e-1 5.065333069335e-1 1.783651918441e-1 5.124415013602e-1 4.773599989600e-2 3.281001330947e-2 2.595661765372e-3 3.390733814671e-2 4.813830646698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998335122378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751678681982e-1 5.203559891492e-1 4.496370800547e-1 7.505995533410e-1 4.370817971060e-1 5.014369838861e-1 1.797355448910e-1 5.150966510290e-1 4.724463345268e-2 3.243340439364e-2 2.580969376495e-3 3.881686000612e-2 4.814778749367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025257236945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061852495795e-1 5.001807196840e-1 4.808985961668e-1 7.703429311438e-1 4.530292256373e-1 4.632435383011e-1 1.820059621489e-1 5.072462572875e-1 4.568460014377e-2 2.610465399894e-2 7.445358296840e-3 3.528175944933e-2 4.760838510698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996566986732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799504662716e-1 5.177176550371e-1 4.495275750533e-1 7.579923995640e-1 4.472992003108e-1 4.996093122894e-1 1.791317209911e-1 5.022725618409e-1 4.677617369810e-2 3.394906846806e-2 2.743502400058e-3 3.227128226128e-2 4.732606854666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995509180468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827466735308e-1 5.164225605818e-1 4.473388879694e-1 7.581581692805e-1 4.486586307324e-1 5.027920602640e-1 1.771448192583e-1 4.999016584304e-1 4.767033686529e-2 3.356836731973e-2 3.259994791736e-3 3.134602457058e-2 4.650099687329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003129962299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841653757599e-1 5.149686231814e-1 4.545530839282e-1 7.517161733129e-1 4.467575408189e-1 4.996058983376e-1 1.794470001604e-1 5.035549225020e-1 4.816703181812e-2 3.309306094758e-2 3.713063218828e-3 3.683114997213e-2 4.655703834066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021844056003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.036818823561e-1 5.032066902312e-1 4.913889444081e-1 7.529083297513e-1 4.541570634696e-1 4.549339149364e-1 1.926839372532e-1 5.082920517243e-1 4.487052587070e-2 2.440065846629e-2 8.878208082322e-3 3.509440452049e-2 4.734744493275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995041786272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817934539354e-1 5.164411257105e-1 4.520015039246e-1 7.545049799857e-1 4.466167061663e-1 5.015543785230e-1 1.795324527004e-1 4.982265749465e-1 4.817244225043e-2 3.474808324675e-2 3.280210015899e-3 3.203008626562e-2 4.613978860034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995346294034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839947272666e-1 5.163999152366e-1 4.506214381936e-1 7.646678757367e-1 4.531624858133e-1 4.968235615437e-1 1.694505013919e-1 4.990108774622e-1 4.669205181755e-2 3.268913423949e-2 2.131338242123e-3 3.231056795274e-2 4.739181913810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993441219289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800264503239e-1 5.181413455401e-1 4.523797303172e-1 7.528980011496e-1 4.502921267957e-1 4.938774116655e-1 1.808783372999e-1 5.013039327184e-1 4.722891580006e-2 3.210393140550e-2 4.100571096537e-3 3.367322738937e-2 4.653723778704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995844525663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805456583910e-1 5.165510758783e-1 4.674701707296e-1 7.465543465310e-1 4.473004018670e-1 4.845945818384e-1 1.912558073843e-1 4.955451854956e-1 4.763222639272e-2 3.359472787843e-2 6.296853514835e-3 3.329576627969e-2 4.520772348208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011688013170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934802755246e-1 5.093142331644e-1 4.795506181758e-1 7.519747730657e-1 4.506902764318e-1 4.623915348206e-1 1.913129764815e-1 5.124619409842e-1 4.493422796569e-2 2.565191693464e-2 7.867967602669e-3 3.411789948192e-2 4.793937253655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996067246593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816279644552e-1 5.168488758560e-1 4.472718340560e-1 7.515414186708e-1 4.537691998786e-1 5.040424763672e-1 1.805448051226e-1 4.957511596354e-1 4.766835505254e-2 3.438073302310e-2 3.716773130117e-3 3.299859268260e-2 4.590505866276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997275882556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814469387585e-1 5.170030011208e-1 4.470746536991e-1 7.682731208192e-1 4.515559590662e-1 5.032658494040e-1 1.701067729509e-1 4.965298349122e-1 4.838458657633e-2 3.366424740119e-2 2.096332224938e-3 3.165888880282e-2 4.621569682029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001513202189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777744884371e-1 5.187613178111e-1 4.564085656627e-1 7.544932159608e-1 4.499471345218e-1 4.900431881594e-1 1.842895628422e-1 5.027780853074e-1 4.588682872144e-2 3.509416830780e-2 4.231911399033e-3 3.404310004739e-2 4.776163501120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003278377346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844374067950e-1 5.146915648593e-1 4.519754200532e-1 7.575897162325e-1 4.543635946593e-1 4.930499936605e-1 1.786278794030e-1 5.017191281899e-1 4.621047315578e-2 3.300230463603e-2 3.694121050731e-3 3.633052794749e-2 4.758624670261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994837266773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773500020544e-1 5.188552372777e-1 4.443248227958e-1 7.508815521347e-1 4.395952947833e-1 5.081151222515e-1 1.813443903648e-1 5.068977795999e-1 4.832551908034e-2 3.429767165297e-2 2.884569983196e-3 3.531497449520e-2 4.665033029875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017674359269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970056938970e-1 5.077357424313e-1 4.395232059981e-1 7.608094931966e-1 4.723389336952e-1 5.128150092223e-1 1.852480157644e-1 4.798397067669e-1 4.827708054266e-2 3.434511630757e-2 5.470452165501e-3 2.702309441526e-2 4.724281486657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985141147953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883855411952e-1 5.875354147532e-1 3.867535094754e-1 5.844965266303e-1 3.901959355946e-1 5.490912497749e-1 2.950623495471e-1 5.201703038273e-1 5.172636669133e-2 6.016678876107e-2 6.081945641927e-2 5.679932271648e-2 5.393838256668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018010109528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944058305681e-1 5.087222421575e-1 4.860738533374e-1 7.456754570576e-1 4.496454909470e-1 4.602063273638e-1 1.972071155037e-1 5.117438676978e-1 4.515781072889e-2 2.452373813604e-2 8.454473264246e-3 3.854373778430e-2 4.765016498205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013685450609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899975970131e-1 5.133376938685e-1 4.710456725698e-1 7.656896872377e-1 4.342665087072e-1 4.752533386519e-1 1.722049846535e-1 5.263949885039e-1 4.697373223749e-2 2.602584145331e-2 4.075129176377e-3 3.882983753922e-2 4.959043899648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978079780313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933781017107e-1 5.865732355403e-1 3.807482047090e-1 5.779803563192e-1 3.959545416917e-1 5.498248701485e-1 2.929356940499e-1 5.207186277018e-1 5.023617793500e-2 6.065360624899e-2 6.433995113628e-2 5.172751768984e-2 5.300889543125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016115776555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963956954675e-1 5.071761179937e-1 4.445135081576e-1 7.564448616415e-1 4.796060904397e-1 5.074534458168e-1 1.912718951636e-1 4.727615763234e-1 4.679728438431e-2 3.395639276385e-2 6.983966522148e-3 2.595566952040e-2 4.679927236043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012116472044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927016293403e-1 5.089537220604e-1 4.627527787335e-1 7.598470654365e-1 4.588559935297e-1 4.961417550820e-1 1.875772949250e-1 4.839790210694e-1 4.837085372145e-2 3.091314854778e-2 7.616552695222e-3 2.880874706171e-2 4.559790984114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995120600696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781831615144e-1 5.190530718782e-1 4.408185577138e-1 7.525088412235e-1 4.531573612719e-1 5.031998550147e-1 1.775901116102e-1 5.055214246675e-1 4.600119600020e-2 3.313970569425e-2 2.875620028398e-3 3.403419172323e-2 4.903750235584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995655309507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795601884432e-1 5.176390225042e-1 4.412137637699e-1 7.544292786795e-1 4.588634618188e-1 5.024636165742e-1 1.788976429699e-1 4.991966136142e-1 4.562115040821e-2 3.329072978566e-2 3.794562177668e-3 3.249745988603e-2 4.818781887515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015159246251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998886329883e-1 5.074727506991e-1 4.625062302451e-1 7.518492973466e-1 4.594840959990e-1 5.081477957621e-1 1.839088486229e-1 4.793262281407e-1 4.970246873289e-2 3.513810509664e-2 5.485152727954e-3 2.733962182637e-2 4.491001806381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038054760150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128940612823e-1 5.029725189326e-1 4.771809025451e-1 7.588785522423e-1 4.972732397215e-1 4.904303794863e-1 1.867825439032e-1 4.510877640516e-1 4.833259506143e-2 2.896064673644e-2 1.293315381684e-2 2.461286655082e-2 4.571553581962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974593030487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965472757079e-1 5.872727615300e-1 4.165594188273e-1 5.507537760705e-1 3.963378754796e-1 5.070875558562e-1 2.888301674114e-1 5.553230336586e-1 5.006671872460e-2 4.337877170235e-2 7.082871266922e-2 6.382533539580e-2 4.778162745364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997043794292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973680063442e-1 5.832719930834e-1 3.776517240986e-1 6.060940863781e-1 4.054472495130e-1 5.113140476257e-1 2.886904754713e-1 5.417801392066e-1 6.071696734596e-2 6.564004713633e-2 5.102287639478e-2 5.818835486113e-2 4.985782683302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023987976394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017949999609e-1 5.056818408173e-1 4.610102402356e-1 7.592243164803e-1 4.550520070879e-1 5.060014001159e-1 1.786426718137e-1 4.915666325982e-1 4.964563749607e-2 3.447590341552e-2 3.464027108854e-3 3.004470261854e-2 4.738359664517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990519388334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002849537638e-1 5.799486359367e-1 4.062892085491e-1 5.964223274885e-1 3.786747348301e-1 5.331037052708e-1 2.956982109263e-1 5.213749600325e-1 5.262925253561e-2 5.515690764951e-2 5.722232126513e-2 5.980942925312e-2 5.390474083296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980697729594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899243173744e-1 5.871437821524e-1 3.850151335119e-1 5.537430760407e-1 4.234144585541e-1 5.419977231393e-1 3.070338512315e-1 5.072205065794e-1 4.664217067017e-2 6.459528079647e-2 6.906588142239e-2 5.129593270668e-2 5.360561541418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020382710327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013736123516e-1 5.048757221019e-1 4.645788476301e-1 7.671609911456e-1 4.533872189934e-1 4.780427043858e-1 1.791896981673e-1 5.092590645627e-1 4.631723077438e-2 2.685059035881e-2 5.245256334855e-3 3.520118566311e-2 4.890058785735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994616008310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790308642225e-1 5.172304891966e-1 4.575356774395e-1 7.529774862421e-1 4.424650438740e-1 4.937678285746e-1 1.811720456903e-1 5.056598400524e-1 4.755667756671e-2 3.060947773918e-2 3.752382070952e-3 3.637669839880e-2 4.648149724190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978121062255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888234635730e-1 5.895541611846e-1 3.876003479459e-1 5.578870412020e-1 4.190562816460e-1 5.467425007551e-1 2.938768189367e-1 5.161545219404e-1 4.691928389123e-2 6.066730760538e-2 6.834983581578e-2 4.958228651957e-2 5.290721123895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998799269089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031734339697e-1 5.786934283765e-1 4.003399314434e-1 6.002682580755e-1 3.963725260041e-1 5.324948334770e-1 2.931026533444e-1 5.123837691901e-1 5.191844235329e-2 5.832999872395e-2 5.700934723839e-2 5.924706303521e-2 5.546558385715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019089910655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022293861074e-1 5.035341499094e-1 4.926963605033e-1 7.547731630802e-1 4.506863928828e-1 4.509789396505e-1 1.906063977156e-1 5.130985799458e-1 4.521059947038e-2 2.467982972742e-2 7.616636123473e-3 3.538597225472e-2 4.759350328393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995393180915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856026846730e-1 5.153406875689e-1 4.523434713249e-1 7.531283379973e-1 4.497165176790e-1 4.943442234262e-1 1.790285115707e-1 5.032250417376e-1 4.672586309459e-2 3.168314072265e-2 3.786741394203e-3 3.353989012065e-2 4.692806960570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973552537806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847528424092e-1 5.924708891270e-1 4.017661094660e-1 5.570061794775e-1 3.941157045977e-1 5.404008601393e-1 2.977264968831e-1 5.270159744110e-1 4.824842607961e-2 5.745698405099e-2 6.814628278748e-2 5.325421033449e-2 5.119157804240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027867118197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024740000670e-1 5.082645982294e-1 4.356875414355e-1 7.706091857393e-1 5.074293142043e-1 5.184027171485e-1 1.745477359997e-1 4.505494446961e-1 4.882385081626e-2 3.197102627349e-2 9.649184415779e-3 2.322501055829e-2 4.623350861364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995093259126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783821204163e-1 5.176044051574e-1 4.556649772484e-1 7.453819125579e-1 4.397080927162e-1 5.063169613375e-1 1.865193153282e-1 4.989351793977e-1 4.982761619642e-2 3.588432553196e-2 3.142579624926e-3 3.242658215501e-2 4.529919145796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989880091073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782029516163e-1 5.186695391527e-1 4.480240815734e-1 7.515974668403e-1 4.440448322846e-1 5.032479311805e-1 1.778219418006e-1 5.048645614013e-1 4.753955578524e-2 3.310257037601e-2 3.144638435076e-3 3.316423332782e-2 4.645578729949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034639037297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189719496881e-1 4.966750422250e-1 4.776475080053e-1 7.448907910139e-1 4.849626006983e-1 4.836109984866e-1 2.047662278764e-1 4.636982526180e-1 4.775103755069e-2 2.567544077467e-2 1.389994742910e-2 2.778135710842e-2 4.430788382245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983915281052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825944916468e-1 5.887647008092e-1 3.896985314630e-1 5.857373006381e-1 3.928369960532e-1 5.372124826214e-1 3.023630431322e-1 5.160681970551e-1 5.069984100507e-2 6.261717281539e-2 5.825121685821e-2 5.950553995988e-2 5.756576699480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022273870553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048214175313e-1 5.033265689416e-1 4.727560551585e-1 7.611400066042e-1 4.585295642035e-1 4.694652476437e-1 1.842389505366e-1 5.058480082937e-1 4.586336138606e-2 2.667019444655e-2 5.842743491949e-3 3.512829764858e-2 4.864345466702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017246472699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984367735101e-1 5.055438120287e-1 4.681954664910e-1 7.518917468805e-1 4.500005582322e-1 4.908866275994e-1 1.957261032110e-1 4.944196456516e-1 4.781122680864e-2 3.029451873328e-2 6.924682787281e-3 3.144791423842e-2 4.566739652741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011367558978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929175730751e-1 5.088991741281e-1 4.615491497767e-1 7.513867057355e-1 4.463016797338e-1 4.927289519242e-1 1.975709768008e-1 4.964348550925e-1 4.791321028772e-2 3.026339808286e-2 7.773652529304e-3 3.152522135420e-2 4.610301045666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994288197076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993025464216e-1 5.786630658217e-1 4.054818187827e-1 5.849988566594e-1 4.018996276702e-1 4.698719359399e-1 3.023579204330e-1 5.636029381032e-1 5.352064707936e-2 4.935803279868e-2 6.688114087731e-2 6.658240920714e-2 5.176725728167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996092851012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.075108184686e-1 5.753655897281e-1 4.008080893066e-1 6.018180206351e-1 4.089861906271e-1 4.683258345754e-1 2.957701816038e-1 5.531440555344e-1 5.554498158251e-2 5.333656367453e-2 6.104738519153e-2 6.339368810015e-2 5.104145198403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008688505320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933007271651e-1 5.088867334840e-1 4.594286161098e-1 7.518581282347e-1 4.442022936810e-1 4.960238681720e-1 1.956029570509e-1 4.952284150521e-1 4.843438425317e-2 3.211641470007e-2 6.509005566837e-3 3.127817677666e-2 4.581878507366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014013905293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892150906975e-1 5.129282094566e-1 4.669944496551e-1 7.543268132061e-1 4.446341400439e-1 4.792140808237e-1 1.847696617101e-1 5.197445627837e-1 4.600572871330e-2 2.613856112386e-2 5.469091470857e-3 3.563622545540e-2 4.893729015305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998957109491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771366339860e-1 5.196170199754e-1 4.327104338260e-1 7.567799917793e-1 4.500553251171e-1 5.104345141535e-1 1.793644328056e-1 5.054285740335e-1 4.712340206358e-2 3.404068277031e-2 2.891061241519e-3 3.490921601266e-2 4.846582172668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995275313992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764748421268e-1 5.201599887182e-1 4.471038057581e-1 7.536361979701e-1 4.451239463180e-1 4.988732010748e-1 1.802475832431e-1 5.066968940304e-1 4.660327229973e-2 3.371178754278e-2 3.451400480881e-3 3.474260996329e-2 4.844978446571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017231047195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964704168138e-1 5.073009911360e-1 4.653192052457e-1 7.619310909090e-1 4.465678274851e-1 4.800493187407e-1 1.824418129650e-1 5.154826931373e-1 4.600540946740e-2 2.677254219099e-2 5.172532253258e-3 3.494554784844e-2 4.877165900227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994876592548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767897025210e-1 5.200835511375e-1 4.468633323433e-1 7.530374520789e-1 4.441774629132e-1 5.073166366819e-1 1.775092140783e-1 5.042212623664e-1 4.825342301217e-2 3.410402114788e-2 2.425586380902e-3 3.326206476852e-2 4.683288311806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993411365241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761595612218e-1 5.196101304093e-1 4.464285885096e-1 7.515846633131e-1 4.391205763765e-1 5.033641278871e-1 1.800950548602e-1 5.121311000217e-1 4.754428487280e-2 3.331305706965e-2 2.870737704316e-3 3.373311706102e-2 4.745636593450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997742243504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786424385269e-1 5.175682053161e-1 4.489236188206e-1 7.614688254785e-1 4.440080914600e-1 5.012057124450e-1 1.754311607690e-1 5.060228677273e-1 4.696309167793e-2 3.308452226099e-2 2.359271171068e-3 3.468025258535e-2 4.738418526547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997697033682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815109889844e-1 5.169844321884e-1 4.455802082778e-1 7.624804611073e-1 4.435372516317e-1 5.058561626764e-1 1.708397598124e-1 5.074789408808e-1 4.682916103498e-2 3.267328259408e-2 1.685176713052e-3 3.436446467343e-2 4.787674310741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020561345800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996361095665e-1 5.054510394943e-1 4.677066480793e-1 7.621622842358e-1 4.577089653251e-1 5.007474623129e-1 1.809737170159e-1 4.821823811001e-1 4.964612256993e-2 3.470489551687e-2 5.535389078663e-3 2.860278894721e-2 4.550354255765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993693719657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775139469120e-1 5.181191547847e-1 4.357217281566e-1 7.527875451057e-1 4.551597422198e-1 5.121769369695e-1 1.811462685584e-1 4.965643549798e-1 4.708273376930e-2 3.581744954639e-2 3.184048672266e-3 3.121356689749e-2 4.720624308521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017211626702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001145470132e-1 5.052988702645e-1 4.544390318973e-1 7.491335051617e-1 4.823359110916e-1 5.063512647229e-1 1.923349984279e-1 4.660845411510e-1 4.748995041886e-2 3.307029427858e-2 7.470306352551e-3 2.738262444905e-2 4.570578147270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996790594863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020441553253e-1 5.794891245710e-1 3.904805954219e-1 6.108919998790e-1 3.950662250159e-1 5.076398759957e-1 2.908115869757e-1 5.392982373128e-1 6.057893571985e-2 6.489489246369e-2 5.193284388004e-2 5.347853306354e-2 5.018358923902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015473724128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946675828111e-1 5.101095367457e-1 4.651093676976e-1 7.492834918257e-1 4.671481896332e-1 4.993562919842e-1 1.884386997489e-1 4.794072485912e-1 4.788877953870e-2 3.372202206645e-2 7.042388580429e-3 2.702796750156e-2 4.627215740347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984069907243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947423866869e-1 5.837243834156e-1 4.112699486371e-1 5.739312922023e-1 3.978316091594e-1 5.026067289396e-1 2.928097232801e-1 5.477045730714e-1 5.383142112269e-2 5.227697016830e-2 6.392361611623e-2 6.262592069243e-2 4.679133375052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996685313222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058522826787e-1 5.776679936699e-1 4.111640081720e-1 5.942360825453e-1 3.969459983200e-1 5.033428736025e-1 2.914608108462e-1 5.373793272284e-1 5.642064901062e-2 5.811920777845e-2 5.941924315395e-2 5.675750922721e-2 4.791932698892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017570351387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011905939556e-1 5.039534673995e-1 4.608983780291e-1 7.491729691442e-1 4.865280167445e-1 4.992368515210e-1 1.947909223613e-1 4.615380266235e-1 4.699413246766e-2 3.201267794146e-2 8.655838708489e-3 2.740792420439e-2 4.519055228654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994125568326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834333376956e-1 5.162984972575e-1 4.510828478382e-1 7.580317701115e-1 4.454157718439e-1 5.001315216514e-1 1.741206978076e-1 5.051396178471e-1 4.714517350388e-2 3.131258798649e-2 2.761099366093e-3 3.221227683251e-2 4.704036858450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993145821675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794063091025e-1 5.178467728132e-1 4.380547968367e-1 7.521647706385e-1 4.515404555390e-1 5.066314577830e-1 1.812388629448e-1 5.027120738486e-1 4.605526438661e-2 3.297259870035e-2 3.291352093209e-3 3.271235433550e-2 4.851875265336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994696508665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815656195217e-1 5.175878266328e-1 4.415698882492e-1 7.521232124509e-1 4.553122542824e-1 5.036995964452e-1 1.782928209489e-1 5.008243196504e-1 4.574125557092e-2 3.330473557018e-2 3.441567414044e-3 3.257280251279e-2 4.866060941516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994517002419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797410484224e-1 5.177935432005e-1 4.494815640009e-1 7.553503567309e-1 4.438197560227e-1 5.056443003276e-1 1.768068907945e-1 5.015878499851e-1 4.810083464063e-2 3.367893285798e-2 2.741675517649e-3 3.322624467326e-2 4.654400524534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994262514673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837937769459e-1 5.159057072076e-1 4.504243347579e-1 7.611743095259e-1 4.462108023181e-1 4.970645805302e-1 1.723213108589e-1 5.061983128345e-1 4.648885579306e-2 3.206656847832e-2 2.338685533725e-3 3.259920366932e-2 4.767606622002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995456618249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818879974261e-1 5.169378862881e-1 4.455440204263e-1 7.607846215494e-1 4.494451260596e-1 5.060070117860e-1 1.718842041735e-1 5.021358328875e-1 4.747414302832e-2 3.233193898511e-2 1.784297130516e-3 3.209675293697e-2 4.714278557133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994969122527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809632088099e-1 5.167656851409e-1 4.495919733581e-1 7.580967583603e-1 4.474457416023e-1 5.017448556173e-1 1.765856770689e-1 5.006068723502e-1 4.767589007374e-2 3.284974258122e-2 2.462010918434e-3 3.359422737712e-2 4.658647926829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019190645961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988272942531e-1 5.073623447823e-1 4.802604730734e-1 7.573839883091e-1 4.514707551046e-1 4.655162335228e-1 1.838012269229e-1 5.126498151286e-1 4.535307547784e-2 2.528561599347e-2 5.762230581129e-3 3.655802144041e-2 4.895957137113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997062545077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784062448055e-1 5.185278739279e-1 4.444470052952e-1 7.545150853298e-1 4.483696485992e-1 5.064830778103e-1 1.787698607250e-1 5.028737266273e-1 4.812392293029e-2 3.355095375337e-2 2.705192714958e-3 3.369251256565e-2 4.659743999275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995338570389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816692390485e-1 5.167358300697e-1 4.494086225706e-1 7.584935307802e-1 4.432719129448e-1 5.027199669201e-1 1.756234251836e-1 5.035750312808e-1 4.802702156612e-2 3.369731457004e-2 2.496776946333e-3 3.304909022783e-2 4.657080828032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019521149937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998656901895e-1 5.065605638368e-1 4.523256711252e-1 7.581287645336e-1 4.826518944923e-1 5.005644138701e-1 1.846263600059e-1 4.734542466037e-1 4.719923408053e-2 3.354827580695e-2 6.083709629100e-3 2.763836279297e-2 4.687396297059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993942784915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991016649626e-1 5.829560456419e-1 3.910911083580e-1 5.885178943928e-1 4.102698041453e-1 5.375127125977e-1 2.914777535645e-1 5.097733755022e-1 4.932137731675e-2 6.295153720357e-2 5.978002851194e-2 5.613517151360e-2 5.505431120436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996703559645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753854367629e-1 5.198569519323e-1 4.496038166192e-1 7.571027427561e-1 4.438337918837e-1 4.987349531092e-1 1.805460607787e-1 5.053855808754e-1 4.753200209589e-2 3.387201034680e-2 2.515818416220e-3 3.518922463177e-2 4.714516943676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008252207423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882045870378e-1 5.142021859025e-1 4.715603145846e-1 7.549430698553e-1 4.416618712815e-1 4.700963386793e-1 1.833352117072e-1 5.225177542969e-1 4.584518825772e-2 2.540128535954e-2 5.834481260836e-3 3.550020408918e-2 4.914971511103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974411182864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941784624213e-1 5.872777308693e-1 3.974993649411e-1 5.787093932293e-1 3.850287755626e-1 5.447467677726e-1 2.828554020900e-1 5.262390872712e-1 5.040205747894e-2 5.612447469814e-2 6.240993169962e-2 5.757492220850e-2 5.136481262160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036321983769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166733524279e-1 4.971069833867e-1 4.744446202807e-1 7.693508667720e-1 4.713484558503e-1 4.700290115037e-1 1.825831025435e-1 4.947244918580e-1 4.620036737315e-2 2.680469402393e-2 9.337207644239e-3 2.938197231613e-2 4.833685778899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021258206218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956009425586e-1 5.089713060921e-1 4.491519520128e-1 7.690925822287e-1 4.698528970381e-1 4.989443765283e-1 1.754698575518e-1 4.887317096361e-1 4.718806585209e-2 3.617609624821e-2 5.164138128510e-3 2.902934057765e-2 4.788494176447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006323024157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824080988155e-1 5.142806675036e-1 4.439715397886e-1 7.741357400777e-1 4.535551967300e-1 4.997884180646e-1 1.723753491433e-1 4.998153421693e-1 4.662960101262e-2 3.431736544463e-2 1.656691711772e-3 3.564313923649e-2 4.774587445876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999852274689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797624480606e-1 5.165289536400e-1 4.476565042539e-1 7.524622812979e-1 4.552101971573e-1 4.981349831471e-1 1.834181919618e-1 4.987761404151e-1 4.662921660944e-2 3.514346261103e-2 3.202208398583e-3 3.553934652784e-2 4.738834060867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992628303549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777498123778e-1 5.197223271049e-1 4.464647562781e-1 7.510412363054e-1 4.438333772252e-1 5.082114639453e-1 1.793287770094e-1 5.004233789219e-1 4.920721310037e-2 3.379910894438e-2 2.535570836518e-3 3.417047393486e-2 4.614080756508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985173945675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897386482125e-1 5.862664121932e-1 3.847586651616e-1 5.932552445266e-1 3.910308789666e-1 5.468506908837e-1 2.892154285724e-1 5.212760793375e-1 5.062937110315e-2 6.179381825073e-2 5.835638270543e-2 5.666067085078e-2 5.534165491089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981399008422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958984349268e-1 5.853555890808e-1 3.944470630572e-1 5.783451029586e-1 3.939883621681e-1 5.439030189108e-1 2.894334705901e-1 5.202050272683e-1 5.020247142032e-2 5.829463328289e-2 6.484518371678e-2 5.514473396634e-2 5.133591707509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014364758381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934283091810e-1 5.107782571539e-1 4.763079822359e-1 7.605932820077e-1 4.472513656150e-1 4.656388808561e-1 1.823014509713e-1 5.172699251961e-1 4.593712334952e-2 2.504351326916e-2 5.869691662812e-3 3.525728429876e-2 4.868769258352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996537716233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799704731892e-1 5.174458040042e-1 4.482368321774e-1 7.550558980132e-1 4.479725405144e-1 5.029609243295e-1 1.783693704562e-1 5.026828625027e-1 4.778801379552e-2 3.307390729827e-2 2.568638126109e-3 3.378039875734e-2 4.663205306875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997185151239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790056727963e-1 5.185178361398e-1 4.411020412423e-1 7.561344814791e-1 4.434748636841e-1 5.083966814428e-1 1.766855026068e-1 5.099157182638e-1 4.715334049639e-2 3.297084530363e-2 2.068501798041e-3 3.343854475190e-2 4.832112123407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011053563371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915538502459e-1 5.109722804982e-1 4.424146124010e-1 7.530247148361e-1 4.716182485921e-1 5.116577950404e-1 1.849559296656e-1 4.835844973960e-1 4.781184238221e-2 3.315792209375e-2 5.474640627980e-3 2.794357797744e-2 4.688365161463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995069149974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800532953216e-1 5.178042967729e-1 4.505425490996e-1 7.544404862688e-1 4.405714755813e-1 5.060516055145e-1 1.770686238506e-1 5.042323089199e-1 4.831950889604e-2 3.342820437087e-2 2.790278039612e-3 3.329959432850e-2 4.646692300986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994352578374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834496147952e-1 5.167113164183e-1 4.431624547350e-1 7.502513704182e-1 4.569789722019e-1 5.006873024439e-1 1.803621948098e-1 4.996514536641e-1 4.542148992480e-2 3.281066527202e-2 3.987731658452e-3 3.240678497687e-2 4.847122705550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977500871835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945425462136e-1 5.855528946689e-1 4.322202962621e-1 5.480515006114e-1 3.901288780379e-1 4.949543795039e-1 2.984124845178e-1 5.563154510722e-1 5.008760368999e-2 4.376625798303e-2 7.253196383286e-2 6.452244937494e-2 4.641416606631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018056518844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942616415382e-1 5.109360895152e-1 4.665034230084e-1 7.548930477199e-1 4.695298835202e-1 4.957028502357e-1 1.853481004377e-1 4.794889817325e-1 4.734823776626e-2 3.216474006625e-2 7.337439706230e-3 2.782252849976e-2 4.671955509815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998580930522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773849596210e-1 5.194280398281e-1 4.454270012566e-1 7.592520091785e-1 4.448770036213e-1 5.055614713444e-1 1.752553739089e-1 5.071317697876e-1 4.767908506688e-2 3.437698393594e-2 1.955881729741e-3 3.264230646189e-2 4.760904478156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001700448182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812456969640e-1 5.156572869781e-1 4.516621939701e-1 7.612584277730e-1 4.428731942386e-1 5.013418667367e-1 1.794942266685e-1 5.035844816224e-1 4.777487722619e-2 3.444232494711e-2 2.980469085417e-3 3.308780148539e-2 4.629760048693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995407970303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791732283503e-1 5.174504651981e-1 4.419049001793e-1 7.533741493411e-1 4.532651674693e-1 5.068960164720e-1 1.806770935604e-1 4.971739142791e-1 4.737611460577e-2 3.536021551558e-2 3.333190263593e-3 3.255654939484e-2 4.686696567358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019782332675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968129867283e-1 5.068046554439e-1 4.646283751937e-1 7.694077968456e-1 4.507208789884e-1 5.019549204934e-1 1.781083913205e-1 4.881013381029e-1 4.948122217976e-2 3.333678714039e-2 5.651715095578e-3 2.900511848993e-2 4.576814665222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002328229085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829047331932e-1 5.160746311627e-1 4.524816384983e-1 7.628867073152e-1 4.408429698363e-1 5.067906438140e-1 1.720903787551e-1 5.022318738100e-1 4.948675408691e-2 3.669864642802e-2 1.712240750409e-3 3.266469227295e-2 4.546231916188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997601991415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772864232075e-1 5.188144072733e-1 4.486207989727e-1 7.578923881687e-1 4.486542971867e-1 4.994696167927e-1 1.760616386917e-1 5.056635804962e-1 4.672582560922e-2 3.521858625930e-2 2.621419961905e-3 3.286087275647e-2 4.771213603859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015520277115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921574918868e-1 5.109942378203e-1 4.466158675419e-1 7.570570154140e-1 4.784129149304e-1 5.080229289187e-1 1.829053045154e-1 4.777746162770e-1 4.775572931089e-2 3.377519308295e-2 5.830343473865e-3 2.715995779270e-2 4.705867614996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998862040435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814214663858e-1 5.169860335893e-1 4.441354559267e-1 7.625433525706e-1 4.492633639100e-1 5.029538176432e-1 1.739527589403e-1 5.039590519164e-1 4.669925278812e-2 3.352033038948e-2 1.907813844449e-3 3.340695021737e-2 4.811239231328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998017136775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831992056353e-1 5.154098564609e-1 4.442301521048e-1 7.646431658215e-1 4.513536825007e-1 5.024189527961e-1 1.720269799468e-1 5.024309857046e-1 4.674860305140e-2 3.308062764903e-2 2.107749185255e-3 3.295138665460e-2 4.741578926404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998258199380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811479638366e-1 5.167316798748e-1 4.476372162439e-1 7.559112747726e-1 4.431801560699e-1 5.029459835333e-1 1.791347463381e-1 5.078979457716e-1 4.748169681167e-2 3.177547312687e-2 2.807836615851e-3 3.446267436013e-2 4.714355202463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987580967537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936689779377e-1 5.856128730865e-1 3.980136745558e-1 5.940497987419e-1 3.825649450543e-1 5.403471265702e-1 2.879295224661e-1 5.229425738062e-1 5.152524218776e-2 5.859188036879e-2 5.802532922150e-2 6.043005959912e-2 5.387896394066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975296207886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942204164496e-1 5.861043744377e-1 3.787381124276e-1 5.801925595385e-1 4.013445503723e-1 5.516785425425e-1 2.841800489806e-1 5.217989363126e-1 4.838110577670e-2 6.129893124411e-2 6.373054156185e-2 5.074879607148e-2 5.287929216987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015343664684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922654869255e-1 5.099482753440e-1 4.623689786163e-1 7.690058505868e-1 4.494610751256e-1 4.799649116869e-1 1.758492473719e-1 5.156716550228e-1 4.651635062846e-2 2.651604051049e-2 4.142150247274e-3 3.424893440025e-2 4.938470821793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996159646721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765180872569e-1 5.190531507275e-1 4.526693283681e-1 7.523188466410e-1 4.433892522502e-1 4.980284995800e-1 1.804274675519e-1 5.072957262181e-1 4.733994216648e-2 3.475260991533e-2 2.907089188808e-3 3.453600612908e-2 4.692364072785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021507486613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004645794921e-1 5.059108429347e-1 4.613491889899e-1 7.659429566472e-1 4.562062630538e-1 4.801277557612e-1 1.763854653726e-1 5.115526960296e-1 4.623530984782e-2 2.677878676226e-2 3.786765480805e-3 3.684066239417e-2 4.992621384702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016112385417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969170592484e-1 5.083749814735e-1 4.425127397687e-1 7.668616232962e-1 4.681680592188e-1 5.109609745449e-1 1.751554820196e-1 4.850351985869e-1 4.891454316671e-2 3.344357691532e-2 3.463104126432e-3 2.939026180187e-2 4.691478125011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997926347794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792767967006e-1 5.174702391691e-1 4.503062508730e-1 7.617826703563e-1 4.395601142732e-1 5.048480977573e-1 1.758935270658e-1 5.047874415301e-1 4.848627815721e-2 3.433112169302e-2 2.146220044005e-3 3.288367440928e-2 4.615391576491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997821472439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792467509505e-1 5.177093436512e-1 4.406301275013e-1 7.631368706969e-1 4.477283676337e-1 5.052971772389e-1 1.722328920625e-1 5.079883934355e-1 4.682594629648e-2 3.458815222729e-2 1.693400538557e-3 3.265130230418e-2 4.809274790184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985514121492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860088925622e-1 5.865522255669e-1 4.038201134601e-1 5.893096575670e-1 3.831842658086e-1 5.337339312485e-1 2.978905161681e-1 5.201425985407e-1 5.202915837749e-2 5.923614076708e-2 5.852541720683e-2 6.080784327451e-2 5.427336094432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014270794522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970818811841e-1 5.074943067895e-1 4.513078691074e-1 7.557093453920e-1 4.671718615051e-1 5.025153906855e-1 1.834660492355e-1 4.868913817778e-1 4.746752245417e-2 3.292647583635e-2 5.117987354980e-3 2.959237255795e-2 4.752835064148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992638209855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769324122068e-1 5.196611411193e-1 4.417460994372e-1 7.533298728266e-1 4.448049259170e-1 5.087678097755e-1 1.785200681590e-1 5.055561217587e-1 4.803664149202e-2 3.325916930418e-2 2.591386201834e-3 3.268512286503e-2 4.674743879181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992902350482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767892628893e-1 5.185939081784e-1 4.512863999029e-1 7.530442689323e-1 4.355808982797e-1 5.009305688682e-1 1.808062630192e-1 5.126015964682e-1 4.781784896073e-2 3.227428124667e-2 2.829573159261e-3 3.354203745793e-2 4.680544311883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017310390660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967972048079e-1 5.079158339886e-1 4.466598468453e-1 7.512039418545e-1 4.819711397810e-1 5.068632332404e-1 1.901177863353e-1 4.743904438886e-1 4.710370732474e-2 3.373433143684e-2 7.332031742091e-3 2.639524777766e-2 4.682564163701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976727202565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893442652338e-1 5.868439050450e-1 3.823839782443e-1 5.659502419208e-1 4.128692980200e-1 5.480942661198e-1 2.985284914022e-1 5.135231927635e-1 4.805133326724e-2 6.168243610916e-2 6.737843547030e-2 5.057368019090e-2 5.150367877838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015117622705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939750425134e-1 5.097725101510e-1 4.638131085322e-1 7.615394225331e-1 4.454311724028e-1 4.811266476249e-1 1.783823907678e-1 5.190121551117e-1 4.659530359140e-2 2.631454699991e-2 4.722747504943e-3 3.557691283680e-2 4.885566213476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997438051482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798981804907e-1 5.181918990008e-1 4.431960204049e-1 7.561341959865e-1 4.427471541854e-1 5.066115063739e-1 1.792151310338e-1 5.050278555967e-1 4.815016882752e-2 3.326664581280e-2 2.841313949956e-3 3.503266445588e-2 4.712531536307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994232597904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787547124996e-1 5.185291525205e-1 4.449770252002e-1 7.598520187534e-1 4.483462617996e-1 5.064370487790e-1 1.728583460651e-1 5.031392066896e-1 4.745881573688e-2 3.232718197068e-2 1.956975731815e-3 3.249841566071e-2 4.709743649695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999556329320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819472911048e-1 5.164890819443e-1 4.506193775765e-1 7.566817193443e-1 4.477895584657e-1 4.986373118002e-1 1.798119496469e-1 5.041021191270e-1 4.660915141442e-2 3.240231903565e-2 3.216663349376e-3 3.351927908222e-2 4.773050742820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999169970335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831185220114e-1 5.154145395211e-1 4.543746849977e-1 7.544628157065e-1 4.438946907923e-1 4.948505268515e-1 1.807641764083e-1 5.069025757602e-1 4.719594751793e-2 3.225971872161e-2 3.901578882598e-3 3.498643537418e-2 4.704375778941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018013113648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991671107648e-1 5.060886097315e-1 4.886365319601e-1 7.458669456552e-1 4.504054160705e-1 4.556766998385e-1 1.946836801110e-1 5.162115060752e-1 4.484050456199e-2 2.440711023976e-2 8.115491795841e-3 3.610367748955e-2 4.780982935411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992299671692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805525625061e-1 5.178655255363e-1 4.413414106682e-1 7.504631121919e-1 4.491009142637e-1 5.027807125478e-1 1.790591910223e-1 5.063699237863e-1 4.591807806371e-2 3.260733914869e-2 2.921993460988e-3 3.428570184291e-2 4.903320665325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995787309047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815702137801e-1 5.172059316637e-1 4.494451629102e-1 7.616278345407e-1 4.450956767757e-1 5.027984747698e-1 1.716514044874e-1 5.048282719795e-1 4.765079641595e-2 3.202040283243e-2 2.130500872401e-3 3.284303199514e-2 4.691960602406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997722972843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827002659483e-1 5.155122159220e-1 4.542443571982e-1 7.568528352172e-1 4.488508195861e-1 4.970471977487e-1 1.789780233479e-1 5.002258252130e-1 4.751399058479e-2 3.162513972015e-2 3.666711723368e-3 3.428917508044e-2 4.621641555273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997286892073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829157754607e-1 5.159965296790e-1 4.479780745809e-1 7.567032880961e-1 4.471864615213e-1 5.002534709745e-1 1.784457607402e-1 5.057714471947e-1 4.686897834084e-2 3.109563969551e-2 3.605858870685e-3 3.322642412769e-2 4.723918279095e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997395297949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213791606204e0 4.011743104958e-1 1.175085901471e0 1.139296904296e0 1.873515436406e0 1.411075913057e-1 7.582368782992e-2 -7.007012521133e-2 5.237425341735e-3 1.669368419183e-2 1.255686829923e-2 9.576006076855e-3 3.606001242823e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993426810611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216245638957e0 3.994704578334e-1 1.692951898289e0 1.131368139485e0 1.355930323911e0 -1.419153026840e-2 7.440308916680e-2 8.971826366571e-2 4.062563802026e-3 1.121980604805e-2 1.263275976819e-2 1.473525353030e-2 4.880146422213e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981941958348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198704258008e0 4.099730574903e-1 1.697250279571e0 1.128411609579e0 1.340001773682e0 -1.196149989036e-2 7.573324032840e-2 9.618050365522e-2 3.884482916108e-3 1.138593603428e-2 1.281298512316e-2 1.500395673357e-2 4.561375118045e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991068792344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204582186119e0 4.061753009369e-1 1.161523171306e0 1.143100635276e0 1.871903596476e0 1.462543980174e-1 7.709738538803e-2 -6.758468805737e-2 5.098691207981e-3 1.725712939675e-2 1.246662211009e-2 9.770849473855e-3 3.423514694335e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994670841291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224533411608e0 3.954773304793e-1 1.693957956978e0 1.138251308178e0 1.345905288201e0 -1.420772992128e-2 7.494512735615e-2 8.871524691034e-2 4.011193187508e-3 1.108897822767e-2 1.254399504274e-2 1.468909076034e-2 4.759644283161e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987935630637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206973706475e0 4.045764034369e-1 1.690475543738e0 1.128514038954e0 1.348891418242e0 -1.080349523301e-2 7.641108470413e-2 9.490234806339e-2 4.206290939016e-3 1.125549334880e-2 1.289786631592e-2 1.478637219279e-2 4.848559459936e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996657594734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230102356713e0 3.929767226873e-1 1.171522162407e0 1.143597201528e0 1.866816081282e0 1.388703686239e-1 7.339078819819e-2 -6.743750121249e-2 5.063664769261e-3 1.619947501288e-2 1.268419544454e-2 9.053627572257e-3 3.818451708396e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992038175751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216506141987e0 4.017628530939e-1 1.660662577440e0 1.124945962193e0 1.390337255659e0 -5.120418562070e-3 7.647747955432e-2 7.856226475915e-2 3.769285142358e-3 1.145345786414e-2 1.246546067670e-2 1.542258384258e-2 4.793272100500e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947666990737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.153898439866e0 4.343154544996e-1 1.113922138464e0 1.115297364051e0 1.838528584325e0 1.944438728719e-1 8.827166378469e-2 -4.308967846527e-2 5.383492520814e-3 1.750360801417e-2 1.534385255322e-2 9.569903752594e-3 4.278294498756e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982961865617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201764730989e0 4.091678249405e-1 1.667880626572e0 1.127293920357e0 1.362946419808e0 -4.100250170109e-3 7.985680402755e-2 8.959001709655e-2 3.995723277859e-3 1.146361381930e-2 1.256971351435e-2 1.559891069396e-2 4.933810691903e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983558221104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208733217335e0 4.054318164705e-1 1.678977946303e0 1.119665534336e0 1.372017718855e0 -8.301420761788e-3 7.618251010084e-2 8.359202269085e-2 3.786148717552e-3 1.138967986024e-2 1.249540203049e-2 1.508806869152e-2 4.499576474265e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981507455103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200000951961e0 4.092478526834e-1 1.708873493998e0 1.115452864540e0 1.332588599342e0 -1.298785654938e-2 7.803260286734e-2 1.018862700877e-1 4.112049158545e-3 1.124347490311e-2 1.312354447351e-2 1.507241166397e-2 4.861195973549e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970265448040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187702223752e0 4.171884851037e-1 1.675537039665e0 1.117760694879e0 1.345198252324e0 -3.637605493316e-3 7.961302918974e-2 1.023345304906e-1 4.050396116250e-3 1.159424070760e-2 1.305952298848e-2 1.519725407071e-2 4.667384246714e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964576556954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174694975966e0 4.235085746270e-1 1.676503916234e0 1.113219689930e0 1.336541434572e0 1.773277393122e-4 8.125833854311e-2 1.094385344753e-1 4.072623677514e-3 1.153048245191e-2 1.370091333093e-2 1.516142351156e-2 4.768321895893e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004128376971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237258424258e0 3.887260141892e-1 1.693469578745e0 1.150718148978e0 1.356730231844e0 -1.788173682091e-2 7.010545958988e-2 7.877369918191e-2 3.934227224853e-3 1.094721747080e-2 1.213343715338e-2 1.437835834918e-2 4.835316808159e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979652418562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202122835151e0 4.078771174279e-1 1.156018113177e0 1.127070991908e0 1.853400688635e0 1.593141997123e-1 8.003708887291e-2 -5.523373155554e-2 5.308872031366e-3 1.681986621450e-2 1.359117731134e-2 9.198753383570e-3 4.126446294099e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983491158708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207288926337e0 4.051038953147e-1 1.168108180914e0 1.130789028731e0 1.853765028378e0 1.541010519357e-1 7.648708898420e-2 -6.049473479131e-2 5.283426828114e-3 1.648407764399e-2 1.332569964824e-2 9.250156314901e-3 3.999332468872e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965745236216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176371822814e0 4.222239709445e-1 1.669103111553e0 1.126844630040e0 1.330010840940e0 2.280292208521e-3 8.016906311211e-2 1.093407935723e-1 4.254605338487e-3 1.158159446628e-2 1.362208126611e-2 1.510253306038e-2 4.839896901024e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.155334706669e-2" y3="-1.327769416973e-2" z3="2.644021507463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189711874441e0" y3="6.948945361946e-1" z3="-9.937572338028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152664737823e0" y3="2.141971607944e0" z3="-3.524152669420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.326209370671e-2" y3="2.892602796588e0" z3="5.214620806942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515455738922e0" y3="-2.398472341783e-3" z3="6.589834340404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270054435208e0" y3="6.824109949924e-1" z3="-2.323345257410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277915601960e0" y3="2.195354792000e0" z3="-1.575254511604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517692969830e0" y3="2.870665182613e0" z3="1.520847865037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952043174133e0" y3="1.809552494964e-2" z3="3.390540911635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710168600082e0" y3="7.217876262304e-1" z3="-1.517379803313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688406289905e0" y3="2.145349737828e0" z3="-2.068780769614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908147215427e0" y3="2.892133882739e0" z3="-2.274415850032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378196965490e0" y3="-1.462469221303e-2" z3="-5.123534279790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181773200333e0" y3="6.895493282763e-1" z3="-1.305097656381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213199395826e0" y3="2.141519512068e0" z3="-3.613678372451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401544260530e0" y3="2.872536480786e0" z3="3.978978574618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882479086522e0" y3="-1.687166485594e-2" z3="1.048902675944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650066768089e0" y3="6.851969623525e-1" z3="-2.282451661859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661087311624e0" y3="2.187318563666e0" z3="-8.142467492094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864672151650e0" y3="2.853174728456e0" z3="3.795017429532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230309745929e1" y3="-1.057058200848e-2" z3="2.246254185905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646401183e1" y3="7.015583968592e-1" z3="2.283880248723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106583627056e1" y3="2.139075796080e0" z3="3.674029907200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227612707078e1" y3="2.862261479253e0" z3="4.045150288842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471870839437e1" y3="1.657508826671e-2" z3="-4.285055724171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351679315011e1" y3="6.937326030565e-1" z3="1.110938811897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347052903651e1" y3="2.150381374182e0" z3="-5.077210711401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474222414351e1" y3="2.903604796783e0" z3="-1.393781337782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724266422517e1" y3="-2.756348414067e-2" z3="-3.489069595953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593642572404e1" y3="7.388641420898e-1" z3="-4.104820433467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599340959024e1" y3="2.169632920947e0" z3="-1.594304379842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719309846860e1" y3="2.837155563876e0" z3="-8.358276759505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969426151775e1" y3="2.521955937092e-2" z3="-5.300876023472e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846819325874e1" y3="7.404692950256e-1" z3="-1.558081526817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842646881958e1" y3="2.118359283445e0" z3="-1.680369923870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966064238758e1" y3="2.881046298305e0" z3="-3.015154924275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478656304709e-2" y3="4.245069969859e0" z3="3.292311086811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235197559577e0" y3="4.957730513356e0" z3="3.482779605282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231143381733e0" y3="6.384831970686e0" z3="5.149299010849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.308482583909e-4" y3="7.092906152046e0" z3="5.664920898200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497829546460e0" y3="4.272032982027e0" z3="3.779102003886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256382691450e0" y3="4.975499134368e0" z3="4.719122779294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244737676004e0" y3="6.374433722883e0" z3="5.478079843795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477683036616e0" y3="7.110717877497e0" z3="4.190188831449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936019723943e0" y3="4.285327991885e0" z3="1.870845381546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722403605684e0" y3="4.977366521482e0" z3="3.857774265855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732603415052e0" y3="6.400840200992e0" z3="3.478502739040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927067008586e0" y3="7.068867322677e0" z3="8.523928984617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388040090800e0" y3="4.237369305289e0" z3="2.549331090328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152173622572e0" y3="4.960729574940e0" z3="2.348630798359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165471760001e0" y3="6.381333800651e0" z3="1.694369525253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390854957440e0" y3="7.049630869946e0" z3="8.259648771619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844647617398e0" y3="4.255205387905e0" z3="5.515589290916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612898988361e0" y3="4.953910856042e0" z3="4.381947374929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608818042541e0" y3="6.359919816372e0" z3="3.138921524294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848638410253e0" y3="7.051419422633e0" z3="2.832491495533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229626860816e1" y3="4.257212741960e0" z3="5.438530628277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107162931364e1" y3="4.970836092730e0" z3="6.340028558731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105560555204e1" y3="6.392307459428e0" z3="5.055054110007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230431793227e1" y3="7.118184583771e0" z3="4.198896170658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475438515534e1" y3="4.305651370191e0" z3="2.511692326338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354407563145e1" y3="4.984275818616e0" z3="4.686012609003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354240069898e1" y3="6.397968805157e0" z3="4.975620595537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477173188950e1" y3="7.098626627315e0" z3="3.685383558223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722011829805e1" y3="4.268936229301e0" z3="5.997118623688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598523757714e1" y3="4.988549242832e0" z3="1.957367096995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597739159969e1" y3="6.388902611798e0" z3="2.483708181718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718740720594e1" y3="7.128688692030e0" z3="-5.941806230822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967873735979e1" y3="4.273991619541e0" z3="1.275600738707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843694475755e1" y3="4.938997994654e0" z3="1.421502973116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848445791753e1" y3="6.385001789491e0" z3="-1.884208120585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968742358629e1" y3="7.108132428960e0" z3="3.581345334142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.662424872842e-2" y3="8.492014362460e0" z3="4.110008239863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225267574854e0" y3="9.223258505511e0" z3="3.818452780463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228639618554e0" y3="1.065642601355e1" z3="2.550006808243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.147038501181e-2" y3="1.137757373886e1" z3="5.194890904460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454325368920e0" y3="8.474184382720e0" z3="2.112667795573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199893367658e0" y3="9.166244473166e0" z3="1.877288091028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218811513519e0" y3="1.063832649690e1" z3="-2.058569964216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490660534904e0" y3="1.135618249737e1" z3="-1.065574190932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898232225386e0" y3="8.458022397803e0" z3="-3.619007178343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631686638258e0" y3="9.203075604650e0" z3="-2.466780124571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687717979567e0" y3="1.065275241058e1" z3="-2.230360492571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915225544239e0" y3="1.133565602200e1" z3="1.274817457089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417035976611e0" y3="8.472887062862e0" z3="-2.411992451742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157033847378e0" y3="9.234800725561e0" z3="-3.995172564648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153099466552e0" y3="1.064692963047e1" z3="3.495311691666e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362465827372e0" y3="1.131658970267e1" z3="1.756735124119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838918855408e0" y3="8.451684494518e0" z3="-1.426905704536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621826794132e0" y3="9.220910606086e0" z3="4.363681242888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613041626089e0" y3="1.059356881172e1" z3="1.235734952037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857757261853e0" y3="1.131241811572e1" z3="1.531428551306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232387483039e1" y3="8.452362104785e0" z3="5.843220525606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111231456810e1" y3="9.192138992437e0" z3="-2.815997921270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108310022584e1" y3="1.064268657014e1" z3="-2.751406406261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228573271803e1" y3="1.134646045414e1" z3="4.598193595660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479551035459e1" y3="8.495635157691e0" z3="1.038003523897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355807884011e1" y3="9.123706408708e0" z3="-2.494001494975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353764248132e1" y3="1.069131168938e1" z3="-2.959390490525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477529519481e1" y3="1.138083242508e1" z3="-2.114533810453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721470730583e1" y3="8.560119663584e0" z3="1.875384523633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598659725592e1" y3="9.239022210419e0" z3="8.494434958330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598977107214e1" y3="1.066661117794e1" z3="1.004050774646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722502825796e1" y3="1.134169091048e1" z3="1.123167137964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966195332216e1" y3="8.515104699231e0" z3="3.831457572116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604255765e1" y3="9.232838873653e0" z3="3.023799046599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842773593211e1" y3="1.065801973526e1" z3="2.885871324030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967176451169e1" y3="1.136605969602e1" z3="2.805673470955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.259689746098e-3" y3="1.275706960209e1" z3="-3.726504750079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205897621948e0" y3="1.350066593119e1" z3="1.142194263481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227676971670e0" y3="1.490790670193e1" z3="4.046868378432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.829191859119e-2" y3="1.564151644660e1" z3="-3.328328932280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493423583828e0" y3="1.275181790561e1" z3="5.800633035275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259688715165e0" y3="1.344877609068e1" z3="-2.991805507146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279670898366e0" y3="1.492595911117e1" z3="-3.626787919002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490157179300e0" y3="1.562717937462e1" z3="7.925063465280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911911639715e0" y3="1.274823077761e1" z3="3.008569601509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690112904360e0" y3="1.346312900707e1" z3="2.193332854931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681994763622e0" y3="1.490166648078e1" z3="2.459025148950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912407154971e0" y3="1.560159384377e1" z3="3.527972628608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372143788181e0" y3="1.273744032003e1" z3="3.410518365733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147236555815e0" y3="1.345387513579e1" z3="3.849003702599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151898756609e0" y3="1.487371993758e1" z3="3.781767856079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379782502514e0" y3="1.554946634032e1" z3="2.615688252436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846456380232e0" y3="1.272366807259e1" z3="2.413276785382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599449439938e0" y3="1.344254132924e1" z3="2.995047782131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584002559131e0" y3="1.484648118550e1" z3="2.184044232828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806121005335e0" y3="1.557295717555e1" z3="-1.568972070438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229378930298e1" y3="1.273872443091e1" z3="2.648022095602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106530869611e1" y3="1.341559284616e1" z3="2.390306082624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109313285295e1" y3="1.483073265305e1" z3="-9.561310618601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233510164769e1" y3="1.556508777759e1" z3="4.882534924237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472989224930e1" y3="1.277740105857e1" z3="1.682321340858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352793547248e1" y3="1.346680526257e1" z3="2.729961244451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352233792430e1" y3="1.490331524361e1" z3="2.390005141652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477079833099e1" y3="1.563476023492e1" z3="3.119560950619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725345433189e1" y3="1.278310288181e1" z3="-8.610410401428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596428628204e1" y3="1.353149800722e1" z3="-2.197275197604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599561378002e1" y3="1.494609783490e1" z3="3.275771554071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875017387e1" y3="1.562625935739e1" z3="3.897711286786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968312894514e1" y3="1.278978748272e1" z3="2.417175052315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847734975510e1" y3="1.351018963727e1" z3="2.195753528970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846202554749e1" y3="1.490619765899e1" z3="3.123372696314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969122868247e1" y3="1.561685894326e1" z3="2.592369930574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.461909070183e-4" y3="1.710491530373e1" z3="-1.071096174251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231080908149e0" y3="1.777296324971e1" z3="2.982213015524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217728122474e0" y3="1.918469044304e1" z3="3.221075302469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955139998919e-2" y3="1.987775806660e1" z3="2.292794638596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473214664113e0" y3="1.702896110066e1" z3="2.351934550126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267439411926e0" y3="1.777411822392e1" z3="1.644578356787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262446016172e0" y3="1.915735381006e1" z3="2.573754309682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503000609583e0" y3="1.987005703377e1" z3="2.658029477229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901172765153e0" y3="1.700473378485e1" z3="3.258078591598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702396900473e0" y3="1.773178003781e1" z3="3.643340415016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716303292146e0" y3="1.916108477935e1" z3="3.154033462734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946052778413e0" y3="1.987801054808e1" z3="2.088055363773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398247581595e0" y3="1.697617156194e1" z3="-7.758035405221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120120476518e0" y3="1.772789272252e1" z3="-6.118596677369e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162062532128e0" y3="1.917502812198e1" z3="1.653975173530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382645729459e0" y3="1.985196652520e1" z3="9.616558340818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850051902167e0" y3="1.703179928637e1" z3="1.857591391283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642618588863e0" y3="1.773248141918e1" z3="7.683976988654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629855576265e0" y3="1.913109975187e1" z3="9.414715797139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860365907504e0" y3="1.983332412831e1" z3="1.232635459608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230509044773e1" y3="1.698420562586e1" z3="-2.784143213875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106191366368e1" y3="1.771808065719e1" z3="-3.724214896016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108196556013e1" y3="1.912088367914e1" z3="8.344239017504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231316515684e1" y3="1.984810703049e1" z3="1.157011544914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479185653440e1" y3="1.703141722974e1" z3="2.284416928596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358849570007e1" y3="1.774107186291e1" z3="-1.839548281176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354423234280e1" y3="1.917955851836e1" z3="3.998010056566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475536807019e1" y3="1.987692869896e1" z3="3.579698703573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722492195612e1" y3="1.704489236029e1" z3="4.406060316544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599862658838e1" y3="1.774737632346e1" z3="3.218671388209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600503778847e1" y3="1.916277778680e1" z3="1.235381866815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721631915149e1" y3="1.984190343832e1" z3="7.265868996627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968596951995e1" y3="1.705444852447e1" z3="3.577095642668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845252259893e1" y3="1.776130738813e1" z3="4.336279649468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844497282576e1" y3="1.917110766962e1" z3="2.936853404253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967203117200e1" y3="1.989211321473e1" z3="2.325043516864e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.262163522217e-1" y3="1.653667973552e1" z3="-1.465227901355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674773429883e0" y3="1.729249908386e1" z3="-1.298787767092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304220023197e1" y3="1.733980228959e1" z3="-1.481752862465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389857377652e0" y3="1.414643558925e1" z3="-1.583617385673e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042160613570e1" y3="1.510958790998e1" z3="-1.387507941234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660146030173e1" y3="1.324311164890e1" z3="-1.305035785676e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147591818401e0" y3="9.757105932979e0" z3="-1.352527345456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906425708620e0" y3="8.863757409867e0" z3="-1.579141646164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352453516469e1" y3="9.878112404549e0" z3="-1.478977861602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104091535071e0" y3="8.727191740837e0" z3="-1.548694597587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043528251863e1" y3="8.705819906989e0" z3="-1.470393328949e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788127925677e1" y3="6.774256348207e0" z3="-1.289629401783e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767053254819e0" y3="2.627233051059e0" z3="-1.570828359602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.523878522635e0" y3="2.634325972707e0" z3="-1.528335371527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393786217754e1" y3="2.625802779936e0" z3="-1.352545050109e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284690889911e0" y3="1.478968266869e0" z3="-1.438303202250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766922456921e0" y3="1.527912228376e0" z3="-1.398455508763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657625755253e1" y3="2.455449035212e-1" z3="-1.611153206669e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0116,-.0133,.0264;-1.1897,.6949,-.0994;-1.1527,2.142,-.3524;.0333,2.8926,.0521;2.5155,-.0024,.0659;1.2701,.6824,-.2323;1.2779,2.1954,-.1575;2.5177,2.8707,.1521;4.952,.0181,.0339;3.7102,.7218,-.0152;3.6884,2.1453,-.0207;4.9081,2.8921,-.2274;7.3782,-.0146,-.0512;6.1818,.6895,-.1305;6.2132,2.1415,-.3614;7.4015,2.8725,.0398;9.8825,-.0169,.1049;8.6501,.6852,-.2282;8.6611,2.1873,-.0814;9.8647,2.8532,.3795;12.3031,-.0106,.2246;11.0665,.7016,.2284;11.0658,2.1391,.3674;12.2761,2.8623,.4045;14.7187,.0166,-.0429;13.5168,.6937,.1111;13.4705,2.1504,-.0508;14.7422,2.9036,-.1394;17.2427,-.0276,-.3489;15.9364,.7389,-.4105;15.9934,2.1696,-.1594;17.1931,2.8372,-.0836;19.6943,.0252,-.0005;18.4682,.7405,-.1558;18.4265,2.1184,-.168;19.6606,2.881,-.3015;.0148,4.2451,.3292;-1.2352,4.9577,.3483;-1.2311,6.3848,.5149;-.0006,7.0929,.5665;2.4978,4.272,.3779;1.2564,4.9755,.4719;1.2447,6.3744,.5478;2.4777,7.1107,.419;4.936,4.2853,.1871;3.7224,4.9774,.3858;3.7326,6.4008,.3479;4.9271,7.0689,.0852;7.388,4.2374,.2549;6.1522,4.9607,.2349;6.1655,6.3813,.1694;7.3909,7.0496,.0826;9.8446,4.2552,.5516;8.6129,4.9539,.4382;8.6088,6.3599,.3139;9.8486,7.0514,.2832;12.2963,4.2572,.5439;11.0716,4.9708,.634;11.0556,6.3923,.5055;12.3043,7.1182,.4199;14.7544,4.3057,.2512;13.5441,4.9843,.4686;13.5424,6.398,.4976;14.7717,7.0986,.3685;17.2201,4.2689,.06;15.9852,4.9885,.1957;15.9774,6.3889,.2484;17.1874,7.1287,-.0594;19.6787,4.274,.1276;18.4369,4.939,.1422;18.4845,6.385,-.0188;19.6874,7.1081,.3581;-.0266,8.492,.411;-1.2253,9.2233,.3818;-1.2286,10.6564,.255;-.0215,11.3776,.0519;2.4543,8.4742,.2113;1.1999,9.1662,.0188;1.2188,10.6383,-.2059;2.4907,11.3562,-.0107;4.8982,8.458,-.3619;3.6317,9.2031,-.2467;3.6877,10.6528,-.0223;4.9152,11.3357,.1275;7.417,8.4729,-.2412;6.157,9.2348,-.3995;6.1531,10.6469,.0035;7.3625,11.3166,.1757;9.8389,8.4517,-.1427;8.6218,9.2209,.0436;8.613,10.5936,.1236;9.8578,11.3124,.1531;12.3239,8.4524,.0584;11.1123,9.1921,-.2816;11.0831,10.6427,-.0275;12.2857,11.3465,.046;14.7955,8.4956,.1038;13.5581,9.1237,-.2494;13.5376,10.6913,-.2959;14.7753,11.3808,-.0211;17.2147,8.5601,.1875;15.9866,9.239,.0849;15.9898,10.6666,.01;17.225,11.3417,.1123;19.662,8.5151,.3831;18.426,9.2328,.3024;18.4277,10.658,.2886;19.6718,11.3661,.2806;-.0073,12.7571,-.0373;-1.2059,13.5007,.1142;-1.2277,14.9079,.0405;-.0183,15.6415,-.3328;2.4934,12.7518,.058;1.2597,13.4488,-.2992;1.2797,14.926,-.3627;2.4902,15.6272,.0793;4.9119,12.7482,.3009;3.6901,13.4631,.2193;3.682,14.9017,.2459;4.9124,15.6016,.3528;7.3721,12.7374,.3411;6.1472,13.4539,.3849;6.1519,14.8737,.3782;7.3798,15.5495,.2616;9.8465,12.7237,.2413;8.5994,13.4425,.2995;8.584,14.8465,.2184;9.8061,15.573,-.1569;12.2938,12.7387,.2648;11.0653,13.4156,.239;11.0931,14.8307,-.0956;12.3351,15.5651,.0488;14.7299,12.7774,.1682;13.5279,13.4668,.273;13.5223,14.9033,.239;14.7708,15.6348,.312;17.2535,12.7831,-.0861;15.9643,13.5315,-.022;15.9956,14.9461,.3276;17.2188,15.6263,.3898;19.6831,12.7898,.2417;18.4773,13.5102,.2196;18.462,14.9062,.3123;19.6912,15.6169,.2592;.0001,17.1049,-.1071;-1.2311,17.773,.2982;-1.2177,19.1847,.3221;.0196,19.8778,.2293;2.4732,17.029,.2352;1.2674,17.7741,.1645;1.2624,19.1574,.2574;2.503,19.8701,.2658;4.9012,17.0047,.3258;3.7024,17.7318,.3643;3.7163,19.1611,.3154;4.9461,19.878,.2088;7.3982,16.9762,-.0776;6.1201,17.7279,-.0061;6.1621,19.175,.1654;7.3826,19.852,.0962;9.8501,17.0318,.0186;8.6426,17.7325,.0768;8.6299,19.1311,.0941;9.8604,19.8333,.1233;12.3051,16.9842,-.2784;11.0619,17.7181,-.0372;11.082,19.1209,.0834;12.3132,19.8481,.1157;14.7919,17.0314,.2284;13.5885,17.7411,-.184;13.5442,19.1796,.04;14.7554,19.8769,.0358;17.2249,17.0449,.4406;15.9986,17.7474,.3219;16.005,19.1628,.1235;17.2163,19.8419,.0727;19.686,17.0544,.3577;18.4525,17.7613,.4336;18.445,19.1711,.2937;19.672,19.8921,.2325;-.1262,16.5367,-1.4652;6.6748,17.2925,-1.2988;13.0422,17.3398,-1.4818;1.3899,14.1464,-1.5836;10.4216,15.1096,-1.3875;16.6015,13.2431,-1.305;1.1476,9.7571,-1.3525;6.9064,8.8638,-1.5791;13.5245,9.8781,-1.479;4.1041,8.7272,-1.5487;10.4353,8.7058,-1.4704;17.8813,6.7743,-1.2896;-1.7671,2.6272,-1.5708;5.5239,2.6343,-1.5283;13.9379,2.6258,-1.3525;1.2847,1.479,-1.4383;8.7669,1.5279,-1.3985;16.5763,.2455,-1.6112;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="155">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.155334706669e-2" y3="-1.327769416973e-2" z3="2.644021507463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189711874441e0" y3="6.948945361946e-1" z3="-9.937572338028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152664737823e0" y3="2.141971607944e0" z3="-3.524152669420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.326209370671e-2" y3="2.892602796588e0" z3="5.214620806942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515455738922e0" y3="-2.398472341783e-3" z3="6.589834340404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270054435208e0" y3="6.824109949924e-1" z3="-2.323345257410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277915601960e0" y3="2.195354792000e0" z3="-1.575254511604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517692969830e0" y3="2.870665182613e0" z3="1.520847865037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952043174133e0" y3="1.809552494964e-2" z3="3.390540911635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710168600082e0" y3="7.217876262304e-1" z3="-1.517379803313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688406289905e0" y3="2.145349737828e0" z3="-2.068780769614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908147215427e0" y3="2.892133882739e0" z3="-2.274415850032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378196965490e0" y3="-1.462469221303e-2" z3="-5.123534279790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181773200333e0" y3="6.895493282763e-1" z3="-1.305097656381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213199395826e0" y3="2.141519512068e0" z3="-3.613678372451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401544260530e0" y3="2.872536480786e0" z3="3.978978574618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882479086522e0" y3="-1.687166485594e-2" z3="1.048902675944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650066768089e0" y3="6.851969623525e-1" z3="-2.282451661859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661087311624e0" y3="2.187318563666e0" z3="-8.142467492094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864672151650e0" y3="2.853174728456e0" z3="3.795017429532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230309745929e1" y3="-1.057058200848e-2" z3="2.246254185905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646401183e1" y3="7.015583968592e-1" z3="2.283880248723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106583627056e1" y3="2.139075796080e0" z3="3.674029907200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227612707078e1" y3="2.862261479253e0" z3="4.045150288842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471870839437e1" y3="1.657508826671e-2" z3="-4.285055724171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351679315011e1" y3="6.937326030565e-1" z3="1.110938811897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347052903651e1" y3="2.150381374182e0" z3="-5.077210711401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474222414351e1" y3="2.903604796783e0" z3="-1.393781337782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724266422517e1" y3="-2.756348414067e-2" z3="-3.489069595953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593642572404e1" y3="7.388641420898e-1" z3="-4.104820433467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599340959024e1" y3="2.169632920947e0" z3="-1.594304379842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719309846860e1" y3="2.837155563876e0" z3="-8.358276759505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969426151775e1" y3="2.521955937092e-2" z3="-5.300876023472e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846819325874e1" y3="7.404692950256e-1" z3="-1.558081526817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842646881958e1" y3="2.118359283445e0" z3="-1.680369923870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966064238758e1" y3="2.881046298305e0" z3="-3.015154924275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478656304709e-2" y3="4.245069969859e0" z3="3.292311086811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235197559577e0" y3="4.957730513356e0" z3="3.482779605282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231143381733e0" y3="6.384831970686e0" z3="5.149299010849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.308482583909e-4" y3="7.092906152046e0" z3="5.664920898200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497829546460e0" y3="4.272032982027e0" z3="3.779102003886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256382691450e0" y3="4.975499134368e0" z3="4.719122779294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244737676004e0" y3="6.374433722883e0" z3="5.478079843795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477683036616e0" y3="7.110717877497e0" z3="4.190188831449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936019723943e0" y3="4.285327991885e0" z3="1.870845381546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722403605684e0" y3="4.977366521482e0" z3="3.857774265855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732603415052e0" y3="6.400840200992e0" z3="3.478502739040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927067008586e0" y3="7.068867322677e0" z3="8.523928984617e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388040090800e0" y3="4.237369305289e0" z3="2.549331090328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152173622572e0" y3="4.960729574940e0" z3="2.348630798359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165471760001e0" y3="6.381333800651e0" z3="1.694369525253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390854957440e0" y3="7.049630869946e0" z3="8.259648771619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844647617398e0" y3="4.255205387905e0" z3="5.515589290916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612898988361e0" y3="4.953910856042e0" z3="4.381947374929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608818042541e0" y3="6.359919816372e0" z3="3.138921524294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848638410253e0" y3="7.051419422633e0" z3="2.832491495533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229626860816e1" y3="4.257212741960e0" z3="5.438530628277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107162931364e1" y3="4.970836092730e0" z3="6.340028558731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105560555204e1" y3="6.392307459428e0" z3="5.055054110007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230431793227e1" y3="7.118184583771e0" z3="4.198896170658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475438515534e1" y3="4.305651370191e0" z3="2.511692326338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354407563145e1" y3="4.984275818616e0" z3="4.686012609003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354240069898e1" y3="6.397968805157e0" z3="4.975620595537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477173188950e1" y3="7.098626627315e0" z3="3.685383558223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722011829805e1" y3="4.268936229301e0" z3="5.997118623688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598523757714e1" y3="4.988549242832e0" z3="1.957367096995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597739159969e1" y3="6.388902611798e0" z3="2.483708181718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718740720594e1" y3="7.128688692030e0" z3="-5.941806230822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967873735979e1" y3="4.273991619541e0" z3="1.275600738707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843694475755e1" y3="4.938997994654e0" z3="1.421502973116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848445791753e1" y3="6.385001789491e0" z3="-1.884208120585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968742358629e1" y3="7.108132428960e0" z3="3.581345334142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.662424872842e-2" y3="8.492014362460e0" z3="4.110008239863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225267574854e0" y3="9.223258505511e0" z3="3.818452780463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228639618554e0" y3="1.065642601355e1" z3="2.550006808243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.147038501181e-2" y3="1.137757373886e1" z3="5.194890904460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454325368920e0" y3="8.474184382720e0" z3="2.112667795573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199893367658e0" y3="9.166244473166e0" z3="1.877288091028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218811513519e0" y3="1.063832649690e1" z3="-2.058569964216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490660534904e0" y3="1.135618249737e1" z3="-1.065574190932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898232225386e0" y3="8.458022397803e0" z3="-3.619007178343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631686638258e0" y3="9.203075604650e0" z3="-2.466780124571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687717979567e0" y3="1.065275241058e1" z3="-2.230360492571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915225544239e0" y3="1.133565602200e1" z3="1.274817457089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417035976611e0" y3="8.472887062862e0" z3="-2.411992451742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157033847378e0" y3="9.234800725561e0" z3="-3.995172564648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153099466552e0" y3="1.064692963047e1" z3="3.495311691666e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362465827372e0" y3="1.131658970267e1" z3="1.756735124119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838918855408e0" y3="8.451684494518e0" z3="-1.426905704536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621826794132e0" y3="9.220910606086e0" z3="4.363681242888e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613041626089e0" y3="1.059356881172e1" z3="1.235734952037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857757261853e0" y3="1.131241811572e1" z3="1.531428551306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232387483039e1" y3="8.452362104785e0" z3="5.843220525606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111231456810e1" y3="9.192138992437e0" z3="-2.815997921270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108310022584e1" y3="1.064268657014e1" z3="-2.751406406261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228573271803e1" y3="1.134646045414e1" z3="4.598193595660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479551035459e1" y3="8.495635157691e0" z3="1.038003523897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355807884011e1" y3="9.123706408708e0" z3="-2.494001494975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353764248132e1" y3="1.069131168938e1" z3="-2.959390490525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477529519481e1" y3="1.138083242508e1" z3="-2.114533810453e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721470730583e1" y3="8.560119663584e0" z3="1.875384523633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598659725592e1" y3="9.239022210419e0" z3="8.494434958330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598977107214e1" y3="1.066661117794e1" z3="1.004050774646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722502825796e1" y3="1.134169091048e1" z3="1.123167137964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966195332216e1" y3="8.515104699231e0" z3="3.831457572116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842604255765e1" y3="9.232838873653e0" z3="3.023799046599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842773593211e1" y3="1.065801973526e1" z3="2.885871324030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967176451169e1" y3="1.136605969602e1" z3="2.805673470955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.259689746098e-3" y3="1.275706960209e1" z3="-3.726504750079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205897621948e0" y3="1.350066593119e1" z3="1.142194263481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227676971670e0" y3="1.490790670193e1" z3="4.046868378432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.829191859119e-2" y3="1.564151644660e1" z3="-3.328328932280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493423583828e0" y3="1.275181790561e1" z3="5.800633035275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259688715165e0" y3="1.344877609068e1" z3="-2.991805507146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279670898366e0" y3="1.492595911117e1" z3="-3.626787919002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490157179300e0" y3="1.562717937462e1" z3="7.925063465280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911911639715e0" y3="1.274823077761e1" z3="3.008569601509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690112904360e0" y3="1.346312900707e1" z3="2.193332854931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681994763622e0" y3="1.490166648078e1" z3="2.459025148950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912407154971e0" y3="1.560159384377e1" z3="3.527972628608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372143788181e0" y3="1.273744032003e1" z3="3.410518365733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147236555815e0" y3="1.345387513579e1" z3="3.849003702599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151898756609e0" y3="1.487371993758e1" z3="3.781767856079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379782502514e0" y3="1.554946634032e1" z3="2.615688252436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846456380232e0" y3="1.272366807259e1" z3="2.413276785382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599449439938e0" y3="1.344254132924e1" z3="2.995047782131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584002559131e0" y3="1.484648118550e1" z3="2.184044232828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806121005335e0" y3="1.557295717555e1" z3="-1.568972070438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229378930298e1" y3="1.273872443091e1" z3="2.648022095602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106530869611e1" y3="1.341559284616e1" z3="2.390306082624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109313285295e1" y3="1.483073265305e1" z3="-9.561310618601e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233510164769e1" y3="1.556508777759e1" z3="4.882534924237e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472989224930e1" y3="1.277740105857e1" z3="1.682321340858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352793547248e1" y3="1.346680526257e1" z3="2.729961244451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352233792430e1" y3="1.490331524361e1" z3="2.390005141652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477079833099e1" y3="1.563476023492e1" z3="3.119560950619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725345433189e1" y3="1.278310288181e1" z3="-8.610410401428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596428628204e1" y3="1.353149800722e1" z3="-2.197275197604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599561378002e1" y3="1.494609783490e1" z3="3.275771554071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875017387e1" y3="1.562625935739e1" z3="3.897711286786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968312894514e1" y3="1.278978748272e1" z3="2.417175052315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847734975510e1" y3="1.351018963727e1" z3="2.195753528970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846202554749e1" y3="1.490619765899e1" z3="3.123372696314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969122868247e1" y3="1.561685894326e1" z3="2.592369930574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.461909070183e-4" y3="1.710491530373e1" z3="-1.071096174251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231080908149e0" y3="1.777296324971e1" z3="2.982213015524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217728122474e0" y3="1.918469044304e1" z3="3.221075302469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.955139998919e-2" y3="1.987775806660e1" z3="2.292794638596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473214664113e0" y3="1.702896110066e1" z3="2.351934550126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267439411926e0" y3="1.777411822392e1" z3="1.644578356787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262446016172e0" y3="1.915735381006e1" z3="2.573754309682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503000609583e0" y3="1.987005703377e1" z3="2.658029477229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901172765153e0" y3="1.700473378485e1" z3="3.258078591598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702396900473e0" y3="1.773178003781e1" z3="3.643340415016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716303292146e0" y3="1.916108477935e1" z3="3.154033462734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946052778413e0" y3="1.987801054808e1" z3="2.088055363773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398247581595e0" y3="1.697617156194e1" z3="-7.758035405221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120120476518e0" y3="1.772789272252e1" z3="-6.118596677369e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162062532128e0" y3="1.917502812198e1" z3="1.653975173530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382645729459e0" y3="1.985196652520e1" z3="9.616558340818e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850051902167e0" y3="1.703179928637e1" z3="1.857591391283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642618588863e0" y3="1.773248141918e1" z3="7.683976988654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629855576265e0" y3="1.913109975187e1" z3="9.414715797139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860365907504e0" y3="1.983332412831e1" z3="1.232635459608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230509044773e1" y3="1.698420562586e1" z3="-2.784143213875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106191366368e1" y3="1.771808065719e1" z3="-3.724214896016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108196556013e1" y3="1.912088367914e1" z3="8.344239017504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231316515684e1" y3="1.984810703049e1" z3="1.157011544914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479185653440e1" y3="1.703141722974e1" z3="2.284416928596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358849570007e1" y3="1.774107186291e1" z3="-1.839548281176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354423234280e1" y3="1.917955851836e1" z3="3.998010056566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475536807019e1" y3="1.987692869896e1" z3="3.579698703573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722492195612e1" y3="1.704489236029e1" z3="4.406060316544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599862658838e1" y3="1.774737632346e1" z3="3.218671388209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600503778847e1" y3="1.916277778680e1" z3="1.235381866815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721631915149e1" y3="1.984190343832e1" z3="7.265868996627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968596951995e1" y3="1.705444852447e1" z3="3.577095642668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845252259893e1" y3="1.776130738813e1" z3="4.336279649468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844497282576e1" y3="1.917110766962e1" z3="2.936853404253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967203117200e1" y3="1.989211321473e1" z3="2.325043516864e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.262163522217e-1" y3="1.653667973552e1" z3="-1.465227901355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674773429883e0" y3="1.729249908386e1" z3="-1.298787767092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304220023197e1" y3="1.733980228959e1" z3="-1.481752862465e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389857377652e0" y3="1.414643558925e1" z3="-1.583617385673e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042160613570e1" y3="1.510958790998e1" z3="-1.387507941234e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660146030173e1" y3="1.324311164890e1" z3="-1.305035785676e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147591818401e0" y3="9.757105932979e0" z3="-1.352527345456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906425708620e0" y3="8.863757409867e0" z3="-1.579141646164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352453516469e1" y3="9.878112404549e0" z3="-1.478977861602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104091535071e0" y3="8.727191740837e0" z3="-1.548694597587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043528251863e1" y3="8.705819906989e0" z3="-1.470393328949e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788127925677e1" y3="6.774256348207e0" z3="-1.289629401783e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767053254819e0" y3="2.627233051059e0" z3="-1.570828359602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.523878522635e0" y3="2.634325972707e0" z3="-1.528335371527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393786217754e1" y3="2.625802779936e0" z3="-1.352545050109e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284690889911e0" y3="1.478968266869e0" z3="-1.438303202250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766922456921e0" y3="1.527912228376e0" z3="-1.398455508763e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657625755253e1" y3="2.455449035212e-1" z3="-1.611153206669e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0116,-.0133,.0264;-1.1897,.6949,-.0994;-1.1527,2.142,-.3524;.0333,2.8926,.0521;2.5155,-.0024,.0659;1.2701,.6824,-.2323;1.2779,2.1954,-.1575;2.5177,2.8707,.1521;4.952,.0181,.0339;3.7102,.7218,-.0152;3.6884,2.1453,-.0207;4.9081,2.8921,-.2274;7.3782,-.0146,-.0512;6.1818,.6895,-.1305;6.2132,2.1415,-.3614;7.4015,2.8725,.0398;9.8825,-.0169,.1049;8.6501,.6852,-.2282;8.6611,2.1873,-.0814;9.8647,2.8532,.3795;12.3031,-.0106,.2246;11.0665,.7016,.2284;11.0658,2.1391,.3674;12.2761,2.8623,.4045;14.7187,.0166,-.0429;13.5168,.6937,.1111;13.4705,2.1504,-.0508;14.7422,2.9036,-.1394;17.2427,-.0276,-.3489;15.9364,.7389,-.4105;15.9934,2.1696,-.1594;17.1931,2.8372,-.0836;19.6943,.0252,-.0005;18.4682,.7405,-.1558;18.4265,2.1184,-.168;19.6606,2.881,-.3015;.0148,4.2451,.3292;-1.2352,4.9577,.3483;-1.2311,6.3848,.5149;-.0006,7.0929,.5665;2.4978,4.272,.3779;1.2564,4.9755,.4719;1.2447,6.3744,.5478;2.4777,7.1107,.419;4.936,4.2853,.1871;3.7224,4.9774,.3858;3.7326,6.4008,.3479;4.9271,7.0689,.0852;7.388,4.2374,.2549;6.1522,4.9607,.2349;6.1655,6.3813,.1694;7.3909,7.0496,.0826;9.8446,4.2552,.5516;8.6129,4.9539,.4382;8.6088,6.3599,.3139;9.8486,7.0514,.2832;12.2963,4.2572,.5439;11.0716,4.9708,.634;11.0556,6.3923,.5055;12.3043,7.1182,.4199;14.7544,4.3057,.2512;13.5441,4.9843,.4686;13.5424,6.398,.4976;14.7717,7.0986,.3685;17.2201,4.2689,.06;15.9852,4.9885,.1957;15.9774,6.3889,.2484;17.1874,7.1287,-.0594;19.6787,4.274,.1276;18.4369,4.939,.1422;18.4845,6.385,-.0188;19.6874,7.1081,.3581;-.0266,8.492,.411;-1.2253,9.2233,.3818;-1.2286,10.6564,.255;-.0215,11.3776,.0519;2.4543,8.4742,.2113;1.1999,9.1662,.0188;1.2188,10.6383,-.2059;2.4907,11.3562,-.0107;4.8982,8.458,-.3619;3.6317,9.2031,-.2467;3.6877,10.6528,-.0223;4.9152,11.3357,.1275;7.417,8.4729,-.2412;6.157,9.2348,-.3995;6.1531,10.6469,.0035;7.3625,11.3166,.1757;9.8389,8.4517,-.1427;8.6218,9.2209,.0436;8.613,10.5936,.1236;9.8578,11.3124,.1531;12.3239,8.4524,.0584;11.1123,9.1921,-.2816;11.0831,10.6427,-.0275;12.2857,11.3465,.046;14.7955,8.4956,.1038;13.5581,9.1237,-.2494;13.5376,10.6913,-.2959;14.7753,11.3808,-.0211;17.2147,8.5601,.1875;15.9866,9.239,.0849;15.9898,10.6666,.01;17.225,11.3417,.1123;19.662,8.5151,.3831;18.426,9.2328,.3024;18.4277,10.658,.2886;19.6718,11.3661,.2806;-.0073,12.7571,-.0373;-1.2059,13.5007,.1142;-1.2277,14.9079,.0405;-.0183,15.6415,-.3328;2.4934,12.7518,.058;1.2597,13.4488,-.2992;1.2797,14.926,-.3627;2.4902,15.6272,.0793;4.9119,12.7482,.3009;3.6901,13.4631,.2193;3.682,14.9017,.2459;4.9124,15.6016,.3528;7.3721,12.7374,.3411;6.1472,13.4539,.3849;6.1519,14.8737,.3782;7.3798,15.5495,.2616;9.8465,12.7237,.2413;8.5994,13.4425,.2995;8.584,14.8465,.2184;9.8061,15.573,-.1569;12.2938,12.7387,.2648;11.0653,13.4156,.239;11.0931,14.8307,-.0956;12.3351,15.5651,.0488;14.7299,12.7774,.1682;13.5279,13.4668,.273;13.5223,14.9033,.239;14.7708,15.6348,.312;17.2535,12.7831,-.0861;15.9643,13.5315,-.022;15.9956,14.9461,.3276;17.2188,15.6263,.3898;19.6831,12.7898,.2417;18.4773,13.5102,.2196;18.462,14.9062,.3123;19.6912,15.6169,.2592;.0001,17.1049,-.1071;-1.2311,17.773,.2982;-1.2177,19.1847,.3221;.0196,19.8778,.2293;2.4732,17.029,.2352;1.2674,17.7741,.1645;1.2624,19.1574,.2574;2.503,19.8701,.2658;4.9012,17.0047,.3258;3.7024,17.7318,.3643;3.7163,19.1611,.3154;4.9461,19.878,.2088;7.3982,16.9762,-.0776;6.1201,17.7279,-.0061;6.1621,19.175,.1654;7.3826,19.852,.0962;9.8501,17.0318,.0186;8.6426,17.7325,.0768;8.6299,19.1311,.0941;9.8604,19.8333,.1233;12.3051,16.9842,-.2784;11.0619,17.7181,-.0372;11.082,19.1209,.0834;12.3132,19.8481,.1157;14.7919,17.0314,.2284;13.5885,17.7411,-.184;13.5442,19.1796,.04;14.7554,19.8769,.0358;17.2249,17.0449,.4406;15.9986,17.7474,.3219;16.005,19.1628,.1235;17.2163,19.8419,.0727;19.686,17.0544,.3577;18.4525,17.7613,.4336;18.445,19.1711,.2937;19.672,19.8921,.2325;-.1262,16.5367,-1.4652;6.6748,17.2925,-1.2988;13.0422,17.3398,-1.4818;1.3899,14.1464,-1.5836;10.4216,15.1096,-1.3875;16.6015,13.2431,-1.305;1.1476,9.7571,-1.3525;6.9064,8.8638,-1.5791;13.5245,9.8781,-1.479;4.1041,8.7272,-1.5487;10.4353,8.7058,-1.4704;17.8813,6.7743,-1.2896;-1.7671,2.6272,-1.5708;5.5239,2.6343,-1.5283;13.9379,2.6258,-1.3525;1.2847,1.479,-1.4383;8.7669,1.5279,-1.3985;16.5763,.2455,-1.6112;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6202623</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5473906</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0315374</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7727136</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5865617</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0366232</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6144310</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5606334</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305239</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6129500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5878734</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6116983</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6017345</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300286</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6109260</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6058805</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305751</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6108606</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6073686</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303932</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6108273</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6082086</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303287</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6108706</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6094650</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303999</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6108717</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6099412</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304249</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.610062</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.777213260768e-3 1.535767879543e-2 -3.237107700274e-3 7.943287020992e-3 3.240167072344e-2 -1.006568539078e-2 1.215537673526e-2 1.064257370442e-2 6.797042605842e-3 9.485336038294e-4 -2.436252982743e-2 -2.620969547129e-2 1.131584985064e-2 -2.276432006520e-2 2.129265267022e-4 -5.384294772966e-3 -8.840885801767e-3 8.317717777854e-3 -2.570236452933e-2 1.230728173201e-2 -7.182833933457e-3 1.799965483185e-2 -7.978353894062e-3 -1.584502251866e-3 -3.110586887433e-3 -2.454803888990e-2 -5.910619638254e-3 1.430907385483e-2 8.720718595704e-3 -2.439578016434e-2 -2.520122367384e-2 -2.139781395452e-2 2.075704443186e-2 8.738932863097e-3 4.469432737789e-2 5.268420827659e-3 6.840997591692e-3 -2.741573592377e-2 1.828252303144e-2 -7.491580411294e-3 -2.611821118463e-2 1.619157217403e-2 4.576959359679e-3 1.639204304493e-2 -1.811176675257e-2 1.637223476187e-2 -2.077447790788e-3 -1.248073283862e-2 -5.596741628325e-3 2.640395254728e-3 
2.467089759642e-2 -9.591227908609e-3 8.093658981262e-3 2.087972667656e-3 -5.480904700752e-3 2.671960544912e-2 1.015857695718e-2 2.316046575637e-2 2.971432153152e-3 1.067658177952e-2 -1.273219181322e-2 -9.561882729005e-3 -9.415591867229e-3 1.519689411759e-2 -1.784546138135e-2 2.854455106337e-3 -2.127248107309e-2 1.527408601608e-2 -2.184216247909e-3 2.344079269108e-3 4.106900528981e-3 -1.735486188959e-2 1.789368199718e-2 -2.060548771737e-2 -5.695439851014e-3 -6.298328436179e-3 1.939890135568e-2 -7.983937762487e-3 -2.285039425190e-3 4.694329118860e-3 -7.821858980144e-3 -1.864916054005e-2 -3.768203496588e-3 -1.721772970201e-2 1.939740282507e-2 -3.069757330195e-2 -1.187378483762e-2 2.781896129944e-4 -7.851183508803e-3 3.044431029790e-3 -1.671710034281e-3 -9.206977565882e-4 3.552076255667e-2 3.379929861509e-3 1.754043578232e-2 -1.091914396944e-2 -5.092631180747e-4 -3.078003548541e-5 9.658538507903e-3 -2.685817103979e-2 2.310173888743e-2 2.159789538610e-3 -5.891209094336e-3 -4.984443677576e-2 -1.260077219058e-4 
-3.447291061406e-3 9.765421956202e-3 9.416531545982e-3 7.665910512325e-4 -1.631449237138e-2 -1.658489472070e-2 1.040546829016e-2 4.530577367797e-3 4.557062821006e-3 4.852608567588e-4 -6.647960016129e-2 -4.819273901304e-4 9.714761119916e-3 1.127067248748e-2 -1.304162905269e-2 -2.110944523658e-2 2.786142445225e-2 -3.438198064225e-2 -1.281396973278e-3 2.190683910061e-2 8.347342186494e-4 -2.137830260951e-2 9.855385545561e-3 -9.987532519024e-3 2.175072917277e-2 -1.185263523410e-2 -2.103841703562e-2 7.868466697854e-4 2.949089767013e-3 1.536601241959e-2 2.055318378779e-2 -1.129821375483e-2 -1.133133662952e-2 -3.167391664669e-2 8.248056134419e-3 -2.108358831293e-2 8.209952483502e-3 -1.128325803348e-2 1.398671050212e-2 -4.144469527840e-3 8.953963754091e-3 -2.463029518515e-3 -1.030627149937e-2 -1.907510841286e-2 2.527388069102e-2 -1.770288695331e-2 1.155253467680e-2 1.088510524237e-2 -1.351073267355e-2 -6.508124858890e-3 -6.242053852251e-4 -3.586595364955e-2 -2.747103761797e-2 -1.592424854170e-2 1.290927460210e-2 
3.978978627267e-3 1.635723393328e-2 8.444111297165e-3 3.474254050546e-3 8.556473961026e-3 3.513053794142e-2 6.856697214424e-4 -5.465031666089e-3 -2.041752837451e-2 -2.298235499202e-2 -8.152812569967e-3 4.353435389900e-2 1.654461184617e-2 -1.261144407641e-2 8.221162438928e-3 -2.114645093106e-2 8.711505031809e-3 7.100588940154e-3 -2.060458263516e-3 -2.447729937783e-3 -1.158459776728e-2 3.887750582614e-2 1.833966543734e-2 4.088840449549e-2 1.319627680916e-2 1.529011913781e-4 3.928479474210e-4 -1.869521074366e-3 -8.661218195838e-3 -1.187509801418e-2 1.070594773774e-2 4.179644175929e-4 6.179384633255e-3 2.926938314740e-2 -1.814205638930e-2 1.589995676881e-2 -5.163624410090e-4 -6.823566021564e-3 -1.499201956391e-2 -2.291182351646e-2 3.509016703998e-3 -2.230352988795e-2 -7.295575216221e-3 8.692891372318e-4 7.730374458848e-3 9.317845923663e-3 1.096896034005e-2 -3.874391865657e-2 -1.649219848859e-2 -1.095972316728e-2 4.167576055269e-3 -2.371042208528e-2 2.760991248849e-2 1.392830862511e-2 3.407168837093e-2 
1.302183602292e-2 1.826700763592e-2 -1.054983338345e-2 -7.980924291143e-3 -4.629827882162e-2 -5.881678666227e-3 -6.181136206177e-3 3.550246959996e-2 1.389550056871e-2 -5.612648162738e-3 -9.850186972747e-4 -1.729299965472e-2 1.486228408861e-2 -1.608386582031e-2 3.666330751719e-3 7.588272707865e-3 2.754363270012e-2 -1.791593391639e-2 -3.062354235150e-3 -5.988277100086e-3 1.448402004111e-2 5.229864019336e-3 -1.367768877770e-2 1.303265083680e-3 1.190860684808e-3 2.113395398997e-2 -2.306014510923e-3 -1.121762332465e-2 -1.494134834317e-2 3.448975769430e-2 1.523945336351e-2 -4.489152188005e-3 5.285739297808e-5 -1.837084555396e-3 -3.447804955494e-2 1.483927302574e-2 -2.800144168691e-2 -1.385134907067e-2 1.433478403365e-2 -6.774386616115e-3 2.133285475018e-2 -2.679045119483e-3 -2.829156167842e-2 -9.644660740956e-3 -1.735104687442e-2 -1.567755977006e-2 -1.815986662767e-4 -1.204368642321e-2 -4.349268138088e-3 -2.034152512101e-2 -1.680596245299e-3 -1.907958596481e-2 5.965277882146e-3 3.888063345892e-2 1.113812240268e-3 
8.801427822048e-4 -2.995550292702e-2 -3.950238923434e-3 -2.664634871798e-3 -2.463391091841e-3 7.776468048518e-3 1.124130489044e-2 1.187050970850e-2 -2.527610891086e-2 -1.019036695592e-2 1.896254351939e-2 5.800217954348e-3 -1.375641396853e-2 1.028374655272e-2 -8.264443338769e-3 -1.056057782731e-2 -4.408205798129e-3 -9.696937633617e-3 1.792519466026e-3 2.366332058559e-2 1.096168832882e-2 -9.716610864848e-3 -8.537082160973e-3 3.815134109303e-2 1.363527061864e-3 -2.931862392884e-2 8.663829218405e-3 2.786514767952e-3 8.879973338243e-3 2.130015666515e-2 -1.309630987446e-2 2.302304901142e-3 2.258091079437e-2 -8.230374674331e-3 -3.602065704198e-2 5.161124995423e-3 -3.285595300965e-2 9.111579894236e-3 1.189994416208e-2 2.162647080564e-2 -1.518773892279e-2 -2.069907354653e-3 1.688440364434e-2 -3.282700546434e-2 -8.114777728096e-3 1.903188346210e-2 1.754766807778e-2 -2.448446144044e-4 8.534683771667e-4 2.637410793867e-3 -3.880046810439e-3 1.424989156094e-2 -1.640387306671e-2 1.000981172672e-2 -6.217497266347e-3 
4.703540003180e-2 1.143682805973e-2 2.530402770092e-2 -3.795825442971e-2 7.713006310124e-3 1.822284384422e-3 3.297934721397e-2 2.204465621900e-2 2.924870061501e-2 1.391264398308e-2 -3.824358869166e-3 -2.106155572403e-3 3.392041269295e-2 -2.389156747117e-2 -1.036656239220e-2 -4.068192968429e-2 6.036225235930e-3 4.448590533598e-3 1.038520508474e-2 3.228399537514e-3 -4.228564556529e-2 -6.306442786765e-3 2.273578283132e-3 6.573647592747e-3 2.509997848055e-3 -6.030872725754e-3 -2.892022256923e-2 1.814789256270e-2 -1.351414100076e-2 7.970208595714e-3 6.740093539050e-3 -3.497700928941e-4 8.136523242538e-3 -2.022705893386e-2 3.649840626130e-3 5.360586150627e-3 3.724451546284e-2 -5.766017688858e-3 8.336434586491e-3 -7.816636808813e-3 -8.391689315749e-3 -1.545758081458e-2 1.965829965529e-5 -3.286435634679e-2 -6.570635638199e-4 -1.819281616437e-3 -1.398464946306e-2 4.868205912440e-2 -1.439708341936e-3 -7.536257785387e-3 9.319204719737e-3 -1.898439832642e-2 -2.773376520675e-3 -1.050380216758e-2 -2.056593523338e-3 
4.609497326271e-3 1.557173767261e-2 9.126708265463e-3 -6.011391411741e-3 3.747593786043e-2 8.638512344923e-3 -2.133950324761e-2 -1.466354310966e-2 -3.352099097955e-2 -1.992558594997e-2 -2.099558263288e-2 -1.354591049900e-3 -5.142094272130e-3 -3.743658504201e-2 3.391084611971e-2 1.739515132957e-3 -6.602125202339e-3 5.456648114670e-3 8.474964274068e-3 -2.004294370206e-2 -4.337035412259e-3 3.353416683304e-3 4.945067505567e-2 -2.860150907867e-2 2.229695810485e-3 -2.993630373857e-2 1.438944368581e-2 -1.718434288491e-2 -8.369703527483e-3 2.722670564220e-2 1.726666542403e-2 -1.719229143686e-2 8.164498741363e-3 -6.747624364923e-4 1.497310665179e-2 -1.916110320333e-2 -1.003781640304e-3 1.398794322606e-2 2.551792216306e-2 -8.523294529599e-3 -2.902453832055e-2 1.067510065810e-2 1.673984080704e-2 3.588476764552e-2 -1.317098377658e-2 1.588770742132e-2 1.411008415850e-2 1.682855040018e-2 9.019422221561e-3 -7.737876542170e-3 -9.813226568393e-3 -7.201760521157e-4 -9.374800496000e-3 1.964967520545e-3 5.560794611252e-4 
-8.294103268340e-3 -1.890779300883e-2 1.170722549912e-2 2.723323040788e-3 3.972459507399e-3 -1.146933578653e-2 1.308046069542e-2 -1.467570046852e-3 7.601841260300e-3 -1.543502973038e-2 -7.686131731219e-3 1.259388197269e-2 -1.987782227868e-2 -8.313047819802e-3 1.769417969454e-2 2.350407480557e-2 -1.487134074508e-2 6.180226579006e-3 3.933165883092e-3 3.036838120135e-2 -1.012039279545e-2 -8.237054310597e-3 4.749580267689e-3 9.664054882423e-3 3.772941745396e-2 3.730441014509e-2 8.356522308244e-3 5.213902336407e-2 -2.466407846703e-2 1.122285179405e-3 -5.415803795309e-2 3.885829070840e-2 -2.880729714988e-2 1.400754174669e-2 1.594675384665e-3 -5.719825918857e-3 5.658781784015e-3 1.372153843459e-2 1.567598248349e-2 2.301405358875e-2 6.551267115084e-3 5.285511254823e-3 2.326104940710e-3 1.868332137452e-2 -2.835382072672e-2 -1.504519142598e-2 -2.768591701877e-2 1.654525336944e-2 -1.484952752632e-2 2.080667474962e-2 2.665775199202e-2 -1.673102921142e-2 -1.501911287364e-2 1.380059028637e-2 1.298858887476e-2 
-1.778361325907e-4 2.128612249476e-2 -1.338455006539e-2 1.328704094076e-2 3.299524254967e-2 -1.767275327455e-2 1.723109883878e-2 4.544097488532e-3 1.469168998602e-2 -9.593015672599e-4 6.548240671047e-3 -2.347684013029e-2 7.095602306245e-3 5.396271718589e-3 -3.861181539014e-4 -1.213096216934e-2 -8.396259214148e-3 -2.506027043320e-2 -9.402926439387e-4 1.216713571425e-2 1.936721303599e-2 -9.290172820693e-3 1.400782336287e-2 3.314567585352e-2 1.048900102013e-2 -1.105464606022e-2 -1.025980890679e-2 -5.686350962614e-3 -3.078851434231e-3 2.789954346858e-2 3.983752504298e-2 1.862434982285e-2 -3.121215706485e-2 -1.024197733943e-2 -7.801156375265e-3 -3.283889959850e-2 4.350666783782e-2 -2.422255095218e-2 1.839272645647e-2 -3.021742248061e-2 -6.786868191344e-3 8.335533185810e-3 -6.063041831378e-3 -9.383910056276e-3 9.746778298668e-3 -7.691031849190e-3 -1.384050454542e-2 4.317664175370e-3 1.800916662628e-3 -1.467117182246e-2 -2.168971052037e-2 3.535079516378e-3 2.768827084014e-2 9.313055298174e-3 4.196470405624e-2 
-3.654304046136e-2 -1.148809404078e-2 2.230471473488e-2 -7.522291705604e-4 -1.101305450832e-2 -1.849204688306e-3 3.539310476871e-2 7.589018448215e-3 -1.246670905678e-2 -5.424482122056e-4 2.542341876897e-2 -1.387430586795e-2 -1.546833732170e-2 1.514456868800e-2 -5.324849414643e-3 -7.993964367399e-3 -1.707629207817e-2 -8.382782391992e-3 5.641531558277e-3 -1.727064262326e-3 -6.294337365747e-3 3.812824569121e-4 6.502665184332e-3 -1.247360987714e-2 2.054548277323e-2 -2.570457823748e-3 -1.090520682932e-2 -2.341931155430e-2 1.561385324918e-2 1.430808056689e-2 8.846270121715e-3 -4.443923208068e-3 -3.047628849319e-3 -3.219005930810e-2 4.324142616618e-3 -6.954779370151e-3 1.706586431868e-2 5.727296916428e-3 -9.109939213162e-4 -2.040945451107e-2 7.014344486730e-3 1.257167873276e-2 -4.614582147226e-3 1.248893614959e-2 -1.764333771394e-2 1.412602271504e-2 3.340554260025e-3 1.670414260356e-2 1.008509841630e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.150898374026e-2 1.612108382896e-1 -5.619819835024e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.647960016129e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.753079846809e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.647960016129e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016527769625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951203986545e-1 5.088555770514e-1 4.640750182064e-1 7.525503101721e-1 4.553348385261e-1 5.016563164784e-1 1.869488911094e-1 4.881649411560e-1 4.902874064217e-2 3.200043658499e-2 6.129997321682e-3 3.105265936061e-2 4.560964436134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022076099743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022613931392e-1 5.039770566803e-1 4.684202633236e-1 7.629849401904e-1 4.574857927973e-1 4.730342847951e-1 1.831196225953e-1 5.083662915063e-1 4.625849057505e-2 2.655122733410e-2 5.605892951872e-3 3.513755358817e-2 4.887329026641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988569835916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903200212099e-1 5.856575038039e-1 3.929281775822e-1 5.781399748530e-1 4.021374308551e-1 5.358359818046e-1 3.056979857839e-1 5.091831424979e-1 4.934999743180e-2 6.444035625781e-2 6.256421161549e-2 5.640824014895e-2 5.590681207176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033968111883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159443347956e-1 4.986653674660e-1 4.702191519775e-1 7.541036789924e-1 4.942755925387e-1 4.935934366653e-1 1.940596868509e-1 4.539817872647e-1 4.803430152206e-2 2.852006719396e-2 1.236414023477e-2 2.560153430430e-2 4.460503207657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013622000929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949937106773e-1 5.089466365636e-1 4.539040776944e-1 7.586966443949e-1 4.587529229317e-1 5.032787096925e-1 1.872546345714e-1 4.871397185399e-1 4.769587121170e-2 3.089181487469e-2 6.200224585493e-3 2.931699243538e-2 4.655004275626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996839056823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992557339131e-1 5.817042445517e-1 4.001150832482e-1 5.940382274990e-1 3.972298723145e-1 4.901559650800e-1 2.931361736019e-1 5.557822738658e-1 5.679994673176e-2 5.682995888937e-2 5.968124722442e-2 6.236855847580e-2 4.974177142780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983285393622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974957386824e-1 5.841705256079e-1 3.985155648666e-1 5.818332173107e-1 3.878214549324e-1 5.005893887403e-1 2.869433303851e-1 5.639659980962e-1 5.308081505964e-2 4.936669673399e-2 6.517734784364e-2 6.435423824296e-2 4.997107712010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017180129211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907422636990e-1 5.104129467936e-1 4.583518388208e-1 7.590274979233e-1 4.606920571520e-1 4.963206339665e-1 1.916936034237e-1 4.860226843998e-1 4.764485501491e-2 3.155029489864e-2 7.169792874189e-3 3.064413972022e-2 4.690752052445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989047677696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800391050422e-1 5.177574165165e-1 4.560414507585e-1 7.510564501976e-1 4.338746201570e-1 4.966264533489e-1 1.809395575547e-1 5.103023558372e-1 4.713024738490e-2 3.074608749329e-2 3.821099547609e-3 3.408518927591e-2 4.662764458113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998492476187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763512412265e-1 5.201553292988e-1 4.432231413541e-1 7.527348892320e-1 4.524146278353e-1 5.038491621219e-1 1.796925876942e-1 5.023250684394e-1 4.661220030817e-2 3.502567999489e-2 3.345576900210e-3 3.424900794591e-2 4.851396383576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008332208146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948521520102e-1 5.100542287693e-1 4.290510483050e-1 7.451877089654e-1 4.731018106040e-1 5.156178487694e-1 1.904124868360e-1 4.841376707133e-1 4.642969309926e-2 3.483109986541e-2 6.928328527742e-3 2.863293788228e-2 4.909519379861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974381267914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917014021921e-1 5.844220986896e-1 4.058624841979e-1 5.691941955649e-1 3.842006262374e-1 5.402007345720e-1 2.988129199813e-1 5.218309138312e-1 4.931973009641e-2 5.728573244137e-2 6.841073775879e-2 5.242532523095e-2 5.071436712006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019826689962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985852871778e-1 5.061150173547e-1 4.618101207712e-1 7.691888968737e-1 4.527752141561e-1 4.991773443163e-1 1.791928102041e-1 4.912879439101e-1 4.831948754390e-2 3.189801391138e-2 4.180525425817e-3 3.045294726951e-2 4.684308104713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019504102609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996395543697e-1 5.057154829248e-1 4.663765088028e-1 7.582294966643e-1 4.609775199870e-1 4.746972011913e-1 1.843561860665e-1 5.075171687903e-1 4.532048646189e-2 2.711095210892e-2 5.266354233727e-3 3.560930190751e-2 4.868788909992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995936323552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919938630440e-1 5.830807149871e-1 3.944896793800e-1 5.940282142243e-1 4.072129084171e-1 5.335363114195e-1 3.037128774633e-1 4.990607481735e-1 5.065890832798e-2 6.311365049271e-2 5.915090563183e-2 5.868061990934e-2 5.721692208124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034408574494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143597201841e-1 4.991545265115e-1 4.672294149066e-1 7.585948061430e-1 4.793632775934e-1 4.963847424820e-1 1.946467897901e-1 4.642699971954e-1 4.791700854722e-2 2.990112796937e-2 1.079075658398e-2 2.559482025079e-2 4.620158633620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012380608330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952571646919e-1 5.097620243772e-1 4.532401740606e-1 7.543726844050e-1 4.664399201005e-1 5.061576964517e-1 1.851355755883e-1 4.807867074431e-1 4.732192938917e-2 3.306239252131e-2 5.817260762394e-3 2.843676303081e-2 4.659031550814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992592979703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956902413669e-1 5.835274959584e-1 3.881501106983e-1 6.018258833728e-1 3.968960624862e-1 4.974585879409e-1 2.914299838179e-1 5.528632205696e-1 5.857017687641e-2 5.940965711167e-2 5.593680554448e-2 6.042764251325e-2 5.040711144594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978521366415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959902494592e-1 5.845260097342e-1 4.099823136111e-1 5.622201988248e-1 3.933589040116e-1 4.985016718720e-1 2.968227708493e-1 5.574494854885e-1 5.090436471445e-2 4.609678167616e-2 6.968338564802e-2 6.460202923354e-2 4.838320129251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012679407437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913793046123e-1 5.105611846891e-1 4.624074835771e-1 7.478672989497e-1 4.670385834560e-1 4.962492520617e-1 1.977412334725e-1 4.779437325037e-1 4.760649246073e-2 3.057795971847e-2 8.473268960299e-3 2.913014758659e-2 4.570346538883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998402352828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791847762779e-1 5.183553505496e-1 4.487344215895e-1 7.611165858099e-1 4.451321089369e-1 5.053243497602e-1 1.740799319183e-1 5.024395981337e-1 4.796578918703e-2 3.232843371070e-2 2.038494960702e-3 3.479243461965e-2 4.691007737379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000080074934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830287473401e-1 5.160763735004e-1 4.455157006687e-1 7.549009582534e-1 4.516204279961e-1 4.986691340304e-1 1.799168664512e-1 5.048307437321e-1 4.555462383538e-2 3.327154223235e-2 3.358564487501e-3 3.468420587272e-2 4.865218653374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994242853168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787228996400e-1 5.193633857861e-1 4.393790406959e-1 7.478895488980e-1 4.483866365057e-1 5.041810251942e-1 1.811845553586e-1 5.077594577424e-1 4.548210041897e-2 3.303029047712e-2 3.154870618889e-3 3.557999132558e-2 5.012905050636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016840617058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947383423850e-1 5.100017089224e-1 4.539498859520e-1 7.557442607142e-1 4.901705606390e-1 5.010708562373e-1 1.876554201521e-1 4.636972409605e-1 4.664798359445e-2 3.197819621126e-2 8.244374087642e-3 2.668735596274e-2 4.625443123956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010940450291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973568335130e-1 5.082928224695e-1 4.517706029495e-1 7.390794886831e-1 4.719152256320e-1 5.015102837893e-1 1.943881964621e-1 4.840400963628e-1 4.666421358516e-2 3.410068007283e-2 7.301560396946e-3 2.736734024825e-2 4.715310612609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023981480629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980663448040e-1 5.058329283714e-1 4.652050898957e-1 7.741229272129e-1 4.545402946569e-1 4.782210256035e-1 1.782086860859e-1 5.075358520147e-1 4.663222227967e-2 2.653243741398e-2 4.860683086213e-3 3.505582058696e-2 4.916716861703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985202392897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934718536934e-1 5.879118999376e-1 3.847973159486e-1 5.617357331231e-1 4.242059350928e-1 5.442110964611e-1 2.989983962268e-1 5.077308034766e-1 4.700758400827e-2 6.418259914049e-2 6.821488170992e-2 4.984788479811e-2 5.288640928047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973786582838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881043922686e-1 5.897607523781e-1 4.007376274303e-1 5.949471016674e-1 3.645230722600e-1 5.422764006897e-1 2.840796166389e-1 5.297735821595e-1 5.254093245300e-2 5.380918165946e-2 5.415703104282e-2 6.618155323390e-2 5.289533895659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982514857089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998904769602e-1 5.799947350083e-1 4.049884061411e-1 5.830515935213e-1 3.998329218668e-1 5.336814931861e-1 2.959366219891e-1 5.078541822565e-1 4.987532686436e-2 5.697323653790e-2 6.498596189791e-2 5.411953649060e-2 5.133036436826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992374710696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943258314887e-1 5.814187366982e-1 3.975660557824e-1 5.894906160866e-1 4.060016097219e-1 5.322917600958e-1 3.012017356269e-1 5.048673268729e-1 5.046584451258e-2 6.461393216914e-2 6.009058828967e-2 5.489734060376e-2 5.514333274758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032630402143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163589022321e-1 4.967273911753e-1 4.637153850346e-1 7.793277961804e-1 4.625459922003e-1 4.767700584835e-1 1.746846520030e-1 5.024254146594e-1 4.705996163628e-2 2.677094150503e-2 5.940014654833e-3 3.203508648119e-2 4.826880589730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000493452169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766029118329e-1 5.173048767420e-1 4.479008596558e-1 7.545272488200e-1 4.461919769241e-1 4.972181290864e-1 1.827130495287e-1 5.090536906539e-1 4.633473918984e-2 3.391225795736e-2 2.597143068364e-3 3.788926526385e-2 4.824730344628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994552885850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792172121755e-1 5.173868587807e-1 4.566038225990e-1 7.470589161665e-1 4.372569667951e-1 4.947545611670e-1 1.852908328219e-1 5.107405668897e-1 4.697069325281e-2 3.221248960189e-2 4.230571803752e-3 3.592118091062e-2 4.690821288542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012019040919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931518108591e-1 5.099067055746e-1 4.403080875225e-1 7.566135192224e-1 4.707405160032e-1 5.157213153099e-1 1.843625181884e-1 4.777903425747e-1 4.960820524505e-2 3.497856541119e-2 5.333016162639e-3 2.768317882023e-2 4.582126002509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009945614545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973533931748e-1 5.080529390347e-1 4.430201750574e-1 7.596132871875e-1 4.622434966924e-1 5.142545010671e-1 1.797837994994e-1 4.832516829662e-1 4.980452113443e-2 3.358263160405e-2 4.737429775692e-3 2.868995336285e-2 4.555780398824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973648904005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901112088395e-1 5.865088183737e-1 4.017760282328e-1 5.769099534235e-1 3.820711642132e-1 5.383521827267e-1 2.955102912172e-1 5.246498699225e-1 5.079811045822e-2 5.671543882172e-2 6.374870553736e-2 5.538668107420e-2 5.111045116426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995527886179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813558655922e-1 5.157681993118e-1 4.613873689850e-1 7.508034658005e-1 4.469819346088e-1 4.927356426468e-1 1.873423111804e-1 4.941239278475e-1 4.810282196561e-2 3.435259591411e-2 4.795301664008e-3 3.249275603754e-2 4.528569462438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997281138876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838837678848e-1 5.147652172053e-1 4.494017419005e-1 7.594046424121e-1 4.552228332934e-1 4.934941535721e-1 1.804020959586e-1 4.980182288393e-1 4.635014318565e-2 3.173830425301e-2 4.396928767545e-3 3.347063250212e-2 4.673244910197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000205968952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802270293262e-1 5.176409896330e-1 4.495577890570e-1 7.595468602031e-1 4.582398697367e-1 4.974890982000e-1 1.764068887644e-1 4.963864959518e-1 4.624901154909e-2 3.414600412078e-2 2.821265072297e-3 3.365239981314e-2 4.784226752452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996540976940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831460813791e-1 5.165696860551e-1 4.560531583656e-1 7.634499109391e-1 4.440508592284e-1 4.958566414988e-1 1.723256976450e-1 5.012269558696e-1 4.760515083713e-2 3.494723558942e-2 1.974783909270e-3 3.277615177964e-2 4.655866384346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000581626716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829329325458e-1 5.147243643873e-1 4.528306917577e-1 7.661623131274e-1 4.478181857126e-1 4.922548734244e-1 1.756825827898e-1 5.034582228078e-1 4.595836618365e-2 3.433230623549e-2 3.221021625533e-3 3.350551776783e-2 4.770024835119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998090671636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877824836066e-1 5.135693768300e-1 4.521821519896e-1 7.658710409418e-1 4.535273080727e-1 5.029795095614e-1 1.673534015415e-1 4.914446869289e-1 4.839932891692e-2 3.516351687402e-2 2.652926095543e-3 3.215177086232e-2 4.501316941454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001003640547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878974030408e-1 5.131005265211e-1 4.489216824196e-1 7.714996640422e-1 4.561689747931e-1 5.040668833342e-1 1.674885188165e-1 4.891119769779e-1 4.845777328685e-2 3.548783557612e-2 2.013956422415e-3 3.163689491046e-2 4.515155040580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992106198699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804162172148e-1 5.167537899232e-1 4.534212356488e-1 7.475484407973e-1 4.469514778035e-1 5.007033436557e-1 1.880786447299e-1 4.934072545670e-1 4.874195297205e-2 3.530285643039e-2 3.802159402005e-3 3.148858581637e-2 4.549023973780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013111627371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932051210222e-1 5.095029408607e-1 4.811647746562e-1 7.420202775660e-1 4.409511668504e-1 4.634772547995e-1 1.991042284352e-1 5.217619135220e-1 4.543858455773e-2 2.473681286101e-2 8.169841109006e-3 3.554827392516e-2 4.803043720610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999869669138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786961032772e-1 5.177878150593e-1 4.464281014480e-1 7.602550347726e-1 4.477248515100e-1 5.018169684548e-1 1.764411422104e-1 5.044079592271e-1 4.720113425448e-2 3.343607901318e-2 2.503230891979e-3 3.569552222128e-2 4.747572679731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993386824966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809798883271e-1 5.182508806978e-1 4.493999540989e-1 7.457428886789e-1 4.495271555779e-1 4.981249601872e-1 1.840335635055e-1 5.033334912574e-1 4.690878749245e-2 3.278268512286e-2 4.466136349917e-3 3.263116850541e-2 4.720526516422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014988193422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993954418270e-1 5.052472749384e-1 4.937426665952e-1 7.367902592286e-1 4.488602244041e-1 4.526470634897e-1 2.033107054770e-1 5.136217564166e-1 4.501423377605e-2 2.466465004565e-2 9.795208383241e-3 3.475458182294e-2 4.714412701740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039987450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766283133598e-1 5.187348009709e-1 4.481976105738e-1 7.428931806136e-1 4.422152631250e-1 5.058668337563e-1 1.912897255116e-1 5.021636686019e-1 4.853951264384e-2 3.554170034331e-2 4.435667254089e-3 3.267323874865e-2 4.586047194751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991535495614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759942725512e-1 5.215155300062e-1 4.399633037218e-1 7.492257065158e-1 4.417947560493e-1 5.069172933137e-1 1.784655579759e-1 5.124392410322e-1 4.777290379797e-2 3.285165146044e-2 2.600523195654e-3 3.387782863631e-2 4.811692735745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998238341085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751888953278e-1 5.203685264307e-1 4.496523493833e-1 7.508050900160e-1 4.370203001380e-1 5.015571821085e-1 1.795673895617e-1 5.148840053224e-1 4.727562753797e-2 3.248230881210e-2 2.562555199559e-3 3.875583663773e-2 4.811827460894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024993333874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060883494658e-1 5.002756780850e-1 4.807346688790e-1 7.700089245378e-1 4.526640828837e-1 4.634159082459e-1 1.820926386362e-1 5.075408865820e-1 4.568558155614e-2 2.610412329001e-2 7.473530293826e-3 3.529920083770e-2 4.760976058126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996801184003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794911058959e-1 5.179187694005e-1 4.496548789123e-1 7.579578827329e-1 4.473955353602e-1 4.994949059730e-1 1.792774731739e-1 5.024857321120e-1 4.675961144578e-2 3.393424170061e-2 2.736769797046e-3 3.231999318037e-2 4.737428431871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995383663826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827944725647e-1 5.164093736285e-1 4.473494830343e-1 7.580792471548e-1 4.486332381373e-1 5.027860024178e-1 1.771448332335e-1 4.998597548927e-1 4.766145011625e-2 3.357648629153e-2 3.265989047283e-3 3.133818529838e-2 4.648514800939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003132820564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839566125012e-1 5.150576607872e-1 4.542549818201e-1 7.516144149958e-1 4.468420408182e-1 4.998572631600e-1 1.796385403213e-1 5.035374395718e-1 4.818211148561e-2 3.311305747476e-2 3.707857314380e-3 3.681416544264e-2 4.655667487131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021885519337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032829859721e-1 5.034094813244e-1 4.911469015800e-1 7.529496204580e-1 4.540693359086e-1 4.552427988923e-1 1.926861243277e-1 5.084787773234e-1 4.488940865762e-2 2.440290508833e-2 8.843530998182e-3 3.511783403421e-2 4.736581477177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995027672437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820755720086e-1 5.163149074139e-1 4.521501322654e-1 7.547147302225e-1 4.464210875949e-1 5.012714324147e-1 1.793497881331e-1 4.984254876842e-1 4.812201986972e-2 3.469239388148e-2 3.290368032961e-3 3.204033712202e-2 4.615941579326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995257194408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838268389525e-1 5.165035782091e-1 4.506620297263e-1 7.644801705195e-1 4.529111790347e-1 4.968211011932e-1 1.695235866806e-1 4.992813573684e-1 4.668221921907e-2 3.267454355836e-2 2.127025300298e-3 3.235490527934e-2 4.740865936695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993319239403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801123058510e-1 5.181214685392e-1 4.522101458452e-1 7.529000731952e-1 4.499940172811e-1 4.939498196521e-1 1.807750673011e-1 5.016114665151e-1 4.722640997243e-2 3.210454123289e-2 4.059422201856e-3 3.368827084755e-2 4.656623096799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995880645434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805920562990e-1 5.165342574269e-1 4.671351249409e-1 7.463807430514e-1 4.472299734962e-1 4.850367249745e-1 1.913389821528e-1 4.955589201575e-1 4.768075049994e-2 3.366797726324e-2 6.255163613790e-3 3.328320878910e-2 4.518676276845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011838203693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935510024176e-1 5.091956921102e-1 4.794388601495e-1 7.522370025061e-1 4.506570685594e-1 4.625988237239e-1 1.913433066608e-1 5.123030871509e-1 4.495888736404e-2 2.568200804948e-2 7.864108048104e-3 3.410083502696e-2 4.790752192589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996016313786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814133642717e-1 5.169476085519e-1 4.470929307269e-1 7.511587385930e-1 4.535808320741e-1 5.042445892683e-1 1.807247862125e-1 4.960937990424e-1 4.766522796590e-2 3.439343970933e-2 3.730374107553e-3 3.304375112982e-2 4.592687213268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997302806597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816621094628e-1 5.169023863063e-1 4.475119110631e-1 7.688223702471e-1 4.516003155384e-1 5.028462055852e-1 1.697731082445e-1 4.962615203802e-1 4.836962272259e-2 3.363406015890e-2 2.081844937716e-3 3.164532383919e-2 4.619202811132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001672487293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776825550479e-1 5.188462805353e-1 4.566926669545e-1 7.546916001301e-1 4.499959720244e-1 4.898689469001e-1 1.840886428682e-1 5.027436005959e-1 4.589554454863e-2 3.512623027373e-2 4.188556069691e-3 3.406317595738e-2 4.778871538730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003245668664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849978489440e-1 5.144735597768e-1 4.522387449517e-1 7.580257072328e-1 4.545936039488e-1 4.927934598072e-1 1.781661281126e-1 5.012441667975e-1 4.621679829193e-2 3.297637607478e-2 3.699229436903e-3 3.627510874059e-2 4.754493654810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994818496906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778151671335e-1 5.186441524671e-1 4.445894108978e-1 7.511300036791e-1 4.398122560049e-1 5.075820800180e-1 1.810824426335e-1 5.067674845072e-1 4.826724810323e-2 3.423787530935e-2 2.897898251131e-3 3.533133150702e-2 4.666114639438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017596056146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973495573567e-1 5.075778018253e-1 4.397768537484e-1 7.611328821807e-1 4.724970253990e-1 5.123306062451e-1 1.849874311009e-1 4.796801197257e-1 4.822939297910e-2 3.429915928644e-2 5.483114810128e-3 2.700489172252e-2 4.724721976652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985048551932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885406440341e-1 5.875198061535e-1 3.864988667914e-1 5.844211185475e-1 3.902975818201e-1 5.494419169690e-1 2.949005804266e-1 5.201034072358e-1 5.174430457412e-2 6.013030124002e-2 6.085668865923e-2 5.671765834266e-2 5.387567713762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018139929016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939335500552e-1 5.089038692545e-1 4.858372623464e-1 7.450825139622e-1 4.496670485729e-1 4.606098668482e-1 1.977781708755e-1 5.119053229552e-1 4.517540378318e-2 2.452456032618e-2 8.502113357835e-3 3.857327579215e-2 4.764697088609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013669579361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902757073026e-1 5.132060506403e-1 4.708592684637e-1 7.659702032262e-1 4.345525178033e-1 4.753620821262e-1 1.719684673745e-1 5.260583600925e-1 4.696953299012e-2 2.603185525977e-2 4.065206379728e-3 3.878799785616e-2 4.956232984586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978540759133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929742959649e-1 5.866529009642e-1 3.804432375993e-1 5.779881327446e-1 3.957897897714e-1 5.500411126821e-1 2.934035494598e-1 5.209290559049e-1 5.025408663463e-2 6.077397847958e-2 6.434779805852e-2 5.184671193203e-2 5.309610893678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016230086045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962926355180e-1 5.072401569300e-1 4.448100707127e-1 7.562475329164e-1 4.794618366525e-1 5.071329066585e-1 1.913959648290e-1 4.731552037958e-1 4.675332835089e-2 3.391039983331e-2 7.009071862083e-3 2.596911532312e-2 4.685186266300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012132302533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924880836249e-1 5.090693107908e-1 4.625410033049e-1 7.599107015483e-1 4.590642065571e-1 4.961781645335e-1 1.875968912589e-1 4.839595317052e-1 4.836842935330e-2 3.091211894254e-2 7.624279287117e-3 2.881105319192e-2 4.560852843478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995263623438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782025291272e-1 5.190215539552e-1 4.409603338205e-1 7.524106886862e-1 4.532463692827e-1 5.031571125651e-1 1.776933696759e-1 5.054612588736e-1 4.599219395104e-2 3.312772373371e-2 2.900634742364e-3 3.404084469477e-2 4.904901032953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995609546903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796890410584e-1 5.175827652112e-1 4.410931598697e-1 7.543337974225e-1 4.591865029770e-1 5.024235780001e-1 1.789597103572e-1 4.989823077839e-1 4.560824843129e-2 3.328402104187e-2 3.828833698182e-3 3.245162237551e-2 4.818595867566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015053532774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000478524423e-1 5.073654642359e-1 4.621261244119e-1 7.516831824973e-1 4.599576459327e-1 5.084919608912e-1 1.840080604538e-1 4.788373634170e-1 4.973720774769e-2 3.518711247388e-2 5.478139209680e-3 2.727414715727e-2 4.485927190333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038063484936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130447355173e-1 5.028643366627e-1 4.774572561985e-1 7.587834909288e-1 4.973936273756e-1 4.901807458638e-1 1.869906914103e-1 4.508301556194e-1 4.832810126784e-2 2.892589699498e-2 1.299486488766e-2 2.459688591782e-2 4.567269629179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974486330013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968815275027e-1 5.872116345386e-1 4.171687418824e-1 5.505768393380e-1 3.964712906189e-1 5.068697988425e-1 2.885667898752e-1 5.550612523652e-1 5.001297532166e-2 4.320865346534e-2 7.093829277725e-2 6.378817868305e-2 4.773035480173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997141386754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976789168053e-1 5.831156782027e-1 3.772006230324e-1 6.067979814641e-1 4.058074858745e-1 5.114105997580e-1 2.884257897423e-1 5.412629068828e-1 6.084579602610e-2 6.580213763057e-2 5.086913297585e-2 5.806529073716e-2 4.985904762183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023951259449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016756383212e-1 5.057246509960e-1 4.608783574744e-1 7.591047904528e-1 4.551109213354e-1 5.062346867319e-1 1.786712562997e-1 4.915541766832e-1 4.965618128611e-2 3.451607433192e-2 3.428319603653e-3 3.001936560858e-2 4.737684032416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990313512986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993790967277e-1 5.805519629848e-1 4.063110476637e-1 5.956470706904e-1 3.781187981124e-1 5.333825206614e-1 2.958852899555e-1 5.222196783698e-1 5.261424885402e-2 5.511294774506e-2 5.734015537781e-2 5.986683479295e-2 5.388386105080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980192467657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894312758103e-1 5.875523593288e-1 3.845312663790e-1 5.531517582647e-1 4.232877895155e-1 5.423085883092e-1 3.069824278638e-1 5.078843776690e-1 4.660925284860e-2 6.458757855923e-2 6.897972907881e-2 5.124053203912e-2 5.364553199104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020372845065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015650131943e-1 5.047942659367e-1 4.645523680909e-1 7.677077572487e-1 4.535400834270e-1 4.778790672083e-1 1.787646645075e-1 5.091019066431e-1 4.629344292100e-2 2.686203334425e-2 5.197015065452e-3 3.518542146711e-2 4.892980601073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994682925799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792027473899e-1 5.171563130107e-1 4.579175120320e-1 7.530332262408e-1 4.422550958059e-1 4.935270696186e-1 1.810630284179e-1 5.057794996832e-1 4.752483166383e-2 3.058029517728e-2 3.754853602670e-3 3.640259570282e-2 4.648585745307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978041677129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886945974141e-1 5.896412245238e-1 3.878681996575e-1 5.572410335685e-1 4.193213723127e-1 5.468410418967e-1 2.941313123528e-1 5.159146520612e-1 4.693689106886e-2 6.059909046323e-2 6.849307541898e-2 4.954588047491e-2 5.281330591565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998395042737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.034215587672e-1 5.785690739643e-1 4.004026909630e-1 6.011407461622e-1 3.961849131838e-1 5.321438898332e-1 2.925536490216e-1 5.122049668020e-1 5.191340488492e-2 5.832189007511e-2 5.674432169665e-2 5.925304075256e-2 5.554089663067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018962006423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021454301929e-1 5.035657682962e-1 4.921148729038e-1 7.547949456419e-1 4.505220788574e-1 4.514189049795e-1 1.905656927219e-1 5.133167090639e-1 4.521984141965e-2 2.473765810008e-2 7.551750918555e-3 3.538569598998e-2 4.762265733719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995483802255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849488492884e-1 5.156076104653e-1 4.522414579882e-1 7.525624882574e-1 4.493313631892e-1 4.948421845436e-1 1.795168430410e-1 5.036279782039e-1 4.675571077807e-2 3.173042996034e-2 3.801173314075e-3 3.357418202399e-2 4.694353120178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973720835477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847200503626e-1 5.925009062414e-1 4.018127690181e-1 5.572253335401e-1 3.933704641965e-1 5.406321840066e-1 2.976247547227e-1 5.275135453440e-1 4.826581435831e-2 5.743958584782e-2 6.821158378656e-2 5.324655496512e-2 5.115728908731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027792536791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025410326284e-1 5.082609796934e-1 4.356143738024e-1 7.712661860754e-1 5.073538347723e-1 5.182363647941e-1 1.740429253419e-1 4.506373929385e-1 4.878396965498e-2 3.196514251145e-2 9.597349939902e-3 2.321844836708e-2 4.627453627159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994975480651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786785686292e-1 5.175137545545e-1 4.557440531034e-1 7.458524154906e-1 4.398107893323e-1 5.059702857219e-1 1.860331162419e-1 4.988761065341e-1 4.978287000144e-2 3.585764857946e-2 3.119178005806e-3 3.242017828511e-2 4.531651617128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990057289662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781462865138e-1 5.186676338707e-1 4.481927044703e-1 7.515959176559e-1 4.439843727812e-1 5.032624369742e-1 1.778802244001e-1 5.049020983716e-1 4.755655178621e-2 3.309804357209e-2 3.143759366166e-3 3.317280520553e-2 4.645445469453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034822265871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188070728843e-1 4.967351471262e-1 4.779590950975e-1 7.452118375350e-1 4.850714765531e-1 4.835102307772e-1 2.046766739400e-1 4.635124483571e-1 4.775579909543e-2 2.568198350319e-2 1.386480045854e-2 2.772948058877e-2 4.430621995435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984657047916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.824014345117e-1 5.887907174148e-1 3.892883590890e-1 5.860593658869e-1 3.928440383854e-1 5.374321415748e-1 3.026375549210e-1 5.161738607995e-1 5.073307948379e-2 6.273379706531e-2 5.825391344739e-2 5.962477528166e-2 5.768401005489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022193590887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050168329174e-1 5.032492045093e-1 4.728213363150e-1 7.617490944263e-1 4.585941805717e-1 4.693466301882e-1 1.837410129517e-1 5.056507349050e-1 4.585350170539e-2 2.666286856368e-2 5.779336199641e-3 3.509804658149e-2 4.863081105188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017108561015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985514142423e-1 5.054653111753e-1 4.682300610959e-1 7.517230274995e-1 4.496635000488e-1 4.909933273390e-1 1.957843493580e-1 4.945625570723e-1 4.782540807629e-2 3.029976409954e-2 6.896892128655e-3 3.146407544011e-2 4.564887343965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011349941337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929834921591e-1 5.088626031018e-1 4.615119420366e-1 7.514794459179e-1 4.468380458922e-1 4.926964742539e-1 1.975757976581e-1 4.959029796264e-1 4.792245134120e-2 3.025744944071e-2 7.796343667638e-3 3.146700065431e-2 4.605591558747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994663255962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999657385272e-1 5.783498175097e-1 4.062119342388e-1 5.849167218919e-1 4.017538619728e-1 4.692878220184e-1 3.023722116371e-1 5.635847799434e-1 5.342443448349e-2 4.912206874033e-2 6.721903683178e-2 6.674765457081e-2 5.170717359664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996221819948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074094792382e-1 5.753079380027e-1 4.001206603001e-1 6.029200922784e-1 4.088658708430e-1 4.684162227315e-1 2.954874360061e-1 5.533074206220e-1 5.569246021943e-2 5.361015636540e-2 6.069815037000e-2 6.327325753789e-2 5.111267543340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008582608547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933484988857e-1 5.088772812845e-1 4.594314278166e-1 7.518175223610e-1 4.442819031506e-1 4.960681540916e-1 1.955232771340e-1 4.951202878953e-1 4.840724228003e-2 3.213752494012e-2 6.493386937482e-3 3.126969909369e-2 4.580640267692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013876473469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888216181931e-1 5.131031416533e-1 4.667285561702e-1 7.540642008745e-1 4.442574237515e-1 4.794115174055e-1 1.850403136833e-1 5.201917642350e-1 4.599073219126e-2 2.612392732645e-2 5.456673733235e-3 3.570190437419e-2 4.898469987733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998883358123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769018380552e-1 5.197086086319e-1 4.324081466005e-1 7.566015815501e-1 4.499780017464e-1 5.108756621135e-1 1.796004022791e-1 5.053234925163e-1 4.715748194582e-2 3.407115592640e-2 2.909735046142e-3 3.490044046828e-2 4.844681124312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995390592187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761252583855e-1 5.203066241235e-1 4.470358353271e-1 7.533854179051e-1 4.448882403801e-1 4.991736231937e-1 1.805477706947e-1 5.068893696974e-1 4.662835657898e-2 3.375313192493e-2 3.469672721504e-3 3.474140013837e-2 4.844589111644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017330779087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963987134178e-1 5.073006691320e-1 4.651052534682e-1 7.618533914447e-1 4.466591190956e-1 4.803016243683e-1 1.826075837964e-1 5.153987388267e-1 4.601887404964e-2 2.678986601081e-2 5.195269789699e-3 3.493457900095e-2 4.876709668631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994625513491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773062169472e-1 5.198691120533e-1 4.470655439554e-1 7.533933039156e-1 4.440929086868e-1 5.068537230380e-1 1.771333938483e-1 5.041434598142e-1 4.821371408214e-2 3.403986602685e-2 2.434320392474e-3 3.325589639055e-2 4.682405433973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993560827060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759353341491e-1 5.197165548434e-1 4.464063919460e-1 7.512797956923e-1 4.388154617646e-1 5.034150339234e-1 1.803509243409e-1 5.126390836369e-1 4.753128257600e-2 3.330629612002e-2 2.862387281377e-3 3.379680953418e-2 4.750547125201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997703224765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789563967719e-1 5.174761784885e-1 4.491394232334e-1 7.618147963655e-1 4.443078763865e-1 5.009389986448e-1 1.751328088582e-1 5.055519992231e-1 4.695528597205e-2 3.306806131682e-2 2.372814680025e-3 3.463967585774e-2 4.734890896635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997749200139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812780109517e-1 5.170903988964e-1 4.454357838858e-1 7.622185476802e-1 4.435256172926e-1 5.061063788153e-1 1.710099932960e-1 5.075792973315e-1 4.684759889502e-2 3.270963238879e-2 1.684524684503e-3 3.437208356233e-2 4.789133245918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020630926002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997465066281e-1 5.053964005946e-1 4.676651697130e-1 7.621881116184e-1 4.583791821094e-1 5.008109319237e-1 1.809894283735e-1 4.815021838688e-1 4.964950223621e-2 3.474774298919e-2 5.562297537977e-3 2.852970328141e-2 4.546376512736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993740114560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774631240230e-1 5.181472706798e-1 4.355242377022e-1 7.525615066544e-1 4.556620525586e-1 5.124745880679e-1 1.812899127354e-1 4.960903098423e-1 4.712301043646e-2 3.589507781640e-2 3.205040021946e-3 3.114083361475e-2 4.716315040679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017364286153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998368675772e-1 5.053962792047e-1 4.543351192785e-1 7.490351154231e-1 4.825434244702e-1 5.065962240147e-1 1.925583201093e-1 4.659105226396e-1 4.751948653530e-2 3.312200332582e-2 7.468078470583e-3 2.735652930507e-2 4.568631579922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996950279713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024499138459e-1 5.792757059172e-1 3.900459473400e-1 6.111851951642e-1 3.957527194872e-1 5.076873144979e-1 2.907524239177e-1 5.386919099221e-1 6.062871110071e-2 6.497642812442e-2 5.191134827078e-2 5.342525688736e-2 5.016740523774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015343852433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948069714026e-1 5.100283878749e-1 4.647744682853e-1 7.492571512579e-1 4.671457877623e-1 4.996750692993e-1 1.883918885198e-1 4.793292512088e-1 4.789103106758e-2 3.375149238696e-2 7.022232614167e-3 2.700912088321e-2 4.626099987056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983907232132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941011985120e-1 5.840096550924e-1 4.104576575799e-1 5.734991894156e-1 3.982939008735e-1 5.037882482901e-1 2.929235285414e-1 5.473467302653e-1 5.394770233186e-2 5.250829827690e-2 6.375663544767e-2 6.251191362427e-2 4.676257388111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996048014929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.055389959857e-1 5.780392136509e-1 4.116434062676e-1 5.933689794224e-1 3.969740732450e-1 5.038740999646e-1 2.911593333266e-1 5.370999355659e-1 5.631806869870e-2 5.790752997495e-2 5.958532441570e-2 5.673418089543e-2 4.780487351586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017500462858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013899958741e-1 5.038822029824e-1 4.609531470545e-1 7.492685323409e-1 4.867939017133e-1 4.990146624223e-1 1.946289239327e-1 4.613448627255e-1 4.696024336513e-2 3.201398389466e-2 8.652649206429e-3 2.738544355662e-2 4.521191378960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994136203675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834242864894e-1 5.162990396890e-1 4.511027375414e-1 7.579360917850e-1 4.453866033837e-1 5.001041519554e-1 1.741516649705e-1 5.052572620615e-1 4.715366830573e-2 3.129029474445e-2 2.763017554528e-3 3.221828904166e-2 4.704909615299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993105051382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793849394599e-1 5.178661210456e-1 4.381084053466e-1 7.520891268068e-1 4.515163346533e-1 5.064693942670e-1 1.812463054911e-1 5.028786603530e-1 4.602824236251e-2 3.294403992772e-2 3.302377508239e-3 3.273098208633e-2 4.854012207418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994811535404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814996469355e-1 5.176225350277e-1 4.415439433035e-1 7.521832336436e-1 4.556308426873e-1 5.036428813817e-1 1.782769432405e-1 5.007064252292e-1 4.573543976577e-2 3.329182903040e-2 3.427877011883e-3 3.257611104279e-2 4.867382710383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994403537694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799858098754e-1 5.176769547967e-1 4.495114775213e-1 7.553470863041e-1 4.438347626718e-1 5.056552925783e-1 1.767298257703e-1 5.013986578848e-1 4.812341249825e-2 3.368972272998e-2 2.737784226254e-3 3.320112502092e-2 4.651162581608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994212815052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836839016822e-1 5.159553544529e-1 4.501596745528e-1 7.609921089088e-1 4.461681761069e-1 4.974759269524e-1 1.724749165538e-1 5.061149740996e-1 4.653596102891e-2 3.210056661313e-2 2.357636651593e-3 3.255936939597e-2 4.763424805354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995469204032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821677082968e-1 5.168312642785e-1 4.455159230511e-1 7.609162671302e-1 4.497569963861e-1 5.060262773185e-1 1.716666152061e-1 5.017946663510e-1 4.748883126758e-2 3.233719034885e-2 1.794778631165e-3 3.205786616079e-2 4.711481960523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995069313055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811811209821e-1 5.166511329638e-1 4.496253941864e-1 7.582778080554e-1 4.476310650441e-1 5.017170922403e-1 1.764614939918e-1 5.003899773950e-1 4.768241225637e-2 3.285892178256e-2 2.462225873115e-3 3.355913372589e-2 4.657153455791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018927579503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987329445736e-1 5.074682041681e-1 4.799629550740e-1 7.570372349135e-1 4.513552151176e-1 4.658145415683e-1 1.838223688390e-1 5.128324932933e-1 4.535685560238e-2 2.527245108466e-2 5.734456825255e-3 3.657698453432e-2 4.896087390918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996932247891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785884152901e-1 5.184680023710e-1 4.446234032763e-1 7.545057511258e-1 4.482862060198e-1 5.063671649967e-1 1.786186156540e-1 5.028384064312e-1 4.811733981838e-2 3.353712940010e-2 2.708783689226e-3 3.368841384901e-2 4.658461596954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995347428497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815364806220e-1 5.168048748799e-1 4.491193136840e-1 7.584660248632e-1 4.433465879427e-1 5.029603984681e-1 1.756182323890e-1 5.036156499744e-1 4.804872195201e-2 3.373442148578e-2 2.476192932078e-3 3.304642223595e-2 4.657410706809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019607631506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992401380886e-1 5.068213645597e-1 4.519985486496e-1 7.583472856241e-1 4.821112421953e-1 5.009624254483e-1 1.846787769735e-1 4.740391175087e-1 4.721957332263e-2 3.356739867626e-2 6.038574683166e-3 2.766604456888e-2 4.691714120760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993872366403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986057114967e-1 5.832808186359e-1 3.908778449014e-1 5.883106870353e-1 4.095196390170e-1 5.378320005431e-1 2.915416376738e-1 5.104681545459e-1 4.933900574438e-2 6.290292321493e-2 5.988681780476e-2 5.626394231756e-2 5.504318347191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996710065626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757375612108e-1 5.196836097505e-1 4.498789677530e-1 7.571020035320e-1 4.439430994923e-1 4.985528215011e-1 1.804299947882e-1 5.051903849810e-1 4.751990144883e-2 3.383575124379e-2 2.548958632434e-3 3.516080659593e-2 4.712620469600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008488511795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884831636558e-1 5.140768219705e-1 4.715470995544e-1 7.558283821047e-1 4.419183424485e-1 4.701412575532e-1 1.827422850363e-1 5.220694985816e-1 4.587719100037e-2 2.542946196810e-2 5.797364765097e-3 3.544040599343e-2 4.913723716262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974155365660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940924310362e-1 5.873421163089e-1 3.973510516466e-1 5.786715448889e-1 3.846451451502e-1 5.450368628590e-1 2.827060199354e-1 5.265331619732e-1 5.041432008054e-2 5.616787037648e-2 6.229805518446e-2 5.750911232561e-2 5.138767389427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036320756993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162346515291e-1 4.972973650027e-1 4.747011201245e-1 7.688127899450e-1 4.710458063689e-1 4.698625004662e-1 1.829372822579e-1 4.953085180591e-1 4.618353016286e-2 2.677070318915e-2 9.317989711328e-3 2.946639400469e-2 4.838210617158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021316930275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956623656153e-1 5.089252167232e-1 4.489704435838e-1 7.689239359961e-1 4.695720433154e-1 4.991976773707e-1 1.755544487338e-1 4.890530115035e-1 4.720023704035e-2 3.616165538111e-2 5.158419948962e-3 2.905121166269e-2 4.788626339965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006162368834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828004927347e-1 5.141000629478e-1 4.441014435211e-1 7.743953411404e-1 4.537197742121e-1 4.995920719678e-1 1.720891459120e-1 4.994674341318e-1 4.662881174334e-2 3.429326152562e-2 1.659996313232e-3 3.559566028052e-2 4.771887240381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000052891940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794343657156e-1 5.166338009306e-1 4.479721294039e-1 7.524374088943e-1 4.549660056655e-1 4.979439911472e-1 1.835648504793e-1 4.991409693533e-1 4.663459103415e-2 3.511491334070e-2 3.170205325801e-3 3.560709090064e-2 4.743256974871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992511995335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778203809489e-1 5.196693993481e-1 4.465785008960e-1 7.511190444333e-1 4.436080312712e-1 5.079663112349e-1 1.793027378655e-1 5.006358751285e-1 4.916179602563e-2 3.376328484006e-2 2.533312353229e-3 3.419015468349e-2 4.616316630648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985400302495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895647755837e-1 5.863536505165e-1 3.844577301692e-1 5.929346149059e-1 3.913908995815e-1 5.471203001823e-1 2.895172329413e-1 5.211742807008e-1 5.061597918079e-2 6.190745012532e-2 5.847428519244e-2 5.655357931702e-2 5.533552409810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981359917025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957818209894e-1 5.853529091103e-1 3.943303460298e-1 5.786882129980e-1 3.937229062844e-1 5.440060817749e-1 2.894817618310e-1 5.201097251033e-1 5.024508464924e-2 5.826573471897e-2 6.476730624905e-2 5.526170901429e-2 5.134631827244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014488101261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928115000565e-1 5.110280343082e-1 4.763834912496e-1 7.599753740915e-1 4.469463531940e-1 4.657141542399e-1 1.829262772681e-1 5.177993330899e-1 4.592540499551e-2 2.504423339796e-2 5.890033491659e-3 3.532003904995e-2 4.872387282845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996520116171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800929098235e-1 5.174113879443e-1 4.483014858879e-1 7.552342704467e-1 4.479701559182e-1 5.027608493306e-1 1.782101245164e-1 5.027148099885e-1 4.777795652524e-2 3.304746048474e-2 2.559702134722e-3 3.379464170898e-2 4.664436146094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997190825908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793502137578e-1 5.183874795359e-1 4.411548598034e-1 7.565020276719e-1 4.437063051349e-1 5.082822847290e-1 1.764012716815e-1 5.095315314846e-1 4.716898431154e-2 3.297102632797e-2 2.069349458599e-3 3.337661447874e-2 4.828887753194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010928017396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919356006287e-1 5.108259249101e-1 4.426207125805e-1 7.530297851172e-1 4.719433877248e-1 5.114482116527e-1 1.847921593782e-1 4.831387693183e-1 4.780359528130e-2 3.314688970941e-2 5.522020028175e-3 2.788275148065e-2 4.683820958638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995243463812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802014128149e-1 5.177163460802e-1 4.506608516417e-1 7.546216784069e-1 4.407958905409e-1 5.059808576442e-1 1.770008266647e-1 5.039819570733e-1 4.833553763152e-2 3.342674879142e-2 2.791573469754e-3 3.327649777377e-2 4.645328527923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994220345326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838224157160e-1 5.165570523152e-1 4.431826158406e-1 7.505050100054e-1 4.572448498044e-1 5.004973480012e-1 1.800907197406e-1 4.993049001369e-1 4.540751787172e-2 3.280488255049e-2 3.987803054400e-3 3.236975810730e-2 4.844547218140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977139200743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946494541095e-1 5.855763931751e-1 4.324417027344e-1 5.482213216216e-1 3.897831890044e-1 4.946765542655e-1 2.980061802406e-1 5.566376081582e-1 5.004359210175e-2 4.368968817103e-2 7.248030297486e-2 6.448215356769e-2 4.645106061824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017926126062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941134304821e-1 5.110246170303e-1 4.664239092323e-1 7.547459719958e-1 4.692683619382e-1 4.958784967587e-1 1.853874485270e-1 4.796387438619e-1 4.737728562286e-2 3.218758395153e-2 7.327720887928e-3 2.782948883544e-2 4.672306693749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998633081605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772701695917e-1 5.195103582445e-1 4.455327116443e-1 7.592087032577e-1 4.449206460628e-1 5.055751722080e-1 1.753167981244e-1 5.070183173546e-1 4.770411594140e-2 3.437907354862e-2 1.971431231738e-3 3.263194742366e-2 4.759363697180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001751207328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812332975830e-1 5.156644572047e-1 4.518951518404e-1 7.611978140189e-1 4.428637243830e-1 5.012835756003e-1 1.796198072499e-1 5.034188822328e-1 4.779567257407e-2 3.442429032720e-2 3.010961011495e-3 3.308047120042e-2 4.626310210163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995573368642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788382312695e-1 5.175942930960e-1 4.416534729472e-1 7.531263248879e-1 4.532797519508e-1 5.071032259676e-1 1.809528141978e-1 4.974661748187e-1 4.738233188996e-2 3.535744355630e-2 3.327106016423e-3 3.258602778671e-2 4.690617025713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019697432947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968173102562e-1 5.068062378929e-1 4.644492422129e-1 7.694020962675e-1 4.506772353505e-1 5.020836653380e-1 1.780874687528e-1 4.881174424873e-1 4.949645859014e-2 3.334209601785e-2 5.642898629180e-3 2.900970184082e-2 4.576557931096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002278748871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830105159110e-1 5.160068463867e-1 4.527711581320e-1 7.630741303184e-1 4.407549382806e-1 5.065396637119e-1 1.719843209652e-1 5.021618916190e-1 4.947171775225e-2 3.666930224530e-2 1.711652337799e-3 3.266856497346e-2 4.545404623775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997702528731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768632967368e-1 5.190157973333e-1 4.484693227734e-1 7.573730498268e-1 4.484821598461e-1 4.995790006427e-1 1.764948116267e-1 5.061536881182e-1 4.671587331803e-2 3.521645602337e-2 2.632717111968e-3 3.293567557995e-2 4.777067979394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015649431366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919667530341e-1 5.110719990588e-1 4.467699920573e-1 7.571423299184e-1 4.783100861424e-1 5.080641269900e-1 1.829784078573e-1 4.777571335575e-1 4.778536381391e-2 3.378041631027e-2 5.839113697441e-3 2.714680304345e-2 4.703690588508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998725265586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815717678583e-1 5.169519346624e-1 4.442397667057e-1 7.625446051158e-1 4.491820722909e-1 5.026670548489e-1 1.738294183007e-1 5.041239947195e-1 4.666749756468e-2 3.347376790521e-2 1.903839905307e-3 3.343835228275e-2 4.813119342591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997931403351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833904781046e-1 5.153021509476e-1 4.443900707778e-1 7.647716181251e-1 4.511514498279e-1 5.021042091784e-1 1.720166207119e-1 5.025726772645e-1 4.670021370698e-2 3.302045111108e-2 2.109370758380e-3 3.296771572211e-2 4.743437711422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998296252531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812754029533e-1 5.166848782342e-1 4.481624042572e-1 7.561353071972e-1 4.431780723342e-1 5.023824617309e-1 1.789392022458e-1 5.079209665009e-1 4.743655474064e-2 3.171423479288e-2 2.809212669232e-3 3.450012715174e-2 4.715742772273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987885024301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936356254423e-1 5.856751327069e-1 3.980317320048e-1 5.943901377241e-1 3.821832714036e-1 5.403452481873e-1 2.878267596436e-1 5.231756536608e-1 5.155130961863e-2 5.857657433317e-2 5.805933225749e-2 6.053065678586e-2 5.390359053222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974936956404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942157860760e-1 5.861771710409e-1 3.786351639950e-1 5.801081784174e-1 4.014145231427e-1 5.516172080037e-1 2.839753139860e-1 5.219787613950e-1 4.833451432870e-2 6.125884438570e-2 6.366464540059e-2 5.065908853592e-2 5.289775769583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015339354986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920562692649e-1 5.100005975093e-1 4.621492807501e-1 7.686617526031e-1 4.492515244762e-1 4.801004266888e-1 1.761634598068e-1 5.160695777241e-1 4.650016268060e-2 2.653159284588e-2 4.127018248687e-3 3.429391950426e-2 4.943377288339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996100577766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768069836758e-1 5.189158163015e-1 4.529624808899e-1 7.527578055270e-1 4.432842062931e-1 4.976572486996e-1 1.801073096824e-1 5.072376800505e-1 4.730315714154e-2 3.471246830001e-2 2.897809061511e-3 3.453835102522e-2 4.691926111762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021585797211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001293459135e-1 5.061066533226e-1 4.612872816509e-1 7.656130527391e-1 4.561655456445e-1 4.803806745586e-1 1.765592050319e-1 5.117168592861e-1 4.624686415665e-2 2.677587917223e-2 3.784832189745e-3 3.688341475789e-2 4.993618878762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015878340974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971359564515e-1 5.082307405045e-1 4.426652429727e-1 7.670467191640e-1 4.677630012412e-1 5.106912554339e-1 1.750303310124e-1 4.852613799322e-1 4.886310805091e-2 3.340608910945e-2 3.442174751785e-3 2.939805649633e-2 4.694428585301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997987200633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791041353571e-1 5.175605126336e-1 4.501093741219e-1 7.616809641447e-1 4.397489936375e-1 5.049855275371e-1 1.759563663832e-1 5.048019228490e-1 4.848869420425e-2 3.432898863127e-2 2.146420811383e-3 3.290506234751e-2 4.617023797460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998012126915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791015963045e-1 5.177532863591e-1 4.405736912286e-1 7.630178948459e-1 4.477483018132e-1 5.054242634081e-1 1.723728700709e-1 5.081286523002e-1 4.682921200283e-2 3.459833179280e-2 1.690463616276e-3 3.266402698236e-2 4.810953618969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985905163317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864445149409e-1 5.862765793085e-1 4.036708516266e-1 5.894092237217e-1 3.835575243632e-1 5.336282329948e-1 2.980096454775e-1 5.199026807021e-1 5.199082763981e-2 5.929018991186e-2 5.871185019942e-2 6.075298053053e-2 5.426006189981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014367485370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970160655330e-1 5.075191018403e-1 4.513167323860e-1 7.555050533917e-1 4.673594603048e-1 5.025838632802e-1 1.835982288744e-1 4.868241909799e-1 4.747599618728e-2 3.294169763840e-2 5.132498169182e-3 2.955806345017e-2 4.753653333503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992515084417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773714034646e-1 5.194986267732e-1 4.419753015764e-1 7.538270485495e-1 4.448321610088e-1 5.084184149959e-1 1.780921689802e-1 5.052855980054e-1 4.801532520756e-2 3.323462571493e-2 2.578406513299e-3 3.265104361964e-2 4.673496000801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992883849824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767672614090e-1 5.186308348707e-1 4.512165251981e-1 7.530119965551e-1 4.357752316517e-1 5.009449269257e-1 1.808145659094e-1 5.124638877130e-1 4.781082043574e-2 3.227104215135e-2 2.827880662246e-3 3.354598253871e-2 4.680289380337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017425395117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967995907700e-1 5.079012930247e-1 4.464947676705e-1 7.512004152179e-1 4.821512630862e-1 5.069429165403e-1 1.901051120250e-1 4.744328685321e-1 4.709752163165e-2 3.372520027195e-2 7.314359775148e-3 2.641258782091e-2 4.684749875096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977164379163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894605125408e-1 5.866100921136e-1 3.826049567132e-1 5.665809747308e-1 4.127264094663e-1 5.479317995736e-1 2.986416083531e-1 5.132833781612e-1 4.810098822999e-2 6.174329953538e-2 6.722855879255e-2 5.068736528910e-2 5.156443566352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015301769333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934442779250e-1 5.099675643920e-1 4.637255321022e-1 7.610329119310e-1 4.453095045372e-1 4.812982966399e-1 1.789293246945e-1 5.194192310453e-1 4.660983201207e-2 2.633022510872e-2 4.724750820126e-3 3.561959787401e-2 4.889072025114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997294009704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799317257862e-1 5.182042154085e-1 4.431450878362e-1 7.561523425610e-1 4.425919577113e-1 5.067025859939e-1 1.791223423473e-1 5.050345630860e-1 4.816455243614e-2 3.325130634778e-2 2.842698138588e-3 3.503076780695e-2 4.711986424470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994195907880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791982728833e-1 5.183306841585e-1 4.453232619356e-1 7.601831632394e-1 4.484663844024e-1 5.060007078090e-1 1.725564749990e-1 5.029044177266e-1 4.742284935807e-2 3.227504596235e-2 1.970163941737e-3 3.247016585618e-2 4.709431560752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999529442658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823508766518e-1 5.163067403947e-1 4.507004723083e-1 7.566982908742e-1 4.477609527673e-1 4.983924438043e-1 1.796608822338e-1 5.042230931756e-1 4.657855077757e-2 3.235094363810e-2 3.220026581628e-3 3.352958226907e-2 4.775658718175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999228635588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832953568810e-1 5.153231515998e-1 4.547890495925e-1 7.547436889913e-1 4.438802265004e-1 4.943565665019e-1 1.805261823782e-1 5.069814677191e-1 4.716495054334e-2 3.219178083111e-2 3.886755531436e-3 3.501970767071e-2 4.706975084718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018029585566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988167925517e-1 5.062061446969e-1 4.888484830592e-1 7.453799432445e-1 4.499741461178e-1 4.554703934820e-1 1.951337992902e-1 5.168515883978e-1 4.481522619558e-2 2.438827510876e-2 8.102242966448e-3 3.618546115889e-2 4.785708929625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992361548641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804533629969e-1 5.178824534217e-1 4.413424558887e-1 7.505931290028e-1 4.490764924447e-1 5.027888130049e-1 1.790450753214e-1 5.064099590784e-1 4.592344822791e-2 3.261495423863e-2 2.902748814083e-3 3.429791175608e-2 4.903074444533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995811847915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813431574142e-1 5.173026154730e-1 4.495911225759e-1 7.613707065049e-1 4.448223017081e-1 5.027784785172e-1 1.718541705998e-1 5.051268401712e-1 4.765176155012e-2 3.200983923925e-2 2.144550732067e-3 3.288142315623e-2 4.693488027344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997697228328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823889695565e-1 5.156114142744e-1 4.542078393243e-1 7.564077406225e-1 4.483420874281e-1 4.971732263505e-1 1.794455372275e-1 5.007390931811e-1 4.751185259941e-2 3.160933480797e-2 3.703206277973e-3 3.432984936416e-2 4.622707731383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997232889365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830376500955e-1 5.159459924754e-1 4.482626961135e-1 7.565716185000e-1 4.472922841581e-1 4.998841232336e-1 1.785299481243e-1 5.057038763895e-1 4.683167187319e-2 3.103961015772e-2 3.659270275588e-3 3.324095408406e-2 4.723319388505e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997681356130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214208774334e0 4.009505516104e-1 1.175143015930e0 1.139506225044e0 1.873597120421e0 1.410244053096e-1 7.570376377412e-2 -7.013550278948e-2 5.240727926341e-3 1.669042269947e-2 1.256866596166e-2 9.573257543531e-3 3.609928364800e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993650809455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216636624044e0 3.992459504670e-1 1.693392487054e0 1.131415133664e0 1.355694519357e0 -1.438441250916e-2 7.438260371414e-2 8.975204564018e-2 4.066453818330e-3 1.121460599740e-2 1.261566011222e-2 1.473322566895e-2 4.885912428139e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980570488145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196479101082e0 4.111732826338e-1 1.695826742618e0 1.128715134465e0 1.338360181871e0 -1.114401769499e-2 7.618662244579e-2 9.719118344766e-2 3.899861485346e-3 1.141309865529e-2 1.285621747777e-2 1.503656369824e-2 4.576515959804e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992064035879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206494314575e0 4.051494018433e-1 1.163778769423e0 1.142351815633e0 1.872675250844e0 1.450292877566e-1 7.683836458968e-2 -6.810997016741e-2 5.072062932511e-3 1.723527254639e-2 1.239368107911e-2 9.759783253777e-3 3.396001570273e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995121026763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225258146751e0 3.950704480832e-1 1.694844796696e0 1.137878773714e0 1.346152130838e0 -1.454080982713e-2 7.486510889437e-2 8.852494208300e-2 4.007190006185e-3 1.107831291049e-2 1.253951034058e-2 1.468706063655e-2 4.755415635843e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987547278281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206231745426e0 4.049970832883e-1 1.689675737727e0 1.128820522841e0 1.348647556195e0 -1.048237290722e-2 7.648611181845e-2 9.513584814601e-2 4.211098803886e-3 1.126759231567e-2 1.290797692841e-2 1.479306353721e-2 4.855314160322e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996751861814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230209449953e0 3.928870523509e-1 1.171596298850e0 1.143639586567e0 1.866780291013e0 1.388363373510e-1 7.345287431795e-2 -6.746184343238e-2 5.072784473329e-3 1.618220296774e-2 1.267951320305e-2 9.052061893066e-3 3.825252305999e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992590973953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217328742358e0 4.013236974043e-1 1.661759076428e0 1.125187373955e0 1.389973506320e0 -5.525193925638e-3 7.616714074569e-2 7.850356876149e-2 3.768441218418e-3 1.143319770657e-2 1.247727876035e-2 1.540995566320e-2 4.784188556973e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947008349547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.152816683537e0 4.348763455573e-1 1.112759265473e0 1.115386823569e0 1.838138000822e0 1.951478817647e-1 8.857767516017e-2 -4.284482523709e-2 5.399615131977e-3 1.750872301862e-2 1.537507729447e-2 9.579318964323e-3 4.287764491103e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984018721703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203882626436e0 4.080590608792e-1 1.669166900156e0 1.126743456029e0 1.364433537264e0 -4.891933318799e-3 7.952913404895e-2 8.869530739633e-2 3.982692741276e-3 1.143637235763e-2 1.249355536884e-2 1.556458637477e-2 4.923425970292e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982590001866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207053391380e0 4.063220692486e-1 1.678262639357e0 1.119603227712e0 1.370898213239e0 -7.838667713831e-3 7.662128080433e-2 8.432127645348e-2 3.805672590210e-3 1.140368837982e-2 1.251245932149e-2 1.510177502148e-2 4.522976072358e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981211871728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199646751123e0 4.094368665553e-1 1.708293658662e0 1.115341938864e0 1.332584436901e0 -1.270668288224e-2 7.817748499476e-2 1.020000729327e-1 4.116208933508e-3 1.124794488617e-2 1.312802130398e-2 1.507580447251e-2 4.869364981551e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969599842137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186582650134e0 4.177921202846e-1 1.674480349148e0 1.117896950713e0 1.344739637611e0 -3.141626117664e-3 7.987854001577e-2 1.027335921175e-1 4.060703946286e-3 1.161226472096e-2 1.307937564123e-2 1.520531112519e-2 4.679972796903e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965778701110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176686369576e0 4.224670146619e-1 1.677562690080e0 1.113121308585e0 1.337961684388e0 -4.907200957828e-4 8.075890176653e-2 1.085909027813e-1 4.052147316607e-3 1.151301101899e-2 1.366707653098e-2 1.514215740788e-2 4.746157092816e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004026320497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237069316799e0 3.888243713701e-1 1.692892186789e0 1.150522180609e0 1.357452402936e0 -1.766395191901e-2 7.017244440480e-2 7.853865044654e-2 3.927810426748e-3 1.095543505519e-2 1.212598801400e-2 1.437809452940e-2 4.831391036095e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979078030868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201239894357e0 4.083694922530e-1 1.155305493022e0 1.126966145266e0 1.852997936700e0 1.597585461331e-1 8.030311839150e-2 -5.494877453081e-2 5.311395801580e-3 1.683719188972e-2 1.359780734444e-2 9.209146017496e-3 4.130638222615e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984954868747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209841864445e0 4.037509266517e-1 1.170595303891e0 1.130339030192e0 1.854705440747e0 1.526566399197e-1 7.598918274852e-2 -6.110841424190e-2 5.258651613411e-3 1.645152249098e-2 1.327116651593e-2 9.226809882693e-3 3.976743890885e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964783592567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174793737087e0 4.230407622376e-1 1.668094187633e0 1.127080631561e0 1.328965078960e0 2.855649647983e-3 8.053882153445e-2 1.099494203379e-1 4.263316091585e-3 1.159935404192e-2 1.363172503697e-2 1.511811620127e-2 4.852792195190e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.165264662359e-2" y3="-1.335482304089e-2" z3="2.647802909629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189594690716e0" y3="6.948846588921e-1" z3="-9.911918413208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152658542016e0" y3="2.141964686705e0" z3="-3.521324974838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.322468383945e-2" y3="2.892516593621e0" z3="5.245510932545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515386809784e0" y3="-2.508651074481e-3" z3="6.604325279226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270070780257e0" y3="6.824476306566e-1" z3="-2.321159783528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277827571512e0" y3="2.195400267487e0" z3="-1.571097658781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517657960241e0" y3="2.870626316647e0" z3="1.525783172938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951954131488e0" y3="1.804067900235e-2" z3="3.395493550275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710080921245e0" y3="7.217778358360e-1" z3="-1.487299036101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688295714699e0" y3="2.145279306605e0" z3="-2.001465004337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908102838352e0" y3="2.892149251963e0" z3="-2.269397026919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378136460253e0" y3="-1.467425706974e-2" z3="-5.134293823586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181636760697e0" y3="6.895017918017e-1" z3="-1.306646403379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213097824987e0" y3="2.141542159907e0" z3="-3.615027175907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401572186486e0" y3="2.872538318143e0" z3="3.953011689360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882496379096e0" y3="-1.684986670129e-2" z3="1.047543364421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650067551638e0" y3="6.851193109648e-1" z3="-2.284085293863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661101495605e0" y3="2.187355856456e0" z3="-8.167069802249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864662804605e0" y3="2.853160170128e0" z3="3.794573823020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230312972470e1" y3="-1.058529259751e-2" z3="2.243553310722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106652394462e1" y3="7.015378570381e-1" z3="2.281060115790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579698144e1" y3="2.139157538471e0" z3="3.673537144103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227610450458e1" y3="2.862259911774e0" z3="4.046926769787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471882417846e1" y3="1.652047162260e-2" z3="-4.286480719554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351684117568e1" y3="6.938031779543e-1" z3="1.109332568754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347048503014e1" y3="2.150487007417e0" z3="-5.060514765089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474231142848e1" y3="2.903568420753e0" z3="-1.389970728004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724283531415e1" y3="-2.756477507848e-2" z3="-3.485802966798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593653028126e1" y3="7.388576176308e-1" z3="-4.102112886271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599354225600e1" y3="2.169602634248e0" z3="-1.591666015027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719319763298e1" y3="2.837174740110e0" z3="-8.337411352487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969433410162e1" y3="2.522162950280e-2" z3="-3.005272364516e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846823232466e1" y3="7.404776844982e-1" z3="-1.553385793216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842647483967e1" y3="2.118224837216e0" z3="-1.678091656421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966062372569e1" y3="2.880968655856e0" z3="-3.013852135940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481387411786e-2" y3="4.245061380422e0" z3="3.292411576114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235134143757e0" y3="4.957785661369e0" z3="3.480743605601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231108325608e0" y3="6.384730486870e0" z3="5.146163012256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.086632000171e-4" y3="7.092981317844e0" z3="5.662983683914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497761719314e0" y3="4.272098178189e0" z3="3.780322804731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256385647365e0" y3="4.975580836988e0" z3="4.718406763851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244712090883e0" y3="6.374494275281e0" z3="5.475474627247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477708997323e0" y3="7.110756962749e0" z3="4.186866031299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936003779606e0" y3="4.285235394960e0" z3="1.875348588209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722429099253e0" y3="4.977350790812e0" z3="3.859039129537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732557151538e0" y3="6.400898459976e0" z3="3.474630783573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927204487722e0" y3="7.068823753407e0" z3="8.504540397895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387989868072e0" y3="4.237395097849e0" z3="2.547986568024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152073698445e0" y3="4.960682597964e0" z3="2.351009430690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165530343126e0" y3="6.381350151235e0" z3="1.694157972462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390869440452e0" y3="7.049644453276e0" z3="8.234407118147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844590957866e0" y3="4.255151859224e0" z3="5.513415791875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612907287914e0" y3="4.953896248526e0" z3="4.379920276914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608835343713e0" y3="6.359913299839e0" z3="3.136626971788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848725891507e0" y3="7.051337686691e0" z3="2.828871914660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229621568565e1" y3="4.257091196512e0" z3="5.442325289784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107174650544e1" y3="4.970818030094e0" z3="6.340916406912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105566918292e1" y3="6.392252949923e0" z3="5.055356287915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230438026441e1" y3="7.118142725235e0" z3="4.198889354162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475439996945e1" y3="4.305694354906e0" z3="2.515904173071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354412734782e1" y3="4.984275607732e0" z3="4.689676002095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354243625810e1" y3="6.397955979898e0" z3="4.974776388599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477167976955e1" y3="7.098617666996e0" z3="3.681143304146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722011530951e1" y3="4.268937434609e0" z3="6.030412880795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598524551187e1" y3="4.988563650723e0" z3="1.959304773516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597731413566e1" y3="6.388821953730e0" z3="2.481144166276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718736004379e1" y3="7.128506095859e0" z3="-5.980642373608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967876919958e1" y3="4.274022549637e0" z3="1.275704465073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843684181746e1" y3="4.938926400089e0" z3="1.422432821093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848446196567e1" y3="6.384912543434e0" z3="-1.893970293780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968746908597e1" y3="7.108197064888e0" z3="3.578775667078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.665705296635e-2" y3="8.492033544343e0" z3="4.106802484719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225412601308e0" y3="9.223221570623e0" z3="3.816817504094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228643329467e0" y3="1.065638899820e1" z3="2.549894452851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.143570710795e-2" y3="1.137743972131e1" z3="5.217128468977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454254561744e0" y3="8.474257596509e0" z3="2.110506428497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199908691731e0" y3="9.166241157149e0" z3="1.849076160975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218878163358e0" y3="1.063842206753e1" z3="-2.057220668443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490654000325e0" y3="1.135615162396e1" z3="-1.020486533716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898416028032e0" y3="8.458000971503e0" z3="-3.620324955422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631706700075e0" y3="9.203223905593e0" z3="-2.466956068571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687763637737e0" y3="1.065275851009e1" z3="-2.186730770235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915168952574e0" y3="1.133570402167e1" z3="1.281244818300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416992817244e0" y3="8.473004903676e0" z3="-2.412598788560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157121457412e0" y3="9.234952139270e0" z3="-3.992282509477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153050725323e0" y3="1.064689068147e1" z3="4.341067195251e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362464305389e0" y3="1.131655456133e1" z3="1.764629208265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838842395799e0" y3="8.451670480285e0" z3="-1.430090164287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621897034634e0" y3="9.221006080815e0" z3="4.367034896892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613050219099e0" y3="1.059351211263e1" z3="1.239845534577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857756791801e0" y3="1.131237711394e1" z3="1.535183817402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232388542633e1" y3="8.452304158798e0" z3="5.815620135100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111227498492e1" y3="9.192198308402e0" z3="-2.816488044257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108308071294e1" y3="1.064264603303e1" z3="-2.720526064566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228565360862e1" y3="1.134641477316e1" z3="4.652733085532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479540606529e1" y3="8.495620680222e0" z3="1.032657152279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355793590203e1" y3="9.123742314146e0" z3="-2.496934895488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353752235112e1" y3="1.069132068288e1" z3="-2.956885669319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477521912417e1" y3="1.138079752231e1" z3="-2.077755956238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721463869788e1" y3="8.559967658933e0" z3="1.871697173559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598652208954e1" y3="9.238872769900e0" z3="8.448249363965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598965357740e1" y3="1.066658236896e1" z3="9.968470787705e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722501168026e1" y3="1.134162828281e1" z3="1.122168756697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966188802502e1" y3="8.515057615475e0" z3="3.829637898148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842595928827e1" y3="9.232842543881e0" z3="3.022096439091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842768820202e1" y3="1.065799628026e1" z3="2.883161504949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967172006817e1" y3="1.136601629082e1" z3="2.803201689626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.344409510615e-3" y3="1.275699689896e1" z3="-3.719980443799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205962670966e0" y3="1.350049322172e1" z3="1.139106176552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227735615529e0" y3="1.490783456413e1" z3="4.008647013916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.830558000303e-2" y3="1.564133031515e1" z3="-3.331571175989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493458654951e0" y3="1.275183514006e1" z3="5.848732130023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259695367558e0" y3="1.344856090754e1" z3="-2.989301419463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279700570313e0" y3="1.492593848905e1" z3="-3.628938577849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490076611662e0" y3="1.562714392892e1" z3="7.899985662782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911965659095e0" y3="1.274827247612e1" z3="3.014107350890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690109266836e0" y3="1.346318517443e1" z3="2.196241994736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682012810586e0" y3="1.490168693298e1" z3="2.457174625568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912417152823e0" y3="1.560156758942e1" z3="3.526739531699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372172006767e0" y3="1.273754768527e1" z3="3.416826721970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147251640851e0" y3="1.345388940489e1" z3="3.853728972577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151842819625e0" y3="1.487374955419e1" z3="3.783243902353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379731185635e0" y3="1.554947903585e1" z3="2.615915814703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846558049239e0" y3="1.272364602364e1" z3="2.416251386839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599499300805e0" y3="1.344253751149e1" z3="2.998105172993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583980245131e0" y3="1.484647003098e1" z3="2.183634317155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806121458049e0" y3="1.557300274933e1" z3="-1.572215633603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229372432482e1" y3="1.273872953462e1" z3="2.651411401446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106526273323e1" y3="1.341557556952e1" z3="2.391057611458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109309828930e1" y3="1.483070569192e1" z3="-9.583715567522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233503877798e1" y3="1.556516732134e1" z3="4.852674698424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472974604814e1" y3="1.277736214713e1" z3="1.685958509895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352778230576e1" y3="1.346677820125e1" z3="2.732159115435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352238500874e1" y3="1.490326182361e1" z3="2.388214482100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477068864003e1" y3="1.563479612802e1" z3="3.119905874277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725333238825e1" y3="1.278308921637e1" z3="-8.621948474652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596415014955e1" y3="1.353141212339e1" z3="-2.189657269341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599559813713e1" y3="1.494605252840e1" z3="3.274959430098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875654757e1" y3="1.562626649758e1" z3="3.894398669193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968295249990e1" y3="1.278977538784e1" z3="2.413823326105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847733764625e1" y3="1.351014990847e1" z3="2.192074286442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846201488699e1" y3="1.490618558523e1" z3="3.118352676005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969117522670e1" y3="1.561677857114e1" z3="2.587761378305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.831019518717e-5" y3="1.710468625182e1" z3="-1.076007961996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231072876903e0" y3="1.777282028471e1" z3="2.978574292886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217680751305e0" y3="1.918459025518e1" z3="3.218678383655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961295703465e-2" y3="1.987759560560e1" z3="2.290286674014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473162931692e0" y3="1.702889898568e1" z3="2.349237228879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267342178539e0" y3="1.777396087634e1" z3="1.641259256471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262450921695e0" y3="1.915717707743e1" z3="2.571134941981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502971163737e0" y3="1.986998047231e1" z3="2.657425528628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901156154367e0" y3="1.700475308297e1" z3="3.255327915643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702455485384e0" y3="1.773178615219e1" z3="3.641766401846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716455772378e0" y3="1.916098814318e1" z3="3.154204735176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945993418614e0" y3="1.987804498940e1" z3="2.087100211715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398301441374e0" y3="1.697613863715e1" z3="-7.771992182735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120164610707e0" y3="1.772794303515e1" z3="-6.362568129149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162135686978e0" y3="1.917499939153e1" z3="1.654408235991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382638149420e0" y3="1.985200529022e1" z3="9.619611517924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849990773898e0" y3="1.703187641340e1" z3="1.815632397425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642526693236e0" y3="1.773257698791e1" z3="7.679674785491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629873116733e0" y3="1.913113801398e1" z3="9.417958036447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860485534133e0" y3="1.983333315505e1" z3="1.230552673878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230514118348e1" y3="1.698420996499e1" z3="-2.786999327556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106190119032e1" y3="1.771811918379e1" z3="-3.779631694029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108204128788e1" y3="1.912089342804e1" z3="8.294714088921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231313455186e1" y3="1.984811482342e1" z3="1.153721690049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479186262263e1" y3="1.703140395132e1" z3="2.285659674130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358849503990e1" y3="1.774099601026e1" z3="-1.839013464770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354430392793e1" y3="1.917952784193e1" z3="3.984632844377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475550083234e1" y3="1.987687735347e1" z3="3.575119174070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722491797244e1" y3="1.704481514151e1" z3="4.405442540545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599869970566e1" y3="1.774738519273e1" z3="3.220695730840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600507083651e1" y3="1.916266510789e1" z3="1.236686813143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721634462307e1" y3="1.984200735322e1" z3="7.301819785457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968598448594e1" y3="1.705434465080e1" z3="3.573494225464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845250425786e1" y3="1.776123648136e1" z3="4.335797381518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844504097206e1" y3="1.917108812377e1" z3="2.940196818768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967211520199e1" y3="1.989210353323e1" z3="2.327039164306e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.262759816766e-1" y3="1.653642404497e1" z3="-1.465633622781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674902830237e0" y3="1.729275518771e1" z3="-1.298975195310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304252639017e1" y3="1.733989694832e1" z3="-1.482000629099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389952003853e0" y3="1.414597572524e1" z3="-1.583391360681e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042155239662e1" y3="1.510919973946e1" z3="-1.387709686100e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660106419513e1" y3="1.324290100215e1" z3="-1.305113636532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147740503793e0" y3="9.757435431806e0" z3="-1.352632579187e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906367038576e0" y3="8.864285995924e0" z3="-1.579006455067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352417958077e1" y3="9.878607350280e0" z3="-1.479099130150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104261168178e0" y3="8.727660303916e0" z3="-1.548618712409e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043526144562e1" y3="8.706050503527e0" z3="-1.470708071773e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788130167826e1" y3="6.773958226520e0" z3="-1.289904696723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766977594802e0" y3="2.627064538510e0" z3="-1.570713410816e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.523372885568e0" y3="2.634355724829e0" z3="-1.528006117776e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393806917595e1" y3="2.626053942860e0" z3="-1.352273645008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284794226835e0" y3="1.479154944120e0" z3="-1.438030287533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767016528644e0" y3="1.527761671975e0" z3="-1.398465078493e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657662588855e1" y3="2.455892941372e-1" z3="-1.610946813861e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0117,-.0134,.0265;-1.1896,.6949,-.0991;-1.1527,2.142,-.3521;.0332,2.8925,.0525;2.5154,-.0025,.066;1.2701,.6824,-.2321;1.2778,2.1954,-.1571;2.5177,2.8706,.1526;4.952,.018,.034;3.7101,.7218,-.0149;3.6883,2.1453,-.02;4.9081,2.8921,-.2269;7.3781,-.0147,-.0513;6.1816,.6895,-.1307;6.2131,2.1415,-.3615;7.4016,2.8725,.0395;9.8825,-.0168,.1048;8.6501,.6851,-.2284;8.6611,2.1874,-.0817;9.8647,2.8532,.3795;12.3031,-.0106,.2244;11.0665,.7015,.2281;11.0658,2.1392,.3674;12.2761,2.8623,.4047;14.7188,.0165,-.0429;13.5168,.6938,.1109;13.4705,2.1505,-.0506;14.7423,2.9036,-.139;17.2428,-.0276,-.3486;15.9365,.7389,-.4102;15.9935,2.1696,-.1592;17.1932,2.8372,-.0834;19.6943,.0252,0;18.4682,.7405,-.1553;18.4265,2.1182,-.1678;19.6606,2.881,-.3014;.0148,4.2451,.3292;-1.2351,4.9578,.3481;-1.2311,6.3847,.5146;-.0006,7.093,.5663;2.4978,4.2721,.378;1.2564,4.9756,.4718;1.2447,6.3745,.5475;2.4777,7.1108,.4187;4.936,4.2852,.1875;3.7224,4.9774,.3859;3.7326,6.4009,.3475;4.9272,7.0688,.085;7.388,4.2374,.2548;6.1521,4.9607,.2351;6.1655,6.3814,.1694;7.3909,7.0496,.0823;9.8446,4.2552,.5513;8.6129,4.9539,.438;8.6088,6.3599,.3137;9.8487,7.0513,.2829;12.2962,4.2571,.5442;11.0717,4.9708,.6341;11.0557,6.3923,.5055;12.3044,7.1181,.4199;14.7544,4.3057,.2516;13.5441,4.9843,.469;13.5424,6.398,.4975;14.7717,7.0986,.3681;17.2201,4.2689,.0603;15.9852,4.9886,.1959;15.9773,6.3888,.2481;17.1874,7.1285,-.0598;19.6788,4.274,.1276;18.4368,4.9389,.1422;18.4845,6.3849,-.0189;19.6875,7.1082,.3579;-.0267,8.492,.4107;-1.2254,9.2232,.3817;-1.2286,10.6564,.255;-.0214,11.3774,.0522;2.4543,8.4743,.2111;1.1999,9.1662,.0185;1.2189,10.6384,-.2057;2.4907,11.3562,-.0102;4.8984,8.458,-.362;3.6317,9.2032,-.2467;3.6878,10.6528,-.0219;4.9152,11.3357,.1281;7.417,8.473,-.2413;6.1571,9.235,-.3992;6.1531,10.6469,.0043;7.3625,11.3166,.1765;9.8388,8.4517,-.143;8.6219,9.221,.0437;8.6131,10.5935,.124;9.8578,11.3124,.1535;12.3239,8.4523,.0582;11.1123,9.1922,-.2816;11.0831,10.6426,-.0272;12.2857,11.3464,.0465;14.7954,8.4956,.1033;13.5579,9.1237,-.2497;13.5375,10.6913,-.2957;14.7752,11.3808,-.0208;17.2146,8.56,.1872;15.9865,9.2389,.0845;15.9897,10.6666,.01;17.225,11.3416,.1122;19.6619,8.5151,.383;18.426,9.2328,.3022;18.4277,10.658,.2883;19.6717,11.366,.2803;-.0073,12.757,-.0372;-1.206,13.5005,.1139;-1.2277,14.9078,.0401;-.0183,15.6413,-.3332;2.4935,12.7518,.0585;1.2597,13.4486,-.2989;1.2797,14.9259,-.3629;2.4901,15.6271,.079;4.912,12.7483,.3014;3.6901,13.4632,.2196;3.682,14.9017,.2457;4.9124,15.6016,.3527;7.3722,12.7375,.3417;6.1473,13.4539,.3854;6.1518,14.8737,.3783;7.3797,15.5495,.2616;9.8466,12.7236,.2416;8.5995,13.4425,.2998;8.584,14.8465,.2184;9.8061,15.573,-.1572;12.2937,12.7387,.2651;11.0653,13.4156,.2391;11.0931,14.8307,-.0958;12.335,15.5652,.0485;14.7297,12.7774,.1686;13.5278,13.4668,.2732;13.5224,14.9033,.2388;14.7707,15.6348,.312;17.2533,12.7831,-.0862;15.9642,13.5314,-.0219;15.9956,14.9461,.3275;17.2188,15.6263,.3894;19.683,12.7898,.2414;18.4773,13.5101,.2192;18.462,14.9062,.3118;19.6912,15.6168,.2588;.0001,17.1047,-.1076;-1.2311,17.7728,.2979;-1.2177,19.1846,.3219;.0196,19.8776,.229;2.4732,17.0289,.2349;1.2673,17.774,.1641;1.2625,19.1572,.2571;2.503,19.87,.2657;4.9012,17.0048,.3255;3.7025,17.7318,.3642;3.7165,19.161,.3154;4.946,19.878,.2087;7.3983,16.9761,-.0777;6.1202,17.7279,-.0064;6.1621,19.175,.1654;7.3826,19.852,.0962;9.85,17.0319,.0182;8.6425,17.7326,.0768;8.6299,19.1311,.0942;9.8605,19.8333,.1231;12.3051,16.9842,-.2787;11.0619,17.7181,-.0378;11.082,19.1209,.0829;12.3131,19.8481,.1154;14.7919,17.0314,.2286;13.5885,17.741,-.1839;13.5443,19.1795,.0398;14.7555,19.8769,.0358;17.2249,17.0448,.4405;15.9987,17.7474,.3221;16.0051,19.1627,.1237;17.2163,19.842,.073;19.686,17.0543,.3573;18.4525,17.7612,.4336;18.445,19.1711,.294;19.6721,19.8921,.2327;-.1263,16.5364,-1.4656;6.6749,17.2928,-1.299;13.0425,17.3399,-1.482;1.39,14.146,-1.5834;10.4216,15.1092,-1.3877;16.6011,13.2429,-1.3051;1.1477,9.7574,-1.3526;6.9064,8.8643,-1.579;13.5242,9.8786,-1.4791;4.1043,8.7277,-1.5486;10.4353,8.7061,-1.4707;17.8813,6.774,-1.2899;-1.767,2.6271,-1.5707;5.5234,2.6344,-1.528;13.9381,2.6261,-1.3523;1.2848,1.4792,-1.438;8.767,1.5278,-1.3985;16.5766,.2456,-1.6109;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="156">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.165264662359e-2" y3="-1.335482304089e-2" z3="2.647802909629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189594690716e0" y3="6.948846588921e-1" z3="-9.911918413208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152658542016e0" y3="2.141964686705e0" z3="-3.521324974838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.322468383945e-2" y3="2.892516593621e0" z3="5.245510932545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515386809784e0" y3="-2.508651074481e-3" z3="6.604325279226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270070780257e0" y3="6.824476306566e-1" z3="-2.321159783528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277827571512e0" y3="2.195400267487e0" z3="-1.571097658781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517657960241e0" y3="2.870626316647e0" z3="1.525783172938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951954131488e0" y3="1.804067900235e-2" z3="3.395493550275e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710080921245e0" y3="7.217778358360e-1" z3="-1.487299036101e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688295714699e0" y3="2.145279306605e0" z3="-2.001465004337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908102838352e0" y3="2.892149251963e0" z3="-2.269397026919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378136460253e0" y3="-1.467425706974e-2" z3="-5.134293823586e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.181636760697e0" y3="6.895017918017e-1" z3="-1.306646403379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213097824987e0" y3="2.141542159907e0" z3="-3.615027175907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401572186486e0" y3="2.872538318143e0" z3="3.953011689360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882496379096e0" y3="-1.684986670129e-2" z3="1.047543364421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650067551638e0" y3="6.851193109648e-1" z3="-2.284085293863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661101495605e0" y3="2.187355856456e0" z3="-8.167069802249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864662804605e0" y3="2.853160170128e0" z3="3.794573823020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230312972470e1" y3="-1.058529259751e-2" z3="2.243553310722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106652394462e1" y3="7.015378570381e-1" z3="2.281060115790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106579698144e1" y3="2.139157538471e0" z3="3.673537144103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227610450458e1" y3="2.862259911774e0" z3="4.046926769787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471882417846e1" y3="1.652047162260e-2" z3="-4.286480719554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351684117568e1" y3="6.938031779543e-1" z3="1.109332568754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347048503014e1" y3="2.150487007417e0" z3="-5.060514765089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474231142848e1" y3="2.903568420753e0" z3="-1.389970728004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724283531415e1" y3="-2.756477507848e-2" z3="-3.485802966798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593653028126e1" y3="7.388576176308e-1" z3="-4.102112886271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599354225600e1" y3="2.169602634248e0" z3="-1.591666015027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719319763298e1" y3="2.837174740110e0" z3="-8.337411352487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969433410162e1" y3="2.522162950280e-2" z3="-3.005272364516e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846823232466e1" y3="7.404776844982e-1" z3="-1.553385793216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842647483967e1" y3="2.118224837216e0" z3="-1.678091656421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966062372569e1" y3="2.880968655856e0" z3="-3.013852135940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.481387411786e-2" y3="4.245061380422e0" z3="3.292411576114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235134143757e0" y3="4.957785661369e0" z3="3.480743605601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231108325608e0" y3="6.384730486870e0" z3="5.146163012256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.086632000171e-4" y3="7.092981317844e0" z3="5.662983683914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497761719314e0" y3="4.272098178189e0" z3="3.780322804731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256385647365e0" y3="4.975580836988e0" z3="4.718406763851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244712090883e0" y3="6.374494275281e0" z3="5.475474627247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477708997323e0" y3="7.110756962749e0" z3="4.186866031299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936003779606e0" y3="4.285235394960e0" z3="1.875348588209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722429099253e0" y3="4.977350790812e0" z3="3.859039129537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732557151538e0" y3="6.400898459976e0" z3="3.474630783573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927204487722e0" y3="7.068823753407e0" z3="8.504540397895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387989868072e0" y3="4.237395097849e0" z3="2.547986568024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152073698445e0" y3="4.960682597964e0" z3="2.351009430690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165530343126e0" y3="6.381350151235e0" z3="1.694157972462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390869440452e0" y3="7.049644453276e0" z3="8.234407118147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844590957866e0" y3="4.255151859224e0" z3="5.513415791875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612907287914e0" y3="4.953896248526e0" z3="4.379920276914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608835343713e0" y3="6.359913299839e0" z3="3.136626971788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848725891507e0" y3="7.051337686691e0" z3="2.828871914660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229621568565e1" y3="4.257091196512e0" z3="5.442325289784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107174650544e1" y3="4.970818030094e0" z3="6.340916406912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105566918292e1" y3="6.392252949923e0" z3="5.055356287915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230438026441e1" y3="7.118142725235e0" z3="4.198889354162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475439996945e1" y3="4.305694354906e0" z3="2.515904173071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354412734782e1" y3="4.984275607732e0" z3="4.689676002095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354243625810e1" y3="6.397955979898e0" z3="4.974776388599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477167976955e1" y3="7.098617666996e0" z3="3.681143304146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722011530951e1" y3="4.268937434609e0" z3="6.030412880795e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598524551187e1" y3="4.988563650723e0" z3="1.959304773516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597731413566e1" y3="6.388821953730e0" z3="2.481144166276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718736004379e1" y3="7.128506095859e0" z3="-5.980642373608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967876919958e1" y3="4.274022549637e0" z3="1.275704465073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843684181746e1" y3="4.938926400089e0" z3="1.422432821093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848446196567e1" y3="6.384912543434e0" z3="-1.893970293780e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968746908597e1" y3="7.108197064888e0" z3="3.578775667078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.665705296635e-2" y3="8.492033544343e0" z3="4.106802484719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225412601308e0" y3="9.223221570623e0" z3="3.816817504094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228643329467e0" y3="1.065638899820e1" z3="2.549894452851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.143570710795e-2" y3="1.137743972131e1" z3="5.217128468977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454254561744e0" y3="8.474257596509e0" z3="2.110506428497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199908691731e0" y3="9.166241157149e0" z3="1.849076160975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218878163358e0" y3="1.063842206753e1" z3="-2.057220668443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490654000325e0" y3="1.135615162396e1" z3="-1.020486533716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898416028032e0" y3="8.458000971503e0" z3="-3.620324955422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631706700075e0" y3="9.203223905593e0" z3="-2.466956068571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687763637737e0" y3="1.065275851009e1" z3="-2.186730770235e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915168952574e0" y3="1.133570402167e1" z3="1.281244818300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416992817244e0" y3="8.473004903676e0" z3="-2.412598788560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157121457412e0" y3="9.234952139270e0" z3="-3.992282509477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153050725323e0" y3="1.064689068147e1" z3="4.341067195251e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362464305389e0" y3="1.131655456133e1" z3="1.764629208265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838842395799e0" y3="8.451670480285e0" z3="-1.430090164287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621897034634e0" y3="9.221006080815e0" z3="4.367034896892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613050219099e0" y3="1.059351211263e1" z3="1.239845534577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857756791801e0" y3="1.131237711394e1" z3="1.535183817402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232388542633e1" y3="8.452304158798e0" z3="5.815620135100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111227498492e1" y3="9.192198308402e0" z3="-2.816488044257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108308071294e1" y3="1.064264603303e1" z3="-2.720526064566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228565360862e1" y3="1.134641477316e1" z3="4.652733085532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479540606529e1" y3="8.495620680222e0" z3="1.032657152279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355793590203e1" y3="9.123742314146e0" z3="-2.496934895488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353752235112e1" y3="1.069132068288e1" z3="-2.956885669319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477521912417e1" y3="1.138079752231e1" z3="-2.077755956238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721463869788e1" y3="8.559967658933e0" z3="1.871697173559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598652208954e1" y3="9.238872769900e0" z3="8.448249363965e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598965357740e1" y3="1.066658236896e1" z3="9.968470787705e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722501168026e1" y3="1.134162828281e1" z3="1.122168756697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966188802502e1" y3="8.515057615475e0" z3="3.829637898148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842595928827e1" y3="9.232842543881e0" z3="3.022096439091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842768820202e1" y3="1.065799628026e1" z3="2.883161504949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967172006817e1" y3="1.136601629082e1" z3="2.803201689626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.344409510615e-3" y3="1.275699689896e1" z3="-3.719980443799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.205962670966e0" y3="1.350049322172e1" z3="1.139106176552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227735615529e0" y3="1.490783456413e1" z3="4.008647013916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.830558000303e-2" y3="1.564133031515e1" z3="-3.331571175989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493458654951e0" y3="1.275183514006e1" z3="5.848732130023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259695367558e0" y3="1.344856090754e1" z3="-2.989301419463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279700570313e0" y3="1.492593848905e1" z3="-3.628938577849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490076611662e0" y3="1.562714392892e1" z3="7.899985662782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911965659095e0" y3="1.274827247612e1" z3="3.014107350890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690109266836e0" y3="1.346318517443e1" z3="2.196241994736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682012810586e0" y3="1.490168693298e1" z3="2.457174625568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912417152823e0" y3="1.560156758942e1" z3="3.526739531699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372172006767e0" y3="1.273754768527e1" z3="3.416826721970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147251640851e0" y3="1.345388940489e1" z3="3.853728972577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151842819625e0" y3="1.487374955419e1" z3="3.783243902353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379731185635e0" y3="1.554947903585e1" z3="2.615915814703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846558049239e0" y3="1.272364602364e1" z3="2.416251386839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599499300805e0" y3="1.344253751149e1" z3="2.998105172993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583980245131e0" y3="1.484647003098e1" z3="2.183634317155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806121458049e0" y3="1.557300274933e1" z3="-1.572215633603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229372432482e1" y3="1.273872953462e1" z3="2.651411401446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106526273323e1" y3="1.341557556952e1" z3="2.391057611458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109309828930e1" y3="1.483070569192e1" z3="-9.583715567522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233503877798e1" y3="1.556516732134e1" z3="4.852674698424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.472974604814e1" y3="1.277736214713e1" z3="1.685958509895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352778230576e1" y3="1.346677820125e1" z3="2.732159115435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352238500874e1" y3="1.490326182361e1" z3="2.388214482100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477068864003e1" y3="1.563479612802e1" z3="3.119905874277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725333238825e1" y3="1.278308921637e1" z3="-8.621948474652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596415014955e1" y3="1.353141212339e1" z3="-2.189657269341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599559813713e1" y3="1.494605252840e1" z3="3.274959430098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721875654757e1" y3="1.562626649758e1" z3="3.894398669193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968295249990e1" y3="1.278977538784e1" z3="2.413823326105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847733764625e1" y3="1.351014990847e1" z3="2.192074286442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846201488699e1" y3="1.490618558523e1" z3="3.118352676005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969117522670e1" y3="1.561677857114e1" z3="2.587761378305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.831019518717e-5" y3="1.710468625182e1" z3="-1.076007961996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231072876903e0" y3="1.777282028471e1" z3="2.978574292886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217680751305e0" y3="1.918459025518e1" z3="3.218678383655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.961295703465e-2" y3="1.987759560560e1" z3="2.290286674014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473162931692e0" y3="1.702889898568e1" z3="2.349237228879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267342178539e0" y3="1.777396087634e1" z3="1.641259256471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262450921695e0" y3="1.915717707743e1" z3="2.571134941981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502971163737e0" y3="1.986998047231e1" z3="2.657425528628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901156154367e0" y3="1.700475308297e1" z3="3.255327915643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702455485384e0" y3="1.773178615219e1" z3="3.641766401846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716455772378e0" y3="1.916098814318e1" z3="3.154204735176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945993418614e0" y3="1.987804498940e1" z3="2.087100211715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398301441374e0" y3="1.697613863715e1" z3="-7.771992182735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120164610707e0" y3="1.772794303515e1" z3="-6.362568129149e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162135686978e0" y3="1.917499939153e1" z3="1.654408235991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382638149420e0" y3="1.985200529022e1" z3="9.619611517924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849990773898e0" y3="1.703187641340e1" z3="1.815632397425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642526693236e0" y3="1.773257698791e1" z3="7.679674785491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629873116733e0" y3="1.913113801398e1" z3="9.417958036447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.860485534133e0" y3="1.983333315505e1" z3="1.230552673878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230514118348e1" y3="1.698420996499e1" z3="-2.786999327556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106190119032e1" y3="1.771811918379e1" z3="-3.779631694029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108204128788e1" y3="1.912089342804e1" z3="8.294714088921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231313455186e1" y3="1.984811482342e1" z3="1.153721690049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479186262263e1" y3="1.703140395132e1" z3="2.285659674130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358849503990e1" y3="1.774099601026e1" z3="-1.839013464770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354430392793e1" y3="1.917952784193e1" z3="3.984632844377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475550083234e1" y3="1.987687735347e1" z3="3.575119174070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722491797244e1" y3="1.704481514151e1" z3="4.405442540545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599869970566e1" y3="1.774738519273e1" z3="3.220695730840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600507083651e1" y3="1.916266510789e1" z3="1.236686813143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721634462307e1" y3="1.984200735322e1" z3="7.301819785457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968598448594e1" y3="1.705434465080e1" z3="3.573494225464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845250425786e1" y3="1.776123648136e1" z3="4.335797381518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844504097206e1" y3="1.917108812377e1" z3="2.940196818768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967211520199e1" y3="1.989210353323e1" z3="2.327039164306e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.262759816766e-1" y3="1.653642404497e1" z3="-1.465633622781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674902830237e0" y3="1.729275518771e1" z3="-1.298975195310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.304252639017e1" y3="1.733989694832e1" z3="-1.482000629099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.389952003853e0" y3="1.414597572524e1" z3="-1.583391360681e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042155239662e1" y3="1.510919973946e1" z3="-1.387709686100e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660106419513e1" y3="1.324290100215e1" z3="-1.305113636532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147740503793e0" y3="9.757435431806e0" z3="-1.352632579187e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906367038576e0" y3="8.864285995924e0" z3="-1.579006455067e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352417958077e1" y3="9.878607350280e0" z3="-1.479099130150e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104261168178e0" y3="8.727660303916e0" z3="-1.548618712409e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043526144562e1" y3="8.706050503527e0" z3="-1.470708071773e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788130167826e1" y3="6.773958226520e0" z3="-1.289904696723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.766977594802e0" y3="2.627064538510e0" z3="-1.570713410816e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.523372885568e0" y3="2.634355724829e0" z3="-1.528006117776e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393806917595e1" y3="2.626053942860e0" z3="-1.352273645008e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284794226835e0" y3="1.479154944120e0" z3="-1.438030287533e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767016528644e0" y3="1.527761671975e0" z3="-1.398465078493e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657662588855e1" y3="2.455892941372e-1" z3="-1.610946813861e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0117,-.0134,.0265;-1.1896,.6949,-.0991;-1.1527,2.142,-.3521;.0332,2.8925,.0525;2.5154,-.0025,.066;1.2701,.6824,-.2321;1.2778,2.1954,-.1571;2.5177,2.8706,.1526;4.952,.018,.034;3.7101,.7218,-.0149;3.6883,2.1453,-.02;4.9081,2.8921,-.2269;7.3781,-.0147,-.0513;6.1816,.6895,-.1307;6.2131,2.1415,-.3615;7.4016,2.8725,.0395;9.8825,-.0168,.1048;8.6501,.6851,-.2284;8.6611,2.1874,-.0817;9.8647,2.8532,.3795;12.3031,-.0106,.2244;11.0665,.7015,.2281;11.0658,2.1392,.3674;12.2761,2.8623,.4047;14.7188,.0165,-.0429;13.5168,.6938,.1109;13.4705,2.1505,-.0506;14.7423,2.9036,-.139;17.2428,-.0276,-.3486;15.9365,.7389,-.4102;15.9935,2.1696,-.1592;17.1932,2.8372,-.0834;19.6943,.0252,0;18.4682,.7405,-.1553;18.4265,2.1182,-.1678;19.6606,2.881,-.3014;.0148,4.2451,.3292;-1.2351,4.9578,.3481;-1.2311,6.3847,.5146;-.0006,7.093,.5663;2.4978,4.2721,.378;1.2564,4.9756,.4718;1.2447,6.3745,.5475;2.4777,7.1108,.4187;4.936,4.2852,.1875;3.7224,4.9774,.3859;3.7326,6.4009,.3475;4.9272,7.0688,.085;7.388,4.2374,.2548;6.1521,4.9607,.2351;6.1655,6.3814,.1694;7.3909,7.0496,.0823;9.8446,4.2552,.5513;8.6129,4.9539,.438;8.6088,6.3599,.3137;9.8487,7.0513,.2829;12.2962,4.2571,.5442;11.0717,4.9708,.6341;11.0557,6.3923,.5055;12.3044,7.1181,.4199;14.7544,4.3057,.2516;13.5441,4.9843,.469;13.5424,6.398,.4975;14.7717,7.0986,.3681;17.2201,4.2689,.0603;15.9852,4.9886,.1959;15.9773,6.3888,.2481;17.1874,7.1285,-.0598;19.6788,4.274,.1276;18.4368,4.9389,.1422;18.4845,6.3849,-.0189;19.6875,7.1082,.3579;-.0267,8.492,.4107;-1.2254,9.2232,.3817;-1.2286,10.6564,.255;-.0214,11.3774,.0522;2.4543,8.4743,.2111;1.1999,9.1662,.0185;1.2189,10.6384,-.2057;2.4907,11.3562,-.0102;4.8984,8.458,-.362;3.6317,9.2032,-.2467;3.6878,10.6528,-.0219;4.9152,11.3357,.1281;7.417,8.473,-.2413;6.1571,9.235,-.3992;6.1531,10.6469,.0043;7.3625,11.3166,.1765;9.8388,8.4517,-.143;8.6219,9.221,.0437;8.6131,10.5935,.124;9.8578,11.3124,.1535;12.3239,8.4523,.0582;11.1123,9.1922,-.2816;11.0831,10.6426,-.0272;12.2857,11.3464,.0465;14.7954,8.4956,.1033;13.5579,9.1237,-.2497;13.5375,10.6913,-.2957;14.7752,11.3808,-.0208;17.2146,8.56,.1872;15.9865,9.2389,.0845;15.9897,10.6666,.01;17.225,11.3416,.1122;19.6619,8.5151,.383;18.426,9.2328,.3022;18.4277,10.658,.2883;19.6717,11.366,.2803;-.0073,12.757,-.0372;-1.206,13.5005,.1139;-1.2277,14.9078,.0401;-.0183,15.6413,-.3332;2.4935,12.7518,.0585;1.2597,13.4486,-.2989;1.2797,14.9259,-.3629;2.4901,15.6271,.079;4.912,12.7483,.3014;3.6901,13.4632,.2196;3.682,14.9017,.2457;4.9124,15.6016,.3527;7.3722,12.7375,.3417;6.1473,13.4539,.3854;6.1518,14.8737,.3783;7.3797,15.5495,.2616;9.8466,12.7236,.2416;8.5995,13.4425,.2998;8.584,14.8465,.2184;9.8061,15.573,-.1572;12.2937,12.7387,.2651;11.0653,13.4156,.2391;11.0931,14.8307,-.0958;12.335,15.5652,.0485;14.7297,12.7774,.1686;13.5278,13.4668,.2732;13.5224,14.9033,.2388;14.7707,15.6348,.312;17.2533,12.7831,-.0862;15.9642,13.5314,-.0219;15.9956,14.9461,.3275;17.2188,15.6263,.3894;19.683,12.7898,.2414;18.4773,13.5101,.2192;18.462,14.9062,.3118;19.6912,15.6168,.2588;.0001,17.1047,-.1076;-1.2311,17.7728,.2979;-1.2177,19.1846,.3219;.0196,19.8776,.229;2.4732,17.0289,.2349;1.2673,17.774,.1641;1.2625,19.1572,.2571;2.503,19.87,.2657;4.9012,17.0048,.3255;3.7025,17.7318,.3642;3.7165,19.161,.3154;4.946,19.878,.2087;7.3983,16.9761,-.0777;6.1202,17.7279,-.0064;6.1621,19.175,.1654;7.3826,19.852,.0962;9.85,17.0319,.0182;8.6425,17.7326,.0768;8.6299,19.1311,.0942;9.8605,19.8333,.1231;12.3051,16.9842,-.2787;11.0619,17.7181,-.0378;11.082,19.1209,.0829;12.3131,19.8481,.1154;14.7919,17.0314,.2286;13.5885,17.741,-.1839;13.5443,19.1795,.0398;14.7555,19.8769,.0358;17.2249,17.0448,.4405;15.9987,17.7474,.3221;16.0051,19.1627,.1237;17.2163,19.842,.073;19.686,17.0543,.3573;18.4525,17.7612,.4336;18.445,19.1711,.294;19.6721,19.8921,.2327;-.1263,16.5364,-1.4656;6.6749,17.2928,-1.299;13.0425,17.3399,-1.482;1.39,14.146,-1.5834;10.4216,15.1092,-1.3877;16.6011,13.2429,-1.3051;1.1477,9.7574,-1.3526;6.9064,8.8643,-1.579;13.5242,9.8786,-1.4791;4.1043,8.7277,-1.5486;10.4353,8.7061,-1.4707;17.8813,6.774,-1.2899;-1.767,2.6271,-1.5707;5.5234,2.6344,-1.528;13.9381,2.6261,-1.3523;1.2848,1.4792,-1.438;8.767,1.5278,-1.3985;16.5766,.2456,-1.6109;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6124916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6067826</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275153</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6440696</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6052500</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0359316</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6112030</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6075749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305012</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6114523</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6084397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0324705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6109417</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6091689</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6108893</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6096535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6108379</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6099098</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304427</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6108638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6103239</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303865</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.610513</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.251495490833e-3 1.494713189935e-2 -3.102166877059e-3 5.189455457543e-3 3.113167257610e-2 -9.208800883588e-3 1.231768398361e-2 9.122288324984e-3 5.383987620990e-3 -1.831259529993e-3 -1.963111610850e-2 -2.566667079111e-2 1.344049897121e-2 -1.828072411598e-2 -4.601327312299e-4 -5.317202508451e-3 -8.947575350246e-3 7.113028956912e-3 -2.068842696300e-2 8.167110668588e-3 -8.106083278254e-3 1.354053526590e-2 -4.875079207897e-3 -1.193276651507e-3 -3.668361994752e-3 -2.043587005619e-2 -6.977759543120e-3 1.354525777400e-2 5.883051717952e-3 -2.373766708976e-2 -1.770467342258e-2 -1.794539132488e-2 1.724536915710e-2 3.882051321834e-3 3.904550635538e-2 4.470105303194e-3 6.231100472508e-3 -2.266467945649e-2 1.799257350030e-2 -2.459693007567e-3 -2.638381225929e-2 1.819221895457e-2 5.160012706939e-3 1.378490295651e-2 -1.402059352984e-2 1.393181995081e-2 -1.921014851560e-4 -1.185994317660e-2 -4.136450500243e-3 6.739608490105e-4 
2.453100481017e-2 -1.144871590089e-2 8.947072029796e-3 4.211080956953e-3 -4.648220900194e-3 2.437278608088e-2 1.161189319527e-2 2.019067202588e-2 2.765979679338e-3 8.421913421412e-3 -1.154037876832e-2 -7.499980911733e-3 -9.899407219599e-3 1.305057769320e-2 -1.374698189444e-2 4.286328074802e-3 -1.781312197767e-2 8.073850423786e-3 -2.730727657052e-3 1.402541595543e-3 2.013019634460e-3 -1.707192572143e-2 1.345450510953e-2 -1.650815393797e-2 -5.539364367036e-3 -5.707764581120e-3 1.464308431016e-2 -7.077833384187e-3 2.564272525249e-3 3.124812987180e-3 -8.869875436061e-3 -1.921208492188e-2 -8.925290249803e-4 -1.689809406697e-2 1.484946816071e-2 -2.857787028636e-2 -1.247732127316e-2 4.136411066547e-3 -8.409953784513e-3 -4.850024433084e-4 -4.698370195170e-3 3.240964542298e-5 3.622622549995e-2 9.764367430777e-4 1.570295334414e-2 -9.731252516097e-3 2.630295263228e-4 2.020002418700e-3 7.104649462828e-3 -2.412546875754e-2 1.750343616892e-2 2.004648449117e-3 -4.578710757556e-3 -3.975990614351e-2 1.037945688746e-4 
-1.561555106130e-3 1.140461582322e-2 9.718663608234e-3 1.303973704283e-4 -1.579222037531e-2 -1.671561289622e-2 9.062126114896e-3 -7.278550645708e-4 4.894951664269e-3 6.781409471172e-4 -5.486076423167e-2 1.208781890674e-3 6.392161031527e-3 7.220904597210e-3 -1.482092483673e-2 -1.590859004678e-2 2.555004493640e-2 -3.354196842214e-2 -3.916845970171e-3 2.004919068308e-2 6.118494863428e-4 -1.881641872050e-2 1.079722567375e-2 -9.659958375187e-3 1.839357538739e-2 -1.118243610181e-2 -2.102986775177e-2 -1.865874733591e-5 4.972311538189e-3 1.514627583372e-2 1.531873084403e-2 -7.851822162134e-3 -1.185246893004e-2 -2.597238958406e-2 3.864540671601e-3 -1.819968250130e-2 1.229826919214e-3 -8.613765544051e-3 1.338653762454e-2 -2.600731673057e-3 5.616072861416e-3 -1.536891476566e-3 -7.074720641882e-3 -1.644661731431e-2 2.376087699321e-2 -1.771962022441e-2 7.362022072067e-3 1.079106242027e-2 -1.167340368586e-2 -5.144077777780e-3 4.625928956523e-4 -2.862368644123e-2 -2.197626042514e-2 -1.274245052801e-2 1.106326439381e-2 
4.698258784637e-3 1.590173813038e-2 9.926234713899e-3 3.613138421061e-3 7.460957732665e-3 3.268165976367e-2 1.496707038907e-3 -3.875681635563e-3 -1.177151341819e-2 -1.626469500073e-2 -9.509509085838e-3 3.225955388848e-2 1.377704048294e-2 -1.263390634420e-2 7.754600704563e-3 -1.915532781375e-2 6.789205037921e-3 5.755296303124e-3 1.208625354755e-3 -4.753934208731e-3 -9.757610199392e-3 3.433900601665e-2 1.716848150488e-2 3.654200601437e-2 1.065071392841e-2 -6.664858137849e-4 -5.020989885096e-4 -1.742098194177e-3 -7.560267045543e-3 -1.101544386058e-2 1.084419801535e-2 9.142875065272e-4 3.491987455025e-3 2.616206385573e-2 -2.026661242253e-2 1.489044638625e-2 -3.438880951318e-3 -6.809580274994e-3 -1.356183507844e-2 -1.814274942832e-2 3.591573483372e-3 -2.006018824068e-2 -6.159498166694e-3 2.391298230660e-3 4.137699535067e-3 6.632545245079e-3 9.876072041732e-3 -3.037685757933e-2 -1.253041630811e-2 -1.057160320313e-2 3.429363565327e-3 -2.187277917731e-2 2.615711484287e-2 1.225176189270e-2 2.502821996054e-2 
1.302854131714e-2 1.629908664123e-2 -9.241936804404e-3 -7.205661827681e-3 -3.977720004902e-2 -4.946928047493e-3 -6.497778990420e-3 3.206156691646e-2 1.335698180044e-2 -6.210446400383e-3 -1.266449438440e-3 -1.247890261020e-2 1.346093169427e-2 -1.054458877387e-2 8.212973987460e-4 7.086802251410e-3 2.403373325776e-2 -1.494713075179e-2 -1.702810387736e-3 -7.311292517329e-3 1.021795710753e-2 5.100066381771e-3 -1.088366786701e-2 3.028568734587e-3 2.771131031873e-4 1.458359916780e-2 3.370466461236e-3 -7.792618928551e-3 -1.148839921220e-2 2.894908719861e-2 1.644496732385e-2 -7.603620038694e-3 2.053085169106e-3 -2.167166431902e-3 -3.097222672516e-2 1.321144171240e-2 -2.730194090565e-2 -8.387902736122e-3 1.280669715019e-2 -4.788511793630e-3 1.492346100521e-2 -3.285217103595e-3 -2.786109607454e-2 -8.058279969176e-3 -1.370897711797e-2 -1.791798147064e-2 -4.790892969537e-4 -9.494778990932e-3 -5.161321450487e-3 -1.551775898291e-2 -1.163750235887e-3 -1.833037055103e-2 1.483828712914e-3 2.936374069810e-2 -5.500276058320e-4 
1.160993300795e-3 -2.327628622232e-2 -2.916777615509e-3 -1.854708166634e-3 -1.483969897050e-3 7.604243217182e-3 7.346970333410e-3 1.017791698689e-2 -2.364490999509e-2 -1.028850327947e-2 1.464954754349e-2 3.667606466380e-3 -1.585636639870e-2 1.119730535690e-2 -8.277614683016e-3 -8.293330516043e-3 -3.662053693570e-3 -1.177068271946e-2 1.788822606781e-3 2.026316162627e-2 1.079127875883e-2 -7.168166438885e-3 -6.877425343115e-3 3.708059588382e-2 1.623649920861e-3 -2.807108446895e-2 8.801707748543e-3 -1.158809200548e-5 8.234945314683e-3 1.930915292756e-2 -1.117709610491e-2 5.695893460834e-3 2.196191825346e-2 -7.685427264936e-3 -3.070281190007e-2 6.195360350320e-3 -2.834215429168e-2 5.506868916049e-3 1.260578193506e-2 1.617027517537e-2 -1.274828845581e-2 -3.484461508911e-3 1.389358776693e-2 -2.860579922633e-2 -8.191463744502e-3 1.778399967037e-2 1.196235768089e-2 -1.626482478681e-3 2.805054749560e-3 1.458384139494e-3 -2.525526291311e-3 1.421933965517e-2 -1.504087497840e-2 1.048552713387e-2 -2.082562495829e-3 
4.131587858677e-2 1.243847867571e-2 2.113459817894e-2 -3.037861990242e-2 9.021486099828e-3 2.672722763695e-3 2.739501636790e-2 2.229412804946e-2 2.990423079278e-2 1.504975569615e-2 -4.471875529396e-3 -4.708286609000e-3 2.880248893925e-2 -2.422697224172e-2 -1.057884819259e-2 -3.221555258800e-2 4.993422753995e-3 1.779680613151e-3 1.444538509826e-3 4.772453059520e-3 -3.669585040913e-2 -5.902516378316e-3 3.042930473821e-3 3.593688990732e-3 3.441835215317e-3 -6.562542031059e-3 -2.555540366505e-2 1.650330609725e-2 -1.331559370796e-2 5.643499158649e-3 7.169692083653e-3 1.374802914675e-3 6.848441026760e-3 -1.717571276190e-2 3.067371949307e-3 5.338402862358e-3 2.989740481562e-2 -6.558382631388e-3 7.593543309291e-3 -6.040602046656e-3 -8.293716372372e-3 -1.238003337296e-2 -8.843242027419e-4 -3.286540330026e-2 1.301363712817e-3 -2.603650859147e-3 -1.546262895526e-2 4.056771595134e-2 -3.345577916970e-3 -7.810745923017e-3 1.044107663291e-2 -1.704591434244e-2 -2.928331672174e-3 -8.567073469062e-3 5.612490460567e-5 
4.431191254536e-3 1.175876330319e-2 5.489669904054e-3 -4.632126347633e-3 3.566005985025e-2 6.168529685741e-3 -2.141030249044e-2 -1.069609054573e-2 -2.978977854729e-2 -1.892380341696e-2 -1.962802084708e-2 -2.115557382678e-3 -4.078716284397e-3 -3.091767591213e-2 2.593124510860e-2 2.833673278510e-3 -4.839704727922e-3 4.803062308458e-3 7.726587427193e-3 -1.514045190651e-2 -3.318402971779e-3 2.732948625237e-3 3.830294608976e-2 -2.343722745173e-2 3.482776730015e-3 -2.112828500378e-2 9.623963009854e-3 -1.767078931906e-2 -7.303309479198e-3 2.486457632498e-2 1.660835053478e-2 -1.742814518123e-2 8.748733457647e-3 -1.233582297531e-3 1.258346831015e-2 -1.667479091252e-2 -1.070486107021e-3 1.213372742210e-2 2.084399697737e-2 -7.385506231903e-3 -2.098889063572e-2 4.925832265026e-3 1.676314578174e-2 2.877687242465e-2 -9.410932352790e-3 1.545409837658e-2 1.264948822353e-2 1.430163714462e-2 9.906325769963e-3 -6.196477148728e-3 -8.047918240071e-3 -7.617458402191e-4 -8.380675502561e-3 2.248897914364e-3 1.621827817181e-3 
-7.852604218114e-3 -1.743140272007e-2 1.084157904606e-2 3.296271742932e-3 2.256330580281e-3 -1.048635569211e-2 1.194398531271e-2 1.631959792516e-3 7.973217656398e-3 -1.259153501149e-2 -5.034056480975e-3 1.340764325202e-2 -1.795339745618e-2 -9.665612454661e-3 1.675703040969e-2 2.360116898734e-2 -1.312682617197e-2 6.376166273961e-3 8.830229275160e-3 2.449775367604e-2 -9.432291783432e-3 -4.249767149930e-3 2.162221095904e-3 9.584968894685e-3 3.238018384048e-2 3.250888019294e-2 7.849194470998e-3 4.164870632956e-2 -1.780833059258e-2 -1.028735215300e-3 -4.596664898536e-2 3.235957231425e-2 -2.643245988534e-2 1.019471707075e-2 4.476322889171e-3 -5.494338211887e-3 5.110112658947e-3 1.133036802279e-2 1.767479716951e-2 1.690718684837e-2 1.124778170660e-2 3.815171603539e-3 3.859785018146e-3 1.598499966980e-2 -2.775306203914e-2 -1.269360118290e-2 -2.538007917891e-2 1.699604741979e-2 -9.500620672374e-3 1.632134066955e-2 2.508379272531e-2 -1.592202419845e-2 -1.234670534611e-2 1.283395475464e-2 8.287943930978e-3 
-2.981462781417e-4 2.117233747498e-2 -1.523478894415e-2 1.549250838474e-2 3.086734025398e-2 -1.805372072113e-2 1.543393131852e-2 5.458291811821e-3 1.237189813137e-2 -1.309632316778e-3 8.050864735131e-3 -1.559371110751e-2 6.035698230606e-3 5.040290541372e-3 -1.330524531365e-4 -9.879815540733e-3 -8.376659407153e-3 -2.205908535632e-2 3.017886519388e-3 9.808491094401e-3 1.673995721213e-2 -7.203897455857e-3 1.435403926652e-2 2.799434093414e-2 9.247684128192e-3 -1.043367416380e-2 -8.420648601857e-3 -2.413756211716e-3 -2.874029806043e-3 2.274803629235e-2 3.541760077901e-2 1.696460963015e-2 -2.650060682741e-2 -2.612397783775e-3 -7.357014337869e-3 -3.155260675942e-2 3.573574915981e-2 -2.363234817927e-2 1.539396689291e-2 -2.852371423519e-2 -5.818642846345e-3 1.137339061551e-2 -6.174861908369e-3 -9.210547352780e-3 7.483348717611e-3 -6.131672489005e-3 -1.579852415089e-2 3.547460986771e-3 -1.989190496000e-5 -1.380944332788e-2 -2.194574011612e-2 4.370911351726e-3 2.684526106186e-2 8.951754538823e-3 3.948034761169e-2 
-3.717867485677e-2 -1.310172228588e-2 2.043921560424e-2 2.984884599957e-3 -1.078986027495e-2 -1.844399192333e-4 3.277224998190e-2 7.036243454892e-3 -1.033418739923e-2 2.229625390787e-3 2.575183545513e-2 -1.362476406301e-2 -1.333220066614e-2 1.347454426313e-2 -4.211250612388e-3 -1.052559267184e-2 -1.518350861088e-2 -9.860120660215e-3 3.748317684602e-3 6.972145072910e-4 -8.784451153914e-3 3.742780250066e-3 5.937854185701e-3 -1.370204190909e-2 1.873104577192e-2 -2.833642907803e-3 -9.938293542676e-3 -2.070998726197e-2 1.710458546086e-2 1.465344438612e-2 9.095789959109e-3 -5.549424693402e-3 -1.946730118789e-3 -3.106340216648e-2 4.009161035116e-3 -5.120150090524e-3 1.223408949749e-2 4.227108536975e-3 -1.074659015673e-3 -2.043622410041e-2 6.686123654156e-3 1.165204639065e-2 -3.339139834139e-3 1.048171754788e-2 -1.441693026346e-2 1.193009154115e-2 2.072240293429e-3 1.728956677576e-2 2.519097621569e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.539499860883e-2 1.623023871467e-1 -5.863175587652e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.486076423167e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.541799191265e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.486076423167e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016539786481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951241108653e-1 5.088542087472e-1 4.640360902974e-1 7.525954842909e-1 4.553474202015e-1 5.016831517875e-1 1.869074872902e-1 4.881701958351e-1 4.902971590995e-2 3.200593318147e-2 6.122306863727e-3 3.105068225488e-2 4.561299895571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022049948317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022762571429e-1 5.039719504581e-1 4.684234793944e-1 7.629905189914e-1 4.575016770849e-1 4.730325942280e-1 1.830905428119e-1 5.083404917242e-1 4.625826406972e-2 2.655115487837e-2 5.606320212316e-3 3.513538382634e-2 4.887131349492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988547461677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902809488343e-1 5.856794164496e-1 3.929260261356e-1 5.780778279932e-1 4.021313794102e-1 5.358513531431e-1 3.057148753716e-1 5.092197908882e-1 4.934695314771e-2 6.443586032278e-2 6.257357243735e-2 5.640679516447e-2 5.590266237849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034021162216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158702543474e-1 4.987034844549e-1 4.701834767630e-1 7.541405400170e-1 4.942334004005e-1 4.936417318026e-1 1.940611579264e-1 4.540496862050e-1 4.803358020682e-2 2.852515893757e-2 1.236090267985e-2 2.560478218255e-2 4.461300629197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013636178560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949735799914e-1 5.089607963701e-1 4.538436827309e-1 7.586844743508e-1 4.587750309349e-1 5.033474623938e-1 1.872501720038e-1 4.871393074700e-1 4.770035906869e-2 3.090126622387e-2 6.196264535631e-3 2.931415895262e-2 4.654962353352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996802522549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992290178625e-1 5.817131269461e-1 4.000383068429e-1 5.940544846468e-1 3.972265710208e-1 4.902070930173e-1 2.931263996117e-1 5.557904657331e-1 5.680415273935e-2 5.684256522585e-2 5.966756872682e-2 6.235869634345e-2 4.974407383254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983244215848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974741584581e-1 5.841908912333e-1 3.985392255873e-1 5.817835179157e-1 3.877774561301e-1 5.005784211615e-1 2.869461507029e-1 5.640091769825e-1 5.307181765671e-2 4.935786698154e-2 6.518532706279e-2 6.435714484293e-2 4.997306113268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017190127076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907325435134e-1 5.104195779012e-1 4.583449133924e-1 7.590576117600e-1 4.607018821265e-1 4.963209901262e-1 1.916735351910e-1 4.860215894752e-1 4.764436359193e-2 3.155408258336e-2 7.164957708236e-3 3.064275333128e-2 4.691132637550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989077348415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799916561462e-1 5.177808879566e-1 4.560076306104e-1 7.510288583502e-1 4.338892319374e-1 4.966818289283e-1 1.809730005227e-1 5.103036029947e-1 4.713373410322e-2 3.075308220768e-2 3.821478179899e-3 3.408446534378e-2 4.662789113359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998487726774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763231484997e-1 5.201778377120e-1 4.432016835189e-1 7.527278180700e-1 4.524171677631e-1 5.038803162537e-1 1.796976833914e-1 5.023130059076e-1 4.661633199147e-2 3.502931266660e-2 3.344927892255e-3 3.424543027676e-2 4.851306283028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008327202292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948453359398e-1 5.100564323253e-1 4.290404539521e-1 7.451742160737e-1 4.731318496730e-1 5.156421426875e-1 1.904233251416e-1 4.840997094282e-1 4.643056094327e-2 3.483536593073e-2 6.929012930564e-3 2.862727110454e-2 4.909152616115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974402333676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917400393155e-1 5.844071863331e-1 4.058425933941e-1 5.691569577648e-1 3.842430556202e-1 5.402323356043e-1 2.988253656492e-1 5.218061577699e-1 4.931553848426e-2 5.729443063736e-2 6.843713281161e-2 5.239661698021e-2 5.070492331199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019821456225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986022154562e-1 5.061062527081e-1 4.618374989912e-1 7.691900087905e-1 4.527632494150e-1 4.991655410638e-1 1.791973188021e-1 4.912699897706e-1 4.832064201516e-2 3.189667921155e-2 4.182249977074e-3 3.045140764460e-2 4.683840237956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019469939473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996865921297e-1 5.056898040321e-1 4.664028946820e-1 7.582385463007e-1 4.610047003512e-1 4.746500680866e-1 1.843357312216e-1 5.074826218607e-1 4.531612393253e-2 2.710686609896e-2 5.265888581246e-3 3.560564907284e-2 4.868445312252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996023614085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920243866292e-1 5.830522599251e-1 3.945048877900e-1 5.941514618968e-1 4.072018430033e-1 5.335038599120e-1 3.036974975062e-1 4.990307273588e-1 5.066946509434e-2 6.311448570649e-2 5.913035349778e-2 5.870792758165e-2 5.723445818337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034430911541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143944694703e-1 4.991383632422e-1 4.672564601572e-1 7.586186277812e-1 4.793500616489e-1 4.963505844685e-1 1.946445262055e-1 4.642804579646e-1 4.791564704943e-2 2.989683594954e-2 1.078602869064e-2 2.559746868873e-2 4.620138022464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012379521133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952524074195e-1 5.097663071390e-1 4.532504780707e-1 7.543589594819e-1 4.664212344615e-1 5.061576314676e-1 1.851381781782e-1 4.808067252498e-1 4.732208122801e-2 3.305887414084e-2 5.816156260115e-3 2.843856287217e-2 4.659192516379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992683028014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957396884542e-1 5.834973843964e-1 3.881811689996e-1 6.018979795909e-1 3.968845159308e-1 4.973926438124e-1 2.914363215912e-1 5.528760333211e-1 5.857510471301e-2 5.940559637908e-2 5.594534946039e-2 6.044124225326e-2 5.040999911218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978579681370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960224213319e-1 5.844915418164e-1 4.099960028811e-1 5.622720339425e-1 3.933783322393e-1 4.984376302220e-1 2.968526780808e-1 5.574450120740e-1 5.090672214854e-2 4.610254885152e-2 6.968064372628e-2 6.460944580864e-2 4.838466824736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012733692383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913184541677e-1 5.105911773512e-1 4.624268090071e-1 7.478460612982e-1 4.670495149465e-1 4.962643923541e-1 1.977876531400e-1 4.779492684569e-1 4.760961992851e-2 3.058110201175e-2 8.473371335469e-3 2.913269753737e-2 4.570357084844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998421356244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791839068086e-1 5.183544460880e-1 4.487300511911e-1 7.611273029022e-1 4.451392593202e-1 5.053350161390e-1 1.740737822335e-1 5.024395566053e-1 4.796713473025e-2 3.233065784169e-2 2.038234574052e-3 3.479191561575e-2 4.691009219410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000069057061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830743383791e-1 5.160527029496e-1 4.455510694113e-1 7.549234928987e-1 4.516306859875e-1 4.986047868297e-1 1.798962594557e-1 5.048233589730e-1 4.554856308426e-2 3.326363570271e-2 3.359442729844e-3 3.468657820381e-2 4.865414245535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994230209361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787368022131e-1 5.193578809443e-1 4.394095426641e-1 7.478760801909e-1 4.483707471295e-1 5.041340853937e-1 1.811904220779e-1 5.077813348884e-1 4.547707660403e-2 3.302276604907e-2 3.157277469600e-3 3.558491281595e-2 5.013128092064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016876261222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946576808743e-1 5.100375139157e-1 4.539450195213e-1 7.556971987408e-1 4.901207783529e-1 5.011081245660e-1 1.877299841881e-1 4.637541566974e-1 4.665088965962e-2 3.197935460187e-2 8.246446657761e-3 2.669357299497e-2 4.625554045110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010933663326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973700088916e-1 5.082799536993e-1 4.517561519734e-1 7.391562617044e-1 4.719036663751e-1 5.015122890434e-1 1.943432306313e-1 4.840261037292e-1 4.666558532879e-2 3.410219937865e-2 7.296666754939e-3 2.737199551305e-2 4.714955030238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023944810233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981383641000e-1 5.057918560837e-1 4.651885846148e-1 7.741791619987e-1 4.545855197181e-1 4.782199415493e-1 1.781429583547e-1 5.074621024218e-1 4.663298624702e-2 2.653458584435e-2 4.856902113044e-3 3.505138960996e-2 4.916045757726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985200817454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934566499731e-1 5.879145984582e-1 3.847977297396e-1 5.617733805205e-1 4.241644380599e-1 5.442009645672e-1 2.989887658131e-1 5.077676198082e-1 4.700892213446e-2 6.417922009363e-2 6.819978361387e-2 4.985474417592e-2 5.289400049612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973746902632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881555555530e-1 5.897420230644e-1 4.007831476158e-1 5.949748965983e-1 3.645163894247e-1 5.422130580434e-1 2.840345680712e-1 5.297557086212e-1 5.253584222928e-2 5.380373668608e-2 5.416815549082e-2 6.617501356036e-2 5.288880767315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982540129420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998258421682e-1 5.800392553085e-1 4.049533878228e-1 5.829644545271e-1 3.998463434372e-1 5.337343661062e-1 2.959952375003e-1 5.078731445856e-1 4.987517122214e-2 5.698514190570e-2 6.500209827252e-2 5.411697018009e-2 5.132871638381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992280831692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943226994788e-1 5.814287440975e-1 3.975621262299e-1 5.894955424673e-1 4.059686042682e-1 5.322927611303e-1 3.011570273957e-1 5.048815965677e-1 5.046743660426e-2 6.459694728088e-2 6.007085733827e-2 5.489715906338e-2 5.513932976983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032661267189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163594116076e-1 4.967334933761e-1 4.637064366051e-1 7.793221831853e-1 4.625392592309e-1 4.767857256172e-1 1.747022513969e-1 5.024343618007e-1 4.705927256431e-2 2.677421538784e-2 5.941213155693e-3 3.203348536045e-2 4.826995790081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000451935555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765950620942e-1 5.173053947545e-1 4.478676147888e-1 7.544998297260e-1 4.462215551838e-1 4.972321879965e-1 1.827183378350e-1 5.090340194812e-1 4.633460622733e-2 3.391369597174e-2 2.598057334237e-3 3.788543769842e-2 4.824613646325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994525022218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792337708854e-1 5.173762018156e-1 4.566042005109e-1 7.470906732399e-1 4.372556122127e-1 4.947479912108e-1 1.852615672068e-1 5.107181976530e-1 4.697178223757e-2 3.221507305392e-2 4.228415552801e-3 3.591605599920e-2 4.690548063904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012055991604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930758373775e-1 5.099476139306e-1 4.402662269272e-1 7.565580232369e-1 4.707210815071e-1 5.157966210895e-1 1.844244373924e-1 4.778275888249e-1 4.961324358168e-2 3.498596825723e-2 5.335479990004e-3 2.768176125036e-2 4.582210823887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009954810032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972907410096e-1 5.080813651385e-1 4.429849389015e-1 7.595628929178e-1 4.622507873836e-1 5.143141526450e-1 1.798414336681e-1 4.832427371881e-1 4.981258183942e-2 3.359008777444e-2 4.738958701774e-3 2.869023395000e-2 4.555389891425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973560139783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901402874093e-1 5.864945760606e-1 4.017862765598e-1 5.769075981067e-1 3.820733976309e-1 5.383196055079e-1 2.954697336690e-1 5.246347412771e-1 5.079548569272e-2 5.670944901872e-2 6.373465025475e-2 5.538433490340e-2 5.111000369200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995492378628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813681162044e-1 5.157672141889e-1 4.613413309739e-1 7.508218582606e-1 4.470017731471e-1 4.927601915901e-1 1.873119874397e-1 4.940958989804e-1 4.810435506169e-2 3.435966337792e-2 4.788908144369e-3 3.248768427540e-2 4.528339698350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997323395391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838190939881e-1 5.147979654766e-1 4.493462329728e-1 7.593605221175e-1 4.551915286655e-1 4.935907631323e-1 1.804477318324e-1 4.980649007400e-1 4.635665491132e-2 3.174893037513e-2 4.393949594714e-3 3.347122195804e-2 4.673389962689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000188479631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802308225630e-1 5.176390369542e-1 4.494951674863e-1 7.595377540391e-1 4.582620984830e-1 4.975661407509e-1 1.764049913723e-1 4.963408811899e-1 4.625712640354e-2 3.415592252039e-2 2.820791596160e-3 3.364286188228e-2 4.783488438960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996543198491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831430416898e-1 5.165740449709e-1 4.560493952976e-1 7.634628932480e-1 4.440977997304e-1 4.958638193752e-1 1.723098931968e-1 5.011817586816e-1 4.760820741493e-2 3.494957955374e-2 1.976063602593e-3 3.277160165246e-2 4.655510007761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000572432846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829501783034e-1 5.147190075215e-1 4.528189264841e-1 7.661689076862e-1 4.478086248751e-1 4.922599122655e-1 1.756541082880e-1 5.034765595770e-1 4.595824767653e-2 3.433513007006e-2 3.214284681547e-3 3.350618724859e-2 4.770235816873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998103946089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877496147333e-1 5.135835673879e-1 4.521487848433e-1 7.658598346777e-1 4.535184295696e-1 5.030224408317e-1 1.673733764533e-1 4.914624835667e-1 4.840211687127e-2 3.516728097751e-2 2.649849602161e-3 3.215224500970e-2 4.501392156446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001006926147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878967518987e-1 5.131033483971e-1 4.489109606827e-1 7.714801994865e-1 4.561586177395e-1 5.040846956535e-1 1.674947279893e-1 4.891264100069e-1 4.845866259347e-2 3.548957298420e-2 2.014007707965e-3 3.163615326259e-2 4.515281774459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992124183377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804097834276e-1 5.167560253423e-1 4.534211092053e-1 7.475637355112e-1 4.469507432228e-1 5.007041238464e-1 1.880771270988e-1 4.934152774739e-1 4.874226955023e-2 3.530253294409e-2 3.801313147786e-3 3.148919630756e-2 4.549094629864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013170472621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931080870974e-1 5.095483733520e-1 4.811035632464e-1 7.420157869690e-1 4.409434777196e-1 4.635744119542e-1 1.991439701874e-1 5.217929690279e-1 4.544633186298e-2 2.474045936295e-2 8.166259420045e-3 3.555330575944e-2 4.803347666180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999848975696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787216902850e-1 5.177769082886e-1 4.464660886055e-1 7.603004189649e-1 4.477184097019e-1 5.017624846864e-1 1.763954489818e-1 5.044035202705e-1 4.719786968712e-2 3.343161864863e-2 2.500120547067e-3 3.569784272376e-2 4.747655430493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993365951768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810241817497e-1 5.182284103294e-1 4.494069953278e-1 7.457600170629e-1 4.495096246385e-1 4.980991271302e-1 1.840099107894e-1 5.033426651430e-1 4.690479088926e-2 3.277550163514e-2 4.465771546474e-3 3.263388038693e-2 4.720507513913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014988697803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993856484269e-1 5.052480239718e-1 4.937794926636e-1 7.368291877954e-1 4.488014835160e-1 4.526149521004e-1 2.032926358943e-1 5.136596414084e-1 4.501547517526e-2 2.466899855724e-2 9.789511870553e-3 3.475770647110e-2 4.714593995230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995021237749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766605817646e-1 5.187204281248e-1 4.482197051965e-1 7.429084144331e-1 4.421889922534e-1 5.058290810374e-1 1.912632756966e-1 5.021829759035e-1 4.853603333145e-2 3.553614516506e-2 4.436541601639e-3 3.267677244949e-2 4.586229079103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991528871662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759938436077e-1 5.215155130823e-1 4.399847891513e-1 7.492473303329e-1 4.418034016792e-1 5.068753531138e-1 1.784558967482e-1 5.124366223367e-1 4.776877820539e-2 3.284699468192e-2 2.599936676200e-3 3.388139688331e-2 4.811901516343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998240655436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751872391658e-1 5.203653904771e-1 4.496465184127e-1 7.507785224968e-1 4.370260654825e-1 5.015442322770e-1 1.795854039997e-1 5.149087438396e-1 4.727164486529e-2 3.247677134077e-2 2.564596285162e-3 3.876367892768e-2 4.812184786604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.025021501067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060988432394e-1 5.002635310253e-1 4.807499690824e-1 7.700501502952e-1 4.527035877168e-1 4.633949365472e-1 1.820861201886e-1 5.075082344582e-1 4.568464568266e-2 2.610472721996e-2 7.470259112827e-3 3.529690076204e-2 4.760959573631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996762760364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795449109513e-1 5.178926605903e-1 4.496389416913e-1 7.579586041020e-1 4.473824903158e-1 4.995054047332e-1 1.792594065654e-1 5.024609925083e-1 4.676171062892e-2 3.393644899858e-2 2.737555095911e-3 3.231474764371e-2 4.736888653909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995413233181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827930162705e-1 5.164089424929e-1 4.473495203043e-1 7.580975347780e-1 4.486379206551e-1 5.027874943936e-1 1.771434655893e-1 4.998652923054e-1 4.766256363945e-2 3.357582354792e-2 3.265370582220e-3 3.133927406209e-2 4.648701456035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003130122045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839835741900e-1 5.150435847935e-1 4.542850623202e-1 7.516279945450e-1 4.468321051600e-1 4.998308230109e-1 1.796129894991e-1 5.035393410037e-1 4.818135120623e-2 3.311111073801e-2 3.708508306788e-3 3.681671764568e-2 4.655695962604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021899496841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033333398863e-1 5.033836633575e-1 4.911792041663e-1 7.529543632893e-1 4.540787194154e-1 4.552090609352e-1 1.926845103703e-1 5.084587615695e-1 4.488792202880e-2 2.440290720896e-2 8.847560151294e-3 3.511558353408e-2 4.736390092839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995025458129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820409449353e-1 5.163308277322e-1 4.521313212975e-1 7.546855221437e-1 4.464419572714e-1 5.013051417350e-1 1.793720226573e-1 4.984051363056e-1 4.812771264668e-2 3.469922149106e-2 3.289268944042e-3 3.203923982987e-2 4.615714113898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995265170154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838475537264e-1 5.164898564104e-1 4.506570171609e-1 7.645037597935e-1 4.529372406437e-1 4.968207578859e-1 1.695151525967e-1 4.992506634132e-1 4.668363867394e-2 3.267605857816e-2 2.127465489856e-3 3.234972806259e-2 4.740627771860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993330463465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801064808924e-1 5.181198030865e-1 4.522297224106e-1 7.529034886938e-1 4.500283692900e-1 4.939410251802e-1 1.807813963445e-1 5.015748426178e-1 4.722673539577e-2 3.210490413443e-2 4.063966405907e-3 3.368675975429e-2 4.656296925883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995855494765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805861714001e-1 5.165340649029e-1 4.671695789090e-1 7.463940843798e-1 4.472349536610e-1 4.849846492389e-1 1.913275995562e-1 4.955564250972e-1 4.767507452880e-2 3.365947743663e-2 6.259600164669e-3 3.328454676203e-2 4.518926872776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011801225028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935416363140e-1 5.092090275019e-1 4.794419776307e-1 7.521959622317e-1 4.506595941682e-1 4.625829066122e-1 1.913386240741e-1 5.123199895354e-1 4.495583168381e-2 2.567837741013e-2 7.864578322670e-3 3.410208772615e-2 4.791063181715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996014736824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814340140533e-1 5.169391064290e-1 4.471102778551e-1 7.511976108333e-1 4.535985823529e-1 5.042215723945e-1 1.807085642964e-1 4.960567392850e-1 4.766553770280e-2 3.439183798266e-2 3.728653479674e-3 3.303806983646e-2 4.592417032248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997316557757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816346790370e-1 5.169195992742e-1 4.474623379486e-1 7.687601124441e-1 4.515943795744e-1 5.028991674699e-1 1.698141068528e-1 4.962982619027e-1 4.837112475383e-2 3.363764643382e-2 2.083514376828e-3 3.164667226269e-2 4.619495542619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001642284575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776869705073e-1 5.188398439073e-1 4.566610513514e-1 7.546621300035e-1 4.499886305868e-1 4.898875574879e-1 1.841136211141e-1 5.027464705328e-1 4.589441659971e-2 3.512199175273e-2 4.193307984971e-3 3.406068491478e-2 4.778560783171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003269828778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849290105999e-1 5.145075919988e-1 4.522156003715e-1 7.579743639945e-1 4.545683861997e-1 4.928263344563e-1 1.782222296197e-1 5.013025039324e-1 4.621600918567e-2 3.297865342276e-2 3.698534359061e-3 3.628145771739e-2 4.754915291997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994826444316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777551136943e-1 5.186759739118e-1 4.445564619497e-1 7.510965314566e-1 4.397878519922e-1 5.076478859599e-1 1.811182753215e-1 5.067853289008e-1 4.827365670031e-2 3.424429701706e-2 2.896352457656e-3 3.532866214210e-2 4.666005281162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017612947743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973044539033e-1 5.076019926270e-1 4.397465348609e-1 7.610936526975e-1 4.724787728514e-1 5.123900117726e-1 1.850215797967e-1 4.797020418573e-1 4.823490926625e-2 3.430425071402e-2 5.481654250858e-3 2.700629123500e-2 4.724680191008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985047869754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885273052958e-1 5.875177837046e-1 3.865252186236e-1 5.844273597413e-1 3.902859848545e-1 5.494016806694e-1 2.949138872279e-1 5.201104933852e-1 5.174252187651e-2 6.013372827264e-2 6.085284282820e-2 5.672649923265e-2 5.388256404139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018122372731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939867002870e-1 5.088836607962e-1 4.858644378556e-1 7.451453679276e-1 4.496626749462e-1 4.605655954077e-1 1.977155177700e-1 5.118865305460e-1 4.517341952215e-2 2.452422855326e-2 8.496690762477e-3 3.857026216501e-2 4.764728619157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013691964133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902409781871e-1 5.132261091085e-1 4.708805932965e-1 7.659460344112e-1 4.345155185399e-1 4.753564199843e-1 1.719976374837e-1 5.261029587988e-1 4.697051409945e-2 2.603037679128e-2 4.066426206971e-3 3.879257030681e-2 4.956582691883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978447801097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930211131736e-1 5.866354479687e-1 3.804786444293e-1 5.779784452104e-1 3.958085817007e-1 5.500053793458e-1 2.933477721659e-1 5.208969271835e-1 5.025124242081e-2 6.075957779788e-2 6.434593154423e-2 5.183301498237e-2 5.308572317432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016230130030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963039266698e-1 5.072348595189e-1 4.447783424567e-1 7.562723679324e-1 4.794796444140e-1 5.071690213127e-1 1.913838318699e-1 4.731135526445e-1 4.675833455459e-2 3.391611319028e-2 7.006295027075e-3 2.596785778171e-2 4.684598265716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012113504053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925121905060e-1 5.090535490371e-1 4.625655895420e-1 7.599012290127e-1 4.590413038735e-1 4.961710241432e-1 1.875935451571e-1 4.839540589644e-1 4.836891803199e-2 3.091192828747e-2 7.623251607888e-3 2.881052524558e-2 4.560639064462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995235423799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781989425790e-1 5.190244942985e-1 4.409449949483e-1 7.524158547221e-1 4.532342608697e-1 5.031608176636e-1 1.776815409903e-1 5.054669380507e-1 4.599332454851e-2 3.312909026658e-2 2.897815992422e-3 3.404000419307e-2 4.904734467609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995605308092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796744285111e-1 5.175889291086e-1 4.411054842436e-1 7.543420414380e-1 4.591496608510e-1 5.024279533940e-1 1.789528927571e-1 4.990034536686e-1 4.560912427216e-2 3.328432889438e-2 3.824810502340e-3 3.245673126585e-2 4.818546918538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015076639690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000275696046e-1 5.073810448974e-1 4.621673505047e-1 7.517040964665e-1 4.599035859378e-1 5.084567298693e-1 1.840016105849e-1 4.788945022005e-1 4.973301952354e-2 3.518169541208e-2 5.478886405356e-3 2.728146467775e-2 4.486508360577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038069564435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.130280954231e-1 5.028775522015e-1 4.774295484298e-1 7.587900091764e-1 4.973820512079e-1 4.902064586583e-1 1.869724165680e-1 4.508591715708e-1 4.832857948286e-2 2.893024341265e-2 1.298799546549e-2 2.459968891578e-2 4.567775392270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974516689130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968466055413e-1 5.872205761322e-1 4.171026168241e-1 5.505993268041e-1 3.964497301088e-1 5.068960341676e-1 2.885998182099e-1 5.550985425601e-1 5.001932429532e-2 4.322798777312e-2 7.092683108215e-2 6.379293057494e-2 4.773636505622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997140196296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976416433970e-1 5.831363560524e-1 3.772511222844e-1 6.067183867390e-1 4.057688767690e-1 5.114017029350e-1 2.884598917305e-1 5.413226127782e-1 6.083121314144e-2 6.578414197281e-2 5.088627270318e-2 5.807932719994e-2 4.985864859337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023939538027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016863132858e-1 5.057203156494e-1 4.608894238881e-1 7.591135345220e-1 4.551016900845e-1 5.062094118770e-1 1.786694790010e-1 4.915525076154e-1 4.965468107463e-2 3.451078633095e-2 3.432258133367e-3 3.002192429728e-2 4.737721226787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990316416778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994798981988e-1 5.804819342902e-1 4.063002266002e-1 5.957371557016e-1 3.781779227842e-1 5.333525615706e-1 2.958609817258e-1 5.221185400261e-1 5.261531674960e-2 5.511772855143e-2 5.732785721933e-2 5.985986539925e-2 5.388642796096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980251564766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894801950011e-1 5.875117027001e-1 3.845777946161e-1 5.532250234283e-1 4.233030456493e-1 5.422779510095e-1 3.069897538264e-1 5.078068762577e-1 4.661323800180e-2 6.458927597127e-2 6.898974265143e-2 5.124656724402e-2 5.364039840921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020385590110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015409007222e-1 5.048082781771e-1 4.645554177455e-1 7.676440689096e-1 4.535236156938e-1 4.779037709470e-1 1.788143138032e-1 5.091214778240e-1 4.629659783994e-2 2.686078097998e-2 5.202478498821e-3 3.518714302655e-2 4.892674594266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994699600256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791829253354e-1 5.171682587569e-1 4.578791223635e-1 7.530320969251e-1 4.422831407932e-1 4.935542172985e-1 1.810781968016e-1 5.057692376891e-1 4.752789408313e-2 3.058382840683e-2 3.754543170945e-3 3.640016854640e-2 4.648597008535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978064123613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887079021853e-1 5.896345437523e-1 3.878338775093e-1 5.573180061768e-1 4.192879689680e-1 5.468370991964e-1 2.941033772469e-1 5.159472209333e-1 4.693523772517e-2 6.060745886474e-2 6.847724360313e-2 4.954983377897e-2 5.282435367289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998482517828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.033878822987e-1 5.785952142560e-1 4.003876784933e-1 6.010429011389e-1 3.962052779282e-1 5.322018747050e-1 2.926251646982e-1 5.122376201752e-1 5.191529609261e-2 5.832342427483e-2 5.677466259627e-2 5.925254334721e-2 5.553297782336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018948703371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021540430303e-1 5.035598874917e-1 4.921700915310e-1 7.547874661382e-1 4.505355451256e-1 4.513717779857e-1 1.905652754043e-1 5.132907390669e-1 4.521915198364e-2 2.473086788781e-2 7.558975085047e-3 3.538554691828e-2 4.761933572286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995443307034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850257517307e-1 5.155706905411e-1 4.522497354834e-1 7.526196355136e-1 4.493717229316e-1 4.947820676367e-1 1.794588879885e-1 5.035765241233e-1 4.675236632985e-2 3.172501203971e-2 3.799370317905e-3 3.357007854006e-2 4.694146385744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973663409399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847331657277e-1 5.924835982807e-1 4.018079083281e-1 5.571972296540e-1 3.934538098088e-1 5.405961483239e-1 2.976240979016e-1 5.274511098413e-1 4.826346159035e-2 5.744035965312e-2 6.820465678214e-2 5.324689195600e-2 5.116097155136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027811347289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025298779774e-1 5.082641488611e-1 4.356194511741e-1 7.711955199791e-1 5.073609523447e-1 5.182602796388e-1 1.741008122331e-1 4.506330434026e-1 4.878932306480e-2 3.196559936280e-2 9.603352988352e-3 2.321847684298e-2 4.627050941873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995016874469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786428765375e-1 5.175304255458e-1 4.557366783627e-1 7.458018349584e-1 4.398015355034e-1 5.060164679462e-1 1.860903098675e-1 4.988895035824e-1 4.978844688468e-2 3.586115519589e-2 3.121864217712e-3 3.242093181163e-2 4.531484405554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990025452411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781486225381e-1 5.186702469606e-1 4.481712139889e-1 7.515884440671e-1 4.439876813649e-1 5.032604201930e-1 1.778755300895e-1 5.048998139101e-1 4.755475048584e-2 3.309849417885e-2 3.143883332327e-3 3.317162194621e-2 4.645472935526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034818677359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188305281380e-1 4.967262526602e-1 4.779295947323e-1 7.451854233448e-1 4.850588592867e-1 4.835190544527e-1 2.046828004296e-1 4.635394481830e-1 4.775511310380e-2 2.568068101966e-2 1.386929535002e-2 2.773483041854e-2 4.430679623929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984538942223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.824273755495e-1 5.887774466408e-1 3.893343459456e-1 5.860192099931e-1 3.928499298036e-1 5.373979004643e-1 3.025999443560e-1 5.161496464136e-1 5.072923688155e-2 6.272006869738e-2 5.825286426993e-2 5.961111175891e-2 5.766986144856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022230836602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049912605659e-1 5.032643352169e-1 4.728142596000e-1 7.616901654279e-1 4.585887414890e-1 4.693699347374e-1 1.837982017203e-1 5.056754783066e-1 4.585502449963e-2 2.666292080172e-2 5.786716619306e-3 3.510119735164e-2 4.863260026516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017090060743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985339098724e-1 5.054744112952e-1 4.682230909193e-1 7.517239299141e-1 4.496936501879e-1 4.909769814174e-1 1.957770112404e-1 4.945526099450e-1 4.782331966432e-2 3.029833035003e-2 6.899957806811e-3 3.146175486638e-2 4.565110326413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011351000763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929775527593e-1 5.088658421073e-1 4.615194510865e-1 7.514695192092e-1 4.467814786389e-1 4.926990069731e-1 1.975729592321e-1 4.959575692963e-1 4.792146916662e-2 3.025829100132e-2 7.793789276097e-3 3.147360294378e-2 4.606046907273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994624064262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998951463957e-1 5.783832585954e-1 4.061300115156e-1 5.849319033404e-1 4.017745854179e-1 4.693557726127e-1 3.023639964887e-1 5.635834412506e-1 5.343476199829e-2 4.914801570513e-2 6.718040324252e-2 6.672813572520e-2 5.171463197430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996185597843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074164134307e-1 5.753132872443e-1 4.001929287353e-1 6.027856962105e-1 4.088827496977e-1 4.684064095815e-1 2.955201547363e-1 5.532844786422e-1 5.567534449382e-2 5.357980526525e-2 6.073715033144e-2 6.328664594618e-2 5.110453352810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008613506843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933431240143e-1 5.088804594983e-1 4.594313499052e-1 7.518266558521e-1 4.442742944242e-1 4.960669788519e-1 1.955346893376e-1 4.951356149366e-1 4.841046212777e-2 3.213538947254e-2 6.495087168110e-3 3.127129911908e-2 4.580810213515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013884699174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888690947036e-1 5.130786921056e-1 4.667595415751e-1 7.540975149785e-1 4.443022839221e-1 4.793858631758e-1 1.850069490478e-1 5.201344609900e-1 4.599231506189e-2 2.612579506560e-2 5.457979486105e-3 3.569479366101e-2 4.897941540137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998909708213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769313387007e-1 5.196970904220e-1 4.324426181823e-1 7.566314881638e-1 4.499868622605e-1 5.108271082196e-1 1.795730092607e-1 5.053389757446e-1 4.715392173843e-2 3.406796282833e-2 2.907798309704e-3 3.490186670941e-2 4.844966767274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995375566776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761654669895e-1 5.202873666209e-1 4.470450155663e-1 7.534168039938e-1 4.449106527633e-1 4.991368116869e-1 1.805121737598e-1 5.068696090601e-1 4.662570593905e-2 3.374893232825e-2 3.467570462777e-3 3.474215188996e-2 4.844730571520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017325923389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964110085810e-1 5.072971844010e-1 4.651299149649e-1 7.618669884175e-1 4.466520374591e-1 4.802768135349e-1 1.825840587294e-1 5.154061732661e-1 4.601750428959e-2 2.678728268898e-2 5.192936099569e-3 3.493582888593e-2 4.876819207124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994698381200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772469054181e-1 5.199003665158e-1 4.470453596369e-1 7.533658357887e-1 4.441050090206e-1 5.069123913642e-1 1.771809078527e-1 5.041596475517e-1 4.821877102406e-2 3.404752124708e-2 2.433483607414e-3 3.325680946978e-2 4.682537270330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993527486650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759623878745e-1 5.197000499922e-1 4.464097273435e-1 7.513140224786e-1 4.388483287874e-1 5.034053172887e-1 1.803177542812e-1 5.125769154443e-1 4.753285076154e-2 3.330716021810e-2 2.863248870468e-3 3.378991961797e-2 4.749980369165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997712868952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789222630169e-1 5.174864829948e-1 4.491157425051e-1 7.617773323376e-1 4.442758733004e-1 5.009692986815e-1 1.751653849170e-1 5.056061065696e-1 4.695604211273e-2 3.306980383265e-2 2.371247521478e-3 3.464443401218e-2 4.735285715057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997735125710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813006997579e-1 5.170805550959e-1 4.454516403131e-1 7.622427415556e-1 4.435254698390e-1 5.060766217923e-1 1.709931558005e-1 5.075684779143e-1 4.684525843411e-2 3.270526787627e-2 1.684619404694e-3 3.437084480518e-2 4.788977312161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020623365064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997314272820e-1 5.054063007833e-1 4.676690284511e-1 7.621798351244e-1 4.583035966113e-1 5.008053639553e-1 1.809916145565e-1 4.815787686215e-1 4.964814831828e-2 3.474340829660e-2 5.559092641779e-3 2.853820894082e-2 4.546857148146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993716462436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774672794257e-1 5.181431377995e-1 4.355469445646e-1 7.525807460854e-1 4.556056005985e-1 5.124367510169e-1 1.812745356266e-1 4.961395973102e-1 4.711746014661e-2 3.588560009248e-2 3.202514831777e-3 3.114879176222e-2 4.716750317607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017313667705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998654026648e-1 5.053836057392e-1 4.543429457807e-1 7.490322078086e-1 4.825159177466e-1 5.065664847694e-1 1.925346927520e-1 4.659254019234e-1 4.751566010702e-2 3.311573963438e-2 7.468173094471e-3 2.735928334923e-2 4.568815233564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996951895193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023983792958e-1 5.793092134993e-1 3.900836493115e-1 6.111514608858e-1 3.956714246847e-1 5.076967332897e-1 2.907661421700e-1 5.387694183612e-1 6.062350668271e-2 6.496742208564e-2 5.191399194569e-2 5.343116258195e-2 5.016939039938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015336425780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947883536787e-1 5.100382450951e-1 4.648143031741e-1 7.492513406288e-1 4.671450876791e-1 4.996347772684e-1 1.883947066084e-1 4.793340550018e-1 4.789010515623e-2 3.374799911437e-2 7.024394698429e-3 2.701119426480e-2 4.626186341226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983957795692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941626118090e-1 5.839926740815e-1 4.105473702699e-1 5.735555768284e-1 3.982377021716e-1 5.036589051457e-1 2.929179533839e-1 5.474007666713e-1 5.393520727939e-2 5.248238863384e-2 6.377502028823e-2 6.252597489082e-2 4.676564423809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996165666927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.055671938972e-1 5.780120306066e-1 4.115939516990e-1 5.934783032319e-1 3.969669266268e-1 5.038170948782e-1 2.912008738675e-1 5.371441507187e-1 5.633039688475e-2 5.793114981336e-2 5.956735636329e-2 5.673849413561e-2 4.781774420371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017495201774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013678150955e-1 5.038885412941e-1 4.609480098216e-1 7.492566693334e-1 4.867646757110e-1 4.990373367898e-1 1.946459278044e-1 4.613586173485e-1 4.696358269548e-2 3.201390619553e-2 8.652849422390e-3 2.738790287879e-2 4.520936738324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994133896586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834239433257e-1 5.162994601509e-1 4.510958805703e-1 7.579472398048e-1 4.453895263317e-1 5.001088783277e-1 1.741497386693e-1 5.052443449715e-1 4.715293592948e-2 3.129300581352e-2 2.762754253473e-3 3.221789780735e-2 4.704829063067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993110783924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793866887670e-1 5.178649533175e-1 4.381000443422e-1 7.520959102216e-1 4.515214908541e-1 5.064879408651e-1 1.812486989665e-1 5.028592493512e-1 4.603080698716e-2 3.294721044883e-2 3.301034492658e-3 3.272879905597e-2 4.853795625441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994798720902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815061984707e-1 5.176196934552e-1 4.415443698482e-1 7.521742924855e-1 4.556011179579e-1 5.036506899271e-1 1.782798090678e-1 5.007158663217e-1 4.573604492256e-2 3.329330857888e-2 3.429368302526e-3 3.257568468435e-2 4.867227687929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994419455749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799577582904e-1 5.176910866653e-1 4.495099540186e-1 7.553491513691e-1 4.438319514424e-1 5.056528429283e-1 1.767379107475e-1 5.014225322895e-1 4.812058373228e-2 3.368830766142e-2 2.738170226336e-3 3.320389100513e-2 4.651531537287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994216048385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837009190696e-1 5.159449608931e-1 4.501880138468e-1 7.610170683737e-1 4.461740666905e-1 4.974309094002e-1 1.724534638948e-1 5.061209735950e-1 4.653060544644e-2 3.209691790377e-2 2.355485262295e-3 3.256379141334e-2 4.763887259494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995478383562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821383425258e-1 5.168423110840e-1 4.455221257937e-1 7.609075494562e-1 4.497244715646e-1 5.060219619200e-1 1.716894626401e-1 5.018338638573e-1 4.748706492538e-2 3.233693088263e-2 1.793495175604e-3 3.206266093057e-2 4.711814280585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995061393031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811579985682e-1 5.166625248070e-1 4.496209297181e-1 7.582616744594e-1 4.476125374059e-1 5.017204664224e-1 1.764736168187e-1 5.004132231231e-1 4.768140296023e-2 3.285800118332e-2 2.462231605698e-3 3.356321371784e-2 4.657357224139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018961545826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987459752875e-1 5.074541952028e-1 4.800003720798e-1 7.570815355950e-1 4.513678810848e-1 4.657775081152e-1 1.838182391411e-1 5.128109753256e-1 4.535684431501e-2 2.527479691146e-2 5.737473111935e-3 3.657539705003e-2 4.896035260626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996972765765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785642501893e-1 5.184824104880e-1 4.446048735163e-1 7.545056702782e-1 4.482952816905e-1 5.063850132591e-1 1.786449748086e-1 5.028503520101e-1 4.811776210985e-2 3.353846819575e-2 2.708425163428e-3 3.368881982121e-2 4.658646423469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995335198582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815533828708e-1 5.167940572252e-1 4.491508668585e-1 7.584641643937e-1 4.433367734250e-1 5.029325761230e-1 1.756172114722e-1 5.036099307226e-1 4.804634696049e-2 3.373038782413e-2 2.478406854486e-3 3.304709838382e-2 4.657399546777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019594253319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993141988875e-1 5.067873743068e-1 4.520307245256e-1 7.583262240721e-1 4.821680049312e-1 5.009203355536e-1 1.846683214083e-1 4.739765412361e-1 4.721806756412e-2 3.356535487781e-2 6.043874602404e-3 2.766230929802e-2 4.691292205566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993875278887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986673319937e-1 5.832390881727e-1 3.908975401327e-1 5.883365400030e-1 4.096038882651e-1 5.377983474969e-1 2.915309042657e-1 5.103873382071e-1 4.933682718750e-2 6.290872766796e-2 5.987464676975e-2 5.624911434371e-2 5.504498438128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996710266801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756927281454e-1 5.197095689056e-1 4.498458770732e-1 7.570928156328e-1 4.439269229280e-1 4.985791089041e-1 1.804505910069e-1 5.052160767333e-1 4.752066734978e-2 3.383890342300e-2 2.545257999695e-3 3.516350426102e-2 4.712824443861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008459896440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884430395516e-1 5.140980827606e-1 4.715450117572e-1 7.557167166253e-1 4.418868681206e-1 4.701455334132e-1 1.828137878765e-1 5.221237272651e-1 4.587392952255e-2 2.542551972343e-2 5.801723023574e-3 3.544691167594e-2 4.913904512490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974175780239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941013414422e-1 5.873341783692e-1 3.973649068913e-1 5.786743888945e-1 3.846879517393e-1 5.450046808218e-1 2.827193762304e-1 5.265007721171e-1 5.041327545028e-2 5.616302652958e-2 6.231049905270e-2 5.751647609531e-2 5.138490660469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036326868868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162896369545e-1 4.972710024758e-1 4.746733651171e-1 7.688851572987e-1 4.710817945044e-1 4.698798953072e-1 1.828930628821e-1 4.952386214343e-1 4.618531116337e-2 2.677413995925e-2 9.320155634039e-3 2.945771223005e-2 4.837701390684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021316831542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956527715453e-1 5.089325815720e-1 4.489877818084e-1 7.689425192625e-1 4.696034714122e-1 4.991728030914e-1 1.755470331053e-1 4.890203654316e-1 4.719947548984e-2 3.616336899508e-2 5.159233015027e-3 2.904860050327e-2 4.788682630968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006200711625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827537093156e-1 5.141260344093e-1 4.440904136770e-1 7.743674675653e-1 4.537032045840e-1 4.996200219756e-1 1.721237802208e-1 4.995088913155e-1 4.662921471994e-2 3.429563453115e-2 1.659683146063e-3 3.560115699409e-2 4.772149917032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999996148453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794753693218e-1 5.166133702522e-1 4.479384865997e-1 7.524388067566e-1 4.549924574402e-1 4.979560056819e-1 1.835366222369e-1 4.990928351705e-1 4.663395686029e-2 3.511792773912e-2 3.173669046401e-3 3.559935822908e-2 4.742728311849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992534123046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778154406195e-1 5.196737551230e-1 4.465661637863e-1 7.511165264013e-1 4.436353522544e-1 5.079956068640e-1 1.793004001072e-1 5.006137127415e-1 4.916709576220e-2 3.376764178515e-2 2.533509191598e-3 3.418802424763e-2 4.616089416179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985333444761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895887822566e-1 5.863332581845e-1 3.844895219612e-1 5.929649143090e-1 3.913477602245e-1 5.470812790621e-1 2.894772136375e-1 5.211787081083e-1 5.061720005048e-2 6.189344833003e-2 5.846053108121e-2 5.656521152154e-2 5.533561603433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981363010436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957966224478e-1 5.853503534112e-1 3.943491858326e-1 5.786503836437e-1 3.937542039624e-1 5.439902968355e-1 2.894748331867e-1 5.201183333804e-1 5.023979554362e-2 5.826873305544e-2 6.477634893127e-2 5.524864793085e-2 5.134527227404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014464549046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928853229943e-1 5.109948055149e-1 4.763761749593e-1 7.600458597564e-1 4.469783324024e-1 4.657000417213e-1 1.828532621205e-1 5.177400188455e-1 4.592661339522e-2 2.504426946996e-2 5.887642753644e-3 3.531240644083e-2 4.871979867161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996489108192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800799020050e-1 5.174102451755e-1 4.482933388286e-1 7.552061389963e-1 4.479721105584e-1 5.027783614549e-1 1.782215626264e-1 5.027036793105e-1 4.777866611216e-2 3.305008402050e-2 2.560529884922e-3 3.379239991022e-2 4.664208930808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997198527061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793074568808e-1 5.184070204543e-1 4.411463392835e-1 7.564598098733e-1 4.436817161124e-1 5.082995245666e-1 1.764357872376e-1 5.095774531861e-1 4.716681676767e-2 3.297064036140e-2 2.069302873161e-3 3.338365135322e-2 4.829300811094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010958132292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918897417942e-1 5.108466931053e-1 4.426003805271e-1 7.530301048304e-1 4.719127999486e-1 5.114719735912e-1 1.848136493834e-1 4.831906045180e-1 4.780392128512e-2 3.314803728955e-2 5.516567072192e-3 2.789015460940e-2 4.684350433719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995230125664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801809011421e-1 5.177305650386e-1 4.506465607520e-1 7.545997403318e-1 4.407715860127e-1 5.059910319705e-1 1.770107509160e-1 5.040134024791e-1 4.833365381215e-2 3.342655815365e-2 2.791524867334e-3 3.327884862229e-2 4.645500156588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994259916160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837763661431e-1 5.165820237807e-1 4.431799076857e-1 7.504793272976e-1 4.572142502544e-1 5.005247837852e-1 1.801280975935e-1 4.993502410792e-1 4.540926289932e-2 3.280523506598e-2 3.987824001346e-3 3.237398126018e-2 4.844861531411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977220571517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946368393808e-1 5.855822957412e-1 4.324075460232e-1 5.482051857361e-1 3.898251722529e-1 4.947225762389e-1 2.980586553215e-1 5.566116222075e-1 5.004891850696e-2 4.369882510956e-2 7.248742493116e-2 6.448761401301e-2 4.644789605403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017920784184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941295868215e-1 5.110119281020e-1 4.664322096913e-1 7.547618604654e-1 4.692984312524e-1 4.958548691462e-1 1.853799902552e-1 4.796138107682e-1 4.737390008260e-2 3.218475599406e-2 7.328595343169e-3 2.782852007355e-2 4.672232618828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998640510174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772853036916e-1 5.195001265702e-1 4.455243423238e-1 7.592202767505e-1 4.449164432952e-1 5.055734374165e-1 1.753094476747e-1 5.070312942801e-1 4.770157740493e-2 3.437940641974e-2 1.969765562871e-3 3.263365704303e-2 4.759543174075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001747938045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812343795556e-1 5.156630242558e-1 4.518691233649e-1 7.612067006069e-1 4.428637720860e-1 5.012895358304e-1 1.796060611025e-1 5.034382822867e-1 4.779375017905e-2 3.442643490971e-2 3.007580820363e-3 3.308172041580e-2 4.626757263140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995536686326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788795445576e-1 5.175727994586e-1 4.416795605367e-1 7.531533442880e-1 4.532732400864e-1 5.070771061372e-1 1.809192193773e-1 4.974309588860e-1 4.738169857990e-2 3.535797110167e-2 3.327728854359e-3 3.258257247134e-2 4.690094199060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019700944387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968162138505e-1 5.068053612550e-1 4.644705724104e-1 7.694047552857e-1 4.506808707055e-1 5.020672898611e-1 1.780878951095e-1 4.881127281850e-1 4.949565007158e-2 3.334129788177e-2 5.643862917437e-3 2.900912086048e-2 4.576532599292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002307671553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830004800204e-1 5.160156196098e-1 4.527408895710e-1 7.630604364528e-1 4.407643582203e-1 5.065708314039e-1 1.719978653640e-1 5.021752439659e-1 4.947357206956e-2 3.667300130813e-2 1.711886131786e-3 3.266847569075e-2 4.545501174433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997663846617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769106939959e-1 5.189895464650e-1 4.484832963383e-1 7.574239198908e-1 4.485011495290e-1 4.995634903142e-1 1.764458570975e-1 5.060904451238e-1 4.671721369152e-2 3.521647114720e-2 2.631256228212e-3 3.292703577699e-2 4.776347101856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015645009841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919885795071e-1 5.110646515049e-1 4.467551278353e-1 7.571326489234e-1 4.783227772729e-1 5.080592816485e-1 1.829719625246e-1 4.777614904023e-1 4.778227608880e-2 3.377971903212e-2 5.838209366278e-3 2.714867773783e-2 4.703960799707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998747510731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815547272880e-1 5.169564845084e-1 4.442290898299e-1 7.625473320593e-1 4.491899910192e-1 5.026999428204e-1 1.738437445308e-1 5.041074663496e-1 4.667142083401e-2 3.347909771136e-2 1.904223573511e-3 3.343496598034e-2 4.812902422587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997954232761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833700060920e-1 5.153165361571e-1 4.443745357192e-1 7.647596123900e-1 4.511753784517e-1 5.021420228755e-1 1.720173771212e-1 5.025583708737e-1 4.670607920210e-2 3.302735700999e-2 2.109283661055e-3 3.296583374702e-2 4.743183946075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998296297858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812593502206e-1 5.166926933255e-1 4.481052476654e-1 7.561101804482e-1 4.431761905838e-1 5.024446929236e-1 1.789634672462e-1 5.079215909474e-1 4.744173970696e-2 3.172108883021e-2 2.809072458238e-3 3.449539729725e-2 4.715558620491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987848985617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936430691095e-1 5.856633318478e-1 3.980291000111e-1 5.943558641303e-1 3.822300446540e-1 5.403459735406e-1 2.878352442431e-1 5.231433631588e-1 5.154826922130e-2 5.857838361258e-2 5.805560335720e-2 6.051944277004e-2 5.390129596056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974959447640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942190392155e-1 5.861635370432e-1 3.786446440161e-1 5.801161653356e-1 4.014051788898e-1 5.516225359629e-1 2.839955253675e-1 5.219539190398e-1 4.833997272959e-2 6.126319455333e-2 6.367205202897e-2 5.066880834740e-2 5.289487511052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015302634893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920775910923e-1 5.099919032137e-1 4.621696092868e-1 7.686821983729e-1 4.492731939421e-1 4.800865083870e-1 1.761277432779e-1 5.160173518760e-1 4.650221204914e-2 2.652938579385e-2 4.128684960923e-3 3.428844700937e-2 4.942780563074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996153523556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767730603251e-1 5.189392842533e-1 4.529342344497e-1 7.527198140399e-1 4.432967885482e-1 4.977035149755e-1 1.801488916787e-1 5.072555766729e-1 4.730765434941e-2 3.471755193328e-2 2.899035696436e-3 3.453796359649e-2 4.692015303720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021566611945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001701180367e-1 5.060807254795e-1 4.612962880175e-1 7.656474103642e-1 4.561702889643e-1 4.803472853040e-1 1.765380639533e-1 5.116944840431e-1 4.624576094504e-2 2.677719618528e-2 3.784794176637e-3 3.687930040857e-2 4.993489606698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015932249014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971145979988e-1 5.082473510384e-1 4.426505328864e-1 7.670395336763e-1 4.678056809015e-1 5.107256645125e-1 1.750437742718e-1 4.852425498341e-1 4.886931799187e-2 3.341044333724e-2 3.444620542454e-3 2.939659315634e-2 4.694158886609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997957423464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791234748132e-1 5.175475548937e-1 4.501292437539e-1 7.616846220237e-1 4.397275329141e-1 5.049680455895e-1 1.759465754459e-1 5.047952986624e-1 4.848886867081e-2 3.432926593976e-2 2.146293936185e-3 3.290270680774e-2 4.616794001306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997972832730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791177646552e-1 5.177457855950e-1 4.405781263285e-1 7.630279682451e-1 4.477460431175e-1 5.054073479829e-1 1.723559702926e-1 5.081083549677e-1 4.682853516735e-2 3.459693032917e-2 1.690702447975e-3 3.266195781880e-2 4.810734578179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985850375458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864040008580e-1 5.862973887807e-1 4.036931532037e-1 5.893934866366e-1 3.835223980447e-1 5.336342587548e-1 2.979921537808e-1 5.199225538724e-1 5.199547582574e-2 5.928369049305e-2 5.869127921827e-2 6.075930109566e-2 5.426123489313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014361624302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970280781309e-1 5.075115556688e-1 4.513181382155e-1 7.555376318089e-1 4.673401660117e-1 5.025731417902e-1 1.835797369015e-1 4.868297658827e-1 4.747550446713e-2 3.294009802681e-2 5.130949371996e-3 2.956173474463e-2 4.753512328111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992552359755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773216143529e-1 5.195202499029e-1 4.419519044409e-1 7.537775200499e-1 4.448335973450e-1 5.084615944863e-1 1.781390832438e-1 5.053193142689e-1 4.801801027849e-2 3.323764937116e-2 2.579947742999e-3 3.265509842535e-2 4.673677584612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992884493236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767704165556e-1 5.186253128224e-1 4.512283521244e-1 7.530187998691e-1 4.357537117524e-1 5.009400183508e-1 1.808093438605e-1 5.124788267724e-1 4.781196341764e-2 3.227141012848e-2 2.827951475666e-3 3.354512726283e-2 4.680325884390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017424178625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967993109067e-1 5.079022398778e-1 4.465157739032e-1 7.512107166441e-1 4.821302676174e-1 5.069351899727e-1 1.901032395264e-1 4.744305608363e-1 4.709913316771e-2 3.372627133315e-2 7.316468018185e-3 2.641005169782e-2 4.684495512383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977108332604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894517683328e-1 5.866308308403e-1 3.825880258741e-1 5.665022671411e-1 4.127440487002e-1 5.479438109009e-1 2.986286120311e-1 5.133085791422e-1 4.809578362171e-2 6.173618673782e-2 6.724588949679e-2 5.067512711723e-2 5.155740266768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015256605771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935110583927e-1 5.099363791331e-1 4.637365094626e-1 7.610924255929e-1 4.453245489991e-1 4.812721379861e-1 1.788557094521e-1 5.193676001621e-1 4.660758869803e-2 2.632741209209e-2 4.724443579794e-3 3.561419042795e-2 4.888660179254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997299006556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799313883371e-1 5.181974183650e-1 4.431565043788e-1 7.561573080376e-1 4.426125525311e-1 5.066856257352e-1 1.791219183092e-1 5.050271442262e-1 4.816319910637e-2 3.325297993908e-2 2.842403251375e-3 3.503061736613e-2 4.711994697346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994218636831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791474724264e-1 5.183561948210e-1 4.452899330247e-1 7.601526844626e-1 4.484525032721e-1 5.060510066425e-1 1.725901127842e-1 5.029348072998e-1 4.742706851636e-2 3.228065632893e-2 1.968707600009e-3 3.247307370148e-2 4.709441595142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999527379489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823022104228e-1 5.163287759927e-1 4.506920049967e-1 7.566925279967e-1 4.477660610550e-1 4.984201203230e-1 1.796779298901e-1 5.042073378109e-1 4.658223549566e-2 3.235682629383e-2 3.219516645127e-3 3.352851559535e-2 4.775331697165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999247538288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832770038506e-1 5.153355238021e-1 4.547462128173e-1 7.547245162455e-1 4.438871611508e-1 4.944143946562e-1 1.805508284499e-1 5.069732977948e-1 4.716850789858e-2 3.219938526929e-2 3.888412582004e-3 3.501572923612e-2 4.706656453455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017990951801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988591877236e-1 5.061857881355e-1 4.888256495562e-1 7.454270446014e-1 4.500225644377e-1 4.554814135017e-1 1.950780468687e-1 5.167725390633e-1 4.481764089183e-2 2.439055690274e-2 8.103409423541e-3 3.617594888589e-2 4.785116180891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992354963393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804664284012e-1 5.178802993481e-1 4.413438532813e-1 7.505777478237e-1 4.490790520296e-1 5.027854598939e-1 1.790450967447e-1 5.064080391319e-1 4.592267120960e-2 3.261430946277e-2 2.904929453858e-3 3.429622161382e-2 4.903085499899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995792418387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813703611827e-1 5.172882544967e-1 4.495733381877e-1 7.613961492495e-1 4.448526896441e-1 5.027805452074e-1 1.718281907830e-1 5.050874545844e-1 4.765179353627e-2 3.201092225165e-2 2.142838250434e-3 3.287697533322e-2 4.693290568004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997680798713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824281554905e-1 5.155934778087e-1 4.542125251880e-1 7.564575110472e-1 4.483952818004e-1 4.971543196167e-1 1.793886834949e-1 5.006779273079e-1 4.751249318686e-2 3.161102491153e-2 3.699010331191e-3 3.432505356502e-2 4.622533496419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997267472562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830264905659e-1 5.159527297349e-1 4.482314893984e-1 7.565967432985e-1 4.472827252886e-1 4.999307419784e-1 1.785225314907e-1 5.057136341391e-1 4.683641943338e-2 3.104635577388e-2 3.653295449357e-3 3.324004521807e-2 4.723427079323e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997630002481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214161335772e0 4.009772830094e-1 1.175123559099e0 1.139467721683e0 1.873583330369e0 1.410382266415e-1 7.572318158152e-2 -7.012605143270e-2 5.240297216793e-3 1.669092341026e-2 1.256707922770e-2 9.573594533781e-3 3.609521370163e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993625141391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216593314143e0 3.992685000125e-1 1.693345928786e0 1.131411551188e0 1.355726108997e0 -1.436701701029e-2 7.438085844256e-2 8.974863242367e-2 4.066022653519e-3 1.121511053705e-2 1.261759754864e-2 1.473326525838e-2 4.885268410158e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980754834091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196738744253e0 4.110252288302e-1 1.696018743614e0 1.128706689778e0 1.338575135302e0 -1.125312846329e-2 7.611109828065e-2 9.706442243663e-2 3.898322696018e-3 1.141003908410e-2 1.285172957433e-2 1.503282115014e-2 4.574987555333e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991916520179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206267444625e0 4.052812385040e-1 1.163482351451e0 1.142407698099e0 1.872557846638e0 1.451758990708e-1 7.689733816031e-2 -6.802824361854e-2 5.074778473174e-3 1.723853125945e-2 1.240161465214e-2 9.761089242045e-3 3.398933622902e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995069638487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225176557854e0 3.951191979692e-1 1.694735914556e0 1.137920220310e0 1.346121583978e0 -1.450263459578e-2 7.488092141011e-2 8.854740714285e-2 4.007540480355e-3 1.107962135617e-2 1.253998089981e-2 1.468747428924e-2 4.755852837477e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987607644512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206317925306e0 4.049439309039e-1 1.689784054410e0 1.128797358174e0 1.348688668357e0 -1.052445842661e-2 7.646754307513e-2 9.510211485073e-2 4.210667209778e-3 1.126614315533e-2 1.290703990684e-2 1.479204217311e-2 4.854615417316e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996731908160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230198145245e0 3.928949344816e-1 1.171585835135e0 1.143630944354e0 1.866786044737e0 1.388389364668e-1 7.344370821376e-2 -6.745951342596e-2 5.071825565444e-3 1.618420808868e-2 1.268002332098e-2 9.052257399673e-3 3.824558578037e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992503190772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217232781145e0 4.013778148036e-1 1.661621396718e0 1.125145845640e0 1.389999993134e0 -5.478908081450e-3 7.620710715526e-2 7.852053887846e-2 3.768487900641e-3 1.143567602018e-2 1.247573349139e-2 1.541153113397e-2 4.785192832079e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947094262082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.152939385166e0 4.348110773596e-1 1.112899075936e0 1.115385882470e0 1.838191222933e0 1.950704391508e-1 8.853328402817e-2 -4.287884885962e-2 5.397903760022e-3 1.750799530053e-2 1.537181121382e-2 9.578246678610e-3 4.286786945294e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983877070007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203639289010e0 4.081917543921e-1 1.668999556980e0 1.126789902538e0 1.364246522428e0 -4.792945350401e-3 7.958305104056e-2 8.880149351633e-2 3.983976030949e-3 1.143955043973e-2 1.250192549204e-2 1.556856703330e-2 4.924426456369e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982733024376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207253938324e0 4.062094437734e-1 1.678366861007e0 1.119633179986e0 1.371050950918e0 -7.903576985812e-3 7.655619097275e-2 8.422923961032e-2 3.803562366776e-3 1.140200283758e-2 1.251075357713e-2 1.509999851499e-2 4.520479475091e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981270479295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199689009450e0 4.094111632138e-1 1.708371382877e0 1.115370201403e0 1.332597921855e0 -1.274073686240e-2 7.815474907547e-2 1.019824164676e-1 4.115813051259e-3 1.124725620520e-2 1.312758584819e-2 1.507522156937e-2 4.868495143158e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969701571530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186712792970e0 4.177167339965e-1 1.674619728510e0 1.117899206859e0 1.344809379328e0 -3.203551640963e-3 7.983501872768e-2 1.026823029804e-1 4.059729517521e-3 1.161014015342e-2 1.307734749251e-2 1.520408676364e-2 4.678655872030e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965620034015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176449509362e0 4.225960291512e-1 1.677423664990e0 1.113112422504e0 1.337782850620e0 -4.032356132412e-4 8.083177619728e-2 1.086943285958e-1 4.054199640797e-3 1.151499188086e-2 1.367058042413e-2 1.514446020301e-2 4.748456057946e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004048386492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237091745838e0 3.888131761572e-1 1.692965053020e0 1.150551035210e0 1.357367917797e0 -1.768913336742e-2 7.016503669002e-2 7.856321543783e-2 3.928575422165e-3 1.095458939301e-2 1.212701538084e-2 1.437831854822e-2 4.831840964368e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979149614896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201340572347e0 4.083107104144e-1 1.155391873973e0 1.126985330585e0 1.853052552149e0 1.597076941119e-1 8.026687165939e-2 -5.498755794660e-2 5.311180226694e-3 1.683509269000e-2 1.359715368801e-2 9.207915329182e-3 4.130225670024e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984764590118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209546647685e0 4.039142996768e-1 1.170288010025e0 1.130370442088e0 1.854575344791e0 1.528230077433e-1 7.606860316958e-2 -6.102409431270e-2 5.261264567653e-3 1.645547963843e-2 1.327698622682e-2 9.229491456436e-3 3.979107361801e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964896645985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174977786589e0 4.229428714180e-1 1.668219173804e0 1.127057185278e0 1.329091397975e0 2.785733100446e-3 8.048690750307e-2 1.098771524573e-1 4.262379494939e-3 1.159742011671e-2 1.363085548492e-2 1.511637127522e-2 4.851411488179e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.103684822440e-2" y3="-1.232571598078e-2" z3="2.610670531383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190278765496e0" y3="6.959374850392e-1" z3="-1.012651883904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152315064472e0" y3="2.142302318307e0" z3="-3.540082266351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.343756555536e-2" y3="2.892521314117e0" z3="4.941152879188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516309108723e0" y3="-2.287929648524e-3" z3="6.498052625487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269784929644e0" y3="6.819005633103e-1" z3="-2.334726431858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277812181263e0" y3="2.195328769839e0" z3="-1.603722129535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518338051038e0" y3="2.870753779586e0" z3="1.489706796870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952482594072e0" y3="1.779320566516e-2" z3="3.337671674793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711142151009e0" y3="7.220341099881e-1" z3="-1.779721603706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688537463167e0" y3="2.145223079916e0" z3="-2.434039324077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908546221501e0" y3="2.893268925209e0" z3="-2.304292228823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378770558740e0" y3="-1.503019162167e-2" z3="-4.999744437307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182546177197e0" y3="6.890139448225e-1" z3="-1.289708520568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213995212669e0" y3="2.141812881245e0" z3="-3.609690197597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401809359191e0" y3="2.872518971675e0" z3="4.103460032021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882240895791e0" y3="-1.698630102507e-2" z3="1.065109143439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649700980845e0" y3="6.859630552034e-1" z3="-2.270940719300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660852365967e0" y3="2.187854408045e0" z3="-7.952500999550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865366897110e0" y3="2.853352672942e0" z3="3.800437587106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230253253609e1" y3="-1.071530675398e-2" z3="2.259969821538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106650181180e1" y3="7.012530824690e-1" z3="2.302811125060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106551965378e1" y3="2.138820759400e0" z3="3.676240793079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227631195319e1" y3="2.862334707646e0" z3="4.028694697753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471841077088e1" y3="1.639515470538e-2" z3="-4.293634804472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351631384795e1" y3="6.937542652876e-1" z3="1.118720368393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347088419084e1" y3="2.149821400039e0" z3="-5.209248037657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474107440996e1" y3="2.903803416078e0" z3="-1.422862147129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724206582526e1" y3="-2.845630962711e-2" z3="-3.513365849275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593590434648e1" y3="7.386397025270e-1" z3="-4.121851182926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599243449159e1" y3="2.169822738832e0" z3="-1.599331230455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719251109472e1" y3="2.837531037316e0" z3="-8.519020337186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969381734802e1" y3="2.527033234609e-2" z3="-3.423159371991e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846718921839e1" y3="7.409687666026e-1" z3="-1.586721080392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842628695582e1" y3="2.117944003182e0" z3="-1.694539091160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966070949338e1" y3="2.881889805666e0" z3="-3.020212373887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462042638340e-2" y3="4.244625688196e0" z3="3.286415337352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235307201263e0" y3="4.957363796296e0" z3="3.497014340490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231340531475e0" y3="6.383735183817e0" z3="5.169228729947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.676389152533e-4" y3="7.092665223659e0" z3="5.672324719251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497750862654e0" y3="4.272431998225e0" z3="3.760918395832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256240792909e0" y3="4.975621849505e0" z3="4.723779033962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244304006087e0" y3="6.374396627034e0" z3="5.491274660958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478101035788e0" y3="7.110121725489e0" z3="4.204272616287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936118526929e0" y3="4.286061951642e0" z3="1.847548663321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722727587149e0" y3="4.977217064304e0" z3="3.846153262085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732073065881e0" y3="6.400598859378e0" z3="3.496901929184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926248782250e0" y3="7.068867382083e0" z3="8.686989319463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388271176932e0" y3="4.237385561819e0" z3="2.557227870122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152573493558e0" y3="4.960503958322e0" z3="2.341293518760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164547990857e0" y3="6.381463953328e0" z3="1.699089981931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390396689820e0" y3="7.049384037416e0" z3="8.418454269180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844098495213e0" y3="4.254846298868e0" z3="5.525121231364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613196004108e0" y3="4.954150019229e0" z3="4.399596337911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609023102400e0" y3="6.360074336602e0" z3="3.155576876682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849123322353e0" y3="7.051976115980e0" z3="2.853832892188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229622742916e1" y3="4.257457692771e0" z3="5.411878370628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107191571481e1" y3="4.971382988285e0" z3="6.330511395915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105545335209e1" y3="6.392043409978e0" z3="5.055310634166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230411080315e1" y3="7.118483614621e0" z3="4.197440058697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475398521617e1" y3="4.306465902712e0" z3="2.490849308220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354490518012e1" y3="4.984612880307e0" z3="4.662966255643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354216320855e1" y3="6.397993836210e0" z3="4.978499817064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477170954161e1" y3="7.099024329069e0" z3="3.712103967816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722024700700e1" y3="4.269753434044e0" z3="5.725687058983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598565751303e1" y3="4.988351023954e0" z3="1.943141715674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597744696648e1" y3="6.388833482889e0" z3="2.500823504658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718706883150e1" y3="7.129632761291e0" z3="-5.692177711322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967866931669e1" y3="4.274007893254e0" z3="1.278067423877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843662886546e1" y3="4.939049287208e0" z3="1.412374107771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848454078822e1" y3="6.384868611610e0" z3="-1.740898080789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968752617560e1" y3="7.108518487741e0" z3="3.601470743933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.590595584761e-2" y3="8.491603451990e0" z3="4.127720273877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225617447025e0" y3="9.223332799930e0" z3="3.826598172566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227605795263e0" y3="1.065707781168e1" z3="2.548749444491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.172647723523e-2" y3="1.137801577739e1" z3="5.098703536271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454434353293e0" y3="8.473753884828e0" z3="2.128374971978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200555468888e0" y3="9.165793959054e0" z3="2.047783111996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218165565695e0" y3="1.063805284969e1" z3="-2.065373264835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490358178458e0" y3="1.135647042185e1" z3="-1.345760617477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897546192024e0" y3="8.458262210218e0" z3="-3.613249138875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631199426379e0" y3="9.203063725508e0" z3="-2.460499334883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687193670969e0" y3="1.065277910878e1" z3="-2.509163895166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914601964936e0" y3="1.133577327970e1" z3="1.226145125129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417040600809e0" y3="8.472556197402e0" z3="-2.409722273091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156958157230e0" y3="9.233753306481e0" z3="-4.021970888039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153149276876e0" y3="1.064674027026e1" z3="-2.341655498519e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362460212318e0" y3="1.131650945293e1" z3="1.705899261689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838906303560e0" y3="8.451735168719e0" z3="-1.412833308878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621435715886e0" y3="9.221241097568e0" z3="4.341041912975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613024658905e0" y3="1.059318850453e1" z3="1.209191613696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857701725205e0" y3="1.131262692599e1" z3="1.510416713344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232404038098e1" y3="8.453044161832e0" z3="5.940734390884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111223698618e1" y3="9.192231042485e0" z3="-2.811786517987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108272201493e1" y3="1.064329224123e1" z3="-2.969997061562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228596442293e1" y3="1.134662977215e1" z3="4.221109103137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479621684584e1" y3="8.496364169463e0" z3="1.074732633333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355874389859e1" y3="9.123265787235e0" z3="-2.464026669257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353844251214e1" y3="1.069037073014e1" z3="-2.972230029908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477576902609e1" y3="1.138130959000e1" z3="-2.282924428405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721478264224e1" y3="8.561246759189e0" z3="1.905293268498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598682354459e1" y3="9.238985909827e0" z3="8.801868985481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598961004926e1" y3="1.066696435801e1" z3="1.088693741349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722564133996e1" y3="1.134167943857e1" z3="1.128292259965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966279833428e1" y3="8.514496449027e0" z3="3.840218523818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842712224135e1" y3="9.233193089432e0" z3="3.033899756560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842812188897e1" y3="1.065821191849e1" z3="2.901967213434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967248979878e1" y3="1.136585612808e1" z3="2.824387051340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.797227216085e-3" y3="1.275882522536e1" z3="-3.727964530687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204825894938e0" y3="1.350078490038e1" z3="1.164288151738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227227153869e0" y3="1.490921996774e1" z3="4.355405156916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.726407417673e-2" y3="1.564315114214e1" z3="-3.309527658462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493056541879e0" y3="1.275261842578e1" z3="5.424429105955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259313764913e0" y3="1.344910191873e1" z3="-3.005840976369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279542035941e0" y3="1.492613319875e1" z3="-3.611877056206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489502629155e0" y3="1.562721426255e1" z3="8.090981686887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911688188067e0" y3="1.274807934281e1" z3="2.971980556219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689329985174e0" y3="1.346329912121e1" z3="2.171000807317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682060167939e0" y3="1.490176500260e1" z3="2.470994020765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912560718418e0" y3="1.560121606628e1" z3="3.536626245321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372136168635e0" y3="1.273771351333e1" z3="3.369126950028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147381895805e0" y3="1.345359576692e1" z3="3.816933631401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151857186113e0" y3="1.487350744153e1" z3="3.762206417857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380143416651e0" y3="1.554930512499e1" z3="2.609395360155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847101446667e0" y3="1.272370005360e1" z3="2.392271991023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599467764144e0" y3="1.344202778188e1" z3="2.975066013692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583871592843e0" y3="1.484655248793e1" z3="2.187996361194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806488859924e0" y3="1.557284613856e1" z3="-1.550213088176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229531848084e1" y3="1.273888706947e1" z3="2.620145137826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525803435e1" y3="1.341476146615e1" z3="2.379655893010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109272956742e1" y3="1.483083402927e1" z3="-9.434503868651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233451892310e1" y3="1.556540937287e1" z3="5.077605374912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473065104975e1" y3="1.277779502731e1" z3="1.662084243914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352841297880e1" y3="1.346686934550e1" z3="2.717122039093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352325185765e1" y3="1.490290942237e1" z3="2.402265350048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477081606817e1" y3="1.563483987087e1" z3="3.111840382243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725398425856e1" y3="1.278397188414e1" z3="-8.486131037603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596458548722e1" y3="1.353230916581e1" z3="-2.248651254694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599610796627e1" y3="1.494585461232e1" z3="3.280496584185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721909293934e1" y3="1.562687192251e1" z3="3.916032769126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968356719835e1" y3="1.279001815694e1" z3="2.443352808823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847833238322e1" y3="1.351014062717e1" z3="2.223560245793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846249075651e1" y3="1.490672375914e1" z3="3.157788483314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969136657200e1" y3="1.561710625564e1" z3="2.620857833206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.428104135691e-4" y3="1.710641402269e1" z3="-1.039966628084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231378513085e0" y3="1.777330494352e1" z3="3.008313121491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217919507221e0" y3="1.918538610482e1" z3="3.232711158805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954419133763e-2" y3="1.987882223409e1" z3="2.310941805840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473140216655e0" y3="1.702918961199e1" z3="2.372975215414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267479576520e0" y3="1.777479437790e1" z3="1.670550807614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263159426919e0" y3="1.915804169400e1" z3="2.592092477768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503462523412e0" y3="1.987130654340e1" z3="2.658820889505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901142343457e0" y3="1.700468164801e1" z3="3.278246812269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703052438259e0" y3="1.773276671467e1" z3="3.655626574007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716665696500e0" y3="1.916112579418e1" z3="3.152641520196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944973778906e0" y3="1.987881593841e1" z3="2.085677012637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398233211946e0" y3="1.697651791217e1" z3="-7.688353996284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120006448422e0" y3="1.772793626417e1" z3="-4.040597409757e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162139484176e0" y3="1.917556178581e1" z3="1.652478293621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382814654351e0" y3="1.985222878039e1" z3="9.510038757262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850032807518e0" y3="1.703051843730e1" z3="2.172725813936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642891940396e0" y3="1.773240018343e1" z3="7.789868089752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629244318453e0" y3="1.913047202929e1" z3="9.434961899496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859881463287e0" y3="1.983325846029e1" z3="1.252293033572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230429392672e1" y3="1.698466695445e1" z3="-2.756608797806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106142230264e1" y3="1.771832702697e1" z3="-3.361560411381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108188350575e1" y3="1.912078162392e1" z3="8.678338421877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231286436972e1" y3="1.984824871816e1" z3="1.179108171062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479181438835e1" y3="1.703118855681e1" z3="2.274029495944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358780443710e1" y3="1.774163983477e1" z3="-1.839790157651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431380825e1" y3="1.917952265239e1" z3="4.126647576631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475542295728e1" y3="1.987754028680e1" z3="3.575355289343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722468134116e1" y3="1.704529762407e1" z3="4.409005313415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599888789831e1" y3="1.774843752022e1" z3="3.211400204030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600399638881e1" y3="1.916339783419e1" z3="1.224928124319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721516572431e1" y3="1.984238218446e1" z3="6.967267627491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968636149823e1" y3="1.705419686946e1" z3="3.597711325475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845299545883e1" y3="1.776155474212e1" z3="4.336382450492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844478392745e1" y3="1.917103621993e1" z3="2.911031541721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967161918789e1" y3="1.989217293860e1" z3="2.308250168522e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.265364491627e-1" y3="1.653841140314e1" z3="-1.461852527291e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674248985430e0" y3="1.729214718233e1" z3="-1.298791407709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303975406965e1" y3="1.733985653600e1" z3="-1.480114281962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388927378994e0" y3="1.414929639928e1" z3="-1.583993248907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042216293205e1" y3="1.511168185401e1" z3="-1.386180051990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660474127194e1" y3="1.324399524440e1" z3="-1.304970768679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147089731949e0" y3="9.754919204579e0" z3="-1.352203159697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906312799846e0" y3="8.860151572606e0" z3="-1.579866218207e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352677372353e1" y3="9.874750177589e0" z3="-1.478103932478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103221285835e0" y3="8.723838954324e0" z3="-1.548577171102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043532455390e1" y3="8.704069163236e0" z3="-1.469084187177e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788167868477e1" y3="6.776576656832e0" z3="-1.287626583141e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767699828668e0" y3="2.628222129098e0" z3="-1.572524133568e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.527156861917e0" y3="2.633979104118e0" z3="-1.530002158554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393670507811e1" y3="2.624203245085e0" z3="-1.354881110394e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284257494885e0" y3="1.478171901653e0" z3="-1.440109714056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766666467943e0" y3="1.528396270768e0" z3="-1.398019777061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657402680452e1" y3="2.458132152249e-1" z3="-1.612360373408e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.011,-.0123,.0261;-1.1903,.6959,-.1013;-1.1523,2.1423,-.354;.0334,2.8925,.0494;2.5163,-.0023,.065;1.2698,.6819,-.2335;1.2778,2.1953,-.1604;2.5183,2.8708,.149;4.9525,.0178,.0334;3.7111,.722,-.0178;3.6885,2.1452,-.0243;4.9085,2.8933,-.2304;7.3788,-.015,-.05;6.1825,.689,-.129;6.214,2.1418,-.361;7.4018,2.8725,.041;9.8822,-.017,.1065;8.6497,.686,-.2271;8.6609,2.1879,-.0795;9.8654,2.8534,.38;12.3025,-.0107,.226;11.0665,.7013,.2303;11.0655,2.1388,.3676;12.2763,2.8623,.4029;14.7184,.0164,-.0429;13.5163,.6938,.1119;13.4709,2.1498,-.0521;14.7411,2.9038,-.1423;17.2421,-.0285,-.3513;15.9359,.7386,-.4122;15.9924,2.1698,-.1599;17.1925,2.8375,-.0852;19.6938,.0253,-.0034;18.4672,.741,-.1587;18.4263,2.1179,-.1695;19.6607,2.8819,-.302;.0146,4.2446,.3286;-1.2353,4.9574,.3497;-1.2313,6.3837,.5169;-.0006,7.0927,.5672;2.4978,4.2724,.3761;1.2562,4.9756,.4724;1.2443,6.3744,.5491;2.4781,7.1101,.4204;4.9361,4.2861,.1848;3.7227,4.9772,.3846;3.7321,6.4006,.3497;4.9262,7.0689,.0869;7.3883,4.2374,.2557;6.1526,4.9605,.2341;6.1645,6.3815,.1699;7.3904,7.0494,.0842;9.8441,4.2548,.5525;8.6132,4.9542,.44;8.609,6.3601,.3156;9.8491,7.052,.2854;12.2962,4.2575,.5412;11.0719,4.9714,.6331;11.0555,6.392,.5055;12.3041,7.1185,.4197;14.754,4.3065,.2491;13.5449,4.9846,.4663;13.5422,6.398,.4978;14.7717,7.099,.3712;17.2202,4.2698,.0573;15.9857,4.9884,.1943;15.9774,6.3888,.2501;17.1871,7.1296,-.0569;19.6787,4.274,.1278;18.4366,4.939,.1412;18.4845,6.3849,-.0174;19.6875,7.1085,.3601;-.0259,8.4916,.4128;-1.2256,9.2233,.3827;-1.2276,10.6571,.2549;-.0217,11.378,.051;2.4544,8.4738,.2128;1.2006,9.1658,.0205;1.2182,10.6381,-.2065;2.4904,11.3565,-.0135;4.8975,8.4583,-.3613;3.6312,9.2031,-.246;3.6872,10.6528,-.0251;4.9146,11.3358,.1226;7.417,8.4726,-.241;6.157,9.2338,-.4022;6.1531,10.6467,-.0023;7.3625,11.3165,.1706;9.8389,8.4517,-.1413;8.6214,9.2212,.0434;8.613,10.5932,.1209;9.8577,11.3126,.151;12.324,8.453,.0594;11.1122,9.1922,-.2812;11.0827,10.6433,-.0297;12.286,11.3466,.0422;14.7962,8.4964,.1075;13.5587,9.1233,-.2464;13.5384,10.6904,-.2972;14.7758,11.3813,-.0228;17.2148,8.5612,.1905;15.9868,9.239,.088;15.9896,10.667,.0109;17.2256,11.3417,.1128;19.6628,8.5145,.384;18.4271,9.2332,.3034;18.4281,10.6582,.2902;19.6725,11.3659,.2824;-.0068,12.7588,-.0373;-1.2048,13.5008,.1164;-1.2272,14.9092,.0436;-.0173,15.6432,-.331;2.4931,12.7526,.0542;1.2593,13.4491,-.3006;1.2795,14.9261,-.3612;2.4895,15.6272,.0809;4.9117,12.7481,.2972;3.6893,13.4633,.2171;3.6821,14.9018,.2471;4.9126,15.6012,.3537;7.3721,12.7377,.3369;6.1474,13.4536,.3817;6.1519,14.8735,.3762;7.3801,15.5493,.2609;9.8471,12.7237,.2392;8.5995,13.442,.2975;8.5839,14.8466,.2188;9.8065,15.5728,-.155;12.2953,12.7389,.262;11.0653,13.4148,.238;11.0927,14.8308,-.0943;12.3345,15.5654,.0508;14.7307,12.7778,.1662;13.5284,13.4669,.2717;13.5233,14.9029,.2402;14.7708,15.6348,.3112;17.254,12.784,-.0849;15.9646,13.5323,-.0225;15.9961,14.9459,.328;17.2191,15.6269,.3916;19.6836,12.79,.2443;18.4783,13.5101,.2224;18.4625,14.9067,.3158;19.6914,15.6171,.2621;.0002,17.1064,-.104;-1.2314,17.7733,.3008;-1.2179,19.1854,.3233;.0195,19.8788,.2311;2.4731,17.0292,.2373;1.2675,17.7748,.1671;1.2632,19.158,.2592;2.5035,19.8713,.2659;4.9011,17.0047,.3278;3.7031,17.7328,.3656;3.7167,19.1611,.3153;4.945,19.8788,.2086;7.3982,16.9765,-.0769;6.12,17.7279,-.004;6.1621,19.1756,.1652;7.3828,19.8522,.0951;9.85,17.0305,.0217;8.6429,17.7324,.0779;8.6292,19.1305,.0943;9.8599,19.8333,.1252;12.3043,16.9847,-.2757;11.0614,17.7183,-.0336;11.0819,19.1208,.0868;12.3129,19.8482,.1179;14.7918,17.0312,.2274;13.5878,17.7416,-.184;13.5443,19.1795,.0413;14.7554,19.8775,.0358;17.2247,17.0453,.4409;15.9989,17.7484,.3211;16.004,19.1634,.1225;17.2152,19.8424,.0697;19.6864,17.0542,.3598;18.453,17.7616,.4336;18.4448,19.171,.2911;19.6716,19.8922,.2308;-.1265,16.5384,-1.4619;6.6742,17.2921,-1.2988;13.0398,17.3399,-1.4801;1.3889,14.1493,-1.584;10.4222,15.1117,-1.3862;16.6047,13.244,-1.305;1.1471,9.7549,-1.3522;6.9063,8.8602,-1.5799;13.5268,9.8748,-1.4781;4.1032,8.7238,-1.5486;10.4353,8.7041,-1.4691;17.8817,6.7766,-1.2876;-1.7677,2.6282,-1.5725;5.5272,2.634,-1.53;13.9367,2.6242,-1.3549;1.2843,1.4782,-1.4401;8.7667,1.5284,-1.398;16.574,.2458,-1.6124;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="157">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.103684822440e-2" y3="-1.232571598078e-2" z3="2.610670531383e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190278765496e0" y3="6.959374850392e-1" z3="-1.012651883904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152315064472e0" y3="2.142302318307e0" z3="-3.540082266351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.343756555536e-2" y3="2.892521314117e0" z3="4.941152879188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516309108723e0" y3="-2.287929648524e-3" z3="6.498052625487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269784929644e0" y3="6.819005633103e-1" z3="-2.334726431858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277812181263e0" y3="2.195328769839e0" z3="-1.603722129535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518338051038e0" y3="2.870753779586e0" z3="1.489706796870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952482594072e0" y3="1.779320566516e-2" z3="3.337671674793e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711142151009e0" y3="7.220341099881e-1" z3="-1.779721603706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688537463167e0" y3="2.145223079916e0" z3="-2.434039324077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908546221501e0" y3="2.893268925209e0" z3="-2.304292228823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378770558740e0" y3="-1.503019162167e-2" z3="-4.999744437307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182546177197e0" y3="6.890139448225e-1" z3="-1.289708520568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213995212669e0" y3="2.141812881245e0" z3="-3.609690197597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401809359191e0" y3="2.872518971675e0" z3="4.103460032021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882240895791e0" y3="-1.698630102507e-2" z3="1.065109143439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649700980845e0" y3="6.859630552034e-1" z3="-2.270940719300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660852365967e0" y3="2.187854408045e0" z3="-7.952500999550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865366897110e0" y3="2.853352672942e0" z3="3.800437587106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230253253609e1" y3="-1.071530675398e-2" z3="2.259969821538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106650181180e1" y3="7.012530824690e-1" z3="2.302811125060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106551965378e1" y3="2.138820759400e0" z3="3.676240793079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227631195319e1" y3="2.862334707646e0" z3="4.028694697753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471841077088e1" y3="1.639515470538e-2" z3="-4.293634804472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351631384795e1" y3="6.937542652876e-1" z3="1.118720368393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347088419084e1" y3="2.149821400039e0" z3="-5.209248037657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474107440996e1" y3="2.903803416078e0" z3="-1.422862147129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724206582526e1" y3="-2.845630962711e-2" z3="-3.513365849275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593590434648e1" y3="7.386397025270e-1" z3="-4.121851182926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599243449159e1" y3="2.169822738832e0" z3="-1.599331230455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719251109472e1" y3="2.837531037316e0" z3="-8.519020337186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969381734802e1" y3="2.527033234609e-2" z3="-3.423159371991e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846718921839e1" y3="7.409687666026e-1" z3="-1.586721080392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842628695582e1" y3="2.117944003182e0" z3="-1.694539091160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966070949338e1" y3="2.881889805666e0" z3="-3.020212373887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462042638340e-2" y3="4.244625688196e0" z3="3.286415337352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235307201263e0" y3="4.957363796296e0" z3="3.497014340490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231340531475e0" y3="6.383735183817e0" z3="5.169228729947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.676389152533e-4" y3="7.092665223659e0" z3="5.672324719251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497750862654e0" y3="4.272431998225e0" z3="3.760918395832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256240792909e0" y3="4.975621849505e0" z3="4.723779033962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244304006087e0" y3="6.374396627034e0" z3="5.491274660958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478101035788e0" y3="7.110121725489e0" z3="4.204272616287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936118526929e0" y3="4.286061951642e0" z3="1.847548663321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722727587149e0" y3="4.977217064304e0" z3="3.846153262085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732073065881e0" y3="6.400598859378e0" z3="3.496901929184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926248782250e0" y3="7.068867382083e0" z3="8.686989319463e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388271176932e0" y3="4.237385561819e0" z3="2.557227870122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152573493558e0" y3="4.960503958322e0" z3="2.341293518760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164547990857e0" y3="6.381463953328e0" z3="1.699089981931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390396689820e0" y3="7.049384037416e0" z3="8.418454269180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844098495213e0" y3="4.254846298868e0" z3="5.525121231364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613196004108e0" y3="4.954150019229e0" z3="4.399596337911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609023102400e0" y3="6.360074336602e0" z3="3.155576876682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849123322353e0" y3="7.051976115980e0" z3="2.853832892188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229622742916e1" y3="4.257457692771e0" z3="5.411878370628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107191571481e1" y3="4.971382988285e0" z3="6.330511395915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105545335209e1" y3="6.392043409978e0" z3="5.055310634166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230411080315e1" y3="7.118483614621e0" z3="4.197440058697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475398521617e1" y3="4.306465902712e0" z3="2.490849308220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354490518012e1" y3="4.984612880307e0" z3="4.662966255643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354216320855e1" y3="6.397993836210e0" z3="4.978499817064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477170954161e1" y3="7.099024329069e0" z3="3.712103967816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722024700700e1" y3="4.269753434044e0" z3="5.725687058983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598565751303e1" y3="4.988351023954e0" z3="1.943141715674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597744696648e1" y3="6.388833482889e0" z3="2.500823504658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718706883150e1" y3="7.129632761291e0" z3="-5.692177711322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967866931669e1" y3="4.274007893254e0" z3="1.278067423877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843662886546e1" y3="4.939049287208e0" z3="1.412374107771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848454078822e1" y3="6.384868611610e0" z3="-1.740898080789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968752617560e1" y3="7.108518487741e0" z3="3.601470743933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.590595584761e-2" y3="8.491603451990e0" z3="4.127720273877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225617447025e0" y3="9.223332799930e0" z3="3.826598172566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227605795263e0" y3="1.065707781168e1" z3="2.548749444491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.172647723523e-2" y3="1.137801577739e1" z3="5.098703536271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454434353293e0" y3="8.473753884828e0" z3="2.128374971978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200555468888e0" y3="9.165793959054e0" z3="2.047783111996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218165565695e0" y3="1.063805284969e1" z3="-2.065373264835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490358178458e0" y3="1.135647042185e1" z3="-1.345760617477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897546192024e0" y3="8.458262210218e0" z3="-3.613249138875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631199426379e0" y3="9.203063725508e0" z3="-2.460499334883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687193670969e0" y3="1.065277910878e1" z3="-2.509163895166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914601964936e0" y3="1.133577327970e1" z3="1.226145125129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417040600809e0" y3="8.472556197402e0" z3="-2.409722273091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156958157230e0" y3="9.233753306481e0" z3="-4.021970888039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153149276876e0" y3="1.064674027026e1" z3="-2.341655498519e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362460212318e0" y3="1.131650945293e1" z3="1.705899261689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838906303560e0" y3="8.451735168719e0" z3="-1.412833308878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621435715886e0" y3="9.221241097568e0" z3="4.341041912975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613024658905e0" y3="1.059318850453e1" z3="1.209191613696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857701725205e0" y3="1.131262692599e1" z3="1.510416713344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232404038098e1" y3="8.453044161832e0" z3="5.940734390884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111223698618e1" y3="9.192231042485e0" z3="-2.811786517987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108272201493e1" y3="1.064329224123e1" z3="-2.969997061562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228596442293e1" y3="1.134662977215e1" z3="4.221109103137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479621684584e1" y3="8.496364169463e0" z3="1.074732633333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355874389859e1" y3="9.123265787235e0" z3="-2.464026669257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353844251214e1" y3="1.069037073014e1" z3="-2.972230029908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477576902609e1" y3="1.138130959000e1" z3="-2.282924428405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721478264224e1" y3="8.561246759189e0" z3="1.905293268498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598682354459e1" y3="9.238985909827e0" z3="8.801868985481e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598961004926e1" y3="1.066696435801e1" z3="1.088693741349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722564133996e1" y3="1.134167943857e1" z3="1.128292259965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966279833428e1" y3="8.514496449027e0" z3="3.840218523818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842712224135e1" y3="9.233193089432e0" z3="3.033899756560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842812188897e1" y3="1.065821191849e1" z3="2.901967213434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967248979878e1" y3="1.136585612808e1" z3="2.824387051340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.797227216085e-3" y3="1.275882522536e1" z3="-3.727964530687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204825894938e0" y3="1.350078490038e1" z3="1.164288151738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227227153869e0" y3="1.490921996774e1" z3="4.355405156916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.726407417673e-2" y3="1.564315114214e1" z3="-3.309527658462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493056541879e0" y3="1.275261842578e1" z3="5.424429105955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259313764913e0" y3="1.344910191873e1" z3="-3.005840976369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279542035941e0" y3="1.492613319875e1" z3="-3.611877056206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489502629155e0" y3="1.562721426255e1" z3="8.090981686887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911688188067e0" y3="1.274807934281e1" z3="2.971980556219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689329985174e0" y3="1.346329912121e1" z3="2.171000807317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682060167939e0" y3="1.490176500260e1" z3="2.470994020765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912560718418e0" y3="1.560121606628e1" z3="3.536626245321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372136168635e0" y3="1.273771351333e1" z3="3.369126950028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147381895805e0" y3="1.345359576692e1" z3="3.816933631401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151857186113e0" y3="1.487350744153e1" z3="3.762206417857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380143416651e0" y3="1.554930512499e1" z3="2.609395360155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847101446667e0" y3="1.272370005360e1" z3="2.392271991023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599467764144e0" y3="1.344202778188e1" z3="2.975066013692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583871592843e0" y3="1.484655248793e1" z3="2.187996361194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806488859924e0" y3="1.557284613856e1" z3="-1.550213088176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229531848084e1" y3="1.273888706947e1" z3="2.620145137826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525803435e1" y3="1.341476146615e1" z3="2.379655893010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109272956742e1" y3="1.483083402927e1" z3="-9.434503868651e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233451892310e1" y3="1.556540937287e1" z3="5.077605374912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473065104975e1" y3="1.277779502731e1" z3="1.662084243914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352841297880e1" y3="1.346686934550e1" z3="2.717122039093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352325185765e1" y3="1.490290942237e1" z3="2.402265350048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477081606817e1" y3="1.563483987087e1" z3="3.111840382243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725398425856e1" y3="1.278397188414e1" z3="-8.486131037603e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596458548722e1" y3="1.353230916581e1" z3="-2.248651254694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599610796627e1" y3="1.494585461232e1" z3="3.280496584185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721909293934e1" y3="1.562687192251e1" z3="3.916032769126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968356719835e1" y3="1.279001815694e1" z3="2.443352808823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847833238322e1" y3="1.351014062717e1" z3="2.223560245793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846249075651e1" y3="1.490672375914e1" z3="3.157788483314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969136657200e1" y3="1.561710625564e1" z3="2.620857833206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.428104135691e-4" y3="1.710641402269e1" z3="-1.039966628084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231378513085e0" y3="1.777330494352e1" z3="3.008313121491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217919507221e0" y3="1.918538610482e1" z3="3.232711158805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954419133763e-2" y3="1.987882223409e1" z3="2.310941805840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473140216655e0" y3="1.702918961199e1" z3="2.372975215414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267479576520e0" y3="1.777479437790e1" z3="1.670550807614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263159426919e0" y3="1.915804169400e1" z3="2.592092477768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503462523412e0" y3="1.987130654340e1" z3="2.658820889505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901142343457e0" y3="1.700468164801e1" z3="3.278246812269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703052438259e0" y3="1.773276671467e1" z3="3.655626574007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716665696500e0" y3="1.916112579418e1" z3="3.152641520196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944973778906e0" y3="1.987881593841e1" z3="2.085677012637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398233211946e0" y3="1.697651791217e1" z3="-7.688353996284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120006448422e0" y3="1.772793626417e1" z3="-4.040597409757e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162139484176e0" y3="1.917556178581e1" z3="1.652478293621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382814654351e0" y3="1.985222878039e1" z3="9.510038757262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850032807518e0" y3="1.703051843730e1" z3="2.172725813936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642891940396e0" y3="1.773240018343e1" z3="7.789868089752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629244318453e0" y3="1.913047202929e1" z3="9.434961899496e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859881463287e0" y3="1.983325846029e1" z3="1.252293033572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230429392672e1" y3="1.698466695445e1" z3="-2.756608797806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106142230264e1" y3="1.771832702697e1" z3="-3.361560411381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108188350575e1" y3="1.912078162392e1" z3="8.678338421877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231286436972e1" y3="1.984824871816e1" z3="1.179108171062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479181438835e1" y3="1.703118855681e1" z3="2.274029495944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358780443710e1" y3="1.774163983477e1" z3="-1.839790157651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431380825e1" y3="1.917952265239e1" z3="4.126647576631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475542295728e1" y3="1.987754028680e1" z3="3.575355289343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722468134116e1" y3="1.704529762407e1" z3="4.409005313415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599888789831e1" y3="1.774843752022e1" z3="3.211400204030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600399638881e1" y3="1.916339783419e1" z3="1.224928124319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721516572431e1" y3="1.984238218446e1" z3="6.967267627491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968636149823e1" y3="1.705419686946e1" z3="3.597711325475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845299545883e1" y3="1.776155474212e1" z3="4.336382450492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844478392745e1" y3="1.917103621993e1" z3="2.911031541721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967161918789e1" y3="1.989217293860e1" z3="2.308250168522e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.265364491627e-1" y3="1.653841140314e1" z3="-1.461852527291e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674248985430e0" y3="1.729214718233e1" z3="-1.298791407709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303975406965e1" y3="1.733985653600e1" z3="-1.480114281962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388927378994e0" y3="1.414929639928e1" z3="-1.583993248907e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042216293205e1" y3="1.511168185401e1" z3="-1.386180051990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660474127194e1" y3="1.324399524440e1" z3="-1.304970768679e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147089731949e0" y3="9.754919204579e0" z3="-1.352203159697e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906312799846e0" y3="8.860151572606e0" z3="-1.579866218207e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352677372353e1" y3="9.874750177589e0" z3="-1.478103932478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103221285835e0" y3="8.723838954324e0" z3="-1.548577171102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043532455390e1" y3="8.704069163236e0" z3="-1.469084187177e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788167868477e1" y3="6.776576656832e0" z3="-1.287626583141e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767699828668e0" y3="2.628222129098e0" z3="-1.572524133568e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.527156861917e0" y3="2.633979104118e0" z3="-1.530002158554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393670507811e1" y3="2.624203245085e0" z3="-1.354881110394e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284257494885e0" y3="1.478171901653e0" z3="-1.440109714056e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766666467943e0" y3="1.528396270768e0" z3="-1.398019777061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657402680452e1" y3="2.458132152249e-1" z3="-1.612360373408e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.011,-.0123,.0261;-1.1903,.6959,-.1013;-1.1523,2.1423,-.354;.0334,2.8925,.0494;2.5163,-.0023,.065;1.2698,.6819,-.2335;1.2778,2.1953,-.1604;2.5183,2.8708,.149;4.9525,.0178,.0334;3.7111,.722,-.0178;3.6885,2.1452,-.0243;4.9085,2.8933,-.2304;7.3788,-.015,-.05;6.1825,.689,-.129;6.214,2.1418,-.361;7.4018,2.8725,.041;9.8822,-.017,.1065;8.6497,.686,-.2271;8.6609,2.1879,-.0795;9.8654,2.8534,.38;12.3025,-.0107,.226;11.0665,.7013,.2303;11.0655,2.1388,.3676;12.2763,2.8623,.4029;14.7184,.0164,-.0429;13.5163,.6938,.1119;13.4709,2.1498,-.0521;14.7411,2.9038,-.1423;17.2421,-.0285,-.3513;15.9359,.7386,-.4122;15.9924,2.1698,-.1599;17.1925,2.8375,-.0852;19.6938,.0253,-.0034;18.4672,.741,-.1587;18.4263,2.1179,-.1695;19.6607,2.8819,-.302;.0146,4.2446,.3286;-1.2353,4.9574,.3497;-1.2313,6.3837,.5169;-.0006,7.0927,.5672;2.4978,4.2724,.3761;1.2562,4.9756,.4724;1.2443,6.3744,.5491;2.4781,7.1101,.4204;4.9361,4.2861,.1848;3.7227,4.9772,.3846;3.7321,6.4006,.3497;4.9262,7.0689,.0869;7.3883,4.2374,.2557;6.1526,4.9605,.2341;6.1645,6.3815,.1699;7.3904,7.0494,.0842;9.8441,4.2548,.5525;8.6132,4.9542,.44;8.609,6.3601,.3156;9.8491,7.052,.2854;12.2962,4.2575,.5412;11.0719,4.9714,.6331;11.0555,6.392,.5055;12.3041,7.1185,.4197;14.754,4.3065,.2491;13.5449,4.9846,.4663;13.5422,6.398,.4978;14.7717,7.099,.3712;17.2202,4.2698,.0573;15.9857,4.9884,.1943;15.9774,6.3888,.2501;17.1871,7.1296,-.0569;19.6787,4.274,.1278;18.4366,4.939,.1412;18.4845,6.3849,-.0174;19.6875,7.1085,.3601;-.0259,8.4916,.4128;-1.2256,9.2233,.3827;-1.2276,10.6571,.2549;-.0217,11.378,.051;2.4544,8.4738,.2128;1.2006,9.1658,.0205;1.2182,10.6381,-.2065;2.4904,11.3565,-.0135;4.8975,8.4583,-.3613;3.6312,9.2031,-.246;3.6872,10.6528,-.0251;4.9146,11.3358,.1226;7.417,8.4726,-.241;6.157,9.2338,-.4022;6.1531,10.6467,-.0023;7.3625,11.3165,.1706;9.8389,8.4517,-.1413;8.6214,9.2212,.0434;8.613,10.5932,.1209;9.8577,11.3126,.151;12.324,8.453,.0594;11.1122,9.1922,-.2812;11.0827,10.6433,-.0297;12.286,11.3466,.0422;14.7962,8.4964,.1075;13.5587,9.1233,-.2464;13.5384,10.6904,-.2972;14.7758,11.3813,-.0228;17.2148,8.5612,.1905;15.9868,9.239,.088;15.9896,10.667,.0109;17.2256,11.3417,.1128;19.6628,8.5145,.384;18.4271,9.2332,.3034;18.4281,10.6582,.2902;19.6725,11.3659,.2824;-.0068,12.7588,-.0373;-1.2048,13.5008,.1164;-1.2272,14.9092,.0436;-.0173,15.6432,-.331;2.4931,12.7526,.0542;1.2593,13.4491,-.3006;1.2795,14.9261,-.3612;2.4895,15.6272,.0809;4.9117,12.7481,.2972;3.6893,13.4633,.2171;3.6821,14.9018,.2471;4.9126,15.6012,.3537;7.3721,12.7377,.3369;6.1474,13.4536,.3817;6.1519,14.8735,.3762;7.3801,15.5493,.2609;9.8471,12.7237,.2392;8.5995,13.442,.2975;8.5839,14.8466,.2188;9.8065,15.5728,-.155;12.2953,12.7389,.262;11.0653,13.4148,.238;11.0927,14.8308,-.0943;12.3345,15.5654,.0508;14.7307,12.7778,.1662;13.5284,13.4669,.2717;13.5233,14.9029,.2402;14.7708,15.6348,.3112;17.254,12.784,-.0849;15.9646,13.5323,-.0225;15.9961,14.9459,.328;17.2191,15.6269,.3916;19.6836,12.79,.2443;18.4783,13.5101,.2224;18.4625,14.9067,.3158;19.6914,15.6171,.2621;.0002,17.1064,-.104;-1.2314,17.7733,.3008;-1.2179,19.1854,.3233;.0195,19.8788,.2311;2.4731,17.0292,.2373;1.2675,17.7748,.1671;1.2632,19.158,.2592;2.5035,19.8713,.2659;4.9011,17.0047,.3278;3.7031,17.7328,.3656;3.7167,19.1611,.3153;4.945,19.8788,.2086;7.3982,16.9765,-.0769;6.12,17.7279,-.004;6.1621,19.1756,.1652;7.3828,19.8522,.0951;9.85,17.0305,.0217;8.6429,17.7324,.0779;8.6292,19.1305,.0943;9.8599,19.8333,.1252;12.3043,16.9847,-.2757;11.0614,17.7183,-.0336;11.0819,19.1208,.0868;12.3129,19.8482,.1179;14.7918,17.0312,.2274;13.5878,17.7416,-.184;13.5443,19.1795,.0413;14.7554,19.8775,.0358;17.2247,17.0453,.4409;15.9989,17.7484,.3211;16.004,19.1634,.1225;17.2152,19.8424,.0697;19.6864,17.0542,.3598;18.453,17.7616,.4336;18.4448,19.171,.2911;19.6716,19.8922,.2308;-.1265,16.5384,-1.4619;6.6742,17.2921,-1.2988;13.0398,17.3399,-1.4801;1.3889,14.1493,-1.584;10.4222,15.1117,-1.3862;16.6047,13.244,-1.305;1.1471,9.7549,-1.3522;6.9063,8.8602,-1.5799;13.5268,9.8748,-1.4781;4.1032,8.7238,-1.5486;10.4353,8.7041,-1.4691;17.8817,6.7766,-1.2876;-1.7677,2.6282,-1.5725;5.5272,2.634,-1.53;13.9367,2.6242,-1.3549;1.2843,1.4782,-1.4401;8.7667,1.5284,-1.398;16.574,.2458,-1.6124;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6141925</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5779335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0311315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6314221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6096696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312560</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130909</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5875834</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302464</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6134244</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6029960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6131646</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6113151</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303708</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130789</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6122416</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302820</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130524</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6125097</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302800</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130884</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6128598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302966</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.612842</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">6.708104959036e-3 -6.772526650494e-3 1.148527062758e-3 1.077858949537e-2 -9.757620813341e-3 -4.528120339101e-3 -2.423392129274e-2 2.663836253497e-2 -1.775021649183e-2 7.181381797885e-3 -1.563955670224e-3 -9.157228855132e-3 -1.324000859575e-2 2.141138781849e-2 -1.537026464700e-2 2.097784622018e-2 1.150791429848e-2 4.401618747050e-3 3.486848526798e-3 1.535403875105e-2 -3.700586578270e-3 -2.613519486202e-2 1.731013772294e-3 -5.144841151144e-3 -1.286210917574e-2 1.846476898463e-2 -1.186345605852e-2 -9.147888090898e-3 -5.477833888324e-3 -1.650608983026e-2 1.417826783046e-2 1.273469872058e-2 1.502448760015e-2 6.953214746785e-3 3.641727973641e-3 2.463400951614e-3 2.467749132689e-4 1.522145738881e-2 5.556587337419e-3 -1.886086613724e-2 9.623115175898e-3 1.537063629235e-3 -8.125697487701e-3 -9.920803699984e-3 -2.103051045473e-2 8.333193177309e-3 1.653812799814e-2 -5.737785582666e-3 -1.447528959887e-2 1.430164157347e-2 
2.102073324903e-2 2.309875853890e-2 -2.458775186988e-3 -8.153111635767e-4 2.261097339194e-2 -3.198120537913e-3 -4.321177481001e-3 -2.701425714831e-2 -4.993525384812e-3 1.150659338077e-2 1.577144433245e-2 3.045183085582e-3 -2.494863178683e-3 -1.718948590439e-2 -1.264020404086e-2 -5.537587696600e-3 3.207527338530e-2 2.528196638860e-2 -5.110530163929e-4 -1.319641797502e-2 -3.753928334109e-3 -1.806834167510e-2 7.571443774939e-3 1.723882870182e-2 -6.720287241546e-3 1.246108353192e-2 -7.709510573951e-4 -1.574041555912e-2 -4.795000143880e-2 1.945080519142e-2 9.759716052979e-4 6.717141569575e-3 1.455411233423e-2 -4.140636920384e-3 1.892952725645e-2 2.926591428155e-2 -1.971964033655e-2 -1.996892712572e-2 1.241638485413e-2 2.961125597085e-2 2.243440432575e-2 -7.132687233888e-4 1.493737516088e-2 9.955597637149e-3 2.167577289814e-3 -1.436791402457e-2 -8.919466078370e-3 1.832255859330e-2 1.135027620960e-2 3.799471370962e-5 -4.815704646207e-2 4.999915858056e-3 -2.313517646619e-2 2.535956144319e-2 -1.568802947889e-3 
-9.289148605906e-3 -3.646255899970e-2 -9.430851299654e-3 1.442442217931e-2 -8.747071142650e-3 -9.513617123432e-3 8.015878369707e-3 -1.361047690452e-2 -2.731117740499e-3 7.158639850199e-3 -6.749676406360e-3 -3.656008333854e-3 -1.302786073503e-2 -4.301259720117e-3 2.200471734623e-3 -7.799156333471e-3 2.354285834688e-3 -3.307929660231e-2 -7.561027969647e-3 -2.186965178319e-4 -1.035531996116e-2 1.101137948683e-2 5.310594766067e-3 -1.382598826764e-2 -2.655791005732e-2 7.353164178271e-3 -1.159136564058e-2 9.788893927242e-3 -2.327440650763e-2 1.128452725536e-2 -7.952249758463e-3 -2.540618373665e-3 -4.628794306750e-3 -2.367650774087e-3 4.739188601334e-3 -3.316425976498e-2 1.787845406200e-2 8.309492603043e-3 1.119253805723e-2 1.324844750550e-3 1.975764460785e-2 -1.586239037397e-3 -2.489308414355e-2 9.219387423683e-3 2.949128937342e-2 1.546792053877e-2 -3.977366177147e-3 1.759430647093e-2 1.364382697070e-4 4.156099873142e-3 -7.817788931327e-5 3.050184507941e-2 1.234969392847e-2 -1.464157541683e-2 -1.218925350315e-2 
-6.752307907224e-3 9.373729114792e-3 2.796890652745e-3 1.666751085022e-2 1.156033820881e-2 -1.309555720539e-2 -1.049827352873e-2 -1.143963408021e-2 1.486417847185e-3 -2.038865102384e-2 -5.630019013638e-3 1.390306843443e-2 -3.877014191881e-2 -9.065589281228e-3 3.855604607897e-2 1.284479079622e-2 8.293870853383e-3 7.909789342101e-3 -1.238037205682e-2 3.696948161708e-3 3.611777761923e-2 -1.628497917326e-2 -6.106710651078e-3 -3.199221302521e-2 1.728500628368e-2 1.382905673569e-2 1.397972874607e-2 2.414735079893e-2 -1.222212370395e-2 -1.024876319855e-3 -3.055467254830e-3 -1.132653769554e-3 -1.249983551479e-2 -2.039195989743e-2 -1.055299108908e-2 -1.174923984575e-2 3.397270287370e-2 -4.074365029896e-3 -1.912663576209e-2 -1.142289183580e-2 -4.132226056719e-3 2.399566900449e-3 -2.209263991340e-2 -3.604360912864e-3 -4.593348830322e-3 1.845382550106e-2 1.254492871433e-2 -2.131732954441e-3 -1.036585076611e-2 -2.939164937752e-3 -2.357461445328e-3 2.099474175538e-2 2.149941708783e-2 2.210339458895e-2 -4.530090094050e-2 
1.165118659860e-2 -3.232882600275e-2 2.330858716961e-2 -1.297826728345e-2 4.409662490025e-2 -8.485829857434e-3 -9.428729048589e-3 -1.379156863435e-2 -3.064396658293e-2 1.115721236858e-2 3.649426937144e-2 3.078791400235e-2 1.078357184403e-2 3.112217143404e-3 9.265362338931e-3 9.273275003711e-3 -8.341421947019e-4 -1.318395754770e-3 -1.421662673272e-2 1.230828704669e-2 7.009740134264e-3 -4.715192185215e-3 -2.552206579020e-2 1.569088883918e-2 -8.759971539125e-4 2.674273046209e-2 -3.688760135984e-2 -1.486733525454e-2 -9.686450938967e-3 1.259602507497e-2 -4.204620557849e-3 -1.097797805046e-2 6.911620501793e-3 -4.268770912042e-3 2.223308952973e-3 6.082736294097e-3 -2.760353764470e-2 -1.965532646040e-2 1.844884665694e-3 -5.910170400383e-3 1.314848071410e-2 1.284636830752e-2 -1.244455504191e-2 -2.588164182460e-2 5.285203185779e-3 -1.401966139928e-3 -1.027901528166e-2 -4.041919508273e-3 -2.936754298892e-3 -2.009897458701e-2 4.579632639276e-3 -1.782882640405e-2 1.748244709404e-2 -6.096595457587e-3 -3.372626785914e-3 
-1.429356079132e-3 2.001311858170e-2 -8.697527211977e-4 -9.313123261670e-3 -1.252886901850e-2 2.204332441566e-3 -4.006093214529e-3 -1.671518948732e-2 -7.780254586693e-3 -2.874151843663e-3 2.355567100280e-2 -1.455782021124e-4 1.055919685697e-2 -4.503900768054e-4 -8.331325213949e-3 1.624680383354e-3 1.826381863752e-3 -4.249719303875e-4 -2.605430331203e-2 -1.753256515230e-2 2.337977939958e-2 -5.610854697486e-3 1.789882627919e-2 2.089002088397e-2 -1.104126854700e-2 -1.000879430833e-2 1.081600958601e-2 -6.394816973351e-3 2.472408949684e-3 2.569446239776e-2 2.603563226303e-2 -3.761014915041e-2 1.930363440377e-2 -9.791455964847e-3 2.515083435619e-2 1.132610382711e-3 1.003009759932e-2 -4.732487883132e-3 1.096835394678e-2 -6.196545586550e-3 7.847899192791e-3 2.725879559781e-3 -1.823038564450e-2 2.326911061114e-2 -5.694373937201e-3 -1.209493242421e-2 2.329430843390e-3 5.314758814105e-3 2.405437785777e-2 -1.975788503156e-3 -7.241751846207e-3 7.526448938187e-4 2.248759647768e-2 2.669851632493e-3 -1.068199454040e-2 
-5.557071746983e-2 1.219940543017e-2 -2.177411859851e-2 3.354203565028e-2 9.902576240470e-3 2.577068155989e-2 -1.850875296437e-2 1.345405570674e-2 -2.349919215084e-2 -1.272739748170e-2 2.289548920756e-2 1.155086810234e-3 -1.859613092016e-2 -1.040068028074e-2 -2.433154841116e-3 -7.921300118610e-3 2.770302449981e-4 8.456192365356e-3 3.269741459776e-2 -8.770867202761e-3 1.449491016341e-3 4.439581816626e-3 1.596917804344e-2 -2.801077212949e-3 1.264124968788e-2 -9.572290656307e-3 1.717407516643e-2 2.151722899905e-2 -9.211825614456e-3 -2.009272624893e-2 7.720239904964e-3 -1.570538458128e-2 -2.621416903547e-4 8.130645590573e-4 1.458549367316e-3 8.865632460469e-3 -3.159730328869e-3 -5.776528946721e-3 -1.558698503390e-2 5.534413899948e-3 -1.332946523373e-2 -2.216953359857e-4 -6.036576822961e-3 -2.209903397190e-2 -3.224233609111e-2 1.058369106116e-2 -8.968110088489e-3 -1.536702188983e-3 -1.912557678831e-2 -3.452408607802e-3 2.127967790039e-2 1.481806940610e-2 -2.942403169038e-3 9.519030698783e-3 -3.399331407567e-2 
-3.942970402589e-3 -6.188863998734e-3 2.769669457155e-3 -2.268872314919e-3 -3.968548611180e-2 -1.270845224036e-2 -1.990220357645e-2 4.926772911687e-2 -1.595452105327e-3 -2.418786398473e-2 3.954427776852e-3 -1.552632790424e-2 -3.733164538783e-4 2.569272093617e-2 -4.798168232589e-3 2.021319540103e-2 -2.124552869779e-2 5.438612547229e-3 5.767094379953e-3 1.105249199130e-2 -3.572225484666e-3 2.192692330510e-3 -3.844148701679e-2 2.234365729492e-2 -2.493408722245e-2 5.226228467428e-3 3.756552407450e-4 -3.981545052023e-3 8.632430634928e-3 -6.302676056475e-3 1.578263933963e-2 9.930378835370e-3 -1.762960046429e-2 -5.701352520248e-3 3.890362941114e-3 2.792020075702e-2 -1.395768409598e-3 -3.653351683258e-3 -3.094721637108e-3 -1.236112692426e-2 1.090002379018e-2 -1.339344549192e-2 1.521179847748e-2 -3.811320135720e-3 3.105480486465e-2 2.162726704646e-2 6.700541404814e-3 -1.420926095716e-2 -9.361478510880e-4 7.681771719922e-3 -9.169519235051e-3 5.480215752345e-3 -6.771113383328e-3 -2.046405791677e-2 2.594200168848e-3 
6.878411311305e-3 8.282090400030e-3 1.649234255823e-2 5.400907954590e-3 -2.202014257506e-3 -1.070259017742e-2 1.659717221084e-2 -1.664246185555e-2 1.751511505340e-3 -1.455266930862e-3 3.211321651282e-3 1.148351136741e-2 8.162185258427e-4 2.208309111235e-3 2.150438006611e-2 -7.149025664002e-3 1.267734217690e-2 6.555655029690e-3 1.082175099428e-2 -3.139712790487e-2 -9.579682704140e-4 4.707200676779e-3 5.754085164461e-3 4.361864550448e-3 -1.608141610934e-3 -2.602450621561e-2 1.056601235740e-2 1.835376581175e-2 1.655091532797e-2 6.454539348651e-3 3.252390685945e-2 -1.749506927335e-2 -2.952184511775e-2 8.457563393475e-3 -5.215363329691e-3 -1.949025187771e-2 2.079298846224e-2 1.679002485060e-2 -1.277813115396e-2 -1.652525650482e-2 1.454657851527e-2 9.389379606484e-3 -1.187974049683e-2 -2.749131622226e-2 -1.095220349996e-2 -1.123855760947e-2 4.065021616646e-2 1.934005960742e-2 -2.918158046394e-2 -1.248782188487e-2 2.467416724255e-2 2.295434161110e-2 2.007927286960e-2 1.684823381489e-2 1.416878293750e-2 
-8.761186547821e-3 1.949714317540e-2 -1.190783869021e-2 1.913838742683e-3 3.177390116578e-2 -2.080194619852e-2 -1.204162470920e-2 5.012185825659e-3 -8.237987680415e-3 1.651055823120e-2 3.382398449943e-3 -3.118551551850e-3 -1.838654177108e-2 5.672024414318e-3 1.420891659592e-2 3.341566574193e-2 -7.676759153963e-3 2.355974223434e-3 -3.050028554462e-2 2.813375073978e-2 -6.150120707682e-4 2.406516141997e-2 1.069311826779e-2 -1.255025604300e-2 -2.243185105901e-2 -8.845825116108e-3 1.581399288846e-2 1.826958395548e-2 -2.176520861295e-3 -1.314324798191e-2 -9.941694339404e-3 1.632302371013e-2 6.112753107029e-3 -1.411737497575e-2 -1.267437093843e-2 2.372522202138e-2 -1.430992992104e-2 -1.618624581996e-3 -4.926470855506e-4 1.982650863229e-3 -4.953066702504e-3 -2.102180446815e-2 -1.264341552121e-2 -1.092802569743e-2 -2.362916970774e-2 6.217118849039e-3 -1.110732285585e-2 1.304131048542e-2 2.025720007837e-2 -1.947100285830e-2 -1.732460243320e-2 9.704657610379e-3 3.129974959529e-3 9.273234225286e-3 4.918928573341e-2 
-2.662821446260e-3 -1.453003946132e-2 3.103289684277e-2 -9.742435941043e-3 -1.357822696049e-2 -3.168178952457e-3 3.348844420968e-2 8.496076720158e-3 -2.060920662283e-2 -6.862795898573e-3 4.096075993575e-3 -7.854192268531e-3 -1.190942582039e-2 1.580443541823e-2 -3.853659695391e-3 1.027042187413e-2 -8.993918522821e-3 -1.250269199026e-2 -1.378443363802e-2 1.196745243324e-3 7.901206937741e-3 -1.629176469609e-2 -2.656477955584e-3 5.049346819136e-3 3.529260606190e-2 -4.168252099716e-3 -1.134380385414e-2 -2.937779752321e-2 6.685985006470e-3 1.544948915455e-2 1.950861837394e-2 -3.214980351445e-3 -3.850870452403e-3 -1.128104134060e-2 -2.771339491627e-3 -8.986292810239e-3 3.713871425469e-2 1.878654825031e-2 3.988558304023e-3 -1.644736112799e-2 9.510726612426e-3 -2.634429641932e-3 -1.348088261438e-3 9.598190630020e-3 -2.005440115291e-2 3.765547759663e-2 1.254872865804e-2 1.093942544496e-2 -2.607651004637e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.498178833844e-2 1.742488728615e-1 -5.489378802570e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.557071746983e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.604842494083e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.557071746983e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016445320117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951735785453e-1 5.087956939019e-1 4.642982052568e-1 7.523472973980e-1 4.551870130789e-1 5.014055504667e-1 1.871549684167e-1 4.882407760816e-1 4.900754566298e-2 3.194813911985e-2 6.188329259388e-3 3.108185147349e-2 4.561637145580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022253530477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023123514238e-1 5.039219483008e-1 4.681419803600e-1 7.630707281511e-1 4.576196622853e-1 4.733815709244e-1 1.831683376234e-1 5.081776019517e-1 4.628224146770e-2 2.658738810085e-2 5.621849888004e-3 3.510998833755e-2 4.885788166243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988190170659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899175369532e-1 5.858820409787e-1 3.927182641068e-1 5.780501490231e-1 4.018431130802e-1 5.360936562281e-1 3.057059822953e-1 5.093523067867e-1 4.938707472245e-2 6.441466050524e-2 6.247915446516e-2 5.643087159912e-2 5.591535991469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033823287553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157111745968e-1 4.987565101010e-1 4.699960738408e-1 7.535223010544e-1 4.938453451756e-1 4.937517887328e-1 1.944970667946e-1 4.545440942382e-1 4.802117371147e-2 2.849438232984e-2 1.240278353073e-2 2.564543869323e-2 4.463515475389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013602122185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949244339197e-1 5.089685041651e-1 4.540911275645e-1 7.585922204249e-1 4.586421808372e-1 5.032733137112e-1 1.874632470297e-1 4.869728955143e-1 4.771493055126e-2 3.089414243681e-2 6.226241509786e-3 2.932059465187e-2 4.651828986920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996640728029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996987828312e-1 5.815254796493e-1 4.007290244307e-1 5.940325737912e-1 3.972944846794e-1 4.895328246907e-1 2.929365042053e-1 5.556992035818e-1 5.672187819171e-2 5.669479652487e-2 5.968389838823e-2 6.235915458732e-2 4.973212247747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983526197526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976618111414e-1 5.840630453229e-1 3.985117487316e-1 5.822662041593e-1 3.879315132536e-1 5.003757378437e-1 2.868882958027e-1 5.637787776353e-1 5.312741220088e-2 4.944800923236e-2 6.513240214000e-2 6.436859346946e-2 4.997264659284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017091955091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910584326113e-1 5.102706618880e-1 4.585157854539e-1 7.591049149609e-1 4.609251909525e-1 4.960164354869e-1 1.915539934893e-1 4.857892960293e-1 4.762169754746e-2 3.151692525798e-2 7.176693727281e-3 3.063924258841e-2 4.690268509808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989097614299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795928836108e-1 5.179572485852e-1 4.558417920417e-1 7.507127871867e-1 4.334884096450e-1 4.970475387326e-1 1.812847809006e-1 5.106564456089e-1 4.718946881216e-2 3.079352750806e-2 3.809261176940e-3 3.409259265470e-2 4.663087783568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998495348703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763191198457e-1 5.201564809899e-1 4.430753188920e-1 7.526628873981e-1 4.526641424451e-1 5.039307723746e-1 1.797522032523e-1 5.021898317686e-1 4.661480982702e-2 3.504167829592e-2 3.356670963936e-3 3.423727187329e-2 4.849416077673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008480237560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948854928625e-1 5.100112277924e-1 4.288821914342e-1 7.451885620984e-1 4.734438894064e-1 5.157783520961e-1 1.904660572033e-1 4.838762768541e-1 4.645374031497e-2 3.485711671375e-2 6.911724632472e-3 2.864833994463e-2 4.907726620636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974114344643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920210117278e-1 5.842151663236e-1 4.061169116669e-1 5.696047042424e-1 3.842446703128e-1 5.399282014347e-1 2.986406123472e-1 5.213255782350e-1 4.937217247475e-2 5.723020846394e-2 6.821208076086e-2 5.249215598430e-2 5.071087066910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020016267707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979568518936e-1 5.064221785176e-1 4.614375208726e-1 7.689349757986e-1 4.526878774533e-1 4.997304847940e-1 1.794756503410e-1 4.915513567028e-1 4.837152130573e-2 3.198142192056e-2 4.151767591895e-3 3.044370344736e-2 4.687095706821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019352412877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998179924225e-1 5.056576518043e-1 4.667646270346e-1 7.584400871040e-1 4.609163744760e-1 4.741492298512e-1 1.841423812452e-1 5.075267613456e-1 4.528619139917e-2 2.707212251657e-2 5.254293505835e-3 3.562635037203e-2 4.869834980006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995811454077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925123375714e-1 5.828301236720e-1 3.947700834121e-1 5.937429700433e-1 4.075974589262e-1 5.331495052560e-1 3.036443605893e-1 4.988923344936e-1 5.056018071942e-2 6.308550356653e-2 5.932139159023e-2 5.855304935534e-2 5.715215488119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034480226147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139080715727e-1 4.993697144526e-1 4.669408834597e-1 7.582179602729e-1 4.791843710802e-1 4.967209256872e-1 1.949380671317e-1 4.646576838305e-1 4.792463970324e-2 2.993804466719e-2 1.081720351787e-2 2.560931024403e-2 4.625335052661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012417327600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955417474237e-1 5.096569884705e-1 4.534492643292e-1 7.544972736083e-1 4.667050931879e-1 5.059628511886e-1 1.849142597015e-1 4.804992479526e-1 4.732509228231e-2 3.306236174390e-2 5.817079933286e-3 2.840971054393e-2 4.657635723412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992406789890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956245181005e-1 5.835852625287e-1 3.879616278408e-1 6.015153772559e-1 3.973315570096e-1 4.977521632137e-1 2.914491354950e-1 5.524692705557e-1 5.856603776128e-2 5.944064577615e-2 5.595097588677e-2 6.039454782385e-2 5.036567064227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977809624294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958536246707e-1 5.847404415640e-1 4.100243315088e-1 5.619102180886e-1 3.930559200108e-1 4.986086517990e-1 2.965156585701e-1 5.577180336826e-1 5.086593689626e-2 4.602880306582e-2 6.957861591745e-2 6.451398862677e-2 4.839539989329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012620206593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910054754408e-1 5.107256721243e-1 4.620582388849e-1 7.474950990502e-1 4.667583550875e-1 4.966928378847e-1 1.980388293675e-1 4.782474631457e-1 4.762522385949e-2 3.062255471744e-2 8.460983024158e-3 2.916557556403e-2 4.572389844260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998409235866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789329501693e-1 5.184565480972e-1 4.485293313948e-1 7.608155313148e-1 4.450004633325e-1 5.056194749285e-1 1.743367640863e-1 5.026154507322e-1 4.798570336690e-2 3.235887973296e-2 2.034887518654e-3 3.481064039794e-2 4.691261079410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000013166180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827909660622e-1 5.161853713411e-1 4.453578401303e-1 7.547759003357e-1 4.514483886355e-1 4.988155319838e-1 1.800054280080e-1 5.050757046136e-1 4.555879451419e-2 3.328467447846e-2 3.343868342078e-3 3.469667424306e-2 4.867402349240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994277905456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786099383395e-1 5.194135326200e-1 4.391635022976e-1 7.479390938140e-1 4.485430652561e-1 5.043532021394e-1 1.811856070340e-1 5.076896007991e-1 4.549423443778e-2 3.306306192623e-2 3.137706971654e-3 3.556533769773e-2 5.012002212247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016684073046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951837882570e-1 5.098056100488e-1 4.539764431961e-1 7.559751372549e-1 4.902196680883e-1 5.010027508020e-1 1.872960932533e-1 4.634805743801e-1 4.664338707746e-2 3.198334837438e-2 8.234241940535e-3 2.664274613238e-2 4.624028424066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010937297972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973584555292e-1 5.083178756778e-1 4.517513815182e-1 7.387889917506e-1 4.720048487679e-1 5.016295785365e-1 1.945486460519e-1 4.839550377620e-1 4.666817939023e-2 3.413567477891e-2 7.327507529193e-3 2.730034224071e-2 4.715077843867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023994366140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980993495194e-1 5.058283803507e-1 4.653267650840e-1 7.743849689927e-1 4.546446673517e-1 4.781233769860e-1 1.781103539645e-1 5.072667351659e-1 4.662882565002e-2 2.652709879833e-2 4.885463792379e-3 3.502323653207e-2 4.914514395270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985321548981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932548818202e-1 5.880370654741e-1 3.846336411174e-1 5.612299409781e-1 4.244784263787e-1 5.445663514497e-1 2.991464312966e-1 5.078210626201e-1 4.701098077009e-2 6.420793804951e-2 6.829787849044e-2 4.979664222378e-2 5.284030831197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973921961809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881464104169e-1 5.896704398370e-1 4.007970143455e-1 5.945967884179e-1 3.648271592568e-1 5.420786331135e-1 2.843558240159e-1 5.298044579702e-1 5.251995739551e-2 5.384000745078e-2 5.412651300389e-2 6.621422563713e-2 5.294453094790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982601358688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996229798642e-1 5.800641581873e-1 4.045759392293e-1 5.833280120957e-1 3.997544250929e-1 5.342713567168e-1 2.960291111125e-1 5.076605081910e-1 4.996951419841e-2 5.697723476700e-2 6.488680219989e-2 5.412860714637e-2 5.133270988689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993042583842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946824278538e-1 5.811680081406e-1 3.976762205732e-1 5.895635084959e-1 4.063941771083e-1 5.320843082949e-1 3.014718288978e-1 5.045181263699e-1 5.043742142245e-2 6.470750066027e-2 6.026759156876e-2 5.491054526284e-2 5.516091919333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032880473084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166289898563e-1 4.966328646154e-1 4.641917747464e-1 7.799111082652e-1 4.629061780013e-1 4.763034509915e-1 1.742165067273e-1 5.021007060157e-1 4.703956525263e-2 2.673262496558e-2 5.924678762796e-3 3.200291890996e-2 4.828910597446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000201263801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771001319252e-1 5.171010944780e-1 4.479995691631e-1 7.549273309325e-1 4.463532486575e-1 4.968858132352e-1 1.822894646647e-1 5.087053091301e-1 4.631857861825e-2 3.388473469859e-2 2.581254911916e-3 3.783332298749e-2 4.822141039858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994375264856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796697405864e-1 5.172052871797e-1 4.566887303343e-1 7.473471375273e-1 4.375475583498e-1 4.945069707011e-1 1.849833141326e-1 5.103030413825e-1 4.694966207004e-2 3.218423535157e-2 4.239399389242e-3 3.587692596269e-2 4.687326188865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011979046940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931919536669e-1 5.098395739769e-1 4.402175599346e-1 7.564552620903e-1 4.709570632884e-1 5.159493344382e-1 1.845134491944e-1 4.774349505667e-1 4.965081847357e-2 3.502314317375e-2 5.320928563022e-3 2.765494299298e-2 4.577006658019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010109942568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975920426142e-1 5.079164344290e-1 4.430920053799e-1 7.597005182061e-1 4.625557417469e-1 5.143635757441e-1 1.797513160829e-1 4.827975302245e-1 4.984155789521e-2 3.361223559977e-2 4.724285568110e-3 2.865294759337e-2 4.550975148389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973298510008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903747944892e-1 5.864801323847e-1 4.018822054657e-1 5.767674586964e-1 3.824585755380e-1 5.382760027859e-1 2.953604877115e-1 5.241266329543e-1 5.080168245021e-2 5.667776068692e-2 6.378948228946e-2 5.528069770157e-2 5.102259685436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995453549511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815557200112e-1 5.156655347121e-1 4.615730597282e-1 7.508487528795e-1 4.471257004179e-1 4.924529068951e-1 1.873552987635e-1 4.939137111092e-1 4.807816031636e-2 3.429155376933e-2 4.850327802747e-3 3.248630494486e-2 4.525651816111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997352748606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835698144482e-1 5.149066814553e-1 4.493756725897e-1 7.590944393407e-1 4.551614129641e-1 4.936815337579e-1 1.806969845840e-1 4.981133777932e-1 4.637197011128e-2 3.175989304087e-2 4.415090457088e-3 3.347895948509e-2 4.672691857877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000184628409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803051212210e-1 5.176221862456e-1 4.494513924456e-1 7.598912132148e-1 4.586397153992e-1 4.976038270858e-1 1.762029817483e-1 4.958206119103e-1 4.626858321392e-2 3.417243591096e-2 2.821292221298e-3 3.359223006121e-2 4.779303773115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996460712915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831576635035e-1 5.165538133640e-1 4.557558944476e-1 7.632110644058e-1 4.439102574087e-1 4.961527874433e-1 1.724648909685e-1 5.013634254163e-1 4.762934470729e-2 3.497280770854e-2 1.963559114848e-3 3.277122948625e-2 4.655397494024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000550367646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831773505078e-1 5.146002063563e-1 4.530686064969e-1 7.662888731447e-1 4.477765469728e-1 4.918766858551e-1 1.756473531573e-1 5.034608550182e-1 4.592463951631e-2 3.426029431009e-2 3.257327157310e-3 3.350684687260e-2 4.770478228095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998193611876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878489041659e-1 5.135468889119e-1 4.523555361166e-1 7.659452037112e-1 4.537762245117e-1 5.028624149786e-1 1.673435372308e-1 4.911540033316e-1 4.841892713752e-2 3.514721956940e-2 2.679827984521e-3 3.213008174496e-2 4.498484248127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001009086675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878486383641e-1 5.131060115379e-1 4.490035970566e-1 7.714415010542e-1 4.560530134656e-1 5.039992751833e-1 1.675372608802e-1 4.892487263008e-1 4.844958417132e-2 3.548227311383e-2 2.014119640177e-3 3.165753861470e-2 4.516754729268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992057085541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803087337180e-1 5.168270357202e-1 4.533943206135e-1 7.473624617482e-1 4.467176540678e-1 5.007011852994e-1 1.882213320128e-1 4.936714770031e-1 4.871762057263e-2 3.530407284643e-2 3.802693723264e-3 3.151880485730e-2 4.550969335788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013157790551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929208993244e-1 5.096022283936e-1 4.812434863239e-1 7.415957013900e-1 4.406194228172e-1 4.634648379224e-1 1.995330818372e-1 5.221664878394e-1 4.543391146846e-2 2.474967724480e-2 8.195162382882e-3 3.558704059485e-2 4.804585301154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999844312880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785495724900e-1 5.178536537601e-1 4.463928021000e-1 7.599796523718e-1 4.475290328998e-1 5.018867968630e-1 1.766267020224e-1 5.046598160837e-1 4.719367397341e-2 3.344295138229e-2 2.517421346028e-3 3.571989843249e-2 4.749233915543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993417293420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804461215981e-1 5.185025654310e-1 4.492233695392e-1 7.455261077173e-1 4.492835011236e-1 4.983878692584e-1 1.842847769509e-1 5.036713007227e-1 4.693479631800e-2 3.281417114141e-2 4.455589268948e-3 3.266742362024e-2 4.721970073046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014924199736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994909031822e-1 5.052497588708e-1 4.938998156156e-1 7.364867890938e-1 4.489899808634e-1 4.524978036533e-1 2.033703696005e-1 5.136009790510e-1 4.499463511256e-2 2.462858621318e-2 9.806396226238e-3 3.476447589165e-2 4.714370636200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994950535443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766194837818e-1 5.187199618220e-1 4.482198902093e-1 7.429155933442e-1 4.422215972422e-1 5.058567466812e-1 1.913196533509e-1 5.020560862357e-1 4.854319301459e-2 3.553753625474e-2 4.442180906176e-3 3.265480782535e-2 4.584380477470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991500071208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759799379147e-1 5.215327660226e-1 4.400347820691e-1 7.491377518305e-1 4.416311250181e-1 5.068546231977e-1 1.784713123991e-1 5.126220659707e-1 4.776106350656e-2 3.284412426100e-2 2.604376892655e-3 3.390099868950e-2 4.812514343615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998234762013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751883668783e-1 5.203718329028e-1 4.496932756313e-1 7.509170521075e-1 4.370031686694e-1 5.014796040638e-1 1.794775299414e-1 5.149127149980e-1 4.727787279185e-2 3.248326263353e-2 2.551549056121e-3 3.874897482561e-2 4.812955751287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024880472489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063686415654e-1 5.001889512902e-1 4.810797900253e-1 7.700505282779e-1 4.525325120076e-1 4.630358027778e-1 1.819510885720e-1 5.075499375943e-1 4.565695108075e-2 2.605949151699e-2 7.491604360640e-3 3.530767795840e-2 4.760749546161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996793161145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794630441740e-1 5.179376803103e-1 4.496008544779e-1 7.581798315428e-1 4.476078810125e-1 4.995781730682e-1 1.791352417883e-1 5.021964417812e-1 4.677685112226e-2 3.395018984732e-2 2.723089044815e-3 3.229644054747e-2 4.734744242808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995422403853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826319012374e-1 5.164936317321e-1 4.472505953837e-1 7.579133621434e-1 4.487806484707e-1 5.029440313833e-1 1.772510502887e-1 4.998013293895e-1 4.767803275296e-2 3.360116058973e-2 3.268072631034e-3 3.133618284599e-2 4.647240500483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003106237611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841775851195e-1 5.149608341210e-1 4.544307101613e-1 7.518311826349e-1 4.470163402980e-1 4.996434067037e-1 1.795009336601e-1 5.032529952054e-1 4.816641774193e-2 3.310047125974e-2 3.706822501971e-3 3.677606128261e-2 4.654247692069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021921130257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030891124907e-1 5.035133580904e-1 4.910206119237e-1 7.529824454509e-1 4.541917680164e-1 4.553839872720e-1 1.926763772883e-1 5.084403375079e-1 4.489996342710e-2 2.439672006708e-2 8.835363760303e-3 3.512045894726e-2 4.737062601484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995078448567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824819362925e-1 5.161174316408e-1 4.521732746230e-1 7.549313375204e-1 4.466380190875e-1 5.011980849096e-1 1.791665090274e-1 4.981361707701e-1 4.812007757584e-2 3.467839075406e-2 3.301000877776e-3 3.200002075168e-2 4.613619473597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995217218925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839338941359e-1 5.164556058219e-1 4.505041410942e-1 7.644842500194e-1 4.529860726280e-1 4.970521797799e-1 1.694616241787e-1 4.991014195170e-1 4.670436680628e-2 3.270752877790e-2 2.124153598222e-3 3.232011714718e-2 4.738186542060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993374829098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796679941448e-1 5.183176252158e-1 4.517441401067e-1 7.525755995816e-1 4.498835402216e-1 4.945959390802e-1 1.810583561510e-1 5.017779558496e-1 4.728392913571e-2 3.217614250500e-2 4.029329696602e-3 3.369209743233e-2 4.657217997683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995769835150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808544989024e-1 5.164244353904e-1 4.669979222072e-1 7.464910680299e-1 4.473005482140e-1 4.851017092380e-1 1.911667810553e-1 4.954032200019e-1 4.769082658679e-2 3.369317756605e-2 6.231182145279e-3 3.325806452257e-2 4.515640129058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011902801585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933416786207e-1 5.092554594480e-1 4.796909028060e-1 7.522499989378e-1 4.504319560003e-1 4.622651720639e-1 1.915001873998e-1 5.126258170886e-1 4.494423263326e-2 2.566824733304e-2 7.853140791532e-3 3.414491456314e-2 4.793109389895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996046237800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811387470435e-1 5.170653986145e-1 4.468855213036e-1 7.507534994912e-1 4.534197568465e-1 5.045071752118e-1 1.810639668331e-1 4.963687755494e-1 4.768499963234e-2 3.440382030944e-2 3.735607820412e-3 3.306844496358e-2 4.595052418052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997348952846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816713814692e-1 5.169103931343e-1 4.475939404944e-1 7.688722342726e-1 4.515793238868e-1 5.028731441599e-1 1.696900713514e-1 4.962336468467e-1 4.837953469410e-2 3.363946363734e-2 2.068253865983e-3 3.164318786311e-2 4.619437717047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001587018541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778683402904e-1 5.188059194689e-1 4.567545299556e-1 7.550804405803e-1 4.501227764049e-1 4.897262407519e-1 1.837219176091e-1 5.024995571713e-1 4.590342406196e-2 3.512948661116e-2 4.152023321152e-3 3.403896722785e-2 4.778339508630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003426325989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846207436871e-1 5.146281178440e-1 4.522571890855e-1 7.577186095715e-1 4.544657668553e-1 4.928128812833e-1 1.785300330435e-1 5.015994426697e-1 4.621594186457e-2 3.297138388927e-2 3.710067482763e-3 3.632316412042e-2 4.757298459175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994788383405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778328805424e-1 5.186395548964e-1 4.448580958104e-1 7.509962562696e-1 4.394560830849e-1 5.073577093913e-1 1.812104306423e-1 5.070463106755e-1 4.823827655193e-2 3.418789566874e-2 2.918757251272e-3 3.536998994167e-2 4.667614267870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017577049631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975490064561e-1 5.075084943070e-1 4.397997600294e-1 7.613569231872e-1 4.727015354667e-1 5.122332994588e-1 1.847696146460e-1 4.794084013453e-1 4.824200443563e-2 3.429271864122e-2 5.491357317330e-3 2.698301588430e-2 4.724091845600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984860565586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891724966115e-1 5.872527154929e-1 3.866088481539e-1 5.845486675755e-1 3.906063222090e-1 5.493222905853e-1 2.945765598108e-1 5.196405920634e-1 5.175737208667e-2 6.004516979063e-2 6.083122711583e-2 5.667251335548e-2 5.382579073524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018071333173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937100738360e-1 5.089823105673e-1 4.857003122673e-1 7.450435547636e-1 4.496735371932e-1 4.607231762570e-1 1.979652005479e-1 5.118176286822e-1 4.518104071969e-2 2.453194859876e-2 8.545792157892e-3 3.856262896170e-2 4.763412862027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013632269972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899848102782e-1 5.133330528457e-1 4.704570245951e-1 7.656724263837e-1 4.343892151804e-1 4.757587147040e-1 1.722616864143e-1 5.262943752976e-1 4.698095609905e-2 2.606108289599e-2 4.057607551093e-3 3.880028242883e-2 4.958103529851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978434613069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932749459544e-1 5.865392372078e-1 3.802898826608e-1 5.784110985212e-1 3.959754624845e-1 5.499946094526e-1 2.931741358989e-1 5.205187745482e-1 5.026613598470e-2 6.081812120548e-2 6.426489205339e-2 5.180551289212e-2 5.310180420478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016137966801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961361762193e-1 5.073330587857e-1 4.446685629809e-1 7.561100029770e-1 4.796807818814e-1 5.073741743057e-1 1.914874613468e-1 4.728436721036e-1 4.676620292761e-2 3.397381474268e-2 7.010453493687e-3 2.593264139722e-2 4.682096363954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012152799856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927645707292e-1 5.089910699647e-1 4.627348245178e-1 7.603127251660e-1 4.591989174632e-1 4.959969915695e-1 1.872487878817e-1 4.836442409383e-1 4.836474723546e-2 3.089938725998e-2 7.635220506819e-3 2.877021266796e-2 4.559110395501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995115111293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786160312030e-1 5.188633725094e-1 4.411193631562e-1 7.526307601704e-1 4.537100941892e-1 5.027439803372e-1 1.773953130529e-1 5.050346710604e-1 4.596011087877e-2 3.308670956748e-2 2.912821530904e-3 3.401901635163e-2 4.902286728548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995847039082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794996838941e-1 5.176361028174e-1 4.411878604802e-1 7.539690764590e-1 4.591205359713e-1 5.023613035254e-1 1.793052672209e-1 4.993497241291e-1 4.557609196760e-2 3.326331192290e-2 3.853822911695e-3 3.248285631022e-2 4.824140147249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014847775297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000938946738e-1 5.073230152784e-1 4.618661360858e-1 7.518201043718e-1 4.600685084121e-1 5.083372196088e-1 1.839433904132e-1 4.788684249502e-1 4.970356750400e-2 3.517661019632e-2 5.480431770779e-3 2.729288757594e-2 4.487358445607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038097848776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128745684287e-1 5.029165805518e-1 4.773834620734e-1 7.588672543654e-1 4.974308072165e-1 4.901525456924e-1 1.871205204492e-1 4.508024557431e-1 4.832518929993e-2 2.892424148636e-2 1.302653811126e-2 2.461843296511e-2 4.565525239247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974306979843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968633876699e-1 5.872734889427e-1 4.175103737878e-1 5.502164840873e-1 3.965561499639e-1 5.066219785331e-1 2.885365462607e-1 5.551427560142e-1 4.994896016982e-2 4.309978844466e-2 7.100615311423e-2 6.378865209116e-2 4.774226076386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996950555049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978023076674e-1 5.830611471956e-1 3.770522440409e-1 6.072170074004e-1 4.060416830983e-1 5.112832817648e-1 2.881591510467e-1 5.409905716500e-1 6.088110587991e-2 6.589405794417e-2 5.073306934382e-2 5.795359491557e-2 4.988133310193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023785308169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018917944570e-1 5.056408651260e-1 4.608405902953e-1 7.594111001246e-1 4.552035509138e-1 5.060705018236e-1 1.783387581956e-1 4.914551577181e-1 4.961486483892e-2 3.452069771847e-2 3.405235517467e-3 3.001380243624e-2 4.737838900417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990446371561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994040107965e-1 5.806640926704e-1 4.065795785387e-1 5.955609475155e-1 3.778579944862e-1 5.331538033783e-1 2.958331937356e-1 5.224766311008e-1 5.260474727079e-2 5.507316870444e-2 5.744727691804e-2 5.992385061138e-2 5.386707583500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979494807479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893895922465e-1 5.876756391732e-1 3.841776732552e-1 5.529135340598e-1 4.234610342296e-1 5.425754803502e-1 3.066894245704e-1 5.078936058337e-1 4.660512274138e-2 6.456717521663e-2 6.881261297752e-2 5.109006423025e-2 5.364384859486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020474919624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011975503132e-1 5.049321573410e-1 4.640479399851e-1 7.678341775143e-1 4.535006336731e-1 4.783483276019e-1 1.787837657090e-1 5.092611807661e-1 4.632229669950e-2 2.692925175962e-2 5.154812710564e-3 3.519357705057e-2 4.896924850036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994711852053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794202158965e-1 5.170510771849e-1 4.580148979553e-1 7.530647725223e-1 4.422880007376e-1 4.935402378911e-1 1.809655373308e-1 5.056468012728e-1 4.752422663972e-2 3.057259797206e-2 3.757718862622e-3 3.640291585935e-2 4.646285192779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977955813051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888883301434e-1 5.895609970201e-1 3.881548548614e-1 5.569809037398e-1 4.195500658218e-1 5.467045403812e-1 2.941378036994e-1 5.157326994640e-1 4.693000944931e-2 6.050610834035e-2 6.859113825737e-2 4.948059619128e-2 5.273776568178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998880867432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031684047813e-1 5.786010933611e-1 4.002083349903e-1 6.015961078382e-1 3.958325909933e-1 5.322096819280e-1 2.926727413448e-1 5.125114286708e-1 5.196015355528e-2 5.845503174952e-2 5.666034149619e-2 5.932619011749e-2 5.567876660585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018922799905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025699121351e-1 5.033827617285e-1 4.919729982857e-1 7.551694900172e-1 4.506608137452e-1 4.515344171296e-1 1.901775960577e-1 5.130249009330e-1 4.523605018914e-2 2.475463917658e-2 7.510083780768e-3 3.532210938673e-2 4.760702733966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995406150900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851852308818e-1 5.155030996065e-1 4.523267499086e-1 7.527337126798e-1 4.494716802666e-1 4.946321075943e-1 1.793327762602e-1 5.034829617496e-1 4.672478194690e-2 3.170554722526e-2 3.814251889149e-3 3.355584315605e-2 4.693740773543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973726895696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847807627381e-1 5.925142767307e-1 4.018211650405e-1 5.572523089914e-1 3.932068493147e-1 5.406797602623e-1 2.976138881193e-1 5.275243711996e-1 4.827542290335e-2 5.743137814656e-2 6.825114722847e-2 5.325355659391e-2 5.112200842686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027876918936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021927285340e-1 5.083562486704e-1 4.354298780750e-1 7.713587568828e-1 5.073052254746e-1 5.186088215873e-1 1.741833720024e-1 4.505723579123e-1 4.883543115421e-2 3.202257095870e-2 9.551314555952e-3 2.319470914849e-2 4.626550397967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995027437836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784267199654e-1 5.176387955931e-1 4.556311508154e-1 7.456119567191e-1 4.397890615451e-1 5.063645427957e-1 1.861816367683e-1 4.988292550695e-1 4.983620396052e-2 3.591692843415e-2 3.101851229806e-3 3.240020333487e-2 4.529913160471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990006409791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779927503169e-1 5.187398859719e-1 4.481640411920e-1 7.515069503800e-1 4.439962809756e-1 5.033366099819e-1 1.779620090070e-1 5.048892598359e-1 4.755940044226e-2 3.310245804249e-2 3.144323791084e-3 3.316765180251e-2 4.644478805161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034903561640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186665881321e-1 4.967775830653e-1 4.780855441849e-1 7.452862237226e-1 4.847225787451e-1 4.835132276221e-1 2.047018174331e-1 4.638223057571e-1 4.775049220144e-2 2.569159446112e-2 1.384147108887e-2 2.771836015769e-2 4.432577506874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984698742269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825086979564e-1 5.887343097101e-1 3.889496609979e-1 5.864874144759e-1 3.929317859337e-1 5.375471149218e-1 3.024564734240e-1 5.160792888061e-1 5.073710970636e-2 6.276172980944e-2 5.818033365594e-2 5.961205602734e-2 5.771276684386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022167663540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048638686746e-1 5.033260298665e-1 4.727077371531e-1 7.618824137389e-1 4.584170896746e-1 4.694511437679e-1 1.836442059157e-1 5.058526256628e-1 4.584906950310e-2 2.667972858296e-2 5.739727358667e-3 3.510028660006e-2 4.865373704094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016931220348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988782480185e-1 5.053215370370e-1 4.683539662617e-1 7.518426558739e-1 4.495147908235e-1 4.908395333474e-1 1.955409825667e-1 4.945632444542e-1 4.783081498629e-2 3.029250214334e-2 6.860713022946e-3 3.145443786973e-2 4.563779394222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011320964348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926210627578e-1 5.090215367784e-1 4.614639564321e-1 7.511112407725e-1 4.467496109558e-1 4.927698204528e-1 1.978829031345e-1 4.961644108058e-1 4.791666553573e-2 3.025686704124e-2 7.806451420118e-3 3.148402251760e-2 4.607241574318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994492690033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998456438805e-1 5.785042206037e-1 4.064074596167e-1 5.845051684132e-1 4.009564261684e-1 4.693767454095e-1 3.023997838117e-1 5.642811749252e-1 5.334025250674e-2 4.894109152151e-2 6.741275247145e-2 6.683450542504e-2 5.168746527954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996423721738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074730353511e-1 5.752700649116e-1 3.994651406408e-1 6.038228079249e-1 4.090365706310e-1 4.687661966574e-1 2.951372455663e-1 5.529972302556e-1 5.582303496336e-2 5.384921462633e-2 6.048116234960e-2 6.317648565827e-2 5.112553220221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008625592245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931666819166e-1 5.089636452208e-1 4.592262991073e-1 7.516525676572e-1 4.445348322332e-1 4.963475560361e-1 1.956197581968e-1 4.949933706452e-1 4.841240015858e-2 3.218083426889e-2 6.474590910408e-3 3.125047888277e-2 4.580257701121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013898371136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887187213483e-1 5.131563150274e-1 4.670467894363e-1 7.542114913433e-1 4.439706983572e-1 4.790838283277e-1 1.849967990265e-1 5.204448053936e-1 4.596087174533e-2 2.609709083346e-2 5.444905589306e-3 3.574932464138e-2 4.901673006631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998914998316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765140409413e-1 5.198686385976e-1 4.323469800638e-1 7.561511904593e-1 4.496698957242e-1 5.109056091708e-1 1.800335914300e-1 5.058342426537e-1 4.715046075574e-2 3.404013858790e-2 2.924133776276e-3 3.498095007705e-2 4.849512607817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995334847220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763863560011e-1 5.201769158398e-1 4.473595913647e-1 7.535129595221e-1 4.447785001000e-1 4.988154886824e-1 1.803861338729e-1 5.069342644368e-1 4.659995412824e-2 3.371650788318e-2 3.478574669717e-3 3.473428399323e-2 4.845531672544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017300576947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968797042406e-1 5.070656655483e-1 4.654465128725e-1 7.620415933082e-1 4.467235724971e-1 4.799010424760e-1 1.824293842704e-1 5.151935198466e-1 4.599729211982e-2 2.674886271900e-2 5.204087670482e-3 3.491368179251e-2 4.875565758548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994824190351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767574574040e-1 5.200737890138e-1 4.465732950648e-1 7.529544393788e-1 4.440267047641e-1 5.075153142343e-1 1.777160460469e-1 5.042971786229e-1 4.827106464443e-2 3.412643960211e-2 2.434472835420e-3 3.326037256474e-2 4.681761617456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993361968209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762074928545e-1 5.195925541510e-1 4.463622497109e-1 7.514341394249e-1 4.387494406918e-1 5.034075747811e-1 1.801778083798e-1 5.124775147749e-1 4.753281489812e-2 3.330621591119e-2 2.852756917775e-3 3.379160462124e-2 4.746980109125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997924722720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787882766675e-1 5.175666964832e-1 4.492647495030e-1 7.617212357695e-1 4.444146684737e-1 5.009784958509e-1 1.752534433411e-1 5.055069273095e-1 4.697239444568e-2 3.308911533674e-2 2.379533088528e-3 3.463462820368e-2 4.735455824723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997514882220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813983670541e-1 5.170757119285e-1 4.456391349214e-1 7.621742132954e-1 4.433727865250e-1 5.058439899328e-1 1.708550805413e-1 5.076827656669e-1 4.682000012386e-2 3.267694837491e-2 1.684431926495e-3 3.437837289954e-2 4.791307903010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020757836696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994207108641e-1 5.055275972170e-1 4.676667548216e-1 7.619626488101e-1 4.581537959770e-1 5.006321146042e-1 1.812799254433e-1 4.820709830767e-1 4.956741343642e-2 3.473370364253e-2 5.599205250605e-3 2.859196376316e-2 4.555101978916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993687157754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776403246751e-1 5.180703553111e-1 4.358489855537e-1 7.526194662813e-1 4.555763150990e-1 5.120865304311e-1 1.812009101721e-1 4.961443686952e-1 4.707872064901e-2 3.584535975466e-2 3.224425702036e-3 3.116303495650e-2 4.718836047309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017310675859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005585452880e-1 5.050998132226e-1 4.548048176740e-1 7.495252436343e-1 4.830375547712e-1 5.058380052100e-1 1.920230328175e-1 4.654422388635e-1 4.745630411269e-2 3.303799949514e-2 7.466253995569e-3 2.733997903669e-2 4.568088773790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997609180798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026970505121e-1 5.791134259387e-1 3.898586774432e-1 6.114087112564e-1 3.960893449457e-1 5.077740651966e-1 2.909451509821e-1 5.384075692520e-1 6.071454069422e-2 6.505294760974e-2 5.193278357860e-2 5.345992745240e-2 5.015498593628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015227199681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946435534070e-1 5.100637867370e-1 4.643554860440e-1 7.489865502676e-1 4.666714025951e-1 5.000019797204e-1 1.886530102308e-1 4.798671266124e-1 4.786907793748e-2 3.373976309465e-2 7.019255214692e-3 2.705097298689e-2 4.630523483338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983834866451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931141033826e-1 5.844646592846e-1 4.100129230446e-1 5.732992329794e-1 3.976857903741e-1 5.041499992396e-1 2.932770178230e-1 5.481523662535e-1 5.399436991226e-2 5.267556162216e-2 6.363786730615e-2 6.252697151358e-2 4.684400371604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995909907105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049644050987e-1 5.783794057316e-1 4.115141751729e-1 5.929539774212e-1 3.967509100422e-1 5.042933263535e-1 2.912818937076e-1 5.373878911493e-1 5.627595872680e-2 5.777907954181e-2 5.977011344953e-2 5.678771689794e-2 4.777105381200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017588306526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015878087227e-1 5.037844772901e-1 4.610846395107e-1 7.494001577482e-1 4.868242574108e-1 4.988358533087e-1 1.944917144045e-1 4.613877841851e-1 4.695199680851e-2 3.198802694229e-2 8.664164737073e-3 2.736950756312e-2 4.521791789393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994125461214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836630549273e-1 5.161931541513e-1 4.513342469342e-1 7.581251119031e-1 4.455118088114e-1 4.999196913382e-1 1.739880109187e-1 5.049831035155e-1 4.715221868548e-2 3.126571428714e-2 2.773401531724e-3 3.219499403753e-2 4.702095017203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993179670723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794140168945e-1 5.178643004662e-1 4.381820483081e-1 7.520444489166e-1 4.515435181779e-1 5.064515863259e-1 1.812484282101e-1 5.028734551942e-1 4.603530782482e-2 3.294042513020e-2 3.319939018215e-3 3.273385875820e-2 4.852833749801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994735523534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815555157203e-1 5.176199969918e-1 4.418036459243e-1 7.522960185211e-1 4.555910180080e-1 5.033956135303e-1 1.781122084765e-1 5.006854566930e-1 4.573328922365e-2 3.326249054424e-2 3.418273588529e-3 3.258784376037e-2 4.867415255196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994483139708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798799624893e-1 5.177144684473e-1 4.495261174365e-1 7.553194809839e-1 4.438835566665e-1 5.055690962754e-1 1.768162439021e-1 5.015047192597e-1 4.809893100866e-2 3.367950313669e-2 2.729680837940e-3 3.322580179517e-2 4.653557746843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994301026113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835553000407e-1 5.160011706416e-1 4.502508411660e-1 7.607975349109e-1 4.459717655116e-1 4.973866130864e-1 1.726618739002e-1 5.064488645802e-1 4.651618870349e-2 3.206960611303e-2 2.365680033816e-3 3.260841711207e-2 4.766717031332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995505679145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821183630972e-1 5.168419003315e-1 4.456463566640e-1 7.609295246977e-1 4.496497583263e-1 5.059311048124e-1 1.717044368799e-1 5.018811036349e-1 4.749070340313e-2 3.232721372165e-2 1.800948467874e-3 3.206821005950e-2 4.711605504860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994945841008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812336414183e-1 5.166315069129e-1 4.495751195206e-1 7.582006741063e-1 4.474249198979e-1 5.017774661656e-1 1.764563439082e-1 5.005108918815e-1 4.768143390859e-2 3.286569483789e-2 2.456798128623e-3 3.356311701440e-2 4.656823330720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018865668007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986989572269e-1 5.075050706299e-1 4.797823423676e-1 7.569468751861e-1 4.512044623950e-1 4.660015094781e-1 1.837995120822e-1 5.130076018485e-1 4.536722380506e-2 2.528680069704e-2 5.708861676845e-3 3.658649680120e-2 4.896995381263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997086588455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782211149072e-1 5.186195285637e-1 4.446399222683e-1 7.541141708152e-1 4.480117047353e-1 5.065121607063e-1 1.789918234891e-1 5.032463130951e-1 4.812201463080e-2 3.354971530044e-2 2.706063262243e-3 3.373739235350e-2 4.661466432756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995242236578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816786643814e-1 5.167349147873e-1 4.493492930072e-1 7.586291824907e-1 4.431541145034e-1 5.026858941350e-1 1.754571567286e-1 5.037127913914e-1 4.802240511744e-2 3.370904767172e-2 2.463746558883e-3 3.306287951876e-2 4.658214628654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019640837603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991063523127e-1 5.068981156420e-1 4.519446333515e-1 7.586698050362e-1 4.820112108028e-1 5.009497757659e-1 1.844266084096e-1 4.742238210961e-1 4.722223606924e-2 3.355544487945e-2 5.999711914065e-3 2.768896986818e-2 4.694415245519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994004058411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978922900407e-1 5.836380439602e-1 3.906600914594e-1 5.878659639612e-1 4.089408541420e-1 5.383675175203e-1 2.918521101462e-1 5.111368364991e-1 4.937124642080e-2 6.294078713972e-2 5.995659979008e-2 5.633814812102e-2 5.504356921020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996598967635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758014170434e-1 5.196604544178e-1 4.500824171666e-1 7.570399389718e-1 4.436239307463e-1 4.984528169417e-1 1.804504625324e-1 5.053269905185e-1 4.750877422551e-2 3.379421012263e-2 2.568208764167e-3 3.518269409833e-2 4.710665208615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008460439340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884588579262e-1 5.140763621173e-1 4.715934178466e-1 7.562653654155e-1 4.419150972032e-1 4.699970853078e-1 1.824957104646e-1 5.220178739909e-1 4.585448885117e-2 2.542614621155e-2 5.751903914335e-3 3.544737003209e-2 4.916076005860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974273005632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939829786251e-1 5.874757392431e-1 3.968842065555e-1 5.788547140805e-1 3.848055979165e-1 5.453037113411e-1 2.824959571150e-1 5.266410890253e-1 5.040556184186e-2 5.623026105032e-2 6.227273344890e-2 5.749048007363e-2 5.142997531456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036247011990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.169036570991e-1 4.970519242902e-1 4.749897830897e-1 7.694346317789e-1 4.712555668947e-1 4.695755262706e-1 1.821939851159e-1 4.948511963146e-1 4.617444561799e-2 2.675277392907e-2 9.305863262272e-3 2.941875494686e-2 4.833890338013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021239221674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956192139503e-1 5.089177832101e-1 4.486851969741e-1 7.688824744096e-1 4.693923913242e-1 4.994574994660e-1 1.755893208259e-1 4.892035113359e-1 4.720326551419e-2 3.616171359197e-2 5.152778676753e-3 2.908903269360e-2 4.788503970143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006280401872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823341833389e-1 5.142976791661e-1 4.438428486268e-1 7.740015884340e-1 4.535344509111e-1 5.000050800228e-1 1.724424760024e-1 4.997990522416e-1 4.666285431063e-2 3.435776208144e-2 1.658704383453e-3 3.561897349175e-2 4.772474886107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000060773249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795352336812e-1 5.166012242957e-1 4.480318278644e-1 7.529808843672e-1 4.550245150861e-1 4.979097464470e-1 1.831430995068e-1 4.989158283467e-1 4.664920614061e-2 3.512484507783e-2 3.137504332635e-3 3.559969152248e-2 4.740716658061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992569452477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776717469436e-1 5.197152345172e-1 4.462376019807e-1 7.510017978448e-1 4.436634404159e-1 5.083001792275e-1 1.794293870006e-1 5.006918289904e-1 4.917906803857e-2 3.378195439289e-2 2.529925724834e-3 3.420014956602e-2 4.616713783426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985403850679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898820724644e-1 5.862558368146e-1 3.846070671374e-1 5.929796237494e-1 3.916327056140e-1 5.467377930595e-1 2.893609218665e-1 5.210580694827e-1 5.054346086348e-2 6.191620767791e-2 5.864437269674e-2 5.646682337834e-2 5.531889587386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981074061619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953335485505e-1 5.855163499201e-1 3.943165564865e-1 5.783875556994e-1 3.935349815278e-1 5.443034945351e-1 2.896935183965e-1 5.201785703186e-1 5.031296940574e-2 5.819981466560e-2 6.462005623717e-2 5.533382112748e-2 5.134282474869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014475214066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928595273716e-1 5.110219128474e-1 4.764285207622e-1 7.601090629608e-1 4.470852126616e-1 4.657350058902e-1 1.828213145222e-1 5.175092251422e-1 4.593471753933e-2 2.507631069878e-2 5.922766437873e-3 3.528657935765e-2 4.868505787393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996565868622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801107074439e-1 5.173986878503e-1 4.482158759966e-1 7.553578001419e-1 4.480486849964e-1 5.028593375969e-1 1.781785230290e-1 5.025776469891e-1 4.779042420395e-2 3.307583804111e-2 2.551942903198e-3 3.377185165230e-2 4.662854777784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997262456722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794388053379e-1 5.183458674285e-1 4.413707677663e-1 7.565933171640e-1 4.436906809600e-1 5.081223565854e-1 1.763509679068e-1 5.094913391260e-1 4.717283659949e-2 3.293795697971e-2 2.068211677247e-3 3.338858348254e-2 4.829076570819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010954816756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919905842793e-1 5.107865328908e-1 4.428611132384e-1 7.529427390358e-1 4.721023991101e-1 5.111442197479e-1 1.848767109054e-1 4.830908301204e-1 4.775638524135e-2 3.311900403230e-2 5.542477971675e-3 2.788343553317e-2 4.685838464908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995198233872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802843499733e-1 5.176846029271e-1 4.507179747736e-1 7.547804783232e-1 4.409927967835e-1 5.057682412378e-1 1.768683428896e-1 5.038452135933e-1 4.831274845742e-2 3.340443477984e-2 2.786998354311e-3 3.329475633603e-2 4.645729544334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994320845023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833800853235e-1 5.167428111266e-1 4.430971965434e-1 7.501068405281e-1 4.567189512572e-1 5.007685406671e-1 1.804655261064e-1 4.999074217837e-1 4.541776601040e-2 3.283061170275e-2 3.980345142550e-3 3.241011164313e-2 4.849463718826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977203327999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944270685832e-1 5.856863182914e-1 4.324760965167e-1 5.482380675078e-1 3.891534219651e-1 4.946853118691e-1 2.980282689751e-1 5.572829519196e-1 5.003887576062e-2 4.363828840582e-2 7.250655517415e-2 6.454176540741e-2 4.650033762358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017872968174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939366907853e-1 5.111391560072e-1 4.663813245884e-1 7.547381557318e-1 4.692434332367e-1 4.958790122373e-1 1.853875826865e-1 4.797121040406e-1 4.737512275839e-2 3.217828917477e-2 7.320879740537e-3 2.783717964789e-2 4.674403753898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998591197218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774942148216e-1 5.194185914611e-1 4.457324921093e-1 7.593669811150e-1 4.449663337101e-1 5.052853247781e-1 1.751837860878e-1 5.069084593855e-1 4.768878069750e-2 3.434570622846e-2 1.982677724469e-3 3.262512601664e-2 4.759272308201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001810149152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816836657503e-1 5.154499478075e-1 4.523496246547e-1 7.615831466984e-1 4.431020271587e-1 5.008389660391e-1 1.793518132366e-1 5.029804399918e-1 4.778258628395e-2 3.437703812646e-2 3.031955600798e-3 3.304432180611e-2 4.623461599725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995477074578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792770912239e-1 5.174096277022e-1 4.417891240209e-1 7.535503611583e-1 4.536474363336e-1 5.068140740216e-1 1.805443042148e-1 4.969857090767e-1 4.737668316873e-2 3.534342680395e-2 3.321668013520e-3 3.255080485035e-2 4.686676398908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019790809991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966776929052e-1 5.068528593581e-1 4.642818079608e-1 7.693249261330e-1 4.506405108450e-1 5.022594362926e-1 1.781571807747e-1 4.882954819537e-1 4.950396525943e-2 3.334587831696e-2 5.635153081872e-3 2.901283971720e-2 4.580307739266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002174441067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832542702905e-1 5.159006719556e-1 4.529274292330e-1 7.633014542308e-1 4.409588608259e-1 5.063727468343e-1 1.717528323559e-1 5.018016917498e-1 4.947561625481e-2 3.666168319973e-2 1.709670571409e-3 3.263027247134e-2 4.542724109448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997692631386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767080146785e-1 5.191213555649e-1 4.481924201823e-1 7.571393034368e-1 4.485781335701e-1 5.000235599101e-1 1.766488907814e-1 5.059626188642e-1 4.676931269025e-2 3.526211051664e-2 2.647380944743e-3 3.290528533710e-2 4.773424490883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015677074979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919832197191e-1 5.110556871513e-1 4.466856747993e-1 7.573529128577e-1 4.785357736823e-1 5.080094154395e-1 1.828669701959e-1 4.775679318970e-1 4.777848900751e-2 3.379127015057e-2 5.842579502761e-3 2.716738902447e-2 4.703976155128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998752371969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814917260811e-1 5.169812993206e-1 4.441088219368e-1 7.625365091725e-1 4.492694501347e-1 5.029397750752e-1 1.739060881458e-1 5.038962497501e-1 4.669637123292e-2 3.352440365365e-2 1.899241590402e-3 3.339760397946e-2 4.810483189578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997949731596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829861157013e-1 5.154670429507e-1 4.437801996398e-1 7.644150271310e-1 4.512359272923e-1 5.027206049639e-1 1.723861643938e-1 5.026419023549e-1 4.673255672168e-2 3.308966891509e-2 2.117449125854e-3 3.294937584887e-2 4.742769655711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998258696488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810158170347e-1 5.168077550385e-1 4.478429141031e-1 7.558829222197e-1 4.430913905647e-1 5.028548414692e-1 1.791121938704e-1 5.079696121562e-1 4.747521984475e-2 3.175887236586e-2 2.819252613483e-3 3.447903328098e-2 4.714887192600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987464107271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935821153773e-1 5.857936852919e-1 3.980608215881e-1 5.942404971711e-1 3.820578587935e-1 5.402105244778e-1 2.876493974571e-1 5.233163296720e-1 5.153571952951e-2 5.853083210300e-2 5.802174748473e-2 6.055593863782e-2 5.390863968758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974199193203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944416198169e-1 5.862600138823e-1 3.788162954304e-1 5.798298952262e-1 4.016930689941e-1 5.514311797321e-1 2.834437768804e-1 5.219275969111e-1 4.829803038908e-2 6.111876841685e-2 6.357010225325e-2 5.052023032875e-2 5.284861494185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015091132911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926162625763e-1 5.097695444890e-1 4.621142863701e-1 7.691567408748e-1 4.493877518621e-1 4.798768230327e-1 1.756932448745e-1 5.156824357845e-1 4.646605055499e-2 2.654258492996e-2 4.128172118556e-3 3.424300654024e-2 4.941422890284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996109335682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764597326831e-1 5.190441765403e-1 4.524818809310e-1 7.523719413136e-1 4.430413910469e-1 4.982537440025e-1 1.804653418447e-1 5.075229338865e-1 4.733600831227e-2 3.478490208012e-2 2.889182864961e-3 3.453852898849e-2 4.691957118809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021695087768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000208281174e-1 5.061897002321e-1 4.608511862098e-1 7.657004579697e-1 4.564969342440e-1 4.809838017842e-1 1.765110654287e-1 5.113252718877e-1 4.629363151403e-2 2.680411755766e-2 3.794372914897e-3 3.683397220849e-2 4.988974769986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015775009323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970401716819e-1 5.082595818584e-1 4.424842124780e-1 7.669728882715e-1 4.676041119044e-1 5.109393958805e-1 1.750997102112e-1 4.852677541728e-1 4.887287781494e-2 3.344443918482e-2 3.437685335150e-3 2.940260099183e-2 4.694957953738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998078693497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789892857963e-1 5.176069865231e-1 4.499168556242e-1 7.615724754516e-1 4.399417132595e-1 5.052554965442e-1 1.760890489979e-1 5.046437515938e-1 4.851670770566e-2 3.435730113991e-2 2.149567797744e-3 3.288365117434e-2 4.615585188870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997974909553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794412774685e-1 5.176080934450e-1 4.406245021664e-1 7.632092569788e-1 4.479279788215e-1 5.053341714033e-1 1.721122916498e-1 5.078866844098e-1 4.682520995510e-2 3.458605828972e-2 1.691232011785e-3 3.263632538584e-2 4.809182756751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985922195481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865671526309e-1 5.862119923238e-1 4.033319227908e-1 5.892466368390e-1 3.836735639240e-1 5.339117416100e-1 2.979822637060e-1 5.200039748165e-1 5.196476967980e-2 5.930709468021e-2 5.881546233039e-2 6.067274461961e-2 5.423287552944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014216716206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969888427108e-1 5.075427450256e-1 4.510856879118e-1 7.553385629768e-1 4.674163229767e-1 5.028109427626e-1 1.836763961663e-1 4.866855839052e-1 4.749120196350e-2 3.298548497691e-2 5.143577452297e-3 2.952391842665e-2 4.752744895051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992647777229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773413348466e-1 5.195112977600e-1 4.419580404309e-1 7.538723290279e-1 4.447996516379e-1 5.084960649634e-1 1.781071970720e-1 5.053193738288e-1 4.802579658857e-2 3.324663173468e-2 2.571355352566e-3 3.264574624887e-2 4.675295773647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992851622616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767716385494e-1 5.186398341615e-1 4.510663693272e-1 7.530324297690e-1 4.358521730697e-1 5.010779965018e-1 1.808022397792e-1 5.123525339801e-1 4.781488522315e-2 3.229163589228e-2 2.826217959956e-3 3.352628383371e-2 4.679738456898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017326632657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973466785233e-1 5.076641150779e-1 4.465856990879e-1 7.515495715011e-1 4.824704476401e-1 5.067994126377e-1 1.896853869215e-1 4.739333936675e-1 4.709855674897e-2 3.372728701557e-2 7.285675519945e-3 2.637338439722e-2 4.680702391836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977632759649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894364494543e-1 5.865277877171e-1 3.827004248883e-1 5.670194059118e-1 4.125059042706e-1 5.479663386640e-1 2.987057562562e-1 5.132330453524e-1 4.815853860690e-2 6.182416866739e-2 6.714502767206e-2 5.080146909934e-2 5.160844308830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015252534911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935795061327e-1 5.099322075625e-1 4.637811448158e-1 7.612319954331e-1 4.455079687678e-1 4.812617807442e-1 1.787518745377e-1 5.190874866907e-1 4.661688851770e-2 2.633148474379e-2 4.729408229800e-3 3.558188194575e-2 4.885890678912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997277012058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794143379495e-1 5.184229224978e-1 4.427311408304e-1 7.557429074797e-1 4.422793788689e-1 5.072863844553e-1 1.794655802318e-1 5.053952423020e-1 4.822297783515e-2 3.330345719321e-2 2.844815048330e-3 3.504771491096e-2 4.712015245498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994206239492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792885240700e-1 5.182684789731e-1 4.453220602524e-1 7.602086546587e-1 4.485864826946e-1 5.059994998947e-1 1.725322943449e-1 5.027739246678e-1 4.742191709136e-2 3.229345692248e-2 1.973651386660e-3 3.245063992689e-2 4.708665460818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999558580026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825097673164e-1 5.162351783522e-1 4.506002649509e-1 7.569082993786e-1 4.480915615084e-1 4.984514632351e-1 1.795420935819e-1 5.038273245008e-1 4.658529536358e-2 3.237794257296e-2 3.236274660818e-3 3.347221254011e-2 4.772090206397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999317434186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827448228275e-1 5.155624674184e-1 4.544158859978e-1 7.543749429073e-1 4.437513075690e-1 4.947824669958e-1 1.809028796401e-1 5.073253155162e-1 4.717873972351e-2 3.222425555631e-2 3.889083121350e-3 3.507327654776e-2 4.709199036463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017964695810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987421120996e-1 5.062366451784e-1 4.884867292329e-1 7.453428568430e-1 4.499545890902e-1 4.559507835323e-1 1.952340290583e-1 5.166579337390e-1 4.483757798925e-2 2.441075907472e-2 8.121918358936e-3 3.615866646736e-2 4.783009514644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992436165915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801919080874e-1 5.179963604259e-1 4.411010319191e-1 7.504719678465e-1 4.490915009056e-1 5.031567943759e-1 1.792000362898e-1 5.063972957646e-1 4.596321510964e-2 3.266436059826e-2 2.890677630094e-3 3.429180967570e-2 4.901920728662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995808148052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815572680614e-1 5.172109108650e-1 4.498269701174e-1 7.614595014958e-1 4.448621807276e-1 5.025970892331e-1 1.717040898532e-1 5.049947069261e-1 4.764994646307e-2 3.198588815212e-2 2.156382003255e-3 3.287912044705e-2 4.692409370724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997615752704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828328295109e-1 5.153771931577e-1 4.543483272666e-1 7.565790259348e-1 4.483661224571e-1 4.969829575668e-1 1.793207261837e-1 5.005082981774e-1 4.749931384497e-2 3.158548803980e-2 3.731989275993e-3 3.429034252060e-2 4.619313876731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997408294180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830849695011e-1 5.159118486397e-1 4.484165691964e-1 7.564116240999e-1 4.474641689326e-1 4.997174697483e-1 1.786679885133e-1 5.057083269323e-1 4.681341381157e-2 3.101671246806e-2 3.687030981075e-3 3.325526755132e-2 4.725290380478e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996869046844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212872390658e0 4.016793113437e-1 1.174165840575e0 1.139665611421e0 1.872813635902e0 1.416558035195e-1 7.597971066974e-2 -6.972716221712e-2 5.257071297423e-3 1.670544627185e-2 1.259019676093e-2 9.587607347565e-3 3.623583294293e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995277175907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219284212262e0 3.977981521832e-1 1.695046239218e0 1.131406882184e0 1.357125649254e0 -1.530256548358e-2 7.376712208542e-2 8.876553250006e-2 4.051627189648e-3 1.118206973293e-2 1.258089722094e-2 1.470203761512e-2 4.869319945186e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980072291044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195770669916e0 4.115555159112e-1 1.695257345883e0 1.128586591299e0 1.338074007520e0 -1.087385041762e-2 7.639281464721e-2 9.749160883845e-2 3.902460789041e-3 1.142306699457e-2 1.286568142477e-2 1.504652611456e-2 4.579852123683e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992196299952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206802855552e0 4.050227739429e-1 1.164181476676e0 1.142098003759e0 1.872812455527e0 1.448063264009e-1 7.678290250638e-2 -6.814769809217e-2 5.070353414125e-3 1.723624251760e-2 1.238314860184e-2 9.759497741982e-3 3.387961404403e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994942976594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225131661935e0 3.951583221814e-1 1.694893755869e0 1.137384834905e0 1.346268899456e0 -1.452027130019e-2 7.505773620986e-2 8.850485265117e-2 4.004218718942e-3 1.108243405690e-2 1.252920095749e-2 1.469154348360e-2 4.755787469988e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987859728815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206704813812e0 4.047521050376e-1 1.689960787066e0 1.128914607048e0 1.348906940347e0 -1.065072287814e-2 7.628663187989e-2 9.497692691077e-2 4.205887467319e-3 1.126021799952e-2 1.290147583508e-2 1.478993311659e-2 4.850125173056e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997415058063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231246195093e0 3.923067229247e-1 1.172172305571e0 1.143863226266e0 1.867189605822e0 1.384313761292e-1 7.315725844626e-2 -6.772190438455e-2 5.070107056910e-3 1.615836042546e-2 1.267770950521e-2 9.037359706521e-3 3.826735502301e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992022415533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216305866812e0 4.018618561798e-1 1.661880531145e0 1.125106745399e0 1.388931054104e0 -5.380715912325e-3 7.641040712791e-2 7.899631880196e-2 3.774919720542e-3 1.143623888249e-2 1.249094556343e-2 1.542038862658e-2 4.787859082364e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947056010590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.152857876284e0 4.348578734951e-1 1.112903538320e0 1.115247969671e0 1.838181759621e0 1.951042025790e-1 8.866585300977e-2 -4.291145370305e-2 5.407374538074e-3 1.750201816375e-2 1.537172560698e-2 9.580796844782e-3 4.286476159646e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984827553132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205319649712e0 4.072817733206e-1 1.669768669663e0 1.126959550650e0 1.365108331518e0 -5.352976056787e-3 7.914674662299e-2 8.826368530523e-2 3.984316754980e-3 1.141673028230e-2 1.246516965263e-2 1.554009258686e-2 4.925813119482e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982496489038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206834272022e0 4.064352400729e-1 1.677943955606e0 1.119767525378e0 1.370746348183e0 -7.733488500291e-3 7.667525605559e-2 8.445660793380e-2 3.814029876939e-3 1.140614306736e-2 1.251812204240e-2 1.509963301782e-2 4.532844281915e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981561120501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200221847939e0 4.091137557395e-1 1.708179816530e0 1.115614447623e0 1.332827386391e0 -1.270107319205e-2 7.801711683211e-2 1.018427069389e-1 4.120744007612e-3 1.124014784108e-2 1.314116881046e-2 1.506796551098e-2 4.875089528933e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970524127366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188031068703e0 4.170091011951e-1 1.675014954834e0 1.117921198463e0 1.345924021884e0 -3.549613630631e-3 7.950099895022e-2 1.020943142901e-1 4.053483418914e-3 1.159684012633e-2 1.307186095443e-2 1.518497686243e-2 4.670921315266e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966070141207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177175084285e0 4.221991432835e-1 1.677485450575e0 1.113319387197e0 1.338316641806e0 -5.383273919734e-4 8.058896890984e-2 1.084201989085e-1 4.045332740017e-3 1.151187052291e-2 1.366862078189e-2 1.513998429720e-2 4.737785291971e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003857390548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236888532181e0 3.889144760672e-1 1.692472192187e0 1.150261600594e0 1.358105933113e0 -1.753835388486e-2 7.025500722380e-2 7.830978632247e-2 3.919001962769e-3 1.096259551299e-2 1.210624579491e-2 1.437774710007e-2 4.822626373803e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979011467232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201093275920e0 4.084562959079e-1 1.154931027669e0 1.127090530977e0 1.852960297307e0 1.599149365790e-1 8.033162839747e-2 -5.487600804402e-2 5.312857863932e-3 1.684505652198e-2 1.360734422076e-2 9.209830680248e-3 4.134393230525e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986001984175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211611720207e0 4.027974482128e-1 1.172089263533e0 1.130319117582e0 1.855279693240e0 1.517440499621e-1 7.555751661906e-2 -6.148963963438e-2 5.244585424044e-3 1.642908922651e-2 1.324246497913e-2 9.210634848374e-3 3.966039974966e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963768183786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173174555465e0 4.239185648159e-1 1.667004413438e0 1.127224467558e0 1.327923547057e0 3.501252955499e-3 8.086213953723e-2 1.106067551571e-1 4.273867657487e-3 1.161525267450e-2 1.366167714990e-2 1.513545799438e-2 4.866232326332e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.106522176751e-2" y3="-1.237313314454e-2" z3="2.612381443812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190247246048e0" y3="6.958889749942e-1" z3="-1.011663090422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152330890553e0" y3="2.142286761585e0" z3="-3.539218004898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.342775681186e-2" y3="2.892521096615e0" z3="4.955176488796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516266612853e0" y3="-2.298099614706e-3" z3="6.502949247054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269798100504e0" y3="6.819257699996e-1" z3="-2.334101334615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277812890384e0" y3="2.195332064167e0" z3="-1.602218923569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518306715157e0" y3="2.870747906601e0" z3="1.491369052915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952458244616e0" y3="1.780460825310e-2" z3="3.340335877036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711093253758e0" y3="7.220223018936e-1" z3="-1.766247933851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688526324359e0" y3="2.145225670618e0" z3="-2.414108018434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908525792168e0" y3="2.893217335116e0" z3="-2.302684396589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378741342001e0" y3="-1.501379157196e-2" z3="-5.005943938340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182504274899e0" y3="6.890364228727e-1" z3="-1.290488950898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213953864611e0" y3="2.141800407482e0" z3="-3.609936104348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401798431215e0" y3="2.872519863083e0" z3="4.096527970259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882252667447e0" y3="-1.698001467360e-2" z3="1.064299782147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649717870971e0" y3="6.859241788218e-1" z3="-2.271546369061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660863844870e0" y3="2.187831436769e0" z3="-7.962387477302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865334455326e0" y3="2.853343803177e0" z3="3.800167408159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230256005216e1" y3="-1.070931621831e-2" z3="2.259213413957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106650283159e1" y3="7.012662037495e-1" z3="2.301808924989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106553243194e1" y3="2.138836276841e0" z3="3.676116219678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227630239478e1" y3="2.862331261349e0" z3="4.029534759180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471842981906e1" y3="1.640092881093e-2" z3="-4.293305172669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351633814511e1" y3="6.937565189889e-1" z3="1.118287815892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347086579910e1" y3="2.149852068582e0" z3="-5.202394999510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474113140685e1" y3="2.903792588428e0" z3="-1.421346641243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724210128025e1" y3="-2.841523125799e-2" z3="-3.512095861182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593593318706e1" y3="7.386497431890e-1" z3="-4.120941720654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599248553298e1" y3="2.169812597287e0" z3="-1.598978047789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719254272768e1" y3="2.837514620557e0" z3="-8.510652516869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969384115798e1" y3="2.526808831261e-2" z3="-3.266818501526e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846723728058e1" y3="7.409461394908e-1" z3="-1.585185122830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842629561276e1" y3="2.117956942899e0" z3="-1.693781258728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966070554154e1" y3="2.881847362743e0" z3="-3.019919319397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462933968626e-2" y3="4.244645763162e0" z3="3.286691620206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235299227461e0" y3="4.957383234162e0" z3="3.496264649685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231329832351e0" y3="6.383781043427e0" z3="5.168165953337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.695291512685e-4" y3="7.092679788023e0" z3="5.671894321464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497751362886e0" y3="4.272416617124e0" z3="3.761812473883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256247467227e0" y3="4.975619959812e0" z3="4.723531501104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244322809013e0" y3="6.374401126277e0" z3="5.490546658193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478082972213e0" y3="7.110150994698e0" z3="4.203470590023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936113239828e0" y3="4.286023867194e0" z3="1.848829573386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722713834013e0" y3="4.977223225890e0" z3="3.846746991650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732095370625e0" y3="6.400612663783e0" z3="3.495875763297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926292817360e0" y3="7.068865371847e0" z3="8.678582798192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388258215337e0" y3="4.237386001202e0" z3="2.556802067645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152550464986e0" y3="4.960512189327e0" z3="2.341741189371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164593253746e0" y3="6.381458709780e0" z3="1.698862734534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390418472290e0" y3="7.049396036344e0" z3="8.409974107847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844121185935e0" y3="4.254860377875e0" z3="5.524581891229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613182701214e0" y3="4.954138326483e0" z3="4.398689743211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609014451226e0" y3="6.360066916668e0" z3="3.154703740370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849105010319e0" y3="7.051946699695e0" z3="2.852682789536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229622688807e1" y3="4.257440806080e0" z3="5.413281243670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107190791832e1" y3="4.971356957256e0" z3="6.330990817473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105546329672e1" y3="6.392053064746e0" z3="5.055312737710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230412321885e1" y3="7.118467907793e0" z3="4.197506836473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475400432635e1" y3="4.306430352855e0" z3="2.492003736826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354486934070e1" y3="4.984597340127e0" z3="4.664196934618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354217578959e1" y3="6.397992091941e0" z3="4.978328256277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477170816983e1" y3="7.099005591697e0" z3="3.710677423469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722024093891e1" y3="4.269715836033e0" z3="5.739727613900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598563852966e1" y3="4.988360820951e0" z3="1.943886445149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597744084616e1" y3="6.388832951671e0" z3="2.499916758949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718708224941e1" y3="7.129580849025e0" z3="-5.705469016628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967867391889e1" y3="4.274008568562e0" z3="1.277958548126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843663867744e1" y3="4.939043625058e0" z3="1.412837573309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848453715639e1" y3="6.384870635814e0" z3="-1.747951040069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968752354514e1" y3="7.108503677853e0" z3="3.600425044979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.594056341806e-2" y3="8.491623268936e0" z3="4.126756465278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225608008548e0" y3="9.223327674925e0" z3="3.826147518231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227653600716e0" y3="1.065704607389e1" z3="2.548802201926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.171307970326e-2" y3="1.137798923502e1" z3="5.104160086560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454426069213e0" y3="8.473777093861e0" z3="2.127551660503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200525667967e0" y3="9.165814564165e0" z3="2.038627485336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218198399363e0" y3="1.063806986178e1" z3="-2.064997625591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490371808754e0" y3="1.135645573291e1" z3="-1.330773280307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897586270610e0" y3="8.458250173376e0" z3="-3.613575164383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631222799535e0" y3="9.203071105970e0" z3="-2.460796835513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687219932773e0" y3="1.065277815967e1" z3="-2.494307458089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914628089473e0" y3="1.133577008856e1" z3="1.228683900029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417038399132e0" y3="8.472576872004e0" z3="-2.409854811493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156965681454e0" y3="9.233808543932e0" z3="-4.020602965534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153144736012e0" y3="1.064674720061e1" z3="-2.033742193309e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362460400911e0" y3="1.131651153135e1" z3="1.708605304240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838903358945e0" y3="8.451732188133e0" z3="-1.413628436198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621456971621e0" y3="9.221230268930e0" z3="4.342239566380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613025836617e0" y3="1.059320341511e1" z3="1.210604024555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857704262455e0" y3="1.131261541564e1" z3="1.511557883077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232403324129e1" y3="8.453010065433e0" z3="5.934969623170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111223873701e1" y3="9.192229534229e0" z3="-2.812003145634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108273854231e1" y3="1.064326246652e1" z3="-2.958502429395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228595010184e1" y3="1.134661986585e1" z3="4.240996621012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479617948830e1" y3="8.496329912434e0" z3="1.072793962370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355870666932e1" y3="9.123287743701e0" z3="-2.465542949548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353840011477e1" y3="1.069041450019e1" z3="-2.971523022749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477574368880e1" y3="1.138128599596e1" z3="-2.273471080528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721477600985e1" y3="8.561187823332e0" z3="1.903745293951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598680965474e1" y3="9.238980696789e0" z3="8.785575598573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598961205486e1" y3="1.066694675748e1" z3="1.084461812128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722561232774e1" y3="1.134167708152e1" z3="1.128010113269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966275639085e1" y3="8.514522305347e0" z3="3.839731010634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842706865709e1" y3="9.233176937686e0" z3="3.033355906596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842810190640e1" y3="1.065820198274e1" z3="2.901100721119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967245433265e1" y3="1.136586350775e1" z3="2.823410914061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.822439201765e-3" y3="1.275874098335e1" z3="-3.727596655692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204878273060e0" y3="1.350077146099e1" z3="1.163127866392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227250581762e0" y3="1.490915613384e1" z3="4.339427919671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.731206262635e-2" y3="1.564306724567e1" z3="-3.310543336151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493075069652e0" y3="1.275258233509e1" z3="5.443979303163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259331347646e0" y3="1.344907699109e1" z3="-3.005078899314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279549340575e0" y3="1.492612422730e1" z3="-3.612663183323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489529075988e0" y3="1.562721102185e1" z3="8.082181349097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911700972829e0" y3="1.274808824162e1" z3="2.973921591509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689365891377e0" y3="1.346329387099e1" z3="2.172163820927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682057985900e0" y3="1.490176140546e1" z3="2.470357277951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912554103486e0" y3="1.560123226307e1" z3="3.536170704846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372137819914e0" y3="1.273770587263e1" z3="3.371324765965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147375894174e0" y3="1.345360929659e1" z3="3.818629014501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151856524163e0" y3="1.487351859712e1" z3="3.763175741541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380124422684e0" y3="1.554931313812e1" z3="2.609695796789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847076409073e0" y3="1.272369756411e1" z3="2.393376866290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599469217228e0" y3="1.344205126819e1" z3="2.976127566597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583876599109e0" y3="1.484654868865e1" z3="2.187795375539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806471931506e0" y3="1.557285335456e1" z3="-1.551226878033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229524502846e1" y3="1.273887981089e1" z3="2.621585763004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525825086e1" y3="1.341479897679e1" z3="2.380181238887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109274655666e1" y3="1.483082811600e1" z3="-9.441378950781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233454287595e1" y3="1.556539822010e1" z3="5.067241463193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473060935088e1" y3="1.277777508191e1" z3="1.663184275216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352838391989e1" y3="1.346686514594e1" z3="2.717814887814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352321191669e1" y3="1.490292565962e1" z3="2.401617941890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477081019679e1" y3="1.563483785537e1" z3="3.112212008064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725395422296e1" y3="1.278393121432e1" z3="-8.492388965376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596456542859e1" y3="1.353226783366e1" z3="-2.245933046285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599608447537e1" y3="1.494586373150e1" z3="3.280241454129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721907743974e1" y3="1.562684402694e1" z3="3.915035955773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968353887548e1" y3="1.279000697110e1" z3="2.441992207607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847828654970e1" y3="1.351014105481e1" z3="2.222109497908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846246883033e1" y3="1.490669896222e1" z3="3.155971438028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969135775557e1" y3="1.561709115724e1" z3="2.619332880086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.356916574756e-4" y3="1.710633441388e1" z3="-1.041627269526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231364430585e0" y3="1.777328261236e1" z3="3.006942874449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217908506297e0" y3="1.918534943523e1" z3="3.232064584291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954735978768e-2" y3="1.987876571593e1" z3="2.309990099447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473141263274e0" y3="1.702917622109e1" z3="2.371881463327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267473245767e0" y3="1.777475597346e1" z3="1.669201169339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263126781814e0" y3="1.915800185590e1" z3="2.591126837802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503439883511e0" y3="1.987124544332e1" z3="2.658756596821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901142979809e0" y3="1.700468493945e1" z3="3.277190800590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703024933043e0" y3="1.773272153425e1" z3="3.654987952353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716656024031e0" y3="1.916111945176e1" z3="3.152713546931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945020759852e0" y3="1.987878041614e1" z3="2.085742587995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398236355687e0" y3="1.697650043669e1" z3="-7.692207711545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120013735911e0" y3="1.772793657615e1" z3="-4.147584593211e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162139309216e0" y3="1.917553587292e1" z3="1.652567217696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382806521705e0" y3="1.985221848285e1" z3="9.515087434641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850030870776e0" y3="1.703058100744e1" z3="2.156272368359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642875111259e0" y3="1.773240832987e1" z3="7.784790820190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629273290979e0" y3="1.913050271522e1" z3="9.434178429059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859909296471e0" y3="1.983326190193e1" z3="1.251291324191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433296494e1" y3="1.698464589819e1" z3="-2.758009072648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106144436789e1" y3="1.771831745038e1" z3="-3.380823474709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108189077572e1" y3="1.912078677541e1" z3="8.660662537102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231287681864e1" y3="1.984824254882e1" z3="1.177938462900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479181661080e1" y3="1.703119848133e1" z3="2.274565368338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358783625734e1" y3="1.774161016989e1" z3="-1.839754370730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431335300e1" y3="1.917952289151e1" z3="4.120104102122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475542654546e1" y3="1.987750974146e1" z3="3.575344410089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722469224419e1" y3="1.704527539320e1" z3="4.408841154999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599887922714e1" y3="1.774838903315e1" z3="3.211828504965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600404589509e1" y3="1.916336407308e1" z3="1.225469917972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721522004328e1" y3="1.984236491373e1" z3="6.982682461451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968634412700e1" y3="1.705420367864e1" z3="3.596595497743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845297282624e1" y3="1.776154007793e1" z3="4.336355492839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844479577104e1" y3="1.917103861146e1" z3="2.912375361787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967164204225e1" y3="1.989216974067e1" z3="2.309115890782e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.265244478561e-1" y3="1.653831983357e1" z3="-1.462026745146e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674279112000e0" y3="1.729217519680e1" z3="-1.298799875911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303988180716e1" y3="1.733985839804e1" z3="-1.480201197342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388974589635e0" y3="1.414914339581e1" z3="-1.583965516290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042213480101e1" y3="1.511156748804e1" z3="-1.386250531451e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660457184685e1" y3="1.324394482607e1" z3="-1.304977351462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147119716929e0" y3="9.755035142331e0" z3="-1.352222945641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906315298952e0" y3="8.860342070403e0" z3="-1.579826603738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352665419574e1" y3="9.874927900779e0" z3="-1.478149787232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103269199481e0" y3="8.724015026927e0" z3="-1.548579085161e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043532164612e1" y3="8.704160455523e0" z3="-1.469159009326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788166131381e1" y3="6.776456009968e0" z3="-1.287731549562e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767666551001e0" y3="2.628168791924e0" z3="-1.572440702660e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.526982511324e0" y3="2.633996457303e0" z3="-1.529910188927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393676793032e1" y3="2.624288517884e0" z3="-1.354760968751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284282225360e0" y3="1.478217196343e0" z3="-1.440013902345e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766682597349e0" y3="1.528367030978e0" z3="-1.398040294782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657414655999e1" y3="2.458028978310e-1" z3="-1.612295242202e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0111,-.0124,.0261;-1.1902,.6959,-.1012;-1.1523,2.1423,-.3539;.0334,2.8925,.0496;2.5163,-.0023,.065;1.2698,.6819,-.2334;1.2778,2.1953,-.1602;2.5183,2.8707,.1491;4.9525,.0178,.0334;3.7111,.722,-.0177;3.6885,2.1452,-.0241;4.9085,2.8932,-.2303;7.3787,-.015,-.0501;6.1825,.689,-.129;6.214,2.1418,-.361;7.4018,2.8725,.041;9.8823,-.017,.1064;8.6497,.6859,-.2272;8.6609,2.1878,-.0796;9.8653,2.8533,.38;12.3026,-.0107,.2259;11.0665,.7013,.2302;11.0655,2.1388,.3676;12.2763,2.8623,.403;14.7184,.0164,-.0429;13.5163,.6938,.1118;13.4709,2.1499,-.052;14.7411,2.9038,-.1421;17.2421,-.0284,-.3512;15.9359,.7386,-.4121;15.9925,2.1698,-.1599;17.1925,2.8375,-.0851;19.6938,.0253,-.0033;18.4672,.7409,-.1585;18.4263,2.118,-.1694;19.6607,2.8818,-.302;.0146,4.2446,.3287;-1.2353,4.9574,.3496;-1.2313,6.3838,.5168;-.0006,7.0927,.5672;2.4978,4.2724,.3762;1.2562,4.9756,.4724;1.2443,6.3744,.5491;2.4781,7.1102,.4203;4.9361,4.286,.1849;3.7227,4.9772,.3847;3.7321,6.4006,.3496;4.9263,7.0689,.0868;7.3883,4.2374,.2557;6.1526,4.9605,.2342;6.1646,6.3815,.1699;7.3904,7.0494,.0841;9.8441,4.2549,.5525;8.6132,4.9541,.4399;8.609,6.3601,.3155;9.8491,7.0519,.2853;12.2962,4.2574,.5413;11.0719,4.9714,.6331;11.0555,6.3921,.5055;12.3041,7.1185,.4198;14.754,4.3064,.2492;13.5449,4.9846,.4664;13.5422,6.398,.4978;14.7717,7.099,.3711;17.2202,4.2697,.0574;15.9856,4.9884,.1944;15.9774,6.3888,.25;17.1871,7.1296,-.0571;19.6787,4.274,.1278;18.4366,4.939,.1413;18.4845,6.3849,-.0175;19.6875,7.1085,.36;-.0259,8.4916,.4127;-1.2256,9.2233,.3826;-1.2277,10.657,.2549;-.0217,11.378,.051;2.4544,8.4738,.2128;1.2005,9.1658,.0204;1.2182,10.6381,-.2065;2.4904,11.3565,-.0133;4.8976,8.4583,-.3614;3.6312,9.2031,-.2461;3.6872,10.6528,-.0249;4.9146,11.3358,.1229;7.417,8.4726,-.241;6.157,9.2338,-.4021;6.1531,10.6467,-.002;7.3625,11.3165,.1709;9.8389,8.4517,-.1414;8.6215,9.2212,.0434;8.613,10.5932,.1211;9.8577,11.3126,.1512;12.324,8.453,.0593;11.1122,9.1922,-.2812;11.0827,10.6433,-.0296;12.286,11.3466,.0424;14.7962,8.4963,.1073;13.5587,9.1233,-.2466;13.5384,10.6904,-.2972;14.7757,11.3813,-.0227;17.2148,8.5612,.1904;15.9868,9.239,.0879;15.9896,10.6669,.0108;17.2256,11.3417,.1128;19.6628,8.5145,.384;18.4271,9.2332,.3033;18.4281,10.6582,.2901;19.6725,11.3659,.2823;-.0068,12.7587,-.0373;-1.2049,13.5008,.1163;-1.2273,14.9092,.0434;-.0173,15.6431,-.3311;2.4931,12.7526,.0544;1.2593,13.4491,-.3005;1.2795,14.9261,-.3613;2.4895,15.6272,.0808;4.9117,12.7481,.2974;3.6894,13.4633,.2172;3.6821,14.9018,.247;4.9126,15.6012,.3536;7.3721,12.7377,.3371;6.1474,13.4536,.3819;6.1519,14.8735,.3763;7.3801,15.5493,.261;9.8471,12.7237,.2393;8.5995,13.4421,.2976;8.5839,14.8465,.2188;9.8065,15.5729,-.1551;12.2952,12.7389,.2622;11.0653,13.4148,.238;11.0927,14.8308,-.0944;12.3345,15.5654,.0507;14.7306,12.7778,.1663;13.5284,13.4669,.2718;13.5232,14.9029,.2402;14.7708,15.6348,.3112;17.254,12.7839,-.0849;15.9646,13.5323,-.0225;15.9961,14.9459,.328;17.2191,15.6268,.3915;19.6835,12.79,.2442;18.4783,13.5101,.2222;18.4625,14.9067,.3156;19.6914,15.6171,.2619;.0002,17.1063,-.1042;-1.2314,17.7733,.3007;-1.2179,19.1853,.3232;.0195,19.8788,.231;2.4731,17.0292,.2372;1.2675,17.7748,.1669;1.2631,19.158,.2591;2.5034,19.8712,.2659;4.9011,17.0047,.3277;3.703,17.7327,.3655;3.7167,19.1611,.3153;4.945,19.8788,.2086;7.3982,16.9765,-.0769;6.12,17.7279,-.0041;6.1621,19.1755,.1653;7.3828,19.8522,.0952;9.85,17.0306,.0216;8.6429,17.7324,.0778;8.6293,19.1305,.0943;9.8599,19.8333,.1251;12.3043,16.9846,-.2758;11.0614,17.7183,-.0338;11.0819,19.1208,.0866;12.3129,19.8482,.1178;14.7918,17.0312,.2275;13.5878,17.7416,-.184;13.5443,19.1795,.0412;14.7554,19.8775,.0358;17.2247,17.0453,.4409;15.9989,17.7484,.3212;16.004,19.1634,.1225;17.2152,19.8424,.0698;19.6863,17.0542,.3597;18.453,17.7615,.4336;18.4448,19.171,.2912;19.6716,19.8922,.2309;-.1265,16.5383,-1.462;6.6743,17.2922,-1.2988;13.0399,17.3399,-1.4802;1.389,14.1491,-1.584;10.4221,15.1116,-1.3863;16.6046,13.2439,-1.305;1.1471,9.755,-1.3522;6.9063,8.8603,-1.5798;13.5267,9.8749,-1.4781;4.1033,8.724,-1.5486;10.4353,8.7042,-1.4692;17.8817,6.7765,-1.2877;-1.7677,2.6282,-1.5724;5.527,2.634,-1.5299;13.9368,2.6243,-1.3548;1.2843,1.4782,-1.44;8.7667,1.5284,-1.398;16.5741,.2458,-1.6123;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="158">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.106522176751e-2" y3="-1.237313314454e-2" z3="2.612381443812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190247246048e0" y3="6.958889749942e-1" z3="-1.011663090422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152330890553e0" y3="2.142286761585e0" z3="-3.539218004898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.342775681186e-2" y3="2.892521096615e0" z3="4.955176488796e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516266612853e0" y3="-2.298099614706e-3" z3="6.502949247054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269798100504e0" y3="6.819257699996e-1" z3="-2.334101334615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277812890384e0" y3="2.195332064167e0" z3="-1.602218923569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518306715157e0" y3="2.870747906601e0" z3="1.491369052915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952458244616e0" y3="1.780460825310e-2" z3="3.340335877036e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711093253758e0" y3="7.220223018936e-1" z3="-1.766247933851e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688526324359e0" y3="2.145225670618e0" z3="-2.414108018434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.908525792168e0" y3="2.893217335116e0" z3="-2.302684396589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378741342001e0" y3="-1.501379157196e-2" z3="-5.005943938340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182504274899e0" y3="6.890364228727e-1" z3="-1.290488950898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.213953864611e0" y3="2.141800407482e0" z3="-3.609936104348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.401798431215e0" y3="2.872519863083e0" z3="4.096527970259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882252667447e0" y3="-1.698001467360e-2" z3="1.064299782147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.649717870971e0" y3="6.859241788218e-1" z3="-2.271546369061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.660863844870e0" y3="2.187831436769e0" z3="-7.962387477302e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865334455326e0" y3="2.853343803177e0" z3="3.800167408159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230256005216e1" y3="-1.070931621831e-2" z3="2.259213413957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106650283159e1" y3="7.012662037495e-1" z3="2.301808924989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106553243194e1" y3="2.138836276841e0" z3="3.676116219678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227630239478e1" y3="2.862331261349e0" z3="4.029534759180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471842981906e1" y3="1.640092881093e-2" z3="-4.293305172669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351633814511e1" y3="6.937565189889e-1" z3="1.118287815892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347086579910e1" y3="2.149852068582e0" z3="-5.202394999510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474113140685e1" y3="2.903792588428e0" z3="-1.421346641243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724210128025e1" y3="-2.841523125799e-2" z3="-3.512095861182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593593318706e1" y3="7.386497431890e-1" z3="-4.120941720654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599248553298e1" y3="2.169812597287e0" z3="-1.598978047789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719254272768e1" y3="2.837514620557e0" z3="-8.510652516869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969384115798e1" y3="2.526808831261e-2" z3="-3.266818501526e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846723728058e1" y3="7.409461394908e-1" z3="-1.585185122830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842629561276e1" y3="2.117956942899e0" z3="-1.693781258728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966070554154e1" y3="2.881847362743e0" z3="-3.019919319397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.462933968626e-2" y3="4.244645763162e0" z3="3.286691620206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235299227461e0" y3="4.957383234162e0" z3="3.496264649685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231329832351e0" y3="6.383781043427e0" z3="5.168165953337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.695291512685e-4" y3="7.092679788023e0" z3="5.671894321464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497751362886e0" y3="4.272416617124e0" z3="3.761812473883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256247467227e0" y3="4.975619959812e0" z3="4.723531501104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244322809013e0" y3="6.374401126277e0" z3="5.490546658193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478082972213e0" y3="7.110150994698e0" z3="4.203470590023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936113239828e0" y3="4.286023867194e0" z3="1.848829573386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722713834013e0" y3="4.977223225890e0" z3="3.846746991650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732095370625e0" y3="6.400612663783e0" z3="3.495875763297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926292817360e0" y3="7.068865371847e0" z3="8.678582798192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388258215337e0" y3="4.237386001202e0" z3="2.556802067645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152550464986e0" y3="4.960512189327e0" z3="2.341741189371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164593253746e0" y3="6.381458709780e0" z3="1.698862734534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390418472290e0" y3="7.049396036344e0" z3="8.409974107847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844121185935e0" y3="4.254860377875e0" z3="5.524581891229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613182701214e0" y3="4.954138326483e0" z3="4.398689743211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609014451226e0" y3="6.360066916668e0" z3="3.154703740370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849105010319e0" y3="7.051946699695e0" z3="2.852682789536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229622688807e1" y3="4.257440806080e0" z3="5.413281243670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107190791832e1" y3="4.971356957256e0" z3="6.330990817473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105546329672e1" y3="6.392053064746e0" z3="5.055312737710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230412321885e1" y3="7.118467907793e0" z3="4.197506836473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475400432635e1" y3="4.306430352855e0" z3="2.492003736826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354486934070e1" y3="4.984597340127e0" z3="4.664196934618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354217578959e1" y3="6.397992091941e0" z3="4.978328256277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477170816983e1" y3="7.099005591697e0" z3="3.710677423469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722024093891e1" y3="4.269715836033e0" z3="5.739727613900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598563852966e1" y3="4.988360820951e0" z3="1.943886445149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597744084616e1" y3="6.388832951671e0" z3="2.499916758949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718708224941e1" y3="7.129580849025e0" z3="-5.705469016628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967867391889e1" y3="4.274008568562e0" z3="1.277958548126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843663867744e1" y3="4.939043625058e0" z3="1.412837573309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848453715639e1" y3="6.384870635814e0" z3="-1.747951040069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968752354514e1" y3="7.108503677853e0" z3="3.600425044979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.594056341806e-2" y3="8.491623268936e0" z3="4.126756465278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225608008548e0" y3="9.223327674925e0" z3="3.826147518231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227653600716e0" y3="1.065704607389e1" z3="2.548802201926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.171307970326e-2" y3="1.137798923502e1" z3="5.104160086560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454426069213e0" y3="8.473777093861e0" z3="2.127551660503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200525667967e0" y3="9.165814564165e0" z3="2.038627485336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218198399363e0" y3="1.063806986178e1" z3="-2.064997625591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490371808754e0" y3="1.135645573291e1" z3="-1.330773280307e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897586270610e0" y3="8.458250173376e0" z3="-3.613575164383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.631222799535e0" y3="9.203071105970e0" z3="-2.460796835513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687219932773e0" y3="1.065277815967e1" z3="-2.494307458089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914628089473e0" y3="1.133577008856e1" z3="1.228683900029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.417038399132e0" y3="8.472576872004e0" z3="-2.409854811493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156965681454e0" y3="9.233808543932e0" z3="-4.020602965534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153144736012e0" y3="1.064674720061e1" z3="-2.033742193309e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362460400911e0" y3="1.131651153135e1" z3="1.708605304240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838903358945e0" y3="8.451732188133e0" z3="-1.413628436198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621456971621e0" y3="9.221230268930e0" z3="4.342239566380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613025836617e0" y3="1.059320341511e1" z3="1.210604024555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857704262455e0" y3="1.131261541564e1" z3="1.511557883077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232403324129e1" y3="8.453010065433e0" z3="5.934969623170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111223873701e1" y3="9.192229534229e0" z3="-2.812003145634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108273854231e1" y3="1.064326246652e1" z3="-2.958502429395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228595010184e1" y3="1.134661986585e1" z3="4.240996621012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479617948830e1" y3="8.496329912434e0" z3="1.072793962370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355870666932e1" y3="9.123287743701e0" z3="-2.465542949548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353840011477e1" y3="1.069041450019e1" z3="-2.971523022749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477574368880e1" y3="1.138128599596e1" z3="-2.273471080528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721477600985e1" y3="8.561187823332e0" z3="1.903745293951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598680965474e1" y3="9.238980696789e0" z3="8.785575598573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598961205486e1" y3="1.066694675748e1" z3="1.084461812128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722561232774e1" y3="1.134167708152e1" z3="1.128010113269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966275639085e1" y3="8.514522305347e0" z3="3.839731010634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842706865709e1" y3="9.233176937686e0" z3="3.033355906596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842810190640e1" y3="1.065820198274e1" z3="2.901100721119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967245433265e1" y3="1.136586350775e1" z3="2.823410914061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.822439201765e-3" y3="1.275874098335e1" z3="-3.727596655692e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204878273060e0" y3="1.350077146099e1" z3="1.163127866392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227250581762e0" y3="1.490915613384e1" z3="4.339427919671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.731206262635e-2" y3="1.564306724567e1" z3="-3.310543336151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493075069652e0" y3="1.275258233509e1" z3="5.443979303163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.259331347646e0" y3="1.344907699109e1" z3="-3.005078899314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279549340575e0" y3="1.492612422730e1" z3="-3.612663183323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489529075988e0" y3="1.562721102185e1" z3="8.082181349097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911700972829e0" y3="1.274808824162e1" z3="2.973921591509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689365891377e0" y3="1.346329387099e1" z3="2.172163820927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682057985900e0" y3="1.490176140546e1" z3="2.470357277951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912554103486e0" y3="1.560123226307e1" z3="3.536170704846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372137819914e0" y3="1.273770587263e1" z3="3.371324765965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147375894174e0" y3="1.345360929659e1" z3="3.818629014501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151856524163e0" y3="1.487351859712e1" z3="3.763175741541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380124422684e0" y3="1.554931313812e1" z3="2.609695796789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847076409073e0" y3="1.272369756411e1" z3="2.393376866290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599469217228e0" y3="1.344205126819e1" z3="2.976127566597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583876599109e0" y3="1.484654868865e1" z3="2.187795375539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806471931506e0" y3="1.557285335456e1" z3="-1.551226878033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229524502846e1" y3="1.273887981089e1" z3="2.621585763004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106525825086e1" y3="1.341479897679e1" z3="2.380181238887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109274655666e1" y3="1.483082811600e1" z3="-9.441378950781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233454287595e1" y3="1.556539822010e1" z3="5.067241463193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473060935088e1" y3="1.277777508191e1" z3="1.663184275216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352838391989e1" y3="1.346686514594e1" z3="2.717814887814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352321191669e1" y3="1.490292565962e1" z3="2.401617941890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477081019679e1" y3="1.563483785537e1" z3="3.112212008064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725395422296e1" y3="1.278393121432e1" z3="-8.492388965376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596456542859e1" y3="1.353226783366e1" z3="-2.245933046285e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599608447537e1" y3="1.494586373150e1" z3="3.280241454129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721907743974e1" y3="1.562684402694e1" z3="3.915035955773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968353887548e1" y3="1.279000697110e1" z3="2.441992207607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847828654970e1" y3="1.351014105481e1" z3="2.222109497908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846246883033e1" y3="1.490669896222e1" z3="3.155971438028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969135775557e1" y3="1.561709115724e1" z3="2.619332880086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.356916574756e-4" y3="1.710633441388e1" z3="-1.041627269526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231364430585e0" y3="1.777328261236e1" z3="3.006942874449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217908506297e0" y3="1.918534943523e1" z3="3.232064584291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.954735978768e-2" y3="1.987876571593e1" z3="2.309990099447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473141263274e0" y3="1.702917622109e1" z3="2.371881463327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267473245767e0" y3="1.777475597346e1" z3="1.669201169339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263126781814e0" y3="1.915800185590e1" z3="2.591126837802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503439883511e0" y3="1.987124544332e1" z3="2.658756596821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901142979809e0" y3="1.700468493945e1" z3="3.277190800590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703024933043e0" y3="1.773272153425e1" z3="3.654987952353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716656024031e0" y3="1.916111945176e1" z3="3.152713546931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945020759852e0" y3="1.987878041614e1" z3="2.085742587995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398236355687e0" y3="1.697650043669e1" z3="-7.692207711545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120013735911e0" y3="1.772793657615e1" z3="-4.147584593211e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162139309216e0" y3="1.917553587292e1" z3="1.652567217696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382806521705e0" y3="1.985221848285e1" z3="9.515087434641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850030870776e0" y3="1.703058100744e1" z3="2.156272368359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642875111259e0" y3="1.773240832987e1" z3="7.784790820190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629273290979e0" y3="1.913050271522e1" z3="9.434178429059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859909296471e0" y3="1.983326190193e1" z3="1.251291324191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433296494e1" y3="1.698464589819e1" z3="-2.758009072648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106144436789e1" y3="1.771831745038e1" z3="-3.380823474709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108189077572e1" y3="1.912078677541e1" z3="8.660662537102e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231287681864e1" y3="1.984824254882e1" z3="1.177938462900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479181661080e1" y3="1.703119848133e1" z3="2.274565368338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358783625734e1" y3="1.774161016989e1" z3="-1.839754370730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431335300e1" y3="1.917952289151e1" z3="4.120104102122e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475542654546e1" y3="1.987750974146e1" z3="3.575344410089e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722469224419e1" y3="1.704527539320e1" z3="4.408841154999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599887922714e1" y3="1.774838903315e1" z3="3.211828504965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600404589509e1" y3="1.916336407308e1" z3="1.225469917972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721522004328e1" y3="1.984236491373e1" z3="6.982682461451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968634412700e1" y3="1.705420367864e1" z3="3.596595497743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845297282624e1" y3="1.776154007793e1" z3="4.336355492839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844479577104e1" y3="1.917103861146e1" z3="2.912375361787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967164204225e1" y3="1.989216974067e1" z3="2.309115890782e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.265244478561e-1" y3="1.653831983357e1" z3="-1.462026745146e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674279112000e0" y3="1.729217519680e1" z3="-1.298799875911e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303988180716e1" y3="1.733985839804e1" z3="-1.480201197342e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.388974589635e0" y3="1.414914339581e1" z3="-1.583965516290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042213480101e1" y3="1.511156748804e1" z3="-1.386250531451e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660457184685e1" y3="1.324394482607e1" z3="-1.304977351462e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147119716929e0" y3="9.755035142331e0" z3="-1.352222945641e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906315298952e0" y3="8.860342070403e0" z3="-1.579826603738e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352665419574e1" y3="9.874927900779e0" z3="-1.478149787232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103269199481e0" y3="8.724015026927e0" z3="-1.548579085161e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043532164612e1" y3="8.704160455523e0" z3="-1.469159009326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788166131381e1" y3="6.776456009968e0" z3="-1.287731549562e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.767666551001e0" y3="2.628168791924e0" z3="-1.572440702660e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.526982511324e0" y3="2.633996457303e0" z3="-1.529910188927e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393676793032e1" y3="2.624288517884e0" z3="-1.354760968751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284282225360e0" y3="1.478217196343e0" z3="-1.440013902345e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766682597349e0" y3="1.528367030978e0" z3="-1.398040294782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657414655999e1" y3="2.458028978310e-1" z3="-1.612295242202e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0111,-.0124,.0261;-1.1902,.6959,-.1012;-1.1523,2.1423,-.3539;.0334,2.8925,.0496;2.5163,-.0023,.065;1.2698,.6819,-.2334;1.2778,2.1953,-.1602;2.5183,2.8707,.1491;4.9525,.0178,.0334;3.7111,.722,-.0177;3.6885,2.1452,-.0241;4.9085,2.8932,-.2303;7.3787,-.015,-.0501;6.1825,.689,-.129;6.214,2.1418,-.361;7.4018,2.8725,.041;9.8823,-.017,.1064;8.6497,.6859,-.2272;8.6609,2.1878,-.0796;9.8653,2.8533,.38;12.3026,-.0107,.2259;11.0665,.7013,.2302;11.0655,2.1388,.3676;12.2763,2.8623,.403;14.7184,.0164,-.0429;13.5163,.6938,.1118;13.4709,2.1499,-.052;14.7411,2.9038,-.1421;17.2421,-.0284,-.3512;15.9359,.7386,-.4121;15.9925,2.1698,-.1599;17.1925,2.8375,-.0851;19.6938,.0253,-.0033;18.4672,.7409,-.1585;18.4263,2.118,-.1694;19.6607,2.8818,-.302;.0146,4.2446,.3287;-1.2353,4.9574,.3496;-1.2313,6.3838,.5168;-.0006,7.0927,.5672;2.4978,4.2724,.3762;1.2562,4.9756,.4724;1.2443,6.3744,.5491;2.4781,7.1102,.4203;4.9361,4.286,.1849;3.7227,4.9772,.3847;3.7321,6.4006,.3496;4.9263,7.0689,.0868;7.3883,4.2374,.2557;6.1526,4.9605,.2342;6.1646,6.3815,.1699;7.3904,7.0494,.0841;9.8441,4.2549,.5525;8.6132,4.9541,.4399;8.609,6.3601,.3155;9.8491,7.0519,.2853;12.2962,4.2574,.5413;11.0719,4.9714,.6331;11.0555,6.3921,.5055;12.3041,7.1185,.4198;14.754,4.3064,.2492;13.5449,4.9846,.4664;13.5422,6.398,.4978;14.7717,7.099,.3711;17.2202,4.2697,.0574;15.9856,4.9884,.1944;15.9774,6.3888,.25;17.1871,7.1296,-.0571;19.6787,4.274,.1278;18.4366,4.939,.1413;18.4845,6.3849,-.0175;19.6875,7.1085,.36;-.0259,8.4916,.4127;-1.2256,9.2233,.3826;-1.2277,10.657,.2549;-.0217,11.378,.051;2.4544,8.4738,.2128;1.2005,9.1658,.0204;1.2182,10.6381,-.2065;2.4904,11.3565,-.0133;4.8976,8.4583,-.3614;3.6312,9.2031,-.2461;3.6872,10.6528,-.0249;4.9146,11.3358,.1229;7.417,8.4726,-.241;6.157,9.2338,-.4021;6.1531,10.6467,-.002;7.3625,11.3165,.1709;9.8389,8.4517,-.1414;8.6215,9.2212,.0434;8.613,10.5932,.1211;9.8577,11.3126,.1512;12.324,8.453,.0593;11.1122,9.1922,-.2812;11.0827,10.6433,-.0296;12.286,11.3466,.0424;14.7962,8.4963,.1073;13.5587,9.1233,-.2466;13.5384,10.6904,-.2972;14.7757,11.3813,-.0227;17.2148,8.5612,.1904;15.9868,9.239,.0879;15.9896,10.6669,.0108;17.2256,11.3417,.1128;19.6628,8.5145,.384;18.4271,9.2332,.3033;18.4281,10.6582,.2901;19.6725,11.3659,.2823;-.0068,12.7587,-.0373;-1.2049,13.5008,.1163;-1.2273,14.9092,.0434;-.0173,15.6431,-.3311;2.4931,12.7526,.0544;1.2593,13.4491,-.3005;1.2795,14.9261,-.3613;2.4895,15.6272,.0808;4.9117,12.7481,.2974;3.6894,13.4633,.2172;3.6821,14.9018,.247;4.9126,15.6012,.3536;7.3721,12.7377,.3371;6.1474,13.4536,.3819;6.1519,14.8735,.3763;7.3801,15.5493,.261;9.8471,12.7237,.2393;8.5995,13.4421,.2976;8.5839,14.8465,.2188;9.8065,15.5729,-.1551;12.2952,12.7389,.2622;11.0653,13.4148,.238;11.0927,14.8308,-.0944;12.3345,15.5654,.0507;14.7306,12.7778,.1663;13.5284,13.4669,.2718;13.5232,14.9029,.2402;14.7708,15.6348,.3112;17.254,12.7839,-.0849;15.9646,13.5323,-.0225;15.9961,14.9459,.328;17.2191,15.6268,.3915;19.6835,12.79,.2442;18.4783,13.5101,.2222;18.4625,14.9067,.3156;19.6914,15.6171,.2619;.0002,17.1063,-.1042;-1.2314,17.7733,.3007;-1.2179,19.1853,.3232;.0195,19.8788,.231;2.4731,17.0292,.2372;1.2675,17.7748,.1669;1.2631,19.158,.2591;2.5034,19.8712,.2659;4.9011,17.0047,.3277;3.703,17.7327,.3655;3.7167,19.1611,.3153;4.945,19.8788,.2086;7.3982,16.9765,-.0769;6.12,17.7279,-.0041;6.1621,19.1755,.1653;7.3828,19.8522,.0952;9.85,17.0306,.0216;8.6429,17.7324,.0778;8.6293,19.1305,.0943;9.8599,19.8333,.1251;12.3043,16.9846,-.2758;11.0614,17.7183,-.0338;11.0819,19.1208,.0866;12.3129,19.8482,.1178;14.7918,17.0312,.2275;13.5878,17.7416,-.184;13.5443,19.1795,.0412;14.7554,19.8775,.0358;17.2247,17.0453,.4409;15.9989,17.7484,.3212;16.004,19.1634,.1225;17.2152,19.8424,.0698;19.6863,17.0542,.3597;18.453,17.7615,.4336;18.4448,19.171,.2912;19.6716,19.8922,.2309;-.1265,16.5383,-1.462;6.6743,17.2922,-1.2988;13.0399,17.3399,-1.4802;1.389,14.1491,-1.584;10.4221,15.1116,-1.3863;16.6046,13.2439,-1.305;1.1471,9.755,-1.3522;6.9063,8.8603,-1.5798;13.5267,9.8749,-1.4781;4.1033,8.724,-1.5486;10.4353,8.7042,-1.4692;17.8817,6.7765,-1.2877;-1.7677,2.6282,-1.5724;5.527,2.634,-1.5299;13.9368,2.6243,-1.3548;1.2843,1.4782,-1.44;8.7667,1.5284,-1.398;16.5741,.2458,-1.6123;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6140875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6489073</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6291661</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6098985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292429</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6129488</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6380183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303796</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6131855</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6220702</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0309465</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130294</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6135150</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6131367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130346</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6131213</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303002</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6130247</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302829</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.612969</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">6.511656934752e-3 -5.781181600901e-3 1.045373518058e-3 1.015729746000e-2 -7.997431033599e-3 -4.710709066704e-3 -2.221946210775e-2 2.581165227656e-2 -1.716412790561e-2 6.907744850995e-3 -2.129259915527e-3 -9.675711548273e-3 -1.233712035313e-2 1.953145979393e-2 -1.476736567815e-2 1.947424726590e-2 1.048059505700e-2 4.554686608432e-3 2.632744955402e-3 1.504986099516e-2 -3.815356750956e-3 -2.410610741315e-2 1.385587197760e-3 -5.209184565085e-3 -1.226733472422e-2 1.697875977666e-2 -1.176563729896e-2 -7.988413032089e-3 -4.702515914168e-3 -1.696150831750e-2 1.293902135613e-2 1.143520257781e-2 1.486050546653e-2 6.951256259570e-3 5.340593283278e-3 2.087313651806e-3 7.292798203396e-4 1.381050369449e-2 6.275640003514e-3 -1.748615279065e-2 8.219063901364e-3 2.405456878345e-3 -7.901498048052e-3 -8.641747490702e-3 -2.072978947282e-2 8.656262402439e-3 1.543727511680e-2 -5.753072606372e-3 -1.431504270381e-2 1.346412261924e-2 
2.121834498753e-2 2.177425840571e-2 -1.165505543160e-3 -1.042173863553e-3 2.123577599605e-2 -2.235599833678e-3 -3.829502087512e-3 -2.487309530618e-2 -4.689099390384e-3 1.131425516272e-2 1.421696717690e-2 2.559890134016e-3 -2.844079078846e-3 -1.592230411173e-2 -1.252841129969e-2 -4.919244100784e-3 2.999206205444e-2 2.474866313080e-2 -5.949054755581e-4 -1.273499349195e-2 -3.286519315085e-3 -1.799582924777e-2 7.779169658144e-3 1.578271213541e-2 -6.698017027666e-3 1.160571374961e-2 -5.381247588109e-5 -1.504280686181e-2 -4.557342486411e-2 1.877993379413e-2 4.693356023681e-4 5.391532147465e-3 1.363378021350e-2 -5.301811799949e-3 1.921513189244e-2 2.640829028517e-2 -1.911080799081e-2 -1.913378637792e-2 1.193985037638e-2 2.851787887706e-2 2.137769816551e-2 -4.409368989220e-4 1.620109834277e-2 9.202984801822e-3 2.300591425734e-3 -1.432829586010e-2 -8.806072642063e-3 1.752163167306e-2 1.095833249194e-2 -3.838856243597e-4 -4.519253762377e-2 5.027081567703e-3 -2.222313244739e-2 2.208299869850e-2 -1.486021054684e-3 
-8.662657910722e-3 -3.414346848069e-2 -8.721962802495e-3 1.378924668727e-2 -8.891928010580e-3 -1.000477108229e-2 8.458092630270e-3 -1.289101869774e-2 -2.169191450401e-3 6.973473242982e-3 -9.136345288138e-3 -3.402341529322e-3 -1.216857474596e-2 -3.774976108270e-3 1.221980244755e-3 -8.485967601400e-3 3.280209987710e-3 -3.321422240703e-2 -7.522206546421e-3 6.006077116705e-4 -9.664386603779e-3 9.221586860949e-3 5.406006994779e-3 -1.356918171919e-2 -2.443589907572e-2 6.030974218243e-3 -1.210266415369e-2 9.497578049991e-3 -2.262134073827e-2 1.142725559463e-2 -7.169618643869e-3 -3.061294964490e-3 -5.061396440825e-3 -3.627214687914e-3 4.860043600397e-3 -3.224177969171e-2 1.713393960481e-2 7.764353327500e-3 1.158639360031e-2 1.139856094311e-3 1.907003520211e-2 -1.571808816054e-3 -2.372441112773e-2 7.976586948241e-3 2.904968274551e-2 1.401179049173e-2 -3.510688024166e-3 1.714569195168e-2 -5.212479193051e-4 3.509364242664e-3 4.174314234886e-4 2.764238551388e-2 1.070427228811e-2 -1.442305551243e-2 -1.101892367360e-2 
-6.160503326472e-3 9.817447791068e-3 3.019713296531e-3 1.596565216473e-2 1.121353040125e-2 -1.139032651003e-2 -9.934948623934e-3 -1.082455246832e-2 5.156435858952e-4 -2.051220968293e-2 -6.061768134228e-3 1.490981936825e-2 -3.653983039360e-2 -9.312674293393e-3 3.735480467784e-2 1.125107653785e-2 8.187630798241e-3 8.081257754278e-3 -1.154010546723e-2 3.156028681782e-3 3.399143338832e-2 -1.401139273002e-2 -4.917181913917e-3 -2.928000399881e-2 1.785266612055e-2 1.318292836159e-2 1.331575241910e-2 2.333071453760e-2 -1.202277099711e-2 -1.422058007238e-3 -2.450978618838e-3 -9.707084651913e-4 -1.177072681562e-2 -1.846463419617e-2 -1.122707896966e-2 -1.033549607909e-2 3.257197010555e-2 -4.158333222919e-3 -1.892772116229e-2 -1.130764811882e-2 -3.916530274300e-3 1.070100965047e-3 -2.158849832207e-2 -3.071088390577e-3 -4.005694027453e-3 1.770728175567e-2 1.254379546992e-2 -3.306516327241e-3 -1.014937644182e-2 -3.471372714747e-3 -2.119923242683e-3 1.933720087254e-2 2.188616878638e-2 2.186272556116e-2 -4.234454206436e-2 
1.203563692868e-2 -3.032635266530e-2 2.134549406240e-2 -1.225669478138e-2 4.095033236312e-2 -8.375488160427e-3 -9.368091927640e-3 -1.135879013520e-2 -2.875253173080e-2 1.028020701587e-2 3.478598914925e-2 2.896935606418e-2 1.068870988616e-2 2.718869337978e-3 9.080550258724e-3 9.458918559454e-3 9.168147843584e-5 -1.769176619463e-3 -1.371106643783e-2 1.178902060214e-2 7.410821509718e-3 -4.406104121459e-3 -2.525159050487e-2 1.512073388748e-2 -8.884618767600e-4 2.592193426496e-2 -3.483996290459e-2 -1.431716454853e-2 -9.861695112468e-3 1.333577236375e-2 -3.545620082109e-3 -1.099887466122e-2 6.740909068682e-3 -4.340212831452e-3 1.962719983611e-3 6.999756861346e-3 -2.740397513249e-2 -1.867258657441e-2 2.741229861702e-3 -5.638330968094e-3 1.331498795332e-2 1.216318011088e-2 -1.320067576991e-2 -2.470055395315e-2 4.853203210841e-3 -2.463369514711e-3 -9.943845630792e-3 -4.331153349830e-3 -3.306994267674e-3 -1.970845209014e-2 4.447421047518e-3 -1.749946736346e-2 1.635631933133e-2 -4.236764881700e-3 -3.771651660548e-3 
-1.443665879852e-3 1.811193086344e-2 -7.437279674274e-4 -9.188819222759e-3 -1.102839385049e-2 2.671946095456e-3 -3.457822754393e-3 -1.546502819809e-2 -8.589454360370e-3 -2.981057822177e-3 2.326528615025e-2 1.950979847901e-4 9.446777439788e-3 1.948463758204e-5 -8.798989611236e-3 1.157820308449e-3 1.462137998118e-3 -1.443324647004e-3 -2.489973305581e-2 -1.601043545598e-2 2.315409331948e-2 -6.327939745518e-3 1.701169422444e-2 2.200125702656e-2 -1.086680658378e-2 -1.029503503623e-2 1.086311085045e-2 -6.060987956363e-3 2.690250582701e-3 2.528302461425e-2 2.448503986155e-2 -3.556061186295e-2 1.958849426164e-2 -1.011222711613e-2 2.251578612125e-2 1.531365994861e-3 8.284548560564e-3 -4.090374510007e-3 1.107502392143e-2 -5.608752438403e-3 7.305600493280e-3 2.167068217112e-3 -1.640659530219e-2 2.055839253971e-2 -5.809869866305e-3 -1.114560483617e-2 2.376054536131e-3 4.749161565571e-3 2.330847364102e-2 -1.585634820679e-3 -6.770096016071e-3 1.457554126088e-3 2.105192688569e-2 3.074680118518e-3 -1.044118369371e-2 
-5.078612720633e-2 1.260589611316e-2 -1.976109583578e-2 3.128886332160e-2 9.830673610030e-3 2.487004175021e-2 -1.663050177605e-2 1.406575377290e-2 -2.155386326204e-2 -1.187104507816e-2 2.193222016868e-2 6.815942325950e-4 -1.580696011278e-2 -1.224715602161e-2 -3.183418978708e-3 -9.290054565325e-3 8.676106847097e-5 8.362240451779e-3 3.124371886544e-2 -8.276982201308e-3 -3.194618222334e-4 4.337395519687e-3 1.543069895458e-2 -2.541808240596e-3 1.203126068709e-2 -9.547911314025e-3 1.523564726312e-2 2.149861390441e-2 -9.507855896496e-3 -1.917934371070e-2 7.844903028351e-3 -1.482902482467e-2 -1.475251064610e-4 -1.148928353711e-4 1.636137145489e-3 9.346493377728e-3 -9.992008007632e-4 -5.760225906754e-3 -1.450720126272e-2 5.032219608629e-3 -1.306610234917e-2 -8.068814214754e-4 -5.874073681644e-3 -2.275269580724e-2 -3.052872852268e-2 1.028322182804e-2 -9.215815255618e-3 3.870324036721e-4 -1.801800007149e-2 -3.719211701478e-3 2.066040775304e-2 1.363630439383e-2 -2.910227546972e-3 8.355084930687e-3 -3.277222266505e-2 
-3.559731261692e-3 -5.478395516596e-3 2.787352849408e-3 -2.256530534182e-3 -3.620918776400e-2 -1.189278802597e-2 -2.010092405519e-2 4.654795429003e-2 -3.144087424868e-3 -2.412607845217e-2 3.297213358150e-3 -1.492259175235e-2 -4.272832702457e-4 2.306831777789e-2 -3.579395625801e-3 1.934415876142e-2 -2.047138711105e-2 5.288032701328e-3 5.990053065631e-3 9.561449819702e-3 -3.331744207054e-3 2.281417407844e-3 -3.514919523015e-2 2.064376096766e-2 -2.332963796429e-2 3.931700838110e-3 1.224811812321e-3 -4.940070219227e-3 7.946817457389e-3 -4.951919026237e-3 1.599469426776e-2 8.550354177799e-3 -1.610571134528e-2 -5.641548185073e-3 4.438024616260e-3 2.590654345740e-2 -1.042148003174e-3 -2.890631165304e-3 -1.708974621831e-3 -1.213941202141e-2 9.334031379327e-3 -1.248888664082e-2 1.515163751221e-2 -2.430137677504e-3 2.934438428922e-2 2.150073815856e-2 6.914842916811e-3 -1.288380755713e-2 -3.442249379128e-4 7.615562632348e-3 -9.653315257872e-3 5.053495263841e-3 -6.749801863026e-3 -1.923857231857e-2 3.011706845840e-3 
5.886267920120e-3 7.524134948400e-3 1.642067154841e-2 5.649609854146e-3 -1.582456159409e-3 -1.071763570143e-2 1.645699207493e-2 -1.635977917380e-2 2.125668557705e-3 -2.047625175909e-3 2.640906170912e-3 1.152683994568e-2 7.621669788156e-5 1.536445632675e-3 2.054888532690e-2 -6.312118687835e-3 1.113109235975e-2 6.580186679483e-3 1.015001909108e-2 -2.858836320548e-2 -1.342962629263e-3 4.520787598196e-3 5.627719766624e-3 4.788709620084e-3 -2.333127829223e-4 -2.362345498473e-2 1.044723063904e-2 1.939001915483e-2 1.454082334391e-2 6.055419854041e-3 2.893877735395e-2 -1.536372308482e-2 -2.922523050272e-2 8.104846578317e-3 -4.442129372093e-3 -1.932976159726e-2 2.096253182429e-2 1.636863556468e-2 -1.211296253390e-2 -1.498516287284e-2 1.419341038977e-2 9.020147330431e-3 -1.128579639748e-2 -2.586760837005e-2 -1.188693298579e-2 -1.127544889119e-2 3.738348311846e-2 1.971745891468e-2 -2.967556447413e-2 -1.183817384016e-2 2.447108767837e-2 2.129755272879e-2 1.848742669821e-2 1.665051216920e-2 1.391380484702e-2 
-8.161860778856e-3 1.961880665357e-2 -1.205901067002e-2 2.280959062816e-3 3.221357067413e-2 -2.068943802634e-2 -1.063717468577e-2 5.080968187812e-3 -7.078488727090e-3 1.550136984789e-2 3.649450213751e-3 -3.660763247069e-3 -1.738073190609e-2 5.675956353652e-3 1.361223302373e-2 3.133124433756e-2 -7.816031773679e-3 1.641666511204e-3 -2.881960301012e-2 2.728163121920e-2 -9.668910783154e-5 2.224389174333e-2 1.088019240623e-2 -1.087084322990e-2 -2.103747747968e-2 -8.933457939527e-3 1.451758873933e-2 1.747037743621e-2 -2.276372212223e-3 -1.186177169944e-2 -1.039769388976e-2 1.626005732896e-2 4.364375699758e-3 -1.390203172578e-2 -1.246256994117e-2 2.156269603851e-2 -1.206597405390e-2 -2.599311926313e-3 2.580659188039e-4 6.870889823969e-4 -4.900528256027e-3 -1.958404530056e-2 -1.214264460946e-2 -1.081955645477e-2 -2.192657707679e-2 4.775706489447e-3 -1.134935075884e-2 1.273538735891e-2 1.948017459452e-2 -1.921145370662e-2 -1.733643479489e-2 8.345364958913e-3 9.631665438760e-4 9.129935117739e-3 4.895763016977e-2 
-3.567884644845e-3 -1.472889388087e-2 3.062260743345e-2 -9.445061366450e-3 -1.317244827486e-2 -2.159208792124e-3 3.187994383752e-2 9.683996225885e-3 -1.890189769481e-2 -4.663085368151e-3 4.755088126525e-3 -8.206343890511e-3 -1.238565094636e-2 1.582594546531e-2 -4.226335486824e-3 1.003144826615e-2 -7.969628069277e-3 -1.346992918108e-2 -1.096794826924e-2 1.212043280935e-3 7.325188181863e-3 -1.568633930458e-2 -2.331538412490e-3 3.627936618618e-3 3.485581422203e-2 -3.092877979246e-3 -1.073185627743e-2 -3.220496227033e-2 7.351995071255e-3 1.539383813818e-2 1.710935118676e-2 -4.036975152378e-3 -3.891833996949e-3 -1.101293481600e-2 -1.716737696978e-3 -9.018020837676e-3 3.645381493588e-2 1.736619337114e-2 2.212654997166e-3 -1.784342089360e-2 8.634155617306e-3 -4.052208766021e-4 -8.279332523518e-4 9.751025284738e-3 -2.012516099762e-2 3.655834200571e-2 1.213489296718e-2 1.104911097739e-2 -2.528138796344e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.589438792048e-2 1.749971783362e-1 -6.136120942500e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.078612720633e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.532963763485e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.078612720633e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016438624376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951643120241e-1 5.088033039947e-1 4.642793734937e-1 7.523453585835e-1 4.551901991183e-1 5.014204988175e-1 1.871540541834e-1 4.882412680950e-1 4.900799916260e-2 3.195058860405e-2 6.185195473365e-3 3.108025954403e-2 4.561621328208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022237664924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023049193054e-1 5.039284051141e-1 4.681474119789e-1 7.630577373842e-1 4.576087280761e-1 4.733720686743e-1 1.831718152754e-1 5.081890949058e-1 4.628107137356e-2 2.658568116868e-2 5.621222398222e-3 3.511088577312e-2 4.885862349604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988206362268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899279557327e-1 5.858780405194e-1 3.927250189553e-1 5.780491768964e-1 4.018518967327e-1 5.360841091154e-1 3.057099290502e-1 5.093500240070e-1 4.938469790536e-2 6.441602905784e-2 6.248334305826e-2 5.643059697999e-2 5.591554425751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033811724200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157159870476e-1 4.987537102790e-1 4.699983034476e-1 7.535394507329e-1 4.938591778927e-1 4.937475089893e-1 1.944808195558e-1 4.545209520605e-1 4.802161858192e-2 2.849575564810e-2 1.240082495724e-2 2.564368427955e-2 4.463393072818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013595170511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949281771191e-1 5.089661561613e-1 4.540805218774e-1 7.585962239804e-1 4.586470740555e-1 5.032737636582e-1 1.874499631040e-1 4.869799692437e-1 4.771374640652e-2 3.089450154747e-2 6.224833363369e-3 2.932017780467e-2 4.652006218915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996664437996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996746930739e-1 5.815395015176e-1 4.006960015539e-1 5.940338390465e-1 3.972918261128e-1 4.895706658135e-1 2.929477362645e-1 5.557074612885e-1 5.672548763130e-2 5.670156620980e-2 5.968352614858e-2 6.235899082650e-2 4.973314250852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983516245940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976497716647e-1 5.840727997825e-1 3.985101508499e-1 5.822412775591e-1 3.879253477305e-1 5.003864290161e-1 2.868943898880e-1 5.637919633924e-1 5.312482776511e-2 4.944384937550e-2 6.513475709389e-2 6.436803011117e-2 4.997265171135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017094336230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910409450077e-1 5.102797797137e-1 4.585084505622e-1 7.591030969399e-1 4.609164486375e-1 4.960285448478e-1 1.915597514216e-1 4.857997199703e-1 4.762219388133e-2 3.151801033111e-2 7.175971943941e-3 3.063884817267e-2 4.690257480066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989085040771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796158425875e-1 5.179423378535e-1 4.558485780384e-1 7.507284924306e-1 4.335057834496e-1 4.970265470793e-1 1.812671238452e-1 5.106369008119e-1 4.718720981068e-2 3.079228437302e-2 3.809845741012e-3 3.409299001653e-2 4.663110473399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998501540184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763215403914e-1 5.201568230272e-1 4.430796601667e-1 7.526707304263e-1 4.526559349786e-1 5.039299553750e-1 1.797489913464e-1 5.021934150735e-1 4.661462794099e-2 3.504122931343e-2 3.356067066991e-3 3.423748253149e-2 4.849508254621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008455733607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948779187135e-1 5.100162658611e-1 4.288847436291e-1 7.451771081257e-1 4.734281159937e-1 5.157738749737e-1 1.904655799680e-1 4.838858517565e-1 4.645249830255e-2 3.485593746252e-2 6.912526030622e-3 2.864716376322e-2 4.907814902670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974160359201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919992648348e-1 5.842368522408e-1 4.061056597945e-1 5.695856836163e-1 3.842428131310e-1 5.399491287494e-1 2.986596229570e-1 5.213564837624e-1 4.936983951085e-2 5.723406763775e-2 6.822183956507e-2 5.248841220991e-2 5.071069119136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019978324966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979878048657e-1 5.064021190810e-1 4.614504974969e-1 7.689387594311e-1 4.526876391408e-1 4.997038116930e-1 1.794622454812e-1 4.915307506502e-1 4.836911960323e-2 3.197821351482e-2 4.153064069439e-3 3.044473565436e-2 4.686956428425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019375941905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998155867005e-1 5.056586724274e-1 4.667506302183e-1 7.584401656428e-1 4.609205325698e-1 4.741681497068e-1 1.841535912546e-1 5.075288519321e-1 4.528739271185e-2 2.707423476656e-2 5.254771269631e-3 3.562583334362e-2 4.869752936135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995859322101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924863485455e-1 5.828505508770e-1 3.947564756895e-1 5.937667400200e-1 4.075734334222e-1 5.331759938970e-1 3.036537535110e-1 4.989121705995e-1 5.056592998219e-2 6.308762480239e-2 5.931373249592e-2 5.856043052963e-2 5.715613772931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034455884821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139242258395e-1 4.993605683978e-1 4.669501116749e-1 7.582235490601e-1 4.791850424837e-1 4.967048230798e-1 1.949342937573e-1 4.646362949116e-1 4.792457943217e-2 2.993664318728e-2 1.081561336987e-2 2.560959811475e-2 4.625054151198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012425059068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955280864472e-1 5.096641131323e-1 4.534435979392e-1 7.544921177698e-1 4.666947805574e-1 5.059719317550e-1 1.849250864883e-1 4.805117602705e-1 4.732515828707e-2 3.306273358223e-2 5.817087038114e-3 2.841161373775e-2 4.657699206297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992457699652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956254395512e-1 5.835908443337e-1 3.879754065290e-1 6.015410705686e-1 3.973089824881e-1 4.977384729572e-1 2.914563500100e-1 5.524982893929e-1 5.856767127951e-2 5.943905537886e-2 5.595072439537e-2 6.039805610511e-2 5.036733666269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977880283706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958586402835e-1 5.847370352743e-1 4.100234465038e-1 5.619371787001e-1 3.930671427542e-1 4.986038498964e-1 2.965357269520e-1 5.577168303687e-1 5.086855631950e-2 4.603270322067e-2 6.958374350795e-2 6.452052553030e-2 4.839490439496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012610519668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910168178305e-1 5.107195190965e-1 4.620708379270e-1 7.475003705520e-1 4.667677961806e-1 4.966736937571e-1 1.980342854831e-1 4.782318151425e-1 4.762487407520e-2 3.062117818404e-2 8.461666486527e-3 2.916464475001e-2 4.572302020268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998395912917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789475871016e-1 5.184472392566e-1 4.485357448642e-1 7.608277913367e-1 4.450066773510e-1 5.056040331001e-1 1.743224763174e-1 5.026046772279e-1 4.798493579223e-2 3.235736253732e-2 2.034933846839e-3 3.480993700654e-2 4.691251717830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000004433077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828052687353e-1 5.161762204509e-1 4.453625186599e-1 7.547807356683e-1 4.514561066856e-1 4.988036375156e-1 1.800016919475e-1 5.050625939512e-1 4.555753129761e-2 3.328366874170e-2 3.344560944670e-3 3.469624804646e-2 4.867365043214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994276017696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786147913723e-1 5.194118408659e-1 4.391714083939e-1 7.479322613570e-1 4.485317621391e-1 5.043460858094e-1 1.811912244612e-1 5.076951863292e-1 4.549360208037e-2 3.306183824963e-2 3.138646788451e-3 3.556670760389e-2 5.012066224560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016727856286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951576699200e-1 5.098223459719e-1 4.539776007170e-1 7.559724114403e-1 4.902218815849e-1 5.010107158802e-1 1.873196241837e-1 4.634967155957e-1 4.664364363900e-2 3.198338607614e-2 8.234856147088e-3 2.664550992668e-2 4.624149520375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010964030559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973692477279e-1 5.083099817553e-1 4.517606260452e-1 7.388239432336e-1 4.720083410788e-1 5.016201416595e-1 1.945346524197e-1 4.839529558287e-1 4.666749436073e-2 3.413501578326e-2 7.326207516066e-3 2.730390447231e-2 4.715151867816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023993576302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981072637151e-1 5.058208913942e-1 4.653226892864e-1 7.743834335282e-1 4.546439833538e-1 4.781249121370e-1 1.781046545547e-1 5.072734454644e-1 4.662889765410e-2 2.652761881345e-2 4.884234994314e-3 3.502509162291e-2 4.914645978390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985302405841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932652043543e-1 5.880276312294e-1 3.846433957092e-1 5.612554104028e-1 4.244647443568e-1 5.445430048558e-1 2.991366126051e-1 5.078137542341e-1 4.701020731205e-2 6.420622244111e-2 6.829344818824e-2 4.979981773655e-2 5.284295241572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973904380029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881446073830e-1 5.896741761363e-1 4.007995198580e-1 5.946099328339e-1 3.648145648423e-1 5.420818946718e-1 2.843437201320e-1 5.297962571910e-1 5.252079188148e-2 5.383830642913e-2 5.412756932911e-2 6.621213286211e-2 5.294090647854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982564628198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996382182190e-1 5.800522219038e-1 4.045920837482e-1 5.833010835969e-1 3.997567002390e-1 5.342397689681e-1 2.960223034516e-1 5.076667451238e-1 4.996475494378e-2 5.697658504814e-2 6.489272409918e-2 5.412867116572e-2 5.133276769065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992993687940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946735530023e-1 5.811710792061e-1 3.976739092388e-1 5.895573702681e-1 4.063829063877e-1 5.320864866266e-1 3.014540459404e-1 5.045275226890e-1 5.043831311100e-2 6.470129091930e-2 6.025845430646e-2 5.490932846122e-2 5.515942778291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032894698293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166124990952e-1 4.966435130782e-1 4.641741123355e-1 7.798913020086e-1 4.628885680095e-1 4.763282710221e-1 1.742397037608e-1 5.021227931094e-1 4.704089072286e-2 2.673405326044e-2 5.925491460187e-3 3.200488099011e-2 4.828861944036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000240234837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770719110765e-1 5.171197628174e-1 4.479966526297e-1 7.549102890296e-1 4.463463680775e-1 4.969101473747e-1 1.823131956391e-1 5.087270091104e-1 4.631952518607e-2 3.388569092703e-2 2.582135150560e-3 3.783505896993e-2 4.822248884836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994403374179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796455239308e-1 5.172209059408e-1 4.566835694987e-1 7.473351958045e-1 4.375349632604e-1 4.945246411147e-1 1.850035943859e-1 5.103262962692e-1 4.695049432279e-2 3.218553468543e-2 4.238925933293e-3 3.587910062897e-2 4.687462840316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011994815444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931832455995e-1 5.098483803699e-1 4.402186522757e-1 7.564613502969e-1 4.709460139804e-1 5.159453335638e-1 1.845157246729e-1 4.774563843694e-1 4.964863516662e-2 3.502106505603e-2 5.321621549165e-3 2.765569430828e-2 4.577271423541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010079285381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975717351761e-1 5.079273754595e-1 4.430835733906e-1 7.596774644353e-1 4.625415080250e-1 5.143614612514e-1 1.797591553877e-1 4.828145995481e-1 4.983964817501e-2 3.361156130100e-2 4.724758303314e-3 2.865457831034e-2 4.551186661758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973336587977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903589864963e-1 5.864902080182e-1 4.018724326389e-1 5.767776344562e-1 3.824395392450e-1 5.382878390719e-1 2.953713535165e-1 5.241586329012e-1 5.080123087026e-2 5.667956857888e-2 6.378676042682e-2 5.528522578501e-2 5.102717597137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995463310448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815466660635e-1 5.156721219306e-1 4.615612018582e-1 7.508478233158e-1 4.471211726652e-1 4.924697380998e-1 1.873566647351e-1 4.939226184383e-1 4.807902713767e-2 3.429473080798e-2 4.847577525025e-3 3.248627287490e-2 4.525769499601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997342074148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835807273580e-1 5.149003456150e-1 4.493719578010e-1 7.591018620850e-1 4.551628693208e-1 4.936740573671e-1 1.806884287599e-1 4.981107710611e-1 4.637090331221e-2 3.175946853533e-2 4.414104083693e-3 3.347886726180e-2 4.672771158743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000217956007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803029054668e-1 5.176266077363e-1 4.494536006735e-1 7.598856324582e-1 4.586272513089e-1 4.976082590359e-1 1.762137469687e-1 4.958476186523e-1 4.626827661650e-2 3.417218817718e-2 2.821393415444e-3 3.359506404899e-2 4.779541144808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996447159633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831549136227e-1 5.165535410284e-1 4.557652868891e-1 7.632166811052e-1 4.439161791453e-1 4.961389697632e-1 1.724590078256e-1 5.013535975032e-1 4.762827096126e-2 3.497149603117e-2 1.964080507181e-3 3.277120787761e-2 4.655392737327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000551380894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831665080578e-1 5.146063503009e-1 4.530584092359e-1 7.662815469555e-1 4.477798354697e-1 4.918945386993e-1 1.756472529278e-1 5.034607197664e-1 4.592612935271e-2 3.426358098434e-2 3.255412872642e-3 3.350659509206e-2 4.770450117910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998189785118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878434820385e-1 5.135492592124e-1 4.523482142421e-1 7.659394215861e-1 4.537645703368e-1 5.028680091942e-1 1.673456842127e-1 4.911691475436e-1 4.841824219584e-2 3.514796759436e-2 2.678516419056e-3 3.213109925083e-2 4.498617129134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001013722598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878535416099e-1 5.131038830071e-1 4.489998256363e-1 7.714478649128e-1 4.560601142329e-1 5.040025893277e-1 1.675343430801e-1 4.892409831295e-1 4.844971112409e-2 3.548286886300e-2 2.014083634682e-3 3.165698190504e-2 4.516693213505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992074990018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803159899406e-1 5.168227492791e-1 4.533950843027e-1 7.473768024833e-1 4.467263374816e-1 5.007020649848e-1 1.882191933533e-1 4.936633166991e-1 4.871870031057e-2 3.530463914884e-2 3.802817091345e-3 3.151795882259e-2 4.550933611971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013133384209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929303673388e-1 5.095958612153e-1 4.812311589740e-1 7.416077387929e-1 4.406327991734e-1 4.634674491710e-1 1.995126911379e-1 5.221471305324e-1 4.543422491884e-2 2.474968683154e-2 8.193812463334e-3 3.558544639589e-2 4.804501726406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999842941754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785600093789e-1 5.178471196052e-1 4.463972320194e-1 7.599992710232e-1 4.475362519424e-1 5.018776818952e-1 1.766145378017e-1 5.046471899583e-1 4.719361197117e-2 3.344288156790e-2 2.516482470980e-3 3.571890637548e-2 4.749176574456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993411762366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804778001256e-1 5.184834856588e-1 4.492290613717e-1 7.455415609412e-1 4.492930881348e-1 4.983751707754e-1 1.842716376487e-1 5.036508145992e-1 4.693427894141e-2 3.281314231991e-2 4.456219428502e-3 3.266653860231e-2 4.721896381905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014929270651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994897896627e-1 5.052468372058e-1 4.939003798218e-1 7.365054290270e-1 4.489814432923e-1 4.524942858633e-1 2.033672016850e-1 5.136034789421e-1 4.499583041650e-2 2.463180426481e-2 9.805523393984e-3 3.476457243306e-2 4.714269464222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994964685924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766238022034e-1 5.187193217784e-1 4.482207169822e-1 7.429203438640e-1 4.422190892499e-1 5.058549504919e-1 1.913187163061e-1 5.020644523093e-1 4.854244852847e-2 3.553792949812e-2 4.442004106437e-3 3.265607786860e-2 4.584483273763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991503408716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759817744162e-1 5.215308736992e-1 4.400326505981e-1 7.491461309953e-1 4.416395879262e-1 5.068552221571e-1 1.784703857483e-1 5.126120290351e-1 4.776143006378e-2 3.284437471887e-2 2.604106921275e-3 3.390029015989e-2 4.812455227695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998232122152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751884852568e-1 5.203704857732e-1 4.496909179534e-1 7.509124228905e-1 4.370052194944e-1 5.014826550769e-1 1.794797156100e-1 5.149110762031e-1 4.727744461101e-2 3.248300078550e-2 2.552169225393e-3 3.874944612655e-2 4.812908314545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024886029692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063535024400e-1 5.001953624257e-1 4.810665478375e-1 7.700443074638e-1 4.525411174010e-1 4.630514380841e-1 1.819614045741e-1 5.075478701883e-1 4.565804400151e-2 2.606203811814e-2 7.490461687990e-3 3.530658770912e-2 4.760734776092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996808198052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794688187095e-1 5.179361081120e-1 4.496028198158e-1 7.581765227834e-1 4.475998422747e-1 4.995766923412e-1 1.791410285518e-1 5.022100650607e-1 4.677595006732e-2 3.395002063355e-2 2.723826469912e-3 3.229773210100e-2 4.734877113073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995417652897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826399588401e-1 5.164879901224e-1 4.472539907893e-1 7.579209243828e-1 4.487754271705e-1 5.029358463492e-1 1.772460856511e-1 4.998019015759e-1 4.767766327111e-2 3.360011636970e-2 3.267960091150e-3 3.133661473085e-2 4.647317355337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003117470134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841687091814e-1 5.149662153330e-1 4.544233384064e-1 7.518250806841e-1 4.470106448411e-1 4.996553405762e-1 1.795044611070e-1 5.032679341964e-1 4.816684300878e-2 3.310083202685e-2 3.706912506367e-3 3.677766460085e-2 4.654349366577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021914561094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031053791886e-1 5.035021449104e-1 4.910303746234e-1 7.529851766234e-1 4.541890456175e-1 4.553701829438e-1 1.926716065139e-1 5.084378285075e-1 4.489931215456e-2 2.439721709080e-2 8.835826499654e-3 3.512031495287e-2 4.737015146741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995093513366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824609535047e-1 5.161304626157e-1 4.521717814720e-1 7.549218178964e-1 4.466324683462e-1 5.012060612126e-1 1.791769803333e-1 4.981527008122e-1 4.812056653510e-2 3.467968892960e-2 3.300568690164e-3 3.200207717971e-2 4.613738583825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995224767414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839304685452e-1 5.164571967969e-1 4.505101700806e-1 7.644876467593e-1 4.529837105659e-1 4.970453910260e-1 1.694641018978e-1 4.991072806616e-1 4.670323936198e-2 3.270636009616e-2 2.124295380418e-3 3.232142570615e-2 4.738348053612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993341355855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796915167958e-1 5.183000531630e-1 4.517622298527e-1 7.525878479774e-1 4.498899883483e-1 4.945597546702e-1 1.810403215298e-1 5.017615454405e-1 4.728084022599e-2 3.217289282361e-2 4.030726114355e-3 3.369176051195e-2 4.657187840149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995788812900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808450325135e-1 5.164294021695e-1 4.670077885581e-1 7.464933767121e-1 4.472999005878e-1 4.850958269667e-1 1.911720092171e-1 4.954135728757e-1 4.768993096495e-2 3.369192918034e-2 6.232383964446e-3 3.325962303241e-2 4.515803615783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011883185233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933544807697e-1 5.092488010418e-1 4.796769487521e-1 7.522453308598e-1 4.504416304059e-1 4.622785189622e-1 1.914883910843e-1 5.126097570713e-1 4.494482921849e-2 2.566838365354e-2 7.853703235791e-3 3.414266359591e-2 4.792974658211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996009930421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811508906583e-1 5.170551936715e-1 4.468935748676e-1 7.507663488287e-1 4.534243632589e-1 5.044877946445e-1 1.810462590302e-1 4.963482351533e-1 4.768380119997e-2 3.440301169457e-2 3.735008277088e-3 3.306660950571e-2 4.594883963107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997356982964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816703853437e-1 5.169112049138e-1 4.475895693837e-1 7.688717675296e-1 4.515816997457e-1 5.028761998448e-1 1.696944574951e-1 4.962359310386e-1 4.837888964369e-2 3.363962684880e-2 2.068953318016e-3 3.164337839871e-2 4.619491946014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001611232501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778587040557e-1 5.188112816963e-1 4.567551932027e-1 7.550687638592e-1 4.501183144501e-1 4.897352341252e-1 1.837398217850e-1 5.025138007024e-1 4.590325793537e-2 3.512932817095e-2 4.153939036608e-3 3.404002400434e-2 4.778356947733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003386353344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846334090739e-1 5.146204279459e-1 4.522517528656e-1 7.577176528472e-1 4.544655010105e-1 4.928071932784e-1 1.785145862140e-1 5.015868203526e-1 4.621555942360e-2 3.297104556735e-2 3.709418693563e-3 3.632110165377e-2 4.757188441733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994785824094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778286996094e-1 5.186424569020e-1 4.448457210026e-1 7.509974539584e-1 4.394700087045e-1 5.073692455483e-1 1.812062644266e-1 5.070360297019e-1 4.823962568737e-2 3.418966245832e-2 2.917640681235e-3 3.536774484099e-2 4.667527057222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017571510192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975328078980e-1 5.075166638480e-1 4.397971506435e-1 7.613395751871e-1 4.726899509402e-1 5.122447425617e-1 1.847809057061e-1 4.794203826286e-1 4.824236810501e-2 3.429276709219e-2 5.490842883728e-3 2.698307429269e-2 4.724027840542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984896867037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891379824217e-1 5.872742080387e-1 3.866031096850e-1 5.845430866376e-1 3.905913654989e-1 5.493361560472e-1 2.945968189187e-1 5.196714337622e-1 5.175693486469e-2 6.004914684397e-2 6.083271245173e-2 5.667499393118e-2 5.382891793519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018068523942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937232536987e-1 5.089771690952e-1 4.857015579844e-1 7.450442446988e-1 4.496720673535e-1 4.607157913275e-1 1.979564548663e-1 5.118237452061e-1 4.518020509630e-2 2.453191205984e-2 8.543606507561e-3 3.856326454236e-2 4.763525150521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013615636106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899973322997e-1 5.133244101593e-1 4.704678587634e-1 7.656851031511e-1 4.343931188323e-1 4.757387676972e-1 1.722483793209e-1 5.262836599361e-1 4.697985540402e-2 2.605860547123e-2 4.057952228565e-3 3.879984105168e-2 4.958075179012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978459674272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932623193764e-1 5.865489542696e-1 3.802996211020e-1 5.783919234718e-1 3.959653568256e-1 5.500023935730e-1 2.931865552410e-1 5.205428159112e-1 5.026607406281e-2 6.081586993541e-2 6.426909097622e-2 5.180737726410e-2 5.310132226247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016148165167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961424925528e-1 5.073304491457e-1 4.446708029452e-1 7.561170765447e-1 4.796706704502e-1 5.073678429066e-1 1.914887622303e-1 4.728555775721e-1 4.676511053117e-2 3.397143614582e-2 7.010261566232e-3 2.593493464690e-2 4.682274792890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012155666597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927484992911e-1 5.089993743249e-1 4.627279512384e-1 7.602900278066e-1 4.591924252051e-1 4.960073058935e-1 1.872684999762e-1 4.836581972831e-1 4.836439552320e-2 3.090015941471e-2 7.634684244832e-3 2.877229665245e-2 4.559184974306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995152290484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785971696362e-1 5.188765196139e-1 4.411162548052e-1 7.526280804711e-1 4.536908135970e-1 5.027672523311e-1 1.774120052140e-1 5.050581913332e-1 4.596162269023e-2 3.308862934645e-2 2.912209247307e-3 3.401994777142e-2 4.902359442654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995810336320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795061389171e-1 5.176312892531e-1 4.411800482563e-1 7.539770941762e-1 4.591174847601e-1 5.023615861593e-1 1.792903267400e-1 4.993318316844e-1 4.557777192037e-2 3.326430964526e-2 3.852498114828e-3 3.248155624846e-2 4.823840044425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014853419171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000879182383e-1 5.073282300398e-1 4.618746105342e-1 7.518094334732e-1 4.600564009769e-1 5.083490996712e-1 1.839499370357e-1 4.788703792609e-1 4.970562038247e-2 3.517655742763e-2 5.480373304732e-3 2.729246666863e-2 4.487239215761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038094035772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128788735693e-1 5.029172830733e-1 4.773844744172e-1 7.588530954386e-1 4.974281421128e-1 4.901555072461e-1 1.871218522914e-1 4.508048700201e-1 4.832541865603e-2 2.892503371034e-2 1.302476759720e-2 2.461872211199e-2 4.565599552777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974316588615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968565092665e-1 5.872763452864e-1 4.174878414053e-1 5.502329889425e-1 3.965432530840e-1 5.066363655370e-1 2.885446414553e-1 5.551474766941e-1 4.995229658371e-2 4.310524419663e-2 7.100267500486e-2 6.378938336425e-2 4.774156779457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996997508195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977867953661e-1 5.830770113453e-1 3.770623716918e-1 6.071984599914e-1 4.060262582672e-1 5.112972588496e-1 2.881830668103e-1 5.410162451242e-1 6.087981611187e-2 6.588939835950e-2 5.074035165623e-2 5.796018179190e-2 4.988029282927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023809163158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018775411424e-1 5.056521443496e-1 4.608392636090e-1 7.593958492661e-1 4.551962109430e-1 5.060849151189e-1 1.783620433894e-1 4.914645612161e-1 4.961695788421e-2 3.452032558365e-2 3.406472767094e-3 3.001458276016e-2 4.737829512832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990451601785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994100754630e-1 5.806564605343e-1 4.065675701169e-1 5.955756281292e-1 3.778740080195e-1 5.331634948463e-1 2.958336467207e-1 5.224595002604e-1 5.260449471792e-2 5.507540029117e-2 5.744224687968e-2 5.992080990694e-2 5.386826589893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979550301188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893865321974e-1 5.876780646118e-1 3.841886531822e-1 5.529292156850e-1 4.234498488104e-1 5.425733907072e-1 3.067095518126e-1 5.078963788450e-1 4.660630785816e-2 6.456936907538e-2 6.882162993469e-2 5.109759193388e-2 5.364376653385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020441364976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012067029877e-1 5.049287670767e-1 4.640593290768e-1 7.678062773623e-1 4.534966663545e-1 4.783348001053e-1 1.787901459811e-1 5.092544800873e-1 4.632083508763e-2 2.692544867312e-2 5.157119361839e-3 3.519285924098e-2 4.896793358115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994718863746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794065214726e-1 5.170608140952e-1 4.580117660002e-1 7.530598888320e-1 4.422895550724e-1 4.935394954970e-1 1.809744779009e-1 5.056553244487e-1 4.752397983397e-2 3.057307607663e-2 3.757486201850e-3 3.640254433165e-2 4.646393398316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977960049132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888849571046e-1 5.895601616161e-1 3.881400665944e-1 5.569991745175e-1 4.195424032156e-1 5.467085371461e-1 2.941309398246e-1 5.157425499048e-1 4.692994584450e-2 6.051014070487e-2 6.858605907154e-2 4.948345198268e-2 5.274166160434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998824965047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.031779421886e-1 5.785946773671e-1 4.002120193929e-1 6.015610570958e-1 3.958499438851e-1 5.322030609668e-1 2.926702233756e-1 5.124917044987e-1 5.195826312172e-2 5.844832954228e-2 5.666456827113e-2 5.932193203299e-2 5.567124330806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018932437430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025487469308e-1 5.033953451836e-1 4.919809289219e-1 7.551547528532e-1 4.506549873538e-1 4.515371845262e-1 1.901900035981e-1 5.130370421590e-1 4.523559098067e-2 2.475258871471e-2 7.512536687495e-3 3.532503975248e-2 4.760768976819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995425802708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851776607694e-1 5.155093357214e-1 4.523245301340e-1 7.527333681499e-1 4.494698054925e-1 4.946422875082e-1 1.793391475899e-1 5.034894754096e-1 4.672607218610e-2 3.170651434556e-2 3.813580983230e-3 3.355601427328e-2 4.693801014474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973722284704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847848648810e-1 5.925076447154e-1 4.018233934223e-1 5.572512160033e-1 3.932187459721e-1 5.406736931787e-1 2.976088895429e-1 5.275206054097e-1 4.827488273539e-2 5.743108305227e-2 6.824967190129e-2 5.325316325842e-2 5.112443063157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027872746464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022110679438e-1 5.083480492755e-1 4.354363100279e-1 7.713583863701e-1 5.073048644317e-1 5.185942494642e-1 1.741754913696e-1 4.505763048710e-1 4.883415352397e-2 3.201917025963e-2 9.553900856501e-3 2.319471603012e-2 4.626608203985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995019616561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784396247832e-1 5.176305581572e-1 4.556406514431e-1 7.456225539924e-1 4.397902248346e-1 5.063449479872e-1 1.861695889402e-1 4.988283350683e-1 4.983452783026e-2 3.591468997208e-2 3.102666502105e-3 3.240142551696e-2 4.529982153309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990014858859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780033783124e-1 5.187345632840e-1 4.481642908312e-1 7.515182171003e-1 4.439968517734e-1 5.033326625021e-1 1.779561726486e-1 5.048897197518e-1 4.755924957072e-2 3.310236861567e-2 3.144293757108e-3 3.316769293246e-2 4.644539777936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034904135421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186761798375e-1 4.967726864654e-1 4.780818911753e-1 7.452845154257e-1 4.847323971322e-1 4.835103066331e-1 2.046999908650e-1 4.638163400434e-1 4.775107990697e-2 2.569093818787e-2 1.384295997347e-2 2.771917293521e-2 4.432567683936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984690104766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.825073580161e-1 5.887333794805e-1 3.889676886091e-1 5.864666227662e-1 3.929308186864e-1 5.375412985950e-1 3.024608368563e-1 5.160790236365e-1 5.073743927704e-2 6.275960036642e-2 5.818377231581e-2 5.961191592382e-2 5.771035023712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022166468379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048705781459e-1 5.033216128996e-1 4.727125801784e-1 7.618737371410e-1 4.584284123678e-1 4.694487238471e-1 1.836460816577e-1 5.058413368042e-1 4.584928434590e-2 2.667804763515e-2 5.742059824962e-3 3.510052346130e-2 4.865349007036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016947625364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988619220950e-1 5.053303054094e-1 4.683513837968e-1 7.518397878544e-1 4.495218011474e-1 4.908454299033e-1 1.955498676957e-1 4.945686706229e-1 4.783080861773e-2 3.029220023563e-2 6.862576407095e-3 3.145433217628e-2 4.563853940207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011314789872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926430950087e-1 5.090083152141e-1 4.614695882778e-1 7.511270920151e-1 4.467527009274e-1 4.927615063125e-1 1.978677704426e-1 4.961493858847e-1 4.791717447711e-2 3.025723556171e-2 7.805797255374e-3 3.148384668944e-2 4.607128180563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994486777116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998561871615e-1 5.784910790585e-1 4.063888382767e-1 5.845277043491e-1 4.009937150491e-1 4.693751833816e-1 3.023916758281e-1 5.642460392599e-1 5.334458036186e-2 4.895012817581e-2 6.740299555601e-2 6.682965938261e-2 5.168899127563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996420700844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.074698221768e-1 5.752725263724e-1 3.995003652475e-1 6.037773815480e-1 4.090320301999e-1 4.687511033962e-1 2.951559284149e-1 5.530092153890e-1 5.581651070617e-2 5.383749233898e-2 6.049241546024e-2 6.318153947277e-2 5.112437012102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008624188409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931753525078e-1 5.089586281531e-1 4.592344850378e-1 7.516586859309e-1 4.445241371753e-1 4.963380289228e-1 1.956156891963e-1 4.949963598468e-1 4.841302911500e-2 3.217940805918e-2 6.475490096937e-3 3.125202024649e-2 4.580287412108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013903767185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887239770519e-1 5.131539538272e-1 4.670323096428e-1 7.542079340092e-1 4.439844888811e-1 4.790951272576e-1 1.850019711585e-1 5.204344404514e-1 4.596192340383e-2 2.609878250345e-2 5.445492653493e-3 3.574741758823e-2 4.901594875621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998887810253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765375955398e-1 5.198525367152e-1 4.323479234752e-1 7.561704963221e-1 4.496807329634e-1 5.108973272874e-1 1.800088863870e-1 5.058064167191e-1 4.715095177685e-2 3.404165097395e-2 2.923365364394e-3 3.497750818395e-2 4.849241854414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995363685917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763773676320e-1 5.201844532458e-1 4.473508704899e-1 7.535190789653e-1 4.447856031767e-1 4.988331322133e-1 1.803929274858e-1 5.069326237521e-1 4.660153904971e-2 3.371831875614e-2 3.478096573651e-3 3.473495255540e-2 4.845472202103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017302326696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968565003971e-1 5.070784171137e-1 4.654327529378e-1 7.620312594069e-1 4.467209517420e-1 4.799191691248e-1 1.824370534250e-1 5.152034230141e-1 4.599850307223e-2 2.675034449015e-2 5.203627727787e-3 3.491451905269e-2 4.875580519138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994774169856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767783782990e-1 5.200600508927e-1 4.465868926268e-1 7.529585416631e-1 4.440227384286e-1 5.074835653283e-1 1.776916579824e-1 5.042882166552e-1 4.826825937502e-2 3.412295445732e-2 2.434456291993e-3 3.326007410764e-2 4.681838374825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993390212875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761982538623e-1 5.195993734572e-1 4.463669810406e-1 7.514368352558e-1 4.387558545302e-1 5.034094646581e-1 1.801841383863e-1 5.124841305540e-1 4.753277586816e-2 3.330635702167e-2 2.853238710816e-3 3.379195294905e-2 4.747085658069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997900166874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787926561849e-1 5.175621152618e-1 4.492570180543e-1 7.617192111711e-1 4.444091768420e-1 5.009759802999e-1 1.752480795596e-1 5.055077752215e-1 4.697175227073e-2 3.308813300394e-2 2.379081757762e-3 3.463492514318e-2 4.735426210333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997528903559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813940377467e-1 5.170769907503e-1 4.456351479935e-1 7.621826167428e-1 4.433807105677e-1 5.058513370467e-1 1.708598156557e-1 5.076758519245e-1 4.682076026106e-2 3.267816912360e-2 1.684289678988e-3 3.437788116649e-2 4.791129490094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020758227680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994349934728e-1 5.055227848124e-1 4.676667369998e-1 7.619712909161e-1 4.581583236904e-1 5.006445609070e-1 1.812693179987e-1 4.820503524681e-1 4.957154029387e-2 3.473413250546e-2 5.597425850677e-3 2.858967695197e-2 4.554709081273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993690452225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776265013909e-1 5.180788745529e-1 4.358355284818e-1 7.526098527416e-1 4.555744938721e-1 5.121031889133e-1 1.812106838415e-1 4.961497232330e-1 4.708113051196e-2 3.584739650648e-2 3.223429991835e-3 3.116246281964e-2 4.718718536825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017376365713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005271829025e-1 5.051211542828e-1 4.547877351556e-1 7.495224019768e-1 4.830253151870e-1 5.058799869141e-1 1.920520171333e-1 4.654700656198e-1 4.745914670287e-2 3.304195538549e-2 7.466504436314e-3 2.734146176881e-2 4.568143824794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997566719934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026902791984e-1 5.791143482878e-1 3.898695303297e-1 6.113952505738e-1 3.960765861907e-1 5.077695747556e-1 2.909331270467e-1 5.384143032252e-1 6.070966477744e-2 6.504928195341e-2 5.193191164816e-2 5.345785625388e-2 5.015500569340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015231243048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946511656093e-1 5.100617147523e-1 4.643761336027e-1 7.489955321086e-1 4.666889666592e-1 4.999844667944e-1 1.886403744978e-1 4.798494489510e-1 4.787057701170e-2 3.374037497495e-2 7.019808200597e-3 2.704918916889e-2 4.630349071703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983804978356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931624310076e-1 5.844354710603e-1 4.100383134973e-1 5.733043018160e-1 3.977026378612e-1 5.041181023839e-1 2.932601542345e-1 5.481122973895e-1 5.399220032974e-2 5.266792277408e-2 6.364325546154e-2 6.252798163682e-2 4.683990890360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995891487838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049968900624e-1 5.783523617040e-1 4.115251767250e-1 5.929822001429e-1 3.967581891492e-1 5.042573626321e-1 2.912708097057e-1 5.373671898255e-1 5.627827904038e-2 5.778525078343e-2 5.976026562353e-2 5.678529796683e-2 4.777221447701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017616858216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015762342455e-1 5.037942673134e-1 4.610805330407e-1 7.493999298306e-1 4.868258211977e-1 4.988487964493e-1 1.945041490558e-1 4.613921786890e-1 4.695283555335e-2 3.198962049853e-2 8.663965227810e-3 2.737042227037e-2 4.521810484390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994134055483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836496464343e-1 5.162015203744e-1 4.513234623407e-1 7.581161481027e-1 4.455062550981e-1 4.999309386610e-1 1.739984033334e-1 5.049975831144e-1 4.715224275528e-2 3.126681511807e-2 2.772968217976e-3 3.219580608659e-2 4.702226584645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993173182903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794125041533e-1 5.178643242895e-1 4.381792408499e-1 7.520445310150e-1 4.515420996336e-1 5.064519014355e-1 1.812489686866e-1 5.028724109907e-1 4.603503273412e-2 3.294092911457e-2 3.319021806528e-3 3.273363229725e-2 4.852858589654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994747291780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815506181481e-1 5.176233180108e-1 4.417929640345e-1 7.522896287570e-1 4.555929855758e-1 5.034095206003e-1 1.781235898563e-1 5.006863006649e-1 4.573371068267e-2 3.326404956218e-2 3.418776638762e-3 3.258791084248e-2 4.867391840625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994472813246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798787011995e-1 5.177166356242e-1 4.495216145348e-1 7.553122959311e-1 4.438748016592e-1 5.055752473345e-1 1.768202846466e-1 5.015046468836e-1 4.809969712177e-2 3.367941584544e-2 2.730143026154e-3 3.322456188671e-2 4.653476755269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994276736900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835596268914e-1 5.159970995826e-1 4.502409702015e-1 7.607989504525e-1 4.459792363753e-1 4.973908015831e-1 1.726548215374e-1 5.064300486991e-1 4.651719527747e-2 3.207081415338e-2 2.365220149291e-3 3.260622472298e-2 4.766572727400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995491415453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821189277209e-1 5.168412314595e-1 4.456417290617e-1 7.609225701467e-1 4.496504051647e-1 5.059337478114e-1 1.717032425373e-1 5.018778323725e-1 4.749075405445e-2 3.232743981792e-2 1.800575097905e-3 3.206770028133e-2 4.711525992691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994941258258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812300240872e-1 5.166328024318e-1 4.495768393005e-1 7.581976606601e-1 4.474330190846e-1 5.017749788913e-1 1.764577190340e-1 5.005040293296e-1 4.768122725313e-2 3.286510425024e-2 2.457020433698e-3 3.356314108500e-2 4.656769241712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018857743542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986963085222e-1 5.075056136969e-1 4.797896418668e-1 7.569423959030e-1 4.512075086310e-1 4.659889749740e-1 1.838060527802e-1 5.130009093515e-1 4.536700153937e-2 2.528763141538e-2 5.710112138733e-3 3.658619778548e-2 4.896939493785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997067057417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782378775628e-1 5.186098801700e-1 4.446362844712e-1 7.541267328521e-1 4.480212950886e-1 5.065053619798e-1 1.789758273328e-1 5.032266938435e-1 4.812214712440e-2 3.354952551780e-2 2.706130332432e-3 3.373541158931e-2 4.661388955175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995286504216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816742654800e-1 5.167418224185e-1 4.493425201361e-1 7.586333321635e-1 4.431634742692e-1 5.027021890226e-1 1.754677346848e-1 5.037162684206e-1 4.802435717891e-2 3.371103255276e-2 2.464526596059e-3 3.306283024532e-2 4.658215104781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019672942420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991182386802e-1 5.068945465364e-1 4.519468948801e-1 7.586678429274e-1 4.820218353288e-1 5.009542213858e-1 1.844381484426e-1 4.742186148244e-1 4.722297589476e-2 3.355667463694e-2 6.002022321802e-3 2.768756929375e-2 4.694335726686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993957016005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979353950063e-1 5.836059429572e-1 3.906693547770e-1 5.878822528259e-1 4.089702731237e-1 5.383315303283e-1 2.918308336276e-1 5.110921709058e-1 4.936894644773e-2 6.293936240806e-2 5.995283076524e-2 5.633385516181e-2 5.504426767034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996602350107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757964068640e-1 5.196637582122e-1 4.500700076386e-1 7.570371364776e-1 4.436394795986e-1 4.984607234215e-1 1.804503757522e-1 5.053230227784e-1 4.750947670875e-2 3.379579460404e-2 2.567231346415e-3 3.518157995666e-2 4.710735674774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008463354306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884587615947e-1 5.140769221415e-1 4.715916226685e-1 7.562437667929e-1 4.419147051720e-1 4.700060860894e-1 1.825060523148e-1 5.220234879248e-1 4.585520345759e-2 2.542509481798e-2 5.754324257837e-3 3.544696076207e-2 4.916036631231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974254938353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939918798467e-1 5.874636153310e-1 3.969071111152e-1 5.788464513759e-1 3.848051753370e-1 5.452864163510e-1 2.825027462331e-1 5.266262011846e-1 5.040616092998e-2 5.622699513522e-2 6.227375099913e-2 5.749130362320e-2 5.142713089070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036282738222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168742515430e-1 4.970676280341e-1 4.749831426754e-1 7.694184189842e-1 4.712473439430e-1 4.695924005217e-1 1.822263226679e-1 4.948760870537e-1 4.617501774703e-2 2.675336534790e-2 9.306501618357e-3 2.942115010596e-2 4.834110797942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021240942722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956247206081e-1 5.089156986948e-1 4.486967113954e-1 7.688897907299e-1 4.694033784889e-1 4.994445133747e-1 1.755834304745e-1 4.891939423979e-1 4.720298855800e-2 3.616145151146e-2 5.153153043699e-3 2.908631654562e-2 4.788484689910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006233920812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823530495082e-1 5.142841497018e-1 4.438512781450e-1 7.740043895511e-1 4.535368519549e-1 4.999798886352e-1 1.724251806372e-1 4.997828142670e-1 4.666103752828e-2 3.435462318690e-2 1.658643148772e-3 3.561757032524e-2 4.772444422269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000074100866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795302329696e-1 5.166066202446e-1 4.480279356647e-1 7.529576065403e-1 4.550221438559e-1 4.979198684385e-1 1.831617675719e-1 4.989281009325e-1 4.664868483674e-2 3.512420411320e-2 3.139310946691e-3 3.559927537667e-2 4.740834937508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992551138602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776725648187e-1 5.197155543883e-1 4.462450927676e-1 7.509955937630e-1 4.436580654407e-1 5.082890964535e-1 1.794284186197e-1 5.006904128537e-1 4.917855063214e-2 3.378123509377e-2 2.530116024423e-3 3.419930218603e-2 4.616713555996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985410853732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898668624205e-1 5.862638486637e-1 3.846042465084e-1 5.929813804965e-1 3.916178780697e-1 5.467548973650e-1 2.893694427635e-1 5.210659713929e-1 5.054706653342e-2 6.191460054370e-2 5.863543546680e-2 5.647042273685e-2 5.531880077062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981082591859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953505892940e-1 5.855107509802e-1 3.943126909351e-1 5.783938196367e-1 3.935411775931e-1 5.442913411531e-1 2.896854875062e-1 5.201807735602e-1 5.030958008227e-2 5.820368939987e-2 6.462777108512e-2 5.533103092282e-2 5.134388971063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014485870856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928574895994e-1 5.110258645165e-1 4.764249797689e-1 7.601027833184e-1 4.470788184042e-1 4.657368282224e-1 1.828297910048e-1 5.175247110912e-1 4.593386063071e-2 2.507524037787e-2 5.921222534238e-3 3.528752746979e-2 4.868675391763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996559940783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801048667358e-1 5.174029063632e-1 4.482147175212e-1 7.553430479311e-1 4.480438989656e-1 5.028601992681e-1 1.781859631719e-1 5.025853562236e-1 4.778977395944e-2 3.307442263006e-2 2.552390978499e-3 3.377310899810e-2 4.662928803609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997253206950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794293567980e-1 5.183508131755e-1 4.413631285543e-1 7.565837724754e-1 4.436861101446e-1 5.081296298697e-1 1.763565955740e-1 5.094956581426e-1 4.717299556447e-2 3.293934551123e-2 2.068280809521e-3 3.338775229775e-2 4.828976803292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010947322500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919816943652e-1 5.107928516353e-1 4.428487514977e-1 7.529359233346e-1 4.720922056687e-1 5.111593209559e-1 1.848793257283e-1 4.830957122138e-1 4.775831027965e-2 3.312029731623e-2 5.541213140138e-3 2.788418118807e-2 4.685753517673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995211064905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802782351566e-1 5.176897999209e-1 4.507155302425e-1 7.547755104819e-1 4.409837373164e-1 5.057792088529e-1 1.768774485529e-1 5.038553882236e-1 4.831357003327e-2 3.340504618813e-2 2.787232417696e-3 3.329376535789e-2 4.645659216005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994285701553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833956738556e-1 5.167318350019e-1 4.430961850381e-1 7.501134388587e-1 4.567347907753e-1 5.007567736643e-1 1.804494798638e-1 4.998780648553e-1 4.541742600104e-2 3.282933383425e-2 3.980708168081e-3 3.240889194345e-2 4.849309969330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977170577400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944431270147e-1 5.856702341301e-1 4.324749346554e-1 5.482306919790e-1 3.891861749502e-1 4.946793674943e-1 2.980217208897e-1 5.572428475327e-1 5.003895200785e-2 4.364044529067e-2 7.250598797341e-2 6.453796849467e-2 4.649812498716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017875742909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939483262105e-1 5.111309145106e-1 4.663833370986e-1 7.547452309322e-1 4.692490308478e-1 4.958763645424e-1 1.853819460715e-1 4.797063481446e-1 4.737533766083e-2 3.217847905426e-2 7.321170956196e-3 2.783641614313e-2 4.674284073668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998595567572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774803520231e-1 5.194268316934e-1 4.457242196289e-1 7.593561571600e-1 4.449628606274e-1 5.053014157484e-1 1.751925860142e-1 5.069150075179e-1 4.768961959462e-2 3.434692012349e-2 1.982087901093e-3 3.262523486367e-2 4.759227467557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001837077455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816559183772e-1 5.154707450749e-1 4.523266448700e-1 7.615653461622e-1 4.430920644562e-1 5.008665228074e-1 1.793734178647e-1 5.030108190623e-1 4.778254767966e-2 3.437935707225e-2 3.030989066628e-3 3.304584246648e-2 4.623686249500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995504493836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792549639360e-1 5.174244360299e-1 4.417826173423e-1 7.535354603458e-1 4.536322421237e-1 5.068322756429e-1 1.805654197833e-1 4.970122075750e-1 4.737717254076e-2 3.534453048262e-2 3.321981132249e-3 3.255247453758e-2 4.686871236414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019780113461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966824147813e-1 5.068507712264e-1 4.642887467034e-1 7.693263931977e-1 4.506436382713e-1 5.022508649123e-1 1.781526390457e-1 4.882867815917e-1 4.950359543589e-2 3.334516205172e-2 5.635617219251e-3 2.901204749885e-2 4.580144152528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002183735059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832394103129e-1 5.159093727036e-1 4.529209222722e-1 7.632891187467e-1 4.409517417323e-1 5.063806898944e-1 1.717651248758e-1 5.018194612667e-1 4.947495229977e-2 3.666219873491e-2 1.709743667055e-3 3.263208238714e-2 4.542891616540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997680685387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767215977612e-1 5.191102146363e-1 4.482044693115e-1 7.571540402450e-1 4.485757041496e-1 4.999985145935e-1 1.766367100052e-1 5.059644251647e-1 4.676672788253e-2 3.526005327282e-2 2.646545267950e-3 3.290633836041e-2 4.773534473602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015649384433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919769828546e-1 5.110605709265e-1 4.466844059166e-1 7.573201040249e-1 4.785229306228e-1 5.080132845940e-1 1.828784863474e-1 4.775752213887e-1 4.777826291609e-2 3.379043396067e-2 5.842350079873e-3 2.716725044648e-2 4.703910035452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998755935106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814925660171e-1 5.169823562162e-1 4.441117483034e-1 7.625352707974e-1 4.492608034048e-1 5.029316940291e-1 1.739092990128e-1 5.039099267989e-1 4.669501038469e-2 3.352246021687e-2 1.899581026926e-3 3.339881936692e-2 4.810639953108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997940456805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830085734729e-1 5.154544170572e-1 4.438040395111e-1 7.644318106182e-1 4.512310283321e-1 5.026921437216e-1 1.723673067686e-1 5.026364664667e-1 4.673135185874e-2 3.308748510937e-2 2.117109919114e-3 3.295046082098e-2 4.742826314856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998271704465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810315426235e-1 5.167996277523e-1 4.478530347420e-1 7.559024404527e-1 4.430982247075e-1 5.028377612930e-1 1.791045122045e-1 5.079646614237e-1 4.747350505867e-2 3.175747828653e-2 2.818852245737e-3 3.448035799933e-2 4.714970567575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987518385196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935754403898e-1 5.858020006638e-1 3.980533570773e-1 5.942522967701e-1 3.820668387299e-1 5.402297809097e-1 2.876684155075e-1 5.233136916278e-1 5.153582353134e-2 5.853433398033e-2 5.802291163413e-2 6.055430414484e-2 5.390919022968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974268969734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944185951508e-1 5.862720813833e-1 3.788010033959e-1 5.798504332199e-1 4.016745891087e-1 5.514524691454e-1 2.834787137380e-1 5.219417055258e-1 4.830028129980e-2 6.112625874769e-2 6.357478135076e-2 5.052709851422e-2 5.285095915397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015117735346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925883018943e-1 5.097866853131e-1 4.621144795193e-1 7.691327976060e-1 4.493850625070e-1 4.798903497901e-1 1.757174560724e-1 5.157037774005e-1 4.646696981640e-2 2.654264624154e-2 4.128305260502e-3 3.424520735666e-2 4.941569656858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996095744911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764760721707e-1 5.190357742055e-1 4.524962904540e-1 7.523820868523e-1 4.430527982244e-1 4.982301238447e-1 1.804518644144e-1 5.075066967378e-1 4.733419546016e-2 3.478184935366e-2 2.889620330925e-3 3.453859637786e-2 4.691977648486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021703311356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000342841569e-1 5.061809789380e-1 4.608722885129e-1 7.657089784957e-1 4.564822020952e-1 4.809548270732e-1 1.765086988824e-1 5.113437298418e-1 4.629153765087e-2 2.680368521846e-2 3.793918680678e-3 3.683609903530e-2 4.989208277472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015766194010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970438822436e-1 5.082571925198e-1 4.424900892681e-1 7.669670054761e-1 4.676109177664e-1 5.109277992058e-1 1.750976478537e-1 4.852659399526e-1 4.887225279044e-2 3.344316271538e-2 3.437961201392e-3 2.940264444966e-2 4.694969856705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998060858724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789966800237e-1 5.176013310568e-1 4.499230644176e-1 7.615747200714e-1 4.399293362166e-1 5.052424502227e-1 1.760834622202e-1 5.046484080960e-1 4.851557567823e-2 3.435591877340e-2 2.149398039891e-3 3.288445706581e-2 4.615605684160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997992278640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794272677678e-1 5.176158098171e-1 4.406254190877e-1 7.632092657741e-1 4.479253082212e-1 5.053381020596e-1 1.721219912103e-1 5.078956465783e-1 4.682542814679e-2 3.458656717906e-2 1.691183515602e-3 3.263795200503e-2 4.809233727705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985892248993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865653834281e-1 5.862066399606e-1 4.033470282529e-1 5.892529656653e-1 3.836707164929e-1 5.338913711997e-1 2.979736122812e-1 5.199946719297e-1 5.196536899081e-2 5.930474817692e-2 5.880997628326e-2 6.067594276450e-2 5.423382356756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014211581965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969957276853e-1 5.075359155643e-1 4.510983811838e-1 7.553447759031e-1 4.674169259291e-1 5.027949410115e-1 1.836680060582e-1 4.866874572824e-1 4.748979764116e-2 3.298333062529e-2 5.142857969031e-3 2.952573257696e-2 4.752773253503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992639244608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773399683764e-1 5.195110907385e-1 4.419564791333e-1 7.538673398041e-1 4.448016914845e-1 5.084955554922e-1 1.781074836371e-1 5.053181684484e-1 4.802521288748e-2 3.324601211182e-2 2.571753077985e-3 3.264578431782e-2 4.675270509804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992852754824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767724498253e-1 5.186388186302e-1 4.510734901756e-1 7.530312549121e-1 4.358517801903e-1 5.010724176274e-1 1.807993257850e-1 5.123567593457e-1 4.781435561554e-2 3.229061875958e-2 2.826253053985e-3 3.352694563273e-2 4.679828527075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017356147483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973199456778e-1 5.076802150998e-1 4.465830302531e-1 7.515411511038e-1 4.824574308044e-1 5.068106757138e-1 1.897048823202e-1 4.739622159223e-1 4.709807231795e-2 3.372747449376e-2 7.287198934001e-3 2.637463660698e-2 4.680921823529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977582158466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894377004794e-1 5.865264303336e-1 3.826973256120e-1 5.669895539769e-1 4.125193507055e-1 5.479562141873e-1 2.987004608839e-1 5.132298030916e-1 4.815493918765e-2 6.181934126175e-2 6.714921347292e-2 5.079581403527e-2 5.160601123828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015266837177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935819803092e-1 5.099295393628e-1 4.637821383288e-1 7.612366575583e-1 4.455039314179e-1 4.812630126037e-1 1.787487617060e-1 5.191000476440e-1 4.661651080395e-2 2.633118540476e-2 4.729235192813e-3 3.558346697745e-2 4.886036986684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997261224786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794439273081e-1 5.184030208989e-1 4.427498626159e-1 7.557687915353e-1 4.422945433285e-1 5.072520556503e-1 1.794408008697e-1 5.053735102178e-1 4.822077340915e-2 3.330156920260e-2 2.844660076971e-3 3.504730111415e-2 4.712040855832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994196861966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792783856738e-1 5.182742501102e-1 4.453193796402e-1 7.601991074001e-1 4.485785666327e-1 5.060017168609e-1 1.725374687048e-1 5.027817190819e-1 4.742163386692e-2 3.229274970948e-2 1.973459784839e-3 3.245142080562e-2 4.708700369484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999578794015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824961346900e-1 5.162457446715e-1 4.506004111349e-1 7.568999457188e-1 4.480800860701e-1 4.984587474154e-1 1.795539296854e-1 5.038477241930e-1 4.658518824959e-2 3.237694930805e-2 3.235654604007e-3 3.347498542165e-2 4.772329285261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999304414302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827725302544e-1 5.155469604076e-1 4.544272518096e-1 7.543930456829e-1 4.437589027315e-1 4.947620452370e-1 1.808834255518e-1 5.073074593808e-1 4.717791154417e-2 3.222350984274e-2 3.889004298429e-3 3.507082435221e-2 4.709154320867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017967785798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987516837356e-1 5.062307254518e-1 4.884993705837e-1 7.453519561919e-1 4.499591824541e-1 4.559321981021e-1 1.952231774960e-1 5.166615308038e-1 4.483607503601e-2 2.440918086857e-2 8.120978248970e-3 3.615977416568e-2 4.783195265963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992424349430e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802081465736e-1 5.179869053091e-1 4.411123102837e-1 7.504796544309e-1 4.490897427032e-1 5.031376008846e-1 1.791877600994e-1 5.063962673484e-1 4.596108312990e-2 3.266174895665e-2 2.891302916992e-3 3.429201736735e-2 4.901980942627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995813693502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815478602506e-1 5.172162794216e-1 4.498155275972e-1 7.614584449726e-1 4.448641363937e-1 5.026054094731e-1 1.717099717534e-1 5.050000397565e-1 4.764961648055e-2 3.198705657497e-2 2.155738717676e-3 3.287890287781e-2 4.692470923252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997628080308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828129502617e-1 5.153899362985e-1 4.543430019191e-1 7.565724029888e-1 4.483664601341e-1 4.969917510974e-1 1.793273942144e-1 5.005208872998e-1 4.749999256908e-2 3.158659566743e-2 3.730592220927e-3 3.429168508094e-2 4.619443055619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997376884398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830763193804e-1 5.159152503697e-1 4.484043275841e-1 7.564074272941e-1 4.474553227933e-1 4.997261732564e-1 1.786647241985e-1 5.057045216597e-1 4.681416624119e-2 3.101783487100e-2 3.685403508307e-3 3.325393283731e-2 4.725148040421e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996928906991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212941715354e0 4.016345007807e-1 1.174236121100e0 1.139676148667e0 1.872870915130e0 1.416179448432e-1 7.595119415043e-2 -6.976067870311e-2 5.256512561677e-3 1.670473532612e-2 1.258957403193e-2 9.587048327215e-3 3.623175421895e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995140709170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219147471777e0 3.978829601609e-1 1.694925050874e0 1.131363096376e0 1.357017889466e0 -1.523963645433e-2 7.382466644165e-2 8.882915566690e-2 4.051964172560e-3 1.118336709771e-2 1.258165965680e-2 1.470330606750e-2 4.869757866307e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980119394939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195819771824e0 4.115237122105e-1 1.695308116487e0 1.128609308872e0 1.338113639043e0 -1.089981329980e-2 7.636605723545e-2 9.746272478918e-2 3.902334326262e-3 1.142252521939e-2 1.286536075191e-2 1.504599538924e-2 4.579662090573e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992195820414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206778327610e0 4.050349355457e-1 1.164157977271e0 1.142123322360e0 1.872797491180e0 1.448156888048e-1 7.679166878248e-2 -6.814154553318e-2 5.070398998034e-3 1.723602708720e-2 1.238383816579e-2 9.759350347529e-3 3.388339794925e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994964167715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225139284395e0 3.951502779555e-1 1.694895168120e0 1.137427021319e0 1.346272499333e0 -1.452830860092e-2 7.504653168349e-2 8.849820622391e-2 4.004332071890e-3 1.108224103763e-2 1.252984123421e-2 1.469132672630e-2 4.755746215601e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987843722079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206683472063e0 4.047655306058e-1 1.689945602098e0 1.128902477305e0 1.348888929047e0 -1.063826064434e-2 7.630012552423e-2 9.498748694521e-2 4.206045490487e-3 1.126047084792e-2 1.290159676914e-2 1.478997234133e-2 4.850273686102e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997350920498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231191764070e0 3.923401170802e-1 1.172123695408e0 1.143831243645e0 1.867154076564e0 1.384567950481e-1 7.317996246886e-2 -6.769773541786e-2 5.070079553405e-3 1.615921506434e-2 1.267728628694e-2 9.037766980760e-3 3.826653746768e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992056284760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216350785217e0 4.018360620507e-1 1.661872114534e0 1.125115423062e0 1.388993928478e0 -5.392530505879e-3 7.639575674950e-2 7.897540938598e-2 3.774728326546e-3 1.143630000461e-2 1.249050349318e-2 1.541998675023e-2 4.787817214669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947057329415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.152863511976e0 4.348533203747e-1 1.112906879985e0 1.115257590404e0 1.838186857820e0 1.950991444999e-1 8.865682818704e-2 -4.291528792656e-2 5.406970433120e-3 1.750229375544e-2 1.537195130868e-2 9.580718331497e-3 4.286550265665e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984757923117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205237142052e0 4.073318033013e-1 1.669711596354e0 1.126927131554e0 1.365051605530e0 -5.314901415879e-3 7.918228426823e-2 8.829615213660e-2 3.984162368706e-3 1.141764221795e-2 1.246639293362e-2 1.554114824239e-2 4.925763573875e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982516457239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206859542135e0 4.064173153715e-1 1.677979793845e0 1.119768376848e0 1.370772669687e0 -7.749508892143e-3 7.666007258364e-2 8.443875115714e-2 3.813701972143e-3 1.140591863205e-2 1.251788833719e-2 1.509953864662e-2 4.532396916405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981536753626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200195661474e0 4.091299956032e-1 1.708184838576e0 1.115590697313e0 1.332807275688e0 -1.269663264020e-2 7.802674502361e-2 1.018541434165e-1 4.120499163995e-3 1.124040501177e-2 1.314019516173e-2 1.506818533526e-2 4.874744499546e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970470395934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187963188614e0 4.170513615841e-1 1.674981120499e0 1.117903896454e0 1.345852956644e0 -3.520193146930e-3 7.952970321675e-2 1.021289601223e-1 4.053671412073e-3 1.159729324174e-2 1.307165875956e-2 1.518565140700e-2 4.671127126221e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966015513879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177134250513e0 4.222264818956e-1 1.677465973165e0 1.113283928702e0 1.338266902099e0 -5.205181107178e-4 8.061203587748e-2 1.084423184264e-1 4.045545436563e-3 1.151198218336e-2 1.366828641813e-2 1.514022955329e-2 4.738097719747e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003870733751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236895736387e0 3.889120562631e-1 1.692498698007e0 1.150280639111e0 1.358062459585e0 -1.754196036585e-2 7.025462271848e-2 7.831841064257e-2 3.919465291632e-3 1.096229119551e-2 1.210736669382e-2 1.437798428169e-2 4.822963938745e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979015710640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201104495306e0 4.084491300044e-1 1.154951120074e0 1.127082237436e0 1.852966097338e0 1.599090860182e-1 8.032725593387e-2 -5.488194206106e-2 5.312818303911e-3 1.684464241215e-2 1.360678866918e-2 9.209776222611e-3 4.134204981207e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985904972769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211507478022e0 4.028618959493e-1 1.171972586113e0 1.130293186042e0 1.855216734410e0 1.518001979431e-1 7.560447678557e-2 -6.144805908035e-2 5.245084617410e-3 1.643027226507e-2 1.324339229364e-2 9.211304603189e-3 3.966422804338e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963857744812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173268205368e0 4.238608681535e-1 1.667088626392e0 1.127242082471e0 1.328006939057e0 3.455212200807e-3 8.082448673522e-2 1.105616551896e-1 4.273606123096e-3 1.161461084661e-2 1.366093497570e-2 1.513467937805e-2 4.865837921600e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.069514941808e-2" y3="-1.160856764528e-2" z3="2.581813625904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190574605479e0" y3="6.966114974466e-1" z3="-1.032409102432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152656885424e0" y3="2.143331271558e0" z3="-3.561088251025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.381803361435e-2" y3="2.892464373366e0" z3="4.652367203398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516746853351e0" y3="-1.539147007693e-3" z3="6.364595358703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270097548457e0" y3="6.817315053751e-1" z3="-2.345058938825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277874391435e0" y3="2.195698524579e0" z3="-1.632799458240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518230928169e0" y3="2.870902802504e0" z3="1.457269264775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952584514468e0" y3="1.806726357433e-2" z3="3.254372355153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711823630140e0" y3="7.221192382164e-1" z3="-2.079138528874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689115450477e0" y3="2.145502396527e0" z3="-2.762524965419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909125654354e0" y3="2.894382327748e0" z3="-2.333626591869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379335362112e0" y3="-1.493991964628e-2" z3="-4.866355526161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182825384259e0" y3="6.888309060492e-1" z3="-1.274490609049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214538641655e0" y3="2.141797567757e0" z3="-3.611050046899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402260747472e0" y3="2.872944557387e0" z3="4.216031996891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881611712738e0" y3="-1.671766878159e-2" z3="1.086254355643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650010240695e0" y3="6.866534138932e-1" z3="-2.259964143318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661246939826e0" y3="2.188218017504e0" z3="-7.779418262244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865258392947e0" y3="2.853383483982e0" z3="3.808708200887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230242750887e1" y3="-1.075350498465e-2" z3="2.273236851772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106602675315e1" y3="7.006499498178e-1" z3="2.320059553015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106614085248e1" y3="2.139240771805e0" z3="3.678389513820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227612512021e1" y3="2.862304727642e0" z3="4.007901003428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471827898420e1" y3="1.673973616361e-2" z3="-4.318957000053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351619394973e1" y3="6.937107678155e-1" z3="1.122464176194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346992118969e1" y3="2.149788385125e0" z3="-5.335483433940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474016775927e1" y3="2.904395511170e0" z3="-1.452594233275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724195616902e1" y3="-2.846461498245e-2" z3="-3.542482654687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593481937261e1" y3="7.387947817665e-1" z3="-4.130613633909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599209661482e1" y3="2.169998909074e0" z3="-1.601265670335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719218580659e1" y3="2.837902557750e0" z3="-8.715841599429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969312185101e1" y3="2.581399276447e-2" z3="-6.019795729549e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846628347156e1" y3="7.400955233930e-1" z3="-1.613875328684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548924098e1" y3="2.118335649381e0" z3="-1.709072947956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966053493224e1" y3="2.881701950161e0" z3="-3.028166322367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484946667939e-2" y3="4.243997264414e0" z3="3.278406174707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235213374694e0" y3="4.956632684361e0" z3="3.510349640487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231339965905e0" y3="6.382619738602e0" z3="5.188039379468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.810022647906e-4" y3="7.092285956559e0" z3="5.680687250188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497498480589e0" y3="4.272812298192e0" z3="3.734759989258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255901076509e0" y3="4.975674232661e0" z3="4.725618997615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244218101319e0" y3="6.374467714795e0" z3="5.500940826330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477737382251e0" y3="7.109749583976e0" z3="4.215736906727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936489000115e0" y3="4.286122992816e0" z3="1.826975759285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722778258344e0" y3="4.977014670185e0" z3="3.833650310495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731553932258e0" y3="6.400481078964e0" z3="3.506770332891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925919780958e0" y3="7.069127205477e0" z3="8.876677237046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388545126453e0" y3="4.237923618365e0" z3="2.564704607851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152322650673e0" y3="4.960579204570e0" z3="2.341280351444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164106702703e0" y3="6.381461010883e0" z3="1.708231698603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389976245474e0" y3="7.049261180257e0" z3="8.577521071420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844467852976e0" y3="4.254890806640e0" z3="5.531030573387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613128035051e0" y3="4.954191237910e0" z3="4.419286059653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609270652943e0" y3="6.360669785291e0" z3="3.175043609238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849137967702e0" y3="7.052239171275e0" z3="2.872143253389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229625227240e1" y3="4.257184518730e0" z3="5.384025436905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107248793081e1" y3="4.970820959695e0" z3="6.318918738875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105633819743e1" y3="6.392185944194e0" z3="5.057616713694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230411114300e1" y3="7.118445469872e0" z3="4.197100891961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475460309133e1" y3="4.306726379369e0" z3="2.467949398014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354473369798e1" y3="4.985413550801e0" z3="4.643831369480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354231040573e1" y3="6.398694586352e0" z3="4.978249916374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477169434636e1" y3="7.099302948713e0" z3="3.738383217644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722002281674e1" y3="4.269924482916e0" z3="5.432142230548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598571487068e1" y3="4.989101619592e0" z3="1.928086341380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597701874557e1" y3="6.388519479466e0" z3="2.516582118539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684968840e1" y3="7.129980812803e0" z3="-5.453536543963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967846890171e1" y3="4.274502523390e0" z3="1.283687318704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843635148960e1" y3="4.938863981092e0" z3="1.402751661119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848454767783e1" y3="6.385384816902e0" z3="-1.546906417671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968820137498e1" y3="7.107581292116e0" z3="3.624385474688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.613034206253e-2" y3="8.491845943210e0" z3="4.142152268921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224620189718e0" y3="9.223188304748e0" z3="3.832304421774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227041181661e0" y3="1.065684508014e1" z3="2.550711915843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.097949335875e-2" y3="1.137933969361e1" z3="5.027737955759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454666452537e0" y3="8.473581913858e0" z3="2.146411553575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201112884539e0" y3="9.165359687756e0" z3="2.178955488712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217891998067e0" y3="1.063794841703e1" z3="-2.073628432852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489381130810e0" y3="1.135717699257e1" z3="-1.627317618185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897542568108e0" y3="8.457488349014e0" z3="-3.611280642579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630481824056e0" y3="9.203308312796e0" z3="-2.455976504049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686389719041e0" y3="1.065298986238e1" z3="-2.798171082181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914171836428e0" y3="1.133603318646e1" z3="1.171032450353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416546736458e0" y3="8.472249827142e0" z3="-2.408869895257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157199472832e0" y3="9.233073375620e0" z3="-4.051218011382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152526296784e0" y3="1.064675026490e1" z3="-8.144490848428e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362171872877e0" y3="1.131634669981e1" z3="1.654574911020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838396599129e0" y3="8.451918047452e0" z3="-1.403043296774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621508513460e0" y3="9.221321332554e0" z3="4.307942365098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612961382070e0" y3="1.059342971412e1" z3="1.182684402312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857391288675e0" y3="1.131252531464e1" z3="1.489937444140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232407425245e1" y3="8.453235942666e0" z3="6.023450952392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111211900327e1" y3="9.192925524794e0" z3="-2.807697780988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108268492323e1" y3="1.064384710085e1" z3="-3.209190713137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228626419606e1" y3="1.134685607404e1" z3="3.846738440162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479619909306e1" y3="8.496543318199e0" z3="1.117456135660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355925572259e1" y3="9.123344311980e0" z3="-2.429496827827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353892053813e1" y3="1.068926099616e1" z3="-2.982280448823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477606710934e1" y3="1.138182588781e1" z3="-2.386492972348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721560745624e1" y3="8.561325352556e0" z3="1.939722042340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598679247374e1" y3="9.239727893842e0" z3="9.109581607156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598981001199e1" y3="1.066717485539e1" z3="1.199200515343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722602079117e1" y3="1.134193257813e1" z3="1.134165579083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966310922965e1" y3="8.514603962611e0" z3="3.847630163017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842780054259e1" y3="9.233561837781e0" z3="3.045384687758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842916153585e1" y3="1.065835146923e1" z3="2.916159082317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967319180451e1" y3="1.136632174944e1" z3="2.843440036185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.626941794011e-3" y3="1.275893881638e1" z3="-3.698705136859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204416827241e0" y3="1.350193132391e1" z3="1.188704499759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226078637999e0" y3="1.490993197385e1" z3="4.693135291988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.698807840524e-2" y3="1.564437297217e1" z3="-3.284337071932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492731142545e0" y3="1.275283753924e1" z3="5.025392013475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258895250649e0" y3="1.344929988333e1" z3="-3.020003350345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279645574538e0" y3="1.492719515159e1" z3="-3.599612935863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489001130495e0" y3="1.562739883205e1" z3="8.299012610970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911377373450e0" y3="1.274825829759e1" z3="2.933110351936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689097941781e0" y3="1.346401266174e1" z3="2.146626135425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681551422594e0" y3="1.490205667582e1" z3="2.478600377434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912679639794e0" y3="1.560091124742e1" z3="3.545575475533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372373145694e0" y3="1.273782713575e1" z3="3.326561315912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147078085421e0" y3="1.345348803286e1" z3="3.781628876943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151846397266e0" y3="1.487313150805e1" z3="3.737643767183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379622562627e0" y3="1.554945049803e1" z3="2.601162524209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847578645669e0" y3="1.272323029703e1" z3="2.370637734696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600032503239e0" y3="1.344198114252e1" z3="2.954469992120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584017714104e0" y3="1.484568449985e1" z3="2.190718376747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806647086723e0" y3="1.557279164178e1" z3="-1.531986199067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229564874369e1" y3="1.273868154557e1" z3="2.587568057207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106658730929e1" y3="1.341397308998e1" z3="2.362965178143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109250773123e1" y3="1.483051667570e1" z3="-9.307737636612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233473376628e1" y3="1.556551447160e1" z3="5.325954205926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473084096169e1" y3="1.277831781010e1" z3="1.643321257798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352922782991e1" y3="1.346685209333e1" z3="2.704877086751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352298861643e1" y3="1.490319845489e1" z3="2.407635368450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477103799135e1" y3="1.563491247555e1" z3="3.103506982570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725477104313e1" y3="1.278458717360e1" z3="-8.323815458705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596520382294e1" y3="1.353261729963e1" z3="-2.315414325827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599667240662e1" y3="1.494642690396e1" z3="3.284947709198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721929868956e1" y3="1.562734228979e1" z3="3.931112792072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968436183275e1" y3="1.278986867042e1" z3="2.473022462792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847911603603e1" y3="1.351097319756e1" z3="2.256726734527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846309701236e1" y3="1.490681635160e1" z3="3.191516951176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969174884117e1" y3="1.561711082871e1" z3="2.650694666965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.819976227571e-4" y3="1.710734499825e1" z3="-1.008188593158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231472075816e0" y3="1.777393619098e1" z3="3.038525845489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217962480464e0" y3="1.918602343769e1" z3="3.241678201416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.995659491371e-2" y3="1.987940580131e1" z3="2.329268140515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473062080699e0" y3="1.702951454942e1" z3="2.396638790202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267599616260e0" y3="1.777555334454e1" z3="1.701562341058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263586362875e0" y3="1.915910217649e1" z3="2.611954145822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504174733744e0" y3="1.987162513818e1" z3="2.659633121632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901259988870e0" y3="1.700478157155e1" z3="3.299277742194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703557806827e0" y3="1.773293115397e1" z3="3.670507962290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717401166095e0" y3="1.916166037076e1" z3="3.153035128934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944928070598e0" y3="1.987903716569e1" z3="2.076085040838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398406839192e0" y3="1.697671600596e1" z3="-7.671978799096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120471225118e0" y3="1.772839931444e1" z3="-2.395828008872e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161713510847e0" y3="1.917645074556e1" z3="1.653406540180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382642789007e0" y3="1.985167954082e1" z3="9.382001364086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849745892379e0" y3="1.703042439995e1" z3="2.535509865899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642355222547e0" y3="1.773190943582e1" z3="7.954483441913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629314991393e0" y3="1.913043031225e1" z3="9.497240618702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859761848973e0" y3="1.983296060309e1" z3="1.276560931594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230322175603e1" y3="1.698512428389e1" z3="-2.721313390339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106041890256e1" y3="1.771820062173e1" z3="-2.988395365181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108154541002e1" y3="1.912112973764e1" z3="9.017855324188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231252775632e1" y3="1.984786572135e1" z3="1.202509874518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479216291886e1" y3="1.703190123937e1" z3="2.261814614347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358725907839e1" y3="1.774136659163e1" z3="-1.832641917825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431951381e1" y3="1.918015534824e1" z3="4.279629218717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475504477683e1" y3="1.987750634358e1" z3="3.549969096607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722489420209e1" y3="1.704621190197e1" z3="4.411409335280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599870956035e1" y3="1.774904235250e1" z3="3.208084211135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600319976582e1" y3="1.916362814322e1" z3="1.211272069120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721477212926e1" y3="1.984235809138e1" z3="6.672851615568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968669228207e1" y3="1.705408978703e1" z3="3.617080466388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845285583948e1" y3="1.776147992814e1" z3="4.333785187270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844393538266e1" y3="1.917112849200e1" z3="2.882763409942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967155850777e1" y3="1.989279045704e1" z3="2.286630558895e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.272564513655e-1" y3="1.654035515226e1" z3="-1.458581607827e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673949648518e0" y3="1.729302797779e1" z3="-1.298735956629e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303695415124e1" y3="1.734069901600e1" z3="-1.478766761213e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.387671173341e0" y3="1.415208294416e1" z3="-1.583596374375e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042296401981e1" y3="1.511326953065e1" z3="-1.385001537439e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660803158138e1" y3="1.324469879849e1" z3="-1.305202990983e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146984829444e0" y3="9.752639788810e0" z3="-1.351547476441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906037995581e0" y3="8.856219337287e0" z3="-1.580917864496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352903363285e1" y3="9.871651410096e0" z3="-1.477699591123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.102262516429e0" y3="8.720665012049e0" z3="-1.547543138594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529009517e1" y3="8.702062218170e0" z3="-1.468613728063e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788221266001e1" y3="6.779263618463e0" z3="-1.285182398203e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768434977028e0" y3="2.629103605347e0" z3="-1.574392778230e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.530353490145e0" y3="2.633397738664e0" z3="-1.530670141248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393603242049e1" y3="2.622679140624e0" z3="-1.357628831688e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284044413546e0" y3="1.477317064953e0" z3="-1.441917110107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766645499893e0" y3="1.528364154999e0" z3="-1.396590642347e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657214496231e1" y3="2.463217766241e-1" z3="-1.614297042486e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0107,-.0116,.0258;-1.1906,.6966,-.1032;-1.1527,2.1433,-.3561;.0338,2.8925,.0465;2.5167,-.0015,.0636;1.2701,.6817,-.2345;1.2779,2.1957,-.1633;2.5182,2.8709,.1457;4.9526,.0181,.0325;3.7118,.7221,-.0208;3.6891,2.1455,-.0276;4.9091,2.8944,-.2334;7.3793,-.0149,-.0487;6.1828,.6888,-.1274;6.2145,2.1418,-.3611;7.4023,2.8729,.0422;9.8816,-.0167,.1086;8.65,.6867,-.226;8.6612,2.1882,-.0778;9.8653,2.8534,.3809;12.3024,-.0108,.2273;11.066,.7006,.232;11.0661,2.1392,.3678;12.2761,2.8623,.4008;14.7183,.0167,-.0432;13.5162,.6937,.1122;13.4699,2.1498,-.0534;14.7402,2.9044,-.1453;17.242,-.0285,-.3542;15.9348,.7388,-.4131;15.9921,2.17,-.1601;17.1922,2.8379,-.0872;19.6931,.0258,-.006;18.4663,.7401,-.1614;18.4255,2.1183,-.1709;19.6605,2.8817,-.3028;.0148,4.244,.3278;-1.2352,4.9566,.351;-1.2313,6.3826,.5188;-.0009,7.0923,.5681;2.4975,4.2728,.3735;1.2559,4.9757,.4726;1.2442,6.3745,.5501;2.4777,7.1097,.4216;4.9365,4.2861,.1827;3.7228,4.977,.3834;3.7316,6.4005,.3507;4.9259,7.0691,.0888;7.3885,4.2379,.2565;6.1523,4.9606,.2341;6.1641,6.3815,.1708;7.39,7.0493,.0858;9.8445,4.2549,.5531;8.6131,4.9542,.4419;8.6093,6.3607,.3175;9.8491,7.0522,.2872;12.2963,4.2572,.5384;11.0725,4.9708,.6319;11.0563,6.3922,.5058;12.3041,7.1184,.4197;14.7546,4.3067,.2468;13.5447,4.9854,.4644;13.5423,6.3987,.4978;14.7717,7.0993,.3738;17.22,4.2699,.0543;15.9857,4.9891,.1928;15.977,6.3885,.2517;17.1868,7.13,-.0545;19.6785,4.2745,.1284;18.4364,4.9389,.1403;18.4845,6.3854,-.0155;19.6882,7.1076,.3624;-.0261,8.4918,.4142;-1.2246,9.2232,.3832;-1.227,10.6568,.2551;-.021,11.3793,.0503;2.4547,8.4736,.2146;1.2011,9.1654,.0218;1.2179,10.6379,-.2074;2.4894,11.3572,-.0163;4.8975,8.4575,-.3611;3.6305,9.2033,-.2456;3.6864,10.653,-.028;4.9142,11.336,.1171;7.4165,8.4722,-.2409;6.1572,9.2331,-.4051;6.1525,10.6468,-.0081;7.3622,11.3163,.1655;9.8384,8.4519,-.1403;8.6215,9.2213,.0431;8.613,10.5934,.1183;9.8574,11.3125,.149;12.3241,8.4532,.0602;11.1121,9.1929,-.2808;11.0827,10.6438,-.0321;12.2863,11.3469,.0385;14.7962,8.4965,.1117;13.5593,9.1233,-.2429;13.5389,10.6893,-.2982;14.7761,11.3818,-.0239;17.2156,8.5613,.194;15.9868,9.2397,.0911;15.9898,10.6672,.012;17.226,11.3419,.1134;19.6631,8.5146,.3848;18.4278,9.2336,.3045;18.4292,10.6584,.2916;19.6732,11.3663,.2843;-.0066,12.7589,-.037;-1.2044,13.5019,.1189;-1.2261,14.9099,.0469;-.017,15.6444,-.3284;2.4927,12.7528,.0503;1.2589,13.4493,-.302;1.2796,14.9272,-.36;2.489,15.6274,.083;4.9114,12.7483,.2933;3.6891,13.464,.2147;3.6816,14.9021,.2479;4.9127,15.6009,.3546;7.3724,12.7378,.3327;6.1471,13.4535,.3782;6.1518,14.8731,.3738;7.3796,15.5495,.2601;9.8476,12.7232,.2371;8.6,13.442,.2954;8.584,14.8457,.2191;9.8066,15.5728,-.1532;12.2956,12.7387,.2588;11.0666,13.414,.2363;11.0925,14.8305,-.0931;12.3347,15.5655,.0533;14.7308,12.7783,.1643;13.5292,13.4669,.2705;13.523,14.9032,.2408;14.771,15.6349,.3104;17.2548,12.7846,-.0832;15.9652,13.5326,-.0232;15.9967,14.9464,.3285;17.2193,15.6273,.3931;19.6844,12.7899,.2473;18.4791,13.511,.2257;18.4631,14.9068,.3192;19.6917,15.6171,.2651;.0002,17.1073,-.1008;-1.2315,17.7739,.3039;-1.218,19.186,.3242;.02,19.8794,.2329;2.4731,17.0295,.2397;1.2676,17.7756,.1702;1.2636,19.1591,.2612;2.5042,19.8716,.266;4.9013,17.0048,.3299;3.7036,17.7329,.3671;3.7174,19.1617,.3153;4.9449,19.879,.2076;7.3984,16.9767,-.0767;6.1205,17.7284,-.0024;6.1617,19.1765,.1653;7.3826,19.8517,.0938;9.8497,17.0304,.0254;8.6424,17.7319,.0795;8.6293,19.1304,.095;9.8598,19.833,.1277;12.3032,16.9851,-.2721;11.0604,17.7182,-.0299;11.0815,19.1211,.0902;12.3125,19.8479,.1203;14.7922,17.0319,.2262;13.5873,17.7414,-.1833;13.5443,19.1802,.0428;14.755,19.8775,.0355;17.2249,17.0462,.4411;15.9987,17.749,.3208;16.0032,19.1636,.1211;17.2148,19.8424,.0667;19.6867,17.0541,.3617;18.4529,17.7615,.4334;18.4439,19.1711,.2883;19.6716,19.8928,.2287;-.1273,16.5404,-1.4586;6.6739,17.293,-1.2987;13.037,17.3407,-1.4788;1.3877,14.1521,-1.5836;10.423,15.1133,-1.385;16.608,13.2447,-1.3052;1.147,9.7526,-1.3515;6.906,8.8562,-1.5809;13.529,9.8717,-1.4777;4.1023,8.7207,-1.5475;10.4353,8.7021,-1.4686;17.8822,6.7793,-1.2852;-1.7684,2.6291,-1.5744;5.5304,2.6334,-1.5307;13.936,2.6227,-1.3576;1.284,1.4773,-1.4419;8.7666,1.5284,-1.3966;16.5721,.2463,-1.6143;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="159">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.069514941808e-2" y3="-1.160856764528e-2" z3="2.581813625904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190574605479e0" y3="6.966114974466e-1" z3="-1.032409102432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152656885424e0" y3="2.143331271558e0" z3="-3.561088251025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.381803361435e-2" y3="2.892464373366e0" z3="4.652367203398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516746853351e0" y3="-1.539147007693e-3" z3="6.364595358703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270097548457e0" y3="6.817315053751e-1" z3="-2.345058938825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277874391435e0" y3="2.195698524579e0" z3="-1.632799458240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518230928169e0" y3="2.870902802504e0" z3="1.457269264775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952584514468e0" y3="1.806726357433e-2" z3="3.254372355153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711823630140e0" y3="7.221192382164e-1" z3="-2.079138528874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689115450477e0" y3="2.145502396527e0" z3="-2.762524965419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909125654354e0" y3="2.894382327748e0" z3="-2.333626591869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379335362112e0" y3="-1.493991964628e-2" z3="-4.866355526161e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182825384259e0" y3="6.888309060492e-1" z3="-1.274490609049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214538641655e0" y3="2.141797567757e0" z3="-3.611050046899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402260747472e0" y3="2.872944557387e0" z3="4.216031996891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881611712738e0" y3="-1.671766878159e-2" z3="1.086254355643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650010240695e0" y3="6.866534138932e-1" z3="-2.259964143318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661246939826e0" y3="2.188218017504e0" z3="-7.779418262244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865258392947e0" y3="2.853383483982e0" z3="3.808708200887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230242750887e1" y3="-1.075350498465e-2" z3="2.273236851772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106602675315e1" y3="7.006499498178e-1" z3="2.320059553015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106614085248e1" y3="2.139240771805e0" z3="3.678389513820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227612512021e1" y3="2.862304727642e0" z3="4.007901003428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471827898420e1" y3="1.673973616361e-2" z3="-4.318957000053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351619394973e1" y3="6.937107678155e-1" z3="1.122464176194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346992118969e1" y3="2.149788385125e0" z3="-5.335483433940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474016775927e1" y3="2.904395511170e0" z3="-1.452594233275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724195616902e1" y3="-2.846461498245e-2" z3="-3.542482654687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593481937261e1" y3="7.387947817665e-1" z3="-4.130613633909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599209661482e1" y3="2.169998909074e0" z3="-1.601265670335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719218580659e1" y3="2.837902557750e0" z3="-8.715841599429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969312185101e1" y3="2.581399276447e-2" z3="-6.019795729549e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846628347156e1" y3="7.400955233930e-1" z3="-1.613875328684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842548924098e1" y3="2.118335649381e0" z3="-1.709072947956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966053493224e1" y3="2.881701950161e0" z3="-3.028166322367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.484946667939e-2" y3="4.243997264414e0" z3="3.278406174707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235213374694e0" y3="4.956632684361e0" z3="3.510349640487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231339965905e0" y3="6.382619738602e0" z3="5.188039379468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.810022647906e-4" y3="7.092285956559e0" z3="5.680687250188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497498480589e0" y3="4.272812298192e0" z3="3.734759989258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255901076509e0" y3="4.975674232661e0" z3="4.725618997615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244218101319e0" y3="6.374467714795e0" z3="5.500940826330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477737382251e0" y3="7.109749583976e0" z3="4.215736906727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936489000115e0" y3="4.286122992816e0" z3="1.826975759285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722778258344e0" y3="4.977014670185e0" z3="3.833650310495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731553932258e0" y3="6.400481078964e0" z3="3.506770332891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925919780958e0" y3="7.069127205477e0" z3="8.876677237046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388545126453e0" y3="4.237923618365e0" z3="2.564704607851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152322650673e0" y3="4.960579204570e0" z3="2.341280351444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164106702703e0" y3="6.381461010883e0" z3="1.708231698603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389976245474e0" y3="7.049261180257e0" z3="8.577521071420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844467852976e0" y3="4.254890806640e0" z3="5.531030573387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613128035051e0" y3="4.954191237910e0" z3="4.419286059653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609270652943e0" y3="6.360669785291e0" z3="3.175043609238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849137967702e0" y3="7.052239171275e0" z3="2.872143253389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229625227240e1" y3="4.257184518730e0" z3="5.384025436905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107248793081e1" y3="4.970820959695e0" z3="6.318918738875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105633819743e1" y3="6.392185944194e0" z3="5.057616713694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230411114300e1" y3="7.118445469872e0" z3="4.197100891961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475460309133e1" y3="4.306726379369e0" z3="2.467949398014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354473369798e1" y3="4.985413550801e0" z3="4.643831369480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354231040573e1" y3="6.398694586352e0" z3="4.978249916374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477169434636e1" y3="7.099302948713e0" z3="3.738383217644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722002281674e1" y3="4.269924482916e0" z3="5.432142230548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598571487068e1" y3="4.989101619592e0" z3="1.928086341380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597701874557e1" y3="6.388519479466e0" z3="2.516582118539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684968840e1" y3="7.129980812803e0" z3="-5.453536543963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967846890171e1" y3="4.274502523390e0" z3="1.283687318704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843635148960e1" y3="4.938863981092e0" z3="1.402751661119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848454767783e1" y3="6.385384816902e0" z3="-1.546906417671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968820137498e1" y3="7.107581292116e0" z3="3.624385474688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.613034206253e-2" y3="8.491845943210e0" z3="4.142152268921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224620189718e0" y3="9.223188304748e0" z3="3.832304421774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227041181661e0" y3="1.065684508014e1" z3="2.550711915843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.097949335875e-2" y3="1.137933969361e1" z3="5.027737955759e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454666452537e0" y3="8.473581913858e0" z3="2.146411553575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201112884539e0" y3="9.165359687756e0" z3="2.178955488712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217891998067e0" y3="1.063794841703e1" z3="-2.073628432852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489381130810e0" y3="1.135717699257e1" z3="-1.627317618185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897542568108e0" y3="8.457488349014e0" z3="-3.611280642579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630481824056e0" y3="9.203308312796e0" z3="-2.455976504049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686389719041e0" y3="1.065298986238e1" z3="-2.798171082181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914171836428e0" y3="1.133603318646e1" z3="1.171032450353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416546736458e0" y3="8.472249827142e0" z3="-2.408869895257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157199472832e0" y3="9.233073375620e0" z3="-4.051218011382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152526296784e0" y3="1.064675026490e1" z3="-8.144490848428e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362171872877e0" y3="1.131634669981e1" z3="1.654574911020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838396599129e0" y3="8.451918047452e0" z3="-1.403043296774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621508513460e0" y3="9.221321332554e0" z3="4.307942365098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612961382070e0" y3="1.059342971412e1" z3="1.182684402312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857391288675e0" y3="1.131252531464e1" z3="1.489937444140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232407425245e1" y3="8.453235942666e0" z3="6.023450952392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111211900327e1" y3="9.192925524794e0" z3="-2.807697780988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108268492323e1" y3="1.064384710085e1" z3="-3.209190713137e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228626419606e1" y3="1.134685607404e1" z3="3.846738440162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479619909306e1" y3="8.496543318199e0" z3="1.117456135660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355925572259e1" y3="9.123344311980e0" z3="-2.429496827827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353892053813e1" y3="1.068926099616e1" z3="-2.982280448823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477606710934e1" y3="1.138182588781e1" z3="-2.386492972348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721560745624e1" y3="8.561325352556e0" z3="1.939722042340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598679247374e1" y3="9.239727893842e0" z3="9.109581607156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598981001199e1" y3="1.066717485539e1" z3="1.199200515343e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722602079117e1" y3="1.134193257813e1" z3="1.134165579083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966310922965e1" y3="8.514603962611e0" z3="3.847630163017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842780054259e1" y3="9.233561837781e0" z3="3.045384687758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842916153585e1" y3="1.065835146923e1" z3="2.916159082317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967319180451e1" y3="1.136632174944e1" z3="2.843440036185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.626941794011e-3" y3="1.275893881638e1" z3="-3.698705136859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204416827241e0" y3="1.350193132391e1" z3="1.188704499759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226078637999e0" y3="1.490993197385e1" z3="4.693135291988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.698807840524e-2" y3="1.564437297217e1" z3="-3.284337071932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492731142545e0" y3="1.275283753924e1" z3="5.025392013475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258895250649e0" y3="1.344929988333e1" z3="-3.020003350345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279645574538e0" y3="1.492719515159e1" z3="-3.599612935863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489001130495e0" y3="1.562739883205e1" z3="8.299012610970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911377373450e0" y3="1.274825829759e1" z3="2.933110351936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689097941781e0" y3="1.346401266174e1" z3="2.146626135425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681551422594e0" y3="1.490205667582e1" z3="2.478600377434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912679639794e0" y3="1.560091124742e1" z3="3.545575475533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372373145694e0" y3="1.273782713575e1" z3="3.326561315912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147078085421e0" y3="1.345348803286e1" z3="3.781628876943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151846397266e0" y3="1.487313150805e1" z3="3.737643767183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379622562627e0" y3="1.554945049803e1" z3="2.601162524209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847578645669e0" y3="1.272323029703e1" z3="2.370637734696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600032503239e0" y3="1.344198114252e1" z3="2.954469992120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584017714104e0" y3="1.484568449985e1" z3="2.190718376747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806647086723e0" y3="1.557279164178e1" z3="-1.531986199067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229564874369e1" y3="1.273868154557e1" z3="2.587568057207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106658730929e1" y3="1.341397308998e1" z3="2.362965178143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109250773123e1" y3="1.483051667570e1" z3="-9.307737636612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233473376628e1" y3="1.556551447160e1" z3="5.325954205926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473084096169e1" y3="1.277831781010e1" z3="1.643321257798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352922782991e1" y3="1.346685209333e1" z3="2.704877086751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352298861643e1" y3="1.490319845489e1" z3="2.407635368450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477103799135e1" y3="1.563491247555e1" z3="3.103506982570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725477104313e1" y3="1.278458717360e1" z3="-8.323815458705e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596520382294e1" y3="1.353261729963e1" z3="-2.315414325827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599667240662e1" y3="1.494642690396e1" z3="3.284947709198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721929868956e1" y3="1.562734228979e1" z3="3.931112792072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968436183275e1" y3="1.278986867042e1" z3="2.473022462792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847911603603e1" y3="1.351097319756e1" z3="2.256726734527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846309701236e1" y3="1.490681635160e1" z3="3.191516951176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969174884117e1" y3="1.561711082871e1" z3="2.650694666965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.819976227571e-4" y3="1.710734499825e1" z3="-1.008188593158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231472075816e0" y3="1.777393619098e1" z3="3.038525845489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217962480464e0" y3="1.918602343769e1" z3="3.241678201416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.995659491371e-2" y3="1.987940580131e1" z3="2.329268140515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473062080699e0" y3="1.702951454942e1" z3="2.396638790202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267599616260e0" y3="1.777555334454e1" z3="1.701562341058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263586362875e0" y3="1.915910217649e1" z3="2.611954145822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504174733744e0" y3="1.987162513818e1" z3="2.659633121632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901259988870e0" y3="1.700478157155e1" z3="3.299277742194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703557806827e0" y3="1.773293115397e1" z3="3.670507962290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717401166095e0" y3="1.916166037076e1" z3="3.153035128934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944928070598e0" y3="1.987903716569e1" z3="2.076085040838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398406839192e0" y3="1.697671600596e1" z3="-7.671978799096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120471225118e0" y3="1.772839931444e1" z3="-2.395828008872e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161713510847e0" y3="1.917645074556e1" z3="1.653406540180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382642789007e0" y3="1.985167954082e1" z3="9.382001364086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849745892379e0" y3="1.703042439995e1" z3="2.535509865899e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642355222547e0" y3="1.773190943582e1" z3="7.954483441913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629314991393e0" y3="1.913043031225e1" z3="9.497240618702e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859761848973e0" y3="1.983296060309e1" z3="1.276560931594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230322175603e1" y3="1.698512428389e1" z3="-2.721313390339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106041890256e1" y3="1.771820062173e1" z3="-2.988395365181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108154541002e1" y3="1.912112973764e1" z3="9.017855324188e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231252775632e1" y3="1.984786572135e1" z3="1.202509874518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479216291886e1" y3="1.703190123937e1" z3="2.261814614347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358725907839e1" y3="1.774136659163e1" z3="-1.832641917825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431951381e1" y3="1.918015534824e1" z3="4.279629218717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475504477683e1" y3="1.987750634358e1" z3="3.549969096607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722489420209e1" y3="1.704621190197e1" z3="4.411409335280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599870956035e1" y3="1.774904235250e1" z3="3.208084211135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600319976582e1" y3="1.916362814322e1" z3="1.211272069120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721477212926e1" y3="1.984235809138e1" z3="6.672851615568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968669228207e1" y3="1.705408978703e1" z3="3.617080466388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845285583948e1" y3="1.776147992814e1" z3="4.333785187270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844393538266e1" y3="1.917112849200e1" z3="2.882763409942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967155850777e1" y3="1.989279045704e1" z3="2.286630558895e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.272564513655e-1" y3="1.654035515226e1" z3="-1.458581607827e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673949648518e0" y3="1.729302797779e1" z3="-1.298735956629e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303695415124e1" y3="1.734069901600e1" z3="-1.478766761213e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.387671173341e0" y3="1.415208294416e1" z3="-1.583596374375e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042296401981e1" y3="1.511326953065e1" z3="-1.385001537439e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660803158138e1" y3="1.324469879849e1" z3="-1.305202990983e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146984829444e0" y3="9.752639788810e0" z3="-1.351547476441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906037995581e0" y3="8.856219337287e0" z3="-1.580917864496e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352903363285e1" y3="9.871651410096e0" z3="-1.477699591123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.102262516429e0" y3="8.720665012049e0" z3="-1.547543138594e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529009517e1" y3="8.702062218170e0" z3="-1.468613728063e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788221266001e1" y3="6.779263618463e0" z3="-1.285182398203e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768434977028e0" y3="2.629103605347e0" z3="-1.574392778230e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.530353490145e0" y3="2.633397738664e0" z3="-1.530670141248e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393603242049e1" y3="2.622679140624e0" z3="-1.357628831688e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284044413546e0" y3="1.477317064953e0" z3="-1.441917110107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766645499893e0" y3="1.528364154999e0" z3="-1.396590642347e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657214496231e1" y3="2.463217766241e-1" z3="-1.614297042486e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0107,-.0116,.0258;-1.1906,.6966,-.1032;-1.1527,2.1433,-.3561;.0338,2.8925,.0465;2.5167,-.0015,.0636;1.2701,.6817,-.2345;1.2779,2.1957,-.1633;2.5182,2.8709,.1457;4.9526,.0181,.0325;3.7118,.7221,-.0208;3.6891,2.1455,-.0276;4.9091,2.8944,-.2334;7.3793,-.0149,-.0487;6.1828,.6888,-.1274;6.2145,2.1418,-.3611;7.4023,2.8729,.0422;9.8816,-.0167,.1086;8.65,.6867,-.226;8.6612,2.1882,-.0778;9.8653,2.8534,.3809;12.3024,-.0108,.2273;11.066,.7006,.232;11.0661,2.1392,.3678;12.2761,2.8623,.4008;14.7183,.0167,-.0432;13.5162,.6937,.1122;13.4699,2.1498,-.0534;14.7402,2.9044,-.1453;17.242,-.0285,-.3542;15.9348,.7388,-.4131;15.9921,2.17,-.1601;17.1922,2.8379,-.0872;19.6931,.0258,-.006;18.4663,.7401,-.1614;18.4255,2.1183,-.1709;19.6605,2.8817,-.3028;.0148,4.244,.3278;-1.2352,4.9566,.351;-1.2313,6.3826,.5188;-.0009,7.0923,.5681;2.4975,4.2728,.3735;1.2559,4.9757,.4726;1.2442,6.3745,.5501;2.4777,7.1097,.4216;4.9365,4.2861,.1827;3.7228,4.977,.3834;3.7316,6.4005,.3507;4.9259,7.0691,.0888;7.3885,4.2379,.2565;6.1523,4.9606,.2341;6.1641,6.3815,.1708;7.39,7.0493,.0858;9.8445,4.2549,.5531;8.6131,4.9542,.4419;8.6093,6.3607,.3175;9.8491,7.0522,.2872;12.2963,4.2572,.5384;11.0725,4.9708,.6319;11.0563,6.3922,.5058;12.3041,7.1184,.4197;14.7546,4.3067,.2468;13.5447,4.9854,.4644;13.5423,6.3987,.4978;14.7717,7.0993,.3738;17.22,4.2699,.0543;15.9857,4.9891,.1928;15.977,6.3885,.2517;17.1868,7.13,-.0545;19.6785,4.2745,.1284;18.4364,4.9389,.1403;18.4845,6.3854,-.0155;19.6882,7.1076,.3624;-.0261,8.4918,.4142;-1.2246,9.2232,.3832;-1.227,10.6568,.2551;-.021,11.3793,.0503;2.4547,8.4736,.2146;1.2011,9.1654,.0218;1.2179,10.6379,-.2074;2.4894,11.3572,-.0163;4.8975,8.4575,-.3611;3.6305,9.2033,-.2456;3.6864,10.653,-.028;4.9142,11.336,.1171;7.4165,8.4722,-.2409;6.1572,9.2331,-.4051;6.1525,10.6468,-.0081;7.3622,11.3163,.1655;9.8384,8.4519,-.1403;8.6215,9.2213,.0431;8.613,10.5934,.1183;9.8574,11.3125,.149;12.3241,8.4532,.0602;11.1121,9.1929,-.2808;11.0827,10.6438,-.0321;12.2863,11.3469,.0385;14.7962,8.4965,.1117;13.5593,9.1233,-.2429;13.5389,10.6893,-.2982;14.7761,11.3818,-.0239;17.2156,8.5613,.194;15.9868,9.2397,.0911;15.9898,10.6672,.012;17.226,11.3419,.1134;19.6631,8.5146,.3848;18.4278,9.2336,.3045;18.4292,10.6584,.2916;19.6732,11.3663,.2843;-.0066,12.7589,-.037;-1.2044,13.5019,.1189;-1.2261,14.9099,.0469;-.017,15.6444,-.3284;2.4927,12.7528,.0503;1.2589,13.4493,-.302;1.2796,14.9272,-.36;2.489,15.6274,.083;4.9114,12.7483,.2933;3.6891,13.464,.2147;3.6816,14.9021,.2479;4.9127,15.6009,.3546;7.3724,12.7378,.3327;6.1471,13.4535,.3782;6.1518,14.8731,.3738;7.3796,15.5495,.2601;9.8476,12.7232,.2371;8.6,13.442,.2954;8.584,14.8457,.2191;9.8066,15.5728,-.1532;12.2956,12.7387,.2588;11.0666,13.414,.2363;11.0925,14.8305,-.0931;12.3347,15.5655,.0533;14.7308,12.7783,.1643;13.5292,13.4669,.2705;13.523,14.9032,.2408;14.771,15.6349,.3104;17.2548,12.7846,-.0832;15.9652,13.5326,-.0232;15.9967,14.9464,.3285;17.2193,15.6273,.3931;19.6844,12.7899,.2473;18.4791,13.511,.2257;18.4631,14.9068,.3192;19.6917,15.6171,.2651;.0002,17.1073,-.1008;-1.2315,17.7739,.3039;-1.218,19.186,.3242;.02,19.8794,.2329;2.4731,17.0295,.2397;1.2676,17.7756,.1702;1.2636,19.1591,.2612;2.5042,19.8716,.266;4.9013,17.0048,.3299;3.7036,17.7329,.3671;3.7174,19.1617,.3153;4.9449,19.879,.2076;7.3984,16.9767,-.0767;6.1205,17.7284,-.0024;6.1617,19.1765,.1653;7.3826,19.8517,.0938;9.8497,17.0304,.0254;8.6424,17.7319,.0795;8.6293,19.1304,.095;9.8598,19.833,.1277;12.3032,16.9851,-.2721;11.0604,17.7182,-.0299;11.0815,19.1211,.0902;12.3125,19.8479,.1203;14.7922,17.0319,.2262;13.5873,17.7414,-.1833;13.5443,19.1802,.0428;14.755,19.8775,.0355;17.2249,17.0462,.4411;15.9987,17.749,.3208;16.0032,19.1636,.1211;17.2148,19.8424,.0667;19.6867,17.0541,.3617;18.4529,17.7615,.4334;18.4439,19.1711,.2883;19.6716,19.8928,.2287;-.1273,16.5404,-1.4586;6.6739,17.293,-1.2987;13.037,17.3407,-1.4788;1.3877,14.1521,-1.5836;10.423,15.1133,-1.385;16.608,13.2447,-1.3052;1.147,9.7526,-1.3515;6.906,8.8562,-1.5809;13.529,9.8717,-1.4777;4.1023,8.7207,-1.5475;10.4353,8.7021,-1.4686;17.8822,6.7793,-1.2852;-1.7684,2.6291,-1.5744;5.5304,2.6334,-1.5307;13.936,2.6227,-1.3576;1.284,1.4773,-1.4419;8.7666,1.5284,-1.3966;16.5721,.2463,-1.6143;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5271515</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4869048</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0263010</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6399342</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6088059</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0463198</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5659966</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5434869</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5980541</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5878546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0326667</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6137356</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6112813</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304234</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6149033</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6134985</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6150626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6141421</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6151228</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6144138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297468</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.614831</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.851306276378e-2 -2.261288069081e-2 1.941905166543e-3 7.058930995624e-3 -1.293467170588e-2 -3.092566505479e-3 -1.849497046125e-2 -1.030060252764e-2 -1.949623184464e-2 -4.491860340597e-3 1.600029112127e-2 1.375752614453e-3 -7.985372098433e-3 -1.585903025219e-2 -1.286539375783e-2 9.508804348740e-4 2.564505113919e-2 -4.665885323288e-3 1.040511559653e-2 -2.115451023344e-3 -9.372225708593e-3 -3.713768849710e-4 8.860409931623e-3 -7.436215513152e-3 -3.186724408567e-3 4.129145430832e-3 -1.404352817274e-2 -2.729163246955e-2 1.800124911811e-2 -7.542051259592e-3 -2.012392348103e-3 2.970362867003e-2 1.172274082843e-2 -4.558067538602e-3 -3.795448108158e-2 1.125034546490e-2 -1.856368796296e-2 3.191522070531e-3 -2.210725617428e-4 -5.907567921182e-3 3.466015721368e-2 -1.461753072673e-2 1.825263898379e-2 -1.050611634151e-2 3.217078877436e-3 -7.057255462977e-3 9.641581517832e-3 -8.547814583396e-3 4.439309961805e-4 -1.626855101500e-2 
2.116267951872e-2 9.454495005477e-3 -2.151834396795e-2 1.101628737452e-2 -1.576422690603e-4 -1.276470540530e-2 -1.114498786412e-2 1.479065858716e-2 3.272507528396e-3 1.953186831355e-2 8.533383502112e-3 -1.196973026911e-2 1.429010097961e-3 6.401541187314e-3 3.023950783316e-2 -5.755654184457e-3 -2.766141229963e-2 -1.776104234488e-2 -5.180812939638e-3 3.359875928799e-3 5.815408644737e-3 -1.323867578090e-2 -4.972047857919e-3 -6.981902120769e-3 -2.164569056171e-3 7.987565367657e-4 1.374867207904e-2 -1.876535116104e-2 -6.863206505403e-3 1.257666363987e-2 -1.599950185377e-2 2.480693831864e-2 -1.053741242036e-2 1.353477460699e-3 -2.639747174123e-2 1.412955779743e-2 -2.350195650550e-2 1.911462100707e-2 1.984775726113e-2 2.293552213401e-2 -5.948088895500e-3 -3.862717026107e-3 -7.105178759752e-3 1.249114254339e-3 -2.885416058356e-3 -1.213851766337e-2 1.561663672491e-2 4.050934590441e-3 1.340065525889e-2 1.379995943179e-2 4.430474516968e-2 3.289437390739e-3 -1.139831195392e-3 -3.818245390424e-2 -6.909137064078e-3 
-2.198391197653e-2 2.932306566749e-3 -6.026910058077e-3 8.199788047991e-3 5.381746066813e-3 -9.491050681657e-4 8.632788583120e-3 -1.688150327921e-2 -6.016083559994e-3 3.235343245811e-2 1.144086097620e-2 -2.479103131257e-3 -8.055045246568e-3 1.394444615905e-2 1.010385209212e-2 -3.003869605874e-3 -1.427436822878e-2 -2.209541347062e-2 7.422716015771e-3 -9.096734968903e-3 -2.327403504071e-2 -7.672759646141e-3 -5.072396872251e-3 -1.371477044510e-2 -1.277260913766e-2 1.816651077887e-2 -9.930283413428e-3 -1.816362927703e-2 -7.544082369627e-3 1.637393227285e-2 -1.099194144601e-2 1.333490511667e-3 -7.499728257742e-3 1.593959526661e-2 1.869546318927e-3 -3.590904768523e-2 1.603727987780e-2 -5.071324232691e-3 9.030563929663e-3 -1.597559547646e-2 6.544899807482e-3 -3.808039267365e-4 2.838384095598e-3 1.427526112347e-2 2.949257171962e-2 1.931482631324e-2 -3.730426462142e-3 2.619218047689e-2 1.561393590677e-2 1.462638160306e-2 2.012985452925e-3 1.069995069453e-2 9.970001003469e-3 -1.576414823333e-2 9.077663073165e-3 
2.134197646572e-2 2.891849327737e-3 -1.945067201295e-2 -1.476991775460e-2 1.520425496299e-2 1.318272874019e-2 -6.494268736809e-3 -1.139499449147e-2 2.158821861892e-2 7.476770779505e-3 7.462232897950e-4 3.164466962297e-3 -1.746890292857e-3 -5.083600323036e-3 -9.764353472419e-3 -9.697611984730e-3 4.288866412538e-3 1.628190007194e-2 8.782396950943e-3 3.839673920993e-3 -3.134035686640e-2 7.983706072025e-3 -6.327219219688e-3 -2.172466158754e-3 -1.745902797657e-2 6.580344129266e-3 -1.710218734440e-3 -4.757350454200e-3 -5.590356299759e-3 1.374202931943e-2 -8.740829891040e-3 -3.448512999523e-3 -1.254447357518e-2 -3.076266034043e-3 1.218400117386e-3 -5.217400261335e-3 -1.665697199047e-2 -7.902320148013e-3 1.664235256826e-3 4.082703469941e-2 -1.029153333948e-2 7.973189455707e-3 -1.733072993597e-2 5.055977397016e-3 -4.965571890558e-3 -3.371590119450e-2 -5.644555431434e-3 6.331656923440e-4 1.706460104727e-2 2.283124386403e-3 -1.818074099446e-3 -3.242559386378e-3 1.576987378567e-2 -1.207901300744e-2 1.366510220162e-2 
9.273716799474e-3 2.070988976410e-2 -2.505252483519e-2 -1.591250986939e-2 -1.908900768495e-2 1.069996237731e-2 -1.117084168726e-2 6.423499211912e-3 1.238698104335e-2 1.189544234135e-2 -1.281392968781e-2 -6.981395326468e-2 2.185270287190e-2 5.972555048127e-3 1.638831733849e-2 7.136854029442e-3 -3.120751236667e-2 1.871702500667e-2 -1.455421000434e-2 1.378903638840e-2 -1.488919834677e-3 -1.004215373464e-2 1.188034225114e-2 -2.017134825496e-2 -2.663776472002e-3 8.352218986561e-3 -4.405099362972e-3 -1.177987654588e-2 2.126518231999e-2 -2.718761173311e-2 -1.688930770466e-2 -1.346089067780e-2 3.050874518411e-2 -3.865776985548e-3 -2.266651874184e-3 5.129944903094e-3 -1.985904605632e-2 1.109269157675e-2 -1.228770603767e-3 2.256548213694e-4 -2.992980556457e-2 6.291075492553e-3 5.773013495926e-4 -7.518164312255e-3 2.133085211264e-2 5.654783491636e-3 -1.892620092762e-2 1.680073502863e-2 1.661020786624e-3 1.770406782552e-2 -5.715890801621e-3 -2.306651561684e-2 -2.099691955288e-2 -4.184567423314e-3 -1.240115308795e-2 
-1.352106333068e-2 1.584913530475e-3 -1.035938505389e-3 7.090335906812e-3 -1.030353134261e-3 -5.904426219335e-3 -2.493327961731e-2 -7.345372780167e-3 1.322250707785e-3 -1.961792404146e-3 -2.230462987496e-2 -1.642265226620e-2 1.920903382062e-2 -5.749860545996e-4 -5.369181816288e-3 -7.124419092640e-3 -1.479053639734e-2 5.129213898400e-3 2.966530475474e-3 5.272506875960e-3 2.321923751542e-2 -1.248801891688e-2 2.732404571366e-2 -4.617846495299e-4 2.447347484205e-3 7.625309089295e-3 1.133639740211e-2 -1.065192884447e-2 -2.291386544107e-2 2.300055497688e-2 -3.379514984328e-2 -1.234696844599e-2 1.157274715342e-2 1.845550657850e-2 -2.412870600270e-2 1.159602692319e-2 1.089636125289e-2 1.927665128905e-2 7.681662208273e-3 2.413140003353e-2 2.146495610848e-4 1.563595287985e-2 1.455543477238e-2 -1.431883449047e-2 2.098350254545e-3 -5.783071653442e-3 -1.185461926884e-2 1.134386422788e-2 -2.219754049549e-2 2.207911967267e-2 -1.408480272472e-2 1.619951465097e-2 -1.580430964354e-2 -2.227267252902e-3 -1.976425506080e-2 
1.193236058040e-2 4.422230947206e-3 -8.233432905785e-3 -1.779441890261e-2 1.117850349639e-2 -1.820619625820e-3 -9.479237455684e-3 8.931405321085e-3 -2.570549289470e-2 -1.687643203538e-2 2.793946994158e-2 2.424781169603e-2 5.405779683922e-3 8.843511011600e-3 -4.855310656546e-3 2.347148938575e-2 1.958788472006e-3 -1.115019094383e-2 1.605908412426e-2 -7.391488971724e-3 1.331320676939e-2 2.542533550515e-2 1.722603394921e-2 -4.730019671138e-3 1.359664342563e-2 -1.582204418980e-2 6.273831759164e-3 -1.305911963272e-2 -1.399352602818e-2 1.954250325270e-3 1.099111713318e-2 -1.862636160236e-2 -1.829875187416e-2 2.117699377560e-2 -6.493565171619e-3 -1.058479273437e-2 -1.932022865554e-2 -5.203514863782e-3 1.048040397303e-2 -9.902162716164e-3 -1.787883909209e-2 -1.317541899245e-2 7.779861618925e-3 -7.437380677044e-3 1.788144172924e-2 -2.331802823779e-2 -9.346751673850e-3 1.140901962220e-2 1.036827278024e-3 -2.471672886913e-3 1.094206360856e-2 -2.129509047839e-2 1.326976214203e-3 -2.387751268079e-2 3.334958416847e-2 
-1.569927114953e-2 -4.873376819566e-3 -1.758306976691e-3 1.583481070819e-3 1.508577798523e-2 -1.545745361549e-2 -1.050217396632e-2 -2.972672000806e-2 1.169406392212e-2 -2.286708424532e-2 3.615237012197e-2 6.670009226038e-3 -2.648073234047e-3 -3.086109307400e-2 6.451992497999e-3 4.863870978388e-3 7.651975599731e-3 -6.536524433981e-3 7.524544043185e-4 -3.641926851935e-2 1.398910864703e-2 -3.707412878319e-3 1.183705671284e-2 7.517476518111e-4 -2.566649718441e-2 6.703257935656e-3 3.191129436186e-2 1.692345835895e-3 1.053565823512e-2 -8.703794376437e-3 9.151151306188e-3 2.492420275494e-2 -6.709786403234e-3 -5.443791994754e-3 -1.598098323900e-2 5.463662211967e-3 -1.366611946462e-2 1.262990094936e-2 9.322864767220e-3 -1.136709178460e-2 3.068102883345e-3 4.787283420873e-2 1.279575270306e-2 -8.309586347466e-3 -2.591312658097e-2 1.743233152046e-2 -5.584802989900e-3 1.584464572669e-2 -5.705614167256e-3 2.699431201644e-2 2.805523792869e-4 9.694079398936e-3 2.845456440740e-3 -1.758263434829e-2 1.106025702722e-2 
7.547672683175e-3 6.304179170973e-3 1.272762095701e-2 4.759891122012e-3 7.414786574760e-3 -8.534695339982e-3 -6.409653656996e-3 3.103131353629e-3 -7.211248838681e-3 6.060663714703e-3 1.086560319021e-2 1.463288257082e-2 2.121190743003e-3 2.900835204898e-3 1.622032365700e-2 -5.429444018888e-3 -8.342068213870e-3 8.999463328431e-3 6.614655909645e-3 8.490375232892e-4 -5.953358213012e-4 3.304724814437e-2 -4.413994897336e-3 -7.702186590782e-3 -2.364901104664e-2 -1.456793542751e-2 1.347065769918e-2 -1.018453996524e-2 -1.448780195151e-2 8.219514332596e-3 3.431790725691e-2 9.091599020778e-3 -2.221352978425e-2 -1.724463149207e-2 -8.289802563436e-3 -2.295608813308e-2 -2.928320876032e-3 6.438524700370e-3 -2.961634752419e-2 6.980083296159e-3 -3.386880082597e-2 3.463833649833e-3 8.427121744508e-3 1.921004588289e-2 6.633437138217e-3 -2.962590968479e-2 1.983005105634e-2 1.382170885691e-2 -3.122382439212e-3 2.352512211592e-2 2.348861657740e-2 5.870866576901e-3 -1.303113492097e-2 1.888954908650e-2 -1.539982719970e-3 
3.151861716524e-2 1.768146016406e-2 1.155851343436e-2 -9.668085130244e-3 1.792490884701e-2 7.068901505782e-3 2.124261868007e-2 1.443454597852e-2 -6.715941176417e-3 -2.301125227418e-2 -7.939177101258e-4 9.847590198797e-3 1.562178168175e-2 9.796835343894e-3 -1.773903820220e-4 -1.876758257485e-2 4.546498125715e-3 -4.664117164824e-3 1.613254776461e-2 2.729718881791e-2 -2.772871148478e-2 -3.330015353032e-2 8.539489596138e-4 -4.597529126146e-3 1.475234174164e-2 -9.192878028401e-3 -1.098464277343e-2 -1.836588560867e-2 -1.696294215831e-3 2.306982272786e-3 -1.012791954930e-2 7.913429584975e-3 3.745348797090e-2 -1.290268580589e-2 -1.183106070043e-2 7.869582788268e-3 -1.364637834397e-2 -3.991501640865e-3 -1.796585645205e-2 2.080770812580e-2 -1.950874524462e-3 5.843082260497e-4 2.010973405684e-2 -1.302464544776e-2 2.846331267665e-2 3.922428980917e-3 -1.330563260193e-3 -1.043658581422e-2 -1.854026716725e-3 -1.531915999320e-2 -1.276844726343e-2 4.727914753777e-3 -1.194439133589e-2 7.817382812289e-3 4.924256588572e-2 
3.007767273377e-2 -1.468274393718e-2 2.536161933778e-2 1.163655529893e-3 -1.664867574929e-2 -8.533986963567e-3 1.751806444916e-2 3.407619262672e-3 -1.684686401746e-2 3.925310691912e-3 -1.418943038392e-3 -6.706443706468e-3 1.116759724215e-2 1.201478852977e-2 3.486660904503e-4 8.094481171487e-3 8.253641757471e-3 -8.799417726763e-3 -3.095130877983e-2 1.529136100741e-3 1.563959149970e-2 -1.347107524390e-2 -9.906440116616e-3 1.616041672173e-2 3.707856312665e-2 -1.378902900700e-3 -1.478114702037e-3 -1.247618503402e-2 5.218474429815e-3 7.222332196914e-3 1.202099801420e-2 -9.254637320431e-3 -1.077078120114e-3 5.618967813428e-3 -1.983074633079e-2 -1.347942620968e-3 1.969032239675e-2 2.089003470751e-2 6.218867385745e-3 9.671788616704e-3 8.928828353145e-3 -8.388050725751e-3 -5.083547158462e-3 1.426608612008e-2 -1.249247257479e-2 3.025171084934e-2 1.608450496017e-2 1.214199278313e-2 -8.183352083683e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">6.386281023729e-4 1.692004148431e-1 -3.817369822435e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.981395326468e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.527922601909e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.981395326468e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016369086360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954230083859e-1 5.086619139758e-1 4.646911040891e-1 7.523612760635e-1 4.552839735464e-1 5.009388865294e-1 1.871783564961e-1 4.880342193688e-1 4.897870449911e-2 3.188899898477e-2 6.241605733893e-3 3.109239662678e-2 4.559464206050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022275894654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026705139390e-1 5.037491770340e-1 4.683783657198e-1 7.632832110258e-1 4.577896416053e-1 4.731363674865e-1 1.830150765223e-1 5.078624226645e-1 4.627887028903e-2 2.656301171034e-2 5.635254826387e-3 3.508629828459e-2 4.882768354670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988275305526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897150867537e-1 5.859641472337e-1 3.929026938578e-1 5.780411857038e-1 4.013923615664e-1 5.359439199431e-1 3.057597022396e-1 5.098389363574e-1 4.938941574491e-2 6.439807624330e-2 6.245962326469e-2 5.650498578333e-2 5.596517083387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033632612995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154737523051e-1 4.988624142511e-1 4.699887706813e-1 7.529044669343e-1 4.933303589727e-1 4.938012198123e-1 1.949572817152e-1 4.550894110444e-1 4.800201849794e-2 2.845693137128e-2 1.242726563789e-2 2.568773626991e-2 4.465098550191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013560010721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950065434703e-1 5.089227811528e-1 4.543690969973e-1 7.586238855626e-1 4.584279871428e-1 5.029030226185e-1 1.875161866987e-1 4.871371864686e-1 4.768999776514e-2 3.082917460045e-2 6.254480317045e-3 2.935524709110e-2 4.652442083549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996544775249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998856859229e-1 5.814695217944e-1 4.012392443309e-1 5.939951710916e-1 3.971761578368e-1 4.890632126979e-1 2.928404201204e-1 5.558103574031e-1 5.665460802257e-2 5.656373818447e-2 5.973107043076e-2 6.238171127767e-2 4.973387613520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983708440117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974079087560e-1 5.841285970878e-1 3.982404884605e-1 5.824256990097e-1 3.877668106758e-1 5.003161404864e-1 2.870952460286e-1 5.640917583268e-1 5.317695078739e-2 4.955585206394e-2 6.508181796982e-2 6.440504442994e-2 5.001612603416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017108140941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912910552557e-1 5.101553767008e-1 4.586977427204e-1 7.593162674714e-1 4.608305602540e-1 4.957820356369e-1 1.914120613954e-1 4.858104081079e-1 4.761223834811e-2 3.147955751009e-2 7.180272475161e-3 3.064500431012e-2 4.689556075474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989060016854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793055418491e-1 5.180870711457e-1 4.557416664428e-1 7.506123935420e-1 4.331100424477e-1 4.971012854792e-1 1.814409200139e-1 5.110914363331e-1 4.719185240952e-2 3.079226693765e-2 3.788283611565e-3 3.413520995178e-2 4.666204668961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998589107060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761767823688e-1 5.202079904293e-1 4.431938288179e-1 7.525229856206e-1 4.526763239249e-1 5.038276771403e-1 1.799008902123e-1 5.023030805480e-1 4.660332762745e-2 3.503367877387e-2 3.369765304573e-3 3.426967364933e-2 4.850310264279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008544866741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953701521226e-1 5.097881777310e-1 4.289955383663e-1 7.456198709808e-1 4.737567774587e-1 5.155210165587e-1 1.901092660244e-1 4.835334254196e-1 4.644719729252e-2 3.483689194881e-2 6.889897056621e-3 2.863723311594e-2 4.903942266508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974415393090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919197318216e-1 5.841063679263e-1 4.060181531158e-1 5.699624649920e-1 3.841867018996e-1 5.401034605567e-1 2.988979052955e-1 5.210645333181e-1 4.945215511452e-2 5.726082962793e-2 6.809310465824e-2 5.260245671364e-2 5.074752804981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020059445578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981065149302e-1 5.063956420405e-1 4.615515564299e-1 7.693415761292e-1 4.528425501192e-1 4.995613551536e-1 1.791076629018e-1 4.913994403239e-1 4.837223109041e-2 3.197521481724e-2 4.121711756130e-3 3.041139952915e-2 4.687259035641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019353276031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998860683528e-1 5.056378602316e-1 4.671112631870e-1 7.585074801108e-1 4.606275131726e-1 4.738431286674e-1 1.840673938372e-1 5.077635976767e-1 4.526948996848e-2 2.702217195268e-2 5.238973638837e-3 3.565727567534e-2 4.872105955923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996347016306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930709051131e-1 5.825266389351e-1 3.949933647388e-1 5.937823030208e-1 4.080365815157e-1 5.329349573773e-1 3.037351070122e-1 4.984774452254e-1 5.052355119210e-2 6.316684346740e-2 5.952184930454e-2 5.845954571790e-2 5.711792368614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034364317893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141117882868e-1 4.992940510821e-1 4.669713244852e-1 7.582185129005e-1 4.794546585181e-1 4.966377768859e-1 1.948434351909e-1 4.643429126452e-1 4.791496237059e-2 2.995531595110e-2 1.082408484810e-2 2.556022450931e-2 4.623527021885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012539196894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954725656642e-1 5.096807384611e-1 4.535366331016e-1 7.545312049849e-1 4.667896479208e-1 5.057859501204e-1 1.849615195483e-1 4.806214674233e-1 4.730189512025e-2 3.301855483789e-2 5.826151559339e-3 2.841498249495e-2 4.659788565738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992918909354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952622423581e-1 5.837048337201e-1 3.878670614456e-1 6.012375118904e-1 3.974279762633e-1 4.980208425157e-1 2.918712541885e-1 5.524862273747e-1 5.861601574314e-2 5.951136692705e-2 5.606353023132e-2 6.048162055352e-2 5.036842614300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977700944883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955715577096e-1 5.848918485301e-1 4.098398025008e-1 5.617344291738e-1 3.927807935686e-1 4.988791631921e-1 2.965362509628e-1 5.581392610164e-1 5.086625869133e-2 4.600292001753e-2 6.955205926848e-2 6.448339510629e-2 4.842320514521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012599494223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908872348208e-1 5.107938122224e-1 4.620657575519e-1 7.474993741820e-1 4.663397329682e-1 4.967602154142e-1 1.980179732347e-1 4.785999489602e-1 4.764531892790e-2 3.061535541075e-2 8.459901453400e-3 2.917802572825e-2 4.573684334882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998315162196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790997027555e-1 5.183871016391e-1 4.486168701505e-1 7.608423480820e-1 4.449323988704e-1 5.055086937097e-1 1.742372235671e-1 5.026199953592e-1 4.798390651465e-2 3.234490568350e-2 2.032109479379e-3 3.479611893614e-2 4.691378744843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999955053997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829662359833e-1 5.161361494025e-1 4.456166024012e-1 7.548847011569e-1 4.513195153391e-1 4.984480761008e-1 1.798190756444e-1 5.052400348061e-1 4.552558710827e-2 3.323790403044e-2 3.327956868546e-3 3.471886114348e-2 4.871435401217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994206458278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787736539820e-1 5.193528151512e-1 4.392427955360e-1 7.480785906177e-1 4.485261802379e-1 5.041316630290e-1 1.810276128794e-1 5.077290795965e-1 4.547081424154e-2 3.302777572975e-2 3.119948154591e-3 3.559352987262e-2 5.013199924956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016735933786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943996991243e-1 5.101106305235e-1 4.533929131153e-1 7.553809795520e-1 4.895694619039e-1 5.016596329703e-1 1.879228976732e-1 4.643470556166e-1 4.666581097157e-2 3.205295022472e-2 8.235164169834e-3 2.668497967720e-2 4.631375826348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010948804756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972203263035e-1 5.083904085173e-1 4.516586585945e-1 7.386352697320e-1 4.719056226873e-1 5.016485830267e-1 1.947111792727e-1 4.841559541255e-1 4.664890650978e-2 3.414125854276e-2 7.353823158060e-3 2.730232339515e-2 4.717649089092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024064099509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981352349307e-1 5.058040065784e-1 4.656608966058e-1 7.743736102606e-1 4.545719523703e-1 4.778388071091e-1 1.781892171043e-1 5.072667023947e-1 4.661326700530e-2 2.652882415945e-2 4.913120778948e-3 3.502284739314e-2 4.914561281865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984763614827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932442240863e-1 5.880707611321e-1 3.846864684490e-1 5.607730518968e-1 4.247270142037e-1 5.445213632829e-1 2.991037155613e-1 5.077550076942e-1 4.698919306976e-2 6.408066192173e-2 6.830827316516e-2 4.972525818634e-2 5.277862217806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974030144712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883548646707e-1 5.894590947106e-1 4.010618524698e-1 5.943825736906e-1 3.652027016870e-1 5.418248430161e-1 2.845675963417e-1 5.294985820613e-1 5.252014449578e-2 5.389914207902e-2 5.412785093060e-2 6.618548027243e-2 5.294541828611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982537424701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993632656439e-1 5.801305689704e-1 4.046430295616e-1 5.833999797878e-1 3.993527838551e-1 5.342324576225e-1 2.962071157602e-1 5.078251484261e-1 4.999950067618e-2 5.697170761674e-2 6.479315697727e-2 5.423551633877e-2 5.138319346401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992736898460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947774830966e-1 5.811354842043e-1 3.978140118576e-1 5.892276368994e-1 4.064379314260e-1 5.320272088694e-1 3.015464294604e-1 5.043989360504e-1 5.041254743078e-2 6.468606250131e-2 6.033910458740e-2 5.483511715891e-2 5.509894491768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033005700125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167730613345e-1 4.966187351008e-1 4.644151734162e-1 7.804597121225e-1 4.633616838766e-1 4.760136478529e-1 1.737523805436e-1 5.016500633463e-1 4.702785770467e-2 2.673893028891e-2 5.909957748481e-3 3.198009690310e-2 4.830439988613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000220056654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767878502392e-1 5.172426352142e-1 4.477651881549e-1 7.545883307028e-1 4.461537794399e-1 4.972008686642e-1 1.825585408386e-1 5.090062611814e-1 4.633053876445e-2 3.392766523594e-2 2.564048282288e-3 3.785190547745e-2 4.824244445844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994516383776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796119890968e-1 5.172506010758e-1 4.569327422699e-1 7.472495540641e-1 4.373350424857e-1 4.944543185011e-1 1.850657930142e-1 5.104570732663e-1 4.694299158395e-2 3.217467031620e-2 4.242807480999e-3 3.591435107845e-2 4.688444954205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011931379019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930725780510e-1 5.099050627789e-1 4.401524604299e-1 7.564749961839e-1 4.706374535380e-1 5.157690714407e-1 1.844965309088e-1 4.779700184721e-1 4.959134204132e-2 3.498584916362e-2 5.323260647580e-3 2.771380578347e-2 4.583894958004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009968541156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979958121638e-1 5.077618309684e-1 4.432225770349e-1 7.601589891989e-1 4.626244142302e-1 5.139410575476e-1 1.793027454999e-1 4.827094838775e-1 4.978030196674e-2 3.356083880403e-2 4.714982442555e-3 2.866922689811e-2 4.552628052288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973202332900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907060652979e-1 5.863959453156e-1 4.025225058556e-1 5.765354316281e-1 3.825120681224e-1 5.377491358796e-1 2.951570549596e-1 5.242547881585e-1 5.074224506590e-2 5.659622905409e-2 6.380861883785e-2 5.523146139397e-2 5.099078333136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995404128425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815517369456e-1 5.156541134092e-1 4.616186654562e-1 7.506581523609e-1 4.471362503184e-1 4.924036688236e-1 1.875324237287e-1 4.938872575716e-1 4.808133224650e-2 3.424677364297e-2 4.906177082282e-3 3.249778718118e-2 4.522978965762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997337614921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833554437936e-1 5.150056724349e-1 4.495809605475e-1 7.588932905786e-1 4.549310494608e-1 4.935854200233e-1 1.808992502879e-1 4.983105294224e-1 4.637566070637e-2 3.174411902011e-2 4.427510650223e-3 3.349427098373e-2 4.673443701162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000347971039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799925521473e-1 5.177576283408e-1 4.492472227909e-1 7.596939537669e-1 4.586814845670e-1 4.979273752077e-1 1.764310351251e-1 4.958880501578e-1 4.629541108522e-2 3.420789521710e-2 2.818360920623e-3 3.360898203215e-2 4.779801968037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996249958015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834276818551e-1 5.164337101209e-1 4.556971417586e-1 7.633821928328e-1 4.438861752926e-1 4.960082876515e-1 1.722804703975e-1 5.013106513676e-1 4.760085279877e-2 3.494389444833e-2 1.956658910302e-3 3.277120058467e-2 4.655103999576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000500036516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834085092916e-1 5.144891181472e-1 4.531881129127e-1 7.662304673273e-1 4.476455163600e-1 4.916613216367e-1 1.756739454601e-1 5.035774101005e-1 4.590065136225e-2 3.421210532433e-2 3.288912602250e-3 3.351088052217e-2 4.771308546891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998321775094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878585825292e-1 5.135471684933e-1 4.524332218794e-1 7.660239732525e-1 4.540732849779e-1 5.027479240701e-1 1.673578902032e-1 4.909302594361e-1 4.842657536992e-2 3.512884962085e-2 2.710169786959e-3 3.211088275659e-2 4.497299271830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001038317527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876595280934e-1 5.131775136748e-1 4.490315847069e-1 7.713548569090e-1 4.558436164755e-1 5.039964300744e-1 1.676591973420e-1 4.894986452661e-1 4.843700934503e-2 3.548145088393e-2 2.014891921930e-3 3.169371683643e-2 4.518987599768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992066873729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801118422375e-1 5.169193141584e-1 4.532583706496e-1 7.471173984212e-1 4.465215507345e-1 5.008273892752e-1 1.884582144369e-1 4.939430881856e-1 4.870938222334e-2 3.532578140263e-2 3.797723555532e-3 3.154421028524e-2 4.553260816302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013209968872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925801093341e-1 5.097265207520e-1 4.811259697618e-1 7.412027718418e-1 4.404943229722e-1 4.637141801423e-1 1.999696198613e-1 5.223240901602e-1 4.544498947241e-2 2.476630932156e-2 8.218891011589e-3 3.560454351162e-2 4.803765072880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999796301695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786831084311e-1 5.177941925271e-1 4.465513060080e-1 7.600349935984e-1 4.474503523836e-1 5.017402673177e-1 1.765334856681e-1 5.046566577022e-1 4.718453438956e-2 3.342943179148e-2 2.527791598722e-3 3.572582235054e-2 4.748435792800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993383006005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804561883824e-1 5.185043587186e-1 4.491377650064e-1 7.456389950632e-1 4.492039709434e-1 4.984222574862e-1 1.842182395351e-1 5.036975933350e-1 4.694658447994e-2 3.282456953563e-2 4.437475123266e-3 3.267803416581e-2 4.721697423016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014924806591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993680715184e-1 5.053367481774e-1 4.939054242576e-1 7.362741093995e-1 4.489968926603e-1 4.525795313940e-1 2.034995268090e-1 5.136169257809e-1 4.500278631138e-2 2.461594921391e-2 9.820634438906e-3 3.477000123958e-2 4.713820539021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995047726319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765765035326e-1 5.187258690728e-1 4.483111946466e-1 7.428596752229e-1 4.421471262026e-1 5.058296871998e-1 1.914296203165e-1 5.021356636802e-1 4.853938624037e-2 3.552455552071e-2 4.454916046753e-3 3.265719605309e-2 4.585633258403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991445732656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758371533937e-1 5.215944452729e-1 4.400076549036e-1 7.490714915599e-1 4.415319690830e-1 5.069105061577e-1 1.785535734333e-1 5.126795231014e-1 4.775744186960e-2 3.285245007868e-2 2.607189738178e-3 3.391753090598e-2 4.812480315845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998223990859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750612739416e-1 5.204408449593e-1 4.494996517244e-1 7.508645156273e-1 4.370475179939e-1 5.016268380440e-1 1.795328988940e-1 5.149251351800e-1 4.729079186210e-2 3.250722977190e-2 2.542731886687e-3 3.874317784933e-2 4.814138312452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024827778396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065558902892e-1 5.001273900751e-1 4.813809413571e-1 7.699344884733e-1 4.523998951361e-1 4.627661798824e-1 1.819857829927e-1 5.075866831439e-1 4.563828143306e-2 2.601546969612e-2 7.516393076771e-3 3.531996863986e-2 4.760041420024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996765541462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794774690038e-1 5.179302606667e-1 4.497222439319e-1 7.582850229928e-1 4.473794930932e-1 4.995232317120e-1 1.790528097385e-1 5.023108222532e-1 4.678221990945e-2 3.393736127379e-2 2.702531187048e-3 3.231135424231e-2 4.735072145750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995427628975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827451972422e-1 5.164467732718e-1 4.475327985953e-1 7.580806363762e-1 4.489023223923e-1 5.026017613982e-1 1.770842551063e-1 4.997058197786e-1 4.765506838936e-2 3.358136001928e-2 3.270590356595e-3 3.134338593042e-2 4.647766011856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003109414356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843036749201e-1 5.149093533899e-1 4.546392755787e-1 7.519425280416e-1 4.470131422699e-1 4.993692523807e-1 1.794140912749e-1 5.032582375961e-1 4.814504542470e-2 3.306902204950e-2 3.706503209629e-3 3.678768157984e-2 4.655160663990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021958967702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031632979233e-1 5.034980088310e-1 4.913350715380e-1 7.531582985980e-1 4.541588125728e-1 4.551249369754e-1 1.925129364550e-1 5.084089581846e-1 4.488628349346e-2 2.437576728986e-2 8.827249295604e-3 3.513983290680e-2 4.736951363790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995081944700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823588606101e-1 5.161699870597e-1 4.519538919228e-1 7.547141247684e-1 4.465720728358e-1 5.014582077985e-1 1.793208832536e-1 4.982590150287e-1 4.813134667126e-2 3.470373327228e-2 3.309420155021e-3 3.199195724690e-2 4.613844407691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995234754097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839411545903e-1 5.164501757735e-1 4.503888898896e-1 7.643469005222e-1 4.528457512282e-1 4.970887375806e-1 1.695012558587e-1 4.994082757765e-1 4.668219568214e-2 3.269806066524e-2 2.118055485133e-3 3.234798428018e-2 4.741731676511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993297050039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797562426941e-1 5.182862772124e-1 4.517596049353e-1 7.528813825079e-1 4.498591282648e-1 4.944186496720e-1 1.808149285284e-1 5.018104349678e-1 4.726388011018e-2 3.215865849792e-2 3.998164557968e-3 3.370875870426e-2 4.658093938653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995851760424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805177198292e-1 5.165663004613e-1 4.667756479564e-1 7.462194798798e-1 4.469723166815e-1 4.853844400590e-1 1.914295179326e-1 4.958737151033e-1 4.770316591425e-2 3.372329197450e-2 6.211555689532e-3 3.329606957309e-2 4.517853936941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011917437452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935520789466e-1 5.091519083752e-1 4.796985884007e-1 7.525199731829e-1 4.506166553128e-1 4.622300226787e-1 1.912554206092e-1 5.123727615986e-1 4.497470066732e-2 2.568136734649e-2 7.851516926369e-3 3.411177282817e-2 4.790067057931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995892243162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816669936537e-1 5.168609479172e-1 4.469149741063e-1 7.511294651735e-1 4.536743342487e-1 5.043762129873e-1 1.806577933794e-1 4.958978116812e-1 4.768774296727e-2 3.437669783031e-2 3.737631063725e-3 3.300738418075e-2 4.590425397242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997386548028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813726224471e-1 5.170695927680e-1 4.474991586943e-1 7.685436082405e-1 4.513062968251e-1 5.030766439407e-1 1.698847138912e-1 4.966233658372e-1 4.838224575571e-2 3.364942348195e-2 2.050267027175e-3 3.169958833330e-2 4.622902078586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001576682620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774091150127e-1 5.190364891553e-1 4.564500983566e-1 7.550649061808e-1 4.500018639733e-1 4.900439077677e-1 1.838310571174e-1 5.026530725338e-1 4.593571544004e-2 3.519086755007e-2 4.109111165667e-3 3.405488083861e-2 4.779559752779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003416502530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845251552833e-1 5.146760082532e-1 4.522372942648e-1 7.576978711042e-1 4.546334489184e-1 4.928576728786e-1 1.786078971687e-1 5.014028307364e-1 4.622798723932e-2 3.298274495103e-2 3.722650383447e-3 3.629697697399e-2 4.754796437408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994902700637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775050727058e-1 5.187809538048e-1 4.445969040710e-1 7.505006884662e-1 4.395154525862e-1 5.078103877515e-1 1.816334194838e-1 5.070759155488e-1 4.827579604950e-2 3.423703170237e-2 2.938266281147e-3 3.536960397645e-2 4.666320820911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017504591248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972281100762e-1 5.076251138736e-1 4.396778440784e-1 7.612961567897e-1 4.726606246162e-1 5.124906597130e-1 1.849655857509e-1 4.792890607684e-1 4.827466478837e-2 3.433809345560e-2 5.486740018429e-3 2.696025981947e-2 4.721167749932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985118724847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895006796515e-1 5.871097862137e-1 3.867933053120e-1 5.845914792217e-1 3.905758497607e-1 5.492419894749e-1 2.945513408080e-1 5.195592433674e-1 5.178142534262e-2 6.003161528448e-2 6.087231952881e-2 5.670630344880e-2 5.380338743241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018096272079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938488606117e-1 5.089036929324e-1 4.863407998005e-1 7.451042418525e-1 4.496150623923e-1 4.600160538575e-1 1.979360258635e-1 5.118987273741e-1 4.514702782167e-2 2.449240444805e-2 8.569050168276e-3 3.857886726756e-2 4.764545768912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013570945484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900943841685e-1 5.132811381408e-1 4.703504624751e-1 7.654789102472e-1 4.342118337305e-1 4.758030283131e-1 1.723215425386e-1 5.265383045309e-1 4.697651613871e-2 2.606017301713e-2 4.048164013023e-3 3.879811338192e-2 4.960837478876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978427885172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935778574276e-1 5.864115797199e-1 3.802975313185e-1 5.788591822117e-1 3.957897062864e-1 5.497276017531e-1 2.928855185385e-1 5.207102436344e-1 5.023722060085e-2 6.079995063209e-2 6.419518732452e-2 5.177902438534e-2 5.315728133919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016088801687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962398134469e-1 5.072964167472e-1 4.448948866754e-1 7.562969796389e-1 4.796290113410e-1 5.069986184676e-1 1.913500571786e-1 4.729301002053e-1 4.672004400639e-2 3.392813295418e-2 7.005435969862e-3 2.595376394792e-2 4.684554110756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012202263466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925841808172e-1 5.090841888631e-1 4.627744129589e-1 7.602576823325e-1 4.592493050145e-1 4.958533354605e-1 1.873248516821e-1 4.837968660694e-1 4.833012294657e-2 3.088261634684e-2 7.633179345107e-3 2.879746192004e-2 4.563405970914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995335331307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782957712046e-1 5.189865515878e-1 4.410777669620e-1 7.522385885080e-1 4.536292239922e-1 5.029088504877e-1 1.777221675442e-1 5.053675780165e-1 4.596022458685e-2 3.309299162405e-2 2.920674944993e-3 3.406719823673e-2 4.906774361160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995617653241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799856006848e-1 5.174549103051e-1 4.411089563120e-1 7.542491357464e-1 4.597440171845e-1 5.022434014188e-1 1.789215048694e-1 4.986296835199e-1 4.557243614206e-2 3.326187284184e-2 3.866773776520e-3 3.239362891900e-2 4.818573152117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014864486282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999261901728e-1 5.073841562692e-1 4.614740710608e-1 7.516697433014e-1 4.603100861451e-1 5.088675429930e-1 1.841352515604e-1 4.785297893622e-1 4.977796514844e-2 3.525292808336e-2 5.472953408446e-3 2.724738130851e-2 4.481642746815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038146472774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125759157978e-1 5.030551762490e-1 4.774063726460e-1 7.589214989876e-1 4.976601244296e-1 4.900590997149e-1 1.872489585728e-1 4.506610320311e-1 4.831978506446e-2 2.893169441887e-2 1.305191764390e-2 2.460815456597e-2 4.564674265208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974337382316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970942700998e-1 5.872075786798e-1 4.180347247610e-1 5.502100625184e-1 3.964883431092e-1 5.061039884681e-1 2.884392341324e-1 5.551643357892e-1 4.987606603698e-2 4.300328149610e-2 7.111704240650e-2 6.384806972445e-2 4.775038509393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996902033696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977539620235e-1 5.830056168307e-1 3.764294496709e-1 6.075348998048e-1 4.064682804804e-1 5.114564745263e-1 2.881338487342e-1 5.408151180986e-1 6.094866991822e-2 6.601169100849e-2 5.057553376673e-2 5.785435679066e-2 4.991413204231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023842463813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017114884944e-1 5.057166838402e-1 4.605597584537e-1 7.594667811872e-1 4.550932076106e-1 5.064012227200e-1 1.783174149600e-1 4.915974523141e-1 4.963137636625e-2 3.457683723304e-2 3.381547703370e-3 3.001326771469e-2 4.737542521558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990782969868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999197897872e-1 5.804196555903e-1 4.069013087518e-1 5.957572796313e-1 3.777932533845e-1 5.329565390960e-1 2.958890347872e-1 5.221115278634e-1 5.265908387991e-2 5.504038472062e-2 5.753754646270e-2 5.997075554849e-2 5.382681036443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979318736527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897139797280e-1 5.875168028141e-1 3.838974099387e-1 5.532208545231e-1 4.239359729835e-1 5.427095562172e-1 3.064298921262e-1 5.073710581090e-1 4.662188619858e-2 6.460672658001e-2 6.869076812503e-2 5.095868801264e-2 5.364514117088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020349813633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011440973997e-1 5.049352836671e-1 4.636066434986e-1 7.682430654896e-1 4.534237142456e-1 4.786496993945e-1 1.784831082101e-1 5.092640664497e-1 4.633926917035e-2 2.698514508329e-2 5.107412992015e-3 3.517729045291e-2 4.899101757971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994764251299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795176110428e-1 5.170054512655e-1 4.579939966001e-1 7.530820308522e-1 4.423698863561e-1 4.935564304018e-1 1.809576963356e-1 5.055831287637e-1 4.750407745991e-2 3.056245315584e-2 3.756263329999e-3 3.641721925944e-2 4.645800647597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977821759455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891788046042e-1 5.894263417928e-1 3.885178898974e-1 5.567102458256e-1 4.196136132707e-1 5.465180275363e-1 2.940695277396e-1 5.157101551876e-1 4.691651357626e-2 6.039288095944e-2 6.870029411434e-2 4.941618368519e-2 5.265128126584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999356214028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028894606974e-1 5.786450839372e-1 3.998134109129e-1 6.019222349760e-1 3.958310841086e-1 5.324151666360e-1 2.928313230623e-1 5.126020535539e-1 5.201322228998e-2 5.862563820069e-2 5.659062219462e-2 5.937561096093e-2 5.580130249733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018889817713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025848756813e-1 5.033740703528e-1 4.917675294149e-1 7.554189328222e-1 4.506398372018e-1 4.517543924574e-1 1.899788248545e-1 5.129646089215e-1 4.526160082283e-2 2.478179943050e-2 7.466217123136e-3 3.529422783688e-2 4.760290079321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995386344612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854196563605e-1 5.154004966369e-1 4.525710141674e-1 7.528605603868e-1 4.493911534630e-1 4.944089007902e-1 1.791740416933e-1 5.034690999820e-1 4.670392731648e-2 3.167771411489e-2 3.825383449315e-3 3.355016894371e-2 4.693422730742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973670132930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847822070350e-1 5.925667910379e-1 4.018482114198e-1 5.570553911256e-1 3.932789055558e-1 5.406637107974e-1 2.976621448497e-1 5.274571973904e-1 4.828394654162e-2 5.739646780683e-2 6.826964622356e-2 5.330306596015e-2 5.110244718571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027937959224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021221681898e-1 5.083510076805e-1 4.353182607232e-1 7.717722515964e-1 5.072642614508e-1 5.187166126357e-1 1.739651839564e-1 4.505430555969e-1 4.884854516185e-2 3.204719793134e-2 9.509281762890e-3 2.319377613444e-2 4.628635640405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994999608703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782061207531e-1 5.177694017743e-1 4.556225728796e-1 7.454328996915e-1 4.396461138784e-1 5.064591688932e-1 1.862286633619e-1 4.990364491000e-1 4.984388372091e-2 3.594161406971e-2 3.083493983380e-3 3.241114995889e-2 4.531807663765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990144741490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776921408993e-1 5.188771286993e-1 4.482179065967e-1 7.513133953982e-1 4.438079614116e-1 5.035063323554e-1 1.781585329587e-1 5.051008364393e-1 4.757425469198e-2 3.311508559243e-2 3.145640373948e-3 3.318623247676e-2 4.644929359638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034816180097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188654962821e-1 4.966877116327e-1 4.781274023907e-1 7.453987959812e-1 4.845797936753e-1 4.834780036090e-1 2.045084021770e-1 4.638460136284e-1 4.775397665347e-2 2.571809772831e-2 1.382163374250e-2 2.770627882180e-2 4.432457377477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984197531458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827353750711e-1 5.886746580136e-1 3.885577798709e-1 5.868281565402e-1 3.932195487141e-1 5.378033540821e-1 3.020205622472e-1 5.156450086862e-1 5.075545191375e-2 6.276288211842e-2 5.803799932197e-2 5.949202380548e-2 5.766473107257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022068745646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045587364244e-1 5.034619498403e-1 4.723023570091e-1 7.619451263307e-1 4.582176388007e-1 4.698329819977e-1 1.836121416791e-1 5.060531820068e-1 4.585882312943e-2 2.673182176858e-2 5.709893207064e-3 3.510388310500e-2 4.868021034739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016782824749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988417468760e-1 5.053373140553e-1 4.681883381688e-1 7.518210743450e-1 4.492547232387e-1 4.910402813918e-1 1.954949795655e-1 4.947436969427e-1 4.783877360587e-2 3.031454975660e-2 6.822434607638e-3 3.144156247685e-2 4.564334971824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011334894868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924731489673e-1 5.090896589062e-1 4.612395523192e-1 7.510557005060e-1 4.470682847656e-1 4.929987341767e-1 1.978938755336e-1 4.959665253723e-1 4.792520550403e-2 3.028258920813e-2 7.816533245101e-3 3.145635101719e-2 4.606873534668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994061391562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995983309563e-1 5.787340294994e-1 4.063666209726e-1 5.838493119758e-1 4.004059348025e-1 4.699731114308e-1 3.023323647603e-1 5.647301022495e-1 5.324064735521e-2 4.875374393274e-2 6.759680446954e-2 6.683609959593e-2 5.164428956157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996488130448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.072557565678e-1 5.753970515205e-1 3.987358340632e-1 6.043231513220e-1 4.091739271243e-1 4.694957690464e-1 2.948967563200e-1 5.526783125950e-1 5.594404795154e-2 5.409009550735e-2 6.029922636352e-2 6.307536506514e-2 5.112283700108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008477276130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933362477538e-1 5.089117981685e-1 4.591436289350e-1 7.517508848849e-1 4.449887720830e-1 4.963899988079e-1 1.953855098849e-1 4.945173816864e-1 4.841000334291e-2 3.221231245984e-2 6.454758270437e-3 3.119736008609e-2 4.577861976655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013851318187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889173618811e-1 5.131192137729e-1 4.673458045043e-1 7.545540983552e-1 4.442069734711e-1 4.788161170533e-1 1.846594869700e-1 5.200553070959e-1 4.595817591297e-2 2.606657362627e-2 5.445740656529e-3 3.572222822256e-2 4.898423666490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998775827902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768410159353e-1 5.197340365531e-1 4.324039490816e-1 7.562545999727e-1 4.498604240025e-1 5.108678782556e-1 1.798533160383e-1 5.054343562613e-1 4.715869725366e-2 3.403429113917e-2 2.944942813293e-3 3.492711283624e-2 4.846120775951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995504369169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763319041139e-1 5.201832980363e-1 4.474720929472e-1 7.533445750470e-1 4.447262857621e-1 4.989197557169e-1 1.805011948889e-1 5.070065104723e-1 4.661864362261e-2 3.373078952544e-2 3.486323327488e-3 3.472999028926e-2 4.845300541978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017187997890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973469421611e-1 5.068411276698e-1 4.655946019772e-1 7.623929157961e-1 4.468668806363e-1 4.796671982535e-1 1.821037366164e-1 5.148353798220e-1 4.598862877036e-2 2.673358368000e-2 5.210965467812e-3 3.487914110265e-2 4.872689593653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994576803751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773138962824e-1 5.198220515122e-1 4.467522974689e-1 7.533247265867e-1 4.440553794460e-1 5.070014804988e-1 1.773568106034e-1 5.041483617992e-1 4.822920801420e-2 3.406502890120e-2 2.441089409066e-3 3.325559830115e-2 4.681087492802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993531999393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759868302236e-1 5.196810829631e-1 4.460966514519e-1 7.512042259284e-1 4.387244206027e-1 5.037469667455e-1 1.804377224490e-1 5.126214071436e-1 4.755715670942e-2 3.334312893787e-2 2.838876597497e-3 3.381617385335e-2 4.747735578736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997857853124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788808650447e-1 5.175383143925e-1 4.493100456787e-1 7.618199617620e-1 4.446393590879e-1 5.009135478420e-1 1.751373688507e-1 5.052270239175e-1 4.695716590137e-2 3.309874168941e-2 2.383923200034e-3 3.461204333694e-2 4.733949241984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997643461704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811211273365e-1 5.171976507674e-1 4.453929948785e-1 7.619930125172e-1 4.434736946972e-1 5.061667290765e-1 1.710384950390e-1 5.077158533845e-1 4.684293176318e-2 3.272941689537e-2 1.684886296638e-3 3.436723389706e-2 4.791943515479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020840472929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990738732392e-1 5.056626100258e-1 4.675129577731e-1 7.613914282789e-1 4.583537224767e-1 5.010539589600e-1 1.817743768489e-1 4.818930691896e-1 4.961415523894e-2 3.481332598934e-2 5.616894873556e-3 2.855973336333e-2 4.552036667147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993530506643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777577198595e-1 5.180397275473e-1 4.356536543089e-1 7.526547266085e-1 4.559580219940e-1 5.122253125509e-1 1.811425979024e-1 4.956438596813e-1 4.710999533997e-2 3.589406061899e-2 3.241205815837e-3 3.108073470638e-2 4.712888970903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017531601813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003468635601e-1 5.051776746807e-1 4.547871467434e-1 7.495157387323e-1 4.831027244197e-1 5.059672180810e-1 1.921390399175e-1 4.654805247849e-1 4.746382249777e-2 3.305716348072e-2 7.474783765745e-3 2.733496346339e-2 4.568393768604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997661478925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024914781444e-1 5.792118025793e-1 3.894990197436e-1 6.113007379404e-1 3.961805676868e-1 5.080689582001e-1 2.911551473690e-1 5.384085347956e-1 6.074696786461e-2 6.511168127732e-2 5.189662991409e-2 5.343092556931e-2 5.015902784005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015060568602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946549158176e-1 5.100356704377e-1 4.638929458312e-1 7.486742869238e-1 4.662081234980e-1 5.005244418882e-1 1.888064802203e-1 4.802351056498e-1 4.788759083859e-2 3.376961269297e-2 7.000082130862e-3 2.705659669313e-2 4.631471598015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983961785296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930784418918e-1 5.843884269618e-1 4.095160928007e-1 5.738888784206e-1 3.977249901478e-1 5.040075074836e-1 2.932362161357e-1 5.483396971947e-1 5.404478467469e-2 5.281388538357e-2 6.349919744510e-2 6.251048517415e-2 4.691318158165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995987272449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049394192550e-1 5.783320449420e-1 4.118822081840e-1 5.928099479033e-1 3.965607858429e-1 5.039609796710e-1 2.914548346738e-1 5.376167549316e-1 5.621172354411e-2 5.766662074421e-2 5.992753446373e-2 5.685916362534e-2 4.776525466770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017711389733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013210648567e-1 5.038904550125e-1 4.610637092396e-1 7.492737947357e-1 4.867017640597e-1 4.988354042331e-1 1.946749322955e-1 4.617046170091e-1 4.695696120161e-2 3.197082527397e-2 8.677396223728e-3 2.739665903535e-2 4.524380655611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994177015404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836714839092e-1 5.161906714830e-1 4.514429627204e-1 7.581157882776e-1 4.455779878311e-1 4.998258964615e-1 1.739965668935e-1 5.049543379702e-1 4.714035009852e-2 3.124972017564e-2 2.785433285437e-3 3.220470255178e-2 4.702111374613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993214973282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795561770926e-1 5.177932573755e-1 4.381611584725e-1 7.522554846734e-1 4.516836559202e-1 5.065022182793e-1 1.811100454011e-1 5.026208058335e-1 4.605958314358e-2 3.295670459535e-2 3.335225415923e-3 3.269926590744e-2 4.848139117161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994768679250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813709797563e-1 5.177163845898e-1 4.419248012104e-1 7.522609753787e-1 4.553967057647e-1 5.033817633559e-1 1.781580033543e-1 5.008431398765e-1 4.574308010822e-2 3.326235706252e-2 3.408001097229e-3 3.261107679794e-2 4.869141089702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994439910872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800710198925e-1 5.176486789240e-1 4.496483358158e-1 7.555145567128e-1 4.440913460933e-1 5.053399304206e-1 1.766249232933e-1 5.013078637063e-1 4.807561836221e-2 3.364359206303e-2 2.719456569117e-3 3.321718688677e-2 4.653740213202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994242009110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839552568330e-1 5.158305352416e-1 4.505205338790e-1 7.609698342758e-1 4.460427125252e-1 4.970485589091e-1 1.724277851869e-1 5.063010918484e-1 4.649679739925e-2 3.202264115476e-2 2.375183310898e-3 3.259882758014e-2 4.765225096554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995502895168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821012558970e-1 5.168448183550e-1 4.458151680179e-1 7.609283866027e-1 4.495257673977e-1 5.058382648522e-1 1.717147971359e-1 5.019313317532e-1 4.749065206396e-2 3.231805055887e-2 1.806232935810e-3 3.206558048401e-2 4.712258911416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994869001172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809918530369e-1 5.167433899854e-1 4.492021414155e-1 7.577286987036e-1 4.472058966017e-1 5.022051871382e-1 1.767149682035e-1 5.008508021965e-1 4.770612048419e-2 3.290527688097e-2 2.447627407751e-3 3.358227433272e-2 4.658476478528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018832409548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989436544365e-1 5.074131843545e-1 4.795945079914e-1 7.573623906228e-1 4.513229376993e-1 4.661038464732e-1 1.834760080179e-1 5.127580277389e-1 4.538325899441e-2 2.530850777977e-2 5.690546326175e-3 3.653850904942e-2 4.893703006375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996913412237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783650947124e-1 5.185766964595e-1 4.447445729586e-1 7.542195499344e-1 4.479461582111e-1 5.065005105780e-1 1.788395044811e-1 5.030412575420e-1 4.813885377800e-2 3.355246647234e-2 2.704999146859e-3 3.370935460442e-2 4.657439335806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995399361599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814360076891e-1 5.168228206642e-1 4.492501726323e-1 7.584415811419e-1 4.430213694067e-1 5.030401475153e-1 1.756709109933e-1 5.038068392701e-1 4.806870259751e-2 3.376345395563e-2 2.451727719970e-3 3.305317137045e-2 4.657245664280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019616535184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990673187509e-1 5.069405590561e-1 4.518092398173e-1 7.590507229893e-1 4.820634362905e-1 5.012217172631e-1 1.840749481231e-1 4.739666741802e-1 4.728482867474e-2 3.359914725352e-2 5.962596785571e-3 2.766494428978e-2 4.691040170981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993850029983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979786412602e-1 5.836167188228e-1 3.907288678258e-1 5.876914220600e-1 4.089181929830e-1 5.383542346386e-1 2.917431176741e-1 5.112537097658e-1 4.936335980840e-2 6.287340730981e-2 5.995760839332e-2 5.635961081599e-2 5.501113862478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996587265506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755491946073e-1 5.197447424584e-1 4.499450997410e-1 7.565008682950e-1 4.432851309137e-1 4.987660555042e-1 1.808305699086e-1 5.057334185778e-1 4.752136922467e-2 3.380151220649e-2 2.584597638533e-3 3.520813649451e-2 4.711656993627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008544398901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881536295248e-1 5.141887575718e-1 4.711054402945e-1 7.563016462138e-1 4.418537365652e-1 4.704908621294e-1 1.825280910011e-1 5.222301573245e-1 4.588035298120e-2 2.545535719868e-2 5.705984466329e-3 3.545731667398e-2 4.919306695510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974187181680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941052744533e-1 5.874618207559e-1 3.965124290422e-1 5.792030827722e-1 3.849050287210e-1 5.455226751927e-1 2.821666168033e-1 5.265152135326e-1 5.040846224149e-2 5.629566668175e-2 6.223063245004e-2 5.741919105592e-2 5.144108797743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036276404952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168488477441e-1 4.970988250869e-1 4.750438525289e-1 7.694119518290e-1 4.714660125968e-1 4.695558275833e-1 1.820529468118e-1 4.947787850147e-1 4.618338437321e-2 2.677042719350e-2 9.282293982363e-3 2.942825927548e-2 4.835499093157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021310642533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953036634708e-1 5.090155293568e-1 4.484255820184e-1 7.685588885367e-1 4.690571574905e-1 4.998351666715e-1 1.758658489694e-1 4.896525370222e-1 4.721734762094e-2 3.617337323914e-2 5.133427898122e-3 2.915312141140e-2 4.791899882706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006159110569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823329214452e-1 5.142928985265e-1 4.440020651624e-1 7.739838623524e-1 4.536830472598e-1 4.997949655340e-1 1.723991971234e-1 4.996876190127e-1 4.664978821538e-2 3.434272316974e-2 1.660804398904e-3 3.561123506055e-2 4.771798330801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000219555008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793896383341e-1 5.166479826735e-1 4.481156267549e-1 7.529669317297e-1 4.549289787554e-1 4.978610588304e-1 1.832130583829e-1 4.991586064732e-1 4.664702776647e-2 3.510095444391e-2 3.104340639506e-3 3.564210447360e-2 4.744324575049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992396433349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780677972318e-1 5.195428913218e-1 4.464408372496e-1 7.512562427511e-1 4.436320854406e-1 5.079773259407e-1 1.791076749196e-1 5.006153070508e-1 4.914186708497e-2 3.372681005066e-2 2.529649275689e-3 3.419256160104e-2 4.616538343028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985219309486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900650882889e-1 5.862870838661e-1 3.846599722396e-1 5.927302345814e-1 3.920701414801e-1 5.465900091549e-1 2.891604037554e-1 5.209066713003e-1 5.048545429402e-2 6.191703332035e-2 5.876399336089e-2 5.631932252072e-2 5.526390132292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980645955941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954663764257e-1 5.854350091769e-1 3.948168289860e-1 5.783566656871e-1 3.934370794089e-1 5.438561895403e-1 2.895919324490e-1 5.200890200005e-1 5.031314457674e-2 5.808662428181e-2 6.444632706693e-2 5.541057583245e-2 5.134018250835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014649480056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928521367864e-1 5.110371005710e-1 4.768840771374e-1 7.600758899706e-1 4.470741023362e-1 4.653482383487e-1 1.828303435746e-1 5.176087976706e-1 4.591716647337e-2 2.508118993888e-2 5.936205231520e-3 3.530419183800e-2 4.870004017916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996445642683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803084741374e-1 5.173139263406e-1 4.481522972492e-1 7.555058641361e-1 4.481023767679e-1 5.027618830626e-1 1.780591813682e-1 5.024755879361e-1 4.778127294555e-2 3.306083097816e-2 2.546961554115e-3 3.375869755143e-2 4.661828865515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997283116877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794318786067e-1 5.183591563716e-1 4.411660988167e-1 7.566993133852e-1 4.440596447152e-1 5.083486128216e-1 1.763048383109e-1 5.090719676836e-1 4.720749750877e-2 3.298135170282e-2 2.067908205046e-3 3.332593792589e-2 4.825891082277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010847613796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920050649274e-1 5.107960587805e-1 4.428981030687e-1 7.527534970105e-1 4.724355126433e-1 5.112333787559e-1 1.849266454205e-1 4.826427218703e-1 4.777534972944e-2 3.314840531969e-2 5.564807274669e-3 2.784409739177e-2 4.682397160364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995363834300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800198863378e-1 5.177967555727e-1 4.506221191830e-1 7.546280043375e-1 4.411356712980e-1 5.060556549338e-1 1.770834157486e-1 5.037250732035e-1 4.834695205727e-2 3.343772993692e-2 2.778581809667e-3 3.328704839023e-2 4.644694149126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994158761759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833585910467e-1 5.167662104493e-1 4.430279057703e-1 7.499930825043e-1 4.564847816497e-1 5.007905463594e-1 1.804703653060e-1 5.001133556631e-1 4.541425536463e-2 3.283753703518e-2 3.969184511187e-3 3.242337345314e-2 4.850957264611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977339687183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943444869975e-1 5.857502980994e-1 4.323013605660e-1 5.482207958527e-1 3.888959998404e-1 4.948885908987e-1 2.980660349792e-1 5.575007150703e-1 5.003845780123e-2 4.362803891267e-2 7.257819479999e-2 6.461007920041e-2 4.651663416500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017955105282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937265135319e-1 5.112752762138e-1 4.663712324577e-1 7.548550819465e-1 4.694627612684e-1 4.959154779182e-1 1.852883033464e-1 4.795924694798e-1 4.738607001911e-2 3.219441489288e-2 7.312869306808e-3 2.782159733087e-2 4.675303757006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998606868055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776370839885e-1 5.193479623704e-1 4.458967937034e-1 7.594553339729e-1 4.449749088735e-1 5.051409595232e-1 1.751434670135e-1 5.067954234530e-1 4.769026443374e-2 3.433444677000e-2 1.996073649204e-3 3.261554677029e-2 4.757860353373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001906090936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818439141704e-1 5.153630329167e-1 4.527220533553e-1 7.617494237653e-1 4.431828768648e-1 5.004493349640e-1 1.792822164386e-1 5.028743722718e-1 4.775916409562e-2 3.433072064324e-2 3.048345318743e-3 3.306085084478e-2 4.623978528653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995452156836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794556960310e-1 5.173403946446e-1 4.418781134376e-1 7.537360533858e-1 4.537394427607e-1 5.066620349677e-1 1.803805932296e-1 4.968387888357e-1 4.737051044746e-2 3.532979181000e-2 3.313744543548e-3 3.254986601049e-2 4.685712673212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019770932171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968062694178e-1 5.067959073768e-1 4.641835103790e-1 7.695202157245e-1 4.508076372220e-1 5.022510950159e-1 1.779694338025e-1 4.881724461766e-1 4.950122821374e-2 3.333528062103e-2 5.620920789166e-3 2.899852113809e-2 4.580846629377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002215192041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831893894973e-1 5.159229005120e-1 4.530901820245e-1 7.632715087271e-1 4.407841173503e-1 5.062747302574e-1 1.717777771220e-1 5.019789954306e-1 4.946616245716e-2 3.665181399514e-2 1.702936857136e-3 3.265632991661e-2 4.544834789385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997529610692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768382132312e-1 5.190894614527e-1 4.483502365992e-1 7.571643854669e-1 4.484684837293e-1 4.997111784334e-1 1.766035980812e-1 5.060199784872e-1 4.673622138565e-2 3.521241610233e-2 2.663271672704e-3 3.293283556203e-2 4.773933048810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015778561117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921280495017e-1 5.109862696388e-1 4.468462980820e-1 7.575902974139e-1 4.788516375222e-1 5.078048093158e-1 1.826802822975e-1 4.772856141422e-1 4.776635081016e-2 3.378165110931e-2 5.841150818675e-3 2.717319153957e-2 4.704295892481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998725859405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816478591084e-1 5.169074420240e-1 4.442489156145e-1 7.626130186670e-1 4.492584644372e-1 5.027305780174e-1 1.738297952825e-1 5.039030856047e-1 4.667731912177e-2 3.349681563052e-2 1.895881655615e-3 3.340128164584e-2 4.811540259594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998036522436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828366100256e-1 5.155087673739e-1 4.437303575762e-1 7.642946622972e-1 4.512047331860e-1 5.027171189307e-1 1.725581793754e-1 5.028426733695e-1 4.671758586392e-2 3.307550242427e-2 2.131310283815e-3 3.297556516536e-2 4.744345656386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998159121966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804998522140e-1 5.170283170682e-1 4.475370178478e-1 7.553611701214e-1 4.427656861165e-1 5.031839704258e-1 1.795567207936e-1 5.084364822453e-1 4.747741773003e-2 3.177178665638e-2 2.825085568250e-3 3.453933465186e-2 4.717628052719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987359818857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930414073259e-1 5.860553804372e-1 3.978394081958e-1 5.937801086998e-1 3.818584653051e-1 5.404701296874e-1 2.879287007878e-1 5.237220814528e-1 5.154342644477e-2 5.856884515218e-2 5.799030074606e-2 6.061439885992e-2 5.394716576185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973682889445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948246511876e-1 5.862380152399e-1 3.789692531239e-1 5.797478228647e-1 4.020589902512e-1 5.512265782602e-1 2.829856324429e-1 5.216359652594e-1 4.826359057624e-2 6.101334918802e-2 6.354703992847e-2 5.040096491846e-2 5.277103620341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015137210426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922580470470e-1 5.099241255163e-1 4.620777174721e-1 7.689986840503e-1 4.490065501248e-1 4.799083028813e-1 1.759495726155e-1 5.161447335284e-1 4.644813811859e-2 2.654485480091e-2 4.125662970062e-3 3.429684470639e-2 4.945397659455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996007369605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765296289318e-1 5.190123731693e-1 4.524422941646e-1 7.522247144393e-1 4.427480251653e-1 4.982322565993e-1 1.805026106280e-1 5.078248673510e-1 4.732352124216e-2 3.477808045017e-2 2.879415339445e-3 3.456780058707e-2 4.694178153717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021797737065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997087995594e-1 5.063458785950e-1 4.610411192450e-1 7.655900333330e-1 4.564450648325e-1 4.808786739551e-1 1.766532105620e-1 5.114779895490e-1 4.628759979793e-2 2.679531871496e-2 3.793072963311e-3 3.687196033153e-2 4.990901562613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015742514425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968922327146e-1 5.083501443753e-1 4.424680593096e-1 7.669151253980e-1 4.673981324696e-1 5.109269007879e-1 1.751101836238e-1 4.855308728496e-1 4.885797771301e-2 3.343278035575e-2 3.442216180428e-3 2.943170872744e-2 4.698617992032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998066694526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790709007222e-1 5.175852911672e-1 4.499868561602e-1 7.616090220313e-1 4.399076883090e-1 5.051012013670e-1 1.760629656371e-1 5.047011952213e-1 4.849655499933e-2 3.433092651582e-2 2.154969753611e-3 3.289602967323e-2 4.616309296832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998003057064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793265296699e-1 5.176622675524e-1 4.406786058545e-1 7.631299987205e-1 4.478297566409e-1 5.052224674320e-1 1.721907566467e-1 5.081094819506e-1 4.679948255815e-2 3.457208898485e-2 1.694376045653e-3 3.267088457943e-2 4.811636042868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985365222397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866753503058e-1 5.862548789647e-1 4.033066280935e-1 5.888505562435e-1 3.836187800365e-1 5.339654831242e-1 2.977517399050e-1 5.202283783824e-1 5.189256643105e-2 5.925570452783e-2 5.884612790724e-2 6.053754285302e-2 5.418148562259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014067243673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968290881184e-1 5.076143782623e-1 4.510392231237e-1 7.551100659848e-1 4.671223723860e-1 5.027816960626e-1 1.838479275469e-1 4.870116360167e-1 4.747864486003e-2 3.298704661516e-2 5.151803494300e-3 2.954614205728e-2 4.754721914440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992668566190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771389694987e-1 5.196162867039e-1 4.420020745694e-1 7.538000733378e-1 4.445736903188e-1 5.084246291076e-1 1.782236842113e-1 5.056150547113e-1 4.800169877823e-2 3.322678695678e-2 2.565839013193e-3 3.269227208430e-2 4.678750689868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992832024811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766325589473e-1 5.187026097895e-1 4.511799178256e-1 7.529500648561e-1 4.356230601372e-1 5.010209127087e-1 1.808702558052e-1 5.125833716287e-1 4.780660496724e-2 3.227573773515e-2 2.822796847885e-3 3.355277743319e-2 4.681135612962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017309756379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974200866542e-1 5.076263983682e-1 4.465399966815e-1 7.516001525476e-1 4.820255073816e-1 5.067458929977e-1 1.896169270950e-1 4.744286561005e-1 4.708980972629e-2 3.369812575529e-2 7.254213227491e-3 2.641727682463e-2 4.684671301897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977648262967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895577689355e-1 5.864651888622e-1 3.831492715949e-1 5.674250011710e-1 4.119385951687e-1 5.475050025888e-1 2.984937085985e-1 5.135387666871e-1 4.816137221962e-2 6.174498111784e-2 6.704405825826e-2 5.095905369882e-2 5.166549406604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015267118758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935742598424e-1 5.099673995789e-1 4.642622542053e-1 7.610750183011e-1 4.454461022035e-1 4.807929939705e-1 1.787778545771e-1 5.192579206261e-1 4.658335029992e-2 2.630442132603e-2 4.729970798307e-3 3.561618654158e-2 4.887938648682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997259760442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790788395556e-1 5.185671092853e-1 4.425783049417e-1 7.555398701779e-1 4.420049429031e-1 5.073537963775e-1 1.796832768699e-1 5.058514349487e-1 4.821279626731e-2 3.329731077438e-2 2.845132321442e-3 3.508633400280e-2 4.716061201637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994162243557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792210911082e-1 5.182899666345e-1 4.454199096029e-1 7.601296312207e-1 4.484187966051e-1 5.058370561063e-1 1.725976012888e-1 5.030077903361e-1 4.739956954207e-2 3.227250250903e-2 1.973464167266e-3 3.247934864953e-2 4.711551578634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999715961910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823000972078e-1 5.163245392433e-1 4.507651277572e-1 7.567795094221e-1 4.481034612589e-1 4.984614177632e-1 1.797156470152e-1 5.038364742247e-1 4.660109230089e-2 3.238768346894e-2 3.258323260568e-3 3.347262088121e-2 4.770996810579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999228207240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825555855838e-1 5.156567321127e-1 4.543856109696e-1 7.542267649810e-1 4.436210390336e-1 4.949034196226e-1 1.809878392186e-1 5.074064748997e-1 4.719037700888e-2 3.221912071532e-2 3.899316043893e-3 3.509831085806e-2 4.707761619194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018035446253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987220248282e-1 5.062460997676e-1 4.885063812649e-1 7.452386198707e-1 4.498654946835e-1 4.559645785485e-1 1.953391531965e-1 5.167635413807e-1 4.484173989149e-2 2.441948152842e-2 8.133758804263e-3 3.616654548097e-2 4.782802700717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992427272447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802387463919e-1 5.179687660388e-1 4.410645873908e-1 7.505780228558e-1 4.491423640915e-1 5.032576592824e-1 1.791161513759e-1 5.062313913488e-1 4.598365489341e-2 3.267976904560e-2 2.878470848098e-3 3.428912415303e-2 4.899856473070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995850987289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815336037910e-1 5.172207525498e-1 4.500569336669e-1 7.613789566195e-1 4.446949401766e-1 5.023608311009e-1 1.717575394205e-1 5.052389446697e-1 4.762671759961e-2 3.195017808177e-2 2.166552800854e-3 3.291925295962e-2 4.694578385235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997544468877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833012024537e-1 5.151483842025e-1 4.544999253113e-1 7.567242740233e-1 4.484312160504e-1 4.966992616372e-1 1.791699068241e-1 5.003454639328e-1 4.747708440876e-2 3.154154722310e-2 3.761777514785e-3 3.426989319795e-2 4.617453209692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997314939525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835466095707e-1 5.156955972348e-1 4.486012188709e-1 7.565820920434e-1 4.477386055332e-1 4.994852596200e-1 1.784590285240e-1 5.052584854615e-1 4.681570285606e-2 3.099428950965e-2 3.712107027851e-3 3.321530279936e-2 4.721064047374e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996645077685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212452586131e0 4.019068820071e-1 1.174022100682e0 1.139769769578e0 1.872434005749e0 1.417608048279e-1 7.607524017148e-2 -6.957247308008e-2 5.264077485287e-3 1.671105068494e-2 1.259682237132e-2 9.593418204326e-3 3.630792872980e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996127350165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220771097811e0 3.969974256230e-1 1.695939648478e0 1.131240627415e0 1.358030689041e0 -1.576360689678e-2 7.345023386040e-2 8.815507326698e-2 4.040958370834e-3 1.116272153811e-2 1.255942012267e-2 1.468399447341e-2 4.859067062220e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980752163209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196920453134e0 4.109207373621e-1 1.696057669607e0 1.128452010764e0 1.338678066461e0 -1.131925003734e-2 7.619041326822e-2 9.708715632180e-2 3.894598016396e-3 1.141429942403e-2 1.284811250614e-2 1.503967470574e-2 4.568221676198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991730245681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205894041786e0 4.055142453570e-1 1.163242582225e0 1.142289431718e0 1.872577619516e0 1.453197525046e-1 7.690680928332e-2 -6.791918173438e-2 5.078193234626e-3 1.725163190410e-2 1.241164474687e-2 9.770196883141e-3 3.393278257205e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995110983435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225507284194e0 3.949492467005e-1 1.695030967903e0 1.137177436196e0 1.346573448189e0 -1.459504023535e-2 7.508451133326e-2 8.833576542237e-2 4.000817116517e-3 1.108216541807e-2 1.252225640483e-2 1.468989482907e-2 4.752229964115e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988583782509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207852830091e0 4.041373821794e-1 1.690697796705e0 1.129100563578e0 1.349432264950e0 -1.109061086914e-2 7.597671473894e-2 9.453536053677e-2 4.195642584573e-3 1.124671412951e-2 1.287985383323e-2 1.478168387286e-2 4.837586178758e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997511531807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231296187177e0 3.922600442966e-1 1.171955134661e0 1.144137335899e0 1.867226089127e0 1.384803479466e-1 7.310256647926e-2 -6.772864127900e-2 5.073403922235e-3 1.615111292218e-2 1.269026528709e-2 9.032338368545e-3 3.835346999652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991470455497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215289555801e0 4.023926169851e-1 1.661623305919e0 1.124912770548e0 1.388505508457e0 -5.166360229761e-3 7.669252731997e-2 7.928572466017e-2 3.777906652893e-3 1.144456819804e-2 1.249517498815e-2 1.542641345908e-2 4.790742737679e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947770762969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.154002568806e0 4.342535370993e-1 1.114376422368e0 1.114885300518e0 1.838658696151e0 1.943172397736e-1 8.850407253619e-2 -4.329481044105e-2 5.401527387028e-3 1.748214857908e-2 1.533522783127e-2 9.574348596503e-3 4.274483764502e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984892711262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205300563675e0 4.072781381406e-1 1.669304784748e0 1.127662045433e0 1.364746291388e0 -5.208026529335e-3 7.896841968913e-2 8.846467855365e-2 4.001137871198e-3 1.141138342439e-2 1.248791716623e-2 1.553158953982e-2 4.943788162489e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983227884109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208058307377e0 4.057787805701e-1 1.678174879511e0 1.120058674167e0 1.371456638560e0 -8.001204724483e-3 7.632637840668e-2 8.404157945403e-2 3.814508221695e-3 1.139298536705e-2 1.251594027439e-2 1.507832181232e-2 4.532095111411e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981408544415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200069545180e0 4.091929665517e-1 1.708089411378e0 1.115639399742e0 1.332373332701e0 -1.261222943396e-2 7.812659138523e-2 1.020587898362e-1 4.129114921998e-3 1.123898908184e-2 1.314665258365e-2 1.507173704208e-2 4.884243445283e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970764164207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188485889687e0 4.167536972929e-1 1.675571471400e0 1.117697158717e0 1.346186308902e0 -3.834379167201e-3 7.949074597417e-2 1.018863892082e-1 4.047693193416e-3 1.159057461133e-2 1.304691065807e-2 1.517977512770e-2 4.661928601601e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964920906986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175352645494e0 4.231826342155e-1 1.675999349164e0 1.113522529984e0 1.337289961204e0 2.404219306341e-4 8.095775544445e-2 1.091720919331e-1 4.053796624360e-3 1.153615149556e-2 1.370162662695e-2 1.516230047735e-2 4.749642392181e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004331106005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237655914446e0 3.884828931297e-1 1.692897868441e0 1.150211603075e0 1.358765679393e0 -1.777360355949e-2 6.998284210633e-2 7.796616234931e-2 3.907880646021e-3 1.095479288717e-2 1.210425964585e-2 1.436914541093e-2 4.805668033303e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978997178644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201003046583e0 4.085145053509e-1 1.154738601382e0 1.127108155098e0 1.853007706998e0 1.600290572803e-1 8.032063669295e-2 -5.485315291715e-2 5.315835704342e-3 1.685089931574e-2 1.361734097497e-2 9.208619537735e-3 4.135926643029e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985717062552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211252495621e0 4.030032939323e-1 1.172000788191e0 1.130117027346e0 1.855041036113e0 1.518631050674e-1 7.566214281019e-2 -6.132377035588e-2 5.247415248847e-3 1.643206793235e-2 1.324164480955e-2 9.212373029220e-3 3.967442806957e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963977923889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173496516022e0 4.237477326374e-1 1.667362288666e0 1.127459436286e0 1.327769703000e0 3.357603234425e-3 8.064126531605e-2 1.105936718095e-1 4.273037402790e-3 1.160732671829e-2 1.367519331204e-2 1.513239952247e-2 4.861749962916e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.010303365899e-2" y3="-1.038526284646e-2" z3="2.532905117250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191098380569e0" y3="6.977675333706e-1" z3="-1.065602721648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153178477217e0" y3="2.145002487515e0" z3="-3.596080644829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.444247649833e-2" y3="2.892373616167e0" z3="4.167872346762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517515238148e0" y3="-3.248228364737e-4" z3="6.143229137340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270576665182e0" y3="6.814206819760e-1" z3="-2.362591105561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277972793115e0" y3="2.196284861237e0" z3="-1.681728313714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518109668987e0" y3="2.871150635950e0" z3="1.402709603750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952786546231e0" y3="1.848751208831e-2" z3="3.116830720141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712992232352e0" y3="7.222743363330e-1" z3="-2.579763480912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690058052266e0" y3="2.145945157980e0" z3="-3.319992080595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910085433853e0" y3="2.896246315961e0" z3="-2.383134104317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380285794290e0" y3="-1.482172456519e-2" z3="-4.643014066675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183339159234e0" y3="6.885020791315e-1" z3="-1.248893262090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215474284926e0" y3="2.141793024198e0" z3="-3.612832354980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403000453482e0" y3="2.873624068274e0" z3="4.407238439503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880586185204e0" y3="-1.629791535436e-2" z3="1.121381673238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650478032254e0" y3="6.878201900073e-1" z3="-2.241432582128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661859891755e0" y3="2.188836546680e0" z3="-7.486667518150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865136693140e0" y3="2.853446973270e0" z3="3.822373469251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230221543961e1" y3="-1.082420701079e-2" z3="2.295674352277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106526502764e1" y3="6.996639435272e-1" z3="2.349260557856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106711432535e1" y3="2.139887963748e0" z3="3.682026784447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227584148089e1" y3="2.862262273710e0" z3="3.973286994225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471803764842e1" y3="1.728182792790e-2" z3="-4.359999923868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351596323711e1" y3="6.936375659381e-1" z3="1.129146352676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346840981463e1" y3="2.149686491595e0" z3="-5.548424929029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473862592314e1" y3="2.905360187557e0" z3="-1.502590380526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724172399104e1" y3="-2.854362894159e-2" z3="-3.591101524294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593303726950e1" y3="7.390268434903e-1" z3="-4.146088695118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599147434578e1" y3="2.170297007931e0" z3="-1.604925866409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719161473284e1" y3="2.838523257261e0" z3="-9.044144131526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969197095986e1" y3="2.668743988744e-2" z3="-1.042455929439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846475737713e1" y3="7.387345376365e-1" z3="-1.659779658049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842419904614e1" y3="2.118941579753e0" z3="-1.733539650721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966026195736e1" y3="2.881469290029e0" z3="-3.041361527119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.520166986839e-2" y3="4.242959666416e0" z3="3.265149461910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235076010267e0" y3="4.955431804681e0" z3="3.532885625771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231356179591e0" y3="6.380761650882e0" z3="5.219836861277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.379359246426e-3" y3="7.091655826217e0" z3="5.694755936147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497093868915e0" y3="4.273445387901e0" z3="3.691476013859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255346851359e0" y3="4.975761069219e0" z3="4.728958992033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244050569009e0" y3="6.374574256425e0" z3="5.517571495351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477184438312e0" y3="7.109107326820e0" z3="4.235363013454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937090216574e0" y3="4.286281593811e0" z3="1.792009656724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722881337276e0" y3="4.976680981057e0" z3="3.812695620648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730687630872e0" y3="6.400270543253e0" z3="3.524201644240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925322922715e0" y3="7.069546139285e0" z3="9.193628339212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389004184237e0" y3="4.238783805827e0" z3="2.577348672179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151958147774e0" y3="4.960686428959e0" z3="2.340543010761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163328221034e0" y3="6.381464692647e0" z3="1.723222041113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389268682569e0" y3="7.049045410518e0" z3="8.845596213138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845022520240e0" y3="4.254939492663e0" z3="5.541348464840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613040569192e0" y3="4.954275896192e0" z3="4.452240165960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609680575690e0" y3="6.361634375088e0" z3="3.207587399428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849190699515e0" y3="7.052707125803e0" z3="2.903279995553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229629288732e1" y3="4.256774458971e0" z3="5.337216146081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107341595079e1" y3="4.969963363596e0" z3="6.299603413118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105773803857e1" y3="6.392398551310e0" z3="5.061303075268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230409182163e1" y3="7.118409569198e0" z3="4.196451380743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475556111530e1" y3="4.307200021792e0" z3="2.429462455914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354451666963e1" y3="4.986719487880e0" z3="4.611246465261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354252579157e1" y3="6.399818577408e0" z3="4.978124572530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477167222880e1" y3="7.099778719940e0" z3="3.782712488324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721967382128e1" y3="4.270258317929e0" z3="4.940005617184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598583701633e1" y3="4.990286897418e0" z3="1.902806175351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597634338463e1" y3="6.388017923939e0" z3="2.543246693882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718647759080e1" y3="7.130620754847e0" z3="-5.050444587699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967814087421e1" y3="4.275292851114e0" z3="1.292853351628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843589198907e1" y3="4.938576550745e0" z3="1.386614201617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848456451213e1" y3="6.386207506643e0" z3="-1.225235021836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968928590272e1" y3="7.106105474937e0" z3="3.662722162222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.643398789370e-2" y3="8.492202222048e0" z3="4.166785554750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223039679590e0" y3="9.222965312465e0" z3="3.842155467444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226061311173e0" y3="1.065652349014e1" z3="2.553767458111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.980575520754e-2" y3="1.138150042737e1" z3="4.905462546477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455051065856e0" y3="8.473269625855e0" z3="2.176587382492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202052431056e0" y3="9.164631885501e0" z3="2.403480294114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217401755992e0" y3="1.063775410543e1" z3="-2.087437724470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487796046101e0" y3="1.135833100804e1" z3="-2.101788558790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897472644105e0" y3="8.456269430034e0" z3="-3.607609407694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629296263288e0" y3="9.203687843717e0" z3="-2.448263973707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685061377071e0" y3="1.065332858673e1" z3="-3.284352880729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913441831556e0" y3="1.133645414308e1" z3="1.078790130872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415760076179e0" y3="8.471726555364e0" z3="-2.407294029279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157573539039e0" y3="9.231897106322e0" z3="-4.100202084738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151536794018e0" y3="1.064675516777e1" z3="-1.792168869662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361710228024e0" y3="1.131608296936e1" z3="1.568126281869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837585783424e0" y3="8.452215422361e0" z3="-1.386107073696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621590980404e0" y3="9.221467034352e0" z3="4.253066843047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612858254794e0" y3="1.059379179254e1" z3="1.138013006724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856890530626e0" y3="1.131238115305e1" z3="1.455344741842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232413987031e1" y3="8.453597346239e0" z3="6.165021079146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111192742929e1" y3="9.194039109698e0" z3="-2.800809197554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108259913270e1" y3="1.064478251579e1" z3="-3.610291967123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228676674681e1" y3="1.134723400713e1" z3="3.215925350803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479623046068e1" y3="8.496884767423e0" z3="1.188915612924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356013420783e1" y3="9.123434821226e0" z3="-2.371823033075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353975321551e1" y3="1.068741538971e1" z3="-2.999492330541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477658458222e1" y3="1.138268971478e1" z3="-2.567327999260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721693777047e1" y3="8.561545399314e0" z3="1.997284839762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598676498416e1" y3="9.240923409126e0" z3="9.627991220889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599012674339e1" y3="1.066753981205e1" z3="1.382782440488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722667433265e1" y3="1.134234137271e1" z3="1.144014324386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966367377173e1" y3="8.514734614233e0" z3="3.860268806831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842897155938e1" y3="9.234177677932e0" z3="3.064630737617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843085694296e1" y3="1.065859064762e1" z3="2.940252460234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967437175950e1" y3="1.136705493616e1" z3="2.875486631584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.314145941605e-3" y3="1.275925534922e1" z3="-3.652478706727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203678513930e0" y3="1.350378710458e1" z3="1.229627113147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224203527979e0" y3="1.491117331787e1" z3="5.259067087694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.646970365145e-2" y3="1.564646213458e1" z3="-3.242407049182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492180859174e0" y3="1.275324586589e1" z3="4.355652349973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258197495454e0" y3="1.344965651091e1" z3="-3.043882471996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279799548878e0" y3="1.492890863043e1" z3="-3.578732539927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488156417706e0" y3="1.562769932837e1" z3="8.645942629967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910859614443e0" y3="1.274853038713e1" z3="2.867812368619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688669222429e0" y3="1.346516272694e1" z3="2.105765838623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680740921305e0" y3="1.490252910840e1" z3="2.491789336607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912880497887e0" y3="1.560039762236e1" z3="3.560623108631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372749666943e0" y3="1.273802115675e1" z3="3.254939795829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146601591416e0" y3="1.345329401090e1" z3="3.722428656851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151830194232e0" y3="1.487251216555e1" z3="3.696792608210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378819586535e0" y3="1.554967027389e1" z3="2.587509288079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848382224223e0" y3="1.272248266969e1" z3="2.334255124145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600933760858e0" y3="1.344186894143e1" z3="2.919817872956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584243498097e0" y3="1.484430179778e1" z3="2.195395178680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806927335069e0" y3="1.557269290134e1" z3="-1.501201112722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229629468805e1" y3="1.273836432106e1" z3="2.533139727932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106871380277e1" y3="1.341265167108e1" z3="2.335419480953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109212561054e1" y3="1.483001837123e1" z3="-9.093911533942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233503919080e1" y3="1.556570047401e1" z3="5.739894594299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473121153898e1" y3="1.277918617521e1" z3="1.611540429928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353057808595e1" y3="1.346683120916e1" z3="2.684176605051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352263133601e1" y3="1.490363492733e1" z3="2.417263250946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477140246265e1" y3="1.563503186784e1" z3="3.089578941780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725607795539e1" y3="1.278563670845e1" z3="-8.054097848030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596622525389e1" y3="1.353317644519e1" z3="-2.426584373094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599761309662e1" y3="1.494732797988e1" z3="3.292477717308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721965268928e1" y3="1.562813951036e1" z3="3.956835730151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968567856436e1" y3="1.278964738933e1" z3="2.522670871089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848044321417e1" y3="1.351230462596e1" z3="2.312114313118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846410210359e1" y3="1.490700417461e1" z3="3.248389772214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969237457813e1" y3="1.561714230307e1" z3="2.700873525972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.608716720758e-5" y3="1.710896193326e1" z3="-9.546867109704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231644308186e0" y3="1.777498191676e1" z3="3.089058599153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218048839132e0" y3="1.918710184162e1" z3="3.257059988816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.061137111534e-2" y3="1.988042993792e1" z3="2.360113006223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472935388579e0" y3="1.703005587474e1" z3="2.436250513201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267801809048e0" y3="1.777682913827e1" z3="1.753340215807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264321692574e0" y3="1.916086268943e1" z3="2.645277838654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505350494118e0" y3="1.987223264997e1" z3="2.661035561328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901447203367e0" y3="1.700493618292e1" z3="3.334616848760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704410404883e0" y3="1.773326654553e1" z3="3.695339978189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718593393399e0" y3="1.916252584116e1" z3="3.153549660139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944779767791e0" y3="1.987944796496e1" z3="2.060632965387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398679612801e0" y3="1.697706091679e1" z3="-7.639612539178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121203207848e0" y3="1.772913969571e1" z3="4.069825260689e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161032233457e0" y3="1.917791454179e1" z3="1.654749456155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382380816690e0" y3="1.985081723357e1" z3="9.169063651199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849289926944e0" y3="1.703017382795e1" z3="3.142289861962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641523400608e0" y3="1.773111120532e1" z3="8.225991636671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629381712056e0" y3="1.913031446750e1" z3="9.598140122130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859525932975e0" y3="1.983247852495e1" z3="1.316992303437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230144382178e1" y3="1.698588970100e1" z3="-2.662600298645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105877815803e1" y3="1.771801369588e1" z3="-2.360510389937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108099282490e1" y3="1.912167847721e1" z3="9.589363783525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231196925662e1" y3="1.984726279740e1" z3="1.241824133107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479271701176e1" y3="1.703302565224e1" z3="2.241413407961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358633559207e1" y3="1.774097686640e1" z3="-1.821261993176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354432937110e1" y3="1.918116727902e1" z3="4.534869405268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475443394702e1" y3="1.987750090695e1" z3="3.509368595037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722521733472e1" y3="1.704771031601e1" z3="4.415518423730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599843809348e1" y3="1.775008766344e1" z3="3.202093341007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600184595900e1" y3="1.916405065545e1" z3="1.188555510957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721405546683e1" y3="1.984234717563e1" z3="6.177122262155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968724933018e1" y3="1.705390756046e1" z3="3.649856416221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845266866066e1" y3="1.776138368847e1" z3="4.329672698360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844255876124e1" y3="1.917127230086e1" z3="2.835384286988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967142485259e1" y3="1.989378360323e1" z3="2.250654027876e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.284276569807e-1" y3="1.654361166216e1" z3="-1.453069388116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673422506946e0" y3="1.729439242739e1" z3="-1.298633685777e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303226990178e1" y3="1.734204400474e1" z3="-1.476471663408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385585707269e0" y3="1.415678622151e1" z3="-1.583005747311e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042429076989e1" y3="1.511599279882e1" z3="-1.383003147018e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661356715664e1" y3="1.324590515437e1" z3="-1.305564014216e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146769009466e0" y3="9.748807223178e0" z3="-1.350466725721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905594310189e0" y3="8.849622964301e0" z3="-1.582663881708e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353284073223e1" y3="9.866409025003e0" z3="-1.476979277348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.100651823546e0" y3="8.715304988245e0" z3="-1.545885624088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043523961365e1" y3="8.698705038406e0" z3="-1.467741278042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788309481394e1" y3="6.783755792055e0" z3="-1.281103756028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769664458670e0" y3="2.630599306825e0" z3="-1.577516099142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535747056260e0" y3="2.632439788842e0" z3="-1.531886064961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393485560476e1" y3="2.620104137008e0" z3="-1.362217412388e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283663914644e0" y3="1.475876854728e0" z3="-1.444962242527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766586143962e0" y3="1.528359553433e0" z3="-1.394271198451e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656894240602e1" y3="2.471519826929e-1" z3="-1.617499922940e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0104,.0253;-1.1911,.6978,-.1066;-1.1532,2.145,-.3596;.0344,2.8924,.0417;2.5175,-.0003,.0614;1.2706,.6814,-.2363;1.278,2.1963,-.1682;2.5181,2.8712,.1403;4.9528,.0185,.0312;3.713,.7223,-.0258;3.6901,2.1459,-.0332;4.9101,2.8962,-.2383;7.3803,-.0148,-.0464;6.1833,.6885,-.1249;6.2155,2.1418,-.3613;7.403,2.8736,.0441;9.8806,-.0163,.1121;8.6505,.6878,-.2241;8.6619,2.1888,-.0749;9.8651,2.8534,.3822;12.3022,-.0108,.2296;11.0653,.6997,.2349;11.0671,2.1399,.3682;12.2758,2.8623,.3973;14.718,.0173,-.0436;13.516,.6936,.1129;13.4684,2.1497,-.0555;14.7386,2.9054,-.1503;17.2417,-.0285,-.3591;15.933,.739,-.4146;15.9915,2.1703,-.1605;17.1916,2.8385,-.0904;19.692,.0267,-.0104;18.4648,.7387,-.166;18.4242,2.1189,-.1734;19.6603,2.8815,-.3041;.0152,4.243,.3265;-1.2351,4.9554,.3533;-1.2314,6.3808,.522;-.0014,7.0917,.5695;2.4971,4.2734,.3691;1.2553,4.9758,.4729;1.2441,6.3746,.5518;2.4772,7.1091,.4235;4.9371,4.2863,.1792;3.7229,4.9767,.3813;3.7307,6.4003,.3524;4.9253,7.0695,.0919;7.389,4.2388,.2577;6.152,4.9607,.2341;6.1633,6.3815,.1723;7.3893,7.049,.0885;9.845,4.2549,.5541;8.613,4.9543,.4452;8.6097,6.3616,.3208;9.8492,7.0527,.2903;12.2963,4.2568,.5337;11.0734,4.97,.63;11.0577,6.3924,.5061;12.3041,7.1184,.4196;14.7556,4.3072,.2429;13.5445,4.9867,.4611;13.5425,6.3998,.4978;14.7717,7.0998,.3783;17.2197,4.2703,.0494;15.9858,4.9903,.1903;15.9763,6.388,.2543;17.1865,7.1306,-.0505;19.6781,4.2753,.1293;18.4359,4.9386,.1387;18.4846,6.3862,-.0123;19.6893,7.1061,.3663;-.0264,8.4922,.4167;-1.223,9.223,.3842;-1.2261,10.6565,.2554;-.0198,11.3815,.0491;2.4551,8.4733,.2177;1.2021,9.1646,.024;1.2174,10.6378,-.2087;2.4878,11.3583,-.021;4.8975,8.4563,-.3608;3.6293,9.2037,-.2448;3.6851,10.6533,-.0328;4.9134,11.3365,.1079;7.4158,8.4717,-.2407;6.1576,9.2319,-.41;6.1515,10.6468,-.0179;7.3617,11.3161,.1568;9.8376,8.4522,-.1386;8.6216,9.2215,.0425;8.6129,10.5938,.1138;9.8569,11.3124,.1455;12.3241,8.4536,.0617;11.1119,9.194,-.2801;11.0826,10.6448,-.0361;12.2868,11.3472,.0322;14.7962,8.4969,.1189;13.5601,9.1234,-.2372;13.5398,10.6874,-.2999;14.7766,11.3827,-.0257;17.2169,8.5615,.1997;15.9868,9.2409,.0963;15.9901,10.6675,.0138;17.2267,11.3423,.1144;19.6637,8.5147,.386;18.429,9.2342,.3065;18.4309,10.6586,.294;19.6744,11.3671,.2875;-.0063,12.7593,-.0365;-1.2037,13.5038,.123;-1.2242,14.9112,.0526;-.0165,15.6465,-.3242;2.4922,12.7532,.0436;1.2582,13.4497,-.3044;1.2798,14.9289,-.3579;2.4882,15.6277,.0865;4.9109,12.7485,.2868;3.6887,13.4652,.2106;3.6807,14.9025,.2492;4.9129,15.6004,.3561;7.3727,12.738,.3255;6.1466,13.4533,.3722;6.1518,14.8725,.3697;7.3788,15.5497,.2588;9.8484,12.7225,.2334;8.6009,13.4419,.292;8.5842,14.8443,.2195;9.8069,15.5727,-.1501;12.2963,12.7384,.2533;11.0687,13.4127,.2335;11.0921,14.83,-.0909;12.335,15.5657,.0574;14.7312,12.7792,.1612;13.5306,13.4668,.2684;13.5226,14.9036,.2417;14.7714,15.635,.309;17.2561,12.7856,-.0805;15.9662,13.5332,-.0243;15.9976,14.9473,.3292;17.2197,15.6281,.3957;19.6857,12.7896,.2523;18.4804,13.5123,.2312;18.4641,14.907,.3248;19.6924,15.6171,.2701;.0001,17.109,-.0955;-1.2316,17.775,.3089;-1.218,19.1871,.3257;.0206,19.8804,.236;2.4729,17.0301,.2436;1.2678,17.7768,.1753;1.2643,19.1609,.2645;2.5054,19.8722,.2661;4.9014,17.0049,.3335;3.7044,17.7333,.3695;3.7186,19.1625,.3154;4.9448,19.8794,.2061;7.3987,16.9771,-.0764;6.1212,17.7291,.0004;6.161,19.1779,.1655;7.3824,19.8508,.0917;9.8493,17.0302,.0314;8.6415,17.7311,.0823;8.6294,19.1303,.096;9.8595,19.8325,.1317;12.3014,16.9859,-.2663;11.0588,17.718,-.0236;11.081,19.1217,.0959;12.312,19.8473,.1242;14.7927,17.033,.2241;13.5863,17.741,-.1821;13.5443,19.1812,.0453;14.7544,19.8775,.0351;17.2252,17.0477,.4416;15.9984,17.7501,.3202;16.0018,19.1641,.1189;17.2141,19.8423,.0618;19.6872,17.0539,.365;18.4527,17.7614,.433;18.4426,19.1713,.2835;19.6714,19.8938,.2251;-.1284,16.5436,-1.4531;6.6734,17.2944,-1.2986;13.0323,17.342,-1.4765;1.3856,14.1568,-1.583;10.4243,15.116,-1.383;16.6136,13.2459,-1.3056;1.1468,9.7488,-1.3505;6.9056,8.8496,-1.5827;13.5328,9.8664,-1.477;4.1007,8.7153,-1.5459;10.4352,8.6987,-1.4677;17.8831,6.7838,-1.2811;-1.7697,2.6306,-1.5775;5.5357,2.6324,-1.5319;13.9349,2.6201,-1.3622;1.2837,1.4759,-1.445;8.7666,1.5284,-1.3943;16.5689,.2472,-1.6175;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="160">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.010303365899e-2" y3="-1.038526284646e-2" z3="2.532905117250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191098380569e0" y3="6.977675333706e-1" z3="-1.065602721648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153178477217e0" y3="2.145002487515e0" z3="-3.596080644829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.444247649833e-2" y3="2.892373616167e0" z3="4.167872346762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517515238148e0" y3="-3.248228364737e-4" z3="6.143229137340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270576665182e0" y3="6.814206819760e-1" z3="-2.362591105561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277972793115e0" y3="2.196284861237e0" z3="-1.681728313714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518109668987e0" y3="2.871150635950e0" z3="1.402709603750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952786546231e0" y3="1.848751208831e-2" z3="3.116830720141e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.712992232352e0" y3="7.222743363330e-1" z3="-2.579763480912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690058052266e0" y3="2.145945157980e0" z3="-3.319992080595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910085433853e0" y3="2.896246315961e0" z3="-2.383134104317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380285794290e0" y3="-1.482172456519e-2" z3="-4.643014066675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183339159234e0" y3="6.885020791315e-1" z3="-1.248893262090e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215474284926e0" y3="2.141793024198e0" z3="-3.612832354980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403000453482e0" y3="2.873624068274e0" z3="4.407238439503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880586185204e0" y3="-1.629791535436e-2" z3="1.121381673238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650478032254e0" y3="6.878201900073e-1" z3="-2.241432582128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661859891755e0" y3="2.188836546680e0" z3="-7.486667518150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865136693140e0" y3="2.853446973270e0" z3="3.822373469251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230221543961e1" y3="-1.082420701079e-2" z3="2.295674352277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106526502764e1" y3="6.996639435272e-1" z3="2.349260557856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106711432535e1" y3="2.139887963748e0" z3="3.682026784447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227584148089e1" y3="2.862262273710e0" z3="3.973286994225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471803764842e1" y3="1.728182792790e-2" z3="-4.359999923868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351596323711e1" y3="6.936375659381e-1" z3="1.129146352676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346840981463e1" y3="2.149686491595e0" z3="-5.548424929029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473862592314e1" y3="2.905360187557e0" z3="-1.502590380526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724172399104e1" y3="-2.854362894159e-2" z3="-3.591101524294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593303726950e1" y3="7.390268434903e-1" z3="-4.146088695118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599147434578e1" y3="2.170297007931e0" z3="-1.604925866409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719161473284e1" y3="2.838523257261e0" z3="-9.044144131526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969197095986e1" y3="2.668743988744e-2" z3="-1.042455929439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846475737713e1" y3="7.387345376365e-1" z3="-1.659779658049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842419904614e1" y3="2.118941579753e0" z3="-1.733539650721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966026195736e1" y3="2.881469290029e0" z3="-3.041361527119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.520166986839e-2" y3="4.242959666416e0" z3="3.265149461910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235076010267e0" y3="4.955431804681e0" z3="3.532885625771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231356179591e0" y3="6.380761650882e0" z3="5.219836861277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.379359246426e-3" y3="7.091655826217e0" z3="5.694755936147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497093868915e0" y3="4.273445387901e0" z3="3.691476013859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255346851359e0" y3="4.975761069219e0" z3="4.728958992033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244050569009e0" y3="6.374574256425e0" z3="5.517571495351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477184438312e0" y3="7.109107326820e0" z3="4.235363013454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937090216574e0" y3="4.286281593811e0" z3="1.792009656724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722881337276e0" y3="4.976680981057e0" z3="3.812695620648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730687630872e0" y3="6.400270543253e0" z3="3.524201644240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925322922715e0" y3="7.069546139285e0" z3="9.193628339212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389004184237e0" y3="4.238783805827e0" z3="2.577348672179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151958147774e0" y3="4.960686428959e0" z3="2.340543010761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163328221034e0" y3="6.381464692647e0" z3="1.723222041113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389268682569e0" y3="7.049045410518e0" z3="8.845596213138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845022520240e0" y3="4.254939492663e0" z3="5.541348464840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613040569192e0" y3="4.954275896192e0" z3="4.452240165960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609680575690e0" y3="6.361634375088e0" z3="3.207587399428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849190699515e0" y3="7.052707125803e0" z3="2.903279995553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229629288732e1" y3="4.256774458971e0" z3="5.337216146081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107341595079e1" y3="4.969963363596e0" z3="6.299603413118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105773803857e1" y3="6.392398551310e0" z3="5.061303075268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230409182163e1" y3="7.118409569198e0" z3="4.196451380743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475556111530e1" y3="4.307200021792e0" z3="2.429462455914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354451666963e1" y3="4.986719487880e0" z3="4.611246465261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354252579157e1" y3="6.399818577408e0" z3="4.978124572530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477167222880e1" y3="7.099778719940e0" z3="3.782712488324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721967382128e1" y3="4.270258317929e0" z3="4.940005617184e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598583701633e1" y3="4.990286897418e0" z3="1.902806175351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597634338463e1" y3="6.388017923939e0" z3="2.543246693882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718647759080e1" y3="7.130620754847e0" z3="-5.050444587699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967814087421e1" y3="4.275292851114e0" z3="1.292853351628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843589198907e1" y3="4.938576550745e0" z3="1.386614201617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848456451213e1" y3="6.386207506643e0" z3="-1.225235021836e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968928590272e1" y3="7.106105474937e0" z3="3.662722162222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.643398789370e-2" y3="8.492202222048e0" z3="4.166785554750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223039679590e0" y3="9.222965312465e0" z3="3.842155467444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226061311173e0" y3="1.065652349014e1" z3="2.553767458111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.980575520754e-2" y3="1.138150042737e1" z3="4.905462546477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455051065856e0" y3="8.473269625855e0" z3="2.176587382492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202052431056e0" y3="9.164631885501e0" z3="2.403480294114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217401755992e0" y3="1.063775410543e1" z3="-2.087437724470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487796046101e0" y3="1.135833100804e1" z3="-2.101788558790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897472644105e0" y3="8.456269430034e0" z3="-3.607609407694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629296263288e0" y3="9.203687843717e0" z3="-2.448263973707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685061377071e0" y3="1.065332858673e1" z3="-3.284352880729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913441831556e0" y3="1.133645414308e1" z3="1.078790130872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415760076179e0" y3="8.471726555364e0" z3="-2.407294029279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157573539039e0" y3="9.231897106322e0" z3="-4.100202084738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151536794018e0" y3="1.064675516777e1" z3="-1.792168869662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361710228024e0" y3="1.131608296936e1" z3="1.568126281869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837585783424e0" y3="8.452215422361e0" z3="-1.386107073696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621590980404e0" y3="9.221467034352e0" z3="4.253066843047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612858254794e0" y3="1.059379179254e1" z3="1.138013006724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856890530626e0" y3="1.131238115305e1" z3="1.455344741842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232413987031e1" y3="8.453597346239e0" z3="6.165021079146e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111192742929e1" y3="9.194039109698e0" z3="-2.800809197554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108259913270e1" y3="1.064478251579e1" z3="-3.610291967123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228676674681e1" y3="1.134723400713e1" z3="3.215925350803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479623046068e1" y3="8.496884767423e0" z3="1.188915612924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356013420783e1" y3="9.123434821226e0" z3="-2.371823033075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353975321551e1" y3="1.068741538971e1" z3="-2.999492330541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477658458222e1" y3="1.138268971478e1" z3="-2.567327999260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721693777047e1" y3="8.561545399314e0" z3="1.997284839762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598676498416e1" y3="9.240923409126e0" z3="9.627991220889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599012674339e1" y3="1.066753981205e1" z3="1.382782440488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722667433265e1" y3="1.134234137271e1" z3="1.144014324386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966367377173e1" y3="8.514734614233e0" z3="3.860268806831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842897155938e1" y3="9.234177677932e0" z3="3.064630737617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843085694296e1" y3="1.065859064762e1" z3="2.940252460234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967437175950e1" y3="1.136705493616e1" z3="2.875486631584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.314145941605e-3" y3="1.275925534922e1" z3="-3.652478706727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203678513930e0" y3="1.350378710458e1" z3="1.229627113147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224203527979e0" y3="1.491117331787e1" z3="5.259067087694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.646970365145e-2" y3="1.564646213458e1" z3="-3.242407049182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492180859174e0" y3="1.275324586589e1" z3="4.355652349973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258197495454e0" y3="1.344965651091e1" z3="-3.043882471996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279799548878e0" y3="1.492890863043e1" z3="-3.578732539927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488156417706e0" y3="1.562769932837e1" z3="8.645942629967e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910859614443e0" y3="1.274853038713e1" z3="2.867812368619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688669222429e0" y3="1.346516272694e1" z3="2.105765838623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680740921305e0" y3="1.490252910840e1" z3="2.491789336607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912880497887e0" y3="1.560039762236e1" z3="3.560623108631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372749666943e0" y3="1.273802115675e1" z3="3.254939795829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146601591416e0" y3="1.345329401090e1" z3="3.722428656851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151830194232e0" y3="1.487251216555e1" z3="3.696792608210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378819586535e0" y3="1.554967027389e1" z3="2.587509288079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848382224223e0" y3="1.272248266969e1" z3="2.334255124145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600933760858e0" y3="1.344186894143e1" z3="2.919817872956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584243498097e0" y3="1.484430179778e1" z3="2.195395178680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806927335069e0" y3="1.557269290134e1" z3="-1.501201112722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229629468805e1" y3="1.273836432106e1" z3="2.533139727932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106871380277e1" y3="1.341265167108e1" z3="2.335419480953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109212561054e1" y3="1.483001837123e1" z3="-9.093911533942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233503919080e1" y3="1.556570047401e1" z3="5.739894594299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473121153898e1" y3="1.277918617521e1" z3="1.611540429928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353057808595e1" y3="1.346683120916e1" z3="2.684176605051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352263133601e1" y3="1.490363492733e1" z3="2.417263250946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477140246265e1" y3="1.563503186784e1" z3="3.089578941780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725607795539e1" y3="1.278563670845e1" z3="-8.054097848030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596622525389e1" y3="1.353317644519e1" z3="-2.426584373094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599761309662e1" y3="1.494732797988e1" z3="3.292477717308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721965268928e1" y3="1.562813951036e1" z3="3.956835730151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968567856436e1" y3="1.278964738933e1" z3="2.522670871089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848044321417e1" y3="1.351230462596e1" z3="2.312114313118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846410210359e1" y3="1.490700417461e1" z3="3.248389772214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969237457813e1" y3="1.561714230307e1" z3="2.700873525972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.608716720758e-5" y3="1.710896193326e1" z3="-9.546867109704e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231644308186e0" y3="1.777498191676e1" z3="3.089058599153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218048839132e0" y3="1.918710184162e1" z3="3.257059988816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.061137111534e-2" y3="1.988042993792e1" z3="2.360113006223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472935388579e0" y3="1.703005587474e1" z3="2.436250513201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267801809048e0" y3="1.777682913827e1" z3="1.753340215807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264321692574e0" y3="1.916086268943e1" z3="2.645277838654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505350494118e0" y3="1.987223264997e1" z3="2.661035561328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901447203367e0" y3="1.700493618292e1" z3="3.334616848760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704410404883e0" y3="1.773326654553e1" z3="3.695339978189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718593393399e0" y3="1.916252584116e1" z3="3.153549660139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944779767791e0" y3="1.987944796496e1" z3="2.060632965387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398679612801e0" y3="1.697706091679e1" z3="-7.639612539178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121203207848e0" y3="1.772913969571e1" z3="4.069825260689e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161032233457e0" y3="1.917791454179e1" z3="1.654749456155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382380816690e0" y3="1.985081723357e1" z3="9.169063651199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849289926944e0" y3="1.703017382795e1" z3="3.142289861962e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641523400608e0" y3="1.773111120532e1" z3="8.225991636671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629381712056e0" y3="1.913031446750e1" z3="9.598140122130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859525932975e0" y3="1.983247852495e1" z3="1.316992303437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230144382178e1" y3="1.698588970100e1" z3="-2.662600298645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105877815803e1" y3="1.771801369588e1" z3="-2.360510389937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108099282490e1" y3="1.912167847721e1" z3="9.589363783525e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231196925662e1" y3="1.984726279740e1" z3="1.241824133107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479271701176e1" y3="1.703302565224e1" z3="2.241413407961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358633559207e1" y3="1.774097686640e1" z3="-1.821261993176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354432937110e1" y3="1.918116727902e1" z3="4.534869405268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475443394702e1" y3="1.987750090695e1" z3="3.509368595037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722521733472e1" y3="1.704771031601e1" z3="4.415518423730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599843809348e1" y3="1.775008766344e1" z3="3.202093341007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600184595900e1" y3="1.916405065545e1" z3="1.188555510957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721405546683e1" y3="1.984234717563e1" z3="6.177122262155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968724933018e1" y3="1.705390756046e1" z3="3.649856416221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845266866066e1" y3="1.776138368847e1" z3="4.329672698360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844255876124e1" y3="1.917127230086e1" z3="2.835384286988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967142485259e1" y3="1.989378360323e1" z3="2.250654027876e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.284276569807e-1" y3="1.654361166216e1" z3="-1.453069388116e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673422506946e0" y3="1.729439242739e1" z3="-1.298633685777e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303226990178e1" y3="1.734204400474e1" z3="-1.476471663408e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385585707269e0" y3="1.415678622151e1" z3="-1.583005747311e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042429076989e1" y3="1.511599279882e1" z3="-1.383003147018e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661356715664e1" y3="1.324590515437e1" z3="-1.305564014216e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146769009466e0" y3="9.748807223178e0" z3="-1.350466725721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905594310189e0" y3="8.849622964301e0" z3="-1.582663881708e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353284073223e1" y3="9.866409025003e0" z3="-1.476979277348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.100651823546e0" y3="8.715304988245e0" z3="-1.545885624088e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043523961365e1" y3="8.698705038406e0" z3="-1.467741278042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788309481394e1" y3="6.783755792055e0" z3="-1.281103756028e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769664458670e0" y3="2.630599306825e0" z3="-1.577516099142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535747056260e0" y3="2.632439788842e0" z3="-1.531886064961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393485560476e1" y3="2.620104137008e0" z3="-1.362217412388e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283663914644e0" y3="1.475876854728e0" z3="-1.444962242527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766586143962e0" y3="1.528359553433e0" z3="-1.394271198451e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656894240602e1" y3="2.471519826929e-1" z3="-1.617499922940e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0101,-.0104,.0253;-1.1911,.6978,-.1066;-1.1532,2.145,-.3596;.0344,2.8924,.0417;2.5175,-.0003,.0614;1.2706,.6814,-.2363;1.278,2.1963,-.1682;2.5181,2.8712,.1403;4.9528,.0185,.0312;3.713,.7223,-.0258;3.6901,2.1459,-.0332;4.9101,2.8962,-.2383;7.3803,-.0148,-.0464;6.1833,.6885,-.1249;6.2155,2.1418,-.3613;7.403,2.8736,.0441;9.8806,-.0163,.1121;8.6505,.6878,-.2241;8.6619,2.1888,-.0749;9.8651,2.8534,.3822;12.3022,-.0108,.2296;11.0653,.6997,.2349;11.0671,2.1399,.3682;12.2758,2.8623,.3973;14.718,.0173,-.0436;13.516,.6936,.1129;13.4684,2.1497,-.0555;14.7386,2.9054,-.1503;17.2417,-.0285,-.3591;15.933,.739,-.4146;15.9915,2.1703,-.1605;17.1916,2.8385,-.0904;19.692,.0267,-.0104;18.4648,.7387,-.166;18.4242,2.1189,-.1734;19.6603,2.8815,-.3041;.0152,4.243,.3265;-1.2351,4.9554,.3533;-1.2314,6.3808,.522;-.0014,7.0917,.5695;2.4971,4.2734,.3691;1.2553,4.9758,.4729;1.2441,6.3746,.5518;2.4772,7.1091,.4235;4.9371,4.2863,.1792;3.7229,4.9767,.3813;3.7307,6.4003,.3524;4.9253,7.0695,.0919;7.389,4.2388,.2577;6.152,4.9607,.2341;6.1633,6.3815,.1723;7.3893,7.049,.0885;9.845,4.2549,.5541;8.613,4.9543,.4452;8.6097,6.3616,.3208;9.8492,7.0527,.2903;12.2963,4.2568,.5337;11.0734,4.97,.63;11.0577,6.3924,.5061;12.3041,7.1184,.4196;14.7556,4.3072,.2429;13.5445,4.9867,.4611;13.5425,6.3998,.4978;14.7717,7.0998,.3783;17.2197,4.2703,.0494;15.9858,4.9903,.1903;15.9763,6.388,.2543;17.1865,7.1306,-.0505;19.6781,4.2753,.1293;18.4359,4.9386,.1387;18.4846,6.3862,-.0123;19.6893,7.1061,.3663;-.0264,8.4922,.4167;-1.223,9.223,.3842;-1.2261,10.6565,.2554;-.0198,11.3815,.0491;2.4551,8.4733,.2177;1.2021,9.1646,.024;1.2174,10.6378,-.2087;2.4878,11.3583,-.021;4.8975,8.4563,-.3608;3.6293,9.2037,-.2448;3.6851,10.6533,-.0328;4.9134,11.3365,.1079;7.4158,8.4717,-.2407;6.1576,9.2319,-.41;6.1515,10.6468,-.0179;7.3617,11.3161,.1568;9.8376,8.4522,-.1386;8.6216,9.2215,.0425;8.6129,10.5938,.1138;9.8569,11.3124,.1455;12.3241,8.4536,.0617;11.1119,9.194,-.2801;11.0826,10.6448,-.0361;12.2868,11.3472,.0322;14.7962,8.4969,.1189;13.5601,9.1234,-.2372;13.5398,10.6874,-.2999;14.7766,11.3827,-.0257;17.2169,8.5615,.1997;15.9868,9.2409,.0963;15.9901,10.6675,.0138;17.2267,11.3423,.1144;19.6637,8.5147,.386;18.429,9.2342,.3065;18.4309,10.6586,.294;19.6744,11.3671,.2875;-.0063,12.7593,-.0365;-1.2037,13.5038,.123;-1.2242,14.9112,.0526;-.0165,15.6465,-.3242;2.4922,12.7532,.0436;1.2582,13.4497,-.3044;1.2798,14.9289,-.3579;2.4882,15.6277,.0865;4.9109,12.7485,.2868;3.6887,13.4652,.2106;3.6807,14.9025,.2492;4.9129,15.6004,.3561;7.3727,12.738,.3255;6.1466,13.4533,.3722;6.1518,14.8725,.3697;7.3788,15.5497,.2588;9.8484,12.7225,.2334;8.6009,13.4419,.292;8.5842,14.8443,.2195;9.8069,15.5727,-.1501;12.2963,12.7384,.2533;11.0687,13.4127,.2335;11.0921,14.83,-.0909;12.335,15.5657,.0574;14.7312,12.7792,.1612;13.5306,13.4668,.2684;13.5226,14.9036,.2417;14.7714,15.635,.309;17.2561,12.7856,-.0805;15.9662,13.5332,-.0243;15.9976,14.9473,.3292;17.2197,15.6281,.3957;19.6857,12.7896,.2523;18.4804,13.5123,.2312;18.4641,14.907,.3248;19.6924,15.6171,.2701;.0001,17.109,-.0955;-1.2316,17.775,.3089;-1.218,19.1871,.3257;.0206,19.8804,.236;2.4729,17.0301,.2436;1.2678,17.7768,.1753;1.2643,19.1609,.2645;2.5054,19.8722,.2661;4.9014,17.0049,.3335;3.7044,17.7333,.3695;3.7186,19.1625,.3154;4.9448,19.8794,.2061;7.3987,16.9771,-.0764;6.1212,17.7291,.0004;6.161,19.1779,.1655;7.3824,19.8508,.0917;9.8493,17.0302,.0314;8.6415,17.7311,.0823;8.6294,19.1303,.096;9.8595,19.8325,.1317;12.3014,16.9859,-.2663;11.0588,17.718,-.0236;11.081,19.1217,.0959;12.312,19.8473,.1242;14.7927,17.033,.2241;13.5863,17.741,-.1821;13.5443,19.1812,.0453;14.7544,19.8775,.0351;17.2252,17.0477,.4416;15.9984,17.7501,.3202;16.0018,19.1641,.1189;17.2141,19.8423,.0618;19.6872,17.0539,.365;18.4527,17.7614,.433;18.4426,19.1713,.2835;19.6714,19.8938,.2251;-.1284,16.5436,-1.4531;6.6734,17.2944,-1.2986;13.0323,17.342,-1.4765;1.3856,14.1568,-1.583;10.4243,15.116,-1.383;16.6136,13.2459,-1.3056;1.1468,9.7488,-1.3505;6.9056,8.8496,-1.5827;13.5328,9.8664,-1.477;4.1007,8.7153,-1.5459;10.4352,8.6987,-1.4677;17.8831,6.7838,-1.2811;-1.7697,2.6306,-1.5775;5.5357,2.6324,-1.5319;13.9349,2.6201,-1.3622;1.2837,1.4759,-1.445;8.7666,1.5284,-1.3943;16.5689,.2472,-1.6175;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6558219</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6371411</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0286214</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6147171</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6095027</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285837</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297302</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6215570</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0282783</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6146220</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6126494</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6110986</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6106419</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288619</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6107116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6105231</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290279</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.610340</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.820595387240e-2 -4.632795474834e-2 2.547305216615e-3 -2.473378141921e-5 -1.139081760752e-2 -5.894372945406e-3 -9.798868659564e-3 -6.680432858046e-2 -2.494967917927e-2 -2.202415853329e-2 4.575228958017e-2 2.147914699514e-2 2.055910227511e-5 -7.157813149009e-2 -9.837853270841e-3 -2.692556572459e-2 5.232326691474e-2 -1.975255465182e-2 2.252807256812e-2 -3.082028079013e-2 -1.763617560950e-2 4.221828186646e-2 2.374529761804e-2 -7.833354603268e-3 9.453646970329e-3 -1.752442194281e-2 -1.744811764538e-2 -5.624304601207e-2 5.667068450279e-2 5.624574033284e-3 -2.478925190868e-2 5.627649093166e-2 3.584954712754e-3 -2.438878931986e-2 -1.095845969104e-1 2.576419621147e-2 -4.281998556969e-2 -8.230486369320e-3 -1.355198959538e-2 1.756746026716e-2 7.345353027098e-2 -4.087447477374e-2 5.725148992820e-2 -1.391436116238e-2 4.188704064813e-2 -2.753425016795e-2 -1.194044798048e-3 -1.126410611432e-2 2.254016264733e-2 -6.178155414052e-2 
2.012731816942e-2 -1.277348682598e-2 -5.559731592514e-2 2.923561024807e-2 -3.647058234499e-2 -2.819029598212e-2 -2.272293250657e-2 7.940402571941e-2 1.885458334825e-2 3.366917041699e-2 -2.467336169515e-3 -3.750330212998e-2 8.610604483953e-3 4.379910567654e-2 9.897808994825e-2 -6.463135153824e-3 -1.192147971329e-1 -8.316898983398e-2 -1.205763948742e-2 3.005126734511e-2 2.033225705021e-2 -7.732073414410e-3 -2.675429087216e-2 -4.208913418635e-2 4.957678763953e-3 -1.637351091547e-2 3.389570375746e-2 -2.194688626014e-2 5.405864164944e-2 8.160324891819e-4 -4.191608238819e-2 5.504991871696e-2 -4.799300969629e-2 1.218983181705e-2 -1.014818605076e-1 -4.362456668013e-3 -3.036443746669e-2 7.722772340771e-2 3.339345111497e-2 1.264788386936e-2 -4.834865039644e-2 -8.871066640041e-3 -4.413342408942e-2 -1.125275639569e-2 -1.187342335326e-2 -8.479017233380e-3 5.684144181625e-2 -1.913821363516e-2 1.841741054417e-2 4.128808550101e-2 1.926171259723e-1 1.072876416043e-4 3.204994237222e-2 -1.308714269620e-1 -1.532314956033e-2 
-4.392290970542e-2 6.107658523454e-2 -2.401856925254e-3 -7.302999332102e-4 3.090015276543e-2 1.412316212026e-2 8.784621917935e-3 -2.310560478472e-2 -1.201455188812e-2 6.915864510952e-2 4.498943143498e-2 -1.036603714690e-3 -8.930379542323e-4 4.227348664699e-2 2.443162211802e-2 4.256403761459e-3 -4.163059075817e-2 -4.829400621937e-3 3.192998096008e-2 -2.499491111544e-2 -4.497907382211e-2 -3.514279200160e-2 -2.162090694454e-2 -1.382920906792e-2 6.295029472193e-3 4.040479013414e-2 -6.511416754674e-3 -6.030942284427e-2 1.778407828389e-2 2.686899147060e-2 -1.857688300561e-2 8.302976627589e-3 -1.143481206433e-2 4.558560687288e-2 -3.027935103942e-3 -4.129147780125e-2 1.641904698667e-2 -2.612950628278e-2 7.342613688151e-3 -4.248583955927e-2 -1.107457071012e-2 2.008895615938e-3 4.516612683367e-2 2.239448461635e-2 3.048877211145e-2 2.629790673237e-2 -5.030472384441e-3 4.056852258369e-2 4.228874574635e-2 3.378607751462e-2 5.764262469697e-3 -1.731017163296e-2 9.939347297377e-3 -1.781591507299e-2 4.214407224568e-2 
6.639876325934e-2 -7.243102651042e-3 -5.893116075598e-2 -6.585392936075e-2 2.067910733074e-2 5.189338816601e-2 -3.637969792043e-4 -1.127644834577e-2 5.542014211462e-2 5.470837596791e-2 1.129162340868e-2 -1.636291704621e-2 5.798720457128e-2 1.966817199858e-3 -8.280287047784e-2 -4.397048094647e-2 -1.843577272647e-3 2.967796296162e-2 4.211446277786e-2 4.705186056913e-3 -1.375387805685e-1 3.964520178021e-2 -9.258487711318e-3 4.306544130016e-2 -7.369844290640e-2 -4.421714260869e-3 -2.657396801013e-2 -5.081349465674e-2 4.777171932343e-3 3.744103827846e-2 -1.767078180464e-2 -7.312815636841e-3 -1.173027195227e-2 2.092568241756e-2 1.912772397569e-2 2.808013687687e-3 -9.518566801724e-2 -1.403485859031e-2 3.647812096822e-2 1.252674214419e-1 -2.166451506585e-2 1.797744517772e-2 -1.496970257144e-2 1.740429838383e-2 -3.375971417501e-3 -1.195162905081e-1 -3.445532387644e-2 5.746676453463e-3 6.048792236853e-2 1.133659094289e-2 -7.532601395370e-4 -3.941695345901e-2 5.511482238682e-3 -6.926366542754e-2 1.060903697299e-1 
1.543345482655e-3 1.037112962254e-1 -1.015514818281e-1 -2.051483978400e-2 -1.159778262964e-1 4.437122998695e-2 -1.451466360629e-2 3.427673716263e-2 7.675805327101e-2 1.491638052950e-2 -8.987996796774e-2 -2.278415711696e-1 3.956983525293e-2 9.400747882802e-3 2.393471995038e-2 9.396992445501e-3 -8.238585273011e-2 5.386000266131e-2 -1.641668329015e-2 1.873416569916e-2 -1.408124361136e-2 -1.895966641377e-2 7.632748245340e-2 -7.343323375301e-2 -5.309329696367e-3 -2.071139224215e-2 4.650098579932e-2 -8.375491756404e-3 6.836385916520e-2 -9.249364537446e-2 -3.854070157529e-2 -1.528362829955e-2 6.276707399774e-2 -3.647683544473e-3 -9.507428542916e-3 5.021537892620e-3 -6.954322262321e-3 5.864000838021e-2 -7.130857523519e-3 1.001030170330e-2 -8.976095094777e-2 -1.504618544503e-3 2.902528879366e-2 2.514398316501e-2 3.832017461582e-2 1.661549181966e-2 -3.112735154396e-2 5.017705328737e-2 8.438240855980e-3 8.094630217367e-2 -2.108192629756e-2 -3.158703034948e-2 -8.101195765891e-2 -5.587553203616e-3 -2.708922114474e-2 
-3.420700790500e-2 -2.461566828303e-2 -1.247392244697e-3 3.241829121201e-2 1.795240738921e-2 -1.899581751610e-2 -5.790046411286e-2 6.365353303555e-3 1.582597279385e-2 -7.459038275306e-4 -9.427308020763e-2 -4.249935877644e-2 3.163219211452e-2 -9.049059653098e-3 2.289632580500e-4 -2.091447454645e-2 -4.259800359686e-2 1.612839728585e-2 4.570056291670e-2 3.439916466530e-2 2.458164465418e-2 -2.932245072107e-2 3.825430566977e-2 -3.648305740934e-2 2.011847669715e-2 4.136200493216e-2 1.263437954852e-2 -1.552756548503e-2 -6.180435599926e-2 1.974614408458e-2 -1.254020095333e-1 2.431526731700e-2 -2.860194199680e-3 6.368347111713e-2 -9.755083728561e-2 2.701991204614e-2 1.622908636338e-2 5.437793553216e-2 2.463114745986e-3 7.385855866933e-2 -8.849959838514e-3 3.813410462192e-2 6.569108375820e-2 -7.057573670432e-2 1.513062412426e-2 3.582383660258e-3 -3.572176188984e-2 2.228834867971e-2 -9.003483099824e-2 6.851882930075e-2 -2.601386673136e-2 3.837706934737e-2 -7.311525458990e-2 -1.064445372862e-2 -3.243999374320e-2 
1.142731316532e-1 -8.246108329633e-3 1.033097386693e-2 -9.658296128548e-2 1.338400609777e-2 -4.652746175418e-2 2.920662408906e-3 1.723987314571e-3 -2.930989237406e-2 -2.924898847866e-2 3.687104577574e-2 5.661368018742e-2 4.523912504417e-2 3.407661082258e-2 -5.605300719775e-3 7.665977920586e-2 5.860561019878e-3 -3.807208474288e-2 -1.096984506314e-2 -5.625992252795e-3 3.657401090618e-2 5.551655716158e-2 1.923135494692e-2 -8.618224657916e-3 1.493607099915e-2 -2.609570575402e-2 -1.119397443635e-2 -6.652687570415e-2 -2.232155538444e-2 3.516511325269e-2 1.455438580742e-2 -2.497465835298e-2 -4.537356450814e-2 5.276231637812e-2 -1.907353071019e-2 -4.000219436328e-2 -4.805625950119e-2 -4.090599163616e-3 4.788966757377e-2 -3.293763249309e-2 -2.520000055992e-2 -3.555198686500e-2 2.966697255290e-2 1.681399368504e-2 9.555393622267e-2 -7.724738534335e-2 -8.646719672724e-3 2.666997782341e-2 3.281250779766e-2 3.578705464065e-4 -5.583809075455e-3 -7.716268205443e-2 7.798465225220e-3 -7.101805558111e-2 1.391274573516e-1 
-3.488504327018e-2 -3.840960061675e-3 -9.527926701187e-3 8.282446521285e-3 9.684340831218e-2 -2.143662436543e-2 4.973685693438e-3 -1.501282600125e-1 3.432271831652e-2 -2.091186616631e-2 8.943380149733e-2 4.144516525798e-2 -6.055187050909e-3 -1.145107310383e-1 2.342227135191e-2 -1.386791490824e-2 5.692758434285e-2 -2.345249913162e-2 -9.120178359366e-3 -1.102005683992e-1 4.486447903987e-2 -1.346426444294e-2 8.689922366321e-2 -2.967153838589e-2 -2.946813986539e-2 1.136231616219e-2 8.220945480216e-2 1.199011292220e-2 1.530086675167e-2 -1.418775743910e-2 -1.775965884066e-3 5.208989421816e-2 7.868833508693e-3 -4.710417368597e-3 -5.160522942536e-2 -2.921769527690e-2 -3.433091032623e-2 3.586616703102e-2 3.142516074162e-2 -9.610330516794e-3 -6.007141758574e-3 1.455519686853e-1 8.473068677718e-3 -1.470221303381e-2 -1.147530604768e-1 1.272026237451e-2 -2.867969905255e-2 6.508629191653e-2 -1.439847513438e-2 5.911598320263e-2 1.568730641254e-2 1.724100433548e-2 1.888114910221e-2 -1.754609943755e-2 2.483649619604e-2 
9.090751590110e-3 3.712953529499e-4 4.655850220788e-3 3.057090527761e-3 2.691609122964e-2 -5.958338950039e-3 -4.497482484427e-2 3.194552538052e-2 -2.204020619594e-2 2.062631581637e-2 2.260362146910e-2 1.913026353127e-2 9.667989455225e-3 9.685341210363e-3 1.246791590403e-2 -1.760770273474e-3 -3.747993600803e-2 1.289537158590e-2 1.320618063428e-3 5.004991552023e-2 -5.485181438216e-4 8.014135488088e-2 -2.374401450157e-2 -2.617114520987e-2 -6.113379624352e-2 -2.482600871063e-3 1.792586398712e-2 -5.602280170304e-2 -6.032478813274e-2 1.190681636949e-2 4.417959094553e-2 4.853594566936e-2 -1.095740207569e-2 -5.877348433566e-2 -1.375190071410e-2 -2.962274007510e-2 -4.103029164569e-2 -9.939996734328e-3 -5.806670271851e-2 4.631185233692e-2 -1.116652645481e-1 -4.698117749566e-3 4.209336536978e-2 9.051830674276e-2 3.658208467177e-2 -5.976960852725e-2 -1.272202771951e-2 1.967367022468e-3 3.099043666854e-2 7.527619818772e-2 1.860990218938e-2 -1.803248761725e-2 -6.368189039366e-2 2.250065295867e-2 -2.753176500448e-2 
9.612238719823e-2 1.409223029680e-2 4.930257715865e-2 -3.142315271804e-2 -3.881603563908e-3 5.591485954110e-2 6.894545268535e-2 2.684769390715e-2 -8.012124457506e-3 -8.323353522877e-2 -6.994902399058e-3 3.104496095571e-2 6.628458133294e-2 1.629252236972e-2 -2.646265038582e-2 -1.064390036336e-1 2.421152582428e-2 -1.585030966956e-2 8.623886547602e-2 2.684522303687e-2 -6.765750414523e-2 -1.236594518277e-1 -1.462096932625e-2 3.979597661445e-3 7.142871994700e-2 -9.161380047723e-3 -4.949916074992e-2 -7.509615058442e-2 -9.382722289836e-4 2.425015728279e-2 -1.049624188496e-2 -5.269662603265e-3 8.791145160160e-2 -1.037355002973e-2 -1.209358177174e-2 -1.211496004885e-2 -1.808161697278e-2 -5.288253086458e-3 -4.764328180914e-2 5.339862511016e-2 3.154565461322e-3 3.249631183535e-2 7.469174471610e-2 -1.690284080987e-2 1.082444361057e-1 -2.437029228059e-3 1.379218541686e-2 -4.666661330352e-2 -3.772151191869e-2 -8.761846160939e-3 -9.921324724391e-3 -1.391150404543e-3 -2.780038973661e-2 7.797399059025e-3 4.923222062879e-2 
7.166970629197e-2 -2.122488219978e-2 1.962194093688e-2 2.897355044332e-2 -1.587614237496e-2 -9.142539499694e-3 3.307608705420e-3 2.545015012973e-3 -1.238039883011e-2 9.530932255434e-3 -1.692498954970e-2 -3.644024750016e-3 4.448024043011e-2 9.957073125730e-3 9.971348864362e-3 5.908583566157e-3 3.112310974841e-2 1.697285231613e-3 -5.501958242948e-2 -2.062313426896e-4 2.326313100647e-2 -1.179825321188e-2 -2.420256782536e-2 3.321198043172e-2 2.663090869530e-2 8.241237740296e-4 1.436208787143e-2 1.922306782513e-2 4.491369876108e-3 -1.058656750756e-2 2.391219191253e-3 -1.707186207626e-2 7.649949821202e-3 1.352996666486e-2 -3.578596582027e-2 1.170514852769e-2 -1.387130675264e-2 2.764320374699e-2 1.381943214565e-2 4.796942126471e-2 6.490000485334e-3 -1.782977473409e-2 2.743184542342e-4 2.248013217115e-2 2.625457961290e-3 4.749951222206e-3 1.230193567026e-2 2.300097336646e-2 2.252586125476e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.380783461082e-2 1.953704556433e-1 -6.348056165440e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.278415711696e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.499720541232e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">2.278415711696e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016277814859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958253578169e-1 5.084530238121e-1 4.653564731661e-1 7.523754122266e-1 4.554070948652e-1 5.001674183070e-1 1.872392736411e-1 4.877256712722e-1 4.893392463483e-2 3.178922879189e-2 6.332008429536e-3 3.111120680155e-2 4.556172109377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022375376941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032411832600e-1 5.034804903009e-1 4.687300252866e-1 7.636554192776e-1 4.580848269168e-1 4.727740540681e-1 1.827742149505e-1 5.073535866351e-1 4.627417132274e-2 2.652612682568e-2 5.657980352281e-3 3.504610478120e-2 4.877719296293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988357784790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893891566360e-1 5.860923489350e-1 3.931352065094e-1 5.780169863367e-1 4.006640765028e-1 5.357501678413e-1 3.058458029046e-1 5.106108352146e-1 4.939650534069e-2 6.436768406735e-2 6.242018695365e-2 5.662467232360e-2 5.604415522488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033336052486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150825321956e-1 4.990458304078e-1 4.699834161454e-1 7.518848586294e-1 4.924757615818e-1 4.938711490857e-1 1.957219049614e-1 4.559986254995e-1 4.797031490946e-2 2.839591082443e-2 1.246946432334e-2 2.575903801076e-2 4.467724591114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013476263265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951311159801e-1 5.088452117444e-1 4.548416801254e-1 7.586780596554e-1 4.580790323780e-1 5.022920332265e-1 1.876080834112e-1 4.873800291276e-1 4.765120832619e-2 3.072451378036e-2 6.302217972189e-3 2.941118552227e-2 4.653189201517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996352543645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002381240687e-1 5.813525998481e-1 4.021072472684e-1 5.939187286682e-1 3.969896266869e-1 4.882557089528e-1 2.926756001705e-1 5.559742205184e-1 5.653908233276e-2 5.634119166707e-2 5.980610107427e-2 6.241761466196e-2 4.973669772633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983964328597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969990823292e-1 5.842271821995e-1 3.978115762386e-1 5.827105367818e-1 3.874894001275e-1 5.001975440756e-1 2.874167342010e-1 5.645813638057e-1 5.325773254028e-2 4.973208871482e-2 6.499412303232e-2 6.446018287504e-2 5.008678167555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017134192532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916779824633e-1 5.099737764618e-1 4.589931996678e-1 7.596585944211e-1 4.607053704104e-1 4.953927748540e-1 1.911741823801e-1 4.858194179309e-1 4.759625674211e-2 3.141814580434e-2 7.186602714498e-3 3.065515146934e-2 4.688273721263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989038204788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788285093975e-1 5.183057752943e-1 4.555656540183e-1 7.504303981953e-1 4.325233369443e-1 4.972207194238e-1 1.817184539952e-1 5.117845753536e-1 4.719852944541e-2 3.079341597435e-2 3.755313762282e-3 3.420248191825e-2 4.671104106504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998760567645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759427024986e-1 5.203003586961e-1 4.433799209855e-1 7.523048795074e-1 4.527148704645e-1 5.036589915872e-1 1.801378080274e-1 5.024816559391e-1 4.658721295716e-2 3.502145630347e-2 3.392309303160e-3 3.432053033482e-2 4.851787104065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008703785316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961395294409e-1 5.094481465210e-1 4.291684581660e-1 7.463418194432e-1 4.742438890230e-1 5.151258526082e-1 1.895324276871e-1 4.830022482052e-1 4.643878656307e-2 3.480698266318e-2 6.853692999061e-3 2.862398223546e-2 4.897796976089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974761692908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917520928475e-1 5.839175727810e-1 4.058341349899e-1 5.705696346965e-1 3.841428119029e-1 5.403694125969e-1 2.992764371259e-1 5.205498291968e-1 4.958271803122e-2 5.729634087419e-2 6.788404296813e-2 5.278268181775e-2 5.080398307919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020169182747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983167178090e-1 5.063706504287e-1 4.617093991827e-1 7.699808321119e-1 4.530969608462e-1 4.993321399428e-1 1.785315380772e-1 4.911772366521e-1 4.837632606576e-2 3.196979368036e-2 4.072630773892e-3 3.035853085753e-2 4.687642631896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019322590805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000061773336e-1 5.055987326909e-1 4.677072137167e-1 7.586395015347e-1 4.601529088448e-1 4.733028422351e-1 1.839161663377e-1 5.081390464727e-1 4.524012515689e-2 2.693934273665e-2 5.213896570749e-3 3.570720533039e-2 4.875943184461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997130347468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939952146781e-1 5.820212290888e-1 3.953929285993e-1 5.937873974550e-1 4.088189977061e-1 5.325315756033e-1 3.038752545591e-1 4.977518950539e-1 5.045395280658e-2 6.329439206947e-2 5.985569059640e-2 5.829773261135e-2 5.705408664108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034219477218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144151972001e-1 4.991835984224e-1 4.670023104382e-1 7.582248069259e-1 4.798700621711e-1 4.965357125594e-1 1.946910545318e-1 4.638799703861e-1 4.790037096555e-2 2.998555132157e-2 1.083695114781e-2 2.548292652385e-2 4.621096462474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012745332082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953893061277e-1 5.097086508581e-1 4.536931253671e-1 7.546000508541e-1 4.669402038425e-1 5.054818602484e-1 1.850181175077e-1 4.808081408343e-1 4.726486275227e-2 3.294795672411e-2 5.841179434185e-3 2.842037825415e-2 4.663149927752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993642994736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946940975687e-1 5.838737229092e-1 3.877131040148e-1 6.007529720989e-1 3.976112870519e-1 4.984562217314e-1 2.925330091754e-1 5.524613012810e-1 5.869317573426e-2 5.962717693762e-2 5.624402838075e-2 6.061394051560e-2 5.036895733599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977388820572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950973603876e-1 5.851463322186e-1 4.095485149951e-1 5.614174025437e-1 3.923192006113e-1 4.993102443748e-1 2.965285803132e-1 5.588100933440e-1 5.086200408307e-2 4.595441265590e-2 6.950191287501e-2 6.442506225299e-2 4.846769991632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012595582986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906736944068e-1 5.109152850848e-1 4.620689110125e-1 7.474983368030e-1 4.656627453853e-1 4.968941826693e-1 1.979933675364e-1 4.791849380789e-1 4.768026868322e-2 3.060679541030e-2 8.457338997024e-3 2.920036444386e-2 4.575935447423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998206561209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793458702049e-1 5.182927116637e-1 4.487430394589e-1 7.608750809200e-1 4.448213700930e-1 5.053605614233e-1 1.740999975014e-1 5.026404857397e-1 4.798384008653e-2 3.232471977301e-2 2.027499278732e-3 3.477421448268e-2 4.691717058304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999858762366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832338280561e-1 5.160606122618e-1 4.460243646616e-1 7.550494748041e-1 4.510913293497e-1 4.978671310709e-1 1.795264595692e-1 5.055308612951e-1 4.547323529162e-2 3.316420921652e-2 3.301794059941e-3 3.475515088436e-2 4.878031184482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994116248316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790339121436e-1 5.192559060282e-1 4.393654310394e-1 7.483142391002e-1 4.485201839504e-1 5.037833578987e-1 1.807762166178e-1 5.077816213855e-1 4.543373999943e-2 3.297348376645e-2 3.091596938128e-3 3.563610870059e-2 5.015045074719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016739977011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932000419882e-1 5.105727893342e-1 4.524579753284e-1 7.544332021278e-1 4.885495699634e-1 5.026885739733e-1 1.888833206775e-1 4.656792041812e-1 4.670067034518e-2 3.216346086747e-2 8.235485454202e-3 2.674648373018e-2 4.642919903967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010930753691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969855744627e-1 5.085116223768e-1 4.514884250414e-1 7.383517894428e-1 4.717709261001e-1 5.016939589680e-1 1.949889230467e-1 4.844542481698e-1 4.661803767287e-2 3.415250152033e-2 7.398601945426e-3 2.729936317869e-2 4.721678176564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024186644306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981881845490e-1 5.057703960161e-1 4.662105743062e-1 7.743718569142e-1 4.544626694684e-1 4.773706059420e-1 1.783168100860e-1 5.072520250623e-1 4.658789925895e-2 2.653104298396e-2 4.959648379871e-3 3.502023248981e-2 4.914469884965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983898938165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932292315280e-1 5.881242921533e-1 3.847399847632e-1 5.599941952213e-1 4.251252420348e-1 5.444941282481e-1 2.990579067309e-1 5.076819086325e-1 4.695563540236e-2 6.387993010840e-2 6.833214920254e-2 4.960742087336e-2 5.267691326636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974250292889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887268811769e-1 5.890985240562e-1 4.015362532001e-1 5.940097983941e-1 3.657786441319e-1 5.413840436120e-1 2.849321445146e-1 5.290522285220e-1 5.252023034612e-2 5.399558775061e-2 5.412430875981e-2 6.613988178773e-2 5.295176663737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982437274198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989210817680e-1 5.802538010650e-1 4.047293296073e-1 5.835181591605e-1 3.987624663068e-1 5.341917263048e-1 2.965040901124e-1 5.080411628121e-1 5.005260862467e-2 5.695843706700e-2 6.463264985692e-2 5.440666094438e-2 5.146510056782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992348966674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949605674765e-1 5.810716575357e-1 3.980600572937e-1 5.886716343048e-1 4.065611163291e-1 5.319203749668e-1 3.017080800940e-1 5.041755035747e-1 5.037242404052e-2 6.465984293391e-2 6.046825761168e-2 5.471618140122e-2 5.500326911116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033191466131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170130455532e-1 4.965852359413e-1 4.648291769970e-1 7.813810097506e-1 4.641414972467e-1 4.754899369094e-1 1.729644991476e-1 5.008778844867e-1 4.700600701615e-2 2.674616059898e-2 5.886535463106e-3 3.194144529238e-2 4.832903172782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000207096494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763236057565e-1 5.174535385287e-1 4.473952390552e-1 7.540674621873e-1 4.458596796558e-1 4.976728017180e-1 1.829549875376e-1 5.094484046578e-1 4.634947238893e-2 3.399424544900e-2 2.535421568600e-3 3.787783877150e-2 4.827439921855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994489845334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795441749953e-1 5.172710012890e-1 4.573016608662e-1 7.470719595232e-1 4.369947875370e-1 4.943053538901e-1 1.851408737660e-1 5.106614786005e-1 4.693033698509e-2 3.215391369343e-2 4.248575652858e-3 3.596853316303e-2 4.689719537205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011828124331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928782508794e-1 5.100030324184e-1 4.400565064147e-1 7.565005527738e-1 4.701633751594e-1 5.154760081698e-1 1.844609082636e-1 4.787883583816e-1 4.949807241231e-2 3.492899904762e-2 5.325740130367e-3 2.780604984399e-2 4.594227043551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009807424838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986476562949e-1 5.075111586485e-1 4.434632097901e-1 7.609226811407e-1 4.627528017909e-1 5.132640033107e-1 1.785865295852e-1 4.825510541872e-1 4.968619780739e-2 3.348019227793e-2 4.699976484559e-3 2.869315359799e-2 4.554880992150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973014785846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912639513869e-1 5.862531959994e-1 4.035516022733e-1 5.761398123598e-1 3.826274242305e-1 5.369019501766e-1 2.948277585506e-1 5.244176463592e-1 5.064836358260e-2 5.646381445009e-2 6.384389244212e-2 5.514334574078e-2 5.093202829420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995321125213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815690673681e-1 5.156197023535e-1 4.617142891823e-1 7.503644384710e-1 4.471640284567e-1 4.922983325771e-1 1.878084273696e-1 4.938246237626e-1 4.808554856075e-2 3.416936814139e-2 5.001351406182e-3 3.251630389702e-2 4.518564366698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997352830817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830034050711e-1 5.151748280228e-1 4.499283366940e-1 7.585727339721e-1 4.545846640237e-1 4.934278537667e-1 1.812294611541e-1 4.986158465843e-1 4.638376277077e-2 3.171904248206e-2 4.448769577701e-3 3.351834441774e-2 4.674578228039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000538997818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795107489712e-1 5.179599957248e-1 4.488980573026e-1 7.593927592814e-1 4.587543430030e-1 4.984430577104e-1 1.767737079633e-1 4.959563449472e-1 4.633926582476e-2 3.426504570980e-2 2.813307538369e-3 3.363120422360e-2 4.780115961802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995969633982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838579510723e-1 5.162464283139e-1 4.555915966653e-1 7.636594220486e-1 4.438484498790e-1 4.958058319653e-1 1.719968711117e-1 5.012411117530e-1 4.755842970361e-2 3.489969556225e-2 1.945341008874e-3 3.277136146530e-2 4.654714343276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000404121681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837910230908e-1 5.143023727102e-1 4.534185594890e-1 7.661521826136e-1 4.474447518997e-1 4.912683309552e-1 1.757061535576e-1 5.037462586691e-1 4.585950320667e-2 3.412850220058e-2 3.343759480506e-3 3.351682088624e-2 4.772590292222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998536438474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878842136292e-1 5.135436172102e-1 4.525837133049e-1 7.661684616124e-1 4.545649626469e-1 5.025478525877e-1 1.673709293552e-1 4.905444094882e-1 4.843982208791e-2 3.509697967940e-2 2.762286020284e-3 3.207749396829e-2 4.495169688339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001070727974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873487634430e-1 5.132921730425e-1 4.491066191717e-1 7.712097669466e-1 4.555086538183e-1 5.039641384023e-1 1.678504623606e-1 4.898991774253e-1 4.841582288628e-2 3.547913011379e-2 2.016150463190e-3 3.175318261849e-2 4.522668728186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992056769509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798001026540e-1 5.170641906265e-1 4.530367160409e-1 7.467164388785e-1 4.461860619939e-1 5.010266060564e-1 1.888335460917e-1 4.943931899244e-1 4.869432847634e-2 3.535937375714e-2 3.790024192431e-3 3.158612864501e-2 4.557006217180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013322733284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920300562469e-1 5.099258372852e-1 4.809440654216e-1 7.405512460468e-1 4.402764519943e-1 4.641186272523e-1 2.006964832171e-1 5.226024129130e-1 4.546161545361e-2 2.479396999626e-2 8.260595216838e-3 3.563541746573e-2 4.802595477437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999741657372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788857269069e-1 5.177076081145e-1 4.468062945923e-1 7.601052485275e-1 4.473169875447e-1 5.015108916259e-1 1.764036301608e-1 5.046716471005e-1 4.716956167477e-2 3.340670068205e-2 2.547252345656e-3 3.573697169215e-2 4.747313640468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993343311502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804365708660e-1 5.185284322342e-1 4.489918549219e-1 7.458001842487e-1 4.490675907164e-1 4.984928001588e-1 1.841311582690e-1 5.037652638086e-1 4.696660418465e-2 3.284299774129e-2 4.408607949951e-3 3.269736849963e-2 4.721387790300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014919665447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991644081130e-1 5.054855793119e-1 4.939216140169e-1 7.359265856886e-1 4.490313754609e-1 4.527025687133e-1 2.037003720592e-1 5.136285841575e-1 4.501338272711e-2 2.459114134031e-2 9.844880213919e-3 3.477927120846e-2 4.712990243604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995177750078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765072143650e-1 5.187331820237e-1 4.484495250767e-1 7.427607279991e-1 4.420422002176e-1 5.057886606779e-1 1.916066910179e-1 5.022436806152e-1 4.853379834967e-2 3.550294228633e-2 4.476225003311e-3 3.265884613728e-2 4.587405630854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991358418943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756206891896e-1 5.216871761608e-1 4.399715434401e-1 7.489608068085e-1 4.413673182535e-1 5.069917650270e-1 1.786815661284e-1 5.127796455986e-1 4.775093736412e-2 3.286490694077e-2 2.612776456872e-3 3.394443987722e-2 4.812484769745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998199023426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748610196391e-1 5.205483428571e-1 4.491967468062e-1 7.507905183321e-1 4.371189836403e-1 5.018526701961e-1 1.796102354424e-1 5.149412667758e-1 4.731115940291e-2 3.254601701147e-2 2.528037467484e-3 3.873293431176e-2 4.816109154319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024750000696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068745446409e-1 5.000249989897e-1 4.818876677573e-1 7.697671098105e-1 4.521947259088e-1 4.623039994954e-1 1.820226766467e-1 5.076387231117e-1 4.560554786685e-2 2.594180970694e-2 7.557825298476e-3 3.534082079496e-2 4.758955066780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996706965372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794933834567e-1 5.179205555678e-1 4.499117652309e-1 7.584689371402e-1 4.470350463475e-1 4.994413607240e-1 1.789058568000e-1 5.024649085076e-1 4.679131074281e-2 3.391750221139e-2 2.669308448021e-3 3.233266265550e-2 4.735436753922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995450118854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829145539512e-1 5.163815068086e-1 4.479815647450e-1 7.583408188064e-1 4.491078596882e-1 5.020676122727e-1 1.768235153187e-1 4.995486544254e-1 4.761903211050e-2 3.355094891343e-2 3.275177347065e-3 3.135379854436e-2 4.648507592291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003084310755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845165397798e-1 5.148181729563e-1 4.549807004478e-1 7.521322356309e-1 4.470251279949e-1 4.989115130520e-1 1.792613470401e-1 5.032386343400e-1 4.810946499087e-2 3.301773513994e-2 3.705829014182e-3 3.680309100582e-2 4.656391936192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022001180353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032585534319e-1 5.034835331679e-1 4.918327101859e-1 7.534453610580e-1 4.541154360544e-1 4.547165894456e-1 1.922425752651e-1 5.083485790526e-1 4.486467009867e-2 2.434137509338e-2 8.813666333927e-3 3.517009399042e-2 4.736803717559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995049902745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821903859224e-1 5.162323025551e-1 4.516290657332e-1 7.543870077424e-1 4.464895623179e-1 5.018394211619e-1 1.795426509202e-1 4.984120622154e-1 4.814691544335e-2 3.474172353700e-2 3.324177806042e-3 3.197547900906e-2 4.613914838091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995253806474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839671042861e-1 5.164334581156e-1 4.501926122567e-1 7.641312216199e-1 4.526276296632e-1 4.971562040432e-1 1.695547234809e-1 4.998885913930e-1 4.664780343714e-2 3.268441083296e-2 2.108857416072e-3 3.238947953610e-2 4.747171039308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993208501921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798717934380e-1 5.182491967672e-1 4.517475882291e-1 7.533535505914e-1 4.498204316770e-1 4.941896700216e-1 1.804483800850e-1 5.018785170467e-1 4.723615717863e-2 3.213531908459e-2 3.946994922447e-3 3.373500802201e-2 4.659589485781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995962645059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799929261136e-1 5.167849495638e-1 4.664038929975e-1 7.457950163957e-1 4.464560962560e-1 4.858466529826e-1 1.918339248996e-1 4.966064232776e-1 4.772370959903e-2 3.377262359811e-2 6.178451633678e-3 3.335480456362e-2 4.521317317823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011927238966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938614241379e-1 5.089955868800e-1 4.797299779018e-1 7.529478510370e-1 4.508919441159e-1 4.621461385866e-1 1.908775759881e-1 5.119888043149e-1 4.502229752888e-2 2.570074288009e-2 7.848846908170e-3 3.406240433393e-2 4.785364435300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995725797883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824757369379e-1 5.165604281109e-1 4.469588401342e-1 7.517211473655e-1 4.540853938253e-1 5.041967597805e-1 1.800389885360e-1 4.951712269352e-1 4.769367787178e-2 3.433349710434e-2 3.742308635567e-3 3.291302698991e-2 4.583476565634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997433913444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809052633201e-1 5.173184735461e-1 4.473527690256e-1 7.680187373686e-1 4.508615448912e-1 5.033997115898e-1 1.701853824202e-1 4.972450573319e-1 4.838695067801e-2 3.366474301641e-2 2.022132488186e-3 3.178976538431e-2 4.628338238384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001546996090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766827052697e-1 5.194026478463e-1 4.559794441993e-1 7.550851063732e-1 4.498486744380e-1 4.905241322183e-1 1.839638717352e-1 5.028527794272e-1 4.598808299357e-2 3.528783349260e-2 4.038517365618e-3 3.407842496954e-2 4.781477576145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003449519628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843474192373e-1 5.147666729005e-1 4.522240397928e-1 7.576678529027e-1 4.548959282539e-1 4.929244042291e-1 1.787550781610e-1 5.011069478600e-1 4.624772691701e-2 3.300111155948e-2 3.744373470185e-3 3.625829989498e-2 4.750966444867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995083767713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769913950913e-1 5.190043013788e-1 4.442238424755e-1 7.497087560553e-1 4.395772919819e-1 5.084900630825e-1 1.823125993285e-1 5.071444761486e-1 4.833211734518e-2 3.430985586137e-2 2.973305196197e-3 3.537226721665e-2 4.664349655102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017402953152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967286037830e-1 5.078041856821e-1 4.395171897460e-1 7.612281058996e-1 4.726376882547e-1 5.128665824665e-1 1.852571785736e-1 4.790574762983e-1 4.832705531165e-2 3.440817521215e-2 5.482225293071e-3 2.692307466222e-2 4.716541196958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985465294987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900585152762e-1 5.868722471328e-1 3.870796424322e-1 5.846564899019e-1 3.905337741089e-1 5.491047987365e-1 2.944883805620e-1 5.193945770281e-1 5.182088083282e-2 6.000130485171e-2 6.093781313659e-2 5.675607355467e-2 5.376079743298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018110585925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940527530142e-1 5.087789128686e-1 4.873718222911e-1 7.451908280533e-1 4.495328972105e-1 4.588756828889e-1 1.978989238126e-1 5.120119133333e-1 4.509249945182e-2 2.442970123589e-2 8.610039232582e-3 3.860274619568e-2 4.766186633683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013486829796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902606150270e-1 5.132069261950e-1 4.701535531939e-1 7.651529228004e-1 4.339264069559e-1 4.759007942284e-1 1.724362666445e-1 5.269358707497e-1 4.697029610264e-2 2.606120040007e-2 4.033943137222e-3 3.879482866605e-2 4.965320569540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978401961380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941049177046e-1 5.861883775072e-1 3.802955436982e-1 5.796038250828e-1 3.955407764669e-1 5.492793016225e-1 2.924096320543e-1 5.209623936648e-1 5.018879702506e-2 6.077312157338e-2 6.407677493981e-2 5.173204802811e-2 5.324645201247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016008120025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963991775675e-1 5.072379440320e-1 4.452442476862e-1 7.565951122049e-1 4.795664244644e-1 5.064190298952e-1 1.911247308207e-1 4.730489341379e-1 4.664839640443e-2 3.385844796620e-2 6.997911382007e-3 2.598441975831e-2 4.688334370511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012272890010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923045388898e-1 5.092307073532e-1 4.628462870870e-1 7.602038803063e-1 4.593699783719e-1 4.956080406497e-1 1.874129033037e-1 4.839988973487e-1 4.827398590948e-2 3.085517027769e-2 7.630372766648e-3 2.883735578979e-2 4.570077195604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995575310296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778068971660e-1 5.191625898306e-1 4.410057619416e-1 7.516113969039e-1 4.535406819814e-1 5.031274136156e-1 1.782120503744e-1 5.058419526274e-1 4.595602522014e-2 3.309943628432e-2 2.934228769542e-3 3.414174596853e-2 4.913512961248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995353069086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807575842897e-1 5.171785905659e-1 4.409812078903e-1 7.546971438073e-1 4.607563449078e-1 5.020766100281e-1 1.783353560799e-1 4.975023144032e-1 4.556703751222e-2 3.325821967372e-2 3.889541559538e-3 3.225350456770e-2 4.809961380111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014849151556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996553446088e-1 5.074740801907e-1 4.608327011368e-1 7.514362519862e-1 4.607111888222e-1 5.096895675562e-1 1.844378337770e-1 4.779812926644e-1 4.989528352146e-2 3.537388641071e-2 5.460539422912e-3 2.717511131714e-2 4.472607014135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038200405633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.121008787040e-1 5.032680878360e-1 4.774381694466e-1 7.590280242087e-1 4.980413524536e-1 4.898975192536e-1 1.874431382738e-1 4.504129778637e-1 4.831039807959e-2 2.894268232572e-2 1.309490697832e-2 2.459247280227e-2 4.562979740689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974359748950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974820411686e-1 5.870971995751e-1 4.189034522978e-1 5.501568276991e-1 3.963907908786e-1 5.052489967364e-1 2.882838949617e-1 5.551992607042e-1 4.975298277232e-2 4.284111177546e-2 7.129793598720e-2 6.394131517120e-2 4.776393922185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996814951689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976905997085e-1 5.829085953222e-1 3.754260582711e-1 6.081130748192e-1 4.072076839513e-1 5.117222416557e-1 2.880414184926e-1 5.404757218600e-1 6.105844246473e-2 6.620535026083e-2 5.031179415387e-2 5.768408834466e-2 4.996988238471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023905939776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014271344022e-1 5.058386833551e-1 4.601139136353e-1 7.595813878865e-1 4.549497492646e-1 5.069051937890e-1 1.782459556750e-1 4.917958378415e-1 4.965502618374e-2 3.466746837741e-2 3.342021867270e-3 3.001201006099e-2 4.737155743702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991326383502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.007407660578e-1 5.800424230352e-1 4.074149860622e-1 5.960777883102e-1 3.776831742551e-1 5.326342051600e-1 2.959529838894e-1 5.215537988655e-1 5.274497302822e-2 5.498164936364e-2 5.768909955010e-2 6.005047661430e-2 5.376005931051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978943429667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901991461032e-1 5.872913349867e-1 3.834014240039e-1 5.536999020330e-1 4.247289911142e-1 5.429474638310e-1 3.059777782055e-1 5.065195592191e-1 4.664625572581e-2 6.466726079987e-2 6.848174194081e-2 5.073602063854e-2 5.364655106507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020196587473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010317917975e-1 5.049558581851e-1 4.628874984352e-1 7.689269701328e-1 4.533373972694e-1 4.791388345848e-1 1.779946682802e-1 5.092663314308e-1 4.636944052134e-2 2.707998002593e-2 5.029094626068e-3 3.515128121082e-2 4.902744097351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994823084437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796944904645e-1 5.169172894926e-1 4.579861155459e-1 7.531255939353e-1 4.424706521187e-1 4.935627989673e-1 1.809217494303e-1 5.054871745402e-1 4.747057782637e-2 3.054468041486e-2 3.755623978762e-3 3.643895514989e-2 4.644738257200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977587522579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896635056624e-1 5.892068777927e-1 3.891469240876e-1 5.562361120191e-1 4.197264631347e-1 5.461917029233e-1 2.939638550020e-1 5.156638624206e-1 4.689534229048e-2 6.020137265514e-2 6.887742454600e-2 4.930671851623e-2 5.250736152919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000179720733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024698291804e-1 5.787036687010e-1 3.991923232811e-1 6.024823555755e-1 3.958269983712e-1 5.327148472874e-1 2.930890673285e-1 5.127592648912e-1 5.210029607736e-2 5.890578803307e-2 5.646884335335e-2 5.945802995535e-2 5.600840869715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018842603784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026213876155e-1 5.033614624957e-1 4.914075862573e-1 7.558883604096e-1 4.506486114667e-1 4.521163607226e-1 1.895993671912e-1 5.128337556930e-1 4.530345694297e-2 2.482740073170e-2 7.392275370029e-3 3.524452030650e-2 4.759805858141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995316279244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.858046794375e-1 5.152222083887e-1 4.529386543956e-1 7.530779831922e-1 4.492930728584e-1 4.940473519187e-1 1.789032264616e-1 5.034178112044e-1 4.666701456549e-2 3.163147597643e-2 3.845832467686e-3 3.353884973781e-2 4.692811863906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973591212874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847997959533e-1 5.926505281360e-1 4.019064303680e-1 5.567421518360e-1 3.933710311800e-1 5.406335850994e-1 2.977426880339e-1 5.273565347722e-1 4.829915983175e-2 5.734025733855e-2 6.829922463869e-2 5.338208453606e-2 5.106774114963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.028070122747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019886886295e-1 5.083518894388e-1 4.351250113764e-1 7.724452763550e-1 5.072153760839e-1 5.189165593096e-1 1.736301704393e-1 4.504843940270e-1 4.887187591777e-2 3.209009892261e-2 9.439227673734e-3 2.319200128061e-2 4.631955329226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994947247695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778463303832e-1 5.179863319917e-1 4.556071640094e-1 7.451284504857e-1 4.393966227580e-1 5.066251007418e-1 1.863121756534e-1 4.993758097604e-1 4.985865145112e-2 3.598357400742e-2 3.053742868859e-3 3.242618065092e-2 4.534711293311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990372273520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772067104973e-1 5.190988296325e-1 4.482906119035e-1 7.510011241278e-1 4.435105175268e-1 5.037931130855e-1 1.784802109534e-1 5.054368663927e-1 4.759900696537e-2 3.313552813077e-2 3.148098841029e-3 3.321549674727e-2 4.645615871607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034646985799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191684202965e-1 4.965482399408e-1 4.782005559305e-1 7.455790443294e-1 4.843387356680e-1 4.834159793346e-1 2.041940408953e-1 4.638840444503e-1 4.775676086966e-2 2.576257289518e-2 1.378847646587e-2 2.768616404019e-2 4.432395068265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983449191073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.831041400430e-1 5.885875060455e-1 3.879017713397e-1 5.874133821357e-1 3.936869363144e-1 5.382312047622e-1 3.013169241043e-1 5.149569644220e-1 5.078654854255e-2 6.276901860525e-2 5.780448375330e-2 5.929972930681e-2 5.759058169848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021892400516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040580560650e-1 5.036822009483e-1 4.716663326407e-1 7.620418985894e-1 4.579062697093e-1 4.704322181669e-1 1.835504632708e-1 5.063704331658e-1 4.587402488236e-2 2.681729556841e-2 5.659697171698e-3 3.510904383959e-2 4.872446649800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016575212929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988220315120e-1 5.053595569818e-1 4.679187944203e-1 7.518114317739e-1 4.488072321494e-1 4.913731485454e-1 1.954084932644e-1 4.950383169079e-1 4.785084683263e-2 3.035260983086e-2 6.758975688394e-3 3.142159191993e-2 4.565218310189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011394289214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921951468381e-1 5.092385820416e-1 4.608804359716e-1 7.509541694934e-1 4.475805866865e-1 4.933759233294e-1 1.979284409007e-1 4.956618038836e-1 4.793825172775e-2 3.032774499727e-2 7.833225177864e-3 3.141461038945e-2 4.606536777666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993273176560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991469709083e-1 5.791420680513e-1 4.063649091040e-1 5.827360865112e-1 3.993928607973e-1 4.708981864079e-1 3.022338073769e-1 5.655353191666e-1 5.307294474717e-2 4.843601035554e-2 6.790202465450e-2 6.683848768201e-2 5.157350079704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996608982010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.068589969961e-1 5.756276354058e-1 3.976100114117e-1 6.051969983797e-1 4.093949527643e-1 4.706365508549e-1 2.944866698263e-1 5.521442404017e-1 5.614699058183e-2 5.449160719440e-2 5.998943308042e-2 6.290486752680e-2 5.112002758550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008259285704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936029039433e-1 5.088346949038e-1 4.589769959390e-1 7.519120693933e-1 4.457256171674e-1 4.964906703228e-1 1.950210289640e-1 4.937521471400e-1 4.840431306249e-2 3.226550190252e-2 6.422870031396e-3 3.111063298520e-2 4.573983994834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013769167540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.892236190258e-1 5.130655383028e-1 4.678266072852e-1 7.551171923807e-1 4.445690511195e-1 4.783806264949e-1 1.841037663466e-1 5.194498029821e-1 4.595380274713e-2 2.601724065547e-2 5.446950803500e-3 3.568149648801e-2 4.893347290815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998580024416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773439295762e-1 5.195242389166e-1 4.325244867093e-1 7.563963821257e-1 4.501266678654e-1 5.107933110538e-1 1.795944337002e-1 5.048467994209e-1 4.716976563208e-2 3.402118111865e-2 2.980850071719e-3 3.484708457986e-2 4.841089364556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995726867744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762715033294e-1 5.201777978026e-1 4.476482368154e-1 7.530704558339e-1 4.446466147659e-1 4.990684551390e-1 1.806680216654e-1 5.071073624276e-1 4.664640840794e-2 3.374973662307e-2 3.499855928884e-3 3.472265604442e-2 4.844976296019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017023785080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981165065561e-1 5.064693461025e-1 4.658578313737e-1 7.629875799000e-1 4.471289314361e-1 4.792574098194e-1 1.815699126790e-1 5.142304101350e-1 4.597282074263e-2 2.670628841897e-2 5.222949354501e-3 3.482266737301e-2 4.868113118941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994263591962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781741685530e-1 5.194337994460e-1 4.470343617464e-1 7.539096217233e-1 4.441079209767e-1 5.062095336118e-1 1.768190060183e-1 5.039378416640e-1 4.816487972113e-2 3.397217277609e-2 2.452874086624e-3 3.324796584633e-2 4.679944579227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993732785043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756419175307e-1 5.198081366551e-1 4.456636019107e-1 7.508329880047e-1 4.387427985708e-1 5.042776214661e-1 1.808318826876e-1 5.127811805757e-1 4.759377442134e-2 3.340115175352e-2 2.816873848541e-3 3.385390174322e-2 4.748695587535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997814107978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790310358147e-1 5.174967434415e-1 4.493938729445e-1 7.619849922843e-1 4.450148816902e-1 5.008254396739e-1 1.749575986058e-1 5.047753168228e-1 4.693431394204e-2 3.311638317766e-2 2.391656838370e-3 3.457577257596e-2 4.731610016613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997801671585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806948376487e-1 5.173805339028e-1 4.450200815946e-1 7.616878284429e-1 4.436146021721e-1 5.066476258063e-1 1.713192816999e-1 5.077793037460e-1 4.687843570454e-2 3.281090666525e-2 1.685970622874e-3 3.434970068857e-2 4.793256289009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020969532468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985244259462e-1 5.058718285774e-1 4.672481727399e-1 7.604590929817e-1 4.586743431582e-1 5.017166973769e-1 1.825800643858e-1 4.816362234196e-1 4.968285200057e-2 3.493906727660e-2 5.648756596345e-3 2.851115450963e-2 4.547685349934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993272060652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779671596543e-1 5.179791106988e-1 4.353672306567e-1 7.527229217546e-1 4.565524722210e-1 5.124185152032e-1 1.810388753896e-1 4.948449151963e-1 4.715681486749e-2 3.596821129249e-2 3.269418171342e-3 3.095020754328e-2 4.703620800264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017827905937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000787103203e-1 5.052635665578e-1 4.547772684286e-1 7.495322492464e-1 4.832393531539e-1 5.061117890475e-1 1.922749202884e-1 4.654987392348e-1 4.747102643013e-2 3.308043751626e-2 7.488516047349e-3 2.732470614909e-2 4.568662351606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997779775326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022370358420e-1 5.793106361935e-1 3.889607784594e-1 6.110931384417e-1 3.963983060614e-1 5.084942947784e-1 2.915354229117e-1 5.383455732210e-1 6.080451324115e-2 6.520853589293e-2 5.184059459885e-2 5.338717972272e-2 5.016376596105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014843368105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946472120325e-1 5.100128784695e-1 4.631369831220e-1 7.481821800291e-1 4.654250796722e-1 5.013908582769e-1 1.890613125358e-1 4.808755228256e-1 4.791791361056e-2 3.381980969221e-2 6.969662870682e-3 2.707020709531e-2 4.633374787226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984117651106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929198906151e-1 5.843169017176e-1 4.086582795498e-1 5.748377570021e-1 3.977222510063e-1 5.038291072786e-1 2.931762754138e-1 5.487049031136e-1 5.412935720906e-2 5.304958529271e-2 6.326821861693e-2 6.247320172998e-2 4.703192256088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996113047141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048433278904e-1 5.782887719979e-1 4.124509892663e-1 5.925693617019e-1 3.963053027862e-1 5.034696475096e-1 2.917021905552e-1 5.379729922950e-1 5.610249518123e-2 5.747578292156e-2 6.019403749504e-2 5.698337467882e-2 4.775477286174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017890539188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009102105430e-1 5.040484071763e-1 4.610435690775e-1 7.490766091971e-1 4.865283487842e-1 4.988099814681e-1 1.949518726938e-1 4.621927275243e-1 4.696509106842e-2 3.194044539726e-2 8.700339066065e-3 2.743819784437e-2 4.528473934801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994238293758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837371259933e-1 5.161577378937e-1 4.516122287141e-1 7.581082812167e-1 4.457027042376e-1 4.996676263968e-1 1.739932862344e-1 5.048735800729e-1 4.712072574956e-2 3.122148989718e-2 2.805674009238e-3 3.221823032318e-2 4.701960301889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993287056453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798036346897e-1 5.176701997283e-1 4.381448216734e-1 7.526000244385e-1 4.519078555482e-1 5.065675447966e-1 1.808793342391e-1 5.022224299026e-1 4.609957801331e-2 3.297960950672e-2 3.362883149520e-3 3.264400577665e-2 4.840513499082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994794773342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810972933448e-1 5.178575438850e-1 4.421458930037e-1 7.522170424934e-1 4.550863853364e-1 5.033233125263e-1 1.782079979212e-1 5.010863129570e-1 4.575629185282e-2 3.325728089066e-2 3.392508003669e-3 3.264844849799e-2 4.871846262906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994408695944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803819217797e-1 5.175423068678e-1 4.498592088648e-1 7.558413631623e-1 4.444409581467e-1 5.049599127459e-1 1.763190043434e-1 5.009936610692e-1 4.803635273323e-2 3.358461900071e-2 2.704082219274e-3 3.320403032971e-2 4.654127468067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994174685146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845966596807e-1 5.155620152885e-1 4.509498272240e-1 7.612448911496e-1 4.461462860295e-1 4.965048900182e-1 1.720607962453e-1 5.060920412640e-1 4.646432835770e-2 3.194464887132e-2 2.390942735573e-3 3.258632552554e-2 4.763103275631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995520614642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820820750985e-1 5.168412611896e-1 4.461038703681e-1 7.609372930193e-1 4.493459528103e-1 5.056771951700e-1 1.717283649490e-1 5.020025410326e-1 4.749072793087e-2 3.230192736409e-2 1.815504952718e-3 3.206192739224e-2 4.713197336505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994700519755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806152410652e-1 5.169127957525e-1 4.486098575630e-1 7.569678743991e-1 4.468577863976e-1 5.028767330670e-1 1.771163455852e-1 5.013753721445e-1 4.774469939140e-2 3.296793425758e-2 2.434340650740e-3 3.361158624518e-2 4.660995323596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018802002801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993373315219e-1 5.072697809716e-1 4.792780851187e-1 7.580226805434e-1 4.515284918633e-1 4.662885661228e-1 1.829582122757e-1 5.123606772850e-1 4.540884612405e-2 2.534247287588e-2 5.659757817968e-3 3.646146150166e-2 4.888563877871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996667828524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785730105813e-1 5.185172507393e-1 4.449114460796e-1 7.543686393173e-1 4.478340754666e-1 5.064918510422e-1 1.786193682280e-1 5.027436341704e-1 4.816594618112e-2 3.355744747167e-2 2.703316374778e-3 3.366801197966e-2 4.651383089191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995588738687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810738414604e-1 5.169436281525e-1 4.490861325222e-1 7.581360447951e-1 4.428050928787e-1 5.035902620427e-1 1.760002235927e-1 5.039416150637e-1 4.814013689767e-2 3.384686435399e-2 2.432685624883e-3 3.303779711728e-2 4.655441418497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019549882423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989932521071e-1 5.070104427542e-1 4.516042588170e-1 7.596733335352e-1 4.821320075607e-1 5.016370427763e-1 1.834946628227e-1 4.735676647484e-1 4.738504146118e-2 3.366711318868e-2 5.899795163804e-3 2.762837113483e-2 4.685689635259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993642889017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980652377754e-1 5.836189856742e-1 3.907938329709e-1 5.873853600517e-1 4.088440082466e-1 5.383903349645e-1 2.915960110681e-1 5.115013297718e-1 4.935416832261e-2 6.276570438461e-2 5.996623335789e-2 5.639958856720e-2 5.496209386127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996547416168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.751568942902e-1 5.198682567006e-1 4.497934954991e-1 7.556477900250e-1 4.426922531070e-1 4.992136937175e-1 1.814297494724e-1 5.064009876015e-1 4.754050758350e-2 3.380994260366e-2 2.613315979360e-3 3.525038500650e-2 4.713014458125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008658866284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876748673072e-1 5.143619715962e-1 4.703448797400e-1 7.563965810383e-1 4.417900487068e-1 4.712407018552e-1 1.825546977113e-1 5.225253214488e-1 4.591923057083e-2 2.550174806047e-2 5.629036370538e-3 3.547303329092e-2 4.924674858710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974132295642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943157029077e-1 5.874455319105e-1 3.958938625211e-1 5.797818005050e-1 3.851093208898e-1 5.458991214338e-1 2.816247131447e-1 5.263167513641e-1 5.041361028469e-2 5.640624600210e-2 6.215602492824e-2 5.730562703961e-2 5.146398271084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036277302061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167956985106e-1 4.971664829646e-1 4.751579920877e-1 7.694091291471e-1 4.718398105998e-1 4.694889017769e-1 1.817767374245e-1 4.945916808111e-1 4.619609940575e-2 2.679791005369e-2 9.243052354969e-3 2.943859380690e-2 4.837521311726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021386648853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947903709136e-1 5.091679996863e-1 4.480431399325e-1 7.680254409647e-1 4.684977703394e-1 5.004148354709e-1 1.763056938368e-1 4.903728317885e-1 4.724096733821e-2 3.619260945215e-2 5.101464552694e-3 2.925882509970e-2 4.797469947811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006044503865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823225185890e-1 5.142929896515e-1 4.442476012089e-1 7.739595082931e-1 4.539020683312e-1 4.994915271305e-1 1.723578894962e-1 4.995421662088e-1 4.663204712260e-2 3.432307764654e-2 1.665516203818e-3 3.560048098385e-2 4.770711299949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000441578819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791674801255e-1 5.167111906814e-1 4.482542543187e-1 7.529817779064e-1 4.547818044546e-1 4.977673735135e-1 1.832930570286e-1 4.995195805770e-1 4.664301691651e-2 3.506315095782e-2 3.049187219625e-3 3.570974252403e-2 4.749996259568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992180127718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787013501464e-1 5.192741160695e-1 4.467360036366e-1 7.516746309668e-1 4.435832712920e-1 5.074983485465e-1 1.786073161746e-1 5.005089521215e-1 4.908360752766e-2 3.363934083244e-2 2.529346172553e-3 3.418108757171e-2 4.616275665972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984940325515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904098044401e-1 5.863201546891e-1 3.847189675481e-1 5.923535141471e-1 3.927828946226e-1 5.463524823381e-1 2.888230194907e-1 5.206534409829e-1 5.038616337249e-2 6.191923557174e-2 5.896752835640e-2 5.607708225037e-2 5.517603770578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979996944410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956491781809e-1 5.853270801086e-1 3.956470563787e-1 5.783112765425e-1 3.932413512078e-1 5.431545074007e-1 2.894415108486e-1 5.199771701408e-1 5.031890633945e-2 5.790012362219e-2 6.415579357526e-2 5.553803582995e-2 5.133495423458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014911377958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928422633030e-1 5.110566841952e-1 4.776131905687e-1 7.600210543744e-1 4.470710887830e-1 4.647321417962e-1 1.828391995437e-1 5.177401594313e-1 4.589119215950e-2 2.509157060556e-2 5.960439209261e-3 3.533118412416e-2 4.872120986386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996300548636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806251951238e-1 5.171793527963e-1 4.480890960561e-1 7.557724242409e-1 4.481905967257e-1 5.025847954279e-1 1.778672471986e-1 5.023081148612e-1 4.776851004986e-2 3.303898327416e-2 2.539658963515e-3 3.373501394060e-2 4.660155997766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997331271975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794394979832e-1 5.183713681480e-1 4.408342856299e-1 7.568885880743e-1 4.446623869250e-1 5.087076027998e-1 1.762255057127e-1 5.083881999974e-1 4.726237697032e-2 3.304815456629e-2 2.067669854448e-3 3.322749975621e-2 4.820813555766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010722065263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920302149370e-1 5.108135925713e-1 4.429764459128e-1 7.524837510360e-1 4.729831392724e-1 5.113561540702e-1 1.849949575832e-1 4.819290792808e-1 4.780409057462e-2 3.319426148053e-2 5.602171764687e-3 2.778317802640e-2 4.677102875250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995586744619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796098031330e-1 5.179674552512e-1 4.504768349348e-1 7.543988023311e-1 4.413670889822e-1 5.064880536327e-1 1.774068617118e-1 5.035111344997e-1 4.839971045208e-2 3.348944116956e-2 2.765092060745e-3 3.327602011873e-2 4.643044634088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993940545928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833031173253e-1 5.168155096103e-1 4.429068065094e-1 7.497974588747e-1 4.560961556798e-1 5.008497431739e-1 1.804992358378e-1 5.004760260923e-1 4.541132771880e-2 3.285153648756e-2 3.950297733103e-3 3.244739077937e-2 4.853594010581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977579238352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941644194491e-1 5.858983338496e-1 4.321566699808e-1 5.482373419576e-1 3.883972402768e-1 4.951046741475e-1 2.981013278662e-1 5.579209854777e-1 5.003848412573e-2 4.360038026503e-2 7.269202928229e-2 6.472078028616e-2 4.654657138783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018081236436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933622795025e-1 5.115178629359e-1 4.663377610685e-1 7.550325898013e-1 4.697618783728e-1 4.959873021918e-1 1.851427018197e-1 4.794496670666e-1 4.740362418785e-2 3.221945072428e-2 7.300100590818e-3 2.779911417715e-2 4.676690399692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998584492421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778477899811e-1 5.192477385408e-1 4.461211551697e-1 7.595797105487e-1 4.450640045916e-1 5.049164441553e-1 1.750876751565e-1 5.065444855945e-1 4.768961582935e-2 3.431068082133e-2 2.020579517481e-3 3.259648458795e-2 4.755812792686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002017629156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821386975840e-1 5.152003507609e-1 4.533544988528e-1 7.620426870886e-1 4.433481273438e-1 4.997719393606e-1 1.791320236189e-1 5.026590780476e-1 4.771737639507e-2 3.425085897675e-2 3.075993294127e-3 3.308262106291e-2 4.624337677003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995375334833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797885017058e-1 5.172032884278e-1 4.420259163389e-1 7.540642512410e-1 4.539023828021e-1 5.063952381372e-1 1.800736135439e-1 4.965718357489e-1 4.736108673041e-2 3.530582733097e-2 3.300352604449e-3 3.254518764272e-2 4.683785257905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019760131202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970156459676e-1 5.067124654625e-1 4.640055697616e-1 7.698469504260e-1 4.510643231098e-1 5.022513797942e-1 1.776661954011e-1 4.879909511363e-1 4.949757326483e-2 3.331723159305e-2 5.597560803519e-3 2.897636428323e-2 4.581792019812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002238854141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831102408756e-1 5.159378598512e-1 4.533555404622e-1 7.632356314257e-1 4.405461231842e-1 5.061062012687e-1 1.717892228321e-1 5.022085186774e-1 4.945061470885e-2 3.663373655276e-2 1.692764800537e-3 3.269375494286e-2 4.547864455925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997304231012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770320221802e-1 5.190483071309e-1 4.485891119125e-1 7.571927893539e-1 4.483336817721e-1 4.992404849611e-1 1.765463638106e-1 5.060862459864e-1 4.668757395223e-2 3.513582549091e-2 2.690797012155e-3 3.297514774582e-2 4.774587970334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015941757322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923581385721e-1 5.108696378280e-1 4.471138880744e-1 7.579980319147e-1 4.793803929704e-1 5.074582980493e-1 1.823647869815e-1 4.768114119990e-1 4.774662174249e-2 3.376754342175e-2 5.839129655600e-3 2.718426499491e-2 4.704961111809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998689802624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818839958866e-1 5.167917885769e-1 4.444778074848e-1 7.627433092756e-1 4.492733454190e-1 5.024007574902e-1 1.737068265169e-1 5.038832749421e-1 4.664833402727e-2 3.345510442354e-2 1.890690781911e-3 3.340413672923e-2 4.813043107025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998204629620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825679960113e-1 5.155895153517e-1 4.436030888401e-1 7.640866255768e-1 4.511657447441e-1 5.027585154408e-1 1.728650825223e-1 5.031741193078e-1 4.669661185949e-2 3.305731964387e-2 2.154811815509e-3 3.301699032387e-2 4.746820818201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998011581000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796651556467e-1 5.173852759058e-1 4.470445283511e-1 7.545195932063e-1 4.422361758381e-1 5.037279857264e-1 1.802764776268e-1 5.091874280238e-1 4.748488464496e-2 3.179533968253e-2 2.835070583613e-3 3.463470360033e-2 4.721896216400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987111277277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921751999424e-1 5.864656226821e-1 3.974960082137e-1 5.930276075441e-1 3.815355381337e-1 5.408585738154e-1 2.883481911831e-1 5.243690043707e-1 5.155476054195e-2 5.862439154321e-2 5.793740046643e-2 6.070934655508e-2 5.400963228530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972832237901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954697608365e-1 5.862086740637e-1 3.792346181867e-1 5.795935065125e-1 4.026779516712e-1 5.508820074405e-1 2.822144283208e-1 5.211645329465e-1 4.820590427984e-2 6.083346778313e-2 6.350321278110e-2 5.019857592799e-2 5.264559715021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015150892084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917379981383e-1 5.101431955641e-1 4.620028923792e-1 7.687741128719e-1 4.484087771737e-1 4.799323401472e-1 1.763238897041e-1 5.168454085498e-1 4.641613032075e-2 2.654956796009e-2 4.121798066235e-3 3.437950028174e-2 4.951528092646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995847049732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766183680594e-1 5.189694650989e-1 4.523707917179e-1 7.519748519212e-1 4.422793506238e-1 4.982176993804e-1 1.805746173659e-1 5.083100124909e-1 4.730606654812e-2 3.477057889613e-2 2.864612430358e-3 3.461441541614e-2 4.697621978250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021984049339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992086674365e-1 5.065959840006e-1 4.613318373682e-1 7.654339929410e-1 4.563792408935e-1 4.807525937301e-1 1.768694489166e-1 5.116905573657e-1 4.628142171677e-2 2.678358766617e-2 3.791689271776e-3 3.692801197783e-2 4.993701605383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015696192519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966590686521e-1 5.084923740074e-1 4.424256164228e-1 7.668250044088e-1 4.670503993252e-1 5.109317220705e-1 1.751302157061e-1 4.859562801669e-1 4.883561085070e-2 3.341673055679e-2 3.450114049339e-3 2.947787476156e-2 4.704518154035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998095150009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791955499523e-1 5.175600795120e-1 4.501042304068e-1 7.616699054704e-1 4.398762413734e-1 5.048634034909e-1 1.760336582495e-1 5.047825287694e-1 4.846613059623e-2 3.429074081697e-2 2.164633090514e-3 3.291341166974e-2 4.617463661101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998009955738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791675595681e-1 5.177341113790e-1 4.407538840125e-1 7.630069706697e-1 4.476793537042e-1 5.050425618288e-1 1.722950167266e-1 5.084458918336e-1 4.675655436427e-2 3.454861067712e-2 1.700222566529e-3 3.272359597575e-2 4.815562243186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984481635620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868433934604e-1 5.863245809193e-1 4.032286622853e-1 5.882033804675e-1 3.835526141195e-1 5.340792122991e-1 2.973886624126e-1 5.205950462793e-1 5.177614349985e-2 5.917478732279e-2 5.890338917497e-2 6.031314825017e-2 5.409861512915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013790470942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965868741559e-1 5.077287177845e-1 4.509300416587e-1 7.547347811658e-1 4.666241439498e-1 5.027623608411e-1 1.841115783216e-1 4.875340723164e-1 4.746132486631e-2 3.299318401724e-2 5.165722253862e-3 2.957929087218e-2 4.757837873820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992692987372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768151128713e-1 5.197775629890e-1 4.421079255749e-1 7.536969274929e-1 4.441945876640e-1 5.082866590447e-1 1.783987343427e-1 5.060920749642e-1 4.796417444373e-2 3.319448998959e-2 2.556298660880e-3 3.276567097293e-2 4.684276836129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992787557787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764105890983e-1 5.188018229515e-1 4.513380829019e-1 7.528206887097e-1 4.352859329516e-1 5.009433279522e-1 1.809743116324e-1 5.129237885228e-1 4.779326516549e-2 3.225137399282e-2 2.817779566563e-3 3.359336648924e-2 4.683322785216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017208091343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975772875111e-1 5.075383691627e-1 4.464717565658e-1 7.516853796008e-1 4.813303675591e-1 5.066369252419e-1 1.894698522467e-1 4.751794483505e-1 4.707382944622e-2 3.365096180401e-2 7.201970020353e-3 2.648508110795e-2 4.690686272589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977743822564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897648923363e-1 5.863627793741e-1 3.838812056680e-1 5.681201613234e-1 4.109820854511e-1 5.467722848668e-1 2.981634391356e-1 5.140488753222e-1 4.817153991852e-2 6.162294248543e-2 6.687362748122e-2 5.121887710697e-2 5.176111209423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015273223812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935725803874e-1 5.100169160075e-1 4.650383282999e-1 7.608306784372e-1 4.453666446893e-1 4.800348927446e-1 1.788098451530e-1 5.195009937916e-1 4.653076223914e-2 2.626305983977e-2 4.731610961374e-3 3.566726368117e-2 4.890964757982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997246387456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784887464182e-1 5.188241560838e-1 4.423284542546e-1 7.551856649947e-1 4.415509331721e-1 5.074944819563e-1 1.800613644612e-1 5.065998121670e-1 4.820180389841e-2 3.329126987731e-2 2.846161367469e-3 3.514878093603e-2 4.722475786851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994124207662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791344803877e-1 5.183178727548e-1 4.455771750745e-1 7.600201982548e-1 4.481782575743e-1 5.055793333450e-1 1.726879729099e-1 5.033681877674e-1 4.736117825926e-2 3.223959046822e-2 1.974087308793e-3 3.252379798595e-2 4.716207557134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999951155939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819830057262e-1 5.164589651355e-1 4.509995401799e-1 7.565884553073e-1 4.481400826289e-1 4.984906037218e-1 1.799810983683e-1 5.038239879642e-1 4.662549467149e-2 3.240550473306e-2 3.295161295118e-3 3.346783147375e-2 4.769142473290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999173306524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822132895139e-1 5.158413339033e-1 4.543168233234e-1 7.539922799037e-1 4.433895167709e-1 4.951385148981e-1 1.811613953180e-1 5.075839065168e-1 4.721032863623e-2 3.221311681046e-2 3.916087494620e-3 3.514200216877e-2 4.705471126560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018062845959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986851922643e-1 5.062486857139e-1 4.885036991838e-1 7.450331853505e-1 4.497414584552e-1 4.560144679903e-1 1.955114944666e-1 5.168872117057e-1 4.484926375739e-2 2.443541416295e-2 8.154714028789e-3 3.617598015630e-2 4.782207872387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992457439472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802821789710e-1 5.179563974531e-1 4.409649026715e-1 7.507404978590e-1 4.492227285203e-1 5.034766507512e-1 1.790147659767e-1 5.059676674621e-1 4.602027883313e-2 3.270702141516e-2 2.858551132660e-3 3.428342260112e-2 4.896237582481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995809353206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814838445624e-1 5.172389099348e-1 4.504059949523e-1 7.611971582903e-1 4.444291107108e-1 5.019671410798e-1 1.718518820135e-1 5.056075991949e-1 4.758997579037e-2 3.188918751106e-2 2.185776560669e-3 3.298093688077e-2 4.698183572469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997555630055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840470235103e-1 5.148164932741e-1 4.547254150791e-1 7.569905071849e-1 4.486664123343e-1 4.962913655034e-1 1.789385708167e-1 4.999889955500e-1 4.743220214870e-2 3.146755751313e-2 3.811081753234e-3 3.423250090051e-2 4.614750448685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997357281510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842768475678e-1 5.153935030950e-1 4.489626489568e-1 7.568899766993e-1 4.482330039722e-1 4.990654616841e-1 1.781572982531e-1 5.045697223763e-1 4.679871876524e-2 3.095427356196e-2 3.754867410813e-3 3.314988632638e-2 4.715107284112e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996200996740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211653377860e0 4.023389245183e-1 1.173686114884e0 1.139910647619e0 1.871760378422e0 1.419971527220e-1 7.628889720341e-2 -6.928477857417e-2 5.276292163834e-3 1.671926392844e-2 1.260898167472e-2 9.602581662848e-3 3.643162656217e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997626943485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.223362827534e0 3.955920633847e-1 1.697512582583e0 1.131008476797e0 1.359595582201e0 -1.658295997212e-2 7.287210214785e-2 8.709378419585e-2 4.023274300935e-3 1.113025772251e-2 1.252389578677e-2 1.465333709387e-2 4.841719709638e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981768041701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198696941465e0 4.099410365077e-1 1.697273174644e0 1.128248881443e0 1.339583653615e0 -1.200639035360e-2 7.587017437654e-2 9.647593362642e-2 3.882510266917e-3 1.140073650227e-2 1.282107929273e-2 1.502973982996e-2 4.550570484026e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991060973828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204525987317e0 4.062656164718e-1 1.161828756039e0 1.142591767086e0 1.872251527304e0 1.460966288178e-1 7.707654649691e-2 -6.758698568459e-2 5.090620250054e-3 1.727593864112e-2 1.245646895334e-2 9.786722966230e-3 3.401379169298e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995338515931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226112541605e0 3.946077413139e-1 1.695252447231e0 1.136792048410e0 1.347077545915e0 -1.471430134992e-2 7.513819204312e-2 8.805210631494e-2 3.995271602579e-3 1.108233447884e-2 1.250902767192e-2 1.468694320811e-2 4.746617487777e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989737090701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209726102443e0 4.031304926190e-1 1.691901282421e0 1.129379509111e0 1.350289408345e0 -1.181376222634e-2 7.548314578439e-2 9.380816596445e-2 4.178990959694e-3 1.122440076128e-2 1.284458481167e-2 1.476787984674e-2 4.816889859698e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997731145937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231461752064e0 3.921277363040e-1 1.171663893977e0 1.144610650098e0 1.867339122262e0 1.385235687895e-1 7.298347193920e-2 -6.777799922917e-2 5.078347257394e-3 1.613796723961e-2 1.271040019370e-2 9.022986779173e-3 3.849248262279e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990567331675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213609462206e0 4.032583969343e-1 1.661221197987e0 1.124620501244e0 1.387776129530e0 -4.812924400335e-3 7.715403363413e-2 7.976740066996e-2 3.782877159590e-3 1.145720266203e-2 1.250236621348e-2 1.543480732422e-2 4.795880511016e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948939026962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155864001580e0 4.332666771693e-1 1.116759884863e0 1.114328123653e0 1.839462584490e0 1.930324550505e-1 8.822459197630e-2 -4.394193196442e-2 5.393953581322e-3 1.745123468735e-2 1.527637584396e-2 9.565457154217e-3 4.255618877485e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985118829526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205425140463e0 4.071858610254e-1 1.668649598221e0 1.128841153061e0 1.364259614649e0 -5.039693244029e-3 7.862304592059e-2 8.873353912681e-2 4.028234578132e-3 1.140166625207e-2 1.252118054257e-2 1.551660592670e-2 4.972883003718e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984345405365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209998449052e0 4.047372499115e-1 1.678493344941e0 1.120538956738e0 1.372561965101e0 -8.419964672410e-3 7.577205144933e-2 8.338761655084e-2 3.815753488820e-3 1.137172909602e-2 1.251247083794e-2 1.504423754696e-2 4.531545324885e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981193845540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199881604178e0 4.092797423132e-1 1.707930053166e0 1.115721541533e0 1.331684518187e0 -1.247452537881e-2 7.827705175082e-2 1.023807584855e-1 4.143095290887e-3 1.123815836346e-2 1.315595775152e-2 1.507631030643e-2 4.899579593531e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971225046180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189336334914e0 4.162714109475e-1 1.676509033181e0 1.117386105372e0 1.346712558619e0 -4.339065118224e-3 7.941227585013e-2 1.014944897453e-1 4.038017615755e-3 1.157892490876e-2 1.300762128493e-2 1.517021164805e-2 4.647127211270e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963220794816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172522790616e0 4.247034237054e-1 1.673690793075e0 1.113919513932e0 1.335757121536e0 1.441317071615e-3 8.150074300620e-2 1.103240268559e-1 4.067321478305e-3 1.157413363360e-2 1.375420008893e-2 1.519721446786e-2 4.768195349295e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.005069851829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238902963249e0 3.877799675854e-1 1.693529260853e0 1.150144623760e0 1.359890420467e0 -1.814773778489e-2 6.952200160354e-2 7.738353069864e-2 3.889219777758e-3 1.094198795952e-2 1.210124743309e-2 1.435464516307e-2 4.777721063873e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978995480929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200858198451e0 4.086006102499e-1 1.154422613760e0 1.127181689360e0 1.853103537849e0 1.602110517126e-1 8.028537539814e-2 -5.482723797795e-2 5.320696639455e-3 1.685999027102e-2 1.363394067063e-2 9.206332295156e-3 4.138682250017e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985410386237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210844614799e0 4.032370569047e-1 1.172031670470e0 1.129838512066e0 1.854744303475e0 1.519635804482e-1 7.576100774031e-2 -6.111817557625e-2 5.250860719438e-3 1.643539676990e-2 1.323875263715e-2 9.213921688655e-3 3.968884093889e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964201573220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173875028244e0 4.235503969885e-1 1.667837690816e0 1.127826637477e0 1.327415542863e0 3.180901550983e-3 8.032787793298e-2 1.106370808178e-1 4.272438854768e-3 1.159578016580e-2 1.369820835745e-2 1.512857638856e-2 4.855412763579e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.068294179537e-2" y3="-1.158334682787e-2" z3="2.580805281485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190585404126e0" y3="6.966353313848e-1" z3="-1.033093453715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152667639057e0" y3="2.143365726939e0" z3="-3.561809687560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.383090772387e-2" y3="2.892462502229e0" z3="4.642378395764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516762695104e0" y3="-1.514111343464e-3" z3="6.360031461746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270107426384e0" y3="6.817250971438e-1" z3="-2.345420398681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277876420178e0" y3="2.195710613054e0" z3="-1.633808222149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518228428174e0" y3="2.870907912075e0" z3="1.456144410814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952588679747e0" y3="1.807592781815e-2" z3="3.251536665744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711847723157e0" y3="7.221224358670e-1" z3="-2.089459889926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689134884053e0" y3="2.145511524919e0" z3="-2.774018238669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909145442083e0" y3="2.894420757505e0" z3="-2.334647285921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379354957128e0" y3="-1.493748282386e-2" z3="-4.861750905813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182835976733e0" y3="6.888241266401e-1" z3="-1.273962869752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214557931768e0" y3="2.141797474083e0" z3="-3.611086792661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402275997956e0" y3="2.872958566831e0" z3="4.219974091110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881590569485e0" y3="-1.670901474495e-2" z3="1.086978573895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650019885131e0" y3="6.866774692614e-1" z3="-2.259582078994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661259577027e0" y3="2.188230769691e0" z3="-7.773382633945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865255883867e0" y3="2.853384792937e0" z3="3.808989937081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230242313665e1" y3="-1.075496264499e-2" z3="2.273699444663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106601104869e1" y3="7.006296213726e-1" z3="2.320661588756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106616092253e1" y3="2.139254114931e0" z3="3.678464503257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227611927243e1" y3="2.862303852371e0" z3="4.007187368031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471827400859e1" y3="1.675091244397e-2" z3="-4.319803180080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351618919314e1" y3="6.937092586158e-1" z3="1.122601942311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346989002974e1" y3="2.149786284391e0" z3="-5.339873638712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474013597131e1" y3="2.904415399857e0" z3="-1.453625001488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724195138221e1" y3="-2.846624400952e-2" z3="-3.543485027631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593478263108e1" y3="7.387995661721e-1" z3="-4.130932682517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599208378553e1" y3="2.170005054964e0" z3="-1.601341132425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719217403279e1" y3="2.837915354683e0" z3="-8.722610197267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969309812314e1" y3="2.583200058265e-2" z3="-6.110608532452e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846625200815e1" y3="7.400674640138e-1" z3="-1.614821736079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842546264110e1" y3="2.118348141819e0" z3="-1.709577376814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966052930433e1" y3="2.881697153418e0" z3="-3.028438367282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485672803594e-2" y3="4.243975872305e0" z3="3.278132861684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235210542658e0" y3="4.956607925882e0" z3="3.510814263834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231340300182e0" y3="6.382581430495e0" z3="5.188694946652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.912768672028e-4" y3="7.092272965191e0" z3="5.680977303624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497490138729e0" y3="4.272825350573e0" z3="3.733867605577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255889650075e0" y3="4.975676022966e0" z3="4.725687858123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244214647313e0" y3="6.374469911359e0" z3="5.501283700050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477725982232e0" y3="7.109736342590e0" z3="4.216141537245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936501395366e0" y3="4.286126262686e0" z3="1.826254864796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722780383518e0" y3="4.977007790532e0" z3="3.833218288642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731536071763e0" y3="6.400476738359e0" z3="3.507129713415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925907475560e0" y3="7.069135842615e0" z3="8.883211802988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388554590825e0" y3="4.237941352810e0" z3="2.564965289929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152315135734e0" y3="4.960581415210e0" z3="2.341265149726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164090652783e0" y3="6.381461086789e0" z3="1.708540753788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389961657683e0" y3="7.049256731742e0" z3="8.583047963988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844479288524e0" y3="4.254891810397e0" z3="5.531243296869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613126231772e0" y3="4.954192983306e0" z3="4.419965472910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609279104301e0" y3="6.360689672193e0" z3="3.175714563028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849139054871e0" y3="7.052248819072e0" z3="2.872785198135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229625310975e1" y3="4.257176064547e0" z3="5.383060371961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107250706375e1" y3="4.970803278676e0" z3="6.318520515714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105636705789e1" y3="6.392190327505e0" z3="5.057692715237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230411074465e1" y3="7.118444729709e0" z3="4.197087501019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475462284287e1" y3="4.306736144433e0" z3="2.467155914542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354472922352e1" y3="4.985440475244e0" z3="4.643159568045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354231484633e1" y3="6.398717759622e0" z3="4.978247332166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477169389036e1" y3="7.099312757666e0" z3="3.739297152129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722001562152e1" y3="4.269931365577e0" z3="5.421995873175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598571738895e1" y3="4.989126056409e0" z3="1.927565141388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597700482169e1" y3="6.388509138920e0" z3="2.517131860832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684201689e1" y3="7.129994006458e0" z3="-5.445226016091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967846213878e1" y3="4.274518817539e0" z3="1.283876294373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843634201610e1" y3="4.938858055154e0" z3="1.402418955877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848454802490e1" y3="6.385401778258e0" z3="-1.540274533658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968822373463e1" y3="7.107550865263e0" z3="3.625175860369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.613660231433e-2" y3="8.491853288594e0" z3="4.142660132215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224587604415e0" y3="9.223183707327e0" z3="3.832507520319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227020979717e0" y3="1.065683844994e1" z3="2.550774911814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.095529445458e-2" y3="1.137938424136e1" z3="5.025217009407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454674382092e0" y3="8.473575475431e0" z3="2.147033687219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201132255126e0" y3="9.165344682691e0" z3="2.183584506047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217881890769e0" y3="1.063794441092e1" z3="-2.073913138367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489348451193e0" y3="1.135720078486e1" z3="-1.637099763215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897541126488e0" y3="8.457463218619e0" z3="-3.611204952902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630457381405e0" y3="9.203316137567e0" z3="-2.455817495174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686362332677e0" y3="1.065299684585e1" z3="-2.808194669417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914156785952e0" y3="1.133604186530e1" z3="1.169130694798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416530517920e0" y3="8.472239038873e0" z3="-2.408837405702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157207184938e0" y3="9.233049124532e0" z3="-4.052227913714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152505896252e0" y3="1.064675036598e1" z3="-8.346066875849e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362162355167e0" y3="1.131634126249e1" z3="1.652792603706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838379882580e0" y3="8.451924178416e0" z3="-1.402694123461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621510213677e0" y3="9.221324336481e0" z3="4.306810999045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612959255900e0" y3="1.059343717907e1" z3="1.181763414254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857380964570e0" y3="1.131252234247e1" z3="1.489224248027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232407560529e1" y3="8.453243393706e0" z3="6.026369697025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111211505360e1" y3="9.192948483521e0" z3="-2.807555759388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108268315449e1" y3="1.064386638626e1" z3="-3.217460198794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228627455712e1" y3="1.134686386586e1" z3="3.833732996417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479619973976e1" y3="8.496550357841e0" z3="1.118929412336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355927383428e1" y3="9.123346178005e0" z3="-2.428307769918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353893770540e1" y3="1.068922294538e1" z3="-2.982635305378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477607777806e1" y3="1.138184369729e1" z3="-2.390221239578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563488327e1" y3="8.561329889250e0" z3="1.940908811822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598679190699e1" y3="9.239752541724e0" z3="9.120269633740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598981654202e1" y3="1.066718237968e1" z3="1.202985415245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722603426520e1" y3="1.134194100623e1" z3="1.134368630201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966312086878e1" y3="8.514606656250e0" z3="3.847890733341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842782468539e1" y3="9.233574534528e0" z3="3.045781482662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842919648998e1" y3="1.065835640036e1" z3="2.916655814355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967321613159e1" y3="1.136633686552e1" z3="2.844100739333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.620492896658e-3" y3="1.275894534232e1" z3="-3.697752088727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204401605470e0" y3="1.350196958445e1" z3="1.189548199352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226039978944e0" y3="1.490995756658e1" z3="4.704803081158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.697739109736e-2" y3="1.564441604433e1" z3="-3.283472602629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492719797379e0" y3="1.275284595769e1" z3="5.011584022384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258880865063e0" y3="1.344930723590e1" z3="-3.020495665071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279648749019e0" y3="1.492723047830e1" z3="-3.599182445724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488983715091e0" y3="1.562740502737e1" z3="8.306165250827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911366698837e0" y3="1.274826390725e1" z3="2.931764106490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689089102895e0" y3="1.346403637258e1" z3="2.145783720611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681534712527e0" y3="1.490206641594e1" z3="2.478872293584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912683780876e0" y3="1.560090065803e1" z3="3.545885711875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372380908415e0" y3="1.273783113587e1" z3="3.325084698407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147068261567e0" y3="1.345348403272e1" z3="3.780408348795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151846063209e0" y3="1.487311873910e1" z3="3.736801540763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379606007707e0" y3="1.554945502914e1" z3="2.600881036082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847595213010e0" y3="1.272321488323e1" z3="2.369887636128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600051084425e0" y3="1.344197882927e1" z3="2.953755571012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584022369082e0" y3="1.484565599275e1" z3="2.190814798152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806652864590e0" y3="1.557278960606e1" z3="-1.531351504392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229566206109e1" y3="1.273867500537e1" z3="2.586445910906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106663115110e1" y3="1.341394584635e1" z3="2.362397269802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109249985307e1" y3="1.483050640218e1" z3="-9.303329193927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233474006320e1" y3="1.556551830641e1" z3="5.334488395412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473084860186e1" y3="1.277833571315e1" z3="1.642666033967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352925566808e1" y3="1.346685166276e1" z3="2.704450305895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352298125040e1" y3="1.490320745363e1" z3="2.407833866049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477104550564e1" y3="1.563491493706e1" z3="3.103219828809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725479798767e1" y3="1.278460881181e1" z3="-8.318254703432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596522488173e1" y3="1.353262882751e1" z3="-2.317706313454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599669180078e1" y3="1.494644548140e1" z3="3.285102955020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721930598796e1" y3="1.562735872605e1" z3="3.931643120675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968438897974e1" y3="1.278986410828e1" z3="2.474046061687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847914339840e1" y3="1.351100064756e1" z3="2.257868657626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846311773428e1" y3="1.490682022394e1" z3="3.192689495448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969176174196e1" y3="1.561711147762e1" z3="2.651729202137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.802264109424e-4" y3="1.710737833453e1" z3="-1.007085547374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231475626723e0" y3="1.777395775066e1" z3="3.039567676890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217964260917e0" y3="1.918604567109e1" z3="3.241995327002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.997009440381e-2" y3="1.987942691589e1" z3="2.329904067658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473059468693e0" y3="1.702952570990e1" z3="2.397455463229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267603784859e0" y3="1.777557964752e1" z3="1.702629843062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263601523133e0" y3="1.915913847290e1" z3="2.612641178827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504198974340e0" y3="1.987163766323e1" z3="2.659662035665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901263848662e0" y3="1.700478475916e1" z3="3.300006326889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703575384801e0" y3="1.773293806872e1" z3="3.671019922792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717425746190e0" y3="1.916167821413e1" z3="3.153045736999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944925013046e0" y3="1.987904563512e1" z3="2.075766466126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398412462953e0" y3="1.697672311697e1" z3="-7.671311505440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120486316371e0" y3="1.772841457885e1" z3="-2.338042596117e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161699464983e0" y3="1.917648092458e1" z3="1.653434227016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382637387936e0" y3="1.985166176267e1" z3="9.377611237292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849736491761e0" y3="1.703041923391e1" z3="2.548019820492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642338072913e0" y3="1.773189297873e1" z3="7.960081113574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629316366970e0" y3="1.913042792389e1" z3="9.499320859010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859756985104e0" y3="1.983295066411e1" z3="1.277394503282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230318510045e1" y3="1.698514006446e1" z3="-2.720102905294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106038507540e1" y3="1.771819676789e1" z3="-2.975450290227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108153401740e1" y3="1.912114105098e1" z3="9.029638087170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231251624176e1" y3="1.984785329089e1" z3="1.203320414736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479217434257e1" y3="1.703192442134e1" z3="2.261394003636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358724003891e1" y3="1.774135855668e1" z3="-1.832407298454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431971703e1" y3="1.918017621117e1" z3="4.284891493618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475503218338e1" y3="1.987750623149e1" z3="3.549132037979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722490086410e1" y3="1.704624279470e1" z3="4.411494052163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599870396353e1" y3="1.774906390362e1" z3="3.207960697648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600317185445e1" y3="1.916363685413e1" z3="1.210803722911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721475735387e1" y3="1.984235786633e1" z3="6.662631186843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968670376670e1" y3="1.705408603008e1" z3="3.617756206602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845285198042e1" y3="1.776147794397e1" z3="4.333700400280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844390700092e1" y3="1.917113145690e1" z3="2.881786596796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967155575221e1" y3="1.989281093269e1" z3="2.285888832450e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.272805980565e-1" y3="1.654042229157e1" z3="-1.458467962653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673938780465e0" y3="1.729305610859e1" z3="-1.298733848115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303685757629e1" y3="1.734072674557e1" z3="-1.478719443290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.387628177385e0" y3="1.415217991141e1" z3="-1.583584197445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042299137335e1" y3="1.511332567614e1" z3="-1.384960336718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660814570808e1" y3="1.324472366987e1" z3="-1.305210434182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146980379893e0" y3="9.752560772985e0" z3="-1.351525194654e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906028848141e0" y3="8.856083340176e0" z3="-1.580953862050e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352911212364e1" y3="9.871543328089e0" z3="-1.477684740448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.102229308850e0" y3="8.720554504691e0" z3="-1.547508965696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043528905440e1" y3="8.701993003353e0" z3="-1.468595740802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788223084734e1" y3="6.779356233394e0" z3="-1.285098309029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768460325193e0" y3="2.629134442154e0" z3="-1.574457171590e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.530464689044e0" y3="2.633377988658e0" z3="-1.530695209890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393600815813e1" y3="2.622626051896e0" z3="-1.357723434240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284036568819e0" y3="1.477287372206e0" z3="-1.441979891459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766644276154e0" y3="1.528364060128e0" z3="-1.396542822481e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657207893536e1" y3="2.463388929435e-1" z3="-1.614363076121e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0107,-.0116,.0258;-1.1906,.6966,-.1033;-1.1527,2.1434,-.3562;.0338,2.8925,.0464;2.5168,-.0015,.0636;1.2701,.6817,-.2345;1.2779,2.1957,-.1634;2.5182,2.8709,.1456;4.9526,.0181,.0325;3.7118,.7221,-.0209;3.6891,2.1455,-.0277;4.9091,2.8944,-.2335;7.3794,-.0149,-.0486;6.1828,.6888,-.1274;6.2146,2.1418,-.3611;7.4023,2.873,.0422;9.8816,-.0167,.1087;8.65,.6867,-.226;8.6613,2.1882,-.0777;9.8653,2.8534,.3809;12.3024,-.0108,.2274;11.066,.7006,.2321;11.0662,2.1393,.3678;12.2761,2.8623,.4007;14.7183,.0168,-.0432;13.5162,.6937,.1123;13.4699,2.1498,-.0534;14.7401,2.9044,-.1454;17.242,-.0285,-.3543;15.9348,.7388,-.4131;15.9921,2.17,-.1601;17.1922,2.8379,-.0872;19.6931,.0258,-.0061;18.4663,.7401,-.1615;18.4255,2.1183,-.171;19.6605,2.8817,-.3028;.0149,4.244,.3278;-1.2352,4.9566,.3511;-1.2313,6.3826,.5189;-.0009,7.0923,.5681;2.4975,4.2728,.3734;1.2559,4.9757,.4726;1.2442,6.3745,.5501;2.4777,7.1097,.4216;4.9365,4.2861,.1826;3.7228,4.977,.3833;3.7315,6.4005,.3507;4.9259,7.0691,.0888;7.3886,4.2379,.2565;6.1523,4.9606,.2341;6.1641,6.3815,.1709;7.39,7.0493,.0858;9.8445,4.2549,.5531;8.6131,4.9542,.442;8.6093,6.3607,.3176;9.8491,7.0522,.2873;12.2963,4.2572,.5383;11.0725,4.9708,.6319;11.0564,6.3922,.5058;12.3041,7.1184,.4197;14.7546,4.3067,.2467;13.5447,4.9854,.4643;13.5423,6.3987,.4978;14.7717,7.0993,.3739;17.22,4.2699,.0542;15.9857,4.9891,.1928;15.977,6.3885,.2517;17.1868,7.13,-.0545;19.6785,4.2745,.1284;18.4363,4.9389,.1402;18.4845,6.3854,-.0154;19.6882,7.1076,.3625;-.0261,8.4919,.4143;-1.2246,9.2232,.3833;-1.227,10.6568,.2551;-.021,11.3794,.0503;2.4547,8.4736,.2147;1.2011,9.1653,.0218;1.2179,10.6379,-.2074;2.4893,11.3572,-.0164;4.8975,8.4575,-.3611;3.6305,9.2033,-.2456;3.6864,10.653,-.0281;4.9142,11.336,.1169;7.4165,8.4722,-.2409;6.1572,9.233,-.4052;6.1525,10.6468,-.0083;7.3622,11.3163,.1653;9.8384,8.4519,-.1403;8.6215,9.2213,.0431;8.613,10.5934,.1182;9.8574,11.3125,.1489;12.3241,8.4532,.0603;11.1121,9.1929,-.2808;11.0827,10.6439,-.0322;12.2863,11.3469,.0383;14.7962,8.4966,.1119;13.5593,9.1233,-.2428;13.5389,10.6892,-.2983;14.7761,11.3818,-.0239;17.2156,8.5613,.1941;15.9868,9.2398,.0912;15.9898,10.6672,.012;17.226,11.3419,.1134;19.6631,8.5146,.3848;18.4278,9.2336,.3046;18.4292,10.6584,.2917;19.6732,11.3663,.2844;-.0066,12.7589,-.037;-1.2044,13.502,.119;-1.226,14.91,.047;-.017,15.6444,-.3283;2.4927,12.7528,.0501;1.2589,13.4493,-.302;1.2796,14.9272,-.3599;2.489,15.6274,.0831;4.9114,12.7483,.2932;3.6891,13.464,.2146;3.6815,14.9021,.2479;4.9127,15.6009,.3546;7.3724,12.7378,.3325;6.1471,13.4535,.378;6.1518,14.8731,.3737;7.3796,15.5495,.2601;9.8476,12.7232,.237;8.6001,13.442,.2954;8.584,14.8457,.2191;9.8067,15.5728,-.1531;12.2957,12.7387,.2586;11.0666,13.4139,.2362;11.0925,14.8305,-.093;12.3347,15.5655,.0533;14.7308,12.7783,.1643;13.5293,13.4669,.2704;13.523,14.9032,.2408;14.771,15.6349,.3103;17.2548,12.7846,-.0832;15.9652,13.5326,-.0232;15.9967,14.9464,.3285;17.2193,15.6274,.3932;19.6844,12.7899,.2474;18.4791,13.511,.2258;18.4631,14.9068,.3193;19.6918,15.6171,.2652;.0002,17.1074,-.1007;-1.2315,17.774,.304;-1.218,19.186,.3242;.02,19.8794,.233;2.4731,17.0295,.2397;1.2676,17.7756,.1703;1.2636,19.1591,.2613;2.5042,19.8716,.266;4.9013,17.0048,.33;3.7036,17.7329,.3671;3.7174,19.1617,.3153;4.9449,19.879,.2076;7.3984,16.9767,-.0767;6.1205,17.7284,-.0023;6.1617,19.1765,.1653;7.3826,19.8517,.0938;9.8497,17.0304,.0255;8.6423,17.7319,.0796;8.6293,19.1304,.095;9.8598,19.833,.1277;12.3032,16.9851,-.272;11.0604,17.7182,-.0298;11.0815,19.1211,.0903;12.3125,19.8479,.1203;14.7922,17.0319,.2261;13.5872,17.7414,-.1832;13.5443,19.1802,.0428;14.755,19.8775,.0355;17.2249,17.0462,.4411;15.9987,17.7491,.3208;16.0032,19.1636,.1211;17.2148,19.8424,.0666;19.6867,17.0541,.3618;18.4529,17.7615,.4334;18.4439,19.1711,.2882;19.6716,19.8928,.2286;-.1273,16.5404,-1.4585;6.6739,17.2931,-1.2987;13.0369,17.3407,-1.4787;1.3876,14.1522,-1.5836;10.423,15.1133,-1.385;16.6081,13.2447,-1.3052;1.147,9.7526,-1.3515;6.906,8.8561,-1.581;13.5291,9.8715,-1.4777;4.1022,8.7206,-1.5475;10.4353,8.702,-1.4686;17.8822,6.7794,-1.2851;-1.7685,2.6291,-1.5745;5.5305,2.6334,-1.5307;13.936,2.6226,-1.3577;1.284,1.4773,-1.442;8.7666,1.5284,-1.3965;16.5721,.2463,-1.6144;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="161">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.068294179537e-2" y3="-1.158334682787e-2" z3="2.580805281485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190585404126e0" y3="6.966353313848e-1" z3="-1.033093453715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.152667639057e0" y3="2.143365726939e0" z3="-3.561809687560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.383090772387e-2" y3="2.892462502229e0" z3="4.642378395764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516762695104e0" y3="-1.514111343464e-3" z3="6.360031461746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270107426384e0" y3="6.817250971438e-1" z3="-2.345420398681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277876420178e0" y3="2.195710613054e0" z3="-1.633808222149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518228428174e0" y3="2.870907912075e0" z3="1.456144410814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952588679747e0" y3="1.807592781815e-2" z3="3.251536665744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711847723157e0" y3="7.221224358670e-1" z3="-2.089459889926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689134884053e0" y3="2.145511524919e0" z3="-2.774018238669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909145442083e0" y3="2.894420757505e0" z3="-2.334647285921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379354957128e0" y3="-1.493748282386e-2" z3="-4.861750905813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182835976733e0" y3="6.888241266401e-1" z3="-1.273962869752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.214557931768e0" y3="2.141797474083e0" z3="-3.611086792661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402275997956e0" y3="2.872958566831e0" z3="4.219974091110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881590569485e0" y3="-1.670901474495e-2" z3="1.086978573895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650019885131e0" y3="6.866774692614e-1" z3="-2.259582078994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661259577027e0" y3="2.188230769691e0" z3="-7.773382633945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865255883867e0" y3="2.853384792937e0" z3="3.808989937081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230242313665e1" y3="-1.075496264499e-2" z3="2.273699444663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106601104869e1" y3="7.006296213726e-1" z3="2.320661588756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106616092253e1" y3="2.139254114931e0" z3="3.678464503257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227611927243e1" y3="2.862303852371e0" z3="4.007187368031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471827400859e1" y3="1.675091244397e-2" z3="-4.319803180080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351618919314e1" y3="6.937092586158e-1" z3="1.122601942311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346989002974e1" y3="2.149786284391e0" z3="-5.339873638712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474013597131e1" y3="2.904415399857e0" z3="-1.453625001488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724195138221e1" y3="-2.846624400952e-2" z3="-3.543485027631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593478263108e1" y3="7.387995661721e-1" z3="-4.130932682517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599208378553e1" y3="2.170005054964e0" z3="-1.601341132425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719217403279e1" y3="2.837915354683e0" z3="-8.722610197267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969309812314e1" y3="2.583200058265e-2" z3="-6.110608532452e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846625200815e1" y3="7.400674640138e-1" z3="-1.614821736079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842546264110e1" y3="2.118348141819e0" z3="-1.709577376814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966052930433e1" y3="2.881697153418e0" z3="-3.028438367282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.485672803594e-2" y3="4.243975872305e0" z3="3.278132861684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235210542658e0" y3="4.956607925882e0" z3="3.510814263834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231340300182e0" y3="6.382581430495e0" z3="5.188694946652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.912768672028e-4" y3="7.092272965191e0" z3="5.680977303624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497490138729e0" y3="4.272825350573e0" z3="3.733867605577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255889650075e0" y3="4.975676022966e0" z3="4.725687858123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244214647313e0" y3="6.374469911359e0" z3="5.501283700050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477725982232e0" y3="7.109736342590e0" z3="4.216141537245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936501395366e0" y3="4.286126262686e0" z3="1.826254864796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722780383518e0" y3="4.977007790532e0" z3="3.833218288642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731536071763e0" y3="6.400476738359e0" z3="3.507129713415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925907475560e0" y3="7.069135842615e0" z3="8.883211802988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388554590825e0" y3="4.237941352810e0" z3="2.564965289929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152315135734e0" y3="4.960581415210e0" z3="2.341265149726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164090652783e0" y3="6.381461086789e0" z3="1.708540753788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389961657683e0" y3="7.049256731742e0" z3="8.583047963988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844479288524e0" y3="4.254891810397e0" z3="5.531243296869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613126231772e0" y3="4.954192983306e0" z3="4.419965472910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609279104301e0" y3="6.360689672193e0" z3="3.175714563028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849139054871e0" y3="7.052248819072e0" z3="2.872785198135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229625310975e1" y3="4.257176064547e0" z3="5.383060371961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107250706375e1" y3="4.970803278676e0" z3="6.318520515714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105636705789e1" y3="6.392190327505e0" z3="5.057692715237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230411074465e1" y3="7.118444729709e0" z3="4.197087501019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475462284287e1" y3="4.306736144433e0" z3="2.467155914542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354472922352e1" y3="4.985440475244e0" z3="4.643159568045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354231484633e1" y3="6.398717759622e0" z3="4.978247332166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477169389036e1" y3="7.099312757666e0" z3="3.739297152129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722001562152e1" y3="4.269931365577e0" z3="5.421995873175e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598571738895e1" y3="4.989126056409e0" z3="1.927565141388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597700482169e1" y3="6.388509138920e0" z3="2.517131860832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684201689e1" y3="7.129994006458e0" z3="-5.445226016091e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967846213878e1" y3="4.274518817539e0" z3="1.283876294373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843634201610e1" y3="4.938858055154e0" z3="1.402418955877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848454802490e1" y3="6.385401778258e0" z3="-1.540274533658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968822373463e1" y3="7.107550865263e0" z3="3.625175860369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.613660231433e-2" y3="8.491853288594e0" z3="4.142660132215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224587604415e0" y3="9.223183707327e0" z3="3.832507520319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227020979717e0" y3="1.065683844994e1" z3="2.550774911814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.095529445458e-2" y3="1.137938424136e1" z3="5.025217009407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454674382092e0" y3="8.473575475431e0" z3="2.147033687219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201132255126e0" y3="9.165344682691e0" z3="2.183584506047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217881890769e0" y3="1.063794441092e1" z3="-2.073913138367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489348451193e0" y3="1.135720078486e1" z3="-1.637099763215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897541126488e0" y3="8.457463218619e0" z3="-3.611204952902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630457381405e0" y3="9.203316137567e0" z3="-2.455817495174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686362332677e0" y3="1.065299684585e1" z3="-2.808194669417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914156785952e0" y3="1.133604186530e1" z3="1.169130694798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416530517920e0" y3="8.472239038873e0" z3="-2.408837405702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157207184938e0" y3="9.233049124532e0" z3="-4.052227913714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152505896252e0" y3="1.064675036598e1" z3="-8.346066875849e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362162355167e0" y3="1.131634126249e1" z3="1.652792603706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838379882580e0" y3="8.451924178416e0" z3="-1.402694123461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621510213677e0" y3="9.221324336481e0" z3="4.306810999045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612959255900e0" y3="1.059343717907e1" z3="1.181763414254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857380964570e0" y3="1.131252234247e1" z3="1.489224248027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232407560529e1" y3="8.453243393706e0" z3="6.026369697025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111211505360e1" y3="9.192948483521e0" z3="-2.807555759388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108268315449e1" y3="1.064386638626e1" z3="-3.217460198794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228627455712e1" y3="1.134686386586e1" z3="3.833732996417e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479619973976e1" y3="8.496550357841e0" z3="1.118929412336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355927383428e1" y3="9.123346178005e0" z3="-2.428307769918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353893770540e1" y3="1.068922294538e1" z3="-2.982635305378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477607777806e1" y3="1.138184369729e1" z3="-2.390221239578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721563488327e1" y3="8.561329889250e0" z3="1.940908811822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598679190699e1" y3="9.239752541724e0" z3="9.120269633740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598981654202e1" y3="1.066718237968e1" z3="1.202985415245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722603426520e1" y3="1.134194100623e1" z3="1.134368630201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966312086878e1" y3="8.514606656250e0" z3="3.847890733341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842782468539e1" y3="9.233574534528e0" z3="3.045781482662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842919648998e1" y3="1.065835640036e1" z3="2.916655814355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967321613159e1" y3="1.136633686552e1" z3="2.844100739333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.620492896658e-3" y3="1.275894534232e1" z3="-3.697752088727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204401605470e0" y3="1.350196958445e1" z3="1.189548199352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226039978944e0" y3="1.490995756658e1" z3="4.704803081158e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.697739109736e-2" y3="1.564441604433e1" z3="-3.283472602629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492719797379e0" y3="1.275284595769e1" z3="5.011584022384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258880865063e0" y3="1.344930723590e1" z3="-3.020495665071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279648749019e0" y3="1.492723047830e1" z3="-3.599182445724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488983715091e0" y3="1.562740502737e1" z3="8.306165250827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911366698837e0" y3="1.274826390725e1" z3="2.931764106490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689089102895e0" y3="1.346403637258e1" z3="2.145783720611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681534712527e0" y3="1.490206641594e1" z3="2.478872293584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912683780876e0" y3="1.560090065803e1" z3="3.545885711875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372380908415e0" y3="1.273783113587e1" z3="3.325084698407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147068261567e0" y3="1.345348403272e1" z3="3.780408348795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151846063209e0" y3="1.487311873910e1" z3="3.736801540763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379606007707e0" y3="1.554945502914e1" z3="2.600881036082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847595213010e0" y3="1.272321488323e1" z3="2.369887636128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600051084425e0" y3="1.344197882927e1" z3="2.953755571012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584022369082e0" y3="1.484565599275e1" z3="2.190814798152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806652864590e0" y3="1.557278960606e1" z3="-1.531351504392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229566206109e1" y3="1.273867500537e1" z3="2.586445910906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106663115110e1" y3="1.341394584635e1" z3="2.362397269802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109249985307e1" y3="1.483050640218e1" z3="-9.303329193927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233474006320e1" y3="1.556551830641e1" z3="5.334488395412e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473084860186e1" y3="1.277833571315e1" z3="1.642666033967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352925566808e1" y3="1.346685166276e1" z3="2.704450305895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352298125040e1" y3="1.490320745363e1" z3="2.407833866049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477104550564e1" y3="1.563491493706e1" z3="3.103219828809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725479798767e1" y3="1.278460881181e1" z3="-8.318254703432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596522488173e1" y3="1.353262882751e1" z3="-2.317706313454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599669180078e1" y3="1.494644548140e1" z3="3.285102955020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721930598796e1" y3="1.562735872605e1" z3="3.931643120675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968438897974e1" y3="1.278986410828e1" z3="2.474046061687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847914339840e1" y3="1.351100064756e1" z3="2.257868657626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846311773428e1" y3="1.490682022394e1" z3="3.192689495448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969176174196e1" y3="1.561711147762e1" z3="2.651729202137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.802264109424e-4" y3="1.710737833453e1" z3="-1.007085547374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231475626723e0" y3="1.777395775066e1" z3="3.039567676890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217964260917e0" y3="1.918604567109e1" z3="3.241995327002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.997009440381e-2" y3="1.987942691589e1" z3="2.329904067658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473059468693e0" y3="1.702952570990e1" z3="2.397455463229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267603784859e0" y3="1.777557964752e1" z3="1.702629843062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263601523133e0" y3="1.915913847290e1" z3="2.612641178827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504198974340e0" y3="1.987163766323e1" z3="2.659662035665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901263848662e0" y3="1.700478475916e1" z3="3.300006326889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703575384801e0" y3="1.773293806872e1" z3="3.671019922792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717425746190e0" y3="1.916167821413e1" z3="3.153045736999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944925013046e0" y3="1.987904563512e1" z3="2.075766466126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398412462953e0" y3="1.697672311697e1" z3="-7.671311505440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120486316371e0" y3="1.772841457885e1" z3="-2.338042596117e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161699464983e0" y3="1.917648092458e1" z3="1.653434227016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382637387936e0" y3="1.985166176267e1" z3="9.377611237292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849736491761e0" y3="1.703041923391e1" z3="2.548019820492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.642338072913e0" y3="1.773189297873e1" z3="7.960081113574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629316366970e0" y3="1.913042792389e1" z3="9.499320859010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859756985104e0" y3="1.983295066411e1" z3="1.277394503282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230318510045e1" y3="1.698514006446e1" z3="-2.720102905294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106038507540e1" y3="1.771819676789e1" z3="-2.975450290227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108153401740e1" y3="1.912114105098e1" z3="9.029638087170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231251624176e1" y3="1.984785329089e1" z3="1.203320414736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479217434257e1" y3="1.703192442134e1" z3="2.261394003636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358724003891e1" y3="1.774135855668e1" z3="-1.832407298454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354431971703e1" y3="1.918017621117e1" z3="4.284891493618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475503218338e1" y3="1.987750623149e1" z3="3.549132037979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722490086410e1" y3="1.704624279470e1" z3="4.411494052163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599870396353e1" y3="1.774906390362e1" z3="3.207960697648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600317185445e1" y3="1.916363685413e1" z3="1.210803722911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721475735387e1" y3="1.984235786633e1" z3="6.662631186843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968670376670e1" y3="1.705408603008e1" z3="3.617756206602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845285198042e1" y3="1.776147794397e1" z3="4.333700400280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844390700092e1" y3="1.917113145690e1" z3="2.881786596796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967155575221e1" y3="1.989281093269e1" z3="2.285888832450e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.272805980565e-1" y3="1.654042229157e1" z3="-1.458467962653e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673938780465e0" y3="1.729305610859e1" z3="-1.298733848115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303685757629e1" y3="1.734072674557e1" z3="-1.478719443290e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.387628177385e0" y3="1.415217991141e1" z3="-1.583584197445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042299137335e1" y3="1.511332567614e1" z3="-1.384960336718e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.660814570808e1" y3="1.324472366987e1" z3="-1.305210434182e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146980379893e0" y3="9.752560772985e0" z3="-1.351525194654e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906028848141e0" y3="8.856083340176e0" z3="-1.580953862050e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352911212364e1" y3="9.871543328089e0" z3="-1.477684740448e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.102229308850e0" y3="8.720554504691e0" z3="-1.547508965696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043528905440e1" y3="8.701993003353e0" z3="-1.468595740802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788223084734e1" y3="6.779356233394e0" z3="-1.285098309029e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.768460325193e0" y3="2.629134442154e0" z3="-1.574457171590e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.530464689044e0" y3="2.633377988658e0" z3="-1.530695209890e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393600815813e1" y3="2.622626051896e0" z3="-1.357723434240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284036568819e0" y3="1.477287372206e0" z3="-1.441979891459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.766644276154e0" y3="1.528364060128e0" z3="-1.396542822481e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657207893536e1" y3="2.463388929435e-1" z3="-1.614363076121e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0107,-.0116,.0258;-1.1906,.6966,-.1033;-1.1527,2.1434,-.3562;.0338,2.8925,.0464;2.5168,-.0015,.0636;1.2701,.6817,-.2345;1.2779,2.1957,-.1634;2.5182,2.8709,.1456;4.9526,.0181,.0325;3.7118,.7221,-.0209;3.6891,2.1455,-.0277;4.9091,2.8944,-.2335;7.3794,-.0149,-.0486;6.1828,.6888,-.1274;6.2146,2.1418,-.3611;7.4023,2.873,.0422;9.8816,-.0167,.1087;8.65,.6867,-.226;8.6613,2.1882,-.0777;9.8653,2.8534,.3809;12.3024,-.0108,.2274;11.066,.7006,.2321;11.0662,2.1393,.3678;12.2761,2.8623,.4007;14.7183,.0168,-.0432;13.5162,.6937,.1123;13.4699,2.1498,-.0534;14.7401,2.9044,-.1454;17.242,-.0285,-.3543;15.9348,.7388,-.4131;15.9921,2.17,-.1601;17.1922,2.8379,-.0872;19.6931,.0258,-.0061;18.4663,.7401,-.1615;18.4255,2.1183,-.171;19.6605,2.8817,-.3028;.0149,4.244,.3278;-1.2352,4.9566,.3511;-1.2313,6.3826,.5189;-.0009,7.0923,.5681;2.4975,4.2728,.3734;1.2559,4.9757,.4726;1.2442,6.3745,.5501;2.4777,7.1097,.4216;4.9365,4.2861,.1826;3.7228,4.977,.3833;3.7315,6.4005,.3507;4.9259,7.0691,.0888;7.3886,4.2379,.2565;6.1523,4.9606,.2341;6.1641,6.3815,.1709;7.39,7.0493,.0858;9.8445,4.2549,.5531;8.6131,4.9542,.442;8.6093,6.3607,.3176;9.8491,7.0522,.2873;12.2963,4.2572,.5383;11.0725,4.9708,.6319;11.0564,6.3922,.5058;12.3041,7.1184,.4197;14.7546,4.3067,.2467;13.5447,4.9854,.4643;13.5423,6.3987,.4978;14.7717,7.0993,.3739;17.22,4.2699,.0542;15.9857,4.9891,.1928;15.977,6.3885,.2517;17.1868,7.13,-.0545;19.6785,4.2745,.1284;18.4363,4.9389,.1402;18.4845,6.3854,-.0154;19.6882,7.1076,.3625;-.0261,8.4919,.4143;-1.2246,9.2232,.3833;-1.227,10.6568,.2551;-.021,11.3794,.0503;2.4547,8.4736,.2147;1.2011,9.1653,.0218;1.2179,10.6379,-.2074;2.4893,11.3572,-.0164;4.8975,8.4575,-.3611;3.6305,9.2033,-.2456;3.6864,10.653,-.0281;4.9142,11.336,.1169;7.4165,8.4722,-.2409;6.1572,9.233,-.4052;6.1525,10.6468,-.0083;7.3622,11.3163,.1653;9.8384,8.4519,-.1403;8.6215,9.2213,.0431;8.613,10.5934,.1182;9.8574,11.3125,.1489;12.3241,8.4532,.0603;11.1121,9.1929,-.2808;11.0827,10.6439,-.0322;12.2863,11.3469,.0383;14.7962,8.4966,.1119;13.5593,9.1233,-.2428;13.5389,10.6892,-.2983;14.7761,11.3818,-.0239;17.2156,8.5613,.1941;15.9868,9.2398,.0912;15.9898,10.6672,.012;17.226,11.3419,.1134;19.6631,8.5146,.3848;18.4278,9.2336,.3046;18.4292,10.6584,.2917;19.6732,11.3663,.2844;-.0066,12.7589,-.037;-1.2044,13.502,.119;-1.226,14.91,.047;-.017,15.6444,-.3283;2.4927,12.7528,.0501;1.2589,13.4493,-.302;1.2796,14.9272,-.3599;2.489,15.6274,.0831;4.9114,12.7483,.2932;3.6891,13.464,.2146;3.6815,14.9021,.2479;4.9127,15.6009,.3546;7.3724,12.7378,.3325;6.1471,13.4535,.378;6.1518,14.8731,.3737;7.3796,15.5495,.2601;9.8476,12.7232,.237;8.6001,13.442,.2954;8.584,14.8457,.2191;9.8067,15.5728,-.1531;12.2957,12.7387,.2586;11.0666,13.4139,.2362;11.0925,14.8305,-.093;12.3347,15.5655,.0533;14.7308,12.7783,.1643;13.5293,13.4669,.2704;13.523,14.9032,.2408;14.771,15.6349,.3103;17.2548,12.7846,-.0832;15.9652,13.5326,-.0232;15.9967,14.9464,.3285;17.2193,15.6274,.3932;19.6844,12.7899,.2474;18.4791,13.511,.2258;18.4631,14.9068,.3193;19.6918,15.6171,.2652;.0002,17.1074,-.1007;-1.2315,17.774,.304;-1.218,19.186,.3242;.02,19.8794,.233;2.4731,17.0295,.2397;1.2676,17.7756,.1703;1.2636,19.1591,.2613;2.5042,19.8716,.266;4.9013,17.0048,.33;3.7036,17.7329,.3671;3.7174,19.1617,.3153;4.9449,19.879,.2076;7.3984,16.9767,-.0767;6.1205,17.7284,-.0023;6.1617,19.1765,.1653;7.3826,19.8517,.0938;9.8497,17.0304,.0255;8.6423,17.7319,.0796;8.6293,19.1304,.095;9.8598,19.833,.1277;12.3032,16.9851,-.272;11.0604,17.7182,-.0298;11.0815,19.1211,.0903;12.3125,19.8479,.1203;14.7922,17.0319,.2261;13.5872,17.7414,-.1832;13.5443,19.1802,.0428;14.755,19.8775,.0355;17.2249,17.0462,.4411;15.9987,17.7491,.3208;16.0032,19.1636,.1211;17.2148,19.8424,.0666;19.6867,17.0541,.3618;18.4529,17.7615,.4334;18.4439,19.1711,.2882;19.6716,19.8928,.2286;-.1273,16.5404,-1.4585;6.6739,17.2931,-1.2987;13.0369,17.3407,-1.4787;1.3876,14.1522,-1.5836;10.423,15.1133,-1.385;16.6081,13.2447,-1.3052;1.147,9.7526,-1.3515;6.906,8.8561,-1.581;13.5291,9.8715,-1.4777;4.1022,8.7206,-1.5475;10.4353,8.702,-1.4686;17.8822,6.7794,-1.2851;-1.7685,2.6291,-1.5745;5.5305,2.6334,-1.5307;13.936,2.6226,-1.3577;1.284,1.4773,-1.442;8.7666,1.5284,-1.3965;16.5721,.2463,-1.6144;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6232194</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7093565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0356467</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6974858</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5934128</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0079554</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6158678</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6708581</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292719</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6167124</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6341681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274647</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6154174</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6133777</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290810</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6152035</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6126325</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296200</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6151882</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6131323</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297105</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6151825</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6137056</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297733</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6152040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6143373</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297715</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.614483</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.838934933885e-2 -2.316875998995e-2 2.008084283807e-3 6.878290801068e-3 -1.204137247550e-2 -3.079932200765e-3 -1.868528402200e-2 -1.171893733253e-2 -1.984663821880e-2 -4.965188344193e-3 1.651528884160e-2 1.874894604195e-3 -7.945144569123e-3 -1.709975446290e-2 -1.292096652378e-2 6.469226376670e-6 2.616326955616e-2 -5.001023058334e-3 1.100385152414e-2 -2.692651234177e-3 -9.481624579356e-3 1.072018382840e-3 9.448892852238e-3 -7.445531589706e-3 -2.425173947375e-3 5.142880524060e-3 -1.449813579016e-2 -2.807406496079e-2 1.952736440991e-2 -7.346004900495e-3 -1.743094965456e-3 2.982632231721e-2 1.155283124765e-2 -5.720791008812e-3 -3.911861107795e-2 1.190497420277e-2 -1.920442140361e-2 2.800698125183e-3 -4.216821446037e-4 -5.307275700555e-3 3.554954873333e-2 -1.556644641761e-2 1.926919232259e-2 -1.060969869403e-2 4.555296841340e-3 -7.600396398006e-3 9.424186435109e-3 -8.716225468488e-3 1.138672060146e-3 -1.728016685078e-2 
2.106215665931e-2 8.910534906110e-3 -2.269967674325e-2 1.124011569431e-2 -1.243827042211e-3 -1.273079118550e-2 -1.129738425542e-2 1.649258330319e-2 3.533664303928e-3 1.985083296122e-2 8.268653220779e-3 -1.244037541304e-2 1.386652136914e-3 7.320737768866e-3 3.165573831158e-2 -5.660441228213e-3 -2.982347504918e-2 -1.972027573901e-2 -5.499303153476e-3 3.930378167133e-3 5.615083549523e-3 -1.305568680888e-2 -5.350651326022e-3 -7.403033328945e-3 -2.105613512715e-3 4.859480290194e-5 1.449073184623e-2 -1.852426175840e-2 -5.359833939421e-3 1.205927898999e-2 -1.685875939572e-2 2.547175526435e-2 -1.145514384804e-2 1.388206049883e-3 -2.766487149020e-2 1.389395644202e-2 -2.357749722894e-2 2.021471622948e-2 2.077356638481e-2 2.275550686105e-2 -7.323016449774e-3 -4.028955128354e-3 -7.578238837748e-3 1.268506603927e-3 -3.473210974914e-3 -1.218204724484e-2 1.640522817775e-2 2.577583415005e-3 1.383586580774e-2 1.349958497216e-2 4.814058373077e-2 3.151147655242e-3 1.042059822320e-4 -3.987776870826e-2 -7.163761656580e-3 
-2.249929942344e-2 4.006593364469e-3 -6.249902569279e-3 8.301560138909e-3 6.100378040066e-3 -8.277978969759e-4 8.669205291120e-3 -1.719427377509e-2 -6.094217066083e-3 3.285695811748e-2 1.252082872796e-2 -2.444686098117e-3 -8.011278744962e-3 1.469817853155e-2 1.035048948491e-2 -3.113886814593e-3 -1.483557137895e-2 -2.187021609726e-2 8.066718309790e-3 -9.761535252760e-3 -2.352979310872e-2 -8.699738582563e-3 -5.357554297551e-3 -1.379543150155e-2 -1.217565099302e-2 1.826465167401e-2 -9.794637617588e-3 -1.943847708865e-2 -6.880858835776e-3 1.665699377099e-2 -1.126183218743e-2 1.394370131871e-3 -7.616771291449e-3 1.672931794095e-2 1.384169560616e-3 -3.588744117785e-2 1.594059840498e-2 -5.107495020526e-3 8.923836277881e-3 -1.623291774247e-2 6.148489899592e-3 -3.224843693272e-4 3.953068873710e-3 1.450844391019e-2 2.946623578336e-2 1.954143650877e-2 -3.543816686763e-3 2.633767139005e-2 1.643363093528e-2 1.489213565108e-2 2.364893965282e-3 9.793684822546e-3 1.022969286986e-2 -1.580009611578e-2 9.806669619073e-3 
2.243884976375e-2 2.783257869343e-3 -2.043030754740e-2 -1.572110358102e-2 1.511162938924e-2 1.419761271565e-2 -6.361681749323e-3 -1.125453703191e-2 2.262742122021e-2 9.261962844945e-3 1.037643287888e-3 2.614709733094e-3 -2.469864863372e-4 -4.971086517640e-3 -1.143212057847e-2 -1.038443431942e-2 4.164267657997e-3 1.626139098041e-2 9.687541249213e-3 3.890855931762e-3 -3.401987323009e-2 8.277897883438e-3 -6.409612887317e-3 -7.132328654710e-4 -1.764948893887e-2 6.270181377027e-3 -2.363793412815e-3 -6.065091894208e-3 -5.424643464799e-3 1.435407784414e-2 -8.804696485388e-3 -3.623298129015e-3 -1.218564255754e-2 -2.968595092717e-3 1.622039067259e-3 -5.187609787112e-3 -1.827398650448e-2 -7.873517705380e-3 2.347574952535e-3 4.306097059477e-2 -1.078199713540e-2 8.451994405382e-3 -1.676989422190e-2 5.417107375208e-3 -4.909173790760e-3 -3.572899047497e-2 -6.078961069125e-3 5.487791504870e-5 1.816010088066e-2 2.048272487927e-3 -1.750260454586e-3 -3.829706737685e-3 1.576111394155e-2 -1.355250337625e-2 1.590416275571e-2 
9.194752348317e-3 2.255497621146e-2 -2.692035895178e-2 -1.598358824011e-2 -2.127018337267e-2 1.179119507498e-2 -1.123598996146e-2 7.885683402272e-3 1.387024567407e-2 1.196173079178e-2 -1.470914680523e-2 -7.326504068858e-2 2.224183404618e-2 6.033779181909e-3 1.684318903651e-2 7.250046495855e-3 -3.243845874565e-2 1.959932745176e-2 -1.453628628064e-2 1.406076225062e-2 -1.786397098071e-3 -1.004100546814e-2 1.279233654489e-2 -2.144354549757e-2 -2.779146277551e-3 7.677219306054e-3 -3.365031821471e-3 -1.129479846029e-2 2.279226054974e-2 -2.857375918313e-2 -1.711018780418e-2 -1.336087589879e-2 3.119636237346e-2 -4.167596843336e-3 -2.281084750324e-3 5.022253778660e-3 -1.941410087106e-2 1.230919010387e-2 -1.699880603557e-3 7.354473885999e-4 -3.159406501694e-2 6.285222243996e-3 1.116266560702e-3 -6.734182064245e-3 2.193202185526e-2 5.599646336530e-3 -1.939648207804e-2 1.781617999001e-2 1.743144720586e-3 1.940380359811e-2 -5.916172198144e-3 -2.331565829819e-2 -2.192757635829e-2 -4.374776778503e-3 -1.332375244528e-2 
-1.437372935480e-2 9.992552072302e-4 -7.983063520312e-4 7.342221343474e-3 -4.892937210457e-4 -6.061432291856e-3 -2.583106174578e-2 -6.643270149655e-3 1.569203854600e-3 -2.052376626243e-3 -2.430426665129e-2 -1.693881282906e-2 1.964462018176e-2 -1.171384762950e-3 -5.542423275009e-3 -7.048250778182e-3 -1.603074193438e-2 5.087269025314e-3 4.030737615095e-3 6.342657551893e-3 2.348516605489e-2 -1.321198384779e-2 2.782230865318e-2 -1.614784788087e-3 2.769855590301e-3 7.514133449675e-3 1.080283481370e-2 -1.124985942986e-2 -2.425114303951e-2 2.314776398051e-2 -3.625472414420e-2 -1.159398264408e-2 1.132438139939e-2 1.957870342482e-2 -2.618897785570e-2 1.182639118754e-2 1.071089799871e-2 1.980525649193e-2 7.519153780363e-3 2.586009319888e-2 6.048109789469e-5 1.593441940685e-2 1.559841430974e-2 -1.503146927932e-2 2.367512743405e-3 -5.494920727579e-3 -1.265014157931e-2 1.155746524876e-2 -2.430394868797e-2 2.324747320619e-2 -1.431743328183e-2 1.698320092402e-2 -1.725548992490e-2 -2.455338493982e-3 -2.028191821731e-2 
1.439018649217e-2 4.229224629834e-3 -8.046719469271e-3 -1.943605576876e-2 1.110500852866e-2 -2.414297134467e-3 -9.421867775307e-3 8.556206847410e-3 -2.565741707462e-2 -1.715701981793e-2 2.822959454307e-2 2.507981800222e-2 6.218642036520e-3 9.359918553473e-3 -4.944796556167e-3 2.413929745369e-2 2.336980692422e-3 -1.152975675291e-2 1.562201009314e-2 -7.180376971803e-3 1.387171377934e-2 2.624436601180e-2 1.712876889165e-2 -5.231540166203e-3 1.365474984496e-2 -1.615012114257e-2 6.006978961412e-3 -1.416537389341e-2 -1.420936055373e-2 2.718542989941e-3 1.118357480128e-2 -1.873548605033e-2 -1.946318910421e-2 2.131839749038e-2 -6.665431511380e-3 -1.118773902200e-2 -2.001787302508e-2 -5.195038688256e-3 1.154170670359e-2 -1.071010447888e-2 -1.795988884313e-2 -1.365105950262e-2 8.468358661646e-3 -6.997733726602e-3 1.986753157387e-2 -2.426475944854e-2 -9.177406196957e-3 1.184409524087e-2 1.699217362296e-3 -2.533409579229e-3 1.050537618943e-2 -2.248471552410e-2 1.557966474317e-3 -2.495569151791e-2 3.559975865024e-2 
-1.645242653263e-2 -4.788085106387e-3 -2.282355076721e-3 1.659099432004e-3 1.715647607862e-2 -1.560225095316e-2 -1.007104754362e-2 -3.259406461285e-2 1.246467217678e-2 -2.304741312478e-2 3.732230834046e-2 7.702161816846e-3 -2.660055247218e-3 -3.248359112018e-2 6.989553941266e-3 4.330699564144e-3 9.147691081691e-3 -6.537374692692e-3 5.233449923420e-4 -3.775799969954e-2 1.508521975670e-2 -3.868878302424e-3 1.378561351255e-2 4.685535977485e-4 -2.551498720852e-2 7.046049758557e-3 3.310788269424e-2 1.731560792259e-3 1.002160182488e-2 -8.799229766220e-3 8.970796527806e-3 2.612174740580e-2 -6.051803505539e-3 -5.610826597535e-3 -1.706508582493e-2 4.624187551597e-3 -1.377628672508e-2 1.289895738697e-2 9.900026165211e-3 -1.142380466623e-2 3.334114382563e-3 5.031147052622e-2 1.263933854544e-2 -8.595659936067e-3 -2.817236797373e-2 1.750336692697e-2 -6.415379931716e-3 1.696360265551e-2 -5.836343559015e-3 2.785096046711e-2 6.734662478008e-4 9.785385110370e-3 3.134327332979e-3 -1.713334076415e-2 1.167618698541e-2 
6.950165559930e-3 6.479099787590e-3 1.273253453002e-2 4.414370085073e-3 8.891428312727e-3 -8.695414943841e-3 -7.904559803244e-3 3.748006781542e-3 -7.563256352993e-3 6.371537354867e-3 1.118046735511e-2 1.468497686561e-2 2.589250250923e-3 2.844472314039e-3 1.590397281401e-2 -5.516032748293e-3 -8.903194982302e-3 9.236069531343e-3 6.434330509893e-3 1.869584057651e-3 -6.050527556115e-4 3.431443244080e-2 -4.747798309852e-3 -8.153566087725e-3 -2.443354556287e-2 -1.464986730628e-2 1.359026373837e-2 -1.141867431847e-2 -1.599058272723e-2 8.392188248707e-3 3.436546675003e-2 9.922889711270e-3 -2.189668249418e-2 -1.870993783763e-2 -8.458636728809e-3 -2.341757224482e-2 -3.683472340528e-3 5.758419471228e-3 -3.052570162463e-2 8.088159187344e-3 -3.639568044568e-2 3.391162292899e-3 9.293007689856e-3 2.070529696791e-2 7.229551757762e-3 -3.082965271387e-2 1.819229289557e-2 1.379461279740e-2 -2.448677648985e-3 2.442982443261e-2 2.358397910553e-2 5.274703194915e-3 -1.400133331116e-2 1.911213499271e-2 -2.126437094218e-3 
3.328985476163e-2 1.757526140584e-2 1.284774450564e-2 -1.046316332920e-2 1.738681878888e-2 8.407174554797e-3 2.213639334792e-2 1.472201932033e-2 -6.549999597280e-3 -2.392682986893e-2 -8.451351219546e-4 1.051824646912e-2 1.689296094192e-2 9.913725727806e-3 -1.062448077128e-3 -2.094210036773e-2 4.653677737452e-3 -4.983193210488e-3 1.759728744475e-2 2.709254217839e-2 -2.868205510960e-2 -3.582464043339e-2 6.597106216527e-4 -5.311007608157e-3 1.562737543792e-2 -9.170947582081e-3 -1.183462405806e-2 -1.988944779342e-2 -1.755606683486e-3 2.781245963868e-3 -1.022398284481e-2 7.709694462102e-3 3.830367460338e-2 -1.338180908513e-2 -1.191884107935e-2 8.029206252139e-3 -1.463296334929e-2 -3.554622107037e-3 -1.857683802519e-2 2.141654951646e-2 -1.891527862885e-3 1.088347835285e-3 2.198616013580e-2 -1.318333131653e-2 3.076205907415e-2 3.768731332376e-3 -1.141351389745e-3 -1.116251300372e-2 -3.411890550707e-3 -1.516649172279e-2 -1.316396831257e-2 5.204366484304e-3 -1.125845344695e-2 7.733820121734e-3 4.936949671714e-2 
3.142541832312e-2 -1.485239316991e-2 2.503739068681e-2 2.425480718014e-3 -1.660693416762e-2 -8.589327350944e-3 1.681085387194e-2 3.209803655257e-3 -1.686747850380e-2 4.117714153514e-3 -1.616265603110e-3 -6.682634791923e-3 1.208145154928e-2 1.225621813361e-2 3.628164152401e-4 7.779505822011e-3 8.927670000817e-3 -8.637684278395e-3 -3.189654552820e-2 1.536759290188e-3 1.559259378100e-2 -1.288055457780e-2 -1.057907248770e-2 1.644968050654e-2 3.671752401578e-2 -1.209795572990e-3 -9.025625212880e-4 -1.153310861950e-2 4.742217408106e-3 7.176363931222e-3 1.207784068635e-2 -8.770393924486e-3 -1.750021056147e-3 7.374357436083e-3 -1.966265350391e-2 -1.278426163204e-3 1.878586436705e-2 2.068924765214e-2 6.477870336875e-3 1.051657878829e-2 9.117593948570e-3 -9.025839273389e-3 -5.016425485043e-3 1.468332855449e-2 -1.315980413375e-2 2.763436448669e-2 1.501294908483e-2 1.297246432020e-2 -9.880791192460e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.983227812000e-3 1.694608531977e-1 -4.075349665682e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.326504068858e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.582117254971e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.326504068858e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016394002878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954154223110e-1 5.086748870002e-1 4.646970733287e-1 7.523504958439e-1 4.552822446049e-1 5.009374449082e-1 1.871992928337e-1 4.880410127270e-1 4.897833268077e-2 3.188707275226e-2 6.243443496617e-3 3.109292789241e-2 4.559435249888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022303352161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026729454246e-1 5.037550898924e-1 4.683844060466e-1 7.632899170541e-1 4.577908947238e-1 4.731374589647e-1 1.830222395798e-1 5.078623202453e-1 4.627892877848e-2 2.656227132131e-2 5.635853433325e-3 3.508496030912e-2 4.882606638780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988278922007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897070779191e-1 5.859685812005e-1 3.929073294380e-1 5.780422545607e-1 4.013767828754e-1 5.359360464678e-1 3.057650563260e-1 5.098547852782e-1 4.938932804047e-2 6.439827912225e-2 6.245891011581e-2 5.650770846416e-2 5.596678219843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033609811380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154706691656e-1 4.988600414198e-1 4.699848940667e-1 7.528854792307e-1 4.933088324019e-1 4.937994508153e-1 1.949682960438e-1 4.551060326252e-1 4.800155712342e-2 2.845576455131e-2 1.242809493996e-2 2.568936257141e-2 4.465133642439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013547047959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950088803068e-1 5.089200881585e-1 4.543788400338e-1 7.586241897606e-1 4.584186556878e-1 5.028861306330e-1 1.875150572473e-1 4.871437651129e-1 4.768910296407e-2 3.082666203641e-2 6.255375169497e-3 2.935619019889e-2 4.652411064967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996527175337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998874025905e-1 5.814696031220e-1 4.012520211954e-1 5.939888697640e-1 3.971664482260e-1 4.890507102986e-1 2.928378404470e-1 5.558140295127e-1 5.665223259742e-2 5.655927259650e-2 5.973270949899e-2 6.238197360677e-2 4.973406188132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983694893102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973999852688e-1 5.841284922019e-1 3.982276583555e-1 5.824242251365e-1 3.877592596893e-1 5.003140661805e-1 2.871020619722e-1 5.640983809195e-1 5.317869699862e-2 4.955941132885e-2 6.507974426946e-2 6.440587406295e-2 5.001703671755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017104499113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912930289252e-1 5.101559798387e-1 4.587038987744e-1 7.593158301113e-1 4.608286691108e-1 4.957755643824e-1 1.914077012332e-1 4.858144176980e-1 4.761157364127e-2 3.147742587403e-2 7.180342821564e-3 3.064481861419e-2 4.689524808790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989073262926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793038022702e-1 5.180861016841e-1 4.557413232895e-1 7.506229541595e-1 4.330955316761e-1 4.971014327809e-1 1.814415073725e-1 5.111065281521e-1 4.719275752842e-2 3.079324883199e-2 3.787708019772e-3 3.413692041423e-2 4.666344674663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998598645604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761710651057e-1 5.202109783272e-1 4.431980359161e-1 7.525211764673e-1 4.526773033222e-1 5.038251455068e-1 1.799057559880e-1 5.023070644328e-1 4.660399972348e-2 3.503373099300e-2 3.370206125767e-3 3.427077307928e-2 4.850341061664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008574841181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953811566834e-1 5.097874915160e-1 4.290014830735e-1 7.456437287369e-1 4.737687669502e-1 5.155189147209e-1 1.900964364409e-1 4.835299461851e-1 4.644708961538e-2 3.483597160684e-2 6.889367034751e-3 2.863600930872e-2 4.903847930870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974386432098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919185844712e-1 5.840940832013e-1 4.060198214616e-1 5.699597651836e-1 3.841843680437e-1 5.400972141498e-1 2.989041592662e-1 5.210496898254e-1 4.945414820441e-2 5.726042306230e-2 6.808885802000e-2 5.260676963116e-2 5.074854757702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020080006971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981160725045e-1 5.063924338084e-1 4.615631901471e-1 7.693675625834e-1 4.528553236628e-1 4.995545849773e-1 1.790856318922e-1 4.913937238639e-1 4.837275142505e-2 3.197524762241e-2 4.120749182067e-3 3.041046282647e-2 4.687227247542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019348048652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998944293384e-1 5.056286810979e-1 4.671326988173e-1 7.585232310789e-1 4.606228121773e-1 4.738221598104e-1 1.840514968022e-1 5.077649578909e-1 4.526877327528e-2 2.701972768653e-2 5.238624589730e-3 3.565848262592e-2 4.872197346086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996354756340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930983335450e-1 5.825072507330e-1 3.950136113583e-1 5.937823343694e-1 4.080560181486e-1 5.329165579716e-1 3.037318558348e-1 4.984590649775e-1 5.052207460931e-2 6.316785591512e-2 5.952790221957e-2 5.845628465802e-2 5.711561199935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034386410506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141199206896e-1 4.992923659652e-1 4.669795123924e-1 7.582321743128e-1 4.794678835276e-1 4.966355471604e-1 1.948381736698e-1 4.643330554865e-1 4.791475110764e-2 2.995561337626e-2 1.082421389189e-2 2.555870729771e-2 4.623449162839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012561968521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954740902730e-1 5.096811895938e-1 4.535418460558e-1 7.545389197767e-1 4.667943544155e-1 5.057826487863e-1 1.849609007304e-1 4.806290326979e-1 4.730163267454e-2 3.301705730695e-2 5.826719581044e-3 2.841505594114e-2 4.659852068817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992893210274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952551875729e-1 5.836975424493e-1 3.878690648111e-1 6.012267887490e-1 3.974305374785e-1 4.980174105153e-1 2.918789001681e-1 5.524714819008e-1 5.861721716410e-2 5.951264990568e-2 5.606591023555e-2 6.048340661859e-2 5.036711270495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977653915528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955670874192e-1 5.848861033651e-1 4.098328110576e-1 5.617236896033e-1 3.927701430784e-1 4.988806393548e-1 2.965268641971e-1 5.581416687574e-1 5.086594791690e-2 4.600218320702e-2 6.955103306928e-2 6.448180238372e-2 4.842394211794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012615068976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908849606629e-1 5.107964398471e-1 4.620698352006e-1 7.475056164120e-1 4.663272307853e-1 4.967630968715e-1 1.980143171948e-1 4.786150593539e-1 4.764681460615e-2 3.061536276159e-2 8.459883433555e-3 2.917879491286e-2 4.573765693345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998331888047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791046803639e-1 5.183871703882e-1 4.486245744771e-1 7.608510118576e-1 4.449325241103e-1 5.055070266897e-1 1.742342077804e-1 5.026206355324e-1 4.798412201936e-2 3.234465420021e-2 2.031980287046e-3 3.479578780751e-2 4.691351253316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999944846366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829710412027e-1 5.161322050641e-1 4.456279695523e-1 7.548890055054e-1 4.513186949414e-1 4.984317303934e-1 1.798089283129e-1 5.052413734345e-1 4.552476069030e-2 3.323664184442e-2 3.327363600770e-3 3.471955511483e-2 4.871557670932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994242755730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787846667561e-1 5.193513446793e-1 4.392513077228e-1 7.480996448388e-1 4.485284348841e-1 5.041257106645e-1 1.810211923781e-1 5.077356706158e-1 4.547063723217e-2 3.302725156748e-2 3.119361371879e-3 3.559530296757e-2 5.013223005192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016693902439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943786529528e-1 5.101122254151e-1 4.533667450061e-1 7.553512853100e-1 4.895396789449e-1 5.016769250817e-1 1.879418243679e-1 4.643667315031e-1 4.666710976397e-2 3.205527023788e-2 8.235124270879e-3 2.668616846660e-2 4.631616111768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010936075079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972210620339e-1 5.083865039688e-1 4.516529496578e-1 7.386324669752e-1 4.719008558773e-1 5.016480440133e-1 1.947158679987e-1 4.841543306375e-1 4.664851285034e-2 3.414208605341e-2 7.354640538914e-3 2.730211147532e-2 4.717664299824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024070687717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981359333812e-1 5.058038244951e-1 4.656742133410e-1 7.743752026060e-1 4.545674618115e-1 4.778260936986e-1 1.781934716098e-1 5.072692214484e-1 4.661268488319e-2 2.652997315182e-2 4.914033440927e-3 3.502308817799e-2 4.914548567164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984771491304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932394683818e-1 5.880807358733e-1 3.846833579552e-1 5.607585610237e-1 4.247264706979e-1 5.445305987688e-1 2.991091053229e-1 5.077653831563e-1 4.698913152672e-2 6.407806410372e-2 6.830924872972e-2 4.972412289265e-2 5.277724287140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974059165269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883493028623e-1 5.894655473009e-1 4.010692355899e-1 5.943778224740e-1 3.652176185861e-1 5.418251502132e-1 2.845837587430e-1 5.294934894487e-1 5.251990169421e-2 5.390139757717e-2 5.412662472782e-2 6.618404357223e-2 5.294527247914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982520271468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993500721824e-1 5.801354656773e-1 4.046422778426e-1 5.833922378938e-1 3.993320300508e-1 5.342319676865e-1 2.962171620450e-1 5.078333224713e-1 5.000089569831e-2 5.697156942473e-2 6.478964342688e-2 5.423909705325e-2 5.138453001554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992740681653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947796506213e-1 5.811380368372e-1 3.978175276283e-1 5.892150646420e-1 4.064358503876e-1 5.320302036112e-1 3.015517411749e-1 5.044021773898e-1 5.041272236050e-2 6.468577926431e-2 6.034211424928e-2 5.483316022045e-2 5.509665326651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032997201869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.167741394838e-1 4.966209739730e-1 4.644302518147e-1 7.804681646854e-1 4.633745642027e-1 4.759967886746e-1 1.737375578868e-1 5.016359037609e-1 4.702634950255e-2 2.673887552766e-2 5.909176550814e-3 3.198016722223e-2 4.830428858415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000198488045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767750755997e-1 5.172468511267e-1 4.477535255969e-1 7.545685484744e-1 4.461406148286e-1 4.972103655641e-1 1.825721704718e-1 5.090138533602e-1 4.633107813894e-2 3.392860306066e-2 2.563443443603e-3 3.785171648301e-2 4.824264189680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994428354576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796024717167e-1 5.172464353775e-1 4.569338947365e-1 7.472151142375e-1 4.373190997158e-1 4.944372950290e-1 1.850660967101e-1 5.104535141863e-1 4.694208950629e-2 3.217298887450e-2 4.242585456579e-3 3.591432313665e-2 4.688244589295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011931300897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930640157004e-1 5.099124399519e-1 4.401458186545e-1 7.564687698232e-1 4.706240846741e-1 5.157674682313e-1 1.845011589409e-1 4.779950451591e-1 4.958915541894e-2 3.498425238605e-2 5.323434055664e-3 2.771481072663e-2 4.584084717488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009992221088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980024884974e-1 5.077660221632e-1 4.432256231043e-1 7.601750450274e-1 4.626259438215e-1 5.139366416762e-1 1.792956563358e-1 4.827149510123e-1 4.977881268616e-2 3.355965856269e-2 4.714769707606e-3 2.866978532783e-2 4.552682316556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973221569551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907103542351e-1 5.864018748098e-1 4.025423380123e-1 5.765361392056e-1 3.825160774354e-1 5.377387535828e-1 2.951538898993e-1 5.242602821050e-1 5.074072753127e-2 5.659364261964e-2 6.380944350843e-2 5.522936387758e-2 5.098868272834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995409484223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815565486896e-1 5.156501206179e-1 4.616233427856e-1 7.506585373801e-1 4.471358997243e-1 4.924011078482e-1 1.875355754628e-1 4.938853388096e-1 4.808222505356e-2 3.424545158106e-2 4.908260350538e-3 3.249850276272e-2 4.522857315743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997342427235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833508848637e-1 5.150073331209e-1 4.495883078680e-1 7.588914120982e-1 4.549248789048e-1 4.935818263812e-1 1.809063334776e-1 4.983147589887e-1 4.637555501555e-2 3.174360004951e-2 4.427947973070e-3 3.349454495232e-2 4.673504354153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000329355119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799830884846e-1 5.177582076303e-1 4.492407363517e-1 7.596819581666e-1 4.586780153435e-1 4.979346638205e-1 1.764359364033e-1 4.958853095261e-1 4.629700627240e-2 3.420930166230e-2 2.818139160341e-3 3.360941522684e-2 4.779757707066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996295865665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834376648689e-1 5.164349471357e-1 4.556995535260e-1 7.634076108166e-1 4.438885226896e-1 4.960121230876e-1 1.722752946833e-1 5.013163308081e-1 4.760087854897e-2 3.494368163156e-2 1.956611685717e-3 3.277147738015e-2 4.655116880240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000482656862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834126766709e-1 5.144859418215e-1 4.531915127332e-1 7.662209660123e-1 4.476439180239e-1 4.916524484772e-1 1.756749764293e-1 5.035771905019e-1 4.589922411633e-2 3.420976850630e-2 3.289920374809e-3 3.351104786553e-2 4.771306532840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998332750513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878612872269e-1 5.135456931403e-1 4.524393296195e-1 7.660330994043e-1 4.540844309051e-1 5.027428727390e-1 1.673559009532e-1 4.909219911640e-1 4.842671333426e-2 3.512775038938e-2 2.711226790846e-3 3.211010877904e-2 4.497234606757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001024966718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876559331645e-1 5.131755205849e-1 4.490334267532e-1 7.713485279450e-1 4.558376023183e-1 5.039923623647e-1 1.676587551777e-1 4.895032934606e-1 4.843657025910e-2 3.548164451461e-2 2.014897916674e-3 3.169526391215e-2 4.519116834599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992051544347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801106908374e-1 5.169159312085e-1 4.532502648697e-1 7.471106141571e-1 4.465124043080e-1 5.008286726642e-1 1.884625054574e-1 4.939496567050e-1 4.870851018003e-2 3.532637416445e-2 3.797500238349e-3 3.154490654604e-2 4.553351301088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013201136902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925754815392e-1 5.097233730171e-1 4.811147925091e-1 7.411948420776e-1 4.404909615601e-1 4.637264253662e-1 1.999756507316e-1 5.223247659425e-1 4.544532932255e-2 2.476623602988e-2 8.219740798051e-3 3.560571245081e-2 4.803782555700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999816325832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786863737925e-1 5.177950136620e-1 4.465601805221e-1 7.600456440081e-1 4.474480979206e-1 5.017346402829e-1 1.765320295570e-1 5.046621184014e-1 4.718464008786e-2 3.342917749908e-2 2.528182604156e-3 3.572586150995e-2 4.748436598471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993391490201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804607998805e-1 5.185013821699e-1 4.491343055813e-1 7.456502815516e-1 4.492043021215e-1 4.984252952315e-1 1.842120373902e-1 5.036976045997e-1 4.694746703885e-2 3.282533275749e-2 4.437042371765e-3 3.267894130174e-2 4.721669820501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014915122675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993670171780e-1 5.053339953032e-1 4.939056088037e-1 7.362717176491e-1 4.489982602135e-1 4.525741236791e-1 2.035011967959e-1 5.136149838303e-1 4.500277168096e-2 2.461603269309e-2 9.821032133781e-3 3.477060507402e-2 4.713777764011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995040331208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765742532920e-1 5.187253154471e-1 4.483132284504e-1 7.428549851670e-1 4.421457428148e-1 5.058285748390e-1 1.914283161328e-1 5.021372777198e-1 4.853954636344e-2 3.552392515246e-2 4.455404985071e-3 3.265703110980e-2 4.585672973381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991445783134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758364791575e-1 5.215930394299e-1 4.400077648483e-1 7.490786924186e-1 4.415306355829e-1 5.069086037923e-1 1.785502556965e-1 5.126800360996e-1 4.775725075796e-2 3.285282573956e-2 2.607144820913e-3 3.391806011878e-2 4.812499467074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998217971984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750610134325e-1 5.204382550701e-1 4.494919478061e-1 7.508683450442e-1 4.370509205724e-1 5.016313294854e-1 1.795284846254e-1 5.149213781069e-1 4.729119380826e-2 3.250805741375e-2 2.542497137640e-3 3.874284924995e-2 4.814170023183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024836995100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065619691606e-1 5.001266093301e-1 4.813971582960e-1 7.699349723288e-1 4.523985065864e-1 4.627504819121e-1 1.819893513154e-1 5.075892001427e-1 4.563730707224e-2 2.601447610007e-2 7.516999035336e-3 3.532021731266e-2 4.759974650719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996763739785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794781326586e-1 5.179293590974e-1 4.497250326290e-1 7.582894977145e-1 4.473734856966e-1 4.995223539006e-1 1.790481200384e-1 5.023134951356e-1 4.678288068306e-2 3.393675553472e-2 2.701813490903e-3 3.231210076832e-2 4.735071243735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995437482004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827447423570e-1 5.164499726636e-1 4.475416964036e-1 7.580865837971e-1 4.489072113020e-1 5.025939964567e-1 1.770818993594e-1 4.997054973708e-1 4.765423841564e-2 3.358021704141e-2 3.270612296536e-3 3.134313896837e-2 4.647767557226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003093790573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843040891541e-1 5.149084947913e-1 4.546426960395e-1 7.519419656771e-1 4.470145463866e-1 4.993603863190e-1 1.794087857290e-1 5.032563286977e-1 4.814373342837e-2 3.306756936012e-2 3.706438785723e-3 3.678709844261e-2 4.655165776203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021933362516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031619098800e-1 5.034979111288e-1 4.913468006938e-1 7.531502298920e-1 4.541558193453e-1 4.551075695635e-1 1.925091972998e-1 5.084078070462e-1 4.488510813865e-2 2.437591865704e-2 8.826709912518e-3 3.513991716376e-2 4.736846379439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995057827302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823623058073e-1 5.161620557643e-1 4.519473681441e-1 7.547100725975e-1 4.465724774643e-1 5.014617791137e-1 1.793178427043e-1 4.982488010034e-1 4.813101629554e-2 3.470481044146e-2 3.309517048158e-3 3.199159963470e-2 4.613818128366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995239791300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839463345372e-1 5.164463733717e-1 4.503881369938e-1 7.643494139125e-1 4.528445465794e-1 4.970871254915e-1 1.694965552170e-1 4.994163706417e-1 4.668155402632e-2 3.269857433571e-2 2.117780824631e-3 3.234871947924e-2 4.741830588928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993298068035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797604244766e-1 5.182833372320e-1 4.517539989214e-1 7.528970224427e-1 4.498569290080e-1 4.944197068497e-1 1.808058030721e-1 5.018118509815e-1 4.726409455496e-2 3.215786335188e-2 3.997250527128e-3 3.370893737806e-2 4.658084923855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995844120306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805123982275e-1 5.165646500713e-1 4.667696424912e-1 7.462136390624e-1 4.469581129301e-1 4.853886272804e-1 1.914350280449e-1 4.958867683115e-1 4.770372594970e-2 3.372429674025e-2 6.210840023451e-3 3.329753697602e-2 4.517885419766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011900898717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935557818758e-1 5.091488601319e-1 4.796947657845e-1 7.525226812727e-1 4.506235631233e-1 4.622300664982e-1 1.912440811130e-1 5.123625645650e-1 4.497550798056e-2 2.568139113388e-2 7.851497106439e-3 3.411043370799e-2 4.789970442366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995937905005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816836284083e-1 5.168602282793e-1 4.469235220200e-1 7.511576091251e-1 4.536896622079e-1 5.043776946521e-1 1.806451896178e-1 4.958892515575e-1 4.768830004751e-2 3.437608534387e-2 3.737803764420e-3 3.300577328270e-2 4.590315669830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997390259934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813690497121e-1 5.170706212693e-1 4.474966664470e-1 7.685371372857e-1 4.512989804954e-1 5.030786629076e-1 1.698858046773e-1 4.966374909761e-1 4.838244466036e-2 3.365046251805e-2 2.049665804699e-3 3.170219594583e-2 4.623107723476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001579568285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774013700905e-1 5.190380691124e-1 4.564400214082e-1 7.550742317280e-1 4.499957470558e-1 4.900510471509e-1 1.838292895836e-1 5.026585162166e-1 4.593733381061e-2 3.519342982110e-2 4.107655901290e-3 3.405602024866e-2 4.779683615763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003433229102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845260742332e-1 5.146774819733e-1 4.522376712596e-1 7.577047639532e-1 4.546343902325e-1 4.928602206184e-1 1.786100920671e-1 5.014025624264e-1 4.622876124076e-2 3.298377614209e-2 3.723154745081e-3 3.629674362305e-2 4.754753658713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994896996615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774985671204e-1 5.187812227703e-1 4.445896441059e-1 7.504870638406e-1 4.395162385292e-1 5.078196307560e-1 1.816447021428e-1 5.070722616504e-1 4.827727215485e-2 3.423878695086e-2 2.938846796335e-3 3.536980795648e-2 4.666295184066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017508477159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972243628329e-1 5.076243381638e-1 4.396702501614e-1 7.613029874589e-1 4.726590742055e-1 5.125038088855e-1 1.849666057772e-1 4.792835278282e-1 4.827668033187e-2 3.434007136036e-2 5.486807914888e-3 2.695895702906e-2 4.721100520914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985124793913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895123739959e-1 5.871039220245e-1 3.868013119678e-1 5.845925160009e-1 3.905766863980e-1 5.492389532609e-1 2.945484666204e-1 5.195545832482e-1 5.178228133971e-2 6.003093789287e-2 6.087350674382e-2 5.670666254726e-2 5.380259187318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018078756634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938546249991e-1 5.088988167399e-1 4.863684592052e-1 7.450989124234e-1 4.496164267577e-1 4.599802975706e-1 1.979315098340e-1 5.118988717884e-1 4.514549236264e-2 2.449175517258e-2 8.569651367547e-3 3.857897969518e-2 4.764495871796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013571209225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900954886825e-1 5.132804388201e-1 4.703426061535e-1 7.654779381841e-1 4.342085427373e-1 4.758079008552e-1 1.723236081022e-1 5.265430641954e-1 4.697670028934e-2 2.605943439279e-2 4.047850756271e-3 3.879822218765e-2 4.960941386875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978441242449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935878463509e-1 5.864096420137e-1 3.803008363645e-1 5.788772799578e-1 3.957868599675e-1 5.497216427850e-1 2.928751230977e-1 5.207165535637e-1 5.023682390403e-2 6.079919286135e-2 6.419314374263e-2 5.177794349949e-2 5.315835434052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016086309399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962400761711e-1 5.072968088684e-1 4.449037946786e-1 7.563042312495e-1 4.796254788044e-1 5.069847131722e-1 1.913451156740e-1 4.729352760088e-1 4.671869453294e-2 3.392655685908e-2 7.005133367503e-3 2.595460804827e-2 4.684582196456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012193317786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925783920372e-1 5.090859503349e-1 4.627741141009e-1 7.602546437011e-1 4.592511340442e-1 4.958455330144e-1 1.873272834132e-1 4.837986621539e-1 4.832912940296e-2 3.088229973041e-2 7.633026308955e-3 2.879820650009e-2 4.563494304321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995285551974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782843835571e-1 5.189832674536e-1 4.410730499764e-1 7.522101137782e-1 4.536244530099e-1 5.029028423008e-1 1.777288057177e-1 5.053680493012e-1 4.595995258605e-2 3.309286980901e-2 2.920808254713e-3 3.406814646980e-2 4.906880975956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995673752836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800008292270e-1 5.174576560104e-1 4.411123821909e-1 7.542811284649e-1 4.597682023777e-1 5.022503956236e-1 1.789123986981e-1 4.986137597688e-1 4.557240877885e-2 3.326226620551e-2 3.867318406119e-3 3.239118129778e-2 4.818382578621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014859425002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999197567719e-1 5.073859635030e-1 4.614620498011e-1 7.516619591864e-1 4.603152467656e-1 5.088864149186e-1 1.841414708505e-1 4.785169572021e-1 4.978059638794e-2 3.525524939028e-2 5.472749994998e-3 2.724609461505e-2 4.481491561489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038124991056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125692325299e-1 5.030541582211e-1 4.774063527768e-1 7.589173470329e-1 4.976691416697e-1 4.900525921747e-1 1.872516360967e-1 4.506473159419e-1 4.831911290789e-2 2.893179392762e-2 1.305247741646e-2 2.460801587908e-2 4.564581448127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974350599613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971046960780e-1 5.872059263413e-1 4.180546453074e-1 5.502114810486e-1 3.964884483663e-1 5.060870723107e-1 2.884351601360e-1 5.551691133709e-1 4.987308177910e-2 4.299939192718e-2 7.112079052251e-2 6.384966601162e-2 4.775112641305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996910977986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977481650337e-1 5.830090311404e-1 3.764086837608e-1 6.075445590513e-1 4.064803415401e-1 5.114678123038e-1 2.881325045477e-1 5.408156770433e-1 6.095106299542e-2 6.601622030007e-2 5.057052200465e-2 5.785092425866e-2 4.991547400598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023847434162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017044662702e-1 5.057221830950e-1 4.605523877382e-1 7.594644014770e-1 4.550868549286e-1 5.064123367936e-1 1.783169221712e-1 4.916071035861e-1 4.963192534530e-2 3.457874240823e-2 3.380684624048e-3 3.001378085712e-2 4.737564486701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990815470049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999382702824e-1 5.804137609903e-1 4.069192001443e-1 5.957684425288e-1 3.777878352363e-1 5.329492520177e-1 2.958890274197e-1 5.221109233592e-1 5.265971023173e-2 5.503866038331e-2 5.754080619344e-2 5.997334659606e-2 5.382623466531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979317853416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897191303783e-1 5.875177579224e-1 3.838847448772e-1 5.532217072171e-1 4.239476077721e-1 5.427234248322e-1 3.064231369003e-1 5.073610463587e-1 4.662350022917e-2 6.460811051855e-2 6.868836422475e-2 5.095409854194e-2 5.364522364295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020339613998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011359920931e-1 5.049397021538e-1 4.635824297164e-1 7.682515244059e-1 4.534178988347e-1 4.786700775383e-1 1.784758861420e-1 5.092659551115e-1 4.633958207547e-2 2.698536337866e-2 5.105980559328e-3 3.517632978475e-2 4.899289220389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994760785998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795184257817e-1 5.170068162279e-1 4.579919208731e-1 7.530748257746e-1 4.423710408092e-1 4.935582364153e-1 1.809593057336e-1 5.055839154597e-1 4.750316941817e-2 3.056169641289e-2 3.756148559712e-3 3.641757599768e-2 4.645770853422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977816311362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891948618310e-1 5.894170412746e-1 3.885324768782e-1 5.567038715541e-1 4.196193275447e-1 5.465077689478e-1 2.940613392130e-1 5.157082931130e-1 4.691574082860e-2 6.038837972605e-2 6.870434612025e-2 4.941434298681e-2 5.264852134389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999341220034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.028815815822e-1 5.786401422829e-1 3.998034280240e-1 6.019242821217e-1 3.958351436958e-1 5.324118490733e-1 2.928380915508e-1 5.125933364888e-1 5.201457550545e-2 5.863078412052e-2 5.658661187472e-2 5.937672243994e-2 5.580467127346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018886719579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025812147918e-1 5.033775421612e-1 4.917528960102e-1 7.554296764410e-1 4.506379546926e-1 4.517745607714e-1 1.899660174212e-1 5.129618543335e-1 4.526273069012e-2 2.478094433793e-2 7.465101166596e-3 3.529290048514e-2 4.760332627669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995395708704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854236196765e-1 5.154017750372e-1 4.525835266711e-1 7.528656403513e-1 4.493898081668e-1 4.944010027292e-1 1.791678706732e-1 5.034731478479e-1 4.670342782043e-2 3.167685560681e-2 3.825735745178e-3 3.354929421674e-2 4.693400416152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973670711398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.847773038254e-1 5.925742794428e-1 4.018471225289e-1 5.570497148936e-1 3.932736020342e-1 5.406685546137e-1 2.976648991301e-1 5.274602123070e-1 4.828436219994e-2 5.739464085098e-2 6.827010760045e-2 5.330402680230e-2 5.110188516893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027954033510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021166538645e-1 5.083549276672e-1 4.353115920317e-1 7.717903945772e-1 5.072596177861e-1 5.187264451947e-1 1.739602972915e-1 4.505485624927e-1 4.884989328344e-2 3.204757757858e-2 9.508120373467e-3 2.319257239825e-2 4.628737897084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994991537752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781986864461e-1 5.177740963288e-1 4.556233875865e-1 7.454234166622e-1 4.396404506692e-1 5.064624442431e-1 1.862275228601e-1 4.990409400913e-1 4.984484167832e-2 3.594262577388e-2 3.082827427200e-3 3.241169800932e-2 4.531859997627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990160013794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776855399586e-1 5.188802143164e-1 4.482173161141e-1 7.513139353847e-1 4.438011075776e-1 5.035116872258e-1 1.781666311090e-1 5.051103113617e-1 4.757517264964e-2 3.311564250640e-2 3.145693184181e-3 3.318699429833e-2 4.644976810766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034802545728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188735714622e-1 4.966823882909e-1 4.781321203001e-1 7.453991694748e-1 4.845764963440e-1 4.834708459326e-1 2.044999520517e-1 4.638426871200e-1 4.775352480106e-2 2.571948309628e-2 1.382062776106e-2 2.770666445046e-2 4.432501464283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984218063541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827345163652e-1 5.886850244290e-1 3.885386826448e-1 5.868425676483e-1 3.932254384949e-1 5.378294591674e-1 3.020128296751e-1 5.156429873230e-1 5.075727730566e-2 6.276293511702e-2 5.803405870526e-2 5.948849801497e-2 5.766378865051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022039245727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045498055524e-1 5.034638440804e-1 4.722797039762e-1 7.619335980445e-1 4.582130737621e-1 4.698496127374e-1 1.836075119343e-1 5.060551059267e-1 4.585888459260e-2 2.673319176142e-2 5.708941630368e-3 3.510416640502e-2 4.868180532402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016799344147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988450545892e-1 5.053363840779e-1 4.681822335765e-1 7.518339173248e-1 4.492444058957e-1 4.910497299137e-1 1.954905016446e-1 4.947549238913e-1 4.783925975040e-2 3.031555246464e-2 6.821425874339e-3 3.144143883570e-2 4.564451630800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011336410901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924721825201e-1 5.090894370510e-1 4.612329648285e-1 7.510502035944e-1 4.470860585120e-1 4.930073535196e-1 1.978961210273e-1 4.959505580437e-1 4.792552072733e-2 3.028425126817e-2 7.816759655592e-3 3.145613087087e-2 4.606886928207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994049090668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995958827028e-1 5.787394577806e-1 4.063627085633e-1 5.838395851420e-1 4.003836012285e-1 4.699860993356e-1 3.023229954113e-1 5.647512758544e-1 5.323736892967e-2 4.874640042987e-2 6.760364951031e-2 6.683720068539e-2 5.164286509414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996517927164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.072442733310e-1 5.754064189615e-1 3.987173212191e-1 6.043532978803e-1 4.091762992196e-1 4.695193435156e-1 2.948914042316e-1 5.526727147077e-1 5.594959681047e-2 5.409821765378e-2 6.029310367443e-2 6.307364410448e-2 5.112229185482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008505626204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933430165291e-1 5.089141395948e-1 4.591431706457e-1 7.517664251217e-1 4.450119737955e-1 4.963984607046e-1 1.953810732048e-1 4.944961870423e-1 4.840940762546e-2 3.221377208882e-2 6.453958162842e-3 3.119652625966e-2 4.577751542888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013850125249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889215844375e-1 5.131197463379e-1 4.673577802233e-1 7.545685843709e-1 4.442154819195e-1 4.788026012068e-1 1.846472959632e-1 5.200447951800e-1 4.595714011349e-2 2.606563779099e-2 5.445573328280e-3 3.572095420409e-2 4.898295017323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998778296153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768499986710e-1 5.197312670298e-1 4.324103728783e-1 7.562590603792e-1 4.498675752438e-1 5.108670034071e-1 1.798473181112e-1 5.054225727003e-1 4.715874931777e-2 3.403356460726e-2 2.945740193552e-3 3.492538127835e-2 4.845969233569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995469295425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763249890967e-1 5.201829642674e-1 4.474730918639e-1 7.533214015600e-1 4.447214964028e-1 4.989183241141e-1 1.805068638519e-1 5.070025714637e-1 4.661856532171e-2 3.373063876987e-2 3.486459585497e-3 3.472973879448e-2 4.845219033327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017200779400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973532382155e-1 5.068436809789e-1 4.655948374654e-1 7.624060923015e-1 4.468739506690e-1 4.796634741381e-1 1.821003385798e-1 5.148291262348e-1 4.598788330412e-2 2.673257250631e-2 5.211237239477e-3 3.487803202321e-2 4.872631574382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994600627544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773311160373e-1 5.198196394315e-1 4.467630044615e-1 7.533468736241e-1 4.440590096163e-1 5.069881313606e-1 1.773438092552e-1 5.041524952606e-1 4.822724246309e-2 3.406292929365e-2 2.441315678726e-3 3.325496316483e-2 4.681009789647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993485394574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759744556517e-1 5.196816825239e-1 4.460802166315e-1 7.511779537508e-1 4.387200546499e-1 5.037520932951e-1 1.804456577286e-1 5.126206632277e-1 4.755715207040e-2 3.334337445827e-2 2.838279824096e-3 3.381614590291e-2 4.747766485862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997875570629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788798462774e-1 5.175451393178e-1 4.493081931251e-1 7.618252333212e-1 4.446482796494e-1 5.009214275925e-1 1.751389699702e-1 5.052193287067e-1 4.695620569623e-2 3.309913855565e-2 2.383991325561e-3 3.461115778713e-2 4.733865930426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997607452846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811085631828e-1 5.171991726644e-1 4.453778540131e-1 7.619717573653e-1 4.434754791092e-1 5.061741452744e-1 1.710443172996e-1 5.077102025734e-1 4.684304917228e-2 3.273077101795e-2 1.684851234703e-3 3.436689187481e-2 4.792039806361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020823050738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990671965460e-1 5.056597024616e-1 4.675075370424e-1 7.613715406819e-1 4.583607765931e-1 5.010637258712e-1 1.817860245666e-1 4.818797564788e-1 4.961520499025e-2 3.481579791386e-2 5.617451819538e-3 2.855882183275e-2 4.551951393959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993537262733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777611790784e-1 5.180397061686e-1 4.356488347985e-1 7.526618495240e-1 4.559700239561e-1 5.122303186629e-1 1.811395097144e-1 4.956315931120e-1 4.711100269871e-2 3.589559086237e-2 3.241836661919e-3 3.107833361986e-2 4.712748387525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017552233816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003438128254e-1 5.051785933968e-1 4.547857640667e-1 7.495199245225e-1 4.831074242538e-1 5.059747926645e-1 1.921414684406e-1 4.654830271555e-1 4.746436691527e-2 3.305793432994e-2 7.475313270720e-3 2.733494752688e-2 4.568486444751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997653004254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024921678456e-1 5.792068570849e-1 3.894894248371e-1 6.112943491484e-1 3.961869917257e-1 5.080769715554e-1 2.911589707112e-1 5.384005614965e-1 6.074810425092e-2 6.511451977321e-2 5.189554017118e-2 5.343002436415e-2 5.015852128979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015052519433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946542739349e-1 5.100340639764e-1 4.638754745219e-1 7.486661893031e-1 4.661903139590e-1 5.005413147991e-1 1.888076948834e-1 4.802518406246e-1 4.788846003734e-2 3.377046208205e-2 6.999591302027e-3 2.705681491109e-2 4.631602509784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983967180914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930824828782e-1 5.843804679272e-1 4.095002998126e-1 5.739074969719e-1 3.977360815392e-1 5.040043217359e-1 2.932307868335e-1 5.483390806242e-1 5.404606798407e-2 5.281967165788e-2 6.349444979692e-2 6.250992274930e-2 4.691605040336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995966183858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.049473768501e-1 5.783197369308e-1 4.118974105728e-1 5.928021606872e-1 3.965538957701e-1 5.039430718635e-1 2.914521728965e-1 5.376191783203e-1 5.620922470522e-2 5.766252183907e-2 5.993274660876e-2 5.686112860726e-2 4.776555820624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017724680159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013159702516e-1 5.038916801808e-1 4.610666043529e-1 7.492763301906e-1 4.866991274380e-1 4.988322201020e-1 1.946797066788e-1 4.617167367217e-1 4.695743811188e-2 3.196946796931e-2 8.677981877291e-3 2.739684643173e-2 4.524456985203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994163289335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836705105403e-1 5.161899598052e-1 4.514410576069e-1 7.581090092974e-1 4.455803864204e-1 4.998251524170e-1 1.739962962211e-1 5.049509717865e-1 4.713971887493e-2 3.124859016375e-2 2.785847749629e-3 3.220468986190e-2 4.702109859055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993233345890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795636793000e-1 5.177913964909e-1 4.381642733664e-1 7.522687740123e-1 4.516894345691e-1 5.065059385583e-1 1.811023562133e-1 5.026156547802e-1 4.606077156652e-2 3.295746024114e-2 3.335805559167e-3 3.269817613939e-2 4.847962509356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994757304387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813640909322e-1 5.177185953562e-1 4.419260225201e-1 7.522563164447e-1 4.553892143677e-1 5.033808595400e-1 1.781564847572e-1 5.008476239884e-1 4.574347926467e-2 3.326195742730e-2 3.407641243713e-3 3.261249718325e-2 4.869252136148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994467953442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800741245720e-1 5.176532078464e-1 4.496541367636e-1 7.555288178220e-1 4.440983799212e-1 5.053349464051e-1 1.766249361313e-1 5.013097604485e-1 4.807419768243e-2 3.364179873091e-2 2.719225066907e-3 3.321671124027e-2 4.653771081115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994249352259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839647870550e-1 5.158288086915e-1 4.505271389455e-1 7.609772355101e-1 4.460470918632e-1 4.970418331286e-1 1.724216529856e-1 5.062983486560e-1 4.649630312774e-2 3.202065353302e-2 2.375514941888e-3 3.259869526014e-2 4.765128856067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995503117596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821015335211e-1 5.168449034245e-1 4.458220006465e-1 7.609291938650e-1 4.495224793243e-1 5.058357725814e-1 1.717152735869e-1 5.019301306787e-1 4.749035956830e-2 3.231740125097e-2 1.806374830534e-3 3.206525585887e-2 4.712243845921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994817698785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809830890202e-1 5.167422141111e-1 4.491841458556e-1 7.576952189460e-1 4.471969985710e-1 5.022152323707e-1 1.767220940251e-1 5.008508091941e-1 4.770666197800e-2 3.290628828930e-2 2.447163774790e-3 3.358302811989e-2 4.658475452906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018856884104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989483415386e-1 5.074175427717e-1 4.795888206911e-1 7.573796254335e-1 4.513256017484e-1 4.661136277177e-1 1.834685341117e-1 5.127588336702e-1 4.538347743715e-2 2.530958805071e-2 5.690027426842e-3 3.653670030369e-2 4.893616320285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996935115011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783752124651e-1 5.185748908649e-1 4.447521555532e-1 7.542328771256e-1 4.479476765446e-1 5.065005014150e-1 1.788304466656e-1 5.030405075784e-1 4.813941347039e-2 3.355343633523e-2 2.705026320271e-3 3.370919148699e-2 4.657377918535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995387514762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814258984713e-1 5.168250062527e-1 4.492449813160e-1 7.584278758752e-1 4.430159091637e-1 5.030496697065e-1 1.756802194344e-1 5.038064660219e-1 4.807003735796e-2 3.376504926059e-2 2.451304391791e-3 3.305257496520e-2 4.657252254495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019618879283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990634212954e-1 5.069444490395e-1 4.518020281046e-1 7.590641614801e-1 4.820661770754e-1 5.012349366140e-1 1.840624309405e-1 4.739590344016e-1 4.728678957012e-2 3.360049174465e-2 5.961412647198e-3 2.766357502046e-2 4.690997134891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993859862973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979820675355e-1 5.836176457974e-1 3.907315225656e-1 5.876876158717e-1 4.089171284937e-1 5.383576150832e-1 2.917402111268e-1 5.112613471146e-1 4.936312113094e-2 6.287204453896e-2 5.995810255125e-2 5.636046580770e-2 5.501097535579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996583212433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755520620723e-1 5.197376804314e-1 4.499421844629e-1 7.564900023048e-1 4.432770824135e-1 4.987696274636e-1 1.808354112912e-1 5.057412073905e-1 4.752195750535e-2 3.380278139080e-2 2.585156796235e-3 3.521054500253e-2 4.711751390755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008529050121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881490486908e-1 5.141836119997e-1 4.710845449594e-1 7.563111535171e-1 4.418537125545e-1 4.705046343587e-1 1.825183518838e-1 5.222299657331e-1 4.588121556752e-2 2.545573776237e-2 5.704527791374e-3 3.545754334018e-2 4.919500196209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974214238654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941117165629e-1 5.874635096401e-1 3.965027646688e-1 5.792230468742e-1 3.849154003251e-1 5.455368921528e-1 2.821562853912e-1 5.265091563044e-1 5.040879760546e-2 5.629819304910e-2 6.222926495938e-2 5.741735447697e-2 5.144185664320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036279320732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168461639955e-1 4.971023766209e-1 4.750534199047e-1 7.694119743540e-1 4.714736053553e-1 4.695494532552e-1 1.820494010389e-1 4.947732309443e-1 4.618315202042e-2 2.677085505272e-2 9.281269002887e-3 2.942930582474e-2 4.835511336270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021258854834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952931670768e-1 5.090117998158e-1 4.484104068841e-1 7.685329491083e-1 4.690438705137e-1 4.998419489301e-1 1.758684903062e-1 4.896559744824e-1 4.721831744662e-2 3.617412968317e-2 5.132708959824e-3 2.915532906715e-2 4.791976255954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006194309787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823407288460e-1 5.142899665679e-1 4.440133347024e-1 7.740102678130e-1 4.536885111206e-1 4.997872628278e-1 1.723948157418e-1 4.996864779438e-1 4.664993437133e-2 3.434331655683e-2 1.660914227616e-3 3.561124501835e-2 4.771753404993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000201628928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793844808422e-1 5.166458289788e-1 4.481182486112e-1 7.529620394337e-1 4.549247326319e-1 4.978540271062e-1 1.832128558677e-1 4.991605505015e-1 4.664704977565e-2 3.510043450835e-2 3.103209672432e-3 3.564370969995e-2 4.744446129879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992431446346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780742745684e-1 5.195479969826e-1 4.464502468458e-1 7.512728233072e-1 4.436296878775e-1 5.079744060393e-1 1.791066909785e-1 5.006236390324e-1 4.914050327458e-2 3.372446059394e-2 2.529707787431e-3 3.419211227388e-2 4.616489678408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985250259964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900592359763e-1 5.863042570922e-1 3.846558576084e-1 5.927291363874e-1 3.920831056469e-1 5.465992955562e-1 2.891633205360e-1 5.209091486213e-1 5.048406479869e-2 6.191779871661e-2 5.876860366633e-2 5.631430443303e-2 5.526213092423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980672363104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954567731277e-1 5.854513320590e-1 3.948285422277e-1 5.783574820835e-1 3.934314930134e-1 5.438569064908e-1 2.895980888329e-1 5.201010747088e-1 5.031285806957e-2 5.808333484981e-2 6.444087227798e-2 5.541334576461e-2 5.134025959837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014626919850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928417967918e-1 5.110424639295e-1 4.768991267760e-1 7.600522340535e-1 4.470703551758e-1 4.653311607858e-1 1.828384109553e-1 5.176111703993e-1 4.591680219735e-2 2.508243317840e-2 5.936494549169e-3 3.530481065873e-2 4.869966039969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996470397325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803117306027e-1 5.173170188649e-1 4.481487438531e-1 7.555183172518e-1 4.481031327112e-1 5.027662867103e-1 1.780631725713e-1 5.024777218516e-1 4.778139666118e-2 3.306057679285e-2 2.546956729120e-3 3.375792633202e-2 4.661741639344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298539008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794308696617e-1 5.183620560056e-1 4.411586297823e-1 7.567087584414e-1 4.440755145353e-1 5.083597282169e-1 1.763046640290e-1 5.090571575079e-1 4.720791565585e-2 3.298254777094e-2 2.067986395347e-3 3.332435350243e-2 4.825835750343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010845897307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920045555813e-1 5.107979547125e-1 4.429006062825e-1 7.527479760545e-1 4.724460267080e-1 5.112327638958e-1 1.849346637036e-1 4.826247098063e-1 4.777504639345e-2 3.314964686169e-2 5.565337641402e-3 2.784379182984e-2 4.682281783570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995347772708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800136872810e-1 5.177956000614e-1 4.506159864538e-1 7.546187522570e-1 4.411383958868e-1 5.060606345352e-1 1.770886644518e-1 5.037172054927e-1 4.834755553253e-2 3.343907220619e-2 2.778336814302e-3 3.328727119842e-2 4.644661053697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994156089987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833609318976e-1 5.167642398992e-1 4.430269958827e-1 7.499954605903e-1 4.564795732660e-1 5.007895969622e-1 1.804665701218e-1 5.001171772502e-1 4.541423757828e-2 3.283835953226e-2 3.968734365343e-3 3.242402832509e-2 4.851018431621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977320724818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943479717242e-1 5.857445836373e-1 4.322993823563e-1 5.482179198719e-1 3.888931397768e-1 4.948855692606e-1 2.980588994860e-1 5.575002166773e-1 5.003759050413e-2 4.362689307096e-2 7.258018630263e-2 6.461080611246e-2 4.651756603770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017951929146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937128680740e-1 5.112847284166e-1 4.663690035406e-1 7.548522396214e-1 4.694725221843e-1 4.959173053852e-1 1.852905502993e-1 4.795851916913e-1 4.738605406424e-2 3.219466734690e-2 7.312488586166e-3 2.782096121072e-2 4.675334872554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998580149835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776230227038e-1 5.193569244496e-1 4.458919239697e-1 7.594381317375e-1 4.449840803340e-1 5.051429427126e-1 1.751500992108e-1 5.067812258315e-1 4.768954083170e-2 3.433258573801e-2 1.996596492262e-3 3.261446674159e-2 4.757860908161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001923493833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818397703132e-1 5.153723986614e-1 4.527298953395e-1 7.617488913317e-1 4.431889972202e-1 5.004414358743e-1 1.792883037122e-1 5.028796373076e-1 4.775715860803e-2 3.432849953525e-2 3.048889699644e-3 3.306008361233e-2 4.623953261787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995439264345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794596783426e-1 5.173384450599e-1 4.418802946173e-1 7.537365357825e-1 4.537456739292e-1 5.066581963778e-1 1.803702997982e-1 4.968306726741e-1 4.737026642090e-2 3.532928864393e-2 3.313407350172e-3 3.254974296777e-2 4.685676238038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019791417355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968107509320e-1 5.067962958772e-1 4.641819050318e-1 7.695381988020e-1 4.508180217305e-1 5.022540358307e-1 1.779609457524e-1 4.881696300737e-1 4.950094857674e-2 3.333420465556e-2 5.620510570970e-3 2.899726618435e-2 4.580870333718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002181768919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831834790476e-1 5.159227361823e-1 4.530930625194e-1 7.632565003377e-1 4.407757253006e-1 5.062659425157e-1 1.717775590359e-1 5.019816075248e-1 4.946543437343e-2 3.665126883402e-2 1.702615959442e-3 3.265680551467e-2 4.544903177360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997538964084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768439787483e-1 5.190889915807e-1 4.483579430948e-1 7.571714217896e-1 4.484677281937e-1 4.997017111789e-1 1.766024865528e-1 5.060214318969e-1 4.673542208448e-2 3.521098610809e-2 2.663793561941e-3 3.293396943805e-2 4.773909985532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015756143513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921250277455e-1 5.109874483283e-1 4.468530498415e-1 7.575774166421e-1 4.788627135375e-1 5.077956743582e-1 1.826777718026e-1 4.772721534155e-1 4.776570600140e-2 3.378141431286e-2 5.840982770233e-3 2.717384066290e-2 4.704294409414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998729583148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816488458385e-1 5.169081660589e-1 4.442542429036e-1 7.626171056370e-1 4.492576998845e-1 5.027231750628e-1 1.738312517784e-1 5.039054434166e-1 4.667620802406e-2 3.349568055096e-2 1.895813438420e-3 3.340035060878e-2 4.811559994515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998061366230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828351691743e-1 5.155095723739e-1 4.437295628127e-1 7.643000309546e-1 4.511993691748e-1 5.027194944376e-1 1.725654557852e-1 5.028546611078e-1 4.671827251843e-2 3.307626699756e-2 2.131954277040e-3 3.297723188419e-2 4.744432473181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998158811427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804928225486e-1 5.170275729968e-1 4.475228523637e-1 7.553546829814e-1 4.427534262512e-1 5.031937723717e-1 1.795697451331e-1 5.084472919391e-1 4.747825004915e-2 3.177323374384e-2 2.825314110978e-3 3.454249828559e-2 4.717734865181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987331935159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930154920952e-1 5.860676305744e-1 3.978227270883e-1 5.937590715798e-1 3.818437400764e-1 5.404804202446e-1 2.879398596926e-1 5.237345275459e-1 5.154363433341e-2 5.857053968295e-2 5.798911257951e-2 6.061612995887e-2 5.394904970732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973729541550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948281622125e-1 5.862550580419e-1 3.789739103860e-1 5.797594510045e-1 4.020713271433e-1 5.512361318223e-1 2.829787298775e-1 5.216416055756e-1 4.826248036861e-2 6.101052119307e-2 6.354647277905e-2 5.039682016587e-2 5.276887098030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015122711980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922491972873e-1 5.099256454992e-1 4.620745048773e-1 7.689896725376e-1 4.489917491326e-1 4.799007297222e-1 1.759585429138e-1 5.161593464788e-1 4.644751034348e-2 2.654612264335e-2 4.125513244062e-3 3.429869773818e-2 4.945547956170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995988638088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765336078157e-1 5.190073350644e-1 4.524406944559e-1 7.522175223544e-1 4.427388975126e-1 4.982297750250e-1 1.804997891444e-1 5.078297957732e-1 4.732340302293e-2 3.477762496668e-2 2.879032890832e-3 3.456916613445e-2 4.694199392789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021805482203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997065229496e-1 5.063441222144e-1 4.610495769512e-1 7.656005004608e-1 4.564426445337e-1 4.808666563831e-1 1.766539401432e-1 5.114823707807e-1 4.628729988627e-2 2.679602091249e-2 3.792956187779e-3 3.687330740346e-2 4.990956339654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015745499967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968899614994e-1 5.083522825765e-1 4.424685042022e-1 7.669138005260e-1 4.673902453520e-1 5.109240797881e-1 1.751103555255e-1 4.855421894487e-1 4.885775460074e-2 3.343299333564e-2 3.442376257773e-3 2.943360014414e-2 4.698735671001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998090242507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790747708617e-1 5.175858200156e-1 4.499913388010e-1 7.616205325547e-1 4.399058295403e-1 5.051006718200e-1 1.760633216845e-1 5.047061124735e-1 4.849681205778e-2 3.433036455761e-2 2.155236237722e-3 3.289637818262e-2 4.616305372011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997995350752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793257562488e-1 5.176601790709e-1 4.406796693390e-1 7.631275704865e-1 4.478265272398e-1 5.052189571021e-1 1.721881964520e-1 5.081133792525e-1 4.679949951735e-2 3.457178303943e-2 1.694420259637e-3 3.267227764689e-2 4.811713509695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985356027150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866766265466e-1 5.862602074760e-1 4.033005409829e-1 5.888414070392e-1 3.836128466177e-1 5.339741576632e-1 2.977424146045e-1 5.202415387177e-1 5.189101646040e-2 5.925468813643e-2 5.884806619871e-2 6.053267790385e-2 5.417983880316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014025848058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968325956339e-1 5.076055774870e-1 4.510382712086e-1 7.550967744441e-1 4.671162480559e-1 5.027727904258e-1 1.838448984495e-1 4.870075508871e-1 4.747805547330e-2 3.298716358226e-2 5.151737937792e-3 2.954746767799e-2 4.754671679444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992660359111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771393325656e-1 5.196128188004e-1 4.420061644317e-1 7.538025132539e-1 4.445664324013e-1 5.084177181298e-1 1.782204913960e-1 5.056208588770e-1 4.800087897053e-2 3.322573288751e-2 2.565630594043e-3 3.269353978395e-2 4.678824701957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992818105993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766295269064e-1 5.187009126629e-1 4.511822820511e-1 7.529462557879e-1 4.356156260174e-1 5.010160854273e-1 1.808693852413e-1 5.125881966774e-1 4.780660937389e-2 3.227523783287e-2 2.822681665258e-3 3.355352604743e-2 4.681178030126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017276590208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974170718143e-1 5.076261744190e-1 4.465346820787e-1 7.515848721247e-1 4.820029830405e-1 5.067436871420e-1 1.896120112323e-1 4.744490195496e-1 4.708988795421e-2 3.369712611283e-2 7.253299487643e-3 2.641815895537e-2 4.684761629688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977671363276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895551273400e-1 5.864710391866e-1 3.831678976811e-1 5.674480533356e-1 4.119228285619e-1 5.474923479221e-1 2.984904220967e-1 5.135499969481e-1 4.816119940019e-2 6.174267240556e-2 6.703916103922e-2 5.096380685652e-2 5.166681050229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015268059826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935781449755e-1 5.099656625269e-1 4.642872395417e-1 7.610736481647e-1 4.454451006580e-1 4.807675237953e-1 1.787733556744e-1 5.192636339590e-1 4.658253835829e-2 2.630524767097e-2 4.729830752614e-3 3.561735634132e-2 4.887877740705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997250048361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790745379549e-1 5.185630748041e-1 4.425729077175e-1 7.555427931330e-1 4.419964407296e-1 5.073526784317e-1 1.796843007875e-1 5.058573150698e-1 4.821296743487e-2 3.329795854357e-2 2.845191099456e-3 3.508803381024e-2 4.716184884443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994164056591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792188015227e-1 5.182921095656e-1 4.454251389470e-1 7.601274431603e-1 4.484112667287e-1 5.058287868406e-1 1.725990746964e-1 5.030207163084e-1 4.739835509663e-2 3.227236151487e-2 1.973460228404e-3 3.248023015052e-2 4.711631183097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999728516090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822920863967e-1 5.163299165680e-1 4.507648805124e-1 7.567766031150e-1 4.480981204582e-1 4.984656573665e-1 1.797265036728e-1 5.038427816335e-1 4.660216334306e-2 3.238877622101e-2 3.259134922181e-3 3.347213301195e-2 4.770975886823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999276630413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825504634334e-1 5.156653249576e-1 4.543829358297e-1 7.542377773639e-1 4.436122055245e-1 4.949164303336e-1 1.810005821981e-1 5.074210395799e-1 4.719216614853e-2 3.222024409404e-2 3.899900369564e-3 3.510006088123e-2 4.707749969937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018013875343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987176737038e-1 5.062473177343e-1 4.885047581268e-1 7.452219709641e-1 4.498574645196e-1 4.559649949836e-1 1.953441244783e-1 5.167654489235e-1 4.484161809085e-2 2.441982769416e-2 8.134043490589e-3 3.616706286667e-2 4.782756976636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992449537482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802365337044e-1 5.179747704585e-1 4.410584741548e-1 7.505880738297e-1 4.491405259292e-1 5.032708097952e-1 1.791180681058e-1 5.062327499573e-1 4.598520656720e-2 3.268017561042e-2 2.878086255084e-3 3.428912950264e-2 4.899693361149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995800883046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815224657769e-1 5.172226088193e-1 4.500528785653e-1 7.613547832629e-1 4.446888039304e-1 5.023506346779e-1 1.717617014998e-1 5.052395409238e-1 4.762580523020e-2 3.194855218778e-2 2.166846106650e-3 3.291956624663e-2 4.694669581845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997580829865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833026517934e-1 5.151574824668e-1 4.544998543605e-1 7.567334123770e-1 4.484632864169e-1 4.967086953276e-1 1.791719432626e-1 5.003250556560e-1 4.747381440862e-2 3.153940768074e-2 3.762584406593e-3 3.426823307786e-2 4.617440863069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997357402652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835417177110e-1 5.157117943903e-1 4.486226398200e-1 7.565918939090e-1 4.477561614720e-1 4.994743695146e-1 1.784656052366e-1 5.052539789635e-1 4.681194901957e-2 3.099230797771e-2 3.712653571921e-3 3.321274660630e-2 4.720958445953e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996669430773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.212443920405e0 4.019082309220e-1 1.174040760007e0 1.139790298241e0 1.872435902007e0 1.417562455113e-1 7.606896076784e-2 -6.957244990678e-2 5.264464158527e-3 1.671111673678e-2 1.259728170146e-2 9.593556838426e-3 3.631143384060e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996115234160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220809597230e0 3.969847237934e-1 1.695936110269e0 1.131209852532e0 1.358025824770e0 -1.576381389031e-2 7.346201019821e-2 8.814786312211e-2 4.040374704829e-3 1.116219959344e-2 1.255840976676e-2 1.468361881411e-2 4.858463256675e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980736736314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196945470981e0 4.109120449336e-1 1.696058169905e0 1.128429061312e0 1.338671384760e0 -1.132466640838e-2 7.619846889468e-2 9.708386992611e-2 3.894201867162e-3 1.141398903761e-2 1.284729404915e-2 1.503969954579e-2 4.567747510443e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991737074542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205874398165e0 4.055198023132e-1 1.163240202465e0 1.142312585838e0 1.872589926564e0 1.453286077083e-1 7.689371599814e-2 -6.792947144431e-2 5.078615785964e-3 1.725193931622e-2 1.241269905762e-2 9.770566350129e-3 3.393486424343e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995102852904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225519836167e0 3.949419451512e-1 1.695033196795e0 1.137168095621e0 1.346574650856e0 -1.459917064121e-2 7.508906774752e-2 8.832829283571e-2 4.000697574726e-3 1.108219906172e-2 1.252198734728e-2 1.468995037640e-2 4.752104012198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988573951973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207873327926e0 4.041371074245e-1 1.690685649748e0 1.129073837993e0 1.349414119721e0 -1.108178998543e-2 7.599158909218e-2 9.454086598982e-2 4.195125701711e-3 1.124642731635e-2 1.287890086006e-2 1.478174529766e-2 4.837044888494e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997511449380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231295769293e0 3.922604847583e-1 1.171948746593e0 1.144139867576e0 1.867225749052e0 1.384854861792e-1 7.309869832105e-2 -6.772587439001e-2 5.073535366559e-3 1.615075482296e-2 1.269049783090e-2 9.032054154687e-3 3.835679821750e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991486471851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215261008568e0 4.024054245457e-1 1.661628828388e0 1.124921934120e0 1.388510325140e0 -5.164253063163e-3 7.669586633014e-2 7.929107132311e-2 3.778118571872e-3 1.144496359894e-2 1.249568062022e-2 1.542654667209e-2 4.790957036824e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.947752766564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.154030780418e0 4.342426286798e-1 1.114392415814e0 1.114858288720e0 1.838649571760e0 1.942910940010e-1 8.851596534649e-2 -4.329320853732e-2 5.401144718694e-3 1.748190698227e-2 1.533402568113e-2 9.574259678635e-3 4.273893301255e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984897674143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205302379737e0 4.072775070808e-1 1.669296241267e0 1.127674794416e0 1.364742695126e0 -5.199364087329e-3 7.895458029274e-2 8.847207109217e-2 4.001708620774e-3 1.141112891414e-2 1.248836585955e-2 1.553108949598e-2 4.944476328774e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983213760016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208089962004e0 4.057655831930e-1 1.678166013986e0 1.120045341955e0 1.371452614489e0 -7.998714786386e-3 7.632437517987e-2 8.403665371230e-2 3.814430231372e-3 1.139252932009e-2 1.251543545948e-2 1.507760432748e-2 4.531930943501e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981402757835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200067364996e0 4.091910390709e-1 1.708091824996e0 1.115641585653e0 1.332368996827e0 -1.261451009578e-2 7.812245012117e-2 1.020629454909e-1 4.129435053568e-3 1.123877779224e-2 1.314665571093e-2 1.507158282387e-2 4.884609395144e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970751630477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188495649568e0 4.167508896053e-1 1.675573524958e0 1.117679764791e0 1.346180340759e0 -3.839149578179e-3 7.950027702866e-2 1.018850987074e-1 4.047411716321e-3 1.159040847738e-2 1.304604572870e-2 1.517980311583e-2 4.661565599540e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964932498161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175309537729e0 4.231971378502e-1 1.675994838096e0 1.113563549198e0 1.337291418224e0 2.477813588010e-4 8.094109686471e-2 1.091802412074e-1 4.054319874103e-3 1.153674292608e-2 1.370294998894e-2 1.516264335435e-2 4.750241489991e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004313955845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237669666675e0 3.884815545230e-1 1.692886989837e0 1.150192296525e0 1.358755190537e0 -1.776712607512e-2 6.999093556285e-2 7.796434412087e-2 3.907364979682e-3 1.095469918311e-2 1.210396552140e-2 1.436908947300e-2 4.804984982115e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979005376732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201000670477e0 4.085147105819e-1 1.154740080998e0 1.127113804934e0 1.853011968986e0 1.600335582125e-1 8.031670850004e-2 -5.485486736561e-2 5.315929556733e-3 1.685087011008e-2 1.361744732693e-2 9.208514377401e-3 4.135980038238e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985729399133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211247672572e0 4.030041716389e-1 1.172017009879e0 1.130129069192e0 1.855040023197e0 1.518568387892e-1 7.565792990307e-2 -6.132447695963e-2 5.247487990955e-3 1.643198168291e-2 1.324184111918e-2 9.212354758974e-3 3.967495368368e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963988057555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173502815291e0 4.237458303073e-1 1.667370589974e0 1.127466950764e0 1.327766944745e0 3.353235263911e-3 8.063354865626e-2 1.105983975412e-1 4.272960003567e-3 1.160712210563e-2 1.367556065771e-2 1.513246429249e-2 4.861637952473e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.082269782582e-2" y3="-1.146589794923e-2" z3="2.556230046310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190719039477e0" y3="6.970163176425e-1" z3="-1.054350755118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153500410116e0" y3="2.144072372929e0" z3="-3.588767512768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.407887331987e-2" y3="2.892859230974e0" z3="4.349562042703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517017526807e0" y3="-1.235885954074e-3" z3="6.188490745511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270402250047e0" y3="6.822508583709e-1" z3="-2.357572652674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278238456294e0" y3="2.195997414904e0" z3="-1.666496507622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518183231238e0" y3="2.871319237403e0" z3="1.420551220521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952646471678e0" y3="1.847529379883e-2" z3="3.127224583950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711797118783e0" y3="7.227528954641e-1" z3="-2.417462480868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689666800429e0" y3="2.146601097357e0" z3="-3.085192022610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909578927836e0" y3="2.894495164137e0" z3="-2.361831199983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379413223789e0" y3="-1.478805229117e-2" z3="-4.725556220128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183006510284e0" y3="6.895960135221e-1" z3="-1.262486484598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215661335428e0" y3="2.141503959026e0" z3="-3.610934657221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402522639418e0" y3="2.873634687434e0" z3="4.313678207218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880991093526e0" y3="-1.692437669101e-2" z3="1.114352443687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650551728154e0" y3="6.867730077742e-1" z3="-2.245105618769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661602446539e0" y3="2.188262309898e0" z3="-7.624303717199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865632961416e0" y3="2.853520664911e0" z3="3.822833191999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230251929154e1" y3="-1.113932687644e-2" z3="2.287877983411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106574320267e1" y3="7.008906612342e-1" z3="2.337068531989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106594238151e1" y3="2.139111760279e0" z3="3.679194458377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227605253836e1" y3="2.862431605417e0" z3="3.982323058631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471797897684e1" y3="1.688143345958e-2" z3="-4.350813369443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351604864145e1" y3="6.940613077556e-1" z3="1.121635424198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346881369976e1" y3="2.150054063513e0" z3="-5.517023444711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473988573792e1" y3="2.904694767649e0" z3="-1.483991159734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724105054088e1" y3="-2.813412167065e-2" z3="-3.579845148541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593424058834e1" y3="7.395115044293e-1" z3="-4.134214176385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599150044247e1" y3="2.170077980184e0" z3="-1.605668619106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719185759370e1" y3="2.838201900492e0" z3="-8.957889681753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969283987667e1" y3="2.643978108388e-2" z3="-8.440320171932e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846568340103e1" y3="7.405496078960e-1" z3="-1.642188443922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842467205464e1" y3="2.117628068156e0" z3="-1.726586841307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965974491782e1" y3="2.881663858851e0" z3="-3.038265694480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.530079994092e-2" y3="4.243504931088e0" z3="3.269753442336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234888517932e0" y3="4.955398263307e0" z3="3.523003503795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230449943761e0" y3="6.381781835390e0" z3="5.207579829663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.417276061639e-3" y3="7.092288199736e0" z3="5.692465422088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497155986386e0" y3="4.272808171214e0" z3="3.701256148292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255769853205e0" y3="4.975461945587e0" z3="4.721294383571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243873233338e0" y3="6.374388627527e0" z3="5.507731056028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477052303507e0" y3="7.109841845855e0" z3="4.225527297012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936338488473e0" y3="4.286035253519e0" z3="1.809315723608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722535184571e0" y3="4.976840786682e0" z3="3.818244504846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731461722352e0" y3="6.400385191681e0" z3="3.508015921522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925977215800e0" y3="7.069253525180e0" z3="9.102582441736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388392096325e0" y3="4.238638826834e0" z3="2.572652750016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152199294076e0" y3="4.961044907927e0" z3="2.348885869800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164147366651e0" y3="6.381366245366e0" z3="1.724976386765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389976826750e0" y3="7.049532103775e0" z3="8.754388510013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845088757789e0" y3="4.255202059411e0" z3="5.533259124845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613341158891e0" y3="4.954859902780e0" z3="4.440994186072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608971378354e0" y3="6.360852093357e0" z3="3.199869090195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849560518618e0" y3="7.052362281812e0" z3="2.888849715862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229689811065e1" y3="4.257177677670e0" z3="5.354558002122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107314942269e1" y3="4.970269107889e0" z3="6.305279860626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105691467344e1" y3="6.392036527970e0" z3="5.061100816368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230454444772e1" y3="7.118688104012e0" z3="4.197754215687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475427981382e1" y3="4.307254250454e0" z3="2.441730954372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354457621219e1" y3="4.985759977077e0" z3="4.624838677560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354238253264e1" y3="6.399242797587e0" z3="4.976683818789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477207361073e1" y3="7.099364085421e0" z3="3.765565857072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721946709290e1" y3="4.270055323134e0" z3="5.123787145210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598565035798e1" y3="4.989354243294e0" z3="1.909860931353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597665381625e1" y3="6.389380625117e0" z3="2.530575575602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684478162e1" y3="7.129928037934e0" z3="-5.182489556897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967812589062e1" y3="4.274025826687e0" z3="1.287847483894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843606093697e1" y3="4.939178904372e0" z3="1.393056024049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848451041800e1" y3="6.385802775186e0" z3="-1.299265901292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968851933777e1" y3="7.107079066427e0" z3="3.651271585149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.570529941925e-2" y3="8.491334736147e0" z3="4.153429337873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224198458299e0" y3="9.223369667459e0" z3="3.835486878402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226202301649e0" y3="1.065702074356e1" z3="2.555931688791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.063652253016e-2" y3="1.137870547922e1" z3="5.010966079561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455076245093e0" y3="8.473844952468e0" z3="2.167577783779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200821195855e0" y3="9.165434149593e0" z3="2.281830896631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217965687450e0" y3="1.063777596367e1" z3="-2.085156931904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488724186722e0" y3="1.135732289563e1" z3="-1.936504360653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897708491494e0" y3="8.456621403208e0" z3="-3.612042158822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630352827666e0" y3="9.202766579125e0" z3="-2.455762891586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685179324124e0" y3="1.065405997877e1" z3="-3.118605743019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913645343811e0" y3="1.133643836141e1" z3="1.107083928049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416384028259e0" y3="8.471870658924e0" z3="-2.407666759228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156571505129e0" y3="9.232497968466e0" z3="-4.082046183757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151712847319e0" y3="1.064735434980e1" z3="-1.420539326211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361346962336e0" y3="1.131666726271e1" z3="1.600106217745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838412940379e0" y3="8.451944945986e0" z3="-1.398667536203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620960082212e0" y3="9.221294064808e0" z3="4.236554762029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612501974189e0" y3="1.059368723047e1" z3="1.154072727259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857274196558e0" y3="1.131242027887e1" z3="1.466289567342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232340815094e1" y3="8.453283613996e0" z3="6.117732097541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111194100171e1" y3="9.192967342543e0" z3="-2.807960906097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108316868577e1" y3="1.064440954855e1" z3="-3.479315802679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228639048282e1" y3="1.134665702135e1" z3="3.459736466648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479632947813e1" y3="8.496934139568e0" z3="1.169310711645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355945205646e1" y3="9.124164210143e0" z3="-2.393282110736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353952568192e1" y3="1.068829383539e1" z3="-2.990260108710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477608775047e1" y3="1.138171041626e1" z3="-2.438002687369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545956656e1" y3="8.561147521585e0" z3="1.979411726019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598731148587e1" y3="9.239770142379e0" z3="9.471486303045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599030481884e1" y3="1.066794951238e1" z3="1.336487871711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722714478246e1" y3="1.134219406330e1" z3="1.144791653053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966389546871e1" y3="8.514275120481e0" z3="3.856311957480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842839426666e1" y3="9.233606630957e0" z3="3.060784296227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842957316575e1" y3="1.065914050379e1" z3="2.927549538561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967440714224e1" y3="1.136631493443e1" z3="2.863135902891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.983883698098e-3" y3="1.275953431477e1" z3="-3.657735158219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204168050376e0" y3="1.350257827369e1" z3="1.217757649883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224952982123e0" y3="1.491046279363e1" z3="5.076284090740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.736165166277e-2" y3="1.564523070712e1" z3="-3.249951236527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493068607799e0" y3="1.275326746938e1" z3="4.625356162279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258316266274e0" y3="1.345018800529e1" z3="-3.034540441094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279427508131e0" y3="1.492871229598e1" z3="-3.588308980610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488844339772e0" y3="1.562830895912e1" z3="8.566454958258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910904936617e0" y3="1.274880539603e1" z3="2.887181899216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688990049574e0" y3="1.346435548631e1" z3="2.116761956725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681110763761e0" y3="1.490266339763e1" z3="2.481849427272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912273985124e0" y3="1.560116894424e1" z3="3.553313256712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372305900823e0" y3="1.273740193633e1" z3="3.279615501878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147091487300e0" y3="1.345307124129e1" z3="3.739080231540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151462040206e0" y3="1.487296990198e1" z3="3.709761484987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379656593505e0" y3="1.554892529753e1" z3="2.589969851797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848413941488e0" y3="1.272280166961e1" z3="2.346818929189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600893200600e0" y3="1.344129371478e1" z3="2.932872174109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583477399824e0" y3="1.484578114508e1" z3="2.189182730556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806694010890e0" y3="1.557266634304e1" z3="-1.511964726911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229652941476e1" y3="1.273805239526e1" z3="2.550214057997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106704577466e1" y3="1.341347475217e1" z3="2.339141943598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109328754157e1" y3="1.483041100595e1" z3="-9.179119707713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233403779596e1" y3="1.556582421760e1" z3="5.600919492871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473132715864e1" y3="1.277869060547e1" z3="1.623264917919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352905142325e1" y3="1.346725217598e1" z3="2.690659830698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352313927615e1" y3="1.490348871375e1" z3="2.406763334846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477146271939e1" y3="1.563589556391e1" z3="3.095128858064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725587631655e1" y3="1.278501314155e1" z3="-8.127802960008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596656881273e1" y3="1.353280686186e1" z3="-2.401447946646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599680269706e1" y3="1.494712633288e1" z3="3.285958847810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721987713993e1" y3="1.562812027424e1" z3="3.944331884532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968529010062e1" y3="1.279110663121e1" z3="2.508042115180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847972405084e1" y3="1.351104748411e1" z3="2.296726989514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846356005304e1" y3="1.490740055791e1" z3="3.226065805887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969290971263e1" y3="1.561714928760e1" z3="2.685269447395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.132783800650e-4" y3="1.710790323654e1" z3="-9.709836082484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231391101453e0" y3="1.777477838591e1" z3="3.074133120637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217896409592e0" y3="1.918695250394e1" z3="3.249072125094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.015617136479e-2" y3="1.988015943843e1" z3="2.346800551214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473156144992e0" y3="1.703016497398e1" z3="2.425839706947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267799078187e0" y3="1.777644217560e1" z3="1.738830028573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263902587794e0" y3="1.915997718995e1" z3="2.635665342060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505098351303e0" y3="1.987206249907e1" z3="2.660358712590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902319245878e0" y3="1.700474974536e1" z3="3.319504917843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703430200143e0" y3="1.773274290002e1" z3="3.690015000112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717846052178e0" y3="1.916177229490e1" z3="3.155661741733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945775472808e0" y3="1.987957016908e1" z3="2.060263771661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398067533843e0" y3="1.697670345095e1" z3="-7.715574443201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120835537486e0" y3="1.772902768617e1" z3="-1.450822625346e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161502121251e0" y3="1.917638383400e1" z3="1.655189318026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382730922298e0" y3="1.985169881706e1" z3="9.266469163291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848611306478e0" y3="1.703076363233e1" z3="2.958975566548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641759423199e0" y3="1.773207149630e1" z3="8.191676230560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629501933117e0" y3="1.912997302539e1" z3="9.613741839871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859553634473e0" y3="1.983356638597e1" z3="1.307074792429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230244375594e1" y3="1.698532407379e1" z3="-2.679231390805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105960642166e1" y3="1.771868838128e1" z3="-2.548974213532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108101471020e1" y3="1.912082288468e1" z3="9.378787606934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231246099150e1" y3="1.984794539694e1" z3="1.230214333472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479248598510e1" y3="1.703204206747e1" z3="2.250122878100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358653556825e1" y3="1.774160107487e1" z3="-1.817985148822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354353984986e1" y3="1.917981688045e1" z3="4.443666375105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475451100711e1" y3="1.987793110045e1" z3="3.499033906284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722477529809e1" y3="1.704661928763e1" z3="4.413539991207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599861322739e1" y3="1.774942659548e1" z3="3.206389008594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600338886789e1" y3="1.916353000935e1" z3="1.193567599862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721453663371e1" y3="1.984195018933e1" z3="6.348028212168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968653730737e1" y3="1.705456080867e1" z3="3.637394399472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845276669179e1" y3="1.776202121079e1" z3="4.327558888080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844390333286e1" y3="1.917132316484e1" z3="2.852336716953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967116768841e1" y3="1.989332820539e1" z3="2.259608211043e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.283615756098e-1" y3="1.654256758161e1" z3="-1.455386564724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673826517523e0" y3="1.729524801008e1" z3="-1.297809852504e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303356988770e1" y3="1.734223994467e1" z3="-1.477241546275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385890607303e0" y3="1.415483696518e1" z3="-1.582760333249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042389524908e1" y3="1.511453823406e1" z3="-1.383618538703e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661150567885e1" y3="1.324528243887e1" z3="-1.305101406649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147183493133e0" y3="9.750213769910e0" z3="-1.350647386847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906000622128e0" y3="8.851790028958e0" z3="-1.582901635589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353149551660e1" y3="9.868746634223e0" z3="-1.477594708650e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.100948885986e0" y3="8.717708950966e0" z3="-1.545483517720e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522485923e1" y3="8.699903679092e0" z3="-1.468375226571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788290329639e1" y3="6.782315465350e0" z3="-1.282259082479e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769456751039e0" y3="2.630006313060e0" z3="-1.576175878323e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.533242830523e0" y3="2.632753839589e0" z3="-1.530928217148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393585135686e1" y3="2.621219983386e0" z3="-1.360257142627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284052405314e0" y3="1.476154353285e0" z3="-1.443990039078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767010117676e0" y3="1.528000632874e0" z3="-1.394359193802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657052080888e1" y3="2.472049156873e-1" z3="-1.616603525915e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0108,-.0115,.0256;-1.1907,.697,-.1054;-1.1535,2.1441,-.3589;.0341,2.8929,.0435;2.517,-.0012,.0619;1.2704,.6823,-.2358;1.2782,2.196,-.1666;2.5182,2.8713,.1421;4.9526,.0185,.0313;3.7118,.7228,-.0242;3.6897,2.1466,-.0309;4.9096,2.8945,-.2362;7.3794,-.0148,-.0473;6.183,.6896,-.1262;6.2157,2.1415,-.3611;7.4025,2.8736,.0431;9.881,-.0169,.1114;8.6506,.6868,-.2245;8.6616,2.1883,-.0762;9.8656,2.8535,.3823;12.3025,-.0111,.2288;11.0657,.7009,.2337;11.0659,2.1391,.3679;12.2761,2.8624,.3982;14.718,.0169,-.0435;13.516,.6941,.1122;13.4688,2.1501,-.0552;14.7399,2.9047,-.1484;17.2411,-.0281,-.358;15.9342,.7395,-.4134;15.9915,2.1701,-.1606;17.1919,2.8382,-.0896;19.6928,.0264,-.0084;18.4657,.7405,-.1642;18.4247,2.1176,-.1727;19.6597,2.8817,-.3038;.0153,4.2435,.327;-1.2349,4.9554,.3523;-1.2304,6.3818,.5208;-.0014,7.0923,.5692;2.4972,4.2728,.3701;1.2558,4.9755,.4721;1.2439,6.3744,.5508;2.4771,7.1098,.4226;4.9363,4.286,.1809;3.7225,4.9768,.3818;3.7315,6.4004,.3508;4.926,7.0693,.091;7.3884,4.2386,.2573;6.1522,4.961,.2349;6.1641,6.3814,.1725;7.39,7.0495,.0875;9.8451,4.2552,.5533;8.6133,4.9549,.4441;8.609,6.3609,.32;9.8496,7.0524,.2889;12.2969,4.2572,.5355;11.0731,4.9703,.6305;11.0569,6.392,.5061;12.3045,7.1187,.4198;14.7543,4.3073,.2442;13.5446,4.9858,.4625;13.5424,6.3992,.4977;14.7721,7.0994,.3766;17.2195,4.2701,.0512;15.9857,4.9894,.191;15.9767,6.3894,.2531;17.1868,7.1299,-.0518;19.6781,4.274,.1288;18.4361,4.9392,.1393;18.4845,6.3858,-.013;19.6885,7.1071,.3651;-.0257,8.4913,.4153;-1.2242,9.2234,.3835;-1.2262,10.657,.2556;-.0206,11.3787,.0501;2.4551,8.4738,.2168;1.2008,9.1654,.0228;1.218,10.6378,-.2085;2.4887,11.3573,-.0194;4.8977,8.4566,-.3612;3.6304,9.2028,-.2456;3.6852,10.6541,-.0312;4.9136,11.3364,.1107;7.4164,8.4719,-.2408;6.1566,9.2325,-.4082;6.1517,10.6474,-.0142;7.3613,11.3167,.16;9.8384,8.4519,-.1399;8.621,9.2213,.0424;8.6125,10.5937,.1154;9.8573,11.3124,.1466;12.3234,8.4533,.0612;11.1119,9.193,-.2808;11.0832,10.6444,-.0348;12.2864,11.3467,.0346;14.7963,8.4969,.1169;13.5595,9.1242,-.2393;13.5395,10.6883,-.299;14.7761,11.3817,-.0244;17.2155,8.5611,.1979;15.9873,9.2398,.0947;15.9903,10.6679,.0134;17.2271,11.3422,.1145;19.6639,8.5143,.3856;18.4284,9.2336,.3061;18.4296,10.6591,.2928;19.6744,11.3663,.2863;-.007,12.7595,-.0366;-1.2042,13.5026,.1218;-1.225,14.9105,.0508;-.0174,15.6452,-.325;2.4931,12.7533,.0463;1.2583,13.4502,-.3035;1.2794,14.9287,-.3588;2.4888,15.6283,.0857;4.9109,12.7488,.2887;3.689,13.4644,.2117;3.6811,14.9027,.2482;4.9123,15.6012,.3553;7.3723,12.7374,.328;6.1471,13.4531,.3739;6.1515,14.873,.371;7.3797,15.5489,.259;9.8484,12.7228,.2347;8.6009,13.4413,.2933;8.5835,14.8458,.2189;9.8067,15.5727,-.1512;12.2965,12.7381,.255;11.067,13.4135,.2339;11.0933,14.8304,-.0918;12.334,15.5658,.056;14.7313,12.7787,.1623;13.5291,13.4673,.2691;13.5231,14.9035,.2407;14.7715,15.6359,.3095;17.2559,12.785,-.0813;15.9666,13.5328,-.024;15.9968,14.9471,.3286;17.2199,15.6281,.3944;19.6853,12.7911,.2508;18.4797,13.511,.2297;18.4636,14.9074,.3226;19.6929,15.6171,.2685;.0002,17.1079,-.0971;-1.2314,17.7748,.3074;-1.2179,19.187,.3249;.0202,19.8802,.2347;2.4732,17.0302,.2426;1.2678,17.7764,.1739;1.2639,19.16,.2636;2.5051,19.8721,.266;4.9023,17.0047,.332;3.7034,17.7327,.369;3.7178,19.1618,.3156;4.9458,19.8796,.206;7.3981,16.9767,-.0772;6.1208,17.729,-.0015;6.1615,19.1764,.1655;7.3827,19.8517,.0927;9.8486,17.0308,.0296;8.6418,17.7321,.0819;8.6295,19.13,.0961;9.8596,19.8336,.1307;12.3024,16.9853,-.2679;11.0596,17.7187,-.0255;11.081,19.1208,.0938;12.3125,19.8479,.123;14.7925,17.032,.225;13.5865,17.7416,-.1818;13.5435,19.1798,.0444;14.7545,19.8779,.035;17.2248,17.0466,.4414;15.9986,17.7494,.3206;16.0034,19.1635,.1194;17.2145,19.842,.0635;19.6865,17.0546,.3637;18.4528,17.762,.4328;18.4439,19.1713,.2852;19.6712,19.8933,.226;-.1284,16.5426,-1.4554;6.6738,17.2952,-1.2978;13.0336,17.3422,-1.4772;1.3859,14.1548,-1.5828;10.4239,15.1145,-1.3836;16.6115,13.2453,-1.3051;1.1472,9.7502,-1.3506;6.906,8.8518,-1.5829;13.5315,9.8687,-1.4776;4.1009,8.7177,-1.5455;10.4352,8.6999,-1.4684;17.8829,6.7823,-1.2823;-1.7695,2.63,-1.5762;5.5332,2.6328,-1.5309;13.9359,2.6212,-1.3603;1.2841,1.4762,-1.444;8.767,1.528,-1.3944;16.5705,.2472,-1.6166;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="162">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.082269782582e-2" y3="-1.146589794923e-2" z3="2.556230046310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190719039477e0" y3="6.970163176425e-1" z3="-1.054350755118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153500410116e0" y3="2.144072372929e0" z3="-3.588767512768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.407887331987e-2" y3="2.892859230974e0" z3="4.349562042703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517017526807e0" y3="-1.235885954074e-3" z3="6.188490745511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270402250047e0" y3="6.822508583709e-1" z3="-2.357572652674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278238456294e0" y3="2.195997414904e0" z3="-1.666496507622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518183231238e0" y3="2.871319237403e0" z3="1.420551220521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952646471678e0" y3="1.847529379883e-2" z3="3.127224583950e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711797118783e0" y3="7.227528954641e-1" z3="-2.417462480868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689666800429e0" y3="2.146601097357e0" z3="-3.085192022610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909578927836e0" y3="2.894495164137e0" z3="-2.361831199983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379413223789e0" y3="-1.478805229117e-2" z3="-4.725556220128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183006510284e0" y3="6.895960135221e-1" z3="-1.262486484598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215661335428e0" y3="2.141503959026e0" z3="-3.610934657221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402522639418e0" y3="2.873634687434e0" z3="4.313678207218e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880991093526e0" y3="-1.692437669101e-2" z3="1.114352443687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650551728154e0" y3="6.867730077742e-1" z3="-2.245105618769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661602446539e0" y3="2.188262309898e0" z3="-7.624303717199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865632961416e0" y3="2.853520664911e0" z3="3.822833191999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230251929154e1" y3="-1.113932687644e-2" z3="2.287877983411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106574320267e1" y3="7.008906612342e-1" z3="2.337068531989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106594238151e1" y3="2.139111760279e0" z3="3.679194458377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227605253836e1" y3="2.862431605417e0" z3="3.982323058631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471797897684e1" y3="1.688143345958e-2" z3="-4.350813369443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351604864145e1" y3="6.940613077556e-1" z3="1.121635424198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346881369976e1" y3="2.150054063513e0" z3="-5.517023444711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473988573792e1" y3="2.904694767649e0" z3="-1.483991159734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724105054088e1" y3="-2.813412167065e-2" z3="-3.579845148541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593424058834e1" y3="7.395115044293e-1" z3="-4.134214176385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599150044247e1" y3="2.170077980184e0" z3="-1.605668619106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719185759370e1" y3="2.838201900492e0" z3="-8.957889681753e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969283987667e1" y3="2.643978108388e-2" z3="-8.440320171932e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846568340103e1" y3="7.405496078960e-1" z3="-1.642188443922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842467205464e1" y3="2.117628068156e0" z3="-1.726586841307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965974491782e1" y3="2.881663858851e0" z3="-3.038265694480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.530079994092e-2" y3="4.243504931088e0" z3="3.269753442336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234888517932e0" y3="4.955398263307e0" z3="3.523003503795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230449943761e0" y3="6.381781835390e0" z3="5.207579829663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.417276061639e-3" y3="7.092288199736e0" z3="5.692465422088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497155986386e0" y3="4.272808171214e0" z3="3.701256148292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255769853205e0" y3="4.975461945587e0" z3="4.721294383571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243873233338e0" y3="6.374388627527e0" z3="5.507731056028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477052303507e0" y3="7.109841845855e0" z3="4.225527297012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936338488473e0" y3="4.286035253519e0" z3="1.809315723608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722535184571e0" y3="4.976840786682e0" z3="3.818244504846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731461722352e0" y3="6.400385191681e0" z3="3.508015921522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925977215800e0" y3="7.069253525180e0" z3="9.102582441736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388392096325e0" y3="4.238638826834e0" z3="2.572652750016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152199294076e0" y3="4.961044907927e0" z3="2.348885869800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164147366651e0" y3="6.381366245366e0" z3="1.724976386765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389976826750e0" y3="7.049532103775e0" z3="8.754388510013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845088757789e0" y3="4.255202059411e0" z3="5.533259124845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613341158891e0" y3="4.954859902780e0" z3="4.440994186072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608971378354e0" y3="6.360852093357e0" z3="3.199869090195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849560518618e0" y3="7.052362281812e0" z3="2.888849715862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229689811065e1" y3="4.257177677670e0" z3="5.354558002122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107314942269e1" y3="4.970269107889e0" z3="6.305279860626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105691467344e1" y3="6.392036527970e0" z3="5.061100816368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230454444772e1" y3="7.118688104012e0" z3="4.197754215687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475427981382e1" y3="4.307254250454e0" z3="2.441730954372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354457621219e1" y3="4.985759977077e0" z3="4.624838677560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354238253264e1" y3="6.399242797587e0" z3="4.976683818789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477207361073e1" y3="7.099364085421e0" z3="3.765565857072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721946709290e1" y3="4.270055323134e0" z3="5.123787145210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598565035798e1" y3="4.989354243294e0" z3="1.909860931353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597665381625e1" y3="6.389380625117e0" z3="2.530575575602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684478162e1" y3="7.129928037934e0" z3="-5.182489556897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967812589062e1" y3="4.274025826687e0" z3="1.287847483894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843606093697e1" y3="4.939178904372e0" z3="1.393056024049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848451041800e1" y3="6.385802775186e0" z3="-1.299265901292e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968851933777e1" y3="7.107079066427e0" z3="3.651271585149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.570529941925e-2" y3="8.491334736147e0" z3="4.153429337873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224198458299e0" y3="9.223369667459e0" z3="3.835486878402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226202301649e0" y3="1.065702074356e1" z3="2.555931688791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.063652253016e-2" y3="1.137870547922e1" z3="5.010966079561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455076245093e0" y3="8.473844952468e0" z3="2.167577783779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200821195855e0" y3="9.165434149593e0" z3="2.281830896631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217965687450e0" y3="1.063777596367e1" z3="-2.085156931904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488724186722e0" y3="1.135732289563e1" z3="-1.936504360653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897708491494e0" y3="8.456621403208e0" z3="-3.612042158822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630352827666e0" y3="9.202766579125e0" z3="-2.455762891586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685179324124e0" y3="1.065405997877e1" z3="-3.118605743019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913645343811e0" y3="1.133643836141e1" z3="1.107083928049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416384028259e0" y3="8.471870658924e0" z3="-2.407666759228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156571505129e0" y3="9.232497968466e0" z3="-4.082046183757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151712847319e0" y3="1.064735434980e1" z3="-1.420539326211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361346962336e0" y3="1.131666726271e1" z3="1.600106217745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838412940379e0" y3="8.451944945986e0" z3="-1.398667536203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620960082212e0" y3="9.221294064808e0" z3="4.236554762029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612501974189e0" y3="1.059368723047e1" z3="1.154072727259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857274196558e0" y3="1.131242027887e1" z3="1.466289567342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232340815094e1" y3="8.453283613996e0" z3="6.117732097541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111194100171e1" y3="9.192967342543e0" z3="-2.807960906097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108316868577e1" y3="1.064440954855e1" z3="-3.479315802679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228639048282e1" y3="1.134665702135e1" z3="3.459736466648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479632947813e1" y3="8.496934139568e0" z3="1.169310711645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355945205646e1" y3="9.124164210143e0" z3="-2.393282110736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353952568192e1" y3="1.068829383539e1" z3="-2.990260108710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477608775047e1" y3="1.138171041626e1" z3="-2.438002687369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545956656e1" y3="8.561147521585e0" z3="1.979411726019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598731148587e1" y3="9.239770142379e0" z3="9.471486303045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599030481884e1" y3="1.066794951238e1" z3="1.336487871711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722714478246e1" y3="1.134219406330e1" z3="1.144791653053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966389546871e1" y3="8.514275120481e0" z3="3.856311957480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842839426666e1" y3="9.233606630957e0" z3="3.060784296227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842957316575e1" y3="1.065914050379e1" z3="2.927549538561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967440714224e1" y3="1.136631493443e1" z3="2.863135902891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.983883698098e-3" y3="1.275953431477e1" z3="-3.657735158219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204168050376e0" y3="1.350257827369e1" z3="1.217757649883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224952982123e0" y3="1.491046279363e1" z3="5.076284090740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.736165166277e-2" y3="1.564523070712e1" z3="-3.249951236527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493068607799e0" y3="1.275326746938e1" z3="4.625356162279e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258316266274e0" y3="1.345018800529e1" z3="-3.034540441094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279427508131e0" y3="1.492871229598e1" z3="-3.588308980610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488844339772e0" y3="1.562830895912e1" z3="8.566454958258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910904936617e0" y3="1.274880539603e1" z3="2.887181899216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688990049574e0" y3="1.346435548631e1" z3="2.116761956725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681110763761e0" y3="1.490266339763e1" z3="2.481849427272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912273985124e0" y3="1.560116894424e1" z3="3.553313256712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372305900823e0" y3="1.273740193633e1" z3="3.279615501878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147091487300e0" y3="1.345307124129e1" z3="3.739080231540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151462040206e0" y3="1.487296990198e1" z3="3.709761484987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379656593505e0" y3="1.554892529753e1" z3="2.589969851797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848413941488e0" y3="1.272280166961e1" z3="2.346818929189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600893200600e0" y3="1.344129371478e1" z3="2.932872174109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583477399824e0" y3="1.484578114508e1" z3="2.189182730556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806694010890e0" y3="1.557266634304e1" z3="-1.511964726911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229652941476e1" y3="1.273805239526e1" z3="2.550214057997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106704577466e1" y3="1.341347475217e1" z3="2.339141943598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109328754157e1" y3="1.483041100595e1" z3="-9.179119707713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233403779596e1" y3="1.556582421760e1" z3="5.600919492871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473132715864e1" y3="1.277869060547e1" z3="1.623264917919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352905142325e1" y3="1.346725217598e1" z3="2.690659830698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352313927615e1" y3="1.490348871375e1" z3="2.406763334846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477146271939e1" y3="1.563589556391e1" z3="3.095128858064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725587631655e1" y3="1.278501314155e1" z3="-8.127802960008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596656881273e1" y3="1.353280686186e1" z3="-2.401447946646e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599680269706e1" y3="1.494712633288e1" z3="3.285958847810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721987713993e1" y3="1.562812027424e1" z3="3.944331884532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968529010062e1" y3="1.279110663121e1" z3="2.508042115180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847972405084e1" y3="1.351104748411e1" z3="2.296726989514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846356005304e1" y3="1.490740055791e1" z3="3.226065805887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969290971263e1" y3="1.561714928760e1" z3="2.685269447395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.132783800650e-4" y3="1.710790323654e1" z3="-9.709836082484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231391101453e0" y3="1.777477838591e1" z3="3.074133120637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217896409592e0" y3="1.918695250394e1" z3="3.249072125094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.015617136479e-2" y3="1.988015943843e1" z3="2.346800551214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473156144992e0" y3="1.703016497398e1" z3="2.425839706947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267799078187e0" y3="1.777644217560e1" z3="1.738830028573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263902587794e0" y3="1.915997718995e1" z3="2.635665342060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505098351303e0" y3="1.987206249907e1" z3="2.660358712590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902319245878e0" y3="1.700474974536e1" z3="3.319504917843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703430200143e0" y3="1.773274290002e1" z3="3.690015000112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717846052178e0" y3="1.916177229490e1" z3="3.155661741733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945775472808e0" y3="1.987957016908e1" z3="2.060263771661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398067533843e0" y3="1.697670345095e1" z3="-7.715574443201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120835537486e0" y3="1.772902768617e1" z3="-1.450822625346e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161502121251e0" y3="1.917638383400e1" z3="1.655189318026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382730922298e0" y3="1.985169881706e1" z3="9.266469163291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848611306478e0" y3="1.703076363233e1" z3="2.958975566548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641759423199e0" y3="1.773207149630e1" z3="8.191676230560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629501933117e0" y3="1.912997302539e1" z3="9.613741839871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859553634473e0" y3="1.983356638597e1" z3="1.307074792429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230244375594e1" y3="1.698532407379e1" z3="-2.679231390805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105960642166e1" y3="1.771868838128e1" z3="-2.548974213532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108101471020e1" y3="1.912082288468e1" z3="9.378787606934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231246099150e1" y3="1.984794539694e1" z3="1.230214333472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479248598510e1" y3="1.703204206747e1" z3="2.250122878100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358653556825e1" y3="1.774160107487e1" z3="-1.817985148822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354353984986e1" y3="1.917981688045e1" z3="4.443666375105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475451100711e1" y3="1.987793110045e1" z3="3.499033906284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722477529809e1" y3="1.704661928763e1" z3="4.413539991207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599861322739e1" y3="1.774942659548e1" z3="3.206389008594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600338886789e1" y3="1.916353000935e1" z3="1.193567599862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721453663371e1" y3="1.984195018933e1" z3="6.348028212168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968653730737e1" y3="1.705456080867e1" z3="3.637394399472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845276669179e1" y3="1.776202121079e1" z3="4.327558888080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844390333286e1" y3="1.917132316484e1" z3="2.852336716953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967116768841e1" y3="1.989332820539e1" z3="2.259608211043e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.283615756098e-1" y3="1.654256758161e1" z3="-1.455386564724e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673826517523e0" y3="1.729524801008e1" z3="-1.297809852504e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303356988770e1" y3="1.734223994467e1" z3="-1.477241546275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385890607303e0" y3="1.415483696518e1" z3="-1.582760333249e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042389524908e1" y3="1.511453823406e1" z3="-1.383618538703e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661150567885e1" y3="1.324528243887e1" z3="-1.305101406649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147183493133e0" y3="9.750213769910e0" z3="-1.350647386847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906000622128e0" y3="8.851790028958e0" z3="-1.582901635589e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353149551660e1" y3="9.868746634223e0" z3="-1.477594708650e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.100948885986e0" y3="8.717708950966e0" z3="-1.545483517720e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522485923e1" y3="8.699903679092e0" z3="-1.468375226571e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788290329639e1" y3="6.782315465350e0" z3="-1.282259082479e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769456751039e0" y3="2.630006313060e0" z3="-1.576175878323e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.533242830523e0" y3="2.632753839589e0" z3="-1.530928217148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393585135686e1" y3="2.621219983386e0" z3="-1.360257142627e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284052405314e0" y3="1.476154353285e0" z3="-1.443990039078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767010117676e0" y3="1.528000632874e0" z3="-1.394359193802e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657052080888e1" y3="2.472049156873e-1" z3="-1.616603525915e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0108,-.0115,.0256;-1.1907,.697,-.1054;-1.1535,2.1441,-.3589;.0341,2.8929,.0435;2.517,-.0012,.0619;1.2704,.6823,-.2358;1.2782,2.196,-.1666;2.5182,2.8713,.1421;4.9526,.0185,.0313;3.7118,.7228,-.0242;3.6897,2.1466,-.0309;4.9096,2.8945,-.2362;7.3794,-.0148,-.0473;6.183,.6896,-.1262;6.2157,2.1415,-.3611;7.4025,2.8736,.0431;9.881,-.0169,.1114;8.6506,.6868,-.2245;8.6616,2.1883,-.0762;9.8656,2.8535,.3823;12.3025,-.0111,.2288;11.0657,.7009,.2337;11.0659,2.1391,.3679;12.2761,2.8624,.3982;14.718,.0169,-.0435;13.516,.6941,.1122;13.4688,2.1501,-.0552;14.7399,2.9047,-.1484;17.2411,-.0281,-.358;15.9342,.7395,-.4134;15.9915,2.1701,-.1606;17.1919,2.8382,-.0896;19.6928,.0264,-.0084;18.4657,.7405,-.1642;18.4247,2.1176,-.1727;19.6597,2.8817,-.3038;.0153,4.2435,.327;-1.2349,4.9554,.3523;-1.2304,6.3818,.5208;-.0014,7.0923,.5692;2.4972,4.2728,.3701;1.2558,4.9755,.4721;1.2439,6.3744,.5508;2.4771,7.1098,.4226;4.9363,4.286,.1809;3.7225,4.9768,.3818;3.7315,6.4004,.3508;4.926,7.0693,.091;7.3884,4.2386,.2573;6.1522,4.961,.2349;6.1641,6.3814,.1725;7.39,7.0495,.0875;9.8451,4.2552,.5533;8.6133,4.9549,.4441;8.609,6.3609,.32;9.8496,7.0524,.2889;12.2969,4.2572,.5355;11.0731,4.9703,.6305;11.0569,6.392,.5061;12.3045,7.1187,.4198;14.7543,4.3073,.2442;13.5446,4.9858,.4625;13.5424,6.3992,.4977;14.7721,7.0994,.3766;17.2195,4.2701,.0512;15.9857,4.9894,.191;15.9767,6.3894,.2531;17.1868,7.1299,-.0518;19.6781,4.274,.1288;18.4361,4.9392,.1393;18.4845,6.3858,-.013;19.6885,7.1071,.3651;-.0257,8.4913,.4153;-1.2242,9.2234,.3835;-1.2262,10.657,.2556;-.0206,11.3787,.0501;2.4551,8.4738,.2168;1.2008,9.1654,.0228;1.218,10.6378,-.2085;2.4887,11.3573,-.0194;4.8977,8.4566,-.3612;3.6304,9.2028,-.2456;3.6852,10.6541,-.0312;4.9136,11.3364,.1107;7.4164,8.4719,-.2408;6.1566,9.2325,-.4082;6.1517,10.6474,-.0142;7.3613,11.3167,.16;9.8384,8.4519,-.1399;8.621,9.2213,.0424;8.6125,10.5937,.1154;9.8573,11.3124,.1466;12.3234,8.4533,.0612;11.1119,9.193,-.2808;11.0832,10.6444,-.0348;12.2864,11.3467,.0346;14.7963,8.4969,.1169;13.5595,9.1242,-.2393;13.5395,10.6883,-.299;14.7761,11.3817,-.0244;17.2155,8.5611,.1979;15.9873,9.2398,.0947;15.9903,10.6679,.0134;17.2271,11.3422,.1145;19.6639,8.5143,.3856;18.4284,9.2336,.3061;18.4296,10.6591,.2928;19.6744,11.3663,.2863;-.007,12.7595,-.0366;-1.2042,13.5026,.1218;-1.225,14.9105,.0508;-.0174,15.6452,-.325;2.4931,12.7533,.0463;1.2583,13.4502,-.3035;1.2794,14.9287,-.3588;2.4888,15.6283,.0857;4.9109,12.7488,.2887;3.689,13.4644,.2117;3.6811,14.9027,.2482;4.9123,15.6012,.3553;7.3723,12.7374,.328;6.1471,13.4531,.3739;6.1515,14.873,.371;7.3797,15.5489,.259;9.8484,12.7228,.2347;8.6009,13.4413,.2933;8.5835,14.8458,.2189;9.8067,15.5727,-.1512;12.2965,12.7381,.255;11.067,13.4135,.2339;11.0933,14.8304,-.0918;12.334,15.5658,.056;14.7313,12.7787,.1623;13.5291,13.4673,.2691;13.5231,14.9035,.2407;14.7715,15.6359,.3095;17.2559,12.785,-.0813;15.9666,13.5328,-.024;15.9968,14.9471,.3286;17.2199,15.6281,.3944;19.6853,12.7911,.2508;18.4797,13.511,.2297;18.4636,14.9074,.3226;19.6929,15.6171,.2685;.0002,17.1079,-.0971;-1.2314,17.7748,.3074;-1.2179,19.187,.3249;.0202,19.8802,.2347;2.4732,17.0302,.2426;1.2678,17.7764,.1739;1.2639,19.16,.2636;2.5051,19.8721,.266;4.9023,17.0047,.332;3.7034,17.7327,.369;3.7178,19.1618,.3156;4.9458,19.8796,.206;7.3981,16.9767,-.0772;6.1208,17.729,-.0015;6.1615,19.1764,.1655;7.3827,19.8517,.0927;9.8486,17.0308,.0296;8.6418,17.7321,.0819;8.6295,19.13,.0961;9.8596,19.8336,.1307;12.3024,16.9853,-.2679;11.0596,17.7187,-.0255;11.081,19.1208,.0938;12.3125,19.8479,.123;14.7925,17.032,.225;13.5865,17.7416,-.1818;13.5435,19.1798,.0444;14.7545,19.8779,.035;17.2248,17.0466,.4414;15.9986,17.7494,.3206;16.0034,19.1635,.1194;17.2145,19.842,.0635;19.6865,17.0546,.3637;18.4528,17.762,.4328;18.4439,19.1713,.2852;19.6712,19.8933,.226;-.1284,16.5426,-1.4554;6.6738,17.2952,-1.2978;13.0336,17.3422,-1.4772;1.3859,14.1548,-1.5828;10.4239,15.1145,-1.3836;16.6115,13.2453,-1.3051;1.1472,9.7502,-1.3506;6.906,8.8518,-1.5829;13.5315,9.8687,-1.4776;4.1009,8.7177,-1.5455;10.4352,8.6999,-1.4684;17.8829,6.7823,-1.2823;-1.7695,2.63,-1.5762;5.5332,2.6328,-1.5309;13.9359,2.6212,-1.3603;1.2841,1.4762,-1.444;8.767,1.528,-1.3944;16.5705,.2472,-1.6166;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6212286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6026981</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0235360</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6611077</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6056862</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0497862</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6175265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6070423</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303065</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6178061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6113708</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0313620</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6174515</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6141959</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297155</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6172566</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6151400</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290842</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6173306</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6160133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290243</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6173367</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6164319</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289923</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6173044</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6169279</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290102</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.616912</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.114667762313e-2 1.655685631509e-2 -7.742660807852e-3 1.479016198612e-2 -1.226781443623e-2 -3.802037057705e-3 1.452190729466e-2 -2.880633473207e-2 -4.242732438382e-3 -1.074217917375e-2 -8.488336399575e-3 -1.532541620516e-3 2.584401267389e-3 -5.891833848097e-3 -1.363859156032e-2 -1.191181780773e-2 -2.589775120828e-3 -2.971160138965e-3 -9.109740515957e-3 4.371913283823e-4 -6.554506644334e-3 1.780648234749e-2 9.985464106058e-3 -7.369988638410e-3 -8.258632486113e-4 1.895550719955e-2 -2.098982207874e-2 -1.521333667281e-2 1.986570582122e-2 3.245366494884e-3 -2.768172395456e-2 -1.437667204253e-2 5.568966775732e-3 6.371087136122e-3 -1.475467351748e-2 2.647059092679e-2 -1.501668011003e-2 1.033954650467e-2 -1.086820821764e-2 5.981996780693e-3 1.131995652892e-3 -2.094265528272e-2 1.672947776293e-2 1.920740935207e-2 1.799727031153e-2 -3.774545988825e-4 -6.436628791805e-3 -7.661355665136e-3 3.762604460385e-2 1.826754225809e-2 
1.954711867599e-2 -2.452238327747e-2 -3.330645499922e-2 2.790019209770e-2 -1.038067363033e-2 4.846889621989e-3 -2.381135028579e-4 -4.693205030079e-3 8.565417296623e-3 8.703046676345e-3 -4.377697256349e-3 3.284176595019e-2 3.247604864040e-3 1.331759395106e-2 -8.744915564531e-3 -8.251929473843e-3 -5.428752021065e-3 -3.732545729401e-3 -1.734973034182e-3 -1.085151571620e-2 9.151740784101e-3 -4.870016863643e-3 -3.016443648605e-3 7.154169289937e-3 -5.472614788625e-3 -1.462023290716e-2 6.403436140963e-3 -1.799747240131e-2 4.062305788266e-2 -4.974733535747e-3 -2.951488827306e-2 -2.208037571599e-3 -7.941444730818e-3 1.201229665258e-2 -1.494133543405e-2 -2.361391834218e-3 -4.721460826534e-3 1.840945052940e-2 -1.433467668059e-2 5.991176223252e-3 7.859413480629e-3 1.488426182222e-2 -1.980583327156e-2 -1.569041738647e-2 -1.912138092585e-2 -8.651615859193e-3 1.421018741275e-2 -2.582390368238e-3 6.154078350383e-3 1.038569943320e-2 -1.361411530552e-2 -1.195901646767e-3 1.004792290198e-2 3.374716382860e-2 -9.551631852403e-3 
-2.250777306561e-2 3.097940762840e-3 -6.969722150326e-3 -3.831478457148e-3 1.398153183998e-2 4.618050219340e-3 -8.850464697308e-3 7.057107089503e-3 -7.405075250854e-3 -3.415949809250e-2 8.009138440742e-3 -8.461863415429e-3 3.965316615272e-2 -8.686052308468e-3 1.482673718610e-2 2.716768164300e-3 1.670134434900e-3 -5.875780019645e-3 1.559192804540e-2 4.670150552087e-3 -3.198925399734e-2 -1.011321024266e-2 -1.183691769210e-2 -1.282717157927e-2 2.274196932554e-2 8.502674706606e-3 -1.202265091082e-2 -6.538043131985e-3 5.773703907500e-3 1.892241502240e-2 -6.543220006695e-3 9.257920419019e-4 -1.303103783904e-2 -8.035962605115e-3 4.234847770531e-3 -2.521925264017e-2 2.455209743423e-2 -1.026930505479e-2 -1.187907733313e-3 5.827551902652e-3 1.645355553958e-3 8.931488678381e-3 -7.221828596555e-3 -1.655030510042e-2 2.464031376811e-2 1.530845930040e-2 2.208442184769e-2 2.893470461362e-2 7.235830753175e-3 5.532869769536e-3 1.041376188013e-2 -1.076322875391e-2 3.949428707497e-3 -1.043241125575e-2 -6.452757026345e-4 
-1.243469331112e-2 -5.889845652298e-3 1.370362562909e-2 1.200067651175e-2 1.015406503127e-2 -5.187957368066e-3 -9.375303033150e-3 -9.026936224692e-3 -2.805553374491e-3 6.018273977700e-3 7.477866937849e-3 3.535788999460e-3 3.177048703067e-2 1.631905133788e-3 -1.604145248666e-2 -1.267551088467e-2 -2.706487788212e-3 -9.040477342701e-3 -1.390069690593e-3 7.647929073473e-3 -2.086564589724e-2 -5.631551886680e-3 -1.760039464166e-2 1.094927228174e-2 -2.662883970851e-3 3.942254102786e-4 4.503690134271e-3 -3.466261789936e-2 4.028702106484e-3 -1.492406533445e-2 1.603113590545e-2 -3.521600798462e-3 1.333129610889e-2 1.409839322636e-2 9.988764226607e-3 -2.513419456151e-2 7.012168815669e-3 -5.436942049447e-3 3.610240555449e-2 -3.070851552509e-2 -1.771653296762e-2 5.091796272549e-3 1.562014114636e-2 1.337909172031e-2 -3.171486024314e-3 -1.812874382248e-2 -9.314924121279e-3 2.853647160294e-3 -8.703272043638e-3 8.495990562299e-3 1.037519769198e-2 -1.174892170756e-2 9.096885250051e-3 6.578182427296e-3 1.079692746029e-2 
1.028556513040e-2 -1.398405363670e-2 1.258692840645e-2 -1.695818809519e-2 -4.646547261986e-3 -1.212655629702e-2 -8.534502678631e-3 -9.297215226053e-3 -1.306399588100e-2 1.784730428179e-2 -3.020725818496e-3 1.126381936248e-2 1.004725681565e-2 -2.234846971222e-2 1.911034447420e-2 6.770112238748e-3 1.288456108409e-2 1.603100184865e-3 -6.873682918174e-3 -7.464018521542e-3 -8.260247745465e-3 -2.550394885449e-3 1.291149780604e-2 1.842752925400e-2 1.933098713965e-3 1.244811462513e-3 7.380024479748e-3 9.828094794807e-3 1.287294866923e-2 5.547227866017e-3 -2.658318659728e-3 3.614461515039e-2 -3.904955326815e-2 -1.441239233324e-2 -1.697539688394e-2 3.641162041862e-2 -2.486281567872e-3 -1.083118698827e-2 9.660269013033e-3 -1.564457785992e-2 7.554887270325e-3 4.569647959836e-4 2.818097177999e-3 -1.004946726165e-3 -4.909909991058e-3 -1.188241009323e-3 1.510787908824e-4 -2.475319040767e-3 2.758612057216e-3 8.887698533715e-3 -1.480127584828e-2 -1.640081045785e-2 -8.116627510222e-3 6.179044095377e-3 -1.797259838551e-2 
-1.543286565777e-2 -8.081073551408e-3 -1.923659732904e-3 2.084892804458e-2 -6.964602197921e-3 -1.459152749021e-2 3.341156784327e-3 2.181427016865e-2 2.329747309659e-3 2.292574654505e-3 -2.889490403386e-2 -2.613694468591e-2 -2.384304551307e-2 -3.383816167797e-2 -3.870741118766e-3 2.138602284855e-2 -4.650175943168e-3 1.182984596731e-2 1.032106065024e-3 2.528928333675e-2 1.101895700622e-2 -1.109425736201e-2 6.099554995760e-3 -1.174192117645e-2 -5.421899701727e-3 -2.555626009901e-3 6.006990746556e-3 1.604070527694e-2 3.507222758938e-3 2.512983646256e-2 1.299995644162e-2 -1.860436024428e-4 7.755906253678e-3 -1.110570240107e-2 7.176573475883e-3 1.560152958441e-2 1.710623163408e-2 -1.834042028881e-2 1.116828028167e-2 -2.239444441850e-2 2.414579779204e-2 1.472471970384e-2 -4.243871316117e-4 -4.201804657290e-3 8.538562167672e-3 -2.405557413747e-2 -8.804389205948e-3 1.269692364055e-2 2.773931976841e-2 -2.874827798524e-2 -4.846886420622e-3 -1.604753849748e-2 3.879533392647e-2 -6.283240353999e-3 9.702649209864e-4 
-3.970377746534e-2 5.036787289777e-3 2.215637849733e-2 -1.411785274206e-2 9.952257036637e-3 -2.689118579173e-2 -9.326658801424e-3 8.011982986806e-3 1.572819245112e-3 1.887212840263e-3 8.686465905695e-3 -9.907903293665e-3 1.792980339489e-3 1.403165929009e-2 3.437878824829e-3 1.800066134841e-2 2.078167317384e-2 -1.057483906407e-2 6.536185197624e-3 9.930609621146e-3 -3.754644124416e-3 4.133968742721e-3 -9.554288704035e-4 2.147669925672e-2 -1.818358168326e-2 -2.407099960602e-2 -3.671669488786e-3 8.272082357400e-3 -1.603760664096e-2 7.740729023562e-3 -4.080842312241e-3 -1.718219152542e-2 1.167712553487e-2 7.533479539604e-3 -1.516942038166e-2 9.536889868788e-3 6.365388506823e-3 -2.396042545486e-3 4.017799463367e-4 1.535213315577e-2 -1.856160570183e-2 -7.374121018984e-3 -5.756380378717e-3 5.373787343741e-3 -2.358345271386e-2 6.051247132559e-3 -1.483425898954e-2 -1.546997926191e-2 1.057789529574e-2 -2.799151344210e-3 -3.293433621699e-2 3.852550239837e-3 2.002998414747e-3 2.431590101332e-2 -2.664580848191e-2 
-2.019110419339e-2 5.759123528270e-3 1.528316178046e-2 -1.192222261807e-3 -2.597249451547e-2 1.390913909089e-2 5.643921387822e-4 2.567823236576e-3 -4.457163815926e-3 -1.174279799281e-2 -1.619291253011e-2 1.505045623566e-2 -8.635637341202e-3 2.100200213071e-2 2.078262583684e-3 3.726818583229e-3 -5.137871854066e-3 -4.435228994630e-3 -2.595322811288e-4 1.669219805661e-2 -1.538060286464e-3 -1.821063957153e-2 2.875032490006e-3 1.638234080896e-2 -2.497006890567e-2 -9.183509190240e-3 -2.285664927415e-2 4.963082355383e-3 1.468599673548e-2 -1.455436856267e-2 1.933912351603e-3 -4.205598969203e-3 1.009177391940e-2 5.253716085950e-3 1.321609013056e-2 -8.779257525423e-3 -2.185719670157e-2 -1.523282233730e-2 -1.030922452916e-2 -1.081496218176e-2 -1.610844205157e-2 -3.116286541284e-2 1.481116168055e-2 -1.461943414627e-2 1.211574621790e-2 1.461447095607e-2 1.263425361553e-2 -5.033692554573e-3 -1.115560923674e-2 -1.077553332957e-2 2.237302887556e-2 1.755724728916e-2 6.153335564505e-3 -7.343770489564e-3 1.550442378375e-2 
-3.543323717185e-3 -1.045027398119e-3 1.682706460731e-3 -1.399116537788e-2 6.482835312208e-3 -5.344946365237e-3 -4.106286217412e-3 -2.488396745260e-3 -1.099713234113e-2 -6.711878818464e-3 1.085801768591e-2 1.822505379344e-2 -3.350761571998e-3 -7.176311403926e-3 1.147895101025e-2 5.117478775639e-3 -6.763933331165e-3 1.009990423722e-2 -1.644206921324e-2 6.510736283152e-3 1.331201149219e-3 -1.891927562447e-2 1.790373057665e-2 -1.341092465145e-2 3.505881401018e-2 8.329753756392e-3 1.606347743818e-2 8.106061404449e-3 -1.273733812963e-2 3.485682045294e-3 -1.692682984153e-2 -1.140931851173e-2 -3.954646993706e-3 4.747353507376e-3 -2.297637454720e-3 -4.210343064314e-3 -2.605809956833e-2 -2.034393615513e-2 -2.232172517826e-2 5.114201432519e-2 -1.069602473136e-3 -9.884097864667e-4 4.797912372497e-3 7.706909484014e-3 2.841116441092e-2 1.851044382537e-2 -1.448653436407e-2 -1.903916422430e-3 -1.679178830324e-2 -5.354890481199e-4 1.269693676380e-2 -1.067569295729e-2 4.052402544223e-2 2.245344817615e-2 -8.636044000652e-3 
-1.985748285820e-2 1.585058430210e-2 7.875204169256e-3 1.319618052208e-2 -5.209560139063e-3 6.454740369358e-3 -1.897737305546e-2 1.849554572465e-2 6.063431538776e-3 3.181896387622e-2 7.711060309117e-3 -1.805114809373e-2 -1.337437704783e-2 7.889506465486e-3 -1.529947809640e-2 1.565003440640e-2 1.155189654502e-2 -9.715221234448e-3 -1.163694264662e-3 1.402829281740e-2 1.719580106383e-2 8.682573285242e-4 3.716998761858e-3 8.552132578001e-4 -2.397865167575e-2 -4.613729852830e-3 -1.466881625469e-3 -2.112638741797e-3 -1.897776071499e-3 8.601977228654e-3 -1.672817036973e-2 -3.764506482675e-3 -3.378464585144e-3 2.473029434871e-3 -8.930753165353e-3 1.865625325379e-2 1.810867219286e-2 -1.209338438108e-2 7.514692285500e-3 2.038621325407e-2 -7.903188314714e-4 -2.734237733592e-3 1.327009784444e-2 -9.799417932358e-3 2.596723542691e-2 4.210548612750e-3 2.049084116651e-3 1.154709384457e-2 -6.566214137255e-3 -5.504666335375e-3 -1.239057491628e-2 -8.280376860234e-3 3.257526938680e-3 9.882304566569e-3 3.361606409367e-2 
9.790625852917e-3 -1.483403194333e-2 1.465448080491e-2 2.472496164815e-2 -1.339019680495e-2 1.714115668886e-3 -1.079140617550e-3 1.503136291531e-3 -2.496807314286e-3 1.039236094752e-2 -3.798615799090e-6 -6.873014397837e-3 2.466895068905e-2 7.479632234763e-3 4.816826964533e-4 -1.576901582165e-2 1.148866148567e-2 1.726513820970e-3 6.848430280071e-4 -2.730232857594e-3 2.197846286148e-2 -1.098723789298e-2 -1.850819649916e-2 1.332899732816e-2 -1.768054449211e-2 1.523113177725e-3 5.309955941876e-3 -7.238129380093e-3 3.841696194895e-3 -5.379097683629e-3 6.469240417375e-5 -1.578852129742e-2 3.911805522059e-3 2.647093341742e-3 -1.976588632004e-2 -3.916323454862e-4 -1.303198811023e-2 2.122456657369e-2 1.048169565414e-2 1.866134185356e-2 3.247126253159e-3 -6.539358967348e-3 -8.365006688799e-3 2.151093812913e-2 -2.918620290248e-3 -2.495609836904e-3 3.277395787533e-3 2.336360518954e-2 -8.398489558874e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.926590444886e-2 1.547660153266e-1 -6.948982675446e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.114201432519e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.427279312087e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.114201432519e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016291870143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956151758515e-1 5.085725456867e-1 4.650118248063e-1 7.522953013528e-1 4.555820840175e-1 5.006564019907e-1 1.872259170523e-1 4.876072559323e-1 4.898660435004e-2 3.184133913310e-2 6.294994016414e-3 3.106075164810e-2 4.554167430511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022301727065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030237949268e-1 5.036046548639e-1 4.686420112030e-1 7.634486540572e-1 4.579585193827e-1 4.728415446760e-1 1.828438588288e-1 5.076205964244e-1 4.627210066693e-2 2.652429793535e-2 5.648303032897e-3 3.505878019409e-2 4.881461087316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988723642518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899297996479e-1 5.857930992439e-1 3.932714413518e-1 5.784019993161e-1 4.012824068491e-1 5.355628292812e-1 3.057468965822e-1 5.098889688547e-1 4.939637940162e-2 6.441984179690e-2 6.244382025808e-2 5.657211095815e-2 5.601404897664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033394826374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156817018925e-1 4.987874669103e-1 4.702567562080e-1 7.524598570782e-1 4.932502969555e-1 4.936049880881e-1 1.951598262394e-1 4.550386845145e-1 4.799457330218e-2 2.840892857096e-2 1.244281209917e-2 2.569323504891e-2 4.461569946674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013535634519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950507665222e-1 5.088898380230e-1 4.544127732303e-1 7.585479173823e-1 4.585002399505e-1 5.028088446519e-1 1.876085719057e-1 4.870933038373e-1 4.768319771099e-2 3.079169828963e-2 6.280841540183e-3 2.934569101292e-2 4.652195046231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996698658301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000291609293e-1 5.814048978937e-1 4.014762117302e-1 5.939828689439e-1 3.972263651718e-1 4.890495516465e-1 2.927815271544e-1 5.556876970135e-1 5.663315024572e-2 5.645454710789e-2 5.984747726632e-2 6.242315308080e-2 4.970205011680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983908541336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972040903075e-1 5.841504645961e-1 3.978370392445e-1 5.825511145481e-1 3.877536858389e-1 5.005215966759e-1 2.872920176911e-1 5.642134002349e-1 5.324274805744e-2 4.968405345800e-2 6.500771752250e-2 6.440673816455e-2 5.004387499668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017104781685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911233177883e-1 5.102051893853e-1 4.586783720288e-1 7.592007223145e-1 4.604950853661e-1 4.958781686863e-1 1.915852361915e-1 4.860917850952e-1 4.762261149225e-2 3.148093210520e-2 7.179615640418e-3 3.067078674061e-2 4.689295885076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989086545690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793279434681e-1 5.180699697193e-1 4.556961695683e-1 7.508146119300e-1 4.331200264208e-1 4.971029289187e-1 1.813653531331e-1 5.110323392007e-1 4.718716451954e-2 3.079427563754e-2 3.768643726658e-3 3.413753540272e-2 4.666958404472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998614826018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764330350179e-1 5.201109673842e-1 4.433673090003e-1 7.527198450752e-1 4.530155210892e-1 5.035439381354e-1 1.797006527696e-1 5.019879289776e-1 4.658655679449e-2 3.501373679258e-2 3.388312306294e-3 3.425944898519e-2 4.848757369024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008698092760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953850948957e-1 5.097795337164e-1 4.290899722874e-1 7.458221320375e-1 4.735422259770e-1 5.153618765441e-1 1.900193295040e-1 4.838707824062e-1 4.642753881821e-2 3.480553117872e-2 6.860977102617e-3 2.866509625960e-2 4.906800203239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974936327260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917347733311e-1 5.840074819965e-1 4.060532469790e-1 5.704696600957e-1 3.838296870563e-1 5.400415294612e-1 2.992368081191e-1 5.211239227297e-1 4.949974389306e-2 5.731109476910e-2 6.802458974530e-2 5.278309568103e-2 5.082069340325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020107591952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982579604478e-1 5.063521905353e-1 4.615718558180e-1 7.697326910844e-1 4.530433301001e-1 4.995424787604e-1 1.788003823072e-1 4.911163475371e-1 4.836934991573e-2 3.198803029665e-2 4.095214767094e-3 3.036823748884e-2 4.686952289355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019395433558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997529726836e-1 5.056901059135e-1 4.668334154344e-1 7.584835729409e-1 4.604856357575e-1 4.742352335857e-1 1.840925196922e-1 5.078791047298e-1 4.529568118383e-2 2.702698453827e-2 5.231463938410e-3 3.566327116759e-2 4.872547199234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996626822491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930486138964e-1 5.825064085441e-1 3.948846973188e-1 5.936059165626e-1 4.081414398080e-1 5.332475709336e-1 3.040212244266e-1 4.982144133373e-1 5.054605286722e-2 6.328631662717e-2 5.967939090157e-2 5.836272242266e-2 5.708205484470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034289119836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142791642100e-1 4.992036190890e-1 4.668475889221e-1 7.582954171208e-1 4.798769090879e-1 4.966540618982e-1 1.947949548936e-1 4.639242799685e-1 4.790901653743e-2 2.997818363835e-2 1.082600834327e-2 2.549735197249e-2 4.620256415441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012708667755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951199493353e-1 5.098211644605e-1 4.532886076913e-1 7.544270288494e-1 4.668847648165e-1 5.061430002874e-1 1.851710874903e-1 4.806497895169e-1 4.732507407864e-2 3.304491069108e-2 5.829246278448e-3 2.840046928396e-2 4.660357497575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993464623025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952495442004e-1 5.836154846138e-1 3.877749666878e-1 6.011381046309e-1 3.975681989429e-1 4.980832292555e-1 2.921874980771e-1 5.525279848020e-1 5.865620601044e-2 5.955234016953e-2 5.615691704442e-2 6.056459644745e-2 5.038955214229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977920411159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958070232110e-1 5.847451707324e-1 4.098108744394e-1 5.620392321907e-1 3.928456484717e-1 4.988774168807e-1 2.964188809489e-1 5.580502284346e-1 5.088403917678e-2 4.600277283573e-2 6.953611905598e-2 6.448218240156e-2 4.842082237915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012605451756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906729322192e-1 5.109281891606e-1 4.619724124429e-1 7.475510854498e-1 4.664681307964e-1 4.968501524084e-1 1.979273324045e-1 4.785714391444e-1 4.765629465788e-2 3.063130346704e-2 8.438210900143e-3 2.918446918744e-2 4.575349951721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998285990798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792008698747e-1 5.183426543348e-1 4.485044845772e-1 7.609568462967e-1 4.451419205326e-1 5.056488965544e-1 1.741677459939e-1 5.022886422904e-1 4.799881146509e-2 3.238016444968e-2 2.034514740059e-3 3.473473603292e-2 4.688570365532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999815250507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831600068435e-1 5.160871537160e-1 4.454684541748e-1 7.551411634392e-1 4.514347298668e-1 4.985685098554e-1 1.795198868086e-1 5.049503679642e-1 4.553371633741e-2 3.326170069073e-2 3.312197300012e-3 3.468376036424e-2 4.869360314616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994285756029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785456017288e-1 5.194579107992e-1 4.389869946649e-1 7.479506934398e-1 4.485163482036e-1 5.045232662663e-1 1.811762018984e-1 5.077176140154e-1 4.549909564134e-2 3.308364200396e-2 3.105145911043e-3 3.559580982797e-2 5.012743162832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016572927773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941050915681e-1 5.102000102511e-1 4.529375600719e-1 7.551678382536e-1 4.889938750448e-1 5.020586048922e-1 1.881751013803e-1 4.648810054014e-1 4.667872590210e-2 3.210089558332e-2 8.239266074528e-3 2.668596090261e-2 4.634899244671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011060463003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971271700596e-1 5.084104267276e-1 4.514985717764e-1 7.385691261333e-1 4.720408883013e-1 5.018569506872e-1 1.948403077848e-1 4.840443945593e-1 4.666517181258e-2 3.416956063069e-2 7.368474757408e-3 2.729675744022e-2 4.717266233295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024045365225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983145897398e-1 5.057383847740e-1 4.657837738571e-1 7.743086373049e-1 4.547610288118e-1 4.776886250000e-1 1.781757350496e-1 5.070707160375e-1 4.660589551717e-2 2.653571055042e-2 4.942671273657e-3 3.498888555662e-2 4.913071175278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984580152970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931942099759e-1 5.880615887321e-1 3.848391808556e-1 5.604976729251e-1 4.247772386758e-1 5.444494831474e-1 2.991961661615e-1 5.078063747899e-1 4.697842025601e-2 6.398803181825e-2 6.834689910439e-2 4.968930202212e-2 5.275558450549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974107746755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886176132181e-1 5.892416630697e-1 4.013120473067e-1 5.943555268761e-1 3.653858205651e-1 5.414571065566e-1 2.847184450192e-1 5.293073093855e-1 5.250867550968e-2 5.394465182130e-2 5.411043834222e-2 6.618812537470e-2 5.296032371065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982900072283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995330229511e-1 5.800164606506e-1 4.048363457668e-1 5.837500167889e-1 3.994816435122e-1 5.337597283659e-1 2.962866014369e-1 5.076532148785e-1 5.000878555707e-2 5.703891797216e-2 6.475788920070e-2 5.434665049203e-2 5.143079471044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992105616522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947416936849e-1 5.811987158696e-1 3.976122263966e-1 5.887014310836e-1 4.065135850759e-1 5.323720835128e-1 3.014707245805e-1 5.044600672879e-1 5.039172065640e-2 6.463683130257e-2 6.035097781015e-2 5.467048980570e-2 5.498506945569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033182871217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164185274485e-1 4.967904710538e-1 4.641779716057e-1 7.807077558522e-1 4.634442035674e-1 4.763366640382e-1 1.736318898565e-1 5.016386713271e-1 4.704945583891e-2 2.678574729127e-2 5.898648996938e-3 3.196692618318e-2 4.833593815756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000056537101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768029452352e-1 5.172688804388e-1 4.474695684825e-1 7.545346200276e-1 4.462886704589e-1 4.973733157470e-1 1.825291846694e-1 5.088890800039e-1 4.633774691346e-2 3.396198515131e-2 2.551750090851e-3 3.781783723932e-2 4.823095264250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994490940488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796900313548e-1 5.172238585733e-1 4.570347531496e-1 7.473491525924e-1 4.373763444988e-1 4.943157755842e-1 1.849551688998e-1 5.104106077028e-1 4.693736628188e-2 3.216088155335e-2 4.240120245386e-3 3.590383945629e-2 4.689304059514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011970182311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928926003357e-1 5.099715665896e-1 4.402568176682e-1 7.560762998124e-1 4.705216005838e-1 5.159785008056e-1 1.847712909677e-1 4.780114282381e-1 4.962766848155e-2 3.501856475733e-2 5.319190241352e-3 2.769851785232e-2 4.582613597715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009996595734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976908488466e-1 5.078786688969e-1 4.429369724787e-1 7.598952220383e-1 4.626558413398e-1 5.144455930483e-1 1.795949670069e-1 4.825780614022e-1 4.986213172656e-2 3.361744708162e-2 4.702528730942e-3 2.865695240080e-2 4.548136073645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973074301343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908696543204e-1 5.863482883353e-1 4.027599281136e-1 5.762242795739e-1 3.827566930903e-1 5.376437487529e-1 2.951116860302e-1 5.241675704033e-1 5.072686947872e-2 5.653198201869e-2 6.383992622857e-2 5.515110780727e-2 5.094256718953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995480522578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812193577639e-1 5.157816878843e-1 4.616349450835e-1 7.501788632844e-1 4.468948488170e-1 4.925408771069e-1 1.879475045949e-1 4.942270685203e-1 4.810212986621e-2 3.421497136125e-2 4.956938480669e-3 3.253979454818e-2 4.524153526630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997248166483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835306092266e-1 5.149272629194e-1 4.499805001255e-1 7.590409389155e-1 4.548548056901e-1 4.930684785440e-1 1.807857423739e-1 4.983430228118e-1 4.633443680579e-2 3.168934144304e-2 4.441334487762e-3 3.351030336971e-2 4.674138976947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000363046757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800531483014e-1 5.177311560274e-1 4.491304788741e-1 7.597612022906e-1 4.588897505097e-1 4.978930946078e-1 1.763788283270e-1 4.958167659968e-1 4.629380639252e-2 3.419845915672e-2 2.811554531651e-3 3.361181438536e-2 4.779298735630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996244611223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830032278114e-1 5.165999430459e-1 4.553053497720e-1 7.629818610697e-1 4.437728598899e-1 4.964459719045e-1 1.726695753589e-1 5.015371259824e-1 4.762448703230e-2 3.499609446248e-2 1.954124823759e-3 3.278812099364e-2 4.656586907621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000450039968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833519434247e-1 5.145139826988e-1 4.530878403243e-1 7.659064112959e-1 4.474311104463e-1 4.918268645935e-1 1.759120131882e-1 5.037569033668e-1 4.591086300072e-2 3.420593301325e-2 3.320450075991e-3 3.351796265337e-2 4.770776188665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998424634107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877736711168e-1 5.135814030142e-1 4.523880437844e-1 7.660881381678e-1 4.542844982033e-1 5.026845485895e-1 1.674217640233e-1 4.908439444617e-1 4.842401745414e-2 3.511101632454e-2 2.743139622095e-3 3.210763563866e-2 4.497281370708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000976109529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877257171128e-1 5.131458131073e-1 4.489989444176e-1 7.714610364755e-1 4.559251590404e-1 5.039154205238e-1 1.675829460021e-1 4.894226543570e-1 4.842000092682e-2 3.547379099638e-2 2.016439674744e-3 3.169711591620e-2 4.519107097784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992165270011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803482462767e-1 5.168002604719e-1 4.532272831607e-1 7.471912659452e-1 4.466258459283e-1 5.008656404468e-1 1.884159096346e-1 4.937910209405e-1 4.872949397424e-2 3.534280086833e-2 3.788057362458e-3 3.152011399975e-2 4.551933100107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013167997555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928291832682e-1 5.096133146836e-1 4.813302308546e-1 7.411921087132e-1 4.406816608367e-1 4.634895880034e-1 1.999388660395e-1 5.220862407615e-1 4.543087357312e-2 2.475235595553e-2 8.231123067768e-3 3.558639928301e-2 4.800605251449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999850457331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787673191150e-1 5.177569575091e-1 4.466235770403e-1 7.601094457299e-1 4.474165766603e-1 5.016905487770e-1 1.764535747714e-1 5.046806651110e-1 4.718504622661e-2 3.341881207318e-2 2.531905726149e-3 3.573078790452e-2 4.748524068675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993322871066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807324825405e-1 5.183761539914e-1 4.490364778709e-1 7.458446808342e-1 4.491999528567e-1 4.984039093601e-1 1.840313731699e-1 5.036123972478e-1 4.695073503910e-2 3.282980468670e-2 4.412785957968e-3 3.267497650788e-2 4.721714100348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014958235995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992068023622e-1 5.054220805708e-1 4.940881131291e-1 7.362581981399e-1 4.488748537589e-1 4.524185204623e-1 2.035941692432e-1 5.137748006771e-1 4.498204864777e-2 2.458569998652e-2 9.821808095279e-3 3.478610771650e-2 4.714503320502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039861415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766758641604e-1 5.186756163051e-1 4.483447837095e-1 7.428724828818e-1 4.422662526157e-1 5.057572687590e-1 1.914135434488e-1 5.020239849578e-1 4.852109782332e-2 3.551070931116e-2 4.469667326963e-3 3.264715823596e-2 4.586143187955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991513726335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756926926006e-1 5.216494013955e-1 4.399450205717e-1 7.491002576632e-1 4.414597820017e-1 5.070937721961e-1 1.786184429560e-1 5.126716865264e-1 4.777671703869e-2 3.287758310539e-2 2.607212117771e-3 3.390507584895e-2 4.811608231289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998152932887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748871102934e-1 5.205410536581e-1 4.492655236112e-1 7.507444306951e-1 4.370360342484e-1 5.019022823625e-1 1.796229612542e-1 5.148819198028e-1 4.732118404022e-2 3.255455382345e-2 2.536434568620e-3 3.872264204988e-2 4.813680247899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024832587399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065519544737e-1 5.001436765516e-1 4.813053180401e-1 7.696645703330e-1 4.524804423900e-1 4.628487438234e-1 1.821986839121e-1 5.075315560511e-1 4.563866141945e-2 2.600570105195e-2 7.564098116926e-3 3.532024391981e-2 4.757893731566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996707439915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794708013399e-1 5.179128525655e-1 4.496253986696e-1 7.583752873315e-1 4.471327561241e-1 4.995742565655e-1 1.790298122894e-1 5.025060221576e-1 4.677761171031e-2 3.393037707685e-2 2.673662984247e-3 3.233550642308e-2 4.736309467769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995523813926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828392104143e-1 5.164009771064e-1 4.478076173624e-1 7.583052094293e-1 4.490460904215e-1 5.024780740855e-1 1.769601157036e-1 4.993889368202e-1 4.767417563720e-2 3.359664214423e-2 3.266321616512e-3 3.131749912943e-2 4.644294405526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003135327900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842884411631e-1 5.149100311118e-1 4.547183274473e-1 7.518884889179e-1 4.469951652929e-1 4.994235360935e-1 1.794615015688e-1 5.031795037375e-1 4.817320006083e-2 3.308523283528e-2 3.711636007771e-3 3.676861660645e-2 4.653164705700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021947177173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035283593715e-1 5.033602232037e-1 4.916780840905e-1 7.533625677422e-1 4.542701998261e-1 4.547582326394e-1 1.922731084373e-1 5.082075094719e-1 4.486760926907e-2 2.432783097503e-2 8.825925797777e-3 3.512839198784e-2 4.735913436111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995118605531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820572540268e-1 5.163115015475e-1 4.517724833833e-1 7.545007440003e-1 4.463359480705e-1 5.017084751633e-1 1.795337289047e-1 4.985544137023e-1 4.814060136328e-2 3.472272466341e-2 3.320667793191e-3 3.201258780068e-2 4.614747511169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995217630652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838426779036e-1 5.164936283748e-1 4.502307628607e-1 7.641445902418e-1 4.526530756824e-1 4.972274907720e-1 1.695741068942e-1 4.997379724999e-1 4.666785096975e-2 3.270121638405e-2 2.109731457056e-3 3.238148180456e-2 4.745304480723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993288401629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798818137159e-1 5.182429910307e-1 4.516858944073e-1 7.532030115466e-1 4.500105422230e-1 4.943699391947e-1 1.805645151314e-1 5.016629600090e-1 4.726518726674e-2 3.215563669697e-2 3.968723246800e-3 3.369599166235e-2 4.658119549750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995942208221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802527488805e-1 5.166815277795e-1 4.665583692220e-1 7.459712884792e-1 4.467697644020e-1 4.857589067646e-1 1.916621239294e-1 4.960976902022e-1 4.773621176045e-2 3.377210485442e-2 6.195190732329e-3 3.330661711496e-2 4.517966409934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011929609550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936835690560e-1 5.090939903703e-1 4.798806456815e-1 7.524619970479e-1 4.504873356588e-1 4.620808434252e-1 1.912323752282e-1 5.124739408548e-1 4.498183226544e-2 2.567898786624e-2 7.859399187360e-3 3.411287956835e-2 4.790181334012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995923152095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815120956420e-1 5.169450563417e-1 4.467167076246e-1 7.510539338691e-1 4.537226044207e-1 5.045028483209e-1 1.807464845460e-1 4.959899089700e-1 4.768984184479e-2 3.436311819390e-2 3.746199548453e-3 3.302146368557e-2 4.591288908772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997265006640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812473347767e-1 5.171377728877e-1 4.474294444899e-1 7.684097373788e-1 4.510481364571e-1 5.030871385317e-1 1.699277577899e-1 4.969415880762e-1 4.835937271808e-2 3.364608326473e-2 2.033969148149e-3 3.174466278192e-2 4.625200833927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001726767212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768675840435e-1 5.192839913890e-1 4.562218673069e-1 7.549276622004e-1 4.497216767770e-1 4.903872326785e-1 1.840277523722e-1 5.030683068194e-1 4.597441469694e-2 3.524581583307e-2 4.052323170558e-3 3.411060116820e-2 4.783753875645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003585660865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844692085152e-1 5.146984054253e-1 4.522853735037e-1 7.577527215648e-1 4.547861573602e-1 4.929212853411e-1 1.786507950199e-1 5.012418384064e-1 4.623738062519e-2 3.299415052156e-2 3.738188282989e-3 3.627845223268e-2 4.753170406646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994864039063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777519346088e-1 5.186904080034e-1 4.447026314755e-1 7.506213203929e-1 4.396882636175e-1 5.075284719606e-1 1.814831336477e-1 5.069636337364e-1 4.824527143674e-2 3.418762164671e-2 2.960151976131e-3 3.537501712250e-2 4.666617943852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017450255032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969700155770e-1 5.077165423376e-1 4.397216029239e-1 7.612736041658e-1 4.723046323941e-1 5.123261569470e-1 1.850953363865e-1 4.797548882707e-1 4.824492919022e-2 3.430225417122e-2 5.486859383794e-3 2.699311012159e-2 4.726032316282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985467100171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893957045445e-1 5.871365878360e-1 3.869383997966e-1 5.844363421903e-1 3.900651346336e-1 5.492788152038e-1 2.947826689957e-1 5.200016171467e-1 5.181029283205e-2 6.001549888348e-2 6.096470415321e-2 5.682183555008e-2 5.381949840519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018248129730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940337942761e-1 5.087840534919e-1 4.867744508696e-1 7.453720566390e-1 4.498092432994e-1 4.596625887635e-1 1.978432040209e-1 5.115861972490e-1 4.513724513052e-2 2.446751408596e-2 8.613965782920e-3 3.855428519600e-2 4.760953092502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013337557308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903961883923e-1 5.131488549195e-1 4.699589446824e-1 7.654721579849e-1 4.343482717604e-1 4.760658793379e-1 1.721844750499e-1 5.263230002706e-1 4.697851058517e-2 2.608116662120e-2 4.041631320962e-3 3.874575134558e-2 4.959272503671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978462989250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934946237245e-1 5.864896064860e-1 3.800330029589e-1 5.791114139121e-1 3.956037121804e-1 5.498498698599e-1 2.927349827557e-1 5.210196609199e-1 5.022893371531e-2 6.083222714884e-2 6.412190637908e-2 5.173511073404e-2 5.320793847568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016025730673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963989913970e-1 5.072497503679e-1 4.452866506458e-1 7.565872571812e-1 4.795763501898e-1 5.066360713153e-1 1.910899134854e-1 4.728263528694e-1 4.670092794334e-2 3.390420280913e-2 6.995856143418e-3 2.594011610566e-2 4.683329021938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012209633853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924361748432e-1 5.091690405869e-1 4.625088861036e-1 7.602318606402e-1 4.592927834068e-1 4.961137903594e-1 1.874243277087e-1 4.837609442076e-1 4.834092917809e-2 3.089032289098e-2 7.638453224725e-3 2.877027648163e-2 4.563184422149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995226698321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784378789614e-1 5.189323637913e-1 4.410034520958e-1 7.522850370506e-1 4.538037000131e-1 5.029061395540e-1 1.775831486862e-1 5.051897171611e-1 4.595813013088e-2 3.309030432740e-2 2.925970040319e-3 3.404841378946e-2 4.906244271933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995803010222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795338284908e-1 5.176424157016e-1 4.410259245426e-1 7.537585718546e-1 4.596215707547e-1 5.024617157288e-1 1.793498678171e-1 4.990168798959e-1 4.556849537016e-2 3.327872470163e-2 3.873682846021e-3 3.243494617804e-2 4.823638634048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014857489009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999998419411e-1 5.073523615104e-1 4.614403341598e-1 7.517968251287e-1 4.604155723683e-1 5.086502324738e-1 1.840701741658e-1 4.785765330339e-1 4.973008641078e-2 3.520905429809e-2 5.489464806721e-3 2.727761362368e-2 4.484939508753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038232732815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125700007571e-1 5.031076108158e-1 4.780252797979e-1 7.590541393236e-1 4.981251379545e-1 4.895783008955e-1 1.871347696395e-1 4.501905699056e-1 4.830898609716e-2 2.891363471168e-2 1.306609933110e-2 2.453275368100e-2 4.562544990406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974685998075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972597928935e-1 5.871291141776e-1 4.181757247960e-1 5.502657437470e-1 3.965449926448e-1 5.059515514499e-1 2.885007605315e-1 5.550851026557e-1 4.984750379024e-2 4.292038759806e-2 7.131428114811e-2 6.395309152314e-2 4.773795111972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997102003235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973427122051e-1 5.831073391367e-1 3.760847339531e-1 6.077325199859e-1 4.064376712639e-1 5.116248328613e-1 2.883579213882e-1 5.410040680645e-1 6.103291618039e-2 6.615091989915e-2 5.044069792835e-2 5.782648322718e-2 4.995918714126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024041073467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011609085985e-1 5.059359984357e-1 4.602724580149e-1 7.593862626828e-1 4.548142612177e-1 5.066837627102e-1 1.785887032096e-1 4.921362312996e-1 4.962369230976e-2 3.459687733489e-2 3.352695695541e-3 3.006433267648e-2 4.742488928145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991601458270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001356542226e-1 5.801949419990e-1 4.070696190141e-1 5.959397840437e-1 3.775223698114e-1 5.330587455526e-1 2.962976655936e-1 5.220226398789e-1 5.275223955443e-2 5.504924930142e-2 5.760916504228e-2 6.010411190579e-2 5.384527235006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979987011816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904104687158e-1 5.870877886564e-1 3.838038030867e-1 5.541510351131e-1 4.242217554614e-1 5.423806619298e-1 3.062503022574e-1 5.070505557884e-1 4.658756037976e-2 6.468442748324e-2 6.871126092400e-2 5.093577491877e-2 5.371161710084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020196940508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010648206605e-1 5.049742782896e-1 4.636594192905e-1 7.683569646708e-1 4.531603527176e-1 4.784255784753e-1 1.782954340496e-1 5.096669142264e-1 4.629884248186e-2 2.696407909365e-2 5.040455819437e-3 3.522684407860e-2 4.906295665445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994787020492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795741842829e-1 5.169873373975e-1 4.580297040198e-1 7.531152467978e-1 4.421191692009e-1 4.935444792702e-1 1.809473560643e-1 5.057978784495e-1 4.748259843669e-2 3.053009777027e-2 3.748455014169e-3 3.644015326841e-2 4.647036051923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977418578284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891964254325e-1 5.894719465884e-1 3.888598909176e-1 5.560987857326e-1 4.197868857549e-1 5.464202482129e-1 2.941191060631e-1 5.155815625956e-1 4.690226652198e-2 6.026193595817e-2 6.880858887700e-2 4.935336230971e-2 5.255757331920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999035314027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029032791587e-1 5.786257508159e-1 3.996250930454e-1 6.022167005319e-1 3.959917864082e-1 5.323270127010e-1 2.926206613748e-1 5.124282684242e-1 5.202542032117e-2 5.867361282028e-2 5.638045235863e-2 5.935868788818e-2 5.585858817832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018884856310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024048846982e-1 5.034435432203e-1 4.915374116951e-1 7.556610050391e-1 4.505074963117e-1 4.518646404778e-1 1.898544882080e-1 5.131490334069e-1 4.527502842045e-2 2.484190221223e-2 7.419823533543e-3 3.529654205124e-2 4.762905703554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995357486340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852699497582e-1 5.154482874095e-1 4.525970165454e-1 7.526218682440e-1 4.491551334087e-1 4.946346267191e-1 1.793563591122e-1 5.035525499141e-1 4.672538282733e-2 3.169544883149e-2 3.836237727407e-3 3.354758628948e-2 4.691703955291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973820500932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849533604572e-1 5.925175614695e-1 4.021194662649e-1 5.570173167378e-1 3.932700204340e-1 5.404532286076e-1 2.976763052784e-1 5.274086211507e-1 4.828966532991e-2 5.738614870331e-2 6.832700638507e-2 5.333774491942e-2 5.106405519398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027954491368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020856719096e-1 5.083332492606e-1 4.351627326975e-1 7.721765621406e-1 5.072960205139e-1 5.188291435058e-1 1.737084901558e-1 4.504605394059e-1 4.885759878925e-2 3.206515093690e-2 9.471637049396e-3 2.319919611262e-2 4.630849889008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994936003667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782790432000e-1 5.177631403177e-1 4.558086290770e-1 7.455995444069e-1 4.397215018683e-1 5.062991285311e-1 1.860273388015e-1 4.988896177854e-1 4.983904930549e-2 3.594015116953e-2 3.066050576545e-3 3.239412181831e-2 4.530868680911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990164628008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776657419747e-1 5.188862958898e-1 4.485460064347e-1 7.513825960879e-1 4.436186290148e-1 5.033605890391e-1 1.781323532113e-1 5.051271388271e-1 4.756436935134e-2 3.310983945370e-2 3.147624063011e-3 3.318454596508e-2 4.643889869600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034842509530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189337673281e-1 4.966401663172e-1 4.780803301518e-1 7.454485876963e-1 4.844757305866e-1 4.836158811548e-1 2.044544679607e-1 4.638441142372e-1 4.777369921210e-2 2.575890296768e-2 1.380805061622e-2 2.767608106453e-2 4.433273023665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983935627527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827087033368e-1 5.887013035306e-1 3.881156821111e-1 5.869800274973e-1 3.934530382419e-1 5.380501089270e-1 3.018211259443e-1 5.155591982788e-1 5.075363343060e-2 6.276059358904e-2 5.793964867183e-2 5.942803951502e-2 5.766452445289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022014947501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042581854126e-1 5.035799863567e-1 4.720952769550e-1 7.619764198712e-1 4.580836435044e-1 4.699685500483e-1 1.836228869552e-1 5.062993780312e-1 4.584021847889e-2 2.676246248522e-2 5.677652723296e-3 3.513346895898e-2 4.871681772048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016824072568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984644698641e-1 5.054930719640e-1 4.679628426651e-1 7.515501064492e-1 4.487747828851e-1 4.914151713632e-1 1.957224032323e-1 4.952851137423e-1 4.785421465451e-2 3.036359451042e-2 6.781194643604e-3 3.146971278100e-2 4.568739381304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011228238643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926568397844e-1 5.090261196971e-1 4.612414101300e-1 7.512770121146e-1 4.474887520342e-1 4.929435556976e-1 1.975734551874e-1 4.955336790665e-1 4.792002291294e-2 3.029037729853e-2 7.814733049209e-3 3.141006184928e-2 4.605221982073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993553196792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997580523050e-1 5.788146713256e-1 4.064999894472e-1 5.832322764261e-1 4.002641270165e-1 4.706291964392e-1 3.020434242483e-1 5.645479505463e-1 5.312319145361e-2 4.854298773173e-2 6.777425571398e-2 6.679032170179e-2 5.153275243706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996262034068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.065390032390e-1 5.757957892305e-1 3.979251267296e-1 6.043449921792e-1 4.089685017970e-1 4.705329724243e-1 2.948717851133e-1 5.526665257378e-1 5.605557112416e-2 5.434347698430e-2 6.011111822790e-2 6.298116846991e-2 5.112600281076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008600932572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933148152247e-1 5.089390558601e-1 4.591294785066e-1 7.518058480830e-1 4.452670388033e-1 4.964928990011e-1 1.952527943118e-1 4.943645599679e-1 4.840886904122e-2 3.222711626394e-2 6.435013684268e-3 3.117919131268e-2 4.578425251172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013929852834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888559854025e-1 5.132198658166e-1 4.676899432352e-1 7.546065999598e-1 4.442896276937e-1 4.786229785110e-1 1.844927727865e-1 5.200050010360e-1 4.596825869756e-2 2.602781779963e-2 5.445412548555e-3 3.572653083474e-2 4.897905851190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998742033518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769913274956e-1 5.196930363332e-1 4.325321899959e-1 7.561047291336e-1 4.499686568021e-1 5.106366821783e-1 1.798548248461e-1 5.054543794803e-1 4.714069464072e-2 3.397388323061e-2 2.964391704534e-3 3.495053110365e-2 4.847670657290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995424281075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767627705438e-1 5.199924885647e-1 4.480673619510e-1 7.535574963257e-1 4.446110167908e-1 4.982746882055e-1 1.802377313435e-1 5.070040399186e-1 4.656043018256e-2 3.365755729522e-2 3.501203574552e-3 3.474256912190e-2 4.845492725738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017234311400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971155144826e-1 5.068898654510e-1 4.656025579850e-1 7.622787094108e-1 4.467040047715e-1 4.797062067740e-1 1.823478145131e-1 5.150052102209e-1 4.599385998590e-2 2.673238444476e-2 5.213308741530e-3 3.490257461702e-2 4.874230000175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994635362950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775161108864e-1 5.197220372829e-1 4.467032069851e-1 7.533200625198e-1 4.441416353878e-1 5.069948955759e-1 1.773523725194e-1 5.040790822075e-1 4.823982921694e-2 3.406161191291e-2 2.443630557046e-3 3.325106798337e-2 4.680981991452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993360328740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766377598803e-1 5.193953083262e-1 4.463013326099e-1 7.517058982308e-1 4.389675758185e-1 5.032849505567e-1 1.799426455006e-1 5.122295663799e-1 4.752590834188e-2 3.329115280345e-2 2.828174392962e-3 3.379223558037e-2 4.745782031784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997979703022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788815260685e-1 5.175503677401e-1 4.494182820815e-1 7.617108151707e-1 4.447631702253e-1 5.007969706064e-1 1.751946672755e-1 5.052557940885e-1 4.692850233876e-2 3.307507340321e-2 2.386285724208e-3 3.465222435307e-2 4.736602394618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997437946604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815107331988e-1 5.170275276100e-1 4.456983646810e-1 7.623404882694e-1 4.434226303541e-1 5.056039710398e-1 1.707397084651e-1 5.076696218818e-1 4.678793438985e-2 3.266510012322e-2 1.689373954047e-3 3.435887792524e-2 4.792361471147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020712506619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995586206381e-1 5.054521293587e-1 4.676571505677e-1 7.615912110072e-1 4.589482886605e-1 5.005834283907e-1 1.815310202295e-1 4.813931337794e-1 4.955161696266e-2 3.477720290483e-2 5.641067311735e-3 2.852480749311e-2 4.550282931467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993571958339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772450444585e-1 5.182677379071e-1 4.355684020816e-1 7.521080627926e-1 4.558036611464e-1 5.124439339895e-1 1.816113170520e-1 4.959548433007e-1 4.711417776465e-2 3.593329176334e-2 3.264242086705e-3 3.109182989085e-2 4.716541410518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017621938116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997951490765e-1 5.053885808130e-1 4.544483838651e-1 7.493004840592e-1 4.829396976085e-1 5.063001115779e-1 1.924734737943e-1 4.658435077352e-1 4.747789223126e-2 3.308812802500e-2 7.493850714794e-3 2.736182011166e-2 4.571085850346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997100418956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020068005138e-1 5.795216397506e-1 3.890482932810e-1 6.108532601846e-1 3.960586327651e-1 5.085322083961e-1 2.912894346933e-1 5.386397551005e-1 6.071342245360e-2 6.512883341525e-2 5.179969686215e-2 5.332426774126e-2 5.018417379848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014706912865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949269542039e-1 5.099010282965e-1 4.636125249275e-1 7.486121835906e-1 4.659445556382e-1 5.006281479895e-1 1.886949958242e-1 4.804075237701e-1 4.786101393891e-2 3.376333934596e-2 6.961090058337e-3 2.706632593507e-2 4.632722934632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984630154538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934253162619e-1 5.840928001756e-1 4.093943644796e-1 5.749535685298e-1 3.977993117224e-1 5.037469465298e-1 2.930477574954e-1 5.481946536587e-1 5.413586018498e-2 5.295336544888e-2 6.341625449194e-2 6.253167084584e-2 4.693828471303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996286696846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052423761232e-1 5.780769657271e-1 4.125739382598e-1 5.927387653658e-1 3.965726642059e-1 5.033865649614e-1 2.916182286717e-1 5.376286651358e-1 5.615233652369e-2 5.755747740992e-2 6.004313709866e-2 5.694292250290e-2 4.775265486005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017762477669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010972619754e-1 5.039803486772e-1 4.611383381962e-1 7.492556254882e-1 4.867570963320e-1 4.987993593103e-1 1.947513888113e-1 4.617046708127e-1 4.697268354203e-2 3.196646454311e-2 8.675457669135e-3 2.742141708279e-2 4.524236522831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994160415836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836386494387e-1 5.162126020699e-1 4.516983359837e-1 7.579530358618e-1 4.453102791839e-1 4.996435494860e-1 1.740317891927e-1 5.052429924654e-1 4.712572252063e-2 3.121562184228e-2 2.797978872312e-3 3.224724989109e-2 4.704260902790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993416229980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794075469679e-1 5.178198520722e-1 4.381316731028e-1 7.522969103090e-1 4.516402995314e-1 5.064783479717e-1 1.812643366270e-1 5.028146284394e-1 4.604593754699e-2 3.294957900957e-2 3.344648832390e-3 3.272144938991e-2 4.850102017966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994737884880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812910589821e-1 5.177523380792e-1 4.420132625348e-1 7.523255254716e-1 4.552561474063e-1 5.032083924454e-1 1.781649342333e-1 5.010125744628e-1 4.573173084181e-2 3.324215244206e-2 3.391754111431e-3 3.263444654323e-2 4.871356732573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994563968305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799546360465e-1 5.176963143498e-1 4.496257890331e-1 7.554874836600e-1 4.442073347326e-1 5.054935680993e-1 1.766798780310e-1 5.012102573829e-1 4.811114449077e-2 3.365958865473e-2 2.706120705855e-3 3.321144423272e-2 4.652040888570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994321110964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839588075975e-1 5.158503228562e-1 4.505980142033e-1 7.608496993831e-1 4.459477259698e-1 4.971785754247e-1 1.724741769446e-1 5.063024629521e-1 4.652445753083e-2 3.202121633165e-2 2.381172906903e-3 3.259602760516e-2 4.763845125816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995540351413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821986083514e-1 5.167903166176e-1 4.459363401613e-1 7.609832372968e-1 4.494964412708e-1 5.056963819121e-1 1.716552044784e-1 5.019915032533e-1 4.748898334003e-2 3.228416447792e-2 1.814934145264e-3 3.207103897943e-2 4.713319712897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994648164995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812085413438e-1 5.166694768771e-1 4.491313256836e-1 7.577417915292e-1 4.470996038621e-1 5.022020460548e-1 1.765093873330e-1 5.008901071291e-1 4.769974685986e-2 3.289795460036e-2 2.438731213457e-3 3.357494655927e-2 4.658450594920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018921225756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986936130367e-1 5.075032958079e-1 4.796779201829e-1 7.574135404083e-1 4.510568747711e-1 4.660029783390e-1 1.835668547536e-1 5.131323508759e-1 4.538148050394e-2 2.530247809695e-2 5.646892546695e-3 3.657618359709e-2 4.896676283581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997081504441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780523761996e-1 5.186935649145e-1 4.447428262553e-1 7.539506963728e-1 4.477886921368e-1 5.067280514212e-1 1.791091799823e-1 5.032536831302e-1 4.817717157828e-2 3.357787010293e-2 2.699634415162e-3 3.373539868702e-2 4.657235924453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995227579166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819139117856e-1 5.166118606841e-1 4.495640430444e-1 7.589379607010e-1 4.430720842255e-1 5.025394820783e-1 1.752283609603e-1 5.035820187763e-1 4.802625359435e-2 3.370952861852e-2 2.444577313196e-3 3.304038271900e-2 4.655711466568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019700296652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988681470663e-1 5.070469339679e-1 4.516339688223e-1 7.592078113868e-1 4.819175638181e-1 5.012973852300e-1 1.839095253967e-1 4.743338631636e-1 4.729205754696e-2 3.358651469053e-2 5.913756118844e-3 2.773366817314e-2 4.695910127060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993571794987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984480817519e-1 5.833836092632e-1 3.912790453945e-1 5.878452462311e-1 4.087943055328e-1 5.378809551692e-1 2.914138092923e-1 5.111963777093e-1 4.932578083946e-2 6.276001524742e-2 5.992379227679e-2 5.634432326900e-2 5.497645301012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996414730132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755330719338e-1 5.197345789387e-1 4.496526844735e-1 7.563150682220e-1 4.431585650711e-1 4.991035487186e-1 1.809322798781e-1 5.057439694674e-1 4.753532902088e-2 3.381445053731e-2 2.596923837263e-3 3.519950548274e-2 4.709475455091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008382968025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881064535854e-1 5.142091854076e-1 4.704660019170e-1 7.563824747342e-1 4.418618188028e-1 4.710839943342e-1 1.823977071432e-1 5.221833777787e-1 4.589606167222e-2 2.549231493281e-2 5.669847794570e-3 3.543475652982e-2 4.919897339286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974194937392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937297549290e-1 5.876802627834e-1 3.957595606426e-1 5.793813284133e-1 3.850314700193e-1 5.460904905803e-1 2.820683197925e-1 5.265385759443e-1 5.044546105234e-2 5.637244227550e-2 6.217406233419e-2 5.744276386167e-2 5.148044476358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036414552060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162843047936e-1 4.973756595225e-1 4.746959628955e-1 7.697254140628e-1 4.713565391646e-1 4.699476198807e-1 1.818770719127e-1 4.950281598697e-1 4.622165836545e-2 2.682629634608e-2 9.247650630275e-3 2.943954686962e-2 4.838866774673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021078434493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958608124929e-1 5.087568735617e-1 4.485809492279e-1 7.688616885148e-1 4.690347269188e-1 4.996221940520e-1 1.753913408955e-1 4.894705052069e-1 4.720483220464e-2 3.613198542679e-2 5.102413845549e-3 2.915321325411e-2 4.790689889149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006363546843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823558122910e-1 5.142758700455e-1 4.440540092878e-1 7.741331427722e-1 4.539951543699e-1 4.998077736831e-1 1.722756717325e-1 4.994872002383e-1 4.666974828367e-2 3.435931067415e-2 1.662677736326e-3 3.558865096946e-2 4.769852475953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000017694258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796390079788e-1 5.165636014802e-1 4.481666461129e-1 7.531916756135e-1 4.550051540048e-1 4.977830498931e-1 1.828712152441e-1 4.989246863514e-1 4.664241085650e-2 3.509896660173e-2 3.066117635768e-3 3.564110605127e-2 4.742405643436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992549699802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778921936472e-1 5.195887710626e-1 4.463237761408e-1 7.511297168541e-1 4.436858032952e-1 5.082944274970e-1 1.792872933926e-1 5.005681668952e-1 4.917990222135e-2 3.376634063481e-2 2.527308198660e-3 3.416648005867e-2 4.613951990416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984875497126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899134726121e-1 5.864397693508e-1 3.845413928382e-1 5.921371010528e-1 3.922565600427e-1 5.467071111037e-1 2.892175808090e-1 5.210333586334e-1 5.043750791968e-2 6.191686461098e-2 5.888958961566e-2 5.617875023490e-2 5.520643830255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980751282599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955902424695e-1 5.853435624987e-1 3.952851909028e-1 5.785898640247e-1 3.934364907246e-1 5.434403841821e-1 2.895278111491e-1 5.199759508661e-1 5.031843194011e-2 5.803904866757e-2 6.432542548492e-2 5.551926414283e-2 5.135961554614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014609043893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932435069483e-1 5.108780858152e-1 4.772614287698e-1 7.602529334336e-1 4.473230770471e-1 4.648677698279e-1 1.825831420968e-1 5.173429729107e-1 4.588445772583e-2 2.507169932776e-2 5.938328888243e-3 3.527822065773e-2 4.868342044441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996427050208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803055585163e-1 5.173218151641e-1 4.480757120356e-1 7.554558936079e-1 4.479176317394e-1 5.029291515988e-1 1.780761909402e-1 5.025659908254e-1 4.780094715827e-2 3.308219106082e-2 2.539792121636e-3 3.373996220300e-2 4.661621323629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997286187188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793736387946e-1 5.184064858480e-1 4.413895786204e-1 7.566784830562e-1 4.439612132129e-1 5.079932838399e-1 1.763150991132e-1 5.093259128426e-1 4.717301791446e-2 3.292021742618e-2 2.067065023019e-3 3.337493302239e-2 4.830725847422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010928680878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919313105977e-1 5.108371044822e-1 4.431771529559e-1 7.526539143764e-1 4.725472175383e-1 5.110072000695e-1 1.849633829069e-1 4.826386472352e-1 4.774884739096e-2 3.313088951062e-2 5.595851207584e-3 2.785096924257e-2 4.684619336431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995292174716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802291805883e-1 5.177401622303e-1 4.507457802027e-1 7.548248936003e-1 4.412891404455e-1 5.058187925906e-1 1.768448949586e-1 5.035650704142e-1 4.833377679604e-2 3.340332773503e-2 2.765695921580e-3 3.328568158994e-2 4.644577764267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994143447850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835470234553e-1 5.167100777391e-1 4.431564119316e-1 7.500158349781e-1 4.563026692878e-1 5.006304874011e-1 1.803575051524e-1 5.002658546352e-1 4.539751218775e-2 3.282446761237e-2 3.960961408471e-3 3.243916680394e-2 4.853547525642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977335884328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943015558825e-1 5.858730063939e-1 4.320517021706e-1 5.480773835717e-1 3.888854832124e-1 4.951413338105e-1 2.980514395515e-1 5.574697587920e-1 5.002869411234e-2 4.364125618157e-2 7.264439252675e-2 6.465952726839e-2 4.651035085400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018042892802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937304697270e-1 5.113552151534e-1 4.665411413427e-1 7.551675321190e-1 4.697048554874e-1 4.957694611717e-1 1.849293986397e-1 4.793960478140e-1 4.739485638689e-2 3.219532779147e-2 7.305879920160e-3 2.779260798278e-2 4.676009926559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998507935104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777887295102e-1 5.192836837290e-1 4.460216297658e-1 7.594691405847e-1 4.449707144038e-1 5.050153827377e-1 1.751250840721e-1 5.066663942221e-1 4.768924503750e-2 3.430282782446e-2 2.012983293063e-3 3.260065621404e-2 4.756146370975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001997738627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816921668878e-1 5.154110165061e-1 4.528877053702e-1 7.615388845175e-1 4.431476786388e-1 5.004106433671e-1 1.795081140153e-1 5.029287573446e-1 4.776704045762e-2 3.431909966309e-2 3.066804337043e-3 3.307615135773e-2 4.624367616434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995512407456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791273449836e-1 5.174887609279e-1 4.417088002771e-1 7.534139816763e-1 4.535920469302e-1 5.068528157578e-1 1.806632929452e-1 4.971668123957e-1 4.738260648065e-2 3.533662579190e-2 3.303289469973e-3 3.259157377010e-2 4.688445604957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019782468409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968449789698e-1 5.067881982539e-1 4.640644203611e-1 7.697419147526e-1 4.509539559715e-1 5.023418512207e-1 1.778413677310e-1 4.879745162983e-1 4.952107022872e-2 3.333857562721e-2 5.602964201977e-3 2.897925555742e-2 4.578939923516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002174011476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832842078376e-1 5.158746570483e-1 4.532704051551e-1 7.633142613555e-1 4.408034867183e-1 5.061608166701e-1 1.716943658714e-1 5.018753459807e-1 4.946257527749e-2 3.664818026331e-2 1.698039445107e-3 3.264631457130e-2 4.544135528212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997491843105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768701469708e-1 5.190762248082e-1 4.484127806651e-1 7.571011246282e-1 4.484482709417e-1 4.995731554633e-1 1.767061336932e-1 5.060270683307e-1 4.671512488846e-2 3.518531248615e-2 2.688308374598e-3 3.293313658127e-2 4.775505527369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015807351290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922959124547e-1 5.109062096897e-1 4.471076286177e-1 7.579199094553e-1 4.791911432969e-1 5.076097211719e-1 1.824286098077e-1 4.768293253168e-1 4.776804630318e-2 3.378346898645e-2 5.849488806421e-3 2.711201134279e-2 4.700587604020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998696363076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818934136503e-1 5.168187011173e-1 4.445506316642e-1 7.627894586946e-1 4.491162138495e-1 5.023601097980e-1 1.736380003768e-1 5.039910392491e-1 4.665560957145e-2 3.345210495088e-2 1.894540446206e-3 3.340831178317e-2 4.812822792481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998068590148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831649172488e-1 5.153581384845e-1 4.438149640218e-1 7.644584166140e-1 4.516069447892e-1 5.025514927722e-1 1.723725390046e-1 5.024661146566e-1 4.670910448750e-2 3.304939401036e-2 2.150875105190e-3 3.295111794068e-2 4.741457101241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998087821347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804589661276e-1 5.170313846197e-1 4.472469826883e-1 7.551799205068e-1 4.428659308724e-1 5.034266972924e-1 1.797116201941e-1 5.083580970383e-1 4.748795339302e-2 3.179202254976e-2 2.833543497711e-3 3.452858617026e-2 4.716611639681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987648934835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932296055563e-1 5.858464349401e-1 3.977583991675e-1 5.939093627895e-1 3.819699157313e-1 5.404029183308e-1 2.881418038917e-1 5.235950862299e-1 5.154935941352e-2 5.866685231419e-2 5.797413005418e-2 6.061958148293e-2 5.398548493297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974073534374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945349994193e-1 5.863674981889e-1 3.785076352619e-1 5.795825444380e-1 4.021645276705e-1 5.517865071315e-1 2.832543852086e-1 5.216945061584e-1 4.830224726104e-2 6.107046343024e-2 6.365899269386e-2 5.040941591650e-2 5.273981159561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015205162571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918839118722e-1 5.101115599555e-1 4.617590421279e-1 7.688304706903e-1 4.489880289643e-1 4.803249143148e-1 1.761217147044e-1 5.162829368466e-1 4.646089782514e-2 2.655069642298e-2 4.130773511554e-3 3.430368828998e-2 4.945652704521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995907221466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768578402132e-1 5.188873907013e-1 4.522486454348e-1 7.523185623324e-1 4.428691113442e-1 4.983458082422e-1 1.802948052291e-1 5.076225544028e-1 4.733542560661e-2 3.479253133495e-2 2.871087978132e-3 3.453679622521e-2 4.692666242061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021808987173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997690200892e-1 5.063369053422e-1 4.612909094329e-1 7.657654491773e-1 4.566571333615e-1 4.804497545084e-1 1.765025659642e-1 5.113956740347e-1 4.626562026870e-2 2.678099178129e-2 3.787533129723e-3 3.688232554189e-2 4.992510454119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015989728070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964658847963e-1 5.085432929323e-1 4.423458690912e-1 7.664577182422e-1 4.675762552980e-1 5.112808903549e-1 1.755013326085e-1 4.855746069841e-1 4.888196860444e-2 3.348773998652e-2 3.444389034803e-3 2.942125279236e-2 4.700852734426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998062577673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791059152745e-1 5.175691059571e-1 4.497792798320e-1 7.615668298556e-1 4.400844926638e-1 5.053267062481e-1 1.761193411521e-1 5.044717905344e-1 4.852282039315e-2 3.435683212158e-2 2.160574257157e-3 3.285760300806e-2 4.614128637596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997975428102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791648862348e-1 5.177336680642e-1 4.403448275720e-1 7.630387807929e-1 4.480496202141e-1 5.055767104124e-1 1.722728673089e-1 5.079087562047e-1 4.682911821139e-2 3.463766633370e-2 1.697348698831e-3 3.263269360089e-2 4.808848445326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984723467967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866823927790e-1 5.864020810609e-1 4.029560821613e-1 5.883383643950e-1 3.839126140773e-1 5.342909021494e-1 2.975149639269e-1 5.201930965573e-1 5.182193670188e-2 5.926038218621e-2 5.890554046808e-2 6.034814363729e-2 5.409696786663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014054531678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967931110250e-1 5.076423573862e-1 4.510045534246e-1 7.549366104352e-1 4.669100073277e-1 5.029805240746e-1 1.839683727365e-1 4.870739077138e-1 4.751752262571e-2 3.301886062859e-2 5.160629008048e-3 2.952344548121e-2 4.752462981061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992631846571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771236040434e-1 5.196316758496e-1 4.418640537827e-1 7.537607876526e-1 4.446265810610e-1 5.087214107486e-1 1.782281198172e-1 5.053934428239e-1 4.804594456791e-2 3.326992809097e-2 2.563352805081e-3 3.265147735251e-2 4.675146797527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992855206367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764688450299e-1 5.187828929240e-1 4.509935765999e-1 7.527812345461e-1 4.358422367817e-1 5.012791428680e-1 1.809906161694e-1 5.124187879801e-1 4.782647126667e-2 3.231472895267e-2 2.817661430960e-3 3.353245452184e-2 4.680655729544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017164720141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971735533186e-1 5.077167891172e-1 4.463169050110e-1 7.513056779196e-1 4.814335576142e-1 5.071221631405e-1 1.897964843967e-1 4.749103202587e-1 4.712958032962e-2 3.373659453871e-2 7.213924196229e-3 2.645598842848e-2 4.685318187137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977307367518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892095501783e-1 5.867142902640e-1 3.831060364670e-1 5.676001305920e-1 4.113171296600e-1 5.476715777203e-1 2.982954485015e-1 5.138385269174e-1 4.821870572390e-2 6.168385222120e-2 6.688487710384e-2 5.109263164904e-2 5.167461051947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015308315705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934711785561e-1 5.100213324030e-1 4.640082927176e-1 7.609234673373e-1 4.456096887063e-1 4.810973822891e-1 1.788482171544e-1 5.191922779812e-1 4.659640381719e-2 2.633387451858e-2 4.744400949581e-3 3.559450250257e-2 4.886729677183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997186150707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794834311101e-1 5.183845852192e-1 4.426818108273e-1 7.559603769028e-1 4.422437903732e-1 5.072251343108e-1 1.793360193614e-1 5.053770268997e-1 4.821553362216e-2 3.329807430615e-2 2.847453706649e-3 3.501156212797e-2 4.712135193980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994127085778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791396418707e-1 5.183361254044e-1 4.453206052447e-1 7.599926300099e-1 4.483932805002e-1 5.060012891951e-1 1.726705581039e-1 5.030090702761e-1 4.741880150444e-2 3.228855780734e-2 1.972969598535e-3 3.247131598420e-2 4.711224027878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999760710283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820631980711e-1 5.164398286520e-1 4.508122416820e-1 7.566391825534e-1 4.482474731955e-1 4.984933588409e-1 1.798589553734e-1 5.037612137242e-1 4.661211222823e-2 3.239726267310e-2 3.284347835851e-3 3.345589796164e-2 4.769563749208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999249678202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825191593582e-1 5.156945160440e-1 4.544434233125e-1 7.541023132432e-1 4.437732641125e-1 4.949142530751e-1 1.810373238201e-1 5.072817872719e-1 4.719590116348e-2 3.220628233376e-2 3.911784961371e-3 3.509995922788e-2 4.706971027761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018009605422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987756727656e-1 5.062170006094e-1 4.887418113309e-1 7.451409548564e-1 4.498449247410e-1 4.556720149076e-1 1.953806386781e-1 5.168758564813e-1 4.482425896406e-2 2.439514820043e-2 8.126246713165e-3 3.617995129905e-2 4.783512587496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992367794265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804507319340e-1 5.178802995357e-1 4.410477668091e-1 7.507151397355e-1 4.491706536500e-1 5.031885770136e-1 1.789492837967e-1 5.061711782853e-1 4.598163754975e-2 3.265510477736e-2 2.862932193789e-3 3.429547982636e-2 4.899900915817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995776609663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814955616702e-1 5.172222625593e-1 4.500708501031e-1 7.612480785702e-1 4.445392043333e-1 5.023635524448e-1 1.718593429642e-1 5.053622822862e-1 4.762498151901e-2 3.193425503573e-2 2.181149098068e-3 3.292961489761e-2 4.694547418145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997609208748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832301633258e-1 5.151727297189e-1 4.545357039924e-1 7.564922491617e-1 4.483686783823e-1 4.967324573642e-1 1.793751231260e-1 5.004493577756e-1 4.747480955450e-2 3.152589727315e-2 3.789536197108e-3 3.428277679153e-2 4.617972608526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997312139479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836980014143e-1 5.156302577971e-1 4.485803247107e-1 7.565763676126e-1 4.478404847186e-1 4.994661211542e-1 1.784701051430e-1 5.051340249952e-1 4.680881316745e-2 3.098283876215e-2 3.732436992904e-3 3.320070958759e-2 4.719165342340e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997388394317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213631552250e0 4.012742228787e-1 1.175140734855e0 1.139833642332e0 1.872692410741e0 1.410524938418e-1 7.582815527297e-2 -6.981063117428e-2 5.258037168731e-3 1.669619757006e-2 1.258123453270e-2 9.582522157536e-3 3.627821891028e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995202273515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219264227912e0 3.978158197009e-1 1.695237237964e0 1.131043509303e0 1.357230033909e0 -1.525941541143e-2 7.383443103460e-2 8.866422015905e-2 4.047948224448e-3 1.117642066099e-2 1.257573785551e-2 1.470238823861e-2 4.869713964242e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981995019259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198971309747e0 4.098102954903e-1 1.696928289462e0 1.128271964024e0 1.340338251670e0 -1.193517423323e-2 7.576133472096e-2 9.617888162208e-2 3.879982091283e-3 1.139868209435e-2 1.281955226243e-2 1.501823024112e-2 4.553420065208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990616370933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203980023377e0 4.065460751524e-1 1.161554957519e0 1.142427741608e0 1.871927745713e0 1.463054605961e-1 7.731898947171e-2 -6.746195285752e-2 5.090967738592e-3 1.728019892733e-2 1.245013820604e-2 9.791801637502e-3 3.404223844505e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995438272675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226133735896e0 3.946005210544e-1 1.695443811193e0 1.137264492812e0 1.346552968454e0 -1.478859493589e-2 7.494744610127e-2 8.824396100918e-2 4.000039928401e-3 1.107585955939e-2 1.252814578524e-2 1.468648389443e-2 4.749401923988e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988863966047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208388423329e0 4.038567013915e-1 1.691099664073e0 1.129014897480e0 1.349737861454e0 -1.132103301156e-2 7.589174726747e-2 9.430290564712e-2 4.186518216320e-3 1.124149024694e-2 1.285780574175e-2 1.477968258556e-2 4.827301626494e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996895592973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230176041123e0 3.928601612059e-1 1.171154609317e0 1.144178010491e0 1.866823323913e0 1.389582754472e-1 7.338849838369e-2 -6.748500871073e-2 5.085239935755e-3 1.615971177285e-2 1.270880451375e-2 9.039994872284e-3 3.847930707147e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992261226735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216391091135e0 4.017710980281e-1 1.662491213900e0 1.125181528358e0 1.389048031623e0 -5.631425421733e-3 7.630393711809e-2 7.883148689495e-2 3.771627733041e-3 1.142421517135e-2 1.249456799181e-2 1.540571304441e-2 4.778141158914e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948836295060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155680489851e0 4.333697074478e-1 1.116512207011e0 1.114439588674e0 1.839409773443e0 1.931085085567e-1 8.824313064047e-2 -4.387339938993e-2 5.388368157936e-3 1.745843413125e-2 1.527701738510e-2 9.565778019311e-3 4.256691131828e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983402419854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202682166158e0 4.086639762699e-1 1.667766524719e0 1.128192889784e0 1.362675511979e0 -4.304919916278e-3 7.951532885693e-2 8.967297726015e-2 4.034301041547e-3 1.143449736849e-2 1.253261477414e-2 1.555574381218e-2 4.980807746736e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983386807915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208421135120e0 4.055912099288e-1 1.678164086972e0 1.120093304855e0 1.371664684587e0 -8.077253806577e-3 7.628083949510e-2 8.393358239160e-2 3.816038297471e-3 1.138985425584e-2 1.250679447803e-2 1.506926353670e-2 4.533267805199e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981097930274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199730543561e0 4.093781301704e-1 1.707944495673e0 1.115474671971e0 1.331913423044e0 -1.247692346660e-2 7.830892437880e-2 1.023263407291e-1 4.138270949632e-3 1.124013856487e-2 1.314652897522e-2 1.507776491189e-2 4.895620811534e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970538876131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188149806623e0 4.169159217946e-1 1.675480185734e0 1.117704657169e0 1.345942736878e0 -3.775377764923e-3 7.959569910477e-2 1.019970895179e-1 4.049377823001e-3 1.159261170174e-2 1.304124562981e-2 1.518341941151e-2 4.661502509324e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963739904462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173357606673e0 4.242591063208e-1 1.674843921664e0 1.113767463985e0 1.335816022972e0 9.191901233577e-4 8.132861516423e-2 1.101247412975e-1 4.067379591012e-3 1.155849659659e-2 1.374347874644e-2 1.518962059224e-2 4.764260735669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004392389956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237705059041e0 3.884517093867e-1 1.693271491653e0 1.150241742832e0 1.358569362110e0 -1.787464072156e-2 6.983515504532e-2 7.804973011834e-2 3.904736868979e-3 1.095037601907e-2 1.212039794731e-2 1.437155585324e-2 4.795713802526e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978675440393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200421209303e0 4.088216160512e-1 1.154392589997e0 1.127002744669e0 1.852826596638e0 1.602905303242e-1 8.049675610108e-2 -5.472656929398e-2 5.319222249609e-3 1.686170945704e-2 1.361666205303e-2 9.216153357771e-3 4.136219485646e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984873180203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209901786685e0 4.037195925878e-1 1.171004636508e0 1.130038239479e0 1.854407113671e0 1.525368234480e-1 7.599957819791e-2 -6.090628577879e-2 5.259747924761e-3 1.644938244504e-2 1.325923941726e-2 9.223954320457e-3 3.979371297681e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964150453781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173762856237e0 4.235955781474e-1 1.667439333676e0 1.127522835348e0 1.328110589003e0 3.235197873574e-3 8.056317291993e-2 1.103974987233e-1 4.267514306204e-3 1.160723272041e-2 1.366445336407e-2 1.512905564671e-2 4.855135814658e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.104630747456e-2" y3="-1.127797974341e-2" z3="2.516909670031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190932856039e0" y3="6.976258956548e-1" z3="-1.088362437363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154832843810e0" y3="2.145203006513e0" z3="-3.631900033100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.447561827346e-2" y3="2.893493996966e0" z3="3.881055877805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517425257532e0" y3="-7.907253310511e-4" z3="5.914025599536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270873967908e0" y3="6.830920763344e-1" z3="-2.377016259063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278817714080e0" y3="2.196456297863e0" z3="-1.718797764380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518110916141e0" y3="2.871977357927e0" z3="1.363602116051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952738938768e0" y3="1.911427936793e-2" z3="2.928325253079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711716151783e0" y3="7.237616308196e-1" z3="-2.942266626376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690517866629e0" y3="2.148344413258e0" z3="-3.583070076916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910272505040e0" y3="2.894614214748e0" z3="-2.405325462481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379506450448e0" y3="-1.454896343885e-2" z3="-4.507644723033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183279363964e0" y3="6.908310325334e-1" z3="-1.244124268350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217426781283e0" y3="2.141034334934e0" z3="-3.610691240517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402917265759e0" y3="2.874716480398e0" z3="4.463604792990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880031931991e0" y3="-1.726895580469e-2" z3="1.158150635353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651402676990e0" y3="6.869258693948e-1" z3="-2.221943282411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662151037758e0" y3="2.188312774229e0" z3="-7.385777450406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866236285493e0" y3="2.853738060070e0" z3="3.844982399868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230267313935e1" y3="-1.175430964675e-2" z3="2.310563645408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106531464904e1" y3="7.013083250127e-1" z3="2.363319641161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106559271588e1" y3="2.138883992835e0" z3="3.680362386568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227594576386e1" y3="2.862636010289e0" z3="3.942540163590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471750692605e1" y3="1.709026708454e-2" z3="-4.400429672425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351582375875e1" y3="6.946245863793e-1" z3="1.120088995217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346709157179e1" y3="2.150482510106e0" z3="-5.800463134308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473948536450e1" y3="2.905141756117e0" z3="-1.532577012929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723960919475e1" y3="-2.760272592845e-2" z3="-3.638021341998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593337331996e1" y3="7.406506056409e-1" z3="-4.139464566574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599056709358e1" y3="2.170194660537e0" z3="-1.612592597794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719135129118e1" y3="2.838660373786e0" z3="-9.334336856932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969242668233e1" y3="2.741222988583e-2" z3="-1.216785879510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846477362964e1" y3="7.413210381075e-1" z3="-1.685975176469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340711630e1" y3="2.116475950296e0" z3="-1.753801984494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965848989941e1" y3="2.881610587544e0" z3="-3.053989417998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601131498888e-2" y3="4.242751425141e0" z3="3.256346371380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234373278370e0" y3="4.953462803188e0" z3="3.542506287731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229025373489e0" y3="6.380502483223e0" z3="5.237795642480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.258874772736e-3" y3="7.092312575008e0" z3="5.710846411631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496621342636e0" y3="4.272780684241e0" z3="3.649077816637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255578178212e0" y3="4.975119421781e0" z3="4.714264824289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243326970977e0" y3="6.374258573395e0" z3="5.518046825592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475974417546e0" y3="7.110010651079e0" z3="4.240544512640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936077837444e0" y3="4.285889638851e0" z3="1.782213097707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722142866257e0" y3="4.976573580523e0" z3="3.794286450773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731342763293e0" y3="6.400238716996e0" z3="3.509433854491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926088800183e0" y3="7.069441817283e0" z3="9.453575463734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388132105125e0" y3="4.239754785273e0" z3="2.584952686155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152013947424e0" y3="4.961786496275e0" z3="2.361079021918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164238108839e0" y3="6.381214499089e0" z3="1.751273399528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390001097257e0" y3="7.049972699027e0" z3="9.028533383654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846063908612e0" y3="4.255698457834e0" z3="5.536484449606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613685042280e0" y3="4.955926973940e0" z3="4.474640127132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608479016840e0" y3="6.361111967218e0" z3="3.238516333663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850234860613e0" y3="7.052543822197e0" z3="2.914552944225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229793011208e1" y3="4.257180258667e0" z3="5.308954210380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107417719700e1" y3="4.969414434629e0" z3="6.284094812486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105779085832e1" y3="6.391790448713e0" z3="5.066553778178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230523837263e1" y3="7.119077502897e0" z3="4.198820959157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475373096734e1" y3="4.308083220088e0" z3="2.401051018100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354433139407e1" y3="4.986271180010e0" z3="4.595525252783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354249083074e1" y3="6.400082858332e0" z3="4.974182197387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477268116333e1" y3="7.099446209829e0" z3="3.807595784980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721858944711e1" y3="4.270253655226e0" z3="4.646653180466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598554310841e1" y3="4.989719342310e0" z3="1.881534195296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597609220755e1" y3="6.390775003034e0" z3="2.552085519233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684920520e1" y3="7.129822488297e0" z3="-4.762111222186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967758789357e1" y3="4.273237041324e0" z3="1.294201387127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843561121036e1" y3="4.939692263121e0" z3="1.378075333124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848445024696e1" y3="6.386444370272e0" z3="-9.136520895065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968899230279e1" y3="7.106324188289e0" z3="3.693024744798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.501521478711e-2" y3="8.490505052233e0" z3="4.170660066926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223575824513e0" y3="9.223667203672e0" z3="3.840253851335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224892416739e0" y3="1.065731241336e1" z3="2.564182531953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.012648745109e-2" y3="1.137761945980e1" z3="4.988164591807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455719225895e0" y3="8.474276115726e0" z3="2.200448338275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200323501021e0" y3="9.165577296637e0" z3="2.439025121566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218099762140e0" y3="1.063750644807e1" z3="-2.103147001563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487725363567e0" y3="1.135751827287e1" z3="-2.415551716554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897976275503e0" y3="8.455274498550e0" z3="-3.613381688293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630185541684e0" y3="9.201887285617e0" z3="-2.455675525845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683286510439e0" y3="1.065576099144e1" z3="-3.615263460781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912827036385e0" y3="1.133707275519e1" z3="1.007809101250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416149644803e0" y3="8.471281251005e0" z3="-2.405793724870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155554417435e0" y3="9.231616118761e0" z3="-4.129755415825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150443969027e0" y3="1.064832072392e1" z3="-2.358031548013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360042333806e0" y3="1.131718886305e1" z3="1.515808000208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838465832856e0" y3="8.451978174099e0" z3="-1.392224996591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620079871869e0" y3="9.221245630132e0" z3="4.124144782802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611770323452e0" y3="1.059408731270e1" z3="1.109767628067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857103367739e0" y3="1.131225697711e1" z3="1.429594078247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232234022398e1" y3="8.453347966459e0" z3="6.263911938367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111166251868e1" y3="9.192997516977e0" z3="-2.808609140831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108394553581e1" y3="1.064527860821e1" z3="-3.898284768896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228657596393e1" y3="1.134632607012e1" z3="2.861342019016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479653705951e1" y3="8.497548190330e0" z3="1.249920790538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355973721195e1" y3="9.125473061563e0" z3="-2.337241056045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046644436e1" y3="1.068680725942e1" z3="-3.002459794041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477610370633e1" y3="1.138149716661e1" z3="-2.514453003834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721517905981e1" y3="8.560855733321e0" z3="2.041016388733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598814281208e1" y3="9.239798303428e0" z3="1.003343297393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599108606174e1" y3="1.066917692468e1" z3="1.550091802056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722892161007e1" y3="1.134259895461e1" z3="1.161468489616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966513482858e1" y3="8.513744663250e0" z3="3.869785916102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842930559671e1" y3="9.233657985244e0" z3="3.084788797931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843017584700e1" y3="1.066039506926e1" z3="2.944979497291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967631275927e1" y3="1.136627984469e1" z3="2.893592164584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.565308980402e-3" y3="1.276047667070e1" z3="-3.593708069407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203794362225e0" y3="1.350355217648e1" z3="1.262892770733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223213787208e0" y3="1.491127115691e1" z3="5.670653706071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.797646856742e-2" y3="1.564653416757e1" z3="-3.196317050765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493626704471e0" y3="1.275394188809e1" z3="4.007391586111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257412908211e0" y3="1.345159723631e1" z3="-3.057012082731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279073522709e0" y3="1.493108320427e1" z3="-3.570911436429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488621339261e0" y3="1.562975524993e1" z3="8.982918490148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910166117065e0" y3="1.274967177807e1" z3="2.815850367579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688831564262e0" y3="1.346486606827e1" z3="2.070327134508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680432445736e0" y3="1.490361856832e1" z3="2.486612841172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911618311922e0" y3="1.560159820217e1" z3="3.565197328450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372185888676e0" y3="1.273671521705e1" z3="3.206864787432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147128648473e0" y3="1.345241077500e1" z3="3.672955243934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150847603401e0" y3="1.487273176260e1" z3="3.666497395744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379737530782e0" y3="1.554807772696e1" z3="2.572511956940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849723907054e0" y3="1.272214052781e1" z3="2.309908998087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602240586480e0" y3="1.344019753160e1" z3="2.899458739066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582605449010e0" y3="1.484598138882e1" z3="2.186571422403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806759844969e0" y3="1.557246912222e1" z3="-1.480945882941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229791718064e1" y3="1.273705621908e1" z3="2.492243093341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106770917234e1" y3="1.341272100147e1" z3="2.301933421671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109454784319e1" y3="1.483025837198e1" z3="-8.980384529772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233291416838e1" y3="1.556631367550e1" z3="6.027209248806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473209284948e1" y3="1.277925843320e1" z3="1.592223132242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352872463153e1" y3="1.346789299712e1" z3="2.668595070382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352339211734e1" y3="1.490393872994e1" z3="2.405050484920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477213026140e1" y3="1.563746456686e1" z3="3.082183304871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725760164275e1" y3="1.278566006913e1" z3="-7.823080170528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596871910234e1" y3="1.353309171683e1" z3="-2.535434559752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599698013110e1" y3="1.494821569526e1" z3="3.287328276273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722079098308e1" y3="1.562933875135e1" z3="3.964633906705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968673189403e1" y3="1.279309466790e1" z3="2.562435800770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848065309475e1" y3="1.351112242260e1" z3="2.358900320535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846426776306e1" y3="1.490832909227e1" z3="3.279467902589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969474646572e1" y3="1.561720978357e1" z3="2.738933839807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.661615306611e-4" y3="1.710874307975e1" z3="-9.132205056476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231255861022e0" y3="1.777609140231e1" z3="3.129437830633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217787847473e0" y3="1.918840343649e1" z3="3.260395002039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.045389450235e-2" y3="1.988133147449e1" z3="2.373834924904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473310827070e0" y3="1.703118779651e1" z3="2.471254496897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268111547512e0" y3="1.777782222052e1" z3="1.796750325390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264384291251e0" y3="1.916131913724e1" z3="2.672504003232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506537354444e0" y3="1.987274223642e1" z3="2.661473395670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904007881424e0" y3="1.700469372328e1" z3="3.350702663368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703197904691e0" y3="1.773243063009e1" z3="3.720407123824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718518541760e0" y3="1.916192282413e1" z3="3.159847349308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947136208427e0" y3="1.988040942343e1" z3="2.035459460515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397515647266e0" y3="1.697667198532e1" z3="-7.786395143618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121394291270e0" y3="1.773000865789e1" z3="-3.127067211082e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161186371280e0" y3="1.917622848907e1" z3="1.657997463644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382880577277e0" y3="1.985175810408e1" z3="9.088641844891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846811010024e0" y3="1.703131466979e1" z3="3.616504760238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640833583657e0" y3="1.773235712441e1" z3="8.562228417739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629798838951e0" y3="1.912924518779e1" z3="9.796815409249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859228273465e0" y3="1.983455154096e1" z3="1.354563255063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230125760474e1" y3="1.698561848873e1" z3="-2.613836967623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105836057568e1" y3="1.771947496270e1" z3="-1.866612490820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108018381869e1" y3="1.912031381859e1" z3="9.937426838557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237259108e1" y3="1.984809276663e1" z3="1.273244603450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479298461314e1" y3="1.703223030128e1" z3="2.232089077243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358540841520e1" y3="1.774198910399e1" z3="-1.794909709410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354229206239e1" y3="1.917924195129e1" z3="4.697706185483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475367712509e1" y3="1.987861089078e1" z3="3.418876895572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722457439248e1" y3="1.704722167630e1" z3="4.416813493678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599846804957e1" y3="1.775000690246e1" z3="3.203874306106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600373608939e1" y3="1.916335905769e1" z3="1.165989802983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721418348145e1" y3="1.984129790612e1" z3="5.844663452689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968627097244e1" y3="1.705532045442e1" z3="3.668815508064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845263022997e1" y3="1.776289043770e1" z3="4.317732468560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844389746396e1" y3="1.917162989754e1" z3="2.805216909204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967054678632e1" y3="1.989415584172e1" z3="2.217559216792e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.300911396951e-1" y3="1.654600004567e1" z3="-1.450456328038e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673646896816e0" y3="1.729875505247e1" z3="-1.296331459526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302830958594e1" y3="1.734466106323e1" z3="-1.474876911052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383110495172e0" y3="1.415908825123e1" z3="-1.581442150537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042534145024e1" y3="1.511647832675e1" z3="-1.381471661880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661688163208e1" y3="1.324617646925e1" z3="-1.304926962597e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147508474318e0" y3="9.746458564989e0" z3="-1.349242894356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905955460508e0" y3="8.844920731009e0" z3="-1.586018073250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353530894535e1" y3="9.864271924036e0" z3="-1.477450657773e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.098900209404e0" y3="8.713156065005e0" z3="-1.542242800959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043512214697e1" y3="8.696560760274e0" z3="-1.468022403803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788397921487e1" y3="6.787050236479e0" z3="-1.277716319999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.771051032392e0" y3="2.631401306510e0" z3="-1.578925809096e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537687856889e0" y3="2.631755201079e0" z3="-1.531301028761e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393560047481e1" y3="2.618970273771e0" z3="-1.364311076047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284077743707e0" y3="1.474341523011e0" z3="-1.447206275268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767595464110e0" y3="1.527419149268e0" z3="-1.390865387915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656802780653e1" y3="2.485905520774e-1" z3="-1.620188245585e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.011,-.0113,.0252;-1.1909,.6976,-.1088;-1.1548,2.1452,-.3632;.0345,2.8935,.0388;2.5174,-.0008,.0591;1.2709,.6831,-.2377;1.2788,2.1965,-.1719;2.5181,2.872,.1364;4.9527,.0191,.0293;3.7117,.7238,-.0294;3.6905,2.1483,-.0358;4.9103,2.8946,-.2405;7.3795,-.0145,-.0451;6.1833,.6908,-.1244;6.2174,2.141,-.3611;7.4029,2.8747,.0446;9.88,-.0173,.1158;8.6514,.6869,-.2222;8.6622,2.1883,-.0739;9.8662,2.8537,.3845;12.3027,-.0118,.2311;11.0653,.7013,.2363;11.0656,2.1389,.368;12.2759,2.8626,.3943;14.7175,.0171,-.044;13.5158,.6946,.112;13.4671,2.1505,-.058;14.7395,2.9051,-.1533;17.2396,-.0276,-.3638;15.9334,.7407,-.4139;15.9906,2.1702,-.1613;17.1914,2.8387,-.0933;19.6924,.0274,-.0122;18.4648,.7413,-.1686;18.4234,2.1165,-.1754;19.6585,2.8816,-.3054;.016,4.2428,.3256;-1.2344,4.9535,.3543;-1.229,6.3805,.5238;-.0023,7.0923,.5711;2.4966,4.2728,.3649;1.2556,4.9751,.4714;1.2433,6.3743,.5518;2.476,7.11,.4241;4.9361,4.2859,.1782;3.7221,4.9766,.3794;3.7313,6.4002,.3509;4.9261,7.0694,.0945;7.3881,4.2398,.2585;6.152,4.9618,.2361;6.1642,6.3812,.1751;7.39,7.05,.0903;9.8461,4.2557,.5536;8.6137,4.9559,.4475;8.6085,6.3611,.3239;9.8502,7.0525,.2915;12.2979,4.2572,.5309;11.0742,4.9694,.6284;11.0578,6.3918,.5067;12.3052,7.1191,.4199;14.7537,4.3081,.2401;13.5443,4.9863,.4596;13.5425,6.4001,.4974;14.7727,7.0994,.3808;17.2186,4.2703,.0465;15.9855,4.9897,.1882;15.9761,6.3908,.2552;17.1868,7.1298,-.0476;19.6776,4.2732,.1294;18.4356,4.9397,.1378;18.4845,6.3864,-.0091;19.689,7.1063,.3693;-.025,8.4905,.4171;-1.2236,9.2237,.384;-1.2249,10.6573,.2564;-.0201,11.3776,.0499;2.4557,8.4743,.22;1.2003,9.1656,.0244;1.2181,10.6375,-.2103;2.4877,11.3575,-.0242;4.898,8.4553,-.3613;3.6302,9.2019,-.2456;3.6833,10.6558,-.0362;4.9128,11.3371,.1008;7.4161,8.4713,-.2406;6.1556,9.2316,-.413;6.1504,10.6483,-.0236;7.36,11.3172,.1516;9.8385,8.452,-.1392;8.6201,9.2212,.0412;8.6118,10.5941,.111;9.8571,11.3123,.143;12.3223,8.4533,.0626;11.1117,9.193,-.2809;11.0839,10.6453,-.039;12.2866,11.3463,.0286;14.7965,8.4975,.125;13.5597,9.1255,-.2337;13.5405,10.6868,-.3002;14.7761,11.3815,-.0251;17.2152,8.5609,.2041;15.9881,9.2398,.1003;15.9911,10.6692,.0155;17.2289,11.3426,.1161;19.6651,8.5137,.387;18.4293,9.2337,.3085;18.4302,10.6604,.2945;19.6763,11.3663,.2894;-.0076,12.7605,-.0359;-1.2038,13.5036,.1263;-1.2232,14.9113,.0567;-.018,15.6465,-.3196;2.4936,12.7539,.0401;1.2574,13.4516,-.3057;1.2791,14.9311,-.3571;2.4886,15.6298,.0898;4.9102,12.7497,.2816;3.6888,13.4649,.207;3.6804,14.9036,.2487;4.9116,15.6016,.3565;7.3722,12.7367,.3207;6.1471,13.4524,.3673;6.1508,14.8727,.3666;7.3797,15.5481,.2573;9.8497,12.7221,.231;8.6022,13.4402,.2899;8.5826,14.846,.2187;9.8068,15.5725,-.1481;12.2979,12.7371,.2492;11.0677,13.4127,.2302;11.0945,14.8303,-.0898;12.3329,15.5663,.0603;14.7321,12.7793,.1592;13.5287,13.4679,.2669;13.5234,14.9039,.2405;14.7721,15.6375,.3082;17.2576,12.7857,-.0782;15.9687,13.5331,-.0254;15.997,14.9482,.3287;17.2208,15.6293,.3965;19.6867,12.7931,.2562;18.4807,13.5111,.2359;18.4643,14.9083,.3279;19.6947,15.6172,.2739;.0003,17.1087,-.0913;-1.2313,17.7761,.3129;-1.2178,19.1884,.326;.0205,19.8813,.2374;2.4733,17.0312,.2471;1.2681,17.7778,.1797;1.2644,19.1613,.2673;2.5065,19.8727,.2661;4.904,17.0047,.3351;3.7032,17.7324,.372;3.7185,19.1619,.316;4.9471,19.8804,.2035;7.3975,16.9767,-.0779;6.1214,17.73,0;6.1612,19.1762,.1658;7.3829,19.8518,.0909;9.8468,17.0313,.0362;8.6408,17.7324,.0856;8.6298,19.1292,.098;9.8592,19.8346,.1355;12.3013,16.9856,-.2614;11.0584,17.7195,-.0187;11.0802,19.1203,.0994;12.3124,19.8481,.1273;14.793,17.0322,.2232;13.5854,17.742,-.1795;13.5423,19.1792,.047;14.7537,19.8786,.0342;17.2246,17.0472,.4417;15.9985,17.75,.3204;16.0037,19.1634,.1166;17.2142,19.8413,.0584;19.6863,17.0553,.3669;18.4526,17.7629,.4318;18.4439,19.1716,.2805;19.6705,19.8942,.2218;-.1301,16.546,-1.4505;6.6736,17.2988,-1.2963;13.0283,17.3447,-1.4749;1.3831,14.1591,-1.5814;10.4253,15.1165,-1.3815;16.6169,13.2462,-1.3049;1.1475,9.7465,-1.3492;6.906,8.8449,-1.586;13.5353,9.8643,-1.4775;4.0989,8.7132,-1.5422;10.4351,8.6966,-1.468;17.884,6.7871,-1.2777;-1.7711,2.6314,-1.5789;5.5377,2.6318,-1.5313;13.9356,2.619,-1.3643;1.2841,1.4743,-1.4472;8.7676,1.5274,-1.3909;16.568,.2486,-1.6202;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="163">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.104630747456e-2" y3="-1.127797974341e-2" z3="2.516909670031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190932856039e0" y3="6.976258956548e-1" z3="-1.088362437363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154832843810e0" y3="2.145203006513e0" z3="-3.631900033100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.447561827346e-2" y3="2.893493996966e0" z3="3.881055877805e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517425257532e0" y3="-7.907253310511e-4" z3="5.914025599536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270873967908e0" y3="6.830920763344e-1" z3="-2.377016259063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278817714080e0" y3="2.196456297863e0" z3="-1.718797764380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518110916141e0" y3="2.871977357927e0" z3="1.363602116051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952738938768e0" y3="1.911427936793e-2" z3="2.928325253079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711716151783e0" y3="7.237616308196e-1" z3="-2.942266626376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690517866629e0" y3="2.148344413258e0" z3="-3.583070076916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910272505040e0" y3="2.894614214748e0" z3="-2.405325462481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379506450448e0" y3="-1.454896343885e-2" z3="-4.507644723033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183279363964e0" y3="6.908310325334e-1" z3="-1.244124268350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217426781283e0" y3="2.141034334934e0" z3="-3.610691240517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402917265759e0" y3="2.874716480398e0" z3="4.463604792990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880031931991e0" y3="-1.726895580469e-2" z3="1.158150635353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651402676990e0" y3="6.869258693948e-1" z3="-2.221943282411e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662151037758e0" y3="2.188312774229e0" z3="-7.385777450406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866236285493e0" y3="2.853738060070e0" z3="3.844982399868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230267313935e1" y3="-1.175430964675e-2" z3="2.310563645408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106531464904e1" y3="7.013083250127e-1" z3="2.363319641161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106559271588e1" y3="2.138883992835e0" z3="3.680362386568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227594576386e1" y3="2.862636010289e0" z3="3.942540163590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471750692605e1" y3="1.709026708454e-2" z3="-4.400429672425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351582375875e1" y3="6.946245863793e-1" z3="1.120088995217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346709157179e1" y3="2.150482510106e0" z3="-5.800463134308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473948536450e1" y3="2.905141756117e0" z3="-1.532577012929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723960919475e1" y3="-2.760272592845e-2" z3="-3.638021341998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593337331996e1" y3="7.406506056409e-1" z3="-4.139464566574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599056709358e1" y3="2.170194660537e0" z3="-1.612592597794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719135129118e1" y3="2.838660373786e0" z3="-9.334336856932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969242668233e1" y3="2.741222988583e-2" z3="-1.216785879510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846477362964e1" y3="7.413210381075e-1" z3="-1.685975176469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842340711630e1" y3="2.116475950296e0" z3="-1.753801984494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965848989941e1" y3="2.881610587544e0" z3="-3.053989417998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.601131498888e-2" y3="4.242751425141e0" z3="3.256346371380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234373278370e0" y3="4.953462803188e0" z3="3.542506287731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229025373489e0" y3="6.380502483223e0" z3="5.237795642480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.258874772736e-3" y3="7.092312575008e0" z3="5.710846411631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496621342636e0" y3="4.272780684241e0" z3="3.649077816637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255578178212e0" y3="4.975119421781e0" z3="4.714264824289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243326970977e0" y3="6.374258573395e0" z3="5.518046825592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.475974417546e0" y3="7.110010651079e0" z3="4.240544512640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936077837444e0" y3="4.285889638851e0" z3="1.782213097707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722142866257e0" y3="4.976573580523e0" z3="3.794286450773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731342763293e0" y3="6.400238716996e0" z3="3.509433854491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926088800183e0" y3="7.069441817283e0" z3="9.453575463734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388132105125e0" y3="4.239754785273e0" z3="2.584952686155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152013947424e0" y3="4.961786496275e0" z3="2.361079021918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164238108839e0" y3="6.381214499089e0" z3="1.751273399528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390001097257e0" y3="7.049972699027e0" z3="9.028533383654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846063908612e0" y3="4.255698457834e0" z3="5.536484449606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613685042280e0" y3="4.955926973940e0" z3="4.474640127132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608479016840e0" y3="6.361111967218e0" z3="3.238516333663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850234860613e0" y3="7.052543822197e0" z3="2.914552944225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229793011208e1" y3="4.257180258667e0" z3="5.308954210380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107417719700e1" y3="4.969414434629e0" z3="6.284094812486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105779085832e1" y3="6.391790448713e0" z3="5.066553778178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230523837263e1" y3="7.119077502897e0" z3="4.198820959157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475373096734e1" y3="4.308083220088e0" z3="2.401051018100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354433139407e1" y3="4.986271180010e0" z3="4.595525252783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354249083074e1" y3="6.400082858332e0" z3="4.974182197387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477268116333e1" y3="7.099446209829e0" z3="3.807595784980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721858944711e1" y3="4.270253655226e0" z3="4.646653180466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598554310841e1" y3="4.989719342310e0" z3="1.881534195296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597609220755e1" y3="6.390775003034e0" z3="2.552085519233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684920520e1" y3="7.129822488297e0" z3="-4.762111222186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967758789357e1" y3="4.273237041324e0" z3="1.294201387127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843561121036e1" y3="4.939692263121e0" z3="1.378075333124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848445024696e1" y3="6.386444370272e0" z3="-9.136520895065e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968899230279e1" y3="7.106324188289e0" z3="3.693024744798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.501521478711e-2" y3="8.490505052233e0" z3="4.170660066926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223575824513e0" y3="9.223667203672e0" z3="3.840253851335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224892416739e0" y3="1.065731241336e1" z3="2.564182531953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.012648745109e-2" y3="1.137761945980e1" z3="4.988164591807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455719225895e0" y3="8.474276115726e0" z3="2.200448338275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200323501021e0" y3="9.165577296637e0" z3="2.439025121566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218099762140e0" y3="1.063750644807e1" z3="-2.103147001563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487725363567e0" y3="1.135751827287e1" z3="-2.415551716554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897976275503e0" y3="8.455274498550e0" z3="-3.613381688293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630185541684e0" y3="9.201887285617e0" z3="-2.455675525845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683286510439e0" y3="1.065576099144e1" z3="-3.615263460781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912827036385e0" y3="1.133707275519e1" z3="1.007809101250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416149644803e0" y3="8.471281251005e0" z3="-2.405793724870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155554417435e0" y3="9.231616118761e0" z3="-4.129755415825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150443969027e0" y3="1.064832072392e1" z3="-2.358031548013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360042333806e0" y3="1.131718886305e1" z3="1.515808000208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838465832856e0" y3="8.451978174099e0" z3="-1.392224996591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620079871869e0" y3="9.221245630132e0" z3="4.124144782802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611770323452e0" y3="1.059408731270e1" z3="1.109767628067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857103367739e0" y3="1.131225697711e1" z3="1.429594078247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232234022398e1" y3="8.453347966459e0" z3="6.263911938367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111166251868e1" y3="9.192997516977e0" z3="-2.808609140831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108394553581e1" y3="1.064527860821e1" z3="-3.898284768896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228657596393e1" y3="1.134632607012e1" z3="2.861342019016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479653705951e1" y3="8.497548190330e0" z3="1.249920790538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355973721195e1" y3="9.125473061563e0" z3="-2.337241056045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354046644436e1" y3="1.068680725942e1" z3="-3.002459794041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477610370633e1" y3="1.138149716661e1" z3="-2.514453003834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721517905981e1" y3="8.560855733321e0" z3="2.041016388733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598814281208e1" y3="9.239798303428e0" z3="1.003343297393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599108606174e1" y3="1.066917692468e1" z3="1.550091802056e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722892161007e1" y3="1.134259895461e1" z3="1.161468489616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966513482858e1" y3="8.513744663250e0" z3="3.869785916102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842930559671e1" y3="9.233657985244e0" z3="3.084788797931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843017584700e1" y3="1.066039506926e1" z3="2.944979497291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967631275927e1" y3="1.136627984469e1" z3="2.893592164584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.565308980402e-3" y3="1.276047667070e1" z3="-3.593708069407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203794362225e0" y3="1.350355217648e1" z3="1.262892770733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223213787208e0" y3="1.491127115691e1" z3="5.670653706071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.797646856742e-2" y3="1.564653416757e1" z3="-3.196317050765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493626704471e0" y3="1.275394188809e1" z3="4.007391586111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257412908211e0" y3="1.345159723631e1" z3="-3.057012082731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279073522709e0" y3="1.493108320427e1" z3="-3.570911436429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488621339261e0" y3="1.562975524993e1" z3="8.982918490148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910166117065e0" y3="1.274967177807e1" z3="2.815850367579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688831564262e0" y3="1.346486606827e1" z3="2.070327134508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680432445736e0" y3="1.490361856832e1" z3="2.486612841172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911618311922e0" y3="1.560159820217e1" z3="3.565197328450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372185888676e0" y3="1.273671521705e1" z3="3.206864787432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147128648473e0" y3="1.345241077500e1" z3="3.672955243934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150847603401e0" y3="1.487273176260e1" z3="3.666497395744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379737530782e0" y3="1.554807772696e1" z3="2.572511956940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849723907054e0" y3="1.272214052781e1" z3="2.309908998087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.602240586480e0" y3="1.344019753160e1" z3="2.899458739066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582605449010e0" y3="1.484598138882e1" z3="2.186571422403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806759844969e0" y3="1.557246912222e1" z3="-1.480945882941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229791718064e1" y3="1.273705621908e1" z3="2.492243093341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106770917234e1" y3="1.341272100147e1" z3="2.301933421671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109454784319e1" y3="1.483025837198e1" z3="-8.980384529772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233291416838e1" y3="1.556631367550e1" z3="6.027209248806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473209284948e1" y3="1.277925843320e1" z3="1.592223132242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352872463153e1" y3="1.346789299712e1" z3="2.668595070382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352339211734e1" y3="1.490393872994e1" z3="2.405050484920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477213026140e1" y3="1.563746456686e1" z3="3.082183304871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725760164275e1" y3="1.278566006913e1" z3="-7.823080170528e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596871910234e1" y3="1.353309171683e1" z3="-2.535434559752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599698013110e1" y3="1.494821569526e1" z3="3.287328276273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722079098308e1" y3="1.562933875135e1" z3="3.964633906705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968673189403e1" y3="1.279309466790e1" z3="2.562435800770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848065309475e1" y3="1.351112242260e1" z3="2.358900320535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846426776306e1" y3="1.490832909227e1" z3="3.279467902589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969474646572e1" y3="1.561720978357e1" z3="2.738933839807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.661615306611e-4" y3="1.710874307975e1" z3="-9.132205056476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231255861022e0" y3="1.777609140231e1" z3="3.129437830633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217787847473e0" y3="1.918840343649e1" z3="3.260395002039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.045389450235e-2" y3="1.988133147449e1" z3="2.373834924904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473310827070e0" y3="1.703118779651e1" z3="2.471254496897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268111547512e0" y3="1.777782222052e1" z3="1.796750325390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264384291251e0" y3="1.916131913724e1" z3="2.672504003232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506537354444e0" y3="1.987274223642e1" z3="2.661473395670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.904007881424e0" y3="1.700469372328e1" z3="3.350702663368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703197904691e0" y3="1.773243063009e1" z3="3.720407123824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718518541760e0" y3="1.916192282413e1" z3="3.159847349308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947136208427e0" y3="1.988040942343e1" z3="2.035459460515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397515647266e0" y3="1.697667198532e1" z3="-7.786395143618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121394291270e0" y3="1.773000865789e1" z3="-3.127067211082e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161186371280e0" y3="1.917622848907e1" z3="1.657997463644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382880577277e0" y3="1.985175810408e1" z3="9.088641844891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846811010024e0" y3="1.703131466979e1" z3="3.616504760238e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640833583657e0" y3="1.773235712441e1" z3="8.562228417739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629798838951e0" y3="1.912924518779e1" z3="9.796815409249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859228273465e0" y3="1.983455154096e1" z3="1.354563255063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230125760474e1" y3="1.698561848873e1" z3="-2.613836967623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105836057568e1" y3="1.771947496270e1" z3="-1.866612490820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108018381869e1" y3="1.912031381859e1" z3="9.937426838557e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237259108e1" y3="1.984809276663e1" z3="1.273244603450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479298461314e1" y3="1.703223030128e1" z3="2.232089077243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358540841520e1" y3="1.774198910399e1" z3="-1.794909709410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354229206239e1" y3="1.917924195129e1" z3="4.697706185483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475367712509e1" y3="1.987861089078e1" z3="3.418876895572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722457439248e1" y3="1.704722167630e1" z3="4.416813493678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599846804957e1" y3="1.775000690246e1" z3="3.203874306106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600373608939e1" y3="1.916335905769e1" z3="1.165989802983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721418348145e1" y3="1.984129790612e1" z3="5.844663452689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968627097244e1" y3="1.705532045442e1" z3="3.668815508064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845263022997e1" y3="1.776289043770e1" z3="4.317732468560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844389746396e1" y3="1.917162989754e1" z3="2.805216909204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967054678632e1" y3="1.989415584172e1" z3="2.217559216792e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.300911396951e-1" y3="1.654600004567e1" z3="-1.450456328038e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673646896816e0" y3="1.729875505247e1" z3="-1.296331459526e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302830958594e1" y3="1.734466106323e1" z3="-1.474876911052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383110495172e0" y3="1.415908825123e1" z3="-1.581442150537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042534145024e1" y3="1.511647832675e1" z3="-1.381471661880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661688163208e1" y3="1.324617646925e1" z3="-1.304926962597e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147508474318e0" y3="9.746458564989e0" z3="-1.349242894356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905955460508e0" y3="8.844920731009e0" z3="-1.586018073250e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353530894535e1" y3="9.864271924036e0" z3="-1.477450657773e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.098900209404e0" y3="8.713156065005e0" z3="-1.542242800959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043512214697e1" y3="8.696560760274e0" z3="-1.468022403803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788397921487e1" y3="6.787050236479e0" z3="-1.277716319999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.771051032392e0" y3="2.631401306510e0" z3="-1.578925809096e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537687856889e0" y3="2.631755201079e0" z3="-1.531301028761e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393560047481e1" y3="2.618970273771e0" z3="-1.364311076047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284077743707e0" y3="1.474341523011e0" z3="-1.447206275268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767595464110e0" y3="1.527419149268e0" z3="-1.390865387915e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656802780653e1" y3="2.485905520774e-1" z3="-1.620188245585e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.011,-.0113,.0252;-1.1909,.6976,-.1088;-1.1548,2.1452,-.3632;.0345,2.8935,.0388;2.5174,-.0008,.0591;1.2709,.6831,-.2377;1.2788,2.1965,-.1719;2.5181,2.872,.1364;4.9527,.0191,.0293;3.7117,.7238,-.0294;3.6905,2.1483,-.0358;4.9103,2.8946,-.2405;7.3795,-.0145,-.0451;6.1833,.6908,-.1244;6.2174,2.141,-.3611;7.4029,2.8747,.0446;9.88,-.0173,.1158;8.6514,.6869,-.2222;8.6622,2.1883,-.0739;9.8662,2.8537,.3845;12.3027,-.0118,.2311;11.0653,.7013,.2363;11.0656,2.1389,.368;12.2759,2.8626,.3943;14.7175,.0171,-.044;13.5158,.6946,.112;13.4671,2.1505,-.058;14.7395,2.9051,-.1533;17.2396,-.0276,-.3638;15.9334,.7407,-.4139;15.9906,2.1702,-.1613;17.1914,2.8387,-.0933;19.6924,.0274,-.0122;18.4648,.7413,-.1686;18.4234,2.1165,-.1754;19.6585,2.8816,-.3054;.016,4.2428,.3256;-1.2344,4.9535,.3543;-1.229,6.3805,.5238;-.0023,7.0923,.5711;2.4966,4.2728,.3649;1.2556,4.9751,.4714;1.2433,6.3743,.5518;2.476,7.11,.4241;4.9361,4.2859,.1782;3.7221,4.9766,.3794;3.7313,6.4002,.3509;4.9261,7.0694,.0945;7.3881,4.2398,.2585;6.152,4.9618,.2361;6.1642,6.3812,.1751;7.39,7.05,.0903;9.8461,4.2557,.5536;8.6137,4.9559,.4475;8.6085,6.3611,.3239;9.8502,7.0525,.2915;12.2979,4.2572,.5309;11.0742,4.9694,.6284;11.0578,6.3918,.5067;12.3052,7.1191,.4199;14.7537,4.3081,.2401;13.5443,4.9863,.4596;13.5425,6.4001,.4974;14.7727,7.0994,.3808;17.2186,4.2703,.0465;15.9855,4.9897,.1882;15.9761,6.3908,.2552;17.1868,7.1298,-.0476;19.6776,4.2732,.1294;18.4356,4.9397,.1378;18.4845,6.3864,-.0091;19.689,7.1063,.3693;-.025,8.4905,.4171;-1.2236,9.2237,.384;-1.2249,10.6573,.2564;-.0201,11.3776,.0499;2.4557,8.4743,.22;1.2003,9.1656,.0244;1.2181,10.6375,-.2103;2.4877,11.3575,-.0242;4.898,8.4553,-.3613;3.6302,9.2019,-.2456;3.6833,10.6558,-.0362;4.9128,11.3371,.1008;7.4161,8.4713,-.2406;6.1556,9.2316,-.413;6.1504,10.6483,-.0236;7.36,11.3172,.1516;9.8385,8.452,-.1392;8.6201,9.2212,.0412;8.6118,10.5941,.111;9.8571,11.3123,.143;12.3223,8.4533,.0626;11.1117,9.193,-.2809;11.0839,10.6453,-.039;12.2866,11.3463,.0286;14.7965,8.4975,.125;13.5597,9.1255,-.2337;13.5405,10.6868,-.3002;14.7761,11.3815,-.0251;17.2152,8.5609,.2041;15.9881,9.2398,.1003;15.9911,10.6692,.0155;17.2289,11.3426,.1161;19.6651,8.5137,.387;18.4293,9.2337,.3085;18.4302,10.6604,.2945;19.6763,11.3663,.2894;-.0076,12.7605,-.0359;-1.2038,13.5036,.1263;-1.2232,14.9113,.0567;-.018,15.6465,-.3196;2.4936,12.7539,.0401;1.2574,13.4516,-.3057;1.2791,14.9311,-.3571;2.4886,15.6298,.0898;4.9102,12.7497,.2816;3.6888,13.4649,.207;3.6804,14.9036,.2487;4.9116,15.6016,.3565;7.3722,12.7367,.3207;6.1471,13.4524,.3673;6.1508,14.8727,.3666;7.3797,15.5481,.2573;9.8497,12.7221,.231;8.6022,13.4402,.2899;8.5826,14.846,.2187;9.8068,15.5725,-.1481;12.2979,12.7371,.2492;11.0677,13.4127,.2302;11.0945,14.8303,-.0898;12.3329,15.5663,.0603;14.7321,12.7793,.1592;13.5287,13.4679,.2669;13.5234,14.9039,.2405;14.7721,15.6375,.3082;17.2576,12.7857,-.0782;15.9687,13.5331,-.0254;15.997,14.9482,.3287;17.2208,15.6293,.3965;19.6867,12.7931,.2562;18.4807,13.5111,.2359;18.4643,14.9083,.3279;19.6947,15.6172,.2739;.0003,17.1087,-.0913;-1.2313,17.7761,.3129;-1.2178,19.1884,.326;.0205,19.8813,.2374;2.4733,17.0312,.2471;1.2681,17.7778,.1797;1.2644,19.1613,.2673;2.5065,19.8727,.2661;4.904,17.0047,.3351;3.7032,17.7324,.372;3.7185,19.1619,.316;4.9471,19.8804,.2035;7.3975,16.9767,-.0779;6.1214,17.73,0;6.1612,19.1762,.1658;7.3829,19.8518,.0909;9.8468,17.0313,.0362;8.6408,17.7324,.0856;8.6298,19.1292,.098;9.8592,19.8346,.1355;12.3013,16.9856,-.2614;11.0584,17.7195,-.0187;11.0802,19.1203,.0994;12.3124,19.8481,.1273;14.793,17.0322,.2232;13.5854,17.742,-.1795;13.5423,19.1792,.047;14.7537,19.8786,.0342;17.2246,17.0472,.4417;15.9985,17.75,.3204;16.0037,19.1634,.1166;17.2142,19.8413,.0584;19.6863,17.0553,.3669;18.4526,17.7629,.4318;18.4439,19.1716,.2805;19.6705,19.8942,.2218;-.1301,16.546,-1.4505;6.6736,17.2988,-1.2963;13.0283,17.3447,-1.4749;1.3831,14.1591,-1.5814;10.4253,15.1165,-1.3815;16.6169,13.2462,-1.3049;1.1475,9.7465,-1.3492;6.906,8.8449,-1.586;13.5353,9.8643,-1.4775;4.0989,8.7132,-1.5422;10.4351,8.6966,-1.468;17.884,6.7871,-1.2777;-1.7711,2.6314,-1.5789;5.5377,2.6318,-1.5313;13.9356,2.619,-1.3643;1.2841,1.4743,-1.4472;8.7676,1.5274,-1.3909;16.568,.2486,-1.6202;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6128236</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6362003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0263555</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6158242</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6117742</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0334892</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6125329</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6239240</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288404</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6125296</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6141034</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283668</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6124915</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6127542</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279871</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6124582</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6125592</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278904</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6125008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6125952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279078</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.612391</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.955400590619e-3 8.021104058246e-2 -2.401396449521e-2 2.855879681518e-2 -1.968379551339e-2 4.749663541089e-4 7.072347390632e-2 -5.482482833984e-2 1.691347959617e-2 -1.918264870694e-2 -4.920004288573e-2 -9.957118800464e-3 1.659388302784e-2 6.783906470103e-3 -1.387000213568e-2 -3.558248288287e-2 -5.276799619375e-2 1.076005754609e-3 -3.928055880290e-2 3.962648565359e-3 -1.537529644502e-3 4.341744428184e-2 9.546644527747e-3 -9.751575059486e-3 -7.624616058475e-4 4.244178672530e-2 -3.157606687901e-2 3.694340222130e-3 1.723136688136e-2 2.142157260689e-2 -6.987265031793e-2 -8.131633772469e-2 -4.040702630328e-3 2.375557312164e-2 2.541363645007e-2 5.139228778638e-2 -6.909047839566e-3 2.049108140665e-2 -2.743517750352e-2 2.536729597624e-2 -5.051970976201e-2 -3.119601580203e-2 1.341851990093e-2 6.786795581043e-2 4.253462324221e-2 1.338716674868e-2 -3.171116604800e-2 -7.488531264964e-3 9.368554149232e-2 7.636423516690e-2 
1.565279305629e-2 -7.791292267658e-2 -5.175788629196e-2 5.406966182905e-2 -2.428538609721e-2 3.273559516115e-2 1.810960450231e-2 -3.894257513397e-2 1.439361558281e-2 -9.125308182462e-3 -2.352604194440e-2 1.076651392892e-1 4.634411205940e-3 2.056485929322e-2 -7.428788311000e-2 -1.184389568969e-2 3.326974180350e-2 2.170500270909e-2 3.967407316310e-3 -3.459483824910e-2 1.430658449751e-2 5.966157557389e-3 2.134632808851e-3 2.951417700080e-2 -1.114856046746e-2 -4.220804626771e-2 -5.967505683090e-3 -1.688487739410e-2 1.200857360689e-1 -3.336830888556e-2 -5.095698159095e-2 -4.655550093616e-2 -9.735553062703e-4 2.888467946280e-2 1.020182405985e-2 -3.043697129944e-2 2.737568879466e-2 2.004450643497e-2 -6.910546015872e-2 -1.950610332088e-2 3.082143495296e-2 4.653291422698e-2 -4.003675918439e-2 -4.314498615648e-2 -4.496326175444e-2 -3.754716384476e-3 5.901020473868e-3 -1.262480690734e-2 -5.305757080021e-3 8.194816488632e-3 -1.077352652627e-1 -4.702365068009e-3 2.464201643560e-2 1.487867315627e-1 -1.415826302576e-2 
-2.528643130753e-2 -1.294013333723e-3 -9.402408123128e-3 -2.247948314280e-2 2.525987970375e-2 1.218362232767e-2 -3.776538578851e-2 4.674326837320e-2 -9.445487934483e-3 -1.368769340537e-1 -2.800971511559e-3 -1.710532821590e-2 1.156809246902e-1 -4.349506880505e-2 2.196266174814e-2 8.095720064116e-3 2.528962508024e-2 1.953969861566e-2 2.786449100226e-2 2.802803371006e-2 -4.528623589741e-2 -1.464507664017e-2 -2.348468378023e-2 -1.134025004156e-2 7.781042453882e-2 -1.012465773630e-2 -1.426512457765e-2 1.476881545851e-2 2.540245331645e-2 2.230926892141e-2 -1.712949209058e-3 -9.781796940227e-4 -2.145645839588e-2 -4.621573692117e-2 8.460053025568e-3 -8.139797575355e-3 3.670763223535e-2 -2.066350260043e-2 -1.777018851250e-2 3.970624241973e-2 -4.299691656237e-3 2.438879407885e-2 -2.510578965124e-2 -6.477233957801e-2 1.669078445647e-2 7.825115851771e-3 6.331588914453e-2 3.329184373330e-2 -7.203838498717e-3 -9.912004446781e-3 2.303666675492e-2 -4.346441663171e-2 -7.103224803119e-3 -9.970258000824e-4 -1.383775855461e-2 
-6.457278472509e-2 -1.933995339046e-2 6.782121736195e-2 5.735842425870e-2 1.193888300814e-3 -3.469943553387e-2 -1.457873270618e-2 -6.590899724399e-3 -4.051943943754e-2 1.204004738250e-3 1.818539012155e-2 6.375301860711e-3 8.233921483764e-2 1.225025175872e-2 -2.373057363226e-2 -1.639247988356e-2 -1.380107819582e-2 -5.148864842981e-2 -1.976326238500e-2 1.373461577086e-2 1.476052511057e-3 -2.589680320728e-2 -3.258628093621e-2 2.911006493451e-2 2.150976500484e-2 -8.340522238259e-3 1.708200884947e-2 -8.304171104437e-2 1.854796995697e-2 -5.995589275146e-2 5.693341379450e-2 -3.446833588495e-3 5.672289081084e-2 4.453157913552e-2 2.322798430232e-2 -5.722252636167e-2 4.927323671240e-2 -1.050990495995e-3 8.807669751841e-2 -1.487850537704e-1 -2.853181134145e-2 -1.111972332910e-3 7.104766863843e-2 2.676585468970e-2 -3.482255978743e-3 1.037101758031e-2 -1.472820768206e-2 8.831065186703e-3 -4.964267476121e-2 1.937986947163e-2 3.064646025406e-2 -2.484469261390e-2 -8.984644753343e-4 3.863764282662e-2 5.621643000823e-3 
1.200685422120e-2 -7.445770856391e-2 7.599110551596e-2 -1.665297446447e-2 2.002105129095e-2 -5.304831054288e-2 -3.732627597661e-3 -3.438849846922e-2 -5.539335992638e-2 2.718446918017e-2 1.590289682043e-2 1.448512317274e-1 -8.058284162935e-3 -6.696601579562e-2 2.121530289847e-2 5.204848961596e-3 8.407698348491e-2 -2.601418959469e-2 5.502171341946e-3 -4.200303895815e-2 -1.881854548181e-2 9.303710919152e-3 9.511602691194e-3 7.665233291162e-2 7.507126196887e-3 -9.338663356316e-3 2.394919366711e-2 4.478769808739e-2 -2.430578404972e-3 6.093743128543e-2 2.018923794539e-2 1.128736051481e-1 -1.437597228084e-1 -2.991937705596e-2 -4.082749260945e-2 8.326799873559e-2 2.493117730918e-2 -4.818611371694e-2 2.829862540931e-2 -4.192976787804e-2 6.796039318059e-2 -1.137166908025e-2 4.781143411643e-3 1.096639098057e-2 -4.903101162622e-2 -1.281230768722e-2 3.295071677372e-2 -3.121591404146e-2 5.476115728902e-3 -9.922748187028e-3 -2.747542665693e-2 -5.928833494761e-3 1.489902307198e-2 2.013480515987e-2 -2.584885988947e-2 
-1.893478052729e-2 -2.477489703472e-2 -4.086112336675e-3 4.145720771256e-2 -1.571451078337e-2 -2.827338560401e-2 4.824183534472e-2 6.859360698183e-2 3.788144701239e-3 1.002300651158e-2 -3.624568608592e-2 -4.204094174221e-2 -9.519679621797e-2 -8.662913733342e-2 -9.947079996400e-4 6.773012521133e-2 1.264228041151e-2 2.138581736617e-2 -1.602101902655e-3 5.677942399278e-2 -6.891354593583e-3 -6.707876574501e-3 -2.791319932363e-2 -2.955850455221e-2 -1.728804513557e-2 -1.099822567580e-2 -2.589556105475e-3 5.723910548912e-2 4.610840482998e-2 2.806802523494e-2 9.122477118581e-2 1.809416003327e-2 4.662620950035e-3 -5.866576739343e-2 6.273174337330e-2 2.270086666865e-2 2.639237526101e-2 -7.826552013835e-2 1.677641331638e-2 -9.693110929347e-2 6.381592494273e-2 1.186900377954e-2 -2.870756320273e-2 1.783148450390e-2 1.880908439746e-2 -5.101654503008e-2 -3.865644065048e-3 1.538835496389e-2 1.083119430672e-1 -1.129664978012e-1 9.664026102225e-3 -6.383159176853e-2 1.260493370111e-1 -1.201024667436e-2 3.613113980886e-2 
-1.273011303437e-1 5.665340396189e-3 6.985085530144e-2 -5.669040698129e-3 7.824516852386e-3 -6.498497355007e-2 -1.410329459779e-2 9.178611789183e-3 4.652523072113e-2 3.470953408703e-2 -2.305095513696e-2 -6.668863484306e-2 -3.377702493777e-3 2.250629132840e-2 1.630976306549e-2 7.389335668908e-3 5.090340319344e-2 -8.058230867227e-3 -4.824176018036e-3 3.657440058319e-2 -3.038549162727e-2 -2.625961603059e-2 -2.578790149765e-2 6.405728580696e-2 -6.751069636860e-2 -3.660825830424e-2 -1.673958571417e-2 4.538598205219e-2 -1.848583748418e-2 1.387865277606e-2 -2.634878236212e-2 -1.561977375696e-2 5.871568715808e-2 -1.252146409484e-2 -2.925815859472e-2 4.249889541890e-2 4.992101840120e-2 2.751661013973e-3 -1.702481438300e-2 5.661793919099e-2 -1.975248486732e-2 -1.180123286654e-4 -2.926475190443e-2 2.540844487447e-2 -9.297328791414e-2 5.340021091710e-2 -2.298190531426e-2 -6.034486499796e-2 2.623373923012e-2 -3.096832977866e-3 -1.058360852355e-1 4.712461565440e-2 2.450568889625e-3 1.062278308620e-1 -1.224179373630e-1 
-2.754823493410e-2 2.161080753481e-2 4.300753822434e-2 -6.431602223605e-3 -9.416993560282e-2 5.736418555590e-2 1.716377276781e-2 5.879065621756e-2 -2.481305078066e-2 6.206245351489e-3 -1.032181952100e-1 2.634693227267e-2 -1.898065185371e-2 1.073856629782e-1 -8.385817122951e-3 4.380675855524e-3 -2.847560182355e-2 -6.244862140889e-4 -1.345911696824e-3 1.036433512526e-1 -2.745023506164e-2 -4.119839605205e-2 -1.281492227176e-2 4.374217935909e-2 -2.376537830100e-2 -3.664122363452e-2 -1.133242737579e-1 8.953061559471e-3 1.999010147990e-2 -2.587061312225e-2 -1.015427283163e-2 -4.964262892069e-2 3.423992711590e-2 2.208142492516e-2 6.014938765618e-2 -3.052231053370e-2 -3.523967265764e-2 -5.645210617398e-2 -4.143548666621e-2 -1.036634336585e-2 -4.420393915962e-2 -1.558011690295e-1 1.841221896338e-2 -2.552086527728e-2 7.553217151746e-2 1.149083401176e-2 4.252448425587e-2 -3.719964132694e-2 -1.951756427786e-2 -7.581405476867e-2 5.623399656888e-2 2.915947113463e-2 1.189771241654e-2 1.167167744068e-2 2.223164929018e-2 
-2.549834128394e-2 -5.650465195908e-3 -8.464110599827e-3 -4.345612038416e-2 4.228686703327e-3 -3.404442168285e-4 -2.962410452202e-3 -1.094552871913e-2 -1.851633000372e-2 -2.846136623270e-2 1.052149371241e-2 2.415695911354e-2 -1.876006252810e-2 -2.328742111755e-2 2.982361335373e-3 2.079050848646e-2 -3.870929986672e-3 1.187314107218e-2 -5.787708260557e-2 1.124980993034e-2 5.502943049457e-3 -1.078819704980e-1 6.141616296399e-2 -2.243486908842e-2 1.307316374300e-1 4.559773809518e-2 1.986264015825e-2 4.021267577857e-2 -6.924641299545e-3 -4.310781425950e-3 -1.048225500040e-1 -4.524348321407e-2 2.584602960503e-2 4.140676472633e-2 6.350550133244e-3 2.655570494684e-2 -6.233395902035e-2 -6.490915930397e-2 -9.860510766127e-3 1.196526771950e-1 5.500575634792e-2 -7.876325164133e-3 -1.506117897080e-3 -1.346387798642e-2 6.321147388639e-2 9.760003741462e-2 -6.636829016760e-2 -2.563322235541e-2 -3.893807156959e-2 -3.872430413154e-2 -4.117937486174e-3 -3.874920762663e-2 1.287713632191e-1 2.758413189938e-2 -1.774033500044e-2 
-1.082780839923e-1 1.323760479375e-2 2.274848084864e-3 5.504701418963e-2 -3.808042495272e-2 -3.696083711752e-3 -8.389343159535e-2 2.810178415485e-2 2.745695656675e-2 1.213575644585e-1 2.109603041396e-2 -6.379733586281e-2 -5.863752076089e-2 5.336858453971e-3 -3.952717883474e-2 7.479083142003e-2 2.217714246939e-2 -1.828943881509e-2 -3.133598472629e-2 -7.193838451406e-3 8.788903534056e-2 5.619643030772e-2 9.400076951601e-3 9.668558457293e-3 -8.856990301689e-2 2.393505606646e-3 1.375419412176e-2 2.783015457014e-2 -2.845342986463e-3 2.035203963698e-2 -2.892793910123e-2 -2.210352448672e-2 -6.828502066785e-2 2.856640592321e-2 -4.651929892153e-3 3.672245640743e-2 7.259743068626e-2 -2.575197844362e-2 4.801410334921e-2 2.118759646453e-2 1.546935567521e-3 -8.436537196611e-3 -9.911949817633e-4 -4.501461864781e-3 1.835856154845e-2 5.956274107533e-3 7.034287694425e-3 4.964894036277e-2 -1.206820642815e-2 1.064242201968e-2 -5.265539121312e-3 -3.078148600805e-2 2.047597170654e-2 5.910273434896e-3 4.991613401926e-3 
-2.214390138997e-2 -2.654544248732e-2 -4.498961622926e-3 7.740812501993e-2 -8.950768793813e-3 1.385395965355e-2 -4.459693467145e-2 -6.790102281466e-3 2.234503945358e-2 1.864600198265e-2 -2.747200262614e-3 -6.837816366066e-3 3.522430335789e-2 -2.835067375836e-3 8.470364427763e-3 -4.533706582720e-2 5.952880859507e-3 2.342430678009e-2 5.021027768185e-2 3.880455893942e-3 1.739276432969e-2 1.975018774087e-2 -3.682368549821e-2 1.115845969413e-2 -8.958644336370e-2 2.881980052914e-3 1.408647896293e-2 6.563210870872e-4 3.776537787478e-3 -2.485449105488e-2 -1.868512817347e-2 -2.425092246833e-2 9.359248499346e-3 -2.994137507403e-3 -3.487351480749e-2 5.868560373817e-3 -4.866236813106e-2 2.441419533439e-2 1.399468529312e-2 4.391221736935e-2 -3.132194141827e-3 -4.532868606351e-3 -1.868377293377e-2 3.503419892429e-2 8.773691208784e-3 -3.812507545289e-2 -7.402386939621e-3 3.470026740846e-2 7.713597295431e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">8.389850972296e-3 1.507848645957e-1 -3.798412276103e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.558011690295e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.406884479800e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.558011690295e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016168000243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959271483589e-1 5.084271965634e-1 4.655251420597e-1 7.521893343526e-1 4.560531860919e-1 5.002080334901e-1 1.872965933637e-1 4.869289307317e-1 4.900036502727e-2 3.176740741380e-2 6.377692552554e-3 3.100902869517e-2 4.545794154265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022320379450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035684521579e-1 5.033765218318e-1 4.690618526184e-1 7.636960969503e-1 4.582110830857e-1 4.723769711983e-1 1.825707731459e-1 5.072508697012e-1 4.626409783392e-2 2.646369682360e-2 5.668819019602e-3 3.501694986161e-2 4.879419522147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989418465655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902922777437e-1 5.855059931728e-1 3.937830359733e-1 5.789825400782e-1 4.011678643979e-1 5.350064354509e-1 3.057147256347e-1 5.099189055870e-1 4.940692224244e-2 6.445453238502e-2 6.241700994474e-2 5.667748976350e-2 5.609073328074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033041874190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160272070580e-1 4.986628021468e-1 4.707115265106e-1 7.517831167957e-1 4.931580406331e-1 4.932764647168e-1 1.954646920080e-1 4.549148549999e-1 4.798398254124e-2 2.833432825004e-2 1.246691375323e-2 2.569909035695e-2 4.455885441978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013482538065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951187210310e-1 5.088361327313e-1 4.544769926973e-1 7.584151686855e-1 4.586055161716e-1 5.026692627020e-1 1.877584307844e-1 4.870260015115e-1 4.767296509871e-2 3.073486505675e-2 6.321782927408e-3 2.932906512391e-2 4.651763354376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996922990736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002633036439e-1 5.812937608378e-1 4.018221196832e-1 5.939509895992e-1 3.973113300149e-1 4.890497856342e-1 2.926945006497e-1 5.554806960502e-1 5.660149951088e-2 5.628583133704e-2 6.003021831382e-2 6.248754734419e-2 4.965140811730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984180366063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968908262246e-1 5.841849037964e-1 3.972097426725e-1 5.827290682074e-1 3.876907578434e-1 5.008523011492e-1 2.876010775253e-1 5.644156773373e-1 5.334576479054e-2 4.988044916133e-2 6.489090034189e-2 6.440474062050e-2 5.008415639308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017108883492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908216213858e-1 5.103153692687e-1 4.586360277332e-1 7.589956359650e-1 4.599791969000e-1 4.960477065387e-1 1.918784009915e-1 4.865296595299e-1 4.764071563526e-2 3.148549604777e-2 7.178097830374e-3 3.071291961109e-2 4.688803605453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989138109950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793929053050e-1 5.180325886926e-1 4.556246798838e-1 7.511354852407e-1 4.331704604791e-1 4.971018854726e-1 1.812396302879e-1 5.109068981433e-1 4.717896763704e-2 3.079728795530e-2 3.739860776962e-3 3.413767441689e-2 4.667978565917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998668190306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768445715229e-1 5.199606033730e-1 4.436336529879e-1 7.530422249360e-1 4.535817143091e-1 5.030937416808e-1 1.793775160509e-1 5.014686004764e-1 4.656215272081e-2 3.498191750040e-2 3.416901423103e-3 3.424193472174e-2 4.846265860291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008921223404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953984022178e-1 5.097597891031e-1 4.292220369717e-1 7.461229665648e-1 4.731549760823e-1 5.151246811708e-1 1.898942497218e-1 4.844493783065e-1 4.639676567664e-2 3.475639874110e-2 6.815897551550e-3 2.870986723859e-2 4.911581405689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975740093699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914558142501e-1 5.838521985047e-1 4.061145381329e-1 5.712475557586e-1 3.832908462313e-1 5.399227096963e-1 2.997640269030e-1 5.212119949859e-1 4.957199338720e-2 5.738741479406e-2 6.791962166553e-2 5.306473214990e-2 5.093664723934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020167859394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984967410748e-1 5.062812088440e-1 4.616018705102e-1 7.703227083537e-1 4.533400177297e-1 4.995178897893e-1 1.783344081157e-1 4.906812083729e-1 4.836387896149e-2 3.200822869383e-2 4.055400418390e-3 3.030086559041e-2 4.686343293950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019468624478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995347130971e-1 5.057750631909e-1 4.663725836660e-1 7.584487698318e-1 4.602778172492e-1 4.748805060351e-1 1.841336704619e-1 5.080468835462e-1 4.533738308219e-2 2.703646710987e-2 5.221606382845e-3 3.567057242422e-2 4.873258840039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997021303295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929507426531e-1 5.825038290783e-1 3.947161625563e-1 5.933191546318e-1 4.083231063776e-1 5.337432690372e-1 3.044715374067e-1 4.977789672231e-1 5.058402068704e-2 6.347310699807e-2 5.992044649213e-2 5.821308896578e-2 5.702387118810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034191059415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145417505490e-1 4.990579460387e-1 4.666489332894e-1 7.584376026926e-1 4.805280149082e-1 4.966950525495e-1 1.947143448436e-1 4.632720760719e-1 4.790226486096e-2 3.001389237460e-2 1.082912811640e-2 2.539985746814e-2 4.615019565209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013001676696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945599533102e-1 5.100483738575e-1 4.529001265379e-1 7.542550299918e-1 4.670239771809e-1 5.067194525276e-1 1.855135958549e-1 4.807039848947e-1 4.736409864840e-2 3.308988867576e-2 5.834749978880e-3 2.837654282772e-2 4.661190240946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994272898932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952421335586e-1 5.834671458036e-1 3.875941464627e-1 6.009984616115e-1 3.977948354769e-1 4.981896209703e-1 2.926647229434e-1 5.525786130989e-1 5.871761914477e-2 5.961392029410e-2 5.629784617219e-2 6.069077104747e-2 5.042306234737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978242672457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962017174257e-1 5.844953493146e-1 4.097257532957e-1 5.625434376069e-1 3.929755913702e-1 4.988869258523e-1 2.962210002993e-1 5.578679464615e-1 5.091314238163e-2 4.600432140572e-2 6.951070298180e-2 6.448263477137e-2 4.841414929087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012639526346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903437911241e-1 5.111413688544e-1 4.618276095758e-1 7.476365716277e-1 4.667070660580e-1 4.969867649280e-1 1.977859944310e-1 4.785030338509e-1 4.767292928212e-2 3.065744111604e-2 8.403696418624e-3 2.919433945604e-2 4.577891962302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998254170486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793551712570e-1 5.182763681653e-1 4.483318313417e-1 7.611374083855e-1 4.454893706320e-1 5.058681737760e-1 1.740634275530e-1 5.017546242643e-1 4.802378865014e-2 3.243707885225e-2 2.038832945465e-3 3.463724212809e-2 4.684085253551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999587796586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834644143017e-1 5.160072563031e-1 4.452201354606e-1 7.555359315125e-1 4.516203204363e-1 4.987766326599e-1 1.790547214876e-1 5.044842587586e-1 4.554869042795e-2 3.330191160432e-2 3.288267104509e-3 3.462632946646e-2 4.865892706210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994433873519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781819638108e-1 5.196269352764e-1 4.385819581207e-1 7.477303496364e-1 4.484990230926e-1 5.051576195420e-1 1.814334631922e-1 5.077005595514e-1 4.554586653166e-2 3.317493293190e-2 3.084153772372e-3 3.559723687604e-2 5.011981118453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016320707824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936936155808e-1 5.103208715527e-1 4.522206667728e-1 7.548625207062e-1 4.881289526849e-1 5.026712904927e-1 1.885483843698e-1 4.656725324900e-1 4.669722511912e-2 3.217371211268e-2 8.246028173610e-3 2.668325906223e-2 4.640164870706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011217880551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969886048491e-1 5.084327866230e-1 4.512476348884e-1 7.384671571694e-1 4.722678737231e-1 5.021829454598e-1 1.950333723564e-1 4.838488447228e-1 4.669088222707e-2 3.421450041648e-2 7.390556336664e-3 2.728759763206e-2 4.716512414653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024011516513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986010334609e-1 5.056327975290e-1 4.659747166744e-1 7.742092349641e-1 4.550666367918e-1 4.774503319794e-1 1.781490781556e-1 5.067576050388e-1 4.659390712948e-2 2.654596770388e-2 4.988524751814e-3 3.493449052435e-2 4.910719180945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984303218661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931411412207e-1 5.880232843450e-1 3.850649905302e-1 5.600660320995e-1 4.248389426072e-1 5.443371662613e-1 2.993569141426e-1 5.078962747662e-1 4.696242058618e-2 6.384794622504e-2 6.840794236934e-2 4.963788548766e-2 5.272227802009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974248948610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890348825170e-1 5.889073400047e-1 4.017202889096e-1 5.943422525234e-1 3.656517719757e-1 5.408708963862e-1 2.849372888372e-1 5.290237855675e-1 5.249060374511e-2 5.401251044828e-2 5.408221967759e-2 6.619214989366e-2 5.298295812399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983552124399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998242798487e-1 5.798259715942e-1 4.051943801166e-1 5.843227064803e-1 3.997474805780e-1 5.329814743997e-1 2.963986119631e-1 5.073510799491e-1 5.002295220907e-2 5.715073826646e-2 6.470603931380e-2 5.451983013446e-2 5.150657954512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991085537490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946823825850e-1 5.813011004901e-1 3.972839080488e-1 5.878688472125e-1 4.066198862631e-1 5.329168264509e-1 3.013404602118e-1 5.045648551461e-1 5.036125750341e-2 6.455613520071e-2 6.036679887299e-2 5.441233055985e-2 5.481074894501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033447489911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158519613333e-1 4.970567223223e-1 4.638068963609e-1 7.810665401976e-1 4.635550228981e-1 4.768513383061e-1 1.734639560374e-1 5.016376538832e-1 4.708333432648e-2 2.686062138100e-2 5.882670502897e-3 3.194707141611e-2 4.838370094535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999808092951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768427767804e-1 5.173063199442e-1 4.470105674697e-1 7.544638463155e-1 4.465206700357e-1 4.976360651431e-1 1.824729045245e-1 5.086826239096e-1 4.634880320958e-2 3.401456405924e-2 2.533585357140e-3 3.776230133970e-2 4.821306486287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994532065599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798114947685e-1 5.171962870411e-1 4.571791675867e-1 7.475245813385e-1 4.374687953477e-1 4.941243366571e-1 1.847937399551e-1 5.103343023974e-1 4.692992882197e-2 3.214044052134e-2 4.235414408476e-3 3.588591826491e-2 4.690765849025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012039498879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926139636608e-1 5.100788854934e-1 4.404427360130e-1 7.554129025348e-1 4.703450008892e-1 5.163206515867e-1 1.852321200807e-1 4.780434486417e-1 4.969057125696e-2 3.507313865187e-2 5.313898295958e-3 2.766949885009e-2 4.580268292415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010035725914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971655644451e-1 5.080809702132e-1 4.424894427412e-1 7.594417853488e-1 4.627208053003e-1 5.152577062658e-1 1.800926680796e-1 4.823542608390e-1 4.999513984963e-2 3.371068418796e-2 4.683224906719e-3 2.863643116352e-2 4.540704257265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972867306231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911030620212e-1 5.862822308474e-1 4.031000852697e-1 5.757335011100e-1 3.831391249372e-1 5.375022081819e-1 2.950541215219e-1 5.240296668451e-1 5.070540925851e-2 5.643295622734e-2 6.389150879598e-2 5.502525357301e-2 5.086817764198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995602110763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806954706084e-1 5.159846898470e-1 4.616636306354e-1 7.494186695796e-1 4.465016464436e-1 4.927536481701e-1 1.886031630348e-1 4.947741953184e-1 4.813497741620e-2 3.416642639951e-2 5.036571851754e-3 3.260647843231e-2 4.526254302627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997109352344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838302631559e-1 5.147943403019e-1 4.506169521890e-1 7.592939966257e-1 4.547517357832e-1 4.922364366017e-1 1.805907395460e-1 4.983754179549e-1 4.626841152347e-2 3.160237867908e-2 4.462477467787e-3 3.353456891989e-2 4.675163359543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000371945001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801787081594e-1 5.176711852395e-1 4.489504273005e-1 7.598753300416e-1 4.592199525808e-1 4.978145354074e-1 1.762854011503e-1 4.957048711112e-1 4.628885320552e-2 3.418115301645e-2 2.800791212631e-3 3.361500653742e-2 4.778573003790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996258309871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823206999176e-1 5.168669661813e-1 4.546776456409e-1 7.623312067878e-1 4.435913250689e-1 4.971572856137e-1 1.733074107948e-1 5.019043743847e-1 4.766386486850e-2 3.508167795052e-2 1.950650498091e-3 3.281503454114e-2 4.659016762350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000371748306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832440002081e-1 5.145652870793e-1 4.529194239398e-1 7.653841799436e-1 4.471094113653e-1 4.921059361650e-1 1.762940653851e-1 5.040248855020e-1 4.592940303088e-2 3.419822458783e-2 3.370773961785e-3 3.352798908311e-2 4.769816805439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998591377380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876412435160e-1 5.136369400794e-1 4.523224532695e-1 7.661845001230e-1 4.545994011716e-1 5.025813342812e-1 1.675278362136e-1 4.907242487705e-1 4.841921896658e-2 3.508319784386e-2 2.795471909405e-3 3.210307902589e-2 4.497245220951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000872321628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878423932330e-1 5.130908403930e-1 4.489447630075e-1 7.716310013622e-1 4.560564291700e-1 5.037875128634e-1 1.674587974617e-1 4.892931884618e-1 4.839359611534e-2 3.546162911070e-2 2.019091507329e-3 3.170058857029e-2 4.519249037138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992308769744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807381968342e-1 5.166034103206e-1 4.531811809806e-1 7.473177900310e-1 4.468011946989e-1 5.009217688829e-1 1.883345102717e-1 4.935310024412e-1 4.876166405513e-2 3.536813030623e-2 3.773281605957e-3 3.148018290292e-2 4.549645641223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013104098597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932546134456e-1 5.094251686344e-1 4.816469015136e-1 7.411943094702e-1 4.409994357879e-1 4.631295043998e-1 1.998683832576e-1 5.216882399435e-1 4.540647304850e-2 2.472947182627e-2 8.250478614863e-3 3.555545981384e-2 4.795565884140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999930202594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788891884345e-1 5.177042432140e-1 4.467264019657e-1 7.602161095222e-1 4.473725941251e-1 5.016182615477e-1 1.763352514095e-1 5.047174497860e-1 4.718570011138e-2 3.340092104800e-2 2.539077109660e-3 3.573792927186e-2 4.748707504841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993212417137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811789624908e-1 5.181685617023e-1 4.488818608222e-1 7.461572106314e-1 4.491945940615e-1 4.983667696086e-1 1.837361604860e-1 5.034740405905e-1 4.695666185702e-2 3.283661227066e-2 4.375306777329e-3 3.266882680243e-2 4.721684903667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015025593885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989467181343e-1 5.055608470415e-1 4.944033648552e-1 7.362564458779e-1 4.486977079451e-1 4.521378750787e-1 2.037340509161e-1 5.140120399354e-1 4.494726270129e-2 2.453738299581e-2 9.824201856938e-3 3.481137555394e-2 4.715632099262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995010524750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768356086344e-1 5.185974021442e-1 4.483854742297e-1 7.428915121242e-1 4.424624487796e-1 5.056427858273e-1 1.913823199578e-1 5.018403354134e-1 4.849066975698e-2 3.548966953253e-2 4.492642299013e-3 3.263117085701e-2 4.586848519448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991624658740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754679670517e-1 5.217349187802e-1 4.398506124693e-1 7.491467475302e-1 4.413514115042e-1 5.073793594830e-1 1.787212319811e-1 5.126534752531e-1 4.780815846872e-2 3.291704367346e-2 2.608005285869e-3 3.388354697196e-2 4.810218028747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998042187348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746181990102e-1 5.206950263816e-1 4.489020074792e-1 7.505493429023e-1 4.370149487108e-1 5.023358962161e-1 1.797673406189e-1 5.148144357008e-1 4.736958416851e-2 3.262908552661e-2 2.527305013059e-3 3.869028491876e-2 4.812873070177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024843860802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065388311101e-1 5.001711634632e-1 4.811698302114e-1 7.692379712438e-1 4.526177496929e-1 4.629896416484e-1 1.825404655073e-1 5.074404846264e-1 4.563938571189e-2 2.599344249888e-2 7.639522705050e-3 3.532024720934e-2 4.754512517310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996612138053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794642442571e-1 5.178823788381e-1 4.494663883445e-1 7.585050024840e-1 4.467561782040e-1 4.996559263981e-1 1.789999478725e-1 5.028066860840e-1 4.677005587815e-2 3.391974968843e-2 2.629750365822e-3 3.237281160415e-2 4.738301803426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995687773900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829816540335e-1 5.163334108725e-1 4.482330916742e-1 7.586521592183e-1 4.492730453932e-1 5.023014267463e-1 1.767759676265e-1 4.988868558640e-1 4.770639481041e-2 3.362224041355e-2 3.260031648724e-3 3.127516282658e-2 4.638633277247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003169594450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842529393131e-1 5.149161331965e-1 4.548413463557e-1 7.517896712058e-1 4.469647138405e-1 4.995178647142e-1 1.795451960231e-1 5.030538511904e-1 4.821938770882e-2 3.311315056994e-2 3.719918396996e-3 3.673711066995e-2 4.649831126500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021907735099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040973554817e-1 5.031412832624e-1 4.922154254793e-1 7.536744795655e-1 4.544666774660e-1 4.541764765368e-1 1.918967992036e-1 5.078733686443e-1 4.483778040671e-2 2.425248191295e-2 8.824679225341e-3 3.510838983437e-2 4.734253807994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995168157962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815830966419e-1 5.165316970819e-1 4.515130164771e-1 7.541598396283e-1 4.459624302734e-1 5.020804852655e-1 1.798716708634e-1 4.990130209699e-1 4.815445955295e-2 3.475195997873e-2 3.338482475061e-3 3.204613987570e-2 4.616185887816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995185224466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836946004789e-1 5.165596855569e-1 4.499827021744e-1 7.638275206121e-1 4.523526265846e-1 4.974438483230e-1 1.696902435570e-1 5.002446387650e-1 4.664491537035e-2 3.270626048145e-2 2.097410414762e-3 3.243263833489e-2 4.750813381301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993272019424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800861227897e-1 5.181698391107e-1 4.515607469265e-1 7.536970522537e-1 4.502640051750e-1 4.943031088150e-1 1.801751680540e-1 5.014174128542e-1 4.726854370274e-2 3.215072652761e-2 3.924120218865e-3 3.367413523105e-2 4.658103776519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996085882144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798601835282e-1 5.168512286219e-1 4.662220728524e-1 7.455908427942e-1 4.464523692303e-1 4.863431266158e-1 1.920202411429e-1 4.964375906776e-1 4.778895692948e-2 3.384742624856e-2 6.170231630014e-3 3.332168135591e-2 4.517993051625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011933845280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938695718477e-1 5.090164558494e-1 4.801702854056e-1 7.523453879084e-1 4.502849214794e-1 4.618428322074e-1 1.912095805895e-1 5.126358168421e-1 4.499173435657e-2 2.567488138077e-2 7.872164039320e-3 3.411581408694e-2 4.790439928699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995987948969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812353935548e-1 5.170904583848e-1 4.464045016720e-1 7.509087170783e-1 4.537834505396e-1 5.047073111776e-1 1.809163689681e-1 4.961691655768e-1 4.769235332274e-2 3.434218614379e-2 3.760483120863e-3 3.304742358656e-2 4.593013584306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997070142217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810688989870e-1 5.172379114718e-1 4.473125269597e-1 7.682138193331e-1 4.506501193648e-1 5.030962216955e-1 1.699876304881e-1 4.974294481881e-1 4.832329905452e-2 3.363946452534e-2 2.009899297847e-3 3.181365487251e-2 4.628724797912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001966904922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760177455179e-1 5.196703720012e-1 4.559245810906e-1 7.547075815994e-1 4.492933874537e-1 4.908776637759e-1 1.843363465412e-1 5.037077820389e-1 4.603515035802e-2 3.532965468584e-2 3.965637962663e-3 3.419869884473e-2 4.790230305200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003869118562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843849983068e-1 5.147363690915e-1 4.523744663969e-1 7.578411428392e-1 4.550105206417e-1 4.930136503336e-1 1.787202380659e-1 5.010027869679e-1 4.625250869937e-2 3.301240339690e-2 3.762856549958e-3 3.625038826032e-2 4.750678901227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994804701646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781605158058e-1 5.185438721975e-1 4.448816212036e-1 7.508403377327e-1 4.399595286194e-1 5.070520908823e-1 1.812266048114e-1 5.067886935265e-1 4.819413487274e-2 3.410527428828e-2 2.995788212628e-3 3.538363495386e-2 4.667260453971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017382430031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965652620808e-1 5.078656259294e-1 4.398128092489e-1 7.612474694058e-1 4.717326900973e-1 5.120342524963e-1 1.852998869395e-1 4.805100699964e-1 4.819633330814e-2 3.424119531674e-2 5.489752464259e-3 2.704708738408e-2 4.733999536365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985992543401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890905755228e-1 5.872563880642e-1 3.871816586306e-1 5.842228064335e-1 3.892573722970e-1 5.493298900388e-1 2.951334391285e-1 5.207073950840e-1 5.185696034309e-2 5.999241983990e-2 6.110985904261e-2 5.700563521982e-2 5.384814375617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018477408964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943178943883e-1 5.085994277805e-1 4.874390154466e-1 7.457932619518e-1 4.501252594551e-1 4.591243575087e-1 1.976932129200e-1 5.110815028895e-1 4.512322002039e-2 2.442972212123e-2 8.684281743281e-3 3.851338103507e-2 4.755287170341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012966363684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908658938094e-1 5.129427145342e-1 4.693278196962e-1 7.654698380989e-1 4.346275235644e-1 4.764851044432e-1 1.719654681802e-1 5.259276065563e-1 4.697951506366e-2 2.611489585998e-2 4.033695477551e-3 3.866177905850e-2 4.956450934169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978504399320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933759508879e-1 5.866146935227e-1 3.796087086544e-1 5.794690823594e-1 3.953397645533e-1 5.500438705146e-1 2.925192710130e-1 5.214730290526e-1 5.021353655489e-2 6.088565537980e-2 6.400927442555e-2 5.166603235692e-2 5.328553004486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015913253994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966617726307e-1 5.071634192277e-1 4.458552912249e-1 7.570450438138e-1 4.795041958553e-1 5.061015161478e-1 1.906781492214e-1 4.726523256963e-1 4.667234243459e-2 3.386724699369e-2 6.981230387083e-3 2.591799932399e-2 4.681272103710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012229167364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922130971573e-1 5.092992256232e-1 4.620792815471e-1 7.601928384877e-1 4.593666886235e-1 4.965412221743e-1 1.875829774562e-1 4.836920467145e-1 4.835995370069e-2 3.090405462633e-2 7.647341913823e-3 2.872535249355e-2 4.562508684591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995042596612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786724577148e-1 5.188445991952e-1 4.408793697545e-1 7.523778464100e-1 4.540985084707e-1 5.028978129156e-1 1.773466593795e-1 5.048812676510e-1 4.595528646812e-2 3.308599833624e-2 2.933909774420e-3 3.401579490352e-2 4.905308563809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996103176937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787971331459e-1 5.179460814803e-1 4.409026960287e-1 7.529564515305e-1 4.593801107284e-1 5.028135990930e-1 1.800582718989e-1 4.996711018002e-1 4.556262060592e-2 3.330573457904e-2 3.883848602781e-3 3.250592315350e-2 4.831960428950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014851095016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001282221059e-1 5.072965929684e-1 4.614129011792e-1 7.520054895779e-1 4.605658318797e-1 5.082739379538e-1 1.839637367888e-1 4.786716652628e-1 4.964983043044e-2 3.513454587321e-2 5.517129222607e-3 2.732810638424e-2 4.490310538844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038378426442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125740024636e-1 5.031882713989e-1 4.790332342395e-1 7.592802228170e-1 4.988484837622e-1 4.888003846662e-1 1.869357426162e-1 4.494498352876e-1 4.829254313189e-2 2.888512562262e-2 1.308698963803e-2 2.441309131783e-2 4.559049948019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975226310183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975111702520e-1 5.870127608730e-1 4.183852568670e-1 5.503328365595e-1 3.966127902785e-1 5.057270122125e-1 2.886210280750e-1 5.549689836676e-1 4.980368743154e-2 4.279392261774e-2 7.162006465846e-2 6.411750840440e-2 4.771928828603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997419625465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967067891781e-1 5.832666530535e-1 3.755645360445e-1 6.080198626826e-1 4.063847287126e-1 5.118851471982e-1 2.887196690070e-1 5.412961947166e-1 6.116291190613e-2 6.636532637370e-2 5.023244195590e-2 5.778575946408e-2 5.002960517215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024366935085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003061644252e-1 5.062699173486e-1 4.598798612967e-1 7.592429652129e-1 4.543494881355e-1 5.070861757313e-1 1.790321034543e-1 4.930060745123e-1 4.961000341562e-2 3.462602580534e-2 3.308298578042e-3 3.014614180597e-2 4.750371536273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992863052097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004593659970e-1 5.798439162796e-1 4.073200052353e-1 5.961838422340e-1 3.771696810453e-1 5.332197720555e-1 2.969651848739e-1 5.218351492764e-1 5.289907601283e-2 5.506269473634e-2 5.771499438197e-2 6.031366244750e-2 5.387570752172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981066493580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915145804057e-1 5.864070996935e-1 3.836919816677e-1 5.556062102589e-1 4.246341900352e-1 5.418348523387e-1 3.059904518355e-1 5.065747070049e-1 4.653257017985e-2 6.480392636074e-2 6.875079863012e-2 5.090686858363e-2 5.381825658524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019961160230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009629945263e-1 5.050254562168e-1 4.637906774443e-1 7.684982018539e-1 4.527453237205e-1 4.780334214992e-1 1.780212058495e-1 5.103040125152e-1 4.623553863137e-2 2.692558120471e-2 4.938729916491e-3 3.530549911699e-2 4.917451773494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994811721482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796878662927e-1 5.169440440503e-1 4.581097651073e-1 7.531639101605e-1 4.416784636153e-1 4.935002228951e-1 1.809330135964e-1 5.061676429553e-1 4.744895104804e-2 3.047823269998e-2 3.736722399730e-3 3.647436367980e-2 4.648852298175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976781152351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892314629917e-1 5.895424699695e-1 3.894195487616e-1 5.551121662630e-1 4.200451769426e-1 5.462496400116e-1 2.942145144835e-1 5.153913241241e-1 4.688164925786e-2 6.005795041276e-2 6.896838756527e-2 4.925341620971e-2 5.241344535813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998547070206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030036676575e-1 5.785718811626e-1 3.993438175981e-1 6.026051725619e-1 3.962535447175e-1 5.321855734589e-1 2.923218996422e-1 5.121545038375e-1 5.204398380278e-2 5.874210453915e-2 5.604859765258e-2 5.932828687717e-2 5.594403669779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018829785875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021283476811e-1 5.035424949043e-1 4.911613391501e-1 7.560428038457e-1 4.503016936171e-1 4.520194895697e-1 1.896493820235e-1 5.134335525545e-1 4.529366593530e-2 2.493527553468e-2 7.348234183720e-3 3.530111357500e-2 4.767239330045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995309890976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850039246531e-1 5.155334984460e-1 4.525880646917e-1 7.522442273704e-1 4.488359008279e-1 4.950323326769e-1 1.796508929850e-1 5.036498952109e-1 4.675986257626e-2 3.172492849317e-2 3.854290624882e-3 3.354261702223e-2 4.688945539786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974068291109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852421092391e-1 5.924309462875e-1 4.025583703060e-1 5.569585731091e-1 3.932520576775e-1 5.401121165872e-1 2.977005015090e-1 5.273355832091e-1 4.829778223674e-2 5.737080351718e-2 6.841567181740e-2 5.338916782477e-2 5.100460778825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027976272415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020336969125e-1 5.083043854476e-1 4.349201550522e-1 7.727936077000e-1 5.073522085202e-1 5.189975187736e-1 1.733163636195e-1 4.503290893511e-1 4.887036334079e-2 3.209192522019e-2 9.414257385882e-3 2.320870562483e-2 4.634399546628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994830858353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784235656617e-1 5.177415388885e-1 4.560965358725e-1 7.458655813774e-1 4.398269325521e-1 5.060380358974e-1 1.857109321208e-1 4.986630899302e-1 4.982962643328e-2 3.593504238752e-2 3.040693807202e-3 3.236612047822e-2 4.529316294628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990217684129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776370909845e-1 5.188965765312e-1 4.490904441238e-1 7.515097363109e-1 4.433304132337e-1 5.031066312667e-1 1.780818302541e-1 5.051600453332e-1 4.754853003147e-2 3.310084506390e-2 3.150766916606e-3 3.318115159241e-2 4.642362248623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034870739532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190347173472e-1 4.965648287520e-1 4.780041157692e-1 7.455124630293e-1 4.843232817134e-1 4.838352611716e-1 2.043776104756e-1 4.638277061242e-1 4.780488285487e-2 2.582401692695e-2 1.378855850293e-2 2.762869594794e-2 4.434460091720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983553333759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826614366712e-1 5.887473866459e-1 3.874209478191e-1 5.871930038967e-1 3.938171941453e-1 5.384365038267e-1 3.015330722392e-1 5.154486009091e-1 5.074990749915e-2 6.275691014678e-2 5.779082886856e-2 5.933187693037e-2 5.766566416060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021918742998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037986085047e-1 5.037596424075e-1 4.718028338650e-1 7.620060009533e-1 4.578716843076e-1 4.701477957345e-1 1.836514806166e-1 5.066808112801e-1 4.580887636565e-2 2.680844405142e-2 5.628377311596e-3 3.518059862918e-2 4.877358897095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016952559884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978359383267e-1 5.057757691013e-1 4.676332270284e-1 7.511273325746e-1 4.480152293231e-1 4.919976652142e-1 1.960941289878e-1 4.961565738348e-1 4.788017435180e-2 3.044357494718e-2 6.717298112027e-3 3.151613853903e-2 4.575950954319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011109452613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929670311780e-1 5.089107569604e-1 4.612885723774e-1 7.516244811510e-1 4.481372444684e-1 4.928361656950e-1 1.970854586542e-1 4.948659352303e-1 4.791099939919e-2 3.030520225758e-2 7.812591964286e-3 3.133779691251e-2 4.602721636516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992688857678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000439104641e-1 5.789287673125e-1 4.067214726177e-1 5.822518977175e-1 4.000432761234e-1 4.716283001861e-1 3.015827548346e-1 5.642316625188e-1 5.293554875401e-2 4.821394959902e-2 6.804065071308e-2 6.670732484027e-2 5.135934199745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995860293479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054144306593e-1 5.764198787496e-1 3.967324877441e-1 6.043490579263e-1 4.085657608414e-1 4.720951744509e-1 2.948489612699e-1 5.526975988714e-1 5.621920360475e-2 5.473285067104e-2 5.982206139260e-2 6.283276329403e-2 5.113006400413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008813816731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932792024278e-1 5.089825084753e-1 4.591184990049e-1 7.518867757216e-1 4.456710176235e-1 4.966495679114e-1 1.950589580809e-1 4.941580512000e-1 4.840759197071e-2 3.224917099270e-2 6.405720179250e-3 3.115281037609e-2 4.579394276728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014054464570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887537487848e-1 5.133780613678e-1 4.682010319418e-1 7.546800997349e-1 4.444217169088e-1 4.783306239814e-1 1.842418300476e-1 5.199418598256e-1 4.598480552752e-2 2.596839222104e-2 5.445742439087e-3 3.573411536279e-2 4.897243642656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998689487816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772372778514e-1 5.196177514892e-1 4.327505527387e-1 7.558488140354e-1 4.501235479052e-1 5.102574767925e-1 1.798661919626e-1 5.055114730477e-1 4.711023710807e-2 3.387706238333e-2 2.995147916253e-3 3.499156742879e-2 4.850238715700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995283679905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774680862240e-1 5.196830902555e-1 4.489970762370e-1 7.539082298695e-1 4.444312225278e-1 4.972463332990e-1 1.798098261116e-1 5.069885746649e-1 4.646565250321e-2 3.353866580444e-2 3.525408522662e-3 3.476300414709e-2 4.845850973785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017303427036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967129117062e-1 5.069826221443e-1 4.655792303676e-1 7.620753276581e-1 4.464426866371e-1 4.797972743638e-1 1.827615432304e-1 5.152894273709e-1 4.600440238769e-2 2.673161887847e-2 5.216600195212e-3 3.494196917438e-2 4.876781292220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994735506548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778103492796e-1 5.195721422761e-1 4.466199633999e-1 7.532900293504e-1 4.442715422221e-1 5.070076496191e-1 1.773630613477e-1 5.039825793697e-1 4.825851869544e-2 3.405852233563e-2 2.448393129408e-3 3.324420688308e-2 4.680854864031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993103753424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777034653775e-1 5.189280072431e-1 4.466616288222e-1 7.525172999463e-1 4.393933407341e-1 5.025236029435e-1 1.791381970806e-1 5.115649939014e-1 4.747439490145e-2 3.320694210120e-2 2.813146378949e-3 3.375184525990e-2 4.742688873402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998183770531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788938485222e-1 5.175603894508e-1 4.495947163545e-1 7.615269503956e-1 4.449353166337e-1 5.006107474216e-1 1.752992655513e-1 5.053262608705e-1 4.688357426255e-2 3.303679040621e-2 2.389549321417e-3 3.471764196069e-2 4.740871937981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997109191614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821622144938e-1 5.167369236480e-1 4.462111844924e-1 7.629016758542e-1 4.433366785223e-1 5.046740675240e-1 1.702593356859e-1 5.075940775266e-1 4.669966070949e-2 3.255943058319e-2 1.696495684150e-3 3.434563119751e-2 4.793181569283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020504374657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003605520231e-1 5.051066384802e-1 4.678873195585e-1 7.619389727945e-1 4.598750087796e-1 4.998185400503e-1 1.811161971562e-1 4.806112764998e-1 4.944996983258e-2 3.471463557644e-2 5.680398057010e-3 2.846919421590e-2 4.547567163252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993625972402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764318282272e-1 5.186240627511e-1 4.354448026621e-1 7.512206032767e-1 4.555422190868e-1 5.127803611474e-1 1.823655378793e-1 4.964639917847e-1 4.711993713115e-2 3.599280747491e-2 3.301034334478e-3 3.111269763249e-2 4.722608901353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017765746490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989440086514e-1 5.057089879848e-1 4.539196351019e-1 7.489446169399e-1 4.826702068718e-1 5.068261238212e-1 1.930078128771e-1 4.664258655342e-1 4.749909309871e-2 3.313703715106e-2 7.523500628882e-3 2.740441449232e-2 4.575444333685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996195972846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013141829445e-1 5.799616312525e-1 3.884261551352e-1 6.100968871466e-1 3.958478877173e-1 5.091919606412e-1 2.915152530484e-1 5.390057363975e-1 6.065227338244e-2 6.515039886839e-2 5.164933530944e-2 5.315884798560e-2 5.022542301712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014186404433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953642882741e-1 5.096906630706e-1 4.631665080227e-1 7.485452674617e-1 4.655293273441e-1 5.007996264047e-1 1.885027865354e-1 4.806850232732e-1 4.781877768552e-2 3.375365481791e-2 6.900938430734e-3 2.708077899729e-2 4.634876411460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985660147948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940101856835e-1 5.836043635476e-1 4.092546060273e-1 5.766403473202e-1 3.978834221860e-1 5.033084818793e-1 2.927346355318e-1 5.479563055419e-1 5.427738430241e-2 5.316993754392e-2 6.328838482434e-2 6.255917325246e-2 4.697292030740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996757650302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057645538833e-1 5.776523036992e-1 4.135987859033e-1 5.926084972867e-1 3.966533184300e-1 5.025257254806e-1 2.918909993433e-1 5.375905592689e-1 5.605593367552e-2 5.738811309904e-2 6.021836557726e-2 5.707695273889e-2 4.773354191640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017847933357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007711956771e-1 5.041078950984e-1 4.612119989681e-1 7.492268522375e-1 4.868810494455e-1 4.987769886797e-1 1.948763174258e-1 4.616679263836e-1 4.699525763300e-2 3.196151896761e-2 8.672490019855e-3 2.745926378744e-2 4.523917903382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994133757670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836126952970e-1 5.162390695160e-1 4.520711918027e-1 7.576893486266e-1 4.448881414877e-1 4.993731796855e-1 1.740922883206e-1 5.056941073717e-1 4.710207737075e-2 3.116175918379e-2 2.817557148075e-3 3.231484112647e-2 4.707750073285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993737548715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791717903785e-1 5.178597553051e-1 4.380791422387e-1 7.523395382602e-1 4.515850220835e-1 5.064364275286e-1 1.815268210361e-1 5.031257017695e-1 4.602195349205e-2 3.293557226225e-2 3.360749349457e-3 3.275922056181e-2 4.853585444900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994700018070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811877051071e-1 5.178007283169e-1 4.421431985000e-1 7.524276706859e-1 4.550507303221e-1 5.029316800776e-1 1.781804200130e-1 5.012701694678e-1 4.571261716979e-2 3.320773050126e-2 3.368739156266e-3 3.267072973715e-2 4.874789901544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994751710348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797624254049e-1 5.177750243348e-1 4.495940369768e-1 7.554243101547e-1 4.443749746566e-1 5.057435935340e-1 1.767837401286e-1 5.010582912893e-1 4.816977208363e-2 3.368572269365e-2 2.687606592949e-3 3.320233067846e-2 4.648988181973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994447647034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839402165779e-1 5.158923220602e-1 4.507335392295e-1 7.606387447858e-1 4.457895285016e-1 4.973845624434e-1 1.725647709373e-1 5.063127178159e-1 4.657237279571e-2 3.202061047025e-2 2.391021701386e-3 3.259154038696e-2 4.761569932770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995605877712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823614489471e-1 5.166998687343e-1 4.461262495678e-1 7.610699389782e-1 4.494586828308e-1 5.054642021448e-1 1.715651103495e-1 5.020853640768e-1 4.748719521798e-2 3.223021499946e-2 1.829122519882e-3 3.207981563006e-2 4.714866371542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994297107187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815635513437e-1 5.165488676138e-1 4.490474953146e-1 7.577892687772e-1 4.469581295664e-1 5.021632935810e-1 1.761651085088e-1 5.009183508539e-1 4.769026333053e-2 3.288299444651e-2 2.426537703494e-3 3.356162470722e-2 4.658162143969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019075709378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982823122824e-1 5.076500542394e-1 4.798227285624e-1 7.574633258498e-1 4.506425556568e-1 4.658355268353e-1 1.837391251967e-1 5.137369466336e-1 4.537717335290e-2 2.529137683383e-2 5.579174934953e-3 3.663855100819e-2 4.901685799133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997351530481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775471035488e-1 5.188824864101e-1 4.447339231677e-1 7.535068972169e-1 4.475322576568e-1 5.070904998901e-1 1.795507289495e-1 5.036094711983e-1 4.823737506422e-2 3.361856374002e-2 2.691679578604e-3 3.377889885063e-2 4.657164520922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994936989129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826948271431e-1 5.162706921801e-1 4.500963617265e-1 7.597411285134e-1 4.431540007956e-1 5.016930607164e-1 1.745143928010e-1 5.032122990812e-1 4.795558154393e-2 3.361922962257e-2 2.435362323169e-3 3.301935849461e-2 4.653069418734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019811594663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985596522136e-1 5.072126545553e-1 4.513694992331e-1 7.594208938473e-1 4.816842941262e-1 5.013899556611e-1 1.836667412921e-1 4.749225382528e-1 4.729991282094e-2 3.356298782133e-2 5.837823193809e-3 2.784483656033e-2 4.703980508562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993184880807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991853929432e-1 5.830122160479e-1 3.922208373738e-1 5.881038913083e-1 4.086255781106e-1 5.370930228078e-1 2.908907248335e-1 5.110883480223e-1 4.926498491410e-2 6.258961232584e-2 5.986555889413e-2 5.631732729923e-2 5.492738592589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996148977176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755126179362e-1 5.197148855674e-1 4.492297653167e-1 7.560550835608e-1 4.429647017678e-1 4.996064860908e-1 1.810723122889e-1 5.057407720002e-1 4.755756774732e-2 3.383523895158e-2 2.617572385692e-3 3.518414127307e-2 4.705783228929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008140979404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880453206691e-1 5.142496948700e-1 4.694731261607e-1 7.565151378095e-1 4.419051553376e-1 4.720061186658e-1 1.821845576806e-1 5.220732046613e-1 4.591956619377e-2 2.555008570684e-2 5.615377516894e-3 3.539793105580e-2 4.920570307632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974203929424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931349685094e-1 5.880209950954e-1 3.946024453523e-1 5.796567864194e-1 3.852027648171e-1 5.469716462436e-1 2.819224332063e-1 5.265842575011e-1 5.050652837043e-2 5.648953765752e-2 6.208298830104e-2 5.748388088589e-2 5.154469706403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036622242675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153812701610e-1 4.978222833624e-1 4.741155817410e-1 7.702306728506e-1 4.711932002557e-1 4.705859992679e-1 1.816024816494e-1 4.954051609027e-1 4.628054996092e-2 2.691360714289e-2 9.194295656386e-3 2.945723146413e-2 4.843990825950e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020672280190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967662982603e-1 5.083348799867e-1 4.488685357982e-1 7.693322199001e-1 4.690591225174e-1 4.992390215889e-1 1.746314011864e-1 4.891064116397e-1 4.718407440212e-2 3.606536694560e-2 5.054425897024e-3 2.914586512175e-2 4.788465694562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006707569965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823896639862e-1 5.142505815840e-1 4.441339339237e-1 7.743713614152e-1 4.544965877710e-1 4.998354210929e-1 1.720876557429e-1 4.991647547021e-1 4.670373357259e-2 3.438660473527e-2 1.666036680513e-3 3.555273332693e-2 4.766850143211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999682270630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800609065246e-1 5.164189826640e-1 4.482352515882e-1 7.535444696626e-1 4.551375919465e-1 4.976644514106e-1 1.823245657481e-1 4.985291185288e-1 4.663430643313e-2 3.509675070093e-2 3.008312903928e-3 3.563582781146e-2 4.739173470673e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992786750705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775869967030e-1 5.196697980068e-1 4.461307676818e-1 7.509045022884e-1 4.437686624228e-1 5.088124999777e-1 1.795954671264e-1 5.004979633146e-1 4.924202021282e-2 3.383189901786e-2 2.523735744378e-3 3.412445304225e-2 4.609798516618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984339786877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896663484841e-1 5.866758910992e-1 3.843235914256e-1 5.911907709388e-1 3.925753285662e-1 5.469114625954e-1 2.893288420013e-1 5.212200653038e-1 5.036233569018e-2 6.191401758218e-2 5.908487233624e-2 5.596371174167e-2 5.512254911237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980988995698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957576933665e-1 5.852228170404e-1 3.960422341978e-1 5.789800365007e-1 3.934282799189e-1 5.427850047080e-1 2.894221661921e-1 5.198271819489e-1 5.032897544540e-2 5.797014097299e-2 6.414161568645e-2 5.568967863467e-2 5.139317108508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014502594378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938829745719e-1 5.106133151267e-1 4.778401062343e-1 7.605271121748e-1 4.477113752306e-1 4.641081362620e-1 1.821843527676e-1 5.169151450204e-1 4.583154010182e-2 2.505642527136e-2 5.940821300284e-3 3.523497018676e-2 4.865632012907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996389271259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802911237053e-1 5.173338396452e-1 4.479567710752e-1 7.553624099718e-1 4.476211474982e-1 5.032053759972e-1 1.781105164516e-1 5.027077696119e-1 4.783139885408e-2 3.311576299460e-2 2.529890078755e-3 3.370938714497e-2 4.661387823016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997285151059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792846824758e-1 5.184771800461e-1 4.417608984728e-1 7.566378429888e-1 4.437692799764e-1 5.074073566036e-1 1.763388652139e-1 5.097629865213e-1 4.711553075831e-2 3.281998180117e-2 2.065934686133e-3 3.345668980973e-2 4.838792170530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011078010623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918263991406e-1 5.108976327075e-1 4.436178478527e-1 7.525280553961e-1 4.727195864559e-1 5.106380754231e-1 1.850047328493e-1 4.826459263547e-1 4.770675893926e-2 3.310122613163e-2 5.643302644017e-3 2.786545246739e-2 4.688301426100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995156452781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805847195470e-1 5.176395642521e-1 4.509383185948e-1 7.551477013065e-1 4.415386602237e-1 5.054304723753e-1 1.764481885784e-1 5.032991381077e-1 4.831070571223e-2 3.334564102658e-2 2.745882887553e-3 3.328257964006e-2 4.644488052862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994123824900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838716661762e-1 5.166040328525e-1 4.433497993966e-1 7.500449610576e-1 4.560306713831e-1 5.003770794763e-1 1.801848653285e-1 5.004984290974e-1 4.537085427987e-2 3.280226686538e-2 3.949362822274e-3 3.246348726919e-2 4.857634889470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977338171714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942336608760e-1 5.860750667992e-1 4.317806718735e-1 5.479206771217e-1 3.888444630749e-1 4.954354164904e-1 2.979772851460e-1 5.574234801917e-1 5.001126877036e-2 4.366037373462e-2 7.274393448376e-2 6.472871215864e-2 4.650316099358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018192477357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937414212984e-1 5.114857762601e-1 4.668022153458e-1 7.556840448157e-1 4.700799830184e-1 4.955394768015e-1 1.843475973541e-1 4.790922577662e-1 4.740691070835e-2 3.219673658042e-2 7.296691693809e-3 2.774950792680e-2 4.676985778787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998370608165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780496983441e-1 5.191694021737e-1 4.462337645272e-1 7.594923764066e-1 4.449701922443e-1 5.048062266918e-1 1.750953957011e-1 5.064625331714e-1 4.768860807931e-2 3.425278269695e-2 2.041388241143e-3 3.257675389852e-2 4.753148598877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002143799724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814362067640e-1 5.154952838915e-1 4.531202068502e-1 7.611923929384e-1 4.430875594754e-1 5.003744083970e-1 1.798831174540e-1 5.030212610242e-1 4.778071993150e-2 3.430289542178e-2 3.096544535141e-3 3.310078320231e-2 4.625241983835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995614650863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785808500623e-1 5.177368877982e-1 4.414692053316e-1 7.528758528938e-1 4.533555665068e-1 5.071390923290e-1 1.811293629409e-1 4.976994600631e-1 4.740571836349e-2 3.534869725887e-2 3.286563939896e-3 3.265763354503e-2 4.692975982991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019805318707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969148955192e-1 5.067569893586e-1 4.638977712087e-1 7.700988499511e-1 4.511401626969e-1 5.024787081195e-1 1.776442282856e-1 4.876948161375e-1 4.955366604386e-2 3.334464943971e-2 5.575625986960e-3 2.894927672599e-2 4.575567923327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002115881759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834482130946e-1 5.157948640618e-1 4.535477495404e-1 7.633732220840e-1 4.408616273105e-1 5.059853299316e-1 1.715670457837e-1 5.016893257431e-1 4.945759256704e-2 3.664224417843e-2 1.691268790212e-3 3.262887589134e-2 4.542852278175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997446626603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769164484291e-1 5.190556390315e-1 4.485296364817e-1 7.569975868072e-1 4.484073878926e-1 4.993491419638e-1 1.768746695628e-1 5.060500947681e-1 4.668163163475e-2 3.514353464739e-2 2.728988422100e-3 3.293181200362e-2 4.778005495877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015846066338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925538211789e-1 5.107817278620e-1 4.475155601544e-1 7.584239038252e-1 4.797138101059e-1 5.073148639281e-1 1.820401807790e-1 4.761196090762e-1 4.777202403563e-2 3.378662039790e-2 5.863208763658e-3 2.701398825509e-2 4.694674797541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998641321147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822675892296e-1 5.166850051107e-1 4.450505583870e-1 7.630592618882e-1 4.488715779846e-1 5.017596439144e-1 1.733398428817e-1 5.041444634501e-1 4.662154776686e-2 3.338157234944e-2 1.893292780925e-3 3.341925896118e-2 4.814770644220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998105302576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836913841841e-1 5.151216516809e-1 4.439289042324e-1 7.647214248267e-1 4.522641561216e-1 5.022976274043e-1 1.720714793310e-1 5.018459438656e-1 4.669538104322e-2 3.300756945461e-2 2.182065078418e-3 3.291100845091e-2 4.736670690193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997974766954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804280261329e-1 5.170196330198e-1 4.468078804751e-1 7.549218177720e-1 4.430478709492e-1 5.037844628885e-1 1.799338839154e-1 5.081999999125e-1 4.750356164051e-2 3.182341930287e-2 2.847274747724e-3 3.450782181022e-2 4.714911438701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988111730583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935628066817e-1 5.854993836492e-1 3.976367529422e-1 5.941319749817e-1 3.821621877725e-1 5.402830186916e-1 2.884703592867e-1 5.233651202558e-1 5.155806498600e-2 5.882141714443e-2 5.794975049755e-2 6.062326896748e-2 5.404762472626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974722187418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940463562702e-1 5.865746656229e-1 3.777790427140e-1 5.793361735644e-1 4.023134769541e-1 5.526733404958e-1 2.837000340737e-1 5.218017810402e-1 4.836651487023e-2 6.116791712242e-2 6.384030098407e-2 5.042961660901e-2 5.269296709665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015317974329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913107993454e-1 5.104053642777e-1 4.612450293946e-1 7.685559920422e-1 4.489841609826e-1 4.809981064020e-1 1.763914296663e-1 5.164748002784e-1 4.648227662261e-2 2.655994911438e-2 4.139350696405e-3 3.431205467933e-2 4.945866082751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995751080431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773789672680e-1 5.186903525574e-1 4.519644175699e-1 7.524780084268e-1 4.430832450185e-1 4.985064915375e-1 1.799571415159e-1 5.072768985920e-1 4.735501978679e-2 3.481519987147e-2 2.859509386009e-3 3.448525024958e-2 4.690057865116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021788826504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998809805025e-1 5.063258685230e-1 4.617276598515e-1 7.660437019968e-1 4.569825646513e-1 4.797063003060e-1 1.762579920985e-1 5.112553472449e-1 4.623016980652e-2 2.675519114362e-2 3.778299546470e-3 3.689596989572e-2 4.994878093677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016412093886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957845188865e-1 5.088526531792e-1 4.421605916283e-1 7.657249177109e-1 4.679031407713e-1 5.118444417078e-1 1.761337564542e-1 4.856145956524e-1 4.892249358785e-2 3.357668091183e-2 3.449031821830e-3 2.940269127029e-2 4.704258030344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998058332963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791619254538e-1 5.175442077524e-1 4.494540115222e-1 7.614911666160e-1 4.403787535947e-1 5.056854141353e-1 1.762154545462e-1 5.040920660278e-1 4.856562965610e-2 3.439957386635e-2 2.170120652470e-3 3.279475693112e-2 4.610525220878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997920430006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789178521036e-1 5.178391896145e-1 4.398026111600e-1 7.628914569236e-1 4.483891551578e-1 5.061562641112e-1 1.724041843180e-1 5.075823496073e-1 4.687777781519e-2 3.474373747489e-2 1.702840988922e-3 3.256959718591e-2 4.804341354459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983709496031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866820473055e-1 5.866404410629e-1 4.023987992611e-1 5.875630383179e-1 3.844009873190e-1 5.348054951019e-1 2.971255642211e-1 5.201026071102e-1 5.171649905476e-2 5.926808758140e-2 5.899413371435e-2 6.004805574841e-2 5.396374023274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014051302969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967394339850e-1 5.076851294205e-1 4.509269428832e-1 7.546683181476e-1 4.665841917341e-1 5.033166372242e-1 1.841604077960e-1 4.871685215973e-1 4.758002754991e-2 3.307132122432e-2 5.174052688204e-3 2.948903610958e-2 4.748728260916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992581866624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771081329340e-1 5.196525987524e-1 4.416571492430e-1 7.537069493889e-1 4.447201989968e-1 5.091882811015e-1 1.782310327627e-1 5.050234305405e-1 4.811834632496e-2 3.334015422466e-2 2.559628709543e-3 3.258420492293e-2 4.669175872269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992886445529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762144939458e-1 5.189062853929e-1 4.506774575294e-1 7.525174176848e-1 4.362095436555e-1 5.017028020815e-1 1.811814224746e-1 5.121348637003e-1 4.785783537368e-2 3.237789945027e-2 2.810308079301e-3 3.349848347898e-2 4.679763268241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016935629546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967693916567e-1 5.078722022851e-1 4.459523965425e-1 7.508328094055e-1 4.805270988588e-1 5.077325202877e-1 1.900905344671e-1 4.756376982697e-1 4.719327852251e-2 3.379966529020e-2 7.150695837789e-3 2.651591202306e-2 4.686142609951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976790143102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886654369207e-1 5.871086867612e-1 3.830351805818e-1 5.678648140296e-1 4.103567513682e-1 5.479490904551e-1 2.979881681869e-1 5.143002186247e-1 4.830996400229e-2 6.159097855043e-2 6.663831515309e-2 5.129830182088e-2 5.168423664752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015372359373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933004966061e-1 5.101089688420e-1 4.635710596957e-1 7.606876264884e-1 4.458932894862e-1 4.816073623934e-1 1.789630891569e-1 5.190644008448e-1 4.661945174391e-2 2.638301114801e-2 4.767766718243e-3 3.555752531947e-2 4.884831092962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997072008736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801619658514e-1 5.180780136306e-1 4.428575498928e-1 7.566440197081e-1 4.426366847957e-1 5.070142777364e-1 1.787689295845e-1 5.045944511209e-1 4.822021697085e-2 3.329939427275e-2 2.852179405924e-3 3.488877707293e-2 4.705554869357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994075634057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790073369895e-1 5.184089148194e-1 4.451793899593e-1 7.597702662634e-1 4.483549708392e-1 5.062632089164e-1 1.727896119020e-1 5.029959885177e-1 4.745350627715e-2 3.231560253589e-2 1.972591367504e-3 3.245734202686e-2 4.710690364223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999840755725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817018851838e-1 5.166183914017e-1 4.508779540018e-1 7.564235638127e-1 4.484808749309e-1 4.985490015552e-1 1.800822959522e-1 5.036374812097e-1 4.662876897399e-2 3.241160002561e-2 3.325219431405e-3 3.343035961675e-2 4.767335962929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999264574084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824788558985e-1 5.157414842927e-1 4.545440563646e-1 7.538961290330e-1 4.440271742850e-1 4.949155472354e-1 1.811144900778e-1 5.070668900533e-1 4.720372505549e-2 3.218582725598e-2 3.932136691927e-3 3.510112525234e-2 4.705713258771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017979605879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988788739812e-1 5.061614868090e-1 4.891100849218e-1 7.449927988124e-1 4.498177668011e-1 4.552025756992e-1 1.954536998465e-1 5.170477578107e-1 4.479631499614e-2 2.435483768242e-2 8.114294708096e-3 3.620055276308e-2 4.784856104720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992274179895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808074092022e-1 5.177291652037e-1 4.410447610331e-1 7.509369606326e-1 4.492154198779e-1 5.030493333677e-1 1.786732175474e-1 5.060801660923e-1 4.597633622853e-2 3.261442142977e-2 2.840204104855e-3 3.430506911372e-2 4.900171606160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995697292812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814476928426e-1 5.172246615788e-1 4.501147570918e-1 7.610596773935e-1 4.443022023205e-1 5.023590994961e-1 1.720183118530e-1 5.055472822423e-1 4.762195613807e-2 3.190995220532e-2 2.205576299322e-3 3.294446794726e-2 4.694165540376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997678207871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830998454471e-1 5.152143034354e-1 4.546134270373e-1 7.561027229468e-1 4.482157364032e-1 4.967621000761e-1 1.797109006944e-1 5.006547871426e-1 4.747463474203e-2 3.150252500739e-2 3.832893217007e-3 3.430628752683e-2 4.618804419443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997222757303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839204639604e-1 5.155167739921e-1 4.485323897262e-1 7.565353555132e-1 4.479638131391e-1 4.994522482197e-1 1.784897137225e-1 5.049375252715e-1 4.680510199584e-2 3.096703036817e-2 3.764855615164e-3 3.317889954342e-2 4.715858623560e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998537321788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215536524629e0 4.002462740666e-1 1.176901908110e0 1.139863687157e0 1.873120192891e0 1.399348376379e-1 7.547327527756e-2 -7.020028066691e-2 5.247728622776e-3 1.667160722647e-2 1.255437320687e-2 9.564503113906e-3 3.622690515168e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993660633084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216769489122e0 3.991708612827e-1 1.694029924943e0 1.130718041336e0 1.355890701074e0 -1.440924821730e-2 7.448611567593e-2 8.951970261489e-2 4.060174402519e-3 1.120082834062e-2 1.260307485223e-2 1.473312932888e-2 4.887838328921e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983934756414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202194971496e0 4.080748934254e-1 1.698281937068e0 1.127983162183e0 1.342963483665e0 -1.290652619000e-2 7.509294941754e-2 9.472996329255e-2 3.857375909876e-3 1.137400638879e-2 1.277518275000e-2 1.498296540480e-2 4.530391602961e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988876554651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200980398151e0 4.081596820292e-1 1.158916238171e0 1.142643123408e0 1.870898848921e0 1.478613977471e-1 7.796922819353e-2 -6.674314493044e-2 5.110505300054e-3 1.732327837051e-2 1.251022966461e-2 9.824794896509e-3 3.421974728758e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995949219469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227125980172e0 3.940532742791e-1 1.696086063519e0 1.137421491291e0 1.346496655810e0 -1.509067818682e-2 7.472205158917e-2 8.810610763552e-2 3.999078562860e-3 1.106584702410e-2 1.253803876495e-2 1.468032855691e-2 4.744980450395e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989260528632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209194534128e0 4.034397679779e-1 1.691685928751e0 1.128843205946e0 1.350180211686e0 -1.165516456006e-2 7.578767675961e-2 9.396406952034e-2 4.172818337819e-3 1.123402509711e-2 1.282406797617e-2 1.477775568596e-2 4.811631326212e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995919030091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228395403392e0 3.938130967193e-1 1.169896574773e0 1.144240605884e0 1.866172269741e0 1.397154215662e-1 7.383942827770e-2 -6.708855484454e-2 5.103679210229e-3 1.617387525959e-2 1.273738306716e-2 9.052273527738e-3 3.867573517663e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993551016299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218252670331e0 4.007129354968e-1 1.663827448888e0 1.125650961906e0 1.389967031170e0 -6.356348268281e-3 7.564676401648e-2 7.807145212413e-2 3.761480102904e-3 1.139302655160e-2 1.249476684168e-2 1.537060821594e-2 4.758218923157e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950525778837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158360450683e0 4.319601980917e-1 1.119863505820e0 1.113772254498e0 1.840637729819e0 1.911848662313e-1 8.781544615536e-2 -4.482304620709e-2 5.366957111881e-3 1.742047355653e-2 1.518666552065e-2 9.551206309507e-3 4.229071246938e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981046142232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198518510138e0 4.108629029836e-1 1.665326684593e0 1.129012678293e0 1.359396844624e0 -2.861247985735e-3 8.039668125335e-2 9.160236761482e-2 4.086629435348e-3 1.146944883966e-2 1.260193853582e-2 1.559349541150e-2 5.039208496208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983590157373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208943213005e0 4.053210969458e-1 1.678126427564e0 1.120129632047e0 1.371959231294e0 -8.183295348054e-3 7.622753430718e-2 8.377914549319e-2 3.818418566696e-3 1.138530599357e-2 1.249224019241e-2 1.505616457639e-2 4.535042736854e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980648744325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199209732099e0 4.096662743368e-1 1.707708784075e0 1.115217841228e0 1.331225118953e0 -1.225709012903e-2 7.860115536904e-2 1.027333890972e-1 4.153146681837e-3 1.124566467124e-2 1.314536397546e-2 1.508589711454e-2 4.913466852107e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970182323156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187596913690e0 4.171903896479e-1 1.675293068969e0 1.117745280603e0 1.345544506749e0 -3.662219616233e-3 7.975704692882e-2 1.021846127114e-1 4.052447333989e-3 1.159541155604e-2 1.303387960205e-2 1.518953196632e-2 4.661453014782e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.961958534159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170278316586e0 4.259176292771e-1 1.673095819110e0 1.114165458014e0 1.333519991328e0 1.964975779618e-3 8.189405574207e-2 1.116149961970e-1 4.089145831157e-3 1.159229386977e-2 1.380804870865e-2 1.523063130534e-2 4.787172408964e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004455531304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237763089604e0 3.884153475323e-1 1.693843049534e0 1.150269577366e0 1.358206985454e0 -1.802772437762e-2 6.962882997236e-2 7.820890636638e-2 3.900083036936e-3 1.094285159094e-2 1.214732426973e-2 1.437646768584e-2 4.780743268086e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978191133178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199527808112e0 4.092856244955e-1 1.153874415200e0 1.126838840620e0 1.852568007943e0 1.606885318617e-1 8.077279245062e-2 -5.454614018577e-2 5.324561483822e-3 1.687754867826e-2 1.361425375437e-2 9.228113896334e-3 4.136774867665e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983576109877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207761061513e0 4.048577150171e-1 1.169424348902e0 1.129951836644e0 1.853403758285e0 1.536105841907e-1 7.652445918200e-2 -6.024143755329e-2 5.279269962925e-3 1.647606322139e-2 1.328823028722e-2 9.241897583253e-3 3.998322641282e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964407316400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174186898790e0 4.233580628669e-1 1.667524537289e0 1.127613715614e0 1.328641025239e0 3.054135828288e-3 8.045029400336e-2 1.100968187820e-1 4.258820172235e-3 1.160698319898e-2 1.364770268253e-2 1.512363913973e-2 4.844682794505e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.082796142432e-2" y3="-1.146147449975e-2" z3="2.555304475010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190724072554e0" y3="6.970306666383e-1" z3="-1.055151363859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153531774577e0" y3="2.144098987170e0" z3="-3.589782818995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.408821238976e-2" y3="2.892874172876e0" z3="4.338533769295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517027124474e0" y3="-1.225407216698e-3" z3="6.182030047878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270413353921e0" y3="6.822706599923e-1" z3="-2.358030340157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278252091575e0" y3="2.196008216654e0" z3="-1.667727638827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518181528997e0" y3="2.871334729052e0" z3="1.419210682569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952648648282e0" y3="1.849033502580e-2" z3="3.122542647263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711795212882e0" y3="7.227766403156e-1" z3="-2.429815965274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689686833870e0" y3="2.146642133667e0" z3="-3.096911687618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909595254108e0" y3="2.894497966497e0" z3="-2.362855021342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379415418273e0" y3="-1.478242432417e-2" z3="-4.720426751727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183012933049e0" y3="6.896250849161e-1" z3="-1.262054252204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215702892660e0" y3="2.141492904437e0" z3="-3.610928927379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402531928618e0" y3="2.873660152005e0" z3="4.317207363295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880968515604e0" y3="-1.693248781731e-2" z3="1.115383419304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650571758833e0" y3="6.867766060188e-1" z3="-2.244560395254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661615359953e0" y3="2.188263497789e0" z3="-7.618688993034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865647163199e0" y3="2.853525782226e0" z3="3.823354567252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252291299e1" y3="-1.115380309605e-2" z3="2.288411986380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106573311485e1" y3="7.009004927171e-1" z3="2.337686462831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106593415065e1" y3="2.139106398809e0" z3="3.679221950504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227605002497e1" y3="2.862436416949e0" z3="3.981386599996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471796786513e1" y3="1.688634924188e-2" z3="-4.351981298909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351604334788e1" y3="6.940745668996e-1" z3="1.121599022454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346877316220e1" y3="2.150064148815e0" z3="-5.523695396172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473987631344e1" y3="2.904705289413e0" z3="-1.485134833208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724101661271e1" y3="-2.812161302515e-2" z3="-3.581214571220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593422017351e1" y3="7.395383179924e-1" z3="-4.134337766517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599147847216e1" y3="2.170080726750e0" z3="-1.605831604218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719184567573e1" y3="2.838212692599e0" z3="-8.966750957618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969283015040e1" y3="2.646267177789e-2" z3="-8.528063553248e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846566198571e1" y3="7.405677667676e-1" z3="-1.643219149800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842464227896e1" y3="2.117600948191e0" z3="-1.727227464766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965971537566e1" y3="2.881662604885e0" z3="-3.038635818792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.531752491659e-2" y3="4.243487194139e0" z3="3.269437850237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234876389591e0" y3="4.955352704070e0" z3="3.523462584271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230416410477e0" y3="6.381751720428e0" z3="5.208291086568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.437086645535e-3" y3="7.092288773511e0" z3="5.692898096391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497143401285e0" y3="4.272807524192e0" z3="3.700027910650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255765341323e0" y3="4.975453882841e0" z3="4.721128913173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243860374744e0" y3="6.374385566153e0" z3="5.507973881279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477026930903e0" y3="7.109845819400e0" z3="4.225880790674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936332352949e0" y3="4.286031825862e0" z3="1.808677748719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722525949701e0" y3="4.976834496856e0" z3="3.817680550750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731458922147e0" y3="6.400381743780e0" z3="3.508049298569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925979842410e0" y3="7.069257957431e0" z3="9.110844546488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388385976333e0" y3="4.238665095634e0" z3="2.572942281017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152194931159e0" y3="4.961062364345e0" z3="2.349172887187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164149502652e0" y3="6.381362673376e0" z3="1.725595398143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389977398059e0" y3="7.049542475047e0" z3="8.760841668683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845111712086e0" y3="4.255213744247e0" z3="5.533335046500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613349253640e0" y3="4.954885020812e0" z3="4.441786185548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608959788545e0" y3="6.360858210587e0" z3="3.200778816468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849576392108e0" y3="7.052366555133e0" z3="2.889454750013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229692240316e1" y3="4.257177738425e0" z3="5.353484524073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107317361571e1" y3="4.970248989540e0" z3="6.304781180949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105693529815e1" y3="6.392030735454e0" z3="5.061229174879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230456078218e1" y3="7.118697270161e0" z3="4.197779326005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475426689440e1" y3="4.307273763759e0" z3="2.440773380079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354457044936e1" y3="4.985772010400e0" z3="4.624148662172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354238508189e1" y3="6.399262571969e0" z3="4.976624932553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477208791205e1" y3="7.099366018566e0" z3="3.766555209125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721944643380e1" y3="4.270059991719e0" z3="5.112555780055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598564783340e1" y3="4.989362837443e0" z3="1.909194141856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597664059641e1" y3="6.389413447697e0" z3="2.531081903068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684488575e1" y3="7.129925553377e0" z3="-5.172594175454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967811322659e1" y3="4.274007259289e0" z3="1.287997049870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843605035076e1" y3="4.939190988441e0" z3="1.392703390151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848450900162e1" y3="6.385817877839e0" z3="-1.290188849878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968853047100e1" y3="7.107061297178e0" z3="3.652254422292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.568905535979e-2" y3="8.491315206029e0" z3="4.153834935932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224183801981e0" y3="9.223376671232e0" z3="3.835599089264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226171467969e0" y3="1.065702760924e1" z3="2.556125907269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.062451669818e-2" y3="1.137867991516e1" z3="5.010429350143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455091380365e0" y3="8.473855101718e0" z3="2.168351531254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200809480502e0" y3="9.165437519164e0" z3="2.285531127323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217968843465e0" y3="1.063776961948e1" z3="-2.085580404254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488700675196e0" y3="1.135732749466e1" z3="-1.947780765559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897714794923e0" y3="8.456589698112e0" z3="-3.612073690311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630348889883e0" y3="9.202745881234e0" z3="-2.455760835064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685134768752e0" y3="1.065410001929e1" z3="-3.130296682247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913626081486e0" y3="1.133645329455e1" z3="1.104747075272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416378511054e0" y3="8.471856784716e0" z3="-2.407622669445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156547563670e0" y3="9.232477210405e0" z3="-4.083169222246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151682978904e0" y3="1.064737709750e1" z3="-1.442607169315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361316252388e0" y3="1.131667954078e1" z3="1.598121902787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838414185427e0" y3="8.451945728151e0" z3="-1.398515883795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620939362741e0" y3="9.221292924693e0" z3="4.233908717905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612484751696e0" y3="1.059369664810e1" z3="1.153029819430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857270175380e0" y3="1.131241643487e1" z3="1.465425783860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232338301277e1" y3="8.453285128803e0" z3="6.121173058135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111193444643e1" y3="9.192968052826e0" z3="-2.807976165042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108318697222e1" y3="1.064443000554e1" z3="-3.489178008676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228639484890e1" y3="1.134664923101e1" z3="3.445650723345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479633436443e1" y3="8.496948593849e0" z3="1.171208210666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355945876880e1" y3="9.124195019495e0" z3="-2.391962947575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353954782675e1" y3="1.068825884254e1" z3="-2.990547279884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477608812606e1" y3="1.138170539653e1" z3="-2.439802268794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545296364e1" y3="8.561140653114e0" z3="1.980861852217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598733105465e1" y3="9.239770805269e0" z3="9.484714093823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599032320869e1" y3="1.066797840471e1" z3="1.341515943317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722718660761e1" y3="1.134220359413e1" z3="1.145184212910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966392464228e1" y3="8.514262633927e0" z3="3.856629124064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842841571867e1" y3="9.233607839798e0" z3="3.061349343664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842958735240e1" y3="1.065917003529e1" z3="2.927959826333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967445199899e1" y3="1.136631410844e1" z3="2.863852819777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.997570000350e-3" y3="1.275955649711e1" z3="-3.656228009981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204159254045e0" y3="1.350260119861e1" z3="1.218820095781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224912042817e0" y3="1.491048182188e1" z3="5.090275092597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.737612397803e-2" y3="1.564526138957e1" z3="-3.248688729203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493081744963e0" y3="1.275328334468e1" z3="4.610809753260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258295001923e0" y3="1.345022117750e1" z3="-3.035069406189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279419175587e0" y3="1.492876810533e1" z3="-3.587899455852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488839090512e0" y3="1.562834300369e1" z3="8.576258188265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910887545375e0" y3="1.274882578999e1" z3="2.885502810034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688986318952e0" y3="1.346436750501e1" z3="2.115668916861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681094796679e0" y3="1.490268588161e1" z3="2.481961554358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912258551083e0" y3="1.560117904864e1" z3="3.553592998586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372303075830e0" y3="1.273738577149e1" z3="3.277903006228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147092362045e0" y3="1.345305569442e1" z3="3.737523700384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151447576838e0" y3="1.487296429637e1" z3="3.708743081728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379658498706e0" y3="1.554890534638e1" z3="2.589558906430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848444777066e0" y3="1.272278610684e1" z3="2.345950097907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600924917023e0" y3="1.344126791148e1" z3="2.932085647646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583456874775e0" y3="1.484578585867e1" z3="2.189121262378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806695560573e0" y3="1.557266170061e1" z3="-1.511234567272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229656208170e1" y3="1.273802894604e1" z3="2.548849466246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106706139053e1" y3="1.341345700946e1" z3="2.338266083719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109331720810e1" y3="1.483040741306e1" z3="-9.174441635060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233401134664e1" y3="1.556583573906e1" z3="5.610954024606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473134518241e1" y3="1.277870397170e1" z3="1.622534218250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352904373082e1" y3="1.346726726041e1" z3="2.690140443275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352314522783e1" y3="1.490349930678e1" z3="2.406723015681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477147843282e1" y3="1.563593249702e1" z3="3.094824129736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725591692940e1" y3="1.278502836973e1" z3="-8.120630020807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596661942889e1" y3="1.353281356713e1" z3="-2.404601888073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599680687372e1" y3="1.494715197563e1" z3="3.285991083099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721989865109e1" y3="1.562814895625e1" z3="3.944809778460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968532403932e1" y3="1.279115342806e1" z3="2.509322500544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847974591982e1" y3="1.351104924811e1" z3="2.298190501725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846357671199e1" y3="1.490742241489e1" z3="3.227322850014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969295294838e1" y3="1.561715071163e1" z3="2.686532665760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.145232086012e-4" y3="1.710792300580e1" z3="-9.696239094096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231387917998e0" y3="1.777480929330e1" z3="3.075434950812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217893854124e0" y3="1.918698665777e1" z3="3.249338656875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.016317953758e-2" y3="1.988018702725e1" z3="2.347436919499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473159786089e0" y3="1.703018905043e1" z3="2.426908736040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267806433474e0" y3="1.777647466079e1" z3="1.740193427642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263913926721e0" y3="1.916000877836e1" z3="2.636532495702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505132224326e0" y3="1.987207849956e1" z3="2.660384951369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902358995055e0" y3="1.700474842664e1" z3="3.320239288686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703424732088e0" y3="1.773273554942e1" z3="3.690730407239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717861882064e0" y3="1.916177583824e1" z3="3.155760267704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945807503473e0" y3="1.987958992448e1" z3="2.059679897327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398054542859e0" y3="1.697670271027e1" z3="-7.717241507811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120848690119e0" y3="1.772905077749e1" z3="-1.417407468342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161494688741e0" y3="1.917638017730e1" z3="1.655255419606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382734445060e0" y3="1.985170021263e1" z3="9.262283245509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848568928889e0" y3="1.703077660332e1" z3="2.974453296117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641737629651e0" y3="1.773207821977e1" z3="8.200398742959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629508922051e0" y3="1.912995589265e1" z3="9.618051250351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859545975726e0" y3="1.983358957576e1" z3="1.308192634175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230241583486e1" y3="1.698533100409e1" z3="-2.677692056572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105957709541e1" y3="1.771870689680e1" z3="-2.532911945401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108099515166e1" y3="1.912081090165e1" z3="9.391937543145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231245891062e1" y3="1.984794886591e1" z3="1.231227232806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479249772242e1" y3="1.703204649835e1" z3="2.249698376351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358650903594e1" y3="1.774161020878e1" z3="-1.817441970794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354351047791e1" y3="1.917980334706e1" z3="4.449646276108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475449137817e1" y3="1.987794710219e1" z3="3.497147072138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722477056893e1" y3="1.704663346739e1" z3="4.413617046928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599860981002e1" y3="1.774944025546e1" z3="3.206329814439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600339704122e1" y3="1.916352598528e1" z3="1.192918439815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721452832078e1" y3="1.984193483508e1" z3="6.336179394357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968653103805e1" y3="1.705457869014e1" z3="3.638134028109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845276347958e1" y3="1.776204167172e1" z3="4.327327581751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844390319471e1" y3="1.917133038509e1" z3="2.851227553058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967115307285e1" y3="1.989334768731e1" z3="2.258618410182e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.284022882131e-1" y3="1.654264837916e1" z3="-1.455270510759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673822289390e0" y3="1.729533056315e1" z3="-1.297775052275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303344606425e1" y3="1.734229693593e1" z3="-1.477185884588e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385825165610e0" y3="1.415493703717e1" z3="-1.582729304246e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042392929154e1" y3="1.511458390235e1" z3="-1.383568002880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661163222464e1" y3="1.324530348365e1" z3="-1.305097300371e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147191142940e0" y3="9.750125375285e0" z3="-1.350614326178e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905999559058e0" y3="8.851628330988e0" z3="-1.582974994125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353158528177e1" y3="9.868641303000e0" z3="-1.477591317803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.100900661721e0" y3="8.717601779545e0" z3="-1.545407233750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522244146e1" y3="8.699824989364e0" z3="-1.468366921396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788292862268e1" y3="6.782426918207e0" z3="-1.282152149357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769494279191e0" y3="2.630039150129e0" z3="-1.576240609570e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.533347463012e0" y3="2.632730332410e0" z3="-1.530936992846e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393584545129e1" y3="2.621167026959e0" z3="-1.360352569090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284053001760e0" y3="1.476111680660e0" z3="-1.444065746795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767023896279e0" y3="1.527986945199e0" z3="-1.394276952309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657046212553e1" y3="2.472375324981e-1" z3="-1.616687907448e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0108,-.0115,.0256;-1.1907,.697,-.1055;-1.1535,2.1441,-.359;.0341,2.8929,.0434;2.517,-.0012,.0618;1.2704,.6823,-.2358;1.2783,2.196,-.1668;2.5182,2.8713,.1419;4.9526,.0185,.0312;3.7118,.7228,-.0243;3.6897,2.1466,-.031;4.9096,2.8945,-.2363;7.3794,-.0148,-.0472;6.183,.6896,-.1262;6.2157,2.1415,-.3611;7.4025,2.8737,.0432;9.881,-.0169,.1115;8.6506,.6868,-.2245;8.6616,2.1883,-.0762;9.8656,2.8535,.3823;12.3025,-.0112,.2288;11.0657,.7009,.2338;11.0659,2.1391,.3679;12.2761,2.8624,.3981;14.718,.0169,-.0435;13.516,.6941,.1122;13.4688,2.1501,-.0552;14.7399,2.9047,-.1485;17.241,-.0281,-.3581;15.9342,.7395,-.4134;15.9915,2.1701,-.1606;17.1918,2.8382,-.0897;19.6928,.0265,-.0085;18.4657,.7406,-.1643;18.4246,2.1176,-.1727;19.6597,2.8817,-.3039;.0153,4.2435,.3269;-1.2349,4.9554,.3523;-1.2304,6.3818,.5208;-.0014,7.0923,.5693;2.4971,4.2728,.37;1.2558,4.9755,.4721;1.2439,6.3744,.5508;2.477,7.1098,.4226;4.9363,4.286,.1809;3.7225,4.9768,.3818;3.7315,6.4004,.3508;4.926,7.0693,.0911;7.3884,4.2387,.2573;6.1522,4.9611,.2349;6.1641,6.3814,.1726;7.39,7.0495,.0876;9.8451,4.2552,.5533;8.6133,4.9549,.4442;8.609,6.3609,.3201;9.8496,7.0524,.2889;12.2969,4.2572,.5353;11.0732,4.9702,.6305;11.0569,6.392,.5061;12.3046,7.1187,.4198;14.7543,4.3073,.2441;13.5446,4.9858,.4624;13.5424,6.3993,.4977;14.7721,7.0994,.3767;17.2194,4.2701,.0511;15.9856,4.9894,.1909;15.9766,6.3894,.2531;17.1868,7.1299,-.0517;19.6781,4.274,.1288;18.4361,4.9392,.1393;18.4845,6.3858,-.0129;19.6885,7.1071,.3652;-.0257,8.4913,.4154;-1.2242,9.2234,.3836;-1.2262,10.657,.2556;-.0206,11.3787,.0501;2.4551,8.4739,.2168;1.2008,9.1654,.0229;1.218,10.6378,-.2086;2.4887,11.3573,-.0195;4.8977,8.4566,-.3612;3.6303,9.2027,-.2456;3.6851,10.6541,-.0313;4.9136,11.3365,.1105;7.4164,8.4719,-.2408;6.1565,9.2325,-.4083;6.1517,10.6474,-.0144;7.3613,11.3167,.1598;9.8384,8.4519,-.1399;8.6209,9.2213,.0423;8.6125,10.5937,.1153;9.8573,11.3124,.1465;12.3234,8.4533,.0612;11.1119,9.193,-.2808;11.0832,10.6444,-.0349;12.2864,11.3466,.0345;14.7963,8.4969,.1171;13.5595,9.1242,-.2392;13.5395,10.6883,-.2991;14.7761,11.3817,-.0244;17.2155,8.5611,.1981;15.9873,9.2398,.0948;15.9903,10.668,.0134;17.2272,11.3422,.1145;19.6639,8.5143,.3857;18.4284,9.2336,.3061;18.4296,10.6592,.2928;19.6745,11.3663,.2864;-.007,12.7596,-.0366;-1.2042,13.5026,.1219;-1.2249,14.9105,.0509;-.0174,15.6453,-.3249;2.4931,12.7533,.0461;1.2583,13.4502,-.3035;1.2794,14.9288,-.3588;2.4888,15.6283,.0858;4.9109,12.7488,.2886;3.689,13.4644,.2116;3.6811,14.9027,.2482;4.9123,15.6012,.3554;7.3723,12.7374,.3278;6.1471,13.4531,.3738;6.1514,14.873,.3709;7.3797,15.5489,.259;9.8484,12.7228,.2346;8.6009,13.4413,.2932;8.5835,14.8458,.2189;9.8067,15.5727,-.1511;12.2966,12.738,.2549;11.0671,13.4135,.2338;11.0933,14.8304,-.0917;12.334,15.5658,.0561;14.7313,12.7787,.1623;13.529,13.4673,.269;13.5231,14.9035,.2407;14.7715,15.6359,.3095;17.2559,12.785,-.0812;15.9666,13.5328,-.024;15.9968,14.9472,.3286;17.2199,15.6281,.3945;19.6853,12.7912,.2509;18.4797,13.511,.2298;18.4636,14.9074,.3227;19.693,15.6172,.2687;.0002,17.1079,-.097;-1.2314,17.7748,.3075;-1.2179,19.187,.3249;.0202,19.8802,.2347;2.4732,17.0302,.2427;1.2678,17.7765,.174;1.2639,19.16,.2637;2.5051,19.8721,.266;4.9024,17.0047,.332;3.7034,17.7327,.3691;3.7179,19.1618,.3156;4.9458,19.8796,.206;7.3981,16.9767,-.0772;6.1208,17.7291,-.0014;6.1615,19.1764,.1655;7.3827,19.8517,.0926;9.8486,17.0308,.0297;8.6417,17.7321,.082;8.6295,19.13,.0962;9.8595,19.8336,.1308;12.3024,16.9853,-.2678;11.0596,17.7187,-.0253;11.081,19.1208,.0939;12.3125,19.8479,.1231;14.7925,17.032,.225;13.5865,17.7416,-.1817;13.5435,19.1798,.0445;14.7545,19.8779,.035;17.2248,17.0466,.4414;15.9986,17.7494,.3206;16.0034,19.1635,.1193;17.2145,19.8419,.0634;19.6865,17.0546,.3638;18.4528,17.762,.4327;18.4439,19.1713,.2851;19.6712,19.8933,.2259;-.1284,16.5426,-1.4553;6.6738,17.2953,-1.2978;13.0334,17.3423,-1.4772;1.3858,14.1549,-1.5827;10.4239,15.1146,-1.3836;16.6116,13.2453,-1.3051;1.1472,9.7501,-1.3506;6.906,8.8516,-1.583;13.5316,9.8686,-1.4776;4.1009,8.7176,-1.5454;10.4352,8.6998,-1.4684;17.8829,6.7824,-1.2822;-1.7695,2.63,-1.5762;5.5333,2.6327,-1.5309;13.9358,2.6212,-1.3604;1.2841,1.4761,-1.4441;8.767,1.528,-1.3943;16.5705,.2472,-1.6167;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="164">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.082796142432e-2" y3="-1.146147449975e-2" z3="2.555304475010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190724072554e0" y3="6.970306666383e-1" z3="-1.055151363859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153531774577e0" y3="2.144098987170e0" z3="-3.589782818995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.408821238976e-2" y3="2.892874172876e0" z3="4.338533769295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517027124474e0" y3="-1.225407216698e-3" z3="6.182030047878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270413353921e0" y3="6.822706599923e-1" z3="-2.358030340157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278252091575e0" y3="2.196008216654e0" z3="-1.667727638827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518181528997e0" y3="2.871334729052e0" z3="1.419210682569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952648648282e0" y3="1.849033502580e-2" z3="3.122542647263e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711795212882e0" y3="7.227766403156e-1" z3="-2.429815965274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689686833870e0" y3="2.146642133667e0" z3="-3.096911687618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909595254108e0" y3="2.894497966497e0" z3="-2.362855021342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379415418273e0" y3="-1.478242432417e-2" z3="-4.720426751727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183012933049e0" y3="6.896250849161e-1" z3="-1.262054252204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.215702892660e0" y3="2.141492904437e0" z3="-3.610928927379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402531928618e0" y3="2.873660152005e0" z3="4.317207363295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880968515604e0" y3="-1.693248781731e-2" z3="1.115383419304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650571758833e0" y3="6.867766060188e-1" z3="-2.244560395254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661615359953e0" y3="2.188263497789e0" z3="-7.618688993034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865647163199e0" y3="2.853525782226e0" z3="3.823354567252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252291299e1" y3="-1.115380309605e-2" z3="2.288411986380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106573311485e1" y3="7.009004927171e-1" z3="2.337686462831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106593415065e1" y3="2.139106398809e0" z3="3.679221950504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227605002497e1" y3="2.862436416949e0" z3="3.981386599996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471796786513e1" y3="1.688634924188e-2" z3="-4.351981298909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351604334788e1" y3="6.940745668996e-1" z3="1.121599022454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346877316220e1" y3="2.150064148815e0" z3="-5.523695396172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473987631344e1" y3="2.904705289413e0" z3="-1.485134833208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724101661271e1" y3="-2.812161302515e-2" z3="-3.581214571220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593422017351e1" y3="7.395383179924e-1" z3="-4.134337766517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599147847216e1" y3="2.170080726750e0" z3="-1.605831604218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719184567573e1" y3="2.838212692599e0" z3="-8.966750957618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969283015040e1" y3="2.646267177789e-2" z3="-8.528063553248e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846566198571e1" y3="7.405677667676e-1" z3="-1.643219149800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842464227896e1" y3="2.117600948191e0" z3="-1.727227464766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965971537566e1" y3="2.881662604885e0" z3="-3.038635818792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.531752491659e-2" y3="4.243487194139e0" z3="3.269437850237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234876389591e0" y3="4.955352704070e0" z3="3.523462584271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230416410477e0" y3="6.381751720428e0" z3="5.208291086568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.437086645535e-3" y3="7.092288773511e0" z3="5.692898096391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497143401285e0" y3="4.272807524192e0" z3="3.700027910650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255765341323e0" y3="4.975453882841e0" z3="4.721128913173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243860374744e0" y3="6.374385566153e0" z3="5.507973881279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477026930903e0" y3="7.109845819400e0" z3="4.225880790674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936332352949e0" y3="4.286031825862e0" z3="1.808677748719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722525949701e0" y3="4.976834496856e0" z3="3.817680550750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731458922147e0" y3="6.400381743780e0" z3="3.508049298569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.925979842410e0" y3="7.069257957431e0" z3="9.110844546488e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388385976333e0" y3="4.238665095634e0" z3="2.572942281017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152194931159e0" y3="4.961062364345e0" z3="2.349172887187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164149502652e0" y3="6.381362673376e0" z3="1.725595398143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389977398059e0" y3="7.049542475047e0" z3="8.760841668683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845111712086e0" y3="4.255213744247e0" z3="5.533335046500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613349253640e0" y3="4.954885020812e0" z3="4.441786185548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608959788545e0" y3="6.360858210587e0" z3="3.200778816468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849576392108e0" y3="7.052366555133e0" z3="2.889454750013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229692240316e1" y3="4.257177738425e0" z3="5.353484524073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107317361571e1" y3="4.970248989540e0" z3="6.304781180949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105693529815e1" y3="6.392030735454e0" z3="5.061229174879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230456078218e1" y3="7.118697270161e0" z3="4.197779326005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475426689440e1" y3="4.307273763759e0" z3="2.440773380079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354457044936e1" y3="4.985772010400e0" z3="4.624148662172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354238508189e1" y3="6.399262571969e0" z3="4.976624932553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477208791205e1" y3="7.099366018566e0" z3="3.766555209125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721944643380e1" y3="4.270059991719e0" z3="5.112555780055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598564783340e1" y3="4.989362837443e0" z3="1.909194141856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597664059641e1" y3="6.389413447697e0" z3="2.531081903068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718684488575e1" y3="7.129925553377e0" z3="-5.172594175454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967811322659e1" y3="4.274007259289e0" z3="1.287997049870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843605035076e1" y3="4.939190988441e0" z3="1.392703390151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848450900162e1" y3="6.385817877839e0" z3="-1.290188849878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968853047100e1" y3="7.107061297178e0" z3="3.652254422292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.568905535979e-2" y3="8.491315206029e0" z3="4.153834935932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224183801981e0" y3="9.223376671232e0" z3="3.835599089264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226171467969e0" y3="1.065702760924e1" z3="2.556125907269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.062451669818e-2" y3="1.137867991516e1" z3="5.010429350143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455091380365e0" y3="8.473855101718e0" z3="2.168351531254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200809480502e0" y3="9.165437519164e0" z3="2.285531127323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217968843465e0" y3="1.063776961948e1" z3="-2.085580404254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488700675196e0" y3="1.135732749466e1" z3="-1.947780765559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897714794923e0" y3="8.456589698112e0" z3="-3.612073690311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630348889883e0" y3="9.202745881234e0" z3="-2.455760835064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685134768752e0" y3="1.065410001929e1" z3="-3.130296682247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913626081486e0" y3="1.133645329455e1" z3="1.104747075272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416378511054e0" y3="8.471856784716e0" z3="-2.407622669445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156547563670e0" y3="9.232477210405e0" z3="-4.083169222246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151682978904e0" y3="1.064737709750e1" z3="-1.442607169315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361316252388e0" y3="1.131667954078e1" z3="1.598121902787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838414185427e0" y3="8.451945728151e0" z3="-1.398515883795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620939362741e0" y3="9.221292924693e0" z3="4.233908717905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612484751696e0" y3="1.059369664810e1" z3="1.153029819430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857270175380e0" y3="1.131241643487e1" z3="1.465425783860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232338301277e1" y3="8.453285128803e0" z3="6.121173058135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111193444643e1" y3="9.192968052826e0" z3="-2.807976165042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108318697222e1" y3="1.064443000554e1" z3="-3.489178008676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228639484890e1" y3="1.134664923101e1" z3="3.445650723345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479633436443e1" y3="8.496948593849e0" z3="1.171208210666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355945876880e1" y3="9.124195019495e0" z3="-2.391962947575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353954782675e1" y3="1.068825884254e1" z3="-2.990547279884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477608812606e1" y3="1.138170539653e1" z3="-2.439802268794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545296364e1" y3="8.561140653114e0" z3="1.980861852217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598733105465e1" y3="9.239770805269e0" z3="9.484714093823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599032320869e1" y3="1.066797840471e1" z3="1.341515943317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722718660761e1" y3="1.134220359413e1" z3="1.145184212910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966392464228e1" y3="8.514262633927e0" z3="3.856629124064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842841571867e1" y3="9.233607839798e0" z3="3.061349343664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842958735240e1" y3="1.065917003529e1" z3="2.927959826333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967445199899e1" y3="1.136631410844e1" z3="2.863852819777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.997570000350e-3" y3="1.275955649711e1" z3="-3.656228009981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204159254045e0" y3="1.350260119861e1" z3="1.218820095781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224912042817e0" y3="1.491048182188e1" z3="5.090275092597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.737612397803e-2" y3="1.564526138957e1" z3="-3.248688729203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493081744963e0" y3="1.275328334468e1" z3="4.610809753260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.258295001923e0" y3="1.345022117750e1" z3="-3.035069406189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.279419175587e0" y3="1.492876810533e1" z3="-3.587899455852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488839090512e0" y3="1.562834300369e1" z3="8.576258188265e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910887545375e0" y3="1.274882578999e1" z3="2.885502810034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688986318952e0" y3="1.346436750501e1" z3="2.115668916861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681094796679e0" y3="1.490268588161e1" z3="2.481961554358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912258551083e0" y3="1.560117904864e1" z3="3.553592998586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372303075830e0" y3="1.273738577149e1" z3="3.277903006228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147092362045e0" y3="1.345305569442e1" z3="3.737523700384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151447576838e0" y3="1.487296429637e1" z3="3.708743081728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379658498706e0" y3="1.554890534638e1" z3="2.589558906430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848444777066e0" y3="1.272278610684e1" z3="2.345950097907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600924917023e0" y3="1.344126791148e1" z3="2.932085647646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583456874775e0" y3="1.484578585867e1" z3="2.189121262378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806695560573e0" y3="1.557266170061e1" z3="-1.511234567272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229656208170e1" y3="1.273802894604e1" z3="2.548849466246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106706139053e1" y3="1.341345700946e1" z3="2.338266083719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109331720810e1" y3="1.483040741306e1" z3="-9.174441635060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233401134664e1" y3="1.556583573906e1" z3="5.610954024606e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473134518241e1" y3="1.277870397170e1" z3="1.622534218250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352904373082e1" y3="1.346726726041e1" z3="2.690140443275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352314522783e1" y3="1.490349930678e1" z3="2.406723015681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477147843282e1" y3="1.563593249702e1" z3="3.094824129736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725591692940e1" y3="1.278502836973e1" z3="-8.120630020807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596661942889e1" y3="1.353281356713e1" z3="-2.404601888073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599680687372e1" y3="1.494715197563e1" z3="3.285991083099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721989865109e1" y3="1.562814895625e1" z3="3.944809778460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968532403932e1" y3="1.279115342806e1" z3="2.509322500544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847974591982e1" y3="1.351104924811e1" z3="2.298190501725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846357671199e1" y3="1.490742241489e1" z3="3.227322850014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969295294838e1" y3="1.561715071163e1" z3="2.686532665760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.145232086012e-4" y3="1.710792300580e1" z3="-9.696239094096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231387917998e0" y3="1.777480929330e1" z3="3.075434950812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217893854124e0" y3="1.918698665777e1" z3="3.249338656875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.016317953758e-2" y3="1.988018702725e1" z3="2.347436919499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473159786089e0" y3="1.703018905043e1" z3="2.426908736040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267806433474e0" y3="1.777647466079e1" z3="1.740193427642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263913926721e0" y3="1.916000877836e1" z3="2.636532495702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505132224326e0" y3="1.987207849956e1" z3="2.660384951369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902358995055e0" y3="1.700474842664e1" z3="3.320239288686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703424732088e0" y3="1.773273554942e1" z3="3.690730407239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717861882064e0" y3="1.916177583824e1" z3="3.155760267704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945807503473e0" y3="1.987958992448e1" z3="2.059679897327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398054542859e0" y3="1.697670271027e1" z3="-7.717241507811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120848690119e0" y3="1.772905077749e1" z3="-1.417407468342e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161494688741e0" y3="1.917638017730e1" z3="1.655255419606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382734445060e0" y3="1.985170021263e1" z3="9.262283245509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848568928889e0" y3="1.703077660332e1" z3="2.974453296117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.641737629651e0" y3="1.773207821977e1" z3="8.200398742959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629508922051e0" y3="1.912995589265e1" z3="9.618051250351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859545975726e0" y3="1.983358957576e1" z3="1.308192634175e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230241583486e1" y3="1.698533100409e1" z3="-2.677692056572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105957709541e1" y3="1.771870689680e1" z3="-2.532911945401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108099515166e1" y3="1.912081090165e1" z3="9.391937543145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231245891062e1" y3="1.984794886591e1" z3="1.231227232806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479249772242e1" y3="1.703204649835e1" z3="2.249698376351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358650903594e1" y3="1.774161020878e1" z3="-1.817441970794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354351047791e1" y3="1.917980334706e1" z3="4.449646276108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475449137817e1" y3="1.987794710219e1" z3="3.497147072138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722477056893e1" y3="1.704663346739e1" z3="4.413617046928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599860981002e1" y3="1.774944025546e1" z3="3.206329814439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600339704122e1" y3="1.916352598528e1" z3="1.192918439815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721452832078e1" y3="1.984193483508e1" z3="6.336179394357e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968653103805e1" y3="1.705457869014e1" z3="3.638134028109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845276347958e1" y3="1.776204167172e1" z3="4.327327581751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844390319471e1" y3="1.917133038509e1" z3="2.851227553058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967115307285e1" y3="1.989334768731e1" z3="2.258618410182e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.284022882131e-1" y3="1.654264837916e1" z3="-1.455270510759e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673822289390e0" y3="1.729533056315e1" z3="-1.297775052275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303344606425e1" y3="1.734229693593e1" z3="-1.477185884588e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.385825165610e0" y3="1.415493703717e1" z3="-1.582729304246e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042392929154e1" y3="1.511458390235e1" z3="-1.383568002880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661163222464e1" y3="1.324530348365e1" z3="-1.305097300371e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147191142940e0" y3="9.750125375285e0" z3="-1.350614326178e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905999559058e0" y3="8.851628330988e0" z3="-1.582974994125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353158528177e1" y3="9.868641303000e0" z3="-1.477591317803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.100900661721e0" y3="8.717601779545e0" z3="-1.545407233750e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522244146e1" y3="8.699824989364e0" z3="-1.468366921396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788292862268e1" y3="6.782426918207e0" z3="-1.282152149357e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.769494279191e0" y3="2.630039150129e0" z3="-1.576240609570e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.533347463012e0" y3="2.632730332410e0" z3="-1.530936992846e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393584545129e1" y3="2.621167026959e0" z3="-1.360352569090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284053001760e0" y3="1.476111680660e0" z3="-1.444065746795e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767023896279e0" y3="1.527986945199e0" z3="-1.394276952309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657046212553e1" y3="2.472375324981e-1" z3="-1.616687907448e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0108,-.0115,.0256;-1.1907,.697,-.1055;-1.1535,2.1441,-.359;.0341,2.8929,.0434;2.517,-.0012,.0618;1.2704,.6823,-.2358;1.2783,2.196,-.1668;2.5182,2.8713,.1419;4.9526,.0185,.0312;3.7118,.7228,-.0243;3.6897,2.1466,-.031;4.9096,2.8945,-.2363;7.3794,-.0148,-.0472;6.183,.6896,-.1262;6.2157,2.1415,-.3611;7.4025,2.8737,.0432;9.881,-.0169,.1115;8.6506,.6868,-.2245;8.6616,2.1883,-.0762;9.8656,2.8535,.3823;12.3025,-.0112,.2288;11.0657,.7009,.2338;11.0659,2.1391,.3679;12.2761,2.8624,.3981;14.718,.0169,-.0435;13.516,.6941,.1122;13.4688,2.1501,-.0552;14.7399,2.9047,-.1485;17.241,-.0281,-.3581;15.9342,.7395,-.4134;15.9915,2.1701,-.1606;17.1918,2.8382,-.0897;19.6928,.0265,-.0085;18.4657,.7406,-.1643;18.4246,2.1176,-.1727;19.6597,2.8817,-.3039;.0153,4.2435,.3269;-1.2349,4.9554,.3523;-1.2304,6.3818,.5208;-.0014,7.0923,.5693;2.4971,4.2728,.37;1.2558,4.9755,.4721;1.2439,6.3744,.5508;2.477,7.1098,.4226;4.9363,4.286,.1809;3.7225,4.9768,.3818;3.7315,6.4004,.3508;4.926,7.0693,.0911;7.3884,4.2387,.2573;6.1522,4.9611,.2349;6.1641,6.3814,.1726;7.39,7.0495,.0876;9.8451,4.2552,.5533;8.6133,4.9549,.4442;8.609,6.3609,.3201;9.8496,7.0524,.2889;12.2969,4.2572,.5353;11.0732,4.9702,.6305;11.0569,6.392,.5061;12.3046,7.1187,.4198;14.7543,4.3073,.2441;13.5446,4.9858,.4624;13.5424,6.3993,.4977;14.7721,7.0994,.3767;17.2194,4.2701,.0511;15.9856,4.9894,.1909;15.9766,6.3894,.2531;17.1868,7.1299,-.0517;19.6781,4.274,.1288;18.4361,4.9392,.1393;18.4845,6.3858,-.0129;19.6885,7.1071,.3652;-.0257,8.4913,.4154;-1.2242,9.2234,.3836;-1.2262,10.657,.2556;-.0206,11.3787,.0501;2.4551,8.4739,.2168;1.2008,9.1654,.0229;1.218,10.6378,-.2086;2.4887,11.3573,-.0195;4.8977,8.4566,-.3612;3.6303,9.2027,-.2456;3.6851,10.6541,-.0313;4.9136,11.3365,.1105;7.4164,8.4719,-.2408;6.1565,9.2325,-.4083;6.1517,10.6474,-.0144;7.3613,11.3167,.1598;9.8384,8.4519,-.1399;8.6209,9.2213,.0423;8.6125,10.5937,.1153;9.8573,11.3124,.1465;12.3234,8.4533,.0612;11.1119,9.193,-.2808;11.0832,10.6444,-.0349;12.2864,11.3466,.0345;14.7963,8.4969,.1171;13.5595,9.1242,-.2392;13.5395,10.6883,-.2991;14.7761,11.3817,-.0244;17.2155,8.5611,.1981;15.9873,9.2398,.0948;15.9903,10.668,.0134;17.2272,11.3422,.1145;19.6639,8.5143,.3857;18.4284,9.2336,.3061;18.4296,10.6592,.2928;19.6745,11.3663,.2864;-.007,12.7596,-.0366;-1.2042,13.5026,.1219;-1.2249,14.9105,.0509;-.0174,15.6453,-.3249;2.4931,12.7533,.0461;1.2583,13.4502,-.3035;1.2794,14.9288,-.3588;2.4888,15.6283,.0858;4.9109,12.7488,.2886;3.689,13.4644,.2116;3.6811,14.9027,.2482;4.9123,15.6012,.3554;7.3723,12.7374,.3278;6.1471,13.4531,.3738;6.1514,14.873,.3709;7.3797,15.5489,.259;9.8484,12.7228,.2346;8.6009,13.4413,.2932;8.5835,14.8458,.2189;9.8067,15.5727,-.1511;12.2966,12.738,.2549;11.0671,13.4135,.2338;11.0933,14.8304,-.0917;12.334,15.5658,.0561;14.7313,12.7787,.1623;13.529,13.4673,.269;13.5231,14.9035,.2407;14.7715,15.6359,.3095;17.2559,12.785,-.0812;15.9666,13.5328,-.024;15.9968,14.9472,.3286;17.2199,15.6281,.3945;19.6853,12.7912,.2509;18.4797,13.511,.2298;18.4636,14.9074,.3227;19.693,15.6172,.2687;.0002,17.1079,-.097;-1.2314,17.7748,.3075;-1.2179,19.187,.3249;.0202,19.8802,.2347;2.4732,17.0302,.2427;1.2678,17.7765,.174;1.2639,19.16,.2637;2.5051,19.8721,.266;4.9024,17.0047,.332;3.7034,17.7327,.3691;3.7179,19.1618,.3156;4.9458,19.8796,.206;7.3981,16.9767,-.0772;6.1208,17.7291,-.0014;6.1615,19.1764,.1655;7.3827,19.8517,.0926;9.8486,17.0308,.0297;8.6417,17.7321,.082;8.6295,19.13,.0962;9.8595,19.8336,.1308;12.3024,16.9853,-.2678;11.0596,17.7187,-.0253;11.081,19.1208,.0939;12.3125,19.8479,.1231;14.7925,17.032,.225;13.5865,17.7416,-.1817;13.5435,19.1798,.0445;14.7545,19.8779,.035;17.2248,17.0466,.4414;15.9986,17.7494,.3206;16.0034,19.1635,.1193;17.2145,19.8419,.0634;19.6865,17.0546,.3638;18.4528,17.762,.4327;18.4439,19.1713,.2851;19.6712,19.8933,.2259;-.1284,16.5426,-1.4553;6.6738,17.2953,-1.2978;13.0334,17.3423,-1.4772;1.3858,14.1549,-1.5827;10.4239,15.1146,-1.3836;16.6116,13.2453,-1.3051;1.1472,9.7501,-1.3506;6.906,8.8516,-1.583;13.5316,9.8686,-1.4776;4.1009,8.7176,-1.5454;10.4352,8.6998,-1.4684;17.8829,6.7824,-1.2822;-1.7695,2.63,-1.5762;5.5333,2.6327,-1.5309;13.9358,2.6212,-1.3604;1.2841,1.4761,-1.4441;8.767,1.528,-1.3943;16.5705,.2472,-1.6167;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6276272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4871339</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0375557</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7121167</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5906128</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0052005</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6188664</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5392807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0258753</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6183247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5949288</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268293</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6175710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6082012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285116</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6173010</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6115795</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291370</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6172679</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6134339</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290310</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6172534</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6147833</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6172536</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6159509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290200</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6172713</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6164453</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290225</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.616676</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.050762658561e-2 1.786658485838e-2 -8.126436672530e-3 1.543762094530e-2 -1.260528297458e-2 -3.730081052518e-3 1.531916728581e-2 -2.955864068245e-2 -4.123019772794e-3 -1.101754759994e-2 -9.363771395045e-3 -1.181235060385e-3 3.221209165332e-3 -5.546391627916e-3 -1.372141193410e-2 -1.270665960511e-2 -3.964531821678e-3 -2.686460685952e-3 -9.568056027532e-3 6.649890379254e-4 -6.595129052182e-3 1.869454495302e-2 9.795865395479e-3 -7.439908592184e-3 -1.190302962915e-3 1.979320767442e-2 -2.126545628226e-2 -1.461250831639e-2 2.012754216216e-2 3.500032091967e-3 -2.851832529090e-2 -1.528354003678e-2 5.441189857974e-3 6.055633259294e-3 -1.363246530907e-2 2.689240880369e-2 -1.507700231234e-2 1.030321951545e-2 -1.111560868031e-2 6.290948063256e-3 -5.657847558915e-4 -2.126988022905e-2 1.742780600314e-2 1.993657047357e-2 1.875824809117e-2 -8.559645922680e-5 -6.576494724155e-3 -7.633044025690e-3 3.935424446925e-2 1.948605382753e-2 
1.949362557287e-2 -2.567168812606e-2 -3.419780626950e-2 2.837227093284e-2 -1.094321467947e-2 5.952015296732e-3 3.501660045965e-4 -5.270217755625e-3 8.793421991627e-3 8.463207890651e-3 -4.644646710824e-3 3.479771701921e-2 3.125235655767e-3 1.378741709309e-2 -1.036995024627e-2 -8.322022653524e-3 -4.806841193832e-3 -3.522337799251e-3 -1.705647927715e-3 -1.117992210399e-2 8.917685863381e-3 -4.682422054368e-3 -2.963000599418e-3 7.610066558389e-3 -5.601162545026e-3 -1.556389659915e-2 6.317423224303e-3 -1.786848073285e-2 4.300608477654e-2 -5.821700804002e-3 -2.997379825158e-2 -3.533690413255e-3 -7.788702163707e-3 1.199376124922e-2 -1.472448309238e-2 -3.176296613397e-3 -4.631315006006e-3 1.885099931987e-2 -1.560569147413e-2 5.980558138339e-3 8.063669133298e-3 1.577763133327e-2 -2.007188507238e-2 -1.612413850692e-2 -1.963371415843e-2 -8.626286620586e-3 1.447326967021e-2 -2.913283580815e-3 5.982977866101e-3 1.026239833567e-2 -1.648210600547e-2 -1.317846606232e-3 9.963584622104e-3 3.658433661189e-2 -9.711156757068e-3 
-2.232311084022e-2 2.954480715744e-3 -6.868752753481e-3 -4.258166485128e-3 1.497433456882e-2 4.964026890248e-3 -9.567672761963e-3 7.921683393300e-3 -7.358536760780e-3 -3.657007896428e-2 7.656534257781e-3 -8.646490517557e-3 4.127012919180e-2 -9.330519571282e-3 1.504598868559e-2 1.820294139449e-3 1.933700913914e-3 -5.557868865872e-3 1.593996773955e-2 5.341480525050e-3 -3.213284457755e-2 -1.039467204116e-2 -1.285129754192e-2 -1.262785580689e-2 2.388829797530e-2 7.900885654938e-3 -1.192578108787e-2 -6.208836880670e-3 6.474970127858e-3 1.898969790920e-2 -6.277646483150e-3 7.116193446461e-4 -1.317486338121e-2 -8.815736190610e-3 4.290860132431e-3 -2.481662273019e-2 2.484724953670e-2 -1.142330764679e-2 -1.122619280652e-3 6.415426046853e-3 1.901333929806e-3 9.414441768932e-3 -7.899366611141e-3 -1.770236841203e-2 2.460362578507e-2 1.499201640467e-2 2.334801882273e-2 2.907426204141e-2 6.911877710731e-3 5.310310578673e-3 1.082058528991e-2 -1.179759891999e-2 3.855384305715e-3 -1.027620013202e-2 -9.744195772657e-4 
-1.356925508299e-2 -5.999157829486e-3 1.495425373801e-2 1.281902773898e-2 9.995443891797e-3 -5.697584310437e-3 -9.446434240747e-3 -8.878823015263e-3 -3.391815269508e-3 6.180033188820e-3 7.648283474280e-3 3.442579932076e-3 3.325115173368e-2 1.880076293466e-3 -1.629505879359e-2 -1.282444266034e-2 -2.956723798068e-3 -1.007365724313e-2 -2.017452856960e-3 7.859866316544e-3 -2.045477356303e-2 -6.351809471086e-3 -1.807077403628e-2 1.161316904959e-2 -2.046487468633e-3 1.425915175801e-4 4.506629472239e-3 -3.612809043131e-2 4.297081172874e-3 -1.579387003886e-2 1.691527865730e-2 -3.456201219169e-3 1.431370344144e-2 1.466730264189e-2 1.018586811873e-2 -2.582172448426e-2 8.008363419183e-3 -5.346551979382e-3 3.734340718160e-2 -3.375371512507e-2 -1.814869289642e-2 4.718728724959e-3 1.702530300575e-2 1.361642464186e-2 -3.236396382579e-3 -1.754206288995e-2 -9.313540388591e-3 2.960867480131e-3 -9.810552587821e-3 8.617081514140e-3 1.114890702423e-2 -1.226677225902e-2 9.174303302909e-3 7.362656397056e-3 1.074418112637e-2 
1.047917423783e-2 -1.543725975987e-2 1.407386020461e-2 -1.706160550073e-2 -4.038710320673e-3 -1.297641829167e-2 -8.484591431110e-3 -9.840340745439e-3 -1.377062002606e-2 1.802039630806e-2 -2.783163117447e-3 1.480120978472e-2 9.653139713049e-3 -2.314579562142e-2 1.897441971855e-2 7.035410287735e-3 1.445416541945e-2 7.843582003155e-4 -6.540124638850e-3 -8.753372214731e-3 -8.250115181924e-3 -2.282701371414e-3 1.288550337361e-2 1.972701210159e-2 2.183922922378e-3 1.695685067355e-3 7.651564717803e-3 1.069638061276e-2 1.209197865273e-2 7.118839283399e-3 -2.098284067675e-3 3.841377875315e-2 -4.194472052203e-2 -1.504562582977e-2 -1.762657960897e-2 3.696653952235e-2 -2.145772717728e-3 -1.202727152471e-2 1.031773211364e-2 -1.579681643361e-2 9.077824675153e-3 1.660380276647e-5 2.416011947446e-3 -1.795348168145e-3 -5.643386988783e-3 -1.496137403331e-3 1.066260757144e-3 -3.253651389710e-3 2.714641255244e-3 8.716590220321e-3 -1.502590564052e-2 -1.620513074619e-2 -7.560106666264e-3 6.699267994997e-3 -1.834780877743e-2 
-1.535494731185e-2 -8.473321146801e-3 -1.934145883604e-3 2.141017144543e-2 -7.498849798923e-3 -1.500314758682e-2 3.894161313258e-3 2.343045378887e-2 1.981820121610e-3 2.280055289614e-3 -2.910289502416e-2 -2.641891947499e-2 -2.554134827817e-2 -3.506864324651e-2 -3.901950728821e-3 2.238383564382e-2 -3.261280353487e-3 1.291051860883e-2 7.944638806799e-4 2.709679181903e-2 1.064379033442e-2 -1.080267396187e-2 4.874605674982e-3 -1.148279299702e-2 -5.522449881995e-3 -3.156221283827e-3 5.335885161525e-3 1.671800612876e-2 4.388408725369e-3 2.543616164382e-2 1.484808453531e-2 7.271778456594e-4 7.872060623508e-3 -1.226242697199e-2 8.421346913280e-3 1.569305273591e-2 1.707147896342e-2 -1.965377577373e-2 1.130389961780e-2 -2.430927568285e-2 2.509013631747e-2 1.461237607100e-2 -1.272207869511e-3 -3.676861372196e-3 8.712520469201e-3 -2.487627687419e-2 -8.572572130881e-3 1.274112177555e-2 2.946834314693e-2 -3.066824200055e-2 -4.619511002890e-3 -1.723848968033e-2 4.070790255414e-2 -6.392723696728e-3 2.077749092502e-3 
-4.192976949326e-2 4.625250942668e-3 2.322081761054e-2 -1.426256619598e-2 9.921397948943e-3 -2.727234962376e-2 -8.146502932160e-3 8.225100358136e-3 2.349619017012e-3 2.416552316211e-3 8.206639212786e-3 -9.846674563619e-3 2.334572792283e-3 1.423635474722e-2 3.497127936460e-3 1.740985874316e-2 2.117815012985e-2 -1.066509447573e-2 6.360382889274e-3 1.074039376322e-2 -4.240049243134e-3 3.180681298862e-3 -1.673455461791e-3 2.274992790294e-2 -1.897941541469e-2 -2.432142560164e-2 -3.684163631879e-3 8.789677355574e-3 -1.616866826110e-2 7.820903894099e-3 -4.501570156557e-3 -1.708818832353e-2 1.276679231599e-2 7.388740537285e-3 -1.535387183602e-2 1.055371029422e-2 7.621092615267e-3 -2.320901976892e-3 8.051909646212e-5 1.635919887027e-2 -1.856710190698e-2 -7.099397574018e-3 -6.366284975411e-3 5.655504116229e-3 -2.530718330644e-2 7.303632143261e-3 -1.497416669206e-2 -1.695509979845e-2 1.149475669210e-2 -2.835303539923e-3 -3.464319568531e-2 4.715056449609e-3 2.060780447283e-3 2.640021380372e-2 -2.881699092008e-2 
-2.043273536795e-2 6.412202773249e-3 1.590899274856e-2 -1.299631194039e-3 -2.719355696444e-2 1.501475221078e-2 7.634459710463e-4 4.235353073623e-3 -5.084063934249e-3 -1.144393698039e-2 -1.794714030883e-2 1.459321458905e-2 -8.865319415474e-3 2.321551532788e-2 2.018263237325e-3 3.685383464691e-3 -5.531770594042e-3 -4.088599494425e-3 -4.769197466340e-4 1.881262142908e-2 -2.037147533095e-3 -1.881257473949e-2 2.612344090505e-3 1.684359086416e-2 -2.504795689182e-2 -9.848259447299e-3 -2.519726582507e-2 4.994694657139e-3 1.469997176124e-2 -1.471474517593e-2 1.789223654257e-3 -4.944310416855e-3 1.058917909809e-2 5.273632227266e-3 1.418011522629e-2 -9.515160421402e-3 -2.209974495981e-2 -1.614259277102e-2 -1.114828558870e-2 -1.087102933880e-2 -1.725080822760e-2 -3.439037338871e-2 1.504394369990e-2 -1.500324334530e-2 1.337464738757e-2 1.460205896558e-2 1.305840712576e-2 -5.893088480552e-3 -1.133918284608e-2 -1.221815997777e-2 2.336210556466e-2 1.791571152263e-2 6.286640049791e-3 -6.782962811421e-3 1.571535297080e-2 
-4.367416247609e-3 -1.247116110481e-3 1.536835749126e-3 -1.480441101294e-2 6.436753795763e-3 -5.286417956714e-3 -4.219463679750e-3 -2.467280561090e-3 -1.110222922261e-2 -7.193695776428e-3 1.101207057224e-2 1.846255857172e-2 -3.713097974894e-3 -7.354043858608e-3 1.127964381784e-2 5.407709811304e-3 -6.827428517623e-3 1.026986534467e-2 -1.724023762114e-2 6.303868229630e-3 1.456024110607e-3 -2.126775867927e-2 1.885611144271e-2 -1.358026180345e-2 3.753608612132e-2 9.312239541875e-3 1.626326334733e-2 8.609444318308e-3 -1.287725531106e-2 3.370255511672e-3 -1.924609810825e-2 -1.218507376980e-2 -3.331292658103e-3 5.730895405014e-3 -2.450341699569e-3 -3.868657582233e-3 -2.731716602387e-2 -2.141280370893e-2 -2.188425254962e-2 5.280815266059e-2 2.149077983261e-4 -9.700189843635e-4 4.899837801190e-3 7.347858212166e-3 2.903344577263e-2 1.987674848301e-2 -1.597050551151e-2 -2.232570919104e-3 -1.727837434839e-2 -1.218533037770e-3 1.243036478402e-2 -1.146018944840e-2 4.262198972457e-2 2.263410839634e-2 -8.941901083256e-3 
-2.171581669875e-2 1.584937931843e-2 8.836270477001e-3 1.438708532779e-2 -5.080129288230e-3 7.418230561531e-3 -1.999454475376e-2 1.890764388333e-2 6.813161306720e-3 3.421962858340e-2 8.142892908458e-3 -1.901819984305e-2 -1.408461041342e-2 7.855753229536e-3 -1.600357233167e-2 1.715230121329e-2 1.158208463456e-2 -1.021997243247e-2 -2.035652816097e-3 1.329516498635e-2 1.917948048669e-2 1.724108303328e-3 3.966092971891e-3 8.157835774630e-4 -2.552612136888e-2 -4.505502917764e-3 -1.275663564453e-3 -1.705095458589e-3 -2.017793443311e-3 8.985826068385e-3 -1.694598869343e-2 -4.150854729379e-3 -4.938461213860e-3 2.939043410166e-3 -8.921945234670e-3 1.887567151636e-2 1.938735545313e-2 -1.251410942192e-2 8.128536676545e-3 2.063084837178e-2 -7.053434017013e-4 -2.548842515944e-3 1.280000898004e-2 -9.727501790168e-3 2.589035387540e-2 4.257066700646e-3 2.109952483411e-3 1.244112458103e-2 -6.886254322531e-3 -5.289779327651e-3 -1.142051048245e-2 -9.806466831709e-3 4.605235905510e-3 9.958785912121e-3 3.315673961973e-2 
8.983148296872e-3 -1.535090969827e-2 1.423315461902e-2 2.692135843833e-2 -1.303347992317e-2 2.125410171278e-3 -2.242396383650e-3 1.162817469941e-3 -1.762037017266e-3 1.074520602327e-2 -5.088747492803e-6 -6.790505728606e-3 2.554473747810e-2 7.669416080117e-3 9.492409428794e-4 -1.690359929746e-2 1.137895635709e-2 1.882010128945e-3 1.354688125514e-3 -2.461783528738e-3 2.184144966692e-2 -1.026889229742e-2 -1.913324375916e-2 1.302444481317e-2 -1.922172026670e-2 1.637146990977e-3 5.546176021928e-3 -7.091948030688e-3 4.065439385285e-3 -6.136169501920e-3 2.049247037526e-4 -1.803399897536e-2 5.131110941474e-3 -1.719956334719e-3 -2.022473347672e-2 -4.448505711121e-4 -1.381329691493e-2 2.165024710207e-2 1.067454442848e-2 2.019746347151e-2 3.246868798118e-3 -6.626178899149e-3 -8.907147746740e-3 2.161797451477e-2 -2.674370068419e-3 -1.047665472179e-3 3.097856151718e-3 2.294648394335e-2 -6.923173411381e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.845285753557e-2 1.543013812400e-1 -6.387623379815e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.280815266059e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.483538720190e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.280815266059e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016297373070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956178919444e-1 5.085737457288e-1 4.650233636541e-1 7.522918490450e-1 4.555950153745e-1 5.006477021575e-1 1.872333128394e-1 4.875926612789e-1 4.898691420907e-2 3.183949984612e-2 6.296915911825e-3 3.105913999920e-2 4.553936108149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022303242558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030319441977e-1 5.036035465362e-1 4.686511968407e-1 7.634527091184e-1 4.579654935646e-1 4.728328259630e-1 1.828375090197e-1 5.076134499124e-1 4.627177606425e-2 2.652251675865e-2 5.648881642587e-3 3.505753992255e-2 4.881385301768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988745223984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899366430423e-1 5.857879968890e-1 3.932876332661e-1 5.784208610613e-1 4.012829033358e-1 5.355451811846e-1 3.057473058647e-1 5.098877584517e-1 4.939600027564e-2 6.442024472769e-2 6.244273613839e-2 5.657425633780e-2 5.601570340912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033383182029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156936687956e-1 4.987810616520e-1 4.702662276850e-1 7.524494085009e-1 4.932478028981e-1 4.935964943750e-1 1.951629055826e-1 4.550330272015e-1 4.799446551265e-2 2.840716351051e-2 1.244337417673e-2 2.569352458742e-2 4.461405755089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013530344270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950504325347e-1 5.088895205786e-1 4.544136000832e-1 7.585435082598e-1 4.585033501443e-1 5.028030749799e-1 1.876133719833e-1 4.870922308953e-1 4.768260427707e-2 3.079013978664e-2 6.281735213654e-3 2.934503893536e-2 4.652173659785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996689784324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000349767462e-1 5.813996052072e-1 4.014842169716e-1 5.939809099244e-1 3.972272315334e-1 4.890464827678e-1 2.927772278974e-1 5.556796861548e-1 5.663223047868e-2 5.645033568597e-2 5.985183776402e-2 6.242444866736e-2 4.970059452497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983905968842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971978396096e-1 5.841484068689e-1 3.978202622365e-1 5.825537444659e-1 3.877519886519e-1 5.005304164351e-1 2.872985321123e-1 5.642144603673e-1 5.324543062637e-2 4.968899985721e-2 6.500474021869e-2 6.440666369093e-2 5.004448370155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017106729836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911137328831e-1 5.102099168000e-1 4.586767550353e-1 7.591922401580e-1 4.604816273715e-1 4.958847864581e-1 1.915937220413e-1 4.861056303566e-1 4.762322477103e-2 3.148080084083e-2 7.179616597795e-3 3.067178195425e-2 4.689289456802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989088806801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793297933400e-1 5.180695830714e-1 4.556944151948e-1 7.508228443628e-1 4.331186530464e-1 4.971032441566e-1 1.813623671836e-1 5.110312896404e-1 4.718705798562e-2 3.079433784038e-2 3.767950558418e-3 3.413732549339e-2 4.666994492725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998632083294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764403207966e-1 5.201120198298e-1 4.433732414358e-1 7.527306864186e-1 4.530314064580e-1 5.035368695251e-1 1.796943944728e-1 5.019785212050e-1 4.658636723201e-2 3.501293587072e-2 3.389001693472e-3 3.425912928758e-2 4.848718906882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008716051928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953813079348e-1 5.097827989017e-1 4.290924484833e-1 7.458332142901e-1 4.735303876325e-1 5.153608508728e-1 1.900159731648e-1 4.838924702502e-1 4.642688937496e-2 3.480427305299e-2 6.860112550320e-3 2.866570520768e-2 4.906962021180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974928957258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917303036158e-1 5.839960817189e-1 4.060602889537e-1 5.704787018404e-1 3.838163348580e-1 5.400263588520e-1 2.992498250118e-1 5.211225080430e-1 4.950101777492e-2 5.731235638625e-2 6.802163635087e-2 5.279027337499e-2 5.082327047762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020113893825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982656568378e-1 5.063488713825e-1 4.615759612884e-1 7.697520903400e-1 4.530531815743e-1 4.995408484044e-1 1.787836365170e-1 4.911062723115e-1 4.836938199621e-2 3.198820582419e-2 4.094313851976e-3 3.036634505180e-2 4.686912844498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019399268234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997487194807e-1 5.056901276290e-1 4.668223961940e-1 7.584888511943e-1 4.604827144244e-1 4.742522531938e-1 1.840892919464e-1 5.078809529106e-1 4.529653142339e-2 2.702637046830e-2 5.231411824291e-3 3.566362236535e-2 4.872602517929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996614137196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930534815500e-1 5.824960657015e-1 3.948862168943e-1 5.935921167615e-1 4.081485692533e-1 5.332505181359e-1 3.040289728668e-1 4.981962116077e-1 5.054725279164e-2 6.329059219334e-2 5.968456408012e-2 5.835959115109e-2 5.707998420926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034297411042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142886532704e-1 4.991967082097e-1 4.668466215442e-1 7.583107555526e-1 4.798943902313e-1 4.966535125266e-1 1.947885955942e-1 4.639086409275e-1 4.790890878790e-2 2.997865046888e-2 1.082613236989e-2 2.549473707822e-2 4.620110448112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012726405075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951074157359e-1 5.098267721306e-1 4.532759928182e-1 7.544248182886e-1 4.668868016261e-1 5.061612277941e-1 1.851809637803e-1 4.806566133545e-1 4.732601228999e-2 3.304607685935e-2 5.829602560933e-3 2.839975441674e-2 4.660435341991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993464195510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952532052867e-1 5.836054236489e-1 3.877732722565e-1 6.011322080230e-1 3.975770887231e-1 4.980800882211e-1 2.921967529426e-1 5.525190678095e-1 5.865704326628e-2 5.955375737491e-2 5.615944627230e-2 6.056709565709e-2 5.038974602788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977911761785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958211799053e-1 5.847322628102e-1 4.098117467434e-1 5.620487617182e-1 3.928521967502e-1 4.988730352814e-1 2.964095024154e-1 5.580374996861e-1 5.088463945669e-2 4.600328498356e-2 6.953544799751e-2 6.448164111092e-2 4.842056292615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012616112316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906665037387e-1 5.109324839714e-1 4.619697858070e-1 7.475610249524e-1 4.664758886748e-1 4.968532624990e-1 1.979203363951e-1 4.785712115853e-1 4.765683466739e-2 3.063205965836e-2 8.437347146729e-3 2.918477548709e-2 4.575459773253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998293191399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792044886490e-1 5.183419179543e-1 4.485023653392e-1 7.609629660571e-1 4.451531083996e-1 5.056550031891e-1 1.741653683489e-1 5.022754048931e-1 4.799934228193e-2 3.238173140225e-2 2.034637798915e-3 3.473225469166e-2 4.688460239385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999805649245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831675940743e-1 5.160836226219e-1 4.454616730097e-1 7.551531592490e-1 4.514422759961e-1 4.985735580817e-1 1.795040478729e-1 5.049362355042e-1 4.553427321021e-2 3.326268189188e-2 3.311581728221e-3 3.468233536599e-2 4.869261063855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994303917473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785395223066e-1 5.194618655548e-1 4.389794547780e-1 7.479495110519e-1 4.485152371840e-1 5.045396732838e-1 1.811821181820e-1 5.077209081578e-1 4.550087308111e-2 3.308644615125e-2 3.104610840979e-3 3.559640000318e-2 5.012729689780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016553553445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940971069383e-1 5.101999584006e-1 4.529150798894e-1 7.551579694398e-1 4.889659779056e-1 5.020740738951e-1 1.881844700256e-1 4.649005934077e-1 4.667969350714e-2 3.210285502115e-2 8.239414610302e-3 2.668580003352e-2 4.635056037062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011046253858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971260975689e-1 5.084075270148e-1 4.514909473137e-1 7.385602790751e-1 4.720469288396e-1 5.018620642433e-1 1.948457824515e-1 4.840334149939e-1 4.666575238674e-2 3.417064714808e-2 7.368747675130e-3 2.729626360966e-2 4.717180153755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024048924755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983222107031e-1 5.057362654659e-1 4.657896141420e-1 7.743088387527e-1 4.547675304288e-1 4.776795438730e-1 1.781769479446e-1 5.070655110539e-1 4.660499614490e-2 2.653623692541e-2 4.943670843274e-3 3.498746477150e-2 4.913009370575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984579981287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931910186831e-1 5.880635818111e-1 3.848422358119e-1 5.604852627738e-1 4.247718761598e-1 5.444513111139e-1 2.992026231160e-1 5.078149359770e-1 4.697847833445e-2 6.398579782986e-2 6.834895086918e-2 4.968850903995e-2 5.275539976694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974129691686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886209283460e-1 5.892420148980e-1 4.013198975529e-1 5.943545205825e-1 3.653925872538e-1 5.414507113143e-1 2.847312401372e-1 5.293053821399e-1 5.250847909668e-2 5.394650292020e-2 5.410910906096e-2 6.618776497581e-2 5.296055340823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982936108584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995378106410e-1 5.800168496086e-1 4.048452481465e-1 5.837687753256e-1 3.994894555825e-1 5.337434081343e-1 2.962940642541e-1 5.076496902709e-1 5.000900940899e-2 5.704204990404e-2 6.475623273021e-2 5.435074011858e-2 5.143277445909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992076784304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947407256963e-1 5.812016477360e-1 3.975998734417e-1 5.886781506078e-1 4.065127856208e-1 5.323893488504e-1 3.014660648959e-1 5.044644189168e-1 5.039146681510e-2 6.463505851893e-2 6.035217072256e-2 5.466450015307e-2 5.498057232889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033176702873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164039547515e-1 4.967966444767e-1 4.641711089566e-1 7.807095939280e-1 4.634449350259e-1 4.763467373171e-1 1.736271836107e-1 5.016374947050e-1 4.704982304729e-2 2.678743443888e-2 5.898102718312e-3 3.196680789646e-2 4.833688200057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000047968383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768047135141e-1 5.172692048421e-1 4.474557221236e-1 7.545333454389e-1 4.462911668073e-1 4.973799574420e-1 1.825294961906e-1 5.088851594879e-1 4.633798340752e-2 3.396308429923e-2 2.551324166291e-3 3.781634032774e-2 4.823047033577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994488565639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796897300884e-1 5.172260279024e-1 4.570380092559e-1 7.473506192102e-1 4.373798039163e-1 4.943098258893e-1 1.849536844708e-1 5.104080765612e-1 4.693663345730e-2 3.216011362406e-2 4.239932416923e-3 3.590284848893e-2 4.689326035776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011965710029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928850632290e-1 5.099746185795e-1 4.402582842510e-1 7.560569582984e-1 4.705136767795e-1 5.159880145729e-1 1.847837322466e-1 4.780130735514e-1 4.962935842256e-2 3.502033072605e-2 5.319087814208e-3 2.769796944529e-2 4.582554211260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010006922656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976778710843e-1 5.078846401912e-1 4.429248331166e-1 7.598861207215e-1 4.626570682723e-1 5.144680486942e-1 1.796110475749e-1 4.825732219216e-1 4.986603845828e-2 3.361996281044e-2 4.702094500093e-3 2.865666389034e-2 4.547931141997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973078885683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908729888789e-1 5.863503270871e-1 4.027669880512e-1 5.762158803697e-1 3.827671767753e-1 5.376422834975e-1 2.951117194501e-1 5.241658069384e-1 5.072599723111e-2 5.652946824470e-2 6.384149027952e-2 5.514811798781e-2 5.094064089210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995479392774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812066637369e-1 5.157855874627e-1 4.616372035856e-1 7.501593931214e-1 4.468844348150e-1 4.925445226461e-1 1.879636284517e-1 4.942383642630e-1 4.810335872485e-2 3.421404518499e-2 4.958932799812e-3 3.254155859175e-2 4.524169939006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997251389813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835370942831e-1 5.149256551115e-1 4.499968822743e-1 7.590501726962e-1 4.548525789533e-1 4.930477402928e-1 1.807818249462e-1 4.983458149265e-1 4.633221506907e-2 3.168696673830e-2 4.441842652507e-3 3.351051806770e-2 4.674208380155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000355845058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800559016375e-1 5.177292403020e-1 4.491264347171e-1 7.597606960989e-1 4.588949362186e-1 4.978899777039e-1 1.763762991802e-1 4.958144000704e-1 4.629395707871e-2 3.419821016562e-2 2.811310613906e-3 3.361187961462e-2 4.779260165618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996254893172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829846214948e-1 5.166089417511e-1 4.552894504779e-1 7.629664865390e-1 4.437666004699e-1 4.964657216403e-1 1.726896124656e-1 5.015494962043e-1 4.762580279616e-2 3.499858586822e-2 1.954068136823e-3 3.278875969653e-2 4.656674563162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000437148030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833461495515e-1 5.145160648470e-1 4.530803968399e-1 7.658869845539e-1 4.474221406715e-1 4.918346435832e-1 1.759246061481e-1 5.037622564011e-1 4.591126375459e-2 3.420562064666e-2 3.321619403995e-3 3.351812803779e-2 4.770727359036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998440857668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877711661387e-1 5.135834081361e-1 4.523882604162e-1 7.660950444754e-1 4.542893518910e-1 5.026826490435e-1 1.674256009263e-1 4.908457826028e-1 4.842406788203e-2 3.511033732430e-2 2.744508216309e-3 3.210773683360e-2 4.497294378213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000969126209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877285207091e-1 5.131440118378e-1 4.489968705884e-1 7.714628098224e-1 4.559271385110e-1 5.039115893927e-1 1.675794315612e-1 4.894207146242e-1 4.841921493233e-2 3.547372963728e-2 2.016541973113e-3 3.169714424471e-2 4.519140837431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992160433223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803583403094e-1 5.167943918023e-1 4.532242580354e-1 7.471939145458e-1 4.466320616497e-1 5.008671509860e-1 1.884101336975e-1 4.937825764322e-1 4.872997881106e-2 3.534278572423e-2 3.787608433049e-3 3.151871222668e-2 4.551852056954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013173768429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928429846000e-1 5.096071658286e-1 4.813349893339e-1 7.411982485281e-1 4.406909080113e-1 4.634858234252e-1 1.999322477081e-1 5.220774078609e-1 4.543015842363e-2 2.475131126490e-2 8.231659537812e-3 3.558580454986e-2 4.800505935693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999853743475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787677677145e-1 5.177578392197e-1 4.466291034238e-1 7.601108424447e-1 4.474139339959e-1 5.016864814545e-1 1.764519257913e-1 5.046849418898e-1 4.718488806321e-2 3.341793304083e-2 2.532104196278e-3 3.573069593413e-2 4.748528630618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993311514725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807432173550e-1 5.183704692183e-1 4.490303072034e-1 7.458503491593e-1 4.491996593112e-1 4.984045575739e-1 1.840205684909e-1 5.036083882494e-1 4.695079287224e-2 3.282962397424e-2 4.411905744326e-3 3.267468478291e-2 4.721699078973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014969804829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992026943689e-1 5.054238717801e-1 4.940953544503e-1 7.362662136765e-1 4.488718446364e-1 4.524121057542e-1 2.035972670613e-1 5.137811178438e-1 4.498065255742e-2 2.458423202242e-2 9.821945434652e-3 3.478696494118e-2 4.714554030216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995033333471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766780732154e-1 5.186743198863e-1 4.483444327515e-1 7.428700061126e-1 4.422745061008e-1 5.057556279993e-1 1.914102577422e-1 5.020172839377e-1 4.852019540615e-2 3.550996556747e-2 4.470277933698e-3 3.264663843197e-2 4.586174838600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991513999352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756866144473e-1 5.216511908376e-1 4.399430957563e-1 7.491031461459e-1 4.414569716888e-1 5.070994632707e-1 1.786192352204e-1 5.126708532058e-1 4.777765427792e-2 3.287862851111e-2 2.607145088757e-3 3.390431686146e-2 4.811568403943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998146173851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748809105703e-1 5.205436960516e-1 4.492521551885e-1 7.507395991289e-1 4.370352123976e-1 5.019159459873e-1 1.796262363134e-1 5.148785513636e-1 4.732260788524e-2 3.255647917577e-2 2.536327820257e-3 3.872195318710e-2 4.813649878098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024835957862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065512342363e-1 5.001460794660e-1 4.813046209391e-1 7.696508603228e-1 4.524853186425e-1 4.628465711859e-1 1.822128616183e-1 5.075303035690e-1 4.563816186753e-2 2.600621040454e-2 7.565679301571e-3 3.532033663112e-2 4.757771967693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996698414347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794705846682e-1 5.179107707274e-1 4.496196654790e-1 7.583753866966e-1 4.471241459955e-1 4.995767632591e-1 1.790280705893e-1 5.025124766726e-1 4.677747439159e-2 3.393004784249e-2 2.672656326481e-3 3.233657707876e-2 4.736379461998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995535775234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828395844195e-1 5.164033290489e-1 4.478171455944e-1 7.583130759363e-1 4.490513037067e-1 5.024768023738e-1 1.769591275409e-1 4.993797669102e-1 4.767507503653e-2 3.359706051101e-2 3.266137226035e-3 3.131605494246e-2 4.644131198764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003131442506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842848647935e-1 5.149118581080e-1 4.547173965216e-1 7.518843277981e-1 4.469957336481e-1 4.994275645638e-1 1.794643448259e-1 5.031752664515e-1 4.817421510425e-2 3.308579289615e-2 3.711825231089e-3 3.676758502921e-2 4.653066753505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021935423326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035411447324e-1 5.033548117977e-1 4.916933115241e-1 7.533662060763e-1 4.542750630938e-1 4.547376927851e-1 1.922640562516e-1 5.081991245396e-1 4.486636988976e-2 2.432625578113e-2 8.825768177537e-3 3.512749771979e-2 4.735812095754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995111842373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820509959355e-1 5.163111157466e-1 4.517657384150e-1 7.544944586504e-1 4.463262587740e-1 5.017162062703e-1 1.795381354094e-1 4.985611696120e-1 4.814104398589e-2 3.472406339323e-2 3.321032703832e-3 3.201371108102e-2 4.614791239548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995217937598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838422442207e-1 5.164923516805e-1 4.502279609495e-1 7.641405757533e-1 4.526473245569e-1 4.972292044951e-1 1.695739881600e-1 4.997489168318e-1 4.666729408360e-2 3.270179306312e-2 2.109350816534e-3 3.238258688546e-2 4.745434610116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993289881561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798881170592e-1 5.182398274876e-1 4.516797423001e-1 7.532193045622e-1 4.500187708114e-1 4.943722871223e-1 1.805518164574e-1 5.016552800176e-1 4.726550986558e-2 3.215532007020e-2 3.967722035455e-3 3.369517088866e-2 4.658101288325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995939333900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802467776158e-1 5.166815972027e-1 4.665529841033e-1 7.459635562853e-1 4.467593728918e-1 4.857692262300e-1 1.916687924483e-1 4.961044779976e-1 4.773769080415e-2 3.377399794349e-2 6.194447841523e-3 3.330707888826e-2 4.517933364771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011915914558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936863887131e-1 5.090920176331e-1 4.798842348121e-1 7.524519421224e-1 4.504820074159e-1 4.620768853691e-1 1.912314808306e-1 5.124762206765e-1 4.498207885419e-2 2.567888923783e-2 7.859758320965e-3 3.411249356871e-2 4.790151700323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995941652163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815060496274e-1 5.169492061947e-1 4.467132860959e-1 7.510557710060e-1 4.537245110514e-1 5.045083083907e-1 1.807509808885e-1 4.959977671656e-1 4.769038965579e-2 3.436296418194e-2 3.746548440333e-3 3.302239140939e-2 4.591347805527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997265131041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812488528424e-1 5.171359776551e-1 4.474253317272e-1 7.684116100081e-1 4.510381168737e-1 5.030870584349e-1 1.699242441181e-1 4.969550648152e-1 4.835863478993e-2 3.364649023412e-2 2.033445193886e-3 3.174682556001e-2 4.625347878796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001719153539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768497155204e-1 5.192887358206e-1 4.562132882772e-1 7.549210464621e-1 4.497069195869e-1 4.903959155484e-1 1.840327957996e-1 5.030830907139e-1 4.597667071838e-2 3.524843574672e-2 4.050100624745e-3 3.411317797248e-2 4.783926074734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003595876126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844671020884e-1 5.147003775259e-1 4.522898422161e-1 7.577539587053e-1 4.547874144111e-1 4.929224235443e-1 1.786531055691e-1 5.012409568916e-1 4.623795999349e-2 3.299472706345e-2 3.738795178063e-3 3.627795863333e-2 4.753125430621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994868268528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777621932273e-1 5.186874881056e-1 4.447086182706e-1 7.506297171567e-1 4.396984379048e-1 5.075149139916e-1 1.814759648840e-1 5.069580708263e-1 4.824392217491e-2 3.418599214520e-2 2.960981074733e-3 3.537521774805e-2 4.666675101856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017471386948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969620792515e-1 5.077211127275e-1 4.397197801431e-1 7.612829077738e-1 4.722883074454e-1 5.123259858889e-1 1.851014051435e-1 4.797796318845e-1 4.824446252074e-2 3.430124827398e-2 5.487127531407e-3 2.699414860996e-2 4.726318975389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985472911086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893917827130e-1 5.871355983531e-1 3.869459841100e-1 5.844281956022e-1 3.900455164836e-1 5.492771808707e-1 2.947912631846e-1 5.200167694407e-1 5.181125601172e-2 6.001515214526e-2 6.096790381648e-2 5.682611728202e-2 5.382019107286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018240937308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940404856499e-1 5.087787001436e-1 4.867928588126e-1 7.453760507533e-1 4.498195281327e-1 4.596435818878e-1 1.978374626421e-1 5.115727834699e-1 4.513660088085e-2 2.446684901766e-2 8.615462090066e-3 3.855289977077e-2 4.760767405725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013330589589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904038632034e-1 5.131465717364e-1 4.699407402750e-1 7.654732026819e-1 4.343557862228e-1 4.760805108661e-1 1.721819105182e-1 5.263112222240e-1 4.697871259350e-2 2.608130609081e-2 4.041452594781e-3 3.874341844066e-2 4.959189214127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978452927162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934923706304e-1 5.864899292026e-1 3.800207689217e-1 5.791170779369e-1 3.955994204224e-1 5.498546301544e-1 2.927279296534e-1 5.210263385322e-1 5.022890279953e-2 6.083331825812e-2 6.411951901151e-2 5.173341009303e-2 5.320931154604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016029177009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964040828932e-1 5.072491852443e-1 4.453028920369e-1 7.566027766787e-1 4.795764159047e-1 5.066229184871e-1 1.910792997563e-1 4.728213699352e-1 4.670014104956e-2 3.390292666219e-2 6.995355047121e-3 2.593960346347e-2 4.683220985052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012214613467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924321927739e-1 5.091712701665e-1 4.624935066273e-1 7.602351158159e-1 4.592930202803e-1 4.961277220161e-1 1.874279320309e-1 4.837611621061e-1 4.834178460735e-2 3.089116851988e-2 7.638777820899e-3 2.876897349950e-2 4.563198720202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995219470225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784438601837e-1 5.189299738472e-1 4.409998714531e-1 7.522888344662e-1 4.538118578325e-1 5.029060103648e-1 1.775762559559e-1 5.051792335257e-1 4.595801640451e-2 3.309020115790e-2 2.926115026854e-3 3.404731490136e-2 4.906192510492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995806325552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795113546040e-1 5.176521586818e-1 4.410219089685e-1 7.537341061601e-1 4.596118069673e-1 5.024725675738e-1 1.793723531159e-1 4.990330844611e-1 4.556851042990e-2 3.327961425589e-2 3.873796502490e-3 3.243675723302e-2 4.823830659859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014873555665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000007642671e-1 5.073547038943e-1 4.614419360237e-1 7.518034973263e-1 4.604169266430e-1 5.086448223880e-1 1.840699202001e-1 4.785855816593e-1 4.972841930552e-2 3.520674403455e-2 5.490309419931e-3 2.727883612391e-2 4.485109437952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038234768090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.125757089890e-1 5.031035447400e-1 4.780540615533e-1 7.590689314838e-1 4.981437902247e-1 4.895560962241e-1 1.871234479733e-1 4.501682914709e-1 4.830851713856e-2 2.891226141708e-2 1.306660069234e-2 2.452943614201e-2 4.562408004082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974705126228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972711051227e-1 5.871226637094e-1 4.181852056778e-1 5.502694289849e-1 3.965547935827e-1 5.059447801367e-1 2.885019063727e-1 5.550762972822e-1 4.984589823877e-2 4.291718355831e-2 7.132115503862e-2 6.395685137261e-2 4.773785715111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997092133835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973245135390e-1 5.831099446692e-1 3.760704352760e-1 6.077316476604e-1 4.064305563907e-1 5.116314307360e-1 2.883661624318e-1 5.410120290112e-1 6.103640332702e-2 6.615676106772e-2 5.043601716239e-2 5.782530009168e-2 4.996093247205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024044029410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011398094709e-1 5.059441148752e-1 4.602667719854e-1 7.593797237515e-1 4.547995478054e-1 5.066909573442e-1 1.785962758575e-1 4.921607062522e-1 4.962369172337e-2 3.459754286742e-2 3.351537240593e-3 3.006637797431e-2 4.742697226193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991601123980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001479737962e-1 5.801769885149e-1 4.070832769558e-1 5.959385302714e-1 3.775063843597e-1 5.330485204336e-1 2.963090631703e-1 5.220187743706e-1 5.275510635048e-2 5.504904368550e-2 5.761150095089e-2 6.011022693879e-2 5.384573418191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980018115570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904426826772e-1 5.870670817584e-1 3.838075631294e-1 5.541822505142e-1 4.242370100264e-1 5.423634375438e-1 3.062445024294e-1 5.070375122254e-1 4.658660097346e-2 6.468731988408e-2 6.871264330436e-2 5.093564715396e-2 5.371386394931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020190227424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010607404187e-1 5.049750987440e-1 4.636591948411e-1 7.683668182614e-1 4.531473579727e-1 4.784208870160e-1 1.782848108854e-1 5.096827693754e-1 4.629736104472e-2 2.696167069192e-2 5.038158791565e-3 3.522873438775e-2 4.906662499370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994795736987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795761093315e-1 5.169886575929e-1 4.580343061703e-1 7.531170130979e-1 4.421086305921e-1 4.935444298088e-1 1.809463769994e-1 5.058093662452e-1 4.748191834705e-2 3.052878549148e-2 3.748147586844e-3 3.644123160731e-2 4.647076411582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977401543246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891977479001e-1 5.894738488918e-1 3.888704283556e-1 5.560766397849e-1 4.197913844972e-1 5.464179420965e-1 2.941192825591e-1 5.155777036496e-1 4.690150858070e-2 6.025698768760e-2 6.881268958800e-2 4.935103201052e-2 5.255434764472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999041156015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029001880440e-1 5.786307964105e-1 3.996203948882e-1 6.022286095365e-1 3.960009690057e-1 5.323271329734e-1 2.926178764855e-1 5.124237353628e-1 5.202620630079e-2 5.867544750092e-2 5.637166931681e-2 5.935761847312e-2 5.586051171700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018865864719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023925345196e-1 5.034483915824e-1 4.915196408910e-1 7.556628363524e-1 4.504992647922e-1 4.518757937120e-1 1.898474011107e-1 5.131559417289e-1 4.527566073968e-2 2.484347349153e-2 7.418224392775e-3 3.529614378694e-2 4.763055761893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995351085816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852616791647e-1 5.154520699886e-1 4.525979046736e-1 7.526076870209e-1 4.491452414098e-1 4.946436069816e-1 1.793658903421e-1 5.035553652013e-1 4.672623400680e-2 3.169596731443e-2 3.836517301448e-3 3.354715450520e-2 4.691576790572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973832529754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849585682187e-1 5.925188379042e-1 4.021322801979e-1 5.570169677103e-1 3.932657012972e-1 5.404459185480e-1 2.976781857210e-1 5.274111505555e-1 4.828988720952e-2 5.738525308356e-2 6.832898473594e-2 5.333832442180e-2 5.106247015051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027949038168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020785282042e-1 5.083366089995e-1 4.351519186324e-1 7.721842876030e-1 5.072945352764e-1 5.188364073137e-1 1.737031670295e-1 4.504609772111e-1 4.885810548845e-2 3.206563618421e-2 9.470316142509e-3 2.319882901388e-2 4.630972106857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994943025308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782824830309e-1 5.177647838113e-1 4.558179098657e-1 7.456062815306e-1 4.397244166461e-1 5.062939831794e-1 1.860205551396e-1 4.988856285077e-1 4.983902401000e-2 3.594011674014e-2 3.065498640798e-3 3.239370295402e-2 4.530864125154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990176648315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776678000929e-1 5.188860578580e-1 4.485576106745e-1 7.513909687876e-1 4.436114454509e-1 5.033572143166e-1 1.781316671940e-1 5.051287571224e-1 4.756422630950e-2 3.310969864337e-2 3.147709415775e-3 3.318485079217e-2 4.643864165708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034831733530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189392451740e-1 4.966346548792e-1 4.780828201691e-1 7.454472237839e-1 4.844770439192e-1 4.836144111851e-1 2.044503277192e-1 4.638353228155e-1 4.777417915491e-2 2.576077826566e-2 1.380715183598e-2 2.767541994081e-2 4.433315468708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983940791980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827047235504e-1 5.887068837635e-1 3.880928016378e-1 5.869849241080e-1 3.934620960646e-1 5.380689621431e-1 3.018167314968e-1 5.155610203831e-1 5.075430196207e-2 6.276042766004e-2 5.793694023892e-2 5.942603658486e-2 5.766494238647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022006010062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042497331112e-1 5.035820170007e-1 4.720827940148e-1 7.619720906146e-1 4.580790388953e-1 4.699766874605e-1 1.836232569308e-1 5.063070549030e-1 4.583960495214e-2 2.676356577158e-2 5.676442232486e-3 3.513496339396e-2 4.871876078118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016833711419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984505334366e-1 5.054994006300e-1 4.679529493253e-1 7.515409032253e-1 4.487533262546e-1 4.914303461500e-1 1.957339995587e-1 4.953096862680e-1 4.785504790191e-2 3.036591299599e-2 6.779797029791e-3 3.147166072897e-2 4.569014791397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011235358795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926684221172e-1 5.090225107803e-1 4.612450042260e-1 7.512884727022e-1 4.475149390156e-1 4.929428397135e-1 1.975619788195e-1 4.955060930415e-1 4.791971132427e-2 3.029105338438e-2 7.814523785576e-3 3.140850246602e-2 4.605130741872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993544538964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997662427180e-1 5.788196449087e-1 4.065051400345e-1 5.832202465201e-1 4.002524538225e-1 4.706500309200e-1 3.020276758260e-1 5.645507340426e-1 5.311903996958e-2 4.853425534892e-2 6.778137803382e-2 6.678916501294e-2 5.152853180657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996266713082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.065060663876e-1 5.758169839559e-1 3.978951043067e-1 6.043525382185e-1 4.089512817587e-1 4.705723209556e-1 2.948749498744e-1 5.526759281032e-1 5.606084157599e-2 5.435209733501e-2 6.010456431618e-2 6.297863357428e-2 5.112540271989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008613217590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933114657838e-1 5.089436970774e-1 4.591307435061e-1 7.518071940927e-1 4.452800233758e-1 4.964996226179e-1 1.952516898067e-1 4.943550922054e-1 4.840852958088e-2 3.222769790510e-2 6.434057677808e-3 3.117919489448e-2 4.578420906581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013939507504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888510691637e-1 5.132260642115e-1 4.677068016767e-1 7.546128755915e-1 4.442935117375e-1 4.786118220967e-1 1.844875802501e-1 5.200044370703e-1 4.596834114729e-2 2.602649159313e-2 5.445257729351e-3 3.572659572893e-2 4.897865950704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998734537906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769949647473e-1 5.196922392993e-1 4.325411439298e-1 7.560952400837e-1 4.499739894177e-1 5.106243997138e-1 1.798541864148e-1 5.054544445370e-1 4.713963979198e-2 3.397108509198e-2 2.965153599345e-3 3.495134076594e-2 4.847671051303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995412524088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767778285416e-1 5.199866180831e-1 4.480912778048e-1 7.535613035677e-1 4.446055939809e-1 4.982482375500e-1 1.802288284019e-1 5.070018357397e-1 4.655777675028e-2 3.365419283244e-2 3.501719890573e-3 3.474308884066e-2 4.845422210429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017236652151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970996661259e-1 5.068971636863e-1 4.655986512960e-1 7.622696403939e-1 4.466964048520e-1 4.797105845872e-1 1.823648077639e-1 5.150135367482e-1 4.599402504129e-2 2.673218173043e-2 5.213355314400e-3 3.490348364351e-2 4.874315096828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994629901139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775203742585e-1 5.197199747426e-1 4.467037700400e-1 7.533149878789e-1 4.441456926329e-1 5.069935241647e-1 1.773507026273e-1 5.040764771152e-1 4.823992077825e-2 3.406119440042e-2 2.443656674751e-3 3.325043870446e-2 4.680918712112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993349415998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766607946025e-1 5.193865619246e-1 4.463096940308e-1 7.517246631124e-1 4.389791410089e-1 5.032661744738e-1 1.799217759005e-1 5.122128986416e-1 4.752421297698e-2 3.328849286082e-2 2.827782384716e-3 3.379060245238e-2 4.745662162778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997980553644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788776860002e-1 5.175544825630e-1 4.494220360778e-1 7.617002854346e-1 4.447688966508e-1 5.007937526295e-1 1.752006234529e-1 5.052550911128e-1 4.692711143342e-2 3.307396570271e-2 2.386225261515e-3 3.465377740348e-2 4.736661992114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997431183251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815265450718e-1 5.170213766628e-1 4.457127922389e-1 7.623556879697e-1 4.434179559767e-1 5.055798865782e-1 1.707274109953e-1 5.076696795177e-1 4.678555227091e-2 3.266245532138e-2 1.689601991112e-3 3.435849362042e-2 4.792374503615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020711234407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995802732084e-1 5.054418629477e-1 4.676637614709e-1 7.616067370811e-1 4.589743385933e-1 5.005661017379e-1 1.815135485668e-1 4.813725881979e-1 4.954887666722e-2 3.477554925379e-2 5.642150717182e-3 2.852321490224e-2 4.550223106271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993555019656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772245457412e-1 5.182734492079e-1 4.355630147881e-1 7.520825684669e-1 4.557934641329e-1 5.124507447669e-1 1.816288651184e-1 4.959650962912e-1 4.711425318934e-2 3.593485016365e-2 3.264996081896e-3 3.109220364500e-2 4.716696806292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017634283537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997767159057e-1 5.053957686554e-1 4.544339371067e-1 7.492923314700e-1 4.829332840152e-1 5.063167580201e-1 1.924888245564e-1 4.658582211589e-1 4.747873198330e-2 3.308957112030e-2 7.494691046124e-3 2.736314390571e-2 4.571230459265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997069993707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019918261624e-1 5.795288830064e-1 3.890309676194e-1 6.108356281975e-1 3.960516624077e-1 5.085480482628e-1 2.912913863741e-1 5.386468154394e-1 6.071220731086e-2 6.512985344149e-2 5.179680027397e-2 5.332070013442e-2 5.018521507621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014687088527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949369722332e-1 5.098948357725e-1 4.635991691428e-1 7.486141409839e-1 4.659318070298e-1 5.006334176272e-1 1.886844352732e-1 4.804157012595e-1 4.786028105707e-2 3.376255595046e-2 6.959742209482e-3 2.706626430958e-2 4.632776567805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984658065172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934427327165e-1 5.840766887973e-1 4.093961244070e-1 5.749951257200e-1 3.978154505294e-1 5.037347452563e-1 2.930390050723e-1 5.481774884816e-1 5.413900791569e-2 5.295903049507e-2 6.341209756604e-2 6.253179171731e-2 4.693877649738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996290349334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052607276021e-1 5.780604860382e-1 4.126051557948e-1 5.927305914589e-1 3.965770199445e-1 5.033607536228e-1 2.916226863737e-1 5.376234796730e-1 5.615010858165e-2 5.755370816375e-2 6.004708142427e-2 5.694614452770e-2 4.775240612866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017775322529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010925570398e-1 5.039816757406e-1 4.611428087712e-1 7.492625345422e-1 4.867602101778e-1 4.987974902039e-1 1.947520389553e-1 4.617061295651e-1 4.697380419767e-2 3.196622661388e-2 8.675545996700e-3 2.742192964767e-2 4.524237107767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994157762337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836367735516e-1 5.162142961923e-1 4.517069409958e-1 7.579445884049e-1 4.452997556290e-1 4.996377609812e-1 1.740343484730e-1 5.052534090136e-1 4.712521601223e-2 3.121413341208e-2 2.798445183275e-3 3.224884168678e-2 4.704325280129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993427906653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794024222945e-1 5.178210456993e-1 4.381307566668e-1 7.522981241842e-1 4.516373986346e-1 5.064778779522e-1 1.812696556879e-1 5.028261728675e-1 4.604532034137e-2 3.294937238104e-2 3.345073676596e-3 3.272238207101e-2 4.850230419590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994737128241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812869287185e-1 5.177548569276e-1 4.420112805705e-1 7.523281336497e-1 4.552500877497e-1 5.032049021183e-1 1.781654240690e-1 5.010213845347e-1 4.573124572856e-2 3.324099127168e-2 3.391214168899e-3 3.263548575588e-2 4.871519297830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994571859705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799472497486e-1 5.177007509912e-1 4.496278080081e-1 7.554840067226e-1 4.442122151199e-1 5.054983306724e-1 1.766842545201e-1 5.012084571925e-1 4.811267494597e-2 3.365980387126e-2 2.705630624313e-3 3.321105030835e-2 4.651962697965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994321554879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839559115630e-1 5.158530322636e-1 4.505997590655e-1 7.608413090648e-1 4.459443066231e-1 4.971868195199e-1 1.724774607330e-1 5.063010111251e-1 4.652590917729e-2 3.202123407883e-2 2.381370685006e-3 3.259600356080e-2 4.763742741896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995545013858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822026091927e-1 5.167883485995e-1 4.459424506601e-1 7.609880839926e-1 4.494937050026e-1 5.056902548820e-1 1.716533988174e-1 5.019947593554e-1 4.748882543191e-2 3.228260986824e-2 1.815284771208e-3 3.207123284819e-2 4.713345043592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994628168908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812169959095e-1 5.166658063868e-1 4.491293136832e-1 7.577394930758e-1 4.470945030207e-1 5.021994483623e-1 1.764992012108e-1 5.008890994014e-1 4.769935874459e-2 3.289760160117e-2 2.438357146902e-3 3.357468435322e-2 4.658430601205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018931390540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986820687185e-1 5.075084127345e-1 4.796815550582e-1 7.574174150398e-1 4.510434987465e-1 4.660019455716e-1 1.835711639530e-1 5.131513062751e-1 4.538151169833e-2 2.530180774942e-2 5.645321523441e-3 3.657734725933e-2 4.896803621267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997083883301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780416666222e-1 5.186963554231e-1 4.447419467766e-1 7.539348395945e-1 4.477812911822e-1 5.067355767912e-1 1.791205188025e-1 5.032644718027e-1 4.817897899821e-2 3.357903560800e-2 2.699449228686e-3 3.373710027383e-2 4.657265219726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995234897019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819334970603e-1 5.166055909351e-1 4.495777255214e-1 7.589638754541e-1 4.430754556889e-1 5.025218352026e-1 1.752106221836e-1 5.035742519216e-1 4.802432660899e-2 3.370703672216e-2 2.444397273560e-3 3.303966115584e-2 4.655662129108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019675699162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988556504328e-1 5.070516641746e-1 4.516271693017e-1 7.591997463209e-1 4.819093034280e-1 5.012962322417e-1 1.839027281092e-1 4.743467454446e-1 4.729197656655e-2 3.358562936296e-2 5.911798685718e-3 2.773589082614e-2 4.696116426762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993592954500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984656985348e-1 5.833801688987e-1 3.913075198335e-1 5.878558584341e-1 4.087904849603e-1 5.378647162730e-1 2.914028127528e-1 5.112032230148e-1 4.932453269752e-2 6.275632511304e-2 5.992255966400e-2 5.634351767740e-2 5.497553664560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996419233054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755390498780e-1 5.197306718732e-1 4.496411282807e-1 7.563160543071e-1 4.431565633454e-1 4.991164487376e-1 1.809319912699e-1 5.057433977866e-1 4.753602398999e-2 3.381578058303e-2 2.597476767864e-3 3.520018236234e-2 4.709446387207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008379110384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881074142245e-1 5.142077601207e-1 4.704391236610e-1 7.563927816293e-1 4.418620569164e-1 4.711093322008e-1 1.823887356679e-1 5.221792073127e-1 4.589683982467e-2 2.549382795491e-2 5.668675886403e-3 3.543385898291e-2 4.919949600157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974185828582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937148602997e-1 5.876875924387e-1 3.957262166004e-1 5.793837493495e-1 3.850342323783e-1 5.461165566908e-1 2.820658606176e-1 5.265362050874e-1 5.044743384814e-2 5.637556021166e-2 6.217183093012e-2 5.744393734748e-2 5.148179278239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036421973844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162587959946e-1 4.973901007818e-1 4.746824132852e-1 7.697339380999e-1 4.713505466500e-1 4.699639311829e-1 1.818744172618e-1 4.950398354691e-1 4.622298811555e-2 2.682823969961e-2 9.246289737102e-3 2.944035583247e-2 4.839012173431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021050174740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958801721183e-1 5.087471372582e-1 4.485874199647e-1 7.688679442216e-1 4.690371371302e-1 4.996106447765e-1 1.753688209518e-1 4.894565424996e-1 4.720426378546e-2 3.613026375507e-2 5.101178675364e-3 2.915291480486e-2 4.790573479778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006385698675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823577616482e-1 5.142751832297e-1 4.440595098876e-1 7.741481232426e-1 4.540088408361e-1 4.998074487564e-1 1.722699833958e-1 4.994796046072e-1 4.667093420899e-2 3.436045181677e-2 1.662781159952e-3 3.558748177161e-2 4.769759411424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000008791504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796495272609e-1 5.165603836452e-1 4.481682976913e-1 7.531988184895e-1 4.550088003152e-1 4.977793437524e-1 1.828585584993e-1 4.989147903087e-1 4.664216239207e-2 3.509904237364e-2 3.064683835346e-3 3.564095352713e-2 4.742342941298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992557624206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778829573298e-1 5.195924943193e-1 4.463187801382e-1 7.511219129543e-1 4.436886552440e-1 5.083079240593e-1 1.792989729660e-1 5.005662409131e-1 4.918136999040e-2 3.376780629214e-2 2.527195078834e-3 3.416523430868e-2 4.613808061147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984876644517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899022935851e-1 5.864525603996e-1 3.845302941383e-1 5.921168237068e-1 3.922627093203e-1 5.467204147191e-1 2.892244065751e-1 5.210410984832e-1 5.043607192623e-2 6.191728817290e-2 5.889491151499e-2 5.617338077604e-2 5.520439119884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980770733512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955860044526e-1 5.853496240568e-1 3.953028922156e-1 5.786020350194e-1 3.934361966475e-1 5.434289618235e-1 2.895286086394e-1 5.199773493380e-1 5.031802634760e-2 5.803696037138e-2 6.432095504596e-2 5.552271482217e-2 5.136040473214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014593924923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932564601315e-1 5.108731330070e-1 4.772797927925e-1 7.602531980406e-1 4.473324749879e-1 4.648420536954e-1 1.825728153773e-1 5.173325275937e-1 4.588260874183e-2 2.507164830028e-2 5.938205819490e-3 3.527686580583e-2 4.868214062980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996427856717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803033037474e-1 5.173239628722e-1 4.480710527691e-1 7.554528872677e-1 4.479110985694e-1 5.029386681035e-1 1.780791725553e-1 5.025689241303e-1 4.780165722234e-2 3.308293733826e-2 2.539570781185e-3 3.373877641345e-2 4.661584494693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298110002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793722013271e-1 5.184088833481e-1 4.414015108707e-1 7.566831124615e-1 4.439571379920e-1 5.079774146290e-1 1.763158451807e-1 5.093389721620e-1 4.717131643145e-2 3.291789287086e-2 2.067097051173e-3 3.337723223359e-2 4.830949344402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010930459104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919300202899e-1 5.108373229936e-1 4.431918935623e-1 7.526530076222e-1 4.725540235244e-1 5.109935199257e-1 1.849643697405e-1 4.826330292060e-1 4.774754307792e-2 3.313021895478e-2 5.596823225049e-3 2.785184359970e-2 4.684684338223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995286572570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802390135082e-1 5.177367122096e-1 4.507525080346e-1 7.548344758326e-1 4.412964131526e-1 5.058069412567e-1 1.768323440061e-1 5.035570471609e-1 4.833286123977e-2 3.340176671758e-2 2.765226669134e-3 3.328566025174e-2 4.644560253016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994141748953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835557628024e-1 5.167070015489e-1 4.431635859192e-1 7.500171811346e-1 4.562966007741e-1 5.006225989289e-1 1.803511816477e-1 5.002700705570e-1 4.539697238773e-2 3.282412300245e-2 3.960574411978e-3 3.243981523276e-2 4.853628060541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977331692553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942994449994e-1 5.858777741875e-1 4.320468079793e-1 5.480750851974e-1 3.888859378956e-1 4.951455170733e-1 2.980472746338e-1 5.574673255299e-1 5.002795232460e-2 4.364103435461e-2 7.264657109268e-2 6.466066759249e-2 4.651029969214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018045999084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937281460589e-1 5.113611416143e-1 4.665489053339e-1 7.551774507887e-1 4.697181441882e-1 4.957628655649e-1 1.849172293031e-1 4.793847582654e-1 4.739470474109e-2 3.219545627045e-2 7.305553850446e-3 2.779156092661e-2 4.676008217817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998505151024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777904163843e-1 5.192854748839e-1 4.460249450753e-1 7.594652759667e-1 4.449683729586e-1 5.050131352677e-1 1.751285992540e-1 5.066647470172e-1 4.768910699076e-2 3.430124534120e-2 2.013663500905e-3 3.259981888653e-2 4.756034949707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002001816451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816815282443e-1 5.154176220475e-1 4.528901609329e-1 7.615231761886e-1 4.431450113875e-1 5.004122749206e-1 1.795241943932e-1 5.029340621520e-1 4.776711341935e-2 3.431862569186e-2 3.067479256756e-3 3.307650118921e-2 4.624406662696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995498219420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791125138006e-1 5.174941663151e-1 4.416988686685e-1 7.533917036284e-1 4.535860527169e-1 5.068602350467e-1 1.806761717556e-1 4.971771595919e-1 4.738295860123e-2 3.533680207189e-2 3.302842673203e-3 3.259314023367e-2 4.688560431595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019796198151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968462957256e-1 5.067900509934e-1 4.640601134290e-1 7.697536728175e-1 4.509578305269e-1 5.023485461689e-1 1.778379662629e-1 4.879717145513e-1 4.952213384627e-2 3.333853269864e-2 5.602424292477e-3 2.897839792025e-2 4.578851891835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002169841136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832860450469e-1 5.158749125892e-1 4.532765596475e-1 7.633122218112e-1 4.408024897035e-1 5.061555434852e-1 1.716937415647e-1 5.018729732155e-1 4.946246564738e-2 3.664817130873e-2 1.697840839914e-3 3.264587172602e-2 4.544100454976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997489871808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768687050490e-1 5.190779812521e-1 4.484129711126e-1 7.570956846791e-1 4.484489684291e-1 4.995699345073e-1 1.767130423044e-1 5.060261947416e-1 4.671401013963e-2 3.518435914330e-2 2.689263164732e-3 3.293298210500e-2 4.775577517989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015815797589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923017024581e-1 5.109047542121e-1 4.471201144899e-1 7.579315818715e-1 4.792050824762e-1 5.076050397031e-1 1.824182264235e-1 4.768139986169e-1 4.776841112736e-2 3.378331702168e-2 5.849911887389e-3 2.710922275366e-2 4.700443454790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998698428892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818985644058e-1 5.168191416866e-1 4.445654625379e-1 7.627943721296e-1 4.491109109698e-1 5.023445645505e-1 1.736321162066e-1 5.039969625272e-1 4.665442550476e-2 3.345030678878e-2 1.894564112753e-3 3.340811099686e-2 4.812892647515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998084043487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831772404025e-1 5.153552834118e-1 4.438206074578e-1 7.644684324080e-1 4.516230745648e-1 5.025453020644e-1 1.723670647985e-1 5.024547104215e-1 4.670889624834e-2 3.304831504387e-2 2.151687601951e-3 3.295020994143e-2 4.741321912220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998071053338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804606815388e-1 5.170278862281e-1 4.472330792337e-1 7.551698930373e-1 4.428680293513e-1 5.034341469153e-1 1.797166777283e-1 5.083518246817e-1 4.748844132944e-2 3.179284547925e-2 2.833821234950e-3 3.452820866036e-2 4.716551791994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987659814903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932416656414e-1 5.858343929457e-1 3.977570666172e-1 5.939141702716e-1 3.819751608488e-1 5.403975045623e-1 2.881499911448e-1 5.235885335626e-1 5.154982400056e-2 5.867092183335e-2 5.797333248939e-2 6.062016445833e-2 5.398708652743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974078648152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945256628181e-1 5.863678405064e-1 3.784884203832e-1 5.795741660221e-1 4.021687404487e-1 5.518065120440e-1 2.832655072766e-1 5.216925249915e-1 4.830379028678e-2 6.107322412488e-2 6.366338392290e-2 5.041012132250e-2 5.273875400413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015206922860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918729654892e-1 5.101156010572e-1 4.617456661357e-1 7.688292575049e-1 4.489887322694e-1 4.803384894827e-1 1.761266583421e-1 5.162858285978e-1 4.646120422678e-2 2.655090737647e-2 4.130937273095e-3 3.430392959369e-2 4.945674551122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995897418720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768723754134e-1 5.188800435377e-1 4.522437923697e-1 7.523227963889e-1 4.428767672948e-1 4.983471208471e-1 1.802811809902e-1 5.076123538823e-1 4.733579270856e-2 3.479279461656e-2 2.870762911527e-3 3.453573441526e-2 4.692590334419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021804854126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997758092115e-1 5.063328026033e-1 4.613021243763e-1 7.657777589030e-1 4.566632953541e-1 4.804254340876e-1 1.764932711759e-1 5.113935689966e-1 4.626424484509e-2 2.678081020162e-2 3.787234999742e-3 3.688273031835e-2 4.992576905262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016007523597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964510253365e-1 5.085498176198e-1 4.423393903325e-1 7.664437244588e-1 4.675839169435e-1 5.112954859176e-1 1.755181516864e-1 4.855767940654e-1 4.888327073136e-2 3.349037446670e-2 3.444497226332e-3 2.942127378815e-2 4.700980102431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998074968858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791079109020e-1 5.175691908500e-1 4.497701411224e-1 7.615703454217e-1 4.400943309535e-1 5.053389274565e-1 1.761213688891e-1 5.044633388713e-1 4.852394097543e-2 3.435819127314e-2 2.160823532154e-3 3.285590782135e-2 4.614055078946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997965873727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791597565149e-1 5.177338235821e-1 4.403294521064e-1 7.630333240272e-1 4.480575815029e-1 5.055898045169e-1 1.722743715153e-1 5.079001995862e-1 4.683042642840e-2 3.464035379133e-2 1.697449289930e-3 3.263139894210e-2 4.808793192374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984706878365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.866809867343e-1 5.864116416263e-1 4.029341879396e-1 5.883215547625e-1 3.839199396527e-1 5.343129187624e-1 2.975049126379e-1 5.201963798863e-1 5.181992459622e-2 5.926091527795e-2 5.890869077892e-2 6.034074035722e-2 5.409408535283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014034397073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967967503949e-1 5.076379245518e-1 4.510048369078e-1 7.549240929949e-1 4.669073137757e-1 5.029827882150e-1 1.839709771749e-1 4.870642642377e-1 4.751868167055e-2 3.302021457018e-2 5.160616528632e-3 2.952305636370e-2 4.752287968704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992635098436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771279303974e-1 5.196289130538e-1 4.418605139684e-1 7.537656824713e-1 4.446298744568e-1 5.087308649759e-1 1.782250603302e-1 5.053836158878e-1 4.804792011646e-2 3.327176136683e-2 2.563322163780e-3 3.264996191407e-2 4.674967733306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992845814508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764629698824e-1 5.187839458614e-1 4.509815229963e-1 7.527724688617e-1 4.358523533105e-1 5.012889218212e-1 1.809958153667e-1 5.124090535336e-1 4.782701700091e-2 3.231628854038e-2 2.817454718625e-3 3.353157890858e-2 4.680642370599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017146561032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971603437758e-1 5.077221923196e-1 4.463027546152e-1 7.512838074034e-1 4.814070131940e-1 5.071397258543e-1 1.898072019993e-1 4.749300832829e-1 4.713164492198e-2 3.373833207474e-2 7.212532097126e-3 2.645745615136e-2 4.685347334240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977314009101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891887950436e-1 5.867323567083e-1 3.830998327164e-1 5.676132779614e-1 4.112910630694e-1 5.476866025853e-1 2.982909465106e-1 5.138566177916e-1 4.822069178969e-2 6.168207004980e-2 6.687879995544e-2 5.109747108928e-2 5.167548383019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015306929747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934674558810e-1 5.100233928943e-1 4.639997032621e-1 7.609151067864e-1 4.456172241604e-1 4.811037709521e-1 1.788516847853e-1 5.191909774190e-1 4.659665834184e-2 2.633582985367e-2 4.744854686662e-3 3.559366080397e-2 4.886660992078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997185932455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795028124790e-1 5.183747825033e-1 4.426879026519e-1 7.559844925053e-1 4.422562546224e-1 5.072192258137e-1 1.793177373771e-1 5.053535742543e-1 4.821566098520e-2 3.329817579723e-2 2.847632973697e-3 3.500830009385e-2 4.711938039828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994133761944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791365206829e-1 5.183394306785e-1 4.453171987859e-1 7.599888072202e-1 4.483919588569e-1 5.060081740529e-1 1.726752354141e-1 5.030106363039e-1 4.741986612170e-2 3.228960544343e-2 1.972942090490e-3 3.247120748306e-2 4.711217880981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999775512787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820554892780e-1 5.164450371925e-1 4.508107480219e-1 7.566392727551e-1 4.482518168988e-1 4.984978559530e-1 1.798667354268e-1 5.037610904982e-1 4.661292012434e-2 3.239806459963e-2 3.285359193049e-3 3.345578446831e-2 4.769533837688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999254694790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825191157553e-1 5.156953544783e-1 4.544460347779e-1 7.540996560034e-1 4.437822552004e-1 4.949138479335e-1 1.810395841006e-1 5.072747167550e-1 4.719621640618e-2 3.220612052380e-2 3.912348874145e-3 3.510009108070e-2 4.706935290034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018006741853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987765683509e-1 5.062162672420e-1 4.887487581312e-1 7.451381816390e-1 4.498432505284e-1 4.556592057878e-1 1.953832432180e-1 5.168814467370e-1 4.482325310129e-2 2.439415063510e-2 8.126022863229e-3 3.618077935982e-2 4.783561425943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992372579920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804587665929e-1 5.178784611296e-1 4.410494111758e-1 7.507213569378e-1 4.491704149954e-1 5.031868151660e-1 1.789434547275e-1 5.061716291350e-1 4.598180798803e-2 3.265383087720e-2 2.862444889943e-3 3.429559694039e-2 4.899858936468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995762799135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814927825466e-1 5.172222737952e-1 4.500683743904e-1 7.612384759400e-1 4.445314850178e-1 5.023639355105e-1 1.718642168846e-1 5.053660473868e-1 4.762474449856e-2 3.193364330471e-2 2.181622910751e-3 3.292986007713e-2 4.694533687231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997614890463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832249374578e-1 5.151757691734e-1 4.545393242262e-1 7.564824220104e-1 4.483642839641e-1 4.967329959353e-1 1.793859807788e-1 5.004557347441e-1 4.747475134972e-2 3.152529896409e-2 3.790534184890e-3 3.428325280239e-2 4.617960487237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997299998923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836977044333e-1 5.156307336577e-1 4.485758488611e-1 7.565686269863e-1 4.478413313577e-1 4.994680195950e-1 1.784740464867e-1 5.051292269970e-1 4.680865662512e-2 3.098217980448e-2 3.733146721751e-3 3.319999766896e-2 4.719047972798e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997417269841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213678987799e0 4.012514072821e-1 1.175182467086e0 1.139832607719e0 1.872696220815e0 1.410225195412e-1 7.582266687486e-2 -6.981396254053e-2 5.257760786128e-3 1.669592866870e-2 1.258076104581e-2 9.582133825575e-3 3.627770938154e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995166673853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219202891812e0 3.978461130181e-1 1.695212633485e0 1.131042578381e0 1.357203066113e0 -1.524284209133e-2 7.384670860779e-2 8.868042835659e-2 4.048279355566e-3 1.117702477122e-2 1.257651981195e-2 1.470306479471e-2 4.870207437278e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982014207594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199042527741e0 4.097798587483e-1 1.696936547025e0 1.128243133061e0 1.340376654735e0 -1.194597186581e-2 7.576346767919e-2 9.615070512708e-2 3.879335047799e-3 1.139845676484e-2 1.281858735613e-2 1.501807230296e-2 4.552833871119e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990593287729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203911017251e0 4.065768291290e-1 1.161512793437e0 1.142447388251e0 1.871922366710e0 1.463411057215e-1 7.731975201042e-2 -6.745828860941e-2 5.091648266940e-3 1.728020656004e-2 1.245138367731e-2 9.792310093251e-3 3.404775230702e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995441288125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226157245358e0 3.945890627577e-1 1.695453984228e0 1.137263026235e0 1.346544905867e0 -1.479585401128e-2 7.494542650150e-2 8.824360071655e-2 3.999998559077e-3 1.107571532201e-2 1.252836996606e-2 1.468649515020e-2 4.749311474548e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988858859223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208400898654e0 4.038547290968e-1 1.691097385492e0 1.128997570134e0 1.349732640108e0 -1.131982798484e-2 7.590107622401e-2 9.430312385264e-2 4.186158810188e-3 1.124143421531e-2 1.285697663399e-2 1.477983818624e-2 4.826855801130e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996881563105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230131063367e0 3.928831121825e-1 1.171133829848e0 1.144183437591e0 1.866811849231e0 1.389775659041e-1 7.339390896258e-2 -6.747704581285e-2 5.085765602525e-3 1.615984004483e-2 1.270955735228e-2 9.040211490054e-3 3.848467342436e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992286575302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216432354791e0 4.017537910003e-1 1.662510423295e0 1.125179518508e0 1.389061921245e0 -5.640453833645e-3 7.629696380569e-2 7.881939494024e-2 3.771247359410e-3 1.142382643382e-2 1.249473665179e-2 1.540519409397e-2 4.777657012018e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.948842023724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.155738533234e0 4.333442151182e-1 1.116564992344e0 1.114405215144e0 1.839417974283e0 1.930604113540e-1 8.825184327056e-2 -4.388365123272e-2 5.387664480227e-3 1.745828562544e-2 1.527498144075e-2 9.565748916645e-3 4.255809746036e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983373323487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202584996307e0 4.087078701431e-1 1.667729882896e0 1.128227204561e0 1.362623972580e0 -4.276446797911e-3 7.951658632015e-2 8.971694835085e-2 4.035630961310e-3 1.143469025544e-2 1.253401259863e-2 1.555578309284e-2 4.982192217798e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983379141410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208432729098e0 4.055861695637e-1 1.678157905713e0 1.120086225812e0 1.371661635460e0 -8.075557098621e-3 7.628307151267e-2 8.393256337187e-2 3.816065747636e-3 1.138976312332e-2 1.250630438458e-2 1.506901350950e-2 4.533251213159e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981098336871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199722023018e0 4.093791579394e-1 1.707946146682e0 1.115478090821e0 1.331911157830e0 -1.247700764349e-2 7.830823345318e-2 1.023316197598e-1 4.138647009365e-3 1.124008635006e-2 1.314639968320e-2 1.507773018395e-2 4.896051784211e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970522635724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188132106363e0 4.169249035638e-1 1.675470232088e0 1.117701230729e0 1.345930191309e0 -3.770309844531e-3 7.960302361442e-2 1.020031902777e-1 4.049406905511e-3 1.159257461897e-2 1.304106263138e-2 1.518350756378e-2 4.661515903217e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963733103527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173291747321e0 4.242864803280e-1 1.674832420448e0 1.113801456616e0 1.335791852005e0 9.312431496045e-4 8.132085013817e-2 1.101504523578e-1 4.068049618122e-3 1.155883698839e-2 1.374495629260e-2 1.518980691092e-2 4.764951354265e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004380432934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237702355455e0 3.884561303746e-1 1.693275855225e0 1.150235268378e0 1.358546882746e0 -1.787511550138e-2 6.983619962578e-2 7.805947610858e-2 3.904576190122e-3 1.095049249035e-2 1.212104849990e-2 1.437188245951e-2 4.795380883197e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978669212080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200400245321e0 4.088301213760e-1 1.154386716640e0 1.127003385686e0 1.852824158760e0 1.602990864107e-1 8.050065548207e-2 -5.472543793239e-2 5.319379208879e-3 1.686180292188e-2 1.361647056991e-2 9.216350575086e-3 4.136277062188e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984862380231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209851401272e0 4.037431425821e-1 1.170983754779e0 1.130049844418e0 1.854390649329e0 1.525589951090e-1 7.600462387855e-2 -6.089395628854e-2 5.260299317483e-3 1.644957925753e-2 1.325996276404e-2 9.224222870004e-3 3.979860942124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964151314372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173770893454e0 4.235929716149e-1 1.667435922153e0 1.127518242227e0 1.328118816177e0 3.234290996782e-3 8.056465896747e-2 1.103928277054e-1 4.267361251406e-3 1.160735721124e-2 1.366404960343e-2 1.512905835125e-2 4.854864658172e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.128681656781e-2" y3="-1.079983682118e-2" z3="2.506235069543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190384351228e0" y3="6.970215000511e-1" z3="-1.077263244044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153885439402e0" y3="2.143893250123e0" z3="-3.617638869357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.399630735864e-2" y3="2.892979554834e0" z3="4.046032675662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517376938446e0" y3="-1.120332973677e-3" z3="5.970873672135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270316082549e0" y3="6.826682736337e-1" z3="-2.370840383891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278317005569e0" y3="2.196311488690e0" z3="-1.701992509575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518707991520e0" y3="2.872039772814e0" z3="1.381821779596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952669306194e0" y3="1.948896400371e-2" z3="2.934937623948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711298924852e0" y3="7.240134791897e-1" z3="-2.742732170781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689340486503e0" y3="2.147250247210e0" z3="-3.387295012542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910207910173e0" y3="2.894154951350e0" z3="-2.381459987711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379012353798e0" y3="-1.432026824050e-2" z3="-4.620011324959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183373348334e0" y3="6.903693463060e-1" z3="-1.257228856834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217323870866e0" y3="2.141812315715e0" z3="-3.605048832797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402772650589e0" y3="2.874126323860e0" z3="4.386339596610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881579208583e0" y3="-1.654973235177e-2" z3="1.148345129353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650312294041e0" y3="6.858262393838e-1" z3="-2.221611159064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661619357809e0" y3="2.188476428914e0" z3="-7.470537988425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865858201213e0" y3="2.853928442320e0" z3="3.839597550712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230247590154e1" y3="-1.047006692245e-2" z3="2.303355194751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106589001580e1" y3="7.008412686309e-1" z3="2.351331474205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106557170551e1" y3="2.138858356337e0" z3="3.679421108161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227564267705e1" y3="2.862834862735e0" z3="3.955425135763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471758627715e1" y3="1.724758265050e-2" z3="-4.399685593625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351542925614e1" y3="6.946148743232e-1" z3="1.115187250562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346902494178e1" y3="2.150150507016e0" z3="-5.790031137225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473952149095e1" y3="2.904742995900e0" z3="-1.511430426852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723967805983e1" y3="-2.789096578631e-2" z3="-3.618502200055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593426122674e1" y3="7.397640167615e-1" z3="-4.135748436580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599114926275e1" y3="2.170634627031e0" z3="-1.616232374166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719104093990e1" y3="2.837895656671e0" z3="-9.225228198672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969301747270e1" y3="2.697331770203e-2" z3="-1.064379942729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846541447838e1" y3="7.405399787979e-1" z3="-1.670621720441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842416663892e1" y3="2.118008048259e0" z3="-1.746975438233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965825960533e1" y3="2.881720005634e0" z3="-3.050429633992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.562557428699e-2" y3="4.243479977451e0" z3="3.262687047941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234850939156e0" y3="4.954401230188e0" z3="3.533240718212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230655073930e0" y3="6.381196720020e0" z3="5.224281721400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.953777674598e-4" y3="7.092018788741e0" z3="5.708828312936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496869330045e0" y3="4.272849642917e0" z3="3.666155685851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256134060666e0" y3="4.975405837745e0" z3="4.706978832509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243206014096e0" y3="6.373912808661e0" z3="5.510477473103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477091984071e0" y3="7.110191253798e0" z3="4.231497873431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935981970342e0" y3="4.286139824150e0" z3="1.797766277217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722092275798e0" y3="4.976691468252e0" z3="3.798882938469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731116278636e0" y3="6.400422494735e0" z3="3.501343010045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926807645934e0" y3="7.069025120496e0" z3="9.323846564476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388421628274e0" y3="4.239411303209e0" z3="2.583402521928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151839343297e0" y3="4.960978900315e0" z3="2.364207054055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164663410975e0" y3="6.381982304184e0" z3="1.750691989669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390203497890e0" y3="7.049976368964e0" z3="8.962939531717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845352638962e0" y3="4.255637604841e0" z3="5.532184839235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613531535736e0" y3="4.955128510124e0" z3="4.460700593580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609112986762e0" y3="6.361410032498e0" z3="3.227662953908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849818167004e0" y3="7.052189941579e0" z3="2.902591840831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229745515326e1" y3="4.257368108626e0" z3="5.327700351890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107391252645e1" y3="4.970737684223e0" z3="6.292292239404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105697781823e1" y3="6.391487254240e0" z3="5.063688432832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230468095847e1" y3="7.118875757202e0" z3="4.200838025185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475330363892e1" y3="4.307590901673e0" z3="2.410169097745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354477423053e1" y3="4.986024718010e0" z3="4.606116815012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354258952324e1" y3="6.398676986286e0" z3="4.976394979164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477198009621e1" y3="7.099933361973e0" z3="3.791416182394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721934248932e1" y3="4.270630323830e0" z3="4.849457144045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598479293599e1" y3="4.989832594665e0" z3="1.890093968112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597743500645e1" y3="6.389242197068e0" z3="2.538801682326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718699175433e1" y3="7.130380533054e0" z3="-4.871784712981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967768262317e1" y3="4.272985024651e0" z3="1.289070063077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843586348217e1" y3="4.939207859978e0" z3="1.386098135882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848481245927e1" y3="6.385838794129e0" z3="-1.024385225434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968904701702e1" y3="7.106924017769e0" z3="3.681201509647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.573508663639e-2" y3="8.491233509681e0" z3="4.159248110241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223923238805e0" y3="9.223163754824e0" z3="3.835946776158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225664348050e0" y3="1.065678681533e1" z3="2.566718196586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.039503211598e-2" y3="1.137846237384e1" z3="5.025856383898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454780834491e0" y3="8.474700571021e0" z3="2.190769427068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200944114086e0" y3="9.165549746713e0" z3="2.362483263635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217784132009e0" y3="1.063735141675e1" z3="-2.097370825697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488478383085e0" y3="1.135805056140e1" z3="-2.236502429229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897931714689e0" y3="8.455992891317e0" z3="-3.609632303023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630615105320e0" y3="9.202421142454e0" z3="-2.456347916518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685141020064e0" y3="1.065386764051e1" z3="-3.482507670719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912583061099e0" y3="1.133797367815e1" z3="1.042876230290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415866592596e0" y3="8.471808511910e0" z3="-2.411293091220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156197697732e0" y3="9.231933946617e0" z3="-4.111849940974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150845714555e0" y3="1.064780060238e1" z3="-2.025258922635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360544355812e0" y3="1.131690178500e1" z3="1.546970705124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838713062035e0" y3="8.451507227872e0" z3="-1.399493358240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620165667458e0" y3="9.221467698164e0" z3="4.108547637135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611564556558e0" y3="1.059368451826e1" z3="1.125119352552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857818844855e0" y3="1.131208667486e1" z3="1.438215467136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232284345501e1" y3="8.454040529700e0" z3="6.217365046048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111183237453e1" y3="9.192097666110e0" z3="-2.816445951548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108288579765e1" y3="1.064389466379e1" z3="-3.759444052274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228719297023e1" y3="1.134634553719e1" z3="3.116102653920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479648663253e1" y3="8.498154946689e0" z3="1.224165748148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355930461852e1" y3="9.125150992986e0" z3="-2.360914203728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353995923302e1" y3="1.068724577029e1" z3="-2.996439987594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477660864226e1" y3="1.138170795211e1" z3="-2.409244781588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721573355380e1" y3="8.560982941817e0" z3="2.021253498457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598746909672e1" y3="9.240045413183e0" z3="9.879161578694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599132641774e1" y3="1.066813490334e1" z3="1.507759078055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722753968024e1" y3="1.134321967752e1" z3="1.159931151651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966465000157e1" y3="8.513823225065e0" z3="3.867598884385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842821778354e1" y3="9.233377643654e0" z3="3.080043103640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843085913722e1" y3="1.065900682331e1" z3="2.937296481359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967510047457e1" y3="1.136753595720e1" z3="2.880680169518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.292623564071e-3" y3="1.275885676796e1" z3="-3.602618731129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203219512550e0" y3="1.350276605967e1" z3="1.249682205095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224672687151e0" y3="1.491073143169e1" z3="5.481903372277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.768346297787e-2" y3="1.564613895381e1" z3="-3.213109679739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493125099641e0" y3="1.275377052156e1" z3="4.273244216382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257844793538e0" y3="1.345162195634e1" z3="-3.042456798249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278875117322e0" y3="1.493042435550e1" z3="-3.573890867462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488572063843e0" y3="1.562933198226e1" z3="8.827948374837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911126902243e0" y3="1.274878026755e1" z3="2.834088615288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688776054385e0" y3="1.346495083717e1" z3="2.082097053043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680915430149e0" y3="1.490313735673e1" z3="2.479678944628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912244227756e0" y3="1.560166944054e1" z3="3.556230941604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372551452725e0" y3="1.273719512099e1" z3="3.232334108200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147117736151e0" y3="1.345314815118e1" z3="3.691077740601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150851837359e0" y3="1.487262298552e1" z3="3.683792904324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378935359549e0" y3="1.554860581355e1" z3="2.574219832709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848734615377e0" y3="1.272272955514e1" z3="2.322324407358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600697519346e0" y3="1.344073600573e1" z3="2.912111570323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583725643158e0" y3="1.484502907440e1" z3="2.181269567555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806932026216e0" y3="1.557302605408e1" z3="-1.492504550927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229658714412e1" y3="1.273787332733e1" z3="2.513336300078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106759983385e1" y3="1.341283692697e1" z3="2.311826633941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109354611894e1" y3="1.483075906743e1" z3="-9.078976957483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233402764317e1" y3="1.556619920224e1" z3="5.885072715231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473164835036e1" y3="1.277892921612e1" z3="1.603247380441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352941688341e1" y3="1.346760017921e1" z3="2.670788157799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352338093425e1" y3="1.490429131181e1" z3="2.398015542118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477158922586e1" y3="1.563613029465e1" z3="3.088367278987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725742984288e1" y3="1.278497779704e1" z3="-7.927264730489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596779432057e1" y3="1.353331267884e1" z3="-2.471112317522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599734943767e1" y3="1.494753304888e1" z3="3.280084797890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721996904952e1" y3="1.562855975859e1" z3="3.954007797739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968568613316e1" y3="1.279132879483e1" z3="2.547458437574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847986049462e1" y3="1.351150400642e1" z3="2.340988585633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846441199329e1" y3="1.490781495929e1" z3="3.256788213132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969371231446e1" y3="1.561790164671e1" z3="2.725096128048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.391674705843e-4" y3="1.710823367839e1" z3="-9.292052117057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231437934804e0" y3="1.777558083754e1" z3="3.110006693189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218279135640e0" y3="1.918807796034e1" z3="3.254705812738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.021787314477e-2" y3="1.988083436761e1" z3="2.360715654521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473035424407e0" y3="1.703115612960e1" z3="2.460552326346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267885687681e0" y3="1.777710099095e1" z3="1.779354099184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264376144214e0" y3="1.916062770283e1" z3="2.662385241543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505492920514e0" y3="1.987269020435e1" z3="2.661517058467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902750594065e0" y3="1.700528987115e1" z3="3.335328311306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704428090732e0" y3="1.773282745263e1" z3="3.714438830295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718539545081e0" y3="1.916147530267e1" z3="3.159370716675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946058665797e0" y3="1.987973521811e1" z3="2.043367332651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397889294630e0" y3="1.697660845828e1" z3="-7.772728768827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120358786746e0" y3="1.772900158234e1" z3="-1.210564012775e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162913096150e0" y3="1.917629095235e1" z3="1.656690686346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382976399271e0" y3="1.985196122223e1" z3="9.241317554544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848065986358e0" y3="1.703062854320e1" z3="3.373082801734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640638938693e0" y3="1.773221712335e1" z3="8.466861130755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629341932496e0" y3="1.913080904420e1" z3="9.800078466286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859072205616e0" y3="1.983353370412e1" z3="1.342316667740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230195434141e1" y3="1.698595202366e1" z3="-2.638919994728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105903547641e1" y3="1.771858115856e1" z3="-2.054394007223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108069092138e1" y3="1.912154229014e1" z3="9.761282443244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231182346028e1" y3="1.984760950155e1" z3="1.260160454290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479231633524e1" y3="1.703268651174e1" z3="2.242116202939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358550181977e1" y3="1.774178729524e1" z3="-1.799151853191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354332692735e1" y3="1.917950149666e1" z3="4.618408736037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475400210466e1" y3="1.987758654327e1" z3="3.433957461727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722460771830e1" y3="1.704695283080e1" z3="4.415019205601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599879477567e1" y3="1.774928044603e1" z3="3.203511241950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600346029388e1" y3="1.916351034977e1" z3="1.173187921742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721488714475e1" y3="1.984212483748e1" z3="5.987565582492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661510790e1" y3="1.705567730829e1" z3="3.657293625479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845260147541e1" y3="1.776296865527e1" z3="4.318296945119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844469043679e1" y3="1.917164956299e1" z3="2.822816797763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967115024226e1" y3="1.989364767763e1" z3="2.231074084795e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.298176386529e-1" y3="1.654446537015e1" z3="-1.452089727240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674015737242e0" y3="1.729850591878e1" z3="-1.296589033340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302973351095e1" y3="1.734422463304e1" z3="-1.474905435689e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383712749849e0" y3="1.415762341232e1" z3="-1.581984976702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042485657605e1" y3="1.511572638873e1" z3="-1.381915955004e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661494701881e1" y3="1.324564733902e1" z3="-1.304209430125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147625808813e0" y3="9.747838816371e0" z3="-1.350264626996e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906319299114e0" y3="8.847450035917e0" z3="-1.584855287874e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353386154002e1" y3="9.866549263722e0" z3="-1.477816171599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099052940999e0" y3="8.715192206014e0" z3="-1.543996082537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043520911566e1" y3="8.697933077064e0" z3="-1.468365996440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788371624655e1" y3="6.785159059809e0" z3="-1.279344706624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.771028230112e0" y3="2.631056076340e0" z3="-1.577988825623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535470583592e0" y3="2.632100957832e0" z3="-1.531588826543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393635209139e1" y3="2.620105869245e0" z3="-1.362235364808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284167806699e0" y3="1.474791436458e0" z3="-1.446321042540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768045190332e0" y3="1.527546694825e0" z3="-1.392154585223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656901950563e1" y3="2.487928870912e-1" z3="-1.619109815916e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-.0108,.0251;-1.1904,.697,-.1077;-1.1539,2.1439,-.3618;.034,2.893,.0405;2.5174,-.0011,.0597;1.2703,.6827,-.2371;1.2783,2.1963,-.1702;2.5187,2.872,.1382;4.9527,.0195,.0293;3.7113,.724,-.0274;3.6893,2.1473,-.0339;4.9102,2.8942,-.2381;7.379,-.0143,-.0462;6.1834,.6904,-.1257;6.2173,2.1418,-.3605;7.4028,2.8741,.0439;9.8816,-.0165,.1148;8.6503,.6858,-.2222;8.6616,2.1885,-.0747;9.8659,2.8539,.384;12.3025,-.0105,.2303;11.0659,.7008,.2351;11.0656,2.1389,.3679;12.2756,2.8628,.3955;14.7176,.0172,-.044;13.5154,.6946,.1115;13.469,2.1502,-.0579;14.7395,2.9047,-.1511;17.2397,-.0279,-.3619;15.9343,.7398,-.4136;15.9911,2.1706,-.1616;17.191,2.8379,-.0923;19.693,.027,-.0106;18.4654,.7405,-.1671;18.4242,2.118,-.1747;19.6583,2.8817,-.305;.0156,4.2435,.3263;-1.2349,4.9544,.3533;-1.2307,6.3812,.5224;-.0007,7.092,.5709;2.4969,4.2728,.3666;1.2561,4.9754,.4707;1.2432,6.3739,.551;2.4771,7.1102,.4231;4.936,4.2861,.1798;3.7221,4.9767,.3799;3.7311,6.4004,.3501;4.9268,7.069,.0932;7.3884,4.2394,.2583;6.1518,4.961,.2364;6.1647,6.382,.1751;7.3902,7.05,.0896;9.8454,4.2556,.5532;8.6135,4.9551,.4461;8.6091,6.3614,.3228;9.8498,7.0522,.2903;12.2975,4.2574,.5328;11.0739,4.9707,.6292;11.057,6.3915,.5064;12.3047,7.1189,.4201;14.7533,4.3076,.241;13.5448,4.986,.4606;13.5426,6.3987,.4976;14.772,7.0999,.3791;17.2193,4.2706,.0485;15.9848,4.9898,.189;15.9774,6.3892,.2539;17.187,7.1304,-.0487;19.6777,4.273,.1289;18.4359,4.9392,.1386;18.4848,6.3858,-.0102;19.689,7.1069,.3681;-.0257,8.4912,.4159;-1.2239,9.2232,.3836;-1.2257,10.6568,.2567;-.0204,11.3785,.0503;2.4548,8.4747,.2191;1.2009,9.1655,.0236;1.2178,10.6374,-.2097;2.4885,11.3581,-.0224;4.8979,8.456,-.361;3.6306,9.2024,-.2456;3.6851,10.6539,-.0348;4.9126,11.338,.1043;7.4159,8.4718,-.2411;6.1562,9.2319,-.4112;6.1508,10.6478,-.0203;7.3605,11.3169,.1547;9.8387,8.4515,-.1399;8.6202,9.2215,.0411;8.6116,10.5937,.1125;9.8578,11.3121,.1438;12.3228,8.454,.0622;11.1118,9.1921,-.2816;11.0829,10.6439,-.0376;12.2872,11.3463,.0312;14.7965,8.4982,.1224;13.5593,9.1252,-.2361;13.54,10.6872,-.2996;14.7766,11.3817,-.0241;17.2157,8.561,.2021;15.9875,9.24,.0988;15.9913,10.6681,.0151;17.2275,11.3432,.116;19.6647,8.5138,.3868;18.4282,9.2334,.308;18.4309,10.659,.2937;19.6751,11.3675,.2881;-.0073,12.7589,-.036;-1.2032,13.5028,.125;-1.2247,14.9107,.0548;-.0177,15.6461,-.3213;2.4931,12.7538,.0427;1.2578,13.4516,-.3042;1.2789,14.9304,-.3574;2.4886,15.6293,.0883;4.9111,12.7488,.2834;3.6888,13.465,.2082;3.6809,14.9031,.248;4.9122,15.6017,.3556;7.3726,12.7372,.3232;6.1471,13.4531,.3691;6.1509,14.8726,.3684;7.3789,15.5486,.2574;9.8487,12.7227,.2322;8.6007,13.4407,.2912;8.5837,14.845,.2181;9.8069,15.573,-.1493;12.2966,12.7379,.2513;11.0676,13.4128,.2312;11.0935,14.8308,-.0908;12.334,15.5662,.0589;14.7316,12.7789,.1603;13.5294,13.4676,.2671;13.5234,14.9043,.2398;14.7716,15.6361,.3088;17.2574,12.785,-.0793;15.9678,13.5333,-.0247;15.9973,14.9475,.328;17.22,15.6286,.3954;19.6857,12.7913,.2547;18.4799,13.5115,.2341;18.4644,14.9078,.3257;19.6937,15.6179,.2725;.0004,17.1082,-.0929;-1.2314,17.7756,.311;-1.2183,19.1881,.3255;.0202,19.8808,.2361;2.473,17.0312,.2461;1.2679,17.7771,.1779;1.2644,19.1606,.2662;2.5055,19.8727,.2662;4.9028,17.0053,.3335;3.7044,17.7328,.3714;3.7185,19.1615,.3159;4.9461,19.8797,.2043;7.3979,16.9766,-.0777;6.1204,17.729,-.0012;6.1629,19.1763,.1657;7.383,19.852,.0924;9.8481,17.0306,.0337;8.6406,17.7322,.0847;8.6293,19.1308,.098;9.8591,19.8335,.1342;12.302,16.986,-.2639;11.059,17.7186,-.0205;11.0807,19.1215,.0976;12.3118,19.8476,.126;14.7923,17.0327,.2242;13.5855,17.7418,-.1799;13.5433,19.1795,.0462;14.754,19.8776,.0343;17.2246,17.047,.4415;15.9988,17.7493,.3204;16.0035,19.1635,.1173;17.2149,19.8421,.0599;19.6866,17.0557,.3657;18.4526,17.763,.4318;18.4447,19.1716,.2823;19.6712,19.8936,.2231;-.1298,16.5445,-1.4521;6.674,17.2985,-1.2966;13.0297,17.3442,-1.4749;1.3837,14.1576,-1.582;10.4249,15.1157,-1.3819;16.6149,13.2456,-1.3042;1.1476,9.7478,-1.3503;6.9063,8.8475,-1.5849;13.5339,9.8665,-1.4778;4.0991,8.7152,-1.544;10.4352,8.6979,-1.4684;17.8837,6.7852,-1.2793;-1.771,2.6311,-1.578;5.5355,2.6321,-1.5316;13.9364,2.6201,-1.3622;1.2842,1.4748,-1.4463;8.768,1.5275,-1.3922;16.569,.2488,-1.6191;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="165">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.128681656781e-2" y3="-1.079983682118e-2" z3="2.506235069543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190384351228e0" y3="6.970215000511e-1" z3="-1.077263244044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153885439402e0" y3="2.143893250123e0" z3="-3.617638869357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.399630735864e-2" y3="2.892979554834e0" z3="4.046032675662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517376938446e0" y3="-1.120332973677e-3" z3="5.970873672135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270316082549e0" y3="6.826682736337e-1" z3="-2.370840383891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278317005569e0" y3="2.196311488690e0" z3="-1.701992509575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518707991520e0" y3="2.872039772814e0" z3="1.381821779596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952669306194e0" y3="1.948896400371e-2" z3="2.934937623948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711298924852e0" y3="7.240134791897e-1" z3="-2.742732170781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689340486503e0" y3="2.147250247210e0" z3="-3.387295012542e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910207910173e0" y3="2.894154951350e0" z3="-2.381459987711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379012353798e0" y3="-1.432026824050e-2" z3="-4.620011324959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183373348334e0" y3="6.903693463060e-1" z3="-1.257228856834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217323870866e0" y3="2.141812315715e0" z3="-3.605048832797e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402772650589e0" y3="2.874126323860e0" z3="4.386339596610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881579208583e0" y3="-1.654973235177e-2" z3="1.148345129353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650312294041e0" y3="6.858262393838e-1" z3="-2.221611159064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661619357809e0" y3="2.188476428914e0" z3="-7.470537988425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865858201213e0" y3="2.853928442320e0" z3="3.839597550712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230247590154e1" y3="-1.047006692245e-2" z3="2.303355194751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106589001580e1" y3="7.008412686309e-1" z3="2.351331474205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106557170551e1" y3="2.138858356337e0" z3="3.679421108161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227564267705e1" y3="2.862834862735e0" z3="3.955425135763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471758627715e1" y3="1.724758265050e-2" z3="-4.399685593625e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351542925614e1" y3="6.946148743232e-1" z3="1.115187250562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346902494178e1" y3="2.150150507016e0" z3="-5.790031137225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473952149095e1" y3="2.904742995900e0" z3="-1.511430426852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723967805983e1" y3="-2.789096578631e-2" z3="-3.618502200055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593426122674e1" y3="7.397640167615e-1" z3="-4.135748436580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599114926275e1" y3="2.170634627031e0" z3="-1.616232374166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719104093990e1" y3="2.837895656671e0" z3="-9.225228198672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969301747270e1" y3="2.697331770203e-2" z3="-1.064379942729e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846541447838e1" y3="7.405399787979e-1" z3="-1.670621720441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842416663892e1" y3="2.118008048259e0" z3="-1.746975438233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965825960533e1" y3="2.881720005634e0" z3="-3.050429633992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.562557428699e-2" y3="4.243479977451e0" z3="3.262687047941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234850939156e0" y3="4.954401230188e0" z3="3.533240718212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230655073930e0" y3="6.381196720020e0" z3="5.224281721400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.953777674598e-4" y3="7.092018788741e0" z3="5.708828312936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496869330045e0" y3="4.272849642917e0" z3="3.666155685851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256134060666e0" y3="4.975405837745e0" z3="4.706978832509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243206014096e0" y3="6.373912808661e0" z3="5.510477473103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477091984071e0" y3="7.110191253798e0" z3="4.231497873431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935981970342e0" y3="4.286139824150e0" z3="1.797766277217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722092275798e0" y3="4.976691468252e0" z3="3.798882938469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731116278636e0" y3="6.400422494735e0" z3="3.501343010045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926807645934e0" y3="7.069025120496e0" z3="9.323846564476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388421628274e0" y3="4.239411303209e0" z3="2.583402521928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151839343297e0" y3="4.960978900315e0" z3="2.364207054055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164663410975e0" y3="6.381982304184e0" z3="1.750691989669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390203497890e0" y3="7.049976368964e0" z3="8.962939531717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845352638962e0" y3="4.255637604841e0" z3="5.532184839235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613531535736e0" y3="4.955128510124e0" z3="4.460700593580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609112986762e0" y3="6.361410032498e0" z3="3.227662953908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849818167004e0" y3="7.052189941579e0" z3="2.902591840831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229745515326e1" y3="4.257368108626e0" z3="5.327700351890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107391252645e1" y3="4.970737684223e0" z3="6.292292239404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105697781823e1" y3="6.391487254240e0" z3="5.063688432832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230468095847e1" y3="7.118875757202e0" z3="4.200838025185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475330363892e1" y3="4.307590901673e0" z3="2.410169097745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354477423053e1" y3="4.986024718010e0" z3="4.606116815012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354258952324e1" y3="6.398676986286e0" z3="4.976394979164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477198009621e1" y3="7.099933361973e0" z3="3.791416182394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721934248932e1" y3="4.270630323830e0" z3="4.849457144045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598479293599e1" y3="4.989832594665e0" z3="1.890093968112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597743500645e1" y3="6.389242197068e0" z3="2.538801682326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718699175433e1" y3="7.130380533054e0" z3="-4.871784712981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967768262317e1" y3="4.272985024651e0" z3="1.289070063077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843586348217e1" y3="4.939207859978e0" z3="1.386098135882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848481245927e1" y3="6.385838794129e0" z3="-1.024385225434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968904701702e1" y3="7.106924017769e0" z3="3.681201509647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.573508663639e-2" y3="8.491233509681e0" z3="4.159248110241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223923238805e0" y3="9.223163754824e0" z3="3.835946776158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225664348050e0" y3="1.065678681533e1" z3="2.566718196586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.039503211598e-2" y3="1.137846237384e1" z3="5.025856383898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454780834491e0" y3="8.474700571021e0" z3="2.190769427068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200944114086e0" y3="9.165549746713e0" z3="2.362483263635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217784132009e0" y3="1.063735141675e1" z3="-2.097370825697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488478383085e0" y3="1.135805056140e1" z3="-2.236502429229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897931714689e0" y3="8.455992891317e0" z3="-3.609632303023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630615105320e0" y3="9.202421142454e0" z3="-2.456347916518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685141020064e0" y3="1.065386764051e1" z3="-3.482507670719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912583061099e0" y3="1.133797367815e1" z3="1.042876230290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415866592596e0" y3="8.471808511910e0" z3="-2.411293091220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156197697732e0" y3="9.231933946617e0" z3="-4.111849940974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150845714555e0" y3="1.064780060238e1" z3="-2.025258922635e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360544355812e0" y3="1.131690178500e1" z3="1.546970705124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838713062035e0" y3="8.451507227872e0" z3="-1.399493358240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620165667458e0" y3="9.221467698164e0" z3="4.108547637135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611564556558e0" y3="1.059368451826e1" z3="1.125119352552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857818844855e0" y3="1.131208667486e1" z3="1.438215467136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232284345501e1" y3="8.454040529700e0" z3="6.217365046048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111183237453e1" y3="9.192097666110e0" z3="-2.816445951548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108288579765e1" y3="1.064389466379e1" z3="-3.759444052274e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228719297023e1" y3="1.134634553719e1" z3="3.116102653920e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479648663253e1" y3="8.498154946689e0" z3="1.224165748148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355930461852e1" y3="9.125150992986e0" z3="-2.360914203728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353995923302e1" y3="1.068724577029e1" z3="-2.996439987594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477660864226e1" y3="1.138170795211e1" z3="-2.409244781588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721573355380e1" y3="8.560982941817e0" z3="2.021253498457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598746909672e1" y3="9.240045413183e0" z3="9.879161578694e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599132641774e1" y3="1.066813490334e1" z3="1.507759078055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722753968024e1" y3="1.134321967752e1" z3="1.159931151651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966465000157e1" y3="8.513823225065e0" z3="3.867598884385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842821778354e1" y3="9.233377643654e0" z3="3.080043103640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843085913722e1" y3="1.065900682331e1" z3="2.937296481359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967510047457e1" y3="1.136753595720e1" z3="2.880680169518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.292623564071e-3" y3="1.275885676796e1" z3="-3.602618731129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203219512550e0" y3="1.350276605967e1" z3="1.249682205095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224672687151e0" y3="1.491073143169e1" z3="5.481903372277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.768346297787e-2" y3="1.564613895381e1" z3="-3.213109679739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493125099641e0" y3="1.275377052156e1" z3="4.273244216382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257844793538e0" y3="1.345162195634e1" z3="-3.042456798249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278875117322e0" y3="1.493042435550e1" z3="-3.573890867462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488572063843e0" y3="1.562933198226e1" z3="8.827948374837e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911126902243e0" y3="1.274878026755e1" z3="2.834088615288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688776054385e0" y3="1.346495083717e1" z3="2.082097053043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680915430149e0" y3="1.490313735673e1" z3="2.479678944628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912244227756e0" y3="1.560166944054e1" z3="3.556230941604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372551452725e0" y3="1.273719512099e1" z3="3.232334108200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147117736151e0" y3="1.345314815118e1" z3="3.691077740601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150851837359e0" y3="1.487262298552e1" z3="3.683792904324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378935359549e0" y3="1.554860581355e1" z3="2.574219832709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848734615377e0" y3="1.272272955514e1" z3="2.322324407358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600697519346e0" y3="1.344073600573e1" z3="2.912111570323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583725643158e0" y3="1.484502907440e1" z3="2.181269567555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806932026216e0" y3="1.557302605408e1" z3="-1.492504550927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229658714412e1" y3="1.273787332733e1" z3="2.513336300078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106759983385e1" y3="1.341283692697e1" z3="2.311826633941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109354611894e1" y3="1.483075906743e1" z3="-9.078976957483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233402764317e1" y3="1.556619920224e1" z3="5.885072715231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473164835036e1" y3="1.277892921612e1" z3="1.603247380441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352941688341e1" y3="1.346760017921e1" z3="2.670788157799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352338093425e1" y3="1.490429131181e1" z3="2.398015542118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477158922586e1" y3="1.563613029465e1" z3="3.088367278987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725742984288e1" y3="1.278497779704e1" z3="-7.927264730489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596779432057e1" y3="1.353331267884e1" z3="-2.471112317522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599734943767e1" y3="1.494753304888e1" z3="3.280084797890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721996904952e1" y3="1.562855975859e1" z3="3.954007797739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968568613316e1" y3="1.279132879483e1" z3="2.547458437574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847986049462e1" y3="1.351150400642e1" z3="2.340988585633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846441199329e1" y3="1.490781495929e1" z3="3.256788213132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969371231446e1" y3="1.561790164671e1" z3="2.725096128048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.391674705843e-4" y3="1.710823367839e1" z3="-9.292052117057e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231437934804e0" y3="1.777558083754e1" z3="3.110006693189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218279135640e0" y3="1.918807796034e1" z3="3.254705812738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.021787314477e-2" y3="1.988083436761e1" z3="2.360715654521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473035424407e0" y3="1.703115612960e1" z3="2.460552326346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267885687681e0" y3="1.777710099095e1" z3="1.779354099184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264376144214e0" y3="1.916062770283e1" z3="2.662385241543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505492920514e0" y3="1.987269020435e1" z3="2.661517058467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902750594065e0" y3="1.700528987115e1" z3="3.335328311306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704428090732e0" y3="1.773282745263e1" z3="3.714438830295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718539545081e0" y3="1.916147530267e1" z3="3.159370716675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946058665797e0" y3="1.987973521811e1" z3="2.043367332651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397889294630e0" y3="1.697660845828e1" z3="-7.772728768827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120358786746e0" y3="1.772900158234e1" z3="-1.210564012775e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162913096150e0" y3="1.917629095235e1" z3="1.656690686346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382976399271e0" y3="1.985196122223e1" z3="9.241317554544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848065986358e0" y3="1.703062854320e1" z3="3.373082801734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640638938693e0" y3="1.773221712335e1" z3="8.466861130755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629341932496e0" y3="1.913080904420e1" z3="9.800078466286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859072205616e0" y3="1.983353370412e1" z3="1.342316667740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230195434141e1" y3="1.698595202366e1" z3="-2.638919994728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105903547641e1" y3="1.771858115856e1" z3="-2.054394007223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108069092138e1" y3="1.912154229014e1" z3="9.761282443244e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231182346028e1" y3="1.984760950155e1" z3="1.260160454290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479231633524e1" y3="1.703268651174e1" z3="2.242116202939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358550181977e1" y3="1.774178729524e1" z3="-1.799151853191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354332692735e1" y3="1.917950149666e1" z3="4.618408736037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475400210466e1" y3="1.987758654327e1" z3="3.433957461727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722460771830e1" y3="1.704695283080e1" z3="4.415019205601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599879477567e1" y3="1.774928044603e1" z3="3.203511241950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600346029388e1" y3="1.916351034977e1" z3="1.173187921742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721488714475e1" y3="1.984212483748e1" z3="5.987565582492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968661510790e1" y3="1.705567730829e1" z3="3.657293625479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845260147541e1" y3="1.776296865527e1" z3="4.318296945119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844469043679e1" y3="1.917164956299e1" z3="2.822816797763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967115024226e1" y3="1.989364767763e1" z3="2.231074084795e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.298176386529e-1" y3="1.654446537015e1" z3="-1.452089727240e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674015737242e0" y3="1.729850591878e1" z3="-1.296589033340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302973351095e1" y3="1.734422463304e1" z3="-1.474905435689e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383712749849e0" y3="1.415762341232e1" z3="-1.581984976702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042485657605e1" y3="1.511572638873e1" z3="-1.381915955004e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661494701881e1" y3="1.324564733902e1" z3="-1.304209430125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147625808813e0" y3="9.747838816371e0" z3="-1.350264626996e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906319299114e0" y3="8.847450035917e0" z3="-1.584855287874e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353386154002e1" y3="9.866549263722e0" z3="-1.477816171599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099052940999e0" y3="8.715192206014e0" z3="-1.543996082537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043520911566e1" y3="8.697933077064e0" z3="-1.468365996440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788371624655e1" y3="6.785159059809e0" z3="-1.279344706624e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.771028230112e0" y3="2.631056076340e0" z3="-1.577988825623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535470583592e0" y3="2.632100957832e0" z3="-1.531588826543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393635209139e1" y3="2.620105869245e0" z3="-1.362235364808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284167806699e0" y3="1.474791436458e0" z3="-1.446321042540e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.768045190332e0" y3="1.527546694825e0" z3="-1.392154585223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656901950563e1" y3="2.487928870912e-1" z3="-1.619109815916e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0113,-.0108,.0251;-1.1904,.697,-.1077;-1.1539,2.1439,-.3618;.034,2.893,.0405;2.5174,-.0011,.0597;1.2703,.6827,-.2371;1.2783,2.1963,-.1702;2.5187,2.872,.1382;4.9527,.0195,.0293;3.7113,.724,-.0274;3.6893,2.1473,-.0339;4.9102,2.8942,-.2381;7.379,-.0143,-.0462;6.1834,.6904,-.1257;6.2173,2.1418,-.3605;7.4028,2.8741,.0439;9.8816,-.0165,.1148;8.6503,.6858,-.2222;8.6616,2.1885,-.0747;9.8659,2.8539,.384;12.3025,-.0105,.2303;11.0659,.7008,.2351;11.0656,2.1389,.3679;12.2756,2.8628,.3955;14.7176,.0172,-.044;13.5154,.6946,.1115;13.469,2.1502,-.0579;14.7395,2.9047,-.1511;17.2397,-.0279,-.3619;15.9343,.7398,-.4136;15.9911,2.1706,-.1616;17.191,2.8379,-.0923;19.693,.027,-.0106;18.4654,.7405,-.1671;18.4242,2.118,-.1747;19.6583,2.8817,-.305;.0156,4.2435,.3263;-1.2349,4.9544,.3533;-1.2307,6.3812,.5224;-.0007,7.092,.5709;2.4969,4.2728,.3666;1.2561,4.9754,.4707;1.2432,6.3739,.551;2.4771,7.1102,.4231;4.936,4.2861,.1798;3.7221,4.9767,.3799;3.7311,6.4004,.3501;4.9268,7.069,.0932;7.3884,4.2394,.2583;6.1518,4.961,.2364;6.1647,6.382,.1751;7.3902,7.05,.0896;9.8454,4.2556,.5532;8.6135,4.9551,.4461;8.6091,6.3614,.3228;9.8498,7.0522,.2903;12.2975,4.2574,.5328;11.0739,4.9707,.6292;11.057,6.3915,.5064;12.3047,7.1189,.4201;14.7533,4.3076,.241;13.5448,4.986,.4606;13.5426,6.3987,.4976;14.772,7.0999,.3791;17.2193,4.2706,.0485;15.9848,4.9898,.189;15.9774,6.3892,.2539;17.187,7.1304,-.0487;19.6777,4.273,.1289;18.4359,4.9392,.1386;18.4848,6.3858,-.0102;19.689,7.1069,.3681;-.0257,8.4912,.4159;-1.2239,9.2232,.3836;-1.2257,10.6568,.2567;-.0204,11.3785,.0503;2.4548,8.4747,.2191;1.2009,9.1655,.0236;1.2178,10.6374,-.2097;2.4885,11.3581,-.0224;4.8979,8.456,-.361;3.6306,9.2024,-.2456;3.6851,10.6539,-.0348;4.9126,11.338,.1043;7.4159,8.4718,-.2411;6.1562,9.2319,-.4112;6.1508,10.6478,-.0203;7.3605,11.3169,.1547;9.8387,8.4515,-.1399;8.6202,9.2215,.0411;8.6116,10.5937,.1125;9.8578,11.3121,.1438;12.3228,8.454,.0622;11.1118,9.1921,-.2816;11.0829,10.6439,-.0376;12.2872,11.3463,.0312;14.7965,8.4982,.1224;13.5593,9.1252,-.2361;13.54,10.6872,-.2996;14.7766,11.3817,-.0241;17.2157,8.561,.2021;15.9875,9.24,.0988;15.9913,10.6681,.0151;17.2275,11.3432,.116;19.6647,8.5138,.3868;18.4282,9.2334,.308;18.4309,10.659,.2937;19.6751,11.3675,.2881;-.0073,12.7589,-.036;-1.2032,13.5028,.125;-1.2247,14.9107,.0548;-.0177,15.6461,-.3213;2.4931,12.7538,.0427;1.2578,13.4516,-.3042;1.2789,14.9304,-.3574;2.4886,15.6293,.0883;4.9111,12.7488,.2834;3.6888,13.465,.2082;3.6809,14.9031,.248;4.9122,15.6017,.3556;7.3726,12.7372,.3232;6.1471,13.4531,.3691;6.1509,14.8726,.3684;7.3789,15.5486,.2574;9.8487,12.7227,.2322;8.6007,13.4407,.2912;8.5837,14.845,.2181;9.8069,15.573,-.1493;12.2966,12.7379,.2513;11.0676,13.4128,.2312;11.0935,14.8308,-.0908;12.334,15.5662,.0589;14.7316,12.7789,.1603;13.5294,13.4676,.2671;13.5234,14.9043,.2398;14.7716,15.6361,.3088;17.2574,12.785,-.0793;15.9678,13.5333,-.0247;15.9973,14.9475,.328;17.22,15.6286,.3954;19.6857,12.7913,.2547;18.4799,13.5115,.2341;18.4644,14.9078,.3257;19.6937,15.6179,.2725;.0004,17.1082,-.0929;-1.2314,17.7756,.311;-1.2183,19.1881,.3255;.0202,19.8808,.2361;2.473,17.0312,.2461;1.2679,17.7771,.1779;1.2644,19.1606,.2662;2.5055,19.8727,.2662;4.9028,17.0053,.3335;3.7044,17.7328,.3714;3.7185,19.1615,.3159;4.9461,19.8797,.2043;7.3979,16.9766,-.0777;6.1204,17.729,-.0012;6.1629,19.1763,.1657;7.383,19.852,.0924;9.8481,17.0306,.0337;8.6406,17.7322,.0847;8.6293,19.1308,.098;9.8591,19.8335,.1342;12.302,16.986,-.2639;11.059,17.7186,-.0205;11.0807,19.1215,.0976;12.3118,19.8476,.126;14.7923,17.0327,.2242;13.5855,17.7418,-.1799;13.5433,19.1795,.0462;14.754,19.8776,.0343;17.2246,17.047,.4415;15.9988,17.7493,.3204;16.0035,19.1635,.1173;17.2149,19.8421,.0599;19.6866,17.0557,.3657;18.4526,17.763,.4318;18.4447,19.1716,.2823;19.6712,19.8936,.2231;-.1298,16.5445,-1.4521;6.674,17.2985,-1.2966;13.0297,17.3442,-1.4749;1.3837,14.1576,-1.582;10.4249,15.1157,-1.3819;16.6149,13.2456,-1.3042;1.1476,9.7478,-1.3503;6.9063,8.8475,-1.5849;13.5339,9.8665,-1.4778;4.0991,8.7152,-1.544;10.4352,8.6979,-1.4684;17.8837,6.7852,-1.2793;-1.771,2.6311,-1.578;5.5355,2.6321,-1.5316;13.9364,2.6201,-1.3622;1.2842,1.4748,-1.4463;8.768,1.5275,-1.3922;16.569,.2488,-1.6191;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6230256</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7275174</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0235874</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6712317</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6055535</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0502628</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6191848</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6807374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304116</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6196733</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6369260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0314573</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6192532</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6206605</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6190441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6180364</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288429</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6190232</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6181666</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288731</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6189761</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6182391</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289295</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6189710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6185307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289084</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.618647</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.653926341454e-3 -3.573779061102e-3 -7.453246898414e-3 5.131568179805e-3 2.024426122013e-3 -6.035418327668e-3 6.144847678739e-3 -3.962942406873e-3 -4.386738020669e-3 -9.157656069309e-3 2.945801283648e-4 -3.118205105821e-5 -1.465423787847e-2 9.346122481762e-3 -9.706472569310e-3 1.105247063188e-2 -2.054968451621e-2 -5.565585660554e-3 -9.018136014251e-4 8.027158519234e-3 -1.745649661801e-3 -3.524688608831e-2 -1.555580250059e-3 -8.778051640209e-3 -2.114773729775e-2 -1.163024094384e-2 -1.787523239353e-2 1.665206482112e-2 -3.164951968835e-2 1.014514393481e-2 1.285263252906e-2 -1.233402042126e-2 -4.258065155702e-3 3.912190678915e-3 1.231245647249e-2 3.297752212271e-2 3.619471989338e-3 -1.604019884210e-2 -8.612786291894e-3 -1.148457691808e-3 -5.222374438440e-4 -2.756118477729e-2 -3.659891219110e-2 1.976074522169e-2 5.610135957575e-3 2.341184733408e-2 1.563510414867e-2 3.368566228301e-3 -2.144513131565e-2 -2.143201086186e-2 
6.924515669804e-3 7.706073871712e-3 2.477268061863e-2 2.277682526697e-2 5.863229925309e-4 -8.449775727665e-3 1.016099805077e-3 -2.634325062084e-2 -9.885366303737e-3 -8.769367031801e-3 -4.443336493171e-3 -1.925908038427e-2 -3.212351547069e-3 1.671830961916e-2 1.321619396477e-2 -1.180466083965e-3 2.120788638093e-2 2.740105557778e-2 5.477439418320e-5 9.591541954442e-3 -9.022876565845e-3 -9.106275072349e-3 -5.919859084847e-3 -1.873984046146e-2 -5.846375237955e-3 1.881580027759e-2 -7.557907360982e-3 -1.933969685007e-2 -3.024816759754e-3 -2.526349122581e-3 -7.589489066631e-3 8.853881379000e-3 1.432869309106e-2 2.413455778713e-2 4.865829332087e-2 -5.314201903459e-3 1.987043807168e-2 -1.515229106706e-2 -8.245351803092e-3 -9.768948099750e-3 -1.146946055756e-2 -1.817391624223e-2 -2.712655969570e-2 2.112374870094e-2 4.491880049198e-2 3.562769137258e-3 -5.367087556729e-3 -1.325743359751e-2 -5.363024177863e-3 5.475850442676e-3 1.081518016108e-3 -5.063958663828e-3 -1.352344183366e-2 -1.111611182210e-2 -7.590440002094e-3 
3.357404898202e-2 -7.536537830527e-3 -1.812909632289e-2 -1.102773357325e-2 -1.054039912439e-2 -4.790735603087e-3 -3.305045677777e-2 2.313950998821e-2 -1.094679164736e-2 1.418495687344e-2 2.359455938547e-3 -6.446778682929e-5 -2.858087143693e-2 -6.377367769167e-3 5.533138813530e-3 1.679970495903e-2 1.671640869508e-2 4.046979404123e-3 -1.193312980048e-2 -3.550231722898e-3 -3.211442706505e-2 5.875095004450e-2 1.243473595014e-2 -1.393869067323e-2 -2.413276069899e-3 3.073977509529e-3 -1.196780472839e-2 1.111119444921e-2 -1.230802368644e-2 1.308056497720e-2 -5.761679589912e-3 1.780791229731e-2 -1.458959426313e-2 1.111776268552e-2 -1.521700470222e-3 -1.344020144549e-2 -1.620683761619e-2 1.335571040622e-2 -1.549100014736e-2 3.752662850082e-3 -2.332249727119e-2 1.414128173074e-2 4.557024034125e-3 9.179208692154e-3 2.120669214284e-2 6.927124404808e-3 -2.396227712612e-2 3.164772695942e-2 1.061520166465e-2 9.165160083905e-3 1.674174584622e-2 6.930876878191e-3 7.267986285667e-3 2.648860922499e-3 -9.043091328813e-3 
1.353269679908e-3 -1.170728616327e-2 1.244628484511e-2 1.045613329766e-3 1.854980217483e-3 -1.594881910251e-2 6.383779903089e-3 -1.073811512362e-2 -2.798309457989e-2 9.549693893676e-3 1.326215788634e-2 -1.765254402498e-2 -1.443534089963e-2 9.093009105220e-3 1.098735405286e-2 3.552426823059e-2 -1.174075772537e-2 -1.632672510983e-2 -4.122160028655e-3 4.860689126302e-3 2.418268905899e-2 -1.575800241545e-2 -1.637158140621e-2 -1.098130623356e-2 -2.398589451295e-2 -4.083106004090e-3 -1.054516677590e-3 2.928076545132e-2 8.089816288247e-3 2.736818804796e-2 -1.079079568100e-2 -9.630427612454e-3 -2.008512603588e-2 -9.172706477837e-3 1.237468512906e-2 7.864255309204e-3 -2.244561420329e-2 -1.319255540816e-2 -4.074307609468e-2 9.683982041345e-3 -3.704965731083e-3 2.901997970256e-2 4.627765350185e-3 7.435054411793e-3 8.686418476795e-3 2.345710335192e-2 -3.960313965457e-3 1.521749910436e-2 -2.050850019534e-2 1.789619599702e-2 7.413073306077e-3 7.251406590029e-3 -6.122570147085e-3 -1.616944808334e-2 -3.049374783287e-3 
5.029035881895e-4 7.495262927894e-3 -2.070486471158e-3 -1.049023018122e-2 -1.164132618286e-2 -8.268086437227e-3 -2.425094915639e-3 -2.631583816417e-2 1.288900432264e-2 1.186373418034e-2 -4.085568174836e-3 -1.743393860193e-2 3.029625290119e-3 1.512783965185e-2 -8.262650259648e-3 3.273968312551e-3 4.806177991009e-4 -4.245705082157e-3 1.774609597968e-3 3.088431524923e-4 1.331920149939e-2 3.507962481317e-3 2.911022420265e-2 -2.643370723903e-2 -2.802174504693e-3 -4.412459783078e-3 4.112602934524e-4 1.509155239741e-2 -1.467453958788e-2 3.271141647272e-3 1.132076529220e-2 -2.168610093850e-3 8.709207094092e-3 -9.036108682877e-3 3.367138103405e-2 -4.220413495926e-2 -1.412753931362e-3 -4.115862646082e-3 -3.179920297057e-4 -2.003865265865e-2 1.566266485680e-2 3.208255631713e-3 1.053797180689e-3 -8.618928200662e-4 6.370322152460e-3 3.347736353406e-4 2.580191705330e-3 -1.296694044976e-2 3.381927809081e-3 -3.505579345685e-2 -1.057844649714e-2 -5.937078363035e-3 2.475537367165e-2 -1.153352879856e-2 -1.910932903766e-2 
2.360540310261e-2 3.901790099414e-3 -4.703721938999e-3 -3.649021652917e-2 5.336798832138e-3 -1.423812403972e-2 2.652993390036e-2 -2.129724932835e-2 1.373072014691e-2 5.327973889346e-4 -1.070578978208e-3 -2.460790896726e-2 3.150800487602e-2 -1.923589963590e-2 -1.614801430731e-3 -4.266354076699e-2 -5.155777494613e-3 1.807081739062e-2 -3.008105858399e-2 5.862626369855e-3 -2.034753619017e-3 1.310251494096e-2 -4.478452196582e-3 -2.412897698474e-2 2.716739631577e-2 1.294293520951e-2 6.484859153076e-3 2.058387253736e-2 -7.013281557588e-3 1.355936064052e-2 -1.869846383886e-2 1.013051464387e-2 6.373667382758e-3 1.470534939217e-2 1.532746657192e-2 2.307330750937e-2 -1.445551046352e-2 -3.987747960072e-3 1.535526568601e-2 4.011879142124e-2 -4.675109655417e-2 2.629688419647e-2 -4.016865962448e-2 2.121697393948e-2 1.336234547339e-2 4.160004009190e-2 -1.476604683395e-3 1.580198899284e-2 -3.013026425890e-2 1.134567016187e-2 -2.602362016645e-3 -9.087133392917e-3 -4.090005721432e-2 -9.583839511107e-4 3.831220257066e-2 
1.904644732637e-2 -1.520046916484e-4 -2.095280971611e-2 -2.432956630537e-2 1.475154423533e-2 -1.219293560576e-2 -6.247740276304e-3 7.769464436123e-3 -3.377083425653e-3 1.420547210664e-2 -6.565668213907e-3 -2.274206094201e-2 2.082865570466e-2 1.585727050900e-2 -1.036084325407e-2 -2.009948713569e-2 3.085629550233e-2 3.007947014560e-3 -5.768606372649e-3 2.263578861642e-2 -1.010375530356e-2 -2.551091309844e-3 -1.385244773759e-2 -1.065442331240e-2 4.494604805748e-2 -2.458841133602e-2 2.159766130178e-2 -6.040459146313e-4 -1.315912741549e-2 9.465538839092e-3 5.372195337614e-3 -1.459168353360e-2 2.221903952261e-3 -8.641306926781e-3 -2.387091554829e-2 -3.021686726406e-2 1.776321877625e-2 1.650741952151e-3 7.529806936783e-3 -8.223691517902e-3 -1.573741238441e-2 8.750561110279e-4 1.355149456647e-2 7.555476975626e-3 2.519366221426e-2 -1.370924550827e-2 -2.055181334268e-2 -1.767574823162e-2 -1.097150389564e-2 -5.549982133060e-3 1.424262898791e-3 9.310955380665e-3 -3.295804286744e-3 -2.452962501102e-2 1.087140672852e-2 
-1.490853369481e-2 1.570341270551e-3 -5.026126973628e-3 -1.018794130254e-3 1.456474059855e-2 2.405807559473e-3 5.213311205811e-3 -2.754716283515e-2 2.040310613866e-2 4.538494898206e-4 -1.629968380485e-2 5.105327188526e-3 -4.079923456337e-3 7.990428629162e-3 1.439200357747e-2 -1.043540158653e-2 1.190610611207e-2 6.369788019159e-3 1.236188293136e-3 5.932146562877e-3 -4.870750315312e-4 -2.903340990415e-2 1.531750441941e-2 -2.697637173600e-2 -1.270809359162e-2 7.507006292935e-3 -3.323012312182e-4 1.776298105915e-5 -1.603796227130e-2 2.473599586664e-2 -2.746321608060e-3 -2.238781909158e-2 -9.447599849342e-3 6.846890213979e-3 -8.087853065034e-3 -8.858371513252e-3 -1.915278564492e-2 1.441305998524e-2 -1.069683356415e-2 -1.102209430312e-2 -4.467585495230e-3 1.520329639062e-2 1.036086603792e-2 2.214163122126e-2 3.117129476915e-3 7.967023554153e-3 -1.448813654498e-2 1.013873269745e-2 -6.221533499973e-3 -3.166040143312e-2 1.335709556573e-2 1.527801828049e-2 -8.490303515531e-3 8.439985206525e-3 1.578934920840e-2 
8.240501447770e-3 1.415127995341e-2 -5.690261926843e-3 1.414847325398e-2 -1.581822078176e-2 -2.912455763577e-3 5.143960861641e-3 6.585405361867e-3 -1.382402934392e-2 2.302624614429e-2 -6.241554018034e-3 2.287596679624e-2 -4.635524709825e-3 -6.200101563529e-3 9.198231446388e-3 -1.683131607429e-2 7.766445498840e-3 6.465225269498e-3 4.160922707813e-3 -1.593308250482e-2 4.733800034537e-3 -1.791174722480e-2 -1.349580173421e-2 -1.716151356573e-2 -1.515067988038e-2 2.081296527062e-2 1.496006973577e-2 -2.597438939249e-3 3.022450158049e-2 -2.035452524807e-3 1.280119020921e-2 3.589729273311e-3 3.873083889188e-3 4.929494134155e-3 1.644363566791e-3 1.894823122899e-2 4.941357080722e-3 6.171994541096e-3 -9.309152688576e-3 -4.012770359273e-2 1.762531779721e-2 3.148801017866e-3 8.801076186784e-3 2.525265526341e-2 4.071078417213e-2 8.406838489218e-3 5.336808867507e-3 -5.056019145444e-3 2.426453831274e-2 1.220098214702e-2 4.413260160822e-3 -1.869296265328e-2 -1.466876804266e-2 2.517633908729e-2 2.092150987989e-2 
1.809853508144e-2 1.612860311146e-2 -1.324106998607e-2 5.408256485675e-3 -6.079783141998e-3 2.405080986124e-3 1.382465927768e-2 2.525491787607e-2 -1.382393363450e-2 -2.757155565392e-2 1.287910481440e-2 2.442172439420e-2 3.585464255621e-2 9.667778866094e-3 -5.920880184379e-3 -2.356704431143e-2 2.436669576412e-2 7.552298569364e-3 5.301467778855e-3 6.688597390901e-3 -1.018026076008e-2 2.427620493747e-2 8.752532341114e-3 1.935219812746e-2 1.191492885622e-2 -1.729147269389e-3 1.990300530596e-2 3.308282632163e-3 -5.145501600204e-3 -1.030740965828e-2 1.571780291326e-2 -1.826232623463e-2 1.061300340980e-2 3.876188952896e-3 -2.481189557076e-3 -5.101911778851e-3 1.959313866584e-3 -1.164533223763e-2 2.157858475140e-3 2.919252356104e-3 4.588182224961e-3 -1.179501302692e-4 -1.153341871050e-2 -2.182397199875e-3 -2.704751663083e-2 1.590324648377e-2 -3.448750948731e-3 2.382429573728e-2 1.587348139100e-2 5.155750378653e-3 -2.244154273850e-3 -1.747950287503e-2 2.423754457178e-2 -5.134437910645e-4 7.218414674651e-4 
-2.647436381638e-2 -1.605509738151e-2 3.218559174800e-3 3.287410178718e-2 -9.188746208766e-3 9.365795001581e-3 -1.586601202874e-2 1.255383779263e-3 1.564315498849e-2 -3.272507084431e-3 -3.979244708017e-3 -6.546700505779e-3 2.291528871479e-2 -2.353033883223e-5 1.345633088966e-2 -3.001179968754e-2 1.034121455571e-3 1.701803368406e-2 2.131596616225e-2 1.103840025437e-3 1.451623851080e-2 9.306244046879e-3 -1.627739006511e-2 5.655484918883e-3 -4.315382574760e-2 -5.053436364769e-4 -1.636465265802e-3 -1.932580260360e-2 8.921873480081e-3 -1.725901292594e-2 4.531065664112e-3 -1.036239994374e-2 -1.346296769866e-3 9.864887788169e-3 -2.254727423318e-2 7.119494025556e-3 -2.310809870011e-3 1.536414186187e-2 1.006081063194e-2 -4.463539862576e-3 -3.821641880796e-3 -4.980696064958e-4 -1.699979354933e-2 2.055358327928e-2 -5.466458158754e-3 8.395147756546e-3 -4.245628614704e-3 2.288350206576e-2 -5.971395263845e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.103953982035e-3 1.827413058657e-1 -2.562102661517e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.875095004450e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.600417196166e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.875095004450e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016292925136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955107611040e-1 5.086162742833e-1 4.651539739826e-1 7.520465421488e-1 4.555908167314e-1 5.004775869409e-1 1.874612151834e-1 4.877112545328e-1 4.898207081698e-2 3.177924038303e-2 6.349344799145e-3 3.107822288837e-2 4.553562134070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022302241894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028886950268e-1 5.036666290031e-1 4.686960891986e-1 7.632680499054e-1 4.578022596941e-1 4.728086614978e-1 1.830411423846e-1 5.077571045951e-1 4.627251994497e-2 2.652825058264e-2 5.664244099722e-3 3.507685566041e-2 4.883174030054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988727613033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904167209053e-1 5.854876135182e-1 3.936482354393e-1 5.788692281168e-1 4.014484397769e-1 5.351936131302e-1 3.055829525158e-1 5.093253558557e-1 4.942296613592e-2 6.440862609994e-2 6.233850752635e-2 5.657205192128e-2 5.601330209088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033327131143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160186306499e-1 4.986438050529e-1 4.704481744519e-1 7.523431097742e-1 4.933702044492e-1 4.933079367380e-1 1.951897348684e-1 4.549027208093e-1 4.797585165741e-2 2.835302893540e-2 1.246503657014e-2 2.571430489941e-2 4.459459228719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013385148447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950777495588e-1 5.088722054789e-1 4.542710335362e-1 7.583428033675e-1 4.586859366900e-1 5.028684147558e-1 1.877571274867e-1 4.869171616561e-1 4.767551070318e-2 3.077703859043e-2 6.308187204290e-3 2.932776750029e-2 4.650421191919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996756211554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000053674982e-1 5.814313921464e-1 4.016468721432e-1 5.938867684956e-1 3.969882525381e-1 4.891072578151e-1 2.927649509377e-1 5.558437237639e-1 5.661475284286e-2 5.634658591975e-2 5.996263742493e-2 6.247419224518e-2 4.968345778312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983973449207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973632729161e-1 5.840503528415e-1 3.977000563592e-1 5.828203148103e-1 3.879301599475e-1 5.004454213655e-1 2.872677697460e-1 5.639967576789e-1 5.328978037095e-2 4.978669070841e-2 6.490203779735e-2 6.436852604820e-2 5.005230861665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017046110686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908054021114e-1 5.103314889945e-1 4.584446425271e-1 7.588775191616e-1 4.603906092314e-1 4.961689695889e-1 1.918912758383e-1 4.862228301916e-1 4.763371805915e-2 3.152380296976e-2 7.170959563256e-3 3.069050126964e-2 4.689439117952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989131397795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797970634887e-1 5.178772476982e-1 4.559830033138e-1 7.513469562512e-1 4.333979996918e-1 4.966490755540e-1 1.809275705112e-1 5.106956439957e-1 4.715365455822e-2 3.074416532680e-2 3.755450896779e-3 3.413918774809e-2 4.666437876116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998667977768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763644927766e-1 5.201478796775e-1 4.432546415861e-1 7.526758277286e-1 4.533166509964e-1 5.037523067559e-1 1.797366513813e-1 5.016568792806e-1 4.662162688346e-2 3.505443877815e-2 3.402119346667e-3 3.422456132276e-2 4.845990125423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008847939288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948996719416e-1 5.099674910989e-1 4.288878676348e-1 7.455869672656e-1 4.732289498614e-1 5.157231527935e-1 1.903401703481e-1 4.842848788215e-1 4.645247218088e-2 3.483352728675e-2 6.823580199459e-3 2.871738922189e-2 4.910182063404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975032900591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920622569832e-1 5.838135284383e-1 4.065525647793e-1 5.710353674021e-1 3.834561677624e-1 5.394431463099e-1 2.991182556655e-1 5.210935527337e-1 4.949078294437e-2 5.730051738389e-2 6.793523671653e-2 5.288583085799e-2 5.084569261437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020018810936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978441209114e-1 5.064967417724e-1 4.613504690830e-1 7.697108809927e-1 4.525800955967e-1 4.997166348863e-1 1.789944845651e-1 4.915582369129e-1 4.834623276746e-2 3.201861354740e-2 4.080623108551e-3 3.040606391030e-2 4.691561288180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019540840474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994547728857e-1 5.057919182280e-1 4.666400940687e-1 7.583402424593e-1 4.602640278512e-1 4.745836317670e-1 1.842818895152e-1 5.081530415082e-1 4.531647710137e-2 2.705082044499e-2 5.225292764834e-3 3.570115475860e-2 4.873747712072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996291153494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927052777775e-1 5.827011574174e-1 3.946776292803e-1 5.931573110443e-1 4.078779145576e-1 5.335763631734e-1 3.042067651793e-1 4.984624294927e-1 5.054608231842e-2 6.327861459423e-2 5.976321246839e-2 5.829557563055e-2 5.704282055960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034195434294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140132386622e-1 4.992984291892e-1 4.664301073855e-1 7.580689256296e-1 4.797227766888e-1 4.969459972831e-1 1.949963065735e-1 4.642422721568e-1 4.791184366130e-2 2.999822994608e-2 1.083864227769e-2 2.550108769744e-2 4.622757714227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012693596420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950699354707e-1 5.098537036350e-1 4.534626537726e-1 7.544448887923e-1 4.669160351737e-1 5.059277275676e-1 1.851728798976e-1 4.806406006123e-1 4.730083174883e-2 3.301674658548e-2 5.833752387234e-3 2.844622516102e-2 4.660761561590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993148679220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956233967978e-1 5.834834032199e-1 3.881074044294e-1 6.012403306204e-1 3.974346493119e-1 4.974592274099e-1 2.919533601776e-1 5.527242693172e-1 5.857638494447e-2 5.946368001915e-2 5.609926046780e-2 6.055950013747e-2 5.042381236654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977989753421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962055050233e-1 5.845449464501e-1 4.098537646585e-1 5.624268781772e-1 3.930490194336e-1 4.984772686334e-1 2.962777238014e-1 5.578244891778e-1 5.088961124682e-2 4.603657028860e-2 6.948638249611e-2 6.448894111032e-2 4.842865292345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012683013383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904860997843e-1 5.110621892337e-1 4.619341269818e-1 7.477237280837e-1 4.667314520892e-1 4.969589264081e-1 1.977511610276e-1 4.783519618761e-1 4.767666452793e-2 3.066311244141e-2 8.412321301778e-3 2.918167628996e-2 4.574959333754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998189485251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791571032237e-1 5.183665876556e-1 4.484893049370e-1 7.609929589638e-1 4.452253338913e-1 5.054932050030e-1 1.741525550001e-1 5.022920110926e-1 4.796633864269e-2 3.236295100363e-2 2.038085909290e-3 3.476191441520e-2 4.689113551358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999875511459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825670161915e-1 5.163270478948e-1 4.452165766003e-1 7.547123558112e-1 4.508759293679e-1 4.989705277811e-1 1.799842694248e-1 5.056075578205e-1 4.554425902929e-2 3.329482143941e-2 3.288655775455e-3 3.474595878922e-2 4.874053553338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994315114243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784606652585e-1 5.195044214693e-1 4.387515345674e-1 7.479651365298e-1 4.486367329613e-1 5.047720171656e-1 1.811900793055e-1 5.075977721102e-1 4.551744959443e-2 3.313115912464e-2 3.094898316953e-3 3.557290634005e-2 5.012034149971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016428713348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945080711419e-1 5.100015230281e-1 4.528559872864e-1 7.552015814214e-1 4.890137227256e-1 5.021111931030e-1 1.880331165463e-1 4.647122535405e-1 4.666945029006e-2 3.212136578789e-2 8.218515349230e-3 2.664354961661e-2 4.633838351071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010991866376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975633607205e-1 5.082041422165e-1 4.516955511163e-1 7.390512666647e-1 4.722062557112e-1 5.014865064509e-1 1.944425151393e-1 4.837603292572e-1 4.662489044940e-2 3.412915936072e-2 7.372671065183e-3 2.727866359318e-2 4.717655463105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024103207557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982048129517e-1 5.057869730875e-1 4.658417005620e-1 7.740006856843e-1 4.546912948875e-1 4.778230258455e-1 1.784174426436e-1 5.071279481972e-1 4.661816543798e-2 2.651887583527e-2 4.968477221140e-3 3.498428840735e-2 4.911951679633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985109975553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932296596628e-1 5.879338918705e-1 3.849447965926e-1 5.605840118222e-1 4.247572768387e-1 5.444784444775e-1 2.994188392785e-1 5.078273405730e-1 4.698966973614e-2 6.403870253990e-2 6.841568938907e-2 4.973284013236e-2 5.275881263998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974522630139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883766254478e-1 5.892937180989e-1 4.010437301669e-1 5.944545189717e-1 3.653174157348e-1 5.416279251197e-1 2.849437916162e-1 5.295515008757e-1 5.250067595828e-2 5.402251202163e-2 5.414764005159e-2 6.622182340650e-2 5.302075266934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983502740329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992314495602e-1 5.800802246902e-1 4.049583584214e-1 5.837493509703e-1 3.993766166081e-1 5.336764797919e-1 2.966185431993e-1 5.078664884891e-1 5.005013176496e-2 5.716427330808e-2 6.476687502313e-2 5.446793878793e-2 5.149600971452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991607240324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947204371749e-1 5.813125089980e-1 3.973063305047e-1 5.883109290738e-1 4.064553211483e-1 5.326585162182e-1 3.012388758277e-1 5.048692158645e-1 5.033240736283e-2 6.453866302621e-2 6.041705986709e-2 5.454765997549e-2 5.489931528252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033230055611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159056438581e-1 4.970126793592e-1 4.641784353881e-1 7.804697014232e-1 4.632878914695e-1 4.764357153410e-1 1.738857613780e-1 5.019920371573e-1 4.703822134147e-2 2.679135254787e-2 5.881257616880e-3 3.197903522454e-2 4.837232350630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000021850798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767069772194e-1 5.173253583401e-1 4.476956868789e-1 7.543397187280e-1 4.461060220016e-1 4.970911990468e-1 1.826350494796e-1 5.092000958259e-1 4.631432869816e-2 3.392847480187e-2 2.543034323727e-3 3.787144563429e-2 4.826445981943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994537839415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797109874797e-1 5.172206704948e-1 4.572161377292e-1 7.474873737891e-1 4.373124605526e-1 4.941293482344e-1 1.848776979421e-1 5.104689356013e-1 4.691904094967e-2 3.213834833550e-2 4.236800008021e-3 3.590645821264e-2 4.691358008616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011919737955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935349013300e-1 5.097126571551e-1 4.408102436596e-1 7.563670615179e-1 4.706535617036e-1 5.153751771339e-1 1.843469038137e-1 4.777583988714e-1 4.958589445377e-2 3.496431053900e-2 5.325302485942e-3 2.767552091471e-2 4.580980437614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010039963842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974466705142e-1 5.080122270063e-1 4.427338337771e-1 7.597847205284e-1 4.623363498285e-1 5.146563840292e-1 1.796888083070e-1 4.830004147909e-1 4.987578068299e-2 3.360589947476e-2 4.700917991640e-3 2.868738825285e-2 4.551056865784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972990027715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906091229568e-1 5.864476858363e-1 4.027510339465e-1 5.758077229145e-1 3.827065909605e-1 5.378449239963e-1 2.953864345900e-1 5.242093685177e-1 5.074628921969e-2 5.650681816577e-2 6.391242733057e-2 5.514386951029e-2 5.091773976949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995486268836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812341171081e-1 5.157726812898e-1 4.619009612996e-1 7.501537423695e-1 4.468036651224e-1 4.922226298774e-1 1.879663600327e-1 4.943816486760e-1 4.807184434438e-2 3.415114537630e-2 4.992130211930e-3 3.257322729292e-2 4.526211583503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997241484713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838207084865e-1 5.147875011613e-1 4.503473867731e-1 7.593397118670e-1 4.548738757467e-1 4.925896523316e-1 1.806000731608e-1 4.982462127150e-1 4.630065103273e-2 3.163058170909e-2 4.454442436812e-3 3.351307192705e-2 4.673761536500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000212018736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804028222431e-1 5.175927034650e-1 4.491950223483e-1 7.599099307169e-1 4.590039081585e-1 4.977086769366e-1 1.761398369785e-1 4.956157006203e-1 4.627871349574e-2 3.417550125198e-2 2.803382445885e-3 3.359785074471e-2 4.778796933079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996369288809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830164676940e-1 5.165934419618e-1 4.554158877356e-1 7.631687247219e-1 4.439563977276e-1 4.962537111042e-1 1.726058141387e-1 5.014413275656e-1 4.761029012674e-2 3.498422391829e-2 1.962442116658e-3 3.278751595448e-2 4.657304404376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000494814367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829413464976e-1 5.146925862445e-1 4.528231619003e-1 7.654542112073e-1 4.472020369750e-1 4.922135728146e-1 1.763538597619e-1 5.040645181354e-1 4.593238113818e-2 3.421964608302e-2 3.346056212062e-3 3.354058529763e-2 4.771085209888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998433834455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874660179821e-1 5.137029377234e-1 4.522491245926e-1 7.658550393383e-1 4.541610380226e-1 5.028462056491e-1 1.677300623253e-1 4.910045399876e-1 4.843440558184e-2 3.511808142653e-2 2.765568493882e-3 3.212469563759e-2 4.497611769449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000984238592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875820671357e-1 5.131726342794e-1 4.488002892214e-1 7.712766500622e-1 4.559614736383e-1 5.041117023316e-1 1.677758280991e-1 4.894679164866e-1 4.842728678019e-2 3.548888558169e-2 2.019530773666e-3 3.170342607443e-2 4.519654812788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992128399740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808384398302e-1 5.165854512045e-1 4.532277336344e-1 7.474748092872e-1 4.469361141618e-1 5.007580609579e-1 1.881350117977e-1 4.933496148069e-1 4.873772094543e-2 3.535701891989e-2 3.771877641586e-3 3.147466491796e-2 4.548188163426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013222945277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929836072191e-1 5.095285986934e-1 4.816258482415e-1 7.411790487556e-1 4.407524030693e-1 4.631889494466e-1 1.999418356302e-1 5.220485942730e-1 4.542527975314e-2 2.473657367184e-2 8.228438870663e-3 3.559475381187e-2 4.798901384129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999812304844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787287234057e-1 5.177865439278e-1 4.465879097988e-1 7.600556953277e-1 4.472479774253e-1 5.017238937229e-1 1.764174575942e-1 5.048859432730e-1 4.718256502108e-2 3.341579843908e-2 2.523904843702e-3 3.575936723762e-2 4.749652482725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993279728063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808963858850e-1 5.183114548830e-1 4.489279596477e-1 7.460246664898e-1 4.490750804217e-1 4.984247788253e-1 1.838496823623e-1 5.036934141870e-1 4.695288553077e-2 3.283108616880e-2 4.382112557788e-3 3.269049893538e-2 4.721972216807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014881102723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990807678302e-1 5.055036883878e-1 4.945313042142e-1 7.363648742191e-1 4.484051120318e-1 4.519713918242e-1 2.035215798119e-1 5.141769095777e-1 4.494795109373e-2 2.455773750126e-2 9.803462028430e-3 3.484336500550e-2 4.717295919687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994986415662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767465921821e-1 5.186459439012e-1 4.485911752708e-1 7.428602088892e-1 4.421285574795e-1 5.054785004844e-1 1.913826309269e-1 5.021641427804e-1 4.848125017463e-2 3.546727659376e-2 4.486360292105e-3 3.266807694528e-2 4.588569974157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991511408407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758779191442e-1 5.215622889833e-1 4.402654903009e-1 7.493435820794e-1 4.414237653909e-1 5.066999282514e-1 1.784408374232e-1 5.126688907350e-1 4.774215190097e-2 3.283618605798e-2 2.607455862706e-3 3.391516118807e-2 4.812775108880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998201129081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747312928009e-1 5.206233504405e-1 4.492517112446e-1 7.506740808857e-1 4.369808450250e-1 5.017741122323e-1 1.797142086776e-1 5.151387437480e-1 4.731423159756e-2 3.253874567708e-2 2.533797631203e-3 3.875188338466e-2 4.817412573633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024830035606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064785278978e-1 5.001999948603e-1 4.814980474753e-1 7.691880330211e-1 4.524952661457e-1 4.627781742544e-1 1.825124354478e-1 5.075618892256e-1 4.563312623361e-2 2.596664035088e-2 7.614807618400e-3 3.534628833390e-2 4.755680474130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996630022763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795387673010e-1 5.178659565097e-1 4.494091235950e-1 7.584687785426e-1 4.469446640944e-1 4.997354910724e-1 1.789782925014e-1 5.026175368606e-1 4.678561291247e-2 3.393515519868e-2 2.643380100207e-3 3.233959344995e-2 4.736767062460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995629704835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828524300690e-1 5.163979966406e-1 4.479945242278e-1 7.584291786085e-1 4.490453358460e-1 5.022939127217e-1 1.768874599369e-1 4.994261801567e-1 4.766675905469e-2 3.359031845075e-2 3.256400708250e-3 3.133703263205e-2 4.645217578191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003113492156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842514101425e-1 5.149448647477e-1 4.548780989369e-1 7.519360773241e-1 4.468781449570e-1 4.992460813840e-1 1.794230996511e-1 5.032870725930e-1 4.817265363568e-2 3.306730447191e-2 3.708368469367e-3 3.678448970380e-2 4.653582613897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021892836459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034534419555e-1 5.034024716993e-1 4.918011837571e-1 7.531357911294e-1 4.541910314820e-1 4.546301931432e-1 1.924129288281e-1 5.083611111231e-1 4.485968571415e-2 2.428787363403e-2 8.827501206232e-3 3.515958130274e-2 4.737004148395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995162343835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819302642209e-1 5.163743504073e-1 4.515850183471e-1 7.544997833105e-1 4.463053704228e-1 5.019018379600e-1 1.796059633121e-1 4.985945941865e-1 4.815796217066e-2 3.472706987535e-2 3.333393586384e-3 3.200893152501e-2 4.613780451032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995183800401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836539993484e-1 5.165738626021e-1 4.498772159726e-1 7.639157452087e-1 4.525849282713e-1 4.977431907748e-1 1.697076310777e-1 4.997542525509e-1 4.670990335059e-2 3.275629405187e-2 2.104959235567e-3 3.236668148704e-2 4.743513646910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993365518881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795387575095e-1 5.184085399481e-1 4.513439052635e-1 7.530154635398e-1 4.499501240086e-1 4.949552338686e-1 1.806964050537e-1 5.016944419999e-1 4.733185009571e-2 3.222543672758e-2 3.942950535861e-3 3.368167461585e-2 4.658073571380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995768974008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807580113806e-1 5.164826656102e-1 4.665076768838e-1 7.463482659974e-1 4.470572337037e-1 4.855946454112e-1 1.912442311873e-1 4.956860924385e-1 4.772932027729e-2 3.378597068867e-2 6.173127641254e-3 3.325724195173e-2 4.514449083639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011810302263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935773031864e-1 5.091211527832e-1 4.795960392251e-1 7.521389270782e-1 4.503638665294e-1 4.622803640886e-1 1.915117205116e-1 5.126792522487e-1 4.498105696962e-2 2.567466306157e-2 7.866311072900e-3 3.411992126040e-2 4.789972424727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996064672440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807729218682e-1 5.172630300807e-1 4.463627604731e-1 7.504687135918e-1 4.536216593467e-1 5.050427746867e-1 1.813228954072e-1 4.963169545169e-1 4.772448129397e-2 3.441676938069e-2 3.762217375043e-3 3.305259369160e-2 4.593690072717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997366065572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811902498593e-1 5.171528744089e-1 4.471883848647e-1 7.683137126051e-1 4.510536872455e-1 5.034359696320e-1 1.700277887107e-1 4.969349338636e-1 4.838754417782e-2 3.368956970315e-2 2.017414375895e-3 3.172655386029e-2 4.624738226519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001537803345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772951698229e-1 5.191350535721e-1 4.560208764590e-1 7.556786376725e-1 4.502271551464e-1 4.903452451692e-1 1.833548173724e-1 5.023812046078e-1 4.598963346017e-2 3.527968009041e-2 3.993487174059e-3 3.403493052811e-2 4.780191227013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003574707451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849768780135e-1 5.144778354706e-1 4.526723821290e-1 7.581417000710e-1 4.550600770002e-1 4.923440289881e-1 1.783098605233e-1 5.009328293876e-1 4.619777448308e-2 3.292150690689e-2 3.753538157522e-3 3.626316587945e-2 4.752313044025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994970774618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778836227085e-1 5.186093049046e-1 4.448801189059e-1 7.506872774158e-1 4.397221770676e-1 5.075025659560e-1 1.814621024242e-1 5.068074020031e-1 4.825842127836e-2 3.418477991214e-2 2.972948281787e-3 3.535479821134e-2 4.664525554882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017444450628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970317553132e-1 5.077082626406e-1 4.396562978068e-1 7.613380485916e-1 4.721638239866e-1 5.125395728835e-1 1.850090196482e-1 4.797211285754e-1 4.828229868525e-2 3.430968673773e-2 5.487596967829e-3 2.695867959290e-2 4.723827919840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985546354113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891195754642e-1 5.872974271706e-1 3.866749071683e-1 5.843025869318e-1 3.897824387037e-1 5.496661442230e-1 2.949258357719e-1 5.201907747529e-1 5.185303742437e-2 6.001227047170e-2 6.101164611458e-2 5.689704727418e-2 5.381266264160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018261925601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941345051479e-1 5.087194132425e-1 4.868818557100e-1 7.454232894815e-1 4.500559182285e-1 4.596581473498e-1 1.978519834928e-1 5.111734196863e-1 4.514297293165e-2 2.446478972703e-2 8.668449397655e-3 3.852290754784e-2 4.756427365798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013357644804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903939576077e-1 5.131145381932e-1 4.694524381055e-1 7.653355366733e-1 4.343687740888e-1 4.764815726676e-1 1.723401332856e-1 5.263909482004e-1 4.698925811757e-2 2.611990148804e-2 4.033762978969e-3 3.872815265148e-2 4.960867074571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978125834479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937239715510e-1 5.864593552906e-1 3.798485389376e-1 5.794384693730e-1 3.955869161936e-1 5.498129202516e-1 2.924067291108e-1 5.209139701787e-1 5.021357458688e-2 6.083167373244e-2 6.400988998508e-2 5.166144564703e-2 5.321837964091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016141505915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959946845209e-1 5.074328484924e-1 4.452287851206e-1 7.564482334968e-1 4.795112975689e-1 5.068188115886e-1 1.912735851540e-1 4.729963023845e-1 4.672444515211e-2 3.393202573321e-2 6.984470583898e-3 2.595914210717e-2 4.683687401217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012075728058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925917505420e-1 5.091089850136e-1 4.624059114155e-1 7.601558050556e-1 4.592993322947e-1 4.960654123347e-1 1.874451127559e-1 4.837619013544e-1 4.831979863870e-2 3.086766668732e-2 7.645947775992e-3 2.877404437022e-2 4.563405981984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995338985941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781603102719e-1 5.190236166405e-1 4.407291603633e-1 7.521035594952e-1 4.537457063866e-1 5.031576166995e-1 1.778226775317e-1 5.054366602031e-1 4.596289736430e-2 3.310982903376e-2 2.926829052704e-3 3.407283971189e-2 4.908728318672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995724747024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796903870000e-1 5.176034380461e-1 4.408638910470e-1 7.539153096326e-1 4.599982494634e-1 5.025067652278e-1 1.791723111412e-1 4.986328563426e-1 4.556201757276e-2 3.329966693498e-2 3.874471051659e-3 3.238624872050e-2 4.821913484331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015004728428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997281861490e-1 5.074530237375e-1 4.613440816965e-1 7.515099528851e-1 4.605318069294e-1 5.088510740015e-1 1.843751293800e-1 4.785805398638e-1 4.974183439093e-2 3.523781790169e-2 5.503770761115e-3 2.727418136529e-2 4.487332936615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038402503232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124251443891e-1 5.032336234879e-1 4.787470619412e-1 7.593951097718e-1 4.985532421306e-1 4.889741458474e-1 1.869286565491e-1 4.498128786267e-1 4.828005388965e-2 2.887564015084e-2 1.307200154607e-2 2.449704842741e-2 4.560789647472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975036866631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970156929666e-1 5.872740663525e-1 4.182639663944e-1 5.499730618353e-1 3.963815734635e-1 5.060775142808e-1 2.887385311882e-1 5.553112323208e-1 4.983064310154e-2 4.284693158804e-2 7.149141943886e-2 6.408357667954e-2 4.774865702106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997192583911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973683626598e-1 5.830101769303e-1 3.757959846241e-1 6.079925707059e-1 4.068184182432e-1 5.117281480226e-1 2.883640938348e-1 5.407403631027e-1 6.109291855189e-2 6.624875211801e-2 5.031826909353e-2 5.774763108589e-2 4.996689493783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024078729188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014406515321e-1 5.058195429363e-1 4.602241405831e-1 7.598211777247e-1 4.550425991909e-1 5.066931386002e-1 1.782489387111e-1 4.917896445704e-1 4.961965633737e-2 3.461989223095e-2 3.328785089553e-3 3.002441723035e-2 4.740614445123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991814921485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004780631987e-1 5.799836510051e-1 4.073999642638e-1 5.959641734546e-1 3.774019242991e-1 5.329409652827e-1 2.964282848704e-1 5.218982101317e-1 5.278458502972e-2 5.494895672339e-2 5.757030814773e-2 6.018074066222e-2 5.383509441610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980610706926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905057211814e-1 5.870168205273e-1 3.834746152808e-1 5.546708364873e-1 4.240848561390e-1 5.424781343144e-1 3.063520890749e-1 5.070740980316e-1 4.658427483946e-2 6.485215849014e-2 6.878429252971e-2 5.095334522742e-2 5.377946480268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020038564966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011036478856e-1 5.049744799596e-1 4.629494550348e-1 7.686318070750e-1 4.533861050910e-1 4.790214773053e-1 1.779702132742e-1 5.094564228370e-1 4.633992616753e-2 2.698925185361e-2 4.990401679453e-3 3.518534938169e-2 4.904002742090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994829726437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792522278084e-1 5.171250789347e-1 4.573804218182e-1 7.527344407807e-1 4.421187449552e-1 4.944260264679e-1 1.812278532330e-1 5.057939431866e-1 4.754772909060e-2 3.061071203957e-2 3.740814432102e-3 3.641666192875e-2 4.645507176157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977317626863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889966187237e-1 5.896214817595e-1 3.890717592374e-1 5.554691223327e-1 4.197366507872e-1 5.463772428777e-1 2.943864870974e-1 5.157447257581e-1 4.688575576731e-2 6.018965097283e-2 6.898861464567e-2 4.934775726750e-2 5.250175963581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998809291401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026950206885e-1 5.786857544513e-1 3.993707660459e-1 6.022836376418e-1 3.960263247898e-1 5.324462436352e-1 2.925791019073e-1 5.125065172117e-1 5.204817156231e-2 5.872742174403e-2 5.616704342483e-2 5.934734986548e-2 5.592593843248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018804867911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027309365511e-1 5.033053979561e-1 4.912768892906e-1 7.563012963977e-1 4.507552747256e-1 4.518858936214e-1 1.893259244161e-1 5.128179487474e-1 4.527207372509e-2 2.489207233403e-2 7.377570026415e-3 3.523714737016e-2 4.762644274961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995409167050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851116040805e-1 5.155126459602e-1 4.525467039403e-1 7.524321811648e-1 4.490466252011e-1 4.947752113520e-1 1.795090328911e-1 5.037114479328e-1 4.672469657596e-2 3.171019625806e-2 3.847057798539e-3 3.355098811737e-2 4.693077577744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973990948677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853358976556e-1 5.923402820150e-1 4.025090278630e-1 5.571983474205e-1 3.933250484562e-1 5.401134068079e-1 2.975862957514e-1 5.272283971117e-1 4.827873927079e-2 5.737929370544e-2 6.837791727047e-2 5.330721652646e-2 5.101107882277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027942490496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022469051766e-1 5.082305717205e-1 4.351222257295e-1 7.724211924694e-1 5.073902679316e-1 5.189552516059e-1 1.735140659606e-1 4.502032226206e-1 4.889220485911e-2 3.207229353836e-2 9.437142911711e-3 2.316492244058e-2 4.629222353129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994957672166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785220874924e-1 5.176416894629e-1 4.561361258085e-1 7.458503652095e-1 4.398129739400e-1 5.061310334275e-1 1.857650244646e-1 4.986164214700e-1 4.985318215034e-2 3.593367930275e-2 3.048850244355e-3 3.235604981037e-2 4.529018938298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990222615110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779192287849e-1 5.187710173427e-1 4.488246554097e-1 7.515367418224e-1 4.437224099242e-1 5.031013737141e-1 1.779666372436e-1 5.049814700580e-1 4.755743936775e-2 3.308628662002e-2 3.150960552011e-3 3.317159498723e-2 4.643279928352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035141015768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188038934219e-1 4.966672473460e-1 4.781012200297e-1 7.457913534321e-1 4.842879841773e-1 4.836218731677e-1 2.043803720792e-1 4.641001821421e-1 4.775614112009e-2 2.576857553564e-2 1.380710737693e-2 2.767180739953e-2 4.438325853945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984230176329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.822212410640e-1 5.888717951026e-1 3.878347315194e-1 5.868038847557e-1 3.933626186323e-1 5.382844052065e-1 3.021586105928e-1 5.159513667308e-1 5.075947769458e-2 6.280610920857e-2 5.795172509846e-2 5.948795535913e-2 5.773625536447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021955455013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043850573379e-1 5.035438001957e-1 4.720420281611e-1 7.621990481515e-1 4.581435408011e-1 4.700105111108e-1 1.833960201934e-1 5.061599447013e-1 4.584051834803e-2 2.677254845209e-2 5.654374610877e-3 3.510655866529e-2 4.870150428359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016802564238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987741766620e-1 5.053804770198e-1 4.679477670532e-1 7.519374809004e-1 4.484735914765e-1 4.914465976787e-1 1.953255693301e-1 4.954139267933e-1 4.785336976962e-2 3.036477234490e-2 6.746443890359e-3 3.144265108896e-2 4.569574023019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011388226892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926653068785e-1 5.090214295474e-1 4.613435855211e-1 7.514953099806e-1 4.479647063046e-1 4.928386698143e-1 1.974078089667e-1 4.951720657342e-1 4.791109421135e-2 3.030457064832e-2 7.813140564248e-3 3.139385177825e-2 4.605668694259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992840012281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996526617519e-1 5.790235316337e-1 4.067087599062e-1 5.821803623697e-1 4.000966122642e-1 4.712849349287e-1 3.019936337648e-1 5.644314837440e-1 5.300412538818e-2 4.835723982854e-2 6.792771547773e-2 6.674860786206e-2 5.143034336160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996193142320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057938312975e-1 5.761894454103e-1 3.971984983838e-1 6.041235960672e-1 4.088208167019e-1 4.716860864654e-1 2.949440636715e-1 5.526793821369e-1 5.615522528944e-2 5.456008484512e-2 5.999627618901e-2 6.292457597559e-2 5.112125988678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008593973229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936601346454e-1 5.088052551767e-1 4.592313427334e-1 7.521117737254e-1 4.458369828732e-1 4.964299170178e-1 1.948218535384e-1 4.937501500010e-1 4.839863047306e-2 3.224884371437e-2 6.408211321222e-3 3.112104277760e-2 4.576983523124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013949490604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884502787038e-1 5.134266928183e-1 4.676767101843e-1 7.545020490703e-1 4.442572864328e-1 4.787056249548e-1 1.846293279308e-1 5.201244821515e-1 4.597582363412e-2 2.602723893716e-2 5.445851641477e-3 3.574335640744e-2 4.898476773747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998657919514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768821037527e-1 5.197554512419e-1 4.326368668284e-1 7.557614868275e-1 4.498987630165e-1 5.105934447785e-1 1.800620563142e-1 5.055481229027e-1 4.712603995133e-2 3.394775504582e-2 2.979266869880e-3 3.498119702947e-2 4.848536495509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995367350910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768303532982e-1 5.199737411102e-1 4.481875037887e-1 7.534507865735e-1 4.446351935387e-1 4.981736746403e-1 1.802364364467e-1 5.069911202229e-1 4.654511664855e-2 3.364396415644e-2 3.516662502292e-3 3.474083302556e-2 4.844196495854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017261209772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971589113787e-1 5.068668523001e-1 4.652694851739e-1 7.625730980847e-1 4.468679060278e-1 4.801088057416e-1 1.821628689615e-1 5.146713257082e-1 4.603052726820e-2 2.676788064843e-2 5.214609701115e-3 3.485832713414e-2 4.871061164380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994469036953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776261739814e-1 5.196822218069e-1 4.467443507362e-1 7.532959377134e-1 4.441188012646e-1 5.069510941187e-1 1.773358956487e-1 5.039324032726e-1 4.824485193566e-2 3.407044712123e-2 2.442495956538e-3 3.323468198743e-2 4.678968140929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993427371865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767592692218e-1 5.193276455882e-1 4.463132554164e-1 7.518086951019e-1 4.391263631601e-1 5.031909124762e-1 1.798992889771e-1 5.121139121464e-1 4.751753078089e-2 3.329056759759e-2 2.819328799838e-3 3.380343807697e-2 4.745716452116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997778103927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795053957948e-1 5.173003135629e-1 4.492072844919e-1 7.621045845201e-1 4.452815790926e-1 5.007874756552e-1 1.747005409052e-1 5.046065692874e-1 4.691071417043e-2 3.307348229069e-2 2.380946973201e-3 3.459412934290e-2 4.732508783905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997523840005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813940448833e-1 5.170740826437e-1 4.453003266451e-1 7.622341559646e-1 4.436243398814e-1 5.061514892928e-1 1.708433886415e-1 5.074377757695e-1 4.685804167372e-2 3.273737134647e-2 1.688949042442e-3 3.430398024484e-2 4.787589397530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020602682014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995771507148e-1 5.054260872901e-1 4.674057732354e-1 7.612466459966e-1 4.596931637027e-1 5.008064124426e-1 1.817762976377e-1 4.807168184702e-1 4.956543470548e-2 3.483532350417e-2 5.655845369158e-3 2.845405574494e-2 4.544367319991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993570479457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773050901559e-1 5.182479113731e-1 4.354610655958e-1 7.521092200188e-1 4.561938283399e-1 5.124169644969e-1 1.816270685503e-1 4.956762645777e-1 4.709154666941e-2 3.594124643252e-2 3.289498793657e-3 3.104459914670e-2 4.716617530597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017699364041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996581398848e-1 5.054369931718e-1 4.542187175973e-1 7.493110548113e-1 4.831855944316e-1 5.064510845978e-1 1.925363301964e-1 4.657267205440e-1 4.748469232244e-2 3.312035550140e-2 7.502463388762e-3 2.735488960352e-2 4.571232798926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996529262653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016155818263e-1 5.798263672239e-1 3.887028256817e-1 6.103998292836e-1 3.958930284823e-1 5.089376979409e-1 2.913396204421e-1 5.388310266863e-1 6.067944846794e-2 6.514567175121e-2 5.171750748209e-2 5.323318864400e-2 5.020746874029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014731423977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949490614154e-1 5.098620863863e-1 4.632105869089e-1 7.485474597002e-1 4.657590147858e-1 5.010156262634e-1 1.887258279936e-1 4.806735390002e-1 4.787240765687e-2 3.378254059704e-2 6.911378768778e-3 2.707106641797e-2 4.635082808278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984963027743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939461039035e-1 5.837603780058e-1 4.090761663246e-1 5.759815281580e-1 3.981374429911e-1 5.037053658819e-1 2.926640286467e-1 5.476792525454e-1 5.422634656311e-2 5.307567088543e-2 6.332612163975e-2 6.247469730248e-2 4.690992489507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996435311337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052956070440e-1 5.779746720308e-1 4.131120601769e-1 5.923582610651e-1 3.964689158178e-1 5.030776691661e-1 2.918501914224e-1 5.378336145318e-1 5.608866384829e-2 5.746809504673e-2 6.013086630743e-2 5.701566245953e-2 4.776103242042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017829725595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011906769213e-1 5.039502269413e-1 4.612743265239e-1 7.494348622506e-1 4.869228028558e-1 4.986432106610e-1 1.945838346926e-1 4.615577702218e-1 4.698632019273e-2 3.193896200180e-2 8.670627734145e-3 2.744335002469e-2 4.523275457327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994195234513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833204478318e-1 5.163505466612e-1 4.514967718093e-1 7.576954628744e-1 4.451632884437e-1 5.000858784820e-1 1.742896192623e-1 5.053007418542e-1 4.716078080739e-2 3.125708978796e-2 2.810159932974e-3 3.223657360151e-2 4.702787316445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993411028515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796119148514e-1 5.177222480613e-1 4.380664703682e-1 7.525154184292e-1 4.518626115192e-1 5.063898093731e-1 1.810740395480e-1 5.026459631832e-1 4.603808655658e-2 3.294097224463e-2 3.344819566534e-3 3.271089495136e-2 4.848777986230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994783485927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813170029447e-1 5.177563944555e-1 4.420784291718e-1 7.524414195927e-1 4.551512671825e-1 5.031980462572e-1 1.780553132717e-1 5.010770722538e-1 4.574892783252e-2 3.323715894469e-2 3.374187087950e-3 3.263185828503e-2 4.871640864643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994500090846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799324130492e-1 5.177400649766e-1 4.495520425110e-1 7.556300824203e-1 4.444771373628e-1 5.054723672235e-1 1.765509724619e-1 5.009626683523e-1 4.811921946082e-2 3.367143491219e-2 2.696721015230e-3 3.319724652791e-2 4.649772057170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994322218263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837479481463e-1 5.159416232414e-1 4.504656251728e-1 7.606468313444e-1 4.458056796422e-1 4.973952241038e-1 1.726664020686e-1 5.064503957978e-1 4.654602883910e-2 3.203223364461e-2 2.384211483436e-3 3.261043251398e-2 4.762958226467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995458754383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821912402796e-1 5.167846519630e-1 4.457500376627e-1 7.609373135388e-1 4.495110374501e-1 5.058530645090e-1 1.717026032239e-1 5.019334842341e-1 4.750030127028e-2 3.229507298627e-2 1.822923728353e-3 3.206079785116e-2 4.711622568624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994716374370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809089879480e-1 5.168066564421e-1 4.487955036184e-1 7.575073930042e-1 4.470858095535e-1 5.026164304893e-1 1.766756516621e-1 5.010473075378e-1 4.772690974692e-2 3.294009830436e-2 2.428799919783e-3 3.357973975516e-2 4.659708638881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018878920965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990594988113e-1 5.073350637552e-1 4.797231910876e-1 7.579384530222e-1 4.510470992569e-1 4.658091053081e-1 1.831550968508e-1 5.130154315997e-1 4.538155315549e-2 2.530416716955e-2 5.615481333115e-3 3.654092478239e-2 4.895385483237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997114323670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782459459463e-1 5.185792982280e-1 4.450841159496e-1 7.542162325135e-1 4.477612537567e-1 5.064206310916e-1 1.789478261244e-1 5.031575828930e-1 4.816461182488e-2 3.354135986338e-2 2.699953280309e-3 3.373341696821e-2 4.656209523002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995331596786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816357923093e-1 5.167067443589e-1 4.496132864043e-1 7.587764645997e-1 4.429596352811e-1 5.026230064369e-1 1.753922683423e-1 5.037867366693e-1 4.803943330517e-2 3.373133929924e-2 2.433426386344e-3 3.306726226413e-2 4.656620112898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019643912494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991392651555e-1 5.069550993680e-1 4.515280259922e-1 7.596693772273e-1 4.819605730676e-1 5.013724313055e-1 1.834396861134e-1 4.741475276957e-1 4.732892523408e-2 3.358908176389e-2 5.872453157059e-3 2.771790847507e-2 4.692355793858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993497771600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983987203745e-1 5.833809522705e-1 3.913414229056e-1 5.878731942095e-1 4.085947997895e-1 5.380373043407e-1 2.912831059648e-1 5.113460114383e-1 4.934743517738e-2 6.273436402208e-2 5.988095678213e-2 5.632723781719e-2 5.495226650770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996467605899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755956752375e-1 5.196432431196e-1 4.496463510783e-1 7.562927274633e-1 4.430684299463e-1 4.991505258684e-1 1.809969784192e-1 5.058286132758e-1 4.754547156339e-2 3.380969268358e-2 2.603761052479e-3 3.519561558376e-2 4.709052060763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008284781253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879698763127e-1 5.142613208848e-1 4.699907955814e-1 7.561585026872e-1 4.417460257973e-1 4.715016878439e-1 1.824760340553e-1 5.224720021527e-1 4.589864224867e-2 2.549450736411e-2 5.620093339752e-3 3.545965437444e-2 4.923563861079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974488926794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936725944991e-1 5.877479572555e-1 3.951518564061e-1 5.799793762903e-1 3.850700911220e-1 5.464155695283e-1 2.818470228298e-1 5.264901738572e-1 5.046701728530e-2 5.646898207716e-2 6.217009515969e-2 5.748369314568e-2 5.152449733772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036534561795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158810988515e-1 4.975786180292e-1 4.748079053961e-1 7.700926792586e-1 4.713337573051e-1 4.699397739894e-1 1.816396508605e-1 4.951330381117e-1 4.624225518272e-2 2.683451333005e-2 9.190415377265e-3 2.944419180383e-2 4.841666429913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021028570589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961282566202e-1 5.085958490636e-1 4.484783165354e-1 7.689246244286e-1 4.690274979774e-1 4.997694490625e-1 1.752417013101e-1 4.894000614831e-1 4.722448530709e-2 3.612672682904e-2 5.055862662817e-3 2.915937613572e-2 4.789636317371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006368554579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827225666778e-1 5.141045040478e-1 4.443636177399e-1 7.744734017776e-1 4.543799473085e-1 4.994356246234e-1 1.719086173491e-1 4.990969265605e-1 4.665297233052e-2 3.432299897117e-2 1.664734047236e-3 3.556434688595e-2 4.767829625928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999947851104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794429137680e-1 5.166640578920e-1 4.481093304390e-1 7.528854863690e-1 4.546957806822e-1 4.978351179501e-1 1.829516148038e-1 4.994257513389e-1 4.663418980038e-2 3.508452521105e-2 3.026994464690e-3 3.571248610620e-2 4.747960227930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992541470726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780075835733e-1 5.195465537585e-1 4.464524337762e-1 7.513611183841e-1 4.436618110461e-1 5.081316113435e-1 1.790956830972e-1 5.005620145423e-1 4.916495547966e-2 3.373715814701e-2 2.524195568979e-3 3.416713038493e-2 4.612922162476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984884696306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895523465582e-1 5.866378167570e-1 3.841304926267e-1 5.914909786080e-1 3.926144327609e-1 5.472611211241e-1 2.896013373014e-1 5.209024737600e-1 5.044734253031e-2 6.201320647422e-2 5.902655295323e-2 5.605322665443e-2 5.515336819707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980791479857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958624389645e-1 5.851610894233e-1 3.954659883011e-1 5.792812548617e-1 3.933359262848e-1 5.431953459588e-1 2.893562383315e-1 5.195822807323e-1 5.035552314872e-2 5.801614366085e-2 6.419584660069e-2 5.561236507683e-2 5.137103851215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014606906803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932285242496e-1 5.108820289407e-1 4.772428023409e-1 7.600159265250e-1 4.472828102954e-1 4.649557394631e-1 1.827460682690e-1 5.173910622688e-1 4.588337619697e-2 2.507830381519e-2 5.940541001755e-3 3.527396195746e-2 4.868576147914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996431338910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804114200937e-1 5.172667745320e-1 4.480672515812e-1 7.554711713777e-1 4.479067485240e-1 5.029165932402e-1 1.780398053444e-1 5.025759278449e-1 4.779646522605e-2 3.308944228741e-2 2.534747444429e-3 3.373170908888e-2 4.662328232514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997219545895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792463216678e-1 5.184954710146e-1 4.414203057181e-1 7.565691093696e-1 4.438669624204e-1 5.081360440753e-1 1.763592853661e-1 5.092546605429e-1 4.718895845041e-2 3.295717253147e-2 2.063819707979e-3 3.335076317754e-2 4.831067185319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011066950564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917829998007e-1 5.108958888226e-1 4.430453229325e-1 7.526664208698e-1 4.731038811316e-1 5.110912807389e-1 1.850388835692e-1 4.822595102390e-1 4.774607156961e-2 3.316052753432e-2 5.631536062350e-3 2.781493877938e-2 4.682968851440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995211498018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803953141901e-1 5.176743358743e-1 4.507943981312e-1 7.549534786527e-1 4.413504222462e-1 5.057640321537e-1 1.766981279163e-1 5.033909236768e-1 4.833517175704e-2 3.340491171299e-2 2.747152498866e-3 3.327218815124e-2 4.643104105631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994169135450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835898084283e-1 5.167132765576e-1 4.430034059225e-1 7.500573287789e-1 4.564557367683e-1 5.006977828359e-1 1.803023706402e-1 5.001863446202e-1 4.540309984198e-2 3.284279850356e-2 3.945398168752e-3 3.243840608385e-2 4.853337829986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977166573700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942081352447e-1 5.860388012822e-1 4.319504206737e-1 5.479042253166e-1 3.887865955672e-1 4.954575816574e-1 2.979172080412e-1 5.574297519775e-1 5.002074795712e-2 4.363396357620e-2 7.266272033586e-2 6.466936648022e-2 4.648705559023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018100908057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936535230580e-1 5.114770905672e-1 4.666767484648e-1 7.554209904420e-1 4.698662195277e-1 4.956072094477e-1 1.846271233445e-1 4.793283863415e-1 4.738742421157e-2 3.218810282965e-2 7.297813525298e-3 2.778976936506e-2 4.678050693162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998471433324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777663026119e-1 5.193005190583e-1 4.461615908320e-1 7.593263751509e-1 4.448375023611e-1 5.049069482918e-1 1.752282414223e-1 5.067820501470e-1 4.767733991892e-2 3.426114960672e-2 2.031857395642e-3 3.261736261864e-2 4.757419390857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001933447964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819502556295e-1 5.153054425763e-1 4.532173979670e-1 7.616957961903e-1 4.431548631340e-1 5.000187717974e-1 1.793720250105e-1 5.028166321966e-1 4.773727423536e-2 3.426808742781e-2 3.088568118514e-3 3.307036599280e-2 4.623796768815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995428944285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791529335483e-1 5.175024600559e-1 4.418982489955e-1 7.534442416244e-1 4.534465933769e-1 5.066266486753e-1 1.806036346760e-1 4.972772669327e-1 4.737019449656e-2 3.530322363762e-2 3.296132662047e-3 3.262067022789e-2 4.688669537631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019875917270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966086718690e-1 5.068738415069e-1 4.638540476842e-1 7.697932365194e-1 4.509450583847e-1 5.025409877050e-1 1.779127786752e-1 4.880833215995e-1 4.954291833903e-2 3.335559731976e-2 5.583462970452e-3 2.898638185291e-2 4.579561284402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002108951100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833073947046e-1 5.158706779066e-1 4.533783203921e-1 7.632833769453e-1 4.409283815132e-1 5.061097934287e-1 1.716078310516e-1 5.017366922595e-1 4.945890430259e-2 3.665975426295e-2 1.692690003635e-3 3.263731108590e-2 4.543782324346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997484631766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769516028499e-1 5.190342058853e-1 4.485053464118e-1 7.571909498043e-1 4.485729727208e-1 4.994783783269e-1 1.767375491848e-1 5.057794465329e-1 4.671125924631e-2 3.515806273415e-2 2.722885782561e-3 3.290660423977e-2 4.773536804589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015959526155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917100920621e-1 5.111024483521e-1 4.469378621314e-1 7.577575401623e-1 4.790933231669e-1 5.077875271170e-1 1.828480357032e-1 4.771420504317e-1 4.775707123259e-2 3.382207169607e-2 5.855356934366e-3 2.710050321877e-2 4.704564394695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998744004211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816383793073e-1 5.169424982319e-1 4.447601422510e-1 7.626164371084e-1 4.488725041759e-1 5.023157285166e-1 1.738002745615e-1 5.042031469028e-1 4.665923663369e-2 3.345754900301e-2 1.889703944487e-3 3.344559949289e-2 4.814280408196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998114660382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833369654514e-1 5.152845031333e-1 4.437133219902e-1 7.644465948729e-1 4.520898382061e-1 5.026537207446e-1 1.723026874758e-1 5.020369426106e-1 4.672797839890e-2 3.305347108109e-2 2.173463408737e-3 3.292091594916e-2 4.737425705949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998034168135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812236843554e-1 5.166976360832e-1 4.474234899508e-1 7.556959362930e-1 4.431138769801e-1 5.029591428648e-1 1.792400312465e-1 5.080031701550e-1 4.745446694485e-2 3.173601776394e-2 2.850635138918e-3 3.447646316870e-2 4.715961718986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988252787794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933411998531e-1 5.856040747969e-1 3.976530826270e-1 5.941680360381e-1 3.821406959890e-1 5.404987640412e-1 2.884253019678e-1 5.234423474300e-1 5.156460711009e-2 5.881348512659e-2 5.794843400288e-2 6.060125067514e-2 5.405150813609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974775651074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944077847770e-1 5.863734533319e-1 3.782470507322e-1 5.797328161176e-1 4.019692255849e-1 5.520049202937e-1 2.836829133890e-1 5.217921537686e-1 4.834233099933e-2 6.110667174485e-2 6.384123709428e-2 5.052877840879e-2 5.274631483210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015197134926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920417083747e-1 5.101136105402e-1 4.619537415695e-1 7.687682556920e-1 4.490860780264e-1 4.802314359433e-1 1.759898722891e-1 5.161827190676e-1 4.645467736682e-2 2.650366809229e-2 4.142266170711e-3 3.429932674642e-2 4.942977504668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995927641202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764209142597e-1 5.190553057486e-1 4.517439258769e-1 7.519504870347e-1 4.427095997235e-1 4.987874611692e-1 1.806954511661e-1 5.079860837136e-1 4.734659043371e-2 3.482970971765e-2 2.863297773307e-3 3.458483596335e-2 4.695397862149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021911413245e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997913339431e-1 5.063317789600e-1 4.615049175290e-1 7.659943372569e-1 4.566826743426e-1 4.802999002510e-1 1.764100392191e-1 5.112564491397e-1 4.626298103135e-2 2.677109616544e-2 3.787364442742e-3 3.688878913349e-2 4.992975183122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016038487088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968271572489e-1 5.084092956489e-1 4.424882025079e-1 7.667975679592e-1 4.681150487988e-1 5.109350876984e-1 1.751888248026e-1 4.851310023243e-1 4.884534411432e-2 3.346822248511e-2 3.461215083125e-3 2.937739978678e-2 4.699411862979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998012956577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788614382785e-1 5.176818387942e-1 4.497971397319e-1 7.614093171479e-1 4.397541043546e-1 5.051948162462e-1 1.763198230961e-1 5.049083165438e-1 4.849629738304e-2 3.433601162630e-2 2.164012270635e-3 3.291629409859e-2 4.617354700529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998010487996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789288416058e-1 5.178497580667e-1 4.405235633817e-1 7.628941102180e-1 4.478469892566e-1 5.054469477722e-1 1.723983752285e-1 5.081980470002e-1 4.682090363276e-2 3.460691054664e-2 1.698908571401e-3 3.269040082992e-2 4.810673188618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984700729006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864210691272e-1 5.866309198941e-1 4.025697707200e-1 5.877950710357e-1 3.838855734796e-1 5.346977284662e-1 2.976181283038e-1 5.205614535044e-1 5.176691244377e-2 5.936314923169e-2 5.905552723826e-2 6.024853414067e-2 5.408689142061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013955154702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971215450085e-1 5.075251125252e-1 4.511438945670e-1 7.551009717752e-1 4.668340718307e-1 5.026764586772e-1 1.837447499923e-1 4.871400675743e-1 4.748269645836e-2 3.298212015344e-2 5.169479789233e-3 2.950334761279e-2 4.753063873812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992643784879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770070897685e-1 5.196913904485e-1 4.419910885316e-1 7.536677129222e-1 4.442694175396e-1 5.085361923354e-1 1.782923977636e-1 5.058579557320e-1 4.802084561249e-2 3.324173677979e-2 2.557596200760e-3 3.270620438861e-2 4.680415685587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992913428673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766658791670e-1 5.187035699957e-1 4.511542511009e-1 7.530289590454e-1 4.359339334924e-1 5.009578192929e-1 1.808040103119e-1 5.124072830385e-1 4.778328094657e-2 3.227891030092e-2 2.813816796229e-3 3.355105801788e-2 4.683065716682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017081519906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973292112587e-1 5.076428922366e-1 4.464259678739e-1 7.515007854100e-1 4.808681568043e-1 5.069805487667e-1 1.895739045509e-1 4.753810871645e-1 4.713088905063e-2 3.369963314752e-2 7.174307373424e-3 2.649627130576e-2 4.687786496322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977213402161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885745432762e-1 5.870454166285e-1 3.828637383007e-1 5.677356854873e-1 4.104272218568e-1 5.481343605647e-1 2.982468520494e-1 5.145430655704e-1 4.829406330518e-2 6.163337328786e-2 6.676018130394e-2 5.124916646227e-2 5.170573406747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015292224174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932940302863e-1 5.101270856890e-1 4.639554813143e-1 7.607041731193e-1 4.456045844235e-1 4.813335014398e-1 1.789500489256e-1 5.191666941191e-1 4.660815786879e-2 2.634740510002e-2 4.757866733677e-3 3.559172353901e-2 4.885147161572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997241367408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796819550514e-1 5.182928717791e-1 4.428717206610e-1 7.562106745067e-1 4.423480798073e-1 5.069332653659e-1 1.791513048317e-1 5.053175265129e-1 4.819197782794e-2 3.325911457210e-2 2.844230085646e-3 3.500628764428e-2 4.713235876173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994166003725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789992566062e-1 5.183928971100e-1 4.452447604277e-1 7.599356834073e-1 4.484519231076e-1 5.061045953591e-1 1.727718333117e-1 5.029806900730e-1 4.743522229403e-2 3.229952603134e-2 1.974875159073e-3 3.247004799624e-2 4.710469284165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999828853246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819399215018e-1 5.164990024287e-1 4.511329321652e-1 7.564355285046e-1 4.481763994679e-1 4.982468383207e-1 1.799796839273e-1 5.039541289519e-1 4.660592374954e-2 3.236310044061e-2 3.307105333917e-3 3.348094712274e-2 4.770734133159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999214862151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829054183137e-1 5.155453023284e-1 4.547675634059e-1 7.542720445584e-1 4.438721656716e-1 4.945716405584e-1 1.807756482522e-1 5.070935616795e-1 4.717810670550e-2 3.215603804961e-2 3.925744012087e-3 3.509264554414e-2 4.705898307172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017971094457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991550609458e-1 5.060389655185e-1 4.888875151073e-1 7.454346544352e-1 4.500160658332e-1 4.555028087180e-1 1.951307118297e-1 5.165443712582e-1 4.483183704484e-2 2.437202225575e-2 8.126092561316e-3 3.613514846508e-2 4.779584048428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992324188275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803952404255e-1 5.178966749084e-1 4.409765068448e-1 7.506699275535e-1 4.490198938282e-1 5.031704004089e-1 1.789864890033e-1 5.063929050231e-1 4.595577004402e-2 3.263849955459e-2 2.844066142938e-3 3.433648706048e-2 4.904132747732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995655905758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814561322012e-1 5.172260480184e-1 4.500629515900e-1 7.611576403920e-1 4.443403060603e-1 5.024513385081e-1 1.719609342620e-1 5.053856783423e-1 4.763278586938e-2 3.193417378814e-2 2.193962307654e-3 3.293092095542e-2 4.692303346335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997701272578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829882673504e-1 5.152611804043e-1 4.544759748396e-1 7.561733210136e-1 4.482984191855e-1 4.969252120098e-1 1.796913826249e-1 5.005737744472e-1 4.748923137188e-2 3.152453186702e-2 3.819793423099e-3 3.430279769417e-2 4.617738634646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997229113796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833622285800e-1 5.157731870330e-1 4.482992799721e-1 7.560955038366e-1 4.475629427124e-1 4.997557290843e-1 1.788553665938e-1 5.055267798622e-1 4.681559893526e-2 3.098998982365e-2 3.747107829324e-3 3.323746361764e-2 4.720793591572e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998304693321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215179146735e0 4.004360343712e-1 1.176573145686e0 1.139857612362e0 1.872979840741e0 1.401857013922e-1 7.552662790664e-2 -7.010474132364e-2 5.251615262201e-3 1.667370767201e-2 1.255443948900e-2 9.568268334818e-3 3.623294693300e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993497803605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216521143665e0 3.993220162261e-1 1.694322931852e0 1.130766106896e0 1.355167387942e0 -1.447165139131e-2 7.449760148623e-2 8.985463929479e-2 4.064245552473e-3 1.119985197907e-2 1.262559224459e-2 1.473986979963e-2 4.888068058669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982232198952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199387149711e0 4.095925215600e-1 1.697206991490e0 1.127766684032e0 1.341084857394e0 -1.211651029717e-2 7.577643542171e-2 9.589538382088e-2 3.874455638919e-3 1.140012060598e-2 1.279945013607e-2 1.501482234993e-2 4.549837089369e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990007413675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202909766689e0 4.071173138394e-1 1.160607291116e0 1.142358118021e0 1.871707287085e0 1.468618544770e-1 7.760387836299e-2 -6.723705830403e-2 5.096488881730e-3 1.729801725809e-2 1.246885126282e-2 9.806899843775e-3 3.408705142835e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995181298269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225783219802e0 3.947897032871e-1 1.695285513309e0 1.137199857859e0 1.346160059293e0 -1.466016644670e-2 7.511301482687e-2 8.843884337995e-2 4.004148297373e-3 1.108419198189e-2 1.253344919687e-2 1.469362817247e-2 4.755835310734e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988713301135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208128608328e0 4.040107884966e-1 1.690923806125e0 1.129179571607e0 1.349410013340e0 -1.122256282255e-2 7.589436449397e-2 9.447239919415e-2 4.187863336501e-3 1.124379842113e-2 1.286858787775e-2 1.478621566495e-2 4.829847072893e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996467273075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229452088368e0 3.932502384929e-1 1.170768328533e0 1.144085876115e0 1.866579676530e0 1.392129278001e-1 7.360533775831e-2 -6.735620015526e-2 5.090299250971e-3 1.616334596750e-2 1.271446268343e-2 9.045752344488e-3 3.855139386178e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992611302537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216878891003e0 4.014852834260e-1 1.662985399157e0 1.125160640482e0 1.389496197287e0 -5.888904672149e-3 7.614204235118e-2 7.852932043924e-2 3.765189465638e-3 1.141444428025e-2 1.248459875496e-2 1.539101238533e-2 4.767188179049e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949975268049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157487880922e0 4.324338963906e-1 1.118945982175e0 1.113885012028e0 1.840241381325e0 1.917505280628e-1 8.793016076028e-2 -4.450635403274e-2 5.369111576406e-3 1.743500315282e-2 1.521216793165e-2 9.555677862586e-3 4.234819895604e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982615230867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201311941393e0 4.093868274494e-1 1.666679272618e0 1.128632751563e0 1.361617754365e0 -3.745531228755e-3 7.982166401976e-2 9.028675223462e-2 4.056271419415e-3 1.144313337039e-2 1.255205246106e-2 1.556331592634e-2 5.009025275124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982832185093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207566917571e0 4.060593592351e-1 1.677870017632e0 1.119992449869e0 1.371046577505e0 -7.879373994177e-3 7.653323012528e-2 8.430191045454e-2 3.822200022416e-3 1.139695471813e-2 1.250653126504e-2 1.507657968342e-2 4.538831006461e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981420825002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200294099572e0 4.090786729100e-1 1.707927651961e0 1.115551701406e0 1.332217166040e0 -1.251822237474e-2 7.820909949625e-2 1.021608960671e-1 4.144096940911e-3 1.123361719574e-2 1.314770394581e-2 1.506948870974e-2 4.904853133453e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970646886291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188337867054e0 4.168131502308e-1 1.675378414018e0 1.118034998055e0 1.345834971347e0 -3.748846763455e-3 7.941236540957e-2 1.020420938096e-1 4.054056296865e-3 1.158827247005e-2 1.306123206570e-2 1.517636568044e-2 4.661946617339e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963869773041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173396151752e0 4.242288858934e-1 1.675404175332e0 1.113893261970e0 1.335335551578e0 7.171756727233e-4 8.126426521744e-2 1.102965868431e-1 4.068414480015e-3 1.155507881727e-2 1.375054153027e-2 1.519796272965e-2 4.761721225001e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003213047190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235765983056e0 3.895136094993e-1 1.692398150025e0 1.149921252097e0 1.357596058232e0 -1.729702206395e-2 7.035223777721e-2 7.874339346692e-2 3.910106269674e-3 1.097512503748e-2 1.213376819934e-2 1.439667783945e-2 4.803707755575e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978563413249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200145710014e0 4.089606746778e-1 1.154222405277e0 1.126989754391e0 1.852749940274e0 1.604147068587e-1 8.057789841811e-2 -5.465691551506e-2 5.321006397141e-3 1.686866010291e-2 1.361365818292e-2 9.219550152128e-3 4.136364018602e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985093315299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210213393705e0 4.035420431369e-1 1.170827032706e0 1.130438962039e0 1.854362428561e0 1.525692594263e-1 7.584227553030e-2 -6.089503475070e-2 5.264569284567e-3 1.644659851850e-2 1.327580176567e-2 9.217216934816e-3 3.988768442374e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964168474408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173854214931e0 4.235387342077e-1 1.667614239160e0 1.127113501780e0 1.328665408608e0 3.106407999016e-3 8.066791834728e-2 1.101339871332e-1 4.255101896768e-3 1.161021919143e-2 1.363440026698e-2 1.512781594367e-2 4.846524943755e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.123819334948e-2" y3="-1.086994817061e-2" z3="2.511434776792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190420350267e0" y3="6.970224714011e-1" z3="-1.074920128153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153847962821e0" y3="2.143915051333e0" z3="-3.614687064549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.400604620205e-2" y3="2.892968387889e0" z3="4.077027957595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517339869926e0" y3="-1.131467310804e-3" z3="5.993249148810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270326390044e0" y3="6.826261399556e-1" z3="-2.369482949933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278310126868e0" y3="2.196279352050e0" z3="-1.698361585273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518652204193e0" y3="2.871965061879e0" z3="1.385783746283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952667117150e0" y3="1.938314290632e-2" z3="2.954817449071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711351514698e0" y3="7.238824158520e-1" z3="-2.709573573353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689377187680e0" y3="2.147185807620e0" z3="-3.356524142892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910142989228e0" y3="2.894191299423e0" z3="-2.379488486781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379055065081e0" y3="-1.436924124751e-2" z3="-4.630651984194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183335156431e0" y3="6.902904796210e-1" z3="-1.257740186511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217152101674e0" y3="2.141778468858e0" z3="-3.605671925132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402747142153e0" y3="2.874076925316e0" z3="4.379013904129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881514495659e0" y3="-1.659029156274e-2" z3="1.144852296273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650339788586e0" y3="6.859269462954e-1" z3="-2.224043006539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661618934170e0" y3="2.188453865373e0" z3="-7.486237014024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865835838278e0" y3="2.853885773887e0" z3="3.837876340561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230248088317e1" y3="-1.054251996940e-2" z3="2.301771717059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106587338957e1" y3="7.008475443929e-1" z3="2.349885561749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106561011251e1" y3="2.138884640500e0" z3="3.679400004145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227568584223e1" y3="2.862792640878e0" z3="3.958176178138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471762671265e1" y3="1.720930405399e-2" z3="-4.394630542221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351549432922e1" y3="6.945576199016e-1" z3="1.115866682817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346899826161e1" y3="2.150141355950e0" z3="-5.761808502977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473955909020e1" y3="2.904739000280e0" z3="-1.508643977993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723981990143e1" y3="-2.791540663919e-2" z3="-3.614550965022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593425687648e1" y3="7.397401002801e-1" z3="-4.135598952980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599118414787e1" y3="2.170575932224e0" z3="-1.615130242229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719112621484e1" y3="2.837929251821e0" z3="-9.197838301219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969299762284e1" y3="2.691920640217e-2" z3="-1.041960255644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846544070584e1" y3="7.405429233884e-1" z3="-1.667717969238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842421704077e1" y3="2.117964909339e0" z3="-1.744882816979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965841386804e1" y3="2.881713923085e0" z3="-3.049179886093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.559293141045e-2" y3="4.243480742178e0" z3="3.263402406020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234853636046e0" y3="4.954502054431e0" z3="3.532204564759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230629783628e0" y3="6.381255531404e0" z3="5.222587251718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.739739720164e-4" y3="7.092047398050e0" z3="5.707140245562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496898372382e0" y3="4.272845179748e0" z3="3.669745002883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256094988812e0" y3="4.975410928910e0" z3="4.708478265328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243275354324e0" y3="6.373962905060e0" z3="5.510212176541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477085090622e0" y3="7.110154649365e0" z3="4.230902651508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936019099119e0" y3="4.286128379963e0" z3="1.798922526349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722138230652e0" y3="4.976706624475e0" z3="3.800874853388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731152587329e0" y3="6.400418176503e0" z3="3.502053651161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926719926591e0" y3="7.069049793383e0" z3="9.301275511774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388417850366e0" y3="4.239332230294e0" z3="2.582294088069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151877023656e0" y3="4.960987744696e0" z3="2.362613937821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164608953971e0" y3="6.381916644151e0" z3="1.748032594724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390179538910e0" y3="7.049930390796e0" z3="8.941523952838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845327108813e0" y3="4.255592689868e0" z3="5.532306722535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613512219962e0" y3="4.955102708443e0" z3="4.458696302238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609096752901e0" y3="6.361351557928e0" z3="3.224814139193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849792546994e0" y3="7.052208656678e0" z3="2.901199750878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229739869966e1" y3="4.257347935785e0" z3="5.330432607269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107383422675e1" y3="4.970685899016e0" z3="6.293615647325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105697331253e1" y3="6.391544844977e0" z3="5.063427834170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230466822382e1" y3="7.118856843576e0" z3="4.200513905906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475340571162e1" y3="4.307557295716e0" z3="2.413412122745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354475263658e1" y3="4.985997939500e0" z3="4.608027584573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354256785933e1" y3="6.398739038681e0" z3="4.976419346492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477199152106e1" y3="7.099873242646e0" z3="3.788781755062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721935350394e1" y3="4.270569887801e0" z3="4.877336753991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598488352637e1" y3="4.989782816193e0" z3="1.892117944374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597735082570e1" y3="6.389260343877e0" z3="2.537983645267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718697619119e1" y3="7.130332320505e0" z3="-4.903660402681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967772825265e1" y3="4.273093347155e0" z3="1.288956359752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843588328395e1" y3="4.939206072162e0" z3="1.386798070764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848478030297e1" y3="6.385836577706e0" z3="-1.052551473212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968899228051e1" y3="7.106938564771e0" z3="3.678134091599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.573020886866e-2" y3="8.491242166747e0" z3="4.158674495757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223950849741e0" y3="9.223186316805e0" z3="3.835909933036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225718085712e0" y3="1.065681233139e1" z3="2.565595770035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.041934976634e-2" y3="1.137848542590e1" z3="5.024221636982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454813741913e0" y3="8.474610979700e0" z3="2.188393883810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200929847452e0" y3="9.165537854366e0" z3="2.354328924345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217803705213e0" y3="1.063739573218e1" z3="-2.096121437422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488501938576e0" y3="1.135797394064e1" z3="-2.205907639806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897908728487e0" y3="8.456056132772e0" z3="-3.609891007996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630586895434e0" y3="9.202455553847e0" z3="-2.456285705622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685140357635e0" y3="1.065389226485e1" z3="-3.445185147401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912693586193e0" y3="1.133781256861e1" z3="1.049432459738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415920838741e0" y3="8.471813627205e0" z3="-2.410904149913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156234771759e0" y3="9.231991514313e0" z3="-4.108810749045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150934436426e0" y3="1.064775572510e1" z3="-1.963517425744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360626150897e0" y3="1.131687823459e1" z3="1.552391012355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838681391162e0" y3="8.451553694159e0" z3="-1.399389778812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620247653146e0" y3="9.221449178052e0" z3="4.121831697012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611662066306e0" y3="1.059368580361e1" z3="1.128076923681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857760704337e0" y3="1.131212161833e1" z3="1.441098845888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232290062999e1" y3="8.453960482602e0" z3="6.207171929338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111184319072e1" y3="9.192189897839e0" z3="-2.815548438935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108291771203e1" y3="1.064395139202e1" z3="-3.730804938094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228710839620e1" y3="1.134637771853e1" z3="3.151023669755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479647049723e1" y3="8.498027113846e0" z3="1.218554029626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355932095326e1" y3="9.125049691937e0" z3="-2.364204326706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353991563779e1" y3="1.068735312188e1" z3="-2.995815558691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477655348504e1" y3="1.138170768130e1" z3="-2.412482847878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721570382068e1" y3="8.560999653912e0" z3="2.016973341937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598745446890e1" y3="9.240016313977e0" z3="9.837363406764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599122011131e1" y3="1.066811831975e1" z3="1.490142894927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722750226641e1" y3="1.134311200685e1" z3="1.158368471942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966457313787e1" y3="8.513869787631e0" z3="3.866436458598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842823875801e1" y3="9.233402036706e0" z3="3.078062193574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072437079e1" y3="1.065902411829e1" z3="2.936307109828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967503175796e1" y3="1.136740648231e1" z3="2.878897036187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.261357806123e-3" y3="1.275893091572e1" z3="-3.608299512324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203319093554e0" y3="1.350274858994e1" z3="1.246411859103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224698050805e0" y3="1.491070498144e1" z3="5.440403941315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.765089537674e-2" y3="1.564604596150e1" z3="-3.216879862802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493120505503e0" y3="1.275371889719e1" z3="4.309014814217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257892500490e0" y3="1.345147352088e1" z3="-3.041673983058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278932769207e0" y3="1.493024884866e1" z3="-3.575375306857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488600359693e0" y3="1.562922718379e1" z3="8.801277676975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911101538463e0" y3="1.274878509140e1" z3="2.839536791368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688798335360e0" y3="1.346488902357e1" z3="2.085654541910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680934436971e0" y3="1.490308951555e1" z3="2.479920824517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912245745547e0" y3="1.560161747549e1" z3="3.555951408332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372525133124e0" y3="1.273721532353e1" z3="3.237162879348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147115047349e0" y3="1.345313835388e1" z3="3.695999450808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150914965715e0" y3="1.487265915299e1" z3="3.686436784295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379011987987e0" y3="1.554863755396e1" z3="2.575845258818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848703902260e0" y3="1.272273554772e1" z3="2.324827936252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600721615854e0" y3="1.344079236986e1" z3="2.914228150983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583697162746e0" y3="1.484510926809e1" z3="2.182101583229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806906968808e0" y3="1.557298744486e1" z3="-1.494489302950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229658448835e1" y3="1.273788981768e1" z3="2.517099501726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106754277696e1" y3="1.341290263487e1" z3="2.314628326713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109352186209e1" y3="1.483072180389e1" z3="-9.089093003749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233402591628e1" y3="1.556616068736e1" z3="5.856025349994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473161622475e1" y3="1.277890534779e1" z3="1.605291136819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352937734178e1" y3="1.346756490101e1" z3="2.672838849428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352335595730e1" y3="1.490420738591e1" z3="2.398938241568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477157748552e1" y3="1.563610933475e1" z3="3.089051488085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725726952492e1" y3="1.278498315605e1" z3="-7.947754950252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596766982156e1" y3="1.353325978978e1" z3="-2.464064448105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599729194413e1" y3="1.494749266793e1" z3="3.280710665551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721996158966e1" y3="1.562851622736e1" z3="3.953033116937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968564776339e1" y3="1.279131021185e1" z3="2.543417310393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847984835354e1" y3="1.351145581733e1" z3="2.336453427626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846432348155e1" y3="1.490777336278e1" z3="3.253665875278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969363184718e1" y3="1.561782207284e1" z3="2.721009697563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.153627314351e-4" y3="1.710820075754e1" z3="-9.334882347711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231432634704e0" y3="1.777549907979e1" z3="3.106343250812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218238308753e0" y3="1.918796231896e1" z3="3.254137074662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.021207746123e-2" y3="1.988076577130e1" z3="2.359308555044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473048602565e0" y3="1.703105365172e1" z3="2.456987236883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267877289400e0" y3="1.777703462101e1" z3="1.775204384596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264327164700e0" y3="1.916056211764e1" z3="2.659645719663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505454698845e0" y3="1.987262538420e1" z3="2.661397093176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902709097735e0" y3="1.700523249624e1" z3="3.333729382207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704321768449e0" y3="1.773281771398e1" z3="3.711926534537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718467735585e0" y3="1.916150714934e1" z3="3.158988130469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946032051035e0" y3="1.987971982187e1" z3="2.045095916072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397906805386e0" y3="1.697661844582e1" z3="-7.766848984661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120410700033e0" y3="1.772900679538e1" z3="-1.232482464913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162762792652e0" y3="1.917630040720e1" z3="1.656538596326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382950760259e0" y3="1.985193356399e1" z3="9.243539212912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848119281357e0" y3="1.703064423260e1" z3="3.330841476206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640755362996e0" y3="1.773220240424e1" z3="8.438625076210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629359627775e0" y3="1.913071863882e1" z3="9.780789701217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859122409320e0" y3="1.983353962464e1" z3="1.338700667444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230200324420e1" y3="1.698588621647e1" z3="-2.643028529753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105909286982e1" y3="1.771859448259e1" z3="-2.105100820725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108072315956e1" y3="1.912146478755e1" z3="9.722144301342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231189079665e1" y3="1.984764546277e1" z3="1.257094505558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479233555618e1" y3="1.703261869183e1" z3="2.242919658405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358560855082e1" y3="1.774176853003e1" z3="-1.801089990736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354334637754e1" y3="1.917953348266e1" z3="4.600525589139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475405395120e1" y3="1.987762475039e1" z3="3.440653435973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722462497499e1" y3="1.704691898902e1" z3="4.414870623922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599877517553e1" y3="1.774929738045e1" z3="3.203809915872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600345359123e1" y3="1.916351200661e1" z3="1.175278693311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721484912147e1" y3="1.984210470361e1" z3="6.024506926028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968660619933e1" y3="1.705556089170e1" z3="3.655263352310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845261864240e1" y3="1.776287042618e1" z3="4.319253888988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844460701560e1" y3="1.917161574086e1" z3="2.825827382644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967115054220e1" y3="1.989361588874e1" z3="2.233992857235e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.296676590909e-1" y3="1.654427283020e1" z3="-1.452426783354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673995238274e0" y3="1.729816943784e1" z3="-1.296714711472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303012691678e1" y3="1.734402036196e1" z3="-1.475147086603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383936594900e0" y3="1.415733874687e1" z3="-1.582063850397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042475831507e1" y3="1.511560532359e1" z3="-1.382091016537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661459576208e1" y3="1.324561090191e1" z3="-1.304303514520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147579748844e0" y3="9.748081114741e0" z3="-1.350301683352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906285417418e0" y3="8.847892794719e0" z3="-1.584656039953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353362033318e1" y3="9.866770949550e0" z3="-1.477792344656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099248737274e0" y3="8.715447539798e0" z3="-1.544145617122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043521052775e1" y3="8.698133556161e0" z3="-1.468366094455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788363278490e1" y3="6.784869544655e0" z3="-1.279642201167e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.770865682886e0" y3="2.630948316351e0" z3="-1.577803573497e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535245604191e0" y3="2.632167650377e0" z3="-1.531519754086e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393629840457e1" y3="2.620218316286e0" z3="-1.362035851762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284155641235e0" y3="1.474931337957e0" z3="-1.446082057015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767936967499e0" y3="1.527593346564e0" z3="-1.392379484779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656917237484e1" y3="2.486280717960e-1" z3="-1.618853175044e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0112,-.0109,.0251;-1.1904,.697,-.1075;-1.1538,2.1439,-.3615;.034,2.893,.0408;2.5173,-.0011,.0599;1.2703,.6826,-.2369;1.2783,2.1963,-.1698;2.5187,2.872,.1386;4.9527,.0194,.0295;3.7114,.7239,-.0271;3.6894,2.1472,-.0336;4.9101,2.8942,-.2379;7.3791,-.0144,-.0463;6.1833,.6903,-.1258;6.2172,2.1418,-.3606;7.4027,2.8741,.0438;9.8815,-.0166,.1145;8.6503,.6859,-.2224;8.6616,2.1885,-.0749;9.8658,2.8539,.3838;12.3025,-.0105,.2302;11.0659,.7008,.235;11.0656,2.1389,.3679;12.2757,2.8628,.3958;14.7176,.0172,-.0439;13.5155,.6946,.1116;13.469,2.1501,-.0576;14.7396,2.9047,-.1509;17.2398,-.0279,-.3615;15.9343,.7397,-.4136;15.9912,2.1706,-.1615;17.1911,2.8379,-.092;19.693,.0269,-.0104;18.4654,.7405,-.1668;18.4242,2.118,-.1745;19.6584,2.8817,-.3049;.0156,4.2435,.3263;-1.2349,4.9545,.3532;-1.2306,6.3813,.5223;-.0008,7.092,.5707;2.4969,4.2728,.367;1.2561,4.9754,.4708;1.2433,6.374,.551;2.4771,7.1102,.4231;4.936,4.2861,.1799;3.7221,4.9767,.3801;3.7312,6.4004,.3502;4.9267,7.069,.093;7.3884,4.2393,.2582;6.1519,4.961,.2363;6.1646,6.3819,.1748;7.3902,7.0499,.0894;9.8453,4.2556,.5532;8.6135,4.9551,.4459;8.6091,6.3614,.3225;9.8498,7.0522,.2901;12.2974,4.2573,.533;11.0738,4.9707,.6294;11.057,6.3915,.5063;12.3047,7.1189,.4201;14.7534,4.3076,.2413;13.5448,4.986,.4608;13.5426,6.3987,.4976;14.772,7.0999,.3789;17.2194,4.2706,.0488;15.9849,4.9898,.1892;15.9774,6.3893,.2538;17.187,7.1303,-.049;19.6777,4.2731,.1289;18.4359,4.9392,.1387;18.4848,6.3858,-.0105;19.689,7.1069,.3678;-.0257,8.4912,.4159;-1.224,9.2232,.3836;-1.2257,10.6568,.2566;-.0204,11.3785,.0502;2.4548,8.4746,.2188;1.2009,9.1655,.0235;1.2178,10.6374,-.2096;2.4885,11.358,-.0221;4.8979,8.4561,-.361;3.6306,9.2025,-.2456;3.6851,10.6539,-.0345;4.9127,11.3378,.1049;7.4159,8.4718,-.2411;6.1562,9.232,-.4109;6.1509,10.6478,-.0196;7.3606,11.3169,.1552;9.8387,8.4516,-.1399;8.6202,9.2214,.0412;8.6117,10.5937,.1128;9.8578,11.3121,.1441;12.3229,8.454,.0621;11.1118,9.1922,-.2816;11.0829,10.644,-.0373;12.2871,11.3464,.0315;14.7965,8.498,.1219;13.5593,9.125,-.2364;13.5399,10.6874,-.2996;14.7766,11.3817,-.0241;17.2157,8.561,.2017;15.9875,9.24,.0984;15.9912,10.6681,.0149;17.2275,11.3431,.1158;19.6646,8.5139,.3866;18.4282,9.2334,.3078;18.4307,10.659,.2936;19.675,11.3674,.2879;-.0073,12.7589,-.0361;-1.2033,13.5027,.1246;-1.2247,14.9107,.0544;-.0177,15.646,-.3217;2.4931,12.7537,.0431;1.2579,13.4515,-.3042;1.2789,14.9302,-.3575;2.4886,15.6292,.088;4.9111,12.7488,.284;3.6888,13.4649,.2086;3.6809,14.9031,.248;4.9122,15.6016,.3556;7.3725,12.7372,.3237;6.1471,13.4531,.3696;6.1509,14.8727,.3686;7.379,15.5486,.2576;9.8487,12.7227,.2325;8.6007,13.4408,.2914;8.5837,14.8451,.2182;9.8069,15.573,-.1494;12.2966,12.7379,.2517;11.0675,13.4129,.2315;11.0935,14.8307,-.0909;12.334,15.5662,.0586;14.7316,12.7789,.1605;13.5294,13.4676,.2673;13.5234,14.9042,.2399;14.7716,15.6361,.3089;17.2573,12.785,-.0795;15.9677,13.5333,-.0246;15.9973,14.9475,.3281;17.22,15.6285,.3953;19.6856,12.7913,.2543;18.4798,13.5115,.2336;18.4643,14.9078,.3254;19.6936,15.6178,.2721;.0004,17.1082,-.0933;-1.2314,17.7755,.3106;-1.2182,19.188,.3254;.0202,19.8808,.2359;2.473,17.0311,.2457;1.2679,17.777,.1775;1.2643,19.1606,.266;2.5055,19.8726,.2661;4.9027,17.0052,.3334;3.7043,17.7328,.3712;3.7185,19.1615,.3159;4.946,19.8797,.2045;7.3979,16.9766,-.0777;6.1204,17.729,-.0012;6.1628,19.1763,.1657;7.383,19.8519,.0924;9.8481,17.0306,.0333;8.6408,17.7322,.0844;8.6294,19.1307,.0978;9.8591,19.8335,.1339;12.302,16.9859,-.2643;11.0591,17.7186,-.0211;11.0807,19.1215,.0972;12.3119,19.8476,.1257;14.7923,17.0326,.2243;13.5856,17.7418,-.1801;13.5433,19.1795,.046;14.7541,19.8776,.0344;17.2246,17.0469,.4415;15.9988,17.7493,.3204;16.0035,19.1635,.1175;17.2148,19.8421,.0602;19.6866,17.0556,.3655;18.4526,17.7629,.4319;18.4446,19.1716,.2826;19.6712,19.8936,.2234;-.1297,16.5443,-1.4524;6.674,17.2982,-1.2967;13.0301,17.344,-1.4751;1.3839,14.1573,-1.5821;10.4248,15.1156,-1.3821;16.6146,13.2456,-1.3043;1.1476,9.7481,-1.3503;6.9063,8.8479,-1.5847;13.5336,9.8668,-1.4778;4.0992,8.7154,-1.5441;10.4352,8.6981,-1.4684;17.8836,6.7849,-1.2796;-1.7709,2.6309,-1.5778;5.5352,2.6322,-1.5315;13.9363,2.6202,-1.362;1.2842,1.4749,-1.4461;8.7679,1.5276,-1.3924;16.5692,.2486,-1.6189;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="166">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.123819334948e-2" y3="-1.086994817061e-2" z3="2.511434776792e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190420350267e0" y3="6.970224714011e-1" z3="-1.074920128153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153847962821e0" y3="2.143915051333e0" z3="-3.614687064549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.400604620205e-2" y3="2.892968387889e0" z3="4.077027957595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517339869926e0" y3="-1.131467310804e-3" z3="5.993249148810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270326390044e0" y3="6.826261399556e-1" z3="-2.369482949933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278310126868e0" y3="2.196279352050e0" z3="-1.698361585273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518652204193e0" y3="2.871965061879e0" z3="1.385783746283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952667117150e0" y3="1.938314290632e-2" z3="2.954817449071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711351514698e0" y3="7.238824158520e-1" z3="-2.709573573353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689377187680e0" y3="2.147185807620e0" z3="-3.356524142892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910142989228e0" y3="2.894191299423e0" z3="-2.379488486781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379055065081e0" y3="-1.436924124751e-2" z3="-4.630651984194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183335156431e0" y3="6.902904796210e-1" z3="-1.257740186511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217152101674e0" y3="2.141778468858e0" z3="-3.605671925132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402747142153e0" y3="2.874076925316e0" z3="4.379013904129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881514495659e0" y3="-1.659029156274e-2" z3="1.144852296273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650339788586e0" y3="6.859269462954e-1" z3="-2.224043006539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661618934170e0" y3="2.188453865373e0" z3="-7.486237014024e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865835838278e0" y3="2.853885773887e0" z3="3.837876340561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230248088317e1" y3="-1.054251996940e-2" z3="2.301771717059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106587338957e1" y3="7.008475443929e-1" z3="2.349885561749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106561011251e1" y3="2.138884640500e0" z3="3.679400004145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227568584223e1" y3="2.862792640878e0" z3="3.958176178138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471762671265e1" y3="1.720930405399e-2" z3="-4.394630542221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351549432922e1" y3="6.945576199016e-1" z3="1.115866682817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346899826161e1" y3="2.150141355950e0" z3="-5.761808502977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473955909020e1" y3="2.904739000280e0" z3="-1.508643977993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723981990143e1" y3="-2.791540663919e-2" z3="-3.614550965022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593425687648e1" y3="7.397401002801e-1" z3="-4.135598952980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599118414787e1" y3="2.170575932224e0" z3="-1.615130242229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719112621484e1" y3="2.837929251821e0" z3="-9.197838301219e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969299762284e1" y3="2.691920640217e-2" z3="-1.041960255644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846544070584e1" y3="7.405429233884e-1" z3="-1.667717969238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842421704077e1" y3="2.117964909339e0" z3="-1.744882816979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965841386804e1" y3="2.881713923085e0" z3="-3.049179886093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.559293141045e-2" y3="4.243480742178e0" z3="3.263402406020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234853636046e0" y3="4.954502054431e0" z3="3.532204564759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230629783628e0" y3="6.381255531404e0" z3="5.222587251718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.739739720164e-4" y3="7.092047398050e0" z3="5.707140245562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496898372382e0" y3="4.272845179748e0" z3="3.669745002883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256094988812e0" y3="4.975410928910e0" z3="4.708478265328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.243275354324e0" y3="6.373962905060e0" z3="5.510212176541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477085090622e0" y3="7.110154649365e0" z3="4.230902651508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936019099119e0" y3="4.286128379963e0" z3="1.798922526349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722138230652e0" y3="4.976706624475e0" z3="3.800874853388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731152587329e0" y3="6.400418176503e0" z3="3.502053651161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926719926591e0" y3="7.069049793383e0" z3="9.301275511774e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388417850366e0" y3="4.239332230294e0" z3="2.582294088069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151877023656e0" y3="4.960987744696e0" z3="2.362613937821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164608953971e0" y3="6.381916644151e0" z3="1.748032594724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390179538910e0" y3="7.049930390796e0" z3="8.941523952838e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845327108813e0" y3="4.255592689868e0" z3="5.532306722535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613512219962e0" y3="4.955102708443e0" z3="4.458696302238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609096752901e0" y3="6.361351557928e0" z3="3.224814139193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849792546994e0" y3="7.052208656678e0" z3="2.901199750878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229739869966e1" y3="4.257347935785e0" z3="5.330432607269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107383422675e1" y3="4.970685899016e0" z3="6.293615647325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105697331253e1" y3="6.391544844977e0" z3="5.063427834170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230466822382e1" y3="7.118856843576e0" z3="4.200513905906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475340571162e1" y3="4.307557295716e0" z3="2.413412122745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354475263658e1" y3="4.985997939500e0" z3="4.608027584573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354256785933e1" y3="6.398739038681e0" z3="4.976419346492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477199152106e1" y3="7.099873242646e0" z3="3.788781755062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721935350394e1" y3="4.270569887801e0" z3="4.877336753991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598488352637e1" y3="4.989782816193e0" z3="1.892117944374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597735082570e1" y3="6.389260343877e0" z3="2.537983645267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718697619119e1" y3="7.130332320505e0" z3="-4.903660402681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967772825265e1" y3="4.273093347155e0" z3="1.288956359752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843588328395e1" y3="4.939206072162e0" z3="1.386798070764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848478030297e1" y3="6.385836577706e0" z3="-1.052551473212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968899228051e1" y3="7.106938564771e0" z3="3.678134091599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.573020886866e-2" y3="8.491242166747e0" z3="4.158674495757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223950849741e0" y3="9.223186316805e0" z3="3.835909933036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225718085712e0" y3="1.065681233139e1" z3="2.565595770035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.041934976634e-2" y3="1.137848542590e1" z3="5.024221636982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454813741913e0" y3="8.474610979700e0" z3="2.188393883810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200929847452e0" y3="9.165537854366e0" z3="2.354328924345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217803705213e0" y3="1.063739573218e1" z3="-2.096121437422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488501938576e0" y3="1.135797394064e1" z3="-2.205907639806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897908728487e0" y3="8.456056132772e0" z3="-3.609891007996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630586895434e0" y3="9.202455553847e0" z3="-2.456285705622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685140357635e0" y3="1.065389226485e1" z3="-3.445185147401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912693586193e0" y3="1.133781256861e1" z3="1.049432459738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415920838741e0" y3="8.471813627205e0" z3="-2.410904149913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156234771759e0" y3="9.231991514313e0" z3="-4.108810749045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150934436426e0" y3="1.064775572510e1" z3="-1.963517425744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360626150897e0" y3="1.131687823459e1" z3="1.552391012355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838681391162e0" y3="8.451553694159e0" z3="-1.399389778812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620247653146e0" y3="9.221449178052e0" z3="4.121831697012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611662066306e0" y3="1.059368580361e1" z3="1.128076923681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857760704337e0" y3="1.131212161833e1" z3="1.441098845888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232290062999e1" y3="8.453960482602e0" z3="6.207171929338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111184319072e1" y3="9.192189897839e0" z3="-2.815548438935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108291771203e1" y3="1.064395139202e1" z3="-3.730804938094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228710839620e1" y3="1.134637771853e1" z3="3.151023669755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479647049723e1" y3="8.498027113846e0" z3="1.218554029626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355932095326e1" y3="9.125049691937e0" z3="-2.364204326706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353991563779e1" y3="1.068735312188e1" z3="-2.995815558691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477655348504e1" y3="1.138170768130e1" z3="-2.412482847878e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721570382068e1" y3="8.560999653912e0" z3="2.016973341937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598745446890e1" y3="9.240016313977e0" z3="9.837363406764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599122011131e1" y3="1.066811831975e1" z3="1.490142894927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722750226641e1" y3="1.134311200685e1" z3="1.158368471942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966457313787e1" y3="8.513869787631e0" z3="3.866436458598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842823875801e1" y3="9.233402036706e0" z3="3.078062193574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072437079e1" y3="1.065902411829e1" z3="2.936307109828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967503175796e1" y3="1.136740648231e1" z3="2.878897036187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.261357806123e-3" y3="1.275893091572e1" z3="-3.608299512324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203319093554e0" y3="1.350274858994e1" z3="1.246411859103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224698050805e0" y3="1.491070498144e1" z3="5.440403941315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.765089537674e-2" y3="1.564604596150e1" z3="-3.216879862802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493120505503e0" y3="1.275371889719e1" z3="4.309014814217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257892500490e0" y3="1.345147352088e1" z3="-3.041673983058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278932769207e0" y3="1.493024884866e1" z3="-3.575375306857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488600359693e0" y3="1.562922718379e1" z3="8.801277676975e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911101538463e0" y3="1.274878509140e1" z3="2.839536791368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688798335360e0" y3="1.346488902357e1" z3="2.085654541910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680934436971e0" y3="1.490308951555e1" z3="2.479920824517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912245745547e0" y3="1.560161747549e1" z3="3.555951408332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372525133124e0" y3="1.273721532353e1" z3="3.237162879348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147115047349e0" y3="1.345313835388e1" z3="3.695999450808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150914965715e0" y3="1.487265915299e1" z3="3.686436784295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379011987987e0" y3="1.554863755396e1" z3="2.575845258818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848703902260e0" y3="1.272273554772e1" z3="2.324827936252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600721615854e0" y3="1.344079236986e1" z3="2.914228150983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583697162746e0" y3="1.484510926809e1" z3="2.182101583229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806906968808e0" y3="1.557298744486e1" z3="-1.494489302950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229658448835e1" y3="1.273788981768e1" z3="2.517099501726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106754277696e1" y3="1.341290263487e1" z3="2.314628326713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109352186209e1" y3="1.483072180389e1" z3="-9.089093003749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233402591628e1" y3="1.556616068736e1" z3="5.856025349994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473161622475e1" y3="1.277890534779e1" z3="1.605291136819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352937734178e1" y3="1.346756490101e1" z3="2.672838849428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352335595730e1" y3="1.490420738591e1" z3="2.398938241568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477157748552e1" y3="1.563610933475e1" z3="3.089051488085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725726952492e1" y3="1.278498315605e1" z3="-7.947754950252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596766982156e1" y3="1.353325978978e1" z3="-2.464064448105e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599729194413e1" y3="1.494749266793e1" z3="3.280710665551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721996158966e1" y3="1.562851622736e1" z3="3.953033116937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968564776339e1" y3="1.279131021185e1" z3="2.543417310393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847984835354e1" y3="1.351145581733e1" z3="2.336453427626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846432348155e1" y3="1.490777336278e1" z3="3.253665875278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969363184718e1" y3="1.561782207284e1" z3="2.721009697563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.153627314351e-4" y3="1.710820075754e1" z3="-9.334882347711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231432634704e0" y3="1.777549907979e1" z3="3.106343250812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218238308753e0" y3="1.918796231896e1" z3="3.254137074662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.021207746123e-2" y3="1.988076577130e1" z3="2.359308555044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473048602565e0" y3="1.703105365172e1" z3="2.456987236883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267877289400e0" y3="1.777703462101e1" z3="1.775204384596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264327164700e0" y3="1.916056211764e1" z3="2.659645719663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505454698845e0" y3="1.987262538420e1" z3="2.661397093176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902709097735e0" y3="1.700523249624e1" z3="3.333729382207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704321768449e0" y3="1.773281771398e1" z3="3.711926534537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718467735585e0" y3="1.916150714934e1" z3="3.158988130469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946032051035e0" y3="1.987971982187e1" z3="2.045095916072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397906805386e0" y3="1.697661844582e1" z3="-7.766848984661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120410700033e0" y3="1.772900679538e1" z3="-1.232482464913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162762792652e0" y3="1.917630040720e1" z3="1.656538596326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382950760259e0" y3="1.985193356399e1" z3="9.243539212912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848119281357e0" y3="1.703064423260e1" z3="3.330841476206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640755362996e0" y3="1.773220240424e1" z3="8.438625076210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629359627775e0" y3="1.913071863882e1" z3="9.780789701217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859122409320e0" y3="1.983353962464e1" z3="1.338700667444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230200324420e1" y3="1.698588621647e1" z3="-2.643028529753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105909286982e1" y3="1.771859448259e1" z3="-2.105100820725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108072315956e1" y3="1.912146478755e1" z3="9.722144301342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231189079665e1" y3="1.984764546277e1" z3="1.257094505558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479233555618e1" y3="1.703261869183e1" z3="2.242919658405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358560855082e1" y3="1.774176853003e1" z3="-1.801089990736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354334637754e1" y3="1.917953348266e1" z3="4.600525589139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475405395120e1" y3="1.987762475039e1" z3="3.440653435973e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722462497499e1" y3="1.704691898902e1" z3="4.414870623922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599877517553e1" y3="1.774929738045e1" z3="3.203809915872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600345359123e1" y3="1.916351200661e1" z3="1.175278693311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721484912147e1" y3="1.984210470361e1" z3="6.024506926028e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968660619933e1" y3="1.705556089170e1" z3="3.655263352310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845261864240e1" y3="1.776287042618e1" z3="4.319253888988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844460701560e1" y3="1.917161574086e1" z3="2.825827382644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967115054220e1" y3="1.989361588874e1" z3="2.233992857235e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.296676590909e-1" y3="1.654427283020e1" z3="-1.452426783354e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.673995238274e0" y3="1.729816943784e1" z3="-1.296714711472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.303012691678e1" y3="1.734402036196e1" z3="-1.475147086603e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.383936594900e0" y3="1.415733874687e1" z3="-1.582063850397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042475831507e1" y3="1.511560532359e1" z3="-1.382091016537e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661459576208e1" y3="1.324561090191e1" z3="-1.304303514520e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147579748844e0" y3="9.748081114741e0" z3="-1.350301683352e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906285417418e0" y3="8.847892794719e0" z3="-1.584656039953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353362033318e1" y3="9.866770949550e0" z3="-1.477792344656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099248737274e0" y3="8.715447539798e0" z3="-1.544145617122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043521052775e1" y3="8.698133556161e0" z3="-1.468366094455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788363278490e1" y3="6.784869544655e0" z3="-1.279642201167e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.770865682886e0" y3="2.630948316351e0" z3="-1.577803573497e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.535245604191e0" y3="2.632167650377e0" z3="-1.531519754086e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393629840457e1" y3="2.620218316286e0" z3="-1.362035851762e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284155641235e0" y3="1.474931337957e0" z3="-1.446082057015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.767936967499e0" y3="1.527593346564e0" z3="-1.392379484779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656917237484e1" y3="2.486280717960e-1" z3="-1.618853175044e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0112,-.0109,.0251;-1.1904,.697,-.1075;-1.1538,2.1439,-.3615;.034,2.893,.0408;2.5173,-.0011,.0599;1.2703,.6826,-.2369;1.2783,2.1963,-.1698;2.5187,2.872,.1386;4.9527,.0194,.0295;3.7114,.7239,-.0271;3.6894,2.1472,-.0336;4.9101,2.8942,-.2379;7.3791,-.0144,-.0463;6.1833,.6903,-.1258;6.2172,2.1418,-.3606;7.4027,2.8741,.0438;9.8815,-.0166,.1145;8.6503,.6859,-.2224;8.6616,2.1885,-.0749;9.8658,2.8539,.3838;12.3025,-.0105,.2302;11.0659,.7008,.235;11.0656,2.1389,.3679;12.2757,2.8628,.3958;14.7176,.0172,-.0439;13.5155,.6946,.1116;13.469,2.1501,-.0576;14.7396,2.9047,-.1509;17.2398,-.0279,-.3615;15.9343,.7397,-.4136;15.9912,2.1706,-.1615;17.1911,2.8379,-.092;19.693,.0269,-.0104;18.4654,.7405,-.1668;18.4242,2.118,-.1745;19.6584,2.8817,-.3049;.0156,4.2435,.3263;-1.2349,4.9545,.3532;-1.2306,6.3813,.5223;-.0008,7.092,.5707;2.4969,4.2728,.367;1.2561,4.9754,.4708;1.2433,6.374,.551;2.4771,7.1102,.4231;4.936,4.2861,.1799;3.7221,4.9767,.3801;3.7312,6.4004,.3502;4.9267,7.069,.093;7.3884,4.2393,.2582;6.1519,4.961,.2363;6.1646,6.3819,.1748;7.3902,7.0499,.0894;9.8453,4.2556,.5532;8.6135,4.9551,.4459;8.6091,6.3614,.3225;9.8498,7.0522,.2901;12.2974,4.2573,.533;11.0738,4.9707,.6294;11.057,6.3915,.5063;12.3047,7.1189,.4201;14.7534,4.3076,.2413;13.5448,4.986,.4608;13.5426,6.3987,.4976;14.772,7.0999,.3789;17.2194,4.2706,.0488;15.9849,4.9898,.1892;15.9774,6.3893,.2538;17.187,7.1303,-.049;19.6777,4.2731,.1289;18.4359,4.9392,.1387;18.4848,6.3858,-.0105;19.689,7.1069,.3678;-.0257,8.4912,.4159;-1.224,9.2232,.3836;-1.2257,10.6568,.2566;-.0204,11.3785,.0502;2.4548,8.4746,.2188;1.2009,9.1655,.0235;1.2178,10.6374,-.2096;2.4885,11.358,-.0221;4.8979,8.4561,-.361;3.6306,9.2025,-.2456;3.6851,10.6539,-.0345;4.9127,11.3378,.1049;7.4159,8.4718,-.2411;6.1562,9.232,-.4109;6.1509,10.6478,-.0196;7.3606,11.3169,.1552;9.8387,8.4516,-.1399;8.6202,9.2214,.0412;8.6117,10.5937,.1128;9.8578,11.3121,.1441;12.3229,8.454,.0621;11.1118,9.1922,-.2816;11.0829,10.644,-.0373;12.2871,11.3464,.0315;14.7965,8.498,.1219;13.5593,9.125,-.2364;13.5399,10.6874,-.2996;14.7766,11.3817,-.0241;17.2157,8.561,.2017;15.9875,9.24,.0984;15.9912,10.6681,.0149;17.2275,11.3431,.1158;19.6646,8.5139,.3866;18.4282,9.2334,.3078;18.4307,10.659,.2936;19.675,11.3674,.2879;-.0073,12.7589,-.0361;-1.2033,13.5027,.1246;-1.2247,14.9107,.0544;-.0177,15.646,-.3217;2.4931,12.7537,.0431;1.2579,13.4515,-.3042;1.2789,14.9302,-.3575;2.4886,15.6292,.088;4.9111,12.7488,.284;3.6888,13.4649,.2086;3.6809,14.9031,.248;4.9122,15.6016,.3556;7.3725,12.7372,.3237;6.1471,13.4531,.3696;6.1509,14.8727,.3686;7.379,15.5486,.2576;9.8487,12.7227,.2325;8.6007,13.4408,.2914;8.5837,14.8451,.2182;9.8069,15.573,-.1494;12.2966,12.7379,.2517;11.0675,13.4129,.2315;11.0935,14.8307,-.0909;12.334,15.5662,.0586;14.7316,12.7789,.1605;13.5294,13.4676,.2673;13.5234,14.9042,.2399;14.7716,15.6361,.3089;17.2573,12.785,-.0795;15.9677,13.5333,-.0246;15.9973,14.9475,.3281;17.22,15.6285,.3953;19.6856,12.7913,.2543;18.4798,13.5115,.2336;18.4643,14.9078,.3254;19.6936,15.6178,.2721;.0004,17.1082,-.0933;-1.2314,17.7755,.3106;-1.2182,19.188,.3254;.0202,19.8808,.2359;2.473,17.0311,.2457;1.2679,17.777,.1775;1.2643,19.1606,.266;2.5055,19.8726,.2661;4.9027,17.0052,.3334;3.7043,17.7328,.3712;3.7185,19.1615,.3159;4.946,19.8797,.2045;7.3979,16.9766,-.0777;6.1204,17.729,-.0012;6.1628,19.1763,.1657;7.383,19.8519,.0924;9.8481,17.0306,.0333;8.6408,17.7322,.0844;8.6294,19.1307,.0978;9.8591,19.8335,.1339;12.302,16.9859,-.2643;11.0591,17.7186,-.0211;11.0807,19.1215,.0972;12.3119,19.8476,.1257;14.7923,17.0326,.2243;13.5856,17.7418,-.1801;13.5433,19.1795,.046;14.7541,19.8776,.0344;17.2246,17.0469,.4415;15.9988,17.7493,.3204;16.0035,19.1635,.1175;17.2148,19.8421,.0602;19.6866,17.0556,.3655;18.4526,17.7629,.4319;18.4446,19.1716,.2826;19.6712,19.8936,.2234;-.1297,16.5443,-1.4524;6.674,17.2982,-1.2967;13.0301,17.344,-1.4751;1.3839,14.1573,-1.5821;10.4248,15.1156,-1.3821;16.6146,13.2456,-1.3043;1.1476,9.7481,-1.3503;6.9063,8.8479,-1.5847;13.5336,9.8668,-1.4778;4.0992,8.7154,-1.5441;10.4352,8.6981,-1.4684;17.8836,6.7849,-1.2796;-1.7709,2.6309,-1.5778;5.5352,2.6322,-1.5315;13.9363,2.6202,-1.362;1.2842,1.4749,-1.4461;8.7679,1.5276,-1.3924;16.5692,.2486,-1.6189;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6202396</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5604059</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303957</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6341025</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6156729</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0231644</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6190233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5797587</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289375</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6191301</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6005634</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281772</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6190630</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6156163</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284873</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6190299</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6179737</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289706</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6191078</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6184845</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289459</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6191204</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6187147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6191716</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6190852</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289245</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.619070</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.591982654289e-3 -1.938696998467e-3 -7.513689079970e-3 6.449584432716e-3 8.401367889292e-4 -6.087640052159e-3 7.064336902354e-3 -5.581922890529e-3 -4.722714798846e-3 -9.816652585812e-3 -8.660793979252e-4 -3.709911966979e-4 -1.240486127253e-2 7.857428688078e-3 -1.012047263533e-2 8.489353455221e-3 -1.855386998918e-2 -5.107987080190e-3 -1.933155928409e-3 7.412898178913e-3 -2.461989214007e-3 -3.022239836139e-2 -5.746978093025e-4 -8.533101681597e-3 -1.942017998309e-2 -8.579786674109e-3 -1.827285985671e-2 1.336210533852e-2 -2.616762838199e-2 9.363963964260e-3 6.264453087468e-3 -1.285456755831e-2 -1.523745093998e-3 3.639538068122e-3 9.869232175175e-3 3.189137131256e-2 1.930937258061e-3 -1.316163311446e-2 -8.847542557584e-3 2.060754813853e-4 -1.575336309770e-3 -2.657196969612e-2 -3.053569437784e-2 1.999052282919e-2 7.272230282129e-3 2.175750735519e-2 1.350520214095e-2 2.480610633627e-3 -1.514581296968e-2 -1.709765524470e-2 
8.295408516789e-3 4.415250881477e-3 1.829668046573e-2 2.344010407283e-2 -6.599315212343e-4 -8.570724591663e-3 3.345160054714e-4 -2.396880293753e-2 -7.586655201549e-3 -6.406429633509e-3 -4.266459241089e-3 -1.363992972864e-2 -2.610865152869e-3 1.648130088943e-2 1.036771378622e-2 -1.867577265770e-3 1.853619270910e-2 2.417854122722e-2 -9.220431564992e-5 7.490414352082e-3 -6.867047058810e-3 -8.994372936719e-3 -5.861027124997e-3 -1.594445715099e-2 -5.757354772689e-3 1.456018719317e-2 -6.200450327619e-3 -1.915657239151e-2 1.614125277337e-3 -2.818592109233e-3 -9.914974583096e-3 7.596198977629e-3 1.220849050182e-2 2.263950066795e-2 4.154987351146e-2 -4.917376651374e-3 1.664887803556e-2 -1.151196370643e-2 -8.924914984284e-3 -7.673869124499e-3 -9.474077449878e-3 -1.438963319802e-2 -2.630348130869e-2 1.674262060274e-2 3.840613267666e-2 2.110502506867e-3 -2.727898933299e-3 -1.272338096506e-2 -3.778189809075e-3 6.058102162756e-3 -9.588172036875e-4 -4.469397380033e-3 -1.128901293927e-2 -6.568577637016e-3 -7.756811006038e-3 
2.742195185983e-2 -6.283460961232e-3 -1.685281760159e-2 -1.027546029708e-2 -7.983322643487e-3 -3.817048001176e-3 -3.038754237192e-2 2.101494057472e-2 -1.049684317654e-2 8.890962581542e-3 2.581161300442e-3 -9.503752625122e-4 -2.243839396872e-2 -6.414694225167e-3 6.485444229976e-3 1.528562816029e-2 1.514432914986e-2 2.803949387877e-3 -9.053758088517e-3 -2.555950042944e-3 -3.201662724623e-2 5.127110404211e-2 9.806551440908e-3 -1.382230971213e-2 6.439154417583e-4 2.895274446076e-3 -1.194885418029e-2 9.089494621277e-3 -1.044162644386e-2 1.357463886435e-2 -5.933620641235e-3 1.559577286334e-2 -1.448886909942e-2 8.935974607634e-3 -8.011370641651e-4 -1.475277817412e-2 -1.179713392591e-2 1.024019018661e-2 -1.366147633333e-2 3.794135244478e-3 -2.038973249088e-2 1.361589821131e-2 2.953313105589e-3 5.836630906888e-3 2.168346155232e-2 7.259838390074e-3 -1.865272740648e-2 3.139325677609e-2 9.909681636690e-3 8.158780566631e-3 1.628143493787e-2 5.078454852696e-3 7.122098762300e-3 1.233838931235e-3 -8.129707268515e-3 
-2.770098138058e-5 -1.097325772729e-2 1.294944499833e-2 2.224825972868e-3 2.832156901358e-3 -1.462201632001e-2 4.800724655377e-3 -1.047934520339e-2 -2.525218129656e-2 9.210507069930e-3 1.244810171747e-2 -1.517691245679e-2 -9.215317539872e-3 8.247916260441e-3 8.337179553201e-3 3.047967225473e-2 -1.087269663459e-2 -1.547146329360e-2 -3.915724948248e-3 4.972728617758e-3 1.936942564357e-2 -1.445794077397e-2 -1.657005859309e-2 -8.450903661163e-3 -2.146130496848e-2 -3.655327097697e-3 -3.901991776007e-4 2.257686847107e-2 7.525784068683e-3 2.261973245412e-2 -7.548494105809e-3 -8.901232734070e-3 -1.656447010931e-2 -6.480621869541e-3 1.206337766760e-2 4.078184937970e-3 -1.924277099730e-2 -1.240315278617e-2 -3.294504597460e-2 5.404766795564e-3 -5.296079926543e-3 2.667400611842e-2 5.643668954241e-3 8.119569668149e-3 8.139287976759e-3 1.912671760326e-2 -4.253886215138e-3 1.366158587200e-2 -1.947267072009e-2 1.669724027120e-2 8.109118658859e-3 4.978669751218e-3 -4.258086334816e-3 -1.342671013918e-2 -1.623433072719e-3 
1.849472536161e-3 4.762169452420e-3 -4.932402992522e-4 -1.114667782181e-2 -1.070584221819e-2 -8.801943735263e-3 -3.187713463008e-3 -2.452901329006e-2 1.016034505448e-2 1.245309849083e-2 -4.213619241056e-3 -1.342884490121e-2 3.828099946833e-3 1.104781934974e-2 -5.510067142264e-3 3.997585880375e-3 1.953440761285e-3 -3.817262817876e-3 9.714785960784e-4 -8.195610849547e-4 1.138908965388e-2 2.743390498082e-3 2.752353207690e-2 -2.168795103926e-2 -2.311914324425e-3 -3.121250513310e-3 1.128023805735e-3 1.476697237030e-2 -1.197650830438e-2 3.894842228475e-3 9.855673028085e-3 1.981901466810e-3 3.441218672431e-3 -9.788385569586e-3 2.823569489849e-2 -3.406336781322e-2 -1.815773852715e-3 -5.333774610072e-3 1.178048524697e-3 -1.943998045978e-2 1.461941436527e-2 2.553162983318e-3 7.567713909695e-5 -1.051751186220e-3 4.578904127940e-3 -2.767306888450e-4 2.511479805757e-3 -1.262091232632e-2 3.222161681322e-3 -3.037853811379e-2 -1.118685787596e-2 -7.039110158833e-3 2.175572344400e-2 -9.075464654573e-3 -1.927339511223e-2 
1.989508701438e-2 2.673750388997e-3 -4.277599028502e-3 -3.019609772887e-2 3.642671933451e-3 -1.447438958525e-2 2.418219966697e-2 -1.697801585438e-2 1.267101056316e-2 9.307834833654e-4 -3.528382480485e-3 -2.489311963710e-2 2.661031230324e-2 -2.040182866448e-2 -1.871993507316e-3 -3.561683926426e-2 -5.145128286446e-3 1.735155926770e-2 -2.747172005854e-2 8.372687049533e-3 -3.413014212612e-4 1.047336247144e-2 -3.329253864672e-3 -2.242180769127e-2 2.382773248120e-2 1.085722515349e-2 5.927092059648e-3 1.973919504701e-2 -6.091964799901e-3 1.502614583905e-2 -1.521180936432e-2 9.237971412568e-3 7.217638212728e-3 1.129049017443e-2 1.426553286538e-2 2.234179097464e-2 -1.183917945469e-2 -5.612744910265e-3 1.456333841503e-2 3.372389293724e-2 -3.910123553932e-2 2.511631476748e-2 -3.652442490862e-2 1.889394351423e-2 1.270238753511e-2 3.469534254658e-2 -2.024884751638e-3 1.552175736576e-2 -2.287576716379e-2 7.377543554267e-3 -2.935296285535e-3 -9.770867960251e-3 -3.204904260420e-2 -1.602090557034e-3 3.428257261352e-2 
1.239297925498e-2 2.380211348289e-4 -1.616789024417e-2 -2.379518774335e-2 1.428395781051e-2 -1.386942353608e-2 -6.592442095511e-3 8.206201951558e-3 -2.835098610238e-3 1.321159279451e-2 -4.924753455136e-3 -2.176372891490e-2 1.961110521392e-2 1.499821634285e-2 -9.435698593897e-3 -1.607117381066e-2 2.971407769253e-2 7.992873763056e-4 -3.336578368381e-3 2.128128241655e-2 -9.323388875389e-3 -1.717738948413e-3 -1.228880009282e-2 -6.943148965659e-3 3.849871716577e-2 -2.458238985464e-2 1.960615066145e-2 8.991353909933e-6 -1.332577069854e-2 9.353642207340e-3 4.274072998039e-3 -1.481921600653e-2 3.295131891564e-3 -6.604706961772e-3 -2.284559104400e-2 -2.551857356404e-2 1.713011197144e-2 1.400870921791e-3 6.735809753725e-3 -5.211529950389e-3 -1.599912085501e-2 -1.957614682135e-4 1.145670549854e-2 7.082551303241e-3 1.934638298685e-2 -1.194220804102e-2 -1.997823279922e-2 -1.744166979637e-2 -8.925747124583e-3 -5.309231403807e-3 -2.329369846068e-3 8.674414426363e-3 -2.588078303588e-3 -1.918610384591e-2 6.847688738924e-3 
-1.560149954382e-2 2.052950978323e-3 -2.825735701147e-3 -9.130797297492e-4 1.069458787491e-2 3.814771598328e-3 4.629806175185e-3 -2.362623173014e-2 1.664408866952e-2 2.278951380319e-5 -1.639852224765e-2 6.486622358359e-3 -4.577137209868e-3 9.821527593313e-3 1.384799863901e-2 -9.400692579767e-3 1.033513695395e-2 5.250745007215e-3 8.214692650431e-4 6.596602076800e-3 -1.152021646077e-3 -2.759828861624e-2 1.405966842959e-2 -2.210415779467e-2 -1.408000068083e-2 5.780156826699e-3 -2.804664378522e-3 5.217837934593e-4 -1.266911283791e-2 2.111585267338e-2 -2.095951379383e-3 -2.073226962082e-2 -7.237983851400e-3 6.504856564899e-3 -5.801177409929e-3 -9.004882425816e-3 -1.952310329440e-2 1.148331174182e-2 -1.035143360952e-2 -1.095379173947e-2 -5.809603014188e-3 9.670359012956e-3 1.087568328470e-2 1.885536183870e-2 4.832873107352e-3 9.100360389867e-3 -1.118462592939e-2 8.985445539519e-3 -6.695244805378e-3 -2.974846007376e-2 1.452500114550e-2 1.578209785538e-2 -6.944930678786e-3 6.629747362656e-3 1.577818473989e-2 
7.114723387733e-3 1.171670298700e-2 -5.225894831394e-3 1.119567573140e-2 -1.335405698259e-2 -3.180514125622e-3 3.958384594254e-3 5.522760933786e-3 -1.348637579541e-2 2.008100472345e-2 -4.132742015481e-3 2.259783770764e-2 -4.680229119327e-3 -6.681734032989e-3 9.451780943440e-3 -1.419666971562e-2 6.319762008231e-3 7.106136636164e-3 2.976317553335e-3 -1.416195064870e-2 4.430468576779e-3 -1.881823125742e-2 -1.091626444894e-2 -1.689118422463e-2 -9.315864272626e-3 1.955644763340e-2 1.517193395580e-2 -1.013819930063e-3 2.581151668289e-2 -1.401325024386e-3 9.618076590861e-3 1.991408951612e-3 2.851535837968e-3 5.544370571147e-3 6.203165501020e-4 1.632298580141e-2 8.581686271048e-4 3.303183804154e-3 -1.050386004703e-2 -2.967704602041e-2 1.619256118345e-2 2.839059084606e-3 8.601390385009e-3 2.334728747817e-2 3.923244520643e-2 9.323988819947e-3 2.840368573890e-3 -4.537137590928e-3 2.026147482393e-2 1.130710963839e-2 5.415519856160e-3 -1.813237662930e-2 -8.354376042662e-3 2.494921851961e-2 1.758216069509e-2 
1.399769791179e-2 1.624512410442e-2 -1.067486847900e-2 6.649722953173e-3 -5.272277535955e-3 2.480236475116e-3 1.049168378576e-2 2.516810779919e-2 -1.187096488286e-2 -2.064746833724e-2 1.252455554552e-2 2.024144190876e-2 3.165018697424e-2 9.566453754744e-3 -6.956466836900e-3 -1.924918254845e-2 2.290373213004e-2 6.524515886608e-3 5.398186408204e-3 7.383826495393e-3 -7.209312451451e-3 2.196636421440e-2 8.470267449429e-3 1.728397764085e-2 7.861390763714e-3 -2.096018765634e-3 1.772080938411e-2 2.909175233952e-3 -4.793814173987e-3 -8.250920240319e-3 1.233295413905e-2 -1.666696085613e-2 9.085493077109e-3 4.017523671298e-3 -3.407262114740e-3 -2.819801749293e-3 3.888534255201e-3 -1.182127080482e-2 2.605915514280e-3 5.556436685604e-3 4.035752740623e-3 -2.681008616689e-4 -9.360073425566e-3 -2.974549976134e-3 -2.109611593151e-2 1.402609200210e-2 -2.496444348862e-3 2.254460635261e-2 1.364930371209e-2 3.883814973712e-3 -4.052368077806e-3 -1.593283997927e-2 2.241332012246e-2 2.413237861203e-4 2.757577703857e-3 
-2.368625052315e-2 -1.444621505979e-2 3.481734283239e-3 3.258632031553e-2 -9.615016860956e-3 8.487614262700e-3 -1.462033443746e-2 2.619826888691e-3 1.314646522880e-2 -5.511895547993e-3 -2.722485459318e-3 -6.651896421563e-3 2.462767938945e-2 1.089500433607e-3 1.175256239508e-2 -2.729592246333e-2 1.830572946059e-3 1.499291602079e-2 1.930294375223e-2 9.649873727826e-4 1.474274148262e-2 9.246494359743e-3 -1.660552467501e-2 5.818809029771e-3 -4.492285911570e-2 9.552938857452e-4 -1.244741015905e-3 -1.616336235525e-2 1.159061864109e-2 -1.813236856439e-2 -4.127266464361e-4 -1.224448107723e-2 -1.249778502871e-3 7.867932751895e-3 -2.389696719963e-2 7.715664529614e-3 -3.649946745695e-3 1.449254965028e-2 9.532728737555e-3 -3.004851345051e-3 -2.866664223362e-3 -2.033578245102e-3 -1.770980880912e-2 2.076973397338e-2 -4.616629255598e-3 6.972420905954e-3 -5.238005650279e-3 2.395863245769e-2 -8.492270295174e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">4.320272657763e-3 1.772647721935e-1 -3.934188731858e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.127110404211e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.427041175065e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.127110404211e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016301090552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955210845453e-1 5.086139153179e-1 4.651401302842e-1 7.520745888942e-1 4.555906270824e-1 5.004954195716e-1 1.874397757880e-1 4.877018524491e-1 4.898249741242e-2 3.178539509924e-2 6.343776575717e-3 3.107595659941e-2 4.553607093234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022289420055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029004789808e-1 5.036616281001e-1 4.686910090544e-1 7.632801124318e-1 4.578210393698e-1 4.728100409532e-1 1.830188150650e-1 5.077397967361e-1 4.627221293005e-2 2.652744951194e-2 5.662643167494e-3 3.507454676412e-2 4.882964699003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988744972886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903621697835e-1 5.855251137213e-1 3.936138445316e-1 5.788245860914e-1 4.014326161967e-1 5.352318732348e-1 3.056032471167e-1 5.093871595893e-1 4.942008894082e-2 6.440954858969e-2 6.234918960009e-2 5.657214998395e-2 5.601338550630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033322645239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159835197350e-1 4.986581137862e-1 4.704271753557e-1 7.523509236959e-1 4.933573684023e-1 4.933387572951e-1 1.951841835904e-1 4.549149438004e-1 4.797750420866e-2 2.835878485300e-2 1.246267722874e-2 2.571210254403e-2 4.459659074386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013399781624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950727819911e-1 5.088753231067e-1 4.542875840402e-1 7.583639280650e-1 4.586661159987e-1 5.028592008581e-1 1.877442623024e-1 4.869353845804e-1 4.767611418245e-2 3.077836066352e-2 6.305304901775e-3 2.932951146796e-2 4.650590946541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996741758702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000095111519e-1 5.814261749587e-1 4.016301748441e-1 5.938964328672e-1 3.970123430008e-1 4.890976829823e-1 2.927644723048e-1 5.558258071997e-1 5.661663090637e-2 5.635720131519e-2 5.995109505676e-2 6.246903743051e-2 4.968519468347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983974638467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973472305412e-1 5.840600922127e-1 3.977143519710e-1 5.827948717635e-1 3.879143840344e-1 5.004561958532e-1 2.872711018625e-1 5.640180371448e-1 5.328527739576e-2 4.977667889599e-2 6.491262737644e-2 6.437251740750e-2 5.005127200823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017049173211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908411463924e-1 5.103150717361e-1 4.584703927388e-1 7.589138740383e-1 4.603979892083e-1 4.961369679713e-1 1.918563616827e-1 4.862100412119e-1 4.763281781794e-2 3.151951541851e-2 7.171912641124e-3 3.068873518125e-2 4.689434717260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989124955767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797446590332e-1 5.178996937283e-1 4.559525002785e-1 7.512892219687e-1 4.333693038738e-1 4.966968741721e-1 1.809739271776e-1 5.107325546250e-1 4.715697600386e-2 3.074888864669e-2 3.756728079764e-3 3.413870657577e-2 4.666492160372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998675498428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763707557918e-1 5.201471851218e-1 4.432658804592e-1 7.526836002249e-1 4.532890695108e-1 5.037323151159e-1 1.797344738546e-1 5.016919974622e-1 4.661790918553e-2 3.505008139603e-2 3.400738843581e-3 3.422847511559e-2 4.846301634574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008835091884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949506805204e-1 5.099471045728e-1 4.289076799174e-1 7.456161062285e-1 4.732600649221e-1 5.156856958752e-1 1.903045349185e-1 4.842443143849e-1 4.644975672560e-2 3.483070223888e-2 6.827494414221e-3 2.871202991456e-2 4.909892725080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975030770410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920277794333e-1 5.838324696479e-1 4.065029099183e-1 5.709773150630e-1 3.834945837092e-1 5.395031334703e-1 2.991344227660e-1 5.211007796046e-1 4.949193789620e-2 5.730188094212e-2 6.794404935262e-2 5.287605209714e-2 5.084345650973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020026347508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978900324201e-1 5.064797258448e-1 4.613737342310e-1 7.697155417356e-1 4.526267693547e-1 4.996984403741e-1 1.789713829987e-1 4.915122193452e-1 4.834868631988e-2 3.201524919674e-2 4.082062149517e-3 3.040156061799e-2 4.691094291962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019519207073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994861539888e-1 5.057799775481e-1 4.666587654914e-1 7.583535494296e-1 4.602882019577e-1 4.745489907607e-1 1.842612519963e-1 5.081209128054e-1 4.531427949971e-2 2.704794192118e-2 5.225841607639e-3 3.569715749257e-2 4.873618257349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996302596981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927468282839e-1 5.826728861433e-1 3.946971766076e-1 5.931960258858e-1 4.079037519480e-1 5.335406328254e-1 3.041847154604e-1 4.984299815349e-1 5.054667751501e-2 6.328011817695e-2 5.975503292018e-2 5.830231092252e-2 5.704645875729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034207040017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.140428160015e-1 4.992873168986e-1 4.664732734704e-1 7.580953589812e-1 4.797377673091e-1 4.969152479115e-1 1.949758583991e-1 4.642096285779e-1 4.791164419597e-2 2.999593376642e-2 1.083734782750e-2 2.550017239093e-2 4.622467428731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012699613368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950762558862e-1 5.098490911298e-1 4.534431642181e-1 7.544445371690e-1 4.669143615247e-1 5.059532508794e-1 1.851722545066e-1 4.806411329413e-1 4.730359896071e-2 3.302006945732e-2 5.833333965262e-3 2.844135012282e-2 4.660721260668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993188202348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955838256906e-1 5.834969094442e-1 3.880720024049e-1 6.012298888778e-1 3.974523985312e-1 4.975270071647e-1 2.919777405202e-1 5.527031721023e-1 5.858482592495e-2 5.947359436506e-2 5.610588259582e-2 6.056032296375e-2 5.042063176255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977998178947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961640663793e-1 5.845674354946e-1 4.098519189245e-1 5.623888911412e-1 3.930297461253e-1 4.985215895786e-1 2.962938792792e-1 5.578500025851e-1 5.088927068129e-2 4.603337594433e-2 6.949171157423e-2 6.448814850911e-2 4.842814273025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012664465675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905056215830e-1 5.110458721983e-1 4.619371655092e-1 7.477071934513e-1 4.667043682640e-1 4.969452636135e-1 1.977655243019e-1 4.783726128999e-1 4.767436590330e-2 3.065971089939e-2 8.414843230753e-3 2.918186716944e-2 4.575005665085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998210429351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791625539225e-1 5.183649064894e-1 4.484907401902e-1 7.609921057243e-1 4.452153880260e-1 5.055113857541e-1 1.741549830541e-1 5.022956294123e-1 4.797002762174e-2 3.236524139822e-2 2.037734836628e-3 3.475899017978e-2 4.689074274171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999854293925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826320700744e-1 5.162975999453e-1 4.452404857265e-1 7.547580191132e-1 4.509349541416e-1 4.989274583137e-1 1.799309137848e-1 5.055328024204e-1 4.554322622555e-2 3.329115942653e-2 3.290971312298e-3 3.473916788737e-2 4.873546555313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994305789356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784722897807e-1 5.194962815214e-1 4.387759305303e-1 7.479625329014e-1 4.486249513846e-1 5.047466668130e-1 1.811846447139e-1 5.076083645841e-1 4.551567666198e-2 3.312658819966e-2 3.095833535237e-3 3.557509630117e-2 5.012093242817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016446024870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944670717764e-1 5.100201228141e-1 4.528618985060e-1 7.552018716352e-1 4.890089691139e-1 5.021082489238e-1 1.880450836314e-1 4.647336850234e-1 4.667071935969e-2 3.211962326706e-2 8.220798638257e-3 2.664770795782e-2 4.634022422335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010987579465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975166665066e-1 5.082249488059e-1 4.516759649631e-1 7.389946853218e-1 4.721912603044e-1 5.015231036396e-1 1.944841475054e-1 4.837864377152e-1 4.662885896045e-2 3.413323151660e-2 7.372114518093e-3 2.728040574771e-2 4.717575396047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024102309482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982180222895e-1 5.057806475180e-1 4.658372445080e-1 7.740369093333e-1 4.546992101390e-1 4.778072594631e-1 1.783929900052e-1 5.071212848095e-1 4.661693164636e-2 2.652089323717e-2 4.965795734138e-3 3.498462137606e-2 4.912049942306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985052815361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932298460636e-1 5.879430803510e-1 3.849385754065e-1 5.605752703635e-1 4.247615900671e-1 5.444709526234e-1 2.993939641299e-1 5.078226305682e-1 4.698828588714e-2 6.403339316217e-2 6.840842948381e-2 4.972822902318e-2 5.275856823148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974469005233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884073174733e-1 5.892810573956e-1 4.010761076786e-1 5.944423002014e-1 3.653272701173e-1 5.416024267251e-1 2.849197659666e-1 5.295207644394e-1 5.250151615055e-2 5.401468814928e-2 5.414314195030e-2 6.621828746311e-2 5.301436152296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983445623169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992620527271e-1 5.800751695385e-1 4.049467103404e-1 5.837557146103e-1 3.993918563905e-1 5.336802709939e-1 2.965873478203e-1 5.078411961500e-1 5.004506515318e-2 5.715109831067e-2 6.476503643593e-2 5.445504125086e-2 5.148906344775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991652890548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947253107769e-1 5.812991540667e-1 3.973348355804e-1 5.883505082630e-1 4.064617185851e-1 5.326314770425e-1 3.012599939670e-1 5.048247077022e-1 5.033851122597e-2 6.454880882357e-2 6.041067335817e-2 5.455963150383e-2 5.490755965261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033224331914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159613702770e-1 4.969866676131e-1 4.641802864837e-1 7.804991283315e-1 4.633051909565e-1 4.764238385115e-1 1.738548898095e-1 5.019528594217e-1 4.703943158172e-2 2.679119464328e-2 5.883006697429e-3 3.197792327605e-2 4.836854431075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000011560026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767184016385e-1 5.173163465202e-1 4.476689583058e-1 7.543589184816e-1 4.461251686440e-1 4.971169082736e-1 1.826218651302e-1 5.091656275664e-1 4.631652844728e-2 3.393218576947e-2 2.543850709823e-3 3.786580677159e-2 4.826099376714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994535601635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797077198087e-1 5.172222470106e-1 4.571972514134e-1 7.474755672070e-1 4.373207599969e-1 4.941481063489e-1 1.848860422159e-1 5.104621255201e-1 4.692049554198e-2 3.214054163637e-2 4.237092784431e-3 3.590579777545e-2 4.691185437490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011930911334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934671065027e-1 5.097403413170e-1 4.407539714100e-1 7.563393842284e-1 4.706395951059e-1 5.154400078955e-1 1.843899620866e-1 4.777852060229e-1 4.959035472276e-2 3.497064974503e-2 5.324613387464e-3 2.767831462133e-2 4.581140428832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010038046413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974713769894e-1 5.079988459560e-1 4.427559709779e-1 7.597962071795e-1 4.623693328064e-1 5.146345354623e-1 1.796813500841e-1 4.829562206052e-1 4.987506043493e-2 3.360716738909e-2 4.701033683983e-3 2.868408756812e-2 4.550685727620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972983635400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906353586433e-1 5.864371483704e-1 4.027498531544e-1 5.758456950759e-1 3.827074659737e-1 5.378212602836e-1 2.953579520316e-1 5.242063296051e-1 5.074392536613e-2 5.650906702794e-2 6.390520358290e-2 5.514427581073e-2 5.092010047402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995482013790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812292434039e-1 5.157745806348e-1 4.618721344466e-1 7.501526402108e-1 4.468124920985e-1 4.922567708517e-1 1.879676446786e-1 4.943657276144e-1 4.807493773666e-2 3.415744762011e-2 4.988661519733e-3 3.256985622937e-2 4.525987674534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997244619299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837879014536e-1 5.148048824634e-1 4.503111411266e-1 7.593071539564e-1 4.548709278635e-1 4.926388083553e-1 1.806203503906e-1 4.982591774260e-1 4.630382510576e-2 3.163636697404e-2 4.453140722355e-3 3.351282564198e-2 4.673811781977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000230974510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803649423387e-1 5.176090524037e-1 4.491891688808e-1 7.598947135767e-1 4.589932798226e-1 4.977275966470e-1 1.761651602429e-1 4.956374768673e-1 4.628028171233e-2 3.417773545564e-2 2.804199799807e-3 3.359911725998e-2 4.778824950224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996352677308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830116511763e-1 5.165959582407e-1 4.554009956789e-1 7.631431044357e-1 4.439345520968e-1 4.962764068764e-1 1.726152736315e-1 5.014554015127e-1 4.761189577755e-2 3.498579993719e-2 1.961541835293e-3 3.278746454823e-2 4.657263156059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000487236285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829862891419e-1 5.146712520793e-1 4.528477922629e-1 7.655011447199e-1 4.472236987183e-1 4.921744100327e-1 1.763088453486e-1 5.040322401220e-1 4.593050688419e-2 3.421841310168e-2 3.343504093821e-3 3.353852367564e-2 4.771061610360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998438714071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874999433011e-1 5.136891444599e-1 4.522638990249e-1 7.658828740619e-1 4.541724602157e-1 5.028288539087e-1 1.676985801610e-1 4.909895294057e-1 4.843363026666e-2 3.511738444599e-2 2.763419576602e-3 3.212320294775e-2 4.497579229487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000969327407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875971711099e-1 5.131685806180e-1 4.488197285247e-1 7.712918038625e-1 4.559557621252e-1 5.040893323463e-1 1.677543907587e-1 4.894617714746e-1 4.842614697651e-2 3.548722243802e-2 2.019124369707e-3 3.170235237270e-2 4.519594043046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992139636681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807869538063e-1 5.166093932801e-1 4.532278991039e-1 7.474480779348e-1 4.469072775624e-1 5.007715583012e-1 1.881616679715e-1 4.933966162036e-1 4.873698230733e-2 3.535525720622e-2 3.773473033979e-3 3.147891061028e-2 4.548556935900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013228067715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929683499107e-1 5.095388956374e-1 4.815960412591e-1 7.411826767434e-1 4.407459426538e-1 4.632216914556e-1 1.999411899657e-1 5.220557846291e-1 4.542593625976e-2 2.473807296078e-2 8.228810981802e-3 3.559387203302e-2 4.799080322507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999814422586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787339938072e-1 5.177823220829e-1 4.465966864279e-1 7.600622344879e-1 4.472651894568e-1 5.017161166335e-1 1.764191885361e-1 5.048642098226e-1 4.718257466046e-2 3.341574697113e-2 2.524710443202e-3 3.575625801600e-2 4.749519124024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993264345406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808799537870e-1 5.183152984933e-1 4.489369638367e-1 7.460023153682e-1 4.490878505214e-1 4.984216974723e-1 1.838629834554e-1 5.036814963570e-1 4.695245259443e-2 3.283047727131e-2 4.385132649397e-3 3.268852189582e-2 4.721920170368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014903520922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990941748301e-1 5.054963927509e-1 4.944875418324e-1 7.363590421771e-1 4.484544920307e-1 4.520178649198e-1 2.035316186983e-1 5.141380164306e-1 4.495099753784e-2 2.456043619935e-2 9.805327227514e-3 3.483741814246e-2 4.717019814503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994987342708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767388031239e-1 5.186490628157e-1 4.485643419540e-1 7.428590966120e-1 4.421448035374e-1 5.055087013460e-1 1.913845419295e-1 5.021474480326e-1 4.848508283107e-2 3.547178515293e-2 4.484692675495e-3 3.266568020128e-2 4.588330249636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991509527446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758553607245e-1 5.215728634357e-1 4.402323750822e-1 7.493180054888e-1 4.414270231317e-1 5.067421850926e-1 1.784593624306e-1 5.126684927592e-1 4.774592390948e-2 3.284066538789e-2 2.607395569615e-3 3.391362689146e-2 4.812624754244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998187467703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747462584953e-1 5.206142930332e-1 4.492483073170e-1 7.506795581024e-1 4.369884446144e-1 5.017902158691e-1 1.797044689246e-1 5.151073474787e-1 4.731519304958e-2 3.254062681216e-2 2.534097657349e-3 3.874864834501e-2 4.817000800446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024826917786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064875449904e-1 5.001937963687e-1 4.814801304328e-1 7.692331849268e-1 4.524905308446e-1 4.627802801722e-1 1.824843707777e-1 5.075605262737e-1 4.563340111184e-2 2.597164086326e-2 7.609486540675e-3 3.534362046697e-2 4.755840401655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996639739716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795321390962e-1 5.178705657702e-1 4.494300741883e-1 7.584592445504e-1 4.469641130139e-1 4.997213531358e-1 1.789828403836e-1 5.026066582102e-1 4.678475072929e-2 3.393466961687e-2 2.646494968811e-3 3.233936437993e-2 4.736747167299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995624140268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828502779130e-1 5.164001748430e-1 4.479774839940e-1 7.584167941539e-1 4.490457568820e-1 5.023134442861e-1 1.768956078370e-1 4.994229763463e-1 4.766776286643e-2 3.359095676393e-2 3.257394952927e-3 3.133460509547e-2 4.645090433421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003116698613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842556162909e-1 5.149406538715e-1 4.548605688524e-1 7.519334816629e-1 4.468908842843e-1 4.992652435245e-1 1.794264785818e-1 5.032745926136e-1 4.817300293945e-2 3.306924680870e-2 3.708754563311e-3 3.678285951241e-2 4.653531510680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021902979979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034647751498e-1 5.033962396186e-1 4.917925909243e-1 7.531650726917e-1 4.542004789084e-1 4.546373734258e-1 1.923966910828e-1 5.083452341793e-1 4.486011231532e-2 2.429189666754e-2 8.827435646033e-3 3.515631852645e-2 4.736876084283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995163331448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819461848787e-1 5.163648376729e-1 4.516045509323e-1 7.545053781791e-1 4.463081533237e-1 5.018821236605e-1 1.795958632944e-1 4.985914635861e-1 4.815669822794e-2 3.472705260823e-2 3.332141904324e-3 3.200979302937e-2 4.613909015071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995189088957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836761276869e-1 5.165630260649e-1 4.499127095962e-1 7.639429155764e-1 4.525915666307e-1 4.976899230437e-1 1.696928395813e-1 4.997525756978e-1 4.670553931921e-2 3.275067607500e-2 2.105368335891e-3 3.236857910570e-2 4.743724224349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993351739226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795777526937e-1 5.183878536738e-1 4.513803554134e-1 7.530384300026e-1 4.499585756540e-1 4.948918665594e-1 1.806781085267e-1 5.016863049083e-1 4.732486954747e-2 3.221825045667e-2 3.945531448506e-3 3.368314883634e-2 4.658069150478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995805372124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807036653344e-1 5.165060860156e-1 4.665150051878e-1 7.463136336267e-1 4.470254598406e-1 4.856147407190e-1 1.912895649220e-1 4.957355454665e-1 4.773033421890e-2 3.378498202368e-2 6.175421178366e-3 3.326258408690e-2 4.514834950348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011829415405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935931304667e-1 5.091154350789e-1 4.796240298999e-1 7.521759808572e-1 4.503760177909e-1 4.622635549522e-1 1.914814718086e-1 5.126582820953e-1 4.498151478933e-2 2.567497433736e-2 7.865832512440e-3 3.411921398672e-2 4.789997682905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996040067082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808530487206e-1 5.172257356203e-1 4.463992251528e-1 7.505292806334e-1 4.536305276683e-1 5.049837575957e-1 1.812602494796e-1 4.962815231426e-1 4.772116699539e-2 3.441104419224e-2 3.760460898819e-3 3.304960507882e-2 4.593444190357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997344855033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811990144278e-1 5.171473597949e-1 4.472118918755e-1 7.683227042851e-1 4.510531889686e-1 5.033999650656e-1 1.700134014668e-1 4.969323098761e-1 4.838441853818e-2 3.368497079404e-2 2.019096707061e-3 3.172854346539e-2 4.624798976765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001556478944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772472686098e-1 5.191515757284e-1 4.560423487807e-1 7.556002086106e-1 4.501714078059e-1 4.903494733691e-1 1.834239120670e-1 5.024573110795e-1 4.598839767682e-2 3.527623677764e-2 3.999307195854e-3 3.404326077344e-2 4.780577046962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003605416630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849217048743e-1 5.145067453058e-1 4.526346295326e-1 7.581080831307e-1 4.550318307389e-1 4.924095854008e-1 1.783496937651e-1 5.009709286856e-1 4.620207093421e-2 3.292919810837e-2 3.752033889382e-3 3.626479328009e-2 4.752411898381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994959811348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778685250562e-1 5.186192736562e-1 4.448622058443e-1 7.506789244843e-1 4.397204754853e-1 5.075046521774e-1 1.814642234386e-1 5.068228553514e-1 4.825723237160e-2 3.418504913263e-2 2.971649804753e-3 3.535711217113e-2 4.664763237451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017457940814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970219828738e-1 5.077128682718e-1 4.396612931697e-1 7.613351939414e-1 4.721757524543e-1 5.125209094271e-1 1.850202855341e-1 4.797319917309e-1 4.827846985618e-2 3.430857345842e-2 5.487536567587e-3 2.696190565132e-2 4.724117787737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985519455480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891537728636e-1 5.872743365994e-1 3.867000880696e-1 5.843096859146e-1 3.898065870451e-1 5.496222696487e-1 2.949109196567e-1 5.201715815477e-1 5.184814849806e-2 6.001221169678e-2 6.100688538159e-2 5.688935423556e-2 5.381361432271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018268098823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941230462679e-1 5.087287033055e-1 4.868733594382e-1 7.454167526780e-1 4.500308262365e-1 4.596587844745e-1 1.978546445059e-1 5.112174745773e-1 4.514226711814e-2 2.446523818784e-2 8.662845647276e-3 3.852569350190e-2 4.756846288411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013346813556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903896168264e-1 5.131213815821e-1 4.694985535611e-1 7.653428786527e-1 4.343648715988e-1 4.764443485116e-1 1.723277492339e-1 5.263823883925e-1 4.698844935282e-2 2.611518277648e-2 4.034559805544e-3 3.872978243008e-2 4.960705083239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978161660499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936986181452e-1 5.864635824966e-1 3.798637063193e-1 5.794040796460e-1 3.955857574694e-1 5.498209185420e-1 2.924401448996e-1 5.209295827801e-1 5.021565300477e-2 6.083168404106e-2 6.402171979757e-2 5.166893532524e-2 5.321727803211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016128504059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960369935423e-1 5.074139518859e-1 4.452392115111e-1 7.564639601821e-1 4.795188263084e-1 5.067965370073e-1 1.912540218537e-1 4.729753377954e-1 4.672194461081e-2 3.392887865728e-2 6.985494247870e-3 2.595723896840e-2 4.683610748818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012108093618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925762332577e-1 5.091169194331e-1 4.624145554981e-1 7.601701815523e-1 4.593002416763e-1 4.960749481549e-1 1.874446459148e-1 4.837650970159e-1 4.832231152516e-2 3.087020981053e-2 7.645303383630e-3 2.877327604184e-2 4.563417035416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995321597403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781908975252e-1 5.190124700303e-1 4.407559744307e-1 7.521222366053e-1 4.537536049244e-1 5.031311601875e-1 1.777955119343e-1 5.054080948341e-1 4.596220473104e-2 3.310765677812e-2 2.926760739196e-3 3.407017812335e-2 4.908484655977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995731534856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796694552654e-1 5.176097788227e-1 4.408786277485e-1 7.538939623804e-1 4.599573352195e-1 5.025049336565e-1 1.791953063210e-1 4.986748408751e-1 4.556252817254e-2 3.329758898231e-2 3.874332670026e-3 3.239153371531e-2 4.822131102678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015000670960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997556685769e-1 5.074449662619e-1 4.613529260980e-1 7.515410814879e-1 4.605203013866e-1 5.088324809004e-1 1.843443864554e-1 4.785852729865e-1 4.974044435256e-2 3.523441653305e-2 5.502481295813e-3 2.727463968952e-2 4.487160493551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038399219614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.124443973816e-1 5.032185273648e-1 4.786787466166e-1 7.593699521912e-1 4.985135884880e-1 4.890332367840e-1 1.869466743888e-1 4.498506983712e-1 4.828290426057e-2 2.887915506682e-2 1.307157972587e-2 2.450020317850e-2 4.560955579653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974981081176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970473141789e-1 5.872506759908e-1 4.182585529020e-1 5.500031425237e-1 3.964029062165e-1 5.060570009058e-1 2.887083651693e-1 5.552772581609e-1 4.983174182595e-2 4.285391947272e-2 7.147302332101e-2 6.406977535732e-2 4.774740515166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997168684559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973623220254e-1 5.830185806253e-1 3.758248794042e-1 6.079625340328e-1 4.067750157161e-1 5.117170367029e-1 2.883628783108e-1 5.407674468723e-1 6.108699424477e-2 6.623917774360e-2 5.033056654490e-2 5.775523317379e-2 4.996601916226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024065024932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014091022594e-1 5.058311553915e-1 4.602327298999e-1 7.597725419992e-1 4.550180341881e-1 5.066900422889e-1 1.782780344732e-1 4.918279007787e-1 4.962002080413e-2 3.461726562490e-2 3.331071790624e-3 3.002875773783e-2 4.740836769556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991763175238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004474741074e-1 5.799953741248e-1 4.073701990874e-1 5.959555770076e-1 3.774081782199e-1 5.329420984277e-1 2.964099264398e-1 5.219095263858e-1 5.278102288442e-2 5.495871476438e-2 5.757507846462e-2 6.017398769092e-2 5.383601763333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980526190223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905045352012e-1 5.870129956893e-1 3.835103484774e-1 5.546151165267e-1 4.241060131318e-1 5.424600359705e-1 3.063374440715e-1 5.070615427481e-1 4.658447748972e-2 6.483443450217e-2 6.877632774253e-2 5.095101471831e-2 5.377190395379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020071535934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010995456633e-1 5.049754446167e-1 4.630242315885e-1 7.686172940637e-1 4.533616027902e-1 4.789626536940e-1 1.779996750241e-1 5.094813478853e-1 4.633566167482e-2 2.698511763569e-2 4.995566899776e-3 3.518989373241e-2 4.904350066593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994820305549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792867925513e-1 5.171098451160e-1 4.574487084808e-1 7.527726214559e-1 4.421160530581e-1 4.943328381407e-1 1.811970473506e-1 5.057951338393e-1 4.754096501033e-2 3.060214113688e-2 3.741560729234e-3 3.641981047833e-2 4.645678820171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977325192234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890195691153e-1 5.896052170061e-1 3.890449407285e-1 5.555349663300e-1 4.197441352705e-1 5.463848093338e-1 2.943578888000e-1 5.157254197369e-1 4.688675571264e-2 6.019635767393e-2 6.896997185445e-2 4.934773998898e-2 5.250742068287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998856639351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027089829078e-1 5.786887924052e-1 3.993959081185e-1 6.022802825192e-1 3.960269081383e-1 5.324402885762e-1 2.925883729230e-1 5.125019224984e-1 5.204661049277e-2 5.872263805473e-2 5.618851239916e-2 5.934812411488e-2 5.591929620329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018825648809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026910153794e-1 5.033258764820e-1 4.912990594562e-1 7.562380444514e-1 4.507292812578e-1 4.518921902677e-1 1.893811942904e-1 5.128572304166e-1 4.527278073855e-2 2.488676133410e-2 7.381903873014e-3 3.524297655405e-2 4.762733430772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995383633614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851273943059e-1 5.155046308748e-1 4.525526591234e-1 7.524414341349e-1 4.490546834858e-1 4.947587691952e-1 1.794933234971e-1 5.036924535188e-1 4.672456012487e-2 3.170841501187e-2 3.845809490968e-3 3.355044742995e-2 4.692905342003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973979556973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852956278427e-1 5.923597789994e-1 4.024723886830e-1 5.571806305132e-1 3.933185099209e-1 5.401472745004e-1 2.975963668058e-1 5.272498275651e-1 4.827976024405e-2 5.737978118910e-2 6.837282222204e-2 5.331027470901e-2 5.101651377795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027930729492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022230529802e-1 5.082446174006e-1 4.351233202236e-1 7.723897117993e-1 5.073763694719e-1 5.189434980677e-1 1.735338985380e-1 4.502332834163e-1 4.888872694108e-2 3.207125070600e-2 9.440787945625e-3 2.316809153859e-2 4.629412046343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994973947370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784947659684e-1 5.176595007869e-1 4.561065542126e-1 7.458272366782e-1 4.398043748511e-1 5.061501234303e-1 1.857948450431e-1 4.986483528593e-1 4.985169999462e-2 3.593394087839e-2 3.050638657381e-3 3.235989850155e-2 4.529201550802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990217059436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778904413828e-1 5.187847536789e-1 4.487999791114e-1 7.515181272064e-1 4.437100631037e-1 5.031275799698e-1 1.779851335751e-1 5.049967730000e-1 4.755833278938e-2 3.308870293554e-2 3.150617435548e-3 3.317313707978e-2 4.643341816730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035104555950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188176728121e-1 4.966639265268e-1 4.780989561720e-1 7.457505071622e-1 4.843069825755e-1 4.836199878247e-1 2.043895256670e-1 4.640732196149e-1 4.775807758210e-2 2.576788171739e-2 1.380690762682e-2 2.767246575442e-2 4.437844491458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984181150248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.822723120889e-1 5.888514916001e-1 3.878575783717e-1 5.868172890732e-1 3.933749075469e-1 5.382599056902e-1 3.021219689739e-1 5.159058272828e-1 5.075888360053e-2 6.280110326404e-2 5.795020496899e-2 5.948118009003e-2 5.772849769670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021969612774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043702949802e-1 5.035501575494e-1 4.720424116643e-1 7.621760610277e-1 4.581345754562e-1 4.700142605807e-1 1.834224330189e-1 5.061779337572e-1 4.584051426157e-2 2.677142458233e-2 5.656650082332e-3 3.510954731808e-2 4.870334849482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016804974277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987370642413e-1 5.053958653409e-1 4.679465571619e-1 7.518910747822e-1 4.484996547637e-1 4.914462097352e-1 1.953721822524e-1 4.954064490044e-1 4.785346412697e-2 3.036490060263e-2 6.749960102112e-3 3.144600821298e-2 4.569558395051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011366413645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926670786490e-1 5.090207654841e-1 4.613336193708e-1 7.514685514061e-1 4.479237542297e-1 4.928498078309e-1 1.974254435696e-1 4.951978235377e-1 4.791176339303e-2 3.030320602848e-2 7.813108571654e-3 3.139570607958e-2 4.605578549476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992933352480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.996607744475e-1 5.790092041427e-1 4.066852915201e-1 5.822962721730e-1 4.001050743355e-1 4.712222957079e-1 3.019996320914e-1 5.644555708301e-1 5.301684173475e-2 4.837509898298e-2 6.791318466186e-2 6.675359155273e-2 5.144052029948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996199240401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058622583694e-1 5.761555832739e-1 3.972657684648e-1 6.041501234476e-1 4.088273985907e-1 4.715695966049e-1 2.949398959987e-1 5.526851569364e-1 5.614603998227e-2 5.453767012616e-2 6.000783426499e-2 6.293084764485e-2 5.112106669594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008605349471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936211736822e-1 5.088231131046e-1 4.592200409302e-1 7.520824120760e-1 4.457814989136e-1 4.964402609020e-1 1.948704644984e-1 4.938108581424e-1 4.839934704606e-2 3.224675946236e-2 6.410664818738e-3 3.112769180563e-2 4.577106408867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013955954941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884929337794e-1 5.134060171153e-1 4.676822209444e-1 7.545177218790e-1 4.442607804312e-1 4.786946446293e-1 1.846155491399e-1 5.201119299678e-1 4.597490086116e-2 2.602756524159e-2 5.445689338928e-3 3.574187805917e-2 4.898412355371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998659515486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768943788962e-1 5.197478948822e-1 4.326259145883e-1 7.557950961436e-1 4.499059357208e-1 5.105941285345e-1 1.800409695835e-1 5.055380242304e-1 4.712699564997e-2 3.395005188534e-2 2.977788947315e-3 3.497807099730e-2 4.848426542699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995379572281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768235462157e-1 5.199772645663e-1 4.481805832710e-1 7.534631408257e-1 4.446302396456e-1 4.981802818601e-1 1.802387052121e-1 5.069947597187e-1 4.654633661706e-2 3.364501653052e-2 3.515108658495e-3 3.474140050845e-2 4.844318865072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017260164682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971507180346e-1 5.068720819630e-1 4.653022698048e-1 7.625395161546e-1 4.468488240876e-1 4.800709943026e-1 1.821867456804e-1 5.147067952311e-1 4.602666676250e-2 2.676384969218e-2 5.214497356004e-3 3.486300267233e-2 4.871420294013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994473681645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776158779030e-1 5.196840163046e-1 4.467406176477e-1 7.532962343132e-1 4.441225750689e-1 5.069530663106e-1 1.773347195560e-1 5.039437847712e-1 4.824395555023e-2 3.406923144366e-2 2.442527501647e-3 3.323589175666e-2 4.679118351765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993419575657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767486208799e-1 5.193344182884e-1 4.463126746836e-1 7.518006974017e-1 4.391117642407e-1 5.031980737374e-1 1.799004094438e-1 5.121255941055e-1 4.751794688904e-2 3.329010763603e-2 2.820251588311e-3 3.380194688487e-2 4.745706987749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997806877189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794354677855e-1 5.173315575130e-1 4.492298627088e-1 7.620613782838e-1 4.452281512961e-1 5.007911220882e-1 1.747555416066e-1 5.046768973300e-1 4.691232602287e-2 3.307345487138e-2 2.381461688247e-3 3.460037172655e-2 4.732928426752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997514971750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814068712179e-1 5.170700964923e-1 4.453452492540e-1 7.622460016797e-1 4.436019862932e-1 5.060909600955e-1 1.708322088121e-1 5.074625298935e-1 4.685047863056e-2 3.272941884070e-2 1.689035989044e-3 3.430962452901e-2 4.788051002258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020623642890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995768005863e-1 5.054293249800e-1 4.674322772369e-1 7.612880598211e-1 4.596226185787e-1 5.007839579015e-1 1.817483408867e-1 4.807835888632e-1 4.956369352299e-2 3.482919019292e-2 5.654473045498e-3 2.846131921116e-2 4.544999806314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993560306869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772966869112e-1 5.182486194105e-1 4.354706977393e-1 7.521064931223e-1 4.561495321261e-1 5.124203700204e-1 1.816256238036e-1 4.957055136944e-1 4.709367474565e-2 3.594039384557e-2 3.286848551846e-3 3.104954080995e-2 4.716631208854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017678436895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996711284980e-1 5.054307794878e-1 4.542396833787e-1 7.493028740055e-1 4.831605834387e-1 5.064368757571e-1 1.925300710742e-1 4.657359088640e-1 4.748386702203e-2 3.311702733468e-2 7.501608215186e-3 2.735586829780e-2 4.571216152123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996590490674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016527881596e-1 5.797978351986e-1 3.887329636763e-1 6.104486588526e-1 3.959078743189e-1 5.088993720646e-1 2.913347527503e-1 5.388147302426e-1 6.068332407512e-2 6.514401712572e-2 5.172641941696e-2 5.324256665828e-2 5.020518813478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014707365827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949462760236e-1 5.098638536324e-1 4.632490753620e-1 7.485528353985e-1 4.657760610290e-1 5.009742988291e-1 1.887162103249e-1 4.806439458395e-1 4.787103891607e-2 3.377933431036e-2 6.916392321381e-3 2.706987174047e-2 4.634817209960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984945508592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938942268380e-1 5.837936984745e-1 4.091126294167e-1 5.758808112217e-1 3.981124223492e-1 5.037102103302e-1 2.927051403317e-1 5.477282972003e-1 5.421720413520e-2 5.306347594054e-2 6.333449105593e-2 6.248030542784e-2 4.691259587057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996413856583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052899183847e-1 5.779840573620e-1 4.130646561392e-1 5.923923941506e-1 3.964785845191e-1 5.031029466346e-1 2.918255621357e-1 5.378126596003e-1 5.609521319269e-2 5.747694827557e-2 6.012220110466e-2 5.700830056810e-2 4.776041451621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017826156839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011807729727e-1 5.039530396565e-1 4.612653122999e-1 7.494207286072e-1 4.869067584016e-1 4.986553007794e-1 1.945979775502e-1 4.615738777052e-1 4.698510484461e-2 3.194166906170e-2 8.671080478899e-3 2.744085435551e-2 4.523368012550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994188197265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833551708470e-1 5.163345444590e-1 4.515167290917e-1 7.577221985519e-1 4.451770436712e-1 5.000401314268e-1 1.742624975948e-1 5.052939786243e-1 4.715704383978e-2 3.125249889726e-2 2.808927435779e-3 3.223795011605e-2 4.702948270916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993416769472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795903843424e-1 5.177333547456e-1 4.380725328964e-1 7.524940148172e-1 4.518406081795e-1 5.064002327916e-1 1.810925905624e-1 5.026663968892e-1 4.603860057692e-2 3.294167618782e-2 3.344796754669e-3 3.271201492682e-2 4.848956580126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994774499226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813122186884e-1 5.177563435322e-1 4.420710797412e-1 7.524290525783e-1 4.551618931987e-1 5.031982067158e-1 1.780651467410e-1 5.010716103261e-1 4.574713779990e-2 3.323741929481e-2 3.375924555503e-3 3.263184034507e-2 4.871662570884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994506162538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799344774479e-1 5.177351370195e-1 4.495606546311e-1 7.556144491380e-1 4.444499359880e-1 5.054744522090e-1 1.765622704387e-1 5.009892826938e-1 4.811887359012e-2 3.367024716613e-2 2.697586511488e-3 3.319862509519e-2 4.650017060867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994316483822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837722363588e-1 5.159298007559e-1 4.504779948894e-1 7.606671173818e-1 4.458218043182e-1 4.973735742268e-1 1.726448657982e-1 5.064312215269e-1 4.654380071744e-2 3.203089618131e-2 2.383862291628e-3 3.260903702246e-2 4.763027235290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995477460505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821937480298e-1 5.167848897609e-1 4.457696074228e-1 7.609471901729e-1 4.495080223894e-1 5.058373240381e-1 1.716979524001e-1 5.019429090964e-1 4.749907039736e-2 3.229383099405e-2 1.822189736972e-3 3.206228874266e-2 4.711843732362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994707161810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809403012134e-1 5.167926949974e-1 4.488324343591e-1 7.575306704491e-1 4.470863040026e-1 5.025707508677e-1 1.766570839731e-1 5.010321461513e-1 4.772400595841e-2 3.293571735498e-2 2.429729457412e-3 3.357910773615e-2 4.659621528952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018894613259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990191080646e-1 5.073549407901e-1 4.797199799123e-1 7.578878509060e-1 4.510468604471e-1 4.658361657767e-1 1.831951161165e-1 5.130313485002e-1 4.538176468188e-2 2.530302445091e-2 5.618702538808e-3 3.654433032808e-2 4.895542074598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997118666155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782243284779e-1 5.185928035371e-1 4.450481811395e-1 7.541872680555e-1 4.477634059178e-1 5.064549082335e-1 1.789666048813e-1 5.031724318960e-1 4.816626486670e-2 3.354511152681e-2 2.699938896629e-3 3.373407790230e-2 4.656334082357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995319857447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816685979627e-1 5.166951068783e-1 4.496107787212e-1 7.587978073975e-1 4.429708860781e-1 5.026115160869e-1 1.753708567022e-1 5.037640549219e-1 4.803777854468e-2 3.372842768846e-2 2.434527706391e-3 3.306424719391e-2 4.656527156470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019629568842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991062857150e-1 5.069654445577e-1 4.515387348801e-1 7.596133763405e-1 4.819554108560e-1 5.013631209446e-1 1.834844520314e-1 4.741663237069e-1 4.732508001510e-2 3.358820812442e-2 5.876488519527e-3 2.771924433722e-2 4.692739881386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993516742599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984044573773e-1 5.833844128916e-1 3.913416966174e-1 5.878693178322e-1 4.086132484224e-1 5.380199712032e-1 2.912966465032e-1 5.113367391272e-1 4.934522524772e-2 6.273649888731e-2 5.988531038257e-2 5.632868846408e-2 5.495452964296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996469367281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.755900672274e-1 5.196535805409e-1 4.496448454545e-1 7.562952670955e-1 4.430777034922e-1 4.991490535414e-1 1.809918081477e-1 5.058211916463e-1 4.754458010451e-2 3.381070862764e-2 2.603138524003e-3 3.519642432329e-2 4.709099855548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008286999258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879836619108e-1 5.142545408431e-1 4.700335697675e-1 7.561827830738e-1 4.417561362271e-1 4.714643134410e-1 1.824658777857e-1 5.224390342221e-1 4.589861749722e-2 2.549444011185e-2 5.625234631914e-3 3.545688238192e-2 4.923190736419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974447347413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936777357980e-1 5.877386203312e-1 3.952100321911e-1 5.799160773259e-1 3.850679210595e-1 5.463844052828e-1 2.818690197657e-1 5.264898362309e-1 5.046516231385e-2 5.645930173023e-2 6.216994595514e-2 5.747945963390e-2 5.151982979508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036542602712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159189479883e-1 4.975625663751e-1 4.747951098350e-1 7.700594890189e-1 4.713337448849e-1 4.699479737018e-1 1.816673960754e-1 4.951278791500e-1 4.624076980557e-2 2.683390223624e-2 9.196508875580e-3 2.944407800450e-2 4.841423676051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021030069443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960972402726e-1 5.086157138136e-1 4.484896277433e-1 7.689168325896e-1 4.690269328393e-1 4.997541244884e-1 1.752560133732e-1 4.894074575572e-1 4.722257577462e-2 3.612722976478e-2 5.060606974096e-3 2.915868222094e-2 4.789703203174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006392780972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826813897836e-1 5.141270544476e-1 4.443326933064e-1 7.744471574951e-1 4.543421928762e-1 4.994786459887e-1 1.719503538321e-1 4.991394960010e-1 4.665505989061e-2 3.432708604106e-2 1.664571984002e-3 3.556684235788e-2 4.768023696827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999944576415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794630838410e-1 5.166532248165e-1 4.481156382482e-1 7.529145783679e-1 4.547287947506e-1 4.978257854192e-1 1.829418600273e-1 4.993705696892e-1 4.663473656771e-2 3.508630580035e-2 3.030817764424e-3 3.570520240347e-2 4.747397871916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992545916481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779936237999e-1 5.195525751984e-1 4.464382820357e-1 7.513350820351e-1 4.436649828523e-1 5.081507877615e-1 1.791186138220e-1 5.005635054490e-1 4.916676712024e-2 3.374046160540e-2 2.524482472736e-3 3.416685391447e-2 4.612989841421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984864356209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895880901918e-1 5.866172883070e-1 3.841676206566e-1 5.915507250395e-1 3.925736709306e-1 5.472041362134e-1 2.895610440010e-1 5.209151236391e-1 5.044628026482e-2 6.200312926362e-2 5.901298697633e-2 5.606585041592e-2 5.515841030907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980804199197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958297281288e-1 5.851860788739e-1 3.954492061716e-1 5.792108497698e-1 3.933472920884e-1 5.432236261566e-1 2.893786700598e-1 5.196277701478e-1 5.035130824366e-2 5.801811967866e-2 6.420877802731e-2 5.560280535177e-2 5.136996649891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014596466397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932303086690e-1 5.108813099221e-1 4.772461141515e-1 7.600384292521e-1 4.472867987645e-1 4.649408858764e-1 1.827269712706e-1 5.173857170003e-1 4.588288084117e-2 2.507760734821e-2 5.940229675027e-3 3.527397876945e-2 4.868523485626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996425468777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804003569711e-1 5.172718991335e-1 4.480684229047e-1 7.554689888157e-1 4.479083241977e-1 5.029179472959e-1 1.780421682298e-1 5.025723209272e-1 4.779677799408e-2 3.308869364789e-2 2.535181485165e-3 3.373216033411e-2 4.662222683998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997231667348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792590587354e-1 5.184872943243e-1 4.414192194313e-1 7.565831232702e-1 4.438752981360e-1 5.081187546932e-1 1.763554543225e-1 5.092646015208e-1 4.718705825733e-2 3.295315439105e-2 2.064134856975e-3 3.335381822380e-2 4.831069718537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011064404383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917996100372e-1 5.108905987896e-1 4.430628512193e-1 7.526689214155e-1 4.730479643627e-1 5.110801321497e-1 1.850334160173e-1 4.822987831627e-1 4.774616998117e-2 3.315749461599e-2 5.627820554588e-3 2.781920878961e-2 4.683143328796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995226289597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803792631698e-1 5.176811692499e-1 4.507921809986e-1 7.549441420124e-1 4.413454837760e-1 5.057677772437e-1 1.767111898895e-1 5.034099323750e-1 4.833481009363e-2 3.340482295056e-2 2.749064594410e-3 3.327369930621e-2 4.643275393669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994160721150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835865118989e-1 5.167113809954e-1 4.430223587284e-1 7.500533102031e-1 4.564380816936e-1 5.006866801523e-1 1.803058862776e-1 5.001945939690e-1 4.540239766670e-2 3.284080746609e-2 3.946886112902e-3 3.243832055488e-2 4.853350543123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977192221866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942112042195e-1 5.860281760709e-1 4.319601229888e-1 5.479264571921e-1 3.887936784619e-1 4.954264195376e-1 2.979308898277e-1 5.574397029008e-1 5.002177903161e-2 4.363427485387e-2 7.266126997724e-2 6.466884186083e-2 4.648940494359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018097232367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936588610504e-1 5.114677533808e-1 4.666643682449e-1 7.553942514340e-1 4.698544213337e-1 4.956235438429e-1 1.846597451987e-1 4.793301029088e-1 4.738815058676e-2 3.218916848033e-2 7.298525835511e-3 2.779018959672e-2 4.677815047367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998483987166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777682437603e-1 5.193008122825e-1 4.461477636236e-1 7.593435344657e-1 4.448497598934e-1 5.049187088572e-1 1.752193932999e-1 5.067735083107e-1 4.767852488778e-2 3.426540531884e-2 2.029954836781e-3 3.261562616434e-2 4.757275146530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001939382306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819215914023e-1 5.153176155576e-1 4.531810149233e-1 7.616753114678e-1 4.431541514242e-1 5.000616645663e-1 1.793889698051e-1 5.028291294137e-1 4.774025820427e-2 3.427353094792e-2 3.086372101195e-3 3.307097693316e-2 4.623879555897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995437901845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791483124913e-1 5.175019145722e-1 4.418783659238e-1 7.534387532082e-1 4.534627708278e-1 5.066508874015e-1 1.806116454616e-1 4.972656320190e-1 4.737155230109e-2 3.530672519916e-2 3.296851223760e-3 3.261794624494e-2 4.688654497053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019869947986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966311966991e-1 5.068675957067e-1 4.638752474181e-1 7.697877749432e-1 4.509447268459e-1 5.025222706781e-1 1.779078999972e-1 4.880725915700e-1 4.954093843502e-2 3.335376329391e-2 5.585512605088e-3 2.898553263534e-2 4.579489715816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002112346680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833044273096e-1 5.158716507808e-1 4.533681794057e-1 7.632851527035e-1 4.409164957496e-1 5.061125434695e-1 1.716173094259e-1 5.017496695748e-1 4.945887576770e-2 3.665869412158e-2 1.693128532527e-3 3.263809144527e-2 4.543812839312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997477349114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769410669508e-1 5.190397766081e-1 4.484925669058e-1 7.571767569203e-1 4.485588784336e-1 4.994891821796e-1 1.767359276768e-1 5.058055442734e-1 4.671113951420e-2 3.516073988504e-2 2.719308478191e-3 3.290897207666e-2 4.773748921180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015971046343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917754108635e-1 5.110825824893e-1 4.469568754630e-1 7.577849656793e-1 4.791037876423e-1 5.077741030633e-1 1.828025907832e-1 4.771158666657e-1 4.775899965995e-2 3.381801956227e-2 5.855025675254e-3 2.710081893659e-2 4.704199985961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998733140510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816655024340e-1 5.169292449709e-1 4.447391052956e-1 7.626317338004e-1 4.488968028443e-1 5.023188545571e-1 1.737823118249e-1 5.041803112023e-1 4.665886646465e-2 3.345693860413e-2 1.890159297814e-3 3.344175750089e-2 4.814155171331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998114218264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833168775704e-1 5.152956767734e-1 4.437264163832e-1 7.644467281284e-1 4.520425745315e-1 5.026424703569e-1 1.723115648275e-1 5.020810932825e-1 4.672581362638e-2 3.305234484833e-2 2.171102272717e-3 3.292360064693e-2 4.737795501543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998033021277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811407830082e-1 5.167340578517e-1 4.474059306027e-1 7.556362058381e-1 4.430896002078e-1 5.030085403667e-1 1.792883801927e-1 5.080400282019e-1 4.745768526861e-2 3.174158644839e-2 2.848794765183e-3 3.448145098308e-2 4.715997754160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988163812120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933378088474e-1 5.856171883271e-1 3.976690819773e-1 5.941368047174e-1 3.821257584023e-1 5.404769957051e-1 2.883904098217e-1 5.234513031424e-1 5.156298566078e-2 5.879781776770e-2 5.795021783024e-2 6.060346938308e-2 5.404397053770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974658773102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944299676924e-1 5.863570644323e-1 3.782746695621e-1 5.797089337369e-1 4.019933721206e-1 5.519706571618e-1 2.836320130648e-1 5.217688245435e-1 4.833780775748e-2 6.110274139878e-2 6.382155913077e-2 5.051611336866e-2 5.274504913191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015207858906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920274725320e-1 5.101109136794e-1 4.619362896703e-1 7.687870364164e-1 4.490781359954e-1 4.802413870628e-1 1.759988196645e-1 5.161907094198e-1 4.645543914535e-2 2.650861199318e-2 4.140987796954e-3 3.429969476838e-2 4.943236076106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995917142976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764713897306e-1 5.190330393131e-1 4.517954336143e-1 7.519906695600e-1 4.427270999076e-1 4.987397033676e-1 1.806476096550e-1 5.079456134914e-1 4.734549407097e-2 3.482587819649e-2 2.864038639274e-3 3.457990070482e-2 4.695127272477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021885004633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997888722545e-1 5.063302954628e-1 4.614826422472e-1 7.659666827276e-1 4.566809501707e-1 4.803110962081e-1 1.764160107817e-1 5.112693335058e-1 4.626281942904e-2 2.677207368782e-2 3.787250212927e-3 3.688779821268e-2 4.992917973230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016050267673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967888829943e-1 5.084238897142e-1 4.424736698639e-1 7.667690063822e-1 4.680620802354e-1 5.109747205969e-1 1.752214367466e-1 4.851792152986e-1 4.884938152991e-2 3.347054798412e-2 3.459430445808e-3 2.938205557570e-2 4.699595030534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998023224906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788896503066e-1 5.176682284070e-1 4.497940887323e-1 7.614294991156e-1 4.397921642308e-1 5.052098587277e-1 1.762963744543e-1 5.048616676898e-1 4.849934336499e-2 3.433854643429e-2 2.163671899437e-3 3.290983287054e-2 4.617029867230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998001779005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789545573642e-1 5.178352448776e-1 4.405023228543e-1 7.629099504124e-1 4.478691288709e-1 5.054607055845e-1 1.723838178631e-1 5.081658591736e-1 4.682206703114e-2 3.461031373524e-2 1.698722719972e-3 3.268426680367e-2 4.810482171435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984698664503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864471528343e-1 5.866093056081e-1 4.026002220583e-1 5.878499080174e-1 3.838899840193e-1 5.346618319531e-1 2.976062632450e-1 5.205226834102e-1 5.177263332918e-2 5.935253579499e-2 5.904044127659e-2 6.025807590293e-2 5.408762705398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013961215644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970899793169e-1 5.075350472194e-1 4.511316605293e-1 7.550831109836e-1 4.668449493920e-1 5.027063968852e-1 1.837680917746e-1 4.871266617596e-1 4.748594191054e-2 3.298593146527e-2 5.168343983711e-3 2.950564615163e-2 4.752945427217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992631583941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770215583596e-1 5.196810997227e-1 4.419803276293e-1 7.536776568161e-1 4.443078707164e-1 5.085516288664e-1 1.782813762862e-1 5.058050098929e-1 4.802355861425e-2 3.324501221455e-2 2.558191989168e-3 3.270015791506e-2 4.679813491795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992912506799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766449249773e-1 5.187123096659e-1 4.511353930756e-1 7.530035624563e-1 4.359258701827e-1 5.009938570169e-1 1.808250832257e-1 5.124091499280e-1 4.778771117815e-2 3.228295387651e-2 2.814212873973e-3 3.354908345281e-2 4.682839488896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017100277515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973103045598e-1 5.076543112581e-1 4.464115130868e-1 7.514769369514e-1 4.809221903114e-1 5.070014783436e-1 1.896015450122e-1 4.753403443837e-1 4.713145577269e-2 3.370385308927e-2 7.178496112007e-3 2.649212874630e-2 4.687571988724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977219006613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886368793802e-1 5.870133504593e-1 3.828854289322e-1 5.677244590683e-1 4.105132623190e-1 5.480884639470e-1 2.982514033824e-1 5.144721840034e-1 4.828604966944e-2 6.163874846351e-2 6.677239075752e-2 5.123333575102e-2 5.170305047997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015294672212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933116137370e-1 5.101171218426e-1 4.639599543798e-1 7.607225816777e-1 4.456056842270e-1 4.813093832868e-1 1.789432186012e-1 5.191699861354e-1 4.660704611089e-2 2.634686196196e-2 4.756450676260e-3 3.559200194409e-2 4.885276763164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997233127978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796608258537e-1 5.183029785416e-1 4.428539632358e-1 7.561865722148e-1 4.423386370427e-1 5.069627953541e-1 1.791690463894e-1 5.053199095967e-1 4.819431800011e-2 3.326281528370e-2 2.844541791840e-3 3.500616875861e-2 4.713055591528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994159952023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790137068661e-1 5.183868222736e-1 4.452517330908e-1 7.599411316553e-1 4.484437250863e-1 5.060942703897e-1 1.727617679286e-1 5.029842013471e-1 4.743383906897e-2 3.229850775847e-2 1.974678466363e-3 3.247030726229e-2 4.710526082973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999820115854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819506695787e-1 5.164938937537e-1 4.510976839148e-1 7.564553318753e-1 4.481842013708e-1 4.982724616242e-1 1.799697016656e-1 5.039332313635e-1 4.660668854878e-2 3.236693070888e-2 3.304782526181e-3 3.347845804009e-2 4.770608088323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999227837250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828613404338e-1 5.155653697760e-1 4.547349064988e-1 7.542543600600e-1 4.438646047761e-1 4.946094679108e-1 1.808052229212e-1 5.071137864272e-1 4.717976442140e-2 3.216117979138e-2 3.924351604704e-3 3.509343782494e-2 4.706004480374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017984291841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991124711819e-1 5.060604795245e-1 4.888707545475e-1 7.454073252013e-1 4.499970533573e-1 4.555242999200e-1 1.951582233769e-1 5.165815728910e-1 4.483124904641e-2 2.437464253427e-2 8.126259074509e-3 3.614009301407e-2 4.779986817173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992333476421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804018379857e-1 5.178954681142e-1 4.409847527552e-1 7.506756843363e-1 4.490361987856e-1 5.031735370754e-1 1.789828791955e-1 5.063695873947e-1 4.595845033598e-2 3.264003912629e-2 2.846026587571e-3 3.433225805781e-2 4.903675667113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995670753549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814601282704e-1 5.172259163019e-1 4.500625398039e-1 7.611666782028e-1 4.443599066117e-1 5.024441656100e-1 1.719519036790e-1 5.053840633371e-1 4.763216624239e-2 3.193429737637e-2 2.192621517670e-3 3.293096016392e-2 4.692540643146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997687835458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830134194979e-1 5.152512326142e-1 4.544818953549e-1 7.562053758298e-1 4.483031261546e-1 4.969038033766e-1 1.796598944856e-1 5.005613664711e-1 4.748801754314e-2 3.152473652915e-2 3.816714971706e-3 3.430087948330e-2 4.617737314613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997231010999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833981807318e-1 5.157571192891e-1 4.483263680031e-1 7.561435852583e-1 4.475920244570e-1 4.997243775484e-1 1.788165062548e-1 5.054833652636e-1 4.681467945997e-2 3.098932669769e-2 3.745587738936e-3 3.323368955900e-2 4.720620073771e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998197042246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215018058296e0 4.005278443784e-1 1.176414121637e0 1.139845084214e0 1.872937935420e0 1.402736137655e-1 7.556562022376e-2 -7.006481819764e-2 5.252176122539e-3 1.667649090600e-2 1.255732741011e-2 9.569821264743e-3 3.623766806621e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993712564264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216811775843e0 3.991538831286e-1 1.694444399410e0 1.130823594881e0 1.355416393292e0 -1.456930360093e-2 7.441143752487e-2 8.971833011345e-2 4.062694012922e-3 1.119708174820e-2 1.262049016009e-2 1.473541533682e-2 4.886372414308e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982202279083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199349953475e0 4.096148135360e-1 1.697171005854e0 1.127813213369e0 1.341003703244e0 -1.209537591578e-2 7.578182884662e-2 9.592089796858e-2 3.874890992088e-3 1.140010849173e-2 1.280155190674e-2 1.501555170087e-2 4.550135614490e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990077999255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203015192606e0 4.070565582661e-1 1.160712251723e0 1.142375479493e0 1.871741625642e0 1.468069273130e-1 7.756593914901e-2 -6.726841708822e-2 5.096136991306e-3 1.729565773057e-2 1.246696754129e-2 9.805284084038e-3 3.408395804124e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995207257573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225824219986e0 3.947670608607e-1 1.695304401461e0 1.137205700054e0 1.346202752133e0 -1.467699852623e-2 7.509421438790e-2 8.841808631755e-2 4.003706357861e-3 1.108326094557e-2 1.253289679769e-2 1.469280802577e-2 4.755148772850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988732298075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208156178511e0 4.039960114174e-1 1.690940559917e0 1.129158359622e0 1.349444454015e0 -1.123025245161e-2 7.589678186504e-2 9.445651959924e-2 4.187687452958e-3 1.124357439171e-2 1.286733840079e-2 1.478555993045e-2 4.829525404279e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996526826315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229523822892e0 3.932098299529e-1 1.170816343585e0 1.144105461648e0 1.866611404440e0 1.391873800639e-1 7.357850116812e-2 -6.737235367737e-2 5.089906557692e-3 1.616283729601e-2 1.271405960776e-2 9.045106968326e-3 3.854525811422e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992560694658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216827295100e0 4.015206605303e-1 1.662923802062e0 1.125149630701e0 1.389438116411e0 -5.857225529537e-3 7.616614435988e-2 7.856415031642e-2 3.765727236002e-3 1.141560415048e-2 1.248571495959e-2 1.539280473040e-2 4.768269628892e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949835231590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157297876479e0 4.325389834773e-1 1.118673598690e0 1.113922356239e0 1.840137347878e0 1.918885024389e-1 8.798299267552e-2 -4.442830504824e-2 5.370896470773e-3 1.743819334143e-2 1.521889607247e-2 9.557045189627e-3 4.236847686318e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982724107814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201450238216e0 4.093063427337e-1 1.666813599142e0 1.128609296752e0 1.361748593545e0 -3.810128903536e-3 7.977095811981e-2 9.022082838287e-2 4.054223360206e-3 1.144174720628e-2 1.255011828967e-2 1.556202027253e-2 5.006270698795e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982897916835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207662149004e0 4.060050889553e-1 1.677907259431e0 1.120006508675e0 1.371118378492e0 -7.903347092488e-3 7.650365174180e-2 8.426028866128e-2 3.821598578457e-3 1.139605620319e-2 1.250643476921e-2 1.507558338000e-2 4.538266036758e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981394288660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200236361592e0 4.091079482323e-1 1.707930660305e0 1.115547269250e0 1.332190760014e0 -1.251320641412e-2 7.821735062571e-2 1.021775758930e-1 4.143494947760e-3 1.123420929396e-2 1.314758847821e-2 1.507036744801e-2 4.903908994010e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970628337951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188313765346e0 4.168268909453e-1 1.675384218187e0 1.117996633521e0 1.345842856143e0 -3.748217562146e-3 7.943170432591e-2 1.020401677853e-1 4.053524662183e-3 1.158871373262e-2 1.305908529910e-2 1.517713796319e-2 4.661857602987e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963866280344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173386251391e0 4.242326989915e-1 1.675349160562e0 1.113889475406e0 1.335392941177e0 7.362301739263e-4 8.126507072918e-2 1.102815166082e-1 4.068416048869e-3 1.155540728018e-2 1.375003599593e-2 1.519696765858e-2 4.762108321652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003344949172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235975336632e0 3.893945274630e-1 1.692504185966e0 1.149965691052e0 1.357710056284e0 -1.736819893139e-2 7.028884678107e-2 7.866334638201e-2 3.909572426434e-3 1.097242833912e-2 1.213245809645e-2 1.439378436984e-2 4.802914311399e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978575523499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200171523239e0 4.089462467471e-1 1.154240363757e0 1.126992168923e0 1.852760163203e0 1.604033488283e-1 8.056898829124e-2 -5.466544013692e-2 5.320861321068e-3 1.686781608012e-2 1.361390951845e-2 9.219194347782e-3 4.136379380049e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985066734706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210172373477e0 4.035649682668e-1 1.170843399559e0 1.130395021920e0 1.854367765605e0 1.525707435561e-1 7.585693733987e-2 -6.089524740356e-2 5.264132902923e-3 1.644685113044e-2 1.327405081025e-2 9.217890421784e-3 3.987847120822e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964159298697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173841657768e0 4.235463432081e-1 1.667592696928e0 1.127152657976e0 1.328602775511e0 3.121102463239e-3 8.066201409164e-2 1.101608635486e-1 4.256423569042e-3 1.160992014947e-2 1.363751587580e-2 1.512794069469e-2 4.847386914469e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.158414716540e-2" y3="-1.036108912948e-2" z3="2.448566517304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189950070529e0" y3="6.970382525374e-1" z3="-1.095454011739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153950738110e0" y3="2.143583196637e0" z3="-3.639728061657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.365222094318e-2" y3="2.893033791233e0" z3="3.826966251280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517289442691e0" y3="-8.214316033118e-4" z3="5.785070466402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270481899187e0" y3="6.824437862509e-1" z3="-2.381822716327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278311121939e0" y3="2.196745643786e0" z3="-1.728224067240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518251976076e0" y3="2.872549166041e0" z3="1.351557287194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952139523083e0" y3="1.999246404895e-2" z3="2.743803033208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711304114169e0" y3="7.242007944613e-1" z3="-2.949686783880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689258187020e0" y3="2.147342658644e0" z3="-3.608019007697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910766745211e0" y3="2.894176332314e0" z3="-2.386374949148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378766123985e0" y3="-1.434527104303e-2" z3="-4.570001144406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183647780410e0" y3="6.908798807900e-1" z3="-1.261091623268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217674892178e0" y3="2.142611591344e0" z3="-3.598624390958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403562877067e0" y3="2.874852930246e0" z3="4.444833291941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881609220735e0" y3="-1.674441454746e-2" z3="1.175242946040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650242842730e0" y3="6.856314947751e-1" z3="-2.197924898409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661603811533e0" y3="2.188394538607e0" z3="-7.359169866114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865342630810e0" y3="2.854015598203e0" z3="3.849906300501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230232108810e1" y3="-1.034333517710e-2" z3="2.313760641798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646964510e1" y3="7.010881760741e-1" z3="2.360977931657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106582191059e1" y3="2.139352232263e0" z3="3.679543672177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227554932518e1" y3="2.862939078851e0" z3="3.933548954042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471713731233e1" y3="1.706923194550e-2" z3="-4.451406074304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351538027038e1" y3="6.948435448148e-1" z3="1.105030224486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346925792686e1" y3="2.150135750726e0" z3="-6.016387135546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473947026025e1" y3="2.905113829588e0" z3="-1.524675110785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723984675333e1" y3="-2.785709068648e-2" z3="-3.641621887804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593396865264e1" y3="7.396817000639e-1" z3="-4.138954203204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599063791108e1" y3="2.170643535122e0" z3="-1.631369072092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719091111882e1" y3="2.838737516164e0" z3="-9.411967590969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969308051922e1" y3="2.699676135322e-2" z3="-1.232689491162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846540005957e1" y3="7.404923493579e-1" z3="-1.692301783692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842349519002e1" y3="2.118127094026e0" z3="-1.763872778281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965794431510e1" y3="2.881586396008e0" z3="-3.063951605099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.556672646608e-2" y3="4.243250483094e0" z3="3.256583567085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235685035885e0" y3="4.954281969754e0" z3="3.537582389406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230583374013e0" y3="6.380855493640e0" z3="5.235934048878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.724328067829e-4" y3="7.091637467860e0" z3="5.722523057318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497094154576e0" y3="4.273306182966e0" z3="3.641695101945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256154731876e0" y3="4.975298272834e0" z3="4.687443620393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244157595236e0" y3="6.373835722432e0" z3="5.508463278664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477158550093e0" y3="7.110530013059e0" z3="4.232330351612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935975970228e0" y3="4.285927197158e0" z3="1.793443864109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721602449183e0" y3="4.977022676225e0" z3="3.780804094979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731111737347e0" y3="6.400430379492e0" z3="3.492202730264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927093495493e0" y3="7.069139040150e0" z3="9.444262605323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388554715027e0" y3="4.239395113323e0" z3="2.595021773493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151657202754e0" y3="4.961080539027e0" z3="2.381500426555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165250273657e0" y3="6.381920529105e0" z3="1.778211531676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390650222243e0" y3="7.050528826307e0" z3="9.159286307997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845674788483e0" y3="4.256153480846e0" z3="5.531673870467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613439180849e0" y3="4.955309224938e0" z3="4.471718532235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609590706620e0" y3="6.361883807777e0" z3="3.248496965376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849587898892e0" y3="7.052193067434e0" z3="2.909442128990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229714335296e1" y3="4.257768572898e0" z3="5.311975848950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107403723671e1" y3="4.970843247401e0" z3="6.285298642571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105724356088e1" y3="6.391937806694e0" z3="5.062469235228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433620653e1" y3="7.118898872335e0" z3="4.204513913461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475312940229e1" y3="4.307421413849e0" z3="2.382705528572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354468888373e1" y3="4.985610600146e0" z3="4.591650050254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354273095603e1" y3="6.398874300071e0" z3="4.978336283398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477253473418e1" y3="7.100144341066e0" z3="3.807448259473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721879999799e1" y3="4.270873508940e0" z3="4.687213674642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598427019771e1" y3="4.989642542320e0" z3="1.872375122317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597710228150e1" y3="6.389266277574e0" z3="2.543069099794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718785004468e1" y3="7.130878100812e0" z3="-4.624772861454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967759015286e1" y3="4.272760012518e0" z3="1.288675677385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843610771435e1" y3="4.938673781004e0" z3="1.385862103385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848526629767e1" y3="6.385994150541e0" z3="-8.382137761851e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968905511400e1" y3="7.106776117712e0" z3="3.703297337915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.563570950733e-2" y3="8.491158768029e0" z3="4.160153793129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224029564040e0" y3="9.222757954590e0" z3="3.835311051364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225974951178e0" y3="1.065689256251e1" z3="2.578109442783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.034226711428e-2" y3="1.137792323565e1" z3="5.048102005538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454859503837e0" y3="8.475176084645e0" z3="2.208601553980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201099306271e0" y3="9.165526237356e0" z3="2.422569196913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217623444010e0" y3="1.063735942110e1" z3="-2.105389039533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489085356515e0" y3="1.135798067798e1" z3="-2.458200473696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898005780086e0" y3="8.455579709412e0" z3="-3.603667017579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630477321869e0" y3="9.202288427721e0" z3="-2.454018741145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685201317437e0" y3="1.065379103468e1" z3="-3.772518129169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912598271232e0" y3="1.133815068600e1" z3="9.962490978933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415335283355e0" y3="8.471805601508e0" z3="-2.419486326178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156347323722e0" y3="9.231600682503e0" z3="-4.133206777249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150192107358e0" y3="1.064824481834e1" z3="-2.460333703754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360039502848e0" y3="1.131671313592e1" z3="1.509748096549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838083024930e0" y3="8.450866330061e0" z3="-1.402198033435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620199715865e0" y3="9.221343196316e0" z3="3.960999743620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611437173168e0" y3="1.059375053688e1" z3="1.103114556169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857380120401e0" y3="1.131194313824e1" z3="1.413870013066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232312014350e1" y3="8.454126969193e0" z3="6.324636012728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111178242182e1" y3="9.191349843840e0" z3="-2.829747400187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108340833681e1" y3="1.064292289099e1" z3="-3.966150630305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228678800657e1" y3="1.134597473063e1" z3="2.919174466482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479582891900e1" y3="8.499289185708e0" z3="1.263543510820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355948373558e1" y3="9.125770096198e0" z3="-2.344065496146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354093480171e1" y3="1.068679543883e1" z3="-2.999168395956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477755076230e1" y3="1.138153883776e1" z3="-2.344285014259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721551566066e1" y3="8.561124723535e0" z3="2.053386891555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598788894775e1" y3="9.240650576029e0" z3="1.023589541926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599174183102e1" y3="1.066809398841e1" z3="1.672557199835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722874958221e1" y3="1.134287936161e1" z3="1.177974131683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966416532384e1" y3="8.514026105914e0" z3="3.879341473247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842904424586e1" y3="9.233149215251e0" z3="3.098334499415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843116491271e1" y3="1.065909227728e1" z3="2.943431829211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967530953958e1" y3="1.136754699065e1" z3="2.892773213417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.550139187854e-3" y3="1.275868310980e1" z3="-3.561991164332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202972926371e0" y3="1.350222094370e1" z3="1.276696178543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224883631037e0" y3="1.491073241717e1" z3="5.796853104491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.799213731815e-2" y3="1.564716396205e1" z3="-3.187972231680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492546444023e0" y3="1.275468419524e1" z3="4.063733435402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257244328873e0" y3="1.345221490641e1" z3="-3.039621615666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278492024612e0" y3="1.493156522646e1" z3="-3.557474845748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488111292327e0" y3="1.563002092678e1" z3="8.981055368981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911110399999e0" y3="1.274982710733e1" z3="2.788864424285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689169728918e0" y3="1.346538589465e1" z3="2.053332269441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681044317671e0" y3="1.490359386371e1" z3="2.473817342745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912326055381e0" y3="1.560184955626e1" z3="3.551783791616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372020207452e0" y3="1.273753390585e1" z3="3.198761153782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147325743386e0" y3="1.345307076390e1" z3="3.651966354857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150402288496e0" y3="1.487269020185e1" z3="3.667183779155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378939454344e0" y3="1.554804729465e1" z3="2.557177895726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848461016947e0" y3="1.272243683076e1" z3="2.303223795245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600462629081e0" y3="1.344058304909e1" z3="2.896496710758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583387368237e0" y3="1.484465721591e1" z3="2.171037262088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807165915690e0" y3="1.557321830981e1" z3="-1.478799868828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229690605349e1" y3="1.273786442378e1" z3="2.488165159906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106733792233e1" y3="1.341284197703e1" z3="2.292125551284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109325639049e1" y3="1.483120328256e1" z3="-9.020668700117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233431550925e1" y3="1.556685887476e1" z3="6.063005265256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473216446365e1" y3="1.277924451291e1" z3="1.589101936117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352988021037e1" y3="1.346781599016e1" z3="2.648615674373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352395132142e1" y3="1.490426112959e1" z3="2.387572484039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477183407484e1" y3="1.563619899424e1" z3="3.083700940951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725820188183e1" y3="1.278553288472e1" z3="-7.789017741314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596808804793e1" y3="1.353348151621e1" z3="-2.502426939108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599759099889e1" y3="1.494756430055e1" z3="3.270201656381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722034389330e1" y3="1.562857536816e1" z3="3.957788783318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968579293875e1" y3="1.279173098520e1" z3="2.578937386481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848047522162e1" y3="1.351197864778e1" z3="2.375444228250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846472061154e1" y3="1.490835980236e1" z3="3.276871603056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969344320588e1" y3="1.561886913911e1" z3="2.758271120219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.116487017148e-4" y3="1.710865136440e1" z3="-8.946484596501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231275485360e0" y3="1.777648485451e1" z3="3.134308773870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218252022109e0" y3="1.918851650987e1" z3="3.257813529003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.036976416530e-2" y3="1.988147192325e1" z3="2.366827360406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473506459913e0" y3="1.703176095453e1" z3="2.491973513418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267813374619e0" y3="1.777738027018e1" z3="1.811197135426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264322130686e0" y3="1.916126645193e1" z3="2.683650303524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505845330750e0" y3="1.987274859056e1" z3="2.663604672163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902514202093e0" y3="1.700538700254e1" z3="3.341833543211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704914452338e0" y3="1.773344496216e1" z3="3.736369858198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719016201766e0" y3="1.916197589360e1" z3="3.161668486198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946515885066e0" y3="1.987989942198e1" z3="2.032008755846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397921768300e0" y3="1.697655561867e1" z3="-7.768264568402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120017713067e0" y3="1.772905764320e1" z3="-1.351260711767e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163137229676e0" y3="1.917667901817e1" z3="1.658557514575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383398213632e0" y3="1.985281120051e1" z3="9.335827039180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847952853815e0" y3="1.703059791935e1" z3="3.657476845308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640388793370e0" y3="1.773263808310e1" z3="8.680680246420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628708432808e0" y3="1.913121043598e1" z3="1.000579794944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859212648650e0" y3="1.983388501467e1" z3="1.372312576249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230131067795e1" y3="1.698660159738e1" z3="-2.611500094030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105870139103e1" y3="1.771878196778e1" z3="-1.627061298271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108013090107e1" y3="1.912150781899e1" z3="1.007174543259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231191804362e1" y3="1.984824505873e1" z3="1.284412329079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479198584424e1" y3="1.703262318522e1" z3="2.242894336284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358493422154e1" y3="1.774207083508e1" z3="-1.783445879772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354298772569e1" y3="1.917989316289e1" z3="4.767979687777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475412262088e1" y3="1.987753848145e1" z3="3.380972950015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722498380727e1" y3="1.704727254746e1" z3="4.414718585356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599870101825e1" y3="1.774950754903e1" z3="3.196731427354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600376249757e1" y3="1.916361147897e1" z3="1.157524637962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721507544548e1" y3="1.984237562428e1" z3="5.694529491172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968675092768e1" y3="1.705665218348e1" z3="3.672707791116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845247319410e1" y3="1.776339684721e1" z3="4.310730631403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844468500303e1" y3="1.917228122567e1" z3="2.800939117691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967178102529e1" y3="1.989425446070e1" z3="2.211633350697e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.309863766805e-1" y3="1.654537244054e1" z3="-1.449089622296e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674166704382e0" y3="1.730095018380e1" z3="-1.296369938798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302656069447e1" y3="1.734575924552e1" z3="-1.472290837826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381868272344e0" y3="1.415986405913e1" z3="-1.581840604084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042562130309e1" y3="1.511694703676e1" z3="-1.380839283852e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661734137741e1" y3="1.324571690435e1" z3="-1.302856257099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147980386231e0" y3="9.746464386078e0" z3="-1.350770243868e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906609017006e0" y3="8.844756506418e0" z3="-1.585714934328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353558531113e1" y3="9.865403767850e0" z3="-1.477724197401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.097209518354e0" y3="8.713559505108e0" z3="-1.544205352122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522600074e1" y3="8.696487936864e0" z3="-1.468819059758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788462870943e1" y3="6.786686519473e0" z3="-1.277263676808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.772515347285e0" y3="2.631778989533e0" z3="-1.579071037925e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.536382261060e0" y3="2.631848434804e0" z3="-1.532177156070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393713657979e1" y3="2.619582513294e0" z3="-1.363723121110e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284172904559e0" y3="1.473750262198e0" z3="-1.448499264601e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769389511225e0" y3="1.527088938022e0" z3="-1.390376875564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656779715714e1" y3="2.506248085914e-1" z3="-1.621153464829e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0116,-.0104,.0245;-1.19,.697,-.1095;-1.154,2.1436,-.364;.0337,2.893,.0383;2.5173,-.0008,.0579;1.2705,.6824,-.2382;1.2783,2.1967,-.1728;2.5183,2.8725,.1352;4.9521,.02,.0274;3.7113,.7242,-.0295;3.6893,2.1473,-.0361;4.9108,2.8942,-.2386;7.3788,-.0143,-.0457;6.1836,.6909,-.1261;6.2177,2.1426,-.3599;7.4036,2.8749,.0444;9.8816,-.0167,.1175;8.6502,.6856,-.2198;8.6616,2.1884,-.0736;9.8653,2.854,.385;12.3023,-.0103,.2314;11.0665,.7011,.2361;11.0658,2.1394,.368;12.2755,2.8629,.3934;14.7171,.0171,-.0445;13.5154,.6948,.1105;13.4693,2.1501,-.0602;14.7395,2.9051,-.1525;17.2398,-.0279,-.3642;15.934,.7397,-.4139;15.9906,2.1706,-.1631;17.1909,2.8387,-.0941;19.6931,.027,-.0123;18.4654,.7405,-.1692;18.4235,2.1181,-.1764;19.6579,2.8816,-.3064;.0156,4.2433,.3257;-1.2357,4.9543,.3538;-1.2306,6.3809,.5236;-.0008,7.0916,.5723;2.4971,4.2733,.3642;1.2562,4.9753,.4687;1.2442,6.3738,.5508;2.4772,7.1105,.4232;4.936,4.2859,.1793;3.7216,4.977,.3781;3.7311,6.4004,.3492;4.9271,7.0691,.0944;7.3886,4.2394,.2595;6.1517,4.9611,.2382;6.1653,6.3819,.1778;7.3907,7.0505,.0916;9.8457,4.2562,.5532;8.6134,4.9553,.4472;8.6096,6.3619,.3248;9.8496,7.0522,.2909;12.2971,4.2578,.5312;11.074,4.9708,.6285;11.0572,6.3919,.5062;12.3043,7.1189,.4205;14.7531,4.3074,.2383;13.5447,4.9856,.4592;13.5427,6.3989,.4978;14.7725,7.1001,.3807;17.2188,4.2709,.0469;15.9843,4.9896,.1872;15.9771,6.3893,.2543;17.1879,7.1309,-.0462;19.6776,4.2728,.1289;18.4361,4.9387,.1386;18.4853,6.386,-.0084;19.6891,7.1068,.3703;-.0256,8.4912,.416;-1.224,9.2228,.3835;-1.226,10.6569,.2578;-.0203,11.3779,.0505;2.4549,8.4752,.2209;1.2011,9.1655,.0242;1.2176,10.6374,-.2105;2.4891,11.358,-.0246;4.898,8.4556,-.3604;3.6305,9.2023,-.2454;3.6852,10.6538,-.0377;4.9126,11.3382,.0996;7.4153,8.4718,-.2419;6.1563,9.2316,-.4133;6.1502,10.6482,-.0246;7.36,11.3167,.151;9.8381,8.4509,-.1402;8.6202,9.2213,.0396;8.6114,10.5938,.1103;9.8574,11.3119,.1414;12.3231,8.4541,.0632;11.1118,9.1913,-.283;11.0834,10.6429,-.0397;12.2868,11.346,.0292;14.7958,8.4993,.1264;13.5595,9.1258,-.2344;13.5409,10.6868,-.2999;14.7776,11.3815,-.0234;17.2155,8.5611,.2053;15.9879,9.2407,.1024;15.9917,10.6681,.0167;17.2287,11.3429,.1178;19.6642,8.514,.3879;18.429,9.2331,.3098;18.4312,10.6591,.2943;19.6753,11.3675,.2893;-.0066,12.7587,-.0356;-1.203,13.5022,.1277;-1.2249,14.9107,.058;-.018,15.6472,-.3188;2.4925,12.7547,.0406;1.2572,13.4522,-.304;1.2785,14.9316,-.3557;2.4881,15.63,.0898;4.9111,12.7498,.2789;3.6892,13.4654,.2053;3.681,14.9036,.2474;4.9123,15.6018,.3552;7.372,12.7375,.3199;6.1473,13.4531,.3652;6.1504,14.8727,.3667;7.3789,15.548,.2557;9.8485,12.7224,.2303;8.6005,13.4406,.2896;8.5834,14.8447,.2171;9.8072,15.5732,-.1479;12.2969,12.7379,.2488;11.0673,13.4128,.2292;11.0933,14.8312,-.0902;12.3343,15.5669,.0606;14.7322,12.7792,.1589;13.5299,13.4678,.2649;13.524,14.9043,.2388;14.7718,15.6362,.3084;17.2582,12.7855,-.0779;15.9681,13.5335,-.025;15.9976,14.9476,.327;17.2203,15.6286,.3958;19.6858,12.7917,.2579;18.4805,13.512,.2375;18.4647,14.9084,.3277;19.6934,15.6189,.2758;.0004,17.1087,-.0895;-1.2313,17.7765,.3134;-1.2183,19.1885,.3258;.0204,19.8815,.2367;2.4735,17.0318,.2492;1.2678,17.7774,.1811;1.2643,19.1613,.2684;2.5058,19.8727,.2664;4.9025,17.0054,.3342;3.7049,17.7334,.3736;3.719,19.162,.3162;4.9465,19.8799,.2032;7.3979,16.9766,-.0777;6.12,17.7291,-.0014;6.1631,19.1767,.1659;7.3834,19.8528,.0934;9.848,17.0306,.0366;8.6404,17.7326,.0868;8.6287,19.1312,.1001;9.8592,19.8339,.1372;12.3013,16.9866,-.2612;11.0587,17.7188,-.0163;11.0801,19.1215,.1007;12.3119,19.8482,.1284;14.792,17.0326,.2243;13.5849,17.7421,-.1783;13.543,19.1799,.0477;14.7541,19.8775,.0338;17.225,17.0473,.4415;15.9987,17.7495,.3197;16.0038,19.1636,.1158;17.2151,19.8424,.0569;19.6868,17.0567,.3673;18.4525,17.7634,.4311;18.4447,19.1723,.2801;19.6718,19.8943,.2212;-.131,16.5454,-1.4491;6.6742,17.301,-1.2964;13.0266,17.3458,-1.4723;1.3819,14.1599,-1.5818;10.4256,15.1169,-1.3808;16.6173,13.2457,-1.3029;1.148,9.7465,-1.3508;6.9066,8.8448,-1.5857;13.5356,9.8654,-1.4777;4.0972,8.7136,-1.5442;10.4352,8.6965,-1.4688;17.8846,6.7867,-1.2773;-1.7725,2.6318,-1.5791;5.5364,2.6318,-1.5322;13.9371,2.6196,-1.3637;1.2842,1.4738,-1.4485;8.7694,1.5271,-1.3904;16.5678,.2506,-1.6212;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="167">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.158414716540e-2" y3="-1.036108912948e-2" z3="2.448566517304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189950070529e0" y3="6.970382525374e-1" z3="-1.095454011739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153950738110e0" y3="2.143583196637e0" z3="-3.639728061657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.365222094318e-2" y3="2.893033791233e0" z3="3.826966251280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517289442691e0" y3="-8.214316033118e-4" z3="5.785070466402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270481899187e0" y3="6.824437862509e-1" z3="-2.381822716327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278311121939e0" y3="2.196745643786e0" z3="-1.728224067240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518251976076e0" y3="2.872549166041e0" z3="1.351557287194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952139523083e0" y3="1.999246404895e-2" z3="2.743803033208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711304114169e0" y3="7.242007944613e-1" z3="-2.949686783880e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689258187020e0" y3="2.147342658644e0" z3="-3.608019007697e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910766745211e0" y3="2.894176332314e0" z3="-2.386374949148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378766123985e0" y3="-1.434527104303e-2" z3="-4.570001144406e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183647780410e0" y3="6.908798807900e-1" z3="-1.261091623268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217674892178e0" y3="2.142611591344e0" z3="-3.598624390958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403562877067e0" y3="2.874852930246e0" z3="4.444833291941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881609220735e0" y3="-1.674441454746e-2" z3="1.175242946040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650242842730e0" y3="6.856314947751e-1" z3="-2.197924898409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661603811533e0" y3="2.188394538607e0" z3="-7.359169866114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865342630810e0" y3="2.854015598203e0" z3="3.849906300501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230232108810e1" y3="-1.034333517710e-2" z3="2.313760641798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106646964510e1" y3="7.010881760741e-1" z3="2.360977931657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106582191059e1" y3="2.139352232263e0" z3="3.679543672177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227554932518e1" y3="2.862939078851e0" z3="3.933548954042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471713731233e1" y3="1.706923194550e-2" z3="-4.451406074304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351538027038e1" y3="6.948435448148e-1" z3="1.105030224486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346925792686e1" y3="2.150135750726e0" z3="-6.016387135546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473947026025e1" y3="2.905113829588e0" z3="-1.524675110785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723984675333e1" y3="-2.785709068648e-2" z3="-3.641621887804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593396865264e1" y3="7.396817000639e-1" z3="-4.138954203204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599063791108e1" y3="2.170643535122e0" z3="-1.631369072092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719091111882e1" y3="2.838737516164e0" z3="-9.411967590969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969308051922e1" y3="2.699676135322e-2" z3="-1.232689491162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846540005957e1" y3="7.404923493579e-1" z3="-1.692301783692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842349519002e1" y3="2.118127094026e0" z3="-1.763872778281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965794431510e1" y3="2.881586396008e0" z3="-3.063951605099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.556672646608e-2" y3="4.243250483094e0" z3="3.256583567085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235685035885e0" y3="4.954281969754e0" z3="3.537582389406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230583374013e0" y3="6.380855493640e0" z3="5.235934048878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.724328067829e-4" y3="7.091637467860e0" z3="5.722523057318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497094154576e0" y3="4.273306182966e0" z3="3.641695101945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256154731876e0" y3="4.975298272834e0" z3="4.687443620393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244157595236e0" y3="6.373835722432e0" z3="5.508463278664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477158550093e0" y3="7.110530013059e0" z3="4.232330351612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935975970228e0" y3="4.285927197158e0" z3="1.793443864109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721602449183e0" y3="4.977022676225e0" z3="3.780804094979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731111737347e0" y3="6.400430379492e0" z3="3.492202730264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927093495493e0" y3="7.069139040150e0" z3="9.444262605323e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388554715027e0" y3="4.239395113323e0" z3="2.595021773493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151657202754e0" y3="4.961080539027e0" z3="2.381500426555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165250273657e0" y3="6.381920529105e0" z3="1.778211531676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390650222243e0" y3="7.050528826307e0" z3="9.159286307997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845674788483e0" y3="4.256153480846e0" z3="5.531673870467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613439180849e0" y3="4.955309224938e0" z3="4.471718532235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609590706620e0" y3="6.361883807777e0" z3="3.248496965376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849587898892e0" y3="7.052193067434e0" z3="2.909442128990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229714335296e1" y3="4.257768572898e0" z3="5.311975848950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107403723671e1" y3="4.970843247401e0" z3="6.285298642571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105724356088e1" y3="6.391937806694e0" z3="5.062469235228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230433620653e1" y3="7.118898872335e0" z3="4.204513913461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475312940229e1" y3="4.307421413849e0" z3="2.382705528572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354468888373e1" y3="4.985610600146e0" z3="4.591650050254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354273095603e1" y3="6.398874300071e0" z3="4.978336283398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477253473418e1" y3="7.100144341066e0" z3="3.807448259473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721879999799e1" y3="4.270873508940e0" z3="4.687213674642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598427019771e1" y3="4.989642542320e0" z3="1.872375122317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597710228150e1" y3="6.389266277574e0" z3="2.543069099794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718785004468e1" y3="7.130878100812e0" z3="-4.624772861454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967759015286e1" y3="4.272760012518e0" z3="1.288675677385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843610771435e1" y3="4.938673781004e0" z3="1.385862103385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848526629767e1" y3="6.385994150541e0" z3="-8.382137761851e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968905511400e1" y3="7.106776117712e0" z3="3.703297337915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.563570950733e-2" y3="8.491158768029e0" z3="4.160153793129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224029564040e0" y3="9.222757954590e0" z3="3.835311051364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225974951178e0" y3="1.065689256251e1" z3="2.578109442783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.034226711428e-2" y3="1.137792323565e1" z3="5.048102005538e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454859503837e0" y3="8.475176084645e0" z3="2.208601553980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201099306271e0" y3="9.165526237356e0" z3="2.422569196913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217623444010e0" y3="1.063735942110e1" z3="-2.105389039533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489085356515e0" y3="1.135798067798e1" z3="-2.458200473696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898005780086e0" y3="8.455579709412e0" z3="-3.603667017579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630477321869e0" y3="9.202288427721e0" z3="-2.454018741145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685201317437e0" y3="1.065379103468e1" z3="-3.772518129169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912598271232e0" y3="1.133815068600e1" z3="9.962490978933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415335283355e0" y3="8.471805601508e0" z3="-2.419486326178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156347323722e0" y3="9.231600682503e0" z3="-4.133206777249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150192107358e0" y3="1.064824481834e1" z3="-2.460333703754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360039502848e0" y3="1.131671313592e1" z3="1.509748096549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838083024930e0" y3="8.450866330061e0" z3="-1.402198033435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620199715865e0" y3="9.221343196316e0" z3="3.960999743620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611437173168e0" y3="1.059375053688e1" z3="1.103114556169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857380120401e0" y3="1.131194313824e1" z3="1.413870013066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232312014350e1" y3="8.454126969193e0" z3="6.324636012728e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111178242182e1" y3="9.191349843840e0" z3="-2.829747400187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108340833681e1" y3="1.064292289099e1" z3="-3.966150630305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228678800657e1" y3="1.134597473063e1" z3="2.919174466482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479582891900e1" y3="8.499289185708e0" z3="1.263543510820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355948373558e1" y3="9.125770096198e0" z3="-2.344065496146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354093480171e1" y3="1.068679543883e1" z3="-2.999168395956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477755076230e1" y3="1.138153883776e1" z3="-2.344285014259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721551566066e1" y3="8.561124723535e0" z3="2.053386891555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598788894775e1" y3="9.240650576029e0" z3="1.023589541926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599174183102e1" y3="1.066809398841e1" z3="1.672557199835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722874958221e1" y3="1.134287936161e1" z3="1.177974131683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966416532384e1" y3="8.514026105914e0" z3="3.879341473247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842904424586e1" y3="9.233149215251e0" z3="3.098334499415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843116491271e1" y3="1.065909227728e1" z3="2.943431829211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967530953958e1" y3="1.136754699065e1" z3="2.892773213417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.550139187854e-3" y3="1.275868310980e1" z3="-3.561991164332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202972926371e0" y3="1.350222094370e1" z3="1.276696178543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224883631037e0" y3="1.491073241717e1" z3="5.796853104491e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.799213731815e-2" y3="1.564716396205e1" z3="-3.187972231680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492546444023e0" y3="1.275468419524e1" z3="4.063733435402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257244328873e0" y3="1.345221490641e1" z3="-3.039621615666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278492024612e0" y3="1.493156522646e1" z3="-3.557474845748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488111292327e0" y3="1.563002092678e1" z3="8.981055368981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911110399999e0" y3="1.274982710733e1" z3="2.788864424285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689169728918e0" y3="1.346538589465e1" z3="2.053332269441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681044317671e0" y3="1.490359386371e1" z3="2.473817342745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912326055381e0" y3="1.560184955626e1" z3="3.551783791616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372020207452e0" y3="1.273753390585e1" z3="3.198761153782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147325743386e0" y3="1.345307076390e1" z3="3.651966354857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150402288496e0" y3="1.487269020185e1" z3="3.667183779155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378939454344e0" y3="1.554804729465e1" z3="2.557177895726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848461016947e0" y3="1.272243683076e1" z3="2.303223795245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600462629081e0" y3="1.344058304909e1" z3="2.896496710758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583387368237e0" y3="1.484465721591e1" z3="2.171037262088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807165915690e0" y3="1.557321830981e1" z3="-1.478799868828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229690605349e1" y3="1.273786442378e1" z3="2.488165159906e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106733792233e1" y3="1.341284197703e1" z3="2.292125551284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109325639049e1" y3="1.483120328256e1" z3="-9.020668700117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233431550925e1" y3="1.556685887476e1" z3="6.063005265256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473216446365e1" y3="1.277924451291e1" z3="1.589101936117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352988021037e1" y3="1.346781599016e1" z3="2.648615674373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352395132142e1" y3="1.490426112959e1" z3="2.387572484039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477183407484e1" y3="1.563619899424e1" z3="3.083700940951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725820188183e1" y3="1.278553288472e1" z3="-7.789017741314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596808804793e1" y3="1.353348151621e1" z3="-2.502426939108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599759099889e1" y3="1.494756430055e1" z3="3.270201656381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722034389330e1" y3="1.562857536816e1" z3="3.957788783318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968579293875e1" y3="1.279173098520e1" z3="2.578937386481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848047522162e1" y3="1.351197864778e1" z3="2.375444228250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846472061154e1" y3="1.490835980236e1" z3="3.276871603056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969344320588e1" y3="1.561886913911e1" z3="2.758271120219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.116487017148e-4" y3="1.710865136440e1" z3="-8.946484596501e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231275485360e0" y3="1.777648485451e1" z3="3.134308773870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218252022109e0" y3="1.918851650987e1" z3="3.257813529003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.036976416530e-2" y3="1.988147192325e1" z3="2.366827360406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473506459913e0" y3="1.703176095453e1" z3="2.491973513418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267813374619e0" y3="1.777738027018e1" z3="1.811197135426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264322130686e0" y3="1.916126645193e1" z3="2.683650303524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505845330750e0" y3="1.987274859056e1" z3="2.663604672163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902514202093e0" y3="1.700538700254e1" z3="3.341833543211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704914452338e0" y3="1.773344496216e1" z3="3.736369858198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719016201766e0" y3="1.916197589360e1" z3="3.161668486198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946515885066e0" y3="1.987989942198e1" z3="2.032008755846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397921768300e0" y3="1.697655561867e1" z3="-7.768264568402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120017713067e0" y3="1.772905764320e1" z3="-1.351260711767e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163137229676e0" y3="1.917667901817e1" z3="1.658557514575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383398213632e0" y3="1.985281120051e1" z3="9.335827039180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847952853815e0" y3="1.703059791935e1" z3="3.657476845308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640388793370e0" y3="1.773263808310e1" z3="8.680680246420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628708432808e0" y3="1.913121043598e1" z3="1.000579794944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859212648650e0" y3="1.983388501467e1" z3="1.372312576249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230131067795e1" y3="1.698660159738e1" z3="-2.611500094030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105870139103e1" y3="1.771878196778e1" z3="-1.627061298271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108013090107e1" y3="1.912150781899e1" z3="1.007174543259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231191804362e1" y3="1.984824505873e1" z3="1.284412329079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479198584424e1" y3="1.703262318522e1" z3="2.242894336284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358493422154e1" y3="1.774207083508e1" z3="-1.783445879772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354298772569e1" y3="1.917989316289e1" z3="4.767979687777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475412262088e1" y3="1.987753848145e1" z3="3.380972950015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722498380727e1" y3="1.704727254746e1" z3="4.414718585356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599870101825e1" y3="1.774950754903e1" z3="3.196731427354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600376249757e1" y3="1.916361147897e1" z3="1.157524637962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721507544548e1" y3="1.984237562428e1" z3="5.694529491172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968675092768e1" y3="1.705665218348e1" z3="3.672707791116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845247319410e1" y3="1.776339684721e1" z3="4.310730631403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844468500303e1" y3="1.917228122567e1" z3="2.800939117691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967178102529e1" y3="1.989425446070e1" z3="2.211633350697e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.309863766805e-1" y3="1.654537244054e1" z3="-1.449089622296e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674166704382e0" y3="1.730095018380e1" z3="-1.296369938798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302656069447e1" y3="1.734575924552e1" z3="-1.472290837826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381868272344e0" y3="1.415986405913e1" z3="-1.581840604084e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042562130309e1" y3="1.511694703676e1" z3="-1.380839283852e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661734137741e1" y3="1.324571690435e1" z3="-1.302856257099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147980386231e0" y3="9.746464386078e0" z3="-1.350770243868e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906609017006e0" y3="8.844756506418e0" z3="-1.585714934328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353558531113e1" y3="9.865403767850e0" z3="-1.477724197401e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.097209518354e0" y3="8.713559505108e0" z3="-1.544205352122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522600074e1" y3="8.696487936864e0" z3="-1.468819059758e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788462870943e1" y3="6.786686519473e0" z3="-1.277263676808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.772515347285e0" y3="2.631778989533e0" z3="-1.579071037925e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.536382261060e0" y3="2.631848434804e0" z3="-1.532177156070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393713657979e1" y3="2.619582513294e0" z3="-1.363723121110e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284172904559e0" y3="1.473750262198e0" z3="-1.448499264601e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769389511225e0" y3="1.527088938022e0" z3="-1.390376875564e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656779715714e1" y3="2.506248085914e-1" z3="-1.621153464829e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0116,-.0104,.0245;-1.19,.697,-.1095;-1.154,2.1436,-.364;.0337,2.893,.0383;2.5173,-.0008,.0579;1.2705,.6824,-.2382;1.2783,2.1967,-.1728;2.5183,2.8725,.1352;4.9521,.02,.0274;3.7113,.7242,-.0295;3.6893,2.1473,-.0361;4.9108,2.8942,-.2386;7.3788,-.0143,-.0457;6.1836,.6909,-.1261;6.2177,2.1426,-.3599;7.4036,2.8749,.0444;9.8816,-.0167,.1175;8.6502,.6856,-.2198;8.6616,2.1884,-.0736;9.8653,2.854,.385;12.3023,-.0103,.2314;11.0665,.7011,.2361;11.0658,2.1394,.368;12.2755,2.8629,.3934;14.7171,.0171,-.0445;13.5154,.6948,.1105;13.4693,2.1501,-.0602;14.7395,2.9051,-.1525;17.2398,-.0279,-.3642;15.934,.7397,-.4139;15.9906,2.1706,-.1631;17.1909,2.8387,-.0941;19.6931,.027,-.0123;18.4654,.7405,-.1692;18.4235,2.1181,-.1764;19.6579,2.8816,-.3064;.0156,4.2433,.3257;-1.2357,4.9543,.3538;-1.2306,6.3809,.5236;-.0008,7.0916,.5723;2.4971,4.2733,.3642;1.2562,4.9753,.4687;1.2442,6.3738,.5508;2.4772,7.1105,.4232;4.936,4.2859,.1793;3.7216,4.977,.3781;3.7311,6.4004,.3492;4.9271,7.0691,.0944;7.3886,4.2394,.2595;6.1517,4.9611,.2382;6.1653,6.3819,.1778;7.3907,7.0505,.0916;9.8457,4.2562,.5532;8.6134,4.9553,.4472;8.6096,6.3619,.3248;9.8496,7.0522,.2909;12.2971,4.2578,.5312;11.074,4.9708,.6285;11.0572,6.3919,.5062;12.3043,7.1189,.4205;14.7531,4.3074,.2383;13.5447,4.9856,.4592;13.5427,6.3989,.4978;14.7725,7.1001,.3807;17.2188,4.2709,.0469;15.9843,4.9896,.1872;15.9771,6.3893,.2543;17.1879,7.1309,-.0462;19.6776,4.2728,.1289;18.4361,4.9387,.1386;18.4853,6.386,-.0084;19.6891,7.1068,.3703;-.0256,8.4912,.416;-1.224,9.2228,.3835;-1.226,10.6569,.2578;-.0203,11.3779,.0505;2.4549,8.4752,.2209;1.2011,9.1655,.0242;1.2176,10.6374,-.2105;2.4891,11.358,-.0246;4.898,8.4556,-.3604;3.6305,9.2023,-.2454;3.6852,10.6538,-.0377;4.9126,11.3382,.0996;7.4153,8.4718,-.2419;6.1563,9.2316,-.4133;6.1502,10.6482,-.0246;7.36,11.3167,.151;9.8381,8.4509,-.1402;8.6202,9.2213,.0396;8.6114,10.5938,.1103;9.8574,11.3119,.1414;12.3231,8.4541,.0632;11.1118,9.1913,-.283;11.0834,10.6429,-.0397;12.2868,11.346,.0292;14.7958,8.4993,.1264;13.5595,9.1258,-.2344;13.5409,10.6868,-.2999;14.7776,11.3815,-.0234;17.2155,8.5611,.2053;15.9879,9.2407,.1024;15.9917,10.6681,.0167;17.2287,11.3429,.1178;19.6642,8.514,.3879;18.429,9.2331,.3098;18.4312,10.6591,.2943;19.6753,11.3675,.2893;-.0066,12.7587,-.0356;-1.203,13.5022,.1277;-1.2249,14.9107,.058;-.018,15.6472,-.3188;2.4925,12.7547,.0406;1.2572,13.4522,-.304;1.2785,14.9316,-.3557;2.4881,15.63,.0898;4.9111,12.7498,.2789;3.6892,13.4654,.2053;3.681,14.9036,.2474;4.9123,15.6018,.3552;7.372,12.7375,.3199;6.1473,13.4531,.3652;6.1504,14.8727,.3667;7.3789,15.548,.2557;9.8485,12.7224,.2303;8.6005,13.4406,.2896;8.5834,14.8447,.2171;9.8072,15.5732,-.1479;12.2969,12.7379,.2488;11.0673,13.4128,.2292;11.0933,14.8312,-.0902;12.3343,15.5669,.0606;14.7322,12.7792,.1589;13.5299,13.4678,.2649;13.524,14.9043,.2388;14.7718,15.6362,.3084;17.2582,12.7855,-.0779;15.9681,13.5335,-.025;15.9976,14.9476,.327;17.2203,15.6286,.3958;19.6858,12.7917,.2579;18.4805,13.512,.2375;18.4647,14.9084,.3277;19.6934,15.6189,.2758;.0004,17.1087,-.0895;-1.2313,17.7765,.3134;-1.2183,19.1885,.3258;.0204,19.8815,.2367;2.4735,17.0318,.2492;1.2678,17.7774,.1811;1.2643,19.1613,.2684;2.5058,19.8727,.2664;4.9025,17.0054,.3342;3.7049,17.7334,.3736;3.719,19.162,.3162;4.9465,19.8799,.2032;7.3979,16.9766,-.0777;6.12,17.7291,-.0014;6.1631,19.1767,.1659;7.3834,19.8528,.0934;9.848,17.0306,.0366;8.6404,17.7326,.0868;8.6287,19.1312,.1001;9.8592,19.8339,.1372;12.3013,16.9866,-.2612;11.0587,17.7188,-.0163;11.0801,19.1215,.1007;12.3119,19.8482,.1284;14.792,17.0326,.2243;13.5849,17.7421,-.1783;13.543,19.1799,.0477;14.7541,19.8775,.0338;17.225,17.0473,.4415;15.9987,17.7495,.3197;16.0038,19.1636,.1158;17.2151,19.8424,.0569;19.6868,17.0567,.3673;18.4525,17.7634,.4311;18.4447,19.1723,.2801;19.6718,19.8943,.2212;-.131,16.5454,-1.4491;6.6742,17.301,-1.2964;13.0266,17.3458,-1.4723;1.3819,14.1599,-1.5818;10.4256,15.1169,-1.3808;16.6173,13.2457,-1.3029;1.148,9.7465,-1.3508;6.9066,8.8448,-1.5857;13.5356,9.8654,-1.4777;4.0972,8.7136,-1.5442;10.4352,8.6965,-1.4688;17.8846,6.7867,-1.2773;-1.7725,2.6318,-1.5791;5.5364,2.6318,-1.5322;13.9371,2.6196,-1.3637;1.2842,1.4738,-1.4485;8.7694,1.5271,-1.3904;16.5678,.2506,-1.6212;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6244127</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6535335</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294973</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6429559</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6177507</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0326659</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6223827</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6308887</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279267</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6216189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6196823</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6211230</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6195142</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293630</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6210803</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6198704</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292292</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6210550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6203105</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292744</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.620384</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.647695225151e-3 -1.293865850361e-2 -7.488680943675e-3 -1.761761909470e-2 3.355581104469e-4 -5.762486713711e-3 -3.894688867892e-3 1.128242732421e-2 1.757240051095e-3 3.663074057800e-3 -8.200961914998e-4 -3.245095624998e-3 1.768243621713e-3 -2.081623171657e-2 4.780719177934e-3 5.546523632614e-3 2.934216126679e-3 -2.136084010179e-2 -1.581839121511e-2 -7.545060742339e-3 -1.304156499415e-2 1.302393261927e-3 -1.450868298457e-2 -9.195872324332e-3 2.733520781509e-2 -2.745515294801e-2 -1.236639806655e-2 -1.138879374767e-3 -2.404070665511e-2 5.833611342083e-3 2.344495791791e-3 5.035928317921e-3 5.333451943674e-4 -1.434836568395e-2 8.391712531659e-3 2.726213447556e-2 1.688923724512e-2 1.698943950126e-2 -6.444194832366e-3 -3.007618595585e-2 -5.054905233401e-3 -2.381067856079e-2 -2.691096818040e-2 4.833042701428e-3 -4.061585032611e-3 -4.960267827284e-3 -1.440886239002e-2 -3.665578237556e-3 -7.222092049499e-3 1.370107707044e-2 
7.156496507888e-3 1.872731493219e-2 3.016639221800e-2 1.175463835821e-2 9.256759074876e-3 -9.795098495518e-3 1.529973645190e-3 1.365873834235e-2 1.551989380967e-3 -6.571831632396e-3 2.328158510961e-2 5.840755678938e-3 -8.159253681637e-3 -2.892572399389e-2 1.210938831887e-2 1.945030205207e-3 -6.198794480265e-3 1.047961351818e-2 -4.148016665097e-3 2.752419537056e-2 1.363933115642e-2 -7.604347725644e-3 1.424490578020e-2 -1.131603093744e-2 -1.110282388566e-2 1.013749152248e-2 -1.711931569530e-2 -1.220795138964e-2 -2.471893733917e-2 2.667816533547e-3 4.096326234133e-3 1.457269196509e-2 -1.161245027016e-2 1.247006836932e-2 2.677525311557e-2 1.265538084354e-2 5.539467938689e-3 -9.305227595422e-3 -5.805433038356e-3 -2.670498834521e-2 2.498939076091e-2 2.230908653216e-3 -1.290337574587e-2 -1.450163150797e-2 -2.441457273449e-3 -6.380783004311e-4 1.027472176695e-2 1.315671836468e-2 -1.583074662185e-2 3.525528754817e-3 9.614376706651e-3 -4.739994617169e-3 4.204006500190e-3 -1.426888578997e-2 -4.007728966007e-3 
3.246717778978e-2 -2.467946965199e-3 -8.255858588284e-3 -3.472648246225e-2 -1.055616424845e-3 -1.350232271037e-2 2.177488630437e-2 1.318079148694e-2 -7.860522996239e-3 4.144167807415e-3 1.050583928732e-2 5.610507539708e-3 5.732300998845e-3 3.704716838380e-3 -7.931546627632e-3 -1.585574038144e-2 -9.938222470583e-4 4.517789624053e-5 -4.323139596399e-3 6.121323281470e-3 -2.179959187434e-2 4.430744969517e-3 1.226424348841e-2 -1.131576879274e-2 1.531122402422e-2 -8.668916220882e-3 -1.219450222745e-2 3.836645980207e-3 1.579163701029e-2 1.810476639323e-2 3.364963146363e-2 4.736889075189e-3 -1.370306697447e-2 3.401275704196e-3 9.470080694984e-3 -4.658720111803e-3 -2.339679517468e-4 5.586664032794e-3 -1.634012813464e-2 1.838769100518e-3 7.438755562089e-3 2.089286021314e-2 1.343554907262e-2 -1.028827718175e-2 1.959671942423e-2 -9.283710463265e-3 2.383520389161e-3 1.986807232762e-2 -7.002693189380e-3 -3.566222837525e-3 1.856872884418e-2 -2.013904873454e-2 -1.935262016168e-2 4.989252092101e-3 5.718772201361e-3 
1.409153769602e-2 -6.655884454303e-3 -2.183940542169e-2 -1.803887380154e-2 -5.416700558992e-3 1.487104735807e-2 1.579147746352e-2 -9.610421608020e-3 -9.034102608546e-3 -1.973087662872e-2 8.285161168137e-3 -1.675797667912e-2 1.102458213122e-2 1.099665926945e-2 -1.091501078052e-2 1.090779054254e-2 -9.548937723342e-3 2.137560908504e-2 5.922315747233e-4 4.309122411208e-3 1.252748589658e-2 6.137373194457e-3 1.723080672012e-3 -1.098837742330e-2 1.658364518563e-2 -6.390036677785e-3 -2.242121241981e-3 1.457152237393e-3 8.328687440550e-3 -1.606099556189e-2 8.797127112895e-3 -8.275612168018e-3 1.059095282619e-2 2.945261204219e-3 1.350984638598e-2 1.447793666929e-2 4.348099535563e-3 -1.050031081047e-2 4.165003687555e-3 5.985055822720e-3 -8.437213793971e-3 -1.130390729962e-2 -1.716158129869e-2 5.084377690742e-3 -1.869561322672e-3 2.217085769821e-3 -9.136692569162e-3 -1.998401626144e-2 6.415646578171e-3 1.838446359828e-2 -1.028065789272e-3 -1.407080722258e-2 -7.485512501033e-3 -9.145315150265e-3 9.379737868861e-3 
-2.437358363895e-3 -9.818149452772e-4 -2.024144802994e-2 -1.235719770527e-3 -1.272155953738e-2 1.033477926018e-2 3.439311249719e-3 6.110431452731e-4 -9.440418232606e-3 7.883950017009e-4 -2.977547386775e-4 1.216284177357e-2 -2.673796843167e-3 1.978205405951e-2 -4.089889863309e-3 -6.192236321619e-3 -2.337548910379e-3 5.584635111573e-3 -6.520451007239e-3 1.747482944569e-2 -9.187545981139e-3 -1.096959903000e-3 -1.940073653737e-2 2.101574304174e-2 -2.572066176640e-3 -1.845132994922e-2 1.707682321154e-2 -1.240330146203e-2 -5.760389605522e-3 -1.104011594158e-2 -2.963087799516e-3 8.994757780294e-3 1.672081218279e-2 -3.771282152509e-3 1.520278124331e-2 1.488059374696e-4 4.991122223407e-3 2.946680948395e-2 -1.062117766394e-2 -5.608046327150e-4 -1.641525019851e-2 6.287901715457e-3 8.080023717917e-3 2.974775242161e-2 -1.693892178584e-2 -2.116052034675e-3 1.262544184265e-2 1.596789351455e-2 7.765457782998e-3 -1.138919513862e-2 4.103720908243e-3 -1.183305196845e-2 2.540699445188e-3 -7.812156439876e-4 -1.641757775782e-2 
1.174777117275e-2 -8.810594030074e-3 -1.126210921131e-2 9.497251724834e-3 -8.791302158708e-3 -1.753604929644e-2 2.939357432150e-3 -1.145541808941e-2 -1.798732987981e-3 8.379148049029e-3 -1.089466426074e-2 -1.319667007383e-2 -2.994172831337e-2 1.560971218176e-2 4.092628574863e-3 6.984545581901e-3 6.250697709569e-3 1.606512334221e-2 2.876238900810e-2 -1.617706264948e-2 -6.589462242252e-3 6.145987094471e-3 -6.849997886529e-3 -1.937390562574e-2 3.981618100064e-4 2.460903289859e-2 1.209194762266e-2 -3.978506160201e-3 1.024344917669e-2 4.817696432894e-3 2.942367197527e-2 1.755713579770e-2 9.617514205348e-3 -2.950699607948e-2 -1.325855723297e-2 2.010631009217e-2 2.125188744505e-2 1.554445368248e-2 2.536824699261e-2 -2.186061258691e-2 2.056655577591e-3 8.680409755064e-3 1.040198083838e-2 -1.568423219445e-2 1.794941093484e-2 -3.194041971463e-2 2.150536058842e-2 8.534118833000e-3 7.345306823495e-3 -1.939176674190e-2 1.456801607799e-2 -2.213952242949e-2 -2.014271990115e-2 4.969276388887e-3 -6.791187983090e-3 
6.645779079889e-3 1.431070194878e-2 -3.340018764584e-3 1.269476320205e-2 9.823675084160e-3 -1.049280012035e-2 3.641933892743e-3 1.015300252544e-2 -2.080845031337e-2 -1.111016378947e-2 3.064637366293e-3 2.988850408049e-2 -3.242770787517e-2 2.111392172737e-2 -9.322122458276e-4 5.510906915338e-3 1.144563208192e-2 -6.752778460418e-3 -2.629491331621e-2 9.230648925327e-3 2.276978844060e-2 -5.970608924109e-3 -6.644932409093e-3 3.178416344052e-3 -2.221688199514e-2 -2.740028066828e-2 -2.077802777399e-2 1.601244306797e-2 -1.524737921192e-2 -8.820588680084e-3 4.636095625771e-3 -1.690326818048e-2 -9.906147935817e-3 -8.200612644117e-3 -2.433876277353e-2 -1.994457970571e-3 -2.476331515145e-2 -2.614732935896e-3 -2.392772765469e-2 2.335041566914e-2 -9.439455089477e-3 2.915467702960e-2 5.208761956887e-3 -1.617702632545e-3 4.340993217430e-4 8.726371626106e-3 -1.716690675158e-2 -1.172953660754e-2 -7.030448976674e-3 -6.871916900071e-3 3.627426158192e-4 8.479316862110e-4 -7.206121009750e-3 -2.061835244510e-3 1.549883486862e-2 
-1.330706633039e-2 -1.765461835357e-2 -2.408474283662e-3 -2.317819486096e-3 -1.539627734571e-2 5.911912584467e-3 4.632856846974e-3 -2.109491123388e-3 2.530718936372e-4 1.109755578439e-2 1.587566428643e-2 5.609655903366e-3 3.421161704079e-3 -5.044716426908e-3 -1.338104654936e-2 -1.324389708442e-2 6.613268218732e-3 -1.072410977821e-2 2.735099631658e-3 -2.217117093164e-3 -1.740649396360e-2 -2.970679890186e-2 -3.278619806566e-3 -1.113508233157e-2 -9.857161063394e-3 1.124992750889e-2 -5.881820553766e-3 -4.262658215955e-3 -5.072041593395e-3 -5.008303278911e-3 1.358012788458e-2 -8.335511278434e-3 -9.996985644078e-3 1.133347508424e-2 -3.449383572160e-3 7.154612401059e-3 -7.524150946272e-3 -4.736923887865e-3 4.405801586253e-3 -1.092887190453e-2 9.983415665294e-3 -1.524341382875e-2 8.043684139955e-3 9.650020530650e-4 7.294381240020e-3 -2.493772143372e-3 -1.699548889463e-2 7.090337614753e-3 1.665528569222e-3 6.727355521387e-3 -1.110720055511e-2 3.018694242433e-3 -5.697105656966e-3 1.502451103873e-2 1.426723724491e-2 
9.497022386504e-4 -1.363822903740e-3 -5.071775516033e-3 3.108492606866e-2 8.374193256347e-3 -2.385971883370e-3 5.399514265931e-4 -6.820955274255e-5 -9.415780587412e-3 -8.081116023921e-3 -9.333380332264e-3 1.675327078063e-2 8.654037445815e-3 7.786040746731e-3 1.291749385166e-2 -6.961820704936e-3 -1.017384891991e-2 1.406243834888e-3 -4.021341153971e-3 1.205476988885e-2 2.337563104579e-3 3.573481100786e-3 -4.733393523267e-3 -2.093351851858e-2 -2.639008061564e-2 1.458732433556e-2 1.023563326977e-2 -5.455711655706e-3 2.396043052039e-2 4.892331529642e-4 -4.224758365529e-3 2.833021182200e-2 5.300757528220e-3 5.007008853185e-3 1.608093769624e-2 1.715134182549e-2 1.612785867420e-2 2.047903275547e-2 6.810897232630e-4 -2.814776337799e-2 1.301380950604e-2 4.600503617873e-3 -3.071402812845e-2 -1.891867346902e-2 4.092028426202e-2 -4.510206278514e-3 1.735082133403e-2 -1.374571597167e-3 1.988318628582e-2 -5.354363993456e-3 -3.840654194728e-3 3.046602511348e-2 -1.267431289718e-2 2.961782937345e-2 -1.420794672803e-2 
-6.016006207255e-3 1.515104663548e-2 -1.616830856515e-2 -4.877425656960e-4 7.887641730778e-3 -3.564058724865e-3 5.681003194193e-3 2.188197409167e-2 2.904042612866e-2 -7.782439576428e-4 2.200652273653e-2 -8.170004891648e-3 -2.218794327133e-3 6.438421595353e-3 1.176745649952e-2 -5.860646922738e-3 2.262234762071e-2 7.020612919533e-3 1.748610759638e-2 9.902302248150e-3 1.291974071876e-2 1.733151867272e-2 9.764367765892e-3 5.201944046199e-3 9.472004314320e-3 2.997160895537e-3 -1.109985129937e-2 -4.782638072823e-3 -1.324083720506e-2 1.454449728940e-5 6.318857647176e-3 -1.663067633926e-2 -6.936930186883e-4 6.457553774993e-4 -2.140407209622e-3 -6.278812064829e-3 -7.419479381472e-3 -8.819053362384e-3 -2.842407564411e-3 -3.517217422694e-3 8.517153157167e-3 1.227230859520e-2 1.517207924162e-2 1.839122804209e-3 -8.015500332229e-3 4.233271536518e-3 -2.991120224007e-3 -1.227268002722e-2 -1.115761484067e-2 1.479446139241e-2 2.244109874294e-3 -1.422479895080e-2 1.647351991722e-2 1.249957860810e-3 -1.735376350970e-2 
-2.451522636783e-2 -3.969951739589e-3 4.375662723848e-3 1.417574452092e-2 -8.212196646775e-3 1.002859925481e-2 5.348322515580e-3 -6.025962092501e-3 2.818587386783e-2 -1.911984500719e-2 -5.263914380663e-3 -7.753200863278e-3 -3.965681988601e-3 -2.032467442335e-3 2.170646666702e-2 -1.009289333588e-2 -4.661723489717e-3 1.990469863806e-2 7.151290744245e-3 4.453515565913e-3 1.085452097999e-2 1.580595490384e-2 5.244811920116e-3 8.095221476927e-5 -7.759457650098e-3 1.104005326162e-3 -9.301389091303e-3 -2.182739428076e-2 9.046240303718e-3 -1.396233864730e-2 1.890972660600e-3 4.019450408142e-3 -8.579293486438e-3 2.599310362084e-3 -1.900687159451e-2 1.359329119820e-2 2.576375602093e-3 8.775340937768e-3 1.177287669548e-2 -1.419387414101e-2 -8.351188554399e-3 1.811587899753e-3 1.608600343346e-3 1.345874441130e-2 -1.286169260890e-2 5.600800124428e-3 3.350116312294e-3 7.154718373326e-3 1.779868600691e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.035702999823e-2 1.732586441696e-1 -1.898200500503e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.092028426202e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.319434118690e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.092028426202e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016383249091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952799350703e-1 5.087174220662e-1 4.652214343991e-1 7.518103416586e-1 4.554861794871e-1 5.004428810878e-1 1.877598522844e-1 4.878872065145e-1 4.897859336083e-2 3.175967665933e-2 6.390845986644e-3 3.110942605655e-2 4.553945445986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022256636527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028374450464e-1 5.036881410684e-1 4.686667869796e-1 7.632518841087e-1 4.577539653023e-1 4.728044038875e-1 1.831082105567e-1 5.077496100872e-1 4.627169694030e-2 2.654019795176e-2 5.677250331948e-3 3.507632994592e-2 4.883071432034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988796590550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905397868311e-1 5.853206446911e-1 3.936868498375e-1 5.790643023868e-1 4.015776499987e-1 5.352106004295e-1 3.056175935677e-1 5.090841954521e-1 4.946049701714e-2 6.440840575995e-2 6.222109529552e-2 5.657612051845e-2 5.602884876469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033283771755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160943655656e-1 4.986166703552e-1 4.705141002931e-1 7.520892138166e-1 4.934393496546e-1 4.932371940505e-1 1.953286102842e-1 4.548393367919e-1 4.797649981201e-2 2.833867697435e-2 1.249048004909e-2 2.573701907090e-2 4.458225503653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013234429719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951236211460e-1 5.088548053632e-1 4.543393659180e-1 7.581685642197e-1 4.584555552827e-1 5.026928445680e-1 1.878481802012e-1 4.871614172906e-1 4.765658844203e-2 3.073332732147e-2 6.336894524933e-3 2.935293827934e-2 4.651032716219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996490772864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998072267676e-1 5.815589730883e-1 4.017981460536e-1 5.936623244078e-1 3.966683084053e-1 4.889564968036e-1 2.927822593189e-1 5.562249589879e-1 5.656168980633e-2 5.625163789893e-2 6.002149996605e-2 6.249635145565e-2 4.970089990408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983779051822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973806737820e-1 5.840233689860e-1 3.976845225412e-1 5.828385357625e-1 3.880057806601e-1 5.001728623691e-1 2.873100881051e-1 5.640192794741e-1 5.329729293053e-2 4.983597802202e-2 6.481170701579e-2 6.432029030777e-2 5.007867186573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017044382901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908442038645e-1 5.102930368223e-1 4.583870710874e-1 7.589508441239e-1 4.602747440539e-1 4.962102341418e-1 1.918612050010e-1 4.863217087584e-1 4.763516819803e-2 3.151504284723e-2 7.169423340737e-3 3.069290327001e-2 4.688879739147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989117267650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799414372056e-1 5.178266977275e-1 4.561465582113e-1 7.514703691410e-1 4.333438810574e-1 4.964284072907e-1 1.807893082513e-1 5.107449465882e-1 4.712929502461e-2 3.071881355948e-2 3.748916045923e-3 3.415352581444e-2 4.667511173295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998819019755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760879393407e-1 5.202593813977e-1 4.431983578145e-1 7.524796577532e-1 4.532649267906e-1 5.038984671653e-1 1.799560638353e-1 5.018420974741e-1 4.663932216741e-2 3.506608331467e-2 3.404933316071e-3 3.425025593681e-2 4.847153344908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008767250224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951710518657e-1 5.098665289096e-1 4.289975998144e-1 7.458639975685e-1 4.731901488610e-1 5.155791821342e-1 1.900046653505e-1 4.842214527668e-1 4.645272243141e-2 3.481759096630e-2 6.799500319853e-3 2.872782620370e-2 4.907498303246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974987281228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918099827470e-1 5.839929096306e-1 4.064988626930e-1 5.710307054370e-1 3.831979590379e-1 5.395281924535e-1 2.990460918738e-1 5.214268310413e-1 4.949895171430e-2 5.728906564122e-2 6.788181585625e-2 5.292396126856e-2 5.086195183348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019961885675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974095738673e-1 5.066638139354e-1 4.610537575134e-1 7.693756342793e-1 4.523000335337e-1 5.001431587402e-1 1.793491284786e-1 4.918066294316e-1 4.837004579370e-2 3.207548187697e-2 4.079794382728e-3 3.041023738331e-2 4.692459645870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019535570521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997196218900e-1 5.056684456910e-1 4.665781750296e-1 7.586294221728e-1 4.604223547113e-1 4.746312470460e-1 1.840159818051e-1 5.078960168109e-1 4.531705686446e-2 2.704375777232e-2 5.216241016634e-3 3.568000513822e-2 4.871724457315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995969277152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926614487400e-1 5.827958222559e-1 3.946079038587e-1 5.930125614515e-1 4.078042038724e-1 5.335907972330e-1 3.040424489186e-1 4.986463855651e-1 5.051821190988e-2 6.323019887233e-2 5.980672027573e-2 5.825167882495e-2 5.700089537344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034108633229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.137516437642e-1 4.993602266585e-1 4.662090951167e-1 7.578107278768e-1 4.794989169204e-1 4.972703403726e-1 1.952811694260e-1 4.644136016437e-1 4.793880777040e-2 3.001063573012e-2 1.083725216928e-2 2.551198507306e-2 4.621423070715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012736601218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951419255494e-1 5.098289990233e-1 4.535098561937e-1 7.545828333733e-1 4.670091219082e-1 5.059985692354e-1 1.850479314758e-1 4.804302415653e-1 4.732104884040e-2 3.302676677211e-2 5.826815972108e-3 2.842988418643e-2 4.658260712255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992780593668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958306903803e-1 5.834379095266e-1 3.879687537281e-1 6.012808580817e-1 3.973570000455e-1 4.974756235541e-1 2.917183891795e-1 5.527722584075e-1 5.852026928849e-2 5.939392817263e-2 5.607912360877e-2 6.052645020929e-2 5.041933948570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978254971679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958304887920e-1 5.846899764833e-1 4.094073895095e-1 5.624029043069e-1 3.929500940200e-1 4.988318183972e-1 2.965391897651e-1 5.580404448458e-1 5.093666698876e-2 4.614586784967e-2 6.949063349456e-2 6.453482267376e-2 4.845467455230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012737780692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906328571048e-1 5.110250274558e-1 4.621606115892e-1 7.480707307713e-1 4.668110537867e-1 4.967210726046e-1 1.974354666973e-1 4.782601505348e-1 4.766893962210e-2 3.063623609724e-2 8.406832103864e-3 2.916587473714e-2 4.574292758714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998243478470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788002833559e-1 5.185326650090e-1 4.482746254224e-1 7.607138881725e-1 4.451844002524e-1 5.058432949310e-1 1.744033825596e-1 5.023886584899e-1 4.799417986005e-2 3.241226954347e-2 2.040670340768e-3 3.476379350321e-2 4.689136703031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999778077409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826590252821e-1 5.162971113345e-1 4.451221798256e-1 7.547842071391e-1 4.508410618944e-1 4.990138256227e-1 1.798409846142e-1 5.056209454188e-1 4.555146830788e-2 3.329563747559e-2 3.270157111001e-3 3.474818494996e-2 4.873328843287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994346951917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784948292430e-1 5.194933441416e-1 4.388785906515e-1 7.479846029882e-1 4.485041461293e-1 5.046803617918e-1 1.811202438554e-1 5.077370391433e-1 4.550580229973e-2 3.312761505650e-2 3.086494718840e-3 3.559153112166e-2 5.014235077683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016320928563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946761595343e-1 5.099042344856e-1 4.527562497719e-1 7.550401885307e-1 4.889430695166e-1 5.021148171898e-1 1.880757687628e-1 4.648400303840e-1 4.664601776079e-2 3.211573044850e-2 8.211638285743e-3 2.663980545387e-2 4.635721843791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011009446336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974601434445e-1 5.082275320831e-1 4.515776886257e-1 7.391321745101e-1 4.721816843229e-1 5.015915330177e-1 1.944713420432e-1 4.837574745924e-1 4.663790837039e-2 3.414279883558e-2 7.364301849479e-3 2.728289945035e-2 4.718196519071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024072412663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982896071853e-1 5.057429527958e-1 4.657493906809e-1 7.738990776037e-1 4.547423636600e-1 4.779053449734e-1 1.785221576268e-1 5.070453497699e-1 4.661461101027e-2 2.650888975582e-2 4.986643876214e-3 3.496333813536e-2 4.910268558944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985479633694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932248801994e-1 5.878569358813e-1 3.850201160156e-1 5.607129258642e-1 4.247731314644e-1 5.444782663240e-1 2.996294598551e-1 5.076851640009e-1 4.700540565676e-2 6.408983027232e-2 6.844724492699e-2 4.979905007802e-2 5.275722315488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974581866653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879613083413e-1 5.895309721375e-1 4.003831512345e-1 5.945214344765e-1 3.652167639105e-1 5.422876232485e-1 2.849719035323e-1 5.297176230366e-1 5.252826446595e-2 5.406814322689e-2 5.416466994225e-2 6.619309815210e-2 5.303691094791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983166003302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990133230046e-1 5.801826775392e-1 4.051095120943e-1 5.836360818629e-1 3.992541943276e-1 5.335812468643e-1 2.966395866549e-1 5.079027684824e-1 5.005899494631e-2 5.713747831288e-2 6.462893742408e-2 5.449933323945e-2 5.152186854902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991328658586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948400475104e-1 5.813518257108e-1 3.971906220072e-1 5.882665087596e-1 4.063842434886e-1 5.327242861443e-1 3.010101064692e-1 5.049281869391e-1 5.030165836112e-2 6.447946286712e-2 6.051007427235e-2 5.449895486855e-2 5.484268118771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033048920824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.161729186076e-1 4.969417237153e-1 4.639466770705e-1 7.803860998269e-1 4.635365461392e-1 4.766514137544e-1 1.736740237637e-1 5.017304908466e-1 4.703864345793e-2 2.679047830216e-2 5.885039823084e-3 3.195402031700e-2 4.834084519948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000083570453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767273587228e-1 5.173104592202e-1 4.475486596235e-1 7.545222302677e-1 4.461933854444e-1 4.973246502484e-1 1.825584664765e-1 5.089765287618e-1 4.635044340668e-2 3.396905764944e-2 2.545707514352e-3 3.782069085451e-2 4.823593226319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994556222631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796103595554e-1 5.172692494873e-1 4.572284372609e-1 7.474701259966e-1 4.372215686513e-1 4.942683894710e-1 1.849200051112e-1 5.104310377391e-1 4.693759834787e-2 3.215480624251e-2 4.242186886860e-3 3.590612904680e-2 4.689632883442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012013572912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935710860408e-1 5.096552693904e-1 4.408231390265e-1 7.565655149687e-1 4.707113236740e-1 5.152695302882e-1 1.843416053133e-1 4.777028790289e-1 4.957665539913e-2 3.495730390031e-2 5.332166162564e-3 2.769904947151e-2 4.580805024742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009964780824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975212245348e-1 5.080018705635e-1 4.426820958874e-1 7.597678536785e-1 4.624459372552e-1 5.146428155543e-1 1.796155026582e-1 4.829348644530e-1 4.986558256374e-2 3.361027213259e-2 4.701098947384e-3 2.867173958458e-2 4.550392301098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973352499311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909001113607e-1 5.862853180330e-1 4.029394028680e-1 5.759798290571e-1 3.826971424832e-1 5.375577409646e-1 2.954639896862e-1 5.241361101816e-1 5.072773092811e-2 5.655252325247e-2 6.403725325550e-2 5.515303763811e-2 5.092230960283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995500653192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814725059860e-1 5.156613412963e-1 4.622196472245e-1 7.504385172619e-1 4.469859809245e-1 4.918782193718e-1 1.877765520372e-1 4.940934801087e-1 4.805861084172e-2 3.410453805628e-2 5.011144720107e-3 3.256003672455e-2 4.524007863893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997178317510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838098246267e-1 5.147974460040e-1 4.503911732046e-1 7.593233414416e-1 4.549543636183e-1 4.925194084892e-1 1.806624633080e-1 4.980956144763e-1 4.630427744381e-2 3.162633212088e-2 4.468099730048e-3 3.349983856704e-2 4.672613447932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000231140690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802790987285e-1 5.176319521650e-1 4.491331230067e-1 7.598030936573e-1 4.588817601179e-1 4.978057513744e-1 1.762694803251e-1 4.957498944054e-1 4.628816940211e-2 3.417352862146e-2 2.801342468186e-3 3.361535399086e-2 4.779859242731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996328538242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832999646489e-1 5.164717899268e-1 4.558564815583e-1 7.635220974910e-1 4.443011462007e-1 4.957365195605e-1 1.722719036751e-1 5.010459254238e-1 4.757501337087e-2 3.493836989020e-2 1.972477029955e-3 3.277468527688e-2 4.656216418932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000493320322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827034672931e-1 5.148132173692e-1 4.527577070909e-1 7.651117379395e-1 4.471253154911e-1 4.922872114827e-1 1.765673950578e-1 5.043119713793e-1 4.592482146858e-2 3.422526386643e-2 3.357113392207e-3 3.357221840436e-2 4.773588008712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998372927056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875619180455e-1 5.136545739855e-1 4.522294856465e-1 7.657521732050e-1 4.539938146576e-1 5.028299038016e-1 1.677742074507e-1 4.911662004036e-1 4.843238007462e-2 3.509415207168e-2 2.772172684826e-3 3.212753542630e-2 4.498440960241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000938183045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876847281883e-1 5.131529772557e-1 4.488988101060e-1 7.712802246332e-1 4.559539056912e-1 5.040069214458e-1 1.677265794775e-1 4.894318708400e-1 4.841589663011e-2 3.547163716322e-2 2.028072182786e-3 3.169291866203e-2 4.519364076872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992091086266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806736470835e-1 5.166658055614e-1 4.528545542648e-1 7.471150284256e-1 4.469845672796e-1 5.011275733578e-1 1.883770238917e-1 4.934100664911e-1 4.876279853111e-2 3.541073667959e-2 3.758496507476e-3 3.146742714973e-2 4.548336104250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013169626925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931103888947e-1 5.094685936004e-1 4.815331504071e-1 7.413219687454e-1 4.409232818137e-1 4.632739336042e-1 1.997894618313e-1 5.218036491957e-1 4.543977820638e-2 2.474196320458e-2 8.228151454718e-3 3.557785163884e-2 4.795745432795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999784543899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785642270308e-1 5.178511578914e-1 4.463545428611e-1 7.599443212805e-1 4.470563454190e-1 5.020023256508e-1 1.765351485241e-1 5.050682662195e-1 4.720250280317e-2 3.343942405902e-2 2.508016170829e-3 3.576536290690e-2 4.749290308146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993251740700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808620487967e-1 5.183259211758e-1 4.487262008899e-1 7.459448933006e-1 4.489593540748e-1 4.986452485683e-1 1.838937861212e-1 5.037915048304e-1 4.696385807719e-2 3.285913970539e-2 4.361219000631e-3 3.269252828398e-2 4.722603787481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014826171974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990478481232e-1 5.055423410975e-1 4.944488660087e-1 7.364448367560e-1 4.482930812510e-1 4.519925227287e-1 2.034327517592e-1 5.142588368294e-1 4.494919549417e-2 2.456834285034e-2 9.805391116558e-3 3.486082450423e-2 4.718133345482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039009226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765730460226e-1 5.187184523814e-1 4.486301551655e-1 7.426415569147e-1 4.420788459653e-1 5.056196127865e-1 1.915606312138e-1 5.021959840191e-1 4.849866503297e-2 3.548688260566e-2 4.497039974855e-3 3.266290614059e-2 4.587523100308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991570143927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759463265572e-1 5.215237044114e-1 4.402793958899e-1 7.494281513700e-1 4.415917053415e-1 5.067037684131e-1 1.784106406232e-1 5.124819991988e-1 4.774913340343e-2 3.284462258519e-2 2.605611529849e-3 3.389233873067e-2 4.811274587259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998197383490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748349827376e-1 5.205812457374e-1 4.492840690821e-1 7.508667783810e-1 4.371929475063e-1 5.016999878883e-1 1.795932561118e-1 5.148650974441e-1 4.732356849654e-2 3.254662372741e-2 2.537358675084e-3 3.871345106138e-2 4.815801664136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024811903407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066386633165e-1 5.001371649534e-1 4.817492595440e-1 7.690468967896e-1 4.526977756415e-1 4.625666688289e-1 1.825650066756e-1 5.073543225839e-1 4.562724528236e-2 2.591764418664e-2 7.648886271172e-3 3.534294864550e-2 4.751942068767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996594263234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795790497027e-1 5.178502326152e-1 4.493480435854e-1 7.584568172208e-1 4.467190466237e-1 4.997648949377e-1 1.789508124513e-1 5.028408519951e-1 4.678368049127e-2 3.393231700561e-2 2.623940687020e-3 3.235805001551e-2 4.738652590254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995574069584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829650865951e-1 5.163544758403e-1 4.479641446362e-1 7.585686716392e-1 4.490437884416e-1 5.021890317945e-1 1.767461140320e-1 4.994553383298e-1 4.765279761655e-2 3.358541249180e-2 3.243250179511e-3 3.134096440883e-2 4.646499357885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003154811749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840304080865e-1 5.150652624682e-1 4.547982800990e-1 7.518742611285e-1 4.467614650965e-1 4.992959207639e-1 1.794931483497e-1 5.035073533905e-1 4.818390175516e-2 3.307121079063e-2 3.698069621421e-3 3.682327349698e-2 4.655225670244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021925713584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030579606925e-1 5.035792070925e-1 4.917692323337e-1 7.528013514887e-1 4.538896387920e-1 4.547520313033e-1 1.927525047120e-1 5.087338347605e-1 4.486352423786e-2 2.428448583539e-2 8.840564211417e-3 3.521562261507e-2 4.738575550873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995174200605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817981808947e-1 5.164294417187e-1 4.516602318007e-1 7.544474018455e-1 4.460893931571e-1 5.018349044366e-1 1.796622667264e-1 4.988613524845e-1 4.814429396221e-2 3.470776082861e-2 3.341128442737e-3 3.203336049751e-2 4.616448380985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995244423495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834670313645e-1 5.166488715674e-1 4.497962597040e-1 7.637688686667e-1 4.523992108050e-1 4.978149373332e-1 1.698805079838e-1 5.000477080395e-1 4.670516737922e-2 3.275496463338e-2 2.105181596799e-3 3.240134005396e-2 4.745437436784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993267454514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794126254936e-1 5.184795228866e-1 4.513017852896e-1 7.530138079113e-1 4.496826604855e-1 4.949271332735e-1 1.806930658462e-1 5.019731267335e-1 4.731900274426e-2 3.222126289774e-2 3.930043720759e-3 3.371278904839e-2 4.660062818354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995828228923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805510335070e-1 5.165858267361e-1 4.663437149248e-1 7.461426742768e-1 4.468631262980e-1 4.858133792944e-1 1.914068067073e-1 4.959627138849e-1 4.774802498608e-2 3.380877727377e-2 6.154697867876e-3 3.327792242705e-2 4.516953073895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011774213335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932453464834e-1 5.092365419560e-1 4.790277873346e-1 7.517134946708e-1 4.501072118854e-1 4.629270829245e-1 1.919205284291e-1 5.129675289517e-1 4.500493219213e-2 2.570348020123e-2 7.873837795980e-3 3.413585415835e-2 4.791058635157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996095308307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809812139486e-1 5.171732460349e-1 4.466244665463e-1 7.506128322550e-1 4.536610055296e-1 5.047207702844e-1 1.811801151945e-1 4.962929285411e-1 4.769647800593e-2 3.436636274408e-2 3.784496086594e-3 3.306138383382e-2 4.594000930215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997233421491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816700419551e-1 5.169632212859e-1 4.475170178599e-1 7.686271658215e-1 4.511512668341e-1 5.030169852232e-1 1.696131190524e-1 4.967077155624e-1 4.835733434925e-2 3.364406376522e-2 2.010464760737e-3 3.171762780552e-2 4.623739721589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001596113836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772692041208e-1 5.191460490204e-1 4.557953786164e-1 7.558221851062e-1 4.503291317008e-1 4.904443986583e-1 1.832443817163e-1 5.024342139691e-1 4.599945356454e-2 3.530781358192e-2 3.947957712734e-3 3.403058378590e-2 4.782536228289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003647987206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847875473439e-1 5.145612874304e-1 4.528547890522e-1 7.580481568279e-1 4.548372078634e-1 4.923713458710e-1 1.784259854700e-1 5.010531908014e-1 4.620851051864e-2 3.294096542578e-2 3.763701992810e-3 3.627800831493e-2 4.751729029375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995028316898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777587525476e-1 5.186409574912e-1 4.448575595578e-1 7.507050100890e-1 4.397066928675e-1 5.074442113187e-1 1.815553459096e-1 5.069324031941e-1 4.823852637800e-2 3.416463811102e-2 2.977457597843e-3 3.538719953625e-2 4.665956229973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017308684278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972335673610e-1 5.076096112236e-1 4.397578680742e-1 7.613815351805e-1 4.721913381349e-1 5.123805993951e-1 1.848930103028e-1 4.796394233309e-1 4.826820975126e-2 3.428734993507e-2 5.472718052605e-3 2.696599995983e-2 4.722745357615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985483116207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893796171985e-1 5.871792922915e-1 3.868502731276e-1 5.845182302530e-1 3.896658486633e-1 5.496518919851e-1 2.946460294237e-1 5.201069853208e-1 5.186004037754e-2 5.997905127116e-2 6.100049670459e-2 5.687331265881e-2 5.377204693152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018420670526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938513506763e-1 5.088457459622e-1 4.870101186572e-1 7.449735392839e-1 4.501088023250e-1 4.596082428032e-1 1.982574773506e-1 5.113561820240e-1 4.514046835907e-2 2.444043835544e-2 8.688167305183e-3 3.855859633445e-2 4.758154108913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013288679096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905929170030e-1 5.130130963643e-1 4.696294635518e-1 7.655828417611e-1 4.342912562546e-1 4.761589372330e-1 1.721715317306e-1 5.264145908835e-1 4.696191487883e-2 2.609856414195e-2 4.028014337462e-3 3.872839025277e-2 4.961716070284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978160724223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938097425608e-1 5.864574691850e-1 3.795601158096e-1 5.795085230165e-1 3.956422658422e-1 5.498705559444e-1 2.923183056792e-1 5.210215759971e-1 5.020300041701e-2 6.084124664103e-2 6.399840023201e-2 5.167078796804e-2 5.325873493022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016086398891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959917406639e-1 5.074584301055e-1 4.452377098104e-1 7.565943485357e-1 4.794876880195e-1 5.066970573654e-1 1.911397156241e-1 4.730649562776e-1 4.670824440991e-2 3.391754940510e-2 6.987128254335e-3 2.595698779824e-2 4.684484262123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012093997293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928123404487e-1 5.090179170749e-1 4.623740114830e-1 7.601484373280e-1 4.592327561438e-1 4.960162412132e-1 1.874191820154e-1 4.838449340002e-1 4.831155122237e-2 3.083798277308e-2 7.660301974792e-3 2.878418879327e-2 4.563415282242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995189552406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783408622433e-1 5.189520710924e-1 4.408277374043e-1 7.522097659899e-1 4.536360662654e-1 5.029392127670e-1 1.776814221567e-1 5.054852143465e-1 4.593982531727e-2 3.307641525321e-2 2.923333457004e-3 3.408619548965e-2 4.909143062304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995821993928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797141833364e-1 5.175923772078e-1 4.409843042599e-1 7.539213844032e-1 4.600039491511e-1 5.024119186317e-1 1.791948347214e-1 4.986665636817e-1 4.555253195942e-2 3.328723221662e-2 3.871666390092e-3 3.239641202731e-2 4.822463594097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015008274156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997683206139e-1 5.074250303855e-1 4.615746222005e-1 7.514920283427e-1 4.605161620817e-1 5.085966855391e-1 1.843778513458e-1 4.786101523909e-1 4.971763104641e-2 3.522503955763e-2 5.525198570097e-3 2.729094201227e-2 4.488861006982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038581128011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.120675324422e-1 5.034268443061e-1 4.791355466305e-1 7.596840959695e-1 4.987389488828e-1 4.886975944411e-1 1.868371426238e-1 4.496436043885e-1 4.827527973307e-2 2.887701304875e-2 1.308759650381e-2 2.450373531293e-2 4.560619372777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974840043987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970035609317e-1 5.873180448983e-1 4.185826105904e-1 5.495908447294e-1 3.964172418125e-1 5.059629979870e-1 2.887664932351e-1 5.552661049141e-1 4.979923087914e-2 4.276184670313e-2 7.153852773009e-2 6.409622613794e-2 4.773631343833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996912471706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974872890955e-1 5.829677156022e-1 3.758939311343e-1 6.080557317547e-1 4.069128614109e-1 5.115335688790e-1 2.881958390511e-1 5.406365617463e-1 6.106805547687e-2 6.627771739806e-2 5.022508427254e-2 5.767104129864e-2 4.998707458571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023989350976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017966572153e-1 5.056549107119e-1 4.602795016532e-1 7.601582839036e-1 4.552901724714e-1 5.063672004155e-1 1.779457666595e-1 4.915641431111e-1 4.956313120259e-2 3.459560266193e-2 3.317675683511e-3 3.003878436556e-2 4.741752092117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991046294215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006964327791e-1 5.799584057185e-1 4.078173440499e-1 5.956165637187e-1 3.773694884748e-1 5.327383222517e-1 2.962292725140e-1 5.217236027752e-1 5.275802710189e-2 5.477613011709e-2 5.745994837868e-2 6.013415192126e-2 5.376860441472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980333852090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903594553735e-1 5.872265452310e-1 3.831417190970e-1 5.544888773755e-1 4.240093318751e-1 5.426245094308e-1 3.063661727754e-1 5.071087116879e-1 4.657812297402e-2 6.490212805783e-2 6.879601489305e-2 5.094177781230e-2 5.379048550626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020139520129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007519826146e-1 5.051308862892e-1 4.624875854777e-1 7.685386589279e-1 4.532138124320e-1 4.796118348477e-1 1.780959390220e-1 5.096865588662e-1 4.637589818251e-2 2.702942465603e-2 4.958710082136e-3 3.520664095510e-2 4.905158777573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994700806084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793488777024e-1 5.170830514387e-1 4.572952544316e-1 7.528327169547e-1 4.419793048596e-1 4.943579129231e-1 1.810921815253e-1 5.059596218739e-1 4.751825100412e-2 3.058655436497e-2 3.726006468295e-3 3.645246166063e-2 4.646861087627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977721313708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888821142136e-1 5.896200129128e-1 3.893408766079e-1 5.552148388376e-1 4.193677320490e-1 5.463123633137e-1 2.947552844432e-1 5.160768803756e-1 4.688087476983e-2 6.021124613957e-2 6.917549420964e-2 4.939877073128e-2 5.248482510384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999028227670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026208312950e-1 5.786420067085e-1 3.990625092031e-1 6.025367608467e-1 3.961117726763e-1 5.325968601696e-1 2.926286411929e-1 5.125180950656e-1 5.207675574996e-2 5.879474015503e-2 5.605245527620e-2 5.938731202181e-2 5.599948730915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018917625946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024426211241e-1 5.034312129554e-1 4.911133904869e-1 7.562591152120e-1 4.505753974150e-1 4.520925755481e-1 1.893949204296e-1 5.131469714481e-1 4.527663676348e-2 2.491804588733e-2 7.338667594747e-3 3.526082803224e-2 4.766724304861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995281309912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853600114325e-1 5.153960958787e-1 4.528280016982e-1 7.525794339771e-1 4.489797610216e-1 4.944224160431e-1 1.793127995454e-1 5.036954041303e-1 4.668954865830e-2 3.167142147510e-2 3.855867155758e-3 3.355525703656e-2 4.693529185975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973883462626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853288385835e-1 5.923395719323e-1 4.025544700521e-1 5.570994722304e-1 3.933945814898e-1 5.401803344178e-1 2.976176731829e-1 5.271164799480e-1 4.828798912185e-2 5.733084841069e-2 6.836515788380e-2 5.327967795066e-2 5.098836742225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027784149713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022981897567e-1 5.082144361890e-1 4.348726432905e-1 7.724379081343e-1 5.073633043149e-1 5.191098555331e-1 1.733875710670e-1 4.502563373455e-1 4.889084649278e-2 3.208447905847e-2 9.414919686484e-3 2.314979515284e-2 4.630386369191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995099352055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784410263001e-1 5.176729056536e-1 4.561851054303e-1 7.459948532433e-1 4.398330224306e-1 5.060998180630e-1 1.856813934999e-1 4.986940079366e-1 4.984804626637e-2 3.593725700801e-2 3.037542356553e-3 3.236349476807e-2 4.531087909830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990091850368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781487442081e-1 5.186648397753e-1 4.489480526108e-1 7.517423148777e-1 4.437679857610e-1 5.029924744353e-1 1.777244554562e-1 5.047552882478e-1 4.755837373117e-2 3.308718886636e-2 3.144931694400e-3 3.314636896200e-2 4.641083174151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035243723905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188919703688e-1 4.966220599735e-1 4.782645398232e-1 7.461237540687e-1 4.845393674835e-1 4.834740912230e-1 2.041776486699e-1 4.637879992256e-1 4.774602495228e-2 2.576631270572e-2 1.380376565856e-2 2.766675786455e-2 4.437943188746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984540364292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823058350116e-1 5.887498946722e-1 3.880906901216e-1 5.868010397672e-1 3.935289163030e-1 5.380827575532e-1 3.023884588341e-1 5.157026804207e-1 5.076737268593e-2 6.286785969266e-2 5.798057551950e-2 5.951425817935e-2 5.776002553078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022030014666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045258123930e-1 5.034628833133e-1 4.718748375007e-1 7.624036699714e-1 4.584425530615e-1 4.702436479386e-1 1.832379299751e-1 5.058072952064e-1 4.586970740216e-2 2.679679565657e-2 5.635856450921e-3 3.506432164624e-2 4.866470414989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016919186216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990119684457e-1 5.052888822236e-1 4.679568554801e-1 7.520982203104e-1 4.486859405337e-1 4.914179116951e-1 1.951008433439e-1 4.952659145655e-1 4.784479854004e-2 3.039364332483e-2 6.706422385169e-3 3.142996560753e-2 4.571781976029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011347057270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929116902258e-1 5.089224688202e-1 4.615985320844e-1 7.518803772880e-1 4.482903249057e-1 4.924773413724e-1 1.970271529036e-1 4.948483176038e-1 4.787947118168e-2 3.027491933453e-2 7.824003445553e-3 3.136208561610e-2 4.605037248808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992866792806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992321594612e-1 5.792076571015e-1 4.067810447931e-1 5.812297141404e-1 4.001133837732e-1 4.718847277270e-1 3.024195227206e-1 5.644958922191e-1 5.296948266343e-2 4.827888372219e-2 6.807379721942e-2 6.679121056856e-2 5.138931669631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996044141730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058391038263e-1 5.762485083992e-1 3.970448142385e-1 6.042591343279e-1 4.088483369749e-1 4.719834516427e-1 2.947267044711e-1 5.523976406009e-1 5.618792634674e-2 5.463588050507e-2 5.990381328628e-2 6.286725824161e-2 5.110156886889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008746118386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935662079599e-1 5.088392115173e-1 4.590715402737e-1 7.523158702393e-1 4.462341828916e-1 4.965218294078e-1 1.947367286647e-1 4.935289972171e-1 4.838132017457e-2 3.227146661937e-2 6.384492329263e-3 3.110974709422e-2 4.578452399730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013980223923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883900722442e-1 5.134780548966e-1 4.676812014814e-1 7.546764697613e-1 4.443482191680e-1 4.787070750320e-1 1.845305319704e-1 5.200022849464e-1 4.598573485353e-2 2.601839793583e-2 5.438948484647e-3 3.574132977109e-2 4.898190337709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998614185972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767768648447e-1 5.198228039419e-1 4.326762441939e-1 7.554829560809e-1 4.496374951328e-1 5.107364938651e-1 1.802033885536e-1 5.057250647457e-1 4.715561347563e-2 3.394961199402e-2 2.989304326176e-3 3.498940580239e-2 4.846893901469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995355454699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766539977267e-1 5.200675603867e-1 4.482972252781e-1 7.531778386719e-1 4.443592190588e-1 4.983086919151e-1 1.803917863700e-1 5.071708831398e-1 4.656072499322e-2 3.365670739536e-2 3.526935946007e-3 3.474616385058e-2 4.843771996690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017201326445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972226289200e-1 5.068334739714e-1 4.655660250769e-1 7.627028618789e-1 4.469015813634e-1 4.796940146297e-1 1.820795801099e-1 5.146782429456e-1 4.600520347707e-2 2.672296556904e-2 5.204474234170e-3 3.487193645569e-2 4.871833781289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994585937503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772555667522e-1 5.198417353840e-1 4.466260984385e-1 7.530019388539e-1 4.438434850803e-1 5.070426683648e-1 1.776266336999e-1 5.044660794387e-1 4.824055135556e-2 3.406525063804e-2 2.443445366390e-3 3.329969931526e-2 4.683278481535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993345952179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766457849260e-1 5.194036456180e-1 4.463168942254e-1 7.517254919647e-1 4.388404707762e-1 5.031110522199e-1 1.799199302823e-1 5.124590642541e-1 4.749825505680e-2 3.327107530969e-2 2.813731916068e-3 3.385146892103e-2 4.748908670919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997803176131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792128183044e-1 5.174368706897e-1 4.489107410862e-1 7.616996278589e-1 4.450349985276e-1 5.010667804190e-1 1.750080068037e-1 5.050665502788e-1 4.691189123904e-2 3.307692964754e-2 2.372312736367e-3 3.464197978612e-2 4.736366875313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997394748658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813200076735e-1 5.171073356125e-1 4.452116288421e-1 7.620938087295e-1 4.434418239078e-1 5.062022488494e-1 1.709177177360e-1 5.076270528330e-1 4.685311265391e-2 3.273192337951e-2 1.685984133326e-3 3.431534193554e-2 4.788676237199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020538180365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996348711030e-1 5.054055382519e-1 4.673598451057e-1 7.611657300950e-1 4.597409931979e-1 5.007673173611e-1 1.818389329939e-1 4.806736437529e-1 4.956156403950e-2 3.484414211039e-2 5.683351805935e-3 2.844731421222e-2 4.541493633522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993583614319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775545211665e-1 5.181310056359e-1 4.357643528275e-1 7.522057948128e-1 4.562708332209e-1 5.121054531907e-1 1.815200294457e-1 4.955550546717e-1 4.705514776735e-2 3.589570546709e-2 3.312425825115e-3 3.103552941348e-2 4.717776087405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017650744290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003205407501e-1 5.051605252225e-1 4.543920597199e-1 7.497390303025e-1 4.838372438798e-1 5.060800804233e-1 1.920426250976e-1 4.650387792300e-1 4.747453324565e-2 3.309413761421e-2 7.499900067402e-3 2.729596670427e-2 4.567532203269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996781410004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015653911418e-1 5.798747128573e-1 3.886052029788e-1 6.102935794350e-1 3.959256963927e-1 5.091362458318e-1 2.914898287218e-1 5.387329425765e-1 6.072707991093e-2 6.521257031255e-2 5.175415199137e-2 5.324879421832e-2 5.021521363535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014707037020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952721350644e-1 5.097229148181e-1 4.633475937889e-1 7.491908501122e-1 4.653943673761e-1 5.007021147847e-1 1.882246920766e-1 4.809246710213e-1 4.783369004547e-2 3.372686751682e-2 6.884627749728e-3 2.710807412812e-2 4.637443853757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984674810585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934228533968e-1 5.840142185659e-1 4.087634529423e-1 5.759219644860e-1 3.979352625081e-1 5.039056580495e-1 2.926547278370e-1 5.480771043298e-1 5.424560430564e-2 5.316845285550e-2 6.321000365577e-2 6.240558899443e-2 4.694991865867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996014846046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052440286729e-1 5.780590167190e-1 4.132777101190e-1 5.919893984382e-1 3.964079547259e-1 5.029009538942e-1 2.918252247090e-1 5.379464874300e-1 5.599818403081e-2 5.738284926838e-2 6.020341346480e-2 5.701418141881e-2 4.776544315543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017957788232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012867512071e-1 5.038941228984e-1 4.613420387318e-1 7.496548552816e-1 4.868314672742e-1 4.985584864063e-1 1.944792266141e-1 4.616391239633e-1 4.699519135602e-2 3.190851981623e-2 8.672110784557e-3 2.746000759351e-2 4.523588630528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994229147816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832987004550e-1 5.163553332559e-1 4.515675474715e-1 7.576481833399e-1 4.449565324170e-1 4.998692536585e-1 1.743482709433e-1 5.056855191588e-1 4.711466473134e-2 3.120620168177e-2 2.811296997357e-3 3.228981480444e-2 4.707782890133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993399126591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795548728490e-1 5.177507273089e-1 4.382150918382e-1 7.524188116314e-1 4.515669135659e-1 5.063168782707e-1 1.810875014773e-1 5.029396163335e-1 4.603414107602e-2 3.291731782614e-2 3.335892512105e-3 3.276079590576e-2 4.850056599641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994672199330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814835852554e-1 5.177067778052e-1 4.421909661978e-1 7.525278848551e-1 4.550107687036e-1 5.030550665313e-1 1.778653979255e-1 5.011481034418e-1 4.575516887368e-2 3.321225228342e-2 3.357043078639e-3 3.264311064502e-2 4.871607373389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994598180216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796537342412e-1 5.178667954419e-1 4.494138821320e-1 7.554838964451e-1 4.444314894013e-1 5.056438888178e-1 1.767300439838e-1 5.011398361178e-1 4.813308384985e-2 3.367912452019e-2 2.693489000007e-3 3.321722483027e-2 4.651169143436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994336312305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836218817157e-1 5.159991491312e-1 4.504240613961e-1 7.605636379406e-1 4.456392567998e-1 4.973719258588e-1 1.727754051717e-1 5.067196300571e-1 4.653911520376e-2 3.200058335857e-2 2.383929209708e-3 3.264567202843e-2 4.765206443332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995478147741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818942053813e-1 5.169073136975e-1 4.456147484551e-1 7.605365889121e-1 4.491094132531e-1 5.060392206627e-1 1.720334761938e-1 5.024566877251e-1 4.749798655483e-2 3.229173319769e-2 1.829450169366e-3 3.211401197461e-2 4.715331156390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994718292090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808301804589e-1 5.168643498365e-1 4.489255268519e-1 7.575892291159e-1 4.469365338379e-1 5.025142491176e-1 1.766074312452e-1 5.011756627250e-1 4.772411299032e-2 3.292842157510e-2 2.426056520431e-3 3.359278792159e-2 4.660374989371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018784959881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990117819562e-1 5.073256177108e-1 4.794924324868e-1 7.579238939541e-1 4.508273204652e-1 4.659118227803e-1 1.831701193531e-1 5.132864484825e-1 4.538248555278e-2 2.533063588232e-2 5.587215829078e-3 3.655607089789e-2 4.897911452946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997214611503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782773033000e-1 5.185235657097e-1 4.450922108865e-1 7.543213668478e-1 4.478814067991e-1 5.064529563752e-1 1.789459663215e-1 5.030314802734e-1 4.817819954458e-2 3.354283850101e-2 2.702681812274e-3 3.372205344326e-2 4.654258168885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995367924075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815429282268e-1 5.167456736550e-1 4.496977179172e-1 7.587765027791e-1 4.429480266429e-1 5.026465745415e-1 1.753896493280e-1 5.037717160441e-1 4.804361884262e-2 3.374472375393e-2 2.426051105382e-3 3.307385674793e-2 4.656088449066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019671093497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989958819309e-1 5.070114776219e-1 4.512946676808e-1 7.596702513863e-1 4.817985835477e-1 5.016339595390e-1 1.834373063495e-1 4.743601376149e-1 4.736287576799e-2 3.360015660665e-2 5.832697704349e-3 2.774591916856e-2 4.692717857885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993447894662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983276113077e-1 5.834276502145e-1 3.913489455509e-1 5.879539720333e-1 4.083704020114e-1 5.381450057707e-1 2.911166846904e-1 5.116035785546e-1 4.934746548171e-2 6.269484216379e-2 5.984707075793e-2 5.632253514521e-2 5.494213098008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996456078360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759791319697e-1 5.194313013409e-1 4.498402432921e-1 7.567465368421e-1 4.432283569572e-1 4.988991746612e-1 1.806777816824e-1 5.055200573545e-1 4.752342969766e-2 3.377683947708e-2 2.601614512612e-3 3.516504983903e-2 4.706656073337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008171281141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882696402428e-1 5.141432382247e-1 4.697479144298e-1 7.563027038495e-1 4.419145508049e-1 4.717166077958e-1 1.821906308816e-1 5.222444358537e-1 4.590558562814e-2 2.548733829042e-2 5.588857159361e-3 3.543267224937e-2 4.922710573048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974897553767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936226917566e-1 5.878289127096e-1 3.947539746310e-1 5.803925948190e-1 3.850997394051e-1 5.466743886720e-1 2.816844659961e-1 5.265153286602e-1 5.049015104418e-2 5.657334345973e-2 6.219874805057e-2 5.750674835451e-2 5.155646620866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036538508747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160557909914e-1 4.975429872825e-1 4.749876250459e-1 7.706941787981e-1 4.716361330708e-1 4.698094155052e-1 1.811097799846e-1 4.946892647264e-1 4.625348456520e-2 2.682092048607e-2 9.140946109440e-3 2.940712395101e-2 4.839085823092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020899607719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960621190964e-1 5.086058801543e-1 4.482306295725e-1 7.689352994615e-1 4.688267507623e-1 4.999435442049e-1 1.751926932240e-1 4.896360882562e-1 4.722058721456e-2 3.613651121389e-2 5.014141298031e-3 2.918460193441e-2 4.791076132622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006451067549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827003149464e-1 5.140916512672e-1 4.443952585101e-1 7.744595725957e-1 4.543576545344e-1 4.995251131656e-1 1.719268954332e-1 4.990915790870e-1 4.666018555854e-2 3.433910109099e-2 1.660651491311e-3 3.557574435167e-2 4.766734551732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999930142137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793394082586e-1 5.167191234893e-1 4.478555863279e-1 7.528218391330e-1 4.545917061913e-1 4.980837714197e-1 1.829536468553e-1 4.995905309375e-1 4.664368098323e-2 3.510880463531e-2 2.997242968657e-3 3.573026619996e-2 4.749453473744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992610916013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778448682383e-1 5.196136277681e-1 4.463363890135e-1 7.513685297705e-1 4.437610639316e-1 5.082574893043e-1 1.791382088944e-1 5.005471829038e-1 4.916633273402e-2 3.375755956009e-2 2.514527985804e-3 3.417455869071e-2 4.613057721811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985318900324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901430094063e-1 5.863143483523e-1 3.844868297280e-1 5.916068967018e-1 3.930260637959e-1 5.467964516937e-1 2.896421734751e-1 5.205306025326e-1 5.038904342309e-2 6.204439744877e-2 5.918607424533e-2 5.600838330454e-2 5.514462621679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981066324065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956629477287e-1 5.851739697087e-1 3.953091501293e-1 5.797841826081e-1 3.929336056486e-1 5.434082772982e-1 2.893709659516e-1 5.197575309396e-1 5.041286438115e-2 5.801586994265e-2 6.408047215703e-2 5.572859555314e-2 5.142789201805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014485478996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933131994286e-1 5.108429521028e-1 4.771013010227e-1 7.598212565439e-1 4.471158640534e-1 4.651468342057e-1 1.828252944372e-1 5.174739477836e-1 4.588643330500e-2 2.508088181717e-2 5.941886826115e-3 3.526067692143e-2 4.867495054817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996454769038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804937168309e-1 5.172363164760e-1 4.481747259030e-1 7.555694046385e-1 4.478536177470e-1 5.027755257948e-1 1.779392564113e-1 5.026438293861e-1 4.778267519652e-2 3.307541022992e-2 2.532917006797e-3 3.374239818480e-2 4.663497523219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997246709440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790315793709e-1 5.186045844420e-1 4.414549393601e-1 7.564403108108e-1 4.437920920903e-1 5.080498013079e-1 1.764703306168e-1 5.094826169513e-1 4.717013075184e-2 3.294139590720e-2 2.059585262494e-3 3.339362126090e-2 4.835572130726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011239946891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916662874908e-1 5.109159669468e-1 4.431237037403e-1 7.527620401709e-1 4.734950814621e-1 5.110224980667e-1 1.851077116530e-1 4.819899448521e-1 4.772493911547e-2 3.317649462752e-2 5.640224813642e-3 2.778085085999e-2 4.683420309187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995174475490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801249956266e-1 5.178086974572e-1 4.505418152243e-1 7.546960452238e-1 4.411685962485e-1 5.060175426968e-1 1.768639870203e-1 5.036894566418e-1 4.834852130934e-2 3.342055889655e-2 2.728394268957e-3 3.330693991572e-2 4.645892495988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994215993272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836587991747e-1 5.166978201778e-1 4.427942248597e-1 7.501715012513e-1 4.566708373729e-1 5.008708554335e-1 1.801954545223e-1 5.000012555834e-1 4.542570749551e-2 3.286448917605e-2 3.928160334829e-3 3.241612613409e-2 4.852076175569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977036915540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940269439544e-1 5.861787624853e-1 4.318124205197e-1 5.477885923261e-1 3.885978513595e-1 4.957882856695e-1 2.977990237836e-1 5.576302588708e-1 5.002326326295e-2 4.359226975605e-2 7.265220799251e-2 6.465071007182e-2 4.649632548755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018122575737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932672931421e-1 5.116824450645e-1 4.665354873680e-1 7.553965683798e-1 4.697662887806e-1 4.958494096434e-1 1.846693379164e-1 4.794575103509e-1 4.740726464448e-2 3.221785737653e-2 7.291110898889e-3 2.779551378319e-2 4.678648838787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998492668874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775667649478e-1 5.193898952547e-1 4.460053518454e-1 7.591123510500e-1 4.448251598906e-1 5.051547216804e-1 1.754450412177e-1 5.067930173718e-1 4.769729359271e-2 3.428393086193e-2 2.045823666809e-3 3.261313270823e-2 4.756018478598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001876254886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819748941402e-1 5.152844976869e-1 4.532008711171e-1 7.616652500946e-1 4.431767444565e-1 4.999824157822e-1 1.794325168070e-1 5.027697492878e-1 4.773011857086e-2 3.425001335458e-2 3.106194317699e-3 3.306912389728e-2 4.623386537370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995349247141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792323923553e-1 5.174862518104e-1 4.420982981573e-1 7.534559080525e-1 4.534388485018e-1 5.063999199910e-1 1.805228895766e-1 4.972537387152e-1 4.736597875367e-2 3.528097669970e-2 3.298973656499e-3 3.263401199675e-2 4.688105887470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019891914114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968182836998e-1 5.067717202061e-1 4.639058441859e-1 7.700823131206e-1 4.509263335794e-1 5.023866627055e-1 1.776882970526e-1 4.880860604612e-1 4.954047969771e-2 3.333603716494e-2 5.571652714894e-3 2.898218821022e-2 4.579604131526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002127813568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833662373682e-1 5.158562068120e-1 4.535175433875e-1 7.633347756269e-1 4.409609847104e-1 5.059906906508e-1 1.714877095952e-1 5.017321492990e-1 4.945289949251e-2 3.665004762174e-2 1.689577884022e-3 3.264333530523e-2 4.544565581402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997405142060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771085210072e-1 5.189655964274e-1 4.488164489060e-1 7.572697585005e-1 4.484600346252e-1 4.990616401942e-1 1.767038434936e-1 5.058344815479e-1 4.667186457839e-2 3.509331133108e-2 2.750323300637e-3 3.292727488793e-2 4.774204325986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015955653038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915795515048e-1 5.111390482845e-1 4.468154844443e-1 7.576608730687e-1 4.791247311660e-1 5.079015335702e-1 1.829706035070e-1 4.771603421395e-1 4.775770273709e-2 3.385531679502e-2 5.852604950549e-3 2.707888462938e-2 4.705897624062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998852397211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813935467131e-1 5.170601487875e-1 4.447440076338e-1 7.625994246425e-1 4.490378908299e-1 5.023790261970e-1 1.738993891518e-1 5.041123054929e-1 4.667949113581e-2 3.347258545285e-2 1.887631071576e-3 3.345082362316e-2 4.813612647946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998144396070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832608799115e-1 5.153072436722e-1 4.437291610616e-1 7.642609367326e-1 4.520590569831e-1 5.026589219153e-1 1.724534116778e-1 5.021454698294e-1 4.671328906782e-2 3.304071468543e-2 2.191434540105e-3 3.294160222597e-2 4.738227376768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998035332448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812226230858e-1 5.166984855443e-1 4.474248887542e-1 7.555977827265e-1 4.430262205375e-1 5.028712575738e-1 1.793163329843e-1 5.081851097732e-1 4.744229117813e-2 3.171279509327e-2 2.865395124699e-3 3.449183541504e-2 4.718031465770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988085961041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937540334940e-1 5.853465954524e-1 3.976990282475e-1 5.944437917716e-1 3.825465740542e-1 5.403471844723e-1 2.881509530553e-1 5.230624679125e-1 5.153789114156e-2 5.880394111136e-2 5.784961293483e-2 6.049337314245e-2 5.405051425076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975135371959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946574806039e-1 5.862185308321e-1 3.783737661693e-1 5.799305474131e-1 4.020084045732e-1 5.517804537201e-1 2.837726327516e-1 5.216366607537e-1 4.834629508016e-2 6.110573721123e-2 6.394357832564e-2 5.061848653236e-2 5.274279799230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015063563419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921885058034e-1 5.101033849338e-1 4.620791230257e-1 7.687286649767e-1 4.491955591901e-1 4.800786262483e-1 1.758450814298e-1 5.160772899395e-1 4.643962151797e-2 2.646586219510e-2 4.146365581513e-3 3.430177011243e-2 4.941370846473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996044569428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760094479120e-1 5.192304859666e-1 4.514053073168e-1 7.516711921048e-1 4.426089334021e-1 4.992891021648e-1 1.810071744104e-1 5.081466038766e-1 4.738672734484e-2 3.488211563021e-2 2.862551311297e-3 3.459335871910e-2 4.695156926793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021904279518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998461874013e-1 5.063000600207e-1 4.615305978095e-1 7.660544918621e-1 4.568096731710e-1 4.802332664571e-1 1.763902526690e-1 5.111168691145e-1 4.625876299776e-2 2.676214681705e-2 3.789053512858e-3 3.688641558964e-2 4.992650209514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016104372360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969715759523e-1 5.083372723568e-1 4.425648155087e-1 7.669268701554e-1 4.684875974704e-1 5.108225684862e-1 1.750959651568e-1 4.847631708560e-1 4.884687964836e-2 3.347902897407e-2 3.473036245387e-3 2.935889026125e-2 4.697670128843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997975494339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788605469410e-1 5.176897579846e-1 4.497413146821e-1 7.614188722946e-1 4.398230347292e-1 5.051808150100e-1 1.763242779640e-1 5.048616518966e-1 4.849267823239e-2 3.433506938154e-2 2.167771146258e-3 3.291341531803e-2 4.616628875861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998003219640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788017959780e-1 5.179170247245e-1 4.404487174368e-1 7.627450700782e-1 4.478702977432e-1 5.056289210703e-1 1.724680736897e-1 5.081647786529e-1 4.684479028690e-2 3.463631348489e-2 1.696882152672e-3 3.268187212383e-2 4.809868221790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985215555934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862166007747e-1 5.867227299281e-1 4.021765165449e-1 5.876564314227e-1 3.838470459726e-1 5.350767990653e-1 2.978921235479e-1 5.207881675321e-1 5.175945162507e-2 5.952167387245e-2 5.921133075830e-2 6.022744183399e-2 5.411924305623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013998330164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968910831542e-1 5.076396285614e-1 4.510020372064e-1 7.549104751495e-1 4.667994060494e-1 5.028931606540e-1 1.839102153359e-1 4.872635494061e-1 4.749024612118e-2 3.301024553734e-2 5.171857941234e-3 2.947985648096e-2 4.753656856606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992555362524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770648880187e-1 5.196651462271e-1 4.418604617630e-1 7.537514888621e-1 4.443374860274e-1 5.086312532384e-1 1.782589470801e-1 5.056764810328e-1 4.803613952088e-2 3.326347138202e-2 2.554390562276e-3 3.267397251758e-2 4.678123629113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992949841034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766967010298e-1 5.186868717651e-1 4.510762830191e-1 7.530983679967e-1 4.360775330368e-1 5.011190926712e-1 1.807900632836e-1 5.121525638958e-1 4.780649428516e-2 3.231172238257e-2 2.810241344072e-3 3.351499004770e-2 4.680891627612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017156237702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973234931953e-1 5.076232176105e-1 4.464283685600e-1 7.518067020363e-1 4.808153999512e-1 5.070230521590e-1 1.894054000447e-1 4.753613114870e-1 4.715031471668e-2 3.370938113345e-2 7.133592795737e-3 2.650265539208e-2 4.687334862015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977323488844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886065291153e-1 5.870069643787e-1 3.828826940086e-1 5.682128135463e-1 4.100302642813e-1 5.481558106271e-1 2.980731025671e-1 5.147095837845e-1 4.833532484227e-2 6.158496888926e-2 6.665302686163e-2 5.134517345390e-2 5.172723248805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015240597593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932997041780e-1 5.101367910409e-1 4.639984554210e-1 7.605982876472e-1 4.456589851964e-1 4.812547996807e-1 1.789648994840e-1 5.191850348790e-1 4.658588263148e-2 2.633978670636e-2 4.762038796123e-3 3.559393767190e-2 4.886199425957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997263973901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797364475231e-1 5.182679123213e-1 4.430235914400e-1 7.563010942929e-1 4.422508378012e-1 5.068372627217e-1 1.790769098964e-1 5.053544774381e-1 4.818576987302e-2 3.324886533637e-2 2.840927706085e-3 3.500026968279e-2 4.713960786835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994235253077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791114401164e-1 5.183465952785e-1 4.453474776705e-1 7.600574607999e-1 4.486107781893e-1 5.059483797045e-1 1.726753227150e-1 5.028796774283e-1 4.742605980174e-2 3.228523756451e-2 1.979962455251e-3 3.246068641143e-2 4.710617494111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999769875630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822109315838e-1 5.163778540865e-1 4.513305931950e-1 7.565574115264e-1 4.482312252095e-1 4.980500481540e-1 1.798243669933e-1 5.037774196138e-1 4.659626529724e-2 3.233975417807e-2 3.318377327763e-3 3.346769880905e-2 4.768792965587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999250842635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829208480924e-1 5.155376737872e-1 4.548245274055e-1 7.542767357981e-1 4.439179684491e-1 4.945559093465e-1 1.807884646235e-1 5.070252800647e-1 4.717842961212e-2 3.214163683669e-2 3.933850989859e-3 3.510022409744e-2 4.704929353162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018002268812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989307940440e-1 5.061156375588e-1 4.886281130217e-1 7.452134562520e-1 4.499033430009e-1 4.557868444338e-1 1.953724329654e-1 5.167010921270e-1 4.485828442591e-2 2.440926493191e-2 8.141138778459e-3 3.614071855134e-2 4.780114872125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992269585544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802707144798e-1 5.179459599001e-1 4.409308631776e-1 7.506286624186e-1 4.488083920478e-1 5.032280636019e-1 1.790265491715e-1 5.065804637680e-1 4.594730619062e-2 3.264125939055e-2 2.831195909069e-3 3.436842991255e-2 4.906172557615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995624353406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813958341925e-1 5.172515548100e-1 4.500299242628e-1 7.610071538713e-1 4.441685492131e-1 5.024533293223e-1 1.720635575643e-1 5.056207770309e-1 4.762078274020e-2 3.191081786579e-2 2.199883883560e-3 3.295928813358e-2 4.694290051531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997627165912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832612663300e-1 5.151563084991e-1 4.546421775685e-1 7.563034068749e-1 4.484282610027e-1 4.966442271422e-1 1.795509369874e-1 5.003984602184e-1 4.745582767485e-2 3.147798139428e-2 3.846831211463e-3 3.429330808067e-2 4.616817292754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997203910296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832239353271e-1 5.158435205681e-1 4.481545779267e-1 7.558972988968e-1 4.474656270668e-1 5.000262361718e-1 1.790337175472e-1 5.055273304799e-1 4.684417000386e-2 3.101045595803e-2 3.763967459209e-3 3.322445179128e-2 4.718862109971e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998268844137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215226742984e0 4.004122563123e-1 1.176838136401e0 1.139812375379e0 1.872665599913e0 1.401196843777e-1 7.555121117602e-2 -7.002796549950e-2 5.257393844703e-3 1.666962238147e-2 1.254862173538e-2 9.568579294554e-3 3.626585837485e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993181162296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215956853030e0 3.996221815809e-1 1.694317021572e0 1.130673258716e0 1.354601101950e0 -1.433415468688e-2 7.465565178564e-2 9.013826324851e-2 4.066541184754e-3 1.120347032542e-2 1.264340167907e-2 1.474859129596e-2 4.888980614352e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981506190695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198207531676e0 4.102487790548e-1 1.696791357421e0 1.127536595308e0 1.340239733485e0 -1.180071638017e-2 7.613043067283e-2 9.644714785955e-2 3.883412245187e-3 1.141403482407e-2 1.281594833137e-2 1.503200024023e-2 4.559935956785e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990848511613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204299096313e0 4.063746240994e-1 1.161526916952e0 1.142289302211e0 1.872456739640e0 1.462577711599e-1 7.724405834521e-2 -6.762374437223e-2 5.086229329130e-3 1.728333080315e-2 1.246223043027e-2 9.792812806956e-3 3.399143896198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994870619526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225375770595e0 3.950162168063e-1 1.695078101034e0 1.136929432422e0 1.345994477810e0 -1.455291163714e-2 7.535575076097e-2 8.858642306963e-2 4.004943840310e-3 1.109427066864e-2 1.252729271748e-2 1.470015956297e-2 4.760691876552e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987867031369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206716137562e0 4.047595062178e-1 1.690464284606e0 1.129334444487e0 1.348013712300e0 -1.084304748674e-2 7.621656666235e-2 9.521508048875e-2 4.198204342810e-3 1.125548763426e-2 1.288807609139e-2 1.480768245782e-2 4.840896005465e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997054105198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230446544392e0 3.927158595358e-1 1.171429988185e0 1.144156240422e0 1.867033901771e0 1.387455127612e-1 7.334137762127e-2 -6.763727451394e-2 5.081027251926e-3 1.614730731049e-2 1.270788117763e-2 9.033227148471e-3 3.852512135704e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991743911638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215550809070e0 4.022000446627e-1 1.662310697962e0 1.125009398315e0 1.388812409423e0 -5.480432588327e-3 7.652627333513e-2 7.895592944749e-2 3.768624232329e-3 1.143142320064e-2 1.248679085536e-2 1.540130991254e-2 4.770633810816e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950258190603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158048290686e0 4.321528691198e-1 1.119863813363e0 1.113591485293e0 1.840448399075e0 1.912336809061e-1 8.785840478990e-2 -4.469075718414e-2 5.359272849570e-3 1.742806118392e-2 1.518484172585e-2 9.553217768276e-3 4.226611026643e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983851401097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203324001314e0 4.082858008163e-1 1.667513869257e0 1.128901414752e0 1.362844882543e0 -4.303835113585e-3 7.928974660951e-2 8.945900778606e-2 4.050952824996e-3 1.141555778212e-2 1.252976996977e-2 1.553424307076e-2 5.005989483973e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982555570614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207137602249e0 4.062930563241e-1 1.677766989045e0 1.120158437693e0 1.370460896073e0 -7.744543590806e-3 7.653227416507e-2 8.458593848493e-2 3.828205889153e-3 1.139451567328e-2 1.252273661549e-2 1.507718686814e-2 4.542275126402e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981580626494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200597516446e0 4.089054692464e-1 1.707734155346e0 1.115431218319e0 1.332713407688e0 -1.250713883952e-2 7.822652880606e-2 1.019898868854e-1 4.145506592855e-3 1.123344243590e-2 1.313988949972e-2 1.506246674180e-2 4.908277326827e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970079555180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187369994992e0 4.173330373229e-1 1.674708550887e0 1.118270556472e0 1.345105394441e0 -3.404713071012e-3 7.961036568341e-2 1.024875905504e-1 4.062592680876e-3 1.160160455723e-2 1.308108351032e-2 1.518448565804e-2 4.669011495736e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964436087321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174252513422e0 4.237653414005e-1 1.676264850791e0 1.113704871540e0 1.335869752380e0 2.658203733666e-4 8.111757702331e-2 1.099164123591e-1 4.060115950342e-3 1.154566264038e-2 1.372559424443e-2 1.519330986676e-2 4.754265330344e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002698075721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234937866720e0 3.899844751798e-1 1.691877730967e0 1.149701673479e0 1.357323676207e0 -1.697775344022e-2 7.059096569615e-2 7.900088118616e-2 3.911023280688e-3 1.098705606406e-2 1.214468368275e-2 1.440590448737e-2 4.809892211814e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979107731355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200934616526e0 4.085327134790e-1 1.154728644168e0 1.127083746055e0 1.853165147748e0 1.600865926659e-1 8.029785626879e-2 -5.485229204308e-2 5.315252084424e-3 1.686157812442e-2 1.361236660469e-2 9.208691224587e-3 4.132818449878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985293085923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210501648498e0 4.033756393869e-1 1.171054337134e0 1.130557225234e0 1.854362656922e0 1.524502418389e-1 7.577513627270e-2 -6.096760293472e-2 5.267996736608e-3 1.644235901617e-2 1.326838846217e-2 9.215430885737e-3 3.989628470924e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964974926226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175089827269e0 4.228670419073e-1 1.668687720716e0 1.127095549140e0 1.329234962419e0 2.592662266871e-3 8.031459008161e-2 1.096789830310e-1 4.244780031910e-3 1.159169389564e-2 1.362526713583e-2 1.511541707234e-2 4.836431258187e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.213767327086e-2" y3="-9.546914663681e-3" z3="2.347977302123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189197622947e0" y3="6.970635023553e-1" z3="-1.128308225475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154115178573e0" y3="2.143052229123e0" z3="-3.679793657030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.308610052898e-2" y3="2.893138436584e0" z3="3.426867521178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517208759114e0" y3="-3.253744713249e-4" z3="5.451984574549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270730713814e0" y3="6.821520203232e-1" z3="-2.401566342556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278312714052e0" y3="2.197491710564e0" z3="-1.776004038388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517611611090e0" y3="2.873483732702e0" z3="1.296794952651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951295372576e0" y3="2.096737787716e-2" z3="2.406179967827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711228273323e0" y3="7.247102002362e-1" z3="-3.333867920722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689067785965e0" y3="2.147593620283e0" z3="-4.010410791385e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911764754783e0" y3="2.894152384940e0" z3="-2.397393288934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378303818231e0" y3="-1.430691871587e-2" z3="-4.472959800746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184147978776e0" y3="6.918229226603e-1" z3="-1.266453922079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218511356986e0" y3="2.143944587322e0" z3="-3.587348336280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404868052929e0" y3="2.876094538135e0" z3="4.550144312441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881760780855e0" y3="-1.699101132300e-2" z3="1.223867985669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650087729362e0" y3="6.851587723426e-1" z3="-2.156135925400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661579615313e0" y3="2.188299615780e0" z3="-7.155862429458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864553498859e0" y3="2.854223317107e0" z3="3.869154236405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230206541598e1" y3="-1.002463950943e-2" z3="2.332942921380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106742365396e1" y3="7.014731867640e-1" z3="2.378725723508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106616078752e1" y3="2.140100379084e0" z3="3.679773541030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227533089789e1" y3="2.863173379609e0" z3="3.894145395488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471635427184e1" y3="1.684511657193e-2" z3="-4.542246925637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351519777625e1" y3="6.953010246761e-1" z3="1.087691891156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346967339126e1" y3="2.150126782367e0" z3="-6.423712947656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473932813234e1" y3="2.905713556481e0" z3="-1.550324923252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723988971637e1" y3="-2.776378516215e-2" z3="-3.684935364255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593350749450e1" y3="7.395882597180e-1" z3="-4.144322603561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598976393222e1" y3="2.170751699760e0" z3="-1.657351199874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719056696519e1" y3="2.840030739114e0" z3="-9.754574454569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969321315344e1" y3="2.712084927489e-2" z3="-1.537856267991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846533502555e1" y3="7.404114309090e-1" z3="-1.731635886819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842234022881e1" y3="2.118386589526e0" z3="-1.794256716364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965719303039e1" y3="2.881382352685e0" z3="-3.087586355510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.552479855507e-2" y3="4.242882068561e0" z3="3.245673424790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237015275626e0" y3="4.953929834271e0" z3="3.546186908842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230509118628e0" y3="6.380215433218e0" z3="5.257288924334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.699669424093e-4" y3="7.090981579556e0" z3="5.747135556127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497407406088e0" y3="4.274043788115e0" z3="3.596815260444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256250320778e0" y3="4.975118023112e0" z3="4.653788188497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245569180695e0" y3="6.373632230226e0" z3="5.505665042059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477276085247e0" y3="7.111130594970e0" z3="4.234614671780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935906964003e0" y3="4.285605304670e0" z3="1.784678004525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720745198834e0" y3="4.977528359025e0" z3="3.748690881526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731046377376e0" y3="6.400449904273e0" z3="3.476441256829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927691205737e0" y3="7.069281834978e0" z3="9.673041955001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388773698483e0" y3="4.239495726170e0" z3="2.615386070171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151305489312e0" y3="4.961229009956e0" z3="2.411718808529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166276385155e0" y3="6.381926745030e0" z3="1.826497830799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391403315575e0" y3="7.051486323125e0" z3="9.507706076251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846231075954e0" y3="4.257050746410e0" z3="5.530661307157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613322318269e0" y3="4.955639651330e0" z3="4.492554100229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610381032570e0" y3="6.362735407535e0" z3="3.286389487269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849260461929e0" y3="7.052168124643e0" z3="2.922629933969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229673479824e1" y3="4.258441592277e0" z3="5.282445035641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107436205265e1" y3="4.971095004818e0" z3="6.271991434964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105767595823e1" y3="6.392566545442e0" z3="5.060935476922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230380497886e1" y3="7.118966118348e0" z3="4.210913925549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475268730738e1" y3="4.307204002862e0" z3="2.333574977894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354458687918e1" y3="4.984990857180e0" z3="4.565445995342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354299191076e1" y3="6.399090718296e0" z3="4.981403382446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477340387515e1" y3="7.100578098539e0" z3="3.837314666531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721791438847e1" y3="4.271359302762e0" z3="4.383016747684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598328887186e1" y3="4.989418104124e0" z3="1.840786607024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597670461078e1" y3="6.389275771489e0" z3="2.551205827037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718924821025e1" y3="7.131751349304e0" z3="-4.178552795492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967736919318e1" y3="4.272226677100e0" z3="1.288226585597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843646680297e1" y3="4.937822115151e0" z3="1.384364555580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848604388919e1" y3="6.386246267076e0" z3="-4.952734609421e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968915564758e1" y3="7.106516202419e0" z3="3.743558532019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.548451052919e-2" y3="8.491025330080e0" z3="4.162520668923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224155506918e0" y3="9.222072575045e0" z3="3.834352840689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226385935923e0" y3="1.065702093231e1" z3="2.598131319181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.021893487098e-2" y3="1.137702373125e1" z3="5.086310595227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454932722916e0" y3="8.476080252558e0" z3="2.240933826253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201370440380e0" y3="9.165507650142e0" z3="2.531753633021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217335026085e0" y3="1.063730132338e1" z3="-2.120217202909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490018825219e0" y3="1.135799145773e1" z3="-2.861869007921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898161062645e0" y3="8.454817432036e0" z3="-3.593708632911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630302004166e0" y3="9.202021025919e0" z3="-2.450391597983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685298853121e0" y3="1.065362906641e1" z3="-4.296250899998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912445767294e0" y3="1.133869167384e1" z3="9.111557189419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414398394737e0" y3="8.471792760392e0" z3="-2.433217808203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156527406863e0" y3="9.230975351606e0" z3="-4.172240422375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149004380848e0" y3="1.064902736752e1" z3="-3.255239748570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359100865970e0" y3="1.131644897805e1" z3="1.441519431259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837125638957e0" y3="8.449766547505e0" z3="-1.406691240833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620123016214e0" y3="9.221173625537e0" z3="3.703668618194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611077344147e0" y3="1.059385411010e1" z3="1.063174768150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856771186103e0" y3="1.131165757008e1" z3="1.370303880552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232347136511e1" y3="8.454393347739e0" z3="6.512578546151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111168519158e1" y3="9.190005757442e0" z3="-2.852465738189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108419333645e1" y3="1.064127728935e1" z3="-4.342703737843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228627538317e1" y3="1.134532994999e1" z3="2.548215741245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479480239383e1" y3="8.501308500689e0" z3="1.335526680730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355974418729e1" y3="9.126922743016e0" z3="-2.311843367251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354256546398e1" y3="1.068590314594e1" z3="-3.004532935579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477914640592e1" y3="1.138126868809e1" z3="-2.235168480469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721521460463e1" y3="8.561324834932e0" z3="2.111648570943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598858411392e1" y3="9.241665395312e0" z3="1.087354663926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599257658256e1" y3="1.066805505827e1" z3="1.964420087687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723074528748e1" y3="1.134250712924e1" z3="1.209343187268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966351282139e1" y3="8.514276215167e0" z3="3.899989496687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843033302644e1" y3="9.232744700922e0" z3="3.130770188760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843186977978e1" y3="1.065920133166e1" z3="2.954831380224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967575399017e1" y3="1.136777180399e1" z3="2.914975096987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.412189398624e-3" y3="1.275828662033e1" z3="-3.487897807545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202419058877e0" y3="1.350137670971e1" z3="1.325151089647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225180559409e0" y3="1.491077631433e1" z3="6.367171765574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.853812442441e-2" y3="1.564895276292e1" z3="-3.141720021885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491627945654e0" y3="1.275622867211e1" z3="3.671283229298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256207254284e0" y3="1.345340112325e1" z3="-3.036337827841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277786833260e0" y3="1.493367143093e1" z3="-3.528834107973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487328784543e0" y3="1.563129091558e1" z3="9.268699676191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911124578457e0" y3="1.275149433282e1" z3="2.707788636952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689763958610e0" y3="1.346618088839e1" z3="2.001616633491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681220126792e0" y3="1.490440082076e1" z3="2.464051771911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912454551116e0" y3="1.560222088549e1" z3="3.545115604871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371212326376e0" y3="1.273804363757e1" z3="3.137318392876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147662857044e0" y3="1.345296261993e1" z3="3.581513401335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149582004945e0" y3="1.487273988001e1" z3="3.636378970931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378823400514e0" y3="1.554710287974e1" z3="2.527310114779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848072400447e0" y3="1.272195888364e1" z3="2.268657169633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600048250245e0" y3="1.344024813586e1" z3="2.868126406397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582891697023e0" y3="1.484393393243e1" z3="2.153334348262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807580230702e0" y3="1.557358769373e1" z3="-1.453696774233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229742055771e1" y3="1.273782379353e1" z3="2.441870212994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106701015492e1" y3="1.341274492449e1" z3="2.256121110596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109283163593e1" y3="1.483197364844e1" z3="-8.911189814306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233477885800e1" y3="1.556797597461e1" z3="6.394173129677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473304164590e1" y3="1.277978717712e1" z3="1.563199214996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353068480012e1" y3="1.346821773280e1" z3="2.609858594284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352490390402e1" y3="1.490434711948e1" z3="2.369387271992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477224461774e1" y3="1.563634244944e1" z3="3.075140065538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725969365289e1" y3="1.278641245059e1" z3="-7.535038207014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596875721014e1" y3="1.353383627850e1" z3="-2.563806924712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599806948650e1" y3="1.494767891274e1" z3="3.253387241709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722095557914e1" y3="1.562866999344e1" z3="3.965397849528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968602521932e1" y3="1.279240422258e1" z3="2.635769508221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848147821054e1" y3="1.351281517649e1" z3="2.437829509248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846535601951e1" y3="1.490929810569e1" z3="3.314000767502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969314137978e1" y3="1.562054444515e1" z3="2.817889396468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.057062541624e-4" y3="1.710937233537e1" z3="-8.325048194564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231024046408e0" y3="1.777806209405e1" z3="3.179053610762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218273963479e0" y3="1.918940321534e1" z3="3.263695855949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.062206289182e-2" y3="1.988260176638e1" z3="2.378857448985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474239031671e0" y3="1.703289263902e1" z3="2.547951555873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267711110969e0" y3="1.777793330884e1" z3="1.868785536754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264314076264e0" y3="1.916239338678e1" z3="2.722057637703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506470341798e0" y3="1.987294572074e1" z3="2.667136798542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902202369066e0" y3="1.700563421262e1" z3="3.354800200817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705862746559e0" y3="1.773444855924e1" z3="3.775479176056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719893747655e0" y3="1.916272588441e1" z3="3.165957055365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947290019515e0" y3="1.988018678215e1" z3="2.011069299485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397945708963e0" y3="1.697645509522e1" z3="-7.770529502387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119388933922e0" y3="1.772913899971e1" z3="-1.541305906732e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163736328915e0" y3="1.917728479574e1" z3="1.661787783773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384114139029e0" y3="1.985421541894e1" z3="9.483487561208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847686569746e0" y3="1.703052381814e1" z3="4.180093435870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639802281969e0" y3="1.773333516927e1" z3="9.067968518756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627666520861e0" y3="1.913199731143e1" z3="1.036581114658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859357031578e0" y3="1.983443763871e1" z3="1.426091630336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230020257195e1" y3="1.698774620684e1" z3="-2.561054596874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105807502498e1" y3="1.771908194409e1" z3="-8.621980623445e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107918328750e1" y3="1.912157666928e1" z3="1.063110724259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231196163877e1" y3="1.984920441226e1" z3="1.328120846712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479142630513e1" y3="1.703263037463e1" z3="2.242853820891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358385529470e1" y3="1.774255452317e1" z3="-1.755215302228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354241388273e1" y3="1.918046865125e1" z3="5.035906245598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475423249235e1" y3="1.987740045116e1" z3="3.285484172482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722555793892e1" y3="1.704783824098e1" z3="4.414475323649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599858236660e1" y3="1.774984381876e1" z3="3.185405845724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600425674771e1" y3="1.916377063475e1" z3="1.129118149404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721543756390e1" y3="1.984280909735e1" z3="5.166565595402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968698249306e1" y3="1.705839825033e1" z3="3.700618893205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845224047681e1" y3="1.776423912086e1" z3="4.297093419266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844480978292e1" y3="1.917334600138e1" z3="2.761117893767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967278979823e1" y3="1.989527617584e1" z3="2.175858140237e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.330963248240e-1" y3="1.654713181710e1" z3="-1.443750164602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674441050154e0" y3="1.730539937735e1" z3="-1.295818302518e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302085473876e1" y3="1.734854145921e1" z3="-1.467720839783e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378558956254e0" y3="1.416390455875e1" z3="-1.581483409982e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042700208392e1" y3="1.511909377783e1" z3="-1.378836511558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662173436194e1" y3="1.324588650825e1" z3="-1.300540645225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148621406049e0" y3="9.743877620217e0" z3="-1.351519940694e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.907126776347e0" y3="8.839738445136e0" z3="-1.587409165330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353872927586e1" y3="9.863216277128e0" z3="-1.477615161793e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.093946768082e0" y3="8.710538649604e0" z3="-1.544300928122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043525075753e1" y3="8.693854945989e0" z3="-1.469543804243e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788622218866e1" y3="6.789593679182e0" z3="-1.273458037833e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775154810323e0" y3="2.633108066623e0" z3="-1.581098981011e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538200912051e0" y3="2.631337689888e0" z3="-1.533228999245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393847766013e1" y3="2.618565228506e0" z3="-1.366422752066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284200525877e0" y3="1.471860540983e0" z3="-1.452366796740e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771713581186e0" y3="1.526281884356e0" z3="-1.387172700820e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656559680883e1" y3="2.538195874642e-1" z3="-1.624833928486e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.0095,.0235;-1.1892,.6971,-.1128;-1.1541,2.1431,-.368;.0331,2.8931,.0343;2.5172,-.0003,.0545;1.2707,.6822,-.2402;1.2783,2.1975,-.1776;2.5176,2.8735,.1297;4.9513,.021,.0241;3.7112,.7247,-.0333;3.6891,2.1476,-.0401;4.9118,2.8942,-.2397;7.3783,-.0143,-.0447;6.1841,.6918,-.1266;6.2185,2.1439,-.3587;7.4049,2.8761,.0455;9.8818,-.017,.1224;8.6501,.6852,-.2156;8.6616,2.1883,-.0716;9.8646,2.8542,.3869;12.3021,-.01,.2333;11.0674,.7015,.2379;11.0662,2.1401,.368;12.2753,2.8632,.3894;14.7164,.0168,-.0454;13.5152,.6953,.1088;13.4697,2.1501,-.0642;14.7393,2.9057,-.155;17.2399,-.0278,-.3685;15.9335,.7396,-.4144;15.9898,2.1708,-.1657;17.1906,2.84,-.0975;19.6932,.0271,-.0154;18.4653,.7404,-.1732;18.4223,2.1184,-.1794;19.6572,2.8814,-.3088;.0155,4.2429,.3246;-1.237,4.9539,.3546;-1.2305,6.3802,.5257;-.0008,7.091,.5747;2.4974,4.274,.3597;1.2563,4.9751,.4654;1.2456,6.3736,.5506;2.4773,7.1111,.4235;4.9359,4.2856,.1785;3.7207,4.9775,.3749;3.731,6.4004,.3476;4.9277,7.0693,.0967;7.3888,4.2395,.2615;6.1513,4.9612,.2412;6.1663,6.3819,.1826;7.3914,7.0515,.0951;9.8462,4.2571,.5531;8.6133,4.9556,.4493;8.6104,6.3627,.3286;9.8493,7.0522,.2923;12.2967,4.2584,.5282;11.0744,4.9711,.6272;11.0577,6.3926,.5061;12.3038,7.119,.4211;14.7527,4.3072,.2334;13.5446,4.985,.4565;13.543,6.3991,.4981;14.7734,7.1006,.3837;17.2179,4.2714,.0438;15.9833,4.9894,.1841;15.9767,6.3893,.2551;17.1892,7.1318,-.0418;19.6774,4.2722,.1288;18.4365,4.9378,.1384;18.486,6.3862,-.005;19.6892,7.1065,.3744;-.0255,8.491,.4163;-1.2242,9.2221,.3834;-1.2264,10.657,.2598;-.0202,11.377,.0509;2.4549,8.4761,.2241;1.2014,9.1655,.0253;1.2173,10.6373,-.212;2.49,11.358,-.0286;4.8982,8.4548,-.3594;3.6303,9.202,-.245;3.6853,10.6536,-.043;4.9124,11.3387,.0911;7.4144,8.4718,-.2433;6.1565,9.231,-.4172;6.149,10.649,-.0326;7.3591,11.3164,.1442;9.8371,8.4498,-.1407;8.6201,9.2212,.037;8.6111,10.5939,.1063;9.8568,11.3117,.137;12.3235,8.4544,.0651;11.1117,9.19,-.2852;11.0842,10.6413,-.0434;12.2863,11.3453,.0255;14.7948,8.5013,.1336;13.5597,9.1269,-.2312;13.5426,10.6859,-.3005;14.7791,11.3813,-.0224;17.2152,8.5613,.2112;15.9886,9.2417,.1087;15.9926,10.6681,.0196;17.2307,11.3425,.1209;19.6635,8.5143,.39;18.4303,9.2327,.3131;18.4319,10.6592,.2955;19.6758,11.3678,.2915;-.0054,12.7583,-.0349;-1.2024,13.5014,.1325;-1.2252,14.9108,.0637;-.0185,15.649,-.3142;2.4916,12.7562,.0367;1.2562,13.4534,-.3036;1.2778,14.9337,-.3529;2.4873,15.6313,.0927;4.9111,12.7515,.2708;3.6898,13.4662,.2002;3.6812,14.9044,.2464;4.9125,15.6022,.3545;7.3712,12.738,.3137;6.1477,13.453,.3582;6.1496,14.8727,.3636;7.3788,15.5471,.2527;9.8481,12.722,.2269;8.6,13.4402,.2868;8.5829,14.8439,.2153;9.8076,15.5736,-.1454;12.2974,12.7378,.2442;11.067,13.4127,.2256;11.0928,14.832,-.0891;12.3348,15.568,.0639;14.733,12.7798,.1563;13.5307,13.4682,.261;13.5249,14.9043,.2369;14.7722,15.6363,.3075;17.2597,12.7864,-.0754;15.9688,13.5338,-.0256;15.9981,14.9477,.3253;17.221,15.6287,.3965;19.686,12.7924,.2636;18.4815,13.5128,.2438;18.4654,14.9093,.3314;19.6931,15.6205,.2818;.0004,17.1094,-.0833;-1.231,17.7781,.3179;-1.2183,19.1894,.3264;.0206,19.8826,.2379;2.4742,17.0329,.2548;1.2677,17.7779,.1869;1.2643,19.1624,.2722;2.5065,19.8729,.2667;4.9022,17.0056,.3355;3.7059,17.7344,.3775;3.7199,19.1627,.3166;4.9473,19.8802,.2011;7.3979,16.9765,-.0777;6.1194,17.7291,-.0015;6.1637,19.1773,.1662;7.3841,19.8542,.0948;9.8477,17.0305,.0418;8.6398,17.7333,.0907;8.6277,19.132,.1037;9.8594,19.8344,.1426;12.3002,16.9877,-.2561;11.0581,17.7191,-.0086;11.0792,19.1216,.1063;12.312,19.8492,.1328;14.7914,17.0326,.2243;13.5839,17.7426,-.1755;13.5424,19.1805,.0504;14.7542,19.8774,.0329;17.2256,17.0478,.4414;15.9986,17.7498,.3185;16.0043,19.1638,.1129;17.2154,19.8428,.0517;19.687,17.0584,.3701;18.4522,17.7642,.4297;18.4448,19.1733,.2761;19.6728,19.8953,.2176;-.1331,16.5471,-1.4438;6.6744,17.3054,-1.2958;13.0209,17.3485,-1.4677;1.3786,14.1639,-1.5815;10.427,15.1191,-1.3788;16.6217,13.2459,-1.3005;1.1486,9.7439,-1.3515;6.9071,8.8397,-1.5874;13.5387,9.8632,-1.4776;4.0939,8.7105,-1.5443;10.4353,8.6939,-1.4695;17.8862,6.7896,-1.2735;-1.7752,2.6331,-1.5811;5.5382,2.6313,-1.5332;13.9385,2.6186,-1.3664;1.2842,1.4719,-1.4524;8.7717,1.5263,-1.3872;16.5656,.2538,-1.6248;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="168">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.213767327086e-2" y3="-9.546914663681e-3" z3="2.347977302123e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189197622947e0" y3="6.970635023553e-1" z3="-1.128308225475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154115178573e0" y3="2.143052229123e0" z3="-3.679793657030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.308610052898e-2" y3="2.893138436584e0" z3="3.426867521178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517208759114e0" y3="-3.253744713249e-4" z3="5.451984574549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270730713814e0" y3="6.821520203232e-1" z3="-2.401566342556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278312714052e0" y3="2.197491710564e0" z3="-1.776004038388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517611611090e0" y3="2.873483732702e0" z3="1.296794952651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951295372576e0" y3="2.096737787716e-2" z3="2.406179967827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711228273323e0" y3="7.247102002362e-1" z3="-3.333867920722e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689067785965e0" y3="2.147593620283e0" z3="-4.010410791385e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911764754783e0" y3="2.894152384940e0" z3="-2.397393288934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378303818231e0" y3="-1.430691871587e-2" z3="-4.472959800746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184147978776e0" y3="6.918229226603e-1" z3="-1.266453922079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218511356986e0" y3="2.143944587322e0" z3="-3.587348336280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404868052929e0" y3="2.876094538135e0" z3="4.550144312441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881760780855e0" y3="-1.699101132300e-2" z3="1.223867985669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650087729362e0" y3="6.851587723426e-1" z3="-2.156135925400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661579615313e0" y3="2.188299615780e0" z3="-7.155862429458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.864553498859e0" y3="2.854223317107e0" z3="3.869154236405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230206541598e1" y3="-1.002463950943e-2" z3="2.332942921380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106742365396e1" y3="7.014731867640e-1" z3="2.378725723508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106616078752e1" y3="2.140100379084e0" z3="3.679773541030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227533089789e1" y3="2.863173379609e0" z3="3.894145395488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471635427184e1" y3="1.684511657193e-2" z3="-4.542246925637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351519777625e1" y3="6.953010246761e-1" z3="1.087691891156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346967339126e1" y3="2.150126782367e0" z3="-6.423712947656e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473932813234e1" y3="2.905713556481e0" z3="-1.550324923252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723988971637e1" y3="-2.776378516215e-2" z3="-3.684935364255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593350749450e1" y3="7.395882597180e-1" z3="-4.144322603561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598976393222e1" y3="2.170751699760e0" z3="-1.657351199874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719056696519e1" y3="2.840030739114e0" z3="-9.754574454569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969321315344e1" y3="2.712084927489e-2" z3="-1.537856267991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846533502555e1" y3="7.404114309090e-1" z3="-1.731635886819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842234022881e1" y3="2.118386589526e0" z3="-1.794256716364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965719303039e1" y3="2.881382352685e0" z3="-3.087586355510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.552479855507e-2" y3="4.242882068561e0" z3="3.245673424790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.237015275626e0" y3="4.953929834271e0" z3="3.546186908842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230509118628e0" y3="6.380215433218e0" z3="5.257288924334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.699669424093e-4" y3="7.090981579556e0" z3="5.747135556127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497407406088e0" y3="4.274043788115e0" z3="3.596815260444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256250320778e0" y3="4.975118023112e0" z3="4.653788188497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245569180695e0" y3="6.373632230226e0" z3="5.505665042059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477276085247e0" y3="7.111130594970e0" z3="4.234614671780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935906964003e0" y3="4.285605304670e0" z3="1.784678004525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720745198834e0" y3="4.977528359025e0" z3="3.748690881526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731046377376e0" y3="6.400449904273e0" z3="3.476441256829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927691205737e0" y3="7.069281834978e0" z3="9.673041955001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388773698483e0" y3="4.239495726170e0" z3="2.615386070171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151305489312e0" y3="4.961229009956e0" z3="2.411718808529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166276385155e0" y3="6.381926745030e0" z3="1.826497830799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391403315575e0" y3="7.051486323125e0" z3="9.507706076251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846231075954e0" y3="4.257050746410e0" z3="5.530661307157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613322318269e0" y3="4.955639651330e0" z3="4.492554100229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610381032570e0" y3="6.362735407535e0" z3="3.286389487269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849260461929e0" y3="7.052168124643e0" z3="2.922629933969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229673479824e1" y3="4.258441592277e0" z3="5.282445035641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107436205265e1" y3="4.971095004818e0" z3="6.271991434964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105767595823e1" y3="6.392566545442e0" z3="5.060935476922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230380497886e1" y3="7.118966118348e0" z3="4.210913925549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475268730738e1" y3="4.307204002862e0" z3="2.333574977894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354458687918e1" y3="4.984990857180e0" z3="4.565445995342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354299191076e1" y3="6.399090718296e0" z3="4.981403382446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477340387515e1" y3="7.100578098539e0" z3="3.837314666531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721791438847e1" y3="4.271359302762e0" z3="4.383016747684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598328887186e1" y3="4.989418104124e0" z3="1.840786607024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597670461078e1" y3="6.389275771489e0" z3="2.551205827037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718924821025e1" y3="7.131751349304e0" z3="-4.178552795492e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967736919318e1" y3="4.272226677100e0" z3="1.288226585597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843646680297e1" y3="4.937822115151e0" z3="1.384364555580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848604388919e1" y3="6.386246267076e0" z3="-4.952734609421e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968915564758e1" y3="7.106516202419e0" z3="3.743558532019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.548451052919e-2" y3="8.491025330080e0" z3="4.162520668923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224155506918e0" y3="9.222072575045e0" z3="3.834352840689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226385935923e0" y3="1.065702093231e1" z3="2.598131319181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.021893487098e-2" y3="1.137702373125e1" z3="5.086310595227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454932722916e0" y3="8.476080252558e0" z3="2.240933826253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201370440380e0" y3="9.165507650142e0" z3="2.531753633021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217335026085e0" y3="1.063730132338e1" z3="-2.120217202909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490018825219e0" y3="1.135799145773e1" z3="-2.861869007921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898161062645e0" y3="8.454817432036e0" z3="-3.593708632911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630302004166e0" y3="9.202021025919e0" z3="-2.450391597983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685298853121e0" y3="1.065362906641e1" z3="-4.296250899998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912445767294e0" y3="1.133869167384e1" z3="9.111557189419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414398394737e0" y3="8.471792760392e0" z3="-2.433217808203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156527406863e0" y3="9.230975351606e0" z3="-4.172240422375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149004380848e0" y3="1.064902736752e1" z3="-3.255239748570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359100865970e0" y3="1.131644897805e1" z3="1.441519431259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837125638957e0" y3="8.449766547505e0" z3="-1.406691240833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620123016214e0" y3="9.221173625537e0" z3="3.703668618194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611077344147e0" y3="1.059385411010e1" z3="1.063174768150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856771186103e0" y3="1.131165757008e1" z3="1.370303880552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232347136511e1" y3="8.454393347739e0" z3="6.512578546151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111168519158e1" y3="9.190005757442e0" z3="-2.852465738189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108419333645e1" y3="1.064127728935e1" z3="-4.342703737843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228627538317e1" y3="1.134532994999e1" z3="2.548215741245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479480239383e1" y3="8.501308500689e0" z3="1.335526680730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355974418729e1" y3="9.126922743016e0" z3="-2.311843367251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354256546398e1" y3="1.068590314594e1" z3="-3.004532935579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477914640592e1" y3="1.138126868809e1" z3="-2.235168480469e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721521460463e1" y3="8.561324834932e0" z3="2.111648570943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598858411392e1" y3="9.241665395312e0" z3="1.087354663926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599257658256e1" y3="1.066805505827e1" z3="1.964420087687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723074528748e1" y3="1.134250712924e1" z3="1.209343187268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966351282139e1" y3="8.514276215167e0" z3="3.899989496687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843033302644e1" y3="9.232744700922e0" z3="3.130770188760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843186977978e1" y3="1.065920133166e1" z3="2.954831380224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967575399017e1" y3="1.136777180399e1" z3="2.914975096987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.412189398624e-3" y3="1.275828662033e1" z3="-3.487897807545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202419058877e0" y3="1.350137670971e1" z3="1.325151089647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225180559409e0" y3="1.491077631433e1" z3="6.367171765574e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.853812442441e-2" y3="1.564895276292e1" z3="-3.141720021885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491627945654e0" y3="1.275622867211e1" z3="3.671283229298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256207254284e0" y3="1.345340112325e1" z3="-3.036337827841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277786833260e0" y3="1.493367143093e1" z3="-3.528834107973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487328784543e0" y3="1.563129091558e1" z3="9.268699676191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911124578457e0" y3="1.275149433282e1" z3="2.707788636952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689763958610e0" y3="1.346618088839e1" z3="2.001616633491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681220126792e0" y3="1.490440082076e1" z3="2.464051771911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912454551116e0" y3="1.560222088549e1" z3="3.545115604871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371212326376e0" y3="1.273804363757e1" z3="3.137318392876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147662857044e0" y3="1.345296261993e1" z3="3.581513401335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149582004945e0" y3="1.487273988001e1" z3="3.636378970931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378823400514e0" y3="1.554710287974e1" z3="2.527310114779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848072400447e0" y3="1.272195888364e1" z3="2.268657169633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600048250245e0" y3="1.344024813586e1" z3="2.868126406397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582891697023e0" y3="1.484393393243e1" z3="2.153334348262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807580230702e0" y3="1.557358769373e1" z3="-1.453696774233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229742055771e1" y3="1.273782379353e1" z3="2.441870212994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106701015492e1" y3="1.341274492449e1" z3="2.256121110596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109283163593e1" y3="1.483197364844e1" z3="-8.911189814306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233477885800e1" y3="1.556797597461e1" z3="6.394173129677e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473304164590e1" y3="1.277978717712e1" z3="1.563199214996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353068480012e1" y3="1.346821773280e1" z3="2.609858594284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352490390402e1" y3="1.490434711948e1" z3="2.369387271992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477224461774e1" y3="1.563634244944e1" z3="3.075140065538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725969365289e1" y3="1.278641245059e1" z3="-7.535038207014e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596875721014e1" y3="1.353383627850e1" z3="-2.563806924712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599806948650e1" y3="1.494767891274e1" z3="3.253387241709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722095557914e1" y3="1.562866999344e1" z3="3.965397849528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968602521932e1" y3="1.279240422258e1" z3="2.635769508221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848147821054e1" y3="1.351281517649e1" z3="2.437829509248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846535601951e1" y3="1.490929810569e1" z3="3.314000767502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969314137978e1" y3="1.562054444515e1" z3="2.817889396468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.057062541624e-4" y3="1.710937233537e1" z3="-8.325048194564e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231024046408e0" y3="1.777806209405e1" z3="3.179053610762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218273963479e0" y3="1.918940321534e1" z3="3.263695855949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.062206289182e-2" y3="1.988260176638e1" z3="2.378857448985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474239031671e0" y3="1.703289263902e1" z3="2.547951555873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267711110969e0" y3="1.777793330884e1" z3="1.868785536754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264314076264e0" y3="1.916239338678e1" z3="2.722057637703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506470341798e0" y3="1.987294572074e1" z3="2.667136798542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902202369066e0" y3="1.700563421262e1" z3="3.354800200817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705862746559e0" y3="1.773444855924e1" z3="3.775479176056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719893747655e0" y3="1.916272588441e1" z3="3.165957055365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947290019515e0" y3="1.988018678215e1" z3="2.011069299485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397945708963e0" y3="1.697645509522e1" z3="-7.770529502387e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119388933922e0" y3="1.772913899971e1" z3="-1.541305906732e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163736328915e0" y3="1.917728479574e1" z3="1.661787783773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.384114139029e0" y3="1.985421541894e1" z3="9.483487561208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847686569746e0" y3="1.703052381814e1" z3="4.180093435870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639802281969e0" y3="1.773333516927e1" z3="9.067968518756e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627666520861e0" y3="1.913199731143e1" z3="1.036581114658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859357031578e0" y3="1.983443763871e1" z3="1.426091630336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230020257195e1" y3="1.698774620684e1" z3="-2.561054596874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105807502498e1" y3="1.771908194409e1" z3="-8.621980623445e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107918328750e1" y3="1.912157666928e1" z3="1.063110724259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231196163877e1" y3="1.984920441226e1" z3="1.328120846712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479142630513e1" y3="1.703263037463e1" z3="2.242853820891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358385529470e1" y3="1.774255452317e1" z3="-1.755215302228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354241388273e1" y3="1.918046865125e1" z3="5.035906245598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475423249235e1" y3="1.987740045116e1" z3="3.285484172482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722555793892e1" y3="1.704783824098e1" z3="4.414475323649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599858236660e1" y3="1.774984381876e1" z3="3.185405845724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600425674771e1" y3="1.916377063475e1" z3="1.129118149404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721543756390e1" y3="1.984280909735e1" z3="5.166565595402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968698249306e1" y3="1.705839825033e1" z3="3.700618893205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845224047681e1" y3="1.776423912086e1" z3="4.297093419266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844480978292e1" y3="1.917334600138e1" z3="2.761117893767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967278979823e1" y3="1.989527617584e1" z3="2.175858140237e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.330963248240e-1" y3="1.654713181710e1" z3="-1.443750164602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674441050154e0" y3="1.730539937735e1" z3="-1.295818302518e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302085473876e1" y3="1.734854145921e1" z3="-1.467720839783e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378558956254e0" y3="1.416390455875e1" z3="-1.581483409982e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042700208392e1" y3="1.511909377783e1" z3="-1.378836511558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662173436194e1" y3="1.324588650825e1" z3="-1.300540645225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148621406049e0" y3="9.743877620217e0" z3="-1.351519940694e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.907126776347e0" y3="8.839738445136e0" z3="-1.587409165330e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353872927586e1" y3="9.863216277128e0" z3="-1.477615161793e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.093946768082e0" y3="8.710538649604e0" z3="-1.544300928122e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043525075753e1" y3="8.693854945989e0" z3="-1.469543804243e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788622218866e1" y3="6.789593679182e0" z3="-1.273458037833e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775154810323e0" y3="2.633108066623e0" z3="-1.581098981011e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538200912051e0" y3="2.631337689888e0" z3="-1.533228999245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393847766013e1" y3="2.618565228506e0" z3="-1.366422752066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284200525877e0" y3="1.471860540983e0" z3="-1.452366796740e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771713581186e0" y3="1.526281884356e0" z3="-1.387172700820e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656559680883e1" y3="2.538195874642e-1" z3="-1.624833928486e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.0095,.0235;-1.1892,.6971,-.1128;-1.1541,2.1431,-.368;.0331,2.8931,.0343;2.5172,-.0003,.0545;1.2707,.6822,-.2402;1.2783,2.1975,-.1776;2.5176,2.8735,.1297;4.9513,.021,.0241;3.7112,.7247,-.0333;3.6891,2.1476,-.0401;4.9118,2.8942,-.2397;7.3783,-.0143,-.0447;6.1841,.6918,-.1266;6.2185,2.1439,-.3587;7.4049,2.8761,.0455;9.8818,-.017,.1224;8.6501,.6852,-.2156;8.6616,2.1883,-.0716;9.8646,2.8542,.3869;12.3021,-.01,.2333;11.0674,.7015,.2379;11.0662,2.1401,.368;12.2753,2.8632,.3894;14.7164,.0168,-.0454;13.5152,.6953,.1088;13.4697,2.1501,-.0642;14.7393,2.9057,-.155;17.2399,-.0278,-.3685;15.9335,.7396,-.4144;15.9898,2.1708,-.1657;17.1906,2.84,-.0975;19.6932,.0271,-.0154;18.4653,.7404,-.1732;18.4223,2.1184,-.1794;19.6572,2.8814,-.3088;.0155,4.2429,.3246;-1.237,4.9539,.3546;-1.2305,6.3802,.5257;-.0008,7.091,.5747;2.4974,4.274,.3597;1.2563,4.9751,.4654;1.2456,6.3736,.5506;2.4773,7.1111,.4235;4.9359,4.2856,.1785;3.7207,4.9775,.3749;3.731,6.4004,.3476;4.9277,7.0693,.0967;7.3888,4.2395,.2615;6.1513,4.9612,.2412;6.1663,6.3819,.1826;7.3914,7.0515,.0951;9.8462,4.2571,.5531;8.6133,4.9556,.4493;8.6104,6.3627,.3286;9.8493,7.0522,.2923;12.2967,4.2584,.5282;11.0744,4.9711,.6272;11.0577,6.3926,.5061;12.3038,7.119,.4211;14.7527,4.3072,.2334;13.5446,4.985,.4565;13.543,6.3991,.4981;14.7734,7.1006,.3837;17.2179,4.2714,.0438;15.9833,4.9894,.1841;15.9767,6.3893,.2551;17.1892,7.1318,-.0418;19.6774,4.2722,.1288;18.4365,4.9378,.1384;18.486,6.3862,-.005;19.6892,7.1065,.3744;-.0255,8.491,.4163;-1.2242,9.2221,.3834;-1.2264,10.657,.2598;-.0202,11.377,.0509;2.4549,8.4761,.2241;1.2014,9.1655,.0253;1.2173,10.6373,-.212;2.49,11.358,-.0286;4.8982,8.4548,-.3594;3.6303,9.202,-.245;3.6853,10.6536,-.043;4.9124,11.3387,.0911;7.4144,8.4718,-.2433;6.1565,9.231,-.4172;6.149,10.649,-.0326;7.3591,11.3164,.1442;9.8371,8.4498,-.1407;8.6201,9.2212,.037;8.6111,10.5939,.1063;9.8568,11.3117,.137;12.3235,8.4544,.0651;11.1117,9.19,-.2852;11.0842,10.6413,-.0434;12.2863,11.3453,.0255;14.7948,8.5013,.1336;13.5597,9.1269,-.2312;13.5426,10.6859,-.3005;14.7791,11.3813,-.0224;17.2152,8.5613,.2112;15.9886,9.2417,.1087;15.9926,10.6681,.0196;17.2307,11.3425,.1209;19.6635,8.5143,.39;18.4303,9.2327,.3131;18.4319,10.6592,.2955;19.6758,11.3678,.2915;-.0054,12.7583,-.0349;-1.2024,13.5014,.1325;-1.2252,14.9108,.0637;-.0185,15.649,-.3142;2.4916,12.7562,.0367;1.2562,13.4534,-.3036;1.2778,14.9337,-.3529;2.4873,15.6313,.0927;4.9111,12.7515,.2708;3.6898,13.4662,.2002;3.6812,14.9044,.2464;4.9125,15.6022,.3545;7.3712,12.738,.3137;6.1477,13.453,.3582;6.1496,14.8727,.3636;7.3788,15.5471,.2527;9.8481,12.722,.2269;8.6,13.4402,.2868;8.5829,14.8439,.2153;9.8076,15.5736,-.1454;12.2974,12.7378,.2442;11.067,13.4127,.2256;11.0928,14.832,-.0891;12.3348,15.568,.0639;14.733,12.7798,.1563;13.5307,13.4682,.261;13.5249,14.9043,.2369;14.7722,15.6363,.3075;17.2597,12.7864,-.0754;15.9688,13.5338,-.0256;15.9981,14.9477,.3253;17.221,15.6287,.3965;19.686,12.7924,.2636;18.4815,13.5128,.2438;18.4654,14.9093,.3314;19.6931,15.6205,.2818;.0004,17.1094,-.0833;-1.231,17.7781,.3179;-1.2183,19.1894,.3264;.0206,19.8826,.2379;2.4742,17.0329,.2548;1.2677,17.7779,.1869;1.2643,19.1624,.2722;2.5065,19.8729,.2667;4.9022,17.0056,.3355;3.7059,17.7344,.3775;3.7199,19.1627,.3166;4.9473,19.8802,.2011;7.3979,16.9765,-.0777;6.1194,17.7291,-.0015;6.1637,19.1773,.1662;7.3841,19.8542,.0948;9.8477,17.0305,.0418;8.6398,17.7333,.0907;8.6277,19.132,.1037;9.8594,19.8344,.1426;12.3002,16.9877,-.2561;11.0581,17.7191,-.0086;11.0792,19.1216,.1063;12.312,19.8492,.1328;14.7914,17.0326,.2243;13.5839,17.7426,-.1755;13.5424,19.1805,.0504;14.7542,19.8774,.0329;17.2256,17.0478,.4414;15.9986,17.7498,.3185;16.0043,19.1638,.1129;17.2154,19.8428,.0517;19.687,17.0584,.3701;18.4522,17.7642,.4297;18.4448,19.1733,.2761;19.6728,19.8953,.2176;-.1331,16.5471,-1.4438;6.6744,17.3054,-1.2958;13.0209,17.3485,-1.4677;1.3786,14.1639,-1.5815;10.427,15.1191,-1.3788;16.6217,13.2459,-1.3005;1.1486,9.7439,-1.3515;6.9071,8.8397,-1.5874;13.5387,9.8632,-1.4776;4.0939,8.7105,-1.5443;10.4353,8.6939,-1.4695;17.8862,6.7896,-1.2735;-1.7752,2.6331,-1.5811;5.5382,2.6313,-1.5332;13.9385,2.6186,-1.3664;1.2842,1.4719,-1.4524;8.7717,1.5263,-1.3872;16.5656,.2538,-1.6248;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6197962</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6314244</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299940</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6246340</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6173107</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316813</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6188440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6200341</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288136</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6184512</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6178005</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293830</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6181804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6177645</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6181441</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6178667</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298356</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.617853</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.083757101550e-2 -3.274074959194e-2 -7.640485737865e-3 -5.683146667772e-2 9.988297764901e-4 -5.849675372063e-3 -2.258446574760e-2 3.958580302741e-2 1.171543294342e-2 2.351025313436e-2 2.151596315312e-3 -5.296740874165e-3 2.300837257470e-2 -6.664604108519e-2 2.830620019588e-2 2.291463743745e-3 4.098816039244e-2 -4.794931046522e-2 -3.918538346205e-2 -2.980980615376e-2 -2.989306962897e-2 5.313658798584e-2 -3.893757625736e-2 -8.912796750038e-3 1.057601885903e-1 -5.608471278636e-2 -3.357054039733e-3 -2.513519567896e-2 -2.011823683730e-2 1.538266488358e-4 -1.039022946980e-2 2.856889245457e-2 7.220882183403e-3 -4.315326232036e-2 4.374637959910e-3 1.815804397254e-2 3.960472449952e-2 6.614217480360e-2 -1.458567862875e-3 -7.881063084240e-2 -1.483410743026e-2 -1.813334350231e-2 -1.909813853934e-2 -2.086915585547e-2 -2.239893820014e-2 -5.216595826963e-2 -6.024915698176e-2 -1.364468165925e-2 4.296878105097e-3 5.966449693345e-2 
3.452347773157e-3 4.342705358709e-2 5.017373894697e-2 -5.815185222086e-3 2.731602149758e-2 -1.518236070757e-2 3.795908233724e-3 7.551602686665e-2 1.689134454447e-2 -6.189644765575e-3 6.834670819504e-2 3.700594504102e-2 -1.728210396624e-2 -9.988754485783e-2 1.523028232473e-2 8.612662112668e-3 -4.486720960300e-2 -6.242128787755e-3 -1.015737952586e-2 5.186258509173e-2 4.564012576821e-2 6.338396039651e-4 4.460711481946e-2 -5.752547231804e-3 -1.948412971340e-2 -3.103210208142e-4 -3.590588076017e-2 1.458416638730e-4 -6.524073034659e-2 1.111613810614e-2 2.586684299022e-2 2.663171294651e-2 -5.292637247178e-2 -3.011485505732e-3 3.340772686557e-3 4.290894066858e-2 -1.322049135336e-2 -6.842604504393e-3 -1.251077433006e-3 -5.747693925226e-2 7.825403567791e-2 3.016237178675e-2 1.103800350438e-2 -6.378436792438e-2 -6.941600598377e-2 -4.584037346536e-3 3.143715616199e-2 5.489595898664e-2 -3.461019508861e-2 -3.604969806378e-4 2.684376812506e-2 -5.063636831993e-3 2.700113394147e-2 -2.581725561112e-2 1.094441953457e-3 
4.212064952284e-2 3.288454145430e-3 5.855150577366e-3 -7.233667423998e-2 1.170583901875e-2 -2.875863263422e-2 1.026604693243e-1 -2.250361554007e-3 -4.289282960813e-3 -3.044499525864e-3 2.274021282886e-2 1.616952184951e-2 4.785984510802e-2 2.426001160191e-2 -3.181871239468e-2 -6.370055954234e-2 -2.687896994583e-2 -4.244695882619e-3 1.082578291211e-3 1.894120163377e-2 -6.088117946074e-3 -7.492761108753e-2 1.690205176746e-2 -7.547912936752e-3 4.071032391400e-2 -2.574930529004e-2 -1.346278599017e-2 -2.090527158428e-3 5.794243378574e-2 2.534865743536e-2 9.434665941643e-2 -1.262733920428e-2 -1.271293614317e-2 -3.108448988124e-3 2.533343418624e-2 1.077083720764e-2 1.686155631954e-2 -4.666385386177e-3 -2.055428330236e-2 -3.565012478147e-3 5.339155115855e-2 3.211962142091e-2 2.661120926418e-2 -3.631633296983e-2 1.662177502469e-2 -3.450093447436e-2 3.539406094380e-2 1.392500481648e-3 -3.523394313504e-2 -2.477880954551e-2 2.427903988350e-2 -6.023665957656e-2 -6.054080743971e-2 1.038739409783e-2 2.849622542003e-2 
3.821693426709e-2 4.772047031573e-4 -7.785828312534e-2 -5.269164701842e-2 -1.803701583756e-2 6.030698546048e-2 3.214969938153e-2 -6.554671231344e-3 1.778849931175e-2 -6.767902531359e-2 1.709769333537e-3 -2.043311304482e-2 4.390600315633e-2 1.578107251138e-2 -3.987693465686e-2 -2.071415013463e-2 -7.505050865840e-3 8.050158474026e-2 7.230508135891e-3 3.063647070323e-3 -1.084451423508e-3 3.452521952683e-2 2.775887613956e-2 -1.617859361063e-2 7.964061640578e-2 -1.007696619623e-2 -3.979810394577e-3 -3.149566739753e-2 9.126705958648e-3 -7.967526098628e-2 3.370223594153e-2 -7.118369363482e-3 5.555962436427e-2 1.867111892923e-2 1.606113643645e-2 3.293978412741e-2 4.476126875502e-2 -6.670872304052e-3 5.993297953032e-2 8.264558952067e-3 -1.310967378065e-2 -7.464254295095e-2 -5.672382304632e-2 -5.976958638106e-5 -1.780777529010e-2 -2.512131275304e-2 -1.641003409367e-2 -7.290848328784e-2 4.795653658459e-2 2.081994746991e-2 -1.379045866007e-2 -4.498469992367e-2 -1.185426114662e-2 -2.259986925345e-3 2.554713142200e-2 
-8.993462591006e-3 -1.446134103442e-2 -5.365516156929e-2 1.560709704308e-2 -1.385624429560e-2 4.052840662907e-2 1.399353193122e-2 4.051655580090e-2 -3.991781021845e-2 -1.796616528524e-2 4.769664245214e-3 5.430868844553e-2 -1.280972468860e-2 3.245256479063e-2 -2.855223804420e-3 -2.034289357128e-2 -8.507435933019e-3 2.151982991510e-2 -1.945917054348e-2 4.680808719242e-2 -4.147022716177e-2 -6.458401956322e-3 -9.520308803367e-2 9.227667666981e-2 -1.721296410862e-3 -4.164123663790e-2 4.373360194499e-2 -5.564067779269e-2 5.199374745893e-3 -3.530126047871e-2 -2.387607449439e-2 1.725068574915e-2 3.777762499265e-2 4.904849600987e-3 -6.119337124231e-3 5.427032990932e-2 1.584534852365e-2 8.687256485231e-2 -2.857230436884e-2 3.019180626673e-2 -6.665438330620e-2 8.266332234302e-3 1.907601085133e-2 8.328732776343e-2 -5.075407682809e-2 -5.445006016456e-3 2.597914169648e-2 5.829931616691e-2 1.452708498398e-2 2.107877138159e-2 2.938603917238e-2 -1.887090991905e-2 -2.647413742266e-2 1.277159762484e-2 -1.147420028931e-2 
-1.976746611353e-4 -2.795272266333e-2 -2.217935334376e-2 7.369301856696e-2 -2.785371689893e-2 -2.205615160636e-2 -2.936957037170e-2 -1.352224435286e-3 -2.480008469555e-2 2.133609122441e-2 -2.209495603705e-2 6.709372190583e-3 -1.177289223892e-1 6.900145869247e-2 1.340959022733e-2 7.498811147519e-2 2.840697443217e-2 1.569088445980e-2 1.178254351244e-1 -5.359919449882e-2 -1.641654370761e-2 4.141949593148e-3 -1.469875551329e-2 -1.469390681645e-2 -3.339929926977e-2 4.436799886109e-2 2.118906745951e-2 -3.696975865627e-2 3.508196941859e-2 -1.051911671324e-2 9.944922359891e-2 3.385850926700e-2 1.630588997485e-2 -9.909000215968e-2 -5.789393094825e-2 1.618260939337e-2 7.186557425396e-2 5.026919916257e-2 4.135804415385e-2 -1.115313535775e-1 6.891268290745e-2 -1.938107888971e-2 8.679691390490e-2 -7.183019682271e-2 2.609046887484e-2 -1.354229794096e-1 5.991961782861e-2 -2.427202857047e-3 5.757089328653e-2 -6.167252417796e-2 4.246314666984e-2 -4.015260911856e-2 -1.146070603632e-3 1.539034496457e-2 -7.887365529109e-2 
-1.124684746612e-3 3.682380366855e-2 1.843074357658e-2 7.366632421275e-2 1.870010255819e-3 -3.412115567995e-3 1.618394925795e-2 1.599076459918e-2 -5.108342281952e-2 -4.519785316180e-2 2.023058393309e-2 1.069560886072e-1 -1.077763178318e-1 2.643236935026e-2 1.375704324758e-2 4.088253636600e-2 -1.793947473115e-2 -1.789740363731e-2 -6.234704034715e-2 -9.982840490124e-3 7.229624851003e-2 -1.138600043580e-2 -7.481990153597e-4 1.738398276321e-2 -1.191801746057e-1 -3.258462556395e-2 -8.706965406528e-2 3.978729269553e-2 -1.841217106456e-2 -3.844783663527e-2 4.744668088493e-3 -1.977056813582e-2 -3.107349721720e-2 -9.856619162096e-3 -2.652025654752e-2 3.634462856049e-2 -9.079459386217e-2 -8.346053166601e-3 -7.439709994600e-2 7.193132284329e-2 2.192138221557e-3 7.677187794427e-2 -4.310156868143e-3 -1.613844260365e-2 -2.928401668655e-2 4.201326758785e-2 -1.332074510936e-2 -1.664942346607e-3 -2.518127750095e-3 -9.296958891061e-3 5.224852215430e-3 -8.964037635327e-3 -1.388525398679e-2 2.318971363718e-2 2.877711662877e-2 
-8.559122533308e-3 -5.017041250832e-2 -2.183120301926e-3 -4.494978088979e-3 -5.710265261018e-2 5.605936931030e-3 3.980151957466e-3 3.271273492372e-2 -2.491586268226e-2 2.726043757131e-2 6.742024639827e-2 3.801034794250e-3 1.656275159335e-2 -2.770407758835e-2 -5.675432380084e-2 -2.416909732646e-2 8.774134812545e-4 -3.546479118838e-2 7.565219864611e-3 -2.169547792635e-2 -4.350440645500e-2 -3.185029608969e-2 -3.333568726751e-2 6.469374006315e-3 -2.753598358123e-3 2.237535612608e-2 -9.722056489036e-3 -1.227831662911e-2 6.073042713535e-3 -4.546439278648e-2 3.962666605219e-2 1.036450992580e-2 -1.186870932077e-2 1.991435659813e-2 9.878246996476e-4 3.246103132164e-2 1.118007150605e-2 -2.760277920646e-2 2.701126240997e-2 -1.112358449694e-2 3.421235724192e-2 -5.702229381000e-2 3.047565386497e-3 -2.671904908911e-2 8.099659697205e-3 -2.058209900759e-2 -2.800200868811e-2 4.659896200272e-4 1.483701557844e-2 6.556560485049e-2 -5.189559310138e-2 -1.714813663468e-2 -3.668379656165e-3 2.788386912196e-2 1.310636703778e-2 
-8.542424263003e-3 -2.755689767290e-2 -7.288264706291e-3 6.444477987418e-2 4.284853122132e-2 -1.668727690695e-3 -3.401899057613e-3 -9.451379024163e-3 -2.906211647158e-3 -4.858660222746e-2 -1.037085136236e-2 8.879431005676e-3 3.110621975710e-2 2.882351802041e-2 1.888018863310e-2 5.345704852775e-3 -3.477566356797e-2 -6.854353294865e-3 -1.225878456522e-2 5.464901047475e-2 -1.085881786681e-3 3.722615564272e-2 7.421896640325e-3 -2.893130764865e-2 -5.472316847769e-2 9.662295630552e-3 2.390616927057e-3 -1.177473606520e-2 1.938256293944e-2 3.280069620412e-3 -2.735353643649e-2 7.163229140968e-2 8.926598646898e-3 4.846351045331e-3 4.093846609801e-2 1.878688394738e-2 3.956934561270e-2 4.602771694083e-2 1.988553630946e-2 -3.038599863133e-2 6.837953595959e-3 8.303664803084e-3 -9.554429155467e-2 -8.458234293488e-2 4.368989131797e-2 -2.845281603536e-2 3.958728683790e-2 4.146586975853e-3 1.801475157673e-2 -3.013914784166e-2 -1.780175834862e-2 1.047674127122e-1 -1.674768721614e-2 3.787957384276e-2 -6.415616335744e-2 
-3.984681405613e-2 1.322264735971e-2 -2.529906340576e-2 -1.451738242997e-2 2.912249352599e-2 -9.588296200585e-3 -2.670200209867e-4 1.318375730922e-2 9.219801857273e-2 3.183314218129e-2 3.735318329005e-2 -5.431641488687e-2 -6.246135757485e-2 9.105572237463e-4 4.357626357690e-2 1.476875178327e-2 2.283727143149e-2 8.594300835901e-3 3.435494127733e-2 1.475504325938e-2 4.508827930219e-2 8.927406650873e-3 1.153142577919e-2 -1.383629931752e-2 1.128318526986e-2 1.088106774992e-2 -5.655283075536e-2 -1.671382358379e-2 -2.633781975361e-2 1.409331280464e-2 -5.820189402009e-3 -1.645125352576e-2 -1.892635790442e-2 -5.139112254567e-3 -2.871832755820e-4 -1.348774291699e-2 -2.055835541410e-2 -6.658997630893e-3 -1.076727556729e-2 -1.840078505395e-2 1.564351740649e-2 2.998656920561e-2 5.108971318918e-2 9.632477740672e-3 1.550454858626e-2 -1.096631241608e-2 -3.194610422592e-3 -7.329358097423e-2 -5.526818400511e-2 3.244083474885e-2 8.032658058997e-3 -1.172303186342e-2 1.629394646156e-2 8.483681015959e-3 -5.169747100398e-2 
-3.380688252219e-2 2.028507230477e-2 2.428437022620e-3 -6.127803191101e-3 -2.603287252640e-3 8.022566205967e-3 2.826198419437e-2 -1.500735424258e-2 4.723799939631e-2 -5.126120799300e-2 -5.546978002004e-3 -1.038611510985e-2 -3.777463338240e-2 -8.767165580886e-3 3.450256826641e-2 2.236999593046e-2 -1.289098052348e-2 2.151149508024e-2 -2.014658217650e-2 9.625366646039e-3 5.387974772672e-3 3.227718641715e-2 3.226793075610e-2 -9.762902757393e-3 3.702224240078e-2 3.571711334404e-3 -1.814341126580e-2 -2.427874134997e-2 1.315726266656e-2 -1.002366479433e-2 2.222420846307e-2 1.912404737785e-2 -1.632817791441e-2 -2.820675120374e-2 -4.651932821051e-3 2.257671663602e-2 1.178038535932e-2 -6.834904742043e-4 1.344922083693e-2 -4.674576714558e-2 -1.699867877279e-2 1.723502727655e-2 3.467984064271e-2 1.121937789705e-3 -2.812919426742e-2 9.789634444127e-3 1.895021081648e-2 -1.304975736381e-2 5.867535666283e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.828041366232e-3 1.492760995702e-1 1.587573533943e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.354229794096e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.776580987238e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.354229794096e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016478137451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949019069824e-1 5.088744703284e-1 4.653402947603e-1 7.513759857778e-1 4.553125974890e-1 5.003552628779e-1 1.882712400198e-1 4.881820491585e-1 4.897159641810e-2 3.171810236314e-2 6.466545334510e-3 3.116310388480e-2 4.554498205605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022208953354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027418650284e-1 5.037274972566e-1 4.686301695546e-1 7.631974568474e-1 4.576584998750e-1 4.727892435550e-1 1.832593078897e-1 5.077614842921e-1 4.627060607468e-2 2.656019076585e-2 5.701562784493e-3 3.507870946008e-2 4.883235997008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988918161689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907878777288e-1 5.850231635959e-1 3.938231134242e-1 5.794464723424e-1 4.018247949111e-1 5.351773102418e-1 3.056477541655e-1 5.085970553191e-1 4.952564766442e-2 6.440766786637e-2 6.201691043972e-2 5.658468883379e-2 5.605570515580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033225671764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162613432337e-1 4.985571450166e-1 4.706583761654e-1 7.516730253032e-1 4.935596521409e-1 4.930750637439e-1 1.955600453720e-1 4.547279314773e-1 4.797329022004e-2 2.830694636630e-2 1.253602243290e-2 2.577767031029e-2 4.455915998115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012958136819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952107232171e-1 5.088188903135e-1 4.544227744675e-1 7.578584656921e-1 4.581267737722e-1 5.024176615567e-1 1.880100827677e-1 4.875134976866e-1 4.762448103522e-2 3.066095553233e-2 6.387441659214e-3 2.938978793547e-2 4.651660118346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996074348267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994867232198e-1 5.817705850022e-1 4.020293457358e-1 5.932706478412e-1 3.961273060147e-1 4.887528499644e-1 2.928182694867e-1 5.568612815095e-1 5.647419620354e-2 5.608291181383e-2 6.013446145738e-2 6.254110238659e-2 4.972466763088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983474926974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974272359217e-1 5.839767874707e-1 3.975994549653e-1 5.829174861513e-1 3.881270827655e-1 4.997598401329e-1 2.873788094259e-1 5.640333913243e-1 5.331688040786e-2 4.993113672344e-2 6.464984823990e-2 6.423549726324e-2 5.012147618225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017062475540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908589616677e-1 5.102532149533e-1 4.582606652875e-1 7.590224116200e-1 4.600720158400e-1 4.963322645566e-1 1.918689818860e-1 4.864988452830e-1 4.763900883707e-2 3.150872504882e-2 7.165878597161e-3 3.069960860379e-2 4.688189335916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989116158820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802497159778e-1 5.177158221043e-1 4.564624244499e-1 7.517579865874e-1 4.333117153048e-1 4.959941985662e-1 1.804986995989e-1 5.107666735610e-1 4.708383627554e-2 3.067002612386e-2 3.737033914206e-3 3.417671053680e-2 4.669131581921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998990457019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.756338828029e-1 5.204300967586e-1 4.430887932401e-1 7.521351522630e-1 4.532170397065e-1 5.041520277112e-1 1.803095983476e-1 5.020787659873e-1 4.667262385152e-2 3.509036301983e-2 3.411507793126e-3 3.428466284249e-2 4.848594269501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008659339565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955313870967e-1 5.097346942772e-1 4.291325732676e-1 7.462641347335e-1 4.730859027858e-1 5.154185422453e-1 1.895229773507e-1 4.841722358322e-1 4.645614356099e-2 3.479702085705e-2 6.755128840723e-3 2.875299798195e-2 4.903560073581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974935293177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914412755865e-1 5.842702356605e-1 4.064930646593e-1 5.711199578133e-1 3.827379837213e-1 5.395665304327e-1 2.989136642479e-1 5.219373503136e-1 4.950943564917e-2 5.726999040475e-2 6.778285761996e-2 5.299940151658e-2 5.089354555120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019811058609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966407720696e-1 5.069495558553e-1 4.605768696522e-1 7.688136695776e-1 4.517563048610e-1 5.008244660687e-1 1.799512605135e-1 4.922764524196e-1 4.840434501114e-2 3.217121644919e-2 4.076599868799e-3 3.042240009871e-2 4.694714616408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019578095135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000915719198e-1 5.054968236132e-1 4.664549389965e-1 7.590750899556e-1 4.606315357170e-1 4.747600342581e-1 1.836265426142e-1 5.075405569200e-1 4.532203420461e-2 2.703808190538e-2 5.201513302936e-3 3.565191004347e-2 4.868746168457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995466569895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925074563165e-1 5.830073024517e-1 3.944705983565e-1 5.927192216845e-1 4.076456264985e-1 5.336848123410e-1 3.038182270804e-1 4.989963156437e-1 5.047299874854e-2 6.315253100019e-2 5.988951342609e-2 5.817025788032e-2 5.693170846684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033909478229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.132824880709e-1 4.994711760778e-1 4.658123671717e-1 7.573440448328e-1 4.791122575376e-1 4.978087404955e-1 1.957703523640e-1 4.647302441755e-1 4.798070321654e-2 3.003321998380e-2 1.083694208951e-2 2.552995632899e-2 4.619698588417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012830424429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952469932645e-1 5.098040480887e-1 4.536306783605e-1 7.548228394403e-1 4.671449008275e-1 5.060687939223e-1 1.848500381100e-1 4.801022733343e-1 4.734948332681e-2 3.303868483568e-2 5.816617585702e-3 2.841188396003e-2 4.654318937256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992202151197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962521386669e-1 5.833400503569e-1 3.878280694639e-1 6.013875854875e-1 3.972022546930e-1 4.973965212115e-1 2.912958110091e-1 5.528916566060e-1 5.841619567309e-2 5.926455791502e-2 5.603650679041e-2 6.047120108362e-2 5.041960223978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978640220480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953182873725e-1 5.848695192045e-1 4.086736337302e-1 5.623900190013e-1 3.928265174320e-1 4.993388698524e-1 2.969471386199e-1 5.583434069103e-1 5.101247903987e-2 4.632557814492e-2 6.948723157144e-2 6.460967152031e-2 4.849786808060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012870301939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908359066889e-1 5.109949365593e-1 4.625276102026e-1 7.486612803563e-1 4.670021026887e-1 4.963587714698e-1 1.969033098747e-1 4.780619810735e-1 4.766000306257e-2 3.059870763424e-2 8.393839870540e-3 2.914078955011e-2 4.573106290758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998257482634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782376076860e-1 5.187850030824e-1 4.479306284289e-1 7.602616774305e-1 4.451404115113e-1 5.063575580695e-1 1.747910512160e-1 5.025253882933e-1 4.803219440465e-2 3.248703380746e-2 2.045602495231e-3 3.477088730665e-2 4.689243890229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999633836461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827135788644e-1 5.162847878247e-1 4.449308979391e-1 7.548207465988e-1 4.506878701241e-1 4.991463552043e-1 1.796962204377e-1 5.057577996921e-1 4.556393486194e-2 3.330204917259e-2 3.237622126931e-3 3.476226104726e-2 4.872971256663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994404348388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785447221704e-1 5.194769467615e-1 4.390550194620e-1 7.480074530386e-1 4.483058585702e-1 5.045656628116e-1 1.810214193663e-1 5.079407425863e-1 4.548954893059e-2 3.312922423724e-2 3.072855279722e-3 3.561719977417e-2 5.017769539927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016172761351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950276040323e-1 5.097143638626e-1 4.526151398283e-1 7.548044689371e-1 4.888625257546e-1 5.021103289777e-1 1.881223931822e-1 4.649932096676e-1 4.660658423844e-2 3.210964141143e-2 8.197610990042e-3 2.662424701639e-2 4.638464345253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011006138084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973710683171e-1 5.082260897027e-1 4.514237830515e-1 7.393350027153e-1 4.721681477146e-1 5.016970172045e-1 1.944456174785e-1 4.837011176167e-1 4.665187411881e-2 3.415704182394e-2 7.351208923837e-3 2.728709921367e-2 4.719107020300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024018611546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984142628616e-1 5.056718960176e-1 4.656162475339e-1 7.737001416405e-1 4.548063591748e-1 4.780489576156e-1 1.787177706393e-1 5.069207143182e-1 4.661106568182e-2 2.648915982855e-2 5.020681250282e-3 3.492838122863e-2 4.907297375466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986152999691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932147712691e-1 5.877090874123e-1 3.851839413525e-1 5.609446688258e-1 4.248196744368e-1 5.444582327113e-1 2.999873116969e-1 5.074421642291e-1 4.703300830537e-2 6.417982194405e-2 6.850962120350e-2 4.991470163320e-2 5.275599467075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974699760299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.872769627698e-1 5.898951959083e-1 3.993114554160e-1 5.946661160756e-1 3.650159271534e-1 5.433426133388e-1 2.850244358101e-1 5.300165127884e-1 5.257051429578e-2 5.415478423813e-2 5.420085831909e-2 6.615108860161e-2 5.307329558410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982698472252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986234279649e-1 5.803511692824e-1 4.053031495201e-1 5.834398290226e-1 3.990641543174e-1 5.334715624203e-1 2.967274251943e-1 5.079706840935e-1 5.008215201132e-2 5.711384943116e-2 6.440851886587e-2 5.457026875944e-2 5.157228136881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990835571762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950322188464e-1 5.814388513128e-1 3.969699029227e-1 5.881177338336e-1 4.062976103349e-1 5.328650354956e-1 3.006190147258e-1 5.050754066039e-1 5.024208212149e-2 6.436907756273e-2 6.066945081044e-2 5.439999307267e-2 5.473919411921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032791708217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.165199087414e-1 4.968671881993e-1 4.635766804238e-1 7.802104772735e-1 4.638957306939e-1 4.770119542515e-1 1.733860459865e-1 5.013921399473e-1 4.703685811602e-2 2.679104073609e-2 5.888844351581e-3 3.191751037259e-2 4.829732912360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000178714215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767381024904e-1 5.172964184872e-1 4.473681666491e-1 7.547777285612e-1 4.462957636852e-1 4.976413284507e-1 1.824578992518e-1 5.086771791116e-1 4.640527415307e-2 3.402758739709e-2 2.548777339671e-3 3.774864816226e-2 4.819584047533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994576147247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794632906802e-1 5.173384983416e-1 4.572784109692e-1 7.474450293607e-1 4.370647185242e-1 4.944575890651e-1 1.849805000520e-1 5.103772300570e-1 4.696455090310e-2 3.217751458882e-2 4.250177619624e-3 3.590647447718e-2 4.687216260844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012187363542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937295392555e-1 5.095319597258e-1 4.409215417027e-1 7.569216358080e-1 4.708321187424e-1 5.150168865177e-1 1.842773784509e-1 4.775842956492e-1 4.955400267430e-2 3.493634602015e-2 5.344797506588e-3 2.773392122003e-2 4.580294026901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009848619484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976049592811e-1 5.080026457639e-1 4.425760263031e-1 7.597177820973e-1 4.625690265343e-1 5.146430228508e-1 1.795160625351e-1 4.829010746231e-1 4.985065732510e-2 3.361528337926e-2 4.701335718481e-3 2.865124485221e-2 4.549949822000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973914009127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913168894655e-1 5.860451823082e-1 4.032378235800e-1 5.761877599669e-1 3.826538494415e-1 5.371313651683e-1 2.956342887620e-1 5.240416601970e-1 5.070054835753e-2 5.662138412283e-2 6.424895109524e-2 5.516745353855e-2 5.092685312323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995568711415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818513440414e-1 5.154940853124e-1 4.627679382711e-1 7.509008701301e-1 4.472634806066e-1 4.912843572699e-1 1.874836639786e-1 4.936680576769e-1 4.803190231927e-2 3.402102143302e-2 5.048197350568e-3 3.254380901723e-2 4.520998400735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997064477270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838389601538e-1 5.147882667236e-1 4.505366409373e-1 7.593452562905e-1 4.550825274972e-1 4.923163405147e-1 1.807354413878e-1 4.978309346707e-1 4.630416112911e-2 3.160893201151e-2 4.492402486883e-3 3.347845078433e-2 4.670616268282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000214312829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801424115731e-1 5.176677313504e-1 4.490319552082e-1 7.596446384407e-1 4.587028876642e-1 4.979386522708e-1 1.764381679954e-1 4.959284897836e-1 4.630104309160e-2 3.416654774444e-2 2.796958154586e-3 3.364157227177e-2 4.781325727992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996351890439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837571282836e-1 5.162897303447e-1 4.565946681955e-1 7.641415878824e-1 4.448906735386e-1 4.948760214032e-1 1.717335454714e-1 5.004003926539e-1 4.751615462352e-2 3.486229188686e-2 1.990336512206e-3 3.275362462216e-2 4.654573502142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000466892461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822694377155e-1 5.150195320932e-1 4.526270117431e-1 7.644873718547e-1 4.469732867741e-1 4.924423604579e-1 1.769694895086e-1 5.047439980051e-1 4.591559159039e-2 3.423699271595e-2 3.379017611203e-3 3.362604042302e-2 4.777676196806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998271341709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876641093520e-1 5.135961536548e-1 4.521796680621e-1 7.655543712960e-1 4.537144820040e-1 5.028208723764e-1 1.678937949779e-1 4.914411103306e-1 4.843088556378e-2 3.505562221527e-2 2.786714424260e-3 3.213481338317e-2 4.499874406862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000862839235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878281089206e-1 5.131230475214e-1 4.490339982255e-1 7.712553959408e-1 4.559471736029e-1 5.038647063217e-1 1.676817673492e-1 4.893727620104e-1 4.839813464343e-2 3.544743787432e-2 2.042930440882e-3 3.167807464084e-2 4.518930174265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992020509510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804964497051e-1 5.167534763557e-1 4.522688828222e-1 7.465782693702e-1 4.471000006121e-1 5.016929758860e-1 1.887255368716e-1 4.934388278097e-1 4.880430392873e-2 3.549729139693e-2 3.735471265622e-3 3.144926702778e-2 4.547975645798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013111069927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933423252342e-1 5.093613413137e-1 4.814277942525e-1 7.415525194549e-1 4.412063846797e-1 4.633635318545e-1 1.995520164901e-1 5.214096710432e-1 4.546173167179e-2 2.474855412579e-2 8.228184295489e-3 3.555141005375e-2 4.790560545729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999728517291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783019469997e-1 5.179502750137e-1 4.459799522559e-1 7.597648924645e-1 4.467286864518e-1 5.024414193306e-1 1.767141617079e-1 5.053828332993e-1 4.723473092132e-2 3.347772153704e-2 2.481712292965e-3 3.578046067594e-2 4.748972434057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993229595932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808408098190e-1 5.183390449045e-1 4.483860048878e-1 7.458495325355e-1 4.487794821158e-1 4.990023877331e-1 1.839462972649e-1 5.039409252428e-1 4.698056846742e-2 3.290479526882e-2 4.324107336129e-3 3.269935014183e-2 4.723629021442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014670603854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989648901534e-1 5.056183361669e-1 4.943913978334e-1 7.365592313625e-1 4.480232409401e-1 4.519333032247e-1 2.032918631112e-1 5.144597238296e-1 4.494529540744e-2 2.458183125115e-2 9.805559404514e-3 3.489666459931e-2 4.719926656939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995080658757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763026788503e-1 5.188271123961e-1 4.487456706453e-1 7.422827529044e-1 4.419643784514e-1 5.057838684593e-1 1.918390231128e-1 5.022687349991e-1 4.851983358486e-2 3.550940670038e-2 4.516482258519e-3 3.265798907488e-2 4.586272731932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991676100826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760900920354e-1 5.214492180431e-1 4.403720971636e-1 7.495965220035e-1 4.418527499369e-1 5.066339266127e-1 1.783376436524e-1 5.121867333791e-1 4.775464604825e-2 3.285010054970e-2 2.603603325161e-3 3.385754884267e-2 4.809121923375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998205274498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749713465361e-1 5.205301858950e-1 4.493420443504e-1 7.511626360874e-1 4.375279968140e-1 5.015509042226e-1 1.794152574787e-1 5.144723535823e-1 4.733632131202e-2 3.255569704295e-2 2.543088576834e-3 3.865910022200e-2 4.813834237805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024820830787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.068861778132e-1 5.000472286705e-1 4.822184297941e-1 7.687652447864e-1 4.530314786801e-1 4.621871714659e-1 1.826990095059e-1 5.070271809041e-1 4.561822545018e-2 2.583142741772e-2 7.712000608386e-3 3.534158712413e-2 4.745566856685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996520669045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796537092745e-1 5.178188590765e-1 4.492318591141e-1 7.584545549296e-1 4.463302083098e-1 4.998224370524e-1 1.788927446503e-1 5.032130936715e-1 4.678231111473e-2 3.392786101099e-2 2.588527943375e-3 3.238765702751e-2 4.741684587033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995518448922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831539241011e-1 5.162813918058e-1 4.479407118474e-1 7.588213815567e-1 4.490444042056e-1 5.019968960262e-1 1.765042203992e-1 4.995103808548e-1 4.762921227533e-2 3.357660086154e-2 3.220808124680e-3 3.135075431949e-2 4.648776254372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003195417698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836646055147e-1 5.152632582372e-1 4.547155933371e-1 7.517911830379e-1 4.465474022144e-1 4.993253144747e-1 1.795874574396e-1 5.038774743977e-1 4.820108148692e-2 3.307348064195e-2 3.681468742881e-3 3.688830881171e-2 4.657878936106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021950648887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024194632970e-1 5.038574636602e-1 4.917350292863e-1 7.522350984647e-1 4.534077702632e-1 4.549174323892e-1 1.933078345884e-1 5.093433149173e-1 4.486847930280e-2 2.427274736354e-2 8.862268270800e-3 3.531016432059e-2 4.741358276295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995182539909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815727763359e-1 5.165229378588e-1 4.517607726318e-1 7.543540069253e-1 4.457279674939e-1 5.017469092606e-1 1.797661396010e-1 4.992953007281e-1 4.812535992045e-2 3.467782660376e-2 3.355630543680e-3 3.207170789262e-2 4.620520411327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995313011151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831464276063e-1 5.167726774193e-1 4.496163436109e-1 7.634937755182e-1 4.520855472015e-1 4.980050550079e-1 1.701740671357e-1 5.005140450681e-1 4.670496124699e-2 3.276181853200e-2 2.104817981574e-3 3.245308561112e-2 4.748038921142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993112995372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791618917255e-1 5.186118653960e-1 4.511659916993e-1 7.529814647875e-1 4.492477278449e-1 4.949854176199e-1 1.807073565812e-1 5.024183682259e-1 4.730973574133e-2 3.222610170730e-2 3.905397548907e-3 3.376023985168e-2 4.663143664218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995884379253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803100749948e-1 5.167138306933e-1 4.660657964294e-1 7.458752570858e-1 4.466056501798e-1 4.861401817634e-1 1.915949182897e-1 4.963263224911e-1 4.777762023662e-2 3.384720672452e-2 6.121424032337e-3 3.330308806819e-2 4.520300826402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011646618321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927025510892e-1 5.094175666840e-1 4.780998331683e-1 7.509743404035e-1 4.496722326100e-1 4.639628111139e-1 1.926056428431e-1 5.134467716377e-1 4.504182081209e-2 2.574692696653e-2 7.886769869486e-3 3.416178194233e-2 4.792756918108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996214760984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811888523650e-1 5.170901118823e-1 4.470001910001e-1 7.507559163391e-1 4.537045393372e-1 5.042876001441e-1 1.810572721016e-1 4.963222537033e-1 4.765743696418e-2 3.429549932647e-2 3.824006490019e-3 3.308065571802e-2 4.595042561262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997114792022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824174340202e-1 5.166818321621e-1 4.480036660741e-1 7.691250187989e-1 4.513274868346e-1 5.024168591722e-1 1.689835386458e-1 4.963459549114e-1 4.831444374557e-2 3.357882383988e-2 1.997737745035e-3 3.170042807794e-2 4.622156799438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001666056695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773066891079e-1 5.191419783641e-1 4.553860091246e-1 7.561733089098e-1 4.505946463313e-1 4.906067414655e-1 1.829597721982e-1 5.023897974012e-1 4.601769449658e-2 3.535728725508e-2 3.867458935600e-3 3.400960673501e-2 4.785506637018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003745976829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845711095102e-1 5.146590720415e-1 4.532023392680e-1 7.579544540082e-1 4.545185730899e-1 4.923206245965e-1 1.785530656452e-1 5.011998618049e-1 4.621844927576e-2 3.295982028328e-2 3.782994779569e-3 3.629898947286e-2 4.750662305261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995134902941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775885305736e-1 5.186748967218e-1 4.448473779345e-1 7.507360758723e-1 4.396753531242e-1 5.073476566530e-1 1.817052964165e-1 5.071185210663e-1 4.820921351586e-2 3.413056069018e-2 2.987587204191e-3 3.543535631966e-2 4.667847684915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017062965794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975644129419e-1 5.074501238266e-1 4.399149794370e-1 7.614390631383e-1 4.722341517690e-1 5.121515969053e-1 1.847010122120e-1 4.794788412393e-1 4.824991934089e-2 3.425103432432e-2 5.451103542207e-3 2.697100807369e-2 4.720571904378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985442247187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897283720103e-1 5.870468268354e-1 3.870841145728e-1 5.848608987914e-1 3.894449244198e-1 5.496972498699e-1 2.942191997660e-1 5.200103158614e-1 5.187952248829e-2 5.992399340528e-2 6.099091948160e-2 5.684753277019e-2 5.370837691471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018645594182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934227879970e-1 5.090278516183e-1 4.872355192705e-1 7.442516596071e-1 4.502236274571e-1 4.595172631957e-1 1.989025609917e-1 5.115838064080e-1 4.513785495614e-2 2.440122149823e-2 8.728432791174e-3 3.861099085826e-2 4.760201753300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013203941240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909142980573e-1 5.128464362096e-1 4.698336815710e-1 7.659671156903e-1 4.341931273644e-1 4.757059826256e-1 1.719272116661e-1 5.264491582454e-1 4.691929210159e-2 2.606952462565e-2 4.018454946721e-3 3.872523100412e-2 4.963442713192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978177698866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939656345229e-1 5.864642464279e-1 3.790737833206e-1 5.797136043877e-1 3.957644909951e-1 5.499523998315e-1 2.921011526972e-1 5.211441180899e-1 5.018341854937e-2 6.085614121797e-2 6.396135981198e-2 5.167387614173e-2 5.332347287200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016033110244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959194278051e-1 5.075345993943e-1 4.452317735922e-1 7.568100778341e-1 4.794404023632e-1 5.065416568810e-1 1.909595181425e-1 4.732025465141e-1 4.668661981559e-2 3.389889821094e-2 6.989681758979e-3 2.595822312650e-2 4.685968480520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012051095637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931813185726e-1 5.088672722920e-1 4.622987038811e-1 7.600950877076e-1 4.591203683505e-1 4.959249653022e-1 1.873855522141e-1 4.839775918202e-1 4.829364792915e-2 3.078640079454e-2 7.684869852976e-3 2.880206388640e-2 4.563325303395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994996582854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785801484812e-1 5.188575495810e-1 4.409436908522e-1 7.523532248139e-1 4.534598320477e-1 5.026370815804e-1 1.775035171931e-1 5.055990226024e-1 4.590434076505e-2 3.302620667788e-2 2.918399113033e-3 3.411144776878e-2 4.910212137741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995974565470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797925546894e-1 5.175621837979e-1 4.411539655259e-1 7.539626434004e-1 4.600854578239e-1 5.022607846019e-1 1.791962532104e-1 4.986498110624e-1 4.553719365573e-2 3.327090076508e-2 3.867521718589e-3 3.240565917676e-2 4.822963604179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015002314335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997922919806e-1 5.073900647462e-1 4.619181720320e-1 7.514109099450e-1 4.604935370168e-1 5.082267055228e-1 1.844367644005e-1 4.786515885625e-1 4.968186512136e-2 3.520784956408e-2 5.562059524108e-3 2.731570436058e-2 4.491480155854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038873337397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114634930823e-1 5.037600272972e-1 4.798799947668e-1 7.601972449089e-1 4.991105702801e-1 4.881438610080e-1 1.866569636656e-1 4.492987763232e-1 4.826157925189e-2 2.887510070461e-2 1.311325820418e-2 2.451234458911e-2 4.560012331540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974593233993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969302853003e-1 5.874271754634e-1 4.191046846056e-1 5.489165614399e-1 3.964274246559e-1 5.058044397758e-1 2.888728652636e-1 5.552530956082e-1 4.974693770857e-2 4.261420497234e-2 7.164094846076e-2 6.413767079652e-2 4.771693994183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996538155359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976566171968e-1 5.829122930501e-1 3.760585193792e-1 6.082009487934e-1 4.071398192407e-1 5.112127402693e-1 2.879408412592e-1 5.404256177599e-1 6.103716997251e-2 6.633966328688e-2 5.005610259948e-2 5.753647448695e-2 5.002134806445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023908424714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024107865879e-1 5.053845765263e-1 4.603942467075e-1 7.607779011772e-1 4.557173789136e-1 5.058358683982e-1 1.774167501542e-1 4.911561526188e-1 4.947287450938e-2 3.455942166363e-2 3.296947201736e-3 3.005424376247e-2 4.743127649299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990011657670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011088438585e-1 5.799154738592e-1 4.085470358347e-1 5.950750284131e-1 3.773242389827e-1 5.324243000695e-1 2.959582054087e-1 5.214410264168e-1 5.271938352672e-2 5.448598305864e-2 5.727623096145e-2 6.007231088965e-2 5.366359639030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980007379023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901406571246e-1 5.875681109261e-1 3.825488038349e-1 5.542597340520e-1 4.238527081172e-1 5.428861045841e-1 3.064286402138e-1 5.071792938026e-1 4.656657292904e-2 6.500656514191e-2 6.882482188573e-2 5.092479187253e-2 5.382057453889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020185725609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002134168788e-1 5.053585716851e-1 4.616299962706e-1 7.683863545034e-1 4.529345199054e-1 4.806477007661e-1 1.782535243883e-1 5.100259851089e-1 4.643735002353e-2 2.709933227087e-2 4.901260585307e-3 3.523267266993e-2 4.906504055284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994529838082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794499565080e-1 5.170410269558e-1 4.570549339359e-1 7.529339692606e-1 4.417675758988e-1 4.943996720857e-1 1.809319052169e-1 5.062148661577e-1 4.748224031608e-2 3.056251404835e-2 3.701361063843e-3 3.650412783972e-2 4.648568879436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978324967068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886757458073e-1 5.896262972231e-1 3.898302598718e-1 5.547258920038e-1 4.187740188837e-1 5.461665622617e-1 2.953617949694e-1 5.166303526344e-1 4.686958188209e-2 6.023801005583e-2 6.950261445960e-2 4.947888824456e-2 5.244494877050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999242791516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.025399461841e-1 5.785169833737e-1 3.984882852289e-1 6.029567678359e-1 3.962339907660e-1 5.328648349028e-1 2.926783257333e-1 5.125283759225e-1 5.212488146143e-2 5.890322324300e-2 5.583389049212e-2 5.944959590231e-2 5.612369046993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019057118233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020880270568e-1 5.035751542757e-1 4.907693186816e-1 7.562823687300e-1 4.503432254627e-1 4.524557096896e-1 1.894100819546e-1 5.135929958523e-1 4.528300825784e-2 2.496381284083e-2 7.270605938193e-3 3.529107073684e-2 4.773173875624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995141113568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.857518627374e-1 5.152147242453e-1 4.532829490676e-1 7.528026888227e-1 4.488399324309e-1 4.938737542413e-1 1.790316970092e-1 5.037201108494e-1 4.663389681779e-2 3.161246229987e-2 3.872470808073e-3 3.356066069799e-2 4.694390354017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973755448644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853912742760e-1 5.923030160067e-1 4.026997543252e-1 5.569697202337e-1 3.935197492518e-1 5.402299448995e-1 2.976498363281e-1 5.269060940591e-1 4.830123221405e-2 5.725348995591e-2 6.835354429765e-2 5.323324273901e-2 5.094455005736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027595101533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024175935049e-1 5.081679982762e-1 4.344721444584e-1 7.725445914461e-1 5.073512117361e-1 5.193837572363e-1 1.731562101245e-1 4.502880670268e-1 4.889514394896e-2 3.210423749382e-2 9.374452682996e-3 2.311944080487e-2 4.632025279262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995295280418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783482386590e-1 5.177014746741e-1 4.563204655567e-1 7.462498376679e-1 4.398912696735e-1 5.060148638596e-1 1.854982209789e-1 4.987577460277e-1 4.984326280761e-2 3.594313229140e-2 3.017718496010e-3 3.236868733300e-2 4.534036239302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989927309083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785515426097e-1 5.184914270896e-1 4.491971935767e-1 7.520925968070e-1 4.438489470144e-1 5.027773182320e-1 1.773237365969e-1 5.043870965269e-1 4.755869853116e-2 3.308427941157e-2 3.136027148169e-3 3.310223578921e-2 4.637620974954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035451542402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190171457501e-1 4.965511614124e-1 4.785320269288e-1 7.467156605796e-1 4.849185320288e-1 4.832302073420e-1 2.038348227871e-1 4.633239671692e-1 4.772568006129e-2 2.576425280540e-2 1.379906456023e-2 2.765831299450e-2 4.438070798292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985078023850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823645500954e-1 5.885885843692e-1 3.884492343402e-1 5.867674832565e-1 3.937926465125e-1 5.377911928823e-1 3.028109002168e-1 5.153591017653e-1 5.077922830461e-2 6.297231929887e-2 5.802847143785e-2 5.956514182784e-2 5.780916954231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022151999902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047504695160e-1 5.033363866827e-1 4.716121746975e-1 7.627668620284e-1 4.589148026063e-1 4.706264213833e-1 1.829518513620e-1 5.052389616134e-1 4.591829490605e-2 2.683692820473e-2 5.602846894865e-3 3.499255262443e-2 4.860344738178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017071721848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994262089136e-1 5.051355113747e-1 4.679732646792e-1 7.524058220403e-1 4.489856111103e-1 4.913685311573e-1 1.946728254466e-1 4.950391351962e-1 4.783068670729e-2 3.043914908633e-2 6.637533161929e-3 3.140377628768e-2 4.575366668658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011349169893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932976632144e-1 5.087719607619e-1 4.620541163226e-1 7.525480501953e-1 4.488916070250e-1 4.918607767745e-1 1.963961037534e-1 4.942791079088e-1 4.782714841144e-2 3.022992123880e-2 7.842806090353e-3 3.130823131138e-2 4.604167688476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992704595064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.985641571934e-1 5.795120558987e-1 4.069167856182e-1 5.795346438006e-1 4.001100930677e-1 4.729435572710e-1 3.030698566002e-1 5.645578587648e-1 5.289496505450e-2 4.812183764875e-2 6.832684161601e-2 6.684645640192e-2 5.130548612772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995789192954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057988072525e-1 5.764056620858e-1 3.967113756021e-1 6.044423938711e-1 4.088629950799e-1 4.726208111389e-1 2.943924880912e-1 5.519395869700e-1 5.625285202795e-2 5.479101544956e-2 5.973773226238e-2 6.276630681524e-2 5.106716630694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008965162095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934764502318e-1 5.088719975474e-1 4.588419584712e-1 7.526881158410e-1 4.469502475229e-1 4.966474049880e-1 1.945197932688e-1 4.930764418090e-1 4.835231664578e-2 3.231078876990e-2 6.343714334193e-3 3.108131131727e-2 4.580462134742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014010609654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882443441331e-1 5.135783048522e-1 4.676782439842e-1 7.549342335749e-1 4.444743235613e-1 4.787203730888e-1 1.843928094425e-1 5.198318492900e-1 4.600300581979e-2 2.600626648714e-2 5.429081601860e-3 3.574049790146e-2 4.897727591694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998518009811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765840089332e-1 5.199438001578e-1 4.327799423006e-1 7.549720664982e-1 4.492103150595e-1 5.109355592474e-1 1.804639618254e-1 5.060196744224e-1 4.720093743417e-2 3.394726353630e-2 3.007953465784e-3 3.500726990039e-2 4.844525702929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995289002625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763806184250e-1 5.202037741119e-1 4.484834244121e-1 7.527217232411e-1 4.439429208269e-1 4.985095329451e-1 1.806345446795e-1 5.074278132215e-1 4.658005676381e-2 3.367505555294e-2 3.546720169412e-3 3.475407811631e-2 4.842874015922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017166324151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973423145846e-1 5.067833181885e-1 4.660079759207e-1 7.629811227560e-1 4.469827308847e-1 4.790767570051e-1 1.819187629184e-1 5.146420611576e-1 4.597327399834e-2 2.665802355661e-2 5.188213084689e-3 3.488724922350e-2 4.872452087178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994739768065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766941504344e-1 5.200762711311e-1 4.464492414495e-1 7.525206512583e-1 4.433931683690e-1 5.071748252116e-1 1.780921228254e-1 5.052968390682e-1 4.823509075800e-2 3.405930790933e-2 2.445775243599e-3 3.340204827124e-2 4.690027613541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993244671435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764904283988e-1 5.195080189043e-1 4.463165102402e-1 7.516112135355e-1 4.384252156087e-1 5.029799886482e-1 1.799470919736e-1 5.129826745345e-1 4.746734436537e-2 3.324106182572e-2 2.803607802242e-3 3.392998799405e-2 4.754152760427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997788614933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788430113199e-1 5.176051412764e-1 4.484113894268e-1 7.611209790268e-1 4.447577914389e-1 5.014959616498e-1 1.754099349046e-1 5.056621904353e-1 4.691259507238e-2 3.308318720322e-2 2.357993397357e-3 3.471053108856e-2 4.741790869286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997221391565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811922396680e-1 5.171626263516e-1 4.450013759933e-1 7.618615630780e-1 4.431754886106e-1 5.063787562585e-1 1.710579696394e-1 5.078947023819e-1 4.685782423067e-2 3.273547255775e-2 1.681398254017e-3 3.432456157868e-2 4.789741296257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020340896101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997375282595e-1 5.053584579566e-1 4.672453861447e-1 7.609439932702e-1 4.599205680147e-1 5.007354337461e-1 1.819776826341e-1 4.804885007697e-1 4.955719875895e-2 3.486680205500e-2 5.729580488542e-3 2.842388973389e-2 4.535587426881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993636661318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779689519161e-1 5.179472790485e-1 4.362357575001e-1 7.523580856946e-1 4.564581011705e-1 5.116033835051e-1 1.813631221129e-1 4.953240836460e-1 4.699377463072e-2 3.582285788755e-2 3.354168695269e-3 3.101118492136e-2 4.719591058887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017603567708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013538095570e-1 5.047389132375e-1 4.546285041119e-1 7.504242897880e-1 4.849629023678e-1 5.055057120590e-1 1.912679448393e-1 4.638939347051e-1 4.746002165121e-2 3.305613612221e-2 7.497054572259e-3 2.720032358822e-2 4.561402110879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997073689500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014508648699e-1 5.799774537987e-1 3.883059954432e-1 6.100349152915e-1 3.960003122031e-1 5.095715393378e-1 2.917457725318e-1 5.385743762178e-1 6.079381769466e-2 6.532559436573e-2 5.179898518571e-2 5.326193468629e-2 5.023212787429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014686932930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958026453642e-1 5.094907409447e-1 4.635007624250e-1 7.501925723719e-1 4.647617567431e-1 5.002727622853e-1 1.874301013456e-1 4.813992296381e-1 4.777422485456e-2 3.364241318792e-2 6.833691373534e-3 2.716887039746e-2 4.641716199907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984200374723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926763617904e-1 5.843731018573e-1 4.082030350113e-1 5.759593234310e-1 3.976022213170e-1 5.042136678693e-1 2.925910358758e-1 5.486572261172e-1 5.429012120946e-2 5.333303661165e-2 6.300832212073e-2 6.228323097068e-2 4.700969054127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995389149985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052233748953e-1 5.781435839664e-1 4.136115528580e-1 5.913629929542e-1 3.962830364864e-1 5.025876165792e-1 2.918135190702e-1 5.381681310188e-1 5.584050998779e-2 5.723065861249e-2 6.032718503798e-2 5.702382570529e-2 4.777316281278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018127730278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014720862087e-1 5.037889544530e-1 4.614561147609e-1 7.500074233895e-1 4.867267188319e-1 4.983940510095e-1 1.942876895815e-1 4.617289129407e-1 4.700965612086e-2 3.185276355168e-2 8.675756385065e-3 2.748891452826e-2 4.523868851648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994313606589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832086057724e-1 5.163919628592e-1 4.516563466235e-1 7.575406655685e-1 4.446079702299e-1 4.995868343876e-1 1.744873726932e-1 5.063081268699e-1 4.704973054772e-2 3.113341361517e-2 2.815735301275e-3 3.237319701680e-2 4.715364510414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993408240807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795102243157e-1 5.177776355221e-1 4.384588766058e-1 7.522898651677e-1 4.511457573102e-1 5.061731385696e-1 1.810961318092e-1 5.033708679955e-1 4.602755523673e-2 3.287739260028e-2 3.322864719367e-3 3.283861459367e-2 4.851931636074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994523547825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817750187914e-1 5.176217355928e-1 4.423781893821e-1 7.526933695024e-1 4.547669740897e-1 5.028239917836e-1 1.775514893051e-1 5.012724710470e-1 4.576617725445e-2 3.317131180359e-2 3.328361557586e-3 3.265998411838e-2 4.871447359690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994741658358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792099058155e-1 5.180699998649e-1 4.491917723061e-1 7.552808066981e-1 4.444033552268e-1 5.059050113153e-1 1.769892866589e-1 5.013751210648e-1 4.815744386073e-2 3.369356886657e-2 2.687440088774e-3 3.324772433914e-2 4.653022225284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994364935151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834051842756e-1 5.160925977652e-1 4.503314026709e-1 7.604055419620e-1 4.453543651629e-1 4.973639632921e-1 1.729747454312e-1 5.071792663787e-1 4.653257436465e-2 3.195198945175e-2 2.384040723456e-3 3.270319021368e-2 4.768607345848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995436882837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814300232263e-1 5.170840398543e-1 4.453840503520e-1 7.598809631812e-1 4.484694112313e-1 5.063328644480e-1 1.725570842947e-1 5.032674986425e-1 4.749656430692e-2 3.228740383967e-2 1.841779625613e-3 3.219680642876e-2 4.720839340608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994764137913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806677632054e-1 5.169732879929e-1 4.490879319232e-1 7.576949858423e-1 4.467100792161e-1 5.024159051608e-1 1.765238473477e-1 5.013973020886e-1 4.772480266165e-2 3.291593812504e-2 2.421118686121e-3 3.361494187591e-2 4.661623378694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018611904712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989960395639e-1 5.072798714626e-1 4.791245413650e-1 7.579945319421e-1 4.504921608269e-1 4.660339996900e-1 1.831207031376e-1 5.136844948336e-1 4.538271943774e-2 2.537226125472e-2 5.537197737895e-3 3.657465090556e-2 4.901873255427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997392265267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783521695265e-1 5.184231933031e-1 4.451570527741e-1 7.545285797822e-1 4.480739234465e-1 5.064550141448e-1 1.789230240418e-1 5.028230562380e-1 4.819652647538e-2 3.353903347425e-2 2.707073291247e-3 3.370263962972e-2 4.651097913945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995390097617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813539254608e-1 5.168106164861e-1 4.498353744916e-1 7.587406884129e-1 4.429153607056e-1 5.026932607323e-1 1.754018078342e-1 5.037632628965e-1 4.805261826158e-2 3.376948159350e-2 2.413180030266e-3 3.308856259096e-2 4.655195812039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019719075324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988265552999e-1 5.070769963666e-1 4.509244496270e-1 7.597600433371e-1 4.815508657068e-1 5.020533533976e-1 1.833477826674e-1 4.746628274330e-1 4.742435127654e-2 3.361838931278e-2 5.763562032041e-3 2.778667171654e-2 4.692322715105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993306855124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982064374438e-1 5.834954709272e-1 3.913597689361e-1 5.880718782671e-1 4.079986260751e-1 5.383325190380e-1 2.908275933783e-1 5.120162780106e-1 4.935111133072e-2 6.262430499222e-2 5.979047995775e-2 5.631198533651e-2 5.492040143025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996493273988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765794315860e-1 5.191033447760e-1 4.501650737488e-1 7.574655745656e-1 4.434723590137e-1 4.985074782886e-1 1.801910883896e-1 5.050542779637e-1 4.749104115883e-2 3.372239045996e-2 2.599278934178e-3 3.511408350428e-2 4.702785159901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007960248017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887225352784e-1 5.139709893980e-1 4.692971504995e-1 7.564773622985e-1 4.421721936456e-1 4.721155033482e-1 1.817546944484e-1 5.219182971224e-1 4.591626277480e-2 2.547143201708e-2 5.531387175521e-3 3.539393034573e-2 4.921850966458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975569965126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935650653756e-1 5.879363278306e-1 3.939913195355e-1 5.811672544548e-1 3.851863874835e-1 5.471409308989e-1 2.813648366470e-1 5.265273972080e-1 5.052608110588e-2 5.675296427341e-2 6.224315064771e-2 5.755212739334e-2 5.161612227219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036626532593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162930024847e-1 4.975134941263e-1 4.753222745667e-1 7.717524274430e-1 4.721382495520e-1 4.695859817104e-1 1.802126134037e-1 4.939833588083e-1 4.627481682672e-2 2.679779465209e-2 9.053680623326e-3 2.934641103187e-2 4.835242736413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020694073500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959991041203e-1 5.085917741652e-1 4.478149111518e-1 7.689717592068e-1 4.685301349182e-1 5.002440875752e-1 1.750849595118e-1 4.899925566131e-1 4.721812406072e-2 3.614975900055e-2 4.940861777898e-3 2.922393548819e-2 4.793210590991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006519523549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827161172315e-1 5.140416577035e-1 4.444922043934e-1 7.744669755931e-1 4.543730327423e-1 4.995984116670e-1 1.718907348425e-1 4.990242648518e-1 4.666802862904e-2 3.435617706205e-2 1.654884244943e-3 3.558985364297e-2 4.764718094487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999854420469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791511689140e-1 5.168146582933e-1 4.474436317430e-1 7.526545733807e-1 4.543821394034e-1 4.984847356725e-1 1.829605466462e-1 4.999218491106e-1 4.665717800122e-2 3.514311474589e-2 2.944809544105e-3 3.576926321535e-2 4.752675179847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992715277579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776167447849e-1 5.197065708042e-1 4.461735298299e-1 7.514202322090e-1 4.439094196461e-1 5.084297298452e-1 1.791645679896e-1 5.005270827523e-1 4.916620937982e-2 3.378416085879e-2 2.498460915397e-3 3.418673367815e-2 4.613183488566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986080179432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910504594819e-1 5.858147950535e-1 3.850793355793e-1 5.916438039108e-1 3.937228931752e-1 5.461028868838e-1 2.898033035401e-1 5.199400128749e-1 5.029895790881e-2 6.211563907090e-2 5.946601339351e-2 5.591750856985e-2 5.512456998912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981457519080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954185822072e-1 5.851428099731e-1 3.950838767782e-1 5.806895147403e-1 3.922453646951e-1 5.436956466888e-1 2.893516962542e-1 5.199851000463e-1 5.051013425812e-2 5.800762475514e-2 6.387419706609e-2 5.592750360062e-2 5.152546801682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014324042815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934538658842e-1 5.107791770139e-1 4.768792365330e-1 7.594802542457e-1 4.468416048270e-1 4.654726491257e-1 1.829819698816e-1 5.176156906820e-1 4.589115227660e-2 2.508643741838e-2 5.944716855718e-3 3.523884378580e-2 4.865844428553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996508694672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806527429780e-1 5.171717095239e-1 4.483524735696e-1 7.557334977262e-1 4.477773525180e-1 5.025432588076e-1 1.777710217035e-1 5.027494149476e-1 4.776024490748e-2 3.305443784880e-2 2.529835989402e-3 3.375792444980e-2 4.665477970243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997236219805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786800361479e-1 5.187774859536e-1 4.415169926997e-1 7.561999993662e-1 4.436462877462e-1 5.079300082372e-1 1.766534809293e-1 5.098272293603e-1 4.714223240245e-2 3.292229005815e-2 2.052921457265e-3 3.345789737860e-2 4.842935806832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011560513956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914811099291e-1 5.109383213209e-1 4.432548134648e-1 7.529315971577e-1 4.742159126370e-1 5.109154565491e-1 1.852273818512e-1 4.814788587767e-1 4.769387280306e-2 3.320739425894e-2 5.660014546812e-3 2.771878246893e-2 4.683699819202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995048600201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797254578688e-1 5.179999961551e-1 4.501420011412e-1 7.542896055331e-1 4.408967755841e-1 5.064076157236e-1 1.770996034060e-1 5.041158796233e-1 4.837020549023e-2 3.344605240388e-2 2.696146365752e-3 3.335880613595e-2 4.650045477009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994317715951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837903833598e-1 5.166645455288e-1 4.423990594750e-1 7.503677283528e-1 4.570468230419e-1 5.011980338102e-1 1.800209578758e-1 4.996857189697e-1 4.546426306919e-2 3.290211825181e-2 3.898228108398e-3 3.238013120574e-2 4.849972490149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976782470123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937187832571e-1 5.864305014974e-1 4.315562351771e-1 5.476068686729e-1 3.882636123607e-1 4.963825942182e-1 2.975636527543e-1 5.579431016347e-1 5.002799147180e-2 4.352391938867e-2 7.263901924185e-2 6.461976973329e-2 4.650642071554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018160803915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926244857192e-1 5.120321485873e-1 4.663545548060e-1 7.554120205206e-1 4.696619220397e-1 4.961878251760e-1 1.846790041275e-1 4.796263144657e-1 4.743936939515e-2 3.226203898817e-2 7.278979307373e-3 2.780251185287e-2 4.679962892944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998516176929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772674947292e-1 5.195215285462e-1 4.457635215481e-1 7.587401252389e-1 4.447809078971e-1 5.055362254436e-1 1.758119435051e-1 5.068291903122e-1 4.772857158738e-2 3.431367978757e-2 2.073237513343e-3 3.260920261983e-2 4.754054820037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001823055665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820654991314e-1 5.152328335691e-1 4.532442469404e-1 7.616651272033e-1 4.432210224755e-1 4.998545331833e-1 1.795072342226e-1 5.026740572498e-1 4.771408469614e-2 3.421246503324e-2 3.138620506174e-3 3.306674860375e-2 4.622658285016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995238664912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793561361176e-1 5.174728055234e-1 4.424879488841e-1 7.534876806993e-1 4.533931765178e-1 5.059826651386e-1 1.803854269120e-1 4.972417085256e-1 4.735628697897e-2 3.523887644160e-2 3.302845363336e-3 3.265909324603e-2 4.687401456358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019941256157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971056611658e-1 5.066266099295e-1 4.639709374722e-1 7.705538446260e-1 4.508759301914e-1 5.021675535807e-1 1.773420050505e-1 4.881260346983e-1 4.953851425469e-2 3.330855942046e-2 5.550509997361e-3 2.897689528900e-2 4.579820048114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002190183295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834596724051e-1 5.158439621976e-1 4.537657622195e-1 7.634176929267e-1 4.410435771864e-1 5.057923683709e-1 1.712925072048e-1 5.016982388784e-1 4.944435888306e-2 3.663651060739e-2 1.685162860326e-3 3.265206483195e-2 4.545830472291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997324851522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773813516026e-1 5.188487038185e-1 4.493487432446e-1 7.574164616349e-1 4.483135304399e-1 4.983755090054e-1 1.766617720043e-1 5.058782391308e-1 4.660988165887e-2 3.498452704515e-2 2.801280080233e-3 3.295598414678e-2 4.774886771047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015955304927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912832255404e-1 5.112185330798e-1 4.465947119425e-1 7.574808691567e-1 4.791552703741e-1 5.081028753597e-1 1.832330550828e-1 4.772358775881e-1 4.775657588222e-2 3.391497168045e-2 5.850039693050e-3 2.704208068470e-2 4.708721886228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999005811028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809516929406e-1 5.172647503198e-1 4.447676086238e-1 7.625380183377e-1 4.492765893814e-1 5.024522921248e-1 1.740825746181e-1 5.039857750602e-1 4.671119233992e-2 3.349680020167e-2 1.884834969498e-3 3.346550984744e-2 4.812817226321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998168933572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831753957035e-1 5.153261049314e-1 4.437365582560e-1 7.639478231489e-1 4.520731165185e-1 5.026812656357e-1 1.726833699101e-1 5.022481034801e-1 4.669349809618e-2 3.302041753733e-2 2.224289011581e-3 3.296969771091e-2 4.738929363178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998061159080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813542302495e-1 5.166424348337e-1 4.474647941993e-1 7.555457111563e-1 4.429477871216e-1 5.026528892810e-1 1.793582787752e-1 5.083987010677e-1 4.741793040170e-2 3.166659621985e-2 2.892431953797e-3 3.450768847509e-2 4.721168534486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987969368321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944002692985e-1 5.849225740666e-1 3.977618120266e-1 5.949299039274e-1 3.832441141415e-1 5.401289726631e-1 2.877648454421e-1 5.224330068699e-1 5.149811156759e-2 5.881592344396e-2 5.768819128880e-2 6.032035526917e-2 5.406128831613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975845847347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949988845522e-1 5.860012352021e-1 3.785388363312e-1 5.802921387182e-1 4.020265507814e-1 5.514581983408e-1 2.839784230792e-1 5.214171893622e-1 4.836098425892e-2 6.111043190824e-2 6.413972211777e-2 5.078187159637e-2 5.274138109868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014877758865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924702036956e-1 5.100790968073e-1 4.623123436072e-1 7.686681407603e-1 4.493900414295e-1 4.798159547541e-1 1.755930433133e-1 5.158902382466e-1 4.641519361952e-2 2.639932068004e-2 4.155391955677e-3 3.430574472993e-2 4.938304526608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996203760671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752990628521e-1 5.195185473801e-1 4.507804019371e-1 7.511579255195e-1 4.424256467879e-1 5.001589694399e-1 1.815657789606e-1 5.084441885338e-1 4.745333809716e-2 3.497195983592e-2 2.860571975282e-3 3.461480312400e-2 4.695256622763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021934302224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999256622936e-1 5.062536229749e-1 4.616056567127e-1 7.661883239700e-1 4.570357487117e-1 4.801149106801e-1 1.763467355486e-1 5.108635999086e-1 4.625302633175e-2 2.674750815252e-2 3.792950530987e-3 3.688430650694e-2 4.992224990197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016244998652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972560227964e-1 5.082131036944e-1 4.427394688871e-1 7.671910111026e-1 4.691801444438e-1 5.105755176012e-1 1.749065657398e-1 4.840827132592e-1 4.884374263508e-2 3.349304989713e-2 3.495755842154e-3 2.932040392042e-2 4.694749883278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997901521248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788335007598e-1 5.177056324541e-1 4.496567282555e-1 7.614054114470e-1 4.398803231290e-1 5.051323157881e-1 1.763629550621e-1 5.048586411978e-1 4.848159087650e-2 3.433079516584e-2 2.174965061127e-3 3.291810298978e-2 4.616055906105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998005180236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785725665173e-1 5.180356693896e-1 4.403673121467e-1 7.624856613736e-1 4.478560288724e-1 5.058935683159e-1 1.726009950530e-1 5.081720310994e-1 4.688104994971e-2 3.467875765273e-2 1.694136901053e-3 3.267851162844e-2 4.808889133676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985947634603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859340241854e-1 5.868345916128e-1 4.015124927270e-1 5.873379698838e-1 3.836932938260e-1 5.356989741687e-1 2.983298504304e-1 5.212486139581e-1 5.173786952324e-2 5.978951946614e-2 5.948439607676e-2 6.017698501548e-2 5.416905372899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014070609204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965904206435e-1 5.078001436610e-1 4.507880542903e-1 7.546465927929e-1 4.667393195402e-1 5.031884505041e-1 1.841304606071e-1 4.874764858501e-1 4.749448387632e-2 3.304959096765e-2 5.177504003640e-3 2.944033297849e-2 4.754876948861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992435308375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771263940754e-1 5.196412035880e-1 4.417107577970e-1 7.538762039639e-1 4.443823084517e-1 5.087259500632e-1 1.782214760231e-1 5.054642372609e-1 4.805700912868e-2 3.329385654404e-2 2.548724506697e-3 3.263259027968e-2 4.675459669252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993047251185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767790168343e-1 5.186487731617e-1 4.509806282320e-1 7.532664173570e-1 4.363409487341e-1 5.013293612728e-1 1.807331971582e-1 5.117308939480e-1 4.783635664085e-2 3.235743671500e-2 2.804353491130e-3 3.346064927125e-2 4.677921836850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017257431412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973445565728e-1 5.075756368118e-1 4.464545914475e-1 7.523314345457e-1 4.806457906150e-1 5.070644925104e-1 1.890904520418e-1 4.754008003468e-1 4.718144485539e-2 3.371757484983e-2 7.062546360837e-3 2.651760603861e-2 4.687050441522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977475167096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885813095144e-1 5.869745676763e-1 3.829217114443e-1 5.690005450438e-1 4.092966865624e-1 5.482195427291e-1 2.977667360101e-1 5.150560394972e-1 4.841531609638e-2 6.149766203425e-2 6.645667054074e-2 5.152250432871e-2 5.176587561828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015168082126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932829095730e-1 5.101666397135e-1 4.640605482670e-1 7.604071551696e-1 4.457532224235e-1 4.811694514733e-1 1.790004347995e-1 5.192008555003e-1 4.655119844247e-2 2.633046299319e-2 4.771816897095e-3 3.559644312432e-2 4.887694374877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997289473129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798615129950e-1 5.182069704353e-1 4.433052261930e-1 7.564731711048e-1 4.421170569369e-1 5.066249952455e-1 1.789287775705e-1 5.053978132980e-1 4.817087268816e-2 3.322523229400e-2 2.836076499525e-3 3.498926747207e-2 4.715250039641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994347043855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792666408552e-1 5.182819473185e-1 4.454971515527e-1 7.602405840258e-1 4.488765014635e-1 5.057168067545e-1 1.725395360742e-1 5.027090275039e-1 4.741414463490e-2 3.226347115582e-2 1.988229070546e-3 3.244559478592e-2 4.710740865944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999715450203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826190999260e-1 5.162039423377e-1 4.517004478543e-1 7.567120624544e-1 4.483112375905e-1 4.977065157654e-1 1.796051171459e-1 5.035306201788e-1 4.658077858207e-2 3.229679531603e-2 3.340147253573e-3 3.345010477259e-2 4.765858102604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999283132646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830176674686e-1 5.154992931785e-1 4.549709706842e-1 7.542945297754e-1 4.439983335952e-1 4.944670419354e-1 1.807706792797e-1 5.068902493925e-1 4.717460699837e-2 3.210905935518e-2 3.949694722590e-3 3.510925565279e-2 4.703175060776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017959394009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986302209007e-1 5.061975801639e-1 4.882330993830e-1 7.448899771759e-1 4.497440271154e-1 4.562016707552e-1 1.957054150829e-1 5.168866201835e-1 4.490050658382e-2 2.446196256395e-2 8.165274444750e-3 3.614039343737e-2 4.780264621899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992155988654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800653969608e-1 5.180228603874e-1 4.408811487826e-1 7.505285904398e-1 4.484466355809e-1 5.032821161087e-1 1.791010247016e-1 5.069192382406e-1 4.592909906032e-2 3.264286034126e-2 2.809313810209e-3 3.442563286502e-2 4.910207137499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995535116001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813072526141e-1 5.172834615780e-1 4.499824104833e-1 7.607512956082e-1 4.438554703014e-1 5.024582869892e-1 1.722407235340e-1 5.059947040357e-1 4.760289439066e-2 3.187298451559e-2 2.212105929803e-3 3.300371889450e-2 4.696980712703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997555172428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836831767548e-1 5.149921465994e-1 4.549025884525e-1 7.564707189075e-1 4.486007694161e-1 4.962268861610e-1 1.793781322187e-1 5.001645157912e-1 4.740314020324e-2 3.140301074233e-2 3.895010925967e-3 3.428130026134e-2 4.615377599378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997126449204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829571010444e-1 5.159672942583e-1 4.478882246181e-1 7.555067341233e-1 4.472714639928e-1 5.004858149767e-1 1.793761482757e-1 5.055766673907e-1 4.688993963098e-2 3.104372318602e-2 3.794164708055e-3 3.320957094650e-2 4.715960205292e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998387678045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215568757999e0 4.002288355423e-1 1.177512537590e0 1.139774693023e0 1.872200462784e0 1.398627762178e-1 7.552813660310e-2 -6.994448252484e-2 5.265272396680e-3 1.665855787021e-2 1.253444875438e-2 9.566677670710e-3 3.631004118949e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992386553405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214629781512e0 4.003423993821e-1 1.694137637092e0 1.130502684923e0 1.353353358746e0 -1.399435161596e-2 7.500053902393e-2 9.078125230057e-2 4.073153335881e-3 1.121602911756e-2 1.268030868412e-2 1.476996888891e-2 4.893792014553e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980414286669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196411228864e0 4.112298002360e-1 1.696215284599e0 1.127133656011e0 1.339055661746e0 -1.136153099959e-2 7.666637031793e-2 9.725757743646e-2 3.897273439520e-3 1.143472235624e-2 1.283952773100e-2 1.505843873748e-2 4.576276193953e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992076985659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206363753901e0 4.052768421466e-1 1.162816544799e0 1.142148612916e0 1.873579316248e0 1.453916365993e-1 7.674157753759e-2 -6.818418764258e-2 5.069990194006e-3 1.726299350351e-2 1.245365326754e-2 9.772036021706e-3 3.384216167954e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994370794021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224675409252e0 3.954050734411e-1 1.694739470600e0 1.136522165338e0 1.345679790811e0 -1.437535883747e-2 7.575455807443e-2 8.884779113172e-2 4.007155125789e-3 1.111206770485e-2 1.251900082610e-2 1.471378116410e-2 4.769889389068e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986499420540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204447275884e0 4.059485912230e-1 1.689726069785e0 1.129660665349e0 1.345744360778e0 -1.024203354001e-2 7.667903276232e-2 9.641956979609e-2 4.215533657555e-3 1.127553059691e-2 1.292248810282e-2 1.484315287155e-2 4.859183273584e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997885786095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231918361224e0 3.919346060429e-1 1.172394322298e0 1.144219655158e0 1.867689530514e0 1.380453028996e-1 7.298003460084e-2 -6.804435106161e-2 5.066564002406e-3 1.612173757952e-2 1.269706894007e-2 9.013518805602e-3 3.849435091349e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990461044360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213559630393e0 4.032590431339e-1 1.661344411880e0 1.124796942793e0 1.387819785480e0 -4.897293944769e-3 7.709271744658e-2 7.957596971559e-2 3.773587500685e-3 1.145730620566e-2 1.248954134512e-2 1.541516803959e-2 4.774234371434e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950926974432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159236624957e0 4.315514449886e-1 1.121737777004e0 1.113049097643e0 1.840915966076e0 1.901854959972e-1 8.769789430642e-2 -4.508510177326e-2 5.340048509868e-3 1.741105652864e-2 1.513009181045e-2 9.546378947784e-3 4.210199435153e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985629276643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206313116504e0 4.066543474317e-1 1.668610756419e0 1.129330864744e0 1.364598365209e0 -5.068035309369e-3 7.853500072829e-2 8.824822086377e-2 4.045715863957e-3 1.137230074181e-2 1.249592260072e-2 1.548744729977e-2 5.005253547622e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982026173146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206293958999e0 4.067494024457e-1 1.677553719815e0 1.120419145277e0 1.369432228986e0 -7.497491953091e-3 7.656622513059e-2 8.510092080559e-2 3.839199960225e-3 1.139169822520e-2 1.254888965396e-2 1.507940549139e-2 4.548870309880e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981858026592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201163439677e0 4.085896194391e-1 1.707408098546e0 1.115209970508e0 1.333533826002e0 -1.248468291961e-2 7.826912306119e-2 1.016977218225e-1 4.148670114942e-3 1.123082809929e-2 1.312747793831e-2 1.504900932090e-2 4.914924982791e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969194575756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185873091698e0 4.181313921214e-1 1.673641076970e0 1.118704680217e0 1.343940883448e0 -2.863759362527e-3 7.987975015775e-2 1.031937128921e-1 4.077322183035e-3 1.162293319575e-2 1.311692530082e-2 1.519597870682e-2 4.680588227833e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965325295789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175626325968e0 4.230328557108e-1 1.677684198987e0 1.113360959899e0 1.336633633421e0 -4.623946779111e-4 8.090704361641e-2 1.093512316517e-1 4.046514465143e-3 1.152996536804e-2 1.368615218615e-2 1.518719214112e-2 4.741617052065e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001715415787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.233304077651e0 3.909011196597e-1 1.690927414565e0 1.149341175779e0 1.356749816591e0 -1.638899482812e-2 7.103569314753e-2 7.950810109166e-2 3.913474265799e-3 1.101061565188e-2 1.216619201123e-2 1.442568713720e-2 4.821043064197e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979953346480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202152144092e0 4.078742178748e-1 1.155489512890e0 1.127221832361e0 1.853802783426e0 1.595947149465e-1 7.987838751097e-2 -5.514430804762e-2 5.305928538325e-3 1.685066986347e-2 1.360930397751e-2 9.191261158064e-3 4.126897888204e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985636282882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211032948496e0 4.030683301375e-1 1.171393694476e0 1.130793083743e0 1.854350231601e0 1.522592171241e-1 7.564575545064e-2 -6.107743925994e-2 5.273922524614e-3 1.643459973451e-2 1.325860989763e-2 9.211064773570e-3 3.992264183539e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966284412690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177086331728e0 4.217979046644e-1 1.670388475781e0 1.126966057859e0 1.330212159854e0 1.775944537516e-3 7.980629015811e-2 1.089414849393e-1 4.226433591958e-3 1.156368302729e-2 1.360463609314e-2 1.509605707096e-2 4.818953385776e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.164250104873e-2" y3="-1.027525714916e-2" z3="2.437962191203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189870745926e0" y3="6.970409144262e-1" z3="-1.098917571879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153968073769e0" y3="2.143527220928e0" z3="-3.643951860779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.359253934139e-2" y3="2.893044823166e0" z3="3.784787003745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517280936859e0" y3="-7.691362197288e-4" z3="5.749955852868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270508129747e0" y3="6.824130276746e-1" z3="-2.383904130826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278311289783e0" y3="2.196824295711e0" z3="-1.733261132041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518184467456e0" y3="2.872647690019e0" z3="1.345784126995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952050530966e0" y3="2.009524151009e-2" z3="2.708210101322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711296118868e0" y3="7.242544970868e-1" z3="-2.990187965339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689238114541e0" y3="2.147369115547e0" z3="-3.650439993752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910871957474e0" y3="2.894173807732e0" z3="-2.387536525645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378717386742e0" y3="-1.434122786024e-2" z3="-4.559770842365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183700512371e0" y3="6.909792982425e-1" z3="-1.261656928059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217763074053e0" y3="2.142752118577e0" z3="-3.597435645617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403700471445e0" y3="2.874983823155e0" z3="4.455935400665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881625198521e0" y3="-1.677041129690e-2" z3="1.180369099733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650226490354e0" y3="6.855816593845e-1" z3="-2.193519417201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661601260717e0" y3="2.188384531643e0" z3="-7.337736769602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865259438864e0" y3="2.854037496365e0" z3="3.851935458286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230229413461e1" y3="-1.030973761119e-2" z3="2.315782877956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106657021872e1" y3="7.011287647088e-1" z3="2.362848941108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106585763571e1" y3="2.139431103470e0" z3="3.679567905434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227552629811e1" y3="2.862963779329e0" z3="3.929394948231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471705476256e1" y3="1.704560523263e-2" z3="-4.460982707436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351536103147e1" y3="6.948917733016e-1" z3="1.103202381010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346930172599e1" y3="2.150134805263e0" z3="-6.059328277229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473945527683e1" y3="2.905177054056e0" z3="-1.527379167829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723985128258e1" y3="-2.784725422235e-2" z3="-3.646188085363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593392003639e1" y3="7.396718493866e-1" z3="-4.139520151232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599054577440e1" y3="2.170654938065e0" z3="-1.634108162514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719087483742e1" y3="2.838873850441e0" z3="-9.448085925319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969309450180e1" y3="2.700984296226e-2" z3="-1.264860813016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846539320355e1" y3="7.404838187653e-1" z3="-1.696448467367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842337343159e1" y3="2.118154450586e0" z3="-1.767075916780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965786511309e1" y3="2.881564885333e0" z3="-3.066443230073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.556230633773e-2" y3="4.243211644061e0" z3="3.255433396995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235825272549e0" y3="4.954244846893e0" z3="3.538489495898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230575545854e0" y3="6.380788017128e0" z3="5.238185324652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.721728501872e-4" y3="7.091568322739e0" z3="5.725117758579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497127178208e0" y3="4.273383942848e0" z3="3.636963774896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256164809059e0" y3="4.975279270530e0" z3="4.683895594153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244306407537e0" y3="6.373814269857e0" z3="5.508168282690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477170940896e0" y3="7.110593327664e0" z3="4.232571169437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935968695447e0" y3="4.285893262577e0" z3="1.792519748801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721512076053e0" y3="4.977075986367e0" z3="3.777418652644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731104846962e0" y3="6.400432437835e0" z3="3.490541122667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927156507361e0" y3="7.069154093880e0" z3="9.468381004345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388577800722e0" y3="4.239405720141e0" z3="2.597168620373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151620124385e0" y3="4.961096191144e0" z3="2.384686111781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165358448484e0" y3="6.381921184400e0" z3="1.783301974634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390729614922e0" y3="7.050629767631e0" z3="9.196017450952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845733433475e0" y3="4.256248072464e0" z3="5.531567123918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613426860951e0" y3="4.955344059181e0" z3="4.473915061526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609674024440e0" y3="6.361973585210e0" z3="3.252491674533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849553379801e0" y3="7.052190437912e0" z3="2.910832415059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710028226e1" y3="4.257839524013e0" z3="5.308862648656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107407147949e1" y3="4.970869788197e0" z3="6.283895768827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105728914511e1" y3="6.392004089652e0" z3="5.062307543210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230428020339e1" y3="7.118905961550e0" z3="4.205188616163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475308279572e1" y3="4.307398493927e0" z3="2.377526082843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354467813020e1" y3="4.985545265542e0" z3="4.588887563809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354275846643e1" y3="6.398897115334e0" z3="4.978659623414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477262636084e1" y3="7.100190068689e0" z3="3.810596838765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721870663518e1" y3="4.270924722344e0" z3="4.655144596396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598416674428e1" y3="4.989618881574e0" z3="1.869044994762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706035822e1" y3="6.389267278442e0" z3="2.543926890650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718799744223e1" y3="7.130970160500e0" z3="-4.577731405930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967756685882e1" y3="4.272703787179e0" z3="1.288628333186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843614557022e1" y3="4.938583996603e0" z3="1.385704228754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848534827299e1" y3="6.386020729195e0" z3="-8.020602886626e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968906571246e1" y3="7.106748716897e0" z3="3.707541757465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.561976979383e-2" y3="8.491144700720e0" z3="4.160403314141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224042841202e0" y3="9.222685700440e0" z3="3.835210034785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226018278052e0" y3="1.065690609553e1" z3="2.580220190999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.032926517044e-2" y3="1.137782840801e1" z3="5.052130035225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454867222746e0" y3="8.475271403923e0" z3="2.212010089956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201127889797e0" y3="9.165524277853e0" z3="2.434079649236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217593038387e0" y3="1.063735329632e1" z3="-2.106952255625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489183764744e0" y3="1.135798181441e1" z3="-2.500756057472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898022150299e0" y3="8.455499348532e0" z3="-3.602617183774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630458839509e0" y3="9.202260237662e0" z3="-2.453636360103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685211599854e0" y3="1.065377395964e1" z3="-3.827731136662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912582193947e0" y3="1.133820771808e1" z3="9.872783753582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415236514591e0" y3="8.471804247770e0" z3="-2.420933927822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156366308465e0" y3="9.231534758808e0" z3="-4.137321786011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150066894737e0" y3="1.064832731632e1" z3="-2.544134366713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359940549779e0" y3="1.131668528784e1" z3="1.502555287510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837982095292e0" y3="8.450750388677e0" z3="-1.402671716786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620191630027e0" y3="9.221325319808e0" z3="3.933871356497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611399239238e0" y3="1.059376145578e1" z3="1.098904019923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857315925270e0" y3="1.131191303304e1" z3="1.409277179975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232315717002e1" y3="8.454155051378e0" z3="6.344449308905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111177217160e1" y3="9.191208147432e0" z3="-2.832142415042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108349109312e1" y3="1.064274940821e1" z3="-4.005847648911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228673396474e1" y3="1.134590675650e1" z3="2.880067219395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479572070056e1" y3="8.499502066130e0" z3="1.271132127613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355951119295e1" y3="9.125891610644e0" z3="-2.340668571716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354110670954e1" y3="1.068670137144e1" z3="-2.999733936978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477771897840e1" y3="1.138151035801e1" z3="-2.332781720340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721548392270e1" y3="8.561145819699e0" z3="2.059528960029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598796223363e1" y3="9.240757560407e0" z3="1.030311794867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182983228e1" y3="1.066808988431e1" z3="1.703325997801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722895997364e1" y3="1.134284012009e1" z3="1.181281123335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966409653566e1" y3="8.514052472957e0" z3="3.881518231198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842918011182e1" y3="9.233106570501e0" z3="3.101753937836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843123922128e1" y3="1.065910377402e1" z3="2.944633593795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967535639449e1" y3="1.136757069094e1" z3="2.895113782563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.430174133652e-3" y3="1.275864131105e1" z3="-3.554180087212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202914536497e0" y3="1.350213194278e1" z3="1.281804396930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224914933849e0" y3="1.491073704490e1" z3="5.856977294273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.804969642437e-2" y3="1.564735254119e1" z3="-3.183096226686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492449613998e0" y3="1.275484701723e1" z3="4.022360511313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257134998294e0" y3="1.345233995987e1" z3="-3.039275431864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278417681860e0" y3="1.493178726695e1" z3="-3.554455479083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488028798715e0" y3="1.563015481167e1" z3="9.011379435326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911111894722e0" y3="1.275000286974e1" z3="2.780317244687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689232373859e0" y3="1.346546970456e1" z3="2.047880298600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681062851838e0" y3="1.490367893482e1" z3="2.472787835780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912339601671e0" y3="1.560188870256e1" z3="3.551080817380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371935038934e0" y3="1.273758764284e1" z3="3.192283729020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147361282615e0" y3="1.345305936313e1" z3="3.644539056686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150315812483e0" y3="1.487269543902e1" z3="3.663936271643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378927219705e0" y3="1.554794773245e1" z3="2.554029171596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848420048181e0" y3="1.272238644458e1" z3="2.299579709052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600418944395e0" y3="1.344054774183e1" z3="2.893505853751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583335113538e0" y3="1.484458096585e1" z3="2.169170983772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807209593648e0" y3="1.557325725104e1" z3="-1.476153447929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229696029360e1" y3="1.273786014045e1" z3="2.483284649475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106730336840e1" y3="1.341283174555e1" z3="2.288329887609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109321161197e1" y3="1.483128449615e1" z3="-9.009127206288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233436435645e1" y3="1.556697664177e1" z3="6.097917676315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473225693805e1" y3="1.277930172171e1" z3="1.586371216913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352996503191e1" y3="1.346785834271e1" z3="2.644529821677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352405174468e1" y3="1.490427019483e1" z3="2.385655360832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477187735513e1" y3="1.563621411759e1" z3="3.082798435505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725835914746e1" y3="1.278562561040e1" z3="-7.762242685959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596815859242e1" y3="1.353351891599e1" z3="-2.508897745966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599764144205e1" y3="1.494757638320e1" z3="3.268429045510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722040837851e1" y3="1.562858534375e1" z3="3.958590947041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968581742626e1" y3="1.279180195930e1" z3="2.584928747989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848058095882e1" y3="1.351206683639e1" z3="2.382021015457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846478759758e1" y3="1.490845872027e1" z3="3.280785837469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969341138674e1" y3="1.561904575339e1" z3="2.764556203980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.110222364266e-4" y3="1.710872737067e1" z3="-8.880971467234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231248978138e0" y3="1.777665113041e1" z3="3.139025868450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218254335214e0" y3="1.918860998823e1" z3="3.258433656251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.039636202638e-2" y3="1.988159103369e1" z3="2.368095597583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473583689165e0" y3="1.703188025908e1" z3="2.497874836096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267802593770e0" y3="1.777743857267e1" z3="1.817268225515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264321281572e0" y3="1.916138525576e1" z3="2.687699285272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505911220726e0" y3="1.987276937244e1" z3="2.663977036336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902481328001e0" y3="1.700541306394e1" z3="3.343200515460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705014423504e0" y3="1.773355076347e1" z3="3.740492844538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719108714494e0" y3="1.916205495920e1" z3="3.162120596157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946597495944e0" y3="1.987992971609e1" z3="2.029801274426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397924292175e0" y3="1.697654502127e1" z3="-7.768503342495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119951425851e0" y3="1.772906621997e1" z3="-1.371295674935e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163200387975e0" y3="1.917674288051e1" z3="1.658898056331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383473687990e0" y3="1.985295923616e1" z3="9.351393721204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847924781590e0" y3="1.703059010744e1" z3="3.712572182736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640326962108e0" y3="1.773271157138e1" z3="8.721508988621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628598592265e0" y3="1.913129339004e1" z3="1.004375129599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859227869801e0" y3="1.983394327345e1" z3="1.377982076959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230119385909e1" y3="1.698672226451e1" z3="-2.606182023885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105863535821e1" y3="1.771881359191e1" z3="-1.546427811255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108003100166e1" y3="1.912151507733e1" z3="1.013071452815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231192263951e1" y3="1.984834619579e1" z3="1.289020172708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479192685645e1" y3="1.703262394314e1" z3="2.242890065067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358482047881e1" y3="1.774212182649e1" z3="-1.780469753059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354292722996e1" y3="1.917995383208e1" z3="4.796225067613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475413420376e1" y3="1.987752393001e1" z3="3.370906322752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722504433343e1" y3="1.704733218406e1" z3="4.414692940196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599868850974e1" y3="1.774954299929e1" z3="3.195537460777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600381460245e1" y3="1.916362825751e1" z3="1.154529966341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721511362077e1" y3="1.984242132192e1" z3="5.638870429611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968677533979e1" y3="1.705683625751e1" z3="3.675650238056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845244866055e1" y3="1.776348564147e1" z3="4.309292967888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844469815759e1" y3="1.917239347656e1" z3="2.796741080720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967188737225e1" y3="1.989436217206e1" z3="2.207861852954e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.312088118405e-1" y3="1.654555791771e1" z3="-1.448526725464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674195626489e0" y3="1.730141922712e1" z3="-1.296311784144e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302595916064e1" y3="1.734605255232e1" z3="-1.471809059045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381519397298e0" y3="1.416029001708e1" z3="-1.581802947932e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042576686790e1" y3="1.511717335071e1" z3="-1.380628147395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661780449505e1" y3="1.324573478435e1" z3="-1.302612140437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148047963885e0" y3="9.746191683794e0" z3="-1.350849278480e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906663600282e0" y3="8.844227491870e0" z3="-1.585893543715e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353591675449e1" y3="9.865173157988e0" z3="-1.477712702639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.096865552375e0" y3="8.713241040183e0" z3="-1.544215427944e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522861065e1" y3="8.696210361442e0" z3="-1.468895463842e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788479669735e1" y3="6.786992998349e0" z3="-1.276862478363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.772793605016e0" y3="2.631919103628e0" z3="-1.579284827940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.536573987063e0" y3="2.631794591004e0" z3="-1.532288043584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393727795929e1" y3="2.619475268997e0" z3="-1.364007721869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284175816456e0" y3="1.473551043823e0" z3="-1.448906987953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769634519556e0" y3="1.527003856731e0" z3="-1.390039084740e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656756519181e1" y3="2.509616088829e-1" z3="-1.621541467030e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0116,-.0103,.0244;-1.1899,.697,-.1099;-1.154,2.1435,-.3644;.0336,2.893,.0378;2.5173,-.0008,.0575;1.2705,.6824,-.2384;1.2783,2.1968,-.1733;2.5182,2.8726,.1346;4.9521,.0201,.0271;3.7113,.7243,-.0299;3.6892,2.1474,-.0365;4.9109,2.8942,-.2388;7.3787,-.0143,-.0456;6.1837,.691,-.1262;6.2178,2.1428,-.3597;7.4037,2.875,.0446;9.8816,-.0168,.118;8.6502,.6856,-.2194;8.6616,2.1884,-.0734;9.8653,2.854,.3852;12.3023,-.0103,.2316;11.0666,.7011,.2363;11.0659,2.1394,.368;12.2755,2.863,.3929;14.7171,.017,-.0446;13.5154,.6949,.1103;13.4693,2.1501,-.0606;14.7395,2.9052,-.1527;17.2399,-.0278,-.3646;15.9339,.7397,-.414;15.9905,2.1707,-.1634;17.1909,2.8389,-.0945;19.6931,.027,-.0126;18.4654,.7405,-.1696;18.4234,2.1182,-.1767;19.6579,2.8816,-.3066;.0156,4.2432,.3255;-1.2358,4.9542,.3538;-1.2306,6.3808,.5238;-.0008,7.0916,.5725;2.4971,4.2734,.3637;1.2562,4.9753,.4684;1.2443,6.3738,.5508;2.4772,7.1106,.4233;4.936,4.2859,.1793;3.7215,4.9771,.3777;3.7311,6.4004,.3491;4.9272,7.0692,.0947;7.3886,4.2394,.2597;6.1516,4.9611,.2385;6.1654,6.3819,.1783;7.3907,7.0506,.092;9.8457,4.2562,.5532;8.6134,4.9553,.4474;8.6097,6.362,.3252;9.8496,7.0522,.2911;12.2971,4.2578,.5309;11.0741,4.9709,.6284;11.0573,6.392,.5062;12.3043,7.1189,.4205;14.7531,4.3074,.2378;13.5447,4.9855,.4589;13.5428,6.3989,.4979;14.7726,7.1002,.3811;17.2187,4.2709,.0466;15.9842,4.9896,.1869;15.9771,6.3893,.2544;17.188,7.131,-.0458;19.6776,4.2727,.1289;18.4361,4.9386,.1386;18.4853,6.386,-.008;19.6891,7.1067,.3708;-.0256,8.4911,.416;-1.224,9.2227,.3835;-1.226,10.6569,.258;-.0203,11.3778,.0505;2.4549,8.4753,.2212;1.2011,9.1655,.0243;1.2176,10.6374,-.2107;2.4892,11.358,-.025;4.898,8.4555,-.3603;3.6305,9.2023,-.2454;3.6852,10.6538,-.0383;4.9126,11.3382,.0987;7.4152,8.4718,-.2421;6.1564,9.2315,-.4137;6.1501,10.6483,-.0254;7.3599,11.3167,.1503;9.838,8.4508,-.1403;8.6202,9.2213,.0393;8.6114,10.5938,.1099;9.8573,11.3119,.1409;12.3232,8.4542,.0634;11.1118,9.1912,-.2832;11.0835,10.6427,-.0401;12.2867,11.3459,.0288;14.7957,8.4995,.1271;13.5595,9.1259,-.2341;13.5411,10.6867,-.3;14.7777,11.3815,-.0233;17.2155,8.5611,.206;15.988,9.2408,.103;15.9918,10.6681,.017;17.229,11.3428,.1181;19.6641,8.5141,.3882;18.4292,9.2331,.3102;18.4312,10.6591,.2945;19.6754,11.3676,.2895;-.0064,12.7586,-.0355;-1.2029,13.5021,.1282;-1.2249,14.9107,.0586;-.018,15.6474,-.3183;2.4924,12.7548,.0402;1.2571,13.4523,-.3039;1.2784,14.9318,-.3554;2.488,15.6302,.0901;4.9111,12.75,.278;3.6892,13.4655,.2048;3.6811,14.9037,.2473;4.9123,15.6019,.3551;7.3719,12.7376,.3192;6.1474,13.4531,.3645;6.1503,14.8727,.3664;7.3789,15.5479,.2554;9.8484,12.7224,.23;8.6004,13.4405,.2894;8.5833,14.8446,.2169;9.8072,15.5733,-.1476;12.297,12.7379,.2483;11.0673,13.4128,.2288;11.0932,14.8313,-.0901;12.3344,15.567,.061;14.7323,12.7793,.1586;13.53,13.4679,.2645;13.5241,14.9043,.2386;14.7719,15.6362,.3083;17.2584,12.7856,-.0776;15.9682,13.5335,-.0251;15.9976,14.9476,.3268;17.2204,15.6286,.3959;19.6858,12.7918,.2585;18.4806,13.5121,.2382;18.4648,14.9085,.3281;19.6934,15.619,.2765;.0004,17.1087,-.0888;-1.2312,17.7767,.3139;-1.2183,19.1886,.3258;.0204,19.8816,.2368;2.4736,17.0319,.2498;1.2678,17.7774,.1817;1.2643,19.1614,.2688;2.5059,19.8728,.2664;4.9025,17.0054,.3343;3.705,17.7336,.374;3.7191,19.1621,.3162;4.9466,19.8799,.203;7.3979,16.9765,-.0777;6.12,17.7291,-.0014;6.1632,19.1767,.1659;7.3835,19.853,.0935;9.8479,17.0306,.0371;8.6403,17.7327,.0872;8.6286,19.1313,.1004;9.8592,19.8339,.1378;12.3012,16.9867,-.2606;11.0586,17.7188,-.0155;11.08,19.1215,.1013;12.3119,19.8483,.1289;14.7919,17.0326,.2243;13.5848,17.7421,-.178;13.5429,19.18,.048;14.7541,19.8775,.0337;17.225,17.0473,.4415;15.9987,17.7495,.3196;16.0038,19.1636,.1155;17.2151,19.8424,.0564;19.6868,17.0568,.3676;18.4524,17.7635,.4309;18.4447,19.1724,.2797;19.6719,19.8944,.2208;-.1312,16.5456,-1.4485;6.6742,17.3014,-1.2963;13.026,17.3461,-1.4718;1.3815,14.1603,-1.5818;10.4258,15.1172,-1.3806;16.6178,13.2457,-1.3026;1.148,9.7462,-1.3508;6.9067,8.8442,-1.5859;13.5359,9.8652,-1.4777;4.0969,8.7132,-1.5442;10.4352,8.6962,-1.4689;17.8848,6.787,-1.2769;-1.7728,2.6319,-1.5793;5.5366,2.6318,-1.5323;13.9373,2.6195,-1.364;1.2842,1.4736,-1.4489;8.7696,1.527,-1.39;16.5676,.251,-1.6215;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="169">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.164250104873e-2" y3="-1.027525714916e-2" z3="2.437962191203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189870745926e0" y3="6.970409144262e-1" z3="-1.098917571879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153968073769e0" y3="2.143527220928e0" z3="-3.643951860779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.359253934139e-2" y3="2.893044823166e0" z3="3.784787003745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517280936859e0" y3="-7.691362197288e-4" z3="5.749955852868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270508129747e0" y3="6.824130276746e-1" z3="-2.383904130826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278311289783e0" y3="2.196824295711e0" z3="-1.733261132041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.518184467456e0" y3="2.872647690019e0" z3="1.345784126995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952050530966e0" y3="2.009524151009e-2" z3="2.708210101322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711296118868e0" y3="7.242544970868e-1" z3="-2.990187965339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689238114541e0" y3="2.147369115547e0" z3="-3.650439993752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910871957474e0" y3="2.894173807732e0" z3="-2.387536525645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378717386742e0" y3="-1.434122786024e-2" z3="-4.559770842365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183700512371e0" y3="6.909792982425e-1" z3="-1.261656928059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217763074053e0" y3="2.142752118577e0" z3="-3.597435645617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403700471445e0" y3="2.874983823155e0" z3="4.455935400665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881625198521e0" y3="-1.677041129690e-2" z3="1.180369099733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650226490354e0" y3="6.855816593845e-1" z3="-2.193519417201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661601260717e0" y3="2.188384531643e0" z3="-7.337736769602e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865259438864e0" y3="2.854037496365e0" z3="3.851935458286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230229413461e1" y3="-1.030973761119e-2" z3="2.315782877956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106657021872e1" y3="7.011287647088e-1" z3="2.362848941108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106585763571e1" y3="2.139431103470e0" z3="3.679567905434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227552629811e1" y3="2.862963779329e0" z3="3.929394948231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471705476256e1" y3="1.704560523263e-2" z3="-4.460982707436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351536103147e1" y3="6.948917733016e-1" z3="1.103202381010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346930172599e1" y3="2.150134805263e0" z3="-6.059328277229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473945527683e1" y3="2.905177054056e0" z3="-1.527379167829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723985128258e1" y3="-2.784725422235e-2" z3="-3.646188085363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593392003639e1" y3="7.396718493866e-1" z3="-4.139520151232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599054577440e1" y3="2.170654938065e0" z3="-1.634108162514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719087483742e1" y3="2.838873850441e0" z3="-9.448085925319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969309450180e1" y3="2.700984296226e-2" z3="-1.264860813016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846539320355e1" y3="7.404838187653e-1" z3="-1.696448467367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842337343159e1" y3="2.118154450586e0" z3="-1.767075916780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965786511309e1" y3="2.881564885333e0" z3="-3.066443230073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.556230633773e-2" y3="4.243211644061e0" z3="3.255433396995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235825272549e0" y3="4.954244846893e0" z3="3.538489495898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230575545854e0" y3="6.380788017128e0" z3="5.238185324652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.721728501872e-4" y3="7.091568322739e0" z3="5.725117758579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497127178208e0" y3="4.273383942848e0" z3="3.636963774896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256164809059e0" y3="4.975279270530e0" z3="4.683895594153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244306407537e0" y3="6.373814269857e0" z3="5.508168282690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477170940896e0" y3="7.110593327664e0" z3="4.232571169437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935968695447e0" y3="4.285893262577e0" z3="1.792519748801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721512076053e0" y3="4.977075986367e0" z3="3.777418652644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731104846962e0" y3="6.400432437835e0" z3="3.490541122667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927156507361e0" y3="7.069154093880e0" z3="9.468381004345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388577800722e0" y3="4.239405720141e0" z3="2.597168620373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151620124385e0" y3="4.961096191144e0" z3="2.384686111781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165358448484e0" y3="6.381921184400e0" z3="1.783301974634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390729614922e0" y3="7.050629767631e0" z3="9.196017450952e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845733433475e0" y3="4.256248072464e0" z3="5.531567123918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613426860951e0" y3="4.955344059181e0" z3="4.473915061526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609674024440e0" y3="6.361973585210e0" z3="3.252491674533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849553379801e0" y3="7.052190437912e0" z3="2.910832415059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710028226e1" y3="4.257839524013e0" z3="5.308862648656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107407147949e1" y3="4.970869788197e0" z3="6.283895768827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105728914511e1" y3="6.392004089652e0" z3="5.062307543210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230428020339e1" y3="7.118905961550e0" z3="4.205188616163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475308279572e1" y3="4.307398493927e0" z3="2.377526082843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354467813020e1" y3="4.985545265542e0" z3="4.588887563809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354275846643e1" y3="6.398897115334e0" z3="4.978659623414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477262636084e1" y3="7.100190068689e0" z3="3.810596838765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721870663518e1" y3="4.270924722344e0" z3="4.655144596396e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598416674428e1" y3="4.989618881574e0" z3="1.869044994762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706035822e1" y3="6.389267278442e0" z3="2.543926890650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718799744223e1" y3="7.130970160500e0" z3="-4.577731405930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967756685882e1" y3="4.272703787179e0" z3="1.288628333186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843614557022e1" y3="4.938583996603e0" z3="1.385704228754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848534827299e1" y3="6.386020729195e0" z3="-8.020602886626e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968906571246e1" y3="7.106748716897e0" z3="3.707541757465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.561976979383e-2" y3="8.491144700720e0" z3="4.160403314141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224042841202e0" y3="9.222685700440e0" z3="3.835210034785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226018278052e0" y3="1.065690609553e1" z3="2.580220190999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.032926517044e-2" y3="1.137782840801e1" z3="5.052130035225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454867222746e0" y3="8.475271403923e0" z3="2.212010089956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201127889797e0" y3="9.165524277853e0" z3="2.434079649236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217593038387e0" y3="1.063735329632e1" z3="-2.106952255625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489183764744e0" y3="1.135798181441e1" z3="-2.500756057472e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898022150299e0" y3="8.455499348532e0" z3="-3.602617183774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630458839509e0" y3="9.202260237662e0" z3="-2.453636360103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685211599854e0" y3="1.065377395964e1" z3="-3.827731136662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912582193947e0" y3="1.133820771808e1" z3="9.872783753582e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415236514591e0" y3="8.471804247770e0" z3="-2.420933927822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156366308465e0" y3="9.231534758808e0" z3="-4.137321786011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150066894737e0" y3="1.064832731632e1" z3="-2.544134366713e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359940549779e0" y3="1.131668528784e1" z3="1.502555287510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837982095292e0" y3="8.450750388677e0" z3="-1.402671716786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620191630027e0" y3="9.221325319808e0" z3="3.933871356497e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611399239238e0" y3="1.059376145578e1" z3="1.098904019923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857315925270e0" y3="1.131191303304e1" z3="1.409277179975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232315717002e1" y3="8.454155051378e0" z3="6.344449308905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111177217160e1" y3="9.191208147432e0" z3="-2.832142415042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108349109312e1" y3="1.064274940821e1" z3="-4.005847648911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228673396474e1" y3="1.134590675650e1" z3="2.880067219395e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479572070056e1" y3="8.499502066130e0" z3="1.271132127613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355951119295e1" y3="9.125891610644e0" z3="-2.340668571716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354110670954e1" y3="1.068670137144e1" z3="-2.999733936978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477771897840e1" y3="1.138151035801e1" z3="-2.332781720340e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721548392270e1" y3="8.561145819699e0" z3="2.059528960029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598796223363e1" y3="9.240757560407e0" z3="1.030311794867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599182983228e1" y3="1.066808988431e1" z3="1.703325997801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722895997364e1" y3="1.134284012009e1" z3="1.181281123335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966409653566e1" y3="8.514052472957e0" z3="3.881518231198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842918011182e1" y3="9.233106570501e0" z3="3.101753937836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843123922128e1" y3="1.065910377402e1" z3="2.944633593795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967535639449e1" y3="1.136757069094e1" z3="2.895113782563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.430174133652e-3" y3="1.275864131105e1" z3="-3.554180087212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202914536497e0" y3="1.350213194278e1" z3="1.281804396930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224914933849e0" y3="1.491073704490e1" z3="5.856977294273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.804969642437e-2" y3="1.564735254119e1" z3="-3.183096226686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492449613998e0" y3="1.275484701723e1" z3="4.022360511313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257134998294e0" y3="1.345233995987e1" z3="-3.039275431864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278417681860e0" y3="1.493178726695e1" z3="-3.554455479083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488028798715e0" y3="1.563015481167e1" z3="9.011379435326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911111894722e0" y3="1.275000286974e1" z3="2.780317244687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689232373859e0" y3="1.346546970456e1" z3="2.047880298600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681062851838e0" y3="1.490367893482e1" z3="2.472787835780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912339601671e0" y3="1.560188870256e1" z3="3.551080817380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371935038934e0" y3="1.273758764284e1" z3="3.192283729020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147361282615e0" y3="1.345305936313e1" z3="3.644539056686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150315812483e0" y3="1.487269543902e1" z3="3.663936271643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378927219705e0" y3="1.554794773245e1" z3="2.554029171596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848420048181e0" y3="1.272238644458e1" z3="2.299579709052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600418944395e0" y3="1.344054774183e1" z3="2.893505853751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583335113538e0" y3="1.484458096585e1" z3="2.169170983772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807209593648e0" y3="1.557325725104e1" z3="-1.476153447929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229696029360e1" y3="1.273786014045e1" z3="2.483284649475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106730336840e1" y3="1.341283174555e1" z3="2.288329887609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109321161197e1" y3="1.483128449615e1" z3="-9.009127206288e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233436435645e1" y3="1.556697664177e1" z3="6.097917676315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473225693805e1" y3="1.277930172171e1" z3="1.586371216913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352996503191e1" y3="1.346785834271e1" z3="2.644529821677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352405174468e1" y3="1.490427019483e1" z3="2.385655360832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477187735513e1" y3="1.563621411759e1" z3="3.082798435505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725835914746e1" y3="1.278562561040e1" z3="-7.762242685959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596815859242e1" y3="1.353351891599e1" z3="-2.508897745966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599764144205e1" y3="1.494757638320e1" z3="3.268429045510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722040837851e1" y3="1.562858534375e1" z3="3.958590947041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968581742626e1" y3="1.279180195930e1" z3="2.584928747989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848058095882e1" y3="1.351206683639e1" z3="2.382021015457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846478759758e1" y3="1.490845872027e1" z3="3.280785837469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969341138674e1" y3="1.561904575339e1" z3="2.764556203980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.110222364266e-4" y3="1.710872737067e1" z3="-8.880971467234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231248978138e0" y3="1.777665113041e1" z3="3.139025868450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218254335214e0" y3="1.918860998823e1" z3="3.258433656251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.039636202638e-2" y3="1.988159103369e1" z3="2.368095597583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473583689165e0" y3="1.703188025908e1" z3="2.497874836096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267802593770e0" y3="1.777743857267e1" z3="1.817268225515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264321281572e0" y3="1.916138525576e1" z3="2.687699285272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505911220726e0" y3="1.987276937244e1" z3="2.663977036336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902481328001e0" y3="1.700541306394e1" z3="3.343200515460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705014423504e0" y3="1.773355076347e1" z3="3.740492844538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719108714494e0" y3="1.916205495920e1" z3="3.162120596157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946597495944e0" y3="1.987992971609e1" z3="2.029801274426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397924292175e0" y3="1.697654502127e1" z3="-7.768503342495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119951425851e0" y3="1.772906621997e1" z3="-1.371295674935e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163200387975e0" y3="1.917674288051e1" z3="1.658898056331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.383473687990e0" y3="1.985295923616e1" z3="9.351393721204e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847924781590e0" y3="1.703059010744e1" z3="3.712572182736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640326962108e0" y3="1.773271157138e1" z3="8.721508988621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628598592265e0" y3="1.913129339004e1" z3="1.004375129599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859227869801e0" y3="1.983394327345e1" z3="1.377982076959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230119385909e1" y3="1.698672226451e1" z3="-2.606182023885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105863535821e1" y3="1.771881359191e1" z3="-1.546427811255e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108003100166e1" y3="1.912151507733e1" z3="1.013071452815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231192263951e1" y3="1.984834619579e1" z3="1.289020172708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479192685645e1" y3="1.703262394314e1" z3="2.242890065067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358482047881e1" y3="1.774212182649e1" z3="-1.780469753059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354292722996e1" y3="1.917995383208e1" z3="4.796225067613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475413420376e1" y3="1.987752393001e1" z3="3.370906322752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722504433343e1" y3="1.704733218406e1" z3="4.414692940196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599868850974e1" y3="1.774954299929e1" z3="3.195537460777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600381460245e1" y3="1.916362825751e1" z3="1.154529966341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721511362077e1" y3="1.984242132192e1" z3="5.638870429611e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968677533979e1" y3="1.705683625751e1" z3="3.675650238056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845244866055e1" y3="1.776348564147e1" z3="4.309292967888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844469815759e1" y3="1.917239347656e1" z3="2.796741080720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967188737225e1" y3="1.989436217206e1" z3="2.207861852954e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.312088118405e-1" y3="1.654555791771e1" z3="-1.448526725464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674195626489e0" y3="1.730141922712e1" z3="-1.296311784144e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302595916064e1" y3="1.734605255232e1" z3="-1.471809059045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.381519397298e0" y3="1.416029001708e1" z3="-1.581802947932e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042576686790e1" y3="1.511717335071e1" z3="-1.380628147395e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.661780449505e1" y3="1.324573478435e1" z3="-1.302612140437e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148047963885e0" y3="9.746191683794e0" z3="-1.350849278480e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906663600282e0" y3="8.844227491870e0" z3="-1.585893543715e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353591675449e1" y3="9.865173157988e0" z3="-1.477712702639e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.096865552375e0" y3="8.713241040183e0" z3="-1.544215427944e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043522861065e1" y3="8.696210361442e0" z3="-1.468895463842e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788479669735e1" y3="6.786992998349e0" z3="-1.276862478363e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.772793605016e0" y3="2.631919103628e0" z3="-1.579284827940e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.536573987063e0" y3="2.631794591004e0" z3="-1.532288043584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393727795929e1" y3="2.619475268997e0" z3="-1.364007721869e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.284175816456e0" y3="1.473551043823e0" z3="-1.448906987953e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.769634519556e0" y3="1.527003856731e0" z3="-1.390039084740e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656756519181e1" y3="2.509616088829e-1" z3="-1.621541467030e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0116,-.0103,.0244;-1.1899,.697,-.1099;-1.154,2.1435,-.3644;.0336,2.893,.0378;2.5173,-.0008,.0575;1.2705,.6824,-.2384;1.2783,2.1968,-.1733;2.5182,2.8726,.1346;4.9521,.0201,.0271;3.7113,.7243,-.0299;3.6892,2.1474,-.0365;4.9109,2.8942,-.2388;7.3787,-.0143,-.0456;6.1837,.691,-.1262;6.2178,2.1428,-.3597;7.4037,2.875,.0446;9.8816,-.0168,.118;8.6502,.6856,-.2194;8.6616,2.1884,-.0734;9.8653,2.854,.3852;12.3023,-.0103,.2316;11.0666,.7011,.2363;11.0659,2.1394,.368;12.2755,2.863,.3929;14.7171,.017,-.0446;13.5154,.6949,.1103;13.4693,2.1501,-.0606;14.7395,2.9052,-.1527;17.2399,-.0278,-.3646;15.9339,.7397,-.414;15.9905,2.1707,-.1634;17.1909,2.8389,-.0945;19.6931,.027,-.0126;18.4654,.7405,-.1696;18.4234,2.1182,-.1767;19.6579,2.8816,-.3066;.0156,4.2432,.3255;-1.2358,4.9542,.3538;-1.2306,6.3808,.5238;-.0008,7.0916,.5725;2.4971,4.2734,.3637;1.2562,4.9753,.4684;1.2443,6.3738,.5508;2.4772,7.1106,.4233;4.936,4.2859,.1793;3.7215,4.9771,.3777;3.7311,6.4004,.3491;4.9272,7.0692,.0947;7.3886,4.2394,.2597;6.1516,4.9611,.2385;6.1654,6.3819,.1783;7.3907,7.0506,.092;9.8457,4.2562,.5532;8.6134,4.9553,.4474;8.6097,6.362,.3252;9.8496,7.0522,.2911;12.2971,4.2578,.5309;11.0741,4.9709,.6284;11.0573,6.392,.5062;12.3043,7.1189,.4205;14.7531,4.3074,.2378;13.5447,4.9855,.4589;13.5428,6.3989,.4979;14.7726,7.1002,.3811;17.2187,4.2709,.0466;15.9842,4.9896,.1869;15.9771,6.3893,.2544;17.188,7.131,-.0458;19.6776,4.2727,.1289;18.4361,4.9386,.1386;18.4853,6.386,-.008;19.6891,7.1067,.3708;-.0256,8.4911,.416;-1.224,9.2227,.3835;-1.226,10.6569,.258;-.0203,11.3778,.0505;2.4549,8.4753,.2212;1.2011,9.1655,.0243;1.2176,10.6374,-.2107;2.4892,11.358,-.025;4.898,8.4555,-.3603;3.6305,9.2023,-.2454;3.6852,10.6538,-.0383;4.9126,11.3382,.0987;7.4152,8.4718,-.2421;6.1564,9.2315,-.4137;6.1501,10.6483,-.0254;7.3599,11.3167,.1503;9.838,8.4508,-.1403;8.6202,9.2213,.0393;8.6114,10.5938,.1099;9.8573,11.3119,.1409;12.3232,8.4542,.0634;11.1118,9.1912,-.2832;11.0835,10.6427,-.0401;12.2867,11.3459,.0288;14.7957,8.4995,.1271;13.5595,9.1259,-.2341;13.5411,10.6867,-.3;14.7777,11.3815,-.0233;17.2155,8.5611,.206;15.988,9.2408,.103;15.9918,10.6681,.017;17.229,11.3428,.1181;19.6641,8.5141,.3882;18.4292,9.2331,.3102;18.4312,10.6591,.2945;19.6754,11.3676,.2895;-.0064,12.7586,-.0355;-1.2029,13.5021,.1282;-1.2249,14.9107,.0586;-.018,15.6474,-.3183;2.4924,12.7548,.0402;1.2571,13.4523,-.3039;1.2784,14.9318,-.3554;2.488,15.6302,.0901;4.9111,12.75,.278;3.6892,13.4655,.2048;3.6811,14.9037,.2473;4.9123,15.6019,.3551;7.3719,12.7376,.3192;6.1474,13.4531,.3645;6.1503,14.8727,.3664;7.3789,15.5479,.2554;9.8484,12.7224,.23;8.6004,13.4405,.2894;8.5833,14.8446,.2169;9.8072,15.5733,-.1476;12.297,12.7379,.2483;11.0673,13.4128,.2288;11.0932,14.8313,-.0901;12.3344,15.567,.061;14.7323,12.7793,.1586;13.53,13.4679,.2645;13.5241,14.9043,.2386;14.7719,15.6362,.3083;17.2584,12.7856,-.0776;15.9682,13.5335,-.0251;15.9976,14.9476,.3268;17.2204,15.6286,.3959;19.6858,12.7918,.2585;18.4806,13.5121,.2382;18.4648,14.9085,.3281;19.6934,15.619,.2765;.0004,17.1087,-.0888;-1.2312,17.7767,.3139;-1.2183,19.1886,.3258;.0204,19.8816,.2368;2.4736,17.0319,.2498;1.2678,17.7774,.1817;1.2643,19.1614,.2688;2.5059,19.8728,.2664;4.9025,17.0054,.3343;3.705,17.7336,.374;3.7191,19.1621,.3162;4.9466,19.8799,.203;7.3979,16.9765,-.0777;6.12,17.7291,-.0014;6.1632,19.1767,.1659;7.3835,19.853,.0935;9.8479,17.0306,.0371;8.6403,17.7327,.0872;8.6286,19.1313,.1004;9.8592,19.8339,.1378;12.3012,16.9867,-.2606;11.0586,17.7188,-.0155;11.08,19.1215,.1013;12.3119,19.8483,.1289;14.7919,17.0326,.2243;13.5848,17.7421,-.178;13.5429,19.18,.048;14.7541,19.8775,.0337;17.225,17.0473,.4415;15.9987,17.7495,.3196;16.0038,19.1636,.1155;17.2151,19.8424,.0564;19.6868,17.0568,.3676;18.4524,17.7635,.4309;18.4447,19.1724,.2797;19.6719,19.8944,.2208;-.1312,16.5456,-1.4485;6.6742,17.3014,-1.2963;13.026,17.3461,-1.4718;1.3815,14.1603,-1.5818;10.4258,15.1172,-1.3806;16.6178,13.2457,-1.3026;1.148,9.7462,-1.3508;6.9067,8.8442,-1.5859;13.5359,9.8652,-1.4777;4.0969,8.7132,-1.5442;10.4352,8.6962,-1.4689;17.8848,6.787,-1.2769;-1.7728,2.6319,-1.5793;5.5366,2.6318,-1.5323;13.9373,2.6195,-1.364;1.2842,1.4736,-1.4489;8.7696,1.527,-1.39;16.5676,.251,-1.6215;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35889.6981327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35794.4297104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.5320209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-40125.7157808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35425.2804005</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.4991981</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35834.6809061</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35787.5377704</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3629343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.6344718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35790.8803782</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2356638</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35831.6960853</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35796.9291219</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2070801</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35833.6435433</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35807.3361512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1523396</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35836.7420604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.1368558</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1063080</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.7279844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.8583415</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0271542</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3999233</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3778214</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0465953</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.9852793</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1271995</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0423037</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9935156</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.6171141</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0555351</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.4675251</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4868532</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0405026</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.9191551</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.7516663</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0355317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4187692</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1824012</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292723</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5584614</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3310057</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294257</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5846473</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4759495</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294609</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5772631</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5229022</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293764</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5822558</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5778085</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296929</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5958895</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5881007</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295532</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="20">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6065432</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5989732</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294294</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="21">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6172190</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6145339</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293261</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.616786</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-5.238310748945e-3 -1.473346462239e-2 -7.545669806895e-3 -2.147493288045e-2 2.620726955290e-4 -5.674099216460e-3 -5.473268507837e-3 1.455554025094e-2 2.953866203309e-3 5.703486909222e-3 -7.013777629627e-4 -3.812128108475e-3 3.942987333147e-3 -2.598507417477e-2 7.191761378729e-3 5.165295604457e-3 7.252569731529e-3 -2.420928654563e-2 -1.855321835416e-2 -9.752808010879e-3 -1.496337380500e-2 6.830028723670e-3 -1.718414658188e-2 -9.126187399196e-3 3.579601694571e-2 -3.102922176594e-2 -1.136159495753e-2 -3.698115728180e-3 -2.297800557224e-2 5.177155398645e-3 9.294917202557e-4 6.906821507541e-3 1.235626387980e-3 -1.743209509231e-2 8.102854669565e-3 2.614805566305e-2 1.915154475078e-2 2.204585108112e-2 -5.866671287111e-3 -3.551280392573e-2 -6.023333083078e-3 -2.320091752346e-2 -2.583105926789e-2 2.801287354569e-3 -6.101155433035e-3 -1.033183870713e-2 -1.936087104380e-2 -4.769194107686e-3 -5.039940862313e-3 1.832281685304e-2 
6.858762585622e-3 2.229752773248e-2 3.242114660642e-2 9.892662931579e-3 1.109363453945e-2 -1.026643108895e-2 1.816727224674e-3 1.959253546224e-2 3.123416072407e-3 -6.413815276869e-3 2.790629309816e-2 9.131895491175e-3 -9.146560451688e-3 -3.658825088926e-2 1.196386847469e-2 2.615984731615e-3 -1.006303229870e-2 8.802252159470e-3 -4.863212747522e-3 3.047370213860e-2 1.694182961611e-2 -7.336519941067e-3 1.773692925795e-2 -1.054317763466e-2 -1.207534762353e-2 9.275201423216e-3 -1.914038141773e-2 -1.086043497935e-2 -2.904183504292e-2 3.536716504425e-3 6.307457943095e-3 1.579477834130e-2 -1.611021192091e-2 1.102065380800e-2 2.426127461204e-2 1.556638788198e-2 3.181036793662e-3 -8.706753680338e-3 -5.255646659317e-3 -2.996199665805e-2 3.077130675858e-2 5.007867726071e-3 -1.049893384381e-2 -1.962643992624e-2 -9.576625760819e-3 -9.790868724929e-4 1.240532364739e-2 1.776888495632e-2 -1.773032419602e-2 2.517232561876e-3 1.133344550038e-2 -5.305649761119e-3 6.289497414542e-3 -1.526496101560e-2 -3.555040822590e-3 
3.332350882562e-2 -2.138130988408e-3 -6.500851243229e-3 -3.879587745081e-2 4.288579470820e-4 -1.511952656997e-2 3.059637214687e-2 1.194812893983e-2 -7.423656136942e-3 2.931450229092e-3 1.121230881832e-2 6.507639145476e-3 9.887123209101e-3 5.849802180701e-3 -1.027015551542e-2 -1.992936717187e-2 -2.997072839317e-3 -3.940293997292e-4 -4.133409833743e-3 7.884946772201e-3 -2.013674717317e-2 -4.475075615203e-3 1.240102517470e-2 -1.096984059367e-2 1.804958506728e-2 -1.022222379811e-2 -1.237720893091e-2 3.601294266877e-3 2.019895706536e-2 1.896695106223e-2 3.958659573507e-2 2.731672546440e-3 -1.356097749358e-2 3.013294159481e-3 1.157224661424e-2 -3.220524069654e-3 1.140981655100e-3 4.758616069398e-3 -1.683761678243e-2 1.559497858670e-3 1.266489155700e-2 2.205433880679e-2 1.497731049058e-2 -1.338114169736e-2 1.927667081735e-2 -1.078926871114e-2 5.348063879383e-3 1.810284930837e-2 -1.129586146881e-2 -4.488584818060e-3 1.833160575885e-2 -2.370984393362e-2 -2.392660227015e-2 5.664332763796e-3 8.035820192212e-3 
1.695417446739e-2 -5.909505911234e-3 -2.795220340722e-2 -2.217219612395e-2 -6.819165567437e-3 1.944948879715e-2 1.772304696081e-2 -9.119019945960e-3 -6.153413083930e-3 -2.483907806642e-2 7.528296354231e-3 -1.726470419063e-2 1.480278968648e-2 1.146908675324e-2 -1.367661987770e-2 7.333361298081e-3 -9.358507307093e-3 2.794805584054e-2 8.475363274656e-4 4.181588062087e-3 1.190962791538e-2 1.073104409356e-2 5.587412920708e-3 -1.101507351051e-2 2.313145066728e-2 -6.848523623013e-3 -2.530801573653e-3 -1.794510580525e-3 8.388743854431e-3 -2.237788494850e-2 1.169101714180e-2 -8.263186987489e-3 1.541201575593e-2 4.483854210190e-3 1.380458649494e-2 1.638848934413e-2 8.809519645073e-3 -1.009655107152e-2 9.975740183587e-3 6.145382066118e-3 -9.157037007681e-3 -1.797389448765e-2 -2.140926015738e-2 4.560674873149e-3 -3.548787027971e-3 -3.467887327721e-4 -9.658350483618e-3 -2.579047054608e-2 1.085491580963e-2 1.837870830234e-2 -2.366825744139e-3 -1.734985574392e-2 -7.784296061614e-3 -9.659189117600e-3 1.075336157273e-2 
-3.901995767008e-3 -3.149632556246e-3 -2.522563009201e-2 7.277754184987e-4 -1.275609620780e-2 1.388660365260e-2 4.421036909398e-3 4.744723284437e-3 -1.248610256942e-2 -1.087005567789e-3 3.504884505177e-4 1.676882173264e-2 -3.759686517757e-3 2.097807794724e-2 -4.195543945999e-3 -7.188237900272e-3 -3.127658079768e-3 7.503619156587e-3 -8.206453651798e-3 2.066421629389e-2 -1.254412946684e-2 -1.869561236419e-3 -2.749328093599e-2 2.851949374045e-2 -2.335636444067e-3 -2.108502132387e-2 1.948632476702e-2 -1.744313932220e-2 -4.715105427376e-3 -1.372417476705e-2 -5.191920232530e-3 9.175806854157e-3 1.934795586710e-2 -3.296373122045e-3 1.303606421447e-2 6.029536376702e-3 6.248833131371e-3 3.552026450609e-2 -1.226340499989e-2 2.971765035622e-3 -2.186555297982e-2 6.788956522040e-3 9.263360161104e-3 3.620547243818e-2 -2.221592526935e-2 -3.990202831916e-3 1.332563988056e-2 1.982885257669e-2 8.267650825575e-3 -9.057340483222e-3 6.677548156470e-3 -1.030417349592e-2 7.938075035953e-5 5.644659507272e-4 -1.604640675661e-2 
1.076716554811e-2 -1.023265665145e-2 -1.210530109607e-2 1.590741971255e-2 -1.035577430958e-2 -1.812846216803e-2 -8.591976176851e-4 -1.016318597330e-2 -3.858244584717e-3 1.078980994105e-2 -1.129297466695e-2 -8.794763969202e-3 -3.812890485809e-2 1.942771924605e-2 4.559344625380e-3 1.421620589664e-2 8.172308919982e-3 1.550250172278e-2 3.807875548772e-2 -2.034370563762e-2 -7.174272815382e-3 5.916496579953e-3 -7.684864368075e-3 -1.947127193521e-2 -3.316755142399e-3 2.605215629940e-2 1.337216694982e-2 -8.139847614990e-3 1.298982427688e-2 3.474370180895e-3 3.650423913707e-2 1.898466202883e-2 1.076975339966e-2 -3.713660414443e-2 -1.839416428556e-2 1.965707456655e-2 2.666635027380e-2 1.867861021979e-2 2.717772299556e-2 -3.095434101820e-2 9.644849563290e-3 5.842795399090e-3 1.809365295380e-2 -2.168197589387e-2 1.884304522860e-2 -4.194945506753e-2 2.528884434494e-2 7.390861708197e-3 1.292194856293e-2 -2.390796391466e-2 1.752311005055e-2 -2.374165861311e-2 -1.795926369857e-2 5.988403137500e-3 -1.452733211067e-2 
5.840434615582e-3 1.666930356478e-2 -1.108381280296e-3 1.865632555174e-2 9.052401933114e-3 -1.077180696934e-2 4.712947809147e-3 1.200715941088e-2 -2.344090629828e-2 -1.572327468038e-2 4.452946140731e-3 3.816583152781e-2 -4.111534831450e-2 2.145670772820e-2 9.026630583242e-4 9.041410777845e-3 8.232953291601e-3 -7.664880081961e-3 -2.914995638514e-2 6.912164713858e-3 2.887108122505e-2 -4.292985250202e-3 -5.658185594669e-3 3.967394770037e-3 -3.282691426505e-2 -2.826809133181e-2 -2.815194360286e-2 1.865469339410e-2 -1.586936441118e-2 -1.197738044989e-2 4.444795337981e-3 -1.718011671567e-2 -1.222634262779e-2 -8.458702460286e-3 -2.452278880607e-2 2.013140314882e-3 -3.187104039537e-2 -3.245592512008e-3 -2.906840947042e-2 2.849201306032e-2 -8.160688325248e-3 3.455222204860e-2 4.457614323525e-3 -3.085640523572e-3 -2.593030951491e-3 1.228256105129e-2 -1.689866050238e-2 -1.062306491014e-2 -6.423271333489e-3 -7.397363702855e-3 7.580880606608e-4 -2.151051776163e-4 -7.691107871293e-3 1.514333195333e-3 1.691290409208e-2 
-1.320799945850e-2 -2.103043545242e-2 -2.436871844322e-3 -2.544061751745e-3 -1.978507817940e-2 6.010966514968e-3 4.567902967854e-3 1.044470871867e-3 -2.663624665862e-3 1.290657849633e-2 2.143790190132e-2 5.167319853318e-3 5.225726139871e-3 -7.448132599007e-3 -1.811574573436e-2 -1.427804016101e-2 6.987598292544e-3 -1.309612026075e-2 2.673068867019e-3 -4.447171777361e-3 -2.037257422107e-2 -2.989616797289e-2 -6.626026474684e-3 -9.420841354112e-3 -9.101799925992e-3 1.296468827971e-2 -5.942615024514e-3 -5.092314925515e-3 -3.463577472796e-3 -1.011431497404e-2 1.667573733328e-2 -6.543762574607e-3 -1.042673889136e-2 1.266892231328e-2 -3.137880007454e-3 9.773489944343e-3 -5.651739343897e-3 -7.232001379520e-3 6.973525097229e-3 -1.083061448155e-2 1.286225245862e-2 -1.876080899347e-2 7.647743018431e-3 -1.555313875919e-3 7.192240792602e-3 -4.044706253620e-3 -1.816556852289e-2 6.323745674475e-3 2.985526293320e-3 1.314596995739e-2 -1.568143431531e-2 9.668533560177e-4 -5.575982701274e-3 1.590588836842e-2 1.371669942194e-2 
5.424935227911e-5 -4.234334310296e-3 -5.346022633612e-3 3.441606160481e-2 1.289721567319e-2 -2.452816267299e-3 6.470105838762e-4 -3.842189806565e-4 -8.950728559138e-3 -1.204191344021e-2 -7.291544914907e-3 1.600748485794e-2 9.612014650593e-3 1.075080923041e-2 1.345522531608e-2 -5.247392147266e-3 -1.264713048457e-2 7.655198050488e-4 -5.271119265033e-3 1.657884219984e-2 1.884884307460e-3 6.287683309118e-3 -3.525437483553e-3 -2.182140376218e-2 -2.977589405520e-2 1.336989989281e-2 9.363244660119e-3 -6.244678589753e-3 2.361121563068e-2 7.308659631540e-4 -6.643890118419e-3 3.294614360690e-2 5.551227989371e-3 5.181741848509e-3 1.864619975848e-2 1.742632600364e-2 1.847667774681e-2 2.321447848806e-2 3.127987418243e-3 -2.829355420100e-2 1.238623358580e-2 5.181118212894e-3 -3.765839780864e-2 -2.636561961932e-2 4.106964989009e-2 -7.790674030423e-3 1.823069997710e-2 -4.121313006030e-4 1.927822053625e-2 -7.723209889654e-3 -5.272267678595e-3 3.874056655020e-2 -1.334369508279e-2 3.051160867076e-2 -1.967722639863e-2 
-9.575257696026e-3 1.489560598935e-2 -1.677130668115e-2 -1.814279306913e-3 1.045548814873e-2 -4.477414738780e-3 4.663577039139e-3 2.135737651861e-2 3.592973417685e-2 2.661829413472e-3 2.351353009612e-2 -1.299010994926e-2 -8.657847477024e-3 5.875228111888e-3 1.451097195671e-2 -3.726543006496e-3 2.212689228392e-2 5.868716630342e-3 1.861862836427e-2 1.050010689477e-2 1.624096826095e-2 1.592048308489e-2 9.904288121323e-3 3.250795938280e-3 9.666454330293e-3 3.913758882645e-3 -1.609334289338e-2 -6.335193821794e-3 -1.459099946841e-2 1.395529285654e-3 5.137764792751e-3 -1.662897125777e-2 -2.464342955345e-3 7.433245958299e-5 -2.054937963907e-3 -6.972356655739e-3 -9.221799737620e-3 -8.332742228415e-3 -4.003920693354e-3 -5.601125109327e-3 9.173890611453e-3 1.409901395221e-2 1.885266246111e-2 2.666184914455e-3 -5.979763099291e-3 2.510049563860e-3 -2.956959045761e-3 -1.878252555110e-2 -1.560049711432e-2 1.659372533089e-2 3.595555246392e-3 -1.432388438623e-2 1.865018118669e-2 2.241743876674e-3 -2.166165116666e-2 
-2.662426453869e-2 -4.734717480532e-3 3.305720530550e-3 1.364760119341e-2 -8.230971337968e-3 9.512804271655e-3 7.942559292609e-3 -6.837255127173e-3 3.064934411989e-2 -2.138807072824e-2 -5.005849333358e-3 -7.437963934310e-3 -8.588408948075e-3 -2.289043545472e-3 2.404921322814e-2 -3.938427140568e-3 -6.370242728582e-3 2.140059906536e-2 4.712077808122e-3 5.447719468532e-3 1.028390986566e-2 1.765874298137e-2 8.275498501256e-3 -2.048035911459e-3 -3.385748948117e-3 1.591239027587e-3 -1.058452462081e-2 -2.362869980516e-2 7.460474594159e-3 -1.255482881059e-2 6.014218336944e-3 7.231828005390e-3 -1.068319644317e-2 3.169077730125e-3 -1.749028288607e-2 1.483535430871e-2 3.309406279609e-3 7.069981339916e-3 1.131938474917e-2 -1.462396329098e-2 -9.495846578780e-3 2.850625697517e-3 5.145110436095e-3 1.189660842447e-2 -1.556386169022e-2 9.075441309871e-3 3.422255734870e-3 5.724417521240e-3 2.203261199199e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.747654181964e-3 1.656048252298e-1 2.473253518498e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.194945506753e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.520524379079e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.194945506753e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016376959408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952421343106e-1 5.087307662700e-1 4.652334735151e-1 7.517583844637e-1 4.554678241068e-1 5.004293379231e-1 1.878124858653e-1 4.879159171444e-1 4.897784475760e-2 3.175521620382e-2 6.398620430366e-3 3.111511541511e-2 4.553983900170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022253056609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028289142769e-1 5.036919177406e-1 4.686630589543e-1 7.632478159539e-1 4.577463114187e-1 4.728014683108e-1 1.831223993179e-1 5.077504584507e-1 4.627119584087e-2 2.654208296065e-2 5.679740293814e-3 3.507647385591e-2 4.883121923402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988818899319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905666989564e-1 5.852905701067e-1 3.937002649479e-1 5.790983870386e-1 4.015986688321e-1 5.352103988137e-1 3.056264699785e-1 5.090415704657e-1 4.946779876496e-2 6.440826362187e-2 6.220045989208e-2 5.657763756909e-2 5.603171033172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033284435127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.161073577921e-1 4.986140478643e-1 4.705310003930e-1 7.520457669048e-1 4.934508496428e-1 4.932203947311e-1 1.953576936382e-1 4.548292965321e-1 4.797634017987e-2 2.833543828297e-2 1.249509808919e-2 2.574127391774e-2 4.457987715893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013205477391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951328388131e-1 5.088510830680e-1 4.543501042468e-1 7.581369579880e-1 4.584186667380e-1 5.026606514953e-1 1.878669875755e-1 4.872001219075e-1 4.765322952814e-2 3.072558719017e-2 6.342081410537e-3 2.935672309559e-2 4.651044433403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996436410551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997733118611e-1 5.815797749054e-1 4.018225196413e-1 5.936214467214e-1 3.966056151363e-1 4.889321880996e-1 2.927834674461e-1 5.562940557156e-1 5.655260279372e-2 5.623364684573e-2 6.003331190841e-2 6.250115600326e-2 4.970331347302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983759635100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973854921896e-1 5.840205868828e-1 3.976764967625e-1 5.828477527819e-1 3.880194905430e-1 5.001326285218e-1 2.873202368410e-1 5.640215944391e-1 5.329939977603e-2 4.984695514076e-2 6.479398716492e-2 6.431191982018e-2 5.008309423625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017045787857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908470079069e-1 5.102880376447e-1 4.583731222560e-1 7.589590472829e-1 4.602531124799e-1 4.962241991488e-1 1.918605758995e-1 4.863394341753e-1 4.763596788091e-2 3.151464542232e-2 7.169120985945e-3 3.069339265678e-2 4.688812411734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989121723431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799731638898e-1 5.178169018604e-1 4.561814862639e-1 7.514991639642e-1 4.333419235268e-1 4.963832794132e-1 1.807593361153e-1 5.107481724561e-1 4.712463674824e-2 3.071343959358e-2 3.747637675481e-3 3.415585318853e-2 4.667672873544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998816265993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760391106153e-1 5.202757598464e-1 4.431865423295e-1 7.524338931319e-1 4.532547925395e-1 5.039208429510e-1 1.799944370157e-1 5.018670842912e-1 4.664275706734e-2 3.506865117017e-2 3.405619165690e-3 3.425380747301e-2 4.847296839584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008766250785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952100891296e-1 5.098536525650e-1 4.290136236843e-1 7.459099064448e-1 4.731809596629e-1 5.155634575503e-1 1.899541761454e-1 4.842161733596e-1 4.645273746583e-2 3.481534732024e-2 6.794744353657e-3 2.873060461389e-2 4.907077848909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974982835550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917683728274e-1 5.840245639810e-1 4.064961926195e-1 5.710401300638e-1 3.831466125044e-1 5.395321758224e-1 2.990354707996e-1 5.214828797182e-1 4.950006277757e-2 5.728811097194e-2 6.787125731368e-2 5.293157170721e-2 5.086543444294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019926059120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973310875462e-1 5.066896986457e-1 4.609981059273e-1 7.693099788610e-1 4.522397905060e-1 5.002163817510e-1 1.794120963752e-1 4.918520726728e-1 4.837374511148e-2 3.208533526069e-2 4.079431501877e-3 3.041118494255e-2 4.692715001857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019550370666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997580213585e-1 5.056529124200e-1 4.665646057529e-1 7.586774579856e-1 4.604452562879e-1 4.746475020501e-1 1.839767809428e-1 5.078611144040e-1 4.531748401756e-2 2.704347885913e-2 5.214619628747e-3 3.567704766930e-2 4.871408928924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995924623192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926462232813e-1 5.828198718213e-1 3.945902127003e-1 5.929865496942e-1 4.077854230187e-1 5.336050290619e-1 3.040187177143e-1 4.986843581126e-1 5.051365016088e-2 6.322243894914e-2 5.981603711777e-2 5.824224627806e-2 5.699386528184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034066948089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.137065101450e-1 4.993662818088e-1 4.661666234545e-1 7.577559020577e-1 4.794528151841e-1 4.973232816099e-1 1.953300869470e-1 4.644468497086e-1 4.794318969926e-2 3.001254024494e-2 1.083720322109e-2 2.551359903537e-2 4.621206497232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012762731064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951528471476e-1 5.098279547496e-1 4.535238835685e-1 7.546114299402e-1 4.670264145434e-1 5.060080762300e-1 1.850307410274e-1 4.803957869923e-1 4.732413299534e-2 3.302839906256e-2 5.825753875200e-3 2.842849755682e-2 4.657881337456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992739044661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958752736397e-1 5.834296045893e-1 3.879511135149e-1 6.012969546169e-1 3.973428919192e-1 4.974748929728e-1 2.916739271209e-1 5.527880838763e-1 5.850979864943e-2 5.938057062934e-2 5.607532269726e-2 6.052093916406e-2 5.041967127090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978286910947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957746271825e-1 5.847089568199e-1 4.093281078328e-1 5.623992698032e-1 3.929348188279e-1 4.988836204249e-1 2.965823846817e-1 5.580734590754e-1 5.094510860191e-2 4.616444776702e-2 6.949039975502e-2 6.454274788064e-2 4.845896229386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012758918927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906537035932e-1 5.110234143224e-1 4.622009127164e-1 7.481350438717e-1 4.668309123864e-1 4.966843425596e-1 1.973799777433e-1 4.782397484538e-1 4.766816956794e-2 3.063251615538e-2 8.405426071574e-3 2.916349789892e-2 4.574125358642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998225667101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787443223070e-1 5.185537755774e-1 4.482375570312e-1 7.606616553438e-1 4.451778405161e-1 5.058929080054e-1 1.744409243541e-1 5.024012889228e-1 4.799797145720e-2 3.242012463299e-2 2.041067581758e-3 3.476451259251e-2 4.689171877875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999761118050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826646348381e-1 5.162955245993e-1 4.451030323676e-1 7.547882501724e-1 4.508258079624e-1 4.990263055989e-1 1.798252804561e-1 5.056338133647e-1 4.555284164751e-2 3.329672331451e-2 3.266645334798e-3 3.474965927425e-2 4.873259911884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994358311069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784989148837e-1 5.194927181717e-1 4.388965608063e-1 7.479880770562e-1 4.484817442832e-1 5.046706426361e-1 1.811115952729e-1 5.077597486344e-1 4.550435177439e-2 3.312775600766e-2 3.085037412728e-3 3.559473735156e-2 5.014642677864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016325604917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947168950109e-1 5.098823739186e-1 4.527434932948e-1 7.550267016525e-1 4.889362771528e-1 5.021165274000e-1 1.880794044618e-1 4.648579829762e-1 4.664191428672e-2 3.211550121876e-2 8.210154333160e-3 2.663830600848e-2 4.636007320206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010994153768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974518622002e-1 5.082244305731e-1 4.515623517705e-1 7.391491197940e-1 4.721821305000e-1 5.016000039167e-1 1.944662046180e-1 4.837467293538e-1 4.663929031889e-2 3.414387444821e-2 7.362883814112e-3 2.728277128843e-2 4.718250117225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024070774506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983075696804e-1 5.057311409864e-1 4.657396243527e-1 7.738862062825e-1 4.547511288137e-1 4.779161721395e-1 1.785376260830e-1 5.070314700818e-1 4.661401480900e-2 2.650668517502e-2 4.990130419402e-3 3.495955496257e-2 4.909945072041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985537113022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932331749425e-1 5.878320521350e-1 3.850379022510e-1 5.607351084200e-1 4.247801789542e-1 5.444723564438e-1 2.996630892485e-1 5.076536800982e-1 4.700827793602e-2 6.409885592431e-2 6.845423620922e-2 4.981083492486e-2 5.275736553427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974578099510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879001162269e-1 5.895571427672e-1 4.002729944141e-1 5.945355185643e-1 3.651974512335e-1 5.423924891166e-1 2.849722640536e-1 5.297424246966e-1 5.253256601248e-2 5.407748687304e-2 5.416869312352e-2 6.618805288559e-2 5.304089954204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983117464610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989626385137e-1 5.802085573913e-1 4.051325928983e-1 5.836073769415e-1 3.992295627721e-1 5.335694465851e-1 2.966566187277e-1 5.079140986260e-1 5.006131015601e-2 5.713613141381e-2 6.460474603265e-2 5.450725573425e-2 5.152712881774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991289167739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948568574116e-1 5.813662417792e-1 3.971607273543e-1 5.882584537530e-1 4.063736867558e-1 5.327462268060e-1 3.009685667454e-1 5.049481258603e-1 5.029490562662e-2 6.446747688614e-2 6.052653433376e-2 5.448852777705e-2 5.483283664961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033025461316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162108347884e-1 4.969354058403e-1 4.639081440957e-1 7.803625238454e-1 4.635788537469e-1 4.766891145514e-1 1.736438918462e-1 5.016947574963e-1 4.703838858314e-2 2.679110482632e-2 5.885259904523e-3 3.195063505835e-2 4.833654673327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000093329349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767299349738e-1 5.173078529284e-1 4.475284974155e-1 7.545491732466e-1 4.462057177718e-1 4.973579697340e-1 1.825476491139e-1 5.089448730974e-1 4.635606415735e-2 3.397502535792e-2 2.546079323549e-3 3.781258610654e-2 4.823190612241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994553825721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795955725072e-1 5.172762483362e-1 4.572352002371e-1 7.474658882468e-1 4.372041174836e-1 4.942857371738e-1 1.849245333230e-1 5.104257268118e-1 4.693992178737e-2 3.215732650951e-2 4.242958590617e-3 3.590625943637e-2 4.689433527766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012041172551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935862505452e-1 5.096459640109e-1 4.408320052756e-1 7.566017761880e-1 4.707260246784e-1 5.152475837751e-1 1.843361795906e-1 4.776919719660e-1 4.957437743173e-2 3.495511783293e-2 5.333558142622e-3 2.770273156958e-2 4.580763154457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009942558908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975283258389e-1 5.080024983241e-1 4.426685655135e-1 7.597563739498e-1 4.624610393590e-1 5.146423780155e-1 1.796069700911e-1 4.829279629697e-1 4.986398812705e-2 3.361076668515e-2 4.701046511227e-3 2.866939204531e-2 4.550325147794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973412151233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909489345718e-1 5.862570728119e-1 4.029733996663e-1 5.760033919109e-1 3.826935348459e-1 5.375114058188e-1 2.954802084028e-1 5.241244762012e-1 5.072459135891e-2 5.655872739011e-2 6.405991563071e-2 5.515380253719e-2 5.092269008624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995526785290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815110825118e-1 5.156485837647e-1 4.622763063002e-1 7.504874853128e-1 4.470186521642e-1 4.918200252112e-1 1.877481315841e-1 4.940529643235e-1 4.805540800984e-2 3.409682232506e-2 5.015178022794e-3 3.255857301045e-2 4.523757274954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997166179170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838128069745e-1 5.147969105136e-1 4.504081601658e-1 7.593282344563e-1 4.549663173544e-1 4.924963032269e-1 1.806698935469e-1 4.980675542238e-1 4.630406349287e-2 3.162443605698e-2 4.470552493238e-3 3.349711644750e-2 4.672383021732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000223877689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802614711430e-1 5.176374370067e-1 4.491215756971e-1 7.597819719856e-1 4.588626387738e-1 4.978195446051e-1 1.762892108392e-1 4.957681466785e-1 4.628959832072e-2 3.417259497679e-2 2.800893389862e-3 3.361843639393e-2 4.780035787852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996352574872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833451494162e-1 5.164579687704e-1 4.559374738406e-1 7.635924973177e-1 4.443652265933e-1 4.956481804310e-1 1.722188852631e-1 5.009812301146e-1 4.756867380594e-2 3.493024867987e-2 1.974382555064e-3 3.277222177579e-2 4.656043630835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000479155003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826619313873e-1 5.148290768614e-1 4.527432274999e-1 7.650506443207e-1 4.471120766694e-1 4.922990909188e-1 1.766056826861e-1 5.043500968825e-1 4.592370216249e-2 3.422659431342e-2 3.359282819487e-3 3.357783154108e-2 4.773991694049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998359177666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875751011572e-1 5.136449128319e-1 4.522243372104e-1 7.657366103939e-1 4.539625778628e-1 5.028270343561e-1 1.677855207019e-1 4.911933497490e-1 4.843235527387e-2 3.508971377942e-2 2.773732699662e-3 3.212838478111e-2 4.498554686845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000931226766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876996271815e-1 5.131503478701e-1 4.489143292277e-1 7.712769248617e-1 4.559541755325e-1 5.039914424050e-1 1.677212090076e-1 4.894247931650e-1 4.841397785932e-2 3.546995068957e-2 2.029544210208e-3 3.169175176882e-2 4.519315298692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992078377840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806557194643e-1 5.166732253835e-1 4.527899882216e-1 7.470574482442e-1 4.469945567760e-1 5.011866906938e-1 1.884172441408e-1 4.934127199447e-1 4.876721525733e-2 3.541960340067e-2 3.755961024473e-3 3.146538641461e-2 4.548261887449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013177171902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931343579262e-1 5.094600342916e-1 4.815213056548e-1 7.413481712552e-1 4.409537184829e-1 4.632854376031e-1 1.997670872791e-1 5.217667422908e-1 4.544191555466e-2 2.474280120311e-2 8.228069126176e-3 3.557510122817e-2 4.795243000659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999773136759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785404030765e-1 5.178576546578e-1 4.463158737403e-1 7.599252579811e-1 4.470207378961e-1 5.020451901023e-1 1.765516063758e-1 5.051007924213e-1 4.720581239349e-2 3.344412019009e-2 2.505179473511e-3 3.576782650618e-2 4.749268194475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993249911059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808617085549e-1 5.183258714195e-1 4.486880673114e-1 7.459338738680e-1 4.489406593492e-1 4.986845681599e-1 1.839014948367e-1 5.038065476883e-1 4.696531174702e-2 3.286365158972e-2 4.357250340739e-3 3.269394486780e-2 4.722696132573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014798464712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990335512325e-1 5.055537534060e-1 4.944337006869e-1 7.364464882316e-1 4.482607229327e-1 4.519877942322e-1 2.034261097992e-1 5.142845153768e-1 4.494838321320e-2 2.457012606971e-2 9.805271421343e-3 3.486447250783e-2 4.718357560207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995026237036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765456611784e-1 5.187271667727e-1 4.486406577078e-1 7.425971409508e-1 4.420639610400e-1 5.056356909689e-1 1.915899750630e-1 5.022018631612e-1 4.850057777351e-2 3.548825190085e-2 4.499003609110e-3 3.266232422098e-2 4.587396268843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991584289896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759583297028e-1 5.215195526682e-1 4.402885536504e-1 7.494389548825e-1 4.416206888699e-1 5.066986409266e-1 1.784063505228e-1 5.124534836086e-1 4.774945663265e-2 3.284515525102e-2 2.605379910367e-3 3.388878565396e-2 4.811095761640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998196889169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748471289098e-1 5.205774092976e-1 4.492871680653e-1 7.508952606886e-1 4.372308107516e-1 5.016867799567e-1 1.795761643884e-1 5.148221290844e-1 4.732456114700e-2 3.254728872187e-2 2.537999466612e-3 3.870816223055e-2 4.815602646006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024818459598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.066677379622e-1 5.001262344174e-1 4.818028870881e-1 7.690200135265e-1 4.527314955128e-1 4.625220350869e-1 1.825787889974e-1 5.073225781834e-1 4.562637068435e-2 2.590956462322e-2 7.655388847294e-3 3.534296338073e-2 4.751240128805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996584389495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795883623207e-1 5.178451022428e-1 4.493353695330e-1 7.584557597827e-1 4.466769080670e-1 4.997717839094e-1 1.789437334435e-1 5.028813037795e-1 4.678387535134e-2 3.393161779777e-2 2.620200111518e-3 3.236094157544e-2 4.738943158034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995576484838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829864043737e-1 5.163464815814e-1 4.479643392734e-1 7.585979480324e-1 4.490473941445e-1 5.021698461441e-1 1.767186872307e-1 4.994598549336e-1 4.765079740627e-2 3.358489232880e-2 3.240917078218e-3 3.134185888824e-2 4.646706342236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003171537537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839937143513e-1 5.150866261193e-1 4.547871317631e-1 7.518685131944e-1 4.467386764183e-1 4.993035732401e-1 1.795056103105e-1 5.035477548003e-1 4.818680074699e-2 3.307140083057e-2 3.696353523026e-3 3.683053248962e-2 4.655484974969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021897695221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029933457258e-1 5.036025235705e-1 4.917626784846e-1 7.527316932447e-1 4.538331355264e-1 4.547625543259e-1 1.928100674023e-1 5.087971422849e-1 4.486398772833e-2 2.428438996761e-2 8.842671197437e-3 3.522514275027e-2 4.738836301235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995167396064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817761431923e-1 5.164359524672e-1 4.516692244830e-1 7.544376227588e-1 4.460495220721e-1 5.018253168257e-1 1.796715073622e-1 4.989056155443e-1 4.814291821246e-2 3.470478625767e-2 3.342651121823e-3 3.203758520226e-2 4.616855056444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995244301720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834357193848e-1 5.166593600614e-1 4.497763271210e-1 7.637355207567e-1 4.523615797239e-1 4.978350772379e-1 1.699119206081e-1 5.000980333520e-1 4.670578408838e-2 3.275642665295e-2 2.105124004350e-3 3.240654162872e-2 4.745688709971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993256394022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793904706392e-1 5.184910065131e-1 4.512846736053e-1 7.530149381743e-1 4.496371781210e-1 4.949348541165e-1 1.806944175058e-1 5.020198305306e-1 4.731800575222e-2 3.222159144657e-2 3.927399332793e-3 3.371832439428e-2 4.660370389027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995840930175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805242025054e-1 5.166001376884e-1 4.663144857515e-1 7.461169060275e-1 4.468305995169e-1 4.858507396196e-1 1.914309822803e-1 4.960035763381e-1 4.775156061223e-2 3.381297283007e-2 6.151152756421e-3 3.328055249502e-2 4.517306175318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011741176208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931938221608e-1 5.092471919746e-1 4.789254056835e-1 7.516335754007e-1 4.500609664211e-1 4.630360689369e-1 1.919891054674e-1 5.130123453162e-1 4.500864220802e-2 2.570738906461e-2 7.875278043309e-3 3.413862345425e-2 4.791276207623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996122098171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810035138589e-1 5.171657675157e-1 4.466656613916e-1 7.506317038116e-1 4.536656892724e-1 5.046743443730e-1 1.811689332125e-1 4.963009708794e-1 4.769263810890e-2 3.435943805263e-2 3.788666980055e-3 3.306354531329e-2 4.594122540146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997252606932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817449585500e-1 5.169420383206e-1 4.475673581555e-1 7.686818302397e-1 4.511698723905e-1 5.029622173455e-1 1.695545252902e-1 4.966772953653e-1 4.835307025230e-2 3.363761787323e-2 2.009158796371e-3 3.171676564028e-2 4.623589871296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001605834368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772657125917e-1 5.191512150762e-1 4.557532466143e-1 7.558533636641e-1 4.503517998606e-1 4.904646889111e-1 1.832213621355e-1 5.024328733634e-1 4.600218707029e-2 3.531381932050e-2 3.939335413048e-3 3.402802543103e-2 4.782820491656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003660130690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847629508247e-1 5.145741944729e-1 4.528921361069e-1 7.580324010334e-1 4.548033664474e-1 4.923662590331e-1 1.784400095850e-1 5.010729931946e-1 4.620928645050e-2 3.294263240818e-2 3.765765993657e-3 3.628098001118e-2 4.751715512852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995045758523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777394311705e-1 5.186462142405e-1 4.448531777997e-1 7.507092661375e-1 4.397045032626e-1 5.074381597975e-1 1.815730953811e-1 5.069528260081e-1 4.823598872764e-2 3.416123410069e-2 2.978479291438e-3 3.539196319883e-2 4.666141940701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017287097680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972648795775e-1 5.075977544278e-1 4.397718019967e-1 7.613826935724e-1 4.721942525791e-1 5.123606023737e-1 1.848772309704e-1 4.796260234507e-1 4.826642167276e-2 3.428364570433e-2 5.470300991571e-3 2.696638300846e-2 4.722510735425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985479589661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894131410336e-1 5.871684190493e-1 3.868762304765e-1 5.845530800690e-1 3.896392108317e-1 5.496568286413e-1 2.946014883423e-1 5.201013271314e-1 5.186146942315e-2 5.997256122984e-2 6.099959183615e-2 5.687036274030e-2 5.376587885604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018425640490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938086214459e-1 5.088607956324e-1 4.870349909146e-1 7.448908680420e-1 4.501229507294e-1 4.595939095039e-1 1.983224845263e-1 5.113741784677e-1 4.514065262175e-2 2.443667570200e-2 8.692266208966e-3 3.856444734628e-2 4.758279934838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013289460322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906266768054e-1 5.129963561816e-1 4.696514028051e-1 7.656301941507e-1 4.342807282044e-1 4.761136628131e-1 1.721450379428e-1 5.264193589694e-1 4.695765695149e-2 2.609529650418e-2 4.026894552705e-3 3.872736934333e-2 4.961882509819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978161399957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938280139385e-1 5.864565404341e-1 3.795108645539e-1 5.795294838332e-1 3.956489973032e-1 5.498785444768e-1 2.922954385588e-1 5.210383670216e-1 5.020141849320e-2 6.084291717822e-2 6.399453262463e-2 5.167121000711e-2 5.326507153378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016084827977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959849628977e-1 5.074662923816e-1 4.452413696434e-1 7.566181353210e-1 4.794835672327e-1 5.066782333436e-1 1.911220377063e-1 4.730781166183e-1 4.670590057147e-2 3.391565802491e-2 6.987314197724e-3 2.595729541596e-2 4.684594462212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012075096284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928478005658e-1 5.090039882873e-1 4.623632563358e-1 7.601330629081e-1 4.592185344772e-1 4.960070306994e-1 1.874171709263e-1 4.838595536887e-1 4.830976493632e-2 3.083230194177e-2 7.662892251956e-3 2.878597552105e-2 4.563376374456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995173611701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783665090582e-1 5.189430772075e-1 4.408419373712e-1 7.522249529503e-1 4.536165841869e-1 5.029070915423e-1 1.776640346635e-1 5.054988219355e-1 4.593600654792e-2 3.307094102776e-2 2.922742933092e-3 3.408872289363e-2 4.909218938332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995832284045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797229718755e-1 5.175882348965e-1 4.410033854668e-1 7.539229810359e-1 4.600114570416e-1 5.023939308451e-1 1.791938456690e-1 4.986650754481e-1 4.555105256924e-2 3.328544878640e-2 3.871147375360e-3 3.239788536115e-2 4.822486767487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015008026048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997684809923e-1 5.074242780462e-1 4.616112324879e-1 7.514816638156e-1 4.605107543377e-1 5.085604832425e-1 1.843863844822e-1 4.786153658149e-1 4.971377457622e-2 3.522238104455e-2 5.529072673754e-3 2.729315593994e-2 4.489099859412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038618180935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.120025818201e-1 5.034649614136e-1 4.792152075319e-1 7.597332426792e-1 4.987815434264e-1 4.886383660721e-1 1.868247513179e-1 4.496051905356e-1 4.827330562862e-2 2.887747735782e-2 1.309031215753e-2 2.450556682994e-2 4.560567416409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974817190190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969926819104e-1 5.873325127825e-1 4.186373219457e-1 5.495194269188e-1 3.964145183798e-1 5.059479761557e-1 2.887813794493e-1 5.552676090593e-1 4.979403466521e-2 4.274618571340e-2 7.154866285753e-2 6.410117468592e-2 4.773370566679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996873211187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974984280445e-1 5.829669670178e-1 3.759088254651e-1 6.080682945458e-1 4.069336773341e-1 5.115031713485e-1 2.881739215264e-1 5.406164091281e-1 6.106488078294e-2 6.628445262239e-2 5.020676353512e-2 5.765700478886e-2 4.999041504761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023999756653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018559915139e-1 5.056355619734e-1 4.602910183291e-1 7.602191460257e-1 4.553357638091e-1 5.063193305689e-1 1.778964026250e-1 4.915270136728e-1 4.955366444735e-2 3.459134261183e-2 3.315513599066e-3 3.004059165144e-2 4.741841582537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990971472806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.007325696263e-1 5.799647261246e-1 4.078932909712e-1 5.955649950324e-1 3.773618005064e-1 5.327145573735e-1 2.962040960289e-1 5.217076897081e-1 5.275372852734e-2 5.474609731835e-2 5.744122927956e-2 6.012837251084e-2 5.375831979875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980288045317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903315599024e-1 5.872660880938e-1 3.830736095872e-1 5.544618413292e-1 4.239848115793e-1 5.426576108843e-1 3.063741493911e-1 5.071173115671e-1 4.657652302054e-2 6.491321300002e-2 6.879850519436e-2 5.093926159752e-2 5.379356017033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020116814286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006909293779e-1 5.051548981688e-1 4.623932754749e-1 7.685102826371e-1 4.531776978704e-1 4.797188709205e-1 1.781149053919e-1 5.097224087318e-1 4.638215764586e-2 2.703585639503e-2 4.952642759739e-3 3.520936545477e-2 4.905352345767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994691840980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793630671063e-1 5.170782337726e-1 4.572716464576e-1 7.528455346326e-1 4.419559472540e-1 4.943627847757e-1 1.810748785087e-1 5.059894711917e-1 4.751498395553e-2 3.058402736521e-2 3.723404202391e-3 3.645801254365e-2 4.646984921391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977781782446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.888697280792e-1 5.896125483691e-1 3.893949195083e-1 5.551654530609e-1 4.193076691532e-1 5.462901242722e-1 2.948178589922e-1 5.161324576566e-1 4.687869214585e-2 6.021267654153e-2 6.921049956937e-2 4.940763970774e-2 5.248151538998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999052867121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026068429036e-1 5.786326506550e-1 3.990026032455e-1 6.025739570407e-1 3.961267038793e-1 5.326263769020e-1 2.926401836668e-1 5.125176809077e-1 5.208271433362e-2 5.880686081455e-2 5.602958975719e-2 5.939419746997e-2 5.601250554565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018925171553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024033072578e-1 5.034454238501e-1 4.910807996071e-1 7.562627270278e-1 4.505481177098e-1 4.521295267325e-1 1.893914697579e-1 5.131935152111e-1 4.527730432185e-2 2.492236854632e-2 7.331716115628e-3 3.526415470755e-2 4.767474070800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995287681661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853998439845e-1 5.153817976466e-1 4.528802416812e-1 7.526073050730e-1 4.489656458917e-1 4.943672298934e-1 1.792843988817e-1 5.037020402560e-1 4.668398082879e-2 3.166535678097e-2 3.857576239402e-3 3.355602126053e-2 4.693624324352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973883552963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853363966338e-1 5.923378097722e-1 4.025640106683e-1 5.570877309035e-1 3.934034336213e-1 5.401942200876e-1 2.976222040974e-1 5.271025356305e-1 4.828999673780e-2 5.732143788369e-2 6.836441812297e-2 5.327471443958e-2 5.098464436423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027776696089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023115041086e-1 5.082090659833e-1 4.348287305866e-1 7.724574407196e-1 5.073625909427e-1 5.191398841096e-1 1.733665460077e-1 4.502600646914e-1 4.889146924404e-2 3.208663026797e-2 9.410708169634e-3 2.314629116431e-2 4.630577009342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995121640104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784270785354e-1 5.176796377389e-1 4.561963518678e-1 7.460185126789e-1 4.398360051294e-1 5.060957889591e-1 1.856639198922e-1 4.987035860246e-1 4.984793144131e-2 3.593878956158e-2 3.035473543023e-3 3.236427067144e-2 4.531429406062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990097653370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781825420022e-1 5.186572256600e-1 4.489671348670e-1 7.517764358373e-1 4.437740454824e-1 5.029813315350e-1 1.776956359794e-1 5.047256505687e-1 4.755829139338e-2 3.308664266610e-2 3.144066202417e-3 3.314129714026e-2 4.640735403544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035234296146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189055442799e-1 4.966108566745e-1 4.782913184278e-1 7.461734750501e-1 4.845771610954e-1 4.834426150083e-1 2.041394430384e-1 4.637359639252e-1 4.774295155456e-2 2.576662870538e-2 1.380281951145e-2 2.766601187670e-2 4.437950699835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984603191664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.823083561994e-1 5.887385307086e-1 3.881234268963e-1 5.867926817586e-1 3.935552831944e-1 5.380590603276e-1 3.024366785789e-1 5.156735090919e-1 5.076836572153e-2 6.287752838754e-2 5.798537104710e-2 5.951871049548e-2 5.776568925689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022018962028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045430479994e-1 5.034530073875e-1 4.718385890953e-1 7.624241271575e-1 4.584865060612e-1 4.702882343662e-1 1.832137545473e-1 5.057490244020e-1 4.587510520159e-2 2.680114299361e-2 5.632251724584e-3 3.505652062558e-2 4.865765046597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016951062771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990489033344e-1 5.052820003958e-1 4.679529070613e-1 7.521244144464e-1 4.487162893281e-1 4.914208655770e-1 1.950663087652e-1 4.952495810968e-1 4.784370244255e-2 3.039842563966e-2 6.699298196665e-3 3.142688681446e-2 4.572147967288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011360298431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929517182429e-1 5.089099016682e-1 4.616460096041e-1 7.519504422769e-1 4.483574976951e-1 4.924160197547e-1 1.969647211943e-1 4.947883665383e-1 4.787336992059e-2 3.027018835440e-2 7.825930033146e-3 3.135665975473e-2 4.604947339361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992848287395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991609783370e-1 5.792392072373e-1 4.067974566739e-1 5.810543635018e-1 4.001088706531e-1 4.719909430200e-1 3.024889961993e-1 5.645041978485e-1 5.296208050784e-2 4.826208661833e-2 6.810081751170e-2 6.679816295994e-2 5.138012632638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996003291128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058329852416e-1 5.762638436524e-1 3.970124699383e-1 6.042763641135e-1 4.088503055539e-1 4.720419973327e-1 2.946937005326e-1 5.523452674294e-1 5.619432307152e-2 5.465188098962e-2 5.988534220759e-2 6.285748627548e-2 5.109732478900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008772195629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935584370155e-1 5.088415664026e-1 4.590444021395e-1 7.523572397141e-1 4.463150158729e-1 4.965404507376e-1 1.947108665578e-1 4.934763188632e-1 4.837886763499e-2 3.227569290196e-2 6.380135267506e-3 3.110675992132e-2 4.578644259972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013974107281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883752001752e-1 5.134876517487e-1 4.676793488530e-1 7.547002591365e-1 4.443622247540e-1 4.787057212316e-1 1.845136100869e-1 5.199846790981e-1 4.598722560593e-2 2.601715170783e-2 5.437747890544e-3 3.574165723287e-2 4.898162976020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998591998756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767577100369e-1 5.198329770952e-1 4.326860511593e-1 7.554239118883e-1 4.495907008704e-1 5.107555382699e-1 1.802319618777e-1 5.057553621211e-1 4.715977724878e-2 3.394902493437e-2 2.991226226595e-3 3.499117527975e-2 4.846658174791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995341479292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766276184481e-1 5.200786738951e-1 4.483227089569e-1 7.531296101724e-1 4.443111080103e-1 4.983224795667e-1 1.804150837355e-1 5.071997085403e-1 4.656248526827e-2 3.365860615056e-2 3.529000164522e-3 3.474735175690e-2 4.843704462610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017222206842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972375440081e-1 5.068279134574e-1 4.656153440434e-1 7.627449484082e-1 4.469124360175e-1 4.796306587846e-1 1.820629861701e-1 5.146753299889e-1 4.600268555177e-2 2.671629560860e-2 5.202814543984e-3 3.487450435495e-2 4.871874590452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994594631772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771977385671e-1 5.198644683519e-1 4.466055623403e-1 7.529470243735e-1 4.437928711322e-1 5.070572489731e-1 1.776765433949e-1 5.045531827472e-1 4.824076989415e-2 3.406483368446e-2 2.443672784440e-3 3.331097108522e-2 4.683974444396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993341976207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766341397979e-1 5.194110357556e-1 4.463188517130e-1 7.517220124010e-1 4.387993386961e-1 5.030958704398e-1 1.799200439606e-1 5.125113951552e-1 4.749499442195e-2 3.326806369023e-2 2.812653314596e-3 3.385934531260e-2 4.749423154838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997800220540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791770557707e-1 5.174508219314e-1 4.488564675037e-1 7.616416438723e-1 4.450051573794e-1 5.011129760026e-1 1.750493814764e-1 5.051255662164e-1 4.691277843052e-2 3.307835996484e-2 2.370764491955e-3 3.465001796563e-2 4.736922953452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997387469332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813090024613e-1 5.171119815298e-1 4.451930360959e-1 7.620771215835e-1 4.434143052849e-1 5.062196135546e-1 1.709318660773e-1 5.076546951886e-1 4.685384375712e-2 3.273237749437e-2 1.685436601488e-3 3.431665901892e-2 4.788753068459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020485195458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996412939340e-1 5.054016674837e-1 4.673432844919e-1 7.611274728363e-1 4.597537318472e-1 5.007643051523e-1 1.818537803977e-1 4.806526847348e-1 4.956076428977e-2 3.484584561181e-2 5.688011491245e-3 2.844465751267e-2 4.540769567435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993596457286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775946330857e-1 5.181160197789e-1 4.358164634723e-1 7.522208965482e-1 4.562913433255e-1 5.120523960610e-1 1.815063758556e-1 4.955339331069e-1 4.704813124130e-2 3.588724858665e-2 3.316770688418e-3 3.103274051979e-2 4.717950501526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017656985368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004284166045e-1 5.051201708688e-1 4.544217745979e-1 7.498101193068e-1 4.839569663954e-1 5.060209649594e-1 1.919617667991e-1 4.649202819838e-1 4.747290781316e-2 3.309012871542e-2 7.499452350306e-3 2.728577979511e-2 4.566825517845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996800314693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015449075258e-1 5.798906757423e-1 3.885749924055e-1 6.102618097483e-1 3.959286783958e-1 5.091784076189e-1 2.915189314809e-1 5.387182096307e-1 6.073386130209e-2 6.522492136916e-2 5.175839919105e-2 5.324982447118e-2 5.021669581142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014694245521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953187184842e-1 5.097058571073e-1 4.633619640476e-1 7.492875318941e-1 4.653188944117e-1 5.006588489954e-1 1.881429468160e-1 4.809829554866e-1 4.782783078623e-2 3.371713926779e-2 6.879385814423e-3 2.711381410976e-2 4.637835830004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984626635616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933335431246e-1 5.840606086117e-1 4.087032458018e-1 5.759205714922e-1 3.978983907963e-1 5.039402289056e-1 2.926545808092e-1 5.481421384757e-1 5.425090982198e-2 5.318620325803e-2 6.318762720732e-2 6.239315209052e-2 4.695543522136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995945193514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052345511619e-1 5.780732705400e-1 4.133116341179e-1 5.919204962351e-1 3.963916432687e-1 5.028690678411e-1 2.918299105568e-1 5.379706846650e-1 5.598164316446e-2 5.736612660513e-2 6.021550074054e-2 5.701508790256e-2 4.776557671502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017961829247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013048543403e-1 5.038833664345e-1 4.613530835015e-1 7.496834325988e-1 4.868188352383e-1 4.985408631435e-1 1.944571065836e-1 4.616493372473e-1 4.699690117859e-2 3.190244264372e-2 8.672453481521e-3 2.746299962088e-2 4.523615323439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994242528593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832920795590e-1 5.163575679480e-1 4.515757986767e-1 7.576392288233e-1 4.449163117622e-1 4.998426857626e-1 1.743627687946e-1 5.057524994359e-1 4.710856897545e-2 3.119886606038e-2 2.811769588599e-3 3.229875505838e-2 4.708562814773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993407153751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795468050802e-1 5.177573109007e-1 4.382388510036e-1 7.524035883483e-1 4.515180727627e-1 5.063046074896e-1 1.810940584216e-1 5.029907064755e-1 4.603374316185e-2 3.291315361745e-2 3.334487180223e-3 3.276918507673e-2 4.850258423279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994668450351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815134401071e-1 5.176998659821e-1 4.422145228284e-1 7.525492925756e-1 4.549874526748e-1 5.030299872701e-1 1.778331728294e-1 5.011619494679e-1 4.575634819595e-2 3.320855197081e-2 3.353889424378e-3 3.264428266203e-2 4.871569436212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994609366695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796103186351e-1 5.178851640521e-1 4.493905327014e-1 7.554614275149e-1 4.444293843528e-1 5.056716616895e-1 1.767531973336e-1 5.011625769044e-1 4.813625777483e-2 3.368092441385e-2 2.692844226023e-3 3.322103772219e-2 4.651403937436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994329906205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836020058725e-1 5.160049530617e-1 4.504125228694e-1 7.605468941787e-1 4.456085273239e-1 4.973686363255e-1 1.727939709990e-1 5.067671406587e-1 4.653880935756e-2 3.199557980057e-2 2.383927468527e-3 3.265149656142e-2 4.765544172732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995459375814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818517415105e-1 5.169183324409e-1 4.455903564892e-1 7.604670039833e-1 4.490407619085e-1 5.060655733718e-1 1.720847891161e-1 5.025387749003e-1 4.749800179427e-2 3.229135857061e-2 1.830664283484e-3 3.212308649712e-2 4.715893094776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994732637141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808190269533e-1 5.168714983684e-1 4.489484486705e-1 7.576107144903e-1 4.469130641739e-1 5.025009800485e-1 1.765930041210e-1 5.011985052076e-1 4.772431349806e-2 3.292750017647e-2 2.425478193367e-3 3.359501621741e-2 4.660508702263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018775194417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990114892646e-1 5.073206599751e-1 4.794511443689e-1 7.579354907787e-1 4.507918798257e-1 4.659286183682e-1 1.831638773360e-1 5.133310021787e-1 4.538237047955e-2 2.533380803321e-2 5.582012951237e-3 3.655850846240e-2 4.898433239437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997240584893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782819049097e-1 5.185172633935e-1 4.450956753047e-1 7.543390544846e-1 4.478971176202e-1 5.064569803506e-1 1.789483126524e-1 5.030186859300e-1 4.818014813220e-2 3.354303964541e-2 2.703337504721e-3 3.371927701607e-2 4.653978794864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995358080370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815258901254e-1 5.167492410418e-1 4.497143771976e-1 7.587687316140e-1 4.429455326596e-1 5.026482893143e-1 1.753866299107e-1 5.037676696414e-1 4.804448427672e-2 3.374707194337e-2 2.424562353290e-3 3.307574444691e-2 4.655985584464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019667317950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989817888242e-1 5.070144365404e-1 4.512554752049e-1 7.596799492838e-1 4.817733555255e-1 5.016779560736e-1 1.834219806729e-1 4.743890465158e-1 4.736974195658e-2 3.360177552257e-2 5.825414281951e-3 2.774979628279e-2 4.692660126519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993426951299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983186260486e-1 5.834297426950e-1 3.913501719739e-1 5.879688635203e-1 4.083318796063e-1 5.381622770639e-1 2.910808606689e-1 5.116476745665e-1 4.934752476661e-2 6.268715762300e-2 5.984109685355e-2 5.632108345571e-2 5.493999245663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996480700961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760347941441e-1 5.194069127660e-1 4.498712808501e-1 7.568179007921e-1 4.432522918822e-1 4.988663160450e-1 1.806352484430e-1 5.054807911659e-1 4.752010476106e-2 3.377113652510e-2 2.601548605625e-3 3.515954927003e-2 4.706282571064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008142120549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883121989635e-1 5.141276728295e-1 4.696957952567e-1 7.563176212093e-1 4.419388357452e-1 4.717649759664e-1 1.821463759259e-1 5.222093542149e-1 4.590695552593e-2 2.548534248403e-2 5.582741731945e-3 3.542828797842e-2 4.922596271684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974953200952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936192747805e-1 5.878367843568e-1 3.946769762096e-1 5.804740277234e-1 3.851076047640e-1 5.467187054161e-1 2.816473353695e-1 5.265110952402e-1 5.049368110806e-2 5.659152024811e-2 6.220327296329e-2 5.751064462499e-2 5.156227814705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036571658569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160863768597e-1 4.975372874367e-1 4.750283952768e-1 7.708210750203e-1 4.716949096664e-1 4.697866106199e-1 1.810090281337e-1 4.946147434639e-1 4.625536530279e-2 2.681755043275e-2 9.131753660192e-3 2.940116375839e-2 4.838739893813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020876454887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960560754220e-1 5.086033909860e-1 4.481869861143e-1 7.689421965314e-1 4.687956098782e-1 4.999755107545e-1 1.751785834288e-1 4.896733247713e-1 4.722054775916e-2 3.613760324655e-2 5.006352679144e-3 2.918757603624e-2 4.791269727953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006449634976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826983738516e-1 5.140889250660e-1 4.444034724951e-1 7.744532128982e-1 4.543582811200e-1 4.995345530135e-1 1.719253215683e-1 4.990844107556e-1 4.666081045633e-2 3.434001947680e-2 1.659958524562e-3 3.557708282404e-2 4.766521292585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999903465427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793198717643e-1 5.167263237441e-1 4.478123345468e-1 7.527992042409e-1 4.545694547068e-1 4.981236978240e-1 1.829490931609e-1 4.996227454784e-1 4.664492822841e-2 3.511242057438e-2 2.991523475283e-3 3.573366721641e-2 4.749820046639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992619849295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778221651676e-1 5.196229471056e-1 4.463208665567e-1 7.513720341527e-1 4.437798833833e-1 5.082749972831e-1 1.791374046795e-1 5.005438741111e-1 4.916639544013e-2 3.375995952369e-2 2.512713840094e-3 3.417583237860e-2 4.613077567271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985408458439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902433903428e-1 5.862597947240e-1 3.845459557069e-1 5.916205851084e-1 3.931024945836e-1 5.467261602188e-1 2.896533802111e-1 5.204692542041e-1 5.038015271920e-2 6.205118130867e-2 5.921645293459e-2 5.599779808346e-2 5.514185829322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981092499835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956398720567e-1 5.851657972167e-1 3.952841560658e-1 5.798737642534e-1 3.928600630051e-1 5.434356677114e-1 2.893664974531e-1 5.197811864377e-1 5.042308659459e-2 5.801461760130e-2 6.405967461816e-2 5.575007002894e-2 5.143804679215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014470911987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933291910488e-1 5.108361533414e-1 4.770782796836e-1 7.597850938867e-1 4.470857544635e-1 4.651824333885e-1 1.828406711630e-1 5.174908026834e-1 4.588706198884e-2 2.508135383331e-2 5.942144168566e-3 3.525829568193e-2 4.867367665531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996466710802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805125719771e-1 5.172291272210e-1 4.481943498618e-1 7.555905404607e-1 4.478486997241e-1 5.027507546350e-1 1.779190324165e-1 5.026544264937e-1 4.778017461118e-2 3.307330906142e-2 2.532561601107e-3 3.374407428020e-2 4.663708845778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997231521417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789934583983e-1 5.186214623163e-1 4.414600194256e-1 7.564113539145e-1 4.437753386689e-1 5.080360968084e-1 1.764881909512e-1 5.095159273343e-1 4.716742130656e-2 3.293965728228e-2 2.058785379762e-3 3.340042916754e-2 4.836338046384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011288540927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916481014653e-1 5.109192794193e-1 4.431390640624e-1 7.527853473213e-1 4.735721136983e-1 5.110129006404e-1 1.851209702923e-1 4.819374251329e-1 4.772146716274e-2 3.318004584954e-2 5.642274398245e-3 2.777491010961e-2 4.683464137436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995145195360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800839270052e-1 5.178252530564e-1 4.504986349146e-1 7.546520019916e-1 4.411404841860e-1 5.060549374648e-1 1.768851139847e-1 5.037304967901e-1 4.835072167679e-2 3.342320022618e-2 2.724868147304e-3 3.331223690700e-2 4.646331900957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994225495841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836722607091e-1 5.166936831739e-1 4.427560003539e-1 7.501942491388e-1 4.567128284973e-1 5.009018834780e-1 1.801758148743e-1 4.999658538196e-1 4.542961861220e-2 3.286765707329e-2 3.924958228838e-3 3.241228600746e-2 4.851840187412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977020916615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939960346457e-1 5.862044545341e-1 4.317901059299e-1 5.477710087364e-1 3.885678989393e-1 4.958510710826e-1 2.977736507483e-1 5.576604225294e-1 5.002422003482e-2 4.358547615316e-2 7.265118456981e-2 6.464807860769e-2 4.649731010399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018124398931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932028973980e-1 5.117167954280e-1 4.665172628555e-1 7.554008691442e-1 4.697576191001e-1 4.958823387622e-1 1.846690068120e-1 4.794698952097e-1 4.741084278152e-2 3.222271295670e-2 7.289708728794e-3 2.779649722600e-2 4.678795252841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998499721138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775395038977e-1 5.194002803582e-1 4.459834729098e-1 7.590803463815e-1 4.448231074473e-1 5.051914311431e-1 1.754793438825e-1 5.067942876780e-1 4.770061600512e-2 3.428768131300e-2 2.048480682525e-3 3.261289125329e-2 4.755827818603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001882136107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819883141263e-1 5.152782837301e-1 4.532068463449e-1 7.616695857032e-1 4.431844210212e-1 4.999705141547e-1 1.794387399159e-1 5.027581631284e-1 4.772858654136e-2 3.424659162362e-2 3.109444016044e-3 3.306946627608e-2 4.623317952518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995346497520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792466103566e-1 5.174852442607e-1 4.421422321936e-1 7.534648645382e-1 4.534373698013e-1 5.063543370236e-1 1.805075730967e-1 4.972517602957e-1 4.736453512043e-2 3.527627947512e-2 3.299301940910e-3 3.263624840916e-2 4.688014100838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019891134498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968506254069e-1 5.067551975247e-1 4.639122726700e-1 7.701271753946e-1 4.509216672527e-1 5.023626828603e-1 1.776498697000e-1 4.880905193439e-1 4.954006406148e-2 3.333347561844e-2 5.569353860455e-3 2.898146936044e-2 4.579676144418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002147837242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833757419616e-1 5.158561986498e-1 4.535437142382e-1 7.633482597575e-1 4.409711923760e-1 5.059711640556e-1 1.714705784950e-1 5.017291230305e-1 4.945219181534e-2 3.664880657292e-2 1.688996980712e-3 3.264461097964e-2 4.544725832966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997412226608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771359786490e-1 5.189563448794e-1 4.488729160532e-1 7.572895520025e-1 4.484469486713e-1 4.989935652871e-1 1.767015926817e-1 5.058387311080e-1 4.666573863961e-2 3.508243750366e-2 2.755649421432e-3 3.293036133863e-2 4.774241037199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015955009784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915544142743e-1 5.111415702993e-1 4.467941660640e-1 7.576483134802e-1 4.791298344832e-1 5.079200584279e-1 1.829934127320e-1 4.771656766073e-1 4.775762670650e-2 3.386156062115e-2 5.852235574985e-3 2.707415323348e-2 4.706198727928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998862831213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813487246656e-1 5.170797203948e-1 4.447465801605e-1 7.625918002870e-1 4.490635725116e-1 5.023850805773e-1 1.739163244650e-1 5.040973308547e-1 4.668300407596e-2 3.347526241520e-2 1.887205984204e-3 3.345284089516e-2 4.813538392556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998141024993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832510209238e-1 5.153086530303e-1 4.437291423240e-1 7.642259400856e-1 4.520601984437e-1 5.026614341010e-1 1.724786779590e-1 5.021540797042e-1 4.671116891664e-2 3.303848946151e-2 2.194804982638e-3 3.294454472023e-2 4.738287034070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998041962121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812367314184e-1 5.166928200278e-1 4.474296732054e-1 7.555949074723e-1 4.430187828307e-1 5.028498468948e-1 1.793189227763e-1 5.082071676333e-1 4.744004940861e-2 3.170799273417e-2 2.868181863269e-3 3.449363090392e-2 4.718325495201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988088315909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938220411501e-1 5.853036418542e-1 3.977064601658e-1 5.944958826516e-1 3.826170761118e-1 5.403279112358e-1 2.881107880508e-1 5.230038577222e-1 5.153460055086e-2 5.880533457751e-2 5.783328905627e-2 6.047571347325e-2 5.405171930928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975206152226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947003122344e-1 5.861894868431e-1 3.783924016214e-1 5.799706308359e-1 4.020127590628e-1 5.517445619572e-1 2.837906999689e-1 5.216088203596e-1 4.834785299286e-2 6.110605515235e-2 6.396459742288e-2 5.063528661878e-2 5.274268715543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015061771361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922220322827e-1 5.100993006122e-1 4.621112267537e-1 7.687363259230e-1 4.492194375914e-1 4.800454634666e-1 1.758154640142e-1 5.160560765651e-1 4.643733108990e-2 2.645972551505e-2 4.147085927197e-3 3.430237842096e-2 4.940992319935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996037265902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759394327121e-1 5.192536030831e-1 4.513366604171e-1 7.516137538372e-1 4.425879999890e-1 4.993770731027e-1 1.810605042812e-1 5.081733371950e-1 4.739335649307e-2 3.489153671591e-2 2.862281321144e-3 3.459586882938e-2 4.695185792561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021910872442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998544580348e-1 5.062960827017e-1 4.615428422450e-1 7.660663387039e-1 4.568326744808e-1 4.802197243401e-1 1.763861594503e-1 5.110916972871e-1 4.625829040785e-2 2.676089664111e-2 3.789455537085e-3 3.688595020769e-2 4.992630240480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016140505525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969988036710e-1 5.083292240670e-1 4.425867954862e-1 7.669579278024e-1 4.685601725400e-1 5.107991750796e-1 1.750799808300e-1 4.846964399596e-1 4.884670285623e-2 3.348065418664e-2 3.475386335144e-3 2.935532154976e-2 4.697392116175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997962623849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788600689568e-1 5.176885406473e-1 4.497322679565e-1 7.614195056005e-1 4.398306316423e-1 5.051725175869e-1 1.763249166437e-1 5.048605897655e-1 4.849116464129e-2 3.433473139755e-2 2.168491152701e-3 3.291351499072e-2 4.616568286682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998000176322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787788308235e-1 5.179272640233e-1 4.404409421551e-1 7.627183517024e-1 4.478711790674e-1 5.056530735453e-1 1.724810668105e-1 5.081637973079e-1 4.684820772620e-2 3.464094466855e-2 1.696565529044e-3 3.268181534298e-2 4.809813762008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985273773378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861953661912e-1 5.867243795252e-1 4.021117432208e-1 5.876256772216e-1 3.838307343275e-1 5.351318877239e-1 2.979300723508e-1 5.208317508541e-1 5.175755562928e-2 5.954906726876e-2 5.924037529092e-2 6.022141879321e-2 5.412374498081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013999395649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968632329329e-1 5.076514290787e-1 4.509831971950e-1 7.548840753927e-1 4.667963522295e-1 5.029175952527e-1 1.839306517087e-1 4.872815654947e-1 4.749027842241e-2 3.301465542061e-2 5.172225223698e-3 2.947605908377e-2 4.753807821344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992550609727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770738510213e-1 5.196615545977e-1 4.418397317790e-1 7.537694586689e-1 4.443449254688e-1 5.086463751149e-1 1.782538604059e-1 5.056532363205e-1 4.803838479757e-2 3.326684215472e-2 2.553841941743e-3 3.266973993591e-2 4.677880751990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992966585238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767082722649e-1 5.186813325430e-1 4.510677733694e-1 7.531194638469e-1 4.361045784861e-1 5.011420889158e-1 1.807824747188e-1 5.121095125868e-1 4.780945817015e-2 3.231650956747e-2 2.809617395952e-3 3.350935112432e-2 4.680615224847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017162425923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973262575554e-1 5.076174214956e-1 4.464294402194e-1 7.518601317571e-1 4.807954131524e-1 5.070301199860e-1 1.893682167693e-1 4.753688368190e-1 4.715417571195e-2 3.370986933532e-2 7.126207054430e-3 2.650305487308e-2 4.687328119420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977320538199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886085069802e-1 5.869964528389e-1 3.828811231909e-1 5.682889826199e-1 4.099548026977e-1 5.481621964511e-1 2.980404141960e-1 5.147412623794e-1 4.834341416744e-2 6.157572658280e-2 6.663271934329e-2 5.136366598276e-2 5.173127076895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015244513836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932998579655e-1 5.101407141495e-1 4.640089447189e-1 7.605808943353e-1 4.456713369342e-1 4.812455095040e-1 1.789681266818e-1 5.191864904607e-1 4.658239294566e-2 2.633940714025e-2 4.762946553539e-3 3.559426485681e-2 4.886362758974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997256553239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797490002311e-1 5.182605821113e-1 4.430533747512e-1 7.563170884492e-1 4.422367936887e-1 5.068136290932e-1 1.790592864163e-1 5.053571155578e-1 4.818380645463e-2 3.324598654411e-2 2.840282110212e-3 3.499859333276e-2 4.714101449848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994245891054e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791272208044e-1 5.183399805722e-1 4.453647496463e-1 7.600762645312e-1 4.486368843475e-1 5.059232083394e-1 1.726616533817e-1 5.028623807333e-1 4.742512003248e-2 3.228277509284e-2 1.980825354589e-3 3.245878085090e-2 4.710604736747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999775025042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822502374477e-1 5.163649154251e-1 4.513706084194e-1 7.565714751977e-1 4.482404183779e-1 4.980166898191e-1 1.798051343724e-1 5.037544422725e-1 4.659469408980e-2 3.233491936691e-2 3.320648819905e-3 3.346589649371e-2 4.768494493948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999252383973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829284026596e-1 5.155369727399e-1 4.548401786385e-1 7.542712024955e-1 4.439284952076e-1 4.945467133889e-1 1.807888396743e-1 5.070118403839e-1 4.717806362299e-2 3.213815883718e-2 3.935390910210e-3 3.510106216859e-2 4.704706324614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017971944963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988990621537e-1 5.061215323538e-1 4.885793286894e-1 7.451690346872e-1 4.498834522585e-1 4.558310249418e-1 1.954079095319e-1 5.167186910902e-1 4.486227587412e-2 2.441459809686e-2 8.143707069432e-3 3.613984361992e-2 4.780148459569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992251629549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802533582203e-1 5.179515228746e-1 4.409252620189e-1 7.506166101676e-1 4.487702873703e-1 5.032327711739e-1 1.790308408487e-1 5.066150869650e-1 4.594492617994e-2 3.264173533710e-2 2.828684117923e-3 3.437449628822e-2 4.906604798677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995606880031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813873028887e-1 5.172524889281e-1 4.500252227142e-1 7.609785053341e-1 4.441377047113e-1 5.024524785748e-1 1.720799425783e-1 5.056567279168e-1 4.761921366566e-2 3.190687224999e-2 2.201074419587e-3 3.296396776809e-2 4.694537828142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997631361330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833085333011e-1 5.151389564061e-1 4.546739321439e-1 7.563270058139e-1 4.484531480922e-1 4.965985499359e-1 1.795298195116e-1 5.003710207840e-1 4.745008237521e-2 3.147008606175e-2 3.851836523992e-3 3.429202738870e-2 4.616636299131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997185172659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831992633311e-1 5.158514657110e-1 4.481255419216e-1 7.558575660686e-1 4.474458735982e-1 5.000708635752e-1 1.790659418943e-1 5.055298230924e-1 4.684860733307e-2 3.101373140473e-2 3.767011124022e-3 3.322333268740e-2 4.718615091718e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998280231592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215263656911e0 4.003934489889e-1 1.176905319201e0 1.139801552738e0 1.872615472279e0 1.400918587927e-1 7.555444559165e-2 -7.001496289061e-2 5.258336000180e-3 1.666845853759e-2 1.254710367787e-2 9.568339347207e-3 3.627202417793e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993094720556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215823632779e0 3.996901066766e-1 1.694307056262e0 1.130663681276e0 1.354479197376e0 -1.431060814831e-2 7.468082876603e-2 9.019993570694e-2 4.067269252856e-3 1.120510332221e-2 1.264772250922e-2 1.475135198113e-2 4.889442796438e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981405542293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198029958885e0 4.103394504512e-1 1.696751418859e0 1.127517399896e0 1.340134937088e0 -1.177186286278e-2 7.616876619015e-2 9.651799880852e-2 3.884955524015e-3 1.141662251787e-2 1.281905755146e-2 1.503516987560e-2 4.561669509855e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990970161442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204505139203e0 4.062699521322e-1 1.161650804515e0 1.142263062148e0 1.872556022392e0 1.461753579218e-1 7.720539958877e-2 -6.766864719477e-2 5.084256877138e-3 1.728044006116e-2 1.246071857140e-2 9.790222430290e-3 3.397432796525e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994822759001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225305753499e0 3.950520043008e-1 1.695050338227e0 1.136895419994e0 1.345971013506e0 -1.454156431840e-2 7.539153463638e-2 8.860654293912e-2 4.005074417996e-3 1.109631403976e-2 1.252682672625e-2 1.470180155274e-2 4.761699481843e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987726573134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206484982919e0 4.048755680568e-1 1.690402488093e0 1.129375093628e0 1.347792381721e0 -1.079471568203e-2 7.625101123975e-2 9.533412902558e-2 4.200141532437e-3 1.125805270635e-2 1.289237649038e-2 1.481204155275e-2 4.843021851645e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997131360485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230596035474e0 3.926395322529e-1 1.171519940457e0 1.144152050397e0 1.867091783195e0 1.386770482932e-1 7.331303705787e-2 -6.767119559628e-2 5.079409613853e-3 1.614430578753e-2 1.270631556957e-2 9.030930993289e-3 3.852166989790e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991610366786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215348109222e0 4.023023933152e-1 1.662225647889e0 1.124997938257e0 1.388717798886e0 -5.432598558202e-3 7.657271383337e-2 7.901275581778e-2 3.769259078972e-3 1.143451981454e-2 1.248755940227e-2 1.540322767032e-2 4.771042157115e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950328209703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158170156001e0 4.320953082382e-1 1.120052587442e0 1.113532709945e0 1.840484371074e0 1.911220678383e-1 8.785378364413e-2 -4.472235156339e-2 5.357147987769e-3 1.742620031493e-2 1.517894299873e-2 9.552437223665e-3 4.224848558280e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984031321395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203629172789e0 4.081248057373e-1 1.667614707467e0 1.128918538088e0 1.363020412718e0 -4.368481970788e-3 7.922760192616e-2 8.934376272651e-2 4.050320522880e-3 1.141057123283e-2 1.252532262390e-2 1.552859520621e-2 5.005992328516e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982519835364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207047373697e0 4.062704941417e-1 1.677745045221e0 1.120186835695e0 1.370357183204e0 -7.693285160375e-3 7.656411174896e-2 8.466854738059e-2 3.829805267674e-3 1.139516227354e-2 1.252660260793e-2 1.507867084428e-2 4.543288443929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981608258219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200656056435e0 4.088739350296e-1 1.707697625093e0 1.115402570991e0 1.332794496632e0 -1.249942412951e-2 7.823451391659e-2 1.019607235097e-1 4.145832598283e-3 1.123327294395e-2 1.313847257883e-2 1.506118035229e-2 4.909002268606e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969982007086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187218532676e0 4.174106763559e-1 1.674607488128e0 1.118315547778e0 1.344988899820e0 -3.355439906043e-3 7.962831315913e-2 1.025579217005e-1 4.064270398090e-3 1.160412290086e-2 1.308525172362e-2 1.518608017563e-2 4.670342177073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964523984970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174391938418e0 4.236951936863e-1 1.676398624414e0 1.113648653760e0 1.335947166604e0 1.982449122134e-4 8.110832917482e-2 1.098666422580e-1 4.058448117343e-3 1.154400220998e-2 1.372122573429e-2 1.519269357925e-2 4.752822102343e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002609308296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234777884778e0 3.900674725453e-1 1.691798931904e0 1.149684189639e0 1.357280969386e0 -1.693023603065e-2 7.062209582273e-2 7.903992112856e-2 3.911354950953e-3 1.098989039098e-2 1.214737720054e-2 1.440839119158e-2 4.811065389327e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979196309787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201058019326e0 4.084690669070e-1 1.154801453102e0 1.127092223094e0 1.853223431602e0 1.600410067001e-1 8.026256635179e-2 -5.487568830285e-2 5.314148360947e-3 1.685989156750e-2 1.361153688903e-2 9.206604116292e-3 4.132050073774e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985328714439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210556246351e0 4.033456234857e-1 1.171089391055e0 1.130571374607e0 1.854360691756e0 1.524329088557e-1 7.576511893140e-2 -6.097465988993e-2 5.268645615100e-3 1.644144457658e-2 1.326715948172e-2 9.214956793960e-3 3.989812819315e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965107214358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175287946820e0 4.227677008340e-1 1.668840371753e0 1.127070676602e0 1.329320409115e0 2.523905648429e-3 8.027836000612e-2 1.096167408421e-1 4.242603247855e-3 1.158846438088e-2 1.362261739637e-2 1.511299756602e-2 4.834420147582e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.188316280989e-2" y3="-1.011910271195e-2" z3="2.346195164882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189947624060e0" y3="6.970659949285e-1" z3="-1.123550407601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154237427857e0" y3="2.143564629074e0" z3="-3.671212437230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.335614043456e-2" y3="2.893098453538e0" z3="3.493527628256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517335349185e0" y3="-1.152729968043e-3" z3="5.536655300940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270827974262e0" y3="6.824125946782e-1" z3="-2.404561591055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277790186893e0" y3="2.197072887438e0" z3="-1.770973827908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517927720825e0" y3="2.872819277901e0" z3="1.304818743385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952466208480e0" y3="1.990542017354e-2" z3="2.439506000439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711138851822e0" y3="7.239649029892e-1" z3="-3.244984493915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689130777277e0" y3="2.147739484335e0" z3="-3.929099181884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911081049342e0" y3="2.894385088843e0" z3="-2.387902119749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378932301277e0" y3="-1.369381044927e-2" z3="-4.508243251145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183051644335e0" y3="6.914709729985e-1" z3="-1.271947089751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217622492319e0" y3="2.143765597200e0" z3="-3.591246734581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404324784638e0" y3="2.875309424614e0" z3="4.516350357680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881589605249e0" y3="-1.642757863132e-2" z3="1.216393102992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650745343202e0" y3="6.861627710066e-1" z3="-2.161434569250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661896549116e0" y3="2.188029006264e0" z3="-7.190074141217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865257611722e0" y3="2.854271053625e0" z3="3.863625851525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230290035111e1" y3="-9.829247719843e-3" z3="2.326658047863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106620926933e1" y3="7.017354632102e-1" z3="2.376029134293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581199424e1" y3="2.140203424662e0" z3="3.678360224934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227623089395e1" y3="2.863604922662e0" z3="3.899702114323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471700497652e1" y3="1.659170684969e-2" z3="-4.558664392776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351549414563e1" y3="6.946737893061e-1" z3="1.087988706542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346877558568e1" y3="2.150228065391e0" z3="-6.327171228362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473980020093e1" y3="2.905144097077e0" z3="-1.542261547482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724056429053e1" y3="-2.734368442746e-2" z3="-3.675661972665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593335162540e1" y3="7.394584024746e-1" z3="-4.151717638395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599079910675e1" y3="2.170871734661e0" z3="-1.655280683935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719008110673e1" y3="2.839511039897e0" z3="-9.691060673612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969353667214e1" y3="2.759698973856e-2" z3="-1.528734300349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846541845771e1" y3="7.407460863386e-1" z3="-1.725520971622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842274066128e1" y3="2.117906731624e0" z3="-1.789380264621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965827630956e1" y3="2.881361638121e0" z3="-3.084844543052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.444091732103e-2" y3="4.242965401209e0" z3="3.243528040004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235896771540e0" y3="4.954334252116e0" z3="3.542433013683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230440969862e0" y3="6.380654832496e0" z3="5.254990013232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.921501120673e-4" y3="7.091273101400e0" z3="5.739484068924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496785860805e0" y3="4.273816756021e0" z3="3.605385352999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256115487766e0" y3="4.975374826731e0" z3="4.654630168818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245170180718e0" y3="6.374020644071e0" z3="5.503118606815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477761394090e0" y3="7.110726699943e0" z3="4.230688996434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936021677684e0" y3="4.286236109528e0" z3="1.791712209516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722025262391e0" y3="4.977507434658e0" z3="3.751085442364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731143835276e0" y3="6.400771852766e0" z3="3.478583476962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927607707393e0" y3="7.069388155734e0" z3="9.581396712678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388775236371e0" y3="4.239832744774e0" z3="2.617654708681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151795088184e0" y3="4.960823651312e0" z3="2.411299562043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165774220291e0" y3="6.382076075161e0" z3="1.822253353663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390939700847e0" y3="7.051174776182e0" z3="9.491910218871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845456111369e0" y3="4.256203726130e0" z3="5.532451509982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613571107713e0" y3="4.956052948503e0" z3="4.486860571908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609441388386e0" y3="6.361946601719e0" z3="3.277140630388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849871243887e0" y3="7.052671801554e0" z3="2.917512309188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229664062330e1" y3="4.257612263858e0" z3="5.290276106949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107381327301e1" y3="4.971462963511e0" z3="6.277793631048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105720736352e1" y3="6.392651342827e0" z3="5.058598000177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230469438954e1" y3="7.118976966798e0" z3="4.210852982086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475310804217e1" y3="4.307548103867e0" z3="2.344650877212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354429656736e1" y3="4.985761815720e0" z3="4.568586922549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354287020020e1" y3="6.398998346777e0" z3="4.983171308519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477260588684e1" y3="7.100823266039e0" z3="3.829211831762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721851949327e1" y3="4.271391544296e0" z3="4.480712732400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598393997574e1" y3="4.989709479054e0" z3="1.844054812150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706231938e1" y3="6.389446909757e0" z3="2.547054519441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718847185351e1" y3="7.130979830457e0" z3="-4.252027100547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967731204484e1" y3="4.272320077799e0" z3="1.285594907258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843567141849e1" y3="4.938292385187e0" z3="1.389827295162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848582686225e1" y3="6.385709152740e0" z3="-5.835181178800e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968886432349e1" y3="7.106869153102e0" z3="3.734672607095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.560240959274e-2" y3="8.490341112456e0" z3="4.162267697438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224490193141e0" y3="9.222596013923e0" z3="3.835782578549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226172889950e0" y3="1.065664465453e1" z3="2.593952575033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.023292550005e-2" y3="1.137766971386e1" z3="5.068337573750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455509032278e0" y3="8.475787269147e0" z3="2.232656592016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201229961069e0" y3="9.165722450504e0" z3="2.487535565639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217972451734e0" y3="1.063695948028e1" z3="-2.117875253915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489064410609e0" y3="1.135879211353e1" z3="-2.790362507051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897537544612e0" y3="8.455513360960e0" z3="-3.600544596438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630203198930e0" y3="9.201686453159e0" z3="-2.452554562331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685538259334e0" y3="1.065420498430e1" z3="-4.204224855703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912842193104e0" y3="1.133875674579e1" z3="9.293739926820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415579407122e0" y3="8.471450064992e0" z3="-2.429725294953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155877122014e0" y3="9.231287397270e0" z3="-4.162082870982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150253198819e0" y3="1.064825068715e1" z3="-3.112714235636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359657502308e0" y3="1.131705819807e1" z3="1.457043842312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837055886012e0" y3="8.450167229397e0" z3="-1.408722455980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620140086382e0" y3="9.221222313284e0" z3="3.708277588633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611450009446e0" y3="1.059354605662e1" z3="1.067492935204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857336718462e0" y3="1.131142132188e1" z3="1.373628137875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232337924524e1" y3="8.454055758612e0" z3="6.465365433786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111200770040e1" y3="9.189947876427e0" z3="-2.850546854986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108296827794e1" y3="1.064214242800e1" z3="-4.257034740352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228677468358e1" y3="1.134568469512e1" z3="2.663604439030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479607275849e1" y3="8.500345293206e0" z3="1.319583798977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355986034093e1" y3="9.126483482692e0" z3="-2.323556613981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354215669185e1" y3="1.068680903254e1" z3="-2.999731408972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477860865133e1" y3="1.138168656831e1" z3="-2.246495287817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721630032547e1" y3="8.561820490950e0" z3="2.103410526390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598740436206e1" y3="9.240951358955e0" z3="1.080553624369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599316569886e1" y3="1.066858833705e1" z3="1.984463142650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722948798821e1" y3="1.134285060375e1" z3="1.204920123058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966414831715e1" y3="8.513617552497e0" z3="3.901299368753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842890298540e1" y3="9.233534752666e0" z3="3.126576543828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843209715435e1" y3="1.065850729780e1" z3="2.957558638779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967499976243e1" y3="1.136722281778e1" z3="2.912366201279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.041202501806e-3" y3="1.275852770361e1" z3="-3.455310261150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202557389854e0" y3="1.350206512924e1" z3="1.318326560275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225426320339e0" y3="1.491090047920e1" z3="6.290653056915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.909230886178e-2" y3="1.564816419494e1" z3="-3.149413101204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492879865884e0" y3="1.275477265002e1" z3="3.807588333047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256433260484e0" y3="1.345342616561e1" z3="-3.034655665878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277707492628e0" y3="1.493244354625e1" z3="-3.532428443798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488292780219e0" y3="1.563092442962e1" z3="9.197135177151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911233506589e0" y3="1.275024786311e1" z3="2.715514286024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688856622750e0" y3="1.346655219008e1" z3="2.007153100162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680848991989e0" y3="1.490436984107e1" z3="2.461104999138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912085560466e0" y3="1.560191097226e1" z3="3.539502963612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371425256932e0" y3="1.273704796418e1" z3="3.148289579133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146779458672e0" y3="1.345378550536e1" z3="3.592843950907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150713215108e0" y3="1.487285573977e1" z3="3.641468953127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378772862240e0" y3="1.554763127407e1" z3="2.528330886170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847848561189e0" y3="1.272187053538e1" z3="2.273261166347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600149740529e0" y3="1.344030686274e1" z3="2.871449183064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583030197600e0" y3="1.484454988455e1" z3="2.153040912377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806908145075e0" y3="1.557344765382e1" z3="-1.459268485251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229676414591e1" y3="1.273800084379e1" z3="2.452110665823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106710295301e1" y3="1.341268872384e1" z3="2.266718190348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109351720985e1" y3="1.483197008345e1" z3="-8.917657152277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233447959027e1" y3="1.556724999104e1" z3="6.289927586511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473306865523e1" y3="1.277931359314e1" z3="1.568961907615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353040399528e1" y3="1.346756659590e1" z3="2.608940380764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352453314485e1" y3="1.490406531735e1" z3="2.370342901783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477253012572e1" y3="1.563614743389e1" z3="3.075362636470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725930761354e1" y3="1.278595762968e1" z3="-7.537227504444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596844358779e1" y3="1.353347417527e1" z3="-2.516275004889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599788861158e1" y3="1.494793183893e1" z3="3.255048813274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722063370238e1" y3="1.562884797477e1" z3="3.960877542701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968634232489e1" y3="1.279174593761e1" z3="2.626929224355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848124042723e1" y3="1.351285580943e1" z3="2.424624006262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846472180608e1" y3="1.490929460699e1" z3="3.307659300963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969356978215e1" y3="1.561977900788e1" z3="2.806629717038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499079725714e-4" y3="1.710968058423e1" z3="-8.406642627043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231071154681e0" y3="1.777763782817e1" z3="3.168893973924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217301007255e0" y3="1.918959472118e1" z3="3.261867654993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.059147282107e-2" y3="1.988237240888e1" z3="2.374011127654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473758387186e0" y3="1.703246850419e1" z3="2.541629499001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268001441872e0" y3="1.777812893994e1" z3="1.861433605099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264167935366e0" y3="1.916181942649e1" z3="2.714844070513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506201080711e0" y3="1.987337423657e1" z3="2.666984127963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902439666202e0" y3="1.700548716454e1" z3="3.346149999999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704841215356e0" y3="1.773463075970e1" z3="3.770549835628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719548236491e0" y3="1.916324540261e1" z3="3.165333245227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946953274334e0" y3="1.988105853699e1" z3="2.016682077858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398086929158e0" y3="1.697699937559e1" z3="-7.721041356211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120030621973e0" y3="1.772977668325e1" z3="-1.416502160145e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162824065223e0" y3="1.917751625813e1" z3="1.662621294796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382915684790e0" y3="1.985320168873e1" z3="9.570525073499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847518791594e0" y3="1.703105129261e1" z3="4.077844929012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640458355372e0" y3="1.773298294764e1" z3="8.978216372724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628958489805e0" y3="1.913146952174e1" z3="1.038205596993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858775247172e0" y3="1.983406123028e1" z3="1.419881956922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229994484668e1" y3="1.698747374108e1" z3="-2.567869232533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105807015525e1" y3="1.771915518653e1" z3="-9.500289177955e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108037789977e1" y3="1.912163827450e1" z3="1.058909498235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231158757240e1" y3="1.984877515355e1" z3="1.321320118741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479194297715e1" y3="1.703252409264e1" z3="2.249089735086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358422917626e1" y3="1.774298502484e1" z3="-1.757720400246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354298201587e1" y3="1.918080545126e1" z3="5.011959546322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475430274064e1" y3="1.987769923264e1" z3="3.314970432624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722499390516e1" y3="1.704755050293e1" z3="4.410415434692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599864459720e1" y3="1.774992338806e1" z3="3.182915953544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600409178200e1" y3="1.916374194187e1" z3="1.134034343193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721517126862e1" y3="1.984246568481e1" z3="5.245234140086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968682500319e1" y3="1.705790285740e1" z3="3.697802299203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845268233705e1" y3="1.776460684956e1" z3="4.300481686190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844461733408e1" y3="1.917321069496e1" z3="2.767988119782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967206600016e1" y3="1.989463943925e1" z3="2.187448705257e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.325869981666e-1" y3="1.654638832937e1" z3="-1.444258014709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674451082686e0" y3="1.730392906793e1" z3="-1.296674399908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302182515958e1" y3="1.734809634870e1" z3="-1.468220663245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378967391416e0" y3="1.416339077238e1" z3="-1.581328941212e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042654255392e1" y3="1.511954122884e1" z3="-1.379825915071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662074373733e1" y3="1.324564434510e1" z3="-1.301230287254e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148432985193e0" y3="9.745054887640e0" z3="-1.351485783913e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906847323568e0" y3="8.841311441422e0" z3="-1.586948822978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353827448376e1" y3="9.863928860414e0" z3="-1.477139209973e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.094810805305e0" y3="8.711065320196e0" z3="-1.544377740082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529075764e1" y3="8.694066315495e0" z3="-1.470068697910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788612395647e1" y3="6.788677972274e0" z3="-1.274024870702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774440710351e0" y3="2.632550285475e0" z3="-1.580617520499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537356834086e0" y3="2.631854054183e0" z3="-1.532932393563e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393841725761e1" y3="2.619080607267e0" z3="-1.366312190992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283927902656e0" y3="1.472306302070e0" z3="-1.451473889337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771598896861e0" y3="1.525999913322e0" z3="-1.387537029367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656611874350e1" y3="2.533627547530e-1" z3="-1.623501871181e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0101,.0235;-1.1899,.6971,-.1124;-1.1542,2.1436,-.3671;.0334,2.8931,.0349;2.5173,-.0012,.0554;1.2708,.6824,-.2405;1.2778,2.1971,-.1771;2.5179,2.8728,.1305;4.9525,.0199,.0244;3.7111,.724,-.0324;3.6891,2.1477,-.0393;4.9111,2.8944,-.2388;7.3789,-.0137,-.0451;6.1831,.6915,-.1272;6.2176,2.1438,-.3591;7.4043,2.8753,.0452;9.8816,-.0164,.1216;8.6507,.6862,-.2161;8.6619,2.188,-.0719;9.8653,2.8543,.3864;12.3029,-.0098,.2327;11.0662,.7017,.2376;11.0658,2.1402,.3678;12.2762,2.8636,.39;14.717,.0166,-.0456;13.5155,.6947,.1088;13.4688,2.1502,-.0633;14.7398,2.9051,-.1542;17.2406,-.0273,-.3676;15.9334,.7395,-.4152;15.9908,2.1709,-.1655;17.1901,2.8395,-.0969;19.6935,.0276,-.0153;18.4654,.7407,-.1726;18.4227,2.1179,-.1789;19.6583,2.8814,-.3085;.0144,4.243,.3244;-1.2359,4.9543,.3542;-1.2304,6.3807,.5255;-.0005,7.0913,.5739;2.4968,4.2738,.3605;1.2561,4.9754,.4655;1.2452,6.374,.5503;2.4778,7.1107,.4231;4.936,4.2862,.1792;3.722,4.9775,.3751;3.7311,6.4008,.3479;4.9276,7.0694,.0958;7.3888,4.2398,.2618;6.1518,4.9608,.2411;6.1658,6.3821,.1822;7.3909,7.0512,.0949;9.8455,4.2562,.5532;8.6136,4.9561,.4487;8.6094,6.3619,.3277;9.8499,7.0527,.2918;12.2966,4.2576,.529;11.0738,4.9715,.6278;11.0572,6.3927,.5059;12.3047,7.119,.4211;14.7531,4.3075,.2345;13.5443,4.9858,.4569;13.5429,6.399,.4983;14.7726,7.1008,.3829;17.2185,4.2714,.0448;15.9839,4.9897,.1844;15.9771,6.3894,.2547;17.1885,7.131,-.0425;19.6773,4.2723,.1286;18.4357,4.9383,.139;18.4858,6.3857,-.0058;19.6889,7.1069,.3735;-.0256,8.4903,.4162;-1.2245,9.2226,.3836;-1.2262,10.6566,.2594;-.0202,11.3777,.0507;2.4555,8.4758,.2233;1.2012,9.1657,.0249;1.218,10.637,-.2118;2.4891,11.3588,-.0279;4.8975,8.4555,-.3601;3.6302,9.2017,-.2453;3.6855,10.6542,-.042;4.9128,11.3388,.0929;7.4156,8.4715,-.243;6.1559,9.2313,-.4162;6.1503,10.6483,-.0311;7.3597,11.3171,.1457;9.8371,8.4502,-.1409;8.6201,9.2212,.0371;8.6115,10.5935,.1067;9.8573,11.3114,.1374;12.3234,8.4541,.0647;11.112,9.1899,-.2851;11.083,10.6421,-.0426;12.2868,11.3457,.0266;14.7961,8.5003,.132;13.5599,9.1265,-.2324;13.5422,10.6868,-.3;14.7786,11.3817,-.0225;17.2163,8.5618,.2103;15.9874,9.241,.1081;15.9932,10.6686,.0198;17.2295,11.3429,.1205;19.6641,8.5136,.3901;18.4289,9.2335,.3127;18.4321,10.6585,.2958;19.675,11.3672,.2912;-.006,12.7585,-.0346;-1.2026,13.5021,.1318;-1.2254,14.9109,.0629;-.0191,15.6482,-.3149;2.4929,12.7548,.0381;1.2564,13.4534,-.3035;1.2777,14.9324,-.3532;2.4883,15.6309,.092;4.9112,12.7502,.2716;3.6889,13.4666,.2007;3.6808,14.9044,.2461;4.9121,15.6019,.354;7.3714,12.737,.3148;6.1468,13.4538,.3593;6.1507,14.8729,.3641;7.3788,15.5476,.2528;9.8478,12.7219,.2273;8.6001,13.4403,.2871;8.583,14.8445,.2153;9.8069,15.5734,-.1459;12.2968,12.738,.2452;11.0671,13.4127,.2267;11.0935,14.832,-.0892;12.3345,15.5672,.0629;14.7331,12.7793,.1569;13.5304,13.4676,.2609;13.5245,14.9041,.237;14.7725,15.6361,.3075;17.2593,12.786,-.0754;15.9684,13.5335,-.0252;15.9979,14.9479,.3255;17.2206,15.6288,.3961;19.6863,12.7917,.2627;18.4812,13.5129,.2425;18.4647,14.9093,.3308;19.6936,15.6198,.2807;.0002,17.1097,-.0841;-1.2311,17.7776,.3169;-1.2173,19.1896,.3262;.0206,19.8824,.2374;2.4738,17.0325,.2542;1.268,17.7781,.1861;1.2642,19.1618,.2715;2.5062,19.8734,.2667;4.9024,17.0055,.3346;3.7048,17.7346,.3771;3.7195,19.1632,.3165;4.947,19.8811,.2017;7.3981,16.977,-.0772;6.12,17.7298,-.0014;6.1628,19.1775,.1663;7.3829,19.8532,.0957;9.8475,17.0311,.0408;8.6405,17.733,.0898;8.629,19.1315,.1038;9.8588,19.8341,.142;12.2999,16.9875,-.2568;11.0581,17.7192,-.0095;11.0804,19.1216,.1059;12.3116,19.8488,.1321;14.7919,17.0325,.2249;13.5842,17.743,-.1758;13.543,19.1808,.0501;14.7543,19.8777,.0331;17.225,17.0476,.441;15.9986,17.7499,.3183;16.0041,19.1637,.1134;17.2152,19.8425,.0525;19.6868,17.0579,.3698;18.4527,17.7646,.43;18.4446,19.1732,.2768;19.6721,19.8946,.2187;-.1326,16.5464,-1.4443;6.6745,17.3039,-1.2967;13.0218,17.3481,-1.4682;1.379,14.1634,-1.5813;10.4265,15.1195,-1.3798;16.6207,13.2456,-1.3012;1.1484,9.7451,-1.3515;6.9068,8.8413,-1.5869;13.5383,9.8639,-1.4771;4.0948,8.7111,-1.5444;10.4353,8.6941,-1.4701;17.8861,6.7887,-1.274;-1.7744,2.6326,-1.5806;5.5374,2.6319,-1.5329;13.9384,2.6191,-1.3663;1.2839,1.4723,-1.4515;8.7716,1.526,-1.3875;16.5661,.2534,-1.6235;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="170">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.188316280989e-2" y3="-1.011910271195e-2" z3="2.346195164882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189947624060e0" y3="6.970659949285e-1" z3="-1.123550407601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154237427857e0" y3="2.143564629074e0" z3="-3.671212437230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.335614043456e-2" y3="2.893098453538e0" z3="3.493527628256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517335349185e0" y3="-1.152729968043e-3" z3="5.536655300940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270827974262e0" y3="6.824125946782e-1" z3="-2.404561591055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277790186893e0" y3="2.197072887438e0" z3="-1.770973827908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517927720825e0" y3="2.872819277901e0" z3="1.304818743385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952466208480e0" y3="1.990542017354e-2" z3="2.439506000439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711138851822e0" y3="7.239649029892e-1" z3="-3.244984493915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689130777277e0" y3="2.147739484335e0" z3="-3.929099181884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911081049342e0" y3="2.894385088843e0" z3="-2.387902119749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378932301277e0" y3="-1.369381044927e-2" z3="-4.508243251145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183051644335e0" y3="6.914709729985e-1" z3="-1.271947089751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217622492319e0" y3="2.143765597200e0" z3="-3.591246734581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404324784638e0" y3="2.875309424614e0" z3="4.516350357680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881589605249e0" y3="-1.642757863132e-2" z3="1.216393102992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650745343202e0" y3="6.861627710066e-1" z3="-2.161434569250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661896549116e0" y3="2.188029006264e0" z3="-7.190074141217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865257611722e0" y3="2.854271053625e0" z3="3.863625851525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230290035111e1" y3="-9.829247719843e-3" z3="2.326658047863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106620926933e1" y3="7.017354632102e-1" z3="2.376029134293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581199424e1" y3="2.140203424662e0" z3="3.678360224934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227623089395e1" y3="2.863604922662e0" z3="3.899702114323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471700497652e1" y3="1.659170684969e-2" z3="-4.558664392776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351549414563e1" y3="6.946737893061e-1" z3="1.087988706542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346877558568e1" y3="2.150228065391e0" z3="-6.327171228362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473980020093e1" y3="2.905144097077e0" z3="-1.542261547482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724056429053e1" y3="-2.734368442746e-2" z3="-3.675661972665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593335162540e1" y3="7.394584024746e-1" z3="-4.151717638395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599079910675e1" y3="2.170871734661e0" z3="-1.655280683935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719008110673e1" y3="2.839511039897e0" z3="-9.691060673612e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969353667214e1" y3="2.759698973856e-2" z3="-1.528734300349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846541845771e1" y3="7.407460863386e-1" z3="-1.725520971622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842274066128e1" y3="2.117906731624e0" z3="-1.789380264621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965827630956e1" y3="2.881361638121e0" z3="-3.084844543052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.444091732103e-2" y3="4.242965401209e0" z3="3.243528040004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235896771540e0" y3="4.954334252116e0" z3="3.542433013683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230440969862e0" y3="6.380654832496e0" z3="5.254990013232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.921501120673e-4" y3="7.091273101400e0" z3="5.739484068924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496785860805e0" y3="4.273816756021e0" z3="3.605385352999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256115487766e0" y3="4.975374826731e0" z3="4.654630168818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245170180718e0" y3="6.374020644071e0" z3="5.503118606815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477761394090e0" y3="7.110726699943e0" z3="4.230688996434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936021677684e0" y3="4.286236109528e0" z3="1.791712209516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722025262391e0" y3="4.977507434658e0" z3="3.751085442364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731143835276e0" y3="6.400771852766e0" z3="3.478583476962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927607707393e0" y3="7.069388155734e0" z3="9.581396712678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388775236371e0" y3="4.239832744774e0" z3="2.617654708681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151795088184e0" y3="4.960823651312e0" z3="2.411299562043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165774220291e0" y3="6.382076075161e0" z3="1.822253353663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390939700847e0" y3="7.051174776182e0" z3="9.491910218871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845456111369e0" y3="4.256203726130e0" z3="5.532451509982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613571107713e0" y3="4.956052948503e0" z3="4.486860571908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609441388386e0" y3="6.361946601719e0" z3="3.277140630388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849871243887e0" y3="7.052671801554e0" z3="2.917512309188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229664062330e1" y3="4.257612263858e0" z3="5.290276106949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107381327301e1" y3="4.971462963511e0" z3="6.277793631048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105720736352e1" y3="6.392651342827e0" z3="5.058598000177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230469438954e1" y3="7.118976966798e0" z3="4.210852982086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475310804217e1" y3="4.307548103867e0" z3="2.344650877212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354429656736e1" y3="4.985761815720e0" z3="4.568586922549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354287020020e1" y3="6.398998346777e0" z3="4.983171308519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477260588684e1" y3="7.100823266039e0" z3="3.829211831762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721851949327e1" y3="4.271391544296e0" z3="4.480712732400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598393997574e1" y3="4.989709479054e0" z3="1.844054812150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706231938e1" y3="6.389446909757e0" z3="2.547054519441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718847185351e1" y3="7.130979830457e0" z3="-4.252027100547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967731204484e1" y3="4.272320077799e0" z3="1.285594907258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843567141849e1" y3="4.938292385187e0" z3="1.389827295162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848582686225e1" y3="6.385709152740e0" z3="-5.835181178800e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968886432349e1" y3="7.106869153102e0" z3="3.734672607095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.560240959274e-2" y3="8.490341112456e0" z3="4.162267697438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224490193141e0" y3="9.222596013923e0" z3="3.835782578549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226172889950e0" y3="1.065664465453e1" z3="2.593952575033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.023292550005e-2" y3="1.137766971386e1" z3="5.068337573750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455509032278e0" y3="8.475787269147e0" z3="2.232656592016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201229961069e0" y3="9.165722450504e0" z3="2.487535565639e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217972451734e0" y3="1.063695948028e1" z3="-2.117875253915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489064410609e0" y3="1.135879211353e1" z3="-2.790362507051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897537544612e0" y3="8.455513360960e0" z3="-3.600544596438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630203198930e0" y3="9.201686453159e0" z3="-2.452554562331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685538259334e0" y3="1.065420498430e1" z3="-4.204224855703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912842193104e0" y3="1.133875674579e1" z3="9.293739926820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415579407122e0" y3="8.471450064992e0" z3="-2.429725294953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155877122014e0" y3="9.231287397270e0" z3="-4.162082870982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150253198819e0" y3="1.064825068715e1" z3="-3.112714235636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359657502308e0" y3="1.131705819807e1" z3="1.457043842312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837055886012e0" y3="8.450167229397e0" z3="-1.408722455980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620140086382e0" y3="9.221222313284e0" z3="3.708277588633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611450009446e0" y3="1.059354605662e1" z3="1.067492935204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857336718462e0" y3="1.131142132188e1" z3="1.373628137875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232337924524e1" y3="8.454055758612e0" z3="6.465365433786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111200770040e1" y3="9.189947876427e0" z3="-2.850546854986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108296827794e1" y3="1.064214242800e1" z3="-4.257034740352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228677468358e1" y3="1.134568469512e1" z3="2.663604439030e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479607275849e1" y3="8.500345293206e0" z3="1.319583798977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355986034093e1" y3="9.126483482692e0" z3="-2.323556613981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354215669185e1" y3="1.068680903254e1" z3="-2.999731408972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477860865133e1" y3="1.138168656831e1" z3="-2.246495287817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721630032547e1" y3="8.561820490950e0" z3="2.103410526390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598740436206e1" y3="9.240951358955e0" z3="1.080553624369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599316569886e1" y3="1.066858833705e1" z3="1.984463142650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722948798821e1" y3="1.134285060375e1" z3="1.204920123058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966414831715e1" y3="8.513617552497e0" z3="3.901299368753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842890298540e1" y3="9.233534752666e0" z3="3.126576543828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843209715435e1" y3="1.065850729780e1" z3="2.957558638779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967499976243e1" y3="1.136722281778e1" z3="2.912366201279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.041202501806e-3" y3="1.275852770361e1" z3="-3.455310261150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202557389854e0" y3="1.350206512924e1" z3="1.318326560275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225426320339e0" y3="1.491090047920e1" z3="6.290653056915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.909230886178e-2" y3="1.564816419494e1" z3="-3.149413101204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492879865884e0" y3="1.275477265002e1" z3="3.807588333047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256433260484e0" y3="1.345342616561e1" z3="-3.034655665878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277707492628e0" y3="1.493244354625e1" z3="-3.532428443798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488292780219e0" y3="1.563092442962e1" z3="9.197135177151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911233506589e0" y3="1.275024786311e1" z3="2.715514286024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688856622750e0" y3="1.346655219008e1" z3="2.007153100162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680848991989e0" y3="1.490436984107e1" z3="2.461104999138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912085560466e0" y3="1.560191097226e1" z3="3.539502963612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371425256932e0" y3="1.273704796418e1" z3="3.148289579133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146779458672e0" y3="1.345378550536e1" z3="3.592843950907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150713215108e0" y3="1.487285573977e1" z3="3.641468953127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378772862240e0" y3="1.554763127407e1" z3="2.528330886170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847848561189e0" y3="1.272187053538e1" z3="2.273261166347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600149740529e0" y3="1.344030686274e1" z3="2.871449183064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583030197600e0" y3="1.484454988455e1" z3="2.153040912377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806908145075e0" y3="1.557344765382e1" z3="-1.459268485251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229676414591e1" y3="1.273800084379e1" z3="2.452110665823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106710295301e1" y3="1.341268872384e1" z3="2.266718190348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109351720985e1" y3="1.483197008345e1" z3="-8.917657152277e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233447959027e1" y3="1.556724999104e1" z3="6.289927586511e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473306865523e1" y3="1.277931359314e1" z3="1.568961907615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353040399528e1" y3="1.346756659590e1" z3="2.608940380764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352453314485e1" y3="1.490406531735e1" z3="2.370342901783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477253012572e1" y3="1.563614743389e1" z3="3.075362636470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725930761354e1" y3="1.278595762968e1" z3="-7.537227504444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596844358779e1" y3="1.353347417527e1" z3="-2.516275004889e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599788861158e1" y3="1.494793183893e1" z3="3.255048813274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722063370238e1" y3="1.562884797477e1" z3="3.960877542701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968634232489e1" y3="1.279174593761e1" z3="2.626929224355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848124042723e1" y3="1.351285580943e1" z3="2.424624006262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846472180608e1" y3="1.490929460699e1" z3="3.307659300963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969356978215e1" y3="1.561977900788e1" z3="2.806629717038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.499079725714e-4" y3="1.710968058423e1" z3="-8.406642627043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231071154681e0" y3="1.777763782817e1" z3="3.168893973924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217301007255e0" y3="1.918959472118e1" z3="3.261867654993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.059147282107e-2" y3="1.988237240888e1" z3="2.374011127654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473758387186e0" y3="1.703246850419e1" z3="2.541629499001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268001441872e0" y3="1.777812893994e1" z3="1.861433605099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264167935366e0" y3="1.916181942649e1" z3="2.714844070513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506201080711e0" y3="1.987337423657e1" z3="2.666984127963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902439666202e0" y3="1.700548716454e1" z3="3.346149999999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704841215356e0" y3="1.773463075970e1" z3="3.770549835628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719548236491e0" y3="1.916324540261e1" z3="3.165333245227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946953274334e0" y3="1.988105853699e1" z3="2.016682077858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398086929158e0" y3="1.697699937559e1" z3="-7.721041356211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120030621973e0" y3="1.772977668325e1" z3="-1.416502160145e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162824065223e0" y3="1.917751625813e1" z3="1.662621294796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382915684790e0" y3="1.985320168873e1" z3="9.570525073499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847518791594e0" y3="1.703105129261e1" z3="4.077844929012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640458355372e0" y3="1.773298294764e1" z3="8.978216372724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628958489805e0" y3="1.913146952174e1" z3="1.038205596993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858775247172e0" y3="1.983406123028e1" z3="1.419881956922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229994484668e1" y3="1.698747374108e1" z3="-2.567869232533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105807015525e1" y3="1.771915518653e1" z3="-9.500289177955e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108037789977e1" y3="1.912163827450e1" z3="1.058909498235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231158757240e1" y3="1.984877515355e1" z3="1.321320118741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479194297715e1" y3="1.703252409264e1" z3="2.249089735086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358422917626e1" y3="1.774298502484e1" z3="-1.757720400246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354298201587e1" y3="1.918080545126e1" z3="5.011959546322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475430274064e1" y3="1.987769923264e1" z3="3.314970432624e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722499390516e1" y3="1.704755050293e1" z3="4.410415434692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599864459720e1" y3="1.774992338806e1" z3="3.182915953544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600409178200e1" y3="1.916374194187e1" z3="1.134034343193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721517126862e1" y3="1.984246568481e1" z3="5.245234140086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968682500319e1" y3="1.705790285740e1" z3="3.697802299203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845268233705e1" y3="1.776460684956e1" z3="4.300481686190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844461733408e1" y3="1.917321069496e1" z3="2.767988119782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967206600016e1" y3="1.989463943925e1" z3="2.187448705257e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.325869981666e-1" y3="1.654638832937e1" z3="-1.444258014709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674451082686e0" y3="1.730392906793e1" z3="-1.296674399908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302182515958e1" y3="1.734809634870e1" z3="-1.468220663245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378967391416e0" y3="1.416339077238e1" z3="-1.581328941212e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042654255392e1" y3="1.511954122884e1" z3="-1.379825915071e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662074373733e1" y3="1.324564434510e1" z3="-1.301230287254e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148432985193e0" y3="9.745054887640e0" z3="-1.351485783913e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906847323568e0" y3="8.841311441422e0" z3="-1.586948822978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353827448376e1" y3="9.863928860414e0" z3="-1.477139209973e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.094810805305e0" y3="8.711065320196e0" z3="-1.544377740082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529075764e1" y3="8.694066315495e0" z3="-1.470068697910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788612395647e1" y3="6.788677972274e0" z3="-1.274024870702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774440710351e0" y3="2.632550285475e0" z3="-1.580617520499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537356834086e0" y3="2.631854054183e0" z3="-1.532932393563e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393841725761e1" y3="2.619080607267e0" z3="-1.366312190992e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283927902656e0" y3="1.472306302070e0" z3="-1.451473889337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771598896861e0" y3="1.525999913322e0" z3="-1.387537029367e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656611874350e1" y3="2.533627547530e-1" z3="-1.623501871181e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0101,.0235;-1.1899,.6971,-.1124;-1.1542,2.1436,-.3671;.0334,2.8931,.0349;2.5173,-.0012,.0554;1.2708,.6824,-.2405;1.2778,2.1971,-.1771;2.5179,2.8728,.1305;4.9525,.0199,.0244;3.7111,.724,-.0324;3.6891,2.1477,-.0393;4.9111,2.8944,-.2388;7.3789,-.0137,-.0451;6.1831,.6915,-.1272;6.2176,2.1438,-.3591;7.4043,2.8753,.0452;9.8816,-.0164,.1216;8.6507,.6862,-.2161;8.6619,2.188,-.0719;9.8653,2.8543,.3864;12.3029,-.0098,.2327;11.0662,.7017,.2376;11.0658,2.1402,.3678;12.2762,2.8636,.39;14.717,.0166,-.0456;13.5155,.6947,.1088;13.4688,2.1502,-.0633;14.7398,2.9051,-.1542;17.2406,-.0273,-.3676;15.9334,.7395,-.4152;15.9908,2.1709,-.1655;17.1901,2.8395,-.0969;19.6935,.0276,-.0153;18.4654,.7407,-.1726;18.4227,2.1179,-.1789;19.6583,2.8814,-.3085;.0144,4.243,.3244;-1.2359,4.9543,.3542;-1.2304,6.3807,.5255;-.0005,7.0913,.5739;2.4968,4.2738,.3605;1.2561,4.9754,.4655;1.2452,6.374,.5503;2.4778,7.1107,.4231;4.936,4.2862,.1792;3.722,4.9775,.3751;3.7311,6.4008,.3479;4.9276,7.0694,.0958;7.3888,4.2398,.2618;6.1518,4.9608,.2411;6.1658,6.3821,.1822;7.3909,7.0512,.0949;9.8455,4.2562,.5532;8.6136,4.9561,.4487;8.6094,6.3619,.3277;9.8499,7.0527,.2918;12.2966,4.2576,.529;11.0738,4.9715,.6278;11.0572,6.3927,.5059;12.3047,7.119,.4211;14.7531,4.3075,.2345;13.5443,4.9858,.4569;13.5429,6.399,.4983;14.7726,7.1008,.3829;17.2185,4.2714,.0448;15.9839,4.9897,.1844;15.9771,6.3894,.2547;17.1885,7.131,-.0425;19.6773,4.2723,.1286;18.4357,4.9383,.139;18.4858,6.3857,-.0058;19.6889,7.1069,.3735;-.0256,8.4903,.4162;-1.2245,9.2226,.3836;-1.2262,10.6566,.2594;-.0202,11.3777,.0507;2.4555,8.4758,.2233;1.2012,9.1657,.0249;1.218,10.637,-.2118;2.4891,11.3588,-.0279;4.8975,8.4555,-.3601;3.6302,9.2017,-.2453;3.6855,10.6542,-.042;4.9128,11.3388,.0929;7.4156,8.4715,-.243;6.1559,9.2313,-.4162;6.1503,10.6483,-.0311;7.3597,11.3171,.1457;9.8371,8.4502,-.1409;8.6201,9.2212,.0371;8.6115,10.5935,.1067;9.8573,11.3114,.1374;12.3234,8.4541,.0647;11.112,9.1899,-.2851;11.083,10.6421,-.0426;12.2868,11.3457,.0266;14.7961,8.5003,.132;13.5599,9.1265,-.2324;13.5422,10.6868,-.3;14.7786,11.3817,-.0225;17.2163,8.5618,.2103;15.9874,9.241,.1081;15.9932,10.6686,.0198;17.2295,11.3429,.1205;19.6641,8.5136,.3901;18.4289,9.2335,.3127;18.4321,10.6585,.2958;19.675,11.3672,.2912;-.006,12.7585,-.0346;-1.2026,13.5021,.1318;-1.2254,14.9109,.0629;-.0191,15.6482,-.3149;2.4929,12.7548,.0381;1.2564,13.4534,-.3035;1.2777,14.9324,-.3532;2.4883,15.6309,.092;4.9112,12.7502,.2716;3.6889,13.4666,.2007;3.6808,14.9044,.2461;4.9121,15.6019,.354;7.3714,12.737,.3148;6.1468,13.4538,.3593;6.1507,14.8729,.3641;7.3788,15.5476,.2528;9.8478,12.7219,.2273;8.6001,13.4403,.2871;8.583,14.8445,.2153;9.8069,15.5734,-.1459;12.2968,12.738,.2452;11.0671,13.4127,.2267;11.0935,14.832,-.0892;12.3345,15.5672,.0629;14.7331,12.7793,.1569;13.5304,13.4676,.2609;13.5245,14.9041,.237;14.7725,15.6361,.3075;17.2593,12.786,-.0754;15.9684,13.5335,-.0252;15.9979,14.9479,.3255;17.2206,15.6288,.3961;19.6863,12.7917,.2627;18.4812,13.5129,.2425;18.4647,14.9093,.3308;19.6936,15.6198,.2807;.0002,17.1097,-.0841;-1.2311,17.7776,.3169;-1.2173,19.1896,.3262;.0206,19.8824,.2374;2.4738,17.0325,.2542;1.268,17.7781,.1861;1.2642,19.1618,.2715;2.5062,19.8734,.2667;4.9024,17.0055,.3346;3.7048,17.7346,.3771;3.7195,19.1632,.3165;4.947,19.8811,.2017;7.3981,16.977,-.0772;6.12,17.7298,-.0014;6.1628,19.1775,.1663;7.3829,19.8532,.0957;9.8475,17.0311,.0408;8.6405,17.733,.0898;8.629,19.1315,.1038;9.8588,19.8341,.142;12.2999,16.9875,-.2568;11.0581,17.7192,-.0095;11.0804,19.1216,.1059;12.3116,19.8488,.1321;14.7919,17.0325,.2249;13.5842,17.743,-.1758;13.543,19.1808,.0501;14.7543,19.8777,.0331;17.225,17.0476,.441;15.9986,17.7499,.3183;16.0041,19.1637,.1134;17.2152,19.8425,.0525;19.6868,17.0579,.3698;18.4527,17.7646,.43;18.4446,19.1732,.2768;19.6721,19.8946,.2187;-.1326,16.5464,-1.4443;6.6745,17.3039,-1.2967;13.0218,17.3481,-1.4682;1.379,14.1634,-1.5813;10.4265,15.1195,-1.3798;16.6207,13.2456,-1.3012;1.1484,9.7451,-1.3515;6.9068,8.8413,-1.5869;13.5383,9.8639,-1.4771;4.0948,8.7111,-1.5444;10.4353,8.6941,-1.4701;17.8861,6.7887,-1.274;-1.7744,2.6326,-1.5806;5.5374,2.6319,-1.5329;13.9384,2.6191,-1.3663;1.2839,1.4723,-1.4515;8.7716,1.526,-1.3875;16.5661,.2534,-1.6235;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35902.6257144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35864.5099072</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4533447</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-39217.0136625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35506.3999147</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.4229496</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35863.6222638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.9753536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9518562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.6254034</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.0286618</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9097809</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.1569122</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.9196739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9247514</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.7358099</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.7675295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9598279</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.2185490</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.3981028</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0049952</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.2415725</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.4345071</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0253690</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1294248</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2624031</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0321840</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9194846</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9915632</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294778</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6490848</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6837206</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292641</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6258761</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6490885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292645</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6267091</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6416222</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295976</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6169452</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6286186</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298372</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6163621</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6216497</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6214917</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6249965</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298362</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6230090</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6240885</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297612</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.621923</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-9.448985846710e-3 1.005622402902e-2 -1.764268637739e-2 1.040479194109e-2 9.388256127646e-3 -5.934513410682e-3 9.232859530344e-3 1.200842728035e-3 1.457212611557e-2 -8.246766137677e-3 8.126448778512e-3 -3.854959103762e-3 4.906003359766e-3 1.214988082226e-2 6.947812106437e-3 -1.153357828275e-2 -2.515062085952e-3 -2.047781212182e-2 3.313654915226e-3 -8.566839895410e-3 -1.212595615915e-2 1.326224384594e-3 -1.971561421897e-3 -3.316156962329e-3 -8.690483013490e-3 1.410266019259e-2 -4.430846184958e-3 1.467600032432e-2 1.887459641924e-4 -9.177655539671e-4 -8.166526695929e-3 -2.737320944825e-2 9.622936506939e-3 -1.335438725106e-2 1.435023312678e-2 1.012545594613e-2 -1.780607124541e-2 8.381874176602e-3 9.152462107065e-3 3.740547604011e-2 -3.037840958543e-3 -2.028901847314e-2 -1.623506350325e-2 -2.137021224172e-2 -1.746899113838e-2 -2.719212108944e-2 -6.388756750133e-3 -2.199176706412e-4 -1.048199202576e-2 3.343018381745e-3 
8.688255054149e-3 8.624403369407e-3 4.697989102530e-4 1.626221687383e-3 1.138738711939e-2 1.929404290072e-2 8.404901462500e-3 1.786152717042e-2 3.647040809767e-3 -8.460399968907e-3 -2.493846497623e-2 1.457843196944e-2 -1.024029717244e-2 8.178379438809e-3 4.101731301248e-3 8.614627335327e-3 1.598806619180e-2 1.586184050570e-3 -7.858205642903e-3 -3.049453121521e-2 -1.561066908342e-2 8.653398476191e-3 2.441625632869e-2 1.496855572240e-2 -1.439774465616e-2 5.526077439582e-3 6.374361079523e-3 -5.629013451780e-3 1.918667629450e-2 -6.316654765526e-3 -2.426998973960e-3 -4.227875871454e-3 -2.209146473306e-2 -5.742746314688e-3 -2.326527321176e-2 4.539132251502e-3 -6.956851774364e-3 1.750703599686e-2 1.452062263465e-2 -3.583631206579e-2 -1.100711134940e-2 -1.263206092220e-2 3.523666618113e-3 3.634511368414e-2 -2.543367591039e-2 -1.342596191370e-3 -1.518016117859e-2 -1.706897560154e-2 -1.486017053176e-2 1.397603793660e-2 6.698845242459e-3 -1.989121605122e-3 1.985576891593e-2 2.962280033564e-2 -4.489140713684e-5 
-2.580401853979e-2 1.067740866626e-2 1.355981624868e-2 2.181185301939e-2 7.022770020412e-3 -2.219717065733e-2 -8.915000953847e-3 -4.200515673846e-4 -1.151881956040e-2 -2.074704690699e-3 1.532475055986e-2 8.226705755356e-3 1.809752849874e-2 2.744765952482e-3 -2.078021889655e-2 1.044960571135e-2 -1.609290041631e-2 -1.246366637135e-2 -2.363234617961e-2 1.059714623654e-2 -6.738115564332e-3 -3.142636979506e-2 -4.562112887127e-3 -1.143616659951e-2 4.848573036228e-3 -4.359787781482e-3 -1.098196335738e-2 2.237349161010e-2 3.703985950582e-3 1.315412702093e-2 -1.640997838859e-2 -1.462605680682e-3 7.982031409076e-4 1.749386191023e-2 -3.461850238284e-3 2.698105932932e-3 6.385914193299e-3 9.542735618763e-3 -1.656909990424e-2 7.956694573653e-3 -1.522703450162e-2 1.699662854590e-2 9.925947224630e-3 1.149699951021e-2 1.862044180185e-2 -2.169958164811e-2 1.067841583675e-2 1.413801665649e-3 -2.215095414010e-2 -1.554015899320e-2 1.529089135054e-2 -2.812521390726e-3 1.091591918935e-2 1.286071265456e-2 -2.252415673996e-3 
-1.936737938481e-2 3.345213062909e-3 8.767601036237e-3 2.358675346407e-2 -1.481447488287e-2 -3.182915807447e-2 -8.629051552792e-4 -9.384609719977e-3 1.212015655562e-2 3.039849343626e-2 5.874662230780e-3 -1.854964679905e-2 -1.426758925887e-2 1.038503123303e-2 1.300551165785e-2 -1.270428929848e-2 -1.615468070011e-3 1.113632344483e-2 -1.866990237329e-3 4.455718798772e-3 -1.905599819438e-2 2.110307351224e-2 1.741128098698e-2 6.670331379318e-3 9.533919456057e-3 -9.458240271051e-3 3.110535023871e-3 -6.341682811628e-3 5.229580373064e-3 -4.644727765614e-3 -2.123422554700e-2 -3.695033052695e-3 -6.138872707517e-4 -1.002634060666e-2 1.109827590984e-2 1.586319853090e-2 3.012451553205e-2 -2.757588289736e-3 -6.329195130575e-3 7.728579257006e-3 -2.452718350017e-3 -7.123094504168e-3 1.034042068776e-2 -3.006469058542e-3 4.134283889541e-3 1.257364792004e-2 -3.917651454531e-3 1.214216585797e-2 8.427703798639e-3 1.805605011110e-2 -1.839525865793e-2 -5.854317263259e-3 -6.695209569829e-3 1.610097717002e-2 -2.208184440704e-2 
-3.435926492565e-4 -1.500035025044e-2 2.316981139509e-2 7.155416421622e-4 2.490888707283e-2 -1.498247313778e-2 1.557619866189e-2 1.805125971040e-2 3.961387157597e-3 -1.474120418925e-2 3.107550542058e-3 3.634070784524e-3 -6.710653383419e-3 -1.252308245159e-2 -4.264850049586e-3 -1.636485091301e-2 6.875923141335e-3 -1.406667112235e-2 -6.182201006308e-3 -8.849885339801e-3 6.081583557069e-3 7.235012015578e-5 7.259018902750e-3 -2.744082861940e-2 6.441634445835e-5 -3.236768283314e-3 4.591130014321e-3 -3.434313108095e-2 3.392467636991e-3 2.459484041652e-2 -1.630137455860e-2 -2.292398806188e-2 1.470945939282e-2 1.241266823172e-3 1.577430804939e-2 -1.016460879085e-2 6.346835571082e-4 1.824519535491e-4 -8.288571064215e-3 7.071165760262e-3 1.062509801789e-3 -1.556539881047e-2 8.812688897051e-3 2.484143825623e-2 1.364044733342e-3 1.006948144206e-2 3.014104665449e-2 -2.296410070225e-2 -5.829512358524e-5 4.414523188641e-2 2.110949349423e-2 -2.387196332212e-2 -9.620036341365e-3 1.027760140130e-2 -6.354164187830e-3 
-5.732933433458e-3 1.251152934814e-3 -1.843747523535e-2 -3.606450525678e-3 4.294558400675e-3 -1.034303783404e-2 1.645024387648e-3 1.271693057863e-2 -2.399741450167e-2 -1.183036342356e-2 5.449487211087e-3 2.025859246265e-4 1.802206599970e-2 1.185784424784e-2 -3.930491922966e-3 -2.307783346565e-3 1.068158770637e-2 1.400334001993e-2 -1.148922140433e-2 -2.097814831175e-2 -2.423658181330e-2 1.920654016687e-2 -1.726173595164e-2 -4.618348798611e-3 -1.881920178408e-2 1.155975584791e-2 1.427045044354e-2 1.942300546464e-3 1.497425248853e-3 -3.694178523098e-3 -4.938438255005e-2 -2.594600692146e-2 2.736737488660e-3 4.593964074360e-2 5.478750567092e-3 1.732940621458e-2 -3.307986268901e-2 -9.480826532132e-3 2.677260623620e-2 7.674032392395e-3 2.855360316896e-2 3.855094663348e-3 -5.860276050152e-3 1.329553447040e-2 1.398663745885e-2 2.351155875515e-2 -6.508159746814e-3 1.150888942040e-2 -3.607516875103e-2 2.100594894005e-2 2.607898465341e-2 1.905048334361e-2 -1.443177860982e-3 1.355422413070e-2 -3.785384816420e-2 
1.807538965697e-2 2.352264122596e-2 1.133678807781e-3 2.083873510154e-2 7.742596209536e-3 1.411578839698e-2 4.211395964995e-3 9.883501781864e-3 -9.807606805075e-3 -9.185984381946e-3 2.498504676325e-2 -8.110642438617e-3 1.967960989256e-2 3.346596464615e-3 2.777365562971e-2 -1.568541774149e-2 1.451997706658e-3 -6.571941848837e-3 -4.339636572953e-3 6.240536802740e-3 -1.442706102307e-2 2.916760494710e-3 -9.377093227844e-3 -2.594160187467e-2 7.347804950138e-3 -1.983705391324e-2 1.283407547976e-2 -2.439328396012e-2 -9.286066213025e-3 -8.841661641002e-4 -1.009571353170e-2 -1.586502779384e-2 1.849283146191e-2 7.650865231058e-3 -2.213144565122e-2 -1.222959034718e-3 2.363189131224e-2 -1.510337653615e-4 6.537414201691e-3 -1.551301953685e-2 -4.327178440051e-3 -1.525211878200e-2 1.095076990710e-2 -1.727555217567e-2 9.246062745769e-3 4.385057563670e-2 -5.739171637658e-3 2.054476920432e-2 1.248778843840e-2 -6.510321384986e-3 -1.280485024349e-2 -6.311916448336e-3 -1.393287272122e-2 3.000789532456e-3 -7.525207040619e-3 
-4.187964572418e-3 1.164861496840e-2 1.796196573344e-2 -1.757807807417e-2 -6.931945825801e-3 -1.397127982668e-2 3.155945310122e-3 -1.057990286798e-2 -2.628593838581e-3 1.354837000252e-2 -4.516334056814e-3 -1.065029919734e-2 2.630289486996e-4 -1.946344568952e-3 -1.588179710964e-2 -1.689266923433e-2 -1.907292531701e-2 -6.372787750287e-3 9.152658279236e-3 -1.792399618613e-2 -7.802508668923e-3 -2.194407907609e-2 -6.534310448558e-3 -6.528966854426e-3 -6.318952517399e-3 -1.548391644829e-2 -2.519293899736e-3 -9.081727544357e-3 -2.297589165794e-3 -1.230565872861e-2 2.174225104603e-2 2.471018743073e-2 4.630187271575e-3 9.043462347434e-3 6.809989722758e-3 -6.870950470471e-3 4.075936840324e-3 -2.212706409085e-2 2.172208309931e-2 -9.421861352582e-3 -5.575669816091e-3 -1.227253146566e-2 2.087010388719e-3 -9.032660164984e-3 -1.631059862415e-2 -1.264293429842e-2 7.324591810341e-3 -6.809917592741e-3 8.891581185511e-3 -4.416247795311e-3 -1.172606507152e-2 -2.928906272060e-3 9.808888312469e-3 -1.004550424466e-2 
4.128021168473e-3 -7.640537882313e-3 3.725365895053e-3 -1.028469078917e-3 -3.193400501479e-2 3.100344433865e-3 2.849300176456e-3 2.139874003543e-2 -6.610836660392e-3 -4.114179841082e-3 -2.110978156626e-2 -5.482030365480e-3 7.169672919175e-3 -2.574726899655e-3 -8.152650615006e-3 1.295784394555e-2 2.357009167047e-2 1.025079937359e-2 -3.321890450216e-3 -2.385273541805e-2 -9.023256123183e-3 6.113516786885e-3 -3.966616762795e-3 2.689996827635e-2 -2.156433218914e-2 9.836639788056e-3 -1.757445517158e-3 -2.794016103410e-3 -1.388719824978e-2 4.484617171810e-3 7.875182194800e-3 -2.922529640904e-2 -1.042704606611e-2 1.109499583125e-2 -5.210035439037e-3 3.228470751768e-2 4.637182536619e-4 7.853617933608e-3 2.824572341494e-3 7.067074423050e-3 -1.608891188078e-2 -7.189439852088e-3 9.546739378043e-3 9.232016256058e-3 5.551749398337e-4 2.607628862236e-2 -3.539914360654e-3 -1.282927665751e-2 1.734367641333e-3 -8.698519241861e-3 -7.664115666431e-3 -8.443084756305e-3 -9.624276483630e-3 -2.645543056919e-3 3.293238263217e-2 
2.768722658095e-2 -5.401281915100e-4 1.630751378109e-2 4.941145877877e-3 -7.913103895594e-3 2.444393360152e-2 8.828900805715e-3 4.213959043081e-3 1.133890714808e-2 -1.167961648885e-2 1.895436614855e-2 3.143940529730e-2 2.170088878758e-2 -8.809461941755e-3 3.971334489492e-3 4.697920134121e-3 2.329078924036e-2 5.935195017307e-3 4.965199516776e-3 4.387313684494e-4 1.643874188631e-2 3.222896255976e-3 -1.586246090991e-3 1.057018155869e-2 6.331358743749e-3 -8.419015236758e-4 8.417597071975e-3 1.544832510470e-3 1.986219481912e-2 -2.229174682233e-2 1.184247125948e-2 -1.114977277313e-2 -8.120208150662e-3 -1.497763277121e-2 3.156536217473e-3 -4.942256416041e-3 -4.372796102309e-3 1.221648351023e-2 -1.093973721292e-2 3.599322592682e-3 -1.208275898185e-2 9.823947407981e-3 -1.623366774234e-2 -5.481730545185e-3 7.870609723331e-3 1.217394759446e-2 -1.258295175638e-2 1.350650003158e-3 -4.652726852831e-4 4.711556853824e-3 1.494697622143e-2 6.603751479592e-3 -8.302553158093e-3 1.332896883679e-2 1.320274483319e-2 
-2.969710962542e-2 -8.810963767548e-3 1.724891568916e-2 7.551235219748e-3 1.001822145175e-2 -4.630281179630e-4 -7.518219143378e-3 1.912863307093e-2 -1.061419006396e-2 3.483573249799e-2 -1.799187079906e-2 -4.246372388617e-3 -1.064949548875e-2 -2.126687740024e-2 -4.526903601173e-3 2.349758502947e-2 1.036762077422e-2 -9.110782419003e-3 1.265638283685e-2 2.646411491509e-3 7.720326573154e-3 5.699867155103e-3 2.765903264570e-2 1.722845663025e-2 -5.864941917211e-3 1.160023868336e-2 3.356724947890e-3 -1.367743210104e-2 -1.233164844590e-2 6.456946990310e-3 -1.182617206278e-2 1.958519266178e-2 1.722607768100e-2 -9.244769766431e-3 -4.017286444572e-2 -1.243670400451e-2 2.510628701885e-2 1.050527891429e-2 6.383226702608e-3 9.078437252933e-3 -1.405272726609e-2 -1.323980591500e-2 1.365491642466e-2 1.193872386621e-2 5.529237684571e-3 -9.742981655086e-3 -6.718045911924e-3 2.125147392798e-2 -1.327441904364e-2 2.648973834405e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">5.499435419157e-3 1.745728408117e-1 2.141865485704e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.938438255005e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.448466674824e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.938438255005e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016328382468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952678026565e-1 5.087283896437e-1 4.654988009540e-1 7.516354709400e-1 4.555712558830e-1 5.002035407922e-1 1.879485011210e-1 4.877137753528e-1 4.896801655594e-2 3.171721574608e-2 6.450245188961e-3 3.110828254765e-2 4.551708508590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022344309197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027368695622e-1 5.037091326642e-1 4.687653212602e-1 7.631545543226e-1 4.575980179123e-1 4.727191629378e-1 1.832924868070e-1 5.079468245155e-1 4.626519765786e-2 2.653240035535e-2 5.691283727700e-3 3.508721487866e-2 4.884584259553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989042879608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905609171702e-1 5.851967530179e-1 3.936154361018e-1 5.792908963345e-1 4.015469147777e-1 5.352804279106e-1 3.057096866210e-1 5.091356092444e-1 4.949077491802e-2 6.440285972553e-2 6.210726640807e-2 5.662126451559e-2 5.608407286307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033297862801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160644745455e-1 4.986019454980e-1 4.705981966306e-1 7.518605889477e-1 4.934426772250e-1 4.931215316627e-1 1.955856502149e-1 4.549074588949e-1 4.796270983673e-2 2.830203573099e-2 1.251583686319e-2 2.575988742993e-2 4.457486932056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013178854898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948495157474e-1 5.089552659730e-1 4.542587972141e-1 7.576448707708e-1 4.582144272581e-1 5.028797630111e-1 1.882981333436e-1 4.874326056825e-1 4.768640923859e-2 3.072298099597e-2 6.374861557647e-3 2.936302249735e-2 4.649820160817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996567121652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999051119550e-1 5.814929011311e-1 4.019847934237e-1 5.936079676226e-1 3.967090388301e-1 4.887987705238e-1 2.928125653316e-1 5.562204947261e-1 5.653005801157e-2 5.613793758249e-2 6.013525222513e-2 6.254558819123e-2 4.968664209763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983881024235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973426059311e-1 5.839649461616e-1 3.975948219521e-1 5.829935728744e-1 3.880385953726e-1 5.000150115271e-1 2.874786067989e-1 5.640560957363e-1 5.334371276619e-2 4.992539724771e-2 6.471687028691e-2 6.430817266885e-2 5.010261491145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016980904590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909875391074e-1 5.102203700651e-1 4.584645663252e-1 7.588990804097e-1 4.602410854864e-1 4.961160443832e-1 1.918088212597e-1 4.863733648697e-1 4.762308432276e-2 3.148808929152e-2 7.159327351832e-3 3.070497142118e-2 4.689456029663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989214923761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794573406867e-1 5.180306936702e-1 4.559591973864e-1 7.510015888115e-1 4.330501371517e-1 4.968602945448e-1 1.812361309740e-1 5.110796323147e-1 4.716636442277e-2 3.076132987777e-2 3.751830874955e-3 3.417225773130e-2 4.668812531462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998724506867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764508686367e-1 5.201068273719e-1 4.433494493583e-1 7.528071232243e-1 4.534988099717e-1 5.035304787494e-1 1.796636048137e-1 5.015723201321e-1 4.660606396059e-2 3.502995452508e-2 3.411311297876e-3 3.422975538776e-2 4.846793943763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008895564307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954044299287e-1 5.097466652142e-1 4.291278502658e-1 7.461908519648e-1 4.730285043554e-1 5.153502234303e-1 1.897045602390e-1 4.845016401793e-1 4.644196040063e-2 3.477840632581e-2 6.768026539719e-3 2.877684941720e-2 4.907559604592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974550891813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915009057105e-1 5.842721953157e-1 4.064380638031e-1 5.709862990503e-1 3.827857928285e-1 5.395738512355e-1 2.987906977234e-1 5.219092774698e-1 4.948786198647e-2 5.721690487298e-2 6.776334181449e-2 5.295078477049e-2 5.087491523204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019741917043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978789282010e-1 5.064503537985e-1 4.612849635590e-1 7.696239024574e-1 4.521969805899e-1 4.998125020111e-1 1.790330834849e-1 4.917220765501e-1 4.833805770891e-2 3.202263611470e-2 4.091629106134e-3 3.037121146925e-2 4.691559199230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019569208710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999344110016e-1 5.055631523275e-1 4.664279005445e-1 7.587949328866e-1 4.605082796071e-1 4.747472664983e-1 1.837933906772e-1 5.078551105199e-1 4.532580452960e-2 2.703550147105e-2 5.203671147648e-3 3.566989724460e-2 4.870989025442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995725997114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925363073432e-1 5.829667807695e-1 3.944803601586e-1 5.928953766756e-1 4.076599865671e-1 5.336095779442e-1 3.038620998794e-1 4.989828145862e-1 5.047811645833e-2 6.318196671752e-2 5.988638218452e-2 5.821991660667e-2 5.696631122333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033920018627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139573322329e-1 4.991941565004e-1 4.662960257186e-1 7.578814449828e-1 4.793128125687e-1 4.971121241420e-1 1.952810903811e-1 4.644410097288e-1 4.792070398952e-2 2.996654059237e-2 1.084261096507e-2 2.551982898560e-2 4.619433783875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012786285482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950068204615e-1 5.098942929050e-1 4.533248476883e-1 7.545808540088e-1 4.671997052269e-1 5.061112053907e-1 1.850848962311e-1 4.804119749660e-1 4.731922580776e-2 3.301328717780e-2 5.821128769811e-3 2.842803508186e-2 4.659001176665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992817621141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955339241664e-1 5.836615884613e-1 3.876385091717e-1 6.011318442786e-1 3.967676248869e-1 4.980763530162e-1 2.917508630373e-1 5.532408934887e-1 5.851272356016e-2 5.933194120575e-2 5.617331216112e-2 6.057730048328e-2 5.042074322350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978530054938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953539527293e-1 5.849113861715e-1 4.087004271911e-1 5.624645148869e-1 3.927132964254e-1 4.995337571086e-1 2.967586746082e-1 5.582688662006e-1 5.101615682829e-2 4.629535481069e-2 6.945822984199e-2 6.458501124187e-2 4.847042689382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012970240894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903561181554e-1 5.111800974320e-1 4.621198365623e-1 7.480660783644e-1 4.669467996828e-1 4.968785292254e-1 1.974650832445e-1 4.783158247287e-1 4.767677888078e-2 3.064841353704e-2 8.389785428600e-3 2.916442756639e-2 4.576246808566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998139361985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787830015153e-1 5.185511802023e-1 4.483548968010e-1 7.607186015066e-1 4.452010922109e-1 5.057931796914e-1 1.743644775249e-1 5.022840272474e-1 4.799222571522e-2 3.243059231976e-2 2.044970731678e-3 3.473824576797e-2 4.688287075068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999793284070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829094154352e-1 5.162086850486e-1 4.451104320932e-1 7.549803429918e-1 4.509313050968e-1 4.990678366211e-1 1.795951786533e-1 5.054226725422e-1 4.555846131286e-2 3.329837329490e-2 3.248926832123e-3 3.473151459663e-2 4.873013955131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994272366545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786713843052e-1 5.194265772229e-1 4.389767047272e-1 7.480841725581e-1 4.483634556488e-1 5.045687084160e-1 1.809571993372e-1 5.077726721397e-1 4.550175396507e-2 3.312800256246e-2 3.076133389616e-3 3.560150402206e-2 5.014409825100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016204156881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944504796231e-1 5.099283562243e-1 4.523604940377e-1 7.545341125824e-1 4.884789887098e-1 5.026355611433e-1 1.885598320281e-1 4.652243617620e-1 4.667240419533e-2 3.216024411046e-2 8.229002206408e-3 2.661648436419e-2 4.635383589340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011000814590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970400052486e-1 5.083852693598e-1 4.513846330890e-1 7.390121894658e-1 4.720354362386e-1 5.019273929849e-1 1.947531382219e-1 4.838152314884e-1 4.667111193426e-2 3.418415104780e-2 7.354835072693e-3 2.726839636313e-2 4.716902407511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024077854692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982827224867e-1 5.057100191650e-1 4.657886483351e-1 7.735873060695e-1 4.546728160787e-1 4.777846126275e-1 1.788311554033e-1 5.072248985185e-1 4.658588649732e-2 2.650271383358e-2 5.015066141345e-3 3.498067304785e-2 4.911133648769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985548781643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932665695652e-1 5.877399378296e-1 3.852032654631e-1 5.607338154431e-1 4.249108267433e-1 5.442496681823e-1 2.998404219549e-1 5.074494020761e-1 4.701669961734e-2 6.407582694905e-2 6.843430695383e-2 4.987459166194e-2 5.275344920341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974329155690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879766752282e-1 5.896091139253e-1 4.001137500503e-1 5.948915667901e-1 3.650378029565e-1 5.425165780534e-1 2.845789804036e-1 5.297436451258e-1 5.252023691230e-2 5.405969944666e-2 5.415198046314e-2 6.610271657222e-2 5.302640976286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982835386766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990271341703e-1 5.801478195452e-1 4.053226567864e-1 5.839455889391e-1 3.990935391589e-1 5.333028103941e-1 2.964900313983e-1 5.078547054186e-1 5.005324499299e-2 5.707886743474e-2 6.440117369807e-2 5.454192411303e-2 5.157589071609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991443999000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950769250877e-1 5.813345066152e-1 3.971114128269e-1 5.885210074206e-1 4.062442439250e-1 5.326118425546e-1 3.008953864310e-1 5.049289131812e-1 5.026785716693e-2 6.444061057253e-2 6.068073559134e-2 5.450794932218e-2 5.482260830521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032855813949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160387669167e-1 4.970540547440e-1 4.637183469056e-1 7.796216959604e-1 4.635532754129e-1 4.769496950479e-1 1.739726863813e-1 5.019211133909e-1 4.702934026085e-2 2.677223256346e-2 5.887283303666e-3 3.199251182406e-2 4.834481123686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000242036143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765964261537e-1 5.173340048298e-1 4.474154228233e-1 7.546079815935e-1 4.463928070243e-1 4.974536239881e-1 1.827095950961e-1 5.088163473631e-1 4.637149556540e-2 3.398474603591e-2 2.553776740329e-3 3.777553865461e-2 4.823027027500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994535042897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795609427358e-1 5.173011379736e-1 4.573219808628e-1 7.473584239833e-1 4.370758621443e-1 4.941958194029e-1 1.849602842088e-1 5.105945222217e-1 4.694306508357e-2 3.213014920678e-2 4.250215019078e-3 3.594384784360e-2 4.689879221060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012262984692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932323958437e-1 5.097339201874e-1 4.407213519439e-1 7.564922408036e-1 4.705287869036e-1 5.155418392819e-1 1.846821566128e-1 4.778658925060e-1 4.962043330728e-2 3.497812617969e-2 5.332870146698e-3 2.773071304902e-2 4.580225792612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009743286636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979204535840e-1 5.078593149938e-1 4.428549270768e-1 7.598488506094e-1 4.627413595196e-1 5.145150594083e-1 1.793623263914e-1 4.824189090275e-1 4.987203188560e-2 3.360977120839e-2 4.698236809084e-3 2.860272658789e-2 4.543931953388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974220725068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911383809219e-1 5.861321396903e-1 4.030457603621e-1 5.762207026443e-1 3.827774658635e-1 5.373768795448e-1 2.956449960214e-1 5.241523932517e-1 5.071629022073e-2 5.666593393391e-2 6.425897303968e-2 5.515553730050e-2 5.093527227300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995536170182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815405015510e-1 5.156482629889e-1 4.624649907642e-1 7.506404543959e-1 4.471550086760e-1 4.916010412507e-1 1.876739231506e-1 4.938738086957e-1 4.804569691046e-2 3.406879626889e-2 5.033186008794e-3 3.256383003648e-2 4.522666948438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997255543355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836554431505e-1 5.148614698912e-1 4.502312358572e-1 7.592411143148e-1 4.550963086536e-1 4.926402999360e-1 1.807958135496e-1 4.980767509340e-1 4.632285931956e-2 3.163176652741e-2 4.486732413212e-3 3.349362289932e-2 4.672212590836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000103799996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802938065659e-1 5.176257534387e-1 4.492067312653e-1 7.598945134784e-1 4.588440632336e-1 4.976554809268e-1 1.762167043570e-1 4.957127223400e-1 4.627338314160e-2 3.415859205853e-2 2.801814782855e-3 3.362120606804e-2 4.779902833966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996506147361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832199119450e-1 5.165152600114e-1 4.562080960446e-1 7.636233690725e-1 4.445133903088e-1 4.955143210894e-1 1.722428248617e-1 5.008502378021e-1 4.756977083757e-2 3.493119828128e-2 1.982230761218e-3 3.277399235371e-2 4.656154399199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000513548516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829460174089e-1 5.147019874609e-1 4.530529165314e-1 7.652302749839e-1 4.472640806604e-1 4.919269928024e-1 1.763754843169e-1 5.042399186879e-1 4.590717233075e-2 3.418710947637e-2 3.376065681289e-3 3.356827681713e-2 4.773725135767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998270504115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879352452831e-1 5.134959608596e-1 4.522481239358e-1 7.657498757132e-1 4.539565126580e-1 5.027279713006e-1 1.676653439249e-1 4.911377903038e-1 4.842584123372e-2 3.505586899816e-2 2.778488122827e-3 3.211348910246e-2 4.497999267888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000890881222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877945181849e-1 5.131211490570e-1 4.491300709198e-1 7.712942203455e-1 4.558592965355e-1 5.037593373850e-1 1.677125456677e-1 4.894595040106e-1 4.839165610139e-2 3.543938472049e-2 2.042268410763e-3 3.169402610174e-2 4.519290378190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992002788664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804149970636e-1 5.168042300426e-1 4.524619543364e-1 7.465479084023e-1 4.468562486631e-1 5.015419885478e-1 1.887195072933e-1 4.936797607181e-1 4.878861492090e-2 3.546978515020e-2 3.738029152050e-3 3.148550855795e-2 4.549425581556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013183449862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928027765418e-1 5.095873005805e-1 4.814126727224e-1 7.411659308211e-1 4.408220412535e-1 4.633664601398e-1 1.999662683639e-1 5.220432564234e-1 4.544609768536e-2 2.475674519864e-2 8.220600507420e-3 3.562510929187e-2 4.796819033175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999732780056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786291987098e-1 5.177967696731e-1 4.461279633599e-1 7.599455507668e-1 4.467939618726e-1 5.022264099196e-1 1.765148766680e-1 5.052839576015e-1 4.721691439072e-2 3.345064954848e-2 2.481007544062e-3 3.577277871002e-2 4.749274129140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993243388794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806352555354e-1 5.184373858609e-1 4.484359216223e-1 7.457211376596e-1 4.486842436198e-1 4.989757692999e-1 1.840226904289e-1 5.041513837700e-1 4.697661791192e-2 3.288774152611e-2 4.334248486861e-3 3.272514757640e-2 4.725584549563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014639891488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990576650010e-1 5.055960734477e-1 4.944619003765e-1 7.363792972873e-1 4.480721638800e-1 4.518647341900e-1 2.033691760004e-1 5.144591109364e-1 4.493866479428e-2 2.455253961070e-2 9.804500313906e-3 3.489210053511e-2 4.719196511491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994976871679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764994004290e-1 5.187631833709e-1 4.487195244729e-1 7.425820547713e-1 4.419913797647e-1 5.054972896446e-1 1.915468130443e-1 5.023538015287e-1 4.847934670679e-2 3.546973588220e-2 4.507792123942e-3 3.267877020809e-2 4.588777973142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991662715400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759518945368e-1 5.215095609594e-1 4.404819089374e-1 7.494509214789e-1 4.415559555182e-1 5.064864294739e-1 1.784360122276e-1 5.125991429443e-1 4.772910279587e-2 3.282206406311e-2 2.603300606084e-3 3.390845399945e-2 4.812796785930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998197949082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750010567118e-1 5.205212895562e-1 4.494175560081e-1 7.511712972501e-1 4.374572027849e-1 5.014106762452e-1 1.794152621137e-1 5.145858159439e-1 4.732459149864e-2 3.252548708208e-2 2.546862666352e-3 3.868083959478e-2 4.814001162610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024871228605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065705048662e-1 5.001682406586e-1 4.819987747367e-1 7.687286700281e-1 4.528401285894e-1 4.623537870096e-1 1.828387534360e-1 5.073137234432e-1 4.562549011784e-2 2.587689119932e-2 7.701542569123e-3 3.536180227282e-2 4.749291967775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996506032175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795433891468e-1 5.178713986244e-1 4.489995823984e-1 7.584062698241e-1 4.467245443826e-1 5.001124345731e-1 1.789234913961e-1 5.028197838679e-1 4.681026322016e-2 3.397452516194e-2 2.601024821802e-3 3.234556389280e-2 4.737376086466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995623794330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826975026913e-1 5.164640893897e-1 4.475234120742e-1 7.584328839820e-1 4.489797148793e-1 5.027008581430e-1 1.769069512565e-1 4.995630911838e-1 4.769701572379e-2 3.364219984714e-2 3.216686291223e-3 3.133913678688e-2 4.646025208102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003153050400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838863198430e-1 5.151426507669e-1 4.546886229645e-1 7.519340667420e-1 4.467684262645e-1 4.994735986699e-1 1.794846825521e-1 5.034200533633e-1 4.822278217930e-2 3.311242426400e-2 3.680731795359e-3 3.680449203410e-2 4.653419896056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021899885149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028640063175e-1 5.036632926673e-1 4.916948096227e-1 7.525142200208e-1 4.537546530729e-1 4.548776939747e-1 1.930096619182e-1 5.088730528257e-1 4.487625553413e-2 2.428176611364e-2 8.881867123676e-3 3.523282559537e-2 4.737578036268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995237812794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817044500223e-1 5.164538468176e-1 4.516074905178e-1 7.543518853169e-1 4.462190643489e-1 5.020256707242e-1 1.797668814515e-1 4.986939954548e-1 4.817305581584e-2 3.474041222174e-2 3.356374812155e-3 3.200201429434e-2 4.614267099627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995224510670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837236093267e-1 5.165396191891e-1 4.497634769090e-1 7.640020449671e-1 4.525899514210e-1 4.977638500738e-1 1.696999892220e-1 4.997781600496e-1 4.670926001123e-2 3.276082486795e-2 2.110528088963e-3 3.236170415019e-2 4.742149239297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993251880438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791977238048e-1 5.185738460241e-1 4.511642974933e-1 7.528668211807e-1 4.494572548016e-1 4.950232030245e-1 1.808520083615e-1 5.022879859367e-1 4.730873555783e-2 3.223297338975e-2 3.917199067538e-3 3.374042886008e-2 4.662940293559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995713281085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803533847218e-1 5.167099623378e-1 4.661463566154e-1 7.458454198007e-1 4.465900253849e-1 4.860601498508e-1 1.915804918043e-1 4.962035869709e-1 4.776942917921e-2 3.384513794736e-2 6.131568419506e-3 3.329143673183e-2 4.518633132013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011669176412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933122646630e-1 5.091665069483e-1 4.785513795255e-1 7.515713722615e-1 4.500492395132e-1 4.633335214111e-1 1.920223606399e-1 5.130161665281e-1 4.501276945196e-2 2.572427667029e-2 7.871485426664e-3 3.412416844652e-2 4.791366492645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996087053725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813832389488e-1 5.169956183611e-1 4.468149425231e-1 7.508130308690e-1 4.538491421136e-1 5.044922646934e-1 1.809655116849e-1 4.960059931474e-1 4.767460504634e-2 3.434346474791e-2 3.813218116866e-3 3.301918869719e-2 4.591683477492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997385711399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815870924672e-1 5.170078592410e-1 4.475456430083e-1 7.686900299405e-1 4.512481541674e-1 5.030445051216e-1 1.696096472724e-1 4.966715067493e-1 4.836856158085e-2 3.365410208132e-2 2.000566598287e-3 3.172541558618e-2 4.623262758421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001503549175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772505563874e-1 5.191830208435e-1 4.554049698111e-1 7.560890252607e-1 4.504937315966e-1 4.907565222271e-1 1.830328373939e-1 5.021910400893e-1 4.603419809704e-2 3.538186030357e-2 3.892553875401e-3 3.398909656169e-2 4.780413672764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003683969801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844337494931e-1 5.147125594314e-1 4.529499703320e-1 7.577197116069e-1 4.546117154160e-1 4.923743996478e-1 1.787364657283e-1 5.013582450279e-1 4.620057225667e-2 3.294849446273e-2 3.779965518191e-3 3.632040380466e-2 4.753771707480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995123223949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776488636790e-1 5.186818417130e-1 4.448637103725e-1 7.506647405081e-1 4.396908482313e-1 5.073879290729e-1 1.816657948572e-1 5.070696477564e-1 4.822061967427e-2 3.414497335345e-2 2.983553979161e-3 3.542190837865e-2 4.667879237310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017131381907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973857246028e-1 5.075364353104e-1 4.397877650189e-1 7.615389791015e-1 4.719015533382e-1 5.123119701941e-1 1.847361291664e-1 4.797537400692e-1 4.826638514086e-2 3.426043127982e-2 5.460697229349e-3 2.697203744880e-2 4.721953400611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985337358307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898284941993e-1 5.870260036649e-1 3.871801050248e-1 5.849449715991e-1 3.895247952114e-1 5.493127526320e-1 2.941522045026e-1 5.201292151392e-1 5.182986986965e-2 5.983272789468e-2 6.094380990494e-2 5.687659359819e-2 5.375581506594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018334835735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941962609702e-1 5.087187841687e-1 4.873608385822e-1 7.449956269175e-1 4.504833965073e-1 4.592368252076e-1 1.981479009590e-1 5.109039983688e-1 4.513012506129e-2 2.437678275764e-2 8.708748095886e-3 3.853326307158e-2 4.754228506674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013382953041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903887267003e-1 5.130973737697e-1 4.696610008684e-1 7.657080379586e-1 4.341930711136e-1 4.761291579324e-1 1.722264033522e-1 5.265426983361e-1 4.696573255062e-2 2.608855742383e-2 4.023669634359e-3 3.873501209914e-2 4.962351130212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978317030954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937946180725e-1 5.865100111278e-1 3.790828588302e-1 5.796646820749e-1 3.956507389104e-1 5.500993733751e-1 2.923514486650e-1 5.210079982160e-1 5.022358687133e-2 6.094827827906e-2 6.400050675080e-2 5.168360929972e-2 5.329932048135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016182977270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957370754755e-1 5.076027795887e-1 4.451333820755e-1 7.565486969006e-1 4.795076799466e-1 5.068833827209e-1 1.912315696753e-1 4.731091688704e-1 4.673342511005e-2 3.394727390469e-2 6.988714162218e-3 2.593309928671e-2 4.682672955240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011951023823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932580697398e-1 5.088262377551e-1 4.622098154112e-1 7.602239404182e-1 4.594168821048e-1 4.961192563686e-1 1.872698871441e-1 4.834586880951e-1 4.832931274315e-2 3.083314076934e-2 7.667810868922e-3 2.875362567540e-2 4.558435672903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995135309818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784819235757e-1 5.188911605337e-1 4.406159046183e-1 7.522997983404e-1 4.537035206636e-1 5.030795899557e-1 1.775760895401e-1 5.053927015168e-1 4.595648929140e-2 3.309062482842e-2 2.918913775833e-3 3.405556144233e-2 4.907303173564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995887726610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798126133699e-1 5.175672993778e-1 4.410813358602e-1 7.540263643160e-1 4.601654847653e-1 5.023790936113e-1 1.791048459537e-1 4.984441255158e-1 4.555263350224e-2 3.329760754909e-2 3.869638777411e-3 3.237050741805e-2 4.821617659322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015027673795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000980108538e-1 5.072643748671e-1 4.618491898545e-1 7.516271661433e-1 4.609059851005e-1 5.082854683579e-1 1.842467675740e-1 4.781674641704e-1 4.969887956554e-2 3.521591373169e-2 5.546758870748e-3 2.725441017680e-2 4.486728452832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038855291617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116692349394e-1 5.036483226282e-1 4.797837295557e-1 7.602564937030e-1 4.991086498634e-1 4.881690722527e-1 1.865775531080e-1 4.492957613830e-1 4.826145253506e-2 2.887395843518e-2 1.310691929334e-2 2.449693212622e-2 4.560721179410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974632961841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973310514326e-1 5.872283203969e-1 4.191102040135e-1 5.491766936373e-1 3.967683246176e-1 5.058146707937e-1 2.886466190275e-1 5.548290137100e-1 4.975812367994e-2 4.263905431679e-2 7.158080757579e-2 6.406128370077e-2 4.768879493845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996838704841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974332520931e-1 5.829846671174e-1 3.757718944654e-1 6.081009864177e-1 4.071557848209e-1 5.116567462073e-1 2.881694269303e-1 5.403440389382e-1 6.111231060101e-2 6.635721203837e-2 5.017209572373e-2 5.760421217943e-2 4.997607730800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024025953947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016939390225e-1 5.056955612441e-1 4.600472251829e-1 7.602310685052e-1 4.553252717078e-1 5.067010167403e-1 1.779608889864e-1 4.914578190474e-1 4.957745831959e-2 3.462643280282e-2 3.301086303668e-3 3.000716575630e-2 4.740102032833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990626384558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006224002464e-1 5.800920943092e-1 4.082390072906e-1 5.951816645947e-1 3.771336291883e-1 5.325905515756e-1 2.962620386388e-1 5.218527929339e-1 5.274428545168e-2 5.463072805143e-2 5.739875782118e-2 6.015518350682e-2 5.372325094919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980212028182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900941154942e-1 5.875323478772e-1 3.827081522223e-1 5.542124139966e-1 4.237399111734e-1 5.427937001499e-1 3.064466921156e-1 5.075726234746e-1 4.655400687315e-2 6.494366621675e-2 6.884325792651e-2 5.092510639020e-2 5.384603427180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019914348538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010395520732e-1 5.050289360847e-1 4.622233446811e-1 7.689069324674e-1 4.532477750654e-1 4.796796989932e-1 1.776191492668e-1 5.096013133759e-1 4.636371012629e-2 2.703213204439e-2 4.915109464932e-3 3.519682826720e-2 4.905986662729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994875078965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792991057786e-1 5.170871201693e-1 4.571287397200e-1 7.528995391705e-1 4.419403178178e-1 4.946050039044e-1 1.810759301324e-1 5.060621949749e-1 4.751849703565e-2 3.061544896892e-2 3.702476812139e-3 3.645412595188e-2 4.648657852855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977901909857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889511952784e-1 5.894965590517e-1 3.899252813417e-1 5.548925359039e-1 4.191426484958e-1 5.459544475909e-1 2.952028195507e-1 5.160442822937e-1 4.686255050325e-2 6.020024090616e-2 6.935903709948e-2 4.943078107598e-2 5.243953076494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999007100458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026316789512e-1 5.785271228825e-1 3.985422583643e-1 6.031162800035e-1 3.960926379482e-1 5.328979900276e-1 2.925141160953e-1 5.123534348737e-1 5.212815845278e-2 5.885324935492e-2 5.587159280713e-2 5.940272474117e-2 5.607585595601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018837730080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022999252779e-1 5.034891716986e-1 4.903484251701e-1 7.562640392603e-1 4.507573108136e-1 4.528242910085e-1 1.893161110498e-1 5.130320706410e-1 4.530675245868e-2 2.498767444430e-2 7.300832420584e-3 3.523325959732e-2 4.767786623977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995364469997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851961935448e-1 5.154472205450e-1 4.527556136610e-1 7.525131252742e-1 4.490898844220e-1 4.946843326698e-1 1.794284755222e-1 5.035247158013e-1 4.671376673299e-2 3.170249144914e-2 3.872577364775e-3 3.352314848783e-2 4.691292452224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973520251548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851369582544e-1 5.924512086977e-1 4.026886972494e-1 5.567935101930e-1 3.932464228306e-1 5.402832484220e-1 2.976966311112e-1 5.271170476306e-1 4.829864738570e-2 5.724995231133e-2 6.835077659089e-2 5.324771335972e-2 5.095943751086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027747967868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018224344005e-1 5.084036792139e-1 4.340294007241e-1 7.722973426396e-1 5.071144245984e-1 5.198514232819e-1 1.736219924795e-1 4.506611683231e-1 4.892350226879e-2 3.213656530233e-2 9.386859285445e-3 2.316409255351e-2 4.633508279653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995076172598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785069367904e-1 5.176422277099e-1 4.562583701205e-1 7.462678898330e-1 4.399289219237e-1 5.060210062104e-1 1.854546951674e-1 4.985350135161e-1 4.983847550258e-2 3.595041355606e-2 3.027589086688e-3 3.234012049602e-2 4.530451268577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990140786419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779133498078e-1 5.187631032719e-1 4.488330443626e-1 7.514838860591e-1 4.435893364922e-1 5.031453832872e-1 1.779357760127e-1 5.050696953955e-1 4.756558521617e-2 3.309540175477e-2 3.137402349882e-3 3.316995471605e-2 4.643886769368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035549178407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188432731879e-1 4.966206754263e-1 4.784872879367e-1 7.464744243890e-1 4.849322461681e-1 4.833548304732e-1 2.040919141517e-1 4.633868772174e-1 4.774762591636e-2 2.576182439436e-2 1.380741974245e-2 2.766550966869e-2 4.437526973465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984757760301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826908691772e-1 5.885007302158e-1 3.888023309059e-1 5.868383495158e-1 3.938965982902e-1 5.373107739195e-1 3.025141591095e-1 5.153052009449e-1 5.072937521422e-2 6.287254315382e-2 5.798991518694e-2 5.952434590979e-2 5.778256875746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022021750906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047114669426e-1 5.033905181785e-1 4.720136845007e-1 7.626706331296e-1 4.585816745152e-1 4.700933794481e-1 1.829916287315e-1 5.055950779447e-1 4.588796063450e-2 2.680607861847e-2 5.609392808008e-3 3.503579522952e-2 4.863446022470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016908718344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995131337263e-1 5.050982977729e-1 4.682152291207e-1 7.526016073491e-1 4.486813022579e-1 4.912005367495e-1 1.945300926328e-1 4.950611888033e-1 4.783599827473e-2 3.039748029023e-2 6.657088204859e-3 3.140182448216e-2 4.571493867954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011580389295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924755537011e-1 5.091132984038e-1 4.615305558258e-1 7.518520729267e-1 4.487620441862e-1 4.926109296773e-1 1.971928619584e-1 4.946017761886e-1 4.787562282489e-2 3.032197237931e-2 7.824140084868e-3 3.134999874727e-2 4.606956239054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992792553004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994836884989e-1 5.790820305706e-1 4.071144690471e-1 5.805232068746e-1 4.005022502870e-1 4.720301431166e-1 3.026408861096e-1 5.639605498511e-1 5.291020760253e-2 4.817204258789e-2 6.824565444100e-2 6.682033190490e-2 5.130709211232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995899104268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058185032795e-1 5.762796002750e-1 3.967864547144e-1 6.044769970900e-1 4.087788772936e-1 4.722945258760e-1 2.945204552674e-1 5.523406592438e-1 5.622528875522e-2 5.473889233214e-2 5.974155803723e-2 6.279105451284e-2 5.110623759078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008745690230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934763393326e-1 5.088914310637e-1 4.590052780050e-1 7.523401451979e-1 4.464831584326e-1 4.967396334683e-1 1.946225995238e-1 4.932585380588e-1 4.838454827765e-2 3.232162260825e-2 6.357693857409e-3 3.108627691781e-2 4.577842548642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013870897396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885387688112e-1 5.134163292195e-1 4.680381486587e-1 7.548153728304e-1 4.443285499364e-1 4.781583474273e-1 1.843806980300e-1 5.200733617305e-1 4.593739259145e-2 2.598684103992e-2 5.426310667982e-3 3.575538769635e-2 4.901538875608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998485165926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768083273184e-1 5.198158177702e-1 4.329939939261e-1 7.553459764444e-1 4.493199780239e-1 5.104782530290e-1 1.802313482581e-1 5.059570168339e-1 4.712967990268e-2 3.390169769284e-2 2.996810858690e-3 3.501392480946e-2 4.849234105792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995349235747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765509474771e-1 5.201223893868e-1 4.484444225318e-1 7.529507974355e-1 4.440121281850e-1 4.981961001523e-1 1.805352346043e-1 5.075771036137e-1 4.655845428874e-2 3.362732344850e-2 3.544541635398e-3 3.477735620941e-2 4.845243677864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017243482911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971514939932e-1 5.068634275022e-1 4.655927320268e-1 7.628667959731e-1 4.469539837975e-1 4.795860511062e-1 1.820310408326e-1 5.146854447337e-1 4.600779751394e-2 2.670308054328e-2 5.194182315111e-3 3.489348011514e-2 4.871397245787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994504941480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771881449142e-1 5.198659991092e-1 4.464449959855e-1 7.528835673196e-1 4.438929875567e-1 5.072383263569e-1 1.777205109865e-1 5.043645507594e-1 4.825972423969e-2 3.409716930540e-2 2.446266928934e-3 3.328732731644e-2 4.681537070164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993447211420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761260020215e-1 5.196201772647e-1 4.458728314735e-1 7.512459870358e-1 4.386177407022e-1 5.036946776192e-1 1.803883652583e-1 5.128276396478e-1 4.753729754049e-2 3.332995661696e-2 2.801107432648e-3 3.387590919067e-2 4.750951961592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997656212840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786976118356e-1 5.176627408623e-1 4.483702511977e-1 7.611815732469e-1 4.446722455200e-1 5.017482279765e-1 1.754012148633e-1 5.054275816945e-1 4.695507245407e-2 3.314423796064e-2 2.358569367379e-3 3.466868312213e-2 4.736820273930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997364085061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811232205286e-1 5.171862358139e-1 4.449440850888e-1 7.618908066595e-1 4.433309765182e-1 5.063588464748e-1 1.710714973704e-1 5.079345512689e-1 4.684943608212e-2 3.274463953951e-2 1.682187557403e-3 3.434281521113e-2 4.790478694759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020470297049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996430199831e-1 5.054027687181e-1 4.671938673116e-1 7.608996168837e-1 4.600662475629e-1 5.008998896906e-1 1.819881883740e-1 4.804193324956e-1 4.957227327073e-2 3.487753008071e-2 5.712139125543e-3 2.841392675285e-2 4.538149679971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993576271907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777501112758e-1 5.180474178053e-1 4.359587519095e-1 7.522217153526e-1 4.564843728208e-1 5.118830464217e-1 1.814795446848e-1 4.953243237775e-1 4.702322475178e-2 3.587778501270e-2 3.342499596597e-3 3.100450950462e-2 4.717896899350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017730565873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004180558527e-1 5.051227652080e-1 4.542699117677e-1 7.497954402517e-1 4.843734302047e-1 5.060402564865e-1 1.920073387830e-1 4.647008096496e-1 4.747279842732e-2 3.308989225359e-2 7.501105734149e-3 2.726665373791e-2 4.567210751600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997103520268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018441014253e-1 5.797223360891e-1 3.884212734543e-1 6.103086658474e-1 3.961972888334e-1 5.091449803881e-1 2.916598117225e-1 5.384289599856e-1 6.077384908660e-2 6.530144778997e-2 5.181359312880e-2 5.325444376564e-2 5.023276875143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014747927085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951600051352e-1 5.097657154548e-1 4.629722703820e-1 7.494414903515e-1 4.654062061385e-1 5.011244574914e-1 1.880086697183e-1 4.808873921123e-1 4.786772714541e-2 3.379219211742e-2 6.810369200772e-3 2.713364476273e-2 4.637778707476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984247364846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934556660995e-1 5.840210467545e-1 4.083658102511e-1 5.761031812336e-1 3.981985373280e-1 5.042830705882e-1 2.922724423503e-1 5.478373548235e-1 5.429626651193e-2 5.326441983828e-2 6.299014341843e-2 6.222651206595e-2 4.693291358302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995891982196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054749128668e-1 5.780651698680e-1 4.136912275953e-1 5.918122605762e-1 3.963453386636e-1 5.028444344180e-1 2.915762239120e-1 5.377828546956e-1 5.592848351940e-2 5.727093931981e-2 6.033759628548e-2 5.705072982800e-2 4.771181064749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017896463545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013075734091e-1 5.038774913081e-1 4.612895928943e-1 7.497474068406e-1 4.868908570323e-1 4.984632782209e-1 1.944127201225e-1 4.616605796074e-1 4.698338800808e-2 3.186858550300e-2 8.651302843492e-3 2.749285243548e-2 4.525083532030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994122808709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834175557720e-1 5.163019365821e-1 4.512412249454e-1 7.575976726070e-1 4.448543900841e-1 5.001536723410e-1 1.743238050816e-1 5.057373540282e-1 4.712725685258e-2 3.121559738678e-2 2.809008026101e-3 3.227447198470e-2 4.706886301783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993350356751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796209865285e-1 5.177410900800e-1 4.379698821011e-1 7.525177945594e-1 4.516685984960e-1 5.065098497821e-1 1.809544325702e-1 5.028419783816e-1 4.604994019672e-2 3.292906152117e-2 3.318382485648e-3 3.275209222966e-2 4.847626781898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994784563235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809615201080e-1 5.179457440211e-1 4.419900796923e-1 7.522132206086e-1 4.547387077999e-1 5.032803328134e-1 1.781769247584e-1 5.016798986734e-1 4.576557821830e-2 3.322511200874e-2 3.328928918923e-3 3.271136641371e-2 4.876714920075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994568800972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796573630682e-1 5.178604609050e-1 4.494877227280e-1 7.555378886960e-1 4.443546478348e-1 5.055695161782e-1 1.767087967907e-1 5.011825773787e-1 4.813400028026e-2 3.366002957474e-2 2.691779659523e-3 3.322168828166e-2 4.650232959644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994342661837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836958811109e-1 5.159773085027e-1 4.502688497627e-1 7.606046411235e-1 4.457023255764e-1 4.976230663603e-1 1.727105212293e-1 5.065421993393e-1 4.657371184783e-2 3.202616705744e-2 2.385462784152e-3 3.260374271775e-2 4.762878442485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995428395754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819029363031e-1 5.168908356738e-1 4.452257944976e-1 7.603098310338e-1 4.492435133521e-1 5.064396249693e-1 1.721218462143e-1 5.023758187715e-1 4.753227510106e-2 3.232379996336e-2 1.839864607471e-3 3.209020097998e-2 4.713205428719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994872196996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804470515171e-1 5.170232076530e-1 4.490516177655e-1 7.575131654242e-1 4.468094497931e-1 5.026005753849e-1 1.767624599927e-1 5.013330940884e-1 4.773661299428e-2 3.294831573015e-2 2.425151840204e-3 3.361315404261e-2 4.660834077008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018575365619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986969401877e-1 5.074229726385e-1 4.788250461208e-1 7.576131337092e-1 4.505010198521e-1 4.663803903489e-1 1.834182504287e-1 5.137794627001e-1 4.538973020878e-2 2.538370937984e-2 5.546659354226e-3 3.660355819748e-2 4.901449249277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997215654489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784318093963e-1 5.184277442642e-1 4.451992359063e-1 7.545140683420e-1 4.479931487596e-1 5.063352223629e-1 1.788399586080e-1 5.028461219780e-1 4.817276183514e-2 3.352617498166e-2 2.707549675079e-3 3.370155629652e-2 4.652030208328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995410938373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816316211732e-1 5.167066038823e-1 4.497674875084e-1 7.589792529557e-1 4.432416470265e-1 5.025075315201e-1 1.751857732263e-1 5.035711385361e-1 4.803049763403e-2 3.374723640171e-2 2.416384298616e-3 3.306968500797e-2 4.655607920251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019646745492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986829390091e-1 5.071267999859e-1 4.509075565663e-1 7.598081394943e-1 4.813429022376e-1 5.019783200599e-1 1.834043565345e-1 4.748721945850e-1 4.738806932303e-2 3.359738466322e-2 5.782403281578e-3 2.780367610297e-2 4.695200364843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993083695605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983363214263e-1 5.834828280206e-1 3.915196012502e-1 5.880804973199e-1 4.079502810843e-1 5.380211823929e-1 2.907904347650e-1 5.119118886401e-1 4.932862345947e-2 6.256949433186e-2 5.981944715848e-2 5.635462341737e-2 5.491847233804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996613919612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762171508792e-1 5.192826428248e-1 4.500017462491e-1 7.570010246493e-1 4.432523052128e-1 4.987776357031e-1 1.805083734601e-1 5.054972554735e-1 4.752062702307e-2 3.375106075339e-2 2.592029159982e-3 3.514584111455e-2 4.706622710863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008088629066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885968003549e-1 5.140023552781e-1 4.695114599319e-1 7.565382284207e-1 4.420618714643e-1 4.718857848059e-1 1.818568599954e-1 5.220461858355e-1 4.590913988115e-2 2.550015980980e-2 5.544545519939e-3 3.540632746417e-2 4.922891030390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974913326079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936490328665e-1 5.878868565744e-1 3.944631148358e-1 5.807979953830e-1 3.850935436609e-1 5.467901056981e-1 2.813221908779e-1 5.265580426545e-1 5.048959394683e-2 5.662850785320e-2 6.212852153380e-2 5.750909005428e-2 5.159673014027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036621722407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159217489051e-1 4.976499578362e-1 4.750648493322e-1 7.712417811462e-1 4.716495892468e-1 4.698426932190e-1 1.806358907082e-1 4.946485265278e-1 4.626764804229e-2 2.681598681465e-2 9.059929534099e-3 2.941902848170e-2 4.840409261279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020864489427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956699549972e-1 5.087477672603e-1 4.477747386013e-1 7.687954352263e-1 4.682901124494e-1 5.005318243185e-1 1.753231902942e-1 4.901810759748e-1 4.727123279153e-2 3.617520878846e-2 4.948504446987e-3 2.923304507859e-2 4.792239919924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006299594957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829139971196e-1 5.139940842742e-1 4.444763455324e-1 7.744503714587e-1 4.542358265361e-1 4.994806349222e-1 1.717695674426e-1 4.991082757901e-1 4.664932087924e-2 3.432745408704e-2 1.653519229008e-3 3.558009312892e-2 4.766010455685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999842623326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794670285752e-1 5.166588149064e-1 4.477596578474e-1 7.530030349812e-1 4.545713533026e-1 4.981603932095e-1 1.827120489192e-1 4.995628296781e-1 4.664997903582e-2 3.510587002466e-2 2.956949756605e-3 3.574582854302e-2 4.748883454644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992737124449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776238084178e-1 5.196768412184e-1 4.462309058318e-1 7.513601441664e-1 4.438411246174e-1 5.083854346868e-1 1.792444654898e-1 5.006133293134e-1 4.916279573448e-2 3.377382801903e-2 2.496356121634e-3 3.418312231614e-2 4.614496851541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985620795532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906926577418e-1 5.860832537385e-1 3.848194242963e-1 5.914960924963e-1 3.935587108699e-1 5.464204909253e-1 2.896638831166e-1 5.201048841157e-1 5.032216636189e-2 6.208384784282e-2 5.938166413471e-2 5.589211569924e-2 5.510160419266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981052214737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954893746334e-1 5.852173119065e-1 3.950734391816e-1 5.804912429969e-1 3.924424230887e-1 5.435522961128e-1 2.891794350791e-1 5.199279416954e-1 5.046318749018e-2 5.796652189210e-2 6.387369058268e-2 5.587683042151e-2 5.149851965634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014291646782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933031452652e-1 5.108311438391e-1 4.768032919010e-1 7.593741539151e-1 4.468321815834e-1 4.654161254062e-1 1.830712584199e-1 5.177929804291e-1 4.587238475848e-2 2.509675464217e-2 5.935491134123e-3 3.527355135080e-2 4.868918413781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996583118654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803107440566e-1 5.173065323444e-1 4.481642554965e-1 7.554994632643e-1 4.476676490346e-1 5.028602441123e-1 1.780547165812e-1 5.028955460905e-1 4.779035359189e-2 3.308447229914e-2 2.526329839647e-3 3.376984178303e-2 4.665297016005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997267947621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790584757512e-1 5.186121064988e-1 4.414750085142e-1 7.565996830177e-1 4.440591198632e-1 5.079184796695e-1 1.763486439947e-1 5.092885760547e-1 4.715097444587e-2 3.293488731549e-2 2.057109134363e-3 3.338812743592e-2 4.837675592577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011406928189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918346865961e-1 5.108124561654e-1 4.432754788745e-1 7.531192886713e-1 4.741549703506e-1 5.108354464580e-1 1.849336986028e-1 4.813478395676e-1 4.771612253865e-2 3.319806083131e-2 5.653181503862e-3 2.771890122371e-2 4.680679680567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995075895481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798571022795e-1 5.179306456069e-1 4.503552521662e-1 7.544975914285e-1 4.408824391006e-1 5.062073841608e-1 1.769998331298e-1 5.040235620938e-1 4.835727707586e-2 3.343068732118e-2 2.702932506570e-3 3.334809260111e-2 4.648309601052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994239583693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836889763669e-1 5.167047772434e-1 4.425677085396e-1 7.502653501286e-1 4.568490138296e-1 5.009732976804e-1 1.801169525996e-1 4.999120280546e-1 4.542836716183e-2 3.288077173265e-2 3.904880413417e-3 3.241734893912e-2 4.853011100301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976718177897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940825606373e-1 5.862201492269e-1 4.318309573672e-1 5.479033669427e-1 3.883244547094e-1 4.958121832585e-1 2.974072873755e-1 5.579354952725e-1 5.000279966310e-2 4.350102608945e-2 7.259043801083e-2 6.457506578891e-2 4.653239355427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018072092915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928536884266e-1 5.119327727693e-1 4.663978687244e-1 7.553549123144e-1 4.694382653710e-1 4.960493304051e-1 1.846071446620e-1 4.798523381944e-1 4.743419097713e-2 3.222838606951e-2 7.284340788561e-3 2.781651119369e-2 4.682234301889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998472798013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774814771869e-1 5.194269215403e-1 4.459804948787e-1 7.589374151263e-1 4.446455460167e-1 5.052023008134e-1 1.756152835110e-1 5.069602940017e-1 4.769990650728e-2 3.426631517464e-2 2.066384387284e-3 3.262997744340e-2 4.756048142499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001987496075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815323565640e-1 5.154488283014e-1 4.528899351456e-1 7.612164068797e-1 4.430934873701e-1 5.003590665362e-1 1.799651426577e-1 5.029941297284e-1 4.775527287506e-2 3.425681040005e-2 3.133666841664e-3 3.310029973028e-2 4.624209304452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995367676021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791315196194e-1 5.175484513978e-1 4.422343409521e-1 7.534103772164e-1 4.535783999166e-1 5.062283947055e-1 1.805542407447e-1 4.972222786038e-1 4.736486115585e-2 3.525799742197e-2 3.303417995459e-3 3.264928873301e-2 4.688410755865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019921917359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967438567429e-1 5.067898119153e-1 4.638675795373e-1 7.701423781868e-1 4.508498935420e-1 5.024929424163e-1 1.776626073033e-1 4.881177572350e-1 4.957064162123e-2 3.336220624326e-2 5.547854761316e-3 2.898495381760e-2 4.578943403665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002148150344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833933086787e-1 5.158593458614e-1 4.535518814290e-1 7.634205022349e-1 4.410555791483e-1 5.060365131141e-1 1.714181474852e-1 5.015481788594e-1 4.947682660845e-2 3.666292548077e-2 1.688296754652e-3 3.261594657023e-2 4.542069811925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997372783333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770380020257e-1 5.190061785853e-1 4.490317372555e-1 7.570377095563e-1 4.482535789544e-1 4.989569265898e-1 1.769089177025e-1 5.059437221978e-1 4.666510290922e-2 3.506514566556e-2 2.792309876655e-3 3.293324847647e-2 4.774020353804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015954089859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920610627003e-1 5.109111411975e-1 4.468978925545e-1 7.579161739052e-1 4.794526410798e-1 5.077802159165e-1 1.826818732751e-1 4.767224749001e-1 4.776510719601e-2 3.386446851704e-2 5.850328643926e-3 2.701783194641e-2 4.703287802688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998985385226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815062823087e-1 5.170397040640e-1 4.449563858908e-1 7.629744264424e-1 4.495578833722e-1 5.021132900417e-1 1.736358281439e-1 5.036224522314e-1 4.669264115814e-2 3.347234851219e-2 1.887130190644e-3 3.341523354357e-2 4.811177932607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998071112589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833180902850e-1 5.152672161133e-1 4.436642320206e-1 7.641512591326e-1 4.520433621189e-1 5.026061080276e-1 1.725467963529e-1 5.022206273625e-1 4.668350553974e-2 3.300919019340e-2 2.220971884237e-3 3.295611881559e-2 4.738363474230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998041077780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806696449125e-1 5.169353844842e-1 4.470907760923e-1 7.549968233392e-1 4.428329552977e-1 5.034421207487e-1 1.798760962366e-1 5.083901018723e-1 4.748351070520e-2 3.175608518333e-2 2.894017613569e-3 3.450329561456e-2 4.717026567956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987554054875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940626935470e-1 5.852311982729e-1 3.976580906875e-1 5.946414104937e-1 3.829230483015e-1 5.402312100431e-1 2.876726819624e-1 5.228237143047e-1 5.148124277156e-2 5.873269807339e-2 5.770191626238e-2 6.035927264886e-2 5.403487750564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975301354831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948301301874e-1 5.861451800622e-1 3.785733647672e-1 5.799751881050e-1 4.021396965322e-1 5.515646616722e-1 2.837835297772e-1 5.214104199627e-1 4.834904104438e-2 6.109994669469e-2 6.402675885666e-2 5.068686486440e-2 5.271657230426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014992846117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918659791073e-1 5.102703758189e-1 4.618525783230e-1 7.683531717046e-1 4.490244224577e-1 4.802567586340e-1 1.760927883034e-1 5.164561981462e-1 4.643845071645e-2 2.645279427618e-2 4.143889010680e-3 3.434384910878e-2 4.944159051015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996081164078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762747341687e-1 5.191219095861e-1 4.517111914164e-1 7.518553129896e-1 4.426432086494e-1 4.989700706906e-1 1.808296088200e-1 5.080427832108e-1 4.737984325376e-2 3.484200668441e-2 2.868662548868e-3 3.459455370141e-2 4.694727835793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021898979811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996970015788e-1 5.063652336905e-1 4.616717906261e-1 7.657851581948e-1 4.568390515020e-1 4.800248163580e-1 1.765931450871e-1 5.112638224788e-1 4.624048734883e-2 2.675080698406e-2 3.793679088210e-3 3.692686281050e-2 4.994712406311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016152007933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967160291554e-1 5.084430402102e-1 4.425405191946e-1 7.666227920869e-1 4.685669658503e-1 5.109184374304e-1 1.753639546553e-1 4.847600340195e-1 4.885398583898e-2 3.349916058580e-2 3.486993500782e-3 2.938397467037e-2 4.699612073472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997944626909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788121828578e-1 5.177156082358e-1 4.497540592290e-1 7.613745298762e-1 4.398851620017e-1 5.051619871085e-1 1.763729659038e-1 5.048127964708e-1 4.848837802450e-2 3.433205306822e-2 2.170706536649e-3 3.290175964413e-2 4.616243795236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997898168001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787547030575e-1 5.179514530399e-1 4.404700810665e-1 7.627557381222e-1 4.478684007418e-1 5.055087123926e-1 1.724329465631e-1 5.081981820907e-1 4.682599607866e-2 3.462886022023e-2 1.696159267472e-3 3.269300238963e-2 4.811393297043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985603437503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863442785559e-1 5.866230181320e-1 4.016285050934e-1 5.876973853163e-1 3.839383863262e-1 5.353762506328e-1 2.980082096743e-1 5.208496546670e-1 5.173256553713e-2 5.969880125788e-2 5.938624332353e-2 6.016538829196e-2 5.415475069445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014084428329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965107863721e-1 5.078284689910e-1 4.508443288884e-1 7.546349177959e-1 4.666354449305e-1 5.031519868488e-1 1.841787431071e-1 4.875648287651e-1 4.751069433728e-2 3.303736626570e-2 5.178237640911e-3 2.946068502849e-2 4.754793935819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992568148099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770663562114e-1 5.196482720984e-1 4.419352261311e-1 7.538109294399e-1 4.442729521228e-1 5.086202215579e-1 1.782702295555e-1 5.056283481908e-1 4.805177526244e-2 3.328327025978e-2 2.550817541680e-3 3.266463892329e-2 4.676511080447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993063672163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765734776665e-1 5.187514398254e-1 4.509255760844e-1 7.530777871468e-1 4.360863594737e-1 5.013321387604e-1 1.808605866371e-1 5.121672572560e-1 4.782745126788e-2 3.234240416116e-2 2.800067152726e-3 3.350536269866e-2 4.681376403211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017252634534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973872110630e-1 5.075694082480e-1 4.464682387259e-1 7.524113094067e-1 4.809912153828e-1 5.070016106507e-1 1.889702605751e-1 4.751110394520e-1 4.717646772888e-2 3.371895007908e-2 7.061370455942e-3 2.651827106695e-2 4.686728169926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977442555926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891356345203e-1 5.867038383483e-1 3.831754052862e-1 5.690746417298e-1 4.097648257298e-1 5.479594502943e-1 2.976107593300e-1 5.144906214260e-1 4.840483719311e-2 6.149996357419e-2 6.645095588427e-2 5.144696803872e-2 5.172465457132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015092360778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932296042980e-1 5.102067404160e-1 4.640350648877e-1 7.604498052338e-1 4.456023507622e-1 4.812116486979e-1 1.789819975765e-1 5.192348034718e-1 4.656075466305e-2 2.633699506807e-2 4.764680929186e-3 3.559662692968e-2 4.888128784368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997283935519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794937975981e-1 5.183578213787e-1 4.429707968630e-1 7.561594544794e-1 4.420005570926e-1 5.069928651992e-1 1.792522170469e-1 5.055969698081e-1 4.819391892646e-2 3.326608120793e-2 2.837640483105e-3 3.501209977619e-2 4.714971565900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994219699305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794383803754e-1 5.182104721698e-1 4.454255495790e-1 7.603435161636e-1 4.489021254143e-1 5.058114562100e-1 1.724041028424e-1 5.025040353101e-1 4.742253217415e-2 3.228002459816e-2 1.988887191855e-3 3.240851121564e-2 4.708010606009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999777889695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823006024689e-1 5.163469268414e-1 4.512848541512e-1 7.564200019929e-1 4.482466971398e-1 4.981090368200e-1 1.798584942970e-1 5.037959894361e-1 4.659514732143e-2 3.233477976702e-2 3.326195355396e-3 3.346721085576e-2 4.769195324856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999318829202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828289586950e-1 5.155510815917e-1 4.548436047306e-1 7.543639496827e-1 4.438690122897e-1 4.945791493115e-1 1.808879169540e-1 5.070067130572e-1 4.717369038035e-2 3.212906955718e-2 3.942839649697e-3 3.510862327631e-2 4.703422002650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017852325282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987539232106e-1 5.061554041310e-1 4.884299808062e-1 7.449314903436e-1 4.497734790744e-1 4.558891910061e-1 1.956218404285e-1 5.168696434528e-1 4.486065653334e-2 2.444123041849e-2 8.152804539095e-3 3.616623767229e-2 4.780644366608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992285119640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802486215658e-1 5.179334191220e-1 4.409322945448e-1 7.507529633587e-1 4.486877110916e-1 5.031805921387e-1 1.789979887631e-1 5.066976382019e-1 4.593349307779e-2 3.263261577054e-2 2.814924361071e-3 3.439473140584e-2 4.907812623818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995504973058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815410487185e-1 5.171820297156e-1 4.500172971325e-1 7.609614257056e-1 4.441077178646e-1 5.024816300038e-1 1.720194817158e-1 5.055809681124e-1 4.762239926203e-2 3.189625677573e-2 2.211692019340e-3 3.295410187731e-2 4.692892415441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997781046407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831352329968e-1 5.152121135551e-1 4.547752298768e-1 7.560752927810e-1 4.483745654119e-1 4.965845329309e-1 1.798134638166e-1 5.005431022775e-1 4.743519743915e-2 3.144827198033e-2 3.885230008712e-3 3.431577213475e-2 4.618304119770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997099103342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835138441727e-1 5.157209037388e-1 4.485018087036e-1 7.560719202870e-1 4.473458172823e-1 4.996276487030e-1 1.788733849008e-1 5.054751659870e-1 4.681922438092e-2 3.095792778678e-2 3.792532448863e-3 3.321996458277e-2 4.717896036740e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998322146506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215255930411e0 4.003812940668e-1 1.176804023747e0 1.140100783258e0 1.872344819182e0 1.401858191541e-1 7.548158936000e-2 -6.993243845755e-2 5.268023488492e-3 1.666648088609e-2 1.256107293078e-2 9.568125495424e-3 3.636622983457e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993671842065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216776109188e0 3.991843835583e-1 1.694945689294e0 1.130640600738e0 1.354925517503e0 -1.461749851198e-2 7.449358654251e-2 8.980989033180e-2 4.058227598378e-3 1.119613292676e-2 1.263833687961e-2 1.474181768857e-2 4.879048327495e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980799293323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197017272499e0 4.108768501936e-1 1.696318781950e0 1.127563960905e0 1.339161505086e0 -1.146261949589e-2 7.642172926642e-2 9.710082048096e-2 3.897355391642e-3 1.142759636646e-2 1.285068375690e-2 1.505090480543e-2 4.574452117591e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991531276358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205439697794e0 4.057483854384e-1 1.162509556696e0 1.141918441523e0 1.873142343829e0 1.456843076942e-1 7.711959071945e-2 -6.798946440963e-2 5.074481562131e-3 1.727264455186e-2 1.243854065951e-2 9.785485806183e-3 3.387264493533e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995354599352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226206134667e0 3.945634740685e-1 1.695788056354e0 1.136816588256e0 1.346176306567e0 -1.488725362032e-2 7.523526734095e-2 8.838933717781e-2 4.000902632080e-3 1.108790134178e-2 1.252383912093e-2 1.469678359776e-2 4.757261848786e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987538184243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206131564866e0 4.050484680152e-1 1.690534870556e0 1.129584104699e0 1.347037233099e0 -1.076597447037e-2 7.627652761066e-2 9.565499844376e-2 4.205503622095e-3 1.125830397833e-2 1.290196797531e-2 1.482208660112e-2 4.848529246857e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997418510999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231159984647e0 3.923287648616e-1 1.172059291426e0 1.144076064854e0 1.867268853761e0 1.383684268939e-1 7.322364922720e-2 -6.783382911457e-2 5.071848465979e-3 1.613046610583e-2 1.269061787895e-2 9.025088589453e-3 3.849283401793e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991227455737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214665551392e0 4.026579642681e-1 1.661910993994e0 1.125326428403e0 1.387938632887e0 -5.202858589454e-3 7.660714347025e-2 7.940932974350e-2 3.775996117363e-3 1.143925368619e-2 1.251720770552e-2 1.540751688915e-2 4.774295768900e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950458587030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158445768277e0 4.319553084828e-1 1.120387003421e0 1.113448325338e0 1.840603297296e0 1.908753951791e-1 8.783589474930e-2 -4.480454400789e-2 5.349804033345e-3 1.742245108032e-2 1.516716620075e-2 9.550935719551e-3 4.221781261069e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984660161913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204806000989e0 4.074881419095e-1 1.668311812914e0 1.128854125429e0 1.363609603317e0 -4.759039816608e-3 7.900152669792e-2 8.889598873688e-2 4.050002134021e-3 1.138825872995e-2 1.249783448860e-2 1.550807332044e-2 5.007833063592e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982667337701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207261124995e0 4.062145167862e-1 1.678268731870e0 1.120454621398e0 1.369861202082e0 -7.875164051289e-3 7.632922457613e-2 8.477879214761e-2 3.833956336165e-3 1.138318193487e-2 1.254140007176e-2 1.507566115757e-2 4.540088397167e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981700665525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200832975931e0 4.087779427351e-1 1.707427189362e0 1.115447313320e0 1.332987594098e0 -1.244575882803e-2 7.826992423611e-2 1.019064521942e-1 4.151936908179e-3 1.123311903863e-2 1.313926442576e-2 1.505622830028e-2 4.916483803871e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968857097422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185337413706e0 4.184130652916e-1 1.673579049859e0 1.118187537521e0 1.344057285159e0 -2.797260912442e-3 8.014625519277e-2 1.032446688689e-1 4.074672680242e-3 1.162909259340e-2 1.309833323200e-2 1.520450699067e-2 4.682477239198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965402183300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175732127701e0 4.229757752701e-1 1.677456361618e0 1.113395858020e0 1.336918341560e0 -3.937366146576e-4 8.087096464069e-2 1.092573931483e-1 4.047246278210e-3 1.152970234752e-2 1.368852535206e-2 1.517984057356e-2 4.743783405027e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002890752210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235153506876e0 3.898786345183e-1 1.692223716439e0 1.149714877257e0 1.357196672295e0 -1.708353845776e-2 7.049175789280e-2 7.904369917717e-2 3.908999449380e-3 1.098512226623e-2 1.216004547380e-2 1.440876260983e-2 4.808496413389e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978870142092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200451038925e0 4.087894670896e-1 1.154228975605e0 1.127145882431e0 1.853066495026e0 1.603763713332e-1 8.037596727878e-2 -5.471863003465e-2 5.316311783242e-3 1.687074882611e-2 1.361982892505e-2 9.212586212393e-3 4.135098691907e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985056022516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210128973558e0 4.035697132832e-1 1.171215171201e0 1.130323697290e0 1.854025633150e0 1.525161281061e-1 7.598371682586e-2 -6.089223846973e-2 5.279823745821e-3 1.644547428489e-2 1.324799914633e-2 9.221993165320e-3 3.989937229311e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965155484968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175194363803e0 4.228169744138e-1 1.669603218229e0 1.127222033687e0 1.328332275850e0 2.377305759151e-3 8.023073951329e-2 1.099499428801e-1 4.246628569433e-3 1.157933335775e-2 1.364389806280e-2 1.512124339443e-2 4.837527448321e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.226822162774e-2" y3="-9.869255612412e-3" z3="2.199367922768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190070629074e0" y3="6.971061237323e-1" z3="-1.162962944757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154668394397e0" y3="2.143624482107e0" z3="-3.714829359552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.297790218362e-2" y3="2.893184262133e0" z3="3.027512627473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517422408907e0" y3="-1.766479965346e-3" z3="5.195374417856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271339725487e0" y3="6.824119018838e-1" z3="-2.437613527420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276956422269e0" y3="2.197470634201e0" z3="-1.831314141295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517516926216e0" y3="2.873093818513e0" z3="1.239274129610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953131292503e0" y3="1.960170603506e-2" z3="2.009579439027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710887224548e0" y3="7.235015524329e-1" z3="-3.652658939637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688959037655e0" y3="2.148332074397e0" z3="-4.374953882896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911415596331e0" y3="2.894723138622e0" z3="-2.388487070316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379276164533e0" y3="-1.265794259170e-2" z3="-4.425799105193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182013455478e0" y3="6.922576526081e-1" z3="-1.288411348459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217397561543e0" y3="2.145387162998e0" z3="-3.581344476924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405323685749e0" y3="2.875830386947e0" z3="4.613014288903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881532656016e0" y3="-1.587904636639e-2" z3="1.274031508205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651575507759e0" y3="6.870925496019e-1" z3="-2.110098812528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662369010554e0" y3="2.187460165656e0" z3="-6.953813935801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865254688296e0" y3="2.854644745241e0" z3="3.882330480706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230387029752e1" y3="-9.060463893681e-3" z3="2.344058319715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106563175032e1" y3="7.027061808124e-1" z3="2.397117443388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106573896790e1" y3="2.141439138569e0" z3="3.676427936133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227735824728e1" y3="2.864630751995e0" z3="3.852193580070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471692531885e1" y3="1.586546943698e-2" z3="-4.714955089321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351570712828e1" y3="6.943250149132e-1" z3="1.063646827394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346793376120e1" y3="2.150377281595e0" z3="-6.755719950176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474035207948e1" y3="2.905091365911e0" z3="-1.566073354928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724170510325e1" y3="-2.653797275564e-2" z3="-3.722820192348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593244216782e1" y3="7.391168874153e-1" z3="-4.171233617856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599120443853e1" y3="2.171218609215e0" z3="-1.689156718209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718881113762e1" y3="2.840530543027e0" z3="-1.007982027088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969424414470e1" y3="2.853642458065e-2" z3="-1.950931880081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846545886436e1" y3="7.411657144560e-1" z3="-1.772036978431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842172822879e1" y3="2.117510381284e0" z3="-1.825067221167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965893422392e1" y3="2.881036442581e0" z3="-3.114286643817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264669489430e-2" y3="4.242571412644e0" z3="3.224479468817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236011169927e0" y3="4.954477300473e0" z3="3.548742642139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230225648273e0" y3="6.380441737086e0" z3="5.281877514962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.411373107548e-5" y3="7.090800747257e0" z3="5.762470165476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496239752962e0" y3="4.274509257098e0" z3="3.554859877965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256036573697e0" y3="4.975527716652e0" z3="4.607805488282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246552217808e0" y3="6.374350842813e0" z3="5.495039125414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478706119200e0" y3="7.110940095589e0" z3="4.227677519628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936106449263e0" y3="4.286784664651e0" z3="1.790420146661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722846360531e0" y3="4.978197751923e0" z3="3.708952305917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731206216579e0" y3="6.401314916657e0" z3="3.459451243834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928329627445e0" y3="7.069762654701e0" z3="9.762221846011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389091133410e0" y3="4.240515984188e0" z3="2.650432449974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152075030261e0" y3="4.960387587582e0" z3="2.453881082464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166439455182e0" y3="6.382323900378e0" z3="1.884575560110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391275838327e0" y3="7.052046789866e0" z3="9.965338647541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845012395999e0" y3="4.256132771996e0" z3="5.533866527684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613801902532e0" y3="4.957187171418e0" z3="4.507573388519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609069170700e0" y3="6.361903428134e0" z3="3.316578959757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850379826427e0" y3="7.053441983382e0" z3="2.928200139794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229590516895e1" y3="4.257248647610e0" z3="5.260537640218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107340014264e1" y3="4.972412044014e0" z3="6.268030210602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105707651298e1" y3="6.393686947908e0" z3="5.052662731324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230535708738e1" y3="7.119090575194e0" z3="4.219915967564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475314843649e1" y3="4.307787479772e0" z3="2.292050548201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354368606681e1" y3="4.986108296004e0" z3="4.536105896533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354304897423e1" y3="6.399160317084e0" z3="4.990390004686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477257312844e1" y3="7.101836381799e0" z3="3.858995820558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721822006622e1" y3="4.272138459418e0" z3="4.201621750005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598357714606e1" y3="4.989854435020e0" z3="1.804070519970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706545725e1" y3="6.389734319860e0" z3="2.552058725506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718923091157e1" y3="7.130995302386e0" z3="-3.730900211934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967690434246e1" y3="4.271706142789e0" z3="1.280741425773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843491277572e1" y3="4.937825806921e0" z3="1.396424201414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848659260506e1" y3="6.385210630411e0" z3="-2.338506446278e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968854210115e1" y3="7.107061851032e0" z3="3.778081966503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.557463327098e-2" y3="8.489055371232e0" z3="4.165250710715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225205956242e0" y3="9.222452515497e0" z3="3.836698648571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226420268986e0" y3="1.065622634895e1" z3="2.615924389487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.007878202744e-2" y3="1.137741580321e1" z3="5.094269635391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456535927530e0" y3="8.476612653505e0" z3="2.265690995310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201393275103e0" y3="9.166039526744e0" z3="2.573065031884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218579513089e0" y3="1.063632937461e1" z3="-2.135352051179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488873443993e0" y3="1.136008859213e1" z3="-3.253732826377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896762175513e0" y3="8.455535780846e0" z3="-3.597228456701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629794174002e0" y3="9.200768397953e0" z3="-2.450823685895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686060914503e0" y3="1.065489462374e1" z3="-4.806614806169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913258191756e0" y3="1.133963519013e1" z3="8.367269804001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416128035171e0" y3="8.470883372548e0" z3="-2.443791482362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155094423694e0" y3="9.230891618809e0" z3="-4.201700606936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150551285350e0" y3="1.064812808047e1" z3="-4.022442025912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359204626354e0" y3="1.131765485444e1" z3="1.384225529996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835573951165e0" y3="8.449234174549e0" z3="-1.418403638692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620057616550e0" y3="9.221057502844e0" z3="3.347327560051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611531241779e0" y3="1.059320141795e1" z3="1.017235199654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857369987570e0" y3="1.131063458402e1" z3="1.316589670516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232373456559e1" y3="8.453896890187e0" z3="6.658831233595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111238454647e1" y3="9.187931442820e0" z3="-2.879993958896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108213177365e1" y3="1.064117125966e1" z3="-4.658934086658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228683983374e1" y3="1.134532939692e1" z3="2.317263990446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479663605117e1" y3="8.501694456528e0" z3="1.397106473159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356041897770e1" y3="9.127430477969e0" z3="-2.296177481605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383666355e1" y3="1.068698129030e1" z3="-2.999727364164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478003212801e1" y3="1.138196850479e1" z3="-2.108436995779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721760656989e1" y3="8.562899964952e0" z3="2.173621032569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598651176756e1" y3="9.241261436633e0" z3="1.160940551572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599530308538e1" y3="1.066938586143e1" z3="2.434282574408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723033281150e1" y3="1.134286737761e1" z3="1.242742522614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966423116752e1" y3="8.512921679761e0" z3="3.932949188840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842845958313e1" y3="9.234219844129e0" z3="3.166292713415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843346984726e1" y3="1.065755293585e1" z3="2.978238710755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967442915113e1" y3="1.136666622072e1" z3="2.939970071224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.418847890853e-3" y3="1.275834593171e1" z3="-3.297118539452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201985955225e0" y3="1.350195822757e1" z3="1.376762021628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226244538722e0" y3="1.491116197408e1" z3="6.984534277143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.076048876162e-2" y3="1.564946284094e1" z3="-3.095520100433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493568268901e0" y3="1.275465366250e1" z3="3.463952847821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255310479989e0" y3="1.345516409480e1" z3="-3.027264040299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276571189858e0" y3="1.493349359312e1" z3="-3.497185187343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488715150625e0" y3="1.563215581835e1" z3="9.494344364072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911428085577e0" y3="1.275063985250e1" z3="2.611829552163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688255420976e0" y3="1.346828416691e1" z3="1.941989582663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680506816230e0" y3="1.490547529107e1" z3="2.442412460511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911679094537e0" y3="1.560194660378e1" z3="3.520978397583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370609605729e0" y3="1.273618447832e1" z3="3.077898939313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145848540363e0" y3="1.345494733292e1" z3="3.510131781660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151349059307e0" y3="1.487311222098e1" z3="3.605521243502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378525890295e0" y3="1.554712494067e1" z3="2.487213629488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846934182003e0" y3="1.272104508066e1" z3="2.231151498020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599719014342e0" y3="1.343992145619e1" z3="2.836158509964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582542332101e0" y3="1.484450015446e1" z3="2.127232798145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806425827358e0" y3="1.557375229826e1" z3="-1.432252544966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229645030961e1" y3="1.273822596912e1" z3="2.402232291979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106678228838e1" y3="1.341245988909e1" z3="2.232139474729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109400616646e1" y3="1.483306702314e1" z3="-8.771305065860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233466396437e1" y3="1.556768734986e1" z3="6.597143442825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473436740271e1" y3="1.277933258742e1" z3="1.541107012739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353110633667e1" y3="1.346709980100e1" z3="2.551997275303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352530338513e1" y3="1.490373751338e1" z3="2.345842967304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477357455866e1" y3="1.563604073998e1" z3="3.063465358014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726082515925e1" y3="1.278648886053e1" z3="-7.177203214020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596889958038e1" y3="1.353340259010e1" z3="-2.528078619165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599828408281e1" y3="1.494850056808e1" z3="3.233640441696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722099422057e1" y3="1.562926818439e1" z3="3.964536095757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968718216271e1" y3="1.279165630290e1" z3="2.694129986543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848229557668e1" y3="1.351411816629e1" z3="2.492788791551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846461653968e1" y3="1.491063202575e1" z3="3.350656842552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969382321480e1" y3="1.562095221508e1" z3="2.873947337930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.874849596784e-6" y3="1.711120572593e1" z3="-7.647716482737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230786637151e0" y3="1.777921654458e1" z3="3.216682942684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215775682522e0" y3="1.919117029391e1" z3="3.267362052980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.090365009257e-2" y3="1.988362260919e1" z3="2.383475975768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474037904020e0" y3="1.703340969635e1" z3="2.611636959650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268319598836e0" y3="1.777923352757e1" z3="1.932098212433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263922581437e0" y3="1.916251409964e1" z3="2.758275726899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506664856688e0" y3="1.987434201917e1" z3="2.671795474565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902373007324e0" y3="1.700560572549e1" z3="3.350869175262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704564082320e0" y3="1.773635875368e1" z3="3.818641021373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720251471685e0" y3="1.916515011207e1" z3="3.170473483738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947522519758e0" y3="1.988286465044e1" z3="1.995691363349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398347148331e0" y3="1.697772634249e1" z3="-7.645102178157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120157335768e0" y3="1.773091342449e1" z3="-1.488832536480e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162221948821e0" y3="1.917875366230e1" z3="1.668578476341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382022879671e0" y3="1.985358961283e1" z3="9.921135237172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846869207602e0" y3="1.703178918887e1" z3="4.662281323054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640668584595e0" y3="1.773341714965e1" z3="9.388948187289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629534325870e0" y3="1.913175133246e1" z3="1.092334344825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858051050966e0" y3="1.983424996120e1" z3="1.486921764861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229794642682e1" y3="1.698867610359e1" z3="-2.506568766370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105716583051e1" y3="1.771970173793e1" z3="4.209311739492e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108093293673e1" y3="1.912183538997e1" z3="1.132250370907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231105146504e1" y3="1.984946148596e1" z3="1.373000032393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196877026e1" y3="1.703236433184e1" z3="2.259009207118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358328309218e1" y3="1.774436614219e1" z3="-1.721321435745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354306967334e1" y3="1.918216804196e1" z3="5.357134712256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475457239964e1" y3="1.987797971684e1" z3="3.225473008421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722491321992e1" y3="1.704789981313e1" z3="4.403571425886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599857433714e1" y3="1.775053201009e1" z3="3.162721541970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600453526926e1" y3="1.916392383685e1" z3="1.101241346156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721526350518e1" y3="1.984253666545e1" z3="4.615416076847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968690446461e1" y3="1.705960941721e1" z3="3.733245597038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845305621943e1" y3="1.776640078251e1" z3="4.286383635472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844448801647e1" y3="1.917451824440e1" z3="2.721983382281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967235180482e1" y3="1.989508306676e1" z3="2.154787668943e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.347920962883e-1" y3="1.654771698801e1" z3="-1.437428077503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674859812601e0" y3="1.730794481322e1" z3="-1.297254585132e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301521075788e1" y3="1.735136642290e1" z3="-1.462479229966e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.374884182005e0" y3="1.416835198086e1" z3="-1.580570530459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042778365154e1" y3="1.512332983386e1" z3="-1.378542343353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662544652498e1" y3="1.324549964230e1" z3="-1.299019322160e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149049019285e0" y3="9.743236013794e0" z3="-1.352504192605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.907141280827e0" y3="8.836645760706e0" z3="-1.588637269798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354204685060e1" y3="9.861937984295e0" z3="-1.476221621709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091523209993e0" y3="8.707584168218e0" z3="-1.544637439503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043539019281e1" y3="8.690635841981e0" z3="-1.471945872419e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788824757107e1" y3="6.791373930555e0" z3="-1.269484698444e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.777076078887e0" y3="2.633560176430e0" z3="-1.582749828593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538609389322e0" y3="2.631949195270e0" z3="-1.533963353528e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394024013491e1" y3="2.618449148499e0" z3="-1.369999341590e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283531240575e0" y3="1.470314715265e0" z3="-1.455580931551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.774741900548e0" y3="1.524393603866e0" z3="-1.383533740770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656380442620e1" y3="2.572045881453e-1" z3="-1.626638517824e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0123,-.0099,.022;-1.1901,.6971,-.1163;-1.1547,2.1436,-.3715;.033,2.8932,.0303;2.5174,-.0018,.052;1.2713,.6824,-.2438;1.277,2.1975,-.1831;2.5175,2.8731,.1239;4.9531,.0196,.0201;3.7109,.7235,-.0365;3.689,2.1483,-.0437;4.9114,2.8947,-.2388;7.3793,-.0127,-.0443;6.182,.6923,-.1288;6.2174,2.1454,-.3581;7.4053,2.8758,.0461;9.8815,-.0159,.1274;8.6516,.6871,-.211;8.6624,2.1875,-.0695;9.8653,2.8546,.3882;12.3039,-.0091,.2344;11.0656,.7027,.2397;11.0657,2.1414,.3676;12.2774,2.8646,.3852;14.7169,.0159,-.0471;13.5157,.6943,.1064;13.4679,2.1504,-.0676;14.7404,2.9051,-.1566;17.2417,-.0265,-.3723;15.9324,.7391,-.4171;15.9912,2.1712,-.1689;17.1888,2.8405,-.1008;19.6942,.0285,-.0195;18.4655,.7412,-.1772;18.4217,2.1175,-.1825;19.6589,2.881,-.3114;.0126,4.2426,.3224;-1.236,4.9545,.3549;-1.2302,6.3804,.5282;0,7.0908,.5762;2.4962,4.2745,.3555;1.256,4.9755,.4608;1.2466,6.3744,.5495;2.4787,7.1109,.4228;4.9361,4.2868,.179;3.7228,4.9782,.3709;3.7312,6.4013,.3459;4.9283,7.0698,.0976;7.3891,4.2405,.265;6.1521,4.9604,.2454;6.1664,6.3823,.1885;7.3913,7.052,.0997;9.845,4.2561,.5534;8.6138,4.9572,.4508;8.6091,6.3619,.3317;9.8504,7.0534,.2928;12.2959,4.2572,.5261;11.0734,4.9724,.6268;11.0571,6.3937,.5053;12.3054,7.1191,.422;14.7531,4.3078,.2292;13.5437,4.9861,.4536;13.543,6.3992,.499;14.7726,7.1018,.3859;17.2182,4.2721,.042;15.9836,4.9899,.1804;15.9771,6.3897,.2552;17.1892,7.131,-.0373;19.6769,4.2717,.1281;18.4349,4.9378,.1396;18.4866,6.3852,-.0023;19.6885,7.1071,.3778;-.0256,8.4891,.4165;-1.2252,9.2225,.3837;-1.2264,10.6562,.2616;-.0201,11.3774,.0509;2.4565,8.4766,.2266;1.2014,9.166,.0257;1.2186,10.6363,-.2135;2.4889,11.3601,-.0325;4.8968,8.4555,-.3597;3.6298,9.2008,-.2451;3.6861,10.6549,-.0481;4.9133,11.3396,.0837;7.4161,8.4709,-.2444;6.1551,9.2309,-.4202;6.1506,10.6481,-.0402;7.3592,11.3177,.1384;9.8356,8.4492,-.1418;8.6201,9.2211,.0335;8.6115,10.5932,.1017;9.8574,11.3106,.1317;12.3237,8.4539,.0666;11.1124,9.1879,-.288;11.0821,10.6412,-.0466;12.2868,11.3453,.0232;14.7966,8.5017,.1397;13.5604,9.1274,-.2296;13.5438,10.687,-.3;14.78,11.382,-.0211;17.2176,8.5629,.2174;15.9865,9.2413,.1161;15.9953,10.6694,.0243;17.2303,11.3429,.1243;19.6642,8.5129,.3933;18.4285,9.2342,.3166;18.4335,10.6576,.2978;19.6744,11.3667,.294;-.0054,12.7583,-.033;-1.202,13.502,.1377;-1.2262,14.9112,.0698;-.0208,15.6495,-.3096;2.4936,12.7547,.0346;1.2553,13.4552,-.3027;1.2766,14.9335,-.3497;2.4887,15.6322,.0949;4.9114,12.7506,.2612;3.6883,13.4683,.1942;3.6805,14.9055,.2442;4.9117,15.6019,.3521;7.3706,12.7362,.3078;6.1458,13.4549,.351;6.1513,14.8731,.3606;7.3785,15.5471,.2487;9.8469,12.721,.2231;8.5997,13.4399,.2836;8.5825,14.8445,.2127;9.8064,15.5738,-.1432;12.2965,12.7382,.2402;11.0668,13.4125,.2232;11.094,14.8331,-.0877;12.3347,15.5677,.066;14.7344,12.7793,.1541;13.5311,13.4671,.2552;13.5253,14.9037,.2346;14.7736,15.636,.3063;17.2608,12.7865,-.0718;15.9689,13.5334,-.0253;15.9983,14.9485,.3234;17.221,15.6293,.3965;19.6872,12.7917,.2694;18.4823,13.5141,.2493;18.4646,14.9106,.3351;19.6938,15.621,.2874;0,17.1112,-.0765;-1.2308,17.7792,.3217;-1.2158,19.1912,.3267;.0209,19.8836,.2383;2.474,17.0334,.2612;1.2683,17.7792,.1932;1.2639,19.1625,.2758;2.5067,19.8743,.2672;4.9024,17.0056,.3351;3.7046,17.7364,.3819;3.7203,19.1652,.317;4.9475,19.8829,.1996;7.3983,16.9777,-.0765;6.1202,17.7309,-.0015;6.1622,19.1788,.1669;7.382,19.8536,.0992;9.8469,17.0318,.0466;8.6407,17.7334,.0939;8.6295,19.1318,.1092;9.8581,19.8342,.1487;12.2979,16.9887,-.2507;11.0572,17.7197,0;11.0809,19.1218,.1132;12.3111,19.8495,.1373;14.792,17.0324,.2259;13.5833,17.7444,-.1721;13.5431,19.1822,.0536;14.7546,19.878,.0323;17.2249,17.0479,.4404;15.9986,17.7505,.3163;16.0045,19.1639,.1101;17.2153,19.8425,.0462;19.6869,17.0596,.3733;18.4531,17.7664,.4286;18.4445,19.1745,.2722;19.6724,19.8951,.2155;-.1348,16.5477,-1.4374;6.6749,17.3079,-1.2973;13.0152,17.3514,-1.4625;1.3749,14.1684,-1.5806;10.4278,15.1233,-1.3785;16.6254,13.2455,-1.299;1.149,9.7432,-1.3525;6.9071,8.8366,-1.5886;13.542,9.8619,-1.4762;4.0915,8.7076,-1.5446;10.4354,8.6906,-1.4719;17.8882,6.7914,-1.2695;-1.7771,2.6336,-1.5827;5.5386,2.6319,-1.534;13.9402,2.6184,-1.37;1.2835,1.4703,-1.4556;8.7747,1.5244,-1.3835;16.5638,.2572,-1.6266;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="171">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.226822162774e-2" y3="-9.869255612412e-3" z3="2.199367922768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190070629074e0" y3="6.971061237323e-1" z3="-1.162962944757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154668394397e0" y3="2.143624482107e0" z3="-3.714829359552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.297790218362e-2" y3="2.893184262133e0" z3="3.027512627473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517422408907e0" y3="-1.766479965346e-3" z3="5.195374417856e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271339725487e0" y3="6.824119018838e-1" z3="-2.437613527420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276956422269e0" y3="2.197470634201e0" z3="-1.831314141295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517516926216e0" y3="2.873093818513e0" z3="1.239274129610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953131292503e0" y3="1.960170603506e-2" z3="2.009579439027e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710887224548e0" y3="7.235015524329e-1" z3="-3.652658939637e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688959037655e0" y3="2.148332074397e0" z3="-4.374953882896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911415596331e0" y3="2.894723138622e0" z3="-2.388487070316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379276164533e0" y3="-1.265794259170e-2" z3="-4.425799105193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.182013455478e0" y3="6.922576526081e-1" z3="-1.288411348459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217397561543e0" y3="2.145387162998e0" z3="-3.581344476924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.405323685749e0" y3="2.875830386947e0" z3="4.613014288903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881532656016e0" y3="-1.587904636639e-2" z3="1.274031508205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651575507759e0" y3="6.870925496019e-1" z3="-2.110098812528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662369010554e0" y3="2.187460165656e0" z3="-6.953813935801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865254688296e0" y3="2.854644745241e0" z3="3.882330480706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230387029752e1" y3="-9.060463893681e-3" z3="2.344058319715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106563175032e1" y3="7.027061808124e-1" z3="2.397117443388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106573896790e1" y3="2.141439138569e0" z3="3.676427936133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227735824728e1" y3="2.864630751995e0" z3="3.852193580070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471692531885e1" y3="1.586546943698e-2" z3="-4.714955089321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351570712828e1" y3="6.943250149132e-1" z3="1.063646827394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346793376120e1" y3="2.150377281595e0" z3="-6.755719950176e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474035207948e1" y3="2.905091365911e0" z3="-1.566073354928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724170510325e1" y3="-2.653797275564e-2" z3="-3.722820192348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593244216782e1" y3="7.391168874153e-1" z3="-4.171233617856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599120443853e1" y3="2.171218609215e0" z3="-1.689156718209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718881113762e1" y3="2.840530543027e0" z3="-1.007982027088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969424414470e1" y3="2.853642458065e-2" z3="-1.950931880081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846545886436e1" y3="7.411657144560e-1" z3="-1.772036978431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842172822879e1" y3="2.117510381284e0" z3="-1.825067221167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965893422392e1" y3="2.881036442581e0" z3="-3.114286643817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264669489430e-2" y3="4.242571412644e0" z3="3.224479468817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236011169927e0" y3="4.954477300473e0" z3="3.548742642139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230225648273e0" y3="6.380441737086e0" z3="5.281877514962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.411373107548e-5" y3="7.090800747257e0" z3="5.762470165476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496239752962e0" y3="4.274509257098e0" z3="3.554859877965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256036573697e0" y3="4.975527716652e0" z3="4.607805488282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246552217808e0" y3="6.374350842813e0" z3="5.495039125414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478706119200e0" y3="7.110940095589e0" z3="4.227677519628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936106449263e0" y3="4.286784664651e0" z3="1.790420146661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722846360531e0" y3="4.978197751923e0" z3="3.708952305917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731206216579e0" y3="6.401314916657e0" z3="3.459451243834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928329627445e0" y3="7.069762654701e0" z3="9.762221846011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389091133410e0" y3="4.240515984188e0" z3="2.650432449974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152075030261e0" y3="4.960387587582e0" z3="2.453881082464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.166439455182e0" y3="6.382323900378e0" z3="1.884575560110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.391275838327e0" y3="7.052046789866e0" z3="9.965338647541e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845012395999e0" y3="4.256132771996e0" z3="5.533866527684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613801902532e0" y3="4.957187171418e0" z3="4.507573388519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609069170700e0" y3="6.361903428134e0" z3="3.316578959757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850379826427e0" y3="7.053441983382e0" z3="2.928200139794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229590516895e1" y3="4.257248647610e0" z3="5.260537640218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107340014264e1" y3="4.972412044014e0" z3="6.268030210602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105707651298e1" y3="6.393686947908e0" z3="5.052662731324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230535708738e1" y3="7.119090575194e0" z3="4.219915967564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475314843649e1" y3="4.307787479772e0" z3="2.292050548201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354368606681e1" y3="4.986108296004e0" z3="4.536105896533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354304897423e1" y3="6.399160317084e0" z3="4.990390004686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477257312844e1" y3="7.101836381799e0" z3="3.858995820558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721822006622e1" y3="4.272138459418e0" z3="4.201621750005e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598357714606e1" y3="4.989854435020e0" z3="1.804070519970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706545725e1" y3="6.389734319860e0" z3="2.552058725506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718923091157e1" y3="7.130995302386e0" z3="-3.730900211934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967690434246e1" y3="4.271706142789e0" z3="1.280741425773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843491277572e1" y3="4.937825806921e0" z3="1.396424201414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848659260506e1" y3="6.385210630411e0" z3="-2.338506446278e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968854210115e1" y3="7.107061851032e0" z3="3.778081966503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.557463327098e-2" y3="8.489055371232e0" z3="4.165250710715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225205956242e0" y3="9.222452515497e0" z3="3.836698648571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226420268986e0" y3="1.065622634895e1" z3="2.615924389487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.007878202744e-2" y3="1.137741580321e1" z3="5.094269635391e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456535927530e0" y3="8.476612653505e0" z3="2.265690995310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201393275103e0" y3="9.166039526744e0" z3="2.573065031884e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218579513089e0" y3="1.063632937461e1" z3="-2.135352051179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488873443993e0" y3="1.136008859213e1" z3="-3.253732826377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896762175513e0" y3="8.455535780846e0" z3="-3.597228456701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629794174002e0" y3="9.200768397953e0" z3="-2.450823685895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686060914503e0" y3="1.065489462374e1" z3="-4.806614806169e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913258191756e0" y3="1.133963519013e1" z3="8.367269804001e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416128035171e0" y3="8.470883372548e0" z3="-2.443791482362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155094423694e0" y3="9.230891618809e0" z3="-4.201700606936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150551285350e0" y3="1.064812808047e1" z3="-4.022442025912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359204626354e0" y3="1.131765485444e1" z3="1.384225529996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.835573951165e0" y3="8.449234174549e0" z3="-1.418403638692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620057616550e0" y3="9.221057502844e0" z3="3.347327560051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611531241779e0" y3="1.059320141795e1" z3="1.017235199654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857369987570e0" y3="1.131063458402e1" z3="1.316589670516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232373456559e1" y3="8.453896890187e0" z3="6.658831233595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111238454647e1" y3="9.187931442820e0" z3="-2.879993958896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108213177365e1" y3="1.064117125966e1" z3="-4.658934086658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228683983374e1" y3="1.134532939692e1" z3="2.317263990446e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479663605117e1" y3="8.501694456528e0" z3="1.397106473159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356041897770e1" y3="9.127430477969e0" z3="-2.296177481605e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383666355e1" y3="1.068698129030e1" z3="-2.999727364164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478003212801e1" y3="1.138196850479e1" z3="-2.108436995779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721760656989e1" y3="8.562899964952e0" z3="2.173621032569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598651176756e1" y3="9.241261436633e0" z3="1.160940551572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599530308538e1" y3="1.066938586143e1" z3="2.434282574408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723033281150e1" y3="1.134286737761e1" z3="1.242742522614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966423116752e1" y3="8.512921679761e0" z3="3.932949188840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842845958313e1" y3="9.234219844129e0" z3="3.166292713415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843346984726e1" y3="1.065755293585e1" z3="2.978238710755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967442915113e1" y3="1.136666622072e1" z3="2.939970071224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-5.418847890853e-3" y3="1.275834593171e1" z3="-3.297118539452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201985955225e0" y3="1.350195822757e1" z3="1.376762021628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226244538722e0" y3="1.491116197408e1" z3="6.984534277143e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.076048876162e-2" y3="1.564946284094e1" z3="-3.095520100433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493568268901e0" y3="1.275465366250e1" z3="3.463952847821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255310479989e0" y3="1.345516409480e1" z3="-3.027264040299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276571189858e0" y3="1.493349359312e1" z3="-3.497185187343e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488715150625e0" y3="1.563215581835e1" z3="9.494344364072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911428085577e0" y3="1.275063985250e1" z3="2.611829552163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688255420976e0" y3="1.346828416691e1" z3="1.941989582663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680506816230e0" y3="1.490547529107e1" z3="2.442412460511e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911679094537e0" y3="1.560194660378e1" z3="3.520978397583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370609605729e0" y3="1.273618447832e1" z3="3.077898939313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145848540363e0" y3="1.345494733292e1" z3="3.510131781660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151349059307e0" y3="1.487311222098e1" z3="3.605521243502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378525890295e0" y3="1.554712494067e1" z3="2.487213629488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846934182003e0" y3="1.272104508066e1" z3="2.231151498020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599719014342e0" y3="1.343992145619e1" z3="2.836158509964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582542332101e0" y3="1.484450015446e1" z3="2.127232798145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806425827358e0" y3="1.557375229826e1" z3="-1.432252544966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229645030961e1" y3="1.273822596912e1" z3="2.402232291979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106678228838e1" y3="1.341245988909e1" z3="2.232139474729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109400616646e1" y3="1.483306702314e1" z3="-8.771305065860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233466396437e1" y3="1.556768734986e1" z3="6.597143442825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473436740271e1" y3="1.277933258742e1" z3="1.541107012739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353110633667e1" y3="1.346709980100e1" z3="2.551997275303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352530338513e1" y3="1.490373751338e1" z3="2.345842967304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477357455866e1" y3="1.563604073998e1" z3="3.063465358014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726082515925e1" y3="1.278648886053e1" z3="-7.177203214020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596889958038e1" y3="1.353340259010e1" z3="-2.528078619165e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599828408281e1" y3="1.494850056808e1" z3="3.233640441696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722099422057e1" y3="1.562926818439e1" z3="3.964536095757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968718216271e1" y3="1.279165630290e1" z3="2.694129986543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848229557668e1" y3="1.351411816629e1" z3="2.492788791551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846461653968e1" y3="1.491063202575e1" z3="3.350656842552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969382321480e1" y3="1.562095221508e1" z3="2.873947337930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.874849596784e-6" y3="1.711120572593e1" z3="-7.647716482737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230786637151e0" y3="1.777921654458e1" z3="3.216682942684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.215775682522e0" y3="1.919117029391e1" z3="3.267362052980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.090365009257e-2" y3="1.988362260919e1" z3="2.383475975768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.474037904020e0" y3="1.703340969635e1" z3="2.611636959650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268319598836e0" y3="1.777923352757e1" z3="1.932098212433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263922581437e0" y3="1.916251409964e1" z3="2.758275726899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506664856688e0" y3="1.987434201917e1" z3="2.671795474565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902373007324e0" y3="1.700560572549e1" z3="3.350869175262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704564082320e0" y3="1.773635875368e1" z3="3.818641021373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720251471685e0" y3="1.916515011207e1" z3="3.170473483738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.947522519758e0" y3="1.988286465044e1" z3="1.995691363349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398347148331e0" y3="1.697772634249e1" z3="-7.645102178157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120157335768e0" y3="1.773091342449e1" z3="-1.488832536480e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162221948821e0" y3="1.917875366230e1" z3="1.668578476341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382022879671e0" y3="1.985358961283e1" z3="9.921135237172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846869207602e0" y3="1.703178918887e1" z3="4.662281323054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640668584595e0" y3="1.773341714965e1" z3="9.388948187289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629534325870e0" y3="1.913175133246e1" z3="1.092334344825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858051050966e0" y3="1.983424996120e1" z3="1.486921764861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229794642682e1" y3="1.698867610359e1" z3="-2.506568766370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105716583051e1" y3="1.771970173793e1" z3="4.209311739492e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108093293673e1" y3="1.912183538997e1" z3="1.132250370907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231105146504e1" y3="1.984946148596e1" z3="1.373000032393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479196877026e1" y3="1.703236433184e1" z3="2.259009207118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358328309218e1" y3="1.774436614219e1" z3="-1.721321435745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354306967334e1" y3="1.918216804196e1" z3="5.357134712256e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475457239964e1" y3="1.987797971684e1" z3="3.225473008421e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722491321992e1" y3="1.704789981313e1" z3="4.403571425886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599857433714e1" y3="1.775053201009e1" z3="3.162721541970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600453526926e1" y3="1.916392383685e1" z3="1.101241346156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721526350518e1" y3="1.984253666545e1" z3="4.615416076847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968690446461e1" y3="1.705960941721e1" z3="3.733245597038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845305621943e1" y3="1.776640078251e1" z3="4.286383635472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844448801647e1" y3="1.917451824440e1" z3="2.721983382281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967235180482e1" y3="1.989508306676e1" z3="2.154787668943e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.347920962883e-1" y3="1.654771698801e1" z3="-1.437428077503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674859812601e0" y3="1.730794481322e1" z3="-1.297254585132e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301521075788e1" y3="1.735136642290e1" z3="-1.462479229966e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.374884182005e0" y3="1.416835198086e1" z3="-1.580570530459e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042778365154e1" y3="1.512332983386e1" z3="-1.378542343353e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662544652498e1" y3="1.324549964230e1" z3="-1.299019322160e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149049019285e0" y3="9.743236013794e0" z3="-1.352504192605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.907141280827e0" y3="8.836645760706e0" z3="-1.588637269798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354204685060e1" y3="9.861937984295e0" z3="-1.476221621709e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091523209993e0" y3="8.707584168218e0" z3="-1.544637439503e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043539019281e1" y3="8.690635841981e0" z3="-1.471945872419e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788824757107e1" y3="6.791373930555e0" z3="-1.269484698444e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.777076078887e0" y3="2.633560176430e0" z3="-1.582749828593e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538609389322e0" y3="2.631949195270e0" z3="-1.533963353528e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394024013491e1" y3="2.618449148499e0" z3="-1.369999341590e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283531240575e0" y3="1.470314715265e0" z3="-1.455580931551e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.774741900548e0" y3="1.524393603866e0" z3="-1.383533740770e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656380442620e1" y3="2.572045881453e-1" z3="-1.626638517824e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0123,-.0099,.022;-1.1901,.6971,-.1163;-1.1547,2.1436,-.3715;.033,2.8932,.0303;2.5174,-.0018,.052;1.2713,.6824,-.2438;1.277,2.1975,-.1831;2.5175,2.8731,.1239;4.9531,.0196,.0201;3.7109,.7235,-.0365;3.689,2.1483,-.0437;4.9114,2.8947,-.2388;7.3793,-.0127,-.0443;6.182,.6923,-.1288;6.2174,2.1454,-.3581;7.4053,2.8758,.0461;9.8815,-.0159,.1274;8.6516,.6871,-.211;8.6624,2.1875,-.0695;9.8653,2.8546,.3882;12.3039,-.0091,.2344;11.0656,.7027,.2397;11.0657,2.1414,.3676;12.2774,2.8646,.3852;14.7169,.0159,-.0471;13.5157,.6943,.1064;13.4679,2.1504,-.0676;14.7404,2.9051,-.1566;17.2417,-.0265,-.3723;15.9324,.7391,-.4171;15.9912,2.1712,-.1689;17.1888,2.8405,-.1008;19.6942,.0285,-.0195;18.4655,.7412,-.1772;18.4217,2.1175,-.1825;19.6589,2.881,-.3114;.0126,4.2426,.3224;-1.236,4.9545,.3549;-1.2302,6.3804,.5282;0,7.0908,.5762;2.4962,4.2745,.3555;1.256,4.9755,.4608;1.2466,6.3744,.5495;2.4787,7.1109,.4228;4.9361,4.2868,.179;3.7228,4.9782,.3709;3.7312,6.4013,.3459;4.9283,7.0698,.0976;7.3891,4.2405,.265;6.1521,4.9604,.2454;6.1664,6.3823,.1885;7.3913,7.052,.0997;9.845,4.2561,.5534;8.6138,4.9572,.4508;8.6091,6.3619,.3317;9.8504,7.0534,.2928;12.2959,4.2572,.5261;11.0734,4.9724,.6268;11.0571,6.3937,.5053;12.3054,7.1191,.422;14.7531,4.3078,.2292;13.5437,4.9861,.4536;13.543,6.3992,.499;14.7726,7.1018,.3859;17.2182,4.2721,.042;15.9836,4.9899,.1804;15.9771,6.3897,.2552;17.1892,7.131,-.0373;19.6769,4.2717,.1281;18.4349,4.9378,.1396;18.4866,6.3852,-.0023;19.6885,7.1071,.3778;-.0256,8.4891,.4165;-1.2252,9.2225,.3837;-1.2264,10.6562,.2616;-.0201,11.3774,.0509;2.4565,8.4766,.2266;1.2014,9.166,.0257;1.2186,10.6363,-.2135;2.4889,11.3601,-.0325;4.8968,8.4555,-.3597;3.6298,9.2008,-.2451;3.6861,10.6549,-.0481;4.9133,11.3396,.0837;7.4161,8.4709,-.2444;6.1551,9.2309,-.4202;6.1506,10.6481,-.0402;7.3592,11.3177,.1384;9.8356,8.4492,-.1418;8.6201,9.2211,.0335;8.6115,10.5932,.1017;9.8574,11.3106,.1317;12.3237,8.4539,.0666;11.1124,9.1879,-.288;11.0821,10.6412,-.0466;12.2868,11.3453,.0232;14.7966,8.5017,.1397;13.5604,9.1274,-.2296;13.5438,10.687,-.3;14.78,11.382,-.0211;17.2176,8.5629,.2174;15.9865,9.2413,.1161;15.9953,10.6694,.0243;17.2303,11.3429,.1243;19.6642,8.5129,.3933;18.4285,9.2342,.3166;18.4335,10.6576,.2978;19.6744,11.3667,.294;-.0054,12.7583,-.033;-1.202,13.502,.1377;-1.2262,14.9112,.0698;-.0208,15.6495,-.3096;2.4936,12.7547,.0346;1.2553,13.4552,-.3027;1.2766,14.9335,-.3497;2.4887,15.6322,.0949;4.9114,12.7506,.2612;3.6883,13.4683,.1942;3.6805,14.9055,.2442;4.9117,15.6019,.3521;7.3706,12.7362,.3078;6.1458,13.4549,.351;6.1513,14.8731,.3606;7.3785,15.5471,.2487;9.8469,12.721,.2231;8.5997,13.4399,.2836;8.5825,14.8445,.2127;9.8064,15.5738,-.1432;12.2965,12.7382,.2402;11.0668,13.4125,.2232;11.094,14.8331,-.0877;12.3347,15.5677,.066;14.7344,12.7793,.1541;13.5311,13.4671,.2552;13.5253,14.9037,.2346;14.7736,15.636,.3063;17.2608,12.7865,-.0718;15.9689,13.5334,-.0253;15.9983,14.9485,.3234;17.221,15.6293,.3965;19.6872,12.7917,.2694;18.4823,13.5141,.2493;18.4646,14.9106,.3351;19.6938,15.621,.2874;0,17.1112,-.0765;-1.2308,17.7792,.3217;-1.2158,19.1912,.3267;.0209,19.8836,.2383;2.474,17.0334,.2612;1.2683,17.7792,.1932;1.2639,19.1625,.2758;2.5067,19.8743,.2672;4.9024,17.0056,.3351;3.7046,17.7364,.3819;3.7203,19.1652,.317;4.9475,19.8829,.1996;7.3983,16.9777,-.0765;6.1202,17.7309,-.0015;6.1622,19.1788,.1669;7.382,19.8536,.0992;9.8469,17.0318,.0466;8.6407,17.7334,.0939;8.6295,19.1318,.1092;9.8581,19.8342,.1487;12.2979,16.9887,-.2507;11.0572,17.7197,0;11.0809,19.1218,.1132;12.3111,19.8495,.1373;14.792,17.0324,.2259;13.5833,17.7444,-.1721;13.5431,19.1822,.0536;14.7546,19.878,.0323;17.2249,17.0479,.4404;15.9986,17.7505,.3163;16.0045,19.1639,.1101;17.2153,19.8425,.0462;19.6869,17.0596,.3733;18.4531,17.7664,.4286;18.4445,19.1745,.2722;19.6724,19.8951,.2155;-.1348,16.5477,-1.4374;6.6749,17.3079,-1.2973;13.0152,17.3514,-1.4625;1.3749,14.1684,-1.5806;10.4278,15.1233,-1.3785;16.6254,13.2455,-1.299;1.149,9.7432,-1.3525;6.9071,8.8366,-1.5886;13.542,9.8619,-1.4762;4.0915,8.7076,-1.5446;10.4354,8.6906,-1.4719;17.8882,6.7914,-1.2695;-1.7771,2.6336,-1.5827;5.5386,2.6319,-1.534;13.9402,2.6184,-1.37;1.2835,1.4703,-1.4556;8.7747,1.5244,-1.3835;16.5638,.2572,-1.6266;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6185550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6221172</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310323</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6252392</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6173640</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0322423</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6186638</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6184585</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290076</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6186322</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6178536</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295496</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6184714</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6180249</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304215</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6184414</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6181532</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305709</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.618089</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.729430988000e-2 5.239716821563e-2 -3.570642793849e-2 6.114448157545e-2 2.537480915626e-2 -7.001142612255e-3 3.992950574949e-2 -2.077848257948e-2 3.174979829628e-2 -2.438630885540e-2 1.661288715803e-2 -4.292715734836e-3 7.024841481204e-3 7.383350184633e-2 6.796920466375e-3 -3.661227388927e-2 -2.026270288812e-2 -1.421828979639e-2 3.964107559415e-2 -1.006270385274e-2 -9.298566664685e-3 -5.264021064688e-3 2.221990420947e-2 4.973634015063e-3 -7.722572870037e-2 8.712403257605e-2 5.895222500960e-3 4.216611713396e-2 3.602704889708e-2 -1.060207807321e-2 -2.437502154171e-2 -8.197009712186e-2 2.090432296239e-2 -9.673437185313e-3 2.518861093735e-2 -1.382256502163e-2 -7.827560220485e-2 -1.381632479998e-2 3.477261956334e-2 1.529160673346e-1 -1.071529682575e-3 -1.512711907022e-2 -5.982802142244e-3 -5.165098436088e-2 -3.349917367883e-2 -5.231823990563e-2 1.502377789803e-2 1.029683752376e-2 -1.637414293881e-2 -2.066155514301e-2 
1.220065082260e-2 -1.518756368445e-2 -5.092435451629e-2 -1.111831997590e-2 8.148052183136e-3 6.884273114873e-2 1.804660091738e-2 1.672543021899e-2 2.703713100109e-3 -1.197188027733e-2 -1.110255396190e-1 2.469794684606e-2 -1.232485091860e-2 7.929441322195e-2 -6.149883034916e-3 1.822913836505e-2 5.670909975463e-2 -1.390666176414e-2 -1.285942241656e-2 -1.267861622809e-1 -7.030721849869e-2 2.912535336679e-2 3.438134081233e-2 5.645326665677e-2 -1.783661189500e-2 -5.410915060037e-4 5.202429784140e-2 1.123508698789e-3 9.645220399165e-2 -2.101151294862e-2 -1.518022281083e-2 -3.687287979140e-2 -2.972052027358e-2 -3.172505899968e-2 -9.774817209184e-2 -1.586177093637e-2 -2.378095825537e-2 6.224415915804e-2 4.927346149574e-2 -4.502255296900e-2 -7.873471663677e-2 -4.415628151006e-2 2.588420634256e-2 1.267751671660e-1 -4.862092901908e-2 -1.816573501543e-3 -5.896020590141e-2 -6.515223028109e-2 -1.122921365666e-2 3.050027636727e-2 -7.977621490405e-3 3.105054018291e-3 3.929583302438e-2 9.730786236021e-2 6.936787847615e-3 
-1.153353183273e-1 2.844310436380e-2 4.541778712017e-2 1.180201143519e-1 1.492699495436e-2 -3.489044617688e-2 -7.255057725990e-2 -1.947135829963e-2 -1.772413426467e-2 -1.247678673741e-2 2.154847123375e-2 9.967930499250e-3 3.324218368636e-2 -8.805195324547e-4 -3.743495931339e-2 6.209633680727e-2 -3.485818504131e-2 -3.137107101271e-2 -5.237984070815e-2 1.646073723837e-2 1.536641029662e-2 -7.511875820845e-2 -3.365536110570e-2 -1.208683553490e-2 -1.618812438135e-2 6.547827778961e-3 -8.350243151928e-3 5.185095794361e-2 -2.396035493210e-2 3.417506997337e-3 -1.075197838892e-1 -7.140617431919e-3 2.393055300192e-2 3.909975492529e-2 -2.651881326235e-2 1.256437241309e-2 1.478775128726e-2 1.812275366775e-2 -1.633362233541e-2 1.843829521586e-2 -5.631039776018e-2 9.660570678926e-3 2.162754214565e-3 5.234454219470e-2 1.786558415820e-2 -4.176783116404e-2 1.711267306118e-2 -2.610652425672e-2 -3.979414043871e-2 -3.455989846706e-2 1.299536034121e-2 3.160243580243e-2 6.642084793769e-2 2.485525002098e-2 -1.898618791300e-2 
-7.966213865984e-2 1.787419384425e-2 6.684895943789e-2 9.788576443370e-2 -2.825206173121e-2 -1.136595701537e-1 -2.893126476592e-2 -8.807966451864e-3 4.417952658403e-2 1.177260623332e-1 2.319543406794e-3 -2.112642501050e-2 -5.883968139037e-2 8.390545699229e-3 5.687897102631e-2 -4.317972043815e-2 1.024388364568e-2 -1.517635981691e-2 -7.617854300391e-3 5.370331163767e-3 -6.841004287112e-2 3.668804168785e-2 3.788154481461e-2 3.887488890913e-2 -1.534249198204e-2 -1.393608585139e-2 1.226841313039e-2 -1.424487160728e-2 3.831735417863e-4 2.462180776647e-2 -7.679684335394e-2 3.315014651262e-3 -2.740839281214e-2 -3.216727661154e-2 6.435747672581e-3 1.598244028406e-2 6.342732822313e-2 9.064853628044e-3 -3.203161145940e-2 8.290726612533e-3 8.721328566768e-3 6.780331731147e-3 6.249178526982e-2 -1.575446714567e-2 1.493409084427e-2 3.486462347535e-2 5.340419519601e-3 7.021744386284e-2 3.093958812695e-3 1.752194691022e-2 -4.555099734012e-2 1.173876895727e-2 -4.787646455813e-3 5.502376523186e-2 -7.311069873690e-2 
5.124127222641e-3 -3.144441091870e-2 9.927171799524e-2 -3.875169466280e-4 8.300443094418e-2 -6.018246728551e-2 3.366611195005e-2 3.915823129201e-2 2.944623297820e-2 -3.668143337093e-2 7.647932139641e-3 -1.813672399149e-2 -1.137254858517e-2 -6.424754047655e-2 -3.802417461342e-3 -3.173524750951e-2 2.525088118355e-2 -4.998344201332e-2 -2.408945543365e-3 -5.649859177353e-2 3.349497870323e-2 2.700010931874e-3 6.256318493278e-2 -1.180732483797e-1 4.163940881066e-3 2.669535142015e-2 -1.923293022331e-2 -6.112251918361e-2 1.614556178166e-2 8.507054253709e-2 -3.425650477202e-2 -7.388177329384e-2 8.835480884125e-3 1.063298498747e-2 2.175040219924e-2 -3.658778890194e-2 -8.004972763556e-3 -5.592474435236e-2 -2.294878066768e-3 1.281788183904e-2 3.773404642734e-2 -5.250026843360e-2 6.406013822050e-3 7.882879103991e-3 4.081706075587e-2 3.509172211522e-2 5.815877523121e-2 -9.191911055517e-2 -1.359026656031e-2 1.286462266591e-1 4.272480256244e-2 -4.620608496896e-2 -2.573769807399e-2 2.227230732982e-2 6.703374600787e-3 
-3.083204342816e-2 2.175290998170e-2 -2.861493743417e-2 -3.628447425352e-2 2.642677074096e-2 2.131173584159e-3 5.937551480853e-3 5.404221420484e-2 -6.042985502554e-2 -4.789607502713e-2 3.044312560377e-2 1.314537401291e-2 1.126471860982e-1 4.183070653352e-3 -1.401703411443e-2 -2.619052379316e-2 1.519667920362e-2 1.072536428621e-2 -9.070269303887e-2 -1.812969926600e-2 -5.524618485249e-2 4.015238405152e-2 -3.212906715217e-2 1.935717826955e-2 -4.613759974092e-2 -8.197380767656e-3 1.606401961565e-2 2.020585919547e-2 -1.804246690011e-2 -1.584292590797e-2 -1.868837584269e-1 -9.949818878652e-2 -1.126389642169e-2 1.788143024413e-1 4.263633855084e-2 1.442040919070e-2 -1.251323298853e-1 -5.453282360971e-2 2.724454633216e-2 7.501076821798e-2 5.523392424224e-2 3.883534646553e-3 -4.296246391366e-2 7.005404630625e-2 6.750162435340e-3 1.263938656406e-1 -5.747307525318e-2 1.772590136759e-2 -1.094335926251e-1 9.063690436241e-2 3.980414052523e-2 8.887436759149e-2 2.684656464475e-2 2.545543116361e-2 -7.523338783791e-2 
3.899851236473e-2 3.257098361625e-2 5.669742436314e-3 2.103933736571e-2 6.069552438384e-3 4.742751472943e-2 4.013681570798e-4 7.441956093887e-3 1.762033152007e-2 -8.263022728568e-3 5.143663335362e-2 -8.406746901048e-2 1.188140604407e-1 -2.583383235962e-2 7.076684643145e-2 -5.761766704872e-2 -9.236933705819e-3 -1.348451493485e-3 3.654451280058e-2 5.469857787853e-3 -8.625058359373e-2 1.675871518712e-2 -1.460075424814e-2 -6.957972182268e-2 7.317641460773e-2 -6.045003658381e-3 7.522420332360e-2 -9.531392355678e-2 8.395339517829e-4 1.868926471681e-2 -3.665107852703e-2 -1.424284459102e-2 6.852046516468e-2 3.280551548637e-2 -1.823993425649e-2 -5.815106912724e-3 1.162912629307e-1 4.349365100609e-3 6.368666738598e-2 -8.762488081833e-2 1.384568148438e-3 -9.643073341773e-2 1.957898428853e-2 -3.959674671090e-2 2.928363577213e-2 9.155390915922e-2 1.436915664593e-2 7.152953370983e-2 4.340740654606e-2 -6.277846473252e-3 -3.451241885435e-2 -1.623932104886e-2 -2.413181995774e-2 3.772042556174e-3 -4.605749766733e-2 
9.362496294461e-3 6.160705100768e-2 4.979736177713e-2 -4.042425224884e-2 1.345733369975e-2 -4.366865066336e-2 1.472961187981e-3 -2.997234827767e-2 -3.716092063659e-3 1.562203506171e-2 -4.843373479373e-2 -3.580700012509e-2 -7.812538245273e-3 5.760440956778e-3 -1.269420276653e-2 -1.926552023678e-2 -6.206353640961e-2 3.769541448265e-3 2.035019585673e-2 -4.136877924161e-2 8.370605661576e-3 -8.779699647525e-3 -6.969895768038e-3 5.881726530351e-4 -1.925051895057e-3 -6.208599935464e-2 1.741711431434e-3 -1.528978638330e-2 3.108146248000e-3 -1.167418340336e-2 3.025788226136e-2 7.674371205140e-2 2.619678989249e-2 2.657116403352e-3 2.441087537529e-2 -3.227144477769e-2 1.970728421041e-2 -4.883906439652e-2 4.372692755760e-2 -7.041725800652e-3 -3.491824653481e-2 -4.515754004463e-3 -6.585852107469e-3 -2.624773270225e-2 -5.425304359339e-2 -2.883992557479e-2 4.536981353650e-2 -2.701739265453e-2 1.902704119112e-2 -3.149802352269e-2 -4.566435648062e-3 -9.595672905876e-3 3.486051301750e-2 -5.643570060127e-2 -1.192614986250e-2 
-2.054435803395e-2 1.789976666567e-2 8.458564236707e-3 -1.377323685991e-1 -1.260768877497e-2 1.073718086280e-2 5.120166668605e-2 -1.239730686422e-2 3.829149673226e-3 -3.599345381707e-2 -6.977669703020e-4 -7.066351765401e-3 -2.688057464625e-2 -4.358621595231e-2 7.221753130171e-3 7.019966451791e-2 4.706345966617e-2 -1.085253385850e-2 -4.987307689763e-2 -4.750603348682e-2 1.304661742722e-2 -2.015890684365e-2 7.131995145972e-2 -2.015950545250e-2 7.479526374142e-2 -2.640112461416e-2 -2.236757661950e-2 -2.695341463465e-2 -2.745831322141e-2 1.969058242943e-2 -6.409415248762e-2 -7.979501577685e-2 1.955417753277e-2 -2.532149504987e-2 5.207373916097e-2 -2.574313301719e-2 -9.631544018102e-3 -2.534269001268e-2 1.339111819201e-2 7.020263429168e-3 -4.348155051721e-2 1.647002397941e-2 8.609431538141e-2 4.602046438682e-2 2.461903875321e-3 5.297627084701e-3 -6.197583620319e-2 6.673111820927e-3 -4.794665204175e-2 -6.743854209009e-3 -1.173455153748e-2 -8.824284774523e-2 1.202871094488e-2 3.600394922913e-2 1.038294327580e-1 
1.674308271813e-2 1.899536328551e-2 3.986806336221e-2 -1.763683899809e-2 4.608765769724e-2 2.397468694251e-2 2.585096037296e-3 1.164805260770e-3 -8.883025808281e-2 4.541231389235e-2 4.406339411822e-2 7.525205672298e-2 -5.705150792376e-3 1.506320645086e-3 -1.277002366161e-2 6.658598478211e-2 -2.006329462598e-2 -3.133895738789e-5 -2.769224247074e-2 2.531553703610e-2 -2.094775147129e-2 -2.824846517797e-2 1.340851181379e-2 1.081592221418e-2 -1.921600397222e-2 1.605019279716e-2 2.703336723253e-2 6.137999052253e-2 -3.490834049154e-2 2.648597349890e-2 -3.777201838319e-2 5.318268835487e-3 -3.493820877577e-2 8.397182579806e-3 -9.537419372352e-3 2.401431924603e-3 4.286016869820e-2 -1.005820237899e-2 1.809309066672e-2 -2.136898841523e-2 1.023258400286e-2 -6.463696087730e-2 -4.305911489889e-2 1.676847338875e-2 4.226791821502e-2 -3.758331888595e-2 8.569483829457e-3 2.879849354567e-2 3.474777402910e-2 1.263043896835e-2 1.508718266640e-2 4.277556881272e-3 2.232805464572e-3 2.955564370492e-2 -4.510450741433e-2 
1.934882175501e-2 4.065287543098e-2 3.861729482864e-3 -1.598802253089e-2 8.224459415423e-3 -2.964183154170e-2 3.177582271765e-2 -1.189416347051e-2 4.997752181577e-2 -6.010437607216e-3 -1.750610341908e-3 -1.559987137286e-2 -3.143160552783e-2 -6.834068527096e-3 1.914508697149e-2 3.212607144514e-2 -2.214300381677e-2 4.307049993042e-3 -4.267841682590e-3 7.310028959795e-3 -3.029378950862e-4 3.551545138213e-2 3.856286332484e-2 -1.202421915856e-2 4.202822527939e-2 1.200426621289e-2 -9.786439801931e-3 1.949720800273e-2 -6.425264931729e-3 -4.278007754789e-3 1.515732524350e-2 4.407163223998e-2 -4.653847075863e-3 -9.178405154260e-2 -8.483902907314e-3 4.523276131421e-2 2.463836946328e-2 -6.891900106724e-3 1.467884512240e-3 -1.035661061932e-2 -1.953013157700e-2 1.512225098903e-2 -8.855394819173e-3 3.999717386255e-4 1.507074885298e-3 -3.617668463579e-2 4.285231954772e-2 -4.293699770977e-2 2.538833865595e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.328569504613e-4 1.691842375168e-1 2.200004296304e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.868837584269e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.419587805098e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.868837584269e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016230381499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953214582675e-1 5.087148608273e-1 4.659220780278e-1 7.514355566060e-1 4.557330231049e-1 4.998352483555e-1 1.881629051938e-1 4.873863026570e-1 4.895322512092e-2 3.165567057908e-2 6.532976978003e-3 3.109696274488e-2 4.548011303630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022480877083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025737588698e-1 5.037437379069e-1 4.689235574855e-1 7.629982154852e-1 4.573774457593e-1 4.725900716375e-1 1.835660420018e-1 5.082494880885e-1 4.625587532415e-2 2.651809657292e-2 5.710274518494e-3 3.510399483192e-2 4.887031860133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989438967477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905061731003e-1 5.850872473185e-1 3.934599111053e-1 5.796552772927e-1 4.015549555866e-1 5.354027384781e-1 3.058170971052e-1 5.092203950560e-1 4.952718941532e-2 6.439253276287e-2 6.195743222236e-2 5.668904936145e-2 5.616896867256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033322739625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160161805067e-1 4.985774567869e-1 4.706766797450e-1 7.515846318778e-1 4.933811302566e-1 4.929794403942e-1 1.959447253028e-1 4.550645418460e-1 4.794129568466e-2 2.824923467987e-2 1.254956575079e-2 2.579179917357e-2 4.456605762004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013138472888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943993473226e-1 5.091223307891e-1 4.541107742680e-1 7.568633401820e-1 4.578993371380e-1 5.032234196098e-1 1.889882906182e-1 4.877957945444e-1 4.773842026367e-2 3.071804838534e-2 6.427637539887e-3 2.937337697200e-2 4.647835525504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996759321388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001247944316e-1 5.813421841021e-1 4.022770417146e-1 5.935639154439e-1 3.968861235557e-1 4.885513209217e-1 2.928694230128e-1 5.560909199121e-1 5.649157075271e-2 5.598652374165e-2 6.029876047449e-2 6.261745600583e-2 4.965928731920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984073608753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972919933297e-1 5.838628207028e-1 3.975194255246e-1 5.832656591641e-1 3.880304764463e-1 4.997858351631e-1 2.877056336932e-1 5.641243945430e-1 5.341246639200e-2 5.005052064151e-2 6.459515777318e-2 6.429628485896e-2 5.013294052077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016885794819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912067302457e-1 5.101092090766e-1 4.586110977465e-1 7.588197824536e-1 4.602297453578e-1 4.959483199720e-1 1.917132164750e-1 4.864224960777e-1 4.760297223208e-2 3.144810369881e-2 7.143615118455e-3 3.072414524125e-2 4.690636112391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989387629057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786395707702e-1 5.183720095880e-1 4.555904700120e-1 7.502002018112e-1 4.326142124891e-1 4.976344916716e-1 1.820040116581e-1 5.115978161450e-1 4.723362847286e-2 3.083764016628e-2 3.759019763327e-3 3.419855130169e-2 4.670600520799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998562751308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771028368764e-1 5.198383807043e-1 4.436026896694e-1 7.533888570400e-1 4.539057644829e-1 5.029063392972e-1 1.791433377554e-1 5.010852313842e-1 4.654807237376e-2 3.496856271608e-2 3.420400641152e-3 3.419156403357e-2 4.846071433355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009074737664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957248033927e-1 5.095667732277e-1 4.293203062913e-1 7.466344936277e-1 4.728132836983e-1 5.149897451927e-1 1.893037054314e-1 4.849220477828e-1 4.642400325993e-2 3.471891152179e-2 6.725382564151e-3 2.884985360676e-2 4.908142806702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973859265958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910799331710e-1 5.846600975031e-1 4.063675896141e-1 5.708797367657e-1 3.822219228672e-1 5.396292137306e-1 2.984068641279e-1 5.225779418117e-1 4.946747153271e-2 5.710328267600e-2 6.759074154908e-2 5.298302084989e-2 5.089144975935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019452504696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987591770487e-1 5.060677763000e-1 4.617515042378e-1 7.701107413383e-1 4.521369776463e-1 4.991585833302e-1 1.784391104290e-1 4.915078236427e-1 4.828066109754e-2 3.192341497271e-2 4.112530638542e-3 3.030706724973e-2 4.689713676457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019588238784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002264945670e-1 5.054154243220e-1 4.661968842781e-1 7.589817837852e-1 4.606192043077e-1 4.749051151230e-1 1.835034276635e-1 5.078299849710e-1 4.533715123506e-2 2.702282399463e-2 5.187181617779e-3 3.565852663983e-2 4.870423627895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995427198188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923457224221e-1 5.832004972053e-1 3.943367817981e-1 5.927438777598e-1 4.074798712595e-1 5.336038248651e-1 3.036111377606e-1 4.994549066234e-1 5.042200808886e-2 6.311763367945e-2 5.999773636519e-2 5.818579568456e-2 5.692740467599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033671884549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143621816852e-1 4.989214214142e-1 4.665022056557e-1 7.580688434225e-1 4.791051384893e-1 4.967675824364e-1 1.952085968311e-1 4.644120146668e-1 4.788227889110e-2 2.989436521957e-2 1.085154259508e-2 2.552990364134e-2 4.616580960110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012855587337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947884325143e-1 5.100004019440e-1 4.529984708712e-1 7.545440028909e-1 4.674730928873e-1 5.062856063508e-1 1.851685951894e-1 4.804453968427e-1 4.731108879113e-2 3.299045109169e-2 5.814167535785e-3 2.842817078668e-2 4.660770964084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992932080464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949725569463e-1 5.840475697341e-1 3.871830485908e-1 6.008623475896e-1 3.958543627966e-1 4.990087944723e-1 2.918713515044e-1 5.539475257112e-1 5.851594003008e-2 5.925276064742e-2 5.632857012392e-2 6.066599706279e-2 5.042125525480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978914005822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946793580213e-1 5.852379316399e-1 4.076739816649e-1 5.625586293232e-1 3.923646223322e-1 5.005895680200e-1 2.970474309787e-1 5.585810459626e-1 5.113038964579e-2 4.650472050950e-2 6.940465783822e-2 6.465208609371e-2 4.848958379257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013333356729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898718063339e-1 5.114447565176e-1 4.619935159699e-1 7.479623183675e-1 4.671320849271e-1 4.971904941152e-1 1.976065517410e-1 4.784385324869e-1 4.769113455850e-2 3.067429928194e-2 8.365533824177e-3 2.916591792863e-2 4.579641067723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997984234877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788564383266e-1 5.185380304833e-1 4.485506237373e-1 7.607995788796e-1 4.452524879022e-1 5.056178290869e-1 1.742449106471e-1 5.020787566193e-1 4.798331723541e-2 3.244627000287e-2 2.052704484819e-3 3.469554563274e-2 4.686774183938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999842179024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833006150254e-1 5.160641192368e-1 4.451273706651e-1 7.552822386206e-1 4.511268364530e-1 4.991287029337e-1 1.792257988383e-1 5.050661119987e-1 4.556853084431e-2 3.330118891356e-2 3.221921058942e-3 3.470192553780e-2 4.872681889793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994129511987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789428021574e-1 5.193232766122e-1 4.391184904284e-1 7.482291540498e-1 4.481592459380e-1 5.043978248058e-1 1.807193360350e-1 5.077980397511e-1 4.549789541869e-2 3.312802653691e-2 3.063877050221e-3 3.561163822158e-2 5.013990498220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016037616941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940005091983e-1 5.100447901759e-1 4.517674959590e-1 7.537485784508e-1 4.877706085132e-1 5.034508140527e-1 1.893331565678e-1 4.657842907731e-1 4.672075764602e-2 3.223230495418e-2 8.259719445524e-3 2.658166157213e-2 4.634292963192e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011031548674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963696791857e-1 5.086551746690e-1 4.511130996130e-1 7.387843839392e-1 4.718053516417e-1 5.024497182075e-1 1.952210066244e-1 4.839253883289e-1 4.672269933909e-2 3.424838123594e-2 7.341696243146e-3 2.724643245399e-2 4.714853719267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024081243355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982473088022e-1 5.056720403976e-1 4.658648776156e-1 7.731018974475e-1 4.545698270474e-1 4.775686255589e-1 1.793014180728e-1 5.075192568812e-1 4.654021567027e-2 2.649528822468e-2 5.055666948625e-3 3.501374934448e-2 4.913107134381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985549553769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932821754184e-1 5.876051828172e-1 3.854611327691e-1 5.607850340901e-1 4.251676689454e-1 5.438864835881e-1 3.000866383254e-1 5.070809849550e-1 4.702812487560e-2 6.403700746690e-2 6.840459421683e-2 4.997736497449e-2 5.274716132608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973916113880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880889211366e-1 5.896992773087e-1 3.998691489551e-1 5.954687709566e-1 3.647863703366e-1 5.427020018247e-1 2.839453954230e-1 5.297306428115e-1 5.249994999266e-2 5.403056294290e-2 5.412669797806e-2 6.596427742918e-2 5.300409678392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982361610771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991130433778e-1 5.800524410973e-1 4.055797301869e-1 5.844865511814e-1 3.989058322099e-1 5.329099296919e-1 2.962256888625e-1 5.077316718749e-1 5.004251476271e-2 5.699007170821e-2 6.407414503338e-2 5.459673858580e-2 5.165325219779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991688431335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954318451425e-1 5.812884287048e-1 3.970393810912e-1 5.889316523508e-1 4.060130284615e-1 5.323923724361e-1 3.007793433522e-1 5.049180062326e-1 5.022676253590e-2 6.439653724305e-2 6.092703213668e-2 5.453807596578e-2 5.480596568152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032561719404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157593783945e-1 4.972475408223e-1 4.634200365613e-1 7.784123523005e-1 4.635217354462e-1 4.773598547830e-1 1.744983739414e-1 5.022757455333e-1 4.701494864479e-2 2.674224957714e-2 5.890810335393e-3 3.206031120942e-2 4.835838185455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000473599203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763877862356e-1 5.173767707162e-1 4.472394796980e-1 7.547010281326e-1 4.466905093428e-1 4.975991047823e-1 1.829711274049e-1 5.086042033886e-1 4.639519123793e-2 3.400049593004e-2 2.565532496356e-3 3.771449737210e-2 4.822787246574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994507046078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795040593981e-1 5.173396869121e-1 4.574725320320e-1 7.471820477631e-1 4.368774617875e-1 4.940442072831e-1 1.850180405544e-1 5.108623770250e-1 4.694712978572e-2 3.208701870480e-2 4.261170707697e-3 3.600430141472e-2 4.690701271031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012608893516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926737754559e-1 5.098791953363e-1 4.405411873260e-1 7.563184726804e-1 4.702019137333e-1 5.160118393479e-1 1.852349765714e-1 4.781392780745e-1 4.969307045468e-2 3.501584347569e-2 5.331256430270e-3 2.777553549816e-2 4.579254913181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009423393130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985414522116e-1 5.076338179122e-1 4.431390643627e-1 7.599730493288e-1 4.632201865302e-1 5.143289510912e-1 1.789810476369e-1 4.815819816092e-1 4.988701898273e-2 3.360831746474e-2 4.693892699815e-3 2.849685762348e-2 4.533775567648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975518279847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914497191753e-1 5.859295718865e-1 4.031528603087e-1 5.765758316047e-1 3.828813157006e-1 5.371667045016e-1 2.959116344743e-1 5.242170724676e-1 5.070224331933e-2 5.684012267213e-2 6.457729738631e-2 5.516044750852e-2 5.095345884164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546997727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816016412115e-1 5.156363787148e-1 4.627712210427e-1 7.508699360090e-1 4.473922349672e-1 4.912415681475e-1 1.875604401914e-1 4.935734375566e-1 4.802841248484e-2 3.402483592926e-2 5.063742725316e-3 3.257243939854e-2 4.521070934870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997399426862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834155441322e-1 5.149579583229e-1 4.499624130507e-1 7.590984090793e-1 4.553011946165e-1 4.928559746906e-1 1.810015250345e-1 4.980899758936e-1 4.635167251534e-2 3.164380685671e-2 4.513125146722e-3 3.348832315836e-2 4.671950436445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999907130500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803557385469e-1 5.175989453956e-1 4.493368750887e-1 7.600708244577e-1 4.588042523159e-1 4.973951363621e-1 1.761034157281e-1 4.956301876053e-1 4.624821788833e-2 3.413613715664e-2 2.803711327562e-3 3.362625056592e-2 4.779743806176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996749908439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830287513994e-1 5.166017878701e-1 4.566552149740e-1 7.636747204050e-1 4.447503080681e-1 4.952891371461e-1 1.722789567615e-1 5.006326097547e-1 4.757201147564e-2 3.493215786495e-2 1.995519955275e-3 3.277696355070e-2 4.656176921361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000568042057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834113836867e-1 5.144919575568e-1 4.535316120196e-1 7.655153230963e-1 4.475159239442e-1 4.913380339744e-1 1.760147921260e-1 5.040551703974e-1 4.587999700615e-2 3.412409965758e-2 3.403027780306e-3 3.355349927406e-2 4.773322153754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998135522585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885272803729e-1 5.132474391109e-1 4.523076318506e-1 7.657721422603e-1 4.539599677711e-1 5.025508596007e-1 1.674715122561e-1 4.910334386492e-1 4.841503999222e-2 3.500205603445e-2 2.787245819096e-3 3.208936751647e-2 4.497154135136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000806143098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879547719345e-1 5.130695671628e-1 4.494746057064e-1 7.713093398779e-1 4.557153330234e-1 5.033808933307e-1 1.677017895249e-1 4.895009074276e-1 4.835468501707e-2 3.539006323584e-2 2.063713971836e-3 3.169763489971e-2 4.519283798512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991905894162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800439156918e-1 5.170091848442e-1 4.519556278005e-1 7.457345271212e-1 4.466331359065e-1 5.021031471574e-1 1.891988776230e-1 4.941114081794e-1 4.882264398013e-2 3.555090444370e-2 3.710630557441e-3 3.151778061286e-2 4.551411024444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013184961440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922808703919e-1 5.097872764270e-1 4.812429149073e-1 7.408798841110e-1 4.406233970977e-1 4.634838736648e-1 2.002794431496e-1 5.224693273381e-1 4.545243827785e-2 2.477893175481e-2 8.209952147895e-3 3.570420332213e-2 4.799244885031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999680335586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787735717303e-1 5.176989530208e-1 4.458345966984e-1 7.599724743958e-1 4.464387775162e-1 5.025110209915e-1 1.764603008389e-1 5.055760881220e-1 4.723564252798e-2 3.346178480987e-2 2.443578128847e-3 3.577989063107e-2 4.749365617477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993240853830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802819360357e-1 5.186136039616e-1 4.480336397564e-1 7.453822582584e-1 4.482706645277e-1 4.994433444034e-1 1.842195738979e-1 5.047000969071e-1 4.699453478361e-2 3.292636070160e-2 4.299068817565e-3 3.277409665720e-2 4.730167512138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014394578770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991026877129e-1 5.056630689339e-1 4.945178314691e-1 7.362623657698e-1 4.477847785716e-1 4.516612993282e-1 2.032773509585e-1 5.147302414260e-1 4.492560466418e-2 2.452434844865e-2 9.804398683255e-3 3.493570165078e-2 4.720490115348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994903025820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764166132739e-1 5.188261117337e-1 4.488775551390e-1 7.425561285498e-1 4.418749701603e-1 5.052505188777e-1 1.914805133179e-1 5.025948045327e-1 4.844592507648e-2 3.544067445754e-2 4.521668613788e-3 3.270630128351e-2 4.591124080409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991809758880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759511889292e-1 5.214975144106e-1 4.408006122948e-1 7.494726460742e-1 4.414481853688e-1 5.061423227072e-1 1.784893717721e-1 5.128301183963e-1 4.769734289674e-2 3.278547632087e-2 2.600990838249e-3 3.393896531225e-2 4.815502355915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998178890988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752460305909e-1 5.204287069483e-1 4.496424866931e-1 7.516183586906e-1 4.378418130373e-1 5.009420291898e-1 1.791511639334e-1 5.141841739362e-1 4.732413270916e-2 3.249029973857e-2 2.561974850723e-3 3.863413307851e-2 4.811358759176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024922614292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064134608005e-1 5.002374390603e-1 4.823327789666e-1 7.682255978862e-1 4.530441953397e-1 4.620612493219e-1 1.832538190925e-1 5.072738718714e-1 4.562383060168e-2 2.582192539644e-2 7.777104233356e-3 3.539368108155e-2 4.746366063948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996377680876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794699271988e-1 5.179148437438e-1 4.484649842984e-1 7.583218705842e-1 4.467985238237e-1 5.006558127236e-1 1.788952821843e-1 5.027203136591e-1 4.685315393914e-2 3.404351465783e-2 2.570909232143e-3 3.232056526678e-2 4.734797956437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995685229369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822335085170e-1 5.166552485759e-1 4.468205649143e-1 7.581554371776e-1 4.488554573117e-1 5.035484942509e-1 1.772138845093e-1 4.997344996423e-1 4.777175898015e-2 3.373467542437e-2 3.178356493383e-3 3.133462742695e-2 4.644871614497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003152535259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837011843786e-1 5.152432058872e-1 4.545340220715e-1 7.520492243403e-1 4.468349500166e-1 4.997490285467e-1 1.794527340987e-1 5.032089727252e-1 4.828136205153e-2 3.317856199438e-2 3.656084821254e-3 3.676212043903e-2 4.650108388804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021853551018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026523099281e-1 5.037570769664e-1 4.915816304153e-1 7.521556961174e-1 4.536208574041e-1 4.550416746551e-1 1.933328562717e-1 5.089918947792e-1 4.489560406738e-2 2.427852571602e-2 8.945798218955e-3 3.524512044012e-2 4.735450603789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995341886517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815964611294e-1 5.164791125022e-1 4.515051520475e-1 7.542146650659e-1 4.464873391243e-1 5.023428388733e-1 1.799169493221e-1 4.983551854973e-1 4.822230914834e-2 3.479650122263e-2 3.378842867937e-3 3.194560848936e-2 4.610092122642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995178861469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841908719052e-1 5.163432895373e-1 4.497225615611e-1 7.644157423612e-1 4.529672959728e-1 4.976602797593e-1 1.693679550602e-1 4.992522973262e-1 4.671466487148e-2 3.276889926039e-2 2.119207849549e-3 3.228994645454e-2 4.736584954994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993247670047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788952914118e-1 5.187024894107e-1 4.509622547199e-1 7.526266550135e-1 4.491797157529e-1 4.951720786392e-1 1.811063937213e-1 5.027093610475e-1 4.729335242471e-2 3.225115899001e-2 3.900956962562e-3 3.377675795547e-2 4.667120399703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995506701102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800874915309e-1 5.168782145612e-1 4.658741629494e-1 7.454119649095e-1 4.462066418598e-1 4.863970100661e-1 1.918174154720e-1 4.965222502920e-1 4.779684881402e-2 3.389727127202e-2 6.100405636667e-3 3.330865906306e-2 4.520836467587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011597201182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934979412696e-1 5.090434333618e-1 4.779592909003e-1 7.514760255700e-1 4.500453061353e-1 4.638167180700e-1 1.920873420791e-1 5.130158231427e-1 4.502041328285e-2 2.575105594992e-2 7.865805804834e-3 3.410246405013e-2 4.791558156537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996028654845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819933422562e-1 5.167204691418e-1 4.470743347876e-1 7.510920600250e-1 4.541255143904e-1 5.041826219962e-1 1.806497330903e-1 4.955458659907e-1 4.764583585418e-2 3.431811391303e-2 3.853876260792e-3 3.294842518322e-2 4.587846195581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997589452941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813440111231e-1 5.171075611159e-1 4.475063079414e-1 7.686978409845e-1 4.513822687144e-1 5.031712537663e-1 1.697025323916e-1 4.966512121269e-1 4.839107663923e-2 3.367912705806e-2 1.987978942001e-3 3.174044910294e-2 4.622783303468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001346368142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772499898313e-1 5.192205890182e-1 4.548401647890e-1 7.564655384983e-1 4.507231831614e-1 4.912261176026e-1 1.827317177039e-1 5.018017447043e-1 4.608562855452e-2 3.548997411396e-2 3.819672371677e-3 3.392615859757e-2 4.776588919497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003715114970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839223733238e-1 5.149265695580e-1 4.530393325248e-1 7.572037586009e-1 4.543065120932e-1 4.923877835804e-1 1.792157082622e-1 5.018109160011e-1 4.618654777386e-2 3.295761172206e-2 3.803122287293e-3 3.638415968550e-2 4.757071955711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995245340317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775125643257e-1 5.187328997998e-1 4.448880313847e-1 7.506000440965e-1 4.396680480067e-1 5.072923278004e-1 1.818161760428e-1 5.072530191124e-1 4.819427738974e-2 3.411764998223e-2 2.992581586014e-3 3.547001187714e-2 4.670770891326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016881766723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975963783427e-1 5.074305804401e-1 4.398158961710e-1 7.617799196312e-1 4.714643618592e-1 5.122222562754e-1 1.845118563501e-1 4.799333035741e-1 4.826461640045e-2 3.422176392571e-2 5.447120468274e-3 2.698341731929e-2 4.721029596575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985130106164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905628744395e-1 5.867672668295e-1 3.876343079136e-1 5.855138278882e-1 3.893818940679e-1 5.487775483850e-1 2.934653551864e-1 5.201599118957e-1 5.177724297142e-2 5.960908961212e-2 6.085065017624e-2 5.688551330572e-2 5.374462349263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018151653278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948186049831e-1 5.084896107696e-1 4.878692850654e-1 7.451401613044e-1 4.510564284715e-1 4.586647803860e-1 1.978738059029e-1 5.101465078557e-1 4.511423301518e-2 2.428091901439e-2 8.734918204247e-3 3.848418410807e-2 4.747821419765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013538264972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900208397112e-1 5.132519823840e-1 4.696831934207e-1 7.658277509652e-1 4.340556898445e-1 4.761466639419e-1 1.723619777792e-1 5.267363575023e-1 4.698043308052e-2 2.607934261155e-2 4.019035926719e-3 3.874582066078e-2 4.962917714367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978580010812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937784162984e-1 5.865725835156e-1 3.784337695658e-1 5.798371864153e-1 3.956945474331e-1 5.504330460598e-1 2.924638791423e-1 5.209282859823e-1 5.025813636369e-2 6.111441484220e-2 6.400708059130e-2 5.170251208095e-2 5.335615252124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016336442322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953377723426e-1 5.078252646284e-1 4.449565228599e-1 7.564429681365e-1 4.795610308269e-1 5.072130521391e-1 1.914037357013e-1 4.731415515526e-1 4.677865390020e-2 3.399802878076e-2 6.991190943076e-3 2.589281020702e-2 4.679386030326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011744428005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939187471664e-1 5.085358014083e-1 4.619745225645e-1 7.603624428873e-1 4.597454558345e-1 4.962871635867e-1 1.870315595949e-1 4.828088336325e-1 4.836163876630e-2 3.083442631317e-2 7.676118210656e-3 2.870238954116e-2 4.550532849904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995069068459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786829019613e-1 5.187984000678e-1 4.402574792208e-1 7.524175670891e-1 4.538438005274e-1 5.033498556096e-1 1.774344915178e-1 5.052161049329e-1 4.598960362814e-2 3.312216701956e-2 2.913196725573e-3 3.400178683742e-2 4.904171332144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995959244939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799662290961e-1 5.175267156649e-1 4.412220292863e-1 7.541908807217e-1 4.603965640041e-1 5.023387624976e-1 1.789571234257e-1 4.980932783511e-1 4.555536690413e-2 3.331703101670e-2 3.867050421129e-3 3.232642612637e-2 4.820178742290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015045972248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006336965317e-1 5.070008463776e-1 4.622232698260e-1 7.518566184028e-1 4.615539615408e-1 5.078414519022e-1 1.840208821991e-1 4.774371622864e-1 4.967544278602e-2 3.520595982534e-2 5.575207276090e-3 2.719279638638e-2 4.482867690815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039257273230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.111400802172e-1 5.039467233383e-1 4.807024789797e-1 7.611222388243e-1 4.996401654468e-1 4.874053485635e-1 1.861733917356e-1 4.487901526037e-1 4.824150675507e-2 2.886875687417e-2 1.313431885800e-2 2.448334457577e-2 4.560876645810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974313136862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978718809434e-1 5.870559436878e-1 4.198740144190e-1 5.486261256039e-1 3.973385560733e-1 5.055904782995e-1 2.884254851806e-1 5.541170624842e-1 4.970098625768e-2 4.246783403191e-2 7.163006481991e-2 6.399654244003e-2 4.761816262125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996786977942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973529638251e-1 5.829965350144e-1 3.755531458613e-1 6.081543708151e-1 4.075225484922e-1 5.118978049739e-1 2.881609330455e-1 5.398964469480e-1 6.118833338322e-2 6.647275345386e-2 5.011747482884e-2 5.751975330116e-2 4.995391399901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024082929881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014432814047e-1 5.057869858109e-1 4.596628924152e-1 7.602536037214e-1 4.553124582970e-1 5.073124249546e-1 1.780647566551e-1 4.913425773670e-1 4.961664548066e-2 3.468313995767e-2 3.278195830112e-3 2.995384037354e-2 4.737212761286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990053680867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004520560010e-1 5.802890073812e-1 4.088037502060e-1 5.945503463343e-1 3.767800071991e-1 5.323779157369e-1 2.963676869024e-1 5.220650016209e-1 5.272773473359e-2 5.444605812089e-2 5.732863794825e-2 6.019775907675e-2 5.366771960606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980095766300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897302590254e-1 5.879523827695e-1 3.821431790797e-1 5.538047343508e-1 4.233708947657e-1 5.429823441314e-1 3.065685038958e-1 5.082869365323e-1 4.651660963841e-2 6.498866209031e-2 6.891661283843e-2 5.090324955043e-2 5.393139763211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019580938828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016121491318e-1 5.048147503864e-1 4.619739320390e-1 7.695250572479e-1 4.533637817802e-1 4.795916824946e-1 1.768394794731e-1 5.093974612845e-1 4.633291472112e-2 2.702700413158e-2 4.857175215161e-3 3.517642600971e-2 4.906912491299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995178343675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791923428918e-1 5.171039040223e-1 4.568865033332e-1 7.529759307052e-1 4.419532554782e-1 4.950061403705e-1 1.810857255097e-1 5.061525699202e-1 4.752642772003e-2 3.066603292788e-2 3.669190154155e-3 3.644830771364e-2 4.651201292845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978098228984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891054381141e-1 5.892894383204e-1 3.907915765465e-1 5.544871729755e-1 4.188862200550e-1 5.453926872365e-1 2.957977330726e-1 5.158914716106e-1 4.683587415879e-2 6.018273807616e-2 6.959485479658e-2 4.947262812034e-2 5.237039590108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998929404035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026523032020e-1 5.783721946853e-1 3.978128497884e-1 6.040193233437e-1 3.960262101877e-1 5.333184437677e-1 2.922901024475e-1 5.120962299470e-1 5.219941043856e-2 5.892740535878e-2 5.561754816776e-2 5.941878374602e-2 5.617859895453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018710366422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021562022138e-1 5.035468031228e-1 4.891922522335e-1 7.562350857958e-1 4.510997520819e-1 4.539221089142e-1 1.892259394067e-1 5.127682107087e-1 4.535443999168e-2 2.509268577254e-2 7.252206975726e-3 3.518413956218e-2 4.768053964207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995495956058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848942087321e-1 5.155395798273e-1 4.525311504063e-1 7.523485275969e-1 4.492973179496e-1 4.952110895559e-1 1.796643680680e-1 5.032400410060e-1 4.676350743152e-2 3.176216104878e-2 3.897221839612e-3 3.347127274096e-2 4.687550985455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973042612880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848326919514e-1 5.926460744161e-1 4.029274902144e-1 5.563059480260e-1 3.930013912557e-1 5.404318853476e-1 2.978519965552e-1 5.271465048077e-1 4.831410415238e-2 5.713464459097e-2 6.832128958045e-2 5.320601973265e-2 5.092257224971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027692449032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010399999671e-1 5.087102279245e-1 4.327458834620e-1 7.720374032416e-1 5.067242134123e-1 5.209866701266e-1 1.740368099062e-1 4.512936694563e-1 4.897388637826e-2 3.221921346977e-2 9.348640352149e-3 2.319222896810e-2 4.638360236726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994962948679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786298711335e-1 5.175784852583e-1 4.563536588270e-1 7.466489942377e-1 4.400861381474e-1 5.058890121724e-1 1.851261099574e-1 4.982546478661e-1 4.982072170655e-2 3.596865093215e-2 3.015447774105e-3 3.230141623921e-2 4.528979442699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990222008150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774961661554e-1 5.189239032915e-1 4.486259894440e-1 7.510176250022e-1 4.433079613218e-1 5.034053134089e-1 1.783204349092e-1 5.056062618972e-1 4.757542557623e-2 3.310966022213e-2 3.127224623448e-3 3.321636929005e-2 4.648967300833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036013195652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187367796290e-1 4.966366767258e-1 4.787927942822e-1 7.469381546729e-1 4.855088207771e-1 4.832077073047e-1 2.040258922747e-1 4.628043631087e-1 4.775504655605e-2 2.575635377109e-2 1.381534530339e-2 2.766602446963e-2 4.436923677672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985152905769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.833263028511e-1 5.881293325500e-1 3.899232345245e-1 5.869313673640e-1 3.944619424458e-1 5.361252222106e-1 3.026534468034e-1 5.147235447801e-1 5.066968283889e-2 6.286702985703e-2 5.799512183674e-2 5.953500693052e-2 5.781167077657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021974441722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.050061653018e-1 5.032702283840e-1 4.722830110555e-1 7.630596376941e-1 4.587220250015e-1 4.697500309983e-1 1.826350286327e-1 5.053523087629e-1 4.590689565891e-2 2.681493422015e-2 5.572630274872e-3 3.500315661593e-2 4.859838912184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016863842513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002388712567e-1 5.048156666704e-1 4.686458361183e-1 7.533746812252e-1 4.486721534785e-1 4.908387150240e-1 1.936732356939e-1 4.947250713979e-1 4.782358009801e-2 3.039804682778e-2 6.589942785739e-3 3.136346168054e-2 4.570458025625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011947715651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917278881774e-1 5.094223500471e-1 4.613665059867e-1 7.517320148235e-1 4.494090179007e-1 4.929001018209e-1 1.975350684416e-1 4.943064966818e-1 4.787993602793e-2 3.040530740848e-2 7.822104006868e-3 3.133912217217e-2 4.610180215584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992726047194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000559565006e-1 5.788147072122e-1 4.076130263001e-1 5.796333012862e-1 4.011376334846e-1 4.721027474707e-1 3.029149679711e-1 5.630822296453e-1 5.282482563894e-2 4.802739592232e-2 6.847633664177e-2 6.685299295666e-2 5.118992616310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995707697489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058062581978e-1 5.763040835130e-1 3.964526917464e-1 6.047967850623e-1 4.086251999357e-1 4.726787007029e-1 2.942342765490e-1 5.523465801568e-1 5.627318282775e-2 5.487487202629e-2 5.950980820161e-2 6.268376569037e-2 5.112149287920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008681714061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933544642846e-1 5.089672936564e-1 4.589402207728e-1 7.523086568866e-1 4.467396670236e-1 4.970488005784e-1 1.944806408754e-1 4.929151844872e-1 4.839296985343e-2 3.239399497749e-2 6.323635594939e-3 3.105228470359e-2 4.576390036664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013680088791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888115798176e-1 5.132858701209e-1 4.686328892951e-1 7.549730709892e-1 4.442719581773e-1 4.772643483955e-1 1.841831588208e-1 5.202063676073e-1 4.585625965491e-2 2.593948875849e-2 5.408559971904e-3 3.577606067340e-2 4.907047650888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998308017786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768665339939e-1 5.197978208162e-1 4.335074655243e-1 7.552193329312e-1 4.489205327684e-1 5.100139800146e-1 1.802302360921e-1 5.062556149020e-1 4.708233408624e-2 3.382508291975e-2 3.006239004104e-3 3.505056578599e-2 4.853227894752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995353000164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764238879669e-1 5.201905433751e-1 4.486052038006e-1 7.526608847262e-1 4.435736900569e-1 4.980137625499e-1 1.807336957729e-1 5.081521987890e-1 4.655067605178e-2 3.357583910276e-2 3.569985870906e-3 3.482534335023e-2 4.847728875085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017272380734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970220014909e-1 5.069239187812e-1 4.655887422162e-1 7.630495522201e-1 4.469841290203e-1 4.794853592317e-1 1.819890214751e-1 5.147193746088e-1 4.601740922129e-2 2.668171147948e-2 5.180128636707e-3 3.492359541891e-2 4.870743693280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994363181556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771794507991e-1 5.198664033013e-1 4.461835327222e-1 7.527727597079e-1 4.440499023946e-1 5.075292857058e-1 1.777977101191e-1 5.040660008504e-1 4.829141677322e-2 3.414890650053e-2 2.451031855625e-3 3.325036672423e-2 4.677641410154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993644619786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753012024260e-1 5.199677412806e-1 4.451583331090e-1 7.504794941286e-1 4.383517488304e-1 5.046583175793e-1 1.811525106001e-1 5.133220743787e-1 4.760558437134e-2 3.342941922246e-2 2.782370532099e-3 3.390203125406e-2 4.753379207361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997441055979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779244086794e-1 5.180041833006e-1 4.476188292260e-1 7.604393640758e-1 4.441348210429e-1 5.027447080621e-1 1.759754398512e-1 5.059225902558e-1 4.702286856779e-2 3.324990389722e-2 2.339694545817e-3 3.469842150835e-2 4.736582296555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997324122094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808336956214e-1 5.172990996592e-1 4.445574676803e-1 7.615798348895e-1 4.432026515780e-1 5.065689904698e-1 1.713029875300e-1 5.083779417398e-1 4.684166629402e-2 3.276329626703e-2 1.677681080742e-3 3.438556363538e-2 4.793324564922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020443791548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996672374949e-1 5.053853206456e-1 4.669496528432e-1 7.605487744579e-1 4.605778194623e-1 5.011124470575e-1 1.821950312635e-1 4.800322028466e-1 4.959189109127e-2 3.492788117472e-2 5.751770666094e-3 2.836380120837e-2 4.533996133633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993544459284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780139336904e-1 5.179282938768e-1 4.362083578900e-1 7.522296075054e-1 4.567973934669e-1 5.115902313249e-1 1.814296259827e-1 4.949790054130e-1 4.698474669122e-2 3.586245161320e-2 3.384131911321e-3 3.095914538503e-2 4.717753453305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017835797188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004253175712e-1 5.051051597341e-1 4.540157970544e-1 7.497733895756e-1 4.850379231958e-1 5.060725070389e-1 1.920794370949e-1 4.643473757800e-1 4.747171417018e-2 3.309006575923e-2 7.504027441611e-3 2.723559254796e-2 4.567749022394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997542459280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024417072142e-1 5.793737708249e-1 3.881306299532e-1 6.102966569368e-1 3.966920616999e-1 5.090981987326e-1 2.919297107134e-1 5.379090085825e-1 6.083964490209e-2 6.541740600720e-2 5.189785888400e-2 5.325607334591e-2 5.025973148347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014841332988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949045400579e-1 5.098567475348e-1 4.623699746626e-1 7.496902128348e-1 4.655402375403e-1 5.018564307264e-1 1.877991895584e-1 4.807346172704e-1 4.793370036723e-2 3.391339751350e-2 6.701890267985e-3 2.716375986108e-2 4.637663479288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983670672679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936866803231e-1 5.839415778388e-1 4.078772460119e-1 5.763961880507e-1 3.986771571913e-1 5.047909986945e-1 2.916584418387e-1 5.473477910923e-1 5.437138603635e-2 5.338893978536e-2 6.267837746502e-2 6.195682855242e-2 4.689905979828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995815690275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059477604342e-1 5.779883400636e-1 4.142590475531e-1 5.916615164243e-1 3.963396934873e-1 5.028259017454e-1 2.911079372976e-1 5.374503094358e-1 5.584402924982e-2 5.712177316556e-2 6.052627337162e-2 5.711430388970e-2 4.762880415751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017776228412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013281750116e-1 5.038526993490e-1 4.612177558150e-1 7.498408723770e-1 4.870278228755e-1 4.983014586788e-1 1.943436484975e-1 4.616593934531e-1 4.696064853860e-2 3.181308182299e-2 8.617838673057e-3 2.753968832049e-2 4.527314499904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993925336911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836002001078e-1 5.162233490290e-1 4.507248155186e-1 7.575237217288e-1 4.447815426989e-1 5.006289091697e-1 1.742716922547e-1 5.056900430865e-1 4.715687981757e-2 3.124246176773e-2 2.806276916497e-3 3.223495640006e-2 4.704048841508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993255750167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797396651365e-1 5.177191362852e-1 4.375580029729e-1 7.527006879781e-1 4.519378496738e-1 5.068099282064e-1 1.807331248715e-1 5.025749974738e-1 4.607547705335e-2 3.295290211189e-2 3.294544910457e-3 3.272444081125e-2 4.843499268143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994983790714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800979384740e-1 5.183320118291e-1 4.416454912746e-1 7.516694929835e-1 4.543538038104e-1 5.036657352255e-1 1.787322738641e-1 5.024996972936e-1 4.577897193708e-2 3.325061929530e-2 3.290637213369e-3 3.281817905228e-2 4.884893846082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994496416787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797360406113e-1 5.178160382056e-1 4.496366161756e-1 7.556559861779e-1 4.442477481178e-1 5.054102175218e-1 1.766394557338e-1 5.011997070313e-1 4.813029378577e-2 3.362643425966e-2 2.690312105857e-3 3.322320478725e-2 4.648436227318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994357203584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838407230791e-1 5.159288288734e-1 4.500518652749e-1 7.606802068805e-1 4.458708524951e-1 4.980233650870e-1 1.725879226050e-1 5.061648857926e-1 4.663125729879e-2 3.207566567059e-2 2.389062062702e-3 3.252668487404e-2 4.758588359063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995397724013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819854565731e-1 5.168546145832e-1 4.446675516126e-1 7.600558462166e-1 4.495710588604e-1 5.070210722411e-1 1.721861868893e-1 5.021118943558e-1 4.758675132136e-2 3.237427561806e-2 1.856245212131e-3 3.203806857729e-2 4.708870195191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995095392601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798559531808e-1 5.172652528559e-1 4.492271042661e-1 7.573579355830e-1 4.466518083776e-1 5.027456914807e-1 1.770321107623e-1 5.015425207773e-1 4.775666753793e-2 3.298012196161e-2 2.425581823798e-3 3.364162500345e-2 4.661301899032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018281092578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981949136697e-1 5.075882137806e-1 4.778389251555e-1 7.571071078333e-1 4.500559409899e-1 4.670915545477e-1 1.838235312318e-1 5.144856648545e-1 4.540183892043e-2 2.546457760084e-2 5.490457928781e-3 3.667622682353e-2 4.906213924184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997180676772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786731874094e-1 5.182834363653e-1 4.453875268138e-1 7.547978798535e-1 4.481465287712e-1 5.061186834640e-1 1.786671519937e-1 5.025675820275e-1 4.816073343609e-2 3.350034717361e-2 2.714080803565e-3 3.367328964795e-2 4.649024901277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995476220434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818041107991e-1 5.166362968703e-1 4.498468418996e-1 7.593081860300e-1 4.437154026848e-1 5.022786024433e-1 1.748686765186e-1 5.032476936615e-1 4.800824140444e-2 3.374720629439e-2 2.404023321172e-3 3.306070499042e-2 4.655023351647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019638727881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982164636276e-1 5.073028184158e-1 4.503662922719e-1 7.600084583779e-1 4.806808399095e-1 5.024505321795e-1 1.833819822388e-1 4.756252938773e-1 4.741673259107e-2 3.359106748203e-2 5.713759551380e-3 2.789094127866e-2 4.699354607908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992543086606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983633767731e-1 5.835706263192e-1 3.918351734331e-1 5.882274753233e-1 4.073637256504e-1 5.377624867339e-1 2.903466060109e-1 5.123163323064e-1 4.929800621061e-2 6.238333329827e-2 5.978389966037e-2 5.640824352764e-2 5.488380135918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996840792272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765224180318e-1 5.190761935805e-1 4.502152176149e-1 7.572995330356e-1 4.432428290887e-1 4.986315293700e-1 1.803055413068e-1 5.055316680397e-1 4.752219239637e-2 3.371954165551e-2 2.576919562401e-3 3.512509884850e-2 4.707210974070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008010150283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890704459385e-1 5.137851071845e-1 4.692210098547e-1 7.568947885546e-1 4.422739154444e-1 4.720742707425e-1 1.813926016753e-1 5.217712505435e-1 4.591116760184e-2 2.552527815699e-2 5.484633019758e-3 3.537195948049e-2 4.923372208639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974846579914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937014966046e-1 5.879682304247e-1 3.941169088158e-1 5.812863022621e-1 3.850754338467e-1 5.468988174744e-1 2.808225857395e-1 5.266372849957e-1 5.048211611368e-2 5.668401826116e-2 6.201208610097e-2 5.750641302043e-2 5.165488625384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036698425311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156792039968e-1 4.978183202612e-1 4.751386329325e-1 7.719101167947e-1 4.716083322799e-1 4.698964519945e-1 1.800439905405e-1 4.946778248500e-1 4.628800233044e-2 2.681255409212e-2 8.947559875499e-3 2.944790093830e-2 4.842953442469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020848626895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950288295698e-1 5.089931242430e-1 4.471297670816e-1 7.685503283643e-1 4.675220266323e-1 5.014111895272e-1 1.755630731784e-1 4.909627128220e-1 4.735212209805e-2 3.623426561753e-2 4.857240991719e-3 2.930761616264e-2 4.793633060646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006076479217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832598998940e-1 5.138493299696e-1 4.446037615266e-1 7.744475364332e-1 4.540381412501e-1 4.993856565130e-1 1.715259268752e-1 4.991459830710e-1 4.663166374710e-2 3.430681906777e-2 1.644414823489e-3 3.558488836589e-2 4.765245767966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999728395594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797146925253e-1 5.165411524785e-1 4.476731528408e-1 7.533191961325e-1 4.545858488430e-1 4.982152322625e-1 1.823365288259e-1 4.994507901230e-1 4.665767875676e-2 3.509395074330e-2 2.904024208767e-3 3.576328229888e-2 4.747286555527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992925635865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773176630384e-1 5.197595278314e-1 4.460921102683e-1 7.513345471490e-1 4.439315480426e-1 5.085575906203e-1 1.794176395812e-1 5.007283983518e-1 4.915720268746e-2 3.379583766999e-2 2.470517914101e-3 3.419525732199e-2 4.616779538896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985984427835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913692163491e-1 5.858048533912e-1 3.853588968104e-1 5.912567302007e-1 3.943583412194e-1 5.458736621829e-1 2.896954768942e-1 5.194812397712e-1 5.023038857040e-2 6.214083862600e-2 5.964258103277e-2 5.573026550635e-2 5.504193728078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981005756194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952489110275e-1 5.853082949931e-1 3.947299509729e-1 5.814879842931e-1 3.917833823921e-1 5.437431344020e-1 2.888834371500e-1 5.201526001861e-1 5.052840173228e-2 5.788621139205e-2 6.357590683939e-2 5.607610336263e-2 5.160143745109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014001766627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932606223617e-1 5.108229945909e-1 4.763707395332e-1 7.587123433239e-1 4.464437573416e-1 4.657822338470e-1 1.834381242734e-1 5.182626893469e-1 4.584861457216e-2 2.512214311659e-2 5.925641291346e-3 3.529760946269e-2 4.871425356603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996758381977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799826955117e-1 5.174294867796e-1 4.481128177963e-1 7.553498382366e-1 4.473908778158e-1 5.030362795250e-1 1.782733415963e-1 5.032698618975e-1 4.780556907694e-2 3.310261182320e-2 2.517147241850e-3 3.381016283691e-2 4.667769183948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997308674714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791851832713e-1 5.185810040795e-1 4.414919924313e-1 7.568959322647e-1 4.445043340067e-1 5.077280920409e-1 1.761209615394e-1 5.089299276884e-1 4.712413676023e-2 3.292680046613e-2 2.054857090254e-3 3.336833629815e-2 4.839711677726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011546493270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921530392185e-1 5.106308314821e-1 4.435002218021e-1 7.536195663058e-1 4.751406232228e-1 5.105400757665e-1 1.846418442322e-1 4.803306753284e-1 4.770797636991e-2 3.322593932981e-2 5.670229241892e-3 2.762446309635e-2 4.676100787377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994964111846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795017917768e-1 5.180973906652e-1 4.501395315882e-1 7.542452519453e-1 4.404593001936e-1 5.064391808069e-1 1.771894406500e-1 5.044946695415e-1 4.836636206210e-2 3.344348324787e-2 2.669064398801e-3 3.340468950464e-2 4.651395546447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994287296437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837189960905e-1 5.167241297079e-1 4.422706198259e-1 7.503930406926e-1 4.570928330406e-1 5.010934073573e-1 1.800166023132e-1 4.998036371572e-1 4.542636434478e-2 3.290152157798e-2 3.873458050920e-3 3.242562483589e-2 4.854706144206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976310981949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943114706985e-1 5.861954682168e-1 4.319185679313e-1 5.480584062535e-1 3.879935903118e-1 4.957530108685e-1 2.968576965526e-1 5.583485388390e-1 4.996956321453e-2 4.336136472594e-2 7.248843436725e-2 6.446408137134e-2 4.659078859771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017974976094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923012025152e-1 5.122674755030e-1 4.662138890609e-1 7.552661105178e-1 4.689786831893e-1 4.962983942446e-1 1.845142370519e-1 4.804275560619e-1 4.746918228377e-2 3.223487101299e-2 7.277346536829e-3 2.784731155768e-2 4.687871655863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998427796133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773831489382e-1 5.194837058690e-1 4.460059459362e-1 7.586998845742e-1 4.443670535640e-1 5.051904789903e-1 1.758393961022e-1 5.072121390721e-1 4.769651093759e-2 3.423044229983e-2 2.096199514706e-3 3.265732684284e-2 4.756556349137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002153559064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808008518412e-1 5.157259717036e-1 4.523900563292e-1 7.604864415959e-1 4.429711516820e-1 5.009734343163e-1 1.808076294912e-1 5.033499191920e-1 4.779516294855e-2 3.427256155935e-2 3.173179804525e-3 3.315005806257e-2 4.625714053805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995420541716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789624183759e-1 5.176400447714e-1 4.424164137441e-1 7.533289522137e-1 4.537954422027e-1 5.060040563216e-1 1.806288501004e-1 4.971776526675e-1 4.736501186508e-2 3.522881305700e-2 3.310853355060e-3 3.267048622115e-2 4.689154682046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019944871513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965544249882e-1 5.068605165297e-1 4.638362298009e-1 7.701435950384e-1 4.507553661243e-1 5.026492973211e-1 1.776930669989e-1 4.881433163311e-1 4.961770288732e-2 3.340857834166e-2 5.513548688577e-3 2.899265077939e-2 4.577657768392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002150636385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834210051881e-1 5.158664765621e-1 4.535875861649e-1 7.635402980571e-1 4.412003543586e-1 5.061231616302e-1 1.713333405167e-1 5.012425152754e-1 4.951515733974e-2 3.668406697021e-2 1.688736782321e-3 3.256957501953e-2 4.537836252002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997312890472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768974198856e-1 5.190797131646e-1 4.492865067136e-1 7.566317521683e-1 4.479374804401e-1 4.988926469495e-1 1.772454261521e-1 5.061162320010e-1 4.666474317757e-2 3.503631230982e-2 2.852499907093e-3 3.293746037280e-2 4.773469722966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015928397215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928906851087e-1 5.105280493968e-1 4.470538157448e-1 7.583382619752e-1 4.799742125554e-1 5.075533314174e-1 1.821801134048e-1 4.760017283230e-1 4.777730470837e-2 3.386890505341e-2 5.848531054366e-3 2.692769044395e-2 4.698576802881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999177312815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817727466073e-1 5.169635574923e-1 4.453169490531e-1 7.635895246791e-1 4.503671230045e-1 5.016531643533e-1 1.731839091273e-1 5.028396286311e-1 4.670593789851e-2 3.346726917691e-2 1.888470985101e-3 3.335471753411e-2 4.807431427227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997955608609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834415323660e-1 5.151965172341e-1 4.435551612563e-1 7.640228515166e-1 4.520049865157e-1 5.025203025572e-1 1.726624632890e-1 5.023268978612e-1 4.663992285510e-2 3.296160336823e-2 2.263839759089e-3 3.297488565112e-2 4.738464437919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998042362735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797622738990e-1 5.173244362296e-1 4.465892917251e-1 7.540325064442e-1 4.425543444899e-1 5.043590972510e-1 1.807720361366e-1 5.086603683251e-1 4.755267243192e-2 3.183181693167e-2 2.936592081353e-3 3.451808834757e-2 4.714883844204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986695180556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944638670627e-1 5.851042409712e-1 3.975644512142e-1 5.948727679825e-1 3.834552109035e-1 5.400727051552e-1 2.869719796406e-1 5.225061670132e-1 5.139586237052e-2 5.861444767316e-2 5.749388478665e-2 6.017257519979e-2 5.400702058239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975443263232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950318100006e-1 5.860755963199e-1 3.788586658527e-1 5.799711790669e-1 4.023620868640e-1 5.512763406570e-1 2.837733639760e-1 5.210812868924e-1 4.835232401473e-2 6.109099755910e-2 6.412648586666e-2 5.076919602943e-2 5.267393013237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014898256856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912974004385e-1 5.105457239475e-1 4.614504311975e-1 7.677385977547e-1 4.487204796324e-1 4.805910108426e-1 1.765364016625e-1 5.170946229872e-1 4.644093674636e-2 2.644117950930e-2 4.139702752221e-3 3.440940987608e-2 4.949235950907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996145907947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768252638450e-1 5.189033056590e-1 4.523070833391e-1 7.522391025586e-1 4.427371982763e-1 4.983157669223e-1 1.804624810966e-1 5.078232576110e-1 4.735837119383e-2 3.476299288051e-2 2.879738568433e-3 3.459213622498e-2 4.693920977180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021856899248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994501775395e-1 5.064717040001e-1 4.618947661123e-1 7.653196539992e-1 4.568366834641e-1 4.796859658294e-1 1.769318913309e-1 5.115495414271e-1 4.621017375422e-2 2.673397648079e-2 3.801409916096e-3 3.699203709507e-2 4.997891829946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016168834345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962835157320e-1 5.086130141161e-1 4.424590438151e-1 7.660904043100e-1 4.686104514146e-1 5.111118230366e-1 1.758119227606e-1 4.848305918791e-1 4.886524378234e-2 3.352825351610e-2 3.505872403326e-3 2.942806670488e-2 4.703063087432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997910157445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787399796498e-1 5.177521931690e-1 4.497820296118e-1 7.612953683673e-1 4.399986474755e-1 5.051481897371e-1 1.764519503800e-1 5.047161626526e-1 4.848357627134e-2 3.432757382723e-2 2.174453325118e-3 3.288288190830e-2 4.615715107040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997731616318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787220454555e-1 5.179868825921e-1 4.405025162050e-1 7.628116984952e-1 4.478647380669e-1 5.052840531464e-1 1.723608870601e-1 5.082516418081e-1 4.679022667700e-2 3.461011348515e-2 1.695323772356e-3 3.271111968840e-2 4.814036986622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986168641230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865487456072e-1 5.864722222321e-1 4.009044863105e-1 5.877481599450e-1 3.842099239258e-1 5.357449535058e-1 2.981720444810e-1 5.208126350568e-1 5.169497143598e-2 5.994830637093e-2 5.961647831841e-2 6.008573742571e-2 5.420997661520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014191415071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959768102999e-1 5.080907794737e-1 4.506609182684e-1 7.542146982770e-1 4.663898661187e-1 5.035100030382e-1 1.845885124716e-1 4.879610647042e-1 4.754255227026e-2 3.307386569913e-2 5.188868057725e-3 2.943025905679e-2 4.756321733530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992613920817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770569522003e-1 5.196237377577e-1 4.421115683920e-1 7.538698650279e-1 4.441718910040e-1 5.085582466636e-1 1.783070470468e-1 5.055841898393e-1 4.807344342835e-2 3.331089428204e-2 2.546468795408e-3 3.265673309049e-2 4.674288328868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993224303049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763643444180e-1 5.188613056304e-1 4.506951460263e-1 7.530114000830e-1 4.360759237203e-1 5.016340066783e-1 1.809862942540e-1 5.122470978895e-1 4.785542969129e-2 3.238295118689e-2 2.785861230667e-3 3.349916739093e-2 4.682537484920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017377840546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974912790628e-1 5.074857376589e-1 4.465347674114e-1 7.532828091638e-1 4.813034639609e-1 5.069452478158e-1 1.883375705568e-1 4.746935499615e-1 4.721085839332e-2 3.373325810987e-2 6.959253664898e-3 2.654299535643e-2 4.685704942954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977622427513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900009990022e-1 5.862240972819e-1 3.836325764633e-1 5.703618265750e-1 4.094651390192e-1 5.476323609873e-1 2.969029034446e-1 5.140695192349e-1 4.850461924022e-2 6.137357814342e-2 6.615485079845e-2 5.158047494998e-2 5.171948237250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014845129863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931251441021e-1 5.103021355799e-1 4.640586844095e-1 7.602235822455e-1 4.455243073421e-1 4.811715373495e-1 1.790173478306e-1 5.192858459423e-1 4.652598503131e-2 2.633316020481e-2 4.769547457157e-3 3.559922695085e-2 4.890862541704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997321561529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790859095436e-1 5.185115632358e-1 4.428498080139e-1 7.558971216717e-1 4.416353393258e-1 5.072703488896e-1 1.795668316837e-1 5.059663737084e-1 4.820973765448e-2 3.329847424144e-2 2.835088255331e-3 3.503189564351e-2 4.716306966198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994187969223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799288901511e-1 5.180081899429e-1 4.455406877785e-1 7.607657495884e-1 4.493439908783e-1 5.056190883660e-1 1.719965117116e-1 5.019212969343e-1 4.741908937034e-2 3.227565402256e-2 2.001715937772e-3 3.232827630446e-2 4.703882823689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999773392304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823863119982e-1 5.163151025393e-1 4.511361541424e-1 7.561791794775e-1 4.482690821834e-1 4.982587840332e-1 1.799402160729e-1 5.038511946173e-1 4.659461253930e-2 3.233395257438e-2 3.335816618406e-3 3.346972032055e-2 4.770326518688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999412951928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826723964325e-1 5.155771462347e-1 4.548710351094e-1 7.545007790578e-1 4.437449402901e-1 4.946134868617e-1 1.810502741735e-1 5.070140108041e-1 4.716599812674e-2 3.211479442515e-2 3.955246617611e-3 3.512031026285e-2 4.701253353151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017657773261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984970609875e-1 5.062335851707e-1 4.882398214451e-1 7.445730743705e-1 4.496032900570e-1 4.559314909045e-1 1.959512101735e-1 5.170983544320e-1 4.485585901256e-2 2.448393857577e-2 8.167452234183e-3 3.620782496926e-2 4.781481092829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992324342460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802094641670e-1 5.179132453983e-1 4.410156528895e-1 7.509488289090e-1 4.485675041152e-1 5.030478190410e-1 1.789532603043e-1 5.068157115665e-1 4.591548815690e-2 3.261891164420e-2 2.795125364867e-3 3.442548730688e-2 4.909784359641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995323370832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817964832707e-1 5.170612204643e-1 4.500357847009e-1 7.609284767961e-1 4.440422497894e-1 5.024969579091e-1 1.719235119317e-1 5.054630414686e-1 4.762719048848e-2 3.187852376442e-2 2.230432132518e-3 3.293780488918e-2 4.690169322659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998029771025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828795110225e-1 5.153140373507e-1 4.549340841196e-1 7.556743632242e-1 4.482406800094e-1 4.965678317353e-1 1.802660998149e-1 5.008240801736e-1 4.741206711695e-2 3.141336532031e-2 3.939381772074e-3 3.435373289374e-2 4.621053647201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996946478379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840278560804e-1 5.155057556904e-1 4.491040411308e-1 7.564054184597e-1 4.471797455356e-1 4.989119112906e-1 1.785714465207e-1 5.053854774077e-1 4.677189534911e-2 3.086863652086e-2 3.833607711217e-3 3.321390191960e-2 4.716678476180e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998337724269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215242984729e0 4.003383865641e-1 1.176655826484e0 1.140607410880e0 1.871883830303e0 1.403173658520e-1 7.533739479313e-2 -6.978892129607e-2 5.282857096873e-3 1.666113416290e-2 1.258109185296e-2 9.567032372335e-3 3.651330474396e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994599616718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218320111655e0 3.983549224597e-1 1.695987772704e0 1.130621883769e0 1.355652649869e0 -1.512937208919e-2 7.417994984956e-2 8.917163356812e-2 4.044216349013e-3 1.118219098572e-2 1.262370090892e-2 1.472719301725e-2 4.862763670336e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979843384071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195433123205e0 4.117315345841e-1 1.695575765907e0 1.127658603104e0 1.337594432543e0 -1.094092583021e-2 7.682421227319e-2 9.803554181834e-2 3.917258229560e-3 1.144116835058e-2 1.290284748482e-2 1.507524899987e-2 4.594573402121e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992475144536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207012908239e0 4.048780039540e-1 1.163908774077e0 1.141376484771e0 1.874100889428e0 1.448806762445e-1 7.697292565379e-2 -6.852717458816e-2 5.058732947078e-3 1.726035596002e-2 1.240314383124e-2 9.778324441091e-3 3.371099575908e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996200133945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227664455425e0 3.937623893441e-1 1.696971929626e0 1.136706383760e0 1.346525318419e0 -1.544875531008e-2 7.496684672267e-2 8.802390959000e-2 3.994355855471e-3 1.107426399444e-2 1.251921495481e-2 1.468936008366e-2 4.750461479919e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987239906052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205594242293e0 4.053118561107e-1 1.690722466242e0 1.129934308522e0 1.345830579813e0 -1.070249154349e-2 7.630744436468e-2 9.615733318342e-2 4.214225155323e-3 1.125869336047e-2 1.291660950759e-2 1.483750577264e-2 4.857133269976e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997887636686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232083504203e0 3.918114542905e-1 1.172944866794e0 1.143972618089e0 1.867572003962e0 1.378603237393e-1 7.306419357527e-2 -6.811582205663e-2 5.059727815077e-3 1.610834343671e-2 1.266598277235e-2 9.015706381661e-3 3.844733683021e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990637003031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213604573828e0 4.032148247696e-1 1.661392994190e0 1.125860259905e0 1.386706257431e0 -4.832866091219e-3 7.666755688297e-2 8.003090176784e-2 3.786909006846e-3 1.144607366164e-2 1.256560438437e-2 1.541419176603e-2 4.779721529616e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950687203852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158907148899e0 4.316977145340e-1 1.120954491556e0 1.113352526538e0 1.840834448489e0 1.904599775296e-1 8.778312714592e-2 -4.497012869930e-2 5.338423408524e-3 1.741586288499e-2 1.514796616966e-2 9.548451226870e-3 4.217194169773e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985675450638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206714521591e0 4.064480378908e-1 1.669431620353e0 1.128790846957e0 1.364573973834e0 -5.394575560381e-3 7.861388904452e-2 8.815492025804e-2 4.049718532523e-3 1.135268223097e-2 1.245479214529e-2 1.547492168071e-2 5.010101680322e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982820304772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207604402059e0 4.060438269290e-1 1.679065230972e0 1.120864570785e0 1.369076693109e0 -8.148482282478e-3 7.601163035350e-2 8.494795581492e-2 3.841453175975e-3 1.135799890383e-2 1.255752781363e-2 1.506147793151e-2 4.536019208304e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981831021239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201133777669e0 4.086019559452e-1 1.706991049320e0 1.115551762338e0 1.333314325994e0 -1.236977297102e-2 7.829929433514e-2 1.018022110471e-1 4.161513061036e-3 1.123118309659e-2 1.314045880507e-2 1.504533055677e-2 4.927932041500e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967048136784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.182307122385e0 4.200330192981e-1 1.671930554509e0 1.117956066462e0 1.342548013556e0 -1.901283778978e-3 8.100992371084e-2 1.043538907271e-1 4.091261082681e-3 1.166807092938e-2 1.311797241533e-2 1.523217317330e-2 4.701352313835e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966807113296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177902968974e0 4.218054700955e-1 1.679146989995e0 1.113015518091e0 1.338484851256e0 -1.346134569430e-3 8.046785869970e-2 1.082668407000e-1 4.029629052736e-3 1.150724179913e-2 1.363681387649e-2 1.515945689977e-2 4.729608426870e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003353822198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235762093986e0 3.895785958883e-1 1.692931457736e0 1.149744062930e0 1.357072204314e0 -1.734828355023e-2 7.029742204903e-2 7.903829507250e-2 3.905571835390e-3 1.097743612752e-2 1.218125951137e-2 1.440929950320e-2 4.804406795613e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978350413263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199499612339e0 4.092929914006e-1 1.153305017863e0 1.127192143964e0 1.852841172303e0 1.609166623679e-1 8.059004167901e-2 -5.448826527625e-2 5.319494893782e-3 1.688717332336e-2 1.363318946072e-2 9.221156133985e-3 4.140022811286e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984629160018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209456594477e0 4.039210511808e-1 1.171428463754e0 1.129933281917e0 1.853482899299e0 1.526444692325e-1 7.633183588144e-2 -6.075959637375e-2 5.297935208484e-3 1.645169529447e-2 1.321729708010e-2 9.233088975115e-3 3.990144092367e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965272920338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175092829614e0 4.228676521319e-1 1.670867504134e0 1.127470944885e0 1.326785540425e0 2.112169797057e-3 8.014800077544e-2 1.104538894303e-1 4.253352353987e-3 1.156528059662e-2 1.367734707038e-2 1.513586582737e-2 4.842543297047e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.189289116469e-2" y3="-1.011279042635e-2" z3="2.342485634186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189950731732e0" y3="6.970670087665e-1" z3="-1.124546149361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154248316051e0" y3="2.143566141236e0" z3="-3.672314401075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.334658439862e-2" y3="2.893100621457e0" z3="3.481753948349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517337548713e0" y3="-1.168236112693e-3" z3="5.528032977905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270840903449e0" y3="6.824125771750e-1" z3="-2.405396634816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277769122168e0" y3="2.197082936349e0" z3="-1.772498301442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517917342266e0" y3="2.872826214059e0" z3="1.303162785313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952483011558e0" y3="1.989774695907e-2" z3="2.428644080310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711132494561e0" y3="7.239531966254e-1" z3="-3.255284223370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689126438346e0" y3="2.147754455883e0" z3="-3.940363519998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911089501536e0" y3="2.894393629534e0" z3="-2.387916898288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378940988843e0" y3="-1.366763966815e-2" z3="-4.506160333249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183025414915e0" y3="6.914908481396e-1" z3="-1.272363052567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217616809534e0" y3="2.143806565402e0" z3="-3.590996558059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404350021470e0" y3="2.875322586516e0" z3="4.518792532680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881588166450e0" y3="-1.641372018621e-2" z3="1.217849313912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650766316973e0" y3="6.861862614855e-1" z3="-2.160137592186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661908485662e0" y3="2.188014634736e0" z3="-7.184105122991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865257537863e0" y3="2.854280494792e0" z3="3.864098416392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292485642e1" y3="-9.809824708413e-3" z3="2.327097658672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106619467855e1" y3="7.017599879965e-1" z3="2.376561921866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581014926e1" y3="2.140234644472e0" z3="3.678311406441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227625937607e1" y3="2.863630839824e0" z3="3.898501830482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471700296400e1" y3="1.657335875613e-2" z3="-4.562613013809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351549952655e1" y3="6.946649776625e-1" z3="1.087373718842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346875431733e1" y3="2.150231835278e0" z3="-6.337998337933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473981414392e1" y3="2.905142764846e0" z3="-1.542863143136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724059311270e1" y3="-2.732332844900e-2" z3="-3.676853405950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593332864832e1" y3="7.394497742352e-1" z3="-4.152210701698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599080934730e1" y3="2.170880498306e0" z3="-1.656136548196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719004902148e1" y3="2.839536797230e0" z3="-9.700882527096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969355454615e1" y3="2.762072417867e-2" z3="-1.539400950892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846541947857e1" y3="7.407566880727e-1" z3="-1.726696179660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842271508258e1" y3="2.117896717993e0" z3="-1.790281881098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965829293150e1" y3="2.881353422187e0" z3="-3.085588385781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.439558701943e-2" y3="4.242955447247e0" z3="3.243046785582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235899661769e0" y3="4.954337866174e0" z3="3.542592423885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230435529849e0" y3="6.380649448727e0" z3="5.255669315054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.808306546945e-4" y3="7.091261167564e0" z3="5.740064803327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496772063612e0" y3="4.273834251780e0" z3="3.604108847373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256113494034e0" y3="4.975378689433e0" z3="4.653447162264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245205097324e0" y3="6.374028986408e0" z3="5.502914481995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477785262186e0" y3="7.110732091298e0" z3="4.230612912694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936023819403e0" y3="4.286249968551e0" z3="1.791679566073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722046007102e0" y3="4.977524875243e0" z3="3.750020965767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731145411314e0" y3="6.400785573055e0" z3="3.478100108855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927625946411e0" y3="7.069397617299e0" z3="9.585965186301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388783217382e0" y3="4.239850006541e0" z3="2.618482825015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151802160807e0" y3="4.960812634339e0" z3="2.412375366879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165791027181e0" y3="6.382082336365e0" z3="1.823827898921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390948193224e0" y3="7.051196807254e0" z3="9.503871196025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845444901080e0" y3="4.256201933502e0" z3="5.532487259830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613576938650e0" y3="4.956081604185e0" z3="4.487383872815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609431984457e0" y3="6.361945510956e0" z3="3.278137023777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849884093019e0" y3="7.052691259886e0" z3="2.917782332891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229662204234e1" y3="4.257603077241e0" z3="5.289524776653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107380283544e1" y3="4.971486941645e0" z3="6.277546962192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105720405764e1" y3="6.392677506969e0" z3="5.058448048018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230471113234e1" y3="7.118979837068e0" z3="4.211081954737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475310906272e1" y3="4.307554151602e0" z3="2.343321951242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354428114331e1" y3="4.985770569404e0" z3="4.567766302606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354287471685e1" y3="6.399002438891e0" z3="4.983353685948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477260505921e1" y3="7.100848861998e0" z3="3.829964312154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721851192837e1" y3="4.271410414803e0" z3="4.473661611972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598393080899e1" y3="4.989713141307e0" z3="1.843044625232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706239866e1" y3="6.389454171057e0" z3="2.547180948677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718849103081e1" y3="7.130980221349e0" z3="-4.238861041156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967730174440e1" y3="4.272304566980e0" z3="1.285472286018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843565225169e1" y3="4.938280597276e0" z3="1.389993963321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848584620843e1" y3="6.385696557775e0" z3="-5.746839110476e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968885618268e1" y3="7.106874021537e0" z3="3.735769326947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.560170783524e-2" y3="8.490308628725e0" z3="4.162343062058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224508276605e0" y3="9.222592388494e0" z3="3.835805722686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226179139881e0" y3="1.065663408621e1" z3="2.594507684010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.022903112776e-2" y3="1.137766329891e1" z3="5.068992736766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455534976370e0" y3="8.475808122148e0" z3="2.233491192811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201234087132e0" y3="9.165730461306e0" z3="2.489696432900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217987788893e0" y3="1.063694356091e1" z3="-2.118316798107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489059585915e0" y3="1.135882486854e1" z3="-2.802069370154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897517955227e0" y3="8.455513927390e0" z3="-3.600460815513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630192865081e0" y3="9.201663258866e0" z3="-2.452510832440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685551464005e0" y3="1.065422240776e1" z3="-4.219443993379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912852703141e0" y3="1.133877893933e1" z3="9.270333035087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415593267987e0" y3="8.471435747738e0" z3="-2.430080671470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155857347459e0" y3="9.231277398087e0" z3="-4.163083797006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150260729854e0" y3="1.064824758954e1" z3="-3.135698139131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359646060581e0" y3="1.131707327235e1" z3="1.455204117198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837018445530e0" y3="8.450143656145e0" z3="-1.408967047133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620138002815e0" y3="9.221218149415e0" z3="3.699158332618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611452061748e0" y3="1.059353734946e1" z3="1.066223193907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857337558993e0" y3="1.131140144527e1" z3="1.372187084141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232338822226e1" y3="8.454051744866e0" z3="6.470253268718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111201722126e1" y3="9.189896932050e0" z3="-2.851290824118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108294714400e1" y3="1.064211789183e1" z3="-4.267188564264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228677632958e1" y3="1.134567571866e1" z3="2.654854288126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479608698985e1" y3="8.500379379270e0" z3="1.321542377885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355987445466e1" y3="9.126507408143e0" z3="-2.322864891311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354219913566e1" y3="1.068681338456e1" z3="-2.999731306782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477864461489e1" y3="1.138169369132e1" z3="-2.243007301086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721633332720e1" y3="8.561847763423e0" z3="2.105184366341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598738181102e1" y3="9.240959192942e0" z3="1.082584567467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599321969906e1" y3="1.066860848618e1" z3="1.995827648077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722950933232e1" y3="1.134285102754e1" z3="1.205875690636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966415041033e1" y3="8.513599971554e0" z3="3.902098988615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842889178302e1" y3="9.233552061224e0" z3="3.127579956738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843213183488e1" y3="1.065848318623e1" z3="2.958081112407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967498534617e1" y3="1.136720875558e1" z3="2.913063601853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.025478965084e-3" y3="1.275852311122e1" z3="-3.451313611489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202542952790e0" y3="1.350206242841e1" z3="1.319802908496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225446992294e0" y3="1.491090708576e1" z3="6.308183684398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.913445475007e-2" y3="1.564819700470e1" z3="-3.148051516407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492897258107e0" y3="1.275476964385e1" z3="3.798906521944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256404893890e0" y3="1.345347007369e1" z3="-3.034468919457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277678784400e0" y3="1.493247007525e1" z3="-3.531538037224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488303451236e0" y3="1.563095554016e1" z3="9.204644046665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911238422548e0" y3="1.275025776656e1" z3="2.712894733293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688841433631e0" y3="1.346659594777e1" z3="2.005506770333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680840347057e0" y3="1.490439776981e1" z3="2.460632739734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912075291269e0" y3="1.560191187248e1" z3="3.539034947968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371404649835e0" y3="1.273702614856e1" z3="3.146511188179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146755939399e0" y3="1.345381485846e1" z3="3.590754261512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150729279453e0" y3="1.487286221967e1" z3="3.640560748830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378766622594e0" y3="1.554761848176e1" z3="2.527292075363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847825459770e0" y3="1.272184968060e1" z3="2.272197282663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600138858406e0" y3="1.344029712560e1" z3="2.870557578527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583017871876e0" y3="1.484454862814e1" z3="2.152388880842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806895959513e0" y3="1.557345535053e1" z3="-1.458585938482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229675621697e1" y3="1.273800653149e1" z3="2.450850508946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106709485155e1" y3="1.341268294242e1" z3="2.265844573128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109352956314e1" y3="1.483199779719e1" z3="-8.913959626197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233448424840e1" y3="1.556726104073e1" z3="6.297689270466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473310146755e1" y3="1.277931407302e1" z3="1.568258164998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353042173965e1" y3="1.346755480252e1" z3="2.607501736309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352455260466e1" y3="1.490405703551e1" z3="2.369723920879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477255651289e1" y3="1.563614473832e1" z3="3.075062056557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725934595371e1" y3="1.278597105101e1" z3="-7.528131636828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596845510825e1" y3="1.353347236670e1" z3="-2.516573218414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599789860300e1" y3="1.494794620764e1" z3="3.254507939452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722064281073e1" y3="1.562885859119e1" z3="3.960969974560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968636354305e1" y3="1.279174367302e1" z3="2.628627024345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848126708515e1" y3="1.351288770236e1" z3="2.426346161905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846471914657e1" y3="1.490932839633e1" z3="3.308745616405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969357618502e1" y3="1.561980864849e1" z3="2.808330469415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433951941660e-4" y3="1.710971911632e1" z3="-8.387468665945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231063966461e0" y3="1.777767771380e1" z3="3.170101342829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217262470545e0" y3="1.918963452739e1" z3="3.262006468729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.059935985316e-2" y3="1.988240399468e1" z3="2.374250253201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473765449065e0" y3="1.703249228302e1" z3="2.543398209089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268009479979e0" y3="1.777815684690e1" z3="1.863218917730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264161736599e0" y3="1.916183697712e1" z3="2.715941353689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506212797823e0" y3="1.987339868720e1" z3="2.667105684682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902437982093e0" y3="1.700549015993e1" z3="3.346269228047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704834213702e0" y3="1.773467441677e1" z3="3.771764839923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719566003443e0" y3="1.916329352433e1" z3="3.165463111267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946967656089e0" y3="1.988110416772e1" z3="2.016151755973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398093503490e0" y3="1.697701774211e1" z3="-7.719122783690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120033823345e0" y3="1.772980540255e1" z3="-1.418329557754e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162808852996e0" y3="1.917754752064e1" z3="1.662771800571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382893128431e0" y3="1.985321148947e1" z3="9.579383097023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847502380118e0" y3="1.703106993526e1" z3="4.092610477370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640463666728e0" y3="1.773299391758e1" z3="8.988593345363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628973038070e0" y3="1.913147664157e1" z3="1.039573137844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858756950649e0" y3="1.983406599849e1" z3="1.421575690467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229989435741e1" y3="1.698750411828e1" z3="-2.566320501129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105804730785e1" y3="1.771916899493e1" z3="-9.259204761131e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108039192255e1" y3="1.912164325454e1" z3="1.060762425624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231157402787e1" y3="1.984879249346e1" z3="1.322625790790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479194362880e1" y3="1.703252005635e1" z3="2.249340346522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358420527383e1" y3="1.774301991821e1" z3="-1.756800795177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354298423050e1" y3="1.918083987657e1" z3="5.020680256833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475430955346e1" y3="1.987770631896e1" z3="3.312709316516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722499186668e1" y3="1.704755932811e1" z3="4.410242523587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599864282211e1" y3="1.774993876465e1" z3="3.182405749929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600410298652e1" y3="1.916374653737e1" z3="1.133205841429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721517359894e1" y3="1.984246747811e1" z3="5.229322042270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968682701075e1" y3="1.705794597294e1" z3="3.698697759741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845269178303e1" y3="1.776465217255e1" z3="4.300125504659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844461406692e1" y3="1.917324372967e1" z3="2.766825828756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967207322090e1" y3="1.989465064732e1" z3="2.186623537427e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.326427090759e-1" y3="1.654642189739e1" z3="-1.444085459117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674461409081e0" y3="1.730403052410e1" z3="-1.296689058053e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302165804940e1" y3="1.734817896579e1" z3="-1.468075608263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378864230787e0" y3="1.416351611530e1" z3="-1.581309780272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042657390974e1" y3="1.511963694641e1" z3="-1.379793486153e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662086255135e1" y3="1.324564068924e1" z3="-1.301174428118e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148448549044e0" y3="9.745008934530e0" z3="-1.351511513595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906854750279e0" y3="8.841193564892e0" z3="-1.586991480902e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353836979108e1" y3="9.863878561737e0" z3="-1.477116027478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.094727745544e0" y3="8.710977370304e0" z3="-1.544384301283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529326983e1" y3="8.693979645974e0" z3="-1.470116123962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788617760873e1" y3="6.788746084566e0" z3="-1.273910165092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774507291868e0" y3="2.632575799960e0" z3="-1.580671392397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537388479386e0" y3="2.631856457884e0" z3="-1.532958440348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393846331186e1" y3="2.619064653718e0" z3="-1.366405345356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283917881149e0" y3="1.472255985437e0" z3="-1.451577652092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771678303573e0" y3="1.525959330565e0" z3="-1.387435887905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656606027321e1" y3="2.534598171148e-1" z3="-1.623581117286e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0101,.0234;-1.19,.6971,-.1125;-1.1542,2.1436,-.3672;.0333,2.8931,.0348;2.5173,-.0012,.0553;1.2708,.6824,-.2405;1.2778,2.1971,-.1772;2.5179,2.8728,.1303;4.9525,.0199,.0243;3.7111,.724,-.0326;3.6891,2.1478,-.0394;4.9111,2.8944,-.2388;7.3789,-.0137,-.0451;6.183,.6915,-.1272;6.2176,2.1438,-.3591;7.4044,2.8753,.0452;9.8816,-.0164,.1218;8.6508,.6862,-.216;8.6619,2.188,-.0718;9.8653,2.8543,.3864;12.3029,-.0098,.2327;11.0662,.7018,.2377;11.0658,2.1402,.3678;12.2763,2.8636,.3899;14.717,.0166,-.0456;13.5155,.6947,.1087;13.4688,2.1502,-.0634;14.7398,2.9051,-.1543;17.2406,-.0273,-.3677;15.9333,.7394,-.4152;15.9908,2.1709,-.1656;17.19,2.8395,-.097;19.6936,.0276,-.0154;18.4654,.7408,-.1727;18.4227,2.1179,-.179;19.6583,2.8814,-.3086;.0144,4.243,.3243;-1.2359,4.9543,.3543;-1.2304,6.3806,.5256;-.0005,7.0913,.574;2.4968,4.2738,.3604;1.2561,4.9754,.4653;1.2452,6.374,.5503;2.4778,7.1107,.4231;4.936,4.2862,.1792;3.722,4.9775,.375;3.7311,6.4008,.3478;4.9276,7.0694,.0959;7.3888,4.2399,.2618;6.1518,4.9608,.2412;6.1658,6.3821,.1824;7.3909,7.0512,.095;9.8454,4.2562,.5532;8.6136,4.9561,.4487;8.6094,6.3619,.3278;9.8499,7.0527,.2918;12.2966,4.2576,.529;11.0738,4.9715,.6278;11.0572,6.3927,.5058;12.3047,7.119,.4211;14.7531,4.3076,.2343;13.5443,4.9858,.4568;13.5429,6.399,.4983;14.7726,7.1008,.383;17.2185,4.2714,.0447;15.9839,4.9897,.1843;15.9771,6.3895,.2547;17.1885,7.131,-.0424;19.6773,4.2723,.1285;18.4357,4.9383,.139;18.4858,6.3857,-.0057;19.6889,7.1069,.3736;-.0256,8.4903,.4162;-1.2245,9.2226,.3836;-1.2262,10.6566,.2595;-.0202,11.3777,.0507;2.4555,8.4758,.2233;1.2012,9.1657,.0249;1.218,10.6369,-.2118;2.4891,11.3588,-.028;4.8975,8.4555,-.36;3.6302,9.2017,-.2453;3.6856,10.6542,-.0422;4.9129,11.3388,.0927;7.4156,8.4714,-.243;6.1559,9.2313,-.4163;6.1503,10.6482,-.0314;7.3596,11.3171,.1455;9.837,8.4501,-.1409;8.6201,9.2212,.037;8.6115,10.5935,.1066;9.8573,11.3114,.1372;12.3234,8.4541,.0647;11.112,9.1899,-.2851;11.0829,10.6421,-.0427;12.2868,11.3457,.0265;14.7961,8.5004,.1322;13.5599,9.1265,-.2323;13.5422,10.6868,-.3;14.7786,11.3817,-.0224;17.2163,8.5618,.2105;15.9874,9.241,.1083;15.9932,10.6686,.02;17.2295,11.3429,.1206;19.6642,8.5136,.3902;18.4289,9.2336,.3128;18.4321,10.6585,.2958;19.675,11.3672,.2913;-.006,12.7585,-.0345;-1.2025,13.5021,.132;-1.2254,14.9109,.0631;-.0191,15.6482,-.3148;2.4929,12.7548,.038;1.2564,13.4535,-.3034;1.2777,14.9325,-.3532;2.4883,15.631,.092;4.9112,12.7503,.2713;3.6888,13.4666,.2006;3.6808,14.9044,.2461;4.9121,15.6019,.3539;7.3714,12.737,.3147;6.1468,13.4538,.3591;6.1507,14.8729,.3641;7.3788,15.5476,.2527;9.8478,12.7218,.2272;8.6001,13.4403,.2871;8.583,14.8445,.2152;9.8069,15.5735,-.1459;12.2968,12.738,.2451;11.0671,13.4127,.2266;11.0935,14.832,-.0891;12.3345,15.5673,.063;14.7331,12.7793,.1568;13.5304,13.4676,.2608;13.5246,14.9041,.237;14.7726,15.6361,.3075;17.2593,12.786,-.0753;15.9685,13.5335,-.0252;15.9979,14.9479,.3255;17.2206,15.6289,.3961;19.6864,12.7917,.2629;18.4813,13.5129,.2426;18.4647,14.9093,.3309;19.6936,15.6198,.2808;.0002,17.1097,-.0839;-1.2311,17.7777,.317;-1.2173,19.1896,.3262;.0206,19.8824,.2374;2.4738,17.0325,.2543;1.268,17.7782,.1863;1.2642,19.1618,.2716;2.5062,19.8734,.2667;4.9024,17.0055,.3346;3.7048,17.7347,.3772;3.7196,19.1633,.3165;4.947,19.8811,.2016;7.3981,16.977,-.0772;6.12,17.7298,-.0014;6.1628,19.1775,.1663;7.3829,19.8532,.0958;9.8475,17.0311,.0409;8.6405,17.733,.0899;8.629,19.1315,.104;9.8588,19.8341,.1422;12.2999,16.9875,-.2566;11.058,17.7192,-.0093;11.0804,19.1216,.1061;12.3116,19.8488,.1323;14.7919,17.0325,.2249;13.5842,17.743,-.1757;13.543,19.1808,.0502;14.7543,19.8777,.0331;17.225,17.0476,.441;15.9986,17.7499,.3182;16.0041,19.1637,.1133;17.2152,19.8425,.0523;19.6868,17.0579,.3699;18.4527,17.7647,.43;18.4446,19.1732,.2767;19.6721,19.8947,.2187;-.1326,16.5464,-1.4441;6.6745,17.304,-1.2967;13.0217,17.3482,-1.4681;1.3789,14.1635,-1.5813;10.4266,15.1196,-1.3798;16.6209,13.2456,-1.3012;1.1484,9.745,-1.3515;6.9069,8.8412,-1.587;13.5384,9.8639,-1.4771;4.0947,8.711,-1.5444;10.4353,8.694,-1.4701;17.8862,6.7887,-1.2739;-1.7745,2.6326,-1.5807;5.5374,2.6319,-1.533;13.9385,2.6191,-1.3664;1.2839,1.4723,-1.4516;8.7717,1.526,-1.3874;16.5661,.2535,-1.6236;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="172">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.189289116469e-2" y3="-1.011279042635e-2" z3="2.342485634186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189950731732e0" y3="6.970670087665e-1" z3="-1.124546149361e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154248316051e0" y3="2.143566141236e0" z3="-3.672314401075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.334658439862e-2" y3="2.893100621457e0" z3="3.481753948349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517337548713e0" y3="-1.168236112693e-3" z3="5.528032977905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270840903449e0" y3="6.824125771750e-1" z3="-2.405396634816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277769122168e0" y3="2.197082936349e0" z3="-1.772498301442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517917342266e0" y3="2.872826214059e0" z3="1.303162785313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952483011558e0" y3="1.989774695907e-2" z3="2.428644080310e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711132494561e0" y3="7.239531966254e-1" z3="-3.255284223370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689126438346e0" y3="2.147754455883e0" z3="-3.940363519998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911089501536e0" y3="2.894393629534e0" z3="-2.387916898288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378940988843e0" y3="-1.366763966815e-2" z3="-4.506160333249e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183025414915e0" y3="6.914908481396e-1" z3="-1.272363052567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217616809534e0" y3="2.143806565402e0" z3="-3.590996558059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404350021470e0" y3="2.875322586516e0" z3="4.518792532680e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881588166450e0" y3="-1.641372018621e-2" z3="1.217849313912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.650766316973e0" y3="6.861862614855e-1" z3="-2.160137592186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661908485662e0" y3="2.188014634736e0" z3="-7.184105122991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865257537863e0" y3="2.854280494792e0" z3="3.864098416392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230292485642e1" y3="-9.809824708413e-3" z3="2.327097658672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106619467855e1" y3="7.017599879965e-1" z3="2.376561921866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106581014926e1" y3="2.140234644472e0" z3="3.678311406441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227625937607e1" y3="2.863630839824e0" z3="3.898501830482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471700296400e1" y3="1.657335875613e-2" z3="-4.562613013809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351549952655e1" y3="6.946649776625e-1" z3="1.087373718842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346875431733e1" y3="2.150231835278e0" z3="-6.337998337933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473981414392e1" y3="2.905142764846e0" z3="-1.542863143136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724059311270e1" y3="-2.732332844900e-2" z3="-3.676853405950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593332864832e1" y3="7.394497742352e-1" z3="-4.152210701698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599080934730e1" y3="2.170880498306e0" z3="-1.656136548196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719004902148e1" y3="2.839536797230e0" z3="-9.700882527096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969355454615e1" y3="2.762072417867e-2" z3="-1.539400950892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846541947857e1" y3="7.407566880727e-1" z3="-1.726696179660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842271508258e1" y3="2.117896717993e0" z3="-1.790281881098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965829293150e1" y3="2.881353422187e0" z3="-3.085588385781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.439558701943e-2" y3="4.242955447247e0" z3="3.243046785582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235899661769e0" y3="4.954337866174e0" z3="3.542592423885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230435529849e0" y3="6.380649448727e0" z3="5.255669315054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.808306546945e-4" y3="7.091261167564e0" z3="5.740064803327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496772063612e0" y3="4.273834251780e0" z3="3.604108847373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256113494034e0" y3="4.975378689433e0" z3="4.653447162264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245205097324e0" y3="6.374028986408e0" z3="5.502914481995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477785262186e0" y3="7.110732091298e0" z3="4.230612912694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936023819403e0" y3="4.286249968551e0" z3="1.791679566073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722046007102e0" y3="4.977524875243e0" z3="3.750020965767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731145411314e0" y3="6.400785573055e0" z3="3.478100108855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927625946411e0" y3="7.069397617299e0" z3="9.585965186301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388783217382e0" y3="4.239850006541e0" z3="2.618482825015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151802160807e0" y3="4.960812634339e0" z3="2.412375366879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165791027181e0" y3="6.382082336365e0" z3="1.823827898921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390948193224e0" y3="7.051196807254e0" z3="9.503871196025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845444901080e0" y3="4.256201933502e0" z3="5.532487259830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613576938650e0" y3="4.956081604185e0" z3="4.487383872815e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609431984457e0" y3="6.361945510956e0" z3="3.278137023777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849884093019e0" y3="7.052691259886e0" z3="2.917782332891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229662204234e1" y3="4.257603077241e0" z3="5.289524776653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107380283544e1" y3="4.971486941645e0" z3="6.277546962192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105720405764e1" y3="6.392677506969e0" z3="5.058448048018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230471113234e1" y3="7.118979837068e0" z3="4.211081954737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475310906272e1" y3="4.307554151602e0" z3="2.343321951242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354428114331e1" y3="4.985770569404e0" z3="4.567766302606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354287471685e1" y3="6.399002438891e0" z3="4.983353685948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477260505921e1" y3="7.100848861998e0" z3="3.829964312154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721851192837e1" y3="4.271410414803e0" z3="4.473661611972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598393080899e1" y3="4.989713141307e0" z3="1.843044625232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597706239866e1" y3="6.389454171057e0" z3="2.547180948677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718849103081e1" y3="7.130980221349e0" z3="-4.238861041156e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967730174440e1" y3="4.272304566980e0" z3="1.285472286018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843565225169e1" y3="4.938280597276e0" z3="1.389993963321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848584620843e1" y3="6.385696557775e0" z3="-5.746839110476e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968885618268e1" y3="7.106874021537e0" z3="3.735769326947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.560170783524e-2" y3="8.490308628725e0" z3="4.162343062058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224508276605e0" y3="9.222592388494e0" z3="3.835805722686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226179139881e0" y3="1.065663408621e1" z3="2.594507684010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.022903112776e-2" y3="1.137766329891e1" z3="5.068992736766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455534976370e0" y3="8.475808122148e0" z3="2.233491192811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201234087132e0" y3="9.165730461306e0" z3="2.489696432900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217987788893e0" y3="1.063694356091e1" z3="-2.118316798107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489059585915e0" y3="1.135882486854e1" z3="-2.802069370154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897517955227e0" y3="8.455513927390e0" z3="-3.600460815513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630192865081e0" y3="9.201663258866e0" z3="-2.452510832440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685551464005e0" y3="1.065422240776e1" z3="-4.219443993379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912852703141e0" y3="1.133877893933e1" z3="9.270333035087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415593267987e0" y3="8.471435747738e0" z3="-2.430080671470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155857347459e0" y3="9.231277398087e0" z3="-4.163083797006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150260729854e0" y3="1.064824758954e1" z3="-3.135698139131e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.359646060581e0" y3="1.131707327235e1" z3="1.455204117198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837018445530e0" y3="8.450143656145e0" z3="-1.408967047133e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620138002815e0" y3="9.221218149415e0" z3="3.699158332618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611452061748e0" y3="1.059353734946e1" z3="1.066223193907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857337558993e0" y3="1.131140144527e1" z3="1.372187084141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232338822226e1" y3="8.454051744866e0" z3="6.470253268718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111201722126e1" y3="9.189896932050e0" z3="-2.851290824118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108294714400e1" y3="1.064211789183e1" z3="-4.267188564264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228677632958e1" y3="1.134567571866e1" z3="2.654854288126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479608698985e1" y3="8.500379379270e0" z3="1.321542377885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.355987445466e1" y3="9.126507408143e0" z3="-2.322864891311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354219913566e1" y3="1.068681338456e1" z3="-2.999731306782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477864461489e1" y3="1.138169369132e1" z3="-2.243007301086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721633332720e1" y3="8.561847763423e0" z3="2.105184366341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598738181102e1" y3="9.240959192942e0" z3="1.082584567467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599321969906e1" y3="1.066860848618e1" z3="1.995827648077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722950933232e1" y3="1.134285102754e1" z3="1.205875690636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966415041033e1" y3="8.513599971554e0" z3="3.902098988615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842889178302e1" y3="9.233552061224e0" z3="3.127579956738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843213183488e1" y3="1.065848318623e1" z3="2.958081112407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967498534617e1" y3="1.136720875558e1" z3="2.913063601853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.025478965084e-3" y3="1.275852311122e1" z3="-3.451313611489e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202542952790e0" y3="1.350206242841e1" z3="1.319802908496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225446992294e0" y3="1.491090708576e1" z3="6.308183684398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.913445475007e-2" y3="1.564819700470e1" z3="-3.148051516407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492897258107e0" y3="1.275476964385e1" z3="3.798906521944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256404893890e0" y3="1.345347007369e1" z3="-3.034468919457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277678784400e0" y3="1.493247007525e1" z3="-3.531538037224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488303451236e0" y3="1.563095554016e1" z3="9.204644046665e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911238422548e0" y3="1.275025776656e1" z3="2.712894733293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688841433631e0" y3="1.346659594777e1" z3="2.005506770333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680840347057e0" y3="1.490439776981e1" z3="2.460632739734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912075291269e0" y3="1.560191187248e1" z3="3.539034947968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371404649835e0" y3="1.273702614856e1" z3="3.146511188179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146755939399e0" y3="1.345381485846e1" z3="3.590754261512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150729279453e0" y3="1.487286221967e1" z3="3.640560748830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378766622594e0" y3="1.554761848176e1" z3="2.527292075363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847825459770e0" y3="1.272184968060e1" z3="2.272197282663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600138858406e0" y3="1.344029712560e1" z3="2.870557578527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583017871876e0" y3="1.484454862814e1" z3="2.152388880842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806895959513e0" y3="1.557345535053e1" z3="-1.458585938482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229675621697e1" y3="1.273800653149e1" z3="2.450850508946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106709485155e1" y3="1.341268294242e1" z3="2.265844573128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109352956314e1" y3="1.483199779719e1" z3="-8.913959626197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233448424840e1" y3="1.556726104073e1" z3="6.297689270466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473310146755e1" y3="1.277931407302e1" z3="1.568258164998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353042173965e1" y3="1.346755480252e1" z3="2.607501736309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352455260466e1" y3="1.490405703551e1" z3="2.369723920879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477255651289e1" y3="1.563614473832e1" z3="3.075062056557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.725934595371e1" y3="1.278597105101e1" z3="-7.528131636828e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596845510825e1" y3="1.353347236670e1" z3="-2.516573218414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599789860300e1" y3="1.494794620764e1" z3="3.254507939452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722064281073e1" y3="1.562885859119e1" z3="3.960969974560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968636354305e1" y3="1.279174367302e1" z3="2.628627024345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848126708515e1" y3="1.351288770236e1" z3="2.426346161905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846471914657e1" y3="1.490932839633e1" z3="3.308745616405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969357618502e1" y3="1.561980864849e1" z3="2.808330469415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.433951941660e-4" y3="1.710971911632e1" z3="-8.387468665945e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231063966461e0" y3="1.777767771380e1" z3="3.170101342829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217262470545e0" y3="1.918963452739e1" z3="3.262006468729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.059935985316e-2" y3="1.988240399468e1" z3="2.374250253201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473765449065e0" y3="1.703249228302e1" z3="2.543398209089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268009479979e0" y3="1.777815684690e1" z3="1.863218917730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264161736599e0" y3="1.916183697712e1" z3="2.715941353689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.506212797823e0" y3="1.987339868720e1" z3="2.667105684682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902437982093e0" y3="1.700549015993e1" z3="3.346269228047e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704834213702e0" y3="1.773467441677e1" z3="3.771764839923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719566003443e0" y3="1.916329352433e1" z3="3.165463111267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946967656089e0" y3="1.988110416772e1" z3="2.016151755973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398093503490e0" y3="1.697701774211e1" z3="-7.719122783690e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120033823345e0" y3="1.772980540255e1" z3="-1.418329557754e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162808852996e0" y3="1.917754752064e1" z3="1.662771800571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382893128431e0" y3="1.985321148947e1" z3="9.579383097023e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847502380118e0" y3="1.703106993526e1" z3="4.092610477370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640463666728e0" y3="1.773299391758e1" z3="8.988593345363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628973038070e0" y3="1.913147664157e1" z3="1.039573137844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858756950649e0" y3="1.983406599849e1" z3="1.421575690467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229989435741e1" y3="1.698750411828e1" z3="-2.566320501129e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105804730785e1" y3="1.771916899493e1" z3="-9.259204761131e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108039192255e1" y3="1.912164325454e1" z3="1.060762425624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231157402787e1" y3="1.984879249346e1" z3="1.322625790790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479194362880e1" y3="1.703252005635e1" z3="2.249340346522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358420527383e1" y3="1.774301991821e1" z3="-1.756800795177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354298423050e1" y3="1.918083987657e1" z3="5.020680256833e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475430955346e1" y3="1.987770631896e1" z3="3.312709316516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722499186668e1" y3="1.704755932811e1" z3="4.410242523587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599864282211e1" y3="1.774993876465e1" z3="3.182405749929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600410298652e1" y3="1.916374653737e1" z3="1.133205841429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721517359894e1" y3="1.984246747811e1" z3="5.229322042270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968682701075e1" y3="1.705794597294e1" z3="3.698697759741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845269178303e1" y3="1.776465217255e1" z3="4.300125504659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844461406692e1" y3="1.917324372967e1" z3="2.766825828756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967207322090e1" y3="1.989465064732e1" z3="2.186623537427e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.326427090759e-1" y3="1.654642189739e1" z3="-1.444085459117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.674461409081e0" y3="1.730403052410e1" z3="-1.296689058053e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.302165804940e1" y3="1.734817896579e1" z3="-1.468075608263e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.378864230787e0" y3="1.416351611530e1" z3="-1.581309780272e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042657390974e1" y3="1.511963694641e1" z3="-1.379793486153e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662086255135e1" y3="1.324564068924e1" z3="-1.301174428118e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148448549044e0" y3="9.745008934530e0" z3="-1.351511513595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906854750279e0" y3="8.841193564892e0" z3="-1.586991480902e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.353836979108e1" y3="9.863878561737e0" z3="-1.477116027478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.094727745544e0" y3="8.710977370304e0" z3="-1.544384301283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043529326983e1" y3="8.693979645974e0" z3="-1.470116123962e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788617760873e1" y3="6.788746084566e0" z3="-1.273910165092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774507291868e0" y3="2.632575799960e0" z3="-1.580671392397e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537388479386e0" y3="2.631856457884e0" z3="-1.532958440348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393846331186e1" y3="2.619064653718e0" z3="-1.366405345356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283917881149e0" y3="1.472255985437e0" z3="-1.451577652092e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.771678303573e0" y3="1.525959330565e0" z3="-1.387435887905e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656606027321e1" y3="2.534598171148e-1" z3="-1.623581117286e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0101,.0234;-1.19,.6971,-.1125;-1.1542,2.1436,-.3672;.0333,2.8931,.0348;2.5173,-.0012,.0553;1.2708,.6824,-.2405;1.2778,2.1971,-.1772;2.5179,2.8728,.1303;4.9525,.0199,.0243;3.7111,.724,-.0326;3.6891,2.1478,-.0394;4.9111,2.8944,-.2388;7.3789,-.0137,-.0451;6.183,.6915,-.1272;6.2176,2.1438,-.3591;7.4044,2.8753,.0452;9.8816,-.0164,.1218;8.6508,.6862,-.216;8.6619,2.188,-.0718;9.8653,2.8543,.3864;12.3029,-.0098,.2327;11.0662,.7018,.2377;11.0658,2.1402,.3678;12.2763,2.8636,.3899;14.717,.0166,-.0456;13.5155,.6947,.1087;13.4688,2.1502,-.0634;14.7398,2.9051,-.1543;17.2406,-.0273,-.3677;15.9333,.7394,-.4152;15.9908,2.1709,-.1656;17.19,2.8395,-.097;19.6936,.0276,-.0154;18.4654,.7408,-.1727;18.4227,2.1179,-.179;19.6583,2.8814,-.3086;.0144,4.243,.3243;-1.2359,4.9543,.3543;-1.2304,6.3806,.5256;-.0005,7.0913,.574;2.4968,4.2738,.3604;1.2561,4.9754,.4653;1.2452,6.374,.5503;2.4778,7.1107,.4231;4.936,4.2862,.1792;3.722,4.9775,.375;3.7311,6.4008,.3478;4.9276,7.0694,.0959;7.3888,4.2399,.2618;6.1518,4.9608,.2412;6.1658,6.3821,.1824;7.3909,7.0512,.095;9.8454,4.2562,.5532;8.6136,4.9561,.4487;8.6094,6.3619,.3278;9.8499,7.0527,.2918;12.2966,4.2576,.529;11.0738,4.9715,.6278;11.0572,6.3927,.5058;12.3047,7.119,.4211;14.7531,4.3076,.2343;13.5443,4.9858,.4568;13.5429,6.399,.4983;14.7726,7.1008,.383;17.2185,4.2714,.0447;15.9839,4.9897,.1843;15.9771,6.3895,.2547;17.1885,7.131,-.0424;19.6773,4.2723,.1285;18.4357,4.9383,.139;18.4858,6.3857,-.0057;19.6889,7.1069,.3736;-.0256,8.4903,.4162;-1.2245,9.2226,.3836;-1.2262,10.6566,.2595;-.0202,11.3777,.0507;2.4555,8.4758,.2233;1.2012,9.1657,.0249;1.218,10.6369,-.2118;2.4891,11.3588,-.028;4.8975,8.4555,-.36;3.6302,9.2017,-.2453;3.6856,10.6542,-.0422;4.9129,11.3388,.0927;7.4156,8.4714,-.243;6.1559,9.2313,-.4163;6.1503,10.6482,-.0314;7.3596,11.3171,.1455;9.837,8.4501,-.1409;8.6201,9.2212,.037;8.6115,10.5935,.1066;9.8573,11.3114,.1372;12.3234,8.4541,.0647;11.112,9.1899,-.2851;11.0829,10.6421,-.0427;12.2868,11.3457,.0265;14.7961,8.5004,.1322;13.5599,9.1265,-.2323;13.5422,10.6868,-.3;14.7786,11.3817,-.0224;17.2163,8.5618,.2105;15.9874,9.241,.1083;15.9932,10.6686,.02;17.2295,11.3429,.1206;19.6642,8.5136,.3902;18.4289,9.2336,.3128;18.4321,10.6585,.2958;19.675,11.3672,.2913;-.006,12.7585,-.0345;-1.2025,13.5021,.132;-1.2254,14.9109,.0631;-.0191,15.6482,-.3148;2.4929,12.7548,.038;1.2564,13.4535,-.3034;1.2777,14.9325,-.3532;2.4883,15.631,.092;4.9112,12.7503,.2713;3.6888,13.4666,.2006;3.6808,14.9044,.2461;4.9121,15.6019,.3539;7.3714,12.737,.3147;6.1468,13.4538,.3591;6.1507,14.8729,.3641;7.3788,15.5476,.2527;9.8478,12.7218,.2272;8.6001,13.4403,.2871;8.583,14.8445,.2152;9.8069,15.5735,-.1459;12.2968,12.738,.2451;11.0671,13.4127,.2266;11.0935,14.832,-.0891;12.3345,15.5673,.063;14.7331,12.7793,.1568;13.5304,13.4676,.2608;13.5246,14.9041,.237;14.7726,15.6361,.3075;17.2593,12.786,-.0753;15.9685,13.5335,-.0252;15.9979,14.9479,.3255;17.2206,15.6289,.3961;19.6864,12.7917,.2629;18.4813,13.5129,.2426;18.4647,14.9093,.3309;19.6936,15.6198,.2808;.0002,17.1097,-.0839;-1.2311,17.7777,.317;-1.2173,19.1896,.3262;.0206,19.8824,.2374;2.4738,17.0325,.2543;1.268,17.7782,.1863;1.2642,19.1618,.2716;2.5062,19.8734,.2667;4.9024,17.0055,.3346;3.7048,17.7347,.3772;3.7196,19.1633,.3165;4.947,19.8811,.2016;7.3981,16.977,-.0772;6.12,17.7298,-.0014;6.1628,19.1775,.1663;7.3829,19.8532,.0958;9.8475,17.0311,.0409;8.6405,17.733,.0899;8.629,19.1315,.104;9.8588,19.8341,.1422;12.2999,16.9875,-.2566;11.058,17.7192,-.0093;11.0804,19.1216,.1061;12.3116,19.8488,.1323;14.7919,17.0325,.2249;13.5842,17.743,-.1757;13.543,19.1808,.0502;14.7543,19.8777,.0331;17.225,17.0476,.441;15.9986,17.7499,.3182;16.0041,19.1637,.1133;17.2152,19.8425,.0523;19.6868,17.0579,.3699;18.4527,17.7647,.43;18.4446,19.1732,.2767;19.6721,19.8947,.2187;-.1326,16.5464,-1.4441;6.6745,17.304,-1.2967;13.0217,17.3482,-1.4681;1.3789,14.1635,-1.5813;10.4266,15.1196,-1.3798;16.6209,13.2456,-1.3012;1.1484,9.745,-1.3515;6.9069,8.8412,-1.587;13.5384,9.8639,-1.4771;4.0947,8.711,-1.5444;10.4353,8.694,-1.4701;17.8862,6.7887,-1.2739;-1.7745,2.6326,-1.5807;5.5374,2.6319,-1.533;13.9385,2.6191,-1.3664;1.2839,1.4723,-1.4516;8.7717,1.526,-1.3874;16.5661,.2535,-1.6236;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35872.3312852</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35864.6179185</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8599651</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36197.3697010</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35817.7908522</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8256699</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.2822715</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.2501876</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8110824</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.8983613</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.7309845</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8303476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.7827724</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.6316576</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8913270</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.9011007</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.1118060</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9655876</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.7186363</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.7017796</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0211833</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.7209542</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.3760816</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0362871</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.3434080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.0555430</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291476</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0408059</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.6746104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8281316</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1452697</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296743</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7427669</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8451879</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287818</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6455018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6369598</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293331</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6059247</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5980559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301169</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6028875</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6013810</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302422</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6181018</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6117938</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299459</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.621401</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-9.869164321818e-3 1.138946148260e-2 -1.814166090812e-2 1.212727403302e-2 9.739972286152e-3 -5.931995535903e-3 9.956511145313e-3 5.646188190674e-4 1.507596441210e-2 -8.107444684209e-3 8.100107825479e-3 -3.542233512029e-3 4.809346214563e-3 1.360332722143e-2 6.966917922175e-3 -1.235957871259e-2 -2.903128067401e-3 -2.031635732456e-2 4.052493009262e-3 -8.569401739364e-3 -1.200469836980e-2 9.778974273748e-4 -1.147898435617e-3 -2.934328444923e-3 -1.063971924015e-2 1.597553962645e-2 -4.150416971139e-3 1.544772874806e-2 1.424637312252e-3 -1.092955157485e-3 -8.280246958374e-3 -2.868979019111e-2 9.869145562973e-3 -1.331014433830e-2 1.464266596900e-2 9.561529841766e-3 -1.915902036405e-2 7.804249650687e-3 9.746853928510e-3 4.072413999038e-2 -2.860691786406e-3 -2.018025952037e-2 -1.583612719089e-2 -2.244430243713e-2 -1.800286843680e-2 -2.852590375413e-2 -6.331035950352e-3 -4.965946081431e-4 -1.081985961435e-2 2.421439470390e-3 
8.784520198036e-3 7.996282625305e-3 -8.919834405374e-4 1.439521484523e-3 1.124035685227e-2 2.070069713346e-2 8.646491526619e-3 1.761440908070e-2 3.570244294129e-3 -8.565043514985e-3 -2.708536509286e-2 1.472223587822e-2 -1.029654792078e-2 1.004579962183e-2 3.658120453543e-3 8.854924541649e-3 1.698017679177e-2 1.038487990824e-3 -7.954747750894e-3 -3.293242512712e-2 -1.700598098388e-2 9.110317831133e-3 2.480809684927e-2 1.622289206901e-2 -1.451654349744e-2 5.221993045789e-3 7.573868903228e-3 -5.392103437493e-3 2.110749190096e-2 -6.787959445382e-3 -2.762722010680e-3 -5.018134375745e-3 -2.203406035945e-2 -6.297854663522e-3 -2.513434504331e-2 3.968140663733e-3 -7.449546391926e-3 1.860552312274e-2 1.537798451377e-2 -3.606831953329e-2 -1.264148713122e-2 -1.346476780048e-2 4.021194692473e-3 3.889829916578e-2 -2.609203690598e-2 -1.396710260015e-3 -1.583331794247e-2 -1.817493255888e-2 -1.479973728864e-2 1.432561819827e-2 6.507832989878e-3 -1.890415680384e-3 2.059399931899e-2 3.140395225013e-2 1.993360365860e-4 
-2.817745410138e-2 1.101244634071e-2 1.434495928522e-2 2.406712917013e-2 7.532230334143e-3 -2.239900292846e-2 -1.023822591347e-2 -8.080605647177e-4 -1.160314048297e-2 -2.379680487386e-3 1.533166569155e-2 8.283851088270e-3 1.904338695113e-2 2.734823071154e-3 -2.109327809262e-2 1.160756042383e-2 -1.659148783466e-2 -1.290554963895e-2 -2.433908895300e-2 1.060020942809e-2 -6.181442347651e-3 -3.264431319775e-2 -5.042274090122e-3 -1.140496425657e-2 4.226751857230e-3 -4.213673982632e-3 -1.084977735213e-2 2.313333735185e-2 2.617982172442e-3 1.279992522910e-2 -1.869308510190e-2 -1.485870948887e-3 1.436372518144e-3 1.800197911269e-2 -4.241598744912e-3 3.032781060528e-3 6.728789019317e-3 9.855161959513e-3 -1.656054223164e-2 8.842612757240e-3 -1.508616644559e-2 1.708522444779e-2 9.641178321545e-3 1.214551775632e-2 1.877550717872e-2 -2.243083102451e-2 1.080597827571e-2 7.731102885950e-4 -2.245433674789e-2 -1.578461740432e-2 1.508825555123e-2 -1.799403601150e-3 1.227207533695e-2 1.317100939340e-2 -2.793439945987e-3 
-2.106358033500e-2 3.728499209368e-3 1.048229783617e-2 2.551256472093e-2 -1.520385125480e-2 -3.399339070689e-2 -1.090942400824e-3 -9.363563492375e-3 1.294537155103e-2 3.277696403478e-2 5.826714574570e-3 -1.868983765414e-2 -1.544497271987e-2 1.041225479484e-2 1.406208098495e-2 -1.346546652647e-2 -1.339379504053e-3 1.055034173075e-2 -2.233804843944e-3 4.559299625738e-3 -2.028326720442e-2 2.153976308832e-2 1.799076989238e-2 7.511313772903e-3 8.857822744872e-3 -9.524637510282e-3 3.161280476039e-3 -6.266972436554e-3 5.242628278314e-3 -3.818739083450e-3 -2.254581046679e-2 -3.499846097469e-3 -1.314444394145e-3 -1.065388513966e-2 1.097299442866e-2 1.589872080741e-2 3.096210054464e-2 -2.440174489300e-3 -6.867696599628e-3 7.876725909822e-3 -2.170260805342e-3 -6.831892804036e-3 1.156600790360e-2 -3.316394876649e-3 4.283444914664e-3 1.305774740027e-2 -3.741531620112e-3 1.315904022147e-2 8.344424084201e-3 1.803002090433e-2 -1.905929692564e-2 -5.462080670371e-3 -6.485658842385e-3 1.701100418136e-2 -2.346528852735e-2 
-2.007628212890e-4 -1.537681959242e-2 2.532549737611e-2 6.669678908836e-4 2.655314366622e-2 -1.597172428713e-2 1.595805047991e-2 1.880834980839e-2 4.770242821019e-3 -1.528678992865e-2 3.141627047900e-3 2.925921742441e-3 -6.877311271655e-3 -1.391802434097e-2 -3.992037631319e-3 -1.683841230820e-2 7.224073304088e-3 -1.500948339036e-2 -6.048817363907e-3 -1.031445664314e-2 6.905946460018e-3 1.250997435132e-4 8.383974309437e-3 -2.983020836121e-2 6.549535418294e-5 -2.264982238884e-3 3.955742580680e-3 -3.501903129405e-2 3.579911345161e-3 2.641357252850e-2 -1.672084482440e-2 -2.418901652589e-2 1.427040940880e-2 1.476730000710e-3 1.583866888459e-2 -1.092474495363e-2 4.612401601040e-4 -1.102718692100e-3 -8.262422280184e-3 7.099605193802e-3 2.009494920904e-3 -1.623248809468e-2 8.842136365681e-3 2.434327925727e-2 1.834475127137e-3 1.044013964279e-2 3.085192971552e-2 -2.468388618986e-2 -3.328813926220e-4 4.714726372564e-2 2.205103186935e-2 -2.575468872133e-2 -9.785889450681e-3 1.021953290323e-2 -5.759956492994e-3 
-6.365917960050e-3 1.800682285177e-3 -1.879756143531e-2 -4.478087544283e-3 5.029865626580e-3 -1.008894522688e-2 -2.298756921905e-5 1.431118733910e-2 -2.589805948154e-2 -1.390014713246e-2 5.401640255780e-3 -7.757136261783e-4 2.038194572529e-2 1.129595990233e-2 -4.134949714303e-3 -2.820755295760e-3 1.073885654248e-2 1.374794138066e-2 -1.341895933380e-2 -2.108576489185e-2 -2.484309472405e-2 1.969574913243e-2 -1.769788557304e-2 -4.110734072368e-3 -1.966814082320e-2 1.097748063590e-2 1.433140465113e-2 2.749021224625e-3 1.526145585910e-3 -3.916019380856e-3 -5.280865655579e-2 -2.797365248612e-2 2.408994957594e-3 4.922617972291e-2 6.193468842559e-3 1.733979390272e-2 -3.550069408991e-2 -1.072967671188e-2 2.675421143495e-2 8.897581502237e-3 2.925165219871e-2 3.850706320511e-3 -6.529919019333e-3 1.463132882644e-2 1.390236328820e-2 2.631790137965e-2 -8.119787726648e-3 1.156765526261e-2 -3.785063191979e-2 2.261389606036e-2 2.648370737821e-2 2.081784657322e-2 -7.699501397392e-4 1.383918939517e-2 -3.881678091343e-2 
1.853849804156e-2 2.378335268364e-2 1.234413516371e-3 2.089939392620e-2 7.692857191066e-3 1.534497224648e-2 4.104260058740e-3 9.756915182825e-3 -8.998571463126e-3 -9.344128894255e-3 2.551248156625e-2 -1.018058287578e-2 2.211928982004e-2 2.645869682290e-3 2.896463982241e-2 -1.679643579739e-2 1.183696772953e-3 -6.499843144122e-3 -3.424945072126e-3 6.218585863801e-3 -1.647070583172e-2 3.446019522080e-3 -9.426768479259e-3 -2.707317164466e-2 8.913018506264e-3 -1.949940050468e-2 1.456890374366e-2 -2.611567524338e-2 -8.975187407992e-3 -3.722969312102e-4 -1.082955396033e-2 -1.580699100092e-2 1.971473372074e-2 8.233281818569e-3 -2.203499325325e-2 -1.347814412733e-3 2.604714176108e-2 4.332734051787e-5 7.987913170020e-3 -1.744674362559e-2 -4.127012560536e-3 -1.747304184145e-2 1.123001193154e-2 -1.778057489792e-2 9.735446703933e-3 4.528340085385e-2 -5.245943526424e-3 2.164924823640e-2 1.312984033766e-2 -6.493213273881e-3 -1.326687139841e-2 -6.484934490566e-3 -1.409059863588e-2 3.223014247643e-3 -8.384537469118e-3 
-3.819852820818e-3 1.293927209579e-2 1.874062381996e-2 -1.816280475344e-2 -6.337530170406e-3 -1.460630967103e-2 3.205231500129e-3 -1.102699409427e-2 -2.513942676109e-3 1.369797894142e-2 -5.909356462299e-3 -1.108637205423e-2 3.438394880478e-5 -1.835418013232e-3 -1.557595360734e-2 -1.697047941019e-2 -1.997778085259e-2 -6.050135680644e-3 9.415594678044e-3 -1.852067247356e-2 -7.216873108934e-3 -2.155038474462e-2 -6.443505178752e-3 -6.316179141967e-3 -6.181166665270e-3 -1.635217266677e-2 -2.047817431474e-3 -9.251985583389e-3 -2.213047875172e-3 -1.224817268557e-2 2.196941624684e-2 2.599025602021e-2 5.146787237975e-3 8.867678911519e-3 8.210673313839e-3 -6.617149851167e-3 4.395126075272e-3 -2.239782859360e-2 2.181068143990e-2 -9.370910145314e-3 -6.404922507657e-3 -1.194372433366e-2 1.858321807148e-3 -9.222948947766e-3 -1.721082758759e-2 -1.292069464452e-2 8.194468825452e-3 -7.644402169154e-3 9.095727751377e-3 -4.939109438416e-3 -1.151797463407e-2 -3.058920680482e-3 1.043962911438e-2 -1.172125220929e-2 
3.639769064487e-3 -7.764734185969e-3 4.037724291093e-3 -8.249127721029e-4 -3.520270221996e-2 3.339216128189e-3 2.993760783446e-3 2.218449118570e-2 -6.882210518683e-3 -3.854833142028e-3 -2.154116321717e-2 -5.768748264077e-3 6.843683023468e-3 -3.233228497174e-3 -9.308042300108e-3 1.293904444045e-2 2.455248789693e-2 1.124594275594e-2 -3.523068629527e-3 -2.464698883087e-2 -1.004550241301e-2 6.325914220715e-3 -4.312355715961e-3 2.799366095741e-2 -2.150276729974e-2 1.144373005251e-2 -2.432641886830e-3 -3.188844925634e-3 -1.408439400034e-2 3.766673157848e-3 8.179049958629e-3 -3.008288588815e-2 -1.231006183670e-2 1.131631538802e-2 -6.129610328975e-3 3.321955463109e-2 -1.614765082010e-4 7.432274768472e-3 2.045672855146e-3 7.206459629651e-3 -1.549265853256e-2 -8.208481570386e-3 9.717626449401e-3 1.140696016522e-2 1.592898360335e-3 2.548292420567e-2 -3.090075303609e-3 -1.477411141141e-2 1.490021949591e-3 -9.688945188243e-3 -7.675898398418e-3 -8.383799881037e-3 -1.156779621030e-2 -2.500198092837e-3 3.308996978914e-2 
2.951115759496e-2 3.010451854303e-4 1.649513119982e-2 5.810125267586e-3 -8.077635857302e-3 2.496102236784e-2 9.240725160724e-3 4.357983586915e-3 1.107678280814e-2 -1.260713221704e-2 1.998566088619e-2 3.189618156857e-2 2.301519658078e-2 -8.691197608235e-3 3.948479776468e-3 4.454684852707e-3 2.409743427334e-2 5.328999199358e-3 4.916964732978e-3 -2.145203358473e-4 1.667308755050e-2 2.247131626654e-3 -2.374497238614e-3 1.064187743180e-2 6.381481011445e-3 -1.425748413081e-3 8.573186634244e-3 2.495853624513e-4 2.091662815286e-2 -2.258953231696e-2 1.191929287137e-2 -1.133572613040e-2 -7.838693647938e-3 -1.524821826439e-2 3.178368752744e-3 -5.076760486271e-3 -4.527129487449e-3 1.292235871982e-2 -1.100185928011e-2 3.711396720918e-3 -1.325295756998e-2 9.795930508511e-3 -1.537097196189e-2 -6.995756669001e-3 8.159308673976e-3 1.298602362213e-2 -1.166129036483e-2 1.395694258649e-3 1.393426294671e-3 4.960306340736e-3 1.501065906812e-2 6.608115485293e-3 -8.112441986007e-3 1.444574583566e-2 1.343508547418e-2 
-3.019753283038e-2 -8.176557342814e-3 1.612027266918e-2 7.239449876780e-3 1.197823382751e-2 -3.220227742706e-4 -7.803195395313e-3 1.976195701410e-2 -1.058816875485e-2 3.531503764325e-2 -1.772654569368e-2 -3.640672040524e-3 -1.095149469502e-2 -2.181554638061e-2 -4.678730001060e-3 2.308248978657e-2 1.110964529656e-2 -9.278002189708e-3 1.199911648786e-2 2.157130057892e-3 7.011106728255e-3 6.771439858632e-3 2.867502429692e-2 1.856441332722e-2 -5.873534436953e-3 1.320078312835e-2 3.668940843249e-3 -1.386210383346e-2 -1.104563493814e-2 6.100324612633e-3 -1.167564616951e-2 1.908961299620e-2 1.773708927476e-2 -9.263243687369e-3 -4.153273326357e-2 -1.224598273993e-2 2.564437305493e-2 1.073541661502e-2 6.197943910735e-3 8.831465514563e-3 -1.422877878695e-2 -1.296876262076e-2 1.338592891928e-2 1.127992003742e-2 5.491708615409e-3 -9.552339305878e-3 -7.264564329392e-3 2.172451941559e-2 -1.413379617448e-2 2.689593026927e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">6.501428762495e-3 1.739970700811e-1 2.490213074141e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.280865655579e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.507906891527e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.280865655579e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016343239707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952638353484e-1 5.087357390004e-1 4.655092251200e-1 7.516296961802e-1 4.555750953785e-1 5.001991498068e-1 1.879549993686e-1 4.877151035631e-1 4.896758138258e-2 3.171537654679e-2 6.452368424931e-3 3.110835692118e-2 4.551671266531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022358010357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027281711368e-1 5.037163763736e-1 4.687683642955e-1 7.631465535224e-1 4.575908446401e-1 4.727246897217e-1 1.833008490811e-1 5.079587796257e-1 4.626556245430e-2 2.653236347576e-2 5.691921141098e-3 3.508712112347e-2 4.884641376567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989051013510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905558806116e-1 5.851966173783e-1 3.936081607693e-1 5.793014987786e-1 4.015453335644e-1 5.352822483966e-1 3.057118432969e-1 5.091436997065e-1 4.949093356628e-2 6.440161466134e-2 6.210339215671e-2 5.662342486125e-2 5.608636576225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033286942721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160627446284e-1 4.985985739172e-1 4.706006986266e-1 7.518629956331e-1 4.934440078482e-1 4.931142035745e-1 1.955872048271e-1 4.549033061799e-1 4.796191832184e-2 2.830024269051e-2 1.251642424702e-2 2.576034478080e-2 4.457427744563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013172951781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948394235172e-1 5.089561879618e-1 4.542589702979e-1 7.576374551919e-1 4.582095476933e-1 5.028815766359e-1 1.883059706230e-1 4.874374382738e-1 4.768721322886e-2 3.072273501692e-2 6.376008406622e-3 2.936294475961e-2 4.649748017464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996559570414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999090072850e-1 5.814875083576e-1 4.019920451282e-1 5.936117239502e-1 3.967121600711e-1 4.887920062032e-1 2.928095920361e-1 5.562121365413e-1 5.652883425790e-2 5.613382679605e-2 6.013911972882e-2 6.254637517082e-2 4.968523488719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983896344930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973373721915e-1 5.839680825842e-1 3.975917859451e-1 5.830030303300e-1 3.880380532695e-1 5.000114351945e-1 2.874834358624e-1 5.640633389435e-1 5.334517815264e-2 4.992896932623e-2 6.471435695722e-2 6.430768369238e-2 5.010362248042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016974182931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909932390300e-1 5.102154775835e-1 4.584709884157e-1 7.589103746758e-1 4.602442256222e-1 4.961079472915e-1 1.917968870325e-1 4.863683975907e-1 4.762226443799e-2 3.148636382431e-2 7.158726714925e-3 3.070491155786e-2 4.689437915422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989219971725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794372689538e-1 5.180378376363e-1 4.559553369255e-1 7.509912142734e-1 4.330412939649e-1 4.968755414033e-1 1.812468940536e-1 5.110908844690e-1 4.716780227304e-2 3.076293419258e-2 3.751854381371e-3 3.417256216071e-2 4.668854703722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998722803658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764686646120e-1 5.200991247012e-1 4.433591852780e-1 7.528316338833e-1 4.535127262339e-1 5.035137353060e-1 1.796400188559e-1 5.015577357452e-1 4.660451439449e-2 3.502806071132e-2 3.411436693797e-3 3.422852775479e-2 4.846743948802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008894577837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954131596212e-1 5.097412450008e-1 4.291363168793e-1 7.462060448372e-1 4.730272409422e-1 5.153368642794e-1 1.896846391492e-1 4.845105421304e-1 4.644106911388e-2 3.477625977719e-2 6.766776656722e-3 2.877889689651e-2 4.907552255261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974519955347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914879496079e-1 5.842816692899e-1 4.064359077182e-1 5.709886841846e-1 3.827710625580e-1 5.395728157668e-1 2.987739738991e-1 5.219235376362e-1 4.948673807237e-2 5.721329470248e-2 6.775843779114e-2 5.295110740551e-2 5.087477671487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019738048053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979027569925e-1 5.064387917316e-1 4.613026812051e-1 7.696504414768e-1 4.521993318510e-1 4.997911496341e-1 1.790070948796e-1 4.917133812189e-1 4.833630756631e-2 3.201987568129e-2 4.092013330308e-3 3.036939747421e-2 4.691482501133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019577680408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999427617250e-1 5.055587218769e-1 4.664259956472e-1 7.588131899394e-1 4.605147245586e-1 4.747501431793e-1 1.837772973603e-1 5.078516964641e-1 4.532606280550e-2 2.703536006611e-2 5.203120839542e-3 3.566919711874e-2 4.870940882792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995705311092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925288659560e-1 5.829724746543e-1 3.944749310862e-1 5.928954981399e-1 4.076548195409e-1 5.336073615371e-1 3.038510876686e-1 4.989924104902e-1 5.047632496767e-2 6.317983624005e-2 5.988857866047e-2 5.821842131331e-2 5.696470083708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033919902795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.139663788690e-1 4.991909209075e-1 4.663035126346e-1 7.578865637407e-1 4.793102655397e-1 4.971049554889e-1 1.952735071288e-1 4.644423198447e-1 4.791968938689e-2 2.996503183339e-2 1.084282129804e-2 2.552022738053e-2 4.619370874268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012799995739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950001107142e-1 5.098991045798e-1 4.533189916267e-1 7.545888973951e-1 4.672098373666e-1 5.061159272404e-1 1.850824027438e-1 4.804142862866e-1 4.731882809424e-2 3.301228693183e-2 5.820882822114e-3 2.842798749721e-2 4.659045244079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992813823189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955176414769e-1 5.836721649309e-1 3.876252825499e-1 6.011277672195e-1 3.967433054512e-1 4.980999111616e-1 2.917498817891e-1 5.532588402558e-1 5.851244120294e-2 5.933002468607e-2 5.617710881648e-2 6.057886822183e-2 5.042058542671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978534775726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953338284260e-1 5.849217516692e-1 4.086728513928e-1 5.624670212038e-1 3.927026979243e-1 4.995617899679e-1 2.967638821329e-1 5.582782230436e-1 5.101898265478e-2 4.630021016701e-2 6.945653461233e-2 6.458601138021e-2 4.847099115113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012993938462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903440568609e-1 5.111872687967e-1 4.621217755474e-1 7.480787311510e-1 4.669569826261e-1 4.968855708431e-1 1.974613980007e-1 4.783154420332e-1 4.767708741296e-2 3.064904977022e-2 8.389020597084e-3 2.916451234562e-2 4.576304247731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998143590181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787819332614e-1 5.185540310694e-1 4.483622198854e-1 7.607266217042e-1 4.452035861068e-1 5.057885235964e-1 1.743568772603e-1 5.022824268230e-1 4.799176093700e-2 3.243061429780e-2 2.045130363030e-3 3.473706672676e-2 4.688279814954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999786605056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829195553606e-1 5.162026399901e-1 4.451145348209e-1 7.549963187610e-1 4.509378969319e-1 4.990674297927e-1 1.795761092948e-1 5.054077865091e-1 4.555874103645e-2 3.329856172076e-2 3.248120722982e-3 3.472969199754e-2 4.872921811699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994262348790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786807776313e-1 5.194195639099e-1 4.389843086530e-1 7.481021116570e-1 4.483624012310e-1 5.045571160478e-1 1.809389193885e-1 5.077677867623e-1 4.550100694740e-2 3.312755404514e-2 3.075568092269e-3 3.560171433169e-2 5.014352009228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016195622386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944409002792e-1 5.099280220468e-1 4.523477071878e-1 7.545274241314e-1 4.884663606574e-1 5.026527254449e-1 1.885686780342e-1 4.652305269751e-1 4.667328811366e-2 3.216206536524e-2 8.229509556289e-3 2.661531786324e-2 4.635309673080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010996183941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970229261572e-1 5.083904434059e-1 4.513809663640e-1 7.390139689733e-1 4.720315185284e-1 5.019365353463e-1 1.947590231494e-1 4.838140199726e-1 4.667206351444e-2 3.418516933954e-2 7.354234482204e-3 2.726730077965e-2 4.716801392809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024090786606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982783819097e-1 5.057137736536e-1 4.657919062289e-1 7.735792846139e-1 4.546714591068e-1 4.777844035564e-1 1.788408203967e-1 5.072339718395e-1 4.658512109401e-2 2.650289910456e-2 5.016045378872e-3 3.498111986049e-2 4.911159986287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985545240042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932634275521e-1 5.877390092269e-1 3.852073143860e-1 5.607376582157e-1 4.249163344324e-1 5.442399708390e-1 2.998441053531e-1 5.074428839827e-1 4.701661621838e-2 6.407400315233e-2 6.843359846331e-2 4.987684133387e-2 5.275347688609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974320079341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879767357525e-1 5.896144196411e-1 4.001067224435e-1 5.949105571057e-1 3.650291854659e-1 5.425239765881e-1 2.845600441862e-1 5.297449256495e-1 5.251953871554e-2 5.405866114081e-2 5.415143042545e-2 6.609856949831e-2 5.302531272849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982806803406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990273176929e-1 5.801432305641e-1 4.053283210883e-1 5.839632218181e-1 3.990910717423e-1 5.332815885949e-1 2.964769972150e-1 5.078532623554e-1 5.005166269867e-2 5.707571807642e-2 6.439291045424e-2 5.454377222653e-2 5.157772887871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991455221597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950798418664e-1 5.813411822365e-1 3.971072409983e-1 5.885301330287e-1 4.062348219088e-1 5.326142043546e-1 3.008909180068e-1 5.049324872876e-1 5.026731388729e-2 6.443938661883e-2 6.068718392163e-2 5.450876943306e-2 5.482173804876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032830370128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160297069429e-1 4.970584032913e-1 4.637117276414e-1 7.795899108429e-1 4.635536785068e-1 4.769534088833e-1 1.739800043077e-1 5.019285860498e-1 4.702822230932e-2 2.677062512014e-2 5.887071772333e-3 3.199408946029e-2 4.834493499984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000253393019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765891403078e-1 5.173370498008e-1 4.474120663883e-1 7.546172405813e-1 4.464018490052e-1 4.974614420489e-1 1.827112176111e-1 5.088091760726e-1 4.637245449097e-2 3.398532096395e-2 2.554049966102e-3 3.777284679132e-2 4.822953899067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994506664472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795597305553e-1 5.172959434791e-1 4.573285272034e-1 7.473577647488e-1 4.370737867140e-1 4.941763842903e-1 1.849515225712e-1 5.105986522621e-1 4.694201735256e-2 3.212777989402e-2 4.250301559061e-3 3.594566883709e-2 4.689858500504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012250558449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932178485470e-1 5.097321850773e-1 4.407212824203e-1 7.564964985403e-1 4.705223090569e-1 5.155443628510e-1 1.846873946114e-1 4.778643137454e-1 4.962145069842e-2 3.497832293471e-2 5.332600852478e-3 2.773093058518e-2 4.580105852851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009753691138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979310510470e-1 5.078612856278e-1 4.428627035510e-1 7.598537434517e-1 4.627540087673e-1 5.145156110715e-1 1.793526647619e-1 4.824052509732e-1 4.987223232284e-2 3.360984143139e-2 4.698137361091e-3 2.860003632483e-2 4.543712444676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974245692315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911416518074e-1 5.861300026147e-1 4.030471212166e-1 5.762304286903e-1 3.827773089621e-1 5.373743089059e-1 2.956496418208e-1 5.241524253089e-1 5.071603458341e-2 5.666961832947e-2 6.426683911622e-2 5.515523786354e-2 5.093507309583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546726464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815410885286e-1 5.156500801071e-1 4.624772500582e-1 7.506548930065e-1 4.471654160079e-1 4.915906357874e-1 1.876645156154e-1 4.938660468151e-1 4.804487705423e-2 3.406790177268e-2 5.033881343911e-3 3.256395901231e-2 4.522618135439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997264443573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836474741452e-1 5.148651784551e-1 4.502280833260e-1 7.592457552985e-1 4.551032149545e-1 4.926451159432e-1 1.807952116563e-1 4.980766705297e-1 4.632357206099e-2 3.163188559245e-2 4.487309396700e-3 3.349320320962e-2 4.672176900504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000103214890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802935815848e-1 5.176261963581e-1 4.492119757474e-1 7.599087670092e-1 4.588481634452e-1 4.976482594311e-1 1.762064141692e-1 4.957076718604e-1 4.627257318386e-2 3.415774656544e-2 2.801758511137e-3 3.362138464882e-2 4.779872237578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996513303325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832133571576e-1 5.165173780699e-1 4.562224806503e-1 7.636352272065e-1 4.445214444473e-1 4.955057983722e-1 1.722359558887e-1 5.008435026851e-1 4.756972758280e-2 3.493070210859e-2 1.982453790920e-3 3.277389787872e-2 4.656137748639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000520537636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829562523178e-1 5.146984994292e-1 4.530707689944e-1 7.652458025047e-1 4.472747615464e-1 4.919095025251e-1 1.763584028766e-1 5.042334986890e-1 4.590637085323e-2 3.418561097522e-2 3.376626395187e-3 3.356764802396e-2 4.773679250558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998255920064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879501376813e-1 5.134869935332e-1 4.522523054270e-1 7.657595893384e-1 4.539589107748e-1 5.027190724926e-1 1.676494638628e-1 4.911303221914e-1 4.842513494324e-2 3.505368590302e-2 2.778463898383e-3 3.211244437368e-2 4.497939564391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000891007698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877974893004e-1 5.131210157628e-1 4.491440316476e-1 7.713018889205e-1 4.558598344800e-1 5.037472512340e-1 1.677035362307e-1 4.894581795745e-1 4.839038347212e-2 3.543791490203e-2 2.042639623065e-3 3.169423629536e-2 4.519260625458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991996254432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804062952529e-1 5.168065348587e-1 4.524538587917e-1 7.465395942407e-1 4.468537244925e-1 5.015497273373e-1 1.887216758739e-1 4.936866503957e-1 4.878906560247e-2 3.547123643148e-2 3.737130833339e-3 3.148642317460e-2 4.549433714668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013177449060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927899859333e-1 5.095903936540e-1 4.814118762520e-1 7.411646894588e-1 4.408184126580e-1 4.633659136637e-1 1.999665361157e-1 5.220504177222e-1 4.544617331772e-2 2.475766845492e-2 8.220161397010e-3 3.562685574892e-2 4.796836468372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999739087717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786322835944e-1 5.177956063424e-1 4.461242585111e-1 7.599560199294e-1 4.467874338930e-1 5.022333881879e-1 1.765053522681e-1 5.052912501073e-1 4.721735371505e-2 3.345111114916e-2 2.479941258208e-3 3.577245725566e-2 4.749263150554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993240546777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806259490465e-1 5.184399811168e-1 4.484288747399e-1 7.457235236548e-1 4.486763670017e-1 4.989829569958e-1 1.840193041008e-1 5.041619174665e-1 4.697670542314e-2 3.288855211427e-2 4.333213575394e-3 3.272632208150e-2 4.725687946013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014651261754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990580886114e-1 5.056012521918e-1 4.944688039157e-1 7.363845537129e-1 4.480680421338e-1 4.518598118080e-1 2.033634021883e-1 5.144668556233e-1 4.493829579445e-2 2.455237157803e-2 9.804480914988e-3 3.489326272956e-2 4.719204055155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994973701253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764969276379e-1 5.187633803999e-1 4.487264848672e-1 7.425913849305e-1 4.419905014477e-1 5.054867986559e-1 1.915379018315e-1 5.023578887912e-1 4.847822671761e-2 3.546792911774e-2 4.507946844888e-3 3.268002148841e-2 4.588830852230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991680474443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759502236624e-1 5.215113408780e-1 4.404944998265e-1 7.494648078048e-1 4.415556924736e-1 5.064763138648e-1 1.784330099911e-1 5.126046540193e-1 4.772798943281e-2 3.282129738337e-2 2.603099228082e-3 3.390914054333e-2 4.812840533445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998185283779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750068468283e-1 5.205156757742e-1 4.494243017324e-1 7.511906869282e-1 4.374673401808e-1 5.013958999907e-1 1.793990254389e-1 5.145721298739e-1 4.732436304925e-2 3.252464925219e-2 2.547128484069e-3 3.867800115587e-2 4.813923508971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024883267691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065628876766e-1 5.001783018180e-1 4.820109314740e-1 7.687066059613e-1 4.528480374307e-1 4.623514345567e-1 1.828469557538e-1 5.073178515271e-1 4.562579243728e-2 2.587596768390e-2 7.703581176932e-3 3.536270247339e-2 4.749221772170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996497385565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795413819072e-1 5.178699741997e-1 4.489892703086e-1 7.584159190771e-1 4.467297535676e-1 5.001211554704e-1 1.789118901114e-1 5.028132131871e-1 4.681113671646e-2 3.397603484394e-2 2.600104996284e-3 3.234462919768e-2 4.737292198205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995631613500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826841188480e-1 5.164710053796e-1 4.475105690311e-1 7.584327490529e-1 4.489794184280e-1 5.027216632617e-1 1.769071859022e-1 4.995672129716e-1 4.769875940001e-2 3.364455937117e-2 3.215585891697e-3 3.133913626829e-2 4.645964969351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003137071485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838825190524e-1 5.151410353344e-1 4.546864227820e-1 7.519459244300e-1 4.467730465548e-1 4.994753909464e-1 1.794716495676e-1 5.034086292512e-1 4.822360094032e-2 3.311340603402e-2 3.679758582649e-3 3.680242672712e-2 4.653326128232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021912640755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028575895181e-1 5.036672960976e-1 4.916955207884e-1 7.525204215481e-1 4.537551494975e-1 4.548774464770e-1 1.930121090880e-1 5.088768481428e-1 4.487651222679e-2 2.428192651848e-2 8.883563932141e-3 3.523322876397e-2 4.737502815605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995241006690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817026315669e-1 5.164524722152e-1 4.516094011822e-1 7.543613886181e-1 4.462298706390e-1 5.020293366755e-1 1.797610908065e-1 4.986806563675e-1 4.817411208626e-2 3.474159662200e-2 3.356745243723e-3 3.200036709008e-2 4.614133757762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995231280500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837375785405e-1 5.165332304057e-1 4.497697519363e-1 7.640279780027e-1 4.526054339582e-1 4.977570885853e-1 1.696795235361e-1 4.997604782037e-1 4.670932039771e-2 3.276106063047e-2 2.110520252511e-3 3.235972868071e-2 4.741958737049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993236467193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791930429376e-1 5.185709011340e-1 4.511628749691e-1 7.528706492759e-1 4.494559392281e-1 4.950193723745e-1 1.808458120289e-1 5.022892237899e-1 4.730782370301e-2 3.223299891993e-2 3.916516847386e-3 3.374134899390e-2 4.662996299053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995701239291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803495111663e-1 5.167093317342e-1 4.661443150692e-1 7.458464648205e-1 4.465850496290e-1 4.860614567681e-1 1.915734266723e-1 4.962075276309e-1 4.776911801412e-2 3.384615867736e-2 6.130580396355e-3 3.329154859750e-2 4.518675011496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011673462759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933157915465e-1 5.091638156719e-1 4.785378865582e-1 7.515809747816e-1 4.500515674376e-1 4.633438079450e-1 1.920185435910e-1 5.130150582669e-1 4.501276489918e-2 2.572466948715e-2 7.871175245532e-3 3.412372383441e-2 4.791368349355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996096409816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813977956184e-1 5.169898833992e-1 4.468251570679e-1 7.508321155681e-1 4.538599371217e-1 5.044838280958e-1 1.809507939782e-1 4.959932654276e-1 4.767379594398e-2 3.434253704238e-2 3.814140065427e-3 3.301744716159e-2 4.591571332569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997393894058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815797791690e-1 5.170108822635e-1 4.475464111895e-1 7.686984882958e-1 4.512566747567e-1 5.030473311875e-1 1.696034336902e-1 4.966691218760e-1 4.836894954368e-2 3.365437710779e-2 2.000097574043e-3 3.172577879186e-2 4.623256861231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001495625100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772503437785e-1 5.191822819071e-1 4.553947973558e-1 7.561084558023e-1 4.505023921073e-1 4.907640589255e-1 1.830152837176e-1 5.021781306473e-1 4.603526116057e-2 3.538410210016e-2 3.890487200295e-3 3.398720036862e-2 4.780283002883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003671122881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844201505466e-1 5.147154570443e-1 4.529539650245e-1 7.577129437175e-1 4.546068523389e-1 4.923682889626e-1 1.787396572924e-1 5.013651875653e-1 4.619963961480e-2 3.294802021902e-2 3.780320518246e-3 3.632224766381e-2 4.753839237326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995132256358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776461317827e-1 5.186817477536e-1 4.448687265159e-1 7.506777309592e-1 4.396948826989e-1 5.073825995000e-1 1.816604670958e-1 5.070703452896e-1 4.821972563530e-2 3.414421542398e-2 2.983647365031e-3 3.542299974280e-2 4.667903659557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017126656412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973904886932e-1 5.075336505864e-1 4.397903926597e-1 7.615562648706e-1 4.718941753843e-1 5.123080666168e-1 1.847220363645e-1 4.797547138127e-1 4.826618818081e-2 3.425937828946e-2 5.460173409195e-3 2.697207298337e-2 4.721905456086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985331362042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898433804222e-1 5.870221015472e-1 3.871927769557e-1 5.849646179826e-1 3.895199990607e-1 5.492986699260e-1 2.941304372546e-1 5.201314721944e-1 5.182836826950e-2 5.982634670814e-2 6.094137604008e-2 5.687665901221e-2 5.375515666847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018315435930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942120451324e-1 5.087102404488e-1 4.873771395920e-1 7.450050858000e-1 4.505004949756e-1 4.592150289614e-1 1.981311578804e-1 5.108801949975e-1 4.512919559966e-2 2.437382483592e-2 8.709120608496e-3 3.853177482727e-2 4.754013227070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013399712381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903781193938e-1 5.131031517861e-1 4.696659755497e-1 7.657235177993e-1 4.341916292317e-1 4.761290017018e-1 1.722235639209e-1 5.265484227776e-1 4.696599743366e-2 2.608837241694e-2 4.023494697296e-3 3.873509683566e-2 4.962336883639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978320395666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937903522422e-1 5.865142958195e-1 3.790642923932e-1 5.796727941555e-1 3.956507232186e-1 5.501091927462e-1 2.923505966006e-1 5.210069747883e-1 5.022431654080e-2 6.095195486706e-2 6.400060908612e-2 5.168385305698e-2 5.330044015111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016184553673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957270334507e-1 5.076066890753e-1 4.451316049055e-1 7.565572740681e-1 4.795119715897e-1 5.068879613825e-1 1.912272982869e-1 4.731060370549e-1 4.673435471894e-2 3.394833183090e-2 6.988596211960e-3 2.593193372239e-2 4.682546737511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011956417810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932745464894e-1 5.088204369402e-1 4.622078579406e-1 7.602378332427e-1 4.594303631729e-1 4.961225991456e-1 1.872577981573e-1 4.834397206758e-1 4.832986838603e-2 3.083315517233e-2 7.667886409520e-3 2.875233755608e-2 4.558201452191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995115222931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784874056024e-1 5.188840255781e-1 4.406072764713e-1 7.523130422125e-1 4.537098925353e-1 5.030779776386e-1 1.775609868984e-1 5.053834914358e-1 4.595626325222e-2 3.308997629694e-2 2.918532098397e-3 3.405435891475e-2 4.907199399649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995900433049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798124867158e-1 5.175715661356e-1 4.410861054731e-1 7.540311335980e-1 4.601698809541e-1 5.023867836294e-1 1.790993093131e-1 4.984369064202e-1 4.555359119756e-2 3.329895997359e-2 3.869624689327e-3 3.236877856788e-2 4.821530638074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015063866687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001047594605e-1 5.072694268139e-1 4.618590275355e-1 7.516351662285e-1 4.609230281283e-1 5.082839733360e-1 1.842447477976e-1 4.781610134054e-1 4.969869404027e-2 3.521585094629e-2 5.547633186275e-3 2.725349217040e-2 4.486705363807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038874577075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.116562966076e-1 5.036573419099e-1 4.798117998577e-1 7.602864095393e-1 4.991282631817e-1 4.881481709013e-1 1.865602408410e-1 4.492798702923e-1 4.826074003156e-2 2.887409346594e-2 1.310749062195e-2 2.449676029132e-2 4.560709953331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974614768479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973414803978e-1 5.872252772286e-1 4.191291657959e-1 5.491643529519e-1 3.967804216781e-1 5.058068736821e-1 2.886367522616e-1 5.548120759301e-1 4.975634339322e-2 4.263415730015e-2 7.158190753972e-2 6.405913312552e-2 4.768682719457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996829096737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974275335643e-1 5.829858891289e-1 3.757656391698e-1 6.081087134713e-1 4.071633045666e-1 5.116624598292e-1 2.881655211387e-1 5.403297900801e-1 6.111397790466e-2 6.635961826154e-2 5.017041037011e-2 5.760146841397e-2 4.997477083767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024015979103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016903204969e-1 5.056920637612e-1 4.600422909435e-1 7.602462806700e-1 4.553277419484e-1 5.067082873903e-1 1.779497234827e-1 4.914478223143e-1 4.957786598718e-2 3.462796693451e-2 3.300307511782e-3 3.000557673480e-2 4.739973092732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990597490002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006169095044e-1 5.800950455553e-1 4.082525212464e-1 5.951706241474e-1 3.771237794193e-1 5.325809156776e-1 2.962581828721e-1 5.218562337811e-1 5.274308893679e-2 5.462556351120e-2 5.739683913367e-2 6.015628017517e-2 5.372150604147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980196178560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900829389225e-1 5.875415854261e-1 3.826915166295e-1 5.542072551238e-1 4.237320953318e-1 5.427957565736e-1 3.064441406679e-1 5.075874208471e-1 4.655278617458e-2 6.494417907679e-2 6.884486012442e-2 5.092393588678e-2 5.384770777553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019926928672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010551434274e-1 5.050248422126e-1 4.622226304772e-1 7.689395645515e-1 4.532568773639e-1 4.796777522968e-1 1.775906960181e-1 5.095943801899e-1 4.636299537757e-2 2.703236766964e-2 4.913519693160e-3 3.519617371658e-2 4.905998567743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994886271894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792984154584e-1 5.170851201525e-1 4.571293432462e-1 7.529143081648e-1 4.419449304418e-1 4.946095579262e-1 1.810657812278e-1 5.060611763163e-1 4.751836996215e-2 3.061657032002e-2 3.701452241062e-3 3.645391333260e-2 4.648733310404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977884786783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889532063691e-1 5.894885197782e-1 3.899456603800e-1 5.548843729085e-1 4.191374629733e-1 5.459349659858e-1 2.952121930898e-1 5.160355971466e-1 4.686149344585e-2 6.019871950212e-2 6.936400896116e-2 4.943137814660e-2 5.243720809546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999004694192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.026309698857e-1 5.785243267878e-1 3.985238505644e-1 6.031435893695e-1 3.960904553218e-1 5.329084573904e-1 2.925045503204e-1 5.123467656345e-1 5.212973037243e-2 5.885477280956e-2 5.586541372548e-2 5.940363302972e-2 5.607817898085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018839733093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022978548310e-1 5.034885724885e-1 4.903216927277e-1 7.562793644456e-1 4.507708873183e-1 4.528503791268e-1 1.893018615151e-1 5.130219996309e-1 4.530769393499e-2 2.499044217947e-2 7.299465455628e-3 3.523153728806e-2 4.767798215066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995361154149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851908198559e-1 5.154453567069e-1 4.527560488968e-1 7.525209732210e-1 4.491020650115e-1 4.946902604666e-1 1.794207162825e-1 5.035106685983e-1 4.671451188192e-2 3.170355881737e-2 3.872957466763e-3 3.352159018075e-2 4.691162676304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973529609495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.851229338805e-1 5.924637056648e-1 4.026949944080e-1 5.567876240541e-1 3.932456544782e-1 5.402937851582e-1 2.977003539930e-1 5.271191002764e-1 4.829944932187e-2 5.724713131928e-2 6.834860057029e-2 5.324766035807e-2 5.095861601176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027758840910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018014791490e-1 5.084129786398e-1 4.340007224775e-1 7.723036012313e-1 5.071067383123e-1 5.198789848221e-1 1.736262168801e-1 4.506770295678e-1 4.892462544933e-2 3.213907708922e-2 9.385981428716e-3 2.316504794875e-2 4.633635791436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995056762059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785144653791e-1 5.176331815708e-1 4.562656146395e-1 7.462883747504e-1 4.399383419576e-1 5.060077518707e-1 1.854314977964e-1 4.985203961242e-1 4.983695855626e-2 3.595045789946e-2 3.027073147651e-3 3.233871616656e-2 4.530393220034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990145550142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779034541058e-1 5.187663448628e-1 4.488307810969e-1 7.514804700627e-1 4.435877421720e-1 5.031499910609e-1 1.779367988428e-1 5.050807226795e-1 4.756551964644e-2 3.309538461324e-2 3.137025475442e-3 3.317123696193e-2 4.644007856170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035556402774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188396656140e-1 4.966201886422e-1 4.784976422337e-1 7.464945774056e-1 4.849475685569e-1 4.833464454316e-1 2.040840917982e-1 4.633688665752e-1 4.774737644599e-2 2.576162155864e-2 1.380757835167e-2 2.766567858924e-2 4.437510157120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984797659745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827045796454e-1 5.884978601755e-1 3.888364916494e-1 5.868508990954e-1 3.939198924148e-1 5.372838671251e-1 3.025176506831e-1 5.152901322023e-1 5.072796550553e-2 6.287224766315e-2 5.798831544851e-2 5.952514346621e-2 5.778261467013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022016505749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047178167578e-1 5.033862304206e-1 4.720212706344e-1 7.626914551175e-1 4.585888401998e-1 4.700809177480e-1 1.829739300574e-1 5.055852124589e-1 4.588830830043e-2 2.680639338871e-2 5.608372177908e-3 3.503466376389e-2 4.863309472331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016905648284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995331909719e-1 5.050888516324e-1 4.682330745818e-1 7.526341646802e-1 4.486840475669e-1 4.911841937429e-1 1.944961430073e-1 4.950495814546e-1 4.783510317839e-2 3.039725627703e-2 6.655217694021e-3 3.140043925987e-2 4.571438423633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011588384518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924562212418e-1 5.091208771544e-1 4.615286544027e-1 7.518550404430e-1 4.487817593096e-1 4.926175579263e-1 1.971946036240e-1 4.945910522535e-1 4.787561099847e-2 3.032371468586e-2 7.823982272318e-3 3.134927116994e-2 4.607003903655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992788193292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.994965395951e-1 5.790763262929e-1 4.071280654450e-1 5.805059455502e-1 4.005200546304e-1 4.720307939618e-1 3.026420874473e-1 5.639378421349e-1 5.290749303382e-2 4.816819917767e-2 6.825071638841e-2 6.682043608541e-2 5.130369354862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995894499690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058145103368e-1 5.762835642976e-1 3.967770425647e-1 6.044890145103e-1 4.087757519767e-1 4.723047615205e-1 2.945089191266e-1 5.523422014301e-1 5.622609200618e-2 5.474279497315e-2 5.973562077845e-2 6.278771453195e-2 5.110651163731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008741025201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934748679424e-1 5.088896754944e-1 4.590067351854e-1 7.523538141231e-1 4.464940147945e-1 4.967430026252e-1 1.946089041628e-1 4.932433358909e-1 4.838414040483e-2 3.232298389342e-2 6.356618329447e-3 3.108522999529e-2 4.577770235901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013869659709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885450387397e-1 5.134139043545e-1 4.680564121483e-1 7.548272574178e-1 4.443302366264e-1 4.781348771705e-1 1.843679366100e-1 5.200751660132e-1 4.593529482987e-2 2.598561091954e-2 5.425745504274e-3 3.575575341582e-2 4.901642595942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998480259508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768105514089e-1 5.198136326009e-1 4.330105153751e-1 7.553527596214e-1 4.493120368844e-1 5.104625798958e-1 1.802229771257e-1 5.059630064419e-1 4.712817251793e-2 3.389923231573e-2 2.996937893601e-3 3.501467985331e-2 4.849317757336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995362290363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765487355023e-1 5.201241899726e-1 4.484527286748e-1 7.529561941150e-1 4.440059857543e-1 4.981910297773e-1 1.805331280126e-1 5.075890986455e-1 4.655827673893e-2 3.362619217623e-2 3.545090662222e-3 3.477888772343e-2 4.845275260787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017242171250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971487136790e-1 5.068620889511e-1 4.655958502790e-1 7.628865078259e-1 4.469584690859e-1 4.795748761427e-1 1.820217479127e-1 5.146830052501e-1 4.600717227252e-2 2.670172220710e-2 5.193628272626e-3 3.489461297424e-2 4.871377639671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994510724563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771890957667e-1 5.198653818310e-1 4.464433905561e-1 7.528949535989e-1 4.439033738881e-1 5.072435001054e-1 1.777140464526e-1 5.043516004888e-1 4.826038284453e-2 3.409870742190e-2 2.446221242566e-3 3.328623783719e-2 4.681383252938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993456242592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761049967841e-1 5.196278200525e-1 4.458574326848e-1 7.512392736971e-1 4.386123858971e-1 5.037159503183e-1 1.804000712693e-1 5.128400093369e-1 4.753878562148e-2 3.333199935164e-2 2.800554833977e-3 3.387671748792e-2 4.751024525708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997655745531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786779330672e-1 5.176704804436e-1 4.483546330232e-1 7.611767338379e-1 4.446619839621e-1 5.017725605546e-1 1.754072155357e-1 5.054352841672e-1 4.695684090627e-2 3.314733180002e-2 2.357981224236e-3 3.466930554673e-2 4.736746146231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997359924924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811139307656e-1 5.171891220298e-1 4.449356651513e-1 7.618906897674e-1 4.433288753326e-1 5.063595215638e-1 1.710722512391e-1 5.079460887059e-1 4.684848063398e-2 3.274370392456e-2 1.681931031326e-3 3.434415115505e-2 4.790551362387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020462187176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996401728939e-1 5.054034534225e-1 4.671873500752e-1 7.608930831516e-1 4.600798557424e-1 5.009034702257e-1 1.819905414178e-1 4.804082475568e-1 4.957252573426e-2 3.487797588776e-2 5.713044672429e-3 2.841226391651e-2 4.538020247957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993568774112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777531052500e-1 5.180469055373e-1 4.359641863031e-1 7.522202314124e-1 4.564916184587e-1 5.118742671706e-1 1.814759182973e-1 4.953192657459e-1 4.702128935422e-2 3.587557151689e-2 3.343539331995e-3 3.100384109728e-2 4.717903463665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017723410142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004112577283e-1 5.051281383668e-1 4.542620145763e-1 7.497841273822e-1 4.843859086147e-1 5.060458127647e-1 1.920118709897e-1 4.646936353290e-1 4.747276784207e-2 3.308978632215e-2 7.501077384405e-3 2.726532835528e-2 4.567168448657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997120908682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018479356628e-1 5.797256255199e-1 3.884109388007e-1 6.103054320502e-1 3.962085087111e-1 5.091499643035e-1 2.916665841543e-1 5.384231704281e-1 6.077522443881e-2 6.530486474997e-2 5.181509857363e-2 5.325408170294e-2 5.023347958625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014752003866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951567351317e-1 5.097635909652e-1 4.629632288194e-1 7.494679481525e-1 4.654145823415e-1 5.011363425331e-1 1.879921473969e-1 4.808747434290e-1 4.786910985814e-2 3.379525261037e-2 6.807333172760e-3 2.713386115161e-2 4.637712830336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984237222358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934584078465e-1 5.840224176122e-1 4.083522195893e-1 5.761143480612e-1 3.982113289262e-1 5.042974907229e-1 2.922537577067e-1 5.478279228526e-1 5.429775520826e-2 5.326765015735e-2 6.298267475940e-2 6.221913519673e-2 4.693211371860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995881986912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054818989905e-1 5.780653195257e-1 4.137064080476e-1 5.918123970630e-1 3.963423868278e-1 5.028432466903e-1 2.915620404300e-1 5.377728886881e-1 5.592616270109e-2 5.726650568389e-2 6.034225913721e-2 5.705143553214e-2 4.770903759425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017890203814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013095892846e-1 5.038734257708e-1 4.612911068804e-1 7.497639703752e-1 4.868984229170e-1 4.984529377766e-1 1.944018986847e-1 4.616543742856e-1 4.698225516826e-2 3.186701783205e-2 8.650162336186e-3 2.749385812158e-2 4.525118438087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994118485059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834245579660e-1 5.162964950416e-1 4.512321899662e-1 7.576117911943e-1 4.448588326762e-1 5.001615761783e-1 1.743094808533e-1 5.057299474865e-1 4.712767041707e-2 3.121631346991e-2 2.808733107640e-3 3.227306283785e-2 4.706783386393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993344256036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796279776136e-1 5.177350484346e-1 4.379640264212e-1 7.525382875055e-1 4.516816264859e-1 5.065090932446e-1 1.809352245279e-1 5.028298033622e-1 4.604987749736e-2 3.292891263167e-2 3.317543173125e-3 3.275174491476e-2 4.847509022379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994800080138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809399319159e-1 5.179560199837e-1 4.419854736197e-1 7.522098696006e-1 4.547339670681e-1 5.032907755529e-1 1.781832084475e-1 5.016978285371e-1 4.576618368971e-2 3.322624181199e-2 3.327793632080e-3 3.271378449661e-2 4.876900178216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994575636905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796588752015e-1 5.178606150768e-1 4.494951673412e-1 7.555490174800e-1 4.443567899827e-1 5.055645236649e-1 1.766997928053e-1 5.011827693425e-1 4.813366651863e-2 3.365875395757e-2 2.691671791453e-3 3.322181939551e-2 4.650217434691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994344264802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837009261719e-1 5.159739544416e-1 4.502686003711e-1 7.606206913838e-1 4.457113356319e-1 4.976301363537e-1 1.726948034001e-1 5.065275099144e-1 4.657517354737e-2 3.202723453653e-2 2.385376289332e-3 3.260124128748e-2 4.762728147307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995433860552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819070222200e-1 5.168876964242e-1 4.452182606574e-1 7.603182270789e-1 4.492571323849e-1 5.064489806338e-1 1.721123767617e-1 5.023661429204e-1 4.753329264437e-2 3.232483024962e-2 1.840101797623e-3 3.208886483656e-2 4.713093194201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994874057041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804338231718e-1 5.170257424169e-1 4.490583328565e-1 7.575226850136e-1 4.468089655323e-1 5.026015051650e-1 1.767578905939e-1 5.013329474995e-1 4.773689391201e-2 3.294899601107e-2 2.424977866909e-3 3.361319540874e-2 4.660810159296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018566495069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986860144323e-1 5.074245487633e-1 4.788048111848e-1 7.576123166720e-1 4.504936153766e-1 4.663922736241e-1 1.834179147799e-1 5.137941295640e-1 4.538954277340e-2 2.538540926113e-2 5.545057404253e-3 3.660533336780e-2 4.901552786570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997217099023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784380086300e-1 5.184234543170e-1 4.452079005693e-1 7.545324896436e-1 4.479999633807e-1 5.063271078291e-1 1.788256460206e-1 5.028375991605e-1 4.817225479127e-2 3.352506624284e-2 2.707596939967e-3 3.370060455064e-2 4.651940694789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995417245170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816369223999e-1 5.167040383503e-1 4.497743031885e-1 7.589990653777e-1 4.432579505609e-1 5.024986645047e-1 1.751679847625e-1 5.035605911753e-1 4.802970462194e-2 3.374699341655e-2 2.415903023543e-3 3.306924732372e-2 4.655587646489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019639659293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986726571608e-1 5.071276892382e-1 4.508971607690e-1 7.598262935330e-1 4.813302121841e-1 5.019853876168e-1 1.833918318884e-1 4.748845580327e-1 4.738845949948e-2 3.359687893633e-2 5.780417260639e-3 2.780544028380e-2 4.695267289022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993071111624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983332574237e-1 5.834883729956e-1 3.915276375419e-1 5.880883044236e-1 4.079350780093e-1 5.380152269184e-1 2.907748446673e-1 5.119246225383e-1 4.932759906147e-2 6.256406533234e-2 5.981865204897e-2 5.635581329893e-2 5.491763736393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996627951004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762260268237e-1 5.192755584531e-1 4.500120832405e-1 7.570272953664e-1 4.432589106240e-1 4.987710836753e-1 1.804924306721e-1 5.054913616321e-1 4.752058034617e-2 3.375026001571e-2 2.591441201070e-3 3.514505199114e-2 4.706586696277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008082647218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886096445479e-1 5.139942683226e-1 4.695077420133e-1 7.565598702950e-1 4.420707669303e-1 4.718845167763e-1 1.818348450077e-1 5.220349025647e-1 4.590872641594e-2 2.550039588888e-2 5.542827256274e-3 3.540536142021e-2 4.922877977886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974908244746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936466366325e-1 5.878912881075e-1 3.944540924816e-1 5.808149690476e-1 3.850905094535e-1 5.467947498207e-1 2.813062445143e-1 5.265598072779e-1 5.048932054526e-2 5.662946119009e-2 6.212549201123e-2 5.750806656550e-2 5.159760709824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036627796434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159121842705e-1 4.976582511263e-1 4.750682007036e-1 7.712603216875e-1 4.716509388200e-1 4.698438979796e-1 1.806159831080e-1 4.946525781687e-1 4.626792790194e-2 2.681528113139e-2 9.056948421966e-3 2.942024299775e-2 4.840504011678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020857414969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956566328847e-1 5.087484130243e-1 4.477628524001e-1 7.688056228828e-1 4.682728128689e-1 5.005489748489e-1 1.753178507523e-1 4.901920000897e-1 4.727336657990e-2 3.617711216657e-2 4.946005437175e-3 2.923413928332e-2 4.792163175047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006302628849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829243307867e-1 5.139882416362e-1 4.444847069124e-1 7.744690892981e-1 4.542362902486e-1 4.994715911053e-1 1.717534826851e-1 4.991065049646e-1 4.664803216445e-2 3.432645098114e-2 1.653074428937e-3 3.558095705823e-2 4.765987657974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999828127576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794728297624e-1 5.166523648569e-1 4.477605259484e-1 7.530235599524e-1 4.545704226702e-1 4.981594514567e-1 1.826934622497e-1 4.995525878005e-1 4.665044290201e-2 3.510624471305e-2 2.955389334325e-3 3.574372970990e-2 4.748711621995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992753321560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776118981939e-1 5.196848423172e-1 4.462278120670e-1 7.513535514007e-1 4.438488293080e-1 5.083931763281e-1 1.792495637951e-1 5.006208843252e-1 4.916276547110e-2 3.377398152110e-2 2.495731601683e-3 3.418435310942e-2 4.614593212142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985622896117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907051074926e-1 5.860796339657e-1 3.848317884483e-1 5.914903887482e-1 3.935735189158e-1 5.464111276934e-1 2.896618775485e-1 5.200894175153e-1 5.032012245029e-2 6.208548989891e-2 5.938795067478e-2 5.588734097771e-2 5.509913178727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981044647180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954784376728e-1 5.852232700044e-1 3.950607628181e-1 5.805159881862e-1 3.924244157957e-1 5.435555695286e-1 2.891696153017e-1 5.199397372052e-1 5.046374296686e-2 5.796344404418e-2 6.386588485259e-2 5.588233450592e-2 5.150144429753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014267821923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932988044863e-1 5.108308168819e-1 4.767917152935e-1 7.593488613462e-1 4.468185875152e-1 4.654300077672e-1 1.830797476669e-1 5.178007902039e-1 4.587237748424e-2 2.509834207088e-2 5.935300293421e-3 3.527315356888e-2 4.868931734399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996623551736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803150735896e-1 5.173042080229e-1 4.481738858551e-1 7.555225359943e-1 4.476637262820e-1 5.028546856601e-1 1.780537620706e-1 5.029092250285e-1 4.778780421908e-2 3.308633906882e-2 2.525861439503e-3 3.377310296694e-2 4.665334153866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997263340261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790570428969e-1 5.186145432447e-1 4.414749360317e-1 7.566053517535e-1 4.440688115006e-1 5.079184712752e-1 1.763401560981e-1 5.092782901341e-1 4.715069883815e-2 3.293530473274e-2 2.057017424583e-3 3.338613424860e-2 4.837658208208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011419600224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918364434132e-1 5.108154059980e-1 4.432794381718e-1 7.531275896737e-1 4.741810687287e-1 5.108295252268e-1 1.849301924320e-1 4.813300441528e-1 4.771512306272e-2 3.319841824434e-2 5.653622640238e-3 2.771663050312e-2 4.680609797637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995071951738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798499033626e-1 5.179293987018e-1 4.503606522769e-1 7.545065798785e-1 4.408748582021e-1 5.062048112754e-1 1.769981965721e-1 5.040229539882e-1 4.835755170731e-2 3.343210651064e-2 2.702123897715e-3 3.334928988688e-2 4.648352547836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994244001892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836959442499e-1 5.166970716876e-1 4.425671905874e-1 7.502885025567e-1 4.568586243003e-1 5.009596282958e-1 1.801077573736e-1 4.999076776476e-1 4.542688441034e-2 3.288142628675e-2 3.904149982363e-3 3.241889983773e-2 4.853024467546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976705763018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940795847248e-1 5.862280112786e-1 4.318268378645e-1 5.479063070151e-1 3.883131820178e-1 4.958182418818e-1 2.973905109936e-1 5.579484411204e-1 5.000193401740e-2 4.349794188727e-2 7.258914982874e-2 6.457234057272e-2 4.653327981489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018065737027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928391628867e-1 5.119360036596e-1 4.663959892115e-1 7.553723341262e-1 4.694170495888e-1 4.960487411534e-1 1.846046835509e-1 4.798601219784e-1 4.743527751948e-2 3.222968882596e-2 7.284157282376e-3 2.781929320057e-2 4.682323404309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998482109533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774823267489e-1 5.194252515551e-1 4.459867404196e-1 7.589486513593e-1 4.446479189373e-1 5.051925109501e-1 1.756123033518e-1 5.069604720606e-1 4.769907930323e-2 3.426638994684e-2 2.067081340976e-3 3.263259438953e-2 4.756078916998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001985814726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815110732712e-1 5.154563072712e-1 4.528761761716e-1 7.612013167847e-1 4.430905657626e-1 5.003754061722e-1 1.799835566888e-1 5.030006942554e-1 4.775625764932e-2 3.425676958746e-2 3.134551269594e-3 3.310118116355e-2 4.624195867819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995371150769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791282709011e-1 5.175487185396e-1 4.422435290858e-1 7.534217296743e-1 4.535884595174e-1 5.062180086042e-1 1.805471246786e-1 4.972165396216e-1 4.736448653811e-2 3.525763017490e-2 3.303441516691e-3 3.264949913215e-2 4.688371278437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019917809911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967387764963e-1 5.067889539894e-1 4.638691873681e-1 7.701569779979e-1 4.508487113216e-1 5.024929065631e-1 1.776563768435e-1 4.881112810035e-1 4.957138288177e-2 3.336351549122e-2 5.546633740067e-3 2.898451079748e-2 4.578859541743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002141673133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833950124222e-1 5.158559602231e-1 4.535567565422e-1 7.634358266158e-1 4.410623906220e-1 5.060330104446e-1 1.714048426870e-1 5.015354081264e-1 4.947713075036e-2 3.666370579242e-2 1.688137803814e-3 3.261439814357e-2 4.541909295884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997378379749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770354929865e-1 5.190062592205e-1 4.490427762627e-1 7.570447349413e-1 4.482495294500e-1 4.989529626807e-1 1.769078600408e-1 5.059430574120e-1 4.666496718810e-2 3.506468982972e-2 2.793670488722e-3 3.293264616946e-2 4.773973307817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015946304266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920815039045e-1 5.109005045463e-1 4.469053556987e-1 7.579329524628e-1 4.794694343926e-1 5.077703892396e-1 1.826590558133e-1 4.767013484804e-1 4.776488793401e-2 3.386401895970e-2 5.850117870136e-3 2.701521623783e-2 4.703151872657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998998340086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815128843467e-1 5.170380139418e-1 4.449686345001e-1 7.630028598538e-1 4.495832821134e-1 5.021001003486e-1 1.736154953014e-1 5.036010208795e-1 4.669271649668e-2 3.347193333618e-2 1.887030957193e-3 3.341345068164e-2 4.811091732894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998079102712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833209707905e-1 5.152663973285e-1 4.436652879045e-1 7.641599118709e-1 4.520470589342e-1 5.026015619026e-1 1.725416991134e-1 5.022236634029e-1 4.668211008153e-2 3.300779341595e-2 2.221927096638e-3 3.295675310441e-2 4.738396776552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998030489914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806483545629e-1 5.169407587365e-1 4.470809144639e-1 7.549833969561e-1 4.428305732512e-1 5.034607325093e-1 1.798861984106e-1 5.083895644381e-1 4.748487361136e-2 3.175785467123e-2 2.894883576493e-3 3.450304500038e-2 4.716933972568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987527095608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940705316519e-1 5.852288915602e-1 3.976555396161e-1 5.946518759167e-1 3.829355422368e-1 5.402279003853e-1 2.876497155223e-1 5.228149794470e-1 5.147890023198e-2 5.872900543192e-2 5.769641490245e-2 6.035405058155e-2 5.403374812390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975300026067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948330490807e-1 5.861444995632e-1 3.785812178529e-1 5.799792699340e-1 4.021461145835e-1 5.515566334032e-1 2.837785009877e-1 5.214006622912e-1 4.834875839109e-2 6.109906321334e-2 6.402889096851e-2 5.068831932567e-2 5.271504647170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014993485018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918523439932e-1 5.102764545016e-1 4.618456876829e-1 7.683504633074e-1 4.490194902652e-1 4.802615212542e-1 1.760948783813e-1 5.164707464688e-1 4.643814704039e-2 2.645230397199e-2 4.143613414849e-3 3.434522330184e-2 4.944261143381e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996076497280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762901981760e-1 5.191130492768e-1 4.517307353185e-1 7.518763805935e-1 4.426501825339e-1 4.989483485633e-1 1.808088903766e-1 5.080307184679e-1 4.737889420365e-2 3.483971920079e-2 2.868785816951e-3 3.459398435890e-2 4.694661039345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021902900263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996908800343e-1 5.063679578685e-1 4.616813334325e-1 7.657826049499e-1 4.568414315433e-1 4.800141826961e-1 1.765945684964e-1 5.112700009066e-1 4.623966164297e-2 2.675043040673e-2 3.793777352416e-3 3.692838997576e-2 4.994768095721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016160520325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967039151329e-1 5.084490844393e-1 4.425398296650e-1 7.666159603541e-1 4.685707613928e-1 5.109238645480e-1 1.753705371941e-1 4.847629843108e-1 4.885404618790e-2 3.349966078152e-2 3.487375903624e-3 2.938525836311e-2 4.699724205165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997953239302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788090777838e-1 5.177184523756e-1 4.497575501749e-1 7.613806253252e-1 4.398897488839e-1 5.051612344224e-1 1.763694188621e-1 5.048131329959e-1 4.848803003723e-2 3.433165353391e-2 2.170764171451e-3 3.290105230664e-2 4.616249842932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997892031436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787522162716e-1 5.179525913406e-1 4.404728110649e-1 7.627639293893e-1 4.478702781297e-1 5.055020038303e-1 1.724232599528e-1 5.081981971378e-1 4.682499950739e-2 3.462819253109e-2 1.696052642521e-3 3.269308021882e-2 4.811441941911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985626647798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863445692893e-1 5.866258033435e-1 4.016079774546e-1 5.876986900369e-1 3.839464775184e-1 5.353907333852e-1 2.980109805084e-1 5.208527586102e-1 5.173173464232e-2 5.970466860671e-2 5.939229510545e-2 6.016385609828e-2 5.415610319889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014078029922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964980544358e-1 5.078314244228e-1 4.508425201632e-1 7.546359857674e-1 4.666321666925e-1 5.031557924836e-1 1.841798324471e-1 4.875677087284e-1 4.751109156245e-2 3.303807059702e-2 5.178263907264e-3 2.945936459456e-2 4.754775412005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992565366782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770666007300e-1 5.196452262610e-1 4.419433740395e-1 7.538239895606e-1 4.442730798931e-1 5.086147608906e-1 1.782618410260e-1 5.056225142448e-1 4.805191322683e-2 3.328390474043e-2 2.550546452932e-3 3.266369917161e-2 4.676391654444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993075553874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765659472592e-1 5.187564236688e-1 4.509203669240e-1 7.530831699217e-1 4.360884610158e-1 5.013413481558e-1 1.808597080980e-1 5.121696005600e-1 4.782808372474e-2 3.234330531586e-2 2.799595972091e-3 3.350531601875e-2 4.681422723920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017260501807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973882390060e-1 5.075684814362e-1 4.464711619357e-1 7.524378800088e-1 4.810029369893e-1 5.070027588773e-1 1.889489080879e-1 4.750988231818e-1 4.717749779691e-2 3.371905592129e-2 7.059031604974e-3 2.651937138641e-2 4.686635557419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977421155011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891533532039e-1 5.866893916017e-1 3.831860562888e-1 5.691075934700e-1 4.097558309114e-1 5.479475544984e-1 2.975883242100e-1 5.144739708936e-1 4.840694560693e-2 6.149632869708e-2 6.644282616885e-2 5.144947467187e-2 5.172350478824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015100257250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932267618227e-1 5.102101384529e-1 4.640408538054e-1 7.604591513913e-1 4.456047722035e-1 4.812077828057e-1 1.789770180603e-1 5.192346789455e-1 4.655931652995e-2 2.633647864921e-2 4.764677354779e-3 3.559698559093e-2 4.888164163784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997250001357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794854901564e-1 5.183517152684e-1 4.429726925952e-1 7.561657355006e-1 4.419916170784e-1 5.069890829864e-1 1.792452065639e-1 5.055905042078e-1 4.819362187054e-2 3.326693675590e-2 2.837365239094e-3 3.501153693848e-2 4.714849619561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994227619532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794517710344e-1 5.182003679062e-1 4.454325638863e-1 7.603638933527e-1 4.488569070047e-1 5.057862429367e-1 1.724066481478e-1 5.025430356175e-1 4.742537420542e-2 3.228120392894e-2 1.989611371826e-3 3.241053767107e-2 4.707946246852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999811440778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823016771736e-1 5.163485469588e-1 4.512793025641e-1 7.564379945847e-1 4.482391720229e-1 4.981171589640e-1 1.798665579746e-1 5.037974643649e-1 4.659632453803e-2 3.233823961639e-2 3.326434457417e-3 3.346992434829e-2 4.769264320988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999349670108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828290845342e-1 5.155502876275e-1 4.548496318605e-1 7.543976411270e-1 4.438778006967e-1 4.945666966322e-1 1.808863621701e-1 5.070017833211e-1 4.717238021903e-2 3.212926598848e-2 3.943104035071e-3 3.511143122279e-2 4.703420067314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017888288714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987555935909e-1 5.061546379989e-1 4.884320376813e-1 7.449568165237e-1 4.497690197856e-1 4.558948391888e-1 1.956216104270e-1 5.168670444128e-1 4.486179005902e-2 2.444380006426e-2 8.153426367022e-3 3.617198008808e-2 4.780569252659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992333095805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802511523339e-1 5.179338231000e-1 4.409423685238e-1 7.507786508290e-1 4.486545439291e-1 5.031779561303e-1 1.790113399232e-1 5.067249928454e-1 4.593355304032e-2 3.263440585755e-2 2.814250391022e-3 3.439932542105e-2 4.907673348020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995285183321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815401185474e-1 5.171722537559e-1 4.497799040558e-1 7.609196571562e-1 4.440804072843e-1 5.025580288007e-1 1.720353604701e-1 5.055722270303e-1 4.762983406340e-2 3.189981219014e-2 2.213951186308e-3 3.295309117193e-2 4.693053760858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997820147862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831334864325e-1 5.152098758550e-1 4.547328399190e-1 7.560928904983e-1 4.483620009396e-1 4.966154733502e-1 1.798458258191e-1 5.005453253688e-1 4.743465947872e-2 3.145150871578e-2 3.886582863796e-3 3.431974942308e-2 4.618992919848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997102252043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835093634255e-1 5.157081652584e-1 4.485299076029e-1 7.561186474775e-1 4.473472408604e-1 4.996061759498e-1 1.788518902960e-1 5.054611476084e-1 4.681835277958e-2 3.095802972566e-2 3.793548247279e-3 3.322236324507e-2 4.717741956663e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998313905046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215241916672e0 4.003956828822e-1 1.176789243477e0 1.140110071611e0 1.872299914898e0 1.402041409796e-1 7.548785888584e-2 -6.991681841271e-2 5.268307465656e-3 1.666674167506e-2 1.256168210842e-2 9.568204470311e-3 3.636958333379e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993696318511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216812518735e0 3.991636188920e-1 1.694980978118e0 1.130654519119e0 1.354946172673e0 -1.463743657715e-2 7.447578246267e-2 8.978883441523e-2 4.057867661045e-3 1.119565940401e-2 1.263787757254e-2 1.474131135250e-2 4.878614682965e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980780835205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196970511773e0 4.109036863233e-1 1.696301529135e0 1.127576852149e0 1.339119703691e0 -1.144884536861e-2 7.642696347095e-2 9.712607542151e-2 3.897842039530e-3 1.142802149816e-2 1.285199070148e-2 1.505156748320e-2 4.574936887022e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991559773057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205476556760e0 4.057276941444e-1 1.162547107489e0 1.141918429986e0 1.873172714253e0 1.456618034849e-1 7.710837031428e-2 -6.800894983768e-2 5.074091007990e-3 1.727229290912e-2 1.243752553599e-2 9.785276505912e-3 3.386860503453e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995374526571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226239393467e0 3.945449701243e-1 1.695823320841e0 1.136826110627e0 1.346184584266e0 -1.490640394139e-2 7.522001695246e-2 8.837698574083e-2 4.000737095310e-3 1.108753214802e-2 1.252365907984e-2 1.469654829373e-2 4.757071877405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987534278372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206111937380e0 4.050614886129e-1 1.690534391668e0 1.129597639623e0 1.347003633446e0 -1.076096518335e-2 7.627561642533e-2 9.567280397682e-2 4.205670903527e-3 1.125837126959e-2 1.290240788862e-2 1.482259442715e-2 4.848687934358e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997432847724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231181001864e0 3.923163991928e-1 1.172083465395e0 1.144087236741e0 1.867282350634e0 1.383521588624e-1 7.321037535307e-2 -6.784551807508e-2 5.071514699582e-3 1.612988194824e-2 1.268998359322e-2 9.024785669858e-3 3.849211845913e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991222096517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214635308901e0 4.026725885238e-1 1.661906047905e0 1.125360144680e0 1.387917332596e0 -5.200721831431e-3 7.659562925611e-2 7.941958950698e-2 3.776313678049e-3 1.143933790707e-2 1.251844914665e-2 1.540761098358e-2 4.774465264086e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950473046760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158452904132e0 4.319522294456e-1 1.120402318274e0 1.113460925994e0 1.840616002598e0 1.908633562390e-1 8.782623343956e-2 -4.481212892329e-2 5.349561034114e-3 1.742232952268e-2 1.516673945695e-2 9.550891105547e-3 4.221684442068e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984691331418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204854030899e0 4.074594984603e-1 1.668351490650e0 1.128873674617e0 1.363641245396e0 -4.785697799816e-3 7.897840854623e-2 8.886960384120e-2 4.050011654044e-3 1.138728051864e-2 1.249671210025e-2 1.550720773034e-2 5.007864805223e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982646608634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207269864403e0 4.062249705841e-1 1.678294892529e0 1.120474982642e0 1.369851712111e0 -7.907661070646e-3 7.631198857307e-2 8.476252889740e-2 3.834225931627e-3 1.137938025164e-2 1.253844817592e-2 1.507114997903e-2 4.540125626404e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981703796455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200837906080e0 4.087738995600e-1 1.707421299548e0 1.115462094776e0 1.332999777194e0 -1.244978889808e-2 7.826178242081e-2 1.018996436515e-1 4.152179963605e-3 1.123304905686e-2 1.313923322771e-2 1.505594450043e-2 4.916775374133e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968813968148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.185255986965e0 4.184567934483e-1 1.673538353608e0 1.118195980973e0 1.344019314865e0 -2.776798361935e-3 8.016036632159e-2 1.032717441051e-1 4.075088032870e-3 1.163011874556e-2 1.309881287176e-2 1.520523959259e-2 4.682966981758e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965442220722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175785614486e0 4.229452271820e-1 1.677510436631e0 1.113407710340e0 1.336960266282e0 -4.272871523409e-4 8.084919550377e-2 1.092252275379e-1 4.046835261639e-3 1.152904914080e-2 1.368727426849e-2 1.517926145072e-2 4.743409790366e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002901540952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235166417486e0 3.898718892515e-1 1.692243990075e0 1.149726404390e0 1.357196486481e0 -1.709427177181e-2 7.047860062558e-2 7.904049663455e-2 3.908886658994e-3 1.098492667968e-2 1.216053852623e-2 1.440876177527e-2 4.808414140125e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978860869367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200424533564e0 4.088021395762e-1 1.154211079396e0 1.127162571287e0 1.853065414045e0 1.603869135163e-1 8.037080813249e-2 -5.471820669519e-2 5.316385169704e-3 1.687112215045e-2 1.362009946631e-2 9.212765984553e-3 4.135243773901e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985049372062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210109016029e0 4.035793755126e-1 1.171222311583e0 1.130327692307e0 1.854020125784e0 1.525157706236e-1 7.598302749117e-2 -6.089336857600e-2 5.280267294028e-3 1.644567052957e-2 1.324726477377e-2 9.222265374313e-3 3.989953335208e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965152427801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175181999743e0 4.228271994737e-1 1.669620895735e0 1.127232344424e0 1.328287182933e0 2.373474991567e-3 8.022892954607e-2 1.099705111867e-1 4.246720050634e-3 1.157902097850e-2 1.364476977868e-2 1.512177946781e-2 4.837599492014e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.185601885424e-2" y3="-9.635052450673e-3" z3="2.199295381325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189685920705e0" y3="6.973667750466e-1" z3="-1.150925079853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154237759140e0" y3="2.143619580159e0" z3="-3.695405896974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.288089601284e-2" y3="2.893382788245e0" z3="3.179637093579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517527719369e0" y3="-1.169441170037e-3" z3="5.333737649752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270813235265e0" y3="6.823302914820e-1" z3="-2.431843866539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277360718796e0" y3="2.197090663482e0" z3="-1.813708331971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517687399391e0" y3="2.872965950643e0" z3="1.261247665498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952599952850e0" y3="2.015777605919e-2" z3="2.147435181604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711410294029e0" y3="7.237029035963e-1" z3="-3.513923714787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688785325281e0" y3="2.147317045551e0" z3="-4.192030207760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910923949272e0" y3="2.895018380461e0" z3="-2.385587787167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378616372208e0" y3="-1.279825278955e-2" z3="-4.426998266590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183522792687e0" y3="6.919033373257e-1" z3="-1.288373631272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217029320573e0" y3="2.144190273440e0" z3="-3.589864917938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404171935108e0" y3="2.875470662480e0" z3="4.577987931162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881247409414e0" y3="-1.600159238857e-2" z3="1.256457701360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651512169290e0" y3="6.867439609974e-1" z3="-2.127550996618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662521569516e0" y3="2.188241686669e0" z3="-7.011623103462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865752329611e0" y3="2.854615410258e0" z3="3.873408900135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230276923413e1" y3="-8.912817057336e-3" z3="2.335102298791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106611588385e1" y3="7.024716374392e-1" z3="2.392278080221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106624311407e1" y3="2.141038553103e0" z3="3.674857338486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227603757389e1" y3="2.863794429021e0" z3="3.871288841371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471765247387e1" y3="1.657549551954e-2" z3="-4.701514869539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351578026849e1" y3="6.946598814702e-1" z3="1.070594317179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346882171371e1" y3="2.150133992960e0" z3="-6.614431017016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474001861649e1" y3="2.904488476449e0" z3="-1.559565629310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724059960848e1" y3="-2.670637513912e-2" z3="-3.708515717032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593328310666e1" y3="7.396692595602e-1" z3="-4.174613818947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599070702000e1" y3="2.170718314310e0" z3="-1.676238599843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719034962553e1" y3="2.839440246564e0" z3="-9.948521322230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969355163004e1" y3="2.769719778327e-2" z3="-1.845789717090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846584870769e1" y3="7.412032226457e-1" z3="-1.756388555169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842266105278e1" y3="2.118533668346e0" z3="-1.812596684497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965791091578e1" y3="2.881460054794e0" z3="-3.100000243326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.394940041472e-2" y3="4.242920833779e0" z3="3.224790627373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236260033128e0" y3="4.954404755957e0" z3="3.543276313116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230367644886e0" y3="6.380948130275e0" z3="5.274859790999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.369421859164e-4" y3="7.091042170129e0" z3="5.748526964412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496756992176e0" y3="4.273800574527e0" z3="3.568797435258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255377803958e0" y3="4.975773395735e0" z3="4.622351468057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245151071278e0" y3="6.374093814439e0" z3="5.494634175533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478496649885e0" y3="7.110747060951e0" z3="4.225666105781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936729186151e0" y3="4.286667652044e0" z3="1.794478451252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722033690335e0" y3="4.977915719964e0" z3="3.724014032296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731692067726e0" y3="6.401006413806e0" z3="3.466961796262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928268207750e0" y3="7.069910237155e0" z3="9.652627502664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389230553551e0" y3="4.239852964796e0" z3="2.643847180281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152249472893e0" y3="4.960881713298e0" z3="2.444361957649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165575621965e0" y3="6.382542356039e0" z3="1.863113656896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390525824706e0" y3="7.051298409752e0" z3="9.843188387217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845116017431e0" y3="4.256503456109e0" z3="5.537087750944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613642857662e0" y3="4.956198741022e0" z3="4.501419291890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609494193275e0" y3="6.362637753433e0" z3="3.298573037541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849244490248e0" y3="7.053143303829e0" z3="2.921842207196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229652599421e1" y3="4.258299258525e0" z3="5.272525485016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107301691210e1" y3="4.971646430865e0" z3="6.274362241097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105751850091e1" y3="6.392947046276e0" z3="5.054349791505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230542401484e1" y3="7.118988074153e0" z3="4.218048707191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475256251392e1" y3="4.308311505258e0" z3="2.315420853163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354411021572e1" y3="4.986237506059e0" z3="4.544719596360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354307591435e1" y3="6.398927280527e0" z3="4.989356971900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477247685769e1" y3="7.100848290349e0" z3="3.847648182295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721828716747e1" y3="4.271578253982e0" z3="4.329645947480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598415161462e1" y3="4.990676961504e0" z3="1.817291771274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597687073641e1" y3="6.389856417266e0" z3="2.549706036529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718877424005e1" y3="7.131316014660e0" z3="-3.921533678394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967716693725e1" y3="4.272287863752e0" z3="1.281374899380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843554769170e1" y3="4.938223378822e0" z3="1.399212773521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848578886613e1" y3="6.385230051121e0" z3="-3.737744274481e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968913380368e1" y3="7.106333232395e0" z3="3.762924653916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.601783303434e-2" y3="8.490216671321e0" z3="4.164401063413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224208320549e0" y3="9.222052123799e0" z3="3.840879223774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225803927273e0" y3="1.065650635713e1" z3="2.603971117758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.004382785240e-2" y3="1.137758662454e1" z3="5.065858675840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455786296255e0" y3="8.476212976693e0" z3="2.249451939826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201540140484e0" y3="9.165506045670e0" z3="2.526257940148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218077528163e0" y3="1.063674327566e1" z3="-2.129237169007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489176254621e0" y3="1.135879655009e1" z3="-3.092356652684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896968041906e0" y3="8.455639510732e0" z3="-3.608255373465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630037393289e0" y3="9.201832469414e0" z3="-2.456140111814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685197109498e0" y3="1.065505706345e1" z3="-4.592899344289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913560038066e0" y3="1.133902159327e1" z3="8.690859159937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415906094973e0" y3="8.470847554012e0" z3="-2.436896634094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155423355191e0" y3="9.230571635128e0" z3="-4.185425910241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151133930236e0" y3="1.064822245294e1" z3="-3.676542065994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360232013005e0" y3="1.131675135435e1" z3="1.409462807288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837418748120e0" y3="8.450180465511e0" z3="-1.422297200059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619810399709e0" y3="9.221402966711e0" z3="3.456650633081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611323501656e0" y3="1.059337207539e1" z3="1.029418412877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857232158185e0" y3="1.131105007771e1" z3="1.333587006095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232361031304e1" y3="8.454355647984e0" z3="6.518513219847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111186155027e1" y3="9.188785189692e0" z3="-2.869968972254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108299741924e1" y3="1.064182757831e1" z3="-4.530784495052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228673764114e1" y3="1.134575576723e1" z3="2.476505841150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479606176295e1" y3="8.500630629855e0" z3="1.363134533272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356077995216e1" y3="9.126602071104e0" z3="-2.306860783308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354269772815e1" y3="1.068723086880e1" z3="-2.995688144892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477961445309e1" y3="1.138191345669e1" z3="-2.167503907944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721566327144e1" y3="8.561735755902e0" z3="2.149876270324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598821016551e1" y3="9.241328190621e0" z3="1.137865363120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599355864387e1" y3="1.066880591379e1" z3="2.353236359915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723028978514e1" y3="1.134368626975e1" z3="1.230671011986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966401824066e1" y3="8.513576270088e0" z3="3.925858903814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842935584084e1" y3="9.233752592014e0" z3="3.155738154371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843192516322e1" y3="1.065852250837e1" z3="2.978511656109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967521459105e1" y3="1.136683813466e1" z3="2.934269429730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.729753361587e-3" y3="1.275893184257e1" z3="-3.285093027806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202149935497e0" y3="1.350258465710e1" z3="1.358603159026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225527267697e0" y3="1.491118672486e1" z3="6.770664343232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.043389065964e-2" y3="1.564874763376e1" z3="-3.107074685910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493041762313e0" y3="1.275531869030e1" z3="3.590952315315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256517694069e0" y3="1.345408596333e1" z3="-3.029501613296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276783214818e0" y3="1.493303175223e1" z3="-3.507691892752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488103843111e0" y3="1.563182461592e1" z3="9.364376892432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910597091167e0" y3="1.275075478761e1" z3="2.642400408370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688875318319e0" y3="1.346694535748e1" z3="1.962127375045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680615351468e0" y3="1.490478541013e1" z3="2.444458332568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912376332202e0" y3="1.560216633960e1" z3="3.521209901381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370855343782e0" y3="1.273721923565e1" z3="3.102397777112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146397589570e0" y3="1.345405127361e1" z3="3.537741085774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150635231108e0" y3="1.487333962080e1" z3="3.613013193862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378886287058e0" y3="1.554857780736e1" z3="2.500037938004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847862648336e0" y3="1.272170241508e1" z3="2.243969376527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599494801063e0" y3="1.343987268903e1" z3="2.844462258271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582802915035e0" y3="1.484428105853e1" z3="2.135133627231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806958422613e0" y3="1.557417469942e1" z3="-1.446771374236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229638080143e1" y3="1.273773584195e1" z3="2.420487051216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106658293982e1" y3="1.341246861465e1" z3="2.248030326035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109366946467e1" y3="1.483237286187e1" z3="-8.822119270138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233454807844e1" y3="1.556709605520e1" z3="6.442426078206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473335235281e1" y3="1.277915540113e1" z3="1.553451480336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353033983914e1" y3="1.346705870978e1" z3="2.565729975237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352485377396e1" y3="1.490367346607e1" z3="2.352622969272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275019770e1" y3="1.563602011874e1" z3="3.064995511310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726023485915e1" y3="1.278595873498e1" z3="-7.240502961456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596947373007e1" y3="1.353357260186e1" z3="-2.498970804172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599837800464e1" y3="1.494811616033e1" z3="3.242326891328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722023731890e1" y3="1.562973694202e1" z3="3.960621349646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968670942862e1" y3="1.279135074004e1" z3="2.671276958732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848166849063e1" y3="1.351319378756e1" z3="2.465433584410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846488419503e1" y3="1.490995125324e1" z3="3.338263860114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969359579951e1" y3="1.562021935413e1" z3="2.849667281089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.761365346311e-4" y3="1.711034470712e1" z3="-7.901460247662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231104532124e0" y3="1.777878120076e1" z3="3.199826131813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217298805936e0" y3="1.919071634979e1" z3="3.266294797216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.142052794266e-2" y3="1.988299366654e1" z3="2.379096622144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473333333093e0" y3="1.703291964080e1" z3="2.589213155632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268117764017e0" y3="1.777858684444e1" z3="1.911164347384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264700170117e0" y3="1.916258951584e1" z3="2.742173960038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505808621679e0" y3="1.987372213397e1" z3="2.671905304576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902274612324e0" y3="1.700635374114e1" z3="3.343164991775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704983134849e0" y3="1.773568905417e1" z3="3.801012587012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719609740593e0" y3="1.916459372376e1" z3="3.170991379897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946476334523e0" y3="1.988188928964e1" z3="2.006183898277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398083806994e0" y3="1.697841005337e1" z3="-7.671974227019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120322803262e0" y3="1.773057566519e1" z3="-1.260490706574e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161994602332e0" y3="1.917809177784e1" z3="1.669245973986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382655067864e0" y3="1.985349957712e1" z3="9.871016417426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847008054585e0" y3="1.703111595428e1" z3="4.463175844282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640322280507e0" y3="1.773304968895e1" z3="9.222430440712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629007866292e0" y3="1.913158280854e1" z3="1.082834163532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859135019128e0" y3="1.983419279556e1" z3="1.468251460600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880542421e1" y3="1.698803009808e1" z3="-2.520855648521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105774095072e1" y3="1.771963448032e1" z3="-2.965091241641e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108038440923e1" y3="1.912233029980e1" z3="1.115730334953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231188685470e1" y3="1.984897769171e1" z3="1.356135508234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479208539399e1" y3="1.703309931557e1" z3="2.257061013548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358375083410e1" y3="1.774387964800e1" z3="-1.729282610358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354310253625e1" y3="1.918162709375e1" z3="5.267063393060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475465851483e1" y3="1.987784194763e1" z3="3.280777683860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722494832456e1" y3="1.704836802724e1" z3="4.399583294524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599893483338e1" y3="1.775000068837e1" z3="3.167536465437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600395108295e1" y3="1.916395017308e1" z3="1.111217614380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721510378023e1" y3="1.984287630928e1" z3="4.803490493405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968698146246e1" y3="1.705864210369e1" z3="3.723677907779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845249278546e1" y3="1.776557949155e1" z3="4.293588342977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844489913256e1" y3="1.917373460946e1" z3="2.738380444262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967229166920e1" y3="1.989506859504e1" z3="2.170381521569e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.338387035304e-1" y3="1.654702606684e1" z3="-1.439396704884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675096420334e0" y3="1.730569647002e1" z3="-1.297283289073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301796619219e1" y3="1.735043298065e1" z3="-1.464138771665e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.376295519031e0" y3="1.416640613231e1" z3="-1.580277184210e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042705338885e1" y3="1.512300758057e1" z3="-1.379488642301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662370793172e1" y3="1.324524121097e1" z3="-1.300403517348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148702807896e0" y3="9.744519533615e0" z3="-1.351836693558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906777436682e0" y3="8.838607105407e0" z3="-1.587989095300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354093223907e1" y3="9.862821460964e0" z3="-1.475732351266e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.093190266809e0" y3="8.708629548492e0" z3="-1.544174912840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043545904543e1" y3="8.691438361456e0" z3="-1.471604287204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788768082822e1" y3="6.790106908433e0" z3="-1.270525860652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775659236374e0" y3="2.632947698263e0" z3="-1.583179050327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537828400145e0" y3="2.632639121610e0" z3="-1.533302039382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393978076112e1" y3="2.618917808731e0" z3="-1.369117870587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283303582438e0" y3="1.471384929452e0" z3="-1.453834196253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.773803385827e0" y3="1.524683066199e0" z3="-1.385131173766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656522200783e1" y3="2.554696476167e-1" z3="-1.624789070619e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0096,.022;-1.1897,.6974,-.1151;-1.1542,2.1436,-.3695;.0329,2.8934,.0318;2.5175,-.0012,.0533;1.2708,.6823,-.2432;1.2774,2.1971,-.1814;2.5177,2.873,.1261;4.9526,.0202,.0215;3.7114,.7237,-.0351;3.6888,2.1473,-.0419;4.9109,2.895,-.2386;7.3786,-.0128,-.0443;6.1835,.6919,-.1288;6.217,2.1442,-.359;7.4042,2.8755,.0458;9.8812,-.016,.1256;8.6515,.6867,-.2128;8.6625,2.1882,-.0701;9.8658,2.8546,.3873;12.3028,-.0089,.2335;11.0661,.7025,.2392;11.0662,2.141,.3675;12.276,2.8638,.3871;14.7177,.0166,-.047;13.5158,.6947,.1071;13.4688,2.1501,-.0661;14.74,2.9045,-.156;17.2406,-.0267,-.3709;15.9333,.7397,-.4175;15.9907,2.1707,-.1676;17.1903,2.8394,-.0995;19.6936,.0277,-.0185;18.4658,.7412,-.1756;18.4227,2.1185,-.1813;19.6579,2.8815,-.31;.0139,4.2429,.3225;-1.2363,4.9544,.3543;-1.2304,6.3809,.5275;.0003,7.091,.5749;2.4968,4.2738,.3569;1.2554,4.9758,.4622;1.2452,6.3741,.5495;2.4785,7.1107,.4226;4.9367,4.2867,.1794;3.722,4.9779,.3724;3.7317,6.401,.3467;4.9283,7.0699,.0965;7.3892,4.2399,.2644;6.1522,4.9609,.2444;6.1656,6.3825,.1863;7.3905,7.0513,.0984;9.8451,4.2565,.5537;8.6136,4.9562,.4501;8.6095,6.3626,.3299;9.8492,7.0531,.2922;12.2965,4.2583,.5273;11.073,4.9716,.6274;11.0575,6.3929,.5054;12.3054,7.119,.4218;14.7526,4.3083,.2315;13.5441,4.9862,.4545;13.5431,6.3989,.4989;14.7725,7.1008,.3848;17.2183,4.2716,.0433;15.9842,4.9907,.1817;15.9769,6.3899,.255;17.1888,7.1313,-.0392;19.6772,4.2723,.1281;18.4355,4.9382,.1399;18.4858,6.3852,-.0037;19.6891,7.1063,.3763;-.026,8.4902,.4164;-1.2242,9.2221,.3841;-1.2258,10.6565,.2604;-.02,11.3776,.0507;2.4558,8.4762,.2249;1.2015,9.1655,.0253;1.2181,10.6367,-.2129;2.4892,11.3588,-.0309;4.897,8.4556,-.3608;3.63,9.2018,-.2456;3.6852,10.6551,-.0459;4.9136,11.339,.0869;7.4159,8.4708,-.2437;6.1554,9.2306,-.4185;6.1511,10.6482,-.0368;7.3602,11.3168,.1409;9.8374,8.4502,-.1422;8.6198,9.2214,.0346;8.6113,10.5934,.1029;9.8572,11.3111,.1334;12.3236,8.4544,.0652;11.1119,9.1888,-.287;11.083,10.6418,-.0453;12.2867,11.3458,.0248;14.7961,8.5006,.1363;13.5608,9.1266,-.2307;13.5427,10.6872,-.2996;14.7796,11.3819,-.0217;17.2157,8.5617,.215;15.9882,9.2413,.1138;15.9936,10.6688,.0235;17.2303,11.3437,.1231;19.664,8.5136,.3926;18.4294,9.2338,.3156;18.4319,10.6585,.2979;19.6752,11.3668,.2934;-.0067,12.7589,-.0329;-1.2021,13.5026,.1359;-1.2255,14.9112,.0677;-.0204,15.6487,-.3107;2.493,12.7553,.0359;1.2565,13.4541,-.303;1.2768,14.933,-.3508;2.4881,15.6318,.0936;4.9106,12.7508,.2642;3.6889,13.4669,.1962;3.6806,14.9048,.2444;4.9124,15.6022,.3521;7.3709,12.7372,.3102;6.1464,13.4541,.3538;6.1506,14.8733,.3613;7.3789,15.5486,.25;9.8479,12.7217,.2244;8.5995,13.4399,.2844;8.5828,14.8443,.2135;9.807,15.5742,-.1447;12.2964,12.7377,.242;11.0666,13.4125,.2248;11.0937,14.8324,-.0882;12.3345,15.5671,.0644;14.7334,12.7792,.1553;13.5303,13.4671,.2566;13.5249,14.9037,.2353;14.7728,15.636,.3065;17.2602,12.786,-.0724;15.9695,13.5336,-.025;15.9984,14.9481,.3242;17.2202,15.6297,.3961;19.6867,12.7914,.2671;18.4817,13.5132,.2465;18.4649,14.91,.3338;19.6936,15.6202,.285;.0004,17.1103,-.079;-1.2311,17.7788,.32;-1.2173,19.1907,.3266;.0214,19.883,.2379;2.4733,17.0329,.2589;1.2681,17.7786,.1911;1.2647,19.1626,.2742;2.5058,19.8737,.2672;4.9023,17.0064,.3343;3.705,17.7357,.3801;3.7196,19.1646,.3171;4.9465,19.8819,.2006;7.3981,16.9784,-.0767;6.1203,17.7306,-.0013;6.162,19.1781,.1669;7.3827,19.8535,.0987;9.847,17.0311,.0446;8.6403,17.733,.0922;8.629,19.1316,.1083;9.8591,19.8342,.1468;12.2988,16.988,-.2521;11.0577,17.7196,-.003;11.0804,19.1223,.1116;12.3119,19.849,.1356;14.7921,17.0331,.2257;13.5838,17.7439,-.1729;13.5431,19.1816,.0527;14.7547,19.8778,.0328;17.2249,17.0484,.44;15.9989,17.75,.3168;16.004,19.164,.1111;17.2151,19.8429,.048;19.687,17.0586,.3724;18.4525,17.7656,.4294;18.4449,19.1737,.2738;19.6723,19.8951,.217;-.1338,16.547,-1.4394;6.6751,17.3057,-1.2973;13.018,17.3504,-1.4641;1.3763,14.1664,-1.5803;10.4271,15.123,-1.3795;16.6237,13.2452,-1.3004;1.1487,9.7445,-1.3518;6.9068,8.8386,-1.588;13.5409,9.8628,-1.4757;4.0932,8.7086,-1.5442;10.4355,8.6914,-1.4716;17.8877,6.7901,-1.2705;-1.7757,2.6329,-1.5832;5.5378,2.6326,-1.5333;13.9398,2.6189,-1.3691;1.2833,1.4714,-1.4538;8.7738,1.5247,-1.3851;16.5652,.2555,-1.6248;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="173">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.185601885424e-2" y3="-9.635052450673e-3" z3="2.199295381325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189685920705e0" y3="6.973667750466e-1" z3="-1.150925079853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154237759140e0" y3="2.143619580159e0" z3="-3.695405896974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.288089601284e-2" y3="2.893382788245e0" z3="3.179637093579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517527719369e0" y3="-1.169441170037e-3" z3="5.333737649752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270813235265e0" y3="6.823302914820e-1" z3="-2.431843866539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277360718796e0" y3="2.197090663482e0" z3="-1.813708331971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517687399391e0" y3="2.872965950643e0" z3="1.261247665498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952599952850e0" y3="2.015777605919e-2" z3="2.147435181604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711410294029e0" y3="7.237029035963e-1" z3="-3.513923714787e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688785325281e0" y3="2.147317045551e0" z3="-4.192030207760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910923949272e0" y3="2.895018380461e0" z3="-2.385587787167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378616372208e0" y3="-1.279825278955e-2" z3="-4.426998266590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183522792687e0" y3="6.919033373257e-1" z3="-1.288373631272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217029320573e0" y3="2.144190273440e0" z3="-3.589864917938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404171935108e0" y3="2.875470662480e0" z3="4.577987931162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881247409414e0" y3="-1.600159238857e-2" z3="1.256457701360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651512169290e0" y3="6.867439609974e-1" z3="-2.127550996618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662521569516e0" y3="2.188241686669e0" z3="-7.011623103462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865752329611e0" y3="2.854615410258e0" z3="3.873408900135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230276923413e1" y3="-8.912817057336e-3" z3="2.335102298791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106611588385e1" y3="7.024716374392e-1" z3="2.392278080221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106624311407e1" y3="2.141038553103e0" z3="3.674857338486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227603757389e1" y3="2.863794429021e0" z3="3.871288841371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471765247387e1" y3="1.657549551954e-2" z3="-4.701514869539e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351578026849e1" y3="6.946598814702e-1" z3="1.070594317179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346882171371e1" y3="2.150133992960e0" z3="-6.614431017016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474001861649e1" y3="2.904488476449e0" z3="-1.559565629310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724059960848e1" y3="-2.670637513912e-2" z3="-3.708515717032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593328310666e1" y3="7.396692595602e-1" z3="-4.174613818947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599070702000e1" y3="2.170718314310e0" z3="-1.676238599843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719034962553e1" y3="2.839440246564e0" z3="-9.948521322230e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969355163004e1" y3="2.769719778327e-2" z3="-1.845789717090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846584870769e1" y3="7.412032226457e-1" z3="-1.756388555169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842266105278e1" y3="2.118533668346e0" z3="-1.812596684497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965791091578e1" y3="2.881460054794e0" z3="-3.100000243326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.394940041472e-2" y3="4.242920833779e0" z3="3.224790627373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236260033128e0" y3="4.954404755957e0" z3="3.543276313116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230367644886e0" y3="6.380948130275e0" z3="5.274859790999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.369421859164e-4" y3="7.091042170129e0" z3="5.748526964412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496756992176e0" y3="4.273800574527e0" z3="3.568797435258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255377803958e0" y3="4.975773395735e0" z3="4.622351468057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245151071278e0" y3="6.374093814439e0" z3="5.494634175533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478496649885e0" y3="7.110747060951e0" z3="4.225666105781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936729186151e0" y3="4.286667652044e0" z3="1.794478451252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722033690335e0" y3="4.977915719964e0" z3="3.724014032296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731692067726e0" y3="6.401006413806e0" z3="3.466961796262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928268207750e0" y3="7.069910237155e0" z3="9.652627502664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389230553551e0" y3="4.239852964796e0" z3="2.643847180281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152249472893e0" y3="4.960881713298e0" z3="2.444361957649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165575621965e0" y3="6.382542356039e0" z3="1.863113656896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390525824706e0" y3="7.051298409752e0" z3="9.843188387217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845116017431e0" y3="4.256503456109e0" z3="5.537087750944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613642857662e0" y3="4.956198741022e0" z3="4.501419291890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609494193275e0" y3="6.362637753433e0" z3="3.298573037541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849244490248e0" y3="7.053143303829e0" z3="2.921842207196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229652599421e1" y3="4.258299258525e0" z3="5.272525485016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107301691210e1" y3="4.971646430865e0" z3="6.274362241097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105751850091e1" y3="6.392947046276e0" z3="5.054349791505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230542401484e1" y3="7.118988074153e0" z3="4.218048707191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475256251392e1" y3="4.308311505258e0" z3="2.315420853163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354411021572e1" y3="4.986237506059e0" z3="4.544719596360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354307591435e1" y3="6.398927280527e0" z3="4.989356971900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477247685769e1" y3="7.100848290349e0" z3="3.847648182295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721828716747e1" y3="4.271578253982e0" z3="4.329645947480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598415161462e1" y3="4.990676961504e0" z3="1.817291771274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597687073641e1" y3="6.389856417266e0" z3="2.549706036529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718877424005e1" y3="7.131316014660e0" z3="-3.921533678394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967716693725e1" y3="4.272287863752e0" z3="1.281374899380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843554769170e1" y3="4.938223378822e0" z3="1.399212773521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848578886613e1" y3="6.385230051121e0" z3="-3.737744274481e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968913380368e1" y3="7.106333232395e0" z3="3.762924653916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.601783303434e-2" y3="8.490216671321e0" z3="4.164401063413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224208320549e0" y3="9.222052123799e0" z3="3.840879223774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225803927273e0" y3="1.065650635713e1" z3="2.603971117758e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.004382785240e-2" y3="1.137758662454e1" z3="5.065858675840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455786296255e0" y3="8.476212976693e0" z3="2.249451939826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201540140484e0" y3="9.165506045670e0" z3="2.526257940148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218077528163e0" y3="1.063674327566e1" z3="-2.129237169007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489176254621e0" y3="1.135879655009e1" z3="-3.092356652684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896968041906e0" y3="8.455639510732e0" z3="-3.608255373465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630037393289e0" y3="9.201832469414e0" z3="-2.456140111814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685197109498e0" y3="1.065505706345e1" z3="-4.592899344289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913560038066e0" y3="1.133902159327e1" z3="8.690859159937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415906094973e0" y3="8.470847554012e0" z3="-2.436896634094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155423355191e0" y3="9.230571635128e0" z3="-4.185425910241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151133930236e0" y3="1.064822245294e1" z3="-3.676542065994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360232013005e0" y3="1.131675135435e1" z3="1.409462807288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837418748120e0" y3="8.450180465511e0" z3="-1.422297200059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619810399709e0" y3="9.221402966711e0" z3="3.456650633081e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611323501656e0" y3="1.059337207539e1" z3="1.029418412877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857232158185e0" y3="1.131105007771e1" z3="1.333587006095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232361031304e1" y3="8.454355647984e0" z3="6.518513219847e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111186155027e1" y3="9.188785189692e0" z3="-2.869968972254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108299741924e1" y3="1.064182757831e1" z3="-4.530784495052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228673764114e1" y3="1.134575576723e1" z3="2.476505841150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479606176295e1" y3="8.500630629855e0" z3="1.363134533272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356077995216e1" y3="9.126602071104e0" z3="-2.306860783308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354269772815e1" y3="1.068723086880e1" z3="-2.995688144892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477961445309e1" y3="1.138191345669e1" z3="-2.167503907944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721566327144e1" y3="8.561735755902e0" z3="2.149876270324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598821016551e1" y3="9.241328190621e0" z3="1.137865363120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599355864387e1" y3="1.066880591379e1" z3="2.353236359915e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723028978514e1" y3="1.134368626975e1" z3="1.230671011986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966401824066e1" y3="8.513576270088e0" z3="3.925858903814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842935584084e1" y3="9.233752592014e0" z3="3.155738154371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843192516322e1" y3="1.065852250837e1" z3="2.978511656109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967521459105e1" y3="1.136683813466e1" z3="2.934269429730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.729753361587e-3" y3="1.275893184257e1" z3="-3.285093027806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202149935497e0" y3="1.350258465710e1" z3="1.358603159026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225527267697e0" y3="1.491118672486e1" z3="6.770664343232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.043389065964e-2" y3="1.564874763376e1" z3="-3.107074685910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493041762313e0" y3="1.275531869030e1" z3="3.590952315315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256517694069e0" y3="1.345408596333e1" z3="-3.029501613296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276783214818e0" y3="1.493303175223e1" z3="-3.507691892752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488103843111e0" y3="1.563182461592e1" z3="9.364376892432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910597091167e0" y3="1.275075478761e1" z3="2.642400408370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688875318319e0" y3="1.346694535748e1" z3="1.962127375045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680615351468e0" y3="1.490478541013e1" z3="2.444458332568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912376332202e0" y3="1.560216633960e1" z3="3.521209901381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370855343782e0" y3="1.273721923565e1" z3="3.102397777112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146397589570e0" y3="1.345405127361e1" z3="3.537741085774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150635231108e0" y3="1.487333962080e1" z3="3.613013193862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378886287058e0" y3="1.554857780736e1" z3="2.500037938004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847862648336e0" y3="1.272170241508e1" z3="2.243969376527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599494801063e0" y3="1.343987268903e1" z3="2.844462258271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582802915035e0" y3="1.484428105853e1" z3="2.135133627231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806958422613e0" y3="1.557417469942e1" z3="-1.446771374236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229638080143e1" y3="1.273773584195e1" z3="2.420487051216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106658293982e1" y3="1.341246861465e1" z3="2.248030326035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109366946467e1" y3="1.483237286187e1" z3="-8.822119270138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233454807844e1" y3="1.556709605520e1" z3="6.442426078206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473335235281e1" y3="1.277915540113e1" z3="1.553451480336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353033983914e1" y3="1.346705870978e1" z3="2.565729975237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352485377396e1" y3="1.490367346607e1" z3="2.352622969272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477275019770e1" y3="1.563602011874e1" z3="3.064995511310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726023485915e1" y3="1.278595873498e1" z3="-7.240502961456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596947373007e1" y3="1.353357260186e1" z3="-2.498970804172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599837800464e1" y3="1.494811616033e1" z3="3.242326891328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722023731890e1" y3="1.562973694202e1" z3="3.960621349646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968670942862e1" y3="1.279135074004e1" z3="2.671276958732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848166849063e1" y3="1.351319378756e1" z3="2.465433584410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846488419503e1" y3="1.490995125324e1" z3="3.338263860114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969359579951e1" y3="1.562021935413e1" z3="2.849667281089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.761365346311e-4" y3="1.711034470712e1" z3="-7.901460247662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231104532124e0" y3="1.777878120076e1" z3="3.199826131813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217298805936e0" y3="1.919071634979e1" z3="3.266294797216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.142052794266e-2" y3="1.988299366654e1" z3="2.379096622144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473333333093e0" y3="1.703291964080e1" z3="2.589213155632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268117764017e0" y3="1.777858684444e1" z3="1.911164347384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264700170117e0" y3="1.916258951584e1" z3="2.742173960038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505808621679e0" y3="1.987372213397e1" z3="2.671905304576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902274612324e0" y3="1.700635374114e1" z3="3.343164991775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704983134849e0" y3="1.773568905417e1" z3="3.801012587012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719609740593e0" y3="1.916459372376e1" z3="3.170991379897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946476334523e0" y3="1.988188928964e1" z3="2.006183898277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398083806994e0" y3="1.697841005337e1" z3="-7.671974227019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120322803262e0" y3="1.773057566519e1" z3="-1.260490706574e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161994602332e0" y3="1.917809177784e1" z3="1.669245973986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382655067864e0" y3="1.985349957712e1" z3="9.871016417426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847008054585e0" y3="1.703111595428e1" z3="4.463175844282e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640322280507e0" y3="1.773304968895e1" z3="9.222430440712e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629007866292e0" y3="1.913158280854e1" z3="1.082834163532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859135019128e0" y3="1.983419279556e1" z3="1.468251460600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880542421e1" y3="1.698803009808e1" z3="-2.520855648521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105774095072e1" y3="1.771963448032e1" z3="-2.965091241641e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108038440923e1" y3="1.912233029980e1" z3="1.115730334953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231188685470e1" y3="1.984897769171e1" z3="1.356135508234e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479208539399e1" y3="1.703309931557e1" z3="2.257061013548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358375083410e1" y3="1.774387964800e1" z3="-1.729282610358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354310253625e1" y3="1.918162709375e1" z3="5.267063393060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475465851483e1" y3="1.987784194763e1" z3="3.280777683860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722494832456e1" y3="1.704836802724e1" z3="4.399583294524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599893483338e1" y3="1.775000068837e1" z3="3.167536465437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600395108295e1" y3="1.916395017308e1" z3="1.111217614380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721510378023e1" y3="1.984287630928e1" z3="4.803490493405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968698146246e1" y3="1.705864210369e1" z3="3.723677907779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845249278546e1" y3="1.776557949155e1" z3="4.293588342977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844489913256e1" y3="1.917373460946e1" z3="2.738380444262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967229166920e1" y3="1.989506859504e1" z3="2.170381521569e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.338387035304e-1" y3="1.654702606684e1" z3="-1.439396704884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675096420334e0" y3="1.730569647002e1" z3="-1.297283289073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301796619219e1" y3="1.735043298065e1" z3="-1.464138771665e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.376295519031e0" y3="1.416640613231e1" z3="-1.580277184210e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042705338885e1" y3="1.512300758057e1" z3="-1.379488642301e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662370793172e1" y3="1.324524121097e1" z3="-1.300403517348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148702807896e0" y3="9.744519533615e0" z3="-1.351836693558e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906777436682e0" y3="8.838607105407e0" z3="-1.587989095300e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354093223907e1" y3="9.862821460964e0" z3="-1.475732351266e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.093190266809e0" y3="8.708629548492e0" z3="-1.544174912840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043545904543e1" y3="8.691438361456e0" z3="-1.471604287204e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788768082822e1" y3="6.790106908433e0" z3="-1.270525860652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775659236374e0" y3="2.632947698263e0" z3="-1.583179050327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537828400145e0" y3="2.632639121610e0" z3="-1.533302039382e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393978076112e1" y3="2.618917808731e0" z3="-1.369117870587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283303582438e0" y3="1.471384929452e0" z3="-1.453834196253e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.773803385827e0" y3="1.524683066199e0" z3="-1.385131173766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656522200783e1" y3="2.554696476167e-1" z3="-1.624789070619e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0096,.022;-1.1897,.6974,-.1151;-1.1542,2.1436,-.3695;.0329,2.8934,.0318;2.5175,-.0012,.0533;1.2708,.6823,-.2432;1.2774,2.1971,-.1814;2.5177,2.873,.1261;4.9526,.0202,.0215;3.7114,.7237,-.0351;3.6888,2.1473,-.0419;4.9109,2.895,-.2386;7.3786,-.0128,-.0443;6.1835,.6919,-.1288;6.217,2.1442,-.359;7.4042,2.8755,.0458;9.8812,-.016,.1256;8.6515,.6867,-.2128;8.6625,2.1882,-.0701;9.8658,2.8546,.3873;12.3028,-.0089,.2335;11.0661,.7025,.2392;11.0662,2.141,.3675;12.276,2.8638,.3871;14.7177,.0166,-.047;13.5158,.6947,.1071;13.4688,2.1501,-.0661;14.74,2.9045,-.156;17.2406,-.0267,-.3709;15.9333,.7397,-.4175;15.9907,2.1707,-.1676;17.1903,2.8394,-.0995;19.6936,.0277,-.0185;18.4658,.7412,-.1756;18.4227,2.1185,-.1813;19.6579,2.8815,-.31;.0139,4.2429,.3225;-1.2363,4.9544,.3543;-1.2304,6.3809,.5275;.0003,7.091,.5749;2.4968,4.2738,.3569;1.2554,4.9758,.4622;1.2452,6.3741,.5495;2.4785,7.1107,.4226;4.9367,4.2867,.1794;3.722,4.9779,.3724;3.7317,6.401,.3467;4.9283,7.0699,.0965;7.3892,4.2399,.2644;6.1522,4.9609,.2444;6.1656,6.3825,.1863;7.3905,7.0513,.0984;9.8451,4.2565,.5537;8.6136,4.9562,.4501;8.6095,6.3626,.3299;9.8492,7.0531,.2922;12.2965,4.2583,.5273;11.073,4.9716,.6274;11.0575,6.3929,.5054;12.3054,7.119,.4218;14.7526,4.3083,.2315;13.5441,4.9862,.4545;13.5431,6.3989,.4989;14.7725,7.1008,.3848;17.2183,4.2716,.0433;15.9842,4.9907,.1817;15.9769,6.3899,.255;17.1888,7.1313,-.0392;19.6772,4.2723,.1281;18.4355,4.9382,.1399;18.4858,6.3852,-.0037;19.6891,7.1063,.3763;-.026,8.4902,.4164;-1.2242,9.2221,.3841;-1.2258,10.6565,.2604;-.02,11.3776,.0507;2.4558,8.4762,.2249;1.2015,9.1655,.0253;1.2181,10.6367,-.2129;2.4892,11.3588,-.0309;4.897,8.4556,-.3608;3.63,9.2018,-.2456;3.6852,10.6551,-.0459;4.9136,11.339,.0869;7.4159,8.4708,-.2437;6.1554,9.2306,-.4185;6.1511,10.6482,-.0368;7.3602,11.3168,.1409;9.8374,8.4502,-.1422;8.6198,9.2214,.0346;8.6113,10.5934,.1029;9.8572,11.3111,.1334;12.3236,8.4544,.0652;11.1119,9.1888,-.287;11.083,10.6418,-.0453;12.2867,11.3458,.0248;14.7961,8.5006,.1363;13.5608,9.1266,-.2307;13.5427,10.6872,-.2996;14.7796,11.3819,-.0217;17.2157,8.5617,.215;15.9882,9.2413,.1138;15.9936,10.6688,.0235;17.2303,11.3437,.1231;19.664,8.5136,.3926;18.4294,9.2338,.3156;18.4319,10.6585,.2979;19.6752,11.3668,.2934;-.0067,12.7589,-.0329;-1.2021,13.5026,.1359;-1.2255,14.9112,.0677;-.0204,15.6487,-.3107;2.493,12.7553,.0359;1.2565,13.4541,-.303;1.2768,14.933,-.3508;2.4881,15.6318,.0936;4.9106,12.7508,.2642;3.6889,13.4669,.1962;3.6806,14.9048,.2444;4.9124,15.6022,.3521;7.3709,12.7372,.3102;6.1464,13.4541,.3538;6.1506,14.8733,.3613;7.3789,15.5486,.25;9.8479,12.7217,.2244;8.5995,13.4399,.2844;8.5828,14.8443,.2135;9.807,15.5742,-.1447;12.2964,12.7377,.242;11.0666,13.4125,.2248;11.0937,14.8324,-.0882;12.3345,15.5671,.0644;14.7334,12.7792,.1553;13.5303,13.4671,.2566;13.5249,14.9037,.2353;14.7728,15.636,.3065;17.2602,12.786,-.0724;15.9695,13.5336,-.025;15.9984,14.9481,.3242;17.2202,15.6297,.3961;19.6867,12.7914,.2671;18.4817,13.5132,.2465;18.4649,14.91,.3338;19.6936,15.6202,.285;.0004,17.1103,-.079;-1.2311,17.7788,.32;-1.2173,19.1907,.3266;.0214,19.883,.2379;2.4733,17.0329,.2589;1.2681,17.7786,.1911;1.2647,19.1626,.2742;2.5058,19.8737,.2672;4.9023,17.0064,.3343;3.705,17.7357,.3801;3.7196,19.1646,.3171;4.9465,19.8819,.2006;7.3981,16.9784,-.0767;6.1203,17.7306,-.0013;6.162,19.1781,.1669;7.3827,19.8535,.0987;9.847,17.0311,.0446;8.6403,17.733,.0922;8.629,19.1316,.1083;9.8591,19.8342,.1468;12.2988,16.988,-.2521;11.0577,17.7196,-.003;11.0804,19.1223,.1116;12.3119,19.849,.1356;14.7921,17.0331,.2257;13.5838,17.7439,-.1729;13.5431,19.1816,.0527;14.7547,19.8778,.0328;17.2249,17.0484,.44;15.9989,17.75,.3168;16.004,19.164,.1111;17.2151,19.8429,.048;19.687,17.0586,.3724;18.4525,17.7656,.4294;18.4449,19.1737,.2738;19.6723,19.8951,.217;-.1338,16.547,-1.4394;6.6751,17.3057,-1.2973;13.018,17.3504,-1.4641;1.3763,14.1664,-1.5803;10.4271,15.123,-1.3795;16.6237,13.2452,-1.3004;1.1487,9.7445,-1.3518;6.9068,8.8386,-1.588;13.5409,9.8628,-1.4757;4.0932,8.7086,-1.5442;10.4355,8.6914,-1.4716;17.8877,6.7901,-1.2705;-1.7757,2.6329,-1.5832;5.5378,2.6326,-1.5333;13.9398,2.6189,-1.3691;1.2833,1.4714,-1.4538;8.7738,1.5247,-1.3851;16.5652,.2555,-1.6248;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.8377954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.2874534</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2220649</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.5434380</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9999063</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3133272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2421626</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.7318263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1776525</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.2138808</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8230873</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1249091</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5912528</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3484481</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0779220</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4087972</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3403414</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0400924</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1031571</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1725827</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0255321</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5064495</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6019233</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270661</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5676644</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6449574</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285943</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5891358</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6460094</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6138427</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6379052</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297583</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6086647</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6163830</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303627</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6174833</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6207305</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300441</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6226589</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6249307</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299190</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.628507</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">7.239147525940e-3 -2.397734022171e-3 -1.915689791969e-2 -7.206653262335e-3 -1.780809872706e-3 -3.872716243474e-3 -1.654853410452e-2 1.207824071240e-2 -2.247078206457e-3 1.179111081674e-2 -1.192470308890e-3 -4.326773593967e-3 -1.264635958922e-2 1.791088091539e-2 5.199889600190e-3 -3.296030322707e-3 -1.627090180594e-2 -2.586922911928e-3 5.793844798295e-3 1.790166930348e-2 2.327589774263e-3 -2.885622606258e-3 -1.408622963160e-2 -1.289765830280e-3 3.326236041450e-3 1.960979487128e-2 4.116028603707e-3 2.710862350109e-3 1.013414925170e-2 -5.411415920710e-3 -2.675371100610e-3 6.407366789838e-4 1.088628105123e-2 -5.850460847488e-3 -1.117835630366e-2 -6.638769292218e-3 2.763248871269e-2 -3.310608342501e-2 2.630235456578e-2 -3.247521062245e-3 -3.497497806405e-3 -1.299431316209e-2 7.945389780344e-3 -7.760047037400e-3 -2.516813030809e-2 -8.843208895105e-3 -5.665102761671e-3 4.354603517159e-3 2.023390789727e-2 -7.971659448995e-3 
1.571668541982e-2 -2.911311167994e-2 -1.923190388529e-2 -9.897607644313e-3 -1.574100490849e-2 2.725976053559e-2 1.487915463369e-4 2.049358682700e-3 1.623382762988e-2 -5.757387966952e-3 -5.256848257519e-3 -1.164651910302e-2 -1.098796805770e-2 7.238754045005e-3 -4.166568451060e-3 6.766786328980e-3 -5.721484501974e-3 -2.437626438071e-2 -8.253364408021e-3 1.118087337990e-2 2.559916524416e-2 1.173632435531e-2 -3.341009952781e-3 1.975177067721e-2 -1.197320651650e-2 7.744836987505e-5 1.225571913873e-2 -4.969727342307e-3 1.648534873297e-2 -1.576299612685e-3 -2.584773284282e-3 -1.651958459809e-2 3.462542998148e-2 -7.799329638484e-3 3.068226259200e-3 -1.236911241637e-3 4.760282855241e-3 1.105462534801e-3 2.764324092749e-2 -1.382525307750e-2 1.408510899847e-2 5.105807724361e-4 1.538144334248e-2 -2.322808030923e-3 -4.398151520833e-3 5.482689613153e-3 -1.747736047895e-3 -9.302081623234e-4 -1.059407799665e-2 -4.901485355126e-3 1.517546963855e-3 -2.607780450709e-3 2.795270907601e-2 -3.211022157621e-4 2.287403199471e-3 
4.063726137545e-4 2.453404295816e-2 2.206074064028e-3 2.208940057321e-2 1.629987201404e-2 -2.702137175103e-2 -3.958654771796e-3 3.233070829252e-3 -9.499022426154e-3 2.465901960261e-2 -1.785970658019e-2 3.582636205404e-3 -2.772449390047e-2 2.424951496036e-2 -2.394484117413e-2 -6.346269996726e-3 1.048998851202e-2 -1.511241360161e-2 1.853385569569e-2 -1.950482124263e-2 5.604329368231e-4 3.597619237097e-3 -5.576999860990e-3 -1.553267248970e-2 -2.138960144894e-2 -4.409938766661e-3 -7.423449013650e-3 -1.220012351182e-3 -9.948867889373e-4 1.523957931890e-2 -1.673947882517e-2 -1.350362889527e-2 1.281825603810e-2 1.626551855288e-4 -8.271167109665e-3 5.150025179391e-3 -1.485360154506e-2 1.311740689164e-2 -1.039337015330e-2 -1.278229624984e-2 -2.117283600219e-2 8.985906377860e-3 5.738770566463e-4 2.289458169172e-2 1.642695582912e-2 -6.041736436880e-3 -6.145847297650e-3 -1.061934560666e-2 -4.409676277258e-3 3.170430784567e-3 2.747856533057e-3 8.288001417668e-3 -1.279080524333e-4 1.439394064984e-2 -2.816347387362e-3 
5.159969724269e-3 1.286973177704e-2 -9.806534940520e-3 -1.160812320867e-2 -1.253496458077e-2 2.700395594464e-2 -2.555667485357e-3 -7.459532771026e-3 -4.936556749635e-3 2.457928231155e-4 -7.564597667818e-4 3.127612068672e-2 4.080868515752e-4 7.577699700156e-3 -1.818297141756e-2 -6.279624872542e-3 8.535005009719e-4 -1.986041111252e-2 1.515574619156e-2 -3.540732408213e-3 2.351890174857e-2 -9.251644874219e-3 9.307184789591e-3 3.667686011596e-4 -6.625624198251e-3 -2.585691671275e-4 1.822900632124e-3 6.031242062921e-3 4.797292581484e-4 3.785554866761e-3 -1.423130154326e-2 -7.617055552630e-4 1.321511187586e-2 -1.188461339219e-2 8.158793007324e-3 -2.447397152732e-2 -1.173252017870e-2 8.763357354831e-3 5.679844302463e-3 7.978828571337e-3 -1.343592492889e-4 -1.881286135787e-2 1.204867709372e-2 -8.695579736456e-3 3.173905828195e-3 9.376126533847e-3 -6.547002427586e-4 1.824968189196e-3 -1.502767978856e-2 1.271623509594e-2 5.236639436384e-3 1.813229792284e-2 1.359086835539e-2 -1.343834423223e-2 7.997051845985e-3 
-1.194184254371e-3 3.962209226783e-2 8.341139759763e-3 7.404865981543e-4 -5.067752806347e-3 1.091120105394e-2 1.963011967749e-2 1.539735478630e-2 -8.482065650635e-3 -1.858638330711e-2 -5.939968914848e-3 1.699656544923e-2 -3.684347849510e-3 -5.322642031714e-3 -9.965450827941e-3 -2.849926707357e-2 -1.325769495842e-2 -5.142299064799e-3 -8.128491897097e-3 -1.602154739574e-2 1.043906557682e-2 3.738180556494e-3 -1.303885526261e-2 1.950899376750e-2 9.272098982490e-3 2.053722988193e-2 -1.382656090887e-2 -2.406158632007e-2 -1.217905192494e-2 2.958346305813e-2 -1.490602177644e-2 2.807393002225e-2 -1.950290419224e-2 2.629482133171e-3 -8.024392001619e-3 -2.066905621501e-3 -3.982616972069e-3 -3.885766557866e-2 -9.566497063147e-3 9.830302007661e-3 3.012891294872e-2 -1.142631699630e-2 4.850130128657e-3 -6.607911236417e-3 5.310069432089e-3 2.180414679308e-2 9.460108383740e-3 8.797822333431e-3 -1.860577461822e-3 -1.655358410590e-4 6.330421524386e-3 -1.406352054415e-2 1.748943145634e-2 -1.136251482840e-2 -5.402637327676e-3 
8.910913487490e-3 1.226292278165e-2 -2.061426827629e-2 6.834162920108e-3 1.849223372318e-2 -4.991344613164e-3 9.618071773956e-3 -2.317762496775e-3 -2.833203064803e-2 1.924313415284e-2 4.164921608385e-2 7.390941229732e-3 1.955892536388e-2 -2.534306903609e-3 -1.055638942115e-2 -6.201818449838e-3 -8.398814699886e-3 6.872916579445e-3 1.809530926475e-2 -3.960920008109e-3 -2.593362184999e-2 -3.372074160577e-3 -1.213508982603e-2 5.414578138431e-3 -6.432139631610e-4 -5.102321394137e-3 1.090196902274e-2 -2.958358734305e-2 -1.934986473081e-2 -4.932550163887e-3 3.705342764643e-2 -1.659726590067e-2 7.672910683205e-3 -2.389336622652e-2 1.490566700117e-3 4.463784235093e-3 1.723233295222e-4 -2.591123288140e-3 2.671490892137e-2 -3.403877938531e-2 -1.042545555191e-2 1.010982062850e-2 1.080218755704e-2 -3.482453100417e-3 1.005673270941e-2 -2.600713837475e-2 -2.946284159302e-2 1.079606989476e-2 2.397690678359e-3 1.964186933497e-2 3.463981457676e-2 2.289394386189e-2 4.910262678741e-3 1.846404446881e-2 1.987921913599e-2 
5.643245808801e-3 1.364744847519e-2 -3.169162217124e-2 -1.341198056580e-3 1.405658900840e-2 1.966747405578e-4 7.197536789745e-3 1.493626883148e-2 2.896198906960e-2 -2.828278083794e-3 3.318083294939e-2 -2.300611506101e-2 -1.013206748227e-2 -9.515088063115e-3 -1.670707694811e-2 -1.769434041727e-2 9.716480372638e-4 -1.022808028470e-3 1.535431780880e-2 7.872938122204e-3 -3.221801694648e-2 -1.094206532776e-2 -7.817671589552e-3 2.843401515378e-2 -6.441617807776e-3 -4.562720993395e-3 -1.972441170972e-3 -6.349978429797e-3 -7.280237039097e-3 2.372461767549e-2 -3.669345158828e-3 -1.507508723713e-2 -1.274181704216e-2 2.998763382561e-2 -2.183392203176e-2 2.008120897464e-3 -4.297654432280e-3 -4.483324140592e-3 -9.790414020555e-4 -6.640159594065e-3 -3.986512702809e-3 3.074348464773e-3 5.686117824994e-3 -3.239730512244e-2 2.686919296732e-3 3.959187094090e-3 1.784959850639e-2 -1.325131344011e-2 4.624676297597e-4 -4.296813242938e-3 1.120986625351e-2 1.219263095578e-2 -1.947863175892e-2 -9.056805767877e-3 1.055345380080e-2 
-2.423903776929e-3 2.406835722481e-2 -4.318669678069e-3 -2.316657245017e-2 -2.319650973912e-3 5.738951190605e-3 5.238882281332e-3 1.189183368865e-2 7.681570089733e-3 6.941933252099e-3 -2.915267252618e-2 -9.920924749598e-3 -1.383448110768e-2 -5.826959027689e-3 -5.152047217324e-3 -1.459587987819e-2 -2.913609329430e-3 2.432664681747e-2 6.625397262295e-3 -1.966425847073e-2 3.458754779279e-3 -6.082890941414e-3 -3.871595521529e-3 -5.174329942498e-3 -6.239467476880e-3 -1.337794562846e-2 1.481306756141e-2 -9.991187807021e-3 -4.835536545530e-3 2.156938957684e-2 6.442277277831e-3 1.460314910329e-2 -1.133164249969e-2 -3.126318340000e-3 -1.812641614860e-2 1.736012414890e-3 1.140549647523e-2 1.633583657054e-2 7.983967222274e-3 -5.746408099082e-3 -3.929534268494e-3 1.698191563103e-2 -5.055559211064e-3 -1.956941057176e-3 -1.923045304171e-2 -1.167139165701e-2 -1.108632379702e-2 -1.768814054304e-2 9.254486185306e-3 -2.618800416069e-3 -2.035426183605e-4 -3.814611637373e-3 -5.415281108010e-4 -1.894380182332e-2 
-1.165222581412e-4 -1.109966176097e-2 -1.283551402095e-3 5.985638431908e-3 -5.304815759155e-3 -5.385859907789e-3 7.697723866068e-3 -1.695952982099e-2 1.531328375728e-3 -1.514091668755e-3 1.308264610016e-2 7.757904645437e-3 1.406474469864e-3 -1.448415685928e-2 -6.231979694629e-3 9.721293507300e-3 -5.976981383127e-3 -1.160390420126e-2 -7.031541446114e-3 1.201579113520e-2 1.967554213034e-2 5.407815042736e-3 8.518589384153e-3 7.204497514273e-3 -1.610894575758e-2 1.342659316469e-4 -7.795412556570e-3 -1.632025749244e-2 -3.257389718214e-2 -3.494485164748e-2 1.639793792407e-2 -1.913667244518e-2 -9.090314258119e-3 8.172142534480e-3 -6.071804362644e-3 9.350462921884e-3 -1.749872853321e-2 -2.234244979856e-2 -4.324744883958e-3 2.901349872311e-3 2.527755903814e-2 -4.434637109322e-3 9.791228021730e-3 6.713156272607e-3 2.348797698197e-2 1.222700486936e-2 2.086535290421e-2 4.160365014282e-4 5.104883170135e-3 -1.214248207142e-2 1.905095208569e-2 -1.203546940100e-3 -1.340226065996e-2 1.006228067782e-2 2.893219772707e-2 
-6.909417444610e-3 2.190347898714e-2 2.272553352214e-2 2.936669104755e-2 -2.026210799713e-3 2.732361898560e-2 -7.991636231640e-3 5.254099260736e-4 9.581173394935e-3 5.601809516765e-3 -9.825902517156e-3 2.904853148165e-2 6.021180099920e-3 2.890553286770e-2 8.047039784746e-3 -1.070533182385e-2 -1.226289697885e-2 -7.984273258946e-3 -6.501296721505e-3 -1.322483325134e-2 1.810293812053e-2 3.894805542470e-3 -1.465432504004e-2 1.397643558731e-2 -2.933317662831e-3 1.384674351930e-2 7.325187615992e-3 1.041330993661e-2 9.542014118674e-3 -2.230945484544e-2 7.681935474004e-5 1.865135787016e-2 -4.368052803894e-3 1.278920325055e-2 -3.718071682405e-3 -5.303056805254e-3 7.091602359271e-3 -5.059808771031e-3 4.122574007495e-3 -8.862241856136e-3 -7.582192186188e-3 9.270089342193e-3 1.808215599785e-3 -2.042212142870e-2 7.787955263099e-3 -1.050527078840e-2 -2.389261354126e-3 1.877832044504e-3 -9.660267844947e-3 1.396780550674e-2 6.835331634106e-3 1.049132505513e-2 -9.122573828381e-4 1.146972404805e-2 1.772649000460e-2 
-2.529950532923e-2 1.000417576287e-2 2.767044304518e-2 1.967605187405e-3 -2.846826856129e-3 3.493528046021e-3 -2.103073440118e-2 1.566747707180e-2 -4.178502841431e-3 3.328346759697e-2 -9.679854180338e-3 -4.067743703557e-3 -1.529068134008e-2 -5.090319041703e-3 -6.697103653021e-3 1.070817800701e-2 1.412497522472e-2 -6.835105309017e-3 2.100870536290e-4 -2.984910502650e-3 5.416875837259e-3 5.579525777999e-3 1.900129599013e-2 1.679347421682e-2 -1.778199440007e-3 -7.518285065171e-5 1.394488825034e-2 -4.817564029019e-3 -9.012745702872e-3 -6.335014598238e-3 1.420448854517e-3 -5.446083332342e-3 2.305673428572e-2 -5.688720003424e-3 -2.374427601903e-2 -1.202985890880e-2 3.068588179339e-2 1.898905328403e-2 -2.805258503368e-3 2.157200458460e-3 -1.186383903099e-2 -1.218197968557e-2 1.257937444396e-2 -2.376118510149e-2 1.420534349444e-3 -2.670210254271e-3 -7.511378008020e-3 3.143695760337e-2 -2.788532821995e-2 -2.633733034309e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">1.817355573472e-2 1.474695829921e-1 3.735204671447e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.164921608385e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.399845073220e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.164921608385e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016307772867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952601791967e-1 5.087255588634e-1 4.656384260123e-1 7.513829167097e-1 4.556424620367e-1 5.000050353184e-1 1.881831660745e-1 4.877070257165e-1 4.895083700598e-2 3.166244753974e-2 6.502426442239e-3 3.112828134236e-2 4.551901060809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022426774987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027233569660e-1 5.037020259363e-1 4.686329596000e-1 7.631999192090e-1 4.575644064373e-1 4.728632421264e-1 1.833533621687e-1 5.079243553274e-1 4.627177958732e-2 2.655831822705e-2 5.705067342247e-3 3.508177622886e-2 4.884620583077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988696833162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903973374362e-1 5.853161088633e-1 3.934344892527e-1 5.792397819853e-1 4.015384380287e-1 5.354423472375e-1 3.056251599740e-1 5.091026991588e-1 4.951545892952e-2 6.435446487788e-2 6.201643142852e-2 5.663063017514e-2 5.608348581420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033266974502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160087699880e-1 4.986197446179e-1 4.705257051293e-1 7.516982039381e-1 4.934654170869e-1 4.931337177613e-1 1.957602311497e-1 4.549404423560e-1 4.795898445134e-2 2.827414023576e-2 1.253374020475e-2 2.577792103589e-2 4.456995654748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013014464396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949839344426e-1 5.088892079319e-1 4.544752853145e-1 7.575163398223e-1 4.581919401886e-1 5.025760020193e-1 1.884188313361e-1 4.873655277097e-1 4.766836879523e-2 3.067085050546e-2 6.414066836314e-3 2.937210375443e-2 4.647200573964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997020635650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001555425513e-1 5.812883028871e-1 4.022795630518e-1 5.936931118500e-1 3.967789339122e-1 4.885309591929e-1 2.929519568522e-1 5.562088292984e-1 5.653018130673e-2 5.605695993414e-2 6.023218575275e-2 6.262820524965e-2 4.968590381068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984353995583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975207539368e-1 5.837593124425e-1 3.974685496544e-1 5.835137927745e-1 3.881478172797e-1 4.998508538145e-1 2.876048015462e-1 5.639015753216e-1 5.341631659546e-2 5.000882963473e-2 6.470590015575e-2 6.435204446418e-2 5.010344796256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016973596100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910302860402e-1 5.101797608185e-1 4.583735812223e-1 7.587978898143e-1 4.603165078799e-1 4.962343452816e-1 1.918372323766e-1 4.863528184353e-1 4.762347709307e-2 3.148802490949e-2 7.142710669674e-3 3.069404306168e-2 4.690291849732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989158644363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793640833114e-1 5.180793205888e-1 4.560348591038e-1 7.508397846928e-1 4.327928612470e-1 4.968714183357e-1 1.813643678000e-1 5.112455849837e-1 4.716159980552e-2 3.075909004485e-2 3.762362731418e-3 3.419309909074e-2 4.669021262764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998850030725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762175519158e-1 5.201917437306e-1 4.433489191454e-1 7.527421138055e-1 4.533888452358e-1 5.035517954753e-1 1.798194036899e-1 5.017862276134e-1 4.660377114487e-2 3.504127780273e-2 3.413879581292e-3 3.424902697919e-2 4.849547460460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008951429636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955527424325e-1 5.096515883468e-1 4.289764673440e-1 7.465147211595e-1 4.731336502708e-1 5.154224872831e-1 1.894518201347e-1 4.844217234268e-1 4.646291372242e-2 3.479375932820e-2 6.732114613460e-3 2.879299426488e-2 4.904444730860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974129598957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916099322523e-1 5.843707659279e-1 4.062789483364e-1 5.710903126292e-1 3.827623301383e-1 5.396898889044e-1 2.983999991744e-1 5.218545803893e-1 4.949956662041e-2 5.712664202699e-2 6.766702909375e-2 5.293540623341e-2 5.084419723021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019547314532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980767146591e-1 5.063596081106e-1 4.614283109039e-1 7.695139627322e-1 4.522660725239e-1 4.995235616444e-1 1.790176486993e-1 4.916873855845e-1 4.829432602294e-2 3.197408657086e-2 4.108483888051e-3 3.037457070229e-2 4.692258249047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019614047563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996500800818e-1 5.056725722726e-1 4.660917532898e-1 7.586476219117e-1 4.603875156099e-1 4.751427322842e-1 1.839903836443e-1 5.080283112596e-1 4.534225513474e-2 2.705835859437e-2 5.193499369135e-3 3.568490631131e-2 4.872405779918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995676090820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923588600077e-1 5.830680680322e-1 3.941064001576e-1 5.929058609412e-1 4.077676058563e-1 5.338679129827e-1 3.038323976349e-1 4.990193791430e-1 5.047527116752e-2 6.321196494855e-2 5.992323404044e-2 5.818953053400e-2 5.694960537328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033712214444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144217666462e-1 4.989519454748e-1 4.666144121806e-1 7.578288658765e-1 4.792860214301e-1 4.967169371167e-1 1.952577554736e-1 4.642659545285e-1 4.788713483725e-2 2.992849889374e-2 1.086856829572e-2 2.551774325702e-2 4.616661043294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012785938799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949314070745e-1 5.099331601444e-1 4.531811209878e-1 7.546575835096e-1 4.672982792581e-1 5.061601908135e-1 1.850351902643e-1 4.804470950353e-1 4.731105864721e-2 3.298652236506e-2 5.825532463562e-3 2.842812864464e-2 4.659066959058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992893822654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953661197283e-1 5.838151156803e-1 3.875818393891e-1 6.009904718812e-1 3.962474825334e-1 4.984141625411e-1 2.917867142224e-1 5.535721711602e-1 5.850311687931e-2 5.926451567476e-2 5.630648719574e-2 6.062845039522e-2 5.041717537316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978417619544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953690602554e-1 5.849551069552e-1 4.084436943648e-1 5.627180289279e-1 3.925596857032e-1 4.996741558557e-1 2.965794901327e-1 5.583547662003e-1 5.105213507430e-2 4.636647945726e-2 6.933102079443e-2 6.452420453862e-2 4.848979128426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012974131010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901708841789e-1 5.112890940620e-1 4.620561887089e-1 7.480219529190e-1 4.667286952391e-1 4.969795871433e-1 1.975096657623e-1 4.785450204581e-1 4.767556572845e-2 3.065060154004e-2 8.379294820547e-3 2.918970320555e-2 4.577787724385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998037006387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789788054042e-1 5.184523135346e-1 4.485054367218e-1 7.608373420481e-1 4.451245947905e-1 5.055496616096e-1 1.742091308855e-1 5.023318028507e-1 4.796619707163e-2 3.240787393171e-2 2.049722401856e-3 3.473504823419e-2 4.688907690277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999812862050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829452111670e-1 5.162071631510e-1 4.450988075909e-1 7.550610693408e-1 4.508294402261e-1 4.991525202988e-1 1.794961287038e-1 5.054367377345e-1 4.556044718137e-2 3.331087505235e-2 3.226786460552e-3 3.474199363091e-2 4.874568151153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994363985576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782634199283e-1 5.195926988382e-1 4.387619563083e-1 7.477187320471e-1 4.480216555276e-1 5.048866992364e-1 1.812993629617e-1 5.082423768947e-1 4.551456357276e-2 3.315827526980e-2 3.062442569836e-3 3.566118126878e-2 5.018062115221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016081952713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945627922801e-1 5.098320340235e-1 4.522335874413e-1 7.543191040470e-1 4.882977442889e-1 5.026697454108e-1 1.886922996281e-1 4.654251758991e-1 4.665229478225e-2 3.215060330483e-2 8.230011396874e-3 2.665049601959e-2 4.636606419073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011076337514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970532456445e-1 5.083902246090e-1 4.513899649955e-1 7.390505845277e-1 4.721646374045e-1 5.019220654664e-1 1.948196724114e-1 4.837036923887e-1 4.666091966547e-2 3.418824041194e-2 7.363754084647e-3 2.721463550859e-2 4.715470039540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024113023221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985359422991e-1 5.055673040541e-1 4.659874500264e-1 7.736158784395e-1 4.546235128362e-1 4.776103511571e-1 1.788238713813e-1 5.071593679475e-1 4.657237752313e-2 2.649282857920e-2 5.042747884208e-3 3.497482411085e-2 4.910656698212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985468130186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933617938322e-1 5.876516677685e-1 3.856346049207e-1 5.605900736595e-1 4.250120123287e-1 5.439971304627e-1 2.998791882049e-1 5.072706073741e-1 4.703967530527e-2 6.404667526398e-2 6.836470919435e-2 4.989170116171e-2 5.272829070907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974286516362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880721233806e-1 5.896872562508e-1 4.000826893742e-1 5.951454618402e-1 3.651880318004e-1 5.423176933140e-1 2.841687604509e-1 5.298587561342e-1 5.245966854169e-2 5.403030198114e-2 5.417195779810e-2 6.606736470297e-2 5.303645079245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983309580288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991343882617e-1 5.799898970111e-1 4.052082747340e-1 5.847427910129e-1 3.989045314745e-1 5.333577104117e-1 2.964021227291e-1 5.078012813110e-1 5.008462962602e-2 5.713013107449e-2 6.432559438713e-2 5.458777324900e-2 5.164045500559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992326017837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948460095062e-1 5.813586336501e-1 3.968188122207e-1 5.886515722918e-1 4.059850489635e-1 5.329745542615e-1 3.013641114625e-1 5.050915944636e-1 5.031340440854e-2 6.457091577642e-2 6.088258315186e-2 5.460004157962e-2 5.486873610043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032759163494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159591592647e-1 4.971154399954e-1 4.637458141674e-1 7.793493579612e-1 4.632511324837e-1 4.771003118434e-1 1.740924483744e-1 5.021534624491e-1 4.703315183889e-2 2.673462557601e-2 5.895899239603e-3 3.200437657697e-2 4.832398372269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000223375300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765448136751e-1 5.173359241227e-1 4.475298179883e-1 7.547816035685e-1 4.463347505806e-1 4.972554909899e-1 1.826983417182e-1 5.088385411088e-1 4.634695578185e-2 3.396241190509e-2 2.564011243449e-3 3.779163449942e-2 4.823907811820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994483553787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795408969124e-1 5.173246475991e-1 4.573615259164e-1 7.472756353647e-1 4.370623541550e-1 4.942053369089e-1 1.849904820530e-1 5.105477522097e-1 4.694652006913e-2 3.212346068532e-2 4.266170523164e-3 3.594948400292e-2 4.688928738715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012284924221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933577212822e-1 5.096592237114e-1 4.408132401259e-1 7.566018281627e-1 4.706752578214e-1 5.153728485255e-1 1.846383356243e-1 4.777421834889e-1 4.960994828888e-2 3.497877191944e-2 5.330652615552e-3 2.772149756065e-2 4.578341509422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009792465559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975421462770e-1 5.080344088013e-1 4.426415345977e-1 7.596239340672e-1 4.623557068411e-1 5.147205743791e-1 1.795943763825e-1 4.829594813570e-1 4.986354924074e-2 3.361850980719e-2 4.701399096862e-3 2.865433970660e-2 4.548250500466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973919682684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910501710569e-1 5.862315020226e-1 4.032221479207e-1 5.758675129411e-1 3.827445462117e-1 5.371750437145e-1 2.957005595331e-1 5.242578431587e-1 5.067108816908e-2 5.663545061463e-2 6.431237870351e-2 5.513250694681e-2 5.091893169046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995563105652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814481131863e-1 5.156844479427e-1 4.624670908095e-1 7.505558783744e-1 4.472185646034e-1 4.915758840316e-1 1.877637355556e-1 4.938889161525e-1 4.804341671409e-2 3.405633112586e-2 5.051577642160e-3 3.257359919899e-2 4.523555031445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997219549062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838210311834e-1 5.148042114362e-1 4.503599733110e-1 7.592105124859e-1 4.552212922473e-1 4.924307466233e-1 1.807690089996e-1 4.979843378756e-1 4.631563929093e-2 3.159425747335e-2 4.509197151242e-3 3.348788344604e-2 4.671145753763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000219940833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802954111197e-1 5.176333393510e-1 4.495700178221e-1 7.600337038032e-1 4.587065233134e-1 4.972615135955e-1 1.761875511702e-1 4.958832266076e-1 4.624023643085e-2 3.410492170017e-2 2.806067702800e-3 3.366399038923e-2 4.783343782771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996501730646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830791193997e-1 5.165907059181e-1 4.562811107456e-1 7.635716129062e-1 4.444612008956e-1 4.954142520358e-1 1.722900584997e-1 5.009694940287e-1 4.756065302252e-2 3.491623818333e-2 1.983888686664e-3 3.280649851107e-2 4.657689781261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000625773226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833448785237e-1 5.145102664718e-1 4.533035973909e-1 7.655877654896e-1 4.475959902822e-1 4.916729366584e-1 1.761072439409e-1 5.038060571322e-1 4.590647924672e-2 3.417363618006e-2 3.395343696496e-3 3.352296419214e-2 4.769861402118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998179846489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882100879067e-1 5.133648763212e-1 4.521896992230e-1 7.657439847029e-1 4.540208511995e-1 5.027487008010e-1 1.676079396137e-1 4.909858662388e-1 4.843335228109e-2 3.504372349083e-2 2.788740142410e-3 3.208371197220e-2 4.495831259557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000982678720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875890953965e-1 5.131951015353e-1 4.492326199481e-1 7.711128549689e-1 4.557258437191e-1 5.037621539268e-1 1.679517176767e-1 4.896170833017e-1 4.838881882792e-2 3.543947280507e-2 2.053453464760e-3 3.171238504821e-2 4.520207810056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991843953964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806662312613e-1 5.167162282454e-1 4.524341535520e-1 7.464693885215e-1 4.468375490787e-1 5.015275883091e-1 1.886393935215e-1 4.936088180728e-1 4.878871562749e-2 3.548103591826e-2 3.718370583839e-3 3.147474865516e-2 4.548173261663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013169629102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926400061321e-1 5.096496569639e-1 4.813462390358e-1 7.411692166469e-1 4.407212162572e-1 4.633547090152e-1 2.000231915383e-1 5.222156063313e-1 4.543322298597e-2 2.475517349878e-2 8.210358075956e-3 3.566293245363e-2 4.798810016681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999634668551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787890591380e-1 5.177173649828e-1 4.459412798546e-1 7.600163890085e-1 4.466873756039e-1 5.023760413212e-1 1.763676843229e-1 5.053423263416e-1 4.722772632259e-2 3.345305006874e-2 2.447329903288e-3 3.578056609846e-2 4.748847558474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993265824047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804332277916e-1 5.185349676142e-1 4.482422843858e-1 7.456098943368e-1 4.484767023321e-1 4.992339646637e-1 1.840658783624e-1 5.044119529026e-1 4.699788362963e-2 3.291639344446e-2 4.315613879893e-3 3.274999853162e-2 4.727706217196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014522286553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988788903164e-1 5.057280802547e-1 4.944930897657e-1 7.359948036070e-1 4.479210144784e-1 4.518566271637e-1 2.035933419374e-1 5.146703301006e-1 4.493810898328e-2 2.452211151673e-2 9.809084060555e-3 3.493786033879e-2 4.717894402936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995034979493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763136271568e-1 5.188478131341e-1 4.487730808399e-1 7.425402854386e-1 4.419754230323e-1 5.054750699112e-1 1.916350489148e-1 5.024277613118e-1 4.848962454917e-2 3.545068871990e-2 4.518910946812e-3 3.270209611071e-2 4.588554942654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991739755429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760055317276e-1 5.214733662920e-1 4.405948572566e-1 7.495158060176e-1 4.417329542769e-1 5.062621451587e-1 1.784346175674e-1 5.125554160726e-1 4.770184425148e-2 3.280633530833e-2 2.602111125571e-3 3.392138181166e-2 4.813338856224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998304578866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747628495490e-1 5.206165925034e-1 4.494059382420e-1 7.511220260829e-1 4.375754935549e-1 5.013050223880e-1 1.795854274376e-1 5.146660166123e-1 4.732795575096e-2 3.251798285268e-2 2.558141911687e-3 3.871127682730e-2 4.814985515295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024743283279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064051715425e-1 5.002439947409e-1 4.824813660255e-1 7.684796473458e-1 4.525418057551e-1 4.618828109616e-1 1.830470832191e-1 5.075770431793e-1 4.559914874155e-2 2.582996749832e-2 7.736141605202e-3 3.542046582001e-2 4.749863684423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996493047177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791213361340e-1 5.180539837851e-1 4.487297423388e-1 7.580993817244e-1 4.465138624880e-1 5.004188808428e-1 1.791907616385e-1 5.031780464901e-1 4.682364884641e-2 3.399636005997e-2 2.586069758620e-3 3.238447581302e-2 4.739649725761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995557907295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825866993678e-1 5.165109716960e-1 4.472663258476e-1 7.584175037773e-1 4.488357082548e-1 5.027997149310e-1 1.769355440695e-1 4.998215187406e-1 4.769067265048e-2 3.364654065638e-2 3.194596055580e-3 3.137485188988e-2 4.647725935784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003214008643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837278043884e-1 5.152198907633e-1 4.546845258553e-1 7.520408384095e-1 4.467209085631e-1 4.993162525317e-1 1.794678590797e-1 5.036553251291e-1 4.820733191386e-2 3.309335452692e-2 3.650476997028e-3 3.685905004594e-2 4.657039043959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021979826874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029577797087e-1 5.036217992330e-1 4.919786597850e-1 7.525255965507e-1 4.536986136380e-1 4.546370826834e-1 1.930318375252e-1 5.089114019071e-1 4.487204537880e-2 2.423998903492e-2 8.897383000406e-3 3.525150947004e-2 4.735612895851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995203354342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820569620938e-1 5.163172805906e-1 4.519077270916e-1 7.546795298779e-1 4.463924426577e-1 5.015885657974e-1 1.794699621893e-1 4.984773897481e-1 4.812862047049e-2 3.468567789004e-2 3.372822889800e-3 3.198501384990e-2 4.614135919557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995275766131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837730354765e-1 5.165461526636e-1 4.498778848611e-1 7.639616696561e-1 4.525452107124e-1 4.977160793550e-1 1.696588227920e-1 4.998175950545e-1 4.671643931908e-2 3.275269588962e-2 2.115738588808e-3 3.236926005039e-2 4.742518171225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993121271815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796347003920e-1 5.184011629688e-1 4.513227082220e-1 7.530874883777e-1 4.494408849629e-1 4.948383502257e-1 1.805088431380e-1 5.021215805518e-1 4.730144446432e-2 3.221638418992e-2 3.906522085301e-3 3.372505543550e-2 4.661614680127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995744411096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803692786592e-1 5.167380829866e-1 4.661091569093e-1 7.458718546244e-1 4.466349508584e-1 4.860189281293e-1 1.915474331816e-1 4.962168621225e-1 4.777113944956e-2 3.385103039576e-2 6.121528937823e-3 3.329989402518e-2 4.519427081585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011475591894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938899505057e-1 5.089113093124e-1 4.786581104149e-1 7.518841578861e-1 4.502895602995e-1 4.629281267538e-1 1.916635092737e-1 5.127233471554e-1 4.496307116153e-2 2.570238922207e-2 7.856963593356e-3 3.409518118204e-2 4.790991513378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996163058622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810769240241e-1 5.170915998781e-1 4.467059957550e-1 7.503310265390e-1 4.535477613193e-1 5.047655092368e-1 1.813996963342e-1 4.963825324856e-1 4.768708293491e-2 3.436792459488e-2 3.836693691473e-3 3.303452401392e-2 4.593578781426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997436846420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810934354061e-1 5.172266864303e-1 4.474432294790e-1 7.684510129013e-1 4.510816822383e-1 5.032934752110e-1 1.698922466167e-1 4.968874321342e-1 4.839355563680e-2 3.369038574569e-2 1.993303654978e-3 3.174998803360e-2 4.624041293249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001505650481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769980930903e-1 5.193317902753e-1 4.550471428178e-1 7.560659739640e-1 4.504292537855e-1 4.910825148342e-1 1.830781926995e-1 5.023055085341e-1 4.606592234239e-2 3.544438216716e-2 3.856726515534e-3 3.399378727698e-2 4.780636217782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003695466160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845813788356e-1 5.146521282308e-1 4.530038988953e-1 7.577661855239e-1 4.547871332491e-1 4.922210113587e-1 1.786744241749e-1 5.012424811476e-1 4.619123348431e-2 3.293963022390e-2 3.794044935912e-3 3.631228538830e-2 4.752963071114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995167644534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777011146600e-1 5.186609431520e-1 4.449796425242e-1 7.507624108145e-1 4.397368793321e-1 5.073958775980e-1 1.816179787727e-1 5.068811750454e-1 4.824331417464e-2 3.414544039237e-2 2.989986601347e-3 3.540417667016e-2 4.664870479638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017018568566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971523520139e-1 5.076334160591e-1 4.396854211067e-1 7.613026466533e-1 4.714039302073e-1 5.125152711620e-1 1.849161902881e-1 4.801738478440e-1 4.829209190221e-2 3.427141259005e-2 5.449435143172e-3 2.699720963758e-2 4.722534395809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985264426402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899442428153e-1 5.869209908715e-1 3.872300932132e-1 5.852008384148e-1 3.892981572173e-1 5.493975762027e-1 2.939740293051e-1 5.202253499829e-1 5.183325814441e-2 5.973982348687e-2 6.086599429307e-2 5.688403454810e-2 5.375003790665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018351408961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942198018323e-1 5.087129847703e-1 4.874057412190e-1 7.448554337662e-1 4.506110815466e-1 4.591018840117e-1 1.983046829570e-1 5.108293600649e-1 4.512688004309e-2 2.436303212761e-2 8.736127149208e-3 3.854595014664e-2 4.753844932656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013503532458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902122937379e-1 5.131848179774e-1 4.696823085954e-1 7.658445935054e-1 4.342332197634e-1 4.762436949209e-1 1.722034837124e-1 5.264875892156e-1 4.698518071285e-2 2.605836340079e-2 4.018989456857e-3 3.872815136335e-2 4.962084609527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978988856072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938501962488e-1 5.864441195317e-1 3.787042999743e-1 5.799908564987e-1 3.955948599364e-1 5.503850363590e-1 2.925550963962e-1 5.208974196940e-1 5.027216386472e-2 6.113756488800e-2 6.408482025300e-2 5.173140876697e-2 5.334101366045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016102799622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957982695355e-1 5.076106788896e-1 4.452583706624e-1 7.564784649976e-1 4.795285019641e-1 5.066291879676e-1 1.911953613883e-1 4.732390041294e-1 4.670116315526e-2 3.392048641208e-2 6.983133675447e-3 2.592385360928e-2 4.683632323497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011878672602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932710108027e-1 5.088034955440e-1 4.621238455144e-1 7.600586602431e-1 4.593181473487e-1 4.961285484292e-1 1.874046529718e-1 4.835768859912e-1 4.831699370760e-2 3.083112910246e-2 7.668098210492e-3 2.878452492161e-2 4.559267981482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995155885229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783741573561e-1 5.189276183722e-1 4.406306860398e-1 7.521517346612e-1 4.534927431824e-1 5.030613504545e-1 1.777058142610e-1 5.056821752284e-1 4.595383196894e-2 3.306862698984e-2 2.916587891031e-3 3.409097808758e-2 4.909958073592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995832982381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799899334550e-1 5.174935104119e-1 4.411649103969e-1 7.540401412121e-1 4.603295496691e-1 5.021900288194e-1 1.790226173591e-1 4.983324994252e-1 4.552530773431e-2 3.328136589656e-2 3.877525852363e-3 3.236174972418e-2 4.822384242527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015046596564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002979660368e-1 5.071518420813e-1 4.618375002699e-1 7.517482988337e-1 4.612321113229e-1 5.082003457892e-1 1.841920728410e-1 4.778655668936e-1 4.968659383684e-2 3.519155344522e-2 5.557813780300e-3 2.722950026937e-2 4.485543116336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039172210699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114173728086e-1 5.037843343147e-1 4.802843926052e-1 7.607386739067e-1 4.995583963147e-1 4.877757382014e-1 1.863748000974e-1 4.489048968443e-1 4.826517128938e-2 2.887287163348e-2 1.311070938575e-2 2.448912491135e-2 4.559572838591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974415766074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977022647976e-1 5.870750540037e-1 4.196653980104e-1 5.489055431106e-1 3.969926557401e-1 5.054006622567e-1 2.885462748279e-1 5.546215069700e-1 4.970853083399e-2 4.252321294271e-2 7.156943065284e-2 6.402656226774e-2 4.767866965959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997065680127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973663380654e-1 5.829874951589e-1 3.758180716148e-1 6.083346762029e-1 4.070908024186e-1 5.115834810834e-1 2.882307848492e-1 5.402802727883e-1 6.117543446530e-2 6.642410368591e-2 5.018270648434e-2 5.761099312226e-2 4.998052018771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023974551703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015588566337e-1 5.057555794383e-1 4.598803951727e-1 7.601386052907e-1 4.552240735394e-1 5.067265779110e-1 1.780456466970e-1 4.917415941606e-1 4.953289862079e-2 3.460445786934e-2 3.289166192981e-3 3.003684020100e-2 4.743985997546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990956912412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004020412685e-1 5.801355793830e-1 4.084733067382e-1 5.949614240026e-1 3.767585910977e-1 5.324828570930e-1 2.967177714087e-1 5.221532252353e-1 5.277700079177e-2 5.462194439464e-2 5.746274018431e-2 6.026694248007e-2 5.374348833407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980126523394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903291021502e-1 5.874831501333e-1 3.824260998803e-1 5.543330308135e-1 4.237878866418e-1 5.428659549832e-1 3.063006241314e-1 5.075525693678e-1 4.654473176141e-2 6.498186510688e-2 6.882084565826e-2 5.083404426116e-2 5.386661850498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019938363156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009604462731e-1 5.050609485955e-1 4.620985413974e-1 7.689930648446e-1 4.531312804548e-1 4.797532526740e-1 1.775351208532e-1 5.098102195122e-1 4.634714871173e-2 2.702909223457e-2 4.868171067206e-3 3.523225333066e-2 4.911882320751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994907232854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796296583385e-1 5.169336956092e-1 4.573775963899e-1 7.534196372377e-1 4.418473607451e-1 4.943912207907e-1 1.806642168050e-1 5.059543736896e-1 4.749419564512e-2 3.060427424848e-2 3.672500572288e-3 3.643884040378e-2 4.647966237900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978117544582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892010717706e-1 5.893355144335e-1 3.905978730574e-1 5.545891754549e-1 4.193856755377e-1 5.455429680196e-1 2.954652141842e-1 5.157268782595e-1 4.684971502675e-2 6.016029235730e-2 6.945057657870e-2 4.942607307135e-2 5.238651683032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999018056872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027104637420e-1 5.784653496956e-1 3.980727643522e-1 6.038310791797e-1 3.959051931197e-1 5.331074276215e-1 2.922201682274e-1 5.123587154965e-1 5.215647101253e-2 5.888809885998e-2 5.574159831756e-2 5.940167937970e-2 5.615904786778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018857516336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022749534261e-1 5.034856080430e-1 4.899446646342e-1 7.562960697153e-1 4.508262921582e-1 4.532817006405e-1 1.892363087127e-1 5.129923949639e-1 4.532276888861e-2 2.503031757293e-2 7.258857170506e-3 3.521673170507e-2 4.769084870465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995297494154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850374703315e-1 5.154942466695e-1 4.526850053996e-1 7.524154299213e-1 4.490910107304e-1 4.946455866061e-1 1.795277952936e-1 5.036654647541e-1 4.668887538175e-2 3.169175604122e-2 3.879337492511e-3 3.354952011585e-2 4.692599541636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973640604978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.850147675189e-1 5.925237215939e-1 4.029558722169e-1 5.565429785718e-1 3.929559644999e-1 5.401955914251e-1 2.978530092478e-1 5.274183140461e-1 4.829885637356e-2 5.724829198938e-2 6.843139623705e-2 5.326784580415e-2 5.093399545332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027638163581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017464259916e-1 5.084114528214e-1 4.336301776912e-1 7.722496559907e-1 5.069683334839e-1 5.202372957510e-1 1.736494104871e-1 4.507815778071e-1 4.894878531574e-2 3.217444272653e-2 9.355434790065e-3 2.314429504875e-2 4.634087567535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995162778149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780812774114e-1 5.178095251146e-1 4.560752471801e-1 7.460515644476e-1 4.396503281245e-1 5.063757123319e-1 1.856958317948e-1 4.988653231567e-1 4.986840036297e-2 3.599097591157e-2 3.016850262569e-3 3.236192518688e-2 4.531981686365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990075672480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779829727641e-1 5.187443325360e-1 4.488430840378e-1 7.514794859403e-1 4.434743694678e-1 5.030925172933e-1 1.778811784645e-1 5.051925180673e-1 4.755450108381e-2 3.307213774497e-2 3.130874385344e-3 3.318065768462e-2 4.644704300978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035636363392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191496674099e-1 4.964805914129e-1 4.789619246643e-1 7.467332539438e-1 4.850974446695e-1 4.828890573927e-1 2.038977838361e-1 4.631429117687e-1 4.770414008687e-2 2.572411067990e-2 1.381725917114e-2 2.766092647476e-2 4.437729188106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985042219235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.827014622057e-1 5.884358605876e-1 3.892600349202e-1 5.866347925924e-1 3.941797777117e-1 5.368728562513e-1 3.026836989278e-1 5.154118165120e-1 5.068096846330e-2 6.286430498638e-2 5.797615627431e-2 5.952211133085e-2 5.781837847169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021937474514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049110170881e-1 5.033139277604e-1 4.722197180992e-1 7.629599984543e-1 4.586664954155e-1 4.697760979777e-1 1.826974576522e-1 5.054726667353e-1 4.588999551115e-2 2.679982715470e-2 5.582545094879e-3 3.502141783135e-2 4.862630973893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017009611060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992814007345e-1 5.052015089054e-1 4.681529263722e-1 7.526564048820e-1 4.483938161435e-1 4.914973198661e-1 1.945085196273e-1 4.952636877959e-1 4.787495704887e-2 3.043526706363e-2 6.613044972273e-3 3.141100876743e-2 4.571974888099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011501461717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924915647521e-1 5.091137319860e-1 4.615969109590e-1 7.521038707823e-1 4.490320140452e-1 4.925455975346e-1 1.970185007106e-1 4.942090277439e-1 4.788038589197e-2 3.033889549474e-2 7.830388078737e-3 3.130408226118e-2 4.603649147706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993144105785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997191617131e-1 5.789194075965e-1 4.073110648003e-1 5.803500708616e-1 4.006769580998e-1 4.718631244993e-1 3.028532425658e-1 5.638677482508e-1 5.288377840039e-2 4.813082763502e-2 6.838366838054e-2 6.689708553715e-2 5.128796744504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995710036013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.060963418174e-1 5.761634905524e-1 3.965625580407e-1 6.050754459776e-1 4.086509859120e-1 4.721532700012e-1 2.941659823008e-1 5.523595578747e-1 5.624545410344e-2 5.479884562206e-2 5.959174724199e-2 6.271636272664e-2 5.112999384211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008786423523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931623642657e-1 5.090312291464e-1 4.588768982585e-1 7.519839059720e-1 4.465378142109e-1 4.971364980282e-1 1.948426206866e-1 4.932224780689e-1 4.840142661769e-2 3.239518601696e-2 6.337610677525e-3 3.108415985140e-2 4.577423172255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013892579078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883625767344e-1 5.134993587933e-1 4.680048518436e-1 7.548106085598e-1 4.444214988147e-1 4.781780473347e-1 1.843821860945e-1 5.200823267609e-1 4.593707792922e-2 2.599736115074e-2 5.413873124499e-3 3.577762648548e-2 4.902518545232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998492367862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765899813897e-1 5.199158190715e-1 4.328831993891e-1 7.551464497042e-1 4.492061824366e-1 5.106341083995e-1 1.804002742609e-1 5.061340705672e-1 4.714015736737e-2 3.391253810196e-2 2.997524950813e-3 3.503512531308e-2 4.849693691007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995256426816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766029323043e-1 5.200731393758e-1 4.484332831084e-1 7.530293918666e-1 4.440095368389e-1 4.981789883670e-1 1.805276055233e-1 5.074906636787e-1 4.653128781954e-2 3.361717980987e-2 3.558335535881e-3 3.476884566146e-2 4.843523692627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017261700864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969158262528e-1 5.069598310523e-1 4.650626421335e-1 7.627640879998e-1 4.470422219577e-1 4.801789046296e-1 1.821853688642e-1 5.145767060885e-1 4.605138197744e-2 2.674659100960e-2 5.199717621719e-3 3.488336597790e-2 4.869505529853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994552479606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772400709391e-1 5.198372420067e-1 4.465906566425e-1 7.530173476586e-1 4.439606631184e-1 5.070059332537e-1 1.776307013107e-1 5.043653371324e-1 4.824900364972e-2 3.407341333918e-2 2.448092337344e-3 3.331300780635e-2 4.682101041129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993413976032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762759621766e-1 5.195837159983e-1 4.459260797497e-1 7.514191865998e-1 4.385919716342e-1 5.036614443659e-1 1.801975302207e-1 5.127339710903e-1 4.753752779488e-2 3.332851338341e-2 2.792281228807e-3 3.386573658922e-2 4.750005520029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997656649283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785149128517e-1 5.177472024057e-1 4.480748644876e-1 7.609428300650e-1 4.447573978577e-1 5.020408545542e-1 1.755800864474e-1 5.054547081445e-1 4.696222346302e-2 3.316981106374e-2 2.356971717422e-3 3.468459393673e-2 4.737019228800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997331907876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811796981799e-1 5.171483226846e-1 4.449935406285e-1 7.619051295074e-1 4.431662560894e-1 5.063142267564e-1 1.710759959109e-1 5.080398344077e-1 4.684227485724e-2 3.273540780439e-2 1.681823256795e-3 3.433615548180e-2 4.791324231090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020440437911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998952544811e-1 5.053010469281e-1 4.672515333185e-1 7.608460540819e-1 4.606017428831e-1 5.007470120249e-1 1.819411140240e-1 4.799342220456e-1 4.954138013375e-2 3.490238920057e-2 5.728980285540e-3 2.838390290392e-2 4.536580560008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993621360165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775893066234e-1 5.181114259673e-1 4.358591884505e-1 7.520096647498e-1 4.566649455061e-1 5.120240777049e-1 1.816854149493e-1 4.952162341712e-1 4.702990944150e-2 3.591242411066e-2 3.364926511212e-3 3.097486704294e-2 4.717897493596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017742898814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000088266764e-1 5.052860279642e-1 4.539571394669e-1 7.495884987103e-1 4.843589842918e-1 5.063208493929e-1 1.922748502563e-1 4.648903602983e-1 4.748456512816e-2 3.310959892822e-2 7.501175024271e-3 2.727028230708e-2 4.569174036894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997232350826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018777134624e-1 5.796860006312e-1 3.879941308888e-1 6.101195604716e-1 3.962652046851e-1 5.093445914132e-1 2.919322248180e-1 5.384504744515e-1 6.080478819291e-2 6.537181251136e-2 5.186759384712e-2 5.325737762909e-2 5.026087782388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014693151643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949933953712e-1 5.098213384609e-1 4.627470180346e-1 7.498551139278e-1 4.650318463707e-1 5.011759579959e-1 1.877025178533e-1 4.813519239465e-1 4.785581750574e-2 3.377676342325e-2 6.748694031559e-3 2.720265426991e-2 4.643011045171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984116280878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936690822431e-1 5.839242639861e-1 4.083158231482e-1 5.764020319709e-1 3.983200979328e-1 5.042814552812e-1 2.919741018246e-1 5.476865172644e-1 5.433166725791e-2 5.334736858504e-2 6.282191082120e-2 6.210051932511e-2 4.694144123722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995919644688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058389482635e-1 5.779494797743e-1 4.139457629392e-1 5.919165700508e-1 3.962883019018e-1 5.028020426227e-1 2.912707748670e-1 5.376318122121e-1 5.587845067365e-2 5.716692679059e-2 6.045327260295e-2 5.710765647627e-2 4.766964551291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017902781828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014214746265e-1 5.038176210025e-1 4.612195093890e-1 7.498009774089e-1 4.869695831935e-1 4.984457677516e-1 1.943342964593e-1 4.616628379757e-1 4.698509975355e-2 3.182462042590e-2 8.632265167851e-3 2.752588980121e-2 4.526283887266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993993049424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833171389422e-1 5.163315850825e-1 4.509171395059e-1 7.573173803585e-1 4.445547755136e-1 5.004875279839e-1 1.744707010129e-1 5.060533675677e-1 4.714812467349e-2 3.121867060998e-2 2.799850783895e-3 3.230279831842e-2 4.707398907088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993439945634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792352180942e-1 5.179014584111e-1 4.378109035318e-1 7.522202085999e-1 4.513824032987e-1 5.067263480550e-1 1.812250304982e-1 5.033210783723e-1 4.606089992767e-2 3.293089418813e-2 3.296068243910e-3 3.282203815095e-2 4.850739626239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994821318241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811088788857e-1 5.178894274553e-1 4.421051670758e-1 7.524585262210e-1 4.547368208295e-1 5.030647074939e-1 1.779693804153e-1 5.017175892739e-1 4.575352029286e-2 3.320110284303e-2 3.304465526278e-3 3.272863041073e-2 4.878310151743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994516889528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798428096961e-1 5.177866719599e-1 4.496232976702e-1 7.556554560972e-1 4.443885944867e-1 5.053357312752e-1 1.765139175871e-1 5.011949012704e-1 4.811122661554e-2 3.362847682118e-2 2.691232651951e-3 3.323061173689e-2 4.651396165955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994408989992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836737051222e-1 5.159876227519e-1 4.503010617914e-1 7.605915359293e-1 4.456900157911e-1 4.974898611359e-1 1.727331693935e-1 5.067090856926e-1 4.655561628206e-2 3.200496816308e-2 2.382045736082e-3 3.263529196723e-2 4.765501023591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995453258572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820968446662e-1 5.167917182867e-1 4.453503210862e-1 7.603760993230e-1 4.492577365375e-1 5.062875333247e-1 1.720637203083e-1 5.023437598989e-1 4.751830482728e-2 3.230567384811e-2 1.853361141742e-3 3.207876375480e-2 4.712942156856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994939572429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804818894898e-1 5.170083543525e-1 4.492065723407e-1 7.576224448901e-1 4.468590410165e-1 5.024692901918e-1 1.766304018974e-1 5.013277175714e-1 4.772876956593e-2 3.294142038208e-2 2.425074742677e-3 3.361873820998e-2 4.661985777790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018466396947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990196952755e-1 5.072799892470e-1 4.781858116682e-1 7.577280963490e-1 4.506433986338e-1 4.669569670875e-1 1.831743164786e-1 5.135769934625e-1 4.541467020200e-2 2.541602498394e-2 5.519594265816e-3 3.655309207461e-2 4.899774721827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997161681098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784892140922e-1 5.183965311808e-1 4.453099461514e-1 7.544685146868e-1 4.480261856221e-1 5.061898603783e-1 1.788353025395e-1 5.028458567241e-1 4.815766880392e-2 3.349916111487e-2 2.710547944829e-3 3.371317747741e-2 4.651971438225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995518611931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816467541355e-1 5.166877319052e-1 4.499842279716e-1 7.591129719200e-1 4.432673855862e-1 5.023150404753e-1 1.751175023913e-1 5.035817631976e-1 4.800844346400e-2 3.374106375984e-2 2.404705791246e-3 3.307346226198e-2 4.657755907081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019611137246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988490159622e-1 5.070567561657e-1 4.506228051630e-1 7.602281346879e-1 4.814355126524e-1 5.021541313171e-1 1.830305834244e-1 4.747441464518e-1 4.741206767804e-2 3.359930319222e-2 5.737226714036e-3 2.780200369181e-2 4.693945014563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992955168673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981274471009e-1 5.836480677109e-1 3.914976310064e-1 5.880093161926e-1 4.076683973145e-1 5.382135352821e-1 2.906998311821e-1 5.120181674649e-1 4.935489307272e-2 6.254372546247e-2 5.986947967684e-2 5.642370319920e-2 5.488097400782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996608440923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761940975965e-1 5.192574691984e-1 4.498848838641e-1 7.569932716255e-1 4.431244195309e-1 4.990152990744e-1 1.805320343721e-1 5.055280891029e-1 4.753933546587e-2 3.377593568016e-2 2.579161272740e-3 3.513073788777e-2 4.705370625128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008151920624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884480261916e-1 5.140410341305e-1 4.692066008260e-1 7.567048956416e-1 4.420970977026e-1 4.721511633775e-1 1.818081972726e-1 5.220664932013e-1 4.592059524688e-2 2.555213051220e-2 5.503554332458e-3 3.540369623399e-2 4.924843595525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974491438679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937166153925e-1 5.879224201322e-1 3.942849863132e-1 5.809359430013e-1 3.852255308081e-1 5.468443619711e-1 2.809313194493e-1 5.265324540651e-1 5.045521715582e-2 5.660835560409e-2 6.198117095530e-2 5.743844969804e-2 5.161461413262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036575601228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157204093362e-1 4.977689143782e-1 4.748695880413e-1 7.714780521026e-1 4.714867682845e-1 4.700427355282e-1 1.803599252112e-1 4.948585805090e-1 4.627004584900e-2 2.683030569258e-2 8.980482877760e-3 2.946609672626e-2 4.844369669081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020854195759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955566178049e-1 5.087821753703e-1 4.476873574281e-1 7.689460661334e-1 4.680462420716e-1 5.007713464943e-1 1.752051821989e-1 4.902842754327e-1 4.730894446114e-2 3.619937257164e-2 4.883338631418e-3 2.927965362599e-2 4.790362353426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006213783796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830412567660e-1 5.139276790983e-1 4.443660332979e-1 7.744033421454e-1 4.540407926676e-1 4.995388198312e-1 1.717449475635e-1 4.992963923361e-1 4.663514457503e-2 3.432246559360e-2 1.643073491095e-3 3.558702220151e-2 4.766681422904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999886300530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794707932910e-1 5.166315426306e-1 4.477219085477e-1 7.531778060134e-1 4.545885140059e-1 4.982209095180e-1 1.825600169260e-1 4.995736302581e-1 4.665090195233e-2 3.511398735268e-2 2.923838892413e-3 3.576382532058e-2 4.748862582141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992628520380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778985961258e-1 5.195426081265e-1 4.463032990645e-1 7.516556782655e-1 4.439945957840e-1 5.081455670501e-1 1.789752442277e-1 5.004423231151e-1 4.913210552144e-2 3.374375464123e-2 2.484626002362e-3 3.417634226806e-2 4.613378018758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985286525501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903405536312e-1 5.863480923594e-1 3.845711490944e-1 5.907096933611e-1 3.937240232604e-1 5.468232575502e-1 2.898250534209e-1 5.202181037225e-1 5.029900910451e-2 6.211156002083e-2 5.951197756080e-2 5.576941651937e-2 5.503463589505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980783880720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954134817963e-1 5.853413256564e-1 3.949437941132e-1 5.809768339902e-1 3.922376440724e-1 5.435751428571e-1 2.888523100840e-1 5.198695468526e-1 5.048829498956e-2 5.791563585996e-2 6.369236567281e-2 5.595671932122e-2 5.152078545425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014247486069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931577599092e-1 5.108800511325e-1 4.763578455227e-1 7.590491157486e-1 4.467792853312e-1 4.658916655600e-1 1.832821779824e-1 5.179342981154e-1 4.588338753793e-2 2.513164507416e-2 5.926590359629e-3 3.527067160926e-2 4.870299218598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996556729514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803655728752e-1 5.172692208954e-1 4.480482845266e-1 7.555110863242e-1 4.477662231256e-1 5.029490568524e-1 1.780244941296e-1 5.028024146271e-1 4.779658371011e-2 3.310327622350e-2 2.517836323811e-3 3.375536661507e-2 4.664731328540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997274593134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793168274301e-1 5.185201092966e-1 4.415003621321e-1 7.568775953455e-1 4.444668078146e-1 5.078801337696e-1 1.760868594740e-1 5.087705295404e-1 4.716981864902e-2 3.294474002236e-2 2.055258597169e-3 3.333772426467e-2 4.834782679783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011471485576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920701523089e-1 5.106799624554e-1 4.433184622817e-1 7.533376299855e-1 4.745894743768e-1 5.106841320281e-1 1.847702036451e-1 4.809500036401e-1 4.770469062509e-2 3.320280477792e-2 5.673631661402e-3 2.768923769406e-2 4.680110009584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995060326256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800235000975e-1 5.178615064957e-1 4.504024387254e-1 7.546869940126e-1 4.409483414940e-1 5.060796265216e-1 1.768091463442e-1 5.039644955794e-1 4.834397761515e-2 3.341794116850e-2 2.684408401149e-3 3.334769471623e-2 4.649025508429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994256407551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836206463295e-1 5.167597273836e-1 4.424098516259e-1 7.502422483694e-1 4.568923502051e-1 5.010561817305e-1 1.800922940547e-1 4.999919518320e-1 4.542663976024e-2 3.288685573774e-2 3.881128624615e-3 3.244464542341e-2 4.855188647412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976611150967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942177765983e-1 5.862071959516e-1 4.318919286537e-1 5.481767076526e-1 3.880780472050e-1 4.957790957325e-1 2.970463303135e-1 5.581499167184e-1 4.999398309033e-2 4.344621017085e-2 7.253529419155e-2 6.453397586862e-2 4.655468882037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018013838404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927156528884e-1 5.120450599700e-1 4.662503234947e-1 7.553575070180e-1 4.693816697015e-1 4.962265133898e-1 1.844649064173e-1 4.799561029317e-1 4.745771824400e-2 3.223710969590e-2 7.269077655847e-3 2.781082302686e-2 4.684137397009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998443409503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775486584533e-1 5.193999325141e-1 4.461090102259e-1 7.588983777659e-1 4.444726667019e-1 5.051018715409e-1 1.756658796933e-1 5.070286882493e-1 4.769187513470e-2 3.423487301238e-2 2.085005543982e-3 3.264219761893e-2 4.756437304899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002005104053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817001169288e-1 5.153564975624e-1 4.531454086150e-1 7.613035497081e-1 4.430560555535e-1 5.000799884946e-1 1.799562384948e-1 5.029514920938e-1 4.773071046587e-2 3.421011989064e-2 3.165511827099e-3 3.311351293348e-2 4.623590148494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995407180236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790547854368e-1 5.175899421465e-1 4.424366006313e-1 7.534255687492e-1 4.537187552892e-1 5.060691017554e-1 1.805613221458e-1 4.970935621120e-1 4.736290486255e-2 3.524651473510e-2 3.306885629642e-3 3.265865442182e-2 4.688258232036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019869919660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965212593472e-1 5.068800201185e-1 4.637164917102e-1 7.701800841770e-1 4.508100751979e-1 5.025375206541e-1 1.776514801837e-1 4.882772104552e-1 4.957081883933e-2 3.338935529471e-2 5.522727379156e-3 2.900272548692e-2 4.581015081578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002204712494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829948672978e-1 5.160297092034e-1 4.533570823655e-1 7.632124808530e-1 4.408328230579e-1 5.062321306207e-1 1.716648619707e-1 5.019273252291e-1 4.948016163915e-2 3.668143328628e-2 1.684678156612e-3 3.265411444636e-2 4.545304436796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997400704747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766673263232e-1 5.191709917508e-1 4.490671971823e-1 7.565990033517e-1 4.479117518398e-1 4.989700631561e-1 1.773151031290e-1 5.064186347294e-1 4.665850357585e-2 3.503334917850e-2 2.826247989813e-3 3.299603752746e-2 4.776649501281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016014391627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924805331704e-1 5.107003342153e-1 4.470143220031e-1 7.580850258465e-1 4.794840531085e-1 5.075297328789e-1 1.825264134349e-1 4.767007002007e-1 4.774249278553e-2 3.384613411198e-2 5.848207390911e-3 2.701160712840e-2 4.704483535216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999124623958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817814417168e-1 5.169278709197e-1 4.453226366694e-1 7.634583722175e-1 4.499891008340e-1 5.016763411682e-1 1.733017999275e-1 5.031635253575e-1 4.669416751630e-2 3.344343328913e-2 1.886894691287e-3 3.339727895376e-2 4.808176069738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997948425825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832545190235e-1 5.152915405628e-1 4.436338253727e-1 7.639029307927e-1 4.518018191267e-1 5.025689488369e-1 1.727128596203e-1 5.025073525099e-1 4.665984954530e-2 3.297662412389e-2 2.245635228620e-3 3.299096572386e-2 4.740155535777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998083589396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802393020957e-1 5.171224326160e-1 4.468614383897e-1 7.544982232676e-1 4.427321035549e-1 5.037978936254e-1 1.803251699959e-1 5.086100159324e-1 4.750336646220e-2 3.176581947089e-2 2.925801479430e-3 3.453442490248e-2 4.716759760371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987239215357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934882295922e-1 5.855713933004e-1 3.972236711294e-1 5.943350207103e-1 3.826855811068e-1 5.406211269769e-1 2.876489477517e-1 5.233869187360e-1 5.145389104108e-2 5.872345383104e-2 5.769142957391e-2 6.034288236258e-2 5.406666924471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975045792632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945754405469e-1 5.863088561524e-1 3.787174343201e-1 5.796204183922e-1 4.019515535449e-1 5.515895692547e-1 2.838169474900e-1 5.216265925893e-1 4.835601912586e-2 6.106931945011e-2 6.402503371201e-2 5.069857347117e-2 5.269003458211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014883414762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917823162885e-1 5.103343814660e-1 4.616829988336e-1 7.682558887017e-1 4.488707316844e-1 4.804255585652e-1 1.760986456578e-1 5.165754071458e-1 4.645146584711e-2 2.645653501550e-2 4.140439394341e-3 3.435807604290e-2 4.945097011865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996122127524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767633031310e-1 5.189262596578e-1 4.521495562663e-1 7.523066618687e-1 4.427590376905e-1 4.983957696557e-1 1.804248360058e-1 5.078658405504e-1 4.734226287059e-2 3.476695729897e-2 2.877007816128e-3 3.459212797500e-2 4.695250673697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021937759974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995455355117e-1 5.064437740700e-1 4.616406699158e-1 7.656269572042e-1 4.569002014541e-1 4.801534946425e-1 1.767213099702e-1 5.112299597265e-1 4.624875505659e-2 2.674722850911e-2 3.807669014418e-3 3.693847071054e-2 4.993373418841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016087321324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963965371070e-1 5.085749594109e-1 4.424326670561e-1 7.662142561156e-1 4.682938465786e-1 5.110531764074e-1 1.757118262147e-1 4.851076943499e-1 4.884276031516e-2 3.350528938412e-2 3.504346847406e-3 2.941576506153e-2 4.703419647600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997962597903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790522497483e-1 5.176093943072e-1 4.500185032239e-1 7.616509865289e-1 4.399845386518e-1 5.049176198864e-1 1.761676816911e-1 5.045740788802e-1 4.848368871173e-2 3.431359928104e-2 2.172631942906e-3 3.287635072853e-2 4.614127432132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997804680909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786452672952e-1 5.180046560408e-1 4.405571468019e-1 7.626840279630e-1 4.477551563976e-1 5.053550643442e-1 1.724901171854e-1 5.083424460805e-1 4.680443847009e-2 3.462160453551e-2 1.692565119069e-3 3.271629781737e-2 4.813589285857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985722904844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865292922075e-1 5.865450974785e-1 4.010622793159e-1 5.878572777591e-1 3.841862971471e-1 5.356946396014e-1 2.978757862646e-1 5.207343842085e-1 5.170647957673e-2 5.981637389279e-2 5.946953164079e-2 6.007392776122e-2 5.417153798957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013986742280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965757524394e-1 5.078121395540e-1 4.508424032722e-1 7.546531803778e-1 4.666440021649e-1 5.031008840522e-1 1.841084268361e-1 4.875479187862e-1 4.750992002954e-2 3.303471766316e-2 5.189254135526e-3 2.943128606752e-2 4.753685690130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992666876112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768615750341e-1 5.197300525587e-1 4.421405267993e-1 7.536995277382e-1 4.441086840465e-1 5.084852931200e-1 1.784285134510e-1 5.058581993068e-1 4.804148604710e-2 3.328447482033e-2 2.540649543653e-3 3.269737611851e-2 4.679051752805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993042240815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766107768530e-1 5.187413113309e-1 4.509702451866e-1 7.532035128839e-1 4.359481179472e-1 5.012112266421e-1 1.807790517923e-1 5.122915138064e-1 4.782015937713e-2 3.233648255580e-2 2.787743467301e-3 3.351403539652e-2 4.682806357615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017424670551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974513925270e-1 5.075181514460e-1 4.466303301566e-1 7.531276848735e-1 4.810145804057e-1 5.067273623617e-1 1.884824866478e-1 4.751569625176e-1 4.717560107462e-2 3.368635839729e-2 6.994130414103e-3 2.656385675665e-2 4.689577297280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977613375322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894519003390e-1 5.865229315638e-1 3.833938276263e-1 5.698140040552e-1 4.093843609719e-1 5.478313571788e-1 2.972647621094e-1 5.144226204632e-1 4.847724673133e-2 6.143608696753e-2 6.630067305771e-2 5.157461367232e-2 5.173899058564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015058217702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929692290202e-1 5.103334088641e-1 4.640317021097e-1 7.601818958204e-1 4.454984036094e-1 4.813073943478e-1 1.791836692452e-1 5.193818186272e-1 4.654824802707e-2 2.633777488250e-2 4.767676605127e-3 3.562117910809e-2 4.889581743532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997304725520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792187874492e-1 5.184594182954e-1 4.428834029939e-1 7.560694895056e-1 4.417656028239e-1 5.071017619631e-1 1.793921093012e-1 5.058971478821e-1 4.820037073617e-2 3.327091808661e-2 2.835458094305e-3 3.504070052731e-2 4.716955786084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994266568201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791658213473e-1 5.183187637440e-1 4.452724238176e-1 7.601404486574e-1 4.487496329510e-1 5.059892361508e-1 1.726387668687e-1 5.027651613113e-1 4.742018031128e-2 3.228529899263e-2 1.992780353320e-3 3.242779697188e-2 4.710025672418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999758914311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820912363261e-1 5.164497278072e-1 4.512951061018e-1 7.560317081520e-1 4.479442229783e-1 4.981164337136e-1 1.800981927233e-1 5.042508198142e-1 4.658488468199e-2 3.231266243606e-2 3.325466200090e-3 3.352796209497e-2 4.773049128165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999338687297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828405717004e-1 5.155330811120e-1 4.548335776018e-1 7.545141873161e-1 4.437920608132e-1 4.945230396253e-1 1.808401003896e-1 5.070859424592e-1 4.716036435249e-2 3.210437978687e-2 3.947023425181e-3 3.512952612730e-2 4.703483258715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017704196774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990470774532e-1 5.060114022570e-1 4.883750432430e-1 7.450169305962e-1 4.499250928038e-1 4.558585580984e-1 1.955347318951e-1 5.165850120260e-1 4.484949983311e-2 2.443120677810e-2 8.155060297489e-3 3.613350464523e-2 4.778107684705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992293583681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804222261020e-1 5.178448118521e-1 4.409973697536e-1 7.510400420123e-1 4.488583347822e-1 5.030428829476e-1 1.787880308151e-1 5.064892885279e-1 4.592098783726e-2 3.262515480982e-2 2.802088830443e-3 3.438713637161e-2 4.907522903883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995455520941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815272299416e-1 5.171973727492e-1 4.500484095771e-1 7.609568497866e-1 4.440390689554e-1 5.024690309659e-1 1.720440819833e-1 5.055579862978e-1 4.763166587639e-2 3.189005679758e-2 2.222451992241e-3 3.296088106304e-2 4.691043495512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997840219231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832466162110e-1 5.151503080148e-1 4.548645847478e-1 7.559752473503e-1 4.483728264452e-1 4.965442314318e-1 1.799431755285e-1 5.004914216360e-1 4.742246212622e-2 3.143068963772e-2 3.924448417217e-3 3.430663356921e-2 4.616757411533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997135833259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832596991146e-1 5.158098277128e-1 4.485895828061e-1 7.558135265314e-1 4.472155718665e-1 4.995823715977e-1 1.791716326268e-1 5.056754681325e-1 4.681288177552e-2 3.094590436826e-2 3.825733368512e-3 3.324379147928e-2 4.718984187856e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998330318235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215237299342e0 4.003636558541e-1 1.176812933958e0 1.140328403280e0 1.872043914595e0 1.402270658734e-1 7.542935780376e-2 -6.984320879377e-2 5.279819332938e-3 1.666519099174e-2 1.257177751620e-2 9.569608031289e-3 3.644500449634e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994432444409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218075919044e0 3.984986808654e-1 1.696013572210e0 1.130295045206e0 1.355743162034e0 -1.514540173631e-2 7.425486970498e-2 8.927079337832e-2 4.044773021725e-3 1.118199132855e-2 1.260685491609e-2 1.472714400450e-2 4.865040431522e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980528868975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196587501635e0 4.111017304070e-1 1.696081108083e0 1.127598328374e0 1.338576563054e0 -1.128021615043e-2 7.656054121415e-2 9.744117269659e-2 3.906955808595e-3 1.143119387155e-2 1.287871701568e-2 1.505912090466e-2 4.586152061059e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991737140414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205743089028e0 4.055722064849e-1 1.162773855780e0 1.141624424376e0 1.873564167722e0 1.455443372443e-1 7.715385089313e-2 -6.818591382907e-2 5.069347595810e-3 1.727450904012e-2 1.243516175389e-2 9.785349509453e-3 3.382754815296e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996064805738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227379910508e0 3.939210709524e-1 1.696336399561e0 1.136731570225e0 1.347006057017e0 -1.521134581722e-2 7.499224687255e-2 8.788576505030e-2 3.991166482153e-3 1.107859907341e-2 1.251724060482e-2 1.468575274410e-2 4.750372465104e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988339607240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207429240858e0 4.043440927936e-1 1.691247864408e0 1.129580985438e0 1.347900402281e0 -1.120518285199e-2 7.596672709717e-2 9.510426102487e-2 4.195077506413e-3 1.124568212073e-2 1.287978871586e-2 1.481011479742e-2 4.840553051552e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997458779633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231177092347e0 3.922980611270e-1 1.172021375583e0 1.144175353934e0 1.867320329779e0 1.384070831665e-1 7.316304853133e-2 -6.786965483855e-2 5.072677676662e-3 1.612454311673e-2 1.269585182047e-2 9.020552513877e-3 3.852464875142e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990965502681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214153421521e0 4.029072646049e-1 1.661712737214e0 1.125630716299e0 1.387292225412e0 -5.041606004446e-3 7.661554107479e-2 7.973539417328e-2 3.783579869346e-3 1.144157843664e-2 1.254454308623e-2 1.541065534279e-2 4.779451651843e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950235752960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.158053131593e0 4.321522802151e-1 1.119919482311e0 1.113546659887e0 1.840465013909e0 1.911345138504e-1 8.793036670036e-2 -4.471253409420e-2 5.356268575184e-3 1.742528390045e-2 1.518422015326e-2 9.554145113732e-3 4.226920845361e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984240120229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204157857472e0 4.078073921172e-1 1.667870240907e0 1.129149024323e0 1.362952663410e0 -4.515904849767e-3 7.911960277327e-2 8.921921563137e-2 4.064879452821e-3 1.138812367593e-2 1.249578528345e-2 1.550650487981e-2 5.024735153394e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982297965088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206835996945e0 4.064584789619e-1 1.678316757580e0 1.120265210658e0 1.369584056562e0 -7.900496780040e-3 7.650223429760e-2 8.489378336191e-2 3.834429883197e-3 1.138184128083e-2 1.251650857046e-2 1.507247062794e-2 4.536693139439e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981047735891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199811651013e0 4.093148599944e-1 1.706282073076e0 1.115472819955e0 1.332677525814e0 -1.193182992137e-2 7.858517747345e-2 1.022770777945e-1 4.164403161920e-3 1.124643646862e-2 1.315407435030e-2 1.506109005010e-2 4.932376661119e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969690713926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186621056980e0 4.177211442744e-1 1.674259466632e0 1.118172390276e0 1.345021826701e0 -3.227434827493e-3 7.980422684471e-2 1.026899631836e-1 4.067504293371e-3 1.161377038710e-2 1.308826344468e-2 1.518539557295e-2 4.673140165450e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966078832692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176736518191e0 4.224330612388e-1 1.677807806079e0 1.113388032166e0 1.337889998876e0 -6.925644256375e-4 8.065760878145e-2 1.087176812084e-1 4.040631137930e-3 1.152304431710e-2 1.366992880329e-2 1.516562671842e-2 4.741459600009e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003230219951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235729677272e0 3.895742734099e-1 1.692791188083e0 1.149619494934e0 1.357349222344e0 -1.735696538213e-2 7.037620452158e-2 7.890769753600e-2 3.903417110240e-3 1.097849803297e-2 1.215221109584e-2 1.440324848620e-2 4.802052507049e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977646168081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198418539640e0 4.098819837038e-1 1.152549730520e0 1.127146041702e0 1.852301789119e0 1.614208757843e-1 8.087320056025e-2 -5.420611217961e-2 5.329922879891e-3 1.690054747436e-2 1.364774708406e-2 9.233946733987e-3 4.147955058883e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985239245758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210436925887e0 4.033799111391e-1 1.171684445618e0 1.130207156143e0 1.854064909664e0 1.523380270745e-1 7.597230422121e-2 -6.100988132365e-2 5.285803127451e-3 1.644097664473e-2 1.323150326625e-2 9.218657645798e-3 3.988506651160e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963479451368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172347490310e0 4.243511573807e-1 1.668598709763e0 1.127111173067e0 1.326092553699e0 3.200204887097e-3 8.092757326194e-2 1.112687346493e-1 4.264831987152e-3 1.160661268513e-2 1.368926955389e-2 1.515924719168e-2 4.861892931448e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.179702315753e-2" y3="-8.870671689581e-3" z3="1.970190976749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189262223063e0" y3="6.978464010948e-1" z3="-1.193131368641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154220868083e0" y3="2.143705082434e0" z3="-3.732352290413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.213579459558e-2" y3="2.893834255106e0" z3="2.696250125948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517831992417e0" y3="-1.171369261788e-3" z3="5.022865124706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270768966171e0" y3="6.821986343732e-1" z3="-2.474159437295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276707273400e0" y3="2.197103026895e0" z3="-1.879644380818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517319490790e0" y3="2.873189529178e0" z3="1.194183473793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952787058917e0" y3="2.057382261939e-2" z3="1.697500943674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711854773179e0" y3="7.233024347498e-1" z3="-3.927746901054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688239544378e0" y3="2.146617189022e0" z3="-4.594696908179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910659065650e0" y3="2.896017981945e0" z3="-2.381861209374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378096985592e0" y3="-1.140723378380e-2" z3="-4.300338959936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184318597122e0" y3="6.925633200235e-1" z3="-1.313990557200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216089338236e0" y3="2.144804206300e0" z3="-3.588054293744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403886996930e0" y3="2.875707584024e0" z3="4.672700568733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880702198155e0" y3="-1.534218791234e-2" z3="1.318231121277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652705532998e0" y3="6.876362802163e-1" z3="-2.075412443708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663502503681e0" y3="2.188604969760e0" z3="-6.735651872215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866543996407e0" y3="2.855151275003e0" z3="3.888305674124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252023848e1" y3="-7.477604815613e-3" z3="2.347909722982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106598981232e1" y3="7.036102765475e-1" z3="2.417423933589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106693585776e1" y3="2.142324806911e0" z3="3.669330829757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227568269039e1" y3="2.864056171736e0" z3="3.827748058794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471869168965e1" y3="1.657891434101e-2" z3="-4.923757838708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351622945560e1" y3="6.946517275624e-1" z3="1.043747274518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346892954792e1" y3="2.149977445252e0" z3="-7.056723303549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474034577260e1" y3="2.903441615014e0" z3="-1.586289607188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724061000172e1" y3="-2.571924984332e-2" z3="-3.759175414763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593321024000e1" y3="7.400204360802e-1" z3="-4.210458806546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599054329632e1" y3="2.170458819916e0" z3="-1.708401882479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719083059201e1" y3="2.839285765500e0" z3="-1.034474339444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969354696425e1" y3="2.781955555063e-2" z3="-2.336011743008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846653547428e1" y3="7.419176779625e-1" z3="-1.803896355983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842257460509e1" y3="2.119552788910e0" z3="-1.848300369935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965729969063e1" y3="2.881630666965e0" z3="-3.123059215398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.323550184719e-2" y3="4.242865452230e0" z3="3.195580774238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236836627302e0" y3="4.954511779609e0" z3="3.544370535885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230259028945e0" y3="6.381426020751e0" z3="5.305564552512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.645378730894e-3" y3="7.090691774232e0" z3="5.762066422148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496732877878e0" y3="4.273746690922e0" z3="3.512299175873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254200699836e0" y3="4.976404925819e0" z3="4.572598357327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245064629603e0" y3="6.374197539288e0" z3="5.481385685193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479634870204e0" y3="7.110771012398e0" z3="4.217751214721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937857772946e0" y3="4.287335945632e0" z3="1.798956667540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722013983508e0" y3="4.978541071518e0" z3="3.682402938741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732566717984e0" y3="6.401359759007e0" z3="3.449140496113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929295825893e0" y3="7.070730428926e0" z3="9.759287208844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389946291421e0" y3="4.239857698006e0" z3="2.684430148706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152965172231e0" y3="4.960992239633e0" z3="2.495540502880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165230973620e0" y3="6.383278387518e0" z3="1.925970869656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389850035079e0" y3="7.051460973747e0" z3="1.038609589313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844589803591e0" y3="4.256985892279e0" z3="5.544448536726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613748328082e0" y3="4.956386159961e0" z3="4.523875962409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609593727384e0" y3="6.363745341397e0" z3="3.331270659562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848221125816e0" y3="7.053866574138e0" z3="2.928338006083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229637231719e1" y3="4.259413148580e0" z3="5.245326618397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107175943475e1" y3="4.971901613618e0" z3="6.269266687345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105802161015e1" y3="6.393378309167e0" z3="5.047792581086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230656462684e1" y3="7.119001253488e0" z3="4.229195511117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475168803585e1" y3="4.309523271108e0" z3="2.270779096237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383673158e1" y3="4.986984604707e0" z3="4.507844866367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354339783034e1" y3="6.398807027145e0" z3="4.998962229422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477227173526e1" y3="7.100847375710e0" z3="3.875942374519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721792755003e1" y3="4.271846796668e0" z3="4.099220884293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598450490362e1" y3="4.992219073819e0" z3="1.776087204943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597656407680e1" y3="6.390500011201e0" z3="2.553746177092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718922737485e1" y3="7.131853283957e0" z3="-3.413809897976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967695124580e1" y3="4.272261138588e0" z3="1.274819080760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843538039571e1" y3="4.938131829294e0" z3="1.413962869840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848569711846e1" y3="6.384483640473e0" z3="-5.231925368903e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968957799729e1" y3="7.105467969766e0" z3="3.806373177065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.668363335291e-2" y3="8.490069539473e0" z3="4.167693865581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223728390860e0" y3="9.221187700287e0" z3="3.848996825514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225203587101e0" y3="1.065630199059e1" z3="2.619112611753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.974750261182e-2" y3="1.137746394556e1" z3="5.060844178359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456188408071e0" y3="8.476860743964e0" z3="2.274989135049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202029825848e0" y3="9.165146980653e0" z3="2.584756351744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218221110996e0" y3="1.063642281924e1" z3="-2.146709762449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489362924551e0" y3="1.135875124058e1" z3="-3.556816304733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896088180592e0" y3="8.455840444079e0" z3="-3.620726666189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629788638422e0" y3="9.202103206290e0" z3="-2.461946958812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684630142287e0" y3="1.065639251257e1" z3="-5.190427905744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914691773946e0" y3="1.133940983956e1" z3="7.763700959698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416406618151e0" y3="8.469906444050e0" z3="-2.447802174292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154728967564e0" y3="9.229442414393e0" z3="-4.221173291419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152531050847e0" y3="1.064818223438e1" z3="-4.541892348974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361169536885e0" y3="1.131623628556e1" z3="1.336276711431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838059232265e0" y3="8.450239360497e0" z3="-1.443625444741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619286234739e0" y3="9.221698674386e0" z3="3.068638313822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611117805508e0" y3="1.059310763687e1" z3="9.705307632283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857063516892e0" y3="1.131048788961e1" z3="1.271826881222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232396565829e1" y3="8.454841892974e0" z3="6.595729141653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111161247668e1" y3="9.187006401919e0" z3="-2.899854009271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108307785962e1" y3="1.064136307669e1" z3="-4.952537984314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228667573965e1" y3="1.134588384493e1" z3="2.191148325989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479602139990e1" y3="8.501032630791e0" z3="1.429681981892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356222874817e1" y3="9.126753531841e0" z3="-2.281254210504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354349547615e1" y3="1.068789884358e1" z3="-2.989219085869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478116619422e1" y3="1.138226508129e1" z3="-2.046698478916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721459118222e1" y3="8.561556543870e0" z3="2.221383316698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598953553268e1" y3="9.241918586907e0" z3="1.226314636164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599410095555e1" y3="1.066912179797e1" z3="2.925090298855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723153850966e1" y3="1.134502265730e1" z3="1.270343526147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966380676918e1" y3="8.513538347743e0" z3="3.963874768132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843009833336e1" y3="9.234073441279e0" z3="3.200791270585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843159448858e1" y3="1.065858542380e1" z3="3.011200526033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967558138285e1" y3="1.136624514118e1" z3="2.968198754333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.856592395993e-3" y3="1.275958581273e1" z3="-3.019140093914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201521107827e0" y3="1.350342022300e1" z3="1.420683559875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225655708342e0" y3="1.491163414741e1" z3="7.510633397367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.251298811494e-2" y3="1.564962864024e1" z3="-3.041511757115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493272969043e0" y3="1.275619716462e1" z3="3.258225584708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256698174354e0" y3="1.345507138675e1" z3="-3.021553923439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275350303486e0" y3="1.493393043538e1" z3="-3.469538061597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487784470112e0" y3="1.563321513714e1" z3="9.619949445661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909570960956e0" y3="1.275155002129e1" z3="2.529609488492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688929533819e0" y3="1.346750441301e1" z3="1.892720342583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680255358525e0" y3="1.490540563463e1" z3="2.418579281102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912857997694e0" y3="1.560257348701e1" z3="3.492689826843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369976454096e0" y3="1.273752817499e1" z3="3.031816319405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145824229845e0" y3="1.345442953786e1" z3="3.452920004593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150484753756e0" y3="1.487410346260e1" z3="3.568937105914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379077750202e0" y3="1.555011272833e1" z3="2.456431318228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847922150041e0" y3="1.272146679024e1" z3="2.198804726710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598464309313e0" y3="1.343919359052e1" z3="2.802709745862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582458984089e0" y3="1.484385294717e1" z3="2.107525221454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807058363573e0" y3="1.557532565763e1" z3="-1.427868071442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229578013658e1" y3="1.273730273870e1" z3="2.371905518848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106576388106e1" y3="1.341212569023e1" z3="2.219527530688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109389330711e1" y3="1.483297296537e1" z3="-8.675174700442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233465020649e1" y3="1.556683207834e1" z3="6.674004970590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473375376922e1" y3="1.277890152611e1" z3="1.529760784877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353020879831e1" y3="1.346626496140e1" z3="2.498895157521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352533564485e1" y3="1.490305975497e1" z3="2.325261446700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477306009340e1" y3="1.563582072741e1" z3="3.048889038914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726165710785e1" y3="1.278593902934e1" z3="-6.780297080862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597110352498e1" y3="1.353373297813e1" z3="-2.470806941386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599914504726e1" y3="1.494838808464e1" z3="3.222837214330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721958853197e1" y3="1.563114230334e1" z3="3.960063549783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968726284553e1" y3="1.279072204726e1" z3="2.739516853752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848231073939e1" y3="1.351368352389e1" z3="2.527973460420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846514827256e1" y3="1.491094782428e1" z3="3.385493050049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969362718269e1" y3="1.562087648316e1" z3="2.915806179767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.885226793753e-4" y3="1.711134565240e1" z3="-7.123846778410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231169437185e0" y3="1.778054677990e1" z3="3.247385794186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217356942562e0" y3="1.919244726563e1" z3="3.273156122794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.273439688584e-2" y3="1.988393714150e1" z3="2.386850812451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472641947538e0" y3="1.703360341325e1" z3="2.662517070101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268291018479e0" y3="1.777927484050e1" z3="1.987877034829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265561663747e0" y3="1.916379357779e1" z3="2.784146130196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505161939847e0" y3="1.987423964879e1" z3="2.679584696407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902013220694e0" y3="1.700773547106e1" z3="3.338198213739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705221408684e0" y3="1.773731247401e1" z3="3.847808982354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719679720033e0" y3="1.916667404286e1" z3="3.179836609705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945690220018e0" y3="1.988314548473e1" z3="1.990235325964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398068292601e0" y3="1.698063775138e1" z3="-7.596536536345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120785171128e0" y3="1.773180808540e1" z3="-1.007948544685e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160691801268e0" y3="1.917896258937e1" z3="1.679604651450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382274170956e0" y3="1.985396051736e1" z3="1.033762973007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846217133733e0" y3="1.703118958471e1" z3="5.056080431341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640096062553e0" y3="1.773313892315e1" z3="9.596569793271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629063591447e0" y3="1.913175267568e1" z3="1.152051804633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859739928695e0" y3="1.983439567087e1" z3="1.542932692812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229706313108e1" y3="1.698887166576e1" z3="-2.448111884349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725077932e1" y3="1.772037925693e1" z3="7.105490389544e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108037238792e1" y3="1.912342957223e1" z3="1.203678989879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231238737763e1" y3="1.984927400891e1" z3="1.409751056143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479231221830e1" y3="1.703402613032e1" z3="2.269414080790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358302373053e1" y3="1.774525521567e1" z3="-1.685253514649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354329182544e1" y3="1.918288664125e1" z3="5.661276411025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475521685302e1" y3="1.987805895350e1" z3="3.229687071609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722487865717e1" y3="1.704966194584e1" z3="4.382528528023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599940205142e1" y3="1.775009976633e1" z3="3.143745610249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600370803723e1" y3="1.916427599021e1" z3="1.076036451102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721499207030e1" y3="1.984353043915e1" z3="4.122160015221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968722858520e1" y3="1.705975591291e1" z3="3.763646144640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845217438933e1" y3="1.776706320196e1" z3="4.283128884287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844535523757e1" y3="1.917452001714e1" z3="2.692867829071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967264118647e1" y3="1.989573731141e1" z3="2.144394296197e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.357522946575e-1" y3="1.654799273797e1" z3="-1.431894698110e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676112438338e0" y3="1.730836198347e1" z3="-1.298234058707e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301205922064e1" y3="1.735403940441e1" z3="-1.457839833107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.372185580221e0" y3="1.417103015952e1" z3="-1.578625030512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042782055542e1" y3="1.512840059521e1" z3="-1.379000892139e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662826054030e1" y3="1.324460204573e1" z3="-1.299170060117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149109622059e0" y3="9.743736492150e0" z3="-1.352356981499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906653734927e0" y3="8.834468770232e0" z3="-1.589585278337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354503215585e1" y3="9.861130099727e0" z3="-1.473518469327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090730300834e0" y3="8.704873033592e0" z3="-1.543839891332e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043572428638e1" y3="8.687372306228e0" z3="-1.473985348391e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789008597939e1" y3="6.792284226621e0" z3="-1.265110973548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.777502347584e0" y3="2.633542735547e0" z3="-1.587191303015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538532273361e0" y3="2.633891383572e0" z3="-1.533851797836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394188867992e1" y3="2.618682856752e0" z3="-1.373457910958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282320704501e0" y3="1.469991239876e0" z3="-1.457444666910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777203517432e0" y3="1.522641043214e0" z3="-1.381443631142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656388078324e1" y3="2.586853764198e-1" z3="-1.626721795951e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0118,-.0089,.0197;-1.1893,.6978,-.1193;-1.1542,2.1437,-.3732;.0321,2.8938,.027;2.5178,-.0012,.0502;1.2708,.6822,-.2474;1.2767,2.1971,-.188;2.5173,2.8732,.1194;4.9528,.0206,.017;3.7119,.7233,-.0393;3.6882,2.1466,-.0459;4.9107,2.896,-.2382;7.3781,-.0114,-.043;6.1843,.6926,-.1314;6.2161,2.1448,-.3588;7.4039,2.8757,.0467;9.8807,-.0153,.1318;8.6527,.6876,-.2075;8.6635,2.1886,-.0674;9.8665,2.8552,.3888;12.3025,-.0075,.2348;11.066,.7036,.2417;11.0669,2.1423,.3669;12.2757,2.8641,.3828;14.7187,.0166,-.0492;13.5162,.6947,.1044;13.4689,2.15,-.0706;14.7403,2.9034,-.1586;17.2406,-.0257,-.3759;15.9332,.74,-.421;15.9905,2.1705,-.1708;17.1908,2.8393,-.1034;19.6935,.0278,-.0234;18.4665,.7419,-.1804;18.4226,2.1196,-.1848;19.6573,2.8816,-.3123;.0132,4.2429,.3196;-1.2368,4.9545,.3544;-1.2303,6.3814,.5306;.0016,7.0907,.5762;2.4967,4.2737,.3512;1.2542,4.9764,.4573;1.2451,6.3742,.5481;2.4796,7.1108,.4218;4.9379,4.2873,.1799;3.722,4.9785,.3682;3.7326,6.4014,.3449;4.9293,7.0707,.0976;7.3899,4.2399,.2684;6.153,4.961,.2496;6.1652,6.3833,.1926;7.3899,7.0515,.1039;9.8446,4.257,.5544;8.6137,4.9564,.4524;8.6096,6.3637,.3331;9.8482,7.0539,.2928;12.2964,4.2594,.5245;11.0718,4.9719,.6269;11.058,6.3934,.5048;12.3066,7.119,.4229;14.7517,4.3095,.2271;13.5438,4.987,.4508;13.5434,6.3988,.4999;14.7723,7.1008,.3876;17.2179,4.2718,.041;15.9845,4.9922,.1776;15.9766,6.3905,.2554;17.1892,7.1319,-.0341;19.677,4.2723,.1275;18.4354,4.9381,.1414;18.4857,6.3845,-.0005;19.6896,7.1055,.3806;-.0267,8.4901,.4168;-1.2237,9.2212,.3849;-1.2252,10.6563,.2619;-.0197,11.3775,.0506;2.4562,8.4769,.2275;1.202,9.1651,.0258;1.2182,10.6364,-.2147;2.4894,11.3588,-.0356;4.8961,8.4558,-.3621;3.6298,9.2021,-.2462;3.6846,10.6564,-.0519;4.9147,11.3394,.0776;7.4164,8.4699,-.2448;6.1547,9.2294,-.4221;6.1525,10.6482,-.0454;7.3612,11.3162,.1336;9.8381,8.4502,-.1444;8.6193,9.2217,.0307;8.6111,10.5931,.0971;9.8571,11.3105,.1272;12.324,8.4548,.066;11.1116,9.187,-.29;11.0831,10.6414,-.0495;12.2867,11.3459,.0219;14.796,8.501,.143;13.5622,9.1268,-.2281;13.5435,10.6879,-.2989;14.7812,11.3823,-.0205;17.2146,8.5616,.2221;15.9895,9.2419,.1226;15.9941,10.6691,.0293;17.2315,11.345,.127;19.6638,8.5135,.3964;18.4301,9.2341,.3201;18.4316,10.6586,.3011;19.6756,11.3662,.2968;-.0079,12.7596,-.0302;-1.2015,13.5034,.1421;-1.2257,14.9116,.0751;-.0225,15.6496,-.3042;2.4933,12.7562,.0326;1.2567,13.4551,-.3022;1.2754,14.9339,-.347;2.4878,15.6332,.0962;4.9096,12.7516,.253;3.6889,13.4675,.1893;3.6803,14.9054,.2419;4.9129,15.6026,.3493;7.37,12.7375,.3032;6.1458,13.4544,.3453;6.1505,14.8741,.3569;7.3791,15.5501,.2456;9.8479,12.7215,.2199;8.5985,13.4392,.2803;8.5825,14.8439,.2108;9.8071,15.5753,-.1428;12.2958,12.7373,.2372;11.0658,13.4121,.222;11.0939,14.833,-.0868;12.3347,15.5668,.0667;14.7338,12.7789,.153;13.5302,13.4663,.2499;13.5253,14.9031,.2325;14.7731,15.6358,.3049;17.2617,12.7859,-.0678;15.9711,13.5337,-.0247;15.9991,14.9484,.3223;17.2196,15.6311,.396;19.6873,12.7907,.274;18.4823,13.5137,.2528;18.4651,14.9109,.3385;19.6936,15.6209,.2916;.0006,17.1113,-.0712;-1.2312,17.7805,.3247;-1.2174,19.1924,.3273;.0227,19.8839,.2387;2.4726,17.0336,.2663;1.2683,17.7793,.1988;1.2656,19.1638,.2784;2.5052,19.8742,.268;4.902,17.0077,.3338;3.7052,17.7373,.3848;3.7197,19.1667,.318;4.9457,19.8831,.199;7.3981,16.9806,-.076;6.1208,17.7318,-.001;6.1607,19.179,.168;7.3823,19.854,.1034;9.8462,17.0312,.0506;8.6401,17.7331,.096;8.6291,19.1318,.1152;9.8597,19.8344,.1543;12.2971,16.9889,-.2448;11.0573,17.7204,.0071;11.0804,19.1234,.1204;12.3124,19.8493,.141;14.7923,17.034,.2269;13.583,17.7453,-.1685;13.5433,19.1829,.0566;14.7552,19.8781,.0323;17.2249,17.0497,.4383;15.9994,17.7501,.3144;16.0037,19.1643,.1076;17.215,19.8435,.0412;19.6872,17.0598,.3764;18.4522,17.7671,.4283;18.4454,19.1745,.2693;19.6726,19.8957,.2144;-.1358,16.548,-1.4319;6.6761,17.3084,-1.2982;13.0121,17.354,-1.4578;1.3722,14.171,-1.5786;10.4278,15.1284,-1.379;16.6283,13.2446,-1.2992;1.1491,9.7437,-1.3524;6.9067,8.8345,-1.5896;13.545,9.8611,-1.4735;4.0907,8.7049,-1.5438;10.4357,8.6874,-1.474;17.8901,6.7923,-1.2651;-1.7775,2.6335,-1.5872;5.5385,2.6339,-1.5339;13.9419,2.6187,-1.3735;1.2823,1.47,-1.4574;8.7772,1.5226,-1.3814;16.5639,.2587,-1.6267;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="174">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.179702315753e-2" y3="-8.870671689581e-3" z3="1.970190976749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189262223063e0" y3="6.978464010948e-1" z3="-1.193131368641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154220868083e0" y3="2.143705082434e0" z3="-3.732352290413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.213579459558e-2" y3="2.893834255106e0" z3="2.696250125948e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517831992417e0" y3="-1.171369261788e-3" z3="5.022865124706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270768966171e0" y3="6.821986343732e-1" z3="-2.474159437295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276707273400e0" y3="2.197103026895e0" z3="-1.879644380818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517319490790e0" y3="2.873189529178e0" z3="1.194183473793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952787058917e0" y3="2.057382261939e-2" z3="1.697500943674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711854773179e0" y3="7.233024347498e-1" z3="-3.927746901054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688239544378e0" y3="2.146617189022e0" z3="-4.594696908179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910659065650e0" y3="2.896017981945e0" z3="-2.381861209374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378096985592e0" y3="-1.140723378380e-2" z3="-4.300338959936e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184318597122e0" y3="6.925633200235e-1" z3="-1.313990557200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216089338236e0" y3="2.144804206300e0" z3="-3.588054293744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403886996930e0" y3="2.875707584024e0" z3="4.672700568733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880702198155e0" y3="-1.534218791234e-2" z3="1.318231121277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652705532998e0" y3="6.876362802163e-1" z3="-2.075412443708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663502503681e0" y3="2.188604969760e0" z3="-6.735651872215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866543996407e0" y3="2.855151275003e0" z3="3.888305674124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252023848e1" y3="-7.477604815613e-3" z3="2.347909722982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106598981232e1" y3="7.036102765475e-1" z3="2.417423933589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106693585776e1" y3="2.142324806911e0" z3="3.669330829757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227568269039e1" y3="2.864056171736e0" z3="3.827748058794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471869168965e1" y3="1.657891434101e-2" z3="-4.923757838708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351622945560e1" y3="6.946517275624e-1" z3="1.043747274518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346892954792e1" y3="2.149977445252e0" z3="-7.056723303549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474034577260e1" y3="2.903441615014e0" z3="-1.586289607188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724061000172e1" y3="-2.571924984332e-2" z3="-3.759175414763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593321024000e1" y3="7.400204360802e-1" z3="-4.210458806546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599054329632e1" y3="2.170458819916e0" z3="-1.708401882479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719083059201e1" y3="2.839285765500e0" z3="-1.034474339444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969354696425e1" y3="2.781955555063e-2" z3="-2.336011743008e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846653547428e1" y3="7.419176779625e-1" z3="-1.803896355983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842257460509e1" y3="2.119552788910e0" z3="-1.848300369935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965729969063e1" y3="2.881630666965e0" z3="-3.123059215398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.323550184719e-2" y3="4.242865452230e0" z3="3.195580774238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236836627302e0" y3="4.954511779609e0" z3="3.544370535885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230259028945e0" y3="6.381426020751e0" z3="5.305564552512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.645378730894e-3" y3="7.090691774232e0" z3="5.762066422148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496732877878e0" y3="4.273746690922e0" z3="3.512299175873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254200699836e0" y3="4.976404925819e0" z3="4.572598357327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245064629603e0" y3="6.374197539288e0" z3="5.481385685193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.479634870204e0" y3="7.110771012398e0" z3="4.217751214721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937857772946e0" y3="4.287335945632e0" z3="1.798956667540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722013983508e0" y3="4.978541071518e0" z3="3.682402938741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732566717984e0" y3="6.401359759007e0" z3="3.449140496113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.929295825893e0" y3="7.070730428926e0" z3="9.759287208844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389946291421e0" y3="4.239857698006e0" z3="2.684430148706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152965172231e0" y3="4.960992239633e0" z3="2.495540502880e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165230973620e0" y3="6.383278387518e0" z3="1.925970869656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389850035079e0" y3="7.051460973747e0" z3="1.038609589313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844589803591e0" y3="4.256985892279e0" z3="5.544448536726e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613748328082e0" y3="4.956386159961e0" z3="4.523875962409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609593727384e0" y3="6.363745341397e0" z3="3.331270659562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848221125816e0" y3="7.053866574138e0" z3="2.928338006083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229637231719e1" y3="4.259413148580e0" z3="5.245326618397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107175943475e1" y3="4.971901613618e0" z3="6.269266687345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105802161015e1" y3="6.393378309167e0" z3="5.047792581086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230656462684e1" y3="7.119001253488e0" z3="4.229195511117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475168803585e1" y3="4.309523271108e0" z3="2.270779096237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354383673158e1" y3="4.986984604707e0" z3="4.507844866367e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354339783034e1" y3="6.398807027145e0" z3="4.998962229422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477227173526e1" y3="7.100847375710e0" z3="3.875942374519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721792755003e1" y3="4.271846796668e0" z3="4.099220884293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598450490362e1" y3="4.992219073819e0" z3="1.776087204943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597656407680e1" y3="6.390500011201e0" z3="2.553746177092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718922737485e1" y3="7.131853283957e0" z3="-3.413809897976e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967695124580e1" y3="4.272261138588e0" z3="1.274819080760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843538039571e1" y3="4.938131829294e0" z3="1.413962869840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848569711846e1" y3="6.384483640473e0" z3="-5.231925368903e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968957799729e1" y3="7.105467969766e0" z3="3.806373177065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.668363335291e-2" y3="8.490069539473e0" z3="4.167693865581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223728390860e0" y3="9.221187700287e0" z3="3.848996825514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225203587101e0" y3="1.065630199059e1" z3="2.619112611753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.974750261182e-2" y3="1.137746394556e1" z3="5.060844178359e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456188408071e0" y3="8.476860743964e0" z3="2.274989135049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202029825848e0" y3="9.165146980653e0" z3="2.584756351744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218221110996e0" y3="1.063642281924e1" z3="-2.146709762449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489362924551e0" y3="1.135875124058e1" z3="-3.556816304733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896088180592e0" y3="8.455840444079e0" z3="-3.620726666189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629788638422e0" y3="9.202103206290e0" z3="-2.461946958812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684630142287e0" y3="1.065639251257e1" z3="-5.190427905744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914691773946e0" y3="1.133940983956e1" z3="7.763700959698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416406618151e0" y3="8.469906444050e0" z3="-2.447802174292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.154728967564e0" y3="9.229442414393e0" z3="-4.221173291419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152531050847e0" y3="1.064818223438e1" z3="-4.541892348974e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361169536885e0" y3="1.131623628556e1" z3="1.336276711431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838059232265e0" y3="8.450239360497e0" z3="-1.443625444741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619286234739e0" y3="9.221698674386e0" z3="3.068638313822e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611117805508e0" y3="1.059310763687e1" z3="9.705307632283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857063516892e0" y3="1.131048788961e1" z3="1.271826881222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232396565829e1" y3="8.454841892974e0" z3="6.595729141653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111161247668e1" y3="9.187006401919e0" z3="-2.899854009271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108307785962e1" y3="1.064136307669e1" z3="-4.952537984314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228667573965e1" y3="1.134588384493e1" z3="2.191148325989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479602139990e1" y3="8.501032630791e0" z3="1.429681981892e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356222874817e1" y3="9.126753531841e0" z3="-2.281254210504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354349547615e1" y3="1.068789884358e1" z3="-2.989219085869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478116619422e1" y3="1.138226508129e1" z3="-2.046698478916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721459118222e1" y3="8.561556543870e0" z3="2.221383316698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598953553268e1" y3="9.241918586907e0" z3="1.226314636164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599410095555e1" y3="1.066912179797e1" z3="2.925090298855e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723153850966e1" y3="1.134502265730e1" z3="1.270343526147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966380676918e1" y3="8.513538347743e0" z3="3.963874768132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843009833336e1" y3="9.234073441279e0" z3="3.200791270585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843159448858e1" y3="1.065858542380e1" z3="3.011200526033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967558138285e1" y3="1.136624514118e1" z3="2.968198754333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.856592395993e-3" y3="1.275958581273e1" z3="-3.019140093914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.201521107827e0" y3="1.350342022300e1" z3="1.420683559875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225655708342e0" y3="1.491163414741e1" z3="7.510633397367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.251298811494e-2" y3="1.564962864024e1" z3="-3.041511757115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493272969043e0" y3="1.275619716462e1" z3="3.258225584708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256698174354e0" y3="1.345507138675e1" z3="-3.021553923439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275350303486e0" y3="1.493393043538e1" z3="-3.469538061597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487784470112e0" y3="1.563321513714e1" z3="9.619949445661e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.909570960956e0" y3="1.275155002129e1" z3="2.529609488492e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688929533819e0" y3="1.346750441301e1" z3="1.892720342583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680255358525e0" y3="1.490540563463e1" z3="2.418579281102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912857997694e0" y3="1.560257348701e1" z3="3.492689826843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.369976454096e0" y3="1.273752817499e1" z3="3.031816319405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145824229845e0" y3="1.345442953786e1" z3="3.452920004593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150484753756e0" y3="1.487410346260e1" z3="3.568937105914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379077750202e0" y3="1.555011272833e1" z3="2.456431318228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847922150041e0" y3="1.272146679024e1" z3="2.198804726710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598464309313e0" y3="1.343919359052e1" z3="2.802709745862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582458984089e0" y3="1.484385294717e1" z3="2.107525221454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807058363573e0" y3="1.557532565763e1" z3="-1.427868071442e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229578013658e1" y3="1.273730273870e1" z3="2.371905518848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106576388106e1" y3="1.341212569023e1" z3="2.219527530688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109389330711e1" y3="1.483297296537e1" z3="-8.675174700442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233465020649e1" y3="1.556683207834e1" z3="6.674004970590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473375376922e1" y3="1.277890152611e1" z3="1.529760784877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353020879831e1" y3="1.346626496140e1" z3="2.498895157521e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352533564485e1" y3="1.490305975497e1" z3="2.325261446700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477306009340e1" y3="1.563582072741e1" z3="3.048889038914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726165710785e1" y3="1.278593902934e1" z3="-6.780297080862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597110352498e1" y3="1.353373297813e1" z3="-2.470806941386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599914504726e1" y3="1.494838808464e1" z3="3.222837214330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721958853197e1" y3="1.563114230334e1" z3="3.960063549783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968726284553e1" y3="1.279072204726e1" z3="2.739516853752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848231073939e1" y3="1.351368352389e1" z3="2.527973460420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846514827256e1" y3="1.491094782428e1" z3="3.385493050049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969362718269e1" y3="1.562087648316e1" z3="2.915806179767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="5.885226793753e-4" y3="1.711134565240e1" z3="-7.123846778410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231169437185e0" y3="1.778054677990e1" z3="3.247385794186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217356942562e0" y3="1.919244726563e1" z3="3.273156122794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.273439688584e-2" y3="1.988393714150e1" z3="2.386850812451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472641947538e0" y3="1.703360341325e1" z3="2.662517070101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268291018479e0" y3="1.777927484050e1" z3="1.987877034829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265561663747e0" y3="1.916379357779e1" z3="2.784146130196e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505161939847e0" y3="1.987423964879e1" z3="2.679584696407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902013220694e0" y3="1.700773547106e1" z3="3.338198213739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705221408684e0" y3="1.773731247401e1" z3="3.847808982354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719679720033e0" y3="1.916667404286e1" z3="3.179836609705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945690220018e0" y3="1.988314548473e1" z3="1.990235325964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398068292601e0" y3="1.698063775138e1" z3="-7.596536536345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120785171128e0" y3="1.773180808540e1" z3="-1.007948544685e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160691801268e0" y3="1.917896258937e1" z3="1.679604651450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382274170956e0" y3="1.985396051736e1" z3="1.033762973007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846217133733e0" y3="1.703118958471e1" z3="5.056080431341e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640096062553e0" y3="1.773313892315e1" z3="9.596569793271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629063591447e0" y3="1.913175267568e1" z3="1.152051804633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859739928695e0" y3="1.983439567087e1" z3="1.542932692812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229706313108e1" y3="1.698887166576e1" z3="-2.448111884349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725077932e1" y3="1.772037925693e1" z3="7.105490389544e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108037238792e1" y3="1.912342957223e1" z3="1.203678989879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231238737763e1" y3="1.984927400891e1" z3="1.409751056143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479231221830e1" y3="1.703402613032e1" z3="2.269414080790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358302373053e1" y3="1.774525521567e1" z3="-1.685253514649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354329182544e1" y3="1.918288664125e1" z3="5.661276411025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475521685302e1" y3="1.987805895350e1" z3="3.229687071609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722487865717e1" y3="1.704966194584e1" z3="4.382528528023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599940205142e1" y3="1.775009976633e1" z3="3.143745610249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600370803723e1" y3="1.916427599021e1" z3="1.076036451102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721499207030e1" y3="1.984353043915e1" z3="4.122160015221e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968722858520e1" y3="1.705975591291e1" z3="3.763646144640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845217438933e1" y3="1.776706320196e1" z3="4.283128884287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844535523757e1" y3="1.917452001714e1" z3="2.692867829071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967264118647e1" y3="1.989573731141e1" z3="2.144394296197e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.357522946575e-1" y3="1.654799273797e1" z3="-1.431894698110e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676112438338e0" y3="1.730836198347e1" z3="-1.298234058707e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301205922064e1" y3="1.735403940441e1" z3="-1.457839833107e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.372185580221e0" y3="1.417103015952e1" z3="-1.578625030512e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042782055542e1" y3="1.512840059521e1" z3="-1.379000892139e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662826054030e1" y3="1.324460204573e1" z3="-1.299170060117e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.149109622059e0" y3="9.743736492150e0" z3="-1.352356981499e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906653734927e0" y3="8.834468770232e0" z3="-1.589585278337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354503215585e1" y3="9.861130099727e0" z3="-1.473518469327e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090730300834e0" y3="8.704873033592e0" z3="-1.543839891332e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043572428638e1" y3="8.687372306228e0" z3="-1.473985348391e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789008597939e1" y3="6.792284226621e0" z3="-1.265110973548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.777502347584e0" y3="2.633542735547e0" z3="-1.587191303015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538532273361e0" y3="2.633891383572e0" z3="-1.533851797836e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394188867992e1" y3="2.618682856752e0" z3="-1.373457910958e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282320704501e0" y3="1.469991239876e0" z3="-1.457444666910e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777203517432e0" y3="1.522641043214e0" z3="-1.381443631142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656388078324e1" y3="2.586853764198e-1" z3="-1.626721795951e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0118,-.0089,.0197;-1.1893,.6978,-.1193;-1.1542,2.1437,-.3732;.0321,2.8938,.027;2.5178,-.0012,.0502;1.2708,.6822,-.2474;1.2767,2.1971,-.188;2.5173,2.8732,.1194;4.9528,.0206,.017;3.7119,.7233,-.0393;3.6882,2.1466,-.0459;4.9107,2.896,-.2382;7.3781,-.0114,-.043;6.1843,.6926,-.1314;6.2161,2.1448,-.3588;7.4039,2.8757,.0467;9.8807,-.0153,.1318;8.6527,.6876,-.2075;8.6635,2.1886,-.0674;9.8665,2.8552,.3888;12.3025,-.0075,.2348;11.066,.7036,.2417;11.0669,2.1423,.3669;12.2757,2.8641,.3828;14.7187,.0166,-.0492;13.5162,.6947,.1044;13.4689,2.15,-.0706;14.7403,2.9034,-.1586;17.2406,-.0257,-.3759;15.9332,.74,-.421;15.9905,2.1705,-.1708;17.1908,2.8393,-.1034;19.6935,.0278,-.0234;18.4665,.7419,-.1804;18.4226,2.1196,-.1848;19.6573,2.8816,-.3123;.0132,4.2429,.3196;-1.2368,4.9545,.3544;-1.2303,6.3814,.5306;.0016,7.0907,.5762;2.4967,4.2737,.3512;1.2542,4.9764,.4573;1.2451,6.3742,.5481;2.4796,7.1108,.4218;4.9379,4.2873,.1799;3.722,4.9785,.3682;3.7326,6.4014,.3449;4.9293,7.0707,.0976;7.3899,4.2399,.2684;6.153,4.961,.2496;6.1652,6.3833,.1926;7.3899,7.0515,.1039;9.8446,4.257,.5544;8.6137,4.9564,.4524;8.6096,6.3637,.3331;9.8482,7.0539,.2928;12.2964,4.2594,.5245;11.0718,4.9719,.6269;11.058,6.3934,.5048;12.3066,7.119,.4229;14.7517,4.3095,.2271;13.5438,4.987,.4508;13.5434,6.3988,.4999;14.7723,7.1008,.3876;17.2179,4.2718,.041;15.9845,4.9922,.1776;15.9766,6.3905,.2554;17.1892,7.1319,-.0341;19.677,4.2723,.1275;18.4354,4.9381,.1414;18.4857,6.3845,-.0005;19.6896,7.1055,.3806;-.0267,8.4901,.4168;-1.2237,9.2212,.3849;-1.2252,10.6563,.2619;-.0197,11.3775,.0506;2.4562,8.4769,.2275;1.202,9.1651,.0258;1.2182,10.6364,-.2147;2.4894,11.3588,-.0356;4.8961,8.4558,-.3621;3.6298,9.2021,-.2462;3.6846,10.6564,-.0519;4.9147,11.3394,.0776;7.4164,8.4699,-.2448;6.1547,9.2294,-.4221;6.1525,10.6482,-.0454;7.3612,11.3162,.1336;9.8381,8.4502,-.1444;8.6193,9.2217,.0307;8.6111,10.5931,.0971;9.8571,11.3105,.1272;12.324,8.4548,.066;11.1116,9.187,-.29;11.0831,10.6414,-.0495;12.2867,11.3459,.0219;14.796,8.501,.143;13.5622,9.1268,-.2281;13.5435,10.6879,-.2989;14.7812,11.3823,-.0205;17.2146,8.5616,.2221;15.9895,9.2419,.1226;15.9941,10.6691,.0293;17.2315,11.345,.127;19.6638,8.5135,.3964;18.4301,9.2341,.3201;18.4316,10.6586,.3011;19.6756,11.3662,.2968;-.0079,12.7596,-.0302;-1.2015,13.5034,.1421;-1.2257,14.9116,.0751;-.0225,15.6496,-.3042;2.4933,12.7562,.0326;1.2567,13.4551,-.3022;1.2754,14.9339,-.347;2.4878,15.6332,.0962;4.9096,12.7516,.253;3.6889,13.4675,.1893;3.6803,14.9054,.2419;4.9129,15.6026,.3493;7.37,12.7375,.3032;6.1458,13.4544,.3453;6.1505,14.8741,.3569;7.3791,15.5501,.2456;9.8479,12.7215,.2199;8.5985,13.4392,.2803;8.5825,14.8439,.2108;9.8071,15.5753,-.1428;12.2958,12.7373,.2372;11.0658,13.4121,.222;11.0939,14.833,-.0868;12.3347,15.5668,.0667;14.7338,12.7789,.153;13.5302,13.4663,.2499;13.5253,14.9031,.2325;14.7731,15.6358,.3049;17.2617,12.7859,-.0678;15.9711,13.5337,-.0247;15.9991,14.9484,.3223;17.2196,15.6311,.396;19.6873,12.7907,.274;18.4823,13.5137,.2528;18.4651,14.9109,.3385;19.6936,15.6209,.2916;.0006,17.1113,-.0712;-1.2312,17.7805,.3247;-1.2174,19.1924,.3273;.0227,19.8839,.2387;2.4726,17.0336,.2663;1.2683,17.7793,.1988;1.2656,19.1638,.2784;2.5052,19.8742,.268;4.902,17.0077,.3338;3.7052,17.7373,.3848;3.7197,19.1667,.318;4.9457,19.8831,.199;7.3981,16.9806,-.076;6.1208,17.7318,-.001;6.1607,19.179,.168;7.3823,19.854,.1034;9.8462,17.0312,.0506;8.6401,17.7331,.096;8.6291,19.1318,.1152;9.8597,19.8344,.1543;12.2971,16.9889,-.2448;11.0573,17.7204,.0071;11.0804,19.1234,.1204;12.3124,19.8493,.141;14.7923,17.034,.2269;13.583,17.7453,-.1685;13.5433,19.1829,.0566;14.7552,19.8781,.0323;17.2249,17.0497,.4383;15.9994,17.7501,.3144;16.0037,19.1643,.1076;17.215,19.8435,.0412;19.6872,17.0598,.3764;18.4522,17.7671,.4283;18.4454,19.1745,.2693;19.6726,19.8957,.2144;-.1358,16.548,-1.4319;6.6761,17.3084,-1.2982;13.0121,17.354,-1.4578;1.3722,14.171,-1.5786;10.4278,15.1284,-1.379;16.6283,13.2446,-1.2992;1.1491,9.7437,-1.3524;6.9067,8.8345,-1.5896;13.545,9.8611,-1.4735;4.0907,8.7049,-1.5438;10.4357,8.6874,-1.474;17.8901,6.7923,-1.2651;-1.7775,2.6335,-1.5872;5.5385,2.6339,-1.5339;13.9419,2.6187,-1.3735;1.2823,1.47,-1.4574;8.7772,1.5226,-1.3814;16.5639,.2587,-1.6267;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6227719</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6577760</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302941</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6243312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6209565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0320983</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6220927</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6256673</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295546</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6217507</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6218590</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6215993</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6214777</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299498</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6216024</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6215351</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301282</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6216107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6216167</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301467</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.621469</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.365685316508e-2 -2.863270677030e-2 -1.949317290811e-2 -4.017099153942e-2 -2.103130844720e-2 6.298700390133e-4 -6.232704529316e-2 3.016160875177e-2 -2.680474232028e-2 4.639934095943e-2 -1.304669359227e-2 -2.822290288962e-3 -4.176685008063e-2 2.387114954144e-2 5.151998170891e-4 7.000924006015e-3 -3.810331824211e-2 2.585006288679e-2 8.940327198984e-3 5.996541984535e-2 2.476696425479e-2 -8.590458673534e-3 -3.140042911912e-2 3.827098990906e-3 2.103820135036e-2 2.457111911622e-2 1.815782261798e-2 -1.563406960359e-2 2.285429027262e-2 -1.211559857272e-2 7.545019321001e-3 4.945148818839e-2 1.487082634888e-2 5.994269883812e-3 -5.125892107762e-2 -3.357267955123e-2 1.023273026943e-1 -1.008481891143e-1 5.339188131789e-2 -6.939060149561e-2 -4.765455616066e-4 -2.604601454410e-3 4.448273082950e-2 1.651072560980e-2 -3.662280054672e-2 2.511073088005e-2 -6.839295350471e-3 1.126868318222e-2 7.020975633836e-2 -3.080543618930e-2 
2.757363857516e-2 -8.922712867874e-2 -4.888586296476e-2 -2.859030382050e-2 -5.628841127033e-2 3.699694720204e-2 -1.277845776832e-2 -2.353675089788e-2 3.847692907280e-2 4.987020389523e-4 3.012004807250e-2 -5.493739869467e-2 -1.191945601072e-2 1.321749144788e-3 -1.857057163922e-2 3.833573649025e-3 -3.973717938008e-2 -6.477127728199e-2 -8.294907616621e-3 7.997579839734e-2 9.686425087634e-2 1.896360961799e-2 -5.216005702557e-2 2.255264736032e-2 -6.011726781159e-3 -6.506842313535e-3 1.815193563061e-2 -3.461756085760e-3 8.867942460951e-3 3.068880456998e-3 -3.118859334544e-3 -3.518113709730e-2 1.229057167259e-1 -1.201878134974e-2 4.308906204755e-2 -1.445802489850e-2 2.561729271673e-2 -2.697831437776e-2 4.615440312787e-2 2.199910142660e-2 5.967865419381e-2 1.859527707722e-2 3.095480177189e-2 -6.678886850850e-2 3.040024254418e-2 1.621764130231e-2 2.517847257215e-2 2.273744792810e-2 -2.864634675849e-3 -3.996702457897e-2 -6.416519451256e-3 -8.727469768764e-3 4.041881553548e-2 -5.066305228333e-2 4.722275610858e-3 
4.518063730441e-2 4.602139795984e-2 -1.660328400437e-2 1.813357265077e-2 3.083180459369e-2 -3.430292323208e-2 7.094487142833e-3 9.893228110404e-3 -6.438554976668e-3 6.853429762337e-2 -7.266546878559e-2 -4.307532911232e-3 -1.033418499203e-1 6.026955458063e-2 -2.834664414552e-2 -3.622948528751e-2 5.452704276070e-2 -1.856473482753e-2 8.532620669555e-2 -6.674602737070e-2 1.189309038948e-2 6.153933261778e-2 -5.416479509623e-3 -2.186326336519e-2 -6.389162779068e-2 -2.580235687521e-3 -1.692382719141e-3 -4.406359340884e-2 -6.832634098387e-3 1.841538163037e-2 -1.188500947174e-2 -3.316098002816e-2 3.096217134727e-2 -2.531820354582e-2 -1.334506290633e-2 8.284367790929e-3 -5.047285890223e-2 1.657009052042e-2 -3.624640893327e-4 -4.552129451229e-2 -3.229264877802e-2 -3.510749239331e-3 -7.936658093722e-3 3.819614712036e-2 1.268227043793e-2 1.861410259640e-2 -2.934926189684e-2 -2.839601720185e-2 2.369009820697e-2 3.576977379013e-2 -2.085954588916e-2 2.402392641779e-2 -1.861014187001e-2 1.642712083811e-2 -3.172431788452e-3 
4.513363607247e-2 2.715861072380e-2 -4.152808374972e-2 -6.966308590346e-2 -8.165519685457e-3 1.238476892021e-1 -5.717632051936e-3 -3.266078924850e-3 -3.386915713725e-2 -4.998756436830e-2 -1.155558553828e-2 1.109348461494e-1 2.750482078866e-2 2.704613252146e-3 -7.017897921317e-2 1.114392827778e-3 6.025352516971e-3 -6.804413417450e-2 4.260797275011e-2 -1.614203538202e-2 9.172193001055e-2 -5.944010518306e-2 -6.712879943355e-3 -1.245787865510e-2 -3.175988646205e-2 1.468310265084e-2 -1.824724154463e-3 2.632972639547e-2 -7.489528765897e-3 1.535276160799e-2 -1.681098329153e-3 3.326184174280e-3 3.586041125993e-2 -1.500301169187e-2 4.422783961625e-3 -8.848902296542e-2 -7.688972787960e-2 2.568049439369e-2 2.583343255147e-2 8.846152692038e-3 3.164931087584e-3 -3.599698523147e-2 1.597387533203e-2 -1.671602753388e-2 3.982807008532e-4 3.329490886529e-3 4.122818585866e-3 -1.766026587807e-2 -5.281284043995e-2 4.765977204569e-3 4.271154925103e-2 5.459114293186e-2 4.526025395007e-2 -6.341127307518e-2 6.066962503896e-2 
-3.779543507352e-3 1.320904231193e-1 -1.876108910077e-2 1.101785860462e-3 -5.599465230557e-2 5.864538719126e-2 2.532417410246e-2 1.148412076855e-2 -3.014631257573e-2 -2.372073029102e-2 -2.069109803381e-2 3.899744629125e-2 1.807065587456e-3 7.981646821111e-3 -1.711237700645e-2 -4.929935094145e-2 -4.839211458800e-2 1.217951935461e-2 -1.157745500712e-2 -2.783924149187e-2 1.618542939934e-2 9.654547219962e-3 -4.694685881586e-2 9.911493844136e-2 2.560812090768e-2 5.701949199865e-2 -4.222475782364e-2 -5.975996109292e-3 -3.768168695682e-2 3.511716742418e-2 -1.183110556319e-2 1.103588817096e-1 -7.236433982116e-2 4.656282010215e-3 -5.086422549032e-2 1.172183955164e-2 -1.024841743046e-2 -1.003701699377e-1 -1.237455533190e-2 1.390878856482e-2 7.699323687659e-2 -2.188267538690e-3 1.759917429810e-3 -6.036899194360e-2 9.265999748419e-3 4.069202000439e-2 -3.056719815606e-2 6.304225290567e-2 -3.454452588865e-3 -7.527947285648e-2 -2.036858787841e-2 5.020344216269e-3 6.704823329286e-2 -4.510852100018e-2 -4.145149853601e-3 
3.462549307782e-2 2.799285270346e-2 -2.350674747727e-2 2.511759550465e-2 4.074535873406e-2 3.252858507405e-3 2.024367471703e-2 -3.086065268150e-2 -3.218422449632e-2 7.736803868295e-2 9.965782186479e-2 1.625241539774e-2 1.537914018895e-2 -1.869357626770e-2 -1.774266216509e-2 -1.171703379145e-2 -3.913275401898e-2 -5.228779565743e-3 6.308221692400e-2 2.399458854957e-2 -3.078630436773e-2 -4.118603335184e-2 -2.731854149838e-3 1.899841322958e-2 2.767119024840e-2 -3.320224648282e-2 5.044099809015e-3 -8.080557666788e-2 -5.280838266968e-2 -5.276296700197e-3 1.832289177299e-1 -5.795736970912e-4 1.607942454902e-2 -1.352624623015e-1 -1.235339214487e-3 -1.615904054761e-2 6.339948784487e-2 1.151992246036e-2 2.833432933716e-2 -1.029525118733e-1 -7.637163659344e-2 1.946970026380e-2 3.604410242532e-2 -3.342935063008e-2 3.571568302319e-3 -1.095149541951e-1 -5.922571511190e-2 9.510224797843e-3 6.600240630961e-2 1.453643594244e-2 4.797584840920e-2 2.920226597847e-2 1.559186052274e-2 2.575271254410e-2 1.134256095500e-1 
-1.572090263491e-2 -1.134994293868e-3 -8.636093105577e-2 -3.884829177173e-2 2.347489983350e-2 -1.835362000540e-2 1.710472722012e-2 2.029447603389e-2 9.474523346573e-2 9.204342523598e-3 4.317571020779e-2 -4.333307889892e-2 -6.757955769224e-2 -2.914788151650e-2 -9.119907751913e-2 -2.106484745651e-2 7.404490778269e-5 5.165972030202e-3 4.408809123502e-2 9.002781827121e-3 -5.825191103659e-2 -3.404707004534e-2 -5.537084283493e-3 1.211668354638e-1 -3.263433049387e-2 2.019269811797e-2 -2.482131764438e-2 2.329540549700e-2 -3.314619859865e-3 5.970131409563e-2 8.498015159314e-3 -1.466089191702e-2 -6.633387428590e-2 6.403190467902e-2 -2.103560998052e-2 8.193127055700e-3 -5.187739052323e-2 -1.150607573141e-2 -1.460246506535e-2 1.204735419201e-2 -3.601784193951e-3 3.646503505888e-2 -1.918794633871e-3 -5.574098661282e-2 -6.966750478212e-3 -6.218865704629e-2 5.462944550608e-2 -6.930970989344e-2 -2.217353833228e-2 5.343401302576e-4 5.074660386216e-2 4.172669961673e-2 -2.830949690421e-2 -2.716853188178e-2 4.210458961219e-2 
-3.700496019145e-4 4.279833048674e-2 -3.912999555496e-2 -3.169977166559e-2 2.855115622714e-3 3.860521327128e-2 9.445852052533e-3 5.095998310710e-2 2.512917412073e-2 -2.147960618929e-3 -6.694163764386e-2 -6.612364030877e-3 -3.619677831779e-2 -1.031764178154e-2 9.541025783387e-3 -9.075331445854e-3 2.413665644557e-2 7.378347070215e-2 3.731964422735e-3 -1.911559844001e-2 2.123084635125e-2 1.797266326795e-2 -1.912865660184e-3 -2.066143207257e-3 -6.316616009045e-3 -9.528845352304e-3 4.416700216029e-2 -1.066324244441e-2 -8.795055935563e-3 7.388038820661e-2 -1.771440213654e-2 -3.583873446086e-3 -3.452899049604e-2 -2.234275461423e-2 -5.855702037170e-2 1.840419280963e-2 2.260328975257e-2 8.019141342536e-2 -1.593942340576e-2 6.879191290513e-4 7.863364827807e-5 6.434732869652e-2 -1.681559246796e-2 2.141556724622e-3 -2.425507666715e-2 -1.376660056772e-2 -4.206756643541e-2 -2.981552452443e-2 1.000767486590e-2 1.354029816786e-3 1.812273025045e-2 -5.823127396187e-3 -1.719388822785e-2 -3.253354443340e-2 -5.434927867050e-3 
-1.260171025176e-2 -1.188878643334e-2 1.033576700410e-2 3.950999489062e-2 -1.952953626380e-2 1.542175254896e-2 -7.899328475548e-2 1.278671150722e-2 2.173997098771e-3 6.819128068513e-2 2.435190407742e-2 -7.649342088359e-3 -3.263470186783e-2 -6.091860680644e-5 5.529061099000e-3 -5.746674097916e-2 -4.696803285836e-2 -1.298197439447e-2 7.202306271555e-2 6.485655341382e-2 3.894876557700e-3 3.140798618095e-2 -2.682200049817e-2 -7.652159341178e-3 -1.791456747661e-2 -1.115309450083e-2 -3.617324853362e-2 -6.393444670267e-2 -9.636935236030e-2 2.995966374672e-2 2.446118647154e-3 -7.416772143506e-3 3.433588426814e-3 -5.245329082666e-3 -2.625707220365e-2 -4.489494301743e-2 -6.857792977721e-2 -7.006674233423e-3 -4.472308128833e-3 9.247833643267e-2 3.128955884549e-3 9.749286028103e-3 -8.837831702432e-4 5.936895606665e-2 -8.918753369782e-3 5.416179307384e-2 2.416446839058e-2 1.407384185935e-2 -1.943393074319e-2 6.233197527868e-2 1.028312615733e-2 -1.445512338722e-2 2.702077461029e-2 2.207261992043e-2 -6.973088604342e-2 
6.129046909094e-2 3.168177015840e-2 6.632872732053e-2 5.403917302296e-3 3.147072800685e-2 -3.767358260475e-2 -8.043045977349e-3 7.973087779436e-3 3.471514177651e-2 -5.396438772720e-2 2.517438492265e-2 -2.227776836170e-2 9.120719175996e-2 1.484878830712e-2 -3.388324201004e-2 -6.813793397271e-2 -2.948818070211e-2 -2.432295920262e-2 -3.504612323231e-2 1.987685116917e-2 6.848251893141e-3 -4.127218295159e-2 1.759020655866e-2 -1.807865402578e-2 3.707704429811e-2 5.444050046820e-3 2.639809500173e-2 -1.214890227103e-2 -2.154503747337e-2 -2.056252432300e-2 6.721069590124e-2 1.155031333152e-3 5.653399460675e-2 -1.309599696978e-2 -6.182529531954e-3 2.158195611382e-2 -3.324065232583e-2 2.482158329326e-2 -2.695324237640e-2 5.586752670285e-4 8.214924885152e-3 2.815360613492e-2 -4.059273346499e-2 7.218814991429e-3 -5.017370022757e-2 1.023674628044e-2 3.278877587839e-3 -2.712617779793e-2 3.103377327177e-2 -6.757618376851e-3 1.849680645566e-2 5.704881582944e-3 -1.698183163912e-2 1.722399451553e-2 -1.305630793839e-2 
3.737745626038e-2 3.431876319604e-2 -9.920964398951e-3 -3.497366012279e-2 1.107962294445e-2 -3.276977917157e-2 2.537022969878e-2 1.758654592710e-3 2.826384549429e-2 1.324254886680e-2 -4.625830036769e-3 -1.155490770377e-2 1.258826923629e-2 -1.133307168272e-2 -8.284226123775e-3 2.281081570475e-2 -1.016864464817e-2 -2.115593628142e-2 -9.370077806108e-3 -1.604781684869e-3 1.827482304986e-2 6.576563208582e-5 1.361051321751e-2 1.040964212929e-2 -1.276027813329e-2 1.945645182800e-2 5.921387472341e-3 -9.095284613091e-3 -2.940252754148e-2 8.715265829196e-3 -4.076842460813e-2 4.055219805429e-2 -3.732756811458e-3 8.987341200029e-3 -1.095321287636e-2 3.946411133072e-2 2.652364240981e-2 -1.952587992252e-2 -1.170088086532e-2 -1.622038435674e-2 -1.001372874893e-2 8.355115095786e-3 -7.766067470635e-2 -6.874350294760e-3 2.060092153750e-2 -1.629606285245e-2 4.400398005563e-2 -4.999735619157e-2 -1.080972726651e-1</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.822219873905e-2 1.296893926310e-1 -4.744715404732e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.832289177299e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.995516108512e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.832289177299e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016312775712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952298782131e-1 5.087403543102e-1 4.658365563570e-1 7.509950019644e-1 4.557500524528e-1 4.997119051995e-1 1.885629795270e-1 4.877201784309e-1 4.892431673720e-2 3.157658180111e-2 6.582761717574e-3 3.115938425056e-2 4.552282475040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022542282255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026880255182e-1 5.036982524639e-1 4.684020596894e-1 7.632758429411e-1 4.575264953257e-1 4.731064581197e-1 1.834456413182e-1 5.078732975926e-1 4.628280532855e-2 2.660016566717e-2 5.726607710818e-3 3.507165549809e-2 4.884497508117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988111131453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900872300762e-1 5.855518525171e-1 3.931316165037e-1 5.791058063806e-1 4.015528032936e-1 5.357178083814e-1 3.055109459946e-1 5.090258802526e-1 4.955503793430e-2 6.427881345189e-2 6.187666168182e-2 5.663837587287e-2 5.607829911268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033226739016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159214573514e-1 4.986578252927e-1 4.703903744203e-1 7.514542528389e-1 4.934843226707e-1 4.931764244155e-1 1.960199625544e-1 4.550071980018e-1 4.795233125264e-2 2.823145427332e-2 1.256150295903e-2 2.580849693093e-2 4.456113605454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012738290386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952089213138e-1 5.087849897287e-1 4.548351712338e-1 7.573357687387e-1 4.581704455989e-1 5.020634611499e-1 1.885801424982e-1 4.872450354240e-1 4.763645974314e-2 3.058662472037e-2 6.475083267850e-3 2.938561922417e-2 4.643056774427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997702870021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.005495332307e-1 5.809606160704e-1 4.027922484386e-1 5.937981062926e-1 3.968662186398e-1 4.880648673320e-1 2.931853544443e-1 5.562049918113e-1 5.652744864885e-2 5.593273742630e-2 6.037712307123e-2 6.275756744907e-2 4.968605716553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985140336527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978381687682e-1 5.834303556285e-1 3.973333916830e-1 5.843523104378e-1 3.882765837164e-1 4.995652443792e-1 2.877936413121e-1 5.636732489859e-1 5.352846427592e-2 5.013311515129e-2 6.469224428796e-2 6.441908019532e-2 5.010448770516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016996556279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910983573128e-1 5.101126950400e-1 4.582184564975e-1 7.586564151169e-1 4.604278991507e-1 4.964461797627e-1 1.918805288001e-1 4.863307182352e-1 4.762617663058e-2 3.148971354411e-2 7.116471837374e-3 3.067617440944e-2 4.691676994136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989052091189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792437946103e-1 5.181442718252e-1 4.561407978930e-1 7.506110321718e-1 4.324060160060e-1 4.968790338150e-1 1.815389189712e-1 5.114902742466e-1 4.715021999153e-2 3.075128275736e-2 3.779168011920e-3 3.422458562933e-2 4.669269526001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999069949137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758111169065e-1 5.203484984830e-1 4.433256226222e-1 7.526191896092e-1 4.532052289901e-1 5.036192101851e-1 1.800918941800e-1 5.021476828430e-1 4.660218003116e-2 3.506019903523e-2 3.417164272066e-3 3.428149917689e-2 4.854046280223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009010921460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957821551829e-1 5.095064694257e-1 4.287352720673e-1 7.469968841011e-1 4.733103895949e-1 5.155389591487e-1 1.890684379868e-1 4.842696070752e-1 4.649749935821e-2 3.482094752093e-2 6.677218195745e-3 2.881484071789e-2 4.899224108439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973484399347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918062795406e-1 5.845096702632e-1 4.060344784397e-1 5.712532028132e-1 3.827425481716e-1 5.398724696429e-1 2.977944440750e-1 5.217406662493e-1 4.952022744502e-2 5.698703634365e-2 6.751952217923e-2 5.290851753106e-2 5.079533665239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019248989973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983689003381e-1 5.062252412866e-1 4.616431375021e-1 7.693130866065e-1 4.523706953731e-1 4.990837843607e-1 1.790201075610e-1 4.916475336948e-1 4.822455815770e-2 3.190011473384e-2 4.137354067207e-3 3.038018631865e-2 4.693428997247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019678562703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991897070355e-1 5.058531813745e-1 4.655815250031e-1 7.584030765129e-1 4.601907292691e-1 4.757437369950e-1 1.843201028781e-1 5.083043928302e-1 4.536683003077e-2 2.709290880902e-2 5.179034109098e-3 3.570821730730e-2 4.874512054838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995608376298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920706217376e-1 5.832234394077e-1 3.935533963204e-1 5.929188538426e-1 4.079404468824e-1 5.342670144843e-1 3.037955467106e-1 4.990551717222e-1 5.047331648452e-2 6.326506323058e-2 5.997612053220e-2 5.814218725214e-2 5.692719769050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033388345356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.151522454847e-1 4.985739278554e-1 4.671122203812e-1 7.577458318099e-1 4.792621549970e-1 4.961008900476e-1 1.952146688530e-1 4.639733352196e-1 4.783633816181e-2 2.986954568270e-2 1.091002249522e-2 2.551409017512e-2 4.612307419259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012831549756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948111354437e-1 5.100097196609e-1 4.529513945132e-1 7.548153394537e-1 4.674241844265e-1 5.062476917341e-1 1.849504045772e-1 4.805249896931e-1 4.729674368892e-2 3.294555898573e-2 5.833268283802e-3 2.842886204152e-2 4.659225725393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992965467601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950638694092e-1 5.840842023083e-1 3.875268487111e-1 6.007927038371e-1 3.954207850583e-1 4.989026407685e-1 2.918289584627e-1 5.540751637432e-1 5.848410022694e-2 5.916057511791e-2 5.651212350120e-2 6.070210028039e-2 5.041139617649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978228104587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954093879734e-1 5.850215408357e-1 4.080663499970e-1 5.631396084561e-1 3.923118726701e-1 4.998675917002e-1 2.962737077528e-1 5.584919696311e-1 5.110383852444e-2 4.647124101566e-2 6.912824242369e-2 6.442327197790e-2 4.851948162855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012972869127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898728437559e-1 5.114650472513e-1 4.619520034322e-1 7.479607366550e-1 4.663950850654e-1 4.971347058058e-1 1.975740760385e-1 4.788946615699e-1 4.767487321947e-2 3.065360012419e-2 8.363807698308e-3 2.922958000219e-2 4.580184850924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997871792005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792728601984e-1 5.183065892378e-1 4.487216685306e-1 7.610269690899e-1 4.449921912719e-1 5.051752507519e-1 1.739763155770e-1 5.024187260555e-1 4.792222433020e-2 3.236935335870e-2 2.059143801147e-3 3.473015186990e-2 4.690034793200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999851287407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829809100248e-1 5.162190135934e-1 4.450738706868e-1 7.551730023970e-1 4.506875809562e-1 4.992921884427e-1 1.793529470718e-1 5.054555253157e-1 4.556106777805e-2 3.332832504102e-2 3.193816014010e-3 3.476198857084e-2 4.877105151472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994517681682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776011779685e-1 5.198671969731e-1 4.384250021575e-1 7.471246528976e-1 4.474716727485e-1 5.053923590842e-1 1.818561964552e-1 5.090022801387e-1 4.553466493864e-2 3.320618551461e-2 3.042866309891e-3 3.575423821478e-2 5.023918828121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015910057114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947487791926e-1 5.096910923175e-1 4.520782318877e-1 7.540123718107e-1 4.880382958525e-1 5.026762765897e-1 1.888716852132e-1 4.657226616089e-1 4.661788113346e-2 3.213145557325e-2 8.231047280115e-3 2.670587406774e-2 4.638440458686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011149065606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970894108303e-1 5.083978529252e-1 4.513944090601e-1 7.390971255983e-1 4.723832678394e-1 5.019037099216e-1 1.949141329077e-1 4.835008862380e-1 4.664233730057e-2 3.419009770721e-2 7.378756344582e-3 2.712641705367e-2 4.713066187882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024192116092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989379965598e-1 5.053517867074e-1 4.663010810104e-1 7.736906023483e-1 4.545271294759e-1 4.773451520545e-1 1.788003262773e-1 5.070621341961e-1 4.655188458640e-2 2.647612984870e-2 5.085656473612e-3 3.496478258689e-2 4.909745396710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985307304831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935035190302e-1 5.875217593000e-1 3.862819882395e-1 5.603428506088e-1 4.251766350696e-1 5.436237477773e-1 2.999352924805e-1 5.069901636702e-1 4.707604653354e-2 6.399894137459e-2 6.825642109532e-2 4.991263696558e-2 5.268730268560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974214454289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882279485833e-1 5.898013806896e-1 4.000419288441e-1 5.955089268820e-1 3.654512100239e-1 5.419851653185e-1 2.835461847003e-1 5.300368329348e-1 5.236117516694e-2 5.398194161992e-2 5.420329767941e-2 6.601583484891e-2 5.305262699726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984077475323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992715639866e-1 5.797684773100e-1 4.049431251599e-1 5.860113977744e-1 3.986126864213e-1 5.335014108424e-1 2.962691807382e-1 5.077345270281e-1 5.013570856181e-2 5.721310804328e-2 6.421563958666e-2 5.465915638507e-2 5.174149348541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993765269030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944642204255e-1 5.814055126671e-1 3.963354546727e-1 5.888615559949e-1 4.055940116146e-1 5.335797200658e-1 3.021146181255e-1 5.053556930973e-1 5.038663620958e-2 6.478114578817e-2 6.119327475028e-2 5.474928385828e-2 5.494414176066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032619338258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158347886421e-1 4.972136634829e-1 4.637957781309e-1 7.789592125174e-1 4.627521309365e-1 4.773358224356e-1 1.742658444453e-1 5.025276225049e-1 4.704014867818e-2 2.667422864863e-2 5.909555243983e-3 3.202006046748e-2 4.829048212450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000188575459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764589922645e-1 5.173468702383e-1 4.477176447134e-1 7.550524237950e-1 4.462319252759e-1 4.969364657807e-1 1.826766223863e-1 5.088831324287e-1 4.630682972127e-2 3.392393880723e-2 2.580051993337e-3 3.782180219567e-2 4.825187585816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994399349393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794985959895e-1 5.173709901850e-1 4.573985998522e-1 7.471437468521e-1 4.370574430806e-1 4.942453093581e-1 1.850427457952e-1 5.104588377404e-1 4.695140227513e-2 3.211462847966e-2 4.290705480389e-3 3.595369898838e-2 4.687264531623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012262136874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935690405530e-1 5.095450422964e-1 4.409725297485e-1 7.567604025320e-1 4.709097749897e-1 5.150722040073e-1 1.845477213507e-1 4.775349226212e-1 4.959095226266e-2 3.497796996801e-2 5.326995417904e-3 2.770289468326e-2 4.575168644308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009923811443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969013117338e-1 5.083400914052e-1 4.422893706286e-1 7.592729835399e-1 4.617147242481e-1 5.150620085894e-1 1.799917724996e-1 4.838678406087e-1 4.984929090060e-2 3.363099966887e-2 4.706922793027e-3 2.874130543109e-2 4.555518939568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973373297964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908840859994e-1 5.864062819670e-1 4.034974627279e-1 5.752936315622e-1 3.826919569345e-1 5.368616633710e-1 2.957778408552e-1 5.244167089871e-1 5.059812096280e-2 5.657761938205e-2 6.438328457542e-2 5.509465927198e-2 5.088998136757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995637057347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813026913341e-1 5.157436925007e-1 4.624619840028e-1 7.504345036293e-1 4.473145376548e-1 4.915538058159e-1 1.879052440854e-1 4.939257663431e-1 4.804112409866e-2 3.403661467132e-2 5.080519038505e-3 3.258746342683e-2 4.524911074543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997156312300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840973812642e-1 5.147075968441e-1 4.505776011424e-1 7.591686962358e-1 4.554071290585e-1 4.920865198282e-1 1.807204727655e-1 4.978395968950e-1 4.630192379743e-2 3.153246420856e-2 4.545217646240e-3 3.347832250333e-2 4.669339011041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000403211686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802945168622e-1 5.176480429151e-1 4.501456343438e-1 7.602465636621e-1 4.584919285169e-1 4.966428995457e-1 1.761430971570e-1 4.961506815799e-1 4.618820240998e-2 3.401971932679e-2 2.812953589427e-3 3.373101566724e-2 4.788795610962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996490106964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828586533666e-1 5.167123102979e-1 4.563835467983e-1 7.634948215787e-1 4.443721301100e-1 4.952621597696e-1 1.723610732911e-1 5.011648382421e-1 4.754448519039e-2 3.489179875189e-2 1.986768555354e-3 3.285666009163e-2 4.660086092079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000786001390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839738917130e-1 5.142060612965e-1 4.536757650710e-1 7.661428820458e-1 4.481135554719e-1 4.912947298610e-1 1.756860484702e-1 5.031181550300e-1 4.590626430531e-2 3.415522525559e-2 3.424633049620e-3 3.345132851186e-2 4.763746130789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998026278454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886252770473e-1 5.131648033216e-1 4.521076597950e-1 7.657419725683e-1 4.541377729158e-1 5.027731537062e-1 1.675149442738e-1 4.907262218572e-1 4.844446740842e-2 3.502444794907e-2 2.805560215973e-3 3.203673470745e-2 4.492326268815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001128673984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872598231942e-1 5.133122180427e-1 4.493985903740e-1 7.708197416712e-1 4.555166140885e-1 5.037702275832e-1 1.683264595558e-1 4.898700428314e-1 4.838559275558e-2 3.544004545599e-2 2.071384978589e-3 3.174106521300e-2 4.521686823955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991596916864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810899431698e-1 5.165670465672e-1 4.524160340816e-1 7.463823739483e-1 4.468218272730e-1 5.014777556555e-1 1.884829172189e-1 4.934713032919e-1 4.878763267305e-2 3.549446304197e-2 3.689131529925e-3 3.145633617028e-2 4.546015224228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013144890220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924224969023e-1 5.097297944733e-1 4.812502063139e-1 7.411851134639e-1 4.405643667000e-1 4.633231775987e-1 2.000975939659e-1 5.224769980688e-1 4.541231133373e-2 2.475152353360e-2 8.196777821171e-3 3.571704194107e-2 4.801748810326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999493378948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790452182461e-1 5.175912173121e-1 4.456606509471e-1 7.601466000786e-1 4.465424412615e-1 5.025954093946e-1 1.761296737118e-1 5.054146476598e-1 4.724429507899e-2 3.345552551203e-2 2.396854536616e-3 3.579035964804e-2 4.748048556027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993309220270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801161128235e-1 5.186945801761e-1 4.479370913845e-1 7.454496813668e-1 4.481746404222e-1 4.996420981394e-1 1.841217305987e-1 5.047977771867e-1 4.703181535249e-2 3.296045157216e-2 4.287997002543e-3 3.278624971471e-2 4.730899453013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014339977988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985811767662e-1 5.059431688877e-1 4.945396719318e-1 7.353764233693e-1 4.477280241636e-1 4.518513759352e-1 2.039556625730e-1 5.149721840402e-1 4.493711486000e-2 2.447392976399e-2 9.817816363171e-3 3.500667588913e-2 4.715675344426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995123923268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760171118114e-1 5.189799580484e-1 4.488583310107e-1 7.424838875068e-1 4.419676267198e-1 5.054437471711e-1 1.917679517156e-1 5.025245394424e-1 4.850650947084e-2 3.542071664361e-2 4.536433955613e-3 3.273709662070e-2 4.588001315127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991845283899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760965716702e-1 5.214131339154e-1 4.407759791836e-1 7.496214457338e-1 4.420154116849e-1 5.059027977157e-1 1.784258105530e-1 5.124732434674e-1 4.765946240217e-2 3.278134415890e-2 2.601331498911e-3 3.393885456285e-2 4.813989735274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998478355566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743677752528e-1 5.207759162571e-1 4.493865562454e-1 7.510218719555e-1 4.377653109365e-1 5.011467405399e-1 1.798683634036e-1 5.148028086076e-1 4.733250658846e-2 3.250660836437e-2 2.577218482051e-3 3.876010467586e-2 4.816657425671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024566898023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061380476562e-1 5.003694398013e-1 4.832587668434e-1 7.681060413291e-1 4.520789281709e-1 4.611383312531e-1 1.833655454610e-1 5.079898740252e-1 4.555691549399e-2 2.575480331024e-2 7.789151904885e-3 3.551314342821e-2 4.750790934507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996491280719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784421758965e-1 5.183524957115e-1 4.483160054214e-1 7.576188504810e-1 4.461856958971e-1 5.008937403495e-1 1.796149071005e-1 5.037528096179e-1 4.684280961979e-2 3.402813916293e-2 2.563344467245e-3 3.244664917975e-2 4.743365781354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995429845735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824270949601e-1 5.165806516669e-1 4.468720950988e-1 7.584015405775e-1 4.486100985836e-1 5.029277368775e-1 1.769636957711e-1 5.002250695574e-1 4.767663725249e-2 3.364914054296e-2 3.160803085043e-3 3.143125973364e-2 4.650402202822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003305905762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834774528364e-1 5.153430178088e-1 4.546899721553e-1 7.522017925759e-1 4.466366621116e-1 4.990503962016e-1 1.794454227243e-1 5.040425640357e-1 4.817982848385e-2 3.305970768767e-2 3.604044175306e-3 3.694616488838e-2 4.662888007676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022109482568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031114531311e-1 5.035560173600e-1 4.924572760224e-1 7.525601122400e-1 4.536123321901e-1 4.542332816584e-1 1.930499354013e-1 5.089684272210e-1 4.486326104381e-2 2.417237193502e-2 8.919813241610e-3 3.527966021736e-2 4.732554090574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995136624001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826261420591e-1 5.160999301058e-1 4.523844802110e-1 7.552070318507e-1 4.466518303740e-1 5.008816685078e-1 1.789894865886e-1 4.981457074611e-1 4.805549230588e-2 3.459594028003e-2 3.398559408725e-3 3.195981332642e-2 4.614054152197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995358425584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838212038174e-1 5.165730627796e-1 4.500592219906e-1 7.638841445923e-1 4.524460454640e-1 4.976500874715e-1 1.696072267896e-1 4.999107374884e-1 4.672729474887e-2 3.273828485354e-2 2.124147984450e-3 3.238370445859e-2 4.743326314539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992913477556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803411994711e-1 5.181228628403e-1 4.515834353923e-1 7.534475856987e-1 4.494286325645e-1 4.945417018256e-1 1.799479290471e-1 5.018379802822e-1 4.729044997540e-2 3.218905820267e-2 3.890824763951e-3 3.369787528265e-2 4.659394220917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995806159036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803998718718e-1 5.167814316390e-1 4.660554410221e-1 7.459326846078e-1 4.467166302219e-1 4.859489629439e-1 1.914867673944e-1 4.962281042045e-1 4.777356708709e-2 3.385762744295e-2 6.106966442394e-3 3.331235862981e-2 4.520574552797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011152227406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948140335444e-1 5.085067896221e-1 4.788443690784e-1 7.523696029809e-1 4.506737286922e-1 4.622649325249e-1 1.910914859508e-1 5.122508410911e-1 4.488393281094e-2 2.566537342522e-2 7.833871868923e-3 3.404975193095e-2 4.790351388532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996304780329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805587586053e-1 5.172612146715e-1 4.465323514207e-1 7.495531450449e-1 4.530638100334e-1 5.052065414732e-1 1.821072514969e-1 4.970058173843e-1 4.770714917083e-2 3.440609362977e-2 3.874094798328e-3 3.306153135572e-2 4.596702124385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997533869091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803110452260e-1 5.175819890832e-1 4.473103288139e-1 7.680715501805e-1 4.507994158644e-1 5.036679233759e-1 1.703426975904e-1 4.972472386490e-1 4.843179223523e-2 3.374561577414e-2 1.983469542697e-3 3.178826056398e-2 4.625254219204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001517228115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765892384270e-1 5.195720023176e-1 4.545007003309e-1 7.560183059043e-1 4.503180952823e-1 4.915879558809e-1 1.831581800993e-1 5.025036514140e-1 4.611434676757e-2 3.553752826915e-2 3.803798165196e-3 3.400294744335e-2 4.781047781318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003702369516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848398806129e-1 5.145464208632e-1 4.530932597093e-1 7.578587961758e-1 4.550758979876e-1 4.919709513425e-1 1.785511297910e-1 5.010385953020e-1 4.617677131712e-2 3.292568063546e-2 3.816378256499e-3 3.629469060824e-2 4.751391691393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995242730454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777954746083e-1 5.186285695855e-1 4.451708465240e-1 7.509297504832e-1 4.398190627749e-1 5.073996876577e-1 1.815329710580e-1 5.065677613725e-1 4.828014126968e-2 3.414519203440e-2 3.001238394869e-3 3.537304840684e-2 4.659898628394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016857856930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967721922225e-1 5.077942919913e-1 4.395410786713e-1 7.609137625341e-1 4.706506695298e-1 5.128269070212e-1 1.852116360848e-1 4.808231469021e-1 4.833213315209e-2 3.428831282780e-2 5.433699792449e-3 2.703735811527e-2 4.723266808559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985150327149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901427192913e-1 5.867531678244e-1 3.872267404802e-1 5.855494287482e-1 3.889282242411e-1 5.495889315472e-1 2.937484971475e-1 5.203933733727e-1 5.184080300068e-2 5.959744990839e-2 6.074356019687e-2 5.689606474579e-2 5.374136664432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018367545335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942321902478e-1 5.087123895680e-1 4.874532033555e-1 7.446144160351e-1 4.507879204531e-1 4.589129626676e-1 1.985650871386e-1 5.107408812600e-1 4.512246151340e-2 2.434470818490e-2 8.778893989615e-3 3.856737186126e-2 4.753505906027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013707397490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899377600909e-1 5.133274338159e-1 4.697252741336e-1 7.660583418602e-1 4.343072121733e-1 4.764213283619e-1 1.721691790897e-1 5.263900392434e-1 4.701732185453e-2 2.601128254646e-2 4.012353458947e-3 3.871530343311e-2 4.961456742763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980110188900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939738370423e-1 5.863252446864e-1 3.781561702704e-1 5.805078668035e-1 3.954711085707e-1 5.508235544076e-1 2.928831718251e-1 5.207584913921e-1 5.034912699541e-2 6.143526838648e-2 6.421328231508e-2 5.180637384271e-2 5.340669236270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015961677610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959043577975e-1 5.076162616002e-1 4.454734066102e-1 7.563598193146e-1 4.795745393765e-1 5.062054243040e-1 1.911365767632e-1 4.734335314948e-1 4.664843734443e-2 3.387506462268e-2 6.974085618044e-3 2.590866639691e-2 4.685150636741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011771309062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932466665459e-1 5.087876414079e-1 4.620055344609e-1 7.597914842449e-1 4.591570470130e-1 4.961314405498e-1 1.876262513548e-1 4.837882485383e-1 4.829698641978e-2 3.082684689930e-2 7.668059384566e-3 2.883554394946e-2 4.560955829333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995194607686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781830966377e-1 5.189963966050e-1 4.406826752226e-1 7.519058611358e-1 4.531531158154e-1 5.030186853065e-1 1.779190134273e-1 5.061506209771e-1 4.594783229289e-2 3.303350784564e-2 2.913475841385e-3 3.414820085078e-2 4.914212572803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995749225391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802580455851e-1 5.173851930664e-1 4.412803055535e-1 7.540610779202e-1 4.605716348442e-1 5.019004799725e-1 1.789029498860e-1 4.981765708686e-1 4.548264311465e-2 3.325330319789e-2 3.890678125390e-3 3.235020526383e-2 4.823613799315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015080194705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005877006173e-1 5.069879616244e-1 4.618031484601e-1 7.519452468420e-1 4.617154326818e-1 5.080823706692e-1 1.841205558892e-1 4.774153945516e-1 4.966745944334e-2 3.515208857909e-2 5.574718034659e-3 2.719173841857e-2 4.483637889358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039669537814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110377356116e-1 5.039933444283e-1 4.810534821584e-1 7.614788830495e-1 5.002721532270e-1 4.871691343650e-1 1.860616385428e-1 4.482890951334e-1 4.827141910483e-2 2.887150103986e-2 1.311666436903e-2 2.447744749299e-2 4.557703929147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974078324611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982663216260e-1 5.868436595068e-1 4.205189878588e-1 5.484908718792e-1 3.973221428096e-1 5.047536036898e-1 2.883985968926e-1 5.543205420134e-1 4.963181447617e-2 4.234519685496e-2 7.154798891337e-2 6.397340463661e-2 4.766519345329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997421980786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972501425757e-1 5.830020179793e-1 3.759025260070e-1 6.087050726260e-1 4.069797021650e-1 5.114513368338e-1 2.883292516094e-1 5.401879272876e-1 6.127404331466e-2 6.652604073159e-2 5.020224995593e-2 5.762393447686e-2 4.998773522271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023901291381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013451337299e-1 5.058554252390e-1 4.596610992351e-1 7.599928844995e-1 4.550684180639e-1 5.067161300615e-1 1.781750241356e-1 4.922012770921e-1 4.945928002225e-2 3.456674675116e-2 3.271326507061e-3 3.008591592875e-2 4.750263011525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991502246508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000573636235e-1 5.802022108013e-1 4.088042218791e-1 5.946423113689e-1 3.761861592867e-1 5.323269854912e-1 2.974380501743e-1 5.226152913338e-1 5.282981673655e-2 5.461456861076e-2 5.756562875255e-2 6.044211511239e-2 5.377752333744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980000911724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907194754793e-1 5.873967785081e-1 3.820145208886e-1 5.545299136818e-1 4.238826136739e-1 5.429556379946e-1 3.060723118295e-1 5.074933206771e-1 4.652981625229e-2 6.503950038774e-2 6.878242096673e-2 5.068909067202e-2 5.389551071190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019986611193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008196031966e-1 5.051213176928e-1 4.619005005113e-1 7.691100374632e-1 4.529492182145e-1 4.798638586397e-1 1.774347083919e-1 5.101456625751e-1 4.632079119990e-2 2.702370206410e-2 4.796937549765e-3 3.528893273233e-2 4.921134096178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994896059403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801596624714e-1 5.166792940196e-1 4.577830678697e-1 7.542389845000e-1 4.417208515146e-1 4.940241134081e-1 1.800025611116e-1 5.057462259886e-1 4.745358504866e-2 3.058299249939e-2 3.626013745311e-3 3.641276796741e-2 4.646593925891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978410167360e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896341824717e-1 5.890577827157e-1 3.916244297077e-1 5.541154313352e-1 4.197798920410e-1 5.448994858416e-1 2.958553168148e-1 5.152189554319e-1 4.682762117584e-2 6.009332485076e-2 6.958545872717e-2 4.941616913268e-2 5.230211711390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998995320857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027634121847e-1 5.784050524207e-1 3.973460645340e-1 6.049414911803e-1 3.956262121132e-1 5.334256336825e-1 2.917576791763e-1 5.123642812314e-1 5.219594513106e-2 5.894044522308e-2 5.554248188686e-2 5.939852104847e-2 5.628810104405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018919963283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022771226466e-1 5.034678630874e-1 4.893457960287e-1 7.563079872598e-1 4.509104595343e-1 4.539697819032e-1 1.891481409259e-1 5.129551400199e-1 4.534651009936e-2 2.509458157821e-2 7.194619887743e-3 3.519256762169e-2 4.770939268968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995197534167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847983618752e-1 5.155702990404e-1 4.525560704600e-1 7.522752558643e-1 4.491203658895e-1 4.945755001442e-1 1.796703301571e-1 5.038834287788e-1 4.664725556557e-2 3.167144241305e-2 3.889948154393e-3 3.359350477803e-2 4.694577104610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973808504893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848427469965e-1 5.926210940582e-1 4.033519532210e-1 5.561450871655e-1 3.925029609316e-1 5.400524051744e-1 2.980959860350e-1 5.278950009821e-1 4.829862976185e-2 5.724861401781e-2 6.856176055212e-2 5.329706990065e-2 5.089519609625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027483731494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016644782646e-1 5.084055155008e-1 4.330414472977e-1 7.721853076111e-1 5.067416808964e-1 5.208148685311e-1 1.736742560027e-1 4.509722082820e-1 4.898656523788e-2 3.223082619902e-2 9.306318977208e-3 2.311083600011e-2 4.634942269294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995326090131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773875485217e-1 5.180895500902e-1 4.557745621802e-1 7.456881076369e-1 4.392070981197e-1 5.069597586853e-1 1.861009147468e-1 4.994022050332e-1 4.991675888154e-2 3.605425380817e-2 3.000102196323e-3 3.239860969377e-2 4.534662053748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989985058945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781089779219e-1 5.187113377151e-1 4.488654935828e-1 7.514974993811e-1 4.433008006921e-1 5.030051894438e-1 1.777811016314e-1 5.053693132892e-1 4.753653341893e-2 3.303348862155e-2 3.121118458586e-3 3.319535658476e-2 4.645884820410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035765645919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.196336231125e-1 4.962645354078e-1 4.797018282806e-1 7.471265924643e-1 4.853737059743e-1 4.821607228453e-1 2.035893949190e-1 4.627491228325e-1 4.763527079415e-2 2.566431987709e-2 1.383279255637e-2 2.765302200536e-2 4.438071484995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985407189910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826949204362e-1 5.883320429963e-1 3.899586365126e-1 5.862644836291e-1 3.945857438524e-1 5.362022585839e-1 3.029580507335e-1 5.156124715339e-1 5.060462811177e-2 6.285029564904e-2 5.795458596311e-2 5.951501343416e-2 5.787405847410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021792111411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052205319464e-1 5.032058679138e-1 4.725503396348e-1 7.633767348025e-1 4.587750053148e-1 4.692704428484e-1 1.822555495622e-1 5.053017256605e-1 4.589280836262e-2 2.678820068884e-2 5.541610661643e-3 3.499839678000e-2 4.861489723475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017188415091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988686974312e-1 5.053877216063e-1 4.680520523176e-1 7.527301035137e-1 4.479492528257e-1 4.919770052543e-1 1.945020829606e-1 4.955876008322e-1 4.793698482600e-2 3.049568076500e-2 6.544994591311e-3 3.142710804159e-2 4.572913012517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011352137173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925675349278e-1 5.090994707894e-1 4.617306984813e-1 7.525077969330e-1 4.493944426234e-1 4.924023662300e-1 1.967165253670e-1 4.936312271456e-1 4.788680767484e-2 3.036189020834e-2 7.841084868678e-3 3.123155803290e-2 4.598073389088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993696074774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000461022657e-1 5.786972619778e-1 4.076499790615e-1 5.800806845937e-1 4.009262023728e-1 4.715623951507e-1 3.032023992074e-1 5.637458322658e-1 5.284402511716e-2 4.806731776554e-2 6.859646659186e-2 6.701613224346e-2 5.126127616032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995419321023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.065504448932e-1 5.759816730651e-1 3.962281019241e-1 6.060050938712e-1 4.084368307268e-1 4.719093674581e-1 2.936238579649e-1 5.523977379138e-1 5.627463935215e-2 5.488356755338e-2 5.935890913209e-2 6.260119683560e-2 5.116790033290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008874791288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926725049853e-1 5.092604604430e-1 4.586889064475e-1 7.514188163080e-1 4.465986571548e-1 4.977489330884e-1 1.952027281349e-1 4.931896923528e-1 4.842858719692e-2 3.250868109134e-2 6.307900004686e-3 3.108255212504e-2 4.576637195513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013938654278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880688343322e-1 5.136365612630e-1 4.679282234368e-1 7.548066950961e-1 4.445785107850e-1 4.782454314534e-1 1.843814905658e-1 5.200919524370e-1 4.593889341257e-2 2.601771724481e-2 5.395597418096e-3 3.581057489133e-2 4.903817194202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998512191847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762211869227e-1 5.200903011735e-1 4.326820301662e-1 7.548459961760e-1 4.491031297074e-1 5.109043070888e-1 1.806590684325e-1 5.063512601638e-1 4.715832138164e-2 3.393212819801e-2 2.998849036477e-3 3.506588498026e-2 4.849972841974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995096420515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766699700523e-1 5.199993035690e-1 4.483996272667e-1 7.531601025858e-1 4.440783862173e-1 4.981637589392e-1 1.805122570016e-1 5.072840286376e-1 4.648998205270e-2 3.360117192715e-2 3.580737145448e-3 3.475220657369e-2 4.840488854671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017292353592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965466508893e-1 5.071171469968e-1 4.642158263592e-1 7.625924229525e-1 4.471643723021e-1 4.811334634311e-1 1.824294382364e-1 5.144156297246e-1 4.612242332978e-2 2.681776721700e-2 5.209272300431e-3 3.486442284045e-2 4.866351701275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994624793140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773181360970e-1 5.197960853714e-1 4.468186237709e-1 7.532361750782e-1 4.440438513707e-1 5.066355892686e-1 1.774870984192e-1 5.043885663114e-1 4.823077462016e-2 3.403281694212e-2 2.451322244750e-3 3.335457115793e-2 4.683118248735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993366591847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765396971286e-1 5.195210201153e-1 4.460418590807e-1 7.517354206243e-1 4.385993027099e-1 5.035676592263e-1 1.798568189928e-1 5.125372106570e-1 4.753593287035e-2 3.332245628041e-2 2.778822414252e-3 3.384673224417e-2 4.748365950267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997653922073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782505809862e-1 5.178690756342e-1 4.476163703968e-1 7.605909560462e-1 4.449099325434e-1 5.024724838501e-1 1.758436518270e-1 5.054878653808e-1 4.697152071302e-2 3.320548889488e-2 2.355388613581e-3 3.470862708791e-2 4.737198009863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997285854789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812815279126e-1 5.170872181575e-1 4.451033394420e-1 7.619327832361e-1 4.428984734567e-1 5.062279401562e-1 1.710765886409e-1 5.081967114612e-1 4.683132567149e-2 3.272068324781e-2 1.681607590052e-3 3.432198546367e-2 4.792567035323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020385442610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002923777647e-1 5.051381551130e-1 4.673379548626e-1 7.607664685551e-1 4.614365987041e-1 5.005065586711e-1 1.818557874393e-1 4.791847779233e-1 4.949220540288e-2 3.493975224696e-2 5.755717119853e-3 2.833614017582e-2 4.534294863130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993683252871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773107767698e-1 5.182275623078e-1 4.357235512884e-1 7.516664800969e-1 4.569142599400e-1 5.122375640545e-1 1.820176599949e-1 4.950706265060e-1 4.704256048947e-2 3.596964521874e-2 3.399768172286e-3 3.092637968153e-2 4.717641835024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017776269487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993772490178e-1 5.055410930580e-1 4.534720263349e-1 7.492378994179e-1 4.842795075712e-1 5.067722375257e-1 1.927244284473e-1 4.652266642433e-1 4.750368731144e-2 3.313877880589e-2 7.501856287441e-3 2.727694623178e-2 4.572389523470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997392744789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018796825584e-1 5.796371763209e-1 3.874111202828e-1 6.097247170385e-1 3.964080248838e-1 5.096042572691e-1 2.924139288594e-1 5.384693370013e-1 6.085757916806e-2 6.547199301125e-2 5.194722209338e-2 5.326307419322e-2 5.030463210921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014620632612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947142052316e-1 5.099296542770e-1 4.624120211427e-1 7.505045837089e-1 4.644164072133e-1 5.012392593556e-1 1.872269499731e-1 4.821127992308e-1 4.783407526213e-2 3.374911301819e-2 6.654743972229e-3 2.731075073336e-2 4.651606949298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983905830731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940308653733e-1 5.837525442711e-1 4.083024810889e-1 5.768753415656e-1 3.984673699284e-1 5.042305436654e-1 2.915070821700e-1 5.474674066848e-1 5.437941094181e-2 5.347208873122e-2 6.255972972479e-2 6.190359601247e-2 4.695737057298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995938246944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.064804267918e-1 5.777319384554e-1 4.142985363883e-1 5.920818382760e-1 3.961498323550e-1 5.027437546928e-1 2.907760499256e-1 5.374363897291e-1 5.579996880288e-2 5.700616835421e-2 6.062813935330e-2 5.719699735281e-2 4.760820646686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017909882716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015972306136e-1 5.037245826870e-1 4.611427957198e-1 7.498849867122e-1 4.870687360747e-1 4.983958003851e-1 1.942076200205e-1 4.616845925528e-1 4.698694687346e-2 3.175515444874e-2 8.604323476085e-3 2.757618504193e-2 4.528092810976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993819759161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831530961830e-1 5.163884823447e-1 4.504324525026e-1 7.568798420351e-1 4.440871296521e-1 5.009905870773e-1 1.747036151600e-1 5.065634134909e-1 4.718109370992e-2 3.122093077223e-2 2.787122948842e-3 3.234879312972e-2 4.708320015489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993598629079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785881962204e-1 5.181800092719e-1 4.375818555655e-1 7.517373269513e-1 4.509818602580e-1 5.070453373851e-1 1.816694071791e-1 5.040497892913e-1 4.607692078155e-2 3.293145789167e-2 3.262616237560e-3 3.293301146401e-2 4.856084058139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994882712147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813975235349e-1 5.177769393771e-1 4.422922666258e-1 7.528735210732e-1 4.547565319417e-1 5.027098064690e-1 1.776220081256e-1 5.017371060638e-1 4.573165642386e-2 3.315957486832e-2 3.269124227308e-3 3.275144620541e-2 4.880520721114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994440775364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801317881552e-1 5.176754701419e-1 4.498307257947e-1 7.558454939425e-1 4.444348316691e-1 5.049698970239e-1 1.762077499360e-1 5.012229047725e-1 4.807533559355e-2 3.357877227063e-2 2.689855274752e-3 3.324390080573e-2 4.653404998335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994508489162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836203645292e-1 5.160134756278e-1 4.503596607900e-1 7.605602407616e-1 4.456579823911e-1 4.972625384324e-1 1.727775316730e-1 5.070002617165e-1 4.652415483890e-2 3.196766165116e-2 2.376705300585e-3 3.268891619045e-2 4.769899525908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995496399986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823878177804e-1 5.166418877206e-1 4.455797736472e-1 7.604856449835e-1 4.493000429759e-1 5.060096030535e-1 1.719691084531e-1 5.022917888323e-1 4.749341811072e-2 3.227287983979e-2 1.876045718412e-3 3.206193049708e-2 4.712645837402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995033855428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805662141906e-1 5.169732425181e-1 4.494291867858e-1 7.578038542028e-1 4.469503002510e-1 5.022634439550e-1 1.764066417238e-1 5.013084995125e-1 4.771371333029e-2 3.292811341946e-2 2.425688204720e-3 3.362694432158e-2 4.663801301261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018304239798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995430868487e-1 5.070639586925e-1 4.772149734313e-1 7.579431848168e-1 4.508868792635e-1 4.678312186799e-1 1.827603195705e-1 5.132265857514e-1 4.545216955842e-2 2.546634658454e-2 5.478783882874e-3 3.646793196536e-2 4.896880075216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997072952724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785636367102e-1 5.183577356677e-1 4.454710805541e-1 7.543784132345e-1 4.480815134013e-1 5.059709657689e-1 1.788351793744e-1 5.028563637336e-1 4.813249373907e-2 3.345610468581e-2 2.715276484798e-3 3.373284094128e-2 4.652134842889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995676764028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816507763432e-1 5.166672368065e-1 4.503078711659e-1 7.593144031169e-1 4.432935249653e-1 5.020306729713e-1 1.750245972123e-1 5.036064717278e-1 4.797406859615e-2 3.373036077379e-2 2.387270013106e-3 3.307900334126e-2 4.661050699416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019547278248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991331989967e-1 5.069370475937e-1 4.501823712040e-1 7.608899810540e-1 4.816351006478e-1 5.024219301172e-1 1.824260978626e-1 4.744890108726e-1 4.744875824668e-2 3.360185584188e-2 5.668502799580e-3 2.779589504013e-2 4.691752797091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992775401549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978380271203e-1 5.838881687804e-1 3.914445374848e-1 5.878959837496e-1 4.072576227240e-1 5.385303235044e-1 2.905619614650e-1 5.121572124427e-1 4.939843187217e-2 6.250704954946e-2 5.994758306312e-2 5.652984455608e-2 5.481865523697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996601087958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761405028711e-1 5.192305274677e-1 4.496818466191e-1 7.569680107658e-1 4.429260592949e-1 4.994110178716e-1 1.805802051208e-1 5.055763219357e-1 4.756891329362e-2 3.381704699723e-2 2.559658585596e-3 3.510732898357e-2 4.703364815150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008259021616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881880582081e-1 5.141126067487e-1 4.687446093648e-1 7.569618868190e-1 4.421535240865e-1 4.725604237159e-1 1.817430552927e-1 5.221032981018e-1 4.593828270146e-2 2.563343345182e-2 5.440967366663e-3 3.539944868035e-2 4.927942707778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973828951850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938454060518e-1 5.879663197666e-1 3.940487936891e-1 5.811208379251e-1 3.854512584141e-1 5.468996092359e-1 2.803335003625e-1 5.264770852830e-1 5.040024366996e-2 5.657448287927e-2 6.174793433181e-2 5.732340009588e-2 5.164008014480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036509777707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154197272391e-1 4.979491293501e-1 4.745472584517e-1 7.718309072650e-1 4.712431904851e-1 4.703672420585e-1 1.799446301924e-1 4.951811460414e-1 4.627145738699e-2 2.685085269327e-2 8.859364565588e-3 2.954017525847e-2 4.850469671943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020816478375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953849629844e-1 5.088406375835e-1 4.475801860385e-1 7.691883129898e-1 4.677223656697e-1 5.011077070826e-1 1.749993184428e-1 4.903878049009e-1 4.736485464901e-2 3.623326715563e-2 4.784144380008e-3 2.935080088278e-2 4.787211561519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006101508042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832351567562e-1 5.138288367794e-1 4.442037861195e-1 7.743382254972e-1 4.537396916747e-1 4.996268262051e-1 1.717038031177e-1 4.995919237065e-1 4.661402273613e-2 3.431536618120e-2 1.627994241747e-3 3.559688117689e-2 4.767899384954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999939339701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794763421810e-1 5.165888811896e-1 4.476704963012e-1 7.534244829130e-1 4.546266443402e-1 4.983030740035e-1 1.823316330743e-1 4.995883475615e-1 4.665062113212e-2 3.512348739043e-2 2.874767295125e-3 3.579366258817e-2 4.748689973085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992452383646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783396918775e-1 5.193285194846e-1 4.464266404033e-1 7.521329257966e-1 4.442240504780e-1 5.077560468802e-1 1.785491447805e-1 5.001730177459e-1 4.908301164324e-2 3.369418521705e-2 2.467419253600e-3 3.416276552958e-2 4.611496455565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984718537660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896588294540e-1 5.868333494353e-1 3.841190648625e-1 5.894852617172e-1 3.940546263146e-1 5.475187523859e-1 2.900685552859e-1 5.203484272948e-1 5.026780151355e-2 6.214968262542e-2 5.970594406124e-2 5.557818765958e-2 5.493005504970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980314081781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953057542972e-1 5.855326949799e-1 3.947523192103e-1 5.816976407796e-1 3.919026697510e-1 5.436008821659e-1 2.883474066176e-1 5.197745661873e-1 5.052514690868e-2 5.783690743341e-2 6.341445553049e-2 5.607308297521e-2 5.155055494423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014201817451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929161418967e-1 5.109677618204e-1 4.756664322849e-1 7.585551651088e-1 4.467089767530e-1 4.666415668520e-1 1.836077379670e-1 5.181483755617e-1 4.590189827560e-2 2.518546357075e-2 5.912752071796e-3 3.526570432859e-2 4.872384095930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996557396694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804600860127e-1 5.172116989140e-1 4.479033184697e-1 7.555544463665e-1 4.479328483939e-1 5.030769065701e-1 1.779678816862e-1 5.026388289977e-1 4.780642223195e-2 3.313460897944e-2 2.506738298862e-3 3.372772093066e-2 4.663589084200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997275539339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797255277807e-1 5.183743716641e-1 4.415468255396e-1 7.573048076485e-1 4.450848825709e-1 5.078236260948e-1 1.756821533297e-1 5.079641690186e-1 4.720011087824e-2 3.295839772051e-2 2.052727656519e-3 3.325875877410e-2 4.829918066247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011603384938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924195569285e-1 5.105127494632e-1 4.433633600934e-1 7.536678689326e-1 4.752027970304e-1 5.104621431139e-1 1.845378231012e-1 4.803937276282e-1 4.768840719790e-2 3.320893124445e-2 5.704942329310e-3 2.764850837784e-2 4.679256949662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995050033386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803089974639e-1 5.177455886543e-1 4.504718456087e-1 7.549996503876e-1 4.410682333159e-1 5.058809369315e-1 1.764969799127e-1 5.038546104073e-1 4.832385823740e-2 3.339646479767e-2 2.657589171024e-3 3.334564182835e-2 4.649963666919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994318081281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834997720731e-1 5.168544970632e-1 4.421874305508e-1 7.502004610092e-1 4.569632947971e-1 5.011911402724e-1 1.800603920722e-1 5.001165397789e-1 4.542635033517e-2 3.290092015033e-2 3.845499818807e-3 3.248632659307e-2 4.858545676708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976408156240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944533801874e-1 5.861602380590e-1 4.319680946897e-1 5.484950913514e-1 3.876311763036e-1 4.957532143877e-1 2.965683054969e-1 5.585231856855e-1 4.998555572232e-2 4.335971930047e-2 7.244967772311e-2 6.447648881962e-2 4.658402851305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017916460603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925352628218e-1 5.122060332192e-1 4.660024096758e-1 7.553521464749e-1 4.693202870940e-1 4.965114886022e-1 1.842522226160e-1 4.800768195607e-1 4.748868632863e-2 3.225077834564e-2 7.247046210505e-3 2.780271217880e-2 4.687056747474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998393773955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776450392365e-1 5.193544279031e-1 4.463627210073e-1 7.588478575593e-1 4.442012408824e-1 5.049118105421e-1 1.757339176687e-1 5.071288337935e-1 4.767934020645e-2 3.418568587088e-2 2.115403509809e-3 3.265756450051e-2 4.756993127440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002004868528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819889258675e-1 5.152077182783e-1 4.535585142088e-1 7.614535162629e-1 4.429937973272e-1 4.996200170238e-1 1.799177307394e-1 5.028718248839e-1 4.768752950778e-2 3.413364086550e-2 3.215816236733e-3 3.313105968027e-2 4.622477764573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995483986625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789312494890e-1 5.176576477373e-1 4.427873146291e-1 7.534523998705e-1 4.539449298457e-1 5.058007907143e-1 1.805697205079e-1 4.968857332113e-1 4.735788387581e-2 3.522771509283e-2 3.313629115484e-3 3.267400454156e-2 4.688096799387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019756762414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961764586165e-1 5.070378147509e-1 4.634672409905e-1 7.702099110409e-1 4.507745232611e-1 5.025788824880e-1 1.776488094495e-1 4.885124895514e-1 4.956490411996e-2 3.342660788999e-2 5.483879957329e-3 2.903150423293e-2 4.584373606468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002285698991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823587417790e-1 5.163042165032e-1 4.530337755492e-1 7.628677548091e-1 4.404720013163e-1 5.065437447136e-1 1.720686895999e-1 5.025432151742e-1 4.948225848730e-2 3.670753645049e-2 1.680514766699e-3 3.271646573955e-2 4.550678410253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997473507889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760919742664e-1 5.194328318934e-1 4.491148447453e-1 7.559196069674e-1 4.473821188661e-1 4.989953287386e-1 1.779514156074e-1 5.071733176108e-1 4.664694248602e-2 3.498048071836e-2 2.879367227730e-3 3.309642738438e-2 4.780885137730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016077570526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931160145617e-1 5.103780634710e-1 4.471760561829e-1 7.583348869051e-1 4.795298770002e-1 5.071381728664e-1 1.822938901526e-1 4.766743951037e-1 4.770324842853e-2 3.381584016382e-2 5.846631631483e-3 2.700493092644e-2 4.706556313198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999366874191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822207704092e-1 5.167433785068e-1 4.458999786688e-1 7.642156728597e-1 4.506708787475e-1 5.009996362145e-1 1.727832223358e-1 5.024478753474e-1 4.669394633140e-2 3.339558830436e-2 1.889156886326e-3 3.336945404971e-2 4.803731552926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997752941204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831480083087e-1 5.153399957017e-1 4.436155856160e-1 7.635076411183e-1 4.513976674092e-1 5.024874548176e-1 1.729729817211e-1 5.029749068706e-1 4.662279646964e-2 3.292524483137e-2 2.284360239958e-3 3.304523785535e-2 4.743106024494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998159298211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795963877463e-1 5.174076614562e-1 4.465460797778e-1 7.537411549580e-1 4.425478566861e-1 5.043073058474e-1 1.810042661782e-1 5.089795531490e-1 4.753208775896e-2 3.177667125876e-2 2.975715926273e-3 3.458238592118e-2 4.716217154677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986762579795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925187922982e-1 5.861394475490e-1 3.965683220949e-1 5.938413646210e-1 3.822747985904e-1 5.412256238619e-1 2.876378886691e-1 5.243057037174e-1 5.141201828935e-2 5.871179493194e-2 5.768594920760e-2 6.032303810168e-2 5.411783786224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974646969244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941320597115e-1 5.865942769663e-1 3.789495153083e-1 5.790393116956e-1 4.016368097936e-1 5.516429499723e-1 2.838792739014e-1 5.220009125338e-1 4.836916897415e-2 6.101946256269e-2 6.401870953601e-2 5.071320346596e-2 5.265131482253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014704104670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916639155293e-1 5.104308748330e-1 4.614349728579e-1 7.681281775861e-1 4.486469190455e-1 4.806759727728e-1 1.760903881482e-1 5.167251665526e-1 4.647073223587e-2 2.646243357099e-2 4.136501889904e-3 3.437617371312e-2 4.946187593417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996162227986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775170739761e-1 5.186248244495e-1 4.528232765153e-1 7.530080089105e-1 4.429547202631e-1 4.975005804508e-1 1.797878035195e-1 5.075756769473e-1 4.728179330276e-2 3.464897029775e-2 2.890283337079e-3 3.458746127446e-2 4.696175474196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022024295437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993058623628e-1 5.065725629842e-1 4.615904969029e-1 7.653922082697e-1 4.569881467106e-1 4.803738246654e-1 1.769188887188e-1 5.111827728593e-1 4.626317326424e-2 2.673794301232e-2 3.832538374647e-3 3.695382339082e-2 4.991205392102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015997208061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958963927983e-1 5.087868325988e-1 4.422738078781e-1 7.655841987509e-1 4.678614853958e-1 5.112561247631e-1 1.762563064127e-1 4.856546706210e-1 4.882461895370e-2 3.351385743773e-2 3.532284938558e-3 2.946384526028e-2 4.709278225212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998004404288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794348951246e-1 5.174439887720e-1 4.504307217975e-1 7.620974220059e-1 4.401453786398e-1 5.045335041771e-1 1.758430639593e-1 5.041982243661e-1 4.847543750343e-2 3.428420578126e-2 2.176454498345e-3 3.283589703353e-2 4.610521062899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997645268521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784674235472e-1 5.180880293185e-1 4.406947059747e-1 7.625659945686e-1 4.475538655777e-1 5.051137551846e-1 1.725848930426e-1 5.085866317328e-1 4.677006768216e-2 3.461070182328e-2 1.686985959730e-3 3.275212234515e-2 4.817009176391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985814975846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868613355961e-1 5.864064106286e-1 4.001636818635e-1 5.881447500450e-1 3.844329568471e-1 5.361735309450e-1 2.976294569716e-1 5.206509999988e-1 5.166171304486e-2 5.998589794663e-2 5.958523980726e-2 5.992664688248e-2 5.419235526884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013811330832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966478283995e-1 5.078220426852e-1 4.508285928316e-1 7.546909768822e-1 4.666907571591e-1 5.030009942490e-1 1.839811140551e-1 4.875065705326e-1 4.750467590494e-2 3.302675887771e-2 5.207759099442e-3 2.938453286524e-2 4.751872729067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992817378546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765195810361e-1 5.198700019890e-1 4.424711645136e-1 7.535041708085e-1 4.438556796141e-1 5.082700210778e-1 1.786874992773e-1 5.062248111433e-1 4.802353989648e-2 3.328329449694e-2 2.524657607210e-3 3.274952598683e-2 4.683343109870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993007856503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766767113947e-1 5.187261940112e-1 4.510872553005e-1 7.534068401865e-1 4.357072076892e-1 5.009719462693e-1 1.806475784282e-1 5.125071517388e-1 4.780588264634e-2 3.232324972294e-2 2.770358214425e-3 3.352841046351e-2 4.684907043779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017700774420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975405116414e-1 5.074522391639e-1 4.468866768137e-1 7.542223902141e-1 4.810594587822e-1 5.062962792660e-1 1.877404396061e-1 4.752280767588e-1 4.717057844242e-2 3.363399699091e-2 6.892021234685e-3 2.663686034641e-2 4.694124515887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977806099580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899235664970e-1 5.862461335553e-1 3.836758376149e-1 5.708746562732e-1 4.087384028104e-1 5.476741420057e-1 2.967778434641e-1 5.143700704669e-1 4.858572362392e-2 6.133701274261e-2 6.606729889475e-2 5.177403758710e-2 5.176137404383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015056683118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925519008598e-1 5.105382862140e-1 4.640369349836e-1 7.597622725456e-1 4.453287903621e-1 4.814691833222e-1 1.795264275861e-1 5.196213327271e-1 4.652949070714e-2 2.634024449533e-2 4.774290418734e-3 3.565823239910e-2 4.891929649730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997292239060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787802636636e-1 5.186258311222e-1 4.427415029411e-1 7.558939555955e-1 4.414232091905e-1 5.072693079925e-1 1.796083972498e-1 5.063433380900e-1 4.820914022675e-2 3.327553188303e-2 2.833735749274e-3 3.508718516120e-2 4.720084019412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994318093059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787260737400e-1 5.184874120194e-1 4.450166683597e-1 7.597882328926e-1 4.484823512911e-1 5.062656859744e-1 1.730225779680e-1 5.032217680046e-1 4.741859434206e-2 3.229312503580e-2 1.998777976201e-3 3.246233189540e-2 4.713449356022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999682555304e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817503940953e-1 5.166035088846e-1 4.512974612526e-1 7.554147298892e-1 4.474336181227e-1 4.981260002558e-1 1.804782610658e-1 5.049875433066e-1 4.656687893950e-2 3.228000015381e-2 3.325669895520e-3 3.362337668987e-2 4.779511275233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999421002014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828538445291e-1 5.155122893134e-1 4.548290265958e-1 7.547843803386e-1 4.436717698369e-1 4.944270663972e-1 1.807686834267e-1 5.072199773434e-1 4.713646694093e-2 3.206639562963e-2 3.954148670902e-3 3.515984857250e-2 4.703710441866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017494622239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995219227985e-1 5.057813377157e-1 4.882839576072e-1 7.451786454591e-1 4.501755023590e-1 4.558291468578e-1 1.953753337519e-1 5.161179586256e-1 4.483161193470e-2 2.441701176498e-2 8.159005558101e-3 3.608383437241e-2 4.773935343437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992327098094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807139446131e-1 5.176917680464e-1 4.410887856529e-1 7.515119085582e-1 4.491362233272e-1 5.028296569813e-1 1.784538176956e-1 5.061575130910e-1 4.590257731441e-2 3.261339487050e-2 2.784113880754e-3 3.437278281562e-2 4.907061124675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995462786442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815279982431e-1 5.171911233273e-1 4.502954687624e-1 7.608526222180e-1 4.439287904384e-1 5.024495638458e-1 1.720932053605e-1 5.054990656393e-1 4.764185287286e-2 3.188122795004e-2 2.242581279175e-3 3.297114877435e-2 4.688813773045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997869648033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834324383445e-1 5.150222695382e-1 4.549866224126e-1 7.558440859865e-1 4.483884675627e-1 4.964849377974e-1 1.801216071520e-1 5.003565921615e-1 4.740614801680e-2 3.140341259409e-2 3.986277284270e-3 3.429055650582e-2 4.614623267619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997249526089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828950517372e-1 5.159520499387e-1 4.486961401013e-1 7.553878825421e-1 4.470031362147e-1 4.995389898961e-1 1.796551585570e-1 5.060183194290e-1 4.680347552293e-2 3.092844749005e-2 3.878333584274e-3 3.328494713919e-2 4.720759393697e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998337698290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215204486303e0 4.003452233826e-1 1.176814043942e0 1.140703127506e0 1.871495902982e0 1.403052769763e-1 7.532556748399e-2 -6.963761567604e-2 5.298443562174e-3 1.666561120772e-2 1.258619684809e-2 9.575026183388e-3 3.656407588598e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995613456500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220090252842e0 3.974356290182e-1 1.697689736671e0 1.129740977514e0 1.357020525606e0 -1.597193614194e-2 7.388110845157e-2 8.843675672329e-2 4.024303342765e-3 1.116051673862e-2 1.255732150902e-2 1.470487843471e-2 4.843385790138e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980234204904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196034171118e0 4.113950955005e-1 1.695742685500e0 1.127782616120e0 1.337750799271e0 -1.101238209199e-2 7.668086052397e-2 9.790830881306e-2 3.921212536464e-3 1.143518654861e-2 1.292446347364e-2 1.506778979061e-2 4.603397800667e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992062093203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206201262975e0 4.053094818196e-1 1.163157070897e0 1.141213908702e0 1.874198255138e0 1.453415284230e-1 7.718661484878e-2 -6.847741737488e-2 5.062174652185e-3 1.727788765954e-2 1.243065762242e-2 9.784346432886e-3 3.376321407994e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997147123424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229205408303e0 3.929204092339e-1 1.697148201224e0 1.136627470345e0 1.348328317113e0 -1.570891097047e-2 7.458999199919e-2 8.708567148923e-2 3.975585767006e-3 1.106189464602e-2 1.250649854456e-2 1.466746407856e-2 4.739121651272e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989647226587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209515480076e0 4.032212463128e-1 1.692364263063e0 1.129564524607e0 1.349369369797e0 -1.189218392774e-2 7.546464466557e-2 9.417678722235e-2 4.178233008824e-3 1.122600157653e-2 1.284372849707e-2 1.478805363286e-2 4.827078056114e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997496785081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231153577283e0 3.922743442204e-1 1.171924036940e0 1.144345130468e0 1.867382765200e0 1.384914433013e-1 7.306899762282e-2 -6.791014867506e-2 5.074437017529e-3 1.611589291547e-2 1.270497134270e-2 9.013595991460e-3 3.857741453620e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990605102863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213395823081e0 4.032921612975e-1 1.661426902400e0 1.126111064883e0 1.386308819410e0 -4.805511025728e-3 7.661844631774e-2 8.022832867871e-2 3.795692305871e-3 1.144496863860e-2 1.258640654817e-2 1.541431169230e-2 4.787688635816e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949864430912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157417454263e0 4.324575347380e-1 1.119155763982e0 1.113735480038e0 1.840250999254e0 1.915565263787e-1 8.806018612501e-2 -4.457247381837e-2 5.366941686906e-3 1.742961167796e-2 1.521137855991e-2 9.559544466769e-3 4.235483559473e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983525458237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203047380842e0 4.083617772530e-1 1.667093962067e0 1.129642458172e0 1.361855240773e0 -4.091344797661e-3 7.932101817646e-2 8.976850841027e-2 4.088603762505e-3 1.138852983352e-2 1.249333383361e-2 1.550437904294e-2 5.051610868195e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981757107205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206143088498e0 4.068312574941e-1 1.678354435143e0 1.119975669576e0 1.369164741891e0 -7.894510498613e-3 7.677496469531e-2 8.510082531519e-2 3.834962755508e-3 1.138511087743e-2 1.248079621685e-2 1.507466216925e-2 4.531103071446e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979940574497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198137766889e0 4.101848775620e-1 1.704414075345e0 1.115511847527e0 1.332143024958e0 -1.108225889974e-2 7.908892130036e-2 1.028897684451e-1 4.183587845633e-3 1.126611465314e-2 1.317852168520e-2 1.506728324875e-2 4.957043937069e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971104380353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188772254462e0 4.165619512449e-1 1.675423428961e0 1.118186733953e0 1.346628314998e0 -3.954024846149e-3 7.919880895285e-2 1.017598494505e-1 4.055465694855e-3 1.158761074687e-2 1.307187554298e-2 1.515445853385e-2 4.657652658326e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967102976084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.178258568662e0 4.216140090477e-1 1.678281489342e0 1.113402834362e0 1.339380736529e0 -1.119839759009e-3 8.032191771342e-2 1.078948742385e-1 4.030847301005e-3 1.151346904687e-2 1.364211502045e-2 1.514351512207e-2 4.738439458277e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003770769503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236622796344e0 3.891084913479e-1 1.693687151343e0 1.149484795126e0 1.357603576388e0 -1.778985838821e-2 7.018064604307e-2 7.868686647797e-2 3.894833065661e-3 1.096824123355e-2 1.213786884116e-2 1.439337274564e-2 4.791988935287e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975681822294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195174125968e0 4.116301662006e-1 1.149871153598e0 1.127114828270e0 1.851076310730e0 1.630908021847e-1 8.168485900836e-2 -5.338229692631e-2 5.351177510088e-3 1.694556626467e-2 1.369025615032e-2 9.266466332412e-3 4.168407002782e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985587566873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210970142729e0 4.030615468728e-1 1.172446311017e0 1.130063830345e0 1.854163488401e0 1.520374805086e-1 7.592384602685e-2 -6.121285239598e-2 5.294418209560e-3 1.643370243723e-2 1.320682020758e-2 9.212459585527e-3 3.986372928701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.960779968307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.167772648485e0 4.268320065380e-1 1.666889785520e0 1.126892567648e0 1.322521670049e0 4.571464673256e-3 8.207682089263e-2 1.133982785007e-1 4.293821416945e-3 1.165059036489e-2 1.376000709300e-2 1.521946856710e-2 4.900838558267e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.185016962955e-2" y3="-9.559266671911e-3" z3="2.176580451016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189643912511e0" y3="6.974143283543e-1" z3="-1.155109691276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154236084449e0" y3="2.143628057421e0" z3="-3.699069007483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.280702171610e-2" y3="2.893427549664e0" z3="3.131710903322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517557887017e0" y3="-1.169632333842e-3" z3="5.302915685614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270808846134e0" y3="6.823172381229e-1" z3="-2.436039312901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277295931885e0" y3="2.197091889272e0" z3="-1.820245669205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517650922492e0" y3="2.872988117702e0" z3="1.254598476698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952618503786e0" y3="2.019902567479e-2" z3="2.102825716860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711454362640e0" y3="7.236631984586e-1" z3="-3.554952890346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688731212942e0" y3="2.147247657133e0" z3="-4.231953255311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910897686953e0" y3="2.895117487583e0" z3="-2.385218309527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378564876774e0" y3="-1.266033793875e-2" z3="-4.414440422803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183601694017e0" y3="6.919687723880e-1" z3="-1.290913463224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216936124489e0" y3="2.144251142816e0" z3="-3.589685400646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404143684447e0" y3="2.875494152454e0" z3="4.587378370276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881193353553e0" y3="-1.593621465499e-2" z3="1.262582327951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651630487283e0" y3="6.868324314434e-1" z3="-2.122381634649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662618825835e0" y3="2.188277704964e0" z3="-6.984261485090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865830820708e0" y3="2.854668539443e0" z3="3.874885865118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230274454705e1" y3="-8.770520595987e-3" z3="2.336372111777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106610338428e1" y3="7.025845296729e-1" z3="2.394771206915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631179727e1" y3="2.141166080837e0" z3="3.674309403753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227600238838e1" y3="2.863820379930e0" z3="3.866971919382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471775550861e1" y3="1.657583448418e-2" z3="-4.723549511631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351582480388e1" y3="6.946590730377e-1" z3="1.067932523294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346883240511e1" y3="2.150118471782e0" z3="-6.658282808010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474005105292e1" y3="2.904384683662e0" z3="-1.562215221736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724060063894e1" y3="-2.660850498973e-2" z3="-3.713538455489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593327588217e1" y3="7.397040775297e-1" z3="-4.178167728776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599069078735e1" y3="2.170692586314e0" z3="-1.679427481021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719039731174e1" y3="2.839424930287e0" z3="-9.987805406594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969355116744e1" y3="2.770932914392e-2" z3="-1.894393580362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846591679828e1" y3="7.412740584848e-1" z3="-1.761098793659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842265248178e1" y3="2.118634710718e0" z3="-1.816136584692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965785031486e1" y3="2.881476970416e0" z3="-3.102286462767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.387861977548e-2" y3="4.242915342885e0" z3="3.221894568785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236317200499e0" y3="4.954415366992e0" z3="3.543384801619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230356875981e0" y3="6.380995511506e0" z3="5.277904064719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.666692637919e-4" y3="7.091007429555e0" z3="5.749869356059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496754601324e0" y3="4.273795232149e0" z3="3.563195823072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255261098047e0" y3="4.975836009817e0" z3="4.617418614649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245142500877e0" y3="6.374104098408e0" z3="5.493320632324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478609500597e0" y3="7.110749435657e0" z3="4.224881370982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936841081731e0" y3="4.286733911103e0" z3="1.794922451319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722031736469e0" y3="4.977977721465e0" z3="3.719888432476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731778786354e0" y3="6.401041446793e0" z3="3.465194874357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928370092629e0" y3="7.069991556408e0" z3="9.663202453404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389301516551e0" y3="4.239853434078e0" z3="2.647870844955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152320432072e0" y3="4.960892671612e0" z3="2.449436138088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165541451242e0" y3="6.382615331082e0" z3="1.869345737898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390458822440e0" y3="7.051314527424e0" z3="9.897015838437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845063845100e0" y3="4.256551288031e0" z3="5.537817548070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613653314699e0" y3="4.956217322979e0" z3="4.503645795159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609504061747e0" y3="6.362747567051e0" z3="3.301814896670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849143027111e0" y3="7.053215013645e0" z3="2.922486243784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229651075765e1" y3="4.258409696973e0" z3="5.269828808971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107289223745e1" y3="4.971671731376e0" z3="6.273857034099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105756838250e1" y3="6.392989804540e0" z3="5.053699666171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230553710268e1" y3="7.118989380839e0" z3="4.219153875268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475247581236e1" y3="4.308431647762e0" z3="2.310994773274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354408310069e1" y3="4.986311578374e0" z3="4.541063591040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354310783123e1" y3="6.398915357809e0" z3="4.990309300842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477245652049e1" y3="7.100848199665e0" z3="3.850453456186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721825151261e1" y3="4.271604879085e0" z3="4.306800078316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598418664203e1" y3="4.990829856748e0" z3="1.813206477260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597684033214e1" y3="6.389920227438e0" z3="2.550106602862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718881916684e1" y3="7.131369283102e0" z3="-3.871194575092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967714555217e1" y3="4.272285214042e0" z3="1.280724912038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843553110486e1" y3="4.938214301994e0" z3="1.400675195907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848577976966e1" y3="6.385156047018e0" z3="-3.419032293225e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968917784398e1" y3="7.106247444518e0" z3="3.767232428693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.608384489415e-2" y3="8.490202083693e0" z3="4.164727533661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224160737137e0" y3="9.221966419118e0" z3="3.841684056654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225744405566e0" y3="1.065648609488e1" z3="2.605472345905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.001444820253e-2" y3="1.137757446134e1" z3="5.065361505299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455826164288e0" y3="8.476277200636e0" z3="2.251983866747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201588691139e0" y3="9.165470445583e0" z3="2.532057860691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218091763918e0" y3="1.063671150348e1" z3="-2.130969517816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489194762316e0" y3="1.135879205780e1" z3="-3.138406263330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896880806619e0" y3="8.455659432597e0" z3="-3.609491860148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630012730082e0" y3="9.201859312063e0" z3="-2.456715841142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685140896608e0" y3="1.065518946874e1" z3="-4.652142289254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913672245868e0" y3="1.133906008658e1" z3="8.598934546163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415955720161e0" y3="8.470754246128e0" z3="-2.437977881685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155354508996e0" y3="9.230459676694e0" z3="-4.188970142722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151272450041e0" y3="1.064821846540e1" z3="-3.762338632882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360324965341e0" y3="1.131670028702e1" z3="1.402206652304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837482249967e0" y3="8.450186304751e0" z3="-1.424411823706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619758430517e0" y3="9.221432285132e0" z3="3.418180518080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611303107575e0" y3="1.059334585720e1" z3="1.023579900691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857215437969e0" y3="1.131099433865e1" z3="1.327463697663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232364554433e1" y3="8.454403857538e0" z3="6.526168918505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111183685546e1" y3="9.188608828874e0" z3="-2.872931973050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108300539463e1" y3="1.064178152454e1" z3="-4.572599933451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228673150382e1" y3="1.134576846570e1" z3="2.448213604332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479605776109e1" y3="8.500670486895e0" z3="1.369732488735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356092359541e1" y3="9.126617087926e0" z3="-2.304321977833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354277682218e1" y3="1.068729709625e1" z3="-2.995046759472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477976830300e1" y3="1.138194831909e1" z3="-2.155526456413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721555697741e1" y3="8.561717987633e0" z3="2.156965953205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598834157120e1" y3="9.241386726425e0" z3="1.146634810730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599361241224e1" y3="1.066883723265e1" z3="2.409933752505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723041359198e1" y3="1.134381876808e1" z3="1.234604408186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966399727397e1" y3="8.513572510216e0" z3="3.929628048760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842942945648e1" y3="9.233784403139e0" z3="3.160205019148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843189237794e1" y3="1.065852874623e1" z3="2.981752647498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967525095722e1" y3="1.136677934135e1" z3="2.937633408023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.841475657736e-3" y3="1.275899668151e1" z3="-3.258724689885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202087589350e0" y3="1.350266750065e1" z3="1.364758221743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225540002155e0" y3="1.491123108530e1" z3="6.844029783444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.064002617193e-2" y3="1.564883498258e1" z3="-3.100574342273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493064685682e0" y3="1.275540578807e1" z3="3.557963580280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256535588081e0" y3="1.345418366474e1" z3="-3.028713626607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276641146484e0" y3="1.493312085363e1" z3="-3.503909068859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488072178354e0" y3="1.563196248142e1" z3="9.389716050562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910495353811e0" y3="1.275083363235e1" z3="2.631217568436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688880693603e0" y3="1.346700078595e1" z3="1.955245901472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680579659380e0" y3="1.490484690330e1" z3="2.441892511751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912424087714e0" y3="1.560220670690e1" z3="3.518382232019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370768204829e0" y3="1.273724986594e1" z3="3.095399863231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146340742884e0" y3="1.345408877724e1" z3="3.529331361171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150620311785e0" y3="1.487341535314e1" z3="3.608643198148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378905269984e0" y3="1.554872998961e1" z3="2.495714488478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847868547729e0" y3="1.272167905367e1" z3="2.239491453569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599392631275e0" y3="1.343980535870e1" z3="2.840322637248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582768815440e0" y3="1.484423861273e1" z3="2.132396346757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806968331423e0" y3="1.557428881305e1" z3="-1.444897175412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229632124753e1" y3="1.273769290122e1" z3="2.415670355858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106650173290e1" y3="1.341243461485e1" z3="2.245204369847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109369165789e1" y3="1.483243236011e1" z3="-8.807550210821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233455820409e1" y3="1.556706988278e1" z3="6.465386345650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473339215190e1" y3="1.277913023028e1" z3="1.551102627649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353032684688e1" y3="1.346698001230e1" z3="2.559103528096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352490154984e1" y3="1.490361261868e1" z3="2.349910166436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477278092282e1" y3="1.563600034976e1" z3="3.063398608803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726037587032e1" y3="1.278595678124e1" z3="-7.194875097927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596963531875e1" y3="1.353358850263e1" z3="-2.496178452006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599845405433e1" y3="1.494814312071e1" z3="3.240394555477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722017299386e1" y3="1.562987627886e1" z3="3.960566045668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968676429805e1" y3="1.279128840726e1" z3="2.678042714557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848173216743e1" y3="1.351324234327e1" z3="2.471634202542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846491037742e1" y3="1.491005005990e1" z3="3.342946475273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969359891104e1" y3="1.562028450626e1" z3="2.856224730201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.971939057697e-4" y3="1.711044394747e1" z3="-7.824362490442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231110967242e0" y3="1.777895625199e1" z3="3.204541512202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217304569987e0" y3="1.919088796426e1" z3="3.266975074544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.155079362452e-2" y3="1.988308720890e1" z3="2.379865424004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473264784543e0" y3="1.703298743454e1" z3="2.596480991934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268134941614e0" y3="1.777865505693e1" z3="1.918770152049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264785584310e0" y3="1.916270889453e1" z3="2.746335359387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505744505352e0" y3="1.987377344382e1" z3="2.672666690420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902248696224e0" y3="1.700649073501e1" z3="3.342672552456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705006758897e0" y3="1.773585001078e1" z3="3.805652292044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719616678819e0" y3="1.916479998040e1" z3="3.171868354650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946398393917e0" y3="1.988201383716e1" z3="2.004602651032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398082268794e0" y3="1.697863092213e1" z3="-7.664494833990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120368645479e0" y3="1.773069785550e1" z3="-1.235452001542e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161865433993e0" y3="1.917817811588e1" z3="1.670273001978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382617303218e0" y3="1.985354527779e1" z3="9.917279556269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846929637446e0" y3="1.703112325449e1" z3="4.521960337755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640299851758e0" y3="1.773305853622e1" z3="9.259525097776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629013391253e0" y3="1.913159965029e1" z3="1.089696859589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859194993875e0" y3="1.983421290996e1" z3="1.475655853319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229863268171e1" y3="1.698811353668e1" z3="-2.513643349235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105769235188e1" y3="1.771970832241e1" z3="-1.966626980966e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108038321736e1" y3="1.912243928896e1" z3="1.124450147962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231193647986e1" y3="1.984900707056e1" z3="1.361451309283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479210788286e1" y3="1.703319120613e1" z3="2.258285778572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358367874423e1" y3="1.774401603090e1" z3="-1.724917273767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354312130364e1" y3="1.918175197364e1" z3="5.306148286460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475471387218e1" y3="1.987786346303e1" z3="3.275712221679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722494141728e1" y3="1.704849631491e1" z3="4.397892371850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599898115648e1" y3="1.775001051162e1" z3="3.165177682250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600392698578e1" y3="1.916398247675e1" z3="1.107729520498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721509270457e1" y3="1.984294116405e1" z3="4.735938870561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968700596385e1" y3="1.705875253413e1" z3="3.727640623889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845246121755e1" y3="1.776572659645e1" z3="4.292551322865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844494435383e1" y3="1.917381247999e1" z3="2.733868021708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967232632266e1" y3="1.989513489602e1" z3="2.167804975674e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.340284296475e-1" y3="1.654712190903e1" z3="-1.438652906171e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675197155098e0" y3="1.730596074670e1" z3="-1.297377554681e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301738053585e1" y3="1.735079054542e1" z3="-1.463514253115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.375888032436e0" y3="1.416686458904e1" z3="-1.580113378734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042712945083e1" y3="1.512354227981e1" z3="-1.379440283515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662415930753e1" y3="1.324517783989e1" z3="-1.300281224217e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148743142150e0" y3="9.744441897690e0" z3="-1.351888278356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906765172070e0" y3="8.838196803409e0" z3="-1.588147351473e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354133873201e1" y3="9.862653768192e0" z3="-1.475512852326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.092946369465e0" y3="8.708257102688e0" z3="-1.544141696586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043548534317e1" y3="8.691035225771e0" z3="-1.471840361403e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788791929086e1" y3="6.790322782200e0" z3="-1.269988992827e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775841974645e0" y3="2.633006694206e0" z3="-1.583576851672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537898186805e0" y3="2.632763279167e0" z3="-1.533356546082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393998975417e1" y3="2.618894514033e0" z3="-1.369548170977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283206133400e0" y3="1.471246749823e0" z3="-1.454192162262e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.774140497427e0" y3="1.524480606496e0" z3="-1.384765566331e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656508902993e1" y3="2.557884763001e-1" z3="-1.624980693828e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0096,.0218;-1.1896,.6974,-.1155;-1.1542,2.1436,-.3699;.0328,2.8934,.0313;2.5176,-.0012,.053;1.2708,.6823,-.2436;1.2773,2.1971,-.182;2.5177,2.873,.1255;4.9526,.0202,.021;3.7115,.7237,-.0355;3.6887,2.1472,-.0423;4.9109,2.8951,-.2385;7.3786,-.0127,-.0441;6.1836,.692,-.1291;6.2169,2.1443,-.359;7.4041,2.8755,.0459;9.8812,-.0159,.1263;8.6516,.6868,-.2122;8.6626,2.1883,-.0698;9.8658,2.8547,.3875;12.3027,-.0088,.2336;11.0661,.7026,.2395;11.0663,2.1412,.3674;12.276,2.8638,.3867;14.7178,.0166,-.0472;13.5158,.6947,.1068;13.4688,2.1501,-.0666;14.7401,2.9044,-.1562;17.2406,-.0266,-.3714;15.9333,.7397,-.4178;15.9907,2.1707,-.1679;17.1904,2.8394,-.0999;19.6936,.0277,-.0189;18.4659,.7413,-.1761;18.4227,2.1186,-.1816;19.6579,2.8815,-.3102;.0139,4.2429,.3222;-1.2363,4.9544,.3543;-1.2304,6.381,.5278;.0005,7.091,.575;2.4968,4.2738,.3563;1.2553,4.9758,.4617;1.2451,6.3741,.5493;2.4786,7.1107,.4225;4.9368,4.2867,.1795;3.722,4.978,.372;3.7318,6.401,.3465;4.9284,7.07,.0966;7.3893,4.2399,.2648;6.1523,4.9609,.2449;6.1655,6.3826,.1869;7.3905,7.0513,.099;9.8451,4.2566,.5538;8.6137,4.9562,.4504;8.6095,6.3627,.3302;9.8491,7.0532,.2922;12.2965,4.2584,.527;11.0729,4.9717,.6274;11.0576,6.393,.5054;12.3055,7.119,.4219;14.7525,4.3084,.2311;13.5441,4.9863,.4541;13.5431,6.3989,.499;14.7725,7.1008,.385;17.2183,4.2716,.0431;15.9842,4.9908,.1813;15.9768,6.3899,.255;17.1888,7.1314,-.0387;19.6771,4.2723,.1281;18.4355,4.9382,.1401;18.4858,6.3852,-.0034;19.6892,7.1062,.3767;-.0261,8.4902,.4165;-1.2242,9.222,.3842;-1.2257,10.6565,.2605;-.02,11.3776,.0507;2.4558,8.4763,.2252;1.2016,9.1655,.0253;1.2181,10.6367,-.2131;2.4892,11.3588,-.0314;4.8969,8.4557,-.3609;3.63,9.2019,-.2457;3.6851,10.6552,-.0465;4.9137,11.3391,.086;7.416,8.4708,-.2438;6.1554,9.2305,-.4189;6.1513,10.6482,-.0376;7.3603,11.3167,.1402;9.8375,8.4502,-.1424;8.6198,9.2214,.0342;8.6113,10.5933,.1024;9.8572,11.311,.1327;12.3236,8.4544,.0653;11.1118,9.1886,-.2873;11.083,10.6418,-.0457;12.2867,11.3458,.0245;14.7961,8.5007,.137;13.5609,9.1266,-.2304;13.5428,10.6873,-.2995;14.7798,11.3819,-.0216;17.2156,8.5617,.2157;15.9883,9.2414,.1147;15.9936,10.6688,.0241;17.2304,11.3438,.1235;19.664,8.5136,.393;18.4294,9.2338,.316;18.4319,10.6585,.2982;19.6753,11.3668,.2938;-.0068,12.759,-.0326;-1.2021,13.5027,.1365;-1.2255,14.9112,.0684;-.0206,15.6488,-.3101;2.4931,12.7554,.0356;1.2565,13.4542,-.3029;1.2766,14.9331,-.3504;2.4881,15.632,.0939;4.9105,12.7508,.2631;3.6889,13.467,.1955;3.6806,14.9048,.2442;4.9124,15.6022,.3518;7.3708,12.7372,.3095;6.1463,13.4541,.3529;6.1506,14.8734,.3609;7.3789,15.5487,.2496;9.8479,12.7217,.2239;8.5994,13.4398,.284;8.5828,14.8442,.2132;9.807,15.5743,-.1445;12.2963,12.7377,.2416;11.0665,13.4124,.2245;11.0937,14.8324,-.0881;12.3346,15.5671,.0647;14.7334,12.7791,.1551;13.5303,13.467,.2559;13.5249,14.9036,.235;14.7728,15.636,.3063;17.2604,12.786,-.0719;15.9696,13.5336,-.025;15.9985,14.9481,.324;17.2202,15.6299,.3961;19.6868,12.7913,.2678;18.4817,13.5132,.2472;18.4649,14.9101,.3343;19.6936,15.6203,.2856;.0004,17.1104,-.0782;-1.2311,17.779,.3205;-1.2173,19.1909,.3267;.0216,19.8831,.238;2.4733,17.033,.2596;1.2681,17.7787,.1919;1.2648,19.1627,.2746;2.5057,19.8738,.2673;4.9022,17.0065,.3343;3.705,17.7359,.3806;3.7196,19.1648,.3172;4.9464,19.882,.2005;7.3981,16.9786,-.0766;6.1204,17.7307,-.0012;6.1619,19.1782,.167;7.3826,19.8535,.0992;9.8469,17.0311,.0452;8.6403,17.7331,.0926;8.629,19.1316,.109;9.8592,19.8342,.1476;12.2986,16.9881,-.2514;11.0577,17.7197,-.002;11.0804,19.1224,.1124;12.3119,19.849,.1361;14.7921,17.0332,.2258;13.5837,17.744,-.1725;13.5431,19.1818,.0531;14.7547,19.8779,.0328;17.2249,17.0485,.4398;15.999,17.75,.3165;16.0039,19.164,.1108;17.2151,19.8429,.0474;19.687,17.0588,.3728;18.4525,17.7657,.4293;18.4449,19.1738,.2734;19.6723,19.8951,.2168;-.134,16.5471,-1.4387;6.6752,17.306,-1.2974;13.0174,17.3508,-1.4635;1.3759,14.1669,-1.5801;10.4271,15.1235,-1.3794;16.6242,13.2452,-1.3003;1.1487,9.7444,-1.3519;6.9068,8.8382,-1.5881;13.5413,9.8627,-1.4755;4.0929,8.7083,-1.5441;10.4355,8.691,-1.4718;17.8879,6.7903,-1.27;-1.7758,2.633,-1.5836;5.5379,2.6328,-1.5334;13.94,2.6189,-1.3695;1.2832,1.4712,-1.4542;8.7741,1.5245,-1.3848;16.5651,.2558,-1.625;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="175">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.185016962955e-2" y3="-9.559266671911e-3" z3="2.176580451016e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189643912511e0" y3="6.974143283543e-1" z3="-1.155109691276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154236084449e0" y3="2.143628057421e0" z3="-3.699069007483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.280702171610e-2" y3="2.893427549664e0" z3="3.131710903322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517557887017e0" y3="-1.169632333842e-3" z3="5.302915685614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270808846134e0" y3="6.823172381229e-1" z3="-2.436039312901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277295931885e0" y3="2.197091889272e0" z3="-1.820245669205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517650922492e0" y3="2.872988117702e0" z3="1.254598476698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952618503786e0" y3="2.019902567479e-2" z3="2.102825716860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711454362640e0" y3="7.236631984586e-1" z3="-3.554952890346e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688731212942e0" y3="2.147247657133e0" z3="-4.231953255311e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910897686953e0" y3="2.895117487583e0" z3="-2.385218309527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378564876774e0" y3="-1.266033793875e-2" z3="-4.414440422803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183601694017e0" y3="6.919687723880e-1" z3="-1.290913463224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216936124489e0" y3="2.144251142816e0" z3="-3.589685400646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404143684447e0" y3="2.875494152454e0" z3="4.587378370276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881193353553e0" y3="-1.593621465499e-2" z3="1.262582327951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651630487283e0" y3="6.868324314434e-1" z3="-2.122381634649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662618825835e0" y3="2.188277704964e0" z3="-6.984261485090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.865830820708e0" y3="2.854668539443e0" z3="3.874885865118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230274454705e1" y3="-8.770520595987e-3" z3="2.336372111777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106610338428e1" y3="7.025845296729e-1" z3="2.394771206915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106631179727e1" y3="2.141166080837e0" z3="3.674309403753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227600238838e1" y3="2.863820379930e0" z3="3.866971919382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471775550861e1" y3="1.657583448418e-2" z3="-4.723549511631e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351582480388e1" y3="6.946590730377e-1" z3="1.067932523294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346883240511e1" y3="2.150118471782e0" z3="-6.658282808010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474005105292e1" y3="2.904384683662e0" z3="-1.562215221736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724060063894e1" y3="-2.660850498973e-2" z3="-3.713538455489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593327588217e1" y3="7.397040775297e-1" z3="-4.178167728776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599069078735e1" y3="2.170692586314e0" z3="-1.679427481021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719039731174e1" y3="2.839424930287e0" z3="-9.987805406594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969355116744e1" y3="2.770932914392e-2" z3="-1.894393580362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846591679828e1" y3="7.412740584848e-1" z3="-1.761098793659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842265248178e1" y3="2.118634710718e0" z3="-1.816136584692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965785031486e1" y3="2.881476970416e0" z3="-3.102286462767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.387861977548e-2" y3="4.242915342885e0" z3="3.221894568785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236317200499e0" y3="4.954415366992e0" z3="3.543384801619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230356875981e0" y3="6.380995511506e0" z3="5.277904064719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.666692637919e-4" y3="7.091007429555e0" z3="5.749869356059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496754601324e0" y3="4.273795232149e0" z3="3.563195823072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255261098047e0" y3="4.975836009817e0" z3="4.617418614649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245142500877e0" y3="6.374104098408e0" z3="5.493320632324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478609500597e0" y3="7.110749435657e0" z3="4.224881370982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936841081731e0" y3="4.286733911103e0" z3="1.794922451319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.722031736469e0" y3="4.977977721465e0" z3="3.719888432476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731778786354e0" y3="6.401041446793e0" z3="3.465194874357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928370092629e0" y3="7.069991556408e0" z3="9.663202453404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389301516551e0" y3="4.239853434078e0" z3="2.647870844955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152320432072e0" y3="4.960892671612e0" z3="2.449436138088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165541451242e0" y3="6.382615331082e0" z3="1.869345737898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390458822440e0" y3="7.051314527424e0" z3="9.897015838437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845063845100e0" y3="4.256551288031e0" z3="5.537817548070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613653314699e0" y3="4.956217322979e0" z3="4.503645795159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609504061747e0" y3="6.362747567051e0" z3="3.301814896670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849143027111e0" y3="7.053215013645e0" z3="2.922486243784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229651075765e1" y3="4.258409696973e0" z3="5.269828808971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107289223745e1" y3="4.971671731376e0" z3="6.273857034099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105756838250e1" y3="6.392989804540e0" z3="5.053699666171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230553710268e1" y3="7.118989380839e0" z3="4.219153875268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475247581236e1" y3="4.308431647762e0" z3="2.310994773274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354408310069e1" y3="4.986311578374e0" z3="4.541063591040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354310783123e1" y3="6.398915357809e0" z3="4.990309300842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477245652049e1" y3="7.100848199665e0" z3="3.850453456186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721825151261e1" y3="4.271604879085e0" z3="4.306800078316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598418664203e1" y3="4.990829856748e0" z3="1.813206477260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597684033214e1" y3="6.389920227438e0" z3="2.550106602862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718881916684e1" y3="7.131369283102e0" z3="-3.871194575092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967714555217e1" y3="4.272285214042e0" z3="1.280724912038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843553110486e1" y3="4.938214301994e0" z3="1.400675195907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848577976966e1" y3="6.385156047018e0" z3="-3.419032293225e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968917784398e1" y3="7.106247444518e0" z3="3.767232428693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.608384489415e-2" y3="8.490202083693e0" z3="4.164727533661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224160737137e0" y3="9.221966419118e0" z3="3.841684056654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225744405566e0" y3="1.065648609488e1" z3="2.605472345905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.001444820253e-2" y3="1.137757446134e1" z3="5.065361505299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455826164288e0" y3="8.476277200636e0" z3="2.251983866747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201588691139e0" y3="9.165470445583e0" z3="2.532057860691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.218091763918e0" y3="1.063671150348e1" z3="-2.130969517816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489194762316e0" y3="1.135879205780e1" z3="-3.138406263330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896880806619e0" y3="8.455659432597e0" z3="-3.609491860148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630012730082e0" y3="9.201859312063e0" z3="-2.456715841142e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685140896608e0" y3="1.065518946874e1" z3="-4.652142289254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913672245868e0" y3="1.133906008658e1" z3="8.598934546163e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415955720161e0" y3="8.470754246128e0" z3="-2.437977881685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155354508996e0" y3="9.230459676694e0" z3="-4.188970142722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151272450041e0" y3="1.064821846540e1" z3="-3.762338632882e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360324965341e0" y3="1.131670028702e1" z3="1.402206652304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837482249967e0" y3="8.450186304751e0" z3="-1.424411823706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.619758430517e0" y3="9.221432285132e0" z3="3.418180518080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611303107575e0" y3="1.059334585720e1" z3="1.023579900691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857215437969e0" y3="1.131099433865e1" z3="1.327463697663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232364554433e1" y3="8.454403857538e0" z3="6.526168918505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111183685546e1" y3="9.188608828874e0" z3="-2.872931973050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108300539463e1" y3="1.064178152454e1" z3="-4.572599933451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228673150382e1" y3="1.134576846570e1" z3="2.448213604332e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479605776109e1" y3="8.500670486895e0" z3="1.369732488735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356092359541e1" y3="9.126617087926e0" z3="-2.304321977833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354277682218e1" y3="1.068729709625e1" z3="-2.995046759472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477976830300e1" y3="1.138194831909e1" z3="-2.155526456413e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721555697741e1" y3="8.561717987633e0" z3="2.156965953205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598834157120e1" y3="9.241386726425e0" z3="1.146634810730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599361241224e1" y3="1.066883723265e1" z3="2.409933752505e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723041359198e1" y3="1.134381876808e1" z3="1.234604408186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966399727397e1" y3="8.513572510216e0" z3="3.929628048760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842942945648e1" y3="9.233784403139e0" z3="3.160205019148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843189237794e1" y3="1.065852874623e1" z3="2.981752647498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967525095722e1" y3="1.136677934135e1" z3="2.937633408023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.841475657736e-3" y3="1.275899668151e1" z3="-3.258724689885e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202087589350e0" y3="1.350266750065e1" z3="1.364758221743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225540002155e0" y3="1.491123108530e1" z3="6.844029783444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.064002617193e-2" y3="1.564883498258e1" z3="-3.100574342273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493064685682e0" y3="1.275540578807e1" z3="3.557963580280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256535588081e0" y3="1.345418366474e1" z3="-3.028713626607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276641146484e0" y3="1.493312085363e1" z3="-3.503909068859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488072178354e0" y3="1.563196248142e1" z3="9.389716050562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910495353811e0" y3="1.275083363235e1" z3="2.631217568436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688880693603e0" y3="1.346700078595e1" z3="1.955245901472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680579659380e0" y3="1.490484690330e1" z3="2.441892511751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912424087714e0" y3="1.560220670690e1" z3="3.518382232019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370768204829e0" y3="1.273724986594e1" z3="3.095399863231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146340742884e0" y3="1.345408877724e1" z3="3.529331361171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150620311785e0" y3="1.487341535314e1" z3="3.608643198148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378905269984e0" y3="1.554872998961e1" z3="2.495714488478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847868547729e0" y3="1.272167905367e1" z3="2.239491453569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599392631275e0" y3="1.343980535870e1" z3="2.840322637248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582768815440e0" y3="1.484423861273e1" z3="2.132396346757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806968331423e0" y3="1.557428881305e1" z3="-1.444897175412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229632124753e1" y3="1.273769290122e1" z3="2.415670355858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106650173290e1" y3="1.341243461485e1" z3="2.245204369847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109369165789e1" y3="1.483243236011e1" z3="-8.807550210821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233455820409e1" y3="1.556706988278e1" z3="6.465386345650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473339215190e1" y3="1.277913023028e1" z3="1.551102627649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.353032684688e1" y3="1.346698001230e1" z3="2.559103528096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352490154984e1" y3="1.490361261868e1" z3="2.349910166436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477278092282e1" y3="1.563600034976e1" z3="3.063398608803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726037587032e1" y3="1.278595678124e1" z3="-7.194875097927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.596963531875e1" y3="1.353358850263e1" z3="-2.496178452006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599845405433e1" y3="1.494814312071e1" z3="3.240394555477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722017299386e1" y3="1.562987627886e1" z3="3.960566045668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968676429805e1" y3="1.279128840726e1" z3="2.678042714557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848173216743e1" y3="1.351324234327e1" z3="2.471634202542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846491037742e1" y3="1.491005005990e1" z3="3.342946475273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969359891104e1" y3="1.562028450626e1" z3="2.856224730201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.971939057697e-4" y3="1.711044394747e1" z3="-7.824362490442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231110967242e0" y3="1.777895625199e1" z3="3.204541512202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217304569987e0" y3="1.919088796426e1" z3="3.266975074544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.155079362452e-2" y3="1.988308720890e1" z3="2.379865424004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473264784543e0" y3="1.703298743454e1" z3="2.596480991934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268134941614e0" y3="1.777865505693e1" z3="1.918770152049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264785584310e0" y3="1.916270889453e1" z3="2.746335359387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505744505352e0" y3="1.987377344382e1" z3="2.672666690420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902248696224e0" y3="1.700649073501e1" z3="3.342672552456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705006758897e0" y3="1.773585001078e1" z3="3.805652292044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719616678819e0" y3="1.916479998040e1" z3="3.171868354650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.946398393917e0" y3="1.988201383716e1" z3="2.004602651032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398082268794e0" y3="1.697863092213e1" z3="-7.664494833990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120368645479e0" y3="1.773069785550e1" z3="-1.235452001542e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161865433993e0" y3="1.917817811588e1" z3="1.670273001978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382617303218e0" y3="1.985354527779e1" z3="9.917279556269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846929637446e0" y3="1.703112325449e1" z3="4.521960337755e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640299851758e0" y3="1.773305853622e1" z3="9.259525097776e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.629013391253e0" y3="1.913159965029e1" z3="1.089696859589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859194993875e0" y3="1.983421290996e1" z3="1.475655853319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229863268171e1" y3="1.698811353668e1" z3="-2.513643349235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105769235188e1" y3="1.771970832241e1" z3="-1.966626980966e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108038321736e1" y3="1.912243928896e1" z3="1.124450147962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231193647986e1" y3="1.984900707056e1" z3="1.361451309283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479210788286e1" y3="1.703319120613e1" z3="2.258285778572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358367874423e1" y3="1.774401603090e1" z3="-1.724917273767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354312130364e1" y3="1.918175197364e1" z3="5.306148286460e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475471387218e1" y3="1.987786346303e1" z3="3.275712221679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722494141728e1" y3="1.704849631491e1" z3="4.397892371850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599898115648e1" y3="1.775001051162e1" z3="3.165177682250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600392698578e1" y3="1.916398247675e1" z3="1.107729520498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721509270457e1" y3="1.984294116405e1" z3="4.735938870561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968700596385e1" y3="1.705875253413e1" z3="3.727640623889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845246121755e1" y3="1.776572659645e1" z3="4.292551322865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844494435383e1" y3="1.917381247999e1" z3="2.733868021708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967232632266e1" y3="1.989513489602e1" z3="2.167804975674e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.340284296475e-1" y3="1.654712190903e1" z3="-1.438652906171e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.675197155098e0" y3="1.730596074670e1" z3="-1.297377554681e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301738053585e1" y3="1.735079054542e1" z3="-1.463514253115e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.375888032436e0" y3="1.416686458904e1" z3="-1.580113378734e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042712945083e1" y3="1.512354227981e1" z3="-1.379440283515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662415930753e1" y3="1.324517783989e1" z3="-1.300281224217e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148743142150e0" y3="9.744441897690e0" z3="-1.351888278356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906765172070e0" y3="8.838196803409e0" z3="-1.588147351473e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354133873201e1" y3="9.862653768192e0" z3="-1.475512852326e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.092946369465e0" y3="8.708257102688e0" z3="-1.544141696586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043548534317e1" y3="8.691035225771e0" z3="-1.471840361403e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788791929086e1" y3="6.790322782200e0" z3="-1.269988992827e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775841974645e0" y3="2.633006694206e0" z3="-1.583576851672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537898186805e0" y3="2.632763279167e0" z3="-1.533356546082e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393998975417e1" y3="2.618894514033e0" z3="-1.369548170977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283206133400e0" y3="1.471246749823e0" z3="-1.454192162262e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.774140497427e0" y3="1.524480606496e0" z3="-1.384765566331e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656508902993e1" y3="2.557884763001e-1" z3="-1.624980693828e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0119,-.0096,.0218;-1.1896,.6974,-.1155;-1.1542,2.1436,-.3699;.0328,2.8934,.0313;2.5176,-.0012,.053;1.2708,.6823,-.2436;1.2773,2.1971,-.182;2.5177,2.873,.1255;4.9526,.0202,.021;3.7115,.7237,-.0355;3.6887,2.1472,-.0423;4.9109,2.8951,-.2385;7.3786,-.0127,-.0441;6.1836,.692,-.1291;6.2169,2.1443,-.359;7.4041,2.8755,.0459;9.8812,-.0159,.1263;8.6516,.6868,-.2122;8.6626,2.1883,-.0698;9.8658,2.8547,.3875;12.3027,-.0088,.2336;11.0661,.7026,.2395;11.0663,2.1412,.3674;12.276,2.8638,.3867;14.7178,.0166,-.0472;13.5158,.6947,.1068;13.4688,2.1501,-.0666;14.7401,2.9044,-.1562;17.2406,-.0266,-.3714;15.9333,.7397,-.4178;15.9907,2.1707,-.1679;17.1904,2.8394,-.0999;19.6936,.0277,-.0189;18.4659,.7413,-.1761;18.4227,2.1186,-.1816;19.6579,2.8815,-.3102;.0139,4.2429,.3222;-1.2363,4.9544,.3543;-1.2304,6.381,.5278;.0005,7.091,.575;2.4968,4.2738,.3563;1.2553,4.9758,.4617;1.2451,6.3741,.5493;2.4786,7.1107,.4225;4.9368,4.2867,.1795;3.722,4.978,.372;3.7318,6.401,.3465;4.9284,7.07,.0966;7.3893,4.2399,.2648;6.1523,4.9609,.2449;6.1655,6.3826,.1869;7.3905,7.0513,.099;9.8451,4.2566,.5538;8.6137,4.9562,.4504;8.6095,6.3627,.3302;9.8491,7.0532,.2922;12.2965,4.2584,.527;11.0729,4.9717,.6274;11.0576,6.393,.5054;12.3055,7.119,.4219;14.7525,4.3084,.2311;13.5441,4.9863,.4541;13.5431,6.3989,.499;14.7725,7.1008,.385;17.2183,4.2716,.0431;15.9842,4.9908,.1813;15.9768,6.3899,.255;17.1888,7.1314,-.0387;19.6771,4.2723,.1281;18.4355,4.9382,.1401;18.4858,6.3852,-.0034;19.6892,7.1062,.3767;-.0261,8.4902,.4165;-1.2242,9.222,.3842;-1.2257,10.6565,.2605;-.02,11.3776,.0507;2.4558,8.4763,.2252;1.2016,9.1655,.0253;1.2181,10.6367,-.2131;2.4892,11.3588,-.0314;4.8969,8.4557,-.3609;3.63,9.2019,-.2457;3.6851,10.6552,-.0465;4.9137,11.3391,.086;7.416,8.4708,-.2438;6.1554,9.2305,-.4189;6.1513,10.6482,-.0376;7.3603,11.3167,.1402;9.8375,8.4502,-.1424;8.6198,9.2214,.0342;8.6113,10.5933,.1024;9.8572,11.311,.1327;12.3236,8.4544,.0653;11.1118,9.1886,-.2873;11.083,10.6418,-.0457;12.2867,11.3458,.0245;14.7961,8.5007,.137;13.5609,9.1266,-.2304;13.5428,10.6873,-.2995;14.7798,11.3819,-.0216;17.2156,8.5617,.2157;15.9883,9.2414,.1147;15.9936,10.6688,.0241;17.2304,11.3438,.1235;19.664,8.5136,.393;18.4294,9.2338,.316;18.4319,10.6585,.2982;19.6753,11.3668,.2938;-.0068,12.759,-.0326;-1.2021,13.5027,.1365;-1.2255,14.9112,.0684;-.0206,15.6488,-.3101;2.4931,12.7554,.0356;1.2565,13.4542,-.3029;1.2766,14.9331,-.3504;2.4881,15.632,.0939;4.9105,12.7508,.2631;3.6889,13.467,.1955;3.6806,14.9048,.2442;4.9124,15.6022,.3518;7.3708,12.7372,.3095;6.1463,13.4541,.3529;6.1506,14.8734,.3609;7.3789,15.5487,.2496;9.8479,12.7217,.2239;8.5994,13.4398,.284;8.5828,14.8442,.2132;9.807,15.5743,-.1445;12.2963,12.7377,.2416;11.0665,13.4124,.2245;11.0937,14.8324,-.0881;12.3346,15.5671,.0647;14.7334,12.7791,.1551;13.5303,13.467,.2559;13.5249,14.9036,.235;14.7728,15.636,.3063;17.2604,12.786,-.0719;15.9696,13.5336,-.025;15.9985,14.9481,.324;17.2202,15.6299,.3961;19.6868,12.7913,.2678;18.4817,13.5132,.2472;18.4649,14.9101,.3343;19.6936,15.6203,.2856;.0004,17.1104,-.0782;-1.2311,17.779,.3205;-1.2173,19.1909,.3267;.0216,19.8831,.238;2.4733,17.033,.2596;1.2681,17.7787,.1919;1.2648,19.1627,.2746;2.5057,19.8738,.2673;4.9022,17.0065,.3343;3.705,17.7359,.3806;3.7196,19.1648,.3172;4.9464,19.882,.2005;7.3981,16.9786,-.0766;6.1204,17.7307,-.0012;6.1619,19.1782,.167;7.3826,19.8535,.0992;9.8469,17.0311,.0452;8.6403,17.7331,.0926;8.629,19.1316,.109;9.8592,19.8342,.1476;12.2986,16.9881,-.2514;11.0577,17.7197,-.002;11.0804,19.1224,.1124;12.3119,19.849,.1361;14.7921,17.0332,.2258;13.5837,17.744,-.1725;13.5431,19.1818,.0531;14.7547,19.8779,.0328;17.2249,17.0485,.4398;15.999,17.75,.3165;16.0039,19.164,.1108;17.2151,19.8429,.0474;19.687,17.0588,.3728;18.4525,17.7657,.4293;18.4449,19.1738,.2734;19.6723,19.8951,.2168;-.134,16.5471,-1.4387;6.6752,17.306,-1.2974;13.0174,17.3508,-1.4635;1.3759,14.1669,-1.5801;10.4271,15.1235,-1.3794;16.6242,13.2452,-1.3003;1.1487,9.7444,-1.3519;6.9068,8.8382,-1.5881;13.5413,9.8627,-1.4755;4.0929,8.7083,-1.5441;10.4355,8.691,-1.4718;17.8879,6.7903,-1.27;-1.7758,2.633,-1.5836;5.5379,2.6328,-1.5334;13.94,2.6189,-1.3695;1.2832,1.4712,-1.4542;8.7741,1.5245,-1.3848;16.5651,.2558,-1.625;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35872.2893047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35864.3824699</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8570148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36191.1410565</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.1882037</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8386472</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.2779430</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.1495748</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8092049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35862.8905234</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.6561217</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8300589</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.8547286</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.6579522</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8904004</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35857.2134723</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.3002479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9587534</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35854.0287965</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9118807</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0165510</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.8271440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.5052963</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0358027</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.4428263</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.1717124</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285786</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1057042</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.7610002</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300332</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8596946</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1830059</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296327</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7555110</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8526437</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288291</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6473315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6365640</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294637</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6058954</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5974689</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302684</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6024255</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6016719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304178</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6192877</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6136170</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301024</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.624022</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">8.929350098764e-3 -4.831721444577e-3 -1.932311072146e-2 -1.005489721614e-2 -3.562997618531e-3 -3.459439158825e-3 -2.133958519092e-2 1.376663448819e-2 -4.787997220333e-3 1.504383729866e-2 -2.827291561652e-3 -4.618770686505e-3 -1.570648689293e-2 1.850478721602e-2 4.727156805620e-3 -2.976206092073e-3 -1.946360147193e-2 1.279191019144e-5 6.306563639751e-3 2.167402947282e-2 4.104273433636e-3 -4.320366568488e-3 -1.666060906328e-2 -1.167043803701e-3 5.036626329610e-3 2.015456248431e-2 5.460342101292e-3 1.282918377139e-3 1.063399983651e-2 -6.146520445654e-3 -2.055801790736e-3 5.709981938360e-3 1.172575917176e-2 -4.718034443088e-3 -1.506165454692e-2 -9.344031448211e-3 3.513961066418e-2 -4.004250697660e-2 2.893182865633e-2 -9.528143419096e-3 -2.720094315983e-3 -1.204142444429e-2 1.209580385990e-2 -5.984154102168e-3 -2.663776393352e-2 -5.610906391593e-3 -5.883082209784e-3 4.989902413367e-3 2.541123128600e-2 -1.087947913570e-2 
1.760880116570e-2 -3.397763413989e-2 -2.187333111931e-2 -1.157499008456e-2 -2.014499873647e-2 2.815693345713e-2 -1.224676351750e-3 -9.353495871932e-4 1.835722288959e-2 -5.194758835956e-3 -1.679004273220e-3 -1.621828339450e-2 -1.117175855582e-2 6.961109742172e-3 -6.180226302854e-3 6.382760318282e-3 -8.786090121861e-3 -2.857440164732e-2 -8.301894169948e-3 1.753141083672e-2 3.250844496925e-2 1.310991814947e-2 -9.059267132447e-3 1.986338033141e-2 -1.100542416085e-2 1.297606824833e-4 1.288410083109e-2 -5.014205972304e-3 1.607424109310e-2 -1.841455260956e-3 -2.789542859201e-3 -1.783684308516e-2 4.299766447402e-2 -8.247401968079e-3 6.828037394164e-3 -2.341658635254e-3 6.627263260735e-3 -1.473306682497e-3 2.919571918949e-2 -1.030554974486e-2 1.836226954481e-2 2.666306196604e-3 1.704202889237e-2 -8.992309766163e-3 -9.725712608145e-4 6.560287344720e-3 1.102733540533e-3 1.333936955656e-3 -9.898237810446e-3 -8.015598492410e-3 1.156592926707e-4 -3.227380906966e-3 2.840727174569e-2 -4.471198215246e-3 2.304851934342e-3 
4.790516227847e-3 2.619241999518e-2 1.267951578868e-4 2.162292804905e-2 1.829218695904e-2 -2.756540173336e-2 -2.383713800882e-3 4.210253668454e-3 -9.088866630335e-3 2.892272750445e-2 -2.351494719436e-2 2.783358057990e-3 -3.486667360258e-2 2.747970281886e-2 -2.438593070919e-2 -9.417164384618e-3 1.479989769238e-2 -1.534377408798e-2 2.506322313742e-2 -2.450455241880e-2 1.664082038796e-3 9.208793618691e-3 -5.309880820529e-3 -1.612070392593e-2 -2.564230405856e-2 -4.409418275546e-3 -6.725884634145e-3 -5.814888910415e-3 -1.775730238283e-3 1.554138675878e-2 -1.661823209609e-2 -1.475077686504e-2 1.467045714558e-2 -2.553158692974e-3 -8.916140066434e-3 5.578941704593e-3 -1.707043855801e-2 1.365636626310e-2 -9.793639520314e-3 -1.611052308437e-2 -2.234875642543e-2 7.791691973565e-3 -6.104190654501e-4 2.452744903462e-2 1.607563098985e-2 -3.325079173356e-3 -8.467741625944e-3 -1.256743966693e-2 -9.359148497538e-4 5.623831506409e-3 4.100995222251e-4 9.529958402561e-3 -1.336317587579e-3 1.465639425215e-2 -2.975709378701e-3 
9.224876311984e-3 1.431731200649e-2 -1.311952992186e-2 -1.716687669667e-2 -1.207495362364e-2 3.650124199984e-2 -1.914031540582e-3 -7.298693471974e-3 -8.029333013141e-3 -4.726517589585e-3 -1.767793444692e-3 3.908641968462e-2 3.382875946671e-3 7.133499799430e-3 -2.346934120321e-2 -5.629270120647e-3 1.405277062192e-3 -2.448389726324e-2 1.750390888924e-2 -4.720336776082e-3 3.042639068563e-2 -1.426048063830e-2 7.823215905130e-3 -1.619672953327e-3 -8.852764606494e-3 1.255282987521e-3 1.451757086123e-3 8.098666728247e-3 -2.727192490373e-4 5.005308531134e-3 -1.295035287929e-2 -2.715341642872e-4 1.553452454772e-2 -1.249228728931e-2 7.770926851882e-3 -3.094107346106e-2 -1.839694602840e-2 1.048815066892e-2 7.958589853001e-3 8.483195604928e-3 2.040338890881e-4 -1.976165420139e-2 1.323972662239e-2 -9.440352300941e-3 2.771640924276e-3 8.764542957997e-3 -2.593614418832e-4 -6.121821073974e-4 -1.883010417742e-2 1.200701499159e-2 8.993615110269e-3 2.198356333204e-2 1.656133804941e-2 -1.752407664677e-2 1.259323253147e-2 
-1.233680063976e-3 4.876009478335e-2 5.878783360759e-3 7.702250540681e-4 -1.003655038134e-2 1.582709263853e-2 2.017712389734e-2 1.525394376413e-2 -1.030720459892e-2 -1.920415865232e-2 -7.517321956725e-3 1.896276847191e-2 -3.148626267599e-3 -4.538804327050e-3 -1.022859579318e-2 -3.038263591480e-2 -1.694336212941e-2 -3.309283223408e-3 -8.522135170578e-3 -1.747561291205e-2 1.128426844063e-2 4.406406312290e-3 -1.590934219822e-2 2.792373089376e-2 1.139124619546e-2 2.446615217627e-2 -1.677502415590e-2 -2.232745328628e-2 -1.461343620136e-2 3.036529713499e-2 -1.459561549772e-2 3.681288060765e-2 -2.527746972363e-2 2.913022658456e-3 -1.248803492288e-2 -1.088514356098e-3 -4.673768571448e-3 -4.491564328285e-2 -1.039754028286e-2 1.002182894530e-2 3.461187779031e-2 -1.033061954063e-2 4.693685500734e-3 -1.144222544135e-2 4.930251063007e-3 2.324332387025e-2 5.257913827431e-3 1.434239591454e-2 -2.000909860422e-3 -7.417736187356e-3 3.096463118463e-3 -1.203094642543e-2 2.288339532007e-2 -1.531344163875e-2 -4.766821361249e-3 
1.160663303305e-2 1.398327904166e-2 -2.086858289002e-2 8.522494724319e-3 2.091853627487e-2 -4.135100521489e-3 1.057700776572e-2 -4.989306937816e-3 -2.881498625551e-2 2.435628869308e-2 4.757120102153e-2 8.473939146034e-3 1.854712236666e-2 -6.081532773735e-3 -1.188301946725e-2 -6.596218021359e-3 -1.174117909391e-2 5.627486294590e-3 2.236619683656e-2 -1.630747682528e-3 -2.621239627915e-2 -7.447743113502e-3 -1.079792483816e-2 6.549715790500e-3 2.209161764005e-3 -7.757758196970e-3 1.034931739300e-2 -3.527517455335e-2 -2.264052261896e-2 -4.774446502671e-3 5.172684539963e-2 -1.481456351821e-2 8.551266837987e-3 -3.305844037581e-2 1.704363873802e-3 2.710989351614e-3 6.641871884744e-3 -1.203183974063e-3 2.711097857393e-2 -4.064378111945e-2 -1.729531400947e-2 1.101271390346e-2 1.322754640884e-2 -6.497020272419e-3 9.601884280338e-3 -3.442935157716e-2 -3.286187656823e-2 1.058397563769e-2 8.894233288587e-3 1.924163939207e-2 3.605869451942e-2 2.325115316988e-2 6.363048570514e-3 1.909292218873e-2 2.968101120650e-2 
3.823339047490e-3 1.202103697058e-2 -3.650031940881e-2 -5.133528002841e-3 1.478219512625e-2 -1.806608116969e-3 8.012375104840e-3 1.556847572188e-2 3.614162101134e-2 -2.297753707847e-3 3.363064806239e-2 -2.516616215145e-2 -1.578784144761e-2 -1.147183099591e-2 -2.427370729598e-2 -1.789128340939e-2 7.658221349415e-4 -1.089657519961e-3 1.907074170598e-2 7.964051425714e-3 -3.453898466276e-2 -1.300517685645e-2 -7.632843055632e-3 3.831654506215e-2 -9.963491290067e-3 -2.203701971294e-3 -4.114755991144e-3 -3.075309218416e-3 -6.748832788060e-3 2.713111945711e-2 -1.867404459081e-3 -1.512751924117e-2 -1.821553508727e-2 3.322961381047e-2 -2.176397382265e-2 2.930899679091e-3 -8.513463240631e-3 -5.027725791524e-3 -2.001004957424e-3 -4.875666770030e-3 -3.929953280977e-3 5.920975520809e-3 4.665437724770e-3 -3.464921195020e-2 2.234811080559e-3 -2.396419482362e-3 2.130363727089e-2 -1.911797884813e-2 -1.382142439048e-3 -3.756089049354e-3 1.538022803885e-2 1.511593832401e-2 -2.023573390884e-2 -1.058690318275e-2 1.368306356306e-2 
-2.177613105133e-3 2.611392923410e-2 -7.930470910557e-3 -2.408255799115e-2 -1.610709591173e-3 9.116700214377e-3 5.753807640442e-3 1.561486491490e-2 9.421364640000e-3 5.980960489886e-3 -3.285398554421e-2 -9.388967862906e-3 -1.618840959692e-2 -6.492869253118e-3 -3.432862200448e-3 -1.412123996178e-2 1.568432753351e-4 2.933725775117e-2 6.159869211320e-3 -1.971356040182e-2 5.580265977866e-3 -3.601248090399e-3 -3.437958632052e-3 -4.490002937076e-3 -6.196142557123e-3 -1.299635167822e-2 1.775296643573e-2 -1.006467738964e-2 -5.632828729179e-3 2.714260352056e-2 3.836056180190e-3 1.264736280598e-2 -1.357247151504e-2 -5.068210004131e-3 -2.212607799573e-2 3.543786489694e-3 1.250658055567e-2 2.297570971433e-2 5.032871248771e-3 -5.164335377502e-3 -3.780987928045e-3 2.221609191615e-2 -6.355682828513e-3 -1.765125200055e-3 -1.980435478782e-2 -1.253805229338e-2 -1.403078387553e-2 -1.982285978490e-2 9.119833844443e-3 -1.748453696255e-3 1.884124064139e-3 -4.025332130666e-3 -2.114106455716e-3 -2.023621557372e-2 -5.152600794837e-4 
-1.093745108156e-2 -2.454250999587e-3 6.790938207049e-3 -1.115176538448e-3 -6.115679789730e-3 8.188103345034e-3 -2.289385222114e-2 2.372249177124e-3 -1.019365120410e-3 1.841640356448e-2 9.786224380738e-3 7.445070196347e-4 -1.605973930401e-2 -5.735034198806e-3 1.005506849953e-2 -1.081290438555e-2 -1.541512297345e-2 -7.679932472603e-3 1.810941785931e-2 2.409936842772e-2 5.277193812559e-3 1.126298002288e-2 4.318679054514e-3 -1.515594125854e-2 -2.062832790774e-3 -8.340877118215e-3 -1.821131110287e-2 -3.553420620745e-2 -4.153348126538e-2 1.778878364078e-2 -1.698526618134e-2 -9.160281570050e-3 7.794147289932e-3 -6.039319700248e-3 5.718113081420e-3 -2.022243718040e-2 -2.692910196942e-2 -3.214595013141e-3 2.007233392090e-3 3.179769348903e-2 -3.849171607168e-3 9.776559473607e-3 5.848120084998e-3 2.677295273190e-2 1.023995269567e-2 2.392405779613e-2 2.488428848200e-3 5.981363004239e-3 -1.260682041690e-2 2.320414022009e-2 -1.978365528868e-5 -1.366276926171e-2 1.202784097869e-2 2.820337712371e-2 -1.301546762827e-2 
2.567364524419e-2 2.366323578125e-2 3.255677393137e-2 -7.999128506653e-4 2.737778110793e-2 -1.092898301999e-2 -7.246125084787e-4 9.876012355691e-3 8.118843081749e-3 -1.354383009911e-2 2.890459369971e-2 3.528601744486e-3 3.547184726574e-2 8.806341321198e-3 -1.281600442473e-2 -1.809986531152e-2 -1.010569747743e-2 -8.496568825250e-3 -1.488312733993e-2 1.850797712220e-2 3.974624574084e-3 -1.700977841106e-2 1.449566689157e-2 -4.572860885538e-3 1.550472847822e-2 7.164578186704e-3 1.051268624604e-2 7.834319136342e-3 -2.222101848955e-2 -2.494216223407e-3 2.415526406902e-2 -3.919205068566e-3 1.631591512221e-2 -4.158834148378e-3 -5.996908110434e-3 8.125592352901e-3 -7.616512536910e-3 6.070851649363e-3 -1.053901624941e-2 -7.824703301206e-3 9.176335148490e-3 6.207523149288e-3 -2.133107705436e-2 7.777370341832e-3 -1.471889962938e-2 -2.020179483779e-4 2.197662529921e-3 -9.975872147974e-3 1.532364626701e-2 5.422657761535e-3 1.092674521426e-2 2.591326260026e-4 5.727210855089e-3 1.817181999341e-2 -2.368850997747e-2 
1.240389749751e-2 2.998761956480e-2 1.486634993786e-3 -6.756019958095e-3 4.635479154952e-3 -2.334820998861e-2 1.524101156962e-2 -3.062654062374e-3 3.265368633548e-2 -5.406685190498e-3 -1.515556076627e-3 -1.663927138455e-2 1.084933628660e-4 -7.014579591652e-3 8.629472533411e-3 1.472325059986e-2 -6.697374406053e-3 -2.595481611684e-3 -3.989314405897e-3 4.407052226452e-3 7.804574556318e-3 1.815902169169e-2 1.627231350049e-2 -7.238196577019e-4 -1.793382487567e-3 1.309562888281e-2 -8.362701218171e-4 -2.148749349623e-3 -8.662254278184e-3 1.344833790025e-3 -7.889143538202e-3 2.649018777647e-2 -5.756305260176e-3 -1.673042735038e-2 -1.196737939721e-2 3.181122738396e-2 1.979985708576e-2 -5.095160252478e-3 5.152594679097e-4 -1.045071128890e-2 -1.186642105926e-2 1.227648462158e-2 -2.792296058568e-2 7.115199260638e-5 2.834214597762e-4 -9.100034712603e-3 3.282311385055e-2 -3.177974602870e-2 -3.180293358942e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">2.167077770660e-2 1.448869956271e-1 1.509487911404e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.172684539963e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.594369294450e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.172684539963e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016334629123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952452552170e-1 5.087396414732e-1 4.656540015837e-1 7.513465306180e-1 4.556502159500e-1 4.999868231962e-1 1.882269430662e-1 4.877220209095e-1 4.894799832600e-2 3.165350684312e-2 6.510397572270e-3 3.113139022205e-2 4.551990414588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022444722620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027090093913e-1 5.037116599205e-1 4.686033009096e-1 7.632009875108e-1 4.575562544743e-1 4.729012077825e-1 1.833671372892e-1 5.079262210855e-1 4.627353048915e-2 2.656247371974e-2 5.707357278563e-3 3.508011344018e-2 4.884546932855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988637247330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903580872053e-1 5.853469939641e-1 3.933989206575e-1 5.792293018688e-1 4.015357945005e-1 5.354720731575e-1 3.056127010683e-1 5.091025973181e-1 4.951858151814e-2 6.434610729222e-2 6.200208075347e-2 5.663132776748e-2 5.608268025884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033247809547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159975685998e-1 4.986225896239e-1 4.705098481412e-1 7.516788549397e-1 4.934707642464e-1 4.931373007914e-1 1.957784561767e-1 4.549397302142e-1 4.795809129794e-2 2.826924863035e-2 1.253623268799e-2 2.578043393468e-2 4.456869026316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012984267321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950064282020e-1 5.088777876176e-1 4.545147003493e-1 7.575119777761e-1 4.581907039439e-1 5.025190411597e-1 1.884232972122e-1 4.873527035548e-1 4.766448283230e-2 3.066239549229e-2 6.419875415783e-3 2.937306238546e-2 4.646781137949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997066848421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001881277996e-1 5.812571915895e-1 4.023253276363e-1 5.937064128794e-1 3.967857248503e-1 4.884860866752e-1 2.929696589537e-1 5.562035256886e-1 5.652925656958e-2 5.604438937479e-2 6.024615023826e-2 6.263987362702e-2 4.968512253898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984445374348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975459904214e-1 5.837338594936e-1 3.974488819509e-1 5.836016881404e-1 3.881600620356e-1 4.998309945682e-1 2.876223929762e-1 5.638854258958e-1 5.342720914694e-2 5.002171058853e-2 6.470515008225e-2 6.435839992556e-2 5.010360912252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016973015531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910357454348e-1 5.101719867556e-1 4.583619853516e-1 7.588006822611e-1 4.603337967888e-1 4.962508279319e-1 1.918292029752e-1 4.863433264221e-1 4.762317571076e-2 3.148690829869e-2 7.139796291833e-3 3.069172857437e-2 4.690385273392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989148671976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793507113993e-1 5.180861958496e-1 4.560485200573e-1 7.508295461851e-1 4.327546693037e-1 4.968705736892e-1 1.813710678203e-1 5.112699297678e-1 4.716008679042e-2 3.075772042454e-2 3.763864972982e-3 3.419549958796e-2 4.669028612774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998878762135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761758522265e-1 5.202084348731e-1 4.433489416584e-1 7.527414024912e-1 4.533753126953e-1 5.035591521155e-1 1.798364791098e-1 5.018214155900e-1 4.660341629667e-2 3.504228780318e-2 3.414141706137e-3 3.425214302095e-2 4.849978254854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008950885537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955725833452e-1 5.096391168245e-1 4.289532320751e-1 7.465659751957e-1 4.731550987108e-1 5.154326655418e-1 1.894030315097e-1 4.844063933689e-1 4.646586391878e-2 3.479596226773e-2 6.726389941465e-3 2.879531663479e-2 4.903925620202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974055602314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916247674727e-1 5.843872884256e-1 4.062520754745e-1 5.711110183579e-1 3.827611604683e-1 5.397082422181e-1 2.983346599961e-1 5.218413113309e-1 4.950076844813e-2 5.711189244381e-2 6.765178183507e-2 5.293200185008e-2 5.083863399259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019522232651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981026500110e-1 5.063479027883e-1 4.614530711489e-1 7.695081545779e-1 4.522785372692e-1 4.994782857488e-1 1.790081483877e-1 4.916827814934e-1 4.828701349580e-2 3.196634485042e-2 4.111070791300e-3 3.037483820181e-2 4.692343388696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019626103989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996018935022e-1 5.056921344306e-1 4.660412338937e-1 7.586370099051e-1 4.603724283155e-1 4.752043466630e-1 1.840135058486e-1 5.080529589223e-1 4.534442031422e-2 2.706172953529e-2 5.191830928833e-3 3.568680227221e-2 4.872580945717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995651103503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923243700040e-1 5.830857935401e-1 3.940467497015e-1 5.929106809393e-1 4.077805568920e-1 5.339077720904e-1 3.038235350252e-1 4.990225454961e-1 5.047467863931e-2 6.321640301775e-2 5.992764453667e-2 5.818396426881e-2 5.694640935219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033688941195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144913460017e-1 4.989197881600e-1 4.666650535274e-1 7.578224084934e-1 4.792853757821e-1 4.966595661090e-1 1.952478822612e-1 4.642406419580e-1 4.788188145440e-2 2.992272003507e-2 1.087260172599e-2 2.551743313737e-2 4.616224254887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012808426299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949133687229e-1 5.099464225703e-1 4.531599927553e-1 7.546852265251e-1 4.673088334058e-1 5.061716225552e-1 1.850248315184e-1 4.804618687418e-1 4.730931845732e-2 3.298188513616e-2 5.826263118106e-3 2.842796812302e-2 4.659082466990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992896582021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953316006260e-1 5.838459437558e-1 3.875709529976e-1 6.009730878632e-1 3.961671579554e-1 4.984653042247e-1 2.917879515619e-1 5.536219795002e-1 5.850093181959e-2 5.925418526865e-2 5.632649616069e-2 6.063500018948e-2 5.041599009789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978398210900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953663010685e-1 5.849676801281e-1 4.084042630823e-1 5.627601054583e-1 3.925308935116e-1 4.996974450596e-1 2.965484650776e-1 5.583724902480e-1 5.105730348504e-2 4.637649563106e-2 6.931068643160e-2 6.451354028180e-2 4.849254143591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012990323257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901407896563e-1 5.113086611307e-1 4.620484998884e-1 7.480336354194e-1 4.667019310929e-1 4.969972502795e-1 1.975070079395e-1 4.785754094393e-1 4.767538675924e-2 3.065059392223e-2 8.377608645982e-3 2.919372969916e-2 4.577981938442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998034940041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789997770506e-1 5.184450078711e-1 4.485269937946e-1 7.608642951098e-1 4.451067459492e-1 5.055159343284e-1 1.741849959676e-1 5.023507538198e-1 4.796157733366e-2 3.240356359188e-2 2.050557310634e-3 3.473417950582e-2 4.689055840816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999806831259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829445428482e-1 5.162088144846e-1 4.450968599820e-1 7.550779195994e-1 4.508159404774e-1 4.991678876144e-1 1.794733391003e-1 5.054348753316e-1 4.556050422726e-2 3.331205840617e-2 3.223319309748e-3 3.474366490790e-2 4.874710497022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994365136101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781979742351e-1 5.196163743888e-1 4.387321596753e-1 7.476715824392e-1 4.479698739531e-1 5.049293705415e-1 1.813412603971e-1 5.083120776702e-1 4.551580100227e-2 3.316271261327e-2 3.060143028361e-3 3.566999787477e-2 5.018580828234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016063193438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945818814399e-1 5.098160189190e-1 4.522194344245e-1 7.543033790370e-1 4.882795609797e-1 5.026687205216e-1 1.886978557366e-1 4.654468476417e-1 4.664840587829e-2 3.214834341264e-2 8.229832012892e-3 2.665564850822e-2 4.636726492614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011071202992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970533340698e-1 5.083907576994e-1 4.513931064822e-1 7.390619525371e-1 4.721817090968e-1 5.019174406900e-1 1.948213518438e-1 4.836841737088e-1 4.665850560160e-2 3.418730524633e-2 7.364912909128e-3 2.720513919621e-2 4.715151391072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024145261743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985674935237e-1 5.055556583337e-1 4.660176213895e-1 7.736306531061e-1 4.546173589565e-1 4.775931402018e-1 1.788217279655e-1 5.071539065934e-1 4.657049267383e-2 2.649101867596e-2 5.047006518830e-3 3.497370410673e-2 4.910547969767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985444176615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933689636698e-1 5.876441587969e-1 3.856984198019e-1 5.605633010620e-1 4.250212194316e-1 5.439586813525e-1 2.998849828787e-1 5.072493965391e-1 4.704273292259e-2 6.404127635204e-2 6.835365738165e-2 4.989315845983e-2 5.272422796688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974287849119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880795922624e-1 5.897068528094e-1 4.000769029995e-1 5.951856188509e-1 3.652148464213e-1 5.422910288859e-1 2.841063608407e-1 5.298775267499e-1 5.244985955494e-2 5.402512133217e-2 5.417489714256e-2 6.606173970575e-2 5.303750156349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983372664703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991395810407e-1 5.799711056515e-1 4.051864826907e-1 5.848669023727e-1 3.988760275884e-1 5.333608178828e-1 2.963869143304e-1 5.077984259521e-1 5.008855131037e-2 5.713776705990e-2 6.431476906115e-2 5.459519773500e-2 5.165012202674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992467830342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947969018555e-1 5.813750826318e-1 3.967637489513e-1 5.886641763728e-1 4.059397468377e-1 5.330447719028e-1 3.014417814138e-1 5.051250466530e-1 5.032098267859e-2 6.459141240843e-2 6.091365688057e-2 5.461463646959e-2 5.487588528571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032729570084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159415062311e-1 4.971268437082e-1 4.637519246950e-1 7.793128126000e-1 4.631968892072e-1 4.771189849634e-1 1.741031766461e-1 5.021936702300e-1 4.703311678825e-2 2.672792225930e-2 5.897067878647e-3 3.200527023696e-2 4.832038463970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000230521883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765312487652e-1 5.173421611764e-1 4.475483745792e-1 7.548157360367e-1 4.463251077083e-1 4.972304836886e-1 1.826924164363e-1 5.088442990896e-1 4.634322945470e-2 3.395814354869e-2 2.565575564005e-3 3.779407738271e-2 4.823966845219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994451984256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795326608490e-1 5.173273065613e-1 4.573674856986e-1 7.472639596600e-1 4.370608108092e-1 4.941986125982e-1 1.849887992786e-1 5.105398981095e-1 4.694621166059e-2 3.212160258767e-2 4.268428173584e-3 3.594937985805e-2 4.688682841124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012256480867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933756044458e-1 5.096453785934e-1 4.408295581201e-1 7.566215673400e-1 4.706995940841e-1 5.153376147486e-1 1.846204719960e-1 4.777136005581e-1 4.960700435550e-2 3.497794238267e-2 5.330094932982e-3 2.771880129121e-2 4.577924801805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009826628469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974696755328e-1 5.080746148982e-1 4.426065271073e-1 7.595940740455e-1 4.622890888486e-1 5.147614538473e-1 1.796359836504e-1 4.830592058998e-1 4.986212514593e-2 3.361937144389e-2 4.702001820701e-3 2.866269143315e-2 4.548981479536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973856823513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910242976340e-1 5.862559668669e-1 4.032435009970e-1 5.758095011151e-1 3.827328509213e-1 5.371511254339e-1 2.957081693024e-1 5.242760288923e-1 5.066384765064e-2 5.662888877506e-2 6.431896629811e-2 5.512853731790e-2 5.091514230815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995585018528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814301255793e-1 5.156941972802e-1 4.624715153869e-1 7.505562945153e-1 4.472299291912e-1 4.915736748272e-1 1.877718950351e-1 4.938948496767e-1 4.804307224051e-2 3.405408281419e-2 5.054329458135e-3 3.257455580140e-2 4.523649672223e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997222182661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838442595202e-1 5.147981238273e-1 4.503848900043e-1 7.592175877204e-1 4.552419350135e-1 4.923981546357e-1 1.807573675564e-1 4.979697406191e-1 4.631429884610e-2 3.158758469601e-2 4.512580518252e-3 3.348650794565e-2 4.670915175792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000238453120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802916991676e-1 5.176364885026e-1 4.496298102823e-1 7.600653363534e-1 4.586884244505e-1 4.971994976858e-1 1.761728289692e-1 4.959081180152e-1 4.623498184543e-2 3.409618422897e-2 2.806597351297e-3 3.367032021374e-2 4.783816605402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996503820409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830545628253e-1 5.166036211773e-1 4.562946855470e-1 7.635782993787e-1 4.444539798873e-1 4.953976757069e-1 1.722866028189e-1 5.009886374723e-1 4.755897188651e-2 3.491315820206e-2 1.983982009896e-3 3.281080329029e-2 4.657884020662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000645841077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834039412728e-1 5.144834183003e-1 4.533477703009e-1 7.656523232265e-1 4.476521858096e-1 4.916320595541e-1 1.760537735636e-1 5.037365381705e-1 4.590624056688e-2 3.417191938017e-2 3.398076544688e-3 3.351545044578e-2 4.769214394105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998151915485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882486745823e-1 5.133437696385e-1 4.521850713799e-1 7.657553040180e-1 4.540353563128e-1 5.027463681575e-1 1.675845840372e-1 4.909552102513e-1 4.843395911825e-2 3.504063747760e-2 2.790047297534e-3 3.207858731395e-2 4.495434590011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000994587753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875540664256e-1 5.132081995793e-1 4.492537028254e-1 7.710925976437e-1 4.557089644445e-1 5.037608436822e-1 1.679765181375e-1 4.896394184350e-1 4.838810423044e-2 3.543902558514e-2 2.054969980563e-3 3.171509334353e-2 4.520308343974e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991819226478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807076241244e-1 5.167000633708e-1 4.524376505603e-1 7.464769863819e-1 4.468397326739e-1 5.015165337551e-1 1.886112203826e-1 4.935924564064e-1 4.878804142816e-2 3.548148896359e-2 3.715197732126e-3 3.147297772302e-2 4.547925297608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013157924204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926154595081e-1 5.096578586679e-1 4.813402655969e-1 7.411777036719e-1 4.407061901868e-1 4.633481867627e-1 2.000205751745e-1 5.222387995848e-1 4.543092796261e-2 2.475492656373e-2 8.208676386140e-3 3.566783162873e-2 4.799052250949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999632939604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788109320259e-1 5.177085011676e-1 4.459177036335e-1 7.600436859932e-1 4.466741547342e-1 5.023987814172e-1 1.763343589685e-1 5.053520968513e-1 4.722918614455e-2 3.345309341840e-2 2.442096282743e-3 3.578077277027e-2 4.748757619675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993265737608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804004432597e-1 5.185495012822e-1 4.482171522152e-1 7.456060116141e-1 4.484492261353e-1 4.992685156156e-1 1.840609013495e-1 5.044470820466e-1 4.700063158299e-2 3.292052805891e-2 4.312649349887e-3 3.275309854083e-2 4.727999655693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014519677317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988484649523e-1 5.057524961984e-1 4.945023342593e-1 7.359447944410e-1 4.479021153215e-1 4.518568245892e-1 2.036227994721e-1 5.147034352353e-1 4.493799578573e-2 2.451782162216e-2 9.809812196527e-3 3.494452665498e-2 4.717625658882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995039161871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762818922065e-1 5.188603013322e-1 4.487851112664e-1 7.425450840455e-1 4.419757752966e-1 5.054674801268e-1 1.916388628331e-1 5.024364017002e-1 4.849089635286e-2 3.544652601244e-2 4.520390179206e-3 3.270557771606e-2 4.588486280277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991761149332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760121542589e-1 5.214695118660e-1 4.406161307495e-1 7.495415894338e-1 4.417647095389e-1 5.062258668873e-1 1.784257539510e-1 5.125466313541e-1 4.769703558879e-2 3.280352576787e-2 2.601841230776e-3 3.392276467448e-2 4.813363403061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998307314369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747204402294e-1 5.206312438570e-1 4.494058885667e-1 7.511191626941e-1 4.375921066158e-1 5.012868507412e-1 1.796037559189e-1 5.146771484947e-1 4.732830983115e-2 3.251689115868e-2 2.559798226207e-3 3.871448529914e-2 4.815123273652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024751999226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063738229232e-1 5.002671366210e-1 4.825616218767e-1 7.684396183627e-1 4.524963328210e-1 4.618178815596e-1 1.830782454955e-1 5.076282109319e-1 4.559540360865e-2 2.582316571803e-2 7.741438685537e-3 3.542956374609e-2 4.749955687656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996485002762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790527339939e-1 5.180817277548e-1 4.486944020191e-1 7.580636739548e-1 4.464807912655e-1 5.004596866249e-1 1.792208090493e-1 5.032332156787e-1 4.682544929531e-2 3.399913479338e-2 2.583629320109e-3 3.239007901241e-2 4.739967000018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995549673197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825676249542e-1 5.165209069513e-1 4.472320951415e-1 7.584242568939e-1 4.488172426019e-1 5.028120157081e-1 1.769282264215e-1 4.998610171074e-1 4.768888564396e-2 3.364650371531e-2 3.191138493670e-3 3.138028152408e-2 4.647947804035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003204854518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836994368739e-1 5.152304160865e-1 4.546871446431e-1 7.520645124873e-1 4.467147609982e-1 4.992859326562e-1 1.794539023936e-1 5.036876432205e-1 4.820411270637e-2 3.308908859363e-2 3.645531041468e-3 3.686644729687e-2 4.657592552045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022008505293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029702541096e-1 5.036193331846e-1 4.920313274295e-1 7.525426758915e-1 4.536921499210e-1 4.545961306054e-1 1.930268442983e-1 5.089195793150e-1 4.487094955036e-2 2.423333290157e-2 8.899420290948e-3 3.525396202153e-2 4.735254577396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995199450351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821115032047e-1 5.162960110461e-1 4.519602241622e-1 7.547473198236e-1 4.464226383525e-1 5.015149800824e-1 1.794107301757e-1 4.984405679910e-1 4.812120174112e-2 3.467637524370e-2 3.375142704055e-3 3.198199580786e-2 4.614076001581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995295078160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837758432223e-1 5.165505821230e-1 4.499021408696e-1 7.639706573588e-1 4.525395003936e-1 4.977082513835e-1 1.696421102631e-1 4.998255178874e-1 4.671741759349e-2 3.275095644651e-2 2.116354948319e-3 3.237041230711e-2 4.742533336350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993088321133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797032843505e-1 5.183714732772e-1 4.513525187313e-1 7.531350297173e-1 4.494436148761e-1 4.948031377383e-1 1.804395101768e-1 5.020872586090e-1 4.729973167398e-2 3.221299344332e-2 3.904662737570e-3 3.372180531609e-2 4.661330048612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995751764994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803702975680e-1 5.167428968503e-1 4.661088378730e-1 7.458909009865e-1 4.466480839561e-1 4.860081335961e-1 1.915297219057e-1 4.962156051513e-1 4.777096411979e-2 3.385088475484e-2 6.119858820689e-3 3.330060882794e-2 4.519497058378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011444809031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939789997016e-1 5.088728707749e-1 4.786811457014e-1 7.519441066255e-1 4.503297958821e-1 4.628580454557e-1 1.915975769910e-1 5.126748804860e-1 4.495497536938e-2 2.569860781042e-2 7.854457864635e-3 3.409043050559e-2 4.790891586254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996181113046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810222550741e-1 5.171103395579e-1 4.466908965040e-1 7.502652408447e-1 4.535016450985e-1 5.048093822286e-1 1.814617284114e-1 4.964438448392e-1 4.768886985594e-2 3.437098832176e-2 3.840186649189e-3 3.303704964012e-2 4.593868602039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997449494640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810122818867e-1 5.172646934466e-1 4.474293050322e-1 7.684223665904e-1 4.510564495545e-1 5.033336316888e-1 1.699273356511e-1 4.969237327272e-1 4.839721955542e-2 3.369545500457e-2 1.992139934754e-3 3.175339870106e-2 4.624148486689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001500757817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769551987541e-1 5.193551820811e-1 4.549976121425e-1 7.560725214212e-1 4.504195509327e-1 4.911285296091e-1 1.830738993582e-1 5.023233031994e-1 4.607055734635e-2 3.545278056929e-2 3.851184091989e-3 3.399426948648e-2 4.780616882461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003683651207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846054718362e-1 5.146402844689e-1 4.530152429753e-1 7.577829859113e-1 4.548172200049e-1 4.921912292882e-1 1.786509707073e-1 5.012191449151e-1 4.618937045212e-2 3.293781686335e-2 3.796012950568e-3 3.631024197693e-2 4.752765885703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995183685387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777096181909e-1 5.186582030983e-1 4.450018994356e-1 7.507958280173e-1 4.397483808029e-1 5.073959448829e-1 1.815993028327e-1 5.068477312840e-1 4.824677899069e-2 3.414523951943e-2 2.990866872476e-3 3.540067115576e-2 4.664322030405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017003475279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971135112203e-1 5.076493881191e-1 4.396728977536e-1 7.612777037276e-1 4.713304091863e-1 5.125449119657e-1 1.849345534511e-1 4.802373389222e-1 4.829590460743e-2 3.427282033605e-2 5.447605677893e-3 2.700064719590e-2 4.722578311593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985249528049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899536579492e-1 5.869110662756e-1 3.872303268789e-1 5.852379217824e-1 3.892587365047e-1 5.494177857430e-1 2.939482661985e-1 5.202457251603e-1 5.183362256098e-2 5.972497905211e-2 6.085370865069e-2 5.688487376792e-2 5.374885752481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018332664742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942179261449e-1 5.087123235460e-1 4.874141247771e-1 7.448329090082e-1 4.506277751292e-1 4.590766882744e-1 1.983213206119e-1 5.108179572374e-1 4.512599878176e-2 2.436091122116e-2 8.740116881988e-3 3.854737630783e-2 4.753723681954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013539039046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901824834053e-1 5.132018798494e-1 4.696870358235e-1 7.658819980924e-1 4.342429266064e-1 4.762646621143e-1 1.721927589180e-1 5.264790296312e-1 4.698830422390e-2 2.605354483788e-2 4.018258247562e-3 3.872635567734e-2 4.961980161910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979094128368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938545622191e-1 5.864381424979e-1 3.786471628177e-1 5.800422192808e-1 3.955804300715e-1 5.504307939106e-1 2.925867265632e-1 5.208854434725e-1 5.027951926123e-2 6.116614193973e-2 6.409756553492e-2 5.173844410597e-2 5.334697669260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016089431954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958066013794e-1 5.076118560815e-1 4.452824320958e-1 7.564807425141e-1 4.795354950724e-1 5.065849557382e-1 1.911791644950e-1 4.732555525444e-1 4.669560141068e-2 3.391568491715e-2 6.982048311889e-3 2.592206758222e-2 4.683722981141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011874523201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932663105949e-1 5.088040256034e-1 4.621137812652e-1 7.600441074883e-1 4.593053979316e-1 4.961301926708e-1 1.874188792970e-1 4.835957380292e-1 4.831477351230e-2 3.083034439877e-2 7.667935756334e-3 2.878930158318e-2 4.559373507026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995133910017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783532166216e-1 5.189311230553e-1 4.406359806244e-1 7.521341542129e-1 4.534587028970e-1 5.030491058322e-1 1.777148399496e-1 5.057251523216e-1 4.595215860169e-2 3.306405748509e-2 2.915994176383e-3 3.409633495066e-2 4.910308928837e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995842299220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800070936550e-1 5.174926594892e-1 4.411739063766e-1 7.540445371003e-1 4.603506867256e-1 5.021758656676e-1 1.790121995102e-1 4.983211030537e-1 4.552219277863e-2 3.327884850130e-2 3.878872262171e-3 3.236022990209e-2 4.822410419810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015096749021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003155999716e-1 5.071507341731e-1 4.618316026410e-1 7.517745623575e-1 4.612783382494e-1 5.082034317352e-1 1.841923217618e-1 4.778372064143e-1 4.968523233513e-2 3.518763593622e-2 5.559657969795e-3 2.722618063782e-2 4.485424483822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039233490227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113783652171e-1 5.038088601166e-1 4.803655105518e-1 7.608214929673e-1 4.996353984851e-1 4.877148248676e-1 1.863353959909e-1 4.488418043461e-1 4.826561762551e-2 2.887294264236e-2 1.311112210446e-2 2.448819558802e-2 4.559395972385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974378528402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977522222200e-1 5.870567602701e-1 4.197491239798e-1 5.488657736483e-1 3.970206652798e-1 5.053385793291e-1 2.885289772374e-1 5.545956833180e-1 4.970062806512e-2 4.250510088633e-2 7.156717354148e-2 6.402086091314e-2 4.767697971338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997083626498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973489531765e-1 5.829911461336e-1 3.758233416584e-1 6.083749827972e-1 4.070744748514e-1 5.115700078263e-1 2.882365881138e-1 5.402702649491e-1 6.118447609468e-2 6.643379152696e-2 5.018406019922e-2 5.761128587964e-2 4.998025329106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023956980709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015394617192e-1 5.057609371732e-1 4.598624502190e-1 7.601398390787e-1 4.552094945673e-1 5.067191686184e-1 1.780438649290e-1 4.917823481063e-1 4.952490652145e-2 3.460055440976e-2 3.287164024357e-3 3.004137229406e-2 4.744541904806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990998700028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003643292436e-1 5.801425517941e-1 4.085040450923e-1 5.949339442220e-1 3.766997788191e-1 5.324656486358e-1 2.967835712807e-1 5.221993131008e-1 5.278144992467e-2 5.462049325385e-2 5.747273524271e-2 6.028430436076e-2 5.374653505715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980101055030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903632012170e-1 5.874756134662e-1 3.823819105054e-1 5.543559429271e-1 4.237963427677e-1 5.428745709086e-1 3.062737198377e-1 5.075455740561e-1 4.654299444436e-2 6.498687794020e-2 6.881667912229e-2 5.081875485492e-2 5.386887298214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019964478589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009435649114e-1 5.050706886124e-1 4.620803844556e-1 7.690231467443e-1 4.531195548738e-1 4.797684173888e-1 1.775158306229e-1 5.098432145426e-1 4.634463120165e-2 2.702858233553e-2 4.860896279529e-3 3.523763540511e-2 4.912793121498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994909769398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796819164954e-1 5.169079371759e-1 4.574239020472e-1 7.535164586551e-1 4.418370850147e-1 4.943516244245e-1 1.805850942531e-1 5.059324482135e-1 4.748987312834e-2 3.060179038350e-2 3.667700083020e-3 3.643581984738e-2 4.647811967653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978125525455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892355850769e-1 5.893098547397e-1 3.906949332880e-1 5.545436262954e-1 4.194249908971e-1 5.454771259714e-1 2.954995001487e-1 5.156750045940e-1 4.684694030408e-2 6.015233318052e-2 6.946311482219e-2 4.942456439667e-2 5.237795173994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999014851566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027146015160e-1 5.784616114277e-1 3.979980008876e-1 6.039447611300e-1 3.958768224334e-1 5.331414465834e-1 2.921714070682e-1 5.123589659048e-1 5.215994112252e-2 5.889252216263e-2 5.572201744155e-2 5.940132963072e-2 5.617142425730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018866220964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022728007505e-1 5.034838634705e-1 4.898888004732e-1 7.563127334631e-1 4.508400390716e-1 4.533479774086e-1 1.892149903358e-1 5.129851440936e-1 4.532491620563e-2 2.503659229188e-2 7.252188278193e-3 3.521375095456e-2 4.769242416665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995281201820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850133544546e-1 5.154992970133e-1 4.526789068097e-1 7.524141091213e-1 4.490945051675e-1 4.946327122010e-1 1.795285345544e-1 5.036852856760e-1 4.668422735112e-2 3.168928855306e-2 3.880103277240e-3 3.355330706142e-2 4.692757057960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973649814148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849909148996e-1 5.925378370605e-1 4.029929291018e-1 5.565043157283e-1 3.929083497960e-1 5.401824919480e-1 2.978749416180e-1 5.274671473677e-1 4.829848945449e-2 5.724766931837e-2 6.844438345697e-2 5.327046622259e-2 5.092987817562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027636793608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017362613684e-1 5.084143690862e-1 4.335723928759e-1 7.722575350048e-1 5.069504553123e-1 5.202973925045e-1 1.736435381014e-1 4.507994769408e-1 4.895224369190e-2 3.218010619495e-2 9.350584231670e-3 2.314085303895e-2 4.634158525578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995164879383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780137934511e-1 5.178331633762e-1 4.560476816679e-1 7.460260604581e-1 4.396094061450e-1 5.064275957515e-1 1.857221455291e-1 4.989135308324e-1 4.987262701761e-2 3.599675069982e-2 3.014928478665e-3 3.236510444315e-2 4.532209153251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990084506710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779930854473e-1 5.187449858073e-1 4.488494639821e-1 7.514947089030e-1 4.434605515047e-1 5.030849064509e-1 1.778631954089e-1 5.052131601435e-1 4.755255302384e-2 3.306786861151e-2 3.129819409390e-3 3.318192949673e-2 4.644827852050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035651240318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191961020524e-1 4.964609290846e-1 4.790374765518e-1 7.467801173140e-1 4.851262259477e-1 4.828160151467e-1 2.038595992518e-1 4.631042042741e-1 4.769682472304e-2 2.571777319399e-2 1.381863258606e-2 2.765994507610e-2 4.437739511596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985069521929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826941069982e-1 5.884299389380e-1 3.893270271616e-1 5.866016551852e-1 3.942194914966e-1 5.368068255116e-1 3.027072635367e-1 5.154310744562e-1 5.067284719239e-2 6.286176039403e-2 5.797360950868e-2 5.952078248954e-2 5.782313906011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021919299342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049408678531e-1 5.033016364337e-1 4.722548616276e-1 7.630119722946e-1 4.586807265584e-1 4.697257025905e-1 1.826418265500e-1 5.054518330863e-1 4.589001004193e-2 2.679852305073e-2 5.578312191217e-3 3.501853521065e-2 4.862449185295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017023366982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992386931177e-1 5.052189747335e-1 4.681472270628e-1 7.526768422452e-1 4.483490478920e-1 4.915405934565e-1 1.944965662481e-1 4.952951056615e-1 4.788096659912e-2 3.044083366772e-2 6.606128661101e-3 3.141201672972e-2 4.572037090724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011483669703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924965956044e-1 5.091131374648e-1 4.616128489918e-1 7.521516373165e-1 4.490724966507e-1 4.925320921892e-1 1.969785200436e-1 4.941469173400e-1 4.788083968469e-2 3.034056856528e-2 7.831215986899e-3 3.129642760363e-2 4.603037226180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993196725809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.997505947524e-1 5.788988597988e-1 4.073395940767e-1 5.803270971266e-1 4.006977238249e-1 4.718369126790e-1 3.028842916640e-1 5.638609051946e-1 5.287945735442e-2 4.812411214938e-2 6.840387697283e-2 6.690810983402e-2 5.128519038127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693444161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.061351273251e-1 5.761524538654e-1 3.965286837474e-1 6.051744556139e-1 4.086286996656e-1 4.721326678937e-1 2.941097783763e-1 5.523685571654e-1 5.624839347895e-2 5.480771140627e-2 5.956889323146e-2 6.270446927246e-2 5.113355311881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008800173460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931131197390e-1 5.090537508411e-1 4.588626599026e-1 7.519431794812e-1 4.465444931143e-1 4.971952743507e-1 1.948695482078e-1 4.932163411712e-1 4.840397485122e-2 3.240623464470e-2 6.334383242822e-3 3.108401912379e-2 4.577319478987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013900435264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883308116275e-1 5.135153315965e-1 4.680006620707e-1 7.548179224168e-1 4.444380071756e-1 4.781847672790e-1 1.843746209620e-1 5.200834981073e-1 4.593730098102e-2 2.599927157703e-2 5.411883294599e-3 3.578045489671e-2 4.902590327877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998491203821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765520812949e-1 5.199318854571e-1 4.328663047192e-1 7.551265098167e-1 4.491917240374e-1 5.106579383819e-1 1.804165470166e-1 5.061603036138e-1 4.714181327297e-2 3.391396941420e-2 2.997516979862e-3 3.503759562877e-2 4.849701418793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995256442287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766099238481e-1 5.200674695920e-1 4.484320738574e-1 7.530586297458e-1 4.440156912313e-1 4.981801849911e-1 1.805181449088e-1 5.074720081143e-1 4.652718042621e-2 3.361561324295e-2 3.560353047475e-3 3.476727102668e-2 4.843189825448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017256379483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968786015479e-1 5.069733302365e-1 4.649808738553e-1 7.627583365971e-1 4.470568497070e-1 4.802673847734e-1 1.822004059273e-1 5.145566631691e-1 4.605756279655e-2 2.675307415845e-2 5.200432331441e-3 3.488136777040e-2 4.869149661246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994573495339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772450062980e-1 5.198360945051e-1 4.466173375796e-1 7.530553765049e-1 4.439723075895e-1 5.069699607291e-1 1.776086872922e-1 5.043659026616e-1 4.824723304799e-2 3.406936344852e-2 2.448216587117e-3 3.331668319933e-2 4.682132589640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993418528129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763001756525e-1 5.195792459106e-1 4.459423723905e-1 7.514647252367e-1 4.385921854198e-1 5.036503154439e-1 1.801555557804e-1 5.127163000125e-1 4.753726173240e-2 3.332754521774e-2 2.790843492359e-3 3.386379091172e-2 4.749821092785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997661136131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784863261704e-1 5.177605427831e-1 4.480317096816e-1 7.609225948729e-1 4.447765938054e-1 5.020846312061e-1 1.755967589932e-1 5.054526389122e-1 4.696318263830e-2 3.317336006222e-2 2.356633653054e-3 3.468667608197e-2 4.736948727069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997318733119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811840923006e-1 5.171448036906e-1 4.450052781820e-1 7.619126950245e-1 4.431360461929e-1 5.063032985349e-1 1.710708254667e-1 5.080585921865e-1 4.684030323563e-2 3.273298859609e-2 1.681675937797e-3 3.433425465068e-2 4.791387912043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020421564189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999272310534e-1 5.052893295893e-1 4.672561560436e-1 7.608361196376e-1 4.606845020641e-1 5.007239575266e-1 1.819298784803e-1 4.798597454334e-1 4.953573346058e-2 3.490549971568e-2 5.731381821448e-3 2.837879066357e-2 4.536323869966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993615671532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775520299083e-1 5.181289521255e-1 4.358407439073e-1 7.519704102840e-1 4.566866023315e-1 5.120485796426e-1 1.817175387326e-1 4.952074225258e-1 4.703026156239e-2 3.591665625122e-2 3.368328969415e-3 3.096971248790e-2 4.717843280379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017737656915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999332398458e-1 5.053211131646e-1 4.539038278602e-1 7.495445512315e-1 4.843438932372e-1 5.063742810610e-1 1.923230196278e-1 4.649298387626e-1 4.748639277931e-2 3.311202329084e-2 7.501098839011e-3 2.727011477683e-2 4.569426243809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997255298339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018688362097e-1 5.796938607005e-1 3.879200959514e-1 6.100750106488e-1 3.962661658147e-1 5.093889769284e-1 2.919836785204e-1 5.384683122588e-1 6.080978014801e-2 6.538272848686e-2 5.187547945178e-2 5.325725800881e-2 5.026511521067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014684979672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949674690594e-1 5.098292171405e-1 4.627180552133e-1 7.499400923150e-1 4.649735420844e-1 5.011770243991e-1 1.876419754531e-1 4.814206929055e-1 4.785339031954e-2 3.377364396197e-2 6.739114081624e-3 2.721284828484e-2 4.643791445386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984107383370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936957125762e-1 5.839167980017e-1 4.083126810823e-1 5.764516888878e-1 3.983319523324e-1 5.042816924334e-1 2.919282781474e-1 5.476720477551e-1 5.433611749828e-2 5.335997055673e-2 6.279645450483e-2 6.208093888584e-2 4.694305070755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995908550202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058894286654e-1 5.779365197592e-1 4.139759161729e-1 5.919350903940e-1 3.962715004132e-1 5.027987484013e-1 2.912220460248e-1 5.376114198042e-1 5.586983883842e-2 5.715028831109e-2 6.047016258038e-2 5.711489438444e-2 4.766269645287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017897157342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014367926282e-1 5.038073679816e-1 4.612139453695e-1 7.498214622831e-1 4.869811256140e-1 4.984361670870e-1 1.943129578840e-1 4.616613498691e-1 4.698462392327e-2 3.181726971861e-2 8.629127228006e-3 2.753054659504e-2 4.526442116013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993970590196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832998428853e-1 5.163353909411e-1 4.508715981828e-1 7.572872212036e-1 4.445129994282e-1 5.005348600379e-1 1.744805740663e-1 5.060992218232e-1 4.715088844739e-2 3.121854122713e-2 2.798313078469e-3 3.230687745263e-2 4.707426142161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993449551050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791729138130e-1 5.179249621207e-1 4.377895730876e-1 7.521877328308e-1 4.513462571243e-1 5.067519482239e-1 1.812553611007e-1 5.033909175033e-1 4.606168890136e-2 3.293016167005e-2 3.292401230210e-3 3.283317226720e-2 4.851246117625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994843488140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811340952062e-1 5.178827393050e-1 4.421267593007e-1 7.525126099061e-1 4.547433159812e-1 5.030329663059e-1 1.779266655360e-1 5.017191911510e-1 4.575149024037e-2 3.319711888561e-2 3.300720741795e-3 3.273069742230e-2 4.878511815736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994522661040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798666712451e-1 5.177803732395e-1 4.496460275068e-1 7.556845721180e-1 4.443948580176e-1 5.053013985449e-1 1.764778208900e-1 5.012020469980e-1 4.810724072650e-2 3.362278376041e-2 2.691110059638e-3 3.323163403774e-2 4.651612389574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994421011352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836664108667e-1 5.159906964599e-1 4.503102103251e-1 7.606019858210e-1 4.456921514833e-1 4.974669225795e-1 1.727257572816e-1 5.067335133282e-1 4.655243988662e-2 3.200075383311e-2 2.381312733098e-3 3.264007580815e-2 4.765878094534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995461555699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821246966615e-1 5.167770571674e-1 4.453772487270e-1 7.604031878359e-1 4.492625362904e-1 5.062572478502e-1 1.720423532517e-1 5.023391247847e-1 4.751536523741e-2 3.230186214256e-2 1.855331478233e-3 3.207667644434e-2 4.712886782746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994942338680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804880732263e-1 5.170045235032e-1 4.492321390162e-1 7.576521108763e-1 4.468715456588e-1 5.024458776463e-1 1.765959312561e-1 5.013209272131e-1 4.772694161970e-2 3.293963444534e-2 2.424866896517e-3 3.361878807332e-2 4.662097924848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018450702640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990714372630e-1 5.072577427353e-1 4.780931196706e-1 7.577638803549e-1 4.506703854595e-1 4.670402181859e-1 1.831206567324e-1 5.135411089241e-1 4.541787205638e-2 2.542044217721e-2 5.515358664321e-3 3.654395879090e-2 4.899452162496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997155592890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784942966587e-1 5.183947445926e-1 4.453268424141e-1 7.544688432443e-1 4.480343947080e-1 5.061686858650e-1 1.788264470244e-1 5.028467254605e-1 4.815499087369e-2 3.349430125951e-2 2.710874555980e-3 3.371491899059e-2 4.651952724221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995541932680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816442932555e-1 5.166880804650e-1 4.500204300579e-1 7.591462332067e-1 4.432703257451e-1 5.022863962387e-1 1.750994313880e-1 5.035857283459e-1 4.800480179630e-2 3.373946141618e-2 2.402802300748e-3 3.307333251703e-2 4.658061594682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019592534478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988762479841e-1 5.070430166540e-1 4.505830270620e-1 7.603036902797e-1 4.814604696360e-1 5.021753033934e-1 1.829571823690e-1 4.747119136214e-1 4.741504235001e-2 3.359890873983e-2 5.730138852958e-3 2.780084422743e-2 4.693674930866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992933717149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980892611217e-1 5.836796658004e-1 3.914880351647e-1 5.879981259709e-1 4.076232511673e-1 5.382472828171e-1 2.906857574610e-1 5.120383197173e-1 4.935855735803e-2 6.253937623506e-2 5.987720800247e-2 5.643386216400e-2 5.487501416903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996623082515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761888135525e-1 5.192552085102e-1 4.498700937918e-1 7.570133768214e-1 4.431107387360e-1 4.990526996460e-1 1.805244604697e-1 5.055291359279e-1 4.754197832834e-2 3.378008643435e-2 2.576983779512e-3 3.512813349993e-2 4.705137301711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008152708676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884194276722e-1 5.140474330678e-1 4.691612349797e-1 7.567415772015e-1 4.421047646407e-1 4.721887625201e-1 1.817904003371e-1 5.220663066199e-1 4.592195964373e-2 2.555986431207e-2 5.497146238989e-3 3.540269386214e-2 4.925113757991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974424880113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937217529253e-1 5.879329267429e-1 3.942587713580e-1 5.809597308853e-1 3.852451738199e-1 5.468546620433e-1 2.808686669147e-1 5.265289128897e-1 5.044928232179e-2 5.660430691773e-2 6.195765337575e-2 5.742640599768e-2 5.161663392122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036572866943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156825184552e-1 4.977944711927e-1 4.748375201713e-1 7.715143175274e-1 4.714617138060e-1 4.700749313033e-1 1.803155953748e-1 4.948977777394e-1 4.626984108397e-2 2.683172625284e-2 8.968280351134e-3 2.947384157538e-2 4.845033210951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020836439699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955421998719e-1 5.087822368230e-1 4.476797187213e-1 7.689854372794e-1 4.680181451386e-1 5.007991524880e-1 1.751698024629e-1 4.902844285214e-1 4.731424457360e-2 3.620257192543e-2 4.873153430495e-3 2.928604384371e-2 4.789930461880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006209088235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830610033913e-1 5.139169916176e-1 4.443558044135e-1 7.744157816844e-1 4.540148349578e-1 4.995414500845e-1 1.717281187336e-1 4.993238488535e-1 4.663228047593e-2 3.432139707481e-2 1.641262522760e-3 3.558834086327e-2 4.766797356213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999874772226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794678954138e-1 5.166259581534e-1 4.477165642638e-1 7.532107128774e-1 4.545918706211e-1 4.982291712898e-1 1.825273428661e-1 4.995686368875e-1 4.665082998560e-2 3.511457405203e-2 2.918649909916e-3 3.576550522539e-2 4.748706068004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992631496107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779316727499e-1 5.195317429414e-1 4.463118674388e-1 7.517016471137e-1 4.440219494153e-1 5.081152949160e-1 1.789379830382e-1 5.004236564965e-1 4.912722583314e-2 3.373819196741e-2 2.483015455104e-3 3.417495656538e-2 4.613229217583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985223825722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902683804108e-1 5.864018441744e-1 3.845211750849e-1 5.905829264177e-1 3.937403740250e-1 5.469001715671e-1 2.898518645377e-1 5.202412349266e-1 5.029605729290e-2 6.211516329560e-2 5.953117497144e-2 5.575012149585e-2 5.502333752205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980724706266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953917136200e-1 5.853685831373e-1 3.949169969807e-1 5.810453675429e-1 3.922014644108e-1 5.435797248711e-1 2.888005812426e-1 5.198671389291e-1 5.049071877652e-2 5.790665046895e-2 6.366433578922e-2 5.596795822880e-2 5.152347226762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014223321851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931227579372e-1 5.108938936180e-1 4.762843099134e-1 7.589874648535e-1 4.467682446635e-1 4.659740801124e-1 1.833163903302e-1 5.179542079052e-1 4.588556106176e-2 2.513729034525e-2 5.925297428202e-3 3.526931043625e-2 4.870451324616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996615306600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803887060535e-1 5.172605338182e-1 4.480462413335e-1 7.555492127066e-1 4.477846686657e-1 5.029602993045e-1 1.780117653773e-1 5.027938580359e-1 4.779519593968e-2 3.310846529009e-2 2.516447939574e-3 3.375429231265e-2 4.664561982266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997270434216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793464674721e-1 5.185132582801e-1 4.415012889882e-1 7.569174753834e-1 4.445254104922e-1 5.078830992760e-1 1.760462903572e-1 5.086921855475e-1 4.717330989047e-2 3.294584536501e-2 2.054980577503e-3 3.332874195754e-2 4.834208062860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011501637513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920934964183e-1 5.106747337736e-1 4.433198386417e-1 7.533691842365e-1 4.746466960760e-1 5.106685714348e-1 1.847537487223e-1 4.809080574593e-1 4.770235583523e-2 3.320303459516e-2 5.676801623113e-3 2.768480931257e-2 4.680030938411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995059248723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800477285197e-1 5.178490763318e-1 4.504171917560e-1 7.547299548980e-1 4.409595936740e-1 5.060559208503e-1 1.767744013012e-1 5.039450892054e-1 4.834288582043e-2 3.341668685141e-2 2.681837933759e-3 3.334786576770e-2 4.649101581312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994279060055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836128933741e-1 5.167659864858e-1 4.423978513389e-1 7.502555519972e-1 4.568983172697e-1 5.010573937336e-1 1.800842791586e-1 5.000085109482e-1 4.542604915831e-2 3.289028883623e-2 3.877641782622e-3 3.244956738283e-2 4.855472858913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976603014475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942333710318e-1 5.862143283531e-1 4.318934559347e-1 5.482112206035e-1 3.880373560682e-1 4.957869181099e-1 2.969959361910e-1 5.581875363004e-1 4.999267576833e-2 4.343794196478e-2 7.252788143159e-2 6.452754758354e-2 4.655684513408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017990372407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926920852411e-1 5.120545219616e-1 4.662281500218e-1 7.553762114384e-1 4.693657209818e-1 4.962487035489e-1 1.844419849478e-1 4.799601703701e-1 4.746076199153e-2 3.223921224993e-2 7.266888174026e-3 2.781179864799e-2 4.684416283164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998441900783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775566873058e-1 5.193932722785e-1 4.461409088694e-1 7.589089886154e-1 4.444535672299e-1 5.050737166537e-1 1.756636277919e-1 5.070331035290e-1 4.768930027315e-2 3.423114994638e-2 2.087969572381e-3 3.264447750147e-2 4.756513121571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002003534653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817196830690e-1 5.153481198768e-1 4.531827781746e-1 7.613193231988e-1 4.430493207845e-1 5.000398959624e-1 1.799515393689e-1 5.029454066004e-1 4.772601081461e-2 3.420214714491e-2 3.170417092056e-3 3.311456042845e-2 4.623433213748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995418226437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790413500358e-1 5.175970898869e-1 4.424774894358e-1 7.534412318519e-1 4.537448785150e-1 5.060376539337e-1 1.805523264429e-1 4.970705539471e-1 4.736180821898e-2 3.524485257603e-2 3.307249028006e-3 3.265980738931e-2 4.688193517508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019844886680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964835125424e-1 5.068941249080e-1 4.636932674848e-1 7.701949867500e-1 4.508013607533e-1 5.025387940825e-1 1.776424107400e-1 4.882980104968e-1 4.956950645679e-2 3.339273009645e-2 5.518593144736e-3 2.900460935549e-2 4.581297986838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002205691789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829294082081e-1 5.160566024543e-1 4.533276192398e-1 7.631882731247e-1 4.407973003991e-1 5.062592175595e-1 1.716950104253e-1 5.019867964497e-1 4.947951331870e-2 3.668410397050e-2 1.683991960423e-3 3.265989291311e-2 4.545796176571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997416786496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766088678339e-1 5.191971479576e-1 4.490747519888e-1 7.565514506289e-1 4.478627485010e-1 4.989710885958e-1 1.773675092579e-1 5.064908216115e-1 4.665709536386e-2 3.502794557408e-2 2.831263055167e-3 3.300559838522e-2 4.777049774262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016010383658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925390038812e-1 5.106701727718e-1 4.470331222153e-1 7.581119331474e-1 4.794905642428e-1 5.074882916635e-1 1.824937786966e-1 4.766979427371e-1 4.773792400862e-2 3.384243271497e-2 5.847782515932e-3 2.701063127240e-2 4.704680379098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999161511540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818201281275e-1 5.169135420313e-1 4.453849649660e-1 7.635505360903e-1 4.500588596597e-1 5.016072219446e-1 1.732411312495e-1 5.030948577755e-1 4.669373378139e-2 3.343803870344e-2 1.886888931412e-3 3.339414017293e-2 4.807746810659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997939598693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832409818918e-1 5.152996642333e-1 4.436327675305e-1 7.638767109214e-1 4.517653786228e-1 5.025611366208e-1 1.727289993680e-1 5.025564867041e-1 4.665559028109e-2 3.297131430799e-2 2.249269214566e-3 3.299638584628e-2 4.740491314977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998076516008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801737173245e-1 5.171482454455e-1 4.468316878993e-1 7.544336889315e-1 4.427193008944e-1 5.038446722139e-1 1.803783744644e-1 5.086394439437e-1 4.750553321396e-2 3.176643900792e-2 2.930450573926e-3 3.453832784904e-2 4.716663424572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987180870820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933864365632e-1 5.856308539239e-1 3.971527626122e-1 5.942878119620e-1 3.826419658897e-1 5.406856368677e-1 2.876440664269e-1 5.234785710336e-1 5.144932988171e-2 5.872122842104e-2 5.769043190260e-2 6.034049895171e-2 5.407127638320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974998908482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945247638374e-1 5.863417546492e-1 3.787381527610e-1 5.795664379927e-1 4.019191122742e-1 5.515957468005e-1 2.838193861480e-1 5.216648126792e-1 4.835660877564e-2 6.106364953069e-2 6.402375771397e-2 5.069922722929e-2 5.268549809067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014869974493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917686380166e-1 5.103458068633e-1 4.616600489938e-1 7.682563752149e-1 4.488508551247e-1 4.804486633965e-1 1.760884837248e-1 5.165908851958e-1 4.645280984588e-2 2.645664995289e-2 4.139811897886e-3 3.435918416330e-2 4.945176210256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996114492382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768358449935e-1 5.188951560251e-1 4.522173927103e-1 7.523860012337e-1 4.427810079552e-1 4.983045113566e-1 1.803493976982e-1 5.078328143665e-1 4.733560228360e-2 3.475470073983e-2 2.878139920550e-3 3.459110733521e-2 4.695281576336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021952870294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995194632821e-1 5.064582869928e-1 4.616378749675e-1 7.656150367495e-1 4.569087455524e-1 4.801755550368e-1 1.767338457159e-1 5.112270321940e-1 4.624986544559e-2 2.674646539098e-2 3.809938321549e-3 3.693961485174e-2 4.993114579320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016088289803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963424515840e-1 5.086005246777e-1 4.424154419049e-1 7.661580977966e-1 4.682525514837e-1 5.110765517668e-1 1.757620168383e-1 4.851663444056e-1 4.884050476522e-2 3.350586993095e-2 3.507041058519e-3 2.942050913847e-2 4.704038445233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997983480238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790836358595e-1 5.175994992913e-1 4.500600071888e-1 7.617049953567e-1 4.400013510480e-1 5.048828946191e-1 1.761326180653e-1 5.045429858495e-1 4.848251547740e-2 3.431025407709e-2 2.172970625107e-3 3.287180950344e-2 4.613794327669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997784765442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786217181368e-1 5.180160827336e-1 4.405690575623e-1 7.626771907103e-1 4.477372276198e-1 5.053327957243e-1 1.724924133640e-1 5.083669783978e-1 4.680073250002e-2 3.462021619123e-2 1.691937174830e-3 3.271931358137e-2 4.813910174568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985745937111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865499472738e-1 5.865434441318e-1 4.009662550561e-1 5.878780358329e-1 3.842165522628e-1 5.357538408640e-1 2.978576191684e-1 5.207293089849e-1 5.170203127964e-2 5.983332462624e-2 5.948157138539e-2 6.006009532170e-2 5.417391092312e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013958323737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965863492333e-1 5.078084297953e-1 4.508447191680e-1 7.546668410816e-1 4.666459098209e-1 5.030873437572e-1 1.840862211685e-1 4.875391054818e-1 4.750875803462e-2 3.303348932300e-2 5.190730065144e-3 2.942592083888e-2 4.753450596881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992672356225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768256405889e-1 5.197434324998e-1 4.421765112742e-1 7.536890400842e-1 4.440826302821e-1 5.084597474606e-1 1.784450949214e-1 5.058928820217e-1 4.803896691596e-2 3.328396729858e-2 2.538838463082e-3 3.270172601147e-2 4.679387840287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993047613917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766111386336e-1 5.187456921938e-1 4.509751467640e-1 7.532279612196e-1 4.359259931895e-1 5.011956397183e-1 1.807644816484e-1 5.123163081197e-1 4.781822623879e-2 3.233505579998e-2 2.785869632637e-3 3.351564133651e-2 4.683045942227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017463689493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974527843945e-1 5.075186352873e-1 4.466514474616e-1 7.532385097124e-1 4.810235185613e-1 5.066953270336e-1 1.884061258141e-1 4.751661814951e-1 4.717481420530e-2 3.368126371105e-2 6.984131986618e-3 2.657138665050e-2 4.689956317990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977600242006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894895729606e-1 5.864977337837e-1 3.834190547307e-1 5.699183597733e-1 4.093129106169e-1 5.478116335850e-1 2.972126738365e-1 5.144150302331e-1 4.848707453219e-2 6.142532305067e-2 6.627719018830e-2 5.159329388750e-2 5.174039082765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015077757671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929231630356e-1 5.103586425348e-1 4.640298986843e-1 7.601577084558e-1 4.454816622291e-1 4.813266414564e-1 1.792164978584e-1 5.194103058761e-1 4.654544985211e-2 2.633715462302e-2 4.768187453215e-3 3.562460834614e-2 4.889783726638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997250179171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791733444707e-1 5.184682179196e-1 4.428700885173e-1 7.560522729359e-1 4.417293055280e-1 5.071103275395e-1 1.793982229156e-1 5.059267362977e-1 4.820018729769e-2 3.327072077151e-2 2.834944899269e-3 3.504524133022e-2 4.717056874804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994262960960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791300655508e-1 5.183236039679e-1 4.452469219123e-1 7.601098510767e-1 4.486572919686e-1 5.059920630170e-1 1.726864780591e-1 5.028733252360e-1 4.742345084220e-2 3.228704488146e-2 1.993810833145e-3 3.243515413687e-2 4.710389947780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999771771988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820548939101e-1 5.164636691993e-1 4.512887693487e-1 7.559933720082e-1 4.478791466488e-1 4.981217754553e-1 1.801420972813e-1 5.043270064072e-1 4.658372355732e-2 3.231360521273e-2 3.325625725539e-3 3.353957221665e-2 4.773851501737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999400209032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828419173084e-1 5.155329661132e-1 4.548388689820e-1 7.545845032826e-1 4.437900656315e-1 4.945045989445e-1 1.808301662355e-1 5.071011674422e-1 4.715628995890e-2 3.210135085827e-2 3.947797943406e-3 3.513436933868e-2 4.703614699303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017727334669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991016530470e-1 5.059851985699e-1 4.883720859852e-1 7.450698879991e-1 4.499493704098e-1 4.558615629465e-1 1.955076993567e-1 5.165332923274e-1 4.484942686056e-2 2.443093613371e-2 8.155626354682e-3 3.613473080273e-2 4.777586387536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992358286784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804574527969e-1 5.178293803627e-1 4.410134110689e-1 7.511136311347e-1 4.488512479043e-1 5.030254740982e-1 1.787707806744e-1 5.064890654888e-1 4.592001344522e-2 3.262605370996e-2 2.800178986648e-3 3.438906271298e-2 4.907253440047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995254400738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815286262979e-1 5.171781551379e-1 4.498981568989e-1 7.608718988191e-1 4.439943956803e-1 5.025418311225e-1 1.720657495109e-1 5.055432104927e-1 4.763853176317e-2 3.189341717777e-2 2.226342607804e-3 3.296118106453e-2 4.691290416496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997858236900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832787160052e-1 5.151221551366e-1 4.548130486897e-1 7.559924623778e-1 4.483571877216e-1 4.965816061673e-1 1.799792587172e-1 5.004695032618e-1 4.742150314435e-2 3.143185512989e-2 3.930630500163e-3 3.430793386854e-2 4.617237617997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997171375590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832210720531e-1 5.158163040977e-1 4.486126813598e-1 7.558104189911e-1 4.471989526697e-1 4.995751578163e-1 1.792029028492e-1 5.057031443404e-1 4.681215575819e-2 3.094601609543e-2 3.830757462137e-3 3.325154367304e-2 4.719026842400e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998315286890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215210156038e0 4.003875015517e-1 1.176789957920e0 1.140353000844e0 1.871948759945e0 1.402584571069e-1 7.543389392374e-2 -6.980193476438e-2 5.281389329522e-3 1.666528028272e-2 1.257328257769e-2 9.569934756804e-3 3.645607378223e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994548212501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218266914747e0 3.983991028762e-1 1.696181499144e0 1.130253814637e0 1.355866178473e0 -1.522846498312e-2 7.420951175118e-2 8.918795119980e-2 4.042690987310e-3 1.117970096231e-2 1.260176064960e-2 1.472474111815e-2 4.862810938815e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980502053341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196516546906e0 4.111448285995e-1 1.696039143700e0 1.127621894266e0 1.338483343552e0 -1.124429363365e-2 7.657155275306e-2 9.749816319784e-2 3.908308455157e-3 1.143148396354e-2 1.288312840720e-2 1.506020030768e-2 4.587752868198e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991768083991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205775299715e0 4.055552780306e-1 1.162804422877e0 1.141591548322e0 1.873625815178e0 1.455295356044e-1 7.715383633671e-2 -6.821308283110e-2 5.068584315581e-3 1.727486149822e-2 1.243462496876e-2 9.785254360043e-3 3.382105617055e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996164165514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227551093038e0 3.938275984489e-1 1.696418391560e0 1.136730431915e0 1.347130415016e0 -1.526185133067e-2 7.494527347669e-2 8.780723777076e-2 3.989591141958e-3 1.107691256858e-2 1.251597676416e-2 1.468386247103e-2 4.749232673310e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988471696955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207621523968e0 4.042473246279e-1 1.691344924723e0 1.129581497705e0 1.348032359284e0 -1.126090508984e-2 7.591885721549e-2 9.502581140026e-2 4.193269440044e-3 1.124366343416e-2 1.287611343511e-2 1.480815496381e-2 4.839101848464e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997464913044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231168533901e0 3.922995541888e-1 1.172011881618e0 1.144207011490e0 1.867330363873e0 1.384142932711e-1 7.314308681728e-2 -6.787549769414e-2 5.072790732397e-3 1.612353339034e-2 1.269665224527e-2 9.019703779306e-3 3.853005430655e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990933018771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214071575940e0 4.029480329486e-1 1.661689840389e0 1.125697236244e0 1.387201147936e0 -5.023860892153e-3 7.660185897556e-2 7.978103016918e-2 3.784783030569e-3 1.144169387745e-2 1.254857750270e-2 1.541087391293e-2 4.780228737997e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950195101113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157982351724e0 4.321878269048e-1 1.119838706125e0 1.113575743941e0 1.840447618642e0 1.911771059760e-1 8.793388084006e-2 -4.470035582922e-2 5.357294527902e-3 1.742566111253e-2 1.518691702895e-2 9.554554115662e-3 4.227796003734e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984172935898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204042998610e0 4.078625550147e-1 1.667805474563e0 1.129219715242e0 1.362850437845e0 -4.483750526159e-3 7.912330626583e-2 8.926780361909e-2 4.067249566754e-3 1.138801779416e-2 1.249551538405e-2 1.550624625569e-2 5.027366262941e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982246755032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206758976671e0 4.064995074015e-1 1.678325551255e0 1.120253490280e0 1.369546408784e0 -7.904337035016e-3 7.651730712234e-2 8.491176473227e-2 3.834470469087e-3 1.138207887504e-2 1.251290714169e-2 1.507251953096e-2 4.536109805025e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980940644968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199639978124e0 4.094042212920e-1 1.706103445733e0 1.115494789435e0 1.332628843691e0 -1.185253421553e-2 7.862061263777e-2 1.023337669734e-1 4.166305189475e-3 1.124837730064e-2 1.315633387000e-2 1.506168862105e-2 4.934816316014e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969830821063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186823998768e0 4.176161554524e-1 1.674368479324e0 1.118180012336e0 1.345173263260e0 -3.294378210380e-3 7.974272879575e-2 1.026030725690e-1 4.066230996811e-3 1.161114657302e-2 1.308640990258e-2 1.518221004130e-2 4.671491253068e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966182262004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176880465323e0 4.223544552499e-1 1.677865067466e0 1.113410187541e0 1.338037559059e0 -7.423799727844e-4 8.061240885174e-2 1.086314043431e-1 4.039695190677e-3 1.152191548563e-2 1.366705714832e-2 1.516329620191e-2 4.741130115278e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003280068414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235809317132e0 3.895344961794e-1 1.692877366379e0 1.149616066127e0 1.357370611305e0 -1.739919801781e-2 7.034978104280e-2 7.888768622070e-2 3.902528851265e-3 1.097741366425e-2 1.215068299442e-2 1.440224274907e-2 4.801073786367e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977456584554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198092289209e0 4.100571873787e-1 1.152288281380e0 1.127159577623e0 1.852184024574e0 1.615855831128e-1 8.094115084789e-2 -5.412746191209e-2 5.332025201744e-3 1.690496046911e-2 1.365186871520e-2 9.237116032175e-3 4.149981923126e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985273814354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210480998518e0 4.033540778084e-1 1.171756486715e0 1.130205904779e0 1.854077546958e0 1.523082646704e-1 7.595835043133e-2 -6.102957370378e-2 5.286570784684e-3 1.644008047900e-2 1.322893663398e-2 9.217901608313e-3 3.988268672069e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963206084288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171878158874e0 4.246109916758e-1 1.668410376280e0 1.127094993148e0 1.325730040830e0 3.344521732284e-3 8.103959738157e-2 1.114913045246e-1 4.267615205307e-3 1.161108934795e-2 1.369629141289e-2 1.516542668196e-2 4.865677192468e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.206917624673e-2" y3="-9.163792318430e-3" z3="1.959461745588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189639824742e0" y3="6.976469843022e-1" z3="-1.185735543061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154846554207e0" y3="2.144089529972e0" z3="-3.726391332446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.272289018351e-2" y3="2.893661901023e0" z3="2.779039136451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517313355893e0" y3="-6.313334801640e-4" z3="5.098556053740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270690987070e0" y3="6.816572381803e-1" z3="-2.465729249390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277021313618e0" y3="2.197732640806e0" z3="-1.865317367503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517266759717e0" y3="2.872659136758e0" z3="1.207197873489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952896682030e0" y3="2.107873765378e-2" z3="1.803021925532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711803675910e0" y3="7.236922990594e-1" z3="-3.863265735352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688288274781e0" y3="2.146923073255e0" z3="-4.480316762473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910574221710e0" y3="2.895379687209e0" z3="-2.385328280057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379225183230e0" y3="-1.285198512820e-2" z3="-4.241187720348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183882258058e0" y3="6.923525695785e-1" z3="-1.312400982493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216629268211e0" y3="2.144507436733e0" z3="-3.596183174030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403780107862e0" y3="2.875488837668e0" z3="4.668392052045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881551831346e0" y3="-1.579077390893e-2" z3="1.311065173290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651477010303e0" y3="6.868207012793e-1" z3="-2.089170582069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662719681571e0" y3="2.189353763509e0" z3="-6.794178554708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866359071411e0" y3="2.855579914699e0" z3="3.883824285639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252085741e1" y3="-8.236374909395e-3" z3="2.342101332668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621792303e1" y3="7.032033022497e-1" z3="2.414277939117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106654168193e1" y3="2.141235360177e0" z3="3.668010277352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227626462510e1" y3="2.864952087958e0" z3="3.840241719437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471822055293e1" y3="1.715750578236e-2" z3="-4.911596691031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351614379148e1" y3="6.950290880321e-1" z3="1.047631142240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346937684474e1" y3="2.149954917147e0" z3="-6.976783085430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473976045209e1" y3="2.904904013713e0" z3="-1.583373137039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724080705692e1" y3="-2.598410916124e-2" z3="-3.747154663164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593318178442e1" y3="7.408019345800e-1" z3="-4.206326249707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599111139484e1" y3="2.170588251018e0" z3="-1.697027151337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719047257422e1" y3="2.839288164967e0" z3="-1.024671056563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969358005219e1" y3="2.783409135935e-2" z3="-2.267258058363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846616495841e1" y3="7.417787787621e-1" z3="-1.795377145804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842342025597e1" y3="2.119219454869e0" z3="-1.840518402006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965756111115e1" y3="2.882360537234e0" z3="-3.118430419242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.400824875408e-2" y3="4.243409932375e0" z3="3.193358591927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236791323777e0" y3="4.954613250472e0" z3="3.541502069139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229437189661e0" y3="6.380645094396e0" z3="5.300261904619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680142522653e-4" y3="7.091562935582e0" z3="5.752258633633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496463048750e0" y3="4.274189027761e0" z3="3.519075207305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255166015309e0" y3="4.975564544955e0" z3="4.582991173123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245350397474e0" y3="6.374022033058e0" z3="5.479322654139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478660410173e0" y3="7.110637651772e0" z3="4.217365878668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937463454672e0" y3="4.287151080531e0" z3="1.802597210735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721533273241e0" y3="4.977986368636e0" z3="3.694967430437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732318088301e0" y3="6.401029376245e0" z3="3.454316294970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928593370282e0" y3="7.070965359271e0" z3="9.709486646211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389333935537e0" y3="4.239205002637e0" z3="2.678620988182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152804850809e0" y3="4.961685519765e0" z3="2.490037236100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165202636035e0" y3="6.382884875575e0" z3="1.909788858268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389957313668e0" y3="7.051592608575e0" z3="1.027918066264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844972511005e0" y3="4.256850852172e0" z3="5.547256974309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613640545278e0" y3="4.956617861964e0" z3="4.523579414208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609191304258e0" y3="6.363024148689e0" z3="3.321238062793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849489391450e0" y3="7.053666728061e0" z3="2.924915968369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229616876145e1" y3="4.259053496903e0" z3="5.250227291674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107314971124e1" y3="4.971949452337e0" z3="6.272361713885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105723699189e1" y3="6.393128264771e0" z3="5.049508161314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230562347296e1" y3="7.119509092434e0" z3="4.225599223021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475274949337e1" y3="4.308866091782e0" z3="2.281950246392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354384395726e1" y3="4.986577660560e0" z3="4.515553944832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354337606334e1" y3="6.399067153634e0" z3="4.996969966037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477245855098e1" y3="7.100469888997e0" z3="3.870228859469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721845219258e1" y3="4.271429010399e0" z3="4.167768502913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598353222282e1" y3="4.991375480362e0" z3="1.787351064723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597685723802e1" y3="6.390619243872e0" z3="2.553001150876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718856083481e1" y3="7.132132403322e0" z3="-3.542445560242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707502612e1" y3="4.272522059284e0" z3="1.276048928254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843539585702e1" y3="4.937600920898e0" z3="1.414527212673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848597766772e1" y3="6.385273378775e0" z3="-6.803428437243e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968897849181e1" y3="7.106007526951e0" z3="3.797361334674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.512906804058e-2" y3="8.490270280305e0" z3="4.167262776974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224116655191e0" y3="9.221821398866e0" z3="3.853264556125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224878287017e0" y3="1.065604209968e1" z3="2.610496954794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.002573729151e-2" y3="1.137804138295e1" z3="5.052660450903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455975969698e0" y3="8.476433456923e0" z3="2.261043383799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201438196705e0" y3="9.165121974568e0" z3="2.548254392946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217682880606e0" y3="1.063681571405e1" z3="-2.141945347280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488861790942e0" y3="1.135957459805e1" z3="-3.431106632379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896976892721e0" y3="8.455311224413e0" z3="-3.624754526830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629412004854e0" y3="9.202934831230e0" z3="-2.465047113220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685816612102e0" y3="1.065538941723e1" z3="-5.062944618375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914102220808e0" y3="1.133930078248e1" z3="7.934699401465e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414997080151e0" y3="8.469790629160e0" z3="-2.442707865167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155876623626e0" y3="9.229366010301e0" z3="-4.212685970890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151919149415e0" y3="1.064833402329e1" z3="-4.301787825840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361136179869e0" y3="1.131675711788e1" z3="1.350267009851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837715368141e0" y3="8.450317934125e0" z3="-1.442886835439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620057958071e0" y3="9.221193205826e0" z3="3.132003257327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611497248733e0" y3="1.059356808739e1" z3="9.761714126452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857345639067e0" y3="1.131120988380e1" z3="1.282919493182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232420335247e1" y3="8.454599562921e0" z3="6.496320212881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111237237377e1" y3="9.188747929076e0" z3="-2.891431650520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108360272767e1" y3="1.064127821997e1" z3="-4.903206878339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228649570198e1" y3="1.134551593441e1" z3="2.264383970894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479668169898e1" y3="8.500905021640e0" z3="1.408785865535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356172304680e1" y3="9.126408472929e0" z3="-2.284443260828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354340104301e1" y3="1.068753958915e1" z3="-2.987489140610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477982846655e1" y3="1.138153479942e1" z3="-2.084678548360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721631317218e1" y3="8.561160196537e0" z3="2.209637642672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598830752992e1" y3="9.241850723155e0" z3="1.209492003571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599418665874e1" y3="1.066902380653e1" z3="2.890278158076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723010455910e1" y3="1.134425215728e1" z3="1.265655008700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966423463288e1" y3="8.513356427909e0" z3="3.959104707802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842894642097e1" y3="9.233051204280e0" z3="3.194906261602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843191971800e1" y3="1.065913403574e1" z3="3.015206802695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967618641150e1" y3="1.136654879065e1" z3="2.967010316480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.766618661319e-3" y3="1.275956708457e1" z3="-3.037043556229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202710780979e0" y3="1.350310412548e1" z3="1.412632163516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225682817270e0" y3="1.491177871396e1" z3="7.408682669982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.104497798945e-2" y3="1.564938619315e1" z3="-3.044759901292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492493011653e0" y3="1.275556181273e1" z3="3.291027601860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255954344813e0" y3="1.345435339537e1" z3="-3.022913241208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275603866974e0" y3="1.493430763392e1" z3="-3.474813234074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486840813754e0" y3="1.563255896980e1" z3="9.546796804891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910892716712e0" y3="1.275110109991e1" z3="2.551427303324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688798739783e0" y3="1.346730340150e1" z3="1.904573473657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681118265296e0" y3="1.490522766823e1" z3="2.419321061483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912230865424e0" y3="1.560346147957e1" z3="3.492022146498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370236943986e0" y3="1.273721837813e1" z3="3.044405241545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145880050152e0" y3="1.345421202449e1" z3="3.468664657516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150687391233e0" y3="1.487408741327e1" z3="3.567609453353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379104796832e0" y3="1.554973718743e1" z3="2.471327609079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847352767012e0" y3="1.272147340392e1" z3="2.206703150273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599118045845e0" y3="1.343976964537e1" z3="2.805122768122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582218728358e0" y3="1.484433723534e1" z3="2.112387932809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807800017852e0" y3="1.557486518811e1" z3="-1.438655510380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229585277637e1" y3="1.273765485288e1" z3="2.383257713312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106638235682e1" y3="1.341246873164e1" z3="2.226947615547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109289061756e1" y3="1.483257965571e1" z3="-8.751646292955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233444051895e1" y3="1.556678453309e1" z3="6.586708279961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473367840767e1" y3="1.277980763844e1" z3="1.536274793172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352965998989e1" y3="1.346658575978e1" z3="2.511153998433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352513942752e1" y3="1.490305102439e1" z3="2.328903078652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477261937241e1" y3="1.563637815957e1" z3="3.049161236784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726120962097e1" y3="1.278673450834e1" z3="-6.860752571506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597114781065e1" y3="1.353330523022e1" z3="-2.491195647530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599834704431e1" y3="1.494843728215e1" z3="3.230365538345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722038776389e1" y3="1.563100922123e1" z3="3.958668560567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968704237728e1" y3="1.279149512515e1" z3="2.724074492420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848213136996e1" y3="1.351300844998e1" z3="2.511863211671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846468650855e1" y3="1.491017128282e1" z3="3.378747726312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969356994339e1" y3="1.562080057298e1" z3="2.901461793721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.845761219750e-4" y3="1.711055618526e1" z3="-7.280198492548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231475479348e0" y3="1.778012362065e1" z3="3.239895490527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217377887295e0" y3="1.919192423141e1" z3="3.274177683525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.180511190380e-2" y3="1.988381844530e1" z3="2.385009415970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473316700039e0" y3="1.703375264502e1" z3="2.648136907485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267788170337e0" y3="1.777897058749e1" z3="1.975533293098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265074776491e0" y3="1.916310425994e1" z3="2.773548370304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505818837759e0" y3="1.987483939975e1" z3="2.679594449160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902393732877e0" y3="1.700758626690e1" z3="3.334767366456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705113802299e0" y3="1.773674595284e1" z3="3.833179309204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718629507001e0" y3="1.916504854760e1" z3="3.183262937584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945351423621e0" y3="1.988262819425e1" z3="1.995684218025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397895258428e0" y3="1.698036089789e1" z3="-7.670533060573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119907769457e0" y3="1.773146892230e1" z3="-9.997016151977e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161878543409e0" y3="1.917867692871e1" z3="1.680393010104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382520568069e0" y3="1.985464950349e1" z3="1.027457387362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847072325814e0" y3="1.703124749202e1" z3="4.955456472682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639773459706e0" y3="1.773379785184e1" z3="9.522008333897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628654049768e0" y3="1.913206961520e1" z3="1.146493138549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859239903019e0" y3="1.983510398753e1" z3="1.534962008071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229835952784e1" y3="1.698868075353e1" z3="-2.454613487575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105702966898e1" y3="1.772020981504e1" z3="5.388110310364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108061155015e1" y3="1.912281569369e1" z3="1.194594841702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231239061062e1" y3="1.985024946137e1" z3="1.401642569855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479189329907e1" y3="1.703331372707e1" z3="2.264007061775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358292073745e1" y3="1.774454725974e1" z3="-1.688623744085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354337004285e1" y3="1.918213976970e1" z3="5.625048759243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475497231152e1" y3="1.987846790196e1" z3="3.260754868298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722519910991e1" y3="1.704963275387e1" z3="4.379444431001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599923627416e1" y3="1.775078447225e1" z3="3.147340221136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600423225397e1" y3="1.916408982568e1" z3="1.081293339661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721525128073e1" y3="1.984317806082e1" z3="4.275540211594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968687202726e1" y3="1.705930592549e1" z3="3.758363198944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845241882164e1" y3="1.776614567075e1" z3="4.287479816049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844483516701e1" y3="1.917435772457e1" z3="2.702571826309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967228066120e1" y3="1.989605102821e1" z3="2.151150629389e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350525793833e-1" y3="1.654780779818e1" z3="-1.433221579062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676440056453e0" y3="1.730714036601e1" z3="-1.297682995737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301411002156e1" y3="1.735336459827e1" z3="-1.459291188848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373139191322e0" y3="1.416942846002e1" z3="-1.578509559118e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042757847105e1" y3="1.512827893777e1" z3="-1.379255693851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662730976448e1" y3="1.324424407696e1" z3="-1.299412519083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148824046694e0" y3="9.744144081897e0" z3="-1.351824003070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906483053775e0" y3="8.835217160779e0" z3="-1.589383764125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354434424621e1" y3="9.861694510224e0" z3="-1.473429759559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091694709631e0" y3="8.705599973790e0" z3="-1.543958905510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043605337347e1" y3="8.688157606973e0" z3="-1.473573862393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788935441688e1" y3="6.791889868279e0" z3="-1.266419329908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776362793319e0" y3="2.633256373442e0" z3="-1.586880234664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538043105895e0" y3="2.634569721169e0" z3="-1.533164902658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394132033293e1" y3="2.618744670036e0" z3="-1.372898434775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282170370314e0" y3="1.470626787426e0" z3="-1.457540012779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.776528511537e0" y3="1.523055944236e0" z3="-1.382443327959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656510508095e1" y3="2.571182292428e-1" z3="-1.627264388469e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.0092,.0196;-1.1896,.6976,-.1186;-1.1548,2.1441,-.3726;.0327,2.8937,.0278;2.5173,-.0006,.051;1.2707,.6817,-.2466;1.277,2.1977,-.1865;2.5173,2.8727,.1207;4.9529,.0211,.018;3.7118,.7237,-.0386;3.6883,2.1469,-.0448;4.9106,2.8954,-.2385;7.3792,-.0129,-.0424;6.1839,.6924,-.1312;6.2166,2.1445,-.3596;7.4038,2.8755,.0467;9.8816,-.0158,.1311;8.6515,.6868,-.2089;8.6627,2.1894,-.0679;9.8664,2.8556,.3884;12.3025,-.0082,.2342;11.0662,.7032,.2414;11.0665,2.1412,.3668;12.2763,2.865,.384;14.7182,.0172,-.0491;13.5161,.695,.1048;13.4694,2.15,-.0698;14.7398,2.9049,-.1583;17.2408,-.026,-.3747;15.9332,.7408,-.4206;15.9911,2.1706,-.1697;17.1905,2.8393,-.1025;19.6936,.0278,-.0227;18.4662,.7418,-.1795;18.4234,2.1192,-.1841;19.6576,2.8824,-.3118;.014,4.2434,.3193;-1.2368,4.9546,.3542;-1.2294,6.3806,.53;.0004,7.0916,.5752;2.4965,4.2742,.3519;1.2552,4.9756,.4583;1.2454,6.374,.5479;2.4787,7.1106,.4217;4.9375,4.2872,.1803;3.7215,4.978,.3695;3.7323,6.401,.3454;4.9286,7.071,.0971;7.3893,4.2392,.2679;6.1528,4.9617,.249;6.1652,6.3829,.191;7.39,7.0516,.1028;9.845,4.2569,.5547;8.6136,4.9566,.4524;8.6092,6.363,.3321;9.8495,7.0537,.2925;12.2962,4.2591,.525;11.0731,4.9719,.6272;11.0572,6.3931,.505;12.3056,7.1195,.4226;14.7527,4.3089,.2282;13.5438,4.9866,.4516;13.5434,6.3991,.4997;14.7725,7.1005,.387;17.2185,4.2714,.0417;15.9835,4.9914,.1787;15.9769,6.3906,.2553;17.1886,7.1321,-.0354;19.6771,4.2725,.1276;18.4354,4.9376,.1415;18.486,6.3853,-.0007;19.689,7.106,.3797;-.0251,8.4903,.4167;-1.2241,9.2218,.3853;-1.2249,10.656,.261;-.02,11.378,.0505;2.456,8.4764,.2261;1.2014,9.1651,.0255;1.2177,10.6368,-.2142;2.4889,11.3596,-.0343;4.897,8.4553,-.3625;3.6294,9.2029,-.2465;3.6858,10.6554,-.0506;4.9141,11.3393,.0793;7.415,8.4698,-.2443;6.1559,9.2294,-.4213;6.1519,10.6483,-.043;7.3611,11.3168,.135;9.8377,8.4503,-.1443;8.6201,9.2212,.0313;8.6115,10.5936,.0976;9.8573,11.3112,.1283;12.3242,8.4546,.065;11.1124,9.1887,-.2891;11.0836,10.6413,-.049;12.2865,11.3455,.0226;14.7967,8.5009,.1409;13.5617,9.1264,-.2284;13.5434,10.6875,-.2987;14.7798,11.3815,-.0208;17.2163,8.5612,.221;15.9883,9.2419,.1209;15.9942,10.669,.0289;17.2301,11.3443,.1266;19.6642,8.5134,.3959;18.4289,9.2331,.3195;18.4319,10.6591,.3015;19.6762,11.3665,.2967;-.0068,12.7596,-.0304;-1.2027,13.5031,.1413;-1.2257,14.9118,.0741;-.021,15.6494,-.3045;2.4925,12.7556,.0329;1.256,13.4544,-.3023;1.2756,14.9343,-.3475;2.4868,15.6326,.0955;4.9109,12.7511,.2551;3.6888,13.4673,.1905;3.6811,14.9052,.2419;4.9122,15.6035,.3492;7.3702,12.7372,.3044;6.1459,13.4542,.3469;6.1507,14.8741,.3568;7.3791,15.5497,.2471;9.8474,12.7215,.2207;8.5991,13.4398,.2805;8.5822,14.8443,.2112;9.8078,15.5749,-.1439;12.2959,12.7377,.2383;11.0664,13.4125,.2227;11.0929,14.8326,-.0875;12.3344,15.5668,.0659;14.7337,12.7798,.1536;13.5297,13.4666,.2511;13.5251,14.9031,.2329;14.7726,15.6364,.3049;17.2612,12.7867,-.0686;15.9711,13.5333,-.0249;15.9983,14.9484,.323;17.2204,15.631,.3959;19.687,12.7915,.2724;18.4821,13.513,.2512;18.4647,14.9102,.3379;19.6936,15.6208,.2901;.0005,17.1106,-.0728;-1.2315,17.7801,.324;-1.2174,19.1919,.3274;.0218,19.8838,.2385;2.4733,17.0338,.2648;1.2678,17.779,.1976;1.2651,19.1631,.2774;2.5058,19.8748,.268;4.9024,17.0076,.3335;3.7051,17.7367,.3833;3.7186,19.165,.3183;4.9454,19.8826,.1996;7.3979,16.9804,-.0767;6.1199,17.7315,-.001;6.1619,19.1787,.168;7.3825,19.8546,.1027;9.8471,17.0312,.0496;8.6398,17.7338,.0952;8.6287,19.1321,.1146;9.8592,19.8351,.1535;12.2984,16.9887,-.2455;11.057,17.7202,.0054;11.0806,19.1228,.1195;12.3124,19.8502,.1402;14.7919,17.0333,.2264;13.5829,17.7445,-.1689;13.5434,19.1821,.0563;14.755,19.8785,.0326;17.2252,17.0496,.4379;15.9992,17.7508,.3147;16.0042,19.1641,.1081;17.2153,19.8432,.0428;19.6869,17.0593,.3758;18.4524,17.7661,.4287;18.4448,19.1744,.2703;19.6723,19.8961,.2151;-.1351,16.5478,-1.4332;6.6764,17.3071,-1.2977;13.0141,17.3534,-1.4593;1.3731,14.1694,-1.5785;10.4276,15.1283,-1.3793;16.6273,13.2442,-1.2994;1.1488,9.7441,-1.3518;6.9065,8.8352,-1.5894;13.5443,9.8617,-1.4734;4.0917,8.7056,-1.544;10.4361,8.6882,-1.4736;17.8894,6.7919,-1.2664;-1.7764,2.6333,-1.5869;5.538,2.6346,-1.5332;13.9413,2.6187,-1.3729;1.2822,1.4706,-1.4575;8.7765,1.5231,-1.3824;16.5651,.2571,-1.6273;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="176">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.206917624673e-2" y3="-9.163792318430e-3" z3="1.959461745588e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189639824742e0" y3="6.976469843022e-1" z3="-1.185735543061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154846554207e0" y3="2.144089529972e0" z3="-3.726391332446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.272289018351e-2" y3="2.893661901023e0" z3="2.779039136451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517313355893e0" y3="-6.313334801640e-4" z3="5.098556053740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270690987070e0" y3="6.816572381803e-1" z3="-2.465729249390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277021313618e0" y3="2.197732640806e0" z3="-1.865317367503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517266759717e0" y3="2.872659136758e0" z3="1.207197873489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952896682030e0" y3="2.107873765378e-2" z3="1.803021925532e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711803675910e0" y3="7.236922990594e-1" z3="-3.863265735352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688288274781e0" y3="2.146923073255e0" z3="-4.480316762473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910574221710e0" y3="2.895379687209e0" z3="-2.385328280057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379225183230e0" y3="-1.285198512820e-2" z3="-4.241187720348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183882258058e0" y3="6.923525695785e-1" z3="-1.312400982493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216629268211e0" y3="2.144507436733e0" z3="-3.596183174030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403780107862e0" y3="2.875488837668e0" z3="4.668392052045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881551831346e0" y3="-1.579077390893e-2" z3="1.311065173290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651477010303e0" y3="6.868207012793e-1" z3="-2.089170582069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662719681571e0" y3="2.189353763509e0" z3="-6.794178554708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866359071411e0" y3="2.855579914699e0" z3="3.883824285639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252085741e1" y3="-8.236374909395e-3" z3="2.342101332668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621792303e1" y3="7.032033022497e-1" z3="2.414277939117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106654168193e1" y3="2.141235360177e0" z3="3.668010277352e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227626462510e1" y3="2.864952087958e0" z3="3.840241719437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471822055293e1" y3="1.715750578236e-2" z3="-4.911596691031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351614379148e1" y3="6.950290880321e-1" z3="1.047631142240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346937684474e1" y3="2.149954917147e0" z3="-6.976783085430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473976045209e1" y3="2.904904013713e0" z3="-1.583373137039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724080705692e1" y3="-2.598410916124e-2" z3="-3.747154663164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593318178442e1" y3="7.408019345800e-1" z3="-4.206326249707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599111139484e1" y3="2.170588251018e0" z3="-1.697027151337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719047257422e1" y3="2.839288164967e0" z3="-1.024671056563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969358005219e1" y3="2.783409135935e-2" z3="-2.267258058363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846616495841e1" y3="7.417787787621e-1" z3="-1.795377145804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842342025597e1" y3="2.119219454869e0" z3="-1.840518402006e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965756111115e1" y3="2.882360537234e0" z3="-3.118430419242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.400824875408e-2" y3="4.243409932375e0" z3="3.193358591927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236791323777e0" y3="4.954613250472e0" z3="3.541502069139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229437189661e0" y3="6.380645094396e0" z3="5.300261904619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680142522653e-4" y3="7.091562935582e0" z3="5.752258633633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496463048750e0" y3="4.274189027761e0" z3="3.519075207305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255166015309e0" y3="4.975564544955e0" z3="4.582991173123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245350397474e0" y3="6.374022033058e0" z3="5.479322654139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478660410173e0" y3="7.110637651772e0" z3="4.217365878668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937463454672e0" y3="4.287151080531e0" z3="1.802597210735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721533273241e0" y3="4.977986368636e0" z3="3.694967430437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732318088301e0" y3="6.401029376245e0" z3="3.454316294970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928593370282e0" y3="7.070965359271e0" z3="9.709486646211e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389333935537e0" y3="4.239205002637e0" z3="2.678620988182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152804850809e0" y3="4.961685519765e0" z3="2.490037236100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165202636035e0" y3="6.382884875575e0" z3="1.909788858268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389957313668e0" y3="7.051592608575e0" z3="1.027918066264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844972511005e0" y3="4.256850852172e0" z3="5.547256974309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613640545278e0" y3="4.956617861964e0" z3="4.523579414208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609191304258e0" y3="6.363024148689e0" z3="3.321238062793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849489391450e0" y3="7.053666728061e0" z3="2.924915968369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229616876145e1" y3="4.259053496903e0" z3="5.250227291674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107314971124e1" y3="4.971949452337e0" z3="6.272361713885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105723699189e1" y3="6.393128264771e0" z3="5.049508161314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230562347296e1" y3="7.119509092434e0" z3="4.225599223021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475274949337e1" y3="4.308866091782e0" z3="2.281950246392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354384395726e1" y3="4.986577660560e0" z3="4.515553944832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354337606334e1" y3="6.399067153634e0" z3="4.996969966037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477245855098e1" y3="7.100469888997e0" z3="3.870228859469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721845219258e1" y3="4.271429010399e0" z3="4.167768502913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598353222282e1" y3="4.991375480362e0" z3="1.787351064723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597685723802e1" y3="6.390619243872e0" z3="2.553001150876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718856083481e1" y3="7.132132403322e0" z3="-3.542445560242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707502612e1" y3="4.272522059284e0" z3="1.276048928254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843539585702e1" y3="4.937600920898e0" z3="1.414527212673e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848597766772e1" y3="6.385273378775e0" z3="-6.803428437243e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968897849181e1" y3="7.106007526951e0" z3="3.797361334674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.512906804058e-2" y3="8.490270280305e0" z3="4.167262776974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224116655191e0" y3="9.221821398866e0" z3="3.853264556125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224878287017e0" y3="1.065604209968e1" z3="2.610496954794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.002573729151e-2" y3="1.137804138295e1" z3="5.052660450903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455975969698e0" y3="8.476433456923e0" z3="2.261043383799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201438196705e0" y3="9.165121974568e0" z3="2.548254392946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217682880606e0" y3="1.063681571405e1" z3="-2.141945347280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488861790942e0" y3="1.135957459805e1" z3="-3.431106632379e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896976892721e0" y3="8.455311224413e0" z3="-3.624754526830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629412004854e0" y3="9.202934831230e0" z3="-2.465047113220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685816612102e0" y3="1.065538941723e1" z3="-5.062944618375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914102220808e0" y3="1.133930078248e1" z3="7.934699401465e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414997080151e0" y3="8.469790629160e0" z3="-2.442707865167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155876623626e0" y3="9.229366010301e0" z3="-4.212685970890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151919149415e0" y3="1.064833402329e1" z3="-4.301787825840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361136179869e0" y3="1.131675711788e1" z3="1.350267009851e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837715368141e0" y3="8.450317934125e0" z3="-1.442886835439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620057958071e0" y3="9.221193205826e0" z3="3.132003257327e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611497248733e0" y3="1.059356808739e1" z3="9.761714126452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857345639067e0" y3="1.131120988380e1" z3="1.282919493182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232420335247e1" y3="8.454599562921e0" z3="6.496320212881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111237237377e1" y3="9.188747929076e0" z3="-2.891431650520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108360272767e1" y3="1.064127821997e1" z3="-4.903206878339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228649570198e1" y3="1.134551593441e1" z3="2.264383970894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479668169898e1" y3="8.500905021640e0" z3="1.408785865535e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356172304680e1" y3="9.126408472929e0" z3="-2.284443260828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354340104301e1" y3="1.068753958915e1" z3="-2.987489140610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477982846655e1" y3="1.138153479942e1" z3="-2.084678548360e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721631317218e1" y3="8.561160196537e0" z3="2.209637642672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598830752992e1" y3="9.241850723155e0" z3="1.209492003571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599418665874e1" y3="1.066902380653e1" z3="2.890278158076e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723010455910e1" y3="1.134425215728e1" z3="1.265655008700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966423463288e1" y3="8.513356427909e0" z3="3.959104707802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842894642097e1" y3="9.233051204280e0" z3="3.194906261602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843191971800e1" y3="1.065913403574e1" z3="3.015206802695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967618641150e1" y3="1.136654879065e1" z3="2.967010316480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.766618661319e-3" y3="1.275956708457e1" z3="-3.037043556229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202710780979e0" y3="1.350310412548e1" z3="1.412632163516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225682817270e0" y3="1.491177871396e1" z3="7.408682669982e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.104497798945e-2" y3="1.564938619315e1" z3="-3.044759901292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492493011653e0" y3="1.275556181273e1" z3="3.291027601860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255954344813e0" y3="1.345435339537e1" z3="-3.022913241208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275603866974e0" y3="1.493430763392e1" z3="-3.474813234074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486840813754e0" y3="1.563255896980e1" z3="9.546796804891e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910892716712e0" y3="1.275110109991e1" z3="2.551427303324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688798739783e0" y3="1.346730340150e1" z3="1.904573473657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681118265296e0" y3="1.490522766823e1" z3="2.419321061483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912230865424e0" y3="1.560346147957e1" z3="3.492022146498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370236943986e0" y3="1.273721837813e1" z3="3.044405241545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145880050152e0" y3="1.345421202449e1" z3="3.468664657516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150687391233e0" y3="1.487408741327e1" z3="3.567609453353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379104796832e0" y3="1.554973718743e1" z3="2.471327609079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847352767012e0" y3="1.272147340392e1" z3="2.206703150273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599118045845e0" y3="1.343976964537e1" z3="2.805122768122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582218728358e0" y3="1.484433723534e1" z3="2.112387932809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807800017852e0" y3="1.557486518811e1" z3="-1.438655510380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229585277637e1" y3="1.273765485288e1" z3="2.383257713312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106638235682e1" y3="1.341246873164e1" z3="2.226947615547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109289061756e1" y3="1.483257965571e1" z3="-8.751646292955e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233444051895e1" y3="1.556678453309e1" z3="6.586708279961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473367840767e1" y3="1.277980763844e1" z3="1.536274793172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352965998989e1" y3="1.346658575978e1" z3="2.511153998433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352513942752e1" y3="1.490305102439e1" z3="2.328903078652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477261937241e1" y3="1.563637815957e1" z3="3.049161236784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726120962097e1" y3="1.278673450834e1" z3="-6.860752571506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597114781065e1" y3="1.353330523022e1" z3="-2.491195647530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599834704431e1" y3="1.494843728215e1" z3="3.230365538345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722038776389e1" y3="1.563100922123e1" z3="3.958668560567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968704237728e1" y3="1.279149512515e1" z3="2.724074492420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848213136996e1" y3="1.351300844998e1" z3="2.511863211671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846468650855e1" y3="1.491017128282e1" z3="3.378747726312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969356994339e1" y3="1.562080057298e1" z3="2.901461793721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.845761219750e-4" y3="1.711055618526e1" z3="-7.280198492548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231475479348e0" y3="1.778012362065e1" z3="3.239895490527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217377887295e0" y3="1.919192423141e1" z3="3.274177683525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.180511190380e-2" y3="1.988381844530e1" z3="2.385009415970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473316700039e0" y3="1.703375264502e1" z3="2.648136907485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267788170337e0" y3="1.777897058749e1" z3="1.975533293098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265074776491e0" y3="1.916310425994e1" z3="2.773548370304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505818837759e0" y3="1.987483939975e1" z3="2.679594449160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902393732877e0" y3="1.700758626690e1" z3="3.334767366456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705113802299e0" y3="1.773674595284e1" z3="3.833179309204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718629507001e0" y3="1.916504854760e1" z3="3.183262937584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945351423621e0" y3="1.988262819425e1" z3="1.995684218025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397895258428e0" y3="1.698036089789e1" z3="-7.670533060573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119907769457e0" y3="1.773146892230e1" z3="-9.997016151977e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161878543409e0" y3="1.917867692871e1" z3="1.680393010104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382520568069e0" y3="1.985464950349e1" z3="1.027457387362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847072325814e0" y3="1.703124749202e1" z3="4.955456472682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639773459706e0" y3="1.773379785184e1" z3="9.522008333897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628654049768e0" y3="1.913206961520e1" z3="1.146493138549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859239903019e0" y3="1.983510398753e1" z3="1.534962008071e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229835952784e1" y3="1.698868075353e1" z3="-2.454613487575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105702966898e1" y3="1.772020981504e1" z3="5.388110310364e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108061155015e1" y3="1.912281569369e1" z3="1.194594841702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231239061062e1" y3="1.985024946137e1" z3="1.401642569855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479189329907e1" y3="1.703331372707e1" z3="2.264007061775e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358292073745e1" y3="1.774454725974e1" z3="-1.688623744085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354337004285e1" y3="1.918213976970e1" z3="5.625048759243e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475497231152e1" y3="1.987846790196e1" z3="3.260754868298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722519910991e1" y3="1.704963275387e1" z3="4.379444431001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599923627416e1" y3="1.775078447225e1" z3="3.147340221136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600423225397e1" y3="1.916408982568e1" z3="1.081293339661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721525128073e1" y3="1.984317806082e1" z3="4.275540211594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968687202726e1" y3="1.705930592549e1" z3="3.758363198944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845241882164e1" y3="1.776614567075e1" z3="4.287479816049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844483516701e1" y3="1.917435772457e1" z3="2.702571826309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967228066120e1" y3="1.989605102821e1" z3="2.151150629389e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350525793833e-1" y3="1.654780779818e1" z3="-1.433221579062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676440056453e0" y3="1.730714036601e1" z3="-1.297682995737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301411002156e1" y3="1.735336459827e1" z3="-1.459291188848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373139191322e0" y3="1.416942846002e1" z3="-1.578509559118e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042757847105e1" y3="1.512827893777e1" z3="-1.379255693851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662730976448e1" y3="1.324424407696e1" z3="-1.299412519083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148824046694e0" y3="9.744144081897e0" z3="-1.351824003070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906483053775e0" y3="8.835217160779e0" z3="-1.589383764125e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354434424621e1" y3="9.861694510224e0" z3="-1.473429759559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091694709631e0" y3="8.705599973790e0" z3="-1.543958905510e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043605337347e1" y3="8.688157606973e0" z3="-1.473573862393e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788935441688e1" y3="6.791889868279e0" z3="-1.266419329908e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776362793319e0" y3="2.633256373442e0" z3="-1.586880234664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538043105895e0" y3="2.634569721169e0" z3="-1.533164902658e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394132033293e1" y3="2.618744670036e0" z3="-1.372898434775e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282170370314e0" y3="1.470626787426e0" z3="-1.457540012779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.776528511537e0" y3="1.523055944236e0" z3="-1.382443327959e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656510508095e1" y3="2.571182292428e-1" z3="-1.627264388469e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.0092,.0196;-1.1896,.6976,-.1186;-1.1548,2.1441,-.3726;.0327,2.8937,.0278;2.5173,-.0006,.051;1.2707,.6817,-.2466;1.277,2.1977,-.1865;2.5173,2.8727,.1207;4.9529,.0211,.018;3.7118,.7237,-.0386;3.6883,2.1469,-.0448;4.9106,2.8954,-.2385;7.3792,-.0129,-.0424;6.1839,.6924,-.1312;6.2166,2.1445,-.3596;7.4038,2.8755,.0467;9.8816,-.0158,.1311;8.6515,.6868,-.2089;8.6627,2.1894,-.0679;9.8664,2.8556,.3884;12.3025,-.0082,.2342;11.0662,.7032,.2414;11.0665,2.1412,.3668;12.2763,2.865,.384;14.7182,.0172,-.0491;13.5161,.695,.1048;13.4694,2.15,-.0698;14.7398,2.9049,-.1583;17.2408,-.026,-.3747;15.9332,.7408,-.4206;15.9911,2.1706,-.1697;17.1905,2.8393,-.1025;19.6936,.0278,-.0227;18.4662,.7418,-.1795;18.4234,2.1192,-.1841;19.6576,2.8824,-.3118;.014,4.2434,.3193;-1.2368,4.9546,.3542;-1.2294,6.3806,.53;.0004,7.0916,.5752;2.4965,4.2742,.3519;1.2552,4.9756,.4583;1.2454,6.374,.5479;2.4787,7.1106,.4217;4.9375,4.2872,.1803;3.7215,4.978,.3695;3.7323,6.401,.3454;4.9286,7.071,.0971;7.3893,4.2392,.2679;6.1528,4.9617,.249;6.1652,6.3829,.191;7.39,7.0516,.1028;9.845,4.2569,.5547;8.6136,4.9566,.4524;8.6092,6.363,.3321;9.8495,7.0537,.2925;12.2962,4.2591,.525;11.0731,4.9719,.6272;11.0572,6.3931,.505;12.3056,7.1195,.4226;14.7527,4.3089,.2282;13.5438,4.9866,.4516;13.5434,6.3991,.4997;14.7725,7.1005,.387;17.2185,4.2714,.0417;15.9835,4.9914,.1787;15.9769,6.3906,.2553;17.1886,7.1321,-.0354;19.6771,4.2725,.1276;18.4354,4.9376,.1415;18.486,6.3853,-.0007;19.689,7.106,.3797;-.0251,8.4903,.4167;-1.2241,9.2218,.3853;-1.2249,10.656,.261;-.02,11.378,.0505;2.456,8.4764,.2261;1.2014,9.1651,.0255;1.2177,10.6368,-.2142;2.4889,11.3596,-.0343;4.897,8.4553,-.3625;3.6294,9.2029,-.2465;3.6858,10.6554,-.0506;4.9141,11.3393,.0793;7.415,8.4698,-.2443;6.1559,9.2294,-.4213;6.1519,10.6483,-.043;7.3611,11.3168,.135;9.8377,8.4503,-.1443;8.6201,9.2212,.0313;8.6115,10.5936,.0976;9.8573,11.3112,.1283;12.3242,8.4546,.065;11.1124,9.1887,-.2891;11.0836,10.6413,-.049;12.2865,11.3455,.0226;14.7967,8.5009,.1409;13.5617,9.1264,-.2284;13.5434,10.6875,-.2987;14.7798,11.3815,-.0208;17.2163,8.5612,.221;15.9883,9.2419,.1209;15.9942,10.669,.0289;17.2301,11.3443,.1266;19.6642,8.5134,.3959;18.4289,9.2331,.3195;18.4319,10.6591,.3015;19.6762,11.3665,.2967;-.0068,12.7596,-.0304;-1.2027,13.5031,.1413;-1.2257,14.9118,.0741;-.021,15.6494,-.3045;2.4925,12.7556,.0329;1.256,13.4544,-.3023;1.2756,14.9343,-.3475;2.4868,15.6326,.0955;4.9109,12.7511,.2551;3.6888,13.4673,.1905;3.6811,14.9052,.2419;4.9122,15.6035,.3492;7.3702,12.7372,.3044;6.1459,13.4542,.3469;6.1507,14.8741,.3568;7.3791,15.5497,.2471;9.8474,12.7215,.2207;8.5991,13.4398,.2805;8.5822,14.8443,.2112;9.8078,15.5749,-.1439;12.2959,12.7377,.2383;11.0664,13.4125,.2227;11.0929,14.8326,-.0875;12.3344,15.5668,.0659;14.7337,12.7798,.1536;13.5297,13.4666,.2511;13.5251,14.9031,.2329;14.7726,15.6364,.3049;17.2612,12.7867,-.0686;15.9711,13.5333,-.0249;15.9983,14.9484,.323;17.2204,15.631,.3959;19.687,12.7915,.2724;18.4821,13.513,.2512;18.4647,14.9102,.3379;19.6936,15.6208,.2901;.0005,17.1106,-.0728;-1.2315,17.7801,.324;-1.2174,19.1919,.3274;.0218,19.8838,.2385;2.4733,17.0338,.2648;1.2678,17.779,.1976;1.2651,19.1631,.2774;2.5058,19.8748,.268;4.9024,17.0076,.3335;3.7051,17.7367,.3833;3.7186,19.165,.3183;4.9454,19.8826,.1996;7.3979,16.9804,-.0767;6.1199,17.7315,-.001;6.1619,19.1787,.168;7.3825,19.8546,.1027;9.8471,17.0312,.0496;8.6398,17.7338,.0952;8.6287,19.1321,.1146;9.8592,19.8351,.1535;12.2984,16.9887,-.2455;11.057,17.7202,.0054;11.0806,19.1228,.1195;12.3124,19.8502,.1402;14.7919,17.0333,.2264;13.5829,17.7445,-.1689;13.5434,19.1821,.0563;14.755,19.8785,.0326;17.2252,17.0496,.4379;15.9992,17.7508,.3147;16.0042,19.1641,.1081;17.2153,19.8432,.0428;19.6869,17.0593,.3758;18.4524,17.7661,.4287;18.4448,19.1744,.2703;19.6723,19.8961,.2151;-.1351,16.5478,-1.4332;6.6764,17.3071,-1.2977;13.0141,17.3534,-1.4593;1.3731,14.1694,-1.5785;10.4276,15.1283,-1.3793;16.6273,13.2442,-1.2994;1.1488,9.7441,-1.3518;6.9065,8.8352,-1.5894;13.5443,9.8617,-1.4734;4.0917,8.7056,-1.544;10.4361,8.6882,-1.4736;17.8894,6.7919,-1.2664;-1.7764,2.6333,-1.5869;5.538,2.6346,-1.5332;13.9413,2.6187,-1.3729;1.2822,1.4706,-1.4575;8.7765,1.5231,-1.3824;16.5651,.2571,-1.6273;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.8591765</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35841.3823769</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.2220326</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.5557123</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9879615</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3105007</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.2569014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35842.8031350</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1767797</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.2127844</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.8737670</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1252958</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.5693928</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.3625979</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0782526</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.4025009</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.3572138</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0398880</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.0396694</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1102426</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0254031</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.4903629</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5880806</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0263254</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5357081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6184952</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285280</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5893771</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6435572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290672</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5981778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6204003</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301129</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6011401</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6124438</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303402</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6172849</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6217960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298655</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6276968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6310263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296260</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.633736</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-8.723934649867e-3 -1.746534794925e-2 -1.405902257174e-2 -8.748891245190e-3 -1.596405510272e-3 -3.468822060311e-3 -1.231714140804e-2 1.010595974334e-2 -1.593674912828e-2 1.058089386289e-2 1.944993430831e-2 8.762949894597e-4 6.030361067394e-3 1.124542802120e-2 1.020508690133e-5 4.945034121896e-4 2.224439518007e-2 -8.102010055088e-3 -4.036141959344e-3 -8.495631261793e-3 -3.312749008712e-3 -9.912722254935e-4 2.834893296333e-2 1.313132270019e-2 -5.095049835802e-3 -2.715385039621e-2 1.765293693300e-2 -2.791112638778e-2 2.033619401231e-2 -6.590087673617e-3 8.225995579967e-3 2.212502637553e-2 6.343472748070e-3 1.170951767137e-2 -3.743839585168e-3 -9.711729748063e-3 -1.845611490515e-2 2.306191011432e-2 2.423701928087e-2 1.513580860411e-2 -2.662352688792e-2 -6.248432294834e-4 2.611101928296e-2 3.816212905880e-3 -2.382369969401e-2 2.235123761897e-3 -6.359571449990e-3 3.875539613245e-3 -1.324616464617e-2 1.851216198176e-2 
8.349931336413e-3 1.799100793086e-2 -4.341313357056e-3 -1.583715917084e-2 -1.651344680491e-2 -1.597412178938e-2 -2.204115397782e-2 -1.557453821867e-2 -1.139279500883e-2 -5.165000493977e-3 4.033143717859e-2 2.316512275341e-2 -4.399223434011e-3 1.036896411459e-2 -1.850367722712e-2 1.573836709336e-3 7.525774135242e-3 2.147519552608e-2 -4.334146500342e-4 1.253445019594e-2 -2.680473148265e-2 8.078692842098e-4 -2.431330803416e-2 1.521038523533e-2 -1.090775311400e-2 -1.666670530973e-2 2.814151463289e-4 -1.451440971863e-4 -1.585781391074e-2 3.675259498568e-2 3.777920586589e-3 2.476663383771e-2 1.876060861986e-2 -2.227103258470e-2 6.326824320996e-3 -3.927603141574e-3 8.196462463995e-3 3.350465738510e-3 -1.070841553050e-2 -2.343055533332e-3 -1.966882045290e-2 3.765989016854e-2 1.212101609844e-2 1.323503873210e-2 1.567731130187e-2 1.429392702720e-2 6.592128570914e-3 1.881027555949e-2 -1.353516204501e-3 -7.073261267945e-3 -2.512188175395e-3 -4.502810473638e-3 -1.043949589621e-2 -1.777753694710e-2 2.833271821041e-3 
4.004955827027e-2 1.306985857868e-2 -2.196492980137e-2 -6.284673044093e-3 -1.088398784858e-2 -3.070592826729e-2 4.352865178435e-2 -3.818923854963e-3 -5.824876674205e-3 -3.982295717498e-2 3.301127699798e-3 -1.221474098501e-2 1.304532240419e-2 -1.242667700312e-2 -1.827025433340e-2 -5.645626869862e-3 -2.503576639500e-2 -1.641125170361e-2 2.940182509417e-2 1.295220962364e-2 6.453827680278e-3 -6.990656616528e-3 -4.591159786512e-3 -1.689888117005e-2 -6.430601019558e-3 -1.003426081638e-2 -9.696230782286e-3 -2.868026671254e-2 -9.412369056353e-3 1.733935324993e-2 1.891206131899e-2 -6.347094660404e-3 2.302467578954e-2 -3.916914449691e-2 3.521178987694e-3 6.099391461043e-3 -1.873094933961e-2 -2.558078221969e-2 6.496738281506e-3 -1.977951899779e-2 2.635835182527e-2 1.017047910545e-2 -2.305097312894e-2 -2.643482478027e-2 7.119166586567e-3 7.114706217603e-3 2.128435530562e-2 -2.099091483286e-2 -8.231639099564e-4 2.064608121545e-3 -1.401078322122e-2 3.440667486810e-2 2.221200201923e-2 1.651534972027e-2 -1.114648108169e-2 
-1.142632933448e-2 1.894895943748e-2 1.132085411562e-2 -3.027367421708e-3 -8.347186814510e-3 -8.491730884364e-3 -5.168685327378e-3 -1.060983591685e-2 2.002372300972e-2 -5.948304697148e-3 -5.804334276372e-3 8.364957357631e-3 1.012031666998e-2 6.125968545152e-3 1.676316108526e-2 2.791006627429e-3 9.195304979736e-3 -2.904645294450e-2 4.799140143694e-3 -1.087501766620e-2 -2.070281807541e-2 -1.322901479767e-2 9.273364453143e-3 1.495758860565e-2 -5.313831472135e-3 9.754354955683e-3 -2.670196074408e-2 -2.923368561541e-3 -7.053223134536e-3 1.863098469757e-2 1.948318200803e-2 -3.450333059504e-3 -2.394894916211e-2 1.518771803486e-4 8.851364278622e-3 3.025582685977e-2 -2.106330055014e-2 1.644819808139e-2 -5.612014582121e-3 -3.416464948014e-2 7.312141834224e-3 1.619315759939e-2 -1.088532577200e-2 -2.204794012015e-2 9.931179850215e-4 -4.060255163407e-4 1.548882124641e-3 -4.796055064766e-3 1.574894466485e-2 4.274805910452e-3 -8.784708077206e-3 8.513370520129e-4 2.023705229466e-2 2.873213373924e-2 6.757282992886e-3 
1.345044933972e-2 -1.694028093392e-2 1.737960543188e-2 8.230950581634e-3 2.601515240116e-2 3.941710598429e-3 1.793874295661e-2 -1.610369909530e-2 2.024839608323e-3 -8.827914801607e-3 3.518632072475e-3 7.082702710871e-3 -1.877107085469e-3 -2.496875889188e-3 1.325434348728e-2 -4.389615308317e-2 1.638459317088e-2 2.405815361895e-2 -1.417397534165e-2 -5.142572619155e-3 1.393805012346e-2 1.148149206999e-2 2.542940655204e-2 -2.394010326411e-2 1.613406864969e-2 3.064392130461e-3 8.686816376926e-3 -5.528002004726e-3 8.332464909230e-3 -4.462334154584e-2 -1.758642274611e-2 -2.826923753440e-2 2.167755967177e-2 7.210563502108e-3 5.741094588042e-3 -7.867885927860e-4 -3.873048925133e-3 1.797650931836e-2 4.242989612958e-3 2.559000845262e-2 -3.229629503626e-3 2.331652051524e-2 9.006373094348e-3 -1.130662497668e-2 -2.507678290119e-3 2.665682237582e-2 -3.895750887222e-2 1.781898377929e-2 -5.245157154055e-3 -7.437892789537e-5 -1.958323868776e-2 -6.437417376289e-3 -9.979134706623e-3 -1.374699655945e-3 -9.589428004894e-3 
3.132814633361e-2 -1.456081052317e-2 -1.977327112400e-2 1.669669700714e-2 -1.448718172253e-3 -7.716018844276e-3 -1.387355179198e-2 -1.056429787963e-2 -1.986785313316e-2 3.025135136392e-2 9.603499407013e-3 -6.608710578376e-3 -2.021144880612e-2 2.985619215425e-2 -3.898165008629e-3 1.708102213426e-2 7.392354318097e-4 2.587987606808e-3 -2.958216831660e-3 -4.101300071770e-3 -1.950383219106e-2 7.778420912282e-3 1.481625905509e-3 5.043417243785e-3 -1.002448032118e-2 -3.137790182208e-2 5.635716633353e-3 -1.821219481215e-3 3.119729852747e-2 2.002299573281e-2 -3.135078959484e-2 1.636412967147e-2 4.904684550889e-3 1.362553636903e-2 -2.064663826593e-2 -2.889494146649e-3 -3.770305065390e-2 -8.075832586041e-3 1.251492716781e-2 1.476321980451e-2 -5.689773468883e-3 2.904588312271e-2 -2.644220488437e-3 -6.551124559497e-3 3.003233784227e-3 3.211263530582e-2 4.161388336719e-2 2.063023289021e-2 1.140779104236e-2 -2.686616870198e-2 3.531815684079e-2 -6.266178406859e-4 1.028258218169e-2 1.751674412588e-2 -1.177490757130e-2 
3.292743739374e-3 1.640302671233e-2 1.967705216679e-2 -4.510512849746e-3 6.724116967907e-3 -1.872893260411e-4 -2.898510564961e-3 1.433506161676e-2 2.180966513512e-2 1.018380462262e-3 2.573851341409e-2 -1.647416863365e-3 1.707456324645e-3 -1.180863072125e-2 -3.659842692713e-2 2.486958775063e-2 -4.384472229475e-3 7.862880239300e-3 -2.198194090813e-2 9.731030011583e-4 4.033950760761e-2 -2.596717852767e-3 1.472877106471e-2 2.350688653253e-3 -3.448903148123e-3 1.041726618468e-2 1.548064777964e-2 -2.947449853589e-3 -5.163549106060e-3 -3.533417410374e-2 1.316323262971e-2 -2.315824452534e-2 7.267856436227e-3 -1.227968411754e-3 -2.279099213042e-2 2.518205659416e-2 4.591991080869e-4 -9.568478757580e-3 2.184845507912e-2 2.746740435237e-2 -6.905894672502e-3 -7.516672342829e-3 1.981438582856e-3 -3.718728820079e-2 -1.547683763414e-2 -2.077126698186e-2 3.153842600974e-2 9.469380360588e-3 1.451832557522e-2 -1.939023336670e-3 -6.533597516420e-3 2.053448685427e-2 -1.930200361091e-2 2.007090514060e-2 2.367537795057e-2 
-6.842381518546e-3 -2.691071682021e-2 3.692014466180e-3 -5.019920312521e-3 -3.617586966780e-3 1.260916181335e-3 5.357342154809e-3 -1.497631974523e-2 -5.931612720075e-3 -5.700839300604e-3 1.510122148384e-2 8.265748301236e-3 -2.085508409252e-2 -9.849732983171e-3 -7.863486573937e-3 -4.939071421477e-3 -4.228344957517e-3 -2.091089648193e-2 -2.774662623105e-3 2.284707353900e-2 1.942459014055e-2 1.403014057084e-2 -2.517887905730e-2 1.459285708821e-2 -9.121085600997e-3 -2.503833013611e-3 -1.480222863289e-2 -5.260575285662e-3 -1.439210595684e-2 -1.883604346201e-2 -1.135154779102e-2 -3.028044276125e-2 1.672458268701e-2 -4.475793896670e-3 7.359262370199e-3 2.474783185702e-2 9.730632221910e-3 -9.524193292878e-3 -2.908648191743e-2 -4.209518562655e-4 -6.213956658615e-3 -9.264325314311e-3 -8.096993495213e-3 -1.031102489729e-2 1.759318796010e-2 -3.238640250095e-3 5.830052628694e-3 -1.164496275769e-2 2.058090013918e-3 -1.768358613844e-2 -2.826910240977e-3 1.103579866865e-3 -2.073435462038e-2 -8.947392388255e-4 
5.686874302517e-3 3.910592596840e-5 -2.379600743432e-2 7.505754594573e-3 -2.041266918213e-3 -3.059527243905e-3 1.149526316482e-2 -2.630790792523e-2 -4.919358638406e-3 -9.870062088894e-4 -2.028978089168e-3 -2.330498706124e-2 -1.468407887564e-2 5.153688313714e-3 -4.438705471731e-3 5.710964375259e-3 -3.000657891247e-2 7.402436984338e-3 -8.020789775581e-3 -1.104560338591e-2 6.307022587066e-3 7.247732739865e-3 -1.319836789703e-2 6.580491912286e-4 -4.325898313987e-3 -6.279551664282e-3 -2.680823714085e-2 -2.166328863635e-2 1.098941132002e-2 -2.031542190927e-3 1.505460875079e-2 2.929743378853e-2 -1.920654912199e-2 6.055924539936e-3 1.264050004873e-4 -3.023611723966e-2 -1.877078426617e-2 -1.753210233067e-3 1.124950352818e-2 -1.049838556612e-2 -1.706153059466e-2 2.192264684772e-2 9.523467664412e-3 9.246285237551e-3 -2.635695570664e-2 7.836714844538e-3 -2.849692896928e-2 2.377238920760e-2 1.355958853180e-2 2.421515121596e-2 1.494952001867e-2 1.135172580772e-2 8.464373072086e-3 3.113279480219e-2 1.735483007625e-2 
-1.073588394720e-2 -2.188105553348e-2 3.310794218868e-2 3.410423973725e-3 6.585019307843e-3 1.565777629768e-2 3.153056815585e-2 -7.333443545763e-3 6.019278185007e-3 -2.744713693930e-5 1.447837426198e-2 2.580418051849e-2 -1.489685542353e-2 -2.676237298045e-2 8.193706344055e-3 1.025436094908e-2 8.707786704598e-3 -1.667981093573e-2 -3.052516760450e-3 -1.398884161369e-2 1.784979844606e-2 2.897531787509e-3 1.327612714633e-2 1.970565790503e-2 -5.127704193536e-3 4.563286068254e-3 1.367424330879e-3 -2.176657466120e-3 -1.587051523755e-2 -1.596139342319e-2 -2.116193100755e-2 -3.707760896145e-3 -2.583342243402e-3 4.425037370246e-3 1.974869575624e-2 -6.034949243677e-3 1.098401146579e-2 -8.209619292578e-3 1.679079514758e-2 -3.938165326548e-3 -8.638052269278e-4 6.213313833520e-3 1.384568945163e-2 1.321252469782e-2 9.976401330781e-4 -1.839467087387e-3 -1.007303050133e-2 9.183522018066e-3 -1.669148691299e-2 -1.020343148889e-2 -5.849857769258e-4 1.824331444075e-2 -5.205073157899e-4 -7.005662043371e-3 7.651664460572e-3 
-8.039402208564e-3 1.313037340821e-2 2.106578606631e-2 -1.097989889645e-2 -2.611914954925e-2 2.188440240770e-3 -2.408023776642e-2 2.115065400884e-2 4.963503329308e-4 1.423152158914e-2 -1.716835733461e-2 -2.118675164353e-3 -4.120093462211e-3 -1.308753427067e-3 -1.425230653031e-2 -1.780703736830e-4 6.965278106300e-3 2.268116571313e-3 -1.695234770082e-2 -2.492494718954e-2 -4.581461733682e-3 7.053466236791e-3 -1.215277304235e-2 1.673073220257e-2 1.330544630427e-2 -1.120359542279e-2 2.139494773677e-2 1.661162728527e-2 5.926854207034e-3 -1.670813393335e-2 4.472575131482e-3 -1.302919815553e-2 2.602354635330e-2 3.606193958853e-3 8.960877598653e-3 -9.627120212187e-3 3.158888636295e-2 2.804887039441e-3 -1.100992497346e-2 -3.250819111063e-4 -1.456445121445e-2 -6.412944618947e-3 1.007585866575e-3 -3.027504803321e-2 -1.720944295039e-2 1.026360514371e-2 6.147880093792e-3 2.590451762790e-2 -2.989945134865e-2 -5.459195659631e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.815800137504e-2 1.353699699847e-1 -5.824912604875e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.459195659631e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.624960074499e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.459195659631e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016291900662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951376340233e-1 5.087728863632e-1 4.658519950679e-1 7.509953462483e-1 4.554005271416e-1 4.998087619947e-1 1.885844757041e-1 4.879264536242e-1 4.894011476532e-2 3.160384913024e-2 6.574839038726e-3 3.117415977273e-2 4.552085778778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022437912168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028838059008e-1 5.036272797821e-1 4.685848212692e-1 7.634097774672e-1 4.576296478932e-1 4.728371897484e-1 1.832539779672e-1 5.077751976007e-1 4.626309838560e-2 2.656075495020e-2 5.713035491008e-3 3.506593841507e-2 4.883338729716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988449055193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902759019209e-1 5.854850042987e-1 3.933002287550e-1 5.792200698364e-1 4.015735463125e-1 5.354691512945e-1 3.054629119207e-1 5.090990661719e-1 4.952371575789e-2 6.431413432682e-2 6.199076156583e-2 5.666114630446e-2 5.607341672790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033247672413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160817823772e-1 4.986275510698e-1 4.706066457780e-1 7.517439587057e-1 4.933548971985e-1 4.929716389611e-1 1.956885738077e-1 4.550728678531e-1 4.794538778515e-2 2.823348717190e-2 1.253990954045e-2 2.581152678340e-2 4.456944538131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012964748286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948660034975e-1 5.089117871345e-1 4.547788359500e-1 7.572735378989e-1 4.578845099128e-1 5.022545272015e-1 1.887826291565e-1 4.875942541430e-1 4.763906120135e-2 3.061046466143e-2 6.480678967246e-3 2.942080933529e-2 4.646764922649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996887612814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001712887020e-1 5.811934023512e-1 4.027532207365e-1 5.934540757209e-1 3.967303007404e-1 4.878645276444e-1 2.931580654354e-1 5.564981291197e-1 5.645499055589e-2 5.592888330388e-2 6.028063813748e-2 6.267919262310e-2 4.972089774292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984541011386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975491851441e-1 5.836550103561e-1 3.975290214126e-1 5.837889069730e-1 3.879870909258e-1 4.992821180529e-1 2.878396397291e-1 5.641702686619e-1 5.344149165828e-2 5.008123988095e-2 6.467222173387e-2 6.438998066724e-2 5.015483619027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016982236752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910290983473e-1 5.101569868204e-1 4.583648626712e-1 7.587968149493e-1 4.599903626732e-1 4.961555246943e-1 1.918667306101e-1 4.867648577987e-1 4.759344753683e-2 3.146621331151e-2 7.120277455903e-3 3.072858674631e-2 4.694847313708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989331988778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793046291002e-1 5.180909960265e-1 4.561637033181e-1 7.506763983786e-1 4.324937177943e-1 4.967295168022e-1 1.815420916188e-1 5.117139823838e-1 4.714220407141e-2 3.071930609663e-2 3.782709011526e-3 3.424377426372e-2 4.672895991213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998808406639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759324518125e-1 5.203354088508e-1 4.434945332841e-1 7.525929087707e-1 4.531420875819e-1 5.034873091134e-1 1.799588821867e-1 5.020127014796e-1 4.660733940182e-2 3.503957258514e-2 3.418784148954e-3 3.427423908395e-2 4.851218833956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009008986059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954453649611e-1 5.096686166005e-1 4.287733629714e-1 7.466665444040e-1 4.729659551444e-1 5.156916049455e-1 1.893519698084e-1 4.846176557879e-1 4.650509845323e-2 3.481789009436e-2 6.678099337682e-3 2.880984928451e-2 4.901697426576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974159372936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919897161924e-1 5.842908645662e-1 4.062141708250e-1 5.715062876520e-1 3.827019858438e-1 5.396463615504e-1 2.980508637287e-1 5.217651761134e-1 4.951535532352e-2 5.706337447411e-2 6.763659728047e-2 5.296146221616e-2 5.081715716960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019470266175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977049195757e-1 5.065044399482e-1 4.611846890918e-1 7.692136745569e-1 4.519836119954e-1 4.998917848173e-1 1.793721737507e-1 4.918787525253e-1 4.832865128374e-2 3.199174969870e-2 4.144013756812e-3 3.037338038287e-2 4.689842479165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019510252759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996765344211e-1 5.056647135278e-1 4.659524286341e-1 7.588135875820e-1 4.604484160029e-1 4.752655880059e-1 1.839077054556e-1 5.077927282487e-1 4.536271736904e-2 2.707106541443e-2 5.196149231793e-3 3.566452106726e-2 4.869409779827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995903344055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922189844418e-1 5.830635557542e-1 3.938217823961e-1 5.930817374075e-1 4.080478980478e-1 5.340446753188e-1 3.039436062543e-1 4.988450760088e-1 5.048970925211e-2 6.328323178240e-2 5.992204035249e-2 5.816782323892e-2 5.697322379969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033735594276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143823492588e-1 4.988790235268e-1 4.668215553203e-1 7.574793670786e-1 4.791525124360e-1 4.965334533589e-1 1.957163508864e-1 4.643746844497e-1 4.786182725227e-2 2.990886626504e-2 1.091790548893e-2 2.554625400108e-2 4.616144495315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012835983867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947848044286e-1 5.100567795741e-1 4.531171602018e-1 7.545330668771e-1 4.675693776454e-1 5.063771300901e-1 1.850499926357e-1 4.801832889114e-1 4.733257739751e-2 3.300970606816e-2 5.823291021268e-3 2.842917256792e-2 4.656963644775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992711239777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956507481775e-1 5.837305563766e-1 3.876597466694e-1 6.009176166246e-1 3.962553976169e-1 4.982417466664e-1 2.916666968257e-1 5.535158460562e-1 5.843836371605e-2 5.914877502807e-2 5.641048578445e-2 6.067079025232e-2 5.040446998316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977883977529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957146725843e-1 5.848513261414e-1 4.084636810651e-1 5.631198936859e-1 3.924579133120e-1 4.991663305002e-1 2.961679066549e-1 5.584655511154e-1 5.104320190503e-2 4.640258316813e-2 6.907780041342e-2 6.440910125474e-2 4.854401572838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012981463032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899966270670e-1 5.114122936017e-1 4.618698258610e-1 7.478486504470e-1 4.666190255572e-1 4.973183055433e-1 1.975819589875e-1 4.785900365469e-1 4.771139929719e-2 3.068324494311e-2 8.368452652428e-3 2.921005830781e-2 4.577158421955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997843255275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788378079677e-1 5.184774570445e-1 4.482785274816e-1 7.606325235210e-1 4.449224297928e-1 5.058750428957e-1 1.743893737629e-1 5.023613460880e-1 4.798144839024e-2 3.245620725059e-2 2.053814573492e-3 3.471554107707e-2 4.686173542907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999877590996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824923341407e-1 5.163877099346e-1 4.446052838434e-1 7.549126353921e-1 4.507285940253e-1 4.997289414288e-1 1.797225274775e-1 5.056145385606e-1 4.558805520903e-2 3.337876093188e-2 3.194343132778e-3 3.475838391376e-2 4.876548300583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994401949260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782203442581e-1 5.196060397393e-1 4.383844721222e-1 7.477780591185e-1 4.481064247787e-1 5.053325788671e-1 1.812935557402e-1 5.080734898649e-1 4.554962060042e-2 3.323712887989e-2 3.051883690448e-3 3.561278542731e-2 5.015556617248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015883116809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950612138245e-1 5.095998880861e-1 4.521894900784e-1 7.543535156437e-1 4.885723472096e-1 5.026774616699e-1 1.885165894746e-1 4.649183836551e-1 4.665308546340e-2 3.217252660301e-2 8.232648331100e-3 2.662163361948e-2 4.631433315047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011223782214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971079814819e-1 5.083768934795e-1 4.513939474473e-1 7.390017920038e-1 4.724709167618e-1 5.018710257757e-1 1.949232927444e-1 4.835176732997e-1 4.663487408747e-2 3.419020961440e-2 7.388828655781e-3 2.718922495002e-2 4.715712191177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024109637893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987026549744e-1 5.054637566991e-1 4.659568759587e-1 7.737160840696e-1 4.546426666992e-1 4.776241619270e-1 1.788359826805e-1 5.069997809871e-1 4.655851430923e-2 2.649461607690e-2 5.075667614484e-3 3.494283591471e-2 4.909603998198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985400309877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934406206411e-1 5.875909272624e-1 3.858242258919e-1 5.603284694671e-1 4.255317946058e-1 5.439844595712e-1 2.998946281616e-1 5.068418749543e-1 4.707438799814e-2 6.403328322573e-2 6.829025611090e-2 4.989274090623e-2 5.267264108034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974112570995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881989908959e-1 5.897286167050e-1 3.998947524989e-1 5.951395565513e-1 3.655894786022e-1 5.423834762646e-1 2.839008251690e-1 5.296463890456e-1 5.241840648348e-2 5.404516768918e-2 5.423073337038e-2 6.592992530646e-2 5.300625241298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983624109219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992308055023e-1 5.799003167646e-1 4.048530422669e-1 5.856021219067e-1 3.988365677703e-1 5.334652074974e-1 2.962159883389e-1 5.076353492300e-1 5.010529309813e-2 5.717580820015e-2 6.428090556044e-2 5.462684876191e-2 5.169585432156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992703361747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946174866921e-1 5.813640156785e-1 3.967967997043e-1 5.884297493559e-1 4.059426440222e-1 5.332807731757e-1 3.018539643735e-1 5.049162170804e-1 5.037727594769e-2 6.467028624911e-2 6.096696501245e-2 5.463223433463e-2 5.485495012015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032840750353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157946146025e-1 4.972167156586e-1 4.637008315777e-1 7.791990182924e-1 4.632578909259e-1 4.773330997085e-1 1.742304391595e-1 5.020911246565e-1 4.705961640676e-2 2.674261935614e-2 5.912342502192e-3 3.200175393367e-2 4.830068357262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000135573116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764833013970e-1 5.173590226619e-1 4.475791628343e-1 7.547407486376e-1 4.462240457423e-1 4.971216726510e-1 1.827941754312e-1 5.089383012586e-1 4.632899707715e-2 3.393731116187e-2 2.572652458255e-3 3.780086155099e-2 4.825532025417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994437373569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793465511757e-1 5.174251424286e-1 4.573162098361e-1 7.469160086501e-1 4.369555844409e-1 4.943597989687e-1 1.852201222002e-1 5.106682881079e-1 4.696605126056e-2 3.212277456649e-2 4.287667969474e-3 3.596466518796e-2 4.688850877656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012251060985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934372517313e-1 5.096166090435e-1 4.407873590429e-1 7.565676082711e-1 4.707392790888e-1 5.153278075852e-1 1.846794355818e-1 4.777092348598e-1 4.959917722891e-2 3.498101672166e-2 5.330827048845e-3 2.770914203220e-2 4.576631274907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009897582727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973800599737e-1 5.081219433481e-1 4.423619973284e-1 7.595538528076e-1 4.621200221599e-1 5.149468921129e-1 1.797031859675e-1 4.833041437425e-1 4.985859497463e-2 3.362702892566e-2 4.711428512572e-3 2.869262202765e-2 4.551581084606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973151356117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905762834220e-1 5.865471759126e-1 4.032341004147e-1 5.749525574589e-1 3.829274240084e-1 5.372500219757e-1 2.958662795587e-1 5.243855753309e-1 5.062849832342e-2 5.654591279108e-2 6.429559551473e-2 5.506078452132e-2 5.088114688435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995484078080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815532238214e-1 5.156403101135e-1 4.625798639588e-1 7.505681608955e-1 4.470938884607e-1 4.913415725792e-1 1.877314244449e-1 4.940341963929e-1 4.801815164130e-2 3.400794628556e-2 5.068712136835e-3 3.259791107955e-2 4.524871627011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997226754640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837783880681e-1 5.148300658712e-1 4.505468512479e-1 7.590022463654e-1 4.552155955449e-1 4.923260181279e-1 1.809457929795e-1 4.979567453312e-1 4.631692562204e-2 3.157504577482e-2 4.545076330676e-3 3.350053941672e-2 4.668746396011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000367743612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802524105189e-1 5.176753149091e-1 4.498204509011e-1 7.602943799779e-1 4.589128918789e-1 4.970493772365e-1 1.760467576242e-1 4.956905729465e-1 4.624922001275e-2 3.408324675676e-2 2.811966465158e-3 3.366246386500e-2 4.781869051956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996450317857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829257154999e-1 5.166586950368e-1 4.559561631739e-1 7.633556312831e-1 4.445448599007e-1 4.957551583189e-1 1.724666030168e-1 5.008968798610e-1 4.759459119740e-2 3.496174338209e-2 1.983961056723e-3 3.279199083733e-2 4.655832529189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000628241701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834688508132e-1 5.144466582326e-1 4.534087479016e-1 7.655462553564e-1 4.476010216473e-1 4.914095435656e-1 1.761252401590e-1 5.039356922908e-1 4.587825776534e-2 3.413276701119e-2 3.414077907255e-3 3.355611774543e-2 4.770501130503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998232900166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880256509087e-1 5.134225486530e-1 4.521099647458e-1 7.654905216703e-1 4.537387036639e-1 5.028089990632e-1 1.678713448926e-1 4.914020986677e-1 4.842123626273e-2 3.501299028743e-2 2.810570871879e-3 3.212583241717e-2 4.499243806168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000922960334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878951361870e-1 5.130875855033e-1 4.493649718155e-1 7.712424966668e-1 4.558621640487e-1 5.035322052109e-1 1.677711874727e-1 4.894326577486e-1 4.836778435791e-2 3.540955615672e-2 2.064657843451e-3 3.169591392376e-2 4.519664339862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991857593211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808974619661e-1 5.166187102391e-1 4.523198942674e-1 7.463956016243e-1 4.468129400445e-1 5.015959783609e-1 1.885891450827e-1 4.936815787390e-1 4.878275535833e-2 3.549385950798e-2 3.699747084125e-3 3.146504899262e-2 4.550487194394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012995940818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929138730306e-1 5.095557179870e-1 4.815903445418e-1 7.413486982623e-1 4.408598850731e-1 4.629008553593e-1 1.997575137336e-1 5.220963427582e-1 4.539080533720e-2 2.470743912185e-2 8.196233418801e-3 3.568857019996e-2 4.798966199406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999687499969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788442400797e-1 5.176890233929e-1 4.458902250647e-1 7.600827925518e-1 4.464052987462e-1 5.024588923181e-1 1.762780171214e-1 5.056296202156e-1 4.723798152679e-2 3.344146461768e-2 2.405101866841e-3 3.581385803547e-2 4.751098443190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993198623403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805749643330e-1 5.184721328602e-1 4.481007767257e-1 7.457398460607e-1 4.484378966384e-1 4.993188541050e-1 1.838871035496e-1 5.044019082234e-1 4.701397729893e-2 3.292607936108e-2 4.297991617097e-3 3.274724203606e-2 4.727985059378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014523459279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986542869204e-1 5.058679335262e-1 4.943842993751e-1 7.355072557207e-1 4.479970585022e-1 4.520699139201e-1 2.039730901673e-1 5.146688411130e-1 4.496472438777e-2 2.449985357310e-2 9.843015690212e-3 3.495409119922e-2 4.713909518432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994913304141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763441745993e-1 5.188367830144e-1 4.486596677839e-1 7.426140904027e-1 4.423376505231e-1 5.055013262457e-1 1.915930084933e-1 5.020093368789e-1 4.852163192176e-2 3.545265277650e-2 4.536371544600e-3 3.267573549594e-2 4.583087446086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991985215092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760051306565e-1 5.214464046184e-1 4.404982744383e-1 7.496737349217e-1 4.421928255301e-1 5.063578285069e-1 1.784684230145e-1 5.122060386830e-1 4.772131832124e-2 3.282925697290e-2 2.602030455305e-3 3.387969836494e-2 4.810425060795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998331821211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.744996640557e-1 5.207353883049e-1 4.491880799605e-1 7.508849469299e-1 4.378425226212e-1 5.014721872848e-1 1.798164325592e-1 5.145499044134e-1 4.734891013827e-2 3.255701831545e-2 2.575036483723e-3 3.871610496061e-2 4.814562518334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024728573439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061148902360e-1 5.003424661542e-1 4.827620396217e-1 7.683949483321e-1 4.522965018668e-1 4.615650945494e-1 1.832972542431e-1 5.078460264978e-1 4.558986956072e-2 2.577941818632e-2 7.771045983398e-3 3.547025330385e-2 4.749876490390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996435338838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788616446953e-1 5.181755722497e-1 4.485841126301e-1 7.579557803861e-1 4.463696278584e-1 5.006492831372e-1 1.792955264527e-1 5.033130257876e-1 4.684047948365e-2 3.401979969736e-2 2.572645785105e-3 3.240226114569e-2 4.739557952929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995569298586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826353667894e-1 5.164864991813e-1 4.470066250794e-1 7.585494378630e-1 4.489018373464e-1 5.029664216883e-1 1.768670222430e-1 4.997770074672e-1 4.771186304461e-2 3.366214894729e-2 3.170620491360e-3 3.136874317348e-2 4.646570527152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003232566350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838040280994e-1 5.151829522510e-1 4.547524695052e-1 7.523133110067e-1 4.467914427010e-1 4.991645539757e-1 1.793045621629e-1 5.035632312028e-1 4.821134335790e-2 3.308692253730e-2 3.620970934192e-3 3.686951628053e-2 4.656726233513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021978234046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031248828885e-1 5.035529990617e-1 4.923883741040e-1 7.524199405388e-1 4.538000149339e-1 4.542083594882e-1 1.931208897342e-1 5.088132022025e-1 4.485020337065e-2 2.419041489108e-2 8.927947834240e-3 3.525533677201e-2 4.732566822628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995382887589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817006496090e-1 5.164452129702e-1 4.518344691579e-1 7.544126017573e-1 4.462592232943e-1 5.017679583061e-1 1.798310062085e-1 4.987513239178e-1 4.813385280356e-2 3.469852882734e-2 3.392428252817e-3 3.199497369489e-2 4.616065878922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995297767234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836252623623e-1 5.166233329028e-1 4.499082797214e-1 7.638800671965e-1 4.524985279008e-1 4.976790200233e-1 1.697541214733e-1 4.999197105537e-1 4.671126156845e-2 3.275600351696e-2 2.123056758871e-3 3.238352985510e-2 4.743559340093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993058730172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796368936076e-1 5.184007624580e-1 4.511036136552e-1 7.529687123379e-1 4.493954197077e-1 4.950223279246e-1 1.805813954311e-1 5.021628669559e-1 4.731901912111e-2 3.223161614660e-2 3.903118046366e-3 3.371625057293e-2 4.661673420732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995775108775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806449367419e-1 5.166385152199e-1 4.663643934920e-1 7.461392420464e-1 4.468762995950e-1 4.857741054012e-1 1.913220290401e-1 4.958418317203e-1 4.776458807833e-2 3.383750437612e-2 6.132127184258e-3 3.326998788160e-2 4.516954799803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011561712387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937457477093e-1 5.089389175647e-1 4.783613353079e-1 7.518643849983e-1 4.502343204399e-1 4.631876566269e-1 1.918136965420e-1 5.128558651095e-1 4.497040961060e-2 2.571541778313e-2 7.846073701466e-3 3.410410931534e-2 4.792377767752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995961449599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812566577582e-1 5.170263764306e-1 4.467738973850e-1 7.501421196656e-1 4.533706449935e-1 5.047098621731e-1 1.814083915041e-1 4.964270098287e-1 4.767682934291e-2 3.435333345044e-2 3.859779705789e-3 3.302986485852e-2 4.592668250285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997581183616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808670394073e-1 5.173329239955e-1 4.475374067359e-1 7.684678721037e-1 4.509939914469e-1 5.033256208383e-1 1.699759222307e-1 4.969796902086e-1 4.841076998696e-2 3.369155279204e-2 1.988385201696e-3 3.176825023357e-2 4.624175843467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001494546955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766780647603e-1 5.195185380975e-1 4.549173527561e-1 7.559319097631e-1 4.501586034474e-1 4.912025926078e-1 1.831424746279e-1 5.026977568571e-1 4.607037781065e-2 3.547639503574e-2 3.819591225366e-3 3.403629067548e-2 4.784459929024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003676622105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848497006344e-1 5.145444500335e-1 4.532750850461e-1 7.578502153089e-1 4.549811192493e-1 4.919776047786e-1 1.785570970496e-1 5.009385392200e-1 4.619062644508e-2 3.292099346787e-2 3.808502108692e-3 3.628302555986e-2 4.749966320305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995123262675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778854064369e-1 5.185711981714e-1 4.450666884833e-1 7.509163773862e-1 4.399044964507e-1 5.071864532672e-1 1.815074166843e-1 5.067030382074e-1 4.823032169185e-2 3.412685949169e-2 2.996067074603e-3 3.539594242533e-2 4.663299690402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016896762547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968267107680e-1 5.077677589359e-1 4.394896786191e-1 7.611074455463e-1 4.708035445600e-1 5.126537436889e-1 1.851445216847e-1 4.808098239634e-1 4.828358174416e-2 3.425918676273e-2 5.446097260611e-3 2.704856785347e-2 4.725610115999e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985116137020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896771640963e-1 5.870151604725e-1 3.872296599933e-1 5.851532540604e-1 3.888018993145e-1 5.497341473232e-1 2.940848400721e-1 5.204152850725e-1 5.189119243637e-2 5.967266848557e-2 6.077751743815e-2 5.692293339079e-2 5.374041486386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018411791941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938167192367e-1 5.088511497100e-1 4.873302388178e-1 7.445477458806e-1 4.504071945773e-1 4.591308522192e-1 1.987930821541e-1 5.110994096522e-1 4.513469581205e-2 2.437340477453e-2 8.777235684176e-3 3.859935686953e-2 4.755070655248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013637889597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900194580112e-1 5.132793608569e-1 4.699847007377e-1 7.660312267112e-1 4.343001388828e-1 4.759087255755e-1 1.721862696270e-1 5.265385493995e-1 4.696388626801e-2 2.601567074647e-2 4.009837764087e-3 3.875628386705e-2 4.964378114938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979484706700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942213754345e-1 5.862706503048e-1 3.784865645502e-1 5.805247553142e-1 3.956788925296e-1 5.502739442519e-1 2.925462740493e-1 5.206650744023e-1 5.027109949189e-2 6.124929284381e-2 6.415295541700e-2 5.175342162852e-2 5.339040648198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015947383785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960478658467e-1 5.075619734296e-1 4.453936608385e-1 7.565029541185e-1 4.794336818741e-1 5.064673752272e-1 1.909625242980e-1 4.732900828314e-1 4.669468295536e-2 3.389776736249e-2 6.981383692885e-3 2.588460744500e-2 4.682882386567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011901409599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929664779534e-1 5.089352366407e-1 4.620229789309e-1 7.598515140541e-1 4.589340138466e-1 4.963049224857e-1 1.876861761946e-1 4.839535483043e-1 4.832069883542e-2 3.083765995266e-2 7.687059456503e-3 2.879515808789e-2 4.560596485624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995073562435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784399600855e-1 5.188923661647e-1 4.407591067960e-1 7.522478552958e-1 4.534891013451e-1 5.029160129729e-1 1.776177804495e-1 5.056117793104e-1 4.594744607134e-2 3.306021587117e-2 2.919707312787e-3 3.408828414183e-2 4.908394661791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995838106278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798695558780e-1 5.175422488438e-1 4.409560809830e-1 7.537826444490e-1 4.605302056270e-1 5.024536228389e-1 1.791902173190e-1 4.982133523738e-1 4.554068606577e-2 3.331385111889e-2 3.897513510633e-3 3.233487399768e-2 4.821325327255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015040151634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002679649723e-1 5.071335839510e-1 4.614716752098e-1 7.516605357771e-1 4.615591925004e-1 5.084807899407e-1 1.843379655716e-1 4.776027089899e-1 4.971413361601e-2 3.521032308548e-2 5.559161320144e-3 2.720706747305e-2 4.483504922621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039391148018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113621973397e-1 5.038437560093e-1 4.807986655294e-1 7.611705479151e-1 5.002829009823e-1 4.873167913770e-1 1.861359194656e-1 4.481828449151e-1 4.827095979301e-2 2.889304379571e-2 1.311384929585e-2 2.446378789163e-2 4.555588370787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974382833409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976866387693e-1 5.870135803278e-1 4.199638151256e-1 5.485327160505e-1 3.969805403434e-1 5.050637292383e-1 2.887910799573e-1 5.548650312539e-1 4.966951078432e-2 4.244448714096e-2 7.161441751237e-2 6.404489284608e-2 4.771239405951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997400325469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975864724189e-1 5.828102733083e-1 3.757296295079e-1 6.088131616195e-1 4.072081692394e-1 5.113664803658e-1 2.882136003208e-1 5.401372592988e-1 6.123986249756e-2 6.649543927390e-2 5.018363730799e-2 5.761184446558e-2 5.000449584423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023781625572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018670233899e-1 5.056315383835e-1 4.598962988078e-1 7.604286016670e-1 4.552444358663e-1 5.066948098722e-1 1.777321057153e-1 4.914824999707e-1 4.951915275366e-2 3.462052488608e-2 3.274181909727e-3 2.999756666791e-2 4.739288568203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991426915060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.005946718308e-1 5.798994406978e-1 4.088898921101e-1 5.949585419055e-1 3.763635852169e-1 5.321756509929e-1 2.972740214072e-1 5.221124246906e-1 5.284033787321e-2 5.461704963101e-2 5.756723373793e-2 6.038188515981e-2 5.375217980666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980016382546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906474479870e-1 5.873469983607e-1 3.819792984795e-1 5.546812098177e-1 4.243524960036e-1 5.431553800818e-1 3.061036122174e-1 5.068363663096e-1 4.658861493530e-2 6.509372923784e-2 6.871864527227e-2 5.066030825351e-2 5.385227558933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019958811735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008084882555e-1 5.050904652000e-1 4.615104349974e-1 7.693851281718e-1 4.530580890926e-1 4.803346513111e-1 1.773764020267e-1 5.097493666248e-1 4.639406577382e-2 2.708229781698e-2 4.821595784644e-3 3.522475556244e-2 4.912307111714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995013954467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795432927978e-1 5.169461812439e-1 4.572803124085e-1 7.535860905319e-1 4.417008555330e-1 4.945453116306e-1 1.805525422667e-1 5.061366950640e-1 4.749146861864e-2 3.063142361233e-2 3.630788152738e-3 3.646752057508e-2 4.650147203197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978250080392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893335610193e-1 5.892428869129e-1 3.913044940809e-1 5.540303017589e-1 4.194084432738e-1 5.453312039814e-1 2.956621383466e-1 5.157264452312e-1 4.684581842234e-2 6.011577987208e-2 6.956678939548e-2 4.939153836041e-2 5.229067973712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999429455782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024137592401e-1 5.786212829117e-1 3.972212238593e-1 6.043565425229e-1 3.958575574643e-1 5.336196446363e-1 2.920977307291e-1 5.126416675060e-1 5.218339896008e-2 5.900391737022e-2 5.568738886870e-2 5.942858398209e-2 5.629675773097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018801068789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025928859876e-1 5.033497151844e-1 4.897254199184e-1 7.567542936301e-1 4.510445723016e-1 4.534394445480e-1 1.887679897634e-1 5.127127948331e-1 4.530603153063e-2 2.504101699266e-2 7.187807204107e-3 3.517594573864e-2 4.770315115614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995332752366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848070527721e-1 5.155916130835e-1 4.525981846907e-1 7.522237559168e-1 4.490660588784e-1 4.947789769446e-1 1.796518783553e-1 5.038282649566e-1 4.669346247929e-2 3.169805186561e-2 3.879911726339e-3 3.357690728395e-2 4.693863341271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973986946225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849310290967e-1 5.925548522250e-1 4.032013516080e-1 5.563100272857e-1 3.929618138226e-1 5.399840173664e-1 2.981942121570e-1 5.274708953451e-1 4.829980987427e-2 5.726198405777e-2 6.853392301045e-2 5.336267614764e-2 5.092035422816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027478298606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021757997211e-1 5.082230259299e-1 4.335883533459e-1 7.726294473419e-1 5.068771856030e-1 5.201296660697e-1 1.732044163798e-1 4.507670279250e-1 4.893497282985e-2 3.217355609904e-2 9.305903956206e-3 2.312016010470e-2 4.634878330024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995244346212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779438354213e-1 5.178741740762e-1 4.558951092133e-1 7.460498988321e-1 4.395080276569e-1 5.065076249348e-1 1.857151129984e-1 4.991511667057e-1 4.987154090131e-2 3.600159276417e-2 3.006865055679e-3 3.237809293420e-2 4.534130471810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989982370702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780863590907e-1 5.187195138102e-1 4.487954721751e-1 7.515417511621e-1 4.434552462757e-1 5.031985657336e-1 1.777678497834e-1 5.050650692541e-1 4.756505714967e-2 3.306689895401e-2 3.124856936586e-3 3.317129265217e-2 4.642443772433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035685151076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191801013886e-1 4.964435074020e-1 4.790529763795e-1 7.465025102823e-1 4.851203442454e-1 4.828683834673e-1 2.041307325271e-1 4.630983699902e-1 4.769499022632e-2 2.570229576939e-2 1.384632320649e-2 2.767448962095e-2 4.437012657069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984649995156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826687801571e-1 5.884270787916e-1 3.892148496491e-1 5.865615402463e-1 3.945492543900e-1 5.369270866412e-1 3.026283231542e-1 5.151068247371e-1 5.067431561662e-2 6.286850049618e-2 5.784625181941e-2 5.938936822475e-2 5.778782123213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021907309611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045548436975e-1 5.034632765934e-1 4.717309932196e-1 7.629339794012e-1 4.587323852886e-1 4.702783220258e-1 1.827594011468e-1 5.054491863587e-1 4.593997412565e-2 2.687087347587e-2 5.557489780168e-3 3.501284296198e-2 4.862374153586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016961077357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990013279488e-1 5.053308001412e-1 4.679817008845e-1 7.527168744515e-1 4.480516897563e-1 4.917477686044e-1 1.944275445960e-1 4.956123394378e-1 4.787497251173e-2 3.046889975715e-2 6.556181901910e-3 3.144254598666e-2 4.574843137896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011485148090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924074231325e-1 5.091673127502e-1 4.615273096576e-1 7.521572432020e-1 4.492941797709e-1 4.925573044312e-1 1.970251096961e-1 4.939832869042e-1 4.786997688621e-2 3.037173704857e-2 7.826766604003e-3 3.127036120283e-2 4.602713680396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993391573625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999208717067e-1 5.788096565011e-1 4.074366045790e-1 5.805223434888e-1 4.003613807128e-1 4.715537030902e-1 3.029241646599e-1 5.641571702062e-1 5.286701420058e-2 4.808615355559e-2 6.848570860344e-2 6.697289354630e-2 5.129390877496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995861892394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.060352504602e-1 5.761923193972e-1 3.962585983663e-1 6.057376461316e-1 4.080196202390e-1 4.720988375618e-1 2.940115716359e-1 5.529286712975e-1 5.629886963921e-2 5.489901707133e-2 5.946856253755e-2 6.271481687593e-2 5.119811118043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008620092114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932470908972e-1 5.090338377821e-1 4.589434358811e-1 7.519127066148e-1 4.464105996524e-1 4.971562026887e-1 1.946851974889e-1 4.932941349188e-1 4.837127093157e-2 3.240338627824e-2 6.322694646468e-3 3.107228554902e-2 4.576724878456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014078601719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879494047510e-1 5.136536294636e-1 4.678799093700e-1 7.545954577758e-1 4.443521410437e-1 4.784691571917e-1 1.846864145439e-1 5.202433549232e-1 4.596805483717e-2 2.603108701455e-2 5.420276698393e-3 3.579705637630e-2 4.903265772946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998363940581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766814409751e-1 5.198848998497e-1 4.328072196669e-1 7.553079422902e-1 4.493285366230e-1 5.107074336448e-1 1.802607072000e-1 5.058369870558e-1 4.714268378122e-2 3.393069537976e-2 2.996800226332e-3 3.500471181307e-2 4.847388207538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995333142938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764013875938e-1 5.200921557715e-1 4.483864049462e-1 7.528883725881e-1 4.437920750489e-1 4.983539653714e-1 1.807905122049e-1 5.076845991777e-1 4.653196916339e-2 3.361525255545e-2 3.571358803944e-3 3.479525346939e-2 4.842983624363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017288329582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968560609241e-1 5.069715397635e-1 4.649907431573e-1 7.625345114300e-1 4.470443001312e-1 4.802629708752e-1 1.823382850980e-1 5.146639277071e-1 4.606131164827e-2 2.673678684826e-2 5.210256377286e-3 3.492318746397e-2 4.869444815822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994608495546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773552581333e-1 5.197628872361e-1 4.467872143862e-1 7.531097822355e-1 4.438874005066e-1 5.068545179849e-1 1.775958177393e-1 5.043549408565e-1 4.826102143294e-2 3.405337552757e-2 2.449540470071e-3 3.332124588711e-2 4.681549315019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993388498042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764670726340e-1 5.195014606238e-1 4.459811633315e-1 7.514478335699e-1 4.387115249965e-1 5.033064883817e-1 1.801501888580e-1 5.128335342587e-1 4.749987435000e-2 3.328055614066e-2 2.781447782928e-3 3.390134501541e-2 4.752600809942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997689947858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791828229574e-1 5.174732166297e-1 4.485488995742e-1 7.615481685344e-1 4.450917641432e-1 5.013047288080e-1 1.750549603670e-1 5.050995160743e-1 4.688330943556e-2 3.308167743383e-2 2.361384741139e-3 3.467523173526e-2 4.738426742421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997277688295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814501895551e-1 5.170471330817e-1 4.453001450367e-1 7.621086460049e-1 4.431908709892e-1 5.059402175981e-1 1.708538882389e-1 5.079422777293e-1 4.680484265145e-2 3.269927798611e-2 1.685776420983e-3 3.432501288165e-2 4.792941012101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020490946709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000683823832e-1 5.052297773196e-1 4.674424475832e-1 7.608496928610e-1 4.607500461801e-1 5.005664631727e-1 1.819630191639e-1 4.797226448675e-1 4.952118191641e-2 3.492675129950e-2 5.761827507614e-3 2.834892890104e-2 4.533978355329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993554360546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775547319587e-1 5.181466050307e-1 4.359626500191e-1 7.519369242040e-1 4.568086095411e-1 5.119286752212e-1 1.817291432965e-1 4.950411762290e-1 4.702751531133e-2 3.591255904767e-2 3.386270345033e-3 3.095236641676e-2 4.716713392535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017759622774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998118119283e-1 5.053656513129e-1 4.537836398262e-1 7.495056811575e-1 4.844333748603e-1 5.064558347716e-1 1.923497838063e-1 4.649736322351e-1 4.748848231451e-2 3.311112509307e-2 7.491784826885e-3 2.728203254297e-2 4.570678809841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997025807643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014909256515e-1 5.799295811261e-1 3.875497183978e-1 6.096587095194e-1 3.958530666304e-1 5.098063987427e-1 2.922199185814e-1 5.389011108336e-1 6.081188628247e-2 6.540438520990e-2 5.186257505972e-2 5.325448064144e-2 5.028305096715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014893631029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945325252044e-1 5.100183590209e-1 4.624489777774e-1 7.500268721181e-1 4.644105184943e-1 5.016908031718e-1 1.876371139411e-1 4.819975179458e-1 4.791162462640e-2 3.381349897974e-2 6.668581030895e-3 2.727329031587e-2 4.646394840252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983942381443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934742330556e-1 5.839845051368e-1 4.078989722674e-1 5.767286451890e-1 3.982567756196e-1 5.041359975594e-1 2.919290622599e-1 5.479533788354e-1 5.435704629700e-2 5.349705708272e-2 6.266471908801e-2 6.204705583331e-2 4.701493321872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995633359376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056240829100e-1 5.780358438279e-1 4.138722579708e-1 5.916539666719e-1 3.957893585342e-1 5.028284608185e-1 2.912983715155e-1 5.382464903170e-1 5.578224251398e-2 5.705428223885e-2 6.054947921895e-2 5.719536950595e-2 4.770315333224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017938711645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019474922094e-1 5.035899371912e-1 4.615056390152e-1 7.502867406893e-1 4.867395110893e-1 4.980278631380e-1 1.938306860781e-1 4.618416938367e-1 4.697815655418e-2 3.171570803761e-2 8.627439007027e-3 2.757228486469e-2 4.527555993405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993839294858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831389866000e-1 5.164175321955e-1 4.505221324847e-1 7.569582608895e-1 4.442801156308e-1 5.008640555381e-1 1.746641944797e-1 5.063976148928e-1 4.716496177152e-2 3.123174965638e-2 2.790185483102e-3 3.232215399428e-2 4.708735124120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993391634861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794141846448e-1 5.178200809556e-1 4.379377855357e-1 7.524897874724e-1 4.514027214450e-1 5.065303193170e-1 1.809587425509e-1 5.032680229719e-1 4.605537154954e-2 3.290227975882e-2 3.274414162822e-3 3.284595199182e-2 4.849197250453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994856219974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815746197675e-1 5.177015409993e-1 4.422985152347e-1 7.529416557297e-1 4.549001446204e-1 5.027624342460e-1 1.774847827487e-1 5.015104058146e-1 4.576011670312e-2 3.316577904325e-2 3.271291127252e-3 3.272051478179e-2 4.876441915809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994596218164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798702870560e-1 5.177702634982e-1 4.495468240147e-1 7.556594177174e-1 4.447195288475e-1 5.053651087441e-1 1.764903220024e-1 5.009990955783e-1 4.812256800786e-2 3.365183336219e-2 2.689339681469e-3 3.321170933387e-2 4.649992032025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994346059477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837653371234e-1 5.159441519619e-1 4.503378620583e-1 7.606084327261e-1 4.455987552268e-1 4.974393038905e-1 1.726597278197e-1 5.067662123921e-1 4.655562360873e-2 3.199502431829e-2 2.379897348235e-3 3.264004678995e-2 4.765568421281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995568113235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820999466428e-1 5.167634507931e-1 4.452872647543e-1 7.603512970982e-1 4.493916349511e-1 5.062228486442e-1 1.721571321636e-1 5.024105049632e-1 4.749874642867e-2 3.228251502491e-2 1.869777248627e-3 3.209070271893e-2 4.714229180364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994833919524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809490195393e-1 5.168036261417e-1 4.493894748367e-1 7.579954593355e-1 4.470566464072e-1 5.021047986944e-1 1.762264886612e-1 5.010650241390e-1 4.769665522019e-2 3.290960620505e-2 2.423096994306e-3 3.359211458424e-2 4.662190876493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018519897631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991470702208e-1 5.072560247312e-1 4.777821575308e-1 7.577889780913e-1 4.508485332238e-1 4.673969891893e-1 1.829509854887e-1 5.134867412141e-1 4.543842956894e-2 2.542671970897e-2 5.475747315742e-3 3.652233757878e-2 4.899918376809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997101944008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784416481086e-1 5.184393316863e-1 4.453191142687e-1 7.543357513315e-1 4.480433382373e-1 5.062693348645e-1 1.788322803626e-1 5.028269621779e-1 4.816399520367e-2 3.349091438799e-2 2.710776577385e-3 3.372025834801e-2 4.650823845357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995637427435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816572636767e-1 5.166696567243e-1 4.500016116126e-1 7.592884325330e-1 4.434171318613e-1 5.022887986557e-1 1.750249194421e-1 5.034982441965e-1 4.800535168129e-2 3.374503814894e-2 2.390737953071e-3 3.306199212116e-2 4.658824882820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019568047185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991226947404e-1 5.069371382913e-1 4.504912219417e-1 7.606970462093e-1 4.815379345998e-1 5.022096149534e-1 1.825764750471e-1 4.745852404218e-1 4.742531379586e-2 3.359517765048e-2 5.673213137120e-3 2.777682035709e-2 4.694015603948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993456528848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977694255624e-1 5.838516857031e-1 3.914477713556e-1 5.879073092522e-1 4.073292426995e-1 5.384545654153e-1 2.908547981644e-1 5.123667707252e-1 4.937541107354e-2 6.257419611898e-2 6.006090842386e-2 5.659506278676e-2 5.486938156726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996681061359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759787609685e-1 5.193070683125e-1 4.496029823916e-1 7.568947571665e-1 4.430695703938e-1 4.993234368423e-1 1.807006291703e-1 5.056959147903e-1 4.754150308178e-2 3.379313092889e-2 2.560176306322e-3 3.514955224956e-2 4.706357875686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008249685671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883208536248e-1 5.140508283117e-1 4.689286787485e-1 7.571785045160e-1 4.421056315511e-1 4.724396017302e-1 1.815739440487e-1 5.220002814727e-1 4.594563429364e-2 2.561171020437e-2 5.454742946956e-3 3.538258619794e-2 4.925668802459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974215348962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935082863836e-1 5.880602882420e-1 3.939152845158e-1 5.808417340230e-1 3.853330192967e-1 5.472497551647e-1 2.807009020222e-1 5.267521675306e-1 5.042012182806e-2 5.664272605593e-2 6.183550239585e-2 5.731119919039e-2 5.164436231281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036445846833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158369740652e-1 4.977861185758e-1 4.744648795856e-1 7.718420595638e-1 4.715158778309e-1 4.703816742176e-1 1.797880254486e-1 4.948595310972e-1 4.627272850431e-2 2.684900454408e-2 8.881483939349e-3 2.948479274414e-2 4.848269671614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020788341322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959491616695e-1 5.086208640449e-1 4.480822768508e-1 7.696457077536e-1 4.678500118817e-1 5.003033358575e-1 1.745267796147e-1 4.903438281659e-1 4.728304435073e-2 3.614169787242e-2 4.804309174991e-3 2.933773155391e-2 4.789959253143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006135409705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829507609650e-1 5.139628957651e-1 4.441818448637e-1 7.740502286291e-1 4.535212157407e-1 4.998297803205e-1 1.719067223225e-1 4.998160257860e-1 4.662828316394e-2 3.433977693061e-2 1.628232432533e-3 3.562749366025e-2 4.769214912512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999946342428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795068237628e-1 5.165946039381e-1 4.475749594789e-1 7.533951337334e-1 4.547185868680e-1 4.983869446637e-1 1.823630874556e-1 4.994814463589e-1 4.666133347265e-2 3.513475271516e-2 2.886778031610e-3 3.576290663784e-2 4.747898531172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992693791078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779112823778e-1 5.195033317211e-1 4.462085650785e-1 7.516114897791e-1 4.441787018869e-1 5.083066068182e-1 1.790167378189e-1 5.002938664392e-1 4.914770411667e-2 3.377173865044e-2 2.475711592249e-3 3.415810925684e-2 4.610994554203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984910037316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896835503593e-1 5.868229183905e-1 3.843820320231e-1 5.897273336165e-1 3.936584871609e-1 5.470652876614e-1 2.900248659658e-1 5.208364342169e-1 5.022544342356e-2 6.207654318239e-2 5.972466633401e-2 5.568982294306e-2 5.499265203832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980801752854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950540274953e-1 5.855688120601e-1 3.950886656125e-1 5.812777596632e-1 3.916972672858e-1 5.435097621561e-1 2.886994228343e-1 5.203252948782e-1 5.050425280573e-2 5.789000876047e-2 6.350631690379e-2 5.609314195127e-2 5.158702044732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014153297617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936145744372e-1 5.106832359656e-1 4.763320164802e-1 7.593046452235e-1 4.469895409503e-1 4.658455263674e-1 1.829048472976e-1 5.176499506123e-1 4.587622117400e-2 2.514507236810e-2 5.908880624520e-3 3.521539098030e-2 4.868339513646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996491885178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806418974768e-1 5.171555144915e-1 4.479249234242e-1 7.557370021340e-1 4.479505732338e-1 5.030226567708e-1 1.777682311310e-1 5.025261671277e-1 4.780488524649e-2 3.312279759316e-2 2.505435293881e-3 3.370135159903e-2 4.663044965573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997340828488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790549654652e-1 5.186383374126e-1 4.413701810008e-1 7.567434510075e-1 4.446115754975e-1 5.079810689581e-1 1.762364999987e-1 5.087992612468e-1 4.717648844496e-2 3.294957118779e-2 2.048453444076e-3 3.336875358918e-2 4.836222123485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011512511633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918782557257e-1 5.107152772737e-1 4.433919676130e-1 7.532867989536e-1 4.743161329025e-1 5.106079362400e-1 1.849858148680e-1 4.812260280592e-1 4.768175526547e-2 3.319427375154e-2 5.698659958757e-3 2.769863413054e-2 4.683097689128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995038447018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802826444223e-1 5.177730471518e-1 4.503252622854e-1 7.549887887663e-1 4.412521829957e-1 5.059976064228e-1 1.764780551259e-1 5.037036694879e-1 4.834213224520e-2 3.341670355054e-2 2.664865480776e-3 3.333083325221e-2 4.648265583143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994248166460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836516481604e-1 5.167733626422e-1 4.422381907283e-1 7.502194709539e-1 4.568934929887e-1 5.012006968944e-1 1.800107559351e-1 5.000546104201e-1 4.543203835777e-2 3.289959106109e-2 3.851498273648e-3 3.245117980196e-2 4.857163024264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976607582974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941957098737e-1 5.862946753860e-1 4.315148559148e-1 5.483532511885e-1 3.878077468096e-1 4.961259146488e-1 2.968405298494e-1 5.583616678092e-1 5.001376667056e-2 4.346784539547e-2 7.251806429550e-2 6.454863890902e-2 4.656491622299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017897572290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927430910316e-1 5.121039335722e-1 4.660924957283e-1 7.555004462842e-1 4.695526461953e-1 4.963929804247e-1 1.841786264554e-1 4.797461294638e-1 4.747327606580e-2 3.225799271495e-2 7.241485623557e-3 2.777784306454e-2 4.683662566564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998488287644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776130886275e-1 5.193645012788e-1 4.462099651788e-1 7.588922435147e-1 4.444299944527e-1 5.050267407517e-1 1.757292477868e-1 5.070147529991e-1 4.769123123815e-2 3.420441180264e-2 2.110235186980e-3 3.263741040273e-2 4.756446442338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002007496808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819659664349e-1 5.152204108254e-1 4.534387944998e-1 7.613343643829e-1 4.431304463336e-1 4.997252955262e-1 1.799561754536e-1 5.028335674893e-1 4.770043175531e-2 3.415126723945e-2 3.213024083452e-3 3.311252851929e-2 4.622522426484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995391780470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791825338642e-1 5.175561539684e-1 4.428359576614e-1 7.535858571864e-1 4.538473552951e-1 5.055280481650e-1 1.804012044587e-1 4.970421698455e-1 4.732960276437e-2 3.519160699792e-2 3.312783132408e-3 3.269164166012e-2 4.688686547044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019984135674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963292534426e-1 5.069664474183e-1 4.637117786762e-1 7.703118603932e-1 4.507911654088e-1 5.025360204150e-1 1.776032004033e-1 4.884195188996e-1 4.958527276243e-2 3.340958954434e-2 5.491619589750e-3 2.899954424643e-2 4.582886447380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002139579452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830750983792e-1 5.159946436584e-1 4.532264078205e-1 7.632577662353e-1 4.409525994163e-1 5.063707091730e-1 1.715630348361e-1 5.017594089165e-1 4.949943973398e-2 3.669488577235e-2 1.683324465754e-3 3.262123118906e-2 4.544102985583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997397294896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764540365215e-1 5.192819415651e-1 4.488348303100e-1 7.562101699637e-1 4.480671505229e-1 4.991720125818e-1 1.776551531363e-1 5.063963556122e-1 4.666665937199e-2 3.502282359946e-2 2.872006488603e-3 3.300555430072e-2 4.775860092126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016036018562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922868881332e-1 5.107172704574e-1 4.467931057696e-1 7.579262173299e-1 4.790245266028e-1 5.077458946661e-1 1.828316232283e-1 4.771368504312e-1 4.774316378839e-2 3.387742620126e-2 5.853594677352e-3 2.703839830316e-2 4.706105897393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999265142198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815230026794e-1 5.170355708497e-1 4.454278198391e-1 7.635597296261e-1 4.500509133778e-1 5.016452354514e-1 1.734016073126e-1 5.030826332902e-1 4.671855542885e-2 3.346326472970e-2 1.878632467854e-3 3.341552051040e-2 4.806265663510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997927328875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829620953707e-1 5.154065057672e-1 4.432700062062e-1 7.635202675193e-1 4.518780688478e-1 5.029756344057e-1 1.730752637330e-1 5.025008410594e-1 4.668204501375e-2 3.300861929314e-2 2.271324390237e-3 3.298319725959e-2 4.739346000853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997890444655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808576214812e-1 5.168818348000e-1 4.471305132238e-1 7.547174046342e-1 4.429981440284e-1 5.033763939899e-1 1.799565247074e-1 5.082055796038e-1 4.746717212841e-2 3.170215432720e-2 2.966821530509e-3 3.449431312314e-2 4.713596707715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987487272265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929780647133e-1 5.858367078370e-1 3.968416759608e-1 5.942233160677e-1 3.825384013325e-1 5.408397086449e-1 2.878208787618e-1 5.238338903875e-1 5.143169632531e-2 5.880897510009e-2 5.781322880329e-2 6.038806718323e-2 5.413266114741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974605040139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941510844013e-1 5.865304441762e-1 3.788521144553e-1 5.791039599746e-1 4.016507550926e-1 5.516992232437e-1 2.839271863311e-1 5.220328699776e-1 4.837731757884e-2 6.099470675974e-2 6.393277740178e-2 5.068250166562e-2 5.267009908074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014789940277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920279311328e-1 5.102561475569e-1 4.617114440234e-1 7.685785095725e-1 4.489375951815e-1 4.803004988936e-1 1.757917432539e-1 5.163609539597e-1 4.644676058575e-2 2.646525992837e-2 4.140760310998e-3 3.433102115219e-2 4.944131472576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996190958296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764724664435e-1 5.190625142249e-1 4.519291064300e-1 7.520124895497e-1 4.426736246385e-1 4.987798181707e-1 1.806841842554e-1 5.079586020640e-1 4.737728927870e-2 3.481466912809e-2 2.883009963894e-3 3.459370253969e-2 4.694948160955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021999154890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996207287872e-1 5.064288874991e-1 4.618834750940e-1 7.656170578181e-1 4.571454349431e-1 4.800266355011e-1 1.766848734043e-1 5.110046050008e-1 4.624713415776e-2 2.668609767394e-2 3.827122045297e-3 3.693045500778e-2 4.989664795775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016027478946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964357352626e-1 5.085461758309e-1 4.424965678876e-1 7.660729660426e-1 4.681377813446e-1 5.110635233785e-1 1.758566556417e-1 4.851340160531e-1 4.883690256851e-2 3.350295312615e-2 3.530898888333e-3 2.937646208993e-2 4.703684083137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997940988557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792681893950e-1 5.175077867511e-1 4.500752609628e-1 7.619081508321e-1 4.402119890116e-1 5.048320708065e-1 1.759826421117e-1 5.042290571651e-1 4.849895445154e-2 3.431664317473e-2 2.173535707357e-3 3.283060235971e-2 4.610610582761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997735215249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787223465831e-1 5.179769902935e-1 4.405682426538e-1 7.626673614616e-1 4.477249099445e-1 5.054345605115e-1 1.724503225059e-1 5.082234460916e-1 4.683339461770e-2 3.464511684557e-2 1.686466451967e-3 3.268150697064e-2 4.812055031799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985382052099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.868100506379e-1 5.865261518518e-1 4.003094543790e-1 5.879851712505e-1 3.842859921436e-1 5.361801252742e-1 2.973651938750e-1 5.208498495769e-1 5.164889424884e-2 5.988607970857e-2 5.949922537753e-2 5.988726895437e-2 5.414859482084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013942094996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964311006205e-1 5.078833268978e-1 4.508553459704e-1 7.543774379719e-1 4.667797169215e-1 5.031297846552e-1 1.842568271777e-1 4.875075121015e-1 4.752304787637e-2 3.304330978216e-2 5.195261340249e-3 2.942422768492e-2 4.753519599621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992673614558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771236735991e-1 5.196065707072e-1 4.423839261319e-1 7.539712474536e-1 4.444456698132e-1 5.082170571812e-1 1.781895169793e-1 5.054576085985e-1 4.803315967242e-2 3.328548969305e-2 2.531239070138e-3 3.265593449147e-2 4.677252116675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993128839019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765762053276e-1 5.187789479939e-1 4.507265111769e-1 7.532662022481e-1 4.360257050615e-1 5.016112926270e-1 1.807499289493e-1 5.120783993278e-1 4.787158663130e-2 3.240849715751e-2 2.769182967017e-3 3.345896882464e-2 4.680741072633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017521399315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974172927345e-1 5.075092548263e-1 4.466327421506e-1 7.538846953062e-1 4.808829271005e-1 5.067082384633e-1 1.879688287485e-1 4.752263125604e-1 4.720827815601e-2 3.368471150733e-2 6.910867449821e-3 2.658831915926e-2 4.689893115259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977764827700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891539419247e-1 5.867128992202e-1 3.831696180203e-1 5.702435031154e-1 4.085809603239e-1 5.481324869344e-1 2.970443294691e-1 5.150149642056e-1 4.855520077702e-2 6.140063612697e-2 6.617529363092e-2 5.178705601336e-2 5.179393793860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014973163914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929599205987e-1 5.103781484345e-1 4.639028973382e-1 7.601227393301e-1 4.458104916457e-1 4.814621619525e-1 1.791252516484e-1 5.190863728391e-1 4.653003558863e-2 2.634153128937e-2 4.776074200828e-3 3.559526497524e-2 4.888227407294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997262509904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793071572232e-1 5.184017068916e-1 4.428127114146e-1 7.562912382116e-1 4.419137051881e-1 5.070631190034e-1 1.792412261097e-1 5.057682389663e-1 4.819024053742e-2 3.325851897355e-2 2.835718662787e-3 3.501132390108e-2 4.716760482052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994311022844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788589410784e-1 5.184481782141e-1 4.450395069498e-1 7.597479863474e-1 4.484848099360e-1 5.062326498831e-1 1.729540845229e-1 5.032384703517e-1 4.740786577923e-2 3.228999865266e-2 1.993252779026e-3 3.246655106605e-2 4.714872728326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999767391496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819867367362e-1 5.165119908905e-1 4.513014459198e-1 7.559120934086e-1 4.477922316049e-1 4.982391995605e-1 1.801817800611e-1 5.043380497378e-1 4.660506373187e-2 3.231348152193e-2 3.328817953595e-3 3.353847285545e-2 4.771802751370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999330359575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827013168994e-1 5.155899127244e-1 4.547577715958e-1 7.544734512417e-1 4.436996287334e-1 4.946931590936e-1 1.808966113737e-1 5.071143254831e-1 4.717566913165e-2 3.211079820344e-2 3.953137597583e-3 3.514074514662e-2 4.702383235042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017565141824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991024698640e-1 5.059648953219e-1 4.881303068576e-1 7.448244130228e-1 4.500204735689e-1 4.559995041693e-1 1.956783717348e-1 5.165181454341e-1 4.483492602623e-2 2.443156913423e-2 8.160316958864e-3 3.611934281308e-2 4.778040691778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992350477354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803360708231e-1 5.178629674543e-1 4.409446003046e-1 7.511585756426e-1 4.488962807903e-1 5.030916055401e-1 1.787455684624e-1 5.064839497018e-1 4.592671622381e-2 3.263190565601e-2 2.785444959486e-3 3.440304789330e-2 4.908374390219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995423054924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813383138855e-1 5.172826678293e-1 4.501510809027e-1 7.608295921068e-1 4.438340245653e-1 5.022854632217e-1 1.721748828724e-1 5.058773978147e-1 4.761110217991e-2 3.185345301063e-2 2.235242228494e-3 3.301308838009e-2 4.693674592625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997859316659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835287897517e-1 5.150278763929e-1 4.549677590887e-1 7.559391023516e-1 4.484700868267e-1 4.963482833997e-1 1.799747730391e-1 5.004005079283e-1 4.739057929095e-2 3.138511089546e-2 3.975647876038e-3 3.429244290835e-2 4.615835690917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997114792948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831346929189e-1 5.158558453721e-1 4.487223141638e-1 7.555715628971e-1 4.472339239172e-1 4.995659134146e-1 1.793827076156e-1 5.056099557635e-1 4.681874234734e-2 3.093187989599e-2 3.875276915505e-3 3.323797027594e-2 4.717400745000e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998574967172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215691049447e0 4.001024611695e-1 1.177384274581e0 1.140391345089e0 1.871769188776e0 1.399478980375e-1 7.535557794165e-2 -6.980061684154e-2 5.292002051296e-3 1.666105942753e-2 1.256248708516e-2 9.571768110111e-3 3.646472296720e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994752000209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218609524341e0 3.982274272540e-1 1.696935641161e0 1.130066696451e0 1.355759034396e0 -1.553235727574e-2 7.412601229647e-2 8.917826346086e-2 4.039087293190e-3 1.117275936523e-2 1.259229163626e-2 1.472225573660e-2 4.855364093701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980945032530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197292368394e0 4.107240651116e-1 1.696301363224e0 1.127382108857e0 1.339197921218e0 -1.147045359648e-2 7.653608433024e-2 9.713581822650e-2 3.905330413347e-3 1.142656427159e-2 1.287051514428e-2 1.505263603480e-2 4.590710901354e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992024764646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206126595508e0 4.053741443317e-1 1.162715033309e0 1.141672645488e0 1.873980867034e0 1.455043941186e-1 7.701968949754e-2 -6.833017852770e-2 5.066944909490e-3 1.727824653442e-2 1.245433077950e-2 9.779404439286e-3 3.382647223675e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995859488401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227195610434e0 3.940175306315e-1 1.695991700900e0 1.136083342220e0 1.347808244214e0 -1.509784864834e-2 7.523150804648e-2 8.763003130905e-2 3.978325377526e-3 1.108788557729e-2 1.249802482194e-2 1.468855271617e-2 4.746580801352e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988943780280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208492067826e0 4.037798427777e-1 1.692270633079e0 1.129144367179e0 1.348660086542e0 -1.172305127953e-2 7.584656322178e-2 9.459098715855e-2 4.180465769955e-3 1.123470963166e-2 1.283623205688e-2 1.480293603425e-2 4.827940282968e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997121366096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230478449079e0 3.926489585594e-1 1.171356923302e0 1.144355215974e0 1.867134611675e0 1.388425722008e-1 7.321739240190e-2 -6.772462506898e-2 5.080951132135e-3 1.612733544724e-2 1.272045532949e-2 9.021017548737e-3 3.862108514276e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990431519354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213292170584e0 4.033531852678e-1 1.660838639879e0 1.125437546647e0 1.387486339335e0 -4.697161324892e-3 7.688845355566e-2 7.984803558712e-2 3.786503779823e-3 1.145840578208e-2 1.254008138701e-2 1.541174164216e-2 4.787577231343e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949781781726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157158712165e0 4.326036066446e-1 1.118965928739e0 1.113753568420e0 1.840193260165e0 1.916818487048e-1 8.810096245252e-2 -4.449885970516e-2 5.376135156238e-3 1.743292533407e-2 1.521610431421e-2 9.560166155414e-3 4.237423179129e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983634956575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203069273056e0 4.083614839629e-1 1.666744021070e0 1.130205459950e0 1.361697952147e0 -3.970747636275e-3 7.909366583165e-2 8.986152062994e-2 4.090766512071e-3 1.138977216518e-2 1.253102664764e-2 1.550829005583e-2 5.052472182537e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982436841800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207174354320e0 4.062895009799e-1 1.678265932105e0 1.120467995713e0 1.369735274473e0 -7.994576574494e-3 7.638461243662e-2 8.480087325638e-2 3.835064668741e-3 1.137847752412e-2 1.250695560712e-2 1.505931302236e-2 4.533064269524e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980669508435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199264393707e0 4.095930490120e-1 1.705503696243e0 1.115635153951e0 1.332369046582e0 -1.156901633704e-2 7.872523435194e-2 1.025369465935e-1 4.177403239809e-3 1.124999313208e-2 1.317721781082e-2 1.505981628865e-2 4.946573859715e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970995610815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188723309075e0 4.166000171841e-1 1.675110303967e0 1.117995208172e0 1.346977964319e0 -3.827910379590e-3 7.928655330147e-2 1.016193130041e-1 4.051151634564e-3 1.158914519056e-2 1.305929142860e-2 1.515490447662e-2 4.656359442087e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965868347447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176317581561e0 4.226551947744e-1 1.677400325508e0 1.113634889890e0 1.337570739451e0 -5.186780341635e-4 8.074760175666e-2 1.088877516047e-1 4.047074496359e-3 1.153105556288e-2 1.367609527352e-2 1.516774573573e-2 4.750969866368e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003671350069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236471234209e0 3.891847440511e-1 1.692979811182e0 1.149426529470e0 1.358259831252e0 -1.752786365667e-2 7.021825250492e-2 7.847333468108e-2 3.891821110468e-3 1.097501552421e-2 1.213540286563e-2 1.439248790966e-2 4.790748965630e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977366077154e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197867529996e0 4.101884260983e-1 1.151732672019e0 1.127337163302e0 1.852309009217e0 1.618522369595e-1 8.087480767816e-2 -5.410644055624e-2 5.331921377289e-3 1.691338482516e-2 1.367702981068e-2 9.233420253704e-3 4.154916173162e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986089829272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211695565459e0 4.026537939931e-1 1.172345667979e0 1.130698614323e0 1.854395080764e0 1.519281423222e-1 7.555331313290e-2 -6.131026373075e-2 5.285938811131e-3 1.642438694323e-2 1.322576554650e-2 9.202439119234e-3 3.991384610371e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962530882027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170638350985e0 4.252839503766e-1 1.667802626797e0 1.127284962094e0 1.324768997662e0 3.753802821388e-3 8.126138213860e-2 1.120502901980e-1 4.276584342594e-3 1.162482351641e-2 1.372912275632e-2 1.517903458375e-2 4.876953755974e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.206047362523e-2" y3="-9.179507202556e-3" z3="1.968089347523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189639987177e0" y3="6.976377393001e-1" z3="-1.184518569804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154822296094e0" y3="2.144071192530e0" z3="-3.725305630764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.272623330114e-2" y3="2.893652588651e0" z3="2.793053182879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517323072777e0" y3="-6.527237524684e-4" z3="5.106676650959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270695670411e0" y3="6.816834644641e-1" z3="-2.464549466409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277032226068e0" y3="2.197707179393e0" z3="-1.863526362575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517282025115e0" y3="2.872672209407e0" z3="1.209081421639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952885628118e0" y3="2.104378071740e-2" z3="1.814935167944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711789795319e0" y3="7.236911426947e-1" z3="-3.851014370400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688305875725e0" y3="2.146935971179e0" z3="-4.470447592193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910587075183e0" y3="2.895369268235e0" z3="-2.385323910181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379198944767e0" y3="-1.284436968273e-2" z3="-4.248072227825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183871109341e0" y3="6.923373187074e-1" z3="-1.311547137300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216641461697e0" y3="2.144497252434e0" z3="-3.595924973327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403794555231e0" y3="2.875489048861e0" z3="4.665172827814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881537586586e0" y3="-1.579655325834e-2" z3="1.309138620304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651483108986e0" y3="6.868211673984e-1" z3="-2.090490282926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662715673887e0" y3="2.189311004389e0" z3="-6.801731841537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866338080420e0" y3="2.855543699565e0" z3="3.883469101437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252974612e1" y3="-8.257600148141e-3" z3="2.341873671780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621337162e1" y3="7.031787142094e-1" z3="2.413502804058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106653254705e1" y3="2.141232607237e0" z3="3.668260584460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227625420465e1" y3="2.864907117506e0" z3="3.841303891968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471820207356e1" y3="1.713439202803e-2" z3="-4.904124298426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351613111594e1" y3="6.950143848213e-1" z3="1.048437854099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346935521045e1" y3="2.149961416285e0" z3="-6.964126904543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473977199963e1" y3="2.904883377200e0" z3="-1.582532389253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724079885453e1" y3="-2.600892065156e-2" z3="-3.745818862741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593318552357e1" y3="7.407583092572e-1" z3="-4.205207320275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599109468125e1" y3="2.170592396968e0" z3="-1.696327796810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719046958353e1" y3="2.839293599583e0" z3="-1.023642250387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969357890440e1" y3="2.782913370852e-2" z3="-2.252441618271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846615509732e1" y3="7.417587227949e-1" z3="-1.794015033881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842338974709e1" y3="2.119196219010e0" z3="-1.839549546679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965757260318e1" y3="2.882325427119e0" z3="-3.117788910120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.400309771366e-2" y3="4.243390278972e0" z3="3.194492520248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236772483637e0" y3="4.954605387216e0" z3="3.541576882898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229473735049e0" y3="6.380659018850e0" z3="5.299373475672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719344864370e-4" y3="7.091540861552e0" z3="5.752163691394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496474634115e0" y3="4.274173379585e0" z3="3.520828419260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255169793592e0" y3="4.975575332099e0" z3="4.584359209380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245342136329e0" y3="6.374025294072e0" z3="5.479878888957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478658387190e0" y3="7.110642093706e0" z3="4.217664520261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937438723565e0" y3="4.287134503554e0" z3="1.802292240378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721553080573e0" y3="4.977986025025e0" z3="3.695957711237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732296658169e0" y3="6.401029855890e0" z3="3.454748574871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928584497943e0" y3="7.070926663465e0" z3="9.707647460634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389332647310e0" y3="4.239230769226e0" z3="2.677399075981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152785601560e0" y3="4.961654014519e0" z3="2.488423878508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165216099466e0" y3="6.382874164740e0" z3="1.908181778202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389977242021e0" y3="7.051581558521e0" z3="1.026399465658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844976140330e0" y3="4.256838948452e0" z3="5.546881881744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613641052694e0" y3="4.956601945827e0" z3="4.522787316033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609203732238e0" y3="6.363013158221e0" z3="3.320466248382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849475628041e0" y3="7.053648778377e0" z3="2.924819418896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229618235128e1" y3="4.259027914356e0" z3="5.251006193189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107313948006e1" y3="4.971938416595e0" z3="6.272421133121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725016029e1" y3="6.393122762805e0" z3="5.049674718292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230562004088e1" y3="7.119488440760e0" z3="4.225343105545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475273861816e1" y3="4.308848828369e0" z3="2.283104382862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354385346006e1" y3="4.986567087306e0" z3="4.516567616467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354336540466e1" y3="6.399061121754e0" z3="4.996705292536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477245847030e1" y3="7.100484921851e0" z3="3.869443048282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721844421820e1" y3="4.271435998857e0" z3="4.173293172409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598355822734e1" y3="4.991353799027e0" z3="1.788378476004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597685656624e1" y3="6.390591467198e0" z3="2.552886130809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718857110010e1" y3="7.132102079369e0" z3="-3.555508993128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707782860e1" y3="4.272512647813e0" z3="1.276234736873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540123134e1" y3="4.937625294698e0" z3="1.413976777894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848596980388e1" y3="6.385268716387e0" z3="-7.891695905802e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968898641343e1" y3="7.106017060507e0" z3="3.796164108451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.516700781464e-2" y3="8.490267570390e0" z3="4.167162034525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224118406867e0" y3="9.221827161506e0" z3="3.852804384168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224912703794e0" y3="1.065605974263e1" z3="2.610297292930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.002528869927e-2" y3="1.137802282898e1" z3="5.053165150124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455970016911e0" y3="8.476427247799e0" z3="2.260683387608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201444176872e0" y3="9.165135821690e0" z3="2.547610794630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217699128319e0" y3="1.063681157305e1" z3="-2.141509202972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488875022158e0" y3="1.135954350241e1" z3="-3.419475657216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896973074567e0" y3="8.455325061091e0" z3="-3.624148037342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629435875750e0" y3="9.202892093544e0" z3="-2.464716055152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685789761333e0" y3="1.065538147192e1" z3="-5.046620649592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914085134981e0" y3="1.133929121800e1" z3="7.961093978607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415035173434e0" y3="8.469828920212e0" z3="-2.442519910773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155855876463e0" y3="9.229409469100e0" z3="-4.211743579839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151893451653e0" y3="1.064832943139e1" z3="-4.280351842737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361103944802e0" y3="1.131675485961e1" z3="1.352330924882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837706104772e0" y3="8.450312703595e0" z3="-1.442152697647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620046055805e0" y3="9.221202706072e0" z3="3.143375025060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611489534185e0" y3="1.059355925668e1" z3="9.780552741135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857340465292e0" y3="1.131120131872e1" z3="1.284689537195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232418118696e1" y3="8.454591786215e0" z3="6.497506304839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111235109399e1" y3="9.188742401680e0" z3="-2.890696532591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357899157e1" y3="1.064129821968e1" z3="-4.890069617264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228650507199e1" y3="1.134552596920e1" z3="2.271688771731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479665690569e1" y3="8.500895701980e0" z3="1.407234009427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356169127916e1" y3="9.126416762621e0" z3="-2.285233177371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354337623848e1" y3="1.068752995326e1" z3="-2.987789456177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477982607584e1" y3="1.138155123137e1" z3="-2.087493817304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721628312342e1" y3="8.561182361369e0" z3="2.207544638437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598830888262e1" y3="9.241832285411e0" z3="1.206994260056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599416384002e1" y3="1.066901639269e1" z3="2.871190809914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723011683907e1" y3="1.134423493578e1" z3="1.264421157289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966422520099e1" y3="8.513365014328e0" z3="3.957933399784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842896561526e1" y3="9.233080339254e0" z3="3.193527345373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843191863160e1" y3="1.065910998347e1" z3="3.013877441719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967614923954e1" y3="1.136655795199e1" z3="2.965842972230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.769593238594e-3" y3="1.275954441858e1" z3="-3.045852454448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202686017340e0" y3="1.350308677541e1" z3="1.410729806407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225677142255e0" y3="1.491175695295e1" z3="7.386245172823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.102888650126e-2" y3="1.564936428981e1" z3="-3.046977788406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492515728148e0" y3="1.275555561281e1" z3="3.301634782662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255977441559e0" y3="1.345434665082e1" z3="-3.023143729946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275645085139e0" y3="1.493426047507e1" z3="-3.475969409356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486889744239e0" y3="1.563253526726e1" z3="9.540554918834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910876926783e0" y3="1.275109047160e1" z3="2.554597912896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688801996366e0" y3="1.346729137653e1" z3="1.906587033637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681096862822e0" y3="1.490521253785e1" z3="2.420217978622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912238543459e0" y3="1.560341161892e1" z3="3.493069611867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370258054590e0" y3="1.273721962935e1" z3="3.046431604478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145898356606e0" y3="1.345420712703e1" z3="3.471075358008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150684725711e0" y3="1.487406070775e1" z3="3.569240002943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379096868274e0" y3="1.554969716462e1" z3="2.472296665557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847373262485e0" y3="1.272148157578e1" z3="2.208006052427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599128956991e0" y3="1.343977106450e1" z3="2.806521498178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582240587057e0" y3="1.484433331639e1" z3="2.113183003093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807766969297e0" y3="1.557484228481e1" z3="-1.438903534157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229587139192e1" y3="1.273765636480e1" z3="2.384545687911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106638710045e1" y3="1.341246737595e1" z3="2.227673080488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109292244834e1" y3="1.483257380266e1" z3="-8.753867735594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233444519538e1" y3="1.556679587197e1" z3="6.581887334879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473366703278e1" y3="1.277978072041e1" z3="1.536864003822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352968648865e1" y3="1.346660142611e1" z3="2.513059359162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352512997502e1" y3="1.490307334035e1" z3="2.329737833036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477262579190e1" y3="1.563636314662e1" z3="3.049726984346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726117649039e1" y3="1.278670360396e1" z3="-6.874029530530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597108770906e1" y3="1.353331648656e1" z3="-2.491393648220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599835129654e1" y3="1.494842559312e1" z3="3.230764059363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722037922961e1" y3="1.563096420173e1" z3="3.958743960547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968703132730e1" y3="1.279148691084e1" z3="2.722245337005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848211550693e1" y3="1.351301774415e1" z3="2.510264639699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846469540438e1" y3="1.491016646581e1" z3="3.377325099265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969357109448e1" y3="1.562078006614e1" z3="2.899664217709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.811038325833e-4" y3="1.711055172529e1" z3="-7.301821826898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231460994804e0" y3="1.778007723316e1" z3="3.238490636666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217374973900e0" y3="1.919188305348e1" z3="3.273891474913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.179500610995e-2" y3="1.988378938830e1" z3="2.384805010205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473314637083e0" y3="1.703372223801e1" z3="2.646084266852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267801949917e0" y3="1.777895804932e1" z3="1.973277707682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265063284920e0" y3="1.916308854939e1" z3="2.772467012412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505815884027e0" y3="1.987479704207e1" z3="2.679319162217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902387969585e0" y3="1.700754273397e1" z3="3.335081493228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705109548737e0" y3="1.773671035097e1" z3="3.832085473709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718668734047e0" y3="1.916503867034e1" z3="3.182810153355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945393026867e0" y3="1.988260378166e1" z3="1.996038607988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397902689621e0" y3="1.698029215419e1" z3="-7.670293120789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119926083194e0" y3="1.773143828258e1" z3="-1.009069580456e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161878022482e0" y3="1.917865710749e1" z3="1.679990873395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382524412014e0" y3="1.985460562510e1" z3="1.026037614184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847066655835e0" y3="1.703124255521e1" z3="4.938230724743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639794376840e0" y3="1.773376847381e1" z3="9.511578090812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628668328848e0" y3="1.913205094030e1" z3="1.144236236338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859238118473e0" y3="1.983506857896e1" z3="1.532605371436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229837038210e1" y3="1.698865821415e1" z3="-2.456959145208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105705600188e1" y3="1.772018988733e1" z3="5.095856607214e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108060247694e1" y3="1.912280073657e1" z3="1.191807516243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237256492e1" y3="1.985020009273e1" z3="1.400045497890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479190182594e1" y3="1.703330885848e1" z3="2.263779716305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358295085821e1" y3="1.774452615041e1" z3="-1.690065932709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354336015875e1" y3="1.918212435993e1" z3="5.612376675874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475496204197e1" y3="1.987844388349e1" z3="3.261349225613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722518887003e1" y3="1.704958759543e1" z3="4.380177493083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599922613660e1" y3="1.775075371754e1" z3="3.148049024709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600422012359e1" y3="1.916408555998e1" z3="1.082343828814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721524497942e1" y3="1.984316864731e1" z3="4.293834979670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968687734947e1" y3="1.705928393549e1" z3="3.757142382214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845242050632e1" y3="1.776612901808e1" z3="4.287681341486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844483950574e1" y3="1.917433605829e1" z3="2.703815436874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967228247564e1" y3="1.989601462405e1" z3="2.151812419768e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350118829531e-1" y3="1.654778054315e1" z3="-1.433437402605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676390667534e0" y3="1.730709349172e1" z3="-1.297670858488e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301423998132e1" y3="1.735326231366e1" z3="-1.459458999896e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373248421464e0" y3="1.416932658000e1" z3="-1.578573289772e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042756062842e1" y3="1.512809071815e1" z3="-1.379263028853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662718457541e1" y3="1.324428118171e1" z3="-1.299447038643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148820831807e0" y3="9.744155916142e0" z3="-1.351826557164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906494264252e0" y3="8.835335562233e0" z3="-1.589334633047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354422481670e1" y3="9.861732628063e0" z3="-1.473512534994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091744446583e0" y3="8.705705559581e0" z3="-1.543966169042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043603080177e1" y3="8.688271954327e0" z3="-1.473504978616e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788929738957e1" y3="6.791827597298e0" z3="-1.266561176879e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776342097653e0" y3="2.633246451989e0" z3="-1.586748968804e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538037347275e0" y3="2.634497938950e0" z3="-1.533172517954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394126745999e1" y3="2.618750624357e0" z3="-1.372765306023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282211528221e0" y3="1.470651422746e0" z3="-1.457406979923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.776433619505e0" y3="1.523112555751e0" z3="-1.382535606274e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656510444313e1" y3="2.570653891200e-1" z3="-1.627173641759e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.0092,.0197;-1.1896,.6976,-.1185;-1.1548,2.1441,-.3725;.0327,2.8937,.0279;2.5173,-.0007,.0511;1.2707,.6817,-.2465;1.277,2.1977,-.1864;2.5173,2.8727,.1209;4.9529,.021,.0181;3.7118,.7237,-.0385;3.6883,2.1469,-.0447;4.9106,2.8954,-.2385;7.3792,-.0128,-.0425;6.1839,.6923,-.1312;6.2166,2.1445,-.3596;7.4038,2.8755,.0467;9.8815,-.0158,.1309;8.6515,.6868,-.209;8.6627,2.1893,-.068;9.8663,2.8555,.3883;12.3025,-.0083,.2342;11.0662,.7032,.2414;11.0665,2.1412,.3668;12.2763,2.8649,.3841;14.7182,.0171,-.049;13.5161,.695,.1048;13.4694,2.15,-.0696;14.7398,2.9049,-.1583;17.2408,-.026,-.3746;15.9332,.7408,-.4205;15.9911,2.1706,-.1696;17.1905,2.8393,-.1024;19.6936,.0278,-.0225;18.4662,.7418,-.1794;18.4234,2.1192,-.184;19.6576,2.8823,-.3118;.014,4.2434,.3194;-1.2368,4.9546,.3542;-1.2295,6.3807,.5299;.0004,7.0915,.5752;2.4965,4.2742,.3521;1.2552,4.9756,.4584;1.2453,6.374,.548;2.4787,7.1106,.4218;4.9374,4.2871,.1802;3.7216,4.978,.3696;3.7323,6.401,.3455;4.9286,7.0709,.0971;7.3893,4.2392,.2677;6.1528,4.9617,.2488;6.1652,6.3829,.1908;7.39,7.0516,.1026;9.845,4.2568,.5547;8.6136,4.9566,.4523;8.6092,6.363,.332;9.8495,7.0536,.2925;12.2962,4.259,.5251;11.0731,4.9719,.6272;11.0573,6.3931,.505;12.3056,7.1195,.4225;14.7527,4.3088,.2283;13.5439,4.9866,.4517;13.5434,6.3991,.4997;14.7725,7.1005,.3869;17.2184,4.2714,.0417;15.9836,4.9914,.1788;15.9769,6.3906,.2553;17.1886,7.1321,-.0356;19.6771,4.2725,.1276;18.4354,4.9376,.1414;18.486,6.3853,-.0008;19.689,7.106,.3796;-.0252,8.4903,.4167;-1.2241,9.2218,.3853;-1.2249,10.6561,.261;-.02,11.378,.0505;2.456,8.4764,.2261;1.2014,9.1651,.0255;1.2177,10.6368,-.2142;2.4889,11.3595,-.0342;4.897,8.4553,-.3624;3.6294,9.2029,-.2465;3.6858,10.6554,-.0505;4.9141,11.3393,.0796;7.415,8.4698,-.2443;6.1559,9.2294,-.4212;6.1519,10.6483,-.0428;7.3611,11.3168,.1352;9.8377,8.4503,-.1442;8.62,9.2212,.0314;8.6115,10.5936,.0978;9.8573,11.3112,.1285;12.3242,8.4546,.065;11.1124,9.1887,-.2891;11.0836,10.6413,-.0489;12.2865,11.3455,.0227;14.7967,8.5009,.1407;13.5617,9.1264,-.2285;13.5434,10.6875,-.2988;14.7798,11.3816,-.0209;17.2163,8.5612,.2208;15.9883,9.2418,.1207;15.9942,10.669,.0287;17.2301,11.3442,.1264;19.6642,8.5134,.3958;18.429,9.2331,.3194;18.4319,10.6591,.3014;19.6761,11.3666,.2966;-.0068,12.7595,-.0305;-1.2027,13.5031,.1411;-1.2257,14.9118,.0739;-.021,15.6494,-.3047;2.4925,12.7556,.033;1.256,13.4543,-.3023;1.2756,14.9343,-.3476;2.4869,15.6325,.0954;4.9109,12.7511,.2555;3.6888,13.4673,.1907;3.6811,14.9052,.242;4.9122,15.6034,.3493;7.3703,12.7372,.3046;6.1459,13.4542,.3471;6.1507,14.8741,.3569;7.3791,15.5497,.2472;9.8474,12.7215,.2208;8.5991,13.4398,.2807;8.5822,14.8443,.2113;9.8078,15.5748,-.1439;12.2959,12.7377,.2385;11.0664,13.4125,.2228;11.0929,14.8326,-.0875;12.3344,15.5668,.0658;14.7337,12.7798,.1537;13.5297,13.4666,.2513;13.5251,14.9031,.233;14.7726,15.6364,.305;17.2612,12.7867,-.0687;15.9711,13.5333,-.0249;15.9984,14.9484,.3231;17.2204,15.631,.3959;19.687,12.7915,.2722;18.4821,13.513,.251;18.4647,14.9102,.3377;19.6936,15.6208,.29;.0005,17.1106,-.073;-1.2315,17.7801,.3238;-1.2174,19.1919,.3274;.0218,19.8838,.2385;2.4733,17.0337,.2646;1.2678,17.779,.1973;1.2651,19.1631,.2772;2.5058,19.8748,.2679;4.9024,17.0075,.3335;3.7051,17.7367,.3832;3.7187,19.165,.3183;4.9454,19.8826,.1996;7.3979,16.9803,-.0767;6.1199,17.7314,-.001;6.1619,19.1787,.168;7.3825,19.8546,.1026;9.8471,17.0312,.0494;8.6398,17.7338,.0951;8.6287,19.1321,.1144;9.8592,19.8351,.1533;12.2984,16.9887,-.2457;11.0571,17.7202,.0051;11.0806,19.1228,.1192;12.3124,19.8502,.14;14.7919,17.0333,.2264;13.583,17.7445,-.169;13.5434,19.1821,.0561;14.755,19.8784,.0326;17.2252,17.0496,.438;15.9992,17.7508,.3148;16.0042,19.1641,.1082;17.2152,19.8432,.0429;19.6869,17.0593,.3757;18.4524,17.7661,.4288;18.4448,19.1743,.2704;19.6723,19.896,.2152;-.135,16.5478,-1.4334;6.6764,17.3071,-1.2977;13.0142,17.3533,-1.4595;1.3732,14.1693,-1.5786;10.4276,15.1281,-1.3793;16.6272,13.2443,-1.2994;1.1488,9.7442,-1.3518;6.9065,8.8353,-1.5893;13.5442,9.8617,-1.4735;4.0917,8.7057,-1.544;10.436,8.6883,-1.4735;17.8893,6.7918,-1.2666;-1.7763,2.6332,-1.5867;5.538,2.6345,-1.5332;13.9413,2.6188,-1.3728;1.2822,1.4707,-1.4574;8.7764,1.5231,-1.3825;16.5651,.2571,-1.6272;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="177">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.206047362523e-2" y3="-9.179507202556e-3" z3="1.968089347523e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189639987177e0" y3="6.976377393001e-1" z3="-1.184518569804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154822296094e0" y3="2.144071192530e0" z3="-3.725305630764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.272623330114e-2" y3="2.893652588651e0" z3="2.793053182879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517323072777e0" y3="-6.527237524684e-4" z3="5.106676650959e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270695670411e0" y3="6.816834644641e-1" z3="-2.464549466409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277032226068e0" y3="2.197707179393e0" z3="-1.863526362575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517282025115e0" y3="2.872672209407e0" z3="1.209081421639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952885628118e0" y3="2.104378071740e-2" z3="1.814935167944e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711789795319e0" y3="7.236911426947e-1" z3="-3.851014370400e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688305875725e0" y3="2.146935971179e0" z3="-4.470447592193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910587075183e0" y3="2.895369268235e0" z3="-2.385323910181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379198944767e0" y3="-1.284436968273e-2" z3="-4.248072227825e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183871109341e0" y3="6.923373187074e-1" z3="-1.311547137300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.216641461697e0" y3="2.144497252434e0" z3="-3.595924973327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403794555231e0" y3="2.875489048861e0" z3="4.665172827814e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881537586586e0" y3="-1.579655325834e-2" z3="1.309138620304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651483108986e0" y3="6.868211673984e-1" z3="-2.090490282926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662715673887e0" y3="2.189311004389e0" z3="-6.801731841537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866338080420e0" y3="2.855543699565e0" z3="3.883469101437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230252974612e1" y3="-8.257600148141e-3" z3="2.341873671780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106621337162e1" y3="7.031787142094e-1" z3="2.413502804058e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106653254705e1" y3="2.141232607237e0" z3="3.668260584460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227625420465e1" y3="2.864907117506e0" z3="3.841303891968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471820207356e1" y3="1.713439202803e-2" z3="-4.904124298426e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351613111594e1" y3="6.950143848213e-1" z3="1.048437854099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346935521045e1" y3="2.149961416285e0" z3="-6.964126904543e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473977199963e1" y3="2.904883377200e0" z3="-1.582532389253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724079885453e1" y3="-2.600892065156e-2" z3="-3.745818862741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593318552357e1" y3="7.407583092572e-1" z3="-4.205207320275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599109468125e1" y3="2.170592396968e0" z3="-1.696327796810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719046958353e1" y3="2.839293599583e0" z3="-1.023642250387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969357890440e1" y3="2.782913370852e-2" z3="-2.252441618271e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846615509732e1" y3="7.417587227949e-1" z3="-1.794015033881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842338974709e1" y3="2.119196219010e0" z3="-1.839549546679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965757260318e1" y3="2.882325427119e0" z3="-3.117788910120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.400309771366e-2" y3="4.243390278972e0" z3="3.194492520248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236772483637e0" y3="4.954605387216e0" z3="3.541576882898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229473735049e0" y3="6.380659018850e0" z3="5.299373475672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719344864370e-4" y3="7.091540861552e0" z3="5.752163691394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496474634115e0" y3="4.274173379585e0" z3="3.520828419260e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255169793592e0" y3="4.975575332099e0" z3="4.584359209380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245342136329e0" y3="6.374025294072e0" z3="5.479878888957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478658387190e0" y3="7.110642093706e0" z3="4.217664520261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937438723565e0" y3="4.287134503554e0" z3="1.802292240378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721553080573e0" y3="4.977986025025e0" z3="3.695957711237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.732296658169e0" y3="6.401029855890e0" z3="3.454748574871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928584497943e0" y3="7.070926663465e0" z3="9.707647460634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389332647310e0" y3="4.239230769226e0" z3="2.677399075981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152785601560e0" y3="4.961654014519e0" z3="2.488423878508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165216099466e0" y3="6.382874164740e0" z3="1.908181778202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389977242021e0" y3="7.051581558521e0" z3="1.026399465658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.844976140330e0" y3="4.256838948452e0" z3="5.546881881744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613641052694e0" y3="4.956601945827e0" z3="4.522787316033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609203732238e0" y3="6.363013158221e0" z3="3.320466248382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849475628041e0" y3="7.053648778377e0" z3="2.924819418896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229618235128e1" y3="4.259027914356e0" z3="5.251006193189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107313948006e1" y3="4.971938416595e0" z3="6.272421133121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725016029e1" y3="6.393122762805e0" z3="5.049674718292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230562004088e1" y3="7.119488440760e0" z3="4.225343105545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475273861816e1" y3="4.308848828369e0" z3="2.283104382862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354385346006e1" y3="4.986567087306e0" z3="4.516567616467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354336540466e1" y3="6.399061121754e0" z3="4.996705292536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477245847030e1" y3="7.100484921851e0" z3="3.869443048282e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721844421820e1" y3="4.271435998857e0" z3="4.173293172409e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598355822734e1" y3="4.991353799027e0" z3="1.788378476004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597685656624e1" y3="6.390591467198e0" z3="2.552886130809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718857110010e1" y3="7.132102079369e0" z3="-3.555508993128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707782860e1" y3="4.272512647813e0" z3="1.276234736873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540123134e1" y3="4.937625294698e0" z3="1.413976777894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848596980388e1" y3="6.385268716387e0" z3="-7.891695905802e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968898641343e1" y3="7.106017060507e0" z3="3.796164108451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.516700781464e-2" y3="8.490267570390e0" z3="4.167162034525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224118406867e0" y3="9.221827161506e0" z3="3.852804384168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224912703794e0" y3="1.065605974263e1" z3="2.610297292930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.002528869927e-2" y3="1.137802282898e1" z3="5.053165150124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455970016911e0" y3="8.476427247799e0" z3="2.260683387608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201444176872e0" y3="9.165135821690e0" z3="2.547610794630e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217699128319e0" y3="1.063681157305e1" z3="-2.141509202972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488875022158e0" y3="1.135954350241e1" z3="-3.419475657216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.896973074567e0" y3="8.455325061091e0" z3="-3.624148037342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629435875750e0" y3="9.202892093544e0" z3="-2.464716055152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685789761333e0" y3="1.065538147192e1" z3="-5.046620649592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914085134981e0" y3="1.133929121800e1" z3="7.961093978607e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415035173434e0" y3="8.469828920212e0" z3="-2.442519910773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.155855876463e0" y3="9.229409469100e0" z3="-4.211743579839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151893451653e0" y3="1.064832943139e1" z3="-4.280351842737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361103944802e0" y3="1.131675485961e1" z3="1.352330924882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837706104772e0" y3="8.450312703595e0" z3="-1.442152697647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620046055805e0" y3="9.221202706072e0" z3="3.143375025060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611489534185e0" y3="1.059355925668e1" z3="9.780552741135e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857340465292e0" y3="1.131120131872e1" z3="1.284689537195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232418118696e1" y3="8.454591786215e0" z3="6.497506304839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111235109399e1" y3="9.188742401680e0" z3="-2.890696532591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357899157e1" y3="1.064129821968e1" z3="-4.890069617264e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228650507199e1" y3="1.134552596920e1" z3="2.271688771731e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479665690569e1" y3="8.500895701980e0" z3="1.407234009427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356169127916e1" y3="9.126416762621e0" z3="-2.285233177371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354337623848e1" y3="1.068752995326e1" z3="-2.987789456177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477982607584e1" y3="1.138155123137e1" z3="-2.087493817304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721628312342e1" y3="8.561182361369e0" z3="2.207544638437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598830888262e1" y3="9.241832285411e0" z3="1.206994260056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599416384002e1" y3="1.066901639269e1" z3="2.871190809914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723011683907e1" y3="1.134423493578e1" z3="1.264421157289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966422520099e1" y3="8.513365014328e0" z3="3.957933399784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842896561526e1" y3="9.233080339254e0" z3="3.193527345373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843191863160e1" y3="1.065910998347e1" z3="3.013877441719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967614923954e1" y3="1.136655795199e1" z3="2.965842972230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.769593238594e-3" y3="1.275954441858e1" z3="-3.045852454448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202686017340e0" y3="1.350308677541e1" z3="1.410729806407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225677142255e0" y3="1.491175695295e1" z3="7.386245172823e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.102888650126e-2" y3="1.564936428981e1" z3="-3.046977788406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492515728148e0" y3="1.275555561281e1" z3="3.301634782662e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255977441559e0" y3="1.345434665082e1" z3="-3.023143729946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275645085139e0" y3="1.493426047507e1" z3="-3.475969409356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486889744239e0" y3="1.563253526726e1" z3="9.540554918834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910876926783e0" y3="1.275109047160e1" z3="2.554597912896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688801996366e0" y3="1.346729137653e1" z3="1.906587033637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681096862822e0" y3="1.490521253785e1" z3="2.420217978622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912238543459e0" y3="1.560341161892e1" z3="3.493069611867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370258054590e0" y3="1.273721962935e1" z3="3.046431604478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.145898356606e0" y3="1.345420712703e1" z3="3.471075358008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150684725711e0" y3="1.487406070775e1" z3="3.569240002943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379096868274e0" y3="1.554969716462e1" z3="2.472296665557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847373262485e0" y3="1.272148157578e1" z3="2.208006052427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599128956991e0" y3="1.343977106450e1" z3="2.806521498178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582240587057e0" y3="1.484433331639e1" z3="2.113183003093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807766969297e0" y3="1.557484228481e1" z3="-1.438903534157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229587139192e1" y3="1.273765636480e1" z3="2.384545687911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106638710045e1" y3="1.341246737595e1" z3="2.227673080488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109292244834e1" y3="1.483257380266e1" z3="-8.753867735594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233444519538e1" y3="1.556679587197e1" z3="6.581887334879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473366703278e1" y3="1.277978072041e1" z3="1.536864003822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352968648865e1" y3="1.346660142611e1" z3="2.513059359162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352512997502e1" y3="1.490307334035e1" z3="2.329737833036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477262579190e1" y3="1.563636314662e1" z3="3.049726984346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726117649039e1" y3="1.278670360396e1" z3="-6.874029530530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597108770906e1" y3="1.353331648656e1" z3="-2.491393648220e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599835129654e1" y3="1.494842559312e1" z3="3.230764059363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722037922961e1" y3="1.563096420173e1" z3="3.958743960547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968703132730e1" y3="1.279148691084e1" z3="2.722245337005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848211550693e1" y3="1.351301774415e1" z3="2.510264639699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846469540438e1" y3="1.491016646581e1" z3="3.377325099265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969357109448e1" y3="1.562078006614e1" z3="2.899664217709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.811038325833e-4" y3="1.711055172529e1" z3="-7.301821826898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231460994804e0" y3="1.778007723316e1" z3="3.238490636666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217374973900e0" y3="1.919188305348e1" z3="3.273891474913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.179500610995e-2" y3="1.988378938830e1" z3="2.384805010205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473314637083e0" y3="1.703372223801e1" z3="2.646084266852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267801949917e0" y3="1.777895804932e1" z3="1.973277707682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265063284920e0" y3="1.916308854939e1" z3="2.772467012412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505815884027e0" y3="1.987479704207e1" z3="2.679319162217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902387969585e0" y3="1.700754273397e1" z3="3.335081493228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705109548737e0" y3="1.773671035097e1" z3="3.832085473709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718668734047e0" y3="1.916503867034e1" z3="3.182810153355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945393026867e0" y3="1.988260378166e1" z3="1.996038607988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397902689621e0" y3="1.698029215419e1" z3="-7.670293120789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119926083194e0" y3="1.773143828258e1" z3="-1.009069580456e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161878022482e0" y3="1.917865710749e1" z3="1.679990873395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382524412014e0" y3="1.985460562510e1" z3="1.026037614184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847066655835e0" y3="1.703124255521e1" z3="4.938230724743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639794376840e0" y3="1.773376847381e1" z3="9.511578090812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628668328848e0" y3="1.913205094030e1" z3="1.144236236338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859238118473e0" y3="1.983506857896e1" z3="1.532605371436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229837038210e1" y3="1.698865821415e1" z3="-2.456959145208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105705600188e1" y3="1.772018988733e1" z3="5.095856607214e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108060247694e1" y3="1.912280073657e1" z3="1.191807516243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237256492e1" y3="1.985020009273e1" z3="1.400045497890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479190182594e1" y3="1.703330885848e1" z3="2.263779716305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358295085821e1" y3="1.774452615041e1" z3="-1.690065932709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354336015875e1" y3="1.918212435993e1" z3="5.612376675874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475496204197e1" y3="1.987844388349e1" z3="3.261349225613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722518887003e1" y3="1.704958759543e1" z3="4.380177493083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599922613660e1" y3="1.775075371754e1" z3="3.148049024709e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600422012359e1" y3="1.916408555998e1" z3="1.082343828814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721524497942e1" y3="1.984316864731e1" z3="4.293834979670e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968687734947e1" y3="1.705928393549e1" z3="3.757142382214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845242050632e1" y3="1.776612901808e1" z3="4.287681341486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844483950574e1" y3="1.917433605829e1" z3="2.703815436874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967228247564e1" y3="1.989601462405e1" z3="2.151812419768e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350118829531e-1" y3="1.654778054315e1" z3="-1.433437402605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.676390667534e0" y3="1.730709349172e1" z3="-1.297670858488e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301423998132e1" y3="1.735326231366e1" z3="-1.459458999896e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.373248421464e0" y3="1.416932658000e1" z3="-1.578573289772e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042756062842e1" y3="1.512809071815e1" z3="-1.379263028853e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.662718457541e1" y3="1.324428118171e1" z3="-1.299447038643e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148820831807e0" y3="9.744155916142e0" z3="-1.351826557164e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906494264252e0" y3="8.835335562233e0" z3="-1.589334633047e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354422481670e1" y3="9.861732628063e0" z3="-1.473512534994e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091744446583e0" y3="8.705705559581e0" z3="-1.543966169042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043603080177e1" y3="8.688271954327e0" z3="-1.473504978616e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788929738957e1" y3="6.791827597298e0" z3="-1.266561176879e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776342097653e0" y3="2.633246451989e0" z3="-1.586748968804e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538037347275e0" y3="2.634497938950e0" z3="-1.533172517954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394126745999e1" y3="2.618750624357e0" z3="-1.372765306023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282211528221e0" y3="1.470651422746e0" z3="-1.457406979923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.776433619505e0" y3="1.523112555751e0" z3="-1.382535606274e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656510444313e1" y3="2.570653891200e-1" z3="-1.627173641759e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0121,-.0092,.0197;-1.1896,.6976,-.1185;-1.1548,2.1441,-.3725;.0327,2.8937,.0279;2.5173,-.0007,.0511;1.2707,.6817,-.2465;1.277,2.1977,-.1864;2.5173,2.8727,.1209;4.9529,.021,.0181;3.7118,.7237,-.0385;3.6883,2.1469,-.0447;4.9106,2.8954,-.2385;7.3792,-.0128,-.0425;6.1839,.6923,-.1312;6.2166,2.1445,-.3596;7.4038,2.8755,.0467;9.8815,-.0158,.1309;8.6515,.6868,-.209;8.6627,2.1893,-.068;9.8663,2.8555,.3883;12.3025,-.0083,.2342;11.0662,.7032,.2414;11.0665,2.1412,.3668;12.2763,2.8649,.3841;14.7182,.0171,-.049;13.5161,.695,.1048;13.4694,2.15,-.0696;14.7398,2.9049,-.1583;17.2408,-.026,-.3746;15.9332,.7408,-.4205;15.9911,2.1706,-.1696;17.1905,2.8393,-.1024;19.6936,.0278,-.0225;18.4662,.7418,-.1794;18.4234,2.1192,-.184;19.6576,2.8823,-.3118;.014,4.2434,.3194;-1.2368,4.9546,.3542;-1.2295,6.3807,.5299;.0004,7.0915,.5752;2.4965,4.2742,.3521;1.2552,4.9756,.4584;1.2453,6.374,.548;2.4787,7.1106,.4218;4.9374,4.2871,.1802;3.7216,4.978,.3696;3.7323,6.401,.3455;4.9286,7.0709,.0971;7.3893,4.2392,.2677;6.1528,4.9617,.2488;6.1652,6.3829,.1908;7.39,7.0516,.1026;9.845,4.2568,.5547;8.6136,4.9566,.4523;8.6092,6.363,.332;9.8495,7.0536,.2925;12.2962,4.259,.5251;11.0731,4.9719,.6272;11.0573,6.3931,.505;12.3056,7.1195,.4225;14.7527,4.3088,.2283;13.5439,4.9866,.4517;13.5434,6.3991,.4997;14.7725,7.1005,.3869;17.2184,4.2714,.0417;15.9836,4.9914,.1788;15.9769,6.3906,.2553;17.1886,7.1321,-.0356;19.6771,4.2725,.1276;18.4354,4.9376,.1414;18.486,6.3853,-.0008;19.689,7.106,.3796;-.0252,8.4903,.4167;-1.2241,9.2218,.3853;-1.2249,10.6561,.261;-.02,11.378,.0505;2.456,8.4764,.2261;1.2014,9.1651,.0255;1.2177,10.6368,-.2142;2.4889,11.3595,-.0342;4.897,8.4553,-.3624;3.6294,9.2029,-.2465;3.6858,10.6554,-.0505;4.9141,11.3393,.0796;7.415,8.4698,-.2443;6.1559,9.2294,-.4212;6.1519,10.6483,-.0428;7.3611,11.3168,.1352;9.8377,8.4503,-.1442;8.62,9.2212,.0314;8.6115,10.5936,.0978;9.8573,11.3112,.1285;12.3242,8.4546,.065;11.1124,9.1887,-.2891;11.0836,10.6413,-.0489;12.2865,11.3455,.0227;14.7967,8.5009,.1407;13.5617,9.1264,-.2285;13.5434,10.6875,-.2988;14.7798,11.3816,-.0209;17.2163,8.5612,.2208;15.9883,9.2418,.1207;15.9942,10.669,.0287;17.2301,11.3442,.1264;19.6642,8.5134,.3958;18.429,9.2331,.3194;18.4319,10.6591,.3014;19.6761,11.3666,.2966;-.0068,12.7595,-.0305;-1.2027,13.5031,.1411;-1.2257,14.9118,.0739;-.021,15.6494,-.3047;2.4925,12.7556,.033;1.256,13.4543,-.3023;1.2756,14.9343,-.3476;2.4869,15.6325,.0954;4.9109,12.7511,.2555;3.6888,13.4673,.1907;3.6811,14.9052,.242;4.9122,15.6034,.3493;7.3703,12.7372,.3046;6.1459,13.4542,.3471;6.1507,14.8741,.3569;7.3791,15.5497,.2472;9.8474,12.7215,.2208;8.5991,13.4398,.2807;8.5822,14.8443,.2113;9.8078,15.5748,-.1439;12.2959,12.7377,.2385;11.0664,13.4125,.2228;11.0929,14.8326,-.0875;12.3344,15.5668,.0658;14.7337,12.7798,.1537;13.5297,13.4666,.2513;13.5251,14.9031,.233;14.7726,15.6364,.305;17.2612,12.7867,-.0687;15.9711,13.5333,-.0249;15.9984,14.9484,.3231;17.2204,15.631,.3959;19.687,12.7915,.2722;18.4821,13.513,.251;18.4647,14.9102,.3377;19.6936,15.6208,.29;.0005,17.1106,-.073;-1.2315,17.7801,.3238;-1.2174,19.1919,.3274;.0218,19.8838,.2385;2.4733,17.0337,.2646;1.2678,17.779,.1973;1.2651,19.1631,.2772;2.5058,19.8748,.2679;4.9024,17.0075,.3335;3.7051,17.7367,.3832;3.7187,19.165,.3183;4.9454,19.8826,.1996;7.3979,16.9803,-.0767;6.1199,17.7314,-.001;6.1619,19.1787,.168;7.3825,19.8546,.1026;9.8471,17.0312,.0494;8.6398,17.7338,.0951;8.6287,19.1321,.1144;9.8592,19.8351,.1533;12.2984,16.9887,-.2457;11.0571,17.7202,.0051;11.0806,19.1228,.1192;12.3124,19.8502,.14;14.7919,17.0333,.2264;13.583,17.7445,-.169;13.5434,19.1821,.0561;14.755,19.8784,.0326;17.2252,17.0496,.438;15.9992,17.7508,.3148;16.0042,19.1641,.1082;17.2152,19.8432,.0429;19.6869,17.0593,.3757;18.4524,17.7661,.4288;18.4448,19.1743,.2704;19.6723,19.896,.2152;-.135,16.5478,-1.4334;6.6764,17.3071,-1.2977;13.0142,17.3533,-1.4595;1.3732,14.1693,-1.5786;10.4276,15.1281,-1.3793;16.6272,13.2443,-1.2994;1.1488,9.7442,-1.3518;6.9065,8.8353,-1.5893;13.5442,9.8617,-1.4735;4.0917,8.7057,-1.544;10.436,8.6883,-1.4735;17.8893,6.7918,-1.2666;-1.7763,2.6332,-1.5867;5.538,2.6345,-1.5332;13.9413,2.6188,-1.3728;1.2822,1.4707,-1.4574;8.7764,1.5231,-1.3825;16.5651,.2571,-1.6272;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6330855</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6133293</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0290243</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6322698</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6260739</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0317792</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6288570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6245832</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302670</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6276106</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6265285</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298571</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6272984</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6267559</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297726</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6273038</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6269318</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297977</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6272707</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6270702</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297501</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6272283</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6271635</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296984</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.627104</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-7.580702600504e-3 -1.709322333650e-2 -1.398653355595e-2 -8.818558497006e-3 -1.614547494479e-3 -3.343196931366e-3 -1.300407975661e-2 9.896678865756e-3 -1.566550687058e-2 1.058167513961e-2 1.855633675507e-2 6.968121300367e-4 5.169093884304e-3 1.167557030224e-2 7.864529648117e-5 -8.807518154463e-5 2.051576437853e-2 -7.849970124291e-3 -3.633736076482e-3 -7.560328476828e-3 -3.081103511154e-3 -1.275793944489e-3 2.621887253050e-2 1.213887967689e-2 -4.608768856305e-3 -2.549663685369e-2 1.734755892360e-2 -2.659410174231e-2 1.990575870093e-2 -6.570084168653e-3 7.759053287356e-3 2.137309494269e-2 6.400222329817e-3 1.110749766304e-2 -3.990959085442e-3 -9.658897312574e-3 -1.641006557684e-2 2.055730316889e-2 2.427734818890e-2 1.416751290360e-2 -2.570013671043e-2 -9.706485030904e-4 2.536824758928e-2 3.337875358627e-3 -2.385120526450e-2 1.930157743034e-3 -6.368411390893e-3 3.933840600903e-3 -1.202073343600e-2 1.724282695653e-2 
8.721435151300e-3 1.615381215370e-2 -4.708409914235e-3 -1.565485772519e-2 -1.676031307610e-2 -1.449186730230e-2 -2.125644876549e-2 -1.520537518531e-2 -1.005765969909e-2 -5.091776966266e-3 3.874917537597e-2 2.159092503438e-2 -4.732353303747e-3 1.035870676622e-2 -1.805215276281e-2 1.865910672104e-3 7.050999615786e-3 1.949623830657e-2 -7.131285802361e-4 1.307984488013e-2 -2.464438057267e-2 8.170963725120e-4 -2.388538611113e-2 1.514207019430e-2 -1.090615198890e-2 -1.575895786849e-2 7.080496522411e-4 -2.724711645682e-4 -1.447011932037e-2 3.506780489858e-2 3.386463525858e-3 2.327609011695e-2 1.947259221371e-2 -2.183569458619e-2 6.290875926291e-3 -3.924872199619e-3 8.339993778314e-3 3.173998236224e-3 -9.103657543203e-3 -2.628286790084e-3 -1.839744769341e-2 3.660965473278e-2 1.222629345206e-2 1.240020729243e-2 1.503617785127e-2 1.397335780322e-2 6.574094025535e-3 1.796838158826e-2 -1.649704849738e-3 -7.121775352780e-3 -2.705787488042e-3 -4.605604759305e-3 -8.760271115809e-3 -1.730099458086e-2 2.874953766255e-3 
3.892373946383e-2 1.340980942077e-2 -2.142571015368e-2 -5.341486984854e-3 -9.707312617279e-3 -3.065784166011e-2 4.176698787593e-2 -3.424245097308e-3 -5.923235242844e-3 -3.705628329115e-2 2.084464464239e-3 -1.166375201353e-2 1.105497846452e-2 -1.097935763401e-2 -1.851408533267e-2 -5.779424134706e-3 -2.355478515626e-2 -1.637325541560e-2 2.914840272130e-2 1.141939188220e-2 6.335694184561e-3 -6.365039698481e-3 -4.514151446299e-3 -1.691228323081e-2 -7.180843328126e-3 -9.894328374745e-3 -9.505425073252e-3 -2.772599130243e-2 -9.045727781503e-3 1.729293992487e-2 1.780280986340e-2 -6.915684571712e-3 2.258438233205e-2 -3.791051048019e-2 3.057877553939e-3 6.278840973766e-3 -1.828358924522e-2 -2.489761144865e-2 5.975366827039e-3 -1.987402392236e-2 2.423669977824e-2 9.886147343201e-3 -2.175745328853e-2 -2.471525752410e-2 7.263952268679e-3 6.519907654212e-3 1.999213815575e-2 -2.080247928836e-2 -8.048816619822e-4 2.122511115445e-3 -1.341252901150e-2 3.338457888590e-2 2.130793541278e-2 1.643894981554e-2 -1.074351361178e-2 
-1.065326930456e-2 1.874884047930e-2 1.036814492195e-2 -3.717082723609e-3 -8.555773750552e-3 -6.727741841816e-3 -4.980240230498e-3 -1.040734483391e-2 1.897752671372e-2 -5.874298508687e-3 -5.618183057386e-3 9.511745653251e-3 9.976362313170e-3 6.174180827085e-3 1.530113537059e-2 2.490517409529e-3 8.869727757575e-3 -2.883408938816e-2 5.414688161645e-3 -1.071811798712e-2 -1.868576367001e-2 -1.332093901836e-2 9.125409091414e-3 1.427357075068e-2 -5.266417065195e-3 9.503505107975e-3 -2.576344045571e-2 -2.448802545294e-3 -6.833240526960e-3 1.807131760939e-2 1.831178116716e-2 -3.405878078072e-3 -2.241831327601e-2 -5.250670533519e-4 8.904299273337e-3 2.820002449457e-2 -2.099093910169e-2 1.631813662401e-2 -5.185200468797e-3 -3.251583461113e-2 6.972781907447e-3 1.484919088974e-2 -9.743630978167e-3 -2.150657503012e-2 1.056813552680e-3 -3.967734510815e-4 1.452869123549e-3 -4.779535174415e-3 1.410598880214e-2 4.402842082735e-3 -7.989321995541e-3 1.641798662955e-3 2.026620036209e-2 2.687762404128e-2 6.968741485887e-3 
1.276541328924e-2 -1.438983945702e-2 1.696415681056e-2 8.004820386594e-3 2.455292749811e-2 4.529674796958e-3 1.808288148289e-2 -1.542753746587e-2 2.213957650169e-3 -9.263485765283e-3 3.213489861367e-3 7.643038791701e-3 -1.857404783147e-3 -2.522424982870e-3 1.228373683170e-2 -4.354909881052e-2 1.517327661470e-2 2.304369506791e-2 -1.393646645633e-2 -5.630745084039e-3 1.419060857362e-2 1.135590663228e-2 2.360193287918e-2 -2.219359890294e-2 1.578455315363e-2 3.855758269592e-3 7.719126188494e-3 -5.979477628274e-3 7.375205713404e-3 -4.159317879303e-2 -1.729770178777e-2 -2.569142742849e-2 1.982153899755e-2 6.923435959278e-3 4.979866295104e-3 -1.154379659504e-3 -3.802808669536e-3 1.544855502817e-2 3.446105681719e-3 2.492661890301e-2 -1.765099751994e-3 2.204856008154e-2 8.787750579297e-3 -1.139097686408e-2 -2.245615836765e-3 2.646623285622e-2 -3.727286439980e-2 1.761151909282e-2 -5.155472396442e-3 -2.478023508838e-4 -1.864774783910e-2 -6.730056685390e-3 -8.522260608695e-3 -1.915360368645e-3 -9.608728239741e-3 
3.070711324801e-2 -1.350040782855e-2 -1.979264755583e-2 1.620434288974e-2 -4.776468228057e-4 -7.543317167122e-3 -1.294088325932e-2 -1.035222482113e-2 -2.025862672636e-2 3.025454467485e-2 1.098977082213e-2 -6.224312031224e-3 -1.869056149928e-2 2.733688790078e-2 -4.949295305715e-3 1.615484764273e-2 2.664121491271e-4 2.577671461945e-3 -2.020337053575e-3 -3.947538783689e-3 -1.984296840321e-2 7.393433742410e-3 8.994988998700e-4 5.260439823535e-3 -9.500294178818e-3 -3.061428191627e-2 6.052689237767e-3 -3.305524752395e-3 2.903457111131e-2 1.911471663718e-2 -2.813237978474e-2 1.500148268235e-2 5.128260189978e-3 1.185260309738e-2 -2.001686642050e-2 -2.784076047483e-3 -3.592370179074e-2 -8.219836981295e-3 1.301681732430e-2 1.273871180483e-2 -6.031801814720e-3 2.832466020433e-2 -1.972889955372e-3 -6.543437841632e-3 3.218237873354e-3 2.943333925810e-2 3.884019722964e-2 2.026228410898e-2 1.148145870735e-2 -2.510248552282e-2 3.540206226010e-2 4.293358598971e-4 9.969347338202e-3 1.759852027833e-2 -1.050247751262e-2 
3.467330439783e-3 1.650588810638e-2 1.825246051512e-2 -4.474684563935e-3 6.660544019979e-3 -5.724037072808e-4 -2.350627047473e-3 1.442021895632e-2 2.246497718651e-2 1.149387311413e-3 2.618897430384e-2 -2.506260611473e-3 1.258337227978e-3 -1.196528101245e-2 -3.651021537716e-2 2.321206397425e-2 -4.263771423502e-3 7.343195380040e-3 -2.019536620539e-2 1.266811096901e-3 3.720613212960e-2 -2.784247196823e-3 1.370446858685e-2 3.699978452613e-3 -4.009924976813e-3 9.924175079603e-3 1.482386211231e-2 -2.746205810745e-3 -5.092722358648e-3 -3.323833329780e-2 1.229728143273e-2 -2.279124096801e-2 6.452421145867e-3 -1.077947947473e-3 -2.228744214580e-2 2.439025320686e-2 9.717627140108e-5 -9.450361172095e-3 2.111999470988e-2 2.605927491424e-2 -6.664099425226e-3 -6.957011174848e-3 2.185017017254e-3 -3.713926848138e-2 -1.450955668984e-2 -2.015891642501e-2 3.114293052542e-2 8.325586640855e-3 1.394711538730e-2 -1.983987571831e-3 -5.790413342479e-3 2.030847619346e-2 -1.933574393351e-2 1.882049243304e-2 2.320925879697e-2 
-6.840608169406e-3 -2.521400412236e-2 2.858504932284e-3 -5.799223146336e-3 -3.697586507776e-3 1.553032001610e-3 5.447069442756e-3 -1.387873792091e-2 -5.259806322841e-3 -5.480593700475e-3 1.341620920002e-2 7.798771944400e-3 -2.070891399573e-2 -9.681568559822e-3 -7.733498849977e-3 -5.404595630068e-3 -3.877582622271e-3 -1.882693832916e-2 -2.490468782405e-3 2.106433882316e-2 1.894091833272e-2 1.340233773876e-2 -2.409190535151e-2 1.398803999510e-2 -8.794949364248e-3 -3.020837249186e-3 -1.350136700398e-2 -5.498842331294e-3 -1.426735819358e-2 -1.678008223603e-2 -1.112266722108e-2 -2.845844824856e-2 1.587344336726e-2 -4.495206415877e-3 6.394616298611e-3 2.401709574891e-2 9.932441818832e-3 -8.626162240183e-3 -2.836608519371e-2 -7.307501543327e-4 -5.925494229934e-3 -8.294470497371e-3 -8.111302223793e-3 -9.905867891061e-3 1.639042384218e-2 -3.680025320038e-3 4.759178692592e-3 -1.168240293501e-2 2.424023840949e-3 -1.714513302274e-2 -2.542441803772e-3 8.483139154828e-4 -2.027063427411e-2 -1.991425041495e-3 
5.361447501185e-3 -5.320396821149e-5 -2.272192532412e-2 7.472588056569e-3 -1.132999062212e-3 -3.459620256243e-3 1.131920425018e-2 -2.621892212737e-2 -4.547986612215e-3 -1.131671977971e-3 -1.167477631208e-3 -2.174608052796e-2 -1.406043786588e-2 4.050991986631e-3 -4.519590380453e-3 5.535078072926e-3 -2.960630529333e-2 6.683007606008e-3 -7.958690288283e-3 -9.971335861940e-3 7.024964582177e-3 7.184392587865e-3 -1.216123935328e-2 1.257205568398e-3 -4.731036949046e-3 -6.199402074263e-3 -2.590318228196e-2 -2.153170877071e-2 9.315806602727e-3 -3.321973071905e-3 1.514770306206e-2 2.957799096656e-2 -1.972043477054e-2 6.207959627452e-3 -1.709662451734e-4 -2.913087449293e-2 -1.889008313006e-2 -2.810087208506e-3 1.093530457191e-2 -1.011979541404e-2 -1.546475493006e-2 2.109690728337e-2 9.641813373785e-3 9.094486212558e-3 -2.445545914878e-2 7.812798132223e-3 -2.654553050834e-2 2.290629941127e-2 1.337395650608e-2 2.286349243794e-2 1.542213228372e-2 1.099098869706e-2 7.604680901766e-3 3.031099876516e-2 1.777011914115e-2 
-1.107676525653e-2 -2.011731470868e-2 3.272459415158e-2 4.295534860278e-3 5.933768546541e-3 1.587024210146e-2 2.860231387904e-2 -6.873038041322e-3 6.780651773139e-3 8.431991228639e-4 1.336120456651e-2 2.595819749298e-2 -1.422471084439e-2 -2.422804473263e-2 8.170231868972e-3 9.043407355955e-3 7.450571265732e-3 -1.666741644995e-2 -3.415352252811e-3 -1.410985306223e-2 1.801917290016e-2 3.139488598303e-3 1.228762921327e-2 1.945020590278e-2 -4.854267204755e-3 4.918158841273e-3 1.716497373015e-3 -5.831637524830e-4 -1.590063881479e-2 -1.609608690207e-2 -2.062326407548e-2 -2.373478262836e-3 -2.512154118792e-3 5.061619541248e-3 1.928879140109e-2 -6.287460023949e-3 1.035874987014e-2 -8.065091598885e-3 1.630593829074e-2 -3.133932359381e-3 -1.331296069878e-3 6.353513897402e-3 1.134521160253e-2 1.303294489793e-2 1.194595976626e-3 -2.259964202109e-3 -9.723989495857e-3 9.253314179927e-3 -1.682013568321e-2 -8.388690522311e-3 -6.167802853044e-4 1.833251051303e-2 -5.348728595112e-4 -7.171472772444e-3 7.494277811616e-3 
-8.665787827489e-3 1.393456117142e-2 2.019753139393e-2 -1.125669641190e-2 -2.765102797966e-2 2.653537568899e-3 -2.444680504445e-2 2.099100768447e-2 1.262742052401e-4 1.457119008442e-2 -1.637898682702e-2 -2.419437550022e-3 -4.229038865701e-3 -1.173240313583e-3 -1.396561350092e-2 1.401880117596e-4 7.210261837191e-3 1.861891968332e-3 -1.633064280989e-2 -2.448335734851e-2 -4.374613974213e-3 7.262583302937e-3 -1.138335479374e-2 1.673585684481e-2 1.324347588606e-2 -1.078662116523e-2 2.115471089444e-2 1.612909906121e-2 5.607916547630e-3 -1.644934601982e-2 4.170374735582e-3 -1.198324382423e-2 2.633678367324e-2 3.314959068423e-3 8.738579890668e-3 -9.700893091329e-3 3.117526804507e-2 3.672299441243e-3 -1.144898789376e-2 -2.023087602123e-3 -9.809542274728e-3 -6.457394836047e-3 1.386244151288e-3 -3.018740469614e-2 -1.700509264060e-2 1.020353704464e-2 5.034473770841e-3 2.643836220618e-2 -2.948762815666e-2 -5.398104798307e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-1.871871827237e-2 1.290425742936e-1 -5.525961366007e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.398104798307e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.566425586429e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.398104798307e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016300719012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951337116399e-1 5.087764478313e-1 4.658392988198e-1 7.510156047497e-1 4.554053676933e-1 4.998204677456e-1 1.885775126805e-1 4.879217078139e-1 4.894009329066e-2 3.160597081792e-2 6.572143457142e-3 3.117201383929e-2 4.552037863261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022431407648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028700480769e-1 5.036330047788e-1 4.685802302386e-1 7.634009109541e-1 4.576222434565e-1 4.728418224354e-1 1.832627801080e-1 5.077838965325e-1 4.626359351928e-2 2.656061620253e-2 5.712755371354e-3 3.506672327410e-2 4.883278270028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988464946786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902725130056e-1 5.854873478013e-1 3.933027635340e-1 5.792214629411e-1 4.015670221000e-1 5.354762333599e-1 3.054725319818e-1 5.091023310762e-1 4.952352828375e-2 6.431617193733e-2 6.199071593658e-2 5.665925267065e-2 5.607307215807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033236853528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160727091847e-1 4.986322005331e-1 4.705977465186e-1 7.517290747498e-1 4.933574608940e-1 4.929816939752e-1 1.956942410410e-1 4.550711236439e-1 4.794587315148e-2 2.823505414417e-2 1.253988057842e-2 2.581038379131e-2 4.456941132277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012965212427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948692823225e-1 5.089138098233e-1 4.547655313109e-1 7.572773807832e-1 4.578924714552e-1 5.022679302045e-1 1.887695887960e-1 4.875911626906e-1 4.764011676776e-2 3.061265991058e-2 6.478278707880e-3 2.941879887730e-2 4.646820077714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996892741866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001659195215e-1 5.812024105114e-1 4.027298899210e-1 5.934583006447e-1 3.967295653331e-1 4.878947787590e-1 2.931516781742e-1 5.564916616542e-1 5.645792449150e-2 5.593392852329e-2 6.027915359345e-2 6.267774545259e-2 4.971978528554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984533043278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975453103968e-1 5.836604441309e-1 3.975211134903e-1 5.837777046203e-1 3.879899523625e-1 4.993102536102e-1 2.878339274710e-1 5.641600399886e-1 5.344088440370e-2 5.007878988321e-2 6.467316099892e-2 6.438873523427e-2 5.015272668742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016991479647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910290573115e-1 5.101594659426e-1 4.583647172087e-1 7.588017221471e-1 4.600038839294e-1 4.961609025906e-1 1.918633945687e-1 4.867520152671e-1 4.759479522739e-2 3.146629865085e-2 7.121035629451e-3 3.072740654339e-2 4.694678463069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989318767844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793021908008e-1 5.180924006011e-1 4.561561494604e-1 7.506821701308e-1 4.325031924939e-1 4.967352673209e-1 1.815348265610e-1 5.116975951722e-1 4.714288134357e-2 3.072085853493e-2 3.781983482121e-3 3.424167484285e-2 4.672757709956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998815913732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759413773707e-1 5.203316024576e-1 4.434884606779e-1 7.526039215902e-1 4.531526320775e-1 5.034903525749e-1 1.799526168046e-1 5.020052768404e-1 4.660682717499e-2 3.503894209221e-2 3.418596725848e-3 3.427360170240e-2 4.851170564254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009002983268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954488310922e-1 5.096688338715e-1 4.287807313779e-1 7.466612523128e-1 4.729706997446e-1 5.156813982118e-1 1.893519425882e-1 4.846109867165e-1 4.650378268445e-2 3.481739301733e-2 6.680066032431e-3 2.880901106846e-2 4.901805455033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974156423708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919731116606e-1 5.842963032649e-1 4.062165422324e-1 5.714908655218e-1 3.827052706018e-1 5.396485772138e-1 2.980614493790e-1 5.217699382803e-1 4.951446699791e-2 5.706491313566e-2 6.763711053670e-2 5.295993847236e-2 5.081793641067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019450072081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977167889486e-1 5.064987625811e-1 4.611913095508e-1 7.692177400679e-1 4.519881844431e-1 4.998754733306e-1 1.793571936770e-1 4.918724749771e-1 4.832667324638e-2 3.199036316002e-2 4.142641489058e-3 3.037292200902e-2 4.689954460036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019529103901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996712638444e-1 5.056697029361e-1 4.659553578499e-1 7.588118550562e-1 4.604464571069e-1 4.752668621124e-1 1.839124850573e-1 5.078063893732e-1 4.536178300063e-2 2.707011107769e-2 5.196029786014e-3 3.566545492851e-2 4.869535177176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995884009115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922193048458e-1 5.830671234119e-1 3.938278910125e-1 5.930696438724e-1 4.080331606272e-1 5.340420380999e-1 3.039396966058e-1 4.988537514886e-1 5.048932553390e-2 6.328039280357e-2 5.992189916724e-2 5.816811809797e-2 5.697166354846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033720192059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143820326967e-1 4.988829053348e-1 4.668116451674e-1 7.574862519112e-1 4.791526862731e-1 4.965401551270e-1 1.956984985258e-1 4.643719287421e-1 4.786243907285e-2 2.990915290300e-2 1.091593990155e-2 2.554499073207e-2 4.616156567163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012839201965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947873937959e-1 5.100538467125e-1 4.531186444695e-1 7.545454442017e-1 4.675578773123e-1 5.063682613476e-1 1.850517060531e-1 4.801933420771e-1 4.733110368687e-2 3.300868369488e-2 5.823227846798e-3 2.842937555901e-2 4.657029520806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992736026290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956321003219e-1 5.837439206258e-1 3.876528372125e-1 6.009211034735e-1 3.962509034496e-1 4.982562764948e-1 2.916744313620e-1 5.535289431991e-1 5.844104949098e-2 5.915320751216e-2 5.640725178631e-2 6.066904266203e-2 5.040495869964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977928069503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956937495948e-1 5.848651052032e-1 4.084589112880e-1 5.631057383611e-1 3.924593990633e-1 4.991973470178e-1 2.961886225601e-1 5.584699561440e-1 5.104410912069e-2 4.640191409331e-2 6.908755669651e-2 6.441362359502e-2 4.854203676476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012971803337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899996445719e-1 5.114091256221e-1 4.618750000648e-1 7.478556069030e-1 4.666240884274e-1 4.973055166079e-1 1.975764952689e-1 4.785844702714e-1 4.770992491552e-2 3.068190933644e-2 8.368731550132e-3 2.920970975294e-2 4.577158004451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997860121836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788396235258e-1 5.184793063291e-1 4.482844474734e-1 7.606480590292e-1 4.449270859742e-1 5.058638506079e-1 1.743856323587e-1 5.023649081139e-1 4.798019160303e-2 3.245414330482e-2 2.053687176907e-3 3.471606780704e-2 4.686311853250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999860891160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825086243382e-1 5.163801169617e-1 4.446205437940e-1 7.549153157111e-1 4.507313089326e-1 4.997060131010e-1 1.797107305840e-1 5.056072180982e-1 4.558644505331e-2 3.337494651803e-2 3.195467013877e-3 3.475938938972e-2 4.876477166433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994400535916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782189197736e-1 5.196080365499e-1 4.383996751308e-1 7.477730243366e-1 4.480991426418e-1 5.053174663636e-1 1.812938782851e-1 5.080844374647e-1 4.554809636816e-2 3.323438593419e-2 3.052203629694e-3 3.561453442417e-2 5.015673501375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015892278452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950395538066e-1 5.096116226810e-1 4.521893076776e-1 7.543515772452e-1 4.885630441949e-1 5.026799628432e-1 1.885217983677e-1 4.649395361381e-1 4.665254850007e-2 3.217131587992e-2 8.232549479821e-3 2.662298569935e-2 4.631647593883e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011215526495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971013068523e-1 5.083808227633e-1 4.513889481852e-1 7.390016793207e-1 4.724563665930e-1 5.018782349655e-1 1.949212068724e-1 4.835274006547e-1 4.663567028244e-2 3.418983790821e-2 7.387908067541e-3 2.718941493314e-2 4.715672909675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024117841190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986911473972e-1 5.054722014947e-1 4.659533945641e-1 7.737156478621e-1 4.546421782814e-1 4.776262621376e-1 1.788389405029e-1 5.070097242085e-1 4.655834649794e-2 2.649392236836e-2 5.074570593918e-3 3.494481999545e-2 4.909668528579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985408460911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934294562681e-1 5.876005821050e-1 3.858166655200e-1 5.603374467563e-1 4.255075233430e-1 5.439880839118e-1 2.998987608791e-1 5.068627990301e-1 4.707286730899e-2 6.403411385407e-2 6.829257887113e-2 4.989273627580e-2 5.267484678794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974124102570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.881884819512e-1 5.897337533637e-1 3.998977706642e-1 5.951410173753e-1 3.655723410445e-1 5.423846608601e-1 2.839119212821e-1 5.296595128436e-1 5.241940679299e-2 5.404410574766e-2 5.422803422036e-2 6.593551671195e-2 5.300757971221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983619271375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992235668066e-1 5.799082836284e-1 4.048672064536e-1 5.855675217870e-1 3.988361308597e-1 5.334650070315e-1 2.962254829205e-1 5.076445753072e-1 5.010541979382e-2 5.717435479870e-2 6.428258596840e-2 5.462542388926e-2 5.169371213037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992671020012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946224617306e-1 5.813631793426e-1 3.967905446593e-1 5.884320641435e-1 4.059396765374e-1 5.332688557635e-1 3.018375359503e-1 5.049241998060e-1 5.037456387880e-2 6.466664395415e-2 6.096426893780e-2 5.463155699211e-2 5.485546831622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032841363110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157983109520e-1 4.972152956769e-1 4.637040056775e-1 7.792059570112e-1 4.632546329816e-1 4.773265849939e-1 1.742264668393e-1 5.020946599599e-1 4.705832023660e-2 2.674208201866e-2 5.911787360882e-3 3.200189328665e-2 4.830136611495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000139826741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764817900429e-1 5.173608197223e-1 4.475764392605e-1 7.547437635215e-1 4.462252972716e-1 4.971260440047e-1 1.827909359946e-1 5.089394873171e-1 4.632926837866e-2 3.393718142395e-2 2.572356137202e-3 3.780183182165e-2 4.825461184449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994440152117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793486020482e-1 5.174258568283e-1 4.573160487859e-1 7.469262510086e-1 4.369564165374e-1 4.943603572859e-1 1.852161487699e-1 5.106632544937e-1 4.696624319136e-2 3.212346989923e-2 4.286951140205e-3 3.596309165117e-2 4.688746047693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012246867655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934302950678e-1 5.096217330288e-1 4.407838177687e-1 7.565614188637e-1 4.707337210482e-1 5.153334325265e-1 1.846790981555e-1 4.777149462443e-1 4.959944686351e-2 3.498129995593e-2 5.330899626369e-3 2.770974274274e-2 4.576701576332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009898050032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973796956641e-1 5.081225926769e-1 4.423688278227e-1 7.595601088273e-1 4.621242487199e-1 5.149419280038e-1 1.797046573103e-1 4.832945817826e-1 4.985871015462e-2 3.362625335892e-2 4.711071352001e-3 2.869104552377e-2 4.551432883500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973182644387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905866996273e-1 5.865426484376e-1 4.032275618384e-1 5.749859767616e-1 3.829151880332e-1 5.372523911862e-1 2.958634306382e-1 5.243865438532e-1 5.062993050299e-2 5.654941326916e-2 6.429639534136e-2 5.506411136352e-2 5.088235353472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995506250685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815447070135e-1 5.156468651700e-1 4.625754382736e-1 7.505761189864e-1 4.470980382857e-1 4.913552089418e-1 1.877364832562e-1 4.940318110763e-1 4.801944523993e-2 3.400938688466e-2 5.068107278631e-3 3.259676070741e-2 4.524787957084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997228655446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837768325631e-1 5.148316165973e-1 4.505401106099e-1 7.590123419936e-1 4.552156232552e-1 4.923293232660e-1 1.809409300858e-1 4.979580366494e-1 4.631689876289e-2 3.157526893288e-2 4.543708509256e-3 3.350001297143e-2 4.668795124951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000366735659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802515530681e-1 5.176757630789e-1 4.498126696302e-1 7.602886017830e-1 4.589041294727e-1 4.970584093629e-1 1.760494694782e-1 4.956998352772e-1 4.624893836447e-2 3.408426513150e-2 2.811730308630e-3 3.366233963389e-2 4.781903106941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996445281057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829290558779e-1 5.166563903050e-1 4.559692731629e-1 7.633662149353e-1 4.445397210881e-1 4.957408013143e-1 1.724567935472e-1 5.008991102664e-1 4.759322303257e-2 3.495988286773e-2 1.983880201053e-3 3.279212944061e-2 4.655880501787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000622249643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834646254643e-1 5.144496795948e-1 4.534068084538e-1 7.655473964733e-1 4.476027531694e-1 4.914180718827e-1 1.761189589434e-1 5.039282795974e-1 4.587943095733e-2 3.413434309343e-2 3.413316953927e-3 3.355435143599e-2 4.770423362350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998216075108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880328915683e-1 5.134188544948e-1 4.521122361350e-1 7.654981948528e-1 4.537499348644e-1 5.028039928132e-1 1.678567546540e-1 4.913834377603e-1 4.842155202391e-2 3.501357392529e-2 2.809673136732e-3 3.212402704418e-2 4.499095183497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000933800851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.878802826962e-1 5.130952897933e-1 4.493614500691e-1 7.712401650675e-1 4.558571708968e-1 5.035430430216e-1 1.677767920299e-1 4.894429492328e-1 4.836812666542e-2 3.541066517293e-2 2.064163471091e-3 3.169664478253e-2 4.519705795137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991856950489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808879379152e-1 5.166230659178e-1 4.523241240865e-1 7.464034866096e-1 4.468166525423e-1 5.015929592768e-1 1.885864310281e-1 4.936771078416e-1 4.878264012730e-2 3.549275511296e-2 3.700330029905e-3 3.146538502179e-2 4.550407497943e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013009288749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928987209745e-1 5.095629480124e-1 4.815817813791e-1 7.413452117641e-1 4.408549945697e-1 4.629195551356e-1 1.997672638894e-1 5.221035182125e-1 4.539238298087e-2 2.470925327636e-2 8.196636630169e-3 3.568751947154e-2 4.798950245279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999678999741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788409970132e-1 5.176897027501e-1 4.458942817047e-1 7.600842016179e-1 4.464161872318e-1 5.024531383183e-1 1.762761449614e-1 5.056174314357e-1 4.723737914039e-2 3.344134732081e-2 2.406489869832e-3 3.581190674869e-2 4.750979162780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993193593970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805666944023e-1 5.184751222591e-1 4.481048207580e-1 7.457355162354e-1 4.484380583058e-1 4.993172954785e-1 1.838898505375e-1 5.044020853849e-1 4.701329589084e-2 3.292564835045e-2 4.298543249526e-3 3.274728648445e-2 4.727937663346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014533867980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986610687277e-1 5.058650199429e-1 4.943879650536e-1 7.355314453334e-1 4.479921549412e-1 4.520623800180e-1 2.039596880109e-1 5.146736335296e-1 4.496372332177e-2 2.450073798360e-2 9.841641200173e-3 3.495379899616e-2 4.714061092131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994923662234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763394068903e-1 5.188400771104e-1 4.486663277972e-1 7.426147866395e-1 4.423225297072e-1 5.055003892445e-1 1.915941533065e-1 5.020286856237e-1 4.851996983766e-2 3.545227884032e-2 4.535712059248e-3 3.267647679503e-2 4.583286838257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991974603502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760028663455e-1 5.214484320212e-1 4.405029295975e-1 7.496699787861e-1 4.421748019634e-1 5.063542082929e-1 1.784647064833e-1 5.122197726443e-1 4.772034608838e-2 3.282788496084e-2 2.602052899435e-3 3.388125875939e-2 4.810536465941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998322617290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.745082994602e-1 5.207302138012e-1 4.491967086115e-1 7.508950883279e-1 4.378320926519e-1 5.014637089810e-1 1.798042256927e-1 5.145532154226e-1 4.734783611085e-2 3.255535740429e-2 2.574341026187e-3 3.871585244220e-2 4.814567735731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024735010915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061247071883e-1 5.003403359080e-1 4.827534839047e-1 7.683992381823e-1 4.523040856957e-1 4.615759955454e-1 1.832899555785e-1 5.078390251833e-1 4.559017808331e-2 2.578125719330e-2 7.769779278230e-3 3.546834319015e-2 4.749862598386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996446331669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788689209436e-1 5.181732160059e-1 4.485905893817e-1 7.579674238219e-1 4.463742102908e-1 5.006418294936e-1 1.792901824435e-1 5.033106804107e-1 4.683982100346e-2 3.401901531169e-2 2.573075947502e-3 3.240166761920e-2 4.739569899594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995565292159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826300353285e-1 5.164893492990e-1 4.470168599256e-1 7.585440934244e-1 4.488984955753e-1 5.029590332402e-1 1.768672850807e-1 4.997810193469e-1 4.771070412631e-2 3.366135507876e-2 3.171421252477e-3 3.136924436824e-2 4.646639611218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003234149733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837972993732e-1 5.151866538182e-1 4.547497538677e-1 7.523069595549e-1 4.467886183764e-1 4.991705096692e-1 1.793081075867e-1 5.035697331316e-1 4.821084912793e-2 3.308683690983e-2 3.621959195001e-3 3.686920495086e-2 4.656766417165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021975802264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031169862091e-1 5.035569889925e-1 4.923752186365e-1 7.524241251757e-1 4.537957092910e-1 4.542216866371e-1 1.931163288761e-1 5.088172160230e-1 4.485094383722e-2 2.419263735233e-2 8.926721425289e-3 3.525506771035e-2 4.732617209820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995366095155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817146029228e-1 5.164395078931e-1 4.518382693042e-1 7.544243368310e-1 4.462639733683e-1 5.017578313519e-1 1.798128535485e-1 4.987377275113e-1 4.813368088934e-2 3.469746835603e-2 3.391714841763e-3 3.199439157833e-2 4.615973675835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995303813268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836307530685e-1 5.166213881500e-1 4.499082404291e-1 7.638903817289e-1 4.525003139784e-1 4.976807962544e-1 1.697469585117e-1 4.999168259111e-1 4.671155348575e-2 3.275558869587e-2 2.122715633008e-3 3.238319796340e-2 4.743509945764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993052376605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796368762922e-1 5.184003349130e-1 4.511128198359e-1 7.529744399808e-1 4.493969501653e-1 4.950135860110e-1 1.805735850498e-1 5.021587927908e-1 4.731819297182e-2 3.223081141759e-2 3.903170152723e-3 3.371640692611e-2 4.661641009763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995779433631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806315864026e-1 5.166447339754e-1 4.663543669764e-1 7.461332515728e-1 4.468676375146e-1 4.857845274617e-1 1.913292588240e-1 4.958586803235e-1 4.776446093266e-2 3.383789240841e-2 6.131595285374e-3 3.327089086422e-2 4.517055108901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011539062620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937527085587e-1 5.089366171469e-1 4.783713620440e-1 7.518594496824e-1 4.502372515547e-1 4.631752928577e-1 1.918027350581e-1 5.128462514355e-1 4.496987374413e-2 2.571476610303e-2 7.846410715566e-3 3.410323028775e-2 4.792311343106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995981824481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812462699472e-1 5.170322742687e-1 4.467717849114e-1 7.501540372875e-1 4.533769491091e-1 5.047146469206e-1 1.814094098925e-1 4.964296130726e-1 4.767718352938e-2 3.435398353145e-2 3.858918800781e-3 3.302977579243e-2 4.592697741710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997576197447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808724558634e-1 5.173302030702e-1 4.475341327885e-1 7.684693875273e-1 4.509966563434e-1 5.033253466161e-1 1.699703600918e-1 4.969780519893e-1 4.841025336437e-2 3.369165606283e-2 1.988536922992e-3 3.176744701401e-2 4.624170979298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001484408392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766893375011e-1 5.195101188786e-1 4.549219293457e-1 7.559394091983e-1 4.501673017647e-1 4.911962244800e-1 1.831348017415e-1 5.026819839987e-1 4.607032222147e-2 3.547507811476e-2 3.820760437793e-3 3.403448357340e-2 4.784265713543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003682492925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848360640346e-1 5.145522488484e-1 4.532662727330e-1 7.578471865483e-1 4.549714033237e-1 4.919894108953e-1 1.785608828287e-1 5.009534485777e-1 4.619101737860e-2 3.292220140827e-2 3.808029269108e-3 3.628385337910e-2 4.750047370001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995132594415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778755907067e-1 5.185780537982e-1 4.450622766034e-1 7.509139209682e-1 4.398984452162e-1 5.071983607361e-1 1.815111842522e-1 5.067110120209e-1 4.823115749375e-2 3.412747203935e-2 2.995847349887e-3 3.539591489486e-2 4.663335833522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016906921891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968373494021e-1 5.077649917485e-1 4.394943790026e-1 7.611171454403e-1 4.708239562063e-1 5.126532602942e-1 1.851348499884e-1 4.807893646539e-1 4.828459085918e-2 3.425982417111e-2 5.446214299738e-3 2.704612365640e-2 4.725487216858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985112338428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896852784590e-1 5.870118261219e-1 3.872261575250e-1 5.851526411904e-1 3.888158325140e-1 5.497237728790e-1 2.940782865795e-1 5.204111903437e-1 5.188915245061e-2 5.967502213521e-2 6.078088859958e-2 5.692147941770e-2 5.374081021227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018387602538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938302185413e-1 5.088469549980e-1 4.873309365944e-1 7.445445995349e-1 4.504106419380e-1 4.591298435639e-1 1.987752764016e-1 5.110895921130e-1 4.513443887965e-2 2.437330315580e-2 8.775763922081e-3 3.859646303348e-2 4.754956986218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013637592486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900230984382e-1 5.132782531089e-1 4.699709668979e-1 7.660292529560e-1 4.342977258584e-1 4.759249374597e-1 1.721873784552e-1 5.265368152208e-1 4.696501489218e-2 2.601678387743e-2 4.010146505502e-3 3.875469539343e-2 4.964252342196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979467605013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942046935586e-1 5.862792969721e-1 3.784942378077e-1 5.805050466514e-1 3.956727231741e-1 5.502814789891e-1 2.925473483459e-1 5.206751758409e-1 5.027157040487e-2 6.124534114491e-2 6.415036173214e-2 5.175226341973e-2 5.338806697197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015959022579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960338468668e-1 5.075675594247e-1 4.453923500281e-1 7.565063571594e-1 4.794375144794e-1 5.064721767779e-1 1.909699519554e-1 4.732899390118e-1 4.669470457025e-2 3.389843094891e-2 6.981361604109e-3 2.588603703253e-2 4.682879271939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011902716535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929766988528e-1 5.089316718965e-1 4.620254194554e-1 7.598629990435e-1 4.589474224788e-1 4.962997366376e-1 1.876751278992e-1 4.839397890500e-1 4.832062383435e-2 3.083716071444e-2 7.686232046541e-3 2.879445120233e-2 4.560538342386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995079308754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784325721740e-1 5.188982470035e-1 4.407543567669e-1 7.522415773302e-1 4.534854216132e-1 5.029255078681e-1 1.776219494614e-1 5.056185262756e-1 4.594786872179e-2 3.306143145067e-2 2.919525357942e-3 3.408798890615e-2 4.908433582432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995834555517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798686566451e-1 5.175432087426e-1 4.409620726935e-1 7.537951327856e-1 4.605195544581e-1 5.024436175338e-1 1.791860792065e-1 4.982186460629e-1 4.554015541754e-2 3.331161113521e-2 3.896706811106e-3 3.233624292629e-2 4.821287109870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015049020578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002653711086e-1 5.071362911431e-1 4.614841761994e-1 7.516733057253e-1 4.615444867151e-1 5.084720995075e-1 1.843350907764e-1 4.776140188123e-1 4.971293077327e-2 3.520918091368e-2 5.559167757240e-3 2.720754776579e-2 4.483535338055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039380125090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113619923782e-1 5.038441740227e-1 4.807820399598e-1 7.611520440934e-1 5.002586220167e-1 4.873319679115e-1 1.861419408530e-1 4.482091157818e-1 4.827024890250e-2 2.889217641322e-2 1.311355248327e-2 2.446489151274e-2 4.555735876074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974374409748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976871115358e-1 5.870162432363e-1 4.199524894604e-1 5.485421170217e-1 3.969800503870e-1 5.050779166801e-1 2.887797318989e-1 5.548542864726e-1 4.967052915794e-2 4.244689684049e-2 7.161236504478e-2 6.404375138612e-2 4.771092062602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997389570973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975722982856e-1 5.828224011977e-1 3.757314095322e-1 6.087933177566e-1 4.072026863871e-1 5.113775132590e-1 2.882154931165e-1 5.401456630903e-1 6.123696691947e-2 6.649358859709e-2 5.018334282467e-2 5.761128434231e-2 5.000360566411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023803332384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018505470668e-1 5.056416866862e-1 4.598945997457e-1 7.604216184220e-1 4.552428136808e-1 5.067009559676e-1 1.777443381105e-1 4.914988054130e-1 4.951927296637e-2 3.461953710405e-2 3.274739909267e-3 2.999927046422e-2 4.739514684709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991407013955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.005853112423e-1 5.799093379092e-1 4.088742510492e-1 5.949555514538e-1 3.763775657458e-1 5.321869837069e-1 2.972523130920e-1 5.221181908636e-1 5.283726826819e-2 5.461670649756e-2 5.756332502744e-2 6.037801142643e-2 5.375219767208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980018028297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906326883615e-1 5.873549890137e-1 3.819932716172e-1 5.546627397818e-1 4.243287964741e-1 5.431479741527e-1 3.061114531953e-1 5.068677506079e-1 4.658685149721e-2 6.508905914610e-2 6.872307089360e-2 5.066624599757e-2 5.385313755874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019959513771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008091626883e-1 5.050927167545e-1 4.615274804560e-1 7.693732445354e-1 4.530592773888e-1 4.803176276483e-1 1.773814282116e-1 5.097553750721e-1 4.639187589492e-2 2.707887195331e-2 4.823320478115e-3 3.522521709415e-2 4.912391559567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995008858537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795455164323e-1 5.169468227418e-1 4.572861171367e-1 7.535837791436e-1 4.417048897690e-1 4.945392381645e-1 1.805527198230e-1 5.061293507584e-1 4.749140587651e-2 3.063019120273e-2 3.632225724453e-3 3.646616399404e-2 4.650043776962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978237827152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893294881189e-1 5.892445889769e-1 3.912799124926e-1 5.540520202234e-1 4.194105337941e-1 5.453343189548e-1 2.956519614142e-1 5.157237162202e-1 4.684537537717e-2 6.011666027519e-2 6.956241092573e-2 4.939280735817e-2 5.229403302015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999398423214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.024262593491e-1 5.786121090768e-1 3.972537413613e-1 6.043381110145e-1 3.958598218507e-1 5.335965206607e-1 2.920995450109e-1 5.126243284887e-1 5.218227176336e-2 5.899912323952e-2 5.568842898406e-2 5.942693632637e-2 5.629122608760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018826278336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025778006854e-1 5.033589239849e-1 4.897343949260e-1 7.567493932759e-1 4.510369259741e-1 4.534402138210e-1 1.887832028859e-1 5.127271487585e-1 4.530689989357e-2 2.504031928055e-2 7.190501452171e-3 3.517772484966e-2 4.770282854779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995317937702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848128901234e-1 5.155881123799e-1 4.526015458950e-1 7.522282027120e-1 4.490643871347e-1 4.947726091134e-1 1.796437247139e-1 5.038222132443e-1 4.669313869194e-2 3.169774209536e-2 3.879878813548e-3 3.357548592915e-2 4.693800685529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973966063427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.849295629177e-1 5.925564644481e-1 4.031910367946e-1 5.563181948634e-1 3.929583759541e-1 5.399915877351e-1 2.981816468584e-1 5.274703383666e-1 4.829918335187e-2 5.726077889032e-2 6.852983798087e-2 5.335844731289e-2 5.092060795366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027484561126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021547550552e-1 5.082328141894e-1 4.335867283596e-1 7.726178819351e-1 5.068805258824e-1 5.201377450987e-1 1.732196734457e-1 4.507684373632e-1 4.893567325996e-2 3.217350118553e-2 9.307745864143e-3 2.312059666447e-2 4.634848282300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995242533698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779444984735e-1 5.178753399636e-1 4.559018996039e-1 7.460482208641e-1 4.395133691393e-1 5.065059837557e-1 1.857129804786e-1 4.991423568172e-1 4.987167483278e-2 3.600123174001e-2 3.007176608272e-3 3.237741643907e-2 4.534038498207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989994164538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780802687873e-1 5.187230004400e-1 4.487986586692e-1 7.515447116687e-1 4.434557388731e-1 5.031943553267e-1 1.777716962881e-1 5.050730383678e-1 4.756424284217e-2 3.306666956652e-2 3.125025964999e-3 3.317133614298e-2 4.642542160073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035680120427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191768832626e-1 4.964469936527e-1 4.790512224768e-1 7.465093224497e-1 4.851191459668e-1 4.828666014585e-1 2.041203131290e-1 4.631020243911e-1 4.769497109073e-2 2.570275382179e-2 1.384517586069e-2 2.767405661943e-2 4.437065624679e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984674333621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.826640232257e-1 5.884334033609e-1 3.892164595364e-1 5.865634301406e-1 3.945335244563e-1 5.369278492919e-1 3.026332078765e-1 5.151246741646e-1 5.067425968210e-2 6.286776641687e-2 5.785155139561e-2 5.939481585147e-2 5.778936822246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021894664311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.045677939704e-1 5.034570644448e-1 4.717467397505e-1 7.629323039776e-1 4.587279221121e-1 4.702598383198e-1 1.827522458097e-1 5.054494147817e-1 4.593808884204e-2 2.686764638439e-2 5.558370233720e-3 3.501319435105e-2 4.862404133353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016977529267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990112264137e-1 5.053276070892e-1 4.679881087942e-1 7.527226531377e-1 4.480637330929e-1 4.917415325364e-1 1.944298085954e-1 4.956029768108e-1 4.787531455092e-2 3.046759338708e-2 6.558280568524e-3 3.144113723440e-2 4.574755705601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011492230136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924111066947e-1 5.091653452911e-1 4.615329705417e-1 7.521605473101e-1 4.492891184789e-1 4.925578415048e-1 1.970207583317e-1 4.939876816145e-1 4.787050075416e-2 3.037058271218e-2 7.826907061586e-3 3.127177890193e-2 4.602709093816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993374893697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.999144486269e-1 5.788115689518e-1 4.074310830154e-1 5.805143801241e-1 4.003750518990e-1 4.715653493228e-1 3.029201223893e-1 5.641430296466e-1 5.286729988960e-2 4.808771700159e-2 6.848216075274e-2 6.696946073633e-2 5.129322134108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995851163347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.060384069719e-1 5.761900668381e-1 3.962685947864e-1 6.057131467081e-1 4.080431682220e-1 4.721017430266e-1 2.940146719025e-1 5.529059294441e-1 5.629706043830e-2 5.489555516847e-2 5.947276407412e-2 6.271441007594e-2 5.119564569040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008646410471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932401086781e-1 5.090393588928e-1 4.589434925830e-1 7.519188773602e-1 4.464164361279e-1 4.971608575000e-1 1.946934669626e-1 4.932934854119e-1 4.837335342379e-2 3.240365643847e-2 6.323094323192e-3 3.107308071807e-2 4.576714205123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014074927023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879635928770e-1 5.136493377452e-1 4.678854196728e-1 7.546079541155e-1 4.443530936048e-1 4.784579739573e-1 1.846746942288e-1 5.202378610446e-1 4.596683062094e-2 2.602977723086e-2 5.419899577979e-3 3.579617578065e-2 4.903231656648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998382240166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766750131897e-1 5.198888709513e-1 4.328122443305e-1 7.553071713562e-1 4.493197495235e-1 5.107073911947e-1 1.802661090773e-1 5.058547516391e-1 4.714288249993e-2 3.393024936459e-2 2.996877934975e-3 3.500617017736e-2 4.847475892678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995319260996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764077593264e-1 5.200910768367e-1 4.483869246166e-1 7.528937041911e-1 4.437969368037e-1 4.983459701131e-1 1.807785392910e-1 5.076767759538e-1 4.653196109595e-2 3.361509746654e-2 3.570894208136e-3 3.479390577229e-2 4.842971532023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017278044851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968541267035e-1 5.069745743827e-1 4.649928812090e-1 7.625340697079e-1 4.470415287186e-1 4.802656650955e-1 1.823326090680e-1 5.146587443535e-1 4.606177734784e-2 2.673828500072e-2 5.209812005114e-3 3.492052256400e-2 4.869344869420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994603289763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773468173177e-1 5.197685908151e-1 4.467792439779e-1 7.531067701125e-1 4.438889908315e-1 5.068604185693e-1 1.775954822862e-1 5.043575224546e-1 4.826049442685e-2 3.405362085227e-2 2.449455475035e-3 3.332061202520e-2 4.681527061921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993378060561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764563816606e-1 5.195065432918e-1 4.459803211423e-1 7.514430356082e-1 4.387052252150e-1 5.033194288136e-1 1.801497459621e-1 5.128281313688e-1 4.750160838640e-2 3.328248022025e-2 2.781743621518e-3 3.389939350698e-2 4.752402176353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997705106384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791488912238e-1 5.174919196789e-1 4.485271718840e-1 7.615259247724e-1 4.450805759715e-1 5.013427765372e-1 1.750783096519e-1 5.051174834639e-1 4.688683072876e-2 3.308487505813e-2 2.361199149899e-3 3.467566747089e-2 4.738348079316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997276971488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814333282815e-1 5.170560391144e-1 4.452909811114e-1 7.620967638539e-1 4.431844688064e-1 5.059576171402e-1 1.708633517881e-1 5.079487610912e-1 4.680629160874e-2 3.270147996122e-2 1.685575749416e-3 3.432438239570e-2 4.792793058589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020492927808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000572100456e-1 5.052379044402e-1 4.674316157477e-1 7.608449801038e-1 4.607469994992e-1 5.005781258654e-1 1.819641820183e-1 4.797320954214e-1 4.952130594685e-2 3.492665578825e-2 5.760500991860e-3 2.835037263469e-2 4.534097930500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993560497747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775489229584e-1 5.181504735987e-1 4.359571636947e-1 7.519381283267e-1 4.567989889192e-1 5.119372759050e-1 1.817318637091e-1 4.950510897907e-1 4.702787422242e-2 3.591406430790e-2 3.385506636671e-3 3.095213373137e-2 4.716701194602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017771634846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998121515991e-1 5.053678326785e-1 4.537850963035e-1 7.495130356841e-1 4.844256952838e-1 5.064570975806e-1 1.923527706423e-1 4.649779631716e-1 4.748886859485e-2 3.311098625081e-2 7.492222731242e-3 2.728166188231e-2 4.570625244337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997022354891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015032665002e-1 5.799206563782e-1 3.875610731277e-1 6.096725422463e-1 3.958611054783e-1 5.097922329215e-1 2.922132196848e-1 5.388833104395e-1 6.081214141347e-2 6.540340476461e-2 5.186365979929e-2 5.325430314898e-2 5.028143898786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014866724819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945459859169e-1 5.100130349848e-1 4.624562341598e-1 7.500128524793e-1 4.644309348728e-1 5.016687682516e-1 1.876354066490e-1 4.819777087472e-1 4.790905116414e-2 3.381124087926e-2 6.671510893139e-3 2.727080092534e-2 4.646319489544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983943958608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934764863614e-1 5.839860714743e-1 4.079115232016e-1 5.767142825642e-1 3.982564523176e-1 5.041469181087e-1 2.919308650566e-1 5.479440351080e-1 5.435626680761e-2 5.349135362991e-2 6.266944930198e-2 6.204841098580e-2 4.701184369045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995630721425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056271546400e-1 5.780373140209e-1 4.138725657995e-1 5.916577481933e-1 3.958034410197e-1 5.028274726149e-1 2.912960703775e-1 5.382263669911e-1 5.578543900797e-2 5.705810944492e-2 6.054552250711e-2 5.719192278559e-2 4.770159402206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017939675174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019196728907e-1 5.036052705261e-1 4.614915112372e-1 7.502646397899e-1 4.867463621471e-1 4.980471017788e-1 1.938519857617e-1 4.618421868615e-1 4.697831073736e-2 3.171934108697e-2 8.627648042511e-3 2.757022527131e-2 4.527541904261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993831627476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831428579838e-1 5.164148723859e-1 4.505334592032e-1 7.569689067378e-1 4.442874646255e-1 5.008506888845e-1 1.746551472878e-1 5.063853545091e-1 4.716385055255e-2 3.123067812129e-2 2.790425124196e-3 3.232132340764e-2 4.708659865270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993400419422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794015882615e-1 5.178284630005e-1 4.379310191405e-1 7.524789621446e-1 4.513976776203e-1 5.065414645512e-1 1.809708145197e-1 5.032788170242e-1 4.605541749446e-2 3.290344141243e-2 3.275100715439e-3 3.284487450301e-2 4.849277903399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994864079403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815496014970e-1 5.177155829827e-1 4.422909163229e-1 7.529237632243e-1 4.548947462079e-1 5.027773272711e-1 1.775052212381e-1 5.015219301948e-1 4.575973168270e-2 3.316668825616e-2 3.272458078034e-3 3.272094349782e-2 4.876516894972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994586546441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798643632844e-1 5.177735391257e-1 4.495490522293e-1 7.556588107132e-1 4.447036241148e-1 5.053636112432e-1 1.764916726609e-1 5.010080214994e-1 4.812159793122e-2 3.365029970662e-2 2.689380272498e-3 3.321204666215e-2 4.650052699776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994348710413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837576109024e-1 5.159491818523e-1 4.503342114982e-1 7.606087715921e-1 4.456023732108e-1 4.974434658925e-1 1.726627546805e-1 5.067654356061e-1 4.655512440574e-2 3.199448761852e-2 2.379900528809e-3 3.263992503376e-2 4.765546759139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995552164269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820970968251e-1 5.167655914620e-1 4.452902606866e-1 7.603487836080e-1 4.493821807969e-1 5.062235367206e-1 1.721521598900e-1 5.024100351985e-1 4.749937874760e-2 3.228290042329e-2 1.869165208974e-3 3.208963457444e-2 4.714144012735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994848170844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809259590360e-1 5.168174514886e-1 4.493838750840e-1 7.579816041713e-1 4.470500171878e-1 5.021220092070e-1 1.762422169614e-1 5.010790428254e-1 4.769750248037e-2 3.291044008366e-2 2.423131197386e-3 3.359319000558e-2 4.662173111581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018511711199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991384692194e-1 5.072594070938e-1 4.777953613270e-1 7.577855223907e-1 4.508395300358e-1 4.673840291652e-1 1.829570185146e-1 5.134892516527e-1 4.543768444751e-2 2.542643354099e-2 5.477341841257e-3 3.652273423884e-2 4.899892773087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997101628868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784408922517e-1 5.184397661127e-1 4.453199856538e-1 7.543390425611e-1 4.480430638806e-1 5.062649887835e-1 1.788305964754e-1 5.028291084655e-1 4.816347611790e-2 3.349101315098e-2 2.710744392930e-3 3.372016551726e-2 4.650878550452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995639539404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816512822974e-1 5.166752532462e-1 4.500028151624e-1 7.592832072811e-1 4.434091692773e-1 5.022914952610e-1 1.750296194464e-1 5.035055015623e-1 4.800550061809e-2 3.374449525607e-2 2.391263743103e-3 3.306201367674e-2 4.658792257562e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019572560482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991087235553e-1 5.069451570110e-1 4.504945768397e-1 7.606807758515e-1 4.815368594819e-1 5.022106470657e-1 1.825898908388e-1 4.745929804504e-1 4.742470409700e-2 3.359510805035e-2 5.675608012012e-3 2.777737984535e-2 4.694014938258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993420597624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977822022160e-1 5.838426455710e-1 3.914502500677e-1 5.879119405312e-1 4.073406526948e-1 5.384403770266e-1 2.908460533211e-1 5.123499294004e-1 4.937371966514e-2 6.257252178761e-2 6.005271139199e-2 5.658799340830e-2 5.486960054226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996681595792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759871994602e-1 5.193063624529e-1 4.496111640997e-1 7.568998344165e-1 4.430711601395e-1 4.993145422053e-1 1.806919504135e-1 5.056917301291e-1 4.754158485529e-2 3.379281555872e-2 2.560875046096e-3 3.514900125590e-2 4.706337575961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008252899918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883227075312e-1 5.140531809859e-1 4.689365395855e-1 7.571632531921e-1 4.421039116052e-1 4.724361933482e-1 1.815814876596e-1 5.220050820877e-1 4.594519286894e-2 2.560918531627e-2 5.456564930181e-3 3.538289465850e-2 4.925670614809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974223395667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935147871455e-1 5.880571589032e-1 3.939269748647e-1 5.808472622994e-1 3.853295298579e-1 5.472347351656e-1 2.807053968822e-1 5.267447192126e-1 5.042099327067e-2 5.664097340189e-2 6.184063209693e-2 5.731689981602e-2 5.164333275007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036464130978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158260595067e-1 4.977908138136e-1 4.744809202607e-1 7.718360216831e-1 4.715139328120e-1 4.703706533178e-1 1.798125785180e-1 4.948613964281e-1 4.627222350867e-2 2.684796723362e-2 8.884859113160e-3 2.948475628439e-2 4.848194849840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020792623371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959303969025e-1 5.086307047997e-1 4.480669086148e-1 7.696165398085e-1 4.678589911117e-1 5.003241335919e-1 1.745496851675e-1 4.903449129224e-1 4.728455359857e-2 3.614335605047e-2 4.807037325187e-3 2.933599953212e-2 4.789940394596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006125958786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829524611730e-1 5.139624634603e-1 4.441895439073e-1 7.740595310952e-1 4.535377520752e-1 4.998174789265e-1 1.718974275971e-1 4.997968688525e-1 4.662860475388e-2 3.433893670761e-2 1.628707667661e-3 3.562502127995e-2 4.769116128968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999942024667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795026605615e-1 5.165994413963e-1 4.475790474465e-1 7.533809661558e-1 4.547147241657e-1 4.983823312326e-1 1.823679166369e-1 4.994894237358e-1 4.666014864293e-2 3.513234518410e-2 2.888059501849e-3 3.576554784358e-2 4.747941216351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992686636131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779046071170e-1 5.195052528636e-1 4.462091337710e-1 7.516207795937e-1 4.441713289758e-1 5.083000080067e-1 1.790175126995e-1 5.002970214080e-1 4.914663477350e-2 3.377010879794e-2 2.476017683847e-3 3.415750579309e-2 4.611072464711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984913179023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897034172427e-1 5.868084544856e-1 3.843809576185e-1 5.897619614711e-1 3.936570453323e-1 5.470597598779e-1 2.900193155287e-1 5.208140079199e-1 5.022809080179e-2 6.207742726510e-2 5.971680867253e-2 5.569231551968e-2 5.499361728731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980783723619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950597738767e-1 5.855649553052e-1 3.950781089567e-1 5.812669463918e-1 3.917133916465e-1 5.435150545544e-1 2.887036448917e-1 5.203044331253e-1 5.050383428054e-2 5.789068726103e-2 6.351269888694e-2 5.608678499363e-2 5.158340944852e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014157918891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935875132397e-1 5.106964822156e-1 4.763295977268e-1 7.592901846468e-1 4.469805919387e-1 4.658513179503e-1 1.829245681555e-1 5.176651226032e-1 4.587647245682e-2 2.514445153592e-2 5.909490895991e-3 3.521838982315e-2 4.868373570201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996535926016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806324243009e-1 5.171646805759e-1 4.479358002084e-1 7.557415184854e-1 4.479413427551e-1 5.030329661011e-1 1.777789012231e-1 5.025397790801e-1 4.780568506864e-2 3.312339255534e-2 2.505948964407e-3 3.370297516356e-2 4.663051153440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997323591903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790609382283e-1 5.186346982070e-1 4.413708776977e-1 7.567478140172e-1 4.446041881579e-1 5.079778533239e-1 1.762301282238e-1 5.087954052872e-1 4.717639567697e-2 3.294827058964e-2 2.048696875325e-3 3.336774463350e-2 4.836058098508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011515437293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918823181802e-1 5.107177624377e-1 4.433862263387e-1 7.532909648214e-1 4.743229883449e-1 5.106138364313e-1 1.849805210938e-1 4.812185357577e-1 4.768284869152e-2 3.319485923835e-2 5.697827264877e-3 2.769757159045e-2 4.682917710197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995058961432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802642785898e-1 5.177859517873e-1 4.503277752860e-1 7.549741040839e-1 4.412337161910e-1 5.060073750579e-1 1.764971423553e-1 5.037251580109e-1 4.834384138414e-2 3.341687664776e-2 2.665796529486e-3 3.333303111996e-2 4.648391438838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994274186664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836474135171e-1 5.167805922264e-1 4.422514051074e-1 7.502166093679e-1 4.568882277044e-1 5.012052719326e-1 1.800165286343e-1 5.000574576052e-1 4.543411554694e-2 3.290296216375e-2 3.852748113709e-3 3.245064312492e-2 4.857021161977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976611393473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941950220792e-1 5.862952799674e-1 4.315302451058e-1 5.483469252113e-1 3.878183560565e-1 4.961147075686e-1 2.968488962287e-1 5.583534230487e-1 5.001265538750e-2 4.346659084925e-2 7.251900964391e-2 6.454638921235e-2 4.656389311388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017895531368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927391306021e-1 5.120963055455e-1 4.660976892373e-1 7.555048849782e-1 4.695395041300e-1 4.963862874496e-1 1.841883857916e-1 4.797534308266e-1 4.747224943768e-2 3.225742686103e-2 7.242601333066e-3 2.778006235533e-2 4.683757282021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998475250729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776077464384e-1 5.193630774753e-1 4.462079145168e-1 7.588945149939e-1 4.444299017721e-1 5.050273377412e-1 1.757237396755e-1 5.070136853182e-1 4.769042836854e-2 3.420686435920e-2 2.109362636715e-3 3.263616728709e-2 4.756451014569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002010739660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819485265898e-1 5.152322200712e-1 4.534234190810e-1 7.613289745847e-1 4.431276529258e-1 4.997441784039e-1 1.799601854136e-1 5.028418344325e-1 4.770072231893e-2 3.415378222003e-2 3.211369919194e-3 3.311225849598e-2 4.622561520387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995408669171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791724737029e-1 5.175645518845e-1 4.428214865352e-1 7.535801086259e-1 4.538444090374e-1 5.055524758646e-1 1.804096755721e-1 4.970490681610e-1 4.733060521478e-2 3.519355193632e-2 3.312505720673e-3 3.269067544982e-2 4.688708146555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019969284272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963303700138e-1 5.069674264771e-1 4.637068682803e-1 7.702980720009e-1 4.507877159049e-1 5.025394421597e-1 1.776061356769e-1 4.884194691981e-1 4.958414707173e-2 3.340841629048e-2 5.492889860215e-3 2.899940454235e-2 4.582892679594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002145425226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830645056429e-1 5.160018617741e-1 4.532293734148e-1 7.632530445849e-1 4.409447127324e-1 5.063678136076e-1 1.715695788218e-1 5.017736825465e-1 4.949795932804e-2 3.669430247376e-2 1.683335011024e-3 3.262285238670e-2 4.544240290186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997398374711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764594742830e-1 5.192798648516e-1 4.488427513080e-1 7.562254947903e-1 4.480602165453e-1 4.991630733784e-1 1.776420843773e-1 5.064015831983e-1 4.666578878734e-2 3.502217092709e-2 2.870296113207e-3 3.300620766609e-2 4.775936848548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016030082389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922938185339e-1 5.107179159904e-1 4.467987842510e-1 7.579286469754e-1 4.790413672278e-1 5.077383433450e-1 1.828191040025e-1 4.771221826701e-1 4.774265658783e-2 3.387597072736e-2 5.853381796547e-3 2.703716669839e-2 4.706074358218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999259846653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815321039220e-1 5.170321637525e-1 4.454228236416e-1 7.635613740188e-1 4.500478159588e-1 5.016458047363e-1 1.733958995698e-1 5.030855975051e-1 4.671732112245e-2 3.346174850143e-2 1.878981826153e-3 3.341467656478e-2 4.806353553284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997918515634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829723846192e-1 5.154019220255e-1 4.432846494456e-1 7.635334864429e-1 4.518716090979e-1 5.029569840407e-1 1.730589314222e-1 5.025026016576e-1 4.668054524515e-2 3.300729087671e-2 2.270402810431e-3 3.298360302386e-2 4.739410492595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997922819650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808254619409e-1 5.168992199281e-1 4.471176980534e-1 7.547138474359e-1 4.429898543055e-1 5.034009755470e-1 1.799758629106e-1 5.082275133371e-1 4.746833665252e-2 3.170474033612e-2 2.965373621627e-3 3.449640768275e-2 4.713752789812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987461570745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929925327688e-1 5.858287276679e-1 3.968496699665e-1 5.942251495210e-1 3.825426338453e-1 5.408342994426e-1 2.878130640576e-1 5.238157103188e-1 5.143171874346e-2 5.880479922851e-2 5.780766852811e-2 6.038569746350e-2 5.412989919319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974612895728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941619179417e-1 5.865252290330e-1 3.788418848452e-1 5.791206090559e-1 4.016595130227e-1 5.516958866309e-1 2.839224610996e-1 5.220213870923e-1 4.837604920346e-2 6.099743897445e-2 6.393646023288e-2 5.068325549169e-2 5.267080310407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014802065141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920123325965e-1 5.102652217330e-1 4.617099718496e-1 7.685649685750e-1 4.489339996955e-1 4.803095488432e-1 1.758064217502e-1 5.163732844199e-1 4.644689490796e-2 2.646492279838e-2 4.140734836360e-3 3.433195755726e-2 4.944180557757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996168724573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764842268726e-1 5.190559558307e-1 4.519364095730e-1 7.520201237702e-1 4.426760697888e-1 4.987611935234e-1 1.806706336539e-1 5.079517954475e-1 4.737477583621e-2 3.481170110590e-2 2.882715185295e-3 3.459371352286e-2 4.694941046309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022006533210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996165417737e-1 5.064302511959e-1 4.618751073460e-1 7.656256358225e-1 4.571353133164e-1 4.800320470427e-1 1.766861077307e-1 5.110147574600e-1 4.624712140546e-2 2.668889550202e-2 3.826322237849e-3 3.693070131607e-2 4.989773106073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016041090065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964292217505e-1 5.085517990051e-1 4.424922281032e-1 7.660794159921e-1 4.681396703326e-1 5.110659628736e-1 1.758543766765e-1 4.851421284372e-1 4.883688323701e-2 3.350346532113e-2 3.529979818924e-3 2.937843707887e-2 4.703752143804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997953840543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792557983312e-1 5.175159574021e-1 4.500718354069e-1 7.619034386732e-1 4.402024972508e-1 5.048380615636e-1 1.759923580680e-1 5.042466171901e-1 4.849795084229e-2 3.431638874493e-2 2.173518028492e-3 3.283195176962e-2 4.610746727165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997738317311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787141944572e-1 5.179814076545e-1 4.405651934844e-1 7.626685918931e-1 4.477259498567e-1 5.054337199902e-1 1.724521423149e-1 5.082300499788e-1 4.683176333377e-2 3.464420249561e-2 1.686697448508e-3 3.268310653420e-2 4.812129786955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985396168353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867962369590e-1 5.865286755795e-1 4.003326013617e-1 5.879832107118e-1 3.842802545975e-1 5.361650623701e-1 2.973852372764e-1 5.208487288769e-1 5.165058480094e-2 5.988382030587e-2 5.949842179698e-2 5.989386423547e-2 5.414946948116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013928426766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964355838350e-1 5.078805578082e-1 4.508526700948e-1 7.543787805226e-1 4.667730348760e-1 5.031282433713e-1 1.842508016827e-1 4.875091165903e-1 4.752184295378e-2 3.304264151260e-2 5.195037906620e-3 2.942480009427e-2 4.753531551750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992676822629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771071486256e-1 5.196165228343e-1 4.423735574551e-1 7.539591406986e-1 4.444297421341e-1 5.082302257900e-1 1.782012549077e-1 5.054786583974e-1 4.803288777516e-2 3.328491093232e-2 2.531537724991e-3 3.265778546989e-2 4.677344988359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993123004777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765733518864e-1 5.187807513214e-1 4.507314256813e-1 7.532612727880e-1 4.360226070081e-1 5.015979837872e-1 1.807523855083e-1 5.120892334250e-1 4.786863678815e-2 3.240564223751e-2 2.769842383587e-3 3.346140352213e-2 4.680846843989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017526784301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974151681226e-1 5.075145545246e-1 4.466299740233e-1 7.538574737080e-1 4.808937673332e-1 5.067152428236e-1 1.879839427637e-1 4.752254818143e-1 4.720599274979e-2 3.368517862683e-2 6.913684839648e-3 2.658717814415e-2 4.689914482731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977740605917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891601986772e-1 5.867090559801e-1 3.831740145345e-1 5.702241407408e-1 4.086029370368e-1 5.481199999997e-1 2.970525524621e-1 5.149944527182e-1 4.855120322413e-2 6.140089544712e-2 6.617964987806e-2 5.177897600373e-2 5.179252921470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014979094276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929521756260e-1 5.103820930703e-1 4.639034392076e-1 7.601251396569e-1 4.457914976284e-1 4.814601902170e-1 1.791339436749e-1 5.191048925621e-1 4.653010200894e-2 2.634134433124e-2 4.775771756419e-3 3.559551838556e-2 4.888298615047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997269517225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792944282989e-1 5.184130862266e-1 4.428105579273e-1 7.562712463097e-1 4.419066133534e-1 5.070726370214e-1 1.792511096110e-1 5.057816189947e-1 4.819043000525e-2 3.325859065768e-2 2.835701379154e-3 3.501530574334e-2 4.716819169709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994254752343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788838645105e-1 5.184269482680e-1 4.450429728435e-1 7.597434125262e-1 4.484766173682e-1 5.062079611583e-1 1.729361664312e-1 5.032327993446e-1 4.740953135486e-2 3.228938262192e-2 1.993386117184e-3 3.246527297627e-2 4.714643682188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999735017028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819930793523e-1 5.164977103251e-1 4.512933285144e-1 7.559156760313e-1 4.477872607638e-1 4.982309440637e-1 1.801755700816e-1 5.043361553552e-1 4.660342841132e-2 3.231506408655e-2 3.328947084609e-3 3.353742309019e-2 4.772042986833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999359420345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827062581427e-1 5.155853538863e-1 4.547648605746e-1 7.545031288504e-1 4.437019800925e-1 4.946850782320e-1 1.808947152596e-1 5.071146888025e-1 4.717404873861e-2 3.211131473563e-2 3.953029912756e-3 3.513988582581e-2 4.702507729103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017585833044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991061265056e-1 5.059618302684e-1 4.881390252186e-1 7.448468364648e-1 4.500200826615e-1 4.559944320840e-1 1.956644949428e-1 5.165217450712e-1 4.483634940684e-2 2.443137997873e-2 8.160019829945e-3 3.612349858278e-2 4.778001202916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992347183128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803482272487e-1 5.178541323194e-1 4.409430159046e-1 7.511594892442e-1 4.488873657325e-1 5.030900075528e-1 1.787453175130e-1 5.064894889484e-1 4.592768705474e-2 3.263194309649e-2 2.786113440997e-3 3.440237660951e-2 4.908201846310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995497968489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813603673550e-1 5.172593650605e-1 4.502904246446e-1 7.607664613903e-1 4.438309964919e-1 5.022990918293e-1 1.721779718416e-1 5.058599218740e-1 4.760947539717e-2 3.185625012238e-2 2.235456824696e-3 3.301133515289e-2 4.694085050458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997805608029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835337293408e-1 5.150071365483e-1 4.549349571386e-1 7.559430254810e-1 4.484560621773e-1 4.963659719991e-1 1.799678914642e-1 5.003897167838e-1 4.739201786425e-2 3.138679811369e-2 3.973991469532e-3 3.429306956911e-2 4.616124007911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997155557762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831793474716e-1 5.158493505975e-1 4.487214147312e-1 7.555866687713e-1 4.472362952736e-1 4.995609431654e-1 1.793668957703e-1 5.056163618336e-1 4.681810400386e-2 3.093183749152e-2 3.873279394919e-3 3.324073458301e-2 4.717432467439e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998559904247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215664596906e0 4.001211395021e-1 1.177350616897e0 1.140390752528e0 1.871768873686e0 1.399645536344e-1 7.535850787735e-2 -6.979294999607e-2 5.291435579325e-3 1.666135784732e-2 1.256300391663e-2 9.571591844971e-3 3.646424024485e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994743111512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218588781452e0 3.982405059123e-1 1.696894438158e0 1.130075446428e0 1.355758851395e0 -1.551513425464e-2 7.413274914435e-2 8.918462860689e-2 4.039184941702e-3 1.117302315750e-2 1.259267502319e-2 1.472235511386e-2 4.855606432999e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980924077885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197253618941e0 4.107489568600e-1 1.696280598988e0 1.127391412562e0 1.339160069670e0 -1.145347734816e-2 7.654060291057e-2 9.715567127156e-2 3.905353479572e-3 1.142668970012e-2 1.287100519615e-2 1.505306718855e-2 4.590508465420e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992013664664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206104969952e0 4.053888877182e-1 1.162713248533e0 1.141666271739e0 1.873957953189e0 1.455123270215e-1 7.702815108245e-2 -6.831878776149e-2 5.066975461229e-3 1.727805120162e-2 1.245341287344e-2 9.779632577872e-3 3.382571076344e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995871890798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227205753871e0 3.940124336645e-1 1.696008655592e0 1.136113937215e0 1.347775811337e0 -1.510262753801e-2 7.522087374300e-2 8.763678782707e-2 3.978769361993e-3 1.108748417244e-2 1.249883859343e-2 1.468849124354e-2 4.746681715405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988915449935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208446555538e0 4.038083945543e-1 1.692218941012e0 1.129159682810e0 1.348619625867e0 -1.169583539672e-2 7.585596671984e-2 9.461651258548e-2 4.180871851753e-3 1.123513698010e-2 1.283791041919e-2 1.480339222282e-2 4.828294771489e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997141152807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230504202727e0 3.926358549235e-1 1.171387866855e0 1.144353183640e0 1.867143993535e0 1.388263523141e-1 7.321043957796e-2 -6.773054158685e-2 5.080651665169e-3 1.612707965955e-2 1.271939415803e-2 9.020905705683e-3 3.861769632709e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990463486496e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213320510071e0 4.033390725859e-1 1.660878132079e0 1.125456479983e0 1.387476459378e0 -4.708635375396e-3 7.687405783527e-2 7.984383298101e-2 3.786461582478e-3 1.145767767407e-2 1.254050662826e-2 1.541164347116e-2 4.787287601823e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949801428342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157191208812e0 4.325862644810e-1 1.119007833670e0 1.113754419830e0 1.840205836146e0 1.916594702598e-1 8.808592523487e-2 -4.450925832186e-2 5.375364700269e-3 1.743248963919e-2 1.521494720437e-2 9.559820760962e-3 4.237105924299e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983666162508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203107673772e0 4.083410204806e-1 1.666795864833e0 1.130167289576e0 1.361754256657e0 -3.991837815161e-3 7.908551515559e-2 8.983794305098e-2 4.089884132314e-3 1.138954996777e-2 1.252950107221e-2 1.550797311803e-2 5.051528508147e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982418875984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207150831879e0 4.063031317184e-1 1.678263867895e0 1.120455716443e0 1.369718337352e0 -7.986726795572e-3 7.639028896786e-2 8.481002710741e-2 3.835036995590e-3 1.137851947321e-2 1.250701801291e-2 1.505968082284e-2 4.533146112233e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980686336089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199279260839e0 4.095851694087e-1 1.705533935157e0 1.115632728641e0 1.332382038547e0 -1.158008036926e-2 7.871605207451e-2 1.025284028909e-1 4.176981777719e-3 1.124980650434e-2 1.317623140290e-2 1.505971079117e-2 4.946098424516e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970926222573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188631721332e0 4.166558971994e-1 1.675060159518e0 1.117988186053e0 1.346877813111e0 -3.790720720405e-3 7.931767600008e-2 1.016705140647e-1 4.051637622913e-3 1.159010873267e-2 1.306023404411e-2 1.515618637818e-2 4.656809239164e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965885464999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176337799778e0 4.226444303749e-1 1.677421895654e0 1.113628751732e0 1.337590653840e0 -5.263198648896e-4 8.073861003036e-2 1.088783898975e-1 4.046828529696e-3 1.153059990041e-2 1.367570732492e-2 1.516748338298e-2 4.750634419015e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003642943513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236435328115e0 3.892076736303e-1 1.692964674257e0 1.149427136999e0 1.358207951039e0 -1.751328873738e-2 7.022956269817e-2 7.849637528023e-2 3.892200706023e-3 1.097522471305e-2 1.213598127648e-2 1.439299606230e-2 4.791127474395e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977370994461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197873859075e0 4.101858207871e-1 1.151754522606e0 1.127328418356e0 1.852301175646e0 1.618462182188e-1 8.087581025187e-2 -5.410343089623e-2 5.331904061068e-3 1.691285051961e-2 1.367569780011e-2 9.233478043396e-3 4.154669991006e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986037747909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211636416426e0 4.026912472583e-1 1.172304313980e0 1.130667042190e0 1.854373468044e0 1.519515177606e-1 7.557378367487e-2 -6.129070876505e-2 5.285865133747e-3 1.642503146907e-2 1.322560306215e-2 9.202967654613e-3 3.991200020885e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962569893482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170689004372e0 4.252568455319e-1 1.667831070189e0 1.127285557473e0 1.324813069535e0 3.738101426673e-3 8.124421740301e-2 1.120286101620e-1 4.276226348424e-3 1.162429890707e-2 1.372787746818e-2 1.517848744675e-2 4.876527219497e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.203875545991e-2" y3="-9.319739949889e-3" z3="1.725114321104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189897867684e0" y3="6.978057210041e-1" z3="-1.213929489264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155774645121e0" y3="2.144793075269e0" z3="-3.755307489936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.296215524458e-2" y3="2.894420675649e0" z3="2.467863319984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517249545950e0" y3="1.932341987967e-4" z3="4.917276956660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270583691051e0" y3="6.816797911765e-1" z3="-2.494429212501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276669573250e0" y3="2.198077418906e0" z3="-1.906264360153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516887689172e0" y3="2.873144929939e0" z3="1.168698581045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953007003948e0" y3="2.110353536590e-2" z3="1.588211383506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711324807721e0" y3="7.243088112156e-1" z3="-4.156605018185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688125091523e0" y3="2.147268982818e0" z3="-4.681922092867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910616513062e0" y3="2.895494149212e0" z3="-2.388292047359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379324731168e0" y3="-1.241220809057e-2" z3="-4.015266124364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184551848963e0" y3="6.919308567354e-1" z3="-1.331774243213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217109471892e0" y3="2.144834122297e0" z3="-3.609031888682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403514452423e0" y3="2.875295146754e0" z3="4.752021410764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881513539673e0" y3="-1.514994566064e-2" z3="1.356715610243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651820025067e0" y3="6.866705695575e-1" z3="-2.064317763558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662311931811e0" y3="2.189879501764e0" z3="-6.688421084648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866377074137e0" y3="2.856090957618e0" z3="3.890252514565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230347198299e1" y3="-7.121277064452e-3" z3="2.345785798799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106662703110e1" y3="7.032172339790e-1" z3="2.432157514237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106695509056e1" y3="2.141875407408e0" z3="3.662203778842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227688566320e1" y3="2.865225997914e0" z3="3.816742382452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471792485310e1" y3="1.812345861030e-2" z3="-5.110982314663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351595949998e1" y3="6.953787457856e-1" z3="1.029518581506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346943104378e1" y3="2.150850217156e0" z3="-7.249626723992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474019301315e1" y3="2.905943094855e0" z3="-1.608644942840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724117706722e1" y3="-2.554598306992e-2" z3="-3.774537885589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593319238896e1" y3="7.415069190178e-1" z3="-4.232116574000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599093907015e1" y3="2.171581901129e0" z3="-1.709031282306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719090737467e1" y3="2.839612859407e0" z3="-1.043520718562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969380078121e1" y3="2.847808234607e-2" z3="-2.603331900483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846617404958e1" y3="7.421467828761e-1" z3="-1.827189842215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842384224977e1" y3="2.119225451680e0" z3="-1.861321273355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965845922691e1" y3="2.883543232517e0" z3="-3.139127166035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396488704653e-2" y3="4.243561181567e0" z3="3.158915781439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235973085873e0" y3="4.954687402945e0" z3="3.538072218236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229719896889e0" y3="6.380395705973e0" z3="5.316659170639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.084239051596e-4" y3="7.091730545433e0" z3="5.748887095265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496032598159e0" y3="4.273839854695e0" z3="3.475028777739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255946485301e0" y3="4.975662277963e0" z3="4.554292674631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245346181205e0" y3="6.373815193787e0" z3="5.461871240076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478492550451e0" y3="7.110244770099e0" z3="4.207870058263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937193531763e0" y3="4.287253196388e0" z3="1.814545287089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721618801645e0" y3="4.977788839472e0" z3="3.679534047101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731672175690e0" y3="6.401109391784e0" z3="3.446517053023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928249155531e0" y3="7.071091503539e0" z3="9.768327067628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388773006818e0" y3="4.239348242366e0" z3="2.708866824435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152589501661e0" y3="4.961656350850e0" z3="2.528254616031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165095165651e0" y3="6.383717513418e0" z3="1.939537750426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389487989687e0" y3="7.051902581996e0" z3="1.057882081125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845882010899e0" y3="4.257749197245e0" z3="5.560519024697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613310410433e0" y3="4.956657505950e0" z3="4.546847834281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609221167382e0" y3="6.363159511565e0" z3="3.335950980725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849597399904e0" y3="7.053920162313e0" z3="2.923985873855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229642812150e1" y3="4.259451012277e0" z3="5.231150113915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107366064246e1" y3="4.972492153712e0" z3="6.272865637729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105739668202e1" y3="6.393325146606e0" z3="5.048417182359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230484459119e1" y3="7.120131371294e0" z3="4.228143593723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475243811319e1" y3="4.308856692311e0" z3="2.258860652978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354405509046e1" y3="4.986657724304e0" z3="4.495716229224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354284982704e1" y3="6.399129315372e0" z3="5.000858344344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477299658593e1" y3="7.100677239785e0" z3="3.886782766997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721796521658e1" y3="4.271257223276e0" z3="4.070702285999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598378774821e1" y3="4.991237238286e0" z3="1.769228349432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597671839303e1" y3="6.390275266446e0" z3="2.557641130223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718877200507e1" y3="7.132521084143e0" z3="-3.314266914701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967704374370e1" y3="4.272720652017e0" z3="1.272326824910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843513390625e1" y3="4.937474683090e0" z3="1.428137048423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848591637329e1" y3="6.385426310184e0" z3="2.353524678034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968959896860e1" y3="7.106001215843e0" z3="3.827909753881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.470802484464e-2" y3="8.490834231225e0" z3="4.171889858968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223348940823e0" y3="9.221827001066e0" z3="3.868916115231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224566781915e0" y3="1.065571343756e1" z3="2.612211057627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.994041016422e-2" y3="1.137868289568e1" z3="5.035867869480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456034178945e0" y3="8.476936740119e0" z3="2.256167702821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201754765072e0" y3="9.165496239383e0" z3="2.521286397364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217152628482e0" y3="1.063732935291e1" z3="-2.148324445617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489266387185e0" y3="1.135961109899e1" z3="-3.644245824447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897176648693e0" y3="8.455230995671e0" z3="-3.640085139637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629097285005e0" y3="9.202655911300e0" z3="-2.477579717871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685654439866e0" y3="1.065615517763e1" z3="-5.407275763190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914631892968e0" y3="1.133948031487e1" z3="7.333440875569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414604021036e0" y3="8.469036999988e0" z3="-2.439512548931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156287990517e0" y3="9.229048863007e0" z3="-4.231142801578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152155543295e0" y3="1.064837002762e1" z3="-4.702393786390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360750701242e0" y3="1.131733018296e1" z3="1.302604372315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837915070918e0" y3="8.449881511563e0" z3="-1.461293376689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620071117156e0" y3="9.220924020688e0" z3="2.849308236291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612580859452e0" y3="1.059336487396e1" z3="9.281900524918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857942116432e0" y3="1.131138715800e1" z3="1.241116945375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232431480257e1" y3="8.454466206378e0" z3="6.409694993319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111374576697e1" y3="9.189197578275e0" z3="-2.909710029944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357867324e1" y3="1.064164235365e1" z3="-5.211538428399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228676562645e1" y3="1.134529954110e1" z3="2.108755020015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479717593174e1" y3="8.500996200078e0" z3="1.437585102180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356265250633e1" y3="9.126249871741e0" z3="-2.265226027366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354367357378e1" y3="1.068684655189e1" z3="-2.978980436074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477978381882e1" y3="1.138202905563e1" z3="-1.965032122096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721615005119e1" y3="8.561109905883e0" z3="2.257942410517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862899755e1" y3="9.241668883712e0" z3="1.264495714253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599363073863e1" y3="1.066894561388e1" z3="3.355545508672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723020807242e1" y3="1.134445811199e1" z3="1.301638984269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966438691363e1" y3="8.512970339466e0" z3="3.986240860490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842939076581e1" y3="9.233552484091e0" z3="3.231740387080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843228469160e1" y3="1.065892678677e1" z3="3.055425700776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967703002278e1" y3="1.136663983638e1" z3="2.998324941829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.011771339457e-3" y3="1.276017660357e1" z3="-2.791168079345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202722693969e0" y3="1.350335915853e1" z3="1.457130241950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225826650797e0" y3="1.491219536806e1" z3="7.952997234529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.073805182519e-2" y3="1.564990988487e1" z3="-2.987414377496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491910881673e0" y3="1.275573773274e1" z3="3.018430094579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254354713697e0" y3="1.345519292352e1" z3="-3.019026524050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274900449261e0" y3="1.493476247502e1" z3="-3.448594378164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486851134448e0" y3="1.563300615430e1" z3="9.726981478289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911355444619e0" y3="1.275121967811e1" z3="2.483502304806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689165817802e0" y3="1.346749069662e1" z3="1.858054997494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680610372308e0" y3="1.490593076217e1" z3="2.392510212345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912250708305e0" y3="1.560454398409e1" z3="3.461995719714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370488811177e0" y3="1.273719329413e1" z3="2.996307547202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146097557413e0" y3="1.345509475152e1" z3="3.412802978158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150540535398e0" y3="1.487474917402e1" z3="3.520142872594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378851473720e0" y3="1.555003360477e1" z3="2.458908218077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847141695695e0" y3="1.272170459930e1" z3="2.176991831275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598702339409e0" y3="1.344034053958e1" z3="2.768120694770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582288602162e0" y3="1.484511352201e1" z3="2.092586617915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807790545796e0" y3="1.557546194572e1" z3="-1.434832463803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229532696100e1" y3="1.273766714152e1" z3="2.356085079369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106586450210e1" y3="1.341234295961e1" z3="2.209105684826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109257723273e1" y3="1.483294189734e1" z3="-8.763442073535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233404870902e1" y3="1.556630160851e1" z3="6.678429468212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473381760059e1" y3="1.277985066010e1" z3="1.522365694867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352969273034e1" y3="1.346679761943e1" z3="2.472542055669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352463582997e1" y3="1.490296728378e1" z3="2.307634827471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477238624563e1" y3="1.563631310367e1" z3="3.034883911132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726152680295e1" y3="1.278692736990e1" z3="-6.596988924561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597164675818e1" y3="1.353352464113e1" z3="-2.500108572229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599844174577e1" y3="1.494941121765e1" z3="3.224405014109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722032255816e1" y3="1.563117379313e1" z3="3.956766376098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968711353997e1" y3="1.279143260981e1" z3="2.762553098478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848219200461e1" y3="1.351328705988e1" z3="2.546502687706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846462888740e1" y3="1.490993230039e1" z3="3.411265721254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969303546556e1" y3="1.562118350198e1" z3="2.941893126737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.930283956507e-5" y3="1.711059678330e1" z3="-6.780962338471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231800818147e0" y3="1.778048624958e1" z3="3.273514281316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217476627373e0" y3="1.919274198754e1" z3="3.283933804553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.125300178580e-2" y3="1.988433297758e1" z3="2.389242513778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473328168797e0" y3="1.703378703290e1" z3="2.689845587978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267600373056e0" y3="1.777911673198e1" z3="2.027592808333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264453127356e0" y3="1.916365372931e1" z3="2.795357410401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505588979743e0" y3="1.987599463530e1" z3="2.687879522332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902161693295e0" y3="1.700859662475e1" z3="3.326342127191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705024923081e0" y3="1.773677310267e1" z3="3.851239718750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718029128429e0" y3="1.916517075214e1" z3="3.197878407863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945299173183e0" y3="1.988258870108e1" z3="1.989604947694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397724082511e0" y3="1.698103306189e1" z3="-7.731948896086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119415034926e0" y3="1.773247826878e1" z3="-1.090593245326e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161431300453e0" y3="1.917974598486e1" z3="1.692242635067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382704509122e0" y3="1.985490460949e1" z3="1.061510607077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846411374407e0" y3="1.703203754016e1" z3="5.380172876599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639984347683e0" y3="1.773491213485e1" z3="9.787759885914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628560536472e0" y3="1.913338645895e1" z3="1.202212599200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858951109743e0" y3="1.983529850117e1" z3="1.597348195128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229824437396e1" y3="1.698936062933e1" z3="-2.397473908025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105728979172e1" y3="1.772045129724e1" z3="1.212179924819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108083937591e1" y3="1.912354648476e1" z3="1.264600034038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237187924e1" y3="1.985063403385e1" z3="1.439764852674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479197105115e1" y3="1.703364363164e1" z3="2.264142978015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358214613096e1" y3="1.774460041515e1" z3="-1.651040947204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354368413158e1" y3="1.918284882229e1" z3="5.966011260555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475505781663e1" y3="1.987915070219e1" z3="3.252563104342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722541068855e1" y3="1.705017031950e1" z3="4.358282745451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599885091443e1" y3="1.775140147660e1" z3="3.130751534261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600465358732e1" y3="1.916475753078e1" z3="1.055947010804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721569950416e1" y3="1.984314915678e1" z3="3.914998313871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968666007123e1" y3="1.705975794469e1" z3="3.787536308323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845271781280e1" y3="1.776690462052e1" z3="4.283329771117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844467112707e1" y3="1.917455347081e1" z3="2.677520251675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967174099958e1" y3="1.989661581968e1" z3="2.136175202077e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354182484999e-1" y3="1.654840113440e1" z3="-1.428610267642e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677766381106e0" y3="1.730793096473e1" z3="-1.297540807629e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301180446973e1" y3="1.735531685426e1" z3="-1.456360749158e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.370776406066e0" y3="1.417098028145e1" z3="-1.576462177039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042798103826e1" y3="1.513291841479e1" z3="-1.379577755919e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663003621185e1" y3="1.324328921909e1" z3="-1.298675747819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148481503579e0" y3="9.743883721373e0" z3="-1.351552963083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906287724029e0" y3="8.832086058437e0" z3="-1.591208443649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354688393918e1" y3="9.861057999328e0" z3="-1.471917333232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091079588165e0" y3="8.703632883409e0" z3="-1.544116622429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043718562385e1" y3="8.686080302505e0" z3="-1.474947155881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789014099488e1" y3="6.793405503771e0" z3="-1.263604330798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776043891846e0" y3="2.633576503841e0" z3="-1.589555002774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537883967921e0" y3="2.637099270955e0" z3="-1.532885716349e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394216242791e1" y3="2.618551547205e0" z3="-1.376165222196e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.281058793612e0" y3="1.470117270227e0" z3="-1.461409330456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778144955135e0" y3="1.522093327835e0" z3="-1.380231324855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656590384485e1" y3="2.574243288965e-1" z3="-1.630894552105e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.012,-.0093,.0173;-1.1899,.6978,-.1214;-1.1558,2.1448,-.3755;.033,2.8944,.0247;2.5172,.0002,.0492;1.2706,.6817,-.2494;1.2767,2.1981,-.1906;2.5169,2.8731,.1169;4.953,.0211,.0159;3.7113,.7243,-.0416;3.6881,2.1473,-.0468;4.9106,2.8955,-.2388;7.3793,-.0124,-.0402;6.1846,.6919,-.1332;6.2171,2.1448,-.3609;7.4035,2.8753,.0475;9.8815,-.0151,.1357;8.6518,.6867,-.2064;8.6623,2.1899,-.0669;9.8664,2.8561,.389;12.3035,-.0071,.2346;11.0666,.7032,.2432;11.067,2.1419,.3662;12.2769,2.8652,.3817;14.7179,.0181,-.0511;13.516,.6954,.103;13.4694,2.1509,-.0725;14.7402,2.9059,-.1609;17.2412,-.0255,-.3775;15.9332,.7415,-.4232;15.9909,2.1716,-.1709;17.1909,2.8396,-.1044;19.6938,.0285,-.026;18.4662,.7421,-.1827;18.4238,2.1192,-.1861;19.6585,2.8835,-.3139;.014,4.2436,.3159;-1.236,4.9547,.3538;-1.2297,6.3804,.5317;.0006,7.0917,.5749;2.496,4.2738,.3475;1.2559,4.9757,.4554;1.2453,6.3738,.5462;2.4785,7.1102,.4208;4.9372,4.2873,.1815;3.7216,4.9778,.368;3.7317,6.4011,.3447;4.9282,7.0711,.0977;7.3888,4.2393,.2709;6.1526,4.9617,.2528;6.1651,6.3837,.194;7.3895,7.0519,.1058;9.8459,4.2577,.5561;8.6133,4.9567,.4547;8.6092,6.3632,.3336;9.8496,7.0539,.2924;12.2964,4.2595,.5231;11.0737,4.9725,.6273;11.0574,6.3933,.5048;12.3048,7.1201,.4228;14.7524,4.3089,.2259;13.5441,4.9867,.4496;13.5428,6.3991,.5001;14.773,7.1007,.3887;17.218,4.2713,.0407;15.9838,4.9912,.1769;15.9767,6.3903,.2558;17.1888,7.1325,-.0331;19.677,4.2727,.1272;18.4351,4.9375,.1428;18.4859,6.3854,.0024;19.6896,7.106,.3828;-.0247,8.4908,.4172;-1.2233,9.2218,.3869;-1.2246,10.6557,.2612;-.0199,11.3787,.0504;2.456,8.4769,.2256;1.2018,9.1655,.0252;1.2172,10.6373,-.2148;2.4893,11.3596,-.0364;4.8972,8.4552,-.364;3.6291,9.2027,-.2478;3.6857,10.6562,-.0541;4.9146,11.3395,.0733;7.4146,8.469,-.244;6.1563,9.229,-.4231;6.1522,10.6484,-.047;7.3608,11.3173,.1303;9.8379,8.4499,-.1461;8.6201,9.2209,.0285;8.6126,10.5934,.0928;9.8579,11.3114,.1241;12.3243,8.4545,.0641;11.1137,9.1892,-.291;11.0836,10.6416,-.0521;12.2868,11.3453,.0211;14.7972,8.501,.1438;13.5627,9.1262,-.2265;13.5437,10.6868,-.2979;14.7798,11.382,-.0197;17.2162,8.5611,.2258;15.9886,9.2417,.1264;15.9936,10.6689,.0336;17.2302,11.3445,.1302;19.6644,8.513,.3986;18.4294,9.2336,.3232;18.4323,10.6589,.3055;19.677,11.3666,.2998;-.007,12.7602,-.0279;-1.2027,13.5034,.1457;-1.2258,14.9122,.0795;-.0207,15.6499,-.2987;2.4919,12.7557,.0302;1.2544,13.4552,-.3019;1.2749,14.9348,-.3449;2.4869,15.633,.0973;4.9114,12.7512,.2484;3.6892,13.4675,.1858;3.6806,14.9059,.2393;4.9123,15.6045,.3462;7.3705,12.7372,.2996;6.1461,13.4551,.3413;6.1505,14.8747,.352;7.3789,15.55,.2459;9.8471,12.7217,.2177;8.5987,13.4403,.2768;8.5823,14.8451,.2093;9.8078,15.5755,-.1435;12.2953,12.7377,.2356;11.0659,13.4123,.2209;11.0926,14.8329,-.0876;12.334,15.5663,.0668;14.7338,12.7799,.1522;13.5297,13.4668,.2473;13.5246,14.903,.2308;14.7724,15.6363,.3035;17.2615,12.7869,-.066;15.9716,13.5335,-.025;15.9984,14.9494,.3224;17.2203,15.6312,.3957;19.6871,12.7914,.2763;18.4822,13.5133,.2547;18.4646,14.9099,.3411;19.693,15.6212,.2942;0,17.1106,-.0678;-1.2318,17.7805,.3274;-1.2175,19.1927,.3284;.0213,19.8843,.2389;2.4733,17.0338,.269;1.2676,17.7791,.2028;1.2645,19.1637,.2795;2.5056,19.876,.2688;4.9022,17.0086,.3326;3.705,17.7368,.3851;3.718,19.1652,.3198;4.9453,19.8826,.199;7.3977,16.981,-.0773;6.1194,17.7325,-.0011;6.1614,19.1797,.1692;7.3827,19.8549,.1062;9.8464,17.032,.0538;8.64,17.7349,.0979;8.6286,19.1334,.1202;9.859,19.8353,.1597;12.2982,16.9894,-.2397;11.0573,17.7205,.0121;11.0808,19.1235,.1265;12.3124,19.8506,.144;14.792,17.0336,.2264;13.5821,17.7446,-.1651;13.5437,19.1828,.0597;14.7551,19.8792,.0325;17.2254,17.0502,.4358;15.9989,17.7514,.3131;16.0047,19.1648,.1056;17.2157,19.8431,.0391;19.6867,17.0598,.3788;18.4527,17.7669,.4283;18.4447,19.1746,.2678;19.6717,19.8966,.2136;-.1354,16.5484,-1.4286;6.6778,17.3079,-1.2975;13.0118,17.3553,-1.4564;1.3708,14.171,-1.5765;10.428,15.1329,-1.3796;16.63,13.2433,-1.2987;1.1485,9.7439,-1.3516;6.9063,8.8321,-1.5912;13.5469,9.8611,-1.4719;4.0911,8.7036,-1.5441;10.4372,8.6861,-1.4749;17.8901,6.7934,-1.2636;-1.776,2.6336,-1.5896;5.5379,2.6371,-1.5329;13.9422,2.6186,-1.3762;1.2811,1.4701,-1.4614;8.7781,1.5221,-1.3802;16.5659,.2574,-1.6309;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="178">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.203875545991e-2" y3="-9.319739949889e-3" z3="1.725114321104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189897867684e0" y3="6.978057210041e-1" z3="-1.213929489264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155774645121e0" y3="2.144793075269e0" z3="-3.755307489936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.296215524458e-2" y3="2.894420675649e0" z3="2.467863319984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517249545950e0" y3="1.932341987967e-4" z3="4.917276956660e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270583691051e0" y3="6.816797911765e-1" z3="-2.494429212501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276669573250e0" y3="2.198077418906e0" z3="-1.906264360153e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516887689172e0" y3="2.873144929939e0" z3="1.168698581045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953007003948e0" y3="2.110353536590e-2" z3="1.588211383506e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711324807721e0" y3="7.243088112156e-1" z3="-4.156605018185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688125091523e0" y3="2.147268982818e0" z3="-4.681922092867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910616513062e0" y3="2.895494149212e0" z3="-2.388292047359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379324731168e0" y3="-1.241220809057e-2" z3="-4.015266124364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184551848963e0" y3="6.919308567354e-1" z3="-1.331774243213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217109471892e0" y3="2.144834122297e0" z3="-3.609031888682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403514452423e0" y3="2.875295146754e0" z3="4.752021410764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881513539673e0" y3="-1.514994566064e-2" z3="1.356715610243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651820025067e0" y3="6.866705695575e-1" z3="-2.064317763558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662311931811e0" y3="2.189879501764e0" z3="-6.688421084648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866377074137e0" y3="2.856090957618e0" z3="3.890252514565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230347198299e1" y3="-7.121277064452e-3" z3="2.345785798799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106662703110e1" y3="7.032172339790e-1" z3="2.432157514237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106695509056e1" y3="2.141875407408e0" z3="3.662203778842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227688566320e1" y3="2.865225997914e0" z3="3.816742382452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471792485310e1" y3="1.812345861030e-2" z3="-5.110982314663e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351595949998e1" y3="6.953787457856e-1" z3="1.029518581506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346943104378e1" y3="2.150850217156e0" z3="-7.249626723992e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474019301315e1" y3="2.905943094855e0" z3="-1.608644942840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724117706722e1" y3="-2.554598306992e-2" z3="-3.774537885589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593319238896e1" y3="7.415069190178e-1" z3="-4.232116574000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599093907015e1" y3="2.171581901129e0" z3="-1.709031282306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719090737467e1" y3="2.839612859407e0" z3="-1.043520718562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969380078121e1" y3="2.847808234607e-2" z3="-2.603331900483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846617404958e1" y3="7.421467828761e-1" z3="-1.827189842215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842384224977e1" y3="2.119225451680e0" z3="-1.861321273355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965845922691e1" y3="2.883543232517e0" z3="-3.139127166035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396488704653e-2" y3="4.243561181567e0" z3="3.158915781439e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235973085873e0" y3="4.954687402945e0" z3="3.538072218236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229719896889e0" y3="6.380395705973e0" z3="5.316659170639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.084239051596e-4" y3="7.091730545433e0" z3="5.748887095265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496032598159e0" y3="4.273839854695e0" z3="3.475028777739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255946485301e0" y3="4.975662277963e0" z3="4.554292674631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245346181205e0" y3="6.373815193787e0" z3="5.461871240076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478492550451e0" y3="7.110244770099e0" z3="4.207870058263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937193531763e0" y3="4.287253196388e0" z3="1.814545287089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721618801645e0" y3="4.977788839472e0" z3="3.679534047101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731672175690e0" y3="6.401109391784e0" z3="3.446517053023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928249155531e0" y3="7.071091503539e0" z3="9.768327067628e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388773006818e0" y3="4.239348242366e0" z3="2.708866824435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152589501661e0" y3="4.961656350850e0" z3="2.528254616031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165095165651e0" y3="6.383717513418e0" z3="1.939537750426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389487989687e0" y3="7.051902581996e0" z3="1.057882081125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845882010899e0" y3="4.257749197245e0" z3="5.560519024697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613310410433e0" y3="4.956657505950e0" z3="4.546847834281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609221167382e0" y3="6.363159511565e0" z3="3.335950980725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849597399904e0" y3="7.053920162313e0" z3="2.923985873855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229642812150e1" y3="4.259451012277e0" z3="5.231150113915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107366064246e1" y3="4.972492153712e0" z3="6.272865637729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105739668202e1" y3="6.393325146606e0" z3="5.048417182359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230484459119e1" y3="7.120131371294e0" z3="4.228143593723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475243811319e1" y3="4.308856692311e0" z3="2.258860652978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354405509046e1" y3="4.986657724304e0" z3="4.495716229224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354284982704e1" y3="6.399129315372e0" z3="5.000858344344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477299658593e1" y3="7.100677239785e0" z3="3.886782766997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721796521658e1" y3="4.271257223276e0" z3="4.070702285999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598378774821e1" y3="4.991237238286e0" z3="1.769228349432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597671839303e1" y3="6.390275266446e0" z3="2.557641130223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718877200507e1" y3="7.132521084143e0" z3="-3.314266914701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967704374370e1" y3="4.272720652017e0" z3="1.272326824910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843513390625e1" y3="4.937474683090e0" z3="1.428137048423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848591637329e1" y3="6.385426310184e0" z3="2.353524678034e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968959896860e1" y3="7.106001215843e0" z3="3.827909753881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.470802484464e-2" y3="8.490834231225e0" z3="4.171889858968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223348940823e0" y3="9.221827001066e0" z3="3.868916115231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224566781915e0" y3="1.065571343756e1" z3="2.612211057627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.994041016422e-2" y3="1.137868289568e1" z3="5.035867869480e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456034178945e0" y3="8.476936740119e0" z3="2.256167702821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201754765072e0" y3="9.165496239383e0" z3="2.521286397364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217152628482e0" y3="1.063732935291e1" z3="-2.148324445617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489266387185e0" y3="1.135961109899e1" z3="-3.644245824447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897176648693e0" y3="8.455230995671e0" z3="-3.640085139637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629097285005e0" y3="9.202655911300e0" z3="-2.477579717871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685654439866e0" y3="1.065615517763e1" z3="-5.407275763190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914631892968e0" y3="1.133948031487e1" z3="7.333440875569e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414604021036e0" y3="8.469036999988e0" z3="-2.439512548931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156287990517e0" y3="9.229048863007e0" z3="-4.231142801578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152155543295e0" y3="1.064837002762e1" z3="-4.702393786390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360750701242e0" y3="1.131733018296e1" z3="1.302604372315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837915070918e0" y3="8.449881511563e0" z3="-1.461293376689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620071117156e0" y3="9.220924020688e0" z3="2.849308236291e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612580859452e0" y3="1.059336487396e1" z3="9.281900524918e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857942116432e0" y3="1.131138715800e1" z3="1.241116945375e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232431480257e1" y3="8.454466206378e0" z3="6.409694993319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111374576697e1" y3="9.189197578275e0" z3="-2.909710029944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357867324e1" y3="1.064164235365e1" z3="-5.211538428399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228676562645e1" y3="1.134529954110e1" z3="2.108755020015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479717593174e1" y3="8.500996200078e0" z3="1.437585102180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356265250633e1" y3="9.126249871741e0" z3="-2.265226027366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354367357378e1" y3="1.068684655189e1" z3="-2.978980436074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477978381882e1" y3="1.138202905563e1" z3="-1.965032122096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721615005119e1" y3="8.561109905883e0" z3="2.257942410517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862899755e1" y3="9.241668883712e0" z3="1.264495714253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599363073863e1" y3="1.066894561388e1" z3="3.355545508672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723020807242e1" y3="1.134445811199e1" z3="1.301638984269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966438691363e1" y3="8.512970339466e0" z3="3.986240860490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842939076581e1" y3="9.233552484091e0" z3="3.231740387080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843228469160e1" y3="1.065892678677e1" z3="3.055425700776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967703002278e1" y3="1.136663983638e1" z3="2.998324941829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.011771339457e-3" y3="1.276017660357e1" z3="-2.791168079345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202722693969e0" y3="1.350335915853e1" z3="1.457130241950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225826650797e0" y3="1.491219536806e1" z3="7.952997234529e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.073805182519e-2" y3="1.564990988487e1" z3="-2.987414377496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491910881673e0" y3="1.275573773274e1" z3="3.018430094579e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254354713697e0" y3="1.345519292352e1" z3="-3.019026524050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274900449261e0" y3="1.493476247502e1" z3="-3.448594378164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486851134448e0" y3="1.563300615430e1" z3="9.726981478289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911355444619e0" y3="1.275121967811e1" z3="2.483502304806e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689165817802e0" y3="1.346749069662e1" z3="1.858054997494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680610372308e0" y3="1.490593076217e1" z3="2.392510212345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912250708305e0" y3="1.560454398409e1" z3="3.461995719714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370488811177e0" y3="1.273719329413e1" z3="2.996307547202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146097557413e0" y3="1.345509475152e1" z3="3.412802978158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150540535398e0" y3="1.487474917402e1" z3="3.520142872594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378851473720e0" y3="1.555003360477e1" z3="2.458908218077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847141695695e0" y3="1.272170459930e1" z3="2.176991831275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598702339409e0" y3="1.344034053958e1" z3="2.768120694770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582288602162e0" y3="1.484511352201e1" z3="2.092586617915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807790545796e0" y3="1.557546194572e1" z3="-1.434832463803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229532696100e1" y3="1.273766714152e1" z3="2.356085079369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106586450210e1" y3="1.341234295961e1" z3="2.209105684826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109257723273e1" y3="1.483294189734e1" z3="-8.763442073535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233404870902e1" y3="1.556630160851e1" z3="6.678429468212e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473381760059e1" y3="1.277985066010e1" z3="1.522365694867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352969273034e1" y3="1.346679761943e1" z3="2.472542055669e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352463582997e1" y3="1.490296728378e1" z3="2.307634827471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477238624563e1" y3="1.563631310367e1" z3="3.034883911132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726152680295e1" y3="1.278692736990e1" z3="-6.596988924561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597164675818e1" y3="1.353352464113e1" z3="-2.500108572229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599844174577e1" y3="1.494941121765e1" z3="3.224405014109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722032255816e1" y3="1.563117379313e1" z3="3.956766376098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968711353997e1" y3="1.279143260981e1" z3="2.762553098478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848219200461e1" y3="1.351328705988e1" z3="2.546502687706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846462888740e1" y3="1.490993230039e1" z3="3.411265721254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969303546556e1" y3="1.562118350198e1" z3="2.941893126737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-3.930283956507e-5" y3="1.711059678330e1" z3="-6.780962338471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231800818147e0" y3="1.778048624958e1" z3="3.273514281316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217476627373e0" y3="1.919274198754e1" z3="3.283933804553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.125300178580e-2" y3="1.988433297758e1" z3="2.389242513778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473328168797e0" y3="1.703378703290e1" z3="2.689845587978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267600373056e0" y3="1.777911673198e1" z3="2.027592808333e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264453127356e0" y3="1.916365372931e1" z3="2.795357410401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505588979743e0" y3="1.987599463530e1" z3="2.687879522332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902161693295e0" y3="1.700859662475e1" z3="3.326342127191e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705024923081e0" y3="1.773677310267e1" z3="3.851239718750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718029128429e0" y3="1.916517075214e1" z3="3.197878407863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945299173183e0" y3="1.988258870108e1" z3="1.989604947694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397724082511e0" y3="1.698103306189e1" z3="-7.731948896086e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119415034926e0" y3="1.773247826878e1" z3="-1.090593245326e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161431300453e0" y3="1.917974598486e1" z3="1.692242635067e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382704509122e0" y3="1.985490460949e1" z3="1.061510607077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846411374407e0" y3="1.703203754016e1" z3="5.380172876599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639984347683e0" y3="1.773491213485e1" z3="9.787759885914e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628560536472e0" y3="1.913338645895e1" z3="1.202212599200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858951109743e0" y3="1.983529850117e1" z3="1.597348195128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229824437396e1" y3="1.698936062933e1" z3="-2.397473908025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105728979172e1" y3="1.772045129724e1" z3="1.212179924819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108083937591e1" y3="1.912354648476e1" z3="1.264600034038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237187924e1" y3="1.985063403385e1" z3="1.439764852674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479197105115e1" y3="1.703364363164e1" z3="2.264142978015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358214613096e1" y3="1.774460041515e1" z3="-1.651040947204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354368413158e1" y3="1.918284882229e1" z3="5.966011260555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475505781663e1" y3="1.987915070219e1" z3="3.252563104342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722541068855e1" y3="1.705017031950e1" z3="4.358282745451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599885091443e1" y3="1.775140147660e1" z3="3.130751534261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600465358732e1" y3="1.916475753078e1" z3="1.055947010804e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721569950416e1" y3="1.984314915678e1" z3="3.914998313871e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968666007123e1" y3="1.705975794469e1" z3="3.787536308323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845271781280e1" y3="1.776690462052e1" z3="4.283329771117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844467112707e1" y3="1.917455347081e1" z3="2.677520251675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967174099958e1" y3="1.989661581968e1" z3="2.136175202077e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354182484999e-1" y3="1.654840113440e1" z3="-1.428610267642e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677766381106e0" y3="1.730793096473e1" z3="-1.297540807629e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301180446973e1" y3="1.735531685426e1" z3="-1.456360749158e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.370776406066e0" y3="1.417098028145e1" z3="-1.576462177039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042798103826e1" y3="1.513291841479e1" z3="-1.379577755919e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663003621185e1" y3="1.324328921909e1" z3="-1.298675747819e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148481503579e0" y3="9.743883721373e0" z3="-1.351552963083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906287724029e0" y3="8.832086058437e0" z3="-1.591208443649e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354688393918e1" y3="9.861057999328e0" z3="-1.471917333232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091079588165e0" y3="8.703632883409e0" z3="-1.544116622429e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043718562385e1" y3="8.686080302505e0" z3="-1.474947155881e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789014099488e1" y3="6.793405503771e0" z3="-1.263604330798e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776043891846e0" y3="2.633576503841e0" z3="-1.589555002774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537883967921e0" y3="2.637099270955e0" z3="-1.532885716349e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394216242791e1" y3="2.618551547205e0" z3="-1.376165222196e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.281058793612e0" y3="1.470117270227e0" z3="-1.461409330456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778144955135e0" y3="1.522093327835e0" z3="-1.380231324855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656590384485e1" y3="2.574243288965e-1" z3="-1.630894552105e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.012,-.0093,.0173;-1.1899,.6978,-.1214;-1.1558,2.1448,-.3755;.033,2.8944,.0247;2.5172,.0002,.0492;1.2706,.6817,-.2494;1.2767,2.1981,-.1906;2.5169,2.8731,.1169;4.953,.0211,.0159;3.7113,.7243,-.0416;3.6881,2.1473,-.0468;4.9106,2.8955,-.2388;7.3793,-.0124,-.0402;6.1846,.6919,-.1332;6.2171,2.1448,-.3609;7.4035,2.8753,.0475;9.8815,-.0151,.1357;8.6518,.6867,-.2064;8.6623,2.1899,-.0669;9.8664,2.8561,.389;12.3035,-.0071,.2346;11.0666,.7032,.2432;11.067,2.1419,.3662;12.2769,2.8652,.3817;14.7179,.0181,-.0511;13.516,.6954,.103;13.4694,2.1509,-.0725;14.7402,2.9059,-.1609;17.2412,-.0255,-.3775;15.9332,.7415,-.4232;15.9909,2.1716,-.1709;17.1909,2.8396,-.1044;19.6938,.0285,-.026;18.4662,.7421,-.1827;18.4238,2.1192,-.1861;19.6585,2.8835,-.3139;.014,4.2436,.3159;-1.236,4.9547,.3538;-1.2297,6.3804,.5317;.0006,7.0917,.5749;2.496,4.2738,.3475;1.2559,4.9757,.4554;1.2453,6.3738,.5462;2.4785,7.1102,.4208;4.9372,4.2873,.1815;3.7216,4.9778,.368;3.7317,6.4011,.3447;4.9282,7.0711,.0977;7.3888,4.2393,.2709;6.1526,4.9617,.2528;6.1651,6.3837,.194;7.3895,7.0519,.1058;9.8459,4.2577,.5561;8.6133,4.9567,.4547;8.6092,6.3632,.3336;9.8496,7.0539,.2924;12.2964,4.2595,.5231;11.0737,4.9725,.6273;11.0574,6.3933,.5048;12.3048,7.1201,.4228;14.7524,4.3089,.2259;13.5441,4.9867,.4496;13.5428,6.3991,.5001;14.773,7.1007,.3887;17.218,4.2713,.0407;15.9838,4.9912,.1769;15.9767,6.3903,.2558;17.1888,7.1325,-.0331;19.677,4.2727,.1272;18.4351,4.9375,.1428;18.4859,6.3854,.0024;19.6896,7.106,.3828;-.0247,8.4908,.4172;-1.2233,9.2218,.3869;-1.2246,10.6557,.2612;-.0199,11.3787,.0504;2.456,8.4769,.2256;1.2018,9.1655,.0252;1.2172,10.6373,-.2148;2.4893,11.3596,-.0364;4.8972,8.4552,-.364;3.6291,9.2027,-.2478;3.6857,10.6562,-.0541;4.9146,11.3395,.0733;7.4146,8.469,-.244;6.1563,9.229,-.4231;6.1522,10.6484,-.047;7.3608,11.3173,.1303;9.8379,8.4499,-.1461;8.6201,9.2209,.0285;8.6126,10.5934,.0928;9.8579,11.3114,.1241;12.3243,8.4545,.0641;11.1137,9.1892,-.291;11.0836,10.6416,-.0521;12.2868,11.3453,.0211;14.7972,8.501,.1438;13.5627,9.1262,-.2265;13.5437,10.6868,-.2979;14.7798,11.382,-.0197;17.2162,8.5611,.2258;15.9886,9.2417,.1264;15.9936,10.6689,.0336;17.2302,11.3445,.1302;19.6644,8.513,.3986;18.4294,9.2336,.3232;18.4323,10.6589,.3055;19.677,11.3666,.2998;-.007,12.7602,-.0279;-1.2027,13.5034,.1457;-1.2258,14.9122,.0795;-.0207,15.6499,-.2987;2.4919,12.7557,.0302;1.2544,13.4552,-.3019;1.2749,14.9348,-.3449;2.4869,15.633,.0973;4.9114,12.7512,.2484;3.6892,13.4675,.1858;3.6806,14.9059,.2393;4.9123,15.6045,.3462;7.3705,12.7372,.2996;6.1461,13.4551,.3413;6.1505,14.8747,.352;7.3789,15.55,.2459;9.8471,12.7217,.2177;8.5987,13.4403,.2768;8.5823,14.8451,.2093;9.8078,15.5755,-.1435;12.2953,12.7377,.2356;11.0659,13.4123,.2209;11.0926,14.8329,-.0876;12.334,15.5663,.0668;14.7338,12.7799,.1522;13.5297,13.4668,.2473;13.5246,14.903,.2308;14.7724,15.6363,.3035;17.2615,12.7869,-.066;15.9716,13.5335,-.025;15.9984,14.9494,.3224;17.2203,15.6312,.3957;19.6871,12.7914,.2763;18.4822,13.5133,.2547;18.4646,14.9099,.3411;19.693,15.6212,.2942;0,17.1106,-.0678;-1.2318,17.7805,.3274;-1.2175,19.1927,.3284;.0213,19.8843,.2389;2.4733,17.0338,.269;1.2676,17.7791,.2028;1.2645,19.1637,.2795;2.5056,19.876,.2688;4.9022,17.0086,.3326;3.705,17.7368,.3851;3.718,19.1652,.3198;4.9453,19.8826,.199;7.3977,16.981,-.0773;6.1194,17.7325,-.0011;6.1614,19.1797,.1692;7.3827,19.8549,.1062;9.8464,17.032,.0538;8.64,17.7349,.0979;8.6286,19.1334,.1202;9.859,19.8353,.1597;12.2982,16.9894,-.2397;11.0573,17.7205,.0121;11.0808,19.1235,.1265;12.3124,19.8506,.144;14.792,17.0336,.2264;13.5821,17.7446,-.1651;13.5437,19.1828,.0597;14.7551,19.8792,.0325;17.2254,17.0502,.4358;15.9989,17.7514,.3131;16.0047,19.1648,.1056;17.2157,19.8431,.0391;19.6867,17.0598,.3788;18.4527,17.7669,.4283;18.4447,19.1746,.2678;19.6717,19.8966,.2136;-.1354,16.5484,-1.4286;6.6778,17.3079,-1.2975;13.0118,17.3553,-1.4564;1.3708,14.171,-1.5765;10.428,15.1329,-1.3796;16.63,13.2433,-1.2987;1.1485,9.7439,-1.3516;6.9063,8.8321,-1.5912;13.5469,9.8611,-1.4719;4.0911,8.7036,-1.5441;10.4372,8.6861,-1.4749;17.8901,6.7934,-1.2636;-1.776,2.6336,-1.5896;5.5379,2.6371,-1.5329;13.9422,2.6186,-1.3762;1.2811,1.4701,-1.4614;8.7781,1.5221,-1.3802;16.5659,.2574,-1.6309;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6264370</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5987485</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296893</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6480422</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6266609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0246030</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6267849</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6074861</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6293873</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6234384</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304826</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297355</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6284992</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299885</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6298001</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6290082</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298401</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297503</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6292803</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297403</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297959</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6295649</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297568</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.629504</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.085226536604e-2 1.138710788068e-2 -1.387571977035e-2 1.915895535807e-2 1.324751752613e-2 -6.117554661634e-3 5.110379377585e-2 -8.789019116885e-3 3.497147282937e-4 -1.788505989445e-2 -2.438878462544e-2 -1.837900486878e-2 -8.528713873039e-3 -5.839983003706e-3 -4.917867852474e-3 -1.167600252526e-2 2.974091242453e-2 -1.315146443474e-2 -5.233099926837e-4 -1.070180700750e-2 -5.970572729271e-3 -1.594827804973e-3 -9.583066230700e-3 2.290413780865e-3 -2.249073856534e-2 -1.953391354801e-2 1.761710378745e-2 1.874778818318e-2 2.495829807789e-3 3.062835275971e-4 1.725667641761e-3 2.251364472962e-2 1.115107135668e-3 1.456656472714e-2 1.275528230288e-2 -3.834250775886e-4 8.139440736667e-3 -3.154410238051e-3 1.656494406285e-2 -2.512045650305e-2 6.852868451401e-3 2.450022330617e-3 9.831011724832e-3 -1.332539107568e-2 -1.489190122730e-2 1.248459423313e-3 3.308021667013e-2 8.049767709388e-3 -8.612980763927e-3 -7.400799354340e-3 
3.896378186825e-3 1.840106438344e-2 9.685630950430e-3 -1.117586290593e-2 1.565299833759e-2 -2.274392859859e-2 -2.072131849546e-2 -5.395938561558e-4 3.532672546247e-3 1.104744057482e-3 -1.188487466987e-2 -2.734692559876e-2 9.089298026425e-3 1.133373245407e-2 1.837468931815e-2 -2.453664606078e-3 -4.332431945811e-3 3.272766282611e-3 1.088055854018e-4 -9.839692194404e-3 -2.395930691800e-3 3.166195187097e-3 6.787787043547e-3 -1.975573812466e-2 -1.603532212983e-2 1.206235613327e-2 5.804085864799e-2 -7.020849968991e-3 4.466550960369e-3 1.102517951229e-2 -8.970090812610e-3 -5.847584487708e-3 -1.562899025250e-2 -2.892289014383e-2 -2.335148221941e-2 -7.773751115544e-3 -6.714436804532e-3 1.592634689019e-2 -1.545331717059e-2 -1.529639872251e-2 1.198170213489e-2 4.222070504251e-3 -7.689349556537e-3 -7.162006309325e-4 4.528902290899e-4 1.699196730326e-2 -1.931486787257e-2 -1.400812428596e-2 1.040851606959e-2 6.271251537891e-3 -5.364688445265e-3 1.260195797415e-3 -3.734356142166e-3 2.449430067285e-2 -2.798443985302e-3 
-2.179692881436e-2 -2.077542031784e-2 -2.202661571516e-2 3.631102136732e-2 1.684679469813e-2 -9.841367870096e-3 -1.511531576708e-2 -5.586391023946e-3 -1.258136080785e-2 2.573141336560e-2 8.821157930328e-3 -1.545873146828e-2 -1.934728470111e-3 -1.935346233028e-2 -1.194560322721e-2 3.248381818321e-2 1.605196985039e-2 2.969331257381e-3 -2.248616426470e-2 -4.829108937022e-4 -5.104008556661e-3 -5.693795760201e-3 6.310643140254e-3 -1.303217695170e-2 -1.424388573313e-2 4.053534534932e-2 -1.891469767577e-2 -1.692584677519e-3 -2.784041461565e-2 1.266078401175e-2 -2.312606148374e-2 5.173873701104e-3 2.873640586345e-2 -1.905438634336e-2 -1.600007060168e-2 6.031402918713e-3 -9.288071655589e-3 -9.482097857985e-3 3.962356099670e-3 -1.655742213351e-3 -7.465964998258e-4 8.258996724182e-3 -3.384221520514e-2 3.835482296210e-3 -3.950022435390e-3 -1.925827494339e-2 -3.038186708842e-2 -1.472355296992e-2 2.712757121260e-2 1.893590173029e-3 -2.175023103624e-2 -1.818637071761e-2 -1.411881260508e-2 6.336945088857e-3 
1.415745619370e-2 -2.928133264261e-3 2.153669920669e-2 9.737035226143e-4 -8.464695753017e-4 -2.331453930798e-3 -1.389039373048e-2 -1.726553052919e-2 -8.234961711077e-3 2.443857433658e-2 -1.733414064521e-2 -5.640946149057e-3 1.786306502625e-2 3.540223352467e-3 5.938688254378e-3 4.774153913876e-4 1.571271784488e-2 8.988638520544e-3 1.014128102156e-2 -2.704654461285e-2 -1.278941900731e-2 1.258897026647e-2 1.671512857607e-2 6.460603132819e-3 -5.989525661596e-3 1.066420988864e-2 1.735386109149e-2 5.489670231238e-3 1.823893778768e-2 -1.397186179388e-2 -2.771593511618e-2 -1.115889499185e-2 -2.672912419837e-3 2.260190071420e-2 1.442616494239e-2 9.827797696310e-3 -1.112076690387e-2 -1.811695880575e-2 2.932440578371e-2 1.350202692167e-2 -2.071721948506e-2 7.521418550285e-3 6.071313916316e-3 -1.607725953430e-2 -1.223006962695e-2 2.599629630059e-2 1.994078257192e-2 6.065823343707e-3 -6.623770938103e-3 1.550091998810e-2 -3.120180328508e-3 5.335077031816e-3 2.046634190171e-3 1.955467118549e-2 -2.544420582911e-2 
-2.454256877848e-3 6.128244095651e-3 -5.802083176696e-4 -1.527054533212e-2 9.669200592087e-3 -1.772659865831e-2 -3.921649002515e-5 1.020069427829e-2 -3.116260813306e-3 2.476800688791e-2 4.749256367585e-3 -1.252232746518e-2 -1.286381208172e-2 6.264675309971e-3 1.046809383711e-3 -2.971048575580e-2 -2.912994824299e-2 8.164128756210e-4 2.670861354504e-2 -8.177950968501e-3 2.858203204259e-2 1.041202057825e-2 1.169855671782e-2 -2.824605900386e-2 5.859889669673e-3 1.243005650289e-2 -5.643797935748e-3 -7.558341205610e-3 2.069751289050e-2 1.838357289091e-2 -1.770129461404e-2 -1.530235448193e-2 8.379774048527e-3 -2.479116205054e-2 1.664029343342e-3 -1.548595060810e-2 6.364547145782e-3 5.935795801509e-3 1.822873866395e-2 2.374979500112e-2 8.156292952600e-3 -5.080065637405e-3 7.443906535777e-3 -1.568613088540e-3 -1.363027568998e-2 -2.186352663895e-3 1.844016260289e-2 2.760595819567e-2 -2.270618928774e-2 -6.219831129390e-3 1.943968314123e-2 -4.384744722917e-3 -1.210195307625e-2 3.410848869367e-3 2.926868254122e-3 
-9.548038345397e-3 -3.152761098350e-2 1.022348683681e-2 -1.300264120533e-2 -1.824812700958e-2 7.372148240845e-3 -6.993080795791e-3 1.186880528315e-3 1.072274190209e-2 -9.301526086493e-3 -2.941256468954e-2 -2.110188326259e-2 -1.724003874889e-2 2.000520355694e-2 1.404860701000e-2 -5.611976750623e-3 1.034877969436e-3 1.674545638860e-2 3.692275787080e-3 -4.354684360973e-3 -1.118970376394e-2 -6.892156418366e-3 -4.919991852404e-3 3.487087778889e-3 -2.344022569509e-5 5.368990358648e-3 -1.318543914072e-2 1.223674994571e-2 8.550361283922e-4 -1.151855488784e-2 2.428757416626e-2 1.180300853727e-2 2.491321588617e-2 1.178770745471e-3 -1.580810511072e-3 7.367917642064e-3 -1.315208099756e-2 4.488312052285e-3 8.791044741307e-3 7.735867231844e-3 8.657715574441e-3 -2.436261450190e-2 3.740860581569e-2 2.404416968048e-2 3.307238675058e-2 6.182002152880e-3 8.900276804330e-3 -9.272461411584e-3 2.481071105088e-2 1.191670728981e-2 1.613124453994e-2 2.967776210981e-2 -3.266410258457e-2 -4.475127698925e-3 1.118843301065e-2 
-2.426331894409e-2 -1.244913679752e-5 9.705863347289e-3 9.612628850647e-3 2.377560389941e-3 5.803497473145e-3 4.930219826019e-3 -4.813449035541e-4 9.795221138164e-3 -2.408630521551e-2 4.759078026083e-3 7.766852756302e-3 2.941228964650e-2 1.601847592210e-2 -2.967884134403e-3 1.082419915088e-2 -3.605130034479e-4 1.461723757106e-2 3.147060806984e-2 -7.092658809297e-3 1.315235491487e-2 2.659307415068e-4 -6.242035681014e-3 5.510415057275e-3 7.563592113484e-3 1.938858189676e-2 1.820698182499e-2 -1.811021353069e-2 5.590071759310e-3 -1.054168441444e-2 3.018877954831e-2 -1.333593113211e-2 -1.215813616486e-2 -1.132868737820e-2 -2.567647531322e-2 -2.605106503687e-2 -6.034782070236e-3 3.835938435275e-2 -1.022569733554e-2 1.723733403738e-2 -6.581824601049e-3 -1.363796441025e-2 -2.152957670753e-2 -5.383338829579e-3 -2.289357747202e-2 9.493343658620e-3 2.895770360295e-3 1.674481194647e-2 -2.921935304098e-3 1.062654293984e-2 -4.754881326914e-3 2.052140600904e-2 9.604044771944e-3 -1.736116998552e-2 -4.677311044035e-3 
-3.697314166519e-3 2.923344405626e-3 -1.884349046776e-2 4.431825017968e-2 1.544233272175e-3 2.581158838468e-2 -6.610047719350e-4 4.288418301385e-3 -3.577265455339e-3 1.359644147462e-2 -2.036911989631e-2 6.155301755922e-3 7.609464434606e-3 -2.739489620146e-2 -2.091515860664e-2 2.738194351580e-2 -1.150053672262e-3 -3.286495463381e-3 1.241659234746e-2 -4.886817157322e-3 1.484199395079e-3 3.456019576455e-3 2.522424074214e-2 1.393537279205e-2 3.892722450956e-3 -2.513322181469e-3 4.684785490645e-4 1.097777653590e-2 -1.169034943617e-3 -1.166976735467e-2 -2.729816907934e-2 -1.433568740672e-2 -2.845008578890e-2 2.306351291165e-2 -6.413746246788e-3 -1.190182944380e-2 -2.312935082825e-2 -4.845632257125e-3 4.676202537238e-3 1.879593279662e-3 6.054250257779e-3 -7.332248393078e-4 2.800354031806e-3 -6.387403438346e-3 -7.796020995445e-3 -1.107827219756e-2 -3.314904850740e-4 -2.144772859604e-3 1.672375507275e-2 -5.384452322503e-3 3.720056311458e-3 -1.014023454697e-2 4.509454640710e-3 1.202260828082e-2 7.698981733010e-3 
5.739814416895e-3 -2.104578677432e-3 4.851243495768e-4 1.647988834152e-2 -4.272591686750e-2 -2.206744452441e-2 1.122774635218e-2 -9.444468003948e-3 -6.058970125806e-3 -3.350572443922e-3 -2.052012776626e-2 -1.464518178114e-2 -2.160309589716e-2 -3.558296799166e-3 4.637590022830e-3 -9.253492969046e-4 -2.793296705943e-3 1.111825119768e-2 -4.454138328452e-3 -2.325036106781e-2 -2.445071813654e-2 5.929856910979e-3 1.198601271748e-3 -2.131345999630e-2 -4.680508757606e-3 -2.258361272699e-2 4.577166138875e-3 -1.701288869396e-2 2.554846897371e-2 1.744143399981e-2 5.547985398381e-3 -1.760420238275e-2 1.402976549684e-2 1.204396566307e-2 1.857154972522e-2 -1.620238528741e-2 5.586471346696e-3 2.120945909413e-2 1.115235226325e-2 -1.329203454406e-2 2.297735269305e-2 -2.504080376107e-2 7.434223117622e-4 -1.530368482825e-2 1.002170758858e-2 6.848236877148e-3 1.918750673857e-2 6.448411784664e-3 8.079716132469e-3 -2.234514034138e-2 6.511676183710e-3 1.587485886566e-2 7.525363553314e-3 -2.032580872066e-2 7.063324957376e-3 
1.693565066202e-2 1.849302690332e-2 3.799524954108e-2 -2.157397049574e-3 -7.271821913988e-4 -1.374155950515e-2 5.613567596468e-3 1.557103864959e-2 1.298214350141e-2 -2.010913421440e-2 -2.108725435800e-2 1.745956722109e-2 1.464975579580e-2 2.089168817736e-3 1.419230079889e-2 -1.222287415125e-3 -1.522887149838e-2 -1.418467256452e-2 2.575210245346e-3 1.596673996387e-2 2.681206000939e-3 -1.619368165783e-2 -8.047813001995e-3 1.496710264771e-2 3.951328955044e-3 2.295883447580e-2 -6.630855625092e-3 -1.415573120712e-2 -1.944314128594e-2 -6.104454460868e-3 2.055688962365e-2 -6.302322158275e-3 -4.606049864867e-3 -2.058418689505e-2 6.982408253101e-3 2.370644335140e-3 -3.214801431532e-3 1.266886795055e-2 1.604467832814e-2 3.229616975253e-4 -2.770064817444e-3 2.771644869579e-3 -1.841529039966e-2 -2.162402021383e-3 -2.733627220158e-3 1.635097997512e-2 -2.631766573336e-3 1.467371827116e-2 1.277229583052e-2 -5.956610109813e-3 -6.439066454564e-3 1.772126640155e-2 -1.343791689195e-2 8.267992433724e-3 -8.118511390160e-3 
8.022133757461e-3 8.385351275185e-3 1.080481150796e-2 -9.723029880141e-3 1.301356456638e-2 -7.971373040014e-3 -5.872885958399e-3 4.804054282767e-4 -4.014340898999e-4 -3.308575151069e-3 -1.019384948956e-2 -1.325686575238e-2 1.166840856791e-3 6.226162160573e-3 -1.912744028850e-2 -2.175127231819e-4 -9.498934454318e-3 5.917671055888e-3 -2.030573918994e-2 -9.775379380127e-3 -3.895868259766e-3 -8.525486564564e-4 -2.524965565867e-2 1.782527533564e-2 1.623378762523e-2 -3.491125905304e-2 2.493423391081e-2 2.547103133118e-2 2.053588470779e-2 -1.609409498085e-2 1.511876738900e-3 -2.284039678188e-2 1.509098029386e-2 1.941621473087e-2 2.515861378224e-3 3.316156335878e-3 2.244627853698e-2 -1.411023141618e-2 -1.356922088082e-2 5.218266178179e-4 5.486564194746e-3 1.417371754212e-3 -3.899277031042e-3 -9.095750925337e-3 -2.890499208553e-2 1.748067389007e-2 3.248263192358e-3 1.172682525242e-2 -1.536352705172e-2 -1.455343942548e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.029350935339e-2 1.285630667658e-1 -3.379114417591e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.804085864799e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.515554456145e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.804085864799e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016161190618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952362559391e-1 5.087279709369e-1 4.660234117755e-1 7.507796997331e-1 4.554173370690e-1 4.996275149677e-1 1.887822815145e-1 4.877714342030e-1 4.893600780485e-2 3.156606176636e-2 6.631359010975e-3 3.116941146106e-2 4.549244443634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022467149340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029531761891e-1 5.035933154062e-1 4.687105142523e-1 7.634620719050e-1 4.576979938099e-1 4.726662511450e-1 1.832235642016e-1 5.077808763248e-1 4.624495840469e-2 2.651984005808e-2 5.709189721759e-3 3.506668248996e-2 4.883871543170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988818210860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902539171439e-1 5.855578160633e-1 3.930776880840e-1 5.793714961332e-1 4.016726994557e-1 5.354797234736e-1 3.054218923845e-1 5.092450787028e-1 4.951217296125e-2 6.435123355896e-2 6.205186645003e-2 5.671427397078e-2 5.610835247795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033266529163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160865250736e-1 4.986525669315e-1 4.707129273026e-1 7.516792637148e-1 4.933661909639e-1 4.929602033048e-1 1.957074553472e-1 4.550246474808e-1 4.796196512938e-2 2.823373188046e-2 1.252875995475e-2 2.579929984142e-2 4.455299223823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013011512432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946157195064e-1 5.090061050180e-1 4.548653468502e-1 7.568569035947e-1 4.578688850568e-1 5.021580027116e-1 1.891919986005e-1 4.877600382288e-1 4.762535946886e-2 3.057694650923e-2 6.532811180595e-3 2.946224972985e-2 4.649114597616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996598869578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001934046635e-1 5.811736533480e-1 4.031483470185e-1 5.930910555855e-1 3.969113922943e-1 4.876130883722e-1 2.932062555228e-1 5.563479858604e-1 5.639337649047e-2 5.583172669792e-2 6.032483531431e-2 6.266208148392e-2 4.970166692625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984381498166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975170063188e-1 5.836412008202e-1 3.974118463794e-1 5.836624815709e-1 3.881970798576e-1 4.992273284540e-1 2.879490265604e-1 5.640647947669e-1 5.344459946191e-2 5.013370930221e-2 6.462362191285e-2 6.434190414830e-2 5.016689861209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017075205603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907581623609e-1 5.102640211279e-1 4.581443971320e-1 7.586755399321e-1 4.597768053623e-1 4.965349908477e-1 1.920643124870e-1 4.869203855039e-1 4.762344325309e-2 3.151900983469e-2 7.101265280131e-3 3.073807877736e-2 4.695479370421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989250005005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798200763301e-1 5.178637093932e-1 4.565163909292e-1 7.510579285203e-1 4.326454986519e-1 4.963085403775e-1 1.812188660932e-1 5.113340258450e-1 4.711872503550e-2 3.066514462504e-2 3.799137595866e-3 3.420718804824e-2 4.669477355962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998817832276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758898305066e-1 5.203737538790e-1 4.435799838828e-1 7.526229387177e-1 4.532904807047e-1 5.034789300202e-1 1.799352341329e-1 5.017987648207e-1 4.662106362667e-2 3.504736322953e-2 3.429493275073e-3 3.425459687681e-2 4.849539860365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008999844696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953148668558e-1 5.097372869698e-1 4.286911966126e-1 7.467407032955e-1 4.727863971676e-1 5.158292837156e-1 1.892381453162e-1 4.848520043700e-1 4.652223636994e-2 3.482502365223e-2 6.635001344249e-3 2.880363432954e-2 4.902406469686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974590047363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922514639171e-1 5.841483494529e-1 4.063488765002e-1 5.718815324988e-1 3.824006263871e-1 5.394580889596e-1 2.980486881791e-1 5.218798752743e-1 4.952337935819e-2 5.708328558589e-2 6.773649939120e-2 5.301779298519e-2 5.081158887315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019523693981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975373895892e-1 5.065801017903e-1 4.612734914086e-1 7.690152994923e-1 4.518424377477e-1 4.998040101026e-1 1.796011953454e-1 4.920951283937e-1 4.832240695580e-2 3.194794464635e-2 4.176562909232e-3 3.041478877729e-2 4.691293682219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019554946465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997356241864e-1 5.056261923879e-1 4.662535062347e-1 7.587337047572e-1 4.604418252744e-1 4.748533521926e-1 1.840389810392e-1 5.078669001534e-1 4.534026948558e-2 2.705901836297e-2 5.202469915589e-3 3.568892349711e-2 4.871417897813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996086056732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925352444138e-1 5.827921335067e-1 3.941045252079e-1 5.933678941675e-1 4.084113511855e-1 5.336253477565e-1 3.039941141046e-1 4.984688494903e-1 5.047664635772e-2 6.327760187506e-2 5.984460182861e-2 5.815625062259e-2 5.703149621575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033737096780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143616647072e-1 4.988378662367e-1 4.668982708117e-1 7.572976692953e-1 4.792380762389e-1 4.962590186842e-1 1.960009031767e-1 4.644370139638e-1 4.781456322121e-2 2.986546259678e-2 1.097085088089e-2 2.557459694223e-2 4.618114002402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012986944693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947856425627e-1 5.100594071321e-1 4.532979481725e-1 7.547398815088e-1 4.676377294474e-1 5.061331050782e-1 1.849916865717e-1 4.802097787236e-1 4.731064194404e-2 3.296046762649e-2 5.837165684581e-3 2.846043308496e-2 4.656305715548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992792310574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957663453545e-1 5.836533013837e-1 3.879684899820e-1 6.006428955269e-1 3.962974003703e-1 4.979414792267e-1 2.918820113216e-1 5.535371381363e-1 5.839235241443e-2 5.905665069696e-2 5.650793533797e-2 6.073209394101e-2 5.041421688169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978015572943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957545635198e-1 5.848046132832e-1 4.084851330472e-1 5.634684004467e-1 3.922769315208e-1 4.989311911107e-1 2.961377162769e-1 5.586322453035e-1 5.107165342175e-2 4.645439530012e-2 6.897831534899e-2 6.444163353494e-2 4.857878082795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012987764913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903681634070e-1 5.112726236372e-1 4.620962572397e-1 7.480646861314e-1 4.668290475216e-1 4.970687395559e-1 1.973078976075e-1 4.783222930292e-1 4.769864310672e-2 3.063778475459e-2 8.366002602281e-3 2.920495451059e-2 4.575067180969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997755819869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786396041443e-1 5.185434886179e-1 4.481290449303e-1 7.603363950457e-1 4.445832616692e-1 5.059794871776e-1 1.746636773609e-1 5.027667896888e-1 4.796824214012e-2 3.245212539407e-2 2.055017268010e-3 3.474783253085e-2 4.689085390152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999822940468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825671063241e-1 5.163570075682e-1 4.448021097855e-1 7.550769918594e-1 4.504746030364e-1 4.995676104084e-1 1.795378145941e-1 5.057685289752e-1 4.557329629465e-2 3.335176146325e-2 3.162000543816e-3 3.479539840706e-2 4.878871120813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994349606768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785637742842e-1 5.194480151167e-1 4.385481029783e-1 7.479614875714e-1 4.480075105137e-1 5.051412312965e-1 1.810545716877e-1 5.080562937836e-1 4.554250785817e-2 3.322727278043e-2 3.041211574805e-3 3.560620350326e-2 5.015142381963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015933664128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948847468465e-1 5.096570235283e-1 4.521217864744e-1 7.542423535018e-1 4.882707936393e-1 5.027690457473e-1 1.887071118811e-1 4.652347210359e-1 4.663984937784e-2 3.217288975565e-2 8.251887376998e-3 2.663610650291e-2 4.634534846006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011241409142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971529303802e-1 5.083520639782e-1 4.515963178625e-1 7.389552005593e-1 4.725039461806e-1 5.016642564005e-1 1.949688303079e-1 4.834583472703e-1 4.660916680763e-2 3.415616905136e-2 7.410433164317e-3 2.722846495592e-2 4.718528222305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024203896195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983966511205e-1 5.055912508835e-1 4.660227406292e-1 7.731063709075e-1 4.543793691318e-1 4.776124275680e-1 1.793660363126e-1 5.074764395532e-1 4.653346324919e-2 2.650235287250e-2 5.106793918489e-3 3.497970928010e-2 4.913029076877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985141254920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935186014794e-1 5.875402266937e-1 3.861206870249e-1 5.601782240124e-1 4.256518561803e-1 5.436027676720e-1 2.999395932881e-1 5.067480242707e-1 4.703849749289e-2 6.393274412823e-2 6.830565126356e-2 4.991486585206e-2 5.264951556170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973969192085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877955735461e-1 5.899133269606e-1 3.997948337178e-1 5.945568548823e-1 3.654260327494e-1 5.427089834943e-1 2.842110119111e-1 5.299069440450e-1 5.244189963636e-2 5.408555762484e-2 5.425006333531e-2 6.588742694137e-2 5.299068324045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983219740228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991415156695e-1 5.800318748174e-1 4.045878638365e-1 5.856066258535e-1 3.988501096355e-1 5.335086658582e-1 2.960067492659e-1 5.076827436824e-1 5.008889847741e-2 5.714498946591e-2 6.426256724244e-2 5.461126768938e-2 5.169586873440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992038627620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950797277539e-1 5.811336625203e-1 3.975458823152e-1 5.880539541158e-1 4.062868550605e-1 5.326369989201e-1 3.016799118588e-1 5.045345798247e-1 5.033261960511e-2 6.454063919611e-2 6.087770975872e-2 5.456432238829e-2 5.477176430238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032945371940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157882152839e-1 4.972431576023e-1 4.639329578201e-1 7.794204828954e-1 4.632109781916e-1 4.769864337024e-1 1.740671976254e-1 5.022149364683e-1 4.704987150356e-2 2.676313286158e-2 5.922708232369e-3 3.202316159023e-2 4.832213816325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000048088535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764148370805e-1 5.174252543208e-1 4.475594997780e-1 7.545401273506e-1 4.461382080018e-1 4.971759292602e-1 1.828736715512e-1 5.090256605834e-1 4.633471885620e-2 3.393481370317e-2 2.576712283148e-3 3.778846788564e-2 4.826018788008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994428178306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792372677282e-1 5.174908414796e-1 4.573798716652e-1 7.466354096834e-1 4.368372073529e-1 4.942330249575e-1 1.853831599484e-1 5.109682360098e-1 4.695528677111e-2 3.208371190714e-2 4.303069219535e-3 3.600229136270e-2 4.691880022027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012241195017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931622631776e-1 5.097443285899e-1 4.406711634104e-1 7.561957950785e-1 4.704839943928e-1 5.155805866749e-1 1.849476034189e-1 4.780069960521e-1 4.961711010271e-2 3.499101480929e-2 5.333537589786e-3 2.772805346718e-2 4.577874825300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009914372047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977013717430e-1 5.079937560698e-1 4.423305180007e-1 7.597004814718e-1 4.625815072310e-1 5.149456936966e-1 1.795413971774e-1 4.827700261421e-1 4.987621885985e-2 3.363524035121e-2 4.714053119552e-3 2.865570035168e-2 4.546840783236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973095263379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904006860715e-1 5.866239151650e-1 4.033214820199e-1 5.744011411576e-1 3.833557011969e-1 5.373785409129e-1 2.960639305986e-1 5.242611073940e-1 5.062650376824e-2 5.652471004267e-2 6.432566550998e-2 5.497709533123e-2 5.083478421020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995517637788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813852518848e-1 5.157058734580e-1 4.624361331856e-1 7.502209874214e-1 4.468563293075e-1 4.916334601689e-1 1.880409433570e-1 4.942340533959e-1 4.805228333705e-2 3.400949916247e-2 5.087852818284e-3 3.261365691366e-2 4.524131337705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997201271190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837519052559e-1 5.148429239973e-1 4.506054548798e-1 7.588683364524e-1 4.551716247423e-1 4.922433854137e-1 1.810036594239e-1 4.980898817869e-1 4.630889684104e-2 3.154686501549e-2 4.564834209653e-3 3.352082065325e-2 4.668268251831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000487625538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800468654876e-1 5.177835753884e-1 4.498969692788e-1 7.603136527047e-1 4.590368012847e-1 4.970375466742e-1 1.760750038135e-1 4.956443371120e-1 4.625270300673e-2 3.408876101278e-2 2.809364722499e-3 3.367924712142e-2 4.782279793078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996299270589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833284736441e-1 5.164918344800e-1 4.559452834349e-1 7.636223959254e-1 4.446949071241e-1 4.956142800808e-1 1.721697887861e-1 5.006311629171e-1 4.758392671071e-2 3.494408315012e-2 1.978052777816e-3 3.276029198418e-2 4.653478957315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000679125320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831957831315e-1 5.145692072427e-1 4.529860695481e-1 7.650274173934e-1 4.474829577163e-1 4.919958339928e-1 1.764833649791e-1 5.041505866403e-1 4.592102352287e-2 3.417937967870e-2 3.433353482303e-3 3.355772359415e-2 4.769642439763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998143014415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879387134831e-1 5.134732517318e-1 4.520449582295e-1 7.654436679859e-1 4.538536372075e-1 5.028026462515e-1 1.679493182557e-1 4.912879646700e-1 4.841738548288e-2 3.499577436249e-2 2.835155474955e-3 3.211689845599e-2 4.498364282376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000999561225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877164090974e-1 5.131656289273e-1 4.491892231147e-1 7.710261182456e-1 4.557211219073e-1 5.037790493842e-1 1.679425585863e-1 4.896598886360e-1 4.838000048680e-2 3.542646506616e-2 2.067877067496e-3 3.171088132767e-2 4.521433937780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991842267152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808898975648e-1 5.166376407415e-1 4.522293410964e-1 7.464990496260e-1 4.467797906094e-1 5.014744530770e-1 1.884838111752e-1 4.938865841908e-1 4.874805805334e-2 3.548250664453e-2 3.687661540947e-3 3.150344414096e-2 4.554002869103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013024585627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927517008390e-1 5.096412426235e-1 4.818270970919e-1 7.410797674962e-1 4.407899974427e-1 4.627079906816e-1 1.999447932646e-1 5.223160841202e-1 4.537489192336e-2 2.465725970189e-2 8.193613563739e-3 3.574271327039e-2 4.799743360771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999648052599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789384097710e-1 5.176582023018e-1 4.457919644895e-1 7.602514949487e-1 4.462832996340e-1 5.024288549651e-1 1.761047022239e-1 5.057912881831e-1 4.722816561416e-2 3.343041338654e-2 2.380087416487e-3 3.583558866067e-2 4.752558100361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993246874599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804579853346e-1 5.185268920720e-1 4.480046623706e-1 7.457574911334e-1 4.481938833030e-1 4.993684152748e-1 1.838980825618e-1 5.047267531218e-1 4.701367264814e-2 3.292186060528e-2 4.281699419444e-3 3.278835022993e-2 4.730712652445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014503332027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988563227427e-1 5.058015561133e-1 4.949461420890e-1 7.353702970856e-1 4.478693204759e-1 4.515375535657e-1 2.040143642398e-1 5.147575598418e-1 4.494524084801e-2 2.444411182068e-2 9.859841436560e-3 3.497421041043e-2 4.712681135783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994820236315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763766639248e-1 5.188470340748e-1 4.487921553784e-1 7.426507195951e-1 4.423636001200e-1 5.051517851898e-1 1.915456515746e-1 5.020860654729e-1 4.848297244564e-2 3.541053061936e-2 4.553197186771e-3 3.270772778873e-2 4.585213294411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992012646948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761471527921e-1 5.213912403735e-1 4.407963007403e-1 7.499580501918e-1 4.423667740637e-1 5.059172283345e-1 1.782779593418e-1 5.120804241458e-1 4.769381743174e-2 3.278646633454e-2 2.608103604995e-3 3.388134970003e-2 4.810777989306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998363961495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746020941259e-1 5.206918518152e-1 4.493799169900e-1 7.508828211925e-1 4.380151967153e-1 5.010480771931e-1 1.798284790679e-1 5.145972877885e-1 4.731099498360e-2 3.250590394576e-2 2.590203967860e-3 3.874171995521e-2 4.816941375394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024801761412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057695044724e-1 5.004578308279e-1 4.828895567591e-1 7.682828565146e-1 4.520265872600e-1 4.614995722614e-1 1.835890112644e-1 5.081126865546e-1 4.559312999241e-2 2.576798160234e-2 7.798678198898e-3 3.550800879012e-2 4.750635691338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996334547067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789657448454e-1 5.181393462052e-1 4.488464717825e-1 7.580841825942e-1 4.462611478846e-1 5.003222076259e-1 1.791231616696e-1 5.033907428364e-1 4.681774071343e-2 3.398222946267e-2 2.563528874363e-3 3.242811065366e-2 4.740993191868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995627377805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829091957967e-1 5.163628744408e-1 4.474135409423e-1 7.588629078538e-1 4.488579982467e-1 5.025992073802e-1 1.766009474887e-1 4.997003784652e-1 4.769616182974e-2 3.363045324263e-2 3.159301962832e-3 3.137017499677e-2 4.646423515844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003113709907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840101966455e-1 5.150952148213e-1 4.547442120185e-1 7.525023094052e-1 4.468610662234e-1 4.990699239305e-1 1.791230042183e-1 5.034022077946e-1 4.822328572364e-2 3.307180956829e-2 3.605589621708e-3 3.686287596731e-2 4.654201396848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021984582581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031460061810e-1 5.035477414542e-1 4.925490374844e-1 7.522646419998e-1 4.538603827403e-1 4.540758041098e-1 1.932719867491e-1 5.087331297300e-1 4.484692659002e-2 2.416900751792e-2 8.960919814560e-3 3.525953303428e-2 4.729946517582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995237181111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817926015296e-1 5.164175077522e-1 4.518161425607e-1 7.543180210922e-1 4.461130610724e-1 5.017352562619e-1 1.798463706360e-1 4.988294414349e-1 4.812639705218e-2 3.469226194288e-2 3.408417605757e-3 3.198929299301e-2 4.615240917768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995516297116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832470135574e-1 5.167801874843e-1 4.498138229017e-1 7.637418672102e-1 4.524764277318e-1 4.978753679172e-1 1.700449999682e-1 5.000592328847e-1 4.672454911668e-2 3.278045713248e-2 2.128457357457e-3 3.239827062853e-2 4.744564322571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992924432080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793453476518e-1 5.185378333120e-1 4.507335525303e-1 7.526894504350e-1 4.491847932499e-1 4.953488357004e-1 1.808038228883e-1 5.024220922946e-1 4.733814103199e-2 3.226614495281e-2 3.905759245666e-3 3.372108219343e-2 4.662757659347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995984616851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804000065349e-1 5.167361090631e-1 4.663667056575e-1 7.460103462432e-1 4.470479543945e-1 4.859051032427e-1 1.915028492175e-1 4.957909544490e-1 4.777376908383e-2 3.384576791922e-2 6.160674737564e-3 3.327449899301e-2 4.516987731471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011540952176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934517616632e-1 5.090630081132e-1 4.780395565460e-1 7.517325036687e-1 4.500266438516e-1 4.636006536323e-1 1.920294123084e-1 5.129598293991e-1 4.501053428847e-2 2.574379527061e-2 7.872149897263e-3 3.410703302347e-2 4.790407051414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996041217115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811188391061e-1 5.170928579591e-1 4.465950145795e-1 7.498643797636e-1 4.533415253650e-1 5.048862157413e-1 1.816308040057e-1 4.966076574132e-1 4.768489279651e-2 3.435549606218e-2 3.876605770835e-3 3.304565713112e-2 4.594127142028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997469265679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813981016860e-1 5.171311841168e-1 4.478815722980e-1 7.689369435605e-1 4.511873814433e-1 5.029407151101e-1 1.694827012544e-1 4.965291001120e-1 4.839330631337e-2 3.366428576757e-2 1.987936091524e-3 3.172548072367e-2 4.621055720137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001554401000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767475527024e-1 5.195090995157e-1 4.549735653241e-1 7.561817373248e-1 4.502196238294e-1 4.912242255267e-1 1.829045241245e-1 5.025622747000e-1 4.608987521020e-2 3.550180172028e-2 3.799855316370e-3 3.400763423357e-2 4.783263147166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003684039783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846127629708e-1 5.146571452063e-1 4.531171311007e-1 7.575165900293e-1 4.548739692050e-1 4.922635707464e-1 1.788039386928e-1 5.010730881805e-1 4.621664140898e-2 3.294467914871e-2 3.822644838104e-3 3.629117253535e-2 4.749070572039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995035666556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777637368138e-1 5.186370418030e-1 4.449190680017e-1 7.508276951849e-1 4.398149108043e-1 5.072837928933e-1 1.815964400148e-1 5.067883336152e-1 4.822400760334e-2 3.412243493289e-2 3.003830004888e-3 3.541802730372e-2 4.663634758064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016905720932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968952827798e-1 5.077544785523e-1 4.393338374827e-1 7.610607238292e-1 4.708828563218e-1 5.127729594723e-1 1.851373133487e-1 4.807771808433e-1 4.829659653547e-2 3.426495744270e-2 5.439926955269e-3 2.703382056513e-2 4.725578680307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985408974195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897938746849e-1 5.869368519569e-1 3.873247783449e-1 5.851588388988e-1 3.886699514508e-1 5.497284071132e-1 2.942003097822e-1 5.204321521522e-1 5.191785399460e-2 5.969547546814e-2 6.080314916863e-2 5.699166589409e-2 5.375566528532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018446180463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939049899183e-1 5.088008870540e-1 4.875549267755e-1 7.447100198947e-1 4.503805897474e-1 4.589110245665e-1 1.987624829664e-1 5.109905319504e-1 4.513813131177e-2 2.435217763841e-2 8.803283117625e-3 3.860438157673e-2 4.753275394552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013668265135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901489874486e-1 5.132322808349e-1 4.702004695434e-1 7.663651014048e-1 4.345182717811e-1 4.756310494876e-1 1.719502712110e-1 5.262847929880e-1 4.695878444548e-2 2.600498326378e-2 4.008656079848e-3 3.873386880235e-2 4.963074784417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979335755555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946965234793e-1 5.860886455745e-1 3.784501265201e-1 5.807850795239e-1 3.957957189629e-1 5.501468780513e-1 2.921903568036e-1 5.205571680456e-1 5.025128133091e-2 6.123134739455e-2 6.409763748646e-2 5.167001427999e-2 5.337497810162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015950031971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956998899605e-1 5.077216130130e-1 4.453073845297e-1 7.562283196813e-1 4.793253222326e-1 5.066680731510e-1 1.911930912755e-1 4.734596660449e-1 4.671662876793e-2 3.392538509391e-2 6.958533461255e-3 2.591213666822e-2 4.683398809098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011975318365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928151884082e-1 5.090151426278e-1 4.620366754602e-1 7.597174932354e-1 4.589856495333e-1 4.962514565838e-1 1.878091853566e-1 4.840888966102e-1 4.830186977649e-2 3.083075559039e-2 7.688749712739e-3 2.880284721944e-2 4.563140825031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995108178582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783865005342e-1 5.189093892756e-1 4.408200275554e-1 7.522097646308e-1 4.535555457848e-1 5.028831364417e-1 1.776528290183e-1 5.055816815702e-1 4.594198513570e-2 3.305709281434e-2 2.926316001338e-3 3.409240367241e-2 4.909150614752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995802231935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798886098773e-1 5.175404425407e-1 4.407581349931e-1 7.535671054955e-1 4.607084667259e-1 5.026730025606e-1 1.793201876853e-1 4.980471460589e-1 4.555457159541e-2 3.333793418698e-2 3.921123219459e-3 3.229461550183e-2 4.819089149432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014943110367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001979284408e-1 5.071489537034e-1 4.611549941123e-1 7.516381763268e-1 4.616424603825e-1 5.087242968011e-1 1.844329875079e-1 4.774737984541e-1 4.973604565650e-2 3.523138228332e-2 5.553059388125e-3 2.719155615179e-2 4.481747115869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039404451122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113470957309e-1 5.038873791314e-1 4.809333409994e-1 7.613840928320e-1 5.003455014792e-1 4.870396914536e-1 1.860031381477e-1 4.482250171490e-1 4.823109712707e-2 2.887917482091e-2 1.311204251864e-2 2.444474796910e-2 4.557213176282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974720746549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975675131456e-1 5.870371435769e-1 4.199866763954e-1 5.486024774211e-1 3.968105927578e-1 5.050052696000e-1 2.889978708732e-1 5.550282656400e-1 4.967107278822e-2 4.245603243413e-2 7.169934505061e-2 6.413812510391e-2 4.772036176159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997461484045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977568825459e-1 5.826982240252e-1 3.757128114322e-1 6.091674545624e-1 4.071367516334e-1 5.111872280989e-1 2.881126990851e-1 5.401905641986e-1 6.125082459962e-2 6.650648554351e-2 5.012644252889e-2 5.758863988150e-2 5.002647590963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023909945111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016649832292e-1 5.056990471767e-1 4.599860026278e-1 7.604104349550e-1 4.551711518618e-1 5.066908064604e-1 1.778235371030e-1 4.916377613233e-1 4.950541049026e-2 3.462107545271e-2 3.255376337551e-3 3.002435464825e-2 4.742000344517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991956483321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.010109161995e-1 5.796278388449e-1 4.094716505605e-1 5.950229859471e-1 3.761540299235e-1 5.316881645572e-1 2.975315281011e-1 5.220940460726e-1 5.286877352608e-2 5.461175689627e-2 5.763931344610e-2 6.047948606221e-2 5.375599318358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980267123824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910710878038e-1 5.870982502714e-1 3.820224721108e-1 5.552454544640e-1 4.243813555521e-1 5.428676800896e-1 3.059071602568e-1 5.067941308879e-1 4.656065767275e-2 6.510164998853e-2 6.869775614191e-2 5.061413096443e-2 5.390533762052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019987095404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007401823134e-1 5.051002715966e-1 4.616461187527e-1 7.694755815064e-1 4.530177128871e-1 4.801131368943e-1 1.773581818684e-1 5.098958782609e-1 4.636589599466e-2 2.706904763595e-2 4.779458262637e-3 3.526774025730e-2 4.915788917390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994924572096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794124913433e-1 5.169869722650e-1 4.571861675945e-1 7.536504917469e-1 4.413261418096e-1 4.947091021578e-1 1.805363010168e-1 5.063860638625e-1 4.749015466698e-2 3.065062319033e-2 3.591758199067e-3 3.648377664866e-2 4.651452759491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977677432534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892180073698e-1 5.894257087226e-1 3.915743618131e-1 5.533525395265e-1 4.194924089417e-1 5.453925456865e-1 2.955774247453e-1 5.157130078699e-1 4.685039291587e-2 5.998008298432e-2 6.957539997075e-2 4.933084459780e-2 5.219470739012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999132746440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021050248644e-1 5.788159616320e-1 3.967893885472e-1 6.043321499830e-1 3.959146437498e-1 5.339266770602e-1 2.919971273902e-1 5.126567638841e-1 5.218908766341e-2 5.907642142000e-2 5.560544147376e-2 5.938375264795e-2 5.634030612453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018927270982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021774825856e-1 5.035087703175e-1 4.891848722154e-1 7.568508781179e-1 4.510296222413e-1 4.539645893996e-1 1.887999775020e-1 5.129172943376e-1 4.533081040651e-2 2.510300697447e-2 7.133011408387e-3 3.518491439634e-2 4.774204107947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995311738566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850136116183e-1 5.154841876738e-1 4.526119835457e-1 7.523739525303e-1 4.494606128631e-1 4.948097856720e-1 1.795050949782e-1 5.033220194545e-1 4.669797604185e-2 3.171566396974e-2 3.872099034086e-3 3.353433974344e-2 4.691041144042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974125425370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.853885282666e-1 5.922681740545e-1 4.035516313288e-1 5.565231726282e-1 3.931856772579e-1 5.396186938852e-1 2.982901285390e-1 5.269161048950e-1 4.831668903848e-2 5.724857429713e-2 6.856365289492e-2 5.337935240871e-2 5.087504587554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027447165900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022140158262e-1 5.081794228127e-1 4.333147449415e-1 7.727258835011e-1 5.066525203058e-1 5.203728299637e-1 1.731196808199e-1 4.509452379167e-1 4.895912306212e-2 3.219626994102e-2 9.264318536640e-3 2.313941320709e-2 4.636370506517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995195584844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784796794679e-1 5.176515771930e-1 4.561459231555e-1 7.464997103963e-1 4.397979445610e-1 5.062335162315e-1 1.853058970819e-1 4.986162389981e-1 4.986476266557e-2 3.598962402256e-2 3.003682301325e-3 3.231802123964e-2 4.528900752970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990044709039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777544549668e-1 5.188532697987e-1 4.485215100049e-1 7.513345956242e-1 4.433279372087e-1 5.034175986208e-1 1.780472602336e-1 5.053832324035e-1 4.756992392843e-2 3.305868397042e-2 3.123013789481e-3 3.320537955033e-2 4.644784893931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035552253628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.189207960271e-1 4.965304443900e-1 4.787815951542e-1 7.458981084170e-1 4.849749590788e-1 4.832350681183e-1 2.046155884695e-1 4.632363259020e-1 4.770016761403e-2 2.573085148367e-2 1.387982511392e-2 2.767458267076e-2 4.437394118896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984378604040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.829771499356e-1 5.882771762228e-1 3.889789564570e-1 5.869214077929e-1 3.950511153536e-1 5.369531828326e-1 3.023964790500e-1 5.144940747009e-1 5.068573968283e-2 6.285642302527e-2 5.773662360946e-2 5.928044838948e-2 5.776982698747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021811208005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041059277842e-1 5.036660210166e-1 4.715138897695e-1 7.626074588031e-1 4.585290409209e-1 4.704940246382e-1 1.829910258488e-1 5.057890124115e-1 4.594739797347e-2 2.691128827067e-2 5.539010147515e-3 3.505476275323e-2 4.866234766720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016918749764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989244160760e-1 5.053805116223e-1 4.678912729908e-1 7.529357719634e-1 4.477433973003e-1 4.918758186064e-1 1.941857110824e-1 4.959082132522e-1 4.788354403350e-2 3.046526562218e-2 6.514188982620e-3 3.144084933798e-2 4.576978889377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011364247022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920313785119e-1 5.093623603636e-1 4.613373587207e-1 7.516622873403e-1 4.491814280122e-1 4.929005031317e-1 1.973088457714e-1 4.941534904488e-1 4.788630362560e-2 3.042014335378e-2 7.825640313935e-3 3.125935313409e-2 4.603515429443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993188128455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998778437994e-1 5.788695884554e-1 4.073593364419e-1 5.806576395577e-1 3.997762419863e-1 4.717054117449e-1 3.027927740504e-1 5.645038694829e-1 5.285657737508e-2 4.805791463988e-2 6.849480548769e-2 6.695780831657e-2 5.127831711666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996184212410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059425145301e-1 5.762352955707e-1 3.958062660658e-1 6.060425574646e-1 4.078754905657e-1 4.725630425609e-1 2.939592515771e-1 5.530035252392e-1 5.637004348242e-2 5.499404856739e-2 5.946079076658e-2 6.273328889235e-2 5.119809712736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008577429854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930500311129e-1 5.091276448328e-1 4.587056255949e-1 7.516757455530e-1 4.466271163443e-1 4.976245167858e-1 1.947961544151e-1 4.930352137863e-1 4.839650819202e-2 3.248079029738e-2 6.305424304227e-3 3.101351728591e-2 4.573914134906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014147707192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879827369506e-1 5.136383822536e-1 4.682207415863e-1 7.547994170953e-1 4.444246064033e-1 4.781639862850e-1 1.845948103160e-1 5.201062665798e-1 4.597017425190e-2 2.600753342741e-2 5.426963058953e-3 3.580042815830e-2 4.901166082516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998429892185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764024457548e-1 5.200084466378e-1 4.326700632378e-1 7.550827337251e-1 4.492515692455e-1 5.108396218112e-1 1.804567810269e-1 5.061035369034e-1 4.714703264064e-2 3.394227070889e-2 2.990542110675e-3 3.503113720019e-2 4.850371118162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995266771958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767442303369e-1 5.199046716521e-1 4.484271734942e-1 7.530859542036e-1 4.439465828747e-1 4.982354734713e-1 1.805984217400e-1 5.074648145295e-1 4.650818784988e-2 3.359504068351e-2 3.581981695035e-3 3.475675482432e-2 4.841748460308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017230371717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974032363002e-1 5.067371637585e-1 4.652485723644e-1 7.628550962037e-1 4.472453150374e-1 4.799466290908e-1 1.819859481162e-1 5.142695545736e-1 4.605588804732e-2 2.670835420167e-2 5.224640310378e-3 3.488517060575e-2 4.866480310685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994529226573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775727849133e-1 5.196509085327e-1 4.467362315115e-1 7.532783793112e-1 4.440326907192e-1 5.068438246785e-1 1.774689557774e-1 5.040836163277e-1 4.826972314834e-2 3.406479789627e-2 2.451621238000e-3 3.329333862612e-2 4.678235389233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993423164314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765109261936e-1 5.195060686574e-1 4.457666119793e-1 7.514706196991e-1 4.388850247887e-1 5.036228864949e-1 1.801089221713e-1 5.125573385203e-1 4.753658917266e-2 3.332703678238e-2 2.768933320683e-3 3.386970971733e-2 4.749249681627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997752472919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792559823316e-1 5.174452205773e-1 4.486112877305e-1 7.616594519843e-1 4.453316106728e-1 5.013553887843e-1 1.749617054915e-1 5.047689095624e-1 4.689861303134e-2 3.310636480315e-2 2.360545033626e-3 3.463762415795e-2 4.735976875813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997266638799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814941243972e-1 5.170440917172e-1 4.452429752423e-1 7.621090115229e-1 4.433818493678e-1 5.059818737473e-1 1.708140332184e-1 5.077675856214e-1 4.680954356547e-2 3.271472325134e-2 1.689981284261e-3 3.429425549200e-2 4.792259037095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020510175985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996860297728e-1 5.053892266497e-1 4.671529120116e-1 7.604512832527e-1 4.607412733986e-1 5.008748326644e-1 1.823691068630e-1 4.799028164450e-1 4.951662405619e-2 3.496852036788e-2 5.781836168451e-3 2.832578806581e-2 4.534992626887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993520686709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774848051697e-1 5.182080324580e-1 4.360180943267e-1 7.518671468028e-1 4.569127099589e-1 5.118780588286e-1 1.817407049433e-1 4.949665426084e-1 4.702598110947e-2 3.591250374454e-2 3.393767500596e-3 3.094178791480e-2 4.717055134293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017745874384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000305809414e-1 5.052794890938e-1 4.538658590738e-1 7.497883944897e-1 4.845752257433e-1 5.062987399886e-1 1.920743170664e-1 4.647892471877e-1 4.748352772726e-2 3.310120424306e-2 7.474041643574e-3 2.728308951408e-2 4.570215767188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996494579687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012515905689e-1 5.801756441099e-1 3.872085717042e-1 6.093156781467e-1 3.958045234660e-1 5.102474006737e-1 2.921012741649e-1 5.390220609256e-1 6.076278720129e-2 6.535214453734e-2 5.179635559320e-2 5.318653514566e-2 5.027001344923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014799488660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951017262965e-1 5.098051575210e-1 4.625533870365e-1 7.505658214732e-1 4.642072737225e-1 5.015696070071e-1 1.869690217195e-1 4.820207739550e-1 4.790439836455e-2 3.377485642929e-2 6.597547342249e-3 2.726060159837e-2 4.646931619426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984490773755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931614403499e-1 5.840606201016e-1 4.073659959639e-1 5.771453751643e-1 3.980045600542e-1 5.045511718289e-1 2.920671811244e-1 5.482036406344e-1 5.445520372493e-2 5.365883503731e-2 6.265107634945e-2 6.211858559637e-2 4.704708782499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995584458206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054814681283e-1 5.780405152327e-1 4.137119192529e-1 5.914371580918e-1 3.955266087728e-1 5.031516725964e-1 2.913809548943e-1 5.385561946912e-1 5.575419805213e-2 5.697744398559e-2 6.058863156018e-2 5.728321340164e-2 4.769447954613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018080885113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016196610765e-1 5.037174853007e-1 4.613927981621e-1 7.502218576323e-1 4.866229374734e-1 4.981505565230e-1 1.939498668153e-1 4.621770079199e-1 4.699313112423e-2 3.168306485088e-2 8.590832408186e-3 2.764984755922e-2 4.531183826736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993837183699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832159447509e-1 5.163821631369e-1 4.503401453945e-1 7.569203076467e-1 4.442560407762e-1 5.010337084710e-1 1.746502362975e-1 5.064409800900e-1 4.718331898702e-2 3.124225968979e-2 2.786997875932e-3 3.230507761878e-2 4.708000296405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993461019460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798994462029e-1 5.175818504476e-1 4.382347836235e-1 7.530115433378e-1 4.516247150879e-1 5.060565471779e-1 1.805287169087e-1 5.030544985663e-1 4.601723353822e-2 3.283845805251e-2 3.258593453332e-3 3.285381987604e-2 4.850081318757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994891733755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816298409029e-1 5.176967786010e-1 4.423108134271e-1 7.530214641783e-1 4.548449283952e-1 5.026426335586e-1 1.773316814278e-1 5.017218418036e-1 4.575452848049e-2 3.314226997109e-2 3.238462662633e-3 3.276062639532e-2 4.879586395049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994495323886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801357321033e-1 5.176549278788e-1 4.496029949327e-1 7.559272729520e-1 4.448693255910e-1 5.052474991094e-1 1.762631205414e-1 5.006952684798e-1 4.813179795547e-2 3.364247101488e-2 2.689873030011e-3 3.317944660356e-2 4.645559369425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994411127379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835576447132e-1 5.160329162633e-1 4.500718535819e-1 7.605013760058e-1 4.456885075481e-1 4.978139517730e-1 1.727679438027e-1 5.067170475919e-1 4.659371032121e-2 3.202419965611e-2 2.377594775708e-3 3.261842833888e-2 4.764595300707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995430886309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823049913962e-1 5.166832204743e-1 4.451160414210e-1 7.604478367440e-1 4.497573158391e-1 5.063210073157e-1 1.719662341120e-1 5.020019886731e-1 4.750427114337e-2 3.229142374419e-2 1.877790138052e-3 3.204704390859e-2 4.711172139924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994894436297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807309390251e-1 5.168797560481e-1 4.490548048361e-1 7.576961469971e-1 4.468838271653e-1 5.024444012573e-1 1.764810168141e-1 5.013984765602e-1 4.771608702313e-2 3.292806351242e-2 2.411399228381e-3 3.361786469410e-2 4.665165313613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018528961854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990084377120e-1 5.073580365953e-1 4.780219634559e-1 7.579031893162e-1 4.506869732852e-1 4.672618604553e-1 1.827499625730e-1 5.136909642199e-1 4.544619826411e-2 2.540458597801e-2 5.432679888357e-3 3.654782122741e-2 4.901628888374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996996333605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784072064802e-1 5.184886647748e-1 4.453924243543e-1 7.542243793160e-1 4.480416950132e-1 5.061635288218e-1 1.788040184591e-1 5.028983132747e-1 4.813272664145e-2 3.347275958840e-2 2.705724751959e-3 3.373499480051e-2 4.652989732863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995604279005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816725993575e-1 5.166599498221e-1 4.498731927741e-1 7.593532395716e-1 4.435665675741e-1 5.023862530499e-1 1.749378637181e-1 5.033766055318e-1 4.801977966220e-2 3.375729271311e-2 2.381748380183e-3 3.304393518317e-2 4.657525166686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019582185208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989829617481e-1 5.070067197217e-1 4.502894131786e-1 7.608008188216e-1 4.811394364635e-1 5.023814714647e-1 1.825093563964e-1 4.750439782084e-1 4.742762961562e-2 3.359013257088e-2 5.639888518682e-3 2.778013101645e-2 4.699024748282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993648793450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975294999016e-1 5.839601357475e-1 3.915325408765e-1 5.877150053402e-1 4.070540300174e-1 5.384641574103e-1 2.910412532204e-1 5.126589843668e-1 4.937277870382e-2 6.253006359299e-2 6.020681355638e-2 5.673335088043e-2 5.485017983558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996725683059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762445753574e-1 5.191688516152e-1 4.496329672066e-1 7.570890314891e-1 4.431965530264e-1 4.992897966406e-1 1.804934761132e-1 5.055500306197e-1 4.753951580535e-2 3.378753219122e-2 2.548905471073e-3 3.512541102818e-2 4.705903649474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008471655667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.881109769403e-1 5.141017226628e-1 4.689072903142e-1 7.574344961276e-1 4.420126144927e-1 4.724794981383e-1 1.815430409999e-1 5.221767878317e-1 4.595484554555e-2 2.564864146714e-2 5.416193226480e-3 3.539051171544e-2 4.929503620522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973835123312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934339890211e-1 5.880809092701e-1 3.938713985652e-1 5.807350109411e-1 3.852831428622e-1 5.472957010082e-1 2.806053577337e-1 5.268898148660e-1 5.037843752982e-2 5.666259819447e-2 6.170561448838e-2 5.722625058092e-2 5.166689825108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036359852106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154287995592e-1 4.980036736455e-1 4.739294273675e-1 7.718007019297e-1 4.712330113640e-1 4.708907960380e-1 1.796944116916e-1 4.953249864768e-1 4.627365034672e-2 2.689418127150e-2 8.806950653510e-3 2.953990927947e-2 4.853935248258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020872632509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956895495959e-1 5.087217728354e-1 4.478930551498e-1 7.696496057693e-1 4.677165078533e-1 5.006946885783e-1 1.745232494986e-1 4.904567359044e-1 4.732171648345e-2 3.618846896112e-2 4.743434985629e-3 2.937976462074e-2 4.789408227323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005944595984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830995282002e-1 5.139044593509e-1 4.440065956962e-1 7.740168019364e-1 4.534206507345e-1 5.000256566261e-1 1.717706398145e-1 4.998150699047e-1 4.663091841341e-2 3.435116460894e-2 1.619297204448e-3 3.560421305070e-2 4.767960044337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000072346447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792346027609e-1 5.166952571134e-1 4.475511430191e-1 7.532281610709e-1 4.545889242235e-1 4.986086794604e-1 1.825103714033e-1 4.996734873019e-1 4.667615454016e-2 3.515219638123e-2 2.863372418491e-3 3.580087802685e-2 4.748911872733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992642794061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781060807190e-1 5.193923641373e-1 4.464606246458e-1 7.517326314838e-1 4.441060536911e-1 5.080218379026e-1 1.789139828009e-1 5.003145048437e-1 4.911370082412e-2 3.374614136205e-2 2.476612040889e-3 3.414869810953e-2 4.610956150022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984900025819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895452894042e-1 5.869383041012e-1 3.844586142546e-1 5.891940992748e-1 3.940596573737e-1 5.470823674291e-1 2.901291551813e-1 5.207708379687e-1 5.018226978186e-2 6.208848781036e-2 5.990977729065e-2 5.559980421862e-2 5.494136172992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980441000638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952892573557e-1 5.854866038628e-1 3.952758620446e-1 5.816493116722e-1 3.915607053852e-1 5.432283202880e-1 2.883661020197e-1 5.202275984967e-1 5.051045964736e-2 5.780494819845e-2 6.328378368895e-2 5.615140894901e-2 5.160663902970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014230874240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934880782666e-1 5.107272220820e-1 4.765992004520e-1 7.592033163039e-1 4.467800879479e-1 4.655872736174e-1 1.829623766015e-1 5.180025044519e-1 4.584691933501e-2 2.515398604131e-2 5.889794108743e-3 3.525840471878e-2 4.873171031339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996549225156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805963893945e-1 5.171831879927e-1 4.478741754176e-1 7.557387366020e-1 4.478794640510e-1 5.030424330159e-1 1.777940560800e-1 5.026656481446e-1 4.780412416497e-2 3.311420183733e-2 2.494448011572e-3 3.371263903130e-2 4.664972141215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997306427335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790079375338e-1 5.186672169913e-1 4.412509525265e-1 7.567910055971e-1 4.447091698922e-1 5.080777029299e-1 1.762141867083e-1 5.086945804372e-1 4.718469179160e-2 3.295460620511e-2 2.043083717445e-3 3.335463492427e-2 4.835665808051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011527295608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917566626616e-1 5.107632187752e-1 4.433374548896e-1 7.531322944082e-1 4.743862965186e-1 5.107526351495e-1 1.851504295450e-1 4.811240176664e-1 4.769138872998e-2 3.321941264188e-2 5.716355312449e-3 2.767711567755e-2 4.682001363185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995111453242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800254844867e-1 5.178856417174e-1 4.500982971589e-1 7.549000351328e-1 4.412948437952e-1 5.063313217503e-1 1.766007293528e-1 5.036814803983e-1 4.838165662375e-2 3.346288183531e-2 2.648612525590e-3 3.332917068938e-2 4.647129777508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994211749099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836442338362e-1 5.167976430469e-1 4.420644181641e-1 7.502350269252e-1 4.568469674604e-1 5.013210085225e-1 1.799660759030e-1 5.001364617408e-1 4.543708470468e-2 3.290975310863e-2 3.821659721444e-3 3.246046893126e-2 4.857094703332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976545730938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938810424870e-1 5.865683223565e-1 4.310328215053e-1 5.482049832984e-1 3.874818074351e-1 4.965998169932e-1 2.968561518225e-1 5.586600033512e-1 5.003953455955e-2 4.353799894018e-2 7.253224499844e-2 6.456607286387e-2 4.658493032649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017851262854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926395869044e-1 5.121950967216e-1 4.659786909460e-1 7.556625915468e-1 4.694354534031e-1 4.964023454930e-1 1.840222450407e-1 4.799271664038e-1 4.746277489922e-2 3.224966176554e-2 7.229317630950e-3 2.778109020702e-2 4.686524189198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998481319850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777422269820e-1 5.193169507007e-1 4.463600527407e-1 7.589916708136e-1 4.445277113648e-1 5.047510859091e-1 1.756741548578e-1 5.069521783293e-1 4.766653755661e-2 3.415886067579e-2 2.135372416747e-3 3.263461703721e-2 4.756990046591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002116494915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816681357456e-1 5.153422487455e-1 4.535204406723e-1 7.608835805329e-1 4.429871960914e-1 4.997622498051e-1 1.804037656584e-1 5.030772868665e-1 4.769930823992e-2 3.412597231499e-2 3.257700470348e-3 3.315042484772e-2 4.623818492402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995386256079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790140994054e-1 5.176346257430e-1 4.430034474186e-1 7.535606793228e-1 4.537616914913e-1 5.053698475579e-1 1.804775348441e-1 4.971435491980e-1 4.731821895686e-2 3.517839091281e-2 3.312519266537e-3 3.271936660184e-2 4.689228536003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020056102006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965643800898e-1 5.068718783328e-1 4.638946626854e-1 7.708054568502e-1 4.510399658249e-1 5.022628055406e-1 1.772302030758e-1 4.881461995894e-1 4.957212989341e-2 3.340510209442e-2 5.467323809842e-3 2.897898951483e-2 4.581700470486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002064986974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833887811471e-1 5.158512440745e-1 4.532603629176e-1 7.634840329233e-1 4.411954537416e-1 5.062765677519e-1 1.713058058205e-1 5.014306252277e-1 4.950054653893e-2 3.668194246808e-2 1.680428374979e-3 3.258503017346e-2 4.542416581416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997420053062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767585573759e-1 5.191367158730e-1 4.489844067250e-1 7.563618918819e-1 4.484298369625e-1 4.989469172092e-1 1.775648200700e-1 5.059878168384e-1 4.664952646427e-2 3.498170945113e-2 2.912522870523e-3 3.297315093770e-2 4.773218040283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016200106735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920046047362e-1 5.108065684511e-1 4.466683056713e-1 7.576358741186e-1 4.787395663222e-1 5.079762865535e-1 1.831330808417e-1 4.775534281994e-1 4.775780059904e-2 3.390547774519e-2 5.851990964558e-3 2.707322925294e-2 4.709389327914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999325992901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812446786395e-1 5.171511615730e-1 4.453466267386e-1 7.634091001799e-1 4.499307721832e-1 5.016993672470e-1 1.736093069799e-1 5.033371868526e-1 4.672152451754e-2 3.346019250194e-2 1.864902105773e-3 3.346257560745e-2 4.808859777507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997814205966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832702297959e-1 5.152615261316e-1 4.433833327806e-1 7.638003489999e-1 4.521465062274e-1 5.027662371156e-1 1.728765086624e-1 5.020663095025e-1 4.666819192217e-2 3.299264185914e-2 2.289427650413e-3 3.293697670895e-2 4.735596860990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997917422649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808438961259e-1 5.168975860484e-1 4.472059858553e-1 7.543574761681e-1 4.429260432892e-1 5.033170598909e-1 1.801634510399e-1 5.084030418246e-1 4.745170452831e-2 3.167119485094e-2 2.992332673736e-3 3.453441687490e-2 4.715323347897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988202023886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934862735196e-1 5.855374437393e-1 3.969994935589e-1 5.945745716317e-1 3.828914173197e-1 5.406061564679e-1 2.878878560712e-1 5.233451359613e-1 5.145292252438e-2 5.893905683438e-2 5.795397092611e-2 6.038350167267e-2 5.414422365916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974319916801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944784849579e-1 5.862868005360e-1 3.790641056254e-1 5.791571848327e-1 4.018265988693e-1 5.515152126650e-1 2.837923868290e-1 5.218387458134e-1 4.838288250297e-2 6.090105139391e-2 6.380881104143e-2 5.062139415059e-2 5.264625758374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014801931723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916250772773e-1 5.104147595921e-1 4.619461570978e-1 7.684400362340e-1 4.485663028208e-1 4.800994942534e-1 1.760081701043e-1 5.167855936891e-1 4.643526227290e-2 2.646547343113e-2 4.133143480522e-3 3.439484058910e-2 4.948762088031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996096952572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763304551346e-1 5.191489583327e-1 4.520072066620e-1 7.519490074849e-1 4.422716728128e-1 4.986468107822e-1 1.807469787478e-1 5.083503827241e-1 4.735781664372e-2 3.478002897994e-2 2.883694050443e-3 3.465348202432e-2 4.697045819280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022143193026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997406936944e-1 5.064072981646e-1 4.624878834390e-1 7.656305491746e-1 4.572073309326e-1 4.794831809734e-1 1.766389741642e-1 5.110181744124e-1 4.621864611621e-2 2.662042400842e-2 3.844746137156e-3 3.694406584372e-2 4.990122596500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015938284083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966172318094e-1 5.084704991816e-1 4.425645595111e-1 7.658437866496e-1 4.685644821701e-1 5.109165942631e-1 1.759258783862e-1 4.848024893428e-1 4.882453901171e-2 3.350281232277e-2 3.546645403104e-3 2.932612618217e-2 4.703263984983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997974004967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787601854865e-1 5.177164119375e-1 4.500195864145e-1 7.617049551539e-1 4.398319981518e-1 5.048752790886e-1 1.763031288914e-1 5.047728393938e-1 4.847720053363e-2 3.430168708602e-2 2.169500742907e-3 3.289359486337e-2 4.614763722338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997635156842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786165272523e-1 5.180459192843e-1 4.407867599049e-1 7.625982738713e-1 4.475141745871e-1 5.051940388293e-1 1.724826886453e-1 5.084074069983e-1 4.682103595693e-2 3.462617324601e-2 1.682338891200e-3 3.272353986974e-2 4.813627950500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984510944514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864814254998e-1 5.869016189314e-1 3.996094496094e-1 5.875526500873e-1 3.842416140940e-1 5.366802202210e-1 2.969215746566e-1 5.213664154369e-1 5.157443409725e-2 5.985299698053e-2 5.946871038357e-2 5.974381708475e-2 5.411601743185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013847477017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965634066928e-1 5.078869227066e-1 4.511917725584e-1 7.544899033928e-1 4.666985939537e-1 5.027514093723e-1 1.840244394366e-1 4.875442136806e-1 4.750730827130e-2 3.299483039347e-2 5.215555846418e-3 2.943636273414e-2 4.754275797750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992769749527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771681122135e-1 5.195696256126e-1 4.427237588755e-1 7.541127438804e-1 4.443828017739e-1 5.078951942630e-1 1.781482730819e-1 5.055198149124e-1 4.801466372992e-2 3.325975115349e-2 2.528065782401e-3 3.267414648018e-2 4.677279776746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993087365490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766519130388e-1 5.187748790776e-1 4.507375012613e-1 7.533712666618e-1 4.359394894606e-1 5.015111080022e-1 1.806168195172e-1 5.121857703396e-1 4.785174588394e-2 3.240628464655e-2 2.749124815774e-3 3.346197577799e-2 4.682948700687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017550061020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972477785959e-1 5.075891984589e-1 4.464729636713e-1 7.541666838629e-1 4.804107855302e-1 5.068401032835e-1 1.876921995384e-1 4.757856030312e-1 4.723928750779e-2 3.366459331113e-2 6.845346975511e-3 2.665402972603e-2 4.694148752743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977328330682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887812537901e-1 5.870883658261e-1 3.831469667514e-1 5.702421212750e-1 4.077080744326e-1 5.482100910304e-1 2.966510375138e-1 5.158281781484e-1 4.857274496556e-2 6.128978848685e-2 6.605539264234e-2 5.192192560994e-2 5.183239020957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014967825267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930786920189e-1 5.103693506967e-1 4.640495760524e-1 7.601814848677e-1 4.459906160282e-1 4.812606730293e-1 1.789871084530e-1 5.189564945688e-1 4.649272263693e-2 2.633038304634e-2 4.781521323105e-3 3.558866253326e-2 4.890054001234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997228080455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794093831627e-1 5.183539866255e-1 4.428769173702e-1 7.563902345952e-1 4.420342965189e-1 5.069442675703e-1 1.791385266115e-1 5.056816094323e-1 4.817343367798e-2 3.322146379961e-2 2.840463630284e-3 3.499368675732e-2 4.716981070343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994034542110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793375147251e-1 5.182435786944e-1 4.450146414311e-1 7.598741284408e-1 4.484952123562e-1 5.060836101051e-1 1.726555634448e-1 5.031095169640e-1 4.738187812529e-2 3.226301570015e-2 1.993086943919e-3 3.244098496855e-2 4.714181021019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999851689646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820893072085e-1 5.164548769112e-1 4.514074066593e-1 7.560107483012e-1 4.478559326033e-1 4.981655254244e-1 1.800929135171e-1 5.042942013614e-1 4.661021494931e-2 3.229542969409e-2 3.329242362182e-3 3.353064182095e-2 4.771524883337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999287527876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826743897209e-1 5.156074879744e-1 4.549654163846e-1 7.544430751295e-1 4.435452931627e-1 4.945184814190e-1 1.808953946377e-1 5.072361117035e-1 4.716273286911e-2 3.208989318606e-2 3.958717684869e-3 3.516302158675e-2 4.702751241707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017524364021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988891178690e-1 5.060447091186e-1 4.879717275939e-1 7.445935811745e-1 4.499284597157e-1 4.561102475001e-1 1.959163421325e-1 5.167021005901e-1 4.483116390329e-2 2.444059052251e-2 8.169521027462e-3 3.614132812466e-2 4.778547474854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992348872674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801027899230e-1 5.179554871896e-1 4.408397238700e-1 7.510354417944e-1 4.488084321496e-1 5.032033870829e-1 1.788520914146e-1 5.066673712750e-1 4.592813409424e-2 3.264693120247e-2 2.768901215408e-3 3.443990457684e-2 4.910027688565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995562097072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811448663694e-1 5.173388179867e-1 4.502621276954e-1 7.606221899779e-1 4.437649196689e-1 5.023980205184e-1 1.723419873227e-1 5.059950782863e-1 4.761593694413e-2 3.185593498986e-2 2.245596911729e-3 3.302553188245e-2 4.695108851818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997833255033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832158171030e-1 5.151403014292e-1 4.547693938303e-1 7.554540701968e-1 4.483803378213e-1 4.966226433450e-1 1.803862893384e-1 5.005783574752e-1 4.740326552934e-2 3.139425625141e-2 4.012410872149e-3 3.430696348757e-2 4.616914835309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997048549442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834423157933e-1 5.157451286064e-1 4.489470117479e-1 7.556146621476e-1 4.473752852389e-1 4.992503509953e-1 1.792723814769e-1 5.054265582296e-1 4.679500563346e-2 3.087932817970e-2 3.916406055599e-3 3.322790525117e-2 4.715621008623e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999395548716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217114647617e0 3.993291137806e-1 1.178721154566e0 1.140248864106e0 1.872084173889e0 1.391835166727e-1 7.509737171648e-2 -7.006060044070e-2 5.290598239362e-3 1.664816207170e-2 1.253602631318e-2 9.565257767187e-3 3.637262417631e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994172089826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217576051279e0 3.987636356366e-1 1.696476306278e0 1.130259312326e0 1.354896669461e0 -1.523238006837e-2 7.429361474051e-2 8.970130259784e-2 4.047110236626e-3 1.118397971921e-2 1.261486026560e-2 1.473309323598e-2 4.858534117737e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982655350375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200179597764e0 4.091684595187e-1 1.697826267713e0 1.126949242479e0 1.341362862634e0 -1.242022195775e-2 7.604894512111e-2 9.584207967049e-2 3.886505538382e-3 1.140041193063e-2 1.281594201755e-2 1.502053605681e-2 4.574721889156e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991194181930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204832118169e0 4.061013507446e-1 1.161859249207e0 1.141440432725e0 1.873362934323e0 1.460922054145e-1 7.743706426330e-2 -6.795815590058e-2 5.076385043630e-3 1.730143175009e-2 1.246345557152e-2 9.796484005501e-3 3.389226612912e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995905357669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227326261391e0 3.939457697534e-1 1.696147191579e0 1.135788154680e0 1.348162196427e0 -1.515040051418e-2 7.523811354704e-2 8.747070231890e-2 3.968414684540e-3 1.108698603927e-2 1.249326003707e-2 1.469056869218e-2 4.738139033246e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989366544538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209198555158e0 4.033939411041e-1 1.692596203154e0 1.129148580812e0 1.349226935464e0 -1.194491165616e-2 7.567684365823e-2 9.423379892124e-2 4.172179729850e-3 1.122899226382e-2 1.281915011838e-2 1.479634806385e-2 4.819927746913e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996625100708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229573050344e0 3.931263941033e-1 1.170639454896e0 1.144363126829e0 1.866855143835e0 1.392961572319e-1 7.344669189218e-2 -6.753979296700e-2 5.091843287551e-3 1.613690669839e-2 1.273742286643e-2 9.028474671529e-3 3.870227019405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991549746568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215100931692e0 4.023716599465e-1 1.661100224786e0 1.125509613288e0 1.389364074611e0 -5.111568424696e-3 7.642752686897e-2 7.888955543812e-2 3.775896371642e-3 1.144514602300e-2 1.251713662067e-2 1.538203968941e-2 4.777509658613e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949629943456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.156833610952e0 4.327704364382e-1 1.118914788813e0 1.113689952352e0 1.839994128433e0 1.917775375690e-1 8.821501883108e-2 -4.441066167006e-2 5.387786256361e-3 1.743442623833e-2 1.521657936119e-2 9.567473010701e-3 4.238866870463e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982710694470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201537478571e0 4.091693859413e-1 1.666086893666e0 1.130593462410e0 1.360107527819e0 -3.504700428019e-3 7.937181826954e-2 9.068971603604e-2 4.110756852918e-3 1.139839285325e-2 1.255507599114e-2 1.552367007676e-2 5.071216410386e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982576528178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207377089731e0 4.061913692622e-1 1.677947426220e0 1.120965636724e0 1.369561707863e0 -7.919758694003e-3 7.618041942307e-2 8.493487342674e-2 3.842341258801e-3 1.137551262418e-2 1.253375515798e-2 1.504890568776e-2 4.537249493376e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980517654159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199113828728e0 4.096536605269e-1 1.705059925838e0 1.115606808025e0 1.332497030681e0 -1.144106568686e-2 7.882465529109e-2 1.025835017261e-1 4.181661221562e-3 1.125325942597e-2 1.317700427883e-2 1.505646338885e-2 4.950920715702e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970709972896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188279103852e0 4.168481600774e-1 1.674387074373e0 1.117562819089e0 1.347769025679e0 -3.563778960918e-3 7.952048646061e-2 1.014146662103e-1 4.045160661311e-3 1.159843697661e-2 1.303695410060e-2 1.515640203207e-2 4.655462344263e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965038384035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174961543886e0 4.233756770932e-1 1.676621446247e0 1.113949586852e0 1.336354831100e0 -6.971329576671e-5 8.104143634156e-2 1.095532398733e-1 4.060815755372e-3 1.154702623708e-2 1.369934384527e-2 1.518053028974e-2 4.762619810174e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004166069690e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237260033275e0 3.887737089718e-1 1.693655953021e0 1.149294745507e0 1.358748095317e0 -1.781912793710e-2 6.996569820027e-2 7.814740706251e-2 3.882307595530e-3 1.096323782746e-2 1.213423190582e-2 1.438435721426e-2 4.775421729840e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977779182942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198500811812e0 4.098523818103e-1 1.152184677691e0 1.127340543447e0 1.852764498055e0 1.615304697582e-1 8.069629550027e-2 -5.435718493637e-2 5.318025871662e-3 1.690910311630e-2 1.366544941130e-2 9.225849803560e-3 4.148261601571e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985836033353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211304966496e0 4.028513892980e-1 1.171875910340e0 1.130911312447e0 1.854054482930e0 1.522338499682e-1 7.557833061462e-2 -6.113782547549e-2 5.292131739530e-3 1.643068781149e-2 1.323669444536e-2 9.202509257873e-3 4.001593481024e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963718329754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172500501946e0 4.242904510050e-1 1.668743408354e0 1.127482068585e0 1.326011499097e0 3.131658498620e-3 8.072702897290e-2 1.112406921901e-1 4.262186466071e-3 1.160725506804e-2 1.370936218714e-2 1.515478316010e-2 4.857434224155e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.200400639539e-2" y3="-9.544112345622e-3" z3="1.336354278835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190310476495e0" y3="6.980744917306e-1" z3="-1.260986960399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.157298403564e0" y3="2.145948087650e0" z3="-3.803310464611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.333963035409e-2" y3="2.895649614845e0" z3="1.947559539352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517131903028e0" y3="1.546766920821e-3" z3="4.614237445782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270404524075e0" y3="6.816739139164e-1" z3="-2.542236806247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276089328742e0" y3="2.198669802128e0" z3="-1.974645156278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516256751663e0" y3="2.873901282791e0" z3="1.104086036094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953201205276e0" y3="2.119914280349e-2" z3="1.225453328405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710580827563e0" y3="7.252970808490e-1" z3="-4.645550054640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687835836801e0" y3="2.147801801441e0" z3="-5.020281293947e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910663613667e0" y3="2.895693958775e0" z3="-2.393041066844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379525989410e0" y3="-1.172074954310e-2" z3="-3.642776358827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185641032359e0" y3="6.912805175801e-1" z3="-1.364137612672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217858288205e0" y3="2.145373114077e0" z3="-3.630002953250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403066287931e0" y3="2.874984903382e0" z3="4.890979143484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881475064612e0" y3="-1.411537350431e-2" z3="1.432838794146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652359090797e0" y3="6.864296130119e-1" z3="-2.022441732570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661665944489e0" y3="2.190789097564e0" z3="-6.507123873627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866439464084e0" y3="2.856966570503e0" z3="3.901105975571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230497956200e1" y3="-5.303160130549e-3" z3="2.352045202030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106728888627e1" y3="7.032788656104e-1" z3="2.462005050525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106763116017e1" y3="2.142903887680e0" z3="3.652512889855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227789599688e1" y3="2.865736206566e0" z3="3.777443967226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471748130037e1" y3="1.970596514194e-2" z3="-5.441955140643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351568491445e1" y3="6.959617233284e-1" z3="9.992477453572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346955237712e1" y3="2.152272298551e0" z3="-7.706426435109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474086663476e1" y3="2.907638643102e0" z3="-1.650425028579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724178220752e1" y3="-2.480528293929e-2" z3="-3.820488322146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593320337360e1" y3="7.427046946346e-1" z3="-4.275171379960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599069009241e1" y3="2.173165107787e0" z3="-1.729356859099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719160784049e1" y3="2.840123675126e0" z3="-1.075326267643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969415578410e1" y3="2.951640016614e-2" z3="-3.164756352021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846620437319e1" y3="7.427676790060e-1" z3="-1.880269535549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842456625405e1" y3="2.119272223954e0" z3="-1.896156036035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965987782489e1" y3="2.885491721155e0" z3="-3.173268375498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.390374997912e-2" y3="4.243834625717e0" z3="3.101992999345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234694049450e0" y3="4.954818628110e0" z3="3.532464754778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230113755832e0" y3="6.379974405369e0" z3="5.344316282586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868069751159e-4" y3="7.092034039642e0" z3="5.743644541457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495325340630e0" y3="4.273306214870e0" z3="3.401749351306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257189192035e0" y3="4.975801391345e0" z3="4.506186219033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245352653006e0" y3="6.373479033331e0" z3="5.433059001865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478227211670e0" y3="7.109609052329e0" z3="4.192198919066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936801224878e0" y3="4.287443104922e0" z3="1.834150161826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721723955360e0" y3="4.977473342587e0" z3="3.653256184481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730673003722e0" y3="6.401236649216e0" z3="3.433346618065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927712607671e0" y3="7.071355247658e0" z3="9.865414438819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387877582030e0" y3="4.239536199390e0" z3="2.759215221961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152275741822e0" y3="4.961660088980e0" z3="2.591983796066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164901671546e0" y3="6.385066871302e0" z3="1.989707305986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388705185952e0" y3="7.052416219556e0" z3="1.108254265873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847331403809e0" y3="4.259205595314e0" z3="5.582338453421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612781382816e0" y3="4.956746402145e0" z3="4.585344663476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609249063611e0" y3="6.363393676917e0" z3="3.360726552474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849792234886e0" y3="7.054354376609e0" z3="2.922652201790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229682135386e1" y3="4.260127968949e0" z3="5.199380387077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107449450229e1" y3="4.973378133099e0" z3="6.273576845103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105763111679e1" y3="6.393648960688e0" z3="5.046405124866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230360387169e1" y3="7.121160060150e0" z3="4.232624374808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475195730522e1" y3="4.308869274618e0" z3="2.220070685162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354437769910e1" y3="4.986802743500e0" z3="4.462354009637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354202490285e1" y3="6.399238425160e0" z3="5.007503227238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477385757095e1" y3="7.100984948480e0" z3="3.914526316940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721719881399e1" y3="4.270971182347e0" z3="3.906556867743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598415498160e1" y3="4.991050741100e0" z3="1.738588146917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597649731590e1" y3="6.389769345244e0" z3="2.565249129285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718909345304e1" y3="7.133191491782e0" z3="-2.928279589217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967698920786e1" y3="4.273053458742e0" z3="1.266074165769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843470618612e1" y3="4.937233704516e0" z3="1.450793481270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848583088435e1" y3="6.385678460259e0" z3="7.381835507817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969057905688e1" y3="7.105975864381e0" z3="3.878702786568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.397365209264e-2" y3="8.491740888561e0" z3="4.179454378078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222117795153e0" y3="9.221826744362e0" z3="3.894694884933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224013306908e0" y3="1.065515934944e1" z3="2.615273081141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.980460450813e-2" y3="1.137973900242e1" z3="5.008192220451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456136838199e0" y3="8.477751927832e0" z3="2.248942607162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202251706191e0" y3="9.166072907692e0" z3="2.479167361739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216278228742e0" y3="1.063815780068e1" z3="-2.159228833850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489892571228e0" y3="1.135971925352e1" z3="-4.003878092018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897502367295e0" y3="8.455080491000e0" z3="-3.665584503309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.628555539813e0" y3="9.202278019710e0" z3="-2.498161578221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685437925519e0" y3="1.065739310676e1" z3="-5.984323944946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915506705748e0" y3="1.133978286986e1" z3="6.329195910707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413914177198e0" y3="8.467769927629e0" z3="-2.434700769984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156979373004e0" y3="9.228471893257e0" z3="-4.262181556360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152574889924e0" y3="1.064843498159e1" z3="-5.377660896234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360185511546e0" y3="1.131825070032e1" z3="1.223041888209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838249416752e0" y3="8.449191604311e0" z3="-1.491918463157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620111215319e0" y3="9.220478124074e0" z3="2.378801374262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614326979878e0" y3="1.059305386162e1" z3="8.484056978972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858904758255e0" y3="1.131168450083e1" z3="1.171400798462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232452858755e1" y3="8.454265278637e0" z3="6.269196894887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111597724374e1" y3="9.189925860826e0" z3="-2.940131625707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357816390e1" y3="1.064219296799e1" z3="-5.725888526216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228718251357e1" y3="1.134493725614e1" z3="1.848061017269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479800637343e1" y3="8.501156997034e0" z3="1.486146850585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356419046980e1" y3="9.125982846333e0" z3="-2.233214587357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354414931027e1" y3="1.068575310970e1" z3="-2.964886003908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477971620758e1" y3="1.138279357445e1" z3="-1.769093409762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721593713561e1" y3="8.560993977107e0" z3="2.338578845843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598914118143e1" y3="9.241407440994e0" z3="1.356498040969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599277777639e1" y3="1.066883236780e1" z3="4.130513026683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723035404577e1" y3="1.134481519394e1" z3="1.361187507436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966464565385e1" y3="8.512338859686e0" z3="4.031532797619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843007100670e1" y3="9.234307915829e0" z3="3.292881253810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843287038761e1" y3="1.065863367206e1" z3="3.121902915266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967843927597e1" y3="1.136677085140e1" z3="3.050296093186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.399256300837e-3" y3="1.276118809956e1" z3="-2.383673079180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202781376576e0" y3="1.350379497154e1" z3="1.531370938818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226065864463e0" y3="1.491289683222e1" z3="8.859800533260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.027271634348e-2" y3="1.565078283696e1" z3="-2.892112920041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490943127312e0" y3="1.275602912463e1" z3="2.565302593647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251758349118e0" y3="1.345654695983e1" z3="-3.012438994617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273709031856e0" y3="1.493556567495e1" z3="-3.404794328256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486789358781e0" y3="1.563375957357e1" z3="1.002526397342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912121073158e0" y3="1.275142640853e1" z3="2.369749331862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689747932100e0" y3="1.346780960877e1" z3="1.780403739664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679831987486e0" y3="1.490707992108e1" z3="2.348177786301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912270172060e0" y3="1.560635576835e1" z3="3.412277492269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370858021716e0" y3="1.273715115777e1" z3="2.916109055561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146416278704e0" y3="1.345651495069e1" z3="3.319567170399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150309830898e0" y3="1.487585072004e1" z3="3.441587464036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378458842432e0" y3="1.555057190902e1" z3="2.437486702108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846771188830e0" y3="1.272206143694e1" z3="2.127369077433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598019751277e0" y3="1.344125169971e1" z3="2.706679409317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582365426329e0" y3="1.484636185101e1" z3="2.059632401629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807828268194e0" y3="1.557645340319e1" z3="-1.428318751237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229445587153e1" y3="1.273768438428e1" z3="2.310548105702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106502834473e1" y3="1.341214389347e1" z3="2.179397851768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109202488775e1" y3="1.483353084883e1" z3="-8.778761014240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233341433083e1" y3="1.556551078696e1" z3="6.832896881545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473405850910e1" y3="1.277996256360e1" z3="1.499168400541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352970271703e1" y3="1.346711152874e1" z3="2.407714370081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352384519787e1" y3="1.490279759326e1" z3="2.272270018567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477200297160e1" y3="1.563623303496e1" z3="3.011134993990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726208730305e1" y3="1.278728539542e1" z3="-6.153723955010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597254123676e1" y3="1.353385768845e1" z3="-2.514052450643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599858646455e1" y3="1.495098821690e1" z3="3.214230541702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722023188383e1" y3="1.563150913936e1" z3="3.953602240980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968724508024e1" y3="1.279134572817e1" z3="2.827045516835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848231440089e1" y3="1.351371796504e1" z3="2.604483564518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846452246022e1" y3="1.490955763574e1" z3="3.465570716437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969217845930e1" y3="1.562182899933e1" z3="3.009459381181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.719535150025e-4" y3="1.711066887612e1" z3="-5.947587156989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232344535495e0" y3="1.778114067584e1" z3="3.329552112757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217639272930e0" y3="1.919411628205e1" z3="3.300001531976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.038579486716e-2" y3="1.988520272043e1" z3="2.396342519494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473349819538e0" y3="1.703389070471e1" z3="2.759863701779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267277850079e0" y3="1.777937062424e1" z3="2.114496969374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263476875252e0" y3="1.916455801719e1" z3="2.831982047184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505225932887e0" y3="1.987791078447e1" z3="2.701576098518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901799651230e0" y3="1.701028284999e1" z3="3.312359141533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704889522032e0" y3="1.773687350540e1" z3="3.881886510817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717005759440e0" y3="1.916538208302e1" z3="3.221987615077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945149007290e0" y3="1.988256457216e1" z3="1.979311091223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397438311136e0" y3="1.698221851421e1" z3="-7.830598136561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118597357698e0" y3="1.773414224671e1" z3="-1.221031109118e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160716545206e0" y3="1.918148818865e1" z3="1.711845453742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382992664495e0" y3="1.985538298451e1" z3="1.118267395706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845362924120e0" y3="1.703330951607e1" z3="6.087280319568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640288301032e0" y3="1.773674199250e1" z3="1.022965075808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628388068672e0" y3="1.913552328881e1" z3="1.294974779778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858491895774e0" y3="1.983566637670e1" z3="1.700936713036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229804276094e1" y3="1.699048449361e1" z3="-2.302297528531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105766385547e1" y3="1.772086955310e1" z3="2.336330747375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108121841426e1" y3="1.912473968187e1" z3="1.381068062510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237078216e1" y3="1.985132833964e1" z3="1.503315820330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479208181148e1" y3="1.703417926869e1" z3="2.264724196750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358085856735e1" y3="1.774471923875e1" z3="-1.588600970396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354420248810e1" y3="1.918400796207e1" z3="6.531826596045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475521105609e1" y3="1.988028161211e1" z3="3.238505310308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722576559817e1" y3="1.705110267802e1" z3="4.323251149239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599825055896e1" y3="1.775243789110e1" z3="3.103075549543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600534712929e1" y3="1.916583268407e1" z3="1.013712101989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721642674376e1" y3="1.984311797195e1" z3="3.308859648592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968631242606e1" y3="1.706051635942e1" z3="3.836166590098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845319350316e1" y3="1.776814558442e1" z3="4.276367258526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844440172120e1" y3="1.917490133083e1" z3="2.635447955357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967087463788e1" y3="1.989757773268e1" z3="2.111155653772e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.360684333747e-1" y3="1.654939408042e1" z3="-1.420886851702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679967522820e0" y3="1.730927092154e1" z3="-1.297332726255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300790765120e1" y3="1.735860411922e1" z3="-1.451403547978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.366821181428e0" y3="1.417362620377e1" z3="-1.573084396664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042865369401e1" y3="1.514064272942e1" z3="-1.380081319223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663459883016e1" y3="1.324170207889e1" z3="-1.297441682500e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147938578414e0" y3="9.743448209741e0" z3="-1.351115212554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905957259671e0" y3="8.826886852364e0" z3="-1.594206540612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355113853514e1" y3="9.859978593350e0" z3="-1.469365010414e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090015814695e0" y3="8.700316601533e0" z3="-1.544357347848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043903333919e1" y3="8.682573659590e0" z3="-1.477254639505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789149076338e1" y3="6.795930154129e0" z3="-1.258873377069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775566762555e0" y3="2.634104586804e0" z3="-1.594044657124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537638560956e0" y3="2.641261402164e0" z3="-1.532426833782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394359437659e1" y3="2.618233023761e0" z3="-1.381605088074e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279214418237e0" y3="1.469262626196e0" z3="-1.467813091310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.780883092142e0" y3="1.520462563168e0" z3="-1.376544474584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656718288760e1" y3="2.579986325390e-1" z3="-1.636848008658e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.012,-.0095,.0134;-1.1903,.6981,-.1261;-1.1573,2.1459,-.3803;.0333,2.8956,.0195;2.5171,.0015,.0461;1.2704,.6817,-.2542;1.2761,2.1987,-.1975;2.5163,2.8739,.1104;4.9532,.0212,.0123;3.7106,.7253,-.0465;3.6878,2.1478,-.0502;4.9107,2.8957,-.2393;7.3795,-.0117,-.0364;6.1856,.6913,-.1364;6.2179,2.1454,-.363;7.4031,2.875,.0489;9.8815,-.0141,.1433;8.6524,.6864,-.2022;8.6617,2.1908,-.0651;9.8664,2.857,.3901;12.305,-.0053,.2352;11.0673,.7033,.2462;11.0676,2.1429,.3653;12.2779,2.8657,.3777;14.7175,.0197,-.0544;13.5157,.696,.0999;13.4696,2.1523,-.0771;14.7409,2.9076,-.165;17.2418,-.0248,-.382;15.9332,.7427,-.4275;15.9907,2.1732,-.1729;17.1916,2.8401,-.1075;19.6942,.0295,-.0316;18.4662,.7428,-.188;18.4246,2.1193,-.1896;19.6599,2.8855,-.3173;.0139,4.2438,.3102;-1.2347,4.9548,.3532;-1.2301,6.38,.5344;.001,7.092,.5744;2.4953,4.2733,.3402;1.2572,4.9758,.4506;1.2454,6.3735,.5433;2.4782,7.1096,.4192;4.9368,4.2874,.1834;3.7217,4.9775,.3653;3.7307,6.4012,.3433;4.9277,7.0714,.0987;7.3879,4.2395,.2759;6.1523,4.9617,.2592;6.1649,6.3851,.199;7.3887,7.0524,.1108;9.8473,4.2592,.5582;8.6128,4.9567,.4585;8.6092,6.3634,.3361;9.8498,7.0544,.2923;12.2968,4.2601,.5199;11.0745,4.9734,.6274;11.0576,6.3936,.5046;12.3036,7.1212,.4233;14.752,4.3089,.222;13.5444,4.9868,.4462;13.542,6.3992,.5008;14.7739,7.101,.3915;17.2172,4.271,.0391;15.9842,4.9911,.1739;15.9765,6.3898,.2565;17.1891,7.1332,-.0293;19.677,4.2731,.1266;18.4347,4.9372,.1451;18.4858,6.3857,.0074;19.6906,7.106,.3879;-.024,8.4917,.4179;-1.2221,9.2218,.3895;-1.224,10.6552,.2615;-.0198,11.3797,.0501;2.4561,8.4778,.2249;1.2023,9.1661,.0248;1.2163,10.6382,-.2159;2.4899,11.3597,-.04;4.8975,8.4551,-.3666;3.6286,9.2023,-.2498;3.6854,10.6574,-.0598;4.9155,11.3398,.0633;7.4139,8.4678,-.2435;6.157,9.2285,-.4262;6.1526,10.6484,-.0538;7.3602,11.3183,.1223;9.8382,8.4492,-.1492;8.6201,9.2205,.0238;8.6143,10.5931,.0848;9.8589,11.3117,.1171;12.3245,8.4543,.0627;11.116,9.1899,-.294;11.0836,10.6422,-.0573;12.2872,11.3449,.0185;14.798,8.5012,.1486;13.5642,9.126,-.2233;13.5441,10.6858,-.2965;14.7797,11.3828,-.0177;17.2159,8.561,.2339;15.9891,9.2414,.1356;15.9928,10.6688,.0413;17.2304,11.3448,.1361;19.6646,8.5123,.4032;18.4301,9.2343,.3293;18.4329,10.6586,.3122;19.6784,11.3668,.305;-.0074,12.7612,-.0238;-1.2028,13.5038,.1531;-1.2261,14.9129,.0886;-.0203,15.6508,-.2892;2.4909,12.756,.0257;1.2518,13.4565,-.3012;1.2737,14.9356,-.3405;2.4868,15.6338,.1003;4.9121,12.7514,.237;3.6897,13.4678,.178;3.6798,14.9071,.2348;4.9123,15.6064,.3412;7.3709,12.7372,.2916;6.1464,13.4565,.332;6.1503,14.8759,.3442;7.3785,15.5506,.2437;9.8468,12.7221,.2127;8.598,13.4413,.2707;8.5824,14.8464,.206;9.8078,15.5765,-.1428;12.2945,12.7377,.2311;11.065,13.4121,.2179;11.092,14.8335,-.0878;12.3334,15.5655,.0683;14.7341,12.78,.1499;13.5297,13.4671,.2408;13.5238,14.9028,.2272;14.772,15.6362,.3011;17.2621,12.7873,-.0615;15.9725,13.5339,-.0251;15.9986,14.951,.3214;17.2202,15.6315,.3954;19.6872,12.7913,.2827;18.4823,13.5137,.2604;18.4645,14.9096,.3466;19.6922,15.6218,.3009;-.0009,17.1107,-.0595;-1.2323,17.7811,.333;-1.2176,19.1941,.33;.0204,19.8852,.2396;2.4733,17.0339,.276;1.2673,17.7794,.2114;1.2635,19.1646,.2832;2.5052,19.8779,.2702;4.9018,17.0103,.3312;3.7049,17.7369,.3882;3.717,19.1654,.3222;4.9451,19.8826,.1979;7.3974,16.9822,-.0783;6.1186,17.7341,-.0012;6.1607,19.1815,.1712;7.383,19.8554,.1118;9.8454,17.0333,.0609;8.6403,17.7367,.1023;8.6284,19.1355,.1295;9.8585,19.8357,.1701;12.298,16.9905,-.2302;11.0577,17.7209,.0234;11.0812,19.1247,.1381;12.3124,19.8513,.1503;14.7921,17.0342,.2265;13.5809,17.7447,-.1589;13.5442,19.184,.0653;14.7552,19.8803,.0324;17.2258,17.0511,.4323;15.9983,17.7524,.3103;16.0053,19.1658,.1014;17.2164,19.8431,.0331;19.6863,17.0605,.3836;18.4532,17.7681,.4276;18.4444,19.1749,.2635;19.6709,19.8976,.2111;-.1361,16.5494,-1.4209;6.68,17.3093,-1.2973;13.0079,17.3586,-1.4514;1.3668,14.1736,-1.5731;10.4287,15.1406,-1.3801;16.6346,13.2417,-1.2974;1.1479,9.7434,-1.3511;6.906,8.8269,-1.5942;13.5511,9.86,-1.4694;4.09,8.7003,-1.5444;10.439,8.6826,-1.4773;17.8915,6.7959,-1.2589;-1.7756,2.6341,-1.594;5.5376,2.6413,-1.5324;13.9436,2.6182,-1.3816;1.2792,1.4693,-1.4678;8.7809,1.5205,-1.3765;16.5672,.258,-1.6368;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="179">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.200400639539e-2" y3="-9.544112345622e-3" z3="1.336354278835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190310476495e0" y3="6.980744917306e-1" z3="-1.260986960399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.157298403564e0" y3="2.145948087650e0" z3="-3.803310464611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.333963035409e-2" y3="2.895649614845e0" z3="1.947559539352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517131903028e0" y3="1.546766920821e-3" z3="4.614237445782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270404524075e0" y3="6.816739139164e-1" z3="-2.542236806247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276089328742e0" y3="2.198669802128e0" z3="-1.974645156278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516256751663e0" y3="2.873901282791e0" z3="1.104086036094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953201205276e0" y3="2.119914280349e-2" z3="1.225453328405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710580827563e0" y3="7.252970808490e-1" z3="-4.645550054640e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687835836801e0" y3="2.147801801441e0" z3="-5.020281293947e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910663613667e0" y3="2.895693958775e0" z3="-2.393041066844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379525989410e0" y3="-1.172074954310e-2" z3="-3.642776358827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.185641032359e0" y3="6.912805175801e-1" z3="-1.364137612672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217858288205e0" y3="2.145373114077e0" z3="-3.630002953250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403066287931e0" y3="2.874984903382e0" z3="4.890979143484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881475064612e0" y3="-1.411537350431e-2" z3="1.432838794146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652359090797e0" y3="6.864296130119e-1" z3="-2.022441732570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661665944489e0" y3="2.190789097564e0" z3="-6.507123873627e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866439464084e0" y3="2.856966570503e0" z3="3.901105975571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230497956200e1" y3="-5.303160130549e-3" z3="2.352045202030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106728888627e1" y3="7.032788656104e-1" z3="2.462005050525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106763116017e1" y3="2.142903887680e0" z3="3.652512889855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227789599688e1" y3="2.865736206566e0" z3="3.777443967226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471748130037e1" y3="1.970596514194e-2" z3="-5.441955140643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351568491445e1" y3="6.959617233284e-1" z3="9.992477453572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346955237712e1" y3="2.152272298551e0" z3="-7.706426435109e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474086663476e1" y3="2.907638643102e0" z3="-1.650425028579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724178220752e1" y3="-2.480528293929e-2" z3="-3.820488322146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593320337360e1" y3="7.427046946346e-1" z3="-4.275171379960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599069009241e1" y3="2.173165107787e0" z3="-1.729356859099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719160784049e1" y3="2.840123675126e0" z3="-1.075326267643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969415578410e1" y3="2.951640016614e-2" z3="-3.164756352021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846620437319e1" y3="7.427676790060e-1" z3="-1.880269535549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842456625405e1" y3="2.119272223954e0" z3="-1.896156036035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965987782489e1" y3="2.885491721155e0" z3="-3.173268375498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.390374997912e-2" y3="4.243834625717e0" z3="3.101992999345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234694049450e0" y3="4.954818628110e0" z3="3.532464754778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.230113755832e0" y3="6.379974405369e0" z3="5.344316282586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868069751159e-4" y3="7.092034039642e0" z3="5.743644541457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495325340630e0" y3="4.273306214870e0" z3="3.401749351306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.257189192035e0" y3="4.975801391345e0" z3="4.506186219033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245352653006e0" y3="6.373479033331e0" z3="5.433059001865e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478227211670e0" y3="7.109609052329e0" z3="4.192198919066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936801224878e0" y3="4.287443104922e0" z3="1.834150161826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721723955360e0" y3="4.977473342587e0" z3="3.653256184481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730673003722e0" y3="6.401236649216e0" z3="3.433346618065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927712607671e0" y3="7.071355247658e0" z3="9.865414438819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387877582030e0" y3="4.239536199390e0" z3="2.759215221961e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152275741822e0" y3="4.961660088980e0" z3="2.591983796066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164901671546e0" y3="6.385066871302e0" z3="1.989707305986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388705185952e0" y3="7.052416219556e0" z3="1.108254265873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847331403809e0" y3="4.259205595314e0" z3="5.582338453421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612781382816e0" y3="4.956746402145e0" z3="4.585344663476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609249063611e0" y3="6.363393676917e0" z3="3.360726552474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849792234886e0" y3="7.054354376609e0" z3="2.922652201790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229682135386e1" y3="4.260127968949e0" z3="5.199380387077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107449450229e1" y3="4.973378133099e0" z3="6.273576845103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105763111679e1" y3="6.393648960688e0" z3="5.046405124866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230360387169e1" y3="7.121160060150e0" z3="4.232624374808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475195730522e1" y3="4.308869274618e0" z3="2.220070685162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354437769910e1" y3="4.986802743500e0" z3="4.462354009637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354202490285e1" y3="6.399238425160e0" z3="5.007503227238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477385757095e1" y3="7.100984948480e0" z3="3.914526316940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721719881399e1" y3="4.270971182347e0" z3="3.906556867743e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598415498160e1" y3="4.991050741100e0" z3="1.738588146917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597649731590e1" y3="6.389769345244e0" z3="2.565249129285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718909345304e1" y3="7.133191491782e0" z3="-2.928279589217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967698920786e1" y3="4.273053458742e0" z3="1.266074165769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843470618612e1" y3="4.937233704516e0" z3="1.450793481270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848583088435e1" y3="6.385678460259e0" z3="7.381835507817e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969057905688e1" y3="7.105975864381e0" z3="3.878702786568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.397365209264e-2" y3="8.491740888561e0" z3="4.179454378078e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222117795153e0" y3="9.221826744362e0" z3="3.894694884933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224013306908e0" y3="1.065515934944e1" z3="2.615273081141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.980460450813e-2" y3="1.137973900242e1" z3="5.008192220451e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456136838199e0" y3="8.477751927832e0" z3="2.248942607162e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202251706191e0" y3="9.166072907692e0" z3="2.479167361739e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216278228742e0" y3="1.063815780068e1" z3="-2.159228833850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489892571228e0" y3="1.135971925352e1" z3="-4.003878092018e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897502367295e0" y3="8.455080491000e0" z3="-3.665584503309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.628555539813e0" y3="9.202278019710e0" z3="-2.498161578221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685437925519e0" y3="1.065739310676e1" z3="-5.984323944946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915506705748e0" y3="1.133978286986e1" z3="6.329195910707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.413914177198e0" y3="8.467769927629e0" z3="-2.434700769984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156979373004e0" y3="9.228471893257e0" z3="-4.262181556360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152574889924e0" y3="1.064843498159e1" z3="-5.377660896234e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360185511546e0" y3="1.131825070032e1" z3="1.223041888209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838249416752e0" y3="8.449191604311e0" z3="-1.491918463157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620111215319e0" y3="9.220478124074e0" z3="2.378801374262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614326979878e0" y3="1.059305386162e1" z3="8.484056978972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858904758255e0" y3="1.131168450083e1" z3="1.171400798462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232452858755e1" y3="8.454265278637e0" z3="6.269196894887e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111597724374e1" y3="9.189925860826e0" z3="-2.940131625707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357816390e1" y3="1.064219296799e1" z3="-5.725888526216e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228718251357e1" y3="1.134493725614e1" z3="1.848061017269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479800637343e1" y3="8.501156997034e0" z3="1.486146850585e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356419046980e1" y3="9.125982846333e0" z3="-2.233214587357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354414931027e1" y3="1.068575310970e1" z3="-2.964886003908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477971620758e1" y3="1.138279357445e1" z3="-1.769093409762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721593713561e1" y3="8.560993977107e0" z3="2.338578845843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598914118143e1" y3="9.241407440994e0" z3="1.356498040969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599277777639e1" y3="1.066883236780e1" z3="4.130513026683e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723035404577e1" y3="1.134481519394e1" z3="1.361187507436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966464565385e1" y3="8.512338859686e0" z3="4.031532797619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843007100670e1" y3="9.234307915829e0" z3="3.292881253810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843287038761e1" y3="1.065863367206e1" z3="3.121902915266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967843927597e1" y3="1.136677085140e1" z3="3.050296093186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.399256300837e-3" y3="1.276118809956e1" z3="-2.383673079180e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202781376576e0" y3="1.350379497154e1" z3="1.531370938818e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226065864463e0" y3="1.491289683222e1" z3="8.859800533260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.027271634348e-2" y3="1.565078283696e1" z3="-2.892112920041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490943127312e0" y3="1.275602912463e1" z3="2.565302593647e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251758349118e0" y3="1.345654695983e1" z3="-3.012438994617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273709031856e0" y3="1.493556567495e1" z3="-3.404794328256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486789358781e0" y3="1.563375957357e1" z3="1.002526397342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912121073158e0" y3="1.275142640853e1" z3="2.369749331862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689747932100e0" y3="1.346780960877e1" z3="1.780403739664e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.679831987486e0" y3="1.490707992108e1" z3="2.348177786301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912270172060e0" y3="1.560635576835e1" z3="3.412277492269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370858021716e0" y3="1.273715115777e1" z3="2.916109055561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146416278704e0" y3="1.345651495069e1" z3="3.319567170399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150309830898e0" y3="1.487585072004e1" z3="3.441587464036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378458842432e0" y3="1.555057190902e1" z3="2.437486702108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846771188830e0" y3="1.272206143694e1" z3="2.127369077433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598019751277e0" y3="1.344125169971e1" z3="2.706679409317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582365426329e0" y3="1.484636185101e1" z3="2.059632401629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807828268194e0" y3="1.557645340319e1" z3="-1.428318751237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229445587153e1" y3="1.273768438428e1" z3="2.310548105702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106502834473e1" y3="1.341214389347e1" z3="2.179397851768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109202488775e1" y3="1.483353084883e1" z3="-8.778761014240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233341433083e1" y3="1.556551078696e1" z3="6.832896881545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473405850910e1" y3="1.277996256360e1" z3="1.499168400541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352970271703e1" y3="1.346711152874e1" z3="2.407714370081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352384519787e1" y3="1.490279759326e1" z3="2.272270018567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477200297160e1" y3="1.563623303496e1" z3="3.011134993990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726208730305e1" y3="1.278728539542e1" z3="-6.153723955010e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597254123676e1" y3="1.353385768845e1" z3="-2.514052450643e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599858646455e1" y3="1.495098821690e1" z3="3.214230541702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722023188383e1" y3="1.563150913936e1" z3="3.953602240980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968724508024e1" y3="1.279134572817e1" z3="2.827045516835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848231440089e1" y3="1.351371796504e1" z3="2.604483564518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846452246022e1" y3="1.490955763574e1" z3="3.465570716437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969217845930e1" y3="1.562182899933e1" z3="3.009459381181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.719535150025e-4" y3="1.711066887612e1" z3="-5.947587156989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232344535495e0" y3="1.778114067584e1" z3="3.329552112757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217639272930e0" y3="1.919411628205e1" z3="3.300001531976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.038579486716e-2" y3="1.988520272043e1" z3="2.396342519494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473349819538e0" y3="1.703389070471e1" z3="2.759863701779e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267277850079e0" y3="1.777937062424e1" z3="2.114496969374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263476875252e0" y3="1.916455801719e1" z3="2.831982047184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505225932887e0" y3="1.987791078447e1" z3="2.701576098518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901799651230e0" y3="1.701028284999e1" z3="3.312359141533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704889522032e0" y3="1.773687350540e1" z3="3.881886510817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717005759440e0" y3="1.916538208302e1" z3="3.221987615077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945149007290e0" y3="1.988256457216e1" z3="1.979311091223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397438311136e0" y3="1.698221851421e1" z3="-7.830598136561e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118597357698e0" y3="1.773414224671e1" z3="-1.221031109118e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160716545206e0" y3="1.918148818865e1" z3="1.711845453742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382992664495e0" y3="1.985538298451e1" z3="1.118267395706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845362924120e0" y3="1.703330951607e1" z3="6.087280319568e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640288301032e0" y3="1.773674199250e1" z3="1.022965075808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628388068672e0" y3="1.913552328881e1" z3="1.294974779778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858491895774e0" y3="1.983566637670e1" z3="1.700936713036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229804276094e1" y3="1.699048449361e1" z3="-2.302297528531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105766385547e1" y3="1.772086955310e1" z3="2.336330747375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108121841426e1" y3="1.912473968187e1" z3="1.381068062510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237078216e1" y3="1.985132833964e1" z3="1.503315820330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479208181148e1" y3="1.703417926869e1" z3="2.264724196750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358085856735e1" y3="1.774471923875e1" z3="-1.588600970396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354420248810e1" y3="1.918400796207e1" z3="6.531826596045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475521105609e1" y3="1.988028161211e1" z3="3.238505310308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722576559817e1" y3="1.705110267802e1" z3="4.323251149239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599825055896e1" y3="1.775243789110e1" z3="3.103075549543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600534712929e1" y3="1.916583268407e1" z3="1.013712101989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721642674376e1" y3="1.984311797195e1" z3="3.308859648592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968631242606e1" y3="1.706051635942e1" z3="3.836166590098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845319350316e1" y3="1.776814558442e1" z3="4.276367258526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844440172120e1" y3="1.917490133083e1" z3="2.635447955357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967087463788e1" y3="1.989757773268e1" z3="2.111155653772e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.360684333747e-1" y3="1.654939408042e1" z3="-1.420886851702e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679967522820e0" y3="1.730927092154e1" z3="-1.297332726255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300790765120e1" y3="1.735860411922e1" z3="-1.451403547978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.366821181428e0" y3="1.417362620377e1" z3="-1.573084396664e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042865369401e1" y3="1.514064272942e1" z3="-1.380081319223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663459883016e1" y3="1.324170207889e1" z3="-1.297441682500e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147938578414e0" y3="9.743448209741e0" z3="-1.351115212554e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905957259671e0" y3="8.826886852364e0" z3="-1.594206540612e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355113853514e1" y3="9.859978593350e0" z3="-1.469365010414e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090015814695e0" y3="8.700316601533e0" z3="-1.544357347848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043903333919e1" y3="8.682573659590e0" z3="-1.477254639505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789149076338e1" y3="6.795930154129e0" z3="-1.258873377069e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775566762555e0" y3="2.634104586804e0" z3="-1.594044657124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537638560956e0" y3="2.641261402164e0" z3="-1.532426833782e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394359437659e1" y3="2.618233023761e0" z3="-1.381605088074e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279214418237e0" y3="1.469262626196e0" z3="-1.467813091310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.780883092142e0" y3="1.520462563168e0" z3="-1.376544474584e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656718288760e1" y3="2.579986325390e-1" z3="-1.636848008658e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.012,-.0095,.0134;-1.1903,.6981,-.1261;-1.1573,2.1459,-.3803;.0333,2.8956,.0195;2.5171,.0015,.0461;1.2704,.6817,-.2542;1.2761,2.1987,-.1975;2.5163,2.8739,.1104;4.9532,.0212,.0123;3.7106,.7253,-.0465;3.6878,2.1478,-.0502;4.9107,2.8957,-.2393;7.3795,-.0117,-.0364;6.1856,.6913,-.1364;6.2179,2.1454,-.363;7.4031,2.875,.0489;9.8815,-.0141,.1433;8.6524,.6864,-.2022;8.6617,2.1908,-.0651;9.8664,2.857,.3901;12.305,-.0053,.2352;11.0673,.7033,.2462;11.0676,2.1429,.3653;12.2779,2.8657,.3777;14.7175,.0197,-.0544;13.5157,.696,.0999;13.4696,2.1523,-.0771;14.7409,2.9076,-.165;17.2418,-.0248,-.382;15.9332,.7427,-.4275;15.9907,2.1732,-.1729;17.1916,2.8401,-.1075;19.6942,.0295,-.0316;18.4662,.7428,-.188;18.4246,2.1193,-.1896;19.6599,2.8855,-.3173;.0139,4.2438,.3102;-1.2347,4.9548,.3532;-1.2301,6.38,.5344;.001,7.092,.5744;2.4953,4.2733,.3402;1.2572,4.9758,.4506;1.2454,6.3735,.5433;2.4782,7.1096,.4192;4.9368,4.2874,.1834;3.7217,4.9775,.3653;3.7307,6.4012,.3433;4.9277,7.0714,.0987;7.3879,4.2395,.2759;6.1523,4.9617,.2592;6.1649,6.3851,.199;7.3887,7.0524,.1108;9.8473,4.2592,.5582;8.6128,4.9567,.4585;8.6092,6.3634,.3361;9.8498,7.0544,.2923;12.2968,4.2601,.5199;11.0745,4.9734,.6274;11.0576,6.3936,.5046;12.3036,7.1212,.4233;14.752,4.3089,.222;13.5444,4.9868,.4462;13.542,6.3992,.5008;14.7739,7.101,.3915;17.2172,4.271,.0391;15.9842,4.9911,.1739;15.9765,6.3898,.2565;17.1891,7.1332,-.0293;19.677,4.2731,.1266;18.4347,4.9372,.1451;18.4858,6.3857,.0074;19.6906,7.106,.3879;-.024,8.4917,.4179;-1.2221,9.2218,.3895;-1.224,10.6552,.2615;-.0198,11.3797,.0501;2.4561,8.4778,.2249;1.2023,9.1661,.0248;1.2163,10.6382,-.2159;2.4899,11.3597,-.04;4.8975,8.4551,-.3666;3.6286,9.2023,-.2498;3.6854,10.6574,-.0598;4.9155,11.3398,.0633;7.4139,8.4678,-.2435;6.157,9.2285,-.4262;6.1526,10.6484,-.0538;7.3602,11.3183,.1223;9.8382,8.4492,-.1492;8.6201,9.2205,.0238;8.6143,10.5931,.0848;9.8589,11.3117,.1171;12.3245,8.4543,.0627;11.116,9.1899,-.294;11.0836,10.6422,-.0573;12.2872,11.3449,.0185;14.798,8.5012,.1486;13.5642,9.126,-.2233;13.5441,10.6858,-.2965;14.7797,11.3828,-.0177;17.2159,8.561,.2339;15.9891,9.2414,.1356;15.9928,10.6688,.0413;17.2304,11.3448,.1361;19.6646,8.5123,.4032;18.4301,9.2343,.3293;18.4329,10.6586,.3122;19.6784,11.3668,.305;-.0074,12.7612,-.0238;-1.2028,13.5038,.1531;-1.2261,14.9129,.0886;-.0203,15.6508,-.2892;2.4909,12.756,.0257;1.2518,13.4565,-.3012;1.2737,14.9356,-.3405;2.4868,15.6338,.1003;4.9121,12.7514,.237;3.6897,13.4678,.178;3.6798,14.9071,.2348;4.9123,15.6064,.3412;7.3709,12.7372,.2916;6.1464,13.4565,.332;6.1503,14.8759,.3442;7.3785,15.5506,.2437;9.8468,12.7221,.2127;8.598,13.4413,.2707;8.5824,14.8464,.206;9.8078,15.5765,-.1428;12.2945,12.7377,.2311;11.065,13.4121,.2179;11.092,14.8335,-.0878;12.3334,15.5655,.0683;14.7341,12.78,.1499;13.5297,13.4671,.2408;13.5238,14.9028,.2272;14.772,15.6362,.3011;17.2621,12.7873,-.0615;15.9725,13.5339,-.0251;15.9986,14.951,.3214;17.2202,15.6315,.3954;19.6872,12.7913,.2827;18.4823,13.5137,.2604;18.4645,14.9096,.3466;19.6922,15.6218,.3009;-.0009,17.1107,-.0595;-1.2323,17.7811,.333;-1.2176,19.1941,.33;.0204,19.8852,.2396;2.4733,17.0339,.276;1.2673,17.7794,.2114;1.2635,19.1646,.2832;2.5052,19.8779,.2702;4.9018,17.0103,.3312;3.7049,17.7369,.3882;3.717,19.1654,.3222;4.9451,19.8826,.1979;7.3974,16.9822,-.0783;6.1186,17.7341,-.0012;6.1607,19.1815,.1712;7.383,19.8554,.1118;9.8454,17.0333,.0609;8.6403,17.7367,.1023;8.6284,19.1355,.1295;9.8585,19.8357,.1701;12.298,16.9905,-.2302;11.0577,17.7209,.0234;11.0812,19.1247,.1381;12.3124,19.8513,.1503;14.7921,17.0342,.2265;13.5809,17.7447,-.1589;13.5442,19.184,.0653;14.7552,19.8803,.0324;17.2258,17.0511,.4323;15.9983,17.7524,.3103;16.0053,19.1658,.1014;17.2164,19.8431,.0331;19.6863,17.0605,.3836;18.4532,17.7681,.4276;18.4444,19.1749,.2635;19.6709,19.8976,.2111;-.1361,16.5494,-1.4209;6.68,17.3093,-1.2973;13.0079,17.3586,-1.4514;1.3668,14.1736,-1.5731;10.4287,15.1406,-1.3801;16.6346,13.2417,-1.2974;1.1479,9.7434,-1.3511;6.906,8.8269,-1.5942;13.5511,9.86,-1.4694;4.09,8.7003,-1.5444;10.439,8.6826,-1.4773;17.8915,6.7959,-1.2589;-1.7756,2.6341,-1.594;5.5376,2.6413,-1.5324;13.9436,2.6182,-1.3816;1.2792,1.4693,-1.4678;8.7809,1.5205,-1.3765;16.5672,.258,-1.6368;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6258243</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6088580</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298018</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6320967</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6246655</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268965</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6255524</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6138832</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298871</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6257461</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6227671</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6256576</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6252607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300378</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6256797</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6255089</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299272</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6257055</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6256512</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298834</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.625537</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-4.323889224428e-2 5.498604379544e-2 -1.201297077119e-2 6.378251552627e-2 3.655948357449e-2 -1.074571694839e-2 1.638096787631e-1 -3.933277903929e-2 2.348179911594e-2 -6.435198114564e-2 -9.010710766012e-2 -4.882466608070e-2 -3.025899939750e-2 -3.116112691130e-2 -1.196339320003e-2 -2.825780526537e-2 4.965745612104e-2 -2.252135165040e-2 4.978352122370e-3 -2.167283844714e-2 -1.067587413501e-2 -3.617106438707e-3 -6.808881440978e-2 -1.229049710879e-2 -5.066519445228e-2 -1.036408556890e-2 1.846850308611e-2 9.405701890536e-2 -2.197551982606e-2 1.089442610971e-2 -5.433385051926e-3 2.631558709196e-2 -8.140289247501e-3 1.961208786852e-2 4.099503939268e-2 1.529531892615e-2 4.619697249673e-2 -4.415009713780e-2 4.502257207884e-3 -9.178303281261e-2 5.877815156326e-2 8.361113580329e-3 -1.298783919436e-2 -3.812797058313e-2 3.356791993154e-4 -1.039004380469e-3 9.649681623745e-2 1.421571137868e-2 -2.580878031034e-3 -5.401569703394e-2 
5.218021356427e-4 2.021584280321e-2 2.971538550831e-2 -4.315657275446e-3 6.370349867553e-2 -3.618953748409e-2 -2.033493726370e-2 2.391335839616e-2 2.086273728237e-2 9.186613995078e-3 -9.418996391110e-2 -1.100389873165e-1 3.125145635915e-2 1.535563221118e-2 7.680102799594e-2 -8.771839695248e-3 -2.397230838974e-2 -2.170649903370e-2 1.196189881970e-3 -4.899970122195e-2 3.567160257910e-2 8.994088926553e-3 5.810460242447e-2 -7.538104470914e-2 -2.593599156472e-2 5.616242643443e-2 1.438788364640e-1 -1.539365628624e-2 3.581113943738e-2 -2.833905489086e-2 -2.958719252915e-2 -5.165498267666e-2 -6.398010123179e-2 -4.032750494398e-2 -6.953398898686e-2 -1.086198892035e-2 -3.149900688858e-2 3.130170761481e-2 -2.534380563728e-2 -3.597175009102e-2 5.701041461235e-2 -4.459227578084e-2 -4.146247523853e-2 -2.189962878798e-2 -2.072094838671e-2 2.231350280982e-2 -5.935885816091e-2 -6.858268064202e-2 2.970225504113e-2 3.304556342939e-2 -6.533750483402e-3 1.085421426924e-2 4.716187853011e-3 9.108236475237e-2 -1.207907982563e-2 
-1.180613244653e-1 -7.714390982425e-2 -2.342116161783e-2 1.043824213492e-1 6.292358737895e-2 2.344819493809e-2 -1.066629662778e-1 -1.075112191217e-2 -2.341580367155e-2 1.260931412246e-1 1.760749531122e-2 -2.179209914950e-2 -2.191548168497e-2 -3.226578175203e-2 -1.566206449981e-3 9.639491169321e-2 8.087918091653e-2 3.409739065686e-2 -1.066042241082e-1 -1.900412376267e-2 -2.318771726871e-2 -4.554330568877e-3 2.578447154353e-2 -6.840661156447e-3 -2.488599199397e-2 1.186670142491e-1 -3.368706578226e-2 3.956020799983e-2 -5.411512749696e-2 9.847231807737e-3 -8.877004897658e-2 2.367673130079e-2 3.845940533162e-2 1.421000795222e-2 -4.327997633255e-2 5.433186527625e-3 7.270150125501e-3 1.366884896579e-2 3.892919068727e-6 2.634617788929e-2 -4.436589123611e-2 5.013693697421e-3 -4.807642014238e-2 4.945239071720e-2 -2.165430911413e-2 -5.898727700531e-2 -1.088768994986e-1 -5.491570399942e-3 7.160380656842e-2 1.078888039692e-3 -3.434060207971e-2 -1.004574983750e-1 -6.905551986247e-2 -9.694184958104e-3 5.596623789573e-2 
1.066935947215e-2 2.594595644444e-2 -1.368216323940e-2 4.108876309594e-3 7.075497540177e-3 -2.713341298976e-2 -3.771144362021e-2 -4.113067720699e-3 2.968093424079e-2 -3.542756601733e-2 -4.846819386683e-3 3.283197266570e-2 -5.381358659109e-3 5.385552562460e-3 -2.471179980438e-2 3.672972143428e-2 8.916417150042e-3 6.966538449589e-2 -7.873363983746e-2 -1.630870577463e-2 6.212354196802e-2 6.521354448478e-2 5.508714818114e-4 -3.988134642319e-2 3.805087435659e-2 3.013863222675e-2 5.456437221570e-2 5.077277925953e-2 -2.516433252291e-2 -1.047642256668e-1 -6.031765593117e-2 -1.885978667512e-3 9.515778048513e-2 3.835270306223e-2 1.163751297936e-2 -7.248186334280e-2 -1.288663405985e-2 5.003103533700e-2 4.262841481451e-2 -3.015278026189e-3 8.379352217116e-3 -6.021510597812e-3 -2.619751085971e-2 2.635558786124e-3 6.506895647230e-2 5.259084856211e-2 1.393925687910e-2 -1.251094019495e-2 1.766943017025e-2 -1.605565093531e-2 2.266599317193e-2 2.895847591650e-3 1.714044953110e-2 -1.143121167636e-1 -2.009395787241e-2 
-6.016188472957e-3 2.120807206423e-2 -6.686342209587e-2 1.185643159151e-2 -8.685707254626e-2 -8.285230241305e-3 -1.604593765154e-3 1.468412316496e-2 6.308679935250e-2 2.735987616613e-2 -3.938514288251e-2 -4.500880821374e-2 1.950285264961e-2 7.995239729759e-3 -9.750032936852e-2 -9.068334577745e-3 -2.281968010311e-2 3.151056867025e-2 1.135226054839e-3 8.127342990196e-2 6.186994129471e-3 1.187893193047e-2 -1.086123291912e-1 5.204476771815e-2 6.103803803604e-3 -1.808861712992e-2 -3.245918398256e-2 6.455294495804e-2 3.721729977421e-2 2.208771085466e-2 -1.120684424536e-2 6.143814424862e-2 -1.013647278147e-1 -9.874320530277e-3 -4.605937069763e-2 2.187627970753e-2 2.146267309622e-2 2.215984551656e-2 5.723959605087e-2 -1.951154811798e-2 -1.315327961958e-2 -1.673639142544e-2 -2.030913334477e-2 -1.612409261662e-2 -7.627802576787e-3 -9.128034510022e-4 1.309537771155e-1 -8.649363488576e-2 -8.442207974026e-3 5.232609596740e-2 1.997698442185e-2 -2.163297676708e-2 2.297311248049e-2 9.404155988192e-3 -9.194933098470e-3 
-1.289203750864e-1 4.239863439758e-2 -2.593186338140e-3 -7.249160029067e-2 2.396332491471e-2 -6.473174663672e-3 2.615794096242e-2 4.554570266400e-2 8.555339763460e-3 -1.227582862514e-1 -7.217560492894e-2 -3.574252863832e-2 8.000450478395e-2 -1.037253335422e-2 -7.583422535715e-3 -2.613727029551e-2 4.445059400491e-2 5.767380487345e-3 -1.253572397679e-2 -2.535488564978e-2 1.294486039508e-2 -2.512706067939e-2 1.102021340497e-2 -9.804515476956e-3 2.851037900493e-2 1.556414638080e-2 2.156245212690e-2 5.815682360861e-3 -7.496032771386e-2 3.363678172538e-2 7.252067735492e-2 4.280077874927e-2 -2.126026022116e-3 -2.329777747402e-2 5.103763234040e-2 -2.875602536607e-2 6.538346660109e-2 3.340544883192e-2 -1.749859713216e-3 8.684632071243e-4 -5.808798159224e-2 5.557922144978e-2 6.697755087250e-2 9.593568272543e-2 1.075654444232e-2 -2.446444817971e-2 -8.622940313123e-2 3.113471703484e-2 8.991656793967e-3 8.252349464946e-2 2.035451188045e-2 -8.854791315021e-2 -2.753009425102e-2 1.109679477654e-3 -4.833275479159e-2 
-6.823847503990e-3 1.185315888088e-3 -1.317421642718e-3 1.437340542556e-2 3.790158501089e-3 1.353504465222e-2 -7.424925132774e-3 2.934357304716e-3 -8.654165041134e-2 -2.024579412703e-3 -3.188931896892e-2 7.775410869695e-2 3.683584819709e-2 1.125513812660e-2 8.699781827880e-2 -3.716066203865e-2 4.540919427712e-2 6.660090296325e-2 1.722481321892e-2 3.246836901309e-2 -6.004474225210e-2 -1.009362619581e-2 -7.046887712197e-3 1.149020801070e-2 5.830111764118e-2 3.083352703377e-2 -6.952968057706e-2 1.711045433334e-2 -1.865882815347e-2 1.310868693691e-1 -5.457165875000e-2 3.513555403714e-3 -4.047175421233e-2 -6.915058752886e-2 -3.213132264707e-2 -5.191437914516e-2 1.003575783695e-1 -1.222211927513e-2 1.328371113402e-2 -5.720492013150e-2 -2.494714324817e-2 -4.244501729235e-2 -1.549021224629e-2 -7.709919935063e-4 4.638481066527e-2 3.933954787551e-2 -7.116705455630e-3 -2.294146217318e-2 6.920723848427e-3 -9.737371397456e-3 6.362281731311e-2 -6.799035062576e-3 -1.457221314047e-2 -4.378278607976e-2 -4.866064270426e-2 
1.847277747976e-2 -9.950386497656e-3 1.080395810932e-1 1.266954350727e-2 7.831358693588e-2 -1.468145879418e-3 2.729798202011e-3 1.303708130940e-2 4.065536692966e-2 -4.364953365565e-2 -3.794991747616e-3 7.015219195843e-3 -3.686795195226e-2 -3.840406829606e-2 8.618316752642e-2 4.755776077082e-3 -3.109859105317e-3 6.231605259340e-2 -8.185341811746e-3 -3.305988018727e-2 -1.861251121886e-2 4.382065104144e-2 7.152410270215e-2 -1.039159851521e-2 7.105759780665e-3 3.946742966361e-3 4.905779213510e-2 5.214408639979e-3 -1.299675956156e-2 -4.195823332192e-2 -2.039413821166e-2 -2.900470404798e-2 3.712669183741e-2 -9.290612200148e-3 -4.211750009072e-2 -9.696456558017e-2 -2.836367869767e-2 2.660929041792e-2 5.078465091661e-2 1.680269169448e-2 4.226967474054e-3 2.145064333812e-2 -3.818538712936e-3 9.268196074763e-4 -5.620324261331e-2 7.155618269698e-3 -1.149434906817e-2 6.074770588864e-2 -1.769621473852e-2 3.508404315976e-2 -1.887481496334e-2 1.126605815832e-2 6.397813559863e-2 2.432071968104e-2 4.757905313807e-3 
-4.087843508291e-3 3.661680583833e-2 2.917796588950e-2 -1.082043061492e-1 -5.305569309017e-2 1.033510938002e-2 2.012728538668e-2 -1.000682065288e-2 -6.312008372312e-3 -5.156410963867e-2 -2.936054661876e-3 -3.283275830075e-2 -9.978272254470e-3 2.528261720806e-2 -7.643827022742e-3 4.281573723017e-2 1.704110088587e-2 2.103918482109e-3 -4.364298054508e-2 -7.317994469447e-2 3.839857138406e-3 2.442882863204e-2 -6.000427383441e-2 -4.811399807566e-3 -5.114327934505e-2 5.359741514266e-2 -9.243284318930e-3 5.058122371941e-2 5.348089408069e-2 -9.748653964837e-3 -8.983248843825e-2 6.661887492642e-2 2.130292347173e-2 5.255249188558e-2 3.037304201747e-3 4.568324145570e-2 5.875803407346e-2 1.162052397269e-2 -1.860896572952e-2 8.088871982780e-2 -9.277235257444e-2 -1.367878759255e-2 -5.468109411323e-2 6.510689091815e-2 4.931756546620e-3 9.453287980200e-2 -1.646858629393e-2 -3.410948130622e-3 -8.849967247280e-2 -6.701608953635e-3 2.648408637616e-2 9.574703461726e-3 -9.646250135229e-2 -9.053123055361e-3 6.015422485222e-2 
8.116387018744e-2 4.723960767882e-2 -8.077573544354e-3 -1.542385357290e-2 -5.781624078614e-2 -3.753035256174e-2 5.130863695099e-2 2.594970678672e-2 -4.795321652837e-2 -7.362930140582e-2 4.113477605102e-3 6.032182752658e-2 4.713872111306e-2 2.507892612850e-2 -1.619368462720e-2 -4.738611220185e-2 -1.054069883856e-2 1.073779161868e-2 6.653263311303e-2 -2.350578194092e-2 -4.764611237062e-2 -3.687749611132e-2 8.610248010338e-3 1.555558326134e-2 5.275828205357e-2 -1.946984594746e-2 -3.700146484637e-2 -2.435469524194e-2 9.589232186458e-3 8.887514609386e-2 -1.728580980258e-2 -7.613098271247e-3 -6.052553523419e-2 -1.364170297703e-2 1.646615739153e-2 -2.409731484275e-2 4.626740965810e-2 1.620844872067e-2 5.212277791922e-3 -5.829424749287e-3 -2.708832012385e-3 -6.417064158395e-2 -2.632973081727e-2 -8.975288589529e-3 4.433670414109e-2 9.586335536500e-3 2.287071754557e-2 5.994329514828e-2 3.598053373328e-4 -1.602802408700e-2 2.182131169481e-2 -2.802454108068e-2 4.116342421488e-2 -3.151429650212e-2 3.759000392048e-2 
-3.132389020850e-3 6.852532373504e-4 -1.479102526920e-2 5.100825898998e-2 -2.309921473322e-2 1.912941133595e-2 -3.570533750347e-2 1.964608859571e-3 -3.135558095258e-2 -4.356912346895e-3 -2.335639037833e-2 6.279703129386e-3 2.273181608168e-2 -2.820991800559e-2 1.710613895374e-3 -3.524424894975e-2 1.317261949517e-2 -2.141902184408e-2 6.269673660137e-3 -5.828440200442e-3 -1.537716374132e-2 -6.414724715628e-2 2.281855412720e-2 2.152366787826e-2 -7.166584511815e-2 2.681814628620e-2 3.765928618060e-2 2.989164171828e-2 -6.812133380159e-3 -2.463943022758e-3 -3.098810574541e-2 -5.196812500470e-3 4.613049261982e-2 4.266390435159e-3 2.524660082463e-2 3.591717761397e-3 -4.346186983636e-2 -2.024793967838e-2 7.022354456649e-3 3.065686715436e-2 7.432274322168e-3 -1.904330872846e-2 2.592816015213e-2 -4.537639203488e-2 2.250299297593e-2 1.176267339236e-2 -1.853925633818e-2 1.062229499314e-2 5.644038968551e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.473335761490e-2 1.324555504098e-1 -2.783131485606e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.638096787631e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.457345988036e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.638096787631e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015929127716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954033875014e-1 5.086501360962e-1 4.663050849110e-1 7.503962621766e-1 4.554309046388e-1 4.993222038613e-1 1.891171183418e-1 4.875322302163e-1 4.893169941043e-2 3.150107427066e-2 6.726581146444e-3 3.116583531666e-2 4.544660982868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022522577369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030817361071e-1 5.035280343603e-1 4.689538685970e-1 7.635527285150e-1 4.578264205364e-1 4.723539017802e-1 1.831666364196e-1 5.077709025546e-1 4.621484389183e-2 2.645493088469e-2 5.703754259251e-3 3.506689042867e-2 4.884792903445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989410138578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902253506414e-1 5.856716338815e-1 3.927045990310e-1 5.795933329806e-1 4.018742781987e-1 5.354994012237e-1 3.053648959702e-1 5.094528573901e-1 4.949366318077e-2 6.441024877724e-2 6.214750972321e-2 5.680145360507e-2 5.617091397425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033338175244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160958346168e-1 4.986948444898e-1 4.709201447758e-1 7.516115497581e-1 4.933732945860e-1 4.929218131120e-1 1.957251312841e-1 4.549499277296e-1 4.798879280551e-2 2.823503205327e-2 1.251082251153e-2 2.578370363245e-2 4.452728388902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013079680458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941974924052e-1 5.091724525002e-1 4.550408001265e-1 7.561639894306e-1 4.578478579302e-1 5.019593518698e-1 1.898753988735e-1 4.880220945130e-1 4.760149072876e-2 3.051865089440e-2 6.620681018907e-3 2.953086310166e-2 4.652855706498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996107161237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002337816533e-1 5.811299435529e-1 4.038000783187e-1 5.925073985042e-1 3.971826115133e-1 4.871849037042e-1 2.932916378641e-1 5.561251733098e-1 5.628635716351e-2 5.566247368567e-2 6.039390704011e-2 6.263697396192e-2 4.967192096496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984094048900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974598821573e-1 5.836227536829e-1 3.972129919949e-1 5.834196797937e-1 3.884304105621e-1 4.991208436145e-1 2.881755777030e-1 5.639782829567e-1 5.345025509094e-2 5.021854827715e-2 6.454542272092e-2 6.426751537696e-2 5.019188496897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017228391694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903458126120e-1 5.104216776678e-1 4.577845708725e-1 7.584891560171e-1 4.594083959574e-1 4.971302397851e-1 1.923726898643e-1 4.872066856303e-1 4.766880964691e-2 3.160517902838e-2 7.069616461070e-3 3.075700011519e-2 4.696855803613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989157068926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806387966535e-1 5.175049312962e-1 4.570857283288e-1 7.516579633625e-1 4.329079505157e-1 4.956272949869e-1 1.807212184276e-1 5.107358573748e-1 4.707995208026e-2 3.057591897470e-2 3.826652875066e-3 3.415264139901e-2 4.664216265069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998801848288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758135822606e-1 5.204373860610e-1 4.437472342916e-1 7.526523425326e-1 4.534914668942e-1 5.034413987501e-1 1.799088001468e-1 5.014676966562e-1 4.664236268790e-2 3.506085866146e-2 3.446915999461e-3 3.422388238555e-2 4.846792096032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009001535831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951052872560e-1 5.098420242281e-1 4.285375568916e-1 7.468856505643e-1 4.725294626646e-1 5.160659163013e-1 1.890478887205e-1 4.852070889117e-1 4.655288506510e-2 3.483706787612e-2 6.564263408545e-3 2.879197899693e-2 4.903446494580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975273198692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927099287563e-1 5.838982205922e-1 4.065748649088e-1 5.725260532751e-1 3.819241066504e-1 5.391344352579e-1 2.980019322520e-1 5.220514787681e-1 4.953887603312e-2 5.711017272059e-2 6.789379499742e-2 5.310858619232e-2 5.080074828781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019630891276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972589969944e-1 5.067089992801e-1 4.614282873306e-1 7.686819808550e-1 4.516090210950e-1 4.996683705270e-1 1.799973687489e-1 4.924367217916e-1 4.831579363738e-2 3.187931902022e-2 4.234159912907e-3 3.047847343878e-2 4.693339864461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019615676907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998419415947e-1 5.055606919754e-1 4.667425273688e-1 7.586167640000e-1 4.604441090595e-1 4.741840963797e-1 1.842392691255e-1 5.079551220605e-1 4.530584857820e-2 2.704089123655e-2 5.215693142286e-3 3.572458505332e-2 4.874413733246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996399208541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930219472410e-1 5.823619567539e-1 3.945423347577e-1 5.938171317695e-1 4.090531278212e-1 5.329642171107e-1 3.040919920224e-1 4.978296358465e-1 5.045726615578e-2 6.327444913220e-2 5.972255225257e-2 5.813713848147e-2 5.712545919583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033740993584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143331465657e-1 4.987645211164e-1 4.670261149220e-1 7.569801265409e-1 4.793747382684e-1 4.958126227500e-1 1.964918811634e-1 4.645334842977e-1 4.773757932062e-2 2.979488023272e-2 1.105954387679e-2 2.562144846590e-2 4.621090606326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013247306571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948165001353e-1 5.100578736508e-1 4.535800235172e-1 7.550562874509e-1 4.677731641016e-1 5.057460335806e-1 1.849077400946e-1 4.802272984814e-1 4.727720445617e-2 3.288396124091e-2 5.860422054626e-3 2.851156502349e-2 4.654923278336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992840263225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959444992748e-1 5.835231902531e-1 3.885303811453e-1 6.002002112902e-1 3.962607245688e-1 4.973988207701e-1 2.922126019200e-1 5.536200247590e-1 5.831518624090e-2 5.890274437843e-2 5.667022999310e-2 6.083261290150e-2 5.042903572953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978170327268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.958479549867e-1 5.847169442118e-1 4.085643668664e-1 5.640440454023e-1 3.919810292918e-1 4.984812793019e-1 2.960561201559e-1 5.589010062686e-1 5.111404229946e-2 4.653706247834e-2 6.880171290088e-2 6.448580332344e-2 4.863895978033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012986034849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909309143632e-1 5.110636476820e-1 4.624898009614e-1 7.483870779169e-1 4.671371163800e-1 4.966590136683e-1 1.968833605407e-1 4.779101741829e-1 4.768147008566e-2 3.056794896422e-2 8.362388608319e-3 2.919787916289e-2 4.571524233301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997587070810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783284222865e-1 5.186404307957e-1 4.479172047021e-1 7.598358925529e-1 4.440245787934e-1 5.061271594773e-1 1.751104022367e-1 5.034136407787e-1 4.794808985152e-2 3.244798080727e-2 2.060103365896e-3 3.479790737586e-2 4.693525778654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999767506216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826771639888e-1 5.163066273208e-1 4.451005059907e-1 7.553411375689e-1 4.501048848636e-1 4.993269199468e-1 1.792577792865e-1 5.059938946261e-1 4.555194967943e-2 3.331362921249e-2 3.111513958178e-3 3.485375370297e-2 4.882774607102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994300044642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791189690620e-1 5.191980265367e-1 4.388090766425e-1 7.482733277289e-1 4.478628373273e-1 5.048447579552e-1 1.806738378132e-1 5.080094873332e-1 4.553301444797e-2 3.321526189911e-2 3.025250023171e-3 3.559257456064e-2 5.014362331214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015991562358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946364941024e-1 5.097259917922e-1 4.519994765536e-1 7.540677958861e-1 4.878009675158e-1 5.029206547689e-1 1.890050692986e-1 4.657057615121e-1 4.661981936604e-2 3.217587623660e-2 8.283918768675e-3 2.665816973434e-2 4.639156682235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011259910296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972472671584e-1 5.082940422847e-1 4.519242586200e-1 7.388629199227e-1 4.725974578844e-1 5.013194522600e-1 1.950535258381e-1 4.833258680329e-1 4.656675263579e-2 3.410266926549e-2 7.446953840048e-3 2.729045809969e-2 4.722828445416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024339814337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979164427097e-1 5.057850975119e-1 4.661585282252e-1 7.721227810761e-1 4.539609340410e-1 4.775580799825e-1 1.802254698393e-1 5.082238280949e-1 4.649302066336e-2 2.651550867073e-2 5.158862704941e-3 3.503453757029e-2 4.918672324737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984767850671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936441953293e-1 5.874681377520e-1 3.866115358487e-1 5.599802029504e-1 4.258428338502e-1 5.429994525773e-1 2.999889329875e-1 5.065907691111e-1 4.698094857691e-2 6.377508558326e-2 6.832747288494e-2 4.994714228295e-2 5.261114093613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973705215584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871531957114e-1 5.902138579099e-1 3.996046931874e-1 5.935956656808e-1 3.651794842099e-1 5.432544304243e-1 2.847103517744e-1 5.303011526996e-1 5.247929271086e-2 5.415210151550e-2 5.428429350059e-2 6.581247544722e-2 5.296422081196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982557341141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989834176153e-1 5.802476781869e-1 4.040675380508e-1 5.856884922201e-1 3.989026657825e-1 5.336247396350e-1 2.956555657280e-1 5.077117820417e-1 5.006080076412e-2 5.709483628081e-2 6.423277268969e-2 5.459012332535e-2 5.169692882066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991082105187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957593607650e-1 5.808095223444e-1 3.987515889075e-1 5.874866725605e-1 4.068516305784e-1 5.316405165188e-1 3.014175297967e-1 5.039181834515e-1 5.026840474972e-2 6.434341169960e-2 6.073807774988e-2 5.445744165659e-2 5.463976440818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033066268271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157838328840e-1 4.972802755911e-1 4.642870795544e-1 7.797520511927e-1 4.631473643397e-1 4.764352055685e-1 1.738114501995e-1 5.023866759173e-1 4.703174918284e-2 2.679619127262e-2 5.941317056170e-3 3.205723191199e-2 4.835584360046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999914122809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763056424441e-1 5.175292176897e-1 4.475457553092e-1 7.542161547924e-1 4.459926874743e-1 4.972477199748e-1 1.830118665640e-1 5.091703721601e-1 4.634326629948e-2 3.393053380866e-2 2.583906273665e-3 3.776733907630e-2 4.826966094247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994410721569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790707051736e-1 5.175856423222e-1 4.574832657102e-1 7.461728116831e-1 4.366487438455e-1 4.940284425959e-1 1.856468297317e-1 5.114521463422e-1 4.693729424114e-2 3.202026079908e-2 4.329164869063e-3 3.606523568816e-2 4.697017856747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012212042892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927412636994e-1 5.099278924148e-1 4.404681792623e-1 7.556081699502e-1 4.700805403316e-1 5.159885550009e-1 1.853795589085e-1 4.784733890259e-1 4.964470885806e-2 3.500682483997e-2 5.338107860014e-3 2.775764771737e-2 4.579720502269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009951823984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982200605087e-1 5.077883694115e-1 4.422850378879e-1 7.599164811650e-1 4.632952549571e-1 5.149445402892e-1 1.792909278134e-1 4.819417496119e-1 4.990534492201e-2 3.365067831363e-2 4.718615571988e-3 2.860080726476e-2 4.539395626755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972967253581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901179300227e-1 5.867446698071e-1 4.034971845021e-1 5.734271207296e-1 3.840632196955e-1 5.375685417819e-1 2.964165332249e-1 5.240559231515e-1 5.062122640417e-2 5.648508724907e-2 6.437155869495e-2 5.483760210003e-2 5.076065621787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995557137968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811352993841e-1 5.157997745438e-1 4.622266028642e-1 7.496613464951e-1 4.464772827839e-1 4.920737243282e-1 1.885294741826e-1 4.945477756302e-1 4.810623310121e-2 3.401017273138e-2 5.120831371113e-3 3.264013661365e-2 4.522848393846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997166886010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837228997466e-1 5.148566478102e-1 4.507213413257e-1 7.586370647820e-1 4.551090081430e-1 4.920954974395e-1 1.811108608133e-1 4.982895362109e-1 4.629613582107e-2 3.150018388352e-2 4.600207419896e-3 3.355315210389e-2 4.667435051086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000688874352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797092055109e-1 5.179587074285e-1 4.500398893131e-1 7.603597161336e-1 4.593010735783e-1 4.969907325123e-1 1.761110458828e-1 4.955215448562e-1 4.625899467624e-2 3.409554513565e-2 2.806980222432e-3 3.370511274627e-2 4.783032635535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996077850717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839748302130e-1 5.162278089629e-1 4.558969080972e-1 7.640347925940e-1 4.449532656598e-1 4.954217775997e-1 1.717122781860e-1 5.001938756885e-1 4.756886304059e-2 3.491913742663e-2 1.969565680164e-3 3.270862350696e-2 4.649612406159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000763383711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827799163695e-1 5.147493764924e-1 4.523349983080e-1 7.642041065460e-1 4.472962210018e-1 4.928946259359e-1 1.770624233308e-1 5.044927774782e-1 4.598628015621e-2 3.425097825642e-2 3.466708074262e-3 3.356184332364e-2 4.768312843794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998020960170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877876369171e-1 5.135579500432e-1 4.519448525977e-1 7.653524973301e-1 4.540079611272e-1 5.027984735631e-1 1.681022085256e-1 4.911354683735e-1 4.841092044238e-2 3.496678038186e-2 2.876889376081e-3 3.210595734584e-2 4.497336414630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001091875141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874514551194e-1 5.132772835362e-1 4.489254213161e-1 7.706823662904e-1 4.555006357549e-1 5.041425695369e-1 1.682073084878e-1 4.900051791435e-1 4.839868171920e-2 3.545153562502e-2 2.074322176108e-3 3.173354255105e-2 4.524157388406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991819262320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809056612287e-1 5.166543566462e-1 4.520738309863e-1 7.466539688433e-1 4.467264627461e-1 5.012875504933e-1 1.883141059870e-1 4.942165635286e-1 4.869363208466e-2 3.546465691413e-2 3.667212891490e-3 3.156397950980e-2 4.559728046067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013078212681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925272511607e-1 5.097617745416e-1 4.822168275993e-1 7.406640282077e-1 4.407147709400e-1 4.623739908361e-1 2.002330955637e-1 5.226359393494e-1 4.534619965152e-2 2.457411084785e-2 8.190224205827e-3 3.582989952860e-2 4.801010024823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999596590247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790988813439e-1 5.176053004202e-1 4.456468811289e-1 7.605162911739e-1 4.460831221001e-1 5.023738742766e-1 1.758278527902e-1 5.060568457912e-1 4.721241455241e-2 3.341255792230e-2 2.339828622816e-3 3.587170120831e-2 4.755103891567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993301946261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802913373731e-1 5.186002649508e-1 4.478344120167e-1 7.457904023757e-1 4.478070753235e-1 4.994515530443e-1 1.839024937250e-1 5.052352156979e-1 4.701437365450e-2 3.291478409870e-2 4.255165570776e-3 3.285400504982e-2 4.735086338016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014480099026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991778332653e-1 5.056966127559e-1 4.958578194457e-1 7.351285751029e-1 4.476738953846e-1 4.506806457651e-1 2.041039778121e-1 5.148922414324e-1 4.491448426007e-2 2.435429136054e-2 9.889760841741e-3 3.500650274468e-2 4.710345885472e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994647228400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764425419269e-1 5.188537882338e-1 4.489991986143e-1 7.427025242574e-1 4.424182097478e-1 5.045882319044e-1 1.914717182987e-1 5.021851554649e-1 4.842224146054e-2 3.534176779881e-2 4.581527262664e-3 3.275753535431e-2 4.588278807508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992067286017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763782116068e-1 5.213005964338e-1 4.412647838381e-1 7.504195892179e-1 4.426891306296e-1 5.052162684845e-1 1.779757614558e-1 5.118423969374e-1 4.765155895519e-2 3.271948390448e-2 2.618604133544e-3 3.388058055212e-2 4.811031986817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998410772020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747621025484e-1 5.206195768114e-1 4.496741440427e-1 7.508548178368e-1 4.383081205297e-1 5.003793639992e-1 1.798705461610e-1 5.146595407892e-1 4.725176704176e-2 3.242665433268e-2 2.616111221615e-3 3.878217195472e-2 4.820585475108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024891082942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052054800916e-1 5.006396971686e-1 4.831134945047e-1 7.680891192987e-1 4.515962367119e-1 4.613627367707e-1 1.840706604821e-1 5.085367863468e-1 4.559641547206e-2 2.574654495233e-2 7.845308524276e-3 3.557053953190e-2 4.751806308639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996186129746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791139786332e-1 5.180970854061e-1 4.492703420794e-1 7.582765191636e-1 4.460853734010e-1 4.998086701709e-1 1.788601054934e-1 5.035161797310e-1 4.678289265116e-2 3.392315125565e-2 2.548658664205e-3 3.247008449577e-2 4.743308860027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995719826391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833513425839e-1 5.161641954443e-1 4.480444999152e-1 7.593690989036e-1 4.488058160872e-1 5.020218246466e-1 1.761764259457e-1 4.995625423515e-1 4.767173630935e-2 3.358091873654e-2 3.140118775118e-3 3.137127399857e-2 4.646003269322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002946905622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843533145011e-1 5.149545282214e-1 4.547317512450e-1 7.528173480957e-1 4.469759369582e-1 4.989152226665e-1 1.788339939517e-1 5.031420430636e-1 4.824315951345e-2 3.304714653863e-2 3.580407137912e-3 3.685166474841e-2 4.650038898057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021987033058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031919430978e-1 5.035341363331e-1 4.928202887320e-1 7.520027343094e-1 4.539728783216e-1 4.538381085406e-1 1.935275908495e-1 5.085894609751e-1 4.483894860608e-2 2.413241447316e-2 9.015855253532e-3 3.526667846607e-2 4.725599510042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995044236416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819256803281e-1 5.163788567173e-1 4.517922124555e-1 7.541511816786e-1 4.458669499469e-1 5.016887733491e-1 1.799034724341e-1 4.989801378617e-1 4.811489692576e-2 3.468396194348e-2 3.435920353997e-3 3.198109558395e-2 4.614109683735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995842070826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826366812053e-1 5.170312547606e-1 4.496546046072e-1 7.635019760932e-1 4.524342620325e-1 4.981919483100e-1 1.705200250440e-1 5.002818266906e-1 4.674627319149e-2 3.282090284179e-2 2.138390391506e-3 3.242231184286e-2 4.746161381464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992697741007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788718852492e-1 5.187565671041e-1 4.501267781866e-1 7.522280036129e-1 4.488459737658e-1 4.958814927207e-1 1.811727323764e-1 5.028383420145e-1 4.736970614408e-2 3.232252974971e-2 3.910030037923e-3 3.372861940161e-2 4.664508064375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996292657574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800355821883e-1 5.168734850993e-1 4.663897808942e-1 7.458130322684e-1 4.473359971477e-1 4.860885187535e-1 1.917773751807e-1 4.956783484195e-1 4.778753605378e-2 3.385784682275e-2 6.207519500795e-3 3.327981766392e-2 4.516781758077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011535956478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929685810039e-1 5.092612949626e-1 4.775368699596e-1 7.515018041887e-1 4.496816561864e-1 4.642668269301e-1 1.924089853672e-1 5.131425087901e-1 4.507669693527e-2 2.578957378587e-2 7.913853445694e-3 3.411369625397e-2 4.787360866885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996124196410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809211482343e-1 5.171823569321e-1 4.463127676630e-1 7.494038850992e-1 4.532912588043e-1 5.051491032115e-1 1.819841467819e-1 4.968852008976e-1 4.769696984808e-2 3.435685794641e-2 3.905835079528e-3 3.307165469875e-2 4.596301121355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997335830081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822462725785e-1 5.168142847499e-1 4.484485082624e-1 7.696963149537e-1 4.515064275420e-1 5.023201601212e-1 1.686988249604e-1 4.958101032137e-1 4.836621050024e-2 3.361995245418e-2 1.988136799106e-3 3.165885732841e-2 4.616177661765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001663645351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768444043967e-1 5.195012597773e-1 4.550709127291e-1 7.565753098453e-1 4.503075856311e-1 4.912594221348e-1 1.825285980889e-1 5.023617392380e-1 4.612179657061e-2 3.554464462379e-2 3.767186406245e-3 3.396425616595e-2 4.781652974378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003690474529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842541493389e-1 5.148299938609e-1 4.528687466354e-1 7.569842738124e-1 4.547249387888e-1 4.927062641434e-1 1.791958201475e-1 5.012621647073e-1 4.625766266660e-2 3.298086938791e-2 3.847044439057e-3 3.630319044970e-2 4.747535615149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994906789989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775785962046e-1 5.187395848059e-1 4.447096934730e-1 7.506968752418e-1 4.396892158028e-1 5.074063352021e-1 1.817387258731e-1 5.069081967721e-1 4.821206097004e-2 3.411417047941e-2 3.017229501595e-3 3.545404841155e-2 4.664205725054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016903444429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969867444454e-1 5.077406029499e-1 4.390664247734e-1 7.609704128430e-1 4.709853846214e-1 5.129672719082e-1 1.851399742057e-1 4.807576031915e-1 4.831615476443e-2 3.427209147028e-2 5.431171393090e-3 2.701283057564e-2 4.725677728731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985800095382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899576768877e-1 5.868138865119e-1 3.874453557650e-1 5.851515675339e-1 3.884236386454e-1 5.497440083582e-1 2.943933118448e-1 5.204618153686e-1 5.196358928052e-2 5.972409568053e-2 6.084148408478e-2 5.710290043850e-2 5.377676498249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018517738565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940349603650e-1 5.087192837602e-1 4.879321901442e-1 7.449447257681e-1 4.503280382081e-1 4.585421841843e-1 1.987489658420e-1 5.108353862573e-1 4.514359881825e-2 2.431808050992e-2 8.848562525551e-3 3.861607794245e-2 4.750568423932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013730191532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903473886885e-1 5.131605543016e-1 4.705800128627e-1 7.669129492478e-1 4.348948369689e-1 4.751481002820e-1 1.715730671733e-1 5.258603540425e-1 4.694956716744e-2 2.598547724098e-2 4.007541227565e-3 3.869934709614e-2 4.961099523245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979143944150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954544200518e-1 5.858057352437e-1 3.783934891027e-1 5.812114761562e-1 3.960043014177e-1 5.499331709989e-1 2.916329329907e-1 5.203708093866e-1 5.021990463012e-2 6.120978016296e-2 6.401545900639e-2 5.153920477879e-2 5.335326022305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015900393484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951785687655e-1 5.079534784074e-1 4.451837517467e-1 7.557712542327e-1 4.791402495649e-1 5.069625450011e-1 1.915493712956e-1 4.737224749333e-1 4.675057909271e-2 3.396819782859e-2 6.921819472076e-3 2.595462910937e-2 4.684347403367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012097219622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925632498740e-1 5.091449708203e-1 4.620615314155e-1 7.594840377047e-1 4.590507321896e-1 4.961675932477e-1 1.880255453679e-1 4.843259150626e-1 4.827186816296e-2 3.082044001865e-2 7.693004211408e-3 2.881557297837e-2 4.567275856873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995156141412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783178426589e-1 5.189275535511e-1 4.409088220013e-1 7.521581886103e-1 4.536735819962e-1 5.028256227633e-1 1.777072954176e-1 5.055147867711e-1 4.593241669277e-2 3.305022395761e-2 2.937457829923e-3 3.409947057159e-2 4.910287858986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995753031087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799178996549e-1 5.175390906186e-1 4.404447787336e-1 7.532081856499e-1 4.610272115993e-1 5.030245242465e-1 1.795345230346e-1 4.977557221944e-1 4.557747653108e-2 3.337984146183e-2 3.961375185501e-3 3.222680239557e-2 4.815559978081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014774472927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001012057796e-1 5.071609135397e-1 4.606203263735e-1 7.515886133609e-1 4.618071740132e-1 5.091311694192e-1 1.845844660961e-1 4.772429519969e-1 4.977315835830e-2 3.526532620639e-2 5.544365706569e-3 2.716657695427e-2 4.478822512267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039451856860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113256832210e-1 5.039547299925e-1 4.811753481933e-1 7.617562878766e-1 5.004984075298e-1 4.865743349409e-1 1.857810915080e-1 4.482433398917e-1 4.816856399244e-2 2.885778448847e-2 1.310929586105e-2 2.441185419706e-2 4.559513516698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975223750267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973832762665e-1 5.870576323628e-1 4.200521053789e-1 5.486895017938e-1 3.965310587050e-1 5.048712136527e-1 2.893369424517e-1 5.553007568985e-1 4.967158523330e-2 4.246968553560e-2 7.183713982625e-2 6.428785310137e-2 4.773499906066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997585222088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980542969443e-1 5.824981985498e-1 3.756928741951e-1 6.097664772584e-1 4.070389923191e-1 5.108806656465e-1 2.879490283114e-1 5.402536758939e-1 6.127207520987e-2 6.652744586466e-2 5.003591333578e-2 5.755096560986e-2 5.006461294906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024083237608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013729397303e-1 5.057872049825e-1 4.601183134728e-1 7.603858146098e-1 4.550596428067e-1 5.066840085147e-1 1.779517814072e-1 4.918663460580e-1 4.948388392983e-2 3.462387477234e-2 3.225462306042e-3 3.006422604868e-2 4.745973896920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992819767633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016901115594e-1 5.791814629384e-1 4.104287434000e-1 5.951185580827e-1 3.757981103761e-1 5.308860100329e-1 2.979732151336e-1 5.220557935326e-1 5.291881675081e-2 5.460299905498e-2 5.776206654018e-2 6.064155006137e-2 5.376233017039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980649591983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917940698931e-1 5.866682945999e-1 3.820736577349e-1 5.561743034202e-1 4.244561213796e-1 5.424216983457e-1 3.055695403006e-1 5.066782653639e-1 4.651937957057e-2 6.512195152867e-2 6.865768372901e-2 5.052793856288e-2 5.398668755450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020045893341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006307116281e-1 5.051126598023e-1 4.618563846604e-1 7.696409726419e-1 4.529532686819e-1 4.797743970738e-1 1.773259986585e-1 5.101187902725e-1 4.632482059506e-2 2.704809490417e-2 4.711552024448e-3 3.533532484347e-2 4.921291755440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994777675153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791840965068e-1 5.170622912974e-1 4.570649429861e-1 7.537530420032e-1 4.407472850148e-1 4.949458800714e-1 1.805072015575e-1 5.067689492090e-1 4.748753184330e-2 3.068187435533e-2 3.528121854499e-3 3.651081256339e-2 4.653564589002e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976779180485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890914554559e-1 5.896919154718e-1 3.920611133051e-1 5.522115259120e-1 4.196363026304e-1 5.454639478921e-1 2.954650026281e-1 5.156811198631e-1 4.685856163112e-2 5.975558801393e-2 6.959484103059e-2 4.923185634467e-2 5.203595030611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998720411903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016310392782e-1 5.791243615607e-1 3.960741940041e-1 6.043583285315e-1 3.960339332471e-1 5.344233694011e-1 2.918100846134e-1 5.126677769968e-1 5.219940032906e-2 5.919928593121e-2 5.547109732000e-2 5.931193459821e-2 5.641560609207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019097074768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015173321179e-1 5.037646231043e-1 4.882977698917e-1 7.570364424828e-1 4.510219146202e-1 4.548052956499e-1 1.888155111185e-1 5.132239221401e-1 4.536689186982e-2 2.520130392414e-2 7.042193530618e-3 3.519649931726e-2 4.780737500058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995316411806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.853301684014e-1 5.153234504379e-1 4.526526161554e-1 7.525767212894e-1 4.500989830157e-1 4.948673498142e-1 1.792990290631e-1 5.025195994954e-1 4.670614235017e-2 3.174555955327e-2 3.859676479183e-3 3.346912716745e-2 4.686798858310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974376859968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860685903722e-1 5.918474398504e-1 4.041144674070e-1 5.568838405154e-1 3.935424736220e-1 5.390278622113e-1 2.984490979542e-1 5.260371149100e-1 4.834893534036e-2 5.722740906547e-2 6.861765293365e-2 5.341137551684e-2 5.080060026926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027337455958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022847771504e-1 5.081068574906e-1 4.329077078150e-1 7.728829404935e-1 5.062626314382e-1 5.207244983163e-1 1.729563146657e-1 4.512296795232e-1 4.899680217001e-2 3.223131221430e-2 9.196354358917e-3 2.317030342984e-2 4.638727689174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995196888587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793189868331e-1 5.173126059561e-1 4.565520346649e-1 7.472353804863e-1 4.402533486485e-1 5.058071396366e-1 1.846679063729e-1 4.977940447911e-1 4.985491515073e-2 3.597007115069e-2 2.999058507743e-3 3.222439734337e-2 4.520699904530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990076955366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772394178671e-1 5.190483616574e-1 4.480701899170e-1 7.509816821246e-1 4.431155430948e-1 5.037584054033e-1 1.784904944813e-1 5.058873344575e-1 4.757790120198e-2 3.304523220091e-2 3.119880105789e-3 3.326007779853e-2 4.648243505609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035327597043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.185116969391e-1 4.966651617157e-1 4.783370896359e-1 7.449056692332e-1 4.847619493733e-1 4.838250146783e-1 2.054132814852e-1 4.634333338151e-1 4.770815322073e-2 2.577616304435e-2 1.393669152214e-2 2.767444315970e-2 4.437894921976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983946236247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.834968653951e-1 5.880285432965e-1 3.885616379077e-1 5.875324461498e-1 3.958203818982e-1 5.370375591643e-1 3.020036382850e-1 5.135289254192e-1 5.070542454239e-2 6.283976386404e-2 5.755355187320e-2 5.909771777402e-2 5.773978067722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021664519616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033859282291e-1 5.039895997795e-1 4.711317002589e-1 7.620784161445e-1 4.582603483600e-1 4.708627772596e-1 1.833660280686e-1 5.062904658476e-1 4.596322507588e-2 2.697909471292e-2 5.507684018991e-3 3.512136463912e-2 4.872788722072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016833828891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988000706066e-1 5.054575241582e-1 4.677191691193e-1 7.533004876366e-1 4.472280407949e-1 4.920931530977e-1 1.937841902292e-1 4.964009358901e-1 4.789796578194e-2 3.046221695359e-2 6.444835241701e-3 3.144004526953e-2 4.580519411200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011182166079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914401081356e-1 5.096745937913e-1 4.610542992840e-1 7.508424276982e-1 4.490063680067e-1 4.934356116929e-1 1.977901346857e-1 4.944140205922e-1 4.791193807005e-2 3.050090419493e-2 7.825091871598e-3 3.123885713129e-2 4.604781092429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992856354621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998461073074e-1 5.789359392444e-1 4.072446986728e-1 5.808712528037e-1 3.988346267441e-1 4.719233526997e-1 3.025852843026e-1 5.650645454644e-1 5.283918178707e-2 4.800843554085e-2 6.851255541212e-2 6.693494834823e-2 5.125542629324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996707937450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058147358122e-1 5.762911803266e-1 3.950878152026e-1 6.065575587333e-1 4.076303148965e-1 4.732768626856e-1 2.938712024374e-1 5.531337839235e-1 5.648477240067e-2 5.514955720219e-2 5.944178043606e-2 6.276421266643e-2 5.120416072738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008490384145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927538463386e-1 5.092656943122e-1 4.583375195852e-1 7.512887681861e-1 4.469936802540e-1 4.983584775428e-1 1.949649344858e-1 4.925998807100e-1 4.843273867461e-2 3.260349771116e-2 6.279348913230e-3 3.091860192362e-2 4.569339550761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014305121943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880182843741e-1 5.136431734696e-1 4.687274025662e-1 7.551345218485e-1 4.445433929032e-1 4.777082680961e-1 1.844582362589e-1 5.198994005019e-1 4.597582399854e-2 2.597152607189e-2 5.438522302051e-3 3.580793803248e-2 4.897863151910e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998493132312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759745893133e-1 5.201876430647e-1 4.324593500153e-1 7.547380561093e-1 4.491574618382e-1 5.110330638302e-1 1.807470014159e-1 5.064813881025e-1 4.715291912707e-2 3.396195909935e-2 2.980633404290e-3 3.507042423663e-2 4.854864275504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995176685754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772839480085e-1 5.196088250505e-1 4.484931174998e-1 7.533962457243e-1 4.442076110934e-1 4.980472349401e-1 1.803092787249e-1 5.071031084882e-1 4.647047375843e-2 3.356167761248e-2 3.601132586348e-3 3.469611616319e-2 4.839791610363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017179422599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982400025005e-1 5.063864453549e-1 4.656875469219e-1 7.633550193509e-1 4.475902393240e-1 4.794311205849e-1 1.814434802917e-1 5.136402696016e-1 4.604788440317e-2 2.666087554790e-2 5.248686517428e-3 3.482958027700e-2 4.861827192323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994437426530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779425437527e-1 5.194614929687e-1 4.466612754373e-1 7.535564244612e-1 4.442791235846e-1 5.068245617144e-1 1.772669369527e-1 5.036437246560e-1 4.828432791385e-2 3.408220086006e-2 2.455435675817e-3 3.324883264944e-2 4.673054590328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993447256119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765941049598e-1 5.194999005986e-1 4.454187153960e-1 7.514889235039e-1 4.391968781291e-1 5.041032153666e-1 1.800470496259e-1 5.120974294452e-1 4.759280413590e-2 3.339875446868e-2 2.748767102300e-3 3.382100432168e-2 4.743970906492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997880266833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794167230035e-1 5.173855736147e-1 4.487522695017e-1 7.618801350287e-1 4.457307804152e-1 5.013843540299e-1 1.747820471965e-1 5.042311257873e-1 4.691807341168e-2 3.314087914195e-2 2.359862317195e-3 3.457678548984e-2 4.732165789507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997237497094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815957431739e-1 5.170210480804e-1 4.451715891348e-1 7.621198250706e-1 4.437034066981e-1 5.060138017610e-1 1.707358953737e-1 5.074706465617e-1 4.681296784569e-2 3.273539603600e-2 1.698844549007e-3 3.424470296233e-2 4.791362984632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020548520677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991253462649e-1 5.056135351240e-1 4.667094925750e-1 7.598231443075e-1 4.607354675277e-1 5.013396565897e-1 1.830200657016e-1 4.801707160008e-1 4.950871805713e-2 3.503544539110e-2 5.818178096264e-3 2.828653768459e-2 4.536221735629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993484732033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773879812770e-1 5.183011409429e-1 4.361018154011e-1 7.517610828998e-1 4.571054865161e-1 5.117969670262e-1 1.817628792434e-1 4.948238803823e-1 4.702241693688e-2 3.591047052172e-2 3.407518461078e-3 3.092588629014e-2 4.717720613442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017737093088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003905342528e-1 5.051374365843e-1 4.540186004048e-1 7.502208512492e-1 4.847725287041e-1 5.060430762063e-1 1.916440125731e-1 4.645208179485e-1 4.747456008776e-2 3.308690228302e-2 7.445165566121e-3 2.728573218731e-2 4.569687504096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995684386287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008706412740e-1 5.805649438399e-1 3.868702351640e-1 6.086870502082e-1 3.957242219829e-1 5.108338308724e-1 2.919396236360e-1 5.392300330529e-1 6.068704159935e-2 6.525297229588e-2 5.169062115849e-2 5.307655307750e-2 5.025661812570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014697838434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959824737652e-1 5.094782951109e-1 4.627595426307e-1 7.514444109414e-1 4.638447266109e-1 5.013779224997e-1 1.859056661082e-1 4.820898611988e-1 4.789552171106e-2 3.371651066228e-2 6.481114286460e-3 2.724227608388e-2 4.647951682473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985312149812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926602069165e-1 5.841704630524e-1 4.064830941581e-1 5.778206005670e-1 3.976259845407e-1 5.051821733629e-1 2.922850378267e-1 5.485901090254e-1 5.461475767377e-2 5.392707029809e-2 6.262213226133e-2 6.222825023821e-2 4.710226989058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995465738143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052661097125e-1 5.780219643068e-1 4.134741606166e-1 5.910917083068e-1 3.951249503082e-1 5.036495213199e-1 2.914835440820e-1 5.390447472155e-1 5.570217360114e-2 5.684539469010e-2 6.065274396002e-2 5.742896471449e-2 4.767975530864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018314326241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011633005106e-1 5.038870272547e-1 4.612352915558e-1 7.501487375311e-1 4.864403379937e-1 4.983107829909e-1 1.941100533433e-1 4.626998950300e-1 4.701677141171e-2 3.162277939708e-2 8.534869598029e-3 2.777509039871e-2 4.536938922489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993796779932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833168884914e-1 5.163338649998e-1 4.500365499889e-1 7.568286200953e-1 4.442106811747e-1 5.013155189929e-1 1.746436815274e-1 5.065107124407e-1 4.721383173437e-2 3.125898745678e-2 2.782253257092e-3 3.227749160150e-2 4.706769817098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993603388124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807097678291e-1 5.171881733831e-1 4.387577865137e-1 7.538612386591e-1 4.519696991626e-1 5.052652589517e-1 1.798256457280e-1 5.027218423908e-1 4.595647497240e-2 3.273422805870e-2 3.233720530132e-3 3.286571839267e-2 4.851383355176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911688070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817657042044e-1 5.176615317606e-1 4.423563859645e-1 7.531600317824e-1 4.547920574607e-1 5.024101687369e-1 1.770628538184e-1 5.020057868446e-1 4.574489555546e-2 3.310089594491e-2 3.186888346258e-3 3.282152890292e-2 4.884295874816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994379788645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805666044950e-1 5.174708977890e-1 4.497086377056e-1 7.563533740643e-1 4.451291708800e-1 5.050562833587e-1 1.759051250758e-1 5.002098621876e-1 4.814845649415e-2 3.362867412566e-2 2.691149733645e-3 3.312729218976e-2 4.638426054576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994483258797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832267063360e-1 5.161640807880e-1 4.496375614354e-1 7.603176909003e-1 4.458617641486e-1 4.984134429470e-1 1.729387689581e-1 5.066098570943e-1 4.665520647870e-2 3.207110705965e-2 2.374398883671e-3 3.258335014481e-2 4.762932362287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995223558098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826225977653e-1 5.165653132350e-1 4.448554436955e-1 7.605954698712e-1 4.503475049813e-1 5.064592479001e-1 1.716730869899e-1 5.013554309710e-1 4.751125250053e-2 3.230389176107e-2 1.891826432792e-3 3.197845964422e-2 4.706403235031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994957979761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804215049895e-1 5.169811501990e-1 4.485228762325e-1 7.572363560902e-1 4.466483307844e-1 5.029574770416e-1 1.768554515624e-1 5.018852683639e-1 4.774640508162e-2 3.295451847589e-2 2.394648104478e-3 3.365593649240e-2 4.669805634357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018542847371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988099991072e-1 5.075124026075e-1 4.783547440760e-1 7.580966827411e-1 4.504737099527e-1 4.670795552278e-1 1.824088055412e-1 5.139871086991e-1 4.546003506364e-2 2.536732637591e-2 5.361526633445e-3 3.658781311833e-2 4.904313822677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996826584717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783543054317e-1 5.185661576104e-1 4.455322890375e-1 7.540403042480e-1 4.480353194073e-1 5.059811380538e-1 1.787580482705e-1 5.030113188303e-1 4.808258643860e-2 3.344362854838e-2 2.698510393666e-3 3.375956602540e-2 4.656341242102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995587865560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817124942350e-1 5.166486117054e-1 4.496598254172e-1 7.594693237257e-1 4.438256167968e-1 5.025443304927e-1 1.747971186052e-1 5.031701988505e-1 4.804435651489e-2 3.377739718444e-2 2.367283282096e-3 3.301538493399e-2 4.655592381576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019583630407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987883918241e-1 5.070948588145e-1 4.499780384621e-1 7.609819030457e-1 4.805297367356e-1 5.026427796307e-1 1.823775482733e-1 4.757393863985e-1 4.743213584568e-2 3.358138841803e-2 5.583430959795e-3 2.778372143751e-2 4.707031056096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993994020775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971381800298e-1 5.841335622998e-1 3.917417070191e-1 5.873677691078e-1 4.066080227913e-1 5.384360799356e-1 2.913619305963e-1 5.131334608072e-1 4.937149350005e-2 6.246967340386e-2 6.044937086305e-2 5.696217589578e-2 5.482059452559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996829431052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766571323665e-1 5.189519105285e-1 4.496825144208e-1 7.573964190262e-1 4.433946187996e-1 4.992466515634e-1 1.801782988118e-1 5.053311161763e-1 4.753838710712e-2 3.378011193551e-2 2.530403750659e-3 3.508915185333e-2 4.705271471264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008830903397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.877896043703e-1 5.141704367465e-1 4.688619925207e-1 7.578598056130e-1 4.418574382908e-1 4.725554226635e-1 1.814883636121e-1 5.224543218406e-1 4.596924244587e-2 2.571072534113e-2 5.353281527951e-3 3.540305622311e-2 4.935721220124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973219264725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933110144247e-1 5.881172535702e-1 3.937641858708e-1 5.805486542776e-1 3.852122414192e-1 5.474087274774e-1 2.804416890115e-1 5.271294844121e-1 5.031308323114e-2 5.669387254148e-2 6.148998159544e-2 5.708021594976e-2 5.170886094395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036164889964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148018432641e-1 4.983364631712e-1 4.730687848110e-1 7.717315539731e-1 4.707943807806e-1 4.716934154071e-1 1.795099899272e-1 4.960443544211e-1 4.627191157805e-2 2.696614503524e-2 8.684969583588e-3 2.963142592420e-2 4.862965208759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020976539594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953159102948e-1 5.088573267950e-1 4.476373081890e-1 7.696906445230e-1 4.674875764935e-1 5.012634751029e-1 1.744779000184e-1 4.906283424722e-1 4.738055528455e-2 3.625940950411e-2 4.643498811563e-3 2.945015906710e-2 4.788443303793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005664192131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833365344123e-1 5.138075336474e-1 4.437328159652e-1 7.739671285089e-1 4.532430798963e-1 5.003395502049e-1 1.715635320317e-1 4.998322518991e-1 4.663418417739e-2 3.437118867218e-2 1.605591377994e-3 3.557009758618e-2 4.766070375196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000285217505e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788186649872e-1 5.168424424102e-1 4.474982922983e-1 7.529849606283e-1 4.544065373643e-1 4.989726785085e-1 1.827390885093e-1 4.999500537554e-1 4.670169521086e-2 3.518326508563e-2 2.824946463637e-3 3.585714146375e-2 4.750545082006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992589086538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784270414628e-1 5.192159402235e-1 4.468811627713e-1 7.519146869374e-1 4.439865554106e-1 5.075667319423e-1 1.787539588014e-1 5.003544941512e-1 4.905975650824e-2 3.370708435292e-2 2.477652592613e-3 3.413520239945e-2 4.610881898434e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984846053105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893458166311e-1 5.871189192841e-1 3.845506007260e-1 5.882643702869e-1 3.946887247440e-1 5.471433370781e-1 2.903105910536e-1 5.206953948047e-1 5.010861390623e-2 6.210359669722e-2 6.021226184390e-2 5.544830424081e-2 5.485552180815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979917322636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.956805859110e-1 5.853519493843e-1 3.955948504500e-1 5.822629358122e-1 3.913247527082e-1 5.427719164526e-1 2.878334251500e-1 5.200981516401e-1 5.052016426359e-2 5.766871451613e-2 6.291664499328e-2 5.625190620395e-2 5.164132515060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014340303234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933261525276e-1 5.107785149934e-1 4.770378189362e-1 7.590456620103e-1 4.464623307338e-1 4.651657143000e-1 1.830280049867e-1 5.185363465859e-1 4.580024944145e-2 2.516935555663e-2 5.858245098530e-3 3.532240135466e-2 4.880950670903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996580976682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805485997015e-1 5.172081243649e-1 4.477983659932e-1 7.557286196582e-1 4.477872010980e-1 5.030411102700e-1 1.778278104104e-1 5.028569843388e-1 4.779939369503e-2 3.309875134875e-2 2.478266794067e-3 3.372638904820e-2 4.668135996045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997282686925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789280072900e-1 5.187202779036e-1 4.410582908805e-1 7.568597946542e-1 4.449058710180e-1 5.082321569155e-1 1.761878513278e-1 5.085108351780e-1 4.719781615474e-2 3.296439655066e-2 2.034147712024e-3 3.333398680213e-2 4.834925453796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011513977599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915448469441e-1 5.108303597944e-1 4.432418831135e-1 7.528801070613e-1 4.745207526027e-1 5.109759807853e-1 1.854148025131e-1 4.809462283837e-1 4.770357707053e-2 3.325794446927e-2 5.746195166285e-3 2.764536378894e-2 4.680593590635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995194058283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796549649014e-1 5.180410662238e-1 4.497499752853e-1 7.547816542282e-1 4.413905109188e-1 5.068328791617e-1 1.767625344422e-1 5.036068219155e-1 4.844354267810e-2 3.353556010264e-2 2.622631884271e-3 3.332149055912e-2 4.645042598196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994104151891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836321320931e-1 5.168236050523e-1 4.418225444056e-1 7.502697371834e-1 4.567612803792e-1 5.014657309981e-1 1.798815400947e-1 5.002654328153e-1 4.544181309392e-2 3.292121289867e-2 3.772471060717e-3 3.247585708953e-2 4.857079472619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976365367545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934548386306e-1 5.869511173236e-1 4.302855472647e-1 5.478272017687e-1 3.869907798717e-1 4.973292916640e-1 2.969443955009e-1 5.590999571018e-1 5.008031483679e-2 4.364778791380e-2 7.254310835096e-2 6.459187411919e-2 4.661915319817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017784835875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924530565061e-1 5.123702019208e-1 4.658149803205e-1 7.559451427443e-1 4.692819328957e-1 4.964092105962e-1 1.837327195306e-1 4.801934304727e-1 4.744393231058e-2 3.223720677182e-2 7.208082052087e-3 2.778480819447e-2 4.691013155885e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998498435861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779605490423e-1 5.192441931345e-1 4.466010912274e-1 7.591478014973e-1 4.446910578187e-1 5.043034395768e-1 1.755991009592e-1 5.068533106139e-1 4.762785473606e-2 3.407942110142e-2 2.179436036698e-3 3.263212342062e-2 4.757905669619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002261583684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812316131483e-1 5.155115012673e-1 4.536792645674e-1 7.601556373662e-1 4.427576325278e-1 4.997806167409e-1 1.811153152573e-1 5.034524884928e-1 4.769553352819e-2 3.407912266178e-2 3.333346101750e-3 3.321105516677e-2 4.625845685728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995352998282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787587752902e-1 5.177521463779e-1 4.433044873845e-1 7.535311042002e-1 4.536401849555e-1 5.050711450145e-1 1.805893938318e-1 4.972763331547e-1 4.729724017219e-2 3.515336923326e-2 3.313616892666e-3 3.276446330586e-2 4.690073846911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020280983167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969051428059e-1 5.067597854234e-1 4.642059247843e-1 7.716212999764e-1 4.514973588681e-1 5.018318743242e-1 1.766391167156e-1 4.876935977691e-1 4.954888327036e-2 3.340085663023e-2 5.427478076726e-3 2.894854673302e-2 4.580111778982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001960470855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839145539134e-1 5.156136775929e-1 4.533047961416e-1 7.638489666952e-1 4.416278457177e-1 5.061296116794e-1 1.708927881508e-1 5.008639330389e-1 4.950619255817e-2 3.665967653113e-2 1.678364664023e-3 3.252443825568e-2 4.539562591606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997457415252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772396845985e-1 5.189084564673e-1 4.492254970653e-1 7.565768253110e-1 4.490099458123e-1 4.985879474502e-1 1.774464865484e-1 5.053330058913e-1 4.662324353034e-2 3.491521916994e-2 2.982192781441e-3 3.292032167059e-2 4.768858895499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016419297759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915567553898e-1 5.109350838163e-1 4.464450674861e-1 7.571546937246e-1 4.782498762717e-1 5.083533600519e-1 1.836340567485e-1 4.782322137771e-1 4.777978198674e-2 3.395135494648e-2 5.851272490771e-3 2.713002956992e-2 4.714575149966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999392421700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808020667555e-1 5.173255070133e-1 4.452229063266e-1 7.631536326632e-1 4.497283162418e-1 5.017775600733e-1 1.739519248996e-1 5.037378583430e-1 4.672622700007e-2 3.345687620778e-2 1.844418405765e-3 3.353730793817e-2 4.812781983158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997664238543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837379825188e-1 5.150430971543e-1 4.435875708180e-1 7.642247688466e-1 4.525904449599e-1 5.024343865688e-1 1.725865839301e-1 5.013623913552e-1 4.665014321171e-2 3.296927671964e-2 2.319994476580e-3 3.286239704959e-2 4.729520093373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997934053190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809003344977e-1 5.168854765400e-1 4.473346916709e-1 7.537860585720e-1 4.428237106268e-1 5.031922336300e-1 1.804717919025e-1 5.086890467694e-1 4.742342103497e-2 3.161723720639e-2 3.036521897768e-3 3.459514035766e-2 4.717838848365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989362026291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943079215960e-1 5.850524927763e-1 3.972516259696e-1 5.951383961364e-1 3.834340970421e-1 5.402268911529e-1 2.880031995714e-1 5.225812892982e-1 5.148680395915e-2 5.915252359421e-2 5.818576009327e-2 6.037758799581e-2 5.416343710566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973867255677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949727815997e-1 5.859187316882e-1 3.794165156471e-1 5.792024905919e-1 4.021016819413e-1 5.512315995742e-1 2.835922690068e-1 5.215474442822e-1 4.839314809078e-2 6.074960616413e-2 6.360891737827e-2 5.052494018623e-2 5.260712952624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014800336426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910204933114e-1 5.106436663119e-1 4.623101452384e-1 7.682330061804e-1 4.479847906958e-1 4.797708546967e-1 1.763418988493e-1 5.174346898102e-1 4.641472804343e-2 2.646820316529e-2 4.122332518110e-3 3.449469257509e-2 4.956083503015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995974847727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760986384864e-1 5.192886267372e-1 4.521294418482e-1 7.518236909498e-1 4.416317654692e-1 4.984545723536e-1 1.808740213403e-1 5.089741092129e-1 4.733129962403e-2 3.472993070795e-2 2.886838839574e-3 3.474808073453e-2 4.700383142326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022354023196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999460300367e-1 5.063595563327e-1 4.635532578948e-1 7.656440716150e-1 4.573295369385e-1 4.785258313587e-1 1.765691116957e-1 5.109950429303e-1 4.616921318216e-2 2.651170684896e-2 3.877044220766e-3 3.696411770369e-2 4.990950243801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015789860817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969547569371e-1 5.083280166108e-1 4.426475061808e-1 7.654676672589e-1 4.692141388422e-1 5.107000811219e-1 1.760462243970e-1 4.842849213186e-1 4.879959976695e-2 3.350179262613e-2 3.574962563444e-3 2.924326901269e-2 4.702692418068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997996126111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779796633512e-1 5.180215971952e-1 4.499387595231e-1 7.613796417964e-1 4.392587490591e-1 5.049207355701e-1 1.768060604387e-1 5.056009943686e-1 4.844422634352e-2 3.427716986811e-2 2.164237768724e-3 3.299220492302e-2 4.621208590570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997502393314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785012824704e-1 5.181336698652e-1 4.411176708946e-1 7.624883593319e-1 4.471778522049e-1 5.048273656717e-1 1.725362260160e-1 5.086957835093e-1 4.680412439678e-2 3.459654053460e-2 1.674967625237e-3 3.278917794057e-2 4.815937285270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983022619761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860444586851e-1 5.874619466478e-1 3.984627121433e-1 5.868422044253e-1 3.840808011372e-1 5.374602021687e-1 2.961754370452e-1 5.222744723047e-1 5.145123349795e-2 5.979319937454e-2 5.941962282856e-2 5.950012815833e-2 5.405620134423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013747379952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967986908254e-1 5.078728282256e-1 4.517315364865e-1 7.546390375397e-1 4.665400150751e-1 5.021449321095e-1 1.836851783944e-1 4.876672938607e-1 4.748263662266e-2 3.291779100418e-2 5.249169272483e-3 2.945934320494e-2 4.755892733125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992916487099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772838800560e-1 5.194824159120e-1 4.432392782638e-1 7.543643865683e-1 4.443595318860e-1 5.073868828595e-1 1.780631701472e-1 5.055410054113e-1 4.798381005695e-2 3.321855810142e-2 2.522157500319e-3 3.269941172381e-2 4.677199861238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993045864726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767920651326e-1 5.187571158159e-1 4.507329029148e-1 7.535316087295e-1 4.358641631325e-1 5.013803936183e-1 1.804147959736e-1 5.122981541391e-1 4.782550438366e-2 3.240485379158e-2 2.719354187520e-3 3.346232046238e-2 4.686263244486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017557979443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969825145866e-1 5.077070545699e-1 4.462161390060e-1 7.546341499058e-1 4.796578341018e-1 5.070437487959e-1 1.872262824833e-1 4.766612275598e-1 4.729245423127e-2 3.363085312856e-2 6.736787746826e-3 2.675928690245e-2 4.700964642487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976627358642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.882145185987e-1 5.876578679191e-1 3.830829705398e-1 5.703159035872e-1 4.062312524334e-1 5.483635659295e-1 2.959806066582e-1 5.171679005750e-1 4.860300282693e-2 6.111461738686e-2 6.585647079278e-2 5.214913219346e-2 5.188954920155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014946450240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932713252425e-1 5.103737297168e-1 4.643142291834e-1 7.602653859319e-1 4.463110066818e-1 4.809014570147e-1 1.787541987437e-1 5.187159438635e-1 4.643476387387e-2 2.631058320169e-2 4.791760749951e-3 3.557655633189e-2 4.892550970410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997204674499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796177444492e-1 5.182545939323e-1 4.429835499045e-1 7.565829282191e-1 4.422458642735e-1 5.067398090628e-1 1.789722430604e-1 5.055214990137e-1 4.814493147751e-2 3.316135087540e-2 2.851712050151e-3 3.495641712362e-2 4.717203105670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993694753231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800727699609e-1 5.179484747899e-1 4.449830022089e-1 7.600902938865e-1 4.485105601042e-1 5.058700688849e-1 1.722077662614e-1 5.029232042883e-1 4.733685590484e-2 3.222104372591e-2 1.993163314596e-3 3.240231047843e-2 4.713523942226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000067244177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822526303658e-1 5.163868730187e-1 4.515928897364e-1 7.561654427948e-1 4.479689662435e-1 4.980685456627e-1 1.799670602215e-1 5.042241731972e-1 4.662050238027e-2 3.226372904203e-2 3.330680862302e-3 3.351929335642e-2 4.770645729535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999140480335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826237986514e-1 5.156349917335e-1 4.553130251099e-1 7.543290303079e-1 4.433157351642e-1 4.942178545054e-1 1.808982774834e-1 5.074103819340e-1 4.714391950180e-2 3.205522090300e-2 3.969064563862e-3 3.519846085774e-2 4.703071961848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017447011536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985534016962e-1 5.061761584134e-1 4.876805893184e-1 7.441898671692e-1 4.497908563769e-1 4.563114222085e-1 1.963247883079e-1 5.169890490732e-1 4.482383978426e-2 2.445619832307e-2 8.185157223589e-3 3.617063640604e-2 4.779504723508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992337021553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796984818539e-1 5.181204026432e-1 4.406943628658e-1 7.508321150379e-1 4.486631246101e-1 5.033755152047e-1 1.790280015935e-1 5.069568724354e-1 4.593002873318e-2 3.267055353243e-2 2.742932957416e-3 3.449796771604e-2 4.912666236986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995654488719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808208777539e-1 5.174544066676e-1 4.502152861374e-1 7.603861524865e-1 4.436665116065e-1 5.025510899538e-1 1.726068136596e-1 5.061955139385e-1 4.762520658355e-2 3.185483933585e-2 2.264271530084e-3 3.304695164427e-2 4.696656742178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997867710404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827200865567e-1 5.153415813154e-1 4.545094301632e-1 7.546726533607e-1 4.482632686383e-1 4.970215532620e-1 1.810544098279e-1 5.008718752933e-1 4.742113591657e-2 3.140624224765e-2 4.074803089962e-3 3.432927241184e-2 4.618139832034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996905698995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838837544743e-1 5.155694373041e-1 4.493021341099e-1 7.556673622364e-1 4.475953596802e-1 4.987595497178e-1 1.791269504462e-1 5.051257584649e-1 4.675875838828e-2 3.079540086036e-2 3.986307439999e-3 3.320707582012e-2 4.712785005205e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000677732328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.219471241407e0 3.980269305524e-1 1.180900113590e0 1.140017715496e0 1.872605136597e0 1.379301444416e-1 7.465840695863e-2 -7.050597376406e-2 5.288141145571e-3 1.662482897988e-2 1.248673459709e-2 9.551636364000e-3 3.622675962760e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993270433728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215963372945e0 3.995944891411e-1 1.695795644554e0 1.130554250078e0 1.353536275807e0 -1.477900935275e-2 7.455682539730e-2 9.052255278981e-2 4.059715853098e-3 1.120119817424e-2 1.265051562571e-2 1.475097990605e-2 4.863622808635e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985427086761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204926523051e0 4.066250530142e-1 1.700277500306e0 1.126216884161e0 1.344866779758e0 -1.395636504119e-2 7.528672076546e-2 9.372494513536e-2 3.856331319193e-3 1.135903012654e-2 1.272797114637e-2 1.496641118218e-2 4.549301837888e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989926686021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202816350843e0 4.072263537639e-1 1.160547124591e0 1.141152206763e0 1.872385635131e0 1.469923417084e-1 7.804664515951e-2 -6.737178458751e-2 5.091209759236e-3 1.733687488988e-2 1.248056331954e-2 9.823213059292e-3 3.399951620672e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996004239161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227594220575e0 3.937975208777e-1 1.696364511927e0 1.135318295440e0 1.348802806937e0 -1.524121498216e-2 7.524950250489e-2 8.717635057408e-2 3.951967263474e-3 1.108784455520e-2 1.248333749510e-2 1.469405038492e-2 4.725045609231e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990069991222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210417446037e0 4.027259264989e-1 1.693193100359e0 1.129130439407e0 1.350178991165e0 -1.234639408476e-2 7.539541304062e-2 9.362066439256e-2 4.157972741405e-3 1.121774642937e-2 1.278907480523e-2 1.478390082261e-2 4.805709607488e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995833866838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228087227580e0 3.939029265666e-1 1.169470506929e0 1.144402284689e0 1.866414849963e0 1.400423493312e-1 7.380822331412e-2 -6.724819388238e-2 5.110081955464e-3 1.615245228064e-2 1.276655387648e-2 9.040688035072e-3 3.883916200168e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993281277756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217965958387e0 4.008186911228e-1 1.661458708580e0 1.125577758055e0 1.392366963959e0 -5.754790533700e-3 7.573087844074e-2 7.736048268948e-2 3.758795011012e-3 1.142347206987e-2 1.247936659376e-2 1.533357089813e-2 4.761422483159e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949370247079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.156285371402e0 4.330435428483e-1 1.118792216165e0 1.113631011213e0 1.839664683670e0 1.919523798731e-1 8.838679141547e-2 -4.426993190538e-2 5.407789692859e-3 1.743623040377e-2 1.521921841599e-2 9.578988113516e-3 4.241955770940e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981230776404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199059070776e0 4.104717270245e-1 1.664978708921e0 1.131281720338e0 1.357521452385e0 -2.735550500535e-3 7.980361967477e-2 9.204547868128e-2 4.144698111457e-3 1.141229516268e-2 1.259626709950e-2 1.554794962151e-2 5.103339110090e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982818469442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207758579241e0 4.060056150063e-1 1.677440264435e0 1.121767673220e0 1.369308182722e0 -7.813838692071e-3 7.584607969309e-2 8.513166041307e-2 3.853909439256e-3 1.137029096256e-2 1.257598827343e-2 1.503072547817e-2 4.543339249796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980304279247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198879137860e0 4.097507292754e-1 1.704316158651e0 1.115618713085e0 1.332695799954e0 -1.122161154003e-2 7.895901463000e-2 1.026669340107e-1 4.189574073276e-3 1.125905831522e-2 1.317949375682e-2 1.505223006986e-2 4.959047105398e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970306005270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187701272816e0 4.171581671449e-1 1.673246808153e0 1.116874629494e0 1.349154662817e0 -3.154903193593e-3 7.985791348239e-2 1.010098628622e-1 4.034873341042e-3 1.161319241918e-2 1.299999086679e-2 1.515636402872e-2 4.653171039400e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963741755034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172798578639e0 4.245244803903e-1 1.675351029324e0 1.114485643193e0 1.334421137707e0 6.561054853284e-4 8.150260978763e-2 1.106223903264e-1 4.083932019725e-3 1.157440697747e-2 1.373731235480e-2 1.520170739782e-2 4.782421430652e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004973284364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.238577335093e0 3.880877818488e-1 1.694733344781e0 1.149048811780e0 1.359593730886e0 -1.829311508085e-2 6.957592231955e-2 7.758688140756e-2 3.866614706375e-3 1.094496758323e-2 1.213138221167e-2 1.436955183822e-2 4.750074990233e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978437252670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199525515750e0 4.092964927693e-1 1.152844393478e0 1.127395372567e0 1.853512410630e0 1.610491732840e-1 8.037984356795e-2 -5.476788200006e-2 5.296578814451e-3 1.690347503169e-2 1.364897826120e-2 9.214974390746e-3 4.137926125520e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985524309685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210778505800e0 4.031170413751e-1 1.171180507106e0 1.131302799469e0 1.853534834201e0 1.526972361852e-1 7.558052182069e-2 -6.088334492056e-2 5.302823072880e-3 1.643920895980e-2 1.325363331930e-2 9.202176119640e-3 4.018367177249e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965556891571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175403070670e0 4.227521207728e-1 1.670200861460e0 1.127771036896e0 1.327913169807e0 2.156551931948e-3 7.992382594503e-2 1.099903472775e-1 4.239530939216e-3 1.157954820426e-2 1.368055651164e-2 1.511893228931e-2 4.827338866714e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.203623298601e-2" y3="-9.336027395909e-3" z3="1.696893789863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189927819424e0" y3="6.978252313752e-1" z3="-1.217345444326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155885256470e0" y3="2.144876918924e0" z3="-3.758792080170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.298955658979e-2" y3="2.894509885735e0" z3="2.430093879970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517241006118e0" y3="2.914886702304e-4" z3="4.895278975761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270570685118e0" y3="6.816793645396e-1" z3="-2.497899619811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276627452645e0" y3="2.198120420674e0" z3="-1.911228199498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516841888704e0" y3="2.873199834448e0" z3="1.164008283316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953021101242e0" y3="2.111047561795e-2" z3="1.561878365927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711270801360e0" y3="7.243805508262e-1" z3="-4.192098091485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688104094196e0" y3="2.147307660725e0" z3="-4.706483970032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910619932148e0" y3="2.895508653615e0" z3="-2.388636784056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379339340731e0" y3="-1.236201433241e-2" z3="-3.988226670916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184630914018e0" y3="6.918836478804e-1" z3="-1.334123536812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217163829315e0" y3="2.144873248320e0" z3="-3.610554201982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403481919656e0" y3="2.875272625836e0" z3="4.762108509773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881510746725e0" y3="-1.507484489748e-2" z3="1.362241478275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651859156458e0" y3="6.866530782492e-1" z3="-2.061277935098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662265038860e0" y3="2.189945530352e0" z3="-6.675260515013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866381603094e0" y3="2.856154519348e0" z3="3.891040379577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230358141986e1" y3="-6.989297899532e-3" z3="2.346240175960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106667507592e1" y3="7.032217078888e-1" z3="2.434324180661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106700416722e1" y3="2.141950065954e0" z3="3.661500306248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227695900446e1" y3="2.865263034537e0" z3="3.813889666035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471789265511e1" y3="1.823833454960e-2" z3="-5.135008006504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351593956751e1" y3="6.954210647849e-1" z3="1.027321187267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346943985151e1" y3="2.150953447654e0" z3="-7.282786331762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474024191210e1" y3="2.906066176620e0" z3="-1.611677806526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724122099504e1" y3="-2.549221480954e-2" z3="-3.777873479759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593319318635e1" y3="7.415938669047e-1" z3="-4.235241971069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599092099658e1" y3="2.171696827892e0" z3="-1.710506738918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719095822228e1" y3="2.839649940098e0" z3="-1.045829519349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969382655127e1" y3="2.855345501119e-2" z3="-2.644086336514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846617625080e1" y3="7.421918544285e-1" z3="-1.831042957199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842389480606e1" y3="2.119228846933e0" z3="-1.863849968183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965856220454e1" y3="2.883684675512e0" z3="-3.141605515051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396044903765e-2" y3="4.243581031187e0" z3="3.154783692294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235880239172e0" y3="4.954696928728e0" z3="3.537665166121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229748487555e0" y3="6.380365123285e0" z3="5.318666831682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.358911602419e-4" y3="7.091752576421e0" z3="5.748506532353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495981257535e0" y3="4.273801117176e0" z3="3.469709341280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256036694789e0" y3="4.975672376360e0" z3="4.550800572600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245346651000e0" y3="6.373790791519e0" z3="5.459779727111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478473289209e0" y3="7.110198622627e0" z3="4.206732472541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937165053762e0" y3="4.287266982063e0" z3="1.815968427124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721626434872e0" y3="4.977765937196e0" z3="3.677626507327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731599644666e0" y3="6.401118629545e0" z3="3.445560996251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928210206914e0" y3="7.071110649023e0" z3="9.775374749730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388708006920e0" y3="4.239361886379e0" z3="2.712521671567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152566725479e0" y3="4.961656622206e0" z3="2.532880789301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165081119695e0" y3="6.383815464833e0" z3="1.943179615217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389431165078e0" y3="7.051939867527e0" z3="1.061538654998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845987223969e0" y3="4.257854918829e0" z3="5.562102921710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613272007720e0" y3="4.956663959025e0" z3="4.549642362660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609223192400e0" y3="6.363176509893e0" z3="3.337749467505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849611543196e0" y3="7.053951682420e0" z3="2.923889061091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229645666668e1" y3="4.259500153327e0" z3="5.228843913505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107372117329e1" y3="4.972556467958e0" z3="6.272917265077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105741369990e1" y3="6.393348652637e0" z3="5.048271124829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230475452596e1" y3="7.120206044982e0" z3="4.228468858691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475240321079e1" y3="4.308857605674e0" z3="2.256044845334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354407850898e1" y3="4.986668251411e0" z3="4.493294427964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354278994486e1" y3="6.399137235775e0" z3="5.001340703910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477305908581e1" y3="7.100699576708e0" z3="3.888796702671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721790958255e1" y3="4.271236459242e0" z3="4.058786784403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598381440610e1" y3="4.991223700244e0" z3="1.767004142471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597670234479e1" y3="6.390238541054e0" z3="2.558193403481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718879533934e1" y3="7.132569749792e0" z3="-3.286247658108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967703978488e1" y3="4.272744810833e0" z3="1.271872937310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843510285757e1" y3="4.937457190182e0" z3="1.429781704513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848591016756e1" y3="6.385444614043e0" z3="2.718535449289e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968967011432e1" y3="7.105999375552e0" z3="3.831596877582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.465471589583e-2" y3="8.490900046507e0" z3="4.172438975968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223259570566e0" y3="9.221826982432e0" z3="3.870787425285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224526604538e0" y3="1.065567321567e1" z3="2.612433333377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.993055187801e-2" y3="1.137875955967e1" z3="5.033858862810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456041631097e0" y3="8.476995915518e0" z3="2.255643224954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201790838590e0" y3="9.165538100388e0" z3="2.518228928922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217089154815e0" y3="1.063738949087e1" z3="-2.149116007494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489311842593e0" y3="1.135961895005e1" z3="-3.670351937573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897200292975e0" y3="8.455220070367e0" z3="-3.641936167291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629057959109e0" y3="9.202628479722e0" z3="-2.479073778396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685638722845e0" y3="1.065624504030e1" z3="-5.449164343471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914695396618e0" y3="1.133950227768e1" z3="7.260541597549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414553944491e0" y3="8.468945021772e0" z3="-2.439163256454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156338178754e0" y3="9.229006980120e0" z3="-4.233395939899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152185984142e0" y3="1.064837474270e1" z3="-4.751412189768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360709673482e0" y3="1.131739700436e1" z3="1.296828841591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837939341460e0" y3="8.449831430415e0" z3="-1.463516486360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620074027927e0" y3="9.220891652549e0" z3="2.815153610930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612707612309e0" y3="1.059334229722e1" z3="9.223984159382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858011995691e0" y3="1.131140874245e1" z3="1.236056171406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232433032147e1" y3="8.454451620806e0" z3="6.399496077420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111390775239e1" y3="9.189250445129e0" z3="-2.911918367993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357863626e1" y3="1.064168232336e1" z3="-5.248875683843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228679588875e1" y3="1.134527324243e1" z3="2.089830947454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479723621444e1" y3="8.501007872511e0" z3="1.441110254430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356276414884e1" y3="9.126230488065e0" z3="-2.262902280724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354370810803e1" y3="1.068676717768e1" z3="-2.977957305299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477977891084e1" y3="1.138208455291e1" z3="-1.950808709318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721613459541e1" y3="8.561101490482e0" z3="2.263795900574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598866617755e1" y3="9.241649905289e0" z3="1.271174267224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599356882113e1" y3="1.066893739322e1" z3="3.411801277462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723021866879e1" y3="1.134448403298e1" z3="1.305961678928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966440569587e1" y3="8.512924499634e0" z3="3.989528653441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842944014527e1" y3="9.233607321735e0" z3="3.236178671759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843232720794e1" y3="1.065890550925e1" z3="3.060251356976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967713232207e1" y3="1.136664934691e1" z3="3.002097586496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.039899311134e-3" y3="1.276025002921e1" z3="-2.761587556317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202726953806e0" y3="1.350339079469e1" z3="1.462519458118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225844015587e0" y3="1.491224628814e1" z3="8.018823111777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.070427259617e-2" y3="1.564997325345e1" z3="-2.980496336893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491840631289e0" y3="1.275575888521e1" z3="2.985537056700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254166240655e0" y3="1.345529121454e1" z3="-3.018548327837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274813962924e0" y3="1.493482078021e1" z3="-3.445414882994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486846650082e0" y3="1.563306084586e1" z3="9.748634142033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911411022461e0" y3="1.275123468491e1" z3="2.475244847820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689208074138e0" y3="1.346751384681e1" z3="1.852418204847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680553868473e0" y3="1.490601418092e1" z3="2.389292071389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912252121201e0" y3="1.560467550356e1" z3="3.458386617341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370515612588e0" y3="1.273719023540e1" z3="2.990485847972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146120693752e0" y3="1.345519784538e1" z3="3.406034885403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150523788297e0" y3="1.487482913649e1" z3="3.514440446623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378822972170e0" y3="1.555007268089e1" z3="2.457353206000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847114800182e0" y3="1.272173050255e1" z3="2.173389659440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598652789564e0" y3="1.344040668173e1" z3="2.763660602355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582294178915e0" y3="1.484520413963e1" z3="2.090194434076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807793284108e0" y3="1.557553391674e1" z3="-1.434359626039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229526372763e1" y3="1.273766839319e1" z3="2.352779498938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106580380449e1" y3="1.341232850917e1" z3="2.206949159618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109253713738e1" y3="1.483298465000e1" z3="-8.764554092770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233400265879e1" y3="1.556624420187e1" z3="6.689642432483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473383508841e1" y3="1.277985878330e1" z3="1.520681777031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352969345528e1" y3="1.346682040646e1" z3="2.467836140638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352457843709e1" y3="1.490295496575e1" z3="2.305067655987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477235842334e1" y3="1.563630729139e1" z3="3.033159950372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726156749029e1" y3="1.278695335938e1" z3="-6.564811818991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597171168939e1" y3="1.353354881741e1" z3="-2.501120774136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599845225107e1" y3="1.494952569381e1" z3="3.223666437647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722031597601e1" y3="1.563119813629e1" z3="3.956536687951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968712308863e1" y3="1.279142630298e1" z3="2.767234676082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848220088949e1" y3="1.351331833977e1" z3="2.550711585143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846462116173e1" y3="1.490990510306e1" z3="3.415207782285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969297325451e1" y3="1.562123035936e1" z3="2.946797837579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.974589400531e-5" y3="1.711060201660e1" z3="-6.720466691318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231840287204e0" y3="1.778053375512e1" z3="3.277582130891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217488433998e0" y3="1.919284174914e1" z3="3.285100179063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.119005025457e-2" y3="1.988439611320e1" z3="2.389757911224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473329740449e0" y3="1.703379455855e1" z3="2.694928282064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267576960748e0" y3="1.777913516231e1" z3="2.033901279691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264382260111e0" y3="1.916371937259e1" z3="2.798016034216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505562625761e0" y3="1.987613373074e1" z3="2.688873772292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902135412252e0" y3="1.700871902975e1" z3="3.325327086445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705015094166e0" y3="1.773678039102e1" z3="3.853464404055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717954840917e0" y3="1.916518609289e1" z3="3.199628522488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945288272471e0" y3="1.988258694954e1" z3="1.988857705008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397703338044e0" y3="1.698111911522e1" z3="-7.739109956046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119355678811e0" y3="1.773259905882e1" z3="-1.100061877412e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161379415561e0" y3="1.917987245340e1" z3="1.693665625850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382725426647e0" y3="1.985493933527e1" z3="1.065630646568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846335266214e0" y3="1.703212987433e1" z3="5.431502605778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640006412001e0" y3="1.773504496628e1" z3="9.819837244199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628548016840e0" y3="1.913354157385e1" z3="1.208946310822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858917774882e0" y3="1.983532520567e1" z3="1.604867802824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229822973864e1" y3="1.698944221191e1" z3="-2.390564946972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105731694543e1" y3="1.772048165891e1" z3="1.293783304689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108086689073e1" y3="1.912363310029e1" z3="1.273054579976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237179960e1" y3="1.985068443429e1" z3="1.444378089307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479197909137e1" y3="1.703368251414e1" z3="2.264185169340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358205266526e1" y3="1.774460904069e1" z3="-1.646508358654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354372175967e1" y3="1.918293296556e1" z3="6.007084435820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475506894046e1" y3="1.987923279622e1" z3="3.251542633171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722543645184e1" y3="1.705023800046e1" z3="4.355739762253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599880733395e1" y3="1.775147671110e1" z3="3.128742503222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600470393232e1" y3="1.916483557738e1" z3="1.052881130996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721575229531e1" y3="1.984314689304e1" z3="3.870998022483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968663483528e1" y3="1.705981299887e1" z3="3.791066435489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845275234370e1" y3="1.776699470349e1" z3="4.282824354452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844465157059e1" y3="1.917457872236e1" z3="2.674466176092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967167810940e1" y3="1.989668564603e1" z3="2.134359004763e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354654461554e-1" y3="1.654847321348e1" z3="-1.428049616142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677926164473e0" y3="1.730802823371e1" z3="-1.297525702767e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301152159527e1" y3="1.735555548054e1" z3="-1.456000900317e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.370489291835e0" y3="1.417117235194e1" z3="-1.576216980140e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042802986710e1" y3="1.513347913153e1" z3="-1.379614310148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663036741748e1" y3="1.324317400679e1" z3="-1.298586165621e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148442092027e0" y3="9.743852107091e0" z3="-1.351521186277e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906263735247e0" y3="8.831708642187e0" z3="-1.591426078899e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354719278512e1" y3="9.860979644027e0" z3="-1.471732057232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091002367645e0" y3="8.703392150756e0" z3="-1.544134096960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043731975160e1" y3="8.685825751329e0" z3="-1.475114658728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789023897610e1" y3="6.793588770997e0" z3="-1.263260905515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776009256491e0" y3="2.633614837980e0" z3="-1.589880911862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537866153552e0" y3="2.637401404768e0" z3="-1.532852405545e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394226637469e1" y3="2.618528425227e0" z3="-1.376560108214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.280924908317e0" y3="1.470055230650e0" z3="-1.461874186701e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778343719597e0" y3="1.521974948783e0" z3="-1.379963692223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656599669201e1" y3="2.574660182476e-1" z3="-1.631326720250e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.012,-.0093,.017;-1.1899,.6978,-.1217;-1.1559,2.1449,-.3759;.033,2.8945,.0243;2.5172,.0003,.049;1.2706,.6817,-.2498;1.2766,2.1981,-.1911;2.5168,2.8732,.1164;4.953,.0211,.0156;3.7113,.7244,-.0419;3.6881,2.1473,-.0471;4.9106,2.8955,-.2389;7.3793,-.0124,-.0399;6.1846,.6919,-.1334;6.2172,2.1449,-.3611;7.4035,2.8753,.0476;9.8815,-.0151,.1362;8.6519,.6867,-.2061;8.6623,2.1899,-.0668;9.8664,2.8562,.3891;12.3036,-.007,.2346;11.0667,.7032,.2434;11.067,2.142,.3662;12.277,2.8653,.3814;14.7179,.0182,-.0514;13.5159,.6954,.1027;13.4694,2.151,-.0728;14.7402,2.9061,-.1612;17.2412,-.0255,-.3778;15.9332,.7416,-.4235;15.9909,2.1717,-.1711;17.191,2.8396,-.1046;19.6938,.0286,-.0264;18.4662,.7422,-.1831;18.4239,2.1192,-.1864;19.6586,2.8837,-.3142;.014,4.2436,.3155;-1.2359,4.9547,.3538;-1.2297,6.3804,.5319;.0006,7.0918,.5749;2.496,4.2738,.347;1.256,4.9757,.4551;1.2453,6.3738,.546;2.4785,7.1102,.4207;4.9372,4.2873,.1816;3.7216,4.9778,.3678;3.7316,6.4011,.3446;4.9282,7.0711,.0978;7.3887,4.2394,.2713;6.1526,4.9617,.2533;6.1651,6.3838,.1943;7.3894,7.0519,.1062;9.846,4.2579,.5562;8.6133,4.9567,.455;8.6092,6.3632,.3338;9.8496,7.054,.2924;12.2965,4.2595,.5229;11.0737,4.9726,.6273;11.0574,6.3933,.5048;12.3048,7.1202,.4228;14.7524,4.3089,.2256;13.5441,4.9867,.4493;13.5428,6.3991,.5001;14.7731,7.1007,.3889;17.2179,4.2712,.0406;15.9838,4.9912,.1767;15.9767,6.3902,.2558;17.1888,7.1326,-.0329;19.677,4.2727,.1272;18.4351,4.9375,.143;18.4859,6.3854,.0027;19.6897,7.106,.3832;-.0247,8.4909,.4172;-1.2233,9.2218,.3871;-1.2245,10.6557,.2612;-.0199,11.3788,.0503;2.456,8.477,.2256;1.2018,9.1655,.0252;1.2171,10.6374,-.2149;2.4893,11.3596,-.0367;4.8972,8.4552,-.3642;3.6291,9.2026,-.2479;3.6856,10.6562,-.0545;4.9147,11.3395,.0726;7.4146,8.4689,-.2439;6.1563,9.229,-.4233;6.1522,10.6484,-.0475;7.3607,11.3174,.1297;9.8379,8.4498,-.1464;8.6201,9.2209,.0282;8.6127,10.5933,.0922;9.858,11.3114,.1236;12.3243,8.4545,.064;11.1139,9.1893,-.2912;11.0836,10.6417,-.0525;12.2868,11.3453,.0209;14.7972,8.501,.1441;13.5628,9.1262,-.2263;13.5437,10.6868,-.2978;14.7798,11.3821,-.0195;17.2161,8.5611,.2264;15.9887,9.2416,.1271;15.9936,10.6689,.0341;17.2302,11.3445,.1306;19.6644,8.5129,.399;18.4294,9.2336,.3236;18.4323,10.6589,.306;19.6771,11.3666,.3002;-.007,12.7603,-.0276;-1.2027,13.5034,.1463;-1.2258,14.9122,.0802;-.0207,15.65,-.298;2.4918,12.7558,.0299;1.2542,13.4553,-.3019;1.2748,14.9348,-.3445;2.4868,15.6331,.0975;4.9114,12.7512,.2475;3.6892,13.4675,.1852;3.6806,14.906,.2389;4.9123,15.6047,.3458;7.3705,12.7372,.299;6.1461,13.4552,.3406;6.1505,14.8748,.3514;7.3788,15.5501,.2457;9.8471,12.7217,.2173;8.5987,13.4404,.2764;8.5823,14.8452,.209;9.8078,15.5755,-.1434;12.2953,12.7377,.2353;11.0658,13.4123,.2207;11.0925,14.833,-.0876;12.334,15.5662,.0669;14.7338,12.7799,.1521;13.5297,13.4668,.2468;13.5246,14.903,.2305;14.7724,15.6363,.3033;17.2616,12.787,-.0656;15.9717,13.5335,-.025;15.9985,14.9495,.3224;17.2203,15.6312,.3957;19.6871,12.7914,.2767;18.4822,13.5133,.2551;18.4646,14.9099,.3415;19.693,15.6212,.2947;-.0001,17.1106,-.0672;-1.2318,17.7805,.3278;-1.2175,19.1928,.3285;.0212,19.8844,.239;2.4733,17.0338,.2695;1.2676,17.7791,.2034;1.2644,19.1637,.2798;2.5056,19.8761,.2689;4.9021,17.0087,.3325;3.705,17.7368,.3853;3.718,19.1652,.32;4.9453,19.8826,.1989;7.3977,16.9811,-.0774;6.1194,17.7326,-.0011;6.1614,19.1799,.1694;7.3827,19.8549,.1066;9.8463,17.0321,.0543;8.64,17.735,.0982;8.6285,19.1335,.1209;9.8589,19.8353,.1605;12.2982,16.9894,-.2391;11.0573,17.7205,.0129;11.0809,19.1236,.1273;12.3124,19.8507,.1444;14.792,17.0337,.2264;13.5821,17.7446,-.1647;13.5437,19.1829,.0601;14.7551,19.8792,.0325;17.2254,17.0502,.4356;15.9988,17.7515,.3129;16.0047,19.1648,.1053;17.2158,19.8431,.0387;19.6866,17.0598,.3791;18.4528,17.767,.4283;18.4447,19.1746,.2674;19.6717,19.8967,.2134;-.1355,16.5485,-1.428;6.6779,17.308,-1.2975;13.0115,17.3556,-1.456;1.3705,14.1712,-1.5762;10.428,15.1335,-1.3796;16.6304,13.2432,-1.2986;1.1484,9.7439,-1.3515;6.9063,8.8317,-1.5914;13.5472,9.861,-1.4717;4.091,8.7034,-1.5441;10.4373,8.6858,-1.4751;17.8902,6.7936,-1.2633;-1.776,2.6336,-1.5899;5.5379,2.6374,-1.5329;13.9423,2.6185,-1.3766;1.2809,1.4701,-1.4619;8.7783,1.522,-1.38;16.566,.2575,-1.6313;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="180">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.203623298601e-2" y3="-9.336027395909e-3" z3="1.696893789863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189927819424e0" y3="6.978252313752e-1" z3="-1.217345444326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155885256470e0" y3="2.144876918924e0" z3="-3.758792080170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.298955658979e-2" y3="2.894509885735e0" z3="2.430093879970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517241006118e0" y3="2.914886702304e-4" z3="4.895278975761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270570685118e0" y3="6.816793645396e-1" z3="-2.497899619811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276627452645e0" y3="2.198120420674e0" z3="-1.911228199498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516841888704e0" y3="2.873199834448e0" z3="1.164008283316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.953021101242e0" y3="2.111047561795e-2" z3="1.561878365927e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711270801360e0" y3="7.243805508262e-1" z3="-4.192098091485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688104094196e0" y3="2.147307660725e0" z3="-4.706483970032e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.910619932148e0" y3="2.895508653615e0" z3="-2.388636784056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379339340731e0" y3="-1.236201433241e-2" z3="-3.988226670916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184630914018e0" y3="6.918836478804e-1" z3="-1.334123536812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217163829315e0" y3="2.144873248320e0" z3="-3.610554201982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403481919656e0" y3="2.875272625836e0" z3="4.762108509773e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881510746725e0" y3="-1.507484489748e-2" z3="1.362241478275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651859156458e0" y3="6.866530782492e-1" z3="-2.061277935098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662265038860e0" y3="2.189945530352e0" z3="-6.675260515013e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866381603094e0" y3="2.856154519348e0" z3="3.891040379577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230358141986e1" y3="-6.989297899532e-3" z3="2.346240175960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106667507592e1" y3="7.032217078888e-1" z3="2.434324180661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106700416722e1" y3="2.141950065954e0" z3="3.661500306248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227695900446e1" y3="2.865263034537e0" z3="3.813889666035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471789265511e1" y3="1.823833454960e-2" z3="-5.135008006504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351593956751e1" y3="6.954210647849e-1" z3="1.027321187267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346943985151e1" y3="2.150953447654e0" z3="-7.282786331762e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474024191210e1" y3="2.906066176620e0" z3="-1.611677806526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724122099504e1" y3="-2.549221480954e-2" z3="-3.777873479759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593319318635e1" y3="7.415938669047e-1" z3="-4.235241971069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599092099658e1" y3="2.171696827892e0" z3="-1.710506738918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719095822228e1" y3="2.839649940098e0" z3="-1.045829519349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969382655127e1" y3="2.855345501119e-2" z3="-2.644086336514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846617625080e1" y3="7.421918544285e-1" z3="-1.831042957199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842389480606e1" y3="2.119228846933e0" z3="-1.863849968183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965856220454e1" y3="2.883684675512e0" z3="-3.141605515051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.396044903765e-2" y3="4.243581031187e0" z3="3.154783692294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235880239172e0" y3="4.954696928728e0" z3="3.537665166121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229748487555e0" y3="6.380365123285e0" z3="5.318666831682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.358911602419e-4" y3="7.091752576421e0" z3="5.748506532353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495981257535e0" y3="4.273801117176e0" z3="3.469709341280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256036694789e0" y3="4.975672376360e0" z3="4.550800572600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245346651000e0" y3="6.373790791519e0" z3="5.459779727111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.478473289209e0" y3="7.110198622627e0" z3="4.206732472541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937165053762e0" y3="4.287266982063e0" z3="1.815968427124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.721626434872e0" y3="4.977765937196e0" z3="3.677626507327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.731599644666e0" y3="6.401118629545e0" z3="3.445560996251e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928210206914e0" y3="7.071110649023e0" z3="9.775374749730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388708006920e0" y3="4.239361886379e0" z3="2.712521671567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152566725479e0" y3="4.961656622206e0" z3="2.532880789301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165081119695e0" y3="6.383815464833e0" z3="1.943179615217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389431165078e0" y3="7.051939867527e0" z3="1.061538654998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845987223969e0" y3="4.257854918829e0" z3="5.562102921710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613272007720e0" y3="4.956663959025e0" z3="4.549642362660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609223192400e0" y3="6.363176509893e0" z3="3.337749467505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849611543196e0" y3="7.053951682420e0" z3="2.923889061091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229645666668e1" y3="4.259500153327e0" z3="5.228843913505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107372117329e1" y3="4.972556467958e0" z3="6.272917265077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105741369990e1" y3="6.393348652637e0" z3="5.048271124829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230475452596e1" y3="7.120206044982e0" z3="4.228468858691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475240321079e1" y3="4.308857605674e0" z3="2.256044845334e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354407850898e1" y3="4.986668251411e0" z3="4.493294427964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354278994486e1" y3="6.399137235775e0" z3="5.001340703910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477305908581e1" y3="7.100699576708e0" z3="3.888796702671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721790958255e1" y3="4.271236459242e0" z3="4.058786784403e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598381440610e1" y3="4.991223700244e0" z3="1.767004142471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597670234479e1" y3="6.390238541054e0" z3="2.558193403481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718879533934e1" y3="7.132569749792e0" z3="-3.286247658108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967703978488e1" y3="4.272744810833e0" z3="1.271872937310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843510285757e1" y3="4.937457190182e0" z3="1.429781704513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848591016756e1" y3="6.385444614043e0" z3="2.718535449289e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968967011432e1" y3="7.105999375552e0" z3="3.831596877582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.465471589583e-2" y3="8.490900046507e0" z3="4.172438975968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223259570566e0" y3="9.221826982432e0" z3="3.870787425285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224526604538e0" y3="1.065567321567e1" z3="2.612433333377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.993055187801e-2" y3="1.137875955967e1" z3="5.033858862810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456041631097e0" y3="8.476995915518e0" z3="2.255643224954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201790838590e0" y3="9.165538100388e0" z3="2.518228928922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217089154815e0" y3="1.063738949087e1" z3="-2.149116007494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489311842593e0" y3="1.135961895005e1" z3="-3.670351937573e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897200292975e0" y3="8.455220070367e0" z3="-3.641936167291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629057959109e0" y3="9.202628479722e0" z3="-2.479073778396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685638722845e0" y3="1.065624504030e1" z3="-5.449164343471e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914695396618e0" y3="1.133950227768e1" z3="7.260541597549e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414553944491e0" y3="8.468945021772e0" z3="-2.439163256454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156338178754e0" y3="9.229006980120e0" z3="-4.233395939899e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152185984142e0" y3="1.064837474270e1" z3="-4.751412189768e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360709673482e0" y3="1.131739700436e1" z3="1.296828841591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.837939341460e0" y3="8.449831430415e0" z3="-1.463516486360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620074027927e0" y3="9.220891652549e0" z3="2.815153610930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612707612309e0" y3="1.059334229722e1" z3="9.223984159382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858011995691e0" y3="1.131140874245e1" z3="1.236056171406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232433032147e1" y3="8.454451620806e0" z3="6.399496077420e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111390775239e1" y3="9.189250445129e0" z3="-2.911918367993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108357863626e1" y3="1.064168232336e1" z3="-5.248875683843e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228679588875e1" y3="1.134527324243e1" z3="2.089830947454e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479723621444e1" y3="8.501007872511e0" z3="1.441110254430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356276414884e1" y3="9.126230488065e0" z3="-2.262902280724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354370810803e1" y3="1.068676717768e1" z3="-2.977957305299e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477977891084e1" y3="1.138208455291e1" z3="-1.950808709318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721613459541e1" y3="8.561101490482e0" z3="2.263795900574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598866617755e1" y3="9.241649905289e0" z3="1.271174267224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599356882113e1" y3="1.066893739322e1" z3="3.411801277462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723021866879e1" y3="1.134448403298e1" z3="1.305961678928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966440569587e1" y3="8.512924499634e0" z3="3.989528653441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842944014527e1" y3="9.233607321735e0" z3="3.236178671759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843232720794e1" y3="1.065890550925e1" z3="3.060251356976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967713232207e1" y3="1.136664934691e1" z3="3.002097586496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.039899311134e-3" y3="1.276025002921e1" z3="-2.761587556317e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202726953806e0" y3="1.350339079469e1" z3="1.462519458118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225844015587e0" y3="1.491224628814e1" z3="8.018823111777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.070427259617e-2" y3="1.564997325345e1" z3="-2.980496336893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491840631289e0" y3="1.275575888521e1" z3="2.985537056700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.254166240655e0" y3="1.345529121454e1" z3="-3.018548327837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274813962924e0" y3="1.493482078021e1" z3="-3.445414882994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486846650082e0" y3="1.563306084586e1" z3="9.748634142033e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911411022461e0" y3="1.275123468491e1" z3="2.475244847820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689208074138e0" y3="1.346751384681e1" z3="1.852418204847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.680553868473e0" y3="1.490601418092e1" z3="2.389292071389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912252121201e0" y3="1.560467550356e1" z3="3.458386617341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370515612588e0" y3="1.273719023540e1" z3="2.990485847972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146120693752e0" y3="1.345519784538e1" z3="3.406034885403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150523788297e0" y3="1.487482913649e1" z3="3.514440446623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378822972170e0" y3="1.555007268089e1" z3="2.457353206000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847114800182e0" y3="1.272173050255e1" z3="2.173389659440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598652789564e0" y3="1.344040668173e1" z3="2.763660602355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582294178915e0" y3="1.484520413963e1" z3="2.090194434076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807793284108e0" y3="1.557553391674e1" z3="-1.434359626039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229526372763e1" y3="1.273766839319e1" z3="2.352779498938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106580380449e1" y3="1.341232850917e1" z3="2.206949159618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109253713738e1" y3="1.483298465000e1" z3="-8.764554092770e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233400265879e1" y3="1.556624420187e1" z3="6.689642432483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473383508841e1" y3="1.277985878330e1" z3="1.520681777031e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352969345528e1" y3="1.346682040646e1" z3="2.467836140638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352457843709e1" y3="1.490295496575e1" z3="2.305067655987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477235842334e1" y3="1.563630729139e1" z3="3.033159950372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726156749029e1" y3="1.278695335938e1" z3="-6.564811818991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597171168939e1" y3="1.353354881741e1" z3="-2.501120774136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599845225107e1" y3="1.494952569381e1" z3="3.223666437647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722031597601e1" y3="1.563119813629e1" z3="3.956536687951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968712308863e1" y3="1.279142630298e1" z3="2.767234676082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848220088949e1" y3="1.351331833977e1" z3="2.550711585143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846462116173e1" y3="1.490990510306e1" z3="3.415207782285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969297325451e1" y3="1.562123035936e1" z3="2.946797837579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.974589400531e-5" y3="1.711060201660e1" z3="-6.720466691318e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.231840287204e0" y3="1.778053375512e1" z3="3.277582130891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.217488433998e0" y3="1.919284174914e1" z3="3.285100179063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.119005025457e-2" y3="1.988439611320e1" z3="2.389757911224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473329740449e0" y3="1.703379455855e1" z3="2.694928282064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267576960748e0" y3="1.777913516231e1" z3="2.033901279691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.264382260111e0" y3="1.916371937259e1" z3="2.798016034216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.505562625761e0" y3="1.987613373074e1" z3="2.688873772292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902135412252e0" y3="1.700871902975e1" z3="3.325327086445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705015094166e0" y3="1.773678039102e1" z3="3.853464404055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717954840917e0" y3="1.916518609289e1" z3="3.199628522488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.945288272471e0" y3="1.988258694954e1" z3="1.988857705008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.397703338044e0" y3="1.698111911522e1" z3="-7.739109956046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119355678811e0" y3="1.773259905882e1" z3="-1.100061877412e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161379415561e0" y3="1.917987245340e1" z3="1.693665625850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382725426647e0" y3="1.985493933527e1" z3="1.065630646568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846335266214e0" y3="1.703212987433e1" z3="5.431502605778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.640006412001e0" y3="1.773504496628e1" z3="9.819837244199e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628548016840e0" y3="1.913354157385e1" z3="1.208946310822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858917774882e0" y3="1.983532520567e1" z3="1.604867802824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229822973864e1" y3="1.698944221191e1" z3="-2.390564946972e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105731694543e1" y3="1.772048165891e1" z3="1.293783304689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108086689073e1" y3="1.912363310029e1" z3="1.273054579976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231237179960e1" y3="1.985068443429e1" z3="1.444378089307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479197909137e1" y3="1.703368251414e1" z3="2.264185169340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358205266526e1" y3="1.774460904069e1" z3="-1.646508358654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354372175967e1" y3="1.918293296556e1" z3="6.007084435820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475506894046e1" y3="1.987923279622e1" z3="3.251542633171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722543645184e1" y3="1.705023800046e1" z3="4.355739762253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599880733395e1" y3="1.775147671110e1" z3="3.128742503222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600470393232e1" y3="1.916483557738e1" z3="1.052881130996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721575229531e1" y3="1.984314689304e1" z3="3.870998022483e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968663483528e1" y3="1.705981299887e1" z3="3.791066435489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845275234370e1" y3="1.776699470349e1" z3="4.282824354452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844465157059e1" y3="1.917457872236e1" z3="2.674466176092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967167810940e1" y3="1.989668564603e1" z3="2.134359004763e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354654461554e-1" y3="1.654847321348e1" z3="-1.428049616142e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.677926164473e0" y3="1.730802823371e1" z3="-1.297525702767e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.301152159527e1" y3="1.735555548054e1" z3="-1.456000900317e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.370489291835e0" y3="1.417117235194e1" z3="-1.576216980140e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042802986710e1" y3="1.513347913153e1" z3="-1.379614310148e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663036741748e1" y3="1.324317400679e1" z3="-1.298586165621e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.148442092027e0" y3="9.743852107091e0" z3="-1.351521186277e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906263735247e0" y3="8.831708642187e0" z3="-1.591426078899e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354719278512e1" y3="9.860979644027e0" z3="-1.471732057232e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091002367645e0" y3="8.703392150756e0" z3="-1.544134096960e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043731975160e1" y3="8.685825751329e0" z3="-1.475114658728e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789023897610e1" y3="6.793588770997e0" z3="-1.263260905515e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776009256491e0" y3="2.633614837980e0" z3="-1.589880911862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537866153552e0" y3="2.637401404768e0" z3="-1.532852405545e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394226637469e1" y3="2.618528425227e0" z3="-1.376560108214e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.280924908317e0" y3="1.470055230650e0" z3="-1.461874186701e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778343719597e0" y3="1.521974948783e0" z3="-1.379963692223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656599669201e1" y3="2.574660182476e-1" z3="-1.631326720250e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.012,-.0093,.017;-1.1899,.6978,-.1217;-1.1559,2.1449,-.3759;.033,2.8945,.0243;2.5172,.0003,.049;1.2706,.6817,-.2498;1.2766,2.1981,-.1911;2.5168,2.8732,.1164;4.953,.0211,.0156;3.7113,.7244,-.0419;3.6881,2.1473,-.0471;4.9106,2.8955,-.2389;7.3793,-.0124,-.0399;6.1846,.6919,-.1334;6.2172,2.1449,-.3611;7.4035,2.8753,.0476;9.8815,-.0151,.1362;8.6519,.6867,-.2061;8.6623,2.1899,-.0668;9.8664,2.8562,.3891;12.3036,-.007,.2346;11.0667,.7032,.2434;11.067,2.142,.3662;12.277,2.8653,.3814;14.7179,.0182,-.0514;13.5159,.6954,.1027;13.4694,2.151,-.0728;14.7402,2.9061,-.1612;17.2412,-.0255,-.3778;15.9332,.7416,-.4235;15.9909,2.1717,-.1711;17.191,2.8396,-.1046;19.6938,.0286,-.0264;18.4662,.7422,-.1831;18.4239,2.1192,-.1864;19.6586,2.8837,-.3142;.014,4.2436,.3155;-1.2359,4.9547,.3538;-1.2297,6.3804,.5319;.0006,7.0918,.5749;2.496,4.2738,.347;1.256,4.9757,.4551;1.2453,6.3738,.546;2.4785,7.1102,.4207;4.9372,4.2873,.1816;3.7216,4.9778,.3678;3.7316,6.4011,.3446;4.9282,7.0711,.0978;7.3887,4.2394,.2713;6.1526,4.9617,.2533;6.1651,6.3838,.1943;7.3894,7.0519,.1062;9.846,4.2579,.5562;8.6133,4.9567,.455;8.6092,6.3632,.3338;9.8496,7.054,.2924;12.2965,4.2595,.5229;11.0737,4.9726,.6273;11.0574,6.3933,.5048;12.3048,7.1202,.4228;14.7524,4.3089,.2256;13.5441,4.9867,.4493;13.5428,6.3991,.5001;14.7731,7.1007,.3889;17.2179,4.2712,.0406;15.9838,4.9912,.1767;15.9767,6.3902,.2558;17.1888,7.1326,-.0329;19.677,4.2727,.1272;18.4351,4.9375,.143;18.4859,6.3854,.0027;19.6897,7.106,.3832;-.0247,8.4909,.4172;-1.2233,9.2218,.3871;-1.2245,10.6557,.2612;-.0199,11.3788,.0503;2.456,8.477,.2256;1.2018,9.1655,.0252;1.2171,10.6374,-.2149;2.4893,11.3596,-.0367;4.8972,8.4552,-.3642;3.6291,9.2026,-.2479;3.6856,10.6562,-.0545;4.9147,11.3395,.0726;7.4146,8.4689,-.2439;6.1563,9.229,-.4233;6.1522,10.6484,-.0475;7.3607,11.3174,.1297;9.8379,8.4498,-.1464;8.6201,9.2209,.0282;8.6127,10.5933,.0922;9.858,11.3114,.1236;12.3243,8.4545,.064;11.1139,9.1893,-.2912;11.0836,10.6417,-.0525;12.2868,11.3453,.0209;14.7972,8.501,.1441;13.5628,9.1262,-.2263;13.5437,10.6868,-.2978;14.7798,11.3821,-.0195;17.2161,8.5611,.2264;15.9887,9.2416,.1271;15.9936,10.6689,.0341;17.2302,11.3445,.1306;19.6644,8.5129,.399;18.4294,9.2336,.3236;18.4323,10.6589,.306;19.6771,11.3666,.3002;-.007,12.7603,-.0276;-1.2027,13.5034,.1463;-1.2258,14.9122,.0802;-.0207,15.65,-.298;2.4918,12.7558,.0299;1.2542,13.4553,-.3019;1.2748,14.9348,-.3445;2.4868,15.6331,.0975;4.9114,12.7512,.2475;3.6892,13.4675,.1852;3.6806,14.906,.2389;4.9123,15.6047,.3458;7.3705,12.7372,.299;6.1461,13.4552,.3406;6.1505,14.8748,.3514;7.3788,15.5501,.2457;9.8471,12.7217,.2173;8.5987,13.4404,.2764;8.5823,14.8452,.209;9.8078,15.5755,-.1434;12.2953,12.7377,.2353;11.0658,13.4123,.2207;11.0925,14.833,-.0876;12.334,15.5662,.0669;14.7338,12.7799,.1521;13.5297,13.4668,.2468;13.5246,14.903,.2305;14.7724,15.6363,.3033;17.2616,12.787,-.0656;15.9717,13.5335,-.025;15.9985,14.9495,.3224;17.2203,15.6312,.3957;19.6871,12.7914,.2767;18.4822,13.5133,.2551;18.4646,14.9099,.3415;19.693,15.6212,.2947;-.0001,17.1106,-.0672;-1.2318,17.7805,.3278;-1.2175,19.1928,.3285;.0212,19.8844,.239;2.4733,17.0338,.2695;1.2676,17.7791,.2034;1.2644,19.1637,.2798;2.5056,19.8761,.2689;4.9021,17.0087,.3325;3.705,17.7368,.3853;3.718,19.1652,.32;4.9453,19.8826,.1989;7.3977,16.9811,-.0774;6.1194,17.7326,-.0011;6.1614,19.1799,.1694;7.3827,19.8549,.1066;9.8463,17.0321,.0543;8.64,17.735,.0982;8.6285,19.1335,.1209;9.8589,19.8353,.1605;12.2982,16.9894,-.2391;11.0573,17.7205,.0129;11.0809,19.1236,.1273;12.3124,19.8507,.1444;14.792,17.0337,.2264;13.5821,17.7446,-.1647;13.5437,19.1829,.0601;14.7551,19.8792,.0325;17.2254,17.0502,.4356;15.9988,17.7515,.3129;16.0047,19.1648,.1053;17.2158,19.8431,.0387;19.6866,17.0598,.3791;18.4528,17.767,.4283;18.4447,19.1746,.2674;19.6717,19.8967,.2134;-.1355,16.5485,-1.428;6.6779,17.308,-1.2975;13.0115,17.3556,-1.456;1.3705,14.1712,-1.5762;10.428,15.1335,-1.3796;16.6304,13.2432,-1.2986;1.1484,9.7439,-1.3515;6.9063,8.8317,-1.5914;13.5472,9.861,-1.4717;4.091,8.7034,-1.5441;10.4373,8.6858,-1.4751;17.8902,6.7936,-1.2633;-1.776,2.6336,-1.5899;5.5379,2.6374,-1.5329;13.9423,2.6185,-1.3766;1.2809,1.4701,-1.4619;8.7783,1.522,-1.38;16.566,.2575,-1.6313;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6382643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7031396</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301374</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7980759</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5999199</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0455086</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6306788</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6817227</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305017</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6314076</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6454333</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6304239</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6289030</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289406</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6299217</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6259552</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294918</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6267030</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299106</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6298272</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6274410</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298883</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6298089</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6285024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297319</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6289988</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297725</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.629233</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-2.235301147831e-2 1.535992149425e-2 -1.421922716202e-2 2.255634463010e-2 1.532722498578e-2 -6.570096092508e-3 5.832656939548e-2 -1.090047366955e-2 1.938492589407e-3 -2.057215584090e-2 -2.891129910039e-2 -2.060811211720e-2 -1.005432607606e-2 -6.921105006401e-3 -5.857242623449e-3 -1.280911882016e-2 3.111769959917e-2 -1.377352063296e-2 1.123142740738e-4 -1.097577370236e-2 -6.526027679520e-3 -1.582998384002e-3 -1.426194898737e-2 9.743582708183e-4 -2.461602466727e-2 -1.880821978166e-2 1.761736413542e-2 2.477689989167e-2 4.230721100382e-4 7.328950538545e-4 8.468996208034e-4 2.246808499314e-2 4.185387096266e-4 1.514434031016e-2 1.436629782371e-2 1.053225327202e-3 1.100084208081e-2 -5.714464480381e-3 1.597958153796e-2 -3.034614944849e-2 1.036755108825e-2 2.006146846942e-3 8.374852136370e-3 -1.535674174519e-2 -1.405524686319e-2 8.056039589235e-4 3.746221326432e-2 8.125155536477e-3 -7.782064816532e-3 -1.085257490587e-2 
4.161638926094e-3 1.849626942141e-2 1.092823154593e-2 -1.054050196391e-2 1.907116892462e-2 -2.374233933135e-2 -2.101487125411e-2 1.379225921508e-3 4.676644006266e-3 1.713895545315e-3 -1.806401340448e-2 -3.319777055600e-2 1.027705348136e-2 1.174558409193e-2 2.246218313832e-2 -2.086383198698e-3 -6.173277437451e-3 1.250648825219e-3 -1.986359756585e-4 -1.233710455703e-2 -2.435646892193e-6 2.860138467869e-3 1.112302587397e-2 -2.371919886375e-2 -1.727644621720e-2 1.506898429030e-2 6.471906711961e-2 -7.768248000633e-3 7.188199568174e-3 8.646711772364e-3 -1.102588623736e-2 -9.664748440737e-3 -1.926526619461e-2 -2.991650677238e-2 -2.702626207406e-2 -6.532794525128e-3 -8.533737115068e-3 1.778447447693e-2 -1.713794366324e-2 -1.696464447063e-2 1.578507047208e-2 1.191732584886e-4 -9.638035033068e-3 -1.530048656719e-3 -1.273050445015e-3 1.695870564873e-2 -2.183526048107e-2 -1.851777241079e-2 1.144348580490e-2 8.543885879140e-3 -4.192766398372e-3 2.550893451831e-3 -3.347761213739e-3 2.944958524920e-2 -3.125774278817e-3 
-2.828042722759e-2 -2.447125293748e-2 -2.224856242309e-2 4.049646896554e-2 1.972255322086e-2 -8.318614305600e-3 -2.178147045157e-2 -5.853786206624e-3 -1.322683595630e-2 3.337910237281e-2 9.351922488247e-3 -1.544276970978e-2 -3.726565172007e-3 -2.032954874095e-2 -1.136349821174e-2 3.652964866394e-2 2.032471241466e-2 4.389532133901e-3 -2.802703175294e-2 -2.405199041820e-3 -6.384756500731e-3 -5.775015844935e-3 7.734645568547e-3 -1.275437561950e-2 -1.491216810924e-2 4.615231012566e-2 -2.001552428787e-2 1.074220400700e-3 -2.978618247149e-2 1.254089694117e-2 -2.708938616224e-2 6.550909309609e-3 2.929550462304e-2 -1.691748018720e-2 -1.819125056830e-2 5.973378730824e-3 -7.490732183506e-3 -7.963415263852e-3 3.892174097374e-3 4.390911364518e-4 -3.876782449869e-3 8.503826984365e-3 -3.477416645599e-2 7.025749923664e-3 -4.459932399755e-3 -2.293625452600e-2 -3.574756833732e-2 -1.370928261681e-2 3.052524125651e-2 2.225414063456e-3 -2.183938110419e-2 -2.466970587260e-2 -1.823539731735e-2 5.081200837679e-3 1.704205758823e-2 
-1.982894476972e-3 2.207527846318e-2 1.319108779304e-4 -7.136156374178e-4 -1.750306598500e-3 -1.524837871069e-2 -1.831988540459e-2 -7.969664735343e-3 2.471847112801e-2 -1.862657468530e-2 -5.847090511022e-3 1.902222362222e-2 2.595045379682e-3 5.967990135918e-3 -1.395475381075e-3 1.743679945873e-2 8.839218571747e-3 1.484437565655e-2 -3.103115066143e-2 -1.272190726689e-2 1.535558498036e-2 1.835272862059e-2 3.784810338293e-3 -8.558140153830e-3 1.320860937071e-2 1.799872087415e-2 9.174118455196e-3 2.052628952751e-2 -1.471983021881e-2 -3.354722211013e-2 -1.530774774492e-2 -2.285929443238e-3 2.818516604975e-2 1.627909205043e-2 9.843685546587e-3 -1.591408037088e-2 -1.817879991903e-2 3.044301458039e-2 1.548085497360e-2 -1.953420336004e-2 7.399196766088e-3 5.343800697447e-3 -1.697037697601e-2 -1.151797119809e-2 2.832183544913e-2 2.297900001414e-2 6.695673429353e-3 -7.827724967813e-3 1.595655821385e-2 -3.606666918801e-3 5.962544582983e-3 1.665990620137e-3 2.018709987910e-2 -3.133957027364e-2 -3.471728988978e-3 
6.072154570065e-3 1.643030771900e-3 -1.795367160675e-2 9.682908425683e-3 -2.264260453070e-2 -4.550946102943e-4 9.476715140738e-3 -1.828633465214e-3 2.736714574181e-2 5.861904609583e-3 -1.419479591186e-2 -1.484303538458e-2 6.683297086272e-3 1.851694963004e-3 -3.467534846516e-2 -2.747319294529e-2 -6.005606820077e-4 2.721204300662e-2 -7.515504323131e-3 3.233683824537e-2 1.045788361983e-2 1.179408842029e-2 -3.336101021630e-2 9.390323569071e-3 1.205278134253e-2 -4.776369256970e-3 -9.106977355353e-3 2.306464594858e-2 1.937071950477e-2 -1.458354313020e-2 -1.459685151862e-2 1.255903482228e-2 -3.091096173051e-2 3.222117436639e-4 -1.787137286025e-2 6.975559586406e-3 6.523081181690e-3 1.782695745943e-2 2.647031333718e-2 6.770868523892e-3 -5.129654954915e-3 6.195577663472e-3 -3.710016805033e-3 -1.377464809060e-2 -2.349294766587e-3 1.719058356430e-2 3.594884335504e-2 -2.701608632434e-2 -6.594603944548e-3 2.209567997122e-2 -3.093279353861e-3 -1.307299687007e-2 4.503915816500e-3 3.130572466951e-3 -9.597216220849e-3 
-3.810771143432e-2 1.271699646470e-2 -1.256111572814e-2 -2.315591094909e-2 8.229906083054e-3 -7.172701398252e-3 2.287327138933e-3 1.342662841528e-2 -8.485677950075e-3 -3.639155315724e-2 -2.467129572587e-2 -1.830854581616e-2 2.438947271062e-2 1.157033282011e-2 -6.213316323750e-3 -5.569104328928e-4 1.910582991224e-2 3.781703566184e-3 -5.466284298160e-3 -1.169060074814e-2 -6.080867564082e-3 -6.556462777075e-3 3.654040079553e-3 -1.800936443748e-4 6.474267878257e-3 -1.113170382147e-2 1.299167564298e-2 1.684032766365e-3 -1.570867947051e-2 2.494105499101e-2 1.576970191195e-2 2.748584369865e-2 3.055696696704e-3 -2.813206999586e-3 1.073482524817e-2 -1.384945923605e-2 9.173866137335e-3 1.113739577737e-2 7.663314195353e-3 8.227524637418e-3 -2.802052188945e-2 3.951462191207e-2 2.681375777589e-2 3.742862698983e-2 6.705272260532e-3 6.731892376789e-3 -1.418648077245e-2 2.523471780447e-2 1.140469345445e-2 2.087943620400e-2 2.928887681172e-2 -3.670521947153e-2 -6.111733470264e-3 1.059472478904e-2 -2.627877217632e-2 
-4.522947599475e-4 9.414843798248e-3 8.659369479888e-3 3.188369439146e-3 5.834353763022e-3 5.036913972708e-3 -1.741634262476e-3 9.761272497651e-3 -3.080459579095e-2 5.298502535881e-3 6.486155074164e-3 3.303798658472e-2 1.673569211072e-2 -2.272128760682e-3 1.559903223346e-2 -3.835836052993e-3 1.686859088752e-2 3.409510900418e-2 -4.828614729814e-3 1.519618328901e-2 -3.593999788012e-3 -6.668207141899e-3 4.747763540096e-3 7.592545958359e-3 2.273995775483e-2 1.844543603110e-2 -2.208912460296e-2 5.147309658898e-3 -1.159881315386e-2 3.805269492208e-2 -1.692191557564e-2 -1.118071741183e-2 -1.322652664501e-2 -2.804681315048e-2 -2.642165404973e-2 -9.295565837804e-3 4.269611825502e-2 -1.049019989394e-2 1.666992698958e-2 -9.971696244745e-3 -1.442165582008e-2 -2.363736067642e-2 -6.408795728804e-3 -2.193439672868e-2 1.246392039551e-2 5.770557350381e-3 1.532935246701e-2 -4.488716539618e-3 1.069908040543e-2 -4.922820172108e-3 2.400514568590e-2 7.954284941978e-3 -1.730890481657e-2 -7.728818304097e-3 -7.287938341110e-3 
3.750924107450e-3 -1.776603642411e-2 4.855114632272e-2 2.171493464073e-3 2.956151298883e-2 -6.036132136463e-4 4.019213402769e-3 -2.426765259592e-3 1.557418859146e-2 -2.318141476686e-2 5.464381081734e-3 6.779695120397e-3 -2.779377460444e-2 -2.276363501927e-2 3.125086591465e-2 -4.452702147687e-4 -2.907421909816e-3 1.640656994160e-2 -5.333458844966e-3 -1.466908544181e-3 1.871763619423e-3 2.568200097195e-2 1.861310678329e-2 3.085492695415e-3 -2.170603912258e-3 1.046724446065e-3 1.346667873785e-2 -9.030303607552e-4 -1.121722685557e-2 -2.701081877872e-2 -1.386268376733e-2 -2.847917741474e-2 2.400169619671e-2 -6.898140867653e-3 -1.449784586309e-2 -2.847241614896e-2 -6.681892399342e-3 6.086085242922e-3 5.930807270569e-3 6.759320569027e-3 -2.420049858546e-4 4.193369309777e-3 -6.074976982241e-3 -7.211146391400e-3 -1.424844827738e-2 4.706090330691e-4 -2.916029441494e-3 1.981431103791e-2 -6.000654249175e-3 6.227390160568e-3 -1.101167062727e-2 5.078258075445e-3 1.618027824640e-2 8.024011051289e-3 5.588883265708e-3 
-2.348136851735e-3 3.505273387930e-3 1.811430132041e-2 -4.759883540251e-2 -2.388599652299e-2 1.113179345593e-2 -7.364271538203e-3 -6.784810171662e-3 -3.520916397343e-3 -2.344148083405e-2 -1.328324564664e-2 -2.185111842658e-2 -4.776239564144e-3 7.212378523202e-3 -9.755921577565e-4 8.574559305629e-4 1.112076201240e-2 -3.863315416608e-3 -2.421487794357e-2 -2.794574445451e-2 5.973021632474e-3 3.275800253805e-3 -2.461378925998e-2 -4.950069590911e-3 -2.474881770546e-2 8.569848038072e-3 -1.624890629278e-2 2.611935804585e-2 2.014718412489e-2 4.894169349168e-3 -2.282324570934e-2 1.802303348989e-2 1.223994390466e-2 2.056992067910e-2 -1.485933006894e-2 7.912040125656e-3 2.407972653155e-2 1.110865707082e-2 -1.328776153417e-2 2.726155304555e-2 -2.881949498209e-2 7.789921130435e-5 -1.812639188170e-2 1.377416291758e-2 6.719222063045e-3 2.373544886800e-2 5.489624531197e-3 7.994770930934e-3 -2.635299648522e-2 6.273187718996e-3 1.642045938151e-2 8.277980341577e-3 -2.518548005087e-2 6.828665350067e-3 1.999291498495e-2 
2.313491962295e-2 3.869660432879e-2 -2.511714585218e-3 -2.013827384046e-3 -1.574571876561e-2 1.264634068697e-3 1.854126545411e-2 1.623883473654e-2 -2.218475592696e-2 -2.492467130939e-2 1.717770720733e-2 1.747429002915e-2 4.909925117808e-3 1.500939446220e-2 -2.140605875807e-3 -1.797056704749e-2 -1.390962011952e-2 2.153340364693e-3 1.957036201647e-2 8.005880069468e-4 -1.832073245333e-2 -1.043653974872e-2 1.511531297482e-2 4.417558755215e-3 2.510614820170e-2 -7.479772659983e-3 -1.602971815710e-2 -1.999731392727e-2 -5.696850780641e-3 2.582098297541e-2 -7.452646357838e-3 -4.789533456761e-3 -2.362901930664e-2 5.800695401277e-3 2.884879791641e-3 -4.686597264703e-3 1.515801025136e-2 1.545896740250e-2 8.688124300881e-4 -2.055098874550e-3 2.634058022992e-3 -2.200526529297e-2 -4.176296830592e-3 -3.144672003147e-3 1.910044978737e-2 -5.625730178876e-4 1.471803516332e-2 1.657535973484e-2 -5.824663245944e-3 -7.037533974615e-3 1.700048198721e-2 -1.502602359943e-2 7.170339378413e-3 -9.645302970708e-3 1.038013868869e-2 
9.552143281827e-3 7.799848498053e-3 -1.125966494725e-2 1.229878656287e-2 -9.687490671948e-3 -3.950447957139e-3 -1.985679571885e-3 -1.408654727299e-3 -5.006884283567e-3 -8.695383152748e-3 -1.287905446824e-2 1.133902580410e-3 7.940603295487e-3 -1.998526220432e-2 -2.453822043934e-4 -1.140405194469e-2 9.162373589163e-3 -2.288555841479e-2 -1.128145358019e-2 -4.753080979975e-3 -1.255575990206e-3 -2.943129090517e-2 1.717205575961e-2 1.685579730374e-2 -3.864192393949e-2 2.663839104819e-2 2.699933202871e-2 2.459591576782e-2 -1.445823123228e-2 3.712433241990e-4 -2.260955383092e-2 1.706589784233e-2 1.895972446120e-2 2.691730240185e-3 5.268101352122e-3 2.072755022734e-2 -1.568727689719e-2 -1.321612707241e-2 1.634242972096e-3 2.953960574667e-3 -6.173177581882e-4 -3.452734933072e-3 -3.109938114632e-3 -2.952484152403e-2 1.734798968013e-2 3.839106551195e-3 8.595445714016e-3 -1.341468644673e-2 -4.783077262855e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.256414549130e-2 1.292483787963e-1 -3.064482634999e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.471906711961e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.682842494919e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.471906711961e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016136198983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952473639508e-1 5.087229117397e-1 4.660478634383e-1 7.507460309662e-1 4.554140014672e-1 4.996013874207e-1 1.888111259464e-1 4.877523939175e-1 4.893579452108e-2 3.156131324278e-2 6.638287705749e-3 3.116930635733e-2 4.548841830949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022481282126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029666868506e-1 5.035852119656e-1 4.687333673200e-1 7.634816786938e-1 4.577092977304e-1 4.726388238451e-1 1.832141376176e-1 5.077790577904e-1 4.624291452941e-2 2.651489669134e-2 5.708869404910e-3 3.506707757964e-2 4.883926210724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988861405824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902548040643e-1 5.855629960416e-1 3.930577196912e-1 5.793949039797e-1 4.016902227514e-1 5.354709783754e-1 3.054162149164e-1 5.092568101957e-1 4.950955654033e-2 6.435516186521e-2 6.205843985814e-2 5.672076539770e-2 5.611283214703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033267985931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160909382543e-1 4.986527486573e-1 4.707286314474e-1 7.516779608196e-1 4.933702169206e-1 4.929548453944e-1 1.957058415784e-1 4.550124742908e-1 4.796387021067e-2 2.823383956418e-2 1.252742586926e-2 2.579843638951e-2 4.455075653400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012986329662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945806550121e-1 5.090177442429e-1 4.548723856952e-1 7.567894985875e-1 4.578622895133e-1 5.021408383590e-1 1.892494945203e-1 4.877785927534e-1 4.762290735737e-2 3.057220357531e-2 6.539124964531e-3 2.946692255858e-2 4.649367252276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996582099849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001934422034e-1 5.811773454220e-1 4.031947021070e-1 5.930503905769e-1 3.969303930051e-1 4.875850374762e-1 2.932145577393e-1 5.563397314647e-1 5.638572223640e-2 5.581939869332e-2 6.033065861096e-2 6.266078711286e-2 4.969993320094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984384452876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975084223130e-1 5.836462710073e-1 3.973940728339e-1 5.836498500858e-1 3.882172106851e-1 4.992258143471e-1 2.879691925796e-1 5.640630051342e-1 5.344532150934e-2 5.014059111547e-2 6.461802410689e-2 6.433714046252e-2 5.016953669606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017082522681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907298679707e-1 5.102735262505e-1 4.581128504660e-1 7.586569498356e-1 4.597482944324e-1 4.965825173357e-1 1.920871323227e-1 4.869432728256e-1 4.762664145822e-2 3.152602182367e-2 7.098969108201e-3 3.074014530325e-2 4.695633354855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989279994297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798798353070e-1 5.178445183701e-1 4.565665291442e-1 7.511145310002e-1 4.326669173595e-1 4.962601050383e-1 1.811825738592e-1 5.112957707295e-1 4.711608145132e-2 3.065824234510e-2 3.801311420851e-3 3.420288666143e-2 4.669069161019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998813214169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758809323144e-1 5.203806087650e-1 4.435931862922e-1 7.526231704515e-1 4.533057519574e-1 5.034757598445e-1 1.799339294725e-1 5.017721189611e-1 4.662294382545e-2 3.504860938961e-2 3.430796211551e-3 3.425214613087e-2 4.849326055287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009001480737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953009438684e-1 5.097410010364e-1 4.286809329726e-1 7.467641241955e-1 4.727662997200e-1 5.158434039700e-1 1.892178579547e-1 4.848796463600e-1 4.652436507711e-2 3.482605966231e-2 6.629870439925e-3 2.880174089213e-2 4.902523458804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974633143769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922941431812e-1 5.841211080402e-1 4.063731889982e-1 5.719313432340e-1 3.823702637878e-1 5.394250440356e-1 2.980398558306e-1 5.218856518970e-1 4.952420029403e-2 5.708445015709e-2 6.774856654882e-2 5.302481738835e-2 5.081051037585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019536959212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975141946117e-1 5.065923011902e-1 4.612851505301e-1 7.689902360641e-1 4.518208824501e-1 4.997943436504e-1 1.796345801711e-1 4.921259423569e-1 4.832240764918e-2 3.194246494754e-2 4.180762952214e-3 3.041930782092e-2 4.691438481767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019553061004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997382873441e-1 5.056248343412e-1 4.662895542782e-1 7.587183904980e-1 4.604408427124e-1 4.748053146399e-1 1.840551341390e-1 5.078738713008e-1 4.533785968900e-2 2.705674896291e-2 5.203488955541e-3 3.569171749196e-2 4.871701665143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996126164251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925737713357e-1 5.827602809618e-1 3.941432622325e-1 5.933989103044e-1 4.084641130304e-1 5.335748771331e-1 3.040046845896e-1 4.984235954582e-1 5.047608323455e-2 6.327747896807e-2 5.983529700898e-2 5.815584934913e-2 5.703796064456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033728036569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143568535855e-1 4.988336223994e-1 4.669077868003e-1 7.572668087967e-1 4.792423353753e-1 4.962260878594e-1 1.960380744521e-1 4.644491299275e-1 4.780882353858e-2 2.985963643543e-2 1.097742478766e-2 2.557794427204e-2 4.618350833901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013016268518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947903551020e-1 5.100587800405e-1 4.533258162634e-1 7.547657534789e-1 4.676480897563e-1 5.061038983276e-1 1.849842398158e-1 4.802105909686e-1 4.730860338083e-2 3.295502394205e-2 5.838753427962e-3 2.846474274970e-2 4.656162126457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992782500108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957782072773e-1 5.836422255430e-1 3.880123546887e-1 6.006072164762e-1 3.962922748324e-1 4.978995641263e-1 2.919040971598e-1 5.535409720732e-1 5.838647761285e-2 5.904491331108e-2 5.652003016529e-2 6.073903616570e-2 5.041513067652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978009541046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957589308731e-1 5.847979531567e-1 4.084889535543e-1 5.635054717824e-1 3.922518384104e-1 4.988971820668e-1 2.961323886872e-1 5.586502572712e-1 5.107466306715e-2 4.646059900902e-2 6.896441844619e-2 6.444405177395e-2 4.858283294742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012992413884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904066479807e-1 5.112617731666e-1 4.621287358243e-1 7.480886067847e-1 4.668550403548e-1 4.970388087776e-1 1.972755235163e-1 4.782898812016e-1 4.769732198677e-2 3.063231488651e-2 8.365683919175e-3 2.920461860469e-2 4.574745688005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997731329186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786178962970e-1 5.185473224603e-1 4.481104814059e-1 7.602969459186e-1 4.445342408352e-1 5.059897439575e-1 1.746962924131e-1 5.028169303500e-1 4.796701954175e-2 3.245255986591e-2 2.055125468477e-3 3.475247364926e-2 4.689429702345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999824061745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825759719071e-1 5.163525754037e-1 4.448325082345e-1 7.551029246938e-1 4.504426633954e-1 4.995450914768e-1 1.795156435963e-1 5.057864088389e-1 4.557206607334e-2 3.334895408763e-2 3.157963347296e-3 3.479981884033e-2 4.879147184975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994352581545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786050299331e-1 5.194318468298e-1 4.385718130740e-1 7.479879062681e-1 4.479920333555e-1 5.051193415387e-1 1.810260628261e-1 5.080558656532e-1 4.554177927530e-2 3.322645474068e-2 3.039991943883e-3 3.560444047202e-2 5.015001563479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015919723406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948629326851e-1 5.096627987568e-1 4.521103865074e-1 7.542146779373e-1 4.882285086553e-1 5.027812294487e-1 1.887328653263e-1 4.652726128916e-1 4.663869645166e-2 3.217375932420e-2 8.254360940887e-3 2.663768990812e-2 4.634920457221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011207100001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971563529208e-1 5.083473331117e-1 4.516169553280e-1 7.389333713130e-1 4.725045535779e-1 5.016364867590e-1 1.949768267479e-1 4.834425615451e-1 4.660582365803e-2 3.415237138637e-2 7.413019482867e-3 2.723372092736e-2 4.718772324265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024212323551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983614001585e-1 5.056034179910e-1 4.660303382559e-1 7.730323979455e-1 4.543440868950e-1 4.776050083381e-1 1.794386412158e-1 5.075333890094e-1 4.653044057167e-2 2.650453906033e-2 5.110538910964e-3 3.498404589195e-2 4.913407930674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985147048323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935288606886e-1 5.875390845708e-1 3.861579817901e-1 5.601689339894e-1 4.256660587162e-1 5.435647161829e-1 2.999488952975e-1 5.067438351946e-1 4.703444028465e-2 6.392207605486e-2 6.830695393162e-2 4.991800224367e-2 5.264720937790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973941459689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877450389750e-1 5.899360669616e-1 3.997766853344e-1 5.944799130160e-1 3.654060449199e-1 5.427510493244e-1 2.842503274066e-1 5.299360220965e-1 5.244521053094e-2 5.409181839710e-2 5.425299887393e-2 6.588169343081e-2 5.298859042205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983201872710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991242877175e-1 5.800600462405e-1 4.045434560375e-1 5.856172793153e-1 3.988461164839e-1 5.335304061043e-1 2.959878335204e-1 5.076956279101e-1 5.008737539135e-2 5.714237611892e-2 6.426054851766e-2 5.460989852243e-2 5.169662082987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992031103389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.951209695480e-1 5.811298251897e-1 3.976365169223e-1 5.880196708513e-1 4.063324598135e-1 5.325782730659e-1 3.016709639605e-1 5.045015758710e-1 5.032790737285e-2 6.452629808134e-2 6.086763097348e-2 5.455682393743e-2 5.476218780182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032922162979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157844503588e-1 4.972466298140e-1 4.639581817530e-1 7.794273951651e-1 4.632078672005e-1 4.769369828987e-1 1.740474048013e-1 5.022255209902e-1 4.704778951014e-2 2.676619598576e-2 5.923801411721e-3 3.202579922074e-2 4.832414386946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000049920920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764062812505e-1 5.174346743680e-1 4.475558799705e-1 7.545204907303e-1 4.461280562920e-1 4.971838648227e-1 1.828904940195e-1 5.090360207897e-1 4.633481782624e-2 3.393434222145e-2 2.577196966545e-3 3.778660551552e-2 4.826119614699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994418764231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792269756132e-1 5.174944012168e-1 4.573891395348e-1 7.466024742547e-1 4.368242225918e-1 4.942128260701e-1 1.853993679577e-1 5.110015236233e-1 4.695384302223e-2 3.207940401444e-2 4.304955228114e-3 3.600714638412e-2 4.692248471941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012217393134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931277864394e-1 5.097570193373e-1 4.406546643583e-1 7.561442053884e-1 4.704484387513e-1 5.156068419370e-1 1.849829484949e-1 4.780400580746e-1 4.961927435806e-2 3.499215500824e-2 5.333699585528e-3 2.773058467235e-2 4.577971672818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009928914774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977420500330e-1 5.079799269112e-1 4.423269467107e-1 7.597180206706e-1 4.626401638155e-1 5.149474021919e-1 1.795245828994e-1 4.827056196330e-1 4.987803653965e-2 3.363668924890e-2 4.714372336143e-3 2.865232419824e-2 4.546277958594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973076291916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903783547355e-1 5.866316020657e-1 4.033348702848e-1 5.743327477636e-1 3.834114253144e-1 5.373877196602e-1 2.960851656170e-1 5.242429765914e-1 5.062519743015e-2 5.652116150432e-2 6.432918934865e-2 5.496677354003e-2 5.082910806020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995511509112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813683928572e-1 5.157092304296e-1 4.624196613478e-1 7.501770232416e-1 4.468270292147e-1 4.916651256169e-1 1.880775416295e-1 4.942547737798e-1 4.805695949903e-2 3.400937380749e-2 5.090218591429e-3 3.261615588395e-2 4.524002321326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997208923478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837488994352e-1 5.148453275093e-1 4.506158812255e-1 7.588556858623e-1 4.551665298299e-1 4.922317185852e-1 1.810127694112e-1 4.981081091544e-1 4.630761317159e-2 3.154349683797e-2 4.567372975715e-3 3.352296210483e-2 4.668255737526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000490936338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800235208644e-1 5.177928489744e-1 4.499075954282e-1 7.603173522819e-1 4.590567899123e-1 4.970288479018e-1 1.760736971192e-1 4.956344225420e-1 4.625267543478e-2 3.408940052987e-2 2.809116188012e-3 3.368098957688e-2 4.782367958487e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996312986915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833785988173e-1 5.164754491921e-1 4.559469921105e-1 7.636653686556e-1 4.447191371507e-1 4.956003137855e-1 1.721335155026e-1 5.006024254512e-1 4.758285119838e-2 3.494234249471e-2 1.977454706540e-3 3.275648617732e-2 4.653205167280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000677114605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831670638014e-1 5.145765813471e-1 4.529314855048e-1 7.649670002864e-1 4.474681453782e-1 4.920641514739e-1 1.765274963768e-1 5.041738756856e-1 4.592637239914e-2 3.418495981995e-2 3.435760057713e-3 3.355853893547e-2 4.769568353839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998145984338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879325360368e-1 5.134768151373e-1 4.520373278103e-1 7.654443536543e-1 4.538663712904e-1 5.028027375846e-1 1.679594695071e-1 4.912776688551e-1 4.841661921983e-2 3.499428991735e-2 2.838297038651e-3 3.211640296967e-2 4.498309531663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000979813722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876951740188e-1 5.131701540480e-1 4.491648583794e-1 7.709910018378e-1 4.557016984972e-1 5.038049959289e-1 1.679618527823e-1 4.896831506610e-1 4.838127746948e-2 3.542830180265e-2 2.068259757559e-3 3.171235075356e-2 4.521673778524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991839624894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808920715089e-1 5.166381958653e-1 4.522188918091e-1 7.465134694644e-1 4.467778818978e-1 5.014602276553e-1 1.884648617687e-1 4.939113430885e-1 4.874356019830e-2 3.548159344115e-2 3.686070351961e-3 3.150731139208e-2 4.554414645247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013033402129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927375858222e-1 5.096472550587e-1 4.818643697552e-1 7.410535815298e-1 4.407855391258e-1 4.626766128578e-1 1.999651050829e-1 5.223383752253e-1 4.537310462890e-2 2.465119145524e-2 8.193300126693e-3 3.574941311560e-2 4.799796834421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999657174849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789538346941e-1 5.176537938467e-1 4.457858466183e-1 7.602786618561e-1 4.462671878020e-1 5.024236368720e-1 1.760801269279e-1 5.058146824144e-1 4.722723784985e-2 3.342923258621e-2 2.376953030897e-3 3.583850185243e-2 4.752747849846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993233580709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804441311712e-1 5.185299645251e-1 4.479897206902e-1 7.457582880618e-1 4.481597995470e-1 4.993734547812e-1 1.838949479229e-1 5.047653626763e-1 4.701406645335e-2 3.292107420181e-2 4.279667318235e-3 3.279287406207e-2 4.731022929758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014506405517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988826977439e-1 5.057941810644e-1 4.950213238241e-1 7.353502621710e-1 4.478531185415e-1 4.514679541338e-1 2.040223995860e-1 5.147706331932e-1 4.494297821050e-2 2.443752489762e-2 9.861900271106e-3 3.497702885859e-2 4.712440302167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994797872051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763781282771e-1 5.188499831970e-1 4.488079502603e-1 7.426495612028e-1 4.423706621911e-1 5.051089472087e-1 1.915389178394e-1 5.020900685654e-1 4.847781139422e-2 3.540515675897e-2 4.555286267656e-3 3.271108112267e-2 4.585431776569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992018488700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761638639289e-1 5.213853539036e-1 4.408351706504e-1 7.499962293395e-1 4.423896872941e-1 5.058635044716e-1 1.782514860592e-1 5.120633927768e-1 4.769112155878e-2 3.278168880081e-2 2.608930457116e-3 3.388080381522e-2 4.810725564376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998368580889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746130825088e-1 5.206870906027e-1 4.494034521961e-1 7.508844288274e-1 4.380384190914e-1 5.009976267837e-1 1.798323845035e-1 5.145984326525e-1 4.730661674407e-2 3.249988986862e-2 2.592168422943e-3 3.874345149574e-2 4.817153719160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024776851397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.057224447801e-1 5.004737912870e-1 4.829035023393e-1 7.682384760057e-1 4.519871935260e-1 4.614840790245e-1 1.836374462844e-1 5.081470824298e-1 4.559321820882e-2 2.576766509811e-2 7.801867378078e-3 3.551309514169e-2 4.750698989364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996333354921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789748923275e-1 5.181395604481e-1 4.488813660612e-1 7.581003998060e-1 4.462482989564e-1 5.002839413358e-1 1.791053751470e-1 5.034021051930e-1 4.681495415693e-2 3.397759680651e-2 2.562430353958e-3 3.243093319255e-2 4.741150113576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995633930286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829390250515e-1 5.163523363680e-1 4.474676368562e-1 7.588966821126e-1 4.488529179501e-1 5.025510229810e-1 1.765688212357e-1 4.996929827225e-1 4.769384636663e-2 3.362675035761e-2 3.157821537789e-3 3.137008189634e-2 4.646400484990e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003129544649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840348912223e-1 5.150897530032e-1 4.547441341006e-1 7.525374528532e-1 4.468700072081e-1 4.990613705143e-1 1.791039219767e-1 5.033885143401e-1 4.822492639360e-2 3.306992257587e-2 3.603694785349e-3 3.686199474432e-2 4.653896093158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021987421319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031498122170e-1 5.035466521748e-1 4.925678995599e-1 7.522459332205e-1 4.538684109165e-1 4.540549365952e-1 1.932933249985e-1 5.087250446514e-1 4.484612801966e-2 2.416699100308e-2 8.965072579554e-3 3.526088926265e-2 4.729632612020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995251230771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818037957152e-1 5.164178325906e-1 4.518137853249e-1 7.543145062940e-1 4.460941710630e-1 5.017368721152e-1 1.798561676550e-1 4.988457931535e-1 4.812561215076e-2 3.469169444389e-2 3.410463436172e-3 3.198903519075e-2 4.615150163807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995525203626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832005734433e-1 5.167966352186e-1 4.497964550692e-1 7.637164299076e-1 4.524681220436e-1 4.979016710092e-1 1.700820294738e-1 5.000753931307e-1 4.672681915192e-2 3.278399614114e-2 2.129217981934e-3 3.240058009545e-2 4.744728096010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992897421819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793124726616e-1 5.185502407054e-1 4.506813055486e-1 7.526552105050e-1 4.491570979279e-1 4.953902307681e-1 1.808308335048e-1 5.024527815411e-1 4.734037816534e-2 3.227028653510e-2 3.906088167417e-3 3.372164831076e-2 4.662884747730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995978328671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803756706986e-1 5.167387726258e-1 4.663644186172e-1 7.459914598767e-1 4.470720352947e-1 4.859145705113e-1 1.915182085789e-1 4.957740757644e-1 4.777400662793e-2 3.384667883864e-2 6.164085604964e-3 3.327463374486e-2 4.516971188707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011546885715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934166580550e-1 5.090779220000e-1 4.779933310296e-1 7.517148222148e-1 4.499974071163e-1 4.636580889361e-1 1.920640136493e-1 5.129760900498e-1 4.501587056432e-2 2.574754649129e-2 7.875318734637e-3 3.410782609540e-2 4.790199077846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996026992837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811026874955e-1 5.170964546353e-1 4.465732954111e-1 7.498204221830e-1 4.533355307168e-1 5.049018586665e-1 1.816589645168e-1 4.966257899981e-1 4.768630876088e-2 3.435584320676e-2 3.878683913655e-3 3.304830812873e-2 4.594284520411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997494993514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814657461445e-1 5.171095887334e-1 4.479328351719e-1 7.690105169999e-1 4.512210577208e-1 5.028935010448e-1 1.694178548662e-1 4.964764922464e-1 4.839057311170e-2 3.366094441149e-2 1.988036577403e-3 3.172049805612e-2 4.620734842976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001565435328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767552185745e-1 5.195081255812e-1 4.549861730667e-1 7.562154154224e-1 4.502288909376e-1 4.912247878285e-1 1.828710760375e-1 5.025453132477e-1 4.609234761875e-2 3.550509206176e-2 3.797407369061e-3 3.400419317323e-2 4.783139440860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003679369618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845865852593e-1 5.146684302160e-1 4.530982756375e-1 7.574746207740e-1 4.548600320101e-1 4.922938361065e-1 1.788337118188e-1 5.010893374780e-1 4.621986217125e-2 3.294816118052e-2 3.824407444513e-3 3.629246107257e-2 4.748964844936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995037729497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777520961380e-1 5.186442228990e-1 4.448986629691e-1 7.508222813233e-1 4.398045509925e-1 5.072967178590e-1 1.816093918301e-1 5.068001290596e-1 4.822334771653e-2 3.412240321687e-2 3.004858578340e-3 3.542150488461e-2 4.663756202966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016898089691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969015825479e-1 5.077527890750e-1 4.393099495719e-1 7.610538514883e-1 4.708894815581e-1 5.127878921294e-1 1.851351198281e-1 4.807766097639e-1 4.829796945339e-2 3.426572906579e-2 5.439221483654e-3 2.703172342589e-2 4.725617029952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985445565051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898057085042e-1 5.869290687599e-1 3.873365764122e-1 5.851575096403e-1 3.886535749302e-1 5.497288525986e-1 2.942163891846e-1 5.204353731772e-1 5.192093521199e-2 5.969811357173e-2 6.080567563205e-2 5.700010432956e-2 5.375768309871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018445588606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939151999528e-1 5.087943968680e-1 4.875824178774e-1 7.447240635591e-1 4.503801277672e-1 4.588840878256e-1 1.987589744453e-1 5.109765030778e-1 4.513831516298e-2 2.434937418750e-2 8.806490571401e-3 3.860490242460e-2 4.753073488666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013675634503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901605897538e-1 5.132288289470e-1 4.702286460851e-1 7.664114340395e-1 4.345449548578e-1 4.755957239439e-1 1.719217433934e-1 5.262539771391e-1 4.695843712923e-2 2.600277157378e-2 4.008514964150e-3 3.873091467561e-2 4.962909800076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979344862426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947594064545e-1 5.860687202380e-1 3.784501779855e-1 5.808219220962e-1 3.958134437545e-1 5.501334228088e-1 2.921472406568e-1 5.205471105927e-1 5.024924636395e-2 6.122923135511e-2 6.409190407595e-2 5.165994144753e-2 5.337309459628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015908786095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956593594679e-1 5.077341543438e-1 4.452980845162e-1 7.561821473434e-1 4.793096676365e-1 5.066807775899e-1 1.912184773431e-1 4.734738935249e-1 4.671868832872e-2 3.392828498252e-2 6.955550302654e-3 2.591545710453e-2 4.683424361074e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011989509005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927964190075e-1 5.090252188372e-1 4.620373881452e-1 7.596998362831e-1 4.589895045015e-1 4.962462856414e-1 1.878272550744e-1 4.841099958202e-1 4.829978423834e-2 3.083019076110e-2 7.689113471339e-3 2.880376188711e-2 4.563475533623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995115519788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783789446532e-1 5.189125082485e-1 4.408250494994e-1 7.522067937875e-1 4.535634314258e-1 5.028808398409e-1 1.776583187180e-1 5.055781516638e-1 4.594135197304e-2 3.305670808742e-2 2.927161813156e-3 3.409316384195e-2 4.909309623551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995811316117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798916266605e-1 5.175412597622e-1 4.407350126769e-1 7.535445677337e-1 4.607350839658e-1 5.026996655301e-1 1.793377954774e-1 4.980269221149e-1 4.555623698406e-2 3.334136171235e-2 3.924080954629e-3 3.228949964641e-2 4.818820289788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014921130888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001935707165e-1 5.071450787506e-1 4.611116682149e-1 7.516351852006e-1 4.616533940642e-1 5.087547240037e-1 1.844410800466e-1 4.774554061054e-1 4.973907328640e-2 3.523397128928e-2 5.552364411433e-3 2.718981203852e-2 4.481580275978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039414217207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113480252948e-1 5.038886468297e-1 4.809521688012e-1 7.614258164187e-1 5.003537408936e-1 4.870045299437e-1 1.859808377859e-1 4.482296346121e-1 4.822642913273e-2 2.887707137475e-2 1.311179799645e-2 2.444168584473e-2 4.557383227941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974723560512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975579999048e-1 5.870290356687e-1 4.199913333492e-1 5.486028690575e-1 3.967931676006e-1 5.049878446221e-1 2.890185649476e-1 5.550366437256e-1 4.967061708007e-2 4.245685436577e-2 7.170933399753e-2 6.414836638053e-2 4.772092981163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997479085854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977814438349e-1 5.826822333990e-1 3.757137683000e-1 6.092153776030e-1 4.071302443497e-1 5.111667634153e-1 2.880988327460e-1 5.401952503557e-1 6.125212731838e-2 6.650840883992e-2 5.011978463164e-2 5.758540252791e-2 5.002944853273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023905170458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016382316014e-1 5.057068436316e-1 4.599984874916e-1 7.603984553203e-1 4.551603718260e-1 5.066870631072e-1 1.778311428759e-1 4.916560293206e-1 4.950418998657e-2 3.462105483987e-2 3.253033479779e-3 3.002718233687e-2 4.742308464066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992011148068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.010659727124e-1 5.795892939731e-1 4.095521092566e-1 5.950236335891e-1 3.761260719275e-1 5.316190231043e-1 2.975643380739e-1 5.220910971414e-1 5.287192186883e-2 5.461010716931e-2 5.764835715741e-2 6.049293810066e-2 5.375628399397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980305948198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911319252073e-1 5.870619616269e-1 3.820350244574e-1 5.553150276544e-1 4.243930168705e-1 5.428293522551e-1 3.058792802339e-1 5.067844836890e-1 4.655831176393e-2 6.510312109362e-2 6.869592202050e-2 5.060729337383e-2 5.391122795111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019997284560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007295921552e-1 5.051028673096e-1 4.616598432328e-1 7.694926396179e-1 4.530124087006e-1 4.800914877733e-1 1.773560684868e-1 5.099133171428e-1 4.636292470584e-2 2.706616974158e-2 4.774463992356e-3 3.527267538404e-2 4.916282631695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994911307802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793959626212e-1 5.169928437777e-1 4.571752051526e-1 7.536569232184e-1 4.412769379087e-1 4.947299747546e-1 1.805330507448e-1 5.064184056046e-1 4.749007227366e-2 3.065301461696e-2 3.586871118333e-3 3.648614016556e-2 4.651590584495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977624138942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892025119269e-1 5.894542229238e-1 3.916061332337e-1 5.532726325781e-1 4.194994075772e-1 5.454064299262e-1 2.955693218327e-1 5.157156459860e-1 4.685080627660e-2 5.996317929652e-2 6.957695746657e-2 4.932404608550e-2 5.218284383234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999123863610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.020614815208e-1 5.788477870946e-1 3.967370279578e-1 6.043375901564e-1 3.959235078171e-1 5.339698835023e-1 2.919900341471e-1 5.126598881953e-1 5.219031646017e-2 5.908654823923e-2 5.559508891070e-2 5.937804303816e-2 5.634666657065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018920908813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021252901169e-1 5.035264846873e-1 4.891066608555e-1 7.568614144586e-1 4.510263691011e-1 4.540323958912e-1 1.888000559987e-1 5.129392378973e-1 4.533364875180e-2 2.510964824110e-2 7.126289431167e-3 3.518566642961e-2 4.774774695245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995311489422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850364258608e-1 5.154738462276e-1 4.526143953603e-1 7.523878778431e-1 4.495096475525e-1 4.948167350067e-1 1.794898939182e-1 5.032586420577e-1 4.669832787603e-2 3.171789206299e-2 3.871136747036e-3 3.352964799118e-2 4.690702091790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974169845235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.854377855095e-1 5.922441333352e-1 4.035934210516e-1 5.565474975987e-1 3.932076365050e-1 5.395828477244e-1 2.983113711898e-1 5.268606560083e-1 4.831898525352e-2 5.724675738875e-2 6.856765979642e-2 5.338123575165e-2 5.086985812236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027397734045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022074722586e-1 5.081790467442e-1 4.332714701058e-1 7.727092549924e-1 5.066172424106e-1 5.204029647947e-1 1.731170125454e-1 4.509664398706e-1 4.896245732817e-2 3.219874551423e-2 9.259188197198e-3 2.314105584475e-2 4.636538343802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995261130240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785419982066e-1 5.176381832565e-1 4.561837887701e-1 7.465688550991e-1 4.398389767317e-1 5.062099863506e-1 1.852653523370e-1 4.985638509395e-1 4.986411989778e-2 3.598811057203e-2 3.003465501842e-3 3.231115741986e-2 4.528328515732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990002881880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777163134694e-1 5.188608717050e-1 4.484797350927e-1 7.512974601367e-1 4.433070449432e-1 5.034397995114e-1 1.780763883502e-1 5.054151256185e-1 4.757048269610e-2 3.305730733754e-2 3.122686151000e-3 3.320947175553e-2 4.645019511222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035514334343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188891899580e-1 4.965371790053e-1 4.787469726107e-1 7.458141432101e-1 4.849512099804e-1 4.832758258061e-1 2.046793827267e-1 4.632524155213e-1 4.770092100940e-2 2.573397589559e-2 1.388397553086e-2 2.767467149537e-2 4.437447159277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984390326107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.830128211624e-1 5.882690146882e-1 3.889477541226e-1 5.869656260256e-1 3.951090258483e-1 5.369745736386e-1 3.023735290900e-1 5.144328912151e-1 5.068908070677e-2 6.285583687767e-2 5.772399292210e-2 5.926778809772e-2 5.776839171166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021773211107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040511362695e-1 5.036866199500e-1 4.714796720199e-1 7.625612194719e-1 4.585074124724e-1 4.705181708343e-1 1.830164204465e-1 5.058249164820e-1 4.594786698705e-2 2.691566916890e-2 5.536601866896e-3 3.505948692585e-2 4.866801821193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016924821035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989189678677e-1 5.053825355517e-1 4.678813364282e-1 7.529782182995e-1 4.477066569693e-1 4.918885557830e-1 1.941469680323e-1 4.959488057600e-1 4.788456106463e-2 3.046507305018e-2 6.509148614310e-3 3.144071989705e-2 4.577327371710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011331840499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919929638792e-1 5.093761825677e-1 4.613171458691e-1 7.516041354273e-1 4.491721237069e-1 4.929343946152e-1 1.973386470013e-1 4.941629932867e-1 4.788801698075e-2 3.042617210976e-2 7.825387543865e-3 3.125787556559e-2 4.603580194525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993166330666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.998854402882e-1 5.788670159533e-1 4.073495077506e-1 5.806802873552e-1 3.997060801578e-1 4.717197605358e-1 3.027705986141e-1 5.645467151893e-1 5.285534500083e-2 4.805468534841e-2 6.849707653653e-2 6.695670453147e-2 5.127711340424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996222955605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.059399203999e-1 5.762317581076e-1 3.957513201705e-1 6.060863893503e-1 4.078624090614e-1 4.726154010685e-1 2.939485079846e-1 5.530082600472e-1 5.637892474689e-2 5.500595251757e-2 5.945946374666e-2 6.273600543310e-2 5.119864297100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008568714969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930307016146e-1 5.091356527603e-1 4.586790239485e-1 7.516463076880e-1 4.466578633853e-1 4.976792267742e-1 1.948087266545e-1 4.929964298510e-1 4.839902248554e-2 3.249032993134e-2 6.303217067048e-3 3.100688592551e-2 4.573532688329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014179880786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.879864839930e-1 5.136399876683e-1 4.682610909086e-1 7.548338271975e-1 4.444330298529e-1 4.781289215546e-1 1.845867608023e-1 5.200963473905e-1 4.597045141391e-2 2.600490472865e-2 5.427857603368e-3 3.580090802734e-2 4.900930964524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998408865993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763715255548e-1 5.200159792425e-1 4.326531329913e-1 7.550531772332e-1 4.492442621767e-1 5.108477474795e-1 1.804740308667e-1 5.061267569961e-1 4.714716294988e-2 3.394377267732e-2 2.989696544305e-3 3.503450298614e-2 4.850711829460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995280874655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767855824354e-1 5.198847640527e-1 4.484324585584e-1 7.531169204570e-1 4.439677842354e-1 4.982275187926e-1 1.805768483699e-1 5.074393434089e-1 4.650536158651e-2 3.359253602480e-2 3.583488736563e-3 3.475230615583e-2 4.841596184085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017234542710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974647899729e-1 5.067157348595e-1 4.652815291212e-1 7.628902506722e-1 4.472736430425e-1 4.799096072234e-1 1.819482212328e-1 5.142227168294e-1 4.605493675505e-2 2.670466119708e-2 5.226385455232e-3 3.488084907748e-2 4.866121727134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994538301084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776020337251e-1 5.196388340843e-1 4.467306225907e-1 7.533061046919e-1 4.440539046318e-1 5.068463468589e-1 1.774526861193e-1 5.040512659361e-1 4.827048071365e-2 3.406598623675e-2 2.451976491471e-3 3.328977208160e-2 4.677828692264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993405868056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765137652333e-1 5.195064938175e-1 4.457365308189e-1 7.514616895656e-1 4.389070031559e-1 5.036587936342e-1 1.801052896813e-1 5.125217411185e-1 4.754066794719e-2 3.333221230357e-2 2.767339009837e-3 3.386591283773e-2 4.748842893282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997766412699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792641870730e-1 5.174455524806e-1 4.486216686554e-1 7.616738031360e-1 4.453632592055e-1 5.013600465044e-1 1.749521399928e-1 5.047280780767e-1 4.689957723215e-2 3.310855297264e-2 2.360393493430e-3 3.463251740151e-2 4.735663647532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997251349631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815017830952e-1 5.170408408348e-1 4.452364443959e-1 7.621072513687e-1 4.434086570799e-1 5.059819880909e-1 1.708057998484e-1 5.077401895960e-1 4.680944317710e-2 3.271622593619e-2 1.690500191629e-3 3.429053267417e-2 4.792169334194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020516126754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996468191770e-1 5.054017072062e-1 4.671187368969e-1 7.604086400508e-1 4.607430227849e-1 5.009100659789e-1 1.824143191191e-1 4.799234706480e-1 4.951587828830e-2 3.497415635449e-2 5.784607444580e-3 2.832307130248e-2 4.535163150257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993532510083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774775916939e-1 5.182161836607e-1 4.360247943772e-1 7.518646912868e-1 4.569288690125e-1 5.118734667296e-1 1.817433643055e-1 4.949579102590e-1 4.702626044786e-2 3.591257861994e-2 3.394732970688e-3 3.094088454843e-2 4.717118217105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017764999819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000566962814e-1 5.052723687377e-1 4.538785231128e-1 7.498215799280e-1 4.846006219321e-1 5.062846624957e-1 1.920436826328e-1 4.647657331162e-1 4.748324511627e-2 3.310038348284e-2 7.471913655916e-3 2.728360004879e-2 4.570198927851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996447058358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012204588271e-1 5.802087592372e-1 3.871732989426e-1 6.092808131637e-1 3.957985203927e-1 5.102991647286e-1 2.920841902116e-1 5.390421859141e-1 6.075685022716e-2 6.534568283229e-2 5.178912954888e-2 5.317893901768e-2 5.026906531441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014833179570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951651377333e-1 5.097887676355e-1 4.625703651089e-1 7.506501727785e-1 4.641878995775e-1 5.015620800445e-1 1.868844264371e-1 4.820324035794e-1 4.790400170434e-2 3.376975535028e-2 6.588939944195e-3 2.725868235534e-2 4.647054732150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984509057175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931322349820e-1 5.840510987714e-1 4.073066391006e-1 5.771942625887e-1 3.979831552380e-1 5.045847167631e-1 2.920741927610e-1 5.482132209946e-1 5.446659035771e-2 5.367870452658e-2 6.264779158620e-2 6.212593288598e-2 4.705051661930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995523844543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054804070163e-1 5.780181908195e-1 4.136954024706e-1 5.914062667613e-1 3.954864199939e-1 5.031778975766e-1 2.913761723535e-1 5.385855688157e-1 5.575046016638e-2 5.696693214372e-2 6.059354208941e-2 5.729333911252e-2 4.769324522331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018114310864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015884303714e-1 5.037276463833e-1 4.613851437088e-1 7.502282118612e-1 4.866140640482e-1 4.981594741689e-1 1.939561920737e-1 4.622195098789e-1 4.699543371846e-2 3.167844356718e-2 8.586626891436e-3 2.765897888453e-2 4.531615530799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993817002922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832190202824e-1 5.163807510531e-1 4.503143207044e-1 7.569027940791e-1 4.442485121131e-1 5.010566634742e-1 1.746520921925e-1 5.064465360115e-1 4.718583765896e-2 3.124292285402e-2 2.786566135377e-3 3.230241542242e-2 4.707857094053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993483790963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799563256418e-1 5.175590272142e-1 4.382757502085e-1 7.530761191898e-1 4.516561334620e-1 5.060016998546e-1 1.804736155390e-1 5.030301236545e-1 4.601206015670e-2 3.282994259210e-2 3.256728294477e-3 3.285421815956e-2 4.850204699558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994876188729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816360803869e-1 5.176944513384e-1 4.423119454557e-1 7.530279357730e-1 4.548421775870e-1 5.026231775008e-1 1.773074172709e-1 5.017410763967e-1 4.575381834116e-2 3.313877414078e-2 3.234377652497e-3 3.276517091505e-2 4.879978597033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994525243656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801700904507e-1 5.176460764185e-1 4.496184779804e-1 7.559745652796e-1 4.448904530136e-1 5.052356910468e-1 1.762347708371e-1 5.006652467490e-1 4.813342449081e-2 3.364129877817e-2 2.689988786076e-3 3.317520042728e-2 4.644995939771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994395091456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835320977285e-1 5.160398153173e-1 4.500344120821e-1 7.604830676734e-1 4.457010860410e-1 4.978568324624e-1 1.727780571779e-1 5.067060929618e-1 4.659824286097e-2 3.202749969499e-2 2.377268271556e-3 3.261588721477e-2 4.764473196921e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995435574968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823318581674e-1 5.166761127949e-1 4.450963644997e-1 7.604679763649e-1 4.498076941994e-1 5.063340826494e-1 1.719432625854e-1 5.019534740292e-1 4.750419714195e-2 3.229205892551e-2 1.878786404318e-3 3.204184493088e-2 4.710786227523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994864529832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807049345434e-1 5.168836398643e-1 4.490139810319e-1 7.576500926349e-1 4.468601751347e-1 5.024780008482e-1 1.765062367902e-1 5.014327465780e-1 4.771846571843e-2 3.293009566546e-2 2.410002420219e-3 3.362054635471e-2 4.665561224804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018517358513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989964414790e-1 5.073644434075e-1 4.780541307488e-1 7.579274488801e-1 4.506705187658e-1 4.672378961673e-1 1.827132990096e-1 5.137097228439e-1 4.544712025654e-2 2.540095563362e-2 5.427011544996e-3 3.655061779309e-2 4.901775198284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996993874275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784050607899e-1 5.184953261393e-1 4.454045213492e-1 7.542139879131e-1 4.480414968974e-1 5.061519519384e-1 1.788000480235e-1 5.029068715924e-1 4.812905577765e-2 3.347067447792e-2 2.705059676245e-3 3.373722002586e-2 4.653259967386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995621547854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816745949410e-1 5.166623929332e-1 4.498587543434e-1 7.593676851917e-1 4.435879901406e-1 5.024010053726e-1 1.749279362406e-1 5.033633943807e-1 4.802262443626e-2 3.375874670453e-2 2.380645448099e-3 3.304200570195e-2 4.657377201907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019578289214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989693609002e-1 5.070118218565e-1 4.502655060600e-1 7.608173479492e-1 4.810910586499e-1 5.024029098580e-1 1.824911863895e-1 4.750993710097e-1 4.742886941818e-2 3.358945755691e-2 5.635754838502e-3 2.777907774786e-2 4.699656698004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993650412911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975023624617e-1 5.839674729996e-1 3.915463971235e-1 5.876880039007e-1 4.070162878824e-1 5.384562419718e-1 2.910630951941e-1 5.126909595359e-1 4.937206994837e-2 6.252513975909e-2 6.022381129402e-2 5.675040034603e-2 5.484817049374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996757388968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762778393306e-1 5.191540535512e-1 4.496386709357e-1 7.571195748299e-1 4.432159990154e-1 4.992894979949e-1 1.804690356307e-1 5.055357106501e-1 4.753965152532e-2 3.378745633762e-2 2.547639813846e-3 3.512316053868e-2 4.705909881394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008493161335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.880844306333e-1 5.141066316120e-1 4.689028391709e-1 7.574621329448e-1 4.419999945511e-1 4.724896612213e-1 1.815374283621e-1 5.221976038273e-1 4.595664117646e-2 2.565241314062e-2 5.411593122778e-3 3.539130482156e-2 4.930048675104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973807120827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934263042719e-1 5.880851513425e-1 3.938613698991e-1 5.807229006213e-1 3.852769738209e-1 5.473107954608e-1 2.805942808476e-1 5.269132582544e-1 5.037438561426e-2 5.666601203687e-2 6.169010332829e-2 5.721610230128e-2 5.166948302805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036318620515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153806717021e-1 4.980256485015e-1 4.738653617529e-1 7.717871720795e-1 4.711990376569e-1 4.709437534854e-1 1.796812232294e-1 4.953711772001e-1 4.627309530953e-2 2.689987930838e-2 8.797339846421e-3 2.954805845289e-2 4.854620199020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020838078182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956592566023e-1 5.087270326060e-1 4.478694246610e-1 7.696414250474e-1 4.676954789578e-1 5.007340243558e-1 1.745149201381e-1 4.904626450815e-1 4.732635931702e-2 3.619348323779e-2 4.735729882395e-3 2.938524809664e-2 4.789305019844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005940168005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831222008573e-1 5.138951322661e-1 4.439895432183e-1 7.740243498377e-1 4.534100257750e-1 5.000496141034e-1 1.717514958403e-1 4.998157612522e-1 4.663098919426e-2 3.435316699226e-2 1.618193184132e-3 3.560166495410e-2 4.767803053032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000069744184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792069328896e-1 5.166989213107e-1 4.475484574211e-1 7.532104599479e-1 4.545752763161e-1 4.986287031218e-1 1.825238498467e-1 4.996882597156e-1 4.667790921779e-2 3.515474662773e-2 2.860411081955e-3 3.580552842647e-2 4.749028826054e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992678393137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781312442205e-1 5.193843611455e-1 4.464974016074e-1 7.517561840173e-1 4.440976047295e-1 5.079927488682e-1 1.789068527648e-1 5.003239951689e-1 4.910986959639e-2 3.374344867342e-2 2.476803420170e-3 3.414816186371e-2 4.610971706116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984896440274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895208661824e-1 5.869594803660e-1 3.844630831094e-1 5.891251817913e-1 3.941054907543e-1 5.470885420947e-1 2.901448819263e-1 5.207660730202e-1 5.017676913040e-2 6.208992936831e-2 5.993273818236e-2 5.558820011498e-2 5.493520423337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980448188671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953120659134e-1 5.854907270343e-1 3.953019711457e-1 5.817037630963e-1 3.915438187579e-1 5.432048574194e-1 2.883314854578e-1 5.202283155361e-1 5.051136341477e-2 5.779496074902e-2 6.325631118691e-2 5.615923664073e-2 5.160931231913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014213654898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934722582093e-1 5.107303947265e-1 4.766311161836e-1 7.591770734404e-1 4.467536440132e-1 4.655522996582e-1 1.829696939889e-1 5.180401348376e-1 4.584343589122e-2 2.515561102597e-2 5.887334011512e-3 3.526322585244e-2 4.873743305897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996547136516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805926795723e-1 5.171842669673e-1 4.478688807892e-1 7.557370901932e-1 4.478701957438e-1 5.030396302689e-1 1.777970866700e-1 5.026823366801e-1 4.780371567039e-2 3.311297112608e-2 2.493165491920e-3 3.371334482858e-2 4.665177251471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997303821982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790026323900e-1 5.186695824768e-1 4.412363356571e-1 7.567988367825e-1 4.447222501462e-1 5.080892448739e-1 1.762115083614e-1 5.086801462771e-1 4.718587000294e-2 3.295547534947e-2 2.042431608425e-3 3.335346100333e-2 4.835604705291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011528277679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917433937931e-1 5.107672088376e-1 4.433312546484e-1 7.531136806754e-1 4.743936385393e-1 5.107684572712e-1 1.851730092013e-1 4.811103333947e-1 4.769241851334e-2 3.322240939868e-2 5.718538935655e-3 2.767515909940e-2 4.681877537104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995102050839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800005134069e-1 5.178923829242e-1 4.500727671256e-1 7.548881921254e-1 4.412998452769e-1 5.063657964395e-1 1.766093645605e-1 5.036735294790e-1 4.838655977368e-2 3.346848840500e-2 2.646552459833e-3 3.332873835442e-2 4.646932050822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994196978982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836453897184e-1 5.167972412065e-1 4.420416545061e-1 7.502360505816e-1 4.568393677674e-1 5.013349711726e-1 1.799589140173e-1 5.001446339234e-1 4.543773024501e-2 3.291074105176e-2 3.817935694210e-3 3.246157275601e-2 4.857077634175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976508798553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938389893807e-1 5.866007339750e-1 4.309684153109e-1 5.481838141266e-1 3.874389265640e-1 4.966535033745e-1 2.968562420704e-1 5.586923548214e-1 5.004229695394e-2 4.354563806218e-2 7.253285962917e-2 6.456765327140e-2 4.658737101286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017834766941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926253612231e-1 5.122069828418e-1 4.659668870971e-1 7.556793399014e-1 4.694241050964e-1 4.963988940128e-1 1.839984574796e-1 4.799472438718e-1 4.746102445750e-2 3.224861969799e-2 7.227825311311e-3 2.778150746930e-2 4.686851848124e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998499449398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777586628291e-1 5.193145965265e-1 4.463798984153e-1 7.590062786482e-1 4.445375082596e-1 5.047207930979e-1 1.756703918215e-1 5.069501430135e-1 4.766401922821e-2 3.415299809391e-2 2.138665292037e-3 3.263473250826e-2 4.757076166430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002101887003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816314231891e-1 5.153545812020e-1 4.535273461752e-1 7.608163594298e-1 4.429671543291e-1 4.997627843830e-1 1.804620564445e-1 5.031021879267e-1 4.769856338869e-2 3.412219262192e-2 3.263157191129e-3 3.315464242663e-2 4.623943829527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995374617967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789941318457e-1 5.176429872680e-1 4.430220048447e-1 7.535517927736e-1 4.537508207042e-1 5.053512497114e-1 1.804867348669e-1 4.971523225593e-1 4.731753205582e-2 3.517669924319e-2 3.312635146996e-3 3.272282018968e-2 4.689288675725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020114881334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965876298808e-1 5.068726753414e-1 4.639210548641e-1 7.708683104149e-1 4.510754418501e-1 5.022386599377e-1 1.771939778405e-1 4.881236430490e-1 4.957077811032e-2 3.340500465174e-2 5.464636605342e-3 2.897696700811e-2 4.581610178006e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002063339602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834238627870e-1 5.158390293156e-1 4.532619611854e-1 7.635084600910e-1 4.412277674705e-1 5.062665633435e-1 1.712793808372e-1 5.013927121479e-1 4.950078162996e-2 3.668027660489e-2 1.680200693777e-3 3.258033913406e-2 4.542200436146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997431815921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767893000585e-1 5.191263150095e-1 4.490002576306e-1 7.563737388293e-1 4.484746472400e-1 4.989265589141e-1 1.775619325500e-1 5.059388573964e-1 4.664762786883e-2 3.497696664711e-2 2.917749549589e-3 3.296914271141e-2 4.772872151532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016189993660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919720383225e-1 5.108104406078e-1 4.466472645556e-1 7.575950856830e-1 4.786990736879e-1 5.080030607131e-1 1.831651718857e-1 4.776023595949e-1 4.775990422434e-2 3.390898754451e-2 5.851792077400e-3 2.707697307488e-2 4.709784168826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999309354540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812108775535e-1 5.171609825736e-1 4.453379557376e-1 7.633838613723e-1 4.499122004497e-1 5.016980915434e-1 1.736340612563e-1 5.033670346228e-1 4.672165904994e-2 3.346013412295e-2 1.863265697682e-3 3.346788428163e-2 4.809134627846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997829996186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833047967383e-1 5.152500103074e-1 4.434028181426e-1 7.638399198853e-1 4.521796823454e-1 5.027449711924e-1 1.728577910344e-1 5.020176229075e-1 4.666722793607e-2 3.299086760701e-2 2.291958889152e-3 3.293115794685e-2 4.735117125347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997899104281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808440832544e-1 5.168974295339e-1 4.472181664778e-1 7.543045386620e-1 4.429174038671e-1 5.033018776553e-1 1.801877866863e-1 5.084224313012e-1 4.744916735774e-2 3.166710249996e-2 2.995421804495e-3 3.453900835278e-2 4.715468682847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988310055913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935536461811e-1 5.854996107779e-1 3.970301546374e-1 5.946219213707e-1 3.829394531764e-1 5.405766710809e-1 2.878965048487e-1 5.232819280362e-1 5.145593557702e-2 5.895511389332e-2 5.797037926113e-2 6.038353409360e-2 5.414520297822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974311298745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945175245518e-1 5.862612110201e-1 3.790957774888e-1 5.791599086541e-1 4.018470014309e-1 5.514961885701e-1 2.837786111594e-1 5.218263746732e-1 4.838424400178e-2 6.089047343403e-2 6.379472556244e-2 5.061497599192e-2 5.264428220683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014799233453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915787014687e-1 5.104306608379e-1 4.619762688425e-1 7.684263385344e-1 4.485202034275e-1 4.800695007751e-1 1.760336747130e-1 5.168369185142e-1 4.643308704672e-2 2.646524647760e-2 4.132344236383e-3 3.440238592014e-2 4.949390265876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996083789808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763165917515e-1 5.191560197701e-1 4.520153046339e-1 7.519398222953e-1 4.422184729942e-1 4.986337352421e-1 1.807543047402e-1 5.083988266651e-1 4.735633963040e-2 3.477670567811e-2 2.883883166095e-3 3.466106628103e-2 4.697271696017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022194248752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997582905957e-1 5.064059432382e-1 4.625738201133e-1 7.656447246221e-1 4.572211048381e-1 4.794125324051e-1 1.766349951263e-1 5.110196834424e-1 4.621511241914e-2 2.661358054074e-2 3.846978344642e-3 3.694625199497e-2 4.990123107085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015932323875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966439603113e-1 5.084578837371e-1 4.425758105205e-1 7.658249673760e-1 4.686148662214e-1 5.108964331869e-1 1.759315578985e-1 4.847602748008e-1 4.882285456398e-2 3.350295405035e-2 3.548568958340e-3 2.932004567477e-2 4.703214657518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997949933709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787013316182e-1 5.177338878690e-1 4.500099012229e-1 7.616757887616e-1 4.397831317655e-1 5.048776941503e-1 1.763389172966e-1 5.048323002193e-1 4.847466882146e-2 3.429980588313e-2 2.169138581413e-3 3.290091677274e-2 4.615245074716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997625721602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786064074061e-1 5.180539449630e-1 4.408117649512e-1 7.625913828823e-1 4.474860670537e-1 5.051669479156e-1 1.724869405106e-1 5.084305575438e-1 4.681972306687e-2 3.462357997654e-2 1.681746174045e-3 3.272868931880e-2 4.813796983935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984416950314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864427837240e-1 5.869527623990e-1 3.995107981435e-1 5.875126102084e-1 3.842313301850e-1 5.367556802283e-1 2.968611756361e-1 5.214323239716e-1 5.156567766393e-2 5.984919874787e-2 5.946614881160e-2 5.972489885976e-2 5.411156173461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013824572274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965765630711e-1 5.078889358160e-1 4.512329947996e-1 7.544906938719e-1 4.666872897968e-1 5.027042138257e-1 1.840025609662e-1 4.875478193197e-1 4.750513708470e-2 3.298866049019e-2 5.217808759346e-3 2.943882849344e-2 4.754306597926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992778406026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771737672525e-1 5.195654180775e-1 4.427712735246e-1 7.541256243565e-1 4.443739685002e-1 5.078525037700e-1 1.781448689862e-1 5.055259426228e-1 4.801243973896e-2 3.325638734234e-2 2.527700451957e-3 3.267614881801e-2 4.677236258424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993090472074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766609211695e-1 5.187761635861e-1 4.507335833842e-1 7.533856999286e-1 4.359279820326e-1 5.015076473451e-1 1.806058404817e-1 5.121964630450e-1 4.784962734318e-2 3.240622933293e-2 2.746836442034e-3 3.346188128749e-2 4.683159669561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017519862249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972219452318e-1 5.075985627284e-1 4.464491396664e-1 7.541881702872e-1 4.803466285055e-1 5.068534335216e-1 1.876574419922e-1 4.758531277273e-1 4.724398936925e-2 3.366196929006e-2 6.837282308594e-3 2.666178964616e-2 4.694638197454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977291685708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887261526123e-1 5.871452820575e-1 3.831400262265e-1 5.702523974266e-1 4.075921661647e-1 5.482257123833e-1 2.966066027501e-1 5.159361997587e-1 4.857457273150e-2 6.127679905603e-2 6.603982907013e-2 5.193880911037e-2 5.183713636086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014972608174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930887897646e-1 5.103758270027e-1 4.640748722568e-1 7.601812574442e-1 4.460122232003e-1 4.812319701653e-1 1.789739469280e-1 5.189422060864e-1 4.648844512000e-2 2.633078821737e-2 4.782139780669e-3 3.558815604990e-2 4.890198615762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997247642746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794216211165e-1 5.183516653848e-1 4.428893394591e-1 7.564119829049e-1 4.420496913224e-1 5.069310350986e-1 1.791303437411e-1 5.056719395593e-1 4.817140905580e-2 3.321684841334e-2 2.841316813407e-3 3.499086032174e-2 4.716958955448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994038202982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793940371020e-1 5.182250392257e-1 4.450171099904e-1 7.599006231902e-1 4.484968437441e-1 5.060702731445e-1 1.726217069369e-1 5.031004495999e-1 4.737867372970e-2 3.226033116561e-2 1.993122857897e-3 3.243848825207e-2 4.714150404263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999883950405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821007679339e-1 5.164528164858e-1 4.514244244569e-1 7.560271041154e-1 4.478644318185e-1 4.981596391787e-1 1.800855794965e-1 5.042913254599e-1 4.661125331487e-2 3.229331748073e-2 3.329233180621e-3 3.352987576388e-2 4.771418171945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999264035478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826708472458e-1 5.156082614957e-1 4.549882559697e-1 7.544290930373e-1 4.435260056737e-1 4.944965857801e-1 1.808971962932e-1 5.072460209819e-1 4.716148402499e-2 3.208750659386e-2 3.959488196814e-3 3.516604914174e-2 4.702724104264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017500368141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988634633315e-1 5.060522914038e-1 4.879468082385e-1 7.445582944452e-1 4.499153909695e-1 4.561195512058e-1 1.959495398121e-1 5.167226397633e-1 4.483005403941e-2 2.444218406076e-2 8.170565984154e-3 3.614362324171e-2 4.778596164565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992343305708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800756249348e-1 5.179645463809e-1 4.408265148460e-1 7.510182046060e-1 4.487973400743e-1 5.032165141580e-1 1.788651163800e-1 5.066885329432e-1 4.592863938941e-2 3.264881336711e-2 2.766904585568e-3 3.444437929658e-2 4.910217474603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995564794632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811219570339e-1 5.173440029096e-1 4.502572871830e-1 7.606067062471e-1 4.437555957884e-1 5.024101314088e-1 1.723608645859e-1 5.060080984065e-1 4.761684706874e-2 3.185626719511e-2 2.246866715077e-3 3.302759275149e-2 4.695257733784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997815941574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831819534376e-1 5.151483661569e-1 4.547482039401e-1 7.553933164360e-1 4.483693316897e-1 4.966482074739e-1 1.804342585167e-1 5.005960223962e-1 4.740457276395e-2 3.139552786183e-2 4.016988216628e-3 3.430909348369e-2 4.617009920065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997074090659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834781516621e-1 5.157343856272e-1 4.489801862500e-1 7.556326079933e-1 4.473954254481e-1 4.992148098941e-1 1.792626431900e-1 5.054067916208e-1 4.679277941143e-2 3.087330984195e-2 3.921733462947e-3 3.322693533619e-2 4.715433092070e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999480081414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217288444063e0 3.992377017763e-1 1.178873474400e0 1.140222829035e0 1.872107502132e0 1.390869469036e-1 7.507730944771e-2 -7.008367492503e-2 5.290325720488e-3 1.664661860236e-2 1.253228326136e-2 9.564240401122e-3 3.636080595810e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994107389076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217454054285e0 3.988243999760e-1 1.696433536633e0 1.130283273973e0 1.354797840933e0 -1.520243462002e-2 7.430669080105e-2 8.976552570532e-2 4.048147768218e-3 1.118535683859e-2 1.261767065080e-2 1.473435540084e-2 4.858970732194e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982828514928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200527540905e0 4.089925923002e-1 1.697979097880e0 1.126862674437e0 1.341593528369e0 -1.251988656217e-2 7.602375504481e-2 9.568957804966e-2 3.883987732528e-3 1.139734984004e-2 1.280871950512e-2 1.501700940746e-2 4.572568018028e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991126800537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204693886991e0 4.061668465986e-1 1.161795710366e0 1.141451515958e0 1.873319596809e0 1.461427885063e-1 7.746026107623e-2 -6.793866211677e-2 5.077601162652e-3 1.730365747176e-2 1.246505436488e-2 9.798362395028e-3 3.390180954552e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995909509291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227345907590e0 3.939349189428e-1 1.696163078069e0 1.135753680930e0 1.348207196775e0 -1.515868918097e-2 7.524276722190e-2 8.744561239668e-2 3.967133793337e-3 1.108704850661e-2 1.249261641970e-2 1.469107242013e-2 4.737165405963e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989403971608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209283794487e0 4.033531829347e-1 1.692622444657e0 1.129129200537e0 1.349281160261e0 -1.196227444675e-2 7.567054038293e-2 9.419546440124e-2 4.171003621240e-3 1.122828205464e-2 1.281671364572e-2 1.479565655771e-2 4.818802515084e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996583227961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229462205668e0 3.931799843303e-1 1.170566234743e0 1.144381599994e0 1.866836194386e0 1.393497488545e-1 7.346258758376e-2 -6.752684614080e-2 5.093338533051e-3 1.613777465040e-2 1.273973912637e-2 9.029299802738e-3 3.871366430019e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991661860945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215309169299e0 4.022698780945e-1 1.661101891582e0 1.125489902169e0 1.389564648353e0 -5.137057112599e-3 7.639701357067e-2 7.877880920429e-2 3.774490954124e-3 1.144391541800e-2 1.251422383726e-2 1.537884889346e-2 4.776126682899e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.949613392613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.156797236842e0 4.327839321059e-1 1.118918576561e0 1.113695894267e0 1.839977311466e0 1.917804898410e-1 8.821954359985e-2 -4.440792381889e-2 5.389350249510e-3 1.743449237019e-2 1.521698702973e-2 9.568386547363e-3 4.239115552004e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982616063612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201354597319e0 4.092575580921e-1 1.666025485063e0 1.130661044112e0 1.359929383249e0 -3.459443378353e-3 7.938490259012e-2 9.079241442871e-2 4.113462078063e-3 1.139922378164e-2 1.255836253853e-2 1.552527647796e-2 5.073797260599e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982577544019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207403246210e0 4.061815955023e-1 1.677904994588e0 1.121010137443e0 1.369526629862e0 -7.904552200516e-3 7.615539219290e-2 8.495992805979e-2 3.843186950062e-3 1.137508161434e-2 1.253671975708e-2 1.504750759137e-2 4.537676448878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980498192443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199096744447e0 4.096582652681e-1 1.705009061435e0 1.115605453942e0 1.332512532776e0 -1.142415258158e-2 7.883353689616e-2 1.025861290959e-1 4.182292337637e-3 1.125366697108e-2 1.317704699506e-2 1.505605523841e-2 4.951559621190e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970683998046e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188237596189e0 4.168683491463e-1 1.674310119670e0 1.117517019630e0 1.347875224994e0 -3.533534290580e-3 7.954714208596e-2 1.013719346348e-1 4.044475248909e-3 1.159955283119e-2 1.303425481989e-2 1.515651709775e-2 4.655345988488e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964955198756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.174801081052e0 4.234542813235e-1 1.676542629217e0 1.114009631823e0 1.336223419540e0 -2.428233919423e-5 8.105881140973e-2 1.096293058498e-1 4.062718534863e-3 1.154894986735e-2 1.370242772253e-2 1.518190351370e-2 4.764321241154e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.004212359942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.237358569819e0 3.887263523696e-1 1.693727066409e0 1.149264805381e0 1.358795977579e0 -1.785266664245e-2 6.994736669359e-2 7.811071811747e-2 3.881047861917e-3 1.096213551164e-2 1.213389212518e-2 1.438356255345e-2 4.773532164245e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977812478703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198572942848e0 4.098187742701e-1 1.152218112719e0 1.127325313785e0 1.852809634653e0 1.615020873824e-1 8.068500949843e-2 -5.438145867000e-2 5.316330003072e-3 1.690910951003e-2 1.366405711386e-2 9.225172654920e-3 4.147392935027e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985823210539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.211265948012e0 4.028694259596e-1 1.171827407029e0 1.130946253041e0 1.854024737368e0 1.522702387841e-1 7.557208419111e-2 -6.111998042758e-2 5.292891084316e-3 1.643106487662e-2 1.323797922065e-2 9.202267828006e-3 4.002893572721e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963816941553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172708858284e0 4.241915452146e-1 1.668821758764e0 1.127468789987e0 1.326118033160e0 3.076647373503e-3 8.068950062056e-2 1.111622390334e-1 4.260299266469e-3 1.160533731900e-2 1.370671909079e-2 1.515230796894e-2 4.854905470734e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.139713546921e-2" y3="-9.064963230074e-3" z3="1.394502292229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189586033551e0" y3="6.984293079766e-1" z3="-1.251017902537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155310784193e0" y3="2.145358808265e0" z3="-3.790761611487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.267862287881e-2" y3="2.894545840555e0" z3="2.021038578215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516884467636e0" y3="1.017384270106e-3" z3="4.673957486047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270096625121e0" y3="6.825323199186e-1" z3="-2.534063710080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276237655419e0" y3="2.198219273726e0" z3="-1.959326789171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516371080291e0" y3="2.873319216856e0" z3="1.120526713805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952474708654e0" y3="2.065726224508e-2" z3="1.364766325414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711449362677e0" y3="7.250613702723e-1" z3="-4.521150084716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687931558865e0" y3="2.148287175789e0" z3="-4.934438262139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911068877005e0" y3="2.896039573326e0" z3="-2.391562356954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379778561738e0" y3="-1.205118765218e-2" z3="-3.692004210903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184532724952e0" y3="6.917288026617e-1" z3="-1.355484681583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217901492317e0" y3="2.144815304103e0" z3="-3.628624554584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403200647481e0" y3="2.876094209864e0" z3="4.878573843957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881270388387e0" y3="-1.467318795001e-2" z3="1.414931409943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652733523646e0" y3="6.867908709799e-1" z3="-2.035825892248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662352824945e0" y3="2.189907599532e0" z3="-6.610373914372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866461829861e0" y3="2.856876194634e0" z3="3.898861363382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230410476291e1" y3="-6.672447112609e-3" z3="2.353308636412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106744668145e1" y3="7.038820143235e-1" z3="2.453959730123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106729193885e1" y3="2.142680902710e0" z3="3.654883793093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227730336753e1" y3="2.865608435577e0" z3="3.788067898983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471789863199e1" y3="1.865667653619e-2" z3="-5.406690243378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351616861981e1" y3="6.975980719279e-1" z3="1.004685198480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346971995997e1" y3="2.152154472751e0" z3="-7.622454283765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474043187628e1" y3="2.906683715094e0" z3="-1.648206139294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724088647959e1" y3="-2.517058167651e-2" z3="-3.811337109584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593369038202e1" y3="7.419329411204e-1" z3="-4.269066682177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599118710814e1" y3="2.172772117081e0" z3="-1.726923590246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719139038044e1" y3="2.839960761357e0" z3="-1.062695246345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969346561735e1" y3="2.874656010740e-2" z3="-2.992719604562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846643206912e1" y3="7.424968077796e-1" z3="-1.866281346742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429284530e1" y3="2.120071514537e0" z3="-1.888297775949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965874395276e1" y3="2.884330117723e0" z3="-3.170849840050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.503426466014e-2" y3="4.244309312988e0" z3="3.113949803412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235614018123e0" y3="4.954624578265e0" z3="3.530225815539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229095963358e0" y3="6.380337393796e0" z3="5.333141070546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.894746296156e-4" y3="7.091398230433e0" z3="5.741827401636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496508337300e0" y3="4.273999495750e0" z3="3.421299815026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256106323166e0" y3="4.975700336036e0" z3="4.516468874765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245191997826e0" y3="6.373776174008e0" z3="5.436758266647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477882966463e0" y3="7.111039136496e0" z3="4.190609388706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936929000708e0" y3="4.286575304356e0" z3="1.832696687630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720951634448e0" y3="4.977732712898e0" z3="3.667901010113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730457211779e0" y3="6.400703837155e0" z3="3.438288123325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927640620653e0" y3="7.071069932628e0" z3="9.851832184984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388113796468e0" y3="4.239382393435e0" z3="2.748954974265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151396646532e0" y3="4.961852631988e0" z3="2.574804347303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164318472454e0" y3="6.383744695886e0" z3="1.973374663582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389741739237e0" y3="7.052348941971e0" z3="1.089631998292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846289257658e0" y3="4.258338887031e0" z3="5.578276393236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613383109865e0" y3="4.956669545706e0" z3="4.581788207786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609245713885e0" y3="6.363315414023e0" z3="3.354043282238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849323550631e0" y3="7.053741191623e0" z3="2.920791289927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229740363856e1" y3="4.259445580405e0" z3="5.205722066748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107480963292e1" y3="4.973227838406e0" z3="6.275042327011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105753400906e1" y3="6.394048094252e0" z3="5.049342926373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230432321251e1" y3="7.120048030461e0" z3="4.227999423692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475250052008e1" y3="4.309371532015e0" z3="2.230821994652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354406127259e1" y3="4.987130190928e0" z3="4.475661066212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354248402077e1" y3="6.399776378596e0" z3="5.001786408878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477271822826e1" y3="7.100486377290e0" z3="3.906952666861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721816681994e1" y3="4.271491079521e0" z3="3.974750083007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598362481403e1" y3="4.990596803886e0" z3="1.754640862110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597697897054e1" y3="6.389358033256e0" z3="2.565382494868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718916015572e1" y3="7.132556351654e0" z3="-3.056609996378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967778279906e1" y3="4.273602965390e0" z3="1.269483078679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843459767952e1" y3="4.937733440598e0" z3="1.444129412170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848601648158e1" y3="6.385661226634e0" z3="6.679184784730e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968947069838e1" y3="7.105886603560e0" z3="3.867661601593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.411221709398e-2" y3="8.491019537277e0" z3="4.180227526640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223049491239e0" y3="9.221814275989e0" z3="3.890852270817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224202198113e0" y3="1.065605168656e1" z3="2.616120945441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.022949977911e-2" y3="1.137906590661e1" z3="5.033524165605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456162135763e0" y3="8.476592981170e0" z3="2.243185323315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202110784562e0" y3="9.166677948090e0" z3="2.469013072494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217387596946e0" y3="1.063823843682e1" z3="-2.153251577811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488817126610e0" y3="1.135995077820e1" z3="-3.880671500938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897289306695e0" y3="8.454867369387e0" z3="-3.652850419317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629224577907e0" y3="9.201970996023e0" z3="-2.497029746199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685837975552e0" y3="1.065623201459e1" z3="-5.839002944554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914795591458e0" y3="1.133989923761e1" z3="6.598519436068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414577771103e0" y3="8.468816025453e0" z3="-2.434040549897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156665058713e0" y3="9.228786924252e0" z3="-4.255434318958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152090595319e0" y3="1.064835402771e1" z3="-5.161302975593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361316954492e0" y3="1.131727631455e1" z3="1.241140118213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838774212851e0" y3="8.449279102034e0" z3="-1.487853190644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620225209962e0" y3="9.220675942138e0" z3="2.470138733963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612840501003e0" y3="1.059348191428e1" z3="8.649163733437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858026132301e0" y3="1.131183671600e1" z3="1.186875316165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232453806729e1" y3="8.454685319614e0" z3="6.280994919150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111441654185e1" y3="9.189064162964e0" z3="-2.937559078325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108424994102e1" y3="1.064237378031e1" z3="-5.614258562668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228706283131e1" y3="1.134555408114e1" z3="1.923726302827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479764798271e1" y3="8.500794808297e0" z3="1.472317389674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356362496631e1" y3="9.126150308909e0" z3="-2.241276563649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354420852631e1" y3="1.068572024499e1" z3="-2.964836090768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477977950624e1" y3="1.138216962379e1" z3="-1.749452428270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721642470186e1" y3="8.561779912838e0" z3="2.319237246443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598893551161e1" y3="9.241768500478e0" z3="1.329656160871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599324390521e1" y3="1.066916742023e1" z3="3.957644269834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723054408275e1" y3="1.134395417395e1" z3="1.357164401370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966531930265e1" y3="8.513527645900e0" z3="4.022042873879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843008613041e1" y3="9.233728158728e0" z3="3.284527116074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843303785761e1" y3="1.065928202639e1" z3="3.113329558193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707573663e1" y3="1.136656975067e1" z3="3.040205476380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.025947920507e-3" y3="1.276092246919e1" z3="-2.459740958134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202528222377e0" y3="1.350377369159e1" z3="1.514395376950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225867280814e0" y3="1.491267329554e1" z3="8.659711082802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.123750114722e-2" y3="1.565071025213e1" z3="-2.914180439837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492095170515e0" y3="1.275641706594e1" z3="2.672462139987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252837786536e0" y3="1.345610241482e1" z3="-3.009442478494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274946168916e0" y3="1.493523166324e1" z3="-3.411572566463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486705847689e0" y3="1.563338736221e1" z3="9.963679262399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912138525670e0" y3="1.275200088889e1" z3="2.403301006150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688993928909e0" y3="1.346787153509e1" z3="1.796645510217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681074729553e0" y3="1.490632628530e1" z3="2.356195076176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911901061557e0" y3="1.560512991609e1" z3="3.417445708236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370509623277e0" y3="1.273833749168e1" z3="2.933293687716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146795568458e0" y3="1.345588487287e1" z3="3.338932345081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149716638056e0" y3="1.487539851724e1" z3="3.455209275950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378900354774e0" y3="1.555059608537e1" z3="2.447069927081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846740313202e0" y3="1.272226675808e1" z3="2.138433854135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598851667167e0" y3="1.344124268779e1" z3="2.717291391527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582133357333e0" y3="1.484584869854e1" z3="2.068913705741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807329576285e0" y3="1.557754226994e1" z3="-1.429351119913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229548798288e1" y3="1.273766344585e1" z3="2.323052724523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106517080328e1" y3="1.341262260909e1" z3="2.180449830898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109231361916e1" y3="1.483357013846e1" z3="-8.851466623997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233294623758e1" y3="1.556656932970e1" z3="6.793007877206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473391814426e1" y3="1.278038636686e1" z3="1.503505868862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352965982092e1" y3="1.346708450362e1" z3="2.431013012466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352455566820e1" y3="1.490292503622e1" z3="2.280523987504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212772933e1" y3="1.563662392816e1" z3="3.016830605873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726163810566e1" y3="1.278645194497e1" z3="-6.302847797309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597153307709e1" y3="1.353443529840e1" z3="-2.529558782666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599815099280e1" y3="1.494980941025e1" z3="3.214937092706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722042218107e1" y3="1.563158852863e1" z3="3.956255631732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968720549160e1" y3="1.279148295354e1" z3="2.809230272341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848208518122e1" y3="1.351321772961e1" z3="2.590100698704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846446879558e1" y3="1.491019706985e1" z3="3.450325825161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969256445878e1" y3="1.562136418805e1" z3="2.993946197653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.179625098990e-4" y3="1.711087180074e1" z3="-6.140787874691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232273108619e0" y3="1.778107340462e1" z3="3.320514395364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218909363951e0" y3="1.919311451502e1" z3="3.299045350626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.040005349929e-2" y3="1.988479818250e1" z3="2.393595798551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472698857066e0" y3="1.703349895519e1" z3="2.736320876345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267227046252e0" y3="1.777950569378e1" z3="2.092476417631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263744841701e0" y3="1.916463792542e1" z3="2.821751095364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504649961035e0" y3="1.987666159322e1" z3="2.699792761572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901980480072e0" y3="1.700918296518e1" z3="3.314495871738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704241867116e0" y3="1.773708437566e1" z3="3.869740991556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717981194152e0" y3="1.916588401079e1" z3="3.217300923542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944558075352e0" y3="1.988306693897e1" z3="1.985258314667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398076303849e0" y3="1.698151259480e1" z3="-7.784117909120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119465139887e0" y3="1.773403167313e1" z3="-1.554307939951e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161646189035e0" y3="1.918025847370e1" z3="1.706960370868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382421366205e0" y3="1.985564256833e1" z3="1.105911690658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846278987321e0" y3="1.703314231982e1" z3="5.932309547475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639486500153e0" y3="1.773645673805e1" z3="1.016426609900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628659200126e0" y3="1.913429487531e1" z3="1.273637156671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859157410849e0" y3="1.983621139951e1" z3="1.685665239612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802405530e1" y3="1.699014773547e1" z3="-2.330456067418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105760505441e1" y3="1.772127546347e1" z3="2.099678008371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108051260691e1" y3="1.912375463950e1" z3="1.356646898030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231285227259e1" y3="1.985128976868e1" z3="1.491542539301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479199513937e1" y3="1.703355031755e1" z3="2.260748217703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358124014099e1" y3="1.774522843603e1" z3="-1.604009066206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354356821920e1" y3="1.918343042565e1" z3="6.431829784029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475529435362e1" y3="1.988068993406e1" z3="3.221425764045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722523533072e1" y3="1.705031861494e1" z3="4.330450640211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599911189767e1" y3="1.775197324447e1" z3="3.108683811485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600452282964e1" y3="1.916572331845e1" z3="1.025077843938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721611565567e1" y3="1.984354320638e1" z3="3.503146285050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968642336655e1" y3="1.706026993581e1" z3="3.824719935717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845246844697e1" y3="1.776771996537e1" z3="4.277243961870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844499515064e1" y3="1.917479876994e1" z3="2.650031669949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967154794662e1" y3="1.989717656581e1" z3="2.115479950760e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354375259056e-1" y3="1.654873175435e1" z3="-1.422622542440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679150965476e0" y3="1.730922138730e1" z3="-1.297121756739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300909781104e1" y3="1.735747125090e1" z3="-1.452305632498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367544384979e0" y3="1.417285514677e1" z3="-1.573984529062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042844653775e1" y3="1.513857147120e1" z3="-1.380194736478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663310214861e1" y3="1.324213056199e1" z3="-1.297531893532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147524106936e0" y3="9.743550459725e0" z3="-1.351538830934e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906292292126e0" y3="8.827557966213e0" z3="-1.593766799015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354994272796e1" y3="9.860214189207e0" z3="-1.470814344023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090754967212e0" y3="8.701610841832e0" z3="-1.545361235726e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043930444227e1" y3="8.684194884555e0" z3="-1.475999747523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789075476171e1" y3="6.795308464117e0" z3="-1.260680155954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775216217471e0" y3="2.634494531470e0" z3="-1.592846781947e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537845061326e0" y3="2.640790437170e0" z3="-1.532973695070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394287201113e1" y3="2.618357753970e0" z3="-1.380162155961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279659060647e0" y3="1.469381458242e0" z3="-1.466295889468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779384673475e0" y3="1.521348477082e0" z3="-1.377361560478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656709945222e1" y3="2.574854653973e-1" z3="-1.635489592577e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0114,-.0091,.0139;-1.1896,.6984,-.1251;-1.1553,2.1454,-.3791;.0327,2.8945,.0202;2.5169,.001,.0467;1.2701,.6825,-.2534;1.2762,2.1982,-.1959;2.5164,2.8733,.1121;4.9525,.0207,.0136;3.7114,.7251,-.0452;3.6879,2.1483,-.0493;4.9111,2.896,-.2392;7.3798,-.0121,-.0369;6.1845,.6917,-.1355;6.2179,2.1448,-.3629;7.4032,2.8761,.0488;9.8813,-.0147,.1415;8.6527,.6868,-.2036;8.6624,2.1899,-.0661;9.8665,2.8569,.3899;12.3041,-.0067,.2353;11.0674,.7039,.2454;11.0673,2.1427,.3655;12.2773,2.8656,.3788;14.7179,.0187,-.0541;13.5162,.6976,.1005;13.4697,2.1522,-.0762;14.7404,2.9067,-.1648;17.2409,-.0252,-.3811;15.9337,.7419,-.4269;15.9912,2.1728,-.1727;17.1914,2.84,-.1063;19.6935,.0287,-.0299;18.4664,.7425,-.1866;18.4243,2.1201,-.1888;19.6587,2.8843,-.3171;.015,4.2443,.3114;-1.2356,4.9546,.353;-1.2291,6.3803,.5333;.0008,7.0914,.5742;2.4965,4.274,.3421;1.2561,4.9757,.4516;1.2452,6.3738,.5437;2.4779,7.111,.4191;4.9369,4.2866,.1833;3.721,4.9777,.3668;3.7305,6.4007,.3438;4.9276,7.0711,.0985;7.3881,4.2394,.2749;6.1514,4.9619,.2575;6.1643,6.3837,.1973;7.3897,7.0523,.109;9.8463,4.2583,.5578;8.6134,4.9567,.4582;8.6092,6.3633,.3354;9.8493,7.0537,.2921;12.2974,4.2594,.5206;11.0748,4.9732,.6275;11.0575,6.394,.5049;12.3043,7.12,.4228;14.7525,4.3094,.2231;13.5441,4.9871,.4476;13.5425,6.3998,.5002;14.7727,7.1005,.3907;17.2182,4.2715,.0397;15.9836,4.9906,.1755;15.977,6.3894,.2565;17.1892,7.1326,-.0306;19.6778,4.2736,.1269;18.4346,4.9377,.1444;18.486,6.3857,.0067;19.6895,7.1059,.3868;-.0241,8.491,.418;-1.223,9.2218,.3891;-1.2242,10.6561,.2616;-.0202,11.3791,.0503;2.4562,8.4766,.2243;1.2021,9.1667,.0247;1.2174,10.6382,-.2153;2.4888,11.36,-.0388;4.8973,8.4549,-.3653;3.6292,9.202,-.2497;3.6858,10.6562,-.0584;4.9148,11.3399,.066;7.4146,8.4688,-.2434;6.1567,9.2288,-.4255;6.1521,10.6484,-.0516;7.3613,11.3173,.1241;9.8388,8.4493,-.1488;8.6202,9.2207,.0247;8.6128,10.5935,.0865;9.858,11.3118,.1187;12.3245,8.4547,.0628;11.1144,9.1891,-.2938;11.0842,10.6424,-.0561;12.2871,11.3456,.0192;14.7976,8.5008,.1472;13.5636,9.1262,-.2241;13.5442,10.6857,-.2965;14.7798,11.3822,-.0175;17.2164,8.5618,.2319;15.9889,9.2418,.133;15.9932,10.6692,.0396;17.2305,11.344,.1357;19.6653,8.5135,.4022;18.4301,9.2337,.3285;18.433,10.6593,.3113;19.6771,11.3666,.304;-.008,12.7609,-.0246;-1.2025,13.5038,.1514;-1.2259,14.9127,.0866;-.0212,15.6507,-.2914;2.4921,12.7564,.0267;1.2528,13.4561,-.3009;1.2749,14.9352,-.3412;2.4867,15.6334,.0996;4.9121,12.752,.2403;3.689,13.4679,.1797;3.6811,14.9063,.2356;4.9119,15.6051,.3417;7.3705,12.7383,.2933;6.1468,13.4559,.3339;6.1497,14.8754,.3455;7.3789,15.5506,.2447;9.8467,12.7223,.2138;8.5989,13.4412,.2717;8.5821,14.8458,.2069;9.8073,15.5775,-.1429;12.2955,12.7377,.2323;11.0652,13.4126,.218;11.0923,14.8336,-.0885;12.3329,15.5666,.0679;14.7339,12.7804,.1504;13.5297,13.4671,.2431;13.5246,14.9029,.2281;14.7721,15.6366,.3017;17.2616,12.7865,-.063;15.9715,13.5344,-.0253;15.9982,14.9498,.3215;17.2204,15.6316,.3956;19.6872,12.7915,.2809;18.4821,13.5132,.259;18.4645,14.9102,.345;19.6926,15.6214,.2994;-.0002,17.1109,-.0614;-1.2323,17.7811,.3321;-1.2189,19.1931,.3299;.0204,19.8848,.2394;2.4727,17.0335,.2736;1.2672,17.7795,.2092;1.2637,19.1646,.2822;2.5046,19.8767,.27;4.902,17.0092,.3314;3.7042,17.7371,.387;3.718,19.1659,.3217;4.9446,19.8831,.1985;7.3981,16.9815,-.0778;6.1195,17.734,-.0016;6.1616,19.1803,.1707;7.3824,19.8556,.1106;9.8463,17.0331,.0593;8.6395,17.7365,.1016;8.6287,19.1343,.1274;9.8592,19.8362,.1686;12.298,16.9901,-.233;11.0576,17.7213,.021;11.0805,19.1238,.1357;12.3129,19.8513,.1492;14.792,17.0336,.2261;13.5812,17.7452,-.1604;13.5436,19.1834,.0643;14.7553,19.8807,.0322;17.2252,17.0503,.433;15.9991,17.752,.3109;16.0045,19.1657,.1025;17.2161,19.8435,.035;19.6864,17.0603,.3825;18.4525,17.7677,.4277;18.445,19.1748,.265;19.6715,19.8972,.2115;-.1354,16.5487,-1.4226;6.6792,17.3092,-1.2971;13.0091,17.3575,-1.4523;1.3675,14.1729,-1.574;10.4284,15.1386,-1.3802;16.6331,13.2421,-1.2975;1.1475,9.7436,-1.3515;6.9063,8.8276,-1.5938;13.5499,9.8602,-1.4708;4.0908,8.7016,-1.5454;10.4393,8.6842,-1.476;17.8908,6.7953,-1.2607;-1.7752,2.6345,-1.5928;5.5378,2.6408,-1.533;13.9429,2.6184,-1.3802;1.2797,1.4694,-1.4663;8.7794,1.5213,-1.3774;16.5671,.2575,-1.6355;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="181">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.139713546921e-2" y3="-9.064963230074e-3" z3="1.394502292229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189586033551e0" y3="6.984293079766e-1" z3="-1.251017902537e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155310784193e0" y3="2.145358808265e0" z3="-3.790761611487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.267862287881e-2" y3="2.894545840555e0" z3="2.021038578215e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516884467636e0" y3="1.017384270106e-3" z3="4.673957486047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270096625121e0" y3="6.825323199186e-1" z3="-2.534063710080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276237655419e0" y3="2.198219273726e0" z3="-1.959326789171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516371080291e0" y3="2.873319216856e0" z3="1.120526713805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952474708654e0" y3="2.065726224508e-2" z3="1.364766325414e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711449362677e0" y3="7.250613702723e-1" z3="-4.521150084716e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687931558865e0" y3="2.148287175789e0" z3="-4.934438262139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911068877005e0" y3="2.896039573326e0" z3="-2.391562356954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379778561738e0" y3="-1.205118765218e-2" z3="-3.692004210903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184532724952e0" y3="6.917288026617e-1" z3="-1.355484681583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217901492317e0" y3="2.144815304103e0" z3="-3.628624554584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403200647481e0" y3="2.876094209864e0" z3="4.878573843957e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881270388387e0" y3="-1.467318795001e-2" z3="1.414931409943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652733523646e0" y3="6.867908709799e-1" z3="-2.035825892248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662352824945e0" y3="2.189907599532e0" z3="-6.610373914372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866461829861e0" y3="2.856876194634e0" z3="3.898861363382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230410476291e1" y3="-6.672447112609e-3" z3="2.353308636412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106744668145e1" y3="7.038820143235e-1" z3="2.453959730123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106729193885e1" y3="2.142680902710e0" z3="3.654883793093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227730336753e1" y3="2.865608435577e0" z3="3.788067898983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471789863199e1" y3="1.865667653619e-2" z3="-5.406690243378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351616861981e1" y3="6.975980719279e-1" z3="1.004685198480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346971995997e1" y3="2.152154472751e0" z3="-7.622454283765e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474043187628e1" y3="2.906683715094e0" z3="-1.648206139294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724088647959e1" y3="-2.517058167651e-2" z3="-3.811337109584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593369038202e1" y3="7.419329411204e-1" z3="-4.269066682177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599118710814e1" y3="2.172772117081e0" z3="-1.726923590246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719139038044e1" y3="2.839960761357e0" z3="-1.062695246345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969346561735e1" y3="2.874656010740e-2" z3="-2.992719604562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846643206912e1" y3="7.424968077796e-1" z3="-1.866281346742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429284530e1" y3="2.120071514537e0" z3="-1.888297775949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965874395276e1" y3="2.884330117723e0" z3="-3.170849840050e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.503426466014e-2" y3="4.244309312988e0" z3="3.113949803412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235614018123e0" y3="4.954624578265e0" z3="3.530225815539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229095963358e0" y3="6.380337393796e0" z3="5.333141070546e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.894746296156e-4" y3="7.091398230433e0" z3="5.741827401636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496508337300e0" y3="4.273999495750e0" z3="3.421299815026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256106323166e0" y3="4.975700336036e0" z3="4.516468874765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245191997826e0" y3="6.373776174008e0" z3="5.436758266647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477882966463e0" y3="7.111039136496e0" z3="4.190609388706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936929000708e0" y3="4.286575304356e0" z3="1.832696687630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720951634448e0" y3="4.977732712898e0" z3="3.667901010113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730457211779e0" y3="6.400703837155e0" z3="3.438288123325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927640620653e0" y3="7.071069932628e0" z3="9.851832184984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388113796468e0" y3="4.239382393435e0" z3="2.748954974265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151396646532e0" y3="4.961852631988e0" z3="2.574804347303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164318472454e0" y3="6.383744695886e0" z3="1.973374663582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389741739237e0" y3="7.052348941971e0" z3="1.089631998292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846289257658e0" y3="4.258338887031e0" z3="5.578276393236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613383109865e0" y3="4.956669545706e0" z3="4.581788207786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609245713885e0" y3="6.363315414023e0" z3="3.354043282238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849323550631e0" y3="7.053741191623e0" z3="2.920791289927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229740363856e1" y3="4.259445580405e0" z3="5.205722066748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107480963292e1" y3="4.973227838406e0" z3="6.275042327011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105753400906e1" y3="6.394048094252e0" z3="5.049342926373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230432321251e1" y3="7.120048030461e0" z3="4.227999423692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475250052008e1" y3="4.309371532015e0" z3="2.230821994652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354406127259e1" y3="4.987130190928e0" z3="4.475661066212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354248402077e1" y3="6.399776378596e0" z3="5.001786408878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477271822826e1" y3="7.100486377290e0" z3="3.906952666861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721816681994e1" y3="4.271491079521e0" z3="3.974750083007e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598362481403e1" y3="4.990596803886e0" z3="1.754640862110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597697897054e1" y3="6.389358033256e0" z3="2.565382494868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718916015572e1" y3="7.132556351654e0" z3="-3.056609996378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967778279906e1" y3="4.273602965390e0" z3="1.269483078679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843459767952e1" y3="4.937733440598e0" z3="1.444129412170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848601648158e1" y3="6.385661226634e0" z3="6.679184784730e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968947069838e1" y3="7.105886603560e0" z3="3.867661601593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.411221709398e-2" y3="8.491019537277e0" z3="4.180227526640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223049491239e0" y3="9.221814275989e0" z3="3.890852270817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224202198113e0" y3="1.065605168656e1" z3="2.616120945441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.022949977911e-2" y3="1.137906590661e1" z3="5.033524165605e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456162135763e0" y3="8.476592981170e0" z3="2.243185323315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202110784562e0" y3="9.166677948090e0" z3="2.469013072494e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217387596946e0" y3="1.063823843682e1" z3="-2.153251577811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488817126610e0" y3="1.135995077820e1" z3="-3.880671500938e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897289306695e0" y3="8.454867369387e0" z3="-3.652850419317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629224577907e0" y3="9.201970996023e0" z3="-2.497029746199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685837975552e0" y3="1.065623201459e1" z3="-5.839002944554e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914795591458e0" y3="1.133989923761e1" z3="6.598519436068e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414577771103e0" y3="8.468816025453e0" z3="-2.434040549897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156665058713e0" y3="9.228786924252e0" z3="-4.255434318958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152090595319e0" y3="1.064835402771e1" z3="-5.161302975593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361316954492e0" y3="1.131727631455e1" z3="1.241140118213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838774212851e0" y3="8.449279102034e0" z3="-1.487853190644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620225209962e0" y3="9.220675942138e0" z3="2.470138733963e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612840501003e0" y3="1.059348191428e1" z3="8.649163733437e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858026132301e0" y3="1.131183671600e1" z3="1.186875316165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232453806729e1" y3="8.454685319614e0" z3="6.280994919150e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111441654185e1" y3="9.189064162964e0" z3="-2.937559078325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108424994102e1" y3="1.064237378031e1" z3="-5.614258562668e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228706283131e1" y3="1.134555408114e1" z3="1.923726302827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479764798271e1" y3="8.500794808297e0" z3="1.472317389674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356362496631e1" y3="9.126150308909e0" z3="-2.241276563649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354420852631e1" y3="1.068572024499e1" z3="-2.964836090768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477977950624e1" y3="1.138216962379e1" z3="-1.749452428270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721642470186e1" y3="8.561779912838e0" z3="2.319237246443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598893551161e1" y3="9.241768500478e0" z3="1.329656160871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599324390521e1" y3="1.066916742023e1" z3="3.957644269834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723054408275e1" y3="1.134395417395e1" z3="1.357164401370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966531930265e1" y3="8.513527645900e0" z3="4.022042873879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843008613041e1" y3="9.233728158728e0" z3="3.284527116074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843303785761e1" y3="1.065928202639e1" z3="3.113329558193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707573663e1" y3="1.136656975067e1" z3="3.040205476380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.025947920507e-3" y3="1.276092246919e1" z3="-2.459740958134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202528222377e0" y3="1.350377369159e1" z3="1.514395376950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225867280814e0" y3="1.491267329554e1" z3="8.659711082802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.123750114722e-2" y3="1.565071025213e1" z3="-2.914180439837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492095170515e0" y3="1.275641706594e1" z3="2.672462139987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252837786536e0" y3="1.345610241482e1" z3="-3.009442478494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274946168916e0" y3="1.493523166324e1" z3="-3.411572566463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486705847689e0" y3="1.563338736221e1" z3="9.963679262399e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912138525670e0" y3="1.275200088889e1" z3="2.403301006150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688993928909e0" y3="1.346787153509e1" z3="1.796645510217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681074729553e0" y3="1.490632628530e1" z3="2.356195076176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911901061557e0" y3="1.560512991609e1" z3="3.417445708236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370509623277e0" y3="1.273833749168e1" z3="2.933293687716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146795568458e0" y3="1.345588487287e1" z3="3.338932345081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149716638056e0" y3="1.487539851724e1" z3="3.455209275950e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378900354774e0" y3="1.555059608537e1" z3="2.447069927081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846740313202e0" y3="1.272226675808e1" z3="2.138433854135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598851667167e0" y3="1.344124268779e1" z3="2.717291391527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582133357333e0" y3="1.484584869854e1" z3="2.068913705741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807329576285e0" y3="1.557754226994e1" z3="-1.429351119913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229548798288e1" y3="1.273766344585e1" z3="2.323052724523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106517080328e1" y3="1.341262260909e1" z3="2.180449830898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109231361916e1" y3="1.483357013846e1" z3="-8.851466623997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233294623758e1" y3="1.556656932970e1" z3="6.793007877206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473391814426e1" y3="1.278038636686e1" z3="1.503505868862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352965982092e1" y3="1.346708450362e1" z3="2.431013012466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352455566820e1" y3="1.490292503622e1" z3="2.280523987504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212772933e1" y3="1.563662392816e1" z3="3.016830605873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726163810566e1" y3="1.278645194497e1" z3="-6.302847797309e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597153307709e1" y3="1.353443529840e1" z3="-2.529558782666e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599815099280e1" y3="1.494980941025e1" z3="3.214937092706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722042218107e1" y3="1.563158852863e1" z3="3.956255631732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968720549160e1" y3="1.279148295354e1" z3="2.809230272341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848208518122e1" y3="1.351321772961e1" z3="2.590100698704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846446879558e1" y3="1.491019706985e1" z3="3.450325825161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969256445878e1" y3="1.562136418805e1" z3="2.993946197653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.179625098990e-4" y3="1.711087180074e1" z3="-6.140787874691e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232273108619e0" y3="1.778107340462e1" z3="3.320514395364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218909363951e0" y3="1.919311451502e1" z3="3.299045350626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.040005349929e-2" y3="1.988479818250e1" z3="2.393595798551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472698857066e0" y3="1.703349895519e1" z3="2.736320876345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267227046252e0" y3="1.777950569378e1" z3="2.092476417631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263744841701e0" y3="1.916463792542e1" z3="2.821751095364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504649961035e0" y3="1.987666159322e1" z3="2.699792761572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901980480072e0" y3="1.700918296518e1" z3="3.314495871738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704241867116e0" y3="1.773708437566e1" z3="3.869740991556e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717981194152e0" y3="1.916588401079e1" z3="3.217300923542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944558075352e0" y3="1.988306693897e1" z3="1.985258314667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398076303849e0" y3="1.698151259480e1" z3="-7.784117909120e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119465139887e0" y3="1.773403167313e1" z3="-1.554307939951e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161646189035e0" y3="1.918025847370e1" z3="1.706960370868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382421366205e0" y3="1.985564256833e1" z3="1.105911690658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846278987321e0" y3="1.703314231982e1" z3="5.932309547475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639486500153e0" y3="1.773645673805e1" z3="1.016426609900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628659200126e0" y3="1.913429487531e1" z3="1.273637156671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859157410849e0" y3="1.983621139951e1" z3="1.685665239612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802405530e1" y3="1.699014773547e1" z3="-2.330456067418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105760505441e1" y3="1.772127546347e1" z3="2.099678008371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108051260691e1" y3="1.912375463950e1" z3="1.356646898030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231285227259e1" y3="1.985128976868e1" z3="1.491542539301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479199513937e1" y3="1.703355031755e1" z3="2.260748217703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358124014099e1" y3="1.774522843603e1" z3="-1.604009066206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354356821920e1" y3="1.918343042565e1" z3="6.431829784029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475529435362e1" y3="1.988068993406e1" z3="3.221425764045e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722523533072e1" y3="1.705031861494e1" z3="4.330450640211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599911189767e1" y3="1.775197324447e1" z3="3.108683811485e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600452282964e1" y3="1.916572331845e1" z3="1.025077843938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721611565567e1" y3="1.984354320638e1" z3="3.503146285050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968642336655e1" y3="1.706026993581e1" z3="3.824719935717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845246844697e1" y3="1.776771996537e1" z3="4.277243961870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844499515064e1" y3="1.917479876994e1" z3="2.650031669949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967154794662e1" y3="1.989717656581e1" z3="2.115479950760e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354375259056e-1" y3="1.654873175435e1" z3="-1.422622542440e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679150965476e0" y3="1.730922138730e1" z3="-1.297121756739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300909781104e1" y3="1.735747125090e1" z3="-1.452305632498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367544384979e0" y3="1.417285514677e1" z3="-1.573984529062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042844653775e1" y3="1.513857147120e1" z3="-1.380194736478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663310214861e1" y3="1.324213056199e1" z3="-1.297531893532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147524106936e0" y3="9.743550459725e0" z3="-1.351538830934e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906292292126e0" y3="8.827557966213e0" z3="-1.593766799015e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354994272796e1" y3="9.860214189207e0" z3="-1.470814344023e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090754967212e0" y3="8.701610841832e0" z3="-1.545361235726e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043930444227e1" y3="8.684194884555e0" z3="-1.475999747523e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789075476171e1" y3="6.795308464117e0" z3="-1.260680155954e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775216217471e0" y3="2.634494531470e0" z3="-1.592846781947e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537845061326e0" y3="2.640790437170e0" z3="-1.532973695070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394287201113e1" y3="2.618357753970e0" z3="-1.380162155961e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279659060647e0" y3="1.469381458242e0" z3="-1.466295889468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779384673475e0" y3="1.521348477082e0" z3="-1.377361560478e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656709945222e1" y3="2.574854653973e-1" z3="-1.635489592577e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0114,-.0091,.0139;-1.1896,.6984,-.1251;-1.1553,2.1454,-.3791;.0327,2.8945,.0202;2.5169,.001,.0467;1.2701,.6825,-.2534;1.2762,2.1982,-.1959;2.5164,2.8733,.1121;4.9525,.0207,.0136;3.7114,.7251,-.0452;3.6879,2.1483,-.0493;4.9111,2.896,-.2392;7.3798,-.0121,-.0369;6.1845,.6917,-.1355;6.2179,2.1448,-.3629;7.4032,2.8761,.0488;9.8813,-.0147,.1415;8.6527,.6868,-.2036;8.6624,2.1899,-.0661;9.8665,2.8569,.3899;12.3041,-.0067,.2353;11.0674,.7039,.2454;11.0673,2.1427,.3655;12.2773,2.8656,.3788;14.7179,.0187,-.0541;13.5162,.6976,.1005;13.4697,2.1522,-.0762;14.7404,2.9067,-.1648;17.2409,-.0252,-.3811;15.9337,.7419,-.4269;15.9912,2.1728,-.1727;17.1914,2.84,-.1063;19.6935,.0287,-.0299;18.4664,.7425,-.1866;18.4243,2.1201,-.1888;19.6587,2.8843,-.3171;.015,4.2443,.3114;-1.2356,4.9546,.353;-1.2291,6.3803,.5333;.0008,7.0914,.5742;2.4965,4.274,.3421;1.2561,4.9757,.4516;1.2452,6.3738,.5437;2.4779,7.111,.4191;4.9369,4.2866,.1833;3.721,4.9777,.3668;3.7305,6.4007,.3438;4.9276,7.0711,.0985;7.3881,4.2394,.2749;6.1514,4.9619,.2575;6.1643,6.3837,.1973;7.3897,7.0523,.109;9.8463,4.2583,.5578;8.6134,4.9567,.4582;8.6092,6.3633,.3354;9.8493,7.0537,.2921;12.2974,4.2594,.5206;11.0748,4.9732,.6275;11.0575,6.394,.5049;12.3043,7.12,.4228;14.7525,4.3094,.2231;13.5441,4.9871,.4476;13.5425,6.3998,.5002;14.7727,7.1005,.3907;17.2182,4.2715,.0397;15.9836,4.9906,.1755;15.977,6.3894,.2565;17.1892,7.1326,-.0306;19.6778,4.2736,.1269;18.4346,4.9377,.1444;18.486,6.3857,.0067;19.6895,7.1059,.3868;-.0241,8.491,.418;-1.223,9.2218,.3891;-1.2242,10.6561,.2616;-.0202,11.3791,.0503;2.4562,8.4766,.2243;1.2021,9.1667,.0247;1.2174,10.6382,-.2153;2.4888,11.36,-.0388;4.8973,8.4549,-.3653;3.6292,9.202,-.2497;3.6858,10.6562,-.0584;4.9148,11.3399,.066;7.4146,8.4688,-.2434;6.1567,9.2288,-.4255;6.1521,10.6484,-.0516;7.3613,11.3173,.1241;9.8388,8.4493,-.1488;8.6202,9.2207,.0247;8.6128,10.5935,.0865;9.858,11.3118,.1187;12.3245,8.4547,.0628;11.1144,9.1891,-.2938;11.0842,10.6424,-.0561;12.2871,11.3456,.0192;14.7976,8.5008,.1472;13.5636,9.1262,-.2241;13.5442,10.6857,-.2965;14.7798,11.3822,-.0175;17.2164,8.5618,.2319;15.9889,9.2418,.133;15.9932,10.6692,.0396;17.2305,11.344,.1357;19.6653,8.5135,.4022;18.4301,9.2337,.3285;18.433,10.6593,.3113;19.6771,11.3666,.304;-.008,12.7609,-.0246;-1.2025,13.5038,.1514;-1.2259,14.9127,.0866;-.0212,15.6507,-.2914;2.4921,12.7564,.0267;1.2528,13.4561,-.3009;1.2749,14.9352,-.3412;2.4867,15.6334,.0996;4.9121,12.752,.2403;3.689,13.4679,.1797;3.6811,14.9063,.2356;4.9119,15.6051,.3417;7.3705,12.7383,.2933;6.1468,13.4559,.3339;6.1497,14.8754,.3455;7.3789,15.5506,.2447;9.8467,12.7223,.2138;8.5989,13.4412,.2717;8.5821,14.8458,.2069;9.8073,15.5775,-.1429;12.2955,12.7377,.2323;11.0652,13.4126,.218;11.0923,14.8336,-.0885;12.3329,15.5666,.0679;14.7339,12.7804,.1504;13.5297,13.4671,.2431;13.5246,14.9029,.2281;14.7721,15.6366,.3017;17.2616,12.7865,-.063;15.9715,13.5344,-.0253;15.9982,14.9498,.3215;17.2204,15.6316,.3956;19.6872,12.7915,.2809;18.4821,13.5132,.259;18.4645,14.9102,.345;19.6926,15.6214,.2994;-.0002,17.1109,-.0614;-1.2323,17.7811,.3321;-1.2189,19.1931,.3299;.0204,19.8848,.2394;2.4727,17.0335,.2736;1.2672,17.7795,.2092;1.2637,19.1646,.2822;2.5046,19.8767,.27;4.902,17.0092,.3314;3.7042,17.7371,.387;3.718,19.1659,.3217;4.9446,19.8831,.1985;7.3981,16.9815,-.0778;6.1195,17.734,-.0016;6.1616,19.1803,.1707;7.3824,19.8556,.1106;9.8463,17.0331,.0593;8.6395,17.7365,.1016;8.6287,19.1343,.1274;9.8592,19.8362,.1686;12.298,16.9901,-.233;11.0576,17.7213,.021;11.0805,19.1238,.1357;12.3129,19.8513,.1492;14.792,17.0336,.2261;13.5812,17.7452,-.1604;13.5436,19.1834,.0643;14.7553,19.8807,.0322;17.2252,17.0503,.433;15.9991,17.752,.3109;16.0045,19.1657,.1025;17.2161,19.8435,.035;19.6864,17.0603,.3825;18.4525,17.7677,.4277;18.445,19.1748,.265;19.6715,19.8972,.2115;-.1354,16.5487,-1.4226;6.6792,17.3092,-1.2971;13.0091,17.3575,-1.4523;1.3675,14.1729,-1.574;10.4284,15.1386,-1.3802;16.6331,13.2421,-1.2975;1.1475,9.7436,-1.3515;6.9063,8.8276,-1.5938;13.5499,9.8602,-1.4708;4.0908,8.7016,-1.5454;10.4393,8.6842,-1.476;17.8908,6.7953,-1.2607;-1.7752,2.6345,-1.5928;5.5378,2.6408,-1.533;13.9429,2.6184,-1.3802;1.2797,1.4694,-1.4663;8.7794,1.5213,-1.3774;16.5671,.2575,-1.6355;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6368699</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5717509</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304033</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7570455</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6127667</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0131895</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6327458</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5847461</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291130</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6331147</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6112065</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0310030</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6327413</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6238069</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0305748</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6323189</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6284767</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302379</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6322368</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6322361</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6303620</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298035</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6323223</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6315453</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298703</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.631587</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.131684165803e-3 1.022068887940e-3 -1.360728163534e-3 -2.836546834803e-2 -3.477272966903e-3 -6.247471454250e-3 2.468290661321e-2 -2.001774216794e-2 -5.878215248209e-3 1.687086402694e-2 2.066641214320e-2 -6.617384532170e-3 -5.706930288069e-3 -1.822389897247e-2 -9.339392251275e-3 -1.083967220209e-2 -1.142101878658e-2 -5.397529909115e-3 -3.392942722131e-3 1.064695096246e-3 -1.263805097722e-3 -1.083772647552e-3 -1.354442569202e-3 -1.423915285285e-3 -2.234314964193e-3 3.264333252414e-2 8.367448131697e-3 -4.382293700234e-3 -1.493366454487e-2 1.134564528932e-2 1.881479841737e-2 -1.638610996910e-2 -1.154866689762e-2 4.692369007616e-3 1.271186702440e-3 2.528545110798e-3 -1.583514082261e-2 2.342143689457e-2 -3.521102652015e-3 -1.123614205120e-2 -4.121674563307e-3 1.552658958254e-2 -1.517638960403e-2 1.169175896253e-2 -1.507638236922e-3 1.565203908037e-2 -1.226661827489e-2 -5.793008607196e-3 4.176170449076e-2 1.492672797946e-2 
2.362013005951e-3 -1.340157441946e-2 -1.382094451841e-2 6.083128223266e-3 1.564370383782e-2 2.958120780577e-2 2.870701844879e-3 7.098346348892e-3 -1.344576911320e-2 -8.615902510168e-4 8.882604490041e-3 2.946136912215e-2 1.899959679688e-2 -2.461523043362e-2 3.349312089159e-3 -8.731273483351e-3 -7.027213532255e-3 -3.038075835162e-3 2.362468301852e-3 -8.256721445492e-3 7.218366147249e-3 6.703367842726e-4 7.683157710073e-3 3.729599241229e-2 -2.205002823350e-2 1.273808919516e-2 -2.750701376434e-2 -4.521506079293e-3 -4.768080011100e-3 -2.206212000388e-3 -1.035089188848e-2 -6.824224568119e-3 4.448157051827e-4 -2.071300835834e-2 1.452126947584e-3 8.389664907198e-4 -1.009432619333e-2 3.264492190515e-3 -1.098158865258e-3 -2.027549591706e-2 1.510287092434e-2 -5.072023782326e-2 -3.534724836671e-2 -2.909295842174e-3 1.629965164572e-2 2.064701321142e-2 1.591053432794e-2 -1.077815472563e-4 1.149918596324e-2 -9.562067348743e-3 1.592217976018e-2 3.629428826417e-3 -9.525351493848e-5 -8.102900922626e-3 -9.041468755052e-3 
-1.051164459268e-2 2.879614689200e-3 -1.569718694371e-2 -1.225334409473e-2 -2.686324487833e-2 -6.274680547792e-3 1.919093356648e-2 2.090009406290e-2 -8.108979854983e-3 -1.234559058124e-2 3.801675530649e-3 -2.569493281637e-2 1.036732954428e-2 1.089373621586e-2 -4.538143534647e-3 -2.638951557325e-2 1.051056997740e-2 2.441300478601e-2 9.444031050731e-3 1.334932525520e-2 -1.739061187173e-2 -7.045842037035e-5 5.989451778187e-3 -8.756991770489e-3 -9.221112035484e-3 -3.259241732735e-2 -1.376576333468e-2 -9.175711973446e-3 1.206938794347e-2 2.432055270677e-2 5.503772687291e-3 -3.714366568565e-3 2.405157500201e-2 1.211435070787e-2 1.719568124058e-2 2.187275645602e-3 -1.097690745358e-2 -1.279589139803e-2 3.973708094392e-3 6.578084545237e-3 2.199467858469e-2 1.207955704596e-2 3.680253402836e-3 -1.086802573334e-2 -1.360607067860e-2 1.503018128392e-2 -1.142540071576e-3 -1.419546975982e-2 -2.973578915569e-2 -2.008750538264e-2 -2.420600249774e-2 -3.553798513233e-3 -1.195966442792e-2 3.396738413688e-3 -9.797551597807e-4 
6.629397236742e-3 1.717224806053e-2 -3.523540160948e-3 -1.228445773506e-2 7.529816299433e-3 7.909330537296e-3 3.107249504405e-3 -8.938242425679e-3 -1.272160211465e-2 1.341124116923e-2 5.696710408131e-3 -5.666498450597e-3 -2.095092607998e-2 2.129607807936e-3 -1.045533303503e-2 -1.658012857187e-2 8.567602121855e-3 2.954199524601e-2 3.088245429886e-2 -2.894175422991e-2 -1.572417181172e-2 -2.102196502240e-3 -7.505365609914e-4 1.508256236331e-2 1.665307941689e-2 1.404422780487e-2 5.481922103252e-3 -1.942483321538e-2 -1.121533312115e-2 1.733097287263e-2 -2.861696182394e-2 -1.316579047311e-2 1.746066563529e-2 2.417010907511e-4 1.257466815921e-2 1.121635210194e-2 1.414411047068e-2 3.330827643045e-2 -1.790109997450e-2 1.755487998924e-2 1.645054317334e-2 -1.953904717275e-3 1.789168225822e-2 4.034094505095e-3 -2.788131339208e-2 -2.583855797525e-2 -1.413246221705e-2 4.236041995150e-2 9.989655908479e-3 -4.715128036309e-3 -1.179726629818e-2 7.524868485023e-3 -3.835160416167e-3 6.869856878970e-3 1.785157345173e-2 
9.072504732629e-3 -2.015026541836e-3 -9.411905100579e-3 4.661689642080e-3 1.990945791502e-2 2.508004011163e-2 -1.516308570617e-3 -2.315989003136e-2 1.463946235660e-3 2.894488083003e-2 -1.046402176610e-3 -1.224401620643e-3 1.043644720733e-2 -6.168136052148e-3 4.151649354279e-2 -3.516024489494e-2 -1.286342956646e-2 -1.792143631679e-2 5.372695185893e-3 -7.426551635984e-3 5.687165448393e-4 6.851447481818e-3 3.044245911498e-2 1.885600167946e-2 6.916717221431e-3 8.574851451515e-4 -1.953765684290e-2 2.763979428770e-2 1.065507463141e-2 4.228423794425e-3 -1.278714989906e-2 -2.306394679112e-2 -2.384949316428e-2 -1.046140982458e-3 -1.405975626624e-2 2.523065999446e-2 2.432886755699e-2 -6.870413163623e-5 6.584139554184e-3 -2.224914344734e-2 -6.127994612692e-3 -2.773682443730e-2 -1.705582298267e-2 1.795771178302e-2 7.769733605094e-3 -2.574069086856e-3 -5.647537341331e-3 1.951118284837e-2 -8.354680653340e-4 -2.305172037538e-2 -2.187364021443e-3 5.956993565974e-3 3.521638955696e-2 1.909540863606e-2 -4.993258070260e-3 
-2.223477554999e-2 1.869281705426e-3 -4.984535852554e-3 -1.538092114313e-2 7.094342033470e-3 -1.028122801563e-2 3.244287186125e-3 -2.697094933020e-2 2.110565638566e-2 -1.072578593999e-2 2.665304122671e-3 1.669458664436e-3 -1.480538181438e-2 -1.210788549237e-2 -1.867603986122e-3 1.180477183946e-2 5.651371383941e-3 -1.819801871813e-3 -5.849046037986e-4 -1.153717702487e-2 4.880241878326e-3 -1.124662109157e-2 1.770091397616e-2 -1.668835986086e-2 1.349190019933e-2 4.176806411017e-3 7.731214242824e-3 6.594129506297e-3 -1.461429925527e-2 2.665282030661e-2 2.274512966189e-2 -2.394910335379e-2 -1.031746757198e-2 -1.918181594577e-2 2.084736398054e-2 -1.944976946079e-2 3.057089284476e-2 -2.336354225249e-3 3.902222786897e-3 -1.264373993594e-2 2.149685114779e-3 3.593427712447e-2 -1.329991981283e-2 -1.542222514100e-2 1.051197939896e-2 4.084800762771e-4 -1.028724957416e-4 2.897840874461e-2 -1.819075993218e-2 -9.813868033670e-3 2.728801299321e-2 2.923244755913e-3 2.111130570877e-2 1.065094803160e-3 1.524972947900e-2 
-1.792860533918e-2 -1.818007461290e-3 -2.334892846328e-2 7.318908241160e-3 6.084384304002e-3 -1.081912246442e-3 -6.904166067786e-3 6.633577214986e-3 8.681525490287e-3 -1.455877835753e-2 -2.218666023831e-2 -1.555885196648e-2 -1.439179975261e-2 -9.730836460223e-4 4.275286019496e-2 -2.474004926303e-2 3.266782377782e-2 -1.903154537071e-2 1.245336756895e-2 1.790341851866e-2 5.062991864377e-3 -2.265283439917e-2 -8.716852413771e-4 -2.241690864836e-2 7.799731752662e-3 1.409593301247e-2 3.897922029639e-2 1.837843303382e-2 -3.337428927334e-3 4.438498681910e-3 -1.940701003985e-2 -8.859937250569e-3 7.515034564043e-3 -2.203149459286e-2 -2.549058857707e-2 2.530752472477e-2 -1.729409341294e-2 -2.088079415800e-2 -2.481528540287e-2 -2.147799287355e-3 -1.711954372800e-2 2.668985600124e-2 -2.224615653289e-3 -4.357604526565e-3 -1.564695632929e-2 1.482325942818e-3 -3.022590730230e-3 3.542991470679e-3 -5.111142662845e-3 -1.545333132521e-2 4.679356720157e-3 -3.619348875072e-3 -1.057520183220e-2 -2.084484360649e-3 2.703291972236e-3 
7.538073028831e-3 1.223815583474e-2 2.091743066347e-2 -4.038494075557e-5 -7.553814950606e-3 3.300441848091e-2 6.608612006982e-3 4.452592705910e-2 5.760718687608e-3 -2.881260292395e-2 -2.977633196146e-2 2.375905377114e-2 -3.332454554058e-2 3.714916029547e-2 6.712184571553e-3 1.323475808416e-2 -5.834219021009e-3 7.753627809452e-3 -4.112465957920e-3 -4.855335021741e-3 4.050267656901e-3 3.152661089927e-2 -1.386488316900e-2 2.330724983144e-2 1.903026781267e-3 3.958267180090e-3 -5.967139129825e-3 3.314040889180e-3 -1.023548038191e-2 -1.234900158664e-2 -9.674922824773e-3 3.898514379197e-4 -1.784726054964e-2 -1.535752691648e-2 3.509852456584e-3 -7.160329988642e-3 -8.779527896672e-3 -2.124938892406e-2 -9.872648233668e-3 6.339313589853e-3 -8.511426018199e-3 7.747579005787e-3 5.482055234578e-4 -8.213473923804e-3 -6.716440289735e-3 1.308855007894e-3 -6.505102039604e-3 -3.867604329251e-3 -1.394005817921e-2 1.950318645025e-2 3.983173892512e-3 9.256269759908e-3 1.431646370104e-2 1.786330637877e-2 7.371749496739e-3 
-4.039226722868e-3 -7.308229504613e-3 1.674381843219e-2 2.014033970868e-2 -2.791151618548e-3 5.424815893122e-3 -2.224740232028e-2 2.688454023768e-3 -6.791107052968e-3 -1.743099689572e-2 1.811092909418e-2 -2.184096173549e-2 -7.204330258409e-3 1.379070944526e-2 -8.035995635565e-3 -2.786180519159e-3 -1.340913767274e-2 2.735541058824e-3 1.735404479614e-2 5.430607431117e-3 -4.233082706441e-3 -9.974391397768e-3 8.891066489173e-4 -9.996479495170e-3 1.615323797350e-2 9.340282719464e-3 -1.086771416529e-2 -2.908994540811e-2 8.275790649421e-3 -3.051013242481e-3 1.977168866897e-2 -1.368442700528e-2 2.009736574761e-2 1.907253146193e-2 1.567853712124e-2 2.893193568265e-2 1.267886562838e-2 -3.932171592781e-2 -5.557927346480e-3 -1.520091023532e-2 3.135513623539e-3 -7.508901663462e-4 1.669608070030e-2 6.176709538378e-3 6.603931970271e-3 1.080672230886e-2 2.356610970770e-2 3.630123008781e-3 3.639884850043e-3 -3.883985737801e-2 2.239375770423e-2 -7.530809405014e-3 -4.911913052991e-4 6.062403830492e-4 -5.134904877286e-4 
-1.638971410592e-3 3.514982085637e-2 -7.086828551310e-3 2.318758351755e-2 -3.890463348699e-2 -1.987701328316e-2 -5.817666782908e-3 1.094000263554e-2 1.883262409251e-2 2.133038824924e-2 1.630992239023e-2 -1.564992629921e-2 -1.795802294626e-2 2.061915488773e-2 1.214365072162e-2 2.159900923605e-2 -7.964518775562e-3 1.206505313007e-2 1.130966745204e-2 -1.526443187424e-2 1.928730223565e-2 9.916192495115e-3 8.123814155485e-3 -3.336006679171e-2 -3.050369210210e-2 -8.760463859782e-3 3.456176150620e-4 8.793114900929e-3 9.419746834815e-3 -3.221717720398e-3 -5.953948943353e-3 -1.331124729332e-2 3.724536797032e-3 -1.503447031529e-2 1.489161317976e-2 -1.780481115040e-2 -1.793016371679e-3 2.199994899584e-2 -1.215305624974e-2 -9.845454307531e-3 7.774213722566e-5 -1.675068766716e-2 -2.517114752057e-2 -5.912796429788e-3 -1.493132705106e-2 1.382633646735e-2 1.177812332258e-2 -3.509973706884e-3 1.401738033514e-3 -7.128634743737e-3 1.171401669698e-2 -1.683675037178e-2 2.763459351008e-2 -1.210453734166e-2 2.084946423078e-2 
-3.737001669796e-3 -5.368078174579e-4 -8.424085108935e-3 2.842352848672e-2 -1.207796160529e-2 1.524277312925e-2 -1.312831277599e-2 -6.744776507177e-3 -1.254208669199e-2 6.741842431665e-3 -1.689465226996e-2 -4.336900033684e-3 1.812047779160e-2 -1.755176666361e-2 8.835908946968e-3 -2.007206663892e-2 3.183542465080e-3 -8.637092959104e-3 1.769498183759e-2 -4.610345845569e-3 -2.292117698296e-3 -2.482002898040e-2 2.802728849618e-2 1.391399658000e-2 -3.789677242315e-2 1.432860174990e-2 1.918211372185e-2 -1.589341658509e-2 -3.676531496566e-4 -6.959176535401e-3 -1.488916562071e-2 -5.920092189662e-4 2.943490940695e-2 1.811894172305e-2 2.364746713511e-2 2.346905519559e-5 -2.065898212112e-2 -1.101008539168e-2 1.136731361354e-2 1.036715076212e-2 9.142535510057e-3 -9.821631883913e-3 -2.862470610994e-3 -2.807893916888e-2 1.398010211402e-2 -5.908658267452e-3 -1.176366106673e-2 2.090376059928e-3 2.027221154040e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.621261651952e-2 1.111198114262e-1 1.224095573641e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.072023782326e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.578873150584e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.072023782326e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016093041988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954139926240e-1 5.086408109958e-1 4.659721110531e-1 7.504406590391e-1 4.556898195631e-1 4.994814925604e-1 1.890577715714e-1 4.876232027280e-1 4.890822683261e-2 3.150896010570e-2 6.695617430526e-3 3.116695370999e-2 4.549342377420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022485643316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030378632783e-1 5.035695835409e-1 4.686057261261e-1 7.634810430073e-1 4.578869968648e-1 4.727178367927e-1 1.831683896947e-1 5.076368247978e-1 4.623994236692e-2 2.652727738996e-2 5.716548857627e-3 3.505249497237e-2 4.884511562605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988931989863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898038749193e-1 5.858087773524e-1 3.926441835696e-1 5.793383326317e-1 4.013226689947e-1 5.358630863493e-1 3.056138166708e-1 5.095804276617e-1 4.954107197442e-2 6.439718998708e-2 6.207970658669e-2 5.676545838873e-2 5.617339477609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033307458541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159771224528e-1 4.987777306635e-1 4.704904131866e-1 7.517590715350e-1 4.932042017151e-1 4.929948904293e-1 1.956250058819e-1 4.553760397671e-1 4.793710678384e-2 2.823123496341e-2 1.253577733850e-2 2.581127628316e-2 4.458758754096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012930693896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951895219861e-1 5.087726261206e-1 4.553421023609e-1 7.568740565876e-1 4.582755127529e-1 5.014906440867e-1 1.890448937107e-1 4.873518965511e-1 4.758593706562e-2 3.047632273006e-2 6.597343730949e-3 2.945284988449e-2 4.647698632839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996676244151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002526507413e-1 5.811312756949e-1 4.035704153812e-1 5.927437821450e-1 3.971373772759e-1 4.876489595896e-1 2.933163539098e-1 5.559945788149e-1 5.636974056731e-2 5.573588760212e-2 6.044177355574e-2 6.268557193714e-2 4.964787693607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984239599487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972200976126e-1 5.837762881491e-1 3.972762036259e-1 5.833248527890e-1 3.881211298051e-1 4.995043572756e-1 2.882159737758e-1 5.640634545282e-1 5.347417247927e-2 5.020408623151e-2 6.458439837279e-2 6.431472084895e-2 5.015986399352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017285218576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905978248270e-1 5.102983384153e-1 4.580805067829e-1 7.587344273404e-1 4.595555039593e-1 4.966501713705e-1 1.921947862895e-1 4.872023203302e-1 4.761465250143e-2 3.153116534186e-2 7.079938350131e-3 3.076725097515e-2 4.697833209201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989289992292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798356597413e-1 5.178343204212e-1 4.564177978536e-1 7.509368092590e-1 4.327740283630e-1 4.965016566065e-1 1.813661650260e-1 5.111364425712e-1 4.713799144808e-2 3.067229496708e-2 3.821847004909e-3 3.419062851220e-2 4.666435051809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998793250583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761137082128e-1 5.202831244559e-1 4.437777731309e-1 7.528823858304e-1 4.535493222978e-1 5.032306729485e-1 1.796916869868e-1 5.014842816015e-1 4.662727972351e-2 3.502345083332e-2 3.441683490707e-3 3.421700812009e-2 4.847087295089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009004687617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952919524532e-1 5.097622500932e-1 4.287554924492e-1 7.468709114995e-1 4.725674753335e-1 5.157071339308e-1 1.890225314613e-1 4.852539488109e-1 4.649753044372e-2 3.480402036290e-2 6.586303393222e-3 2.882386944882e-2 4.906126793663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975014670244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922333198563e-1 5.841113118691e-1 4.063902797792e-1 5.720111368672e-1 3.820177119859e-1 5.395046967806e-1 2.982623725255e-1 5.220567604887e-1 4.955387605713e-2 5.710281368420e-2 6.790430862746e-2 5.308175782731e-2 5.078432389580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019544818916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977386421990e-1 5.065064566739e-1 4.616476666879e-1 7.690911484171e-1 4.519305412012e-1 4.994807549285e-1 1.795410927275e-1 4.918859460400e-1 4.830925243921e-2 3.189116002701e-2 4.223016555398e-3 3.040550446243e-2 4.689363655639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019516649437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001876846893e-1 5.054110985394e-1 4.665384563667e-1 7.590604882958e-1 4.607080825552e-1 4.743567277548e-1 1.838278761369e-1 5.074712614451e-1 4.532434876753e-2 2.705299711367e-2 5.221866609252e-3 3.566123692448e-2 4.869452423891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996138737559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929526623755e-1 5.825050336832e-1 3.943926614223e-1 5.936114805379e-1 4.093287767619e-1 5.331954962340e-1 3.039859655126e-1 4.975158528617e-1 5.048971295253e-2 6.331244869883e-2 5.969872065290e-2 5.809246899923e-2 5.705745686648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033756287990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147144533965e-1 4.986189654318e-1 4.670671821894e-1 7.570037886854e-1 4.799423192361e-1 4.960343088000e-1 1.963363240044e-1 4.636989142993e-1 4.781008846125e-2 2.982981109288e-2 1.104689291116e-2 2.554147448059e-2 4.611176500156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013209607183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947109784734e-1 5.100972564673e-1 4.533244142988e-1 7.550204122455e-1 4.677934456941e-1 5.061117960513e-1 1.849553650594e-1 4.800699421134e-1 4.731129402286e-2 3.294566777404e-2 5.851026909591e-3 2.846710866091e-2 4.655089941194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993220876995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957848666525e-1 5.835013227882e-1 3.882548856197e-1 6.001672379178e-1 3.965596924366e-1 4.979117201963e-1 2.923604273785e-1 5.534717337472e-1 5.837149206036e-2 5.897593908675e-2 5.664169912645e-2 6.081335690342e-2 5.040650308131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978609006425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960456110456e-1 5.845809833986e-1 4.081927448310e-1 5.641058645015e-1 3.924363389587e-1 4.990164508291e-1 2.961451536383e-1 5.583293401332e-1 5.114934612428e-2 4.655380953904e-2 6.897638150654e-2 6.449942755685e-2 4.857755436219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012943386737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905737983696e-1 5.112062904094e-1 4.621506433235e-1 7.480721536580e-1 4.671126043066e-1 4.970273329229e-1 1.972092052320e-1 4.780110728361e-1 4.770468869824e-2 3.061104084717e-2 8.358953100922e-3 2.918467433530e-2 4.572092869768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997561747625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788081655080e-1 5.184381473680e-1 4.477278000546e-1 7.603172075165e-1 4.447392128428e-1 5.063136995706e-1 1.746783915408e-1 5.024550206778e-1 4.798224090279e-2 3.250393233346e-2 2.063575872910e-3 3.467698999126e-2 4.685736344593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999729063239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827895325457e-1 5.162940523737e-1 4.447819369132e-1 7.554017058066e-1 4.504862367955e-1 4.996021980420e-1 1.791010603667e-1 5.056289847181e-1 4.557588906590e-2 3.336104775386e-2 3.121969183809e-3 3.479582567214e-2 4.878862400136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994414182870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785973317845e-1 5.194311179252e-1 4.385308889234e-1 7.480083718998e-1 4.478218669784e-1 5.052208248531e-1 1.810053360338e-1 5.081915200924e-1 4.555049848501e-2 3.325370377387e-2 3.029030577998e-3 3.561531804080e-2 5.015837350165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015891234710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945882533374e-1 5.097545302212e-1 4.520492950007e-1 7.540650994099e-1 4.879740321448e-1 5.028651207892e-1 1.890172137434e-1 4.654894039670e-1 4.661401233335e-2 3.219238985611e-2 8.266112585097e-3 2.664708480876e-2 4.636868651290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011251056196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972809154029e-1 5.082896167845e-1 4.515592231999e-1 7.388660242268e-1 4.727436843397e-1 5.018096811582e-1 1.950647280577e-1 4.830168511642e-1 4.661079811971e-2 3.417955059090e-2 7.438881863457e-3 2.721077893720e-2 4.718032235131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024268762554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988512334804e-1 5.054146839848e-1 4.656699022335e-1 7.731743925601e-1 4.550063215515e-1 4.781249981990e-1 1.791943072502e-1 5.066629884769e-1 4.656547489648e-2 2.654131640163e-2 5.162530850830e-3 3.485200995388e-2 4.904860271524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985324714317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929046240552e-1 5.877566083000e-1 3.861965444768e-1 5.596853130863e-1 4.254578006978e-1 5.437715209132e-1 3.004387449043e-1 5.071227485079e-1 4.703878719654e-2 6.394533842054e-2 6.839602145628e-2 4.996028903827e-2 5.265037326433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974044673456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876038123263e-1 5.899533143581e-1 4.000339888511e-1 5.940788609894e-1 3.652563350452e-1 5.425650667835e-1 2.845804363189e-1 5.302314673506e-1 5.243079191806e-2 5.412163751838e-2 5.429331417002e-2 6.589509762612e-2 5.300055019989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983134391438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988477815117e-1 5.802308043749e-1 4.042267676940e-1 5.854563676538e-1 3.987751678999e-1 5.337986078711e-1 2.959572891600e-1 5.079517867555e-1 5.009313908800e-2 5.717304195115e-2 6.433338376510e-2 5.459137274030e-2 5.169888097259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991455824777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955528176924e-1 5.809193376593e-1 3.982662430659e-1 5.876687153844e-1 4.067637408458e-1 5.319109561227e-1 3.014686102098e-1 5.042468652477e-1 5.025934947927e-2 6.440121341298e-2 6.078477664914e-2 5.450431933179e-2 5.470887967613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033158273335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158963875632e-1 4.971895741853e-1 4.644994329555e-1 7.798821445092e-1 4.632391045197e-1 4.762967933007e-1 1.738668222270e-1 5.022118540775e-1 4.701521141900e-2 2.676062768302e-2 5.933422978748e-3 3.202003078842e-2 4.834686712766e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999948859209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762034957266e-1 5.175550599175e-1 4.476955344447e-1 7.540708086220e-1 4.458850727053e-1 4.971402949905e-1 1.831201615105e-1 5.093264523503e-1 4.633158525119e-2 3.392054647780e-2 2.579421703051e-3 3.784589233113e-2 4.827453317889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994403017337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792979177411e-1 5.174785533287e-1 4.574652598291e-1 7.466860643282e-1 4.369240853749e-1 4.940804896042e-1 1.853713410075e-1 5.108761570461e-1 4.692881119870e-2 3.205518183707e-2 4.326692547506e-3 3.598513963288e-2 4.692732386115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012087259871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933151149868e-1 5.097262770617e-1 4.407359844941e-1 7.560088330754e-1 4.705875068330e-1 5.153908424086e-1 1.848232829195e-1 4.780631491070e-1 4.959120054044e-2 3.497463132004e-2 5.342062983324e-3 2.773646375262e-2 4.579191038861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010015319028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977065329808e-1 5.079862089223e-1 4.422263929865e-1 7.599389213186e-1 4.626126730518e-1 5.149285456248e-1 1.794763100750e-1 4.827930339296e-1 4.985709536209e-2 3.361443940035e-2 4.714856693427e-3 2.866431134968e-2 4.549599733268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972973155329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907613067976e-1 5.864033659389e-1 4.041879978266e-1 5.741250063371e-1 3.837476891489e-1 5.365880641074e-1 2.961828964229e-1 5.238668236498e-1 5.057884312851e-2 5.645523398713e-2 6.432612488081e-2 5.496331896100e-2 5.078648414197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995473301008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814681411958e-1 5.156477969211e-1 4.623851620640e-1 7.500953499644e-1 4.466169985943e-1 4.915232827668e-1 1.881311670538e-1 4.945822039412e-1 4.802353499161e-2 3.396328847819e-2 5.115031465053e-3 3.265104374125e-2 4.527029983021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997277423147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836794251826e-1 5.148711761354e-1 4.509654141909e-1 7.585338907543e-1 4.549497051660e-1 4.919445364276e-1 1.812455668243e-1 4.984375209185e-1 4.629660494400e-2 3.148683872262e-2 4.588617699287e-3 3.357111727485e-2 4.670700890659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000465553084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800216553485e-1 5.178188847298e-1 4.501895223516e-1 7.603735470010e-1 4.589555429392e-1 4.967588276852e-1 1.759769238365e-1 4.957375949837e-1 4.624150270410e-2 3.403865609974e-2 2.800316806217e-3 3.371514552221e-2 4.783743307632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996315712642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832036292520e-1 5.165294825950e-1 4.555946208260e-1 7.633515595663e-1 4.444641416643e-1 4.958912399466e-1 1.723460754803e-1 5.010710387543e-1 4.758259509246e-2 3.495128845040e-2 1.965055505985e-3 3.279289378720e-2 4.657209172110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000529311150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830784909489e-1 5.146508757348e-1 4.526614087860e-1 7.644848729823e-1 4.473160347293e-1 4.922935197044e-1 1.767550083633e-1 5.044386357154e-1 4.591630805758e-2 3.419378330461e-2 3.448832172540e-3 3.358535819595e-2 4.770618245457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998267118149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876632346662e-1 5.136027816565e-1 4.521379077409e-1 7.653163106839e-1 4.536428951644e-1 5.027604115656e-1 1.681299300555e-1 4.915999852572e-1 4.841073653791e-2 3.497941525281e-2 2.866281314082e-3 3.214525214294e-2 4.501197611133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000850886107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876275019106e-1 5.132161921242e-1 4.488817248041e-1 7.708755097621e-1 4.556294697724e-1 5.039581569713e-1 1.680081426305e-1 4.898299346562e-1 4.838332825285e-2 3.542925579066e-2 2.073392254389e-3 3.171671361228e-2 4.522156356498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992028532158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804749055090e-1 5.168024529207e-1 4.517789371538e-1 7.461894999863e-1 4.468806067511e-1 5.021604310135e-1 1.888416468412e-1 4.938287566789e-1 4.881507252515e-2 3.557049290096e-2 3.680829149946e-3 3.149193299581e-2 4.551296773186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012999686931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925976587680e-1 5.097230770845e-1 4.817028521449e-1 7.408140162294e-1 4.409431463192e-1 4.629634255248e-1 2.001465326453e-1 5.221662908798e-1 4.539197880384e-2 2.462247023320e-2 8.214761993307e-3 3.575273577844e-2 4.796074052659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999739405281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785283282938e-1 5.178440459236e-1 4.454877668246e-1 7.601585154533e-1 4.459743209087e-1 5.027637180346e-1 1.762693687268e-1 5.062107227070e-1 4.725255833702e-2 3.346443098328e-2 2.348175844195e-3 3.588645124290e-2 4.755100200123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993076961448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805747083758e-1 5.184913059546e-1 4.476555317872e-1 7.458842822866e-1 4.481192020974e-1 4.995807048815e-1 1.837479021402e-1 5.047183500900e-1 4.702943483004e-2 3.294624998875e-2 4.253745650262e-3 3.277539174756e-2 4.730015161795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014537752110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991372365977e-1 5.056982321123e-1 4.953198528260e-1 7.353327570767e-1 4.479177041580e-1 4.511007759714e-1 2.039477530621e-1 5.147720206097e-1 4.492779216061e-2 2.440050859235e-2 9.882050570110e-3 3.498449460706e-2 4.711657376659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994757465689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765839123622e-1 5.187687329983e-1 4.491561943378e-1 7.426877935735e-1 4.424210619262e-1 5.047787767842e-1 1.915261879134e-1 5.018853524498e-1 4.846681575527e-2 3.536494880684e-2 4.583165338318e-3 3.269825302155e-2 4.583627042134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992086194963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761177058620e-1 5.214065217606e-1 4.407970458274e-1 7.500297026591e-1 4.427431811492e-1 5.058508917285e-1 1.782818887809e-1 5.117871489259e-1 4.770397200814e-2 3.280218632825e-2 2.616039685103e-3 3.385407495391e-2 4.809583529412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998309110151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749300804185e-1 5.205489860336e-1 4.496009142589e-1 7.510436739060e-1 4.383492704511e-1 5.007610278745e-1 1.796711016852e-1 5.141653913883e-1 4.730374398507e-2 3.248898188262e-2 2.608610875156e-3 3.869752644596e-2 4.813980094644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024794815519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060527191088e-1 5.003005004376e-1 4.832429188890e-1 7.686224071267e-1 4.520594036984e-1 4.611084271509e-1 1.834128311033e-1 5.078842869834e-1 4.557216326298e-2 2.574076425776e-2 7.839926981870e-3 3.549362672280e-2 4.746483979576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996342287050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790302172916e-1 5.181147300952e-1 4.490933756359e-1 7.582028694702e-1 4.461585247397e-1 5.001273997622e-1 1.789842600681e-1 5.034306502723e-1 4.681718163643e-2 3.396865012200e-2 2.552540392604e-3 3.244355991090e-2 4.741832765270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995638329056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831008358586e-1 5.162808994090e-1 4.477997547362e-1 7.592157233396e-1 4.489438010842e-1 5.021069704468e-1 1.763537997732e-1 4.995806895484e-1 4.766280627945e-2 3.359408920691e-2 3.146881322306e-3 3.138124688866e-2 4.647083116268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003116470914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838420375018e-1 5.151634643797e-1 4.545660364518e-1 7.523185079279e-1 4.468642382172e-1 4.991507966626e-1 1.792901668162e-1 5.035567580283e-1 4.823517942484e-2 3.307107132701e-2 3.599023892437e-3 3.691135736055e-2 4.654783292329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021910204710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030717645868e-1 5.035571961856e-1 4.929339939948e-1 7.519924072166e-1 4.537417095958e-1 4.536641977200e-1 1.935928606715e-1 5.088553379764e-1 4.481989404002e-2 2.411840688508e-2 8.986034365678e-3 3.529689438751e-2 4.727950708413e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995229863752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816429173174e-1 5.165209044683e-1 4.515106268613e-1 7.539809160013e-1 4.460267799187e-1 5.021348622368e-1 1.800524576490e-1 4.989211139878e-1 4.816292439432e-2 3.472886016912e-2 3.431419536737e-3 3.197874992421e-2 4.613733128657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995577808984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836622154969e-1 5.166009567628e-1 4.499973322412e-1 7.641569728051e-1 4.529701384232e-1 4.976461870909e-1 1.697021294639e-1 4.994651215289e-1 4.672764882777e-2 3.276310105700e-2 2.140674859727e-3 3.234404032989e-2 4.740129009675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992977107967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789614347155e-1 5.187279119381e-1 4.506944026063e-1 7.523896579783e-1 4.488009559188e-1 4.954597880513e-1 1.810383919678e-1 5.029271232642e-1 4.735339789824e-2 3.227304965523e-2 3.914301264871e-3 3.377451770921e-2 4.666217499949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996096416554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802111921966e-1 5.168192465907e-1 4.665417852958e-1 7.459982921391e-1 4.468884487210e-1 4.856693986016e-1 1.915956805326e-1 4.961160766517e-1 4.774787941007e-2 3.380132566168e-2 6.180569344560e-3 3.332625901940e-2 4.520026238896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011507718315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932530007567e-1 5.091488725630e-1 4.781504795204e-1 7.514369903502e-1 4.497268224063e-1 4.635222950354e-1 1.922863095113e-1 5.132840419940e-1 4.502529114863e-2 2.572926349730e-2 7.892804003194e-3 3.414785656249e-2 4.790369096618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995969961770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810783055437e-1 5.171250136749e-1 4.463549698173e-1 7.498389057520e-1 4.533975249260e-1 5.050011334767e-1 1.816688437700e-1 4.966054912969e-1 4.768817410990e-2 3.433842423579e-2 3.893246004345e-3 3.304284183999e-2 4.593708732218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997509241288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812371475677e-1 5.172297840607e-1 4.479990433756e-1 7.687755429750e-1 4.508536017939e-1 5.028556885836e-1 1.695620270248e-1 4.969522554605e-1 4.837211164836e-2 3.365459091202e-2 1.982337885830e-3 3.178198603435e-2 4.625312396565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001548698469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766817859224e-1 5.195666727315e-1 4.551202997750e-1 7.564788159502e-1 4.501569439728e-1 4.911638616499e-1 1.826788171997e-1 5.024891745432e-1 4.610379783864e-2 3.551452468724e-2 3.773738210110e-3 3.399581054549e-2 4.782445544307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003663902195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843965210167e-1 5.147486502775e-1 4.530248008119e-1 7.572229394359e-1 4.547469352466e-1 4.923488644191e-1 1.791092859777e-1 5.012657443971e-1 4.621773694584e-2 3.293015193601e-2 3.843807649906e-3 3.631349805858e-2 4.749496602196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995118644747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774171447415e-1 5.187832910633e-1 4.449160626801e-1 7.504342581303e-1 4.394252628984e-1 5.074198429672e-1 1.819308076242e-1 5.072883812284e-1 4.822803883584e-2 3.411035991422e-2 3.005445110382e-3 3.548531496224e-2 4.667443459091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016841259369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973648853186e-1 5.075911257011e-1 4.393718511996e-1 7.613429145608e-1 4.710326021366e-1 5.127309994739e-1 1.847726310829e-1 4.804348257918e-1 4.831994180309e-2 3.424747859888e-2 5.434026122064e-3 2.698173021083e-2 4.721624736886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985687403208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900620631427e-1 5.868382132996e-1 3.875831981780e-1 5.851486346681e-1 3.887210842871e-1 5.493324609113e-1 2.942714644315e-1 5.203415722171e-1 5.191079378715e-2 5.971325820140e-2 6.088806644236e-2 5.710169037230e-2 5.377490326982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018457916608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941248893117e-1 5.086872662471e-1 4.884087349781e-1 7.448439505524e-1 4.501746673346e-1 4.579705664896e-1 1.987880731497e-1 5.110781170850e-1 4.509770853274e-2 2.430158482043e-2 8.833287742303e-3 3.862456001479e-2 4.752451034963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013752804391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901260349354e-1 5.132522757698e-1 4.702976779983e-1 7.666053621698e-1 4.346582802754e-1 4.755420850499e-1 1.718661393725e-1 5.260576324468e-1 4.696978009631e-2 2.603821065108e-2 4.010166634973e-3 3.870987464469e-2 4.961928434591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978687240281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946346797059e-1 5.862270753825e-1 3.781698640877e-1 5.804399624354e-1 3.958043347869e-1 5.504007268129e-1 2.919090799502e-1 5.208655670123e-1 5.024001664844e-2 6.114150743045e-2 6.397578268266e-2 5.153436291920e-2 5.334428042617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015903145040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958802301359e-1 5.076566249807e-1 4.455101835326e-1 7.566753343445e-1 4.792090486833e-1 5.063212355984e-1 1.908256794381e-1 4.735184596316e-1 4.669510091378e-2 3.387951633130e-2 6.950362693902e-3 2.594431616799e-2 4.683705258819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011931410267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931661291825e-1 5.088916760746e-1 4.622328494576e-1 7.600298818324e-1 4.594621408881e-1 4.959144994689e-1 1.874910318562e-1 4.836110368238e-1 4.827820709762e-2 3.081440023340e-2 7.679422921552e-3 2.874991431051e-2 4.561022012003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995241567025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782971376945e-1 5.189423769690e-1 4.410390947867e-1 7.520780200530e-1 4.535814759877e-1 5.026819774710e-1 1.777582589366e-1 5.057361997023e-1 4.592719261808e-2 3.302166932127e-2 2.931639347922e-3 3.412786463072e-2 4.911865950572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995687105308e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800448278786e-1 5.174767190092e-1 4.408269430881e-1 7.533472722022e-1 4.606954605091e-1 5.025276172522e-1 1.794045270854e-1 4.980842818133e-1 4.552204940762e-2 3.331307173302e-2 3.955432853049e-3 3.228996448837e-2 4.819893798759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014865866467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002013609025e-1 5.071221986540e-1 4.609805962355e-1 7.516304666518e-1 4.616596853141e-1 5.088096669432e-1 1.845175825337e-1 4.774203259892e-1 4.972770139764e-2 3.523499178790e-2 5.552805663097e-3 2.719529554955e-2 4.481318884464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039409802469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110411205865e-1 5.040113568108e-1 4.809011240702e-1 7.609484614350e-1 5.003316627045e-1 4.873429721266e-1 1.864208476682e-1 4.481793206989e-1 4.826319558524e-2 2.892933249700e-2 1.310017257169e-2 2.439825650358e-2 4.554197921089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975114059153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976578376973e-1 5.870110674564e-1 4.197357290894e-1 5.489388895100e-1 3.971274007160e-1 5.051153375940e-1 2.890455786162e-1 5.545909269758e-1 4.968682066364e-2 4.251331766297e-2 7.181154735503e-2 6.420139675073e-2 4.767820906569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997242140672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974156158233e-1 5.828502386014e-1 3.755880285148e-1 6.091478200759e-1 4.067790735253e-1 5.113296816933e-1 2.881270126450e-1 5.406012957681e-1 6.124116378079e-2 6.651536710143e-2 5.002322446114e-2 5.756442729784e-2 5.005919138399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023900513413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015404434823e-1 5.057291475103e-1 4.600006367578e-1 7.609253947265e-1 4.548987014674e-1 5.066165552559e-1 1.775829706976e-1 4.918069610270e-1 4.949012952571e-2 3.460796176849e-2 3.237464017751e-3 3.003535141928e-2 4.742879575694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992071693038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012553772027e-1 5.795369796334e-1 4.100118350009e-1 5.947571238069e-1 3.761263696281e-1 5.312777156504e-1 2.976572982745e-1 5.221007962321e-1 5.284759502359e-2 5.455773688345e-2 5.768796283470e-2 6.052817390945e-2 5.372672895793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980458115259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912605181899e-1 5.870162381235e-1 3.818587628499e-1 5.556474127825e-1 4.244314266386e-1 5.427589717164e-1 3.057420384552e-1 5.068563545806e-1 4.654544701373e-2 6.512089526292e-2 6.866246350271e-2 5.060434263071e-2 5.395324351222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019942557061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011544366328e-1 5.049077120167e-1 4.618292768327e-1 7.698896575644e-1 4.531443629597e-1 4.798658181363e-1 1.769284463387e-1 5.096604769941e-1 4.635640254047e-2 2.705886447846e-2 4.746302442813e-3 3.525956406576e-2 4.914123605819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994938289648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793857092321e-1 5.169827772019e-1 4.568925429569e-1 7.537424096576e-1 4.412942467145e-1 4.949449618536e-1 1.804568723961e-1 5.065015671752e-1 4.749883553251e-2 3.067023677973e-2 3.548039621506e-3 3.648955266815e-2 4.653053785828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977012490166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889987999196e-1 5.897362359351e-1 3.918351265677e-1 5.526247771242e-1 4.195917588540e-1 5.454187947215e-1 2.953468741658e-1 5.158552157247e-1 4.683742034824e-2 5.977107610809e-2 6.959300235432e-2 4.929636994548e-2 5.210703839735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998563196150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019603961480e-1 5.789303943730e-1 3.966575419922e-1 6.040736041962e-1 3.959784096537e-1 5.340289030479e-1 2.918767697309e-1 5.125678425213e-1 5.220661652704e-2 5.915131648632e-2 5.546341180846e-2 5.931753283174e-2 5.635045683296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019061801197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019938378414e-1 5.035985781912e-1 4.888635583228e-1 7.573664997320e-1 4.509802761563e-1 4.542990767006e-1 1.884719962121e-1 5.129309948242e-1 4.537075376948e-2 2.517113543880e-2 7.066077459780e-3 3.517532316345e-2 4.777369338527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995250395581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854743665535e-1 5.152924702522e-1 4.528123513683e-1 7.527693148049e-1 4.496187098388e-1 4.943260454680e-1 1.791167693037e-1 5.032121950053e-1 4.664335489872e-2 3.166644535824e-2 3.848633261641e-3 3.354526338586e-2 4.692447608216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974681308616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859314650593e-1 5.918253104581e-1 4.039596360265e-1 5.569812961062e-1 3.933558221441e-1 5.392622046439e-1 2.984296343802e-1 5.264975183131e-1 4.834515855733e-2 5.724987481603e-2 6.860398384496e-2 5.340813796786e-2 5.083126629873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027251463302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024014298559e-1 5.080494644382e-1 4.331287226750e-1 7.729367769558e-1 5.061876431474e-1 5.204341814697e-1 1.729044658352e-1 4.512836697970e-1 4.895879437646e-2 3.221333068551e-2 9.206010088058e-3 2.315259276050e-2 4.639438121707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995362755358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784830233385e-1 5.176544743519e-1 4.561387737896e-1 7.465467487048e-1 4.398114708446e-1 5.062675412778e-1 1.852585816746e-1 4.987163110384e-1 4.986530725823e-2 3.600108709528e-2 2.995082153913e-3 3.232998311626e-2 4.529437071409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989969981055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779105057648e-1 5.187879748058e-1 4.486198311356e-1 7.515644399688e-1 4.432664760456e-1 5.032375037631e-1 1.778859433370e-1 5.053570523414e-1 4.755048316705e-2 3.302224818730e-2 3.118393514733e-3 3.320273645657e-2 4.644639256727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035280315238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191827139666e-1 4.964415966457e-1 4.788010351848e-1 7.455855656417e-1 4.847766850005e-1 4.830968293655e-1 2.046424644504e-1 4.634474551602e-1 4.765708613025e-2 2.572721958958e-2 1.389780294579e-2 2.763143937044e-2 4.439242178607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985231159128e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832641617408e-1 5.880350646274e-1 3.887387809363e-1 5.875342448666e-1 3.954178486619e-1 5.369365233696e-1 3.025018668015e-1 5.142029091744e-1 5.069260497210e-2 6.296142355163e-2 5.780370839820e-2 5.928057163346e-2 5.786145039365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021721104193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041799668372e-1 5.036293455756e-1 4.717341541482e-1 7.626172702321e-1 4.585871598855e-1 4.701817444626e-1 1.828757027179e-1 5.058580778670e-1 4.591093837581e-2 2.686847732416e-2 5.506552819216e-3 3.508084109695e-2 4.869087285039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017054544120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985815402792e-1 5.055304893118e-1 4.676554631811e-1 7.529947995364e-1 4.474963464467e-1 4.922950552824e-1 1.941280873057e-1 4.962287056102e-1 4.792892217680e-2 3.051472945120e-2 6.458783064537e-3 3.144451053651e-2 4.579711193684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011262320344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918398534146e-1 5.094969063059e-1 4.610848154682e-1 7.513311967608e-1 4.493032109578e-1 4.932631680528e-1 1.974354396830e-1 4.940364261324e-1 4.790526520790e-2 3.048726188117e-2 7.826917015325e-3 3.122438220679e-2 4.602747725694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992821335879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995745715099e-1 5.791259378656e-1 4.072032095874e-1 5.804294131892e-1 3.991408404168e-1 4.722000560501e-1 3.026768771216e-1 5.649290054070e-1 5.283133214620e-2 4.803802603821e-2 6.849689747934e-2 6.690515167938e-2 5.127001738790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996103381634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058166931118e-1 5.763536227014e-1 3.952669319367e-1 6.061048699859e-1 4.078411386193e-1 4.732975284144e-1 2.938058267437e-1 5.528331192128e-1 5.640823213222e-2 5.507976416612e-2 5.944102127454e-2 6.268872982335e-2 5.116590351151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008601845145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929600871733e-1 5.091694325441e-1 4.585401191208e-1 7.517576727507e-1 4.469483060313e-1 4.978657325722e-1 1.946912235572e-1 4.927628087683e-1 4.839185148018e-2 3.254314981602e-2 6.283753916576e-3 3.095491106304e-2 4.573279635117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014343791215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882393406123e-1 5.135347780226e-1 4.691712111132e-1 7.551294271911e-1 4.444845360508e-1 4.771618761641e-1 1.844228773093e-1 5.200554157188e-1 4.592851229204e-2 2.593232311763e-2 5.436756914715e-3 3.583018239340e-2 4.901655431522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998433412447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763322998018e-1 5.200316983196e-1 4.326987811024e-1 7.549926983643e-1 4.491263396773e-1 5.108579920598e-1 1.805049431346e-1 5.062502506836e-1 4.716074657352e-2 3.394372490122e-2 2.986335299395e-3 3.503401759497e-2 4.851358493421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995183390765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768548859436e-1 5.198323876773e-1 4.485189154099e-1 7.529636073344e-1 4.437737448330e-1 4.981360404612e-1 1.806210188897e-1 5.076340031820e-1 4.649128580485e-2 3.357262458251e-2 3.594434338171e-3 3.475424635975e-2 4.843619594901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017244799368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975921279595e-1 5.066570931803e-1 4.658504383153e-1 7.630867992464e-1 4.470933513435e-1 4.793224391739e-1 1.819000222350e-1 5.142400680982e-1 4.603931934074e-2 2.665978428239e-2 5.243959543773e-3 3.489265020434e-2 4.866674644511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994445534578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775077775457e-1 5.196814966826e-1 4.466738198380e-1 7.531152873613e-1 4.437892962143e-1 5.067694303483e-1 1.775881275462e-1 5.044370972590e-1 4.824174762384e-2 3.404005753074e-2 2.445445907249e-3 3.333812493267e-2 4.681782578820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993300112053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765724005110e-1 5.194993134312e-1 4.458020547125e-1 7.514546437526e-1 4.387773530104e-1 5.035544639317e-1 1.800591762591e-1 5.126004436487e-1 4.752318225850e-2 3.331530481975e-2 2.753044052503e-3 3.389122795323e-2 4.749750371206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997885469474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789663069981e-1 5.175906305109e-1 4.486714938761e-1 7.614549851733e-1 4.452075713718e-1 5.013507330596e-1 1.751488471230e-1 5.050499260154e-1 4.690815973538e-2 3.310288211034e-2 2.357980977799e-3 3.469290235355e-2 4.738305016850e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997300603753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813116754513e-1 5.171129585623e-1 4.452371335299e-1 7.619547877309e-1 4.432016162379e-1 5.060115499546e-1 1.709835966404e-1 5.080144110042e-1 4.680786328077e-2 3.271452706168e-2 1.697215202849e-3 3.431025537266e-2 4.794301372374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020472962622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993943172545e-1 5.055116099409e-1 4.668826196932e-1 7.600446845451e-1 4.609335717959e-1 5.011069507584e-1 1.827249970796e-1 4.799035184648e-1 4.950456199659e-2 3.501602763405e-2 5.801137308939e-3 2.829476002920e-2 4.535420612081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993573226749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771119490566e-1 5.183947226646e-1 4.359903225211e-1 7.515936660646e-1 4.569720877150e-1 5.119790217603e-1 1.819911522733e-1 4.950298347578e-1 4.703242360029e-2 3.593875705464e-2 3.402316524109e-3 3.094796308736e-2 4.718900966964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017690808273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998712018367e-1 5.053413822692e-1 4.537289612601e-1 7.499221533684e-1 4.844933152610e-1 5.063300567913e-1 1.920243530863e-1 4.649247985082e-1 4.748436041599e-2 3.310047412496e-2 7.451799883232e-3 2.729648405254e-2 4.572146741516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996094245473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013475500545e-1 5.802595916834e-1 3.871317951714e-1 6.090095090567e-1 3.960696796777e-1 5.104745020571e-1 2.919271525940e-1 5.387218108710e-1 6.071917889651e-2 6.529737571127e-2 5.179391455440e-2 5.311012614711e-2 5.023205899810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014755693117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952444941525e-1 5.097545085953e-1 4.623335700961e-1 7.507381437697e-1 4.638219428283e-1 5.017360395244e-1 1.866412156199e-1 4.824857276643e-1 4.789387643255e-2 3.376531057884e-2 6.509013855299e-3 2.730475898141e-2 4.652709101879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984862239261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931820769326e-1 5.840426013096e-1 4.070861878527e-1 5.778818197597e-1 3.976138244074e-1 5.047588455708e-1 2.918515838053e-1 5.482974388866e-1 5.455151838622e-2 5.380687035228e-2 6.258732664913e-2 6.213700157629e-2 4.706514377248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995472239777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056762165753e-1 5.778987174246e-1 4.135752083684e-1 5.911881603659e-1 3.955324199210e-1 5.034796504042e-1 2.912783070920e-1 5.386162796077e-1 5.569794138047e-2 5.687189500650e-2 6.065489856548e-2 5.733302152731e-2 4.766952353793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018247972290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012225493078e-1 5.038609276683e-1 4.612063227997e-1 7.504605195632e-1 4.862594015986e-1 4.982959388973e-1 1.939203890991e-1 4.627168157936e-1 4.701904949839e-2 3.164101406046e-2 8.548226197971e-3 2.773299671398e-2 4.536382109173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993624259588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835336360557e-1 5.162583950266e-1 4.504702161707e-1 7.571227487088e-1 4.441467854315e-1 5.008203559131e-1 1.743541799599e-1 5.063947467327e-1 4.715595080492e-2 3.121534342430e-2 2.783819552113e-3 3.229513661888e-2 4.707294518851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993685084379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799147423279e-1 5.175514856243e-1 4.383657223650e-1 7.531886097371e-1 4.515647715624e-1 5.059044326404e-1 1.804843298727e-1 5.032401356124e-1 4.599419169703e-2 3.281055176990e-2 3.242363924930e-3 3.289454543683e-2 4.852920180779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994755862146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814371700273e-1 5.178100918019e-1 4.421551511140e-1 7.529297392318e-1 4.544402009052e-1 5.027626683382e-1 1.772978203626e-1 5.021759154011e-1 4.577157893948e-2 3.313475405218e-2 3.192691697404e-3 3.283210192446e-2 4.881597835073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994598043534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797488346371e-1 5.177968441008e-1 4.492316392230e-1 7.556477052237e-1 4.447454636509e-1 5.056179198010e-1 1.765944917805e-1 5.010323947401e-1 4.816015036212e-2 3.366094313828e-2 2.684825108545e-3 3.321323306171e-2 4.646359870619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994342907313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836544160338e-1 5.159759578003e-1 4.501559792126e-1 7.606342338965e-1 4.456671807897e-1 4.975264754455e-1 1.726423604489e-1 5.068646561513e-1 4.655180097199e-2 3.197727234550e-2 2.371874619472e-3 3.264967779155e-2 4.767102180621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995523126971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819621713929e-1 5.168069558063e-1 4.449424446905e-1 7.601477675150e-1 4.495736831118e-1 5.065931275806e-1 1.722662146081e-1 5.023189600845e-1 4.751536254116e-2 3.230756170485e-2 1.881906684839e-3 3.207526321982e-2 4.713170803044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994686196847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807703392883e-1 5.168851004599e-1 4.488154742964e-1 7.575009831295e-1 4.465604046748e-1 5.026092164694e-1 1.764985341361e-1 5.016876690542e-1 4.771477451227e-2 3.293818191302e-2 2.393190106763e-3 3.363854185484e-2 4.667378695141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018717849228e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988820726236e-1 5.074561854647e-1 4.782643345886e-1 7.584807206855e-1 4.506220104128e-1 4.671406341209e-1 1.823343403254e-1 5.137169975842e-1 4.545553710300e-2 2.540280742595e-2 5.381199165088e-3 3.654656354047e-2 4.903444618726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997015323133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781430500130e-1 5.186246279891e-1 4.453635615830e-1 7.540004484239e-1 4.480449899286e-1 5.061838598134e-1 1.789315331135e-1 5.031152946267e-1 4.812204243950e-2 3.346317718708e-2 2.696828359881e-3 3.377158589779e-2 4.655432375755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995561617144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813903712051e-1 5.167759282883e-1 4.496805490518e-1 7.592180067607e-1 4.434390642995e-1 5.026769993084e-1 1.750729832668e-1 5.034907532830e-1 4.803233290179e-2 3.378060846182e-2 2.369155757117e-3 3.305105820268e-2 4.658380635669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019579355181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987493788000e-1 5.071328763906e-1 4.497247830035e-1 7.606532615287e-1 4.810185893552e-1 5.028854445181e-1 1.825440064165e-1 4.753327195944e-1 4.747363312417e-2 3.364172618050e-2 5.599257160996e-3 2.779367478545e-2 4.703000432334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993473662971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975650441170e-1 5.839637764120e-1 3.915523968620e-1 5.875090557603e-1 4.071936506153e-1 5.386761695229e-1 2.910137503391e-1 5.123481021241e-1 4.940920510982e-2 6.247394715556e-2 6.027891335762e-2 5.674662031598e-2 5.474303127961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996695062412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764473234302e-1 5.190634170278e-1 4.495667341881e-1 7.573191492145e-1 4.433401106377e-1 4.994040659877e-1 1.803009531640e-1 5.052485994329e-1 4.754361451829e-2 3.380597405920e-2 2.535207052985e-3 3.508683381701e-2 4.703307988154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008544607950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882390987236e-1 5.139996257624e-1 4.688716023843e-1 7.579868002828e-1 4.420394968984e-1 4.724946887647e-1 1.812289943044e-1 5.220071524114e-1 4.595631119304e-2 2.568843509338e-2 5.377705276135e-3 3.535731842775e-2 4.929737842796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973627739988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933387009444e-1 5.880630578619e-1 3.934959795094e-1 5.807320824964e-1 3.856269979448e-1 5.475025462092e-1 2.806386216429e-1 5.266474436372e-1 5.035895787277e-2 5.674328783822e-2 6.158895563240e-2 5.718719133751e-2 5.170391706137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036373856195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150615216027e-1 4.982423096625e-1 4.731554078252e-1 7.722080178348e-1 4.710564069953e-1 4.716994311902e-1 1.792401200339e-1 4.955839592971e-1 4.630045612132e-2 2.695741494108e-2 8.728221261668e-3 2.956336853293e-2 4.857722089624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020816716944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955747666804e-1 5.087583174974e-1 4.475250634790e-1 7.696275523714e-1 4.675186573846e-1 5.010503482822e-1 1.744423242994e-1 4.907351377075e-1 4.734061811000e-2 3.621938555419e-2 4.671775725938e-3 2.944385692485e-2 4.790891292705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005965669760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829736276280e-1 5.139583393210e-1 4.437734633180e-1 7.737672891080e-1 4.532116000091e-1 5.003892228895e-1 1.718460909669e-1 5.001005272137e-1 4.664586340534e-2 3.438594320217e-2 1.610524103680e-3 3.561585245410e-2 4.768732614076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000006252881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794024327370e-1 5.166261600221e-1 4.475531938537e-1 7.534851084172e-1 4.545592393780e-1 4.986596806937e-1 1.822413230637e-1 4.995380670550e-1 4.667674042781e-2 3.515609988121e-2 2.836551966515e-3 3.580004408292e-2 4.747161130167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992792119015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780244599294e-1 5.193799634066e-1 4.464085848703e-1 7.515880454321e-1 4.441474123661e-1 5.081735758904e-1 1.790787703855e-1 5.003666880259e-1 4.911887834477e-2 3.378105993359e-2 2.477360228632e-3 3.413959910148e-2 4.610772110047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984910749110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899924115063e-1 5.867079097832e-1 3.848670684069e-1 5.887779566685e-1 3.949342609205e-1 5.467692136469e-1 2.901827224364e-1 5.200212887519e-1 5.013072323958e-2 6.210625027037e-2 6.012909275015e-2 5.544673734257e-2 5.484511338706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980111904030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952379527372e-1 5.854409386949e-1 3.951029649071e-1 5.820048550830e-1 3.913403523125e-1 5.434860589005e-1 2.882570680140e-1 5.200212517267e-1 5.058768669749e-2 5.774685999835e-2 6.301903296730e-2 5.623256602356e-2 5.163431596782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014246571750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933855477253e-1 5.107635227787e-1 4.764563697940e-1 7.592066805278e-1 4.467517421271e-1 4.657982548760e-1 1.829499952091e-1 5.180100877795e-1 4.584703851984e-2 2.520454541325e-2 5.883697640093e-3 3.524938179117e-2 4.873970756779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996546549980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804874496203e-1 5.172392468245e-1 4.478110011713e-1 7.558091018223e-1 4.477841915412e-1 5.031292440579e-1 1.777954180543e-1 5.027064361251e-1 4.780707055168e-2 3.313522033533e-2 2.481460270689e-3 3.370662462848e-2 4.665408497683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997230639045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791626866383e-1 5.186268479956e-1 4.412872719369e-1 7.569022496270e-1 4.446857818912e-1 5.080124617835e-1 1.760780874024e-1 5.086184956924e-1 4.718279637681e-2 3.293583191593e-2 2.035506807092e-3 3.334242497902e-2 4.836019599895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011529586289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920397666055e-1 5.106580030760e-1 4.434619091392e-1 7.532189455813e-1 4.747840345897e-1 5.105298912886e-1 1.849753347099e-1 4.807846844352e-1 4.765830309186e-2 3.320527068612e-2 5.737599656681e-3 2.764811007552e-2 4.682773335304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995124063555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798678950269e-1 5.179534226701e-1 4.499428501200e-1 7.549135846144e-1 4.412740697327e-1 5.064150098672e-1 1.766079433079e-1 5.038302689161e-1 4.838639214664e-2 3.346434258603e-2 2.627342766907e-3 3.335442519032e-2 4.648651660932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994185338232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836101111320e-1 5.168286873621e-1 4.420362577174e-1 7.502252248854e-1 4.566045329454e-1 5.013501702313e-1 1.799186239008e-1 5.004024449524e-1 4.543484276343e-2 3.289733980505e-2 3.781163005071e-3 3.250651028550e-2 4.858942924599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976382093782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936261092650e-1 5.867905850955e-1 4.305739206558e-1 5.478931567999e-1 3.871581067072e-1 4.971377349212e-1 2.968975206973e-1 5.589781659771e-1 5.007334356288e-2 4.359470306842e-2 7.249785241862e-2 6.455749589823e-2 4.660339871496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017927049294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923572949908e-1 5.123740032221e-1 4.658858234992e-1 7.558025961901e-1 4.694006994786e-1 4.965417490258e-1 1.839114215050e-1 4.800326764169e-1 4.746460320165e-2 3.226574110390e-2 7.208803787405e-3 2.778481007662e-2 4.689682679552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998537296062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775935329376e-1 5.194069056004e-1 4.463375579200e-1 7.588247818480e-1 4.447073677522e-1 5.048276107780e-1 1.758511485376e-1 5.068016540860e-1 4.768766743137e-2 3.415338044676e-2 2.171198441803e-3 3.261905759194e-2 4.755543269021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002052885742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820160403081e-1 5.151998100725e-1 4.540752476774e-1 7.609746042581e-1 4.429872521560e-1 4.991546145714e-1 1.803489527944e-1 5.029147068684e-1 4.764778549238e-2 3.403356297911e-2 3.322357234157e-3 3.315296143438e-2 4.622498989614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995476892806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787542032683e-1 5.177525971327e-1 4.429996071010e-1 7.534609540593e-1 4.538726788658e-1 5.054427445639e-1 1.806366010000e-1 4.970950798781e-1 4.733028195437e-2 3.519611205026e-2 3.307769366856e-3 3.273772442738e-2 4.689053913753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020038047861e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966242708102e-1 5.068727639373e-1 4.638535001104e-1 7.712615091806e-1 4.513093612538e-1 5.021291520625e-1 1.768558393506e-1 4.879293629384e-1 4.956343820196e-2 3.341101662888e-2 5.434883178763e-3 2.897446902800e-2 4.581848117985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002130320268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833525609720e-1 5.158627741259e-1 4.532316686512e-1 7.634113008941e-1 4.411993468421e-1 5.062645120361e-1 1.713231306877e-1 5.015767014553e-1 4.949067662504e-2 3.667654657041e-2 1.674945948516e-3 3.260419054112e-2 4.546196491874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997404207108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771182508102e-1 5.189626927795e-1 4.494814135308e-1 7.565041856728e-1 4.485877451507e-1 4.983240195766e-1 1.774463477558e-1 5.058191169304e-1 4.660757310363e-2 3.487861037834e-2 2.963882167736e-3 3.297872141409e-2 4.773164783746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016244588089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924457069342e-1 5.106079205340e-1 4.468683156990e-1 7.579080019127e-1 4.790752464773e-1 5.077249738830e-1 1.828246375760e-1 4.771782395423e-1 4.773936460144e-2 3.390917336486e-2 5.841309956981e-3 2.704280001663e-2 4.707889759045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999248298399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815512880746e-1 5.170141203467e-1 4.454212867277e-1 7.636942927735e-1 4.500417395911e-1 5.014552567944e-1 1.733575155682e-1 5.031824230318e-1 4.671428524245e-2 3.342965494110e-2 1.851090505587e-3 3.345437289708e-2 4.808097190511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997840880788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834689550189e-1 5.151589836331e-1 4.436378385052e-1 7.639861200268e-1 4.523507053241e-1 5.024227089234e-1 1.727525886812e-1 5.018674865582e-1 4.664566930651e-2 3.296275527933e-2 2.307582003460e-3 3.292818522545e-2 4.735130230277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997869327905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806912835997e-1 5.169611843728e-1 4.471871137304e-1 7.539519270241e-1 4.428013478685e-1 5.034454664231e-1 1.804960692192e-1 5.084826204149e-1 4.745643356345e-2 3.167931357345e-2 3.029685743491e-3 3.454815678394e-2 4.713872558828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988831126467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938160824765e-1 5.852668673494e-1 3.968292465150e-1 5.946713341962e-1 3.834763969735e-1 5.407319012351e-1 2.881626592265e-1 5.227245684235e-1 5.150259296171e-2 5.908215231672e-2 5.806697193565e-2 6.035610955588e-2 5.414424330098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974466052875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946915565672e-1 5.860761772981e-1 3.791108606095e-1 5.794140240495e-1 4.020258154603e-1 5.516086753881e-1 2.838137324515e-1 5.214166886513e-1 4.843645007053e-2 6.093304353467e-2 6.374368808483e-2 5.058028687725e-2 5.261505383248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014698975584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913546117678e-1 5.105097393340e-1 4.618361629612e-1 7.684760037223e-1 4.484063655520e-1 4.802675181609e-1 1.761050631134e-1 5.168010746478e-1 4.645250775068e-2 2.647965343346e-2 4.132984322232e-3 3.440225972597e-2 4.947503109212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996114768947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761656382039e-1 5.192533925373e-1 4.517598133641e-1 7.517469076036e-1 4.422326802202e-1 4.988603645291e-1 1.808983043842e-1 5.084900403979e-1 4.737898434956e-2 3.479373513127e-2 2.880064987996e-3 3.467192170028e-2 4.698292153796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022089358669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998556764978e-1 5.063908583758e-1 4.628262551088e-1 7.657174348076e-1 4.572804564102e-1 4.791327863286e-1 1.765262132394e-1 5.108592636831e-1 4.621094716770e-2 2.658686743681e-2 3.875751727026e-3 3.693616605723e-2 4.989068182888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016036564669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967968678295e-1 5.083953040078e-1 4.424692648125e-1 7.655848347827e-1 4.689958946624e-1 5.110586587782e-1 1.760976562763e-1 4.844062839404e-1 4.885223998240e-2 3.353882950721e-2 3.579706286184e-3 2.924736129376e-2 4.701366250963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997864720334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787325174762e-1 5.177100667425e-1 4.499834857605e-1 7.616923804763e-1 4.397727587244e-1 5.049626532286e-1 1.763562480971e-1 5.046914653307e-1 4.848557448898e-2 3.430641752577e-2 2.171315009048e-3 3.287103619898e-2 4.612880127493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997648855234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784351168316e-1 5.181302133849e-1 4.407157555635e-1 7.624967011395e-1 4.476040491044e-1 5.052824568774e-1 1.726233180854e-1 5.083242909932e-1 4.684304242805e-2 3.468215250150e-2 1.679898946281e-3 3.270972304329e-2 4.812213633527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983672396771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860827489407e-1 5.872763544580e-1 3.986343540665e-1 5.870349786190e-1 3.841916941957e-1 5.374928860097e-1 2.966315875491e-1 5.217852392033e-1 5.153829850871e-2 5.988185112791e-2 5.947659764405e-2 5.959244735027e-2 5.405335909798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013950521472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962613942931e-1 5.080602218226e-1 4.511738982915e-1 7.542487069247e-1 4.666910251745e-1 5.028685356219e-1 1.842372278612e-1 4.876438515686e-1 4.752514497232e-2 3.300311762377e-2 5.244645906466e-3 2.944481346164e-2 4.754793794957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992755271862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772162421632e-1 5.195367091258e-1 4.428214229962e-1 7.541878941224e-1 4.445773104499e-1 5.079419538148e-1 1.781425989652e-1 5.051211510209e-1 4.803815844853e-2 3.329249878436e-2 2.522464344488e-3 3.263090757742e-2 4.672596004934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993131381796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765578636351e-1 5.188507969741e-1 4.505625905746e-1 7.533182208857e-1 4.359988040072e-1 5.017250750573e-1 1.806370793881e-1 5.121500090327e-1 4.786622366201e-2 3.245734818450e-2 2.722977924975e-3 3.343506768190e-2 4.684932478779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017490348910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971951564746e-1 5.076177487076e-1 4.463140878414e-1 7.545023591565e-1 4.799232384061e-1 5.070815698694e-1 1.872888793317e-1 4.761946611078e-1 4.729963639474e-2 3.366502824798e-2 6.761250905350e-3 2.669550765108e-2 4.695122481579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976878586192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883745759810e-1 5.874797811133e-1 3.829242883343e-1 5.704637306830e-1 4.067759128610e-1 5.485176546925e-1 2.961334804088e-1 5.165862810084e-1 4.861758792252e-2 6.120950173917e-2 6.589417537892e-2 5.204234682231e-2 5.185926924719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014900493191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931365929406e-1 5.103807810827e-1 4.639331505869e-1 7.603206600257e-1 4.463860242539e-1 4.812465195946e-1 1.788206973370e-1 5.186282437350e-1 4.646314681986e-2 2.634058221530e-2 4.791807215761e-3 3.555455425620e-2 4.889773312717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997317217400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793371402083e-1 5.183638569056e-1 4.427967275275e-1 7.563106566266e-1 4.421916336961e-1 5.072311099271e-1 1.792212369797e-1 5.054668604579e-1 4.821173238676e-2 3.324570016162e-2 2.852082608915e-3 3.494153051337e-2 4.714694940063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993958093891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793265196269e-1 5.182362832955e-1 4.445756166660e-1 7.595851878794e-1 4.484417419317e-1 5.065183092616e-1 1.728001897642e-1 5.032180687313e-1 4.740044825074e-2 3.229518316411e-2 1.990780216863e-3 3.242965655032e-2 4.714010855280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999870247508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823268433309e-1 5.163546387863e-1 4.514141233516e-1 7.562795300210e-1 4.481174374572e-1 4.980127826459e-1 1.798565296843e-1 5.041004526888e-1 4.660106996353e-2 3.227092063296e-2 3.328648923761e-3 3.350812546970e-2 4.769914455193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999250745661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828459746565e-1 5.155480433070e-1 4.551416112322e-1 7.545474324960e-1 4.436252767948e-1 4.942123930031e-1 1.807269292560e-1 5.072241756098e-1 4.713263881986e-2 3.205941760850e-2 3.965778644808e-3 3.517900696666e-2 4.704206726556e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017461132593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990834089884e-1 5.059647901509e-1 4.879428296954e-1 7.446191314589e-1 4.499787246256e-1 4.561301607235e-1 1.958622003774e-1 5.165569770604e-1 4.483522895387e-2 2.442609394404e-2 8.187135550241e-3 3.611050318563e-2 4.776394787862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992274754897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800883087119e-1 5.179879597175e-1 4.407627048547e-1 7.510325883237e-1 4.488860336885e-1 5.031833100996e-1 1.787340102168e-1 5.067116306208e-1 4.591614085606e-2 3.264208467723e-2 2.747016639967e-3 3.446093839371e-2 4.912202809651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995592566192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811695251441e-1 5.173188730412e-1 4.502607443646e-1 7.606337576479e-1 4.438170609487e-1 5.024402390392e-1 1.723567558178e-1 5.059043431027e-1 4.762525422038e-2 3.184995600262e-2 2.257980199514e-3 3.301302693973e-2 4.694504972322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997793437747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831188322789e-1 5.151561983939e-1 4.546607980071e-1 7.551283719737e-1 4.482908676868e-1 4.967882953190e-1 1.806531848665e-1 5.006722900547e-1 4.741253966498e-2 3.139215529844e-2 4.053977875047e-3 3.430038434233e-2 4.616554198599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997017591506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831029686292e-1 5.158885438999e-1 4.486480151889e-1 7.550524719767e-1 4.474571002538e-1 4.994881134656e-1 1.797630891217e-1 5.055705223578e-1 4.679725984205e-2 3.087555555399e-2 3.967475748503e-3 3.324705851998e-2 4.715941694806e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000180041932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218517107682e0 3.985414279370e-1 1.180153897155e0 1.139999939317e0 1.872422086588e0 1.384360629353e-1 7.482909865695e-2 -7.033905462529e-2 5.289881234921e-3 1.663602634402e-2 1.250693294706e-2 9.558801476976e-3 3.627834284450e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993195009923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215958848860e0 3.996303939458e-1 1.695429697204e0 1.130481776817e0 1.353838256868e0 -1.463658156062e-2 7.456325666044e-2 9.039608249816e-2 4.058994677227e-3 1.120180034380e-2 1.265353190235e-2 1.475129840246e-2 4.867653304097e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984287436298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202924263520e0 4.077066492834e-1 1.699047151857e0 1.126566289549e0 1.343558057215e0 -1.325275710026e-2 7.558732737634e-2 9.458348607159e-2 3.870249182048e-3 1.137615078041e-2 1.277069268126e-2 1.498680882367e-2 4.563067058321e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990757289678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204088666210e0 4.065297073704e-1 1.161518254418e0 1.141097078065e0 1.873093204307e0 1.463908203951e-1 7.775323423965e-2 -6.778739708456e-2 5.080250891336e-3 1.732198635820e-2 1.246902562111e-2 9.810409823721e-3 3.392049063283e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996260935925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227893061787e0 3.936441405987e-1 1.696131353782e0 1.135869403850e0 1.348845770338e0 -1.522198205425e-2 7.499736898691e-2 8.714074375841e-2 3.958455929207e-3 1.108278707941e-2 1.250590080926e-2 1.468538708699e-2 4.728543973796e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989632737821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209634056632e0 4.031501013404e-1 1.692296389171e0 1.129428316517e0 1.349813739204e0 -1.190530426867e-2 7.543157528406e-2 9.396237154183e-2 4.166839505341e-3 1.122714610828e-2 1.282619020451e-2 1.478655615198e-2 4.814760429556e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996398660277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229175132033e0 3.933299563366e-1 1.170378351716e0 1.144306905775e0 1.866726915023e0 1.394414923406e-1 7.365309276385e-2 -6.749649587458e-2 5.098321176390e-3 1.614157557297e-2 1.273487261419e-2 9.035924245298e-3 3.872616555195e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993279796382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218017250554e0 4.007958645469e-1 1.662010534389e0 1.125434962088e0 1.391928126047e0 -5.904618573131e-3 7.573177912870e-2 7.751419427940e-2 3.759070474588e-3 1.141472846135e-2 1.248367493974e-2 1.533712764858e-2 4.757102397655e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950384001007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157932229413e0 4.321702992839e-1 1.120347760665e0 1.113511688983e0 1.840441813981e0 1.910040482978e-1 8.799334353960e-2 -4.479324607389e-2 5.385535327085e-3 1.741737632795e-2 1.518294753204e-2 9.562831253071e-3 4.227372478127e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982466280851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201219137447e0 4.093463131338e-1 1.665901347682e0 1.130700974263e0 1.359681287554e0 -3.402237926559e-3 7.946003233079e-2 9.088577508917e-2 4.117504839539e-3 1.139794176805e-2 1.255206147010e-2 1.552727790313e-2 5.078865296810e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980879604806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204653560113e0 4.076774285377e-1 1.676114045174e0 1.121100208389e0 1.367835833845e0 -6.923703308557e-3 7.681128564096e-2 8.613809689168e-2 3.861869420309e-3 1.140625161399e-2 1.256987215734e-2 1.507291786576e-2 4.561938465389e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980993532881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200044309838e0 4.091516073515e-1 1.705401930430e0 1.115436746714e0 1.333257754658e0 -1.171062274341e-2 7.866329931051e-2 1.021803367555e-1 4.178296416206e-3 1.124380601895e-2 1.315869687963e-2 1.504136480532e-2 4.946006446108e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970673366342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188236802876e0 4.168841922739e-1 1.674164801050e0 1.117602110123e0 1.347887912491e0 -3.464674236227e-3 7.947696786788e-2 1.013916352426e-1 4.045685087741e-3 1.159687979945e-2 1.304221367925e-2 1.515509290209e-2 4.653747186178e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964400640561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173934969257e0 4.239365909523e-1 1.675532854751e0 1.114454448121e0 1.335626746108e0 4.082201820752e-4 8.120076644628e-2 1.099857937535e-1 4.074171269577e-3 1.156353001230e-2 1.372478373282e-2 1.518463050493e-2 4.773135471196e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003919992913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236842723649e0 3.890213339968e-1 1.693973435896e0 1.148935075555e0 1.358565007047e0 -1.785284322845e-2 7.004811133715e-2 7.826459946820e-2 3.876358823491e-3 1.096216905352e-2 1.213174027973e-2 1.438881747479e-2 4.763463560054e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977694350616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198381265035e0 4.099304021375e-1 1.152411237037e0 1.127098408787e0 1.852867370165e0 1.614254743957e-1 8.077709850571e-2 -5.443537483706e-2 5.308725982126e-3 1.691498222631e-2 1.364221505852e-2 9.230831289089e-3 4.141714834973e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984582009391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209351455692e0 4.038980247388e-1 1.170387335011e0 1.130726809247e0 1.853184143369e0 1.532207555280e-1 7.611725491525e-2 -6.055833021833e-2 5.303018033768e-3 1.646070346945e-2 1.325237060528e-2 9.221157579929e-3 4.017311419662e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964488428957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173691420773e0 4.236726949698e-1 1.669255155661e0 1.127353889495e0 1.327334925803e0 2.693252383056e-3 8.047186565634e-2 1.105150104742e-1 4.245678833720e-3 1.160092275675e-2 1.367754237402e-2 1.513757521029e-2 4.838494567182e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.037457944233e-2" y3="-8.631260564739e-3" z3="9.106758960147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189039176153e0" y3="6.993958305389e-1" z3="-1.304893835675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154391628549e0" y3="2.146129831211e0" z3="-3.841912861595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.218112894124e-2" y3="2.894603368266e0" z3="1.366550095405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516314006065e0" y3="2.178817229908e-3" z3="4.319843102504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269338129126e0" y3="6.838970485250e-1" z3="-2.591926254510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275613979856e0" y3="2.198377438608e0" z3="-2.036284532648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515617786830e0" y3="2.873510228707e0" z3="1.050956202588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951600480513e0" y3="1.993212084849e-2" z3="1.049387060592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711735060786e0" y3="7.261506813860e-1" z3="-5.047633273886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687655502335e0" y3="2.149854399892e0" z3="-5.299165129509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911787188775e0" y3="2.896889044863e0" z3="-2.396243273591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380481315349e0" y3="-1.155386496381e-2" z3="-3.218048274881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184375622446e0" y3="6.914810503118e-1" z3="-1.389662513216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219081753119e0" y3="2.144722593357e0" z3="-3.657537118748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402750612002e0" y3="2.877408744308e0" z3="5.064918378650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880885815046e0" y3="-1.403053683405e-2" z3="1.499235300613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654132511145e0" y3="6.870113393489e-1" z3="-1.995102623689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662493282680e0" y3="2.189846910219e0" z3="-6.506555353345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866590192689e0" y3="2.858030875091e0" z3="3.911374937470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230494211180e1" y3="-6.165485853533e-3" z3="2.364618173135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106868125031e1" y3="7.049385046190e-1" z3="2.485376609262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106775237346e1" y3="2.143850241519e0" z3="3.644297372044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227785434844e1" y3="2.866161077242e0" z3="3.746753071700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471790819500e1" y3="1.932602371473e-2" z3="-5.841381822377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351653510350e1" y3="7.010812833566e-1" z3="9.684676164210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347016813351e1" y3="2.154076112906e0" z3="-8.165923006971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474073581896e1" y3="2.907671776653e0" z3="-1.706651471723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724035125488e1" y3="-2.465596866365e-2" z3="-3.864878917305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593448589509e1" y3="7.424754598656e-1" z3="-4.323186219949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599161288665e1" y3="2.174492579785e0" z3="-1.753190552371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719208183350e1" y3="2.840458075372e0" z3="-1.089680409539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969288812308e1" y3="2.905552826133e-2" z3="-3.550532833439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846684137842e1" y3="7.429847331414e-1" z3="-1.922662770012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842492970809e1" y3="2.121419782704e0" z3="-1.927414268373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965903474991e1" y3="2.885362825262e0" z3="-3.217640760048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.675236965613e-2" y3="4.245474563869e0" z3="3.048615581199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235188064445e0" y3="4.954508817525e0" z3="3.518322854609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228051924644e0" y3="6.380293026613e0" z3="5.356299852728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.035208180613e-3" y3="7.090831276853e0" z3="5.731140792487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497351664924e0" y3="4.274316901469e0" z3="3.343844573020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256217728571e0" y3="4.975745071517e0" z3="4.461538158227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244944552747e0" y3="6.373752785991e0" z3="5.399923929904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476938450070e0" y3="7.112383958687e0" z3="4.164812454569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936551315821e0" y3="4.285468620025e0" z3="1.859461904441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719871953769e0" y3="4.977679554022e0" z3="3.652340214572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728629319158e0" y3="6.400040169331e0" z3="3.426651526643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926729282634e0" y3="7.071004786396e0" z3="9.974164081390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387163059744e0" y3="4.239415204725e0" z3="2.807248258582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149524520216e0" y3="4.962166247641e0" z3="2.641882040107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163098236868e0" y3="6.383631465571e0" z3="2.021686740967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390238657892e0" y3="7.053003461082e0" z3="1.134581347563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846772511560e0" y3="4.259113236155e0" z3="5.604153947676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613560873296e0" y3="4.956678484395e0" z3="4.633221559988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609281748259e0" y3="6.363537660631e0" z3="3.380113385811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848862762526e0" y3="7.053404406348e0" z3="2.915834856063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229891879356e1" y3="4.259358263731e0" z3="5.168727111936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107655116835e1" y3="4.974302031122e0" z3="6.278442426106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105772650372e1" y3="6.395167200836e0" z3="5.051057808843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230363311099e1" y3="7.119795207229e0" z3="4.227248327694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475265621495e1" y3="4.310193814160e0" z3="2.190465433561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354403369437e1" y3="4.987869294156e0" z3="4.447447687409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354199454222e1" y3="6.400799007110e0" z3="5.002499536827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477217285617e1" y3="7.100145258222e0" z3="3.936002209564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721857839976e1" y3="4.271898471969e0" z3="3.840291360772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598332146674e1" y3="4.989593769714e0" z3="1.734859613532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597742157175e1" y3="6.387949220780e0" z3="2.576885041087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718974386192e1" y3="7.132534914634e0" z3="-2.689189737610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967897162175e1" y3="4.274976012682e0" z3="1.265659304869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843378939465e1" y3="4.938175441264e0" z3="1.467085744421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848618658402e1" y3="6.386007806781e0" z3="1.301622372144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968915163287e1" y3="7.105706168372e0" z3="3.925365160012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.324421901101e-2" y3="8.491210722508e0" z3="4.192689207716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222713364316e0" y3="9.221793945681e0" z3="3.922956023668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223683147833e0" y3="1.065665723999e1" z3="2.622021124742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.070781642087e-2" y3="1.137955606171e1" z3="5.032988650078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456354943231e0" y3="8.475948286215e0" z3="2.223252680693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202622698118e0" y3="9.168501704412e0" z3="2.390267702209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217865104355e0" y3="1.063959675034e1" z3="-2.159868490316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488025581038e0" y3="1.136048170323e1" z3="-4.217182802322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897431728647e0" y3="8.454303047820e0" z3="-3.670313222559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629491167983e0" y3="9.200919022104e0" z3="-2.525759294683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686156779885e0" y3="1.065621117345e1" z3="-6.462744706286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914955903203e0" y3="1.134053437351e1" z3="5.539283977700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414615893681e0" y3="8.468609631341e0" z3="-2.425844219405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157188066647e0" y3="9.228434834864e0" z3="-4.290695725452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151937973202e0" y3="1.064832088373e1" z3="-5.817128232911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362288604108e0" y3="1.131708321087e1" z3="1.152038160808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840110007076e0" y3="8.448395376623e0" z3="-1.526791917499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620467101217e0" y3="9.220330805481e0" z3="1.918114930816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613053122915e0" y3="1.059370530158e1" z3="7.729451051924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858048750877e0" y3="1.131252147368e1" z3="1.108185947778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232487046062e1" y3="8.455059237707e0" z3="6.091393065919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111523060499e1" y3="9.188766111499e0" z3="-2.978584214856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108532402862e1" y3="1.064348011142e1" z3="-6.198871168790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228748993941e1" y3="1.134600342308e1" z3="1.657958871424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479830681193e1" y3="8.500453905555e0" z3="1.522248806065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356500227426e1" y3="9.126022022260e0" z3="-2.206675416330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354500919556e1" y3="1.068404515267e1" z3="-2.943842147519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477978045889e1" y3="1.138230573720e1" z3="-1.427282378593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721688887218e1" y3="8.562865388606e0" z3="2.407943399834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598936644609e1" y3="9.241958252779e0" z3="1.423227190707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599272403974e1" y3="1.066953546346e1" z3="4.830993057629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723106474508e1" y3="1.134310639951e1" z3="1.439088757276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966678107349e1" y3="8.514492679925e0" z3="4.074065626581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843111970663e1" y3="9.233921497917e0" z3="3.361884626978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843417489710e1" y3="1.065988445381e1" z3="3.198254680141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967698519994e1" y3="1.136644239670e1" z3="3.101178100194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.603625695503e-3" y3="1.276199837316e1" z3="-1.976786401042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202210252091e0" y3="1.350438632663e1" z3="1.597396847081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225904505177e0" y3="1.491335650739e1" z3="9.685131836442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.209066682891e-2" y3="1.565188945003e1" z3="-2.808075004549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492502433276e0" y3="1.275747015510e1" z3="2.171542273247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250712259944e0" y3="1.345740033527e1" z3="-2.994873119547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275157698503e0" y3="1.493588907608e1" z3="-3.357424860014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486480563861e0" y3="1.563390978836e1" z3="1.030775145498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913302530804e0" y3="1.275322681526e1" z3="2.288190859477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688651296545e0" y3="1.346844383634e1" z3="1.707409198809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681908107280e0" y3="1.490682565230e1" z3="2.303239883835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911339366125e0" y3="1.560585697614e1" z3="3.351940253666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370500040379e0" y3="1.274017310172e1" z3="2.841786231306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147875367988e0" y3="1.345698411686e1" z3="3.231568280565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148425197670e0" y3="1.487630952645e1" z3="3.360439402873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379024166941e0" y3="1.555143353255e1" z3="2.430616680811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846141134032e0" y3="1.272312476692e1" z3="2.082504565646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599169871333e0" y3="1.344258029750e1" z3="2.643100654202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581876042801e0" y3="1.484687999279e1" z3="2.034864540406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806587643768e0" y3="1.558075563505e1" z3="-1.421337510110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584679127e1" y3="1.273765553011e1" z3="2.275489885459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106415800136e1" y3="1.341309316896e1" z3="2.138050904946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109195599002e1" y3="1.483450692000e1" z3="-8.990526673961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233125596364e1" y3="1.556708953423e1" z3="6.958392588763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473405103362e1" y3="1.278123050055e1" z3="1.476024415791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352960600594e1" y3="1.346750705907e1" z3="2.372096007390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352451923797e1" y3="1.490287714897e1" z3="2.241254117932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477175861892e1" y3="1.563713054699e1" z3="2.990703654675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726175109024e1" y3="1.278564968192e1" z3="-5.883705362618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597124729741e1" y3="1.353585366798e1" z3="-2.575059596314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599766897957e1" y3="1.495026335656e1" z3="3.200970140800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722059210918e1" y3="1.563221315638e1" z3="3.955805941783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968733733634e1" y3="1.279157359445e1" z3="2.876423226356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848190004798e1" y3="1.351305675336e1" z3="2.653123280401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846422500974e1" y3="1.491066421671e1" z3="3.506514693763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969191038563e1" y3="1.562157831395e1" z3="3.069383573770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.071090953289e-4" y3="1.711130345537e1" z3="-5.213301768088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232965622883e0" y3="1.778193684382e1" z3="3.389206018520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221182851877e0" y3="1.919355094044e1" z3="3.321357625127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.913605869084e-2" y3="1.988544149337e1" z3="2.399736418273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471689443655e0" y3="1.703302598981e1" z3="2.802549027193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266667183058e0" y3="1.778009854415e1" z3="2.186196638335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262724972244e0" y3="1.916610760996e1" z3="2.859727193201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503189697474e0" y3="1.987750617320e1" z3="2.717263144422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901732588585e0" y3="1.700992526186e1" z3="3.297165928206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703004703836e0" y3="1.773757075109e1" z3="3.895783531559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718023359329e0" y3="1.916700067942e1" z3="3.245576765228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943389759960e0" y3="1.988383492207e1" z3="1.979499290122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398673049137e0" y3="1.698214216212e1" z3="-7.856130634038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119640277608e0" y3="1.773632385601e1" z3="-2.281101640013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162073026592e0" y3="1.918087610617e1" z3="1.728231962896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381934869497e0" y3="1.985676774122e1" z3="1.170361361200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846188941091e0" y3="1.703476223261e1" z3="6.733600654190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638654641198e0" y3="1.773871557287e1" z3="1.071535226668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628837093383e0" y3="1.913550015763e1" z3="1.377142510029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859540828396e0" y3="1.983762930965e1" z3="1.814941138472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229769496194e1" y3="1.699127657317e1" z3="-2.234281860131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105806602877e1" y3="1.772254555077e1" z3="3.389109534262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107994575281e1" y3="1.912394910224e1" z3="1.490394606918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231362102937e1" y3="1.985225830371e1" z3="1.567005659292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479202081617e1" y3="1.703333880301e1" z3="2.255249095084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357994010216e1" y3="1.774621946856e1" z3="-1.536010198288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354332255447e1" y3="1.918422636180e1" z3="7.111422341164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475565501467e1" y3="1.988302135460e1" z3="3.173238773444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722491353694e1" y3="1.705044759811e1" z3="4.289988044943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599959919962e1" y3="1.775276769787e1" z3="3.076589904707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600423306536e1" y3="1.916714370416e1" z3="9.805925846447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721669703225e1" y3="1.984417730772e1" z3="2.914583505157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968608501658e1" y3="1.706100103491e1" z3="3.878565536082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845201421220e1" y3="1.776888038438e1" z3="4.268315333740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844554487870e1" y3="1.917515084607e1" z3="2.610936460120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967133968617e1" y3="1.989796203745e1" z3="2.085273464356e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.353928535058e-1" y3="1.654914541974e1" z3="-1.413939224516e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.681110647081e0" y3="1.731113043304e1" z3="-1.296475443095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300521975626e1" y3="1.736053648348e1" z3="-1.446393203987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.362832534010e0" y3="1.417554761851e1" z3="-1.570412607336e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042911321080e1" y3="1.514671921468e1" z3="-1.381123418604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663747771842e1" y3="1.324046105031e1" z3="-1.295845058189e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146055330792e0" y3="9.743067823939e0" z3="-1.351567062384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906337983132e0" y3="8.820916884653e0" z3="-1.597511951201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355434263651e1" y3="9.858989461496e0" z3="-1.469346002888e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090359126519e0" y3="8.698760747554e0" z3="-1.547324657752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044247994733e1" y3="8.681585497715e0" z3="-1.477415889595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789158001869e1" y3="6.798059973109e0" z3="-1.256550956656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.773947355038e0" y3="2.635902041052e0" z3="-1.597592174083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537811313765e0" y3="2.646212889013e0" z3="-1.533167758309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394384102943e1" y3="2.618084679957e0" z3="-1.385925432356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277633704374e0" y3="1.468303422388e0" z3="-1.473370613895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.781050199680e0" y3="1.520346122361e0" z3="-1.373198149687e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656886386854e1" y3="2.575165808369e-1" z3="-1.642150188299e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0104,-.0086,.0091;-1.189,.6994,-.1305;-1.1544,2.1461,-.3842;.0322,2.8946,.0137;2.5163,.0022,.0432;1.2693,.6839,-.2592;1.2756,2.1984,-.2036;2.5156,2.8735,.1051;4.9516,.0199,.0105;3.7117,.7262,-.0505;3.6877,2.1499,-.053;4.9118,2.8969,-.2396;7.3805,-.0116,-.0322;6.1844,.6915,-.139;6.2191,2.1447,-.3658;7.4028,2.8774,.0506;9.8809,-.014,.1499;8.6541,.687,-.1995;8.6625,2.1898,-.0651;9.8666,2.858,.3911;12.3049,-.0062,.2365;11.0687,.7049,.2485;11.0678,2.1439,.3644;12.2779,2.8662,.3747;14.7179,.0193,-.0584;13.5165,.7011,.0968;13.4702,2.1541,-.0817;14.7407,2.9077,-.1707;17.2404,-.0247,-.3865;15.9345,.7425,-.4323;15.9916,2.1745,-.1753;17.1921,2.8405,-.109;19.6929,.0291,-.0355;18.4668,.743,-.1923;18.4249,2.1214,-.1927;19.659,2.8854,-.3218;.0168,4.2455,.3049;-1.2352,4.9545,.3518;-1.2281,6.3803,.5356;.001,7.0908,.5731;2.4974,4.2743,.3344;1.2562,4.9757,.4462;1.2449,6.3738,.54;2.4769,7.1124,.4165;4.9366,4.2855,.1859;3.7199,4.9777,.3652;3.7286,6.4,.3427;4.9267,7.071,.0997;7.3872,4.2394,.2807;6.1495,4.9622,.2642;6.1631,6.3836,.2022;7.3902,7.053,.1135;9.8468,4.2591,.5604;8.6136,4.9567,.4633;8.6093,6.3635,.338;9.8489,7.0534,.2916;12.2989,4.2594,.5169;11.0766,4.9743,.6278;11.0577,6.3952,.5051;12.3036,7.1198,.4227;14.7527,4.3102,.219;13.544,4.9879,.4447;13.542,6.4008,.5002;14.7722,7.1001,.3936;17.2186,4.2719,.0384;15.9833,4.9896,.1735;15.9774,6.3879,.2577;17.1897,7.1325,-.0269;19.679,4.275,.1266;18.4338,4.9382,.1467;18.4862,6.386,.013;19.6892,7.1057,.3925;-.0232,8.4912,.4193;-1.2227,9.2218,.3923;-1.2237,10.6567,.2622;-.0207,11.3796,.0503;2.4564,8.4759,.2223;1.2026,9.1685,.0239;1.2179,10.6396,-.216;2.488,11.3605,-.0422;4.8974,8.4543,-.367;3.6295,9.2009,-.2526;3.6862,10.6562,-.0646;4.915,11.3405,.0554;7.4146,8.4686,-.2426;6.1572,9.2284,-.4291;6.1519,10.6483,-.0582;7.3623,11.3171,.1152;9.8401,8.4484,-.1527;8.6205,9.2203,.0192;8.6131,10.5937,.0773;9.858,11.3125,.1108;12.3249,8.4551,.0609;11.1152,9.1888,-.2979;11.0853,10.6435,-.062;12.2875,11.346,.0166;14.7983,8.5005,.1522;13.565,9.126,-.2207;13.545,10.684,-.2944;14.7798,11.3823,-.0143;17.2169,8.5629,.2408;15.9894,9.242,.1423;15.9927,10.6695,.0483;17.2311,11.3431,.1439;19.6668,8.5145,.4074;18.4311,9.2339,.3362;18.4342,10.6599,.3198;19.677,11.3664,.3101;-.0096,12.762,-.0198;-1.2022,13.5044,.1597;-1.2259,14.9134,.0969;-.0221,15.6519,-.2808;2.4925,12.7575,.0217;1.2507,13.4574,-.2995;1.2752,14.9359,-.3357;2.4865,15.6339,.1031;4.9133,12.7532,.2288;3.6887,13.4684,.1707;3.6819,14.9068,.2303;4.9113,15.6059,.3352;7.3705,12.7402,.2842;6.1479,13.457,.3232;6.1484,14.8763,.336;7.379,15.5514,.2431;9.8461,12.7231,.2083;8.5992,13.4426,.2643;8.5819,14.8469,.2035;9.8066,15.5808,-.1421;12.2958,12.7377,.2275;11.0642,13.4131,.2138;11.092,14.8345,-.0899;12.3313,15.5671,.0696;14.7341,12.7812,.1476;13.5296,13.4675,.2372;13.5245,14.9029,.2241;14.7718,15.6371,.2991;17.2618,12.7856,-.0588;15.9712,13.5359,-.0258;15.9977,14.9503,.3201;17.2206,15.6322,.3956;19.6873,12.7916,.2876;18.4819,13.5131,.2653;18.4642,14.9107,.3507;19.6919,15.6216,.3069;-.0004,17.1113,-.0521;-1.233,17.7819,.3389;-1.2212,19.1936,.3321;.0191,19.8854,.24;2.4717,17.033,.2803;1.2667,17.7801,.2186;1.2627,19.1661,.286;2.5032,19.8775,.2717;4.9017,17.0099,.3297;3.703,17.7376,.3896;3.718,19.167,.3246;4.9434,19.8838,.1979;7.3987,16.9821,-.0786;6.1196,17.7363,-.0023;6.1621,19.1809,.1728;7.3819,19.8568,.117;9.8462,17.0348,.0673;8.6387,17.7387,.1072;8.6288,19.1355,.1377;9.8595,19.8376,.1815;12.2977,16.9913,-.2234;11.0581,17.7225,.0339;11.0799,19.1239,.149;12.3136,19.8523,.1567;14.792,17.0333,.2255;13.5799,17.7462,-.1536;13.5433,19.1842,.0711;14.7557,19.883,.0317;17.2249,17.0504,.429;15.9996,17.7528,.3077;16.0042,19.1671,.0981;17.2167,19.8442,.0291;19.6861,17.061,.3879;18.452,17.7689,.4268;18.4455,19.1752,.2611;19.6713,19.898,.2085;-.1354,16.5491,-1.4139;6.6811,17.3111,-1.2965;13.0052,17.3605,-1.4464;1.3628,14.1755,-1.5704;10.4291,15.1467,-1.3811;16.6375,13.2405,-1.2958;1.1461,9.7431,-1.3516;6.9063,8.8209,-1.5975;13.5543,9.859,-1.4693;4.0904,8.6988,-1.5473;10.4425,8.6816,-1.4774;17.8916,6.7981,-1.2566;-1.7739,2.6359,-1.5976;5.5378,2.6462,-1.5332;13.9438,2.6181,-1.3859;1.2776,1.4683,-1.4734;8.7811,1.5203,-1.3732;16.5689,.2575,-1.6422;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="182">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.037457944233e-2" y3="-8.631260564739e-3" z3="9.106758960147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189039176153e0" y3="6.993958305389e-1" z3="-1.304893835675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154391628549e0" y3="2.146129831211e0" z3="-3.841912861595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.218112894124e-2" y3="2.894603368266e0" z3="1.366550095405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516314006065e0" y3="2.178817229908e-3" z3="4.319843102504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269338129126e0" y3="6.838970485250e-1" z3="-2.591926254510e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275613979856e0" y3="2.198377438608e0" z3="-2.036284532648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515617786830e0" y3="2.873510228707e0" z3="1.050956202588e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951600480513e0" y3="1.993212084849e-2" z3="1.049387060592e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711735060786e0" y3="7.261506813860e-1" z3="-5.047633273886e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687655502335e0" y3="2.149854399892e0" z3="-5.299165129509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911787188775e0" y3="2.896889044863e0" z3="-2.396243273591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380481315349e0" y3="-1.155386496381e-2" z3="-3.218048274881e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184375622446e0" y3="6.914810503118e-1" z3="-1.389662513216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219081753119e0" y3="2.144722593357e0" z3="-3.657537118748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402750612002e0" y3="2.877408744308e0" z3="5.064918378650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880885815046e0" y3="-1.403053683405e-2" z3="1.499235300613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654132511145e0" y3="6.870113393489e-1" z3="-1.995102623689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662493282680e0" y3="2.189846910219e0" z3="-6.506555353345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866590192689e0" y3="2.858030875091e0" z3="3.911374937470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230494211180e1" y3="-6.165485853533e-3" z3="2.364618173135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106868125031e1" y3="7.049385046190e-1" z3="2.485376609262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106775237346e1" y3="2.143850241519e0" z3="3.644297372044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227785434844e1" y3="2.866161077242e0" z3="3.746753071700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471790819500e1" y3="1.932602371473e-2" z3="-5.841381822377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351653510350e1" y3="7.010812833566e-1" z3="9.684676164210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347016813351e1" y3="2.154076112906e0" z3="-8.165923006971e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474073581896e1" y3="2.907671776653e0" z3="-1.706651471723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724035125488e1" y3="-2.465596866365e-2" z3="-3.864878917305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593448589509e1" y3="7.424754598656e-1" z3="-4.323186219949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599161288665e1" y3="2.174492579785e0" z3="-1.753190552371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719208183350e1" y3="2.840458075372e0" z3="-1.089680409539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969288812308e1" y3="2.905552826133e-2" z3="-3.550532833439e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846684137842e1" y3="7.429847331414e-1" z3="-1.922662770012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842492970809e1" y3="2.121419782704e0" z3="-1.927414268373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965903474991e1" y3="2.885362825262e0" z3="-3.217640760048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.675236965613e-2" y3="4.245474563869e0" z3="3.048615581199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235188064445e0" y3="4.954508817525e0" z3="3.518322854609e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228051924644e0" y3="6.380293026613e0" z3="5.356299852728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.035208180613e-3" y3="7.090831276853e0" z3="5.731140792487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.497351664924e0" y3="4.274316901469e0" z3="3.343844573020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256217728571e0" y3="4.975745071517e0" z3="4.461538158227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244944552747e0" y3="6.373752785991e0" z3="5.399923929904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476938450070e0" y3="7.112383958687e0" z3="4.164812454569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936551315821e0" y3="4.285468620025e0" z3="1.859461904441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719871953769e0" y3="4.977679554022e0" z3="3.652340214572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728629319158e0" y3="6.400040169331e0" z3="3.426651526643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926729282634e0" y3="7.071004786396e0" z3="9.974164081390e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387163059744e0" y3="4.239415204725e0" z3="2.807248258582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149524520216e0" y3="4.962166247641e0" z3="2.641882040107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163098236868e0" y3="6.383631465571e0" z3="2.021686740967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390238657892e0" y3="7.053003461082e0" z3="1.134581347563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846772511560e0" y3="4.259113236155e0" z3="5.604153947676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613560873296e0" y3="4.956678484395e0" z3="4.633221559988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609281748259e0" y3="6.363537660631e0" z3="3.380113385811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848862762526e0" y3="7.053404406348e0" z3="2.915834856063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229891879356e1" y3="4.259358263731e0" z3="5.168727111936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107655116835e1" y3="4.974302031122e0" z3="6.278442426106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105772650372e1" y3="6.395167200836e0" z3="5.051057808843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230363311099e1" y3="7.119795207229e0" z3="4.227248327694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475265621495e1" y3="4.310193814160e0" z3="2.190465433561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354403369437e1" y3="4.987869294156e0" z3="4.447447687409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354199454222e1" y3="6.400799007110e0" z3="5.002499536827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477217285617e1" y3="7.100145258222e0" z3="3.936002209564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721857839976e1" y3="4.271898471969e0" z3="3.840291360772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598332146674e1" y3="4.989593769714e0" z3="1.734859613532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597742157175e1" y3="6.387949220780e0" z3="2.576885041087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718974386192e1" y3="7.132534914634e0" z3="-2.689189737610e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967897162175e1" y3="4.274976012682e0" z3="1.265659304869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843378939465e1" y3="4.938175441264e0" z3="1.467085744421e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848618658402e1" y3="6.386007806781e0" z3="1.301622372144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968915163287e1" y3="7.105706168372e0" z3="3.925365160012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.324421901101e-2" y3="8.491210722508e0" z3="4.192689207716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222713364316e0" y3="9.221793945681e0" z3="3.922956023668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223683147833e0" y3="1.065665723999e1" z3="2.622021124742e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.070781642087e-2" y3="1.137955606171e1" z3="5.032988650078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456354943231e0" y3="8.475948286215e0" z3="2.223252680693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202622698118e0" y3="9.168501704412e0" z3="2.390267702209e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217865104355e0" y3="1.063959675034e1" z3="-2.159868490316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488025581038e0" y3="1.136048170323e1" z3="-4.217182802322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897431728647e0" y3="8.454303047820e0" z3="-3.670313222559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629491167983e0" y3="9.200919022104e0" z3="-2.525759294683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686156779885e0" y3="1.065621117345e1" z3="-6.462744706286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914955903203e0" y3="1.134053437351e1" z3="5.539283977700e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414615893681e0" y3="8.468609631341e0" z3="-2.425844219405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157188066647e0" y3="9.228434834864e0" z3="-4.290695725452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151937973202e0" y3="1.064832088373e1" z3="-5.817128232911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362288604108e0" y3="1.131708321087e1" z3="1.152038160808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840110007076e0" y3="8.448395376623e0" z3="-1.526791917499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620467101217e0" y3="9.220330805481e0" z3="1.918114930816e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613053122915e0" y3="1.059370530158e1" z3="7.729451051924e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858048750877e0" y3="1.131252147368e1" z3="1.108185947778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232487046062e1" y3="8.455059237707e0" z3="6.091393065919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111523060499e1" y3="9.188766111499e0" z3="-2.978584214856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108532402862e1" y3="1.064348011142e1" z3="-6.198871168790e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228748993941e1" y3="1.134600342308e1" z3="1.657958871424e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479830681193e1" y3="8.500453905555e0" z3="1.522248806065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356500227426e1" y3="9.126022022260e0" z3="-2.206675416330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354500919556e1" y3="1.068404515267e1" z3="-2.943842147519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477978045889e1" y3="1.138230573720e1" z3="-1.427282378593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721688887218e1" y3="8.562865388606e0" z3="2.407943399834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598936644609e1" y3="9.241958252779e0" z3="1.423227190707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599272403974e1" y3="1.066953546346e1" z3="4.830993057629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723106474508e1" y3="1.134310639951e1" z3="1.439088757276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966678107349e1" y3="8.514492679925e0" z3="4.074065626581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843111970663e1" y3="9.233921497917e0" z3="3.361884626978e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843417489710e1" y3="1.065988445381e1" z3="3.198254680141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967698519994e1" y3="1.136644239670e1" z3="3.101178100194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.603625695503e-3" y3="1.276199837316e1" z3="-1.976786401042e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202210252091e0" y3="1.350438632663e1" z3="1.597396847081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225904505177e0" y3="1.491335650739e1" z3="9.685131836442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.209066682891e-2" y3="1.565188945003e1" z3="-2.808075004549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492502433276e0" y3="1.275747015510e1" z3="2.171542273247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250712259944e0" y3="1.345740033527e1" z3="-2.994873119547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275157698503e0" y3="1.493588907608e1" z3="-3.357424860014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486480563861e0" y3="1.563390978836e1" z3="1.030775145498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913302530804e0" y3="1.275322681526e1" z3="2.288190859477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688651296545e0" y3="1.346844383634e1" z3="1.707409198809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681908107280e0" y3="1.490682565230e1" z3="2.303239883835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911339366125e0" y3="1.560585697614e1" z3="3.351940253666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370500040379e0" y3="1.274017310172e1" z3="2.841786231306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147875367988e0" y3="1.345698411686e1" z3="3.231568280565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148425197670e0" y3="1.487630952645e1" z3="3.360439402873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379024166941e0" y3="1.555143353255e1" z3="2.430616680811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846141134032e0" y3="1.272312476692e1" z3="2.082504565646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599169871333e0" y3="1.344258029750e1" z3="2.643100654202e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581876042801e0" y3="1.484687999279e1" z3="2.034864540406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.806587643768e0" y3="1.558075563505e1" z3="-1.421337510110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584679127e1" y3="1.273765553011e1" z3="2.275489885459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106415800136e1" y3="1.341309316896e1" z3="2.138050904946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109195599002e1" y3="1.483450692000e1" z3="-8.990526673961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233125596364e1" y3="1.556708953423e1" z3="6.958392588763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473405103362e1" y3="1.278123050055e1" z3="1.476024415791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352960600594e1" y3="1.346750705907e1" z3="2.372096007390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352451923797e1" y3="1.490287714897e1" z3="2.241254117932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477175861892e1" y3="1.563713054699e1" z3="2.990703654675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726175109024e1" y3="1.278564968192e1" z3="-5.883705362618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597124729741e1" y3="1.353585366798e1" z3="-2.575059596314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599766897957e1" y3="1.495026335656e1" z3="3.200970140800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722059210918e1" y3="1.563221315638e1" z3="3.955805941783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968733733634e1" y3="1.279157359445e1" z3="2.876423226356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848190004798e1" y3="1.351305675336e1" z3="2.653123280401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846422500974e1" y3="1.491066421671e1" z3="3.506514693763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969191038563e1" y3="1.562157831395e1" z3="3.069383573770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-4.071090953289e-4" y3="1.711130345537e1" z3="-5.213301768088e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232965622883e0" y3="1.778193684382e1" z3="3.389206018520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221182851877e0" y3="1.919355094044e1" z3="3.321357625127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.913605869084e-2" y3="1.988544149337e1" z3="2.399736418273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471689443655e0" y3="1.703302598981e1" z3="2.802549027193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266667183058e0" y3="1.778009854415e1" z3="2.186196638335e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262724972244e0" y3="1.916610760996e1" z3="2.859727193201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503189697474e0" y3="1.987750617320e1" z3="2.717263144422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901732588585e0" y3="1.700992526186e1" z3="3.297165928206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703004703836e0" y3="1.773757075109e1" z3="3.895783531559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718023359329e0" y3="1.916700067942e1" z3="3.245576765228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943389759960e0" y3="1.988383492207e1" z3="1.979499290122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398673049137e0" y3="1.698214216212e1" z3="-7.856130634038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119640277608e0" y3="1.773632385601e1" z3="-2.281101640013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162073026592e0" y3="1.918087610617e1" z3="1.728231962896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381934869497e0" y3="1.985676774122e1" z3="1.170361361200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846188941091e0" y3="1.703476223261e1" z3="6.733600654190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638654641198e0" y3="1.773871557287e1" z3="1.071535226668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628837093383e0" y3="1.913550015763e1" z3="1.377142510029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859540828396e0" y3="1.983762930965e1" z3="1.814941138472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229769496194e1" y3="1.699127657317e1" z3="-2.234281860131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105806602877e1" y3="1.772254555077e1" z3="3.389109534262e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107994575281e1" y3="1.912394910224e1" z3="1.490394606918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231362102937e1" y3="1.985225830371e1" z3="1.567005659292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479202081617e1" y3="1.703333880301e1" z3="2.255249095084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357994010216e1" y3="1.774621946856e1" z3="-1.536010198288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354332255447e1" y3="1.918422636180e1" z3="7.111422341164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475565501467e1" y3="1.988302135460e1" z3="3.173238773444e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722491353694e1" y3="1.705044759811e1" z3="4.289988044943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599959919962e1" y3="1.775276769787e1" z3="3.076589904707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600423306536e1" y3="1.916714370416e1" z3="9.805925846447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721669703225e1" y3="1.984417730772e1" z3="2.914583505157e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968608501658e1" y3="1.706100103491e1" z3="3.878565536082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845201421220e1" y3="1.776888038438e1" z3="4.268315333740e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844554487870e1" y3="1.917515084607e1" z3="2.610936460120e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967133968617e1" y3="1.989796203745e1" z3="2.085273464356e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.353928535058e-1" y3="1.654914541974e1" z3="-1.413939224516e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.681110647081e0" y3="1.731113043304e1" z3="-1.296475443095e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300521975626e1" y3="1.736053648348e1" z3="-1.446393203987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.362832534010e0" y3="1.417554761851e1" z3="-1.570412607336e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042911321080e1" y3="1.514671921468e1" z3="-1.381123418604e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663747771842e1" y3="1.324046105031e1" z3="-1.295845058189e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146055330792e0" y3="9.743067823939e0" z3="-1.351567062384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906337983132e0" y3="8.820916884653e0" z3="-1.597511951201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355434263651e1" y3="9.858989461496e0" z3="-1.469346002888e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090359126519e0" y3="8.698760747554e0" z3="-1.547324657752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044247994733e1" y3="8.681585497715e0" z3="-1.477415889595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789158001869e1" y3="6.798059973109e0" z3="-1.256550956656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.773947355038e0" y3="2.635902041052e0" z3="-1.597592174083e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537811313765e0" y3="2.646212889013e0" z3="-1.533167758309e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394384102943e1" y3="2.618084679957e0" z3="-1.385925432356e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277633704374e0" y3="1.468303422388e0" z3="-1.473370613895e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.781050199680e0" y3="1.520346122361e0" z3="-1.373198149687e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656886386854e1" y3="2.575165808369e-1" z3="-1.642150188299e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0104,-.0086,.0091;-1.189,.6994,-.1305;-1.1544,2.1461,-.3842;.0322,2.8946,.0137;2.5163,.0022,.0432;1.2693,.6839,-.2592;1.2756,2.1984,-.2036;2.5156,2.8735,.1051;4.9516,.0199,.0105;3.7117,.7262,-.0505;3.6877,2.1499,-.053;4.9118,2.8969,-.2396;7.3805,-.0116,-.0322;6.1844,.6915,-.139;6.2191,2.1447,-.3658;7.4028,2.8774,.0506;9.8809,-.014,.1499;8.6541,.687,-.1995;8.6625,2.1898,-.0651;9.8666,2.858,.3911;12.3049,-.0062,.2365;11.0687,.7049,.2485;11.0678,2.1439,.3644;12.2779,2.8662,.3747;14.7179,.0193,-.0584;13.5165,.7011,.0968;13.4702,2.1541,-.0817;14.7407,2.9077,-.1707;17.2404,-.0247,-.3865;15.9345,.7425,-.4323;15.9916,2.1745,-.1753;17.1921,2.8405,-.109;19.6929,.0291,-.0355;18.4668,.743,-.1923;18.4249,2.1214,-.1927;19.659,2.8854,-.3218;.0168,4.2455,.3049;-1.2352,4.9545,.3518;-1.2281,6.3803,.5356;.001,7.0908,.5731;2.4974,4.2743,.3344;1.2562,4.9757,.4462;1.2449,6.3738,.54;2.4769,7.1124,.4165;4.9366,4.2855,.1859;3.7199,4.9777,.3652;3.7286,6.4,.3427;4.9267,7.071,.0997;7.3872,4.2394,.2807;6.1495,4.9622,.2642;6.1631,6.3836,.2022;7.3902,7.053,.1135;9.8468,4.2591,.5604;8.6136,4.9567,.4633;8.6093,6.3635,.338;9.8489,7.0534,.2916;12.2989,4.2594,.5169;11.0766,4.9743,.6278;11.0577,6.3952,.5051;12.3036,7.1198,.4227;14.7527,4.3102,.219;13.544,4.9879,.4447;13.542,6.4008,.5002;14.7722,7.1001,.3936;17.2186,4.2719,.0384;15.9833,4.9896,.1735;15.9774,6.3879,.2577;17.1897,7.1325,-.0269;19.679,4.275,.1266;18.4338,4.9382,.1467;18.4862,6.386,.013;19.6892,7.1057,.3925;-.0232,8.4912,.4193;-1.2227,9.2218,.3923;-1.2237,10.6567,.2622;-.0207,11.3796,.0503;2.4564,8.4759,.2223;1.2026,9.1685,.0239;1.2179,10.6396,-.216;2.488,11.3605,-.0422;4.8974,8.4543,-.367;3.6295,9.2009,-.2526;3.6862,10.6562,-.0646;4.915,11.3405,.0554;7.4146,8.4686,-.2426;6.1572,9.2284,-.4291;6.1519,10.6483,-.0582;7.3623,11.3171,.1152;9.8401,8.4484,-.1527;8.6205,9.2203,.0192;8.6131,10.5937,.0773;9.858,11.3125,.1108;12.3249,8.4551,.0609;11.1152,9.1888,-.2979;11.0853,10.6435,-.062;12.2875,11.346,.0166;14.7983,8.5005,.1522;13.565,9.126,-.2207;13.545,10.684,-.2944;14.7798,11.3823,-.0143;17.2169,8.5629,.2408;15.9894,9.242,.1423;15.9927,10.6695,.0483;17.2311,11.3431,.1439;19.6668,8.5145,.4074;18.4311,9.2339,.3362;18.4342,10.6599,.3198;19.677,11.3664,.3101;-.0096,12.762,-.0198;-1.2022,13.5044,.1597;-1.2259,14.9134,.0969;-.0221,15.6519,-.2808;2.4925,12.7575,.0217;1.2507,13.4574,-.2995;1.2752,14.9359,-.3357;2.4865,15.6339,.1031;4.9133,12.7532,.2288;3.6887,13.4684,.1707;3.6819,14.9068,.2303;4.9113,15.6059,.3352;7.3705,12.7402,.2842;6.1479,13.457,.3232;6.1484,14.8763,.336;7.379,15.5514,.2431;9.8461,12.7231,.2083;8.5992,13.4426,.2643;8.5819,14.8469,.2035;9.8066,15.5808,-.1421;12.2958,12.7377,.2275;11.0642,13.4131,.2138;11.092,14.8345,-.0899;12.3313,15.5671,.0696;14.7341,12.7812,.1476;13.5296,13.4675,.2372;13.5245,14.9029,.2241;14.7718,15.6371,.2991;17.2618,12.7856,-.0588;15.9712,13.5359,-.0258;15.9977,14.9503,.3201;17.2206,15.6322,.3956;19.6873,12.7916,.2876;18.4819,13.5131,.2653;18.4642,14.9107,.3507;19.6919,15.6216,.3069;-.0004,17.1113,-.0521;-1.233,17.7819,.3389;-1.2212,19.1936,.3321;.0191,19.8854,.24;2.4717,17.033,.2803;1.2667,17.7801,.2186;1.2627,19.1661,.286;2.5032,19.8775,.2717;4.9017,17.0099,.3297;3.703,17.7376,.3896;3.718,19.167,.3246;4.9434,19.8838,.1979;7.3987,16.9821,-.0786;6.1196,17.7363,-.0023;6.1621,19.1809,.1728;7.3819,19.8568,.117;9.8462,17.0348,.0673;8.6387,17.7387,.1072;8.6288,19.1355,.1377;9.8595,19.8376,.1815;12.2977,16.9913,-.2234;11.0581,17.7225,.0339;11.0799,19.1239,.149;12.3136,19.8523,.1567;14.792,17.0333,.2255;13.5799,17.7462,-.1536;13.5433,19.1842,.0711;14.7557,19.883,.0317;17.2249,17.0504,.429;15.9996,17.7528,.3077;16.0042,19.1671,.0981;17.2167,19.8442,.0291;19.6861,17.061,.3879;18.452,17.7689,.4268;18.4455,19.1752,.2611;19.6713,19.898,.2085;-.1354,16.5491,-1.4139;6.6811,17.3111,-1.2965;13.0052,17.3605,-1.4464;1.3628,14.1755,-1.5704;10.4291,15.1467,-1.3811;16.6375,13.2405,-1.2958;1.1461,9.7431,-1.3516;6.9063,8.8209,-1.5975;13.5543,9.859,-1.4693;4.0904,8.6988,-1.5473;10.4425,8.6816,-1.4774;17.8916,6.7981,-1.2566;-1.7739,2.6359,-1.5976;5.5378,2.6462,-1.5332;13.9438,2.6181,-1.3859;1.2776,1.4683,-1.4734;8.7811,1.5203,-1.3732;16.5689,.2575,-1.6422;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35867.2342187</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.9179638</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9172535</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36181.7825101</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35818.8964428</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8417024</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.1574382</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.4029524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8584307</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.2159968</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.2037922</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8750648</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.9722254</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.7711021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9253474</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.2514067</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.0075320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9780442</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9956672</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.2397696</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0254930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5429047</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.3729092</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0380415</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2648719</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.0928555</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302705</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.0057028</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.7265653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0308967</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8094245</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1614809</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300053</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7242550</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8304286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291241</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6451794</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6403504</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296148</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6124516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6067891</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0303046</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6100263</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6111171</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0304177</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6225625</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6182754</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301525</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6292206</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6262575</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300633</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6303855</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6291945</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6277708</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6275440</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300355</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.626498</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.554925168660e-2 -2.441353470147e-2 1.848634900640e-2 -1.071598461661e-1 -2.691119933253e-2 -8.522492900315e-3 -3.365117261756e-2 -3.495490233314e-2 -1.583321797964e-2 8.336234814626e-2 9.569076784452e-2 1.777464317707e-2 -3.764205638280e-4 -3.302506464907e-2 -1.587221419925e-2 -7.158591481351e-3 -7.646001300719e-2 6.861014136787e-3 -5.960861278134e-3 2.537115307166e-2 7.052099811991e-3 -7.738923286784e-5 2.112652653403e-2 -7.393551135359e-3 2.950974614713e-2 1.152015377241e-1 -6.735143650864e-3 -4.969276186783e-2 -3.809432911613e-2 2.785414115744e-2 4.554464259916e-2 -7.837645110150e-2 -3.024206995914e-2 -1.107856679352e-2 -2.166395288904e-2 5.483591009580e-3 -5.933335090886e-2 7.129621406534e-2 -3.346385444894e-2 1.913229569093e-2 -2.712210591173e-2 3.330341610335e-2 -4.669628437825e-2 5.617681804237e-2 1.635518398260e-2 3.873796948135e-2 -9.265652009964e-2 -3.038647951900e-2 1.184525781686e-1 6.277075986199e-2 
-2.546043944742e-3 -6.040186070224e-2 -5.277979590589e-2 3.411452707621e-2 1.051461012377e-2 1.146179711028e-1 3.983463971433e-2 1.484486936994e-2 -4.165602090095e-2 -5.303402138208e-3 4.947914716730e-2 1.296717166696e-1 3.080606186081e-2 -8.190081654324e-2 -2.910050788729e-2 -1.770954381901e-2 -8.237831890207e-3 -1.216108422070e-2 5.573019161483e-3 -1.590959757401e-3 2.317598217713e-2 -1.926389144460e-3 4.511568997845e-3 1.354784609147e-1 -3.316732602996e-2 5.079913015358e-3 -1.734877984028e-1 7.059270693658e-4 -2.462971480633e-2 -1.907958041918e-2 -9.915111093994e-3 -5.759616086160e-4 3.018960204311e-2 -6.549749518989e-3 4.691789209642e-2 1.394896001576e-2 -1.254181870816e-2 -1.109277251341e-2 2.069010697972e-2 -2.564956655502e-2 1.265005743266e-2 -1.319213529690e-1 -7.490104826423e-2 -2.241571251809e-3 4.423064630524e-2 2.524210293055e-2 7.745201771148e-2 2.680899119735e-2 1.129256474427e-2 -3.919903784374e-2 4.844308132243e-2 5.283426975385e-3 5.746839123487e-3 -6.585330055798e-2 -1.928018607358e-2 
1.677498571506e-2 4.793404582199e-2 -4.417254655842e-3 -9.957764899737e-2 -1.028329890924e-1 -4.554742320278e-3 8.745800744497e-2 6.476784671167e-2 1.074565211882e-3 -8.539388307418e-2 -8.356187164630e-3 -4.077314138769e-2 3.027703143994e-2 6.338766622114e-2 5.990298282330e-3 -1.283645774516e-1 -6.391267998676e-3 5.326612278526e-2 6.996409871637e-2 3.696918412571e-2 -3.462984858028e-2 7.339065417900e-3 1.262290340329e-3 -2.515804017729e-3 1.396644319637e-3 -1.552321324547e-1 -3.499182612377e-3 -2.271239637856e-2 7.593538395043e-2 3.936272833126e-2 6.318025759245e-2 -1.790526012660e-2 1.601590419905e-2 5.504467523776e-2 7.531181007696e-2 -3.124113459476e-3 -1.314651657088e-2 -2.093579909359e-2 4.765858607710e-3 1.497517773362e-2 6.130797270190e-2 1.800222182776e-2 6.390843496509e-2 -3.896858031913e-2 -2.614981138889e-2 7.573841532284e-2 5.446086227172e-2 -1.407783109357e-2 -1.256057987348e-1 -5.169481888729e-2 -2.828092700946e-2 3.028579790835e-2 -8.081765079810e-4 1.075227773831e-3 -3.160531912060e-2 
2.177176477673e-2 9.337879374788e-3 -7.327295474298e-3 -3.192711421641e-2 2.254012701516e-2 4.438300879896e-2 3.838402632785e-2 -1.091909670775e-2 -7.284244321840e-2 6.293962792103e-2 2.277377249427e-2 -4.569331717038e-2 -5.992726008786e-2 -3.736839024115e-3 -2.560425104803e-2 -7.165126913211e-2 7.925687233093e-3 5.429499563724e-2 1.312993060207e-1 -5.483929008162e-2 -6.676944878941e-2 -3.329519375294e-2 -6.418261750252e-3 5.315838661101e-2 2.411416562288e-2 5.881822437637e-3 -1.541634714593e-3 -8.144504191175e-2 -5.146222440608e-3 9.816192393512e-2 -4.935318581809e-2 -2.984156249808e-2 1.921308708899e-3 -2.460649227385e-2 1.581239723325e-2 5.424202174306e-2 6.677801041461e-2 3.724617946620e-2 -7.407607318905e-2 7.528990466981e-2 3.091112250294e-2 -1.651270414811e-2 6.918019142198e-2 2.654085210415e-2 -1.181916491277e-1 -1.039142312267e-1 -4.768276873754e-2 1.239976393503e-1 -3.629952763583e-4 -7.125912407054e-3 -4.017394083477e-2 1.533052875163e-2 -3.830500654417e-2 7.049678411074e-2 5.069426237197e-2 
1.829080639953e-2 -8.430614539011e-3 1.126903243380e-3 -2.634002610844e-3 8.809714449543e-2 6.635292944787e-2 -1.908686616756e-2 -5.751366827560e-2 -3.956414980317e-2 6.478780314971e-2 2.284657911393e-2 1.711802352723e-2 1.540910208819e-2 -1.605178989399e-2 1.627096835462e-1 -4.669047410591e-2 -2.376934863224e-2 -7.981108854208e-2 2.282475510711e-2 -7.228557679160e-2 -1.399804259871e-2 -5.174299825341e-4 1.325777109211e-1 3.202836413221e-2 -1.843146178444e-3 1.473559056767e-2 -3.350689686090e-2 3.207200015468e-2 -4.089993881099e-3 3.474645478927e-2 -1.003230369299e-2 -8.186573000174e-2 -1.030993972491e-2 -6.398592020404e-4 -7.293953576308e-3 4.832588657019e-2 4.929462871892e-2 -3.149920706052e-2 -2.118101679916e-2 -6.638883407801e-2 -1.113525913444e-3 -8.153549187200e-2 -3.781181885632e-2 6.994887813224e-2 2.434166543693e-2 -3.144936440537e-2 -6.913151684094e-2 9.537125223070e-2 9.310356212790e-3 -9.469752803494e-2 -3.644311071219e-3 3.708433519998e-2 8.246204536455e-2 3.958676194684e-2 -6.930517106010e-3 
6.982917679705e-3 -1.707549443907e-2 6.270035477160e-3 -3.197062270581e-3 5.017044185184e-3 -1.631666956870e-2 1.880890862701e-3 -8.911993730130e-2 6.390753005519e-2 3.535731791957e-2 5.195302584749e-2 3.306099399580e-2 -7.692197663761e-2 -5.405662033584e-2 3.680874913563e-3 3.466797845341e-2 -1.440768912242e-2 -1.131953590828e-2 9.689803601896e-3 -5.499478757993e-3 2.250656583305e-2 -2.157199481823e-2 4.167989060737e-2 -4.173396757345e-2 2.091689335220e-2 2.833443677792e-2 -1.719099630444e-3 1.878233264606e-2 -1.265591721692e-2 2.969621881138e-2 3.749852412979e-2 -9.782916441136e-2 -2.644282225839e-2 -4.296538680750e-2 3.481703871952e-2 -2.603957001685e-2 6.501486106513e-2 -2.388612530925e-2 -3.000332973325e-4 -4.492027428500e-2 5.022735855339e-2 2.817279468060e-2 -7.847161825732e-2 -9.591858984644e-2 1.752412582129e-2 -7.937346534719e-3 2.435998835534e-2 3.466269349204e-2 -6.753587885749e-2 -6.315800547009e-2 2.446575489256e-2 6.380759353572e-2 6.383605784739e-2 -1.397981122399e-2 8.156660755110e-2 
-4.870354103315e-2 -1.717205812299e-2 -8.039097669425e-2 1.767924073693e-2 7.680853478691e-3 -1.272706286031e-2 -1.348933570271e-2 3.878845025129e-3 6.002158393274e-2 -4.321097754759e-2 -6.095967603099e-2 -8.816012138103e-2 -7.013821308809e-2 3.536587537707e-3 8.708045688127e-2 -6.135508329989e-2 5.685499608353e-2 -1.022874344316e-1 3.891835632878e-2 2.342198602971e-2 2.040715175195e-2 -4.923763849818e-2 -1.150578544299e-2 -6.994427451860e-2 -1.544732405298e-2 5.944670102088e-3 1.327383096296e-1 3.677504461483e-2 7.795902871626e-3 -5.326191040654e-2 -2.271411148362e-2 -6.824298646407e-3 4.121571262163e-2 -1.131351339601e-2 -2.366801900442e-2 8.229115899479e-2 -1.136014626850e-1 -3.766666193414e-2 -9.535341696943e-2 7.005051562905e-3 -2.202461985891e-2 1.069426950393e-1 5.581898361848e-3 2.167004855536e-2 -6.348846298461e-2 -6.778609607293e-3 -2.850060948650e-2 1.593773017040e-2 -3.107133352911e-2 -3.136349688576e-2 -2.522778063884e-2 -2.346682405536e-2 7.719935055581e-4 1.072095928489e-2 1.815925387260e-2 
1.151830256338e-2 6.446480488114e-2 -2.120600680339e-2 -5.646761183557e-3 -6.673199558109e-2 8.693782243002e-2 1.012911165876e-2 1.188968404014e-1 -8.113064565597e-3 -4.063122490844e-2 -8.633451341558e-2 5.016369699278e-2 -4.130550851325e-2 1.294715575155e-1 -3.126370101024e-2 3.571756535625e-2 -1.268486028786e-2 -6.274697819946e-3 -1.238507152567e-3 -1.376417333780e-2 7.909479629379e-3 3.865750824022e-2 -6.532612112636e-2 5.849697385518e-2 7.427574345692e-3 9.759767249384e-3 -3.707838362473e-2 9.262862716206e-3 -9.763222367485e-3 1.167001898193e-2 -2.606034977756e-3 4.729197616861e-2 -8.397923571321e-2 -2.920802986833e-2 3.126575922122e-2 2.819869107274e-2 -1.251176446701e-2 -6.606777627938e-2 -3.560644032536e-2 5.089066163929e-3 -2.176584703012e-2 1.256878313105e-2 1.125627647775e-2 -1.389998959308e-2 7.111557378661e-3 -1.787301886929e-4 -1.425282607662e-2 -4.407707745775e-2 -2.645866911725e-2 4.129306947679e-2 2.543212307760e-2 1.700383898863e-2 1.001672437404e-2 3.220609831618e-2 8.560787482161e-3 
-7.382916248149e-3 -2.079619378035e-2 1.658621013705e-2 1.247040128141e-1 3.283673474582e-2 -2.459315189203e-3 -4.669072980334e-2 1.829446129961e-2 -1.253931886451e-2 -1.036345306980e-2 7.006938691578e-2 -2.023379067912e-2 -9.857959663833e-3 2.393474196477e-2 -1.824789694493e-2 -1.259865277124e-2 -5.464557826641e-2 1.317046279440e-2 8.365280105605e-2 5.943230627791e-2 -2.090834772935e-2 -3.139080017044e-2 4.349333579629e-2 -1.753611880632e-2 8.025287554423e-2 8.290997026811e-3 -2.433972891938e-3 -1.186317869356e-1 -1.548874588760e-2 -1.482236064381e-2 8.760448302739e-2 -6.419110086903e-2 3.207270877767e-2 1.295599630950e-2 6.150782964852e-2 6.161540242225e-2 -5.471635222902e-3 -1.279300593105e-1 8.462222115820e-3 -8.544235774033e-2 5.040292515515e-2 -1.774317351016e-3 6.708346334360e-2 -5.006513647203e-3 7.241411563776e-3 -1.302211317267e-2 5.291548265256e-2 4.401014165020e-3 4.321667798078e-2 -1.133856440709e-1 2.357963650313e-2 -2.895386017292e-2 4.087953755708e-2 -7.374916086469e-3 -3.658991575507e-2 
-3.983322462074e-2 3.005264314008e-2 -2.316939354691e-2 5.871334221473e-2 -7.641794920538e-2 -5.223198858607e-2 -4.765494804381e-2 4.834564669859e-3 8.454218951064e-2 9.704200591347e-2 1.722158556169e-2 -6.774839087842e-2 -5.504215529511e-2 2.971152258518e-2 3.486936893800e-2 8.538980895019e-2 1.299990710167e-3 2.648918316799e-2 -5.059606645739e-3 -4.015130876884e-2 8.517791572359e-2 4.597337582359e-2 -8.800097924268e-5 -9.388022348264e-2 -1.176846273554e-1 -9.482364130727e-3 2.617349774857e-2 5.300977202704e-2 3.137713538197e-2 -4.972129286046e-2 -8.270436175294e-3 -2.659992696002e-2 4.455029595653e-2 -4.391590697123e-2 3.260526652294e-2 -3.832413862744e-2 -2.883325912506e-2 3.127933327915e-2 -3.397515315597e-2 -2.133570143637e-2 -3.597038095861e-3 -1.139530895735e-2 -5.934323867893e-2 -1.032938563469e-2 -6.586565955005e-2 3.581325726264e-2 6.830119262638e-3 -3.668913166317e-2 9.835747110162e-3 -7.232315936251e-3 6.993629618885e-3 -1.448711961856e-2 5.595712344980e-2 -1.396532225936e-2 4.008297591136e-2 
-3.034991756042e-2 -7.381302880377e-3 1.951447036831e-3 6.440181379996e-2 -1.460498217041e-2 2.828816427800e-2 -3.839978894945e-2 -1.573300778083e-2 -1.549843330513e-2 2.956942776305e-2 -2.166362241482e-2 -8.529739611801e-3 3.423769701437e-2 -1.159960568707e-2 2.430804820843e-2 -2.856923913802e-2 -1.420986901003e-2 1.402530571025e-2 7.968329775936e-2 1.472429570944e-4 -2.261374319328e-3 -2.590133930349e-2 3.964870639018e-2 7.133545239484e-3 -4.654804860026e-2 -8.686602726040e-3 7.931382662312e-3 -7.942123187689e-2 1.008968745315e-2 -5.636422495536e-3 3.601487831415e-3 -3.611465490527e-2 3.950820948258e-2 3.627531760753e-2 4.332523435205e-2 -1.893534138649e-2 -4.790983544937e-2 -1.427793142916e-2 2.577495226986e-2 -4.287116611591e-3 2.241380544231e-2 -5.633437929649e-3 6.369023388240e-5 -2.784206282321e-2 1.416740251619e-2 -2.985066006739e-2 -3.719485745322e-2 2.406105392285e-2 3.781440857380e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.653670972394e-2 1.398136847065e-1 -1.109810929755e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.734877984028e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.841850411152e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.734877984028e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016013314080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956761654245e-1 5.085177867167e-1 4.658425479488e-1 7.499420601790e-1 4.561519441833e-1 4.992773004398e-1 1.894613676829e-1 4.874021418011e-1 4.886363070542e-2 3.142471132429e-2 6.787677051084e-3 3.116473340298e-2 4.550124722036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022544692216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031539867784e-1 5.035495778754e-1 4.684069290869e-1 7.635054709938e-1 4.581855006519e-1 4.728372235464e-1 1.830928823929e-1 5.074149588326e-1 4.623585888559e-2 2.654578259647e-2 5.729240556220e-3 3.503178495950e-2 4.885549506008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989011249806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891127148547e-1 5.861751263066e-1 3.920125496280e-1 5.792230271970e-1 4.007650364015e-1 5.364578795518e-1 3.059364968526e-1 5.100566916236e-1 4.958783751170e-2 6.446550090167e-2 6.211125819839e-2 5.683448994986e-2 5.627264082907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033415224677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158122852959e-1 4.989671741470e-1 4.701019306558e-1 7.519133246392e-1 4.929452885762e-1 4.930816574604e-1 1.954882086856e-1 4.559475046346e-1 4.789798133376e-2 2.823067566026e-2 1.254933146246e-2 2.583542058960e-2 4.464444153605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012824986344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961457257711e-1 5.083907379095e-1 4.561006978495e-1 7.569966323813e-1 4.589696635941e-1 5.004256009955e-1 1.887249686470e-1 4.866535896591e-1 4.752494057179e-2 3.032038644370e-2 6.690322899832e-3 2.943059373487e-2 4.645112588676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996801528800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003260863606e-1 5.810761651713e-1 4.041286634775e-1 5.922333685280e-1 3.974350563763e-1 4.877829387373e-1 2.935048816924e-1 5.554692009728e-1 5.633873694472e-2 5.560052470031e-2 6.061476584930e-2 6.272593094260e-2 4.956520904687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984031983736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967149052682e-1 5.840414889597e-1 3.970595166343e-1 5.828041810042e-1 3.879398204361e-1 4.999759112681e-1 2.886233099320e-1 5.640938477497e-1 5.352136921396e-2 5.030067144530e-2 6.453259913786e-2 6.427753363516e-2 5.014682905179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017600188341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904027979225e-1 5.103282922568e-1 4.580208983768e-1 7.588525111116e-1 4.592222794318e-1 4.967613657867e-1 1.923657875057e-1 4.876335732238e-1 4.759530628382e-2 3.154096974652e-2 7.050724002549e-3 3.081199326319e-2 4.701368942964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989365746057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797655668711e-1 5.178345791336e-1 4.561799472609e-1 7.506600890271e-1 4.329454181871e-1 4.969008567355e-1 1.816711789263e-1 5.108929783629e-1 4.717373495573e-2 3.069310199827e-2 3.855552622679e-3 3.417021293656e-2 4.662252903951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998747976373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764873996660e-1 5.201285000804e-1 4.440599207913e-1 7.533002853434e-1 4.539378894595e-1 5.028449347822e-1 1.793054117528e-1 5.010151394987e-1 4.663290093071e-2 3.498363221329e-2 3.459585651037e-3 3.415902731583e-2 4.843334888807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009001870023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952915671378e-1 5.097776111274e-1 4.288697817288e-1 7.470731037096e-1 4.722470677020e-1 5.154804554115e-1 1.886910194988e-1 4.858537228971e-1 4.645633295794e-2 3.476863594010e-2 6.516674034861e-3 2.885716043220e-2 4.911873744475e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975567580469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921580642921e-1 5.840696018039e-1 4.064359853788e-1 5.721270812450e-1 3.814904842418e-1 5.395949753549e-1 2.986065725964e-1 5.222858066959e-1 4.960160352336e-2 5.712933182236e-2 6.815520789776e-2 5.317257373590e-2 5.074029188092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019618867558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980978213876e-1 5.063798711826e-1 4.622671173378e-1 7.692642230499e-1 4.521309203011e-1 4.989526304634e-1 1.794067783282e-1 4.914882218291e-1 4.828970437021e-2 3.180588816917e-2 4.295464550983e-3 3.037975883193e-2 4.686046775606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019446636512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008906006661e-1 5.050870136416e-1 4.669539575718e-1 7.595975243257e-1 4.611588365396e-1 4.736200492943e-1 1.834664588847e-1 5.068036577574e-1 4.530078719781e-2 2.704303673626e-2 5.254586785432e-3 3.561085223952e-2 4.865927487146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996231578603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935661155188e-1 5.821005160004e-1 3.947943488057e-1 5.939692260752e-1 4.107854541393e-1 5.325961866416e-1 3.039488708374e-1 4.960324866366e-1 5.051343481782e-2 6.337013528530e-2 5.947607748038e-2 5.799032548244e-2 5.708840088170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033783496391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152861383997e-1 4.982823197542e-1 4.673153496330e-1 7.565682605195e-1 4.810583738660e-1 4.957264830647e-1 1.968107858280e-1 4.625047053629e-1 4.781021437797e-2 2.977933034177e-2 1.116013666927e-2 2.548381258878e-2 4.599758598533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013533618606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946519370537e-1 5.101135339770e-1 4.533169626987e-1 7.554556142061e-1 4.680192163666e-1 5.061158214225e-1 1.848946360087e-1 4.798460153077e-1 4.731372469218e-2 3.292800795045e-2 5.874765612148e-3 2.847097953107e-2 4.653240377902e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993853163695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957610724432e-1 5.832824726156e-1 3.886978237663e-1 5.994791606797e-1 3.969713849492e-1 4.978745641586e-1 2.930553621966e-1 5.533536696791e-1 5.834741040526e-2 5.886714843403e-2 5.683912801493e-2 6.093156229529e-2 5.039240405709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979528177383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964755116610e-1 5.842460866879e-1 4.077302363059e-1 5.651126622617e-1 3.927206579300e-1 4.991868076789e-1 2.961345473438e-1 5.578041162583e-1 5.126844809391e-2 4.670210266155e-2 6.899406700239e-2 6.458481785908e-2 4.856811563827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012876892633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908244037957e-1 5.111327270522e-1 4.622077221281e-1 7.480553609932e-1 4.675293325531e-1 4.969949189141e-1 1.970991081581e-1 4.775636605795e-1 4.771656419180e-2 3.057576525805e-2 8.348317526847e-3 2.915253887723e-2 4.567647260471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997253801997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791548887116e-1 5.182414167623e-1 4.470867740252e-1 7.603282713644e-1 4.450304606794e-1 5.068315255038e-1 1.746596973791e-1 5.018945977153e-1 4.800760524523e-2 3.258473744492e-2 2.079562337334e-3 3.455746373206e-2 4.679680109603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999624319898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831440380562e-1 5.161939570417e-1 4.447068010471e-1 7.559004557213e-1 4.506102017557e-1 4.996893864709e-1 1.784382056032e-1 5.053418387668e-1 4.558381023620e-2 3.337840958399e-2 3.067144646912e-3 3.478835142742e-2 4.878171954077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994520527616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785965210902e-1 5.194313436744e-1 4.384883060650e-1 7.480411077283e-1 4.475572123053e-1 5.053629387695e-1 1.809683529088e-1 5.084008867218e-1 4.556487625205e-2 3.329640297193e-2 3.012647818012e-3 3.563002017188e-2 5.016991113866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015803391266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941466599835e-1 5.098965088299e-1 4.519183915040e-1 7.537934734879e-1 4.875858170301e-1 5.030205649644e-1 1.894815242998e-1 4.658140591863e-1 4.657473398024e-2 3.222293093692e-2 8.285980651876e-3 2.666112463180e-2 4.640162177895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011230181674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974782540515e-1 5.081794447580e-1 4.514655784452e-1 7.387087711494e-1 4.731440101027e-1 5.020830748313e-1 1.952072773281e-1 4.822959321594e-1 4.662090317247e-2 3.422224050402e-2 7.479973457744e-3 2.717727533470e-2 4.716744637964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024373433756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996325520749e-1 5.051188483472e-1 4.651322987141e-1 7.734195229702e-1 4.560890749037e-1 4.788895987111e-1 1.788279062749e-1 5.052462750607e-1 4.662261207744e-2 2.660003620336e-2 5.245395360282e-3 3.464124040082e-2 4.890807265759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985658416491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919142314381e-1 5.881071507619e-1 3.861920781739e-1 5.589700858979e-1 4.251262896363e-1 5.441564853897e-1 3.011905697522e-1 5.077389154832e-1 4.704567194592e-2 6.398634983076e-2 6.853895098801e-2 5.003217228734e-2 5.265946490561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974178835759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873673746504e-1 5.899786704060e-1 4.004254966098e-1 5.934535157956e-1 3.650102890788e-1 5.422742929354e-1 2.850909729318e-1 5.307011512382e-1 5.240835368429e-2 5.417216164061e-2 5.436201615143e-2 6.591618775913e-2 5.301835287764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983130567718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983381890927e-1 5.805677324541e-1 4.037386429603e-1 5.852163018986e-1 3.986414659578e-1 5.342527248676e-1 2.959350606044e-1 5.083891450518e-1 5.010469437273e-2 5.722932696321e-2 6.445176282807e-2 5.456270658520e-2 5.170281408127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990709579399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962111881291e-1 5.806498664046e-1 3.992529972830e-1 5.871109450800e-1 4.074023854486e-1 5.309028583397e-1 3.011922588375e-1 5.039304431721e-1 5.015137497349e-2 6.420291468233e-2 6.065503011570e-2 5.442464702775e-2 5.462266990505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033411811789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160667186414e-1 4.970934755045e-1 4.653898969889e-1 7.805568469471e-1 4.632909322068e-1 4.752131147895e-1 1.735697899387e-1 5.021783753087e-1 4.695841802422e-2 2.675277189903e-2 5.948921210720e-3 3.200994273732e-2 4.838260759208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999816140192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758645166099e-1 5.177578647679e-1 4.479147836459e-1 7.533563039899e-1 4.455022497125e-1 4.970771308831e-1 1.835071446114e-1 5.097914012600e-1 4.632660067567e-2 3.389855964167e-2 2.583549333840e-3 3.793893669770e-2 4.829709836232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994381170389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794075697456e-1 5.174531378498e-1 4.575897725905e-1 7.468208879394e-1 4.371149679910e-1 4.938545645045e-1 1.853297330181e-1 5.106563512204e-1 4.688869519583e-2 3.201717479566e-2 4.361252823716e-3 3.595128872895e-2 4.693577398539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011831176884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936063227433e-1 5.096708218834e-1 4.408641751223e-1 7.557863439064e-1 4.707780126818e-1 5.150325223937e-1 1.845772840526e-1 4.781096735975e-1 4.954586041898e-2 3.494731110325e-2 5.355607267057e-3 2.774784531911e-2 4.580939639493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010155421623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976633169752e-1 5.079906559383e-1 4.420606247783e-1 7.602889465418e-1 4.625868933022e-1 5.149030429917e-1 1.794012795255e-1 4.829111305543e-1 4.982325911176e-2 3.357934410355e-2 4.716234932336e-3 2.868427296801e-2 4.554641989955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972816206263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913864003292e-1 5.860321668848e-1 4.055641894929e-1 5.737568674642e-1 3.842860467187e-1 5.353028237149e-1 2.963626455986e-1 5.232786331289e-1 5.050507743208e-2 5.634808821261e-2 6.432030823077e-2 5.495488721154e-2 5.071807184384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995393391858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816152999527e-1 5.155455022864e-1 4.623895578473e-1 7.499658031219e-1 4.462852181341e-1 4.912479224243e-1 1.882122368925e-1 4.950896645390e-1 4.797157770851e-2 3.389032497095e-2 5.155785955313e-3 3.270630871211e-2 4.531818931305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997399520755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835720480236e-1 5.149115465306e-1 4.515423776902e-1 7.580172724156e-1 4.546059767103e-1 4.914708877178e-1 1.816272135459e-1 4.989614173452e-1 4.627777016250e-2 3.139492193252e-2 4.624106464575e-3 3.364603395381e-2 4.674794826266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000397855456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800217360132e-1 5.178486656639e-1 4.506601274094e-1 7.604634605821e-1 4.588133389726e-1 4.962991489083e-1 1.758147951410e-1 4.958827038690e-1 4.622137108780e-2 3.395663457687e-2 2.788016174945e-3 3.376775860219e-2 4.786009845477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996368713542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829331148673e-1 5.166214464514e-1 4.550804294610e-1 7.628657070651e-1 4.440549147078e-1 4.963229788627e-1 1.726797542997e-1 5.018299253111e-1 4.758157450667e-2 3.496559439626e-2 1.946287517030e-3 3.285024055666e-2 4.663674553927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000322913023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829598360664e-1 5.147513716865e-1 4.522431143060e-1 7.637325922640e-1 4.470854770969e-1 4.926452117473e-1 1.771205608797e-1 5.048522599352e-1 4.590217998136e-2 3.420871262292e-2 3.472158479447e-3 3.362636190061e-2 4.772307605683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998466963018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872463464792e-1 5.137974036181e-1 4.523125420453e-1 7.651160447181e-1 4.532500143680e-1 5.026849597726e-1 1.683997446974e-1 4.921381041648e-1 4.840327463063e-2 3.495575471461e-2 2.911823834759e-3 3.219277515038e-2 4.505817482448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000592175876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875167477781e-1 5.132788595358e-1 4.484456899466e-1 7.706810163360e-1 4.555068056768e-1 5.041825770027e-1 1.680782335299e-1 4.900534819886e-1 4.838516300923e-2 3.543016614449e-2 2.082038652479e-3 3.172250374948e-2 4.522889252561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992284304832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798248085308e-1 5.170516025049e-1 4.510828822782e-1 7.456674201847e-1 4.470156191450e-1 5.032720577247e-1 1.894253041058e-1 4.937023973806e-1 4.892886062826e-2 3.571199328467e-2 3.672175505916e-3 3.146579142172e-2 4.546339213665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012971809879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923655345929e-1 5.098494024144e-1 4.814510394435e-1 7.404515657212e-1 4.412556451097e-1 4.634060633240e-1 2.004402566293e-1 5.218458400628e-1 4.542147030165e-2 2.457512265292e-2 8.251256830212e-3 3.575655420764e-2 4.790205858884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999861969892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778493137346e-1 5.181429648721e-1 4.450067138456e-1 7.599621388648e-1 4.455355753756e-1 5.032993119549e-1 1.765655400129e-1 5.068273555060e-1 4.729327831436e-2 3.352170876245e-2 2.306019849475e-3 3.596242548389e-2 4.758962331550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992819516613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807895004792e-1 5.184240974863e-1 4.471216049236e-1 7.460989016539e-1 4.480294782596e-1 4.999123765454e-1 1.835041185922e-1 5.046577718605e-1 4.705331130624e-2 3.298549934997e-2 4.212569398478e-3 3.274622753469e-2 4.728405922268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014564614971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995437515047e-1 5.055445015616e-1 4.958132918710e-1 7.352901404086e-1 4.480407857281e-1 4.504891765132e-1 2.038265566137e-1 5.147601261399e-1 4.490250274233e-2 2.434108300474e-2 9.914959111989e-3 3.499647746796e-2 4.710126230291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994664984652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768964379463e-1 5.186472388868e-1 4.497518359764e-1 7.427373382722e-1 4.424973321013e-1 5.042170534985e-1 1.915079590377e-1 5.015541660639e-1 4.844655632363e-2 3.529581764311e-2 4.628395529949e-3 3.267776330470e-2 4.580709006745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992192930783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760414066235e-1 5.214494623780e-1 4.407665389912e-1 7.500893734913e-1 4.433149365717e-1 5.058068896007e-1 1.783151653582e-1 5.113335744300e-1 4.772537940962e-2 3.283470674434e-2 2.628159278855e-3 3.381006894363e-2 4.807726896222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998229353645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754449492650e-1 5.203274745921e-1 4.499003770833e-1 7.513053846825e-1 4.388655640468e-1 5.003933460900e-1 1.794244967959e-1 5.134559462133e-1 4.729734915474e-2 3.246996107828e-2 2.636441376960e-3 3.862078941042e-2 4.808727385578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024754171628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065632653800e-1 5.000324871022e-1 4.837785330619e-1 7.691753074810e-1 4.521839035693e-1 4.604951442201e-1 1.830760036984e-1 5.074519515977e-1 4.553701685052e-2 2.570012739520e-2 7.900721112733e-3 3.546274935833e-2 4.739696080088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996372086989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791225243770e-1 5.180800602451e-1 4.494299688561e-1 7.583665263713e-1 4.460243830025e-1 4.998776231079e-1 1.787944104642e-1 5.034750498964e-1 4.681918250609e-2 3.395362948311e-2 2.537650798526e-3 3.246224694959e-2 4.742883093101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995656925670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833541057071e-1 5.161790279881e-1 4.483475010000e-1 7.597240304861e-1 4.490998292192e-1 5.013829491029e-1 1.760075795501e-1 4.993973257222e-1 4.761304668932e-2 3.354177687087e-2 3.129558182327e-3 3.139841190900e-2 4.648178324230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003143976753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835370330658e-1 5.152894297457e-1 4.542804788292e-1 7.519834874704e-1 4.468567643243e-1 4.992985154279e-1 1.796012863156e-1 5.038301605326e-1 4.825256385396e-2 3.307126986897e-2 3.592447896149e-3 3.698970095683e-2 4.656083846546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021817070192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029608711346e-1 5.035688419887e-1 4.935147763919e-1 7.516040359759e-1 4.535376082627e-1 4.530349765449e-1 1.940791345856e-1 5.090699230850e-1 4.477780669054e-2 2.404152800611e-2 9.020346199894e-3 3.535573177620e-2 4.725148954981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995244425222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814001935451e-1 5.166814161498e-1 4.510440667992e-1 7.534598581936e-1 4.459139721448e-1 5.027574233659e-1 1.803805376641e-1 4.990515707148e-1 4.822296976459e-2 3.478965947638e-2 3.465803110938e-3 3.196287141889e-2 4.611408287344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995670510513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843990645037e-1 5.162891957107e-1 4.503084944838e-1 7.648525560146e-1 4.537634749709e-1 4.972503958638e-1 1.691049716748e-1 4.984981718831e-1 4.673125563163e-2 3.273038302761e-2 2.160321208374e-3 3.225398346560e-2 4.732824207449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993045458118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784041058771e-1 5.189984305744e-1 4.507048780647e-1 7.519479100136e-1 4.482209966809e-1 4.955672895637e-1 1.813652658847e-1 5.036835623834e-1 4.737429919948e-2 3.227718853298e-2 3.927607424566e-3 3.385958738193e-2 4.671433653650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996221073538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799469519125e-1 5.169323238142e-1 4.668350920541e-1 7.459964397804e-1 4.466090633401e-1 4.852567616581e-1 1.917065089903e-1 4.966400699080e-1 4.770668551702e-2 3.372832940141e-2 6.206655081183e-3 3.340791797057e-2 4.524827410960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011503584886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929912413298e-1 5.092690438213e-1 4.783994251095e-1 7.509842270990e-1 4.492831023230e-1 4.633253496606e-1 1.926776780596e-1 5.137873395525e-1 4.504302287324e-2 2.570145498729e-2 7.922767959912e-3 3.421317411856e-2 4.790575799143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995847840280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810468600516e-1 5.171623129634e-1 4.460133819875e-1 7.498548195413e-1 4.534613615943e-1 5.051481423705e-1 1.816893551622e-1 4.965859530915e-1 4.769281984833e-2 3.431122625821e-2 3.916741987290e-3 3.303624368890e-2 4.592862173483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997590175169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808849425380e-1 5.174207924018e-1 4.481268624146e-1 7.684290055389e-1 4.502919072073e-1 5.027843237411e-1 1.697794157186e-1 4.977071684582e-1 4.834036424357e-2 3.364340020064e-2 1.973997785200e-3 3.188025933250e-2 4.632773558872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001541653426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765658907792e-1 5.196568461382e-1 4.553365814700e-1 7.569144314112e-1 4.500615679748e-1 4.910754451508e-1 1.823565016680e-1 5.023893382648e-1 4.612364668723e-2 3.552949711469e-2 3.736310077376e-3 3.398177778934e-2 4.781381890032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003642230640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840979640031e-1 5.148757035180e-1 4.529093469278e-1 7.568177367713e-1 4.545607765084e-1 4.924273102526e-1 1.795581732059e-1 5.015519715883e-1 4.621369953946e-2 3.290273567182e-2 3.876379634058e-3 3.634792836592e-2 4.750250465363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995251178294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768784044584e-1 5.190037992743e-1 4.449662756893e-1 7.498179316264e-1 4.388035150636e-1 5.075919815631e-1 1.824502315376e-1 5.080788846149e-1 4.823614119107e-2 3.409112096341e-2 3.007245928925e-3 3.558959373132e-2 4.673605265127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016732577363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981134349381e-1 5.073309409990e-1 4.394588186519e-1 7.618015616809e-1 4.712692395618e-1 5.126403452583e-1 1.841889306161e-1 4.798765996991e-1 4.835399035444e-2 3.421712732997e-2 5.427017663675e-3 2.690053742346e-2 4.715403318653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986094653349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903686677286e-1 5.867380252792e-1 3.881369808184e-1 5.851686084467e-1 3.887636026344e-1 5.486194320509e-1 2.943418661105e-1 5.202357857210e-1 5.189531887468e-2 5.974641227601e-2 6.101467094124e-2 5.726292129064e-2 5.380236117630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018462555047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944745992601e-1 5.085088636447e-1 4.897508187314e-1 7.450184856117e-1 4.498460941898e-1 4.564876693891e-1 1.988363095065e-1 5.112404720278e-1 4.502985724693e-2 2.422473534973e-2 8.876499347054e-3 3.865490761574e-2 4.751324312632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013858998504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900578343665e-1 5.132972519846e-1 4.704182797069e-1 7.669145605647e-1 4.348520653060e-1 4.754442197304e-1 1.717798125695e-1 5.257246320237e-1 4.698651149385e-2 2.609359407429e-2 4.014108450444e-3 3.867333121206e-2 4.960279702092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977655338269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944243553476e-1 5.865069743523e-1 3.777426753208e-1 5.798609982525e-1 3.957121537165e-1 5.508273020443e-1 2.915085782631e-1 5.214185157311e-1 5.022754994722e-2 6.100194460334e-2 6.379565516117e-2 5.132925824598e-2 5.329937728270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015831274875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962421548516e-1 5.075171018316e-1 4.458755664742e-1 7.574456377927e-1 4.790196067431e-1 5.057141819403e-1 1.901935252829e-1 4.735906918631e-1 4.665684067842e-2 3.380123769726e-2 6.941279129297e-3 2.599161671689e-2 4.684183387364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011884441767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937634783403e-1 5.086790651489e-1 4.625597748877e-1 7.605759432179e-1 4.602262254212e-1 4.953794494451e-1 1.869547646978e-1 4.828140607777e-1 4.824254039686e-2 3.078955886571e-2 7.664735036890e-3 2.866330706267e-2 4.557153846826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995448729868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781720589056e-1 5.189880120003e-1 4.413770856120e-1 7.518691904646e-1 4.535868570660e-1 5.023676921154e-1 1.779271853203e-1 5.060062626358e-1 4.590352257515e-2 3.296584258152e-2 2.939377887863e-3 3.418434193031e-2 4.916130077332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995545103368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802947546655e-1 5.173779140011e-1 4.410033866849e-1 7.530504763430e-1 4.606422170825e-1 5.022356938506e-1 1.795161245093e-1 4.981756455794e-1 4.546732323484e-2 3.326881484122e-2 4.007266084103e-3 3.228930625998e-2 4.821618023214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014748178325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002248166354e-1 5.070699073095e-1 4.607799268923e-1 7.516222210924e-1 4.616658849836e-1 5.088867334633e-1 1.846324080978e-1 4.773515288292e-1 4.971101806769e-2 3.523492891252e-2 5.554845234014e-3 2.720459361997e-2 4.480936518708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039429699186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.105563808980e-1 5.042003746511e-1 4.808386529869e-1 7.602267456809e-1 5.002874424597e-1 4.878684895683e-1 1.871116435828e-1 4.481073665791e-1 4.832149119825e-2 2.901115972560e-2 1.308188265726e-2 2.432674190419e-2 4.549132729347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975653367870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978265724623e-1 5.869583230126e-1 4.193263412519e-1 5.494757133520e-1 3.976554581853e-1 5.053039104348e-1 2.890709721134e-1 5.538550087658e-1 4.971156122827e-2 4.260375550929e-2 7.197255931293e-2 6.428516246682e-2 4.760802977454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996853993917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968275958499e-1 5.831160032996e-1 3.754138598715e-1 6.090396300566e-1 4.062259457562e-1 5.115782395095e-1 2.881673795589e-1 5.412303326323e-1 6.122424438907e-2 6.652798676873e-2 4.986758215503e-2 5.752910570686e-2 5.010608836309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023871411745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013742713094e-1 5.057717293053e-1 4.600149710531e-1 7.617428763844e-1 4.544866289769e-1 5.064983180148e-1 1.771859364359e-1 4.920456395702e-1 4.946653068064e-2 3.458662272917e-2 3.212670387223e-3 3.004739365953e-2 4.743782323878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992154254654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015692409776e-1 5.794472619163e-1 4.107963551178e-1 5.943116443148e-1 3.761106858588e-1 5.306891413053e-1 2.978134958474e-1 5.221177374820e-1 5.280806694261e-2 5.447129660050e-2 5.775177539076e-2 6.058812688108e-2 5.367942601860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980735648307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.915004855927e-1 5.869197174027e-1 3.816030556957e-1 5.561547260590e-1 4.245111964019e-1 5.426384753499e-1 3.055320597756e-1 5.069663841298e-1 4.652585870607e-2 6.515249266290e-2 6.860862006974e-2 5.059949487471e-2 5.402308158630e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019893859164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018536215225e-1 5.045819486313e-1 4.621042186431e-1 7.705348886591e-1 4.533671729713e-1 4.795088862219e-1 1.762545791816e-1 5.092526845003e-1 4.634460367921e-2 2.704276984325e-2 4.702801440231e-3 3.523730140779e-2 4.910838246270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994959509171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793848317537e-1 5.169586998490e-1 4.564310102788e-1 7.538695308398e-1 4.413289524744e-1 4.952868093992e-1 1.803341981289e-1 5.066198856829e-1 4.751401951229e-2 3.069681144563e-2 3.486888021848e-3 3.649425413771e-2 4.655361764670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976067392358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887086624403e-1 5.901893272746e-1 3.921671999047e-1 5.516259419184e-1 4.197687925188e-1 5.454586083237e-1 2.949595299688e-1 5.160753349511e-1 4.681322953645e-2 5.945275754012e-2 6.961341112894e-2 4.924745478489e-2 5.198714206711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997688612819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017681931859e-1 5.791089625700e-1 3.965105592474e-1 6.035957896832e-1 3.960463513662e-1 5.341572102864e-1 2.917533001254e-1 5.124329481389e-1 5.223469761715e-2 5.925501488459e-2 5.525355240671e-2 5.921954671099e-2 5.635248659607e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019211680357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.017548642178e-1 5.037137592066e-1 4.884372889438e-1 7.581689220496e-1 4.509279105807e-1 4.547436150151e-1 1.879306096756e-1 5.128921172729e-1 4.542956660270e-2 2.527016790808e-2 6.969937633841e-3 3.515732241153e-2 4.781559883884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995208706511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.861571605084e-1 5.150273198551e-1 4.531423025267e-1 7.533614380393e-1 4.497979914530e-1 4.935581528923e-1 1.785446907274e-1 5.031441109483e-1 4.655456532096e-2 3.158550465902e-2 3.812465365246e-3 3.357016514320e-2 4.695283907249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975551491956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.867380193049e-1 5.911525397336e-1 4.045895274495e-1 5.576780430953e-1 3.935558408713e-1 5.387291482598e-1 2.986365304735e-1 5.259495258786e-1 4.838717302669e-2 5.725440662375e-2 6.866280148487e-2 5.345022190026e-2 5.076771385419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026922228889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026830473232e-1 5.078579573567e-1 4.328868699305e-1 7.732377167338e-1 5.055016396523e-1 5.204748726911e-1 1.725851190752e-1 4.517779961105e-1 4.895428999433e-2 3.223458912943e-2 9.122203969796e-3 2.316722121060e-2 4.643870571144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995635668087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783619735251e-1 5.177211946527e-1 4.560740362814e-1 7.465294645805e-1 4.398002363988e-1 5.063781214710e-1 1.852708589197e-1 4.989590407248e-1 4.986630440574e-2 3.602004489878e-2 2.983644861684e-3 3.235954769420e-2 4.531119967300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989823291095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782017449061e-1 5.186646989025e-1 4.488344729147e-1 7.519630417652e-1 4.432264393635e-1 5.029046114797e-1 1.775689708005e-1 5.052316186689e-1 4.751845935793e-2 3.296512933243e-2 3.111517464895e-3 3.319208253116e-2 4.644050360714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.034873218302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.196512746019e-1 4.962859366763e-1 4.788856928513e-1 7.452049776472e-1 4.845033910549e-1 4.828079569977e-1 2.045856814221e-1 4.637446619051e-1 4.758584951902e-2 2.571625837277e-2 1.392076866566e-2 2.756109893323e-2 4.441966965488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986652504943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836960482400e-1 5.876584715987e-1 3.883838887123e-1 5.884462004297e-1 3.959228856336e-1 5.369128465537e-1 3.027083054989e-1 5.138466371923e-1 5.070314134609e-2 6.313031540615e-2 5.793077158535e-2 5.929974289407e-2 5.801324985226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021605209774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043833198520e-1 5.035277611215e-1 4.721313650845e-1 7.627155730464e-1 4.587306250539e-1 4.696380648245e-1 1.826409914431e-1 5.058943279335e-1 4.584913999838e-2 2.679027527584e-2 5.459884250314e-3 3.511411579806e-2 4.872976609196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017255800985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980698060764e-1 5.057471475220e-1 4.672695930991e-1 7.530244967356e-1 4.471681591617e-1 4.929534733243e-1 1.940847520121e-1 4.966767044019e-1 4.799911009409e-2 3.059497271594e-2 6.379700511858e-3 3.144921015556e-2 4.583867517431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011095069143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915909450406e-1 5.096930565621e-1 4.607266094735e-1 7.508809807183e-1 4.495061235741e-1 4.937644027751e-1 1.975862743316e-1 4.938167080081e-1 4.793207835884e-2 3.058541314354e-2 7.829306501888e-3 3.117071637791e-2 4.601245427703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992201571031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990658236371e-1 5.795361722669e-1 4.070142963924e-1 5.800823968969e-1 3.981830702601e-1 4.729199879194e-1 3.024757857395e-1 5.655510683915e-1 5.278758904890e-2 4.800955491855e-2 6.849770971097e-2 6.681810140827e-2 5.126001444079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995933878289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056256298744e-1 5.765469529800e-1 3.944946698743e-1 6.061449474142e-1 4.078217921515e-1 4.743871050162e-1 2.935756427819e-1 5.525483123683e-1 5.645542612738e-2 5.519637314465e-2 5.941184402273e-2 6.261238308024e-2 5.111279945296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008639661827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928686004591e-1 5.092099740046e-1 4.583180190465e-1 7.519255539560e-1 4.474316883357e-1 4.981581270589e-1 1.945072779323e-1 4.923581552631e-1 4.838080252773e-2 3.262774726610e-2 6.256356697874e-3 3.087187918049e-2 4.572548009904e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014685236272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886419641960e-1 5.133923842413e-1 4.706532465595e-1 7.556023317619e-1 4.445812665207e-1 4.755874448864e-1 1.841895921635e-1 5.200023723426e-1 4.586024716544e-2 2.581343567431e-2 5.452885097219e-3 3.587900104290e-2 4.902906462019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998440116350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762752212125e-1 5.200477405169e-1 4.328126411537e-1 7.548789389898e-1 4.489565534133e-1 5.108319519181e-1 1.805467662244e-1 5.064249294210e-1 4.718141902192e-2 3.394424794257e-2 2.981110376358e-3 3.503476533697e-2 4.852383082203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995065346992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769759711722e-1 5.197577514650e-1 4.486620127545e-1 7.527513108984e-1 4.434650687401e-1 4.979942525710e-1 1.806850143640e-1 5.079319654146e-1 4.646757260267e-2 3.353892041470e-2 3.613158650467e-3 3.475473086807e-2 4.846761707650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017307406817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977921501008e-1 5.065582286392e-1 4.667215011907e-1 7.634247678006e-1 4.468349065437e-1 4.784314888038e-1 1.818165849732e-1 5.142611526456e-1 4.601471666537e-2 2.658954636533e-2 5.272629099165e-3 3.491429666790e-2 4.867543732162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994325080497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773602117502e-1 5.197538161476e-1 4.465912323753e-1 7.528210518945e-1 4.433805920434e-1 5.066465612380e-1 1.778033811305e-1 5.050442690360e-1 4.819521054873e-2 3.399822177808e-2 2.435294527056e-3 3.341438200104e-2 4.688085602631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993089832414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766385023619e-1 5.194978210663e-1 4.459350841735e-1 7.514271168190e-1 4.385663748558e-1 5.033652398714e-1 1.799881576251e-1 5.127133283739e-1 4.749681888356e-2 3.328878755657e-2 2.730870533849e-3 3.393217011403e-2 4.750956017876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998090884978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784902315743e-1 5.178293340280e-1 4.487535169142e-1 7.611073327427e-1 4.449720087296e-1 5.013360632612e-1 1.754697793612e-1 5.055491088004e-1 4.692196409814e-2 3.309405078571e-2 2.353607988303e-3 3.478875651646e-2 4.742513017776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997338142784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810292373598e-1 5.172123915443e-1 4.452606822637e-1 7.617003918556e-1 4.428626346956e-1 5.060285179720e-1 1.712615759095e-1 5.084431038267e-1 4.680258992494e-2 3.271170493638e-2 1.709550276145e-3 3.433995173639e-2 4.797581048239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020398333045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990068336579e-1 5.056601328398e-1 4.665126406057e-1 7.594636192802e-1 4.612759990985e-1 5.014073906928e-1 1.832148321098e-1 4.798487517530e-1 4.948544833380e-2 3.508121529188e-2 5.831204219377e-3 2.824799234730e-2 4.536227281457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993653493221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765423252441e-1 5.186753606802e-1 4.359274775891e-1 7.511598428959e-1 4.570324746882e-1 5.121540411071e-1 1.823944302597e-1 4.951526987480e-1 4.704207010521e-2 3.597942832429e-2 3.415411952468e-3 3.096013378404e-2 4.721779784228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017614828104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995606451929e-1 5.054793234772e-1 4.535283367546e-1 7.501194078686e-1 4.842823243233e-1 5.063901769042e-1 1.919658956032e-1 4.652137899876e-1 4.748426830468e-2 3.310261155711e-2 7.417894178423e-3 2.731711996981e-2 4.575303398215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995585634736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016272332106e-1 5.802896137222e-1 3.872769543679e-1 6.085322899543e-1 3.964301201326e-1 5.106159588824e-1 2.917047707280e-1 5.382541351694e-1 6.065042342528e-2 6.520700786159e-2 5.181388683681e-2 5.300300376789e-2 5.018023667743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014695617895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953907864687e-1 5.097098109121e-1 4.619687103085e-1 7.509054389364e-1 4.632247708920e-1 5.020054689647e-1 1.862470014520e-1 4.832324752173e-1 4.787851338157e-2 3.375626785753e-2 6.381892090492e-3 2.737734329608e-2 4.661713811747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985335171557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932867689898e-1 5.839889924840e-1 4.066934430957e-1 5.789575946019e-1 3.970866566198e-1 5.050407568093e-1 2.914996342273e-1 5.483509827739e-1 5.469099961315e-2 5.401547614482e-2 6.248866128068e-2 6.215379825488e-2 4.708140666200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995273665299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058829461041e-1 5.777471282229e-1 4.134240470928e-1 5.907312428437e-1 3.956647827811e-1 5.039208744848e-1 2.911739043931e-1 5.386118914947e-1 5.561828039985e-2 5.671594500402e-2 6.075807469444e-2 5.739709796111e-2 4.762744982232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018487761601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006480423744e-1 5.040593157516e-1 4.609651182365e-1 7.508472014834e-1 4.857410960186e-1 4.984716744914e-1 1.938565659842e-1 4.634804328804e-1 4.705837989608e-2 3.157857139250e-2 8.492329576934e-3 2.784984620116e-2 4.543918731405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993299312097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840316492166e-1 5.160672033789e-1 4.507025215060e-1 7.574600794296e-1 4.440082896165e-1 5.004577295499e-1 1.738858119994e-1 5.062839122544e-1 4.710709389849e-2 3.117021475595e-2 2.779735523124e-3 3.228143846347e-2 4.706363250511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994034300349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798494778567e-1 5.175445819582e-1 4.385308273331e-1 7.533513283099e-1 4.514294379787e-1 5.057459260142e-1 1.805156475726e-1 5.035740914040e-1 4.596434553974e-2 3.277785320550e-2 3.220610944471e-3 3.295797859397e-2 4.857219363792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994524745044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811351889819e-1 5.179839544534e-1 4.419229749567e-1 7.527679591077e-1 4.538106536047e-1 5.029543141669e-1 1.772709523052e-1 5.028474685975e-1 4.579904632305e-2 3.312495212837e-2 3.129625362065e-3 3.293578663357e-2 4.884186842293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994799373043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790977875446e-1 5.180397384628e-1 4.486495639205e-1 7.551457057279e-1 4.445038387630e-1 5.062181058259e-1 1.771725474110e-1 5.016422772331e-1 4.820278902805e-2 3.369057189935e-2 2.677414095505e-3 3.327392210496e-2 4.648511102641e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994203450258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838351430079e-1 5.158691932063e-1 4.503343029377e-1 7.608569154934e-1 4.456434646420e-1 4.969881804826e-1 1.724293197663e-1 5.070930438384e-1 4.647601652568e-2 3.189747880025e-2 2.363989067641e-3 3.270416444284e-2 4.771223804684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995686245864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813744435189e-1 5.170192812674e-1 4.447276257289e-1 7.596437113996e-1 4.491756193301e-1 5.069908619227e-1 1.727806892591e-1 5.029240362747e-1 4.753356123903e-2 3.233125190228e-2 1.886518833466e-3 3.212808363761e-2 4.717056155010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994301254973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808978138856e-1 5.168661864627e-1 4.484683635169e-1 7.572513142178e-1 4.461099874752e-1 5.028108682346e-1 1.764648682017e-1 5.020415041820e-1 4.770847686802e-2 3.294926725179e-2 2.368766312807e-3 3.366459387413e-2 4.669924448970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019047461057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987281118812e-1 5.075885443797e-1 4.785736925293e-1 7.594018763525e-1 4.506067463579e-1 4.669962770673e-1 1.816950938865e-1 5.136774789772e-1 4.547069117392e-2 2.540048938537e-2 5.309547635740e-3 3.653794820912e-2 4.906096322160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997049942602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777373483270e-1 5.188260463345e-1 4.453087661801e-1 7.536547849063e-1 4.480338445618e-1 5.062323960077e-1 1.791408604238e-1 5.034530110859e-1 4.811148550920e-2 3.345042289593e-2 2.684554311307e-3 3.382707990639e-2 4.658934215230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995514667602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809414920147e-1 5.169686540034e-1 4.494202768077e-1 7.589929384007e-1 4.431676397641e-1 5.031049378855e-1 1.753109840527e-1 5.037252187632e-1 4.805160949161e-2 3.381450287247e-2 2.350761304571e-3 3.306569623067e-2 4.659995601059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019508860565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984077446104e-1 5.073127306710e-1 4.488642829336e-1 7.603715839379e-1 4.808687493284e-1 5.036495139244e-1 1.826120674523e-1 4.757139369175e-1 4.754361616263e-2 3.372421325391e-2 5.541692807759e-3 2.781541071651e-2 4.708331784869e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993171540863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977044025686e-1 5.839388365586e-1 3.916045553895e-1 5.871788112811e-1 4.074854377266e-1 5.389739056863e-1 2.909615651026e-1 5.117940994959e-1 4.946801676909e-2 6.238759954980e-2 6.036380523533e-2 5.673608945730e-2 5.457441604172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996688407391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767156787461e-1 5.189343401023e-1 4.495270764034e-1 7.576609988739e-1 4.435171882365e-1 4.995504781942e-1 1.800370481369e-1 5.048212813400e-1 4.755020911361e-2 3.383607040209e-2 2.515554844891e-3 3.502969998748e-2 4.699278300967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008638100665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884598461765e-1 5.138540935298e-1 4.688379748607e-1 7.588233824888e-1 4.420872736294e-1 4.725090086986e-1 1.807313580456e-1 5.217082444031e-1 4.595637732467e-2 2.574728118472e-2 5.322975803982e-3 3.530313615989e-2 4.929714835949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973375040636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932114166595e-1 5.880394599593e-1 3.928600844999e-1 5.807385635722e-1 3.861901659895e-1 5.478490061830e-1 2.807175259769e-1 5.262443979435e-1 5.034151941557e-2 5.686283962893e-2 6.142498909998e-2 5.713685181586e-2 5.175821989228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036338229175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.145657839217e-1 4.985676776607e-1 4.720669150493e-1 7.728131064555e-1 4.708604383067e-1 4.728396336563e-1 1.785418180233e-1 4.958607156057e-1 4.634137757378e-2 2.705031469605e-2 8.619111882411e-3 2.958891360492e-2 4.862242273892e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020673764941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954410783699e-1 5.087952681501e-1 4.469820226565e-1 7.695871879127e-1 4.672302511824e-1 5.015216186214e-1 1.743097853858e-1 4.911444684289e-1 4.736256492147e-2 3.625738935135e-2 4.571057152679e-3 2.953942054627e-2 4.793165226113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006002088935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827493576041e-1 5.140484307804e-1 4.434401582616e-1 7.733776460815e-1 4.528935565019e-1 5.009142170074e-1 1.719829896072e-1 5.005491775588e-1 4.666873863646e-2 3.444000325127e-2 1.598552022764e-3 3.563784847493e-2 4.770141314685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999904950002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797479637777e-1 5.164871167134e-1 4.475614191300e-1 7.539408957190e-1 4.545280403112e-1 4.987027505692e-1 1.817888444925e-1 4.992860999709e-1 4.667455635366e-2 3.515696753131e-2 2.800121241147e-3 3.578984637304e-2 4.744032781913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993069494590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778556822631e-1 5.193868504569e-1 4.462814209834e-1 7.513381588871e-1 4.442241195132e-1 5.084730433429e-1 1.793710822670e-1 5.004520019646e-1 4.913392399829e-2 3.384182414717e-2 2.478404439556e-3 3.412767345018e-2 4.610530887686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984940101261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908338159352e-1 5.862701044345e-1 3.854665977388e-1 5.881871233928e-1 3.962399468697e-1 5.462764384633e-1 2.902730291408e-1 5.188519285645e-1 5.005452587847e-2 6.212393433921e-2 6.044256018519e-2 5.522217102198e-2 5.469792529633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979703744548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950991445131e-1 5.854066697631e-1 3.947932941918e-1 5.824868546621e-1 3.910361231973e-1 5.439582352731e-1 2.881664699487e-1 5.197155451023e-1 5.070812079110e-2 5.767099562443e-2 6.263895261364e-2 5.634821361877e-2 5.167512524825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014230617685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932369627437e-1 5.108144520581e-1 4.761648657956e-1 7.592174696177e-1 4.467423895679e-1 4.661878342354e-1 1.829245231610e-1 5.179556785863e-1 4.585255926059e-2 2.528510818035e-2 5.877274028660e-3 3.522771452036e-2 4.874378592941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996529557221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803288738436e-1 5.173185307533e-1 4.477323200633e-1 7.559149854745e-1 4.476541286845e-1 5.032533002258e-1 1.777968604567e-1 5.027355781468e-1 4.781012444308e-2 3.316956999383e-2 2.464539173361e-3 3.369363810457e-2 4.665710785802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997133954493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794276207938e-1 5.185567208080e-1 4.413616669993e-1 7.570805458599e-1 4.446275311885e-1 5.078957830049e-1 1.758666102660e-1 5.085184569019e-1 4.717795986174e-2 3.290475709655e-2 2.024592345846e-3 3.332547820066e-2 4.836623116638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011540742159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925011284688e-1 5.105019677311e-1 4.436668492357e-1 7.534053235493e-1 4.754361338802e-1 5.101512222043e-1 1.846520842588e-1 4.802337217589e-1 4.760393256242e-2 3.317720454145e-2 5.767912487141e-3 2.760282717926e-2 4.684043430185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995097217705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796654038266e-1 5.180340360710e-1 4.497525659308e-1 7.549413602469e-1 4.412413809145e-1 5.064672850497e-1 1.765959245761e-1 5.040524211627e-1 4.838595359706e-2 3.345691954434e-2 2.597745901884e-3 3.339374900943e-2 4.651247187410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994158183256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835534959423e-1 5.168759482484e-1 4.420553597566e-1 7.502018552408e-1 4.562145280180e-1 5.013565782482e-1 1.798509863333e-1 5.008200655674e-1 4.543339992027e-2 3.287560855449e-2 3.722489169863e-3 3.257732391593e-2 4.862054434042e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976047861172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934368307608e-1 5.869961972323e-1 4.300147186071e-1 5.473153190625e-1 3.866907382244e-1 4.978391078709e-1 2.969849930776e-1 5.593966635554e-1 5.011434259003e-2 4.367306419775e-2 7.242533929114e-2 6.453186185246e-2 4.662868484915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018041384087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919233226774e-1 5.126600390633e-1 4.657540961031e-1 7.559802187122e-1 4.693972994291e-1 4.967531328475e-1 1.837725786161e-1 4.801359537672e-1 4.746873738904e-2 3.229152517060e-2 7.176475950392e-3 2.778858504963e-2 4.693941931151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998631091076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773326519858e-1 5.195590677029e-1 4.463038879644e-1 7.585371311466e-1 4.449946486053e-1 5.049753990970e-1 1.761541226465e-1 5.065462570584e-1 4.772534520971e-2 3.415065698296e-2 2.227192420661e-3 3.259376011422e-2 4.753097014131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001942588972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826561505709e-1 5.149422817264e-1 4.549445363040e-1 7.612031688515e-1 4.429824766358e-1 4.981778327337e-1 1.801871497137e-1 5.026283803206e-1 4.756389467245e-2 3.388882556850e-2 3.419195493233e-3 3.314961092336e-2 4.619908545784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995552105075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783742072549e-1 5.179152258975e-1 4.429489954564e-1 7.532782970644e-1 4.540493596582e-1 5.055939912109e-1 1.808800614655e-1 4.969874602277e-1 4.735094961396e-2 3.522675584064e-2 3.301729966128e-3 3.275975661536e-2 4.688531480377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020114958562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966669606289e-1 5.069184009684e-1 4.637698907969e-1 7.719326598370e-1 4.517241312219e-1 5.019890853772e-1 1.763305773860e-1 4.876358691700e-1 4.954844962959e-2 3.341911586343e-2 5.388066316028e-3 2.896771808153e-2 4.582403328522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002220921738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832476066514e-1 5.158962622476e-1 4.531878800674e-1 7.632245336534e-1 4.411661622591e-1 5.062472160910e-1 1.714090065291e-1 5.018625384129e-1 4.947543159395e-2 3.666735940931e-2 1.669631120726e-3 3.264107597429e-2 4.552621772745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997380517955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776617255640e-1 5.186992855512e-1 4.502375421869e-1 7.566996149488e-1 4.487757963524e-1 4.973726708365e-1 1.772837561230e-1 5.056204320078e-1 4.654124840264e-2 3.472003951548e-2 3.039869399728e-3 3.299337489661e-2 4.773516217014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016275238482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932256688720e-1 5.102610558014e-1 4.472022801144e-1 7.583998636213e-1 4.796944801285e-1 5.072782798573e-1 1.822700467838e-1 4.764716261245e-1 4.770547455405e-2 3.390744945005e-2 5.825755681912e-3 2.698655397142e-2 4.704670352119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999113751331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821076872917e-1 5.167658348452e-1 4.455625318566e-1 7.641759076911e-1 4.502424008582e-1 5.010474868826e-1 1.729174361970e-1 5.028873032393e-1 4.669997002913e-2 3.338040751914e-2 1.832967074211e-3 3.343049270231e-2 4.806332514496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997943498777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837248219301e-1 5.150282094106e-1 4.440450583856e-1 7.642323250340e-1 4.526594046631e-1 5.019025884093e-1 1.725959372116e-1 5.016171838566e-1 4.661299737197e-2 3.291747357863e-2 2.333915788482e-3 3.292207815191e-2 4.735150498529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997764222877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804491463086e-1 5.170599712982e-1 4.471297153633e-1 7.533514634350e-1 4.426662931188e-1 5.036617191632e-1 1.809950422655e-1 5.085299341781e-1 4.746586074500e-2 3.169719093841e-2 3.085364629575e-3 3.456185112902e-2 4.711067030419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989693011365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942579086162e-1 5.848795306290e-1 3.965469925018e-1 5.947612489282e-1 3.843909145472e-1 5.409578831490e-1 2.885872269757e-1 5.217798214637e-1 5.157983928312e-2 5.928581155228e-2 5.821720118695e-2 6.030991150466e-2 5.413872102755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974741208665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949806979670e-1 5.857755327581e-1 3.791438190595e-1 5.798124345020e-1 4.023085184831e-1 5.517799275455e-1 2.838757941022e-1 5.207764088523e-1 4.852202156118e-2 6.100279851643e-2 6.366600543123e-2 5.052737564413e-2 5.256987424207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014516763221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910181721353e-1 5.106211387720e-1 4.615685390405e-1 7.685637640863e-1 4.482094321618e-1 4.806008427936e-1 1.762216474875e-1 5.167483452627e-1 4.648002985280e-2 2.650214929002e-2 4.135078329603e-3 3.440113709605e-2 4.944648691293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996140643975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759225880868e-1 5.194062822776e-1 4.513412489726e-1 7.514227256544e-1 4.422799944906e-1 4.992255662281e-1 1.811270188797e-1 5.086133651260e-1 4.741652159313e-2 3.482271660876e-2 2.875026520323e-3 3.468849477097e-2 4.699909476614e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022016796306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000308949371e-1 5.063804758087e-1 4.633103398079e-1 7.658607501254e-1 4.573907083823e-1 4.786243568440e-1 1.763648917220e-1 5.105894517068e-1 4.620130345135e-2 2.654505093744e-2 3.925702902268e-3 3.691965550122e-2 4.987321417980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016240284726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970456807442e-1 5.083024813277e-1 4.423522778425e-1 7.652124166906e-1 4.696014350023e-1 5.112770849552e-1 1.763684470642e-1 4.838403207950e-1 4.889935677222e-2 3.359522801064e-2 3.632269172312e-3 2.913053113573e-2 4.698275521323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997664789050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788023929083e-1 5.176524541606e-1 4.498929672380e-1 7.616974262690e-1 4.397793667690e-1 5.051201038924e-1 1.763790822944e-1 5.044355268247e-1 4.850045890140e-2 3.431494287567e-2 2.176832496589e-3 3.282193313273e-2 4.609130128719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997680297422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781658790039e-1 5.182426288042e-1 4.405422119238e-1 7.623406373315e-1 4.478102246891e-1 5.054691756683e-1 1.728455912294e-1 5.081527529096e-1 4.687998827557e-2 3.477229808085e-2 1.678632741122e-3 3.268092863186e-2 4.809934813279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982501730735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.855747047152e-1 5.877710615161e-1 3.971971428012e-1 5.861767601449e-1 3.841581928800e-1 5.387051196852e-1 2.962993038170e-1 5.223527034382e-1 5.150019681703e-2 5.993425094841e-2 5.949320628783e-2 5.937991371314e-2 5.395917397070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014085732840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957569326253e-1 5.083301468991e-1 4.511216576029e-1 7.538337036568e-1 4.667203451369e-1 5.030804917963e-1 1.846253344326e-1 4.877461462284e-1 4.755574702539e-2 3.302494309276e-2 5.286992504517e-3 2.945576968961e-2 4.754752214979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992739481204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772522813272e-1 5.195102113149e-1 4.429181546943e-1 7.542633211984e-1 4.449774043678e-1 5.080674372498e-1 1.781611127889e-1 5.044352336913e-1 4.807807456810e-2 3.335058883509e-2 2.515820537397e-3 3.255948988066e-2 4.665035075003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993195781212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763998795212e-1 5.189650075416e-1 4.502691227620e-1 7.532112874051e-1 4.361330451012e-1 5.020766502675e-1 1.807022825727e-1 5.120562231307e-1 4.788736524816e-2 3.253642762610e-2 2.688696390943e-3 3.339264604275e-2 4.687714760232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017352800041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971476756839e-1 5.076418750943e-1 4.460944883729e-1 7.549603937782e-1 4.792498578829e-1 5.074329314753e-1 1.867018746536e-1 4.767179300893e-1 4.738909141739e-2 3.366986513361e-2 6.640574821380e-3 2.674924312703e-2 4.695699851105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976271835717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.878248076478e-1 5.880296606673e-1 3.825633372636e-1 5.707906982293e-1 4.054808891354e-1 5.490127570946e-1 2.953967703305e-1 5.176324000109e-1 4.868596970079e-2 6.109831088665e-2 6.565767207056e-2 5.220141194012e-2 5.189715073964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014829745138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931853800012e-1 5.104148927601e-1 4.637607899955e-1 7.605236561966e-1 4.469900893791e-1 4.812394319046e-1 1.786062597206e-1 5.181244978593e-1 4.642427679098e-2 2.636195678036e-2 4.809988413665e-3 3.549992497608e-2 4.888860035982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997445084117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792235803349e-1 5.183710656389e-1 4.426406072916e-1 7.561497609245e-1 4.424425560489e-1 5.077115028636e-1 1.793897305479e-1 5.051137676002e-1 4.827301650457e-2 3.328959376539e-2 2.874083607355e-3 3.485937277924e-2 4.710644620979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993887175108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792307618510e-1 5.182535632075e-1 4.438932265267e-1 7.591001373288e-1 4.483621077120e-1 5.072236633961e-1 1.730868173679e-1 5.034052568488e-1 4.743646808862e-2 3.235168258742e-2 1.988597442337e-3 3.241655807307e-2 4.713833467783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999926130610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826878518931e-1 5.162074232708e-1 4.514323499140e-1 7.567065495592e-1 4.485285373175e-1 4.977652525340e-1 1.794981401995e-1 5.038023722886e-1 4.658564418918e-2 3.223539704449e-2 3.328329828048e-3 3.347397143053e-2 4.767431114140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999182409437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831392006941e-1 5.154474763551e-1 4.553618671763e-1 7.547226776177e-1 4.437779091901e-1 4.937586880307e-1 1.804539399358e-1 5.071811950008e-1 4.708384826829e-2 3.201450513313e-2 3.976495028700e-3 3.519920239872e-2 4.706540460719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017358649552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994507052677e-1 5.058065188694e-1 4.879449899020e-1 7.446971931296e-1 4.500886030267e-1 4.561114282298e-1 1.957393380258e-1 5.162783651161e-1 4.484223887360e-2 2.440041687616e-2 8.213670891790e-3 3.605821197878e-2 4.772696936511e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992172157078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801275395190e-1 5.180090393479e-1 4.406996027967e-1 7.510417612762e-1 4.490203725356e-1 5.031115954163e-1 1.785365558459e-1 5.067444188077e-1 4.589546506476e-2 3.263176867635e-2 2.717896176220e-3 3.448593929472e-2 4.915020232048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995655776060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812551855922e-1 5.172768492654e-1 4.502633567203e-1 7.606846325645e-1 4.439280882482e-1 5.024861342520e-1 1.723606570861e-1 5.057191784222e-1 4.764011315313e-2 3.184017968114e-2 2.278694881135e-3 3.298904586266e-2 4.693366033152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997681360238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830237765316e-1 5.151482358486e-1 4.544985669923e-1 7.546885654898e-1 4.481467300165e-1 4.970060030657e-1 1.810055599205e-1 5.007909053431e-1 4.742579422620e-2 3.138803598271e-2 4.114218890205e-3 3.428776448404e-2 4.615720344693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997007806214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825405315059e-1 5.161223565365e-1 4.481187824525e-1 7.541528151083e-1 4.475749499744e-1 4.999358412849e-1 1.805666616019e-1 5.058229288850e-1 4.680454335752e-2 3.087898798105e-2 4.042988925835e-3 3.327928513213e-2 4.716713346783e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001251383418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220533099577e0 3.974076582333e-1 1.182181293014e0 1.139593624767e0 1.872973232858e0 1.373845074949e-1 7.443940631565e-2 -7.079352469998e-2 5.288627269589e-3 1.662267015526e-2 1.245739987458e-2 9.548143218311e-3 3.615245339438e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991761385594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.213557679634e0 4.009192768449e-1 1.693833882175e0 1.130817403306e0 1.352323446489e0 -1.372773198231e-2 7.495446620391e-2 9.140801881829e-2 4.076444963638e-3 1.122746393773e-2 1.271139985311e-2 1.477762646344e-2 4.882008886908e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986533774759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206832380825e0 4.056262861215e-1 1.700671855234e0 1.126015700598e0 1.346617664532e0 -1.438623468953e-2 7.494084517575e-2 9.282777958018e-2 3.847880291185e-3 1.134317094397e-2 1.270684307636e-2 1.494162372687e-2 4.547979342878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990250210137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203162323961e0 4.070546401297e-1 1.161174246255e0 1.140679209328e0 1.872744998568e0 1.467385695748e-1 7.812680711858e-2 -6.757020847610e-2 5.086414561542e-3 1.735066525293e-2 1.247617013430e-2 9.830932694685e-3 3.395441034983e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996811807899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228822987886e0 3.931399523552e-1 1.696080095232e0 1.136073780432e0 1.349876198281e0 -1.534339983803e-2 7.459661365836e-2 8.663042480856e-2 3.944080429038e-3 1.107414512116e-2 1.252631601876e-2 1.467575909032e-2 4.714854423709e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989962652285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210219107498e0 4.028207280468e-1 1.691751612208e0 1.129867434416e0 1.350649465166e0 -1.180024658906e-2 7.506719880340e-2 9.358227385480e-2 4.159855872540e-3 1.122486731201e-2 1.284096096568e-2 1.477202358598e-2 4.807371143752e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996149632380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228711745141e0 3.935622451770e-1 1.170111855740e0 1.144226987301e0 1.866566928793e0 1.395842981910e-1 7.394144005751e-2 -6.745695167727e-2 5.106553438755e-3 1.614635262744e-2 1.272704836830e-2 9.046164690618e-3 3.874964531735e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995853009637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222410292707e0 3.984407142762e-1 1.663385546647e0 1.125342149807e0 1.395670198514e0 -7.095386912269e-3 7.468143923820e-2 7.548305039516e-2 3.734142506096e-3 1.136801796809e-2 1.243503797091e-2 1.527194949980e-2 4.725857020259e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951623767868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159768252285e0 4.311696345583e-1 1.122652608555e0 1.113233171607e0 1.841209977050e0 1.897410244190e-1 8.762618926133e-2 -4.543713375223e-2 5.379760926948e-3 1.738981422465e-2 1.512834495641e-2 9.553550158842e-3 4.208573618472e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982258643798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201015500518e0 4.094703548498e-1 1.665711972166e0 1.130788550953e0 1.359312439238e0 -3.312819801785e-3 7.954846293092e-2 9.104733038089e-2 4.124365788180e-3 1.139484626246e-2 1.254144235111e-2 1.552903918542e-2 5.087158975735e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978158752715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200276034557e0 4.100469013926e-1 1.673246035482e0 1.121259242568e0 1.365129142558e0 -5.345535379628e-3 7.783075751965e-2 8.803134474828e-2 3.891934060726e-3 1.145538344945e-2 1.262303938123e-2 1.511310926232e-2 4.601363116071e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981809060392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201571601593e0 4.083505268408e-1 1.705999773775e0 1.115193748022e0 1.334428547863e0 -1.214643227042e-2 7.838608898356e-2 1.015380621853e-1 4.171975575041e-3 1.122800236821e-2 1.313047651268e-2 1.501911275511e-2 4.937576189443e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970656275663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188248740725e0 4.168858033211e-1 1.673922517321e0 1.117789621152e0 1.347920103760e0 -3.340832031534e-3 7.933407197272e-2 1.013967395412e-1 4.047617384682e-3 1.159226726528e-2 1.305541343196e-2 1.515265695456e-2 4.651554864685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963564586723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172574251087e0 4.246827628180e-1 1.673939698282e0 1.115202529680e0 1.334734979748e0 1.083173925869e-3 8.139065148326e-2 1.105423622604e-1 4.093327867295e-3 1.158590173765e-2 1.375968384931e-2 1.518761778331e-2 4.787646201929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003438515807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236031684243e0 3.895027811823e-1 1.694352293145e0 1.148399875857e0 1.358174765336e0 -1.786108687589e-2 7.022533963726e-2 7.850872886906e-2 3.868848457343e-3 1.096236935970e-2 1.212965263759e-2 1.439633811360e-2 4.746925844829e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977509061627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198072792239e0 4.101021860363e-1 1.152716425347e0 1.126781689820e0 1.852976163711e0 1.612969144814e-1 8.089357097936e-2 -5.453393406253e-2 5.296430989357e-3 1.692490491172e-2 1.360888592765e-2 9.240325006196e-3 4.132706239268e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982646139965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206265592017e0 4.055516027339e-1 1.168108006031e0 1.130395518605e0 1.851835334418e0 1.547564160814e-1 7.698788139069e-2 -5.964925618835e-2 5.319750278494e-3 1.650690263738e-2 1.327658101717e-2 9.250760761869e-3 4.041050182079e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965487131409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175274109154e0 4.228690837270e-1 1.669862241351e0 1.127107290851e0 1.329215984395e0 2.126334211976e-3 8.016279241689e-2 1.094919251872e-1 4.221891133326e-3 1.159555410043e-2 1.363148538699e-2 1.511676096115e-2 4.811678532804e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.139384254703e-2" y3="-9.063566583739e-3" z3="1.392944233178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189584272514e0" y3="6.984324204551e-1" z3="-1.251191398415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155307824249e0" y3="2.145361291179e0" z3="-3.790926333108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.267702080638e-2" y3="2.894546025810e0" z3="2.018930938548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516882630587e0" y3="1.021124415641e-3" z3="4.672817136689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270094182547e0" y3="6.825367147341e-1" z3="-2.534250043984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276235647005e0" y3="2.198219783062e0" z3="-1.959574615064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516368654471e0" y3="2.873319831968e0" z3="1.120302676907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952471893390e0" y3="2.065492708287e-2" z3="1.363750714190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711450282707e0" y3="7.250648781649e-1" z3="-4.522845510812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687930669884e0" y3="2.148292222698e0" z3="-4.935612786723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911071190173e0" y3="2.896042308866e0" z3="-2.391577430841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379780824805e0" y3="-1.204958613122e-2" z3="-3.690477937550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184532219037e0" y3="6.917280048285e-1" z3="-1.355594743953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217905293093e0" y3="2.144815005548e0" z3="-3.628717661291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403199198239e0" y3="2.876098443040e0" z3="4.879173926530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881269149951e0" y3="-1.467111843004e-2" z3="1.415202892526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652738028784e0" y3="6.867915809509e-1" z3="-2.035694751704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662353277259e0" y3="2.189907404095e0" z3="-6.610039588981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866462243226e0" y3="2.856879913034e0" z3="3.898901660661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230410745942e1" y3="-6.670814552698e-3" z3="2.353345056348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106745065712e1" y3="7.038854165237e-1" z3="2.454060901438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106729342158e1" y3="2.142684668314e0" z3="3.654849701796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227730514185e1" y3="2.865610215241e0" z3="3.787934853451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471789866279e1" y3="1.865883202509e-2" z3="-5.408090074298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351616979999e1" y3="6.976092888626e-1" z3="1.004568567532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346972140322e1" y3="2.152160660980e0" z3="-7.624204408128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474043285506e1" y3="2.906686896935e0" z3="-1.648394349941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724088475602e1" y3="-2.516892447576e-2" z3="-3.811509529483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593369294380e1" y3="7.419346881856e-1" z3="-4.269240962531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599118847927e1" y3="2.172777657462e0" z3="-1.727008177359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719139260712e1" y3="2.839962362850e0" z3="-1.062782146271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969346375765e1" y3="2.874755507301e-2" z3="-2.994515922326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846643338721e1" y3="7.424983790385e-1" z3="-1.866462911013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429489618e1" y3="2.120075856345e0" z3="-1.888423742216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965874488921e1" y3="2.884333443336e0" z3="-3.171000520163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.503979744847e-2" y3="4.244313065428e0" z3="3.113739408574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235612646431e0" y3="4.954624205482e0" z3="3.530187484608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229092601256e0" y3="6.380337250921e0" z3="5.333215648432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.902659617675e-4" y3="7.091396404681e0" z3="5.741792987705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496511053056e0" y3="4.274000517887e0" z3="3.421050387046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256106681924e0" y3="4.975700480097e0" z3="4.516291982183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245191200982e0" y3="6.373776098692e0" z3="5.436639649572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477879924851e0" y3="7.111043467207e0" z3="4.190526315217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936927784455e0" y3="4.286571740517e0" z3="1.832782879265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720948157568e0" y3="4.977732541712e0" z3="3.667850899912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730451325443e0" y3="6.400701699956e0" z3="3.438250650163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927637685884e0" y3="7.071069722839e0" z3="9.852226128597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388110734824e0" y3="4.239382499097e0" z3="2.749142695274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151390617751e0" y3="4.961853641920e0" z3="2.575020356614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164314542947e0" y3="6.383744331252e0" z3="1.973530242257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389743339457e0" y3="7.052351049710e0" z3="1.089776748023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846290813873e0" y3="4.258341380656e0" z3="5.578359726345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613383682314e0" y3="4.956669574491e0" z3="4.581953837856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609245829926e0" y3="6.363316129721e0" z3="3.354127235410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849322066761e0" y3="7.053740107078e0" z3="2.920775328795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229740851779e1" y3="4.259445299221e0" z3="5.205602932437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107481524117e1" y3="4.973231297613e0" z3="6.275053276301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105753462895e1" y3="6.394051698095e0" z3="5.049348448784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230432099019e1" y3="7.120047216299e0" z3="4.227997004949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475250102146e1" y3="4.309374179998e0" z3="2.230692035010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354406118378e1" y3="4.987132571052e0" z3="4.475570211082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354248244451e1" y3="6.399779671752e0" z3="5.001788705354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477271647200e1" y3="7.100485278789e0" z3="3.907046214677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721816814535e1" y3="4.271492391441e0" z3="3.974317087555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598362383717e1" y3="4.990593573830e0" z3="1.754577160845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597698039585e1" y3="6.389353496478e0" z3="2.565419536349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718916203542e1" y3="7.132556282621e0" z3="-3.055426798305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967778662741e1" y3="4.273607386994e0" z3="1.269470765036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843459507661e1" y3="4.937734863967e0" z3="1.444203338110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848601702936e1" y3="6.385662342721e0" z3="6.699591858320e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968946967090e1" y3="7.105886022507e0" z3="3.867847423517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.410942189248e-2" y3="8.491020152948e0" z3="4.180267656809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223048408814e0" y3="9.221814210519e0" z3="3.890955654062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224200526623e0" y3="1.065605363662e1" z3="2.616139945702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.023104009518e-2" y3="1.137906748504e1" z3="5.033522441092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456162756659e0" y3="8.476590905069e0" z3="2.243121134518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202112433070e0" y3="9.166683821105e0" z3="2.468759489933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217389134656e0" y3="1.063824281098e1" z3="-2.153272886157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488814577608e0" y3="1.135995248793e1" z3="-3.881755163349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897289765334e0" y3="8.454865552111e0" z3="-3.652906654527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629225436403e0" y3="9.201967608367e0" z3="-2.497122263543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685839002193e0" y3="1.065623194747e1" z3="-5.841011571006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914796107708e0" y3="1.133990128293e1" z3="6.595108395649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414577893868e0" y3="8.468815360805e0" z3="-2.434014155374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156666742947e0" y3="9.228785790424e0" z3="-4.255547870748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152090103832e0" y3="1.064835392098e1" z3="-5.163414920055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361320083481e0" y3="1.131727569270e1" z3="1.240853184486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838778514490e0" y3="8.449276256186e0" z3="-1.487978584455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620225988921e0" y3="9.220674830699e0" z3="2.468361059802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612841185707e0" y3="1.059348263365e1" z3="8.646201996171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858026205139e0" y3="1.131183892111e1" z3="1.186621913945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232453913769e1" y3="8.454686523737e0" z3="6.280384347082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111441916336e1" y3="9.189063203153e0" z3="-2.937691190971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108425339988e1" y3="1.064237734301e1" z3="-5.616141182074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228706420672e1" y3="1.134555552815e1" z3="1.922870455863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479765010432e1" y3="8.500793710493e0" z3="1.472478183083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356362940163e1" y3="9.126149895790e0" z3="-2.241165138082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354421110470e1" y3="1.068571485071e1" z3="-2.964768484281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477977950931e1" y3="1.138217006212e1" z3="-1.748414948781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721642619662e1" y3="8.561783408379e0" z3="2.319522905569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598893689934e1" y3="9.241769111534e0" z3="1.329957486287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599324223110e1" y3="1.066916860544e1" z3="3.960456702132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723054575943e1" y3="1.134395144387e1" z3="1.357428221172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966532400997e1" y3="8.513530753585e0" z3="4.022210401987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843008945882e1" y3="9.233728781335e0" z3="3.284776229332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843304151921e1" y3="1.065928396638e1" z3="3.113603041319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707544508e1" y3="1.136656934056e1" z3="3.040401825627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.031028493118e-3" y3="1.276092593391e1" z3="-2.458185706654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202527198422e0" y3="1.350377566445e1" z3="1.514662665368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225867400687e0" y3="1.491267549568e1" z3="8.663013230223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.124024858416e-2" y3="1.565071404949e1" z3="-2.913838750060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492096482017e0" y3="1.275642045718e1" z3="2.670849035084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252830941734e0" y3="1.345610659450e1" z3="-3.009395561001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274946850101e0" y3="1.493523378030e1" z3="-3.411398195398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486705122211e0" y3="1.563338904457e1" z3="9.964787273037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912142274099e0" y3="1.275200483672e1" z3="2.402930318632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688992825536e0" y3="1.346787337807e1" z3="1.796358143832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681077413267e0" y3="1.490632789340e1" z3="2.356024545346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911899252737e0" y3="1.560513225743e1" z3="3.417234761981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370509592417e0" y3="1.273834340287e1" z3="2.932999007595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146799045721e0" y3="1.345588841275e1" z3="3.338586602158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149712479250e0" y3="1.487540145095e1" z3="3.454904089917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378900753485e0" y3="1.555059878219e1" z3="2.447016942933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846738383674e0" y3="1.272226952111e1" z3="2.138253745867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598852691876e0" y3="1.344124699528e1" z3="2.717052476183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582132528707e0" y3="1.484585201960e1" z3="2.068804057713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807327187050e0" y3="1.557755261789e1" z3="-1.429325313803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229548913834e1" y3="1.273766342036e1" z3="2.322899558610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106516754177e1" y3="1.341262412443e1" z3="2.180313294259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109231246750e1" y3="1.483357315516e1" z3="-8.851914437038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233294079441e1" y3="1.556657100491e1" z3="6.793540463168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473391857220e1" y3="1.278038908521e1" z3="1.503417370741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352965964762e1" y3="1.346708586437e1" z3="2.430823282898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352455555088e1" y3="1.490292488201e1" z3="2.280397527319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212654069e1" y3="1.563662555962e1" z3="3.016746469635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726163846950e1" y3="1.278644936146e1" z3="-6.301498039071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597153215680e1" y3="1.353443986596e1" z3="-2.529705308269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599814944058e1" y3="1.494981087209e1" z3="3.214892115136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722042272829e1" y3="1.563159054011e1" z3="3.956254183602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968720591617e1" y3="1.279148324543e1" z3="2.809446652826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848208458504e1" y3="1.351321721122e1" z3="2.590303649400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846446801052e1" y3="1.491019857420e1" z3="3.450506769351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969256235248e1" y3="1.562136487760e1" z3="2.994189127529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.185716158752e-4" y3="1.711087319080e1" z3="-6.137801104778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232275338713e0" y3="1.778107618514e1" z3="3.320735601991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218916685231e0" y3="1.919311592044e1" z3="3.299117202516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.039598307534e-2" y3="1.988480025414e1" z3="2.393615573098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472695606467e0" y3="1.703349743211e1" z3="2.736534149888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267225243333e0" y3="1.777950760293e1" z3="2.092778223483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263741557430e0" y3="1.916464265823e1" z3="2.821873389235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504645258570e0" y3="1.987666431301e1" z3="2.699849021190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901979681791e0" y3="1.700918535558e1" z3="3.314440064374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704237883097e0" y3="1.773708594193e1" z3="3.869824855966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717981329936e0" y3="1.916588760678e1" z3="3.217391979820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944554313043e0" y3="1.988306941210e1" z3="1.985239768965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398078225539e0" y3="1.698151462218e1" z3="-7.784349810642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119465703880e0" y3="1.773403905461e1" z3="-1.556648423049e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161647563573e0" y3="1.918026046265e1" z3="1.707028871464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382419799546e0" y3="1.985564619171e1" z3="1.106119236987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846278697346e0" y3="1.703314753640e1" z3="5.934889933479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639483821330e0" y3="1.773646401214e1" z3="1.016604075371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628659772993e0" y3="1.913429875666e1" z3="1.273970473443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859158645563e0" y3="1.983621596558e1" z3="1.686081544894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802299552e1" y3="1.699015137065e1" z3="-2.330146359028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105760653888e1" y3="1.772127955351e1" z3="2.103830345811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108051078148e1" y3="1.912375526573e1" z3="1.357077603817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231285474820e1" y3="1.985129288764e1" z3="1.491785552080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479199522206e1" y3="1.703354963641e1" z3="2.260730508959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358123595449e1" y3="1.774523162743e1" z3="-1.603790090448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354356742809e1" y3="1.918343298879e1" z3="6.434018265978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475529551505e1" y3="1.988069744190e1" z3="3.221270588186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722523429446e1" y3="1.705031903030e1" z3="4.330320339108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599911346692e1" y3="1.775197580284e1" z3="3.108580459948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600452189652e1" y3="1.916572789249e1" z3="1.024934588710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721611752787e1" y3="1.984354524837e1" z3="3.501250944958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968642227696e1" y3="1.706027229016e1" z3="3.824893333914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845246698420e1" y3="1.776772370225e1" z3="4.277215209140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844499692092e1" y3="1.917479990373e1" z3="2.649905772218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967154727596e1" y3="1.989717909525e1" z3="2.115382677255e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354373820477e-1" y3="1.654873308647e1" z3="-1.422594579678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679157276210e0" y3="1.730922753497e1" z3="-1.297119675425e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300908532259e1" y3="1.735748112183e1" z3="-1.452286592791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367529211475e0" y3="1.417286381730e1" z3="-1.573973026455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042844868463e1" y3="1.513859770926e1" z3="-1.380197727099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663311623919e1" y3="1.324212518568e1" z3="-1.297526461441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147519377058e0" y3="9.743548905500e0" z3="-1.351538921847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906292439264e0" y3="8.827536580035e0" z3="-1.593778859473e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354995689692e1" y3="9.860210245234e0" z3="-1.470809615545e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090753692492e0" y3="8.701601663715e0" z3="-1.545367558505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043931466830e1" y3="8.684186481584e0" z3="-1.476004307904e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789075741928e1" y3="6.795317324761e0" z3="-1.260666858754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775212131371e0" y3="2.634499064052e0" z3="-1.592862063464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537844952649e0" y3="2.640807899012e0" z3="-1.532974320009e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394287513164e1" y3="2.618356874594e0" z3="-1.380180715355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279652538422e0" y3="1.469377986659e0" z3="-1.466318672099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779390036945e0" y3="1.521345249214e0" z3="-1.377348153108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656710513414e1" y3="2.574855655979e-1" z3="-1.635511041595e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0114,-.0091,.0139;-1.1896,.6984,-.1251;-1.1553,2.1454,-.3791;.0327,2.8945,.0202;2.5169,.001,.0467;1.2701,.6825,-.2534;1.2762,2.1982,-.196;2.5164,2.8733,.112;4.9525,.0207,.0136;3.7115,.7251,-.0452;3.6879,2.1483,-.0494;4.9111,2.896,-.2392;7.3798,-.012,-.0369;6.1845,.6917,-.1356;6.2179,2.1448,-.3629;7.4032,2.8761,.0488;9.8813,-.0147,.1415;8.6527,.6868,-.2036;8.6624,2.1899,-.0661;9.8665,2.8569,.3899;12.3041,-.0067,.2353;11.0675,.7039,.2454;11.0673,2.1427,.3655;12.2773,2.8656,.3788;14.7179,.0187,-.0541;13.5162,.6976,.1005;13.4697,2.1522,-.0762;14.7404,2.9067,-.1648;17.2409,-.0252,-.3812;15.9337,.7419,-.4269;15.9912,2.1728,-.1727;17.1914,2.84,-.1063;19.6935,.0287,-.0299;18.4664,.7425,-.1866;18.4243,2.1201,-.1888;19.6587,2.8843,-.3171;.015,4.2443,.3114;-1.2356,4.9546,.353;-1.2291,6.3803,.5333;.0008,7.0914,.5742;2.4965,4.274,.3421;1.2561,4.9757,.4516;1.2452,6.3738,.5437;2.4779,7.111,.4191;4.9369,4.2866,.1833;3.7209,4.9777,.3668;3.7305,6.4007,.3438;4.9276,7.0711,.0985;7.3881,4.2394,.2749;6.1514,4.9619,.2575;6.1643,6.3837,.1974;7.3897,7.0524,.109;9.8463,4.2583,.5578;8.6134,4.9567,.4582;8.6092,6.3633,.3354;9.8493,7.0537,.2921;12.2974,4.2594,.5206;11.0748,4.9732,.6275;11.0575,6.3941,.5049;12.3043,7.12,.4228;14.7525,4.3094,.2231;13.5441,4.9871,.4476;13.5425,6.3998,.5002;14.7727,7.1005,.3907;17.2182,4.2715,.0397;15.9836,4.9906,.1755;15.977,6.3894,.2565;17.1892,7.1326,-.0306;19.6778,4.2736,.1269;18.4346,4.9377,.1444;18.486,6.3857,.0067;19.6895,7.1059,.3868;-.0241,8.491,.418;-1.223,9.2218,.3891;-1.2242,10.6561,.2616;-.0202,11.3791,.0503;2.4562,8.4766,.2243;1.2021,9.1667,.0247;1.2174,10.6382,-.2153;2.4888,11.36,-.0388;4.8973,8.4549,-.3653;3.6292,9.202,-.2497;3.6858,10.6562,-.0584;4.9148,11.3399,.066;7.4146,8.4688,-.2434;6.1567,9.2288,-.4256;6.1521,10.6484,-.0516;7.3613,11.3173,.1241;9.8388,8.4493,-.1488;8.6202,9.2207,.0247;8.6128,10.5935,.0865;9.858,11.3118,.1187;12.3245,8.4547,.0628;11.1144,9.1891,-.2938;11.0843,10.6424,-.0562;12.2871,11.3456,.0192;14.7977,8.5008,.1472;13.5636,9.1261,-.2241;13.5442,10.6857,-.2965;14.7798,11.3822,-.0175;17.2164,8.5618,.232;15.9889,9.2418,.133;15.9932,10.6692,.0396;17.2305,11.344,.1357;19.6653,8.5135,.4022;18.4301,9.2337,.3285;18.433,10.6593,.3114;19.6771,11.3666,.304;-.008,12.7609,-.0246;-1.2025,13.5038,.1515;-1.2259,14.9127,.0866;-.0212,15.6507,-.2914;2.4921,12.7564,.0267;1.2528,13.4561,-.3009;1.2749,14.9352,-.3411;2.4867,15.6334,.0996;4.9121,12.752,.2403;3.689,13.4679,.1796;3.6811,14.9063,.2356;4.9119,15.6051,.3417;7.3705,12.7383,.2933;6.1468,13.4559,.3339;6.1497,14.8754,.3455;7.3789,15.5506,.2447;9.8467,12.7223,.2138;8.5989,13.4412,.2717;8.5821,14.8459,.2069;9.8073,15.5776,-.1429;12.2955,12.7377,.2323;11.0652,13.4126,.218;11.0923,14.8336,-.0885;12.3329,15.5666,.0679;14.7339,12.7804,.1503;13.5297,13.4671,.2431;13.5246,14.9029,.228;14.7721,15.6366,.3017;17.2616,12.7864,-.063;15.9715,13.5344,-.0253;15.9981,14.9498,.3215;17.2204,15.6316,.3956;19.6872,12.7915,.2809;18.4821,13.5132,.259;18.4645,14.9102,.3451;19.6926,15.6214,.2994;-.0002,17.1109,-.0614;-1.2323,17.7811,.3321;-1.2189,19.1931,.3299;.0204,19.8848,.2394;2.4727,17.0335,.2737;1.2672,17.7795,.2093;1.2637,19.1646,.2822;2.5046,19.8767,.27;4.902,17.0092,.3314;3.7042,17.7371,.387;3.718,19.1659,.3217;4.9446,19.8831,.1985;7.3981,16.9815,-.0778;6.1195,17.734,-.0016;6.1616,19.1803,.1707;7.3824,19.8556,.1106;9.8463,17.0331,.0593;8.6395,17.7365,.1017;8.6287,19.1343,.1274;9.8592,19.8362,.1686;12.298,16.9902,-.233;11.0576,17.7213,.021;11.0805,19.1238,.1357;12.3129,19.8513,.1492;14.792,17.0335,.2261;13.5812,17.7452,-.1604;13.5436,19.1834,.0643;14.7553,19.8807,.0322;17.2252,17.0503,.433;15.9991,17.752,.3109;16.0045,19.1657,.1025;17.2161,19.8435,.035;19.6864,17.0603,.3825;18.4525,17.7677,.4277;18.445,19.1748,.265;19.6715,19.8972,.2115;-.1354,16.5487,-1.4226;6.6792,17.3092,-1.2971;13.0091,17.3575,-1.4523;1.3675,14.1729,-1.574;10.4284,15.1386,-1.3802;16.6331,13.2421,-1.2975;1.1475,9.7435,-1.3515;6.9063,8.8275,-1.5938;13.55,9.8602,-1.4708;4.0908,8.7016,-1.5454;10.4393,8.6842,-1.476;17.8908,6.7953,-1.2607;-1.7752,2.6345,-1.5929;5.5378,2.6408,-1.533;13.9429,2.6184,-1.3802;1.2797,1.4694,-1.4663;8.7794,1.5213,-1.3773;16.5671,.2575,-1.6355;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="183">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.139384254703e-2" y3="-9.063566583739e-3" z3="1.392944233178e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.189584272514e0" y3="6.984324204551e-1" z3="-1.251191398415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155307824249e0" y3="2.145361291179e0" z3="-3.790926333108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.267702080638e-2" y3="2.894546025810e0" z3="2.018930938548e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516882630587e0" y3="1.021124415641e-3" z3="4.672817136689e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270094182547e0" y3="6.825367147341e-1" z3="-2.534250043984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276235647005e0" y3="2.198219783062e0" z3="-1.959574615064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516368654471e0" y3="2.873319831968e0" z3="1.120302676907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952471893390e0" y3="2.065492708287e-2" z3="1.363750714190e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711450282707e0" y3="7.250648781649e-1" z3="-4.522845510812e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687930669884e0" y3="2.148292222698e0" z3="-4.935612786723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911071190173e0" y3="2.896042308866e0" z3="-2.391577430841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379780824805e0" y3="-1.204958613122e-2" z3="-3.690477937550e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184532219037e0" y3="6.917280048285e-1" z3="-1.355594743953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.217905293093e0" y3="2.144815005548e0" z3="-3.628717661291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403199198239e0" y3="2.876098443040e0" z3="4.879173926530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881269149951e0" y3="-1.467111843004e-2" z3="1.415202892526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652738028784e0" y3="6.867915809509e-1" z3="-2.035694751704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662353277259e0" y3="2.189907404095e0" z3="-6.610039588981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866462243226e0" y3="2.856879913034e0" z3="3.898901660661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230410745942e1" y3="-6.670814552698e-3" z3="2.353345056348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106745065712e1" y3="7.038854165237e-1" z3="2.454060901438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106729342158e1" y3="2.142684668314e0" z3="3.654849701796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227730514185e1" y3="2.865610215241e0" z3="3.787934853451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471789866279e1" y3="1.865883202509e-2" z3="-5.408090074298e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351616979999e1" y3="6.976092888626e-1" z3="1.004568567532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346972140322e1" y3="2.152160660980e0" z3="-7.624204408128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474043285506e1" y3="2.906686896935e0" z3="-1.648394349941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724088475602e1" y3="-2.516892447576e-2" z3="-3.811509529483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593369294380e1" y3="7.419346881856e-1" z3="-4.269240962531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599118847927e1" y3="2.172777657462e0" z3="-1.727008177359e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719139260712e1" y3="2.839962362850e0" z3="-1.062782146271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969346375765e1" y3="2.874755507301e-2" z3="-2.994515922326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846643338721e1" y3="7.424983790385e-1" z3="-1.866462911013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842429489618e1" y3="2.120075856345e0" z3="-1.888423742216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965874488921e1" y3="2.884333443336e0" z3="-3.171000520163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.503979744847e-2" y3="4.244313065428e0" z3="3.113739408574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235612646431e0" y3="4.954624205482e0" z3="3.530187484608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.229092601256e0" y3="6.380337250921e0" z3="5.333215648432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.902659617675e-4" y3="7.091396404681e0" z3="5.741792987705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496511053056e0" y3="4.274000517887e0" z3="3.421050387046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256106681924e0" y3="4.975700480097e0" z3="4.516291982183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245191200982e0" y3="6.373776098692e0" z3="5.436639649572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477879924851e0" y3="7.111043467207e0" z3="4.190526315217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936927784455e0" y3="4.286571740517e0" z3="1.832782879265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720948157568e0" y3="4.977732541712e0" z3="3.667850899912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730451325443e0" y3="6.400701699956e0" z3="3.438250650163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927637685884e0" y3="7.071069722839e0" z3="9.852226128597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388110734824e0" y3="4.239382499097e0" z3="2.749142695274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151390617751e0" y3="4.961853641920e0" z3="2.575020356614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164314542947e0" y3="6.383744331252e0" z3="1.973530242257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389743339457e0" y3="7.052351049710e0" z3="1.089776748023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846290813873e0" y3="4.258341380656e0" z3="5.578359726345e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613383682314e0" y3="4.956669574491e0" z3="4.581953837856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609245829926e0" y3="6.363316129721e0" z3="3.354127235410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849322066761e0" y3="7.053740107078e0" z3="2.920775328795e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229740851779e1" y3="4.259445299221e0" z3="5.205602932437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107481524117e1" y3="4.973231297613e0" z3="6.275053276301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105753462895e1" y3="6.394051698095e0" z3="5.049348448784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230432099019e1" y3="7.120047216299e0" z3="4.227997004949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475250102146e1" y3="4.309374179998e0" z3="2.230692035010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354406118378e1" y3="4.987132571052e0" z3="4.475570211082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354248244451e1" y3="6.399779671752e0" z3="5.001788705354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477271647200e1" y3="7.100485278789e0" z3="3.907046214677e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721816814535e1" y3="4.271492391441e0" z3="3.974317087555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598362383717e1" y3="4.990593573830e0" z3="1.754577160845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597698039585e1" y3="6.389353496478e0" z3="2.565419536349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718916203542e1" y3="7.132556282621e0" z3="-3.055426798305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967778662741e1" y3="4.273607386994e0" z3="1.269470765036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843459507661e1" y3="4.937734863967e0" z3="1.444203338110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848601702936e1" y3="6.385662342721e0" z3="6.699591858320e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968946967090e1" y3="7.105886022507e0" z3="3.867847423517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.410942189248e-2" y3="8.491020152948e0" z3="4.180267656809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223048408814e0" y3="9.221814210519e0" z3="3.890955654062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224200526623e0" y3="1.065605363662e1" z3="2.616139945702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.023104009518e-2" y3="1.137906748504e1" z3="5.033522441092e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456162756659e0" y3="8.476590905069e0" z3="2.243121134518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202112433070e0" y3="9.166683821105e0" z3="2.468759489933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217389134656e0" y3="1.063824281098e1" z3="-2.153272886157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488814577608e0" y3="1.135995248793e1" z3="-3.881755163349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897289765334e0" y3="8.454865552111e0" z3="-3.652906654527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629225436403e0" y3="9.201967608367e0" z3="-2.497122263543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685839002193e0" y3="1.065623194747e1" z3="-5.841011571006e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914796107708e0" y3="1.133990128293e1" z3="6.595108395649e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414577893868e0" y3="8.468815360805e0" z3="-2.434014155374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156666742947e0" y3="9.228785790424e0" z3="-4.255547870748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152090103832e0" y3="1.064835392098e1" z3="-5.163414920055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361320083481e0" y3="1.131727569270e1" z3="1.240853184486e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838778514490e0" y3="8.449276256186e0" z3="-1.487978584455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.620225988921e0" y3="9.220674830699e0" z3="2.468361059802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612841185707e0" y3="1.059348263365e1" z3="8.646201996171e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858026205139e0" y3="1.131183892111e1" z3="1.186621913945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232453913769e1" y3="8.454686523737e0" z3="6.280384347082e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111441916336e1" y3="9.189063203153e0" z3="-2.937691190971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108425339988e1" y3="1.064237734301e1" z3="-5.616141182074e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228706420672e1" y3="1.134555552815e1" z3="1.922870455863e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479765010432e1" y3="8.500793710493e0" z3="1.472478183083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356362940163e1" y3="9.126149895790e0" z3="-2.241165138082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354421110470e1" y3="1.068571485071e1" z3="-2.964768484281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477977950931e1" y3="1.138217006212e1" z3="-1.748414948781e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721642619662e1" y3="8.561783408379e0" z3="2.319522905569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598893689934e1" y3="9.241769111534e0" z3="1.329957486287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599324223110e1" y3="1.066916860544e1" z3="3.960456702132e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723054575943e1" y3="1.134395144387e1" z3="1.357428221172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966532400997e1" y3="8.513530753585e0" z3="4.022210401987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843008945882e1" y3="9.233728781335e0" z3="3.284776229332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843304151921e1" y3="1.065928396638e1" z3="3.113603041319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967707544508e1" y3="1.136656934056e1" z3="3.040401825627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.031028493118e-3" y3="1.276092593391e1" z3="-2.458185706654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202527198422e0" y3="1.350377566445e1" z3="1.514662665368e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225867400687e0" y3="1.491267549568e1" z3="8.663013230223e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.124024858416e-2" y3="1.565071404949e1" z3="-2.913838750060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492096482017e0" y3="1.275642045718e1" z3="2.670849035084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252830941734e0" y3="1.345610659450e1" z3="-3.009395561001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274946850101e0" y3="1.493523378030e1" z3="-3.411398195398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486705122211e0" y3="1.563338904457e1" z3="9.964787273037e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912142274099e0" y3="1.275200483672e1" z3="2.402930318632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688992825536e0" y3="1.346787337807e1" z3="1.796358143832e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681077413267e0" y3="1.490632789340e1" z3="2.356024545346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911899252737e0" y3="1.560513225743e1" z3="3.417234761981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.370509592417e0" y3="1.273834340287e1" z3="2.932999007595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146799045721e0" y3="1.345588841275e1" z3="3.338586602158e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149712479250e0" y3="1.487540145095e1" z3="3.454904089917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378900753485e0" y3="1.555059878219e1" z3="2.447016942933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846738383674e0" y3="1.272226952111e1" z3="2.138253745867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.598852691876e0" y3="1.344124699528e1" z3="2.717052476183e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582132528707e0" y3="1.484585201960e1" z3="2.068804057713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807327187050e0" y3="1.557755261789e1" z3="-1.429325313803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229548913834e1" y3="1.273766342036e1" z3="2.322899558610e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106516754177e1" y3="1.341262412443e1" z3="2.180313294259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109231246750e1" y3="1.483357315516e1" z3="-8.851914437038e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233294079441e1" y3="1.556657100491e1" z3="6.793540463168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473391857220e1" y3="1.278038908521e1" z3="1.503417370741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352965964762e1" y3="1.346708586437e1" z3="2.430823282898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352455555088e1" y3="1.490292488201e1" z3="2.280397527319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212654069e1" y3="1.563662555962e1" z3="3.016746469635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726163846950e1" y3="1.278644936146e1" z3="-6.301498039071e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597153215680e1" y3="1.353443986596e1" z3="-2.529705308269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599814944058e1" y3="1.494981087209e1" z3="3.214892115136e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722042272829e1" y3="1.563159054011e1" z3="3.956254183602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968720591617e1" y3="1.279148324543e1" z3="2.809446652826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848208458504e1" y3="1.351321721122e1" z3="2.590303649400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846446801052e1" y3="1.491019857420e1" z3="3.450506769351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969256235248e1" y3="1.562136487760e1" z3="2.994189127529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.185716158752e-4" y3="1.711087319080e1" z3="-6.137801104778e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232275338713e0" y3="1.778107618514e1" z3="3.320735601991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.218916685231e0" y3="1.919311592044e1" z3="3.299117202516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.039598307534e-2" y3="1.988480025414e1" z3="2.393615573098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472695606467e0" y3="1.703349743211e1" z3="2.736534149888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267225243333e0" y3="1.777950760293e1" z3="2.092778223483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263741557430e0" y3="1.916464265823e1" z3="2.821873389235e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504645258570e0" y3="1.987666431301e1" z3="2.699849021190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901979681791e0" y3="1.700918535558e1" z3="3.314440064374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704237883097e0" y3="1.773708594193e1" z3="3.869824855966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717981329936e0" y3="1.916588760678e1" z3="3.217391979820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944554313043e0" y3="1.988306941210e1" z3="1.985239768965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398078225539e0" y3="1.698151462218e1" z3="-7.784349810642e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119465703880e0" y3="1.773403905461e1" z3="-1.556648423049e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161647563573e0" y3="1.918026046265e1" z3="1.707028871464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382419799546e0" y3="1.985564619171e1" z3="1.106119236987e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846278697346e0" y3="1.703314753640e1" z3="5.934889933479e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639483821330e0" y3="1.773646401214e1" z3="1.016604075371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628659772993e0" y3="1.913429875666e1" z3="1.273970473443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859158645563e0" y3="1.983621596558e1" z3="1.686081544894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229802299552e1" y3="1.699015137065e1" z3="-2.330146359028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105760653888e1" y3="1.772127955351e1" z3="2.103830345811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108051078148e1" y3="1.912375526573e1" z3="1.357077603817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231285474820e1" y3="1.985129288764e1" z3="1.491785552080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479199522206e1" y3="1.703354963641e1" z3="2.260730508959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358123595449e1" y3="1.774523162743e1" z3="-1.603790090448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354356742809e1" y3="1.918343298879e1" z3="6.434018265978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475529551505e1" y3="1.988069744190e1" z3="3.221270588186e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722523429446e1" y3="1.705031903030e1" z3="4.330320339108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599911346692e1" y3="1.775197580284e1" z3="3.108580459948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600452189652e1" y3="1.916572789249e1" z3="1.024934588710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721611752787e1" y3="1.984354524837e1" z3="3.501250944958e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968642227696e1" y3="1.706027229016e1" z3="3.824893333914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845246698420e1" y3="1.776772370225e1" z3="4.277215209140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844499692092e1" y3="1.917479990373e1" z3="2.649905772218e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967154727596e1" y3="1.989717909525e1" z3="2.115382677255e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.354373820477e-1" y3="1.654873308647e1" z3="-1.422594579678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679157276210e0" y3="1.730922753497e1" z3="-1.297119675425e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300908532259e1" y3="1.735748112183e1" z3="-1.452286592791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.367529211475e0" y3="1.417286381730e1" z3="-1.573973026455e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042844868463e1" y3="1.513859770926e1" z3="-1.380197727099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663311623919e1" y3="1.324212518568e1" z3="-1.297526461441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.147519377058e0" y3="9.743548905500e0" z3="-1.351538921847e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906292439264e0" y3="8.827536580035e0" z3="-1.593778859473e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.354995689692e1" y3="9.860210245234e0" z3="-1.470809615545e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.090753692492e0" y3="8.701601663715e0" z3="-1.545367558505e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.043931466830e1" y3="8.684186481584e0" z3="-1.476004307904e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789075741928e1" y3="6.795317324761e0" z3="-1.260666858754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775212131371e0" y3="2.634499064052e0" z3="-1.592862063464e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.537844952649e0" y3="2.640807899012e0" z3="-1.532974320009e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394287513164e1" y3="2.618356874594e0" z3="-1.380180715355e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279652538422e0" y3="1.469377986659e0" z3="-1.466318672099e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779390036945e0" y3="1.521345249214e0" z3="-1.377348153108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656710513414e1" y3="2.574855655979e-1" z3="-1.635511041595e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0114,-.0091,.0139;-1.1896,.6984,-.1251;-1.1553,2.1454,-.3791;.0327,2.8945,.0202;2.5169,.001,.0467;1.2701,.6825,-.2534;1.2762,2.1982,-.196;2.5164,2.8733,.112;4.9525,.0207,.0136;3.7115,.7251,-.0452;3.6879,2.1483,-.0494;4.9111,2.896,-.2392;7.3798,-.012,-.0369;6.1845,.6917,-.1356;6.2179,2.1448,-.3629;7.4032,2.8761,.0488;9.8813,-.0147,.1415;8.6527,.6868,-.2036;8.6624,2.1899,-.0661;9.8665,2.8569,.3899;12.3041,-.0067,.2353;11.0675,.7039,.2454;11.0673,2.1427,.3655;12.2773,2.8656,.3788;14.7179,.0187,-.0541;13.5162,.6976,.1005;13.4697,2.1522,-.0762;14.7404,2.9067,-.1648;17.2409,-.0252,-.3812;15.9337,.7419,-.4269;15.9912,2.1728,-.1727;17.1914,2.84,-.1063;19.6935,.0287,-.0299;18.4664,.7425,-.1866;18.4243,2.1201,-.1888;19.6587,2.8843,-.3171;.015,4.2443,.3114;-1.2356,4.9546,.353;-1.2291,6.3803,.5333;.0008,7.0914,.5742;2.4965,4.274,.3421;1.2561,4.9757,.4516;1.2452,6.3738,.5437;2.4779,7.111,.4191;4.9369,4.2866,.1833;3.7209,4.9777,.3668;3.7305,6.4007,.3438;4.9276,7.0711,.0985;7.3881,4.2394,.2749;6.1514,4.9619,.2575;6.1643,6.3837,.1974;7.3897,7.0524,.109;9.8463,4.2583,.5578;8.6134,4.9567,.4582;8.6092,6.3633,.3354;9.8493,7.0537,.2921;12.2974,4.2594,.5206;11.0748,4.9732,.6275;11.0575,6.3941,.5049;12.3043,7.12,.4228;14.7525,4.3094,.2231;13.5441,4.9871,.4476;13.5425,6.3998,.5002;14.7727,7.1005,.3907;17.2182,4.2715,.0397;15.9836,4.9906,.1755;15.977,6.3894,.2565;17.1892,7.1326,-.0306;19.6778,4.2736,.1269;18.4346,4.9377,.1444;18.486,6.3857,.0067;19.6895,7.1059,.3868;-.0241,8.491,.418;-1.223,9.2218,.3891;-1.2242,10.6561,.2616;-.0202,11.3791,.0503;2.4562,8.4766,.2243;1.2021,9.1667,.0247;1.2174,10.6382,-.2153;2.4888,11.36,-.0388;4.8973,8.4549,-.3653;3.6292,9.202,-.2497;3.6858,10.6562,-.0584;4.9148,11.3399,.066;7.4146,8.4688,-.2434;6.1567,9.2288,-.4256;6.1521,10.6484,-.0516;7.3613,11.3173,.1241;9.8388,8.4493,-.1488;8.6202,9.2207,.0247;8.6128,10.5935,.0865;9.858,11.3118,.1187;12.3245,8.4547,.0628;11.1144,9.1891,-.2938;11.0843,10.6424,-.0562;12.2871,11.3456,.0192;14.7977,8.5008,.1472;13.5636,9.1261,-.2241;13.5442,10.6857,-.2965;14.7798,11.3822,-.0175;17.2164,8.5618,.232;15.9889,9.2418,.133;15.9932,10.6692,.0396;17.2305,11.344,.1357;19.6653,8.5135,.4022;18.4301,9.2337,.3285;18.433,10.6593,.3114;19.6771,11.3666,.304;-.008,12.7609,-.0246;-1.2025,13.5038,.1515;-1.2259,14.9127,.0866;-.0212,15.6507,-.2914;2.4921,12.7564,.0267;1.2528,13.4561,-.3009;1.2749,14.9352,-.3411;2.4867,15.6334,.0996;4.9121,12.752,.2403;3.689,13.4679,.1796;3.6811,14.9063,.2356;4.9119,15.6051,.3417;7.3705,12.7383,.2933;6.1468,13.4559,.3339;6.1497,14.8754,.3455;7.3789,15.5506,.2447;9.8467,12.7223,.2138;8.5989,13.4412,.2717;8.5821,14.8459,.2069;9.8073,15.5776,-.1429;12.2955,12.7377,.2323;11.0652,13.4126,.218;11.0923,14.8336,-.0885;12.3329,15.5666,.0679;14.7339,12.7804,.1503;13.5297,13.4671,.2431;13.5246,14.9029,.228;14.7721,15.6366,.3017;17.2616,12.7864,-.063;15.9715,13.5344,-.0253;15.9981,14.9498,.3215;17.2204,15.6316,.3956;19.6872,12.7915,.2809;18.4821,13.5132,.259;18.4645,14.9102,.3451;19.6926,15.6214,.2994;-.0002,17.1109,-.0614;-1.2323,17.7811,.3321;-1.2189,19.1931,.3299;.0204,19.8848,.2394;2.4727,17.0335,.2737;1.2672,17.7795,.2093;1.2637,19.1646,.2822;2.5046,19.8767,.27;4.902,17.0092,.3314;3.7042,17.7371,.387;3.718,19.1659,.3217;4.9446,19.8831,.1985;7.3981,16.9815,-.0778;6.1195,17.734,-.0016;6.1616,19.1803,.1707;7.3824,19.8556,.1106;9.8463,17.0331,.0593;8.6395,17.7365,.1017;8.6287,19.1343,.1274;9.8592,19.8362,.1686;12.298,16.9902,-.233;11.0576,17.7213,.021;11.0805,19.1238,.1357;12.3129,19.8513,.1492;14.792,17.0335,.2261;13.5812,17.7452,-.1604;13.5436,19.1834,.0643;14.7553,19.8807,.0322;17.2252,17.0503,.433;15.9991,17.752,.3109;16.0045,19.1657,.1025;17.2161,19.8435,.035;19.6864,17.0603,.3825;18.4525,17.7677,.4277;18.445,19.1748,.265;19.6715,19.8972,.2115;-.1354,16.5487,-1.4226;6.6792,17.3092,-1.2971;13.0091,17.3575,-1.4523;1.3675,14.1729,-1.574;10.4284,15.1386,-1.3802;16.6331,13.2421,-1.2975;1.1475,9.7435,-1.3515;6.9063,8.8275,-1.5938;13.55,9.8602,-1.4708;4.0908,8.7016,-1.5454;10.4393,8.6842,-1.476;17.8908,6.7953,-1.2607;-1.7752,2.6345,-1.5929;5.5378,2.6408,-1.533;13.9429,2.6184,-1.3802;1.2797,1.4694,-1.4663;8.7794,1.5213,-1.3773;16.5671,.2575,-1.6355;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.2421672</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.1625895</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1873401</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.0349085</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0541295</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3325739</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.2318071</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.2830286</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1519503</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.8394116</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.0753727</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1055209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.5741607</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.9979133</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0736200</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35848.0157086</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7691153</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316246</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.2749934</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.3032256</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0236049</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5588431</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6383191</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0257397</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5781440</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6479915</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287910</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5933717</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6464172</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294509</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6112944</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6403983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299209</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6259545</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6379677</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299441</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6236039</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6278914</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0300134</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6223099</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6236390</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299868</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6241978</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6244081</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0299223</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6289980</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6287968</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0298865</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.631007</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.307759845914e-3 1.080777595992e-3 -1.394877523343e-3 -2.855848781128e-2 -3.558302998987e-3 -6.323580810534e-3 2.448002909255e-2 -1.991123527835e-2 -5.977272121638e-3 1.733666982799e-2 2.096509063609e-2 -6.416369130132e-3 -5.601127162202e-3 -1.823888328462e-2 -9.389605169684e-3 -1.078362407783e-2 -1.125943493835e-2 -5.261619781896e-3 -3.470357006504e-3 1.080987958336e-3 -1.582307871514e-3 -1.246136073105e-3 -1.105890810898e-3 -1.451001864087e-3 -2.051972262315e-3 3.307322787021e-2 8.284340559794e-3 -4.304279266351e-3 -1.495272920805e-2 1.116851311923e-2 1.877583313623e-2 -1.672129817500e-2 -1.174269149336e-2 4.422962810795e-3 1.308485195672e-3 2.625484321669e-3 -1.611975214111e-2 2.370238172566e-2 -3.409075521695e-3 -1.105916583450e-2 -4.393954643120e-3 1.510442661559e-2 -1.459483955153e-2 1.144669106307e-2 -1.726923828630e-3 1.541861438646e-2 -1.247298945169e-2 -5.977660174332e-3 4.212202627763e-2 1.506969183353e-2 
2.564071034116e-3 -1.357399859593e-2 -1.443700252122e-2 6.242118679262e-3 1.552692247253e-2 3.024745593293e-2 2.886008696140e-3 7.322144888675e-3 -1.352700315553e-2 -8.113646929311e-4 9.020287236506e-3 2.984867352701e-2 1.884248968734e-2 -2.495951876416e-2 3.268668251448e-3 -8.708002854950e-3 -7.312662475884e-3 -3.119826766108e-3 2.147959795628e-3 -8.229342487301e-3 7.253891697613e-3 5.437162480308e-4 7.963313394663e-3 3.782418799200e-2 -2.226778293368e-2 1.249449072239e-2 -2.772252046231e-2 -4.505673698644e-3 -4.901399967328e-3 -2.318822703092e-3 -1.054006376014e-2 -6.944297057380e-3 7.599958196138e-4 -2.080477762859e-2 -1.099232031243e-4 1.656261299755e-3 -1.035456402577e-2 3.665144174875e-3 -1.239005898971e-3 -2.050262556558e-2 1.510221360696e-2 -5.149369314280e-2 -3.517066033994e-2 -2.678320463829e-3 1.630521871079e-2 2.048062493774e-2 1.613366948662e-2 1.094713839114e-5 1.128432191063e-2 -9.847372798144e-3 1.604607453918e-2 3.588857631981e-3 1.119891890541e-5 -8.307535820283e-3 -8.964405693426e-3 
-1.051116695702e-2 3.178347672825e-3 -1.574715758292e-2 -1.238425845426e-2 -2.723367803950e-2 -6.655137138284e-3 1.940916646342e-2 2.105682593721e-2 -8.020947006523e-3 -1.239182717230e-2 3.644583761837e-3 -2.554744410248e-2 1.034072935796e-2 1.116862401648e-2 -4.650211303385e-3 -2.623318454929e-2 1.038201024751e-2 2.404905539572e-2 9.565815342803e-3 1.385068458520e-2 -1.733935205838e-2 -3.549324777068e-4 5.389847452699e-3 -8.838420909346e-3 -9.076065840721e-3 -3.266361580558e-2 -1.378789622645e-2 -8.813882708819e-3 1.236999097324e-2 2.452297652041e-2 5.208591013104e-3 -3.992412307773e-3 2.407672383859e-2 1.255156077484e-2 1.745768983408e-2 2.102488325994e-3 -1.136705414028e-2 -1.298872213801e-2 4.093425510350e-3 6.662464784540e-3 2.197921908746e-2 1.224506362970e-2 3.678189984340e-3 -1.137763406196e-2 -1.336805512916e-2 1.566350391735e-2 -7.805820744029e-4 -1.405199050478e-2 -3.065887291822e-2 -2.027478656376e-2 -2.377799568021e-2 -3.483851062459e-3 -1.192634162005e-2 3.391933196407e-3 -9.691411341974e-4 
6.653245772943e-3 1.733052926817e-2 -3.196781575910e-3 -1.273474602141e-2 7.572890272131e-3 7.736533944643e-3 3.341367352846e-3 -8.983807423016e-3 -1.299356273667e-2 1.349648933907e-2 5.557104196398e-3 -5.700244442881e-3 -2.118885144732e-2 2.193792856702e-3 -1.051962449003e-2 -1.689631295663e-2 8.556772424316e-3 2.977429821736e-2 3.117519991499e-2 -2.891066622311e-2 -1.611151410864e-2 -2.207322867964e-3 -7.016434807755e-4 1.523981903137e-2 1.686224017304e-2 1.387738140376e-2 5.469735852137e-3 -1.963400169474e-2 -1.116540158802e-2 1.737775705702e-2 -2.897551694126e-2 -1.305949649433e-2 1.759697371184e-2 2.150677405559e-5 1.247372358093e-2 1.123224266747e-2 1.426671022698e-2 3.318596056431e-2 -1.812635610376e-2 1.783628192573e-2 1.644584640245e-2 -1.860933830694e-3 1.804744943203e-2 3.811814044097e-3 -2.809790030128e-2 -2.620323507140e-2 -1.420835813484e-2 4.260733416978e-2 1.005007920792e-2 -4.580068369656e-3 -1.202558754450e-2 7.330749339674e-3 -3.437336009847e-3 7.062088812429e-3 1.787594843050e-2 
9.354591835516e-3 -2.120192798372e-3 -9.586567839414e-3 4.734280227268e-3 2.032047028500e-2 2.515924240913e-2 -1.439608609333e-3 -2.320495381382e-2 1.164385101099e-3 2.880766801573e-2 -1.005029159655e-3 -1.121091325256e-3 1.027297568135e-2 -5.988645463278e-3 4.162927514213e-2 -3.517919273768e-2 -1.288134781931e-2 -1.806070804806e-2 5.287343510018e-3 -7.505245436220e-3 7.859179845163e-4 6.948969594393e-3 3.093895267554e-2 1.908849139799e-2 6.961180651334e-3 1.214795087578e-3 -1.948558398269e-2 2.776835533899e-2 1.028947276216e-2 4.433982899371e-3 -1.259395414481e-2 -2.327520221788e-2 -2.367276016838e-2 -1.213718948974e-3 -1.437546833633e-2 2.552460688100e-2 2.418796208593e-2 -6.228534453246e-4 6.948522444351e-3 -2.204157360730e-2 -5.618122257017e-3 -2.794862169797e-2 -1.748816062571e-2 1.836316744811e-2 7.664666304762e-3 -2.652710837540e-3 -5.545222131709e-3 1.965623936202e-2 -9.010564172951e-4 -2.326108499109e-2 -2.261953895511e-3 6.026919362957e-3 3.528555729847e-2 1.950242903981e-2 -5.192523316797e-3 
-2.236808199156e-2 1.820486183728e-3 -5.117920025938e-3 -1.560220026815e-2 6.876258098985e-3 -1.048007320361e-2 2.964416495794e-3 -2.754852798836e-2 2.112208162403e-2 -1.051496186286e-2 2.957541464898e-3 1.838477352532e-3 -1.508163080300e-2 -1.227458705014e-2 -2.084340481108e-3 1.191801359849e-2 5.749346409112e-3 -1.839595711791e-3 -6.630271218123e-4 -1.177048635767e-2 5.081937257098e-3 -1.153212920152e-2 1.784820575168e-2 -1.649215175875e-2 1.333601191207e-2 4.049090505626e-3 7.686567414985e-3 6.656735698529e-3 -1.456782497240e-2 2.676311460939e-2 2.285111666360e-2 -2.429401355687e-2 -1.005840403048e-2 -1.896559659050e-2 2.096876965244e-2 -1.921355648366e-2 3.073702487491e-2 -2.124280816174e-3 4.133035561590e-3 -1.282769676088e-2 2.359198982506e-3 3.594489268626e-2 -1.351950630656e-2 -1.567999746869e-2 1.054466103868e-2 3.089309613309e-4 -9.028283102186e-5 2.900747965471e-2 -1.854147102085e-2 -9.961972996996e-3 2.743481266846e-2 3.259130139083e-3 2.132304789364e-2 1.098705201249e-3 1.535571022759e-2 
-1.787239392533e-2 -1.758122497745e-3 -2.347339948149e-2 7.420484140028e-3 6.183339206444e-3 -9.337212138819e-4 -6.838475864051e-3 6.842439012964e-3 8.579765054700e-3 -1.458645850747e-2 -2.184066503987e-2 -1.541177374759e-2 -1.457579506069e-2 -1.175347093188e-3 4.301227806600e-2 -2.524701085903e-2 3.260850636622e-2 -1.923196570695e-2 1.274280460893e-2 1.822685813914e-2 5.294345663760e-3 -2.280812845713e-2 -8.607569166099e-4 -2.265711683826e-2 7.881003694716e-3 1.374376746748e-2 3.914065726903e-2 1.808832196133e-2 -3.524174352753e-3 4.352225158926e-3 -1.958502117489e-2 -9.049435516641e-3 7.663329514667e-3 -2.178013355562e-2 -2.562989032862e-2 2.554705153029e-2 -1.772955772111e-2 -2.102550848923e-2 -2.506330228398e-2 -2.212752790991e-3 -1.721993777331e-2 2.680819201325e-2 -2.134165612309e-3 -4.644959622240e-3 -1.572687785685e-2 1.604678347459e-3 -2.950922601078e-3 3.537575136393e-3 -4.986342175248e-3 -1.542036066588e-2 4.610556425923e-3 -3.731065977244e-3 -1.065423065341e-2 -2.049891519058e-3 2.779336930488e-3 
7.345291703595e-3 1.273265856995e-2 2.082054662035e-2 -1.394348429308e-4 -7.765526673918e-3 3.334616009593e-2 6.543098153638e-3 4.492705466695e-2 5.753863981666e-3 -2.900829237538e-2 -3.013506496134e-2 2.341048791235e-2 -3.325077225188e-2 3.733000474813e-2 6.392517904329e-3 1.348249910837e-2 -5.627617948897e-3 7.918716606208e-3 -4.177399786391e-3 -5.164376867714e-3 4.167526802548e-3 3.114988438203e-2 -1.377732551557e-2 2.318742440480e-2 1.810246134284e-3 3.812278465492e-3 -6.417632700856e-3 3.234831343392e-3 -1.078384696353e-2 -1.220372129392e-2 -9.569413143833e-3 6.340198683212e-4 -1.801633548596e-2 -1.553133705123e-2 3.521447853303e-3 -7.224783303458e-3 -8.846377880298e-3 -2.124765975268e-2 -9.642905084340e-3 6.324645539358e-3 -8.425853487074e-3 7.834220988882e-3 6.195974016878e-4 -8.253406967293e-3 -6.685336927830e-3 1.440530934353e-3 -6.546859223911e-3 -3.934958270065e-3 -1.380698390147e-2 1.967419031501e-2 4.107551663626e-3 9.335570267730e-3 1.465531164063e-2 1.782116270025e-2 7.402608390350e-3 
-4.080510654673e-3 -7.468827505842e-3 1.699304952009e-2 2.040749147562e-2 -2.605501922089e-3 5.468294445684e-3 -2.248619914026e-2 2.561678135021e-3 -6.771424996787e-3 -1.777610057134e-2 1.838680777031e-2 -2.156684582821e-2 -7.210904578519e-3 1.386711423844e-2 -7.662239880716e-3 -2.658229286455e-3 -1.389328252915e-2 2.815487979497e-3 1.776227720602e-2 5.559998692517e-3 -4.274775311594e-3 -9.873284746292e-3 9.059116701463e-4 -1.008457157094e-2 1.640282032328e-2 9.482633546347e-3 -1.071159127947e-2 -2.953091714622e-2 8.268646678981e-3 -2.878142078936e-3 1.991313373282e-2 -1.377326757152e-2 1.991032878786e-2 1.908994135945e-2 1.572503755175e-2 2.872981303326e-2 1.255617625873e-2 -3.944872915668e-2 -5.336830584226e-3 -1.511046233848e-2 3.278055631963e-3 -7.198862125590e-4 1.677493552196e-2 6.255272447003e-3 6.665895689183e-3 1.035390673098e-2 2.371751894652e-2 3.944616795054e-3 3.981894328965e-3 -3.909022651918e-2 2.219493500167e-2 -7.626082002335e-3 -4.857196352696e-4 9.178308213709e-4 -5.819415820173e-4 
-1.656293513743e-3 3.532739331292e-2 -6.840752264859e-3 2.357157673552e-2 -3.851929247688e-2 -1.986444894190e-2 -6.290359254956e-3 1.129904234623e-2 1.892280817094e-2 2.164839373062e-2 1.669619746701e-2 -1.601897514122e-2 -1.815998293604e-2 2.070959311383e-2 1.240474671534e-2 2.188089912990e-2 -7.912677837790e-3 1.165580750256e-2 1.112211389379e-2 -1.539254365643e-2 1.948741502217e-2 9.905959445798e-3 8.489253937613e-3 -3.367005313000e-2 -3.070132840489e-2 -8.738766595457e-3 8.850436102875e-4 8.693971538549e-3 9.151373596415e-3 -3.097030120631e-3 -6.130274990197e-3 -1.331354478311e-2 3.709586260775e-3 -1.522418951338e-2 1.475650836834e-2 -1.769526926426e-2 -1.611338835575e-3 2.181175067476e-2 -1.213617884085e-2 -9.906113952675e-3 1.580984437229e-4 -1.741371196175e-2 -2.537118757541e-2 -5.871288179471e-3 -1.506398564512e-2 1.379012274785e-2 1.160041194723e-2 -3.569981960184e-3 1.468708376640e-3 -7.113571922969e-3 1.168205897028e-2 -1.683810721444e-2 2.769970491063e-2 -1.180972537514e-2 2.099516690163e-2 
-3.783871105491e-3 -9.321224912452e-4 -8.166525645651e-3 2.838435567115e-2 -1.236801463422e-2 1.544949195720e-2 -1.323901630220e-2 -6.791487262134e-3 -1.205625740744e-2 6.775852186214e-3 -1.654112273649e-2 -4.553573428673e-3 1.810027042134e-2 -1.764294013249e-2 8.692396130755e-3 -2.012778002536e-2 3.063119727435e-3 -8.982174810279e-3 1.785797252209e-2 -4.316287025440e-3 -2.308966744913e-3 -2.498301859028e-2 2.803233618879e-2 1.368146787611e-2 -3.798230726454e-2 1.436728258286e-2 1.890957482871e-2 -1.616664586448e-2 -1.973908315421e-4 -6.592808633530e-3 -1.517223866214e-2 -6.719657120076e-4 2.949572743274e-2 1.809974491462e-2 2.378275200416e-2 2.177759424513e-4 -2.053790202601e-2 -1.100357992236e-2 1.128361110749e-2 1.019218166948e-2 9.160257974556e-3 -9.895670115568e-3 -3.078033631373e-3 -2.794499736869e-2 1.555373176636e-2 -8.300708067288e-3 -1.184641715681e-2 2.278530822633e-3 2.038154524816e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-2.658132118402e-2 1.120873767607e-1 9.254972107049e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.149369314280e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.587245990087e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.149369314280e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016093328368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954156911723e-1 5.086396703943e-1 4.659723558316e-1 7.504399209727e-1 4.556907041611e-1 4.994789164690e-1 1.890621980742e-1 4.876200292680e-1 4.890829893628e-2 3.150900467726e-2 6.695914927298e-3 3.116736124855e-2 4.549326223570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022505503480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030419646066e-1 5.035682406917e-1 4.686094199324e-1 7.634926134718e-1 4.578896945689e-1 4.727174584737e-1 1.831679587610e-1 5.076354635696e-1 4.624012763478e-2 2.652746419773e-2 5.716689011893e-3 3.505315277106e-2 4.884525578931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988911824633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898039062443e-1 5.858040996868e-1 3.926423587871e-1 5.793385469005e-1 4.013188859377e-1 5.358573533780e-1 3.056120581283e-1 5.095776466168e-1 4.954070651115e-2 6.439732697309e-2 6.207961523393e-2 5.676562897570e-2 5.617369125959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033318671803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159787147561e-1 4.987776878931e-1 4.704922796272e-1 7.517664288807e-1 4.932055094593e-1 4.929945615430e-1 1.956234359041e-1 4.553762575972e-1 4.793712850075e-2 2.823144873901e-2 1.253582901211e-2 2.581169798744e-2 4.458769190292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012910445873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951898985372e-1 5.087716276119e-1 4.553440062460e-1 7.568645352608e-1 4.582767393171e-1 5.014833751457e-1 1.890457125860e-1 4.873476175606e-1 4.758516215815e-2 3.047529109290e-2 6.597562180416e-3 2.945240681070e-2 4.647651136544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996685099929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.002514170148e-1 5.811344009046e-1 4.035746599461e-1 5.927411752305e-1 3.971371661340e-1 4.876489481143e-1 2.933196691946e-1 5.559966584928e-1 5.636958879555e-2 5.573527850556e-2 6.044266015355e-2 6.268596980654e-2 4.964750763617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984247531672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972163501909e-1 5.837792329721e-1 3.972768963566e-1 5.833229600795e-1 3.881180995792e-1 4.995077069552e-1 2.882205880853e-1 5.640663146158e-1 5.347474094247e-2 5.020509636213e-2 6.458432992439e-2 6.431516677361e-2 5.016004883429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017290781929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905981524675e-1 5.102981584714e-1 4.580781731947e-1 7.587341127137e-1 4.595526431790e-1 4.966533239507e-1 1.921966152892e-1 4.872068637009e-1 4.761473652034e-2 3.153169761946e-2 7.079900135473e-3 3.076743043712e-2 4.697897424973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989305760217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798329234221e-1 5.178394453282e-1 4.564187149187e-1 7.509368615260e-1 4.327731963969e-1 4.965057100555e-1 1.813722250057e-1 5.111393300403e-1 4.713833582984e-2 3.067234392626e-2 3.822024243690e-3 3.419061849723e-2 4.666403102699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998800619929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761120360057e-1 5.202860907864e-1 4.437789641854e-1 7.528843904837e-1 4.535512218423e-1 5.032310034013e-1 1.796937515622e-1 5.014831873287e-1 4.662747453936e-2 3.502338295011e-2 3.441774210062e-3 3.421667125767e-2 4.847067137593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008998092761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952924838420e-1 5.097595438859e-1 4.287570727922e-1 7.468750351734e-1 4.725648626120e-1 5.157029319242e-1 1.890187719332e-1 4.852556105066e-1 4.649699861498e-2 3.480394604875e-2 6.586152608555e-3 2.882316927024e-2 4.906151354906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974998598367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.922385411526e-1 5.841043267911e-1 4.063931193932e-1 5.720091534303e-1 3.820133140910e-1 5.394983932670e-1 2.982604209147e-1 5.220539606456e-1 4.955402916762e-2 5.710245408613e-2 6.790554092299e-2 5.308133281346e-2 5.078401169166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019558262615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977396944646e-1 5.065079870874e-1 4.616518721146e-1 7.690957668584e-1 4.519320967488e-1 4.994789375196e-1 1.795435262259e-1 4.918865713781e-1 4.830919735031e-2 3.189056236356e-2 4.223337979047e-3 3.040519658153e-2 4.689351594276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019517420849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001868272230e-1 5.054127292182e-1 4.665380374829e-1 7.590610530318e-1 4.607103931514e-1 4.743560283879e-1 1.838279733314e-1 5.074698412476e-1 4.532383060684e-2 2.705227258844e-2 5.222084639301e-3 3.566124999620e-2 4.869509994389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996157227740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929536801691e-1 5.825073287585e-1 3.943966063614e-1 5.936115972251e-1 4.093354955988e-1 5.331953389383e-1 3.039907086539e-1 4.975143350469e-1 5.049052441735e-2 6.331316668139e-2 5.969843163521e-2 5.809229730474e-2 5.705771694925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033751235302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147161124189e-1 4.986181186947e-1 4.670682386950e-1 7.569978166321e-1 4.799449569920e-1 4.960324017016e-1 1.963389568620e-1 4.636959361229e-1 4.780988278332e-2 2.982929457254e-2 1.104729094473e-2 2.554096197094e-2 4.611126691171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013224348438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947124694140e-1 5.100973847728e-1 4.533251807713e-1 7.550262123649e-1 4.677964987455e-1 5.061140054815e-1 1.849559425470e-1 4.800698684829e-1 4.731154129773e-2 3.294584361526e-2 5.851190336270e-3 2.846738679603e-2 4.655082381291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993193635310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957877649247e-1 5.834932506801e-1 3.882582909655e-1 6.001581461555e-1 3.965607027796e-1 4.979043443086e-1 2.923582501584e-1 5.534647808759e-1 5.837082947003e-2 5.897522779450e-2 5.664243571678e-2 6.081326323236e-2 5.040634824782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978596092897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960481893883e-1 5.845759134119e-1 4.081914083204e-1 5.641054647817e-1 3.924388393383e-1 4.990151204337e-1 2.961441619744e-1 5.583216424610e-1 5.114945305306e-2 4.655383174439e-2 6.897600193609e-2 6.449896282109e-2 4.857710323264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012950723401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.905731096905e-1 5.112086400043e-1 4.621491947802e-1 7.480755364802e-1 4.671172342405e-1 4.970291870208e-1 1.972093198887e-1 4.780091524330e-1 4.770457973845e-2 3.061081228310e-2 8.358862675411e-3 2.918446331792e-2 4.572063084762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997556094878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788102730625e-1 5.184356020596e-1 4.477249947340e-1 7.603158558515e-1 4.447376302251e-1 5.063135902620e-1 1.746796291366e-1 5.024532844607e-1 4.798240141206e-2 3.250479884657e-2 2.063622726983e-3 3.467712637687e-2 4.685728572357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999739707091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827903574841e-1 5.162951420058e-1 4.447834209140e-1 7.554092730114e-1 4.504867937545e-1 4.996030716473e-1 1.790991156102e-1 5.056286914344e-1 4.557612442262e-2 3.336117351593e-2 3.121726483514e-3 3.479616172896e-2 4.878865507806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994411674785e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785974104558e-1 5.194313516994e-1 4.385321769596e-1 7.480062655607e-1 4.478189964028e-1 5.052205887307e-1 1.810045758359e-1 5.081935769178e-1 4.555051314800e-2 3.325388751722e-2 3.028960630647e-3 3.561510898975e-2 5.015826193658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015877413229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945863112124e-1 5.097536103700e-1 4.520462159350e-1 7.540549025858e-1 4.879701252911e-1 5.028658256541e-1 1.890204626366e-1 4.654911974392e-1 4.661375939777e-2 3.219255589941e-2 8.266282651137e-3 2.664709516058e-2 4.636906899563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011214696890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972802030237e-1 5.082863292166e-1 4.515567629043e-1 7.388504425662e-1 4.727414984751e-1 5.018067534767e-1 1.950653284005e-1 4.830071666038e-1 4.661059810999e-2 3.417977505119e-2 7.438941155012e-3 2.721115806350e-2 4.717973984336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024289243011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988553380600e-1 5.054149867996e-1 4.656682237851e-1 7.731816593829e-1 4.550097865505e-1 4.781288127069e-1 1.791995623846e-1 5.066605518609e-1 4.656585551526e-2 2.654226401360e-2 5.162856864261e-3 3.485141996546e-2 4.904792512169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985325304002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929021528056e-1 5.877559320850e-1 3.861952459122e-1 5.596837059552e-1 4.254550747146e-1 5.437715763736e-1 3.004426814796e-1 5.071261666957e-1 4.703855170682e-2 6.394618100052e-2 6.839643012460e-2 4.996073375500e-2 5.265087139383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974032015084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.876040378929e-1 5.899499381846e-1 4.000337708653e-1 5.940733777718e-1 3.652564062093e-1 5.425617099752e-1 2.845816879875e-1 5.302293536861e-1 5.243071706673e-2 5.412223596997e-2 5.429360688702e-2 6.589490435589e-2 5.300026823147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983151888038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988409235668e-1 5.802406790100e-1 4.042200393379e-1 5.854583578781e-1 3.987698904093e-1 5.338101351214e-1 2.959617915581e-1 5.079574051029e-1 5.009397083390e-2 5.717397397253e-2 6.433427125801e-2 5.459133979306e-2 5.169911019600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991513852483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955490892976e-1 5.809346956435e-1 3.982716486302e-1 5.876733651359e-1 4.067673498627e-1 5.319200568162e-1 3.014788374107e-1 5.042601343730e-1 5.025918142223e-2 6.440093732700e-2 6.078480572490e-2 5.450450616090e-2 5.470924467799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033134567005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158975433103e-1 4.971863745882e-1 4.645033385282e-1 7.798747950334e-1 4.632418224196e-1 4.762837405173e-1 1.738618805448e-1 5.022095075714e-1 4.701424045385e-2 2.676092620523e-2 5.933343721460e-3 3.202013943244e-2 4.834691467829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999951229930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762022842700e-1 5.175556685550e-1 4.476942506920e-1 7.540703817822e-1 4.458817776978e-1 4.971407525343e-1 1.831261833345e-1 5.093280185270e-1 4.633134254354e-2 3.392058396447e-2 2.579403513494e-3 3.784592369228e-2 4.827465882374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994408045660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793000477588e-1 5.174774596354e-1 4.574663675265e-1 7.466905026096e-1 4.369253900702e-1 4.940791289681e-1 1.853703381951e-1 5.108741983808e-1 4.692901129206e-2 3.205571437932e-2 4.326886456669e-3 3.598552868733e-2 4.692747170016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012080608460e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933150019308e-1 5.097265737548e-1 4.407363215560e-1 7.560048525062e-1 4.705868898443e-1 5.153872999442e-1 1.848252038873e-1 4.780623177278e-1 4.959085800819e-2 3.497474170080e-2 5.341980407566e-3 2.773679560709e-2 4.579177158452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010019637924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977072647637e-1 5.079861925468e-1 4.422253282415e-1 7.599399681879e-1 4.626130677004e-1 5.149296148991e-1 1.794783980482e-1 4.827921647768e-1 4.985715151870e-2 3.361458245336e-2 4.714908947699e-3 2.866486146256e-2 4.549613437712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972980632875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907649354275e-1 5.864019860197e-1 4.041970557563e-1 5.741259117033e-1 3.837523467179e-1 5.365809835747e-1 2.961839658338e-1 5.238647482096e-1 5.057830649215e-2 5.645469004949e-2 6.432626734236e-2 5.496339286400e-2 5.078604288427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995464978078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814703579319e-1 5.156448686685e-1 4.623840016662e-1 7.500910281653e-1 4.466136817606e-1 4.915218128692e-1 1.881313974838e-1 4.945838638251e-1 4.802360963550e-2 3.396345614857e-2 5.115233968948e-3 3.265128575640e-2 4.527038019761e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997279137835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836791059586e-1 5.148715229667e-1 4.509682546460e-1 7.585318885325e-1 4.549462077386e-1 4.919417839831e-1 1.812491049513e-1 4.984413849343e-1 4.629638315078e-2 3.148638927724e-2 4.588718254065e-3 3.357108341330e-2 4.670731002834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000463754595e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800224118426e-1 5.178181984249e-1 4.501917175192e-1 7.603734950246e-1 4.589555982494e-1 4.967552272896e-1 1.759764366817e-1 4.957378502125e-1 4.624125442365e-2 3.403847615846e-2 2.800249758120e-3 3.371522095173e-2 4.783761805842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996321165216e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832027315503e-1 5.165305196023e-1 4.555926244804e-1 7.633498138234e-1 4.444622309839e-1 4.958931857201e-1 1.723484665177e-1 5.010765040057e-1 4.758275203115e-2 3.495165103126e-2 1.964999525398e-3 3.279306470762e-2 4.657262123718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000528504229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830804614636e-1 5.146473344542e-1 4.526573060087e-1 7.644882415630e-1 4.473140465798e-1 4.922950947157e-1 1.767556581920e-1 5.044395890964e-1 4.591641603468e-2 3.419411943171e-2 3.448923287235e-3 3.358504946705e-2 4.770626393460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998269734508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876644712315e-1 5.136013580610e-1 4.521392097324e-1 7.653155670186e-1 4.536393304833e-1 5.027609303134e-1 1.681315158340e-1 4.916024747783e-1 4.841134918105e-2 3.497917279042e-2 2.866605476473e-3 3.214583062181e-2 4.501191898536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000841168449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876289089161e-1 5.132132702713e-1 4.488798512128e-1 7.708726036465e-1 4.556275267214e-1 5.039581862502e-1 1.680064177079e-1 4.898302290557e-1 4.838352511896e-2 3.542940479410e-2 2.073410852597e-3 3.171655394393e-2 4.522127995758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992006240457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804742830363e-1 5.167987390357e-1 4.517750502446e-1 7.461816092925e-1 4.468772526166e-1 5.021616987602e-1 1.888403372915e-1 4.938269175541e-1 4.881563532913e-2 3.557021793549e-2 3.680662540549e-3 3.149135227922e-2 4.551248454066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013014363010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925996150335e-1 5.097224736553e-1 4.817056651168e-1 7.408193828425e-1 4.409451259793e-1 4.629630754274e-1 2.001498562989e-1 5.221665768748e-1 4.539192492783e-2 2.462230581502e-2 8.214917671156e-3 3.575301659562e-2 4.796042677142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999738303319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785277338848e-1 5.178430747506e-1 4.454851721870e-1 7.601564133731e-1 4.459712691782e-1 5.027649535663e-1 1.762693451366e-1 5.062149330226e-1 4.725278838199e-2 3.346514347595e-2 2.348018757565e-3 3.588781646469e-2 4.755164113944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993083365821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805765510956e-1 5.184910616743e-1 4.476523500604e-1 7.458885454172e-1 4.481196678437e-1 4.995831875413e-1 1.837466790974e-1 5.047204028929e-1 4.702946578742e-2 3.294613737369e-2 4.253561680471e-3 3.277531865273e-2 4.730043670404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014529550941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991401331691e-1 5.056965771519e-1 4.953257050244e-1 7.353272721420e-1 4.479168416974e-1 4.510924399306e-1 2.039476498066e-1 5.147724404798e-1 4.492726843507e-2 2.440034144660e-2 9.882031724943e-3 3.498472202624e-2 4.711612790626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994752752089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765818051047e-1 5.187712345299e-1 4.491562797241e-1 7.426838155942e-1 4.424210142060e-1 5.047782534383e-1 1.915285298057e-1 5.018844677904e-1 4.846645098627e-2 3.536330788899e-2 4.583342995225e-3 3.269803567104e-2 4.583621435462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992079383703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761173063171e-1 5.214061419419e-1 4.407972057198e-1 7.500276549442e-1 4.427473535370e-1 5.058491251308e-1 1.782795234851e-1 5.117830221564e-1 4.770402182842e-2 3.280244449946e-2 2.616066736724e-3 3.385397907754e-2 4.809553832831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998313762867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749296091794e-1 5.205505912594e-1 4.495998696765e-1 7.510454259896e-1 4.383530586582e-1 5.007619559775e-1 1.796743630721e-1 5.141617584334e-1 4.730337085265e-2 3.248850797556e-2 2.608818966224e-3 3.869694034786e-2 4.813949247811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024774213919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.060529090672e-1 5.003002218946e-1 4.832466236266e-1 7.686104859980e-1 4.520577255717e-1 4.610978091950e-1 1.834146791969e-1 5.078836735655e-1 4.557138221853e-2 2.574135886815e-2 7.839951973979e-3 3.549323807204e-2 4.746415467082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996344319611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790273713872e-1 5.181175435686e-1 4.490948992353e-1 7.582010048872e-1 4.461581101356e-1 5.001267102848e-1 1.789865774072e-1 5.034319001797e-1 4.681708109386e-2 3.396858342855e-2 2.552541079165e-3 3.244344837030e-2 4.741854855363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995641902249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830995164994e-1 5.162836523850e-1 4.478053486087e-1 7.592167970064e-1 4.489458198055e-1 5.021023713833e-1 1.763533111736e-1 4.995800891405e-1 4.766226629250e-2 3.359400417606e-2 3.146799813360e-3 3.138118587559e-2 4.647074008912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003123355174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838389602586e-1 5.151666545841e-1 4.545628006170e-1 7.523188181920e-1 4.468617200110e-1 4.991531869089e-1 1.792951865341e-1 5.035613486579e-1 4.823548520713e-2 3.307051754966e-2 3.598945447403e-3 3.691188045710e-2 4.654785074907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021922931789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030733357068e-1 5.035567245766e-1 4.929361377083e-1 7.519972526348e-1 4.537398312678e-1 4.536615122095e-1 1.935971314746e-1 5.088596156068e-1 4.481971957233e-2 2.411833512308e-2 8.986295694014e-3 3.529749654892e-2 4.727954366590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995239704357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816420754709e-1 5.165228944223e-1 4.515091621741e-1 7.539789453025e-1 4.460243395133e-1 5.021392757761e-1 1.800581717900e-1 4.989239934702e-1 4.816349402746e-2 3.472949118689e-2 3.431580626485e-3 3.197905419766e-2 4.613722639947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995586679129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836645655358e-1 5.166014910770e-1 4.499986431180e-1 7.641596046549e-1 4.529712997705e-1 4.976479791587e-1 1.697027515864e-1 4.994632240635e-1 4.672818551963e-2 3.276309189717e-2 2.140825907587e-3 3.234407037404e-2 4.740094646540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992956096493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789607385844e-1 5.187248305856e-1 4.506912219070e-1 7.523809326710e-1 4.487955375578e-1 4.954580358639e-1 1.810378852157e-1 5.029288572182e-1 4.735348397965e-2 3.227306224331e-2 3.914355613391e-3 3.377493704567e-2 4.666221800724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996078968417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802122042665e-1 5.168149579965e-1 4.665419980207e-1 7.459957440095e-1 4.468863010316e-1 4.856649037219e-1 1.915926544188e-1 4.961144829147e-1 4.774751378506e-2 3.380103005387e-2 6.180637275070e-3 3.332634799132e-2 4.520019293167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011525660778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932526762030e-1 5.091511179170e-1 4.781486138433e-1 7.514364777841e-1 4.497230217054e-1 4.635289373784e-1 1.922943813157e-1 5.132892563342e-1 4.502615449450e-2 2.572965481511e-2 7.893107045106e-3 3.414854245646e-2 4.790371948555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995967517268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810776541121e-1 5.171246397466e-1 4.463533473360e-1 7.498353639493e-1 4.533936106023e-1 5.050008405285e-1 1.816726617525e-1 4.966077537064e-1 4.768870551998e-2 3.433894068181e-2 3.893393366251e-3 3.304339914430e-2 4.593720682211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997527211946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812376027918e-1 5.172317787993e-1 4.480013315529e-1 7.687800594949e-1 4.508536975123e-1 5.028562382264e-1 1.695634188777e-1 4.969578303334e-1 4.837168757079e-2 3.365477276197e-2 1.982381683407e-3 3.178253333830e-2 4.625387900239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001549984990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766810396397e-1 5.195671022206e-1 4.551244211018e-1 7.564813693086e-1 4.501557425369e-1 4.911632509432e-1 1.826760100112e-1 5.024884348845e-1 4.610420297034e-2 3.551486381726e-2 3.773622155815e-3 3.399562898177e-2 4.782429641816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003669271707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843966864945e-1 5.147489956623e-1 4.530239712260e-1 7.572211120081e-1 4.547456450084e-1 4.923489093577e-1 1.791135314858e-1 5.012688606430e-1 4.621787083101e-2 3.293057185926e-2 3.843967576733e-3 3.631394482502e-2 4.749520472913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995111276087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774158380547e-1 5.187821807220e-1 4.449145455528e-1 7.504286557310e-1 4.394202044201e-1 5.074190950553e-1 1.819339972640e-1 5.072913313351e-1 4.822815843693e-2 3.411047739956e-2 3.005457607514e-3 3.548622116387e-2 4.667511334470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016838550956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973675778607e-1 5.075902574195e-1 4.393711472221e-1 7.613447899682e-1 4.710327900376e-1 5.127313664297e-1 1.847689320072e-1 4.804329155009e-1 4.832008352275e-2 3.424738475854e-2 5.434051157357e-3 2.698122970108e-2 4.721602537101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985702105160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900608558951e-1 5.868419901570e-1 3.875863529639e-1 5.851489756707e-1 3.887218892912e-1 5.493305153175e-1 2.942767694472e-1 5.203445706363e-1 5.191056318927e-2 5.971372732472e-2 6.088831510908e-2 5.710225948460e-2 5.377532067321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018450525666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941281727352e-1 5.086847254496e-1 4.884146387087e-1 7.448402822434e-1 4.501744668713e-1 4.579624370328e-1 1.987874125680e-1 5.110777060464e-1 4.509728392751e-2 2.430126205751e-2 8.833415008627e-3 3.862439931806e-2 4.752432369836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013749222227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901240287892e-1 5.132531619200e-1 4.702980942449e-1 7.666046575445e-1 4.346567178583e-1 4.755416585098e-1 1.718670681995e-1 5.260569048095e-1 4.697001930400e-2 2.603812049024e-2 4.010217178663e-3 3.870945529548e-2 4.961911808306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978690745674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946340275838e-1 5.862305260048e-1 3.781675742604e-1 5.804373933549e-1 3.958033481198e-1 5.504064790822e-1 2.919073178916e-1 5.208696802615e-1 5.024041510280e-2 6.114088164895e-2 6.397568731927e-2 5.153352247831e-2 5.334389256594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015887578321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958808574602e-1 5.076549377202e-1 4.455113823690e-1 7.566713406587e-1 4.792077105501e-1 5.063158483463e-1 1.908239559397e-1 4.735161680840e-1 4.669472008503e-2 3.387901200734e-2 6.950175315799e-3 2.594464628127e-2 4.683682350305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011948216300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931699119502e-1 5.088918754294e-1 4.622347405883e-1 7.600370569970e-1 4.594668644565e-1 4.959147494725e-1 1.874907267808e-1 4.836101408977e-1 4.827818986620e-2 3.081458309410e-2 7.679509918934e-3 2.874960227749e-2 4.561026457044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995244197284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782956363416e-1 5.189431130791e-1 4.410398729880e-1 7.520764778766e-1 4.535815714842e-1 5.026810006652e-1 1.777606891200e-1 5.057375271863e-1 4.592724754376e-2 3.302173825061e-2 2.931707087348e-3 3.412835006748e-2 4.911926559412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995702747813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800479894661e-1 5.174766205770e-1 4.408285220928e-1 7.533526228169e-1 4.606961555386e-1 5.025270505953e-1 1.794069589760e-1 4.980867930697e-1 4.552181812808e-2 3.331314412347e-2 3.955664156524e-3 3.229017024122e-2 4.819923803161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014860627125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002057386013e-1 5.071171262195e-1 4.609791881652e-1 7.516318899548e-1 4.616605252658e-1 5.088094314950e-1 1.845157966176e-1 4.774163489328e-1 4.972797407014e-2 3.523502865739e-2 5.552795813291e-3 2.719550153688e-2 4.481328179512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039414063247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.110417136324e-1 5.040094444737e-1 4.809007473317e-1 7.609532131599e-1 5.003274120140e-1 4.873460403624e-1 1.864212199377e-1 4.481822113413e-1 4.826357977095e-2 2.892905688227e-2 1.310023270649e-2 2.439756856817e-2 4.554162306639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975094266185e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976627991627e-1 5.870028890408e-1 4.197371809189e-1 5.489387356229e-1 3.971324562902e-1 5.051095939662e-1 2.890421445868e-1 5.545784326212e-1 4.968667952621e-2 4.251337008783e-2 7.181143777738e-2 6.420113653341e-2 4.767741005014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997234161653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974148471684e-1 5.828483021515e-1 3.755895441175e-1 6.091464006572e-1 4.067752822620e-1 5.113292534547e-1 2.881248453520e-1 5.406025532258e-1 6.124107401687e-2 6.651565505257e-2 5.002292450489e-2 5.756403929833e-2 5.005944039075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023892770209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015375789711e-1 5.057300957145e-1 4.600015087668e-1 7.609214831921e-1 4.548952241655e-1 5.066154914409e-1 1.775810926721e-1 4.918103386309e-1 4.949035155469e-2 3.460777508826e-2 3.237395872001e-3 3.003529718200e-2 4.742913695867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992062884106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012566692125e-1 5.795357719907e-1 4.100165205180e-1 5.947506848984e-1 3.761211289969e-1 5.312721285849e-1 2.976593162102e-1 5.221030611008e-1 5.284718793086e-2 5.455659860172e-2 5.768863720940e-2 6.052895898685e-2 5.372621986467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980470589830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912641392300e-1 5.870154862732e-1 3.818600230566e-1 5.556496399426e-1 4.244342508185e-1 5.427587753166e-1 3.057417024396e-1 5.068584596255e-1 4.654582558057e-2 6.512143579566e-2 6.866303393756e-2 5.060412244673e-2 5.395369536742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019955591560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011559766770e-1 5.049087527234e-1 4.618294287241e-1 7.698976279251e-1 4.531443387790e-1 4.798673478865e-1 1.769281870720e-1 5.096620726548e-1 4.635639871557e-2 2.705806096360e-2 4.746200684528e-3 3.525955661983e-2 4.914164213463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994929998309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793850831753e-1 5.169826443398e-1 4.568894595651e-1 7.537382228299e-1 4.412912283479e-1 4.949462157883e-1 1.804572268255e-1 5.065029205680e-1 4.749885708882e-2 3.067037532407e-2 3.547732283223e-3 3.648964458269e-2 4.653038759026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977022381250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889927197794e-1 5.897461376188e-1 3.918309799863e-1 5.526220244603e-1 4.195877999836e-1 5.454279205316e-1 2.953487472633e-1 5.158629488834e-1 4.683720737825e-2 5.976921042153e-2 6.959332744536e-2 4.929631194145e-2 5.210704555628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998586877978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019531475106e-1 5.789409816575e-1 3.966538533404e-1 6.040737202349e-1 3.959783116661e-1 5.340400993413e-1 2.918850939664e-1 5.125719463918e-1 5.220740176636e-2 5.915213115470e-2 5.546263292877e-2 5.931685016790e-2 5.635070785138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019037186484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019883673733e-1 5.035994242666e-1 4.888531178688e-1 7.573593896046e-1 4.509773696596e-1 4.543035734312e-1 1.884697134992e-1 5.129293532706e-1 4.537097736813e-2 2.517120711297e-2 7.065675613992e-3 3.517499098557e-2 4.777402642923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995267372312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854762518023e-1 5.152954028368e-1 4.528144039180e-1 7.527729477220e-1 4.496200388787e-1 4.943277104959e-1 1.791192980764e-1 5.032134488080e-1 4.664307688403e-2 3.166628810755e-2 3.848523156324e-3 3.354534076792e-2 4.692464085791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974699933364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859373610367e-1 5.918230019535e-1 4.039674336143e-1 5.569830369792e-1 3.933546099434e-1 5.392591472068e-1 2.984348234459e-1 5.265010597364e-1 4.834547588664e-2 5.724991380029e-2 6.860455446475e-2 5.340841455374e-2 5.083110074277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027225303027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023957091903e-1 5.080511201680e-1 4.331227026920e-1 7.729234657031e-1 5.061784157871e-1 5.204347891212e-1 1.729080547226e-1 4.512864655723e-1 4.895905182642e-2 3.221315463746e-2 9.205665209018e-3 2.315219733365e-2 4.639451106401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995393881745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784798945482e-1 5.176624195658e-1 4.561416420963e-1 7.465488870309e-1 4.398116760643e-1 5.062734067643e-1 1.852658428801e-1 4.987233178131e-1 4.986570428674e-2 3.600112143601e-2 2.995128237388e-3 3.233027155316e-2 4.529456946843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989943132881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779121061141e-1 5.187831489594e-1 4.486187659386e-1 7.515596995354e-1 4.432634650817e-1 5.032331124090e-1 1.778809768498e-1 5.053527298048e-1 4.755041603055e-2 3.302182155030e-2 3.118344261820e-3 3.320251319989e-2 4.644603314546e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035274800412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191859470595e-1 4.964390693337e-1 4.788027604759e-1 7.455827122494e-1 4.847731939346e-1 4.830939881396e-1 2.046417696215e-1 4.634498763345e-1 4.765695701012e-2 2.572693998862e-2 1.389793709957e-2 2.763107971457e-2 4.439256945083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985243598884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.832675310242e-1 5.880333145633e-1 3.887394095110e-1 5.875339001023e-1 3.954202990170e-1 5.369388268869e-1 3.025042447595e-1 5.142024414682e-1 5.069363983888e-2 6.296232382619e-2 5.780435530403e-2 5.928116030060e-2 5.786215228208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021716664280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041816215195e-1 5.036272275049e-1 4.717350059645e-1 7.626191820818e-1 4.585895650618e-1 4.701783784703e-1 1.828723020271e-1 5.058567999284e-1 4.591035602843e-2 2.686743611398e-2 5.506388501816e-3 3.508094107607e-2 4.869146000158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017051408826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985801518211e-1 5.055294687423e-1 4.676543446811e-1 7.529953831831e-1 4.474928144274e-1 4.922943942501e-1 1.941257262394e-1 4.962336975018e-1 4.792922751596e-2 3.051519183250e-2 6.458540977645e-3 3.144457169008e-2 4.579789596403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011245559007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918430024995e-1 5.094918071724e-1 4.610845229155e-1 7.513269363412e-1 4.493074904062e-1 4.932603841201e-1 1.974332406538e-1 4.940276713170e-1 4.790501117219e-2 3.048756512538e-2 7.826789582489e-3 3.122410606542e-2 4.602703163572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992814379353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995771573774e-1 5.791234735535e-1 4.072004626662e-1 5.804307247874e-1 3.991370402201e-1 4.722003685993e-1 3.026719549630e-1 5.649315072991e-1 5.283114901963e-2 4.803797225847e-2 6.849724230927e-2 6.690505700614e-2 5.127026929356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996112054597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.058185591726e-1 5.763531111605e-1 3.952642068195e-1 6.061096519147e-1 4.078429655775e-1 4.733024536610e-1 2.938045438241e-1 5.528322480856e-1 5.640871935927e-2 5.508010858843e-2 5.944093152899e-2 6.268883180410e-2 5.116572310056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008596436524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929612211982e-1 5.091681605392e-1 4.585394816317e-1 7.517530510218e-1 4.469521065223e-1 4.978679782449e-1 1.946914323265e-1 4.927563221524e-1 4.839187895978e-2 3.254379621581e-2 6.283564189228e-3 3.095493230041e-2 4.573251122131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014365703243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882412329163e-1 5.135368423586e-1 4.691783599625e-1 7.551370085554e-1 4.444840911178e-1 4.771556134114e-1 1.844263506749e-1 5.200613424259e-1 4.592826813527e-2 2.593207135145e-2 5.436908224251e-3 3.583068117543e-2 4.901693293352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998409663565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763330187177e-1 5.200270645092e-1 4.326982355957e-1 7.549871876626e-1 4.491252274258e-1 5.108531625907e-1 1.805021512056e-1 5.062456122952e-1 4.716061998490e-2 3.394378311722e-2 2.986258442269e-3 3.503406916768e-2 4.851327285063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995193377214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768558173689e-1 5.198332622340e-1 4.485208912614e-1 7.529654490426e-1 4.437726518145e-1 4.981382619660e-1 1.806231315664e-1 5.076354293077e-1 4.649121530204e-2 3.357241831102e-2 3.594584965404e-3 3.475414324663e-2 4.843612082744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017248405363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975909512064e-1 5.066599829961e-1 4.658532866046e-1 7.630848075006e-1 4.470941194801e-1 4.793196915659e-1 1.819025018674e-1 5.142407264551e-1 4.603905706953e-2 2.665938464974e-2 5.244135982778e-3 3.489285062589e-2 4.866690935873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994441341050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775085071732e-1 5.196807884966e-1 4.466733142840e-1 7.531127263568e-1 4.437867410555e-1 5.067687452217e-1 1.775890125213e-1 5.044389550254e-1 4.824130121837e-2 3.403974405264e-2 2.445433870336e-3 3.333822962146e-2 4.681784215305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993293559243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765710245262e-1 5.195001000448e-1 4.458008428887e-1 7.514494515288e-1 4.387763628906e-1 5.035554337475e-1 1.800608018544e-1 5.125992845464e-1 4.752322920005e-2 3.331537082819e-2 2.752944488100e-3 3.389138396902e-2 4.749732873023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997881002812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789627596262e-1 5.175925305500e-1 4.486709630038e-1 7.614503993719e-1 4.452062856520e-1 5.013506920791e-1 1.751521026394e-1 5.050508220232e-1 4.690807359486e-2 3.310265420485e-2 2.357883234456e-3 3.469286721093e-2 4.738296962091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997288334092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813122402883e-1 5.171102739041e-1 4.452368238783e-1 7.619509723808e-1 4.432003466566e-1 5.060089654426e-1 1.709825127909e-1 5.080129017138e-1 4.680775211431e-2 3.271477404218e-2 1.697215769367e-3 3.431049553463e-2 4.794305957587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020471897837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993980765842e-1 5.055067704589e-1 4.668820303713e-1 7.600453941121e-1 4.609375571948e-1 5.011062951923e-1 1.827229244301e-1 4.799011527171e-1 4.950440443296e-2 3.501668568359e-2 5.801380655070e-3 2.829471760784e-2 4.535450839720e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993576744570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771112573289e-1 5.183942733402e-1 4.359892032588e-1 7.515945645664e-1 4.569734358286e-1 5.119796052519e-1 1.819926880598e-1 4.950296032043e-1 4.703276607213e-2 3.593934762270e-2 3.402338746912e-3 3.094828029437e-2 4.718938099458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017704000438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998712312004e-1 5.053424816405e-1 4.537286661050e-1 7.499255577296e-1 4.844951099763e-1 5.063327774339e-1 1.920258189807e-1 4.649261307799e-1 4.748463366784e-2 3.310077068627e-2 7.451721142220e-3 2.729695407765e-2 4.572214701791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996114947986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013509888501e-1 5.802616014703e-1 3.871338334346e-1 6.090149488580e-1 3.960732423770e-1 5.104777383206e-1 2.919259453837e-1 5.387234600624e-1 6.071910401228e-2 6.529720923565e-2 5.179451242313e-2 5.311026002706e-2 5.023210353161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014775779966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952425483637e-1 5.097593017870e-1 4.623325435632e-1 7.507437222090e-1 4.638212960429e-1 5.017410364165e-1 1.866402085464e-1 4.824947391032e-1 4.789395221697e-2 3.376488205639e-2 6.508639769261e-3 2.730490366486e-2 4.652800622619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984837803331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931890945927e-1 5.840303523556e-1 4.070886097772e-1 5.778880716180e-1 3.976168456617e-1 5.047513391540e-1 2.918432526045e-1 5.482842691130e-1 5.455184761039e-2 5.380740067924e-2 6.258590858718e-2 6.213644555540e-2 4.706436602218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995437810962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056842866130e-1 5.778857251785e-1 4.135781595373e-1 5.911834043992e-1 3.955311646711e-1 5.034724634066e-1 2.912696760623e-1 5.386074814554e-1 5.569759617148e-2 5.687075896620e-2 6.065516465498e-2 5.733292607356e-2 4.766900377279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018253637047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012235800316e-1 5.038592025078e-1 4.612078603787e-1 7.504660354521e-1 4.862585940068e-1 4.982948622066e-1 1.939155104706e-1 4.627224880228e-1 4.701949671174e-2 3.164039453443e-2 8.548078874200e-3 2.773321921372e-2 4.536431463568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993626521996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835344091961e-1 5.162597388786e-1 4.504703065599e-1 7.571216421830e-1 4.441444188329e-1 5.008218171899e-1 1.743553761661e-1 5.063961814974e-1 4.715603914294e-2 3.121503402011e-2 2.783867736013e-3 3.229496461000e-2 4.707272598341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993696686483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799131751617e-1 5.175548464073e-1 4.383663606806e-1 7.531877330387e-1 4.515655917519e-1 5.059086210581e-1 1.804858041332e-1 5.032430034841e-1 4.599421475887e-2 3.281053532160e-2 3.242356806780e-3 3.289470950581e-2 4.852973437442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994747720647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814361681384e-1 5.178093512562e-1 4.421513037475e-1 7.529281934537e-1 4.544381836813e-1 5.027622998761e-1 1.772964045670e-1 5.021782241766e-1 4.577167330595e-2 3.313439833370e-2 3.192356888105e-3 3.283261599378e-2 4.881654722873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994610877550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797480043557e-1 5.177981907495e-1 4.492318827495e-1 7.556501189880e-1 4.447431403443e-1 5.056208215235e-1 1.765970048704e-1 5.010380591100e-1 4.816086242958e-2 3.366097648923e-2 2.684815761130e-3 3.321338851636e-2 4.646361166294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994334288241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836555979857e-1 5.159735337626e-1 4.501548163062e-1 7.606335421029e-1 4.456666239345e-1 4.975222190406e-1 1.726406928440e-1 5.068653576337e-1 4.655144840365e-2 3.197714543956e-2 2.371855517872e-3 3.265013751737e-2 4.767131775259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995518847630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819615325304e-1 5.168059507365e-1 4.449409400729e-1 7.601456074567e-1 4.495734459210e-1 5.065944550470e-1 1.722675612049e-1 5.023178172568e-1 4.751534935605e-2 3.230739878411e-2 1.881882466963e-3 3.207541441836e-2 4.713149237832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994668661818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807728307065e-1 5.168811462684e-1 4.488132997490e-1 7.574956427443e-1 4.465581216548e-1 5.026079796516e-1 1.764944654132e-1 5.016863447774e-1 4.771477633106e-2 3.293818409415e-2 2.393040463190e-3 3.363871007515e-2 4.667411988938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018715496151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988839864730e-1 5.074533435009e-1 4.782682203621e-1 7.584935479484e-1 4.506217506753e-1 4.671354031607e-1 1.823240149409e-1 5.137162395027e-1 4.545525699885e-2 2.540196661029e-2 5.380845071837e-3 3.654635669635e-2 4.903456420952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997011784203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781421576950e-1 5.186248667639e-1 4.453643510513e-1 7.539966124922e-1 4.480429488344e-1 5.061836968265e-1 1.789325054677e-1 5.031164054303e-1 4.812210273840e-2 3.346290726463e-2 2.696731672915e-3 3.377205176805e-2 4.655444619820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995573761780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813897369125e-1 5.167774852660e-1 4.496811906413e-1 7.592201040492e-1 4.434393614828e-1 5.026805196441e-1 1.750759596970e-1 5.034915538662e-1 4.803303998373e-2 3.378067637023e-2 2.369096816464e-3 3.305127268841e-2 4.658376436211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019557887125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987482530010e-1 5.071306984795e-1 4.497186727931e-1 7.606465757383e-1 4.810165067601e-1 5.028884600451e-1 1.825383461627e-1 4.753320286464e-1 4.747416174372e-2 3.364196698999e-2 5.599081551781e-3 2.779291744269e-2 4.703021777069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993470793091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975661740437e-1 5.839625524950e-1 3.915541987418e-1 5.875071932124e-1 4.071938850970e-1 5.386732754936e-1 2.910142558011e-1 5.123477480696e-1 4.940908777573e-2 6.247401469473e-2 6.027883610663e-2 5.674661117448e-2 5.474296038527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996718756314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764489955833e-1 5.190659131569e-1 4.495670519617e-1 7.573248725789e-1 4.433420682195e-1 4.994089898969e-1 1.803035586649e-1 5.052512790444e-1 4.754384589860e-2 3.380642381535e-2 2.535267095033e-3 3.508701807296e-2 4.703347232537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008543344687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882384445098e-1 5.139998533518e-1 4.688687608834e-1 7.579853968198e-1 4.420393639761e-1 4.724993042706e-1 1.812282168396e-1 5.220065299354e-1 4.595661409568e-2 2.568820069834e-2 5.377591654086e-3 3.535712841455e-2 4.929793923827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973639705866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933366113142e-1 5.880664150040e-1 3.934904963180e-1 5.807309357727e-1 3.856262273850e-1 5.475106120710e-1 2.806425108142e-1 5.266518957122e-1 5.035963540493e-2 5.674421672553e-2 6.158870191972e-2 5.718736642788e-2 5.170408099647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036345889841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150587084052e-1 4.982407440547e-1 4.731500914915e-1 7.721990762485e-1 4.710544531730e-1 4.716996122357e-1 1.792373443990e-1 4.955784194424e-1 4.630037399179e-2 2.695796706305e-2 8.727504719896e-3 2.956437364285e-2 4.857722097383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020787024637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955736359432e-1 5.087547387886e-1 4.475214496287e-1 7.696193132980e-1 4.675140263145e-1 5.010484852884e-1 1.744388092585e-1 4.907328000941e-1 4.734067179007e-2 3.621909550121e-2 4.671248642394e-3 2.944416427958e-2 4.790858580923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005960685082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829752321088e-1 5.139556860022e-1 4.437726279542e-1 7.737662005450e-1 4.532099472723e-1 5.003894401570e-1 1.718440649909e-1 5.001015192291e-1 4.664585401953e-2 3.438659481655e-2 1.610473974164e-3 3.561579516937e-2 4.768724884304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000015192429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794064789791e-1 5.166239946840e-1 4.475538604914e-1 7.534924936420e-1 4.545600722655e-1 4.986595830311e-1 1.822400799831e-1 4.995369233292e-1 4.667681667743e-2 3.515621172764e-2 2.836442049699e-3 3.580047492781e-2 4.747176064127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992817807237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780267856558e-1 5.193809170061e-1 4.464117988719e-1 7.515959887834e-1 4.441474599784e-1 5.081761433181e-1 1.790832220318e-1 5.003693517104e-1 4.911899908402e-2 3.378160471835e-2 2.477398892952e-3 3.414028626817e-2 4.610785091713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984925666574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899932135029e-1 5.867113469467e-1 3.848689815565e-1 5.887761201124e-1 3.949392195741e-1 5.467707682083e-1 2.901874754606e-1 5.200203004442e-1 5.013057439977e-2 6.210657700722e-2 6.013050898233e-2 5.544585218133e-2 5.484472819725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980144294517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952339749287e-1 5.854496607010e-1 3.951034184360e-1 5.820104719222e-1 3.913376481355e-1 5.434953555050e-1 2.882620853043e-1 5.200292297312e-1 5.058862002054e-2 5.774701097259e-2 6.301812243023e-2 5.623368917520e-2 5.163500725469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014236885447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933843212026e-1 5.107620692894e-1 4.764519625735e-1 7.592035741397e-1 4.467502157126e-1 4.657986392649e-1 1.829514681287e-1 5.180086923181e-1 4.584717669390e-2 2.520520138343e-2 5.883643014660e-3 3.524993756934e-2 4.873998415613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996537820180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804849195888e-1 5.172404257055e-1 4.478095309680e-1 7.558055652884e-1 4.477826717544e-1 5.031288219889e-1 1.777968263450e-1 5.027053534853e-1 4.780735041644e-2 3.313500599208e-2 2.481358586429e-3 3.370639954801e-2 4.665359051268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997241010180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791661854786e-1 5.186255897711e-1 4.412888526640e-1 7.569094361944e-1 4.446868274986e-1 5.080118322173e-1 1.760774603369e-1 5.086175313184e-1 4.718284969275e-2 3.293584015371e-2 2.035479440853e-3 3.334280299489e-2 4.836032241855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011527884566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920436783354e-1 5.106552913075e-1 4.434642241713e-1 7.532210147432e-1 4.747874461557e-1 5.105271357655e-1 1.849741426062e-1 4.807779050772e-1 4.765813014157e-2 3.320532874341e-2 5.737705163763e-3 2.764826144738e-2 4.682762090834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995109191306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798686576510e-1 5.179512959653e-1 4.499421971787e-1 7.549091133716e-1 4.412733897213e-1 5.064112888303e-1 1.766051486730e-1 5.038298933153e-1 4.838579972909e-2 3.346408499218e-2 2.627132477314e-3 3.335456015149e-2 4.648662924976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994175415637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836088729070e-1 5.168291884487e-1 4.420345706309e-1 7.502193800557e-1 4.566023539865e-1 5.013517346640e-1 1.799183741066e-1 5.004016513558e-1 4.543539700361e-2 3.289741371033e-2 3.780866348674e-3 3.250659681139e-2 4.858901560795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976365579600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936233121759e-1 5.867902803890e-1 4.305693612127e-1 5.478909423481e-1 3.871543349363e-1 4.971364786219e-1 2.968954615872e-1 5.589786706613e-1 5.007337281026e-2 4.359463185130e-2 7.249748045027e-2 6.455748616832e-2 4.660376638727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017919671770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923559622158e-1 5.123742076006e-1 4.658865858527e-1 7.558018222447e-1 4.694031982756e-1 4.965370851187e-1 1.839096232305e-1 4.800307216726e-1 4.746410754919e-2 3.226584728717e-2 7.208640706382e-3 2.778487872205e-2 4.689699129399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998549948253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775943437676e-1 5.194082084267e-1 4.463391295124e-1 7.588275661961e-1 4.447062331172e-1 5.048285461886e-1 1.758546019929e-1 5.068032399574e-1 4.768824178732e-2 3.415388172715e-2 2.171466213693e-3 3.261915940556e-2 4.755532996084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002050717526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820191250271e-1 5.151987626666e-1 4.540782710971e-1 7.609730187026e-1 4.429858208237e-1 4.991493821879e-1 1.803501339332e-1 5.029150547158e-1 4.764707546827e-2 3.403310665683e-2 3.322761493708e-3 3.315311080456e-2 4.622509394826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995454747652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787525307690e-1 5.177504940054e-1 4.429965990004e-1 7.534505696012e-1 4.538704662218e-1 5.054433473475e-1 1.806365955273e-1 4.970916748073e-1 4.733076010396e-2 3.519594422674e-2 3.307741385477e-3 3.273765032287e-2 4.689037433329e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020078082617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966228824868e-1 5.068811991087e-1 4.638556427000e-1 7.712684563111e-1 4.513138586403e-1 5.021360335618e-1 1.768606585706e-1 4.879360133077e-1 4.956365310932e-2 3.341120852615e-2 5.434904156298e-3 2.897473587140e-2 4.581883626730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002113854855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833492096738e-1 5.158634250337e-1 4.532290792345e-1 7.634021457575e-1 4.411990070209e-1 5.062623027334e-1 1.713250852718e-1 5.015756522448e-1 4.949057327327e-2 3.667642062024e-2 1.674893871999e-3 3.260397570726e-2 4.546208441213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997410246468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771167125307e-1 5.189669045789e-1 4.494840120606e-1 7.564998907315e-1 4.485882786859e-1 4.983244143632e-1 1.774510577496e-1 5.058197847126e-1 4.660733264225e-2 3.487774538554e-2 2.964234842690e-3 3.297857785825e-2 4.773130032671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016233724117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924508139374e-1 5.106029636015e-1 4.468683387128e-1 7.579102563017e-1 4.790784195237e-1 5.077224667525e-1 1.828177148278e-1 4.771723372687e-1 4.773923900275e-2 3.390914346139e-2 5.841165238856e-3 2.704209684176e-2 4.707876864671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999239489401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815535637810e-1 5.170120688579e-1 4.454229221729e-1 7.636926371007e-1 4.500432311874e-1 5.014489756650e-1 1.733555647523e-1 5.031814943115e-1 4.671379306925e-2 3.342934092843e-2 1.851009277900e-3 3.345397989416e-2 4.808090840222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997857941935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834679644746e-1 5.151630536519e-1 4.436397656846e-1 7.639881933964e-1 4.523509710178e-1 5.024252742628e-1 1.727574128081e-1 5.018698622232e-1 4.664592135263e-2 3.296256379597e-2 2.307832833677e-3 3.292792601064e-2 4.735120042248e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997851308119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806886329539e-1 5.169609689633e-1 4.471862028156e-1 7.539399785716e-1 4.427998176238e-1 5.034422905384e-1 1.805003058536e-1 5.084810258728e-1 4.745604436276e-2 3.167924321116e-2 3.029832953876e-3 3.454842623616e-2 4.713853816219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988839844215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938229969759e-1 5.852616005684e-1 3.968327294673e-1 5.946717492513e-1 3.834845976050e-1 5.407322597702e-1 2.881651611807e-1 5.227152509655e-1 5.150339166731e-2 5.908314434917e-2 5.806697188748e-2 6.035627141326e-2 5.414371911348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974474662865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946952175810e-1 5.860741404291e-1 3.791122301408e-1 5.794125397723e-1 4.020270092090e-1 5.516095381218e-1 2.838148283804e-1 5.214185436598e-1 4.843700348560e-2 6.093365141364e-2 6.374387045187e-2 5.058067199284e-2 5.261541822726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014700999356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.913546577165e-1 5.105088218015e-1 4.618351441427e-1 7.684786309685e-1 4.484047137258e-1 4.802673175013e-1 1.761059822376e-1 5.168032004405e-1 4.645224416847e-2 2.647940066820e-2 4.133069239095e-3 3.440233004695e-2 4.947548669908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996105788035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761661857704e-1 5.192515098916e-1 4.517568595275e-1 7.517426689515e-1 4.422309447875e-1 4.988604900205e-1 1.808981374670e-1 5.084904109569e-1 4.737915630968e-2 3.479413443203e-2 2.880028501707e-3 3.467221393491e-2 4.698304748366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022112584484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998570277582e-1 5.063933951561e-1 4.628305834789e-1 7.657245814239e-1 4.572809513861e-1 4.791318340103e-1 1.765305185612e-1 5.108617344615e-1 4.621092702551e-2 2.658750458506e-2 3.875966448757e-3 3.693678985935e-2 4.989077032901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016053441133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967998463290e-1 5.083949794356e-1 4.424709207993e-1 7.655898460557e-1 4.689973121326e-1 5.110606909369e-1 1.761009479900e-1 4.844058364647e-1 4.885276826968e-2 3.353937755817e-2 3.579944334467e-3 2.924724198035e-2 4.701372884636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997847411249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787343647152e-1 5.177056543376e-1 4.499813480950e-1 7.616887587101e-1 4.397718875769e-1 5.049601813936e-1 1.763541459174e-1 5.046884627306e-1 4.848529500782e-2 3.430643216825e-2 2.171325319026e-3 3.287078351827e-2 4.612877175944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997644480909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784347452658e-1 5.181295050162e-1 4.407144583580e-1 7.624942885291e-1 4.476045947189e-1 5.052813606579e-1 1.726242335824e-1 5.083239232562e-1 4.684310071884e-2 3.468230385154e-2 1.679854091438e-3 3.270976175849e-2 4.812235110418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983670037996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860798331061e-1 5.872807520498e-1 3.986201734950e-1 5.870363767037e-1 3.841882586527e-1 5.375067963580e-1 2.966281472379e-1 5.217881173071e-1 5.153826408771e-2 5.988203615676e-2 5.947726492421e-2 5.959106396643e-2 5.405295395109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013943081305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962594508112e-1 5.080613894381e-1 4.511720900897e-1 7.542366646892e-1 4.666926539805e-1 5.028694561097e-1 1.842437998134e-1 4.876411525519e-1 4.752510129678e-2 3.300312185425e-2 5.244744856685e-3 2.944572423290e-2 4.754773158033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992753147449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772174091244e-1 5.195358709136e-1 4.428220639782e-1 7.541852588518e-1 4.445767954724e-1 5.079415238441e-1 1.781442891970e-1 5.051201292130e-1 4.803830553126e-2 3.329264278677e-2 2.522493250163e-3 3.263081232935e-2 4.672555295674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993135321745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765569475704e-1 5.188519975138e-1 4.505582317692e-1 7.533172065417e-1 4.360000812209e-1 5.017293143199e-1 1.806418291643e-1 5.121483844432e-1 4.786603746749e-2 3.245777415415e-2 2.722873365485e-3 3.343501880745e-2 4.684962540705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017459779191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971940062009e-1 5.076144831640e-1 4.463113356391e-1 7.544949603249e-1 4.799174132571e-1 5.070772074350e-1 1.872830413472e-1 4.761943061130e-1 4.729996286519e-2 3.366511267853e-2 6.760734134596e-3 2.669574740581e-2 4.695146862609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976893777596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883672198621e-1 5.874898959980e-1 3.829206267618e-1 5.704715825182e-1 4.067664131997e-1 5.485237780926e-1 2.961326843128e-1 5.165981638475e-1 4.861768471432e-2 6.120930616705e-2 6.589336462231e-2 5.204297634488e-2 5.186008115459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014904618457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931358641515e-1 5.103835165227e-1 4.639352737028e-1 7.603172409318e-1 4.463878106555e-1 4.812448240476e-1 1.788233824616e-1 5.186277082834e-1 4.646327480574e-2 2.634179098960e-2 4.791820090556e-3 3.555463200134e-2 4.889747981264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997331230531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793350601960e-1 5.183673869454e-1 4.427989629276e-1 7.563122379493e-1 4.421918845860e-1 5.072334440140e-1 1.792262427382e-1 5.054679939624e-1 4.821194455821e-2 3.324554932122e-2 2.852232947636e-3 3.494157873756e-2 4.714671164797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993954871242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793235286485e-1 5.182382856457e-1 4.445760211722e-1 7.595810782232e-1 4.484501156712e-1 5.065220909842e-1 1.727997680413e-1 5.032092116591e-1 4.740015974029e-2 3.229517286500e-2 1.990691799641e-3 3.242913447232e-2 4.713961231980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999890563248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823277782596e-1 5.163581479506e-1 4.514184771609e-1 7.562872706000e-1 4.481215431569e-1 4.980117092415e-1 1.798571843393e-1 5.041015697749e-1 4.660119782100e-2 3.227098661067e-2 3.328571956623e-3 3.350769987522e-2 4.769842650098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999241086376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828481816786e-1 5.155460585805e-1 4.551414145614e-1 7.545459129307e-1 4.436247251698e-1 4.942088452082e-1 1.807268252360e-1 5.072205843118e-1 4.713250364637e-2 3.205944238470e-2 3.965784928244e-3 3.517904683039e-2 4.704176090889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017455946878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990840878601e-1 5.059650690344e-1 4.879412039859e-1 7.446171590978e-1 4.499816435302e-1 4.561264817000e-1 1.958646057240e-1 5.165540431239e-1 4.483468241784e-2 2.442608794227e-2 8.187049128058e-3 3.611026110345e-2 4.776357222998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992269889705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800876622756e-1 5.179887657216e-1 4.407638139780e-1 7.510294572911e-1 4.488934219840e-1 5.031817959975e-1 1.787318939446e-1 5.067056979152e-1 4.591611461004e-2 3.264184746790e-2 2.746832085833e-3 3.446074270813e-2 4.912184372588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995643754957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811699763422e-1 5.173156197500e-1 4.503336582083e-1 7.606398527338e-1 4.438237180392e-1 5.024242620500e-1 1.723491242089e-1 5.058995814996e-1 4.762377463783e-2 3.184929374420e-2 2.257753983634e-3 3.301289204860e-2 4.694424771047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997772167815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831189520930e-1 5.151519330122e-1 4.546710867160e-1 7.551244147247e-1 4.482918962169e-1 4.967745855951e-1 1.806497684369e-1 5.006679983845e-1 4.741155722139e-2 3.139135750773e-2 4.054065901803e-3 3.430005616179e-2 4.616449584276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997027538796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831030781958e-1 5.158897354965e-1 4.486457689679e-1 7.550522631349e-1 4.474617198939e-1 4.994891740853e-1 1.797685114995e-1 5.055694434971e-1 4.679725093111e-2 3.087553297157e-2 3.967794078352e-3 3.324757425603e-2 4.715969178795e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000171177222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218527948414e0 3.985360337936e-1 1.180153407999e0 1.139995670647e0 1.872418929269e0 1.384269749323e-1 7.483274843807e-2 -7.033971490974e-2 5.289825253265e-3 1.663621098441e-2 1.250659783983e-2 9.558764649386e-3 3.627779912446e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993199233791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215951013607e0 3.996321761668e-1 1.695431994160e0 1.130487439677e0 1.353839927171e0 -1.463583440936e-2 7.455893552016e-2 9.039971831929e-2 4.059134111304e-3 1.120187588397e-2 1.265382720296e-2 1.475125581492e-2 4.867770565593e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984272396849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202939533592e0 4.077044294747e-1 1.699036374207e0 1.126545925020e0 1.343551469057e0 -1.325007479927e-2 7.560171386224e-2 9.457633068067e-2 3.870013108325e-3 1.137626497436e-2 1.277036605117e-2 1.498718041451e-2 4.562871205818e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.990770993260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204093050961e0 4.065201670146e-1 1.161538141119e0 1.141113661128e0 1.873109192501e0 1.463810578256e-1 7.774301303658e-2 -6.780099782485e-2 5.080358626300e-3 1.732165611425e-2 1.246917941140e-2 9.810358144926e-3 3.392155201922e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996255719718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227898130147e0 3.936425071194e-1 1.696128228919e0 1.135864792075e0 1.348843772221e0 -1.522152231632e-2 7.500022883866e-2 8.713822346709e-2 3.958348264986e-3 1.108288982168e-2 1.250603561196e-2 1.468558554928e-2 4.728499999090e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989618192401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209634618021e0 4.031526821272e-1 1.692285458037e0 1.129417195292e0 1.349804510195e0 -1.189904264495e-2 7.543683575365e-2 9.396422191044e-2 4.166754664503e-3 1.122727368809e-2 1.282621298902e-2 1.478678273513e-2 4.814689632766e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996411470363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229173744517e0 3.933286159557e-1 1.170386417790e0 1.144314648604e0 1.866732415225e0 1.394413201029e-1 7.365027877732e-2 -6.749917427701e-2 5.098425718755e-3 1.614131775529e-2 1.273488198224e-2 9.035874315412e-3 3.872703895876e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993265887417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218030112400e0 4.007970587958e-1 1.661995571459e0 1.125410497879e0 1.391919144855e0 -5.893406794911e-3 7.574475101216e-2 7.751047028429e-2 3.758814463027e-3 1.141503953332e-2 1.248353715504e-2 1.533745095097e-2 4.756845424383e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.950383400824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.157940874643e0 4.321654069460e-1 1.120355452647e0 1.113508958810e0 1.840441736630e0 1.909952995315e-1 8.799474045431e-2 -4.479485798477e-2 5.385504998382e-3 1.741736703978e-2 1.518281543888e-2 9.562859014626e-3 4.227242656332e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982473844412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201218731196e0 4.093436069879e-1 1.665907364116e0 1.130700071933e0 1.359690270723e0 -3.404015090956e-3 7.945505716637e-2 9.088921075355e-2 4.117596005424e-3 1.139779949370e-2 1.255204345896e-2 1.552714523795e-2 5.078962430998e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980871516524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204641121987e0 4.076805084646e-1 1.676113256515e0 1.121103570902e0 1.367829806822e0 -6.920772045524e-3 7.680679425368e-2 8.614395456659e-2 3.862017500746e-3 1.140627058704e-2 1.257000688641e-2 1.507284505714e-2 4.562135027393e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980991661524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200049889972e0 4.091492621723e-1 1.705401734350e0 1.115431032992e0 1.333257528055e0 -1.170922109282e-2 7.866545468344e-2 1.021780595871e-1 4.178265263869e-3 1.124378963858e-2 1.315853700703e-2 1.504138725080e-2 4.945941643462e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970673735353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.188238088461e0 4.168814754932e-1 1.674168992161e0 1.117604902997e0 1.347890525151e0 -3.465401775168e-3 7.947625656509e-2 1.013852027773e-1 4.045709848474e-3 1.159682778112e-2 1.304231339076e-2 1.515508076349e-2 4.653761738929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964407464169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173930288367e0 4.239359120837e-1 1.675534824311e0 1.114453659964e0 1.335639714367e0 4.102658031721e-4 8.119482098375e-2 1.099874152461e-1 4.074293209517e-3 1.156357037730e-2 1.372495018230e-2 1.518445032763e-2 4.773298946676e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003913258531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.236843215991e0 3.890209301065e-1 1.693974944728e0 1.148934123554e0 1.358559761741e0 -1.785715286759e-2 7.005054291959e-2 7.826397367167e-2 3.876300267164e-3 1.096234510615e-2 1.213180917985e-2 1.438903318549e-2 4.763430946250e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977690565685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198379969487e0 4.099332855307e-1 1.152403926919e0 1.127092240075e0 1.852863770807e0 1.614277189577e-1 8.078336564649e-2 -5.443248073317e-2 5.308649479170e-3 1.691532855459e-2 1.364214846757e-2 9.230981414522e-3 4.141661079572e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984596284914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.209341673773e0 4.038998401519e-1 1.170396289324e0 1.130733344093e0 1.853188250030e0 1.532256797558e-1 7.611423497019e-2 -6.055767447645e-2 5.303138199479e-3 1.646046430542e-2 1.325245922607e-2 9.221105715428e-3 4.017479846544e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964461060825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173693462719e0 4.236776381279e-1 1.669239433818e0 1.127329057875e0 1.327317552649e0 2.700619786183e-3 8.048532956274e-2 1.105178042782e-1 4.245494646089e-3 1.160120308189e-2 1.367724733110e-2 1.513795430229e-2 4.838262647584e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.093348995903e-2" y3="-8.766454794108e-3" z3="1.094088664407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190124343235e0" y3="6.989121368286e-1" z3="-1.285928419774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153999809536e0" y3="2.145222058731e0" z3="-3.823898486645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.290409400314e-2" y3="2.895221961402e0" z3="1.600812100015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516364061018e0" y3="1.170728382642e-3" z3="4.428500309159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269302692634e0" y3="6.830234645404e-1" z3="-2.571089782219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275749814784e0" y3="2.198349132306e0" z3="-2.006916230460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515871895731e0" y3="2.873402327573e0" z3="1.077499127496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951876865528e0" y3="2.122446131168e-2" z3="1.197048566737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711492655160e0" y3="7.252710272809e-1" z3="-4.809267266522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688336567105e0" y3="2.148735297053e0" z3="-5.193584770784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911643765733e0" y3="2.896599534379e0" z3="-2.393624922079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379715931256e0" y3="-1.102218923022e-2" z3="-3.412318085866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184098481185e0" y3="6.914428294752e-1" z3="-1.371787421792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218177760280e0" y3="2.145108484278e0" z3="-3.646849819186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403396532412e0" y3="2.876517532036e0" z3="4.974361208521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882322672774e0" y3="-1.381913775520e-2" z3="1.467317545041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653174881280e0" y3="6.864844764736e-1" z3="-2.008991005540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662913460941e0" y3="2.190795124202e0" z3="-6.538004117464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866764240420e0" y3="2.857169448937e0" z3="3.906272868070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230489305548e1" y3="-5.449655213023e-3" z3="2.365991385400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106743934039e1" y3="7.046286145655e-1" z3="2.470527898429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106735022025e1" y3="2.143301279430e0" z3="3.649060496611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227738904905e1" y3="2.866168460093e0" z3="3.762945367220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814792604e1" y3="2.022267815666e-2" z3="-5.740837528246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351677490375e1" y3="6.988826561211e-1" z3="9.811390717921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346984444930e1" y3="2.153259818959e0" z3="-7.987331965084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474040563021e1" y3="2.907311739442e0" z3="-1.690340518495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724055550893e1" y3="-2.480495544658e-2" z3="-3.847275391070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593428935885e1" y3="7.422271393462e-1" z3="-4.308460879937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599190940512e1" y3="2.172251034412e0" z3="-1.753753321911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719173174093e1" y3="2.840763621293e0" z3="-1.072951846735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969360534435e1" y3="2.893601373332e-2" z3="-3.299659828809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846638157004e1" y3="7.432859988302e-1" z3="-1.899695212995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842468301047e1" y3="2.120642824063e0" z3="-1.914981367408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965860062020e1" y3="2.885059399450e0" z3="-3.204304442458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.570732432478e-2" y3="4.244190020854e0" z3="3.071924326051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234759949266e0" y3="4.955197433868e0" z3="3.520488005883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228835730087e0" y3="6.380421652570e0" z3="5.339506608883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256006545604e-3" y3="7.091392626661e0" z3="5.733864561760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496222581740e0" y3="4.274511160066e0" z3="3.381241429308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256466943693e0" y3="4.976151137553e0" z3="4.477545176484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245029686667e0" y3="6.373926627260e0" z3="5.411510093318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477027371649e0" y3="7.110863765111e0" z3="4.170604126525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936428377662e0" y3="4.286276058253e0" z3="1.856576375936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720449991402e0" y3="4.977578125354e0" z3="3.665736585659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729722065740e0" y3="6.400831293092e0" z3="3.431808115082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926735298173e0" y3="7.070632988133e0" z3="9.939225072510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387735525130e0" y3="4.240074387563e0" z3="2.788379558434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150363163882e0" y3="4.961696778483e0" z3="2.611775859134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164050405327e0" y3="6.383651525176e0" z3="1.998650688010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389108652806e0" y3="7.052129766748e0" z3="1.109876436794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846478554463e0" y3="4.258448273700e0" z3="5.595152930337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613462291716e0" y3="4.956878408500e0" z3="4.618568477164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609170044039e0" y3="6.363062146393e0" z3="3.372315807728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849278010719e0" y3="7.053637192294e0" z3="2.915011090735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229793384623e1" y3="4.259804725145e0" z3="5.184776328400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107570136635e1" y3="4.973237601603e0" z3="6.277794170970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105733024714e1" y3="6.394216573170e0" z3="5.053008430854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230481101031e1" y3="7.120846311603e0" z3="4.218701613828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475210328755e1" y3="4.309807371322e0" z3="2.205905306593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354451027719e1" y3="4.988098077988e0" z3="4.462634048247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354235162288e1" y3="6.399802111575e0" z3="4.998809621484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477291564928e1" y3="7.099391789782e0" z3="3.920741529086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721895669138e1" y3="4.271741101329e0" z3="3.930580583719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598378250813e1" y3="4.990418985094e0" z3="1.752677821445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597669575874e1" y3="6.389040960865e0" z3="2.577450724674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718946055223e1" y3="7.133094945258e0" z3="-2.820059763144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967765151570e1" y3="4.273642366051e0" z3="1.262799020502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540544667e1" y3="4.938311222087e0" z3="1.456780811914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848575297574e1" y3="6.386097470745e0" z3="1.045299708916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968949128871e1" y3="7.106322631781e0" z3="3.905841590710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.364573153721e-2" y3="8.490843497640e0" z3="4.189302585613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222222546420e0" y3="9.222570956351e0" z3="3.910062840376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224593869582e0" y3="1.065645794051e1" z3="2.628539015079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.055300071761e-2" y3="1.137933165780e1" z3="5.064601128350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456097078508e0" y3="8.477470981956e0" z3="2.220230211263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202030340006e0" y3="9.167242146256e0" z3="2.436976688142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217450441270e0" y3="1.063909388431e1" z3="-2.155177462688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489278434433e0" y3="1.136085929675e1" z3="-4.065369083133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897413619568e0" y3="8.453926269638e0" z3="-3.655050518739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629702309145e0" y3="9.201462632277e0" z3="-2.518465066297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685321586311e0" y3="1.065549557539e1" z3="-6.224504762866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914454256283e0" y3="1.134106829719e1" z3="6.024106135979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414582065089e0" y3="8.468902110029e0" z3="-2.435761753398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156813443685e0" y3="9.227717014278e0" z3="-4.282363951603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152558542292e0" y3="1.064856805115e1" z3="-5.570842091314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361742180977e0" y3="1.131775901236e1" z3="1.186325481115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838880753248e0" y3="8.448669026450e0" z3="-1.509845085400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621451959824e0" y3="9.221060878754e0" z3="2.116372069096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612286848551e0" y3="1.059367430206e1" z3="8.070563291475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857563013822e0" y3="1.131246606418e1" z3="1.135505879962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232483214775e1" y3="8.454072028758e0" z3="6.229510640650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111459338365e1" y3="9.188972138888e0" z3="-2.962108478988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108444633918e1" y3="1.064267572673e1" z3="-5.978470992723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228768860032e1" y3="1.134600488170e1" z3="1.755426743336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479803098223e1" y3="8.500226315415e0" z3="1.504433900171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356411547440e1" y3="9.126617409077e0" z3="-2.225138943656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354510630014e1" y3="1.068481870509e1" z3="-2.949635924422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477998358748e1" y3="1.138180759646e1" z3="-1.470437067386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721740738437e1" y3="8.561701656770e0" z3="2.370459277201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598861950282e1" y3="9.242525668277e0" z3="1.381057221939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599386533505e1" y3="1.066932775916e1" z3="4.504854621015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723047063344e1" y3="1.134350737374e1" z3="1.418298629699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966580075572e1" y3="8.513639000301e0" z3="4.057109457087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072822505e1" y3="9.233843741402e0" z3="3.340745200033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843316702033e1" y3="1.065934623128e1" z3="3.173698997801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967711995170e1" y3="1.136714364855e1" z3="3.077862610000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.522214236785e-3" y3="1.276103466480e1" z3="-2.169499784012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203051181079e0" y3="1.350437553074e1" z3="1.567090721878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225918609892e0" y3="1.491288243458e1" z3="9.308287184806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.149743702590e-2" y3="1.565098612570e1" z3="-2.855910200805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491873313584e0" y3="1.275661607451e1" z3="2.362256733260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252851651132e0" y3="1.345612506247e1" z3="-2.990556090217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274487719735e0" y3="1.493602361552e1" z3="-3.372856834655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486729801287e0" y3="1.563300988816e1" z3="1.017165400774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912158377670e0" y3="1.275299220100e1" z3="2.337043753617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689980744090e0" y3="1.346877480453e1" z3="1.740946741321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681717887522e0" y3="1.490603322800e1" z3="2.321014842277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911791518535e0" y3="1.560490912423e1" z3="3.369514788909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371284737538e0" y3="1.273891906884e1" z3="2.870854551297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146690320619e0" y3="1.345649007413e1" z3="3.267950774077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149745682556e0" y3="1.487589090270e1" z3="3.395780794858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378495365322e0" y3="1.555115774104e1" z3="2.436096813727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846481701064e0" y3="1.272263951031e1" z3="2.099485571986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599187385383e0" y3="1.344194737715e1" z3="2.668622320640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581913189762e0" y3="1.484656491733e1" z3="2.050317734479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807264681092e0" y3="1.558014565563e1" z3="-1.424488626302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229547021483e1" y3="1.273867800134e1" z3="2.295939820093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106592430028e1" y3="1.341308653522e1" z3="2.145629598786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109117347818e1" y3="1.483485920575e1" z3="-9.038233549979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233305281115e1" y3="1.556708316707e1" z3="6.935455971485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473382744792e1" y3="1.278114513710e1" z3="1.485407468524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352946900452e1" y3="1.346747055158e1" z3="2.404472596992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411219292e1" y3="1.490360457003e1" z3="2.257040352903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477201833971e1" y3="1.563673784014e1" z3="3.001827232344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726137759838e1" y3="1.278558780999e1" z3="-6.075545249394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597137753390e1" y3="1.353475271640e1" z3="-2.604889463281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599796360475e1" y3="1.494986640665e1" z3="3.203683580757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721987664740e1" y3="1.563167607630e1" z3="3.957913837570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968702861307e1" y3="1.279177792886e1" z3="2.850548396773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848171955265e1" y3="1.351291482381e1" z3="2.629117105645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846411943544e1" y3="1.491036271709e1" z3="3.480498121477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969276554659e1" y3="1.562162082312e1" z3="3.042975216504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.142777817614e-4" y3="1.711168081346e1" z3="-5.550444979121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232821737879e0" y3="1.778137359055e1" z3="3.367755259504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219677100422e0" y3="1.919330199954e1" z3="3.314374333907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.893895517396e-2" y3="1.988527026333e1" z3="2.395284421131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471537576579e0" y3="1.703377154320e1" z3="2.770265993332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266663915576e0" y3="1.778029249790e1" z3="2.147500065431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263039318298e0" y3="1.916511279602e1" z3="2.845856912943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504299133165e0" y3="1.987734853002e1" z3="2.709179548337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901526917188e0" y3="1.700966501788e1" z3="3.300805358383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703986039665e0" y3="1.773767197192e1" z3="3.882407032358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717104235660e0" y3="1.916682029673e1" z3="3.233728670718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944451700779e0" y3="1.988311596800e1" z3="1.987819862657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399025155214e0" y3="1.698237867051e1" z3="-7.740369018145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119956186977e0" y3="1.773422875722e1" z3="-2.162325618014e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161445524976e0" y3="1.918073673667e1" z3="1.719760611130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382636396356e0" y3="1.985652251035e1" z3="1.147399024111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846540391744e0" y3="1.703485891680e1" z3="6.434837493185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639099048000e0" y3="1.773664436936e1" z3="1.056943564861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628534957047e0" y3="1.913501777834e1" z3="1.337273219995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859374310082e0" y3="1.983702866698e1" z3="1.775594509119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229761349416e1" y3="1.699155928459e1" z3="-2.283363418300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105727995484e1" y3="1.772186058421e1" z3="2.923478680937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108074411143e1" y3="1.912453546683e1" z3="1.443617751598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231283312333e1" y3="1.985132745225e1" z3="1.544064383997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479239007240e1" y3="1.703408975452e1" z3="2.254963286563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358080071010e1" y3="1.774617505152e1" z3="-1.567092595746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354401358346e1" y3="1.918422044477e1" z3="6.873759292744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475448581155e1" y3="1.988117844576e1" z3="3.165215941019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722506541722e1" y3="1.705066334230e1" z3="4.308481141460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599931549750e1" y3="1.775227212419e1" z3="3.084969191733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600445886834e1" y3="1.916612732714e1" z3="1.002359582364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721593056651e1" y3="1.984388207987e1" z3="3.209566924875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584525690e1" y3="1.706041460808e1" z3="3.857727082479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845165806886e1" y3="1.776765465247e1" z3="4.269983893341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844487112849e1" y3="1.917543584285e1" z3="2.629647823214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967131133543e1" y3="1.989770225068e1" z3="2.094815966004e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350530584438e-1" y3="1.654847021308e1" z3="-1.416460708739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679989457465e0" y3="1.731103173915e1" z3="-1.296841822987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300669556398e1" y3="1.735909782263e1" z3="-1.447818926329e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364282174290e0" y3="1.417497549985e1" z3="-1.572202880972e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042864698987e1" y3="1.514319013055e1" z3="-1.380556041946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663527476231e1" y3="1.324096945234e1" z3="-1.295946054085e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146085721920e0" y3="9.743520767831e0" z3="-1.352171422779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906413899884e0" y3="8.823218382208e0" z3="-1.595513278543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355250395574e1" y3="9.859393949403e0" z3="-1.470679311803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091369629416e0" y3="8.700284549158e0" z3="-1.547724172473e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044168737594e1" y3="8.683175753138e0" z3="-1.477360784602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789125386605e1" y3="6.796791115014e0" z3="-1.258616498157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774460090739e0" y3="2.636257758069e0" z3="-1.595198115887e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538551449341e0" y3="2.644116169724e0" z3="-1.533720329854e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394312876358e1" y3="2.618535548649e0" z3="-1.383378271657e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278699374387e0" y3="1.468419080842e0" z3="-1.470720414542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779549853943e0" y3="1.521210418761e0" z3="-1.375066897416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656781730093e1" y3="2.575741663874e-1" z3="-1.638943464694e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0109,-.0088,.0109;-1.1901,.6989,-.1286;-1.154,2.1452,-.3824;.0329,2.8952,.016;2.5164,.0012,.0443;1.2693,.683,-.2571;1.2757,2.1983,-.2007;2.5159,2.8734,.1077;4.9519,.0212,.012;3.7115,.7253,-.0481;3.6883,2.1487,-.0519;4.9116,2.8966,-.2394;7.3797,-.011,-.0341;6.1841,.6914,-.1372;6.2182,2.1451,-.3647;7.4034,2.8765,.0497;9.8823,-.0138,.1467;8.6532,.6865,-.2009;8.6629,2.1908,-.0654;9.8668,2.8572,.3906;12.3049,-.0054,.2366;11.0674,.7046,.2471;11.0674,2.1433,.3649;12.2774,2.8662,.3763;14.7181,.0202,-.0574;13.5168,.6989,.0981;13.4698,2.1533,-.0799;14.7404,2.9073,-.169;17.2406,-.0248,-.3847;15.9343,.7422,-.4308;15.9919,2.1723,-.1754;17.1917,2.8408,-.1073;19.6936,.0289,-.033;18.4664,.7433,-.19;18.4247,2.1206,-.1915;19.6586,2.8851,-.3204;.0157,4.2442,.3072;-1.2348,4.9552,.352;-1.2288,6.3804,.534;.0013,7.0914,.5734;2.4962,4.2745,.3381;1.2565,4.9762,.4478;1.245,6.3739,.5412;2.477,7.1109,.4171;4.9364,4.2863,.1857;3.7204,4.9776,.3666;3.7297,6.4008,.3432;4.9267,7.0706,.0994;7.3877,4.2401,.2788;6.1504,4.9617,.2612;6.1641,6.3837,.1999;7.3891,7.0521,.111;9.8465,4.2584,.5595;8.6135,4.9569,.4619;8.6092,6.3631,.3372;9.8493,7.0536,.2915;12.2979,4.2598,.5185;11.0757,4.9732,.6278;11.0573,6.3942,.5053;12.3048,7.1208,.4219;14.7521,4.3098,.2206;13.5445,4.9881,.4463;13.5424,6.3998,.4999;14.7729,7.0994,.3921;17.219,4.2717,.0393;15.9838,4.9904,.1753;15.9767,6.389,.2577;17.1895,7.1331,-.0282;19.6777,4.2736,.1263;18.4354,4.9383,.1457;18.4858,6.3861,.0105;19.6895,7.1063,.3906;-.0236,8.4908,.4189;-1.2222,9.2226,.391;-1.2246,10.6565,.2629;-.0206,11.3793,.0506;2.4561,8.4775,.222;1.202,9.1672,.0244;1.2175,10.6391,-.2155;2.4893,11.3609,-.0407;4.8974,8.4539,-.3655;3.6297,9.2015,-.2518;3.6853,10.6555,-.0622;4.9145,11.3411,.0602;7.4146,8.4689,-.2436;6.1568,9.2277,-.4282;6.1526,10.6486,-.0557;7.3617,11.3178,.1186;9.8389,8.4487,-.151;8.6215,9.2211,.0212;8.6123,10.5937,.0807;9.8576,11.3125,.1136;12.3248,8.4541,.0623;11.1146,9.189,-.2962;11.0844,10.6427,-.0598;12.2877,11.346,.0176;14.798,8.5002,.1504;13.5641,9.1266,-.2225;13.5451,10.6848,-.295;14.78,11.3818,-.0147;17.2174,8.5617,.237;15.9886,9.2425,.1381;15.9939,10.6693,.045;17.2305,11.3435,.1418;19.6658,8.5136,.4057;18.4307,9.2338,.3341;18.4332,10.6593,.3174;19.6771,11.3671,.3078;-.0085,12.761,-.0217;-1.2031,13.5044,.1567;-1.2259,14.9129,.0931;-.0215,15.651,-.2856;2.4919,12.7566,.0236;1.2529,13.4561,-.2991;1.2745,14.936,-.3373;2.4867,15.633,.1017;4.9122,12.753,.2337;3.69,13.4688,.1741;3.6817,14.906,.2321;4.9118,15.6049,.337;7.3713,12.7389,.2871;6.1467,13.4565,.3268;6.1497,14.8759,.3396;7.3785,15.5512,.2436;9.8465,12.7226,.2099;8.5992,13.4419,.2669;8.5819,14.8466,.205;9.8073,15.5801,-.1424;12.2955,12.7387,.2296;11.0659,13.4131,.2146;11.0912,14.8349,-.0904;12.3331,15.5671,.0694;14.7338,12.7811,.1485;13.5295,13.4675,.2404;13.5241,14.9036,.2257;14.772,15.6367,.3002;17.2614,12.7856,-.0608;15.9714,13.5348,-.026;15.998,14.9499,.3204;17.2199,15.6317,.3958;19.687,12.7918,.2851;18.4817,13.5129,.2629;18.4641,14.9104,.348;19.6928,15.6216,.3043;.0001,17.1117,-.0555;-1.2328,17.7814,.3368;-1.2197,19.1933,.3314;.0189,19.8853,.2395;2.4715,17.0338,.277;1.2667,17.7803,.2148;1.263,19.1651,.2846;2.5043,19.8773,.2709;4.9015,17.0097,.3301;3.704,17.7377,.3882;3.7171,19.1668,.3234;4.9445,19.8831,.1988;7.399,16.9824,-.0774;6.12,17.7342,-.0022;6.1614,19.1807,.172;7.3826,19.8565,.1147;9.8465,17.0349,.0643;8.6391,17.7366,.1057;8.6285,19.135,.1337;9.8594,19.837,.1776;12.2976,16.9916,-.2283;11.0573,17.7219,.0292;11.0807,19.1245,.1444;12.3128,19.8513,.1544;14.7924,17.0341,.2255;13.5808,17.7462,-.1567;13.544,19.1842,.0687;14.7545,19.8812,.0317;17.2251,17.0507,.4308;15.9993,17.7523,.3085;16.0045,19.1661,.1002;17.2159,19.8439,.0321;19.6858,17.0604,.3858;18.4517,17.7677,.427;18.4449,19.1754,.263;19.6713,19.8977,.2095;-.1351,16.5485,-1.4165;6.68,17.311,-1.2968;13.0067,17.3591,-1.4478;1.3643,14.175,-1.5722;10.4286,15.1432,-1.3806;16.6353,13.241,-1.2959;1.1461,9.7435,-1.3522;6.9064,8.8232,-1.5955;13.5525,9.8594,-1.4707;4.0914,8.7003,-1.5477;10.4417,8.6832,-1.4774;17.8913,6.7968,-1.2586;-1.7745,2.6363,-1.5952;5.5386,2.6441,-1.5337;13.9431,2.6185,-1.3834;1.2787,1.4684,-1.4707;8.7795,1.5212,-1.3751;16.5678,.2576,-1.6389;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="184">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.093348995903e-2" y3="-8.766454794108e-3" z3="1.094088664407e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190124343235e0" y3="6.989121368286e-1" z3="-1.285928419774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153999809536e0" y3="2.145222058731e0" z3="-3.823898486645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.290409400314e-2" y3="2.895221961402e0" z3="1.600812100015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516364061018e0" y3="1.170728382642e-3" z3="4.428500309159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269302692634e0" y3="6.830234645404e-1" z3="-2.571089782219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275749814784e0" y3="2.198349132306e0" z3="-2.006916230460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515871895731e0" y3="2.873402327573e0" z3="1.077499127496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951876865528e0" y3="2.122446131168e-2" z3="1.197048566737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711492655160e0" y3="7.252710272809e-1" z3="-4.809267266522e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688336567105e0" y3="2.148735297053e0" z3="-5.193584770784e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911643765733e0" y3="2.896599534379e0" z3="-2.393624922079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379715931256e0" y3="-1.102218923022e-2" z3="-3.412318085866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184098481185e0" y3="6.914428294752e-1" z3="-1.371787421792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218177760280e0" y3="2.145108484278e0" z3="-3.646849819186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403396532412e0" y3="2.876517532036e0" z3="4.974361208521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882322672774e0" y3="-1.381913775520e-2" z3="1.467317545041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653174881280e0" y3="6.864844764736e-1" z3="-2.008991005540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662913460941e0" y3="2.190795124202e0" z3="-6.538004117464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866764240420e0" y3="2.857169448937e0" z3="3.906272868070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230489305548e1" y3="-5.449655213023e-3" z3="2.365991385400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106743934039e1" y3="7.046286145655e-1" z3="2.470527898429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106735022025e1" y3="2.143301279430e0" z3="3.649060496611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227738904905e1" y3="2.866168460093e0" z3="3.762945367220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814792604e1" y3="2.022267815666e-2" z3="-5.740837528246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351677490375e1" y3="6.988826561211e-1" z3="9.811390717921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346984444930e1" y3="2.153259818959e0" z3="-7.987331965084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474040563021e1" y3="2.907311739442e0" z3="-1.690340518495e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724055550893e1" y3="-2.480495544658e-2" z3="-3.847275391070e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593428935885e1" y3="7.422271393462e-1" z3="-4.308460879937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599190940512e1" y3="2.172251034412e0" z3="-1.753753321911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719173174093e1" y3="2.840763621293e0" z3="-1.072951846735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969360534435e1" y3="2.893601373332e-2" z3="-3.299659828809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846638157004e1" y3="7.432859988302e-1" z3="-1.899695212995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842468301047e1" y3="2.120642824063e0" z3="-1.914981367408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965860062020e1" y3="2.885059399450e0" z3="-3.204304442458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.570732432478e-2" y3="4.244190020854e0" z3="3.071924326051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234759949266e0" y3="4.955197433868e0" z3="3.520488005883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228835730087e0" y3="6.380421652570e0" z3="5.339506608883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256006545604e-3" y3="7.091392626661e0" z3="5.733864561760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496222581740e0" y3="4.274511160066e0" z3="3.381241429308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256466943693e0" y3="4.976151137553e0" z3="4.477545176484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245029686667e0" y3="6.373926627260e0" z3="5.411510093318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477027371649e0" y3="7.110863765111e0" z3="4.170604126525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936428377662e0" y3="4.286276058253e0" z3="1.856576375936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720449991402e0" y3="4.977578125354e0" z3="3.665736585659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729722065740e0" y3="6.400831293092e0" z3="3.431808115082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926735298173e0" y3="7.070632988133e0" z3="9.939225072510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387735525130e0" y3="4.240074387563e0" z3="2.788379558434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150363163882e0" y3="4.961696778483e0" z3="2.611775859134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164050405327e0" y3="6.383651525176e0" z3="1.998650688010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389108652806e0" y3="7.052129766748e0" z3="1.109876436794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846478554463e0" y3="4.258448273700e0" z3="5.595152930337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613462291716e0" y3="4.956878408500e0" z3="4.618568477164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609170044039e0" y3="6.363062146393e0" z3="3.372315807728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849278010719e0" y3="7.053637192294e0" z3="2.915011090735e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229793384623e1" y3="4.259804725145e0" z3="5.184776328400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107570136635e1" y3="4.973237601603e0" z3="6.277794170970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105733024714e1" y3="6.394216573170e0" z3="5.053008430854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230481101031e1" y3="7.120846311603e0" z3="4.218701613828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475210328755e1" y3="4.309807371322e0" z3="2.205905306593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354451027719e1" y3="4.988098077988e0" z3="4.462634048247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354235162288e1" y3="6.399802111575e0" z3="4.998809621484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477291564928e1" y3="7.099391789782e0" z3="3.920741529086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721895669138e1" y3="4.271741101329e0" z3="3.930580583719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598378250813e1" y3="4.990418985094e0" z3="1.752677821445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597669575874e1" y3="6.389040960865e0" z3="2.577450724674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718946055223e1" y3="7.133094945258e0" z3="-2.820059763144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967765151570e1" y3="4.273642366051e0" z3="1.262799020502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540544667e1" y3="4.938311222087e0" z3="1.456780811914e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848575297574e1" y3="6.386097470745e0" z3="1.045299708916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968949128871e1" y3="7.106322631781e0" z3="3.905841590710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.364573153721e-2" y3="8.490843497640e0" z3="4.189302585613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222222546420e0" y3="9.222570956351e0" z3="3.910062840376e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224593869582e0" y3="1.065645794051e1" z3="2.628539015079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.055300071761e-2" y3="1.137933165780e1" z3="5.064601128350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456097078508e0" y3="8.477470981956e0" z3="2.220230211263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202030340006e0" y3="9.167242146256e0" z3="2.436976688142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217450441270e0" y3="1.063909388431e1" z3="-2.155177462688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489278434433e0" y3="1.136085929675e1" z3="-4.065369083133e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897413619568e0" y3="8.453926269638e0" z3="-3.655050518739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629702309145e0" y3="9.201462632277e0" z3="-2.518465066297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685321586311e0" y3="1.065549557539e1" z3="-6.224504762866e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914454256283e0" y3="1.134106829719e1" z3="6.024106135979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414582065089e0" y3="8.468902110029e0" z3="-2.435761753398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156813443685e0" y3="9.227717014278e0" z3="-4.282363951603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152558542292e0" y3="1.064856805115e1" z3="-5.570842091314e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361742180977e0" y3="1.131775901236e1" z3="1.186325481115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838880753248e0" y3="8.448669026450e0" z3="-1.509845085400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621451959824e0" y3="9.221060878754e0" z3="2.116372069096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612286848551e0" y3="1.059367430206e1" z3="8.070563291475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857563013822e0" y3="1.131246606418e1" z3="1.135505879962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232483214775e1" y3="8.454072028758e0" z3="6.229510640650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111459338365e1" y3="9.188972138888e0" z3="-2.962108478988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108444633918e1" y3="1.064267572673e1" z3="-5.978470992723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228768860032e1" y3="1.134600488170e1" z3="1.755426743336e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479803098223e1" y3="8.500226315415e0" z3="1.504433900171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356411547440e1" y3="9.126617409077e0" z3="-2.225138943656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354510630014e1" y3="1.068481870509e1" z3="-2.949635924422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477998358748e1" y3="1.138180759646e1" z3="-1.470437067386e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721740738437e1" y3="8.561701656770e0" z3="2.370459277201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598861950282e1" y3="9.242525668277e0" z3="1.381057221939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599386533505e1" y3="1.066932775916e1" z3="4.504854621015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723047063344e1" y3="1.134350737374e1" z3="1.418298629699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966580075572e1" y3="8.513639000301e0" z3="4.057109457087e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072822505e1" y3="9.233843741402e0" z3="3.340745200033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843316702033e1" y3="1.065934623128e1" z3="3.173698997801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967711995170e1" y3="1.136714364855e1" z3="3.077862610000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.522214236785e-3" y3="1.276103466480e1" z3="-2.169499784012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203051181079e0" y3="1.350437553074e1" z3="1.567090721878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225918609892e0" y3="1.491288243458e1" z3="9.308287184806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.149743702590e-2" y3="1.565098612570e1" z3="-2.855910200805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491873313584e0" y3="1.275661607451e1" z3="2.362256733260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252851651132e0" y3="1.345612506247e1" z3="-2.990556090217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274487719735e0" y3="1.493602361552e1" z3="-3.372856834655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486729801287e0" y3="1.563300988816e1" z3="1.017165400774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912158377670e0" y3="1.275299220100e1" z3="2.337043753617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689980744090e0" y3="1.346877480453e1" z3="1.740946741321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681717887522e0" y3="1.490603322800e1" z3="2.321014842277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911791518535e0" y3="1.560490912423e1" z3="3.369514788909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371284737538e0" y3="1.273891906884e1" z3="2.870854551297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146690320619e0" y3="1.345649007413e1" z3="3.267950774077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149745682556e0" y3="1.487589090270e1" z3="3.395780794858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378495365322e0" y3="1.555115774104e1" z3="2.436096813727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846481701064e0" y3="1.272263951031e1" z3="2.099485571986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599187385383e0" y3="1.344194737715e1" z3="2.668622320640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581913189762e0" y3="1.484656491733e1" z3="2.050317734479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807264681092e0" y3="1.558014565563e1" z3="-1.424488626302e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229547021483e1" y3="1.273867800134e1" z3="2.295939820093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106592430028e1" y3="1.341308653522e1" z3="2.145629598786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109117347818e1" y3="1.483485920575e1" z3="-9.038233549979e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233305281115e1" y3="1.556708316707e1" z3="6.935455971485e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473382744792e1" y3="1.278114513710e1" z3="1.485407468524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352946900452e1" y3="1.346747055158e1" z3="2.404472596992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411219292e1" y3="1.490360457003e1" z3="2.257040352903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477201833971e1" y3="1.563673784014e1" z3="3.001827232344e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726137759838e1" y3="1.278558780999e1" z3="-6.075545249394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597137753390e1" y3="1.353475271640e1" z3="-2.604889463281e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599796360475e1" y3="1.494986640665e1" z3="3.203683580757e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721987664740e1" y3="1.563167607630e1" z3="3.957913837570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968702861307e1" y3="1.279177792886e1" z3="2.850548396773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848171955265e1" y3="1.351291482381e1" z3="2.629117105645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846411943544e1" y3="1.491036271709e1" z3="3.480498121477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969276554659e1" y3="1.562162082312e1" z3="3.042975216504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.142777817614e-4" y3="1.711168081346e1" z3="-5.550444979121e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232821737879e0" y3="1.778137359055e1" z3="3.367755259504e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219677100422e0" y3="1.919330199954e1" z3="3.314374333907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.893895517396e-2" y3="1.988527026333e1" z3="2.395284421131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471537576579e0" y3="1.703377154320e1" z3="2.770265993332e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266663915576e0" y3="1.778029249790e1" z3="2.147500065431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263039318298e0" y3="1.916511279602e1" z3="2.845856912943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504299133165e0" y3="1.987734853002e1" z3="2.709179548337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901526917188e0" y3="1.700966501788e1" z3="3.300805358383e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703986039665e0" y3="1.773767197192e1" z3="3.882407032358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717104235660e0" y3="1.916682029673e1" z3="3.233728670718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944451700779e0" y3="1.988311596800e1" z3="1.987819862657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399025155214e0" y3="1.698237867051e1" z3="-7.740369018145e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119956186977e0" y3="1.773422875722e1" z3="-2.162325618014e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161445524976e0" y3="1.918073673667e1" z3="1.719760611130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382636396356e0" y3="1.985652251035e1" z3="1.147399024111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846540391744e0" y3="1.703485891680e1" z3="6.434837493185e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639099048000e0" y3="1.773664436936e1" z3="1.056943564861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628534957047e0" y3="1.913501777834e1" z3="1.337273219995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859374310082e0" y3="1.983702866698e1" z3="1.775594509119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229761349416e1" y3="1.699155928459e1" z3="-2.283363418300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105727995484e1" y3="1.772186058421e1" z3="2.923478680937e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108074411143e1" y3="1.912453546683e1" z3="1.443617751598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231283312333e1" y3="1.985132745225e1" z3="1.544064383997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479239007240e1" y3="1.703408975452e1" z3="2.254963286563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358080071010e1" y3="1.774617505152e1" z3="-1.567092595746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354401358346e1" y3="1.918422044477e1" z3="6.873759292744e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475448581155e1" y3="1.988117844576e1" z3="3.165215941019e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722506541722e1" y3="1.705066334230e1" z3="4.308481141460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599931549750e1" y3="1.775227212419e1" z3="3.084969191733e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600445886834e1" y3="1.916612732714e1" z3="1.002359582364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721593056651e1" y3="1.984388207987e1" z3="3.209566924875e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584525690e1" y3="1.706041460808e1" z3="3.857727082479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845165806886e1" y3="1.776765465247e1" z3="4.269983893341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844487112849e1" y3="1.917543584285e1" z3="2.629647823214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967131133543e1" y3="1.989770225068e1" z3="2.094815966004e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350530584438e-1" y3="1.654847021308e1" z3="-1.416460708739e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679989457465e0" y3="1.731103173915e1" z3="-1.296841822987e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300669556398e1" y3="1.735909782263e1" z3="-1.447818926329e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364282174290e0" y3="1.417497549985e1" z3="-1.572202880972e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042864698987e1" y3="1.514319013055e1" z3="-1.380556041946e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663527476231e1" y3="1.324096945234e1" z3="-1.295946054085e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146085721920e0" y3="9.743520767831e0" z3="-1.352171422779e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906413899884e0" y3="8.823218382208e0" z3="-1.595513278543e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355250395574e1" y3="9.859393949403e0" z3="-1.470679311803e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091369629416e0" y3="8.700284549158e0" z3="-1.547724172473e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044168737594e1" y3="8.683175753138e0" z3="-1.477360784602e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789125386605e1" y3="6.796791115014e0" z3="-1.258616498157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774460090739e0" y3="2.636257758069e0" z3="-1.595198115887e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538551449341e0" y3="2.644116169724e0" z3="-1.533720329854e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394312876358e1" y3="2.618535548649e0" z3="-1.383378271657e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278699374387e0" y3="1.468419080842e0" z3="-1.470720414542e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779549853943e0" y3="1.521210418761e0" z3="-1.375066897416e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656781730093e1" y3="2.575741663874e-1" z3="-1.638943464694e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0109,-.0088,.0109;-1.1901,.6989,-.1286;-1.154,2.1452,-.3824;.0329,2.8952,.016;2.5164,.0012,.0443;1.2693,.683,-.2571;1.2757,2.1983,-.2007;2.5159,2.8734,.1077;4.9519,.0212,.012;3.7115,.7253,-.0481;3.6883,2.1487,-.0519;4.9116,2.8966,-.2394;7.3797,-.011,-.0341;6.1841,.6914,-.1372;6.2182,2.1451,-.3647;7.4034,2.8765,.0497;9.8823,-.0138,.1467;8.6532,.6865,-.2009;8.6629,2.1908,-.0654;9.8668,2.8572,.3906;12.3049,-.0054,.2366;11.0674,.7046,.2471;11.0674,2.1433,.3649;12.2774,2.8662,.3763;14.7181,.0202,-.0574;13.5168,.6989,.0981;13.4698,2.1533,-.0799;14.7404,2.9073,-.169;17.2406,-.0248,-.3847;15.9343,.7422,-.4308;15.9919,2.1723,-.1754;17.1917,2.8408,-.1073;19.6936,.0289,-.033;18.4664,.7433,-.19;18.4247,2.1206,-.1915;19.6586,2.8851,-.3204;.0157,4.2442,.3072;-1.2348,4.9552,.352;-1.2288,6.3804,.534;.0013,7.0914,.5734;2.4962,4.2745,.3381;1.2565,4.9762,.4478;1.245,6.3739,.5412;2.477,7.1109,.4171;4.9364,4.2863,.1857;3.7204,4.9776,.3666;3.7297,6.4008,.3432;4.9267,7.0706,.0994;7.3877,4.2401,.2788;6.1504,4.9617,.2612;6.1641,6.3837,.1999;7.3891,7.0521,.111;9.8465,4.2584,.5595;8.6135,4.9569,.4619;8.6092,6.3631,.3372;9.8493,7.0536,.2915;12.2979,4.2598,.5185;11.0757,4.9732,.6278;11.0573,6.3942,.5053;12.3048,7.1208,.4219;14.7521,4.3098,.2206;13.5445,4.9881,.4463;13.5424,6.3998,.4999;14.7729,7.0994,.3921;17.219,4.2717,.0393;15.9838,4.9904,.1753;15.9767,6.389,.2577;17.1895,7.1331,-.0282;19.6777,4.2736,.1263;18.4354,4.9383,.1457;18.4858,6.3861,.0105;19.6895,7.1063,.3906;-.0236,8.4908,.4189;-1.2222,9.2226,.391;-1.2246,10.6565,.2629;-.0206,11.3793,.0506;2.4561,8.4775,.222;1.202,9.1672,.0244;1.2175,10.6391,-.2155;2.4893,11.3609,-.0407;4.8974,8.4539,-.3655;3.6297,9.2015,-.2518;3.6853,10.6555,-.0622;4.9145,11.3411,.0602;7.4146,8.4689,-.2436;6.1568,9.2277,-.4282;6.1526,10.6486,-.0557;7.3617,11.3178,.1186;9.8389,8.4487,-.151;8.6215,9.2211,.0212;8.6123,10.5937,.0807;9.8576,11.3125,.1136;12.3248,8.4541,.0623;11.1146,9.189,-.2962;11.0844,10.6427,-.0598;12.2877,11.346,.0176;14.798,8.5002,.1504;13.5641,9.1266,-.2225;13.5451,10.6848,-.295;14.78,11.3818,-.0147;17.2174,8.5617,.237;15.9886,9.2425,.1381;15.9939,10.6693,.045;17.2305,11.3435,.1418;19.6658,8.5136,.4057;18.4307,9.2338,.3341;18.4332,10.6593,.3174;19.6771,11.3671,.3078;-.0085,12.761,-.0217;-1.2031,13.5044,.1567;-1.2259,14.9129,.0931;-.0215,15.651,-.2856;2.4919,12.7566,.0236;1.2529,13.4561,-.2991;1.2745,14.936,-.3373;2.4867,15.633,.1017;4.9122,12.753,.2337;3.69,13.4688,.1741;3.6817,14.906,.2321;4.9118,15.6049,.337;7.3713,12.7389,.2871;6.1467,13.4565,.3268;6.1497,14.8759,.3396;7.3785,15.5512,.2436;9.8465,12.7226,.2099;8.5992,13.4419,.2669;8.5819,14.8466,.205;9.8073,15.5801,-.1424;12.2955,12.7387,.2296;11.0659,13.4131,.2146;11.0912,14.8349,-.0904;12.3331,15.5671,.0694;14.7338,12.7811,.1485;13.5295,13.4675,.2404;13.5241,14.9036,.2257;14.772,15.6367,.3002;17.2614,12.7856,-.0608;15.9714,13.5348,-.026;15.998,14.9499,.3204;17.2199,15.6317,.3958;19.687,12.7918,.2851;18.4817,13.5129,.2629;18.4641,14.9104,.348;19.6928,15.6216,.3043;.0001,17.1117,-.0555;-1.2328,17.7814,.3368;-1.2197,19.1933,.3314;.0189,19.8853,.2395;2.4715,17.0338,.277;1.2667,17.7803,.2148;1.263,19.1651,.2846;2.5043,19.8773,.2709;4.9015,17.0097,.3301;3.704,17.7377,.3882;3.7171,19.1668,.3234;4.9445,19.8831,.1988;7.399,16.9824,-.0774;6.12,17.7342,-.0022;6.1614,19.1807,.172;7.3826,19.8565,.1147;9.8465,17.0349,.0643;8.6391,17.7366,.1057;8.6285,19.135,.1337;9.8594,19.837,.1776;12.2976,16.9916,-.2283;11.0573,17.7219,.0292;11.0807,19.1245,.1444;12.3128,19.8513,.1544;14.7924,17.0341,.2255;13.5808,17.7462,-.1567;13.544,19.1842,.0687;14.7545,19.8812,.0317;17.2251,17.0507,.4308;15.9993,17.7523,.3085;16.0045,19.1661,.1002;17.2159,19.8439,.0321;19.6858,17.0604,.3858;18.4517,17.7677,.427;18.4449,19.1754,.263;19.6713,19.8977,.2095;-.1351,16.5485,-1.4165;6.68,17.311,-1.2968;13.0067,17.3591,-1.4478;1.3643,14.175,-1.5722;10.4286,15.1432,-1.3806;16.6353,13.241,-1.2959;1.1461,9.7435,-1.3522;6.9064,8.8232,-1.5955;13.5525,9.8594,-1.4707;4.0914,8.7003,-1.5477;10.4417,8.6832,-1.4774;17.8913,6.7968,-1.2586;-1.7745,2.6363,-1.5952;5.5386,2.6441,-1.5337;13.9431,2.6185,-1.3834;1.2787,1.4684,-1.4707;8.7795,1.5212,-1.3751;16.5678,.2576,-1.6389;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35867.2055305</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35860.8903024</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9180494</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-36175.2142084</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35819.3153064</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-2.8616582</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35861.1365896</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.4383711</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8587998</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35859.1982783</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.2043134</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.8749518</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35856.9299666</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35853.7374011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9253201</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35855.0722290</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.9078964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9822532</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.8473365</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35852.1449960</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0266934</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.5088523</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.3019475</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0372118</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.2238266</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35851.0257524</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0296519</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.9850283</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.6806814</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0301930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8072555</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35850.1508194</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292431</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7294543</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.8410926</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283250</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6510941</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6472585</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287970</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6217336</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6152983</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="15">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6194584</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6193294</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0295654</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="16">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6297476</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6253320</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293219</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="17">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6368469</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6337392</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292196</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="18">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6382246</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6368062</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292112</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="19">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6359509</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6355521</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292014</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.634315</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.059427218068e-2 -1.447219722904e-2 8.385224650926e-3 9.018296450898e-3 -1.785576885905e-2 -5.966471033147e-3 -4.759017706423e-2 1.803600961636e-2 -1.236555174507e-2 2.820303429047e-2 -1.819090435700e-2 -8.672263473804e-3 -4.140806428550e-3 7.819200081083e-3 -1.420302355582e-2 1.251791388271e-2 -4.127617974440e-2 1.201846996918e-3 1.925671790359e-2 9.041651947732e-3 5.575751275465e-4 2.100593529602e-2 5.942182971491e-3 -4.358103993315e-3 1.835657811487e-2 -1.576269289507e-2 1.547332275892e-2 -4.109301096305e-2 -6.425441998975e-3 1.309462701776e-2 -1.246184844023e-2 -2.359397006596e-2 -1.343732074488e-2 -2.477220348269e-3 -3.578797256619e-3 1.937233992180e-3 -9.520916947111e-3 -8.356841818841e-3 -8.057910129851e-3 3.060929495416e-3 3.750278540150e-2 1.272263917952e-2 -5.503055044420e-3 2.136925472025e-2 1.283225674121e-2 6.916011239479e-3 8.921803658424e-3 -4.374178641159e-3 -4.229460045188e-2 -1.048757650959e-2 
-1.358229344279e-2 -3.331866138587e-3 1.260658301882e-2 8.543784133182e-3 -8.042893540380e-3 1.577944445021e-2 5.045556177626e-3 3.226198313957e-3 5.518071976370e-3 3.649235957683e-3 -6.749763399192e-3 -3.699266600195e-3 2.177697447827e-2 4.677501007711e-2 1.716947982154e-2 -3.858611659249e-3 1.006477517841e-2 -3.448273873589e-3 -4.703094227552e-5 2.604410928423e-3 1.217138489205e-2 -2.027685163987e-3 8.109474246049e-3 -3.640101586545e-2 -1.515360261686e-2 -8.557413229408e-3 -2.948456079750e-2 -4.233396924123e-3 -2.388288391117e-2 -2.081493368017e-2 -7.428673250275e-5 2.684953033413e-2 -5.830006112914e-3 -4.029534369876e-3 3.399405124541e-2 -5.616815043618e-3 5.088607057917e-3 -1.484446176196e-2 3.310779387557e-4 -1.620032513600e-2 -5.136545734640e-3 2.144007278370e-2 -3.348154125566e-2 -4.326696625709e-3 -1.906197366976e-2 6.553638971232e-3 -2.060811719057e-2 1.683965945712e-2 2.460720998223e-3 -2.201338342579e-3 -1.613331394767e-2 4.853755491022e-3 -9.593962546314e-3 -1.936368688025e-3 -1.005845557349e-2 
2.760133779525e-2 -2.034522219393e-3 -5.963336940711e-3 -2.829329270876e-2 3.169180733174e-2 1.085585168664e-2 -1.692123055130e-2 -2.338858594661e-2 -2.315686207730e-2 -2.210013612146e-3 8.665530674374e-3 -2.338762693831e-2 -1.414502441457e-2 7.798131779034e-3 1.752032579961e-3 -2.451315982568e-2 -2.060805161261e-2 2.903989087635e-2 -9.954326129211e-3 -1.547060316621e-3 -2.093253440383e-2 1.169777731650e-4 -1.602618695161e-3 -5.829564156112e-3 1.856975747404e-2 2.686486535546e-2 -2.373546663864e-2 -2.555919443384e-3 1.008758602416e-2 1.645298023810e-2 7.063976268036e-3 1.047417460879e-2 2.013465657879e-2 -7.267529534316e-3 -5.380467751722e-3 9.928073653755e-3 3.579714379013e-2 1.809469431630e-3 -2.137002849834e-3 3.278060876866e-3 -2.546856344416e-2 3.136047406446e-3 4.050135386199e-2 4.988870695098e-3 -1.162144700868e-2 -1.922014643564e-2 -1.211690432295e-3 -1.092495873930e-2 1.904503005888e-3 -1.644110991263e-3 -2.334756059139e-2 1.537013513902e-2 -4.800905691682e-3 5.831504678056e-3 -7.477656530912e-3 
-1.190432351345e-3 1.137211200284e-2 -1.259592885775e-2 1.697087551204e-2 5.441816680723e-3 -4.724737878504e-4 9.903233888381e-4 -2.239114859110e-3 -1.022711489897e-2 1.714292295274e-2 1.160710833199e-2 -4.173112502628e-2 -1.092194243903e-2 1.097506181414e-3 2.527772285000e-2 -9.434228398593e-3 -2.795836797507e-3 -1.169473679024e-2 -4.308176765983e-2 -6.467012154703e-3 2.107624433024e-2 -1.071519642138e-2 -2.472160388947e-3 -1.544093727607e-2 -2.787608708095e-2 4.053941221327e-3 1.624845228454e-2 -8.968358520224e-4 -6.322963813224e-3 4.171833997600e-3 1.391545663151e-2 -1.637258296758e-2 -2.843820391050e-3 1.919136606154e-2 2.157742934244e-2 1.718918515224e-2 1.187485582091e-2 2.811073013947e-2 2.182050652832e-2 1.563469804229e-2 1.194740711278e-2 -1.410781926976e-2 -8.256771911145e-4 1.000740500820e-2 3.500151157143e-2 -8.054589155762e-3 -1.159357198097e-2 6.856796961896e-3 -9.378925531810e-3 -6.786669185741e-3 -1.161320847099e-4 2.628662694199e-2 -2.186719991167e-2 2.887382788713e-3 -1.734352322221e-3 
-2.021793281594e-3 -1.553195939265e-3 2.731471455009e-2 -4.691665112912e-3 -1.228457974651e-2 -1.234031876164e-2 8.856326907464e-4 1.987177502270e-3 3.384441512510e-3 3.531269921487e-2 6.087034884912e-4 -6.101722323615e-3 1.726600422655e-2 -1.629723198639e-3 -2.740155085989e-2 -1.713757459874e-2 -1.268107003291e-2 -7.543094051593e-3 -4.488219590435e-3 -2.400494596428e-2 -1.792185346874e-2 -6.591770629175e-3 1.130498715944e-3 -3.468241030863e-2 -7.460114204348e-3 -7.024786092550e-3 -7.026605342276e-3 -3.470920283439e-4 -5.446629808338e-3 8.016090717339e-3 -2.568975715301e-2 2.906104073534e-2 3.524162234176e-2 8.923809485267e-3 1.389809499827e-5 -4.325479792529e-2 2.220548187163e-2 1.441813854765e-2 -2.911958808526e-2 -2.575884287090e-2 -4.033917083057e-4 -4.614148645477e-3 7.571436983689e-4 -2.612132245312e-2 1.300786447002e-2 -2.193733402168e-2 -2.591949644611e-2 1.816592639376e-2 -2.662342069844e-3 -6.138303199712e-3 7.691571687520e-3 4.928526885448e-3 -2.577343508341e-2 -8.487445119239e-3 
-1.136951088261e-2 3.238809599425e-2 1.671805892190e-2 3.847300820557e-3 2.688320800390e-4 -6.598047399511e-3 -1.505607152123e-2 -6.522910463216e-3 5.490314016889e-2 2.092444444938e-3 1.904778502133e-2 -4.793864462677e-3 2.453953609821e-2 -8.224933584265e-3 3.664014290339e-3 7.106727110669e-3 -2.299536911589e-2 -4.257740208183e-3 -3.035966390306e-3 -1.013109942099e-2 1.831327414273e-2 -2.940960879043e-3 4.025735140484e-3 -1.643695796847e-3 -1.633031053201e-2 2.984788953483e-3 2.927494590343e-3 -5.770668977667e-3 2.916705267673e-2 1.570793903101e-2 2.084094806564e-2 -4.038238284018e-2 6.527697493334e-3 -1.534391278458e-2 3.626600487464e-2 -5.282007659440e-2 -7.405304730770e-3 -2.654192534858e-2 -1.416325849491e-3 6.467021252594e-4 7.616902682359e-3 2.939568010606e-2 2.227198175512e-2 1.441953749598e-2 8.843953282770e-3 1.896197609832e-2 -9.649913257241e-3 -2.636807954195e-3 2.615260737253e-2 -8.025966126546e-3 -3.010513784580e-4 2.491587537789e-2 -9.430788315173e-3 1.861044671906e-3 1.314900462246e-3 
2.215112733078e-2 9.482187112241e-3 -2.998689468241e-3 6.915910246237e-3 -1.871295998568e-2 -1.456718642350e-3 9.719726107507e-3 9.180013258556e-5 1.849525083349e-4 1.123368043148e-2 1.045144390754e-3 -9.397806821818e-3 6.073193903493e-2 1.442679774690e-2 2.167899198242e-2 -1.459657966405e-2 1.030377363709e-2 9.525319873800e-3 -2.037773071988e-2 -3.701733548855e-2 2.477193566442e-3 -9.641535811871e-3 3.108079129080e-2 -5.358042603579e-3 -2.389814563218e-3 -1.113195929470e-2 7.895169090983e-3 -3.047988545607e-2 -2.333311843978e-2 -5.218548290213e-3 -1.312163364872e-2 1.062145547206e-2 -6.857969404734e-3 2.109672860077e-2 2.554363239845e-2 -1.771359114759e-2 -1.958303893803e-2 -9.280067336710e-3 -2.133230277098e-2 1.822772602372e-2 -1.313558408604e-2 -1.535858278417e-2 4.688692042084e-3 -1.756575194360e-2 7.898355460080e-3 2.218875286452e-2 6.662007886897e-3 -2.163347623282e-2 5.277974346501e-2 7.906130721095e-3 -2.765875666994e-2 1.515488252876e-3 -1.347620357335e-3 -4.300727157129e-3 5.838982302879e-3 
2.350445576952e-2 4.420112048180e-3 -2.931342904603e-4 -1.328062558810e-2 9.836767300496e-3 1.175468174855e-2 -9.456160190925e-3 1.974076385474e-3 -3.965331270058e-2 1.926227982948e-2 -3.161763269121e-2 3.106112939876e-2 1.961910777272e-2 -1.007141172778e-2 -2.953148479732e-2 2.596321121875e-2 -4.493006462291e-3 -1.750160845542e-2 -2.890476089948e-2 6.935682315064e-3 6.174551985993e-3 2.875710785265e-2 2.518799738280e-2 2.577272934243e-2 -7.738455765521e-3 1.826789359617e-2 7.325074531688e-3 1.799592249611e-2 1.116197928574e-3 9.632061204496e-3 8.188605203185e-3 1.157525588024e-2 1.532627070734e-2 -2.879177844532e-2 -7.166827357882e-3 -8.839122919680e-3 1.138971529443e-3 -9.340012863406e-3 -1.364165016376e-3 -2.644626272008e-4 2.176629870663e-3 -1.541826161300e-2 9.908625856188e-3 7.677151354829e-3 -2.388195728994e-2 1.355825573395e-2 -5.435861553195e-3 2.440808185009e-3 -1.641508412855e-2 -1.417054549032e-2 -1.988017041393e-2 -1.231497437110e-3 1.142397063593e-2 -2.451117623753e-2 -1.706661461693e-2 
5.963172269586e-3 2.619013817881e-3 -8.115068259722e-3 1.014073781128e-2 8.506873014223e-3 1.147527884776e-2 -6.376657281072e-4 2.951330717778e-2 1.143198620672e-2 -6.454128481197e-3 4.661373644934e-2 -4.707398317872e-3 -1.609849218346e-2 2.261731457381e-3 -1.119900275669e-3 -1.173085181973e-2 -8.294521848618e-3 2.558284891480e-2 6.403875546796e-3 -1.879510464032e-2 1.340048169469e-2 -1.051662676197e-2 2.405699545057e-3 -2.041208282806e-2 -1.298751384336e-2 -9.416695757330e-3 5.408000690720e-5 -8.855186451424e-3 1.427083142076e-2 -1.811281582042e-2 -9.125414871975e-3 -9.392173443008e-3 1.894477504408e-2 1.717784467200e-2 -1.839614977627e-2 -5.055757182552e-3 3.188352544936e-2 -1.714960186494e-2 -1.891116352008e-2 1.037490097291e-2 7.984557301707e-3 -5.852480762638e-3 -1.669242499752e-3 -7.956793734580e-3 6.302163381291e-3 3.153193337073e-3 -2.311081657857e-2 -1.910172441881e-2 3.549296725917e-3 2.353159745268e-2 2.391390632562e-2 2.481343763504e-2 6.456550606565e-3 -9.211825825542e-3 5.898375938518e-3 
-8.556286451340e-3 -8.091198131827e-3 2.112314427097e-2 -8.996327641510e-3 5.529465693260e-3 -2.198081030106e-2 2.073479475910e-2 3.179488674817e-2 1.942639088031e-3 1.879662474402e-3 3.225174369941e-3 1.896137762418e-2 1.095017974028e-2 4.956949199080e-2 2.770015554627e-2 -4.225554609957e-4 -4.902953684054e-3 -9.703650998001e-4 1.888754361137e-2 5.340259264248e-3 -1.399425766961e-2 -2.799260536291e-2 -7.282332796081e-3 -3.938118565795e-3 3.309574420043e-2 3.285462588499e-2 -1.347639258032e-2 -1.328999934379e-2 -1.415589706302e-2 1.868361433965e-2 -4.119359193121e-3 7.377616380126e-3 -9.679114474946e-3 -1.495127427684e-2 -1.347724750399e-2 1.581491143477e-2 -1.220870805412e-2 4.011049585240e-3 1.803168053105e-2 -5.607731480754e-3 -3.892253786701e-3 -1.003419263078e-3 1.381486411358e-2 2.075850398410e-2 -7.029728135496e-3 -2.742722891926e-2 -1.781633564274e-2 1.126530220283e-2 -8.410839528904e-3 -1.117609668124e-2 3.051979047569e-3 6.611346465201e-3 -3.354793679932e-3 2.109675228992e-2 5.133010199062e-3 
2.265144291940e-2 -9.120920949693e-3 2.991821478004e-3 1.012485267413e-2 1.697382168545e-2 -7.321439499291e-3 9.302990189919e-3 3.341649506286e-3 -1.302109881318e-2 -2.820100314312e-3 -3.432778115809e-3 -1.627499937619e-2 -1.329464894868e-2 -4.929407337672e-3 -1.451160406871e-2 2.456111809645e-2 -3.760381176717e-3 -6.819684307758e-3 1.237964443105e-4 2.210146629803e-2 -1.363397045275e-3 4.973009186133e-3 -8.730129076178e-3 3.772619183604e-2 2.794747921262e-3 -1.326791004153e-2 -7.630457845509e-3 8.515571315845e-3 -3.767004572967e-2 3.557947357124e-3 -4.555783564510e-3 1.116728152098e-2 -1.519938826903e-2 2.514659567779e-2 2.216790516157e-2 2.350739266441e-2 -1.911073139776e-3 -3.089105316872e-2 -1.626067174077e-2 2.138963878680e-2 -1.810373327858e-2 1.123172245969e-2 -9.521117755048e-3 -2.371411758640e-3 -2.241635381465e-2 4.052965220830e-3 2.632974053370e-3 -1.270823406375e-2 3.451433153063e-3 4.851802702260e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-5.975525588076e-2 1.315652307301e-1 -2.216755520471e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.073193903493e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.684665830667e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.073193903493e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015965862601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956519466738e-1 5.085437739399e-1 4.660408168111e-1 7.503146481243e-1 4.558028444060e-1 4.991907641831e-1 1.891674565394e-1 4.875337371837e-1 4.886847447295e-2 3.144032325168e-2 6.756323886632e-3 3.115958589779e-2 4.549516723102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022597172845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027187830663e-1 5.037046346468e-1 4.682570994436e-1 7.632710812421e-1 4.579601320103e-1 4.730222746631e-1 1.834101848776e-1 5.077677392236e-1 4.625732344908e-2 2.656264101775e-2 5.724782391706e-3 3.506574526196e-2 4.887475155047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988673169124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899414150468e-1 5.857575032599e-1 3.923226958563e-1 5.797726081285e-1 4.013277846391e-1 5.360451910858e-1 3.054865429646e-1 5.091310781551e-1 4.957870786262e-2 6.441865210994e-2 6.197916243065e-2 5.671040015742e-2 5.620142742724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033484109187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153561941172e-1 4.990325654855e-1 4.699619537582e-1 7.513326548624e-1 4.930186360592e-1 4.936153857227e-1 1.961792587796e-1 4.557463365349e-1 4.797819063019e-2 2.829305716111e-2 1.254610069451e-2 2.583017676699e-2 4.459359861441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012791937807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955689613193e-1 5.086023865555e-1 4.557636039942e-1 7.568666514436e-1 4.585814282206e-1 5.010232317446e-1 1.890254666501e-1 4.868762211353e-1 4.756439530081e-2 3.040743044534e-2 6.653318412637e-3 2.943010715342e-2 4.642873543146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996847275776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001801412228e-1 5.811499668501e-1 4.039296658758e-1 5.924633119093e-1 3.973440999602e-1 4.876216369204e-1 2.934850683916e-1 5.557456106420e-1 5.635080997329e-2 5.566959760040e-2 6.056188031053e-2 6.273847981893e-2 4.960700630062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984015858738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969385288382e-1 5.839085524788e-1 3.970463830143e-1 5.830220830444e-1 3.881597557460e-1 4.997165528421e-1 2.884361363328e-1 5.640729681737e-1 5.349165605131e-2 5.025788696557e-2 6.453442498529e-2 6.426204264844e-2 5.016888761749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017332588361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909381047673e-1 5.101405458322e-1 4.582881340268e-1 7.591222208876e-1 4.595115640968e-1 4.963109830026e-1 1.919282246807e-1 4.871886861744e-1 4.758022278793e-2 3.150459235756e-2 7.071899963991e-3 3.077246050219e-2 4.697494928050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989351782450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798161190735e-1 5.178469857144e-1 4.565252331456e-1 7.507094184770e-1 4.326486928142e-1 4.963276152294e-1 1.815207206939e-1 5.114504265519e-1 4.710984161739e-2 3.062316295627e-2 3.838922707422e-3 3.424389790018e-2 4.669074556899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998790546717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760604680398e-1 5.203091169543e-1 4.439241130050e-1 7.529347647708e-1 4.534855520331e-1 5.031044855535e-1 1.796492333974e-1 5.015449723921e-1 4.663111600537e-2 3.501137050980e-2 3.445175200978e-3 3.421747481012e-2 4.847270404498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009025708164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955025164801e-1 5.096789797657e-1 4.288347690566e-1 7.473001558473e-1 4.724474903084e-1 5.155298342628e-1 1.886118521593e-1 4.854096863403e-1 4.648787535310e-2 3.477315626688e-2 6.547258736309e-3 2.883231388739e-2 4.906981970019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974975915196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921879578738e-1 5.841176473392e-1 4.065867696125e-1 5.716830371179e-1 3.819324113857e-1 5.394815247109e-1 2.983980016598e-1 5.221653135674e-1 4.955352133463e-2 5.703229082294e-2 6.798477320443e-2 5.311056964268e-2 5.074209692397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019594350726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977150080511e-1 5.064939195250e-1 4.620762897955e-1 7.690420038828e-1 4.516164716045e-1 4.990805384681e-1 1.797006236867e-1 4.921292136210e-1 4.828477767970e-2 3.183321422282e-2 4.266657689821e-3 3.045451727838e-2 4.690111522077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019564978952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003002564139e-1 5.053169361064e-1 4.670079689155e-1 7.590886836241e-1 4.606012338785e-1 4.737823606591e-1 1.839669101548e-1 5.075352040858e-1 4.531301888354e-2 2.702203435333e-2 5.238324198548e-3 3.569412215363e-2 4.869792552500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996355169569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933871317947e-1 5.822526426317e-1 3.949046434544e-1 5.937641775630e-1 4.100697149577e-1 5.325767717658e-1 3.039482475546e-1 4.968604097746e-1 5.047694488244e-2 6.334875585951e-2 5.963863192928e-2 5.804939785395e-2 5.707769954774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033605277385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154694731553e-1 4.983111601095e-1 4.675697654702e-1 7.567356448868e-1 4.804146297972e-1 4.953724936709e-1 1.962957747926e-1 4.632071132025e-1 4.775816327169e-2 2.974835722134e-2 1.112391131206e-2 2.552546681223e-2 4.607332368287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013329470408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944061679450e-1 5.102020099516e-1 4.531389902673e-1 7.549133400775e-1 4.678877168714e-1 5.062023197737e-1 1.853099791813e-1 4.800640808998e-1 4.730662638483e-2 3.293718016556e-2 5.859712838839e-3 2.853847030529e-2 4.656287574575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992953933190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964096838899e-1 5.831712483038e-1 3.890647834210e-1 6.001299414258e-1 3.968913202127e-1 4.969726844572e-1 2.922646972496e-1 5.531519555420e-1 5.825747182287e-2 5.881425607650e-2 5.664017796469e-2 6.079893949400e-2 5.038677333009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979045362829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961330863154e-1 5.844629163917e-1 4.081217368370e-1 5.645330161798e-1 3.922833515331e-1 4.986573141032e-1 2.962972345335e-1 5.585385832107e-1 5.119471702757e-2 4.664113218302e-2 6.898177558771e-2 6.457340888886e-2 4.862709003710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012968629677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902437030313e-1 5.113698219901e-1 4.620151467834e-1 7.477573272905e-1 4.668991119935e-1 4.972261063739e-1 1.974980804255e-1 4.783156584200e-1 4.772073252398e-2 3.059993460516e-2 8.366822830809e-3 2.921951852067e-2 4.573666488821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997310583824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794465544491e-1 5.181501234620e-1 4.479564804815e-1 7.608272017060e-1 4.449108153255e-1 5.058156239108e-1 1.742638400086e-1 5.020189991639e-1 4.793596102620e-2 3.245579743665e-2 2.080553819561e-3 3.461907362630e-2 4.682955940806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999832615480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823763781649e-1 5.164907734260e-1 4.445468907307e-1 7.551062244163e-1 4.502374853324e-1 5.000194712277e-1 1.793199850631e-1 5.059828896850e-1 4.558811168986e-2 3.340547386255e-2 3.087844194781e-3 3.483654472113e-2 4.883454296564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994437725135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784216250129e-1 5.195141568753e-1 4.383878598847e-1 7.479233881529e-1 4.475589407557e-1 5.054313646833e-1 1.811238884350e-1 5.084041210729e-1 4.556165989670e-2 3.328586296856e-2 3.019473032927e-3 3.563306771543e-2 5.017231664846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015856365096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946036664868e-1 5.097209303147e-1 4.521110811553e-1 7.539934682702e-1 4.879164948846e-1 5.028236058611e-1 1.891595679406e-1 4.654560723552e-1 4.659440973415e-2 3.220612633381e-2 8.278041763903e-3 2.662928911940e-2 4.636361087633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011209171373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976437670300e-1 5.081216923857e-1 4.518730228211e-1 7.388579374477e-1 4.728660262879e-1 5.012784824786e-1 1.950775181349e-1 4.829503281290e-1 4.652005028952e-2 3.410187552412e-2 7.479017647011e-3 2.721474634431e-2 4.722470685347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024439828409e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988857338423e-1 5.053885228781e-1 4.658551541717e-1 7.726914360114e-1 4.550119653990e-1 4.782222359684e-1 1.795130316300e-1 5.066704300869e-1 4.657321504412e-2 2.653732489186e-2 5.217742539080e-3 3.482836390500e-2 4.904467204118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985680314115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928787784959e-1 5.876487042809e-1 3.864274099059e-1 5.596281332396e-1 4.254639187331e-1 5.435969681533e-1 3.006998244432e-1 5.072609645487e-1 4.702546918171e-2 6.393551101555e-2 6.846912060002e-2 4.997589350950e-2 5.266961800750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974482983625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880685552669e-1 5.896321621148e-1 4.004422770638e-1 5.942712769866e-1 3.655030189571e-1 5.421462528768e-1 2.846923289567e-1 5.298999968108e-1 5.241894467238e-2 5.416882106415e-2 5.435994973878e-2 6.587381462297e-2 5.300558449354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983362758018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987344346015e-1 5.802926232765e-1 4.040556859473e-1 5.854508722321e-1 3.989043241338e-1 5.338772304567e-1 2.960593188242e-1 5.079650206379e-1 5.008911204305e-2 5.722707864078e-2 6.442198226795e-2 5.458362762569e-2 5.170144732998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991732866898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948903975064e-1 5.811340434214e-1 3.983171833633e-1 5.872372355578e-1 4.063826147175e-1 5.321165760622e-1 3.020151227069e-1 5.047649277839e-1 5.027696772656e-2 6.446693888683e-2 6.081431224509e-2 5.456633275348e-2 5.475021416620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033245647708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163288985386e-1 4.969858922764e-1 4.645612975134e-1 7.803061181630e-1 4.638344117332e-1 4.762778710037e-1 1.735871641224e-1 5.013752597065e-1 4.704093319297e-2 2.677361844673e-2 5.957088450530e-3 3.192951278750e-2 4.828758177276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999940189809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763044107150e-1 5.175268090579e-1 4.475526320679e-1 7.540061909987e-1 4.461014990034e-1 4.973254441981e-1 1.831171319355e-1 5.090531489261e-1 4.635501796573e-2 3.394940935720e-2 2.591016999022e-3 3.780809995130e-2 4.824937863349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994415398820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792240985178e-1 5.175053629083e-1 4.573153396827e-1 7.466506743808e-1 4.371229629488e-1 4.941393628388e-1 1.855033113337e-1 5.107362316163e-1 4.692603350249e-2 3.204949425302e-2 4.342993526253e-3 3.597887093217e-2 4.692066237835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011990548448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936126815607e-1 5.096022468247e-1 4.408322738833e-1 7.561179053619e-1 4.707887107158e-1 5.152746641717e-1 1.846713485314e-1 4.777367467395e-1 4.959872424795e-2 3.497168787464e-2 5.344514220114e-3 2.768694699533e-2 4.575209732099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010080769289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975974801358e-1 5.080251940634e-1 4.419700823479e-1 7.598445996056e-1 4.627071394172e-1 5.151893959646e-1 1.795786729130e-1 4.827791352529e-1 4.987115274089e-2 3.363977028069e-2 4.713313330337e-3 2.864775901814e-2 4.551707421860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973299048772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911065712021e-1 5.860940109805e-1 4.048179831901e-1 5.741969049139e-1 3.840324494398e-1 5.359984863479e-1 2.965529233649e-1 5.232876860817e-1 5.058401554263e-2 5.646647231136e-2 6.439217685815e-2 5.500648069542e-2 5.076288784366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995513966119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813476673736e-1 5.156623146792e-1 4.621616922205e-1 7.498795362137e-1 4.466605110197e-1 4.917810886085e-1 1.883670140100e-1 4.945788990294e-1 4.804112840758e-2 3.399143949543e-2 5.147201044632e-3 3.263985576455e-2 4.525561825186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997261947348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841303329937e-1 5.146758528257e-1 4.511382872375e-1 7.588633324520e-1 4.552496283865e-1 4.917343810696e-1 1.809374727226e-1 4.979886512316e-1 4.630026194300e-2 3.145325311361e-2 4.604593960331e-3 3.352532810776e-2 4.666057130366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000436711640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799551310424e-1 5.178482719249e-1 4.501822464583e-1 7.603139917283e-1 4.588609698280e-1 4.968008866964e-1 1.759794503847e-1 4.958414981765e-1 4.624683282138e-2 3.404535037155e-2 2.785343586282e-3 3.373629059736e-2 4.784044802396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996241428667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829466675562e-1 5.166390286855e-1 4.552612739055e-1 7.631033570441e-1 4.442197131259e-1 4.962165043376e-1 1.725453283702e-1 5.013813263469e-1 4.759558585027e-2 3.498607806052e-2 1.952597114528e-3 3.280556808040e-2 4.658840018956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000593140815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830058354277e-1 5.146839067894e-1 4.525054991841e-1 7.641776653996e-1 4.472127362395e-1 4.923449499576e-1 1.769670709207e-1 5.048011212079e-1 4.589935093898e-2 3.417342372180e-2 3.462916854574e-3 3.362576642371e-2 4.773289774982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998181031028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874516643268e-1 5.137058368889e-1 4.518724874820e-1 7.650991481194e-1 4.535148977566e-1 5.029581558761e-1 1.683120184241e-1 4.918036519235e-1 4.841780046092e-2 3.498200251891e-2 2.883263785519e-3 3.215538293116e-2 4.502472053387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000935665482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870404351845e-1 5.134587561323e-1 4.485296166507e-1 7.704656027518e-1 4.553232149431e-1 5.043457241118e-1 1.684553415892e-1 4.903554680299e-1 4.839188703908e-2 3.545758689684e-2 2.081464755962e-3 3.176776360993e-2 4.526280378711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991986948793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805684192849e-1 5.167897657400e-1 4.517290159755e-1 7.464464077469e-1 4.468500040934e-1 5.019622470667e-1 1.886345152937e-1 4.939647912096e-1 4.877825653664e-2 3.552851815365e-2 3.678428901491e-3 3.152313099891e-2 4.553344779109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013130105150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922557393041e-1 5.098624367845e-1 4.818893936880e-1 7.406568565290e-1 4.409479860289e-1 4.628936851618e-1 2.003993947278e-1 5.222442619793e-1 4.539382375033e-2 2.460513363956e-2 8.237744960361e-3 3.579216801855e-2 4.795148057749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999673971344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783632513005e-1 5.179403350360e-1 4.454613215778e-1 7.601955203296e-1 4.456779186054e-1 5.027017189893e-1 1.762286595500e-1 5.065651858762e-1 4.725344392174e-2 3.343972685958e-2 2.323803663519e-3 3.594616165353e-2 4.757692398118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993066482443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804217012481e-1 5.185807514574e-1 4.475842661968e-1 7.456809119921e-1 4.477678715188e-1 4.996121080816e-1 1.838342710467e-1 5.052117361906e-1 4.702516569743e-2 3.293564012659e-2 4.231913018327e-3 3.284016331669e-2 4.733998255145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014578548764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989529096260e-1 5.057476700268e-1 4.953276043681e-1 7.352702656415e-1 4.477588865025e-1 4.510090283647e-1 2.041579023681e-1 5.149929138701e-1 4.491829516362e-2 2.438840457320e-2 9.905281297208e-3 3.501468674156e-2 4.713470022005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994641440878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769138332475e-1 5.186397049612e-1 4.495847655242e-1 7.429120556648e-1 4.423781990915e-1 5.041256791647e-1 1.913497114965e-1 5.018857403132e-1 4.841052122165e-2 3.525215862431e-2 4.615240205367e-3 3.271992936622e-2 4.585390199719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992012134761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759974940398e-1 5.214910247850e-1 4.408784333301e-1 7.498744986160e-1 4.427243820927e-1 5.057296621016e-1 1.783525099077e-1 5.118608141322e-1 4.769939721793e-2 3.279842945396e-2 2.623730675263e-3 3.387163712295e-2 4.811012128555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998285301424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749964200875e-1 5.205126172366e-1 4.497369124445e-1 7.510054250494e-1 4.385071780995e-1 5.005798375355e-1 1.797272502106e-1 5.140119213515e-1 4.730148195842e-2 3.245873275184e-2 2.624802460769e-3 3.869454818182e-2 4.812817405593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024765047163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063726458873e-1 5.001658477410e-1 4.837366267119e-1 7.685886232973e-1 4.521874886574e-1 4.605570128893e-1 1.833810337729e-1 5.077517934057e-1 4.553656770641e-2 2.567214370365e-2 7.872983325400e-3 3.549968529331e-2 4.744259477143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996199952261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791588734029e-1 5.180667438529e-1 4.491927986471e-1 7.583823779254e-1 4.460962601974e-1 4.999580497834e-1 1.788357626608e-1 5.033531479179e-1 4.681125647509e-2 3.394893854528e-2 2.543814376911e-3 3.244554846506e-2 4.740638001104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995821470303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829488524233e-1 5.163545542289e-1 4.480730643891e-1 7.592727534178e-1 4.489453711711e-1 5.019792262017e-1 1.763904522302e-1 4.995714522772e-1 4.767624256801e-2 3.359698296296e-2 3.138185651079e-3 3.140201820908e-2 4.647231457277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003024586673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839587338262e-1 5.151111575301e-1 4.546771363994e-1 7.522868362283e-1 4.469532057541e-1 4.990705983148e-1 1.793024552585e-1 5.033431646277e-1 4.824503947584e-2 3.305354843971e-2 3.607153068223e-3 3.690026834430e-2 4.651528940565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021930550738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030438942026e-1 5.035219765258e-1 4.931015941112e-1 7.517260690424e-1 4.537359608439e-1 4.534009377153e-1 1.939242856166e-1 5.089620556628e-1 4.479280211585e-2 2.410482786001e-2 9.026870100904e-3 3.530676768235e-2 4.728250925856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995185398692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816392137699e-1 5.165404917773e-1 4.513953116027e-1 7.537484948465e-1 4.459020907914e-1 5.022723537889e-1 1.801882509022e-1 4.990298808298e-1 4.817455539706e-2 3.473673908742e-2 3.451833641838e-3 3.197721298960e-2 4.612896926742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995741016007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837751132366e-1 5.165595894880e-1 4.501115207514e-1 7.642445131252e-1 4.531477803736e-1 4.975228256032e-1 1.696307062909e-1 4.993765898172e-1 4.672306951266e-2 3.275070636655e-2 2.147465452178e-3 3.233714755825e-2 4.741398843139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992904980219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792864059559e-1 5.185993750907e-1 4.509626525116e-1 7.526759431854e-1 4.491508942427e-1 4.951074013310e-1 1.807526178021e-1 5.024795702324e-1 4.734493387326e-2 3.224192701801e-2 3.931209571031e-3 3.374009852078e-2 4.663195088360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996194460102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800168479267e-1 5.168628197197e-1 4.662742844797e-1 7.457699256645e-1 4.469177572171e-1 4.862213637959e-1 1.919607785870e-1 4.958707461698e-1 4.782077761302e-2 3.383617743540e-2 6.203761577078e-3 3.328624026081e-2 4.515297965548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011520946728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933516038412e-1 5.090964538603e-1 4.782930543062e-1 7.511215389264e-1 4.497762895056e-1 4.633671410762e-1 1.925219633673e-1 5.132970347277e-1 4.502287863174e-2 2.569470833012e-2 7.920761697445e-3 3.415853940516e-2 4.789897905270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996020748215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807207046312e-1 5.172788565962e-1 4.460402793258e-1 7.496061671554e-1 4.534177700566e-1 5.054680402167e-1 1.819758433259e-1 4.965366550576e-1 4.774391056550e-2 3.438825541245e-2 3.905149210370e-3 3.302219668320e-2 4.591691997801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997452469988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807983370810e-1 5.174199870296e-1 4.476954037900e-1 7.683814036421e-1 4.505172205311e-1 5.032570748465e-1 1.699075940466e-1 4.973309710936e-1 4.838824626155e-2 3.370017493936e-2 1.977782945509e-3 3.181051710392e-2 4.626775667722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001647942075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763238594118e-1 5.197215208746e-1 4.550710340127e-1 7.563454697402e-1 4.498127899562e-1 4.912374095474e-1 1.828044975987e-1 5.030407149699e-1 4.609215996683e-2 3.551999333817e-2 3.737924170546e-3 3.404521485176e-2 4.789535363603e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003676549922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844650154756e-1 5.147262503699e-1 4.531145761177e-1 7.572529326400e-1 4.547322055727e-1 4.923218053835e-1 1.791313017851e-1 5.011614879365e-1 4.621845200152e-2 3.291760256763e-2 3.861563399346e-3 3.629019595850e-2 4.748316071435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995056947654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776267898517e-1 5.186902409449e-1 4.452328828568e-1 7.505562383833e-1 4.391638192205e-1 5.071279055921e-1 1.817687079606e-1 5.074225024416e-1 4.821728356260e-2 3.407198294551e-2 3.004969231748e-3 3.549650632820e-2 4.667711833462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016825371672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973234133162e-1 5.076218728072e-1 4.393845223641e-1 7.612041445984e-1 4.709725757295e-1 5.127569758298e-1 1.847748958123e-1 4.805555348639e-1 4.834691403381e-2 3.423790570937e-2 5.423582632024e-3 2.700082625696e-2 4.722220771872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985687613858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899071512623e-1 5.869749540510e-1 3.878041637446e-1 5.847492247341e-1 3.887105858026e-1 5.492573148500e-1 2.944262811178e-1 5.203532847580e-1 5.194066108879e-2 5.973705629716e-2 6.092701806230e-2 5.714903789177e-2 5.375088019785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018495722056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944113201062e-1 5.085640306360e-1 4.888769676027e-1 7.448386750935e-1 4.502264935410e-1 4.575227592702e-1 1.987284889262e-1 5.109934261671e-1 4.508795818435e-2 2.427020284433e-2 8.865596677712e-3 3.862232070859e-2 4.748748229847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013807085850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898337397487e-1 5.133874191253e-1 4.698447222815e-1 7.664510482077e-1 4.349691380883e-1 4.759512077405e-1 1.719936725571e-1 5.259374494423e-1 4.699829259880e-2 2.610415103728e-2 4.004539314951e-3 3.870862501017e-2 4.962308069696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977938926051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946093486540e-1 5.863637142541e-1 3.779196185292e-1 5.800711425860e-1 3.959695287963e-1 5.505633260688e-1 2.915911705878e-1 5.210274453781e-1 5.018550789626e-2 6.105172039732e-2 6.388028545158e-2 5.140556938551e-2 5.330054806569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016044063353e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957703384687e-1 5.077011962235e-1 4.456400231924e-1 7.569822383183e-1 4.791982133966e-1 5.062647541294e-1 1.906538075552e-1 4.734962895510e-1 4.672110894799e-2 3.388017158074e-2 6.926188764635e-3 2.598129756695e-2 4.682843565741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012000492337e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930709358127e-1 5.089531108939e-1 4.620638581981e-1 7.601215395577e-1 4.598455442680e-1 4.961006448575e-1 1.874728471115e-1 4.832336736609e-1 4.829770669797e-2 3.086379858748e-2 7.678342059506e-3 2.871610503469e-2 4.558238559659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995248941622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784935942078e-1 5.188521909305e-1 4.409869460916e-1 7.522199808861e-1 4.539321200913e-1 5.027583171496e-1 1.776126365590e-1 5.053105227895e-1 4.593514386914e-2 3.303565487294e-2 2.940569400029e-3 3.408446091353e-2 4.908680386126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693844766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799085272995e-1 5.175408115653e-1 4.407124332144e-1 7.530547209114e-1 4.607144229226e-1 5.026773144795e-1 1.796380949367e-1 4.981269456222e-1 4.552405668966e-2 3.333014486490e-2 3.980057537764e-3 3.228540041216e-2 4.820091430984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014808427913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001975507741e-1 5.071038695254e-1 4.609059813014e-1 7.514436145968e-1 4.615985871322e-1 5.089637770616e-1 1.846472380876e-1 4.773988443073e-1 4.974165708873e-2 3.525071730969e-2 5.561949806852e-3 2.719116598914e-2 4.480347493270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039327872497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113290649367e-1 5.039342623557e-1 4.809466171683e-1 7.610657203835e-1 4.998835866634e-1 4.870673622915e-1 1.862289105691e-1 4.486554906801e-1 4.820219979403e-2 2.889949247627e-2 1.310216470551e-2 2.442272801125e-2 4.559027246139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975044185212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975557858199e-1 5.871194280115e-1 4.196989545172e-1 5.489275704652e-1 3.970532966590e-1 5.051084955785e-1 2.890557472792e-1 5.546041192299e-1 4.967922649798e-2 4.254719869332e-2 7.182128513111e-2 6.419873669906e-2 4.767434063055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996621759882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977067570039e-1 5.827693432010e-1 3.757449090460e-1 6.092821324392e-1 4.068169238657e-1 5.110530557548e-1 2.877297584115e-1 5.404640024393e-1 6.116074687507e-2 6.645381360180e-2 4.992154949273e-2 5.746458453967e-2 5.005418321090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023866915679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011369726448e-1 5.058787199606e-1 4.596761339636e-1 7.609329398962e-1 4.549636952516e-1 5.070269832056e-1 1.776973585499e-1 4.916830801059e-1 4.951645820264e-2 3.468874607862e-2 3.217611660440e-3 3.003393472978e-2 4.741428142895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991307865850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012027342092e-1 5.797477822575e-1 4.102167659811e-1 5.941579245454e-1 3.761807568436e-1 5.312132825221e-1 2.974999539010e-1 5.220911028694e-1 5.277475276778e-2 5.445074789746e-2 5.770923510878e-2 6.043104079966e-2 5.363178614727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980404351171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907668423304e-1 5.872669900575e-1 3.815696998514e-1 5.554587693694e-1 4.242587664826e-1 5.430517333382e-1 3.058992034014e-1 5.071718733173e-1 4.654744963693e-2 6.513360443336e-2 6.861988121540e-2 5.067397393352e-2 5.398556380374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019914482425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013047056045e-1 5.048558961928e-1 4.613125712174e-1 7.701173279820e-1 4.538039685862e-1 4.803210651459e-1 1.766638331558e-1 5.090219037237e-1 4.638159570297e-2 2.712258604468e-2 4.729254720537e-3 3.519178127281e-2 4.908799307528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994726907881e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800180236097e-1 5.167128922990e-1 4.568205982260e-1 7.542842070736e-1 4.415386737507e-1 4.949358907638e-1 1.798606808985e-1 5.059600327792e-1 4.750198005098e-2 3.069235693218e-2 3.518659823422e-3 3.638638927442e-2 4.649652239980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976698190489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894221105247e-1 5.896866694068e-1 3.924203224385e-1 5.527397210370e-1 4.194990062054e-1 5.448227102471e-1 2.948221329412e-1 5.159540359842e-1 4.678540408530e-2 5.959335725285e-2 6.963105616433e-2 4.927385663995e-2 5.204780756202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998713446071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021001756452e-1 5.788327547366e-1 3.969501828015e-1 6.040208220813e-1 3.959863935033e-1 5.336511116127e-1 2.919203642995e-1 5.127170299007e-1 5.219300082486e-2 5.923183360946e-2 5.533349683645e-2 5.935096609392e-2 5.642531412589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019075034564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025788220418e-1 5.033478653458e-1 4.891411679740e-1 7.581801662460e-1 4.513986689000e-1 4.538509331231e-1 1.876876432290e-1 5.124415568792e-1 4.535693727133e-2 2.518468521207e-2 7.008915598890e-3 3.512251537226e-2 4.777515737096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995394993086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851977514176e-1 5.154233458350e-1 4.525333617905e-1 7.526046557371e-1 4.495360992849e-1 4.946409514515e-1 1.793011886249e-1 5.034710091812e-1 4.666422002845e-2 3.169009092390e-2 3.821271866240e-3 3.356270092793e-2 4.694834601635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974748905293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860021423374e-1 5.916478044589e-1 4.040514062289e-1 5.570312199793e-1 3.936864673221e-1 5.392403721914e-1 2.986000796353e-1 5.261738483904e-1 4.836864638757e-2 5.717919527133e-2 6.852720572790e-2 5.341849714816e-2 5.082202021424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027201592237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023515279276e-1 5.079964268616e-1 4.327952598963e-1 7.730879018895e-1 5.058676672882e-1 5.207404823583e-1 1.729301440471e-1 4.514803582226e-1 4.899362311708e-2 3.225635938634e-2 9.142526891623e-3 2.315811465435e-2 4.640119969639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995431829189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782937199361e-1 5.177285419080e-1 4.559086467609e-1 7.463544750271e-1 4.398647460951e-1 5.065371899779e-1 1.853804209139e-1 4.988210851665e-1 4.987819194538e-2 3.604733148000e-2 2.987241231672e-3 3.233354658718e-2 4.529669215972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989931890920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782194008321e-1 5.186517720990e-1 4.485877863499e-1 7.517775086344e-1 4.434105514404e-1 5.032428768276e-1 1.776380291648e-1 5.051234767533e-1 4.755811208885e-2 3.300832597570e-2 3.107685938866e-3 3.317492672950e-2 4.643143808610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035211209655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190324642167e-1 4.965077284874e-1 4.786740308326e-1 7.450542365331e-1 4.849424865589e-1 4.834820909719e-1 2.049624592421e-1 4.632425478497e-1 4.770009814829e-2 2.577783625490e-2 1.390312973320e-2 2.756311163423e-2 4.436898919159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985978242150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836813505146e-1 5.878115818151e-1 3.885905696180e-1 5.880383904748e-1 3.959139714189e-1 5.368524076292e-1 3.025596908110e-1 5.136239711289e-1 5.071019360045e-2 6.310808892276e-2 5.793089249584e-2 5.925542709065e-2 5.790170662936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021687968878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046510120925e-1 5.034160179971e-1 4.719244740253e-1 7.629949898956e-1 4.588144208574e-1 4.699287107332e-1 1.824708541531e-1 5.055654565097e-1 4.589216821368e-2 2.681659599200e-2 5.479484071123e-3 3.505441729002e-2 4.867936704730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017004779592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990051805363e-1 5.053567997656e-1 4.677470012168e-1 7.536761473484e-1 4.476001648961e-1 4.920561375425e-1 1.934792628448e-1 4.960274574923e-1 4.790955850910e-2 3.051841079595e-2 6.414266422874e-3 3.141184805305e-2 4.580254416851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011281492298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921838640438e-1 5.094100027560e-1 4.608977528066e-1 7.515787340664e-1 4.500232160814e-1 4.933589890724e-1 1.970757122255e-1 4.933296491334e-1 4.789563834799e-2 3.053865972453e-2 7.822004646097e-3 3.114755139832e-2 4.601971799540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992422007380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995096347020e-1 5.792529572069e-1 4.070279846998e-1 5.800844969069e-1 3.991872376666e-1 4.728286879212e-1 3.025169093470e-1 5.645966117082e-1 5.280539953892e-2 4.803291825570e-2 6.853675500935e-2 6.681776893680e-2 5.122464548114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995700198201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054305716099e-1 5.765987750835e-1 3.949031874820e-1 6.056554640980e-1 4.077449492102e-1 4.741958223219e-1 2.937365706089e-1 5.528087580918e-1 5.639214186231e-2 5.511188463615e-2 5.938828839533e-2 6.259867826132e-2 5.113510654012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008581437925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931726141849e-1 5.090816068021e-1 4.585302730283e-1 7.522877286340e-1 4.473230010511e-1 4.977340941480e-1 1.941960281546e-1 4.924140855977e-1 4.836369813033e-2 3.256187941619e-2 6.263076796767e-3 3.091585266453e-2 4.573749931650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014347891237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887208516624e-1 5.133596493884e-1 4.695384777825e-1 7.554783100405e-1 4.447238291940e-1 4.767806735864e-1 1.840866199787e-1 5.196005186688e-1 4.592853007304e-2 2.590035964432e-2 5.468784019273e-3 3.578017739579e-2 4.898110980302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998319791557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767216916937e-1 5.198695799853e-1 4.327052985853e-1 7.552348421857e-1 4.493461643988e-1 5.109427932896e-1 1.801676523280e-1 5.057756212545e-1 4.717814747015e-2 3.396476689106e-2 2.987971910617e-3 3.494314716960e-2 4.848211439514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995176116555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763837078699e-1 5.200522533267e-1 4.483125749356e-1 7.523143675409e-1 4.433859676104e-1 4.985412022408e-1 1.810765517957e-1 5.081300583772e-1 4.652462842091e-2 3.360051849480e-2 3.606230589292e-3 3.477691117390e-2 4.847114417847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017421772876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971649559930e-1 5.068255364802e-1 4.661977093893e-1 7.629649098082e-1 4.469444219405e-1 4.790245891752e-1 1.822227781405e-1 5.145087063641e-1 4.604712307022e-2 2.663105473435e-2 5.269482580266e-3 3.493564011220e-2 4.868486508788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994249521233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775890046267e-1 5.196519533010e-1 4.465217905370e-1 7.529940501848e-1 4.436141074535e-1 5.069155743834e-1 1.775781580549e-1 5.045014656893e-1 4.824597839357e-2 3.405470617983e-2 2.439534777384e-3 3.332926443327e-2 4.681393321822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993379899736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763643812794e-1 5.196059427348e-1 4.455499060093e-1 7.512525966245e-1 4.389489078711e-1 5.037546051260e-1 1.802173050248e-1 5.126619878027e-1 4.752298899128e-2 3.332898673363e-2 2.739956008606e-3 3.390982553504e-2 4.752250999536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997854764896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789541173624e-1 5.176230178013e-1 4.487515846566e-1 7.614961149287e-1 4.452466163792e-1 5.012596553891e-1 1.751105336182e-1 5.049641751635e-1 4.690992209107e-2 3.310657767676e-2 2.355663310360e-3 3.470383386439e-2 4.737295265430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997293935784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812132684087e-1 5.171435785911e-1 4.450602905733e-1 7.619076285447e-1 4.432371530525e-1 5.061976477088e-1 1.711128595924e-1 5.079386233281e-1 4.681806138575e-2 3.274441402865e-2 1.702721109036e-3 3.429185787923e-2 4.792583158221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020403327260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996385394529e-1 5.054130037587e-1 4.670649300403e-1 7.600468091402e-1 4.612465553052e-1 5.010331191371e-1 1.826381465204e-1 4.793944414759e-1 4.951576667690e-2 3.505596384870e-2 5.822983818172e-3 2.824151461273e-2 4.529155347250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993605180694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769733237715e-1 5.184752235965e-1 4.359659846152e-1 7.515281591333e-1 4.571976429053e-1 5.120806348098e-1 1.820894531042e-1 4.947843105936e-1 4.705314729443e-2 3.596819050685e-2 3.409395509585e-3 3.091702226417e-2 4.716269258972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017699262268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994402746531e-1 5.055359455180e-1 4.535261879470e-1 7.497435079174e-1 4.845300463769e-1 5.066131926511e-1 1.922320067293e-1 4.649838035247e-1 4.750826910666e-2 3.312193060952e-2 7.430774701903e-3 2.731027831745e-2 4.572304421447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996362514383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015110815741e-1 5.801598230276e-1 3.873416616309e-1 6.089011270174e-1 3.959660382602e-1 5.101971788425e-1 2.921552351507e-1 5.388037427547e-1 6.073975954830e-2 6.531689500215e-2 5.186031026578e-2 5.316062106662e-2 5.024904024180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014758789943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949777831222e-1 5.098701460786e-1 4.618414727294e-1 7.510167318091e-1 4.628397831826e-1 5.023472314234e-1 1.864912389108e-1 4.832863728983e-1 4.793963012850e-2 3.379923144174e-2 6.432088720758e-3 2.735863791531e-2 4.655844158273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984318518473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930614505266e-1 5.841761194052e-1 4.067850643337e-1 5.782721446015e-1 3.972879635745e-1 5.047151561282e-1 2.914241721271e-1 5.486044765979e-1 5.455309488403e-2 5.389809587042e-2 6.240911280638e-2 6.201970652133e-2 4.711196109644e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994869932778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056263978043e-1 5.780310061559e-1 4.135784691970e-1 5.908119947749e-1 3.951407916551e-1 5.034369678564e-1 2.909990253775e-1 5.391653918844e-1 5.555684480506e-2 5.677013766153e-2 6.069878266266e-2 5.734985932505e-2 4.770426361781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018378281364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012236870208e-1 5.038623056545e-1 4.612587433880e-1 7.511293575016e-1 4.859339320038e-1 4.979888591789e-1 1.934822301200e-1 4.631654545310e-1 4.700622253376e-2 3.156563928186e-2 8.510935091181e-3 2.782479183174e-2 4.542612322699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993883390582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829457788417e-1 5.164995395595e-1 4.500990919432e-1 7.567071893021e-1 4.439580648687e-1 5.013047750587e-1 1.747709499385e-1 5.069303185581e-1 4.718059579519e-2 3.125133132919e-2 2.772394009754e-3 3.233999847500e-2 4.712336290269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993504089383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797171237647e-1 5.176636776033e-1 4.380845581170e-1 7.529869321950e-1 4.513090249648e-1 5.062920632011e-1 1.805238330053e-1 5.034076686127e-1 4.602353652359e-2 3.286003121509e-2 3.223876879335e-3 3.291389443497e-2 4.849786886656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994837109039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807292049603e-1 5.181321505103e-1 4.417775832026e-1 7.525535133417e-1 4.538700054906e-1 5.034335731643e-1 1.776612991132e-1 5.027812458336e-1 4.583887287547e-2 3.317116197697e-2 3.147353496933e-3 3.291090453295e-2 4.883024053987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994491490031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797889316593e-1 5.177738780837e-1 4.490333971812e-1 7.555271647217e-1 4.446090935868e-1 5.056338014347e-1 1.766036664152e-1 5.013266398660e-1 4.813913090381e-2 3.364191554793e-2 2.681663220961e-3 3.324624903325e-2 4.648595837686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994248087711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838436757072e-1 5.158697307217e-1 4.501789720143e-1 7.608518258074e-1 4.456624065621e-1 4.974000250855e-1 1.724751220141e-1 5.067948199611e-1 4.652792922161e-2 3.197376262061e-2 2.366690822936e-3 3.263557779419e-2 4.766754937784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995391375034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821592836417e-1 5.167252040232e-1 4.450443419091e-1 7.602833155367e-1 4.494279653575e-1 5.064922461212e-1 1.721338794323e-1 5.022614412838e-1 4.750213004607e-2 3.228904059277e-2 1.886039273411e-3 3.206967283810e-2 4.711681497800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994668067668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805071285851e-1 5.169946927084e-1 4.485332103161e-1 7.571104373006e-1 4.461337475585e-1 5.029521600182e-1 1.767728884673e-1 5.022025493624e-1 4.773432336144e-2 3.295877419442e-2 2.376317203635e-3 3.368511840297e-2 4.670672018872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018929139309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985843762897e-1 5.076198744398e-1 4.782601119046e-1 7.588378293899e-1 4.505285836360e-1 4.671978184279e-1 1.821122498237e-1 5.139134078486e-1 4.547205717452e-2 2.543203672719e-2 5.333605597990e-3 3.657082460222e-2 4.906636344734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996992879620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782314782463e-1 5.186028731723e-1 4.456180170437e-1 7.542368899926e-1 4.481049601174e-1 5.060348324534e-1 1.786943240358e-1 5.029093571421e-1 4.812968315871e-2 3.345128593118e-2 2.689977606843e-3 3.375526174884e-2 4.653393897125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995679995408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810299565936e-1 5.169141830753e-1 4.493550693306e-1 7.589702477765e-1 4.434302772492e-1 5.030201588627e-1 1.753142390942e-1 5.037339858150e-1 4.805202976380e-2 3.381230243848e-2 2.358274969075e-3 3.307748952043e-2 4.661178091908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019473143914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989838940005e-1 5.070331467038e-1 4.495223382502e-1 7.609335263337e-1 4.811903988362e-1 5.029971438839e-1 1.821802931864e-1 4.751142367640e-1 4.749385939749e-2 3.366700996567e-2 5.559711432273e-3 2.776713462532e-2 4.703045053513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993436868743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978656154098e-1 5.838192333197e-1 3.915076199110e-1 5.872932579854e-1 4.075523344882e-1 5.388918287118e-1 2.909172571498e-1 5.121168971610e-1 4.942673528218e-2 6.241106973092e-2 6.030950062213e-2 5.668209440538e-2 5.464342456534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996959339998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761060379886e-1 5.191782595787e-1 4.495139764594e-1 7.570874819401e-1 4.431898126166e-1 4.995334320404e-1 1.805677296382e-1 5.056908041752e-1 4.753242644885e-2 3.380569238626e-2 2.518997963773e-3 3.515203135594e-2 4.708265740621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008535439554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884121613784e-1 5.138786238988e-1 4.688968043433e-1 7.583003157077e-1 4.419871753369e-1 4.724687736133e-1 1.809854486198e-1 5.220015498808e-1 4.596244025002e-2 2.567687459536e-2 5.332093633809e-3 3.534423469497e-2 4.928894360096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974171319421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935907057288e-1 5.878261858611e-1 3.932696510624e-1 5.811900442228e-1 3.858887999049e-1 5.474545718196e-1 2.807167611165e-1 5.264091465869e-1 5.034810665211e-2 5.688860195826e-2 6.160477042554e-2 5.721330303568e-2 5.177067104604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036388737023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150322102748e-1 4.983197600144e-1 4.732427740642e-1 7.724485189312e-1 4.713968946703e-1 4.717418361959e-1 1.787806835186e-1 4.953790956508e-1 4.629037426928e-2 2.694225613273e-2 8.650732610799e-3 2.955041060776e-2 4.861319008174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020702940901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956835973344e-1 5.086984266811e-1 4.472687663924e-1 7.696551967047e-1 4.671884336053e-1 5.011955090957e-1 1.742983486315e-1 4.911461713773e-1 4.733882177817e-2 3.621327079797e-2 4.609514506056e-3 2.947731180962e-2 4.792957218678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005876736835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829170006699e-1 5.139793158767e-1 4.439383049226e-1 7.736716921218e-1 4.529761572303e-1 5.002901612793e-1 1.718048249757e-1 5.003392715898e-1 4.662166570749e-2 3.437417140097e-2 1.607282589114e-3 3.565147846679e-2 4.770541000425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000160669320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792499018295e-1 5.166581324371e-1 4.475351037361e-1 7.532448146551e-1 4.542984875132e-1 4.987049526660e-1 1.824846315693e-1 4.999867727448e-1 4.667210176452e-2 3.513577550227e-2 2.813356563972e-3 3.585227545195e-2 4.752436288626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992837613817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782978651312e-1 5.192409606565e-1 4.466063121721e-1 7.518468424933e-1 4.441628331607e-1 5.079252229061e-1 1.788694099326e-1 5.003201242231e-1 4.908520094726e-2 3.376024369866e-2 2.478060399066e-3 3.413446542782e-2 4.611007266875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985273905234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904470288148e-1 5.863714727843e-1 3.853866781455e-1 5.883318845840e-1 3.957451000999e-1 5.464612556830e-1 2.905206208849e-1 5.193252848446e-1 5.008669561619e-2 6.217466048261e-2 6.033489252258e-2 5.531666805015e-2 5.477166272100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980392918384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950671650554e-1 5.853913890076e-1 3.947658924358e-1 5.825436647616e-1 3.909532472046e-1 5.438013197391e-1 2.883921629838e-1 5.200858457725e-1 5.065770161803e-2 5.776852983007e-2 6.286461996318e-2 5.638325758377e-2 5.171812242860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014273629739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931693160624e-1 5.108490791119e-1 4.763420005690e-1 7.589228331611e-1 4.466978997827e-1 4.660579448750e-1 1.831241221560e-1 5.181471705082e-1 4.584863659643e-2 2.522747792754e-2 5.874661320343e-3 3.525750678500e-2 4.875498088393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996582507089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804759503278e-1 5.172371171031e-1 4.478511564773e-1 7.559734601685e-1 4.477876548709e-1 5.030082392883e-1 1.777239542095e-1 5.027510140189e-1 4.779259986498e-2 3.312445864336e-2 2.472981758209e-3 3.371283778218e-2 4.667108257583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997274788098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789149586194e-1 5.187463838927e-1 4.411657437474e-1 7.566797412191e-1 4.444910373408e-1 5.081871280082e-1 1.762824956455e-1 5.088801695620e-1 4.718770437754e-2 3.295210378317e-2 2.024050462017e-3 3.337037140025e-2 4.839290003998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011564340082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923506241875e-1 5.105403187388e-1 4.436037617700e-1 7.534093112380e-1 4.752351964555e-1 5.102910789424e-1 1.847484638131e-1 4.803799293248e-1 4.762821865100e-2 3.318786700227e-2 5.751150561622e-3 2.761113462341e-2 4.682728477368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995048589917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802396898112e-1 5.177914445673e-1 4.500780422729e-1 7.552585809040e-1 4.412784081860e-1 5.061852438008e-1 1.762684760985e-1 5.037058250154e-1 4.837626793056e-2 3.343221797171e-2 2.611724347897e-3 3.334215095470e-2 4.648051805555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994212868739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835512656201e-1 5.168693799590e-1 4.419790983537e-1 7.503069045751e-1 4.565410736408e-1 5.014638731025e-1 1.798450028819e-1 5.004355850868e-1 4.545008198584e-2 3.290613618220e-2 3.742639494344e-3 3.252583743360e-2 4.859599042348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976137687901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938822476284e-1 5.866395527897e-1 4.304863654690e-1 5.477830772362e-1 3.868758040589e-1 4.970173673170e-1 2.968682485282e-1 5.593469799447e-1 5.006800239420e-2 4.357880510696e-2 7.241739112132e-2 6.453351166367e-2 4.664033464303e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018011453896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922519913024e-1 5.124789608237e-1 4.661191273034e-1 7.562075717243e-1 4.695107707977e-1 4.963300993341e-1 1.836034591495e-1 4.799108571326e-1 4.745043658396e-2 3.226102459206e-2 7.181194628615e-3 2.779363535783e-2 4.691232516578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998629550002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773513364255e-1 5.195344731304e-1 4.462347997182e-1 7.585499912028e-1 4.449560345218e-1 5.049868723421e-1 1.760867601111e-1 5.066896881653e-1 4.772255646751e-2 3.415984436275e-2 2.207859132680e-3 3.261185884903e-2 4.753747557258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002042634854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822710968157e-1 5.151126133079e-1 4.543332531520e-1 7.609549261237e-1 4.430757795620e-1 4.988140393720e-1 1.804102876486e-1 5.027550808740e-1 4.761595602342e-2 3.396280707880e-2 3.382898586674e-3 3.314660085075e-2 4.620729545884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995298238124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791280327312e-1 5.175927689628e-1 4.431859220216e-1 7.539265923523e-1 4.541513673369e-1 5.049733775910e-1 1.802591124929e-1 4.967464297631e-1 4.728157993365e-2 3.514222615361e-2 3.297256215309e-3 3.273539392790e-2 4.687817864173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020347707724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958784247428e-1 5.072159329083e-1 4.634870197509e-1 7.710154771551e-1 4.512345241212e-1 5.027115821449e-1 1.771940583053e-1 4.882505820915e-1 4.962993833405e-2 3.347033023055e-2 5.401979704787e-3 2.901066160185e-2 4.584719663326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002001125801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836022834097e-1 5.157491135265e-1 4.533957635607e-1 7.635448098482e-1 4.413823014359e-1 5.061489877119e-1 1.711380795203e-1 5.011960346489e-1 4.949091385544e-2 3.668047736918e-2 1.675960956712e-3 3.255821784292e-2 4.543818211519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997501376374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770131707118e-1 5.189860987740e-1 4.496588001491e-1 7.562129497226e-1 4.486519150508e-1 4.982057423649e-1 1.777456480596e-1 5.058434614481e-1 4.660079191425e-2 3.484154630930e-2 3.015806961718e-3 3.299360406102e-2 4.773184084734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016398636907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929337277061e-1 5.103724785717e-1 4.471647978507e-1 7.584381889524e-1 4.793776296133e-1 5.073102522442e-1 1.824368524386e-1 4.768804006072e-1 4.770372932020e-2 3.386601232056e-2 5.816515856122e-3 2.701338463357e-2 4.708466679270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999249785963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819439675232e-1 5.168284504585e-1 4.456714924180e-1 7.639645556060e-1 4.501770882337e-1 5.011557177052e-1 1.730615785291e-1 5.029804020579e-1 4.670773142867e-2 3.340979777024e-2 1.840137969867e-3 3.344016956362e-2 4.806869669870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997852456777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834758968636e-1 5.151342790041e-1 4.438876662312e-1 7.640076388476e-1 4.523483016609e-1 5.021719870393e-1 1.727888368178e-1 5.018639916126e-1 4.662743058204e-2 3.293055732931e-2 2.313126926835e-3 3.293983013811e-2 4.736291372379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997766644802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809785612208e-1 5.168378389510e-1 4.475843544651e-1 7.540090557010e-1 4.427942719191e-1 5.029046344509e-1 1.803964162691e-1 5.084819372658e-1 4.740511002298e-2 3.160812497913e-2 3.055702075873e-3 3.456639501555e-2 4.714424246624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988781865191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935878835043e-1 5.853076109219e-1 3.968097240489e-1 5.942284391793e-1 3.834791582176e-1 5.408959302291e-1 2.884028664500e-1 5.229736293465e-1 5.149381132849e-2 5.909157316256e-2 5.803844343305e-2 6.032118684158e-2 5.415160852789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974909656716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948427385774e-1 5.859535239352e-1 3.794795278967e-1 5.798081629727e-1 4.016585425805e-1 5.512450550478e-1 2.838610216120e-1 5.214997677168e-1 4.843690400778e-2 6.097603514459e-2 6.382346736440e-2 5.068189904284e-2 5.264301081719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014626100466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915160357267e-1 5.104493141167e-1 4.620865255964e-1 7.684361497214e-1 4.484537219838e-1 4.800388402613e-1 1.760282612351e-1 5.167260174469e-1 4.644041025233e-2 2.643290832199e-2 4.134391701248e-3 3.441199067852e-2 4.947153342343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996120838147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763415948380e-1 5.191916802983e-1 4.518245226600e-1 7.519318438402e-1 4.422991502781e-1 4.987329044460e-1 1.807158375861e-1 5.084002075649e-1 4.738485903387e-2 3.478022498942e-2 2.875103389571e-3 3.466232128160e-2 4.698058794123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022055005195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991946430760e-1 5.066793689836e-1 4.632055182711e-1 7.650151924649e-1 4.566442192628e-1 4.789251357151e-1 1.771562521763e-1 5.115867129814e-1 4.620499900127e-2 2.654977688812e-2 3.898799101248e-3 3.705800246270e-2 4.993638481080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016158500466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965603848969e-1 5.085010030891e-1 4.425313088204e-1 7.654243701154e-1 4.687768460678e-1 5.109184264316e-1 1.763806092386e-1 4.847681438057e-1 4.882301614778e-2 3.351787570713e-2 3.613737269313e-3 2.927461124252e-2 4.706816763346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997677885762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789868251962e-1 5.176187805881e-1 4.500529133890e-1 7.618205891574e-1 4.398914662378e-1 5.047192672085e-1 1.761464500715e-1 5.045549833090e-1 4.845980945507e-2 3.427418074770e-2 2.183044849415e-3 3.286130593384e-2 4.610826961803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997609648244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785126883069e-1 5.181301312187e-1 4.410620666410e-1 7.627288505711e-1 4.477336163144e-1 5.049342537180e-1 1.724706420604e-1 5.080507302021e-1 4.683389468930e-2 3.467276587507e-2 1.683327547284e-3 3.268297888889e-2 4.811370221137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983896103109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862406176787e-1 5.872130802111e-1 3.983087964880e-1 5.869999176015e-1 3.841281232204e-1 5.376874834163e-1 2.966642257018e-1 5.219436537539e-1 5.153051526820e-2 5.996684123770e-2 5.957713383193e-2 5.957730094961e-2 5.405841374966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014030670205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958015360078e-1 5.082836810442e-1 4.512927025109e-1 7.539935293337e-1 4.667057432608e-1 5.027358489904e-1 1.845595163926e-1 4.878697027325e-1 4.750551120127e-2 3.297581246857e-2 5.266379860420e-3 2.946186874423e-2 4.757883765759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992729185742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770774487763e-1 5.196060812301e-1 4.429044981617e-1 7.540226622145e-1 4.444802775078e-1 5.078780522813e-1 1.782236126441e-1 5.052988279646e-1 4.802781050707e-2 3.328411548724e-2 2.516300791762e-3 3.266266168907e-2 4.674683648650e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993130842824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766999581567e-1 5.188288124988e-1 4.506533449174e-1 7.535002168923e-1 4.358778604862e-1 5.014970151366e-1 1.804471733441e-1 5.123142914858e-1 4.783934645138e-2 3.243329777059e-2 2.704150705359e-3 3.345063571551e-2 4.688473926308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017475605667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972054710866e-1 5.076093009833e-1 4.461471972407e-1 7.548337775873e-1 4.795728979638e-1 5.071478390924e-1 1.869363371639e-1 4.766533140950e-1 4.732268598505e-2 3.363637170585e-2 6.685911509348e-3 2.674513964581e-2 4.697936160767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976844499797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883294230982e-1 5.875094610745e-1 3.828578601785e-1 5.710709207240e-1 4.058500997297e-1 5.486886574545e-1 2.957316942727e-1 5.171859019572e-1 4.866655941785e-2 6.117175256626e-2 6.575061970973e-2 5.212381991131e-2 5.190772970270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015084251617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925816195728e-1 5.106431922987e-1 4.640566271897e-1 7.599226873974e-1 4.463703966786e-1 4.813237934701e-1 1.792038539458e-1 5.188521471521e-1 4.645515030954e-2 2.634643465967e-2 4.799717745428e-3 3.559146797601e-2 4.893716322095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997226236574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795604868206e-1 5.182746280035e-1 4.427945870347e-1 7.564190657646e-1 4.423841611143e-1 5.069292881415e-1 1.791120813069e-1 5.054262575822e-1 4.816480054353e-2 3.318481628759e-2 2.870360992945e-3 3.493582605775e-2 4.716987692394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993960244074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790554393435e-1 5.183429311354e-1 4.442867898283e-1 7.592180124047e-1 4.482387278072e-1 5.067937681093e-1 1.730833680267e-1 5.036105784868e-1 4.740080652403e-2 3.230385224423e-2 1.992129260482e-3 3.246295947370e-2 4.717088142960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999939481850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821164860326e-1 5.164439832509e-1 4.512298578916e-1 7.560863435033e-1 4.479939367641e-1 4.981970666160e-1 1.800184848578e-1 5.043895687080e-1 4.661597634061e-2 3.226890110668e-2 3.322294381108e-3 3.354023519293e-2 4.771634720471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999195486614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830392607786e-1 5.154651193643e-1 4.552759836040e-1 7.547451703155e-1 4.437333483324e-1 4.940602787412e-1 1.805281714625e-1 5.070165632385e-1 4.712119985186e-2 3.204199233343e-2 3.961972372828e-3 3.516991254777e-2 4.703651367051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017530033524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991564326125e-1 5.059126478578e-1 4.881373145679e-1 7.445338874192e-1 4.500274830206e-1 4.559465668418e-1 1.959637643400e-1 5.165525979991e-1 4.481926830542e-2 2.439674286802e-2 8.203126303818e-3 3.611633787438e-2 4.776386351341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992203764695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799226837445e-1 5.180760963409e-1 4.407335362761e-1 7.509949954260e-1 4.487789189158e-1 5.032977943309e-1 1.787131418241e-1 5.067799005195e-1 4.592688342183e-2 3.265598667878e-2 2.722345459068e-3 3.447905287914e-2 4.912242887879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995570597309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812323460364e-1 5.172869940565e-1 4.502952254427e-1 7.606436413210e-1 4.437020511676e-1 5.022088305853e-1 1.723857540899e-1 5.061294407933e-1 4.759345091624e-2 3.180796512451e-2 2.263624085772e-3 3.305086504396e-2 4.697040864565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997753234059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834351857947e-1 5.149989962705e-1 4.548904884162e-1 7.553275225184e-1 4.483434192768e-1 4.963528747308e-1 1.805031406039e-1 5.006342258938e-1 4.736930743707e-2 3.133622500218e-2 4.079823491578e-3 3.430671201362e-2 4.617531260936e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996995111155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829857670691e-1 5.159295848113e-1 4.485369304545e-1 7.547532041716e-1 4.475921010882e-1 4.995743320127e-1 1.800581240639e-1 5.055005041189e-1 4.678745624213e-2 3.086152533685e-2 4.010734253328e-3 3.325119645024e-2 4.715365108280e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999955367950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218199935883e0 3.986708959221e-1 1.179723102046e0 1.140245064862e0 1.872117350702e0 1.387161601295e-1 7.477979709615e-2 -7.017293105504e-2 5.306411622839e-3 1.664909341631e-2 1.251935200305e-2 9.564230763203e-3 3.636904558911e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992695130355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215152029705e0 4.000694712989e-1 1.695473722246e0 1.130379507114e0 1.352963504862e0 -1.449553912139e-2 7.476596897912e-2 9.081688380371e-2 4.063240120392e-3 1.120828475591e-2 1.266276880292e-2 1.476786319554e-2 4.867424592502e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983937467582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202332020226e0 4.080189058614e-1 1.698859437406e0 1.126562005157e0 1.342980164651e0 -1.311461366296e-2 7.580574461748e-2 9.488149151705e-2 3.879011920129e-3 1.138492537769e-2 1.277926167458e-2 1.499559334957e-2 4.573519486751e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992094736772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206071251829e0 4.054771342043e-1 1.162866120277e0 1.141055077139e0 1.874167895030e0 1.455386037361e-1 7.727268325785e-2 -6.837016170638e-2 5.069534647554e-3 1.730639514426e-2 1.246753332152e-2 9.790633459012e-3 3.382036434377e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995611867507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226837107073e0 3.942037811422e-1 1.695154198657e0 1.135766567008e0 1.348820191024e0 -1.479324558234e-2 7.528336747759e-2 8.734439764214e-2 3.956325082008e-3 1.110330686001e-2 1.251004975081e-2 1.469780748866e-2 4.728013883767e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988718457652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208145398505e0 4.039493116100e-1 1.690970327306e0 1.129724913695e0 1.349180464467e0 -1.127020649459e-2 7.565762790256e-2 9.446436474417e-2 4.173624853107e-3 1.124981278616e-2 1.285017837699e-2 1.479997526985e-2 4.822664631886e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997141528388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230386833922e0 3.926577359500e-1 1.171119664013e0 1.144528021095e0 1.867157594481e0 1.389199543268e-1 7.336722838707e-2 -6.782781545666e-2 5.092805405430e-3 1.612467993500e-2 1.272234986271e-2 9.025243391990e-3 3.867233074162e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993498876738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218539762723e0 4.005175912704e-1 1.662255376506e0 1.125272717926e0 1.392277211668e0 -6.104535034533e-3 7.573143354414e-2 7.728857848507e-2 3.756926198794e-3 1.140854203425e-2 1.247268541633e-2 1.533172584629e-2 4.750860155073e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951603830218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159865308335e0 4.311250725791e-1 1.122620748639e0 1.113179617861e0 1.841312731717e0 1.896985612242e-1 8.760929750615e-2 -4.544572653702e-2 5.365767644108e-3 1.739176730963e-2 1.512354841491e-2 9.550456042310e-3 4.206679483311e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983654955206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203302060106e0 4.082474807461e-1 1.666545624972e0 1.130387134238e0 1.361602737016e0 -3.922111908501e-3 7.902599548075e-2 8.990478893146e-2 4.099692290741e-3 1.137898439108e-2 1.251770321705e-2 1.549896883488e-2 5.065896890931e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979899679390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203028976827e0 4.085637266224e-1 1.674932355386e0 1.121397382075e0 1.366704819306e0 -6.252714493865e-3 7.708747909158e-2 8.687590547556e-2 3.875657698896e-3 1.141937385007e-2 1.259925530264e-2 1.508667977309e-2 4.580782475799e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981903626006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201691902169e0 4.082742798374e-1 1.705981464965e0 1.115261494486e0 1.334663470274e0 -1.216668148736e-2 7.832600464517e-2 1.013973837822e-1 4.166537990466e-3 1.122900209389e-2 1.312642029759e-2 1.501908725861e-2 4.933259694150e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970280879763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187491167118e0 4.172861404379e-1 1.673372271271e0 1.118332050431e0 1.346990480998e0 -3.074203586421e-3 7.942024956741e-2 1.018866687104e-1 4.060759544614e-3 1.160174403885e-2 1.308859564090e-2 1.516080223993e-2 4.664153351282e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964290859129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173773423288e0 4.240296530885e-1 1.674841263930e0 1.114773868984e0 1.335845813532e0 6.173764181060e-4 8.116845077405e-2 1.099194977307e-1 4.078070989719e-3 1.157006168706e-2 1.372213795861e-2 1.517832379976e-2 4.772916949022e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002906410117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235087270178e0 3.899788059852e-1 1.693536259497e0 1.148734246824e0 1.357457899726e0 -1.747192409003e-2 7.046389915150e-2 7.893870774517e-2 3.882636569026e-3 1.097813278403e-2 1.214712510675e-2 1.440863862076e-2 4.764712020308e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977706365979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198343823348e0 4.099526651932e-1 1.152599779217e0 1.126993355159e0 1.853002477020e0 1.613376587600e-1 8.077061206115e-2 -5.450870155684e-2 5.300318260370e-3 1.691799059450e-2 1.362639461394e-2 9.233495251846e-3 4.136498055907e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984155742182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208655740579e0 4.042765305435e-1 1.169388903373e0 1.130809368953e0 1.852958149260e0 1.537672944137e-1 7.626949522735e-2 -6.029045897234e-2 5.306809851577e-3 1.647813629752e-2 1.328265717619e-2 9.222800520724e-3 4.030314958326e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963874735381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172656547219e0 4.242761586170e-1 1.668596654236e0 1.127171256632e0 1.327138414563e0 3.005569368552e-3 8.075058063957e-2 1.107520066099e-1 4.243968491629e-3 1.161765761432e-2 1.367860707155e-2 1.514801670456e-2 4.839297613598e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.093639873850e-2" y3="-8.768332121827e-3" z3="1.095977010352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190120930749e0" y3="6.989091056973e-1" z3="-1.285708930762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154008074346e0" y3="2.145222938484e0" z3="-3.823690149111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.290265922061e-2" y3="2.895217690441e0" z3="1.603454021718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516367337647e0" y3="1.169783096443e-3" z3="4.430044047134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269307693735e0" y3="6.830203889678e-1" z3="-2.570857007000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275752884559e0" y3="2.198348315001e0" z3="-2.006617098180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515875034546e0" y3="2.873401806317e0" z3="1.077769585595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951880625266e0" y3="2.122086265814e-2" z3="1.198101889335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711492387426e0" y3="7.252697247091e-1" z3="-4.807457484749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688334002407e0" y3="2.148732497447e0" z3="-5.191954751468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911640147862e0" y3="2.896596013499e0" z3="-2.393611984820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379716341292e0" y3="-1.102868093048e-2" z3="-3.414075664050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184101221797e0" y3="6.914446313815e-1" z3="-1.371685106893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218176038671e0" y3="2.145106629907e0" z3="-3.646735249507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403395285538e0" y3="2.876514883985e0" z3="4.973759759069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882316015995e0" y3="-1.382452107216e-2" z3="1.466988253895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653172120988e0" y3="6.864864169410e-1" z3="-2.009159735576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662909921370e0" y3="2.190789515062e0" z3="-6.538459280107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866762332223e0" y3="2.857167619478e0" z3="3.906226292429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230488809162e1" y3="-5.457371218774e-3" z3="2.365911478426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106743941190e1" y3="7.046239186015e-1" z3="2.470423850219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106734986136e1" y3="2.143297383317e0" z3="3.649097076228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227738851887e1" y3="2.866164932772e0" z3="3.763103265549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814635104e1" y3="2.021279685341e-2" z3="-5.738735033358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351677108035e1" y3="6.988746102349e-1" z3="9.812871131803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346984367182e1" y3="2.153252873830e0" z3="-7.985037510767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474040580223e1" y3="2.907307791318e0" z3="-1.690075477835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724055758930e1" y3="-2.480725521781e-2" z3="-3.847049401238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593428559034e1" y3="7.422252914671e-1" z3="-4.308213065341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599190484989e1" y3="2.172254361928e0" z3="-1.753584330296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719172959809e1" y3="2.840758558469e0" z3="-1.072887588563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969360444972e1" y3="2.893482294022e-2" z3="-3.297731749433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846638189745e1" y3="7.432810221833e-1" z3="-1.899485231689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842468055813e1" y3="2.120639241626e0" z3="-1.914813560651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965860153178e1" y3="2.885054812431e0" z3="-3.204094008612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.570310649583e-2" y3="4.244190798322e0" z3="3.072188538433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234765337111e0" y3="4.955193811872e0" z3="3.520549292916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228837353151e0" y3="6.380421119270e0" z3="5.339466858881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253063721595e-3" y3="7.091392650533e0" z3="5.733914658237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496224404472e0" y3="4.274507933527e0" z3="3.381492965808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256464667347e0" y3="4.976148290033e0" z3="4.477790001681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245030707209e0" y3="6.373925676131e0" z3="5.411668876693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477032758583e0" y3="7.110864900575e0" z3="4.170730006676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936431533209e0" y3="4.286277926548e0" z3="1.856426034575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720453139110e0" y3="4.977579101047e0" z3="3.665749945145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729726673633e0" y3="6.400830474246e0" z3="3.431848822823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926740999991e0" y3="7.070635747681e0" z3="9.938675361813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387737895926e0" y3="4.240070015803e0" z3="2.788131636765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150369655942e0" y3="4.961697769639e0" z3="2.611543616167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164052074305e0" y3="6.383652111579e0" z3="1.998491962201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389112663131e0" y3="7.052131164945e0" z3="1.109749435093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846477368207e0" y3="4.258447598287e0" z3="5.595046820958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613461795015e0" y3="4.956877088963e0" z3="4.618337124254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609170522899e0" y3="6.363063751210e0" z3="3.372200881589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849278289091e0" y3="7.053637842570e0" z3="2.915047512594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229793052690e1" y3="4.259802454080e0" z3="5.184907923181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107569576729e1" y3="4.973237561771e0" z3="6.277776852379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105733153854e1" y3="6.394215531392e0" z3="5.052985304926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230480791407e1" y3="7.120841262448e0" z3="4.218760347598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475210580067e1" y3="4.309804634164e0" z3="2.206061923778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354450743955e1" y3="4.988091977345e0" z3="4.462715786562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354235244949e1" y3="6.399801969787e0" z3="4.998828445095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477291439076e1" y3="7.099398699091e0" z3="3.920654994003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721895170888e1" y3="4.271739529833e0" z3="3.930856936775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598378150556e1" y3="4.990420088249e0" z3="1.752689822592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597669755725e1" y3="6.389042935649e0" z3="2.577374704523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718945866603e1" y3="7.133091541670e0" z3="-2.821546951047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967765236942e1" y3="4.273642145033e0" z3="1.262841176523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540032627e1" y3="4.938307580316e0" z3="1.456701340008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848575464418e1" y3="6.386094721349e0" z3="1.042928085869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968949115211e1" y3="7.106319873026e0" z3="3.905601521128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.364866140666e-2" y3="8.490844613852e0" z3="4.189245497598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222227764706e0" y3="9.222566174784e0" z3="3.909942109891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224591384209e0" y3="1.065645538588e1" z3="2.628460670437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.055096638030e-2" y3="1.137932998860e1" z3="5.064404754853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456097493501e0" y3="8.477465421111e0" z3="2.220374849632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202030858719e0" y3="9.167238618428e0" z3="2.437177510650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217450053898e0" y3="1.063908850673e1" z3="-2.155165428449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489275503512e0" y3="1.136085356700e1" z3="-4.064208901972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897412836984e0" y3="8.453932204580e0" z3="-3.655036972539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629699295982e0" y3="9.201465823014e0" z3="-2.518330209867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685324855650e0" y3="1.065550022822e1" z3="-6.222081626443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914456416302e0" y3="1.134106092331e1" z3="6.027714065408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414582038733e0" y3="8.468901561896e0" z3="-2.435750711042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156812516743e0" y3="9.227723767437e0" z3="-4.282194511771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152555582422e0" y3="1.064856669815e1" z3="-5.568267725877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361739513916e0" y3="1.131775595846e1" z3="1.186670019341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838880107243e0" y3="8.448672863286e0" z3="-1.509706919935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621444213416e0" y3="9.221058439474e0" z3="2.118596143374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612290351180e0" y3="1.059367309099e1" z3="8.074200516701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857565940538e0" y3="1.131246210152e1" z3="1.135828861246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232483029634e1" y3="8.454075911501e0" z3="6.229832090766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111459228282e1" y3="9.188972714286e0" z3="-2.961954196144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108444512007e1" y3="1.064267384137e1" z3="-5.976181579039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228768465503e1" y3="1.134600204242e1" z3="1.756484751580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479802857562e1" y3="8.500229900552e0" z3="1.504231985082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356411240310e1" y3="9.126614455052e0" z3="-2.225240206615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354510064377e1" y3="1.068482436747e1" z3="-2.949731540870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477998229799e1" y3="1.138180988673e1" z3="-1.472193495775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721740118464e1" y3="8.561702173325e0" z3="2.370137431130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862150832e1" y3="9.242520887905e0" z3="1.380734343637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599386139791e1" y3="1.066932675353e1" z3="4.501414793519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723047110813e1" y3="1.134351017963e1" z3="1.417914014517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966579774336e1" y3="8.513638316334e0" z3="4.056888944250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072418895e1" y3="9.233843015016e0" z3="3.340391555029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843316622734e1" y3="1.065934583786e1" z3="3.173319276064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967711967048e1" y3="1.136714001973e1" z3="3.077625910645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.519110635232e-3" y3="1.276103397777e1" z3="-2.171323872128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203047870247e0" y3="1.350437174043e1" z3="1.566759450460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225918286322e0" y3="1.491288112702e1" z3="9.304209962954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.149581195747e-2" y3="1.565098440657e1" z3="-2.856276227584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491874723694e0" y3="1.275661483849e1" z3="2.364206601633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252851520278e0" y3="1.345612494578e1" z3="-2.990675129117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274490620792e0" y3="1.493601862488e1" z3="-3.373100361729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486729645350e0" y3="1.563301228389e1" z3="1.017034690156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912158275918e0" y3="1.275298596225e1" z3="2.337460063838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689974501838e0" y3="1.346876910879e1" z3="1.741296863280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681713840627e0" y3="1.490603508987e1" z3="2.321236054253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911792199263e0" y3="1.560491053411e1" z3="3.369816311876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371279839714e0" y3="1.273891543144e1" z3="2.871247216665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146691007608e0" y3="1.345648627248e1" z3="3.268397092947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149745472758e0" y3="1.487588781005e1" z3="3.396154370746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378497926804e0" y3="1.555115420920e1" z3="2.436165813551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846483322936e0" y3="1.272263717250e1" z3="2.099730532199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599185270591e0" y3="1.344194295172e1" z3="2.668928330958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581914575675e0" y3="1.484656041283e1" z3="2.050434541985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807265076041e0" y3="1.558012927129e1" z3="-1.424519187349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229547033440e1" y3="1.273867159061e1" z3="2.296110167640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106591951864e1" y3="1.341308361344e1" z3="2.145848750853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109118067499e1" y3="1.483485107973e1" z3="-9.037056275810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233305210336e1" y3="1.556707993093e1" z3="6.934559265509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473382802370e1" y3="1.278114035992e1" z3="1.485521265721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352947020911e1" y3="1.346746812090e1" z3="2.404639096184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411499432e1" y3="1.490360027536e1" z3="2.257187937323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477201902339e1" y3="1.563673713069e1" z3="3.001921500895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726137924672e1" y3="1.278559325378e1" z3="-6.076972952535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597137851090e1" y3="1.353475073963e1" z3="-2.604414405397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599796477897e1" y3="1.494986605575e1" z3="3.203754402895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721988009786e1" y3="1.563167553583e1" z3="3.957903350896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968702973338e1" y3="1.279177606688e1" z3="2.850288691686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848172185914e1" y3="1.351291673447e1" z3="2.628871859311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846412163795e1" y3="1.491036167994e1" z3="3.480308618405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969276426269e1" y3="1.562161920591e1" z3="3.042666957188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121746427337e-4" y3="1.711167571042e1" z3="-5.554156241932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232818285407e0" y3="1.778137171137e1" z3="3.367458161545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219672295670e0" y3="1.919330082378e1" z3="3.314277930342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.894816153655e-2" y3="1.988526729354e1" z3="2.395273876363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471544893695e0" y3="1.703376981120e1" z3="2.770052855628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266667462376e0" y3="1.778028753847e1" z3="2.147154300523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263043755460e0" y3="1.916510982541e1" z3="2.845705370879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504301320189e0" y3="1.987734420673e1" z3="2.709120592557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901529778022e0" y3="1.700966198709e1" z3="3.300891510506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703987630960e0" y3="1.773766826904e1" z3="3.882327530738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717109777660e0" y3="1.916681440345e1" z3="3.233625445859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944452349144e0" y3="1.988311567383e1" z3="1.987803560102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399019171953e0" y3="1.698237321094e1" z3="-7.740646914761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119953087816e0" y3="1.773422755856e1" z3="-2.158498591869e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161446801575e0" y3="1.918073372729e1" z3="1.719680164481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382635027769e0" y3="1.985651697325e1" z3="1.147138194042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846538738205e0" y3="1.703484810329e1" z3="6.431678529305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639101479225e0" y3="1.773664322975e1" z3="1.056688676148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628535745708e0" y3="1.913501323513e1" z3="1.336873235864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859372947386e0" y3="1.983702353185e1" z3="1.775028913357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229761608163e1" y3="1.699155038856e1" z3="-2.283659020543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105728201839e1" y3="1.772185691291e1" z3="2.918299658788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108074263712e1" y3="1.912453053706e1" z3="1.443070939846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231283325997e1" y3="1.985132723385e1" z3="1.543734055468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479238757751e1" y3="1.703408634173e1" z3="2.254999727280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358080346023e1" y3="1.774616909041e1" z3="-1.567324472186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354401076439e1" y3="1.918421546916e1" z3="6.870980749289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475449092773e1" y3="1.988117540649e1" z3="3.165570127378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722506648428e1" y3="1.705066116673e1" z3="4.308619134406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599931422095e1" y3="1.775227025185e1" z3="3.085118381667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600445926659e1" y3="1.916612480327e1" z3="1.002502224584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721593174785e1" y3="1.984387995157e1" z3="3.211409956740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584890285e1" y3="1.706041370883e1" z3="3.857519619469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845166318006e1" y3="1.776765508877e1" z3="4.270029585064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844487192332e1" y3="1.917543182461e1" z3="2.629775824897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967131282624e1" y3="1.989769894508e1" z3="2.094945918629e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350554868273e-1" y3="1.654847187407e1" z3="-1.416499466157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679984199252e0" y3="1.731102033912e1" z3="-1.296843578623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300671066389e1" y3="1.735908760736e1" z3="-1.447847155683e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364302690988e0" y3="1.417496215699e1" z3="-1.572214065797e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042864573686e1" y3="1.514316111292e1" z3="-1.380553777901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663526112349e1" y3="1.324097675495e1" z3="-1.295956040031e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146094780599e0" y3="9.743520945621e0" z3="-1.352167426265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906413132424e0" y3="8.823245667131e0" z3="-1.595502319460e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355248786192e1" y3="9.859399107242e0" z3="-1.470680135139e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091365737563e0" y3="8.700292871465e0" z3="-1.547709281995e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044167238377e1" y3="8.683182139517e0" z3="-1.477352213582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789125072921e1" y3="6.796781802737e0" z3="-1.258629453546e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774464842576e0" y3="2.636246645601e0" z3="-1.595183355328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538546985278e0" y3="2.644095266116e0" z3="-1.533715616123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394312716099e1" y3="2.618534419681e0" z3="-1.383358067608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278705397040e0" y3="1.468425139775e0" z3="-1.470692601735e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779548844125e0" y3="1.521211270700e0" z3="-1.375081311737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656781280104e1" y3="2.575736065553e-1" z3="-1.638921776618e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0109,-.0088,.011;-1.1901,.6989,-.1286;-1.154,2.1452,-.3824;.0329,2.8952,.016;2.5164,.0012,.0443;1.2693,.683,-.2571;1.2758,2.1983,-.2007;2.5159,2.8734,.1078;4.9519,.0212,.012;3.7115,.7253,-.0481;3.6883,2.1487,-.0519;4.9116,2.8966,-.2394;7.3797,-.011,-.0341;6.1841,.6914,-.1372;6.2182,2.1451,-.3647;7.4034,2.8765,.0497;9.8823,-.0138,.1467;8.6532,.6865,-.2009;8.6629,2.1908,-.0654;9.8668,2.8572,.3906;12.3049,-.0055,.2366;11.0674,.7046,.247;11.0673,2.1433,.3649;12.2774,2.8662,.3763;14.7181,.0202,-.0574;13.5168,.6989,.0981;13.4698,2.1533,-.0799;14.7404,2.9073,-.169;17.2406,-.0248,-.3847;15.9343,.7422,-.4308;15.9919,2.1723,-.1754;17.1917,2.8408,-.1073;19.6936,.0289,-.033;18.4664,.7433,-.1899;18.4247,2.1206,-.1915;19.6586,2.8851,-.3204;.0157,4.2442,.3072;-1.2348,4.9552,.3521;-1.2288,6.3804,.5339;.0013,7.0914,.5734;2.4962,4.2745,.3381;1.2565,4.9761,.4478;1.245,6.3739,.5412;2.477,7.1109,.4171;4.9364,4.2863,.1856;3.7205,4.9776,.3666;3.7297,6.4008,.3432;4.9267,7.0706,.0994;7.3877,4.2401,.2788;6.1504,4.9617,.2612;6.1641,6.3837,.1998;7.3891,7.0521,.111;9.8465,4.2584,.5595;8.6135,4.9569,.4618;8.6092,6.3631,.3372;9.8493,7.0536,.2915;12.2979,4.2598,.5185;11.0757,4.9732,.6278;11.0573,6.3942,.5053;12.3048,7.1208,.4219;14.7521,4.3098,.2206;13.5445,4.9881,.4463;13.5424,6.3998,.4999;14.7729,7.0994,.3921;17.219,4.2717,.0393;15.9838,4.9904,.1753;15.9767,6.389,.2577;17.1895,7.1331,-.0282;19.6777,4.2736,.1263;18.4354,4.9383,.1457;18.4858,6.3861,.0104;19.6895,7.1063,.3906;-.0236,8.4908,.4189;-1.2222,9.2226,.391;-1.2246,10.6565,.2628;-.0206,11.3793,.0506;2.4561,8.4775,.222;1.202,9.1672,.0244;1.2175,10.6391,-.2155;2.4893,11.3609,-.0406;4.8974,8.4539,-.3655;3.6297,9.2015,-.2518;3.6853,10.6555,-.0622;4.9145,11.3411,.0603;7.4146,8.4689,-.2436;6.1568,9.2277,-.4282;6.1526,10.6486,-.0557;7.3617,11.3178,.1187;9.8389,8.4487,-.151;8.6214,9.2211,.0212;8.6123,10.5937,.0807;9.8576,11.3125,.1136;12.3248,8.4541,.0623;11.1146,9.189,-.2962;11.0844,10.6427,-.0598;12.2877,11.346,.0176;14.798,8.5002,.1504;13.5641,9.1266,-.2225;13.5451,10.6848,-.295;14.78,11.3818,-.0147;17.2174,8.5617,.237;15.9886,9.2425,.1381;15.9939,10.6693,.045;17.2305,11.3435,.1418;19.6658,8.5136,.4057;18.4307,9.2338,.334;18.4332,10.6593,.3173;19.6771,11.3671,.3078;-.0085,12.761,-.0217;-1.203,13.5044,.1567;-1.2259,14.9129,.093;-.0215,15.651,-.2856;2.4919,12.7566,.0236;1.2529,13.4561,-.2991;1.2745,14.936,-.3373;2.4867,15.633,.1017;4.9122,12.753,.2337;3.69,13.4688,.1741;3.6817,14.906,.2321;4.9118,15.6049,.337;7.3713,12.7389,.2871;6.1467,13.4565,.3268;6.1497,14.8759,.3396;7.3785,15.5512,.2436;9.8465,12.7226,.21;8.5992,13.4419,.2669;8.5819,14.8466,.205;9.8073,15.5801,-.1425;12.2955,12.7387,.2296;11.0659,13.4131,.2146;11.0912,14.8349,-.0904;12.3331,15.5671,.0693;14.7338,12.7811,.1486;13.5295,13.4675,.2405;13.5241,14.9036,.2257;14.772,15.6367,.3002;17.2614,12.7856,-.0608;15.9714,13.5348,-.026;15.998,14.9499,.3204;17.2199,15.6317,.3958;19.687,12.7918,.285;18.4817,13.5129,.2629;18.4641,14.9104,.348;19.6928,15.6216,.3043;.0001,17.1117,-.0555;-1.2328,17.7814,.3367;-1.2197,19.1933,.3314;.0189,19.8853,.2395;2.4715,17.0338,.277;1.2667,17.7803,.2147;1.263,19.1651,.2846;2.5043,19.8773,.2709;4.9015,17.0097,.3301;3.704,17.7377,.3882;3.7171,19.1668,.3234;4.9445,19.8831,.1988;7.399,16.9824,-.0774;6.12,17.7342,-.0022;6.1614,19.1807,.172;7.3826,19.8565,.1147;9.8465,17.0348,.0643;8.6391,17.7366,.1057;8.6285,19.135,.1337;9.8594,19.837,.1775;12.2976,16.9916,-.2284;11.0573,17.7219,.0292;11.0807,19.1245,.1443;12.3128,19.8513,.1544;14.7924,17.0341,.2255;13.5808,17.7462,-.1567;13.544,19.1842,.0687;14.7545,19.8812,.0317;17.2251,17.0507,.4309;15.9993,17.7523,.3085;16.0045,19.1661,.1003;17.2159,19.8439,.0321;19.6858,17.0604,.3858;18.4517,17.7677,.427;18.4449,19.1754,.263;19.6713,19.8977,.2095;-.1351,16.5485,-1.4165;6.68,17.311,-1.2968;13.0067,17.3591,-1.4478;1.3643,14.175,-1.5722;10.4286,15.1432,-1.3806;16.6353,13.241,-1.296;1.1461,9.7435,-1.3522;6.9064,8.8232,-1.5955;13.5525,9.8594,-1.4707;4.0914,8.7003,-1.5477;10.4417,8.6832,-1.4774;17.8913,6.7968,-1.2586;-1.7745,2.6362,-1.5952;5.5385,2.6441,-1.5337;13.9431,2.6185,-1.3834;1.2787,1.4684,-1.4707;8.7795,1.5212,-1.3751;16.5678,.2576,-1.6389;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="185">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.093639873850e-2" y3="-8.768332121827e-3" z3="1.095977010352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190120930749e0" y3="6.989091056973e-1" z3="-1.285708930762e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154008074346e0" y3="2.145222938484e0" z3="-3.823690149111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.290265922061e-2" y3="2.895217690441e0" z3="1.603454021718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516367337647e0" y3="1.169783096443e-3" z3="4.430044047134e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269307693735e0" y3="6.830203889678e-1" z3="-2.570857007000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275752884559e0" y3="2.198348315001e0" z3="-2.006617098180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515875034546e0" y3="2.873401806317e0" z3="1.077769585595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951880625266e0" y3="2.122086265814e-2" z3="1.198101889335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.711492387426e0" y3="7.252697247091e-1" z3="-4.807457484749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688334002407e0" y3="2.148732497447e0" z3="-5.191954751468e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911640147862e0" y3="2.896596013499e0" z3="-2.393611984820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379716341292e0" y3="-1.102868093048e-2" z3="-3.414075664050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.184101221797e0" y3="6.914446313815e-1" z3="-1.371685106893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218176038671e0" y3="2.145106629907e0" z3="-3.646735249507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403395285538e0" y3="2.876514883985e0" z3="4.973759759069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882316015995e0" y3="-1.382452107216e-2" z3="1.466988253895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653172120988e0" y3="6.864864169410e-1" z3="-2.009159735576e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662909921370e0" y3="2.190789515062e0" z3="-6.538459280107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866762332223e0" y3="2.857167619478e0" z3="3.906226292429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230488809162e1" y3="-5.457371218774e-3" z3="2.365911478426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106743941190e1" y3="7.046239186015e-1" z3="2.470423850219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106734986136e1" y3="2.143297383317e0" z3="3.649097076228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227738851887e1" y3="2.866164932772e0" z3="3.763103265549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471814635104e1" y3="2.021279685341e-2" z3="-5.738735033358e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351677108035e1" y3="6.988746102349e-1" z3="9.812871131803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346984367182e1" y3="2.153252873830e0" z3="-7.985037510767e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474040580223e1" y3="2.907307791318e0" z3="-1.690075477835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724055758930e1" y3="-2.480725521781e-2" z3="-3.847049401238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593428559034e1" y3="7.422252914671e-1" z3="-4.308213065341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599190484989e1" y3="2.172254361928e0" z3="-1.753584330296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719172959809e1" y3="2.840758558469e0" z3="-1.072887588563e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969360444972e1" y3="2.893482294022e-2" z3="-3.297731749433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846638189745e1" y3="7.432810221833e-1" z3="-1.899485231689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842468055813e1" y3="2.120639241626e0" z3="-1.914813560651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965860153178e1" y3="2.885054812431e0" z3="-3.204094008612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.570310649583e-2" y3="4.244190798322e0" z3="3.072188538433e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234765337111e0" y3="4.955193811872e0" z3="3.520549292916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228837353151e0" y3="6.380421119270e0" z3="5.339466858881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.253063721595e-3" y3="7.091392650533e0" z3="5.733914658237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.496224404472e0" y3="4.274507933527e0" z3="3.381492965808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256464667347e0" y3="4.976148290033e0" z3="4.477790001681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245030707209e0" y3="6.373925676131e0" z3="5.411668876693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477032758583e0" y3="7.110864900575e0" z3="4.170730006676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936431533209e0" y3="4.286277926548e0" z3="1.856426034575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720453139110e0" y3="4.977579101047e0" z3="3.665749945145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729726673633e0" y3="6.400830474246e0" z3="3.431848822823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926740999991e0" y3="7.070635747681e0" z3="9.938675361813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387737895926e0" y3="4.240070015803e0" z3="2.788131636765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150369655942e0" y3="4.961697769639e0" z3="2.611543616167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164052074305e0" y3="6.383652111579e0" z3="1.998491962201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389112663131e0" y3="7.052131164945e0" z3="1.109749435093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846477368207e0" y3="4.258447598287e0" z3="5.595046820958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613461795015e0" y3="4.956877088963e0" z3="4.618337124254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609170522899e0" y3="6.363063751210e0" z3="3.372200881589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849278289091e0" y3="7.053637842570e0" z3="2.915047512594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229793052690e1" y3="4.259802454080e0" z3="5.184907923181e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107569576729e1" y3="4.973237561771e0" z3="6.277776852379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105733153854e1" y3="6.394215531392e0" z3="5.052985304926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230480791407e1" y3="7.120841262448e0" z3="4.218760347598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475210580067e1" y3="4.309804634164e0" z3="2.206061923778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354450743955e1" y3="4.988091977345e0" z3="4.462715786562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354235244949e1" y3="6.399801969787e0" z3="4.998828445095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477291439076e1" y3="7.099398699091e0" z3="3.920654994003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721895170888e1" y3="4.271739529833e0" z3="3.930856936775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598378150556e1" y3="4.990420088249e0" z3="1.752689822592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597669755725e1" y3="6.389042935649e0" z3="2.577374704523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718945866603e1" y3="7.133091541670e0" z3="-2.821546951047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967765236942e1" y3="4.273642145033e0" z3="1.262841176523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843540032627e1" y3="4.938307580316e0" z3="1.456701340008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848575464418e1" y3="6.386094721349e0" z3="1.042928085869e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968949115211e1" y3="7.106319873026e0" z3="3.905601521128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.364866140666e-2" y3="8.490844613852e0" z3="4.189245497598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222227764706e0" y3="9.222566174784e0" z3="3.909942109891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224591384209e0" y3="1.065645538588e1" z3="2.628460670437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.055096638030e-2" y3="1.137932998860e1" z3="5.064404754853e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456097493501e0" y3="8.477465421111e0" z3="2.220374849632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.202030858719e0" y3="9.167238618428e0" z3="2.437177510650e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.217450053898e0" y3="1.063908850673e1" z3="-2.155165428449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489275503512e0" y3="1.136085356700e1" z3="-4.064208901972e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897412836984e0" y3="8.453932204580e0" z3="-3.655036972539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629699295982e0" y3="9.201465823014e0" z3="-2.518330209867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685324855650e0" y3="1.065550022822e1" z3="-6.222081626443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914456416302e0" y3="1.134106092331e1" z3="6.027714065408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414582038733e0" y3="8.468901561896e0" z3="-2.435750711042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156812516743e0" y3="9.227723767437e0" z3="-4.282194511771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152555582422e0" y3="1.064856669815e1" z3="-5.568267725877e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361739513916e0" y3="1.131775595846e1" z3="1.186670019341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838880107243e0" y3="8.448672863286e0" z3="-1.509706919935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621444213416e0" y3="9.221058439474e0" z3="2.118596143374e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612290351180e0" y3="1.059367309099e1" z3="8.074200516701e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857565940538e0" y3="1.131246210152e1" z3="1.135828861246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232483029634e1" y3="8.454075911501e0" z3="6.229832090766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111459228282e1" y3="9.188972714286e0" z3="-2.961954196144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108444512007e1" y3="1.064267384137e1" z3="-5.976181579039e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228768465503e1" y3="1.134600204242e1" z3="1.756484751580e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479802857562e1" y3="8.500229900552e0" z3="1.504231985082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356411240310e1" y3="9.126614455052e0" z3="-2.225240206615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354510064377e1" y3="1.068482436747e1" z3="-2.949731540870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477998229799e1" y3="1.138180988673e1" z3="-1.472193495775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721740118464e1" y3="8.561702173325e0" z3="2.370137431130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598862150832e1" y3="9.242520887905e0" z3="1.380734343637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599386139791e1" y3="1.066932675353e1" z3="4.501414793519e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723047110813e1" y3="1.134351017963e1" z3="1.417914014517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966579774336e1" y3="8.513638316334e0" z3="4.056888944250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072418895e1" y3="9.233843015016e0" z3="3.340391555029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843316622734e1" y3="1.065934583786e1" z3="3.173319276064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967711967048e1" y3="1.136714001973e1" z3="3.077625910645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.519110635232e-3" y3="1.276103397777e1" z3="-2.171323872128e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203047870247e0" y3="1.350437174043e1" z3="1.566759450460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225918286322e0" y3="1.491288112702e1" z3="9.304209962954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.149581195747e-2" y3="1.565098440657e1" z3="-2.856276227584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.491874723694e0" y3="1.275661483849e1" z3="2.364206601633e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252851520278e0" y3="1.345612494578e1" z3="-2.990675129117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.274490620792e0" y3="1.493601862488e1" z3="-3.373100361729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486729645350e0" y3="1.563301228389e1" z3="1.017034690156e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912158275918e0" y3="1.275298596225e1" z3="2.337460063838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689974501838e0" y3="1.346876910879e1" z3="1.741296863280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681713840627e0" y3="1.490603508987e1" z3="2.321236054253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.911792199263e0" y3="1.560491053411e1" z3="3.369816311876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371279839714e0" y3="1.273891543144e1" z3="2.871247216665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.146691007608e0" y3="1.345648627248e1" z3="3.268397092947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149745472758e0" y3="1.487588781005e1" z3="3.396154370746e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378497926804e0" y3="1.555115420920e1" z3="2.436165813551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846483322936e0" y3="1.272263717250e1" z3="2.099730532199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599185270591e0" y3="1.344194295172e1" z3="2.668928330958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581914575675e0" y3="1.484656041283e1" z3="2.050434541985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807265076041e0" y3="1.558012927129e1" z3="-1.424519187349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229547033440e1" y3="1.273867159061e1" z3="2.296110167640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106591951864e1" y3="1.341308361344e1" z3="2.145848750853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109118067499e1" y3="1.483485107973e1" z3="-9.037056275810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233305210336e1" y3="1.556707993093e1" z3="6.934559265509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473382802370e1" y3="1.278114035992e1" z3="1.485521265721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352947020911e1" y3="1.346746812090e1" z3="2.404639096184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411499432e1" y3="1.490360027536e1" z3="2.257187937323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477201902339e1" y3="1.563673713069e1" z3="3.001921500895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726137924672e1" y3="1.278559325378e1" z3="-6.076972952535e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597137851090e1" y3="1.353475073963e1" z3="-2.604414405397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599796477897e1" y3="1.494986605575e1" z3="3.203754402895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721988009786e1" y3="1.563167553583e1" z3="3.957903350896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968702973338e1" y3="1.279177606688e1" z3="2.850288691686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848172185914e1" y3="1.351291673447e1" z3="2.628871859311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846412163795e1" y3="1.491036167994e1" z3="3.480308618405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969276426269e1" y3="1.562161920591e1" z3="3.042666957188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.121746427337e-4" y3="1.711167571042e1" z3="-5.554156241932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232818285407e0" y3="1.778137171137e1" z3="3.367458161545e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.219672295670e0" y3="1.919330082378e1" z3="3.314277930342e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.894816153655e-2" y3="1.988526729354e1" z3="2.395273876363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471544893695e0" y3="1.703376981120e1" z3="2.770052855628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266667462376e0" y3="1.778028753847e1" z3="2.147154300523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.263043755460e0" y3="1.916510982541e1" z3="2.845705370879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.504301320189e0" y3="1.987734420673e1" z3="2.709120592557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901529778022e0" y3="1.700966198709e1" z3="3.300891510506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703987630960e0" y3="1.773766826904e1" z3="3.882327530738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.717109777660e0" y3="1.916681440345e1" z3="3.233625445859e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944452349144e0" y3="1.988311567383e1" z3="1.987803560102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399019171953e0" y3="1.698237321094e1" z3="-7.740646914761e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119953087816e0" y3="1.773422755856e1" z3="-2.158498591869e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161446801575e0" y3="1.918073372729e1" z3="1.719680164481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382635027769e0" y3="1.985651697325e1" z3="1.147138194042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846538738205e0" y3="1.703484810329e1" z3="6.431678529305e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639101479225e0" y3="1.773664322975e1" z3="1.056688676148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628535745708e0" y3="1.913501323513e1" z3="1.336873235864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859372947386e0" y3="1.983702353185e1" z3="1.775028913357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229761608163e1" y3="1.699155038856e1" z3="-2.283659020543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105728201839e1" y3="1.772185691291e1" z3="2.918299658788e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108074263712e1" y3="1.912453053706e1" z3="1.443070939846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231283325997e1" y3="1.985132723385e1" z3="1.543734055468e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479238757751e1" y3="1.703408634173e1" z3="2.254999727280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358080346023e1" y3="1.774616909041e1" z3="-1.567324472186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354401076439e1" y3="1.918421546916e1" z3="6.870980749289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475449092773e1" y3="1.988117540649e1" z3="3.165570127378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722506648428e1" y3="1.705066116673e1" z3="4.308619134406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599931422095e1" y3="1.775227025185e1" z3="3.085118381667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600445926659e1" y3="1.916612480327e1" z3="1.002502224584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721593174785e1" y3="1.984387995157e1" z3="3.211409956740e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968584890285e1" y3="1.706041370883e1" z3="3.857519619469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845166318006e1" y3="1.776765508877e1" z3="4.270029585064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844487192332e1" y3="1.917543182461e1" z3="2.629775824897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967131282624e1" y3="1.989769894508e1" z3="2.094945918629e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.350554868273e-1" y3="1.654847187407e1" z3="-1.416499466157e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.679984199252e0" y3="1.731102033912e1" z3="-1.296843578623e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300671066389e1" y3="1.735908760736e1" z3="-1.447847155683e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.364302690988e0" y3="1.417496215699e1" z3="-1.572214065797e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042864573686e1" y3="1.514316111292e1" z3="-1.380553777901e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663526112349e1" y3="1.324097675495e1" z3="-1.295956040031e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.146094780599e0" y3="9.743520945621e0" z3="-1.352167426265e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906413132424e0" y3="8.823245667131e0" z3="-1.595502319460e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355248786192e1" y3="9.859399107242e0" z3="-1.470680135139e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.091365737563e0" y3="8.700292871465e0" z3="-1.547709281995e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044167238377e1" y3="8.683182139517e0" z3="-1.477352213582e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789125072921e1" y3="6.796781802737e0" z3="-1.258629453546e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774464842576e0" y3="2.636246645601e0" z3="-1.595183355328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.538546985278e0" y3="2.644095266116e0" z3="-1.533715616123e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394312716099e1" y3="2.618534419681e0" z3="-1.383358067608e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278705397040e0" y3="1.468425139775e0" z3="-1.470692601735e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779548844125e0" y3="1.521211270700e0" z3="-1.375081311737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656781280104e1" y3="2.575736065553e-1" z3="-1.638921776618e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0109,-.0088,.011;-1.1901,.6989,-.1286;-1.154,2.1452,-.3824;.0329,2.8952,.016;2.5164,.0012,.0443;1.2693,.683,-.2571;1.2758,2.1983,-.2007;2.5159,2.8734,.1078;4.9519,.0212,.012;3.7115,.7253,-.0481;3.6883,2.1487,-.0519;4.9116,2.8966,-.2394;7.3797,-.011,-.0341;6.1841,.6914,-.1372;6.2182,2.1451,-.3647;7.4034,2.8765,.0497;9.8823,-.0138,.1467;8.6532,.6865,-.2009;8.6629,2.1908,-.0654;9.8668,2.8572,.3906;12.3049,-.0055,.2366;11.0674,.7046,.247;11.0673,2.1433,.3649;12.2774,2.8662,.3763;14.7181,.0202,-.0574;13.5168,.6989,.0981;13.4698,2.1533,-.0799;14.7404,2.9073,-.169;17.2406,-.0248,-.3847;15.9343,.7422,-.4308;15.9919,2.1723,-.1754;17.1917,2.8408,-.1073;19.6936,.0289,-.033;18.4664,.7433,-.1899;18.4247,2.1206,-.1915;19.6586,2.8851,-.3204;.0157,4.2442,.3072;-1.2348,4.9552,.3521;-1.2288,6.3804,.5339;.0013,7.0914,.5734;2.4962,4.2745,.3381;1.2565,4.9761,.4478;1.245,6.3739,.5412;2.477,7.1109,.4171;4.9364,4.2863,.1856;3.7205,4.9776,.3666;3.7297,6.4008,.3432;4.9267,7.0706,.0994;7.3877,4.2401,.2788;6.1504,4.9617,.2612;6.1641,6.3837,.1998;7.3891,7.0521,.111;9.8465,4.2584,.5595;8.6135,4.9569,.4618;8.6092,6.3631,.3372;9.8493,7.0536,.2915;12.2979,4.2598,.5185;11.0757,4.9732,.6278;11.0573,6.3942,.5053;12.3048,7.1208,.4219;14.7521,4.3098,.2206;13.5445,4.9881,.4463;13.5424,6.3998,.4999;14.7729,7.0994,.3921;17.219,4.2717,.0393;15.9838,4.9904,.1753;15.9767,6.389,.2577;17.1895,7.1331,-.0282;19.6777,4.2736,.1263;18.4354,4.9383,.1457;18.4858,6.3861,.0104;19.6895,7.1063,.3906;-.0236,8.4908,.4189;-1.2222,9.2226,.391;-1.2246,10.6565,.2628;-.0206,11.3793,.0506;2.4561,8.4775,.222;1.202,9.1672,.0244;1.2175,10.6391,-.2155;2.4893,11.3609,-.0406;4.8974,8.4539,-.3655;3.6297,9.2015,-.2518;3.6853,10.6555,-.0622;4.9145,11.3411,.0603;7.4146,8.4689,-.2436;6.1568,9.2277,-.4282;6.1526,10.6486,-.0557;7.3617,11.3178,.1187;9.8389,8.4487,-.151;8.6214,9.2211,.0212;8.6123,10.5937,.0807;9.8576,11.3125,.1136;12.3248,8.4541,.0623;11.1146,9.189,-.2962;11.0844,10.6427,-.0598;12.2877,11.346,.0176;14.798,8.5002,.1504;13.5641,9.1266,-.2225;13.5451,10.6848,-.295;14.78,11.3818,-.0147;17.2174,8.5617,.237;15.9886,9.2425,.1381;15.9939,10.6693,.045;17.2305,11.3435,.1418;19.6658,8.5136,.4057;18.4307,9.2338,.334;18.4332,10.6593,.3173;19.6771,11.3671,.3078;-.0085,12.761,-.0217;-1.203,13.5044,.1567;-1.2259,14.9129,.093;-.0215,15.651,-.2856;2.4919,12.7566,.0236;1.2529,13.4561,-.2991;1.2745,14.936,-.3373;2.4867,15.633,.1017;4.9122,12.753,.2337;3.69,13.4688,.1741;3.6817,14.906,.2321;4.9118,15.6049,.337;7.3713,12.7389,.2871;6.1467,13.4565,.3268;6.1497,14.8759,.3396;7.3785,15.5512,.2436;9.8465,12.7226,.21;8.5992,13.4419,.2669;8.5819,14.8466,.205;9.8073,15.5801,-.1425;12.2955,12.7387,.2296;11.0659,13.4131,.2146;11.0912,14.8349,-.0904;12.3331,15.5671,.0693;14.7338,12.7811,.1486;13.5295,13.4675,.2405;13.5241,14.9036,.2257;14.772,15.6367,.3002;17.2614,12.7856,-.0608;15.9714,13.5348,-.026;15.998,14.9499,.3204;17.2199,15.6317,.3958;19.687,12.7918,.285;18.4817,13.5129,.2629;18.4641,14.9104,.348;19.6928,15.6216,.3043;.0001,17.1117,-.0555;-1.2328,17.7814,.3367;-1.2197,19.1933,.3314;.0189,19.8853,.2395;2.4715,17.0338,.277;1.2667,17.7803,.2147;1.263,19.1651,.2846;2.5043,19.8773,.2709;4.9015,17.0097,.3301;3.704,17.7377,.3882;3.7171,19.1668,.3234;4.9445,19.8831,.1988;7.399,16.9824,-.0774;6.12,17.7342,-.0022;6.1614,19.1807,.172;7.3826,19.8565,.1147;9.8465,17.0348,.0643;8.6391,17.7366,.1057;8.6285,19.135,.1337;9.8594,19.837,.1775;12.2976,16.9916,-.2284;11.0573,17.7219,.0292;11.0807,19.1245,.1443;12.3128,19.8513,.1544;14.7924,17.0341,.2255;13.5808,17.7462,-.1567;13.544,19.1842,.0687;14.7545,19.8812,.0317;17.2251,17.0507,.4309;15.9993,17.7523,.3085;16.0045,19.1661,.1003;17.2159,19.8439,.0321;19.6858,17.0604,.3858;18.4517,17.7677,.427;18.4449,19.1754,.263;19.6713,19.8977,.2095;-.1351,16.5485,-1.4165;6.68,17.311,-1.2968;13.0067,17.3591,-1.4478;1.3643,14.175,-1.5722;10.4286,15.1432,-1.3806;16.6353,13.241,-1.296;1.1461,9.7435,-1.3522;6.9064,8.8232,-1.5955;13.5525,9.8594,-1.4707;4.0914,8.7003,-1.5477;10.4417,8.6832,-1.4774;17.8913,6.7968,-1.2586;-1.7745,2.6362,-1.5952;5.5385,2.6441,-1.5337;13.9431,2.6185,-1.3834;1.2787,1.4684,-1.4707;8.7795,1.5212,-1.3751;16.5678,.2576,-1.6389;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.2471768</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35843.1341717</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1870446</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35865.2596327</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0331393</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.3102404</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.2183074</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35844.2315660</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1485247</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.7965804</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35845.0190430</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1046498</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.6086005</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35846.0539843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0690714</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.7916366</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35847.5361508</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0392365</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1125784</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.1509641</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0248669</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5196390</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6366681</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0251660</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5387451</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6349468</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279302</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5920349</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6565139</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285567</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="11">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6161205</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6365262</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0294713</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="12">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6187596</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6262786</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0297253</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="13">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6309481</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6330389</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0293507</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="14">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6386383</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6410446</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291389</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.641291</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.047251199557e-2 -1.427517396711e-2 8.270849359292e-3 8.835667792159e-3 -1.768222351998e-2 -6.023750648404e-3 -4.697810425401e-2 1.805006710856e-2 -1.233465231168e-2 2.826790855222e-2 -1.785755078219e-2 -8.480600117247e-3 -4.123640901769e-3 7.588803605557e-3 -1.406520686043e-2 1.274940620666e-2 -4.096451626919e-2 1.144047394728e-3 1.909147404510e-2 9.108248420863e-3 6.037863000666e-4 2.087580089458e-2 5.925967810974e-3 -4.255085799702e-3 1.821272236607e-2 -1.548914817601e-2 1.545371505999e-2 -4.101192463209e-2 -6.423412132984e-3 1.309031968468e-2 -1.229436514691e-2 -2.348115725359e-2 -1.347689004278e-2 -2.506060864104e-3 -3.495270075900e-3 1.919426032297e-3 -9.743463407911e-3 -8.612153415666e-3 -8.205359849203e-3 3.066248343989e-3 3.725616319889e-2 1.279195995497e-2 -5.490864012725e-3 2.142609191901e-2 1.276774081608e-2 6.823811769620e-3 7.815339008931e-3 -4.390108210935e-3 -4.169140807137e-2 -1.034429418978e-2 
-1.360071172692e-2 -3.489793901980e-3 1.245104945022e-2 8.508501822568e-3 -7.856923805330e-3 1.595671188679e-2 5.122826807915e-3 3.318484032135e-3 5.348715075712e-3 3.617750758267e-3 -6.698493179898e-3 -3.470184231295e-3 2.182792953418e-2 4.616896584473e-2 1.725109796968e-2 -3.830724978582e-3 9.993195037644e-3 -3.269255952519e-3 -4.218872302538e-5 2.469750560577e-3 1.219085777975e-2 -1.875446460212e-3 8.246335670001e-3 -3.568208256137e-2 -1.520057883058e-2 -8.430980451798e-3 -2.936426698573e-2 -4.212446815402e-3 -2.386225025495e-2 -2.051846326931e-2 -5.314861536116e-5 2.656232071429e-2 -5.649671483678e-3 -4.080481934126e-3 3.393697296614e-2 -5.436031238082e-3 4.931716561482e-3 -1.492676870644e-2 4.480954221141e-4 -1.617102637387e-2 -5.043042383044e-3 2.104238822391e-2 -3.340579774614e-2 -4.296846033590e-3 -1.871291223464e-2 6.613853359394e-3 -2.056074119085e-2 1.692638717667e-2 2.438424251974e-3 -2.364964621096e-3 -1.591815450835e-2 4.936979388736e-3 -9.543417323712e-3 -1.935534311559e-3 -1.007839492385e-2 
2.731357286166e-2 -1.837671565969e-3 -5.939037949811e-3 -2.810461704270e-2 3.134510882354e-2 1.076418993697e-2 -1.672232318614e-2 -2.318139523600e-2 -2.311772127709e-2 -2.253725351304e-3 8.769458558692e-3 -2.338629547130e-2 -1.388901495483e-2 7.808594692096e-3 1.709947454077e-3 -2.451510547790e-2 -2.036217107768e-2 2.903255678260e-2 -9.758335295275e-3 -1.363075640766e-3 -2.087651616109e-2 1.714110625486e-4 -1.589361285031e-3 -5.858799153059e-3 1.834033450014e-2 2.658350933875e-2 -2.373632487770e-2 -2.543541674503e-3 1.009453055214e-2 1.643885169779e-2 6.909163112296e-3 1.036818156169e-2 2.015427531304e-2 -7.191075717737e-3 -5.200749151377e-3 9.866529539508e-3 3.546828197290e-2 1.662452378168e-3 -2.125623318341e-3 3.329410705470e-3 -2.515271549748e-2 3.155922462897e-3 4.019842690081e-2 4.933855550508e-3 -1.167864230303e-2 -1.895926103365e-2 -1.154054361702e-3 -1.095784375575e-2 1.649801330556e-3 -1.846682719142e-3 -2.336570984261e-2 1.526832756515e-2 -4.832946816040e-3 5.818730666099e-3 -7.447931837431e-3 
-1.089409913684e-3 1.134066459966e-2 -1.252383674707e-2 1.674949763698e-2 5.451175630936e-3 -4.018776874131e-4 9.264184157509e-4 -2.235585564446e-3 -1.026624618198e-2 1.705449718268e-2 1.157190515450e-2 -4.150005215805e-2 -1.102664432132e-2 1.106479204818e-3 2.498312884153e-2 -9.448186884115e-3 -2.787069328367e-3 -1.145509933732e-2 -4.253808619003e-2 -6.598730353715e-3 2.087107989420e-2 -1.062197244896e-2 -2.337641219780e-3 -1.520486986974e-2 -2.764631607993e-2 4.091384182779e-3 1.619563018827e-2 -9.832333443296e-4 -6.372841068963e-3 4.242860115867e-3 1.363000682769e-2 -1.632319665694e-2 -2.720213330822e-3 1.927033183620e-2 2.153986724665e-2 1.707211584836e-2 1.189393256647e-2 2.808346007471e-2 2.158122433953e-2 1.561126693271e-2 1.197767910995e-2 -1.414732435542e-2 -7.232686577142e-4 9.995001942528e-3 3.461764163509e-2 -8.041118544847e-3 -1.151012748175e-2 7.107447660625e-3 -9.309536002568e-3 -6.859306456302e-3 -7.394952905527e-5 2.620033140322e-2 -2.179011159056e-2 2.682428457318e-3 -1.551177368026e-3 
-2.177188551183e-3 -1.430485335669e-3 2.703907634163e-2 -4.683931689606e-3 -1.216897567670e-2 -1.224561311526e-2 8.961395063338e-4 1.870706644307e-3 3.442904389549e-3 3.531209492487e-2 5.726667428104e-4 -6.067749754316e-3 1.721038934689e-2 -1.710567208755e-3 -2.703567768966e-2 -1.713747259622e-2 -1.256446455665e-2 -7.753456222410e-3 -4.419813330259e-3 -2.377182691645e-2 -1.787066574012e-2 -6.517049475751e-3 1.400840633334e-3 -3.429720627856e-2 -7.412277803722e-3 -6.948041080239e-3 -7.124957212543e-3 -2.113414290346e-4 -5.451076461741e-3 7.870085021873e-3 -2.558544670394e-2 2.864336654279e-2 3.490080838557e-2 8.827005904823e-3 -8.621639737947e-5 -4.285666641214e-2 2.224113842223e-2 1.436535148700e-2 -2.893460353595e-2 -2.576531691540e-2 -4.798685448588e-4 -4.843585564172e-3 6.176389793388e-4 -2.579103173771e-2 1.296184657327e-2 -2.184487482149e-2 -2.580395119662e-2 1.813682438557e-2 -2.657489671086e-3 -6.228691574934e-3 7.605602679659e-3 4.972581884391e-3 -2.545326785019e-2 -8.239546118363e-3 
-1.141916312133e-2 3.206048157459e-2 1.652962390142e-2 3.820534016902e-3 2.273733128814e-4 -6.580062851514e-3 -1.498824095051e-2 -6.461934614139e-3 5.437587910084e-2 2.240371002577e-3 1.893290068870e-2 -4.776726056512e-3 2.439028804047e-2 -7.992369269471e-3 4.158091488349e-3 7.676578388341e-3 -2.271985553719e-2 -4.163063506779e-3 -3.022368255254e-3 -1.012975626004e-2 1.816971225217e-2 -2.982885853953e-3 3.911389782548e-3 -1.698255175421e-3 -1.631826351963e-2 3.051842845173e-3 3.100876704395e-3 -5.800809393186e-3 2.912411717053e-2 1.553625372318e-2 2.083806831403e-2 -3.995695305235e-2 6.430035525381e-3 -1.532744801815e-2 3.597635789443e-2 -5.229352024958e-2 -7.491695301371e-3 -2.614039252312e-2 -1.314381676328e-3 6.456405537379e-4 7.441573556065e-3 2.900750996827e-2 2.239062839289e-2 1.399541005332e-2 8.985146529067e-3 1.882792292630e-2 -9.490470666383e-3 -2.586262608988e-3 2.614917179136e-2 -8.144826260706e-3 -3.764772173577e-4 2.487338900414e-2 -9.460542762825e-3 1.767517302766e-3 1.327280395110e-3 
2.232326761152e-2 9.175222201753e-3 -3.105453934121e-3 6.658590745149e-3 -1.865246676881e-2 -1.327274324509e-3 9.850678916102e-3 4.670830275417e-5 1.884242272404e-4 1.118679231886e-2 6.287115016915e-4 -9.534102127401e-3 6.030839778486e-2 1.418361390993e-2 2.160140505916e-2 -1.416267223566e-2 1.004127650813e-2 9.760573123856e-3 -2.013257507399e-2 -3.676282680104e-2 2.515145510213e-3 -9.436497989539e-3 3.074773306499e-2 -5.300034435301e-3 -2.529390073232e-3 -1.101397633863e-2 7.948581286941e-3 -3.012786098727e-2 -2.316958369448e-2 -5.187499987965e-3 -1.310081839325e-2 1.041108864262e-2 -6.833055570859e-3 2.102138767843e-2 2.526016863748e-2 -1.771691643750e-2 -1.932567705781e-2 -9.353012223890e-3 -2.132306501021e-2 1.793506298512e-2 -1.305417280074e-2 -1.536387681599e-2 4.865382254728e-3 -1.747325087369e-2 7.865840073564e-3 2.192329797099e-2 6.591133669998e-3 -2.154493519006e-2 5.248506409727e-2 7.817601847115e-3 -2.761823255728e-2 1.534071973075e-3 -1.339402203830e-3 -4.332439185656e-3 5.733527816523e-3 
2.335004528502e-2 4.465885858755e-3 -2.614060768668e-4 -1.299123970847e-2 9.767167358170e-3 1.178408929149e-2 -9.370219056044e-3 2.049552073167e-3 -3.902262148251e-2 1.918491963480e-2 -3.151794034862e-2 3.057859066813e-2 1.963281247579e-2 -1.017445535511e-2 -2.913736628018e-2 2.600193126518e-2 -4.536136030446e-3 -1.763006731130e-2 -2.881640664808e-2 7.046438443578e-3 6.127953924925e-3 2.848205163129e-2 2.521893386732e-2 2.540418388880e-2 -7.820378851519e-3 1.824274771368e-2 7.333450254971e-3 1.774615670542e-2 1.204179488352e-3 9.512527910287e-3 7.826889046010e-3 1.151116674210e-2 1.507201009845e-2 -2.903166378608e-2 -7.158038599980e-3 -8.943535488838e-3 1.053865250516e-3 -9.340749632402e-3 -1.279208272933e-3 2.945801935906e-5 2.259448092684e-3 -1.527975972570e-2 1.005010367854e-2 7.654426997735e-3 -2.388830587280e-2 1.330901584736e-2 -5.404985154711e-3 2.402759349025e-3 -1.651811682966e-2 -1.413121478676e-2 -1.981846510463e-2 -1.217626043654e-3 1.151780923914e-2 -2.401351247615e-2 -1.654053186491e-2 
6.057486413629e-3 2.258227061526e-3 -8.148970952482e-3 1.002100809451e-2 8.750586378699e-3 1.123114133184e-2 -4.655845595502e-4 2.937057120532e-2 1.124257753974e-2 -6.440071960262e-3 4.626197216488e-2 -4.594443221038e-3 -1.616294480724e-2 2.541894500637e-3 -9.498585912521e-4 -1.161047766698e-2 -7.968356925802e-3 2.520667579369e-2 6.433325127366e-3 -1.855525051358e-2 1.345410553257e-2 -1.053454221053e-2 2.350490279804e-3 -2.039403192945e-2 -1.291259438595e-2 -9.323482412154e-3 1.818131524840e-4 -8.879953857496e-3 1.389135377020e-2 -1.804781328311e-2 -9.109808788051e-3 -9.197894160574e-3 1.875865415092e-2 1.721496893320e-2 -1.820720771337e-2 -5.008927615168e-3 3.188294279055e-2 -1.717649549902e-2 -1.911023590274e-2 1.028190110855e-2 7.904989765424e-3 -5.837841956343e-3 -1.657693261035e-3 -7.860039990766e-3 6.417324498608e-3 3.169030713202e-3 -2.288541529989e-2 -1.881911244506e-2 3.536341994707e-3 2.334724578824e-2 2.360705703125e-2 2.471253672400e-2 6.381636580263e-3 -9.097508614685e-3 5.852768508357e-3 
-8.577216523114e-3 -7.958315609051e-3 2.114433008132e-2 -9.190820819694e-3 5.616420571767e-3 -2.199053708097e-2 2.048167742423e-2 3.159693411945e-2 1.989292061522e-3 1.929395383103e-3 3.266250350527e-3 1.887914123650e-2 1.073675261408e-2 4.902899010631e-2 2.763671004102e-2 -2.941289541700e-5 -4.418309379086e-3 -9.155687775354e-4 1.865522130767e-2 5.578292518501e-3 -1.413266306541e-2 -2.792486468574e-2 -7.339121543853e-3 -3.851202932087e-3 3.252412064005e-2 3.259114898665e-2 -1.346086956150e-2 -1.597225015585e-2 -1.297785153901e-2 1.863200045701e-2 -4.034729729300e-3 7.165112484566e-3 -9.722112370268e-3 -1.501958994846e-2 -1.402282170553e-2 1.597102966526e-2 -1.155746701876e-2 3.969212926471e-3 1.815159005416e-2 -6.715723278178e-3 -3.683953765019e-3 -1.060237809136e-3 1.720595553638e-2 1.907651422069e-2 -6.849951455311e-3 -2.754071508063e-2 -1.720857233165e-2 1.073847093455e-2 -9.061753366847e-3 -1.133065510553e-2 3.227700207379e-3 6.488362239770e-3 -3.127133197927e-3 2.144751390374e-2 5.013256272772e-3 
2.260273760946e-2 -9.192910783882e-3 3.201677691096e-3 1.008848164714e-2 1.691388964248e-2 -7.254542106604e-3 9.199155006518e-3 3.043901331208e-3 -1.294548463918e-2 -2.970816637858e-3 -3.445086370636e-3 -1.635126000539e-2 -1.309248597183e-2 -5.055033304870e-3 -1.452525564897e-2 2.454681017870e-2 -3.838484989397e-3 -6.764443070144e-3 2.343502191847e-4 2.214647769959e-2 -1.391658235354e-3 4.989376534234e-3 -8.775919039030e-3 3.770523265003e-2 2.870268980616e-3 -1.335342450007e-2 -7.598057556230e-3 8.637834417123e-3 -3.750356561926e-2 3.520553410873e-3 -4.629612697534e-3 1.098137869991e-2 -1.520864938475e-2 2.502496241210e-2 2.198227354782e-2 2.344223747841e-2 -1.970392446337e-3 -3.091604429352e-2 -1.624372659667e-2 2.134468566981e-2 -1.808467823696e-2 1.109220387489e-2 -9.635507866163e-3 -2.556662828672e-3 -2.244170725288e-2 4.133976439044e-3 2.544068038872e-3 -1.270848551112e-2 3.378619124762e-3 4.766629484783e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.047979504491e-2 1.316768678155e-1 -2.176008966888e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.030839778486e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.674371105187e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.030839778486e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015965015477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956593551941e-1 5.085395975723e-1 4.660457518579e-1 7.503126702930e-1 4.558052770331e-1 4.991876310764e-1 1.891612980734e-1 4.875315060226e-1 4.886939013968e-2 3.144084507764e-2 6.755973617291e-3 3.116033156905e-2 4.549538795020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022606507463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027283864987e-1 5.037011623246e-1 4.682665699219e-1 7.632754647320e-1 4.579635381875e-1 4.730155351317e-1 1.834048020863e-1 5.077650310961e-1 4.625705470907e-2 2.656288918757e-2 5.724756984558e-3 3.506573640260e-2 4.887558020053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988678132628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899460482610e-1 5.857530573463e-1 3.923264930920e-1 5.797711242720e-1 4.013310493315e-1 5.360401583888e-1 3.054868723884e-1 5.091328160185e-1 4.957851111900e-2 6.441824773799e-2 6.198020693035e-2 5.671151417324e-2 5.620203356879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033481951770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.153643260360e-1 4.990264540866e-1 4.699691758033e-1 7.513396731164e-1 4.930196684028e-1 4.936071915643e-1 1.961732604725e-1 4.557420195713e-1 4.797787314369e-2 2.829272478173e-2 1.254591284800e-2 2.583015048422e-2 4.459352145908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012794568309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955679320804e-1 5.086012361286e-1 4.557605932057e-1 7.568678997573e-1 4.585814064399e-1 5.010273960742e-1 1.890268418512e-1 4.868766910483e-1 4.756481698231e-2 3.040782754930e-2 6.652985025156e-3 2.943030302904e-2 4.642863913798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996842957743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.001854520505e-1 5.811438999887e-1 4.039310265322e-1 5.924666193696e-1 3.973428088782e-1 4.876185907164e-1 2.934835699115e-1 5.557431739537e-1 5.635139800296e-2 5.566981963607e-2 6.056135008912e-2 6.273812669408e-2 4.960712191980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984021379192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969439264786e-1 5.839057226408e-1 3.970493807731e-1 5.830247839173e-1 3.881626668717e-1 4.997130271112e-1 2.884348969769e-1 5.640715814137e-1 5.349170267850e-2 5.025761418991e-2 6.453497433638e-2 6.426231324867e-2 5.016878855547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017324375373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909357790908e-1 5.101406289717e-1 4.582862884287e-1 7.591121840823e-1 4.595095672124e-1 4.963126793266e-1 1.919335238366e-1 4.871886441749e-1 4.758057325770e-2 3.150533787186e-2 7.072029734807e-3 3.077214730663e-2 4.697499207793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989351508897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798192506288e-1 5.178454522798e-1 4.565251638801e-1 7.507076878433e-1 4.326509237364e-1 4.963279065236e-1 1.815214439631e-1 5.114466683208e-1 4.711019663411e-2 3.062363574025e-2 3.838813223864e-3 3.424382466677e-2 4.669054145580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998785889813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760616645379e-1 5.203080110931e-1 4.439230855330e-1 7.529281074977e-1 4.534849551650e-1 5.031050140399e-1 1.796526833501e-1 5.015438367079e-1 4.663139964380e-2 3.501210072973e-2 3.445170524154e-3 3.421719021235e-2 4.847267077877e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009028170620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955023071021e-1 5.096783473011e-1 4.288334922344e-1 7.472971906958e-1 4.724478357786e-1 5.155319558731e-1 1.886168777233e-1 4.854095421758e-1 4.648790334345e-2 3.477311180872e-2 6.547616896858e-3 2.883226029489e-2 4.906972939136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974977020170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921900885425e-1 5.841160666973e-1 4.065864276175e-1 5.716843664670e-1 3.819317863367e-1 5.394802236237e-1 2.983984354027e-1 5.221654257267e-1 4.955369393666e-2 5.703292590622e-2 6.798445907891e-2 5.311053708909e-2 5.074258374521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019600466152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977175478209e-1 5.064931910878e-1 4.620728260709e-1 7.690417676714e-1 4.516212945311e-1 4.990840637693e-1 1.797025196269e-1 4.921261705392e-1 4.828525512703e-2 3.183386041315e-2 4.266399050362e-3 3.045448639149e-2 4.690108405301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019563924187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003014259745e-1 5.053165879474e-1 4.670037524616e-1 7.590845242297e-1 4.606015378553e-1 4.737873408525e-1 1.839679563845e-1 5.075344308843e-1 4.531337541151e-2 2.702257695094e-2 5.238286807166e-3 3.569399571968e-2 4.869813270808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996355680545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933869904776e-1 5.822516291667e-1 3.949031597392e-1 5.937633225088e-1 4.100661906276e-1 5.325785859365e-1 3.039491113051e-1 4.968639349009e-1 5.047700697109e-2 6.334849252471e-2 5.963944280262e-2 5.804996218296e-2 5.707785140091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033606059031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154653805169e-1 4.983119239651e-1 4.675666217213e-1 7.567362874728e-1 4.804097132176e-1 4.953765243506e-1 1.962982434011e-1 4.632113588660e-1 4.775859870382e-2 2.974891054562e-2 1.112344098073e-2 2.552558312280e-2 4.607347216655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013330412924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944123390356e-1 5.101999938119e-1 4.531416144948e-1 7.549092917918e-1 4.678910596678e-1 5.062014874807e-1 1.853077119222e-1 4.800617058185e-1 4.730695608892e-2 3.293751379511e-2 5.859718728987e-3 2.853817830676e-2 4.656284198066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992953449500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964083792450e-1 5.831695440083e-1 3.890605569363e-1 6.001299909076e-1 3.968888586703e-1 4.969777685786e-1 2.922652300898e-1 5.531519751629e-1 5.825850333115e-2 5.881536954940e-2 5.664032588502e-2 6.079968247337e-2 5.038726466193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979042594572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961354969886e-1 5.844616983510e-1 4.081225183392e-1 5.645295955133e-1 3.922868009332e-1 4.986573671942e-1 2.962965820220e-1 5.585358818301e-1 5.119435512285e-2 4.664047640627e-2 6.898185201242e-2 6.457295588344e-2 4.862701397582e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012967100736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902471930953e-1 5.113679895362e-1 4.620174173477e-1 7.477538308547e-1 4.668990530847e-1 4.972235204974e-1 1.974995316236e-1 4.783149966654e-1 4.772061610237e-2 3.060020299895e-2 8.366830839120e-3 2.921924623406e-2 4.573667185634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997308015497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794476745090e-1 5.181487653035e-1 4.479569707739e-1 7.608191196215e-1 4.449128453559e-1 5.058170211776e-1 1.742641292342e-1 5.020182267468e-1 4.793678765280e-2 3.245635640533e-2 2.080413297043e-3 3.462006112832e-2 4.682964429154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999832698947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823821189899e-1 5.164872951730e-1 4.445502479705e-1 7.551087214696e-1 4.502383274260e-1 5.000148770365e-1 1.793196572417e-1 5.059791878926e-1 4.558830323657e-2 3.340628672785e-2 3.088127130665e-3 3.483502175833e-2 4.883452689369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994441501520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784239176624e-1 5.195128085994e-1 4.383872980755e-1 7.479236168574e-1 4.475611942318e-1 5.054307520681e-1 1.811262067913e-1 5.084032989651e-1 4.556153572784e-2 3.328530423406e-2 3.019606778422e-3 3.563346862095e-2 5.017249290756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015859507910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946049765636e-1 5.097195668851e-1 4.521116903101e-1 7.539935541663e-1 4.879148777637e-1 5.028231637352e-1 1.891620750266e-1 4.654574906891e-1 4.659463785384e-2 3.220626304004e-2 8.277965213568e-3 2.662947781364e-2 4.636376884954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011218495060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976470765519e-1 5.081194930841e-1 4.518755885836e-1 7.388610500758e-1 4.728685737278e-1 5.012797120183e-1 1.950760316662e-1 4.829486159485e-1 4.652092055176e-2 3.410271897281e-2 7.478841235440e-3 2.721521049735e-2 4.722466214634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024435745147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988900267374e-1 5.053853714314e-1 4.658554246854e-1 7.726920648081e-1 4.550121617210e-1 4.782203701670e-1 1.795107362808e-1 5.066675712247e-1 4.657362847717e-2 2.653801345350e-2 5.217349838114e-3 3.482813136102e-2 4.904489496100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985679354490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928839512311e-1 5.876452962223e-1 3.864274537323e-1 5.596292071095e-1 4.254679169237e-1 5.435951271961e-1 3.006979005850e-1 5.072567135315e-1 4.702541093768e-2 6.393541604373e-2 6.846902507222e-2 4.997616570282e-2 5.266977020207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974483093774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880681979923e-1 5.896319518519e-1 4.004426523009e-1 5.942699446087e-1 3.655016770107e-1 5.421467161032e-1 2.846931803278e-1 5.299014772437e-1 5.241909129094e-2 5.416882950073e-2 5.435986103118e-2 6.587372543567e-2 5.300578907602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983347839678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987417098065e-1 5.802830638006e-1 4.040585752837e-1 5.854545609832e-1 3.989065395025e-1 5.338691896657e-1 2.960531408764e-1 5.079596626157e-1 5.008829609051e-2 5.722641835905e-2 6.442106918019e-2 5.458378949915e-2 5.170182401479e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991740772781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949010271069e-1 5.811292230128e-1 3.983224781291e-1 5.872440923679e-1 4.063878002241e-1 5.321121984319e-1 3.020100424827e-1 5.047594523905e-1 5.027706526428e-2 6.446676916231e-2 6.081444412376e-2 5.456596632187e-2 5.475021376246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033245252967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163295505137e-1 4.969844573912e-1 4.645600959966e-1 7.803033608948e-1 4.638335344476e-1 4.762770203527e-1 1.735883656351e-1 5.013785971377e-1 4.704096436146e-2 2.677363122903e-2 5.956882869625e-3 3.193065717944e-2 4.828813495822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999936635039e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763079761249e-1 5.175235307803e-1 4.475552949562e-1 7.540052902977e-1 4.460983234190e-1 4.973218822388e-1 1.831173343490e-1 5.090537195402e-1 4.635495920851e-2 3.395009917853e-2 2.590941422206e-3 3.780753821891e-2 4.824974530499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994403451205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792325894773e-1 5.174970198977e-1 4.573177712209e-1 7.466550646417e-1 4.371270742828e-1 4.941306218726e-1 1.854939154891e-1 5.107315809456e-1 4.692491304001e-2 3.204881355657e-2 4.342793308537e-3 3.597974880204e-2 4.692154466998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011994051846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936172905314e-1 5.095971679660e-1 4.408359642269e-1 7.561254359325e-1 4.707930813620e-1 5.152709698490e-1 1.846670163704e-1 4.777333604819e-1 4.959858581796e-2 3.497143229200e-2 5.344457208764e-3 2.768702069796e-2 4.575226910893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.010079339855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976022025660e-1 5.080234483910e-1 4.419726412707e-1 7.598390135321e-1 4.627108077302e-1 5.151870256120e-1 1.795772876964e-1 4.827766342607e-1 4.987135101132e-2 3.364000532711e-2 4.713253786059e-3 2.864839420147e-2 4.551727447018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973301446653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911089809292e-1 5.860929021186e-1 4.048171553780e-1 5.741985629168e-1 3.840314818190e-1 5.359996604491e-1 2.965493481077e-1 5.232905967856e-1 5.058423171264e-2 5.646686936721e-2 6.439209188288e-2 5.500611684455e-2 5.076344834203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995510375334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813500197711e-1 5.156615929031e-1 4.621624829588e-1 7.498745139988e-1 4.466606917002e-1 4.917790630250e-1 1.883679424213e-1 4.945783649482e-1 4.804090520067e-2 3.399148362181e-2 5.147012523903e-3 3.264033325893e-2 4.525596900256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997259353687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841298891725e-1 5.146751679949e-1 4.511361902457e-1 7.588575643293e-1 4.552471431694e-1 4.917350990892e-1 1.809405530668e-1 4.979919713052e-1 4.630018786345e-2 3.145383396093e-2 4.604532348534e-3 3.352591537923e-2 4.666130576161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000439911991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799582151936e-1 5.178470186332e-1 4.501816870516e-1 7.603119857321e-1 4.588614990187e-1 4.967999156493e-1 1.759827585240e-1 4.958420380724e-1 4.624658415063e-2 3.404508296633e-2 2.785524101972e-3 3.373656265165e-2 4.784104024497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996240806379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829493524373e-1 5.166383317640e-1 4.552612815821e-1 7.630981696751e-1 4.442199845821e-1 4.962152259410e-1 1.725487192419e-1 5.013807717967e-1 4.759557735494e-2 3.498584336330e-2 1.952743647929e-3 3.280609312106e-2 4.658871187194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000593189869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830064674150e-1 5.146830587770e-1 4.525037109826e-1 7.641771764568e-1 4.472112654939e-1 4.923470404045e-1 1.769704230232e-1 5.048002418672e-1 4.589946170504e-2 3.417326423229e-2 3.462943868719e-3 3.362542690312e-2 4.773270873976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998181349547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874535196849e-1 5.137050969359e-1 4.518742502019e-1 7.650953645023e-1 4.535133196062e-1 5.029575779682e-1 1.683155188548e-1 4.918034041579e-1 4.841810573821e-2 3.498223851488e-2 2.883264586397e-3 3.215519220872e-2 4.502449658672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000937631930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870451990464e-1 5.134568842903e-1 4.485289183196e-1 7.704654308221e-1 4.553244195041e-1 5.043465443019e-1 1.684569550073e-1 4.903524517960e-1 4.839214810401e-2 3.545736382135e-2 2.081559360916e-3 3.176741436528e-2 4.526234319078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991984089685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805677485624e-1 5.167897813660e-1 4.517271070198e-1 7.464376606507e-1 4.468470943913e-1 5.019657600493e-1 1.886411946335e-1 4.939654878881e-1 4.877873719926e-2 3.552896118590e-2 3.678512493896e-3 3.152277125881e-2 4.553327298595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013130442468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922601606315e-1 5.098604610093e-1 4.818861741859e-1 7.406555633407e-1 4.409477144377e-1 4.628950491224e-1 2.004003457682e-1 5.222442652273e-1 4.539377164601e-2 2.460535714413e-2 8.237640450199e-3 3.579212415794e-2 4.795181534662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999673251817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783652174794e-1 5.179396684137e-1 4.454594370097e-1 7.601880071779e-1 4.456790821062e-1 5.027036421633e-1 1.762338871273e-1 5.065634284713e-1 4.725358187338e-2 3.344015603968e-2 2.324045472985e-3 3.594614670022e-2 4.757695178166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993066778156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804246562064e-1 5.185792948226e-1 4.475823918568e-1 7.456787650091e-1 4.477712039505e-1 4.996128870094e-1 1.838368364677e-1 5.052077451302e-1 4.702521427693e-2 3.293575481123e-2 4.232108077393e-3 3.284005252609e-2 4.733986801144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014579163074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989564776941e-1 5.057458005334e-1 4.953271637555e-1 7.352689843179e-1 4.477599952703e-1 4.510090858118e-1 2.041587427419e-1 5.149915478405e-1 4.491827547689e-2 2.438843041521e-2 9.905133647581e-3 3.501464221639e-2 4.713488335209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994639813589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769120419660e-1 5.186405344695e-1 4.495792599587e-1 7.429043743427e-1 4.423780214189e-1 5.041317482986e-1 1.913548967078e-1 5.018858446436e-1 4.841106773818e-2 3.525300470319e-2 4.615098689658e-3 3.271999669232e-2 4.585392395952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992014181079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759996577138e-1 5.214902566284e-1 4.408773124512e-1 7.498722925397e-1 4.427245985481e-1 5.057306990758e-1 1.783551043162e-1 5.118603968371e-1 4.769950548089e-2 3.279870248372e-2 2.623715878672e-3 3.387166744897e-2 4.811027167645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998285652803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749967718390e-1 5.205127459739e-1 4.497331857398e-1 7.510018911180e-1 4.385052551788e-1 5.005826304856e-1 1.797301638958e-1 5.140143034455e-1 4.730151895086e-2 3.245894992388e-2 2.624760450955e-3 3.869493076815e-2 4.812854503298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024764650627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063722021847e-1 5.001651284007e-1 4.837346623794e-1 7.685878006763e-1 4.521864749112e-1 4.605585802318e-1 1.833826216112e-1 5.077527359387e-1 4.553658568377e-2 2.567252986459e-2 7.872773621912e-3 3.549967729524e-2 4.744287782780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996196416732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791587962744e-1 5.180664236171e-1 4.491888169630e-1 7.583747504993e-1 4.460949867616e-1 4.999605780848e-1 1.788407121008e-1 5.033545330403e-1 4.681128701584e-2 3.394897598915e-2 2.543944531376e-3 3.244585074500e-2 4.740676110971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995822316186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829509866066e-1 5.163537795725e-1 4.480710165382e-1 7.592696356657e-1 4.489435731185e-1 5.019805916010e-1 1.763939009865e-1 4.995730115452e-1 4.767628048893e-2 3.359703045910e-2 3.138334650683e-3 3.140186643403e-2 4.647230851880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003022498525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839582331119e-1 5.151115509396e-1 4.546750056799e-1 7.522807188157e-1 4.469503558309e-1 4.990717681794e-1 1.793065443340e-1 5.033460224318e-1 4.824523622425e-2 3.305373550513e-2 3.607169009125e-3 3.690055256005e-2 4.651560590258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021930991033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030459927460e-1 5.035211051301e-1 4.930999366479e-1 7.517241857599e-1 4.537361696222e-1 4.534032750997e-1 1.939245334468e-1 5.089619871200e-1 4.479288829806e-2 2.410484191427e-2 9.026617949224e-3 3.530678968785e-2 4.728266761052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995182646053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816411752612e-1 5.165385433827e-1 4.513954961966e-1 7.537461152378e-1 4.459023480779e-1 5.022704204091e-1 1.801895599499e-1 4.990294203394e-1 4.817430879136e-2 3.473684093639e-2 3.451756288186e-3 3.197737432209e-2 4.612928685975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995739458672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837757633584e-1 5.165594305517e-1 4.501097587300e-1 7.642382893532e-1 4.531453096564e-1 4.975242647099e-1 1.696354061091e-1 4.993782671958e-1 4.672307062200e-2 3.275114392726e-2 2.147497659916e-3 3.233717477248e-2 4.741408202527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992904678167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792850589722e-1 5.185993707089e-1 4.509582092302e-1 7.526704743788e-1 4.491480082208e-1 4.951112782379e-1 1.807583864289e-1 5.024828844882e-1 4.734510953757e-2 3.224217429467e-2 3.931172027535e-3 3.374023449832e-2 4.663231714295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996193247858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800190215561e-1 5.168624020066e-1 4.662758521373e-1 7.457663391953e-1 4.469155323794e-1 4.862178436880e-1 1.919621039891e-1 4.958736828714e-1 4.782050449336e-2 3.383605108070e-2 6.203690459215e-3 3.328677826193e-2 4.515344573956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011521083051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933526962301e-1 5.090945921776e-1 4.782899266938e-1 7.511234928097e-1 4.497762489101e-1 4.633680894764e-1 1.925223411145e-1 5.132976354567e-1 4.502267191461e-2 2.569482220577e-2 7.920613242912e-3 3.415864769111e-2 4.789930512743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996016900942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807247149066e-1 5.172766587005e-1 4.460417032999e-1 7.496026563975e-1 4.534161661213e-1 5.054646425728e-1 1.819764754993e-1 4.965375124306e-1 4.774364373686e-2 3.438800064028e-2 3.905105864297e-3 3.302252218196e-2 4.591709859045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997454197508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808045992736e-1 5.174173124013e-1 4.476964327004e-1 7.683800936047e-1 4.505200085741e-1 5.032550211848e-1 1.699082120052e-1 4.973278646165e-1 4.838826328461e-2 3.370010637332e-2 1.977869743884e-3 3.181061860872e-2 4.626779513699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001647681495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763274770338e-1 5.197202660460e-1 4.550694631677e-1 7.563416688796e-1 4.498138973213e-1 4.912372562143e-1 1.828082918982e-1 5.030382826047e-1 4.609227505236e-2 3.552020409959e-2 3.738255348029e-3 3.404506252026e-2 4.789528130881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003677023288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.844671436393e-1 5.147241580851e-1 4.531122862129e-1 7.572524996451e-1 4.547338005680e-1 4.923210812614e-1 1.791330426926e-1 5.011615129247e-1 4.621824435431e-2 3.291728950356e-2 3.861470190926e-3 3.629086825351e-2 4.748362595701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995057315617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776257887887e-1 5.186905393018e-1 4.452304561923e-1 7.505511656643e-1 4.391643368556e-1 5.071298667784e-1 1.817738047885e-1 5.074226912418e-1 4.821740405977e-2 3.407244575825e-2 3.005004675359e-3 3.549657220892e-2 4.667723930339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016824810133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973251775170e-1 5.076206019061e-1 4.393834625548e-1 7.612016652413e-1 4.709723970769e-1 5.127568266431e-1 1.847777493930e-1 4.805551802110e-1 4.834667330790e-2 3.423809361311e-2 5.423719197160e-3 2.700089034705e-2 4.722237312473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985688310205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.899114234088e-1 5.869715301733e-1 3.878051987685e-1 5.847522307323e-1 3.887108185670e-1 5.492551487304e-1 2.944253469150e-1 5.203523669232e-1 5.194049240745e-2 5.973692963949e-2 6.092683126175e-2 5.714877962243e-2 5.375121305561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018502946433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944121616721e-1 5.085627055975e-1 4.888730669302e-1 7.448432838109e-1 4.502282684473e-1 4.575245807133e-1 1.987304637383e-1 5.109938589762e-1 4.508784666492e-2 2.427027793915e-2 8.865324058369e-3 3.862282287196e-2 4.748828501316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013808545704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898375127562e-1 5.133860149284e-1 4.698496998709e-1 7.664489289396e-1 4.349664019262e-1 4.759472123805e-1 1.719946767987e-1 5.259391536749e-1 4.699802169380e-2 2.610373502468e-2 4.004599715271e-3 3.870910871219e-2 4.962347928273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977943104748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946131005194e-1 5.863592581625e-1 3.779217828806e-1 5.800735002698e-1 3.959703438009e-1 5.505601269821e-1 2.915929669620e-1 5.210247179079e-1 5.018579916457e-2 6.105252211717e-2 6.388104537470e-2 5.140670212279e-2 5.330123848387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016040389156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957735354837e-1 5.076991383261e-1 4.456397330291e-1 7.569755840702e-1 4.791982486680e-1 5.062632585061e-1 1.906569772721e-1 4.734964243613e-1 4.672080142324e-2 3.388018295550e-2 6.926389909261e-3 2.598127233085e-2 4.682884282012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011998425306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930738033886e-1 5.089515425382e-1 4.620661412687e-1 7.601159646513e-1 4.598413705607e-1 4.960977020201e-1 1.874748783207e-1 4.832381241872e-1 4.829743367409e-2 3.086365889293e-2 7.678423371986e-3 2.871652673602e-2 4.558285569548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995246288798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784959688336e-1 5.188490273208e-1 4.409865064256e-1 7.522190642192e-1 4.539316778300e-1 5.027550848977e-1 1.776140227232e-1 5.053120072279e-1 4.593475506654e-2 3.303466162823e-2 2.940557645755e-3 3.408532182993e-2 4.908763314913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995693795297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799140735026e-1 5.175380616183e-1 4.407163745719e-1 7.530537764181e-1 4.607145265878e-1 5.026732004355e-1 1.796361721078e-1 4.981260377939e-1 4.552389818502e-2 3.333091603219e-2 3.979901245578e-3 3.228523815356e-2 4.820161864474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014812204195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002021225895e-1 5.071030512965e-1 4.609088151185e-1 7.514401312167e-1 4.616012575952e-1 5.089613359089e-1 1.846465700090e-1 4.773986855102e-1 4.974181466257e-2 3.525090976475e-2 5.561931231320e-3 2.719165212174e-2 4.480392717036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039326318278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113267310249e-1 5.039336955770e-1 4.809439384000e-1 7.610617319990e-1 4.998846892361e-1 4.870715166427e-1 1.862334714831e-1 4.486538072759e-1 4.820276207987e-2 2.889955551835e-2 1.310217918752e-2 2.442250477764e-2 4.558973507563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975046389432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975589530561e-1 5.871166649536e-1 4.197012785376e-1 5.489286787577e-1 3.970569102858e-1 5.051057204995e-1 2.890560145858e-1 5.546019249106e-1 4.967930142679e-2 4.254687187673e-2 7.182119641997e-2 6.419846518668e-2 4.767440893497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996619618066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977080876923e-1 5.827649013029e-1 3.757445918204e-1 6.092809721975e-1 4.068168450734e-1 5.110534273287e-1 2.877316794899e-1 5.404612375333e-1 6.116175115513e-2 6.645369500988e-2 4.992253660921e-2 5.746566857155e-2 5.005422428137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023867687381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011421129432e-1 5.058764388154e-1 4.596785540998e-1 7.609295873896e-1 4.549644052709e-1 5.070244725180e-1 1.776986844323e-1 4.916824181821e-1 4.951652919019e-2 3.468833491653e-2 3.217753863538e-3 3.003406136412e-2 4.741433439505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991313116850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012058293376e-1 5.797440088849e-1 4.102167053519e-1 5.941613295264e-1 3.761798433766e-1 5.312118044748e-1 2.975014548362e-1 5.220911522399e-1 5.277535537077e-2 5.445170579351e-2 5.770934351143e-2 6.043194531431e-2 5.363263883191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980402990923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907732341748e-1 5.872624681067e-1 3.815729706424e-1 5.554597845196e-1 4.242599124957e-1 5.430475625763e-1 3.058979132158e-1 5.071686721202e-1 4.654747855838e-2 6.513349023116e-2 6.862032660768e-2 5.067370462130e-2 5.398547305300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019912156953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013054683139e-1 5.048551607514e-1 4.613171782024e-1 7.701106542986e-1 4.537982247200e-1 4.803176715147e-1 1.766678637446e-1 5.090257439113e-1 4.638159448745e-2 2.712239894858e-2 4.729399684008e-3 3.519231140688e-2 4.908848696875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994728979814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800157347448e-1 5.167135588924e-1 4.568203047347e-1 7.542776996388e-1 4.415383472143e-1 4.949365763781e-1 1.798667215247e-1 5.059622286323e-1 4.750224356327e-2 3.069237153521e-2 3.518885794375e-3 3.638742719174e-2 4.649687996982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976697963192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894215717006e-1 5.896844275016e-1 3.924168302836e-1 5.527378421923e-1 4.194992763100e-1 5.448254134861e-1 2.948261242969e-1 5.159524424072e-1 4.678593613315e-2 5.959487454241e-2 6.963078529799e-2 4.927404340945e-2 5.204839563078e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998714913979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.021020222223e-1 5.788312307977e-1 3.969488291376e-1 6.040211252295e-1 3.959874315422e-1 5.336527365215e-1 2.919205548638e-1 5.127159474193e-1 5.219310356233e-2 5.923149394876e-2 5.533441058184e-2 5.935096558643e-2 5.642506256566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019075457314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025763225605e-1 5.033486080358e-1 4.891391592497e-1 7.581720736531e-1 4.513945726738e-1 4.538544366495e-1 1.876950277806e-1 5.124456443319e-1 4.535718726837e-2 2.518470202283e-2 7.009391591732e-3 3.512289380182e-2 4.777543769391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995396063449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.852021635956e-1 5.154214156626e-1 4.525358211260e-1 7.526033631865e-1 4.495371933334e-1 4.946382346302e-1 1.793020647301e-1 5.034688002237e-1 4.666428301485e-2 3.168997108783e-2 3.821495962345e-3 3.356294780374e-2 4.694830909256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974746684003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.860047639108e-1 5.916464246358e-1 4.040514798139e-1 5.570292082531e-1 3.936820755555e-1 5.392391521260e-1 2.985994996032e-1 5.261765374918e-1 4.836878635644e-2 5.718003573769e-2 6.852790172161e-2 5.341853812407e-2 5.082228067292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027202456656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.023537494855e-1 5.079963903939e-1 4.327979247362e-1 7.730815550614e-1 5.058698935523e-1 5.207390122344e-1 1.729320300961e-1 4.514798890083e-1 4.899357322644e-2 3.225608813054e-2 9.143014337175e-3 2.315815644972e-2 4.640117994390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995432148268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782967463460e-1 5.177268331747e-1 4.559104525777e-1 7.463544476342e-1 4.398627258983e-1 5.065353333608e-1 1.853820733868e-1 4.988204868611e-1 4.987857164044e-2 3.604685772855e-2 2.987370000232e-3 3.233356929187e-2 4.529668036751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989934142147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782187450426e-1 5.186523499078e-1 4.485876073247e-1 7.517723899216e-1 4.434099481672e-1 5.032435859166e-1 1.776425897034e-1 5.051250991849e-1 4.755828875729e-2 3.300862025777e-2 3.107806817168e-3 3.317546021140e-2 4.643165093485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035214064202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190346772630e-1 4.965065886055e-1 4.786753855970e-1 7.450563792425e-1 4.849405902726e-1 4.834795353806e-1 2.049626505814e-1 4.632447612922e-1 4.770000068467e-2 2.577753597204e-2 1.390316592433e-2 2.756365206826e-2 4.436914131782e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985975301770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836814283716e-1 5.878105845405e-1 3.885925571461e-1 5.880349641792e-1 3.959118761241e-1 5.368519446551e-1 3.025601644247e-1 5.136263238229e-1 5.071026331435e-2 6.310745603092e-2 5.793016283268e-2 5.925589776749e-2 5.790167856009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021690109209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.046488923697e-1 5.034169760621e-1 4.719239925697e-1 7.629901328042e-1 4.588129863439e-1 4.699302147810e-1 1.824762006419e-1 5.055671942394e-1 4.589240757068e-2 2.681711237979e-2 5.479701775263e-3 3.505465611794e-2 4.867964155324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016999066275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990039418423e-1 5.053564196446e-1 4.677453969527e-1 7.536656655545e-1 4.475987468434e-1 4.920572085140e-1 1.934854084618e-1 4.960287619845e-1 4.790968998994e-2 3.051851237519e-2 6.414572988935e-3 3.141222459923e-2 4.580251652417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011285109931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921824937579e-1 5.094104574589e-1 4.608971861014e-1 7.515748105421e-1 4.500162974286e-1 4.933603708646e-1 1.970820810180e-1 4.933368763805e-1 4.789575788112e-2 3.053855045243e-2 7.822130527668e-3 3.114805511555e-2 4.602004240182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992426316068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995118405435e-1 5.792509184508e-1 4.070287138249e-1 5.800853602216e-1 3.991883513918e-1 4.728246055940e-1 3.025191131147e-1 5.645978576484e-1 5.280571064631e-2 4.803302466643e-2 6.853660469585e-2 6.681890362536e-2 5.122531164442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995700471376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.054357068983e-1 5.765945882822e-1 3.949052934600e-1 6.056572562352e-1 4.077476064844e-1 4.741888012021e-1 2.937370247826e-1 5.528066910346e-1 5.639211791695e-2 5.511182092574e-2 5.938864332239e-2 6.259944709836e-2 5.113547373268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008576311858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931723379547e-1 5.090799780011e-1 4.585278290946e-1 7.522797047077e-1 4.473214273354e-1 4.977346763689e-1 1.942015284396e-1 4.924164964008e-1 4.836347808913e-2 3.256168613261e-2 6.263268772772e-3 3.091610294111e-2 4.573779761931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014343895250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887200848368e-1 5.133586496728e-1 4.695350367396e-1 7.554717805609e-1 4.447225837542e-1 4.767831442498e-1 1.840900280520e-1 5.196027983005e-1 4.592845871001e-2 2.590065293852e-2 5.468589835492e-3 3.578061409800e-2 4.898147350164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998318073602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767202607988e-1 5.198696647102e-1 4.327039534349e-1 7.552286642391e-1 4.493447115753e-1 5.109422961913e-1 1.801729478092e-1 5.057783803365e-1 4.717798999464e-2 3.396464058227e-2 2.987981035806e-3 3.494399017132e-2 4.848259272299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995174472479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763884236210e-1 5.200497190847e-1 4.483140924664e-1 7.523151106206e-1 4.433882336227e-1 4.985378337097e-1 1.810758350137e-1 5.081264288509e-1 4.652428599774e-2 3.360052766226e-2 3.606169485092e-3 3.477679432717e-2 4.847101801751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017423249910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971697371470e-1 5.068223431851e-1 4.661941543303e-1 7.629676835949e-1 4.469466972039e-1 4.790250110772e-1 1.822223494914e-1 5.145070501938e-1 4.604689018544e-2 2.663084231422e-2 5.269348982979e-3 3.493595393736e-2 4.868518826612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994251912891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775908449410e-1 5.196507747317e-1 4.465225987371e-1 7.529917887209e-1 4.436163163805e-1 5.069142087302e-1 1.775803079243e-1 5.045010284303e-1 4.824581023923e-2 3.405472208530e-2 2.439622330221e-3 3.332956004429e-2 4.681432959577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993377099697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763679749492e-1 5.196033042357e-1 4.455504817136e-1 7.512514246167e-1 4.389477931104e-1 5.037518432269e-1 1.802180546317e-1 5.126619525168e-1 4.752266660121e-2 3.332870399338e-2 2.740077629508e-3 3.390995866196e-2 4.752286381008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997856546005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789564217437e-1 5.176211314745e-1 4.487523071254e-1 7.614941185291e-1 4.452450785670e-1 5.012590506323e-1 1.751131841376e-1 5.049657646714e-1 4.690977525831e-2 3.310697692497e-2 2.355745924826e-3 3.470361671431e-2 4.737337430120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997297880839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812184262819e-1 5.171401098812e-1 4.450597827121e-1 7.619106222516e-1 4.432398563354e-1 5.061951689800e-1 1.711121089577e-1 5.079377619149e-1 4.681801736158e-2 3.274356763614e-2 1.702740637999e-3 3.429299723583e-2 4.792672065224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020408147767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996411971917e-1 5.054102583471e-1 4.670663515408e-1 7.600494104918e-1 4.612451139807e-1 5.010315155691e-1 1.826391165296e-1 4.793962175120e-1 4.951634546532e-2 3.505558996567e-2 5.822960205573e-3 2.824206793026e-2 4.529200303755e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993609311557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769800836778e-1 5.184706564798e-1 4.359661456853e-1 7.515327664519e-1 4.571990838090e-1 5.120783651257e-1 1.820870562497e-1 4.947835694002e-1 4.705319011136e-2 3.596733333223e-2 3.409418794015e-3 3.091821748677e-2 4.716342495339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017697183872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994513870200e-1 5.055287998057e-1 4.535336018036e-1 7.497467079598e-1 4.845348349910e-1 5.066046628543e-1 1.922242434084e-1 4.649784811182e-1 4.750772069719e-2 3.312230414791e-2 7.430879439849e-3 2.731026165486e-2 4.572329897089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996362867847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015188905999e-1 5.801544016034e-1 3.873413768455e-1 6.089051350434e-1 3.959738007742e-1 5.101953898206e-1 2.921484004677e-1 5.388000021023e-1 6.073911803832e-2 6.531690608845e-2 5.185943547237e-2 5.316038508029e-2 5.024962591018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014757098345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949818445196e-1 5.098667090384e-1 4.618452150096e-1 7.510151717047e-1 4.628458482273e-1 5.023425831971e-1 1.864925962903e-1 4.832795260413e-1 4.793967013384e-2 3.379905338861e-2 6.432604295023e-3 2.735813899700e-2 4.655813750239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984327852677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930658243554e-1 5.841728073881e-1 4.067890120224e-1 5.782710126078e-1 3.972941744744e-1 5.047142656412e-1 2.914266204087e-1 5.486003641988e-1 5.455335128297e-2 5.389752835224e-2 6.241061717182e-2 6.202058986529e-2 4.711168490803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994872604302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056318748604e-1 5.780242470280e-1 4.135819700778e-1 5.908177303288e-1 3.951454129206e-1 5.034338313304e-1 2.909982689215e-1 5.391577019541e-1 5.555814295579e-2 5.677066210491e-2 6.069886460193e-2 5.734987758175e-2 4.770401963612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018378824315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012261994141e-1 5.038604113842e-1 4.612599906574e-1 7.511238708844e-1 4.859379480391e-1 4.979905161989e-1 1.934856174535e-1 4.631603771804e-1 4.700659409401e-2 3.156640614607e-2 8.511089630016e-3 2.782433266416e-2 4.542547056862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993884106681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829527247191e-1 5.164963874360e-1 4.501035857080e-1 7.567081998230e-1 4.439596593384e-1 5.012998788894e-1 1.747702725426e-1 5.069260059732e-1 4.718066528132e-2 3.125129611216e-2 2.772507742242e-3 3.233975147648e-2 4.712317163939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993504562578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797208681389e-1 5.176612320710e-1 4.380868571595e-1 7.529859542713e-1 4.513112573528e-1 5.062891365290e-1 1.805244487314e-1 5.034053634646e-1 4.602354438418e-2 3.285976999102e-2 3.224026115146e-3 3.291401741417e-2 4.849808695482e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994832989973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807369626356e-1 5.181275612235e-1 4.417803265453e-1 7.525529026806e-1 4.538740940326e-1 5.034282411368e-1 1.776599722327e-1 5.027750229139e-1 4.583870362510e-2 3.317123077888e-2 3.147662396729e-3 3.291018421054e-2 4.883012556095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994491150125e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797912944180e-1 5.177726002449e-1 4.490347888291e-1 7.555248223140e-1 4.446098967404e-1 5.056334293033e-1 1.766042924894e-1 5.013242706746e-1 4.813954830365e-2 3.364232715082e-2 2.681685735710e-3 3.324635385755e-2 4.648584006372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994248650990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838459920271e-1 5.158679698664e-1 4.501792750012e-1 7.608481876132e-1 4.456627614321e-1 4.974000660903e-1 1.724776512566e-1 5.067940554925e-1 4.652833751535e-2 3.197417623516e-2 2.366754706066e-3 3.263568446964e-2 4.766773928404e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995393060540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821609669326e-1 5.167239384806e-1 4.450430937902e-1 7.602800810757e-1 4.494293008136e-1 5.064930621356e-1 1.721362830230e-1 5.022612618424e-1 4.750247020049e-2 3.228938910441e-2 1.886057994206e-3 3.207003813744e-2 4.711711700947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994669381992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805115281335e-1 5.169920518305e-1 4.485359222013e-1 7.571121145441e-1 4.461368138118e-1 5.029487927640e-1 1.767727136039e-1 5.021981747751e-1 4.773448000350e-2 3.295887152502e-2 2.376482480858e-3 3.368476043065e-2 4.670667588808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018931608598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985893693060e-1 5.076172331631e-1 4.782616105502e-1 7.588336288816e-1 4.505308686598e-1 4.671968227567e-1 1.821156542704e-1 5.139110117779e-1 4.547212306688e-2 2.543194942404e-2 5.333949018609e-3 3.657112535740e-2 4.906626236544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996993052829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782332832055e-1 5.186010216516e-1 4.456170039049e-1 7.542342435843e-1 4.481043711873e-1 5.060348448398e-1 1.786975047204e-1 5.029097921711e-1 4.812987958972e-2 3.345158394221e-2 2.690044293927e-3 3.375531885973e-2 4.653416087842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995678134653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810354027012e-1 5.169114152225e-1 4.493574293111e-1 7.589689536027e-1 4.434316299354e-1 5.030169880467e-1 1.753133892282e-1 5.037308160218e-1 4.805198493378e-2 3.381235091468e-2 2.358362095868e-3 3.307766098781e-2 4.661175165146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019474838378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989844418863e-1 5.070318727028e-1 4.495245092403e-1 7.609315004889e-1 4.811878687999e-1 5.029955288545e-1 1.821845508448e-1 4.751155703777e-1 4.749406865801e-2 3.366700852617e-2 5.560003482704e-3 2.776733883467e-2 4.703057568169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993439815115e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978680837823e-1 5.838168197777e-1 3.915098149828e-1 5.872951012701e-1 4.075528688367e-1 5.388893291056e-1 2.909173665332e-1 5.121156184698e-1 4.942686405619e-2 6.241168343843e-2 6.030950045233e-2 5.668266253853e-2 5.464410187142e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996952153524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761096841073e-1 5.191758604436e-1 4.495130543810e-1 7.570840254783e-1 4.431883657691e-1 4.995328760652e-1 1.805695670019e-1 5.056875055313e-1 4.753274412824e-2 3.380569979792e-2 2.519161776400e-3 3.515144400404e-2 4.708216503991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008533352324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884137252679e-1 5.138770428828e-1 4.688957599525e-1 7.582955031857e-1 4.419889755941e-1 4.724680813516e-1 1.809884108816e-1 5.220004346592e-1 4.596225572536e-2 2.567692432601e-2 5.332441764511e-3 3.534472630394e-2 4.928907042926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974165229363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935917655613e-1 5.878242537984e-1 3.932730065614e-1 5.811868515654e-1 3.858866265831e-1 5.474530449194e-1 2.807171650323e-1 5.264087460696e-1 5.034848353491e-2 5.688781248137e-2 6.160471602542e-2 5.721254543099e-2 5.177021179975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036386576029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150351686339e-1 4.983178839696e-1 4.732414607897e-1 7.724417909033e-1 4.713968634213e-1 4.717431153570e-1 1.787823457107e-1 4.953797973429e-1 4.629084024063e-2 2.694250533390e-2 8.651375147333e-3 2.955067348128e-2 4.861275569689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020708129056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956830190622e-1 5.086981527098e-1 4.472717513305e-1 7.696563838437e-1 4.671895062993e-1 5.011938821813e-1 1.743019874025e-1 4.911441574158e-1 4.733863798917e-2 3.621400800957e-2 4.610025223583e-3 2.947684595657e-2 4.792977163227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005880815667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829185133672e-1 5.139781953507e-1 4.439347189092e-1 7.736713859694e-1 4.529787045404e-1 5.002919137334e-1 1.718087474220e-1 5.003384851911e-1 4.662155690385e-2 3.437414212814e-2 1.607393527778e-3 3.565163525065e-2 4.770542337325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000160510876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792530923630e-1 5.166552767045e-1 4.475360561522e-1 7.532505486895e-1 4.542977943292e-1 4.987036802767e-1 1.824850612393e-1 4.999817551433e-1 4.667263877562e-2 3.513722330672e-2 2.813535766348e-3 3.584966385442e-2 4.752418427509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992844663875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783019143144e-1 5.192423155654e-1 4.466086988623e-1 7.518401819542e-1 4.441621679137e-1 5.079263452981e-1 1.788695652609e-1 5.003228600044e-1 4.908595434665e-2 3.376065095784e-2 2.477985934874e-3 3.413579587385e-2 4.611022758875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985273839326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904497841401e-1 5.863692012155e-1 3.853886960456e-1 5.883364037634e-1 3.957425413876e-1 5.464597209823e-1 2.905156315436e-1 5.193266545411e-1 5.008716367422e-2 6.217488991026e-2 6.033351367044e-2 5.531736220530e-2 5.477227624639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980395404219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950750637692e-1 5.853861138681e-1 3.947726306360e-1 5.825420136393e-1 3.909615390090e-1 5.437938749944e-1 2.883896634241e-1 5.200823376406e-1 5.065702905952e-2 5.776837619778e-2 6.286547656779e-2 5.638314762415e-2 5.171813778894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014278061955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931768581005e-1 5.108461779302e-1 4.763465792471e-1 7.589273894345e-1 4.466991887576e-1 4.660551294009e-1 1.831195115890e-1 5.181436488025e-1 4.584878876264e-2 2.522783582274e-2 5.874748115600e-3 3.525707410191e-2 4.875513189028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996547161217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804704465130e-1 5.172361917228e-1 4.478429076633e-1 7.559590844986e-1 4.477916156776e-1 5.029979166271e-1 1.777275851008e-1 5.027482765661e-1 4.779185143801e-2 3.312328327281e-2 2.473007745981e-3 3.371307291168e-2 4.667192147891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997281620103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789233355030e-1 5.187423528851e-1 4.411707589098e-1 7.566826540285e-1 4.444960081221e-1 5.081825205622e-1 1.762798825369e-1 5.088759286761e-1 4.718762476762e-2 3.295308684561e-2 2.024089438635e-3 3.336999612576e-2 4.839338170145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011563303812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923556513880e-1 5.105354276986e-1 4.436055292352e-1 7.534095812346e-1 4.752377737773e-1 5.102894054237e-1 1.847455661456e-1 4.803773313094e-1 4.762852212610e-2 3.318774110107e-2 5.751049970766e-3 2.761194897040e-2 4.682777543107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995025437005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802458508568e-1 5.177827087361e-1 4.500781345924e-1 7.552592766729e-1 4.412864864169e-1 5.061794156732e-1 1.762609743081e-1 5.036944452966e-1 4.837437259002e-2 3.343220625939e-2 2.611503708885e-3 3.334073501251e-2 4.647932688073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994175385925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835541806142e-1 5.168598378358e-1 4.419708865939e-1 7.503095563959e-1 4.565485653986e-1 5.014507244206e-1 1.798394572198e-1 5.004266393861e-1 4.544738262826e-2 3.290262667841e-2 3.742659700683e-3 3.252607426757e-2 4.859679478535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976125760011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938879884895e-1 5.866313428479e-1 4.304883895087e-1 5.477837231835e-1 3.868775140200e-1 4.970121728492e-1 2.968628078397e-1 5.593419672805e-1 5.006808266290e-2 4.357899999470e-2 7.241708815870e-2 6.453470556627e-2 4.664097760981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018031932630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922560507452e-1 5.124856621921e-1 4.661215335227e-1 7.561999323277e-1 4.695235299561e-1 4.963318487323e-1 1.836055701440e-1 4.799102052529e-1 4.745111667060e-2 3.226125503940e-2 7.181207129806e-3 2.779256718914e-2 4.691145372757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998637669256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773553814218e-1 5.195366759250e-1 4.462328075060e-1 7.585515593739e-1 4.449547861916e-1 5.049877059388e-1 1.760871594624e-1 5.066917850921e-1 4.772325525813e-2 3.415853491169e-2 2.207490452338e-3 3.261325302834e-2 4.753727469395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002040448070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822779723142e-1 5.151053797915e-1 4.543368669105e-1 7.609619852676e-1 4.430765651946e-1 4.988093721162e-1 1.804037245583e-1 5.027516507010e-1 4.761675488735e-2 3.396309262924e-2 3.382430007779e-3 3.314712478811e-2 4.620752890392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995297471339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791272117342e-1 5.175915108856e-1 4.431840307099e-1 7.539218912704e-1 4.541483731399e-1 5.049775965566e-1 1.802635348211e-1 4.967474767465e-1 4.728253988242e-2 3.514273083486e-2 3.297393398902e-3 3.273517711658e-2 4.687800424173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020351193579e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958891208335e-1 5.072095893580e-1 4.634939376842e-1 7.710217504152e-1 4.512390810833e-1 5.027051023961e-1 1.771892458546e-1 4.882440135922e-1 4.962994177855e-2 3.347035733448e-2 5.402104271032e-3 2.901048338487e-2 4.584646559337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002003943999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836048426453e-1 5.157459708079e-1 4.533958417165e-1 7.635478841250e-1 4.413839753144e-1 5.061490605670e-1 1.711383046213e-1 5.011936788735e-1 4.949162085558e-2 3.668039554678e-2 1.675973779401e-3 3.255853876445e-2 4.543785638210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997497652491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770157686709e-1 5.189841055013e-1 4.496587528036e-1 7.562104909377e-1 4.486500349515e-1 4.982063791011e-1 1.777462161722e-1 5.058422139394e-1 4.660123370530e-2 3.484246577107e-2 3.015509605051e-3 3.299293237960e-2 4.773154895173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016397802537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929330123848e-1 5.103717458717e-1 4.471636366255e-1 7.584346499274e-1 4.793747506368e-1 5.073121164824e-1 1.824404857272e-1 4.768816910302e-1 4.770437451137e-2 3.386638969604e-2 5.816739728882e-3 2.701360281407e-2 4.708460710072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999246531159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819430507948e-1 5.168285461923e-1 4.456707065474e-1 7.639568443388e-1 4.501753977744e-1 5.011575487100e-1 1.730660277557e-1 5.029808359080e-1 4.670811098669e-2 3.341039247773e-2 1.840216102451e-3 3.344032578497e-2 4.806852778543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997848199421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834786404654e-1 5.151317728241e-1 4.438857021111e-1 7.640040314554e-1 4.523483888680e-1 5.021733219430e-1 1.727903155855e-1 5.018621836365e-1 4.662780788218e-2 3.293064470936e-2 2.313123156875e-3 3.293976066423e-2 4.736250611939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997764293108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809781816648e-1 5.168371958645e-1 4.475808223044e-1 7.540050498439e-1 4.427934201870e-1 5.029082826316e-1 1.803992176719e-1 5.084815031993e-1 4.740577006364e-2 3.160876316648e-2 3.055581342477e-3 3.456626241978e-2 4.714424274818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988783338106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935936114896e-1 5.853038909601e-1 3.968112038463e-1 5.942322958082e-1 3.834815339775e-1 5.408933377709e-1 2.884003544730e-1 5.229689961930e-1 5.149419430510e-2 5.909194938502e-2 5.803880842741e-2 6.032148540820e-2 5.415167606176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974910409856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948455742208e-1 5.859514718805e-1 3.794800163275e-1 5.798063027603e-1 4.016629225703e-1 5.512451311271e-1 2.838609733002e-1 5.214975413057e-1 4.843722280706e-2 6.097602670102e-2 6.382298525917e-2 5.068134579571e-2 5.264289580012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014629256862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915170609976e-1 5.104484714756e-1 4.620847759579e-1 7.684344966874e-1 4.484545636391e-1 4.800409302402e-1 1.760305764438e-1 5.167258682236e-1 4.644071600423e-2 2.643344789767e-2 4.134426581173e-3 3.441224763484e-2 4.947167507886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996123982632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763425998898e-1 5.191906133695e-1 4.518249196687e-1 7.519304804114e-1 4.422989622210e-1 4.987330519087e-1 1.807192906362e-1 5.083997980415e-1 4.738520446461e-2 3.478081065717e-2 2.875175787374e-3 3.466236139216e-2 4.698071418417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022052110202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992032959129e-1 5.066746438681e-1 4.632035365359e-1 7.650165283512e-1 4.566499970420e-1 4.789251976401e-1 1.771518719241e-1 5.115796486970e-1 4.620525363105e-2 2.655028720524e-2 3.898638664285e-3 3.705716654648e-2 4.993604418343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016153956320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965662692293e-1 5.084970074982e-1 4.425317940699e-1 7.654229164262e-1 4.687790744780e-1 5.109174100627e-1 1.763782319141e-1 4.847639390934e-1 4.882348075985e-2 3.351802189525e-2 3.613512811069e-3 2.927449291187e-2 4.706780516981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997680147876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789887816014e-1 5.176170011698e-1 4.500541479563e-1 7.618182203264e-1 4.398927346359e-1 5.047197618423e-1 1.761482253419e-1 5.045531588437e-1 4.846035061648e-2 3.427458431111e-2 2.182974884607e-3 3.286177283385e-2 4.610843351175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997610933576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785154834669e-1 5.181278160569e-1 4.410605006880e-1 7.627263603944e-1 4.477334797040e-1 5.049356878175e-1 1.724726347783e-1 5.080509885193e-1 4.683435616501e-2 3.467299178240e-2 1.683311066251e-3 3.268342148291e-2 4.811390165420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983901593181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862440396773e-1 5.872115688863e-1 3.983151843003e-1 5.870011380846e-1 3.841303874560e-1 5.376847884015e-1 2.966635440900e-1 5.219410517140e-1 5.153101027914e-2 5.996627241678e-2 5.957652209970e-2 5.957759138280e-2 5.405849439286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014027071866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958084125676e-1 5.082782480168e-1 4.512934125352e-1 7.539963618083e-1 4.667065556685e-1 5.027341770225e-1 1.845566825826e-1 4.878648493883e-1 4.750579903083e-2 3.297617319200e-2 5.266201431188e-3 2.946165144747e-2 4.757854717423e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992730573777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770824791023e-1 5.196022499093e-1 4.429046253483e-1 7.540256205577e-1 4.444834853648e-1 5.078776903457e-1 1.782222207414e-1 5.052942503164e-1 4.802809555778e-2 3.328446765207e-2 2.516368159374e-3 3.266233492945e-2 4.674668579197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993129974201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767036283542e-1 5.188251241194e-1 4.506548578729e-1 7.534994904976e-1 4.358789358618e-1 5.014964311634e-1 1.804475551689e-1 5.123107883787e-1 4.784021155356e-2 3.243356507844e-2 2.704255970906e-3 3.345051558177e-2 4.688461459989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017465584887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972088318875e-1 5.076045994142e-1 4.461505647366e-1 7.548307664108e-1 4.795689622780e-1 5.071410349907e-1 1.869387342582e-1 4.766515629110e-1 4.732352984960e-2 3.363613793853e-2 6.686602963460e-3 2.674487696997e-2 4.697938027824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976844924701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883367031100e-1 5.875022634658e-1 3.828626171589e-1 5.710709973526e-1 4.058623717750e-1 5.486836291599e-1 2.957300601868e-1 5.171752667193e-1 4.866694697818e-2 6.117259950422e-2 6.575115275933e-2 5.212343523241e-2 5.190688129844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015088553292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925924039199e-1 5.106381197134e-1 4.640608095089e-1 7.599252487833e-1 4.463777052013e-1 4.813205415746e-1 1.791972919786e-1 5.188458254444e-1 4.645558302199e-2 2.634670495143e-2 4.799601540899e-3 3.559196290529e-2 4.893675474752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997217146530e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795670580788e-1 5.182648800459e-1 4.427987861592e-1 7.564299914262e-1 4.423831664727e-1 5.069232199532e-1 1.791059357726e-1 5.054197150266e-1 4.816539135663e-2 3.318563809599e-2 2.870265642050e-3 3.493348431090e-2 4.716961418960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994014913719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790409543907e-1 5.183606134131e-1 4.442950767764e-1 7.592388000200e-1 4.482671024855e-1 5.068083553254e-1 1.730906578159e-1 5.035840453549e-1 4.739882403413e-2 3.230479521886e-2 1.991934749372e-3 3.246253211049e-2 4.717122202411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999978518053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821154449230e-1 5.164568439958e-1 4.512407801585e-1 7.560900376022e-1 4.480067544911e-1 4.981984695302e-1 1.800212009305e-1 5.043877711037e-1 4.661677911734e-2 3.226725050965e-2 3.322030067512e-3 3.354084014410e-2 4.771431547905e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999175960137e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830395155080e-1 5.154686403532e-1 4.552714085079e-1 7.547215078004e-1 4.437331272524e-1 4.940636681282e-1 1.805289045285e-1 5.070171246684e-1 4.712265334338e-2 3.204169912584e-2 3.961828540452e-3 3.517038785897e-2 4.703549452123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017511701303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991512178930e-1 5.059167219168e-1 4.881367055687e-1 7.445207762338e-1 4.500238346500e-1 4.559473023218e-1 1.959701758193e-1 5.165492415000e-1 4.481836384749e-2 2.439673967275e-2 8.203174393683e-3 3.611284222733e-2 4.776460525860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992218712041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799139238821e-1 5.180863000376e-1 4.407380867094e-1 7.509958492988e-1 4.487946385672e-1 5.032976852337e-1 1.787165969521e-1 5.067680658773e-1 4.592552550338e-2 3.265593255715e-2 2.722494166006e-3 3.447903292952e-2 4.912458032729e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995450672174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812156985915e-1 5.173124973250e-1 4.500824789372e-1 7.607246788724e-1 4.437223342817e-1 5.021917000925e-1 1.723846686873e-1 5.061340247969e-1 4.759557076612e-2 3.180807215962e-2 2.262503523560e-3 3.305220805302e-2 4.696423608704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997839190453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834142664686e-1 5.150321997001e-1 4.549311484049e-1 7.553335217189e-1 4.483604779782e-1 4.963394070384e-1 1.805126046588e-1 5.006514760885e-1 4.736981952930e-2 3.133654571263e-2 4.079509944971e-3 3.430688771469e-2 4.617132549450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996978329268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829763179734e-1 5.159345006954e-1 4.485330212077e-1 7.547465377748e-1 4.475866606030e-1 4.995768481472e-1 1.800655303245e-1 5.054956325315e-1 4.678765642482e-2 3.086202582341e-2 4.010587304642e-3 3.324883087653e-2 4.715417958099e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999971014799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218213637764e0 3.986584997137e-1 1.179742529070e0 1.140248574704e0 1.872136207960e0 1.387038897446e-1 7.477792510770e-2 -7.018566646596e-2 5.306400281083e-3 1.664877884740e-2 1.251922970166e-2 9.564167393194e-3 3.636840976560e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992700627765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215162982950e0 4.000620267793e-1 1.695477585550e0 1.130378878883e0 1.352973933918e0 -1.450023121496e-2 7.476525466322e-2 9.081070923484e-2 4.063230391554e-3 1.120826033318e-2 1.266276665618e-2 1.476776149460e-2 4.867468126355e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983942078442e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202342971989e0 4.080102234911e-1 1.698868910936e0 1.126561438889e0 1.342991758126e0 -1.312211116059e-2 7.580392645557e-2 9.487302720582e-2 3.878997461643e-3 1.138481689020e-2 1.277920279584e-2 1.499540824170e-2 4.573507121016e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992087244650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206064688283e0 4.054780327719e-1 1.162862356485e0 1.141056539792e0 1.874165835056e0 1.455397758402e-1 7.727537458478e-2 -6.837203431735e-2 5.069619450730e-3 1.730650405005e-2 1.246764487024e-2 9.790777638014e-3 3.382130145575e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995617575958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226849378332e0 3.941964428037e-1 1.695164348825e0 1.135765844579e0 1.348821437206e0 -1.479845931280e-2 7.528226080686e-2 8.734088229825e-2 3.956367626987e-3 1.110318561155e-2 1.251014255318e-2 1.469771683075e-2 4.728027797080e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988731922586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208162110553e0 4.039381786939e-1 1.690987040970e0 1.129724257720e0 1.349194069959e0 -1.128091023633e-2 7.565541135759e-2 9.445595915804e-2 4.173647067482e-3 1.124963142337e-2 1.285005572237e-2 1.479979461356e-2 4.822675585745e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997136210103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230382245047e0 3.926603525795e-1 1.171114729781e0 1.144522153809e0 1.867155173505e0 1.389232177266e-1 7.337165377512e-2 -6.782632489971e-2 5.092850222721e-3 1.612489479880e-2 1.272260610918e-2 9.025402546723e-3 3.867255102701e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993497339432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218540482986e0 4.005171181429e-1 1.662253216834e0 1.125269477855e0 1.392274522458e0 -6.102761676674e-3 7.573455939018e-2 7.728946357929e-2 3.756928564836e-3 1.140868760059e-2 1.247287050163e-2 1.533185808371e-2 4.750915112926e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.951596566963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.159854189049e0 4.311312930204e-1 1.122604839840e0 1.113177889925e0 1.841305233257e0 1.897075238687e-1 8.761630098513e-2 -4.544001964583e-2 5.365908214961e-3 1.739201971377e-2 1.512401396589e-2 9.550610903884e-3 4.206763865631e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983647116479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203290467234e0 4.082536670524e-1 1.666540139374e0 1.130385794785e0 1.361589364847e0 -3.917658116371e-3 7.903194012008e-2 8.991094186356e-2 4.099809001941e-3 1.137924602367e-2 1.251811309459e-2 1.549932288013e-2 5.065968319230e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979908024667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203044220986e0 4.085550358918e-1 1.674941248402e0 1.121392655554e0 1.366714649104e0 -6.257503445039e-3 7.708705543200e-2 8.686930096006e-2 3.875542359052e-3 1.141936099686e-2 1.259913041436e-2 1.508666984223e-2 4.580658170418e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981898097415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201685154868e0 4.082772857240e-1 1.705977770455e0 1.115259977404e0 1.334655120077e0 -1.216457830274e-2 7.833060083462e-2 1.014015225758e-1 4.166625989072e-3 1.122917818802e-2 1.312676072858e-2 1.501932103744e-2 4.933357837162e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970285910418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187503811535e0 4.172765719197e-1 1.673382166221e0 1.118327752951e0 1.347003898836e0 -3.081868897055e-3 7.941978106620e-2 1.018783060635e-1 4.060684096065e-3 1.160169128593e-2 1.308827988681e-2 1.516072491847e-2 4.664110535223e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964292047037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173778726344e0 4.240268979158e-1 1.674844613851e0 1.114766904267e0 1.335844164536e0 6.171276328660e-4 8.117174436205e-2 1.099200390221e-1 4.077999449488e-3 1.157013258252e-2 1.372232157116e-2 1.517848070649e-2 4.772894796327e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002915796759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235104509332e0 3.899681407938e-1 1.693542769809e0 1.148736447133e0 1.357469253368e0 -1.747812389667e-2 7.046055226917e-2 7.893134226949e-2 3.882611414313e-3 1.097801236125e-2 1.214710065091e-2 1.440849580169e-2 4.764685452867e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977705980771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198349379844e0 4.099484039674e-1 1.152602060268e0 1.126992619910e0 1.853005075886e0 1.613352296631e-1 8.077082526013e-2 -5.451283515215e-2 5.300388259464e-3 1.691804339112e-2 1.362669241734e-2 9.233548848093e-3 4.136548208016e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984159185597e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208664757200e0 4.042710635594e-1 1.169397639290e0 1.130805535485e0 1.852960816757e0 1.537623831132e-1 7.627020067870e-2 -6.029363586686e-2 5.306803205132e-3 1.647807251505e-2 1.328249296624e-2 9.222861357105e-3 4.030195337541e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963882667463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172672335602e0 4.242635558369e-1 1.668611730345e0 1.127173399574e0 1.327149701132e0 2.994309990827e-3 8.074741902546e-2 1.107430239648e-1 4.244028624841e-3 1.161747560688e-2 1.367859886839e-2 1.514776991564e-2 4.839318976746e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.022206460038e-2" y3="-8.844469315353e-3" z3="8.269847865515e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190419559973e0" y3="6.989232229819e-1" z3="-1.320968264091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153938042571e0" y3="2.145548740209e0" z3="-3.858847910604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.384499517619e-2" y3="2.895417810187e0" z3="1.175907114890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515758626490e0" y3="1.508813761828e-3" z3="4.156953637786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268864947993e0" y3="6.824467519050e-1" z3="-2.606327045619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275768819682e0" y3="2.198706486886e0" z3="-2.052419813933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515925930793e0" y3="2.873633226067e0" z3="1.035131344578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951768117117e0" y3="2.137817734766e-2" z3="1.075741270711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710486159985e0" y3="7.253058033397e-1" z3="-5.052071634903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688414054556e0" y3="2.148562951576e0" z3="-5.476798474144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912131976377e0" y3="2.897047678567e0" z3="-2.395109406466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379404517734e0" y3="-1.025127133451e-2" z3="-3.165006577108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183758476137e0" y3="6.921192432632e-1" z3="-1.384137357150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218300310989e0" y3="2.145938703106e0" z3="-3.661076436626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403761114015e0" y3="2.877121302705e0" z3="5.054951451020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882274010956e0" y3="-1.326163224247e-2" z3="1.514105250706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653507073706e0" y3="6.865062693220e-1" z3="-1.981064155923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663253070384e0" y3="2.192058771785e0" z3="-6.455448139300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867140243520e0" y3="2.857585281909e0" z3="3.914305797248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230547964383e1" y3="-4.360551224501e-3" z3="2.383762318314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106860748697e1" y3="7.057859363848e-1" z3="2.485430911830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106766020444e1" y3="2.143812468944e0" z3="3.643466426603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227753304423e1" y3="2.867018178933e0" z3="3.738365751520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471859891806e1" y3="2.081965443075e-2" z3="-6.100569050303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351714317533e1" y3="6.993608292839e-1" z3="9.574671391367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346935372592e1" y3="2.153795882788e0" z3="-8.337679603147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474105772094e1" y3="2.907770076639e0" z3="-1.731836825459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724110465319e1" y3="-2.459275709714e-2" z3="-3.880509680149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593448336163e1" y3="7.425206321004e-1" z3="-4.350415579866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599247590025e1" y3="2.172280521672e0" z3="-1.788078356769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719194907986e1" y3="2.841058491293e0" z3="-1.081070790644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969321681591e1" y3="2.955003458393e-2" z3="-3.587723200834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627119955e1" y3="7.436390876618e-1" z3="-1.930484711601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842481360105e1" y3="2.121140196403e0" z3="-1.943168211792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965915901522e1" y3="2.885712604533e0" z3="-3.237940526008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.563337439586e-2" y3="4.244871842567e0" z3="3.034345467745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234364634542e0" y3="4.955158268437e0" z3="3.505229723915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228645550790e0" y3="6.380727006243e0" z3="5.339601432948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350484772798e-3" y3="7.091588398527e0" z3="5.726654818059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495318305147e0" y3="4.274483631691e0" z3="3.350262708957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256565183852e0" y3="4.976550955953e0" z3="4.434845075029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244878294548e0" y3="6.374031212826e0" z3="5.385778122909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476673516460e0" y3="7.111369342990e0" z3="4.145328755244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935881776828e0" y3="4.286248686388e0" z3="1.883721736130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720145989784e0" y3="4.977693983362e0" z3="3.668844461929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728835098861e0" y3="6.400823460407e0" z3="3.428114436328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926770793667e0" y3="7.070254242750e0" z3="1.001770124861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387458687149e0" y3="4.240099318254e0" z3="2.827026810499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150398839758e0" y3="4.961671494897e0" z3="2.644241563185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163311481818e0" y3="6.383532547824e0" z3="2.020079245887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388538673111e0" y3="7.051869193842e0" z3="1.123294100193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847049539337e0" y3="4.258427941233e0" z3="5.612834821552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613347900233e0" y3="4.957051993445e0" z3="4.656776987578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608777120557e0" y3="6.363244944550e0" z3="3.391249571057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849225258520e0" y3="7.053561596790e0" z3="2.908880951208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229817831100e1" y3="4.260586903997e0" z3="5.167645708420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107549614769e1" y3="4.972962083469e0" z3="6.280720150157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105777115267e1" y3="6.394134296666e0" z3="5.055826474993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230499106172e1" y3="7.120530649271e0" z3="4.208051658809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475225270479e1" y3="4.309953891568e0" z3="2.181403201984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354455509611e1" y3="4.988323213691e0" z3="4.451202852007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354263905750e1" y3="6.399798643498e0" z3="4.994309004038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477321609622e1" y3="7.098685276227e0" z3="3.929781121237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721964772189e1" y3="4.272473089948e0" z3="3.943408099266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598437152238e1" y3="4.990554352766e0" z3="1.758017977724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597697238581e1" y3="6.389138221231e0" z3="2.592112843913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718938715778e1" y3="7.133595978049e0" z3="-2.567539029170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967840527327e1" y3="4.273470747287e0" z3="1.253425124519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843636850330e1" y3="4.938629333939e0" z3="1.467159206262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848549642540e1" y3="6.387186225007e0" z3="1.351642713258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968958064134e1" y3="7.106704097930e0" z3="3.941928379482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.323506529414e-2" y3="8.491363648187e0" z3="4.196819981653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221736828844e0" y3="9.222988058525e0" z3="3.928719281713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224925448181e0" y3="1.065693578892e1" z3="2.649515062388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.084888517254e-2" y3="1.137943147661e1" z3="5.138526223416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455990052003e0" y3="8.477629320623e0" z3="2.193776908466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201630296129e0" y3="9.167582605621e0" z3="2.395037033053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216902483584e0" y3="1.063945830665e1" z3="-2.158678618534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489761567490e0" y3="1.136085797200e1" z3="-4.261381698047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897355629845e0" y3="8.452838438570e0" z3="-3.657172102681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630023011247e0" y3="9.201176602925e0" z3="-2.545582751350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685554066673e0" y3="1.065567668958e1" z3="-6.571815579594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122361973e0" y3="1.134109933186e1" z3="5.530212483363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414952949595e0" y3="8.468246843279e0" z3="-2.444027127278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156942671739e0" y3="9.226562556901e0" z3="-4.308068511024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152351669314e0" y3="1.064910558419e1" z3="-6.019565307901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361490285345e0" y3="1.131868831873e1" z3="1.133058539962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838820287577e0" y3="8.448277626053e0" z3="-1.529663947398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621984301321e0" y3="9.221222774800e0" z3="1.747740350490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612570986966e0" y3="1.059428128597e1" z3="7.525155652231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857122103851e0" y3="1.131290285983e1" z3="1.082380241357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232494971151e1" y3="8.454868038567e0" z3="6.186167848758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111524491480e1" y3="9.188762325783e0" z3="-2.979428517829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108442830731e1" y3="1.064306968673e1" z3="-6.308309119408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228771056704e1" y3="1.134633193662e1" z3="1.586220126540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479813961992e1" y3="8.500143118559e0" z3="1.534491254660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356468414750e1" y3="9.127024923985e0" z3="-2.213850115949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354604759327e1" y3="1.068403362345e1" z3="-2.936523004354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478092417732e1" y3="1.138185478700e1" z3="-1.149130091319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721733325471e1" y3="8.561787022820e0" z3="2.415669637774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598923215788e1" y3="9.241919846587e0" z3="1.428426226743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599379870450e1" y3="1.066944768551e1" z3="5.031538335428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723058822205e1" y3="1.134381989057e1" z3="1.482722119269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966661795877e1" y3="8.513972859153e0" z3="4.095575495236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843110190459e1" y3="9.233888564743e0" z3="3.401401440134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843308005548e1" y3="1.065939666711e1" z3="3.238009627079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967692127243e1" y3="1.136774266843e1" z3="3.114329956778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.425839062020e-3" y3="1.276137384475e1" z3="-1.899012478645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203386480058e0" y3="1.350447771531e1" z3="1.617315068909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225716431539e0" y3="1.491308320595e1" z3="9.931091359083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.145979008259e-2" y3="1.565126458077e1" z3="-2.802476857159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493198235685e0" y3="1.275716695461e1" z3="2.119805944745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252509938309e0" y3="1.345639930721e1" z3="-2.969894047619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273530774906e0" y3="1.493584651077e1" z3="-3.335043988820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486512613756e0" y3="1.563342945162e1" z3="1.035762774497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912109313032e0" y3="1.275366317250e1" z3="2.275530533811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690164120707e0" y3="1.346905246554e1" z3="1.686181419463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682001013452e0" y3="1.490601492107e1" z3="2.285505335043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912224459375e0" y3="1.560533902034e1" z3="3.318967572973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371538774251e0" y3="1.273923540287e1" z3="2.805474962853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147043487395e0" y3="1.345673695891e1" z3="3.195903687871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149901956788e0" y3="1.487591671469e1" z3="3.340769159941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378664272042e0" y3="1.555186514299e1" z3="2.420062954480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847574509100e0" y3="1.272319598535e1" z3="2.055043166121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599549351632e0" y3="1.344258864239e1" z3="2.620808303141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581848074775e0" y3="1.484784877118e1" z3="2.033629424911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807197722558e0" y3="1.558231469507e1" z3="-1.417329634710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229575290589e1" y3="1.273941719970e1" z3="2.270462393867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106565758475e1" y3="1.341402244262e1" z3="2.104130489929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109085591477e1" y3="1.483660089616e1" z3="-9.243909175840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233241673505e1" y3="1.556824114881e1" z3="7.060739494808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473328932893e1" y3="1.278113838590e1" z3="1.469837654985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352944163756e1" y3="1.346856892956e1" z3="2.385499546143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352433337504e1" y3="1.490406036659e1" z3="2.239172765897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477210126849e1" y3="1.563729932758e1" z3="2.987746162324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726136893635e1" y3="1.278495678474e1" z3="-5.828231942594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597161331886e1" y3="1.353431303023e1" z3="-2.695679647142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599755597912e1" y3="1.494994687954e1" z3="3.190488273236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721931732105e1" y3="1.563175932245e1" z3="3.960091478044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968646740249e1" y3="1.279231879011e1" z3="2.892143025807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848075744528e1" y3="1.351296307665e1" z3="2.665169730032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846384461997e1" y3="1.491009918292e1" z3="3.505813924339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969245539054e1" y3="1.562183656955e1" z3="3.092967503967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.779674539894e-4" y3="1.711203729946e1" z3="-4.968510241402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233291032335e0" y3="1.778145230988e1" z3="3.415661691245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220186997266e0" y3="1.919376828055e1" z3="3.328969901889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828381477079e-2" y3="1.988601066773e1" z3="2.395249249465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471602171260e0" y3="1.703391857210e1" z3="2.798670384230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266187467792e0" y3="1.778102521844e1" z3="2.197310493532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262158560759e0" y3="1.916620993890e1" z3="2.870630334830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503491455596e0" y3="1.987835200122e1" z3="2.715487902873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901150283135e0" y3="1.700960679785e1" z3="3.284357996873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703505051111e0" y3="1.773824180124e1" z3="3.892273930083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716613094417e0" y3="1.916725890878e1" z3="3.247157842877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944117842836e0" y3="1.988363992561e1" z3="1.994704538462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399473429897e0" y3="1.698308406879e1" z3="-7.616530021897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119990572163e0" y3="1.773392367625e1" z3="-2.483881516089e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161452549691e0" y3="1.918104698414e1" z3="1.731616169885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382644559974e0" y3="1.985753154558e1" z3="1.188019885401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846208331627e0" y3="1.703602882558e1" z3="6.926034109312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639324201038e0" y3="1.773742118753e1" z3="1.102159342905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628577554454e0" y3="1.913547889426e1" z3="1.399819104069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859363259351e0" y3="1.983760922329e1" z3="1.867323522539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229698384313e1" y3="1.699306055400e1" z3="-2.243860376655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105748804677e1" y3="1.772322786988e1" z3="3.719054169566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108101841516e1" y3="1.912537133125e1" z3="1.531901202303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231308646227e1" y3="1.985261288743e1" z3="1.601541622239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479277012765e1" y3="1.703449782724e1" z3="2.249167374092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358085736253e1" y3="1.774722737825e1" z3="-1.535309542929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354373072622e1" y3="1.918479246654e1" z3="7.288024513826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475453550683e1" y3="1.988247465254e1" z3="3.076778731434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722449464803e1" y3="1.705066398014e1" z3="4.292176947298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599940730356e1" y3="1.775274088833e1" z3="3.059714896146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600401451239e1" y3="1.916615444063e1" z3="9.846661931803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545510094e1" y3="1.984430829658e1" z3="2.974612906911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968511725436e1" y3="1.706045778343e1" z3="3.889122243714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845131732971e1" y3="1.776807523373e1" z3="4.261260442296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844404647678e1" y3="1.917560969132e1" z3="2.612852790432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967085236816e1" y3="1.989791743691e1" z3="2.075805056002e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.345167049076e-1" y3="1.654813682894e1" z3="-1.409997280550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680920068155e0" y3="1.731334899936e1" z3="-1.296808621258e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300447256812e1" y3="1.736091466009e1" z3="-1.443078218860e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.360965360942e0" y3="1.417724700206e1" z3="-1.570417960672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042850764066e1" y3="1.514754334092e1" z3="-1.380989592769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663693893382e1" y3="1.323952047063e1" z3="-1.294550953541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.144332113474e0" y3="9.744120506199e0" z3="-1.352879454086e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906358290399e0" y3="8.819059758016e0" z3="-1.596620432468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355492488117e1" y3="9.858734105876e0" z3="-1.470777761672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.092926573211e0" y3="8.699087582262e0" z3="-1.550337985963e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044378165276e1" y3="8.682421566676e0" z3="-1.479626778635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789182256303e1" y3="6.798094254962e0" z3="-1.256358622469e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774123196286e0" y3="2.638592985473e0" z3="-1.596889697826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.539831484216e0" y3="2.647256452727e0" z3="-1.535229338201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394295854290e1" y3="2.619252967204e0" z3="-1.386923943535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278063384465e0" y3="1.467248210068e0" z3="-1.475030888606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779130871375e0" y3="1.521185957221e0" z3="-1.372801810693e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656817958882e1" y3="2.577458988520e-1" z3="-1.642132074090e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0102,-.0088,.0083;-1.1904,.6989,-.1321;-1.1539,2.1455,-.3859;.0338,2.8954,.0118;2.5158,.0015,.0416;1.2689,.6824,-.2606;1.2758,2.1987,-.2052;2.5159,2.8736,.1035;4.9518,.0214,.0108;3.7105,.7253,-.0505;3.6884,2.1486,-.0548;4.9121,2.897,-.2395;7.3794,-.0103,-.0317;6.1838,.6921,-.1384;6.2183,2.1459,-.3661;7.4038,2.8771,.0505;9.8823,-.0133,.1514;8.6535,.6865,-.1981;8.6633,2.1921,-.0646;9.8671,2.8576,.3914;12.3055,-.0044,.2384;11.0686,.7058,.2485;11.0677,2.1438,.3643;12.2775,2.867,.3738;14.7186,.0208,-.061;13.5171,.6994,.0957;13.4694,2.1538,-.0834;14.7411,2.9078,-.1732;17.2411,-.0246,-.3881;15.9345,.7425,-.435;15.9925,2.1723,-.1788;17.1919,2.8411,-.1081;19.6932,.0296,-.0359;18.4663,.7436,-.193;18.4248,2.1211,-.1943;19.6592,2.8857,-.3238;.0156,4.2449,.3034;-1.2344,4.9552,.3505;-1.2286,6.3807,.534;.0014,7.0916,.5727;2.4953,4.2745,.335;1.2566,4.9766,.4435;1.2449,6.374,.5386;2.4767,7.1114,.4145;4.9359,4.2862,.1884;3.7201,4.9777,.3669;3.7288,6.4008,.3428;4.9268,7.0703,.1002;7.3875,4.2401,.2827;6.1504,4.9617,.2644;6.1633,6.3835,.202;7.3885,7.0519,.1123;9.847,4.2584,.5613;8.6133,4.9571,.4657;8.6088,6.3632,.3391;9.8492,7.0536,.2909;12.2982,4.2606,.5168;11.0755,4.973,.6281;11.0578,6.3941,.5056;12.305,7.1205,.4208;14.7523,4.31,.2181;13.5446,4.9883,.4451;13.5426,6.3998,.4994;14.7732,7.0987,.393;17.2196,4.2725,.0394;15.9844,4.9906,.1758;15.977,6.3891,.2592;17.1894,7.1336,-.0257;19.6784,4.2735,.1253;18.4364,4.9386,.1467;18.4855,6.3872,.0135;19.6896,7.1067,.3942;-.0232,8.4914,.4197;-1.2217,9.223,.3929;-1.2249,10.6569,.265;-.0208,11.3794,.0514;2.456,8.4776,.2194;1.2016,9.1676,.024;1.2169,10.6395,-.2159;2.4898,11.3609,-.0426;4.8974,8.4528,-.3657;3.63,9.2012,-.2546;3.6856,10.6557,-.0657;4.9141,11.3411,.0553;7.415,8.4682,-.2444;6.1569,9.2266,-.4308;6.1524,10.6491,-.0602;7.3615,11.3187,.1133;9.8388,8.4483,-.153;8.622,9.2212,.0175;8.6126,10.5943,.0753;9.8571,11.3129,.1082;12.3249,8.4549,.0619;11.1152,9.1888,-.2979;11.0844,10.6431,-.0631;12.2877,11.3463,.0159;14.7981,8.5001,.1534;13.5647,9.127,-.2214;13.546,10.684,-.2937;14.7809,11.3819,-.0115;17.2173,8.5618,.2416;15.9892,9.2419,.1428;15.9938,10.6694,.0503;17.2306,11.3438,.1483;19.6666,8.514,.4096;18.4311,9.2339,.3401;18.4331,10.6594,.3238;19.6769,11.3677,.3114;-.0084,12.7614,-.019;-1.2034,13.5045,.1617;-1.2257,14.9131,.0993;-.0215,15.6513,-.2802;2.4932,12.7572,.0212;1.2525,13.4564,-.297;1.2735,14.9358,-.3335;2.4865,15.6334,.1036;4.9121,12.7537,.2276;3.6902,13.4691,.1686;3.682,14.906,.2286;4.9122,15.6053,.3319;7.3715,12.7392,.2805;6.147,13.4567,.3196;6.1499,14.8759,.3341;7.3787,15.5519,.242;9.8476,12.7232,.2055;8.5995,13.4426,.2621;8.5818,14.8478,.2034;9.8072,15.5823,-.1417;12.2958,12.7394,.227;11.0657,13.414,.2104;11.0909,14.8366,-.0924;12.3324,15.5682,.0706;14.7333,12.7811,.147;13.5294,13.4686,.2385;13.5243,14.9041,.2239;14.7721,15.6373,.2988;17.2614,12.785,-.0583;15.9716,13.5343,-.027;15.9976,14.9499,.319;17.2193,15.6318,.396;19.6865,12.7923,.2892;18.4808,13.513,.2665;18.4638,14.9101,.3506;19.6925,15.6218,.3093;-.0002,17.112,-.0497;-1.2333,17.7815,.3416;-1.2202,19.1938,.3329;.0183,19.886,.2395;2.4716,17.0339,.2799;1.2662,17.781,.2197;1.2622,19.1662,.2871;2.5035,19.8784,.2715;4.9012,17.0096,.3284;3.7035,17.7382,.3892;3.7166,19.1673,.3247;4.9441,19.8836,.1995;7.3995,16.9831,-.0762;6.12,17.7339,-.0025;6.1615,19.181,.1732;7.3826,19.8575,.1188;9.8462,17.036,.0693;8.6393,17.7374,.1102;8.6286,19.1355,.14;9.8594,19.8376,.1867;12.297,16.9931,-.2244;11.0575,17.7232,.0372;11.081,19.1254,.1532;12.3131,19.8526,.1602;14.7928,17.0345,.2249;13.5809,17.7472,-.1535;13.5437,19.1848,.0729;14.7545,19.8825,.0308;17.2245,17.0507,.4292;15.9994,17.7527,.306;16.004,19.1662,.0985;17.2155,19.8443,.0297;19.6851,17.0605,.3889;18.4513,17.7681,.4261;18.444,19.1756,.2613;19.6709,19.8979,.2076;-.1345,16.5481,-1.41;6.6809,17.3133,-1.2968;13.0045,17.3609,-1.4431;1.361,14.1772,-1.5704;10.4285,15.1475,-1.381;16.6369,13.2395,-1.2946;1.1443,9.7441,-1.3529;6.9064,8.8191,-1.5966;13.5549,9.8587,-1.4708;4.0929,8.6991,-1.5503;10.4438,8.6824,-1.4796;17.8918,6.7981,-1.2564;-1.7741,2.6386,-1.5969;5.5398,2.6473,-1.5352;13.943,2.6193,-1.3869;1.2781,1.4672,-1.475;8.7791,1.5212,-1.3728;16.5682,.2577,-1.6421;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="186">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.022206460038e-2" y3="-8.844469315353e-3" z3="8.269847865515e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190419559973e0" y3="6.989232229819e-1" z3="-1.320968264091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153938042571e0" y3="2.145548740209e0" z3="-3.858847910604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.384499517619e-2" y3="2.895417810187e0" z3="1.175907114890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515758626490e0" y3="1.508813761828e-3" z3="4.156953637786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268864947993e0" y3="6.824467519050e-1" z3="-2.606327045619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275768819682e0" y3="2.198706486886e0" z3="-2.052419813933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515925930793e0" y3="2.873633226067e0" z3="1.035131344578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951768117117e0" y3="2.137817734766e-2" z3="1.075741270711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710486159985e0" y3="7.253058033397e-1" z3="-5.052071634903e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688414054556e0" y3="2.148562951576e0" z3="-5.476798474144e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912131976377e0" y3="2.897047678567e0" z3="-2.395109406466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379404517734e0" y3="-1.025127133451e-2" z3="-3.165006577108e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183758476137e0" y3="6.921192432632e-1" z3="-1.384137357150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218300310989e0" y3="2.145938703106e0" z3="-3.661076436626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403761114015e0" y3="2.877121302705e0" z3="5.054951451020e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882274010956e0" y3="-1.326163224247e-2" z3="1.514105250706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653507073706e0" y3="6.865062693220e-1" z3="-1.981064155923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663253070384e0" y3="2.192058771785e0" z3="-6.455448139300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867140243520e0" y3="2.857585281909e0" z3="3.914305797248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230547964383e1" y3="-4.360551224501e-3" z3="2.383762318314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106860748697e1" y3="7.057859363848e-1" z3="2.485430911830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106766020444e1" y3="2.143812468944e0" z3="3.643466426603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227753304423e1" y3="2.867018178933e0" z3="3.738365751520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471859891806e1" y3="2.081965443075e-2" z3="-6.100569050303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351714317533e1" y3="6.993608292839e-1" z3="9.574671391367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346935372592e1" y3="2.153795882788e0" z3="-8.337679603147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474105772094e1" y3="2.907770076639e0" z3="-1.731836825459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724110465319e1" y3="-2.459275709714e-2" z3="-3.880509680149e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593448336163e1" y3="7.425206321004e-1" z3="-4.350415579866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599247590025e1" y3="2.172280521672e0" z3="-1.788078356769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719194907986e1" y3="2.841058491293e0" z3="-1.081070790644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969321681591e1" y3="2.955003458393e-2" z3="-3.587723200834e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627119955e1" y3="7.436390876618e-1" z3="-1.930484711601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842481360105e1" y3="2.121140196403e0" z3="-1.943168211792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965915901522e1" y3="2.885712604533e0" z3="-3.237940526008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.563337439586e-2" y3="4.244871842567e0" z3="3.034345467745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234364634542e0" y3="4.955158268437e0" z3="3.505229723915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228645550790e0" y3="6.380727006243e0" z3="5.339601432948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.350484772798e-3" y3="7.091588398527e0" z3="5.726654818059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495318305147e0" y3="4.274483631691e0" z3="3.350262708957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256565183852e0" y3="4.976550955953e0" z3="4.434845075029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244878294548e0" y3="6.374031212826e0" z3="5.385778122909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476673516460e0" y3="7.111369342990e0" z3="4.145328755244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935881776828e0" y3="4.286248686388e0" z3="1.883721736130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720145989784e0" y3="4.977693983362e0" z3="3.668844461929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728835098861e0" y3="6.400823460407e0" z3="3.428114436328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926770793667e0" y3="7.070254242750e0" z3="1.001770124861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387458687149e0" y3="4.240099318254e0" z3="2.827026810499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150398839758e0" y3="4.961671494897e0" z3="2.644241563185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163311481818e0" y3="6.383532547824e0" z3="2.020079245887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388538673111e0" y3="7.051869193842e0" z3="1.123294100193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847049539337e0" y3="4.258427941233e0" z3="5.612834821552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613347900233e0" y3="4.957051993445e0" z3="4.656776987578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608777120557e0" y3="6.363244944550e0" z3="3.391249571057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849225258520e0" y3="7.053561596790e0" z3="2.908880951208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229817831100e1" y3="4.260586903997e0" z3="5.167645708420e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107549614769e1" y3="4.972962083469e0" z3="6.280720150157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105777115267e1" y3="6.394134296666e0" z3="5.055826474993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230499106172e1" y3="7.120530649271e0" z3="4.208051658809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475225270479e1" y3="4.309953891568e0" z3="2.181403201984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354455509611e1" y3="4.988323213691e0" z3="4.451202852007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354263905750e1" y3="6.399798643498e0" z3="4.994309004038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477321609622e1" y3="7.098685276227e0" z3="3.929781121237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721964772189e1" y3="4.272473089948e0" z3="3.943408099266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598437152238e1" y3="4.990554352766e0" z3="1.758017977724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597697238581e1" y3="6.389138221231e0" z3="2.592112843913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718938715778e1" y3="7.133595978049e0" z3="-2.567539029170e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967840527327e1" y3="4.273470747287e0" z3="1.253425124519e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843636850330e1" y3="4.938629333939e0" z3="1.467159206262e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848549642540e1" y3="6.387186225007e0" z3="1.351642713258e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968958064134e1" y3="7.106704097930e0" z3="3.941928379482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.323506529414e-2" y3="8.491363648187e0" z3="4.196819981653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221736828844e0" y3="9.222988058525e0" z3="3.928719281713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224925448181e0" y3="1.065693578892e1" z3="2.649515062388e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.084888517254e-2" y3="1.137943147661e1" z3="5.138526223416e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455990052003e0" y3="8.477629320623e0" z3="2.193776908466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201630296129e0" y3="9.167582605621e0" z3="2.395037033053e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216902483584e0" y3="1.063945830665e1" z3="-2.158678618534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489761567490e0" y3="1.136085797200e1" z3="-4.261381698047e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897355629845e0" y3="8.452838438570e0" z3="-3.657172102681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630023011247e0" y3="9.201176602925e0" z3="-2.545582751350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685554066673e0" y3="1.065567668958e1" z3="-6.571815579594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122361973e0" y3="1.134109933186e1" z3="5.530212483363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414952949595e0" y3="8.468246843279e0" z3="-2.444027127278e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156942671739e0" y3="9.226562556901e0" z3="-4.308068511024e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152351669314e0" y3="1.064910558419e1" z3="-6.019565307901e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361490285345e0" y3="1.131868831873e1" z3="1.133058539962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838820287577e0" y3="8.448277626053e0" z3="-1.529663947398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621984301321e0" y3="9.221222774800e0" z3="1.747740350490e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612570986966e0" y3="1.059428128597e1" z3="7.525155652231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857122103851e0" y3="1.131290285983e1" z3="1.082380241357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232494971151e1" y3="8.454868038567e0" z3="6.186167848758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111524491480e1" y3="9.188762325783e0" z3="-2.979428517829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108442830731e1" y3="1.064306968673e1" z3="-6.308309119408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228771056704e1" y3="1.134633193662e1" z3="1.586220126540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479813961992e1" y3="8.500143118559e0" z3="1.534491254660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356468414750e1" y3="9.127024923985e0" z3="-2.213850115949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354604759327e1" y3="1.068403362345e1" z3="-2.936523004354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478092417732e1" y3="1.138185478700e1" z3="-1.149130091319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721733325471e1" y3="8.561787022820e0" z3="2.415669637774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598923215788e1" y3="9.241919846587e0" z3="1.428426226743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599379870450e1" y3="1.066944768551e1" z3="5.031538335428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723058822205e1" y3="1.134381989057e1" z3="1.482722119269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966661795877e1" y3="8.513972859153e0" z3="4.095575495236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843110190459e1" y3="9.233888564743e0" z3="3.401401440134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843308005548e1" y3="1.065939666711e1" z3="3.238009627079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967692127243e1" y3="1.136774266843e1" z3="3.114329956778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.425839062020e-3" y3="1.276137384475e1" z3="-1.899012478645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203386480058e0" y3="1.350447771531e1" z3="1.617315068909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225716431539e0" y3="1.491308320595e1" z3="9.931091359083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.145979008259e-2" y3="1.565126458077e1" z3="-2.802476857159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493198235685e0" y3="1.275716695461e1" z3="2.119805944745e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252509938309e0" y3="1.345639930721e1" z3="-2.969894047619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273530774906e0" y3="1.493584651077e1" z3="-3.335043988820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486512613756e0" y3="1.563342945162e1" z3="1.035762774497e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912109313032e0" y3="1.275366317250e1" z3="2.275530533811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690164120707e0" y3="1.346905246554e1" z3="1.686181419463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682001013452e0" y3="1.490601492107e1" z3="2.285505335043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912224459375e0" y3="1.560533902034e1" z3="3.318967572973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371538774251e0" y3="1.273923540287e1" z3="2.805474962853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147043487395e0" y3="1.345673695891e1" z3="3.195903687871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149901956788e0" y3="1.487591671469e1" z3="3.340769159941e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378664272042e0" y3="1.555186514299e1" z3="2.420062954480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847574509100e0" y3="1.272319598535e1" z3="2.055043166121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599549351632e0" y3="1.344258864239e1" z3="2.620808303141e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581848074775e0" y3="1.484784877118e1" z3="2.033629424911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807197722558e0" y3="1.558231469507e1" z3="-1.417329634710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229575290589e1" y3="1.273941719970e1" z3="2.270462393867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106565758475e1" y3="1.341402244262e1" z3="2.104130489929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109085591477e1" y3="1.483660089616e1" z3="-9.243909175840e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233241673505e1" y3="1.556824114881e1" z3="7.060739494808e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473328932893e1" y3="1.278113838590e1" z3="1.469837654985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352944163756e1" y3="1.346856892956e1" z3="2.385499546143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352433337504e1" y3="1.490406036659e1" z3="2.239172765897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477210126849e1" y3="1.563729932758e1" z3="2.987746162324e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726136893635e1" y3="1.278495678474e1" z3="-5.828231942594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597161331886e1" y3="1.353431303023e1" z3="-2.695679647142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599755597912e1" y3="1.494994687954e1" z3="3.190488273236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721931732105e1" y3="1.563175932245e1" z3="3.960091478044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968646740249e1" y3="1.279231879011e1" z3="2.892143025807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848075744528e1" y3="1.351296307665e1" z3="2.665169730032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846384461997e1" y3="1.491009918292e1" z3="3.505813924339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969245539054e1" y3="1.562183656955e1" z3="3.092967503967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.779674539894e-4" y3="1.711203729946e1" z3="-4.968510241402e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233291032335e0" y3="1.778145230988e1" z3="3.415661691245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220186997266e0" y3="1.919376828055e1" z3="3.328969901889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.828381477079e-2" y3="1.988601066773e1" z3="2.395249249465e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471602171260e0" y3="1.703391857210e1" z3="2.798670384230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266187467792e0" y3="1.778102521844e1" z3="2.197310493532e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.262158560759e0" y3="1.916620993890e1" z3="2.870630334830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503491455596e0" y3="1.987835200122e1" z3="2.715487902873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901150283135e0" y3="1.700960679785e1" z3="3.284357996873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703505051111e0" y3="1.773824180124e1" z3="3.892273930083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716613094417e0" y3="1.916725890878e1" z3="3.247157842877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944117842836e0" y3="1.988363992561e1" z3="1.994704538462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399473429897e0" y3="1.698308406879e1" z3="-7.616530021897e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119990572163e0" y3="1.773392367625e1" z3="-2.483881516089e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161452549691e0" y3="1.918104698414e1" z3="1.731616169885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382644559974e0" y3="1.985753154558e1" z3="1.188019885401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846208331627e0" y3="1.703602882558e1" z3="6.926034109312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639324201038e0" y3="1.773742118753e1" z3="1.102159342905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628577554454e0" y3="1.913547889426e1" z3="1.399819104069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859363259351e0" y3="1.983760922329e1" z3="1.867323522539e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229698384313e1" y3="1.699306055400e1" z3="-2.243860376655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105748804677e1" y3="1.772322786988e1" z3="3.719054169566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108101841516e1" y3="1.912537133125e1" z3="1.531901202303e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231308646227e1" y3="1.985261288743e1" z3="1.601541622239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479277012765e1" y3="1.703449782724e1" z3="2.249167374092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358085736253e1" y3="1.774722737825e1" z3="-1.535309542929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354373072622e1" y3="1.918479246654e1" z3="7.288024513826e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475453550683e1" y3="1.988247465254e1" z3="3.076778731434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722449464803e1" y3="1.705066398014e1" z3="4.292176947298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599940730356e1" y3="1.775274088833e1" z3="3.059714896146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600401451239e1" y3="1.916615444063e1" z3="9.846661931803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721545510094e1" y3="1.984430829658e1" z3="2.974612906911e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968511725436e1" y3="1.706045778343e1" z3="3.889122243714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845131732971e1" y3="1.776807523373e1" z3="4.261260442296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844404647678e1" y3="1.917560969132e1" z3="2.612852790432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967085236816e1" y3="1.989791743691e1" z3="2.075805056002e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.345167049076e-1" y3="1.654813682894e1" z3="-1.409997280550e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.680920068155e0" y3="1.731334899936e1" z3="-1.296808621258e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300447256812e1" y3="1.736091466009e1" z3="-1.443078218860e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.360965360942e0" y3="1.417724700206e1" z3="-1.570417960672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042850764066e1" y3="1.514754334092e1" z3="-1.380989592769e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663693893382e1" y3="1.323952047063e1" z3="-1.294550953541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.144332113474e0" y3="9.744120506199e0" z3="-1.352879454086e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906358290399e0" y3="8.819059758016e0" z3="-1.596620432468e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355492488117e1" y3="9.858734105876e0" z3="-1.470777761672e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.092926573211e0" y3="8.699087582262e0" z3="-1.550337985963e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044378165276e1" y3="8.682421566676e0" z3="-1.479626778635e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789182256303e1" y3="6.798094254962e0" z3="-1.256358622469e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774123196286e0" y3="2.638592985473e0" z3="-1.596889697826e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.539831484216e0" y3="2.647256452727e0" z3="-1.535229338201e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394295854290e1" y3="2.619252967204e0" z3="-1.386923943535e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278063384465e0" y3="1.467248210068e0" z3="-1.475030888606e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779130871375e0" y3="1.521185957221e0" z3="-1.372801810693e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656817958882e1" y3="2.577458988520e-1" z3="-1.642132074090e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0102,-.0088,.0083;-1.1904,.6989,-.1321;-1.1539,2.1455,-.3859;.0338,2.8954,.0118;2.5158,.0015,.0416;1.2689,.6824,-.2606;1.2758,2.1987,-.2052;2.5159,2.8736,.1035;4.9518,.0214,.0108;3.7105,.7253,-.0505;3.6884,2.1486,-.0548;4.9121,2.897,-.2395;7.3794,-.0103,-.0317;6.1838,.6921,-.1384;6.2183,2.1459,-.3661;7.4038,2.8771,.0505;9.8823,-.0133,.1514;8.6535,.6865,-.1981;8.6633,2.1921,-.0646;9.8671,2.8576,.3914;12.3055,-.0044,.2384;11.0686,.7058,.2485;11.0677,2.1438,.3643;12.2775,2.867,.3738;14.7186,.0208,-.061;13.5171,.6994,.0957;13.4694,2.1538,-.0834;14.7411,2.9078,-.1732;17.2411,-.0246,-.3881;15.9345,.7425,-.435;15.9925,2.1723,-.1788;17.1919,2.8411,-.1081;19.6932,.0296,-.0359;18.4663,.7436,-.193;18.4248,2.1211,-.1943;19.6592,2.8857,-.3238;.0156,4.2449,.3034;-1.2344,4.9552,.3505;-1.2286,6.3807,.534;.0014,7.0916,.5727;2.4953,4.2745,.335;1.2566,4.9766,.4435;1.2449,6.374,.5386;2.4767,7.1114,.4145;4.9359,4.2862,.1884;3.7201,4.9777,.3669;3.7288,6.4008,.3428;4.9268,7.0703,.1002;7.3875,4.2401,.2827;6.1504,4.9617,.2644;6.1633,6.3835,.202;7.3885,7.0519,.1123;9.847,4.2584,.5613;8.6133,4.9571,.4657;8.6088,6.3632,.3391;9.8492,7.0536,.2909;12.2982,4.2606,.5168;11.0755,4.973,.6281;11.0578,6.3941,.5056;12.305,7.1205,.4208;14.7523,4.31,.2181;13.5446,4.9883,.4451;13.5426,6.3998,.4994;14.7732,7.0987,.393;17.2196,4.2725,.0394;15.9844,4.9906,.1758;15.977,6.3891,.2592;17.1894,7.1336,-.0257;19.6784,4.2735,.1253;18.4364,4.9386,.1467;18.4855,6.3872,.0135;19.6896,7.1067,.3942;-.0232,8.4914,.4197;-1.2217,9.223,.3929;-1.2249,10.6569,.265;-.0208,11.3794,.0514;2.456,8.4776,.2194;1.2016,9.1676,.024;1.2169,10.6395,-.2159;2.4898,11.3609,-.0426;4.8974,8.4528,-.3657;3.63,9.2012,-.2546;3.6856,10.6557,-.0657;4.9141,11.3411,.0553;7.415,8.4682,-.2444;6.1569,9.2266,-.4308;6.1524,10.6491,-.0602;7.3615,11.3187,.1133;9.8388,8.4483,-.153;8.622,9.2212,.0175;8.6126,10.5943,.0753;9.8571,11.3129,.1082;12.3249,8.4549,.0619;11.1152,9.1888,-.2979;11.0844,10.6431,-.0631;12.2877,11.3463,.0159;14.7981,8.5001,.1534;13.5647,9.127,-.2214;13.546,10.684,-.2937;14.7809,11.3819,-.0115;17.2173,8.5618,.2416;15.9892,9.2419,.1428;15.9938,10.6694,.0503;17.2306,11.3438,.1483;19.6666,8.514,.4096;18.4311,9.2339,.3401;18.4331,10.6594,.3238;19.6769,11.3677,.3114;-.0084,12.7614,-.019;-1.2034,13.5045,.1617;-1.2257,14.9131,.0993;-.0215,15.6513,-.2802;2.4932,12.7572,.0212;1.2525,13.4564,-.297;1.2735,14.9358,-.3335;2.4865,15.6334,.1036;4.9121,12.7537,.2276;3.6902,13.4691,.1686;3.682,14.906,.2286;4.9122,15.6053,.3319;7.3715,12.7392,.2805;6.147,13.4567,.3196;6.1499,14.8759,.3341;7.3787,15.5519,.242;9.8476,12.7232,.2055;8.5995,13.4426,.2621;8.5818,14.8478,.2034;9.8072,15.5823,-.1417;12.2958,12.7394,.227;11.0657,13.414,.2104;11.0909,14.8366,-.0924;12.3324,15.5682,.0706;14.7333,12.7811,.147;13.5294,13.4686,.2385;13.5243,14.9041,.2239;14.7721,15.6373,.2988;17.2614,12.785,-.0583;15.9716,13.5343,-.027;15.9976,14.9499,.319;17.2193,15.6318,.396;19.6865,12.7923,.2892;18.4808,13.513,.2665;18.4638,14.9101,.3506;19.6925,15.6218,.3093;-.0002,17.112,-.0497;-1.2333,17.7815,.3416;-1.2202,19.1938,.3329;.0183,19.886,.2395;2.4716,17.0339,.2799;1.2662,17.781,.2197;1.2622,19.1662,.2871;2.5035,19.8784,.2715;4.9012,17.0096,.3284;3.7035,17.7382,.3892;3.7166,19.1673,.3247;4.9441,19.8836,.1995;7.3995,16.9831,-.0762;6.12,17.7339,-.0025;6.1615,19.181,.1732;7.3826,19.8575,.1188;9.8462,17.036,.0693;8.6393,17.7374,.1102;8.6286,19.1355,.14;9.8594,19.8376,.1867;12.297,16.9931,-.2244;11.0575,17.7232,.0372;11.081,19.1254,.1532;12.3131,19.8526,.1602;14.7928,17.0345,.2249;13.5809,17.7472,-.1535;13.5437,19.1848,.0729;14.7545,19.8825,.0308;17.2245,17.0507,.4292;15.9994,17.7527,.306;16.004,19.1662,.0985;17.2155,19.8443,.0297;19.6851,17.0605,.3889;18.4513,17.7681,.4261;18.444,19.1756,.2613;19.6709,19.8979,.2076;-.1345,16.5481,-1.41;6.6809,17.3133,-1.2968;13.0045,17.3609,-1.4431;1.361,14.1772,-1.5704;10.4285,15.1475,-1.381;16.6369,13.2395,-1.2946;1.1443,9.7441,-1.3529;6.9064,8.8191,-1.5966;13.5549,9.8587,-1.4708;4.0929,8.6991,-1.5503;10.4438,8.6824,-1.4796;17.8918,6.7981,-1.2564;-1.7741,2.6386,-1.5969;5.5398,2.6473,-1.5352;13.943,2.6193,-1.3869;1.2781,1.4672,-1.475;8.7791,1.5212,-1.3728;16.5682,.2577,-1.6421;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6479142</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6381281</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0337700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6553075</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6332749</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0088996</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6440240</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6375250</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292194</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6405916</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6368287</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272858</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6375768</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6365513</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0282859</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6373000</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6368137</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287971</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6372081</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6369492</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288646</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6371634</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6370067</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289013</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6370670</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6370761</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289190</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.636933</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">7.593434649352e-3 1.763390361915e-3 5.705377967295e-3 4.607547447253e-3 8.769200441299e-4 -8.674543520768e-3 -1.488188067723e-2 6.543257417155e-3 4.950091425685e-3 -1.050906974123e-2 8.492994410883e-3 1.230858245888e-3 -1.614163705629e-2 -6.832140936556e-3 -4.001634997687e-3 -1.727922064308e-3 -1.577202269926e-2 -9.482090489036e-3 3.906875683653e-2 -1.506286657662e-2 -1.092201660831e-2 1.049212335481e-2 1.662310011553e-3 -6.984438057790e-3 -7.484258117079e-3 2.188336521704e-3 1.703621481207e-2 1.709193816555e-2 -5.660236656552e-3 7.939581148535e-3 -1.363510285767e-2 -6.226613371813e-3 -1.486765262544e-2 -1.054285181191e-2 -5.684670151722e-3 -4.517589441301e-3 6.945954997725e-4 -3.071745364108e-3 -9.899156485537e-3 1.071308047683e-2 3.002595333555e-2 1.601451631978e-2 3.495304948661e-3 2.916771155884e-2 1.729437272957e-2 -1.060180026782e-2 3.212134305637e-3 -5.782345153595e-4 -5.472326085206e-3 9.619971153122e-3 
-1.175938969791e-2 -1.657776514254e-2 2.671815575328e-2 2.362118458752e-3 -1.484910408885e-2 -1.005959770925e-2 4.193640622131e-3 -9.551684969082e-4 1.866975493645e-3 2.918120775196e-3 8.222061928548e-3 3.177399068296e-3 2.291467910369e-2 -1.773843111628e-2 -1.803817776695e-2 -4.918069869731e-3 2.083186851209e-2 1.413139837382e-2 -7.818177829312e-4 9.364984521144e-3 1.085842968604e-2 -8.140566783828e-4 -9.197229118359e-3 -2.492835172595e-2 -5.564118424842e-3 -9.138751264209e-3 -1.235923328293e-2 -6.330656759837e-3 4.830498437095e-3 -1.718370462257e-2 -4.613347519725e-3 1.557687356017e-3 -1.038361707600e-2 2.324049625626e-3 9.295980827870e-3 -1.424667504953e-2 9.792254305473e-3 -7.780025300452e-3 9.835864975994e-4 -1.200145953891e-2 -1.942825841275e-2 3.727052963486e-2 -3.019821515156e-2 6.274272186279e-3 -5.204857649766e-3 -7.536051868039e-3 -1.354506986820e-2 -1.662938014627e-2 3.464682248750e-3 3.841199819481e-3 -1.959160949382e-3 1.422813498108e-3 -1.215943887313e-3 -2.007540626403e-3 -6.441598882490e-3 
-6.634190701249e-3 3.045734875324e-3 2.301034549150e-2 4.950628625667e-4 -3.346306031480e-3 5.643461585050e-3 -2.087353560528e-2 3.007527621621e-3 -2.159517708659e-2 -2.467116404050e-4 -1.291987131550e-2 -1.841040899592e-2 -1.027680991704e-2 1.020413277298e-2 1.087169853478e-3 2.777226078350e-2 -1.433509036057e-2 2.831508088360e-2 -3.710960397361e-2 -4.693264822042e-3 -1.216686470439e-2 4.385198721747e-3 1.413122779653e-2 -6.468853265717e-3 1.315147154297e-2 3.949645796922e-3 -1.600963353790e-2 3.504372002396e-2 1.906973502227e-4 -4.050426659622e-4 -2.980372277553e-2 1.464850373101e-4 1.730845499611e-2 2.726096612611e-2 -3.672350791699e-4 5.584806436223e-3 -8.210748600936e-3 2.675043740420e-3 -1.620116684143e-3 2.022918508885e-2 -1.995286378195e-2 2.376844918507e-4 2.208477683517e-3 -4.665748051458e-4 -7.051807517382e-3 1.611015952553e-2 -8.373962074612e-3 -7.590615093410e-3 1.493120116486e-2 5.877660628088e-3 -1.757860834151e-2 -2.987192111997e-2 7.283873838524e-3 6.387683647064e-3 1.368913829514e-3 
-6.723533518390e-3 4.495266564580e-3 -3.735923864740e-3 1.031941611161e-2 6.871666257949e-3 9.028100609604e-3 -9.304758069294e-4 4.048486402541e-3 -2.073805871963e-2 -6.423155618197e-3 1.324649441873e-2 -4.041954798589e-3 2.227313484386e-2 3.907498177283e-3 -6.059440763145e-3 -3.627717159924e-3 -1.687998526647e-2 -8.536243850021e-3 3.073513802100e-3 -8.730540119909e-3 2.825758159003e-2 -6.719369572503e-3 5.116295446595e-3 1.871704501566e-3 -3.601606422659e-2 -8.678245373462e-3 4.032744671407e-3 -7.194262454406e-3 -3.736371639766e-3 -5.139252378199e-3 5.119594961599e-2 -1.484062209106e-2 -2.285749521156e-3 -7.489871177742e-3 2.491891387502e-2 3.898409216451e-3 1.150893704462e-2 2.085773772173e-2 2.325612537411e-2 5.313504684482e-4 1.280935068148e-2 6.104161826150e-5 -4.672802635670e-3 1.176374686961e-2 1.622500304198e-2 5.464096773985e-3 -1.136447633524e-2 -1.005662857549e-2 -2.359720431081e-3 -9.794823721205e-3 1.640369555643e-2 9.761036558394e-4 -2.498881246673e-2 -1.658608842544e-3 -2.007033663981e-3 
-1.509233952647e-2 -1.004382579449e-2 1.473132621621e-2 -6.427073838472e-3 -1.844007471883e-2 -5.191663270803e-3 7.588889065725e-3 1.176572285444e-2 3.060766240257e-3 3.261148020064e-2 6.103377271914e-4 9.566853958376e-3 2.348361288344e-2 -3.012727168349e-4 -9.430559769816e-3 -2.024164497765e-2 8.006030143169e-3 6.299886290174e-4 -1.767664668902e-2 -6.300263616715e-3 -2.017572913357e-2 -1.150878801635e-2 -2.238250806744e-2 -1.130939482327e-2 -1.044407803075e-2 4.153965055157e-3 1.937553030182e-2 -2.738409322440e-2 -9.602163898014e-3 1.069467344810e-2 -3.176904074277e-2 1.356597303561e-2 2.443394462684e-3 4.269903854020e-3 2.325682196176e-2 -9.400171385039e-3 2.470500587700e-2 2.513722839748e-3 -3.041563281935e-2 -2.355262371535e-2 -3.219312096196e-3 1.942672954431e-2 2.271965960891e-2 -1.611525546940e-2 -2.309813539239e-2 -3.435894868665e-2 -6.742766342187e-3 -2.386487771557e-2 -1.403254992290e-2 2.662273609698e-2 1.220558322040e-2 -1.008339705339e-2 -3.658769857375e-2 2.134300650288e-3 -3.728652854973e-3 
-2.779709127658e-3 2.911300288171e-3 6.193499549401e-3 4.035811261730e-2 4.340038839369e-3 -1.301718069313e-2 2.215487830735e-3 -6.312380202593e-3 1.744417991511e-2 1.401886215938e-3 1.394324922465e-2 1.552825101831e-2 -6.254839623182e-3 -5.089857691352e-3 9.134944276195e-3 -7.882930733496e-3 8.682820531727e-4 -4.487072375793e-3 4.905142680361e-4 8.930696648234e-3 -8.812610154200e-3 1.103158671596e-2 2.545921568739e-3 -1.353129888297e-2 -4.137338909987e-3 1.105880654376e-2 -1.459388467615e-2 -2.388485175122e-2 -8.717219737346e-3 -4.368686181542e-3 7.748451651329e-3 2.573133629216e-4 -7.299078118329e-3 -1.411926644495e-2 -5.968180560327e-3 -9.397200705231e-3 1.767994508011e-2 -2.405786153596e-2 1.159531532496e-2 -1.235846502473e-2 5.661788482430e-3 6.237992282124e-3 -9.443358113044e-3 1.012610981411e-2 2.350709598314e-2 -2.535514533817e-2 -9.034799352229e-3 1.913723633880e-2 1.057308416316e-3 8.451295503612e-3 1.948854867196e-2 -1.221485681406e-2 -1.159371916309e-2 1.056169201652e-2 -2.133705752209e-3 
-3.751461640676e-3 6.628187877405e-3 2.974422631154e-2 -1.231089519561e-2 -8.324394329389e-3 -7.494847529051e-3 3.743611599139e-3 -3.419215831134e-3 -5.820095557422e-3 -1.183517381390e-2 1.554811744666e-2 -1.624641899630e-2 -3.613457771552e-2 1.459519222661e-2 -5.029051718394e-3 1.142352757544e-2 -5.320094005993e-3 5.297724581828e-3 -1.870297972775e-2 -1.618719733936e-3 -6.262437300090e-3 7.132522673304e-3 -1.650299672016e-2 2.336947079910e-2 -4.011040270648e-2 -5.937272732583e-4 8.477652074835e-3 6.367896982267e-3 9.859052246703e-3 -1.404585267935e-2 4.012293195778e-2 -6.355621367133e-3 5.571789449803e-4 -7.311003707977e-3 -6.869899475945e-3 -6.551650983267e-3 1.705310660328e-2 -1.635893549862e-2 1.962487809618e-3 -1.093244454243e-2 -8.634135135308e-3 1.187181111852e-2 -2.747184233227e-4 6.568808151017e-3 5.326536991848e-3 -3.805354785135e-3 -2.582745317326e-2 -2.385835788326e-2 4.787708915368e-3 -3.439101440067e-2 8.091462571614e-3 5.620472265967e-3 -4.101982718582e-3 2.888356934221e-2 -1.456738407772e-2 
3.119857339629e-3 -3.312622877565e-4 -2.967060579180e-2 1.038164119838e-2 -1.859959202424e-2 -7.583666693441e-3 -3.171597848653e-3 1.846929835575e-2 2.393321165674e-2 -2.506892598112e-2 2.905735172302e-2 -3.515113784060e-3 9.202852529771e-3 7.912051742229e-3 3.148191349479e-3 -6.697053639229e-3 9.023640202538e-3 2.526773320068e-3 2.395910673922e-2 8.879511553884e-3 -7.732826505258e-3 1.369664896874e-2 -1.078965679415e-2 2.963323527273e-2 2.243539965055e-2 2.118606708816e-3 5.810430948276e-3 -5.597025522593e-5 1.438225274733e-2 2.309137218657e-2 2.500207679501e-2 -9.244637405097e-3 -9.831227757420e-3 9.497043757887e-3 2.951008487532e-3 -8.300942895141e-3 -1.054462769251e-2 9.777748938643e-3 -5.856678726007e-3 -4.642184759307e-3 -1.338046404371e-2 -1.376051391463e-3 9.786118046208e-3 2.941818870559e-3 8.290890026939e-3 -7.998167970974e-3 -1.274507390295e-2 1.103890227130e-2 -6.354269995218e-3 -1.638995015393e-2 -2.634541396009e-2 2.854457264234e-3 -1.423620277415e-2 -2.367248094723e-2 1.530094294727e-2 
-4.840489389341e-3 1.197109543914e-2 5.112336541008e-3 -2.509221987385e-3 7.285350692828e-3 -6.780124266105e-3 1.910794104433e-2 -8.639301133322e-3 3.922998573854e-3 9.598586772425e-3 1.700690435509e-2 -1.433796365133e-2 2.067121463436e-2 -9.008424985345e-3 -1.216688410570e-2 1.131816500472e-2 6.887456553287e-3 3.733660922821e-3 2.357364238416e-3 -9.326871853182e-3 -1.149595604397e-2 -7.759986339021e-5 7.980764338793e-3 -1.258249286424e-2 2.094429667182e-2 -1.795707598073e-2 -8.480900030488e-3 2.992228788809e-3 4.983361599782e-3 -1.302903485770e-2 3.374822635601e-3 -4.696683004902e-4 1.063934860906e-2 -2.286534394198e-2 1.145399156543e-2 1.666822041171e-2 -1.919953544196e-2 2.478681137872e-2 1.724310410568e-2 -3.177084583454e-3 -7.592466128825e-3 5.430365671339e-3 -1.553635327357e-2 -1.371762381536e-2 -2.167086501611e-3 2.025648508964e-2 -1.363034418997e-2 5.543036940081e-3 -1.843166275356e-2 2.063950933325e-2 1.906906441035e-2 2.899599657342e-3 1.961242374195e-2 1.515151149023e-2 -1.460217275343e-2 
-2.240796255496e-3 3.283200924225e-3 -4.043557062817e-3 -2.090282164743e-4 3.709020605405e-5 6.061315661422e-3 1.149903380512e-2 -1.140435382995e-2 -4.176185928132e-3 2.219924670750e-2 2.412609715853e-2 9.679887323401e-3 1.527500201269e-2 2.638203525426e-2 -8.962300651338e-3 2.007321761140e-4 2.356153079347e-3 1.159739135177e-3 -3.564039691099e-3 -6.540351478110e-3 3.689701021681e-3 3.320622714026e-2 -1.097642699917e-2 1.528729302647e-2 -2.021277818961e-2 -7.771825321762e-3 1.333432196232e-2 1.273884557165e-4 2.016701831922e-2 -5.067001808897e-3 -1.003914812860e-2 5.432468159148e-3 -7.979824472907e-3 2.971926641647e-2 4.637811292221e-3 -9.628726857104e-3 -6.106156824542e-3 1.421201081385e-2 1.354830046778e-2 9.627139397355e-3 -1.851510953567e-4 -1.316813832200e-2 5.689260350512e-3 1.911785367731e-3 -7.528344819333e-3 -5.380652512120e-3 5.679514513499e-3 -1.373654525358e-2 -2.211111495840e-3 1.005801851305e-2 -3.002633211297e-3 1.614959797707e-2 -1.963942311843e-3 2.463907570872e-2 1.714853413471e-2 
3.348372663341e-3 -2.563805613782e-3 1.790582281857e-2 -1.801547052461e-2 -2.842145188450e-3 4.158261800871e-4 1.773953393094e-2 -1.059951644486e-2 9.768777253716e-3 -8.277434072290e-3 -2.587750911244e-3 -2.682458874602e-2 -7.214164604351e-3 -1.664473604559e-2 2.664638352404e-2 2.613827170099e-3 -1.656394173948e-2 1.383999440981e-2 1.151035952715e-2 4.846358865036e-3 2.184281567055e-2 1.521511362572e-2 3.201999760070e-2 -2.698397719514e-3 1.605521099392e-2 -1.941598008253e-2 -1.219500074464e-3 -2.303727972621e-2 6.490269540864e-4 3.043250456653e-4 1.891433119184e-2 -2.025017096374e-2 1.874873433120e-2 -2.167038470677e-2 1.710824967920e-2 -6.156300748029e-3 2.451306755654e-3 -1.807704609251e-2 1.727037066990e-2 -1.147178641196e-2 1.175330947983e-2 -2.070364533137e-3 2.685169740820e-2 -9.406293553134e-3 -1.171358285241e-2 6.737246117456e-3 -5.581626581278e-3 -3.859287214209e-3 -1.942203622942e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-4.825494526420e-2 1.196360036556e-1 7.604105472665e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.119594961599e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.408991961343e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.119594961599e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015941811187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954680445154e-1 5.086172293681e-1 4.660727585317e-1 7.499418245790e-1 4.556775020936e-1 4.991535636440e-1 1.896361103860e-1 4.876088359112e-1 4.886675883439e-2 3.141344656728e-2 6.816916190841e-3 3.118472419736e-2 4.548409636804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022590919751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026228641454e-1 5.037189931036e-1 4.683670760320e-1 7.632095293176e-1 4.580548425545e-1 4.728043260581e-1 1.835347540729e-1 5.077960633626e-1 4.624134091699e-2 2.654253148402e-2 5.725200638898e-3 3.508264592358e-2 4.889075214055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989101052157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903678982136e-1 5.854817253134e-1 3.922566438787e-1 5.805250929297e-1 4.013416706511e-1 5.359439873053e-1 3.052906805720e-1 5.089867780137e-1 4.957726260756e-2 6.446564136189e-2 6.190414560525e-2 5.667913244141e-2 5.628039326295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033485644826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.155434280816e-1 4.989781344968e-1 4.700019164650e-1 7.513020265555e-1 4.928571209300e-1 4.934572962643e-1 1.960960680369e-1 4.560287396365e-1 4.795950436778e-2 2.828814233925e-2 1.253512419995e-2 2.584197068683e-2 4.459617276531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012869037774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951625248157e-1 5.087447209363e-1 4.557539669857e-1 7.562376066078e-1 4.583366721363e-1 5.010965370674e-1 1.896775345716e-1 4.872714152222e-1 4.756726720846e-2 3.037625004232e-2 6.715054093681e-3 2.947950224613e-2 4.644998584015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996534303231e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003005371711e-1 5.810962753680e-1 4.043436624117e-1 5.922548285596e-1 3.974357522004e-1 4.870834545110e-1 2.935255055649e-1 5.556705053508e-1 5.627577712470e-2 5.557288477329e-2 6.062287317000e-2 6.274706469698e-2 4.960518232851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983712428631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967784669104e-1 5.839575440318e-1 3.970522238339e-1 5.829030566045e-1 3.881696908664e-1 4.994561367340e-1 2.885554390306e-1 5.642221589987e-1 5.348112241907e-2 5.028706969803e-2 6.444795683502e-2 6.419526683208e-2 5.020629583638e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017324438946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909979467060e-1 5.101053798308e-1 4.582174794908e-1 7.590494751116e-1 4.594017779077e-1 4.963280220718e-1 1.920106518121e-1 4.872757604372e-1 4.757406815790e-2 3.151832234163e-2 7.077748049616e-3 3.079445046898e-2 4.697335655988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989293385272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801009133026e-1 5.177225002799e-1 4.566760361480e-1 7.507300135654e-1 4.328286479490e-1 4.961747363310e-1 1.814489131039e-1 5.111652979918e-1 4.709925967731e-2 3.060249860104e-2 3.861014890208e-3 3.422436657893e-2 4.665918685297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998713037334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760410977481e-1 5.203187740809e-1 4.439705618221e-1 7.529790774922e-1 4.534358300962e-1 5.030929691044e-1 1.796302028008e-1 5.014835841098e-1 4.662733276218e-2 3.501824800767e-2 3.444330620275e-3 3.420349153988e-2 4.846753714960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009095540687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955289985551e-1 5.096681203924e-1 4.287023308357e-1 7.476346651766e-1 4.724790016185e-1 5.156300692329e-1 1.883721302803e-1 4.853558288552e-1 4.652000490466e-2 3.477803408243e-2 6.511501831773e-3 2.885276635447e-2 4.906208856691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974464129096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923354417340e-1 5.841249370368e-1 4.071511525406e-1 5.711542766526e-1 3.820277509782e-1 5.391299375148e-1 2.982819389011e-1 5.221433040652e-1 4.952396848010e-2 5.686769916500e-2 6.796805716902e-2 5.309176631470e-2 5.066389854356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019516762457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978396294976e-1 5.064197768960e-1 4.623761098067e-1 7.689799680314e-1 4.515578342545e-1 4.987981513836e-1 1.798024975820e-1 4.920145979624e-1 4.826290399416e-2 3.180904067977e-2 4.306338574788e-3 3.046450472624e-2 4.688540906824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019745156655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004831315541e-1 5.051840749083e-1 4.671244547292e-1 7.592977206205e-1 4.608944785086e-1 4.735827319885e-1 1.839831025300e-1 5.072315362823e-1 4.533522826309e-2 2.701745466275e-2 5.263016838029e-3 3.567736550088e-2 4.867086026862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996336795989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933775641752e-1 5.822531951480e-1 3.952588054408e-1 5.935114174749e-1 4.105302753035e-1 5.321716953830e-1 3.040346890515e-1 4.966185423576e-1 5.045013452390e-2 6.339731501700e-2 5.963650257558e-2 5.801111368839e-2 5.708554584956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033397909671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157221410764e-1 4.982276228276e-1 4.678591411979e-1 7.559511038827e-1 4.804792588875e-1 4.951005203122e-1 1.966851811818e-1 4.631600394808e-1 4.772461666843e-2 2.969580155307e-2 1.120360676992e-2 2.553471848621e-2 4.605415734649e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013317413325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948408651716e-1 5.099839515797e-1 4.532028286627e-1 7.554154398912e-1 4.679619143319e-1 5.059771633854e-1 1.850358209538e-1 4.797496092543e-1 4.730663619335e-2 3.290410467678e-2 5.870525305808e-3 2.855247956012e-2 4.651607435791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992813678326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968781016546e-1 5.829112210087e-1 3.896014893046e-1 6.001397672585e-1 3.971583345839e-1 4.962387438892e-1 2.921755325046e-1 5.530347257073e-1 5.816101962476e-2 5.867912553451e-2 5.666584301308e-2 6.078668304971e-2 5.038309119278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979367811278e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961267473767e-1 5.844011708218e-1 4.079960931290e-1 5.649180239668e-1 3.920569164405e-1 4.982550115471e-1 2.964638300627e-1 5.588918419481e-1 5.122453092251e-2 4.672908860317e-2 6.897308028812e-2 6.464213924642e-2 4.868933692474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012945690715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899609513285e-1 5.115101925691e-1 4.619753341801e-1 7.475207578114e-1 4.666475840626e-1 4.973475364830e-1 1.977612879921e-1 4.785284189704e-1 4.773261251566e-2 3.059636641331e-2 8.376041578793e-3 2.925050227743e-2 4.573810453250e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997334785005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791242347277e-1 5.182671668809e-1 4.476523521659e-1 7.605411674759e-1 4.447798015659e-1 5.061175995213e-1 1.746283095235e-1 5.022284806595e-1 4.793743134393e-2 3.250195787903e-2 2.096875995008e-3 3.461658631405e-2 4.684282095207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999773441264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823064475938e-1 5.165487380787e-1 4.443098490150e-1 7.552838467367e-1 4.501224531645e-1 5.004042813799e-1 1.791319848047e-1 5.058949649351e-1 4.561758947285e-2 3.345184133847e-2 3.056981600638e-3 3.483162898610e-2 4.881283415784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994544814744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781663431846e-1 5.196371400723e-1 4.381315530239e-1 7.477801419315e-1 4.473566473171e-1 5.058790142654e-1 1.812860333169e-1 5.085345802630e-1 4.560014726437e-2 3.336041389811e-2 3.009607970939e-3 3.563152500135e-2 5.017166723501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015764561314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946745307483e-1 5.096879295942e-1 4.519475707348e-1 7.537671352727e-1 4.880076857994e-1 5.029353776488e-1 1.893179478064e-1 4.653330514375e-1 4.659552427837e-2 3.222954882196e-2 8.303221748532e-3 2.661413015607e-2 4.635090726735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011349218969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974799924325e-1 5.081796698780e-1 4.518340093553e-1 7.384958756063e-1 4.728023203975e-1 5.014580135457e-1 1.955284207455e-1 4.830052375360e-1 4.651847105189e-2 3.411179631379e-2 7.514343164841e-3 2.719522309241e-2 4.722584584969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024370616143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990689888700e-1 5.052924437962e-1 4.659710506688e-1 7.724685390674e-1 4.551730710878e-1 4.780677087369e-1 1.796759812456e-1 5.064495870760e-1 4.655374331968e-2 2.654148270087e-2 5.278179794479e-3 3.480177181670e-2 4.902806796236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985692548291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933404922636e-1 5.873581051993e-1 3.869094000397e-1 5.597067539808e-1 4.258963777514e-1 5.431382187134e-1 3.006621290634e-1 5.067599052333e-1 4.701136274726e-2 6.389138363616e-2 6.847066918069e-2 4.990410376319e-2 5.264364671856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974540347254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884952366854e-1 5.893293404073e-1 4.009285956846e-1 5.944062814668e-1 3.656130676596e-1 5.416773536450e-1 2.847469128212e-1 5.295509245125e-1 5.241650780083e-2 5.413790804007e-2 5.435914769646e-2 6.588595824965e-2 5.299311258411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983355663587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987349894897e-1 5.802485086362e-1 4.041655040859e-1 5.853842498010e-1 3.990071452345e-1 5.338004109630e-1 2.961854489488e-1 5.078474929721e-1 5.007460203657e-2 5.721830903736e-2 6.443168748775e-2 5.456536329537e-2 5.169195159920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991975932476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947269435530e-1 5.811471672232e-1 3.983079753638e-1 5.874221393349e-1 4.062571444394e-1 5.320380190784e-1 3.022631970617e-1 5.047352294450e-1 5.029533427347e-2 6.452133024894e-2 6.084821222922e-2 5.462346697630e-2 5.478977324816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033308735521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163568197472e-1 4.969358201898e-1 4.645227105006e-1 7.802453086825e-1 4.639516742751e-1 4.763357491536e-1 1.737420534192e-1 5.012223277365e-1 4.705158718043e-2 2.677010042281e-2 5.977911128657e-3 3.191839234174e-2 4.827828074263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000018932908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764686538907e-1 5.174514495976e-1 4.477895927066e-1 7.540591405546e-1 4.462943886846e-1 4.970320649551e-1 1.830731003830e-1 5.089217231767e-1 4.634136722013e-2 3.391730193286e-2 2.608916649139e-3 3.781367889082e-2 4.824755426615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994459813100e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792558002899e-1 5.174969238166e-1 4.573955942544e-1 7.466466575579e-1 4.371026777124e-1 4.939542691506e-1 1.855256011441e-1 5.108632425024e-1 4.690612074454e-2 3.201084529117e-2 4.354875035715e-3 3.600835992989e-2 4.693884566989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012000364504e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933358242862e-1 5.097112836452e-1 4.405693913779e-1 7.559940543429e-1 4.707405254991e-1 5.154795103320e-1 1.848289231728e-1 4.779192327967e-1 4.961239664597e-2 3.499169583203e-2 5.347597881180e-3 2.769940049142e-2 4.577052820046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009960529787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977834953743e-1 5.079610374181e-1 4.420571090627e-1 7.599269976550e-1 4.628669069068e-1 5.150202949003e-1 1.794546188041e-1 4.825810533357e-1 4.984651427358e-2 3.363148471319e-2 4.715751011484e-3 2.859803264254e-2 4.551723368953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974260544905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910889414521e-1 5.859593355530e-1 4.049998164616e-1 5.743094139520e-1 3.841225221392e-1 5.358939380090e-1 2.971095921881e-1 5.231453259376e-1 5.062162451282e-2 5.657722891115e-2 6.456961389660e-2 5.509186080467e-2 5.077133108683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995525738511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813551981190e-1 5.156654745433e-1 4.621881780961e-1 7.500216237927e-1 4.464997699943e-1 4.915879364066e-1 1.883107598303e-1 4.948202983129e-1 4.800924631827e-2 3.394563459936e-2 5.161118611010e-3 3.267762029491e-2 4.528287959185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997380672768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839679918564e-1 5.147351803934e-1 4.511774503755e-1 7.586986565037e-1 4.552724164179e-1 4.915958784953e-1 1.811030196313e-1 4.982390425049e-1 4.628226936189e-2 3.141443087104e-2 4.620086341011e-3 3.358043917262e-2 4.669381084288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000350537533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800747499538e-1 5.177858958743e-1 4.502018723343e-1 7.602855153171e-1 4.586995675944e-1 4.966343147229e-1 1.759537204902e-1 4.960841078751e-1 4.621609153239e-2 3.400030082661e-2 2.772002793086e-3 3.377066397092e-2 4.787173424807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996196648346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829275057143e-1 5.166637625989e-1 4.551172259884e-1 7.630292324607e-1 4.441684379749e-1 4.962957550834e-1 1.725368112894e-1 5.015073668393e-1 4.759444534762e-2 3.499479946350e-2 1.943433062437e-3 3.281578444495e-2 4.660208807880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000668241317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830318472174e-1 5.146534065033e-1 4.523842165444e-1 7.641393457872e-1 4.473193940597e-1 4.923844273024e-1 1.770495774484e-1 5.048141182670e-1 4.589942569149e-2 3.415979743006e-2 3.483143271666e-3 3.362534479579e-2 4.772419699818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998114339406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871299145249e-1 5.138532220393e-1 4.514543563578e-1 7.646772741565e-1 4.532897521265e-1 5.033541039782e-1 1.686030980653e-1 4.921805942051e-1 4.843020042602e-2 3.501148510210e-2 2.887938319759e-3 3.218934343547e-2 4.505305666855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000949942934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869642269265e-1 5.134727329384e-1 4.484663235079e-1 7.704999356308e-1 4.552777124307e-1 5.043863321497e-1 1.685366558935e-1 4.903839680275e-1 4.839310527636e-2 3.545223425262e-2 2.095502586441e-3 3.176046270354e-2 4.526075061005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992048047695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803734342635e-1 5.168777258386e-1 4.514604424015e-1 7.462919919597e-1 4.468171762484e-1 5.022759055012e-1 1.887781955434e-1 4.940795306236e-1 4.880583049652e-2 3.555492917358e-2 3.676650924029e-3 3.153554383982e-2 4.552069088090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013292393335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922757214592e-1 5.098536045719e-1 4.824033180603e-1 7.408548442335e-1 4.410722193023e-1 4.623863125577e-1 2.002971349549e-1 5.221651995812e-1 4.537717632816e-2 2.458560033228e-2 8.266886456262e-3 3.580811742676e-2 4.794625807066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999698834853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783612540445e-1 5.179762883492e-1 4.454881064020e-1 7.602970593934e-1 4.456642068471e-1 5.026584335265e-1 1.760974250546e-1 5.066076062601e-1 4.727031784534e-2 3.343272217075e-2 2.302760043697e-3 3.596093010567e-2 4.758172480994e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992901363190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804512535799e-1 5.186093698780e-1 4.474551083576e-1 7.456913938072e-1 4.475842594720e-1 4.996996994349e-1 1.836835098042e-1 5.053605833568e-1 4.703462927212e-2 3.293531868535e-2 4.202335675392e-3 3.285574203635e-2 4.733815983051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014564131084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986598089335e-1 5.058593134658e-1 4.952358666721e-1 7.351603836747e-1 4.475656315782e-1 4.510886524162e-1 2.043703520314e-1 5.152046791881e-1 4.492442753957e-2 2.438137032787e-2 9.922933484494e-3 3.505365273508e-2 4.713705903742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994670469127e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767897539822e-1 5.186935788730e-1 4.497114390365e-1 7.427424005595e-1 4.424119386213e-1 5.039752159061e-1 1.915521373499e-1 5.019225289451e-1 4.840805012084e-2 3.520964528719e-2 4.652440974804e-3 3.274316387948e-2 4.585817559061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991808513935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760040222265e-1 5.215338465659e-1 4.408299656333e-1 7.497749990990e-1 4.426975255574e-1 5.056903529276e-1 1.783395899815e-1 5.118448767435e-1 4.769190036564e-2 3.280474243781e-2 2.631645665650e-3 3.385975519522e-2 4.810529153591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998362346888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.747514561567e-1 5.206084695379e-1 4.496298493701e-1 7.507803414324e-1 4.385448251536e-1 5.006687383192e-1 1.800131208481e-1 5.141068018853e-1 4.731454387203e-2 3.245819165753e-2 2.643933266283e-3 3.871118130989e-2 4.813089407901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024606132784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065269982810e-1 5.001274674697e-1 4.840920955682e-1 7.682428396298e-1 4.521272999012e-1 4.602186237229e-1 1.835270636114e-1 5.077581572585e-1 4.551350116347e-2 2.561265263969e-2 7.920785878929e-3 3.551208679932e-2 4.742656085985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996186021653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788907365822e-1 5.181825143094e-1 4.490824279772e-1 7.582231412928e-1 4.458753052058e-1 5.001179748030e-1 1.790273391794e-1 5.035755704402e-1 4.682545997398e-2 3.396818457055e-2 2.534790774736e-3 3.247411418567e-2 4.740846235804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995827139865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832330063962e-1 5.162624639579e-1 4.484453183475e-1 7.596894296309e-1 4.491946575671e-1 5.015746412559e-1 1.760326825914e-1 4.991824114810e-1 4.767292676918e-2 3.357441510275e-2 3.132905828269e-3 3.138639565372e-2 4.644588528316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003089295347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840839541825e-1 5.150458911740e-1 4.548737839253e-1 7.522723877124e-1 4.471323555354e-1 4.988113864680e-1 1.793423345185e-1 5.032306852049e-1 4.823381868916e-2 3.301501697731e-2 3.630433001302e-3 3.690973848854e-2 4.650750946962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021858703345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033787451843e-1 5.033483484171e-1 4.933920174351e-1 7.517467059562e-1 4.537851667719e-1 4.529994096639e-1 1.939292636863e-1 5.087904976989e-1 4.476685333323e-2 2.409449830169e-2 9.068871079301e-3 3.529696418029e-2 4.726136163717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995102993061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815001437937e-1 5.166163072216e-1 4.514544360550e-1 7.535371009381e-1 4.455414126176e-1 5.022499654328e-1 1.803512765953e-1 4.993561106211e-1 4.815754047050e-2 3.471348867371e-2 3.471164757986e-3 3.200465195634e-2 4.614939392695e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995758718318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835176669374e-1 5.166893395251e-1 4.500698817566e-1 7.640009652973e-1 4.530285012393e-1 4.975566494507e-1 1.698305121731e-1 4.996275322642e-1 4.671724550633e-2 3.275468454414e-2 2.152078458027e-3 3.237398611316e-2 4.743967505306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992977882301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794408898761e-1 5.185464356424e-1 4.512113506707e-1 7.528401157583e-1 4.493062748208e-1 4.948823576967e-1 1.805972316589e-1 5.022971634504e-1 4.733287431159e-2 3.221732867657e-2 3.942827885842e-3 3.374197411336e-2 4.662105773937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996070662937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803155905345e-1 5.167173974131e-1 4.662385926555e-1 7.459419666578e-1 4.468342727185e-1 4.860208040555e-1 1.918249165921e-1 4.959274875747e-1 4.779405174713e-2 3.381030493600e-2 6.195994116712e-3 3.329181746634e-2 4.515746646894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011492680960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937296036311e-1 5.089207838844e-1 4.785645936195e-1 7.509694844979e-1 4.499190958788e-1 4.630996738409e-1 1.925683084977e-1 5.130606595375e-1 4.501710246859e-2 2.566831426189e-2 7.954968445404e-3 3.415468891333e-2 4.786540348268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996059407188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805831739467e-1 5.173350310935e-1 4.460795248027e-1 7.495675875973e-1 4.533295023693e-1 5.055054894254e-1 1.820681044633e-1 4.965961543451e-1 4.775829196308e-2 3.438217640581e-2 3.920787000737e-3 3.302334922813e-2 4.591023454734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997509544394e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805780750825e-1 5.175337417700e-1 4.477904791233e-1 7.681286811370e-1 4.502614809964e-1 5.033293438184e-1 1.700390392875e-1 4.976297754804e-1 4.839562957916e-2 3.371531804657e-2 1.973396641977e-3 3.184937165153e-2 4.628521177879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001623510641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761164385415e-1 5.197991514234e-1 4.548633585813e-1 7.562795770101e-1 4.494517507032e-1 4.914270209164e-1 1.828493548855e-1 5.034961041492e-1 4.610052547945e-2 3.551783959345e-2 3.696270538957e-3 3.409118669861e-2 4.793493212015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003704997558e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846365716216e-1 5.146423781761e-1 4.533680801451e-1 7.573326378543e-1 4.546515184293e-1 4.919547425060e-1 1.790986761836e-1 5.012908398823e-1 4.618660163515e-2 3.285825317549e-2 3.877120771383e-3 3.630269534962e-2 4.750488182827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995034921407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777085083291e-1 5.186593329146e-1 4.454162886153e-1 7.506291641728e-1 4.389574160131e-1 5.069430169103e-1 1.816995921922e-1 5.075572922837e-1 4.821437557476e-2 3.404984832469e-2 3.001549670781e-3 3.551506488196e-2 4.668347152358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016892981037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970744829940e-1 5.077333124888e-1 4.393112415578e-1 7.611036751297e-1 4.707886965078e-1 5.128629539048e-1 1.848492998941e-1 4.808681828567e-1 4.836668579760e-2 3.423432033859e-2 5.415106944841e-3 2.703870552153e-2 4.724631710068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985466015251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895354080914e-1 5.871613494968e-1 3.878754104585e-1 5.842854312640e-1 3.884468997746e-1 5.493387075278e-1 2.946216170360e-1 5.206544598367e-1 5.196006235219e-2 5.972434585903e-2 6.092470383126e-2 5.719843956487e-2 5.373918015798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018559751829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943616815100e-1 5.085852985008e-1 4.892391886546e-1 7.445190940761e-1 4.501109325503e-1 4.573367907666e-1 1.989911955238e-1 5.111166328828e-1 4.509357920323e-2 2.421550385998e-2 8.893850395638e-3 3.863654461666e-2 4.745945928810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013809299865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900296021079e-1 5.133179075376e-1 4.699570381194e-1 7.666985366220e-1 4.353514452251e-1 4.757341006677e-1 1.717417850633e-1 5.255925093386e-1 4.699222741648e-2 2.610094281755e-2 3.993325623569e-3 3.869551754710e-2 4.960436177854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977734098472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947487731848e-1 5.863601353620e-1 3.780204395825e-1 5.799999983752e-1 3.959790931503e-1 5.503384781992e-1 2.913871147028e-1 5.212385302846e-1 5.011989123589e-2 6.099789779976e-2 6.387359951354e-2 5.137050354754e-2 5.329964353399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016154710911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955587013230e-1 5.078084165449e-1 4.458676898615e-1 7.571732635821e-1 4.791135899634e-1 5.061434754416e-1 1.904952196072e-1 4.736287468426e-1 4.673072045405e-2 3.386719153529e-2 6.897900521920e-3 2.602355314835e-2 4.684624208462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012080976660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928633097678e-1 5.090486098572e-1 4.620250803177e-1 7.601366666221e-1 4.599300167928e-1 4.961327196222e-1 1.875468748792e-1 4.832305647854e-1 4.829529263071e-2 3.087761150986e-2 7.689577083158e-3 2.871816398291e-2 4.558648880940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995240162132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784036979497e-1 5.188839499683e-1 4.408750132448e-1 7.520469367775e-1 4.538912400237e-1 5.028848278957e-1 1.777391641107e-1 5.054048954316e-1 4.593664546923e-2 3.304187443526e-2 2.941850946703e-3 3.409815343631e-2 4.909191244262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995714109123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799707634608e-1 5.175035689724e-1 4.407727356775e-1 7.530210005134e-1 4.607271257761e-1 5.026273093182e-1 1.797118889840e-1 4.980739214447e-1 4.551089797467e-2 3.332217439652e-2 4.000732372457e-3 3.227204917745e-2 4.819994105473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014721013827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002129947468e-1 5.070923901655e-1 4.608937320179e-1 7.512670120401e-1 4.616183611289e-1 5.089869386935e-1 1.847554736629e-1 4.773569251583e-1 4.973181109865e-2 3.524667658135e-2 5.583143558028e-3 2.717756279438e-2 4.479799218033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039339872586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113598536980e-1 5.038979235914e-1 4.809355180292e-1 7.609024333401e-1 4.994987075744e-1 4.871692217956e-1 1.864107713062e-1 4.489056118831e-1 4.819573257617e-2 2.892674026846e-2 1.309380576778e-2 2.444200221233e-2 4.560155054320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974762482551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973666433515e-1 5.872600035922e-1 4.196618168311e-1 5.487792409415e-1 3.969115279534e-1 5.051521525919e-1 2.890921075067e-1 5.547130165361e-1 4.967547218593e-2 4.255458576539e-2 7.178118586244e-2 6.414505754110e-2 4.766967189140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996441131864e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977664253067e-1 5.827701728043e-1 3.760482849045e-1 6.093509186704e-1 4.066342886692e-1 5.108356395650e-1 2.876058787494e-1 5.404439138594e-1 6.112790910001e-2 6.642074689810e-2 4.993836014349e-2 5.745465189856e-2 5.004394129450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023758779936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013275655811e-1 5.057950394190e-1 4.598997481099e-1 7.613036650656e-1 4.550160863193e-1 5.066723172851e-1 1.774192968147e-1 4.915476149953e-1 4.946488347679e-2 3.465461525821e-2 3.203780546888e-3 3.003193973322e-2 4.742222733112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990839705874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011913470407e-1 5.799021949565e-1 4.102998288284e-1 5.936500659039e-1 3.763523382617e-1 5.312565630205e-1 2.973702201759e-1 5.220691594126e-1 5.271066346617e-2 5.439496084360e-2 5.779365476686e-2 6.030414478473e-2 5.354456441286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980180585307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909296097776e-1 5.871889471642e-1 3.816035416270e-1 5.554872364459e-1 4.245786534729e-1 5.428605440304e-1 3.057989446521e-1 5.069188049987e-1 4.654184628725e-2 6.506699541484e-2 6.849749753127e-2 5.072785533334e-2 5.398010857152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019904435377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.009638159687e-1 5.050127630756e-1 4.611783654360e-1 7.697896328098e-1 4.537618017287e-1 4.804461363284e-1 1.768788100664e-1 5.092880606654e-1 4.636920996765e-2 2.714651914148e-2 4.710678213778e-3 3.523266048320e-2 4.912598149224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994768321679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798862240885e-1 5.167696528843e-1 4.567615804489e-1 7.542347420663e-1 4.413024095148e-1 4.949895648324e-1 1.798766478361e-1 5.063164054758e-1 4.750338320693e-2 3.068630004618e-2 3.491790312335e-3 3.641625600355e-2 4.653336496270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976827217166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.895870259437e-1 5.896178806707e-1 3.926774026076e-1 5.529655186406e-1 4.193227560578e-1 5.446341764376e-1 2.946695905297e-1 5.160056224367e-1 4.679516596393e-2 5.952358148938e-2 6.970570288939e-2 4.930909129732e-2 5.201370220164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998964996290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.027508814619e-1 5.784616644196e-1 3.971816129091e-1 6.045524966543e-1 3.961563177028e-1 5.331133926664e-1 2.916838545073e-1 5.125466035616e-1 5.216072656906e-2 5.928960570778e-2 5.520023591376e-2 5.936792948405e-2 5.649967473196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019068669905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028538066294e-1 5.032169266735e-1 4.893285402189e-1 7.586820471664e-1 4.515982923946e-1 4.534860604378e-1 1.872253667369e-1 5.122911870081e-1 4.533186914809e-2 2.519268954048e-2 6.949189729536e-3 3.511430858112e-2 4.779838563968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995476861712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851287085859e-1 5.154586769898e-1 4.524314958738e-1 7.527065387104e-1 4.495556248341e-1 4.949319972278e-1 1.792528934830e-1 5.033229244882e-1 4.669313715741e-2 3.172304500268e-2 3.795280918879e-3 3.354394178269e-2 4.693259665701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974331828770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862213853427e-1 5.915117771458e-1 4.044729887932e-1 5.569532068321e-1 3.938729476204e-1 5.389212749561e-1 2.984967932723e-1 5.258582189240e-1 4.836692748196e-2 5.705828481947e-2 6.840079776548e-2 5.340148908600e-2 5.079573673028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027117700392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024218809727e-1 5.079013938019e-1 4.323317421188e-1 7.732889526881e-1 5.057482180531e-1 5.209826206928e-1 1.728413214593e-1 4.516303935567e-1 4.900240634929e-2 3.228586853267e-2 9.090693393954e-3 2.317158380237e-2 4.642062496991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995426753808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783512653308e-1 5.177036418203e-1 4.559344243552e-1 7.465854697271e-1 4.400455911712e-1 5.063713773562e-1 1.852178489544e-1 4.987165568487e-1 4.984377321524e-2 3.604879266425e-2 2.980566458385e-3 3.233695848976e-2 4.529048741623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989943348812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780623278757e-1 5.187064166463e-1 4.484780956864e-1 7.517500610924e-1 4.432311918984e-1 5.033013313423e-1 1.777137989376e-1 5.054004427291e-1 4.754503730310e-2 3.299754764476e-2 3.089293417971e-3 3.320412217878e-2 4.646368205893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035290983628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190751356997e-1 4.965050971946e-1 4.786821821670e-1 7.454314296746e-1 4.850009978302e-1 4.832995677682e-1 2.046493817408e-1 4.633414058867e-1 4.764591613079e-2 2.578085984677e-2 1.389594298068e-2 2.755899282017e-2 4.442407388773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986011610071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837295198719e-1 5.878286065836e-1 3.885300746690e-1 5.879936832855e-1 3.960311237315e-1 5.367711743981e-1 3.025620053590e-1 5.135782317421e-1 5.068444979874e-2 6.313140473387e-2 5.802086345216e-2 5.923693178200e-2 5.791354066317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021602679947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048730199878e-1 5.033268803574e-1 4.720183592389e-1 7.631465941217e-1 4.588277888001e-1 4.697666539466e-1 1.822267751115e-1 5.055380098684e-1 4.587786085126e-2 2.680294142496e-2 5.450976028302e-3 3.506113068518e-2 4.868568952473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017197211955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993643366358e-1 5.051990134946e-1 4.678361355842e-1 7.542356521825e-1 4.478248784451e-1 4.919060033132e-1 1.929969841720e-1 4.958174216711e-1 4.790851327913e-2 3.053205355269e-2 6.370273683931e-3 3.138550714712e-2 4.582043879375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011254268303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923896867594e-1 5.093770260901e-1 4.609613325514e-1 7.517646450706e-1 4.503741575487e-1 4.932743409635e-1 1.967852045949e-1 4.929506690873e-1 4.788057047111e-2 3.055868145847e-2 7.821798975667e-3 3.110903343516e-2 4.600712129653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992239784150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.991202356322e-1 5.794946238660e-1 4.070873977337e-1 5.794041493983e-1 3.989831569292e-1 4.734131406516e-1 3.027047970463e-1 5.645863210717e-1 5.279639177454e-2 4.805004012305e-2 6.859431172128e-2 6.681851948041e-2 5.118669872209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995049359003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057002897477e-1 5.765889477531e-1 3.947266561283e-1 6.054647915870e-1 4.080678787920e-1 4.746555389779e-1 2.933429632379e-1 5.522312696737e-1 5.634595413114e-2 5.508666176925e-2 5.931048146181e-2 6.246080942227e-2 5.106711632111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008867617698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928001021576e-1 5.092161456603e-1 4.583016545471e-1 7.523370174378e-1 4.476962612598e-1 4.981227029173e-1 1.942657153826e-1 4.921789565618e-1 4.840736695265e-2 3.264737320401e-2 6.241793160045e-3 3.090409393892e-2 4.574843451804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014454678099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885326876010e-1 5.134305186638e-1 4.696900514854e-1 7.552238746138e-1 4.445571775143e-1 4.767029283172e-1 1.843706920932e-1 5.198241777082e-1 4.593836021653e-2 2.588979642725e-2 5.500639757023e-3 3.581424631313e-2 4.897952738844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998312984484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766240459208e-1 5.199362719421e-1 4.328184351420e-1 7.551360595440e-1 4.491249483955e-1 5.107309519574e-1 1.802230795032e-1 5.061394586948e-1 4.715007935730e-2 3.392805082272e-2 2.984631904011e-3 3.498650792134e-2 4.853046337908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994967301609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764419320156e-1 5.200486488531e-1 4.481743220493e-1 7.521290562807e-1 4.434241538334e-1 4.984948484977e-1 1.811086398464e-1 5.081933830010e-1 4.649361459122e-2 3.358149735869e-2 3.621756653680e-3 3.476244100093e-2 4.849300762752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017576443528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970854085650e-1 5.068623969433e-1 4.664889292642e-1 7.630345277079e-1 4.469783237836e-1 4.788646381937e-1 1.822615968374e-1 5.144078423259e-1 4.606875342650e-2 2.662139469418e-2 5.309448397841e-3 3.491962618830e-2 4.867355719976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994136573880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775135208447e-1 5.197048049159e-1 4.464355059413e-1 7.528790325679e-1 4.434552284256e-1 5.069896904989e-1 1.776443556647e-1 5.046258589207e-1 4.824564671286e-2 3.405159076674e-2 2.430576172008e-3 3.334279339733e-2 4.681796905159e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993322473726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765239126664e-1 5.195574983741e-1 4.457018519898e-1 7.514922124842e-1 4.391219924826e-1 5.035700856347e-1 1.799917846528e-1 5.123948660963e-1 4.750431219416e-2 3.331387553609e-2 2.735572023186e-3 3.390585369154e-2 4.750865590071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997904179438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789611519481e-1 5.176504579279e-1 4.486918413011e-1 7.615244558681e-1 4.454994853355e-1 5.012851594107e-1 1.750584300790e-1 5.047761286829e-1 4.692741959704e-2 3.311561162016e-2 2.352311886448e-3 3.469970986189e-2 4.736201591946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997223668055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813009199942e-1 5.171032501420e-1 4.449836012958e-1 7.618535817712e-1 4.432400698641e-1 5.062953632888e-1 1.711296863185e-1 5.078485178487e-1 4.682792328630e-2 3.275705276265e-2 1.706600085400e-3 3.427133196918e-2 4.790576942826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020372536572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997486918731e-1 5.053505033450e-1 4.671353429591e-1 7.600469746911e-1 4.613813178803e-1 5.009604438108e-1 1.826417737021e-1 4.792074406806e-1 4.950633541525e-2 3.506863091322e-2 5.851958483358e-3 2.820906539385e-2 4.526405742420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993680755003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770753154174e-1 5.184509245666e-1 4.362308414652e-1 7.516010284492e-1 4.573428251154e-1 5.118925817030e-1 1.820344081483e-1 4.945795593572e-1 4.705111774977e-2 3.595168120643e-2 3.419054627698e-3 3.090384977154e-2 4.714756742537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017649738523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995852126737e-1 5.055094859288e-1 4.536191943569e-1 7.498680805497e-1 4.847520739657e-1 5.065160062728e-1 1.919990939886e-1 4.647677610433e-1 4.750905643420e-2 3.310022224385e-2 7.413781531978e-3 2.729824859704e-2 4.571152093592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996962470444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015192593436e-1 5.800592166302e-1 3.873011872874e-1 6.087240023108e-1 3.959094239018e-1 5.101628823027e-1 2.926238903247e-1 5.389987778590e-1 6.080584886345e-2 6.537635022880e-2 5.195204042947e-2 5.324497069152e-2 5.028462027101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014664269620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947796273541e-1 5.099442807118e-1 4.614290768640e-1 7.512064488307e-1 4.623383927137e-1 5.026044598429e-1 1.863608813421e-1 4.838445153266e-1 4.794374682045e-2 3.380113983696e-2 6.345299247336e-3 2.744844072370e-2 4.661796000595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983760279522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929388580688e-1 5.843556711370e-1 4.066965997079e-1 5.784777883456e-1 3.968545037876e-1 5.048562170209e-1 2.909540588417e-1 5.488723062638e-1 5.456568000970e-2 5.396878187216e-2 6.221363993835e-2 6.188190445699e-2 4.712427007161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994617033657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053049936389e-1 5.783391062225e-1 4.131984352353e-1 5.904997502355e-1 3.948622858529e-1 5.040544886510e-1 2.907850134722e-1 5.394866550386e-1 5.550011058058e-2 5.670131189873e-2 6.079169575525e-2 5.740807747257e-2 4.768510960323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018545708079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013181077569e-1 5.038147998393e-1 4.612360723044e-1 7.517197882789e-1 4.860057553902e-1 4.979228527899e-1 1.930139097685e-1 4.631926526532e-1 4.701866468043e-2 3.153651812020e-2 8.450758938523e-3 2.785862642636e-2 4.545720113201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993735098710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830430668672e-1 5.164568628475e-1 4.501363375367e-1 7.568930148846e-1 4.436861705432e-1 5.011443871153e-1 1.745868401406e-1 5.071488079751e-1 4.716051115647e-2 3.123040991276e-2 2.756881083611e-3 3.235183476066e-2 4.713997388600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993676990931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790064009689e-1 5.179733285053e-1 4.376939412422e-1 7.522863542332e-1 4.509643764069e-1 5.068400816534e-1 1.810966580118e-1 5.041216609317e-1 4.603975672590e-2 3.289810807498e-2 3.202734822790e-3 3.300505261441e-2 4.854853673956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994707183181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808378034617e-1 5.181120995177e-1 4.417181387706e-1 7.527841259772e-1 4.537390661375e-1 5.033939599945e-1 1.774001066907e-1 5.028621451101e-1 4.584085630459e-2 3.314633965755e-2 3.106481167614e-3 3.293066991068e-2 4.883539048000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994507659407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797824674458e-1 5.177756965802e-1 4.488383758010e-1 7.552931705485e-1 4.445186505859e-1 5.059226248582e-1 1.767037037227e-1 5.014301414459e-1 4.817606661882e-2 3.367146882535e-2 2.680867265390e-3 3.324714855611e-2 4.646727715291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994283421576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836182079147e-1 5.159475636995e-1 4.499141905798e-1 7.606738365667e-1 4.456124554494e-1 4.977886074759e-1 1.726430940083e-1 5.068613092421e-1 4.655779852165e-2 3.201151356215e-2 2.355065755371e-3 3.263471460853e-2 4.766506419210e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995400474488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821112730863e-1 5.167369581994e-1 4.449882100588e-1 7.601953186493e-1 4.492462532075e-1 5.065978057679e-1 1.722107847304e-1 5.024319879073e-1 4.749441846248e-2 3.229112661019e-2 1.886387877432e-3 3.208234458908e-2 4.712760534178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994634172059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805261543237e-1 5.169788476407e-1 4.482759381876e-1 7.571537010841e-1 4.461758946710e-1 5.031881571046e-1 1.767453224456e-1 5.021246867295e-1 4.775061940428e-2 3.298456804038e-2 2.363955316862e-3 3.367267301885e-2 4.669365409165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019044324061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982216118531e-1 5.077917679550e-1 4.777286494620e-1 7.589479870313e-1 4.503349972463e-1 4.677808059013e-1 1.820374175060e-1 5.142078552146e-1 4.551938679792e-2 2.549093786305e-2 5.284285358980e-3 3.659412825127e-2 4.910449362046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997106696614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781223047745e-1 5.186297639754e-1 4.457005977977e-1 7.542296761244e-1 4.482530694938e-1 5.059614809251e-1 1.787430606217e-1 5.028936584263e-1 4.811934987398e-2 3.345337908950e-2 2.683992617200e-3 3.376489864783e-2 4.655146424628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995603774834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815972663732e-1 5.166743525229e-1 4.495857248808e-1 7.594472377106e-1 4.436332935615e-1 5.026368664006e-1 1.748582606237e-1 5.033735835457e-1 4.802257618599e-2 3.377454503497e-2 2.354617397730e-3 3.304592491225e-2 4.659952568443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019509280187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989851561416e-1 5.070385951579e-1 4.492649731833e-1 7.611227833674e-1 4.812336081640e-1 5.031333920362e-1 1.819557500638e-1 4.752356808042e-1 4.749859080447e-2 3.366839346520e-2 5.522321294543e-3 2.778533149324e-2 4.706470421111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993316863342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978989619781e-1 5.837892048676e-1 3.915027767343e-1 5.869587013322e-1 4.075629600688e-1 5.391327692559e-1 2.909481065475e-1 5.121836201377e-1 4.942476571641e-2 6.236459383691e-2 6.037587785313e-2 5.661228445534e-2 5.456224055840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996920150016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764309695940e-1 5.190244393117e-1 4.496785098439e-1 7.574799738883e-1 4.433256420996e-1 4.993600591763e-1 1.802062346664e-1 5.053986368546e-1 4.751949657688e-2 3.379026760560e-2 2.506619018228e-3 3.513799046646e-2 4.706131091366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008478812951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884071289033e-1 5.138560575468e-1 4.685941531112e-1 7.582885998898e-1 4.419969396673e-1 4.727491219358e-1 1.809680387208e-1 5.220450043685e-1 4.596830050457e-2 2.569003307496e-2 5.293914446137e-3 3.532934436176e-2 4.929217641964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974632780965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934053057745e-1 5.878289984965e-1 3.927747874764e-1 5.814071841776e-1 3.860296521420e-1 5.476099208291e-1 2.809882344403e-1 5.264492460261e-1 5.034471819822e-2 5.701875785692e-2 6.158688348923e-2 5.732144928030e-2 5.186764277765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036485891233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150434724535e-1 4.983794166180e-1 4.732522780211e-1 7.731683704985e-1 4.716568591153e-1 4.718594185270e-1 1.781157417581e-1 4.950614223560e-1 4.629509751442e-2 2.694241937372e-2 8.593482219873e-3 2.950885277762e-2 4.860906000046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020446708984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957781806435e-1 5.086325159346e-1 4.468844578809e-1 7.695239066253e-1 4.669990254596e-1 5.015938066494e-1 1.742728987836e-1 4.912194728184e-1 4.736376698294e-2 3.625230759278e-2 4.547481479291e-3 2.946330418475e-2 4.791558394876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006078730461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827021825823e-1 5.140332366012e-1 4.437726567713e-1 7.736145405166e-1 4.530760206554e-1 5.006411705547e-1 1.718979777353e-1 5.003175369688e-1 4.665465755083e-2 3.443270579967e-2 1.605326360291e-3 3.564095552295e-2 4.768976284178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000106777491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793097423900e-1 5.166349362162e-1 4.474551967606e-1 7.533518439461e-1 4.542095835189e-1 4.988695944836e-1 1.823566380138e-1 4.999168903821e-1 4.668047017006e-2 3.516225123317e-2 2.791039379489e-3 3.585472350087e-2 4.751386749598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992984537219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781992183482e-1 5.192411094028e-1 4.465111015472e-1 7.519188905729e-1 4.441993089608e-1 5.080213743626e-1 1.789277133872e-1 5.003770559950e-1 4.908217006424e-2 3.378357901498e-2 2.474059998690e-3 3.413173096535e-2 4.611722459864e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985467826358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903320260847e-1 5.863157751068e-1 3.855830649752e-1 5.874045062860e-1 3.962114227423e-1 5.466267014519e-1 2.911067529864e-1 5.191675013601e-1 5.006864578574e-2 6.222235129001e-2 6.051850828403e-2 5.520769855067e-2 5.470287145406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980847304052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952138339360e-1 5.852478988997e-1 3.946283583282e-1 5.833447095176e-1 3.905700215824e-1 5.437216827947e-1 2.883288880690e-1 5.201896175056e-1 5.068216312762e-2 5.781127740858e-2 6.277121330121e-2 5.652584165319e-2 5.181179792851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014208122183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932989822745e-1 5.107820318463e-1 4.762890608796e-1 7.587144352868e-1 4.468086632727e-1 4.661070043304e-1 1.831159929017e-1 5.181630731223e-1 4.583782243646e-2 2.522379997618e-2 5.858839818624e-3 3.524774892940e-2 4.876066710768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996674256123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805441087275e-1 5.172130764253e-1 4.478790465731e-1 7.561534866149e-1 4.478988512317e-1 5.029788853821e-1 1.776069599361e-1 5.026457708584e-1 4.779260293702e-2 3.312107397108e-2 2.465548357990e-3 3.369395869961e-2 4.668088640796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997291025220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789064145667e-1 5.187551098294e-1 4.412997710548e-1 7.566738035389e-1 4.442582010465e-1 5.080654259487e-1 1.763074969534e-1 5.090806544617e-1 4.717761721299e-2 3.294005015756e-2 2.016515277435e-3 3.339494522872e-2 4.841501994353e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011663678668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922101867126e-1 5.105877513963e-1 4.434341418850e-1 7.533796422458e-1 4.754140188352e-1 5.104907317131e-1 1.848705274638e-1 4.802512750521e-1 4.763128587732e-2 3.321741779516e-2 5.769677753325e-3 2.758378157671e-2 4.682324036120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994960373605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803193981766e-1 5.177497562046e-1 4.499736342717e-1 7.552708493596e-1 4.412108797774e-1 5.063335672617e-1 1.761985526860e-1 5.036634387217e-1 4.840012676602e-2 3.345475681090e-2 2.596451714605e-3 3.332653897698e-2 4.646242287696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994277144874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835843547398e-1 5.168664376732e-1 4.419786705309e-1 7.505847034404e-1 4.565457955413e-1 5.014943903105e-1 1.796726016223e-1 5.003526892599e-1 4.546006835949e-2 3.291718911277e-2 3.702473993554e-3 3.252259013163e-2 4.859518015804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976255929628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940852392661e-1 5.865096077709e-1 4.303991408654e-1 5.478963202725e-1 3.865715119453e-1 4.969892634009e-1 2.968238778888e-1 5.597234512868e-1 5.007890736197e-2 4.356167693268e-2 7.239278272451e-2 6.454061190780e-2 4.668353800441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018089587413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921732625340e-1 5.125908723989e-1 4.664311099069e-1 7.567298126193e-1 4.696495133607e-1 4.959709846739e-1 1.832120480812e-1 4.797864604942e-1 4.744092939078e-2 3.223219969514e-2 7.148527785116e-3 2.779630192117e-2 4.692756455160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998649771079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775170503048e-1 5.194814281968e-1 4.463717859317e-1 7.586045036499e-1 4.452562755020e-1 5.047588929267e-1 1.760360406076e-1 5.064270436997e-1 4.771490242224e-2 3.412102116153e-2 2.249416456591e-3 3.259189322718e-2 4.751951699180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002026234220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821226488683e-1 5.151717764757e-1 4.543955456055e-1 7.604973504360e-1 4.429196279846e-1 4.988509073012e-1 1.808211011325e-1 5.028890361680e-1 4.761535409076e-2 3.393272065353e-2 3.439166277477e-3 3.317054178759e-2 4.620045743866e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995287408521e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790768791311e-1 5.176046499405e-1 4.431612133218e-1 7.539550546229e-1 4.542443565064e-1 5.049767594572e-1 1.802773345788e-1 4.966686785446e-1 4.728380598690e-2 3.513413007628e-2 3.287465075328e-3 3.274059863615e-2 4.687648264347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020365181434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961796476246e-1 5.071196957860e-1 4.635774774639e-1 7.714989107378e-1 4.514696403381e-1 5.025158807418e-1 1.767454433390e-1 4.879857080835e-1 4.962627052124e-2 3.345883042486e-2 5.369622149310e-3 2.898731033016e-2 4.583074389337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002088836547e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835727868567e-1 5.157518013723e-1 4.534132809776e-1 7.636302937707e-1 4.414525362598e-1 5.060947798689e-1 1.711173936547e-1 5.012055774223e-1 4.948439277210e-2 3.666859945415e-2 1.678515552414e-3 3.256041291465e-2 4.545846567043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997462991281e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771891890055e-1 5.189012381599e-1 4.499508872174e-1 7.561808162654e-1 4.487399185625e-1 4.979260127136e-1 1.777599075234e-1 5.056622657520e-1 4.658172895002e-2 3.480069847147e-2 3.070218314872e-3 3.298827381505e-2 4.771183652973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016467625675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930156413507e-1 5.103031601356e-1 4.471580189723e-1 7.586597979907e-1 4.792701329989e-1 5.074034296285e-1 1.823495278539e-1 4.768528322409e-1 4.772703991404e-2 3.387853202740e-2 5.793333299866e-3 2.698142909720e-2 4.707475016469e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999233624113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818561254157e-1 5.168526851520e-1 4.455096252938e-1 7.639978741900e-1 4.503939288545e-1 5.012623609113e-1 1.730750380031e-1 5.028099127629e-1 4.672811187505e-2 3.343901380087e-2 1.831827171954e-3 3.343167141810e-2 4.804544926382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997845609070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836759496610e-1 5.150213394887e-1 4.439933286829e-1 7.643290319471e-1 4.525420370331e-1 5.020124919126e-1 1.726287259704e-1 5.015268744329e-1 4.661822683328e-2 3.292678381506e-2 2.318766937945e-3 3.291157757564e-2 4.734047477925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997879484080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811353069907e-1 5.167614873622e-1 4.478163056014e-1 7.540649781781e-1 4.429546680313e-1 5.027236499010e-1 1.803622982618e-1 5.083061100142e-1 4.740436660896e-2 3.158375614362e-2 3.076708212596e-3 3.455406192216e-2 4.713578685158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988266875364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935857573275e-1 5.853399951224e-1 3.968409476763e-1 5.938857603914e-1 3.835940128086e-1 5.410222799479e-1 2.882435224130e-1 5.229961309729e-1 5.146472248797e-2 5.905897815298e-2 5.796799299613e-2 6.016205671787e-2 5.410471834854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975219575916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947918220827e-1 5.859986510412e-1 3.797035806733e-1 5.800438701790e-1 4.012282597474e-1 5.509217513300e-1 2.838767918669e-1 5.218400245023e-1 4.842776705120e-2 6.096283912401e-2 6.389442281878e-2 5.083912968957e-2 5.269066580952e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014362173229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920455849229e-1 5.102499111966e-1 4.623106505150e-1 7.684554087470e-1 4.487020502786e-1 4.796766447055e-1 1.757176957870e-1 5.164241061924e-1 4.640946105510e-2 2.638400659247e-2 4.141018890512e-3 3.439229244190e-2 4.945334190393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996269034052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764943315949e-1 5.191179129264e-1 4.518860529280e-1 7.521420846175e-1 4.424344978336e-1 4.986710581653e-1 1.806450976306e-1 5.082223179405e-1 4.739675358315e-2 3.478093713664e-2 2.875560438907e-3 3.463432477466e-2 4.696810448149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022059737176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989978386949e-1 5.067781412706e-1 4.633648842789e-1 7.646637822392e-1 4.564982138076e-1 4.788564974585e-1 1.774473086603e-1 5.117368929970e-1 4.621732438776e-2 2.653178750608e-2 3.932330449946e-3 3.709438857151e-2 4.994034685421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016276797998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962119562339e-1 5.086540650921e-1 4.424729989777e-1 7.650324399358e-1 4.688658312973e-1 5.110414403167e-1 1.768129076304e-1 4.847707546713e-1 4.883103045161e-2 3.355484121092e-2 3.640667117545e-3 2.929780967234e-2 4.709005539012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997493482376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790044963531e-1 5.176192309807e-1 4.499372570099e-1 7.616976735461e-1 4.400340508387e-1 5.048030371156e-1 1.761976157957e-1 5.043534630000e-1 4.845651808656e-2 3.427613988369e-2 2.194058012144e-3 3.283624132236e-2 4.608370043193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997674646166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785036561548e-1 5.181633855939e-1 4.413196553116e-1 7.628431742759e-1 4.479749658481e-1 5.046313743493e-1 1.723891806453e-1 5.078620010644e-1 4.682690127244e-2 3.467859725233e-2 1.685948051799e-3 3.267294130372e-2 4.812286504245e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984533419000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863527090401e-1 5.870560805214e-1 3.978405161201e-1 5.870323644871e-1 3.842729411578e-1 5.380108656801e-1 2.969802208538e-1 5.219011010492e-1 5.156491108461e-2 6.012854151888e-2 5.971133413369e-2 5.959661370688e-2 5.408521964698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014077061849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957021714159e-1 5.083581873975e-1 4.513462070542e-1 7.539978793329e-1 4.670387584148e-1 5.026899672646e-1 1.846474169267e-1 4.875505831503e-1 4.751570309725e-2 3.297205737394e-2 5.296609184162e-3 2.940559114217e-2 4.755593009449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992692693788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769952961451e-1 5.196346154354e-1 4.430659724437e-1 7.539062261985e-1 4.444791133344e-1 5.078473453856e-1 1.782968259716e-1 5.052242265181e-1 4.804443857063e-2 3.329933928969e-2 2.515237063872e-3 3.265504176536e-2 4.672901566656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993104896800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765688754925e-1 5.189243088983e-1 4.502571801418e-1 7.534494231283e-1 4.359713165004e-1 5.018695871939e-1 1.804923911137e-1 5.122250417762e-1 4.786731678981e-2 3.249239106916e-2 2.687908667244e-3 3.341570016652e-2 4.688345586229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017432895053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969217863041e-1 5.077218086026e-1 4.458266567236e-1 7.549658470330e-1 4.792415316372e-1 5.074339435802e-1 1.868231007759e-1 4.770944201716e-1 4.735363600604e-2 3.365051669910e-2 6.616452350522e-3 2.678293927209e-2 4.700025589715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977107596626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883890861958e-1 5.874187800951e-1 3.826789374471e-1 5.718232975255e-1 4.049984813923e-1 5.489341315466e-1 2.955129114046e-1 5.176123104176e-1 4.873500843008e-2 6.118176663813e-2 6.564500479673e-2 5.220782316112e-2 5.197005757571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015144816778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926911039669e-1 5.106290391026e-1 4.641457368053e-1 7.600659282675e-1 4.468346378508e-1 4.812880630406e-1 1.790691170212e-1 5.183650072356e-1 4.644075707461e-2 2.634185677814e-2 4.823606540554e-3 3.553598582106e-2 4.891397727325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997123606768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797358016533e-1 5.181968604045e-1 4.426197276915e-1 7.564410157323e-1 4.426401351235e-1 5.070744921954e-1 1.789996573153e-1 5.051114192965e-1 4.818889072995e-2 3.320177357676e-2 2.896943003840e-3 3.487904927439e-2 4.713784077039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993916631930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791324070881e-1 5.183044280812e-1 4.441089385550e-1 7.591798940634e-1 4.483998261085e-1 5.069448785701e-1 1.730493552290e-1 5.034758400799e-1 4.740757859147e-2 3.231760611484e-2 2.000522148773e-3 3.243729264361e-2 4.715806465629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000013308253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817394917435e-1 5.166013038360e-1 4.507332362682e-1 7.557429371704e-1 4.478891185125e-1 4.987131568852e-1 1.803456884395e-1 5.046866024512e-1 4.663931554544e-2 3.230983175762e-2 3.317094402513e-3 3.355860686263e-2 4.773692437797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999196419733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829540539975e-1 5.155097999753e-1 4.549186732924e-1 7.548201972227e-1 4.439951052390e-1 4.943695583822e-1 1.805091283779e-1 5.067783020074e-1 4.713607806608e-2 3.207515108982e-2 3.957151960844e-3 3.514678345643e-2 4.702643666591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017540436319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992352983449e-1 5.058827102336e-1 4.882476423934e-1 7.444405628172e-1 4.501954082049e-1 4.557882953433e-1 1.960304013681e-1 5.164281435802e-1 4.480305313941e-2 2.438898537189e-2 8.231118469235e-3 3.611149210779e-2 4.775732494477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992189022289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797074057168e-1 5.181818596749e-1 4.406173947940e-1 7.508809530076e-1 4.487487965559e-1 5.034985024394e-1 1.787719430320e-1 5.068392304901e-1 4.594248652821e-2 3.268649307921e-2 2.698135921730e-3 3.449353941690e-2 4.912228163212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995508764589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813373518022e-1 5.172181644987e-1 4.501799650676e-1 7.605615502171e-1 4.436573857956e-1 5.022912062829e-1 1.724158943614e-1 5.061645788708e-1 4.760044872110e-2 3.180580776661e-2 2.267647553483e-3 3.304300929879e-2 4.696575435297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997804679963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835193197980e-1 5.149547673243e-1 4.549887668825e-1 7.553203574352e-1 4.483217225233e-1 4.962738039246e-1 1.805429822420e-1 5.006206297224e-1 4.736774869846e-2 3.132412505128e-2 4.100003517886e-3 3.429423170103e-2 4.617622114225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996915360897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834098601015e-1 5.157415484675e-1 4.487186424396e-1 7.548342960867e-1 4.478587885971e-1 4.991970510304e-1 1.799494649825e-1 5.052292997451e-1 4.674968170782e-2 3.079925122284e-2 4.050470293499e-3 3.323560573221e-2 4.714140049016e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998981326740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216659517184e0 3.994660702863e-1 1.178583078684e0 1.140205810984e0 1.871427962310e0 1.395185304578e-1 7.510995192671e-2 -6.977119978323e-2 5.331701378995e-3 1.667635484281e-2 1.253966899404e-2 9.582342570797e-3 3.651536903464e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992969175647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215613171460e0 3.998256482842e-1 1.696300004229e0 1.130121670063e0 1.352939113169e0 -1.480407952431e-2 7.474303123515e-2 9.068986381678e-2 4.058325092295e-3 1.120137795894e-2 1.265203865659e-2 1.477131919498e-2 4.857692011189e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982790605575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200409493348e0 4.090574822092e-1 1.698052579149e0 1.126755982456e0 1.341234395679e0 -1.255779623140e-2 7.621662498362e-2 9.587839362344e-2 3.898647501972e-3 1.140462931706e-2 1.282273169667e-2 1.502315100386e-2 4.594290838303e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993128040405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207654278090e0 4.046333352104e-1 1.164311701726e0 1.140691847687e0 1.874953114658e0 1.447238574406e-1 7.702538815536e-2 -6.881719119699e-2 5.062654817969e-3 1.729549981083e-2 1.244270133435e-2 9.780725236747e-3 3.370127433070e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995165378470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226108494223e0 3.945976892417e-1 1.694776532893e0 1.135720580567e0 1.348545109866e0 -1.458789974046e-2 7.542621940230e-2 8.755837502838e-2 3.954722746489e-3 1.111283346398e-2 1.251656916881e-2 1.470943063434e-2 4.726720975072e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987830519875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206723097593e0 4.047166521839e-1 1.690070198023e0 1.129740800366e0 1.348547992863e0 -1.081092292084e-2 7.593870042744e-2 9.495394625943e-2 4.177741609931e-3 1.126958661249e-2 1.286034520195e-2 1.481580744081e-2 4.826574215299e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997550583618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231069574195e0 3.922771299286e-1 1.171612193441e0 1.144607882159e0 1.867364325887e0 1.386288288439e-1 7.319149498372e-2 -6.800023391196e-2 5.091599094704e-3 1.611394072774e-2 1.271255143475e-2 9.019043365072e-3 3.862253469630e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992979474399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217728242158e0 4.009568537705e-1 1.661692790485e0 1.125390712289e0 1.391625106284e0 -5.822285858624e-3 7.598038636364e-2 7.764844816741e-2 3.765645099390e-3 1.141797790437e-2 1.249141853866e-2 1.534589568054e-2 4.758283516975e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952626344468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161593766630e0 4.302010432187e-1 1.124588924167e0 1.112905031338e0 1.842045571171e0 1.885223336258e-1 8.726556459151e-2 -4.601188418658e-2 5.345724419323e-3 1.737099221014e-2 1.507057700557e-2 9.540016501477e-3 4.188683776216e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984725554862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205052447606e0 4.073051759748e-1 1.666907453946e0 1.130111078308e0 1.363581545791e0 -4.338942287341e-3 7.865019414599e-2 8.898799038478e-2 4.082512348922e-3 1.136804241172e-2 1.249164298476e-2 1.547506466086e-2 5.051348586741e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980447426335e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203995583914e0 4.080528502613e-1 1.675353341988e0 1.121509766723e0 1.367112365302e0 -6.486249600230e-3 7.675255043380e-2 8.663451561626e-2 3.872362586793e-3 1.140201975684e-2 1.260019633503e-2 1.507068762432e-2 4.577435394109e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982368120479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202508865675e0 4.078418530732e-1 1.706513219844e0 1.115164899322e0 1.335174259335e0 -1.246672686453e-2 7.816488297218e-2 1.010443233151e-1 4.160704999617e-3 1.121962647066e-2 1.310553079780e-2 1.501178737545e-2 4.924894162898e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968527728854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184651667528e0 4.188067494210e-1 1.671370469595e0 1.118590489275e0 1.345318587290e0 -2.030733014886e-3 8.007376681963e-2 1.030276183111e-1 4.081467078144e-3 1.163806127580e-2 1.312113173047e-2 1.518964162078e-2 4.688811924732e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965033145003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175054166670e0 4.233513474079e-1 1.675081413570e0 1.114948167365e0 1.337039928538e0 2.794955466317e-4 8.082240453146e-2 1.092228964500e-1 4.069361358372e-3 1.155774234398e-2 1.368915594914e-2 1.515904149071e-2 4.758023781900e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002877945687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234888739618e0 3.900862235735e-1 1.693739148698e0 1.149078998327e0 1.356895382603e0 -1.751717534817e-2 7.034257815249e-2 7.917144491161e-2 3.885540169785e-3 1.097170721375e-2 1.216804367330e-2 1.440903373985e-2 4.758280355075e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978277509260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199073498473e0 4.095388462310e-1 1.152927757717e0 1.127243666094e0 1.853600598693e0 1.610637187120e-1 8.044068579213e-2 -5.479807274623e-2 5.290252304856e-3 1.691103796033e-2 1.362948623538e-2 9.222539918699e-3 4.133493874934e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983789632107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208153513039e0 4.045598477644e-1 1.168597058389e0 1.130665123693e0 1.852827279632e0 1.542505783850e-1 7.641743026352e-2 -6.005975739249e-2 5.310299554663e-3 1.649265052592e-2 1.331388067916e-2 9.223069225609e-3 4.038658348481e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963402162564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171731592248e0 4.248005024473e-1 1.668119649038e0 1.127327384577e0 1.326483512353e0 3.306398466501e-3 8.087808481552e-2 1.111696690378e-1 4.249812844382e-3 1.162673128873e-2 1.370474520106e-2 1.515943333290e-2 4.844646913600e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.079129979392e-3" y3="-8.966288824995e-3" z3="3.965972284706e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190897366732e0" y3="6.989458106372e-1" z3="-1.377383197416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153825991732e0" y3="2.146070022970e0" z3="-3.915100328993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.535273270512e-2" y3="2.895738001779e0" z3="4.918320639646e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514784688638e0" y3="2.051262826443e-3" z3="3.720008982830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268156554806e0" y3="6.815289326047e-1" z3="-2.663079107409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275794315878e0" y3="2.199279561902e0" z3="-2.125704159139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516007364789e0" y3="2.874003497667e0" z3="9.669101589509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951588104078e0" y3="2.162988085089e-2" z3="8.799642809123e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708876196080e0" y3="7.253635291485e-1" z3="-5.443454275148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688542137994e0" y3="2.148291678182e0" z3="-5.932548430425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912918902000e0" y3="2.897770342676e0" z3="-2.397505281099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378905600041e0" y3="-9.007415980963e-3" z3="-2.766496038000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183210083080e0" y3="6.931986222740e-1" z3="-1.404060957560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218499146698e0" y3="2.147270020226e0" z3="-3.684022336018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404346439577e0" y3="2.878091572657e0" z3="5.184858158142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882206802895e0" y3="-1.236101011496e-2" z3="1.589492445604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654042998054e0" y3="6.865380331315e-1" z3="-1.936111228477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663802108805e0" y3="2.194089582543e0" z3="-6.322630314009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867744901595e0" y3="2.858253541797e0" z3="3.927233004958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230642612737e1" y3="-2.605639233665e-3" z3="2.412323662135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107047640710e1" y3="7.076451648380e-1" z3="2.509442210408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106815675336e1" y3="2.144636605946e0" z3="3.634457387204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227776428479e1" y3="2.868383372791e0" z3="3.698785729074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471932302528e1" y3="2.179062655448e-2" z3="-6.679503477415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351773852731e1" y3="7.001387797623e-1" z3="9.193551806669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346856981248e1" y3="2.154664697121e0" z3="-8.901906950954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474210079088e1" y3="2.908509733152e0" z3="-1.798654981659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724197995541e1" y3="-2.424956010406e-2" z3="-3.934046126408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593479979568e1" y3="7.429931771137e-1" z3="-4.417939603104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599338958084e1" y3="2.172322377264e0" z3="-1.843268799125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719230025070e1" y3="2.841538383810e0" z3="-1.094163913974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969259660182e1" y3="3.053437321386e-2" z3="-4.051709523075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846609408289e1" y3="7.442119924274e-1" z3="-1.980083879462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842502646973e1" y3="2.121941724047e0" z3="-1.988535653618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966005098873e1" y3="2.886765071896e0" z3="-3.292094953841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.552180303592e-2" y3="4.245961513359e0" z3="2.973796554646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233723510432e0" y3="4.955101398940e0" z3="3.480718413513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228338667012e0" y3="6.381216425398e0" z3="5.339816751456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506358454721e-3" y3="7.091901595319e0" z3="5.715039073774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493868546226e0" y3="4.274444748754e0" z3="3.300294297996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256726010260e0" y3="4.977195221426e0" z3="4.366133192387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244634434289e0" y3="6.374200071537e0" z3="5.344352916855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476098729064e0" y3="7.112176450854e0" z3="4.104686752953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935002166618e0" y3="4.286201902130e0" z3="1.927394858618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719654550861e0" y3="4.977877795065e0" z3="3.673795688783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727408579226e0" y3="6.400812238264e0" z3="3.422139417938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926818463548e0" y3="7.069643834861e0" z3="1.014414266750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387011953105e0" y3="4.240146202175e0" z3="2.889259088473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150445533863e0" y3="4.961629455310e0" z3="2.696558278415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162126533840e0" y3="6.383341245815e0" z3="2.054618899785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387620289080e0" y3="7.051450040078e0" z3="1.144965564354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847965013145e0" y3="4.258396489946e0" z3="5.641295622502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613165668582e0" y3="4.957331840615e0" z3="4.718280768897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608147676810e0" y3="6.363534853893e0" z3="3.421727474207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849140409606e0" y3="7.053439603543e0" z3="2.899014452990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229857476557e1" y3="4.261842023863e0" z3="5.140026164802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107517675635e1" y3="4.972521318186e0" z3="6.285429426601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105847453526e1" y3="6.394004321103e0" z3="5.060372347102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230528409797e1" y3="7.120033668190e0" z3="4.190917756748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475248775137e1" y3="4.310192703414e0" z3="2.141949247113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354463134659e1" y3="4.988693191844e0" z3="4.432782156720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354309763032e1" y3="6.399793321436e0" z3="4.987077898346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477369882494e1" y3="7.097543799644e0" z3="3.944382924810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722076134271e1" y3="4.273646786131e0" z3="3.963489959251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598531554930e1" y3="4.990769175995e0" z3="1.766543025934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597741211152e1" y3="6.389290678162e0" z3="2.615693866937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718927274458e1" y3="7.134403076256e0" z3="-2.161126354168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967960991942e1" y3="4.273196510892e0" z3="1.238359441311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843791758653e1" y3="4.939144139735e0" z3="1.483891792267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848508327535e1" y3="6.388932630859e0" z3="1.845586117080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968972382412e1" y3="7.107318857777e0" z3="4.000051352848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.257331151412e-2" y3="8.492194103123e0" z3="4.208939156140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220951331465e0" y3="9.223663072510e0" z3="3.958762756629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225459950537e0" y3="1.065770443380e1" z3="2.683202089509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.132555524013e-2" y3="1.137959385742e1" z3="5.257120573117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455818145605e0" y3="8.477891559843e0" z3="2.151220202600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200989395985e0" y3="9.168132985129e0" z3="2.327612268898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216026371081e0" y3="1.064004998652e1" z3="-2.164299722671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490539269855e0" y3="1.136086502000e1" z3="-4.576858171766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897264098422e0" y3="8.451088412956e0" z3="-3.660588310908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630540955670e0" y3="9.200713850782e0" z3="-2.589186817723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685920804311e0" y3="1.065595902776e1" z3="-7.131389904634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913587875046e0" y3="1.134116078555e1" z3="4.734209952090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415546406974e0" y3="8.467199293491e0" z3="-2.457269393255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157150919733e0" y3="9.224704620043e0" z3="-4.349466909828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152025408342e0" y3="1.064996780185e1" z3="-6.741641439138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361091519630e0" y3="1.132018009516e1" z3="1.047280172955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838724576111e0" y3="8.447645246479e0" z3="-1.561595191338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622848441969e0" y3="9.221485711321e0" z3="1.154371081874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613020004224e0" y3="1.059525439795e1" z3="6.646683869079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856411965151e0" y3="1.131360807311e1" z3="9.968624495349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232514077578e1" y3="8.456135441874e0" z3="6.116305061545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111628912596e1" y3="9.188425704177e0" z3="-3.007387432524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108440140689e1" y3="1.064370303932e1" z3="-6.839713184000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228775202625e1" y3="1.134685976735e1" z3="1.313796726476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479831729081e1" y3="8.500004267371e0" z3="1.582906085984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356559893854e1" y3="9.127681674278e0" z3="-2.195625970884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354756271246e1" y3="1.068276843300e1" z3="-2.915389345928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478243118424e1" y3="1.138192662743e1" z3="-6.322286441888e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721722456680e1" y3="8.561922782012e0" z3="2.488521168405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599020919718e1" y3="9.240958180478e0" z3="1.504733239712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599369839503e1" y3="1.066964117669e1" z3="5.879736002482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723077560433e1" y3="1.134431542807e1" z3="1.586415086873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966793030343e1" y3="8.514508127664e0" z3="4.157473976814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843170624962e1" y3="9.233961444306e0" z3="3.499017256304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843294218050e1" y3="1.065947799391e1" z3="3.341514188703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967660383556e1" y3="1.136870690636e1" z3="3.173056430592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.276604544881e-3" y3="1.276191763192e1" z3="-1.463314249073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203928255755e0" y3="1.350464727513e1" z3="1.698204058427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225393463888e0" y3="1.491340653225e1" z3="1.093410159289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.140215508278e-2" y3="1.565171285950e1" z3="-2.716397864480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495315854872e0" y3="1.275805034040e1" z3="1.728764893724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251963407159e0" y3="1.345683828550e1" z3="-2.936644317220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271995021489e0" y3="1.493557112819e1" z3="-3.274153792166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486165363206e0" y3="1.563409691998e1" z3="1.065727709441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912030972415e0" y3="1.275474670891e1" z3="2.176443285768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690467510897e0" y3="1.346950583634e1" z3="1.597996709356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682460489972e0" y3="1.490598265099e1" z3="2.228336184308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912916075555e0" y3="1.560602459829e1" z3="3.237609590730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371953069512e0" y3="1.273974735715e1" z3="2.700239356752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147607455053e0" y3="1.345713805721e1" z3="3.079914239751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150152331236e0" y3="1.487596296211e1" z3="3.252152822654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378930424421e0" y3="1.555300263705e1" z3="2.394298379965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849320406962e0" y3="1.272409008589e1" z3="1.983543380395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600131881297e0" y3="1.344362174745e1" z3="2.543816258633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581741673336e0" y3="1.484991014455e1" z3="2.006741237592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807089956983e0" y3="1.558581137313e1" z3="-1.405826350489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229620502028e1" y3="1.274061017422e1" z3="2.229425955830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106523849054e1" y3="1.341552456931e1" z3="2.037381272450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109033629842e1" y3="1.483940060244e1" z3="-9.574873815890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233140014576e1" y3="1.557009909741e1" z3="7.262627861688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473242741730e1" y3="1.278113522746e1" z3="1.444743877809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352939592307e1" y3="1.347033022341e1" z3="2.354876266079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352468278419e1" y3="1.490479651256e1" z3="2.210348491617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477223286066e1" y3="1.563819884261e1" z3="2.965065620611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726135243977e1" y3="1.278393843426e1" z3="-5.430246326688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597198901160e1" y3="1.353361269518e1" z3="-2.841704033934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599690189936e1" y3="1.495007619760e1" z3="3.169262465781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721841687815e1" y3="1.563189338104e1" z3="3.963592481481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968556767307e1" y3="1.279318714728e1" z3="2.959109960401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847921438309e1" y3="1.351303722413e1" z3="2.723246323188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846340139120e1" y3="1.490967918770e1" z3="3.546622413833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969196119509e1" y3="1.562218435138e1" z3="3.173448378814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.421948087464e-4" y3="1.711261584193e1" z3="-4.031476640555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234047427421e0" y3="1.778158126750e1" z3="3.492787338765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221010519820e0" y3="1.919451621139e1" z3="3.352477056365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722085994557e-2" y3="1.988720006643e1" z3="2.395209846428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471693815365e0" y3="1.703415658952e1" z3="2.844458429994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265419476458e0" y3="1.778220550639e1" z3="2.277560402347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260742249238e0" y3="1.916797012049e1" z3="2.910510277151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502195672248e0" y3="1.987996447240e1" z3="2.725675599377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900543091314e0" y3="1.700951849506e1" z3="3.257904375059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702732923351e0" y3="1.773915945278e1" z3="3.908188169036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715818401228e0" y3="1.916797011731e1" z3="3.268809678105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943582632743e0" y3="1.988447872845e1" z3="2.005746103838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400200242608e0" y3="1.698422144134e1" z3="-7.417942993316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120050547119e0" y3="1.773343746454e1" z3="-3.004494194841e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161461746677e0" y3="1.918154819509e1" z3="1.750713778531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382659811502e0" y3="1.985915486132e1" z3="1.253430591575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845679681103e0" y3="1.703791798124e1" z3="7.717003037325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639680555938e0" y3="1.773866591998e1" z3="1.174912409717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628644448449e0" y3="1.913622394886e1" z3="1.500532493197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859347758494e0" y3="1.983854632960e1" z3="2.014994897231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229597226153e1" y3="1.699547681871e1" z3="-2.180182546435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105781769217e1" y3="1.772542140102e1" z3="5.000261386811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108145966002e1" y3="1.912671660194e1" z3="1.674029622233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231349158595e1" y3="1.985466993315e1" z3="1.694033729072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338220788e1" y3="1.703515620405e1" z3="2.239835608992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358094360620e1" y3="1.774892063878e1" z3="-1.484085656119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354328266517e1" y3="1.918571566236e1" z3="7.955294537087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475460683338e1" y3="1.988455344622e1" z3="2.934712497922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722357971001e1" y3="1.705066848159e1" z3="4.265869447926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599955623573e1" y3="1.775349390669e1" z3="3.019069319311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600330290565e1" y3="1.916620186040e1" z3="9.561285429345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721469246588e1" y3="1.984499364860e1" z3="2.595737627183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968394661677e1" y3="1.706052830279e1" z3="3.939686442506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845076396914e1" y3="1.776874746566e1" z3="4.247229813867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844272576231e1" y3="1.917589427807e1" z3="2.585775935288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967011563524e1" y3="1.989826702383e1" z3="2.045179675798e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.336546538362e-1" y3="1.654760075674e1" z3="-1.399593783579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682417458398e0" y3="1.731707485574e1" z3="-1.296752689474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300089161490e1" y3="1.736383794445e1" z3="-1.435447919942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355625632869e0" y3="1.418090275417e1" z3="-1.567544192474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042828668675e1" y3="1.515455490573e1" z3="-1.381686896557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663962343035e1" y3="1.323719041572e1" z3="-1.292302815156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.141511846074e0" y3="9.745079803124e0" z3="-1.354018698599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906270543159e0" y3="8.812362303433e0" z3="-1.598409413283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355882411198e1" y3="9.857670103691e0" z3="-1.470933964124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.095423910248e0" y3="8.697159119536e0" z3="-1.554543912313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044715648314e1" y3="8.681204650132e0" z3="-1.483266082721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789273749713e1" y3="6.800194178522e0" z3="-1.252725292745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.773576562224e0" y3="2.642347129267e0" z3="-1.599619845823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.541886682517e0" y3="2.652314351303e0" z3="-1.537651293525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394268875395e1" y3="2.620402643241e0" z3="-1.392629345019e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277036164345e0" y3="1.465365122537e0" z3="-1.481972147601e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778462114975e0" y3="1.521145455654e0" z3="-1.369154609024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656876644928e1" y3="2.580215665267e-1" z3="-1.647268550046e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0091,-.009,.004;-1.1909,.6989,-.1377;-1.1538,2.1461,-.3915;.0354,2.8957,.0049;2.5148,.0021,.0372;1.2682,.6815,-.2663;1.2758,2.1993,-.2126;2.516,2.874,.0967;4.9516,.0216,.0088;3.7089,.7254,-.0544;3.6885,2.1483,-.0593;4.9129,2.8978,-.2398;7.3789,-.009,-.0277;6.1832,.6932,-.1404;6.2185,2.1473,-.3684;7.4043,2.8781,.0518;9.8822,-.0124,.1589;8.654,.6865,-.1936;8.6638,2.1941,-.0632;9.8677,2.8583,.3927;12.3064,-.0026,.2412;11.0705,.7076,.2509;11.0682,2.1446,.3634;12.2778,2.8684,.3699;14.7193,.0218,-.0668;13.5177,.7001,.0919;13.4686,2.1547,-.089;14.7421,2.9085,-.1799;17.242,-.0242,-.3934;15.9348,.743,-.4418;15.9934,2.1723,-.1843;17.1923,2.8415,-.1094;19.6926,.0305,-.0405;18.4661,.7442,-.198;18.425,2.1219,-.1989;19.6601,2.8868,-.3292;.0155,4.246,.2974;-1.2337,4.9551,.3481;-1.2283,6.3812,.534;.0015,7.0919,.5715;2.4939,4.2744,.33;1.2567,4.9772,.4366;1.2446,6.3742,.5344;2.4761,7.1122,.4105;4.935,4.2862,.1927;3.7197,4.9779,.3674;3.7274,6.4008,.3422;4.9268,7.0696,.1014;7.387,4.2401,.2889;6.1504,4.9616,.2697;6.1621,6.3833,.2055;7.3876,7.0515,.1145;9.848,4.2584,.5641;8.6132,4.9573,.4718;8.6081,6.3635,.3422;9.8491,7.0534,.2899;12.2986,4.2618,.514;11.0752,4.9725,.6285;11.0585,6.394,.506;12.3053,7.12,.4191;14.7525,4.3102,.2142;13.5446,4.9887,.4433;13.5431,6.3998,.4987;14.7737,7.0975,.3944;17.2208,4.2736,.0396;15.9853,4.9908,.1767;15.9774,6.3893,.2616;17.1893,7.1344,-.0216;19.6796,4.2732,.1238;18.4379,4.9391,.1484;18.4851,6.3889,.0185;19.6897,7.1073,.4;-.0226,8.4922,.4209;-1.221,9.2237,.3959;-1.2255,10.6577,.2683;-.0213,11.3796,.0526;2.4558,8.4779,.2151;1.201,9.1681,.0233;1.216,10.64,-.2164;2.4905,11.3609,-.0458;4.8973,8.4511,-.3661;3.6305,9.2007,-.2589;3.6859,10.656,-.0713;4.9136,11.3412,.0473;7.4155,8.4672,-.2457;6.1572,9.2247,-.4349;6.152,10.65,-.0674;7.3611,11.3202,.1047;9.8387,8.4476,-.1562;8.6228,9.2215,.0115;8.613,10.5953,.0665;9.8564,11.3136,.0997;12.3251,8.4561,.0612;11.1163,9.1884,-.3007;11.0844,10.6437,-.0684;12.2878,11.3469,.0131;14.7983,8.5,.1583;13.5656,9.1277,-.2196;13.5476,10.6828,-.2915;14.7824,11.3819,-.0063;17.2172,8.5619,.2489;15.9902,9.241,.1505;15.9937,10.6696,.0588;17.2308,11.3443,.1586;19.6679,8.5145,.4157;18.4317,9.234,.3499;18.4329,10.6595,.3342;19.6766,11.3687,.3173;-.0083,12.7619,-.0146;-1.2039,13.5046,.1698;-1.2254,14.9134,.1093;-.0214,15.6517,-.2716;2.4953,12.7581,.0173;1.252,13.4568,-.2937;1.272,14.9356,-.3274;2.4862,15.6341,.1066;4.912,12.7547,.2176;3.6905,13.4695,.1598;3.6825,14.906,.2228;4.9129,15.606,.3238;7.372,12.7397,.27;6.1476,13.4571,.308;6.1502,14.876,.3252;7.3789,15.553,.2394;9.8493,12.7241,.1984;8.6001,13.4436,.2544;8.5817,14.8499,.2007;9.8071,15.5858,-.1406;12.2962,12.7406,.2229;11.0652,13.4155,.2037;11.0903,14.8394,-.0957;12.3314,15.5701,.0726;14.7324,12.7811,.1445;13.5294,13.4703,.2355;13.5247,14.9048,.221;14.7722,15.6382,.2965;17.2614,12.7839,-.0543;15.972,13.5336,-.0284;15.9969,14.9501,.3169;17.2184,15.6319,.3964;19.6856,12.7932,.2959;18.4792,13.513,.2723;18.4634,14.9097,.3547;19.692,15.6222,.3173;-.0006,17.1126,-.0403;-1.234,17.7816,.3493;-1.221,19.1945,.3352;.0172,19.8872,.2395;2.4717,17.0342,.2844;1.2654,17.7822,.2278;1.2607,19.168,.2911;2.5022,19.88,.2726;4.9005,17.0095,.3258;3.7027,17.7392,.3908;3.7158,19.168,.3269;4.9436,19.8845,.2006;7.4002,16.9842,-.0742;6.1201,17.7334,-.003;6.1615,19.1815,.1751;7.3827,19.8592,.1253;9.8457,17.0379,.0772;8.6397,17.7387,.1175;8.6286,19.1362,.1501;9.8593,19.8385,.2015;12.296,16.9955,-.218;11.0578,17.7254,.05;11.0815,19.1267,.1674;12.3135,19.8547,.1694;14.7934,17.0352,.224;13.5809,17.7489,-.1484;13.5433,19.1857,.0796;14.7546,19.8846,.0293;17.2236,17.0507,.4266;15.9996,17.7535,.3019;16.0033,19.1662,.0956;17.2147,19.845,.026;19.6839,17.0605,.394;18.4508,17.7687,.4247;18.4427,19.1759,.2586;19.6701,19.8983,.2045;-.1337,16.5476,-1.3996;6.6824,17.3171,-1.2968;13.0009,17.3638,-1.4354;1.3556,14.1809,-1.5675;10.4283,15.1546,-1.3817;16.6396,13.2372,-1.2923;1.1415,9.7451,-1.354;6.9063,8.8124,-1.5984;13.5588,9.8577,-1.4709;4.0954,8.6972,-1.5545;10.4472,8.6812,-1.4833;17.8927,6.8002,-1.2527;-1.7736,2.6423,-1.5996;5.5419,2.6523,-1.5377;13.9427,2.6204,-1.3926;1.277,1.4654,-1.482;8.7785,1.5211,-1.3692;16.5688,.258,-1.6473;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="187">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.079129979392e-3" y3="-8.966288824995e-3" z3="3.965972284706e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190897366732e0" y3="6.989458106372e-1" z3="-1.377383197416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153825991732e0" y3="2.146070022970e0" z3="-3.915100328993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.535273270512e-2" y3="2.895738001779e0" z3="4.918320639646e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514784688638e0" y3="2.051262826443e-3" z3="3.720008982830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268156554806e0" y3="6.815289326047e-1" z3="-2.663079107409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275794315878e0" y3="2.199279561902e0" z3="-2.125704159139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516007364789e0" y3="2.874003497667e0" z3="9.669101589509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951588104078e0" y3="2.162988085089e-2" z3="8.799642809123e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708876196080e0" y3="7.253635291485e-1" z3="-5.443454275148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688542137994e0" y3="2.148291678182e0" z3="-5.932548430425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912918902000e0" y3="2.897770342676e0" z3="-2.397505281099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378905600041e0" y3="-9.007415980963e-3" z3="-2.766496038000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183210083080e0" y3="6.931986222740e-1" z3="-1.404060957560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218499146698e0" y3="2.147270020226e0" z3="-3.684022336018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404346439577e0" y3="2.878091572657e0" z3="5.184858158142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882206802895e0" y3="-1.236101011496e-2" z3="1.589492445604e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.654042998054e0" y3="6.865380331315e-1" z3="-1.936111228477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663802108805e0" y3="2.194089582543e0" z3="-6.322630314009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867744901595e0" y3="2.858253541797e0" z3="3.927233004958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230642612737e1" y3="-2.605639233665e-3" z3="2.412323662135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107047640710e1" y3="7.076451648380e-1" z3="2.509442210408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106815675336e1" y3="2.144636605946e0" z3="3.634457387204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227776428479e1" y3="2.868383372791e0" z3="3.698785729074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471932302528e1" y3="2.179062655448e-2" z3="-6.679503477415e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351773852731e1" y3="7.001387797623e-1" z3="9.193551806669e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346856981248e1" y3="2.154664697121e0" z3="-8.901906950954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474210079088e1" y3="2.908509733152e0" z3="-1.798654981659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724197995541e1" y3="-2.424956010406e-2" z3="-3.934046126408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593479979568e1" y3="7.429931771137e-1" z3="-4.417939603104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599338958084e1" y3="2.172322377264e0" z3="-1.843268799125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719230025070e1" y3="2.841538383810e0" z3="-1.094163913974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969259660182e1" y3="3.053437321386e-2" z3="-4.051709523075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846609408289e1" y3="7.442119924274e-1" z3="-1.980083879462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842502646973e1" y3="2.121941724047e0" z3="-1.988535653618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966005098873e1" y3="2.886765071896e0" z3="-3.292094953841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.552180303592e-2" y3="4.245961513359e0" z3="2.973796554646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233723510432e0" y3="4.955101398940e0" z3="3.480718413513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228338667012e0" y3="6.381216425398e0" z3="5.339816751456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.506358454721e-3" y3="7.091901595319e0" z3="5.715039073774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493868546226e0" y3="4.274444748754e0" z3="3.300294297996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256726010260e0" y3="4.977195221426e0" z3="4.366133192387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244634434289e0" y3="6.374200071537e0" z3="5.344352916855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476098729064e0" y3="7.112176450854e0" z3="4.104686752953e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935002166618e0" y3="4.286201902130e0" z3="1.927394858618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719654550861e0" y3="4.977877795065e0" z3="3.673795688783e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727408579226e0" y3="6.400812238264e0" z3="3.422139417938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926818463548e0" y3="7.069643834861e0" z3="1.014414266750e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387011953105e0" y3="4.240146202175e0" z3="2.889259088473e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150445533863e0" y3="4.961629455310e0" z3="2.696558278415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.162126533840e0" y3="6.383341245815e0" z3="2.054618899785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387620289080e0" y3="7.051450040078e0" z3="1.144965564354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847965013145e0" y3="4.258396489946e0" z3="5.641295622502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613165668582e0" y3="4.957331840615e0" z3="4.718280768897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608147676810e0" y3="6.363534853893e0" z3="3.421727474207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849140409606e0" y3="7.053439603543e0" z3="2.899014452990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229857476557e1" y3="4.261842023863e0" z3="5.140026164802e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107517675635e1" y3="4.972521318186e0" z3="6.285429426601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105847453526e1" y3="6.394004321103e0" z3="5.060372347102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230528409797e1" y3="7.120033668190e0" z3="4.190917756748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475248775137e1" y3="4.310192703414e0" z3="2.141949247113e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354463134659e1" y3="4.988693191844e0" z3="4.432782156720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354309763032e1" y3="6.399793321436e0" z3="4.987077898346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477369882494e1" y3="7.097543799644e0" z3="3.944382924810e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722076134271e1" y3="4.273646786131e0" z3="3.963489959251e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598531554930e1" y3="4.990769175995e0" z3="1.766543025934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597741211152e1" y3="6.389290678162e0" z3="2.615693866937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718927274458e1" y3="7.134403076256e0" z3="-2.161126354168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967960991942e1" y3="4.273196510892e0" z3="1.238359441311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843791758653e1" y3="4.939144139735e0" z3="1.483891792267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848508327535e1" y3="6.388932630859e0" z3="1.845586117080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968972382412e1" y3="7.107318857777e0" z3="4.000051352848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.257331151412e-2" y3="8.492194103123e0" z3="4.208939156140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220951331465e0" y3="9.223663072510e0" z3="3.958762756629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225459950537e0" y3="1.065770443380e1" z3="2.683202089509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.132555524013e-2" y3="1.137959385742e1" z3="5.257120573117e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455818145605e0" y3="8.477891559843e0" z3="2.151220202600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200989395985e0" y3="9.168132985129e0" z3="2.327612268898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216026371081e0" y3="1.064004998652e1" z3="-2.164299722671e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.490539269855e0" y3="1.136086502000e1" z3="-4.576858171766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897264098422e0" y3="8.451088412956e0" z3="-3.660588310908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630540955670e0" y3="9.200713850782e0" z3="-2.589186817723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685920804311e0" y3="1.065595902776e1" z3="-7.131389904634e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913587875046e0" y3="1.134116078555e1" z3="4.734209952090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415546406974e0" y3="8.467199293491e0" z3="-2.457269393255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157150919733e0" y3="9.224704620043e0" z3="-4.349466909828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152025408342e0" y3="1.064996780185e1" z3="-6.741641439138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361091519630e0" y3="1.132018009516e1" z3="1.047280172955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838724576111e0" y3="8.447645246479e0" z3="-1.561595191338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622848441969e0" y3="9.221485711321e0" z3="1.154371081874e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613020004224e0" y3="1.059525439795e1" z3="6.646683869079e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856411965151e0" y3="1.131360807311e1" z3="9.968624495349e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232514077578e1" y3="8.456135441874e0" z3="6.116305061545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111628912596e1" y3="9.188425704177e0" z3="-3.007387432524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108440140689e1" y3="1.064370303932e1" z3="-6.839713184000e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228775202625e1" y3="1.134685976735e1" z3="1.313796726476e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479831729081e1" y3="8.500004267371e0" z3="1.582906085984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356559893854e1" y3="9.127681674278e0" z3="-2.195625970884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354756271246e1" y3="1.068276843300e1" z3="-2.915389345928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478243118424e1" y3="1.138192662743e1" z3="-6.322286441888e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721722456680e1" y3="8.561922782012e0" z3="2.488521168405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599020919718e1" y3="9.240958180478e0" z3="1.504733239712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599369839503e1" y3="1.066964117669e1" z3="5.879736002482e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723077560433e1" y3="1.134431542807e1" z3="1.586415086873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966793030343e1" y3="8.514508127664e0" z3="4.157473976814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843170624962e1" y3="9.233961444306e0" z3="3.499017256304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843294218050e1" y3="1.065947799391e1" z3="3.341514188703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967660383556e1" y3="1.136870690636e1" z3="3.173056430592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.276604544881e-3" y3="1.276191763192e1" z3="-1.463314249073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203928255755e0" y3="1.350464727513e1" z3="1.698204058427e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225393463888e0" y3="1.491340653225e1" z3="1.093410159289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.140215508278e-2" y3="1.565171285950e1" z3="-2.716397864480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495315854872e0" y3="1.275805034040e1" z3="1.728764893724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251963407159e0" y3="1.345683828550e1" z3="-2.936644317220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271995021489e0" y3="1.493557112819e1" z3="-3.274153792166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486165363206e0" y3="1.563409691998e1" z3="1.065727709441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912030972415e0" y3="1.275474670891e1" z3="2.176443285768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690467510897e0" y3="1.346950583634e1" z3="1.597996709356e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682460489972e0" y3="1.490598265099e1" z3="2.228336184308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912916075555e0" y3="1.560602459829e1" z3="3.237609590730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371953069512e0" y3="1.273974735715e1" z3="2.700239356752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147607455053e0" y3="1.345713805721e1" z3="3.079914239751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150152331236e0" y3="1.487596296211e1" z3="3.252152822654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378930424421e0" y3="1.555300263705e1" z3="2.394298379965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849320406962e0" y3="1.272409008589e1" z3="1.983543380395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600131881297e0" y3="1.344362174745e1" z3="2.543816258633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581741673336e0" y3="1.484991014455e1" z3="2.006741237592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807089956983e0" y3="1.558581137313e1" z3="-1.405826350489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229620502028e1" y3="1.274061017422e1" z3="2.229425955830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106523849054e1" y3="1.341552456931e1" z3="2.037381272450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109033629842e1" y3="1.483940060244e1" z3="-9.574873815890e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233140014576e1" y3="1.557009909741e1" z3="7.262627861688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473242741730e1" y3="1.278113522746e1" z3="1.444743877809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352939592307e1" y3="1.347033022341e1" z3="2.354876266079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352468278419e1" y3="1.490479651256e1" z3="2.210348491617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477223286066e1" y3="1.563819884261e1" z3="2.965065620611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726135243977e1" y3="1.278393843426e1" z3="-5.430246326688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597198901160e1" y3="1.353361269518e1" z3="-2.841704033934e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599690189936e1" y3="1.495007619760e1" z3="3.169262465781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721841687815e1" y3="1.563189338104e1" z3="3.963592481481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968556767307e1" y3="1.279318714728e1" z3="2.959109960401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847921438309e1" y3="1.351303722413e1" z3="2.723246323188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846340139120e1" y3="1.490967918770e1" z3="3.546622413833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969196119509e1" y3="1.562218435138e1" z3="3.173448378814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-6.421948087464e-4" y3="1.711261584193e1" z3="-4.031476640555e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234047427421e0" y3="1.778158126750e1" z3="3.492787338765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221010519820e0" y3="1.919451621139e1" z3="3.352477056365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722085994557e-2" y3="1.988720006643e1" z3="2.395209846428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471693815365e0" y3="1.703415658952e1" z3="2.844458429994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265419476458e0" y3="1.778220550639e1" z3="2.277560402347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260742249238e0" y3="1.916797012049e1" z3="2.910510277151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502195672248e0" y3="1.987996447240e1" z3="2.725675599377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900543091314e0" y3="1.700951849506e1" z3="3.257904375059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.702732923351e0" y3="1.773915945278e1" z3="3.908188169036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715818401228e0" y3="1.916797011731e1" z3="3.268809678105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943582632743e0" y3="1.988447872845e1" z3="2.005746103838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400200242608e0" y3="1.698422144134e1" z3="-7.417942993316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120050547119e0" y3="1.773343746454e1" z3="-3.004494194841e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161461746677e0" y3="1.918154819509e1" z3="1.750713778531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382659811502e0" y3="1.985915486132e1" z3="1.253430591575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845679681103e0" y3="1.703791798124e1" z3="7.717003037325e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639680555938e0" y3="1.773866591998e1" z3="1.174912409717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628644448449e0" y3="1.913622394886e1" z3="1.500532493197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859347758494e0" y3="1.983854632960e1" z3="2.014994897231e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229597226153e1" y3="1.699547681871e1" z3="-2.180182546435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105781769217e1" y3="1.772542140102e1" z3="5.000261386811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108145966002e1" y3="1.912671660194e1" z3="1.674029622233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231349158595e1" y3="1.985466993315e1" z3="1.694033729072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479338220788e1" y3="1.703515620405e1" z3="2.239835608992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358094360620e1" y3="1.774892063878e1" z3="-1.484085656119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354328266517e1" y3="1.918571566236e1" z3="7.955294537087e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475460683338e1" y3="1.988455344622e1" z3="2.934712497922e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722357971001e1" y3="1.705066848159e1" z3="4.265869447926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599955623573e1" y3="1.775349390669e1" z3="3.019069319311e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600330290565e1" y3="1.916620186040e1" z3="9.561285429345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721469246588e1" y3="1.984499364860e1" z3="2.595737627183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968394661677e1" y3="1.706052830279e1" z3="3.939686442506e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845076396914e1" y3="1.776874746566e1" z3="4.247229813867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844272576231e1" y3="1.917589427807e1" z3="2.585775935288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967011563524e1" y3="1.989826702383e1" z3="2.045179675798e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.336546538362e-1" y3="1.654760075674e1" z3="-1.399593783579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.682417458398e0" y3="1.731707485574e1" z3="-1.296752689474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300089161490e1" y3="1.736383794445e1" z3="-1.435447919942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355625632869e0" y3="1.418090275417e1" z3="-1.567544192474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042828668675e1" y3="1.515455490573e1" z3="-1.381686896557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663962343035e1" y3="1.323719041572e1" z3="-1.292302815156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.141511846074e0" y3="9.745079803124e0" z3="-1.354018698599e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906270543159e0" y3="8.812362303433e0" z3="-1.598409413283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355882411198e1" y3="9.857670103691e0" z3="-1.470933964124e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.095423910248e0" y3="8.697159119536e0" z3="-1.554543912313e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044715648314e1" y3="8.681204650132e0" z3="-1.483266082721e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789273749713e1" y3="6.800194178522e0" z3="-1.252725292745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.773576562224e0" y3="2.642347129267e0" z3="-1.599619845823e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.541886682517e0" y3="2.652314351303e0" z3="-1.537651293525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394268875395e1" y3="2.620402643241e0" z3="-1.392629345019e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277036164345e0" y3="1.465365122537e0" z3="-1.481972147601e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778462114975e0" y3="1.521145455654e0" z3="-1.369154609024e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656876644928e1" y3="2.580215665267e-1" z3="-1.647268550046e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0091,-.009,.004;-1.1909,.6989,-.1377;-1.1538,2.1461,-.3915;.0354,2.8957,.0049;2.5148,.0021,.0372;1.2682,.6815,-.2663;1.2758,2.1993,-.2126;2.516,2.874,.0967;4.9516,.0216,.0088;3.7089,.7254,-.0544;3.6885,2.1483,-.0593;4.9129,2.8978,-.2398;7.3789,-.009,-.0277;6.1832,.6932,-.1404;6.2185,2.1473,-.3684;7.4043,2.8781,.0518;9.8822,-.0124,.1589;8.654,.6865,-.1936;8.6638,2.1941,-.0632;9.8677,2.8583,.3927;12.3064,-.0026,.2412;11.0705,.7076,.2509;11.0682,2.1446,.3634;12.2778,2.8684,.3699;14.7193,.0218,-.0668;13.5177,.7001,.0919;13.4686,2.1547,-.089;14.7421,2.9085,-.1799;17.242,-.0242,-.3934;15.9348,.743,-.4418;15.9934,2.1723,-.1843;17.1923,2.8415,-.1094;19.6926,.0305,-.0405;18.4661,.7442,-.198;18.425,2.1219,-.1989;19.6601,2.8868,-.3292;.0155,4.246,.2974;-1.2337,4.9551,.3481;-1.2283,6.3812,.534;.0015,7.0919,.5715;2.4939,4.2744,.33;1.2567,4.9772,.4366;1.2446,6.3742,.5344;2.4761,7.1122,.4105;4.935,4.2862,.1927;3.7197,4.9779,.3674;3.7274,6.4008,.3422;4.9268,7.0696,.1014;7.387,4.2401,.2889;6.1504,4.9616,.2697;6.1621,6.3833,.2055;7.3876,7.0515,.1145;9.848,4.2584,.5641;8.6132,4.9573,.4718;8.6081,6.3635,.3422;9.8491,7.0534,.2899;12.2986,4.2618,.514;11.0752,4.9725,.6285;11.0585,6.394,.506;12.3053,7.12,.4191;14.7525,4.3102,.2142;13.5446,4.9887,.4433;13.5431,6.3998,.4987;14.7737,7.0975,.3944;17.2208,4.2736,.0396;15.9853,4.9908,.1767;15.9774,6.3893,.2616;17.1893,7.1344,-.0216;19.6796,4.2732,.1238;18.4379,4.9391,.1484;18.4851,6.3889,.0185;19.6897,7.1073,.4;-.0226,8.4922,.4209;-1.221,9.2237,.3959;-1.2255,10.6577,.2683;-.0213,11.3796,.0526;2.4558,8.4779,.2151;1.201,9.1681,.0233;1.216,10.64,-.2164;2.4905,11.3609,-.0458;4.8973,8.4511,-.3661;3.6305,9.2007,-.2589;3.6859,10.656,-.0713;4.9136,11.3412,.0473;7.4155,8.4672,-.2457;6.1572,9.2247,-.4349;6.152,10.65,-.0674;7.3611,11.3202,.1047;9.8387,8.4476,-.1562;8.6228,9.2215,.0115;8.613,10.5953,.0665;9.8564,11.3136,.0997;12.3251,8.4561,.0612;11.1163,9.1884,-.3007;11.0844,10.6437,-.0684;12.2878,11.3469,.0131;14.7983,8.5,.1583;13.5656,9.1277,-.2196;13.5476,10.6828,-.2915;14.7824,11.3819,-.0063;17.2172,8.5619,.2489;15.9902,9.241,.1505;15.9937,10.6696,.0588;17.2308,11.3443,.1586;19.6679,8.5145,.4157;18.4317,9.234,.3499;18.4329,10.6595,.3342;19.6766,11.3687,.3173;-.0083,12.7619,-.0146;-1.2039,13.5046,.1698;-1.2254,14.9134,.1093;-.0214,15.6517,-.2716;2.4953,12.7581,.0173;1.252,13.4568,-.2937;1.272,14.9356,-.3274;2.4862,15.6341,.1066;4.912,12.7547,.2176;3.6905,13.4695,.1598;3.6825,14.906,.2228;4.9129,15.606,.3238;7.372,12.7397,.27;6.1476,13.4571,.308;6.1502,14.876,.3252;7.3789,15.553,.2394;9.8493,12.7241,.1984;8.6001,13.4436,.2544;8.5817,14.8499,.2007;9.8071,15.5858,-.1406;12.2962,12.7406,.2229;11.0652,13.4155,.2037;11.0903,14.8394,-.0957;12.3314,15.5701,.0726;14.7324,12.7811,.1445;13.5294,13.4703,.2355;13.5247,14.9048,.221;14.7722,15.6382,.2965;17.2614,12.7839,-.0543;15.972,13.5336,-.0284;15.9969,14.9501,.3169;17.2184,15.6319,.3964;19.6856,12.7932,.2959;18.4792,13.513,.2723;18.4634,14.9097,.3547;19.692,15.6222,.3173;-.0006,17.1126,-.0403;-1.234,17.7816,.3493;-1.221,19.1945,.3352;.0172,19.8872,.2395;2.4717,17.0342,.2844;1.2654,17.7822,.2278;1.2607,19.168,.2911;2.5022,19.88,.2726;4.9005,17.0095,.3258;3.7027,17.7392,.3908;3.7158,19.168,.3269;4.9436,19.8845,.2006;7.4002,16.9842,-.0742;6.1201,17.7334,-.003;6.1615,19.1815,.1751;7.3827,19.8592,.1253;9.8457,17.0379,.0772;8.6397,17.7387,.1175;8.6286,19.1362,.1501;9.8593,19.8385,.2015;12.296,16.9955,-.218;11.0578,17.7254,.05;11.0815,19.1267,.1674;12.3135,19.8547,.1694;14.7934,17.0352,.224;13.5809,17.7489,-.1484;13.5433,19.1857,.0796;14.7546,19.8846,.0293;17.2236,17.0507,.4266;15.9996,17.7535,.3019;16.0033,19.1662,.0956;17.2147,19.845,.026;19.6839,17.0605,.394;18.4508,17.7687,.4247;18.4427,19.1759,.2586;19.6701,19.8983,.2045;-.1337,16.5476,-1.3996;6.6824,17.3171,-1.2968;13.0009,17.3638,-1.4354;1.3556,14.1809,-1.5675;10.4283,15.1546,-1.3817;16.6396,13.2372,-1.2923;1.1415,9.7451,-1.354;6.9063,8.8124,-1.5984;13.5588,9.8577,-1.4709;4.0954,8.6972,-1.5545;10.4472,8.6812,-1.4833;17.8927,6.8002,-1.2527;-1.7736,2.6423,-1.5996;5.5419,2.6523,-1.5377;13.9427,2.6204,-1.3926;1.277,1.4654,-1.482;8.7785,1.5211,-1.3692;16.5688,.258,-1.6473;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6324080</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6308653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0312492</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6411685</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6330349</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0166740</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6333315</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6324260</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274479</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6342516</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6334714</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0265700</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6343139</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6339269</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279805</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6343172</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6340682</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283441</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6342817</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6341653</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284072</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6343002</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6342479</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284219</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.634112</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.830745808101e-2 2.734955264871e-2 4.321381882978e-4 -4.780069320500e-3 3.163786179028e-2 -1.488987526371e-2 3.552720155921e-2 -8.522434904769e-3 3.351951699948e-2 -7.828107094383e-2 5.140012036598e-2 1.561956259968e-2 -3.526422956951e-2 -2.903763479821e-2 1.241094344430e-2 -2.342332160281e-2 2.736922895792e-2 -2.776045143005e-2 7.165571623158e-2 -5.399540162234e-2 -2.911914639358e-2 -8.035818571351e-3 -8.524380013634e-3 -1.027748224803e-2 -4.763728374483e-2 3.103026907645e-2 1.892764027120e-2 1.054853882144e-1 -5.303573440404e-3 4.483072083254e-4 -1.527681744111e-2 2.149296786766e-2 -1.642090847986e-2 -2.230704669325e-2 -1.015101387103e-2 -1.508706864981e-2 1.462118503618e-2 9.884884637473e-3 -1.444910467724e-2 2.769827204892e-2 1.561865687072e-2 2.178725134085e-2 1.514495110710e-2 4.630234318665e-2 2.473342143105e-2 -4.337266947544e-2 -8.293943736695e-3 1.697415792614e-3 5.142998690570e-2 4.130924746748e-2 
-7.703393592552e-3 -3.667879452276e-2 4.985903285400e-2 -6.540866757435e-3 -2.516965814414e-2 -5.084309394875e-2 2.595889631372e-3 -5.590174147906e-3 -3.351664933771e-3 1.023601966942e-3 3.509687687796e-2 8.993841762864e-3 2.451940033038e-2 -1.219935182623e-1 -7.639546564651e-2 -6.092464712833e-3 3.760280023075e-2 4.371454184407e-2 -2.105781444116e-3 1.406546322475e-2 6.763963797912e-3 4.281946211802e-3 -3.542744609267e-2 -1.041866064053e-2 9.673511978421e-3 -1.035909902531e-2 1.794095303497e-2 -1.169230848776e-2 4.948642581739e-2 -1.048888345336e-2 -1.247829903824e-2 -4.125323241483e-2 -1.692793666154e-2 1.412558219284e-2 -3.131901495678e-2 -2.531998237301e-2 1.828795413069e-2 -1.052625190750e-3 3.745891361340e-3 -5.809402642155e-3 -3.900114334620e-2 6.240902469035e-2 -2.994363805978e-2 2.392030684474e-2 1.697913072477e-2 -3.058248726407e-2 -1.556838813719e-3 -7.260576607902e-2 4.877866408720e-3 1.157893545994e-2 1.967452084742e-2 -2.903894996141e-3 1.360036346249e-2 -3.437833585740e-4 -2.809002012987e-3 
-5.911974190218e-2 5.390999751807e-3 7.107426262640e-2 4.447600215920e-2 -6.068447579065e-2 -3.730810951817e-3 -2.741754319237e-2 4.575629326572e-2 -1.900911225578e-2 3.858462757873e-3 -4.562686465356e-2 -1.030229623505e-2 -3.500615797857e-3 1.424648057224e-2 -1.505806945615e-4 1.118882852077e-1 -7.506977127299e-3 2.628121275878e-2 -7.925378032512e-2 -7.958097944393e-3 1.915882901866e-3 1.122163471297e-2 4.040317506694e-2 -8.116422321073e-3 4.636366183446e-3 -2.908030239330e-2 -3.975994839242e-3 9.843347843814e-2 -1.328827464734e-2 -2.595962700514e-2 -9.086938157461e-2 -1.576197118604e-2 1.224379596322e-2 8.072145754461e-2 8.714462330610e-3 -1.461190469444e-3 -8.104934712684e-2 5.177240339451e-3 -1.157709261282e-3 4.690191843759e-2 -1.774634672562e-2 -5.530581061158e-3 -5.663151231259e-2 -1.190542067455e-2 6.407113562389e-4 7.130435192606e-2 -1.905068906530e-2 -2.448460562360e-3 3.735724430481e-2 1.869283467397e-2 -9.161689914673e-3 -1.021827205576e-1 2.414395435375e-2 7.330153954935e-3 1.562037099416e-2 
-1.483332876715e-2 -5.897262922570e-3 1.180561146706e-2 1.382216417844e-3 8.863910280542e-3 2.417779066843e-2 -4.387991194146e-3 1.439442053730e-2 -3.845703822173e-2 -4.541122643354e-2 1.602190087468e-2 5.490474874118e-2 7.718710934140e-2 8.176159500337e-3 -5.879334454543e-2 5.303913255997e-3 -3.974950585215e-2 -4.262963076530e-3 7.402377072287e-2 -1.164918310668e-2 4.235154119357e-2 -1.303941480029e-3 1.524879145535e-2 3.054198163524e-2 -4.836424602780e-2 -2.897012644479e-2 -1.564742555830e-2 -1.648314414883e-2 4.180224718424e-4 -2.113230508557e-2 1.152543648280e-1 -1.234640753346e-2 -1.425742118385e-3 -4.887378668292e-2 3.029216182326e-2 -1.752801731236e-2 1.041870903107e-2 9.068892546628e-3 2.766678760750e-2 -2.234909240603e-2 1.340372999849e-2 1.981975634352e-2 -7.996257564154e-3 1.510817713194e-2 -1.386379147145e-2 2.709467325692e-2 -1.034569894026e-2 -4.108677191319e-2 4.846280823361e-3 -1.377535438346e-2 4.154298917979e-2 -4.053236649069e-2 -3.127235377695e-2 -7.293463805380e-3 -2.265382539446e-3 
-3.520388024193e-2 -2.555229017953e-2 -6.201870496405e-3 -9.262872851361e-3 -2.822351784271e-2 6.459031934506e-3 1.784056186387e-2 3.046035369991e-2 1.990792686032e-3 2.793893608945e-2 1.928665602667e-4 3.580146875629e-2 3.374872874026e-2 -1.149920788258e-3 1.683521038176e-2 -2.268120405640e-2 3.985001157219e-2 1.503809470455e-2 -3.893928595285e-2 2.180610510607e-2 -2.459713914290e-2 -1.989918900605e-2 -5.903510170272e-2 2.519008108012e-2 -1.590846632275e-2 2.163480472389e-2 5.998825458114e-2 -6.934829198829e-2 -2.022780147859e-2 1.532548253130e-2 -4.198658123288e-2 -1.179258494625e-2 -5.034072211625e-2 -3.112905233332e-3 6.355842157194e-2 4.610941536147e-2 2.980643060812e-2 -1.434284433660e-2 -3.519837926685e-2 -1.978742168750e-2 -4.700258012427e-3 5.904119766709e-2 6.017385287051e-2 -2.808674022290e-3 -8.540974882281e-2 -5.609463630220e-2 2.280358838103e-2 -9.066100741437e-2 -3.198823066535e-2 7.831067438816e-2 1.972284606888e-2 -3.502006651369e-2 -5.483180298532e-2 1.767583318896e-2 1.116579493039e-2 
-5.620614661082e-2 -2.215487567426e-2 1.049173698100e-2 1.038710080803e-1 2.303132557707e-2 -9.606178557575e-3 1.388379409267e-2 -1.053665912109e-1 4.201800096675e-2 -3.937793544247e-2 4.020399024923e-2 5.892629814531e-3 -1.160289685477e-3 -1.866628389617e-2 1.233378048033e-2 1.694212224921e-2 7.444543010407e-3 -6.425840510170e-3 1.722178614111e-2 -3.127576595986e-3 -2.038033153667e-2 2.388078783131e-2 9.862386695483e-3 -8.851341198791e-3 -1.375571647598e-2 2.369414844574e-2 -2.821274658642e-2 -1.170299210408e-1 -4.405688915208e-2 -4.494948084554e-2 8.472099118265e-2 -1.454105261772e-2 -4.945560474933e-4 -9.615175159335e-2 6.947923560689e-2 -1.301099471984e-2 8.303586161047e-2 -5.899999203098e-2 2.828119764935e-2 -4.652184715841e-2 -2.660906528491e-2 -2.435514409899e-2 -4.290944153347e-2 1.332159453715e-2 3.111937344254e-2 -5.124666889515e-2 -1.531724762475e-2 8.147556342300e-3 1.619627355767e-2 2.401154531816e-2 1.051793524134e-2 -1.778658779820e-2 -3.548949200272e-2 2.534716474801e-2 -3.361966145824e-2 
-1.876512445365e-2 1.726979583428e-2 6.357958597764e-2 -3.217487807856e-3 -1.884426629687e-2 -3.383469807232e-2 1.341714526870e-2 -7.370948370038e-3 -3.026153633043e-2 -3.192589295723e-2 5.718201610704e-2 -1.443823281340e-1 -1.221454060965e-1 4.061490450304e-3 8.576274612494e-3 1.394345333878e-2 -2.876217838654e-2 4.870260918208e-2 3.772493830404e-3 -5.150080263056e-3 5.531293876174e-4 -2.823696851108e-2 -3.190534960663e-2 6.384828443720e-2 -9.012682439065e-2 -1.428895150204e-2 7.319998186036e-2 5.204748550018e-2 3.411442509938e-2 -1.560611830636e-2 8.824045531931e-2 -4.642053472745e-3 -3.755096523821e-2 -5.946468719821e-2 9.578185987808e-3 1.378087441555e-2 6.266290941233e-2 -8.156408674534e-3 -2.303993793430e-2 -4.013673989114e-3 1.329047997159e-3 2.136593090408e-2 2.592729801238e-2 5.625188305654e-3 -2.380961705619e-2 -2.145615704575e-2 -3.240455299885e-2 -1.472915571419e-1 6.013108771886e-4 -4.689161042096e-2 1.972995719731e-2 1.655577487579e-2 -4.186831342811e-3 6.057038220696e-2 -7.624674635597e-2 
4.942478712419e-4 -4.183986149890e-3 -5.448824625657e-2 1.148528024905e-2 -6.357017563073e-2 -1.867415538081e-3 -1.146396886340e-2 1.130749289248e-1 2.758663542802e-2 -1.282527102689e-2 2.593978282883e-2 -3.786058825968e-2 3.805475534000e-2 7.104534470930e-2 -3.997895327999e-2 -8.572917569712e-3 5.288506838851e-2 5.148845824241e-2 5.139491945515e-2 1.332249337740e-2 -6.813940393734e-2 -4.125872749851e-3 -6.816065417882e-2 9.118629740792e-2 2.959126364739e-2 -7.293358298723e-3 -1.169752882707e-2 -2.599701580682e-3 2.125771166662e-2 4.579101525287e-2 4.540147074066e-2 -5.037619958857e-2 2.065417832706e-2 3.660981321158e-2 2.193927920382e-2 -2.124258215058e-2 -1.229710749705e-2 2.742876765261e-2 -1.614065907650e-2 -1.582695621878e-2 -8.872221774900e-3 -2.121377174827e-2 1.307785573094e-2 4.180209261641e-2 -2.918474930470e-3 -1.329950227971e-2 -3.600148782683e-2 5.419741788142e-2 6.208379962540e-3 -8.161622139016e-3 -6.141965651922e-2 -1.180591927170e-2 -9.602029816031e-5 -2.904899485811e-2 3.066259521102e-2 
-1.676027341362e-2 4.290918528557e-2 -2.907008156485e-3 -1.903988391180e-2 -7.065604442394e-4 -1.703315368474e-2 2.586381027638e-3 -4.036938518963e-2 2.098787732411e-2 -4.799675423082e-2 5.259785355574e-2 -1.038699218126e-2 4.563486315681e-2 -1.984482307452e-2 -1.663585132156e-2 4.074062233043e-2 -2.304453855274e-2 -1.741335617807e-4 3.628148042678e-2 -4.866456270476e-2 -1.209769390331e-2 -5.889764007881e-3 5.382595966794e-2 -1.221108187427e-2 7.171506949107e-2 -4.777682652437e-2 -7.792178705699e-3 -1.790233235955e-2 4.133936847706e-2 -1.925216607837e-2 2.164273637810e-2 -3.075226997881e-2 7.716208902617e-4 -3.164743133097e-2 3.851989688555e-2 -7.049219942448e-3 -2.374796821070e-2 9.449052346028e-2 2.888598482655e-2 -2.130589349119e-2 -9.659688799706e-3 1.658968495706e-2 -2.817347025198e-2 -5.341906504322e-2 -1.131587225140e-2 9.267632584997e-2 -2.477013121207e-3 7.062400537505e-3 -7.576184662116e-2 1.836738144301e-2 1.816927660603e-2 -1.306493522946e-3 6.866095270358e-2 3.046819192741e-2 -2.176272972905e-2 
5.006843675090e-3 -2.598308765836e-2 6.635281083576e-3 -8.813064805986e-3 3.859105500330e-2 -2.186761687064e-2 -2.596020874487e-2 -3.461705018952e-2 -4.052116118644e-3 5.495359602983e-2 3.194371227069e-2 5.137316914288e-3 -3.435655533419e-2 2.445723351917e-2 -2.467137146440e-2 1.233374439565e-3 7.968152513091e-3 -2.716891316358e-2 -1.966283082748e-2 4.444910634474e-3 5.397068413870e-2 9.687714423394e-2 -2.476483993880e-2 -1.214631178939e-2 -1.041894120207e-1 2.444177641052e-3 5.431829360502e-2 2.211081296302e-2 2.269330776138e-2 -8.746606270826e-3 -3.605336363358e-2 2.924802203000e-2 5.686370716107e-3 9.679206333701e-2 -1.250016931110e-2 -5.667964584360e-3 -2.090110548535e-2 7.667718263919e-3 3.741292511747e-2 3.656222628410e-2 2.263914209346e-3 -5.708920110608e-2 -1.716936943160e-2 1.488211570497e-2 2.855553700401e-2 1.181298140858e-2 -2.597317338915e-3 -2.065706887818e-2 1.285823969137e-2 2.167357598183e-2 -1.775039605500e-2 2.963117620998e-2 -3.297980742792e-2 5.730685142575e-2 5.322549428829e-3 
1.996978714919e-2 -2.726725888951e-3 4.401153298705e-2 -1.037050171118e-1 -1.421242153738e-3 -1.497278513971e-3 5.688393802060e-2 -1.634288304299e-2 2.445002963913e-2 -4.188181263306e-2 1.044774074157e-2 -4.768334060331e-2 -3.141594905458e-2 -2.028718450496e-2 3.203332252306e-2 1.602329210891e-2 -2.590705739712e-2 2.164276924398e-2 -1.224188749314e-2 1.076173014612e-2 4.272447272370e-2 5.669062217190e-2 2.540533076674e-2 -6.590718538530e-3 5.994855147931e-2 -3.489531274905e-2 -8.988631898092e-3 1.015384792386e-2 -6.916208502699e-3 1.558784947526e-2 4.156132085674e-2 -3.290109723621e-2 2.883088117187e-3 -8.632285457540e-2 1.644743843357e-2 -1.017593926478e-2 2.301264068910e-2 -1.812852412535e-2 8.568722151042e-3 1.590317493498e-2 2.173750520553e-2 -1.777404202516e-3 5.352371341752e-2 9.856146990589e-3 -3.086606016364e-2 3.002704474022e-2 9.290465491744e-3 -1.773037356174e-2 -5.479055343596e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-6.918613190264e-2 8.616786378989e-2 -1.952322687886e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.472915571419e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">3.795555985485e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.472915571419e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015887152803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951836688272e-1 5.087276369027e-1 4.661203913876e-1 7.493382561319e-1 4.554890797647e-1 4.990916868248e-1 1.903862068706e-1 4.877118477668e-1 4.886197235046e-2 3.136888849483e-2 6.915739155674e-3 3.122573023509e-2 4.546604809052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022594459621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024617548879e-1 5.037511570125e-1 4.685513438942e-1 7.631045677387e-1 4.582146770749e-1 4.724513006182e-1 1.837427416915e-1 5.078363043673e-1 4.621494821062e-2 2.651164118749e-2 5.726166197252e-3 3.511072305875e-2 4.891713368167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989748072448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910483820208e-1 5.850408054973e-1 3.921554030487e-1 5.816914609308e-1 4.013699794918e-1 5.357844946402e-1 3.049951203481e-1 5.087329981878e-1 4.957534761767e-2 6.454126023546e-2 6.178189675349e-2 5.662314119594e-2 5.640778247944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033517216494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158194583735e-1 4.988871141064e-1 4.700694608750e-1 7.512738467031e-1 4.926325330953e-1 4.932201241157e-1 1.959546482405e-1 4.564607360716e-1 4.793099858125e-2 2.828541719586e-2 1.251821849939e-2 2.586359116125e-2 4.460106947491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013008844729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945152099754e-1 5.089749544057e-1 4.557368875358e-1 7.552350313569e-1 4.579306241485e-1 5.012060180615e-1 1.907233034114e-1 4.879277587684e-1 4.757293609432e-2 3.032562422059e-2 6.816070477990e-3 2.955997284882e-2 4.648445342359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996067068244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004571188585e-1 5.810411169361e-1 4.050231036667e-1 5.919459525092e-1 3.975569398737e-1 4.862286802380e-1 2.935865504306e-1 5.555678631874e-1 5.615787235118e-2 5.541465846581e-2 6.072469692585e-2 6.275926438675e-2 4.960325041412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983250494741e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.965112579642e-1 5.840464083159e-1 3.970416014785e-1 5.826906698501e-1 3.881969010690e-1 4.990539671326e-1 2.887590212757e-1 5.644741913230e-1 5.346729478580e-2 5.034128513552e-2 6.430934909324e-2 6.409273828498e-2 5.026580903193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017277886553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910846474056e-1 5.100604972269e-1 4.581279678428e-1 7.589381107152e-1 4.592455000252e-1 4.963187889151e-1 1.921295936787e-1 4.873889360275e-1 4.756340905015e-2 3.153555940505e-2 7.087310470596e-3 3.082633030679e-2 4.697123548320e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989203841010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805425035979e-1 5.175345175420e-1 4.569128728931e-1 7.507576950052e-1 4.331461191546e-1 4.959332798832e-1 1.813389067812e-1 5.106881971983e-1 4.708159864455e-2 3.056834889954e-2 3.896183534704e-3 3.419358599617e-2 4.661003187927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998572269143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759976667266e-1 5.203460349293e-1 4.440386238797e-1 7.530414423460e-1 4.533768403209e-1 5.030680162036e-1 1.796060383369e-1 5.013652464737e-1 4.661992241603e-2 3.502926858064e-2 3.443424965865e-3 3.418079308814e-2 4.845895087570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009218948691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955604657224e-1 5.096615976025e-1 4.284725484443e-1 7.481724362527e-1 4.725915162238e-1 5.158002371917e-1 1.879858257483e-1 4.852257221869e-1 4.657210172937e-2 3.478479389611e-2 6.454570950715e-3 2.888707846968e-2 4.905005427258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973644103276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925751622623e-1 5.841406910584e-1 4.080757247241e-1 5.703176759333e-1 3.821458599976e-1 5.385565259430e-1 2.980939733794e-1 5.221227561635e-1 4.947581559873e-2 5.660246138787e-2 6.793971894270e-2 5.305881597562e-2 5.053892190927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019379630768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980361516165e-1 5.063051505199e-1 4.628829778134e-1 7.688655601479e-1 4.514636721375e-1 4.983197591211e-1 1.799774717465e-1 4.918238191136e-1 4.822781908043e-2 3.176789079184e-2 4.372754736711e-3 3.047735175331e-2 4.685925218932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020025637789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007601724738e-1 5.049796428876e-1 4.673490578477e-1 7.596286644782e-1 4.613801329890e-1 4.732257463798e-1 1.840115529403e-1 5.067308855867e-1 4.537096286896e-2 2.700884464583e-2 5.304761987695e-3 3.564939249238e-2 4.862582021151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996344074645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933839797333e-1 5.822496041071e-1 3.958415167014e-1 5.930971586871e-1 4.112879282637e-1 5.315192760484e-1 3.041849125431e-1 4.962157451098e-1 5.040831517925e-2 6.347652591408e-2 5.962864044118e-2 5.794976518913e-2 5.710070672709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033064862280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.161489851296e-1 4.980861597299e-1 4.683369631254e-1 7.546950283038e-1 4.805803963694e-1 4.946364057752e-1 1.973082265651e-1 4.630881595056e-1 4.766844529816e-2 2.960926757345e-2 1.133248081625e-2 2.555052998807e-2 4.602381410003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013283678400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955331771438e-1 5.096477063418e-1 4.533545337012e-1 7.561871397680e-1 4.681179046576e-1 5.055571412815e-1 1.846178848465e-1 4.792145689853e-1 4.730553503135e-2 3.284511776455e-2 5.892024988367e-3 2.857225805670e-2 4.643868583359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992577535918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976297780483e-1 5.824854572687e-1 3.904787485295e-1 6.001949462975e-1 3.976017467273e-1 4.950435653071e-1 2.919955966763e-1 5.528325727115e-1 5.800522614628e-2 5.846378537508e-2 5.670381180842e-2 6.076616269608e-2 5.037613832632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979879472531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961049121330e-1 5.843041923881e-1 4.077942335189e-1 5.655572727752e-1 3.917028647967e-1 4.975988387144e-1 2.967129322154e-1 5.594573327665e-1 5.127323160103e-2 4.686941041480e-2 6.896201196942e-2 6.475192701603e-2 4.879031222209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012907533866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.894913692308e-1 5.117467219869e-1 4.619192282118e-1 7.471437274284e-1 4.662414313855e-1 4.975363934798e-1 1.981832121871e-1 4.788701670406e-1 4.775241364986e-2 3.058985535579e-2 8.391385880869e-3 2.930029747823e-2 4.574133055026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997380581867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786271114610e-1 5.184410398779e-1 4.472268933559e-1 7.600785992694e-1 4.445906631695e-1 5.065558810572e-1 1.752107304372e-1 5.025368230175e-1 4.793863064745e-2 3.257222719788e-2 2.128648411989e-3 3.461023416453e-2 4.686309979972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999680894230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821907838280e-1 5.166393556157e-1 4.439538620154e-1 7.555660609974e-1 4.499148823250e-1 5.010012188828e-1 1.788416163100e-1 5.057757363821e-1 4.566257271802e-2 3.352530624392e-2 3.009209376241e-3 3.482234334227e-2 4.877794619298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994719863058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777592102487e-1 5.198334713019e-1 4.376892532389e-1 7.475522687733e-1 4.470467684792e-1 5.066176246657e-1 1.815483954493e-1 5.087372432320e-1 4.566111854887e-2 3.347988580355e-2 2.994711737250e-3 3.562862365290e-2 5.017128792693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015626530053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947839008629e-1 5.096480309272e-1 4.516779933323e-1 7.533936462236e-1 4.881821518250e-1 5.031140237676e-1 1.895867032618e-1 4.651108793593e-1 4.659768516156e-2 3.226770101847e-2 8.343799029233e-3 2.659016199218e-2 4.632985329225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011590917526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972128941627e-1 5.082831212711e-1 4.518019948138e-1 7.379255568839e-1 4.726588539918e-1 5.017183480322e-1 1.962453207471e-1 4.831363177299e-1 4.651555478757e-2 3.412487983032e-2 7.572023008180e-3 2.716659370020e-2 4.722945856734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024242075201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993746712294e-1 5.051287214167e-1 4.661738218974e-1 7.721109247804e-1 4.554289102922e-1 4.778018526335e-1 1.799337978756e-1 5.060849553925e-1 4.652179295372e-2 2.654926072415e-2 5.377761002257e-3 3.475673417008e-2 4.899887083278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985702120142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940407888087e-1 5.869139454839e-1 3.876396686507e-1 5.598294086759e-1 4.265743247901e-1 5.424360369512e-1 3.006121646079e-1 5.059767981728e-1 4.698910239573e-2 6.382211167546e-2 6.847443923051e-2 4.979012222177e-2 5.260320847754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974643682423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891601673595e-1 5.888586009578e-1 4.017117651629e-1 5.946912389626e-1 3.657675951647e-1 5.409165599200e-1 2.847934305700e-1 5.290131484136e-1 5.241031685306e-2 5.408614079701e-2 5.435823493426e-2 6.590220120597e-2 5.297428212178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983351694410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986734471731e-1 5.802262792914e-1 4.043764436380e-1 5.853246595941e-1 3.990592987683e-1 5.336561782216e-1 2.963689134770e-1 5.077383199744e-1 5.005347836580e-2 5.720797313390e-2 6.445164951857e-2 5.453893792548e-2 5.167611532858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992354958699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944579902273e-1 5.811798994202e-1 3.982808452862e-1 5.878158804848e-1 4.060046417017e-1 5.319160708595e-1 3.025991054704e-1 5.046970524071e-1 5.032266746706e-2 6.460801348969e-2 6.090652580372e-2 5.471515016392e-2 5.485111591699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033402397347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164105500830e-1 4.968486885812e-1 4.644494729986e-1 7.801584620737e-1 4.641402052328e-1 4.764343461065e-1 1.739794522878e-1 5.009771004051e-1 4.706849044694e-2 2.676174806929e-2 6.012610608228e-3 3.189825478798e-2 4.826301566612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000129615745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767355456665e-1 5.173288658778e-1 4.481645853854e-1 7.541384900774e-1 4.465983469187e-1 4.965612576590e-1 1.830032764406e-1 5.087114053309e-1 4.631953532402e-2 3.386643243988e-2 2.639144449453e-3 3.782034735615e-2 4.824238281884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994546900629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792896211662e-1 5.174945085317e-1 4.575236664376e-1 7.466326670456e-1 4.370883501903e-1 4.936626168666e-1 1.855730300991e-1 5.110597836018e-1 4.687348384105e-2 3.194923966610e-2 4.375276818674e-3 3.605629824186e-2 4.696835812207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012019271765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928700180596e-1 5.099060304268e-1 4.401745533671e-1 7.558066588504e-1 4.706579081862e-1 5.157881073038e-1 1.850760069777e-1 4.782112653276e-1 4.963336803282e-2 3.502377957038e-2 5.352500564605e-3 2.771939597341e-2 4.579967912402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009766192954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980810040465e-1 5.078562464350e-1 4.422117313424e-1 7.600658358387e-1 4.631194235142e-1 5.147453747706e-1 1.792491628930e-1 4.822579953649e-1 4.980786704473e-2 3.361789926120e-2 4.720178184142e-3 2.851613680028e-2 4.551733745900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975811654484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911185666885e-1 5.856981455890e-1 4.052957254447e-1 5.744695880136e-1 3.843220020220e-1 5.357142915408e-1 2.980076751387e-1 5.228806175169e-1 5.068128565275e-2 5.675536751037e-2 6.485378701444e-2 5.522849319569e-2 5.078610915656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995546038378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813681953000e-1 5.156690989659e-1 4.622452638047e-1 7.502529433816e-1 4.462405457182e-1 4.912636228934e-1 1.882212849470e-1 4.952064750342e-1 4.795866280982e-2 3.387250101950e-2 5.184366300638e-3 3.273708413718e-2 4.532599406596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997555712002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837220438182e-1 5.148189268790e-1 4.512594123322e-1 7.584331824006e-1 4.553017516926e-1 4.913544950514e-1 1.813632111599e-1 4.986390173586e-1 4.625348626021e-2 3.135152752807e-2 4.645487414387e-3 3.366769012684e-2 4.674547997978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000211548863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802618746551e-1 5.176897792776e-1 4.502372863492e-1 7.602395424875e-1 4.584614155277e-1 4.963625267267e-1 1.759118713378e-1 4.964556055903e-1 4.616688003417e-2 3.392690389527e-2 2.752048068392e-3 3.382456856139e-2 4.792124635194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996119546669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828912332849e-1 5.167055585885e-1 4.548858640324e-1 7.629089669393e-1 4.440833277124e-1 4.964204508251e-1 1.725233313285e-1 5.017133651881e-1 4.759278251091e-2 3.500841806474e-2 1.929350681311e-3 3.283203473024e-2 4.662486278232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000797054274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830781438488e-1 5.146028770664e-1 4.522055731266e-1 7.640741538093e-1 4.474823343239e-1 4.924438361928e-1 1.771858826795e-1 5.048368842243e-1 4.589933005617e-2 3.413718122594e-2 3.517330046016e-3 3.362341758294e-2 4.771011009137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997998135059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.866151448551e-1 5.140926512083e-1 4.507992977319e-1 7.640017333549e-1 4.529102695469e-1 5.039750763418e-1 1.690674017412e-1 4.927898450674e-1 4.845047271562e-2 3.505791598513e-2 2.896038992543e-3 3.224335900879e-2 4.509892850889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000983797145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.868321155972e-1 5.135017928306e-1 4.483777876712e-1 7.705517615842e-1 4.552078544491e-1 5.044462452197e-1 1.686744898528e-1 4.904282307418e-1 4.839466596567e-2 3.544350273105e-2 2.119120951315e-3 3.174914036607e-2 4.525708918384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992144760372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800688016956e-1 5.170128612623e-1 4.510271518111e-1 7.460440914077e-1 4.467791002601e-1 5.027771341969e-1 1.890078248938e-1 4.942515197318e-1 4.884914522670e-2 3.559657389322e-2 3.674543571016e-3 3.155551730520e-2 4.550049511661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013555386662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923110375888e-1 5.098340838132e-1 4.832567698590e-1 7.411562100854e-1 4.412987536225e-1 4.615497055157e-1 2.001451652533e-1 5.220147742478e-1 4.534814486383e-2 2.455548348156e-2 8.314460852331e-3 3.583278440425e-2 4.793801307470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999730992538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783630733646e-1 5.180297482535e-1 4.455434136654e-1 7.604464770890e-1 4.456506275449e-1 5.025757322236e-1 1.758919071909e-1 5.066687238894e-1 4.729727139151e-2 3.342127444196e-2 2.271000852637e-3 3.598227063823e-2 4.758947199257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992641080516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805032694312e-1 5.186534594346e-1 4.472501533947e-1 7.457151845012e-1 4.472880919290e-1 4.998383272601e-1 1.834394074347e-1 5.055978631547e-1 4.704921036666e-2 3.293476318102e-2 4.155463216401e-3 3.288060476408e-2 4.733528244777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014538162072e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981821961465e-1 5.060435676862e-1 4.950927400726e-1 7.349770703522e-1 4.472638769176e-1 4.512152505486e-1 2.047159812580e-1 5.155343132124e-1 4.493402859782e-2 2.437032167537e-2 9.951948481943e-3 3.511587730595e-2 4.714098981632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994704779248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766061487146e-1 5.187739723588e-1 4.499185641707e-1 7.424801859608e-1 4.424566050099e-1 5.037212207294e-1 1.918665925889e-1 5.019824488563e-1 4.840105400348e-2 3.513874664829e-2 4.713291796753e-3 3.278050371063e-2 4.586544469935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991484491312e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760096118568e-1 5.216026545768e-1 4.407630124695e-1 7.496103395445e-1 4.426512521049e-1 5.056229392367e-1 1.783232909615e-1 5.118241593388e-1 4.767923430572e-2 3.281525680007e-2 2.644428354352e-3 3.384092701171e-2 4.809738475075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998482313287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.743626673806e-1 5.207602276525e-1 4.494619001773e-1 7.504257681982e-1 4.385998562897e-1 5.008062963785e-1 1.804684308556e-1 5.142578689758e-1 4.733503958796e-2 3.245697206509e-2 2.675408576546e-3 3.873748229729e-2 4.813439485211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024353847787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.067685613696e-1 5.000685881300e-1 4.846868849723e-1 7.676859064154e-1 4.520472821181e-1 4.596529815268e-1 1.837614989634e-1 5.077582531279e-1 4.547588903281e-2 2.551745935288e-2 7.997798006057e-3 3.553262071623e-2 4.740012405503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996166271294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784711101012e-1 5.183612285724e-1 4.488889181812e-1 7.579689922203e-1 4.455418347515e-1 5.003851892558e-1 1.793341451445e-1 5.039167251105e-1 4.684794983049e-2 3.399914895846e-2 2.521819659736e-3 3.251830214360e-2 4.741090736401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995849804744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836818859870e-1 5.161196885435e-1 4.490658342592e-1 7.603660299629e-1 4.496042145689e-1 5.009103920376e-1 1.754571782478e-1 4.985495891295e-1 4.766757898796e-2 3.353804298116e-2 3.124799188697e-3 3.136086398424e-2 4.640370686590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003192081385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842848387111e-1 5.149443261536e-1 4.551832870604e-1 7.522466363467e-1 4.474298618049e-1 4.983980761534e-1 1.794074224467e-1 5.030422326913e-1 4.821576365214e-2 3.295218494368e-2 3.669530677640e-3 3.692342040806e-2 4.649450033530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021725418118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039080904491e-1 5.030723687063e-1 4.938610360498e-1 7.517699386473e-1 4.538856580593e-1 4.523463099924e-1 1.939388491978e-1 5.084977015929e-1 4.472405274969e-2 2.407688490648e-2 9.137490582366e-3 3.528059276133e-2 4.722644442298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994970448543e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812763354201e-1 5.167349786871e-1 4.515665104560e-1 7.532002855752e-1 4.449618608770e-1 5.022010050385e-1 1.806108508134e-1 4.998778601941e-1 4.813047475068e-2 3.467685432584e-2 3.502684548559e-3 3.204841944251e-2 4.618232841415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995785088146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831179768555e-1 5.168899790375e-1 4.500063792894e-1 7.636094355139e-1 4.528454140961e-1 4.976050917651e-1 1.701497041835e-1 5.000204714810e-1 4.670739800202e-2 3.276130065981e-2 2.159961762333e-3 3.243192719443e-2 4.748004830588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993097415493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796922118556e-1 5.184610547075e-1 4.516154019096e-1 7.531045984537e-1 4.495558743806e-1 4.945183189976e-1 1.803491203092e-1 5.020019213101e-1 4.731320833893e-2 3.217728557524e-2 3.961740213569e-3 3.374426816217e-2 4.660241127875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995885855811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807902999707e-1 5.164885218667e-1 4.661823229832e-1 7.462168501504e-1 4.466984036246e-1 4.857030428326e-1 1.916117575690e-1 4.960243921973e-1 4.775175722142e-2 3.376923245674e-2 6.184057770213e-3 3.330040756377e-2 4.516480960471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011423695571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943237375468e-1 5.086441861112e-1 4.790020655704e-1 7.507316904884e-1 4.501503637775e-1 4.626650030331e-1 1.926351449095e-1 5.126704581402e-1 4.500680651944e-2 2.562504615309e-2 8.012135381614e-3 3.414760203102e-2 4.780945590824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996120098386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803640420754e-1 5.174280348363e-1 4.461373404156e-1 7.495070252698e-1 4.531812046576e-1 5.055688674215e-1 1.822147765803e-1 4.966947986665e-1 4.778121556046e-2 3.437235515271e-2 3.946139783485e-3 3.302524872466e-2 4.589904924212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997594119247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802226580373e-1 5.177151983206e-1 4.479331536353e-1 7.677220151383e-1 4.498644415450e-1 5.034495814381e-1 1.702512271898e-1 4.980960362156e-1 4.840861006915e-2 3.373963301713e-2 1.966613470805e-3 3.191148899546e-2 4.631346217416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001595110593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.757835751241e-1 5.199265133913e-1 4.545376502190e-1 7.561787648059e-1 4.488795932331e-1 4.917227554492e-1 1.829216732464e-1 5.042227433696e-1 4.611417654575e-2 3.551418645295e-2 3.630047235684e-3 3.416562388570e-2 4.799780763465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003736782082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849047061515e-1 5.145117274431e-1 4.537740622008e-1 7.574642862227e-1 4.545210034085e-1 4.913558343036e-1 1.790472251483e-1 5.014976751176e-1 4.613471436601e-2 3.276236690144e-2 3.902123581882e-3 3.632204235781e-2 4.753901487876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995008199334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778479054494e-1 5.186088161781e-1 4.457264524670e-1 7.507480880890e-1 4.386296286230e-1 5.066361980565e-1 1.815858662823e-1 5.077685325538e-1 4.820944687643e-2 3.401337947622e-2 2.997381123686e-3 3.554359562895e-2 4.669290852967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016997561542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966792094113e-1 5.079094110099e-1 4.391765696062e-1 7.609438249450e-1 4.705035580462e-1 5.130400547538e-1 1.849712148884e-1 4.813613946816e-1 4.839804880311e-2 3.422868395763e-2 5.401644478992e-3 2.709950809228e-2 4.728443886742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985154691776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889365838714e-1 5.874614416852e-1 3.880181921388e-1 5.835398532456e-1 3.880520854154e-1 5.494597379284e-1 2.949359936279e-1 5.211332162441e-1 5.199469483674e-2 5.970624333207e-2 6.091698727933e-2 5.727670871345e-2 5.372295345709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018676468763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943032513935e-1 5.086087875201e-1 4.898425841197e-1 7.440158395050e-1 4.499074360092e-1 4.570228192557e-1 1.994143408201e-1 5.113191393370e-1 4.510169356817e-2 2.412705136559e-2 8.939899365524e-3 3.865862896394e-2 4.741499753980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013804191043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903416614279e-1 5.132040496907e-1 4.701523145405e-1 7.670887587904e-1 4.359736127873e-1 4.753687543291e-1 1.713373756291e-1 5.250344394554e-1 4.698127606781e-2 2.609655117026e-2 3.976082650489e-3 3.867400694959e-2 4.957530755403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977434295896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949693440028e-1 5.863688117820e-1 3.782031832302e-1 5.798605645610e-1 3.960063466455e-1 5.499760380723e-1 2.910744142620e-1 5.215747215861e-1 5.001525857656e-2 6.091072924271e-2 6.386127962650e-2 5.131391350906e-2 5.329969079966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016318381030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952072547576e-1 5.079816378840e-1 4.462814199278e-1 7.574847814979e-1 4.790016975054e-1 5.059094689073e-1 1.902334875442e-1 4.738067346244e-1 4.674689124309e-2 3.384583355584e-2 6.854349859641e-3 2.609111053369e-2 4.687371318870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012212692461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925322454374e-1 5.092039203220e-1 4.619641390789e-1 7.601650820643e-1 4.600649457583e-1 4.961824808027e-1 1.876665867442e-1 4.832212332464e-1 4.829015562062e-2 3.090035314026e-2 7.707737237195e-3 2.872125687321e-2 4.559255613532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995230192314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782707672808e-1 5.189298249542e-1 4.406773971980e-1 7.517761206117e-1 4.538228989414e-1 5.031032643323e-1 1.779428840148e-1 5.055529006911e-1 4.593880190569e-2 3.305181025209e-2 2.944795151973e-3 3.411972529561e-2 4.909900168386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995737367407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800701858925e-1 5.174444270487e-1 4.408763075061e-1 7.529610658721e-1 4.607383333331e-1 5.025419132159e-1 1.798333864769e-1 4.979907825405e-1 4.548853683017e-2 3.330986136753e-2 4.034349393094e-3 3.224988180507e-2 4.819833612483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014562193432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002356863570e-1 5.070739502584e-1 4.608695937238e-1 7.509771361832e-1 4.616507272757e-1 5.090233103892e-1 1.849303599487e-1 4.772839110688e-1 4.971472976315e-2 3.523980010213e-2 5.617787701257e-3 2.715558010288e-2 4.478962055804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039356720144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.114194176367e-1 5.038361529721e-1 4.808736205326e-1 7.606462860634e-1 4.988885730516e-1 4.873591594684e-1 1.866975338013e-1 4.493033937019e-1 4.818487496432e-2 2.897088555579e-2 1.308068059215e-2 2.447552880817e-2 4.562061299557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974315937605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970810520998e-1 5.874790903640e-1 4.195998476377e-1 5.485269089965e-1 3.966950503377e-1 5.052249789976e-1 2.891646486681e-1 5.548717132181e-1 4.966862065499e-2 4.256667601359e-2 7.171702530054e-2 6.405812056076e-2 4.766220475604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996177002269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978779496069e-1 5.827670677747e-1 3.765307146236e-1 6.094598383409e-1 4.063825202594e-1 5.104937857805e-1 2.874077635931e-1 5.403859898947e-1 6.107514162341e-2 6.636646927243e-2 4.996401023168e-2 5.743732612664e-2 5.002842514129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023604353792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.016394326014e-1 5.056580978100e-1 4.602534896175e-1 7.619028403727e-1 4.551138900015e-1 5.061147799832e-1 1.769779232478e-1 4.913149543198e-1 4.938406777074e-2 3.460091587786e-2 3.182115737328e-3 3.002825917122e-2 4.743358728068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990076473416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011889439581e-1 5.801433576022e-1 4.104506453934e-1 5.928178112029e-1 3.766437329469e-1 5.313079056829e-1 2.971698228597e-1 5.220178094800e-1 5.260749822004e-2 5.430217800801e-2 5.792572989310e-2 6.009896561738e-2 5.340207255162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979827457592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911644637549e-1 5.870855942039e-1 3.815812557610e-1 5.555238630533e-1 4.251498639273e-1 5.426140509259e-1 3.056519440569e-1 5.064775705473e-1 4.653346267774e-2 6.496018987048e-2 6.830289821097e-2 5.081323255858e-2 5.396906804387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019859096877e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004307763875e-1 5.052547063000e-1 4.609426150002e-1 7.692581785597e-1 4.537042135916e-1 4.806498837102e-1 1.772210305882e-1 5.096996323756e-1 4.634858782983e-2 2.718670894695e-2 4.680972310354e-3 3.529705064570e-2 4.918474063086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994852450045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796756837988e-1 5.168610468832e-1 4.567103821838e-1 7.541639541116e-1 4.409160974605e-1 4.950456850545e-1 1.798961667856e-1 5.068964774524e-1 4.750582339654e-2 3.067654796986e-2 3.449352422040e-3 3.646346629850e-2 4.659176622811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977030608408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898477069292e-1 5.895161459332e-1 3.931077626981e-1 5.533276194835e-1 4.190831256664e-1 5.443118035182e-1 2.944175934244e-1 5.160581450854e-1 4.680960214950e-2 5.940938722700e-2 6.982175182660e-2 4.936323063925e-2 5.195673382713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999393004166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.038056605706e-1 5.778676151344e-1 3.975208048311e-1 6.053744287450e-1 3.964595650941e-1 5.322839801788e-1 2.913232072603e-1 5.122689215761e-1 5.211142522400e-2 5.937848469851e-2 5.498434634196e-2 5.939663052556e-2 5.661793398577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019050627357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032884780953e-1 5.030000032941e-1 4.897097107311e-1 7.595061423642e-1 4.518611161485e-1 4.528444662724e-1 1.864687527079e-1 5.120841238033e-1 4.529046517503e-2 2.520511176509e-2 6.855377273277e-3 3.510124628832e-2 4.783563343863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995606502000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849953667090e-1 5.155326798558e-1 4.523035643297e-1 7.528674912099e-1 4.495562281955e-1 4.953849453195e-1 1.791749670007e-1 5.030985147740e-1 4.674047476259e-2 3.177620702983e-2 3.752710757386e-3 3.351359878931e-2 4.690975326718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973660782612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865937637430e-1 5.912961970093e-1 4.051507415948e-1 5.568077399875e-1 3.940885391908e-1 5.384161110153e-1 2.983535066014e-1 5.253967300589e-1 4.836482243844e-2 5.686441608283e-2 6.820195307076e-2 5.337408412824e-2 5.075217769055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026987743574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025265667377e-1 5.077577430320e-1 4.316169362722e-1 7.736076285661e-1 5.055413879172e-1 5.213509981443e-1 1.727023125282e-1 4.518775901935e-1 4.901637303472e-2 3.233322908792e-2 9.006939142904e-3 2.319808210631e-2 4.645195681079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995417910212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784319500360e-1 5.176662296578e-1 4.559741269970e-1 7.469660922405e-1 4.403211243261e-1 5.061087363438e-1 1.849566445833e-1 4.985580572685e-1 4.978819965009e-2 3.605150533599e-2 2.970911330248e-3 3.234260483585e-2 4.528172760670e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989981596492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778149331044e-1 5.187939423653e-1 4.483171758936e-1 7.517032815439e-1 4.429771342338e-1 5.033835760884e-1 1.778349074151e-1 5.058248742936e-1 4.752553243347e-2 3.297964504313e-2 3.060145075105e-3 3.325060974587e-2 4.651583925620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035419817729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191479431691e-1 4.964982978667e-1 4.786967650771e-1 7.460264349386e-1 4.850867748319e-1 4.830075077529e-1 2.041594379151e-1 4.635008530831e-1 4.755910178960e-2 2.578657489518e-2 1.388547260583e-2 2.755179381671e-2 4.451285998739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986074515458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838191141833e-1 5.878519210783e-1 3.884051829528e-1 5.879384792728e-1 3.962284744373e-1 5.366599585724e-1 3.025601086832e-1 5.134974363881e-1 5.064400170183e-2 6.316954148893e-2 5.816416664649e-2 5.920463454737e-2 5.793149550489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021475826737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.052379130998e-1 5.031805255094e-1 4.721647702320e-1 7.633941611897e-1 4.588417150555e-1 4.695172571851e-1 1.818391350895e-1 5.054907499323e-1 4.585443305369e-2 2.678066562309e-2 5.406959745417e-3 3.507049071703e-2 4.869705030411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017507571007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999354598711e-1 5.049481225653e-1 4.680057328284e-1 7.551284290679e-1 4.482186065110e-1 4.916535907384e-1 1.922217257743e-1 4.954455455144e-1 4.790648571636e-2 3.055377318601e-2 6.301099098877e-3 3.134167476568e-2 4.584732536924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011219207192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927388306159e-1 5.093125042557e-1 4.610778671325e-1 7.520537456830e-1 4.509344111037e-1 4.931319027238e-1 1.963299542914e-1 4.923367821148e-1 4.785638459875e-2 3.059142564309e-2 7.822925944006e-3 3.104681497461e-2 4.598565811092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991939491663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.984959396001e-1 5.798860549401e-1 4.071780026003e-1 5.783004608484e-1 3.986703931874e-1 4.743574829762e-1 3.030116002542e-1 5.645557824100e-1 5.278174626384e-2 4.807656243720e-2 6.868245614647e-2 6.681978932093e-2 5.112322067818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994003377160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.061059155488e-1 5.765938462123e-1 3.944602096216e-1 6.051562536322e-1 4.085475268982e-1 4.753894715984e-1 2.927153140752e-1 5.513359510949e-1 5.627370801917e-2 5.504445011840e-2 5.918628165166e-2 6.223717642142e-2 5.095727226746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009317714279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922291601561e-1 5.094191930665e-1 4.579570910154e-1 7.523987027924e-1 4.482922038449e-1 4.987191759940e-1 1.943820163848e-1 4.918033648838e-1 4.847393572696e-2 3.278252813437e-2 6.211056771411e-3 3.088436576764e-2 4.576491974039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014620526311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882453993809e-1 5.135379283706e-1 4.699773615569e-1 7.548066174583e-1 4.443021838343e-1 4.765411584845e-1 1.848275413975e-1 5.201624586604e-1 4.595320809921e-2 2.586966802626e-2 5.552481749626e-3 3.586768571090e-2 4.897683358147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998291707363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764742536439e-1 5.200383366710e-1 4.330130827161e-1 7.549796067568e-1 4.487778726050e-1 5.103744368827e-1 1.803081822064e-1 5.067122294833e-1 4.710471803791e-2 3.386905048835e-2 2.979346949191e-3 3.505417359156e-2 4.860641733111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994632078876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765341879234e-1 5.200416782998e-1 4.479536053051e-1 7.518277191906e-1 4.434784799664e-1 4.984229141818e-1 1.811646832464e-1 5.082990256492e-1 4.644419625635e-2 3.355129127164e-2 3.646661095580e-3 3.473872958865e-2 4.852890690106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017829250904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969822357175e-1 5.069001448066e-1 4.669561324186e-1 7.631634614834e-1 4.470418269458e-1 4.786009133935e-1 1.823168863778e-1 5.142348899429e-1 4.610282070337e-2 2.660540842857e-2 5.374772404553e-3 3.489420918746e-2 4.865554909374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993956396676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774091066803e-1 5.197840748415e-1 4.462771633327e-1 7.526966928709e-1 4.432039574320e-1 5.071261231169e-1 1.777472404976e-1 5.048163669338e-1 4.824472140686e-2 3.404632029970e-2 2.416956147083e-3 3.336361582535e-2 4.682405729137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993211422190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767854882389e-1 5.194733372919e-1 4.459393525760e-1 7.518770430205e-1 4.393918825952e-1 5.032706682077e-1 1.796286307835e-1 5.119686734441e-1 4.747445501782e-2 3.328917579132e-2 2.729205462937e-3 3.389858642227e-2 4.748492333747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997990810199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789984686257e-1 5.176825218277e-1 4.486027912212e-1 7.615613835544e-1 4.459188087709e-1 5.013257565894e-1 1.749744437248e-1 5.044571898434e-1 4.695716397548e-2 3.313072348440e-2 2.346928458312e-3 3.469151393156e-2 4.734311619118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997117895834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814413047884e-1 5.170419745177e-1 4.448676080240e-1 7.617680511579e-1 4.432492017306e-1 5.064450664562e-1 1.711593252929e-1 5.077016883630e-1 4.684282972166e-2 3.277735187587e-2 1.714438040541e-3 3.423682567801e-2 4.787223018712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020306954165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999396594857e-1 5.052402003405e-1 4.672529727176e-1 7.600331375261e-1 4.616195119264e-1 5.008282357670e-1 1.826528151137e-1 4.788863746523e-1 4.949051190408e-2 3.508713539932e-2 5.899669809115e-3 2.815704082469e-2 4.521968869868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993801775786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772597008935e-1 5.183963576327e-1 4.366631195929e-1 7.517044913345e-1 4.575715112997e-1 5.115840500387e-1 1.819556305842e-1 4.942533292159e-1 4.704782163168e-2 3.592503150015e-2 3.435721155791e-3 3.088240767669e-2 4.712260322949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017614049768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998030746444e-1 5.054703382881e-1 4.537529343720e-1 7.500638828906e-1 4.850856513717e-1 5.064002014426e-1 1.916389600433e-1 4.644576563535e-1 4.751479770591e-2 3.306663646001e-2 7.387687106425e-3 2.727741647810e-2 4.569481261190e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997825607592e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014923577871e-1 5.799158591168e-1 3.869512290378e-1 6.086803939724e-1 3.957750444656e-1 5.102575376371e-1 2.932367765022e-1 5.392923253128e-1 6.091744688812e-2 6.550324518939e-2 5.210003481905e-2 5.336846165827e-2 5.033489520579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014507243537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944805335148e-1 5.100573178698e-1 4.607906054873e-1 7.515073881931e-1 4.615269917760e-1 5.029971841362e-1 1.861540267017e-1 4.847292036631e-1 4.794918894284e-2 3.380513172631e-2 6.207172323563e-3 2.759090359516e-2 4.671159560748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982884139403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927528646401e-1 5.846365537897e-1 4.066022348178e-1 5.787660230149e-1 3.962337089895e-1 5.050404845447e-1 2.902226263796e-1 5.492567994349e-1 5.458718052180e-2 5.408076911995e-2 6.189864729577e-2 6.166473156427e-2 4.714151528956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994217803307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047093398424e-1 5.788982944737e-1 4.126945305156e-1 5.899622347738e-1 3.943653183292e-1 5.049837414727e-1 2.904764562095e-1 5.400357195892e-1 5.541149367796e-2 5.658778896609e-2 6.094252881814e-2 5.749700530473e-2 4.765335133386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018802715680e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014800113582e-1 5.037358977633e-1 4.612344136175e-1 7.526654545491e-1 4.861178028876e-1 4.977837609770e-1 1.922620605141e-1 4.632237354336e-1 4.703714330532e-2 3.148823865290e-2 8.358364672277e-3 2.791212550198e-2 4.550370644672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993486209571e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831687643950e-1 5.164044738287e-1 4.501712450307e-1 7.571870852949e-1 4.432924766412e-1 5.009039731323e-1 1.743013800956e-1 5.074624644388e-1 4.712626283349e-2 3.119738730438e-2 2.732521837286e-3 3.237166395345e-2 4.716651078553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993956170336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778669391473e-1 5.184637718301e-1 4.370927217312e-1 7.511562052883e-1 4.504337745720e-1 5.076972441033e-1 1.820168181151e-1 5.052511852624e-1 4.606748861439e-2 3.295969136813e-2 3.170056865007e-3 3.315006453530e-2 4.863020890391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994510834376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810114835338e-1 5.180797741892e-1 4.416499329009e-1 7.531374129697e-1 4.535389916412e-1 5.033186940668e-1 1.769972590118e-1 5.029790653933e-1 4.584449268092e-2 3.310652838264e-2 3.045667440671e-3 3.296008837308e-2 4.884144379216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994504704729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797749386350e-1 5.177778555642e-1 4.485333787215e-1 7.549243650168e-1 4.443574972029e-1 5.063676906779e-1 1.768577282629e-1 5.015946183659e-1 4.823283552677e-2 3.371710112920e-2 2.680622379978e-3 3.324840486707e-2 4.643766837929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994348794178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832501611115e-1 5.160738186629e-1 4.495162381941e-1 7.603849950608e-1 4.455322838377e-1 4.984098929361e-1 1.729131734295e-1 5.069603783130e-1 4.660467951554e-2 3.207269504530e-2 2.337807637563e-3 3.263254320014e-2 4.766012723405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995421244794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820430572318e-1 5.167638692812e-1 4.448898757667e-1 7.600648746775e-1 4.489428674371e-1 5.067640898509e-1 1.723276719298e-1 5.027138564914e-1 4.748137801838e-2 3.229412012503e-2 1.886608243297e-3 3.210286052582e-2 4.714611521496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994596022936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805532704074e-1 5.169583445211e-1 4.479027699096e-1 7.572227451484e-1 4.462427285950e-1 5.035453723896e-1 1.767029603401e-1 5.019948418738e-1 4.777608693865e-2 3.302513291914e-2 2.345562910637e-3 3.365168532536e-2 4.667452165664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019210097059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976754643261e-1 5.080457813387e-1 4.768788201861e-1 7.591256266032e-1 4.500122762369e-1 4.687051135696e-1 1.819164905031e-1 5.146739998914e-1 4.559272268713e-2 2.558590128526e-2 5.206956362174e-3 3.662999893878e-2 4.916094513020e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997252600831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779353519340e-1 5.186732835203e-1 4.458295331642e-1 7.542143481340e-1 4.484783908499e-1 5.058400873285e-1 1.788218458386e-1 5.028682061459e-1 4.810224722748e-2 3.345576576692e-2 2.674420041385e-3 3.377987243612e-2 4.657924844402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995486895193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825123636711e-1 5.162899433996e-1 4.499605587059e-1 7.602204876626e-1 4.439398605306e-1 5.020187049329e-1 1.741245877578e-1 5.028089183043e-1 4.797324114871e-2 3.371238662704e-2 2.350231461543e-3 3.299588169619e-2 4.657972929516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019563946561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989937895554e-1 5.070470473224e-1 4.488593658513e-1 7.614201827467e-1 4.813036895916e-1 5.033404108519e-1 1.816005138108e-1 4.754275814837e-1 4.750499881191e-2 3.366815771519e-2 5.463053991147e-3 2.781496997586e-2 4.712018485288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993039910738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979125817997e-1 5.837475714864e-1 3.914977452240e-1 5.863959575540e-1 4.076101252722e-1 5.395070485444e-1 2.910002859753e-1 5.122573292882e-1 4.941576844809e-2 6.228039552591e-2 6.048404121021e-2 5.649972494898e-2 5.443133546077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996867412133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769627494541e-1 5.187738931950e-1 4.499267154118e-1 7.581075287459e-1 4.435351949055e-1 4.990957110010e-1 1.796280504928e-1 5.049433228180e-1 4.749850475318e-2 3.376491394820e-2 2.487652195973e-3 3.511534183808e-2 4.702783337362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008379038814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884309568414e-1 5.138013764512e-1 4.680494141907e-1 7.582804984009e-1 4.420338884939e-1 4.732322264359e-1 1.809339723854e-1 5.220926484007e-1 4.597656749890e-2 2.571354506832e-2 5.231911275089e-3 3.530460482759e-2 4.929742854363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975377612651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.931358782449e-1 5.878175340832e-1 3.919854284208e-1 5.817452850347e-1 3.863053526503e-1 5.478480126909e-1 2.814294180495e-1 5.264719727242e-1 5.033437401495e-2 5.722834725321e-2 6.156010585448e-2 5.749308439210e-2 5.202281923725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036657061225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150486633159e-1 4.984997845386e-1 4.732895508158e-1 7.743181454417e-1 4.721018187133e-1 4.720234698719e-1 1.770501633650e-1 4.945330548520e-1 4.630046122879e-2 2.694031797115e-2 8.505119911492e-3 2.944371883866e-2 4.860279236110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020062339181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959308065770e-1 5.085274224206e-1 4.463181683997e-1 7.693296034826e-1 4.667125209428e-1 5.021881206061e-1 1.742267998253e-1 4.913303428030e-1 4.740254723176e-2 3.631136702484e-2 4.450823480475e-3 2.944120876688e-2 4.789260761975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006384822767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823659004293e-1 5.141160152148e-1 4.434989071383e-1 7.735096818382e-1 4.532224688996e-1 5.012066229745e-1 1.720499272040e-1 5.002885910784e-1 4.670851754946e-2 3.452699665751e-2 1.602151602290e-3 3.562470051905e-2 4.766434166196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000025724300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793844021786e-1 5.166059698260e-1 4.473959256885e-1 7.535244138540e-1 4.540499131186e-1 4.990907520342e-1 1.821527668483e-1 4.998132889127e-1 4.669491527406e-2 3.520325582588e-2 2.756552083965e-3 3.585716024602e-2 4.749640840893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993210999186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780490384197e-1 5.192381113759e-1 4.463543364686e-1 7.520304130653e-1 4.442545569677e-1 5.081783586731e-1 1.790170774747e-1 5.004666064771e-1 4.907736255609e-2 3.382074193118e-2 2.467411551953e-3 3.412698238838e-2 4.613000183609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985786471796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901650246336e-1 5.862311366549e-1 3.859418943154e-1 5.859247739289e-1 3.969667192922e-1 5.468257584391e-1 2.920429430291e-1 5.189169959695e-1 5.003708199061e-2 6.229246492445e-2 6.081680079223e-2 5.503268550676e-2 5.459219231957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981580187064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954574765888e-1 5.850100253715e-1 3.944147913025e-1 5.846460038758e-1 3.899543245828e-1 5.435856565446e-1 2.882205897795e-1 5.203532810019e-1 5.072085580009e-2 5.787819509664e-2 6.261721095107e-2 5.675546560488e-2 5.196631056418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014108281047e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935085213192e-1 5.106733966546e-1 4.761966627098e-1 7.583796325380e-1 4.469923783787e-1 4.661945380143e-1 1.831050432417e-1 5.181851581604e-1 4.582034993426e-2 2.521804242238e-2 5.833530234734e-3 3.523161087002e-2 4.876941656912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996818925737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806601667562e-1 5.171710439282e-1 4.479295557380e-1 7.564468368288e-1 4.480785739886e-1 5.029242188070e-1 1.774162949699e-1 5.024710747074e-1 4.779240660551e-2 3.311530023972e-2 2.454881211440e-3 3.366322864084e-2 4.669534331540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298564904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788932507650e-1 5.187682067615e-1 4.414956477991e-1 7.566586772782e-1 4.438795787773e-1 5.078826456514e-1 1.763487513697e-1 5.094008222603e-1 4.716194342547e-2 3.292114840818e-2 2.003957613196e-3 3.343372259462e-2 4.845021220037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011821336677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919733279851e-1 5.106838654682e-1 4.431690309644e-1 7.533292245446e-1 4.757162139882e-1 5.108033355296e-1 1.850644508702e-1 4.800265516928e-1 4.763561783660e-2 3.326453385978e-2 5.799507554843e-3 2.753862166670e-2 4.681705471555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994812654224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804501190452e-1 5.176810512445e-1 4.498112681946e-1 7.552878788754e-1 4.411193990681e-1 5.065626780893e-1 1.760917508143e-1 5.035733990165e-1 4.843821422346e-2 3.349072337287e-2 2.573483247215e-3 3.329949615716e-2 4.643319287574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994406179731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836243833707e-1 5.168665326585e-1 4.419951961555e-1 7.510410225400e-1 4.566121670397e-1 5.015306552749e-1 1.793893419693e-1 5.001857184379e-1 4.547551031169e-2 3.293441241148e-2 3.640205216228e-3 3.251705714189e-2 4.859397720305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976600948198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942399127154e-1 5.863659176420e-1 4.302407010908e-1 5.484118585053e-1 3.863123724536e-1 4.969354919289e-1 2.965549091151e-1 5.602143309876e-1 5.009659966299e-2 4.354549319715e-2 7.235820791583e-2 6.457026917788e-2 4.675488380534e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018146630201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920608629845e-1 5.127630942691e-1 4.669284249996e-1 7.575312094596e-1 4.699038002907e-1 4.953650621250e-1 1.826082546052e-1 4.795360954045e-1 4.742579160519e-2 3.217904661714e-2 7.099235350652e-3 2.779358048830e-2 4.695217200122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998685565198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777991360222e-1 5.193944606389e-1 4.466295326511e-1 7.586684601125e-1 4.457394655616e-1 5.043604061197e-1 1.759691748751e-1 5.060002925730e-1 4.770055415060e-2 3.405627438297e-2 2.318431180420e-3 3.255967993509e-2 4.748969699444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001984829071e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818854137595e-1 5.152635963234e-1 4.545223012906e-1 7.597561499856e-1 4.426693866888e-1 4.988770453174e-1 1.814859346468e-1 5.031011921587e-1 4.761408243810e-2 3.388129205719e-2 3.532340935055e-3 3.320853076402e-2 4.618756270564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995265903251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789959324541e-1 5.176198388087e-1 4.431215267311e-1 7.539934557258e-1 4.544232911104e-1 5.049779889015e-1 1.803098112378e-1 4.965219996881e-1 4.728804069219e-2 3.512047611098e-2 3.272211710355e-3 3.274825252697e-2 4.687307755293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020362427099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966860190438e-1 5.069432790234e-1 4.637298283180e-1 7.722426448502e-1 4.518491353879e-1 5.021774415079e-1 1.760451725243e-1 4.875560384038e-1 4.962424522047e-2 3.343796463979e-2 5.319612872852e-3 2.894760315776e-2 4.580344214874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002240501918e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835485458479e-1 5.157463577970e-1 4.534207552192e-1 7.637672729790e-1 4.415735998008e-1 5.060224550345e-1 1.710860588321e-1 5.012178350616e-1 4.947269584786e-2 3.664735176049e-2 1.683704438436e-3 3.256368365166e-2 4.549018564699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997382890151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774646427730e-1 5.187652318237e-1 4.504276145792e-1 7.561277422747e-1 4.488921705929e-1 4.974580036073e-1 1.777902954361e-1 5.053581311830e-1 4.654841189622e-2 3.473286967065e-2 3.159658055559e-3 3.297985200019e-2 4.767826625886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016601598993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931594155567e-1 5.101890069705e-1 4.471715946921e-1 7.590226256837e-1 4.791079458529e-1 5.075318131249e-1 1.822074902433e-1 4.768043859905e-1 4.776382064113e-2 3.389586055666e-2 5.758624282237e-3 2.692988821445e-2 4.705912718389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999184090219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817292761958e-1 5.168847338694e-1 4.452421056509e-1 7.640464855497e-1 4.507464691495e-1 5.014303403148e-1 1.730940257770e-1 5.025233162335e-1 4.675932854612e-2 3.348469770879e-2 1.819610755998e-3 3.341640226992e-2 4.800729819794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997841264756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839956714746e-1 5.148444431620e-1 4.441682539557e-1 7.648395479126e-1 4.528627113793e-1 5.017544160227e-1 1.723719754683e-1 5.009804744416e-1 4.660543976207e-2 3.292010963905e-2 2.327127201702e-3 3.286638320373e-2 4.730471113260e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998058406880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813990668638e-1 5.166319417676e-1 4.481905899050e-1 7.541535557012e-1 4.432093211030e-1 5.024285811018e-1 1.803085713760e-1 5.080241125001e-1 4.740220948936e-2 3.154328271779e-2 3.111204928177e-3 3.453380567455e-2 4.712216375160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987454200703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935848706300e-1 5.853996166208e-1 3.969248033574e-1 5.933254131037e-1 3.837814712517e-1 5.411938536631e-1 2.879984229236e-1 5.230316628336e-1 5.141942986666e-2 5.900799473881e-2 5.785262891691e-2 5.990563483789e-2 5.402839795918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975733393175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947267257016e-1 5.860637436347e-1 3.800854422473e-1 5.804316808935e-1 4.005292159019e-1 5.503842410370e-1 2.839009040893e-1 5.223912906143e-1 4.841179467597e-2 6.094235974401e-2 6.400601444470e-2 5.109205236549e-2 5.276792782540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013935051351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929164093642e-1 5.099195008365e-1 4.626658122943e-1 7.684818381757e-1 4.490962853060e-1 4.790984542345e-1 1.752210329694e-1 5.159359942645e-1 4.635818812807e-2 2.630611941916e-2 4.152493541087e-3 3.436044875795e-2 4.942247405935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996515354809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767607383561e-1 5.189912793201e-1 4.519672674112e-1 7.524827936742e-1 4.426608279232e-1 4.985837914697e-1 1.805346503280e-1 5.079246215876e-1 4.741667037709e-2 3.478121398597e-2 2.878134482195e-3 3.458665990338e-2 4.694670599041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022150513349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986899499021e-1 5.069336706908e-1 4.636583426386e-1 7.640621367301e-1 4.562877680787e-1 4.787820199269e-1 1.779420589632e-1 5.119558147060e-1 4.623980299085e-2 2.650467934304e-2 3.988855572684e-3 3.715284059300e-2 4.995257321299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016436098222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956944835073e-1 5.088695803173e-1 4.423290177189e-1 7.644027086667e-1 4.689866503452e-1 5.112569220019e-1 1.775087272454e-1 4.847881651975e-1 4.883830881410e-2 3.361153808083e-2 3.685728598229e-3 2.933629575821e-2 4.712797197077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997189439900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790625282351e-1 5.176035615994e-1 4.497689055147e-1 7.614978871200e-1 4.402652978007e-1 5.049132652619e-1 1.762717515219e-1 5.040243033602e-1 4.845054460386e-2 3.427775556536e-2 2.211897741207e-3 3.279415253485e-2 4.604758904132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997788161710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784949707176e-1 5.182110889095e-1 4.417816063988e-1 7.630342339956e-1 4.484176974347e-1 5.040955053103e-1 1.722590921839e-1 5.075121203236e-1 4.681333797398e-2 3.468390548802e-2 1.694049566863e-3 3.265616294131e-2 4.813439046561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985515740019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864916234609e-1 5.868335994676e-1 3.971944205398e-1 5.870871305160e-1 3.844697000730e-1 5.384683978821e-1 2.975023062035e-1 5.217940936874e-1 5.161013614954e-2 6.038961241150e-2 5.992825749959e-2 5.961620412614e-2 5.413025800237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014186190954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955865889678e-1 5.084584666328e-1 4.514856611089e-1 7.540448281910e-1 4.675047888003e-1 5.025938474684e-1 1.847711196363e-1 4.870627741909e-1 4.752801768892e-2 3.296539798516e-2 5.348254347516e-3 2.931796583968e-2 4.751848009595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992628078113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768906321065e-1 5.196800301165e-1 4.432697875955e-1 7.537184591619e-1 4.444570660790e-1 5.078158610283e-1 1.784127722407e-1 5.051288126988e-1 4.807111901565e-2 3.332306668201e-2 2.513100314911e-3 3.264191647198e-2 4.670545460167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993080331169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763982887030e-1 5.190518610082e-1 4.496073149397e-1 7.533490306820e-1 4.361451932813e-1 5.024849234816e-1 1.805808867161e-1 5.120629346757e-1 4.790961248468e-2 3.258560012839e-2 2.665574051110e-3 3.335813783644e-2 4.688097318034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017371865893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964741484569e-1 5.079014313547e-1 4.453343917842e-1 7.551796759300e-1 4.787054793909e-1 5.078805720746e-1 1.866412646727e-1 4.777956353446e-1 4.740368208157e-2 3.367226537306e-2 6.506287000688e-3 2.684266032412e-2 4.703437210449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977533624328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884329251423e-1 5.873097189524e-1 3.824880086391e-1 5.730489721952e-1 4.035489542101e-1 5.492783364908e-1 2.951473347936e-1 5.183527572170e-1 4.884428172058e-2 6.119966213398e-2 6.546981157384e-2 5.234419322843e-2 5.206866803077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015206365905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928725090375e-1 5.105994171718e-1 4.643390162442e-1 7.602860253359e-1 4.475695071874e-1 4.811724595503e-1 1.788581470250e-1 5.175776517327e-1 4.641587579047e-2 2.633288599723e-2 4.865804171264e-3 3.544231365585e-2 4.887475300581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996971330908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800467007861e-1 5.180541655585e-1 4.423583616870e-1 7.564716955333e-1 4.430661002152e-1 5.072849905926e-1 1.788288279139e-1 5.045953543779e-1 4.822403549474e-2 3.322683985411e-2 2.943756132250e-3 3.478483502353e-2 4.708566773858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993865600309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792485381173e-1 5.182496541074e-1 4.438192857737e-1 7.591188769057e-1 4.486587885528e-1 5.071884934274e-1 1.730047788300e-1 5.032668156078e-1 4.741925697571e-2 3.233991260042e-2 2.014315957985e-3 3.239845460560e-2 4.713842884707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000114528339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811416230091e-1 5.168431979508e-1 4.499264292216e-1 7.551892121443e-1 4.477333272201e-1 4.995430335640e-1 1.808689608430e-1 5.051490955233e-1 4.667663464516e-2 3.237541960226e-2 3.310038289748e-3 3.358816735575e-2 4.776938896971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999217619878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828265721046e-1 5.155796697962e-1 4.543334856044e-1 7.549443902339e-1 4.444394433903e-1 4.948745664350e-1 1.804742979055e-1 5.063849783144e-1 4.716028283993e-2 3.212776941297e-2 3.949311713031e-3 3.511071515136e-2 4.701213697676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017531513768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993685218034e-1 5.058256288471e-1 4.884219044504e-1 7.442846404751e-1 4.504608904218e-1 4.555233034582e-1 1.961423382138e-1 5.162260700211e-1 4.477627772681e-2 2.437626405323e-2 8.276802194708e-3 3.610354348897e-2 4.774532861366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992164695718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793756963158e-1 5.183465844100e-1 4.404517907055e-1 7.506833942431e-1 4.486974802929e-1 5.038042336076e-1 1.788730249268e-1 5.069296306413e-1 4.596845242858e-2 3.273471265872e-2 2.662065484589e-3 3.451528118336e-2 4.912234881941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995403893242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815009606622e-1 5.171135240152e-1 4.499548989346e-1 7.604274509298e-1 4.435768916675e-1 5.024387229512e-1 1.724875454573e-1 5.062239573798e-1 4.761151710980e-2 3.180279055939e-2 2.277739726626e-3 3.302927499752e-2 4.695861885077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997871160891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836548531949e-1 5.148766459744e-1 4.551397385501e-1 7.553069073890e-1 4.482825271892e-1 4.961443998171e-1 1.806057815124e-1 5.006025923550e-1 4.736534948351e-2 3.130537087691e-2 4.132393298111e-3 3.427519698024e-2 4.617940426972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996791667581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840952248072e-1 5.154367147659e-1 4.490207967546e-1 7.549592064116e-1 4.482921826659e-1 4.985862369178e-1 1.797827538015e-1 5.047841627289e-1 4.668948061861e-2 3.069951090356e-2 4.115944448348e-3 3.320947976431e-2 4.711997299246e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997460103892e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.214191575814e0 4.007932331154e-1 1.176751873658e0 1.139949521978e0 1.870300163932e0 1.408170631803e-1 7.581896216618e-2 -6.911566587011e-2 5.371295604641e-3 1.671861462844e-2 1.257719431212e-2 9.611116696179e-3 3.675154677370e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993376443823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216333087892e0 3.994433045927e-1 1.697596033811e0 1.129713462969e0 1.352875029752e0 -1.528705741565e-2 7.471184052999e-2 9.049710947548e-2 4.050433451493e-3 1.119028330644e-2 1.263489677373e-2 1.477602831656e-2 4.841990368750e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980987632780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197329255555e0 4.106932109020e-1 1.696782860479e0 1.127142190187e0 1.338470210560e0 -1.167966860233e-2 7.683299601502e-2 9.746157545919e-2 3.930230496965e-3 1.143618100589e-2 1.289350375623e-2 1.506733279014e-2 4.627754176573e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994787250110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.210225077797e0 4.032569868872e-1 1.166638483593e0 1.140159015945e0 1.876182151658e0 1.434024148474e-1 7.659197901762e-2 -6.951806192981e-2 5.052115429320e-3 1.727857844429e-2 1.240179153834e-2 9.765642356237e-3 3.351074526770e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994463615792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224941496428e0 3.952273829389e-1 1.694149759799e0 1.135677727770e0 1.348111213909e0 -1.425043915230e-2 7.564426744187e-2 8.790207995980e-2 3.952271495756e-3 1.112873112470e-2 1.252715220409e-2 1.472726175248e-2 4.724710120536e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986401487971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204415742911e0 4.059547361086e-1 1.688624657190e0 1.129783525679e0 1.347536731355e0 -1.007255379822e-2 7.638416534324e-2 9.573934132099e-2 4.184465557125e-3 1.130079488693e-2 1.287688956495e-2 1.483971641484e-2 4.833275438313e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998192338509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232163876333e0 3.916644674015e-1 1.172403441252e0 1.144737109924e0 1.867692246456e0 1.381574006889e-1 7.290618250675e-2 -6.827701218756e-2 5.089370532484e-3 1.609622320114e-2 1.269639754119e-2 9.008453289482e-3 3.854181570797e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992166418602e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216463659451e0 4.016366702812e-1 1.660787654246e0 1.125606703087e0 1.390606664922e0 -5.375156485497e-3 7.635395108106e-2 7.821609798138e-2 3.779950768467e-3 1.143291987732e-2 1.252023647718e-2 1.536695345816e-2 4.770113456565e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.954247740276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.164369353552e0 4.287139852067e-1 1.127736169980e0 1.112458648343e0 1.843199490009e0 1.866365895988e-1 8.672133348351e-2 -4.690704646963e-2 5.313970322954e-3 1.733688986398e-2 1.498512735200e-2 9.523450791111e-3 4.159778243048e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986439271480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207877352310e0 4.057836537071e-1 1.667492331587e0 1.129685792297e0 1.366751468164e0 -5.007516524998e-3 7.802942106877e-2 8.750709138703e-2 4.055094708492e-3 1.135159304945e-2 1.244970908445e-2 1.543497496759e-2 5.028305674416e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981307463114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205518869238e0 4.072404520802e-1 1.676022830985e0 1.121701596966e0 1.367744758891e0 -6.861180876840e-3 7.621674253989e-2 8.626113818406e-2 3.867088540516e-3 1.137363964899e-2 1.260250067349e-2 1.504640430777e-2 4.572621936487e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983079972649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203814402066e0 4.071465023270e-1 1.707328297657e0 1.115009354447e0 1.335984658212e0 -1.292726318508e-2 7.790183446899e-2 1.004835701472e-1 4.151053355881e-3 1.120371785720e-2 1.307162274866e-2 1.500059199724e-2 4.911630549278e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965738207688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.180127022161e0 4.212198086831e-1 1.668161110103e0 1.119025216013e0 1.342629192130e0 -3.555277829542e-4 8.111018378525e-2 1.048729910243e-1 4.115318054393e-3 1.169546398934e-2 1.317360891204e-2 1.523504959424e-2 4.728771021049e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966190601657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177104571272e0 4.222621621406e-1 1.675432999228e0 1.115243083097e0 1.338948352896e0 -2.526556527653e-4 8.026248818774e-2 1.081007285866e-1 4.055326572799e-3 1.153643001575e-2 1.363686672146e-2 1.512643406702e-2 4.733814525344e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002828481324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234552195540e0 3.902704403356e-1 1.694049608354e0 1.149636751629e0 1.355986356487e0 -1.758093299282e-2 7.014631667035e-2 7.955495682445e-2 3.890327718013e-3 1.096154466723e-2 1.220231258694e-2 1.440990485265e-2 4.748698651033e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979163776652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200224642347e0 4.088900546449e-1 1.153412262604e0 1.127659800331e0 1.854525099543e0 1.606482980073e-1 7.990271609867e-2 -5.524313096032e-2 5.274220335246e-3 1.689974173981e-2 1.363614915311e-2 9.205394656131e-3 4.128528151409e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983241296352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207357626187e0 4.050210050040e-1 1.167330305628e0 1.130461223285e0 1.852605396241e0 1.550292042888e-1 7.664672958331e-2 -5.968249373228e-2 5.315931173741e-3 1.651602548931e-2 1.336475359581e-2 9.223227556241e-3 4.052362053511e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962627007967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170213118889e0 4.256630257173e-1 1.667338217313e0 1.127540409811e0 1.325440671708e0 3.797935665026e-3 8.111754134072e-2 1.118393672163e-1 4.258941681631e-3 1.164122397695e-2 1.374573465886e-2 1.517778514399e-2 4.853034845871e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.001780231382e-2" y3="-8.866240579545e-3" z3="7.500670476828e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190504952348e0" y3="6.989272597886e-1" z3="-1.331050593443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153918017138e0" y3="2.145641902501e0" z3="-3.868901195712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.411445408446e-2" y3="2.895475033991e0" z3="1.053651010721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515584566864e0" y3="1.605758840091e-3" z3="4.078864031711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268738345815e0" y3="6.822827216399e-1" z3="-2.616469625689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275773376295e0" y3="2.198808905354e0" z3="-2.065517000462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515940484464e0" y3="2.873699400039e0" z3="1.022939032689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951735945657e0" y3="2.142316113952e-2" z3="1.040752519073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710198431446e0" y3="7.253161199453e-1" z3="-5.122018516858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688436945293e0" y3="2.148514470304e0" z3="-5.558248914493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912272613666e0" y3="2.897176831207e0" z3="-2.395537590915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379315352468e0" y3="-1.002897275855e-2" z3="-3.093785815708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183660468764e0" y3="6.923121470573e-1" z3="-1.387698050913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218335846387e0" y3="2.146176632620e0" z3="-3.665177267759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403865721869e0" y3="2.877294706813e0" z3="5.078168037996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882261999707e0" y3="-1.310067541107e-2" z3="1.527578253033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653602852704e0" y3="6.865119460669e-1" z3="-1.973030286286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663351193094e0" y3="2.192421712973e0" z3="-6.431711284898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867248306430e0" y3="2.857704711568e0" z3="3.916616114003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230564879690e1" y3="-4.046917942790e-3" z3="2.388866726990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106894149549e1" y3="7.061182128318e-1" z3="2.489722148320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106774894636e1" y3="2.143959756554e0" z3="3.641856354641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227757437093e1" y3="2.867262162809e0" z3="3.731292113415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471872832861e1" y3="2.099318402950e-2" z3="-6.204034697139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351724957508e1" y3="6.994998625589e-1" z3="9.506558695860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346921362696e1" y3="2.153951155013e0" z3="-8.438516839229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474124413568e1" y3="2.907902266117e0" z3="-1.743778391598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724126108491e1" y3="-2.453142182804e-2" z3="-3.890077573821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593453991389e1" y3="7.426050841094e-1" z3="-4.362483296716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599263919086e1" y3="2.172288001994e0" z3="-1.797941848297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719201184020e1" y3="2.841144256428e0" z3="-1.083410759406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969310597287e1" y3="2.972595300972e-2" z3="-3.670645622969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846623954572e1" y3="7.437414757033e-1" z3="-1.939348945174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842485164439e1" y3="2.121283443327e0" z3="-1.951276162354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965931842639e1" y3="2.885900698748e0" z3="-3.247618863730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.561343465418e-2" y3="4.245066585681e0" z3="3.023524324338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234250054518e0" y3="4.955148104869e0" z3="3.500849126620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228590705323e0" y3="6.380814473954e0" z3="5.339639914109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.378342109604e-3" y3="7.091644372239e0" z3="5.724578882617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495059208024e0" y3="4.274476682634e0" z3="3.341332485223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256593926327e0" y3="4.976666097394e0" z3="4.422565067053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244834712480e0" y3="6.374061390813e0" z3="5.378374718414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476570791960e0" y3="7.111513587197e0" z3="4.138065322878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935724575191e0" y3="4.286240325227e0" z3="1.891526882371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720058161105e0" y3="4.977726833708e0" z3="3.669729332244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728580155003e0" y3="6.400821454815e0" z3="3.427046596667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926779313103e0" y3="7.070145152248e0" z3="1.004029852834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387378848009e0" y3="4.240107697226e0" z3="2.838148800474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150407184806e0" y3="4.961663981692e0" z3="2.653591469717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163099711014e0" y3="6.383498358829e0" z3="2.026252082507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388374541919e0" y3="7.051794283778e0" z3="1.127167167595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847213150422e0" y3="4.258422320341e0" z3="5.617921261469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613315332269e0" y3="4.957102006999e0" z3="4.667768782536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608664628017e0" y3="6.363296756389e0" z3="3.396696502205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849210094544e0" y3="7.053539794476e0" z3="2.907117636449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229824916432e1" y3="4.260811215737e0" z3="5.162709615813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107543906691e1" y3="4.972883311050e0" z3="6.281561779728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105789685937e1" y3="6.394111067773e0" z3="5.056638901369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230504343240e1" y3="7.120441830112e0" z3="4.204989532640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475229471170e1" y3="4.309996571396e0" z3="2.174352094346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354456872339e1" y3="4.988389335219e0" z3="4.447910753518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354272101243e1" y3="6.399797692353e0" z3="4.993016679738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477330236823e1" y3="7.098481274517e0" z3="3.932390717386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721984674529e1" y3="4.272682849860e0" z3="3.946997076766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598454023640e1" y3="4.990592745412e0" z3="1.759541552046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597705097244e1" y3="6.389165467935e0" z3="2.596327182681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718936671015e1" y3="7.133740220530e0" z3="-2.494906018709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967862056448e1" y3="4.273421736475e0" z3="1.250732625014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843664535140e1" y3="4.938721338684e0" z3="1.470149610275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848542258831e1" y3="6.387498338094e0" z3="1.439918986672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968960623059e1" y3="7.106813966202e0" z3="3.952315965284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.311679838914e-2" y3="8.491512064922e0" z3="4.198985888824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221596446806e0" y3="9.223108695259e0" z3="3.934088572983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225020973045e0" y3="1.065707315913e1" z3="2.655535519780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.093407440048e-2" y3="1.137946049688e1" z3="5.159721095457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455959329341e0" y3="8.477676187331e0" z3="2.186171285284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201515756131e0" y3="9.167680968008e0" z3="2.382987055527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216745907049e0" y3="1.063956405013e1" z3="-2.159683207566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489900556423e0" y3="1.136085923160e1" z3="-4.317762828423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897339271588e0" y3="8.452525678569e0" z3="-3.657782638481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630115576919e0" y3="9.201093901072e0" z3="-2.553375556063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685619609065e0" y3="1.065572714832e1" z3="-6.671821239615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914026839867e0" y3="1.134111031471e1" z3="5.387952992609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415059010746e0" y3="8.468059627920e0" z3="-2.446393750423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156979889276e0" y3="9.226230511284e0" z3="-4.315467124596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152293360806e0" y3="1.064925967747e1" z3="-6.148612865766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361419018979e0" y3="1.131895492511e1" z3="1.117728454531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838803182274e0" y3="8.448164608829e0" z3="-1.535370615811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622138738278e0" y3="9.221269766128e0" z3="1.641694946530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612651234156e0" y3="1.059445519800e1" z3="7.368157472448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856995189719e0" y3="1.131302889370e1" z3="1.067096725241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232498385802e1" y3="8.455094545572e0" z3="6.173682154126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111543153349e1" y3="9.188702165649e0" z3="-2.984425261948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108442349974e1" y3="1.064318287785e1" z3="-6.403280264151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228771797652e1" y3="1.134642626915e1" z3="1.537533328898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479817137280e1" y3="8.500118303438e0" z3="1.543143826704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356484763656e1" y3="9.127142296680e0" z3="-2.210593144401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354631837141e1" y3="1.068380751192e1" z3="-2.932746052187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478119350566e1" y3="1.138186762614e1" z3="-1.056750816443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721731383029e1" y3="8.561811285348e0" z3="2.428689472813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598940677179e1" y3="9.241747980135e0" z3="1.442063616550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599378077745e1" y3="1.066948226575e1" z3="5.183126004352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723062171052e1" y3="1.134390845174e1" z3="1.501253855271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966685249758e1" y3="8.514068520942e0" z3="4.106637829992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843120991155e1" y3="9.233901589588e0" z3="3.418847083524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843305541482e1" y3="1.065941120162e1" z3="3.256507691656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967686454095e1" y3="1.136791499451e1" z3="3.124825398602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.399168259382e-3" y3="1.276147102897e1" z3="-1.821145630456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203483304794e0" y3="1.350450801860e1" z3="1.631771337582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225658711605e0" y3="1.491314098998e1" z3="1.011034672509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.144948970614e-2" y3="1.565134469598e1" z3="-2.787093044694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493576691049e0" y3="1.275732483101e1" z3="2.049920110723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252412263691e0" y3="1.345647776026e1" z3="-2.963951742754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273256309071e0" y3="1.493579729511e1" z3="-3.324161852109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486450554046e0" y3="1.563354873982e1" z3="1.041118029308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912095312202e0" y3="1.275385681929e1" z3="2.257821919965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690218341808e0" y3="1.346913349078e1" z3="1.670421278685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682083129894e0" y3="1.490600915384e1" z3="2.275288213928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912348063210e0" y3="1.560546154504e1" z3="3.304427487147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371612816017e0" y3="1.273932689800e1" z3="2.786667530533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147144278220e0" y3="1.345680864215e1" z3="3.175174357029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149946703054e0" y3="1.487592497991e1" z3="3.324931879883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378711838099e0" y3="1.555206843296e1" z3="2.415458377100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847886531400e0" y3="1.272335577666e1" z3="2.042264911396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599653459810e0" y3="1.344277327622e1" z3="2.607048486289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581829058988e0" y3="1.484821717444e1" z3="2.028824038389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807178462976e0" y3="1.558293961223e1" z3="-1.415273797837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229583370660e1" y3="1.273963040498e1" z3="2.263128468975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106558268533e1" y3="1.341429089877e1" z3="2.092201244338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109076305030e1" y3="1.483710125234e1" z3="-9.303058310801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233223505287e1" y3="1.556857319652e1" z3="7.096820455777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473313529034e1" y3="1.278113782143e1" z3="1.465352960751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352943346758e1" y3="1.346888370339e1" z3="2.380026633614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352439582053e1" y3="1.490419192868e1" z3="2.234021366977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212478630e1" y3="1.563746008655e1" z3="2.983692755221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726136598813e1" y3="1.278477478780e1" z3="-5.757104994096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597168046168e1" y3="1.353418786818e1" z3="-2.721776743679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599743908370e1" y3="1.494996999093e1" z3="3.186694852435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721915639625e1" y3="1.563178328105e1" z3="3.960717168223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968630660520e1" y3="1.279247398063e1" z3="2.904111181232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848048167324e1" y3="1.351297632809e1" z3="2.675549026884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846376540728e1" y3="1.491002412248e1" z3="3.513107110863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969236706922e1" y3="1.562189872421e1" z3="3.107350835453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.609329528252e-4" y3="1.711214069506e1" z3="-4.801046046707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233426213287e0" y3="1.778147535685e1" z3="3.429445385277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220334175063e0" y3="1.919390194879e1" z3="3.333171039063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.809384626417e-2" y3="1.988622323395e1" z3="2.395242207457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471618549655e0" y3="1.703396110995e1" z3="2.806853504028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266050214389e0" y3="1.778123615642e1" z3="2.211652547373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261905441268e0" y3="1.916652451395e1" z3="2.877757573831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503259876585e0" y3="1.987864017785e1" z3="2.717308621350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901041767400e0" y3="1.700959101660e1" z3="3.279630274761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703367058457e0" y3="1.773840580153e1" z3="3.895118081252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716471068928e0" y3="1.916738601411e1" z3="3.251027402247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944022191488e0" y3="1.988378983426e1" z3="1.996677858151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399603323964e0" y3="1.698328733704e1" z3="-7.581039067477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120001290730e0" y3="1.773383678176e1" z3="-2.576924052575e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161454193353e0" y3="1.918113655925e1" z3="1.735029244560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382647285687e0" y3="1.985782166033e1" z3="1.199709915752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846113852588e0" y3="1.703636645054e1" z3="7.067394007655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639387887854e0" y3="1.773764364286e1" z3="1.115161580748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628589509574e0" y3="1.913561204847e1" z3="1.417818337598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859360489078e0" y3="1.983777670048e1" z3="1.893714964447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229680305591e1" y3="1.699349238251e1" z3="-2.232480041363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105754696013e1" y3="1.772361989202e1" z3="3.948028172932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108109727329e1" y3="1.912561175451e1" z3="1.557302021831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231315886491e1" y3="1.985298051726e1" z3="1.618071569695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479287951703e1" y3="1.703461549062e1" z3="2.247499625437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358087277577e1" y3="1.774752999334e1" z3="-1.526154943835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354365064992e1" y3="1.918495745768e1" z3="7.407277267398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475454825412e1" y3="1.988284616911e1" z3="3.051389025699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722433113270e1" y3="1.705066478463e1" z3="4.287475339807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599943392033e1" y3="1.775287546580e1" z3="3.052450824947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600388733589e1" y3="1.916616291537e1" z3="9.795660189575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721531880479e1" y3="1.984443078090e1" z3="2.906901307719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968490804107e1" y3="1.706047038647e1" z3="3.898158945091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845121843455e1" y3="1.776819537326e1" z3="4.258752925075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844381044214e1" y3="1.917566055192e1" z3="2.608013685690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967072070118e1" y3="1.989797991417e1" z3="2.070331768140e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.343626413945e-1" y3="1.654804102352e1" z3="-1.408137994778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.681187677823e0" y3="1.731401487467e1" z3="-1.296798625276e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300383258953e1" y3="1.736143710182e1" z3="-1.441714551791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.360011058705e0" y3="1.417790034852e1" z3="-1.569904368335e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042846815236e1" y3="1.514879642945e1" z3="-1.381114213078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663741870002e1" y3="1.323910404931e1" z3="-1.294149172128e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.143828082660e0" y3="9.744291949237e0" z3="-1.353083056886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906342608442e0" y3="8.817862806448e0" z3="-1.596940154441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355562174151e1" y3="9.858543950188e0" z3="-1.470805677766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.093372890756e0" y3="8.698742932447e0" z3="-1.551089658121e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044438479362e1" y3="8.682204082534e0" z3="-1.480277185544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789198607766e1" y3="6.798469547809e0" z3="-1.255709283282e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774025503276e0" y3="2.639263916234e0" z3="-1.597377622737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.540198783882e0" y3="2.648160387133e0" z3="-1.535662183723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394291032692e1" y3="2.619458434299e0" z3="-1.387943597968e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277879802371e0" y3="1.466911669589e0" z3="-1.476271412262e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779011352980e0" y3="1.521178718886e0" z3="-1.372149992349e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656828447099e1" y3="2.577951654579e-1" z3="-1.643050051641e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.01,-.0089,.0075;-1.1905,.6989,-.1331;-1.1539,2.1456,-.3869;.0341,2.8955,.0105;2.5156,.0016,.0408;1.2687,.6823,-.2616;1.2758,2.1988,-.2066;2.5159,2.8737,.1023;4.9517,.0214,.0104;3.7102,.7253,-.0512;3.6884,2.1485,-.0556;4.9123,2.8972,-.2396;7.3793,-.01,-.0309;6.1837,.6923,-.1388;6.2183,2.1462,-.3665;7.4039,2.8773,.0508;9.8823,-.0131,.1528;8.6536,.6865,-.1973;8.6634,2.1924,-.0643;9.8672,2.8577,.3917;12.3056,-.004,.2389;11.0689,.7061,.249;11.0677,2.144,.3642;12.2776,2.8673,.3731;14.7187,.021,-.062;13.5172,.6995,.0951;13.4692,2.154,-.0844;14.7412,2.9079,-.1744;17.2413,-.0245,-.389;15.9345,.7426,-.4362;15.9926,2.1723,-.1798;17.192,2.8411,-.1083;19.6931,.0297,-.0367;18.4662,.7437,-.1939;18.4249,2.1213,-.1951;19.6593,2.8859,-.3248;.0156,4.2451,.3024;-1.2343,4.9551,.3501;-1.2286,6.3808,.534;.0014,7.0916,.5725;2.4951,4.2745,.3341;1.2566,4.9767,.4423;1.2448,6.3741,.5378;2.4766,7.1115,.4138;4.9357,4.2862,.1892;3.7201,4.9777,.367;3.7286,6.4008,.3427;4.9268,7.0701,.1004;7.3874,4.2401,.2838;6.1504,4.9617,.2654;6.1631,6.3835,.2026;7.3884,7.0518,.1127;9.8472,4.2584,.5618;8.6133,4.9571,.4668;8.6087,6.3633,.3397;9.8492,7.0535,.2907;12.2982,4.2608,.5163;11.0754,4.9729,.6282;11.0579,6.3941,.5057;12.305,7.1204,.4205;14.7523,4.31,.2174;13.5446,4.9884,.4448;13.5427,6.3998,.4993;14.7733,7.0985,.3932;17.2198,4.2727,.0395;15.9845,4.9906,.176;15.9771,6.3892,.2596;17.1894,7.1337,-.0249;19.6786,4.2734,.1251;18.4366,4.9387,.147;18.4854,6.3875,.0144;19.6896,7.1068,.3952;-.0231,8.4915,.4199;-1.2216,9.2231,.3934;-1.225,10.6571,.2656;-.0209,11.3795,.0516;2.456,8.4777,.2186;1.2015,9.1677,.0238;1.2167,10.6396,-.216;2.4899,11.3609,-.0432;4.8973,8.4525,-.3658;3.6301,9.2011,-.2553;3.6856,10.6557,-.0667;4.914,11.3411,.0539;7.4151,8.4681,-.2446;6.157,9.2262,-.4315;6.1523,10.6493,-.0615;7.3614,11.319,.1118;9.8388,8.4482,-.1535;8.6221,9.2213,.0164;8.6127,10.5945,.0737;9.857,11.313,.1067;12.325,8.4551,.0617;11.1154,9.1887,-.2984;11.0844,10.6432,-.064;12.2877,11.3464,.0154;14.7982,8.5001,.1543;13.5648,9.1271,-.2211;13.5463,10.6838,-.2933;14.7812,11.3819,-.0106;17.2173,8.5618,.2429;15.9894,9.2417,.1442;15.9938,10.6695,.0518;17.2306,11.3439,.1501;19.6669,8.5141,.4107;18.4312,9.2339,.3419;18.4331,10.6594,.3257;19.6769,11.3679,.3125;-.0084,12.7615,-.0182;-1.2035,13.5045,.1632;-1.2257,14.9131,.1011;-.0214,15.6513,-.2787;2.4936,12.7573,.0205;1.2524,13.4565,-.2964;1.2733,14.9358,-.3324;2.4865,15.6335,.1041;4.9121,12.7539,.2258;3.6902,13.4691,.167;3.6821,14.906,.2275;4.9123,15.6055,.3304;7.3716,12.7393,.2787;6.1471,13.4568,.3175;6.1499,14.8759,.3325;7.3787,15.5521,.2415;9.8479,12.7234,.2042;8.5997,13.4428,.2607;8.5818,14.8482,.2029;9.8072,15.5829,-.1415;12.2958,12.7396,.2263;11.0656,13.4143,.2092;11.0908,14.8371,-.093;12.3322,15.5686,.071;14.7331,12.7811,.1465;13.5294,13.4689,.238;13.5244,14.9042,.2234;14.7721,15.6375,.2984;17.2614,12.7848,-.0576;15.9717,13.5342,-.0272;15.9974,14.95,.3187;17.2192,15.6318,.3961;19.6863,12.7925,.2904;18.4805,13.513,.2676;18.4638,14.91,.3513;19.6924,15.6219,.3107;-.0003,17.1121,-.048;-1.2334,17.7815,.3429;-1.2203,19.1939,.3333;.0181,19.8862,.2395;2.4716,17.034,.2807;1.2661,17.7812,.2212;1.2619,19.1665,.2878;2.5033,19.8786,.2717;4.901,17.0096,.328;3.7034,17.7384,.3895;3.7165,19.1674,.3251;4.944,19.8838,.1997;7.3996,16.9833,-.0758;6.12,17.7338,-.0026;6.1615,19.1811,.1735;7.3826,19.8578,.12;9.8461,17.0364,.0707;8.6394,17.7376,.1115;8.6286,19.1356,.1418;9.8594,19.8378,.1894;12.2968,16.9935,-.2232;11.0575,17.7236,.0395;11.0811,19.1256,.1557;12.3132,19.853,.1618;14.7929,17.0346,.2247;13.5809,17.7475,-.1526;13.5437,19.185,.0741;14.7545,19.8828,.0305;17.2243,17.0507,.4287;15.9994,17.7529,.3052;16.0039,19.1662,.098;17.2153,19.8444,.0291;19.6849,17.0605,.3898;18.4512,17.7682,.4259;18.4438,19.1757,.2608;19.6707,19.898,.207;-.1344,16.548,-1.4081;6.6812,17.314,-1.2968;13.0038,17.3614,-1.4417;1.36,14.1779,-1.5699;10.4285,15.1488,-1.3811;16.6374,13.2391,-1.2941;1.1438,9.7443,-1.3531;6.9063,8.8179,-1.5969;13.5556,9.8585,-1.4708;4.0934,8.6987,-1.5511;10.4444,8.6822,-1.4803;17.892,6.7985,-1.2557;-1.774,2.6393,-1.5974;5.5402,2.6482,-1.5357;13.9429,2.6195,-1.3879;1.2779,1.4669,-1.4763;8.779,1.5212,-1.3721;16.5683,.2578,-1.6431;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="188">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.001780231382e-2" y3="-8.866240579545e-3" z3="7.500670476828e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190504952348e0" y3="6.989272597886e-1" z3="-1.331050593443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153918017138e0" y3="2.145641902501e0" z3="-3.868901195712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.411445408446e-2" y3="2.895475033991e0" z3="1.053651010721e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515584566864e0" y3="1.605758840091e-3" z3="4.078864031711e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268738345815e0" y3="6.822827216399e-1" z3="-2.616469625689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.275773376295e0" y3="2.198808905354e0" z3="-2.065517000462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515940484464e0" y3="2.873699400039e0" z3="1.022939032689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951735945657e0" y3="2.142316113952e-2" z3="1.040752519073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710198431446e0" y3="7.253161199453e-1" z3="-5.122018516858e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688436945293e0" y3="2.148514470304e0" z3="-5.558248914493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912272613666e0" y3="2.897176831207e0" z3="-2.395537590915e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379315352468e0" y3="-1.002897275855e-2" z3="-3.093785815708e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183660468764e0" y3="6.923121470573e-1" z3="-1.387698050913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218335846387e0" y3="2.146176632620e0" z3="-3.665177267759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403865721869e0" y3="2.877294706813e0" z3="5.078168037996e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882261999707e0" y3="-1.310067541107e-2" z3="1.527578253033e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653602852704e0" y3="6.865119460669e-1" z3="-1.973030286286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663351193094e0" y3="2.192421712973e0" z3="-6.431711284898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867248306430e0" y3="2.857704711568e0" z3="3.916616114003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230564879690e1" y3="-4.046917942790e-3" z3="2.388866726990e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106894149549e1" y3="7.061182128318e-1" z3="2.489722148320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106774894636e1" y3="2.143959756554e0" z3="3.641856354641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227757437093e1" y3="2.867262162809e0" z3="3.731292113415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471872832861e1" y3="2.099318402950e-2" z3="-6.204034697139e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351724957508e1" y3="6.994998625589e-1" z3="9.506558695860e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346921362696e1" y3="2.153951155013e0" z3="-8.438516839229e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474124413568e1" y3="2.907902266117e0" z3="-1.743778391598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724126108491e1" y3="-2.453142182804e-2" z3="-3.890077573821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593453991389e1" y3="7.426050841094e-1" z3="-4.362483296716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599263919086e1" y3="2.172288001994e0" z3="-1.797941848297e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719201184020e1" y3="2.841144256428e0" z3="-1.083410759406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969310597287e1" y3="2.972595300972e-2" z3="-3.670645622969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846623954572e1" y3="7.437414757033e-1" z3="-1.939348945174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842485164439e1" y3="2.121283443327e0" z3="-1.951276162354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965931842639e1" y3="2.885900698748e0" z3="-3.247618863730e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.561343465418e-2" y3="4.245066585681e0" z3="3.023524324338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234250054518e0" y3="4.955148104869e0" z3="3.500849126620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228590705323e0" y3="6.380814473954e0" z3="5.339639914109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.378342109604e-3" y3="7.091644372239e0" z3="5.724578882617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495059208024e0" y3="4.274476682634e0" z3="3.341332485223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256593926327e0" y3="4.976666097394e0" z3="4.422565067053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244834712480e0" y3="6.374061390813e0" z3="5.378374718414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476570791960e0" y3="7.111513587197e0" z3="4.138065322878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935724575191e0" y3="4.286240325227e0" z3="1.891526882371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720058161105e0" y3="4.977726833708e0" z3="3.669729332244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728580155003e0" y3="6.400821454815e0" z3="3.427046596667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926779313103e0" y3="7.070145152248e0" z3="1.004029852834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387378848009e0" y3="4.240107697226e0" z3="2.838148800474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150407184806e0" y3="4.961663981692e0" z3="2.653591469717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163099711014e0" y3="6.383498358829e0" z3="2.026252082507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388374541919e0" y3="7.051794283778e0" z3="1.127167167595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847213150422e0" y3="4.258422320341e0" z3="5.617921261469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613315332269e0" y3="4.957102006999e0" z3="4.667768782536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608664628017e0" y3="6.363296756389e0" z3="3.396696502205e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849210094544e0" y3="7.053539794476e0" z3="2.907117636449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229824916432e1" y3="4.260811215737e0" z3="5.162709615813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107543906691e1" y3="4.972883311050e0" z3="6.281561779728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105789685937e1" y3="6.394111067773e0" z3="5.056638901369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230504343240e1" y3="7.120441830112e0" z3="4.204989532640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475229471170e1" y3="4.309996571396e0" z3="2.174352094346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354456872339e1" y3="4.988389335219e0" z3="4.447910753518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354272101243e1" y3="6.399797692353e0" z3="4.993016679738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477330236823e1" y3="7.098481274517e0" z3="3.932390717386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721984674529e1" y3="4.272682849860e0" z3="3.946997076766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598454023640e1" y3="4.990592745412e0" z3="1.759541552046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597705097244e1" y3="6.389165467935e0" z3="2.596327182681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718936671015e1" y3="7.133740220530e0" z3="-2.494906018709e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967862056448e1" y3="4.273421736475e0" z3="1.250732625014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843664535140e1" y3="4.938721338684e0" z3="1.470149610275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848542258831e1" y3="6.387498338094e0" z3="1.439918986672e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968960623059e1" y3="7.106813966202e0" z3="3.952315965284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.311679838914e-2" y3="8.491512064922e0" z3="4.198985888824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221596446806e0" y3="9.223108695259e0" z3="3.934088572983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225020973045e0" y3="1.065707315913e1" z3="2.655535519780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.093407440048e-2" y3="1.137946049688e1" z3="5.159721095457e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455959329341e0" y3="8.477676187331e0" z3="2.186171285284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201515756131e0" y3="9.167680968008e0" z3="2.382987055527e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216745907049e0" y3="1.063956405013e1" z3="-2.159683207566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489900556423e0" y3="1.136085923160e1" z3="-4.317762828423e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897339271588e0" y3="8.452525678569e0" z3="-3.657782638481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630115576919e0" y3="9.201093901072e0" z3="-2.553375556063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685619609065e0" y3="1.065572714832e1" z3="-6.671821239615e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914026839867e0" y3="1.134111031471e1" z3="5.387952992609e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415059010746e0" y3="8.468059627920e0" z3="-2.446393750423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156979889276e0" y3="9.226230511284e0" z3="-4.315467124596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152293360806e0" y3="1.064925967747e1" z3="-6.148612865766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361419018979e0" y3="1.131895492511e1" z3="1.117728454531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.838803182274e0" y3="8.448164608829e0" z3="-1.535370615811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622138738278e0" y3="9.221269766128e0" z3="1.641694946530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612651234156e0" y3="1.059445519800e1" z3="7.368157472448e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856995189719e0" y3="1.131302889370e1" z3="1.067096725241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232498385802e1" y3="8.455094545572e0" z3="6.173682154126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111543153349e1" y3="9.188702165649e0" z3="-2.984425261948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108442349974e1" y3="1.064318287785e1" z3="-6.403280264151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228771797652e1" y3="1.134642626915e1" z3="1.537533328898e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479817137280e1" y3="8.500118303438e0" z3="1.543143826704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356484763656e1" y3="9.127142296680e0" z3="-2.210593144401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354631837141e1" y3="1.068380751192e1" z3="-2.932746052187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478119350566e1" y3="1.138186762614e1" z3="-1.056750816443e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721731383029e1" y3="8.561811285348e0" z3="2.428689472813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598940677179e1" y3="9.241747980135e0" z3="1.442063616550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599378077745e1" y3="1.066948226575e1" z3="5.183126004352e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723062171052e1" y3="1.134390845174e1" z3="1.501253855271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966685249758e1" y3="8.514068520942e0" z3="4.106637829992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843120991155e1" y3="9.233901589588e0" z3="3.418847083524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843305541482e1" y3="1.065941120162e1" z3="3.256507691656e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967686454095e1" y3="1.136791499451e1" z3="3.124825398602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.399168259382e-3" y3="1.276147102897e1" z3="-1.821145630456e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203483304794e0" y3="1.350450801860e1" z3="1.631771337582e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225658711605e0" y3="1.491314098998e1" z3="1.011034672509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.144948970614e-2" y3="1.565134469598e1" z3="-2.787093044694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493576691049e0" y3="1.275732483101e1" z3="2.049920110723e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.252412263691e0" y3="1.345647776026e1" z3="-2.963951742754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.273256309071e0" y3="1.493579729511e1" z3="-3.324161852109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486450554046e0" y3="1.563354873982e1" z3="1.041118029308e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912095312202e0" y3="1.275385681929e1" z3="2.257821919965e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690218341808e0" y3="1.346913349078e1" z3="1.670421278685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682083129894e0" y3="1.490600915384e1" z3="2.275288213928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912348063210e0" y3="1.560546154504e1" z3="3.304427487147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371612816017e0" y3="1.273932689800e1" z3="2.786667530533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147144278220e0" y3="1.345680864215e1" z3="3.175174357029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149946703054e0" y3="1.487592497991e1" z3="3.324931879883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378711838099e0" y3="1.555206843296e1" z3="2.415458377100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847886531400e0" y3="1.272335577666e1" z3="2.042264911396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.599653459810e0" y3="1.344277327622e1" z3="2.607048486289e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.581829058988e0" y3="1.484821717444e1" z3="2.028824038389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807178462976e0" y3="1.558293961223e1" z3="-1.415273797837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229583370660e1" y3="1.273963040498e1" z3="2.263128468975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106558268533e1" y3="1.341429089877e1" z3="2.092201244338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109076305030e1" y3="1.483710125234e1" z3="-9.303058310801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233223505287e1" y3="1.556857319652e1" z3="7.096820455777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473313529034e1" y3="1.278113782143e1" z3="1.465352960751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352943346758e1" y3="1.346888370339e1" z3="2.380026633614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352439582053e1" y3="1.490419192868e1" z3="2.234021366977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477212478630e1" y3="1.563746008655e1" z3="2.983692755221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726136598813e1" y3="1.278477478780e1" z3="-5.757104994096e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597168046168e1" y3="1.353418786818e1" z3="-2.721776743679e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599743908370e1" y3="1.494996999093e1" z3="3.186694852435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721915639625e1" y3="1.563178328105e1" z3="3.960717168223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968630660520e1" y3="1.279247398063e1" z3="2.904111181232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848048167324e1" y3="1.351297632809e1" z3="2.675549026884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846376540728e1" y3="1.491002412248e1" z3="3.513107110863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969236706922e1" y3="1.562189872421e1" z3="3.107350835453e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.609329528252e-4" y3="1.711214069506e1" z3="-4.801046046707e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233426213287e0" y3="1.778147535685e1" z3="3.429445385277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.220334175063e0" y3="1.919390194879e1" z3="3.333171039063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.809384626417e-2" y3="1.988622323395e1" z3="2.395242207457e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471618549655e0" y3="1.703396110995e1" z3="2.806853504028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266050214389e0" y3="1.778123615642e1" z3="2.211652547373e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261905441268e0" y3="1.916652451395e1" z3="2.877757573831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.503259876585e0" y3="1.987864017785e1" z3="2.717308621350e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901041767400e0" y3="1.700959101660e1" z3="3.279630274761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703367058457e0" y3="1.773840580153e1" z3="3.895118081252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716471068928e0" y3="1.916738601411e1" z3="3.251027402247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.944022191488e0" y3="1.988378983426e1" z3="1.996677858151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399603323964e0" y3="1.698328733704e1" z3="-7.581039067477e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120001290730e0" y3="1.773383678176e1" z3="-2.576924052575e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161454193353e0" y3="1.918113655925e1" z3="1.735029244560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382647285687e0" y3="1.985782166033e1" z3="1.199709915752e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846113852588e0" y3="1.703636645054e1" z3="7.067394007655e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639387887854e0" y3="1.773764364286e1" z3="1.115161580748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628589509574e0" y3="1.913561204847e1" z3="1.417818337598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.859360489078e0" y3="1.983777670048e1" z3="1.893714964447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229680305591e1" y3="1.699349238251e1" z3="-2.232480041363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105754696013e1" y3="1.772361989202e1" z3="3.948028172932e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108109727329e1" y3="1.912561175451e1" z3="1.557302021831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231315886491e1" y3="1.985298051726e1" z3="1.618071569695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479287951703e1" y3="1.703461549062e1" z3="2.247499625437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358087277577e1" y3="1.774752999334e1" z3="-1.526154943835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354365064992e1" y3="1.918495745768e1" z3="7.407277267398e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475454825412e1" y3="1.988284616911e1" z3="3.051389025699e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722433113270e1" y3="1.705066478463e1" z3="4.287475339807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599943392033e1" y3="1.775287546580e1" z3="3.052450824947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600388733589e1" y3="1.916616291537e1" z3="9.795660189575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721531880479e1" y3="1.984443078090e1" z3="2.906901307719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968490804107e1" y3="1.706047038647e1" z3="3.898158945091e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845121843455e1" y3="1.776819537326e1" z3="4.258752925075e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844381044214e1" y3="1.917566055192e1" z3="2.608013685690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967072070118e1" y3="1.989797991417e1" z3="2.070331768140e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.343626413945e-1" y3="1.654804102352e1" z3="-1.408137994778e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.681187677823e0" y3="1.731401487467e1" z3="-1.296798625276e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300383258953e1" y3="1.736143710182e1" z3="-1.441714551791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.360011058705e0" y3="1.417790034852e1" z3="-1.569904368335e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042846815236e1" y3="1.514879642945e1" z3="-1.381114213078e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663741870002e1" y3="1.323910404931e1" z3="-1.294149172128e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.143828082660e0" y3="9.744291949237e0" z3="-1.353083056886e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.906342608442e0" y3="8.817862806448e0" z3="-1.596940154441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355562174151e1" y3="9.858543950188e0" z3="-1.470805677766e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.093372890756e0" y3="8.698742932447e0" z3="-1.551089658121e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044438479362e1" y3="8.682204082534e0" z3="-1.480277185544e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789198607766e1" y3="6.798469547809e0" z3="-1.255709283282e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774025503276e0" y3="2.639263916234e0" z3="-1.597377622737e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.540198783882e0" y3="2.648160387133e0" z3="-1.535662183723e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394291032692e1" y3="2.619458434299e0" z3="-1.387943597968e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277879802371e0" y3="1.466911669589e0" z3="-1.476271412262e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.779011352980e0" y3="1.521178718886e0" z3="-1.372149992349e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656828447099e1" y3="2.577951654579e-1" z3="-1.643050051641e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.01,-.0089,.0075;-1.1905,.6989,-.1331;-1.1539,2.1456,-.3869;.0341,2.8955,.0105;2.5156,.0016,.0408;1.2687,.6823,-.2616;1.2758,2.1988,-.2066;2.5159,2.8737,.1023;4.9517,.0214,.0104;3.7102,.7253,-.0512;3.6884,2.1485,-.0556;4.9123,2.8972,-.2396;7.3793,-.01,-.0309;6.1837,.6923,-.1388;6.2183,2.1462,-.3665;7.4039,2.8773,.0508;9.8823,-.0131,.1528;8.6536,.6865,-.1973;8.6634,2.1924,-.0643;9.8672,2.8577,.3917;12.3056,-.004,.2389;11.0689,.7061,.249;11.0677,2.144,.3642;12.2776,2.8673,.3731;14.7187,.021,-.062;13.5172,.6995,.0951;13.4692,2.154,-.0844;14.7412,2.9079,-.1744;17.2413,-.0245,-.389;15.9345,.7426,-.4362;15.9926,2.1723,-.1798;17.192,2.8411,-.1083;19.6931,.0297,-.0367;18.4662,.7437,-.1939;18.4249,2.1213,-.1951;19.6593,2.8859,-.3248;.0156,4.2451,.3024;-1.2343,4.9551,.3501;-1.2286,6.3808,.534;.0014,7.0916,.5725;2.4951,4.2745,.3341;1.2566,4.9767,.4423;1.2448,6.3741,.5378;2.4766,7.1115,.4138;4.9357,4.2862,.1892;3.7201,4.9777,.367;3.7286,6.4008,.3427;4.9268,7.0701,.1004;7.3874,4.2401,.2838;6.1504,4.9617,.2654;6.1631,6.3835,.2026;7.3884,7.0518,.1127;9.8472,4.2584,.5618;8.6133,4.9571,.4668;8.6087,6.3633,.3397;9.8492,7.0535,.2907;12.2982,4.2608,.5163;11.0754,4.9729,.6282;11.0579,6.3941,.5057;12.305,7.1204,.4205;14.7523,4.31,.2174;13.5446,4.9884,.4448;13.5427,6.3998,.4993;14.7733,7.0985,.3932;17.2198,4.2727,.0395;15.9845,4.9906,.176;15.9771,6.3892,.2596;17.1894,7.1337,-.0249;19.6786,4.2734,.1251;18.4366,4.9387,.147;18.4854,6.3875,.0144;19.6896,7.1068,.3952;-.0231,8.4915,.4199;-1.2216,9.2231,.3934;-1.225,10.6571,.2656;-.0209,11.3795,.0516;2.456,8.4777,.2186;1.2015,9.1677,.0238;1.2167,10.6396,-.216;2.4899,11.3609,-.0432;4.8973,8.4525,-.3658;3.6301,9.2011,-.2553;3.6856,10.6557,-.0667;4.914,11.3411,.0539;7.4151,8.4681,-.2446;6.157,9.2262,-.4315;6.1523,10.6493,-.0615;7.3614,11.319,.1118;9.8388,8.4482,-.1535;8.6221,9.2213,.0164;8.6127,10.5945,.0737;9.857,11.313,.1067;12.325,8.4551,.0617;11.1154,9.1887,-.2984;11.0844,10.6432,-.064;12.2877,11.3464,.0154;14.7982,8.5001,.1543;13.5648,9.1271,-.2211;13.5463,10.6838,-.2933;14.7812,11.3819,-.0106;17.2173,8.5618,.2429;15.9894,9.2417,.1442;15.9938,10.6695,.0518;17.2306,11.3439,.1501;19.6669,8.5141,.4107;18.4312,9.2339,.3419;18.4331,10.6594,.3257;19.6769,11.3679,.3125;-.0084,12.7615,-.0182;-1.2035,13.5045,.1632;-1.2257,14.9131,.1011;-.0214,15.6513,-.2787;2.4936,12.7573,.0205;1.2524,13.4565,-.2964;1.2733,14.9358,-.3324;2.4865,15.6335,.1041;4.9121,12.7539,.2258;3.6902,13.4691,.167;3.6821,14.906,.2275;4.9123,15.6055,.3304;7.3716,12.7393,.2787;6.1471,13.4568,.3175;6.1499,14.8759,.3325;7.3787,15.5521,.2415;9.8479,12.7234,.2042;8.5997,13.4428,.2607;8.5818,14.8482,.2029;9.8072,15.5829,-.1415;12.2958,12.7396,.2263;11.0656,13.4143,.2092;11.0908,14.8371,-.093;12.3322,15.5686,.071;14.7331,12.7811,.1465;13.5294,13.4689,.238;13.5244,14.9042,.2234;14.7721,15.6375,.2984;17.2614,12.7848,-.0576;15.9717,13.5342,-.0272;15.9974,14.95,.3187;17.2192,15.6318,.3961;19.6863,12.7925,.2904;18.4805,13.513,.2676;18.4638,14.91,.3513;19.6924,15.6219,.3107;-.0003,17.1121,-.048;-1.2334,17.7815,.3429;-1.2203,19.1939,.3333;.0181,19.8862,.2395;2.4716,17.034,.2807;1.2661,17.7812,.2212;1.2619,19.1665,.2878;2.5033,19.8786,.2717;4.901,17.0096,.328;3.7034,17.7384,.3895;3.7165,19.1674,.3251;4.944,19.8838,.1997;7.3996,16.9833,-.0758;6.12,17.7338,-.0026;6.1615,19.1811,.1735;7.3826,19.8578,.12;9.8461,17.0364,.0707;8.6394,17.7376,.1115;8.6286,19.1356,.1418;9.8594,19.8378,.1894;12.2968,16.9935,-.2232;11.0575,17.7236,.0395;11.0811,19.1256,.1557;12.3132,19.853,.1618;14.7929,17.0346,.2247;13.5809,17.7475,-.1526;13.5437,19.185,.0741;14.7545,19.8828,.0305;17.2243,17.0507,.4287;15.9994,17.7529,.3052;16.0039,19.1662,.098;17.2153,19.8444,.0291;19.6849,17.0605,.3898;18.4512,17.7682,.4259;18.4438,19.1757,.2608;19.6707,19.898,.207;-.1344,16.548,-1.4081;6.6812,17.314,-1.2968;13.0038,17.3614,-1.4417;1.36,14.1779,-1.5699;10.4285,15.1488,-1.3811;16.6374,13.2391,-1.2941;1.1438,9.7443,-1.3531;6.9063,8.8179,-1.5969;13.5556,9.8585,-1.4708;4.0934,8.6987,-1.5511;10.4444,8.6822,-1.4803;17.892,6.7985,-1.2557;-1.774,2.6393,-1.5974;5.5402,2.6482,-1.5357;13.9429,2.6195,-1.3879;1.2779,1.4669,-1.4763;8.779,1.5212,-1.3721;16.5683,.2578,-1.6431;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6455200</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6633847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0145779</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7914830</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6042980</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0870849</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6367863</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6523719</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281151</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6382537</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6389418</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0340475</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6376107</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6318667</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0307181</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6372221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6321655</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0291788</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6371862</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6334568</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289178</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6371784</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6344488</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0288159</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6371553</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6357372</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287701</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6371976</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6363572</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287988</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.636450</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.388178359318e-2 6.183284287533e-3 5.175936969473e-3 3.130722253150e-3 5.926882779836e-3 -9.106678932891e-3 -4.811024456816e-3 2.586964510011e-3 1.024660648354e-2 -2.148879738733e-2 1.675757899667e-2 3.887107946453e-3 -2.006334765332e-2 -1.100457357792e-2 -1.223939042191e-3 -5.343984626108e-3 -6.698052136929e-3 -1.299680033810e-2 4.545397586460e-2 -2.222785188855e-2 -1.407432313138e-2 7.267531689674e-3 7.135427256778e-4 -6.763166084955e-3 -1.473984241489e-2 6.995930326302e-3 1.749915476171e-2 3.355106353617e-2 -5.763567031534e-3 6.658826123860e-3 -1.437570212971e-2 -1.103549787566e-3 -1.533880949805e-2 -1.053335890644e-2 -7.090988994077e-3 -6.833601393066e-3 3.381201806529e-3 -1.501815878068e-3 -1.081601895487e-2 1.420480710184e-2 2.859268671628e-2 1.667230364070e-2 4.347053679583e-3 3.257323037357e-2 1.853076444572e-2 -1.648627301740e-2 9.887383402221e-4 2.545923633352e-4 4.063484544561e-3 1.550216325874e-2 
-1.206950808078e-2 -2.040055968860e-2 3.107804607501e-2 1.100821567750e-3 -1.635082333686e-2 -1.767823046056e-2 3.844076629881e-3 -1.544418283093e-3 1.751638101497e-3 2.837000026881e-3 1.252734319181e-2 4.408639024798e-3 2.329195170811e-2 -3.730877748680e-2 -2.888704045495e-2 -4.955691698515e-3 2.382282314921e-2 1.917231397651e-2 -1.031165618705e-3 9.962554162392e-3 1.007257076051e-2 8.628188986343e-4 -1.374961117064e-2 -2.240891078981e-2 -2.895923891833e-3 -8.922809503381e-3 -7.003374112252e-3 -7.087915005758e-3 1.335843919163e-2 -1.515822015889e-2 -6.174100680114e-3 -7.272327889533e-3 -1.219919989235e-2 4.625086729828e-3 2.658923560049e-3 -1.655211209491e-2 1.148428846430e-2 -6.243767125188e-3 1.553148349903e-3 -1.075890124818e-2 -2.165562663821e-2 4.138115540125e-2 -3.080686337040e-2 9.502154440721e-3 -1.106098095888e-3 -1.163344481507e-2 -1.076121605612e-2 -2.670108351611e-2 3.618492579566e-3 6.841416299971e-3 1.798926232497e-3 1.548266549823e-3 -9.684378710660e-5 -1.449283588501e-3 -5.546677304615e-3 
-1.645148183959e-2 3.450247684103e-3 3.169723083573e-2 7.894444101445e-3 -1.326428702846e-2 3.954251176739e-3 -2.185978311486e-2 1.061357623642e-2 -2.112978373135e-2 3.787991457965e-4 -1.897304060570e-2 -1.694700962149e-2 -8.977940631576e-3 1.068361304494e-2 9.240378510986e-4 4.251502419604e-2 -1.292628185243e-2 2.777383045569e-2 -4.427005334605e-2 -4.950937801751e-3 -9.517626321157e-3 5.806523563531e-3 1.877127907143e-2 -6.697842954039e-3 1.154909675754e-2 -1.543675005503e-3 -1.375191705068e-2 4.587357982628e-2 -1.071032515053e-3 -3.929207174763e-3 -4.043625467633e-2 -2.499198127119e-3 1.640966159145e-2 3.616867099075e-2 1.041497264383e-3 4.436705138452e-3 -2.070601242845e-2 3.075042277191e-3 -1.612990071785e-3 2.439312021420e-2 -1.899614673319e-2 -8.445790786870e-4 -8.173639411024e-3 -4.782622551774e-3 -5.534871024668e-3 2.583676176560e-2 -1.043629759278e-2 -6.687309153622e-3 1.984235534301e-2 7.957607303140e-3 -1.557979889415e-2 -4.363416914354e-2 1.057015990261e-2 6.495470757125e-3 4.227430591972e-3 
-7.281800188340e-3 2.680546940522e-3 -4.986974952769e-4 8.277893423501e-3 7.276071424616e-3 1.193088769238e-2 -1.419327162690e-3 5.989145292242e-3 -2.327555314102e-2 -1.387810935626e-2 1.348605403212e-2 6.738658617328e-3 3.249796874709e-2 4.648703873710e-3 -1.550951051490e-2 -1.681801947476e-3 -2.108125519220e-2 -8.141929546256e-3 1.599676140950e-2 -9.487987012373e-3 3.078165947313e-2 -6.087439446807e-3 7.171690973135e-3 6.664931651031e-3 -3.829567168808e-2 -1.215255717832e-2 1.472627944764e-4 -8.547161077580e-3 -2.929545865084e-3 -7.376546690257e-3 6.328217473559e-2 -1.458939176039e-2 -2.473795115995e-3 -1.455494486136e-2 2.591586271512e-2 6.116117110213e-4 1.176965737065e-2 1.874453526953e-2 2.399492808541e-2 -3.145893493776e-3 1.307005242706e-2 3.615198879475e-3 -4.478667187200e-3 1.267342342168e-2 1.115604286089e-2 9.470436520208e-3 -1.101443112927e-2 -1.504418017633e-2 -6.858433351608e-4 -1.040683638330e-2 2.101053403929e-2 -7.335188121586e-3 -2.589361105092e-2 -3.079322868867e-3 -2.093109387944e-3 
-1.915742419207e-2 -1.268810230147e-2 1.086597607804e-2 -6.813724546714e-3 -2.045092811876e-2 -2.463613348251e-3 9.469061761313e-3 1.423822310175e-2 2.658582533418e-3 3.207082135027e-2 7.599815287641e-4 1.415427636213e-2 2.537053013180e-2 -1.460334679452e-5 -4.737305024301e-3 -2.119672755643e-2 1.354118059702e-2 2.534527758230e-3 -2.134420784885e-2 -9.056486138462e-4 -2.105540948730e-2 -1.297189333896e-2 -2.992563265886e-2 -4.735506061132e-3 -1.140691229520e-2 6.428456486982e-3 2.687940008553e-2 -3.492057722534e-2 -1.121848134396e-2 1.090583419809e-2 -3.350446215291e-2 8.894211719872e-3 -6.933373518063e-3 3.252548646660e-3 3.061125979644e-2 1.235568221314e-3 2.567122256855e-2 -9.807404949348e-4 -3.074890165004e-2 -2.289426470401e-2 -4.939169795502e-3 2.509754674541e-2 2.875892553947e-2 -1.189957486653e-2 -3.546488798406e-2 -3.929907193817e-2 -1.662034557863e-3 -3.503129267260e-2 -1.718002432554e-2 3.639918757305e-2 1.363532906089e-2 -1.431994676195e-2 -3.971985525143e-2 4.724997637292e-3 -1.527776627565e-3 
-1.127191756522e-2 -2.233137290190e-3 6.806075360390e-3 5.185679727824e-2 8.168885168115e-3 -1.244437953647e-2 4.452180335866e-3 -2.391312418233e-2 2.196133414494e-2 -6.092546641541e-3 1.943666124346e-2 1.354980686553e-2 -5.419180907758e-3 -7.659035703843e-3 9.805204736639e-3 -3.291529534313e-3 2.155683889785e-3 -4.865534249233e-3 3.781639544514e-3 6.574357176587e-3 -1.042728577755e-2 1.303300879598e-2 4.068574959986e-3 -1.298301970566e-2 -4.991011196656e-3 1.303806583671e-2 -1.707189840857e-2 -4.078429225242e-2 -1.513873687373e-2 -1.146517654746e-2 2.143128125548e-2 -2.253848665857e-3 -5.801878060089e-3 -2.949290405824e-2 6.594231601433e-3 -9.938542007350e-3 2.998386631387e-2 -2.987960528295e-2 1.448768218761e-2 -1.856783052806e-2 -4.749582775249e-4 1.165052846845e-3 -1.492950659612e-2 1.141678392819e-2 2.510254606365e-2 -2.990469961787e-2 -9.697028112765e-3 1.721997126959e-2 3.389593266480e-3 1.123934961038e-2 1.768369245563e-2 -1.441376380945e-2 -1.645248258075e-2 1.302946205344e-2 -8.282613193216e-3 
-6.978285458620e-3 8.941164983259e-3 3.646220010981e-2 -1.121360975739e-2 -1.026973417716e-2 -1.247000081044e-2 5.988126432248e-3 -4.419775205816e-3 -9.499967791827e-3 -1.647299816185e-2 2.292560194606e-2 -3.864893958090e-2 -5.192608231183e-2 1.275150040818e-2 -2.829618272705e-3 1.221355324094e-2 -9.356205271980e-3 1.334233492812e-2 -1.449552579064e-2 -2.778589384491e-3 -4.745681957066e-3 6.283632567465e-4 -1.923818200282e-2 3.116585821981e-2 -4.867221558815e-2 -2.976155431912e-3 1.982911797120e-2 1.522957397127e-2 1.416941363969e-2 -1.438076610596e-2 4.812597458312e-2 -6.329717567759e-3 -6.229994548192e-3 -1.692777330206e-2 -3.684605857418e-3 -2.147303258585e-3 2.521163249346e-2 -1.499834050749e-2 -2.795550138635e-3 -9.651900987830e-3 -6.634819231608e-3 1.351704485380e-2 3.971103415642e-3 6.561624678489e-3 1.661552922485e-4 -6.638964154008e-3 -2.708610356590e-2 -4.608139165525e-2 4.472415256896e-3 -3.670082388135e-2 9.957440135167e-3 6.791749529677e-3 -4.141131590406e-3 3.489830905050e-2 -2.638889961330e-2 
2.486603616637e-3 -1.423256933950e-3 -3.451621904810e-2 1.103805465508e-2 -2.628511204893e-2 -7.284214058324e-3 -4.604555877993e-3 3.535280022417e-2 2.410456769487e-2 -2.296903845712e-2 2.975997997504e-2 -9.835620271857e-3 1.451786936447e-2 1.924832089533e-2 -4.495768450882e-3 -7.320745226939e-3 1.626400768774e-2 1.087588062877e-2 2.875697123745e-2 1.052623085705e-2 -1.833206909907e-2 1.036041834674e-2 -2.134233555230e-2 4.088250956468e-2 2.363968134563e-2 5.003672510480e-4 2.108483624451e-3 -4.118826088171e-4 1.612675614564e-2 2.725290404317e-2 2.903053097345e-2 -1.682720313318e-2 -4.047019551414e-3 1.417928221673e-2 6.438258360486e-3 -1.091606134078e-2 -1.089603583999e-2 1.304393443876e-2 -7.912259971689e-3 -6.734554606398e-3 -1.222645032959e-2 -4.765015645516e-3 1.050652689950e-2 9.191548995325e-3 7.581781017972e-3 -9.033290765410e-3 -1.649877930393e-2 1.873493663827e-2 -4.077819802044e-3 -1.575219818805e-2 -3.301097385074e-2 4.527830809117e-4 -1.181734780183e-2 -2.446878765836e-2 1.793533361731e-2 
-7.443438158812e-3 1.783215052939e-2 4.424216819621e-3 -5.332425722686e-3 5.259328138861e-3 -8.754104855783e-3 1.542237709362e-2 -1.387260367280e-2 6.760753580164e-3 -2.001045169195e-3 2.328757475895e-2 -1.383856823058e-2 2.231318384756e-2 -1.083988468539e-2 -1.298281957336e-2 1.695706665509e-2 1.142027514884e-3 2.983235719610e-3 8.871262900786e-3 -1.645978086521e-2 -1.163898794393e-2 -1.554444472222e-3 1.625919350449e-2 -1.261816085998e-2 3.018375444319e-2 -2.417129334033e-2 -8.437658639983e-3 -5.462499809958e-4 1.124123274030e-2 -1.413570699325e-2 7.053311254048e-3 -5.644453503736e-3 8.775545124297e-3 -2.476126399278e-2 1.584373139977e-2 1.257366571755e-2 -1.988722863552e-2 3.744501603101e-2 1.906893785552e-2 -6.053024034051e-3 -8.309402252810e-3 7.424260792308e-3 -1.840420106960e-2 -2.060223792136e-2 -3.855558656885e-3 3.379835281934e-2 -8.184452523094e-3 5.366271354171e-3 -2.954346515803e-2 1.919094843451e-2 1.819274057089e-2 1.760060054971e-3 2.780984427355e-2 1.781258664594e-2 -1.557184062827e-2 
3.426672903756e-4 -1.749526441043e-3 -3.614449955130e-3 -3.400200538419e-3 6.236742151358e-3 -3.491249895779e-4 5.072246061348e-3 -1.533692858246e-2 -4.107252548353e-3 2.722159208211e-2 2.556675954052e-2 1.009674913698e-2 6.037756154110e-3 2.582109838732e-2 -1.172555602094e-2 1.090039805520e-4 3.279622749249e-3 -4.225392404970e-3 -5.209218289095e-3 -4.237969778775e-3 1.190726614013e-2 4.153671046399e-2 -1.594857956635e-2 1.022413572491e-2 -3.598228185117e-2 -6.008413752088e-3 2.122108487700e-2 4.866513304004e-3 2.067356381395e-2 -6.058739295422e-3 -1.520441585565e-2 9.765003923706e-3 -5.245369787867e-3 4.188861022490e-2 1.637392761095e-3 -8.356461217508e-3 -9.534114265830e-3 1.347864087766e-2 1.840627765605e-2 1.475001528312e-2 1.468414357701e-4 -2.081589206859e-2 1.619253063736e-3 4.286401131104e-3 -1.068684780245e-3 -1.158814902658e-3 4.204880362341e-3 -1.510646269991e-2 -2.865666007773e-5 1.212743533375e-2 -5.150631940275e-3 1.722433770784e-2 -3.158578362096e-3 3.087764856801e-2 1.530034297806e-2 
6.205859673238e-3 -1.993465134477e-3 2.340973685505e-2 -3.368013771860e-2 -1.843810985236e-3 3.201946133974e-3 2.415303727789e-2 -1.000854301074e-2 9.361605831789e-3 -1.240194161096e-2 1.789302695899e-3 -3.182888468457e-2 -9.014796103772e-3 -1.731548051799e-2 2.611340830346e-2 5.180628332863e-3 -1.870827259101e-2 1.552617842864e-2 7.237391886674e-3 6.373138845540e-3 2.654150686423e-2 2.235178165427e-2 3.289855807212e-2 -3.766951515398e-3 2.118083619865e-2 -2.456971650459e-2 -3.712167925376e-3 -2.526248114990e-2 3.057427521386e-3 2.203613411008e-3 2.136156794106e-2 -2.253391097026e-2 1.599464490110e-2 -3.377062920771e-2 1.855066050276e-2 -9.267357655839e-3 7.477925533793e-3 -2.094567656731e-2 1.581836688645e-2 -1.197660487651e-2 1.255094704287e-2 6.657451259135e-4 3.298445972895e-2 -4.875141456288e-3 -1.661295090401e-2 6.652367044150e-3 -1.000722733564e-3 -6.443765540917e-3 -2.487952062180e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-3.862693235893e-2 1.036515617075e-1 -5.251466953498e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.328217473559e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.724653673111e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.328217473559e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015909159985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954164815340e-1 5.086347186779e-1 4.660818397394e-1 7.498254527359e-1 4.556392766959e-1 4.991381504859e-1 1.897706533009e-1 4.876243432724e-1 4.886593269107e-2 3.140549928583e-2 6.834351153505e-3 3.119213054627e-2 4.548032986625e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022599658600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025971616922e-1 5.037229644894e-1 4.684008162149e-1 7.631981370095e-1 4.580833103971e-1 4.727427234538e-1 1.835690857614e-1 5.078035340483e-1 4.623679359052e-2 2.653594128580e-2 5.725598962506e-3 3.508777528045e-2 4.889581641394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989202207170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904936436868e-1 5.853947940406e-1 3.922448446799e-1 5.807328105066e-1 4.013507592015e-1 5.359052151871e-1 3.052316797750e-1 5.089382942413e-1 4.957677655941e-2 6.447854927277e-2 6.188204485283e-2 5.667018536435e-2 5.630260980198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033481794136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.155957233348e-1 4.989608921012e-1 4.700141498241e-1 7.512942847261e-1 4.928143869669e-1 4.934130471355e-1 1.960672404869e-1 4.561063028619e-1 4.795443016351e-2 2.828737789510e-2 1.253186531445e-2 2.584549630934e-2 4.459659701646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012890011031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950466939588e-1 5.087860527461e-1 4.557474039339e-1 7.560531128288e-1 4.582606726321e-1 5.011161491824e-1 1.898707976689e-1 4.873896166933e-1 4.756833184222e-2 3.036764446355e-2 6.732948070967e-3 2.949430310514e-2 4.645628390459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996472481511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003290446044e-1 5.810907348846e-1 4.044585292419e-1 5.921965886591e-1 3.974577101541e-1 4.869399949345e-1 2.935445716535e-1 5.556583807387e-1 5.625551313674e-2 5.554491559049e-2 6.064146790043e-2 6.274966285662e-2 4.960536715600e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983628338186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967312629186e-1 5.839729898352e-1 3.970451617486e-1 5.828574113498e-1 3.881784921864e-1 4.993881942671e-1 2.885965347838e-1 5.642659995943e-1 5.347857972810e-2 5.029617078072e-2 6.442330703218e-2 6.417710022207e-2 5.021713373955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017314926489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.910110565351e-1 5.101012658179e-1 4.581991998566e-1 7.590217246535e-1 4.593741064771e-1 4.963285036940e-1 1.920366899492e-1 4.872967331090e-1 4.757172652679e-2 3.152150070826e-2 7.079429962666e-3 3.080018565954e-2 4.697280353930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989285546973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801763625770e-1 5.176931781373e-1 4.567176715151e-1 7.507336453744e-1 4.328864654380e-1 4.961341890011e-1 1.814337037287e-1 5.110815824106e-1 4.709622053083e-2 3.059635814198e-2 3.867329307952e-3 3.421886957175e-2 4.664997123841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998692946241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760344665597e-1 5.203237784113e-1 4.439832484425e-1 7.529899081562e-1 4.534203287489e-1 5.030894256278e-1 1.796296013405e-1 5.014655354032e-1 4.662626817756e-2 3.502078281618e-2 3.444152002921e-3 3.419960148588e-2 4.846584906787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009108457009e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955314664051e-1 5.096689275143e-1 4.286622850268e-1 7.477260770146e-1 4.724907487404e-1 5.156578668194e-1 1.883054560754e-1 4.853376712274e-1 4.652930148064e-2 3.477921137174e-2 6.501102390224e-3 2.885870481953e-2 4.905963812384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974332799487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923722484620e-1 5.841349068846e-1 4.073098451360e-1 5.710072760481e-1 3.820537008617e-1 5.390361767666e-1 2.982508373735e-1 5.221414368841e-1 4.951503586837e-2 5.682005382939e-2 6.796358281532e-2 5.308610620373e-2 5.064159235348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019486860655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978679027623e-1 5.064045604978e-1 4.624623423822e-1 7.689529126237e-1 4.515368127037e-1 4.987157636962e-1 1.798395907764e-1 4.919840176057e-1 4.825666083261e-2 3.180158071937e-2 4.317894809054e-3 3.046656522534e-2 4.688025602065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019788335210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005266821946e-1 5.051521648187e-1 4.671578881503e-1 7.593483434647e-1 4.609763037095e-1 4.735251969453e-1 1.839925909666e-1 5.071464076645e-1 4.534183882581e-2 2.701560331944e-2 5.270319361724e-3 3.567218065303e-2 4.866281513604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996359865826e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933732976430e-1 5.822599016237e-1 3.953582359798e-1 5.934464157219e-1 4.106696330968e-1 5.320616440348e-1 3.040647956084e-1 4.965482685520e-1 5.044232581480e-2 6.341125533730e-2 5.963573656360e-2 5.800053441311e-2 5.708782143653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033327259553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157988360750e-1 4.981991706629e-1 4.679412786782e-1 7.557293422687e-1 4.804993549018e-1 4.950166845310e-1 1.967952674532e-1 4.631398373553e-1 4.771430342940e-2 2.968057613203e-2 1.122635286897e-2 2.553798043207e-2 4.604827476443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013309372931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949586579874e-1 5.099265364262e-1 4.532230618550e-1 7.555525642143e-1 4.679848527790e-1 5.059100846171e-1 1.849591450546e-1 4.796610736456e-1 4.730664555809e-2 3.289409937735e-2 5.874033255572e-3 2.855652418397e-2 4.650209397694e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992763984663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970054883252e-1 5.828403531432e-1 3.897578816682e-1 6.001444907418e-1 3.972283874303e-1 4.960285994118e-1 2.921449908274e-1 5.530035404247e-1 5.813272468540e-2 5.864041813272e-2 5.667254783594e-2 6.078226351479e-2 5.038229852174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979454120484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961299488325e-1 5.843785797130e-1 4.079546154574e-1 5.650243889301e-1 3.919980781857e-1 4.981409408421e-1 2.965123145566e-1 5.589882000346e-1 5.123276228868e-2 4.675470886274e-2 6.897044011184e-2 6.466188692297e-2 4.870725574532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012945567289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898805266425e-1 5.115503115855e-1 4.619603650843e-1 7.474596600355e-1 4.665738274181e-1 4.973845532947e-1 1.978348198784e-1 4.785920350163e-1 4.773667734603e-2 3.059560462346e-2 8.378901500040e-3 2.925947139621e-2 4.573881346800e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997330752807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790388541976e-1 5.182953165899e-1 4.475685109704e-1 7.604550766721e-1 4.447442954287e-1 5.061990342479e-1 1.747312668752e-1 5.022820893088e-1 4.793740649954e-2 3.251459942323e-2 2.102046224105e-3 3.461569040604e-2 4.684656596397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999770924448e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822825667905e-1 5.165690048119e-1 4.442428987137e-1 7.553391982384e-1 4.500877839385e-1 5.005161704388e-1 1.790811285475e-1 5.058753223068e-1 4.562610492704e-2 3.346531127041e-2 3.048371013999e-3 3.483000306655e-2 4.880706038401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994582738883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780953402626e-1 5.196721516741e-1 4.380555012149e-1 7.477404168675e-1 4.473005639642e-1 5.060091671230e-1 1.813334121144e-1 5.085725802654e-1 4.561115588686e-2 3.338223432234e-2 3.006929085345e-3 3.563135675293e-2 5.017192934987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015734412017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946943141253e-1 5.096781561620e-1 4.518996232013e-1 7.537018441992e-1 4.880365559866e-1 5.029669453499e-1 1.893637179631e-1 4.652936493023e-1 4.659567357396e-2 3.223652947217e-2 8.310448397148e-3 2.660988798621e-2 4.634706629794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011387644208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974326428525e-1 5.081965256819e-1 4.518236065268e-1 7.383929887815e-1 4.727759732797e-1 5.015069550013e-1 1.956575800362e-1 4.830279306660e-1 4.651780422090e-2 3.411433382553e-2 7.524661372430e-3 2.718996595841e-2 4.722667600502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024342123995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991222747151e-1 5.052627014087e-1 4.660047660016e-1 7.724046463895e-1 4.552196790008e-1 4.780188040161e-1 1.797219461630e-1 5.063841506202e-1 4.654782943433e-2 2.654286228659e-2 5.295663611011e-3 3.479387466013e-2 4.902292568821e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985710434020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934654725643e-1 5.872820886589e-1 3.870479092551e-1 5.597262100900e-1 4.260136585712e-1 5.430113599134e-1 3.006582650739e-1 5.066270301809e-1 4.700767396667e-2 6.387910242373e-2 6.847151150310e-2 4.988369157332e-2 5.263646024541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974563136321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.886138569397e-1 5.892474395216e-1 4.010655142312e-1 5.944458134474e-1 3.656416645504e-1 5.415460629950e-1 2.847646087773e-1 5.294566350902e-1 5.241569383456e-2 5.412885088743e-2 5.435856019053e-2 6.588887869880e-2 5.298955715728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983347831731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.987273139579e-1 5.802414886142e-1 4.041986824792e-1 5.853656426753e-1 3.990211836595e-1 5.337766212404e-1 2.962192720135e-1 5.078249388131e-1 5.007114311373e-2 5.721621544961e-2 6.443547059864e-2 5.456050182762e-2 5.168935728813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992033695467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946805532339e-1 5.811491363367e-1 3.983066246359e-1 5.874788097427e-1 4.062188517983e-1 5.320120224936e-1 3.023296305527e-1 5.047220193816e-1 5.030029374965e-2 6.453707270706e-2 6.085792710602e-2 5.463996501896e-2 5.480078870968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033325121758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163632356505e-1 4.969236175303e-1 4.645091055248e-1 7.802306386380e-1 4.639847615493e-1 4.763544707684e-1 1.737857377781e-1 5.011770791210e-1 4.705452976476e-2 2.676837531048e-2 5.984091337799e-3 3.191434042499e-2 4.827513836008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000034234346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765115877778e-1 5.174325356408e-1 4.478553890571e-1 7.540693718932e-1 4.463491866560e-1 4.969493433223e-1 1.830618618328e-1 5.088837841445e-1 4.633741865462e-2 3.390833928273e-2 2.614106187737e-3 3.781475610628e-2 4.824655378989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994480528045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792602445878e-1 5.174990372991e-1 4.574199784372e-1 7.466454662509e-1 4.370979311857e-1 4.939024864048e-1 1.855347668787e-1 5.109010554799e-1 4.690058242801e-2 3.199998318638e-2 4.358372593797e-3 3.601673275179e-2 4.694389056121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012008969390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932508787179e-1 5.097488423622e-1 4.405000910733e-1 7.559604122783e-1 4.707257409184e-1 5.155363163234e-1 1.848727585434e-1 4.779721840962e-1 4.961687815621e-2 3.499751356571e-2 5.348474513489e-3 2.770293661426e-2 4.577594222730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009942020369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978354927987e-1 5.079429657607e-1 4.420855162128e-1 7.599639332052e-1 4.629160021036e-1 5.149734053894e-1 1.794143566187e-1 4.825238557741e-1 4.983970876116e-2 3.362910159623e-2 4.716714223988e-3 2.858339407124e-2 4.551757385316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974514422250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910979825473e-1 5.859053656322e-1 4.050640013363e-1 5.743331836896e-1 3.841594840749e-1 5.358463815819e-1 2.972673576628e-1 5.230908192766e-1 5.063167474915e-2 5.660850658901e-2 6.461956028693e-2 5.511628838416e-2 5.077381643862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995542306033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813598384664e-1 5.156661459521e-1 4.621973250884e-1 7.500704496018e-1 4.464536770764e-1 4.915336166428e-1 1.882920490680e-1 4.948924740813e-1 4.800043113011e-2 3.393212846546e-2 5.165070461089e-3 3.268839421978e-2 4.529070577932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997400524223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839270828397e-1 5.147460811425e-1 4.511935252691e-1 7.586505046685e-1 4.552769979253e-1 4.915482846385e-1 1.811436456985e-1 4.983092754228e-1 4.627767887919e-2 3.140353624640e-2 4.624478211153e-3 3.359624073538e-2 4.670319254564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000331533446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801099761133e-1 5.177680607707e-1 4.502072881072e-1 7.602821006985e-1 4.586565062279e-1 4.965878216252e-1 1.759443557857e-1 4.961520296644e-1 4.620721724598e-2 3.398687101510e-2 2.768235423677e-3 3.378038599582e-2 4.788068477238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996176382684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829224831351e-1 5.166683092625e-1 4.550751995744e-1 7.630087663613e-1 4.441531449823e-1 4.963165092540e-1 1.725315318285e-1 5.015426549487e-1 4.759414709677e-2 3.499746262902e-2 1.940829205223e-3 3.281903707334e-2 4.660630733294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000694836144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830397553039e-1 5.146444398031e-1 4.523506671173e-1 7.641310026425e-1 4.473463609502e-1 4.923969376995e-1 1.770742542465e-1 5.048198407727e-1 4.589972813487e-2 3.415588295354e-2 3.489134131961e-3 3.362520700696e-2 4.772162538057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998079905839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870380463181e-1 5.138942041518e-1 4.513345110178e-1 7.645501730144e-1 4.532186298070e-1 5.034643654622e-1 1.686869648259e-1 4.922889506844e-1 4.843373798787e-2 3.502027260262e-2 2.889341065251e-3 3.219911397714e-2 4.506159492489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000970003563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869448856625e-1 5.134759409619e-1 4.484486469021e-1 7.705156214503e-1 4.552672964515e-1 5.044000612413e-1 1.685609131547e-1 4.903930874287e-1 4.839340442237e-2 3.545103264730e-2 2.099713095221e-3 3.175875200836e-2 4.526064813659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992058260059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803201478643e-1 5.168995822724e-1 4.513856720918e-1 7.462445122670e-1 4.468088196323e-1 5.023618692067e-1 1.888202253203e-1 4.941085777918e-1 4.881361386884e-2 3.556272568098e-2 3.676235169147e-3 3.153942789140e-2 4.551685100224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013324395956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922822645027e-1 5.098482909622e-1 4.825592108363e-1 7.409022875076e-1 4.411130809492e-1 4.622281025529e-1 2.002690800881e-1 5.221382579096e-1 4.537167581425e-2 2.458068094099e-2 8.275125064225e-3 3.581224202562e-2 4.794409680241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999702155104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783633968276e-1 5.179839204338e-1 4.454983158488e-1 7.603259569642e-1 4.456626507193e-1 5.026426310506e-1 1.760572700877e-1 5.066175041538e-1 4.727527774122e-2 3.343082221327e-2 2.296827747998e-3 3.596480730417e-2 4.758277401153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992866462147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804617072527e-1 5.186172675120e-1 4.474206220131e-1 7.457017259518e-1 4.475309683475e-1 4.997244101220e-1 1.836400578055e-1 5.054044099975e-1 4.703764205769e-2 3.293568230072e-2 4.193939265793e-3 3.286042994455e-2 4.733759957585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014552154853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985761298671e-1 5.058907742053e-1 4.952059675507e-1 7.351218817967e-1 4.475117597652e-1 4.511115531870e-1 2.044337546417e-1 5.152636572502e-1 4.492614258374e-2 2.437951375090e-2 9.928088454891e-3 3.506507132542e-2 4.713786047414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994671770415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767569377900e-1 5.187064551460e-1 4.497501660672e-1 7.426935647245e-1 4.424236137607e-1 5.039277247317e-1 1.916073178003e-1 5.019296844175e-1 4.840676611886e-2 3.519742765010e-2 4.663249014530e-3 3.274971602731e-2 4.585914716596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991752760166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760043509755e-1 5.215470153214e-1 4.408164364469e-1 7.497487797938e-1 4.426901329621e-1 5.056785261404e-1 1.783379317813e-1 5.118397992151e-1 4.768954107087e-2 3.280657469142e-2 2.633958986302e-3 3.385594072759e-2 4.810377205307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998383678284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.746854370840e-1 5.206323966021e-1 4.495996540085e-1 7.507224432912e-1 4.385536413118e-1 5.006915287914e-1 1.800918677523e-1 5.141330292252e-1 4.731855458125e-2 3.245874347753e-2 2.649497923754e-3 3.871534385464e-2 4.813154038032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024560838152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.065737431506e-1 5.001148811439e-1 4.841980007504e-1 7.681458964354e-1 4.521120789066e-1 4.601129029381e-1 1.835693419639e-1 5.077589971944e-1 4.550649407757e-2 2.559582682039e-2 7.934499298829e-3 3.551632641728e-2 4.742184905498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996183951516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788164128092e-1 5.182137813898e-1 4.490483011866e-1 7.581796851169e-1 4.458144726964e-1 5.001653605952e-1 1.790811661464e-1 5.036372704093e-1 4.682974102274e-2 3.397381099788e-2 2.532418627285e-3 3.248228345074e-2 4.740924706730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995837111199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833125017386e-1 5.162386933598e-1 4.485586202845e-1 7.598108814119e-1 4.492682189435e-1 5.014558499798e-1 1.759288963740e-1 4.990722060948e-1 4.767202842389e-2 3.356782599225e-2 3.131366416487e-3 3.138180194918e-2 4.643822023036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003106850944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841181945860e-1 5.150286480178e-1 4.549316433429e-1 7.522687585811e-1 4.471862677477e-1 4.987351334919e-1 1.793538895419e-1 5.031967609969e-1 4.823027321640e-2 3.300362078654e-2 3.637206385725e-3 3.691162454168e-2 4.650482970702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021805123967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034691823137e-1 5.032996548670e-1 4.934724804961e-1 7.517345535818e-1 4.537979189999e-1 4.528790786243e-1 1.939336323438e-1 5.087395757656e-1 4.475877028680e-2 2.409168500528e-2 9.080670623655e-3 3.529336885864e-2 4.725455219985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995079187689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814625589871e-1 5.166359680827e-1 4.514701047934e-1 7.534798771806e-1 4.454371806472e-1 5.022428660062e-1 1.803958113826e-1 4.994501785693e-1 4.815262719452e-2 3.470701816677e-2 3.476798710989e-3 3.201265251036e-2 4.615554545730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995761783689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834475903938e-1 5.167241044822e-1 4.500609914473e-1 7.639315510004e-1 4.529951694722e-1 4.975618866328e-1 1.698859367572e-1 4.996977142343e-1 4.671560618326e-2 3.275649386442e-2 2.153402749001e-3 3.238435026138e-2 4.744698621053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993003087061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794834500262e-1 5.185332667945e-1 4.512811369050e-1 7.528890794611e-1 4.493518306980e-1 4.948204603378e-1 1.805550071030e-1 5.022441712971e-1 4.732930547055e-2 3.220977494206e-2 3.946179255513e-3 3.374200955670e-2 4.661741521385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996045885528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803990106995e-1 5.166783370889e-1 4.662280092122e-1 7.459909310879e-1 4.468100332799e-1 4.859663127888e-1 1.917877017544e-1 4.959492795006e-1 4.778614043301e-2 3.380345582641e-2 6.194035778500e-3 3.329347462691e-2 4.515916345098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011468555855e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938360773607e-1 5.088697036356e-1 4.786417523758e-1 7.509218006996e-1 4.499589187289e-1 4.630204818766e-1 1.925791905215e-1 5.129918527066e-1 4.501493204154e-2 2.566060092319e-2 7.964889581860e-3 3.415319581872e-2 4.785515958392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996069975779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805463114742e-1 5.173496946218e-1 4.460898382850e-1 7.495598098217e-1 4.533050306533e-1 5.055164138592e-1 1.820923059356e-1 4.966110681819e-1 4.776256904144e-2 3.438023446672e-2 3.925234144539e-3 3.302349041327e-2 4.590797487995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997514441117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805172440994e-1 5.175627735773e-1 4.478166400582e-1 7.680559465667e-1 4.501893696563e-1 5.033479494716e-1 1.700743253939e-1 4.977093222450e-1 4.839816715287e-2 3.371991120049e-2 1.972075943435e-3 3.186066271162e-2 4.629005304055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001627338340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760587359260e-1 5.198205420110e-1 4.548074157219e-1 7.562686158608e-1 4.493485494766e-1 4.914781874330e-1 1.828609758057e-1 5.036273253293e-1 4.610345933864e-2 3.551774386479e-2 3.684442909827e-3 3.410498078531e-2 4.794636387676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003710079232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846810931244e-1 5.146214630877e-1 4.534406730980e-1 7.573529607708e-1 4.546291317767e-1 4.918481767259e-1 1.790929847103e-1 5.013280897503e-1 4.617684754803e-2 3.284066525428e-2 3.881513144449e-3 3.630557160514e-2 4.751090863642e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995028780789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777311918368e-1 5.186516002793e-1 4.454695821092e-1 7.506496738392e-1 4.388989489383e-1 5.068890864444e-1 1.816802301094e-1 5.075955710082e-1 4.821325109100e-2 3.404349562061e-2 3.000679595006e-3 3.552015203031e-2 4.668531788691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016923519139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970042439339e-1 5.077660930192e-1 4.392877829348e-1 7.610791484032e-1 4.707387974718e-1 5.128952769152e-1 1.848717928643e-1 4.809576713829e-1 4.837257776582e-2 3.423370587620e-2 5.412774171760e-3 2.704999440974e-2 4.725365999041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985411041893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894301923686e-1 5.872147865111e-1 3.878952231298e-1 5.841517961226e-1 3.883711952156e-1 5.493648259054e-1 2.946792124420e-1 5.207427454186e-1 5.196618378607e-2 5.972176940669e-2 6.092384862558e-2 5.721273811299e-2 5.373652484769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018598053557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943537000875e-1 5.085876803836e-1 4.893466895056e-1 7.444444567736e-1 4.500770755188e-1 4.572816568670e-1 1.990649199806e-1 5.111526822069e-1 4.509515887957e-2 2.419927557078e-2 8.902187849312e-3 3.864083758124e-2 4.745173235272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013797119191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900835624794e-1 5.132978353718e-1 4.699926446931e-1 7.667616979923e-1 4.354603739576e-1 4.756679437548e-1 1.716681461060e-1 5.254937231254e-1 4.699041142848e-2 2.610036325473e-2 3.990166896903e-3 3.869157726037e-2 4.959867287057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977687061179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947864582107e-1 5.863630065799e-1 3.780491031762e-1 5.799812725230e-1 3.959824210427e-1 5.502801489202e-1 2.913291121018e-1 5.213009011766e-1 5.010131947737e-2 6.098195719195e-2 6.387167388831e-2 5.136011075179e-2 5.329957613792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016172631559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954968583087e-1 5.078376881004e-1 4.459390133004e-1 7.572241953556e-1 4.790981620007e-1 5.061010882081e-1 1.904465107788e-1 4.736556788696e-1 4.673356554967e-2 3.386335040182e-2 6.889783085926e-3 2.603566755334e-2 4.685107004631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012114079963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928066378177e-1 5.090756099586e-1 4.620142146815e-1 7.601439789536e-1 4.599557400808e-1 4.961438285346e-1 1.875697575646e-1 4.832281046820e-1 4.829455981433e-2 3.088196357879e-2 7.692840738772e-3 2.871923102770e-2 4.558761252944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995241937919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783781041374e-1 5.188934327131e-1 4.408426036424e-1 7.519996274484e-1 4.538753148798e-1 5.029222846246e-1 1.777772772375e-1 5.054339379302e-1 4.593739193054e-2 3.304384225642e-2 2.942281788673e-3 3.410246137987e-2 4.909337795045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995720515446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799891430639e-1 5.174928597175e-1 4.407901754951e-1 7.530102587276e-1 4.607294793069e-1 5.026126115524e-1 1.797343057301e-1 4.980598328051e-1 4.550699799584e-2 3.332007716845e-2 4.006712844778e-3 3.226832832056e-2 4.819973271772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014681025561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002184582739e-1 5.070866203888e-1 4.608888456348e-1 7.512121556763e-1 4.616242736597e-1 5.089905394725e-1 1.847877217183e-1 4.773395881946e-1 4.972820709451e-2 3.524558609120e-2 5.589141714296e-3 2.717371890962e-2 4.479616873289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039340622611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113665656585e-1 5.038894868460e-1 4.809261328353e-1 7.608512786281e-1 4.993880665383e-1 4.872021652578e-1 1.864663985531e-1 4.489770542766e-1 4.819400817064e-2 2.893463021573e-2 1.309151491071e-2 2.444824612960e-2 4.560507459085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974684171780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973130794130e-1 5.873009926928e-1 4.196497772498e-1 5.487374142051e-1 3.968681381520e-1 5.051647751611e-1 2.891043423248e-1 5.547456413050e-1 4.967434525215e-2 4.255696842670e-2 7.177030028249e-2 6.412996970600e-2 4.766842760890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996395535630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977845750641e-1 5.827707201332e-1 3.761343253839e-1 6.093728204344e-1 4.065853008701e-1 5.107737678709e-1 2.875707319759e-1 5.404375839773e-1 6.111865225769e-2 6.641094334052e-2 4.994315214261e-2 5.745170664053e-2 5.004125553835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023746181850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013844506120e-1 5.057715599079e-1 4.599627189279e-1 7.614171049256e-1 4.550361890723e-1 5.065758118669e-1 1.773388680901e-1 4.915080271273e-1 4.945046037094e-2 3.464524170943e-2 3.199896959034e-3 3.003130310096e-2 4.742454917960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990711419537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011869796336e-1 5.799494501251e-1 4.103265741584e-1 5.935100898473e-1 3.763971397355e-1 5.312686538077e-1 2.973331612488e-1 5.220642058756e-1 5.269250620557e-2 5.437869472026e-2 5.781751718147e-2 6.026743236906e-2 5.351901462890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980146644410e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909720875531e-1 5.871759081409e-1 3.816041494800e-1 5.554946768476e-1 4.246699535685e-1 5.428225919274e-1 3.057798407718e-1 5.068525446454e-1 4.654024048299e-2 6.504850407732e-2 6.846322177095e-2 5.074394117865e-2 5.397898396508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019870387937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008690364809e-1 5.050527801041e-1 4.611343403405e-1 7.696867547229e-1 4.537488769439e-1 4.804763547978e-1 1.769386287861e-1 5.093590690094e-1 4.636518489893e-2 2.715381530160e-2 4.705140771675e-3 3.524389960241e-2 4.913650617637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994782251695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798523744193e-1 5.167836308158e-1 4.567483928344e-1 7.542238203601e-1 4.412383233986e-1 4.950007716355e-1 1.798780994955e-1 5.064160969007e-1 4.750378331576e-2 3.068486699168e-2 3.484081091245e-3 3.642438231575e-2 4.654362812106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976868940928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896371624664e-1 5.895981610211e-1 3.927567362694e-1 5.530303044387e-1 4.192717862518e-1 5.445753827593e-1 2.946266633175e-1 5.160223506863e-1 4.679782175776e-2 5.950363007178e-2 6.972650840112e-2 4.931915534545e-2 5.200327814129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999049880856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.029307606392e-1 5.783614154561e-1 3.972446903679e-1 6.047004979142e-1 3.962099567056e-1 5.329672869581e-1 2.916223007379e-1 5.125007469008e-1 5.215170000294e-2 5.930486287369e-2 5.516137245102e-2 5.937372150597e-2 5.652056834221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019051374311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029322789344e-1 5.031765262044e-1 4.893839606768e-1 7.588289903740e-1 4.516496323634e-1 4.533783673561e-1 1.870829015944e-1 5.122510245623e-1 4.532417598211e-2 2.519418750396e-2 6.932286137857e-3 3.511182573025e-2 4.780521689085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995500972808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851076429787e-1 5.154706770222e-1 4.524059377955e-1 7.527362167946e-1 4.495594588504e-1 4.950153236665e-1 1.792382124072e-1 5.032794260501e-1 4.670194449588e-2 3.173246092126e-2 3.787676666500e-3 3.353802441899e-2 4.692797073988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974235083550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.862789590591e-1 5.914833262901e-1 4.045944911385e-1 5.569307151083e-1 3.939169955068e-1 5.388376359306e-1 2.984711548967e-1 5.257806756140e-1 4.836683040111e-2 5.702363447266e-2 6.836564995734e-2 5.339690822684e-2 5.078810694746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027081845577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.024348858132e-1 5.078769875730e-1 4.321970672276e-1 7.733414812057e-1 5.057060679066e-1 5.210515693471e-1 1.728194878656e-1 4.516769502814e-1 4.900541703923e-2 3.229416024917e-2 9.075878795066e-3 2.317516853771e-2 4.642672373531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995439489963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783663530665e-1 5.176994232518e-1 4.559405320493e-1 7.466541898954e-1 4.400976082575e-1 5.063291533341e-1 1.851716952504e-1 4.986904368825e-1 4.983401937050e-2 3.604979298140e-2 2.978906012712e-3 3.233815963459e-2 4.528921997617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989944745838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780180068098e-1 5.187224432186e-1 4.484435863364e-1 7.517389509053e-1 4.431805710986e-1 5.033202163042e-1 1.777384687640e-1 5.054771583525e-1 4.754165340427e-2 3.299424945728e-2 3.084085975647e-3 3.321245721700e-2 4.647289799405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035315463196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.190830613105e-1 4.965085216196e-1 4.786821356760e-1 7.455339022965e-1 4.850133929981e-1 4.832491700817e-1 2.045680552953e-1 4.633732264603e-1 4.763009630481e-2 2.578197324087e-2 1.389386301003e-2 2.755782980059e-2 4.444023510173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986026825980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837392340964e-1 5.878390392659e-1 3.885034146095e-1 5.879818462835e-1 3.960614078135e-1 5.367562183870e-1 3.025665010331e-1 5.135686913482e-1 5.067737657302e-2 6.313823541515e-2 5.804650184305e-2 5.923141279922e-2 5.791694651278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021587550486e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.049330750822e-1 5.033070405670e-1 4.720417170770e-1 7.631883070983e-1 4.588272824252e-1 4.697259280828e-1 1.821643602476e-1 5.055341967965e-1 4.587364050515e-2 2.679892530675e-2 5.442914816227e-3 3.506264928666e-2 4.868751319444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017243242412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994615334792e-1 5.051581952624e-1 4.678650294425e-1 7.543865307202e-1 4.478929937842e-1 4.918628001753e-1 1.928588234056e-1 4.957530934205e-1 4.790772019643e-2 3.053544405568e-2 6.357649589254e-3 3.137801128498e-2 4.582541759587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011249126756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924545794119e-1 5.093636218179e-1 4.609822361364e-1 7.518219988995e-1 4.504780133578e-1 4.932492452782e-1 1.966994948079e-1 4.928354748308e-1 4.787610137096e-2 3.056485699596e-2 7.821797352836e-3 3.109841233606e-2 4.600329415968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992185694682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990080029868e-1 5.795663821472e-1 4.071015230816e-1 5.792137966652e-1 3.989198318608e-1 4.735787289998e-1 3.027590164292e-1 5.645859022176e-1 5.279391044767e-2 4.805413226537e-2 6.861059635012e-2 6.681914605576e-2 5.117472517486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994879118143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.057659092975e-1 5.765990276605e-1 3.946778447160e-1 6.054136545883e-1 4.081456298170e-1 4.747909784965e-1 2.932344604809e-1 5.520826708947e-1 5.633355123375e-2 5.507850332579e-2 5.928878170403e-2 6.242100009700e-2 5.104710583070e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008934551187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926987423594e-1 5.092503816063e-1 4.582383585159e-1 7.523439440328e-1 4.478031711137e-1 4.982285246843e-1 1.942856660698e-1 4.921068606423e-1 4.841935253728e-2 3.267181412690e-2 6.235827373008e-3 3.090088661489e-2 4.575102151024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014479048538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884854733950e-1 5.134468906148e-1 4.697422580618e-1 7.551431406420e-1 4.445087045836e-1 4.766710241935e-1 1.844543322376e-1 5.198870324243e-1 4.594097137022e-2 2.588632940012e-2 5.509912971731e-3 3.582396890259e-2 4.897900974043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998298035462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765980405838e-1 5.199511941530e-1 4.328546806435e-1 7.551062274383e-1 4.490621414698e-1 5.106642579222e-1 1.802371256494e-1 5.062393025785e-1 4.714158981984e-2 3.391737554699e-2 2.983632392959e-3 3.499852188339e-2 4.854394538038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994901205872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764589585119e-1 5.200457661305e-1 4.481348767782e-1 7.520751602085e-1 4.434315186101e-1 4.984797824149e-1 1.811170946521e-1 5.082132683826e-1 4.648461132971e-2 3.357607083596e-2 3.626175536948e-3 3.475838536808e-2 4.849953711255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017649013414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970692295376e-1 5.068699105543e-1 4.665725935460e-1 7.630694307459e-1 4.469909408727e-1 4.788247778932e-1 1.822708003484e-1 5.143805460626e-1 4.607514310249e-2 2.661848947210e-2 5.321165785758e-3 3.491546227252e-2 4.867052322075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994102074666e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774949318942e-1 5.197181862874e-1 4.464069326445e-1 7.528467251789e-1 4.434118109010e-1 5.070144304696e-1 1.776620613190e-1 5.046573771106e-1 4.824530706762e-2 3.405055710305e-2 2.428071026767e-3 3.334677787333e-2 4.681890579016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993307784670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765711373148e-1 5.195422957456e-1 4.457449942307e-1 7.515621488274e-1 4.391717863596e-1 5.035182842728e-1 1.799270356428e-1 5.123184133307e-1 4.749891101580e-2 3.330929325662e-2 2.734370087403e-3 3.390457876024e-2 4.750453582517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997905356351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789650236418e-1 5.176556493965e-1 4.486750685562e-1 7.615267675675e-1 4.455732916113e-1 5.012905194185e-1 1.750422545571e-1 5.047175516164e-1 4.693266539684e-2 3.311822730918e-2 2.351289722215e-3 3.469843687460e-2 4.735861068293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997209804076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813263935640e-1 5.170923097204e-1 4.449650027187e-1 7.618405015211e-1 4.432414661738e-1 5.063220516690e-1 1.711349625473e-1 5.078228337186e-1 4.683072268197e-2 3.276060121813e-2 1.707854845889e-3 3.426532187969e-2 4.789978181774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020363160171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997802996292e-1 5.053330885242e-1 4.671587789113e-1 7.600407806906e-1 4.614199275453e-1 5.009390458250e-1 1.826476986641e-1 4.791518552156e-1 4.950293871982e-2 3.507247689368e-2 5.860165280584e-3 2.819996919033e-2 4.525613508145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993692728516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771036312756e-1 5.184439504093e-1 4.363053030287e-1 7.516154211244e-1 4.573809368839e-1 5.118387829190e-1 1.820199505542e-1 4.945228268041e-1 4.705053953440e-2 3.594667266228e-2 3.421895905289e-3 3.089994092449e-2 4.714287649052e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017658088319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996221234319e-1 5.055051551265e-1 4.536498295123e-1 7.499112629449e-1 4.848162253300e-1 5.064899740515e-1 1.919335156829e-1 4.647137782973e-1 4.750981819974e-2 3.309417809056e-2 7.409324010752e-3 2.729452832252e-2 4.570837531804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997091645604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015230127506e-1 5.800234578318e-1 3.872519461239e-1 6.086871017292e-1 3.958979066469e-1 5.101688160081e-1 2.927431504608e-1 5.390365695952e-1 6.082310076455e-2 6.539755822057e-2 5.197702743672e-2 5.326832133858e-2 5.029367669727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014642356776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947237728218e-1 5.099669356267e-1 4.613135790794e-1 7.512594317544e-1 4.621913980194e-1 5.026760163382e-1 1.863240690282e-1 4.840104099912e-1 4.794521760201e-2 3.380179111193e-2 6.320656821086e-3 2.747395549460e-2 4.663512308757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983602664226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928999547587e-1 5.844105503757e-1 4.066703322462e-1 5.785356011702e-1 3.967290625287e-1 5.048967635634e-1 2.908211251797e-1 5.489519795994e-1 5.457025014144e-2 5.398875447044e-2 6.215807480122e-2 6.184268450786e-2 4.712753088275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994553132477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052050492450e-1 5.784343927301e-1 4.131051569463e-1 5.904121935083e-1 3.947798484164e-1 5.042196665606e-1 2.907275029111e-1 5.395819885738e-1 5.548392393128e-2 5.668060632859e-2 6.081777953876e-2 5.742561750376e-2 4.767940628341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018594021652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013421225500e-1 5.038044412948e-1 4.612305797444e-1 7.518843191029e-1 4.860252206769e-1 4.979051509533e-1 1.928801421162e-1 4.632031639538e-1 4.702244808958e-2 3.152792229784e-2 8.434136301285e-3 2.786816749678e-2 4.546620707464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993727997976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830730401818e-1 5.164469795097e-1 4.501444538532e-1 7.569603629954e-1 4.436147164138e-1 5.011059507233e-1 1.745348375821e-1 5.072134425856e-1 4.715541899553e-2 3.122516305440e-2 2.752596034947e-3 3.235584751801e-2 4.714518852867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993701077917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788075218116e-1 5.180549207094e-1 4.375791925732e-1 7.520767747301e-1 4.508658399188e-1 5.069920243314e-1 1.812592687684e-1 5.043195420403e-1 4.604481141879e-2 3.290973709769e-2 3.196725739793e-3 3.303131875329e-2 4.856340002419e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994691281284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808688043815e-1 5.181083796568e-1 4.417021515441e-1 7.528533127268e-1 4.537044815993e-1 5.033888328684e-1 1.773297833096e-1 5.028856997870e-1 4.584196213261e-2 3.313938759120e-2 3.095299153364e-3 3.293625790037e-2 4.883692863244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994503890129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797810756276e-1 5.177758021916e-1 4.487833250525e-1 7.552236294602e-1 4.444881918374e-1 5.060029473637e-1 1.767305035356e-1 5.014613770004e-1 4.818693026077e-2 3.367999876680e-2 2.680703349398e-3 3.324750008469e-2 4.646190559815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994277430108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835544107811e-1 5.159674207538e-1 4.498394909863e-1 7.606177262119e-1 4.455961331311e-1 4.978981576149e-1 1.726900519511e-1 5.068760583756e-1 4.656627290949e-2 3.202212750058e-2 2.351743975324e-3 3.263387563854e-2 4.766396027841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995394851950e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821010562147e-1 5.167371911724e-1 4.449696894233e-1 7.601712923278e-1 4.491922663295e-1 5.066263585149e-1 1.722299114915e-1 5.024796939528e-1 4.749208311630e-2 3.229172379118e-2 1.886415914819e-3 3.208621885296e-2 4.713095084792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994632874106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805328933000e-1 5.169741632447e-1 4.482056740158e-1 7.571672717699e-1 4.461885503725e-1 5.032541262730e-1 1.767380141736e-1 5.021045430779e-1 4.775509449825e-2 3.299199172680e-2 2.360556157589e-3 3.366933658097e-2 4.669065891481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019066604326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981194216227e-1 5.078398671511e-1 4.775779364104e-1 7.589736253392e-1 4.502759573457e-1 4.679445783422e-1 1.820175093741e-1 5.142911220301e-1 4.553281245251e-2 2.550805437562e-2 5.270196027996e-3 3.660052934997e-2 4.911499450464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997131701593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780896419067e-1 5.186376464682e-1 4.457212819579e-1 7.542245910210e-1 4.482922649626e-1 5.059422646228e-1 1.787577367338e-1 5.028898769236e-1 4.811637014663e-2 3.345394230388e-2 2.682208637338e-3 3.376732703211e-2 4.655654887606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995601012656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817603947132e-1 5.166074306507e-1 4.496515995797e-1 7.595911426101e-1 4.436947632089e-1 5.025318016884e-1 1.747252533238e-1 5.032735922619e-1 4.801412536592e-2 3.376377092025e-2 2.353804648196e-3 3.303725839376e-2 4.659607529084e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019521139167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989827939442e-1 5.070420493612e-1 4.491942093857e-1 7.611776261750e-1 4.812480099672e-1 5.031701043037e-1 1.818904831148e-1 4.752704693339e-1 4.749988097538e-2 3.366868733019e-2 5.511693156071e-3 2.779029608306e-2 4.707483603613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993271959552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.979087965077e-1 5.837780911944e-1 3.915045444881e-1 5.868614629342e-1 4.075741004545e-1 5.391953869782e-1 2.909527029001e-1 5.121963148876e-1 4.942386491953e-2 6.235026802692e-2 6.039536870182e-2 5.659238519176e-2 5.453867236760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996914972141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765230284339e-1 5.189826501309e-1 4.497247060873e-1 7.575905228320e-1 4.433635342375e-1 4.993128571364e-1 1.801046739554e-1 5.053200790851e-1 4.751565390689e-2 3.378541320528e-2 2.503191751024e-3 3.513374064995e-2 4.705492072932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008459321606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884085318909e-1 5.138474217761e-1 4.684947174775e-1 7.582844814784e-1 4.419982498057e-1 4.728418333745e-1 1.809627395236e-1 5.220565281992e-1 4.597015062910e-2 2.569353409383e-2 5.282948249233e-3 3.532488501952e-2 4.929330008842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974748062972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.933613335602e-1 5.878215363462e-1 3.926290616260e-1 5.814643440615e-1 3.860794958875e-1 5.476521622497e-1 2.810655442498e-1 5.264491713760e-1 5.034252824782e-2 5.705555679221e-2 6.158096563004e-2 5.735151451593e-2 5.189484842918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036528565295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150464434428e-1 4.983975814449e-1 4.732562015914e-1 7.733826629332e-1 4.717347400335e-1 4.718989740105e-1 1.779208426345e-1 4.949696883714e-1 4.629646638633e-2 2.694149843516e-2 8.577795482273e-3 2.949780736317e-2 4.860786316608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020392126896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958041398376e-1 5.086158479957e-1 4.467804142965e-1 7.694957435180e-1 4.669431211825e-1 5.017058995444e-1 1.742663695667e-1 4.912444001493e-1 4.737118313812e-2 3.626350529208e-2 4.530067755100e-3 2.945972535110e-2 4.791170926933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006119959467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826392389080e-1 5.140481361905e-1 4.437207363964e-1 7.735892592687e-1 4.531033056819e-1 5.007420252320e-1 1.719259422306e-1 5.003095891245e-1 4.666430101781e-2 3.444919492664e-2 1.604781750047e-3 3.563815726250e-2 4.768529147730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000100396661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793236644069e-1 5.166313408361e-1 4.474372380555e-1 7.533823183345e-1 4.541824681455e-1 4.989177020997e-1 1.823201667615e-1 4.999013816752e-1 4.668331323497e-2 3.516974519968e-2 2.784817887353e-3 3.585516842571e-2 4.751107159870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993018209538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781733071038e-1 5.192388639212e-1 4.464839436063e-1 7.519371581445e-1 4.442100996470e-1 5.080490886131e-1 1.789389414611e-1 5.003916327895e-1 4.908148172055e-2 3.379063052863e-2 2.472842613917e-3 3.413075094721e-2 4.611946844135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985497919077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903099564299e-1 5.862913981917e-1 3.856442901151e-1 5.871339317844e-1 3.963434609210e-1 5.466595752050e-1 2.912692711840e-1 5.191166265243e-1 5.006337889385e-2 6.223527592833e-2 6.057173469495e-2 5.517644565085e-2 5.468257355351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980988419738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952583737774e-1 5.852044688715e-1 3.945937171265e-1 5.835818930429e-1 3.904632743522e-1 5.436954900152e-1 2.883098581273e-1 5.202192385317e-1 5.068863627260e-2 5.782336394225e-2 6.274353685726e-2 5.656739436698e-2 5.183917445436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014191381153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933360314432e-1 5.107618326172e-1 4.762729394284e-1 7.586621532612e-1 4.468398712740e-1 4.661214779092e-1 1.831097470964e-1 5.181688134984e-1 4.583471060274e-2 2.522251958894e-2 5.854399016016e-3 3.524460578332e-2 4.876227963384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996696764316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805647501475e-1 5.172044194286e-1 4.478905115837e-1 7.562064707360e-1 4.479344741453e-1 5.029675299163e-1 1.775686202483e-1 5.026116912704e-1 4.779242706835e-2 3.312020402395e-2 2.463518045614e-3 3.368860890933e-2 4.668353879297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997286395701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789031806611e-1 5.187569698941e-1 4.413338544491e-1 7.566688095529e-1 4.441924488676e-1 5.080321376947e-1 1.763140186739e-1 5.091362808233e-1 4.717463152926e-2 3.293662557213e-2 2.014317653284e-3 3.340155015594e-2 4.842157017357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011693150160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921739104716e-1 5.105994811574e-1 4.433867933637e-1 7.533745981994e-1 4.754652107408e-1 5.105459129030e-1 1.849019749469e-1 4.802144977222e-1 4.763200916591e-2 3.322582952559e-2 5.774981712503e-3 2.757595742718e-2 4.682199282398e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994935089263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803405590440e-1 5.177384632576e-1 4.499434406324e-1 7.552759967858e-1 4.411924455544e-1 5.063767593985e-1 1.761786619903e-1 5.036494272039e-1 4.840725106892e-2 3.346107323833e-2 2.592258039432e-3 3.332146753650e-2 4.645728551263e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994306570087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835918732979e-1 5.168679636611e-1 4.419791951355e-1 7.506688846822e-1 4.565523597521e-1 5.015058685850e-1 1.796201037708e-1 5.003285033401e-1 4.546321478565e-2 3.292011100132e-2 3.691131862578e-3 3.252193335611e-2 4.859542685678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976274009049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941267800232e-1 5.864775603509e-1 4.303715683619e-1 5.479657706674e-1 3.865031344916e-1 4.969751024034e-1 2.967818520213e-1 5.598097075054e-1 5.008065780094e-2 4.355729357255e-2 7.238675920053e-2 6.454152118598e-2 4.669630146444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018116266372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921527958987e-1 5.126201202577e-1 4.665170884171e-1 7.568852982783e-1 4.696878325542e-1 4.958710109505e-1 1.830969286860e-1 4.797558361373e-1 4.743817585024e-2 3.222328736033e-2 7.139458927382e-3 2.779627046360e-2 4.693216259053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998657345490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775628042450e-1 5.194693316286e-1 4.464178038635e-1 7.586164264083e-1 4.453408930279e-1 5.046888710960e-1 1.760223237951e-1 5.063547604724e-1 4.771249024428e-2 3.410960113180e-2 2.261596270734e-3 3.258603082359e-2 4.751441248238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002017613582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820798778634e-1 5.151898161685e-1 4.544167276687e-1 7.603635736736e-1 4.428734834124e-1 4.988567030211e-1 1.809411079245e-1 5.029269835197e-1 4.761513055118e-2 3.392364024448e-2 3.455470350264e-3 3.317712276787e-2 4.619797641595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995272645522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790592952617e-1 5.176093417714e-1 4.431523534039e-1 7.539563809893e-1 4.542716326543e-1 5.049775202469e-1 1.802833229987e-1 4.966454238140e-1 4.728429556742e-2 3.513117338025e-2 3.284697150747e-3 3.274150443825e-2 4.687570384544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020393290044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962654668665e-1 5.070944454087e-1 4.636047323698e-1 7.716434418648e-1 4.515309419934e-1 5.024640433625e-1 1.766164938213e-1 4.879242762177e-1 4.962600229017e-2 3.345591565478e-2 5.360684685343e-3 2.898044689388e-2 4.582639861524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002115847863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835620837348e-1 5.157549741666e-1 4.534161650045e-1 7.636540586639e-1 4.414726751034e-1 5.060807789190e-1 1.711131767644e-1 5.012096286777e-1 4.948238242530e-2 3.666507346574e-2 1.679387273015e-3 3.256114745231e-2 4.546431621224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997468413501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772375594732e-1 5.188808813924e-1 4.500324903274e-1 7.561750860497e-1 4.487657052805e-1 4.978498813909e-1 1.777696701796e-1 5.056127010970e-1 4.657609258416e-2 3.478922126724e-2 3.086062023595e-3 3.298678449891e-2 4.770627793617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016500142113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930391817626e-1 5.102853402422e-1 4.471569031416e-1 7.587290341683e-1 4.792382651974e-1 5.074311582044e-1 1.823250993178e-1 4.768486023335e-1 4.773387667806e-2 3.388163954210e-2 5.787098306843e-3 2.697190104997e-2 4.707204216772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999206124102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818301116208e-1 5.168585869190e-1 4.454629961085e-1 7.639968172123e-1 4.504527005464e-1 5.012887390437e-1 1.730789141904e-1 5.027600467108e-1 4.673358553781e-2 3.344685235030e-2 1.829450328265e-3 3.342881682489e-2 4.803850670899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997836137514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837304049807e-1 5.149904558962e-1 4.440249758744e-1 7.644151772002e-1 4.525955101624e-1 5.019672819531e-1 1.725836593094e-1 5.014303976710e-1 4.661555233136e-2 3.292527895036e-2 2.320407662618e-3 3.290328740785e-2 4.733374811478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997908537659e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811757819156e-1 5.167432182998e-1 4.478835033036e-1 7.540771315263e-1 4.430015582516e-1 5.026711954068e-1 1.803552276574e-1 5.082550619964e-1 4.740380356630e-2 3.157651659840e-2 3.082751498385e-3 3.454994861532e-2 4.713283902325e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988144293919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935846356277e-1 5.853554420635e-1 3.968483733010e-1 5.937879268125e-1 3.836274369506e-1 5.410687629871e-1 2.882005718893e-1 5.230047009122e-1 5.145748295050e-2 5.905084870889e-2 5.794930298407e-2 6.011708472202e-2 5.409172400935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975311198879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947767046079e-1 5.860123443939e-1 3.797736360610e-1 5.801159190054e-1 4.011053322254e-1 5.508219204540e-1 2.838828875103e-1 5.219374215228e-1 4.842415131071e-2 6.095896467096e-2 6.391346863283e-2 5.088357107423e-2 5.270487740970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014282621685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921937480931e-1 5.101953821638e-1 4.623758784869e-1 7.684587549814e-1 4.487722705519e-1 4.795702745767e-1 1.756311911777e-1 5.163379247616e-1 4.639975551352e-2 2.637022418820e-2 4.142960098499e-3 3.438663868252e-2 4.944761840951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996325085923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765352847018e-1 5.191023057583e-1 4.519014375983e-1 7.522019231639e-1 4.424722509314e-1 4.986600050172e-1 1.806301815052e-1 5.081748316266e-1 4.740026325981e-2 3.478107908540e-2 2.875955387710e-3 3.462557669923e-2 4.696399118814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022073400909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989431973297e-1 5.068057852831e-1 4.634166292738e-1 7.645603729756e-1 4.564586260333e-1 4.788383066631e-1 1.775338810113e-1 5.117778974741e-1 4.622167079713e-2 2.652705546768e-2 3.942103044063e-3 3.710550701752e-2 4.994236853832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016302987403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961219423552e-1 5.086910421828e-1 4.424528404681e-1 7.649244290119e-1 4.688858318886e-1 5.110743931594e-1 1.769348688821e-1 4.847697145615e-1 4.883279222596e-2 3.356517680913e-2 3.648421409134e-3 2.930481783260e-2 4.709671661667e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997417079284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790120407844e-1 5.176149841304e-1 4.499051879679e-1 7.616578303299e-1 4.400768166108e-1 5.048194441102e-1 1.762084020901e-1 5.042883297761e-1 4.845471931339e-2 3.427655823778e-2 2.197125148434e-3 3.282895794256e-2 4.607668284220e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997704532605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784999675669e-1 5.181750024163e-1 4.414003433921e-1 7.628802757260e-1 4.480520064593e-1 5.045389629151e-1 1.723658638871e-1 5.078055716336e-1 4.682419377386e-2 3.467959316647e-2 1.687085905314e-3 3.267002777121e-2 4.812563799149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984678095696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.863896528162e-1 5.870013975320e-1 3.977159303216e-1 5.870528533709e-1 3.843097352593e-1 5.380866743064e-1 2.970560093790e-1 5.218756155789e-1 5.157342739266e-2 6.017451647255e-2 5.974868710160e-2 5.960187620611e-2 5.409171995906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014114922118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956825243039e-1 5.083753832832e-1 4.513688404584e-1 7.540138839211e-1 4.671288277057e-1 5.026772308740e-1 1.846684015111e-1 4.874654144525e-1 4.751868144058e-2 3.297101903173e-2 5.306023518084e-3 2.938947479567e-2 4.754921682194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992681672711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769715120446e-1 5.196436677144e-1 4.431067532438e-1 7.538739882770e-1 4.444824250381e-1 5.078380418942e-1 1.783155959823e-1 5.052038610092e-1 4.804919559269e-2 3.330369910716e-2 2.515111865899e-3 3.265308835921e-2 4.672473258279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993086139698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765337489495e-1 5.189487378898e-1 4.501399567008e-1 7.534303796175e-1 4.360019841969e-1 5.019752784618e-1 1.805053165215e-1 5.121947297748e-1 4.787479087070e-2 3.250892143055e-2 2.683610401383e-3 3.340528495418e-2 4.688339992907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017436067787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968448539478e-1 5.077517564814e-1 4.457382546022e-1 7.550144127064e-1 4.791449603351e-1 5.075161296100e-1 1.867862600907e-1 4.772249485688e-1 4.736326980641e-2 3.365437169044e-2 6.596971026397e-3 2.679301407867e-2 4.700686484296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977155159613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884030098859e-1 5.873884967565e-1 3.826326087512e-1 5.720450875015e-1 4.047383397159e-1 5.489939650637e-1 2.954372175663e-1 5.177423227128e-1 4.875438486614e-2 6.118445004093e-2 6.561466049731e-2 5.223308524903e-2 5.198753100545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015174622809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927265037533e-1 5.106226271519e-1 4.641773298045e-1 7.601108368176e-1 4.469704278627e-1 4.812781959175e-1 1.790277875093e-1 5.182260629007e-1 4.643666238883e-2 2.634039078717e-2 4.830825255257e-3 3.551969774213e-2 4.890727491809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997103577581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797868482623e-1 5.181742271310e-1 4.425754116083e-1 7.564511057500e-1 4.427142052442e-1 5.071136856388e-1 1.789673086777e-1 5.050228360723e-1 4.819558574067e-2 3.320651207016e-2 2.904896224288e-3 3.486219326961e-2 4.712876189150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993919621942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791541703451e-1 5.182951139008e-1 4.440591075184e-1 7.591740220879e-1 4.484440261003e-1 5.069893000447e-1 1.730422744810e-1 5.034418573100e-1 4.740982511601e-2 3.232159115107e-2 2.003059011519e-3 3.243063390454e-2 4.715464097051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000019384455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816337534979e-1 5.166428004553e-1 4.505873258330e-1 7.556400201867e-1 4.478598083417e-1 4.988609134520e-1 1.804375955066e-1 5.047666489290e-1 4.664614939863e-2 3.232156674184e-2 3.315676901101e-3 3.356425938750e-2 4.774286582389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999195984070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829305025660e-1 5.155219286881e-1 4.548146120553e-1 7.548416772678e-1 4.440754923755e-1 4.944612217910e-1 1.805005257532e-1 5.067051081937e-1 4.714056809248e-2 3.208441242469e-2 3.955780395797e-3 3.514045897749e-2 4.702369548899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017544877271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992577598237e-1 5.058734537784e-1 4.882816606381e-1 7.444163144293e-1 4.502458725929e-1 4.557387847191e-1 1.960509221904e-1 5.163912274593e-1 4.479796042667e-2 2.438657652131e-2 8.239018881829e-3 3.610986969698e-2 4.775545611339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992173785342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796466175728e-1 5.182110723405e-1 4.405842630264e-1 7.508428441964e-1 4.487409894366e-1 5.035542111358e-1 1.787880676193e-1 5.068526223405e-1 4.594706774815e-2 3.269503204056e-2 2.691447773779e-3 3.449758249793e-2 4.912196761388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995494141325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813664577277e-1 5.172006767261e-1 4.501403091820e-1 7.605396424539e-1 4.436401920171e-1 5.023181020694e-1 1.724297582631e-1 5.061770601752e-1 4.760248208311e-2 3.180519103945e-2 2.269160996306e-3 3.304066948916e-2 4.696443910257e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997802309640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835438335121e-1 5.149395389133e-1 4.550169597902e-1 7.553113217163e-1 4.483123407384e-1 4.962471242491e-1 1.805544935861e-1 5.006164767693e-1 4.736673360646e-2 3.132060390079e-2 4.105727865346e-3 3.429059464584e-2 4.617656034714e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996893009665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835282214008e-1 5.156896855128e-1 4.487734524226e-1 7.548552175743e-1 4.479364022813e-1 4.990881582258e-1 1.799212264465e-1 5.051509223505e-1 4.673866588009e-2 3.078112913068e-2 4.062010318824e-3 3.323059530246e-2 4.713732281869e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998740582548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216220352100e0 3.996888398480e-1 1.178293289453e0 1.140205129066e0 1.871250480057e0 1.397380530500e-1 7.520344289690e-2 -6.966985245385e-2 5.339048676328e-3 1.668310153965e-2 1.254566277589e-2 9.587325859676e-3 3.655709679463e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993033124251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215738330914e0 3.997598641835e-1 1.696523588800e0 1.130043108504e0 1.352925452599e0 -1.489089002029e-2 7.474306909850e-2 9.065783761308e-2 4.056933192674e-3 1.119941908567e-2 1.264897348696e-2 1.477244397722e-2 4.854992816684e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982501233274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199866340320e0 4.093424845098e-1 1.697844474136e0 1.126837267559e0 1.340773676311e0 -1.241206530419e-2 7.631738402364e-2 9.615142274623e-2 3.904390381750e-3 1.141009780179e-2 1.283545602632e-2 1.502996258918e-2 4.600342173989e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993405570377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208104227992e0 4.043978599827e-1 1.164709792129e0 1.140582564643e0 1.875160382044e0 1.444892072304e-1 7.696312693401e-2 -6.893570883533e-2 5.060697639922e-3 1.729301697370e-2 1.243563732551e-2 9.778159411389e-3 3.366606906885e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995046861896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225898486803e0 3.947091243495e-1 1.694672150731e0 1.135717082039e0 1.348472085878e0 -1.453074615729e-2 7.546316172364e-2 8.761856634211e-2 3.954314530543e-3 1.111534725847e-2 1.251848296790e-2 1.471241565068e-2 4.726389778808e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987592293508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206316525637e0 4.049304764219e-1 1.689826863942e0 1.129759582539e0 1.348382915005e0 -1.068523065534e-2 7.600990716768e-2 9.508648272925e-2 4.179051863475e-3 1.127491182976e-2 1.286330956115e-2 1.481971620962e-2 4.827781257111e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997659349468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231263536424e0 3.921702589982e-1 1.171746712209e0 1.144625736968e0 1.867418440546e0 1.385465128074e-1 7.314452531021e-2 -6.804618554513e-2 5.091160217634e-3 1.611097575521e-2 1.270968568031e-2 9.017243928536e-3 3.860746168666e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992845654895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217504033050e0 4.010738602347e-1 1.661545187685e0 1.125433466486e0 1.391454980795e0 -5.748938578879e-3 7.604098406004e-2 7.774701352968e-2 3.768246210704e-3 1.142052871032e-2 1.249634710563e-2 1.534941160880e-2 4.760533998979e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952895105709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.162080549089e0 4.299461065507e-1 1.125123982089e0 1.112809302200e0 1.842232465687e0 1.881903964879e-1 8.718804574604e-2 -4.615738581124e-2 5.339903100153e-3 1.736558596258e-2 1.505550349096e-2 9.537186090386e-3 4.183465027050e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985002397176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205548943555e0 4.070426794592e-1 1.666994457376e0 1.130020791226e0 1.364117696049e0 -4.446456620668e-3 7.855365393020e-2 8.872838867062e-2 4.077519853551e-3 1.136512693951e-2 1.248399928702e-2 1.546849850447e-2 5.047098945609e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980590300346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204263732914e0 4.079136942955e-1 1.675461627583e0 1.121534282682e0 1.367213358320e0 -6.546171671799e-3 7.666396137874e-2 8.657397826034e-2 3.871270437607e-3 1.139718296979e-2 1.260047518876e-2 1.506646294542e-2 4.576445042150e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982487523162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202740007044e0 4.077229649864e-1 1.706647911279e0 1.115133022311e0 1.335309997765e0 -1.254468175399e-2 7.812350900594e-2 1.009463728139e-1 4.158965352391e-3 1.121710414422e-2 1.309969494771e-2 1.501018191940e-2 4.922473347780e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968076453174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183854223441e0 4.192228263391e-1 1.670835345362e0 1.118695656588e0 1.344877385768e0 -1.746177035604e-3 8.023701384760e-2 1.033416052228e-1 4.087689120935e-3 1.164772882457e-2 1.313031958754e-2 1.519677244736e-2 4.696063660929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965217006725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175410412500e0 4.231677788060e-1 1.675126115169e0 1.114986925939e0 1.337353936928e0 1.981198993192e-4 8.073435809605e-2 1.090308729950e-1 4.066753435822e-3 1.155427602247e-2 1.367994203022e-2 1.515387940752e-2 4.753635496847e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002862331411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234825652681e0 3.901224439889e-1 1.693790559492e0 1.149170881631e0 1.356728854678e0 -1.752689218737e-2 7.030783920935e-2 7.924757614379e-2 3.886318328280e-3 1.096969125518e-2 1.217394279039e-2 1.440905656470e-2 4.756406835817e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978416290587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199278234607e0 4.094257184186e-1 1.153004338458e0 1.127307075779e0 1.853759887911e0 1.609924698965e-1 8.034616704980e-2 -5.487717510857e-2 5.287287956983e-3 1.690950873094e-2 1.363066550119e-2 9.219582789850e-3 4.132528597179e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983702487900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208014979808e0 4.046357561194e-1 1.168380998267e0 1.130638483420e0 1.852800151532e0 1.543883101382e-1 7.645130879578e-2 -6.000222315057e-2 5.311444713526e-3 1.649641932915e-2 1.332261611517e-2 9.223069760568e-3 4.041173051595e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963284332037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171469663601e0 4.249476533622e-1 1.667990280572e0 1.127380890502e0 1.326311374786e0 3.390194165697e-3 8.090837419787e-2 1.112842424735e-1 4.251472467963e-3 1.162917315112e-2 1.371220629058e-2 1.516258951830e-2 4.846216948456e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.568539696611e-3" y3="-8.762553927124e-3" z3="4.291238183167e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190778888995e0" y3="6.991359659310e-1" z3="-1.378240410550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153985147425e0" y3="2.146134190274e0" z3="-3.909727151459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.460476290408e-2" y3="2.896266205498e0" z3="5.295468273752e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514174032543e0" y3="1.676678981452e-3" z3="3.732154149820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268010435461e0" y3="6.813468914689e-1" z3="-2.665177453917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277258079423e0" y3="2.198542193046e0" z3="-2.127540973509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516238554121e0" y3="2.874012856628e0" z3="9.672428456895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951119757959e0" y3="2.184604847794e-2" z3="9.435622027543e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710016622785e0" y3="7.251756792165e-1" z3="-5.407585483257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688074181155e0" y3="2.148266106378e0" z3="-5.965194369933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912550500396e0" y3="2.897515233741e0" z3="-2.399619110094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379032926542e0" y3="-9.101611505272e-3" z3="-2.816023371537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183688009658e0" y3="6.940802440083e-1" z3="-1.397954871911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218631904003e0" y3="2.148270633563e0" z3="-3.677206095583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403793635442e0" y3="2.878087706350e0" z3="5.180895129789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882340218769e0" y3="-1.189463333755e-2" z3="1.582827278391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653365879561e0" y3="6.875383180012e-1" z3="-1.937411757443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663255005545e0" y3="2.193445143305e0" z3="-6.315133833166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867672869771e0" y3="2.858285379674e0" z3="3.927671190279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230679495526e1" y3="-2.528195232276e-3" z3="2.418777541635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106920535708e1" y3="7.066458525246e-1" z3="2.506961151729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106890613266e1" y3="2.145224065466e0" z3="3.634456836615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227807680196e1" y3="2.868657680708e0" z3="3.700521177674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471885329673e1" y3="2.103277192071e-2" z3="-6.667517744719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351742907794e1" y3="6.998844583620e-1" z3="9.184745392029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346902913815e1" y3="2.154144249349e0" z3="-8.901026311766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474182804053e1" y3="2.908089392271e0" z3="-1.794704223083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724203340581e1" y3="-2.479557017320e-2" z3="-3.928374127508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593458694570e1" y3="7.430258254958e-1" z3="-4.418920167209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599265810951e1" y3="2.173654296444e0" z3="-1.851163736598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719259351595e1" y3="2.841485070468e0" z3="-1.097430543639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969227267146e1" y3="2.963771604364e-2" z3="-4.022964446312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846632106149e1" y3="7.442488652750e-1" z3="-1.977758628354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842501551080e1" y3="2.121865508700e0" z3="-1.988652487552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965948801431e1" y3="2.886837498240e0" z3="-3.279886810223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.578030074370e-2" y3="4.245493963042e0" z3="2.977300298150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234451524396e0" y3="4.955445503338e0" z3="3.474812137625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228337760713e0" y3="6.380587019487e0" z3="5.334347843053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211315011427e-3" y3="7.092234329997e0" z3="5.715764549187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495291927241e0" y3="4.274029645858e0" z3="3.311084033272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255293536496e0" y3="4.977011959985e0" z3="4.365596354270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244830522287e0" y3="6.374798736814e0" z3="5.343719972007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476492050307e0" y3="7.112096988378e0" z3="4.101751874318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936512779237e0" y3="4.286169112022e0" z3="1.924520585403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718369634578e0" y3="4.977790492952e0" z3="3.678901200464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728626600554e0" y3="6.400846212544e0" z3="3.423789107456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926149480689e0" y3="7.069765401011e0" z3="1.013428916723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387814443129e0" y3="4.239532346722e0" z3="2.886695416382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150180428315e0" y3="4.961476888751e0" z3="2.692848324135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163002726066e0" y3="6.383011992186e0" z3="2.051192172229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388293503003e0" y3="7.051721898943e0" z3="1.139147166043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846525242404e0" y3="4.258738259354e0" z3="5.642340730384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613308602828e0" y3="4.957086888407e0" z3="4.716879853027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608154784224e0" y3="6.363790924499e0" z3="3.422949848012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849527993117e0" y3="7.053398359383e0" z3="2.901307690606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229781013925e1" y3="4.261348601661e0" z3="5.145388897894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107540566254e1" y3="4.973584757899e0" z3="6.286754013318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105794885909e1" y3="6.393954912918e0" z3="5.053411765777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230501094343e1" y3="7.120567445354e0" z3="4.188491265816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475347100025e1" y3="4.309987749116e0" z3="2.145713015496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354484330870e1" y3="4.987445534310e0" z3="4.429544420822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354308549013e1" y3="6.399518094919e0" z3="4.986400149391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477344334914e1" y3="7.099625026755e0" z3="3.939143992817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722064062176e1" y3="4.273134551860e0" z3="4.046261407644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598530049684e1" y3="4.991140529519e0" z3="1.772269328738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597816912905e1" y3="6.389183691577e0" z3="2.619037241659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718939345315e1" y3="7.134229037370e0" z3="-2.135252619585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967992505268e1" y3="4.273511782802e0" z3="1.235364915298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843737576472e1" y3="4.939103083045e0" z3="1.479922181246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848577552878e1" y3="6.388631956681e0" z3="1.743958940418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968961932419e1" y3="7.107228773043e0" z3="3.991737888711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.300653818269e-2" y3="8.492513667768e0" z3="4.206297259277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221639262798e0" y3="9.223558830033e0" z3="3.960707792989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224981458650e0" y3="1.065776180054e1" z3="2.692296121462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.128351376576e-2" y3="1.138004398360e1" z3="5.334507324015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455824004964e0" y3="8.477729249439e0" z3="2.145956822152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201449344253e0" y3="9.168194391319e0" z3="2.261315715051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216029447794e0" y3="1.063934971321e1" z3="-2.168272786654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489546314036e0" y3="1.136071216421e1" z3="-4.601999170799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897474618446e0" y3="8.452019010290e0" z3="-3.671715275793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630160381202e0" y3="9.201082318265e0" z3="-2.598377658928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686193906098e0" y3="1.065572521147e1" z3="-7.100304300104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914593968739e0" y3="1.134119833748e1" z3="4.846242924653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415492951454e0" y3="8.466247018182e0" z3="-2.464159201557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156984092533e0" y3="9.225581772698e0" z3="-4.338675303811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151653971734e0" y3="1.064879323784e1" z3="-6.841689923879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361052645814e0" y3="1.131899632167e1" z3="1.044902636622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839901022570e0" y3="8.448107914830e0" z3="-1.565033858480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621536695704e0" y3="9.221628287119e0" z3="1.171297032140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612640245869e0" y3="1.059514660574e1" z3="6.700962744998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858109139828e0" y3="1.131384533874e1" z3="9.960013256544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232527720683e1" y3="8.455318200500e0" z3="6.189645434738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111605435068e1" y3="9.189064423423e0" z3="-3.001991659494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108422777051e1" y3="1.064343291436e1" z3="-6.788549679926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228764443386e1" y3="1.134690979602e1" z3="1.308149270022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479843260762e1" y3="8.500221231286e0" z3="1.577763282146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356598522791e1" y3="9.127788596600e0" z3="-2.200480649674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354734609314e1" y3="1.068323515658e1" z3="-2.921668753160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478106146610e1" y3="1.138143615365e1" z3="-6.882072022988e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721791916743e1" y3="8.561845155394e0" z3="2.483969041451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598922284556e1" y3="9.241206082503e0" z3="1.498720882406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599466828441e1" y3="1.066867121586e1" z3="5.895188577011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723017037745e1" y3="1.134428187641e1" z3="1.582972330692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966740089403e1" y3="8.514856310813e0" z3="4.163283759968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072035171e1" y3="9.233646285099e0" z3="3.500971786681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843305648310e1" y3="1.065983717448e1" z3="3.343401312616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967615105717e1" y3="1.136814123877e1" z3="3.175092600189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.548997389805e-3" y3="1.276167274133e1" z3="-1.450545642590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202733353817e0" y3="1.350427968585e1" z3="1.691916260751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225807187707e0" y3="1.491358758726e1" z3="1.088292654294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.171040291053e-2" y3="1.565116552947e1" z3="-2.712179951131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493992462068e0" y3="1.275634455379e1" z3="1.784254053397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251892350311e0" y3="1.345721568922e1" z3="-2.940883568467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272481512459e0" y3="1.493511416659e1" z3="-3.277291258848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486025225490e0" y3="1.563409259076e1" z3="1.058425056956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913038141194e0" y3="1.275313840448e1" z3="2.179132843117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691095310106e0" y3="1.346997989793e1" z3="1.605809777051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681980167400e0" y3="1.490753464370e1" z3="2.228401586984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912689854427e0" y3="1.560545387583e1" z3="3.239418031236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371868619946e0" y3="1.274054092199e1" z3="2.699281297276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147496605239e0" y3="1.345681226651e1" z3="3.082047207147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150578683256e0" y3="1.487608922345e1" z3="3.257530260772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378925978326e0" y3="1.555274681924e1" z3="2.386518895837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847771199412e0" y3="1.272420128180e1" z3="1.974349724017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600431298512e0" y3="1.344380256282e1" z3="2.545316826441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582870149328e0" y3="1.484898388859e1" z3="2.008532593647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807048062300e0" y3="1.558457037283e1" z3="-1.402693037455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229534136487e1" y3="1.274033152107e1" z3="2.229453233580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106639312595e1" y3="1.341624600014e1" z3="2.032437601447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109131441304e1" y3="1.483898057009e1" z3="-9.515904867197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233205783372e1" y3="1.556988581306e1" z3="7.231603666940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473298324364e1" y3="1.278148580657e1" z3="1.454934485505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352973680212e1" y3="1.346967463912e1" z3="2.359342402378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352398218591e1" y3="1.490608679830e1" z3="2.219027475512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477224413894e1" y3="1.563823366415e1" z3="2.965768038770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726187271347e1" y3="1.278485412560e1" z3="-5.351353383486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597143294048e1" y3="1.353350807234e1" z3="-2.790636011232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599713344939e1" y3="1.494971967826e1" z3="3.166532919312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721887036011e1" y3="1.563163348121e1" z3="3.961293434410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968520681952e1" y3="1.279300162547e1" z3="2.960029712870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847956738886e1" y3="1.351327880809e1" z3="2.718196953022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846288605748e1" y3="1.491029836465e1" z3="3.543805733379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969147179579e1" y3="1.562110780450e1" z3="3.170630817233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.005901546871e-3" y3="1.711180606016e1" z3="-4.008185519385e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234259431729e0" y3="1.778215113968e1" z3="3.491373072405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221152027401e0" y3="1.919465814692e1" z3="3.348790566095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.775696851062e-2" y3="1.988670924162e1" z3="2.397389872813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471625959455e0" y3="1.703489824070e1" z3="2.838313102881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266166772244e0" y3="1.778181274296e1" z3="2.270421876166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261340822714e0" y3="1.916794210763e1" z3="2.910003132001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502529251863e0" y3="1.987937470041e1" z3="2.721549937451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900515359129e0" y3="1.701004568045e1" z3="3.254812392020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703733991581e0" y3="1.773834677075e1" z3="3.904883236177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715830061130e0" y3="1.916830616506e1" z3="3.263457344662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943829625127e0" y3="1.988426595601e1" z3="2.008167350467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399375576518e0" y3="1.698469010714e1" z3="-7.384738163217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119407495534e0" y3="1.773466199062e1" z3="-2.370849497127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161266356252e0" y3="1.918126197853e1" z3="1.752402949723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382066195588e0" y3="1.985843120406e1" z3="1.249779629723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846788260315e0" y3="1.703758468416e1" z3="7.705170184988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638715429880e0" y3="1.773923849282e1" z3="1.178095899712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628698701200e0" y3="1.913709265489e1" z3="1.502563928307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858846544519e0" y3="1.983852286555e1" z3="2.008993578877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229589303846e1" y3="1.699527827947e1" z3="-2.180517571888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105779430381e1" y3="1.772550407817e1" z3="4.903663293438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108131106100e1" y3="1.912754425106e1" z3="1.677034767101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231380202468e1" y3="1.985478874842e1" z3="1.698948539412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479298182724e1" y3="1.703513547384e1" z3="2.241236044034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358080427210e1" y3="1.774869042847e1" z3="-1.487337458697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354368286169e1" y3="1.918702014142e1" z3="7.879331855933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475493366807e1" y3="1.988331741305e1" z3="2.920582233110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722429722503e1" y3="1.705082513366e1" z3="4.273499961731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599935551581e1" y3="1.775297623415e1" z3="3.023712631010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600316008239e1" y3="1.916754992684e1" z3="9.577069870107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721445127022e1" y3="1.984466118666e1" z3="2.653121945946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968458284321e1" y3="1.706100100850e1" z3="3.937871886195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845011357667e1" y3="1.776877489132e1" z3="4.249127693209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844273995650e1" y3="1.917584645754e1" z3="2.588127933489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966965597473e1" y3="1.989825322792e1" z3="2.050215290435e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.338523694908e-1" y3="1.654817553056e1" z3="-1.400078642586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.683357318410e0" y3="1.731743069835e1" z3="-1.296554772266e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300095923558e1" y3="1.736448465530e1" z3="-1.436814186613e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355762837569e0" y3="1.418087132116e1" z3="-1.566871706339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042797230887e1" y3="1.515459839302e1" z3="-1.382060858824e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663958224009e1" y3="1.323625056358e1" z3="-1.292676087569e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.141057722377e0" y3="9.745885954610e0" z3="-1.353809809532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905670921508e0" y3="8.813109230355e0" z3="-1.598110322781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355888590166e1" y3="9.858564552057e0" z3="-1.470207951850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.096392071728e0" y3="8.697108743663e0" z3="-1.553706513534e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044624048418e1" y3="8.681129839053e0" z3="-1.483946130862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789280232955e1" y3="6.800187864084e0" z3="-1.252170727080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774322819875e0" y3="2.642724303364e0" z3="-1.600607536235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.542408779841e0" y3="2.651829479430e0" z3="-1.537321144722e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394202373766e1" y3="2.620870038658e0" z3="-1.392805193188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277478428539e0" y3="1.465455914437e0" z3="-1.480653670176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778329644060e0" y3="1.520611613667e0" z3="-1.369074541321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656871259277e1" y3="2.578037729233e-1" z3="-1.647881128880e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,-.0088,.0043;-1.1908,.6991,-.1378;-1.154,2.1461,-.391;.0346,2.8963,.0053;2.5142,.0017,.0373;1.268,.6813,-.2665;1.2773,2.1985,-.2128;2.5162,2.874,.0967;4.9511,.0218,.0094;3.71,.7252,-.0541;3.6881,2.1483,-.0597;4.9126,2.8975,-.24;7.379,-.0091,-.0282;6.1837,.6941,-.1398;6.2186,2.1483,-.3677;7.4038,2.8781,.0518;9.8823,-.0119,.1583;8.6534,.6875,-.1937;8.6633,2.1934,-.0632;9.8677,2.8583,.3928;12.3068,-.0025,.2419;11.0692,.7066,.2507;11.0689,2.1452,.3634;12.2781,2.8687,.3701;14.7189,.021,-.0667;13.5174,.6999,.0918;13.469,2.1541,-.089;14.7418,2.9081,-.1795;17.242,-.0248,-.3928;15.9346,.743,-.4419;15.9927,2.1737,-.1851;17.1926,2.8415,-.1097;19.6923,.0296,-.0402;18.4663,.7442,-.1978;18.425,2.1219,-.1989;19.6595,2.8868,-.328;.0158,4.2455,.2977;-1.2345,4.9554,.3475;-1.2283,6.3806,.5334;.0012,7.0922,.5716;2.4953,4.274,.3311;1.2553,4.977,.4366;1.2448,6.3748,.5344;2.4765,7.1121,.4102;4.9365,4.2862,.1925;3.7184,4.9778,.3679;3.7286,6.4008,.3424;4.9261,7.0698,.1013;7.3878,4.2395,.2887;6.1502,4.9615,.2693;6.163,6.383,.2051;7.3883,7.0517,.1139;9.8465,4.2587,.5642;8.6133,4.9571,.4717;8.6082,6.3638,.3423;9.8495,7.0534,.2901;12.2978,4.2613,.5145;11.0754,4.9736,.6287;11.0579,6.394,.5053;12.305,7.1206,.4188;14.7535,4.31,.2146;13.5448,4.9874,.443;13.5431,6.3995,.4986;14.7734,7.0996,.3939;17.2206,4.2731,.0405;15.9853,4.9911,.1772;15.9782,6.3892,.2619;17.1894,7.1342,-.0214;19.6799,4.2735,.1235;18.4374,4.9391,.148;18.4858,6.3886,.0174;19.6896,7.1072,.3992;-.023,8.4925,.4206;-1.2216,9.2236,.3961;-1.225,10.6578,.2692;-.0213,11.38,.0533;2.4558,8.4777,.2146;1.2014,9.1682,.0226;1.216,10.6393,-.2168;2.4895,11.3607,-.046;4.8975,8.452,-.3672;3.6302,9.2011,-.2598;3.6862,10.6557,-.071;4.9146,11.3412,.0485;7.4155,8.4662,-.2464;6.157,9.2256,-.4339;6.1517,10.6488,-.0684;7.3611,11.319,.1045;9.8399,8.4481,-.1565;8.6215,9.2216,.0117;8.6126,10.5951,.067;9.8581,11.3138,.0996;12.3253,8.4553,.0619;11.1161,9.1891,-.3002;11.0842,10.6434,-.0679;12.2876,11.3469,.0131;14.7984,8.5002,.1578;13.566,9.1278,-.22;13.5473,10.6832,-.2922;14.7811,11.3814,-.0069;17.2179,8.5618,.2484;15.9892,9.2412,.1499;15.9947,10.6687,.059;17.2302,11.3443,.1583;19.6674,8.5149,.4163;18.4307,9.2336,.3501;18.4331,10.6598,.3343;19.6762,11.3681,.3175;-.0085,12.7617,-.0145;-1.2027,13.5043,.1692;-1.2258,14.9136,.1088;-.0217,15.6512,-.2712;2.494,12.7563,.0178;1.2519,13.4572,-.2941;1.2725,14.9351,-.3277;2.486,15.6341,.1058;4.913,12.7531,.2179;3.6911,13.47,.1606;3.682,14.9075,.2228;4.9127,15.6055,.3239;7.3719,12.7405,.2699;6.1475,13.4568,.3082;6.1506,14.8761,.3258;7.3789,15.5527,.2387;9.8478,12.7242,.1974;8.6004,13.4438,.2545;8.5829,14.849,.2009;9.807,15.5846,-.1403;12.2953,12.7403,.2229;11.0664,13.4162,.2032;11.0913,14.839,-.0952;12.3321,15.5699,.0723;14.733,12.7815,.1455;13.5297,13.4697,.2359;13.524,14.9061,.2219;14.7722,15.6382,.2966;17.2619,12.7849,-.0535;15.9714,13.5335,-.0279;15.9971,14.9497,.3167;17.2189,15.6316,.3961;19.6852,12.793,.296;18.4796,13.5133,.2718;18.4629,14.9103,.3544;19.6915,15.6211,.3171;-.001,17.1118,-.0401;-1.2343,17.7822,.3491;-1.2212,19.1947,.3349;.0178,19.8867,.2397;2.4716,17.0349,.2838;1.2662,17.7818,.227;1.2613,19.1679,.291;2.5025,19.8794,.2722;4.9005,17.01,.3255;3.7037,17.7383,.3905;3.7158,19.1683,.3263;4.9438,19.8843,.2008;7.3994,16.9847,-.0738;6.1194,17.7347,-.0024;6.1613,19.1813,.1752;7.3821,19.8584,.125;9.8468,17.0376,.0771;8.6387,17.7392,.1178;8.6287,19.1371,.1503;9.8588,19.8385,.2009;12.2959,16.9953,-.2181;11.0578,17.7255,.049;11.0813,19.1275,.1677;12.3138,19.8548,.1699;14.793,17.0351,.2241;13.5808,17.7487,-.1487;13.5437,19.187,.0788;14.7549,19.8833,.0292;17.2243,17.0508,.4273;15.9994,17.753,.3024;16.0032,19.1675,.0958;17.2145,19.8447,.0265;19.6846,17.061,.3938;18.4501,17.7688,.4249;18.4427,19.1758,.2588;19.6697,19.8983,.205;-.1339,16.5482,-1.4001;6.6834,17.3174,-1.2966;13.001,17.3645,-1.4368;1.3558,14.1809,-1.5669;10.428,15.1546,-1.3821;16.6396,13.2363,-1.2927;1.1411,9.7459,-1.3538;6.9057,8.8131,-1.5981;13.5589,9.8586,-1.4702;4.0964,8.6971,-1.5537;10.4462,8.6811,-1.4839;17.8928,6.8002,-1.2522;-1.7743,2.6427,-1.6006;5.5424,2.6518,-1.5373;13.942,2.6209,-1.3928;1.2775,1.4655,-1.4807;8.7783,1.5206,-1.3691;16.5687,.2578,-1.6479;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="189">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.568539696611e-3" y3="-8.762553927124e-3" z3="4.291238183167e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190778888995e0" y3="6.991359659310e-1" z3="-1.378240410550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153985147425e0" y3="2.146134190274e0" z3="-3.909727151459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.460476290408e-2" y3="2.896266205498e0" z3="5.295468273752e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514174032543e0" y3="1.676678981452e-3" z3="3.732154149820e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268010435461e0" y3="6.813468914689e-1" z3="-2.665177453917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277258079423e0" y3="2.198542193046e0" z3="-2.127540973509e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516238554121e0" y3="2.874012856628e0" z3="9.672428456895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951119757959e0" y3="2.184604847794e-2" z3="9.435622027543e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710016622785e0" y3="7.251756792165e-1" z3="-5.407585483257e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688074181155e0" y3="2.148266106378e0" z3="-5.965194369933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912550500396e0" y3="2.897515233741e0" z3="-2.399619110094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379032926542e0" y3="-9.101611505272e-3" z3="-2.816023371537e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183688009658e0" y3="6.940802440083e-1" z3="-1.397954871911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218631904003e0" y3="2.148270633563e0" z3="-3.677206095583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403793635442e0" y3="2.878087706350e0" z3="5.180895129789e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882340218769e0" y3="-1.189463333755e-2" z3="1.582827278391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653365879561e0" y3="6.875383180012e-1" z3="-1.937411757443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663255005545e0" y3="2.193445143305e0" z3="-6.315133833166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867672869771e0" y3="2.858285379674e0" z3="3.927671190279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230679495526e1" y3="-2.528195232276e-3" z3="2.418777541635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106920535708e1" y3="7.066458525246e-1" z3="2.506961151729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106890613266e1" y3="2.145224065466e0" z3="3.634456836615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227807680196e1" y3="2.868657680708e0" z3="3.700521177674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471885329673e1" y3="2.103277192071e-2" z3="-6.667517744719e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351742907794e1" y3="6.998844583620e-1" z3="9.184745392029e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346902913815e1" y3="2.154144249349e0" z3="-8.901026311766e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474182804053e1" y3="2.908089392271e0" z3="-1.794704223083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724203340581e1" y3="-2.479557017320e-2" z3="-3.928374127508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593458694570e1" y3="7.430258254958e-1" z3="-4.418920167209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599265810951e1" y3="2.173654296444e0" z3="-1.851163736598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719259351595e1" y3="2.841485070468e0" z3="-1.097430543639e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969227267146e1" y3="2.963771604364e-2" z3="-4.022964446312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846632106149e1" y3="7.442488652750e-1" z3="-1.977758628354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842501551080e1" y3="2.121865508700e0" z3="-1.988652487552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965948801431e1" y3="2.886837498240e0" z3="-3.279886810223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.578030074370e-2" y3="4.245493963042e0" z3="2.977300298150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234451524396e0" y3="4.955445503338e0" z3="3.474812137625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228337760713e0" y3="6.380587019487e0" z3="5.334347843053e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211315011427e-3" y3="7.092234329997e0" z3="5.715764549187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495291927241e0" y3="4.274029645858e0" z3="3.311084033272e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255293536496e0" y3="4.977011959985e0" z3="4.365596354270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244830522287e0" y3="6.374798736814e0" z3="5.343719972007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476492050307e0" y3="7.112096988378e0" z3="4.101751874318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936512779237e0" y3="4.286169112022e0" z3="1.924520585403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718369634578e0" y3="4.977790492952e0" z3="3.678901200464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728626600554e0" y3="6.400846212544e0" z3="3.423789107456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926149480689e0" y3="7.069765401011e0" z3="1.013428916723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387814443129e0" y3="4.239532346722e0" z3="2.886695416382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150180428315e0" y3="4.961476888751e0" z3="2.692848324135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163002726066e0" y3="6.383011992186e0" z3="2.051192172229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388293503003e0" y3="7.051721898943e0" z3="1.139147166043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846525242404e0" y3="4.258738259354e0" z3="5.642340730384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613308602828e0" y3="4.957086888407e0" z3="4.716879853027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608154784224e0" y3="6.363790924499e0" z3="3.422949848012e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849527993117e0" y3="7.053398359383e0" z3="2.901307690606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229781013925e1" y3="4.261348601661e0" z3="5.145388897894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107540566254e1" y3="4.973584757899e0" z3="6.286754013318e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105794885909e1" y3="6.393954912918e0" z3="5.053411765777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230501094343e1" y3="7.120567445354e0" z3="4.188491265816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475347100025e1" y3="4.309987749116e0" z3="2.145713015496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354484330870e1" y3="4.987445534310e0" z3="4.429544420822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354308549013e1" y3="6.399518094919e0" z3="4.986400149391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477344334914e1" y3="7.099625026755e0" z3="3.939143992817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722064062176e1" y3="4.273134551860e0" z3="4.046261407644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598530049684e1" y3="4.991140529519e0" z3="1.772269328738e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597816912905e1" y3="6.389183691577e0" z3="2.619037241659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718939345315e1" y3="7.134229037370e0" z3="-2.135252619585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967992505268e1" y3="4.273511782802e0" z3="1.235364915298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843737576472e1" y3="4.939103083045e0" z3="1.479922181246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848577552878e1" y3="6.388631956681e0" z3="1.743958940418e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968961932419e1" y3="7.107228773043e0" z3="3.991737888711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.300653818269e-2" y3="8.492513667768e0" z3="4.206297259277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221639262798e0" y3="9.223558830033e0" z3="3.960707792989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224981458650e0" y3="1.065776180054e1" z3="2.692296121462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.128351376576e-2" y3="1.138004398360e1" z3="5.334507324015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455824004964e0" y3="8.477729249439e0" z3="2.145956822152e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201449344253e0" y3="9.168194391319e0" z3="2.261315715051e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216029447794e0" y3="1.063934971321e1" z3="-2.168272786654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489546314036e0" y3="1.136071216421e1" z3="-4.601999170799e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897474618446e0" y3="8.452019010290e0" z3="-3.671715275793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630160381202e0" y3="9.201082318265e0" z3="-2.598377658928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686193906098e0" y3="1.065572521147e1" z3="-7.100304300104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914593968739e0" y3="1.134119833748e1" z3="4.846242924653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415492951454e0" y3="8.466247018182e0" z3="-2.464159201557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156984092533e0" y3="9.225581772698e0" z3="-4.338675303811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151653971734e0" y3="1.064879323784e1" z3="-6.841689923879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361052645814e0" y3="1.131899632167e1" z3="1.044902636622e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839901022570e0" y3="8.448107914830e0" z3="-1.565033858480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621536695704e0" y3="9.221628287119e0" z3="1.171297032140e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612640245869e0" y3="1.059514660574e1" z3="6.700962744998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858109139828e0" y3="1.131384533874e1" z3="9.960013256544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232527720683e1" y3="8.455318200500e0" z3="6.189645434738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111605435068e1" y3="9.189064423423e0" z3="-3.001991659494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108422777051e1" y3="1.064343291436e1" z3="-6.788549679926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228764443386e1" y3="1.134690979602e1" z3="1.308149270022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479843260762e1" y3="8.500221231286e0" z3="1.577763282146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356598522791e1" y3="9.127788596600e0" z3="-2.200480649674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354734609314e1" y3="1.068323515658e1" z3="-2.921668753160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478106146610e1" y3="1.138143615365e1" z3="-6.882072022988e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721791916743e1" y3="8.561845155394e0" z3="2.483969041451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598922284556e1" y3="9.241206082503e0" z3="1.498720882406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599466828441e1" y3="1.066867121586e1" z3="5.895188577011e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723017037745e1" y3="1.134428187641e1" z3="1.582972330692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966740089403e1" y3="8.514856310813e0" z3="4.163283759968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072035171e1" y3="9.233646285099e0" z3="3.500971786681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843305648310e1" y3="1.065983717448e1" z3="3.343401312616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967615105717e1" y3="1.136814123877e1" z3="3.175092600189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.548997389805e-3" y3="1.276167274133e1" z3="-1.450545642590e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202733353817e0" y3="1.350427968585e1" z3="1.691916260751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225807187707e0" y3="1.491358758726e1" z3="1.088292654294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.171040291053e-2" y3="1.565116552947e1" z3="-2.712179951131e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493992462068e0" y3="1.275634455379e1" z3="1.784254053397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251892350311e0" y3="1.345721568922e1" z3="-2.940883568467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272481512459e0" y3="1.493511416659e1" z3="-3.277291258848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486025225490e0" y3="1.563409259076e1" z3="1.058425056956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913038141194e0" y3="1.275313840448e1" z3="2.179132843117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691095310106e0" y3="1.346997989793e1" z3="1.605809777051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681980167400e0" y3="1.490753464370e1" z3="2.228401586984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912689854427e0" y3="1.560545387583e1" z3="3.239418031236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371868619946e0" y3="1.274054092199e1" z3="2.699281297276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147496605239e0" y3="1.345681226651e1" z3="3.082047207147e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150578683256e0" y3="1.487608922345e1" z3="3.257530260772e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378925978326e0" y3="1.555274681924e1" z3="2.386518895837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847771199412e0" y3="1.272420128180e1" z3="1.974349724017e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600431298512e0" y3="1.344380256282e1" z3="2.545316826441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582870149328e0" y3="1.484898388859e1" z3="2.008532593647e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807048062300e0" y3="1.558457037283e1" z3="-1.402693037455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229534136487e1" y3="1.274033152107e1" z3="2.229453233580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106639312595e1" y3="1.341624600014e1" z3="2.032437601447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109131441304e1" y3="1.483898057009e1" z3="-9.515904867197e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233205783372e1" y3="1.556988581306e1" z3="7.231603666940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473298324364e1" y3="1.278148580657e1" z3="1.454934485505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352973680212e1" y3="1.346967463912e1" z3="2.359342402378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352398218591e1" y3="1.490608679830e1" z3="2.219027475512e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477224413894e1" y3="1.563823366415e1" z3="2.965768038770e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726187271347e1" y3="1.278485412560e1" z3="-5.351353383486e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597143294048e1" y3="1.353350807234e1" z3="-2.790636011232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599713344939e1" y3="1.494971967826e1" z3="3.166532919312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721887036011e1" y3="1.563163348121e1" z3="3.961293434410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968520681952e1" y3="1.279300162547e1" z3="2.960029712870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847956738886e1" y3="1.351327880809e1" z3="2.718196953022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846288605748e1" y3="1.491029836465e1" z3="3.543805733379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969147179579e1" y3="1.562110780450e1" z3="3.170630817233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.005901546871e-3" y3="1.711180606016e1" z3="-4.008185519385e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234259431729e0" y3="1.778215113968e1" z3="3.491373072405e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221152027401e0" y3="1.919465814692e1" z3="3.348790566095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.775696851062e-2" y3="1.988670924162e1" z3="2.397389872813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471625959455e0" y3="1.703489824070e1" z3="2.838313102881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266166772244e0" y3="1.778181274296e1" z3="2.270421876166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261340822714e0" y3="1.916794210763e1" z3="2.910003132001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502529251863e0" y3="1.987937470041e1" z3="2.721549937451e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900515359129e0" y3="1.701004568045e1" z3="3.254812392020e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703733991581e0" y3="1.773834677075e1" z3="3.904883236177e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715830061130e0" y3="1.916830616506e1" z3="3.263457344662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943829625127e0" y3="1.988426595601e1" z3="2.008167350467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399375576518e0" y3="1.698469010714e1" z3="-7.384738163217e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119407495534e0" y3="1.773466199062e1" z3="-2.370849497127e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161266356252e0" y3="1.918126197853e1" z3="1.752402949723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382066195588e0" y3="1.985843120406e1" z3="1.249779629723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846788260315e0" y3="1.703758468416e1" z3="7.705170184988e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638715429880e0" y3="1.773923849282e1" z3="1.178095899712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628698701200e0" y3="1.913709265489e1" z3="1.502563928307e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858846544519e0" y3="1.983852286555e1" z3="2.008993578877e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229589303846e1" y3="1.699527827947e1" z3="-2.180517571888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105779430381e1" y3="1.772550407817e1" z3="4.903663293438e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108131106100e1" y3="1.912754425106e1" z3="1.677034767101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231380202468e1" y3="1.985478874842e1" z3="1.698948539412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479298182724e1" y3="1.703513547384e1" z3="2.241236044034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358080427210e1" y3="1.774869042847e1" z3="-1.487337458697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354368286169e1" y3="1.918702014142e1" z3="7.879331855933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475493366807e1" y3="1.988331741305e1" z3="2.920582233110e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722429722503e1" y3="1.705082513366e1" z3="4.273499961731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599935551581e1" y3="1.775297623415e1" z3="3.023712631010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600316008239e1" y3="1.916754992684e1" z3="9.577069870107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721445127022e1" y3="1.984466118666e1" z3="2.653121945946e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968458284321e1" y3="1.706100100850e1" z3="3.937871886195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845011357667e1" y3="1.776877489132e1" z3="4.249127693209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844273995650e1" y3="1.917584645754e1" z3="2.588127933489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966965597473e1" y3="1.989825322792e1" z3="2.050215290435e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.338523694908e-1" y3="1.654817553056e1" z3="-1.400078642586e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.683357318410e0" y3="1.731743069835e1" z3="-1.296554772266e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300095923558e1" y3="1.736448465530e1" z3="-1.436814186613e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355762837569e0" y3="1.418087132116e1" z3="-1.566871706339e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042797230887e1" y3="1.515459839302e1" z3="-1.382060858824e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663958224009e1" y3="1.323625056358e1" z3="-1.292676087569e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.141057722377e0" y3="9.745885954610e0" z3="-1.353809809532e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905670921508e0" y3="8.813109230355e0" z3="-1.598110322781e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355888590166e1" y3="9.858564552057e0" z3="-1.470207951850e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.096392071728e0" y3="8.697108743663e0" z3="-1.553706513534e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044624048418e1" y3="8.681129839053e0" z3="-1.483946130862e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789280232955e1" y3="6.800187864084e0" z3="-1.252170727080e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774322819875e0" y3="2.642724303364e0" z3="-1.600607536235e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.542408779841e0" y3="2.651829479430e0" z3="-1.537321144722e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394202373766e1" y3="2.620870038658e0" z3="-1.392805193188e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277478428539e0" y3="1.465455914437e0" z3="-1.480653670176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778329644060e0" y3="1.520611613667e0" z3="-1.369074541321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656871259277e1" y3="2.578037729233e-1" z3="-1.647881128880e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,-.0088,.0043;-1.1908,.6991,-.1378;-1.154,2.1461,-.391;.0346,2.8963,.0053;2.5142,.0017,.0373;1.268,.6813,-.2665;1.2773,2.1985,-.2128;2.5162,2.874,.0967;4.9511,.0218,.0094;3.71,.7252,-.0541;3.6881,2.1483,-.0597;4.9126,2.8975,-.24;7.379,-.0091,-.0282;6.1837,.6941,-.1398;6.2186,2.1483,-.3677;7.4038,2.8781,.0518;9.8823,-.0119,.1583;8.6534,.6875,-.1937;8.6633,2.1934,-.0632;9.8677,2.8583,.3928;12.3068,-.0025,.2419;11.0692,.7066,.2507;11.0689,2.1452,.3634;12.2781,2.8687,.3701;14.7189,.021,-.0667;13.5174,.6999,.0918;13.469,2.1541,-.089;14.7418,2.9081,-.1795;17.242,-.0248,-.3928;15.9346,.743,-.4419;15.9927,2.1737,-.1851;17.1926,2.8415,-.1097;19.6923,.0296,-.0402;18.4663,.7442,-.1978;18.425,2.1219,-.1989;19.6595,2.8868,-.328;.0158,4.2455,.2977;-1.2345,4.9554,.3475;-1.2283,6.3806,.5334;.0012,7.0922,.5716;2.4953,4.274,.3311;1.2553,4.977,.4366;1.2448,6.3748,.5344;2.4765,7.1121,.4102;4.9365,4.2862,.1925;3.7184,4.9778,.3679;3.7286,6.4008,.3424;4.9261,7.0698,.1013;7.3878,4.2395,.2887;6.1502,4.9615,.2693;6.163,6.383,.2051;7.3883,7.0517,.1139;9.8465,4.2587,.5642;8.6133,4.9571,.4717;8.6082,6.3638,.3423;9.8495,7.0534,.2901;12.2978,4.2613,.5145;11.0754,4.9736,.6287;11.0579,6.394,.5053;12.305,7.1206,.4188;14.7535,4.31,.2146;13.5448,4.9874,.443;13.5431,6.3995,.4986;14.7734,7.0996,.3939;17.2206,4.2731,.0405;15.9853,4.9911,.1772;15.9782,6.3892,.2619;17.1894,7.1342,-.0214;19.6799,4.2735,.1235;18.4374,4.9391,.148;18.4858,6.3886,.0174;19.6896,7.1072,.3992;-.023,8.4925,.4206;-1.2216,9.2236,.3961;-1.225,10.6578,.2692;-.0213,11.38,.0533;2.4558,8.4777,.2146;1.2014,9.1682,.0226;1.216,10.6393,-.2168;2.4895,11.3607,-.046;4.8975,8.452,-.3672;3.6302,9.2011,-.2598;3.6862,10.6557,-.071;4.9146,11.3412,.0485;7.4155,8.4662,-.2464;6.157,9.2256,-.4339;6.1517,10.6488,-.0684;7.3611,11.319,.1045;9.8399,8.4481,-.1565;8.6215,9.2216,.0117;8.6126,10.5951,.067;9.8581,11.3138,.0996;12.3253,8.4553,.0619;11.1161,9.1891,-.3002;11.0842,10.6434,-.0679;12.2876,11.3469,.0131;14.7984,8.5002,.1578;13.566,9.1278,-.22;13.5473,10.6832,-.2922;14.7811,11.3814,-.0069;17.2179,8.5618,.2484;15.9892,9.2412,.1499;15.9947,10.6687,.059;17.2302,11.3443,.1583;19.6674,8.5149,.4163;18.4307,9.2336,.3501;18.4331,10.6598,.3343;19.6762,11.3681,.3175;-.0085,12.7617,-.0145;-1.2027,13.5043,.1692;-1.2258,14.9136,.1088;-.0217,15.6512,-.2712;2.494,12.7563,.0178;1.2519,13.4572,-.2941;1.2725,14.9351,-.3277;2.486,15.6341,.1058;4.913,12.7531,.2179;3.6911,13.47,.1606;3.682,14.9075,.2228;4.9127,15.6055,.3239;7.3719,12.7405,.2699;6.1475,13.4568,.3082;6.1506,14.8761,.3258;7.3789,15.5527,.2387;9.8478,12.7242,.1974;8.6004,13.4438,.2545;8.5829,14.849,.2009;9.807,15.5846,-.1403;12.2953,12.7403,.2229;11.0664,13.4162,.2032;11.0913,14.839,-.0952;12.3321,15.5699,.0723;14.733,12.7815,.1455;13.5297,13.4697,.2359;13.524,14.9061,.2219;14.7722,15.6382,.2966;17.2619,12.7849,-.0535;15.9714,13.5335,-.0279;15.9971,14.9497,.3167;17.2189,15.6316,.3961;19.6852,12.793,.296;18.4796,13.5133,.2718;18.4629,14.9103,.3544;19.6915,15.6211,.3171;-.001,17.1118,-.0401;-1.2343,17.7822,.3491;-1.2212,19.1947,.3349;.0178,19.8867,.2397;2.4716,17.0349,.2838;1.2662,17.7818,.227;1.2613,19.1679,.291;2.5025,19.8794,.2722;4.9005,17.01,.3255;3.7037,17.7383,.3905;3.7158,19.1683,.3263;4.9438,19.8843,.2008;7.3994,16.9847,-.0738;6.1194,17.7347,-.0024;6.1613,19.1813,.1752;7.3821,19.8584,.125;9.8468,17.0376,.0771;8.6387,17.7392,.1178;8.6287,19.1371,.1503;9.8588,19.8385,.2009;12.2959,16.9953,-.2181;11.0578,17.7255,.049;11.0813,19.1275,.1677;12.3138,19.8548,.1699;14.793,17.0351,.2241;13.5808,17.7487,-.1487;13.5437,19.187,.0788;14.7549,19.8833,.0292;17.2243,17.0508,.4273;15.9994,17.753,.3024;16.0032,19.1675,.0958;17.2145,19.8447,.0265;19.6846,17.061,.3938;18.4501,17.7688,.4249;18.4427,19.1758,.2588;19.6697,19.8983,.205;-.1339,16.5482,-1.4001;6.6834,17.3174,-1.2966;13.001,17.3645,-1.4368;1.3558,14.1809,-1.5669;10.428,15.1546,-1.3821;16.6396,13.2363,-1.2927;1.1411,9.7459,-1.3538;6.9057,8.8131,-1.5981;13.5589,9.8586,-1.4702;4.0964,8.6971,-1.5537;10.4462,8.6811,-1.4839;17.8928,6.8002,-1.2522;-1.7743,2.6427,-1.6006;5.5424,2.6518,-1.5373;13.942,2.6209,-1.3928;1.2775,1.4655,-1.4807;8.7783,1.5206,-1.3691;16.5687,.2578,-1.6479;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6471155</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6203964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0358562</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7185464</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6236183</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-3.9974781</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6418203</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6249011</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283984</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6413528</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6303736</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0253162</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6399154</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6351268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274383</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6397130</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6363349</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0282953</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6397173</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6373565</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284882</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6396604</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6379623</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285315</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6396872</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6388173</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285005</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.639058</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">9.391834562576e-5 4.548639608981e-3 2.253187954900e-3 -1.637780266543e-2 -7.139870018082e-3 -4.975258714414e-3 1.814318565919e-3 1.123067189214e-2 4.188321266736e-3 7.914785652081e-3 -2.981900775593e-2 -2.387113938132e-3 4.177760532687e-2 -1.150232432739e-2 9.235895779723e-3 -7.542226422375e-4 1.037678576303e-2 -2.632744326515e-3 -4.333914930170e-2 1.493595473990e-2 -4.393249667509e-3 7.620425251118e-3 -1.843296492675e-2 -2.897966557078e-3 3.988656099020e-2 2.029142569771e-2 1.587655793294e-2 -1.682335428272e-2 -9.472616074597e-3 -1.992423785932e-4 2.560651227886e-2 8.058838572014e-3 -1.429614775116e-2 -3.019370821707e-3 1.641770047575e-2 -9.691492785984e-3 -1.855332729425e-2 2.426742151138e-3 -4.939047459536e-3 -3.328020294632e-3 -2.179606167686e-2 2.525938861758e-2 -4.329611724116e-3 -4.460478971160e-3 1.773339422074e-2 4.565021915366e-3 -7.307485298434e-3 1.135590315337e-2 -2.626489892737e-2 -3.231735995245e-3 
-9.058917156539e-3 -1.740261395646e-3 -9.084814277175e-3 7.427641647225e-3 -8.050823229040e-3 -1.369079982956e-2 1.639429546580e-2 -6.269475373174e-3 -1.502688938534e-3 -7.237056507489e-4 -2.770464629850e-2 -6.496361743756e-4 2.171064419870e-2 -7.549056248554e-3 1.422815921303e-2 6.039333900131e-3 -2.261264696418e-2 -7.928133057693e-3 -6.971354351719e-3 1.513384936797e-2 -3.466379214563e-2 3.036394975684e-3 -1.253288724734e-2 6.847889252509e-3 2.162429727256e-3 1.559603476278e-2 1.617304300540e-2 -1.028365554093e-2 2.415023960891e-2 1.607913446814e-2 -1.121716202903e-2 -3.786437826851e-2 2.304925252882e-2 7.957725966139e-3 -4.512490066029e-2 1.365287868149e-2 -2.153657167928e-3 2.484127405750e-3 7.235645571704e-3 -1.111498328963e-2 1.043301962501e-2 -1.939842187284e-2 -3.206544781491e-2 -1.212235192111e-2 1.624866881817e-2 -2.639587143619e-2 3.032631449521e-2 -5.939236522332e-3 -2.498120808096e-3 -4.807621879294e-3 -6.011791448176e-3 -4.734443794140e-3 1.029276584951e-2 -1.842507529686e-3 3.328880711386e-3 
-1.430862406335e-2 -3.571730703931e-3 3.495752998455e-2 -2.241844723307e-2 -1.356712560674e-2 -3.829919773007e-3 3.913317959664e-2 1.367264823708e-2 -1.451487027024e-2 -7.267517428586e-3 9.801025968932e-3 -6.952838468740e-3 4.630669815965e-3 9.876441635758e-3 -6.007393791812e-3 -4.544585452797e-2 2.036382815941e-2 2.189195110083e-2 4.593078793565e-2 9.159174624081e-3 1.055374705526e-2 -1.194027119504e-2 -1.113477447579e-2 -1.077280188274e-2 1.565352189328e-2 -2.567724183191e-2 -2.961620018688e-3 -6.049354492492e-2 -1.021073401883e-2 -1.791763047006e-2 8.422664210422e-2 -2.130561331311e-2 3.136406836620e-3 -2.043001843127e-2 -6.869844350853e-3 7.156553322252e-3 4.143848929018e-2 2.129418748187e-2 -1.499610544780e-2 -8.036582272685e-3 1.768662411042e-2 -8.046882383930e-3 3.686200398898e-2 -7.204788607473e-3 5.038184607124e-3 1.352530005830e-2 2.310436698741e-2 -6.869863348337e-3 4.309900215791e-4 -2.289921509976e-2 -1.356216853299e-3 1.811234432280e-2 1.561936019121e-2 1.102385932518e-2 -2.179790620467e-2 
2.867914664310e-2 -7.223103301057e-3 4.052170778269e-2 -1.357791974866e-2 7.136956041492e-3 -1.864848689734e-2 2.068144937933e-2 1.223646501597e-3 6.696335575278e-3 1.077679274666e-3 1.020606299413e-2 -1.195579917451e-2 -1.088506312436e-3 5.670699093293e-3 -5.989171419344e-3 2.403739800980e-2 -2.670241446721e-2 9.645363952529e-3 -1.380032551425e-2 8.442542821846e-3 -1.771894106614e-2 -1.476900144489e-2 1.683052207058e-2 2.792988038902e-2 1.211234848669e-2 -1.828539988039e-2 -3.488992917823e-3 -6.467637036494e-3 -1.074779328157e-2 1.302717221091e-2 -4.361043533696e-2 1.993460663387e-3 1.892626383040e-3 -1.949722671296e-2 2.293025397904e-2 1.120467140238e-2 -1.242376024376e-2 5.146708139819e-3 -4.808057262322e-2 3.589169432650e-2 2.369494569497e-2 3.844297444161e-2 -6.410414774472e-4 1.101014733996e-2 -7.561003910872e-2 1.513622165981e-2 -9.722776036358e-3 -2.530724405906e-3 -3.218551240795e-3 -8.361239724290e-3 1.379775431727e-2 -3.928373943080e-2 -2.275148301696e-2 1.614350639095e-2 1.017691087028e-2 
-2.352429725024e-2 -9.155483687631e-3 -1.566125251712e-2 -1.071464462264e-2 -1.776046921912e-3 2.734587557697e-2 2.004472246232e-2 -7.237787417268e-3 3.304800433386e-3 2.566703442140e-2 9.013517127432e-3 -1.916855933103e-2 3.079691490100e-2 7.832303963878e-3 1.732534873475e-2 -2.630978711364e-2 -3.541167047266e-3 -1.152947113119e-2 -1.847688437397e-2 -3.177769867320e-3 2.438098692651e-2 -2.602698082963e-3 9.452166825093e-3 -4.243399661207e-2 -1.055380943470e-2 1.259292210351e-2 9.686428616919e-3 -2.239358192336e-2 -1.686181439116e-2 8.429204232388e-3 -2.228731405263e-2 -3.225948206853e-2 -1.546009716545e-3 -1.685905494407e-3 -2.568325789323e-3 -3.416525023863e-2 4.727789111322e-3 -2.656778578389e-2 2.667087538911e-2 -2.669915379674e-2 3.478903884807e-3 -1.508241969346e-2 2.646258486242e-2 4.733635475730e-2 -9.662278067412e-3 -1.505505692730e-2 5.446227387529e-3 1.612427922434e-4 -2.712508902588e-2 -7.729194862635e-3 1.848613206342e-2 -1.852342891984e-2 3.082897077983e-2 -1.562617082526e-2 5.411225800968e-3 
-1.783209680807e-3 -1.344837269103e-2 4.519438446041e-3 -4.359521142174e-2 1.663682642099e-2 -5.892167800666e-4 1.338544594639e-2 6.971658052289e-3 -4.002199002542e-3 -1.260061612009e-2 -8.322941486202e-3 -4.101474483895e-3 5.923553804652e-2 -5.388549120054e-3 3.574214335591e-3 4.764027455851e-4 -9.014333055359e-3 -7.131258406122e-3 -1.241600114508e-2 3.903284077832e-2 -3.101210730678e-2 -1.539215233612e-2 -1.220270212836e-2 1.668333233091e-3 -3.461406073385e-2 2.936822281214e-2 -8.407498636535e-3 1.612766785597e-2 -1.917199531294e-2 -1.766074112625e-2 -3.291309344464e-2 -1.704162731992e-2 -7.324627809998e-4 2.345170486317e-2 2.334705349212e-2 -2.371572775880e-3 -5.172996052554e-2 1.479094977005e-2 5.952219981393e-3 2.420386072918e-2 4.101844301595e-4 -8.194316951650e-3 -4.992541641950e-2 -2.183002697685e-2 2.215750785984e-2 1.947798717623e-2 3.727941656000e-2 1.199479564120e-2 -3.612510571800e-2 -1.325279130750e-2 6.420442076855e-3 2.192034442294e-2 -7.742937652670e-4 2.830397506229e-2 1.561647799518e-2 
9.819411392501e-3 3.431423286776e-3 -4.218703411685e-2 1.541799493639e-2 -1.809737454907e-3 -1.195149742377e-2 -4.428246160788e-2 -6.854999835630e-3 -1.179894282671e-2 -3.800629611703e-3 3.353803415604e-2 -2.807039974980e-2 3.095579410845e-2 1.300028265812e-2 8.160870088605e-4 -4.380352088398e-2 -8.726632885304e-3 1.125867091162e-2 4.090271958760e-2 1.097854284055e-2 -1.911450704888e-2 3.020443960125e-2 -2.350117572140e-2 -6.279122392810e-3 3.433561632843e-2 -9.113373815000e-4 1.633724472827e-3 -3.085984940618e-2 2.096019218406e-2 1.530095962015e-2 -2.460378012232e-2 -4.099421246288e-3 2.009924602796e-4 1.820735111311e-2 1.055885120089e-2 1.229726736838e-2 -2.824057827984e-2 -1.360657169680e-2 5.533953279614e-3 1.268347302916e-2 3.185398658663e-3 -1.728371831703e-2 -1.909356415658e-5 -2.031761049552e-3 2.274565457046e-2 -2.452226900495e-2 -1.752954908325e-2 2.479274298759e-2 2.370524434598e-2 -4.053318803739e-2 -1.824980597885e-2 -1.621563514993e-2 -7.013105684536e-3 -1.979194604472e-2 -6.725195351001e-3 
4.327535537674e-3 4.734444463824e-2 -9.337444340230e-3 -7.795428797404e-4 2.081583713879e-2 3.607984874346e-3 -9.324652060154e-3 -3.219854770935e-2 -3.982069468136e-2 -9.576057514423e-3 1.979241209766e-3 -4.088163085766e-3 1.057675929877e-2 -7.756152574587e-5 1.104042051692e-2 -1.592920437950e-2 9.193592718244e-3 -1.106850206480e-2 4.388616061517e-2 -2.313250869918e-2 4.833175224072e-3 1.603215823316e-3 2.074814881378e-2 -3.366307083031e-2 3.035985195272e-2 -9.311868664687e-4 -1.304723678014e-2 1.738523659548e-3 -3.177911063832e-2 -1.864950408740e-3 2.079401521910e-2 9.437601893523e-3 2.047514955352e-2 1.873537127893e-2 3.730735730131e-3 5.377106883584e-3 -9.880243661476e-3 -1.093200939787e-2 1.254246731855e-2 -1.125169791503e-2 4.703092366207e-2 -1.422002859430e-2 4.954270912752e-3 3.429026985308e-2 1.514570348130e-2 -2.746085614367e-3 -1.000891699669e-2 -1.143206394561e-3 2.429693686262e-3 1.189742026771e-2 3.820802454875e-2 -8.654926925309e-3 2.885276846661e-2 1.528883769700e-3 2.189588580597e-2 
9.341172490573e-3 1.606937019948e-2 -4.566330206167e-3 -3.125081711564e-3 1.062535558969e-2 -1.099134000193e-2 -1.587933546603e-2 -4.093064346466e-3 1.471979930244e-2 -6.632096591744e-3 -1.561437419075e-2 -1.396879131596e-2 -1.606684316436e-2 1.209017606558e-2 -1.106990662284e-2 1.952993641557e-2 -5.949207415022e-2 -4.382669310123e-3 1.988637902502e-2 -8.358952375182e-3 -1.222585417849e-2 2.971329797490e-2 -1.685869638184e-2 -1.222411637151e-2 -1.672805553302e-3 3.540543417142e-2 -1.056804121075e-2 1.940462996135e-2 -1.750496743924e-2 -1.257123966298e-2 -6.027415225031e-3 3.001584898743e-3 -2.818387380045e-3 -8.643754608425e-3 2.693799679428e-2 -6.098507034669e-3 -2.230504158939e-3 3.084752662943e-2 1.039786293878e-2 -2.403936019071e-2 1.481366845332e-2 2.003760437940e-2 1.209283994396e-3 8.965298750135e-3 -1.259189814544e-2 -3.554342996081e-2 1.581328574172e-2 1.151677189618e-2 2.228116572202e-2 -1.988052206467e-2 2.024936536719e-2 -3.769944710211e-2 6.670927239962e-3 2.129026063716e-2 1.902046326889e-2 
4.968310825013e-2 -2.032894731448e-2 2.693860611705e-2 1.524361701884e-2 1.498966927317e-2 -1.730213165996e-3 2.421432900837e-4 -2.219580438998e-2 -1.270007906677e-3 9.040269143672e-3 1.946402614349e-2 -9.931081947900e-3 -1.060479024644e-2 2.259127163390e-2 -2.164171092802e-3 5.872062671762e-4 6.892536902781e-3 -4.367666912786e-2 2.190660126766e-2 -4.490669772198e-3 2.172902395281e-2 -2.255909307734e-2 -2.104282699631e-2 -2.121619213292e-2 6.202424015647e-3 -4.644513920790e-3 -1.826205172613e-2 -4.191808392688e-3 1.334283202204e-2 1.110686911216e-2 2.726646624024e-2 2.246127077501e-2 1.544898664342e-2 -5.060408478896e-2 5.002755268070e-3 2.356506782168e-2 1.543735736287e-2 4.870628394312e-4 -2.824665283242e-2 -1.305609663659e-2 4.436027761325e-3 2.559977849801e-2 -1.103794620395e-2 1.606959288704e-2 4.392722650403e-3 2.756766632823e-4 2.631221758027e-3 -5.011810027284e-4 -5.682385496608e-3 1.830692195133e-2 -1.567910313016e-2 1.213568625514e-2 -6.249001495375e-3 3.620065510393e-2 1.410625997057e-2 
1.883635825496e-2 -3.666794948049e-3 3.180769407732e-2 -6.212628311056e-2 2.480541995820e-3 -1.291437318245e-2 2.811296331285e-2 -4.024357261696e-3 1.545380710572e-2 -1.525445441763e-2 4.870518481842e-3 -3.628350241153e-2 -5.210499796477e-3 -1.917545543096e-2 1.191647481659e-2 -1.876462764152e-2 -2.134729275508e-2 1.694349514822e-2 -1.622626743206e-2 4.169226191563e-3 1.752168184991e-2 1.950397987920e-2 1.124520393005e-2 7.073250048876e-4 1.519446582383e-2 -1.922274145324e-2 1.303161760136e-3 2.619767699399e-2 -1.289491967820e-2 1.867239618277e-2 2.405330685796e-2 -2.572726690634e-2 -4.529664125470e-3 -2.990750140705e-2 8.586328560626e-3 -6.539533095484e-3 1.665405837880e-2 -1.577825870282e-2 2.900565287850e-3 2.162904208823e-2 2.429119532367e-2 -8.276009475312e-4 1.498497664367e-2 6.855507090730e-3 -1.228420965316e-2 5.512010199464e-3 1.282585659512e-2 -2.124822194474e-2 -1.381046583220e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.574961546635e-2 9.787609373617e-2 3.133180193260e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.422664210422e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.977289497048e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">8.422664210422e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015909109479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953548197960e-1 5.086662147890e-1 4.662732221293e-1 7.495227982673e-1 4.555699736855e-1 4.988172488013e-1 1.901857463599e-1 4.877481351713e-1 4.884017387628e-2 3.132456490301e-2 6.911587229759e-3 3.122563178248e-2 4.546899268744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022530780557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028336695465e-1 5.036084268497e-1 4.685069853450e-1 7.635286687319e-1 4.584394515510e-1 4.724356363655e-1 1.833747912531e-1 5.073631453765e-1 4.621990190893e-2 2.654170892495e-2 5.734312689269e-3 3.505997867743e-2 4.888410333780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989146207701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908200853832e-1 5.852509251683e-1 3.921064714740e-1 5.812115442441e-1 4.016873679459e-1 5.358436539093e-1 3.048714373334e-1 5.086661553139e-1 4.957224536397e-2 6.447385373623e-2 6.170667858188e-2 5.658715834932e-2 5.634863089764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033344646169e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.162383511485e-1 4.987058832596e-1 4.704013791785e-1 7.513666086986e-1 4.930408422920e-1 4.930698955895e-1 1.957779485173e-1 4.556445039369e-1 4.795348443669e-2 2.827678441425e-2 1.252376050598e-2 2.581868707384e-2 4.452651711733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012851000191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951829020248e-1 5.087157992658e-1 4.560930727095e-1 7.557464341121e-1 4.581206209798e-1 5.007823998232e-1 1.901230224476e-1 4.874852294456e-1 4.755357938147e-2 3.027521694731e-2 6.815264855147e-3 2.950979525323e-2 4.644766294520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996869379724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000595340972e-1 5.810673408529e-1 4.047578592979e-1 5.919151826981e-1 3.973392358856e-1 4.865823194880e-1 2.940669711351e-1 5.560582597930e-1 5.624628581325e-2 5.548478482799e-2 6.076372832736e-2 6.287593212869e-2 4.965194537912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983895484356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971069923019e-1 5.836600595071e-1 3.970458925234e-1 5.834894437314e-1 3.885765487232e-1 4.989446900880e-1 2.886505365475e-1 5.637958192228e-1 5.352766283035e-2 5.034576713287e-2 6.440472161698e-2 6.415436190998e-2 5.019298822009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017367371288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906035010123e-1 5.102265303922e-1 4.578073152507e-1 7.583923964220e-1 4.591392970115e-1 4.966947807516e-1 1.926778612881e-1 4.877872427439e-1 4.758172943274e-2 3.153459518817e-2 7.099420458063e-3 3.082705996194e-2 4.699564137498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989249100042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805123286230e-1 5.175377989948e-1 4.568348110225e-1 7.508137103595e-1 4.330457565827e-1 4.959392921043e-1 1.813253151441e-1 5.108732266447e-1 4.707387962636e-2 3.055959395739e-2 3.890671705517e-3 3.421060857198e-2 4.663210670551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998683613096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760930117482e-1 5.202800089882e-1 4.441166976258e-1 7.532202881330e-1 4.533263062380e-1 5.029249901272e-1 1.794881671916e-1 5.015159066354e-1 4.661143596951e-2 3.499543216110e-2 3.441246830697e-3 3.420153125956e-2 4.846859018734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009116156162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953942834219e-1 5.097420035504e-1 4.283649755498e-1 7.480223556473e-1 4.725753021919e-1 5.158641347581e-1 1.881046111089e-1 4.852557483739e-1 4.656483490547e-2 3.479676045198e-2 6.454879467634e-3 2.890777035279e-2 4.906849638237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973621805760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926200753785e-1 5.841449580241e-1 4.082624110837e-1 5.704445791785e-1 3.818657327305e-1 5.383812478285e-1 2.980291670352e-1 5.222882018277e-1 4.947635157078e-2 5.658785395396e-2 6.787884985984e-2 5.308251225065e-2 5.055986503797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019370066800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982890591715e-1 5.061947845417e-1 4.625734901113e-1 7.690806460656e-1 4.517795928668e-1 4.983841171440e-1 1.797270812823e-1 4.917166537289e-1 4.821121879722e-2 3.174666357592e-2 4.366470034608e-3 3.043097350656e-2 4.686931597376e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019975487799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013782310619e-1 5.047598201314e-1 4.675247061060e-1 7.599820419045e-1 4.617649995943e-1 4.731259793099e-1 1.834578932547e-1 5.061291387410e-1 4.536343688039e-2 2.700309556141e-2 5.305560275049e-3 3.558612468246e-2 4.859446029613e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996572837000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928651805776e-1 5.824789552038e-1 3.955877344090e-1 5.928455446487e-1 4.107004023082e-1 5.318326889851e-1 3.045150487987e-1 4.969444975001e-1 5.040462394725e-2 6.349350504446e-2 5.974198500877e-2 5.800843281300e-2 5.715423775501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033226571966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156091774849e-1 4.982770928156e-1 4.679114589764e-1 7.545145218174e-1 4.802446310393e-1 4.952100682303e-1 1.977289051776e-1 4.634713329169e-1 4.770800849363e-2 2.963153921966e-2 1.133410773005e-2 2.554639630857e-2 4.603933175514e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013202637030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952837677149e-1 5.097474895902e-1 4.532803708077e-1 7.556432326868e-1 4.682067602155e-1 5.055984072395e-1 1.849317118623e-1 4.794591445878e-1 4.727656352946e-2 3.283022562183e-2 5.879585658591e-3 2.859399371272e-2 4.647138380258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993079726714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972573419959e-1 5.826872014681e-1 3.902960573186e-1 6.002262040655e-1 3.972186735837e-1 4.957658248995e-1 2.921579616576e-1 5.528666690260e-1 5.810790272372e-2 5.852217445338e-2 5.679665137114e-2 6.084598267619e-2 5.033108147471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979894871322e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961367259771e-1 5.843353462550e-1 4.075350815067e-1 5.655120665927e-1 3.918391649748e-1 4.981609416070e-1 2.965952026326e-1 5.592054495774e-1 5.130266469088e-2 4.688214874811e-2 6.892919939760e-2 6.471129347049e-2 4.874958589118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012925607773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900545357477e-1 5.114891603406e-1 4.622324768163e-1 7.475517096412e-1 4.664899920344e-1 4.971207766227e-1 1.977861044606e-1 4.785476694843e-1 4.772681365577e-2 3.054941320286e-2 8.378555893193e-3 2.927397486966e-2 4.572442500407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997284782647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786615273912e-1 5.184787659087e-1 4.475840798872e-1 7.600235585366e-1 4.445783116535e-1 5.063532112657e-1 1.750809742688e-1 5.024319945637e-1 4.793981806622e-2 3.255726259103e-2 2.127803177525e-3 3.461511431682e-2 4.685236102007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999813806350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824073843063e-1 5.165191978036e-1 4.444363198207e-1 7.556622389422e-1 4.498158830092e-1 5.003271201773e-1 1.788478093975e-1 5.060588963336e-1 4.559373992095e-2 3.344056997135e-2 3.013688053439e-3 3.484582700213e-2 4.884513161157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994618626485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783069232927e-1 5.195886597443e-1 4.381151632375e-1 7.479253945508e-1 4.471148212263e-1 5.058732756626e-1 1.811361358873e-1 5.087515874203e-1 4.561073312422e-2 3.338304254018e-2 2.991898220617e-3 3.563793050107e-2 5.018306107723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015625680836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944401471848e-1 5.097952663732e-1 4.515366230809e-1 7.528886214699e-1 4.881915832100e-1 5.034830411492e-1 1.899694867302e-1 4.651393312344e-1 4.662493234508e-2 3.229702312298e-2 8.347140763969e-3 2.659765534095e-2 4.631482883045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011312545835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976909641364e-1 5.081056200307e-1 4.519169708229e-1 7.381915780692e-1 4.728820455892e-1 5.014351705597e-1 1.958149332790e-1 4.827352098082e-1 4.651479752146e-2 3.410190833866e-2 7.563174726917e-3 2.715763107868e-2 4.720254187458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024436209899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990662342214e-1 5.052159116059e-1 4.658175418628e-1 7.718962810771e-1 4.552842990032e-1 4.781822467286e-1 1.803082607653e-1 5.063941132978e-1 4.653507930913e-2 2.656314214334e-2 5.383492243918e-3 3.476416687109e-2 4.902544076984e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985519644028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938366133994e-1 5.870846980301e-1 3.874507381096e-1 5.596735539278e-1 4.266616358416e-1 5.426336665027e-1 3.006485180985e-1 5.058306053788e-1 4.699277709285e-2 6.388916254455e-2 6.846500659348e-2 4.977595951517e-2 5.257670899349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974498660661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885355684646e-1 5.891846482319e-1 4.015445891062e-1 5.942116106691e-1 3.653569138106e-1 5.411915237826e-1 2.850063439970e-1 5.297159411970e-1 5.239781899991e-2 5.403072130865e-2 5.433539068235e-2 6.598523696604e-2 5.300235344509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982826590727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990204924880e-1 5.801220074610e-1 4.046120820906e-1 5.851651889155e-1 3.993455486378e-1 5.334934850859e-1 2.960707300151e-1 5.074017014351e-1 5.003999667843e-2 5.710714559519e-2 6.438520395242e-2 5.444779316147e-2 5.161521521036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992135870633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.953376445107e-1 5.808479728797e-1 3.985963837277e-1 5.882606827101e-1 4.065982626191e-1 5.313686806732e-1 3.019631939317e-1 5.040582786265e-1 5.028906536187e-2 6.450760387339e-2 6.083378249464e-2 5.466493198082e-2 5.480938724394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033253265921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164638288729e-1 4.968358558713e-1 4.647591252087e-1 7.800871124133e-1 4.636205256330e-1 4.759403418188e-1 1.739312298230e-1 5.016038345877e-1 4.701195103372e-2 2.673017839564e-2 6.003028740268e-3 3.195572080341e-2 4.831053271926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000103601340e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765683499121e-1 5.173922589451e-1 4.483078003153e-1 7.540823560022e-1 4.463266964336e-1 4.965273502393e-1 1.831050825710e-1 5.088843339264e-1 4.632259513650e-2 3.385422892849e-2 2.652472222241e-3 3.784971396870e-2 4.823036273942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994445349396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792969203776e-1 5.174984812648e-1 4.573211258891e-1 7.465831681280e-1 4.372659503696e-1 4.939416530964e-1 1.855743205483e-1 5.107578636337e-1 4.690086613223e-2 3.198697613006e-2 4.383659210248e-3 3.600275897169e-2 4.693160564447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011994764464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929563881272e-1 5.098668793877e-1 4.400360917489e-1 7.558139777203e-1 4.709349875337e-1 5.158437073578e-1 1.850119943579e-1 4.779776531986e-1 4.962679376421e-2 3.504679900910e-2 5.356512076852e-3 2.772624683663e-2 4.579673334457e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009804077766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976989197489e-1 5.079907862815e-1 4.420068580565e-1 7.598732968762e-1 4.628436636876e-1 5.149555978427e-1 1.795658237805e-1 4.825918543072e-1 4.981682445638e-2 3.363493245826e-2 4.731508520651e-3 2.856730953576e-2 4.552670221342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974828860119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909287163286e-1 5.860205600610e-1 4.050669524718e-1 5.740930529363e-1 3.842685793026e-1 5.358784941020e-1 2.976079659614e-1 5.229889108941e-1 5.065761297258e-2 5.664141165541e-2 6.477514198968e-2 5.515766978017e-2 5.074379166321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995783140303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809085990202e-1 5.158457324127e-1 4.619753511415e-1 7.497981441283e-1 4.463515083872e-1 4.918159326840e-1 1.886602664588e-1 4.952338922401e-1 4.802328680389e-2 3.394436922924e-2 5.183030470082e-3 3.272386954940e-2 4.531915777709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997508332007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835100609847e-1 5.149159496912e-1 4.510094788647e-1 7.581875064370e-1 4.552998884840e-1 4.917318680730e-1 1.816239806583e-1 4.985337848454e-1 4.628292834680e-2 3.139959585087e-2 4.649350109928e-3 3.363724841246e-2 4.672669124888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000293546629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801783321103e-1 5.177197367674e-1 4.499773114728e-1 7.602103057215e-1 4.585367661859e-1 4.967832266181e-1 1.759894953536e-1 4.962740850708e-1 4.621044130033e-2 3.397866778662e-2 2.762495556252e-3 3.378410659380e-2 4.788857609180e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996123736554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830458645799e-1 5.166512650877e-1 4.549656475249e-1 7.630969739723e-1 4.443374494312e-1 4.963424571463e-1 1.723520875003e-1 5.013867185538e-1 4.760628739824e-2 3.500626808021e-2 1.930323874053e-3 3.279928393654e-2 4.660310946828e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000890878552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830332681145e-1 5.146228794281e-1 4.523749743960e-1 7.640569761316e-1 4.476112038193e-1 4.923805626383e-1 1.772250164068e-1 5.046809328579e-1 4.588616457669e-2 3.415465731743e-2 3.519168695941e-3 3.362818601806e-2 4.771688815150e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997861683171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874187407996e-1 5.137257780549e-1 4.510964874599e-1 7.646780098571e-1 4.531520675786e-1 5.034448910717e-1 1.684366584795e-1 4.923531770899e-1 4.841690749299e-2 3.499682029703e-2 2.888310500049e-3 3.219077812294e-2 4.506305636727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001023384799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871109172690e-1 5.134194689015e-1 4.486948044375e-1 7.706697410192e-1 4.553326343992e-1 5.040584232151e-1 1.684307956231e-1 4.903820563805e-1 4.836331235092e-2 3.541359334252e-2 2.120726929260e-3 3.175308134508e-2 4.527382958619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991998320364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802198988674e-1 5.169534336525e-1 4.512321218624e-1 7.460901606863e-1 4.466735471317e-1 5.025766623222e-1 1.888925420224e-1 4.942213214689e-1 4.882819455364e-2 3.557167437624e-2 3.679287503300e-3 3.155149848682e-2 4.550797743051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013413514273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928133343431e-1 5.096312013696e-1 4.835553677738e-1 7.413456111222e-1 4.413230325924e-1 4.611998768705e-1 1.998717973733e-1 5.217690291624e-1 4.532929908984e-2 2.452859982995e-2 8.317046795748e-3 3.581111830160e-2 4.791819964867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999554441425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784211507597e-1 5.179948746123e-1 4.456129077065e-1 7.606222793573e-1 4.457223821817e-1 5.024052551672e-1 1.758178240953e-1 5.064701792441e-1 4.726823428949e-2 3.340821744560e-2 2.269458157724e-3 3.596365936917e-2 4.757801903849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992968486250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801787583931e-1 5.187412565458e-1 4.471983825347e-1 7.455483376503e-1 4.474051008138e-1 4.999147362395e-1 1.837961275519e-1 5.057478127967e-1 4.706480454383e-2 3.294331848032e-2 4.160707939271e-3 3.289649101424e-2 4.737265174696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014629556167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985800310819e-1 5.058585845746e-1 4.956894446009e-1 7.349909995068e-1 4.475454931655e-1 4.506259079145e-1 2.045981966575e-1 5.153382059577e-1 4.490388545324e-2 2.432365979809e-2 9.953431679455e-3 3.509315980610e-2 4.712855597089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994551977896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767593528688e-1 5.187025079460e-1 4.499709092254e-1 7.425166988472e-1 4.424460752922e-1 5.038083140339e-1 1.917790450637e-1 5.017051026005e-1 4.843284430405e-2 3.516250406707e-2 4.720771965616e-3 3.273118540417e-2 4.581666627692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991900442971e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758184537432e-1 5.216369901426e-1 4.405744751083e-1 7.493966639693e-1 4.429038854400e-1 5.058680136121e-1 1.786450211678e-1 5.119000768318e-1 4.770381495053e-2 3.283031043763e-2 2.642738644752e-3 3.385656662995e-2 4.812343229324e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998179908814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748905433503e-1 5.205481329332e-1 4.496865444811e-1 7.508753718385e-1 4.387848240957e-1 5.005314739791e-1 1.799815503091e-1 5.136744267493e-1 4.731839976637e-2 3.245427049443e-2 2.676656573390e-3 3.866842242457e-2 4.808929181908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024522912657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061277645524e-1 5.003278819002e-1 4.841446105575e-1 7.673542267335e-1 4.519792750328e-1 4.603175523790e-1 1.842513942597e-1 5.079817319792e-1 4.550886495010e-2 2.556349717632e-2 8.008537218257e-3 3.554599138313e-2 4.741158453481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996135526963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786460585750e-1 5.183176263627e-1 4.489828014105e-1 7.580516389449e-1 4.456795509266e-1 5.002597221857e-1 1.791381595855e-1 5.037843225299e-1 4.685018436698e-2 3.398182094917e-2 2.520232670808e-3 3.251567719129e-2 4.740773126386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995974147970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830768983853e-1 5.163774529537e-1 4.485434633265e-1 7.599078917564e-1 4.494454615761e-1 5.012693170298e-1 1.759429600946e-1 4.991831062760e-1 4.767045415524e-2 3.354961074425e-2 3.125907290482e-3 3.141397290734e-2 4.646765147379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003036395222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843960746336e-1 5.148969660392e-1 4.553345641953e-1 7.523735861037e-1 4.473840285027e-1 4.980983508298e-1 1.792902014480e-1 5.030463415953e-1 4.818032002422e-2 3.292243422964e-2 3.682423176239e-3 3.693129214721e-2 4.649981229692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021816380131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038783560169e-1 5.031040672274e-1 4.940006697313e-1 7.517295665014e-1 4.538756933929e-1 4.522309607789e-1 1.939442816646e-1 5.086258343917e-1 4.472957407919e-2 2.404747849930e-2 9.116608161816e-3 3.529358519907e-2 4.723970448627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995157873984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810965529278e-1 5.167769050597e-1 4.515568209753e-1 7.530877083745e-1 4.451533703305e-1 5.023411253892e-1 1.808119408693e-1 4.997489261066e-1 4.815873833373e-2 3.472017280154e-2 3.501904020846e-3 3.202806114948e-2 4.617564764527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995744670889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834032730686e-1 5.167479480620e-1 4.500769885375e-1 7.639482676147e-1 4.530333213547e-1 4.976477193575e-1 1.699578316958e-1 4.994744280465e-1 4.674449487241e-2 3.278236661750e-2 2.168306477058e-3 3.235580532530e-2 4.740391985995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992997842239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791517739121e-1 5.186968507557e-1 4.510842997102e-1 7.524121573765e-1 4.493441439120e-1 4.951888712524e-1 1.808670846415e-1 5.023237039691e-1 4.736655937969e-2 3.224077557280e-2 3.959769550667e-3 3.374566098818e-2 4.661619121799e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995937204549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806644188406e-1 5.165444296934e-1 4.659546722106e-1 7.458693476164e-1 4.467514266331e-1 4.862500733067e-1 1.918159863590e-1 4.958650626375e-1 4.781320917783e-2 3.383150236956e-2 6.178978056299e-3 3.325360854451e-2 4.514448910392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011435014159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941261074618e-1 5.087147635900e-1 4.790305919963e-1 7.507942038839e-1 4.500158247746e-1 4.625748405063e-1 1.926658371810e-1 5.128979802721e-1 4.500019678185e-2 2.562632005102e-2 7.994324516644e-3 3.417747072770e-2 4.781655241577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996060962634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808898154260e-1 5.172213334885e-1 4.467068657053e-1 7.498516405797e-1 4.531467129437e-1 5.048512118493e-1 1.817899138190e-1 4.966755784057e-1 4.770844034025e-2 3.431202021411e-2 3.946546047760e-3 3.303211854689e-2 4.592876526816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997618171747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811708145540e-1 5.172904331093e-1 4.480435163281e-1 7.686201071375e-1 4.507650823650e-1 5.029562045855e-1 1.695242451888e-1 4.971268570796e-1 4.839380930914e-2 3.368948129612e-2 1.973697235923e-3 3.181079911873e-2 4.625312443942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001442514793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761949258671e-1 5.197562571735e-1 4.542494935967e-1 7.564919006955e-1 4.493706143789e-1 4.921617652282e-1 1.825877829744e-1 5.032813898117e-1 4.617338780487e-2 3.561112168313e-2 3.633907115566e-3 3.403932062576e-2 4.789064783750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003713560369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848631498185e-1 5.145172670094e-1 4.535331683819e-1 7.573887758874e-1 4.546687027215e-1 4.916140233184e-1 1.790951146381e-1 5.013544313983e-1 4.615749806221e-2 3.279022987353e-2 3.899812686583e-3 3.631983340076e-2 4.751155317200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995112951171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775165906024e-1 5.187188813864e-1 4.454003786864e-1 7.505351040261e-1 4.387259762569e-1 5.070543273816e-1 1.819106959020e-1 5.077295824704e-1 4.824234442464e-2 3.407737085537e-2 2.994150960772e-3 3.553303270910e-2 4.667451550838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017004537388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969690166662e-1 5.077812812432e-1 4.391110044162e-1 7.615202552312e-1 4.708386959900e-1 5.130337843488e-1 1.846326574647e-1 4.808010468839e-1 4.839481574343e-2 3.424852910972e-2 5.395700896148e-3 2.704049872100e-2 4.723725067370e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985324122886e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889959340819e-1 5.874104322414e-1 3.878606667248e-1 5.838483389837e-1 3.880806082171e-1 5.495508457103e-1 2.948817390882e-1 5.210720871749e-1 5.199315907691e-2 5.969873061313e-2 6.093322395058e-2 5.725999376642e-2 5.373836325717e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018643919093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940571296286e-1 5.087303902693e-1 4.893040979332e-1 7.439300729416e-1 4.498474962084e-1 4.574076468785e-1 1.995209311252e-1 5.115094418640e-1 4.510603890593e-2 2.416631775417e-2 8.938271929848e-3 3.866838808867e-2 4.745769556570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013719379819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904723430719e-1 5.131495092620e-1 4.701966473201e-1 7.671935271946e-1 4.358426329515e-1 4.753481384908e-1 1.712397005107e-1 5.250242297632e-1 4.697726643541e-2 2.607942037602e-2 3.974867800445e-3 3.865161699064e-2 4.956947965113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977947828007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948365573171e-1 5.863423623956e-1 3.780297823914e-1 5.801611249762e-1 3.957563922855e-1 5.501629658053e-1 2.913683636714e-1 5.215517002738e-1 5.007814072322e-2 6.101511475495e-2 6.389899757194e-2 5.139275947234e-2 5.335356636794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016227261376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954658228881e-1 5.078868840417e-1 4.460301110872e-1 7.575164454629e-1 4.791838913391e-1 5.059389523046e-1 1.901533908157e-1 4.736852921797e-1 4.673270695801e-2 3.383662274551e-2 6.866726898878e-3 2.606245874734e-2 4.686795590699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012159286866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928441580750e-1 5.090468197339e-1 4.622812192838e-1 7.601972019619e-1 4.602147574359e-1 4.959204761358e-1 1.875481096521e-1 4.829701766451e-1 4.826715256900e-2 3.087828861674e-2 7.704420782360e-3 2.870834261608e-2 4.557816335840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995306774894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781882055137e-1 5.189561644245e-1 4.406781361514e-1 7.517133875043e-1 4.536376145940e-1 5.031048352098e-1 1.780249047963e-1 5.058151078657e-1 4.594267801986e-2 3.305130217959e-2 2.934904127133e-3 3.414237811326e-2 4.911715639471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995647639562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802262864567e-1 5.173765105847e-1 4.409932604780e-1 7.531752836037e-1 4.607122673238e-1 5.024165374043e-1 1.796270642900e-1 4.978761396569e-1 4.548736300995e-2 3.330347187835e-2 4.028218361343e-3 3.223624250468e-2 4.818899400948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014633732236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001869177067e-1 5.071081545768e-1 4.608413447931e-1 7.508303648212e-1 4.619756334469e-1 5.091331500143e-1 1.850731696119e-1 4.769999759854e-1 4.973068911056e-2 3.525743406018e-2 5.625691756482e-3 2.711095107923e-2 4.476025527317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039439822158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113668974676e-1 5.038242557553e-1 4.807093640302e-1 7.606568711590e-1 4.991473715105e-1 4.874825880075e-1 1.867810703629e-1 4.491546578179e-1 4.819980468183e-2 2.897399010288e-2 1.306988719190e-2 2.446301549575e-2 4.561004857471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974569358497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971060876245e-1 5.874165306604e-1 4.195549065050e-1 5.486537019763e-1 3.966547518587e-1 5.054312823919e-1 2.891801815831e-1 5.548725861967e-1 4.969440535551e-2 4.257159080143e-2 7.169341598978e-2 6.407864889319e-2 4.766126866079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996820023032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976531733488e-1 5.828084731377e-1 3.761771685230e-1 6.093838742508e-1 4.064459910361e-1 5.109275274768e-1 2.878307671589e-1 5.403374031169e-1 6.117386093270e-2 6.641718402706e-2 5.010722946194e-2 5.754685960105e-2 5.001051096034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023819718265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014077237231e-1 5.057432956599e-1 4.601577837986e-1 7.614674124665e-1 4.549393263262e-1 5.065952198731e-1 1.772755010209e-1 4.915275784780e-1 4.945072613434e-2 3.465810256007e-2 3.185372162629e-3 2.999611776275e-2 4.741555829893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991114146445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014497488261e-1 5.798930572807e-1 4.104742679913e-1 5.934071590224e-1 3.766628593690e-1 5.310023853789e-1 2.973904123174e-1 5.220618644976e-1 5.261920397037e-2 5.442699521670e-2 5.804366264551e-2 6.022157235789e-2 5.346095757160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980437392557e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912714300299e-1 5.868403330976e-1 3.817868434735e-1 5.558499793159e-1 4.250509175237e-1 5.426192074893e-1 3.058350649054e-1 5.064458317666e-1 4.658162064447e-2 6.505589264905e-2 6.830099757942e-2 5.079881844687e-2 5.400045563580e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019726438724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011375856856e-1 5.049170192385e-1 4.612948747673e-1 7.700912210998e-1 4.537650190283e-1 4.801803867198e-1 1.766024495078e-1 5.091989330121e-1 4.635469962481e-2 2.714938112195e-2 4.691346090447e-3 3.522440227751e-2 4.911912055033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994963292287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791232689641e-1 5.170983080518e-1 4.562912874054e-1 7.538303206082e-1 4.412351653756e-1 4.956674844349e-1 1.803208463468e-1 5.065989046083e-1 4.754522531543e-2 3.077366349530e-2 3.461041151935e-3 3.646378575498e-2 4.655399077430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977285169814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894124044393e-1 5.896501759547e-1 3.925163034949e-1 5.531189880759e-1 4.195141104819e-1 5.449273409992e-1 2.949990228972e-1 5.155300898444e-1 4.687263949683e-2 5.954074398178e-2 6.983497516767e-2 4.940275959663e-2 5.196561538406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998769075814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030147237382e-1 5.783084669728e-1 3.962067517012e-1 6.054380442882e-1 3.960222036756e-1 5.336189940052e-1 2.913138793453e-1 5.124254170963e-1 5.217625897656e-2 5.939903278429e-2 5.500178206108e-2 5.927283767127e-2 5.657068349826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019086704373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025033929825e-1 5.033154168327e-1 4.884088248399e-1 7.589419199523e-1 4.517350319975e-1 4.543665302813e-1 1.871409149322e-1 5.122236326425e-1 4.536192948421e-2 2.528436516386e-2 6.874692065554e-3 3.510188104351e-2 4.782817215501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995513906102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.856620656969e-1 5.152427371315e-1 4.526758456682e-1 7.533158429121e-1 4.497252282120e-1 4.945471698461e-1 1.786357817614e-1 5.031209969221e-1 4.665402648957e-2 3.168387334109e-2 3.760738798240e-3 3.354313260637e-2 4.694646671647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973882172940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.870283432981e-1 5.911555759840e-1 4.055246035210e-1 5.569555103964e-1 3.941008703790e-1 5.378465365824e-1 2.981396026478e-1 5.254836366044e-1 4.831489211591e-2 5.691317642905e-2 6.829601221826e-2 5.338282513014e-2 5.074058763337e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026992561089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030700719887e-1 5.075613995952e-1 4.320584307532e-1 7.735851734052e-1 5.059973852585e-1 5.210536200208e-1 1.723992079358e-1 4.513490774516e-1 4.904084969458e-2 3.230041340146e-2 9.020445329517e-3 2.314704560647e-2 4.640944064771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995524588455e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788431231652e-1 5.174498115572e-1 4.563360796320e-1 7.471854708927e-1 4.402480294152e-1 5.058941561788e-1 1.847728615831e-1 4.984361877493e-1 4.979338148570e-2 3.601073575815e-2 2.966083501761e-3 3.230777412377e-2 4.528089341215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989988932903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778950420717e-1 5.187687846170e-1 4.482833451739e-1 7.517198993663e-1 4.431541065740e-1 5.034651874131e-1 1.778276502974e-1 5.055463055574e-1 4.755045733299e-2 3.300161309635e-2 3.059201488361e-3 3.323482855491e-2 4.648251135964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035612160183e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191296166722e-1 4.964533421416e-1 4.788152388107e-1 7.461664820805e-1 4.855241493010e-1 4.831864172050e-1 2.042389304372e-1 4.627872718781e-1 4.763129424492e-2 2.580404482493e-2 1.388478877010e-2 2.754330442222e-2 4.444727939485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985324007979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836112110370e-1 5.880071687662e-1 3.882172332200e-1 5.874029143533e-1 3.965847079340e-1 5.369236952323e-1 3.024020117124e-1 5.134987715822e-1 5.062051110489e-2 6.309888933567e-2 5.801881244452e-2 5.908963937653e-2 5.784844187980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021603242387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043043795780e-1 5.035706698587e-1 4.715024202869e-1 7.629878083959e-1 4.586801132647e-1 4.703119207691e-1 1.823733966813e-1 5.058719171895e-1 4.591585617145e-2 2.685897983048e-2 5.402297432845e-3 3.510263446872e-2 4.872084845924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017096591024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999373529476e-1 5.049294800236e-1 4.679688689039e-1 7.549583833805e-1 4.478996797093e-1 4.917181078213e-1 1.922509983871e-1 4.955455888611e-1 4.788592867064e-2 3.054286554286e-2 6.304252527503e-3 3.133423933259e-2 4.582084491598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011573910809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916018056315e-1 5.097447849052e-1 4.604253881212e-1 7.512158422744e-1 4.506251116647e-1 4.941589278535e-1 1.973547467597e-1 4.929126768166e-1 4.792604768847e-2 3.068072834910e-2 7.824391750201e-3 3.108900877760e-2 4.601445021705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991968177413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989454951041e-1 5.796092426359e-1 4.070018679880e-1 5.787073211320e-1 3.991229589281e-1 4.740123609598e-1 3.029505849575e-1 5.642033708557e-1 5.278336417111e-2 4.806091163866e-2 6.864952249782e-2 6.680083815914e-2 5.112033838497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994952888415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056030992452e-1 5.766688668551e-1 3.944018173591e-1 6.052099690034e-1 4.079992359892e-1 4.754919554503e-1 2.932695420470e-1 5.521035156293e-1 5.634964972153e-2 5.510101425166e-2 5.930646626353e-2 6.242104132760e-2 5.102671527175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008890318805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931070294386e-1 5.090958078482e-1 4.583083783248e-1 7.527770081665e-1 4.482733178040e-1 4.980839563120e-1 1.937969894147e-1 4.915683644944e-1 4.839454667653e-2 3.268341926613e-2 6.238672775311e-3 3.082807622609e-2 4.573475205790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014504053650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883622992817e-1 5.134709168450e-1 4.698323605432e-1 7.547543209819e-1 4.443164070569e-1 4.765899880050e-1 1.848686648712e-1 5.201313048767e-1 4.592930914536e-2 2.587590145445e-2 5.559317957412e-3 3.583415834942e-2 4.897910428131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998245347919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763296481679e-1 5.200963421066e-1 4.327862354436e-1 7.549761254010e-1 4.487854976340e-1 5.107784086677e-1 1.803398869826e-1 5.065099267572e-1 4.713576727665e-2 3.392691767127e-2 2.974887430669e-3 3.502597423633e-2 4.857973014328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994741868770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766002596845e-1 5.200046418897e-1 4.478647671883e-1 7.519963810058e-1 4.435148607222e-1 4.987638647162e-1 1.811028319753e-1 5.079819931473e-1 4.651342117452e-2 3.360828076247e-2 3.642444561093e-3 3.468627989828e-2 4.846184204449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017833857021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971253530027e-1 5.068392634989e-1 4.668975629886e-1 7.630062270453e-1 4.472737956547e-1 4.785081279996e-1 1.823531273861e-1 5.142036021693e-1 4.607801692232e-2 2.660176912528e-2 5.379135676313e-3 3.491188188150e-2 4.865599367028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993996971933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774445091465e-1 5.197485917086e-1 4.465342677176e-1 7.529202603985e-1 4.431637106645e-1 5.068377841345e-1 1.776648502407e-1 5.048199028285e-1 4.821782143051e-2 3.401401961288e-2 2.419132487749e-3 3.337578014124e-2 4.683634142081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993299146634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764953836780e-1 5.195719069694e-1 4.459067996172e-1 7.515902449572e-1 4.391600552694e-1 5.032436289133e-1 1.799455333158e-1 5.124342233258e-1 4.746884694583e-2 3.327641660894e-2 2.735770687346e-3 3.394775489321e-2 4.752258145295e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997943624129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790950250357e-1 5.176421495437e-1 4.488636706238e-1 7.617004069810e-1 4.457834902388e-1 5.009516575157e-1 1.748645003991e-1 5.046145185246e-1 4.691397677477e-2 3.308011847317e-2 2.349688098386e-3 3.470648618347e-2 4.737793573678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997203295450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813940580738e-1 5.170643390483e-1 4.450538713305e-1 7.616730884256e-1 4.430407403617e-1 5.062736336876e-1 1.711916571362e-1 5.080369298643e-1 4.682971022944e-2 3.273855084603e-2 1.713222514824e-3 3.428404510231e-2 4.790944882977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020434971762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993998821567e-1 5.054694118620e-1 4.668708451657e-1 7.594408836779e-1 4.615655232322e-1 5.013800768915e-1 1.831857285541e-1 4.791568096144e-1 4.952292682324e-2 3.513331407589e-2 5.890027717150e-3 2.816893846537e-2 4.525060352606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993633739272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774821969570e-1 5.183064292754e-1 4.367422491647e-1 7.518972874943e-1 4.574765246009e-1 5.113547930318e-1 1.817381769348e-1 4.942759329586e-1 4.701658963733e-2 3.588532494777e-2 3.436092973407e-3 3.088710175583e-2 4.713503953989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017626880769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996063417540e-1 5.055484787994e-1 4.538535226213e-1 7.499599850245e-1 4.845698443198e-1 5.062697026318e-1 1.917535672734e-1 4.650368925589e-1 4.750448984091e-2 3.305921974656e-2 7.395078901728e-3 2.732816600358e-2 4.574159129279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997107495984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015318710964e-1 5.800212850283e-1 3.869426192629e-1 6.084462656584e-1 3.959182273838e-1 5.102950387484e-1 2.929523033523e-1 5.391901781964e-1 6.083532467390e-2 6.544771596811e-2 5.197910175320e-2 5.323382309039e-2 5.031374177126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014735200979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949870505000e-1 5.098354754852e-1 4.610292059754e-1 7.520074045796e-1 4.621536844301e-1 5.030248105521e-1 1.857030952256e-1 4.838441044541e-1 4.802325818336e-2 3.384783250279e-2 6.198690636395e-3 2.746680177412e-2 4.661378668023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983430130810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928204110879e-1 5.844761833291e-1 4.061161508162e-1 5.788373620653e-1 3.967630697969e-1 5.054801369687e-1 2.904880935035e-1 5.488733933799e-1 5.465327104929e-2 5.412503862591e-2 6.196842242494e-2 6.171186719934e-2 4.711673056290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994800030730e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044979751020e-1 5.789140283877e-1 4.125471950923e-1 5.901677549521e-1 3.941598940627e-1 5.052823904754e-1 2.907511626669e-1 5.400873364972e-1 5.550039600409e-2 5.663895570340e-2 6.101711752180e-2 5.759377440094e-2 4.764204986328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018647990937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012211921131e-1 5.038518223680e-1 4.610959890380e-1 7.524414030444e-1 4.858709765992e-1 4.977919185428e-1 1.924673663258e-1 4.636181984607e-1 4.702938732777e-2 3.145204893536e-2 8.353590974120e-3 2.794116118755e-2 4.551293601991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993637747552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828440578937e-1 5.165245417393e-1 4.496040965416e-1 7.569823310999e-1 4.435978857941e-1 5.016957462650e-1 1.746017442426e-1 5.071207731188e-1 4.720234641810e-2 3.130271017399e-2 2.723929427864e-3 3.231342564407e-2 4.712415919330e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993644553413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798155338889e-1 5.176339860226e-1 4.377207448653e-1 7.529127109696e-1 4.516109066372e-1 5.065342508950e-1 1.803966254059e-1 5.034921193425e-1 4.602963193517e-2 3.287082068043e-2 3.169724596496e-3 3.297343294076e-2 4.848406523318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994824289178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805928684409e-1 5.182276733666e-1 4.418947903126e-1 7.527716886323e-1 4.532554756622e-1 5.030851584412e-1 1.774124847435e-1 5.036562651534e-1 4.580105777887e-2 3.307737402043e-2 3.048785586582e-3 3.306901907419e-2 4.893164796543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994338906397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798609214551e-1 5.177515374040e-1 4.489980191653e-1 7.551633529403e-1 4.441111767868e-1 5.057021450666e-1 1.766547242042e-1 5.018585441216e-1 4.815058902863e-2 3.363365194653e-2 2.679551604226e-3 3.328754340046e-2 4.648714927300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994232644445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838693420175e-1 5.158065695003e-1 4.500153636308e-1 7.608285616618e-1 4.454153512545e-1 4.976019543846e-1 1.724549104907e-1 5.070699685453e-1 4.652659382365e-2 3.196299050879e-2 2.341264847851e-3 3.264688100710e-2 4.769289277156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995407492440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818668549231e-1 5.168706611719e-1 4.447931210525e-1 7.597915210998e-1 4.490581765327e-1 5.067887954748e-1 1.724088116310e-1 5.028737062935e-1 4.747112429614e-2 3.229034101990e-2 1.879465538037e-3 3.213348146155e-2 4.718143194525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994752478395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805313997944e-1 5.169461507815e-1 4.482246450704e-1 7.573506843935e-1 4.462822998884e-1 5.032168943386e-1 1.766828383413e-1 5.020649029928e-1 4.774247012881e-2 3.298786015452e-2 2.350075233802e-3 3.367624295071e-2 4.669601432652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018942265282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982119974399e-1 5.078034209861e-1 4.768843646902e-1 7.593616222822e-1 4.500676288712e-1 4.685205609984e-1 1.816621725017e-1 5.143950698850e-1 4.555815172310e-2 2.555251762693e-2 5.196106590548e-3 3.660483214438e-2 4.912381954240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997043657664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782856136730e-1 5.185638633696e-1 4.458817720338e-1 7.546519292379e-1 4.485518096410e-1 5.057356270605e-1 1.784204317971e-1 5.024827599213e-1 4.809560364546e-2 3.343557962167e-2 2.682581626066e-3 3.372896023287e-2 4.652712580343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995671367385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814430645731e-1 5.167440779418e-1 4.496087492697e-1 7.593443232027e-1 4.435113823041e-1 5.027496458883e-1 1.749432516588e-1 5.034712877888e-1 4.803857396912e-2 3.381062730618e-2 2.345855813255e-3 3.305674003668e-2 4.660378763278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019504453214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985471393996e-1 5.072489338625e-1 4.487763833348e-1 7.614946014438e-1 4.809151964221e-1 5.036369023969e-1 1.817475866240e-1 4.755326634920e-1 4.755018098659e-2 3.370568072691e-2 5.468376403891e-3 2.779874761017e-2 4.708206051088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993024643871e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976977094583e-1 5.839501291209e-1 3.915227004500e-1 5.862866625385e-1 4.075363291628e-1 5.393362850318e-1 2.910264465177e-1 5.124279670306e-1 4.938254334233e-2 6.226076498252e-2 6.056846015108e-2 5.657880861420e-2 5.444983747051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997174676671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766574585978e-1 5.188717582229e-1 4.497534796025e-1 7.577855820815e-1 4.436394407890e-1 4.993638394002e-1 1.799806003221e-1 5.051409916790e-1 4.752844407879e-2 3.379576402536e-2 2.490222043080e-3 3.510879719292e-2 4.705829863623e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008371027219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886594043702e-1 5.137257694988e-1 4.675939791409e-1 7.582806021467e-1 4.420407121037e-1 4.737780539773e-1 1.807581773792e-1 5.219510757333e-1 4.602841860908e-2 2.577668784439e-2 5.250856435468e-3 3.525602866108e-2 4.927126131845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974581691443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928412599394e-1 5.879979033953e-1 3.918965300726e-1 5.814187951674e-1 3.858327419624e-1 5.482690859825e-1 2.813262642759e-1 5.266810441275e-1 5.037155568557e-2 5.715629186914e-2 6.140845024779e-2 5.740473183932e-2 5.197703687854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036690875164e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.142993532619e-1 4.987472738378e-1 4.728485000191e-1 7.733044563796e-1 4.716023544905e-1 4.724862121945e-1 1.780163063744e-1 4.953470306679e-1 4.633182758145e-2 2.698696331652e-2 8.523226899815e-3 2.953996036168e-2 4.865740977894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020400069180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955929791397e-1 5.086825034558e-1 4.464085485175e-1 7.693153496261e-1 4.665666699215e-1 5.020972473718e-1 1.743875616726e-1 4.917537270774e-1 4.739214714452e-2 3.629577228417e-2 4.467349878237e-3 2.950042189997e-2 4.793979119058e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006059140694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832334192622e-1 5.137681264460e-1 4.442056374677e-1 7.740783549538e-1 4.534154543302e-1 5.001160425668e-1 1.714067452554e-1 4.999366135331e-1 4.661981008578e-2 3.437984348153e-2 1.604243468809e-3 3.562180584687e-2 4.767304399619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000090531435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794296825395e-1 5.165607708985e-1 4.477555238600e-1 7.533875011055e-1 4.539488068400e-1 4.984829765587e-1 1.822628848935e-1 5.002692971554e-1 4.663704811641e-2 3.509885404166e-2 2.764289243725e-3 3.592852541459e-2 4.756437076759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993050390870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781666296684e-1 5.192081192857e-1 4.464925229027e-1 7.519946237778e-1 4.440549559025e-1 5.081016084071e-1 1.789449450711e-1 5.005055161263e-1 4.907550023202e-2 3.380295330743e-2 2.463120601858e-3 3.411759932651e-2 4.612229626061e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985316552697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902226770614e-1 5.863694916966e-1 3.860460875071e-1 5.861014726845e-1 3.966315810759e-1 5.465419615038e-1 2.916558951981e-1 5.191448432405e-1 4.998304099069e-2 6.215677788276e-2 6.080956741732e-2 5.506473197153e-2 5.458842446690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981022126903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949112618790e-1 5.852923048112e-1 3.944575157227e-1 5.840534027719e-1 3.897075599842e-1 5.437082041340e-1 2.883910267733e-1 5.206732119598e-1 5.071612371720e-2 5.785875639247e-2 6.254015809682e-2 5.675191654665e-2 5.196068411361e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014118739001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935764684156e-1 5.106405867137e-1 4.760459572813e-1 7.586188344086e-1 4.469449828088e-1 4.663630231940e-1 1.830150303409e-1 5.180237295839e-1 4.584839917627e-2 2.525648023587e-2 5.844736881848e-3 3.520807551020e-2 4.873243444988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996767372735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804106860991e-1 5.172944679979e-1 4.478727161461e-1 7.562757758824e-1 4.479023291754e-1 5.029502410207e-1 1.775793402444e-1 5.027248519090e-1 4.777999382798e-2 3.310937094903e-2 2.457792982722e-3 3.370702218681e-2 4.670278431358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997291683016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794209104557e-1 5.185475613442e-1 4.418733998012e-1 7.570465907616e-1 4.440904893467e-1 5.075230516073e-1 1.759583963338e-1 5.089706837392e-1 4.714706515124e-2 3.289385322212e-2 2.012471874400e-3 3.339132575607e-2 4.841588362285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011798260094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916831003443e-1 5.108065111768e-1 4.429502614970e-1 7.531755694155e-1 4.753698581001e-1 5.109300719566e-1 1.852602382258e-1 4.804853449153e-1 4.763893276483e-2 3.326850877020e-2 5.790794232850e-3 2.757919042199e-2 4.685987827249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994764454364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797692424963e-1 5.179929511087e-1 4.497695776083e-1 7.548147143093e-1 4.405269195516e-1 5.066449720898e-1 1.765137879104e-1 5.043693046800e-1 4.840563490514e-2 3.349128081205e-2 2.570126464963e-3 3.339533776789e-2 4.650060465956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994490559784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836791500785e-1 5.168164074869e-1 4.424095376488e-1 7.510829118820e-1 4.563485962843e-1 5.009833323945e-1 1.794206901786e-1 5.006086956744e-1 4.541908581996e-2 3.284360435658e-2 3.646397608264e-3 3.259149416776e-2 4.864065620364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976476576043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945439925951e-1 5.863644528279e-1 4.303314640345e-1 5.487684633140e-1 3.864690670421e-1 4.969617988808e-1 2.961529701131e-1 5.596614505094e-1 5.010396313274e-2 4.355833625976e-2 7.234830647003e-2 6.452087162525e-2 4.669143923805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018248510017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917094047229e-1 5.128932757051e-1 4.665957616147e-1 7.571888327268e-1 4.699832077568e-1 4.958164814489e-1 1.829443195447e-1 4.795975591909e-1 4.746361656958e-2 3.222721987812e-2 7.086846607832e-3 2.779059579735e-2 4.695138845365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998518195246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777648403441e-1 5.193920500514e-1 4.467541663532e-1 7.586188494773e-1 4.454336867409e-1 5.043297033845e-1 1.760082519406e-1 5.061001771078e-1 4.769379574976e-2 3.405660545076e-2 2.310242138038e-3 3.256965638182e-2 4.748617012621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002005090501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821202203196e-1 5.151625606130e-1 4.547802019400e-1 7.600690369611e-1 4.426374345932e-1 4.984817418294e-1 1.812263277575e-1 5.031512544472e-1 4.757755779412e-2 3.385632835918e-2 3.525301290875e-3 3.321867824711e-2 4.619844634849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995235759722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789055255345e-1 5.176668314746e-1 4.433699523181e-1 7.538935846064e-1 4.540118289966e-1 5.046855737726e-1 1.803451391265e-1 4.970275134479e-1 4.724089001718e-2 3.507864816494e-2 3.272078122999e-3 3.281127133034e-2 4.692692280948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020263393434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967019755751e-1 5.069441647281e-1 4.637249592098e-1 7.720734670817e-1 4.517857528500e-1 5.021372809274e-1 1.760559990421e-1 4.877121906006e-1 4.960294041971e-2 3.343725339124e-2 5.311936317761e-3 2.896087245335e-2 4.581460083754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002221999670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834223752468e-1 5.157977838414e-1 4.534883541353e-1 7.637816087668e-1 4.414755025542e-1 5.059297282910e-1 1.710969445004e-1 5.013586453209e-1 4.945545755368e-2 3.662444748033e-2 1.682545956310e-3 3.260010795219e-2 4.550849807032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997513770026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770513650136e-1 5.189350506077e-1 4.503108393429e-1 7.557718950903e-1 4.485478100034e-1 4.977073975863e-1 1.781538750592e-1 5.058289784783e-1 4.657025892764e-2 3.473890866325e-2 3.151064952558e-3 3.303870189435e-2 4.770762440629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016564953389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928518965175e-1 5.103238492732e-1 4.468597517814e-1 7.586530033310e-1 4.788378009210e-1 5.076608274657e-1 1.824717592740e-1 4.773794620492e-1 4.775503632220e-2 3.388853842922e-2 5.765397104555e-3 2.701422011911e-2 4.710341080066e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999308974630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816642795966e-1 5.169164828937e-1 4.456007390000e-1 7.639604663597e-1 4.504552339439e-1 5.010568029002e-1 1.731763397715e-1 5.029710660480e-1 4.671110564882e-2 3.341758546117e-2 1.822117090624e-3 3.348356090292e-2 4.807319501297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997778582742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841486056288e-1 5.147947531457e-1 4.442588430632e-1 7.649111424790e-1 4.526957593006e-1 5.014650533498e-1 1.722716053701e-1 5.012435659398e-1 4.656897575472e-2 3.285731287485e-2 2.326084158360e-3 3.290543400347e-2 4.733144767354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997927694420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813362389630e-1 5.166713904011e-1 4.481387924649e-1 7.541910952652e-1 4.431315873355e-1 5.023604334106e-1 1.802764068075e-1 5.081079546274e-1 4.737955292374e-2 3.154638460627e-2 3.098940233016e-3 3.455673994102e-2 4.713217744087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987894482095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935242632334e-1 5.854789566325e-1 3.964694588560e-1 5.936510160454e-1 3.842176283260e-1 5.413088239276e-1 2.879599574464e-1 5.228069542883e-1 5.140470899521e-2 5.909595436491e-2 5.797857719547e-2 5.993372167204e-2 5.406446111187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975048124538e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942397297209e-1 5.863390026471e-1 3.797264396181e-1 5.799737934545e-1 4.003789465098e-1 5.510598414964e-1 2.839722085204e-1 5.223722857552e-1 4.848535836146e-2 6.090874241636e-2 6.385721543226e-2 5.102262461816e-2 5.271193598737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014214428609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920701685515e-1 5.102425523955e-1 4.620823915605e-1 7.680628802042e-1 4.486932783421e-1 4.798990664097e-1 1.758904709379e-1 5.164750544517e-1 4.641156646345e-2 2.638411494964e-2 4.158195125367e-3 3.440771482610e-2 4.943697439176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996368320259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767192473770e-1 5.190287412373e-1 4.521176836066e-1 7.524148316206e-1 4.424900578986e-1 4.982973932668e-1 1.805632876070e-1 5.081132690268e-1 4.737415108117e-2 3.475039946321e-2 2.885901989183e-3 3.463739111578e-2 4.697596496886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022135023822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994811526799e-1 5.066056814276e-1 4.641771301846e-1 7.647779192922e-1 4.567726591534e-1 4.781167068129e-1 1.772898395110e-1 5.112721566277e-1 4.619993015510e-2 2.646831784404e-2 3.993805443585e-3 3.707051597948e-2 4.990920871080e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016267737438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966741641801e-1 5.084934619907e-1 4.429274672213e-1 7.651427156470e-1 4.692178168997e-1 5.106053003106e-1 1.766841953195e-1 4.841683969925e-1 4.881962749468e-2 3.353849044163e-2 3.694563022604e-3 2.923971219159e-2 4.706182572633e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997373864590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787227364743e-1 5.177396379026e-1 4.499012799074e-1 7.612404895707e-1 4.399069768766e-1 5.049021664005e-1 1.765588282568e-1 5.045268354491e-1 4.845670729501e-2 3.427504109514e-2 2.204311665355e-3 3.285853969727e-2 4.608031399922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997819652407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782339232578e-1 5.182977044033e-1 4.418799589239e-1 7.629094413220e-1 4.480438616271e-1 5.039965506927e-1 1.724731727711e-1 5.079609927246e-1 4.679962396169e-2 3.464935705451e-2 1.690368916902e-3 3.272385188258e-2 4.816084486881e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984701388371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864501662176e-1 5.869599819247e-1 3.973073166347e-1 5.868950350538e-1 3.843346464811e-1 5.383619777587e-1 2.971758354624e-1 5.219117034916e-1 5.157511816566e-2 6.028338127705e-2 5.982418794300e-2 5.953123458131e-2 5.409080337925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014184381812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955471085569e-1 5.084545427611e-1 4.513397028840e-1 7.537566761228e-1 4.675736596228e-1 5.026010090522e-1 1.849339541898e-1 4.872354632132e-1 4.751777708203e-2 3.296259079780e-2 5.355948857451e-3 2.936524105645e-2 4.754070761571e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992576422766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770681697849e-1 5.195988561386e-1 4.437248113277e-1 7.540776158076e-1 4.444439017271e-1 5.071844301153e-1 1.782253004241e-1 5.050847748794e-1 4.799877457591e-2 3.326528590498e-2 2.520563034978e-3 3.266671753537e-2 4.671722150953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993228218777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762433911769e-1 5.191092039830e-1 4.497781550198e-1 7.532947836224e-1 4.358489430259e-1 5.024895617332e-1 1.807453988733e-1 5.122954236298e-1 4.792425084951e-2 3.256411249321e-2 2.673231314128e-3 3.338426882266e-2 4.687749423311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017597046740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963232217921e-1 5.079713569131e-1 4.454327011895e-1 7.549480192752e-1 4.785911853025e-1 5.080143338063e-1 1.867969061448e-1 4.779863954263e-1 4.742233542198e-2 3.367312632474e-2 6.519095469653e-3 2.685907222049e-2 4.705929745305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977198014211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887735770958e-1 5.872589935722e-1 3.826734484149e-1 5.730285181719e-1 4.038812521184e-1 5.488524474791e-1 2.948506906680e-1 5.181464168741e-1 4.878877655886e-2 6.109000205236e-2 6.545991938904e-2 5.235276078566e-2 5.204121103034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014977658644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926840867295e-1 5.106850204034e-1 4.646194676898e-1 7.598062242172e-1 4.471249729511e-1 4.807241183374e-1 1.791592372803e-1 5.181752618995e-1 4.635882917229e-2 2.629991204678e-2 4.866230208010e-3 3.554074749687e-2 4.893355021184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997147519927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790629778297e-1 5.184762545687e-1 4.425042166871e-1 7.557490629034e-1 4.420376575029e-1 5.073610330290e-1 1.795962291871e-1 5.059035533581e-1 4.820182533290e-2 3.319051806027e-2 2.936518320018e-3 3.493202065756e-2 4.719565249037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994043958305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790472777228e-1 5.183371659183e-1 4.439490330728e-1 7.590653925411e-1 4.486404273325e-1 5.070585882802e-1 1.731213470007e-1 5.034821650384e-1 4.739887902179e-2 3.232658408195e-2 2.015005001127e-3 3.243118006197e-2 4.717091323186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999809496252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820498611652e-1 5.164686117665e-1 4.504835925038e-1 7.558157762813e-1 4.478638388482e-1 4.985745412463e-1 1.801858782536e-1 5.048645697391e-1 4.659407726684e-2 3.226289607112e-2 3.311434238682e-3 3.357375367194e-2 4.776066519946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999214716753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825539940199e-1 5.156933829875e-1 4.546412137638e-1 7.546793622261e-1 4.438500372590e-1 4.943932826431e-1 1.807219015795e-1 5.072765591522e-1 4.710157189703e-2 3.204349859837e-2 3.948173032657e-3 3.522997638497e-2 4.708176320898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017599896997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988883695668e-1 5.060314124543e-1 4.884407152210e-1 7.440225872868e-1 4.500358118003e-1 4.556334711616e-1 1.964705154042e-1 5.166779909033e-1 4.478938213819e-2 2.440129735587e-2 8.279252103820e-3 3.615787833529e-2 4.777121326516e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992029085038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801107950707e-1 5.180257812382e-1 4.407957980456e-1 7.511143569296e-1 4.490173024893e-1 5.031223460501e-1 1.783993225210e-1 5.065965368802e-1 4.589997730537e-2 3.265500602777e-2 2.669599811757e-3 3.449536412142e-2 4.912689854677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995384194910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812608543703e-1 5.172469125346e-1 4.499111169336e-1 7.602329978769e-1 4.434292820222e-1 5.026039213794e-1 1.726186997513e-1 5.063599733010e-1 4.761519429586e-2 3.180962337610e-2 2.274082963681e-3 3.304834666796e-2 4.697318943675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997749435609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835025550759e-1 5.149413673490e-1 4.550103750317e-1 7.552254671011e-1 4.480722010582e-1 4.962400933589e-1 1.807241373802e-1 5.007600677791e-1 4.737002736012e-2 3.131758779394e-2 4.128886527507e-3 3.428358799468e-2 4.617308179849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996944970045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836324763347e-1 5.156165884499e-1 4.488798466131e-1 7.547233551246e-1 4.481463877039e-1 4.989327388987e-1 1.801235057456e-1 5.049674977102e-1 4.671572833088e-2 3.074669789338e-2 4.113120715911e-3 3.322805452121e-2 4.711897200335e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998524736126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215927308518e0 3.998526291003e-1 1.178073726419e0 1.139859803918e0 1.871074638462e0 1.399239929769e-1 7.553567356622e-2 -6.958921227977e-2 5.356899004428e-3 1.669739310896e-2 1.254991393729e-2 9.597335087006e-3 3.664634308413e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993678681162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216843601809e0 3.991755858218e-1 1.697597245343e0 1.129635656003e0 1.353449513977e0 -1.533433245661e-2 7.456395669409e-2 9.026892851377e-2 4.047320340285e-3 1.118605941532e-2 1.263647912524e-2 1.476525583169e-2 4.843410745182e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982243779553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199401913395e0 4.095846003289e-1 1.697886257108e0 1.127063412368e0 1.339817309642e0 -1.233038998746e-2 7.641697885612e-2 9.655490588485e-2 3.915244197242e-3 1.141760916691e-2 1.286078300038e-2 1.504541126394e-2 4.609744329488e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993391993158e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207980661760e0 4.044706918611e-1 1.165253131885e0 1.139868591787e0 1.875262936898e0 1.443657753776e-1 7.720875279954e-2 -6.895536368405e-2 5.066210021459e-3 1.730555708748e-2 1.241266083139e-2 9.792079336798e-3 3.360307195755e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995410257314e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226538482238e0 3.943757328588e-1 1.695405302306e0 1.135631578243e0 1.348626906731e0 -1.483137779908e-2 7.523653489150e-2 8.743140171848e-2 3.944857593854e-3 1.110283101993e-2 1.251919047931e-2 1.471365466144e-2 4.715162371914e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987584124382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206328917180e0 4.049354997180e-1 1.690382823762e0 1.129733119764e0 1.348048285741e0 -1.087055699301e-2 7.591836733526e-2 9.515538973708e-2 4.174391434541e-3 1.127071949466e-2 1.286392586349e-2 1.482442138658e-2 4.818819959246e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997062415760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230246977592e0 3.926894214089e-1 1.171334931771e0 1.144502428286e0 1.866924622697e0 1.389666237170e-1 7.338810063991e-2 -6.780638980678e-2 5.103218279879e-3 1.611847708702e-2 1.270383868208e-2 9.028903960301e-3 3.861261446092e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992465035990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216714771907e0 4.015075811179e-1 1.660419787001e0 1.125625635410e0 1.391349767835e0 -5.228221210697e-3 7.620517640609e-2 7.797703861568e-2 3.778472409445e-3 1.143458877508e-2 1.253667644498e-2 1.536483020646e-2 4.778931072325e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952934951685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.162216570762e0 4.298653661364e-1 1.125817644459e0 1.112500236131e0 1.842307270784e0 1.878686826753e-1 8.718955120135e-2 -4.627383230841e-2 5.333620023913e-3 1.736355817077e-2 1.502921554930e-2 9.541947630261e-3 4.175120470023e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984483375851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204493354434e0 4.075922878760e-1 1.666150567402e0 1.130120748926e0 1.363974497054e0 -4.109187594086e-3 7.870069481907e-2 8.906757191981e-2 4.081901548002e-3 1.138269868494e-2 1.249805085410e-2 1.547883507060e-2 5.051354857132e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981966861250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206596144424e0 4.066385687689e-1 1.676344550434e0 1.121613351641e0 1.369005562976e0 -7.248035527849e-3 7.612218482684e-2 8.552042746719e-2 3.853602351966e-3 1.137250763021e-2 1.255768376597e-2 1.503334472046e-2 4.556967771822e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982304141002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202410112218e0 4.079090421682e-1 1.706721254035e0 1.115173677992e0 1.334894743650e0 -1.252670026438e-2 7.815429593150e-2 1.011392064586e-1 4.163097851892e-3 1.121632562938e-2 1.310544679255e-2 1.501701297541e-2 4.926625564310e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967891977067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183694241478e0 4.193161366796e-1 1.670042266347e0 1.119035459908e0 1.344959147465e0 -1.519754262252e-3 8.021820691816e-2 1.033731096035e-1 4.093035773621e-3 1.165507918599e-2 1.313070363790e-2 1.519096378651e-2 4.703380546918e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965969214500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176660210041e0 4.225098753548e-1 1.675910854661e0 1.115082331699e0 1.338218736622e0 -3.230211826012e-4 8.037285299130e-2 1.084291346803e-1 4.058302141721e-3 1.153560637431e-2 1.363957093791e-2 1.513816594499e-2 4.736594233835e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003232061334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235270130798e0 3.898913293302e-1 1.694121558673e0 1.149648535871e0 1.356723439214e0 -1.770925010247e-2 7.000910399325e-2 7.911524194991e-2 3.883367742852e-3 1.095633120983e-2 1.217602771485e-2 1.440064608615e-2 4.745598853351e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977341676995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197381997551e0 4.104241980205e-1 1.151222554430e0 1.127497208748e0 1.853240536432e0 1.620502832362e-1 8.069471837419e-2 -5.445178959026e-2 5.296913452524e-3 1.693586488079e-2 1.366675329968e-2 9.236890636238e-3 4.145547523941e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982746225566e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206489410174e0 4.054780966024e-1 1.167128749370e0 1.130308303778e0 1.852225879271e0 1.552114396911e-1 7.695552289657e-2 -5.953162749963e-2 5.324367574977e-3 1.652425985910e-2 1.334223002736e-2 9.238067707910e-3 4.051526112684e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963708335007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171971078972e0 4.247006001454e-1 1.668090066381e0 1.127716869592e0 1.326575250783e0 3.296423884130e-3 8.067933098449e-2 1.110822037085e-1 4.248035250853e-3 1.162229660983e-2 1.373006984636e-2 1.515550186097e-2 4.840606988497e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.622082407939e-3" y3="-8.774911208337e-3" z3="4.673735413616e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190746241474e0" y3="6.991110925222e-1" z3="-1.372616370939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153977146898e0" y3="2.146075519864e0" z3="-3.904861551074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.454632834357e-2" y3="2.896171914396e0" z3="5.920090886893e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514342138744e0" y3="1.668226783315e-3" z3="3.773474719148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268097187157e0" y3="6.814584228600e-1" z3="-2.659372499117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277081133851e0" y3="2.198573979577e0" z3="-2.120149012644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516203030450e0" y3="2.873975499156e0" z3="9.738806667509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951193194650e0" y3="2.179564914842e-2" z3="9.551452565211e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710038290576e0" y3="7.251924168152e-1" z3="-5.373551871154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688117415056e0" y3="2.148295706166e0" z3="-5.916694979571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912517382107e0" y3="2.897474903233e0" z3="-2.399132678340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379066585807e0" y3="-9.212133578507e-3" z3="-2.849126847758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183684727360e0" y3="6.938695238170e-1" z3="-1.396732473286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218596620125e0" y3="2.148021072430e0" z3="-3.675772510791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403802226637e0" y3="2.877993197385e0" z3="5.168652208142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882330896693e0" y3="-1.203836833824e-2" z3="1.576242749649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653394121805e0" y3="6.874159959248e-1" z3="-1.941656741412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663266469090e0" y3="2.193323171806e0" z3="-6.329027428151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867622270697e0" y3="2.858216176175e0" z3="3.926353656313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230665835715e1" y3="-2.709195227739e-3" z3="2.415212797869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106917391029e1" y3="7.065829689045e-1" z3="2.504906622935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106876822025e1" y3="2.145073386276e0" z3="3.635338704464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227801692269e1" y3="2.868491364150e0" z3="3.704188429893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471883840314e1" y3="2.102805387173e-2" z3="-6.612280255394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351740768495e1" y3="6.998386225829e-1" z3="9.223098809760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346905112536e1" y3="2.154121236541e0" z3="-8.845904852232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474175845128e1" y3="2.908067090745e0" z3="-1.788634928666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724194136131e1" y3="-2.476408921296e-2" z3="-3.923809978967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593458134049e1" y3="7.429756819189e-1" z3="-4.412194072160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599265585480e1" y3="2.173491462710e0" z3="-1.844820800212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719252419236e1" y3="2.841444452560e0" z3="-1.095759678467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969237198357e1" y3="2.964823204524e-2" z3="-3.980975408428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846631134652e1" y3="7.441883950459e-1" z3="-1.973180997143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842499598135e1" y3="2.121796138677e0" z3="-1.984198011008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965946780298e1" y3="2.886725851326e0" z3="-3.276041145620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576041379446e-2" y3="4.245443028595e0" z3="2.982809235675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234427513398e0" y3="4.955410059658e0" z3="3.477915202364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228367906422e0" y3="6.380614127304e0" z3="5.334978547283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231221149528e-3" y3="7.092164019367e0" z3="5.716815033452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495264191976e0" y3="4.274082923296e0" z3="3.314689016346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255448515777e0" y3="4.976970740395e0" z3="4.372385833800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244831021670e0" y3="6.374710860586e0" z3="5.347850093259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476501434666e0" y3="7.112027459154e0" z3="4.106079678189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936418841793e0" y3="4.286177599148e0" z3="1.920588425794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718570871638e0" y3="4.977782906101e0" z3="3.677808105527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728621065215e0" y3="6.400843261940e0" z3="3.424177332066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926224543545e0" y3="7.069810659419e0" z3="1.012308744812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387762529298e0" y3="4.239600916473e0" z3="2.880909674721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150207452948e0" y3="4.961499186318e0" z3="2.688169727823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163014284644e0" y3="6.383069956921e0" z3="2.048219834952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388303161147e0" y3="7.051730525702e0" z3="1.137719400691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846607226658e0" y3="4.258700606029e0" z3="5.639430440222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613309404836e0" y3="4.957088690227e0" z3="4.711026840179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608215546945e0" y3="6.363732029992e0" z3="3.419820998065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849490106253e0" y3="7.053415215489e0" z3="2.902000114683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229786246186e1" y3="4.261284556493e0" z3="5.147453165349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107540964364e1" y3="4.973501160100e0" z3="6.286135207627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105794266181e1" y3="6.393973523312e0" z3="5.053796372870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230501481543e1" y3="7.120552474644e0" z3="4.190457514295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475333081124e1" y3="4.309988800548e0" z3="2.149126194943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354481058387e1" y3="4.987558015646e0" z3="4.431733303698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354304205201e1" y3="6.399551417088e0" z3="4.987188701478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477342654716e1" y3="7.099488715401e0" z3="3.938339143575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722054600829e1" y3="4.273080718425e0" z3="4.034431174703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598520988969e1" y3="4.991075245106e0" z3="1.770752443854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597803586816e1" y3="6.389181519700e0" z3="2.616330677423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718939026594e1" y3="7.134170780622e0" z3="-2.178115785559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967976958495e1" y3="4.273501051163e0" z3="1.237196425007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843728871472e1" y3="4.939057587099e0" z3="1.478757495099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848573346565e1" y3="6.388496853046e0" z3="1.707723734434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968961776370e1" y3="7.107179336739e0" z3="3.987039619625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.301967889411e-2" y3="8.492394297649e0" z3="4.205425896776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221634160027e0" y3="9.223505183379e0" z3="3.957535338487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224986167940e0" y3="1.065767972888e1" z3="2.687915026288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.124186789908e-2" y3="1.137997444418e1" z3="5.313676459791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455840132801e0" y3="8.477722925545e0" z3="2.150749545402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201457259161e0" y3="9.168133201995e0" z3="2.275816395077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216114834759e0" y3="1.063937525769e1" z3="-2.167249088408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489588532322e0" y3="1.136072969157e1" z3="-4.568124141260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897458487930e0" y3="8.452079394556e0" z3="-3.670054796712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630155041468e0" y3="9.201083698693e0" z3="-2.593014349116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686125461899e0" y3="1.065572544231e1" z3="-7.049238077503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914526378834e0" y3="1.134118784700e1" z3="4.910803439330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415441234793e0" y3="8.466463043367e0" z3="-2.462041931201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156983591593e0" y3="9.225659088774e0" z3="-4.335909374057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151730173544e0" y3="1.064884882769e1" z3="-6.759089628575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361096309835e0" y3="1.131899138806e1" z3="1.053581951562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839770182959e0" y3="8.448114671569e0" z3="-1.561498620117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621608446592e0" y3="9.221585558912e0" z3="1.227358629021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612641555444e0" y3="1.059506420440e1" z3="6.780478407604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857976380265e0" y3="1.131374803556e1" z3="1.004474410908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232524224579e1" y3="8.455291545508e0" z3="6.187742945430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111598012389e1" y3="9.189021249870e0" z3="-2.999898112164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108425109734e1" y3="1.064340311524e1" z3="-6.742633620316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228765319861e1" y3="1.134685216973e1" z3="1.335487054153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479840147389e1" y3="8.500208964438e0" z3="1.573637366840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356584965080e1" y3="9.127711571162e0" z3="-2.201685847625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354722361019e1" y3="1.068330336937e1" z3="-2.922988935613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478107720245e1" y3="1.138148757615e1" z3="-7.321298960376e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721784702389e1" y3="8.561841118793e0" z3="2.477380872589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598924476572e1" y3="9.241270665372e0" z3="1.491968520838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599456251214e1" y3="1.066876787605e1" z3="5.810325605299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723022416691e1" y3="1.134423737200e1" z3="1.573233196893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966733553664e1" y3="8.514762422730e0" z3="4.156532749400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843077869700e1" y3="9.233676712057e0" z3="3.491184239030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843305635578e1" y3="1.065978640742e1" z3="3.333045409665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967623608952e1" y3="1.136811427519e1" z3="3.169101800686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.531140889906e-3" y3="1.276164870143e1" z3="-1.494713413084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202822732295e0" y3="1.350430689834e1" z3="1.684748243347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225789492460e0" y3="1.491353436220e1" z3="1.079085118083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.167930751143e-2" y3="1.565118688237e1" z3="-2.721108025691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493942910855e0" y3="1.275646138234e1" z3="1.815915893203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251954313116e0" y3="1.345712774352e1" z3="-2.943632812561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272573852016e0" y3="1.493519558123e1" z3="-3.282877253651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486075915762e0" y3="1.563402777510e1" z3="1.056362421095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912925775690e0" y3="1.275322402451e1" z3="2.188510935940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690990793819e0" y3="1.346987902389e1" z3="1.613510117226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681992438377e0" y3="1.490735283721e1" z3="2.233989492667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912649120059e0" y3="1.560545478984e1" z3="3.247165799241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371838133466e0" y3="1.274039623571e1" z3="2.709695909314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147454615224e0" y3="1.345681183456e1" z3="3.093146016422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150503364429e0" y3="1.487606964905e1" z3="3.265563124618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378900457288e0" y3="1.555266596977e1" z3="2.389967876971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847784944573e0" y3="1.272410051526e1" z3="1.982443794464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600338596401e0" y3="1.344367989338e1" z3="2.552673949684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582746073125e0" y3="1.484889251229e1" z3="2.010950909631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807063603334e0" y3="1.558437602026e1" z3="-1.404192401069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229540004171e1" y3="1.274024796269e1" z3="2.233466617598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106629653838e1" y3="1.341601299293e1" z3="2.039560178213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109124870212e1" y3="1.483875659470e1" z3="-9.490538007614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233207895453e1" y3="1.556972937661e1" z3="7.215540326055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473300136442e1" y3="1.278144433402e1" z3="1.456176149937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352970065098e1" y3="1.346958037611e1" z3="2.361807530300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352403148251e1" y3="1.490586096945e1" z3="2.220814433901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477222991460e1" y3="1.563814146987e1" z3="2.967904290223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726181232240e1" y3="1.278484467019e1" z3="-5.399710492504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597146243983e1" y3="1.353358908979e1" z3="-2.782429426166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599716987461e1" y3="1.494974951030e1" z3="3.168935800219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721890444964e1" y3="1.563165133422e1" z3="3.961224755528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968533789098e1" y3="1.279293874124e1" z3="2.953365392976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847967635244e1" y3="1.351324275880e1" z3="2.713114211858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846299085759e1" y3="1.491026568072e1" z3="3.540147099385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969157849366e1" y3="1.562120206559e1" z3="3.163089166387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.171168653692e-4" y3="1.711184594164e1" z3="-4.102677918066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234160129510e0" y3="1.778207060049e1" z3="3.483992586809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221054556501e0" y3="1.919456802391e1" z3="3.346929045027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.779711729580e-2" y3="1.988665131967e1" z3="2.397133916003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471625076362e0" y3="1.703478655431e1" z3="2.834563776417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266152880985e0" y3="1.778174402590e1" z3="2.263417800852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261408113441e0" y3="1.916777316010e1" z3="2.906160135618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502616327054e0" y3="1.987928716067e1" z3="2.721044461244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900578095989e0" y3="1.700999149403e1" z3="3.257770164780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703690260824e0" y3="1.773835380599e1" z3="3.903719433868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715906455858e0" y3="1.916819650231e1" z3="3.261975955396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943852575011e0" y3="1.988420921225e1" z3="2.006798043192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399402719252e0" y3="1.698452292627e1" z3="-7.408133126981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119478263507e0" y3="1.773456364298e1" z3="-2.395409275777e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161288742508e0" y3="1.918124703117e1" z3="1.750332367296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382135449380e0" y3="1.985835855919e1" z3="1.243812366615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846707885013e0" y3="1.703743949618e1" z3="7.629160598508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638795572812e0" y3="1.773904842005e1" z3="1.170595444646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628685687841e0" y3="1.913691619756e1" z3="1.492464025654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858907795965e0" y3="1.983843393827e1" z3="1.995254778144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229600149352e1" y3="1.699506543789e1" z3="-2.186710411881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105776482562e1" y3="1.772527952257e1" z3="4.789771566345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108128558197e1" y3="1.912731393787e1" z3="1.662765127094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231372537348e1" y3="1.985457324507e1" z3="1.689309695500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296963400e1" y3="1.703507350271e1" z3="2.241982531986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358081243631e1" y3="1.774855212886e1" z3="-1.491963691377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354367902272e1" y3="1.918677431264e1" z3="7.823072818130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475488773479e1" y3="1.988326125062e1" z3="2.936171668035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722430126611e1" y3="1.705080602340e1" z3="4.275165534617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599936485999e1" y3="1.775296422467e1" z3="3.027137622903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600324675580e1" y3="1.916738462407e1" z3="9.603121266164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721455466220e1" y3="1.984463372711e1" z3="2.683367140155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968462159999e1" y3="1.706093776945e1" z3="3.933138933886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845024525263e1" y3="1.776870582488e1" z3="4.250274819615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844286753601e1" y3="1.917582430147e1" z3="2.590497899404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966978286786e1" y3="1.989822065463e1" z3="2.052612754006e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339131832336e-1" y3="1.654815950013e1" z3="-1.401039148872e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.683098742612e0" y3="1.731702360358e1" z3="-1.296583834446e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300130167930e1" y3="1.736412145064e1" z3="-1.437398207692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356269136711e0" y3="1.418051724334e1" z3="-1.567233136245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042803140305e1" y3="1.515390692026e1" z3="-1.381948038442e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663932439134e1" y3="1.323659063942e1" z3="-1.292851648451e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.141387891403e0" y3="9.745695982495e0" z3="-1.353723195810e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905750972548e0" y3="8.813675757243e0" z3="-1.597970863179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355849688201e1" y3="9.858562096745e0" z3="-1.470279188283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.096032248478e0" y3="8.697303504801e0" z3="-1.553394639079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044601932466e1" y3="8.681257866417e0" z3="-1.483508869286e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789270504939e1" y3="6.799983076709e0" z3="-1.252592448999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774287385952e0" y3="2.642311897563e0" z3="-1.600222598073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.542145394526e0" y3="2.651392200337e0" z3="-1.537123431255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394212940056e1" y3="2.620701804931e0" z3="-1.392225792678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277526263909e0" y3="1.465629410016e0" z3="-1.480131396651e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778410889511e0" y3="1.520679200753e0" z3="-1.369441070785e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656866156960e1" y3="2.578027470934e-1" z3="-1.647305365475e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,-.0088,.0047;-1.1907,.6991,-.1373;-1.154,2.1461,-.3905;.0345,2.8962,.0059;2.5143,.0017,.0377;1.2681,.6815,-.2659;1.2771,2.1986,-.212;2.5162,2.874,.0974;4.9512,.0218,.0096;3.71,.7252,-.0537;3.6881,2.1483,-.0592;4.9125,2.8975,-.2399;7.3791,-.0092,-.0285;6.1837,.6939,-.1397;6.2186,2.148,-.3676;7.4038,2.878,.0517;9.8823,-.012,.1576;8.6534,.6874,-.1942;8.6633,2.1933,-.0633;9.8676,2.8582,.3926;12.3067,-.0027,.2415;11.0692,.7066,.2505;11.0688,2.1451,.3635;12.278,2.8685,.3704;14.7188,.021,-.0661;13.5174,.6998,.0922;13.4691,2.1541,-.0885;14.7418,2.9081,-.1789;17.2419,-.0248,-.3924;15.9346,.743,-.4412;15.9927,2.1735,-.1845;17.1925,2.8414,-.1096;19.6924,.0296,-.0398;18.4663,.7442,-.1973;18.425,2.1218,-.1984;19.6595,2.8867,-.3276;.0158,4.2454,.2983;-1.2344,4.9554,.3478;-1.2284,6.3806,.5335;.0012,7.0922,.5717;2.4953,4.2741,.3315;1.2554,4.977,.4372;1.2448,6.3747,.5348;2.4765,7.112,.4106;4.9364,4.2862,.1921;3.7186,4.9778,.3678;3.7286,6.4008,.3424;4.9262,7.0698,.1012;7.3878,4.2396,.2881;6.1502,4.9615,.2688;6.163,6.3831,.2048;7.3883,7.0517,.1138;9.8466,4.2587,.5639;8.6133,4.9571,.4711;8.6082,6.3637,.342;9.8495,7.0534,.2902;12.2979,4.2613,.5147;11.0754,4.9735,.6286;11.0579,6.394,.5054;12.305,7.1206,.419;14.7533,4.31,.2149;13.5448,4.9876,.4432;13.543,6.3996,.4987;14.7734,7.0995,.3938;17.2205,4.2731,.0403;15.9852,4.9911,.1771;15.978,6.3892,.2616;17.1894,7.1342,-.0218;19.6798,4.2735,.1237;18.4373,4.9391,.1479;18.4857,6.3885,.0171;19.6896,7.1072,.3987;-.023,8.4924,.4205;-1.2216,9.2235,.3958;-1.225,10.6577,.2688;-.0212,11.38,.0531;2.4558,8.4777,.2151;1.2015,9.1681,.0228;1.2161,10.6394,-.2167;2.4896,11.3607,-.0457;4.8975,8.4521,-.367;3.6302,9.2011,-.2593;3.6861,10.6557,-.0705;4.9145,11.3412,.0491;7.4154,8.4665,-.2462;6.157,9.2257,-.4336;6.1517,10.6488,-.0676;7.3611,11.319,.1054;9.8398,8.4481,-.1561;8.6216,9.2216,.0123;8.6126,10.5951,.0678;9.858,11.3137,.1004;12.3252,8.4553,.0619;11.116,9.189,-.3;11.0843,10.6434,-.0674;12.2877,11.3469,.0134;14.7984,8.5002,.1574;13.5658,9.1277,-.2202;13.5472,10.6833,-.2923;14.7811,11.3815,-.0073;17.2178,8.5618,.2477;15.9892,9.2413,.1492;15.9946,10.6688,.0581;17.2302,11.3442,.1573;19.6673,8.5148,.4157;18.4308,9.2337,.3491;18.4331,10.6598,.3333;19.6762,11.3681,.3169;-.0085,12.7616,-.0149;-1.2028,13.5043,.1685;-1.2258,14.9135,.1079;-.0217,15.6512,-.2721;2.4939,12.7565,.0182;1.252,13.4571,-.2944;1.2726,14.9352,-.3283;2.4861,15.634,.1056;4.9129,12.7532,.2189;3.691,13.4699,.1614;3.682,14.9074,.2234;4.9126,15.6055,.3247;7.3718,12.7404,.271;6.1475,13.4568,.3093;6.1505,14.8761,.3266;7.3789,15.5527,.239;9.8478,12.7241,.1982;8.6003,13.4437,.2553;8.5827,14.8489,.2011;9.8071,15.5844,-.1404;12.2954,12.7402,.2233;11.0663,13.416,.204;11.0912,14.8388,-.0949;12.3321,15.5697,.0722;14.733,12.7814,.1456;13.5297,13.4696,.2362;13.524,14.9059,.2221;14.7722,15.6381,.2968;17.2618,12.7848,-.054;15.9715,13.5336,-.0278;15.9972,14.9497,.3169;17.2189,15.6317,.3961;19.6853,12.7929,.2953;18.4797,13.5132,.2713;18.463,14.9103,.354;19.6916,15.6212,.3163;-.0009,17.1118,-.041;-1.2342,17.7821,.3484;-1.2211,19.1946,.3347;.0178,19.8867,.2397;2.4716,17.0348,.2835;1.2662,17.7817,.2263;1.2614,19.1678,.2906;2.5026,19.8793,.2721;4.9006,17.01,.3258;3.7037,17.7384,.3904;3.7159,19.1682,.3262;4.9439,19.8842,.2007;7.3994,16.9845,-.0741;6.1195,17.7346,-.0024;6.1613,19.1812,.175;7.3821,19.8584,.1244;9.8467,17.0374,.0763;8.6388,17.739,.1171;8.6287,19.1369,.1492;9.8589,19.8384,.1995;12.296,16.9951,-.2187;11.0578,17.7253,.0479;11.0813,19.1273,.1663;12.3137,19.8546,.1689;14.793,17.0351,.2242;13.5808,17.7486,-.1492;13.5437,19.1868,.0782;14.7549,19.8833,.0294;17.2243,17.0508,.4275;15.9994,17.753,.3027;16.0032,19.1674,.096;17.2146,19.8446,.0268;19.6846,17.0609,.3933;18.4502,17.7687,.425;18.4429,19.1758,.259;19.6698,19.8982,.2053;-.1339,16.5482,-1.401;6.6831,17.317,-1.2966;13.0013,17.3641,-1.4374;1.3563,14.1805,-1.5672;10.428,15.1539,-1.3819;16.6393,13.2366,-1.2929;1.1414,9.7457,-1.3537;6.9058,8.8137,-1.598;13.5585,9.8586,-1.4703;4.096,8.6973,-1.5534;10.446,8.6813,-1.4835;17.8927,6.8,-1.2526;-1.7743,2.6423,-1.6002;5.5421,2.6514,-1.5371;13.9421,2.6207,-1.3922;1.2775,1.4656,-1.4801;8.7784,1.5207,-1.3694;16.5687,.2578,-1.6473;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="190">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.622082407939e-3" y3="-8.774911208337e-3" z3="4.673735413616e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.190746241474e0" y3="6.991110925222e-1" z3="-1.372616370939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153977146898e0" y3="2.146075519864e0" z3="-3.904861551074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.454632834357e-2" y3="2.896171914396e0" z3="5.920090886893e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514342138744e0" y3="1.668226783315e-3" z3="3.773474719148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268097187157e0" y3="6.814584228600e-1" z3="-2.659372499117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277081133851e0" y3="2.198573979577e0" z3="-2.120149012644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516203030450e0" y3="2.873975499156e0" z3="9.738806667509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951193194650e0" y3="2.179564914842e-2" z3="9.551452565211e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710038290576e0" y3="7.251924168152e-1" z3="-5.373551871154e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688117415056e0" y3="2.148295706166e0" z3="-5.916694979571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912517382107e0" y3="2.897474903233e0" z3="-2.399132678340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379066585807e0" y3="-9.212133578507e-3" z3="-2.849126847758e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183684727360e0" y3="6.938695238170e-1" z3="-1.396732473286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218596620125e0" y3="2.148021072430e0" z3="-3.675772510791e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403802226637e0" y3="2.877993197385e0" z3="5.168652208142e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.882330896693e0" y3="-1.203836833824e-2" z3="1.576242749649e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653394121805e0" y3="6.874159959248e-1" z3="-1.941656741412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.663266469090e0" y3="2.193323171806e0" z3="-6.329027428151e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867622270697e0" y3="2.858216176175e0" z3="3.926353656313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230665835715e1" y3="-2.709195227739e-3" z3="2.415212797869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106917391029e1" y3="7.065829689045e-1" z3="2.504906622935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106876822025e1" y3="2.145073386276e0" z3="3.635338704464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227801692269e1" y3="2.868491364150e0" z3="3.704188429893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471883840314e1" y3="2.102805387173e-2" z3="-6.612280255394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351740768495e1" y3="6.998386225829e-1" z3="9.223098809760e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346905112536e1" y3="2.154121236541e0" z3="-8.845904852232e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474175845128e1" y3="2.908067090745e0" z3="-1.788634928666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724194136131e1" y3="-2.476408921296e-2" z3="-3.923809978967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593458134049e1" y3="7.429756819189e-1" z3="-4.412194072160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599265585480e1" y3="2.173491462710e0" z3="-1.844820800212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719252419236e1" y3="2.841444452560e0" z3="-1.095759678467e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969237198357e1" y3="2.964823204524e-2" z3="-3.980975408428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846631134652e1" y3="7.441883950459e-1" z3="-1.973180997143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842499598135e1" y3="2.121796138677e0" z3="-1.984198011008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965946780298e1" y3="2.886725851326e0" z3="-3.276041145620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576041379446e-2" y3="4.245443028595e0" z3="2.982809235675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234427513398e0" y3="4.955410059658e0" z3="3.477915202364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228367906422e0" y3="6.380614127304e0" z3="5.334978547283e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231221149528e-3" y3="7.092164019367e0" z3="5.716815033452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495264191976e0" y3="4.274082923296e0" z3="3.314689016346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255448515777e0" y3="4.976970740395e0" z3="4.372385833800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244831021670e0" y3="6.374710860586e0" z3="5.347850093259e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476501434666e0" y3="7.112027459154e0" z3="4.106079678189e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936418841793e0" y3="4.286177599148e0" z3="1.920588425794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.718570871638e0" y3="4.977782906101e0" z3="3.677808105527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728621065215e0" y3="6.400843261940e0" z3="3.424177332066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926224543545e0" y3="7.069810659419e0" z3="1.012308744812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387762529298e0" y3="4.239600916473e0" z3="2.880909674721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150207452948e0" y3="4.961499186318e0" z3="2.688169727823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163014284644e0" y3="6.383069956921e0" z3="2.048219834952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388303161147e0" y3="7.051730525702e0" z3="1.137719400691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846607226658e0" y3="4.258700606029e0" z3="5.639430440222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613309404836e0" y3="4.957088690227e0" z3="4.711026840179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608215546945e0" y3="6.363732029992e0" z3="3.419820998065e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849490106253e0" y3="7.053415215489e0" z3="2.902000114683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229786246186e1" y3="4.261284556493e0" z3="5.147453165349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107540964364e1" y3="4.973501160100e0" z3="6.286135207627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105794266181e1" y3="6.393973523312e0" z3="5.053796372870e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230501481543e1" y3="7.120552474644e0" z3="4.190457514295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475333081124e1" y3="4.309988800548e0" z3="2.149126194943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354481058387e1" y3="4.987558015646e0" z3="4.431733303698e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354304205201e1" y3="6.399551417088e0" z3="4.987188701478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477342654716e1" y3="7.099488715401e0" z3="3.938339143575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722054600829e1" y3="4.273080718425e0" z3="4.034431174703e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598520988969e1" y3="4.991075245106e0" z3="1.770752443854e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597803586816e1" y3="6.389181519700e0" z3="2.616330677423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.718939026594e1" y3="7.134170780622e0" z3="-2.178115785559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967976958495e1" y3="4.273501051163e0" z3="1.237196425007e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843728871472e1" y3="4.939057587099e0" z3="1.478757495099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848573346565e1" y3="6.388496853046e0" z3="1.707723734434e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968961776370e1" y3="7.107179336739e0" z3="3.987039619625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.301967889411e-2" y3="8.492394297649e0" z3="4.205425896776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221634160027e0" y3="9.223505183379e0" z3="3.957535338487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.224986167940e0" y3="1.065767972888e1" z3="2.687915026288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.124186789908e-2" y3="1.137997444418e1" z3="5.313676459791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455840132801e0" y3="8.477722925545e0" z3="2.150749545402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201457259161e0" y3="9.168133201995e0" z3="2.275816395077e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.216114834759e0" y3="1.063937525769e1" z3="-2.167249088408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489588532322e0" y3="1.136072969157e1" z3="-4.568124141260e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897458487930e0" y3="8.452079394556e0" z3="-3.670054796712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.630155041468e0" y3="9.201083698693e0" z3="-2.593014349116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686125461899e0" y3="1.065572544231e1" z3="-7.049238077503e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914526378834e0" y3="1.134118784700e1" z3="4.910803439330e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415441234793e0" y3="8.466463043367e0" z3="-2.462041931201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.156983591593e0" y3="9.225659088774e0" z3="-4.335909374057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151730173544e0" y3="1.064884882769e1" z3="-6.759089628575e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361096309835e0" y3="1.131899138806e1" z3="1.053581951562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839770182959e0" y3="8.448114671569e0" z3="-1.561498620117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621608446592e0" y3="9.221585558912e0" z3="1.227358629021e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612641555444e0" y3="1.059506420440e1" z3="6.780478407604e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857976380265e0" y3="1.131374803556e1" z3="1.004474410908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232524224579e1" y3="8.455291545508e0" z3="6.187742945430e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111598012389e1" y3="9.189021249870e0" z3="-2.999898112164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108425109734e1" y3="1.064340311524e1" z3="-6.742633620316e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228765319861e1" y3="1.134685216973e1" z3="1.335487054153e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479840147389e1" y3="8.500208964438e0" z3="1.573637366840e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356584965080e1" y3="9.127711571162e0" z3="-2.201685847625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354722361019e1" y3="1.068330336937e1" z3="-2.922988935613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478107720245e1" y3="1.138148757615e1" z3="-7.321298960376e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721784702389e1" y3="8.561841118793e0" z3="2.477380872589e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598924476572e1" y3="9.241270665372e0" z3="1.491968520838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599456251214e1" y3="1.066876787605e1" z3="5.810325605299e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723022416691e1" y3="1.134423737200e1" z3="1.573233196893e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966733553664e1" y3="8.514762422730e0" z3="4.156532749400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843077869700e1" y3="9.233676712057e0" z3="3.491184239030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843305635578e1" y3="1.065978640742e1" z3="3.333045409665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967623608952e1" y3="1.136811427519e1" z3="3.169101800686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.531140889906e-3" y3="1.276164870143e1" z3="-1.494713413084e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.202822732295e0" y3="1.350430689834e1" z3="1.684748243347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225789492460e0" y3="1.491353436220e1" z3="1.079085118083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.167930751143e-2" y3="1.565118688237e1" z3="-2.721108025691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493942910855e0" y3="1.275646138234e1" z3="1.815915893203e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251954313116e0" y3="1.345712774352e1" z3="-2.943632812561e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272573852016e0" y3="1.493519558123e1" z3="-3.282877253651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486075915762e0" y3="1.563402777510e1" z3="1.056362421095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912925775690e0" y3="1.275322402451e1" z3="2.188510935940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.690990793819e0" y3="1.346987902389e1" z3="1.613510117226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.681992438377e0" y3="1.490735283721e1" z3="2.233989492667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912649120059e0" y3="1.560545478984e1" z3="3.247165799241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.371838133466e0" y3="1.274039623571e1" z3="2.709695909314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147454615224e0" y3="1.345681183456e1" z3="3.093146016422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150503364429e0" y3="1.487606964905e1" z3="3.265563124618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378900457288e0" y3="1.555266596977e1" z3="2.389967876971e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847784944573e0" y3="1.272410051526e1" z3="1.982443794464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600338596401e0" y3="1.344367989338e1" z3="2.552673949684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.582746073125e0" y3="1.484889251229e1" z3="2.010950909631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.807063603334e0" y3="1.558437602026e1" z3="-1.404192401069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229540004171e1" y3="1.274024796269e1" z3="2.233466617598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106629653838e1" y3="1.341601299293e1" z3="2.039560178213e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109124870212e1" y3="1.483875659470e1" z3="-9.490538007614e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233207895453e1" y3="1.556972937661e1" z3="7.215540326055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473300136442e1" y3="1.278144433402e1" z3="1.456176149937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352970065098e1" y3="1.346958037611e1" z3="2.361807530300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352403148251e1" y3="1.490586096945e1" z3="2.220814433901e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477222991460e1" y3="1.563814146987e1" z3="2.967904290223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726181232240e1" y3="1.278484467019e1" z3="-5.399710492504e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597146243983e1" y3="1.353358908979e1" z3="-2.782429426166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599716987461e1" y3="1.494974951030e1" z3="3.168935800219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721890444964e1" y3="1.563165133422e1" z3="3.961224755528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968533789098e1" y3="1.279293874124e1" z3="2.953365392976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847967635244e1" y3="1.351324275880e1" z3="2.713114211858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846299085759e1" y3="1.491026568072e1" z3="3.540147099385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969157849366e1" y3="1.562120206559e1" z3="3.163089166387e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.171168653692e-4" y3="1.711184594164e1" z3="-4.102677918066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234160129510e0" y3="1.778207060049e1" z3="3.483992586809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221054556501e0" y3="1.919456802391e1" z3="3.346929045027e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.779711729580e-2" y3="1.988665131967e1" z3="2.397133916003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471625076362e0" y3="1.703478655431e1" z3="2.834563776417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266152880985e0" y3="1.778174402590e1" z3="2.263417800852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261408113441e0" y3="1.916777316010e1" z3="2.906160135618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502616327054e0" y3="1.987928716067e1" z3="2.721044461244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900578095989e0" y3="1.700999149403e1" z3="3.257770164780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.703690260824e0" y3="1.773835380599e1" z3="3.903719433868e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715906455858e0" y3="1.916819650231e1" z3="3.261975955396e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943852575011e0" y3="1.988420921225e1" z3="2.006798043192e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399402719252e0" y3="1.698452292627e1" z3="-7.408133126981e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119478263507e0" y3="1.773456364298e1" z3="-2.395409275777e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.161288742508e0" y3="1.918124703117e1" z3="1.750332367296e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.382135449380e0" y3="1.985835855919e1" z3="1.243812366615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846707885013e0" y3="1.703743949618e1" z3="7.629160598508e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638795572812e0" y3="1.773904842005e1" z3="1.170595444646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.628685687841e0" y3="1.913691619756e1" z3="1.492464025654e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858907795965e0" y3="1.983843393827e1" z3="1.995254778144e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229600149352e1" y3="1.699506543789e1" z3="-2.186710411881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105776482562e1" y3="1.772527952257e1" z3="4.789771566345e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108128558197e1" y3="1.912731393787e1" z3="1.662765127094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231372537348e1" y3="1.985457324507e1" z3="1.689309695500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296963400e1" y3="1.703507350271e1" z3="2.241982531986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.358081243631e1" y3="1.774855212886e1" z3="-1.491963691377e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354367902272e1" y3="1.918677431264e1" z3="7.823072818130e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475488773479e1" y3="1.988326125062e1" z3="2.936171668035e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722430126611e1" y3="1.705080602340e1" z3="4.275165534617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599936485999e1" y3="1.775296422467e1" z3="3.027137622903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600324675580e1" y3="1.916738462407e1" z3="9.603121266164e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721455466220e1" y3="1.984463372711e1" z3="2.683367140155e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968462159999e1" y3="1.706093776945e1" z3="3.933138933886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.845024525263e1" y3="1.776870582488e1" z3="4.250274819615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844286753601e1" y3="1.917582430147e1" z3="2.590497899404e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966978286786e1" y3="1.989822065463e1" z3="2.052612754006e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339131832336e-1" y3="1.654815950013e1" z3="-1.401039148872e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.683098742612e0" y3="1.731702360358e1" z3="-1.296583834446e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.300130167930e1" y3="1.736412145064e1" z3="-1.437398207692e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356269136711e0" y3="1.418051724334e1" z3="-1.567233136245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042803140305e1" y3="1.515390692026e1" z3="-1.381948038442e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.663932439134e1" y3="1.323659063942e1" z3="-1.292851648451e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.141387891403e0" y3="9.745695982495e0" z3="-1.353723195810e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.905750972548e0" y3="8.813675757243e0" z3="-1.597970863179e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.355849688201e1" y3="9.858562096745e0" z3="-1.470279188283e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.096032248478e0" y3="8.697303504801e0" z3="-1.553394639079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044601932466e1" y3="8.681257866417e0" z3="-1.483508869286e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789270504939e1" y3="6.799983076709e0" z3="-1.252592448999e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.774287385952e0" y3="2.642311897563e0" z3="-1.600222598073e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.542145394526e0" y3="2.651392200337e0" z3="-1.537123431255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394212940056e1" y3="2.620701804931e0" z3="-1.392225792678e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277526263909e0" y3="1.465629410016e0" z3="-1.480131396651e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778410889511e0" y3="1.520679200753e0" z3="-1.369441070785e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656866156960e1" y3="2.578027470934e-1" z3="-1.647305365475e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0096,-.0088,.0047;-1.1907,.6991,-.1373;-1.154,2.1461,-.3905;.0345,2.8962,.0059;2.5143,.0017,.0377;1.2681,.6815,-.2659;1.2771,2.1986,-.212;2.5162,2.874,.0974;4.9512,.0218,.0096;3.71,.7252,-.0537;3.6881,2.1483,-.0592;4.9125,2.8975,-.2399;7.3791,-.0092,-.0285;6.1837,.6939,-.1397;6.2186,2.148,-.3676;7.4038,2.878,.0517;9.8823,-.012,.1576;8.6534,.6874,-.1942;8.6633,2.1933,-.0633;9.8676,2.8582,.3926;12.3067,-.0027,.2415;11.0692,.7066,.2505;11.0688,2.1451,.3635;12.278,2.8685,.3704;14.7188,.021,-.0661;13.5174,.6998,.0922;13.4691,2.1541,-.0885;14.7418,2.9081,-.1789;17.2419,-.0248,-.3924;15.9346,.743,-.4412;15.9927,2.1735,-.1845;17.1925,2.8414,-.1096;19.6924,.0296,-.0398;18.4663,.7442,-.1973;18.425,2.1218,-.1984;19.6595,2.8867,-.3276;.0158,4.2454,.2983;-1.2344,4.9554,.3478;-1.2284,6.3806,.5335;.0012,7.0922,.5717;2.4953,4.2741,.3315;1.2554,4.977,.4372;1.2448,6.3747,.5348;2.4765,7.112,.4106;4.9364,4.2862,.1921;3.7186,4.9778,.3678;3.7286,6.4008,.3424;4.9262,7.0698,.1012;7.3878,4.2396,.2881;6.1502,4.9615,.2688;6.163,6.3831,.2048;7.3883,7.0517,.1138;9.8466,4.2587,.5639;8.6133,4.9571,.4711;8.6082,6.3637,.342;9.8495,7.0534,.2902;12.2979,4.2613,.5147;11.0754,4.9735,.6286;11.0579,6.394,.5054;12.305,7.1206,.419;14.7533,4.31,.2149;13.5448,4.9876,.4432;13.543,6.3996,.4987;14.7734,7.0995,.3938;17.2205,4.2731,.0403;15.9852,4.9911,.1771;15.978,6.3892,.2616;17.1894,7.1342,-.0218;19.6798,4.2735,.1237;18.4373,4.9391,.1479;18.4857,6.3885,.0171;19.6896,7.1072,.3987;-.023,8.4924,.4205;-1.2216,9.2235,.3958;-1.225,10.6577,.2688;-.0212,11.38,.0531;2.4558,8.4777,.2151;1.2015,9.1681,.0228;1.2161,10.6394,-.2167;2.4896,11.3607,-.0457;4.8975,8.4521,-.367;3.6302,9.2011,-.2593;3.6861,10.6557,-.0705;4.9145,11.3412,.0491;7.4154,8.4665,-.2462;6.157,9.2257,-.4336;6.1517,10.6488,-.0676;7.3611,11.319,.1054;9.8398,8.4481,-.1561;8.6216,9.2216,.0123;8.6126,10.5951,.0678;9.858,11.3137,.1004;12.3252,8.4553,.0619;11.116,9.189,-.3;11.0843,10.6434,-.0674;12.2877,11.3469,.0134;14.7984,8.5002,.1574;13.5658,9.1277,-.2202;13.5472,10.6833,-.2923;14.7811,11.3815,-.0073;17.2178,8.5618,.2477;15.9892,9.2413,.1492;15.9946,10.6688,.0581;17.2302,11.3442,.1573;19.6673,8.5148,.4157;18.4308,9.2337,.3491;18.4331,10.6598,.3333;19.6762,11.3681,.3169;-.0085,12.7616,-.0149;-1.2028,13.5043,.1685;-1.2258,14.9135,.1079;-.0217,15.6512,-.2721;2.4939,12.7565,.0182;1.252,13.4571,-.2944;1.2726,14.9352,-.3283;2.4861,15.634,.1056;4.9129,12.7532,.2189;3.691,13.4699,.1614;3.682,14.9074,.2234;4.9126,15.6055,.3247;7.3718,12.7404,.271;6.1475,13.4568,.3093;6.1505,14.8761,.3266;7.3789,15.5527,.239;9.8478,12.7241,.1982;8.6003,13.4437,.2553;8.5827,14.8489,.2011;9.8071,15.5844,-.1404;12.2954,12.7402,.2233;11.0663,13.416,.204;11.0912,14.8388,-.0949;12.3321,15.5697,.0722;14.733,12.7814,.1456;13.5297,13.4696,.2362;13.524,14.9059,.2221;14.7722,15.6381,.2968;17.2618,12.7848,-.054;15.9715,13.5336,-.0278;15.9972,14.9497,.3169;17.2189,15.6317,.3961;19.6853,12.7929,.2953;18.4797,13.5132,.2713;18.463,14.9103,.354;19.6916,15.6212,.3163;-.0009,17.1118,-.041;-1.2342,17.7821,.3484;-1.2211,19.1946,.3347;.0178,19.8867,.2397;2.4716,17.0348,.2835;1.2662,17.7817,.2263;1.2614,19.1678,.2906;2.5026,19.8793,.2721;4.9006,17.01,.3258;3.7037,17.7384,.3904;3.7159,19.1682,.3262;4.9439,19.8842,.2007;7.3994,16.9845,-.0741;6.1195,17.7346,-.0024;6.1613,19.1812,.175;7.3821,19.8584,.1244;9.8467,17.0374,.0763;8.6388,17.739,.1171;8.6287,19.1369,.1492;9.8589,19.8384,.1995;12.296,16.9951,-.2187;11.0578,17.7253,.0479;11.0813,19.1273,.1663;12.3137,19.8546,.1689;14.793,17.0351,.2242;13.5808,17.7486,-.1492;13.5437,19.1868,.0782;14.7549,19.8833,.0294;17.2243,17.0508,.4275;15.9994,17.753,.3027;16.0032,19.1674,.096;17.2146,19.8446,.0268;19.6846,17.0609,.3933;18.4502,17.7687,.425;18.4429,19.1758,.259;19.6698,19.8982,.2053;-.1339,16.5482,-1.401;6.6831,17.317,-1.2966;13.0013,17.3641,-1.4374;1.3563,14.1805,-1.5672;10.428,15.1539,-1.3819;16.6393,13.2366,-1.2929;1.1414,9.7457,-1.3537;6.9058,8.8137,-1.598;13.5585,9.8586,-1.4703;4.096,8.6973,-1.5534;10.446,8.6813,-1.4835;17.8927,6.8,-1.2526;-1.7743,2.6423,-1.6002;5.5421,2.6514,-1.5371;13.9421,2.6207,-1.3922;1.2775,1.4656,-1.4801;8.7784,1.5207,-1.3694;16.5687,.2578,-1.6473;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6399878</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6404733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272058</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6619143</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6345930</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0361533</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6388903</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6395734</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6395593</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6386799</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289948</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6397814</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6386110</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287135</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6396642</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6388430</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285012</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6397191</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6391724</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285020</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6397346</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6393564</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285328</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6397372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6396130</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0285490</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.639538</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.598574937816e-3 5.122575710285e-3 2.470598174139e-3 -1.455304601090e-2 -5.609594381897e-3 -5.853847203749e-3 1.550334876078e-3 1.024067031887e-2 5.230260518691e-3 4.446431786111e-3 -2.396947462833e-2 -1.486920578660e-3 3.417648861809e-2 -1.165071770749e-2 8.217209653887e-3 -7.648576463128e-4 7.851425857593e-3 -3.664034904579e-3 -3.286495587119e-2 1.082423948521e-2 -5.422282364310e-3 6.968105518223e-3 -1.606716834132e-2 -3.285885060252e-3 3.341394726654e-2 1.837261044371e-2 1.614742016481e-2 -1.133339714227e-2 -9.735026196074e-3 7.570014472918e-4 2.104259651308e-2 7.136003703243e-3 -1.458200019688e-2 -3.621321790934e-3 1.412963519288e-2 -9.410853727269e-3 -1.608723759928e-2 2.905857970201e-3 -6.240219684071e-3 -7.442971025863e-4 -1.559563441974e-2 2.431292301777e-2 -3.487561067872e-3 7.421106401469e-4 1.733690531781e-2 1.941463249330e-3 -6.282272934411e-3 1.003369360079e-2 -2.299557609083e-2 -7.160901296805e-4 
-9.535718433690e-3 -3.786185528066e-3 -4.620297363948e-3 7.004385253600e-3 -8.953549122186e-3 -1.341353456422e-2 1.493743992512e-2 -5.861908158724e-3 -1.303908424743e-3 -4.879182455825e-4 -2.273277651705e-2 1.346769812541e-4 2.205546551675e-2 -1.134875462227e-2 8.895548520824e-3 4.778577250909e-3 -1.733414578039e-2 -4.376820490998e-3 -6.286723036091e-3 1.428710018905e-2 -2.929368233414e-2 3.097949817342e-3 -1.332980879550e-2 3.293468605644e-3 2.090624848361e-3 1.280101538449e-2 1.314947586732e-2 -9.505366895556e-3 2.288280655173e-2 1.237629999744e-2 -1.063286393058e-2 -3.438583315864e-2 1.879037138009e-2 7.652535007213e-3 -3.996767487954e-2 1.032373305376e-2 -4.590187353156e-4 1.122164897389e-3 7.017885430075e-3 -1.118985008598e-2 6.551944102502e-3 -1.144952447915e-2 -3.164686659111e-2 -1.011173678094e-2 1.452334200755e-2 -2.442861704662e-2 2.516480009363e-2 -8.481672984233e-3 -1.866268593849e-3 -3.670916244733e-3 -5.001626650557e-3 -3.970227008714e-3 8.933138756190e-3 -1.596754642812e-3 1.986180536362e-3 
-1.462162344437e-2 -2.662091031197e-3 3.450556599621e-2 -1.887033989348e-2 -1.406217043181e-2 -3.050969642742e-3 3.194902164284e-2 1.360927201438e-2 -1.522307994051e-2 -6.262577766916e-3 6.413808476066e-3 -8.174724476382e-3 3.408818905751e-3 9.343607465709e-3 -5.325753801728e-3 -3.526493483955e-2 1.660190093289e-2 2.255235914715e-2 3.423801981134e-2 7.581825532903e-3 8.067779437845e-3 -9.660380236132e-3 -8.161923280383e-3 -1.031522269422e-2 1.503899167929e-2 -2.236404536638e-2 -4.463857978902e-3 -4.754262591709e-2 -9.409089005363e-3 -1.601480826185e-2 6.991374384447e-2 -1.865032436749e-2 4.590071592238e-3 -1.333671150999e-2 -5.980889958930e-3 6.874832505025e-3 3.393488581551e-2 1.846726661238e-2 -1.305680673771e-2 -3.896459013826e-3 1.274387991413e-2 -7.166356141141e-3 3.138889398647e-2 -6.614260907643e-3 3.777398474814e-3 1.487040495908e-2 1.893029668592e-2 -6.678391879936e-3 2.437750324578e-3 -1.970806195500e-2 -2.989501002544e-3 1.175386902732e-2 1.364375532537e-2 1.033277166153e-2 -1.839989429760e-2 
2.433326409524e-2 -5.942263736901e-3 3.575700878765e-2 -1.106360526543e-2 7.213927100457e-3 -1.510613133028e-2 1.890808671915e-2 1.686121599487e-3 3.104215351407e-3 -4.683591891840e-4 1.050019645721e-2 -1.030809046987e-2 2.465079209926e-3 5.479745966757e-3 -7.073781193202e-3 2.105529420892e-2 -2.602353628964e-2 6.537269795285e-3 -1.070825126115e-2 6.227716596879e-3 -1.157060990527e-2 -1.378578591759e-2 1.567765667398e-2 2.614840065220e-2 6.885301271121e-3 -1.738705379211e-2 -2.953229721245e-3 -6.662801533410e-3 -9.856521891835e-3 1.085334315970e-2 -3.187192167313e-2 -7.581326647132e-5 1.749265071985e-3 -1.900931977790e-2 2.331344871582e-2 9.642515525640e-3 -9.498964930107e-3 6.794867906503e-3 -3.915695055051e-2 3.147822486924e-2 2.232643053697e-2 3.379589105572e-2 -1.014888554479e-3 1.110747489014e-2 -6.517493031435e-2 1.479888716850e-2 -9.800668050935e-3 -4.165247034829e-3 -2.685633416925e-3 -8.723350333091e-3 1.469516824185e-2 -3.538692786610e-2 -2.295662334814e-2 1.461740597786e-2 7.897285984589e-3 
-2.309925966289e-2 -9.726328784076e-3 -1.298494539134e-2 -9.956671869846e-3 -3.975101481025e-3 2.391598899389e-2 1.874828652329e-2 -4.914063630683e-3 3.573519217230e-3 2.653705822903e-2 7.826935377030e-3 -1.516913301690e-2 3.024678687807e-2 7.019919920671e-3 1.439608016485e-2 -2.538554233905e-2 -1.422152692054e-3 -9.654956523028e-3 -1.878415691711e-2 -2.644216728338e-3 1.899092125060e-2 -3.894312177372e-3 4.870643918323e-3 -3.826300747958e-2 -1.104171488740e-2 1.172631224567e-2 1.186046560649e-2 -2.394920285150e-2 -1.693436512457e-2 9.142075377376e-3 -2.443098557712e-2 -2.683181690655e-2 -1.613343369831e-3 -1.073822350958e-3 1.522261556991e-3 -3.008812093051e-2 7.338542631342e-3 -2.318392159624e-2 1.926125493154e-2 -2.618685107933e-2 1.655909933091e-3 -1.013806118607e-2 2.653398876078e-2 3.993823648590e-2 -1.285113972594e-2 -1.835270761266e-2 4.478614717223e-3 -4.989697668955e-3 -2.614782927437e-2 -2.004897370598e-3 1.795113410666e-2 -1.839959547037e-2 2.293330192775e-2 -1.277153359203e-2 4.370735474604e-3 
-3.418811111323e-3 -1.242141769021e-2 4.714753878611e-3 -3.283589594212e-2 1.571304032941e-2 -1.995474118616e-3 1.228185653372e-2 3.311644735918e-3 -7.120800759308e-4 -1.285217477264e-2 -6.539272821299e-3 -1.635400146973e-3 5.189223940003e-2 -5.793145515222e-3 4.179884718698e-3 5.121062495253e-4 -7.408816748350e-3 -6.936061108711e-3 -9.338653920829e-3 3.432184354201e-2 -2.704078485723e-2 -1.221338071329e-2 -9.858079805977e-3 -3.722176145415e-4 -3.113544134532e-2 2.732407259195e-2 -9.483964123813e-3 9.029907489020e-3 -1.904868852687e-2 -1.662684750274e-2 -2.568897064782e-2 -1.509555597989e-2 -1.269202516592e-3 1.722218374274e-2 2.126876659541e-2 -3.167364520598e-3 -4.180631226045e-2 9.286432383939e-3 7.077804396839e-3 1.923668294281e-2 -8.348736046904e-4 -6.222607306026e-3 -4.564744556032e-2 -1.888206482150e-2 2.260593157310e-2 1.355780699281e-2 3.173299655673e-2 1.282586065348e-2 -3.165249725359e-2 -1.041896546863e-2 7.906787199598e-3 1.755114373867e-2 -3.238950879586e-3 2.629374987110e-2 1.295988038228e-2 
8.502940778099e-3 4.086961562776e-3 -3.319883730918e-2 1.205283580248e-2 -2.705788717670e-3 -1.230939820407e-2 -3.859247402086e-2 -6.372693016002e-3 -1.218556494355e-2 -5.257429019015e-3 3.241310555701e-2 -2.900091796614e-2 2.076535192807e-2 1.279795274431e-2 3.889567161201e-4 -3.734077645940e-2 -8.808243401036e-3 1.193909142984e-2 3.361592663566e-2 9.918970000343e-3 -1.718526992908e-2 2.665776422765e-2 -2.328758009889e-2 -2.341580490259e-3 2.464625439623e-2 -1.368169351024e-3 3.662683891814e-3 -2.545235128307e-2 1.994760436026e-2 1.195188837438e-2 -1.626509092649e-2 -4.254543947036e-3 2.539710551677e-5 1.383158363269e-2 8.601402362012e-3 1.110119600112e-2 -2.184835827863e-2 -1.379768698849e-2 3.862639308532e-3 1.100927894164e-2 1.985781027804e-3 -1.352630912046e-2 4.962319878110e-4 -9.866262479605e-4 1.990771632330e-2 -2.195114405501e-2 -1.888817626490e-2 1.645597918960e-2 2.088914723660e-2 -4.001984323913e-2 -1.476488989836e-2 -1.349625824413e-2 -6.663336012904e-3 -1.357181567328e-2 -9.512903855129e-3 
4.023910483282e-3 4.175907855798e-2 -1.276960852427e-2 5.721991418805e-4 1.554063258588e-2 2.384820632125e-3 -8.902216216413e-3 -2.379002696349e-2 -3.226806265697e-2 -1.105413862015e-2 4.844231201801e-3 -4.829344456673e-3 1.126666601196e-2 2.320588671822e-3 8.785779918135e-3 -1.476656121711e-2 9.723053747425e-3 -8.350825003327e-3 4.187694694685e-2 -1.915227148020e-2 2.449212842062e-3 2.600432757944e-3 1.569189015122e-2 -2.685843741860e-2 2.978163878076e-2 -7.519953344645e-4 -1.114365495860e-2 1.509945815384e-3 -2.609084058224e-2 1.362932525262e-3 2.193878583618e-2 6.171195786654e-3 1.749268242281e-2 1.826817103597e-2 4.146109397717e-3 3.209280533138e-3 -1.026954285257e-2 -8.315045118146e-3 1.005983828488e-2 -1.071111496011e-2 3.974611905623e-2 -1.315242541622e-2 5.807701961692e-3 3.141691001620e-2 1.359831786676e-2 -3.577070879879e-3 -9.223127747562e-3 -1.681080092160e-4 1.246508913787e-3 9.807252422068e-3 2.959844486384e-2 -7.610036705163e-3 2.389663299168e-2 -9.290340598430e-4 2.213903108529e-2 
7.514657900504e-3 1.555934785625e-2 -4.190637780600e-3 -3.195715373660e-3 1.041584567051e-2 -1.065219104211e-2 -1.236721390044e-2 -5.321292607936e-3 1.370336672892e-2 -5.815807445559e-3 -1.135578651533e-2 -1.384125768269e-2 -1.243125756968e-2 9.442843328323e-3 -1.176822472623e-2 1.919367270912e-2 -5.219358353922e-2 -3.401378825420e-3 1.864456786140e-2 -9.225620274123e-3 -1.226941110989e-2 2.587509132827e-2 -1.271002034134e-2 -1.231733493445e-2 2.015975719221e-3 2.856332343727e-2 -1.030409876022e-2 1.652812113849e-2 -1.351160061326e-2 -1.276697713243e-2 -4.633910291957e-3 1.968202754964e-3 -1.424608636131e-3 -1.049147772268e-2 2.480605897839e-2 -3.792120038719e-3 -4.322146472366e-3 3.188703239324e-2 1.113798306994e-2 -2.216087141133e-2 1.202601967127e-2 1.887369229331e-2 -1.835012515814e-3 5.628184674181e-3 -1.151741027152e-2 -2.711266990502e-2 1.380133752034e-2 1.125287633307e-2 1.617065187956e-2 -1.482389660288e-2 2.072165446541e-2 -3.308840618426e-2 8.812442729590e-3 2.088871963165e-2 1.540892280633e-2 
4.369145904598e-2 -1.763840319226e-2 2.342972936897e-2 1.418248119456e-2 1.428681717964e-2 -3.146229226052e-3 8.722052578556e-4 -2.116151940243e-2 -2.217152239449e-3 1.097177280076e-2 2.039941940567e-2 -7.561049492455e-3 -8.616894918078e-3 2.305631094215e-2 -3.299369759353e-3 9.124534526302e-4 6.254052823260e-3 -3.913175106416e-2 1.915056731942e-2 -4.446992944758e-3 2.113107491973e-2 -1.466903583861e-2 -2.006839673580e-2 -1.783701140517e-2 9.144321383445e-4 -4.595189644289e-3 -1.377749015070e-2 -3.084642048909e-3 1.419705672708e-2 9.092128558742e-3 2.245037453583e-2 2.086758193653e-2 1.270675021150e-2 -3.967641607125e-2 4.617058809465e-3 1.945271677861e-2 1.275925980561e-2 2.000827946476e-3 -2.323513900194e-2 -1.005628124741e-2 4.038264288955e-3 1.984530742232e-2 -9.492033537174e-3 1.450976253219e-2 4.124312518169e-3 1.297954789195e-4 2.969413796468e-3 -1.046484211132e-3 -5.366716706451e-3 1.760950005756e-2 -1.633709544836e-2 1.511780720616e-2 -1.201310153267e-2 3.515615723978e-2 1.498820718849e-2 
1.797788019685e-2 -4.621623466970e-3 3.035311589902e-2 -6.055262616199e-2 1.114850509230e-3 -6.896964837245e-3 2.673948398069e-2 -5.388259214321e-3 1.492750069099e-2 -1.531693929619e-2 3.453249434923e-3 -3.618787103779e-2 -5.665271077022e-3 -1.922494778322e-2 1.419260660595e-2 -1.560757935046e-2 -2.002854174717e-2 1.530210657068e-2 -1.518036346283e-2 6.009838939868e-3 1.571830144562e-2 1.913347738150e-2 1.404869622151e-2 1.168069036991e-3 1.808029261495e-2 -1.826021035665e-2 1.106222870941e-3 2.565043265278e-2 -9.898517733622e-3 1.669202452174e-2 1.712377221628e-2 -2.561131629030e-2 -3.343700781330e-3 -2.802780104382e-2 9.768677546091e-3 -6.870641250995e-3 1.480943914003e-2 -1.609413730414e-2 3.932897702818e-3 1.772343428249e-2 2.355501181268e-2 -6.246759410572e-4 2.004819930492e-2 4.933869164940e-3 -1.179993923433e-2 6.864407727076e-3 9.979639067183e-3 -1.791249299083e-2 -2.099946033665e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.666055674451e-2 9.596684858536e-2 2.192849553975e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.991374384447e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.736019204507e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.991374384447e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015898180604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953633912198e-1 5.086597274628e-1 4.662501598484e-1 7.495580671011e-1 4.555773829137e-1 4.988523354715e-1 1.901353731108e-1 4.877315385650e-1 4.884306507900e-2 3.133385279490e-2 6.902282938514e-3 3.122125370001e-2 4.546975039822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022532068472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.028041362984e-1 5.036213184447e-1 4.684930709619e-1 7.634881278037e-1 4.583983464043e-1 4.724740069314e-1 1.833945247273e-1 5.074142287417e-1 4.622192578039e-2 2.654007802329e-2 5.733431628224e-3 3.506315503552e-2 4.888571769109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989149943093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907835976819e-1 5.852638802657e-1 3.921322708106e-1 5.811584789204e-1 4.016516482313e-1 5.358426888860e-1 3.049078587437e-1 5.086963494232e-1 4.957274551841e-2 6.447331564130e-2 6.172746333252e-2 5.659694394057e-2 5.634270169699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033357121508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.161619353766e-1 4.987351360046e-1 4.703572858527e-1 7.513619444591e-1 4.930201363171e-1 4.931083032397e-1 1.958077310952e-1 4.556925325241e-1 4.795316841868e-2 2.827813303421e-2 1.252460397679e-2 2.582185830755e-2 4.453435290188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012890315630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951646590514e-1 5.087296065535e-1 4.560483513560e-1 7.557914314412e-1 4.581347119577e-1 5.008293420810e-1 1.901026225010e-1 4.874838285639e-1 4.755581151121e-2 3.028681134241e-2 6.805586613554e-3 2.950827816981e-2 4.644927448738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996814618225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.000950798975e-1 5.810669177987e-1 4.047169397409e-1 5.919476059617e-1 3.973546520649e-1 4.866269184535e-1 2.940027421123e-1 5.560068065427e-1 5.624739330910e-2 5.549258291339e-2 6.074906184060e-2 6.286119969786e-2 4.964671789138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983875851474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970619467644e-1 5.836980305482e-1 3.970445446385e-1 5.834117792668e-1 3.885335740103e-1 4.990034246327e-1 2.886476048329e-1 5.638517890632e-1 5.352198318154e-2 5.034060684904e-2 6.440700915954e-2 6.415733732125e-2 5.019622120573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017361956583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.906531399901e-1 5.102114216401e-1 4.578531376368e-1 7.584666467219e-1 4.591644819189e-1 4.966514796005e-1 1.926033838310e-1 4.877312147993e-1 4.758055769305e-2 3.153320074995e-2 7.097107949052e-3 3.082325130446e-2 4.699293274774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989241750190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804675940250e-1 5.175602341960e-1 4.568191515744e-1 7.507933929262e-1 4.330238814205e-1 4.959633383188e-1 1.813426697630e-1 5.108994870853e-1 4.707621594865e-2 3.056340322942e-2 3.887781064038e-3 3.421086674771e-2 4.663373389130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998686783236e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760828802741e-1 5.202886145806e-1 4.441014256745e-1 7.531889616399e-1 4.533360073493e-1 5.029468882340e-1 1.795083381937e-1 5.015106656384e-1 4.661327483482e-2 3.499859009229e-2 3.441580607217e-3 3.420151274039e-2 4.846804337655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009090155585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954092458445e-1 5.097315452902e-1 4.283987802441e-1 7.479793681948e-1 4.725608429645e-1 5.158361229433e-1 1.881266166009e-1 4.852639100624e-1 4.656061995039e-2 3.479430033118e-2 6.460179581231e-3 2.890161187314e-2 4.906701170430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973737223191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.925802244574e-1 5.841569527350e-1 4.081454633980e-1 5.705188159039e-1 3.818881269838e-1 5.384691717363e-1 2.980597466613e-1 5.222798778979e-1 4.948078701127e-2 5.661559493185e-2 6.789009636261e-2 5.308251006829e-2 5.056985504369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019384573081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982321420990e-1 5.062251928618e-1 4.625581921663e-1 7.690617273369e-1 4.517493351254e-1 4.984262129188e-1 1.797449036194e-1 4.917515320928e-1 4.821642598681e-2 3.175299809994e-2 4.360616027431e-3 3.043469848835e-2 4.687059625762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019960311463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012684238210e-1 5.048150262197e-1 4.674828095403e-1 7.599002926728e-1 4.616692002137e-1 4.731793002246e-1 1.835265949022e-1 5.062542933304e-1 4.536111182341e-2 2.700438331945e-2 5.301370783801e-3 3.559565820170e-2 4.860184640961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996546900364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929196276395e-1 5.824585668379e-1 3.955544643112e-1 5.929206720114e-1 4.106935971518e-1 5.318636700220e-1 3.044644466969e-1 4.968964383019e-1 5.040915432497e-2 6.348354399781e-2 5.972955212303e-2 5.800703653881e-2 5.714613040660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033249264770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.156329776404e-1 4.982682386833e-1 4.679177353323e-1 7.546659316591e-1 4.802733811768e-1 4.951842687475e-1 1.976203546819e-1 4.634326932754e-1 4.770863217391e-2 2.963763049021e-2 1.132126602671e-2 2.554598289530e-2 4.604017198692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013214523325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952444468115e-1 5.097690129469e-1 4.532682109980e-1 7.556321397315e-1 4.681816477918e-1 5.056408980790e-1 1.849327859507e-1 4.794841058050e-1 4.728011258315e-2 3.283793878303e-2 5.878892225718e-3 2.858942515468e-2 4.647490646362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993024389449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972248898699e-1 5.827045270274e-1 3.902346271575e-1 6.002114322523e-1 3.972178732804e-1 4.957939787446e-1 2.921551153888e-1 5.528801271534e-1 5.811026665286e-2 5.853579659096e-2 5.678125083586e-2 6.083755763064e-2 5.033694686462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979823410949e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961384314331e-1 5.843342651622e-1 4.075867390754e-1 5.654484746906e-1 3.918593471903e-1 4.981551115881e-1 2.965835988598e-1 5.591725300285e-1 5.129408484524e-2 4.686736454568e-2 6.893383949469e-2 6.470523452551e-2 4.874438950976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012939215771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.900351993448e-1 5.114958400341e-1 4.621984017620e-1 7.475497452381e-1 4.665002635376e-1 4.971553933649e-1 1.977891175100e-1 4.785552109056e-1 4.772823168304e-2 3.055488232167e-2 8.378641172030e-3 2.927206222023e-2 4.572622667701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997270625001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787090002749e-1 5.184517240225e-1 4.475810750258e-1 7.600724219781e-1 4.445963313949e-1 5.063321096664e-1 1.750362704112e-1 5.024092273246e-1 4.793937313969e-2 3.255210976036e-2 2.124444197492e-3 3.461530075738e-2 4.685123704796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999830897847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823891648674e-1 5.165294294491e-1 4.444152282652e-1 7.556325165284e-1 4.498514177702e-1 5.003508110377e-1 1.788768508567e-1 5.060412040765e-1 4.559771286202e-2 3.344359165797e-2 3.017824622873e-3 3.484393610121e-2 4.884120975224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994617893470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782815571865e-1 5.195988270696e-1 4.381081857803e-1 7.479055258831e-1 4.471371062028e-1 5.058894890582e-1 1.811579113540e-1 5.087318705680e-1 4.561082678880e-2 3.338328500497e-2 2.993687519856e-3 3.563744338513e-2 5.018217766894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015628255754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.944707166766e-1 5.097790368670e-1 4.515795365560e-1 7.529871672788e-1 4.881721929371e-1 5.034191770125e-1 1.898966850358e-1 4.651524212890e-1 4.662117321257e-2 3.228986086347e-2 8.342588495630e-3 2.659940714502e-2 4.631829238405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011325223070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976615567219e-1 5.081159117661e-1 4.519024626381e-1 7.382162088777e-1 4.728673961603e-1 5.014469884417e-1 1.957986112703e-1 4.827714040252e-1 4.651514752764e-2 3.410360774643e-2 7.558752331956e-3 2.716168445807e-2 4.720549110497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024416729813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990717378569e-1 5.052210181711e-1 4.658355544623e-1 7.719558233431e-1 4.552766825398e-1 4.781618219313e-1 1.802385432869e-1 5.063925662800e-1 4.653635256420e-2 2.656061670380e-2 5.372853928005e-3 3.476784930076e-2 4.902530944490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985572229829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937898431681e-1 5.871153054317e-1 3.874060301147e-1 5.596827564842e-1 4.265832840506e-1 5.426826859551e-1 3.006546327321e-1 5.059345240108e-1 4.699501534314e-2 6.388833360899e-2 6.846648878394e-2 4.978914123280e-2 5.258418891291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974515913598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.885439175124e-1 5.891959587180e-1 4.014859813240e-1 5.942382945172e-1 3.653877824754e-1 5.412372824091e-1 2.849804218155e-1 5.296910710171e-1 5.239990865216e-2 5.404242733311e-2 5.433815501988e-2 6.597369788077e-2 5.300101492317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982909292620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989835493746e-1 5.801428427808e-1 4.045575541137e-1 5.851891778154e-1 3.992993739763e-1 5.335382975353e-1 2.960911009497e-1 5.074638430716e-1 5.004471536864e-2 5.712040702072e-2 6.439221368433e-2 5.446191718156e-2 5.162429974756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992144794389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952514652246e-1 5.808924691533e-1 3.985634774758e-1 5.881708241264e-1 4.065545093477e-1 5.314503394739e-1 3.020128302351e-1 5.041400560769e-1 5.029035415099e-2 6.451154224130e-2 6.083632681979e-2 5.466222876022e-2 5.480837130285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033236486161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.164467214632e-1 4.968475210655e-1 4.647265144064e-1 7.800955678264e-1 4.636597324320e-1 4.759861393189e-1 1.739135968063e-1 5.015529445559e-1 4.701659903865e-2 2.673447356958e-2 6.000684985406e-3 3.195009745758e-2 4.830589323509e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000103204954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765590974574e-1 5.174005580529e-1 4.482525934507e-1 7.540812864482e-1 4.463285481531e-1 4.965805533518e-1 1.831035181922e-1 5.088867307770e-1 4.632447858962e-2 3.386071505547e-2 2.647820153854e-3 3.784536721465e-2 4.823193805678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994456457038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792901319577e-1 5.175020307269e-1 4.573342006801e-1 7.465916704762e-1 4.372444831514e-1 4.939364768182e-1 1.855719634625e-1 5.107786117978e-1 4.690065704187e-2 3.198850387125e-2 4.380550272069e-3 3.600423157684e-2 4.693294520531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011984418722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929885649328e-1 5.098535703183e-1 4.400936661074e-1 7.558268096881e-1 4.709063707723e-1 5.158052069275e-1 1.849957837758e-1 4.779748789281e-1 4.962592824983e-2 3.504077868142e-2 5.355472468522e-3 2.772327093191e-2 4.579411694003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009821009315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977146037082e-1 5.079852616141e-1 4.420159599005e-1 7.598855719020e-1 4.628519990249e-1 5.149588336646e-1 1.795471422664e-1 4.825834315340e-1 4.981951764908e-2 3.363416996489e-2 4.729793507176e-3 2.856894045319e-2 4.552578412629e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974771650667e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909571525908e-1 5.859973730926e-1 4.050712403774e-1 5.741209757423e-1 3.842567258361e-1 5.358655783201e-1 2.975625530154e-1 5.229937020819e-1 5.065393002966e-2 5.663679805533e-2 6.475616026198e-2 5.515232182710e-2 5.074713943687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995751819418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809626411471e-1 5.158233254384e-1 4.620026770146e-1 7.498331183880e-1 4.463639461514e-1 4.917801934840e-1 1.886138823312e-1 4.951924030772e-1 4.802071953490e-2 3.394270433939e-2 5.180815387415e-3 3.271964050188e-2 4.531575262292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997491243349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835624960985e-1 5.148929550098e-1 4.510306120974e-1 7.582454791204e-1 4.552950067985e-1 4.917075141569e-1 1.815641223061e-1 4.985075978134e-1 4.628257583074e-2 3.140021710137e-2 4.646335696217e-3 3.363234948963e-2 4.672398182957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000297404373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801718869243e-1 5.177237972726e-1 4.500034826477e-1 7.602213352334e-1 4.585522886540e-1 4.967617921822e-1 1.759811176895e-1 4.962581788222e-1 4.621001430817e-2 3.397954165135e-2 2.763082049460e-3 3.378334362854e-2 4.788754330949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996121524012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830297579387e-1 5.166525963348e-1 4.549797901822e-1 7.630840244938e-1 4.443138936714e-1 4.963366256749e-1 1.723728123581e-1 5.014052886849e-1 4.760490160105e-2 3.500532353759e-2 1.931484290263e-3 3.280151948095e-2 4.660350576350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000860757709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830351584417e-1 5.146233654997e-1 4.523703727767e-1 7.640670779433e-1 4.475767195190e-1 4.923829197794e-1 1.772056631347e-1 5.046964528063e-1 4.588793200383e-2 3.415491970414e-2 3.515406553215e-3 3.362752010294e-2 4.771724944466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997886215623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873734286264e-1 5.137456184490e-1 4.511253716137e-1 7.646602299250e-1 4.531534011814e-1 5.034468735197e-1 1.684676880854e-1 4.923514499932e-1 4.841923182090e-2 3.499962825388e-2 2.888473102038e-3 3.219199139732e-2 4.506282965530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001038329733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870907664900e-1 5.134288852691e-1 4.486675371700e-1 7.706585546869e-1 4.553253319951e-1 5.041017835013e-1 1.684477429085e-1 4.903878202802e-1 4.836694006614e-2 3.541841287404e-2 2.118270886744e-3 3.175387160259e-2 4.527241200181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991990397399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802315294862e-1 5.169449987525e-1 4.512514720254e-1 7.461038838752e-1 4.466867189554e-1 5.025479095894e-1 1.888837025528e-1 4.942055350884e-1 4.882672822130e-2 3.557031661695e-2 3.678839560115e-3 3.155012620174e-2 4.550863647323e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013395278078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927478030111e-1 5.096592793649e-1 4.834438598024e-1 7.412845675010e-1 4.412996291677e-1 4.613117282807e-1 1.999207569484e-1 5.218153214780e-1 4.533372430410e-2 2.453570437838e-2 8.311746093450e-3 3.581057099491e-2 4.792058675279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999578052790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784129315039e-1 5.179953793821e-1 4.455987777212e-1 7.605882432299e-1 4.457177801073e-1 5.024359994127e-1 1.758463324514e-1 5.064874192173e-1 4.726899676046e-2 3.341100364005e-2 2.272644839511e-3 3.596392470561e-2 4.757861981879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992952002411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802129602435e-1 5.187251186855e-1 4.472252724444e-1 7.455689599699e-1 4.474205873238e-1 4.998891562068e-1 1.837757440848e-1 5.057051090751e-1 4.706151160487e-2 3.294256630196e-2 4.164577835901e-3 3.289206695181e-2 4.736837168274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014615336336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985828938296e-1 5.058589213193e-1 4.956288546873e-1 7.350079275318e-1 4.475432307574e-1 4.506813231088e-1 2.045765701578e-1 5.153289246291e-1 4.490600189390e-2 2.433006328534e-2 9.950452231165e-3 3.509004837869e-2 4.713012452529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994558828079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767597373327e-1 5.187014818115e-1 4.499467785529e-1 7.425369481279e-1 4.424418713048e-1 5.038185767063e-1 1.917564487080e-1 5.017317814331e-1 4.842986350907e-2 3.516673833554e-2 4.713911252865e-3 3.273323768087e-2 4.582145332339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991871950553e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758385819456e-1 5.216264319550e-1 4.406021128939e-1 7.494353234380e-1 4.428807968790e-1 5.058436168691e-1 1.786091666490e-1 5.118887535943e-1 4.770157297852e-2 3.282708615843e-2 2.641684678183e-3 3.385581507743e-2 4.812100743692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998208135456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.748678762811e-1 5.205562474526e-1 4.496765503636e-1 7.508640002307e-1 4.387579495419e-1 5.005498612991e-1 1.799912442082e-1 5.137288151909e-1 4.731860520863e-2 3.245536053735e-2 2.673453138676e-3 3.867403242393e-2 4.809413957967e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024519108869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061842981157e-1 5.002985701574e-1 4.841517211057e-1 7.674502414129e-1 4.519955722015e-1 4.602874566723e-1 1.841681532059e-1 5.079522903987e-1 4.550810773706e-2 2.556740851364e-2 7.999615881244e-3 3.554276117944e-2 4.741291228793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996141279093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786661952173e-1 5.183049795536e-1 4.489913763271e-1 7.580659824581e-1 4.456945264281e-1 5.002477259614e-1 1.791314220745e-1 5.037682561940e-1 4.684808406948e-2 3.398099997436e-2 2.521682418693e-3 3.251184899707e-2 4.740819941962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995961092190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831050756883e-1 5.163613530913e-1 4.485484328688e-1 7.598973431588e-1 4.494239595749e-1 5.012891642479e-1 1.759400477792e-1 4.991723766486e-1 4.767062014503e-2 3.355189006710e-2 3.126498678388e-3 3.141010273320e-2 4.646422750807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003052878105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843623414720e-1 5.149138559116e-1 4.552864057999e-1 7.523657903639e-1 4.473625854188e-1 4.981750997469e-1 1.792980424347e-1 5.030650049699e-1 4.818602468313e-2 3.293181300847e-2 3.676991732021e-3 3.692863408861e-2 4.650028847497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021791409466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038258461941e-1 5.031286283596e-1 4.939320804175e-1 7.517188418763e-1 4.538671779108e-1 4.523028900125e-1 1.939452077449e-1 5.086391595466e-1 4.473234452020e-2 2.405320643284e-2 9.112043199046e-3 3.529314838623e-2 4.724083486523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995130582196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811435257061e-1 5.167550527373e-1 4.515428952023e-1 7.531323051108e-1 4.451860255686e-1 5.023274748521e-1 1.807588432199e-1 4.997095070910e-1 4.815763725870e-2 3.471885599377e-2 3.498849609976e-3 3.202634366924e-2 4.617326617656e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995762183189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834108019113e-1 5.167455361932e-1 4.500782122759e-1 7.639529562213e-1 4.530267245200e-1 4.976364236675e-1 1.699494500722e-1 4.995055600790e-1 4.674114451964e-2 3.277997339240e-2 2.166520668650e-3 3.235943166769e-2 4.740944800016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992991693111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791889952661e-1 5.186782833985e-1 4.511041326510e-1 7.524673849115e-1 4.493425431108e-1 4.951449268386e-1 1.808340042431e-1 5.023136165487e-1 4.736174214511e-2 3.223700866931e-2 3.958084134514e-3 3.374485225014e-2 4.661611894407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995955407947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806298354582e-1 5.165639650131e-1 4.659886683522e-1 7.458813799420e-1 4.467580140394e-1 4.862162681135e-1 1.918164343195e-1 4.958781731705e-1 4.780967298273e-2 3.382808277233e-2 6.180731558853e-3 3.325820691506e-2 4.514597530917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011430735142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940896728827e-1 5.087342938533e-1 4.789832293955e-1 7.508026936291e-1 4.500100364030e-1 4.626263730986e-1 1.926572267394e-1 5.129091729558e-1 4.500185059714e-2 2.563060015532e-2 7.990552224608e-3 3.417441438121e-2 4.782061882645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996064476372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808477409393e-1 5.172372899649e-1 4.466326040701e-1 7.498201245707e-1 4.531689243381e-1 5.049316336726e-1 1.818254830511e-1 4.966656700456e-1 4.771482928414e-2 3.431960696726e-2 3.943948704556e-3 3.303074981518e-2 4.592587094872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997594059575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810925850342e-1 5.173211870930e-1 4.480199406227e-1 7.685511183872e-1 4.506977999120e-1 5.029987611253e-1 1.695849996214e-1 4.971932853600e-1 4.839417226103e-2 3.369309490584e-2 1.973400357976e-3 3.181657275959e-2 4.625714213442e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001470917665e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761783885337e-1 5.197640439677e-1 4.543178404698e-1 7.564695955913e-1 4.493684733738e-1 4.920796772942e-1 1.826196482486e-1 5.033230363912e-1 4.616542102144e-2 3.560007757678e-2 3.639980036884e-3 3.404725686662e-2 4.789747829275e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003711532648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.848391521189e-1 5.145321104456e-1 4.535218822050e-1 7.573800861145e-1 4.546640446383e-1 4.916418538871e-1 1.790967758781e-1 5.013527178333e-1 4.615956382995e-2 3.279616932593e-2 3.897564780488e-3 3.631800936170e-2 4.751160222919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995088381429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775397657956e-1 5.187112334768e-1 4.454045501593e-1 7.505421824041e-1 4.387430765934e-1 5.070346328340e-1 1.818855714047e-1 5.077140142310e-1 4.823865103288e-2 3.407311572541e-2 2.994807540812e-3 3.553100927978e-2 4.667577095132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017006391546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969747350496e-1 5.077802562783e-1 4.391321295430e-1 7.614704719934e-1 4.708273577595e-1 5.130198053822e-1 1.846603725793e-1 4.808228517557e-1 4.839241323386e-2 3.424697341353e-2 5.397805528715e-3 2.704165692577e-2 4.723956210305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985320896973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890519213686e-1 5.873816449338e-1 3.878650320473e-1 5.838740410294e-1 3.881125339832e-1 5.495246233009e-1 2.948612330643e-1 5.210336787027e-1 5.198987849469e-2 5.970169447550e-2 6.093207815088e-2 5.725421398543e-2 5.373832343617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018636079050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940968251651e-1 5.087086671379e-1 4.893098926608e-1 7.439965507774e-1 4.498727885530e-1 4.573895469249e-1 1.994643450091e-1 5.114656473002e-1 4.510496696173e-2 2.417028756601e-2 8.934060437416e-3 3.866551650811e-2 4.745698404829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013751635215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904243676668e-1 5.131709695332e-1 4.701772285339e-1 7.671489446461e-1 4.357986996537e-1 4.753888119674e-1 1.712916461569e-1 5.250833966098e-1 4.697937633901e-2 2.608229211548e-2 3.976704572722e-3 3.865638276169e-2 4.957281465841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977914042717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948336636737e-1 5.863418102956e-1 3.780329240076e-1 5.801385605595e-1 3.957899498794e-1 5.501745145897e-1 2.913633249201e-1 5.215173342912e-1 5.008100710539e-2 6.101057506137e-2 6.389548902923e-2 5.138802011676e-2 5.334686918767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016210736651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954712273114e-1 5.078789437365e-1 4.460193791053e-1 7.574798641425e-1 4.791770435621e-1 5.059562148758e-1 1.901836681277e-1 4.736779171672e-1 4.673262458736e-2 3.383968385408e-2 6.869274810966e-3 2.605928864905e-2 4.686560672056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012178983880e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928422752130e-1 5.090516266744e-1 4.622513231325e-1 7.601979214582e-1 4.601878134167e-1 4.959505001014e-1 1.875530521803e-1 4.830022717878e-1 4.827053573660e-2 3.087906612542e-2 7.703102443199e-3 2.871003188024e-2 4.557946372976e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995287064625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782093800472e-1 5.189476692569e-1 4.406969746739e-1 7.517428434060e-1 4.536619217854e-1 5.030817173321e-1 1.779962724141e-1 5.057693813022e-1 4.594249320745e-2 3.305039419360e-2 2.935713828186e-3 3.413788476117e-2 4.911441841648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995665462193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802007033463e-1 5.173899537822e-1 4.409706229213e-1 7.531590800044e-1 4.607166870099e-1 5.024398188390e-1 1.796386250127e-1 4.978993399654e-1 4.548925477820e-2 3.330521399644e-2 4.025680980189e-3 3.223999356278e-2 4.819048799403e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014623369403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001945787740e-1 5.070997832677e-1 4.608447757472e-1 7.508761059957e-1 4.619365951921e-1 5.091133103052e-1 1.850360119540e-1 4.770318395511e-1 4.972987256198e-2 3.525627365504e-2 5.621160116095e-3 2.711856695270e-2 4.476449533016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039437097693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.113650724501e-1 5.038339978968e-1 4.807354212463e-1 7.606850515182e-1 4.991676010987e-1 4.874523543337e-1 1.867420823049e-1 4.491432192700e-1 4.819957497619e-2 2.896908757703e-2 1.307258960724e-2 2.446138895142e-2 4.560965646264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974563346682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971310909123e-1 5.873987411278e-1 4.195658409530e-1 5.486633414156e-1 3.966777062290e-1 5.053947486304e-1 2.891674806134e-1 5.548528279386e-1 4.969203236036e-2 4.257004766636e-2 7.170289921983e-2 6.408470209158e-2 4.766188752387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996767545497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976732635765e-1 5.827993153547e-1 3.761770568417e-1 6.093870833222e-1 4.064652548454e-1 5.109028070475e-1 2.877973472038e-1 5.403457746814e-1 6.116680082907e-2 6.641615156625e-2 5.008743184193e-2 5.753538750034e-2 5.001387088581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023814399894e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014025175154e-1 5.057491691610e-1 4.601348645349e-1 7.614599812506e-1 4.549521756407e-1 5.065937628960e-1 1.772833057135e-1 4.915275834612e-1 4.945036437018e-2 3.465610466575e-2 3.187089814438e-3 3.000014566670e-2 4.741733520367e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991075942946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014199743353e-1 5.798998751449e-1 4.104622744506e-1 5.934244579775e-1 3.766296448179e-1 5.310311121063e-1 2.973851122245e-1 5.220633212317e-1 5.262799606858e-2 5.442132862755e-2 5.801668296424e-2 6.022660338107e-2 5.346755961599e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980421554279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912368454179e-1 5.868839442274e-1 3.817679748682e-1 5.558034071929e-1 4.250001655007e-1 5.426483845548e-1 3.058364076764e-1 5.064998502332e-1 4.657706079892e-2 6.505557167395e-2 6.832095678189e-2 5.079273911140e-2 5.399824624095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019742908196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011045624438e-1 5.049336331250e-1 4.612749699410e-1 7.700448540166e-1 4.537656460580e-1 4.802148149170e-1 1.766395790690e-1 5.092188135820e-1 4.635559465196e-2 2.714959829174e-2 4.692965064315e-3 3.522651435817e-2 4.912136267725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994910073462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792130565864e-1 5.170552077975e-1 4.563409881352e-1 7.538668351912e-1 4.412339207237e-1 4.955854512404e-1 1.802652698597e-1 5.065718474562e-1 4.753989547220e-2 3.076282683612e-2 3.463621930317e-3 3.645872712178e-2 4.655242511079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977213321474e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894447539949e-1 5.896378623972e-1 3.925441677647e-1 5.531011255087e-1 4.194764712554e-1 5.448804746532e-1 2.949537076788e-1 5.155910654857e-1 4.686326381236e-2 5.953559418515e-2 6.982216001258e-2 4.939277497739e-2 5.196989974802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998805648928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.030016603349e-1 5.783155765999e-1 3.963364042706e-1 6.053485035325e-1 3.960398198436e-1 5.335401206658e-1 2.913511241367e-1 5.124395124716e-1 5.217393137966e-2 5.938782487572e-2 5.502059237230e-2 5.928590431431e-2 5.656467413048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019091451787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025536910524e-1 5.033014053949e-1 4.885165545821e-1 7.589296457692e-1 4.517251555782e-1 4.542596964556e-1 1.871337912488e-1 5.122303279984e-1 4.535766520441e-2 2.527257049385e-2 6.881715160957e-3 3.510288623802e-2 4.782634661062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995512489523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855942691796e-1 5.152716950818e-1 4.526448600325e-1 7.532449011883e-1 4.497053923829e-1 4.946043554473e-1 1.787068963250e-1 5.031401759873e-1 4.665997390272e-2 3.168960896638e-2 3.763876064715e-3 3.354227934068e-2 4.694420562350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973981418699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869283325610e-1 5.912134490044e-1 4.054138444046e-1 5.569597102958e-1 3.940782047848e-1 5.379796354215e-1 2.981897204875e-1 5.255344788490e-1 4.832138798591e-2 5.692666161194e-2 6.830467056594e-2 5.338453892728e-2 5.074678379930e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026991104051e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029861610337e-1 5.076028306161e-1 4.320703085045e-1 7.735489780327e-1 5.059585282460e-1 5.210554254335e-1 1.724545353587e-1 4.513902238861e-1 4.903684982566e-2 3.229918013577e-2 9.027027907055e-3 2.314964326248e-2 4.641141180851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995539728885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787812550907e-1 5.174881783036e-1 4.562879616344e-1 7.471227174589e-1 4.402335055080e-1 5.059547031556e-1 1.848252222116e-1 4.984716379454e-1 4.979825229572e-2 3.601528418163e-2 2.967722341862e-3 3.231127712707e-2 4.528201163030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989951828846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779079976233e-1 5.187613069925e-1 4.482951131624e-1 7.517095520170e-1 4.431516835340e-1 5.034465995908e-1 1.778184082752e-1 5.055368922052e-1 4.754907465662e-2 3.300043497432e-2 3.062120889129e-3 3.323169592161e-2 4.648094900393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035577376345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191204001414e-1 4.964630875383e-1 4.787982691522e-1 7.460888946830e-1 4.854623832685e-1 4.831945032512e-1 2.042829612574e-1 4.628570077385e-1 4.763119292895e-2 2.580124933527e-2 1.388558631750e-2 2.754543598274e-2 4.444640475047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985429573715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.836188481600e-1 5.879982627717e-1 3.882419237755e-1 5.874702632012e-1 3.965187694953e-1 5.369199003517e-1 3.024300038802e-1 5.135128171180e-1 5.062783844229e-2 6.310404273237e-2 5.802303089924e-2 5.910644864423e-2 5.785742424293e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021584636265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043772984930e-1 5.035399189254e-1 4.715604681457e-1 7.630037871614e-1 4.586958645904e-1 4.702410613588e-1 1.823521956584e-1 5.058311089030e-1 4.591024858598e-2 2.685154802529e-2 5.406807402764e-3 3.509748758407e-2 4.871684143107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017122524779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998790929017e-1 5.049595365624e-1 4.679582758123e-1 7.548931968217e-1 4.479012504941e-1 4.917369273556e-1 1.923219306451e-1 4.955710443807e-1 4.788829063747e-2 3.054154903416e-2 6.310514360756e-3 3.133951259405e-2 4.582140317922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011537059607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917084524308e-1 5.096961951062e-1 4.604895979590e-1 7.512913377016e-1 4.506100231449e-1 4.940517245048e-1 1.972754202717e-1 4.928982684962e-1 4.792012473296e-2 3.066758048585e-2 7.824084336157e-3 3.109091946472e-2 4.601333097227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992003531336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989533889013e-1 5.796059479154e-1 4.070151308798e-1 5.787706526786e-1 3.990939365318e-1 4.739601221728e-1 3.029309472552e-1 5.642530550423e-1 5.278496540820e-2 4.805988932287e-2 6.864519219197e-2 6.680388803369e-2 5.112641500215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994940742586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.056212460487e-1 5.766615979205e-1 3.944334677088e-1 6.052362360456e-1 4.080143985216e-1 4.754061841370e-1 2.932637312845e-1 5.521036491625e-1 5.634765464456e-2 5.509779388004e-2 5.930450673208e-2 6.242112764072e-2 5.102914885970e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008895262844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930592429689e-1 5.091133721296e-1 4.582996379773e-1 7.527255930893e-1 4.482215378613e-1 4.981028337916e-1 1.938547970873e-1 4.916277455287e-1 4.839706877325e-2 3.268211868972e-2 6.238044740134e-3 3.083691461776e-2 4.573635558903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014504390053e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.883817322385e-1 5.134656781573e-1 4.698254465533e-1 7.548004238221e-1 4.443381578571e-1 4.765975205329e-1 1.848181290125e-1 5.201031809904e-1 4.593081264995e-2 2.587763612117e-2 5.553408813355e-3 3.583314757090e-2 4.897911573331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998245403753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763661340985e-1 5.200736715305e-1 4.327955928356e-1 7.549946665019e-1 4.488166888877e-1 5.107607154195e-1 1.803249851413e-1 5.064763107488e-1 4.713641897654e-2 3.392586855849e-2 2.975904421347e-3 3.502285752242e-2 4.857558910991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994761850264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765838147176e-1 5.200088850699e-1 4.478988788200e-1 7.520071900619e-1 4.435034947160e-1 4.987287843001e-1 1.811039542354e-1 5.080104342873e-1 4.651008601760e-2 3.360460111050e-2 3.640528067259e-3 3.469500993231e-2 4.846618892853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017829550622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971186137420e-1 5.068441076640e-1 4.668590230623e-1 7.630196192386e-1 4.472410769485e-1 4.785503750107e-1 1.823454262026e-1 5.142264808593e-1 4.607796679637e-2 2.660429995202e-2 5.372197966316e-3 3.491250269617e-2 4.865786048296e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994010626917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774510191557e-1 5.197448687293e-1 4.465197108361e-1 7.529124674706e-1 4.431913883027e-1 5.068592236599e-1 1.776636802894e-1 5.048025983440e-1 4.822116050799e-2 3.401806927820e-2 2.420148928877e-3 3.337227572854e-2 4.683401568608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993295009725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765037309307e-1 5.195677704536e-1 4.458858177689e-1 7.515845507122e-1 4.391627825700e-1 5.032762791012e-1 1.799430232948e-1 5.124196146183e-1 4.747251420630e-2 3.328018107032e-2 2.735547322496e-3 3.394254412714e-2 4.752065354916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997947369091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790775764333e-1 5.176466226723e-1 4.488437731532e-1 7.616803946125e-1 4.457574827721e-1 5.009927495769e-1 1.748870342619e-1 5.046296098582e-1 4.691634237612e-2 3.308475400333e-2 2.349889098927e-3 3.470563954090e-2 4.737550073136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997187346149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813838449162e-1 5.170670923777e-1 4.450427443517e-1 7.616874558584e-1 4.430638912732e-1 5.062771806893e-1 1.711837432152e-1 5.080090010973e-1 4.682979344002e-2 3.274079510692e-2 1.712442842627e-3 3.428152126749e-2 4.790783971300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020421202323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994458192662e-1 5.054518073689e-1 4.669063191420e-1 7.595089710760e-1 4.615451604865e-1 5.013267617499e-1 1.831240904039e-1 4.791550703063e-1 4.952028024687e-2 3.512652857106e-2 5.886255783791e-3 2.817292319872e-2 4.525121472311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993646624349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774345858873e-1 5.183254349350e-1 4.366918362490e-1 7.518643028525e-1 4.574667718865e-1 5.114141793639e-1 1.817717372160e-1 4.943056899377e-1 4.702076854093e-2 3.589232221480e-2 3.434340320464e-3 3.088877966177e-2 4.713587528327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017629795940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996076647370e-1 5.055437654147e-1 4.538311023460e-1 7.499563982267e-1 4.846068224180e-1 5.062917539371e-1 1.917715865595e-1 4.649945955161e-1 4.750498861570e-2 3.306297264535e-2 7.396778424586e-3 2.732383479734e-2 4.573753230219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997085404424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015407846587e-1 5.800119837319e-1 3.869810625114e-1 6.084609657093e-1 3.959206639433e-1 5.102759950895e-1 2.929291771664e-1 5.391626100080e-1 6.083305644976e-2 6.544189625027e-2 5.197840583394e-2 5.323776231340e-2 5.031104075770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014717871788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949493244564e-1 5.098547790554e-1 4.610638797256e-1 7.519128155777e-1 4.621566217067e-1 5.029835019554e-1 1.857756165977e-1 4.838683986887e-1 4.801410101867e-2 3.384160921077e-2 6.213177784088e-3 2.746729540598e-2 4.661675060519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983455657969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928302219184e-1 5.844684945350e-1 4.061880757955e-1 5.788043675690e-1 3.967555705437e-1 5.054087018931e-1 2.905269054906e-1 5.488850612525e-1 5.464370344157e-2 5.410865889290e-2 6.199087927579e-2 6.172734869059e-2 4.711766867008e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994738516470e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.045881994706e-1 5.788456315098e-1 4.126206038176e-1 5.901940015790e-1 3.942313297491e-1 5.051414953411e-1 2.907437293630e-1 5.400197218163e-1 5.549861133345e-2 5.664307970601e-2 6.099238382669e-2 5.757409930702e-2 4.764562965030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018668705129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012335204133e-1 5.038508861924e-1 4.611127901477e-1 7.523839602001e-1 4.858901662314e-1 4.978094587824e-1 1.925171905952e-1 4.635773271547e-1 4.702903174509e-2 3.146094891964e-2 8.363310048891e-3 2.793210022969e-2 4.550801446884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993655499488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828728200937e-1 5.165152941693e-1 4.496683867728e-1 7.569829426475e-1 4.435967788125e-1 5.016283370674e-1 1.745935485693e-1 5.071341894120e-1 4.719720017838e-2 3.129347195752e-2 2.727352785322e-3 3.231847726598e-2 4.712669975671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993666255458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796926486725e-1 5.176878792697e-1 4.377048974158e-1 7.528145320023e-1 4.515237483997e-1 5.065931963629e-1 1.805012953051e-1 5.035942091575e-1 4.603152921140e-2 3.287527848258e-2 3.172910171560e-3 3.298046592170e-2 4.849366508528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994792644913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806236073217e-1 5.182132878562e-1 4.418684818028e-1 7.527726532308e-1 4.533102180555e-1 5.031219407597e-1 1.774020843598e-1 5.035615838816e-1 4.580590621089e-2 3.308479799363e-2 3.054165592426e-3 3.305323504977e-2 4.892068279816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994372011145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798513465657e-1 5.177562132580e-1 4.489728679145e-1 7.551742861082e-1 4.441544708750e-1 5.057406482751e-1 1.766663031244e-1 5.018143144662e-1 4.815540922521e-2 3.363939438334e-2 2.679673198255e-3 3.328286432401e-2 4.648421942680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994235757146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838324836867e-1 5.158243385486e-1 4.499960627101e-1 7.608065804117e-1 4.454384844355e-1 4.976342890053e-1 1.724804822380e-1 5.070451473541e-1 4.653112140219e-2 3.196985707116e-2 2.342447381557e-3 3.264518377603e-2 4.768927912490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995393185461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818975094015e-1 5.168502639762e-1 4.448117702980e-1 7.598357260104e-1 4.490760306614e-1 5.067661312537e-1 1.723849912514e-1 5.028227520143e-1 4.747317809370e-2 3.229070430736e-2 1.880269907000e-3 3.212817574064e-2 4.717568254558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994755372247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805331671327e-1 5.169501613384e-1 4.482226521810e-1 7.573334767494e-1 4.462710693606e-1 5.032240278694e-1 1.766915312979e-1 5.020730637734e-1 4.774431871316e-2 3.298862287560e-2 2.351339067399e-3 3.367598970767e-2 4.669595218087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018946247647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.981971210901e-1 5.078094866194e-1 4.769654362274e-1 7.593088743089e-1 4.500888765690e-1 4.684526650252e-1 1.817049720693e-1 5.143839064711e-1 4.555546528745e-2 2.554711553591e-2 5.204857193227e-3 3.660448991840e-2 4.912298133181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997077069866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782610745114e-1 5.185774148134e-1 4.458656649439e-1 7.546065964523e-1 4.485182866632e-1 5.057639945864e-1 1.784637258396e-1 5.025372537254e-1 4.809822973462e-2 3.343787095046e-2 2.682592105046e-3 3.373358402057e-2 4.653078151909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995661468370e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814817009611e-1 5.167274061521e-1 4.496135096709e-1 7.593717694489e-1 4.435313782700e-1 5.027246255582e-1 1.749167805773e-1 5.034485535273e-1 4.803603829940e-2 3.380532895434e-2 2.346768263887e-3 3.305469189645e-2 4.660291678979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019513428546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985998690554e-1 5.072248410959e-1 4.488236562558e-1 7.614591866933e-1 4.809557839116e-1 5.035847143824e-1 1.817640755526e-1 4.755030637951e-1 4.754451302595e-2 3.370132215776e-2 5.473653673158e-3 2.779739514061e-2 4.708135380640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993043014323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977269723995e-1 5.839239005455e-1 3.915222336082e-1 5.863547715212e-1 4.075425280499e-1 5.393126410829e-1 2.910138993550e-1 5.123991625628e-1 4.938717771902e-2 6.227170880811e-2 6.054753310762e-2 5.657984253500e-2 5.446064302772e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997140134209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766386955860e-1 5.188868747128e-1 4.497501723995e-1 7.577566869510e-1 4.436085349179e-1 4.993583167231e-1 1.799967535694e-1 5.051619016656e-1 4.752691635040e-2 3.379426069298e-2 2.491779935348e-3 3.511163844365e-2 4.705760226155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008384112274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886262865694e-1 5.137426282881e-1 4.676944390961e-1 7.582787297287e-1 4.420330955502e-1 4.736790145658e-1 1.807838263623e-1 5.219645064870e-1 4.602232224674e-2 2.576665298294e-2 5.254672710962e-3 3.526408596102e-2 4.927385172431e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974589835704e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929094840748e-1 5.879723265463e-1 3.919727483727e-1 5.814159488855e-1 3.858608470478e-1 5.482018131287e-1 2.812986377510e-1 5.266515464886e-1 5.036833095581e-2 5.714385359194e-2 6.142889414397e-2 5.739832746205e-2 5.196707725506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036684294126e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.143897521400e-1 4.987058468211e-1 4.728971976839e-1 7.733207356734e-1 4.716193148162e-1 4.724214709301e-1 1.780031843706e-1 4.953011924168e-1 4.632778229598e-2 2.698107441084e-2 8.529818757276e-3 2.953535776521e-2 4.865156604462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020383646883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956150916577e-1 5.086746415420e-1 4.464515798392e-1 7.693304795580e-1 4.666079134678e-1 5.020492058627e-1 1.743727809477e-1 4.916940528032e-1 4.738968050986e-2 3.629182280896e-2 4.474713618021e-3 2.949537764946e-2 4.793630661855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006073706251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831602168214e-1 5.138044133005e-1 4.441435034550e-1 7.740223924441e-1 4.533810040034e-1 5.001953881950e-1 1.714701065766e-1 4.999820232307e-1 4.662492926343e-2 3.438764091818e-2 1.604303837141e-3 3.562345790591e-2 4.767432630003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000095563554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794175520188e-1 5.165695126698e-1 4.477188348623e-1 7.533872504578e-1 4.539766845157e-1 4.985342631176e-1 1.822681536964e-1 5.002281602862e-1 4.664261682944e-2 3.510747578321e-2 2.766694290300e-3 3.591984892444e-2 4.755851610225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993044348838e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781696185712e-1 5.192099719627e-1 4.464932969041e-1 7.519886390348e-1 4.440719458892e-1 5.080961925552e-1 1.789410020374e-1 5.004906581095e-1 4.907638904580e-2 3.380128863278e-2 2.464197462884e-3 3.411926810560e-2 4.612188052688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985322981032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902382776529e-1 5.863555905743e-1 3.859926174454e-1 5.862225427345e-1 3.965947660003e-1 5.465539564653e-1 2.916059882555e-1 5.191412342455e-1 4.999270157893e-2 6.216614240238e-2 6.078164983948e-2 5.507807306781e-2 5.459944076932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981019179376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949530644375e-1 5.852808832216e-1 3.944741043844e-1 5.839975116938e-1 3.898000641590e-1 5.437054729042e-1 2.883823775708e-1 5.206181226388e-1 5.071253606945e-2 5.785482319608e-2 6.256412055928e-2 5.673007673855e-2 5.194602180255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014141543806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935477502339e-1 5.106562505235e-1 4.760735793679e-1 7.586290142895e-1 4.469306691750e-1 4.663384852256e-1 1.830264974070e-1 5.180445320222e-1 4.584755966499e-2 2.525260129790e-2 5.845988984734e-3 3.521258571440e-2 4.873602989927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996766467055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804314710665e-1 5.172823451634e-1 4.478751797920e-1 7.562711357260e-1 4.479081194229e-1 5.029542633941e-1 1.775763822797e-1 5.027104399906e-1 4.778172908469e-2 3.311087862116e-2 2.458451699301e-3 3.370535620207e-2 4.670071461219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997292555703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793573139701e-1 5.185740155501e-1 4.418111609564e-1 7.570013471674e-1 4.441052264897e-1 5.075841061644e-1 1.760002389659e-1 5.089886935098e-1 4.715036644447e-2 3.289877564800e-2 2.012675940195e-3 3.339224229943e-2 4.841639259699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011781418201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917451344037e-1 5.107787284046e-1 4.430005199951e-1 7.531988445357e-1 4.753817627365e-1 5.108841433679e-1 1.852164136726e-1 4.804511596710e-1 4.763820330556e-2 3.326369940900e-2 5.788870185225e-3 2.757854996758e-2 4.685538854640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994782039958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798403059398e-1 5.179595792213e-1 4.497881868877e-1 7.548719640685e-1 4.406036981339e-1 5.066130111257e-1 1.764738505905e-1 5.042825346675e-1 4.840609030757e-2 3.348797527012e-2 2.572661923688e-3 3.338663257265e-2 4.649554924931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994473433593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836716934621e-1 5.168213387451e-1 4.423567730605e-1 7.510360609148e-1 4.563716904626e-1 5.010474669147e-1 1.794421895105e-1 5.005781352336e-1 4.542490760154e-2 3.285292085055e-2 3.651611221601e-3 3.258334165692e-2 4.863530395810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976431409222e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945010054119e-1 5.863687586905e-1 4.303360630688e-1 5.486653614415e-1 3.864799859350e-1 4.969618656849e-1 2.962254623885e-1 5.596686919173e-1 5.010086903939e-2 4.355758569726e-2 7.235199081078e-2 6.452194812395e-2 4.669182101161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018209450988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917607592213e-1 5.128587731982e-1 4.665840756582e-1 7.571463317618e-1 4.699493994629e-1 4.958202221574e-1 1.829571035881e-1 4.796142345124e-1 4.746023775541e-2 3.222607772173e-2 7.092814014003e-3 2.779052747110e-2 4.694889446555e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998539039577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777380456674e-1 5.194039651936e-1 4.467136270247e-1 7.586182194302e-1 4.454228263404e-1 5.043755814476e-1 1.760111249228e-1 5.061316708789e-1 4.769612245370e-2 3.406255750378e-2 2.304421786146e-3 3.257143583390e-2 4.748944109354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002000500305e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821159264318e-1 5.151656231586e-1 4.547362424639e-1 7.601006769515e-1 4.426625688876e-1 4.985263083022e-1 1.811932267738e-1 5.031251097553e-1 4.758203863014e-2 3.386427145895e-2 3.516855452356e-3 3.321350639837e-2 4.619814564056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995232723774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789229931753e-1 5.176601665979e-1 4.433419366740e-1 7.538956529828e-1 4.540408599598e-1 5.047216393021e-1 1.803374030244e-1 4.969830173996e-1 4.724629973847e-2 3.508523723527e-2 3.273566293697e-3 3.280284487803e-2 4.692110651267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020311623182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966473570863e-1 5.069679456632e-1 4.637111151888e-1 7.720329887645e-1 4.517568322170e-1 5.021826433277e-1 1.761253588526e-1 4.877443310768e-1 4.960610755857e-2 3.343961618456e-2 5.317852566041e-3 2.896312384768e-2 4.581635084832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002211007084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834357762144e-1 5.157953760336e-1 4.534800021806e-1 7.637633869582e-1 4.414738223901e-1 5.059474713345e-1 1.711009528497e-1 5.013444706861e-1 4.945874705244e-2 3.662978609460e-2 1.682145524916e-3 3.259557591284e-2 4.550349385161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997512410196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770704390361e-1 5.189319364252e-1 4.502753816085e-1 7.558162325454e-1 4.485700411443e-1 4.977257215918e-1 1.781145835600e-1 5.058080378994e-1 4.657105281675e-2 3.474555366214e-2 3.143362231503e-3 3.303229487875e-2 4.770777279643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016554690624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928745261675e-1 5.103188123951e-1 4.468928705272e-1 7.586624175579e-1 4.788826774415e-1 5.076340963156e-1 1.824523328197e-1 4.773194873731e-1 4.775284370590e-2 3.388802092354e-2 5.767981310579e-3 2.700870004031e-2 4.709992404639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999282847447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816829201917e-1 5.169087046783e-1 4.455864837542e-1 7.639595919113e-1 4.504514936431e-1 5.010791136406e-1 1.731643460760e-1 5.029476076707e-1 4.671349693191e-2 3.342073869578e-2 1.822916929021e-3 3.347663135717e-2 4.806880196733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997785816671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840968423464e-1 5.148199761925e-1 4.442321084144e-1 7.648495768725e-1 4.526840724354e-1 5.015266790458e-1 1.723088622093e-1 5.012663369219e-1 4.657439331002e-2 3.286511848246e-2 2.325523970415e-3 3.290492801059e-2 4.733139845954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997917895147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813119630055e-1 5.166834707065e-1 4.481070296082e-1 7.541710929891e-1 4.431142260636e-1 5.023986171192e-1 1.802892353631e-1 5.081258824998e-1 4.738211234477e-2 3.154969850147e-2 3.096958921577e-3 3.455570654632e-2 4.713190147771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987936202408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.935284717893e-1 5.854683489078e-1 3.965093956137e-1 5.936689977389e-1 3.841493763061e-1 5.412911555912e-1 2.879889570325e-1 5.228293155618e-1 5.141160777118e-2 5.909118851866e-2 5.797563987461e-2 5.995587588505e-2 5.406787181737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975081515234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943018168735e-1 5.863013541869e-1 3.797318603402e-1 5.799918586586e-1 4.004630917318e-1 5.510298798790e-1 2.839636622203e-1 5.223234459318e-1 4.847753576354e-2 6.091547911682e-2 6.386362312217e-2 5.100598894567e-2 5.271191846352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014235833859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.920797662413e-1 5.102432274921e-1 4.621171706387e-1 7.681086128737e-1 4.487000951553e-1 4.798618517976e-1 1.758690362312e-1 5.164627840589e-1 4.641034868841e-2 2.638317137748e-2 4.156304033901e-3 3.440536357700e-2 4.943810169377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996365291364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766937683288e-1 5.190412774696e-1 4.520879837073e-1 7.523850410714e-1 4.424868041934e-1 4.983447803565e-1 1.805755977818e-1 5.081239206129e-1 4.737687850364e-2 3.475398804010e-2 2.884710915828e-3 3.463608382014e-2 4.697445656261e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022138439217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994186360628e-1 5.066309152607e-1 4.640894625130e-1 7.647510124868e-1 4.567328036153e-1 4.782021310457e-1 1.773233638690e-1 5.113364608543e-1 4.620242242558e-2 2.647568124357e-2 3.987558670499e-3 3.707479276983e-2 4.991319840000e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016279929269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966087552484e-1 5.085179130323e-1 4.428739978973e-1 7.651183627403e-1 4.691775655449e-1 5.106614166014e-1 1.767173391169e-1 4.842394505281e-1 4.882110060618e-2 3.354156063329e-2 3.688863580497e-3 2.924781187290e-2 4.706579186636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997348361642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787575032758e-1 5.177213751942e-1 4.498980597019e-1 7.612813025440e-1 4.399249151106e-1 5.048872661220e-1 1.765157277253e-1 5.044943080068e-1 4.845575241373e-2 3.427489453281e-2 2.203281731406e-3 3.285472318677e-2 4.607925209631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997807917480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782629028164e-1 5.182854770176e-1 4.418216122829e-1 7.629061943210e-1 4.480460192302e-1 5.040616724597e-1 1.724608140869e-1 5.079441303673e-1 4.680238065241e-2 3.465248017953e-2 1.689790834700e-3 3.271743059080e-2 4.815701264046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984671056253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864548108309e-1 5.869519112579e-1 3.973579659914e-1 5.869137664085e-1 3.843220138105e-1 5.383224518398e-1 2.971535596250e-1 5.219049821287e-1 5.157530610649e-2 6.026974962399e-2 5.981460192009e-2 5.953994324724e-2 5.408999346216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014180107590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955643913408e-1 5.084444456604e-1 4.513455976290e-1 7.537867727726e-1 4.675220392492e-1 5.026101805712e-1 1.849038390527e-1 4.872623751398e-1 4.751792417115e-2 3.296356778054e-2 5.350160867997e-3 2.936752815370e-2 4.754128520099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992591805596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770530676324e-1 5.196061858372e-1 4.436528279460e-1 7.540545061552e-1 4.444508179147e-1 5.072606233444e-1 1.782351374941e-1 5.051009091074e-1 4.800459561706e-2 3.326976300084e-2 2.519893727141e-3 3.266501684163e-2 4.671846097798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993195820232e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762781822064e-1 5.190879580431e-1 4.498154270901e-1 7.533076945264e-1 4.358707420309e-1 5.024300448298e-1 1.807133728021e-1 5.122772246513e-1 4.791870892705e-2 3.255749262392e-2 2.674310446592e-3 3.338670199190e-2 4.687796006213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017554961850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963873212705e-1 5.079392423334e-1 4.454694065467e-1 7.549561692347e-1 4.786555374018e-1 5.079510477343e-1 1.867858786069e-1 4.778920516854e-1 4.741575468337e-2 3.367060902892e-2 6.528443581946e-3 2.685034341371e-2 4.705315632843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977199554280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.887295996001e-1 5.872714326835e-1 3.826757484700e-1 5.729157716127e-1 4.039842447995e-1 5.488635433025e-1 2.949160325523e-1 5.181035127436e-1 4.878463627179e-2 6.110182735831e-2 6.547887166871e-2 5.233881995749e-2 5.203551325981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015016652769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926909302117e-1 5.106777694165e-1 4.645738148940e-1 7.598517990826e-1 4.471096300513e-1 4.807849796111e-1 1.791402656219e-1 5.181833281507e-1 4.636813314480e-2 2.630481434004e-2 4.861800014394e-3 3.553866664246e-2 4.893072158715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997145372198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791495659578e-1 5.184397687877e-1 4.425152754339e-1 7.558357552179e-1 4.421157717880e-1 5.073290673755e-1 1.795209840159e-1 5.058005190273e-1 4.820135835636e-2 3.319283185552e-2 2.932565092356e-3 3.492391452527e-2 4.718799476455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994024197913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790621347228e-1 5.183289142881e-1 4.439676794420e-1 7.590795475867e-1 4.486143529675e-1 5.070449240854e-1 1.731091143388e-1 5.034774451977e-1 4.740022675537e-2 3.232598915816e-2 2.013631480109e-3 3.243122988191e-2 4.716900800844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999848929965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820027812721e-1 5.164885777433e-1 4.504981617401e-1 7.558024314968e-1 4.478654492025e-1 4.986101497646e-1 1.802133742946e-1 5.048539233508e-1 4.660053171587e-2 3.227026340013e-2 3.311932204031e-3 3.357277915709e-2 4.775857462306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999208082487e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826012351877e-1 5.156703941701e-1 4.546588224810e-1 7.547012337509e-1 4.438761281043e-1 4.944022360713e-1 1.806923757780e-1 5.072069774436e-1 4.710658440327e-2 3.204851382654e-2 3.949158949158e-3 3.521952526309e-2 4.707489705833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017583302734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989350697929e-1 5.060093007455e-1 4.884228752888e-1 7.440667995946e-1 4.500627417282e-1 4.556405084468e-1 1.964202685995e-1 5.166403381215e-1 4.479035757600e-2 2.439968532600e-2 8.274127272910e-3 3.615209812944e-2 4.776913211196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992067678271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800544079071e-1 5.180518759549e-1 4.407711128592e-1 7.510868915445e-1 4.489864674970e-1 5.031787002883e-1 1.784475662402e-1 5.066311014962e-1 4.590580683290e-2 3.265984186595e-2 2.672097701260e-3 3.449554810027e-2 4.912625998354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995392394456e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812730029018e-1 5.172408422721e-1 4.499383689898e-1 7.602688015699e-1 4.434528248272e-1 5.025683040865e-1 1.725966802028e-1 5.063373592970e-1 4.761373268436e-2 3.180932268878e-2 2.273452338160e-3 3.304749944865e-2 4.697220314889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997753879344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835104935971e-1 5.149388337727e-1 4.550137928158e-1 7.552358732772e-1 4.480996480796e-1 4.962379931933e-1 1.807040246828e-1 5.007421321251e-1 4.736936415957e-2 3.131790856069e-2 4.125996742889e-3 3.428440987021e-2 4.617340846731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996941436397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836175180855e-1 5.156276678257e-1 4.488654695945e-1 7.547372933722e-1 4.481220159220e-1 4.989534774789e-1 1.801018984985e-1 5.049902332805e-1 4.671853020719e-2 3.075079315857e-2 4.106988897822e-3 3.322827062504e-2 4.712127945110e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.998581037899e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215969115390e0 3.998237738575e-1 1.178128013862e0 1.139926680118e0 1.871109732816e0 1.398920873538e-1 7.547964685000e-2 -6.960702132983e-2 5.354973991556e-3 1.669511249935e-2 1.254928581190e-2 9.596018258419e-3 3.663618420791e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993590206523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216708611193e0 3.992493797115e-1 1.697456109713e0 1.129678282933e0 1.353379231315e0 -1.527923421054e-2 7.459342484476e-2 9.031908611567e-2 4.048398982010e-3 1.118779252608e-2 1.263796063141e-2 1.476639529951e-2 4.844767468038e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982293735482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.199463424525e0 4.095489011799e-1 1.697897101981e0 1.127043438459e0 1.339954615807e0 -1.235081467182e-2 7.639711502272e-2 9.649959525543e-2 3.914016010176e-3 1.141666838536e-2 1.285798920005e-2 1.504298841854e-2 4.608695909776e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993398557458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207997230690e0 4.044602843742e-1 1.165193165960e0 1.139961855353e0 1.875250595365e0 1.443720839198e-1 7.718125079409e-2 -6.895453726392e-2 5.065565615547e-3 1.730413679049e-2 1.241545583232e-2 9.790434596818e-3 3.361035430576e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995367701197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.226461435050e0 3.944151581190e-1 1.695316701363e0 1.135646349184e0 1.348609470386e0 -1.479748995197e-2 7.526288102711e-2 8.745346344288e-2 3.945966474570e-3 1.110436816686e-2 1.251925089067e-2 1.471363448165e-2 4.716512563238e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987594221632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206328420609e0 4.049326301352e-1 1.690321586778e0 1.129742787450e0 1.348097469904e0 -1.085388476940e-2 7.592664219068e-2 9.514443969772e-2 4.174973237744e-3 1.127129317811e-2 1.286402018410e-2 1.482392793519e-2 4.819915101233e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997142067749e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230372375460e0 3.926224091120e-1 1.171391373118e0 1.144525052760e0 1.866991929100e0 1.389119232984e-1 7.335473718138e-2 -6.784017051981e-2 5.101781958389e-3 1.611743888545e-2 1.270459507874e-2 9.027470695184e-3 3.861151620924e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992534679147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216813625114e0 4.014505828785e-1 1.660570761914e0 1.125614778222e0 1.391378312655e0 -5.294399832068e-3 7.617598401200e-2 7.794362614440e-2 3.777281994374e-3 1.143273284178e-2 1.253177617370e-2 1.536277294719e-2 4.776844081327e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952925200678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.162198712207e0 4.298771231385e-1 1.125726593056e0 1.112534863238e0 1.842291469725e0 1.879049338579e-1 8.719763159317e-2 -4.625444679635e-2 5.334307042426e-3 1.736409452495e-2 1.503243166808e-2 9.541419829721e-3 4.176067593492e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984534572991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204616839465e0 4.075275135855e-1 1.666251821957e0 1.130104272425e0 1.363985095353e0 -4.146214301379e-3 7.868284929772e-2 8.902628116859e-2 4.081320806424e-3 1.138037637801e-2 1.249610702286e-2 1.547754811546e-2 5.050761717642e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981768014563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206307400883e0 4.068038897575e-1 1.676215610544e0 1.121573864692e0 1.368759091200e0 -7.147828781895e-3 7.620546334634e-2 8.565974426062e-2 3.855638509299e-3 1.137575026463e-2 1.256256480083e-2 1.503769723181e-2 4.559127854864e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982324773254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202450257826e0 4.078866751837e-1 1.706709772734e0 1.115173288537e0 1.334944902317e0 -1.252933322875e-2 7.814715132551e-2 1.011159831987e-1 4.162584339094e-3 1.121640308894e-2 1.310474467327e-2 1.501622666478e-2 4.926116594521e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967934073626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183717950930e0 4.192986342044e-1 1.670155771745e0 1.119002991095e0 1.344966074479e0 -1.551780855120e-3 8.021174950585e-2 1.033617530036e-1 4.092486071235e-3 1.165394026073e-2 1.313074899631e-2 1.519123066351e-2 4.702523527585e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965853565849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176502572704e0 4.225986528184e-1 1.675795526855e0 1.115046763026e0 1.338095817140e0 -2.466525887918e-4 8.043021560356e-2 1.085097132379e-1 4.059132068887e-3 1.153814745883e-2 1.364451181750e-2 1.514062909403e-2 4.738536613627e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.003174357401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.235211057393e0 3.899249427629e-1 1.694074348011e0 1.149578084833e0 1.356713128800e0 -1.768315662575e-2 7.004979022711e-2 7.914060599973e-2 3.883646595310e-3 1.095788649812e-2 1.217560204023e-2 1.440169102127e-2 4.746729844879e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.977481309032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197613484753e0 4.102990351730e-1 1.151448092106e0 1.127484725897e0 1.853312430638e0 1.619214740315e-1 8.064300909719e-2 -5.451023531564e-2 5.295834418476e-3 1.693239273697e-2 1.366230470789e-2 9.234720143914e-3 4.144040643146e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982888885878e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206677533671e0 4.053694458204e-1 1.167300435855e0 1.130365106450e0 1.852308437946e0 1.551089186447e-1 7.688569629442e-2 -5.959634880665e-2 5.322980187866e-3 1.652038760890e-2 1.333969791011e-2 9.236204262390e-3 4.050390034537e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.963650480382e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.171907562686e0 4.247343399057e-1 1.668075235700e0 1.127669245696e0 1.326535388685e0 3.310978534987e-3 8.070852351058e-2 1.111118186686e-1 4.248419128235e-3 1.162311957337e-2 1.372806796116e-2 1.515649588455e-2 4.841284446752e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.279732124377e-3" y3="-8.543608475357e-3" z3="1.979880052444e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191385604771e0" y3="6.991351613972e-1" z3="-1.414856205957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153991932296e0" y3="2.146783227973e0" z3="-3.938550143138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.509164735268e-2" y3="2.896188157166e0" z3="1.367871947013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514075869045e0" y3="1.406170332456e-3" z3="3.497848233462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267449461052e0" y3="6.808706861684e-1" z3="-2.702311613107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277447612332e0" y3="2.198644597110e0" z3="-2.175036977782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516652819566e0" y3="2.873799717706e0" z3="9.250315155953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951589475168e0" y3="2.266913899497e-2" z3="9.162732211239e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709567509464e0" y3="7.248015672509e-1" z3="-5.617241075779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688388735881e0" y3="2.148279834072e0" z3="-6.307393204078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912656133734e0" y3="2.898158010524e0" z3="-2.405255474370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378377369559e0" y3="-8.333365148021e-3" z3="-2.627361083025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183687791062e0" y3="6.949588331648e-1" z3="-1.398818097041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218754720951e0" y3="2.149843966826e0" z3="-3.681317896276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403794022243e0" y3="2.878501514978e0" z3="5.284895224073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881760506866e0" y3="-1.102018217306e-2" z3="1.621151340417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653085159676e0" y3="6.881712678864e-1" z3="-1.909057288873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662935380318e0" y3="2.193832057889e0" z3="-6.187264289300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867825131478e0" y3="2.858679799329e0" z3="3.935733490973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230701443450e1" y3="-1.398290236070e-3" z3="2.447073565339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106908629328e1" y3="7.072838016249e-1" z3="2.521069490440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106928350420e1" y3="2.146040203555e0" z3="3.627226478667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227884557671e1" y3="2.868880119131e0" z3="3.678562897568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471857630143e1" y3="2.115346177565e-2" z3="-7.005404070526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351791718143e1" y3="7.005343068120e-1" z3="8.919752654201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346952692110e1" y3="2.154630653054e0" z3="-9.273475483560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474130743246e1" y3="2.908749245433e0" z3="-1.830344775209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724149771724e1" y3="-2.470514491095e-2" z3="-3.956899256304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593465294081e1" y3="7.435324355323e-1" z3="-4.463872659652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599285383666e1" y3="2.174349919101e0" z3="-1.899405380187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719274442413e1" y3="2.842140553720e0" z3="-1.114601100907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969235262820e1" y3="2.933707243635e-2" z3="-4.289393029552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627970560e1" y3="7.444864019882e-1" z3="-2.007341373629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842538475554e1" y3="2.122252843253e0" z3="-2.015817141756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965920828109e1" y3="2.887458332936e0" z3="-3.294245201215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.538072382459e-2" y3="4.245420901761e0" z3="2.942177954327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233714909066e0" y3="4.956043443893e0" z3="3.451283407632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228323869872e0" y3="6.380596224142e0" z3="5.328156628206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.181993679002e-3" y3="7.092930915041e0" z3="5.707751566884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494486527166e0" y3="4.274158560999e0" z3="3.294908283996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255278754221e0" y3="4.977478684745e0" z3="4.325590013042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244559513516e0" y3="6.375119150521e0" z3="5.315162010395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476850722718e0" y3="7.111909395013e0" z3="4.073586644694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935778799888e0" y3="4.285855372853e0" z3="1.944544999119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719056398511e0" y3="4.977320487096e0" z3="3.686975284211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728291187420e0" y3="6.400698708982e0" z3="3.423280127691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926623526672e0" y3="7.069995940345e0" z3="1.016777639793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388029391002e0" y3="4.239459123459e0" z3="2.920706548922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150882759542e0" y3="4.961154728081e0" z3="2.723005792454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163343195379e0" y3="6.383176314331e0" z3="2.067833808919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388301014344e0" y3="7.051121679891e0" z3="1.147201580346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846341100004e0" y3="4.259350904467e0" z3="5.663313849407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612793346961e0" y3="4.957750487616e0" z3="4.751649007755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608768335822e0" y3="6.363850546399e0" z3="3.444417913831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849344799510e0" y3="7.053817840804e0" z3="2.897467068481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229757067749e1" y3="4.261734097966e0" z3="5.135457074996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107509502844e1" y3="4.974173259510e0" z3="6.292123824866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105779124808e1" y3="6.394423025628e0" z3="5.043801919190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230516814361e1" y3="7.120363630941e0" z3="4.177984466571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475402237093e1" y3="4.309598899800e0" z3="2.128824163533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354577206781e1" y3="4.986936625947e0" z3="4.411103557415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354327386033e1" y3="6.399125993770e0" z3="4.978760419483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477384887482e1" y3="7.099589275041e0" z3="3.944130687632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722127781125e1" y3="4.272942333564e0" z3="4.184521193207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598613165481e1" y3="4.991283299597e0" z3="1.783591639878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597791236914e1" y3="6.390070158903e0" z3="2.642068872459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719035051130e1" y3="7.134563362158e0" z3="-1.837757557645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967908493167e1" y3="4.273988957062e0" z3="1.221251460663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843780187348e1" y3="4.939311677872e0" z3="1.484749622994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848644476916e1" y3="6.388491212473e0" z3="1.905748720425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969003440327e1" y3="7.107755370002e0" z3="4.014564325617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.319450806006e-2" y3="8.492896282371e0" z3="4.208957635787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221781249410e0" y3="9.224555854151e0" z3="3.985645871754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225088434557e0" y3="1.065837154587e1" z3="2.726914265409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.132557507323e-2" y3="1.138005598295e1" z3="5.547995980362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455918335021e0" y3="8.478167828352e0" z3="2.109096893595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201360659083e0" y3="9.168307356067e0" z3="2.119001213202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215424846276e0" y3="1.063971743331e1" z3="-2.175722140748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489418707303e0" y3="1.135954200052e1" z3="-4.843388270034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897900175520e0" y3="8.451972217736e0" z3="-3.688688260348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629723980907e0" y3="9.201327257340e0" z3="-2.638523022101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685875661556e0" y3="1.065567903402e1" z3="-7.421012921300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915056724059e0" y3="1.134042920483e1" z3="4.464902869048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415171792677e0" y3="8.465437076681e0" z3="-2.484594856105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157033131041e0" y3="9.224819568440e0" z3="-4.348526332778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152287416127e0" y3="1.064809097364e1" z3="-7.406519283228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360905172059e0" y3="1.131888864394e1" z3="9.836491913536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840659498264e0" y3="8.448563695643e0" z3="-1.592132455706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621726252640e0" y3="9.221539959089e0" z3="8.346063652094e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612537287325e0" y3="1.059531483082e1" z3="6.219296446749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858024556172e0" y3="1.131488650674e1" z3="9.427289585094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232583533259e1" y3="8.455575884636e0" z3="6.199507858509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111615976843e1" y3="9.189151699349e0" z3="-3.015471103194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108552170793e1" y3="1.064345766707e1" z3="-7.062644744736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228760410191e1" y3="1.134706288177e1" z3="1.118820282168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479836734012e1" y3="8.501249368084e0" z3="1.595935507603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356649007835e1" y3="9.127994459598e0" z3="-2.193085210216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354724472602e1" y3="1.068356849218e1" z3="-2.916084756959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478121397290e1" y3="1.138058794804e1" z3="-4.610326435186e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721765563329e1" y3="8.561451640946e0" z3="2.524608222046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598956406530e1" y3="9.241394077500e0" z3="1.539855261036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599416702005e1" y3="1.066832733380e1" z3="6.442828602337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723036917454e1" y3="1.134453562725e1" z3="1.641842930958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966654164860e1" y3="8.514916838949e0" z3="4.211557182564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843073331614e1" y3="9.234336989938e0" z3="3.565426135414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843217948828e1" y3="1.065986410507e1" z3="3.410027773529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967610871973e1" y3="1.136821918187e1" z3="3.219658744930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.300695995460e-3" y3="1.276205811952e1" z3="-1.164402702375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203097916846e0" y3="1.350444462073e1" z3="1.735764826999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226258650576e0" y3="1.491284850370e1" z3="1.143814067378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.224180650532e-2" y3="1.565088687411e1" z3="-2.647641253524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493496513094e0" y3="1.275619351888e1" z3="1.622747435989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251517608336e0" y3="1.345672734733e1" z3="-2.926220653347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272238076622e0" y3="1.493553984683e1" z3="-3.239784836005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485233252075e0" y3="1.563523514261e1" z3="1.064800531284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913672335309e0" y3="1.275328917215e1" z3="2.120403542199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691847177146e0" y3="1.346990168504e1" z3="1.563430633197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682235267922e0" y3="1.490821476839e1" z3="2.192454133257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912944005308e0" y3="1.560583176636e1" z3="3.193597266085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372366163172e0" y3="1.274083525193e1" z3="2.630655888089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147864983067e0" y3="1.345712026335e1" z3="3.013541838432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150672200505e0" y3="1.487622477557e1" z3="3.207276696101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379636849293e0" y3="1.555264111023e1" z3="2.359821492229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848142035086e0" y3="1.272540754237e1" z3="1.912890645164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600598625097e0" y3="1.344419152588e1" z3="2.497693410607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583265769789e0" y3="1.484928861411e1" z3="1.994601900500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808109429658e0" y3="1.558542549505e1" z3="-1.393205412855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229540725418e1" y3="1.274091755168e1" z3="2.202013458325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633434259e1" y3="1.341680089792e1" z3="1.985055861186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109185760223e1" y3="1.484024020291e1" z3="-9.642491093303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233199077593e1" y3="1.557110279763e1" z3="7.290598099687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473314013698e1" y3="1.278151226103e1" z3="1.458822244444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352943060137e1" y3="1.347032905892e1" z3="2.344725689608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411063315e1" y3="1.490674705248e1" z3="2.216168180575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477231178751e1" y3="1.563849825510e1" z3="2.952895160076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726152491161e1" y3="1.278495075336e1" z3="-4.989637978546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597142053702e1" y3="1.353348909407e1" z3="-2.791035559659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599702179395e1" y3="1.494962306504e1" z3="3.148734402101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721842766449e1" y3="1.563180138037e1" z3="3.958750343799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968549354074e1" y3="1.279302814403e1" z3="3.003105267165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847976067823e1" y3="1.351388021294e1" z3="2.748829442934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846197822228e1" y3="1.491049705998e1" z3="3.566915196638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969107990328e1" y3="1.562134214213e1" z3="3.215444060401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.956126650083e-4" y3="1.711153215621e1" z3="-3.358864039295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234668887164e0" y3="1.778308374101e1" z3="3.536131823544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221847108536e0" y3="1.919550773858e1" z3="3.357418763095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716419785128e-2" y3="1.988692205816e1" z3="2.402782636646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471470170047e0" y3="1.703527822749e1" z3="2.857802709716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265908459150e0" y3="1.778250216493e1" z3="2.310737210932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261454423092e0" y3="1.916754585579e1" z3="2.932970733876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502504526821e0" y3="1.987966352201e1" z3="2.721292424584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900842582451e0" y3="1.701003035059e1" z3="3.232993480339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704061988525e0" y3="1.773909511600e1" z3="3.909266805632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715813095940e0" y3="1.916861377589e1" z3="3.269133914026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943558324860e0" y3="1.988467359416e1" z3="2.016292018355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398915746569e0" y3="1.698641821713e1" z3="-7.249692534989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118847320079e0" y3="1.773615819432e1" z3="-1.909161643147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160512505208e0" y3="1.918168848555e1" z3="1.770520030022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381584414467e0" y3="1.985903927649e1" z3="1.283713542611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846536461692e0" y3="1.703887077292e1" z3="8.209303334806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638665230277e0" y3="1.774001001691e1" z3="1.230509769279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627862061875e0" y3="1.913843494749e1" z3="1.571197721275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858892762231e0" y3="1.984028781667e1" z3="2.089584017019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229586799140e1" y3="1.699699587440e1" z3="-2.138024106695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105789046400e1" y3="1.772692543640e1" z3="5.553605050902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108140810376e1" y3="1.912928151381e1" z3="1.771476700464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231406926041e1" y3="1.985589063247e1" z3="1.765314771406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296619466e1" y3="1.703554635830e1" z3="2.238325818583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357966827334e1" y3="1.775008200305e1" z3="-1.459786581488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354429275442e1" y3="1.918814287033e1" z3="8.173718237259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475472480601e1" y3="1.988369221101e1" z3="2.810842409819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722389000434e1" y3="1.705085849311e1" z3="4.267074003560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599954951983e1" y3="1.775367355008e1" z3="3.008189552717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600297318964e1" y3="1.916747812360e1" z3="9.427783813868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721434743474e1" y3="1.984518587793e1" z3="2.470487021126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968369734420e1" y3="1.706111559698e1" z3="3.968439897279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844984464746e1" y3="1.776894138513e1" z3="4.246014194701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844206054057e1" y3="1.917598791060e1" z3="2.574205638317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966883743286e1" y3="1.989830706699e1" z3="2.040181894982e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339270506488e-1" y3="1.654869451782e1" z3="-1.394435582591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.685941110573e0" y3="1.732037926830e1" z3="-1.295875386752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299870040632e1" y3="1.736758624347e1" z3="-1.434859690930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352643594445e0" y3="1.418288310363e1" z3="-1.563881373796e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042745520157e1" y3="1.515931466070e1" z3="-1.383187589180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664128232361e1" y3="1.323313107199e1" z3="-1.291740868525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.138470286086e0" y3="9.747461538013e0" z3="-1.354781543791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904617417707e0" y3="8.810008695087e0" z3="-1.599399013102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356147302130e1" y3="9.859015728742e0" z3="-1.469234113880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099020466867e0" y3="8.695929345492e0" z3="-1.555145573370e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044711013213e1" y3="8.680363938937e0" z3="-1.485955406061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789313309467e1" y3="6.801924940922e0" z3="-1.249071924471e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775253540380e0" y3="2.645197537780e0" z3="-1.603779863209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.544318450981e0" y3="2.654359664742e0" z3="-1.538140609660e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394091998740e1" y3="2.622025845017e0" z3="-1.395918679034e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277834027525e0" y3="1.464359112780e0" z3="-1.483347245277e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777960966224e0" y3="1.519863855355e0" z3="-1.366603655225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656930681089e1" y3="2.573134063611e-1" z3="-1.652045848108e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0093,-.0085,.002;-1.1914,.6991,-.1415;-1.154,2.1468,-.3939;.0351,2.8962,.0014;2.5141,.0014,.035;1.2674,.6809,-.2702;1.2774,2.1986,-.2175;2.5167,2.8738,.0925;4.9516,.0227,.0092;3.7096,.7248,-.0562;3.6884,2.1483,-.0631;4.9127,2.8982,-.2405;7.3784,-.0083,-.0263;6.1837,.695,-.1399;6.2188,2.1498,-.3681;7.4038,2.8785,.0528;9.8818,-.011,.1621;8.6531,.6882,-.1909;8.6629,2.1938,-.0619;9.8678,2.8587,.3936;12.307,-.0014,.2447;11.0691,.7073,.2521;11.0693,2.146,.3627;12.2788,2.8689,.3679;14.7186,.0212,-.0701;13.5179,.7005,.0892;13.4695,2.1546,-.0927;14.7413,2.9087,-.183;17.2415,-.0247,-.3957;15.9347,.7435,-.4464;15.9929,2.1743,-.1899;17.1927,2.8421,-.1115;19.6924,.0293,-.0429;18.4663,.7445,-.2007;18.4254,2.1223,-.2016;19.6592,2.8875,-.3294;.0154,4.2454,.2942;-1.2337,4.956,.3451;-1.2283,6.3806,.5328;.0012,7.0929,.5708;2.4945,4.2742,.3295;1.2553,4.9775,.4326;1.2446,6.3751,.5315;2.4769,7.1119,.4074;4.9358,4.2859,.1945;3.7191,4.9773,.3687;3.7283,6.4007,.3423;4.9266,7.07,.1017;7.388,4.2395,.2921;6.1509,4.9612,.2723;6.1633,6.3832,.2068;7.3883,7.0511,.1147;9.8463,4.2594,.5663;8.6128,4.9578,.4752;8.6088,6.3639,.3444;9.8493,7.0538,.2897;12.2976,4.2617,.5135;11.0751,4.9742,.6292;11.0578,6.3944,.5044;12.3052,7.1204,.4178;14.754,4.3096,.2129;13.5458,4.9869,.4411;13.5433,6.3991,.4979;14.7738,7.0996,.3944;17.2213,4.2729,.0418;15.9861,4.9913,.1784;15.9779,6.3901,.2642;17.1904,7.1346,-.0184;19.6791,4.274,.1221;18.4378,4.9393,.1485;18.4864,6.3885,.0191;19.69,7.1078,.4015;-.0232,8.4929,.4209;-1.2218,9.2246,.3986;-1.2251,10.6584,.2727;-.0213,11.3801,.0555;2.4559,8.4782,.2109;1.2014,9.1683,.0212;1.2154,10.6397,-.2176;2.4894,11.3595,-.0484;4.8979,8.452,-.3689;3.6297,9.2013,-.2639;3.6859,10.6557,-.0742;4.9151,11.3404,.0446;7.4152,8.4654,-.2485;6.157,9.2248,-.4349;6.1523,10.6481,-.0741;7.3609,11.3189,.0984;9.8407,8.4486,-.1592;8.6217,9.2215,.0083;8.6125,10.5953,.0622;9.858,11.3149,.0943;12.3258,8.4556,.062;11.1162,9.1892,-.3015;11.0855,10.6435,-.0706;12.2876,11.3471,.0112;14.7984,8.5012,.1596;13.5665,9.128,-.2193;13.5472,10.6836,-.2916;14.7812,11.3806,-.0046;17.2177,8.5615,.2525;15.9896,9.2414,.154;15.9942,10.6683,.0644;17.2304,11.3445,.1642;19.6665,8.5149,.4212;18.4307,9.2343,.3565;18.4322,10.6599,.341;19.6761,11.3682,.322;-.0083,12.7621,-.0116;-1.2031,13.5044,.1736;-1.2263,14.9128,.1144;-.0222,15.6509,-.2648;2.4935,12.7562,.0162;1.2515,13.4567,-.2926;1.2722,14.9355,-.324;2.4852,15.6352,.1065;4.9137,12.7533,.212;3.6918,13.4699,.1563;3.6822,14.9082,.2192;4.9129,15.6058,.3194;7.3724,12.7408,.2631;6.1479,13.4571,.3014;6.1507,14.8762,.3207;7.3796,15.5526,.236;9.8481,12.7254,.1913;8.6006,13.4442,.2498;8.5833,14.8493,.1995;9.8081,15.5854,-.1393;12.2954,12.7409,.2202;11.0663,13.4168,.1985;11.0919,14.8402,-.0964;12.332,15.5711,.0729;14.7331,12.7815,.1459;13.5294,13.4703,.2345;13.5241,14.9067,.2216;14.7723,15.6385,.2953;17.2615,12.785,-.0499;15.9714,13.5335,-.0279;15.997,14.9496,.3149;17.2184,15.6318,.3959;19.6855,12.793,.3003;18.4798,13.5139,.2749;18.462,14.9105,.3567;19.6911,15.6213,.3215;-.0009,17.1115,-.0336;-1.2347,17.7831,.3536;-1.2218,19.1955,.3357;.0172,19.8869,.2403;2.4715,17.0353,.2858;1.2659,17.7825,.2311;1.2615,19.1675,.2933;2.5025,19.8797,.2721;4.9008,17.01,.3233;3.7041,17.7391,.3909;3.7158,19.1686,.3269;4.9436,19.8847,.2016;7.3989,16.9864,-.0725;6.1188,17.7362,-.0019;6.1605,19.1817,.1771;7.3816,19.859,.1284;9.8465,17.0389,.0821;8.6387,17.74,.1231;8.6279,19.1384,.1571;9.8589,19.8403,.209;12.2959,16.997,-.2138;11.0579,17.7269,.0555;11.0814,19.1293,.1771;12.3141,19.8559,.1765;14.793,17.0355,.2238;13.5797,17.7501,-.146;13.5443,19.1881,.0817;14.7547,19.8837,.0281;17.2239,17.0509,.4267;15.9995,17.7537,.3008;16.003,19.1675,.0943;17.2143,19.8452,.0247;19.6837,17.0611,.3968;18.4498,17.7689,.4246;18.4421,19.176,.2574;19.6688,19.8983,.204;-.1339,16.5487,-1.3944;6.6859,17.3204,-1.2959;12.9987,17.3676,-1.4349;1.3526,14.1829,-1.5639;10.4275,15.1593,-1.3832;16.6413,13.2331,-1.2917;1.1385,9.7475,-1.3548;6.9046,8.81,-1.5994;13.5615,9.859,-1.4692;4.099,8.6959,-1.5551;10.4471,8.6804,-1.486;17.8931,6.8019,-1.2491;-1.7753,2.6452,-1.6038;5.5443,2.6544,-1.5381;13.9409,2.622,-1.3959;1.2778,1.4644,-1.4833;8.778,1.5199,-1.3666;16.5693,.2573,-1.652;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="191">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.279732124377e-3" y3="-8.543608475357e-3" z3="1.979880052444e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191385604771e0" y3="6.991351613972e-1" z3="-1.414856205957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153991932296e0" y3="2.146783227973e0" z3="-3.938550143138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.509164735268e-2" y3="2.896188157166e0" z3="1.367871947013e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514075869045e0" y3="1.406170332456e-3" z3="3.497848233462e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267449461052e0" y3="6.808706861684e-1" z3="-2.702311613107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277447612332e0" y3="2.198644597110e0" z3="-2.175036977782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516652819566e0" y3="2.873799717706e0" z3="9.250315155953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951589475168e0" y3="2.266913899497e-2" z3="9.162732211239e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709567509464e0" y3="7.248015672509e-1" z3="-5.617241075779e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688388735881e0" y3="2.148279834072e0" z3="-6.307393204078e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912656133734e0" y3="2.898158010524e0" z3="-2.405255474370e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378377369559e0" y3="-8.333365148021e-3" z3="-2.627361083025e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183687791062e0" y3="6.949588331648e-1" z3="-1.398818097041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218754720951e0" y3="2.149843966826e0" z3="-3.681317896276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403794022243e0" y3="2.878501514978e0" z3="5.284895224073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881760506866e0" y3="-1.102018217306e-2" z3="1.621151340417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653085159676e0" y3="6.881712678864e-1" z3="-1.909057288873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662935380318e0" y3="2.193832057889e0" z3="-6.187264289300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867825131478e0" y3="2.858679799329e0" z3="3.935733490973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230701443450e1" y3="-1.398290236070e-3" z3="2.447073565339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106908629328e1" y3="7.072838016249e-1" z3="2.521069490440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106928350420e1" y3="2.146040203555e0" z3="3.627226478667e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227884557671e1" y3="2.868880119131e0" z3="3.678562897568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471857630143e1" y3="2.115346177565e-2" z3="-7.005404070526e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351791718143e1" y3="7.005343068120e-1" z3="8.919752654201e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346952692110e1" y3="2.154630653054e0" z3="-9.273475483560e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474130743246e1" y3="2.908749245433e0" z3="-1.830344775209e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724149771724e1" y3="-2.470514491095e-2" z3="-3.956899256304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593465294081e1" y3="7.435324355323e-1" z3="-4.463872659652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599285383666e1" y3="2.174349919101e0" z3="-1.899405380187e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719274442413e1" y3="2.842140553720e0" z3="-1.114601100907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969235262820e1" y3="2.933707243635e-2" z3="-4.289393029552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627970560e1" y3="7.444864019882e-1" z3="-2.007341373629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842538475554e1" y3="2.122252843253e0" z3="-2.015817141756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965920828109e1" y3="2.887458332936e0" z3="-3.294245201215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.538072382459e-2" y3="4.245420901761e0" z3="2.942177954327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233714909066e0" y3="4.956043443893e0" z3="3.451283407632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228323869872e0" y3="6.380596224142e0" z3="5.328156628206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.181993679002e-3" y3="7.092930915041e0" z3="5.707751566884e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494486527166e0" y3="4.274158560999e0" z3="3.294908283996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255278754221e0" y3="4.977478684745e0" z3="4.325590013042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244559513516e0" y3="6.375119150521e0" z3="5.315162010395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476850722718e0" y3="7.111909395013e0" z3="4.073586644694e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935778799888e0" y3="4.285855372853e0" z3="1.944544999119e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719056398511e0" y3="4.977320487096e0" z3="3.686975284211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728291187420e0" y3="6.400698708982e0" z3="3.423280127691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926623526672e0" y3="7.069995940345e0" z3="1.016777639793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388029391002e0" y3="4.239459123459e0" z3="2.920706548922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150882759542e0" y3="4.961154728081e0" z3="2.723005792454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163343195379e0" y3="6.383176314331e0" z3="2.067833808919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388301014344e0" y3="7.051121679891e0" z3="1.147201580346e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846341100004e0" y3="4.259350904467e0" z3="5.663313849407e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612793346961e0" y3="4.957750487616e0" z3="4.751649007755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608768335822e0" y3="6.363850546399e0" z3="3.444417913831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849344799510e0" y3="7.053817840804e0" z3="2.897467068481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229757067749e1" y3="4.261734097966e0" z3="5.135457074996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107509502844e1" y3="4.974173259510e0" z3="6.292123824866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105779124808e1" y3="6.394423025628e0" z3="5.043801919190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230516814361e1" y3="7.120363630941e0" z3="4.177984466571e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475402237093e1" y3="4.309598899800e0" z3="2.128824163533e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354577206781e1" y3="4.986936625947e0" z3="4.411103557415e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354327386033e1" y3="6.399125993770e0" z3="4.978760419483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477384887482e1" y3="7.099589275041e0" z3="3.944130687632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722127781125e1" y3="4.272942333564e0" z3="4.184521193207e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598613165481e1" y3="4.991283299597e0" z3="1.783591639878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597791236914e1" y3="6.390070158903e0" z3="2.642068872459e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719035051130e1" y3="7.134563362158e0" z3="-1.837757557645e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967908493167e1" y3="4.273988957062e0" z3="1.221251460663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843780187348e1" y3="4.939311677872e0" z3="1.484749622994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848644476916e1" y3="6.388491212473e0" z3="1.905748720425e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969003440327e1" y3="7.107755370002e0" z3="4.014564325617e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.319450806006e-2" y3="8.492896282371e0" z3="4.208957635787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221781249410e0" y3="9.224555854151e0" z3="3.985645871754e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225088434557e0" y3="1.065837154587e1" z3="2.726914265409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.132557507323e-2" y3="1.138005598295e1" z3="5.547995980362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455918335021e0" y3="8.478167828352e0" z3="2.109096893595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201360659083e0" y3="9.168307356067e0" z3="2.119001213202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215424846276e0" y3="1.063971743331e1" z3="-2.175722140748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489418707303e0" y3="1.135954200052e1" z3="-4.843388270034e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897900175520e0" y3="8.451972217736e0" z3="-3.688688260348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629723980907e0" y3="9.201327257340e0" z3="-2.638523022101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685875661556e0" y3="1.065567903402e1" z3="-7.421012921300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915056724059e0" y3="1.134042920483e1" z3="4.464902869048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415171792677e0" y3="8.465437076681e0" z3="-2.484594856105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157033131041e0" y3="9.224819568440e0" z3="-4.348526332778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152287416127e0" y3="1.064809097364e1" z3="-7.406519283228e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360905172059e0" y3="1.131888864394e1" z3="9.836491913536e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840659498264e0" y3="8.448563695643e0" z3="-1.592132455706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621726252640e0" y3="9.221539959089e0" z3="8.346063652094e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612537287325e0" y3="1.059531483082e1" z3="6.219296446749e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858024556172e0" y3="1.131488650674e1" z3="9.427289585094e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232583533259e1" y3="8.455575884636e0" z3="6.199507858509e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111615976843e1" y3="9.189151699349e0" z3="-3.015471103194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108552170793e1" y3="1.064345766707e1" z3="-7.062644744736e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228760410191e1" y3="1.134706288177e1" z3="1.118820282168e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479836734012e1" y3="8.501249368084e0" z3="1.595935507603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356649007835e1" y3="9.127994459598e0" z3="-2.193085210216e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354724472602e1" y3="1.068356849218e1" z3="-2.916084756959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478121397290e1" y3="1.138058794804e1" z3="-4.610326435186e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721765563329e1" y3="8.561451640946e0" z3="2.524608222046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598956406530e1" y3="9.241394077500e0" z3="1.539855261036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599416702005e1" y3="1.066832733380e1" z3="6.442828602337e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723036917454e1" y3="1.134453562725e1" z3="1.641842930958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966654164860e1" y3="8.514916838949e0" z3="4.211557182564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843073331614e1" y3="9.234336989938e0" z3="3.565426135414e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843217948828e1" y3="1.065986410507e1" z3="3.410027773529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967610871973e1" y3="1.136821918187e1" z3="3.219658744930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.300695995460e-3" y3="1.276205811952e1" z3="-1.164402702375e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203097916846e0" y3="1.350444462073e1" z3="1.735764826999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226258650576e0" y3="1.491284850370e1" z3="1.143814067378e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.224180650532e-2" y3="1.565088687411e1" z3="-2.647641253524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493496513094e0" y3="1.275619351888e1" z3="1.622747435989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251517608336e0" y3="1.345672734733e1" z3="-2.926220653347e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272238076622e0" y3="1.493553984683e1" z3="-3.239784836005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485233252075e0" y3="1.563523514261e1" z3="1.064800531284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913672335309e0" y3="1.275328917215e1" z3="2.120403542199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691847177146e0" y3="1.346990168504e1" z3="1.563430633197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682235267922e0" y3="1.490821476839e1" z3="2.192454133257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912944005308e0" y3="1.560583176636e1" z3="3.193597266085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372366163172e0" y3="1.274083525193e1" z3="2.630655888089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147864983067e0" y3="1.345712026335e1" z3="3.013541838432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150672200505e0" y3="1.487622477557e1" z3="3.207276696101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379636849293e0" y3="1.555264111023e1" z3="2.359821492229e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848142035086e0" y3="1.272540754237e1" z3="1.912890645164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600598625097e0" y3="1.344419152588e1" z3="2.497693410607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583265769789e0" y3="1.484928861411e1" z3="1.994601900500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808109429658e0" y3="1.558542549505e1" z3="-1.393205412855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229540725418e1" y3="1.274091755168e1" z3="2.202013458325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633434259e1" y3="1.341680089792e1" z3="1.985055861186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109185760223e1" y3="1.484024020291e1" z3="-9.642491093303e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233199077593e1" y3="1.557110279763e1" z3="7.290598099687e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473314013698e1" y3="1.278151226103e1" z3="1.458822244444e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352943060137e1" y3="1.347032905892e1" z3="2.344725689608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411063315e1" y3="1.490674705248e1" z3="2.216168180575e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477231178751e1" y3="1.563849825510e1" z3="2.952895160076e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726152491161e1" y3="1.278495075336e1" z3="-4.989637978546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597142053702e1" y3="1.353348909407e1" z3="-2.791035559659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599702179395e1" y3="1.494962306504e1" z3="3.148734402101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721842766449e1" y3="1.563180138037e1" z3="3.958750343799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968549354074e1" y3="1.279302814403e1" z3="3.003105267165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847976067823e1" y3="1.351388021294e1" z3="2.748829442934e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846197822228e1" y3="1.491049705998e1" z3="3.566915196638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969107990328e1" y3="1.562134214213e1" z3="3.215444060401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.956126650083e-4" y3="1.711153215621e1" z3="-3.358864039295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234668887164e0" y3="1.778308374101e1" z3="3.536131823544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221847108536e0" y3="1.919550773858e1" z3="3.357418763095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716419785128e-2" y3="1.988692205816e1" z3="2.402782636646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471470170047e0" y3="1.703527822749e1" z3="2.857802709716e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265908459150e0" y3="1.778250216493e1" z3="2.310737210932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261454423092e0" y3="1.916754585579e1" z3="2.932970733876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502504526821e0" y3="1.987966352201e1" z3="2.721292424584e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900842582451e0" y3="1.701003035059e1" z3="3.232993480339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704061988525e0" y3="1.773909511600e1" z3="3.909266805632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715813095940e0" y3="1.916861377589e1" z3="3.269133914026e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943558324860e0" y3="1.988467359416e1" z3="2.016292018355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398915746569e0" y3="1.698641821713e1" z3="-7.249692534989e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118847320079e0" y3="1.773615819432e1" z3="-1.909161643147e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160512505208e0" y3="1.918168848555e1" z3="1.770520030022e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381584414467e0" y3="1.985903927649e1" z3="1.283713542611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846536461692e0" y3="1.703887077292e1" z3="8.209303334806e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638665230277e0" y3="1.774001001691e1" z3="1.230509769279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627862061875e0" y3="1.913843494749e1" z3="1.571197721275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858892762231e0" y3="1.984028781667e1" z3="2.089584017019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229586799140e1" y3="1.699699587440e1" z3="-2.138024106695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105789046400e1" y3="1.772692543640e1" z3="5.553605050902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108140810376e1" y3="1.912928151381e1" z3="1.771476700464e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231406926041e1" y3="1.985589063247e1" z3="1.765314771406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296619466e1" y3="1.703554635830e1" z3="2.238325818583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357966827334e1" y3="1.775008200305e1" z3="-1.459786581488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354429275442e1" y3="1.918814287033e1" z3="8.173718237259e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475472480601e1" y3="1.988369221101e1" z3="2.810842409819e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722389000434e1" y3="1.705085849311e1" z3="4.267074003560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599954951983e1" y3="1.775367355008e1" z3="3.008189552717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600297318964e1" y3="1.916747812360e1" z3="9.427783813868e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721434743474e1" y3="1.984518587793e1" z3="2.470487021126e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968369734420e1" y3="1.706111559698e1" z3="3.968439897279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844984464746e1" y3="1.776894138513e1" z3="4.246014194701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844206054057e1" y3="1.917598791060e1" z3="2.574205638317e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966883743286e1" y3="1.989830706699e1" z3="2.040181894982e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339270506488e-1" y3="1.654869451782e1" z3="-1.394435582591e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.685941110573e0" y3="1.732037926830e1" z3="-1.295875386752e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299870040632e1" y3="1.736758624347e1" z3="-1.434859690930e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352643594445e0" y3="1.418288310363e1" z3="-1.563881373796e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042745520157e1" y3="1.515931466070e1" z3="-1.383187589180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664128232361e1" y3="1.323313107199e1" z3="-1.291740868525e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.138470286086e0" y3="9.747461538013e0" z3="-1.354781543791e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904617417707e0" y3="8.810008695087e0" z3="-1.599399013102e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356147302130e1" y3="9.859015728742e0" z3="-1.469234113880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099020466867e0" y3="8.695929345492e0" z3="-1.555145573370e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044711013213e1" y3="8.680363938937e0" z3="-1.485955406061e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789313309467e1" y3="6.801924940922e0" z3="-1.249071924471e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775253540380e0" y3="2.645197537780e0" z3="-1.603779863209e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.544318450981e0" y3="2.654359664742e0" z3="-1.538140609660e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394091998740e1" y3="2.622025845017e0" z3="-1.395918679034e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277834027525e0" y3="1.464359112780e0" z3="-1.483347245277e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777960966224e0" y3="1.519863855355e0" z3="-1.366603655225e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656930681089e1" y3="2.573134063611e-1" z3="-1.652045848108e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0093,-.0085,.002;-1.1914,.6991,-.1415;-1.154,2.1468,-.3939;.0351,2.8962,.0014;2.5141,.0014,.035;1.2674,.6809,-.2702;1.2774,2.1986,-.2175;2.5167,2.8738,.0925;4.9516,.0227,.0092;3.7096,.7248,-.0562;3.6884,2.1483,-.0631;4.9127,2.8982,-.2405;7.3784,-.0083,-.0263;6.1837,.695,-.1399;6.2188,2.1498,-.3681;7.4038,2.8785,.0528;9.8818,-.011,.1621;8.6531,.6882,-.1909;8.6629,2.1938,-.0619;9.8678,2.8587,.3936;12.307,-.0014,.2447;11.0691,.7073,.2521;11.0693,2.146,.3627;12.2788,2.8689,.3679;14.7186,.0212,-.0701;13.5179,.7005,.0892;13.4695,2.1546,-.0927;14.7413,2.9087,-.183;17.2415,-.0247,-.3957;15.9347,.7435,-.4464;15.9929,2.1743,-.1899;17.1927,2.8421,-.1115;19.6924,.0293,-.0429;18.4663,.7445,-.2007;18.4254,2.1223,-.2016;19.6592,2.8875,-.3294;.0154,4.2454,.2942;-1.2337,4.956,.3451;-1.2283,6.3806,.5328;.0012,7.0929,.5708;2.4945,4.2742,.3295;1.2553,4.9775,.4326;1.2446,6.3751,.5315;2.4769,7.1119,.4074;4.9358,4.2859,.1945;3.7191,4.9773,.3687;3.7283,6.4007,.3423;4.9266,7.07,.1017;7.388,4.2395,.2921;6.1509,4.9612,.2723;6.1633,6.3832,.2068;7.3883,7.0511,.1147;9.8463,4.2594,.5663;8.6128,4.9578,.4752;8.6088,6.3639,.3444;9.8493,7.0538,.2897;12.2976,4.2617,.5135;11.0751,4.9742,.6292;11.0578,6.3944,.5044;12.3052,7.1204,.4178;14.754,4.3096,.2129;13.5458,4.9869,.4411;13.5433,6.3991,.4979;14.7738,7.0996,.3944;17.2213,4.2729,.0418;15.9861,4.9913,.1784;15.9779,6.3901,.2642;17.1904,7.1346,-.0184;19.6791,4.274,.1221;18.4378,4.9393,.1485;18.4864,6.3885,.0191;19.69,7.1078,.4015;-.0232,8.4929,.4209;-1.2218,9.2246,.3986;-1.2251,10.6584,.2727;-.0213,11.3801,.0555;2.4559,8.4782,.2109;1.2014,9.1683,.0212;1.2154,10.6397,-.2176;2.4894,11.3595,-.0484;4.8979,8.452,-.3689;3.6297,9.2013,-.2639;3.6859,10.6557,-.0742;4.9151,11.3404,.0446;7.4152,8.4654,-.2485;6.157,9.2248,-.4349;6.1523,10.6481,-.0741;7.3609,11.3189,.0984;9.8407,8.4486,-.1592;8.6217,9.2215,.0083;8.6125,10.5953,.0622;9.858,11.3149,.0943;12.3258,8.4556,.062;11.1162,9.1892,-.3015;11.0855,10.6435,-.0706;12.2876,11.3471,.0112;14.7984,8.5012,.1596;13.5665,9.128,-.2193;13.5472,10.6836,-.2916;14.7812,11.3806,-.0046;17.2177,8.5615,.2525;15.9896,9.2414,.154;15.9942,10.6683,.0644;17.2304,11.3445,.1642;19.6665,8.5149,.4212;18.4307,9.2343,.3565;18.4322,10.6599,.341;19.6761,11.3682,.322;-.0083,12.7621,-.0116;-1.2031,13.5044,.1736;-1.2263,14.9128,.1144;-.0222,15.6509,-.2648;2.4935,12.7562,.0162;1.2515,13.4567,-.2926;1.2722,14.9355,-.324;2.4852,15.6352,.1065;4.9137,12.7533,.212;3.6918,13.4699,.1563;3.6822,14.9082,.2192;4.9129,15.6058,.3194;7.3724,12.7408,.2631;6.1479,13.4571,.3014;6.1507,14.8762,.3207;7.3796,15.5526,.236;9.8481,12.7254,.1913;8.6006,13.4442,.2498;8.5833,14.8493,.1995;9.8081,15.5854,-.1393;12.2954,12.7409,.2202;11.0663,13.4168,.1985;11.0919,14.8402,-.0964;12.332,15.5711,.0729;14.7331,12.7815,.1459;13.5294,13.4703,.2345;13.5241,14.9067,.2216;14.7723,15.6385,.2953;17.2615,12.785,-.0499;15.9714,13.5335,-.0279;15.997,14.9496,.3149;17.2184,15.6318,.3959;19.6855,12.793,.3003;18.4798,13.5139,.2749;18.462,14.9105,.3567;19.6911,15.6213,.3215;-.0009,17.1115,-.0336;-1.2347,17.7831,.3536;-1.2218,19.1955,.3357;.0172,19.8869,.2403;2.4715,17.0353,.2858;1.2659,17.7825,.2311;1.2615,19.1675,.2933;2.5025,19.8797,.2721;4.9008,17.01,.3233;3.7041,17.7391,.3909;3.7158,19.1686,.3269;4.9436,19.8847,.2016;7.3989,16.9864,-.0725;6.1188,17.7362,-.0019;6.1605,19.1817,.1771;7.3816,19.859,.1284;9.8465,17.0389,.0821;8.6387,17.74,.1231;8.6279,19.1384,.1571;9.8589,19.8403,.209;12.2959,16.997,-.2138;11.0579,17.7269,.0555;11.0814,19.1293,.1771;12.3141,19.8559,.1765;14.793,17.0355,.2238;13.5797,17.7501,-.146;13.5443,19.1881,.0817;14.7547,19.8837,.0281;17.2239,17.0509,.4267;15.9995,17.7537,.3008;16.003,19.1675,.0943;17.2143,19.8452,.0247;19.6837,17.0611,.3968;18.4498,17.7689,.4246;18.4421,19.176,.2574;19.6688,19.8983,.204;-.1339,16.5487,-1.3944;6.6859,17.3204,-1.2959;12.9987,17.3676,-1.4349;1.3526,14.1829,-1.5639;10.4275,15.1593,-1.3832;16.6413,13.2331,-1.2917;1.1385,9.7475,-1.3548;6.9046,8.81,-1.5994;13.5615,9.859,-1.4692;4.099,8.6959,-1.5551;10.4471,8.6804,-1.486;17.8931,6.8019,-1.2491;-1.7753,2.6452,-1.6038;5.5443,2.6544,-1.5381;13.9409,2.622,-1.3959;1.2778,1.4644,-1.4833;8.778,1.5199,-1.3666;16.5693,.2573,-1.652;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6437295</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6569607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0270219</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6542312</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6393070</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0325318</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6426240</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6499283</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284369</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6426985</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6436843</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283384</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6424905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6422577</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0282043</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6425453</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6422333</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281974</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6424898</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6422825</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281350</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6424842</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6423888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281059</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.642227</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.225375816163e-2 -2.050296545647e-2 3.099393494416e-3 1.437752627475e-2 2.850029118395e-3 -2.035443917175e-3 -2.490635911242e-2 3.769905660052e-3 -2.038940407093e-2 -7.079539067795e-3 -1.879723976436e-2 -1.443594891003e-3 1.343521401013e-2 -5.077101699940e-3 8.813633406987e-3 3.077065630533e-2 -2.215854647758e-3 1.932630175963e-2 -3.107650919648e-2 1.977618309880e-2 8.778109619845e-3 -2.395379802547e-2 1.634100287338e-2 9.937222250844e-3 -5.627290027640e-4 -1.042765421603e-2 1.969149360507e-2 2.044029205438e-2 1.749825381617e-2 -7.503224024337e-3 1.519749540141e-2 -8.835970754809e-3 -7.810463169568e-3 4.792932394755e-3 1.074579717806e-2 -1.447207862132e-2 4.213003442830e-3 -1.394277020186e-2 4.070271140214e-3 -7.777353317610e-3 -4.087242849296e-4 1.880220938917e-2 -5.125453515090e-3 -3.783857243183e-2 2.069773394782e-2 9.246678778928e-3 9.005828242455e-4 2.312135580884e-2 -1.122663200082e-2 2.095278771026e-2 
-2.882793849097e-4 -1.070460808511e-2 -3.543270040424e-2 6.380900839797e-3 7.883342232763e-3 1.847396969854e-4 2.503843005667e-2 -1.210737118357e-2 1.995435476713e-2 3.027759603139e-3 -1.522756431125e-2 6.893766189595e-3 1.175011041519e-2 -1.797221391380e-3 2.824862110237e-2 1.109670422617e-2 -2.477290260143e-2 -1.963028664185e-2 -8.305184569952e-3 -9.134430916137e-3 -1.309155045565e-2 1.186831462053e-2 1.487320512752e-2 3.014688788619e-2 -3.390743864602e-3 -1.453261271426e-2 8.821264423484e-3 1.791615179800e-3 -7.249997054133e-3 6.891007031711e-3 1.641503831922e-3 1.682434885879e-2 9.928208993592e-3 3.106502453676e-3 -2.574421596864e-2 3.181793538144e-2 -8.027795387917e-3 -1.323878653998e-2 -2.525988509770e-3 -1.762324697948e-2 -5.249768614208e-3 -1.465112509599e-2 -2.266298568269e-2 -7.899670747552e-3 -1.268954319913e-2 -3.387753929052e-2 -5.698366252984e-3 8.544805005222e-3 -6.494162358191e-3 -7.062139614939e-3 -1.058374624590e-2 -7.161211865011e-3 -1.466893076922e-2 -1.441652427959e-2 1.342318360185e-2 
9.661897255657e-3 -2.741628591798e-3 1.438029440428e-2 1.646868602081e-2 -2.115128860803e-3 -5.144439066585e-3 -3.044430931954e-2 -1.765281875486e-2 -2.221644221115e-2 2.741929880754e-2 2.816513139538e-2 -1.085180077914e-3 6.013373759210e-3 -2.178074524843e-2 -1.004264277024e-2 2.004566461068e-2 -1.353162041924e-3 2.708592429204e-3 1.465973423062e-2 -4.498837661191e-3 2.382788250604e-2 9.723825982814e-4 1.764834542938e-3 -1.033934548486e-2 -1.549686330860e-2 8.139009990188e-3 -1.650787900449e-3 3.774829762055e-2 -4.737007433982e-3 -2.634064359273e-2 -1.021665514884e-2 1.422524019423e-3 5.708354125221e-3 3.980009001826e-2 -1.352589197390e-3 -4.953504660266e-3 4.047412847996e-3 1.084503798467e-2 -1.261978608425e-2 -1.399670249308e-2 2.445788033225e-2 -1.253460983344e-2 -3.339368267640e-2 -4.686981701206e-4 1.268039116768e-3 -2.544390711958e-3 -1.192209725715e-2 4.320578809759e-4 3.137367478545e-2 5.022655398077e-3 -1.235425993809e-3 1.121969407148e-2 -2.794597501108e-3 5.448933460917e-3 1.670231426041e-2 
1.818083930773e-3 -4.521634493071e-3 -5.124632297513e-3 1.408415787099e-2 -5.839895987726e-3 4.974422236114e-3 3.695830596837e-2 -4.623698372351e-3 3.523619680810e-2 -1.000137693385e-2 -3.530055048174e-4 7.180017515996e-3 -5.782343725299e-3 1.651123089874e-3 1.143793419418e-3 1.720097820577e-2 -1.818532624764e-2 1.554613994291e-2 -7.891553395005e-3 9.330754281973e-3 -6.533688605012e-4 7.244387460927e-3 1.816976664195e-2 -2.191695141437e-2 3.446548376226e-2 -7.765514005192e-3 6.459431901986e-3 -4.626325269812e-3 -1.308701732441e-2 -3.631281738225e-2 2.647649535205e-3 7.276837625973e-3 -1.913381728971e-2 8.982017156187e-3 1.224806699687e-2 -1.215563018293e-2 -2.300591269607e-3 5.885679620768e-3 1.692660880975e-2 -2.344833146883e-2 8.197578592779e-3 1.017221184553e-3 -1.226005328720e-2 2.117651818951e-2 1.600052293158e-2 1.608543032831e-2 2.173995577813e-3 -2.393395005946e-2 -3.604215712541e-3 -3.163898880325e-3 8.924551064142e-3 -7.646642352496e-3 -7.233731844083e-3 -1.317324576167e-2 -1.854639915795e-2 
-2.791583129616e-2 -4.392899919156e-3 1.129992848157e-2 -1.713022728438e-2 -2.010641254919e-2 -2.307039378523e-2 3.165340739257e-2 -3.646423722013e-3 -6.204290131591e-3 2.147044449229e-2 1.017735952793e-2 1.469494169713e-2 2.965771925105e-2 5.430850549425e-3 -2.672865781102e-2 -1.764158937313e-2 -2.579398486113e-2 -8.317228324916e-3 -2.199895584846e-2 -4.738374610943e-3 5.528235007573e-3 2.290032907128e-3 -4.650142339991e-3 5.013835995181e-2 2.476774976166e-3 2.979211702802e-3 -1.606226907686e-2 9.965436337452e-3 -2.575977343049e-3 -1.303475459942e-3 -9.188484286241e-3 5.090659367159e-3 -1.867163168533e-2 -9.065361728359e-3 -1.201177340602e-2 -3.836761463254e-3 -1.127539251490e-2 7.538363700021e-3 1.778401931477e-2 -8.647347198807e-3 1.128737852258e-2 -2.252491183309e-2 4.460606713293e-3 6.967023045089e-3 2.487576715716e-2 1.535683779739e-2 3.257472664560e-2 2.189445457725e-2 -2.795453631182e-2 -4.930444511981e-2 -1.524384766136e-2 1.729630715968e-3 2.186332603878e-2 -8.879728976905e-3 2.782040040430e-3 
1.447734805027e-2 -1.181262326393e-2 -5.654586888817e-4 -6.944780643926e-3 -1.627080344464e-2 -3.583924760324e-3 -1.488305744516e-2 -3.654415966602e-4 -1.925458063054e-2 3.134061649347e-2 -1.561088607239e-2 -5.122594817657e-3 -4.211672317438e-2 1.497485657214e-2 3.640306443511e-3 2.747806770096e-2 2.366923532053e-2 2.297097846531e-4 5.631988058822e-3 -1.703924173513e-2 -1.858085168144e-2 -2.304494262128e-2 5.288925243101e-4 -3.581677944166e-4 -2.546017438715e-3 1.509912239790e-2 -8.227282747732e-3 -6.453298975469e-3 3.409935248124e-2 -9.825917932152e-3 1.906470827608e-2 2.490331637201e-2 1.718906679178e-2 2.608269510386e-3 6.601786849408e-3 -2.997659955457e-3 2.421247125083e-3 4.164291272501e-2 -1.470161799859e-3 -4.239983033459e-2 -4.456734954860e-5 -1.040537379603e-2 1.326922074107e-2 2.066220590089e-2 1.690542926986e-2 -3.959480350738e-2 -1.599046123866e-2 2.767246556877e-3 2.146852473809e-2 1.681043359424e-2 1.878324468172e-3 -3.217415759585e-3 4.734242788502e-3 3.722566675669e-2 -1.718152671488e-2 
-1.585701529578e-2 1.223110484485e-2 -5.971759394436e-3 -1.908954536898e-2 -4.263785011053e-3 -1.618334047377e-2 1.542506136369e-2 -8.724355637389e-3 -5.877314210305e-4 1.723713128756e-2 1.613825225290e-2 3.399878713924e-2 -1.092501902084e-2 1.702601425504e-2 3.284503148726e-5 2.287199659927e-3 -8.310957891816e-3 -2.360106745700e-2 2.259423186411e-2 4.985014161437e-3 4.125165054875e-2 -7.775190293574e-3 -1.255324501596e-2 -6.946575802391e-3 -1.718963889051e-3 4.096943089080e-4 -4.938644612562e-2 -1.277356141369e-2 1.948468532004e-2 -4.417978635506e-3 -4.222899265592e-2 -3.805629368003e-3 3.403808309466e-3 2.030151722821e-3 1.496874815564e-2 -4.620021743178e-3 -4.127054331808e-2 -1.071697281663e-2 1.200753422270e-2 9.435352565871e-3 6.751504961053e-3 3.811567663890e-4 1.476206771290e-3 -1.006849771241e-2 -2.114978621164e-2 1.433404566681e-2 -6.492790912289e-3 -3.121928210744e-3 -1.940452573688e-2 -3.275270513686e-2 -1.477083258697e-2 -1.759735586861e-2 -1.330839088894e-2 -2.914498065358e-3 4.592460529427e-4 
-5.227644301779e-3 1.670022365784e-2 2.728727501095e-2 -2.647876301802e-4 -1.216172378072e-3 -2.230517115811e-4 -1.316080306566e-2 9.342864661409e-3 -2.579528500868e-2 -5.540719298364e-3 -9.631623325101e-3 -3.008165338602e-3 4.691803290525e-4 2.435283391963e-2 -9.942354171474e-3 -9.610273905103e-3 -1.595446760724e-2 -1.583542559442e-2 4.082191386221e-2 9.690029332992e-3 -1.441103188424e-2 1.226574025898e-3 -3.664420758677e-3 -3.095852307639e-2 1.886082054800e-2 3.754243352290e-3 -2.653718309372e-3 7.154832645556e-3 -1.599938197101e-4 -8.986194045496e-3 1.427577364165e-2 1.352769814202e-2 2.723254237928e-3 1.545326827636e-2 -3.887732379846e-3 2.624756738007e-2 -5.852237473053e-3 -2.190621894684e-2 1.302049698581e-2 -1.117998589774e-2 9.022212361069e-3 -1.237554049421e-2 3.527351292907e-3 1.944128691298e-2 -1.943668126587e-2 1.340416033378e-3 3.328925437008e-2 1.383979878633e-2 3.282973409527e-3 2.776700935283e-3 1.893084380776e-2 -1.354104715497e-2 2.757542523159e-3 1.172759244477e-2 1.071891869504e-2 
-4.872711163784e-3 -1.824612889188e-2 -1.073769321709e-2 -1.261781720130e-3 -7.491144300294e-3 -2.388647057354e-3 1.607034904551e-2 1.174547676768e-2 1.217158416337e-2 6.384588504011e-3 1.907418735014e-2 -8.839315782538e-3 2.744811715460e-3 -4.204300638836e-2 -3.445167979242e-3 -9.690883107163e-3 1.893305398884e-2 -1.081033078980e-2 1.239346646745e-2 -2.504565566523e-2 -8.033897406643e-3 -4.995831775430e-3 2.247797143648e-2 -5.622712414813e-3 -7.504001566624e-3 -1.299083239756e-2 -1.551496406210e-2 1.348883637867e-2 7.164528692638e-4 -1.240786707461e-2 -3.463681008320e-3 3.466246229074e-2 -8.869381060633e-3 3.100642158966e-2 -1.001909856317e-2 -3.234505341903e-3 2.198447918140e-2 -7.440224714878e-3 3.322812638628e-3 -1.684347747632e-3 3.663023605132e-2 2.024241494639e-2 -1.877708732059e-2 3.045118288969e-2 -1.065375851394e-2 2.940984144991e-3 -1.236098933643e-2 3.654765133427e-3 -6.442894469757e-3 1.600164058784e-2 2.349235332831e-2 1.892983070570e-2 -1.831476382674e-2 1.565833697890e-2 -2.552225400767e-2 
6.662532859644e-3 -2.307904014520e-2 5.505600027961e-3 1.899927189986e-2 -4.026542153073e-3 -1.946315917819e-2 1.507017232165e-2 -9.841141911650e-3 -1.752215465480e-4 -2.415812284535e-2 5.484498835221e-3 8.591252371838e-3 -9.970511640165e-3 1.475816592761e-2 -7.134686913734e-3 1.168773619312e-2 2.134832693551e-3 -3.316323275538e-4 4.865613570964e-4 -9.529647401630e-3 -3.852311986325e-2 -2.710939964612e-2 -1.134879483434e-2 1.422087486171e-2 1.223892677484e-2 -4.319981755997e-3 -7.000845930882e-3 8.799148377241e-3 7.457308661148e-3 -8.920798515966e-3 -9.030796225042e-3 2.963348127379e-2 2.846805692915e-2 -7.753018201754e-3 -3.487358308643e-3 -5.573304168421e-3 -3.198171063338e-3 -3.179165187466e-3 2.337932056469e-2 7.285042439533e-3 4.390783233733e-3 -3.033847223748e-3 -9.180960729765e-3 2.187386413210e-2 1.564437592543e-2 -8.323758674801e-4 6.165935379118e-3 1.045593217667e-2 5.455187360326e-3 1.350224982525e-2 -2.443847190969e-2 -4.177905351303e-3 -3.825568940861e-3 2.872599495974e-2 2.566128596325e-2 
1.736715281212e-2 -1.665788836171e-2 2.927084706334e-2 -3.719451187531e-2 5.062484256186e-3 -1.395890802117e-2 1.129902487152e-2 7.660150322637e-3 1.300099271522e-2 -2.636405958962e-3 6.370077563448e-3 -3.423284821235e-2 1.907808316352e-2 -2.184388769386e-2 2.627694782093e-3 -2.687427928971e-2 -1.472976227060e-2 1.415196898161e-2 -3.607725347279e-2 -5.869426057870e-3 1.131165858261e-2 6.824033787405e-3 -6.782543483033e-3 2.710110641526e-3 -2.089533190296e-2 -8.582554235846e-3 2.353585704487e-3 3.174956545432e-2 -1.223845801071e-2 1.486156095463e-2 -5.348579821765e-3 -2.377860850884e-2 -1.768777790253e-2 -6.883306489288e-3 -4.081163127185e-5 -2.449446011334e-3 1.026705359473e-2 -6.129771811661e-3 6.094696439509e-3 1.742744223785e-2 2.093595287851e-2 8.410408384385e-3 -1.154366018275e-2 1.125192682810e-2 -1.553326828173e-2 -1.023458985874e-2 7.472057309795e-3 -1.525397276936e-2 -3.854650896559e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.002392615982e-2 1.030825808819e-1 -1.635780486988e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.013835995181e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.622312572796e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.013835995181e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015871226753e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955046398443e-1 5.085995501568e-1 4.665959997959e-1 7.494002339223e-1 4.556273072934e-1 4.983791257625e-1 1.903303900245e-1 4.877179976623e-1 4.881389790970e-2 3.122422141265e-2 6.973118337876e-3 3.124262260722e-2 4.546212202358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022566893933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029058142608e-1 5.035645585512e-1 4.685942373596e-1 7.635899548980e-1 4.586501051223e-1 4.721940373965e-1 1.833638087810e-1 5.072418302905e-1 4.621080524679e-2 2.655502852476e-2 5.742591227986e-3 3.505853536209e-2 4.889558691176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988545761824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909605161535e-1 5.852709700756e-1 3.923376710735e-1 5.813064322091e-1 4.018680481110e-1 5.354369989244e-1 3.044841256629e-1 5.085269175796e-1 4.953287095419e-2 6.436533760429e-2 6.154989725510e-2 5.654891923792e-2 5.635705698310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033432121113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160542029188e-1 4.987479668696e-1 4.704570404542e-1 7.513483754690e-1 4.927246020241e-1 4.930599622634e-1 1.959142924004e-1 4.559847581910e-1 4.794569281467e-2 2.825451145443e-2 1.252181494210e-2 2.587395421834e-2 4.454494709254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012917675794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951575344499e-1 5.086894434560e-1 4.562953148727e-1 7.555169015448e-1 4.582612931030e-1 5.006240751831e-1 1.904668110448e-1 4.873337475278e-1 4.754057189402e-2 3.023420658603e-2 6.857409337846e-3 2.951583686451e-2 4.642452992893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997499503532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003650509093e-1 5.807896715409e-1 4.052705283137e-1 5.921746667869e-1 3.975184086776e-1 4.859588706939e-1 2.942977664876e-1 5.559311447867e-1 5.625538461130e-2 5.542814399706e-2 6.086704862520e-2 6.299202678761e-2 4.965079131409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984393714844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971754968951e-1 5.834947220123e-1 3.971710554908e-1 5.839693138895e-1 3.884995450820e-1 4.985076601526e-1 2.888862165187e-1 5.638916609031e-1 5.358445076587e-2 5.040302461457e-2 6.439012351504e-2 6.420915566419e-2 5.021128933986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017257446317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909309503606e-1 5.100878154502e-1 4.580035954762e-1 7.582117492501e-1 4.591340068599e-1 4.963329374600e-1 1.927210287553e-1 4.878517313433e-1 4.754366155346e-2 3.146979761496e-2 7.120802818562e-3 3.085293867715e-2 4.699643069699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989196891725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806812201404e-1 5.174757891558e-1 4.571053955432e-1 7.508522735634e-1 4.329760294555e-1 4.955846085327e-1 1.812561456907e-1 5.109393599115e-1 4.703308329475e-2 3.050585719110e-2 3.902888379374e-3 3.423707260795e-2 4.664716825863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998659751268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762037993853e-1 5.202219824820e-1 4.443110227236e-1 7.533868404224e-1 4.532324325400e-1 5.026455614135e-1 1.793779458025e-1 5.015865576538e-1 4.657253858227e-2 3.497276459483e-2 3.440466438998e-3 3.421229353361e-2 4.849554569498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009261970873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953647130840e-1 5.097374854778e-1 4.282167497881e-1 7.483134963853e-1 4.725731859706e-1 5.158771084740e-1 1.879877781578e-1 4.853703816653e-1 4.657876722043e-2 3.478208039507e-2 6.428590184566e-3 2.895013571506e-2 4.908149835450e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973252065923e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923453388887e-1 5.842960819610e-1 4.085998849335e-1 5.699904421683e-1 3.814522055159e-1 5.383798159076e-1 2.981739650945e-1 5.225448629842e-1 4.949394782246e-2 5.647932045901e-2 6.783031834807e-2 5.313972909675e-2 5.052615274314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019196253495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983719076581e-1 5.061573608544e-1 4.625890722858e-1 7.689377878935e-1 4.517856865548e-1 4.982634580761e-1 1.798340715810e-1 4.916772938067e-1 4.818005719305e-2 3.171516825000e-2 4.395184789245e-3 3.042117256582e-2 4.686803198647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020224846671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013390434304e-1 5.047535865553e-1 4.677135529016e-1 7.599231064416e-1 4.619517035861e-1 4.729152616857e-1 1.835949551916e-1 5.061402830015e-1 4.536841377566e-2 2.699147493510e-2 5.323202782170e-3 3.560355930323e-2 4.860670308133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996778052324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927605948659e-1 5.825261723531e-1 3.958747566094e-1 5.926009734553e-1 4.107672355865e-1 5.314621393627e-1 3.047355516000e-1 4.971437614785e-1 5.034342794032e-2 6.352522627045e-2 5.984761786189e-2 5.799349294941e-2 5.719710199044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033039966102e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154826318202e-1 4.983302950749e-1 4.678868228161e-1 7.538234455907e-1 4.800798032576e-1 4.952028391913e-1 1.982463774109e-1 4.637143674698e-1 4.767249461251e-2 2.959931854022e-2 1.139615618593e-2 2.555301425178e-2 4.605239988045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013195007386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950554728816e-1 5.098100830997e-1 4.530459500412e-1 7.552667112177e-1 4.680781756339e-1 5.059706620917e-1 1.852878859618e-1 4.795939327173e-1 4.730913786291e-2 3.283190278549e-2 5.888387608978e-3 2.861178666494e-2 4.644491881898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993267351261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971747877519e-1 5.827492294504e-1 3.904682167747e-1 6.002333265882e-1 3.969107338391e-1 4.957554572231e-1 2.922366287150e-1 5.530470585658e-1 5.809964902300e-2 5.846365883623e-2 5.690821110325e-2 6.091102224581e-2 5.030937114490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980215489040e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960384657960e-1 5.843708171905e-1 4.072264812810e-1 5.658635411777e-1 3.916616468320e-1 4.983083944085e-1 2.965968342280e-1 5.594147397538e-1 5.135622555088e-2 4.697479796661e-2 6.888504589550e-2 6.474521442940e-2 4.877328453049e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012960656584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902975609377e-1 5.113694453763e-1 4.624314810218e-1 7.477817599845e-1 4.666341108686e-1 4.968307879535e-1 1.976404404661e-1 4.783972891485e-1 4.770852855234e-2 3.049643270835e-2 8.375294840412e-3 2.928381758466e-2 4.571370714151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997339171074e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788229267325e-1 5.184192264926e-1 4.478910692748e-1 7.601508896775e-1 4.447725774292e-1 5.061547453594e-1 1.749794911749e-1 5.021018916450e-1 4.794130770269e-2 3.255659000914e-2 2.158481256727e-3 3.456540568333e-2 4.682456863576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999812160339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825029071241e-1 5.164999810610e-1 4.444855851952e-1 7.558696327049e-1 4.496432771271e-1 5.003291040374e-1 1.786312832203e-1 5.061262129243e-1 4.559019367376e-2 3.343933910224e-2 2.990202363476e-3 3.484443963839e-2 4.886000216665e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994659476895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783888647262e-1 5.195606922810e-1 4.381827730574e-1 7.479377832745e-1 4.468068589595e-1 5.058810074728e-1 1.810638956451e-1 5.089977334748e-1 4.562029802069e-2 3.339270726363e-2 2.982429196376e-3 3.564973705765e-2 5.019469646553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015569179269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946768610110e-1 5.097177058133e-1 4.517347894130e-1 7.526324458369e-1 4.883450014883e-1 5.033231954005e-1 1.900908067408e-1 4.649358050747e-1 4.660473848307e-2 3.226902145542e-2 8.381534953490e-3 2.656171770831e-2 4.629555589037e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011334071327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977959672813e-1 5.080413253517e-1 4.519589467716e-1 7.380765279170e-1 4.731489378108e-1 5.013568780784e-1 1.959950044009e-1 4.824236887507e-1 4.649435687693e-2 3.410235973815e-2 7.593013848739e-3 2.714365728355e-2 4.720340721753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024391748355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993011380431e-1 5.050681287747e-1 4.658457229445e-1 7.715362122985e-1 4.553798914633e-1 4.781867537260e-1 1.806003268376e-1 5.062327724731e-1 4.651650081373e-2 2.654805538595e-2 5.453464892035e-3 3.471172774190e-2 4.901105296032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986046143190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934566262103e-1 5.872080473560e-1 3.872783401201e-1 5.594968231797e-1 4.267577726961e-1 5.428366759864e-1 3.011016797982e-1 5.059242306356e-1 4.699296490815e-2 6.399664160377e-2 6.857946931356e-2 4.981007338712e-2 5.260679799463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974572629129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883457773772e-1 5.892305393088e-1 4.016958372309e-1 5.939746676327e-1 3.651187601567e-1 5.412830860052e-1 2.853093323244e-1 5.298619508376e-1 5.240523472828e-2 5.399252854992e-2 5.436137461847e-2 6.599635625237e-2 5.299718410605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982695294031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989459270599e-1 5.801880903451e-1 4.048317632915e-1 5.848206476238e-1 3.995876757048e-1 5.333724785646e-1 2.960736023530e-1 5.073976489323e-1 5.000294517759e-2 5.707510613738e-2 6.445544507074e-2 5.437544147221e-2 5.156852229807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991997621808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.954879434505e-1 5.808080914259e-1 3.986735995139e-1 5.884556700288e-1 4.069217638573e-1 5.311372208860e-1 3.017817179795e-1 5.037243885718e-1 5.028504035294e-2 6.448993073629e-2 6.075211742081e-2 5.467679677502e-2 5.480334080868e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033099888346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168599845904e-1 4.966308397082e-1 4.647980812849e-1 7.800736191186e-1 4.637575378018e-1 4.757551080219e-1 1.739169733501e-1 5.013578363077e-1 4.699290283052e-2 2.671569998012e-2 6.020837719912e-3 3.193902017664e-2 4.828144745519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000166588112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765679334626e-1 5.173742603076e-1 4.484409950614e-1 7.540030236022e-1 4.463608178407e-1 4.964713547605e-1 1.832445060298e-1 5.087999444799e-1 4.632695033974e-2 3.383207520199e-2 2.695935828970e-3 3.784269710393e-2 4.820609409287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994446802132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792506822104e-1 5.175241345903e-1 4.572479311011e-1 7.463586147912e-1 4.374260440849e-1 4.939970112417e-1 1.857601974602e-1 5.106792023120e-1 4.690689997293e-2 3.197039644504e-2 4.409450938633e-3 3.599541926256e-2 4.692081772072e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011909833938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933773348866e-1 5.096841047835e-1 4.401640294174e-1 7.560520946702e-1 4.711600889886e-1 5.156225495771e-1 1.847146963808e-1 4.776506619159e-1 4.960614304019e-2 3.502809159745e-2 5.363334382261e-3 2.770596660302e-2 4.578073769547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009759574133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977031250649e-1 5.079825192401e-1 4.418602144675e-1 7.598525949066e-1 4.627883020893e-1 5.150493502576e-1 1.795816753670e-1 4.826498707050e-1 4.982032487681e-2 3.362749102911e-2 4.746421731295e-3 2.856661595753e-2 4.553106844018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974352232501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906617599678e-1 5.862730960923e-1 4.049148742398e-1 5.736181234256e-1 3.843145207104e-1 5.360463125415e-1 2.975449628762e-1 5.231092352162e-1 5.064380367747e-2 5.657861756294e-2 6.482319393472e-2 5.511402595860e-2 5.070970629711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995756254819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809078183580e-1 5.158421022069e-1 4.618527577892e-1 7.498498312159e-1 4.465167527736e-1 4.918028135822e-1 1.886505039014e-1 4.951360296048e-1 4.801967560208e-2 3.395673871421e-2 5.194353148809e-3 3.272248887127e-2 4.530438905076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997575352777e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836694045164e-1 5.148399746663e-1 4.510826834415e-1 7.583458040385e-1 4.553470807703e-1 4.917026670537e-1 1.814938652485e-1 4.984258096657e-1 4.628775798019e-2 3.139301823737e-2 4.660764945504e-3 3.362578731379e-2 4.670073489917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000360722820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800892601197e-1 5.177477107850e-1 4.497738093598e-1 7.600897375299e-1 4.585355681478e-1 4.970185872828e-1 1.760762769226e-1 4.963545417813e-1 4.622793843776e-2 3.400315473401e-2 2.762627574976e-3 3.379668555707e-2 4.788482458686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996133885524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829849080146e-1 5.167065273167e-1 4.548322786283e-1 7.630952990989e-1 4.445487668385e-1 4.965146965910e-1 1.723163831024e-1 5.011709822272e-1 4.764045116967e-2 3.503860891310e-2 1.922788707883e-3 3.277143325787e-2 4.659076165742e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000908244781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834722151941e-1 5.144094944345e-1 4.527900077063e-1 7.644651506152e-1 4.477809576803e-1 4.917646583400e-1 1.769278534517e-1 5.044999062810e-1 4.584733414779e-2 3.406648061794e-2 3.545989534792e-3 3.362904493211e-2 4.770915184533e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997832781627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873577358576e-1 5.137484497919e-1 4.507538302684e-1 7.645465063767e-1 4.531064367974e-1 5.037256887505e-1 1.685485650780e-1 4.924599536277e-1 4.843557779560e-2 3.500804806157e-2 2.878121347442e-3 3.219240801647e-2 4.507145985723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001065810260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872481422526e-1 5.133473625041e-1 4.488592168163e-1 7.706886168817e-1 4.552852250023e-1 5.039265406251e-1 1.684140858598e-1 4.903898396443e-1 4.835202067675e-2 3.540162010498e-2 2.133866894386e-3 3.174330211657e-2 4.527597088137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991910546985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803159031005e-1 5.169188508510e-1 4.512615785016e-1 7.462894179283e-1 4.465506915531e-1 5.023330004473e-1 1.886922988605e-1 4.944231194418e-1 4.879291826472e-2 3.552824575726e-2 3.679573006896e-3 3.159766149844e-2 4.552728777384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013610470848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926150064459e-1 5.097037915243e-1 4.839183888397e-1 7.411776835715e-1 4.412094501790e-1 4.609683364168e-1 2.001012103716e-1 5.219448032484e-1 4.533172001262e-2 2.451713185954e-2 8.365896630796e-3 3.583997074129e-2 4.791708100601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999697549261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783639225299e-1 5.180319080433e-1 4.457933881778e-1 7.605913909091e-1 4.457951320046e-1 5.021768243232e-1 1.757928162413e-1 5.066201117626e-1 4.725705511502e-2 3.339264199127e-2 2.262849095325e-3 3.600506094871e-2 4.761444811920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993015234038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802911784169e-1 5.187064048698e-1 4.472317198708e-1 7.458863776341e-1 4.474744562346e-1 4.997816078865e-1 1.835418658936e-1 5.057064103522e-1 4.706278769931e-2 3.291455637973e-2 4.133511921923e-3 3.290634003491e-2 4.737801684388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014565555076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990853662929e-1 5.056289526431e-1 4.963357326144e-1 7.351985249025e-1 4.477009023094e-1 4.499750603002e-1 2.043931648263e-1 5.149812053806e-1 4.488236527826e-2 2.425998318575e-2 9.970643189738e-3 3.507753492340e-2 4.707611922978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994613600118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764005485041e-1 5.188521240119e-1 4.498486136798e-1 7.421722040280e-1 4.423508968276e-1 5.039283163239e-1 1.921318585435e-1 5.019735943438e-1 4.843898449061e-2 3.516348336439e-2 4.756139653191e-3 3.276499872921e-2 4.583183761827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991566354560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762778387592e-1 5.214899978594e-1 4.408457347424e-1 7.497618489804e-1 4.429211597397e-1 5.054024321252e-1 1.781898180060e-1 5.116324551959e-1 4.766420721084e-2 3.279528752212e-2 2.655341293827e-3 3.383036985350e-2 4.809986327167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998447658952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749108354803e-1 5.205294492842e-1 4.497172703294e-1 7.507602779679e-1 4.389140390806e-1 5.004065559929e-1 1.801334790194e-1 5.138252846463e-1 4.731881526557e-2 3.242472323558e-2 2.697725311769e-3 3.869081197191e-2 4.811839136645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024327361475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061923080599e-1 5.003262416555e-1 4.845937792375e-1 7.669270797892e-1 4.519819401126e-1 4.598181788899e-1 1.844624010877e-1 5.080284300067e-1 4.547198890954e-2 2.549393609024e-2 8.052468854686e-3 3.556882007929e-2 4.740978870200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996008350369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787368808751e-1 5.183164087556e-1 4.490486512201e-1 7.581220751054e-1 4.457265095348e-1 5.000753254165e-1 1.789690356141e-1 5.037559383353e-1 4.683516339855e-2 3.396601227996e-2 2.513651663857e-3 3.252798577896e-2 4.741471239112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996067894387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828535709675e-1 5.164756625007e-1 4.485086052068e-1 7.599103031240e-1 4.495228019820e-1 5.013662886647e-1 1.760440975712e-1 4.991308853754e-1 4.769618806476e-2 3.357119590680e-2 3.123981099587e-3 3.140720042445e-2 4.645711349907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003068749433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841656664672e-1 5.150126191110e-1 4.553669965186e-1 7.521156870640e-1 4.473905468021e-1 4.981583987153e-1 1.795793501638e-1 5.030246257596e-1 4.820310080222e-2 3.292261178937e-2 3.714760525891e-3 3.693604053064e-2 4.647834518345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021849893605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039283526513e-1 5.030683942394e-1 4.943855595506e-1 7.516189257483e-1 4.539684412619e-1 4.517944987703e-1 1.940900134704e-1 5.086253791993e-1 4.471323315525e-2 2.400145034958e-2 9.130371420489e-3 3.531287508791e-2 4.721239870041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995131034458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815869535691e-1 5.165476859435e-1 4.519776282306e-1 7.533451664653e-1 4.452400510679e-1 5.018897095744e-1 1.805662788924e-1 4.994804727454e-1 4.813796103713e-2 3.468056983674e-2 3.525031257050e-3 3.199261510724e-2 4.616091073148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995895960863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834205018022e-1 5.167344356131e-1 4.502785915587e-1 7.640402208008e-1 4.531327674054e-1 4.974826009716e-1 1.699908019652e-1 4.993749218421e-1 4.675094322080e-2 3.276543684559e-2 2.182183089732e-3 3.235114996157e-2 4.739140578581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992867102045e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791321827793e-1 5.187227716093e-1 4.510829761848e-1 7.521232636681e-1 4.491056054172e-1 4.952188943184e-1 1.809717742481e-1 5.025483422978e-1 4.736461830284e-2 3.223582278275e-2 3.967333852794e-3 3.376221697426e-2 4.663129960923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995916616352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807648313130e-1 5.165198823788e-1 4.658520549907e-1 7.459114095091e-1 4.466867106018e-1 4.862916121656e-1 1.917542443479e-1 4.959239696513e-1 4.781463304145e-2 3.383936377812e-2 6.154701190702e-3 3.325203910045e-2 4.515116428340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011587304768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939934756177e-1 5.087480231517e-1 4.790549221934e-1 7.505822144722e-1 4.500250258962e-1 4.626596002061e-1 1.929458655779e-1 5.129346794639e-1 4.502016505411e-2 2.561199529963e-2 8.016782178564e-3 3.419063381852e-2 4.780392183767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996016580746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810503188270e-1 5.171627010471e-1 4.468753547452e-1 7.497790861625e-1 4.530531198619e-1 5.046659614415e-1 1.817325307434e-1 4.967669117508e-1 4.769381117230e-2 3.428743729671e-2 3.958511562026e-3 3.303990914951e-2 4.595092698570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997623946623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814004549985e-1 5.171881414125e-1 4.481976017645e-1 7.688083715908e-1 4.508873843771e-1 5.028514238661e-1 1.693191353447e-1 4.968961617562e-1 4.840454606538e-2 3.367338009958e-2 1.973047330615e-3 3.179456268702e-2 4.622973533022e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001485972980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762742078264e-1 5.197108774019e-1 4.540176935495e-1 7.564598486936e-1 4.491877569829e-1 4.922343737860e-1 1.825566072227e-1 5.036741764266e-1 4.616353247629e-2 3.559886383681e-2 3.591366573179e-3 3.408736848094e-2 4.792929972282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003718695215e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846711906172e-1 5.145879633475e-1 4.534948562562e-1 7.571719525061e-1 4.545565974209e-1 4.917905496992e-1 1.793043481413e-1 5.014333017638e-1 4.617601758076e-2 3.278934681893e-2 3.912789991501e-3 3.633433841958e-2 4.749544265237e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994848360412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779398701739e-1 5.185457158666e-1 4.455110582914e-1 7.509729170166e-1 4.387637233501e-1 5.066537087626e-1 1.815046479513e-1 5.075436978081e-1 4.822042169013e-2 3.402831472437e-2 2.994845377621e-3 3.552203161158e-2 4.664740778775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017118451635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970021082516e-1 5.077470857540e-1 4.394230690667e-1 7.617377825985e-1 4.708668151086e-1 5.125960524879e-1 1.844660636185e-1 4.809875438790e-1 4.835786325370e-2 3.419596749071e-2 5.367792498520e-3 2.708583134527e-2 4.728447628228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985762798339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889858907313e-1 5.873130405460e-1 3.879674162241e-1 5.840611998268e-1 3.879824021621e-1 5.495978679920e-1 2.949301223214e-1 5.211662614114e-1 5.200555978495e-2 5.972442691224e-2 6.102561049047e-2 5.727197379442e-2 5.373102614169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018533541070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941407576204e-1 5.087086060494e-1 4.891701841891e-1 7.439397249549e-1 4.497145379649e-1 4.574199868157e-1 1.994113688970e-1 5.116656374226e-1 4.510609404089e-2 2.416279067837e-2 8.936558025773e-3 3.869808882553e-2 4.745920558569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013829971316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.898078762325e-1 5.134307049737e-1 4.697266719422e-1 7.667670029542e-1 4.357681439305e-1 4.758889297367e-1 1.716625496132e-1 5.253971304279e-1 4.701241959191e-2 2.610393713860e-2 3.952835008430e-3 3.870981294882e-2 4.960195681730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978105677517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948606002822e-1 5.862812103844e-1 3.776431108899e-1 5.804398573897e-1 3.956576578477e-1 5.503894534633e-1 2.914672225265e-1 5.214958399606e-1 5.010330497515e-2 6.110985783385e-2 6.384551381942e-2 5.142082996347e-2 5.339121818059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016289087055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952516632700e-1 5.079824531749e-1 4.458405289158e-1 7.573934772155e-1 4.793415655804e-1 5.061164310210e-1 1.902916034499e-1 4.736574006935e-1 4.675766077100e-2 3.387026570251e-2 6.846956882729e-3 2.607237229231e-2 4.686670808572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012233483146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929010552102e-1 5.090119594207e-1 4.623327467266e-1 7.600926378405e-1 4.605011134181e-1 4.959965708332e-1 1.876231794474e-1 4.826348139503e-1 4.826478499913e-2 3.091904120559e-2 7.716064217470e-3 2.868215544522e-2 4.555736043145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995170935562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785836671096e-1 5.187907136998e-1 4.405400830714e-1 7.520055940808e-1 4.538530524272e-1 5.032438047888e-1 1.776989739956e-1 5.053334964937e-1 4.596426052964e-2 3.307445606375e-2 2.929795938247e-3 3.408139679360e-2 4.907164057019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995748541909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798950475489e-1 5.175062639252e-1 4.409709925781e-1 7.528624838768e-1 4.604774114926e-1 5.026245881763e-1 1.799611419692e-1 4.981207081591e-1 4.549940652552e-2 3.333360618462e-2 4.039991697149e-3 3.224675527965e-2 4.821014449640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014597106498e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002641952534e-1 5.070848115564e-1 4.609522580419e-1 7.506918213841e-1 4.621487089232e-1 5.089824620560e-1 1.852099056078e-1 4.768175794442e-1 4.970708171163e-2 3.523418448253e-2 5.675807959762e-3 2.709270080407e-2 4.473558927358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039517961810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115670188685e-1 5.036826907362e-1 4.804893944906e-1 7.607686236953e-1 4.990162923121e-1 4.874515692555e-1 1.868450279022e-1 4.493849657697e-1 4.815279370989e-2 2.897687583166e-2 1.305584130356e-2 2.447739993734e-2 4.564946799760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974330831384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972596093832e-1 5.873362677815e-1 4.196849793391e-1 5.487959018050e-1 3.965329563490e-1 5.052344676813e-1 2.890929244359e-1 5.548575854658e-1 4.968923047430e-2 4.257353993725e-2 7.159021105576e-2 6.402341923678e-2 4.765973843907e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997033573983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973749780130e-1 5.829497077537e-1 3.764056082692e-1 6.091769767790e-1 4.060020807717e-1 5.108411745657e-1 2.881347486699e-1 5.406874077922e-1 6.116206367931e-2 6.639137573763e-2 5.022483128995e-2 5.764855076400e-2 5.003406989785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023835615367e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014263772472e-1 5.057336882505e-1 4.603290082733e-1 7.614725527169e-1 4.545483588152e-1 5.062810408028e-1 1.772708124226e-1 4.920601783583e-1 4.938872084539e-2 3.460656792265e-2 3.184174639695e-3 3.005611117165e-2 4.747802390088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991915372611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015843012403e-1 5.797469795643e-1 4.105843659397e-1 5.935630312333e-1 3.765119019178e-1 5.308603667229e-1 2.977454568190e-1 5.222104893562e-1 5.262169966333e-2 5.453003320822e-2 5.827552290037e-2 6.024642363843e-2 5.343480040671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980952434015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914076634520e-1 5.865310635172e-1 3.818928981263e-1 5.563476516520e-1 4.251523446700e-1 5.425670427643e-1 3.060739702294e-1 5.061184661627e-1 4.663682106924e-2 6.510353113704e-2 6.821378207883e-2 5.086508103788e-2 5.404211811810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019842279501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008214210300e-1 5.050204570918e-1 4.615652846948e-1 7.699440488603e-1 4.535009970444e-1 4.800754450789e-1 1.768277491030e-1 5.094874607443e-1 4.635862363978e-2 2.714679413053e-2 4.680309246317e-3 3.527063094950e-2 4.914305788709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994910035274e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794784242979e-1 5.169402898536e-1 4.567589570480e-1 7.544520302366e-1 4.414213297132e-1 4.950814060197e-1 1.798510612493e-1 5.062522853156e-1 4.750150537341e-2 3.073428073387e-2 3.447003877872e-3 3.645779330119e-2 4.653366825415e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977817431266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896159943991e-1 5.895100345997e-1 3.929087965651e-1 5.532144690087e-1 4.196057447874e-1 5.445800200555e-1 2.952487598792e-1 5.152896157641e-1 4.688615368499e-2 5.956450734775e-2 6.992196236312e-2 4.953017899937e-2 5.194119381179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998331001789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.023495747549e-1 5.787697765770e-1 3.948083899831e-1 6.056652107088e-1 3.955168261086e-1 5.347898164091e-1 2.910772822616e-1 5.130534259486e-1 5.217593106605e-2 5.945062817790e-2 5.489601277132e-2 5.915856934583e-2 5.661955767631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019104525817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020539639305e-1 5.034791920068e-1 4.875801031569e-1 7.588347446831e-1 4.516790396919e-1 4.553316956824e-1 1.872617695419e-1 5.123456658124e-1 4.539664001908e-2 2.535682973921e-2 6.830672185606e-3 3.509959366540e-2 4.785461570195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995532575371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855493517453e-1 5.152851491218e-1 4.525841197376e-1 7.533281404904e-1 4.497492066042e-1 4.946139978403e-1 1.786014762654e-1 5.032134055545e-1 4.663812167430e-2 3.169097890790e-2 3.744235398114e-3 3.356099927408e-2 4.697339275753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974339852769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869385888556e-1 5.911468404634e-1 4.058655010299e-1 5.568023537650e-1 3.938108455030e-1 5.374967895923e-1 2.985049242749e-1 5.258789762893e-1 4.829282624469e-2 5.696083496069e-2 6.837085554176e-2 5.350238199302e-2 5.076813425518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026996088713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034713546822e-1 5.073706863513e-1 4.322036948095e-1 7.739220670574e-1 5.060845260653e-1 5.208458973196e-1 1.720311541928e-1 4.512546546513e-1 4.903178128758e-2 3.228129181315e-2 8.973887278840e-3 2.310982197767e-2 4.641527122593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995606440178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790336289665e-1 5.173595062633e-1 4.563175004092e-1 7.473824040039e-1 4.403929165651e-1 5.058839173894e-1 1.845688727140e-1 4.983288818024e-1 4.979908067650e-2 3.601508352038e-2 2.953163524197e-3 3.229163307886e-2 4.527985126471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989742610078e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785987279167e-1 5.184751707051e-1 4.484194502492e-1 7.524358842976e-1 4.434278914171e-1 5.031840143294e-1 1.771240255759e-1 5.049275535926e-1 4.754370189706e-2 3.298429998276e-2 3.028827132577e-3 3.316179286779e-2 4.643127011468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035688788630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192361184221e-1 4.963866554471e-1 4.789617582113e-1 7.466418867535e-1 4.858020773599e-1 4.830076174430e-1 2.039262338036e-1 4.624427855247e-1 4.762258493638e-2 2.580338732490e-2 1.386559758085e-2 2.754557297639e-2 4.444651284602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985121289331e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835480574949e-1 5.880384690827e-1 3.881405724175e-1 5.871508750596e-1 3.967948721376e-1 5.370680558704e-1 3.023795945843e-1 5.135177399077e-1 5.059097041397e-2 6.309536108924e-2 5.800034448239e-2 5.898533149343e-2 5.781104529726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021697493321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043121716567e-1 5.035448537031e-1 4.712603648909e-1 7.632164268445e-1 4.588047412425e-1 4.705851577816e-1 1.821953185962e-1 5.057637604339e-1 4.593430706254e-2 2.688599570282e-2 5.365724731322e-3 3.509607927029e-2 4.873259140478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017215186230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993851929581e-1 5.051617048047e-1 4.675821291069e-1 7.547940599339e-1 4.475483606490e-1 4.921027641657e-1 1.924814869883e-1 4.961668430279e-1 4.789330705874e-2 3.057704872808e-2 6.265877416255e-3 3.137808474097e-2 4.587832665136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011420360999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917536722025e-1 5.096789574900e-1 4.606027879078e-1 7.512159359312e-1 4.505307441442e-1 4.938510321329e-1 1.972699913486e-1 4.930463110448e-1 4.787069405947e-2 3.065579284171e-2 7.828561905796e-3 3.109145488368e-2 4.602442510645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992158059917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986795054217e-1 5.797096526389e-1 4.070194794645e-1 5.785307965082e-1 3.989366620134e-1 4.740133203204e-1 3.032106442559e-1 5.645570727110e-1 5.278299418794e-2 4.806752245246e-2 6.866156289939e-2 6.684444604650e-2 5.114440099699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994942489444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053878159988e-1 5.768150654128e-1 3.943108953752e-1 6.052928265093e-1 4.074391721374e-1 4.754475780424e-1 2.933534647275e-1 5.525583432130e-1 5.636354511595e-2 5.510904228063e-2 5.933111592009e-2 6.247820125702e-2 5.105542345385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008921227875e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930794020143e-1 5.091299175177e-1 4.583728140304e-1 7.525005360569e-1 4.483401875167e-1 4.980153156107e-1 1.939560763273e-1 4.916545164487e-1 4.834591160063e-2 3.267713272742e-2 6.260408392845e-3 3.083160973819e-2 4.575739989362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014303140373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885361779412e-1 5.134056690915e-1 4.695545833787e-1 7.546162864941e-1 4.446479532008e-1 4.768518293756e-1 1.848730468443e-1 5.197074643926e-1 4.594161062332e-2 2.586952795657e-2 5.592823169059e-3 3.578428586823e-2 4.892188203706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998375975364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759351905423e-1 5.202862154801e-1 4.326108397285e-1 7.547609215149e-1 4.485778411404e-1 5.111502053514e-1 1.805550366181e-1 5.067630538824e-1 4.717558148292e-2 3.396716588641e-2 2.967788762586e-3 3.503673945959e-2 4.858939551468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994645800700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765499405084e-1 5.199997219455e-1 4.476504267949e-1 7.518306965478e-1 4.434808880275e-1 4.990761147581e-1 1.812493841536e-1 5.078978084869e-1 4.652200938416e-2 3.364410385805e-2 3.654408358059e-3 3.464460277882e-2 4.844569509797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017825091423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972766619010e-1 5.067856950214e-1 4.669623063956e-1 7.628962064269e-1 4.475857307489e-1 4.784025021118e-1 1.824144838623e-1 5.139081437864e-1 4.607527506556e-2 2.657741705049e-2 5.423058539021e-3 3.488898988947e-2 4.862862062460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994088800450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774665645593e-1 5.197191799549e-1 4.464257670093e-1 7.531564186894e-1 4.434576215727e-1 5.069007852643e-1 1.775678408220e-1 5.045406324936e-1 4.821445629086e-2 3.403946777971e-2 2.418819783680e-3 3.335928142385e-2 4.682196480608e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993288430711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763718991662e-1 5.196352353839e-1 4.456699515579e-1 7.516059572253e-1 4.392688319701e-1 5.035244411277e-1 1.799259771824e-1 5.123073295591e-1 4.749667279631e-2 3.331886622859e-2 2.736227846204e-3 3.391753710909e-2 4.750950355797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998145402359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787622581466e-1 5.177941356832e-1 4.488619971554e-1 7.615443899778e-1 4.459447695129e-1 5.011035068106e-1 1.751320797115e-1 5.045232217353e-1 4.693873806095e-2 3.312051226947e-2 2.355012502535e-3 3.469573811780e-2 4.736904267517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997014166028e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815714971733e-1 5.169849554606e-1 4.452024698084e-1 7.617333045933e-1 4.429484050554e-1 5.061134465844e-1 1.711122939939e-1 5.079343229967e-1 4.680350524962e-2 3.272723373846e-2 1.720006976359e-3 3.427091402941e-2 4.789181036831e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020331046523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995651946807e-1 5.054252456658e-1 4.670335443308e-1 7.593665006383e-1 4.615240368811e-1 5.011996699142e-1 1.831835167771e-1 4.791037430375e-1 4.951147661678e-2 3.511278684168e-2 5.922081127284e-3 2.815524124178e-2 4.522800876997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993650794133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771411996725e-1 5.184601783169e-1 4.366375325497e-1 7.515217943888e-1 4.573533927449e-1 5.117055238894e-1 1.820639455287e-1 4.943344926843e-1 4.704346237296e-2 3.593352486871e-2 3.446524911754e-3 3.088023267184e-2 4.712898953281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017683538288e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992199293225e-1 5.057061227992e-1 4.535056839312e-1 7.499962233228e-1 4.844276830139e-1 5.067565741641e-1 1.918359519862e-1 4.651253824994e-1 4.756299811695e-2 3.312857414487e-2 7.364442530888e-3 2.732362536762e-2 4.573034708790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996353125379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016814345575e-1 5.800501271226e-1 3.869088096236e-1 6.082622732038e-1 3.959108886448e-1 5.102188381426e-1 2.926435467657e-1 5.391680805011e-1 6.075718750693e-2 6.544158650324e-2 5.189307966792e-2 5.311096546873e-2 5.030630767014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014695686003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953919772571e-1 5.096679424802e-1 4.612745431957e-1 7.529000282501e-1 4.617912162865e-1 5.025709941879e-1 1.849425557161e-1 4.840939567688e-1 4.800265805403e-2 3.377986298153e-2 6.135001924609e-3 2.750789267609e-2 4.663705622396e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983666825106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924273014003e-1 5.845766478007e-1 4.057996383751e-1 5.790867044916e-1 3.964975368490e-1 5.053444468999e-1 2.907016105216e-1 5.494480510600e-1 5.469280885315e-2 5.428079306062e-2 6.186263335443e-2 6.173672325817e-2 4.721192918125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994769029432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044330808357e-1 5.789684467883e-1 4.121700099828e-1 5.905262364178e-1 3.936341215589e-1 5.053432717056e-1 2.905538381109e-1 5.406433476630e-1 5.545632166307e-2 5.657289643650e-2 6.110182785109e-2 5.768768719018e-2 4.767794322845e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018771883101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008932552743e-1 5.039799191424e-1 4.607778708744e-1 7.527025144767e-1 4.853810270747e-1 4.981965350169e-1 1.923780973689e-1 4.641133421415e-1 4.709398439596e-2 3.144048241709e-2 8.303988665544e-3 2.798587846036e-2 4.552498779198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993636016412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828748226759e-1 5.165034030673e-1 4.494037601571e-1 7.570562276077e-1 4.436224999837e-1 5.017303103043e-1 1.745205731013e-1 5.072533476579e-1 4.719793254984e-2 3.130143235043e-2 2.695082878324e-3 3.232957630656e-2 4.714704777129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993725994791e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803116308856e-1 5.173952445575e-1 4.381710717090e-1 7.533576195352e-1 4.517045255214e-1 5.060196586039e-1 1.799883503432e-1 5.033421771132e-1 4.600472409053e-2 3.281745354016e-2 3.145384188025e-3 3.299107043849e-2 4.847708426441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994714500866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811412697321e-1 5.179834082148e-1 4.421448363227e-1 7.532803529340e-1 4.533826857602e-1 5.025643766267e-1 1.769186841147e-1 5.034836707873e-1 4.577424939770e-2 3.301764305816e-2 3.020877582279e-3 3.308321896700e-2 4.891922736875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994470764692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796080029044e-1 5.178478723817e-1 4.488916637362e-1 7.549463498526e-1 4.440130498706e-1 5.058785176589e-1 1.768685379433e-1 5.021183834379e-1 4.815620037865e-2 3.365907474965e-2 2.676327245717e-3 3.330305008178e-2 4.650373445029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994192715201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839491411407e-1 5.157411292508e-1 4.499162763571e-1 7.609601360976e-1 4.454572701070e-1 4.975826426562e-1 1.724140621489e-1 5.070457066601e-1 4.650949303553e-2 3.193991152887e-2 2.340802852674e-3 3.264408644387e-2 4.769205692134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995410781103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818152110403e-1 5.169131479034e-1 4.447143030097e-1 7.596163293824e-1 4.489829854923e-1 5.069727050724e-1 1.724601790039e-1 5.029537168869e-1 4.748604575138e-2 3.230187677534e-2 1.877556737238e-3 3.213672692183e-2 4.717999712627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994807424770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805910151768e-1 5.169125729066e-1 4.483248070330e-1 7.575203592446e-1 4.462949512043e-1 5.031704185984e-1 1.765608032654e-1 5.020039001958e-1 4.774470874551e-2 3.297700046979e-2 2.342368476647e-3 3.366794660159e-2 4.669657285178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018706720026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985304110440e-1 5.076771542715e-1 4.766387455185e-1 7.595402759335e-1 4.499601935104e-1 4.685256268303e-1 1.813078339521e-1 5.145695723935e-1 4.553898100927e-2 2.553128045879e-2 5.116125947715e-3 3.661028611818e-2 4.916023303803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997189461642e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779789428897e-1 5.187027724492e-1 4.458753277438e-1 7.543521977353e-1 4.484542520107e-1 5.058695197275e-1 1.786534477511e-1 5.027639725289e-1 4.809407548901e-2 3.343235118182e-2 2.682080603105e-3 3.377756085027e-2 4.655296068152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995701321343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812361235264e-1 5.168322838059e-1 4.496346200275e-1 7.591377230180e-1 4.433408633483e-1 5.028549856538e-1 1.751051920276e-1 5.036493418291e-1 4.805208504526e-2 3.383578332694e-2 2.339783360718e-3 3.306871490433e-2 4.661382146906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019660942634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983199009771e-1 5.073695430293e-1 4.486892098970e-1 7.617185226753e-1 4.808368566283e-1 5.038635251722e-1 1.815854443716e-1 4.756544001137e-1 4.758228851420e-2 3.370927993896e-2 5.418683592706e-3 2.781232940920e-2 4.710095831447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992938032402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978361334018e-1 5.839561898399e-1 3.918853520165e-1 5.859316805920e-1 4.075515789451e-1 5.390238261630e-1 2.909507598517e-1 5.125641250889e-1 4.930906427826e-2 6.219629089885e-2 6.076747571231e-2 5.658610765184e-2 5.437944796136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997105699267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767047152137e-1 5.188312006022e-1 4.497827613985e-1 7.580205813824e-1 4.436220857626e-1 4.992400110435e-1 1.798391121846e-1 5.051265627145e-1 4.749443002440e-2 3.378528920701e-2 2.480287265223e-3 3.511451369662e-2 4.706414877206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008279683240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885447951245e-1 5.137454312386e-1 4.671290027279e-1 7.581705316435e-1 4.417046978205e-1 4.741900578788e-1 1.808276050157e-1 5.223116890230e-1 4.603572737130e-2 2.583618847300e-2 5.216579605556e-3 3.526848721853e-2 4.929889009900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974162110953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924780019970e-1 5.882208399589e-1 3.915376089303e-1 5.812923071405e-1 3.858450921357e-1 5.485522581087e-1 2.811640712713e-1 5.269598682206e-1 5.036214773694e-2 5.714105977510e-2 6.117666698816e-2 5.739554898929e-2 5.203663970014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036676581081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141926187220e-1 4.987921748645e-1 4.724155712464e-1 7.735415556805e-1 4.716351076920e-1 4.729053887620e-1 1.778164512201e-1 4.952849535172e-1 4.635219676920e-2 2.703685944644e-2 8.497197515999e-3 2.953997951100e-2 4.866652613306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020336709901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959721256418e-1 5.085494160500e-1 4.465222290652e-1 7.698320575178e-1 4.667884110822e-1 5.018283560196e-1 1.738490063113e-1 4.914700428949e-1 4.737961280235e-2 3.627696134172e-2 4.436913031241e-3 2.950891710754e-2 4.792266103537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006110795191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833313980215e-1 5.137118685058e-1 4.442265976675e-1 7.742273886594e-1 4.533662529458e-1 5.001562521294e-1 1.712896782716e-1 4.999177657423e-1 4.662281183902e-2 3.437926596700e-2 1.597707445849e-3 3.562029111487e-2 4.766351688146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000057429038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794188491773e-1 5.165731114607e-1 4.478683497651e-1 7.534658497867e-1 4.538901921622e-1 4.984176176592e-1 1.821144478891e-1 5.003185142216e-1 4.662658724039e-2 3.510146798641e-2 2.746200659723e-3 3.594185976348e-2 4.757438126621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993066913620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781124945074e-1 5.192252861616e-1 4.463908044606e-1 7.519610793622e-1 4.439751496005e-1 5.082111905811e-1 1.789546815821e-1 5.006498721369e-1 4.907214372460e-2 3.380350366068e-2 2.450253800425e-3 3.412844544974e-2 4.613200859215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985112778400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903407078928e-1 5.864033440689e-1 3.863573302052e-1 5.855943403262e-1 3.969358450934e-1 5.463726784405e-1 2.915500858341e-1 5.190896346101e-1 4.991629909175e-2 6.207850854787e-2 6.101874250453e-2 5.496384763735e-2 5.449141414757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980865921481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944582362102e-1 5.854909389478e-1 3.941947604458e-1 5.839887798862e-1 3.894631639801e-1 5.439874094320e-1 2.884667490975e-1 5.209793016384e-1 5.074509539141e-2 5.788336398665e-2 6.233146578030e-2 5.683544110531e-2 5.204121557949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014030308664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934825772274e-1 5.106425455832e-1 4.755021274807e-1 7.584909076193e-1 4.468164569423e-1 4.669003180428e-1 1.830993073599e-1 5.181451151572e-1 4.587623140681e-2 2.531961733043e-2 5.833346951158e-3 3.519309896859e-2 4.872865859411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996823308065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801569950329e-1 5.174156449737e-1 4.477015312364e-1 7.561238074625e-1 4.478440865871e-1 5.031661316368e-1 1.777379957540e-1 5.028795693631e-1 4.778599623011e-2 3.312213333433e-2 2.455794836628e-3 3.371994633909e-2 4.671367527817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997352721219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793140613727e-1 5.186067735538e-1 4.416953681319e-1 7.570558069579e-1 4.442820216292e-1 5.076665740821e-1 1.759939746993e-1 5.088661034092e-1 4.716663359319e-2 3.290914285119e-2 2.011867907222e-3 3.338000286617e-2 4.840439016486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011710306191e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919215656654e-1 5.107051130039e-1 4.429576412708e-1 7.533490447638e-1 4.754090664698e-1 5.109491087304e-1 1.850993727341e-1 4.802135762786e-1 4.765643002642e-2 3.328329087981e-2 5.784793898178e-3 2.754325518757e-2 4.683804728232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994763165577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796000329738e-1 5.180778430494e-1 4.496517490501e-1 7.546705841154e-1 4.403069103544e-1 5.068954313793e-1 1.765835132004e-1 5.045663652534e-1 4.843554862333e-2 3.351107291709e-2 2.553880625660e-3 3.340254186770e-2 4.650769216740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994424432391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838408320272e-1 5.167754648592e-1 4.423263347753e-1 7.513517916493e-1 4.566410307251e-1 5.009995279192e-1 1.791289922907e-1 5.002730716616e-1 4.542026914871e-2 3.285520403938e-2 3.617530167758e-3 3.257530464545e-2 4.861907848247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976220310542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946450317459e-1 5.864880285117e-1 4.301105413839e-1 5.491800097064e-1 3.863248382633e-1 4.971003149510e-1 2.955458423222e-1 5.597115354809e-1 5.010998213041e-2 4.358522737964e-2 7.226012244629e-2 6.445872726384e-2 4.670010895689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018071530230e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919635774350e-1 5.128885904976e-1 4.668842892237e-1 7.577167487716e-1 4.702840835051e-1 4.955237558698e-1 1.823061516841e-1 4.790797465709e-1 4.748003313728e-2 3.222471624128e-2 7.056914917091e-3 2.774691866833e-2 4.691600370826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998552616286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776255997352e-1 5.194456048438e-1 4.468444276753e-1 7.582392053797e-1 4.451923495699e-1 5.043399275971e-1 1.762999375527e-1 5.064082510284e-1 4.769640788679e-2 3.401910714366e-2 2.338269674850e-3 3.259650203286e-2 4.750702616551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001878772002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826004621669e-1 5.149501843756e-1 4.552082867101e-1 7.602599960054e-1 4.428237151832e-1 4.978571093359e-1 1.810666828292e-1 5.028515248057e-1 4.753462118801e-2 3.377841995179e-2 3.576226045788e-3 3.320005993787e-2 4.617148346681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995181239541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789054786022e-1 5.176704217891e-1 4.433602232269e-1 7.539240456163e-1 4.541656798140e-1 5.046689384132e-1 1.803199419893e-1 4.968569401480e-1 4.724080177614e-2 3.508960233273e-2 3.269073736429e-3 3.279928974810e-2 4.691080234854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020289233792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962202825477e-1 5.071765687888e-1 4.633064700559e-1 7.716413819119e-1 4.515670162925e-1 5.027956140509e-1 1.763397236062e-1 4.880192179092e-1 4.967320899956e-2 3.351365959772e-2 5.274701984836e-3 2.895346089637e-2 4.580792715064e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002324695515e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833430934305e-1 5.158115964637e-1 4.535685564821e-1 7.638438519436e-1 4.417033663654e-1 5.061101353332e-1 1.711711849219e-1 5.009230430354e-1 4.949867978247e-2 3.665899926587e-2 1.688065406013e-3 3.254103976399e-2 4.546308332128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997428885408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770688752338e-1 5.189259144291e-1 4.503555063820e-1 7.556223888680e-1 4.486352826218e-1 4.976190226447e-1 1.782934399833e-1 5.057107283374e-1 4.656745249677e-2 3.472405557239e-2 3.192249910179e-3 3.303036353403e-2 4.768360539444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016501421263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928321291482e-1 5.102921379394e-1 4.463355500992e-1 7.586744036478e-1 4.787654787067e-1 5.080989312539e-1 1.824895611012e-1 4.774390942230e-1 4.779728716456e-2 3.393230996416e-2 5.751481431740e-3 2.700520148475e-2 4.708785509836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999297676674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818464367182e-1 5.168379542966e-1 4.456329877078e-1 7.642742424198e-1 4.506605714091e-1 5.010060362833e-1 1.729482580728e-1 5.026321650881e-1 4.672923542578e-2 3.343918116510e-2 1.822779620395e-3 3.343592541945e-2 4.803190304781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997879220018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839370047693e-1 5.148686024357e-1 4.440809008312e-1 7.648092864906e-1 4.525437296525e-1 5.017415594299e-1 1.724535720102e-1 5.013934785215e-1 4.659447957461e-2 3.288147827275e-2 2.325684566785e-3 3.291367567802e-2 4.733576778537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997850846279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813223495339e-1 5.166940556640e-1 4.479917600891e-1 7.541245630033e-1 4.432379529807e-1 5.023029030528e-1 1.802996813204e-1 5.081632171978e-1 4.736184753426e-2 3.152114130226e-2 3.105082782822e-3 3.458033562260e-2 4.714595619506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988157522835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939619638877e-1 5.852955222019e-1 3.963189549910e-1 5.940425717796e-1 3.846377441992e-1 5.410715003195e-1 2.876860867383e-1 5.226186312516e-1 5.132978744422e-2 5.916956720739e-2 5.809378711028e-2 5.983842527936e-2 5.409298042531e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974830248941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937969061458e-1 5.865751577270e-1 3.794980549429e-1 5.797626370230e-1 3.999355188740e-1 5.516031034393e-1 2.840576157012e-1 5.226488846698e-1 4.857378962486e-2 6.085772905735e-2 6.373402520391e-2 5.108864566706e-2 5.269818086456e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014179419569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917192599066e-1 5.104148293874e-1 4.617789412620e-1 7.677196233865e-1 4.485013195361e-1 4.802865679522e-1 1.761611498108e-1 5.167015928814e-1 4.642276437610e-2 2.641769345340e-2 4.169018823067e-3 3.443377627008e-2 4.945288252377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996462948907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767527502420e-1 5.190327858482e-1 4.521401853164e-1 7.523717547877e-1 4.423066834760e-1 4.982104161804e-1 1.806457439881e-1 5.083414217371e-1 4.736007346762e-2 3.472582007692e-2 2.904120936549e-3 3.467184918983e-2 4.699934366019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022256568552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996876139897e-1 5.065120988844e-1 4.649311076114e-1 7.647812007771e-1 4.569051722190e-1 4.773971083640e-1 1.772746759495e-1 5.111922342726e-1 4.616196595337e-2 2.639435795288e-2 4.027353779444e-3 3.708291884659e-2 4.990875995155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016381768928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967896131659e-1 5.084701684237e-1 4.434185340138e-1 7.649920568224e-1 4.694007966839e-1 5.101518069373e-1 1.767433139327e-1 4.840996486246e-1 4.878578593051e-2 3.349513209867e-2 3.723972591456e-3 2.922554244770e-2 4.708539725495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997239187906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791135150443e-1 5.175549096886e-1 4.501356406747e-1 7.615657176930e-1 4.401144412019e-1 5.044637074930e-1 1.762629299311e-1 5.042569258546e-1 4.842409383827e-2 3.422650873116e-2 2.212425857072e-3 3.284422025101e-2 4.606415164676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997813613303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782242785116e-1 5.183093906820e-1 4.421834214161e-1 7.629957752033e-1 4.481063414616e-1 5.038984449673e-1 1.724269471497e-1 5.076445539410e-1 4.683258849192e-2 3.467968418050e-2 1.690352044871e-3 3.269612049214e-2 4.812571476143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984056905706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859744402294e-1 5.873251693096e-1 3.967445838922e-1 5.861851710902e-1 3.845578287130e-1 5.388088238030e-1 2.970843021293e-1 5.222390333830e-1 5.151657192737e-2 6.030046117176e-2 5.984785212609e-2 5.941397865197e-2 5.405868927922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014121757910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958927069614e-1 5.083240295176e-1 4.517645088004e-1 7.537790272555e-1 4.678097085052e-1 5.020860121898e-1 1.848343073809e-1 4.869421391934e-1 4.748848306078e-2 3.291172453720e-2 5.404755772970e-3 2.935603053674e-2 4.752832419792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992651632400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771473734040e-1 5.195560404765e-1 4.440820834753e-1 7.542468859819e-1 4.445729450945e-1 5.067319496123e-1 1.781633531964e-1 5.050256744705e-1 4.796529490081e-2 3.323066734278e-2 2.529889114789e-3 3.267713809789e-2 4.672233723221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993231532814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763729623020e-1 5.190737128499e-1 4.497499898063e-1 7.533213923840e-1 4.357642272859e-1 5.025975992027e-1 1.806634212535e-1 5.122585129322e-1 4.794229268507e-2 3.258201796094e-2 2.673606505957e-3 3.335727679694e-2 4.687452084862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017530934929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967129767752e-1 5.078075981350e-1 4.455621290471e-1 7.555113471640e-1 4.786645209279e-1 5.078006676111e-1 1.861814441094e-1 4.778310051038e-1 4.742965530278e-2 3.363698418724e-2 6.465374307148e-3 2.687842080646e-2 4.704881145157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976863735614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884578422945e-1 5.875657654230e-1 3.824666097190e-1 5.729572374718e-1 4.033025523202e-1 5.492035116949e-1 2.945253312506e-1 5.186886030717e-1 4.883174148813e-2 6.103473445930e-2 6.536232222043e-2 5.243476804283e-2 5.203271615784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014897633672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923934190066e-1 5.108225571169e-1 4.644556341103e-1 7.593749100882e-1 4.471400456515e-1 4.809364536181e-1 1.795040225835e-1 5.182204108870e-1 4.634483853036e-2 2.630858028936e-2 4.908941075924e-3 3.554266687751e-2 4.894515383626e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997170673488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787418838021e-1 5.186123143126e-1 4.423314731337e-1 7.553654197266e-1 4.420134807923e-1 5.075293395300e-1 1.799455271452e-1 5.061266396004e-1 4.819133497162e-2 3.318771694334e-2 2.961136223408e-3 3.494711347487e-2 4.721729383242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994014051638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790301783175e-1 5.183587276249e-1 4.438480682518e-1 7.590362160754e-1 4.488225472908e-1 5.071206660091e-1 1.731082873192e-1 5.033571482909e-1 4.739294216898e-2 3.233469804896e-2 2.024303485167e-3 3.241337874179e-2 4.716689001332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999879116219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817848779647e-1 5.165902024006e-1 4.501392332458e-1 7.555221979711e-1 4.478589892797e-1 4.990470109260e-1 1.803952145846e-1 5.049713883485e-1 4.663326729924e-2 3.230052597551e-2 3.317817971041e-3 3.355628061449e-2 4.776210963786e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999078162019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824862533380e-1 5.157366652275e-1 4.544068057910e-1 7.546264875287e-1 4.439111641228e-1 4.946723922873e-1 1.807378509390e-1 5.070868711092e-1 4.712209168310e-2 3.207014585828e-2 3.953493746660e-3 3.520692125262e-2 4.706101913522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017611571052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988871400939e-1 5.060332126732e-1 4.884024737494e-1 7.439440254327e-1 4.502481449143e-1 4.556512454772e-1 1.965377130379e-1 5.164987041769e-1 4.479461432686e-2 2.440685553105e-2 8.308260194706e-3 3.614915037565e-2 4.775003106793e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992097165992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800507319601e-1 5.180530232568e-1 4.407142666162e-1 7.511299961014e-1 4.490779653907e-1 5.032647545710e-1 1.783839943777e-1 5.065648110383e-1 4.591680945136e-2 3.267195772589e-2 2.656076152485e-3 3.449150267132e-2 4.912127667915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995315874903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812077415424e-1 5.172632350685e-1 4.498040061231e-1 7.600153038308e-1 4.432714797654e-1 5.026325651237e-1 1.727578024712e-1 5.066102838832e-1 4.760128654301e-2 3.179984209853e-2 2.282100054913e-3 3.307277228678e-2 4.699745611158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997716201421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834199333996e-1 5.149582197444e-1 4.549220003646e-1 7.551125683892e-1 4.479251207662e-1 4.962392911900e-1 1.809145080977e-1 5.009313249423e-1 4.736587416552e-2 3.130859412050e-2 4.149179755240e-3 3.429156529445e-2 4.617802119170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996910469090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835178564413e-1 5.156534000199e-1 4.489863375167e-1 7.544837971830e-1 4.481270841191e-1 4.988072309801e-1 1.803759056431e-1 5.050312772557e-1 4.669021325114e-2 3.071489579512e-2 4.147831236991e-3 3.325066112720e-2 4.712397852053e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999814236831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218037141347e0 3.986996726914e-1 1.179694578920e0 1.139724018097e0 1.871767275953e0 1.389706917691e-1 7.523337352476e-2 -7.010883321496e-2 5.355896485072e-3 1.667621675330e-2 1.252391147850e-2 9.581641037671e-3 3.658651989549e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993672710429e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216866199919e0 3.991534206783e-1 1.697867893212e0 1.129355849936e0 1.353397187912e0 -1.540139297797e-2 7.463073429573e-2 9.032429034397e-2 4.046005305928e-3 1.118681724564e-2 1.263637459049e-2 1.476745541367e-2 4.841874553690e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983535057876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201638804477e0 4.083881942339e-1 1.698854556896e0 1.126699457388e0 1.341798807743e0 -1.302048986907e-2 7.602044369066e-2 9.543561574658e-2 3.895272959458e-3 1.140366341162e-2 1.280587495051e-2 1.502193008650e-2 4.592926163242e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993152142306e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207426611268e0 4.047809740291e-1 1.164531109074e0 1.139956019541e0 1.875212143357e0 1.447766893288e-1 7.728246112846e-2 -6.882381868537e-2 5.077563116727e-3 1.732038391625e-2 1.244699978277e-2 9.798796483911e-3 3.366209965913e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996004314326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227593199953e0 3.938065268474e-1 1.696139540180e0 1.135375707810e0 1.349440175493e0 -1.522737738268e-2 7.506735125865e-2 8.689109427077e-2 3.928943125128e-3 1.109189267637e-2 1.248948482173e-2 1.470707325757e-2 4.700702014299e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988155806013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207316452141e0 4.044104522685e-1 1.691035476500e0 1.129469990604e0 1.348916534204e0 -1.122102189415e-2 7.570915003897e-2 9.463825143480e-2 4.160545855386e-3 1.126005769584e-2 1.284109922519e-2 1.481386393623e-2 4.804954003695e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996956021688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229964170238e0 3.928089143592e-1 1.171182625155e0 1.144676716871e0 1.866815658590e0 1.391113801383e-1 7.333879853615e-2 -6.776722544336e-2 5.108319872145e-3 1.611983719657e-2 1.270740542674e-2 9.028404411716e-3 3.861016337669e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992390524023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216417186804e0 4.016455492033e-1 1.660060608399e0 1.125434100497e0 1.391742114667e0 -5.091916030608e-3 7.636817556794e-2 7.789332150642e-2 3.778133665062e-3 1.144348108015e-2 1.253606433806e-2 1.537415870179e-2 4.789545623881e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952606770965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161680774165e0 4.301591080742e-1 1.125394030012e0 1.112486937914e0 1.842148707122e0 1.881328794851e-1 8.727161746712e-2 -4.614600620428e-2 5.342063911813e-3 1.737001464691e-2 1.504308444355e-2 9.545167246787e-3 4.178392680329e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982946438327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201830369503e0 4.090216738391e-1 1.664793169708e0 1.130316395984e0 1.362154039940e0 -3.270507477127e-3 7.919562178543e-2 9.026559364966e-2 4.100891979782e-3 1.141374863186e-2 1.254490259014e-2 1.551217849690e-2 5.068359696408e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981737592737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206332935766e0 4.067761943047e-1 1.676213134648e0 1.121444303233e0 1.369027940041e0 -7.217495697274e-3 7.626768797115e-2 8.553922464294e-2 3.850292785969e-3 1.137659632531e-2 1.253702056239e-2 1.503567253405e-2 4.554085618685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981452807945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201023645846e0 4.086543285811e-1 1.705620957052e0 1.115307364149e0 1.334185750666e0 -1.200692132009e-2 7.847320511731e-2 1.016917974237e-1 4.172333044541e-3 1.123484939596e-2 1.312426491420e-2 1.503146626403e-2 4.939766810723e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969366354669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186034871856e0 4.180428915889e-1 1.671006623202e0 1.119278079884e0 1.346613562347e0 -2.222773063149e-3 7.954967091342e-2 1.024015984174e-1 4.082374015874e-3 1.162943532848e-2 1.310381189344e-2 1.515634108389e-2 4.689867202028e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966192773257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177060243447e0 4.223030422183e-1 1.676061110630e0 1.115157179779e0 1.338603464478e0 -4.735383158065e-4 8.022099192404e-2 1.081957673490e-1 4.054812876943e-3 1.152844302262e-2 1.362041283915e-2 1.513221094530e-2 4.728632063030e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002575604423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234153282522e0 3.905324396865e-1 1.693333292190e0 1.149505537980e0 1.356589748113e0 -1.730852307480e-2 7.027447350978e-2 7.931393928354e-2 3.884107713108e-3 1.096962365703e-2 1.217081697825e-2 1.440862910565e-2 4.748236759211e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975778658833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194820708883e0 4.117876866707e-1 1.148807939816e0 1.127670409130e0 1.852345428538e0 1.634732012050e-1 8.126791928933e-2 -5.381817041070e-2 5.315158319032e-3 1.697060235427e-2 1.371285992729e-2 9.261374478256e-3 4.163540633647e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982167836951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205533715240e0 4.060090765572e-1 1.166505510875e0 1.130054720405e0 1.851790119908e0 1.556951355922e-1 7.728887096364e-2 -5.923862265562e-2 5.335855512050e-3 1.653971405318e-2 1.334941254007e-2 9.247274554937e-3 4.057053405270e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964184900268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172688579596e0 4.243398536013e-1 1.668206434473e0 1.127678681603e0 1.327526676232e0 3.077487732601e-3 8.055261105320e-2 1.105744538909e-1 4.235892938253e-3 1.161940474155e-2 1.371196800780e-2 1.514307998415e-2 4.829776414052e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.731971670678e-3" y3="-8.173524102589e-3" z3="-2.330288525431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192408586046e0" y3="6.991736715971e-1" z3="-1.482439941986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154015588932e0" y3="2.147915560948e0" z3="-3.992451890440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.596415776727e-2" y3="2.896214145598e0" z3="-5.915678356795e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513649837528e0" y3="9.868800110827e-4" z3="3.056845856365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266413099284e0" y3="6.799303074619e-1" z3="-2.771014195491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278033977902e0" y3="2.198757585163e0" z3="-2.262857722004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517372482151e0" y3="2.873518467386e0" z3="8.468728737464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952223523997e0" y3="2.406672274944e-2" z3="8.540779644885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708814259684e0" y3="7.241762079480e-1" z3="-6.007143803179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688822849202e0" y3="2.148254438723e0" z3="-6.932510363289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912878136337e0" y3="2.899250982190e0" z3="-2.415051948018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377274623563e0" y3="-6.927335659242e-3" z3="-2.272535859452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183692692986e0" y3="6.967017281211e-1" z3="-1.402155095049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219007682274e0" y3="2.152760597859e0" z3="-3.690190513052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403780895212e0" y3="2.879314823128e0" z3="5.470884049563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880847883144e0" y3="-9.391084308777e-3" z3="1.693005085646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652590820270e0" y3="6.893797030250e-1" z3="-1.856898164811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662405638283e0" y3="2.194646275622e0" z3="-5.960443267138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868149708729e0" y3="2.859421596375e0" z3="3.950741226428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230758415827e1" y3="6.991577506002e-4" z3="2.498050793290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106894610606e1" y3="7.084051339774e-1" z3="2.546930078447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107010795852e1" y3="2.147587111202e0" z3="3.614246917393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228017142315e1" y3="2.869502127100e0" z3="3.637562045849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471815693869e1" y3="2.135411442193e-2" z3="-7.634402174737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351873237580e1" y3="7.016474015786e-1" z3="8.434398805306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347028819429e1" y3="2.155445719474e0" z3="-9.957588493686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474058580235e1" y3="2.909840692933e0" z3="-1.897080529678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724078788674e1" y3="-2.461083402773e-2" z3="-4.009842100042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593476750132e1" y3="7.444232413138e-1" z3="-4.546558399640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599317060762e1" y3="2.175723449328e0" z3="-1.986740708146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719309679496e1" y3="2.843254315575e0" z3="-1.144747376809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969232165961e1" y3="2.883921706212e-2" z3="-4.782861223350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846622908013e1" y3="7.449632130959e-1" z3="-2.061997976008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842600679426e1" y3="2.122983570575e0" z3="-2.066407750954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965879304606e1" y3="2.888630303512e0" z3="-3.323371690166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477321987281e-2" y3="4.245385498827e0" z3="2.877167904169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232574742135e0" y3="4.957056858667e0" z3="3.408672536061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228253411391e0" y3="6.380567579082e0" z3="5.317241557683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103229726161e-3" y3="7.094157948120e0" z3="5.693250020374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493242263472e0" y3="4.274279581324e0" z3="3.263259112236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255007135733e0" y3="4.978291395703e0" z3="4.250716699828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244125100470e0" y3="6.375772414417e0" z3="5.262861077814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477409583601e0" y3="7.111720492387e0" z3="4.021597791103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934754732840e0" y3="4.285339810781e0" z3="1.982875516440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719833241508e0" y3="4.976580616687e0" z3="3.701642770106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727763382948e0" y3="6.400467424249e0" z3="3.421844600691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927261899676e0" y3="7.070292389827e0" z3="1.023927871763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388456369729e0" y3="4.239232254635e0" z3="2.984381547645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151963250093e0" y3="4.960603594902e0" z3="2.778743495863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163869452555e0" y3="6.383346486186e0" z3="2.099216167267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388297579460e0" y3="7.050147526593e0" z3="1.162373067793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845915297358e0" y3="4.260391381968e0" z3="5.701527304102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611967654361e0" y3="4.958809363439e0" z3="4.816644475876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609652798026e0" y3="6.364040172651e0" z3="3.483772979057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849112308721e0" y3="7.054462041308e0" z3="2.890214194557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710382249e1" y3="4.262453364322e0" z3="5.116263330432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107459164412e1" y3="4.975248618566e0" z3="6.301705612449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105754898611e1" y3="6.395142229333e0" z3="5.027810793301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230541346869e1" y3="7.120061481016e0" z3="4.158027590212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475512886642e1" y3="4.308975058604e0" z3="2.096340913275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354731044211e1" y3="4.985942402428e0" z3="4.378095963362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354364475363e1" y3="6.398445316461e0" z3="4.965275168292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477452459907e1" y3="7.099750170464e0" z3="3.953397158122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722244869599e1" y3="4.272720917786e0" z3="4.424665222813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598760647901e1" y3="4.991616186783e0" z3="1.804134353518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597771477071e1" y3="6.391491981630e0" z3="2.683249984516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719188690388e1" y3="7.135191492615e0" z3="-1.293184392983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967798948641e1" y3="4.274769606502e0" z3="1.195739517714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843862292750e1" y3="4.939718223109e0" z3="1.494337027625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848758285478e1" y3="6.388482187556e0" z3="2.222588698012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969070102657e1" y3="7.108677023221e0" z3="4.058603855204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.347423472559e-2" y3="8.493699457925e0" z3="4.214608418203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222016592423e0" y3="9.226236927385e0" z3="4.030622724981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225252061144e0" y3="1.065947845305e1" z3="2.789313048003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.145950655187e-2" y3="1.138018644499e1" z3="5.922907213276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456043458573e0" y3="8.478879672842e0" z3="2.042452650704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201206098958e0" y3="9.168586002583e0" z3="1.868096922202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214320864703e0" y3="1.064026491430e1" z3="-2.189279024493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489146987272e0" y3="1.135764169483e1" z3="-5.283810876072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898606875665e0" y3="8.451800734825e0" z3="-3.718501802165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629034284008e0" y3="9.201716951174e0" z3="-2.711336898878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685475981008e0" y3="1.065560478076e1" z3="-8.015852671376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915905276419e0" y3="1.133921537736e1" z3="3.751461956598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414740685291e0" y3="8.463795529984e0" z3="-2.520679535952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157112394159e0" y3="9.223476335906e0" z3="-4.368713466732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153179004260e0" y3="1.064687840716e1" z3="-8.442406730673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360599351616e0" y3="1.131872425335e1" z3="8.717567750208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842082402752e0" y3="8.449282134162e0" z3="-1.641146592648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621914742317e0" y3="9.221466999373e0" z3="2.062027431116e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612370458334e0" y3="1.059571583309e1" z3="5.321405309382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858101637624e0" y3="1.131670806065e1" z3="8.439362346718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232678427147e1" y3="8.456030827242e0" z3="6.218331719436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111644719969e1" y3="9.189360418516e0" z3="-3.040387888842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108755468488e1" y3="1.064354494999e1" z3="-7.574662543807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228752554719e1" y3="1.134740002103e1" z3="7.721534469923e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479831272609e1" y3="8.502914013918e0" z3="1.631612532824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356751476242e1" y3="9.128447081095e0" z3="-2.179324190362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354727851136e1" y3="1.068399268866e1" z3="-2.905038071111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478143280561e1" y3="1.137914854306e1" z3="-2.727703948811e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721734940833e1" y3="8.560828476390e0" z3="2.600171981178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599007494464e1" y3="9.241591536906e0" z3="1.616474045354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599353423270e1" y3="1.066762246620e1" z3="7.454833397597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723060118676e1" y3="1.134501283566e1" z3="1.751618505462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966527142775e1" y3="8.515163904900e0" z3="4.299596275628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843066070676e1" y3="9.235393434547e0" z3="3.684213169628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843077650027e1" y3="1.065998842132e1" z3="3.533199555712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967590492806e1" y3="1.136838703255e1" z3="3.300549855721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.931984164345e-3" y3="1.276271318846e1" z3="-6.359055652389e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203538212129e0" y3="1.350466497656e1" z3="1.817391360843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227009303562e0" y3="1.491175113009e1" z3="1.247380386250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.314180489555e-2" y3="1.565040686088e1" z3="-2.530094418057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492782276677e0" y3="1.275576493734e1" z3="1.313677904447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250818880687e0" y3="1.345608671343e1" z3="-2.898361198606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271700835990e0" y3="1.493609067179e1" z3="-3.170836967771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483884990175e0" y3="1.563716693064e1" z3="1.078301507586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914866830701e0" y3="1.275339340837e1" z3="2.011431712214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693217390467e0" y3="1.346993794288e1" z3="1.483303458751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682623795196e0" y3="1.490959385828e1" z3="2.125997558201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913415821706e0" y3="1.560643492880e1" z3="3.107887613035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373211010701e0" y3="1.274153767789e1" z3="2.504191854130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148521571615e0" y3="1.345761374941e1" z3="2.886175153648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150942338227e0" y3="1.487647297800e1" z3="3.114018410472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380815076502e0" y3="1.555260133496e1" z3="2.311587276641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848713379906e0" y3="1.272749878575e1" z3="1.801605606285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601014671011e0" y3="1.344501013789e1" z3="2.409724548085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584097284452e0" y3="1.484992237702e1" z3="1.968443485891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809782751776e0" y3="1.558710465472e1" z3="-1.375626231711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229541879415e1" y3="1.274198889406e1" z3="2.151688403489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106639482933e1" y3="1.341806154589e1" z3="1.897848953942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109283184241e1" y3="1.484261397605e1" z3="-9.885616030404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233184969015e1" y3="1.557330027127e1" z3="7.410690537499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473336217307e1" y3="1.278162094425e1" z3="1.463055995655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352899852198e1" y3="1.347152695141e1" z3="2.317394744501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352423727418e1" y3="1.490816478531e1" z3="2.208734175255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477244278418e1" y3="1.563906911146e1" z3="2.928880551842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726106505435e1" y3="1.278512048643e1" z3="-4.333521956214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597135349252e1" y3="1.353332910093e1" z3="-2.804805373246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599678486489e1" y3="1.494942075264e1" z3="3.116412165112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721766480825e1" y3="1.563204145420e1" z3="3.954791285032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968574258036e1" y3="1.279317118849e1" z3="3.082689065866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847989559950e1" y3="1.351490013958e1" z3="2.805973812655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846035800578e1" y3="1.491086726681e1" z3="3.609744152242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969028215867e1" y3="1.562156626460e1" z3="3.299211890823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.612059444310e-4" y3="1.711103009950e1" z3="-2.168761833261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235482899409e0" y3="1.778470476583e1" z3="3.619554602321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223115191793e0" y3="1.919701128204e1" z3="3.374202312004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.615152674005e-2" y3="1.988735523974e1" z3="2.411820589674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471222319943e0" y3="1.703606490459e1" z3="2.894985002995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265517384214e0" y3="1.778371518738e1" z3="2.386448267060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261528518532e0" y3="1.916718216889e1" z3="2.975867691089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502325646446e0" y3="1.988026570016e1" z3="2.721689165927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901265760791e0" y3="1.701009252110e1" z3="3.193350785233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704656752846e0" y3="1.774028121202e1" z3="3.918142600455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715663720070e0" y3="1.916928141362e1" z3="3.280586647833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943087524618e0" y3="1.988541660521e1" z3="2.031482378616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398136590276e0" y3="1.698945068251e1" z3="-6.996187587801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117837810594e0" y3="1.773870947648e1" z3="-1.131165430940e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159270525528e0" y3="1.918239481256e1" z3="1.802820290385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380702758608e0" y3="1.986012842417e1" z3="1.347555424203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846262184377e0" y3="1.704116081570e1" z3="9.137531712883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638456682223e0" y3="1.774154857189e1" z3="1.326372688691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626544260329e0" y3="1.914086494739e1" z3="1.697171634269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858868708257e0" y3="1.984325402211e1" z3="2.240510799221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229565438801e1" y3="1.700008457280e1" z3="-2.060126018398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105809148541e1" y3="1.772955889851e1" z3="6.775738626193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108160413864e1" y3="1.913242963533e1" z3="1.945415217856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231461947950e1" y3="1.985799845230e1" z3="1.886922892855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296069171e1" y3="1.703630292724e1" z3="2.232475077138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357783761258e1" y3="1.775252980176e1" z3="-1.408303205666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354527472514e1" y3="1.919033256263e1" z3="8.734750907867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475446411997e1" y3="1.988438174763e1" z3="2.610315596674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722323198550e1" y3="1.705094244464e1" z3="4.254127553869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599984497556e1" y3="1.775480847074e1" z3="2.977872640418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600253548379e1" y3="1.916762772285e1" z3="9.147243890194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721401587081e1" y3="1.984606931925e1" z3="2.129878830681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968221853494e1" y3="1.706140012104e1" z3="4.024921438707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844920367920e1" y3="1.776931828151e1" z3="4.239197194839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844076934786e1" y3="1.917624968519e1" z3="2.548138020578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966732473686e1" y3="1.989844532677e1" z3="2.020292520544e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339492385132e-1" y3="1.654955054611e1" z3="-1.383869876541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.690488899311e0" y3="1.732574833185e1" z3="-1.294741870441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299453836954e1" y3="1.737312991199e1" z3="-1.430798064111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.346842726820e0" y3="1.418666848009e1" z3="-1.558518553878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042653327921e1" y3="1.516796704540e1" z3="-1.385170870361e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664441501523e1" y3="1.322759576410e1" z3="-1.289963620645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.133802117578e0" y3="9.750286426843e0" z3="-1.356474900559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902803729962e0" y3="8.804141395637e0" z3="-1.601684052978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356623484416e1" y3="9.859741539938e0" z3="-1.467561994837e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103801616291e0" y3="8.693730690597e0" z3="-1.557947068236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044885542408e1" y3="8.678933654970e0" z3="-1.489869864900e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789381796713e1" y3="6.805031923663e0" z3="-1.243439085227e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776799387465e0" y3="2.649814562127e0" z3="-1.609471487426e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.547795341310e0" y3="2.659107607789e0" z3="-1.539768095108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393898492634e1" y3="2.624144309156e0" z3="-1.401827297203e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278326449313e0" y3="1.462326637202e0" z3="-1.488492603079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777241088965e0" y3="1.518559302720e0" z3="-1.362063790328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657033919695e1" y3="2.565304611895e-1" z3="-1.659630620319e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0087,-.0082,-.0023;-1.1924,.6992,-.1482;-1.154,2.1479,-.3992;.036,2.8962,-.0059;2.5136,.001,.0306;1.2664,.6799,-.2771;1.278,2.1988,-.2263;2.5174,2.8735,.0847;4.9522,.0241,.0085;3.7088,.7242,-.0601;3.6888,2.1483,-.0693;4.9129,2.8993,-.2415;7.3773,-.0069,-.0227;6.1837,.6967,-.1402;6.219,2.1528,-.369;7.4038,2.8793,.0547;9.8808,-.0094,.1693;8.6526,.6894,-.1857;8.6624,2.1946,-.0596;9.8681,2.8594,.3951;12.3076,.0007,.2498;11.0689,.7084,.2547;11.0701,2.1476,.3614;12.2802,2.8695,.3638;14.7182,.0214,-.0763;13.5187,.7016,.0843;13.4703,2.1554,-.0996;14.7406,2.9098,-.1897;17.2408,-.0246,-.401;15.9348,.7444,-.4547;15.9932,2.1757,-.1987;17.1931,2.8433,-.1145;19.6923,.0288,-.0478;18.4662,.745,-.2062;18.426,2.123,-.2066;19.6588,2.8886,-.3323;.0148,4.2454,.2877;-1.2326,4.9571,.3409;-1.2283,6.3806,.5317;.0011,7.0942,.5693;2.4932,4.2743,.3263;1.255,4.9783,.4251;1.2441,6.3758,.5263;2.4774,7.1117,.4022;4.9348,4.2853,.1983;3.7198,4.9766,.3702;3.7278,6.4005,.3422;4.9273,7.0703,.1024;7.3885,4.2392,.2984;6.152,4.9606,.2779;6.1639,6.3833,.2099;7.3883,7.0501,.1162;9.8459,4.2604,.5702;8.612,4.9588,.4817;8.6097,6.364,.3484;9.8491,7.0545,.289;12.2971,4.2625,.5116;11.0746,4.9752,.6302;11.0575,6.3951,.5028;12.3054,7.1201,.4158;14.7551,4.309,.2096;13.5473,4.9859,.4378;13.5436,6.3984,.4965;14.7745,7.0998,.3953;17.2224,4.2727,.0442;15.9876,4.9916,.1804;15.9777,6.3915,.2683;17.1919,7.1352,-.0129;19.678,4.2748,.1196;18.4386,4.9397,.1494;18.4876,6.3885,.0222;19.6907,7.1087,.4059;-.0235,8.4937,.4215;-1.222,9.2262,.4031;-1.2253,10.6595,.2789;-.0215,11.3802,.0592;2.456,8.4789,.2042;1.2012,9.1686,.0187;1.2143,10.6403,-.2189;2.4891,11.3576,-.0528;4.8986,8.4518,-.3719;3.629,9.2017,-.2711;3.6855,10.6556,-.0802;4.9159,11.3392,.0375;7.4147,8.4638,-.2521;6.1571,9.2235,-.4369;6.1532,10.6469,-.0844;7.3606,11.3187,.0872;9.8421,8.4493,-.1641;8.6219,9.2215,.0021;8.6124,10.5957,.0532;9.8581,11.3167,.0844;12.3268,8.456,.0622;11.1164,9.1894,-.304;11.0876,10.6435,-.0757;12.2875,11.3474,.0077;14.7983,8.5029,.1632;13.5675,9.1284,-.2179;13.5473,10.684,-.2905;14.7814,11.3791,-.0003;17.2173,8.5608,.26;15.9901,9.2416,.1616;15.9935,10.6676,.0745;17.2306,11.345,.1752;19.6653,8.5152,.43;18.4307,9.2354,.3684;18.4308,10.66,.3533;19.6759,11.3684,.3301;-.0079,12.7627,-.0064;-1.2035,13.5047,.1817;-1.227,14.9118,.1247;-.0231,15.6504,-.253;2.4928,12.7558,.0131;1.2508,13.4561,-.2898;1.2717,14.9361,-.3171;2.4839,15.6372,.1078;4.9149,12.7534,.2011;3.6932,13.4699,.1483;3.6826,14.9096,.2126;4.9134,15.6064,.3108;7.3732,12.7415,.2504;6.1485,13.4576,.2886;6.1509,14.8765,.3114;7.3808,15.5526,.2312;9.8487,12.7275,.1802;8.601,13.445,.241;8.5841,14.8499,.1968;9.8098,15.5871,-.1376;12.2954,12.742,.2152;11.0664,13.4181,.1898;11.0928,14.8426,-.0989;12.3318,15.5733,.0741;14.7334,12.7816,.1463;13.529,13.4715,.2317;13.5242,14.9082,.2209;14.7724,15.6391,.2929;17.2611,12.7851,-.0433;15.9714,13.5333,-.028;15.9968,14.9494,.3116;17.2177,15.632,.3955;19.6857,12.7932,.3083;18.4799,13.5149,.2806;18.4604,14.9109,.361;19.6903,15.6216,.3299;-.0009,17.111,-.0217;-1.2355,17.7847,.362;-1.2231,19.197,.3374;.0162,19.8874,.2412;2.4712,17.0361,.2895;1.2655,17.7837,.2386;1.2615,19.1672,.2976;2.5023,19.8803,.2722;4.9013,17.0101,.3193;3.7047,17.7403,.3918;3.7157,19.1693,.3281;4.9431,19.8854,.2031;7.3981,16.9895,-.07;6.1178,17.7387,-.0011;6.1593,19.1824,.1803;7.3807,19.8601,.1348;9.8463,17.0412,.0914;8.6385,17.7415,.1326;8.6265,19.1409,.1697;9.8589,19.8433,.2241;12.2957,17.0001,-.206;11.0581,17.7296,.0678;11.0816,19.1324,.1945;12.3146,19.858,.1887;14.793,17.0363,.2232;13.5778,17.7525,-.1408;13.5453,19.1903,.0873;14.7545,19.8844,.0261;17.2232,17.0509,.4254;15.9998,17.7548,.2978;16.0025,19.1676,.0915;17.214,19.8461,.0213;19.6822,17.0614,.4025;18.4492,17.7693,.4239;18.4408,19.1762,.2548;19.6673,19.8984,.202;-.1339,16.5496,-1.3839;6.6905,17.3257,-1.2947;12.9945,17.3731,-1.4308;1.3468,14.1867,-1.5585;10.4265,15.168,-1.3852;16.6444,13.2276,-1.29;1.1338,9.7503,-1.3565;6.9028,8.8041,-1.6017;13.5662,9.8597,-1.4676;4.1038,8.6937,-1.5579;10.4489,8.6789,-1.4899;17.8938,6.805,-1.2434;-1.7768,2.6498,-1.6095;5.5478,2.6591,-1.5398;13.939,2.6241,-1.4018;1.2783,1.4623,-1.4885;8.7772,1.5186,-1.3621;16.5703,.2565,-1.6596;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="192">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.731971670678e-3" y3="-8.173524102589e-3" z3="-2.330288525431e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.192408586046e0" y3="6.991736715971e-1" z3="-1.482439941986e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154015588932e0" y3="2.147915560948e0" z3="-3.992451890440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.596415776727e-2" y3="2.896214145598e0" z3="-5.915678356795e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.513649837528e0" y3="9.868800110827e-4" z3="3.056845856365e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266413099284e0" y3="6.799303074619e-1" z3="-2.771014195491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.278033977902e0" y3="2.198757585163e0" z3="-2.262857722004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.517372482151e0" y3="2.873518467386e0" z3="8.468728737464e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.952223523997e0" y3="2.406672274944e-2" z3="8.540779644885e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.708814259684e0" y3="7.241762079480e-1" z3="-6.007143803179e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688822849202e0" y3="2.148254438723e0" z3="-6.932510363289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912878136337e0" y3="2.899250982190e0" z3="-2.415051948018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377274623563e0" y3="-6.927335659242e-3" z3="-2.272535859452e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183692692986e0" y3="6.967017281211e-1" z3="-1.402155095049e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219007682274e0" y3="2.152760597859e0" z3="-3.690190513052e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403780895212e0" y3="2.879314823128e0" z3="5.470884049563e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880847883144e0" y3="-9.391084308777e-3" z3="1.693005085646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652590820270e0" y3="6.893797030250e-1" z3="-1.856898164811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662405638283e0" y3="2.194646275622e0" z3="-5.960443267138e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.868149708729e0" y3="2.859421596375e0" z3="3.950741226428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230758415827e1" y3="6.991577506002e-4" z3="2.498050793290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106894610606e1" y3="7.084051339774e-1" z3="2.546930078447e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107010795852e1" y3="2.147587111202e0" z3="3.614246917393e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228017142315e1" y3="2.869502127100e0" z3="3.637562045849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471815693869e1" y3="2.135411442193e-2" z3="-7.634402174737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351873237580e1" y3="7.016474015786e-1" z3="8.434398805306e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.347028819429e1" y3="2.155445719474e0" z3="-9.957588493686e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474058580235e1" y3="2.909840692933e0" z3="-1.897080529678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724078788674e1" y3="-2.461083402773e-2" z3="-4.009842100042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593476750132e1" y3="7.444232413138e-1" z3="-4.546558399640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599317060762e1" y3="2.175723449328e0" z3="-1.986740708146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719309679496e1" y3="2.843254315575e0" z3="-1.144747376809e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969232165961e1" y3="2.883921706212e-2" z3="-4.782861223350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846622908013e1" y3="7.449632130959e-1" z3="-2.061997976008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842600679426e1" y3="2.122983570575e0" z3="-2.066407750954e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965879304606e1" y3="2.888630303512e0" z3="-3.323371690166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477321987281e-2" y3="4.245385498827e0" z3="2.877167904169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232574742135e0" y3="4.957056858667e0" z3="3.408672536061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228253411391e0" y3="6.380567579082e0" z3="5.317241557683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.103229726161e-3" y3="7.094157948120e0" z3="5.693250020374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493242263472e0" y3="4.274279581324e0" z3="3.263259112236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255007135733e0" y3="4.978291395703e0" z3="4.250716699828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244125100470e0" y3="6.375772414417e0" z3="5.262861077814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477409583601e0" y3="7.111720492387e0" z3="4.021597791103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.934754732840e0" y3="4.285339810781e0" z3="1.982875516440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719833241508e0" y3="4.976580616687e0" z3="3.701642770106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.727763382948e0" y3="6.400467424249e0" z3="3.421844600691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927261899676e0" y3="7.070292389827e0" z3="1.023927871763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388456369729e0" y3="4.239232254635e0" z3="2.984381547645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151963250093e0" y3="4.960603594902e0" z3="2.778743495863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163869452555e0" y3="6.383346486186e0" z3="2.099216167267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388297579460e0" y3="7.050147526593e0" z3="1.162373067793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.845915297358e0" y3="4.260391381968e0" z3="5.701527304102e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.611967654361e0" y3="4.958809363439e0" z3="4.816644475876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609652798026e0" y3="6.364040172651e0" z3="3.483772979057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849112308721e0" y3="7.054462041308e0" z3="2.890214194557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229710382249e1" y3="4.262453364322e0" z3="5.116263330432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107459164412e1" y3="4.975248618566e0" z3="6.301705612449e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105754898611e1" y3="6.395142229333e0" z3="5.027810793301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230541346869e1" y3="7.120061481016e0" z3="4.158027590212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475512886642e1" y3="4.308975058604e0" z3="2.096340913275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354731044211e1" y3="4.985942402428e0" z3="4.378095963362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354364475363e1" y3="6.398445316461e0" z3="4.965275168292e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477452459907e1" y3="7.099750170464e0" z3="3.953397158122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722244869599e1" y3="4.272720917786e0" z3="4.424665222813e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598760647901e1" y3="4.991616186783e0" z3="1.804134353518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597771477071e1" y3="6.391491981630e0" z3="2.683249984516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719188690388e1" y3="7.135191492615e0" z3="-1.293184392983e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967798948641e1" y3="4.274769606502e0" z3="1.195739517714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843862292750e1" y3="4.939718223109e0" z3="1.494337027625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848758285478e1" y3="6.388482187556e0" z3="2.222588698012e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969070102657e1" y3="7.108677023221e0" z3="4.058603855204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.347423472559e-2" y3="8.493699457925e0" z3="4.214608418203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222016592423e0" y3="9.226236927385e0" z3="4.030622724981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225252061144e0" y3="1.065947845305e1" z3="2.789313048003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.145950655187e-2" y3="1.138018644499e1" z3="5.922907213276e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456043458573e0" y3="8.478879672842e0" z3="2.042452650704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201206098958e0" y3="9.168586002583e0" z3="1.868096922202e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214320864703e0" y3="1.064026491430e1" z3="-2.189279024493e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489146987272e0" y3="1.135764169483e1" z3="-5.283810876072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898606875665e0" y3="8.451800734825e0" z3="-3.718501802165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629034284008e0" y3="9.201716951174e0" z3="-2.711336898878e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685475981008e0" y3="1.065560478076e1" z3="-8.015852671376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915905276419e0" y3="1.133921537736e1" z3="3.751461956598e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.414740685291e0" y3="8.463795529984e0" z3="-2.520679535952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157112394159e0" y3="9.223476335906e0" z3="-4.368713466732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153179004260e0" y3="1.064687840716e1" z3="-8.442406730673e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360599351616e0" y3="1.131872425335e1" z3="8.717567750208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.842082402752e0" y3="8.449282134162e0" z3="-1.641146592648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621914742317e0" y3="9.221466999373e0" z3="2.062027431116e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612370458334e0" y3="1.059571583309e1" z3="5.321405309382e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858101637624e0" y3="1.131670806065e1" z3="8.439362346718e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232678427147e1" y3="8.456030827242e0" z3="6.218331719436e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111644719969e1" y3="9.189360418516e0" z3="-3.040387888842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108755468488e1" y3="1.064354494999e1" z3="-7.574662543807e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228752554719e1" y3="1.134740002103e1" z3="7.721534469923e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479831272609e1" y3="8.502914013918e0" z3="1.631612532824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356751476242e1" y3="9.128447081095e0" z3="-2.179324190362e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354727851136e1" y3="1.068399268866e1" z3="-2.905038071111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478143280561e1" y3="1.137914854306e1" z3="-2.727703948811e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721734940833e1" y3="8.560828476390e0" z3="2.600171981178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599007494464e1" y3="9.241591536906e0" z3="1.616474045354e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599353423270e1" y3="1.066762246620e1" z3="7.454833397597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723060118676e1" y3="1.134501283566e1" z3="1.751618505462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966527142775e1" y3="8.515163904900e0" z3="4.299596275628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843066070676e1" y3="9.235393434547e0" z3="3.684213169628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843077650027e1" y3="1.065998842132e1" z3="3.533199555712e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967590492806e1" y3="1.136838703255e1" z3="3.300549855721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-7.931984164345e-3" y3="1.276271318846e1" z3="-6.359055652389e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203538212129e0" y3="1.350466497656e1" z3="1.817391360843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227009303562e0" y3="1.491175113009e1" z3="1.247380386250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.314180489555e-2" y3="1.565040686088e1" z3="-2.530094418057e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.492782276677e0" y3="1.275576493734e1" z3="1.313677904447e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250818880687e0" y3="1.345608671343e1" z3="-2.898361198606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271700835990e0" y3="1.493609067179e1" z3="-3.170836967771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.483884990175e0" y3="1.563716693064e1" z3="1.078301507586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914866830701e0" y3="1.275339340837e1" z3="2.011431712214e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.693217390467e0" y3="1.346993794288e1" z3="1.483303458751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682623795196e0" y3="1.490959385828e1" z3="2.125997558201e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913415821706e0" y3="1.560643492880e1" z3="3.107887613035e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373211010701e0" y3="1.274153767789e1" z3="2.504191854130e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148521571615e0" y3="1.345761374941e1" z3="2.886175153648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150942338227e0" y3="1.487647297800e1" z3="3.114018410472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380815076502e0" y3="1.555260133496e1" z3="2.311587276641e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848713379906e0" y3="1.272749878575e1" z3="1.801605606285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.601014671011e0" y3="1.344501013789e1" z3="2.409724548085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584097284452e0" y3="1.484992237702e1" z3="1.968443485891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809782751776e0" y3="1.558710465472e1" z3="-1.375626231711e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229541879415e1" y3="1.274198889406e1" z3="2.151688403489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106639482933e1" y3="1.341806154589e1" z3="1.897848953942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109283184241e1" y3="1.484261397605e1" z3="-9.885616030404e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233184969015e1" y3="1.557330027127e1" z3="7.410690537499e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473336217307e1" y3="1.278162094425e1" z3="1.463055995655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352899852198e1" y3="1.347152695141e1" z3="2.317394744501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352423727418e1" y3="1.490816478531e1" z3="2.208734175255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477244278418e1" y3="1.563906911146e1" z3="2.928880551842e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726106505435e1" y3="1.278512048643e1" z3="-4.333521956214e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597135349252e1" y3="1.353332910093e1" z3="-2.804805373246e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599678486489e1" y3="1.494942075264e1" z3="3.116412165112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721766480825e1" y3="1.563204145420e1" z3="3.954791285032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968574258036e1" y3="1.279317118849e1" z3="3.082689065866e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847989559950e1" y3="1.351490013958e1" z3="2.805973812655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846035800578e1" y3="1.491086726681e1" z3="3.609744152242e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969028215867e1" y3="1.562156626460e1" z3="3.299211890823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.612059444310e-4" y3="1.711103009950e1" z3="-2.168761833261e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235482899409e0" y3="1.778470476583e1" z3="3.619554602321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223115191793e0" y3="1.919701128204e1" z3="3.374202312004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.615152674005e-2" y3="1.988735523974e1" z3="2.411820589674e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471222319943e0" y3="1.703606490459e1" z3="2.894985002995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265517384214e0" y3="1.778371518738e1" z3="2.386448267060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261528518532e0" y3="1.916718216889e1" z3="2.975867691089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502325646446e0" y3="1.988026570016e1" z3="2.721689165927e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901265760791e0" y3="1.701009252110e1" z3="3.193350785233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704656752846e0" y3="1.774028121202e1" z3="3.918142600455e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715663720070e0" y3="1.916928141362e1" z3="3.280586647833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943087524618e0" y3="1.988541660521e1" z3="2.031482378616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398136590276e0" y3="1.698945068251e1" z3="-6.996187587801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.117837810594e0" y3="1.773870947648e1" z3="-1.131165430940e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159270525528e0" y3="1.918239481256e1" z3="1.802820290385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380702758608e0" y3="1.986012842417e1" z3="1.347555424203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846262184377e0" y3="1.704116081570e1" z3="9.137531712883e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638456682223e0" y3="1.774154857189e1" z3="1.326372688691e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626544260329e0" y3="1.914086494739e1" z3="1.697171634269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858868708257e0" y3="1.984325402211e1" z3="2.240510799221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229565438801e1" y3="1.700008457280e1" z3="-2.060126018398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105809148541e1" y3="1.772955889851e1" z3="6.775738626193e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108160413864e1" y3="1.913242963533e1" z3="1.945415217856e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231461947950e1" y3="1.985799845230e1" z3="1.886922892855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296069171e1" y3="1.703630292724e1" z3="2.232475077138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357783761258e1" y3="1.775252980176e1" z3="-1.408303205666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354527472514e1" y3="1.919033256263e1" z3="8.734750907867e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475446411997e1" y3="1.988438174763e1" z3="2.610315596674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722323198550e1" y3="1.705094244464e1" z3="4.254127553869e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599984497556e1" y3="1.775480847074e1" z3="2.977872640418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600253548379e1" y3="1.916762772285e1" z3="9.147243890194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721401587081e1" y3="1.984606931925e1" z3="2.129878830681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968221853494e1" y3="1.706140012104e1" z3="4.024921438707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844920367920e1" y3="1.776931828151e1" z3="4.239197194839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844076934786e1" y3="1.917624968519e1" z3="2.548138020578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966732473686e1" y3="1.989844532677e1" z3="2.020292520544e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339492385132e-1" y3="1.654955054611e1" z3="-1.383869876541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.690488899311e0" y3="1.732574833185e1" z3="-1.294741870441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299453836954e1" y3="1.737312991199e1" z3="-1.430798064111e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.346842726820e0" y3="1.418666848009e1" z3="-1.558518553878e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042653327921e1" y3="1.516796704540e1" z3="-1.385170870361e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664441501523e1" y3="1.322759576410e1" z3="-1.289963620645e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.133802117578e0" y3="9.750286426843e0" z3="-1.356474900559e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902803729962e0" y3="8.804141395637e0" z3="-1.601684052978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356623484416e1" y3="9.859741539938e0" z3="-1.467561994837e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103801616291e0" y3="8.693730690597e0" z3="-1.557947068236e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044885542408e1" y3="8.678933654970e0" z3="-1.489869864900e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789381796713e1" y3="6.805031923663e0" z3="-1.243439085227e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776799387465e0" y3="2.649814562127e0" z3="-1.609471487426e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.547795341310e0" y3="2.659107607789e0" z3="-1.539768095108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393898492634e1" y3="2.624144309156e0" z3="-1.401827297203e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278326449313e0" y3="1.462326637202e0" z3="-1.488492603079e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777241088965e0" y3="1.518559302720e0" z3="-1.362063790328e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657033919695e1" y3="2.565304611895e-1" z3="-1.659630620319e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0087,-.0082,-.0023;-1.1924,.6992,-.1482;-1.154,2.1479,-.3992;.036,2.8962,-.0059;2.5136,.001,.0306;1.2664,.6799,-.2771;1.278,2.1988,-.2263;2.5174,2.8735,.0847;4.9522,.0241,.0085;3.7088,.7242,-.0601;3.6888,2.1483,-.0693;4.9129,2.8993,-.2415;7.3773,-.0069,-.0227;6.1837,.6967,-.1402;6.219,2.1528,-.369;7.4038,2.8793,.0547;9.8808,-.0094,.1693;8.6526,.6894,-.1857;8.6624,2.1946,-.0596;9.8681,2.8594,.3951;12.3076,.0007,.2498;11.0689,.7084,.2547;11.0701,2.1476,.3614;12.2802,2.8695,.3638;14.7182,.0214,-.0763;13.5187,.7016,.0843;13.4703,2.1554,-.0996;14.7406,2.9098,-.1897;17.2408,-.0246,-.401;15.9348,.7444,-.4547;15.9932,2.1757,-.1987;17.1931,2.8433,-.1145;19.6923,.0288,-.0478;18.4662,.745,-.2062;18.426,2.123,-.2066;19.6588,2.8886,-.3323;.0148,4.2454,.2877;-1.2326,4.9571,.3409;-1.2283,6.3806,.5317;.0011,7.0942,.5693;2.4932,4.2743,.3263;1.255,4.9783,.4251;1.2441,6.3758,.5263;2.4774,7.1117,.4022;4.9348,4.2853,.1983;3.7198,4.9766,.3702;3.7278,6.4005,.3422;4.9273,7.0703,.1024;7.3885,4.2392,.2984;6.152,4.9606,.2779;6.1639,6.3833,.2099;7.3883,7.0501,.1162;9.8459,4.2604,.5702;8.612,4.9588,.4817;8.6097,6.364,.3484;9.8491,7.0545,.289;12.2971,4.2625,.5116;11.0746,4.9752,.6302;11.0575,6.3951,.5028;12.3054,7.1201,.4158;14.7551,4.309,.2096;13.5473,4.9859,.4378;13.5436,6.3984,.4965;14.7745,7.0998,.3953;17.2224,4.2727,.0442;15.9876,4.9916,.1804;15.9777,6.3915,.2683;17.1919,7.1352,-.0129;19.678,4.2748,.1196;18.4386,4.9397,.1494;18.4876,6.3885,.0222;19.6907,7.1087,.4059;-.0235,8.4937,.4215;-1.222,9.2262,.4031;-1.2253,10.6595,.2789;-.0215,11.3802,.0592;2.456,8.4789,.2042;1.2012,9.1686,.0187;1.2143,10.6403,-.2189;2.4891,11.3576,-.0528;4.8986,8.4518,-.3719;3.629,9.2017,-.2711;3.6855,10.6556,-.0802;4.9159,11.3392,.0375;7.4147,8.4638,-.2521;6.1571,9.2235,-.4369;6.1532,10.6469,-.0844;7.3606,11.3187,.0872;9.8421,8.4493,-.1641;8.6219,9.2215,.0021;8.6124,10.5957,.0532;9.8581,11.3167,.0844;12.3268,8.456,.0622;11.1164,9.1894,-.304;11.0876,10.6435,-.0757;12.2875,11.3474,.0077;14.7983,8.5029,.1632;13.5675,9.1284,-.2179;13.5473,10.684,-.2905;14.7814,11.3791,-.0003;17.2173,8.5608,.26;15.9901,9.2416,.1616;15.9935,10.6676,.0745;17.2306,11.345,.1752;19.6653,8.5152,.43;18.4307,9.2354,.3684;18.4308,10.66,.3533;19.6759,11.3684,.3301;-.0079,12.7627,-.0064;-1.2035,13.5047,.1817;-1.227,14.9118,.1247;-.0231,15.6504,-.253;2.4928,12.7558,.0131;1.2508,13.4561,-.2898;1.2717,14.9361,-.3171;2.4839,15.6372,.1078;4.9149,12.7534,.2011;3.6932,13.4699,.1483;3.6826,14.9096,.2126;4.9134,15.6064,.3108;7.3732,12.7415,.2504;6.1485,13.4576,.2886;6.1509,14.8765,.3114;7.3808,15.5526,.2312;9.8487,12.7275,.1802;8.601,13.445,.241;8.5841,14.8499,.1968;9.8098,15.5871,-.1376;12.2954,12.742,.2152;11.0664,13.4181,.1898;11.0928,14.8426,-.0989;12.3318,15.5733,.0741;14.7334,12.7816,.1463;13.529,13.4715,.2317;13.5242,14.9082,.2209;14.7724,15.6391,.2929;17.2611,12.7851,-.0433;15.9714,13.5333,-.028;15.9968,14.9494,.3116;17.2177,15.632,.3955;19.6857,12.7932,.3083;18.4799,13.5149,.2806;18.4604,14.9109,.361;19.6903,15.6216,.3299;-.0009,17.111,-.0217;-1.2355,17.7847,.362;-1.2231,19.197,.3374;.0162,19.8874,.2412;2.4712,17.0361,.2895;1.2655,17.7837,.2386;1.2615,19.1672,.2976;2.5023,19.8803,.2722;4.9013,17.0101,.3193;3.7047,17.7403,.3918;3.7157,19.1693,.3281;4.9431,19.8854,.2031;7.3981,16.9895,-.07;6.1178,17.7387,-.0011;6.1593,19.1824,.1803;7.3807,19.8601,.1348;9.8463,17.0412,.0914;8.6385,17.7415,.1326;8.6265,19.1409,.1697;9.8589,19.8433,.2241;12.2957,17.0001,-.206;11.0581,17.7296,.0678;11.0816,19.1324,.1945;12.3146,19.858,.1887;14.793,17.0363,.2232;13.5778,17.7525,-.1408;13.5453,19.1903,.0873;14.7545,19.8844,.0261;17.2232,17.0509,.4254;15.9998,17.7548,.2978;16.0025,19.1676,.0915;17.214,19.8461,.0213;19.6822,17.0614,.4025;18.4492,17.7693,.4239;18.4408,19.1762,.2548;19.6673,19.8984,.202;-.1339,16.5496,-1.3839;6.6905,17.3257,-1.2947;12.9945,17.3731,-1.4308;1.3468,14.1867,-1.5585;10.4265,15.168,-1.3852;16.6444,13.2276,-1.29;1.1338,9.7503,-1.3565;6.9028,8.8041,-1.6017;13.5662,9.8597,-1.4676;4.1038,8.6937,-1.5579;10.4489,8.6789,-1.4899;17.8938,6.805,-1.2434;-1.7768,2.6498,-1.6095;5.5478,2.6591,-1.5398;13.939,2.6241,-1.4018;1.2783,1.4623,-1.4885;8.7772,1.5186,-1.3621;16.5703,.2565,-1.6596;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6376348</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6440374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0267023</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6411140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6364829</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0308612</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6373764</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6409374</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277317</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6374323</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6382883</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277174</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6372960</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6374197</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275571</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6373397</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6373748</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275399</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6373570</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6374222</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275113</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.637241</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-3.445044902670e-2 -5.808247672306e-2 1.232361076661e-3 5.938253985876e-2 1.793755741969e-2 1.512598849525e-3 -5.333151700462e-2 -1.172067092907e-2 -6.830428220470e-2 -2.773566150564e-2 -8.668657083998e-3 2.989393946617e-4 -1.715318640722e-2 6.108207806753e-3 1.034309484907e-2 8.118811623024e-2 -2.255782430644e-2 5.737143804577e-2 -2.870608396622e-2 2.778477475523e-2 3.101201331528e-2 -7.518354445121e-2 6.889090999302e-2 3.003753725435e-2 -5.363635984105e-2 -5.280560694778e-2 2.485512520657e-2 6.777359697480e-2 6.005030098972e-2 -2.007546552770e-2 7.249746496405e-3 -3.139397280226e-2 7.206608162352e-4 1.784911156074e-2 5.301412471002e-3 -2.171270214988e-2 3.762390894296e-2 -3.866145212769e-2 2.012393382301e-2 -1.900213613372e-2 2.640151526189e-2 9.189127053578e-3 -6.489626695340e-3 -9.973911983367e-2 2.308122578642e-2 2.081474400381e-2 1.323294471326e-2 4.301824769516e-2 9.648693707201e-3 5.288639606308e-2 1.543119027480e-2 
-2.233272433667e-2 -8.529134330072e-2 5.673768330930e-3 3.690095700974e-2 2.329777745208e-2 4.140850096561e-2 -2.171907913942e-2 5.081330228075e-2 8.568590472769e-3 3.488502599189e-5 2.067770006325e-2 -5.352513620197e-3 1.516636422143e-2 5.400726661387e-2 2.103948578328e-2 -3.760228998218e-2 -4.486016233015e-2 -1.156056627304e-2 -4.251365376403e-2 1.407511017618e-2 2.368583958855e-2 5.404431888376e-2 6.862967848619e-2 -8.841041906080e-3 -6.006527347068e-2 -6.979125453534e-4 1.972059528237e-2 -6.007951690679e-2 -2.444532582073e-3 2.257683597989e-2 9.767955632505e-2 -3.689640166987e-3 -4.333326102497e-3 -3.497543460166e-3 6.712104572444e-2 -2.030072245424e-2 -2.494997742742e-2 -2.711078067184e-2 -2.276328917673e-2 -2.782754063691e-2 -1.373727798717e-2 -7.338201304836e-3 -6.969099866435e-3 -5.444504691675e-2 -4.892383074491e-2 -5.436281407496e-2 3.440682512078e-2 -1.423952625505e-2 -1.050943084337e-2 -2.008508442779e-2 -9.922544096026e-3 -5.292710830274e-2 -3.755111833209e-2 3.215529707297e-2 5.003837869770e-2 
-2.095987691648e-3 -1.728602079321e-2 7.277349710946e-2 1.899044837517e-2 -7.989182690434e-3 -1.304586847230e-1 -6.560451204527e-2 -3.304069058006e-2 8.080799559934e-2 6.286465903671e-2 1.017150115471e-2 9.090600961478e-3 -7.125988939598e-2 -1.762764676638e-2 1.102866074220e-1 -2.734099542282e-2 -2.823649409419e-2 -1.548762756155e-2 -2.241131656285e-2 4.867498255891e-2 1.742534166694e-2 1.755758816163e-2 -1.010285387192e-2 -6.784398517746e-2 5.936042809040e-2 3.578038599495e-3 1.750724578978e-1 3.799853207523e-3 -4.160968336366e-2 -1.365231091255e-1 3.142885634398e-2 7.091494926554e-3 1.254876161010e-1 6.544938888140e-3 -2.379807274851e-2 -4.277352182196e-2 -5.790406743453e-4 -1.181619610634e-2 -3.369156031637e-2 4.081714080375e-2 -2.068982580771e-2 -1.391937310574e-1 1.180081184331e-2 -1.915018512217e-3 -3.175760227239e-2 -6.110869790658e-2 1.194465266114e-2 7.668836099323e-2 4.249288512953e-2 8.610457942829e-4 1.177175838235e-2 -2.944458336028e-2 -2.463930440839e-3 7.169037288397e-2 -3.877942457536e-2 
-3.052889929900e-3 -6.855066274468e-2 5.404669446877e-2 -2.560881993556e-2 3.666340261329e-2 6.791330901963e-2 -1.599093535545e-2 8.524546167593e-2 -2.573210426111e-2 -1.791285720280e-2 3.182245518857e-2 -2.183535868926e-2 -5.011970832023e-3 1.491052393097e-2 1.214573975306e-2 -5.960185409942e-3 2.892484903167e-2 -3.839347689383e-3 1.451198050594e-2 1.801903033187e-2 4.206549090236e-2 2.187659968768e-2 -9.697848293592e-2 8.003704172441e-2 7.841789793389e-3 2.159188924821e-2 -1.044078599066e-3 -1.820531680769e-2 -1.114530303326e-1 5.741368238150e-2 1.935212723759e-2 -5.023615792691e-2 5.290493534441e-2 -3.854151548612e-3 -4.810379614979e-2 9.775703463229e-3 3.793849115696e-3 1.072590661433e-1 -1.137695462106e-1 -1.429319452610e-2 -5.326013300624e-2 -3.124796134118e-2 3.767455608883e-2 1.426472072941e-1 2.116781395889e-2 2.197556162223e-2 -5.615916668349e-2 -3.246184596775e-3 6.031305406674e-3 1.040720981558e-3 3.677449789048e-2 1.842542396672e-2 -5.901599517140e-2 -6.199006793509e-2 -3.817501646850e-2 
4.242959649826e-3 4.920609009422e-2 -2.861611193063e-2 -4.699348500599e-2 -9.799101535362e-2 5.283908236106e-2 -5.842338690194e-3 -2.015100115020e-2 1.430584101975e-2 1.324972272836e-2 6.434999063623e-2 2.908056764703e-2 -4.096470544231e-4 -9.136965721402e-2 -3.539092233403e-3 -6.331843458255e-2 -7.707320580259e-3 -2.710205179266e-2 -7.443276959581e-3 -1.562193773937e-2 1.248564757282e-2 -2.207075587215e-2 1.901969693869e-1 2.155306126224e-2 -1.466081656310e-2 -5.932176026052e-2 6.802274573521e-2 2.846634081612e-2 -1.615436948960e-2 1.864862891324e-2 5.653703560307e-2 -4.569555279666e-2 -2.274262865470e-2 -3.454361697027e-2 3.579695559170e-2 -4.081687565074e-2 5.762672204813e-2 1.717353448825e-2 1.951737199871e-2 2.501144153730e-2 -4.029426782174e-2 -3.243824825230e-2 -4.334156062380e-2 7.580635915231e-2 6.172190102753e-2 7.861203070528e-2 6.495409501257e-2 -3.056852848807e-2 -1.233139777763e-1 -6.407547764085e-2 3.038362478102e-2 2.194012990568e-2 -3.731215937032e-3 -2.386547055274e-3 4.566411832217e-2 
-1.204422856837e-2 -8.577153823921e-3 3.279764243992e-2 -6.772022456765e-2 -5.658173432809e-3 -5.133207295582e-2 -3.840308896264e-3 -4.646241237810e-2 1.091800491509e-1 -2.847985562153e-2 -1.409808248564e-2 -1.947649151212e-1 4.702483684859e-2 1.796373559447e-3 6.929106584656e-2 7.366526940307e-2 1.041967680277e-2 3.406133637597e-2 -9.691050716476e-2 -1.653639188524e-4 -3.864783926003e-2 1.871626806618e-2 -8.052541064282e-4 4.519014809217e-2 -1.069567147561e-3 -5.752754435120e-3 -2.940727288058e-2 1.203909695783e-1 2.472138511570e-3 9.014314785982e-2 9.005324385197e-2 4.829976518887e-2 -1.934985046818e-2 -1.785060299344e-2 -1.284095815854e-3 7.716967732597e-2 9.294905408088e-2 -1.310152961468e-2 -1.322031162463e-1 2.568683618007e-3 -1.274487066369e-2 1.104538469245e-1 8.253122875670e-2 7.261014004849e-3 -1.272658212702e-1 -9.465174011538e-2 -1.422766013837e-2 1.095583105567e-1 5.813149789023e-2 -7.360874741685e-3 -3.399357849288e-2 1.616814741176e-2 5.489556553584e-2 -7.007305052177e-2 -5.591142178943e-2 
2.790472513577e-2 3.745252153308e-2 -7.391590214321e-2 -6.965389297039e-3 -2.414723142619e-2 9.783746057624e-2 -1.370563874659e-2 1.697365253976e-2 5.161431277055e-2 -7.163156456359e-3 1.322970360209e-1 -5.809229010133e-2 2.044278462496e-2 -1.480994731898e-3 6.659265104709e-2 -7.491693083811e-3 -8.755653547625e-2 3.853449297655e-3 -2.395457115226e-3 1.369538434481e-1 -6.956603622330e-2 5.513245181898e-4 -1.798482416127e-2 -4.191265623844e-2 2.768944054156e-3 -1.344715073548e-1 8.067938533098e-3 1.836373858568e-2 -3.366326425829e-2 -8.172787196789e-2 -3.919242769069e-3 6.262233539489e-3 -1.365091971471e-2 2.404337666138e-2 -2.701094449123e-2 -7.140834193127e-2 -5.856145286058e-3 2.238160944912e-2 5.726561761371e-3 1.419966908533e-2 2.434119080692e-2 5.274426609535e-3 -2.311555368210e-2 -8.467330179992e-2 7.440242760887e-2 1.141351557167e-2 -3.340723213397e-2 -8.194216199331e-2 -2.284656181640e-2 -1.411477149463e-2 -2.472299653984e-2 -2.456455039656e-2 1.351728481824e-2 1.393173769952e-2 -2.008671707497e-2 
-2.434067692713e-2 8.668179672948e-2 -1.833009457886e-3 -2.694009273241e-2 -7.134085536055e-3 -1.997419597636e-2 6.138243677720e-2 -8.234072734271e-3 -1.996757077599e-3 -3.424727988530e-2 -5.705290231002e-3 -1.485786099625e-2 6.127997412026e-2 -3.557287212646e-2 -1.734798554650e-3 -5.905416825550e-2 -2.837594407491e-2 3.920042908889e-2 5.684185296934e-2 -3.867465231891e-2 -8.738311299236e-4 -3.444539359926e-2 -4.052932368646e-2 1.240607708541e-3 1.215195952585e-2 1.302755785333e-2 1.622245803323e-2 3.857349365793e-2 -2.740278513860e-2 3.742153952035e-4 2.535717941296e-2 -2.342795211942e-2 1.088249420940e-2 -1.600376047123e-2 6.258336761757e-2 -1.533907014745e-4 -4.456950379557e-2 1.815269243496e-2 -1.177984531694e-2 -3.703605327791e-2 -9.680699145249e-3 5.515989884490e-4 -3.512523482566e-3 -7.255327259126e-2 6.471120629696e-3 9.725984075797e-2 3.429745153280e-2 6.308693113839e-3 -1.498064886657e-2 1.970383605469e-3 -2.152503330333e-2 -3.555574661571e-2 2.586389354023e-2 -9.064193313402e-3 -2.851370133239e-2 
-7.034279071003e-2 -2.047339859121e-2 2.152100703752e-3 -3.701833333546e-2 1.140999380147e-2 6.072089247067e-2 3.934882009332e-2 9.347133724810e-3 2.547209563254e-2 6.205989405010e-2 -1.757381278174e-3 2.260841760409e-2 -1.248081899733e-1 9.742238058818e-3 -5.567290493618e-2 1.340985326988e-1 -2.295158670587e-2 2.409452806365e-3 -4.993594382852e-2 -1.462694442001e-3 -5.792228322618e-2 7.773851062676e-2 6.946705468263e-3 -2.285924982009e-2 -7.947959047647e-2 -2.406127223227e-2 9.451727039338e-3 2.178700258761e-2 -1.164087837032e-2 -1.005388533649e-4 8.498131464264e-2 -2.141791822835e-2 9.596049664246e-2 -6.410190549369e-2 -2.055449955032e-3 6.149293338804e-2 -7.028021872712e-2 -9.820105865625e-3 2.857719993181e-2 7.886988339607e-2 2.760992706327e-2 -4.396080793296e-2 7.117568579286e-2 -8.701234774510e-3 5.082188073885e-2 -6.103157142294e-2 -9.647840942727e-3 -4.692000847071e-2 6.848338364909e-2 2.531442792725e-2 9.792888296904e-2 -5.800236309976e-2 7.634265487327e-3 -8.916046943445e-2 -4.878688513533e-2 
-3.233441807866e-2 -1.988646781234e-2 3.799278744881e-2 -2.808056045330e-2 -4.228608359858e-2 3.066716265127e-2 5.534308758873e-3 2.628071913492e-3 -8.812764086017e-2 -1.862981157490e-2 3.655535969667e-2 -1.175631512589e-2 1.440946600869e-3 -1.412370026549e-2 2.994531042703e-2 -3.994464908439e-3 6.161889988473e-2 -2.761299616956e-2 -1.874713410165e-2 -1.334392787448e-1 -4.712997126541e-2 8.877190646233e-5 6.304503104656e-2 3.155623779522e-2 -3.485077112654e-3 5.518936226986e-3 3.045377889114e-2 -3.122219634106e-3 -3.811113414189e-2 -5.991071370127e-2 4.408732088177e-2 5.203423286029e-2 4.174596968764e-2 -1.671680716825e-2 -4.492256321184e-2 -2.604412255475e-2 -1.300323665822e-2 9.832733636970e-2 3.628322821701e-2 5.107416570167e-3 -4.141640447609e-2 -6.439395297403e-3 3.321932410248e-2 3.819662872007e-2 -4.039276058518e-3 1.207811573336e-2 3.222433125946e-2 2.074588548045e-2 7.572385241474e-3 -2.999892461452e-2 -2.133744369075e-2 1.394218628067e-2 1.959400690395e-2 4.420435990075e-2 1.583064865248e-2 
-1.724061097589e-2 3.288952099323e-2 -7.542654405132e-3 8.207796405425e-3 -1.604409972604e-2 5.249754199229e-3 2.874880631271e-2 1.235672618287e-2 3.960239811239e-2 2.417392366749e-3 -2.244666085330e-2 3.954095546025e-2 -2.574975126306e-2 -1.929627820073e-2 -4.451707034938e-2 1.892252516380e-3 7.740417932001e-3 -8.226975593368e-2 -2.107807872748e-2 -3.473765759602e-3 -1.102016130231e-2 -3.833248563563e-2 4.065134915155e-3 -8.221084952577e-2 7.982632405151e-3 1.044003465881e-2 4.503231844026e-2 -1.480724376344e-2 1.116574905989e-2 -4.721191675171e-2 -1.251678648663e-2 -4.120179181875e-2 5.204847875684e-2 -1.611834953619e-2 -3.363706772979e-3 2.248257493285e-2 -7.086961670406e-4 1.198874689085e-2 2.199021529370e-4 1.527686713725e-2 1.640004737943e-2 -7.216432991520e-2 1.919479595537e-2 -9.978953687892e-3 -3.850644062476e-2 7.767548523026e-3 -1.885271642738e-2 1.592142934001e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.088729513822e-2 1.197330967628e-1 -3.769902163886e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.947649151212e-1</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.739476650888e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.947649151212e-1</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015854398484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957447415453e-1 5.085019414734e-1 4.671426484670e-1 7.491751022197e-1 4.556943455617e-1 4.976227563058e-1 1.906360608899e-1 4.877112830464e-1 4.876392069030e-2 3.104797072223e-2 7.087073045061e-3 3.127629171879e-2 4.545026279894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022573924786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030557368029e-1 5.034652433757e-1 4.687894453280e-1 7.637399090431e-1 4.590232768932e-1 4.717252216588e-1 1.833105099309e-1 5.069728221397e-1 4.619238798116e-2 2.657947007800e-2 5.757896902150e-3 3.504959766259e-2 4.891240699031e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.987699852507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911210725535e-1 5.853784084266e-1 3.927093188946e-1 5.816247011835e-1 4.022547944457e-1 5.347999672699e-1 3.037805209048e-1 5.082395435085e-1 4.947237194170e-2 6.419666752992e-2 6.126818247059e-2 5.647266471737e-2 5.638163866056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033511810817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158755213471e-1 4.987610658544e-1 4.705922591816e-1 7.513468360059e-1 4.922392935607e-1 4.929891431849e-1 1.960610706630e-1 4.564536274310e-1 4.793235918789e-2 2.821967965461e-2 1.251781704526e-2 2.596070396484e-2 4.456243373567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013029655144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951541254928e-1 5.086296615088e-1 4.566958937440e-1 7.550891777284e-1 4.584670581310e-1 5.003003439730e-1 1.910660299662e-1 4.871052915325e-1 4.751719686128e-2 3.015024070837e-2 6.941655920772e-3 2.952761511969e-2 4.638536445749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998537893702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008327872624e-1 5.803143901993e-1 4.061911841941e-1 5.925143222089e-1 3.977889966489e-1 4.848507553327e-1 2.947719527870e-1 5.557754786942e-1 5.626833557411e-2 5.532452857900e-2 6.105086303619e-2 6.319771925121e-2 4.965657993422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985232903352e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974161771703e-1 5.831376558887e-1 3.973474618132e-1 5.848474168501e-1 3.884817701138e-1 4.977303858506e-1 2.892768254999e-1 5.639207912913e-1 5.368201234215e-2 5.050214905686e-2 6.435851965002e-2 6.429483920695e-2 5.023689861769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017075129752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.914072583536e-1 5.098625648583e-1 4.582699625263e-1 7.578069486047e-1 4.590855219995e-1 4.957872887739e-1 1.929111264022e-1 4.880369142644e-1 4.748399197932e-2 3.136550047997e-2 7.158711854993e-3 3.089846654795e-2 4.700087310715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989142708674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810369220879e-1 5.173348709327e-1 4.575656811397e-1 7.509380502571e-1 4.329176254217e-1 4.949754715173e-1 1.811278760714e-1 5.109946396797e-1 4.696444773908e-2 3.041359367410e-2 3.927641861451e-3 3.427777671482e-2 4.666811157696e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998619037782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764035191574e-1 5.201139875892e-1 4.446494800679e-1 7.537018581914e-1 4.530552894260e-1 5.021676776912e-1 1.791704518339e-1 5.017100766701e-1 4.650796182321e-2 3.493147194046e-2 3.439374326302e-3 3.422907395730e-2 4.853881510771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009502702464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953170577540e-1 5.097192359395e-1 4.279517953684e-1 7.488430125263e-1 4.725953028729e-1 5.159156600007e-1 1.877578835348e-1 4.855240126575e-1 4.660942506879e-2 3.476137027226e-2 6.378714690504e-3 2.902543277665e-2 4.910379900195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.972513402898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919555705397e-1 5.845356331866e-1 4.093453977810e-1 5.691567879723e-1 3.807777820248e-1 5.382261794507e-1 2.983506154861e-1 5.229629453966e-1 4.951530799302e-2 5.626009576863e-2 6.773838615054e-2 5.323229981902e-2 5.045640132934e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018907737867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985973774047e-1 5.060476757580e-1 4.626718443716e-1 7.687403078745e-1 4.518340060964e-1 4.979824912948e-1 1.799786002017e-1 4.915687416835e-1 4.812098250483e-2 3.165327561123e-2 4.451124574499e-3 3.039754953423e-2 4.686376095692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020639647107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014624682288e-1 5.046588448070e-1 4.680473865489e-1 7.599361262940e-1 4.624267776367e-1 4.725168730484e-1 1.837122624081e-1 5.059400120164e-1 4.537912678563e-2 2.697116686916e-2 5.359190054490e-3 3.561460277633e-2 4.861480963277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997134209280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924910935182e-1 5.826473582589e-1 3.964063388516e-1 5.921001636005e-1 4.108686710306e-1 5.307963189265e-1 3.051643482109e-1 4.975467417697e-1 5.023735424470e-2 6.359093299127e-2 6.003559822234e-2 5.797107487794e-2 5.727821477675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032735650144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.152210643122e-1 4.984360929093e-1 4.679050168472e-1 7.525070072973e-1 4.797713908437e-1 4.951861325992e-1 1.992304044672e-1 4.641682419470e-1 4.761492788033e-2 2.953882689640e-2 1.151670856753e-2 2.556649199065e-2 4.607334358596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013139559356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947667189391e-1 5.098608924712e-1 4.527321636009e-1 7.546644571645e-1 4.679126736393e-1 5.064627658035e-1 1.858586082736e-1 4.797605572719e-1 4.735346072825e-2 3.281713927414e-2 5.907481495846e-3 2.864731447152e-2 4.639532622214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993629595738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971449349181e-1 5.827917472442e-1 3.908643856536e-1 6.002482311879e-1 3.964359860901e-1 4.956654286421e-1 2.923658229741e-1 5.532860584280e-1 5.808041529852e-2 5.834517178952e-2 5.711045644683e-2 6.102688935233e-2 5.026406771304e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980807211548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.959008604718e-1 5.844106042096e-1 4.066662664940e-1 5.665006951981e-1 3.913467607517e-1 4.985368158221e-1 2.966252949262e-1 5.597848883157e-1 5.145607560215e-2 4.714639476751e-2 6.880420237010e-2 6.480774064714e-2 4.882061197156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013034862932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.907294905329e-1 5.111661333687e-1 4.627910063260e-1 7.481701352683e-1 4.668476614173e-1 4.963287799139e-1 1.973994478510e-1 4.781558905920e-1 4.767724491042e-2 3.040321226434e-2 8.370878211640e-3 2.930161052938e-2 4.569337174657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997461729206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790129406171e-1 5.183589079499e-1 4.484334178743e-1 7.602624460631e-1 4.451198616900e-1 5.058395040143e-1 1.748999444913e-1 5.015540729994e-1 4.793928184144e-2 3.255940669102e-2 2.221083284642e-3 3.448315797436e-2 4.677770371515e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999786922238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826864795805e-1 5.164569447537e-1 4.445853126299e-1 7.562669183505e-1 4.493122949487e-1 5.002931354872e-1 1.782372494600e-1 5.062560486586e-1 4.557608313450e-2 3.343001292097e-2 2.948431542471e-3 3.484454811077e-2 4.889346265992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994717994237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785729511300e-1 5.194886625985e-1 4.383234969856e-1 7.479866567739e-1 4.462815046245e-1 5.058472391929e-1 1.809108787048e-1 5.094129637599e-1 4.563495745545e-2 3.340669583196e-2 2.965812227068e-3 3.566898715209e-2 5.021718780087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015487179261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950347747604e-1 5.095993839778e-1 4.520062066307e-1 7.520730091610e-1 4.886034304927e-1 5.031500154303e-1 1.904035320840e-1 4.645947951027e-1 4.657935246767e-2 3.223584846130e-2 8.444129650310e-3 2.650368077055e-2 4.625902027165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011305253218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979903914018e-1 5.079263383705e-1 4.520342707943e-1 7.378853309211e-1 4.736154364126e-1 5.012082926626e-1 1.962947522010e-1 4.818303415279e-1 4.645742790849e-2 3.410093181748e-2 7.649342796871e-3 2.711574168124e-2 4.719665472232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024365614652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996607476764e-1 5.048426978457e-1 4.658954977909e-1 7.708713472153e-1 4.555763234388e-1 4.781930413735e-1 1.811872162007e-1 5.059398338169e-1 4.648141927237e-2 2.652866454791e-2 5.585635746856e-3 3.461754872811e-2 4.898564099889e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986753251493e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929151352602e-1 5.873583857731e-1 3.871453942463e-1 5.590817166887e-1 4.270544410427e-1 5.430186919833e-1 3.018839329657e-1 5.058914036320e-1 4.698836669811e-2 6.417183400638e-2 6.875711797309e-2 4.984199466518e-2 5.264483655853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974640803095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.880516887190e-1 5.892708748963e-1 4.020436726368e-1 5.935086510071e-1 3.646619632533e-1 5.413478661700e-1 2.858484270318e-1 5.301593791313e-1 5.241511117076e-2 5.390923922957e-2 5.439811353691e-2 6.603181789047e-2 5.299399842165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982369843905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989296794138e-1 5.802456311441e-1 4.052731279577e-1 5.841632353061e-1 4.001886947346e-1 5.330966898867e-1 2.960805358440e-1 5.071943158632e-1 4.993380382094e-2 5.699682356513e-2 6.455210213814e-2 5.423160496522e-2 5.148359926549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991959375726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.957575557963e-1 5.807579110363e-1 3.989847501856e-1 5.888495469647e-1 4.077288231727e-1 5.305914294238e-1 3.014835669523e-1 5.029449737448e-1 5.028131340167e-2 6.445806123458e-2 6.061843749805e-2 5.469995338943e-2 5.480305292550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032837976467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.175294162592e-1 4.962695263010e-1 4.648967494872e-1 7.800620790454e-1 4.639484536753e-1 4.753749656449e-1 1.739065890868e-1 5.009972201855e-1 4.695365405576e-2 2.668759690778e-2 6.053681457426e-3 3.191728242524e-2 4.824076193501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000270341077e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765863643268e-1 5.173325621052e-1 4.487413322165e-1 7.538623104621e-1 4.464229978334e-1 4.962983507797e-1 1.834824795665e-1 5.086523289343e-1 4.632975682393e-2 3.378367316293e-2 2.777012673304e-3 3.783768872031e-2 4.816348347182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994427392590e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791942785942e-1 5.175558922158e-1 4.571498380355e-1 7.459897385076e-1 4.376853882455e-1 4.940667512941e-1 1.860566376370e-1 5.105350364457e-1 4.691621778249e-2 3.194036312868e-2 4.456607936018e-3 3.598056332773e-2 4.690007943957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011800414096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939687834430e-1 5.094490594161e-1 4.402870632697e-1 7.564113225735e-1 4.715687023055e-1 5.153233718959e-1 1.842678999223e-1 4.771318264342e-1 4.957391708832e-2 3.500734802820e-2 5.374710688806e-3 2.767870929069e-2 4.575769973977e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009658094000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976676823109e-1 5.079949893034e-1 4.415947666799e-1 7.597855403203e-1 4.626686220709e-1 5.152032620060e-1 1.796509437571e-1 4.827758059410e-1 4.981986989527e-2 3.361756556349e-2 4.773302895547e-3 2.856496501064e-2 4.554077824553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973649431038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.901805585646e-1 5.867150177285e-1 4.046664985526e-1 5.728180689210e-1 3.843740930454e-1 5.363328764532e-1 2.975212662391e-1 5.232970103643e-1 5.062361153345e-2 5.648608294608e-2 6.492668561613e-2 5.505556490476e-2 5.065209616926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995769552209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808351619278e-1 5.158620350346e-1 4.616306691729e-1 7.498676331083e-1 4.467594584984e-1 4.918252724832e-1 1.887172849257e-1 4.950432830255e-1 4.802005021452e-2 3.397801042880e-2 5.216958059751e-3 3.272748826306e-2 4.528624706631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997746014090e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838403101934e-1 5.147611150794e-1 4.511781472837e-1 7.585062976825e-1 4.554534414477e-1 4.916915790051e-1 1.813936424750e-1 4.982760019727e-1 4.629742439285e-2 3.138180830435e-2 4.684786126572e-3 3.361575197464e-2 4.666570815226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000439528674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799719227277e-1 5.177734841278e-1 4.494055589752e-1 7.598837714403e-1 4.585107985813e-1 4.974168212785e-1 1.762226232124e-1 4.964980345326e-1 4.625506717045e-2 3.403973645819e-2 2.764193749247e-3 3.381703772496e-2 4.788047869506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996140875535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829151019399e-1 5.167886304338e-1 4.545886547860e-1 7.631046491713e-1 4.449272131598e-1 4.968092902533e-1 1.722260083144e-1 5.007907279077e-1 4.769549662431e-2 3.509094624089e-2 1.910247343158e-3 3.272275824203e-2 4.657115111861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001017985011e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841857148976e-1 5.140664455082e-1 4.534906433130e-1 7.650967148814e-1 4.481213194670e-1 4.907562948377e-1 1.764968162003e-1 5.041741725208e-1 4.578056559110e-2 3.392500282382e-2 3.596569044127e-3 3.362996308720e-2 4.769776283865e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997730888200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873438434470e-1 5.137473339005e-1 4.501558939697e-1 7.643564735863e-1 4.530209108870e-1 5.041709753681e-1 1.686811332749e-1 4.926323655766e-1 4.846103820193e-2 3.502079504418e-2 2.862614450342e-3 3.219203143397e-2 4.508547905948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001109720748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.875007503724e-1 5.132164501311e-1 4.491879801233e-1 7.707382451473e-1 4.552244755076e-1 5.036280612438e-1 1.683607194964e-1 4.903874346914e-1 4.832518475048e-2 3.537360486965e-2 2.159785933401e-3 3.172517040361e-2 4.528185807787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991781967075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804518442806e-1 5.168786362105e-1 4.513314022531e-1 7.465857678667e-1 4.463258691703e-1 5.019527979963e-1 1.883733691781e-1 4.947707273707e-1 4.873969529128e-2 3.545968536000e-2 3.681455996236e-3 3.167255692525e-2 4.555815917615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013938332372e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923997999937e-1 5.097766351119e-1 4.846669906920e-1 7.409943637995e-1 4.410865530127e-1 4.604180212413e-1 2.003947727113e-1 5.221383744251e-1 4.532599624260e-2 2.448864029901e-2 8.453342606609e-3 3.588669551610e-2 4.790814672004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999864961675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782833410744e-1 5.180916245051e-1 4.461138204480e-1 7.605816105606e-1 4.459213369564e-1 5.017511649780e-1 1.757152405938e-1 5.068203167729e-1 4.723594619165e-2 3.336229110881e-2 2.246990749140e-3 3.606842296106e-2 4.767285477524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993087912804e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804278702558e-1 5.186652460772e-1 4.472433022134e-1 7.463782369459e-1 4.475698640875e-1 4.996012509569e-1 1.831693036432e-1 5.056939186813e-1 4.706429955497e-2 3.286930189450e-2 4.085518350553e-3 3.292779092505e-2 4.739200921752e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014541756981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998941196687e-1 5.052641008977e-1 4.974838471881e-1 7.355222506319e-1 4.479553060746e-1 4.488412899090e-1 2.041061772153e-1 5.144304814543e-1 4.484525236550e-2 2.414674370491e-2 1.000263090872e-2 3.505730455799e-2 4.699225240399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994652964994e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758356241463e-1 5.190817533655e-1 4.496754072949e-1 7.415917111043e-1 4.422388622574e-1 5.040964088342e-1 1.927132436351e-1 5.023242130515e-1 4.845221764588e-2 3.515688854995e-2 4.824263532054e-3 3.281575594194e-2 4.584661563523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991105528165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769793443724e-1 5.212820606588e-1 4.412365036554e-1 7.502828998842e-1 4.429846594861e-1 5.047041632668e-1 1.775288270482e-1 5.112270551056e-1 4.760409454002e-2 3.274328315850e-2 2.677683804932e-3 3.378818050677e-2 4.806677267731e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998793936907e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749807949237e-1 5.204819822138e-1 4.497784525078e-1 7.505896805024e-1 4.391660074822e-1 5.001704445174e-1 1.803538386236e-1 5.139681616389e-1 4.731851293652e-2 3.237554770733e-2 2.737720552886e-3 3.871701280345e-2 4.815578049688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024042813564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.062076805819e-1 5.003748639946e-1 4.852948082593e-1 7.660931110207e-1 4.519770262094e-1 4.590701037258e-1 1.849408824447e-1 5.081434432660e-1 4.541248143772e-2 2.537618650413e-2 8.137657820554e-3 3.560992301076e-2 4.740464528795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995792592266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788455804869e-1 5.183358866314e-1 4.491465893997e-1 7.582020500603e-1 4.457833880080e-1 4.997920955706e-1 1.787159194323e-1 5.037340601571e-1 4.681460500178e-2 3.394150377556e-2 2.501557682841e-3 3.255333150136e-2 4.742602455794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996243163786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824485745202e-1 5.166584838838e-1 4.484682002887e-1 7.599286415742e-1 4.496792743397e-1 5.014730578676e-1 1.762099022376e-1 4.990697266182e-1 4.773753465753e-2 3.360118398194e-2 3.120960570513e-3 3.140235423833e-2 4.644526900764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003077643928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838497523784e-1 5.151719077771e-1 4.555152087130e-1 7.517120976735e-1 4.474309057863e-1 4.981121429365e-1 1.800272787429e-1 5.029550409437e-1 4.822995989009e-2 3.290647643882e-2 3.777625772033e-3 3.694684887643e-2 4.644239799890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021966057798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.040736219688e-1 5.029840099911e-1 4.951589318633e-1 7.514613896101e-1 4.541399500068e-1 4.509438025602e-1 1.943247951763e-1 5.086048248303e-1 4.468429253288e-2 2.391943594517e-2 9.161367475674e-3 3.534351064770e-2 4.716612519003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995125050848e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823194223432e-1 5.162033085339e-1 4.526532075967e-1 7.536871052971e-1 4.453135131957e-1 5.011945002433e-1 1.802604220784e-1 4.991225456257e-1 4.810566368571e-2 3.461976005958e-2 3.567654203240e-3 3.193785652558e-2 4.614009146003e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996109265614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834487656499e-1 5.167112985477e-1 4.505996874764e-1 7.641774959961e-1 4.532942334941e-1 4.972366519570e-1 1.700597274556e-1 4.991654825342e-1 4.676516633392e-2 3.274227950764e-2 2.207939184721e-3 3.233718440486e-2 4.736335307196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992635867584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790503347569e-1 5.187844537364e-1 4.510472074904e-1 7.515664655033e-1 4.487275965598e-1 4.953282101310e-1 1.811891245771e-1 5.029146939272e-1 4.736771980366e-2 3.223296072641e-2 3.982272444312e-3 3.378917253068e-2 4.665565539681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995818439951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809770838828e-1 5.164484019030e-1 4.656344145096e-1 7.459422734196e-1 4.465770898098e-1 4.864012462319e-1 1.916531024046e-1 4.959914414230e-1 4.782298023039e-2 3.385755408568e-2 6.113151877530e-3 3.324132050754e-2 4.515837966538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011826217043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938345877503e-1 5.087681610399e-1 4.792073031197e-1 7.502248720759e-1 4.500373742114e-1 4.626837905972e-1 1.934145402081e-1 5.129707951086e-1 4.504886687406e-2 2.558358457764e-2 8.060540222280e-3 3.421586662219e-2 4.777593463545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995940485117e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813687357492e-1 5.170521386091e-1 4.472579850789e-1 7.497094950855e-1 4.528908527570e-1 5.042427143561e-1 1.815859778180e-1 4.969080093817e-1 4.766062524240e-2 3.423641178519e-2 3.982308555162e-3 3.305352429220e-2 4.599170640639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997666834673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818983780420e-1 5.169745963631e-1 4.484744914131e-1 7.692218218052e-1 4.511848143736e-1 5.026204922010e-1 1.688919998826e-1 4.964223858287e-1 4.842105120061e-2 3.364094284331e-2 1.972906798149e-3 3.175820285127e-2 4.618475107079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001491589110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764270581392e-1 5.196250608621e-1 4.535419468186e-1 7.564304105881e-1 4.489208168309e-1 4.924714306411e-1 1.824542914587e-1 5.042187619563e-1 4.616034791501e-2 3.559616438536e-2 3.514555401831e-3 3.415022300284e-2 4.798052110958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003719145237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.843914314798e-1 5.146828888591e-1 4.534735755386e-1 7.568348872426e-1 4.544078054836e-1 4.919974568709e-1 1.796331124046e-1 5.015476857541e-1 4.620182934511e-2 3.277632402132e-2 3.939140144829e-3 3.636075609835e-2 4.747225199464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994509315145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785735841381e-1 5.182840414436e-1 4.457134395039e-1 7.516641789318e-1 4.387867507912e-1 5.060274749357e-1 1.809092959284e-1 5.072948986335e-1 4.819387690475e-2 3.395627761765e-2 2.997293310985e-3 3.550673778788e-2 4.660146521754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017314983431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970479017594e-1 5.076985209239e-1 4.398952666900e-1 7.621669370837e-1 4.709477200404e-1 5.119117735108e-1 1.841554635949e-1 4.812428623182e-1 4.830125587912e-2 3.411473921124e-2 5.320333350711e-3 2.715519667518e-2 4.735701239380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986410484283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889602083508e-1 5.871475414160e-1 3.881097827007e-1 5.842947342220e-1 3.877531470358e-1 5.496994116767e-1 2.950726057216e-1 5.213899172512e-1 5.202842886531e-2 5.975950229612e-2 6.117581297526e-2 5.729919519277e-2 5.372019657897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018351842124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942147464010e-1 5.087012628354e-1 4.889586839000e-1 7.438401865110e-1 4.494406733846e-1 4.574508424182e-1 1.993347845473e-1 5.119957997606e-1 4.510734296567e-2 2.415218908647e-2 8.942602013457e-3 3.874893290877e-2 4.746379539184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013980852425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888263549955e-1 5.138464852141e-1 4.689876789632e-1 7.661655391424e-1 4.357688115812e-1 4.767016168717e-1 1.722576492002e-1 5.258657710488e-1 4.706403471206e-2 2.613823772037e-2 3.915107415552e-3 3.879480489722e-2 4.964876066268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978383562612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948931469705e-1 5.861867893245e-1 3.770129279217e-1 5.809070688192e-1 3.954555801341e-1 5.507383462490e-1 2.916324073545e-1 5.214540879055e-1 5.014128447016e-2 6.126492206863e-2 6.376288656288e-2 5.147036917488e-2 5.346374565689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016427306682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949081615437e-1 5.081391736428e-1 4.455791288926e-1 7.572502561948e-1 4.796292607099e-1 5.063569791358e-1 1.904712263167e-1 4.736019594371e-1 4.679721016841e-2 3.391770371338e-2 6.815005121761e-3 2.609442758095e-2 4.686681422414e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012320443476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930014434622e-1 5.089473273329e-1 4.624819477627e-1 7.599228450492e-1 4.610201975861e-1 4.960502050025e-1 1.877363722559e-1 4.820262738235e-1 4.825551461691e-2 3.098312567622e-2 7.737344828276e-3 2.863754341274e-2 4.552030266680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995000075654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791627289686e-1 5.185518199634e-1 4.403201243368e-1 7.524228497118e-1 4.541860918409e-1 5.034804393823e-1 1.772312596477e-1 5.046179013519e-1 4.599899407955e-2 3.311279873832e-2 2.922568990284e-3 3.398929542509e-2 4.900320321703e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995853223029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794216651080e-1 5.176817899324e-1 4.409529746445e-1 7.523861800598e-1 4.600951516778e-1 5.029245110393e-1 1.804698187621e-1 4.984654215720e-1 4.551563088146e-2 3.337863657735e-2 4.063341764188e-3 3.225620134762e-2 4.824189966274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014561245841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.004046906908e-1 5.070363215983e-1 4.611325922622e-1 7.503948589794e-1 4.625098087224e-1 5.087662205021e-1 1.854884747276e-1 4.764551852248e-1 4.966902456767e-2 3.520030933035e-2 5.764426922618e-3 2.705115873723e-2 4.468817357538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039614144462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118953742194e-1 5.034329796436e-1 4.800849187740e-1 7.608848910515e-1 4.987471943959e-1 4.874502424800e-1 1.870210193980e-1 4.497866956237e-1 4.807606895247e-2 2.898469675253e-2 1.303173221243e-2 2.450446646988e-2 4.571386448908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973988142572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974429522925e-1 5.872438299209e-1 4.198901153000e-1 5.490378195155e-1 3.963809541570e-1 5.049674262047e-1 2.889454922624e-1 5.548171213063e-1 4.968684341057e-2 4.258351644766e-2 7.140841979589e-2 6.392911291204e-2 4.765453904617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997416562129e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969229754830e-1 5.831740562993e-1 3.767297298780e-1 6.088419685285e-1 4.052803187371e-1 5.107525824311e-1 2.886575170286e-1 5.412090372240e-1 6.115914580122e-2 6.635315618933e-2 5.044449988377e-2 5.782650811745e-2 5.006506652728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023840299947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014667004959e-1 5.057066737271e-1 4.606589470489e-1 7.614659914345e-1 4.539094395988e-1 5.057630096751e-1 1.772554969872e-1 4.929018373408e-1 4.928889728721e-2 3.452579585434e-2 3.179562750383e-3 3.014359306408e-2 4.757435468289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993177539342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018987069957e-1 5.794511183946e-1 4.108073819352e-1 5.937797842515e-1 3.763172736121e-1 5.305438728420e-1 2.983099478746e-1 5.224084955122e-1 5.261008890696e-2 5.470638462521e-2 5.868751238118e-2 6.027473138505e-2 5.338224062574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981761946094e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.916176409533e-1 5.860058687962e-1 3.821182567812e-1 5.572252670253e-1 4.254145082329e-1 5.424349783203e-1 3.064254600304e-1 5.054795990096e-1 4.673477826475e-2 6.517957332765e-2 6.803413487166e-2 5.097736709829e-2 5.411451338284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020034731639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003705790981e-1 5.051645101080e-1 4.620203960441e-1 7.697692394422e-1 4.530751621958e-1 4.798766974884e-1 1.771531654024e-1 5.099204837716e-1 4.636340673986e-2 2.714151001976e-2 4.660373485255e-3 3.534106704347e-2 4.917814079948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994959851268e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799191506098e-1 5.167672888561e-1 4.573974863018e-1 7.553909668720e-1 4.417268558140e-1 4.943037637018e-1 1.791971362857e-1 5.057456419769e-1 4.743983223292e-2 3.068904505989e-2 3.420904526298e-3 3.645717615926e-2 4.650460287143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978684711662e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.898899792132e-1 5.892879694253e-1 3.934676661412e-1 5.534090020272e-1 4.197639711543e-1 5.440820733046e-1 2.956996369729e-1 5.148272138155e-1 4.692253502933e-2 5.960391933624e-2 7.008002191202e-2 4.974905559173e-2 5.190166773834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997641468813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011965395680e-1 5.795427949687e-1 3.927155638027e-1 6.062098805545e-1 3.946462032091e-1 5.365717405406e-1 2.905952405651e-1 5.140576897220e-1 5.218089981247e-2 5.956760323254e-2 5.469311108172e-2 5.895355984924e-2 5.671064190643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019089193161e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012692076150e-1 5.037585666515e-1 4.862131717819e-1 7.586353615171e-1 4.515711848139e-1 4.569277260348e-1 1.874960196257e-1 5.125295920427e-1 4.545676778704e-2 2.549046006943e-2 6.750892432658e-3 3.509263262938e-2 4.789761015986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995551539392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.854838120734e-1 5.153086661294e-1 4.524834250565e-1 7.534562657421e-1 4.498293387217e-1 4.946186784885e-1 1.784289152327e-1 5.033224507550e-1 4.660479315328e-2 3.169247240381e-2 3.712701596345e-3 3.359145892179e-2 4.701856111741e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974943392068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869416430297e-1 5.910530558866e-1 4.066067518825e-1 5.565509901249e-1 3.933877747126e-1 5.367164217401e-1 2.990235510678e-1 5.264322909616e-1 4.824526779752e-2 5.701770011682e-2 6.847429296888e-2 5.369162307411e-2 5.080202870532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026999786014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042253356289e-1 5.070214593856e-1 4.324172908491e-1 7.745243403487e-1 5.063009521702e-1 5.205067632151e-1 1.713499458430e-1 4.510275841800e-1 4.902314463400e-2 3.225051907813e-2 8.889820685407e-3 2.304184871736e-2 4.642078127878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995750875930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794244716656e-1 5.171716008049e-1 4.563729221887e-1 7.478035978536e-1 4.406662604059e-1 5.057732203613e-1 1.841592517853e-1 4.980956343613e-1 4.980323162673e-2 3.601329718379e-2 2.929964788567e-3 3.226018737992e-2 4.527723552440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989420334942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796932263136e-1 5.180274209197e-1 4.486350815145e-1 7.535867573118e-1 4.438897619886e-1 5.027552468782e-1 1.760278133660e-1 5.039379390246e-1 4.753353195212e-2 3.295718425903e-2 2.977276318122e-3 3.304820579185e-2 4.635088930433e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035921689431e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.194231567169e-1 4.962749052873e-1 4.792271800350e-1 7.475326483971e-1 4.863424189317e-1 4.827150199621e-1 2.033702648685e-1 4.617928408011e-1 4.760994382194e-2 2.580640164637e-2 1.383373250802e-2 2.754711675451e-2 4.444605970012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984637948483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.834222197316e-1 5.881174644222e-1 3.879697148684e-1 5.866503914014e-1 3.972132937284e-1 5.373173987635e-1 3.022933675560e-1 5.135499520348e-1 5.053217133833e-2 6.307917342025e-2 5.796323278574e-2 5.879125410764e-2 5.773831432437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021826781333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.042105744100e-1 5.035514518928e-1 4.707632098805e-1 7.635315942803e-1 4.589855964162e-1 4.711389579477e-1 1.819484081519e-1 5.056366209841e-1 4.597193751355e-2 2.694037270327e-2 5.301033280787e-3 3.509117943251e-2 4.875584443962e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017355184354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986083381466e-1 5.054760947827e-1 4.669662659176e-1 7.546366806057e-1 4.469930309479e-1 4.926955076630e-1 1.927334455628e-1 4.971090481857e-1 4.789997800145e-2 3.063366865500e-2 6.195758469028e-3 3.143791664313e-2 4.596945077286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011265516726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918270956276e-1 5.096487459063e-1 4.607989923414e-1 7.510986860804e-1 4.504218011292e-1 4.935294554512e-1 1.972701969220e-1 4.932694396784e-1 4.779022732632e-2 3.063650051885e-2 7.837783301688e-3 3.109200107415e-2 4.604459136863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992376435729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.982400360712e-1 5.798712018212e-1 4.070109426442e-1 5.781548943977e-1 3.986789463564e-1 4.741047845978e-1 3.036493823558e-1 5.650370976112e-1 5.277956139019e-2 4.808047247338e-2 6.868843237759e-2 6.690967953520e-2 5.117100409732e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994909116682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.050161740665e-1 5.770571916114e-1 3.941385740003e-1 6.053946833943e-1 4.064962689423e-1 4.754883243875e-1 2.934835038580e-1 5.532868016094e-1 5.638632599952e-2 5.512505453063e-2 5.937049827278e-2 6.256730977757e-2 5.109840623152e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008970778775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931299375137e-1 5.091555562808e-1 4.585248104521e-1 7.521368366882e-1 4.485246361282e-1 4.978473056573e-1 1.941188007394e-1 4.916917737255e-1 4.826256708545e-2 3.266821119417e-2 6.299904506941e-3 3.082077077443e-2 4.578966802920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014023484086e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887903710974e-1 5.132986253393e-1 4.691418013963e-1 7.543420626834e-1 4.451712565306e-1 4.772618184994e-1 1.849623659282e-1 5.190437725622e-1 4.595688872099e-2 2.586142853228e-2 5.656625367543e-3 3.570464190639e-2 4.883182552158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998545847576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.752579746221e-1 5.206181732939e-1 4.322796214337e-1 7.543765171866e-1 4.482096856860e-1 5.117897190607e-1 1.809206117225e-1 5.071964144288e-1 4.723557140552e-2 3.403286836438e-2 2.955839894415e-3 3.505960974081e-2 4.861324073702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994485246121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764794122455e-1 5.199929270497e-1 4.473268178307e-1 7.515549055047e-1 4.434884191581e-1 4.995823794758e-1 1.814823067824e-1 5.076775905924e-1 4.654145441150e-2 3.370722586461e-2 3.678218553249e-3 3.456059878300e-2 4.841298986912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017793741156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.975321221736e-1 5.066840438414e-1 4.671323270561e-1 7.626802797730e-1 4.481413423769e-1 4.781630433059e-1 1.825269618069e-1 5.133883099132e-1 4.607040394642e-2 2.653547688777e-2 5.505210083569e-3 3.485050523475e-2 4.858371475684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994236909284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774905830467e-1 5.196849969862e-1 4.463037807030e-1 7.535519058896e-1 4.438909817968e-1 5.069487522142e-1 1.774114790039e-1 5.041171897482e-1 4.820478109402e-2 3.407375350609e-2 2.417921885920e-3 3.333746752945e-2 4.680331588014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993252107778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761486335952e-1 5.197532580604e-1 4.453339049918e-1 7.516149524809e-1 4.394476675448e-1 5.039135828837e-1 1.799061501709e-1 5.121108966249e-1 4.753505941740e-2 3.338238366281e-2 2.738770924568e-3 3.387650993102e-2 4.749033748985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998464270652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782534180284e-1 5.180335994242e-1 4.489283567547e-1 7.613188088274e-1 4.462520607768e-1 5.012583587579e-1 1.755244445716e-1 5.043443102312e-1 4.697509094856e-2 3.317660820830e-2 2.363413350529e-3 3.467815490573e-2 4.735764586635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996720080057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818826828291e-1 5.168506178731e-1 4.454741297999e-1 7.618031876516e-1 4.427311650403e-1 5.058369622809e-1 1.709970844304e-1 5.078275027445e-1 4.676129486829e-2 3.270508844844e-2 1.732532607818e-3 3.425278497843e-2 4.786504650426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020219892781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997552124186e-1 5.053887488997e-1 4.672252726025e-1 7.591561004805e-1 4.615194885803e-1 5.010058418605e-1 1.832792963030e-1 4.790023971145e-1 4.949697940230e-2 3.509275292456e-2 5.979770457558e-3 2.812755535640e-2 4.519047638091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993642609019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766868587016e-1 5.186658344215e-1 4.365260028801e-1 7.509778265029e-1 4.571857489747e-1 5.121822988038e-1 1.825292849127e-1 4.943614101408e-1 4.707869966956e-2 3.599834499072e-2 3.466566859775e-3 3.086740064818e-2 4.711633151264e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017792421401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.986003668504e-1 5.059778312680e-1 4.529649391885e-1 7.501093596739e-1 4.841343750242e-1 5.075145842922e-1 1.918972518381e-1 4.653405330214e-1 4.765747646761e-2 3.323466949661e-2 7.312332981540e-3 2.732736006402e-2 4.572134123500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995275953707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018607440773e-1 5.801715079393e-1 3.867787833471e-1 6.079883557978e-1 3.957246209954e-1 5.101922150934e-1 2.921858311093e-1 5.393286715334e-1 6.063203345986e-2 6.544212085263e-2 5.175821288410e-2 5.291627042158e-2 5.029658619601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014672954895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960770903414e-1 5.093795495665e-1 4.616683795876e-1 7.544679271300e-1 4.612214372823e-1 5.018809046523e-1 1.836163706337e-1 4.844454500314e-1 4.798460781696e-2 3.368006229982e-2 6.011984899009e-3 2.756926889553e-2 4.666992175826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983983783687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918136430962e-1 5.847282308820e-1 4.052349501405e-1 5.795357408531e-1 3.961245223358e-1 5.051916714256e-1 2.909627575768e-1 5.503066395494e-1 5.476899796425e-2 5.455494419538e-2 6.164853365338e-2 6.175122693712e-2 4.736192507730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994703090462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.041049281897e-1 5.792146658034e-1 4.115810914203e-1 5.909526173727e-1 3.926709528211e-1 5.055655855821e-1 2.903088555156e-1 5.415951678074e-1 5.538469198117e-2 5.645548328479e-2 6.127679941100e-2 5.786206312029e-2 4.773018815278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018933680564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003540829410e-1 5.041842320693e-1 4.602799725375e-1 7.532021276365e-1 4.845626630278e-1 4.987943962687e-1 1.921609142831e-1 4.649581116638e-1 4.719721820402e-2 3.140662993727e-2 8.213905802119e-3 2.806791567441e-2 4.555151051788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993547320818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828573712452e-1 5.164869499481e-1 4.490075041725e-1 7.571515904610e-1 4.436691191763e-1 5.018656715794e-1 1.743998982828e-1 5.074301222496e-1 4.719873578213e-2 3.131341713184e-2 2.644095987372e-3 3.234581582500e-2 4.717702897676e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993850208650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812911154576e-1 5.169342032567e-1 4.389424492460e-1 7.542148998446e-1 4.520124408950e-1 5.050951610147e-1 1.791792864654e-1 5.029348720492e-1 4.596217290590e-2 3.272477284127e-2 3.103515787264e-3 3.300477171328e-2 4.845054717338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994592544914e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819888736192e-1 5.176131302024e-1 4.426072947517e-1 7.540816578559e-1 4.535062007689e-1 5.016556489017e-1 1.761477323013e-1 5.033456576816e-1 4.572383299046e-2 3.291010541430e-2 2.970241288471e-3 3.312758294059e-2 4.891458619757e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994616198027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792252542378e-1 5.179851739698e-1 4.487562668809e-1 7.545787937580e-1 4.438004820433e-1 5.060986587353e-1 1.771922396978e-1 5.025912676141e-1 4.815599993473e-2 3.368876466213e-2 2.672024095278e-3 3.333545349888e-2 4.653581889908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994182827319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841462916180e-1 5.156101623544e-1 4.497783493868e-1 7.612232100849e-1 4.455063277799e-1 4.975184523108e-1 1.723098572683e-1 5.070453324642e-1 4.647200948222e-2 3.189223221648e-2 2.339508414943e-3 3.264295968674e-2 4.769813425162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995392922267e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816879420796e-1 5.170063626168e-1 4.445453605026e-1 7.592577474492e-1 4.488579205468e-1 5.073032143038e-1 1.725749826501e-1 5.031259552590e-1 4.750469614633e-2 3.231980937595e-2 1.873368163291e-3 3.215010801633e-2 4.718545515730e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994908036617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806932663813e-1 5.168513928274e-1 4.484809175003e-1 7.578146485597e-1 4.463259655497e-1 5.030898689417e-1 1.763613853212e-1 5.019054328344e-1 4.774528076228e-2 3.295730521501e-2 2.329354536203e-3 3.365417449105e-2 4.669904369680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018324338766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990818092426e-1 5.074477093231e-1 4.761633266779e-1 7.598940981515e-1 4.497854039802e-1 4.685969544346e-1 1.806732156926e-1 5.148468106170e-1 4.551207633158e-2 2.550476696265e-2 4.979549780218e-3 3.661788489116e-2 4.922073268086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997417527336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775196418217e-1 5.189158253898e-1 4.459505089225e-1 7.539506490760e-1 4.483502596587e-1 5.059996774936e-1 1.789600507193e-1 5.031366296605e-1 4.808805303388e-2 3.342575538309e-2 2.681753050111e-3 3.384895289970e-2 4.658977022728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995725731984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808155762438e-1 5.170098575751e-1 4.496841135141e-1 7.587537645132e-1 4.430490327440e-1 5.030401255514e-1 1.754074292657e-1 5.039558192232e-1 4.807606028242e-2 3.388129226289e-2 2.332313587468e-3 3.309182379507e-2 4.662852342530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019890993223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978840694989e-1 5.075944808466e-1 4.484928027119e-1 7.621327094578e-1 4.806910272634e-1 5.042830505767e-1 1.812968456670e-1 4.758541828772e-1 4.764203563165e-2 3.371935593948e-2 5.334676731743e-3 2.783623336671e-2 4.712952265339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992727886351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980398352678e-1 5.840024175747e-1 3.924486790162e-1 5.852299306391e-1 4.075458913395e-1 5.385445978555e-1 2.908699346643e-1 5.128397503410e-1 4.917722608220e-2 6.207664494264e-2 6.111195235285e-2 5.658947374355e-2 5.425155253117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997053369219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767970808038e-1 5.187540129811e-1 4.498304578102e-1 7.584410882898e-1 4.436650464079e-1 4.990483130940e-1 1.795920425597e-1 5.050537507131e-1 4.744324879417e-2 3.377128253746e-2 2.463437160914e-3 3.511874500765e-2 4.707486305918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008137069930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884042281466e-1 5.137311336440e-1 4.662872211147e-1 7.579791296147e-1 4.412119524740e-1 4.749820341920e-1 1.809106898447e-1 5.228454032431e-1 4.605977672753e-2 2.595331550984e-2 5.157823703893e-3 3.527468789648e-2 4.933967381820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973516109251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.917861624114e-1 5.886521655874e-1 3.908557469822e-1 5.810072611337e-1 3.857862255059e-1 5.491142281050e-1 2.810108680577e-1 5.274907827118e-1 5.035133295971e-2 5.713735985919e-2 6.077896869444e-2 5.739224960937e-2 5.215275763277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036625885217e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.138686234194e-1 4.989321904545e-1 4.716909137456e-1 7.738826312716e-1 4.716502208888e-1 4.736241137434e-1 1.775261892245e-1 4.952521968784e-1 4.638929451394e-2 2.712552271419e-2 8.444750953139e-3 2.955001825891e-2 4.868921915079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020245746310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965391658734e-1 5.083522884189e-1 4.466418746342e-1 7.706209295861e-1 4.670848921424e-1 5.014624786482e-1 1.730142980722e-1 4.911075426306e-1 4.736170904588e-2 3.625082635994e-2 4.378525832885e-3 2.953135835822e-2 4.789985670671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006191112810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836040193382e-1 5.135707049146e-1 4.443606973330e-1 7.745600323686e-1 4.533562066659e-1 5.000942345445e-1 1.710037510341e-1 4.998094705162e-1 4.661862481172e-2 3.436595834508e-2 1.588542506382e-3 3.561393328279e-2 4.764493714916e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000008906534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794317490435e-1 5.165716618736e-1 4.481291521941e-1 7.535944086933e-1 4.537360963700e-1 4.982138177206e-1 1.818699963265e-1 5.004782145032e-1 4.660170639676e-2 3.509166926439e-2 2.714130693151e-3 3.597694479401e-2 4.759935866067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993116383097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780211013120e-1 5.192527576192e-1 4.462736901792e-1 7.519133505875e-1 4.437891752085e-1 5.083665012050e-1 1.789794007612e-1 5.009243819426e-1 4.906766084682e-2 3.380717843867e-2 2.428145560497e-3 3.414272906214e-2 4.615031037343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984763639973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.905380003466e-1 5.864541101769e-1 3.869311658301e-1 5.846530651212e-1 3.974457515201e-1 5.460719386485e-1 2.914159105452e-1 5.190326392067e-1 4.979246916781e-2 6.193240339961e-2 6.139925221496e-2 5.478015882174e-2 5.431677497315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980589988067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.936433614150e-1 5.858469401959e-1 3.937553980908e-1 5.839881014926e-1 3.888874627783e-1 5.444234638267e-1 2.885891140230e-1 5.215770543062e-1 5.079382045918e-2 5.792819122445e-2 6.195964570658e-2 5.700563209244e-2 5.219180245636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013868523165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933768155451e-1 5.106260905152e-1 4.745867137094e-1 7.582728709920e-1 4.466550564343e-1 4.678073731694e-1 1.832106670416e-1 5.182870088909e-1 4.592400481412e-2 2.542892080200e-2 5.813483998970e-3 3.516174976847e-2 4.871776748336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996933604121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797415792905e-1 5.176162591139e-1 4.474283678611e-1 7.558880729833e-1 4.477418078718e-1 5.034983547402e-1 1.780014891575e-1 5.031507453152e-1 4.779350497009e-2 3.314052070627e-2 2.453561488107e-3 3.374238022260e-2 4.673696040051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997469460964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792575054309e-1 5.186544652035e-1 4.415007737333e-1 7.571394551923e-1 4.445669567865e-1 5.078086789784e-1 1.759919230280e-1 5.086750624940e-1 4.719393352561e-2 3.292652520683e-2 2.011288500537e-3 3.336001748088e-2 4.838287540355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011596444972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922196655485e-1 5.105754305031e-1 4.428633425260e-1 7.535789498338e-1 4.754658114799e-1 5.110772672136e-1 1.849218240914e-1 4.798178834198e-1 4.768656938862e-2 3.331532345298e-2 5.779585980513e-3 2.748445622910e-2 4.681033530470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994724315581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792373322574e-1 5.182514543426e-1 4.494493964204e-1 7.543442262944e-1 4.398247501573e-1 5.073236910612e-1 1.767655732392e-1 5.050178173216e-1 4.848349083257e-2 3.354793916439e-2 2.525389133792e-3 3.342667670445e-2 4.652657865186e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994336127052e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841030463780e-1 5.167017964459e-1 4.422759416541e-1 7.518649433906e-1 4.570631094770e-1 5.009141232889e-1 1.786211144481e-1 4.997994828489e-1 4.541321788904e-2 3.285869027275e-2 3.565160393934e-3 3.256191909236e-2 4.859358147228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975888816271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.949423383113e-1 5.866684283927e-1 4.297193200549e-1 5.499503456279e-1 3.859804423701e-1 4.973485120699e-1 2.945069722109e-1 5.598400918461e-1 5.012267525989e-2 4.362989221303e-2 7.211183297573e-2 6.435764642336e-2 4.671031851495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017847735584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923261303691e-1 5.128947582139e-1 4.673821488660e-1 7.586260028794e-1 4.708449579439e-1 4.950368818706e-1 1.812485234710e-1 4.782083190476e-1 4.751024467827e-2 3.222429660408e-2 7.002657471221e-3 2.767969351863e-2 4.686312064968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998555429252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774735940823e-1 5.194955362872e-1 4.470596475291e-1 7.576305190327e-1 4.448273692940e-1 5.042652237436e-1 1.767578297824e-1 5.068396230789e-1 4.769595686932e-2 3.394439674037e-2 2.395919942306e-3 3.263593026414e-2 4.753388260616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001717881679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833714755333e-1 5.146110666966e-1 4.559658887722e-1 7.605125075811e-1 4.431130214209e-1 4.967819013816e-1 1.808741531662e-1 5.024089183132e-1 4.745700143836e-2 3.363878266164e-2 3.673377358252e-3 3.317857886516e-2 4.613120849087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995140539149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788571825858e-1 5.176980668427e-1 4.434687086047e-1 7.539593402441e-1 4.543570560660e-1 5.045422455546e-1 1.803043885572e-1 4.966685365253e-1 4.723481580321e-2 3.509696790146e-2 3.264461690632e-3 3.279325730916e-2 4.689551146392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020227397459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955506374633e-1 5.074984635562e-1 4.626824163921e-1 7.710049159143e-1 4.512716216368e-1 5.037583018722e-1 1.766887563012e-1 4.884304283353e-1 4.977826444088e-2 3.363060972729e-2 5.206729428637e-3 2.893413143986e-2 4.579212095122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002478200179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831962252332e-1 5.158330906708e-1 4.537258424588e-1 7.639553430008e-1 4.420861120451e-1 5.063483091522e-1 1.712897724495e-1 5.002306714784e-1 4.956044997358e-2 3.670323709828e-2 1.699847203150e-3 3.245300492850e-2 4.539629448699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997268242099e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770819913466e-1 5.189043659571e-1 4.504814994321e-1 7.553013202661e-1 4.487392783340e-1 4.974343852425e-1 1.785831831053e-1 5.055506149231e-1 4.656021986789e-2 3.468778310770e-2 3.272532391670e-3 3.302664934544e-2 4.764441877992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016405977021e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927813730739e-1 5.102354218692e-1 4.454540567106e-1 7.586997798579e-1 4.786075601784e-1 5.088271937326e-1 1.825391878134e-1 4.776002689724e-1 4.786713501949e-2 3.400195041567e-2 5.727665409616e-3 2.699798608018e-2 4.706639788809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999359074393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821135946925e-1 5.167280780903e-1 4.457205960244e-1 7.647821404861e-1 4.509870451317e-1 5.008873057811e-1 1.726156078014e-1 5.021321335612e-1 4.675420742612e-2 3.346883423327e-2 1.824900643367e-3 3.337008610362e-2 4.797454441798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998035748188e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836727065292e-1 5.149493626709e-1 4.438650117971e-1 7.647404570959e-1 4.523227779944e-1 5.020664486370e-1 1.726847891920e-1 5.016023067563e-1 4.662742808797e-2 3.290819868134e-2 2.325958225249e-3 3.292779577626e-2 4.734250674473e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997746254311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813430692690e-1 5.167084573757e-1 4.477933254952e-1 7.540452246624e-1 4.434209751778e-1 5.021625158575e-1 1.803249143332e-1 5.082351058490e-1 4.732926137525e-2 3.147575123805e-2 3.118124748965e-3 3.462040363651e-2 4.716912529177e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988568242319e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946148213634e-1 5.850367982482e-1 3.961405616291e-1 5.946398486003e-1 3.855160456671e-1 5.406315652039e-1 2.872021455013e-1 5.222211306139e-1 5.119555373795e-2 5.929151159903e-2 5.828617768659e-2 5.965605116128e-2 5.413603130691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974413790929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930367402129e-1 5.869823942257e-1 3.791217554949e-1 5.793948166180e-1 3.990796553195e-1 5.525174035219e-1 2.841977151246e-1 5.231636151078e-1 4.872911480886e-2 6.076369034641e-2 6.352274858113e-2 5.122318398642e-2 5.268095758133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014102918219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911394067537e-1 5.107085399079e-1 4.612209422613e-1 7.670920618417e-1 4.481915904498e-1 4.809705277264e-1 1.766467601388e-1 5.170756070044e-1 4.644097167572e-2 2.647170513300e-2 4.190128615353e-3 3.447915137314e-2 4.947552533773e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996562033407e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768780286215e-1 5.189970030154e-1 4.521856864943e-1 7.523206610060e-1 4.420023842571e-1 4.980202166553e-1 1.807639521445e-1 5.086839512692e-1 4.732918202853e-2 3.467999161499e-2 2.938103842402e-3 3.472604430240e-2 4.703682815496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022457041986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001426768559e-1 5.063353189543e-1 4.663475004983e-1 7.648337523946e-1 4.570815763992e-1 4.760444764012e-1 1.772048834919e-1 5.110279197875e-1 4.609092511847e-2 2.626379370660e-2 4.090847625950e-3 3.709433977347e-2 4.989903097872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016529230548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970425328751e-1 5.084118145090e-1 4.443972741919e-1 7.647576896080e-1 4.697550921881e-1 5.092733337330e-1 1.768063185242e-1 4.838514607148e-1 4.872698217095e-2 3.341906286315e-2 3.781644775038e-3 2.918681102102e-2 4.711921337355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997090288792e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796688145389e-1 5.173049971308e-1 4.505585759499e-1 7.620135694153e-1 4.404322260339e-1 5.037594804271e-1 1.758764032191e-1 5.038621920020e-1 4.837127596474e-2 3.414804477068e-2 2.229888816525e-3 3.282459887730e-2 4.604022164576e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997829630548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781505408746e-1 5.183496700848e-1 4.428105960297e-1 7.631248759821e-1 4.482228422028e-1 5.036067855266e-1 1.723770343889e-1 5.071542946419e-1 4.687907473325e-2 3.471862681516e-2 1.694700869088e-3 3.266256997524e-2 4.807801842441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983123979273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.852948116542e-1 5.878848268334e-1 3.958517993521e-1 5.850348235604e-1 3.849368486405e-1 5.395182494104e-1 2.969582125979e-1 5.227597738276e-1 5.142015645106e-2 6.034912764174e-2 5.989440172200e-2 5.921041723664e-2 5.401053034491e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014024776317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964249340056e-1 5.081099994052e-1 4.526195985976e-1 7.537278013730e-1 4.682835237771e-1 5.011226765073e-1 1.847487476442e-1 4.863845643763e-1 4.744260665183e-2 3.282559239368e-2 5.494917613803e-3 2.933314621370e-2 4.750666775734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992753660517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.772879357518e-1 5.194861679681e-1 4.447912039173e-1 7.545676140719e-1 4.448125946987e-1 5.058584549621e-1 1.780473186191e-1 5.048657327129e-1 4.789911296468e-2 3.316624108037e-2 2.548354506020e-3 3.269507561112e-2 4.672785365299e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993261885157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765063043683e-1 5.190541670580e-1 4.496608827272e-1 7.533353502283e-1 4.356916731994e-1 5.028314074335e-1 1.805867652828e-1 5.121486616444e-1 4.797843184646e-2 3.261720528847e-2 2.677323386429e-3 3.330663203321e-2 4.686708066097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017457882676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972652532683e-1 5.075784622742e-1 4.456972516467e-1 7.563938755574e-1 4.786638006330e-1 5.075600265197e-1 1.852102553237e-1 4.777272385677e-1 4.744918313642e-2 3.358272416547e-2 6.366201488365e-3 2.692206437062e-2 4.704154572502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976371611386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.879998594124e-1 5.880460938962e-1 3.821962578324e-1 5.729981368858e-1 4.022787646632e-1 5.497065880444e-1 2.939283850226e-1 5.195853770279e-1 4.891135415405e-2 6.092472502074e-2 6.517718157599e-2 5.258901155529e-2 5.202987629513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014705754527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919541271952e-1 5.110349102146e-1 4.642480940717e-1 7.586235770150e-1 4.472214619980e-1 4.811790355978e-1 1.800770929308e-1 5.182453922917e-1 4.630445200952e-2 2.631663854213e-2 4.990175122906e-3 3.554431301187e-2 4.896648452547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997208369472e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781021527809e-1 5.188853944544e-1 4.420769855261e-1 7.546271064581e-1 4.418491824786e-1 5.078040876411e-1 1.806198785424e-1 5.066393605066e-1 4.817330372258e-2 3.317862124486e-2 3.010136462771e-3 3.498135145710e-2 4.726080819622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994010399709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789985247861e-1 5.183930440154e-1 4.436697747499e-1 7.589735258346e-1 4.491475964891e-1 5.072330277861e-1 1.731066901440e-1 5.031659104398e-1 4.738124503965e-2 3.234950489248e-2 2.041566338628e-3 3.238574841029e-2 4.716424078271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999949957033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814390004383e-1 5.167470307892e-1 4.495773268345e-1 7.550875408097e-1 4.478537016579e-1 4.997436159599e-1 1.806849918624e-1 5.051554563847e-1 4.668527165856e-2 3.235114235646e-2 3.327250371697e-3 3.353014619122e-2 4.776748171805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998899174506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823093130642e-1 5.158391694981e-1 4.540214376472e-1 7.545231321323e-1 4.439515711946e-1 4.950985470196e-1 1.808098193220e-1 5.069045477585e-1 4.714797156123e-2 3.210531865020e-2 3.960729363045e-3 3.518832798825e-2 4.703928930728e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017635390766e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987960321157e-1 5.060747945570e-1 4.883901113878e-1 7.437438011285e-1 4.505521363407e-1 4.556482892607e-1 1.967213871668e-1 5.162624738630e-1 4.479980221740e-2 2.441885542353e-2 8.362167901431e-3 3.614465686305e-2 4.772088254089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992211091857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800593733324e-1 5.180539170131e-1 4.406086832340e-1 7.512319146371e-1 4.492836321913e-1 5.034213316894e-1 1.782780435650e-1 5.064224646012e-1 4.593377706824e-2 3.269098773235e-2 2.633286918232e-3 3.448166456617e-2 4.911201530843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995176441310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810991822633e-1 5.173003448241e-1 4.495938190078e-1 7.596082679474e-1 4.429867199347e-1 5.027268670209e-1 1.730183791305e-1 5.070291725343e-1 4.758213408113e-2 3.178522613262e-2 2.297865490691e-3 3.311145899677e-2 4.703700394551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997668872253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832873042713e-1 5.149852701905e-1 4.547976864801e-1 7.549196922634e-1 4.476189632785e-1 4.962237080484e-1 1.812551951577e-1 5.012525912972e-1 4.735954350369e-2 3.129371944543e-2 4.185982537320e-3 3.430323066622e-2 4.618598511305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996840509329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833780009281e-1 5.156802721569e-1 4.491764933341e-1 7.540742906253e-1 4.481135223072e-1 4.985715005871e-1 1.808146868596e-1 5.051033416237e-1 4.664441856025e-2 3.065699446749e-2 4.214025739658e-3 3.328603357411e-2 4.712692856579e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001707351092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221260934267e0 3.969215936844e-1 1.182210677351e0 1.139333152258e0 1.872783031130e0 1.374944922026e-1 7.488029725739e-2 -7.088517307829e-2 5.359587646043e-3 1.665212242813e-2 1.248376992588e-2 9.561528865802e-3 3.651337153486e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993796778034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217151859725e0 3.989967817791e-1 1.698481374106e0 1.128837295691e0 1.353405135433e0 -1.557935012355e-2 7.470206981835e-2 9.033697744512e-2 4.041993807331e-3 1.118410634305e-2 1.263305890778e-2 1.476882402558e-2 4.836651075962e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985418585963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205112680165e0 4.065284892747e-1 1.700333015794e0 1.126088362127e0 1.344688612319e0 -1.406895947285e-2 7.545365180507e-2 9.375962193338e-2 3.865539077715e-3 1.138232301158e-2 1.272065112169e-2 1.498660532725e-2 4.567993479112e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992751993843e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206528041387e0 4.052677312909e-1 1.163509798483e0 1.139932492953e0 1.875148905520e0 1.454050915508e-1 7.745872032868e-2 -6.862336034587e-2 5.097778159983e-3 1.734452537994e-2 1.249572509525e-2 9.811551495354e-3 3.374992545170e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997030181403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229449795932e0 3.927999403528e-1 1.697400832001e0 1.134994759765e0 1.350799106809e0 -1.589670409542e-2 7.472478233110e-2 8.596656257863e-2 3.902081632986e-3 1.107561220209e-2 1.244156200498e-2 1.469629942221e-2 4.675550467246e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.989081217381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208976951384e0 4.035395171542e-1 1.692202266664e0 1.129003529623e0 1.350248448221e0 -1.184472813214e-2 7.538487803158e-2 9.380825537191e-2 4.137241475351e-3 1.124202729995e-2 1.280481153626e-2 1.479697843542e-2 4.781040316926e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996697702924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229339190207e0 3.930976362568e-1 1.170887708200e0 1.144939759571e0 1.866516280674e0 1.394092517782e-1 7.330424060535e-2 -6.764059944575e-2 5.118902728933e-3 1.612305635646e-2 1.271240078942e-2 9.029289565495e-3 3.860585638067e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992203252399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215794515694e0 4.019596216196e-1 1.659218610760e0 1.125171738759e0 1.392324896846e0 -4.741574605538e-3 7.667585849145e-2 7.781650251339e-2 3.779277590780e-3 1.145925862337e-2 1.254253330797e-2 1.539142959891e-2 4.810583199233e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952139146124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160872142975e0 4.305985814693e-1 1.124898124579e0 1.112454946640e0 1.841912211674e0 1.884739198264e-1 8.737562892856e-2 -4.597363242531e-2 5.354624145125e-3 1.737909130515e-2 1.506017255717e-2 9.551213521351e-3 4.182120929785e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980481503153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.197405839857e0 4.113885060158e-1 1.662501855469e0 1.130702350840e0 1.359269304462e0 -1.886559636767e-3 7.998663808074e-2 9.222857065139e-2 4.132618172181e-3 1.146630499455e-2 1.262310002616e-2 1.556660281370e-2 5.096371408365e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981661281374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206374478604e0 4.067407287247e-1 1.676177343572e0 1.121225906845e0 1.369421014075e0 -7.311222138306e-3 7.638056689800e-2 8.535921536554e-2 3.841914775537e-3 1.137691358696e-2 1.249699199874e-2 1.503203178695e-2 4.545397280744e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980101484911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.198791711509e0 4.098303532462e-1 1.703911775665e0 1.115572988904e0 1.333005902564e0 -1.119230919704e-2 7.895676544067e-2 1.025991240762e-1 4.188032264963e-3 1.126352349570e-2 1.315672410040e-2 1.505511976282e-2 4.961773080098e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.971603544947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.189710490719e0 4.160544666548e-1 1.672330441553e0 1.119653455877e0 1.349234771327e0 -3.268870243904e-3 7.853600495822e-2 1.008621080262e-1 4.066552254223e-3 1.159238731718e-2 1.306252880699e-2 1.509971069934e-2 4.669496998166e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966708554056e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177943905577e0 4.218445050041e-1 1.676437643305e0 1.115313190903e0 1.339391963237e0 -8.122300813453e-4 7.991076597060e-2 1.077029740622e-1 4.047770811857e-3 1.151227240912e-2 1.358143658286e-2 1.512118422208e-2 4.713172051890e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001663519109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232479822255e0 3.914904746732e-1 1.692148318926e0 1.149459452654e0 1.356378239935e0 -1.670584961580e-2 7.059312440011e-2 7.961187179423e-2 3.884508915187e-3 1.098859505966e-2 1.216288089967e-2 1.442069628717e-2 4.751382925377e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.973085936810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.190350520222e0 4.141507173287e-1 1.144626753213e0 1.127989562187e0 1.850819862761e0 1.659570168883e-1 8.224767938933e-2 -5.272523110316e-2 5.346299676079e-3 1.702918329090e-2 1.379488131149e-2 9.303507480439e-3 4.195184163806e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981040729628e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203710018236e0 4.070148695694e-1 1.165266993443e0 1.129588895723e0 1.850982489304e0 1.566217426738e-1 7.791566034735e-2 -5.868145030853e-2 5.356206035103e-3 1.656876396971e-2 1.336482347939e-2 9.263894693423e-3 4.067822463313e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964961804417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.173922131186e0 4.237159094451e-1 1.668405061808e0 1.127630585070e0 1.329086683962e0 2.710630417382e-3 8.032467066308e-2 1.097223960934e-1 4.216043591305e-3 1.161358081475e-2 1.368044971410e-2 1.512237323381e-2 4.811288417998e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.251094132729e-3" y3="-8.524259737958e-3" z3="1.754535979317e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191439088240e0" y3="6.991371747860e-1" z3="-1.418389616328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153993169111e0" y3="2.146842428563e0" z3="-3.941368232284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.513726390970e-2" y3="2.896189515892e0" z3="9.870736411855e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514053595281e0" y3="1.384249011484e-3" z3="3.474791763600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267395278024e0" y3="6.808215213239e-1" z3="-2.705903518962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277478268675e0" y3="2.198650504347e0" z3="-2.179628418662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516690444938e0" y3="2.873785013387e0" z3="9.209452283919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951622624486e0" y3="2.274220741679e-2" z3="9.130215310320e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709528128087e0" y3="7.247688722391e-1" z3="-5.637625955657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688411432178e0" y3="2.148278506354e0" z3="-6.340075556124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912667740466e0" y3="2.898215153228e0" z3="-2.405767653240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378319715834e0" y3="-8.259855166633e-3" z3="-2.608810123896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183688047344e0" y3="6.950499551340e-1" z3="-1.398992561846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218767946266e0" y3="2.149996454021e0" z3="-3.681781774096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403793335936e0" y3="2.878544036325e0" z3="5.294619084923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881712793107e0" y3="-1.093500973917e-2" z3="1.624907995250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653059314642e0" y3="6.882344472473e-1" z3="-1.906330307491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662907684365e0" y3="2.193874626790e0" z3="-6.175405641064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867842101014e0" y3="2.858718581935e0" z3="3.936518124839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230704422078e1" y3="-1.288631538516e-3" z3="2.449738754873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106907896402e1" y3="7.073424270812e-1" z3="2.522421532739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106932660829e1" y3="2.146121078923e0" z3="3.626547881728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227891489457e1" y3="2.868912638929e0" z3="3.676419292565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471855437632e1" y3="2.116395228984e-2" z3="-7.038289325994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351795980139e1" y3="7.005925015912e-1" z3="8.894377402342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346956672196e1" y3="2.154673266326e0" z3="-9.309242254487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474126970422e1" y3="2.908806308451e0" z3="-1.833833851440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724146060591e1" y3="-2.470021415286e-2" z3="-3.959667212089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593465893026e1" y3="7.435790086070e-1" z3="-4.468195632432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599287039806e1" y3="2.174421729958e0" z3="-1.903971442552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719276284677e1" y3="2.842198783375e0" z3="-1.116177207381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969235100910e1" y3="2.931104358021e-2" z3="-4.315192515289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627705880e1" y3="7.445113306088e-1" z3="-2.010198928080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842541727695e1" y3="2.122291047112e0" z3="-2.018462118103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965918657178e1" y3="2.887519605858e0" z3="-3.295767991226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.534896232560e-2" y3="4.245419050827e0" z3="2.938779101305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233655298901e0" y3="4.956096427206e0" z3="3.449055627631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228320186164e0" y3="6.380594726522e0" z3="5.327585966895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.177875744952e-3" y3="7.092995066739e0" z3="5.706993397569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494421474618e0" y3="4.274164888179e0" z3="3.293253603176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255264553474e0" y3="4.977521174869e0" z3="4.321675489268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244536801549e0" y3="6.375153304440e0" z3="5.312427614985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476879941062e0" y3="7.111899518813e0" z3="4.070868565386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935725259653e0" y3="4.285828418256e0" z3="1.946548993799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719097013388e0" y3="4.977281805219e0" z3="3.687742129163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728263592766e0" y3="6.400686616962e0" z3="3.423205075522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926656902066e0" y3="7.070011439306e0" z3="1.017151467955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388051714288e0" y3="4.239447262311e0" z3="2.924035602835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150939249709e0" y3="4.961125913757e0" z3="2.725919868988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163370709137e0" y3="6.383185211249e0" z3="2.069474540210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388300834762e0" y3="7.051070749245e0" z3="1.147994775488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846318838206e0" y3="4.259405302673e0" z3="5.665311723823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612750178131e0" y3="4.957805847723e0" z3="4.755047098400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608814577242e0" y3="6.363860460432e0" z3="3.446475473886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849332644436e0" y3="7.053851520870e0" z3="2.897087873996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229754626939e1" y3="4.261771702623e0" z3="5.134453588357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107506871052e1" y3="4.974229481392e0" z3="6.292624779528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105777858215e1" y3="6.394460627009e0" z3="5.042965871741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230518096969e1" y3="7.120347833950e0" z3="4.176941081904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475408022069e1" y3="4.309566284158e0" z3="2.127125875452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354585249704e1" y3="4.986884645990e0" z3="4.409377855612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354329325136e1" y3="6.399090406624e0" z3="4.978055384082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477388420301e1" y3="7.099597686969e0" z3="3.944615156897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722133902740e1" y3="4.272930757512e0" z3="4.197076394422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598620876152e1" y3="4.991300703592e0" z3="1.784665653268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597790203831e1" y3="6.390144494586e0" z3="2.644221901826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719043083692e1" y3="7.134596202051e0" z3="-1.809286203724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967902765964e1" y3="4.274029770947e0" z3="1.219917646212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843784479980e1" y3="4.939332932855e0" z3="1.485250871326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848650427051e1" y3="6.388490740632e0" z3="1.922313736338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969006925564e1" y3="7.107803555841e0" z3="4.016866798663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.320913271918e-2" y3="8.492938273965e0" z3="4.209253069782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221793553605e0" y3="9.224643743959e0" z3="3.987997349920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225096989276e0" y3="1.065842941715e1" z3="2.730176596237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.133257727381e-2" y3="1.138006280377e1" z3="5.567597075484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455924876726e0" y3="8.478205044979e0" z3="2.105612601769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201352578376e0" y3="9.168321924254e0" z3="2.105883444401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215367127952e0" y3="1.063974605669e1" z3="-2.176430921239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489404501246e0" y3="1.135944264880e1" z3="-4.866414428326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897937123191e0" y3="8.451963252273e0" z3="-3.690246970831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629687922199e0" y3="9.201347631298e0" z3="-2.642329874496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685854765473e0" y3="1.065567515191e1" z3="-7.452112310969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915101088042e0" y3="1.134036574355e1" z3="4.427602777824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415149253537e0" y3="8.465351253398e0" z3="-2.486481433993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157037275073e0" y3="9.224749341607e0" z3="-4.349581755764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152334030105e0" y3="1.064802757829e1" z3="-7.460677512191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360889183166e0" y3="1.131888004928e1" z3="9.777992362085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840733890503e0" y3="8.448601257019e0" z3="-1.594695010989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621736107250e0" y3="9.221536144612e0" z3="8.017521904334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612528565177e0" y3="1.059533579600e1" z3="6.172352935733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858028586142e0" y3="1.131498174116e1" z3="9.375638809997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232588494498e1" y3="8.455599669929e0" z3="6.200492006906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111617479590e1" y3="9.189162611597e0" z3="-3.016773801653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108562799596e1" y3="1.064346223039e1" z3="-7.089414040245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228759999492e1" y3="1.134708050807e1" z3="1.100695859597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479836448480e1" y3="8.501336399036e0" z3="1.597800772507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356654365084e1" y3="9.128018123538e0" z3="-2.192365757089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354724649239e1" y3="1.068359067000e1" z3="-2.915507214540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478122541390e1" y3="1.138051269312e1" z3="-4.383550491767e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721763962325e1" y3="8.561419060679e0" z3="2.528558843688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598959077508e1" y3="9.241404401065e0" z3="1.543861041466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599413393668e1" y3="1.066829048194e1" z3="6.495738199367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723038130460e1" y3="1.134456057664e1" z3="1.647582213458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966647523896e1" y3="8.514929756042e0" z3="4.216160039150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072951998e1" y3="9.234392222935e0" z3="3.571636554714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843210613731e1" y3="1.065987060457e1" z3="3.416467436060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967609806510e1" y3="1.136822795743e1" z3="3.223887890973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.281419017232e-3" y3="1.276209236781e1" z3="-1.136771834726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203120936348e0" y3="1.350445614137e1" z3="1.740032422403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226297896187e0" y3="1.491279113085e1" z3="1.149228717805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.228886018765e-2" y3="1.565086177807e1" z3="-2.641495674248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493459171412e0" y3="1.275617111179e1" z3="1.606588674247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251481077483e0" y3="1.345669385373e1" z3="-2.924764106372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272209988627e0" y3="1.493556864504e1" z3="-3.236180106125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485162762296e0" y3="1.563533614028e1" z3="1.065506388824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913734785873e0" y3="1.275329462182e1" z3="2.114706281041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691918814587e0" y3="1.346990358067e1" z3="1.559241427246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682255580891e0" y3="1.490828686991e1" z3="2.188979653074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912968672796e0" y3="1.560586330087e1" z3="3.189116197195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372410333459e0" y3="1.274087197614e1" z3="2.624044100174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147899310805e0" y3="1.345714606377e1" z3="3.006882858160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150686323835e0" y3="1.487623775208e1" z3="3.202400969883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379698449324e0" y3="1.555263903070e1" z3="2.357299712765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848171906114e0" y3="1.272551687668e1" z3="1.907072444904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600620376794e0" y3="1.344423432453e1" z3="2.493094225812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583309243008e0" y3="1.484932174848e1" z3="1.993234287241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808196914223e0" y3="1.558551328482e1" z3="-1.392286338761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229540785752e1" y3="1.274097356356e1" z3="2.199382365682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633750495e1" y3="1.341686680707e1" z3="1.980496512908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109190853742e1" y3="1.484036430843e1" z3="-9.655202142213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233198339968e1" y3="1.557121768587e1" z3="7.296876768050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473315174546e1" y3="1.278151794320e1" z3="1.459043593267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352940801141e1" y3="1.347039168709e1" z3="2.343296774154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411725419e1" y3="1.490682117433e1" z3="2.215779516186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477231863628e1" y3="1.563852810059e1" z3="2.951639629223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726150086937e1" y3="1.278495962734e1" z3="-4.955334945093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597141703180e1" y3="1.353348072932e1" z3="-2.791755472540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599700940683e1" y3="1.494961248776e1" z3="3.147044532110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721838778087e1" y3="1.563181393190e1" z3="3.958543356436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968550656102e1" y3="1.279303562267e1" z3="3.007266064365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847976773218e1" y3="1.351393353671e1" z3="2.751817062744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846189351418e1" y3="1.491051641512e1" z3="3.569154378500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969103819563e1" y3="1.562135385970e1" z3="3.219823606992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.938138141240e-4" y3="1.711150590770e1" z3="-3.296643160065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234711445321e0" y3="1.778316849137e1" z3="3.540493330159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221913406418e0" y3="1.919558634678e1" z3="3.358296239974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711125341795e-2" y3="1.988694470574e1" z3="2.403255158569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471457211957e0" y3="1.703531935651e1" z3="2.859746672989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265888012984e0" y3="1.778256558413e1" z3="2.314695533550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261458296947e0" y3="1.916752684152e1" z3="2.935213470996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502495174603e0" y3="1.987969500507e1" z3="2.721313167000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900864707045e0" y3="1.701003360099e1" z3="3.230920882429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704093083971e0" y3="1.773915712743e1" z3="3.909730849607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715805286276e0" y3="1.916864868130e1" z3="3.269732685428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943533710499e0" y3="1.988471244023e1" z3="2.017086200204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398875010749e0" y3="1.698657676037e1" z3="-7.236438798777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118794540941e0" y3="1.773629158036e1" z3="-1.868486474144e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160447572072e0" y3="1.918172541371e1" z3="1.772208751032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381538319769e0" y3="1.985909621927e1" z3="1.287051321487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846522121935e0" y3="1.703899050085e1" z3="8.257832936312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638654326976e0" y3="1.774009045558e1" z3="1.235521670863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627793164624e0" y3="1.913856199265e1" z3="1.577783884704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858891504642e0" y3="1.984044289571e1" z3="2.097474765428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229585682379e1" y3="1.699715735761e1" z3="-2.133951441743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105790097379e1" y3="1.772706311896e1" z3="5.617500592987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108141835285e1" y3="1.912944610379e1" z3="1.780570547555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231409802695e1" y3="1.985600083342e1" z3="1.771672682684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296590695e1" y3="1.703558591321e1" z3="2.238019930336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357957256280e1" y3="1.775020997878e1" z3="-1.457094929550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354434409378e1" y3="1.918825735174e1" z3="8.203050126458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475471117683e1" y3="1.988372826134e1" z3="2.800358474440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722385560182e1" y3="1.705086288226e1" z3="4.266397137759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599956496683e1" y3="1.775373288596e1" z3="3.006604525037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600295030552e1" y3="1.916748594495e1" z3="9.413116636022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721433009993e1" y3="1.984523206598e1" z3="2.452679356394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968362002915e1" y3="1.706113047246e1" z3="3.971392863125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844981113639e1" y3="1.776896109001e1" z3="4.245657788568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844199303448e1" y3="1.917600159669e1" z3="2.572842772097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966875834615e1" y3="1.989831429549e1" z3="2.039142039448e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339282106739e-1" y3="1.654873927266e1" z3="-1.393883186740e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.686178877895e0" y3="1.732065997348e1" z3="-1.295816124295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299848280687e1" y3="1.736787607734e1" z3="-1.434647341108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352340313700e0" y3="1.418308101054e1" z3="-1.563600995045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042740700166e1" y3="1.515976702436e1" z3="-1.383291279013e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664144610688e1" y3="1.323284167523e1" z3="-1.291647950518e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.138226225074e0" y3="9.747609228746e0" z3="-1.354870075806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904522594552e0" y3="8.809701941155e0" z3="-1.599518479472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356172197875e1" y3="9.859053675576e0" z3="-1.469146692215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099270434744e0" y3="8.695814395498e0" z3="-1.555292041020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044720137942e1" y3="8.680289160884e0" z3="-1.486160061652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789316890115e1" y3="6.802087380078e0" z3="-1.248777428580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775334360300e0" y3="2.645438924875e0" z3="-1.604077432495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.544500229632e0" y3="2.654607896523e0" z3="-1.538225697793e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394081881861e1" y3="2.622136602480e0" z3="-1.396227593189e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277859772303e0" y3="1.464252850967e0" z3="-1.483616254682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777923329628e0" y3="1.519795650783e0" z3="-1.366366302177e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656936078606e1" y3="2.572724724508e-1" z3="-1.652442394886e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0093,-.0085,.0018;-1.1914,.6991,-.1418;-1.154,2.1468,-.3941;.0351,2.8962,.001;2.5141,.0014,.0347;1.2674,.6808,-.2706;1.2775,2.1987,-.218;2.5167,2.8738,.0921;4.9516,.0227,.0091;3.7095,.7248,-.0564;3.6884,2.1483,-.0634;4.9127,2.8982,-.2406;7.3783,-.0083,-.0261;6.1837,.695,-.1399;6.2188,2.15,-.3682;7.4038,2.8785,.0529;9.8817,-.0109,.1625;8.6531,.6882,-.1906;8.6629,2.1939,-.0618;9.8678,2.8587,.3937;12.307,-.0013,.245;11.0691,.7073,.2522;11.0693,2.1461,.3627;12.2789,2.8689,.3676;14.7186,.0212,-.0704;13.518,.7006,.0889;13.4696,2.1547,-.0931;14.7413,2.9088,-.1834;17.2415,-.0247,-.396;15.9347,.7436,-.4468;15.9929,2.1744,-.1904;17.1928,2.8422,-.1116;19.6924,.0293,-.0432;18.4663,.7445,-.201;18.4254,2.1223,-.2018;19.6592,2.8875,-.3296;.0153,4.2454,.2939;-1.2337,4.9561,.3449;-1.2283,6.3806,.5328;.0012,7.093,.5707;2.4944,4.2742,.3293;1.2553,4.9775,.4322;1.2445,6.3752,.5312;2.4769,7.1119,.4071;4.9357,4.2858,.1947;3.7191,4.9773,.3688;3.7283,6.4007,.3423;4.9267,7.07,.1017;7.3881,4.2394,.2924;6.1509,4.9611,.2726;6.1634,6.3832,.2069;7.3883,7.0511,.1148;9.8463,4.2594,.5665;8.6128,4.9578,.4755;8.6088,6.3639,.3446;9.8493,7.0539,.2897;12.2975,4.2618,.5134;11.0751,4.9742,.6293;11.0578,6.3945,.5043;12.3052,7.1203,.4177;14.7541,4.3096,.2127;13.5459,4.9869,.4409;13.5433,6.3991,.4978;14.7739,7.0996,.3945;17.2213,4.2729,.042;15.9862,4.9913,.1785;15.9779,6.3901,.2644;17.1904,7.1346,-.0181;19.679,4.274,.122;18.4378,4.9393,.1485;18.4865,6.3885,.0192;19.6901,7.1078,.4017;-.0232,8.4929,.4209;-1.2218,9.2246,.3988;-1.2251,10.6584,.273;-.0213,11.3801,.0557;2.4559,8.4782,.2106;1.2014,9.1683,.0211;1.2154,10.6397,-.2176;2.4894,11.3594,-.0487;4.8979,8.452,-.369;3.6297,9.2013,-.2642;3.6859,10.6557,-.0745;4.9151,11.3404,.0443;7.4151,8.4654,-.2486;6.157,9.2247,-.435;6.1523,10.648,-.0746;7.3609,11.3189,.0978;9.8407,8.4486,-.1595;8.6217,9.2215,.008;8.6125,10.5953,.0617;9.858,11.315,.0938;12.3259,8.4556,.062;11.1162,9.1892,-.3017;11.0856,10.6435,-.0709;12.2876,11.3471,.011;14.7984,8.5013,.1598;13.5665,9.128,-.2192;13.5472,10.6836,-.2916;14.7812,11.3805,-.0044;17.2176,8.5614,.2529;15.9896,9.2414,.1544;15.9941,10.6683,.065;17.2304,11.3446,.1648;19.6665,8.5149,.4216;18.4307,9.2344,.3572;18.4321,10.6599,.3416;19.6761,11.3682,.3224;-.0083,12.7621,-.0114;-1.2031,13.5045,.174;-1.2263,14.9128,.1149;-.0223,15.6509,-.2641;2.4935,12.7562,.0161;1.2515,13.4567,-.2925;1.2722,14.9356,-.3236;2.4852,15.6353,.1066;4.9137,12.7533,.2115;3.6919,13.4699,.1559;3.6823,14.9083,.2189;4.913,15.6059,.3189;7.3724,12.7409,.2624;6.1479,13.4571,.3007;6.1507,14.8762,.3202;7.3797,15.5526,.2357;9.8482,12.7255,.1907;8.6006,13.4442,.2493;8.5833,14.8493,.1993;9.8082,15.5855,-.1392;12.2954,12.741,.2199;11.0663,13.4169,.198;11.0919,14.8404,-.0966;12.332,15.5712,.073;14.7332,12.7815,.1459;13.5294,13.4704,.2343;13.5241,14.9068,.2216;14.7723,15.6385,.2952;17.2615,12.785,-.0496;15.9714,13.5335,-.0279;15.997,14.9496,.3147;17.2184,15.6318,.3959;19.6855,12.793,.3007;18.4798,13.5139,.2752;18.4619,14.9105,.3569;19.691,15.6214,.322;-.0009,17.1115,-.033;-1.2347,17.7832,.354;-1.2219,19.1956,.3358;.0171,19.8869,.2403;2.4715,17.0353,.286;1.2659,17.7826,.2315;1.2615,19.1675,.2935;2.5025,19.8797,.2721;4.9009,17.01,.3231;3.7041,17.7392,.391;3.7158,19.1686,.327;4.9435,19.8847,.2017;7.3989,16.9866,-.0724;6.1188,17.7363,-.0019;6.1604,19.1817,.1772;7.3815,19.8591,.1287;9.8465,17.039,.0826;8.6387,17.7401,.1236;8.6278,19.1386,.1578;9.8589,19.8404,.2097;12.2959,16.9972,-.2134;11.0579,17.7271,.0562;11.0814,19.1294,.1781;12.3141,19.856,.1772;14.793,17.0356,.2238;13.5796,17.7502,-.1457;13.5443,19.1883,.082;14.7547,19.8837,.028;17.2239,17.0509,.4266;15.9996,17.7537,.3007;16.003,19.1675,.0941;17.2143,19.8452,.0245;19.6836,17.0611,.3971;18.4498,17.769,.4246;18.442,19.176,.2573;19.6688,19.8983,.2039;-.1339,16.5487,-1.3939;6.6862,17.3207,-1.2958;12.9985,17.3679,-1.4346;1.3523,14.1831,-1.5636;10.4274,15.1598,-1.3833;16.6414,13.2328,-1.2916;1.1382,9.7476,-1.3549;6.9045,8.8097,-1.5995;13.5617,9.8591,-1.4691;4.0993,8.6958,-1.5553;10.4472,8.6803,-1.4862;17.8932,6.8021,-1.2488;-1.7753,2.6454,-1.6041;5.5445,2.6546,-1.5382;13.9408,2.6221,-1.3962;1.2779,1.4643,-1.4836;8.7779,1.5198,-1.3664;16.5694,.2573,-1.6524;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="193">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.251094132729e-3" y3="-8.524259737958e-3" z3="1.754535979317e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191439088240e0" y3="6.991371747860e-1" z3="-1.418389616328e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.153993169111e0" y3="2.146842428563e0" z3="-3.941368232284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.513726390970e-2" y3="2.896189515892e0" z3="9.870736411855e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514053595281e0" y3="1.384249011484e-3" z3="3.474791763600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267395278024e0" y3="6.808215213239e-1" z3="-2.705903518962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277478268675e0" y3="2.198650504347e0" z3="-2.179628418662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516690444938e0" y3="2.873785013387e0" z3="9.209452283919e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951622624486e0" y3="2.274220741679e-2" z3="9.130215310320e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709528128087e0" y3="7.247688722391e-1" z3="-5.637625955657e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688411432178e0" y3="2.148278506354e0" z3="-6.340075556124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912667740466e0" y3="2.898215153228e0" z3="-2.405767653240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.378319715834e0" y3="-8.259855166633e-3" z3="-2.608810123896e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183688047344e0" y3="6.950499551340e-1" z3="-1.398992561846e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218767946266e0" y3="2.149996454021e0" z3="-3.681781774096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403793335936e0" y3="2.878544036325e0" z3="5.294619084923e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.881712793107e0" y3="-1.093500973917e-2" z3="1.624907995250e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.653059314642e0" y3="6.882344472473e-1" z3="-1.906330307491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662907684365e0" y3="2.193874626790e0" z3="-6.175405641064e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867842101014e0" y3="2.858718581935e0" z3="3.936518124839e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230704422078e1" y3="-1.288631538516e-3" z3="2.449738754873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106907896402e1" y3="7.073424270812e-1" z3="2.522421532739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106932660829e1" y3="2.146121078923e0" z3="3.626547881728e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227891489457e1" y3="2.868912638929e0" z3="3.676419292565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471855437632e1" y3="2.116395228984e-2" z3="-7.038289325994e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351795980139e1" y3="7.005925015912e-1" z3="8.894377402342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346956672196e1" y3="2.154673266326e0" z3="-9.309242254487e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474126970422e1" y3="2.908806308451e0" z3="-1.833833851440e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724146060591e1" y3="-2.470021415286e-2" z3="-3.959667212089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593465893026e1" y3="7.435790086070e-1" z3="-4.468195632432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599287039806e1" y3="2.174421729958e0" z3="-1.903971442552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719276284677e1" y3="2.842198783375e0" z3="-1.116177207381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969235100910e1" y3="2.931104358021e-2" z3="-4.315192515289e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846627705880e1" y3="7.445113306088e-1" z3="-2.010198928080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842541727695e1" y3="2.122291047112e0" z3="-2.018462118103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965918657178e1" y3="2.887519605858e0" z3="-3.295767991226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.534896232560e-2" y3="4.245419050827e0" z3="2.938779101305e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233655298901e0" y3="4.956096427206e0" z3="3.449055627631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228320186164e0" y3="6.380594726522e0" z3="5.327585966895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.177875744952e-3" y3="7.092995066739e0" z3="5.706993397569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494421474618e0" y3="4.274164888179e0" z3="3.293253603176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255264553474e0" y3="4.977521174869e0" z3="4.321675489268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244536801549e0" y3="6.375153304440e0" z3="5.312427614985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476879941062e0" y3="7.111899518813e0" z3="4.070868565386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.935725259653e0" y3="4.285828418256e0" z3="1.946548993799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719097013388e0" y3="4.977281805219e0" z3="3.687742129163e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.728263592766e0" y3="6.400686616962e0" z3="3.423205075522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.926656902066e0" y3="7.070011439306e0" z3="1.017151467955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388051714288e0" y3="4.239447262311e0" z3="2.924035602835e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150939249709e0" y3="4.961125913757e0" z3="2.725919868988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163370709137e0" y3="6.383185211249e0" z3="2.069474540210e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388300834762e0" y3="7.051070749245e0" z3="1.147994775488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846318838206e0" y3="4.259405302673e0" z3="5.665311723823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612750178131e0" y3="4.957805847723e0" z3="4.755047098400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.608814577242e0" y3="6.363860460432e0" z3="3.446475473886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849332644436e0" y3="7.053851520870e0" z3="2.897087873996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229754626939e1" y3="4.261771702623e0" z3="5.134453588357e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107506871052e1" y3="4.974229481392e0" z3="6.292624779528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105777858215e1" y3="6.394460627009e0" z3="5.042965871741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230518096969e1" y3="7.120347833950e0" z3="4.176941081904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475408022069e1" y3="4.309566284158e0" z3="2.127125875452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354585249704e1" y3="4.986884645990e0" z3="4.409377855612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354329325136e1" y3="6.399090406624e0" z3="4.978055384082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477388420301e1" y3="7.099597686969e0" z3="3.944615156897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722133902740e1" y3="4.272930757512e0" z3="4.197076394422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598620876152e1" y3="4.991300703592e0" z3="1.784665653268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597790203831e1" y3="6.390144494586e0" z3="2.644221901826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719043083692e1" y3="7.134596202051e0" z3="-1.809286203724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967902765964e1" y3="4.274029770947e0" z3="1.219917646212e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843784479980e1" y3="4.939332932855e0" z3="1.485250871326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848650427051e1" y3="6.388490740632e0" z3="1.922313736338e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969006925564e1" y3="7.107803555841e0" z3="4.016866798663e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.320913271918e-2" y3="8.492938273965e0" z3="4.209253069782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221793553605e0" y3="9.224643743959e0" z3="3.987997349920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225096989276e0" y3="1.065842941715e1" z3="2.730176596237e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.133257727381e-2" y3="1.138006280377e1" z3="5.567597075484e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455924876726e0" y3="8.478205044979e0" z3="2.105612601769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.201352578376e0" y3="9.168321924254e0" z3="2.105883444401e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.215367127952e0" y3="1.063974605669e1" z3="-2.176430921239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489404501246e0" y3="1.135944264880e1" z3="-4.866414428326e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.897937123191e0" y3="8.451963252273e0" z3="-3.690246970831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629687922199e0" y3="9.201347631298e0" z3="-2.642329874496e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685854765473e0" y3="1.065567515191e1" z3="-7.452112310969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915101088042e0" y3="1.134036574355e1" z3="4.427602777824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415149253537e0" y3="8.465351253398e0" z3="-2.486481433993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157037275073e0" y3="9.224749341607e0" z3="-4.349581755764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152334030105e0" y3="1.064802757829e1" z3="-7.460677512191e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.360889183166e0" y3="1.131888004928e1" z3="9.777992362085e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840733890503e0" y3="8.448601257019e0" z3="-1.594695010989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.621736107250e0" y3="9.221536144612e0" z3="8.017521904334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612528565177e0" y3="1.059533579600e1" z3="6.172352935733e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858028586142e0" y3="1.131498174116e1" z3="9.375638809997e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232588494498e1" y3="8.455599669929e0" z3="6.200492006906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111617479590e1" y3="9.189162611597e0" z3="-3.016773801653e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108562799596e1" y3="1.064346223039e1" z3="-7.089414040245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228759999492e1" y3="1.134708050807e1" z3="1.100695859597e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479836448480e1" y3="8.501336399036e0" z3="1.597800772507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356654365084e1" y3="9.128018123538e0" z3="-2.192365757089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354724649239e1" y3="1.068359067000e1" z3="-2.915507214540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478122541390e1" y3="1.138051269312e1" z3="-4.383550491767e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721763962325e1" y3="8.561419060679e0" z3="2.528558843688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598959077508e1" y3="9.241404401065e0" z3="1.543861041466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599413393668e1" y3="1.066829048194e1" z3="6.495738199367e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723038130460e1" y3="1.134456057664e1" z3="1.647582213458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966647523896e1" y3="8.514929756042e0" z3="4.216160039150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843072951998e1" y3="9.234392222935e0" z3="3.571636554714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843210613731e1" y3="1.065987060457e1" z3="3.416467436060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967609806510e1" y3="1.136822795743e1" z3="3.223887890973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.281419017232e-3" y3="1.276209236781e1" z3="-1.136771834726e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203120936348e0" y3="1.350445614137e1" z3="1.740032422403e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226297896187e0" y3="1.491279113085e1" z3="1.149228717805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.228886018765e-2" y3="1.565086177807e1" z3="-2.641495674248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493459171412e0" y3="1.275617111179e1" z3="1.606588674247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251481077483e0" y3="1.345669385373e1" z3="-2.924764106372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.272209988627e0" y3="1.493556864504e1" z3="-3.236180106125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485162762296e0" y3="1.563533614028e1" z3="1.065506388824e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913734785873e0" y3="1.275329462182e1" z3="2.114706281041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691918814587e0" y3="1.346990358067e1" z3="1.559241427246e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682255580891e0" y3="1.490828686991e1" z3="2.188979653074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912968672796e0" y3="1.560586330087e1" z3="3.189116197195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372410333459e0" y3="1.274087197614e1" z3="2.624044100174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.147899310805e0" y3="1.345714606377e1" z3="3.006882858160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150686323835e0" y3="1.487623775208e1" z3="3.202400969883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379698449324e0" y3="1.555263903070e1" z3="2.357299712765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848171906114e0" y3="1.272551687668e1" z3="1.907072444904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600620376794e0" y3="1.344423432453e1" z3="2.493094225812e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583309243008e0" y3="1.484932174848e1" z3="1.993234287241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.808196914223e0" y3="1.558551328482e1" z3="-1.392286338761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229540785752e1" y3="1.274097356356e1" z3="2.199382365682e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633750495e1" y3="1.341686680707e1" z3="1.980496512908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109190853742e1" y3="1.484036430843e1" z3="-9.655202142213e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233198339968e1" y3="1.557121768587e1" z3="7.296876768050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473315174546e1" y3="1.278151794320e1" z3="1.459043593267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352940801141e1" y3="1.347039168709e1" z3="2.343296774154e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352411725419e1" y3="1.490682117433e1" z3="2.215779516186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477231863628e1" y3="1.563852810059e1" z3="2.951639629223e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726150086937e1" y3="1.278495962734e1" z3="-4.955334945093e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597141703180e1" y3="1.353348072932e1" z3="-2.791755472540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599700940683e1" y3="1.494961248776e1" z3="3.147044532110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721838778087e1" y3="1.563181393190e1" z3="3.958543356436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968550656102e1" y3="1.279303562267e1" z3="3.007266064365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.847976773218e1" y3="1.351393353671e1" z3="2.751817062744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846189351418e1" y3="1.491051641512e1" z3="3.569154378500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969103819563e1" y3="1.562135385970e1" z3="3.219823606992e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.938138141240e-4" y3="1.711150590770e1" z3="-3.296643160065e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.234711445321e0" y3="1.778316849137e1" z3="3.540493330159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.221913406418e0" y3="1.919558634678e1" z3="3.358296239974e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.711125341795e-2" y3="1.988694470574e1" z3="2.403255158569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471457211957e0" y3="1.703531935651e1" z3="2.859746672989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265888012984e0" y3="1.778256558413e1" z3="2.314695533550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261458296947e0" y3="1.916752684152e1" z3="2.935213470996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502495174603e0" y3="1.987969500507e1" z3="2.721313167000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900864707045e0" y3="1.701003360099e1" z3="3.230920882429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704093083971e0" y3="1.773915712743e1" z3="3.909730849607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.715805286276e0" y3="1.916864868130e1" z3="3.269732685428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943533710499e0" y3="1.988471244023e1" z3="2.017086200204e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.398875010749e0" y3="1.698657676037e1" z3="-7.236438798777e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118794540941e0" y3="1.773629158036e1" z3="-1.868486474144e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160447572072e0" y3="1.918172541371e1" z3="1.772208751032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.381538319769e0" y3="1.985909621927e1" z3="1.287051321487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846522121935e0" y3="1.703899050085e1" z3="8.257832936312e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638654326976e0" y3="1.774009045558e1" z3="1.235521670863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627793164624e0" y3="1.913856199265e1" z3="1.577783884704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858891504642e0" y3="1.984044289571e1" z3="2.097474765428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229585682379e1" y3="1.699715735761e1" z3="-2.133951441743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105790097379e1" y3="1.772706311896e1" z3="5.617500592987e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108141835285e1" y3="1.912944610379e1" z3="1.780570547555e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231409802695e1" y3="1.985600083342e1" z3="1.771672682684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479296590695e1" y3="1.703558591321e1" z3="2.238019930336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357957256280e1" y3="1.775020997878e1" z3="-1.457094929550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354434409378e1" y3="1.918825735174e1" z3="8.203050126458e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475471117683e1" y3="1.988372826134e1" z3="2.800358474440e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722385560182e1" y3="1.705086288226e1" z3="4.266397137759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599956496683e1" y3="1.775373288596e1" z3="3.006604525037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600295030552e1" y3="1.916748594495e1" z3="9.413116636022e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721433009993e1" y3="1.984523206598e1" z3="2.452679356394e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968362002915e1" y3="1.706113047246e1" z3="3.971392863125e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844981113639e1" y3="1.776896109001e1" z3="4.245657788568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844199303448e1" y3="1.917600159669e1" z3="2.572842772097e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966875834615e1" y3="1.989831429549e1" z3="2.039142039448e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.339282106739e-1" y3="1.654873927266e1" z3="-1.393883186740e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.686178877895e0" y3="1.732065997348e1" z3="-1.295816124295e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299848280687e1" y3="1.736787607734e1" z3="-1.434647341108e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.352340313700e0" y3="1.418308101054e1" z3="-1.563600995045e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042740700166e1" y3="1.515976702436e1" z3="-1.383291279013e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664144610688e1" y3="1.323284167523e1" z3="-1.291647950518e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.138226225074e0" y3="9.747609228746e0" z3="-1.354870075806e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.904522594552e0" y3="8.809701941155e0" z3="-1.599518479472e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356172197875e1" y3="9.859053675576e0" z3="-1.469146692215e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.099270434744e0" y3="8.695814395498e0" z3="-1.555292041020e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044720137942e1" y3="8.680289160884e0" z3="-1.486160061652e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789316890115e1" y3="6.802087380078e0" z3="-1.248777428580e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.775334360300e0" y3="2.645438924875e0" z3="-1.604077432495e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.544500229632e0" y3="2.654607896523e0" z3="-1.538225697793e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.394081881861e1" y3="2.622136602480e0" z3="-1.396227593189e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.277859772303e0" y3="1.464252850967e0" z3="-1.483616254682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777923329628e0" y3="1.519795650783e0" z3="-1.366366302177e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.656936078606e1" y3="2.572724724508e-1" z3="-1.652442394886e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0093,-.0085,.0018;-1.1914,.6991,-.1418;-1.154,2.1468,-.3941;.0351,2.8962,.001;2.5141,.0014,.0347;1.2674,.6808,-.2706;1.2775,2.1987,-.218;2.5167,2.8738,.0921;4.9516,.0227,.0091;3.7095,.7248,-.0564;3.6884,2.1483,-.0634;4.9127,2.8982,-.2406;7.3783,-.0083,-.0261;6.1837,.695,-.1399;6.2188,2.15,-.3682;7.4038,2.8785,.0529;9.8817,-.0109,.1625;8.6531,.6882,-.1906;8.6629,2.1939,-.0618;9.8678,2.8587,.3937;12.307,-.0013,.245;11.0691,.7073,.2522;11.0693,2.1461,.3627;12.2789,2.8689,.3676;14.7186,.0212,-.0704;13.518,.7006,.0889;13.4696,2.1547,-.0931;14.7413,2.9088,-.1834;17.2415,-.0247,-.396;15.9347,.7436,-.4468;15.9929,2.1744,-.1904;17.1928,2.8422,-.1116;19.6924,.0293,-.0432;18.4663,.7445,-.201;18.4254,2.1223,-.2018;19.6592,2.8875,-.3296;.0153,4.2454,.2939;-1.2337,4.9561,.3449;-1.2283,6.3806,.5328;.0012,7.093,.5707;2.4944,4.2742,.3293;1.2553,4.9775,.4322;1.2445,6.3752,.5312;2.4769,7.1119,.4071;4.9357,4.2858,.1947;3.7191,4.9773,.3688;3.7283,6.4007,.3423;4.9267,7.07,.1017;7.3881,4.2394,.2924;6.1509,4.9611,.2726;6.1634,6.3832,.2069;7.3883,7.0511,.1148;9.8463,4.2594,.5665;8.6128,4.9578,.4755;8.6088,6.3639,.3446;9.8493,7.0539,.2897;12.2975,4.2618,.5134;11.0751,4.9742,.6293;11.0578,6.3945,.5043;12.3052,7.1203,.4177;14.7541,4.3096,.2127;13.5459,4.9869,.4409;13.5433,6.3991,.4978;14.7739,7.0996,.3945;17.2213,4.2729,.042;15.9862,4.9913,.1785;15.9779,6.3901,.2644;17.1904,7.1346,-.0181;19.679,4.274,.122;18.4378,4.9393,.1485;18.4865,6.3885,.0192;19.6901,7.1078,.4017;-.0232,8.4929,.4209;-1.2218,9.2246,.3988;-1.2251,10.6584,.273;-.0213,11.3801,.0557;2.4559,8.4782,.2106;1.2014,9.1683,.0211;1.2154,10.6397,-.2176;2.4894,11.3594,-.0487;4.8979,8.452,-.369;3.6297,9.2013,-.2642;3.6859,10.6557,-.0745;4.9151,11.3404,.0443;7.4151,8.4654,-.2486;6.157,9.2247,-.435;6.1523,10.648,-.0746;7.3609,11.3189,.0978;9.8407,8.4486,-.1595;8.6217,9.2215,.008;8.6125,10.5953,.0617;9.858,11.315,.0938;12.3259,8.4556,.062;11.1162,9.1892,-.3017;11.0856,10.6435,-.0709;12.2876,11.3471,.011;14.7984,8.5013,.1598;13.5665,9.128,-.2192;13.5472,10.6836,-.2916;14.7812,11.3805,-.0044;17.2176,8.5614,.2529;15.9896,9.2414,.1544;15.9941,10.6683,.065;17.2304,11.3446,.1648;19.6665,8.5149,.4216;18.4307,9.2344,.3572;18.4321,10.6599,.3416;19.6761,11.3682,.3224;-.0083,12.7621,-.0114;-1.2031,13.5045,.174;-1.2263,14.9128,.1149;-.0223,15.6509,-.2641;2.4935,12.7562,.0161;1.2515,13.4567,-.2925;1.2722,14.9356,-.3236;2.4852,15.6353,.1066;4.9137,12.7533,.2115;3.6919,13.4699,.1559;3.6823,14.9083,.2189;4.913,15.6059,.3189;7.3724,12.7409,.2624;6.1479,13.4571,.3007;6.1507,14.8762,.3202;7.3797,15.5526,.2357;9.8482,12.7255,.1907;8.6006,13.4442,.2493;8.5833,14.8493,.1993;9.8082,15.5855,-.1392;12.2954,12.741,.2199;11.0663,13.4169,.198;11.0919,14.8404,-.0966;12.332,15.5712,.073;14.7332,12.7815,.1459;13.5294,13.4704,.2343;13.5241,14.9068,.2216;14.7723,15.6385,.2952;17.2615,12.785,-.0496;15.9714,13.5335,-.0279;15.997,14.9496,.3147;17.2184,15.6318,.3959;19.6855,12.793,.3007;18.4798,13.5139,.2752;18.4619,14.9105,.3569;19.691,15.6214,.322;-.0009,17.1115,-.033;-1.2347,17.7832,.354;-1.2219,19.1956,.3358;.0171,19.8869,.2403;2.4715,17.0353,.286;1.2659,17.7826,.2315;1.2615,19.1675,.2935;2.5025,19.8797,.2721;4.9009,17.01,.3231;3.7041,17.7392,.391;3.7158,19.1686,.327;4.9435,19.8847,.2017;7.3989,16.9866,-.0724;6.1188,17.7363,-.0019;6.1604,19.1817,.1772;7.3815,19.8591,.1287;9.8465,17.039,.0826;8.6387,17.7401,.1236;8.6278,19.1386,.1578;9.8589,19.8404,.2097;12.2959,16.9972,-.2134;11.0579,17.7271,.0562;11.0814,19.1294,.1781;12.3141,19.856,.1772;14.793,17.0356,.2238;13.5796,17.7502,-.1457;13.5443,19.1883,.082;14.7547,19.8837,.028;17.2239,17.0509,.4266;15.9996,17.7537,.3007;16.003,19.1675,.0941;17.2143,19.8452,.0245;19.6836,17.0611,.3971;18.4498,17.769,.4246;18.442,19.176,.2573;19.6688,19.8983,.2039;-.1339,16.5487,-1.3939;6.6862,17.3207,-1.2958;12.9985,17.3679,-1.4346;1.3523,14.1831,-1.5636;10.4274,15.1598,-1.3833;16.6414,13.2328,-1.2916;1.1382,9.7476,-1.3549;6.9045,8.8097,-1.5995;13.5617,9.8591,-1.4691;4.0993,8.6958,-1.5553;10.4472,8.6803,-1.4862;17.8932,6.8021,-1.2488;-1.7753,2.6454,-1.6041;5.5445,2.6546,-1.5382;13.9408,2.6221,-1.3962;1.2779,1.4643,-1.4836;8.7779,1.5198,-1.3664;16.5694,.2573,-1.6524;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6529088</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5871279</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316795</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7451053</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6141397</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0123157</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6435643</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6068586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272634</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6440211</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6258771</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272137</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6429108</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6340292</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0278227</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6425681</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6367642</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279039</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6425201</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6384618</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0280760</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6425029</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6399528</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281418</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6424208</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6409503</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281395</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="10">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6424612</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6415365</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0280935</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.641690</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.353668449383e-2 -2.251784858255e-2 2.548005889844e-3 1.729080685836e-2 4.966125549152e-3 -2.420372864684e-3 -2.771347973247e-2 3.228568274355e-3 -2.248068896201e-2 -7.800903771491e-3 -1.900768315283e-2 -1.756522279149e-3 1.178144596673e-2 -4.040205993431e-3 8.414041643210e-3 3.320690944293e-2 -3.702889240790e-3 2.118056197202e-2 -3.081790596038e-2 2.079658104475e-2 9.621200058069e-3 -2.660807877997e-2 1.945676451757e-2 1.055576508782e-2 -2.498048971028e-3 -1.292575756947e-2 1.998501817906e-2 2.267075482919e-2 1.918996315742e-2 -8.289414883660e-3 1.484890861828e-2 -1.015050714457e-2 -7.770143893088e-3 5.597767716873e-3 1.022556934742e-2 -1.472535461884e-2 5.170161622581e-3 -1.495579066883e-2 4.890902085328e-3 -7.988376086026e-3 1.216038423405e-3 1.790131093065e-2 -5.785787538841e-3 -4.088860641199e-2 2.042680317543e-2 9.820033119462e-3 1.099750212172e-3 2.420814739602e-2 -9.594621429919e-3 2.204232050395e-2 
4.365602570557e-4 -1.132582851536e-2 -3.839850596094e-2 6.608857234713e-3 9.609174858749e-3 2.194356289887e-3 2.582030536150e-2 -1.227759825180e-2 2.199530659362e-2 3.422497643267e-3 -1.464323779827e-2 8.309938469745e-3 1.129370160149e-2 -7.780320881630e-4 2.932635690445e-2 1.152391094696e-2 -2.559444346698e-2 -2.081803562102e-2 -8.862053860888e-3 -1.107365659130e-2 -1.152656770170e-2 1.261617557603e-2 1.691631328875e-2 3.260524355989e-2 -3.972210056580e-3 -1.676987406479e-2 8.125001074205e-3 2.066166347777e-3 -1.009037140860e-2 6.212341748867e-3 2.035687577379e-3 2.132032869461e-2 9.629575065826e-3 2.816842148274e-3 -2.532015924844e-2 3.422070783290e-2 -8.501648475763e-3 -1.461858235401e-2 -2.332960338249e-3 -1.962796213211e-2 -6.015355116472e-3 -1.384545251553e-2 -2.307692479633e-2 -7.746872512160e-3 -1.509323902743e-2 -3.456952266287e-2 -8.302949722413e-3 9.944515774010e-3 -7.014019600216e-3 -7.192474441117e-3 -1.097864284794e-2 -7.153966797852e-3 -1.646119809058e-2 -1.587033432861e-2 1.432968192839e-2 
1.251487055337e-2 -3.589733677274e-3 1.299228862145e-2 1.894042298132e-2 -1.064944684921e-3 -5.293360353048e-3 -3.580622928749e-2 -1.957836844616e-2 -2.299092447607e-2 3.010980568614e-2 2.964258084049e-2 -6.893192238175e-4 6.356447385487e-3 -2.359380885592e-2 -1.022216595958e-2 2.429774022779e-2 -2.931302102661e-3 1.273825899763e-3 1.309708670222e-2 -5.311466500732e-3 2.455684147255e-2 1.745335209666e-3 2.534181857220e-3 -1.030687246279e-2 -1.832084903049e-2 1.074589403178e-2 -1.649628894631e-3 4.518304889005e-2 -4.317456892716e-3 -2.653224325145e-2 -1.674370710363e-2 2.902982554003e-3 6.015679968396e-3 4.463639399488e-2 -6.799219329465e-4 -5.798526667671e-3 1.520543148866e-3 9.847025045860e-3 -1.249280064834e-2 -1.521089188183e-2 2.568553254743e-2 -1.258836063299e-2 -3.893961781106e-2 1.160787092124e-4 1.333979012876e-3 -4.211409318566e-3 -1.450755567499e-2 1.240164174314e-3 3.337733719502e-2 8.157612304302e-3 -2.068391397465e-3 1.109591211312e-2 -4.785509357000e-3 5.107904124814e-3 2.015802290021e-2 
-4.222924008830e-4 -3.807774561533e-3 -8.448747258135e-3 1.633303905881e-2 -6.634592788079e-3 6.555233334170e-3 3.861325996693e-2 -5.049146545822e-3 3.759594725093e-2 -1.094543231458e-2 -1.319794779970e-3 8.679389251005e-3 -7.066116876494e-3 1.551784476762e-3 1.581272860682e-3 1.688348532765e-2 -1.765435504516e-2 1.653258265984e-2 -7.497802220239e-3 9.208681470509e-3 9.604902107783e-4 8.973303253126e-3 1.829528533103e-2 -2.609849777677e-2 3.718215266675e-2 -7.165993763474e-3 7.253388706604e-3 -4.574607483822e-3 -1.325001162975e-2 -4.031111656759e-2 5.259005530399e-3 7.611304250150e-3 -2.125121704759e-2 1.111988126454e-2 1.190382746192e-2 -1.427138577881e-2 -1.392262373359e-3 6.007925125828e-3 2.133726871017e-2 -2.863899146654e-2 7.139704965753e-3 -1.980903765496e-3 -1.308954965996e-2 2.236690508627e-2 2.261408486106e-2 1.678942567393e-2 3.347033026624e-3 -2.528866591364e-2 -3.526779566195e-3 -2.874023600635e-3 8.723828077219e-3 -5.760456032604e-3 -6.007881228838e-3 -1.741197846140e-2 -2.118463130894e-2 
-2.960484662861e-2 -4.055933578551e-3 1.340787806679e-2 -1.761625708915e-2 -2.202514697046e-2 -2.636856312172e-2 3.274204178130e-2 -4.148585475036e-3 -7.033158341486e-3 2.136408718304e-2 1.049815302844e-2 1.745118768332e-2 2.970618442276e-2 3.672754097711e-3 -3.037598100389e-2 -1.653836580315e-2 -2.590914414720e-2 -8.962045557981e-3 -2.254995799215e-2 -4.628027550607e-3 4.297804147715e-3 2.702104763634e-3 -4.873299802701e-3 5.714485776712e-2 3.185804767338e-3 1.906629393453e-3 -1.908501643773e-2 1.352435528255e-2 -2.403103209985e-3 -1.999259109934e-3 -7.923929744957e-3 8.421563825903e-3 -1.889842503192e-2 -9.692553898856e-3 -1.337400250227e-2 -1.810768959178e-3 -1.238572608810e-2 1.077417916221e-2 1.752591230768e-2 -7.526664800263e-3 1.144514424977e-2 -2.334967689107e-2 2.596976514380e-3 4.442951877649e-3 2.772892248904e-2 1.715061530286e-2 3.475031343847e-2 2.434230938823e-2 -2.821655021012e-2 -5.276026593483e-2 -1.724965039654e-2 2.491909570593e-3 2.196078745879e-2 -7.959703486716e-3 2.142446687009e-3 
1.629167930324e-2 -1.210828159302e-2 -1.039618231391e-3 -5.117776731005e-3 -1.897586288041e-2 -4.106627777917e-3 -1.601602443340e-2 -5.146178397643e-4 -2.021349131069e-2 3.500880451478e-2 -1.645486143659e-2 -5.128273551994e-3 -5.046875061676e-2 1.701094052044e-2 3.804045529332e-3 2.961184344592e-2 2.641018260356e-2 5.797470590750e-4 6.746904414012e-3 -2.152428254811e-2 -1.747515607174e-2 -2.447066558008e-2 8.985165300235e-4 -3.809915684643e-4 -2.942576470520e-4 1.442509922333e-2 -8.038031041875e-3 -6.162063655363e-3 3.801893003984e-2 -9.117455052730e-3 2.407463925937e-2 2.844850491932e-2 1.882317402263e-2 1.129930728821e-3 4.633319422773e-3 -2.707256845582e-3 5.818538851498e-3 4.405743520996e-2 -1.416878948603e-3 -4.686176448070e-2 1.665377366435e-4 -9.891506415632e-3 1.784583833014e-2 2.426558493115e-2 1.696041937238e-2 -4.412337040010e-2 -2.010960728624e-2 2.357565957989e-3 2.617124014018e-2 1.880965395455e-2 1.833630819678e-3 -4.751214752987e-3 5.895978219657e-3 3.797626068916e-2 -1.997700273797e-2 
-1.822412294719e-2 1.326484480304e-2 -4.927955160891e-3 -2.193688297565e-2 -4.002512534778e-3 -1.625856274124e-2 1.953945533171e-2 -8.774344436211e-3 6.292075515379e-4 1.881174025941e-2 1.528979800142e-2 3.976778628675e-2 -1.326707265469e-2 1.731486454255e-2 5.396512391148e-4 4.766386381448e-3 -8.418570877336e-3 -2.661017737662e-2 2.230602064756e-2 5.294048283519e-3 4.637859244889e-2 -1.072033094061e-2 -1.195465930148e-2 -7.980961838957e-3 -4.154096406235e-3 -4.240056632615e-5 -5.421825591920e-2 -1.171298196841e-2 1.911344855161e-2 -6.482647807648e-3 -4.419678720867e-2 -4.384139504042e-3 3.379610792045e-3 1.056082562712e-3 1.492412025472e-2 -5.075656113964e-3 -4.306697213305e-2 -1.104402419056e-2 1.257201135690e-2 8.856800405803e-3 6.603481390078e-3 1.768196852384e-3 1.538611942178e-3 -1.093852017068e-2 -2.475703495243e-2 1.740829563122e-2 -5.984822054697e-3 -4.248506890305e-3 -2.284218636348e-2 -3.287978256302e-2 -1.520547156931e-2 -1.824203919658e-2 -1.382673454833e-2 -1.923866020760e-3 1.466168661638e-3 
-5.737009291039e-3 1.526595190868e-2 2.987018314409e-2 -1.540770367068e-4 -2.376756176475e-3 -1.080415336453e-4 -1.342877068238e-2 1.273207929460e-2 -2.356722060718e-2 -5.502012564804e-3 -1.063696904784e-2 -2.331864402968e-3 -6.078512025381e-4 2.620529777207e-2 -1.154426677854e-2 -8.978797895695e-3 -1.815184274954e-2 -1.645001511410e-2 4.081673815982e-2 1.215743785367e-2 -1.554727079982e-2 6.522904338813e-4 -5.213616638606e-3 -3.186526236823e-2 1.793384130120e-2 4.160926070284e-3 -1.887430821510e-3 7.498883030730e-3 1.591624920672e-3 -9.331127296335e-3 1.394270941956e-2 1.366121617621e-2 8.476351090683e-4 1.471344787889e-2 -4.594862308362e-3 2.802688547387e-2 -6.055603511900e-3 -2.351783438412e-2 1.357098401700e-2 -1.125589894246e-2 6.381630995779e-3 -1.166390551447e-2 3.671791926488e-3 1.819428917264e-2 -2.268539326770e-2 1.220748084044e-3 3.693647346152e-2 1.503263527581e-2 3.285941110098e-3 2.434700504383e-3 1.847180726054e-2 -1.356891507662e-2 7.949920792025e-4 1.204821276049e-2 1.046130717222e-2 
-7.000033063524e-3 -2.099348731044e-2 -1.089522097409e-2 -7.017012673683e-4 -8.835681137474e-3 -1.771675028214e-3 1.824335386144e-2 1.331688738827e-2 1.199572899933e-2 8.354054197785e-3 2.136732204961e-2 -7.873877008663e-3 3.556824525644e-3 -4.643704394138e-2 -2.526290687649e-3 -1.250848941294e-2 2.495096223971e-2 -1.095177712098e-2 1.195774776113e-2 -2.608549560265e-2 -7.776840535270e-3 -8.081078114998e-3 2.536571451740e-2 -5.180247546733e-3 -8.262924741727e-3 -1.652074500623e-2 -1.590635250983e-2 1.333771121169e-2 1.624635761169e-3 -1.221491955866e-2 -3.272564237593e-3 3.740345975823e-2 -9.632312074563e-3 3.431510927600e-2 -1.302884034154e-2 -3.172069792410e-3 2.385693958906e-2 -1.082171774458e-2 2.798945703354e-3 -1.935379713043e-5 3.907720927756e-2 2.090126045636e-2 -1.929551118149e-2 3.318268001668e-2 -1.064175611906e-2 5.337110851957e-3 -1.371315180423e-2 3.496869592807e-3 -8.287764246255e-3 1.852594272748e-2 2.390127781971e-2 2.294874900121e-2 -1.947352388845e-2 1.580163231659e-2 -2.908275315274e-2 
3.012101635702e-3 -2.294297847673e-2 4.290239578728e-3 1.983606811303e-2 -4.984551693769e-3 -2.073849213803e-2 1.554182847532e-2 -8.947391669655e-3 -4.066718218945e-4 -2.782018531119e-2 5.082560741589e-3 1.023475474332e-2 -9.837585436689e-3 1.461148489744e-2 -7.603186840527e-3 1.252755445168e-2 1.692184659164e-3 1.722804783599e-3 -2.292738185303e-4 -9.889241784558e-3 -4.409725105926e-2 -3.050887716222e-2 -1.112885512298e-2 1.686872125814e-2 1.311451061627e-2 -4.464533351632e-3 -6.266635241034e-3 9.806142365796e-3 6.873903316242e-3 -1.047584467464e-2 -1.192697773823e-2 3.008017456335e-2 2.963247175547e-2 -5.389347508561e-3 -4.279558255853e-3 -7.700077753601e-3 -4.263242507080e-3 -3.798529885796e-3 2.770730713583e-2 8.550274752895e-3 4.346083048603e-3 -5.090530403137e-3 -8.472559091511e-3 2.220398388288e-2 1.712142537050e-2 -1.160033471351e-3 6.480467440669e-3 1.140704678870e-2 6.611604584617e-3 1.299592189392e-2 -2.497928960325e-2 -5.399268683190e-3 -4.786775225586e-3 2.930832150492e-2 2.697744137244e-2 
1.714008671108e-2 -1.862377383676e-2 2.916682161616e-2 -3.501704743862e-2 4.989056099848e-3 -1.744939053386e-2 1.536435122124e-2 6.173877288206e-3 1.360871903010e-2 3.448761407019e-4 6.577503138311e-3 -3.350731099523e-2 1.978707088960e-2 -2.185142720605e-2 1.089719461099e-3 -2.409806839574e-2 -1.465540219853e-2 1.340161995611e-2 -3.746161983423e-2 -7.012670130682e-3 9.996330280392e-3 4.303768578294e-3 -8.119282699450e-3 2.235907758031e-3 -2.540948870232e-2 -7.357971261502e-3 2.193473463656e-3 3.172235988531e-2 -1.422430516953e-2 1.521252019852e-2 -8.282945343724e-3 -2.347847053324e-2 -1.867034184422e-2 -3.263270938095e-3 1.370082473277e-4 -1.931562956248e-3 1.190113631982e-2 -5.546883963421e-3 6.941705358402e-3 1.351981992023e-2 1.897364759237e-2 8.117907197808e-3 -1.492545227351e-2 1.211305045082e-2 -1.407159382616e-2 -1.396937201854e-2 8.414847865440e-3 -1.488222450282e-2 -3.600819946838e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.738914102827e-2 1.058184771056e-1 -7.575498555860e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.714485776712e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.746986966427e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.714485776712e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015882538903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955161249156e-1 5.085961737162e-1 4.666244794961e-1 7.493955058985e-1 4.556330729617e-1 4.983372069458e-1 1.903468290922e-1 4.877232570392e-1 4.881095798573e-2 3.121423539416e-2 6.979345766091e-3 3.124354769348e-2 4.546180199798e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022548560883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029079658625e-1 5.035631225314e-1 4.686011208767e-1 7.635851842457e-1 4.586718717689e-1 4.721664114175e-1 1.833626446639e-1 5.072273937792e-1 4.620944073296e-2 2.655613327039e-2 5.743372982512e-3 3.505730540559e-2 4.889659334584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988551961452e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.909559785449e-1 5.852968798534e-1 3.923587114005e-1 5.813389685871e-1 4.018871453564e-1 5.354155696340e-1 3.044488679109e-1 5.085243587354e-1 4.953016601393e-2 6.435640598386e-2 6.153535740848e-2 5.654478583497e-2 5.635876618848e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033418228107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160437012666e-1 4.987464144065e-1 4.704607754774e-1 7.513404760684e-1 4.926941146347e-1 4.930545957491e-1 1.959245646683e-1 4.560100805879e-1 4.794445431069e-2 2.825256649210e-2 1.252167705256e-2 2.587875207936e-2 4.454605531362e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012940488842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951584259201e-1 5.086865028304e-1 4.563183305320e-1 7.555008325261e-1 4.582737370088e-1 5.006068790744e-1 1.905005370267e-1 4.873250686183e-1 4.753957197668e-2 3.022981365451e-2 6.862044584288e-3 2.951623629977e-2 4.642250878983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997528501221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.003974575339e-1 5.807514188077e-1 4.053246689728e-1 5.921861764559e-1 3.975385858655e-1 4.858916537400e-1 2.943203416100e-1 5.559086040673e-1 5.625557279015e-2 5.542327242248e-2 6.087665668367e-2 6.300291962791e-2 4.965117264388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984423996466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971945910673e-1 5.834659306750e-1 3.971863049766e-1 5.840110995813e-1 3.885034369883e-1 4.984603926724e-1 2.889062284832e-1 5.638830314027e-1 5.358959455342e-2 5.040955669992e-2 6.438823725785e-2 6.421328045000e-2 5.021231165795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017266206812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.909586216546e-1 5.100766134603e-1 4.580192952764e-1 7.581989757272e-1 4.591311888809e-1 4.963042683398e-1 1.927302111906e-1 4.878672974770e-1 4.754075737825e-2 3.146446935885e-2 7.123009519194e-3 3.085484902306e-2 4.699664952579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989202777272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806983026277e-1 5.174711981331e-1 4.571326746176e-1 7.508583175564e-1 4.329724968939e-1 4.955520796028e-1 1.812517452606e-1 5.109444483594e-1 4.702931273194e-2 3.050090266789e-2 3.904236630245e-3 3.423876892736e-2 4.664829326274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998661572834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762123228421e-1 5.202184975307e-1 4.443326073194e-1 7.534060440385e-1 4.532245230164e-1 5.026196576560e-1 1.793646110412e-1 5.015922353885e-1 4.656876340818e-2 3.497029377344e-2 3.440298376322e-3 3.421335822526e-2 4.849836021827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009262253451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953594846946e-1 5.097368229291e-1 4.282009018798e-1 7.483414276495e-1 4.725738062582e-1 5.158778192296e-1 1.879701898146e-1 4.853783501201e-1 4.658060674162e-2 3.478047581171e-2 6.425755857063e-3 2.895393226489e-2 4.908268020014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973211155135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923184535917e-1 5.843149972863e-1 4.086379621972e-1 5.699421235731e-1 3.814093467122e-1 5.383741107006e-1 2.981864487510e-1 5.225732036986e-1 4.949466865062e-2 5.646721385677e-2 6.782582284095e-2 5.314422683289e-2 5.052257644286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019193508225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983863676727e-1 5.061512129080e-1 4.625973047608e-1 7.689356474835e-1 4.517903113510e-1 4.982469176919e-1 1.798404173157e-1 4.916716748731e-1 4.817690960628e-2 3.171158388666e-2 4.398122680750e-3 3.041944297390e-2 4.686759502068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020241995344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013431736122e-1 5.047493448242e-1 4.677358454857e-1 7.599189118388e-1 4.619779709868e-1 4.728932454087e-1 1.835997724456e-1 5.061275225726e-1 4.536998550672e-2 2.699033751139e-2 5.325209878792e-3 3.560404013438e-2 4.860663513824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996809656874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927469653196e-1 5.825337850735e-1 3.959081409608e-1 5.925794718815e-1 4.107761639244e-1 5.314243281819e-1 3.047588014356e-1 4.971637962024e-1 5.033783781770e-2 6.352875914245e-2 5.985761522842e-2 5.799247988760e-2 5.720151181784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033022592963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154751504922e-1 4.983291931537e-1 4.678885983313e-1 7.537568164783e-1 4.800616907517e-1 4.951986623050e-1 1.982993626009e-1 4.637370187604e-1 4.766896182472e-2 2.959624184451e-2 1.140267142044e-2 2.555430222832e-2 4.605392277145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013185867208e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950413896873e-1 5.098110351702e-1 4.530256208017e-1 7.552306064150e-1 4.680686042798e-1 5.059986937589e-1 1.853187690304e-1 4.796030811899e-1 4.731181561232e-2 3.283127399039e-2 5.889318866027e-3 2.861345912427e-2 4.644219928149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993263119800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.971797252426e-1 5.827416097270e-1 3.904890956926e-1 6.002327302106e-1 3.968834706920e-1 4.957456292386e-1 2.922387133253e-1 5.530534097816e-1 5.809846260584e-2 5.845719148704e-2 5.691901069427e-2 6.091719308664e-2 5.030687801560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980227219333e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.960385152155e-1 5.843618456156e-1 4.072008362819e-1 5.658974963397e-1 3.916464685897e-1 4.983136355568e-1 2.965924616106e-1 5.594256444603e-1 5.136160480531e-2 4.698461346190e-2 6.888044332525e-2 6.474811860243e-2 4.877553546807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012989043962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.903195774779e-1 5.113622541420e-1 4.624524060742e-1 7.478123497214e-1 4.666496600416e-1 4.968081288453e-1 1.976261022269e-1 4.783880933246e-1 4.770714710880e-2 3.049116026620e-2 8.375102409328e-3 2.928431320563e-2 4.571274911860e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997353524701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788320977159e-1 5.184184667653e-1 4.479229772788e-1 7.601577961827e-1 4.447869153383e-1 5.061382408055e-1 1.749761769936e-1 5.020765981449e-1 4.794187032857e-2 3.255718607244e-2 2.161683631219e-3 3.456140003198e-2 4.682211541179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999827747853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825105947666e-1 5.165009595841e-1 4.444924763278e-1 7.559016280116e-1 4.496291678906e-1 5.003295912409e-1 1.786090624207e-1 5.061324383510e-1 4.558899169986e-2 3.343865769053e-2 2.987827087225e-3 3.484439401725e-2 4.886195876498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994642976621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783956550567e-1 5.195566192791e-1 4.381901926355e-1 7.479341836273e-1 4.467759580117e-1 5.058766422889e-1 1.810537369932e-1 5.090180398239e-1 4.562070471356e-2 3.339332181228e-2 2.981412079509e-3 3.565049754740e-2 5.019601275228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015575134119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946962553460e-1 5.097139439289e-1 4.517519823270e-1 7.526026463653e-1 4.883631915381e-1 5.033122438631e-1 1.901116982686e-1 4.649163105422e-1 4.660302112562e-2 3.226715684430e-2 8.384845946906e-3 2.655872914381e-2 4.629310887909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011338789588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978079037961e-1 5.080356698647e-1 4.519648110990e-1 7.380638699352e-1 4.731720310182e-1 5.013496786442e-1 1.960140671196e-1 4.823933662528e-1 4.649228713613e-2 3.410270017788e-2 7.596125905072e-3 2.714286249730e-2 4.720341614138e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024408691627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993234967666e-1 5.050545671738e-1 4.658485109816e-1 7.715084637716e-1 4.553915087031e-1 4.781923686431e-1 1.806341158265e-1 5.062165225950e-1 4.651494359927e-2 2.654648561459e-2 5.460589459464e-3 3.470709298203e-2 4.901002550991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986046911900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.934310095231e-1 5.872056933743e-1 3.872669680765e-1 5.594711504918e-1 4.267755686410e-1 5.428359127592e-1 3.011397716281e-1 5.059140888118e-1 4.699188134078e-2 6.400568359723e-2 6.858862229976e-2 4.981187182188e-2 5.260868953507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974560710485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.883299782399e-1 5.892293572868e-1 4.017137847176e-1 5.939465935813e-1 3.650961497351e-1 5.412821624168e-1 2.853382689467e-1 5.298728284182e-1 5.240462767679e-2 5.398761969863e-2 5.436374067034e-2 6.599838083533e-2 5.299721826145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982689519358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989391503816e-1 5.801985717371e-1 4.048534872318e-1 5.847894377861e-1 3.996134827768e-1 5.333634934407e-1 2.960746132828e-1 5.073939698488e-1 4.999890134402e-2 5.707111477131e-2 6.446117692518e-2 5.436789845289e-2 5.156422137946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992033199241e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.955013177351e-1 5.808149708244e-1 3.986897262516e-1 5.884852713790e-1 4.069600876857e-1 5.311158078588e-1 3.017742691464e-1 5.036923832090e-1 5.028466374723e-2 6.448845262598e-2 6.074440934192e-2 5.467855744470e-2 5.480328199154e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033075955480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168951930548e-1 4.966116079296e-1 4.647995031050e-1 7.800649222758e-1 4.637672182956e-1 4.757344918160e-1 1.739183659964e-1 5.013399032500e-1 4.699072412196e-2 2.671432560202e-2 6.022561702493e-3 3.193790603483e-2 4.827923229573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000182797637e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765689034399e-1 5.173743750230e-1 4.484557854641e-1 7.539952508437e-1 4.463616380494e-1 4.964670609594e-1 1.832626865912e-1 5.087944579089e-1 4.632718639931e-2 3.382930102647e-2 2.700264511095e-3 3.784253281465e-2 4.820335460542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994432804197e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792464114739e-1 5.175260455161e-1 4.572402745235e-1 7.463323463495e-1 4.374392117785e-1 4.939990203204e-1 1.857796454165e-1 5.106690286885e-1 4.690701904065e-2 3.196864803285e-2 4.411870174238e-3 3.599422110575e-2 4.691906177645e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011911589928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934070964779e-1 5.096757893370e-1 4.401705194698e-1 7.560670949871e-1 4.711825828224e-1 5.156073087658e-1 1.846976378122e-1 4.776247658536e-1 4.960381580366e-2 3.502706279683e-2 5.363912617616e-3 2.770457353817e-2 4.577942964567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009748196344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976947748528e-1 5.079889788373e-1 4.418414286830e-1 7.598350242975e-1 4.627754167040e-1 5.150608909982e-1 1.795957181421e-1 4.826625828740e-1 4.982038757976e-2 3.362709325258e-2 4.747893628136e-3 2.856641820490e-2 4.553158828972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974315384930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906259767783e-1 5.863065247595e-1 4.048892906233e-1 5.735801605622e-1 3.843100665506e-1 5.360729456561e-1 2.975430791107e-1 5.231239227460e-1 5.064290386509e-2 5.657375056734e-2 6.482939289162e-2 5.511061624064e-2 5.070675457896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995744159195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809031441983e-1 5.158419366477e-1 4.618367108161e-1 7.498450022515e-1 4.465288124637e-1 4.918035260736e-1 1.886576821743e-1 4.951291285191e-1 4.801919365553e-2 3.395790715088e-2 5.195531485348e-3 3.272257593331e-2 4.530300782545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997598473927e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836810029716e-1 5.148353671019e-1 4.510862391262e-1 7.583590982371e-1 4.553528130493e-1 4.917050277525e-1 1.814899808648e-1 4.984211511922e-1 4.628838846262e-2 3.139261154887e-2 4.662172790744e-3 3.362567732312e-2 4.669894350596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000358262327e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800848614701e-1 5.177460112636e-1 4.497518829395e-1 7.600781837372e-1 4.585374385922e-1 4.970384790373e-1 1.760807896137e-1 4.963604690745e-1 4.622938530627e-2 3.400550809624e-2 2.762606314341e-3 3.379795369300e-2 4.788469318878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996126847713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829807694396e-1 5.167096184174e-1 4.548192316184e-1 7.630971174464e-1 4.445698260527e-1 4.965269690813e-1 1.723105125453e-1 5.011480339458e-1 4.764330529571e-2 3.504097165576e-2 1.921983488557e-3 3.276886705079e-2 4.658964167498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000943173640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835098329733e-1 5.143966195735e-1 4.528313891907e-1 7.645085924654e-1 4.478014090980e-1 4.917120177758e-1 1.769059489116e-1 5.044882334971e-1 4.584362786156e-2 3.405876158563e-2 3.548789689423e-3 3.362931017850e-2 4.770864083927e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997812049271e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873529741829e-1 5.137493616616e-1 4.507204484046e-1 7.645276655332e-1 4.530991164301e-1 5.037482055019e-1 1.685586002162e-1 4.924683535078e-1 4.843718319991e-2 3.500866247040e-2 2.877186796875e-3 3.219244746541e-2 4.507184389987e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001079941303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.872618528738e-1 5.133428772937e-1 4.488777295654e-1 7.706949489016e-1 4.552832074795e-1 5.039116796849e-1 1.684124174399e-1 4.903916159974e-1 4.835002226310e-2 3.540000537190e-2 2.135236182973e-3 3.174213231370e-2 4.527621593542e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991882137788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803203662309e-1 5.169169181055e-1 4.512595181453e-1 7.462972709761e-1 4.465372197287e-1 5.023133421639e-1 1.886721928988e-1 4.944416534525e-1 4.878934499771e-2 3.552425412586e-2 3.679602580859e-3 3.160140704428e-2 4.552904733790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013622449718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925984419280e-1 5.097124471459e-1 4.839659639287e-1 7.411507420098e-1 4.411992258815e-1 4.609323431251e-1 2.001261518505e-1 5.219598068651e-1 4.533162501548e-2 2.451683464970e-2 8.370503387777e-3 3.584230375174e-2 4.791606017874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999689215692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783527149351e-1 5.180393803219e-1 4.458097786277e-1 7.605804894602e-1 4.457992459282e-1 5.021528579895e-1 1.757930978972e-1 5.066289425242e-1 4.725548128625e-2 3.339017855212e-2 2.261830125736e-3 3.600795768972e-2 4.761726035445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993010847272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802949259174e-1 5.187063897915e-1 4.472320335137e-1 7.459112784542e-1 4.474772395633e-1 4.997726561964e-1 1.835181340970e-1 5.057066697693e-1 4.706327253262e-2 3.291195201618e-2 4.130860930210e-3 3.290700760170e-2 4.737842688899e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014606965700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991327019813e-1 5.056129062266e-1 4.964042045667e-1 7.352292518157e-1 4.477176264735e-1 4.499196770414e-1 2.043796399634e-1 5.149565997468e-1 4.488064865783e-2 2.425317695624e-2 9.972640948076e-3 3.507645640399e-2 4.707143491873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994577555224e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763708379967e-1 5.188572179211e-1 4.498389366235e-1 7.421298612511e-1 4.423409953798e-1 5.039284712800e-1 1.921593563807e-1 5.019887090142e-1 4.843921739054e-2 3.516341616127e-2 4.759784098930e-3 3.276787447313e-2 4.583287725262e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991572172082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763152513659e-1 5.214849871735e-1 4.408705353517e-1 7.497999336848e-1 4.429267260797e-1 5.053679040554e-1 1.781567921000e-1 5.116153012024e-1 4.766032691496e-2 3.279204510170e-2 2.656676804029e-3 3.382777519649e-2 4.809791705123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998437767062e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749096174868e-1 5.205262279399e-1 4.497227870183e-1 7.507406716928e-1 4.389247681824e-1 5.003861447676e-1 1.801433701986e-1 5.138313825918e-1 4.731888358436e-2 3.242227773132e-2 2.699830815782e-3 3.869155176703e-2 4.812025328577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024333449258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061944665276e-1 5.003312569174e-1 4.846382718968e-1 7.668862300351e-1 4.519834047391e-1 4.597739022624e-1 1.844953463168e-1 5.080370591974e-1 4.546843802996e-2 2.548784615892e-2 8.057041137069e-3 3.557109827055e-2 4.740908776876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996001121139e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787389751375e-1 5.183217927749e-1 4.490543375279e-1 7.581237152044e-1 4.457284764106e-1 5.000604937259e-1 1.789574843072e-1 5.037590183578e-1 4.683407996777e-2 3.396479570460e-2 2.513064708489e-3 3.252927233574e-2 4.741561497595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996087218736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828323391388e-1 5.164866776193e-1 4.485094564962e-1 7.599137070512e-1 4.495309732856e-1 5.013727537729e-1 1.760534726809e-1 4.991295540140e-1 4.769867834693e-2 3.357278014624e-2 3.123802811408e-3 3.140678706690e-2 4.645623630594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003052836140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841481664104e-1 5.150181699337e-1 4.553734701610e-1 7.520918078189e-1 4.473874979875e-1 4.981539398352e-1 1.796012780973e-1 5.030199499910e-1 4.820556283954e-2 3.292181191056e-2 3.718193469255e-3 3.693667161742e-2 4.647631606791e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021881451820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039392242337e-1 5.030656418181e-1 4.944306525057e-1 7.516174507146e-1 4.539800813532e-1 4.517476486139e-1 1.941058093791e-1 5.086288845137e-1 4.471187242241e-2 2.399762747249e-2 9.132141020363e-3 3.531486589450e-2 4.720955187842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995147744896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816228749437e-1 5.165352667200e-1 4.520161349828e-1 7.533660793754e-1 4.452451716358e-1 5.018552702390e-1 1.805529627246e-1 4.994639615531e-1 4.813624595927e-2 3.467724360510e-2 3.527389381594e-3 3.198944445469e-2 4.615969932081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995900512783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834180237974e-1 5.167361592173e-1 4.502963596871e-1 7.640412370770e-1 4.531401455320e-1 4.974698485864e-1 1.699968765579e-1 4.993631083125e-1 4.675168933463e-2 3.276387926240e-2 2.183587595867e-3 3.235007019915e-2 4.738952762307e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992834475587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791267595412e-1 5.187242696188e-1 4.510819530722e-1 7.520875848161e-1 4.490837569491e-1 4.952193648451e-1 1.809836516430e-1 5.025641229798e-1 4.736416948410e-2 3.223542699819e-2 3.968051140834e-3 3.376312462796e-2 4.663223987033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995888498483e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807727898396e-1 5.165161395736e-1 4.658378701401e-1 7.459013368580e-1 4.466790202369e-1 4.862946957298e-1 1.917500088623e-1 4.959265314057e-1 4.781470648173e-2 3.384032680749e-2 6.152389479863e-3 3.325117280752e-2 4.515151026063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011597487842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939832508122e-1 5.087502895222e-1 4.790625245266e-1 7.505580242169e-1 4.500224315064e-1 4.626614668149e-1 1.929759951749e-1 5.129378939915e-1 4.502197432411e-2 2.561056029546e-2 8.018961470510e-3 3.419198758715e-2 4.780212759956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996005074537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.810633303768e-1 5.171595968490e-1 4.468976245666e-1 7.497718307191e-1 4.530414369022e-1 5.046417588754e-1 1.817269394679e-1 4.967737950198e-1 4.769149590991e-2 3.428454173218e-2 3.959616181095e-3 3.304035231245e-2 4.595275562485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997637935828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814268580705e-1 5.171797304229e-1 4.482180071535e-1 7.688348139769e-1 4.509055364896e-1 5.028369644902e-1 1.692950700403e-1 4.968726629574e-1 4.840523307186e-2 3.367126558458e-2 1.973033138617e-3 3.179208279408e-2 4.622667763691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001462241953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762795827044e-1 5.197053495689e-1 4.539899628895e-1 7.564497812896e-1 4.491705816168e-1 4.922448768465e-1 1.825486180641e-1 5.037024123389e-1 4.616336202152e-2 3.559841307483e-2 3.587053798101e-3 3.409030427525e-2 4.793194346443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003697716421e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.846587487962e-1 5.145877309711e-1 4.534955584925e-1 7.571484213116e-1 4.545440302602e-1 4.917935792546e-1 1.793190131879e-1 5.014394003389e-1 4.617761763461e-2 3.278928493865e-2 3.914069930427e-3 3.633624200000e-2 4.749401930428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994863826132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779725434637e-1 5.185383437798e-1 4.455211025296e-1 7.510199677120e-1 4.387672317293e-1 5.066273967192e-1 1.814755834011e-1 5.075360566321e-1 4.821972088264e-2 3.402448018582e-2 2.995028102696e-3 3.552131408131e-2 4.664505691268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017134648842e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970038589721e-1 5.077453383863e-1 4.394511050142e-1 7.617635165701e-1 4.708750982750e-1 5.125575861872e-1 1.844458133433e-1 4.810035930480e-1 4.835447825021e-2 3.419153498969e-2 5.365217324490e-3 2.708868172014e-2 4.728882676126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985777165898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889896825915e-1 5.872939983518e-1 3.879825198828e-1 5.840740405855e-1 3.879753039174e-1 5.495915457666e-1 2.949296821121e-1 5.211698530270e-1 5.200660483515e-2 5.972627596579e-2 6.103356661314e-2 5.727355061477e-2 5.373054163490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018522540338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941477690745e-1 5.087064458533e-1 4.891625308109e-1 7.439325734898e-1 4.497002137203e-1 4.574145395225e-1 1.994081876031e-1 5.116835618548e-1 4.510602674095e-2 2.416347907346e-2 8.936764833103e-3 3.870126971508e-2 4.745917804584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013840049624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.897588578008e-1 5.134465701507e-1 4.696814428098e-1 7.667457410293e-1 4.357689886154e-1 4.759344527840e-1 1.716920090519e-1 5.254200936320e-1 4.701560146445e-2 2.610507518202e-2 3.950834725476e-3 3.871514221089e-2 4.960524016751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978117742985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948723364572e-1 5.862659622929e-1 3.776127953901e-1 5.804647690278e-1 3.956530035610e-1 5.504020287624e-1 2.914727352219e-1 5.214885744929e-1 5.010559872741e-2 6.111873484029e-2 6.384144177894e-2 5.142452281050e-2 5.339523962178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016300357670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952353797753e-1 5.079883091554e-1 4.458271596803e-1 7.573900870307e-1 4.793598408834e-1 5.061267068378e-1 1.902998126513e-1 4.736544076812e-1 4.675984113581e-2 3.387296880414e-2 6.845120605636e-3 2.607365174649e-2 4.686707168239e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012232050285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929068182723e-1 5.090080057910e-1 4.623443920167e-1 7.600759116533e-1 4.605339428345e-1 4.959979170013e-1 1.876303059914e-1 4.825955125633e-1 4.826361439114e-2 3.092287120228e-2 7.717170119040e-3 2.868024953693e-2 4.555533891160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995180348822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786142044613e-1 5.187813391524e-1 4.405287513479e-1 7.520367268575e-1 4.538715680042e-1 5.032599466617e-1 1.776740880806e-1 5.052981095577e-1 4.596600070259e-2 3.307617359657e-2 2.929386922024e-3 3.407622058633e-2 4.906783289111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995726139060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798695994715e-1 5.175108248069e-1 4.409711978570e-1 7.528265873578e-1 4.604532391905e-1 5.026346438860e-1 1.799880725248e-1 4.981356008137e-1 4.550015276637e-2 3.333614530358e-2 4.041051164609e-3 3.224693908653e-2 4.821208483038e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014608075760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.002769013955e-1 5.070807169871e-1 4.609648753879e-1 7.506784634875e-1 4.621684007664e-1 5.089714991546e-1 1.852266421920e-1 4.767981186283e-1 4.970522852404e-2 3.523283292270e-2 5.680445653643e-3 2.709097005467e-2 4.473298060549e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039538338622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.115828167742e-1 5.036725304294e-1 4.804645448276e-1 7.607790848814e-1 4.989891596760e-1 4.874595936885e-1 1.868543346253e-1 4.494238152996e-1 4.814919906942e-2 2.897667341602e-2 1.305467110755e-2 2.447796647501e-2 4.565394835170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974306951334e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972664499258e-1 5.873335212254e-1 4.196934623360e-1 5.488076282754e-1 3.965228416998e-1 5.052240773802e-1 2.890851144815e-1 5.548544135081e-1 4.968881968898e-2 4.257384121667e-2 7.158028159745e-2 6.401706251293e-2 4.765943748517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997026849264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.973480941895e-1 5.829595717523e-1 3.764239061295e-1 6.091538256368e-1 4.059553144691e-1 5.108305436123e-1 2.881622510590e-1 5.407136330724e-1 6.116138080298e-2 6.638869166072e-2 5.023652879830e-2 5.765768123045e-2 5.003542685055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023823584026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014230145972e-1 5.057361028036e-1 4.603474073941e-1 7.614594190721e-1 4.545074725340e-1 5.062524108013e-1 1.772718808073e-1 4.921126635707e-1 4.938319457575e-2 3.460169627669e-2 3.183874621140e-3 3.006072134335e-2 4.748372562834e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991951863179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016132142402e-1 5.797149970871e-1 4.106053957450e-1 5.935718935329e-1 3.765004851749e-1 5.308244097403e-1 2.977674384324e-1 5.222177985604e-1 5.262086769618e-2 5.453886965207e-2 5.829715427766e-2 6.024846713120e-2 5.343087190922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980985150989e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914241398162e-1 5.864941025760e-1 3.819078404697e-1 5.563868177671e-1 4.251725687250e-1 5.425555622451e-1 3.060932347313e-1 5.060779686852e-1 4.664261483808e-2 6.510805763214e-2 6.820457505364e-2 5.087201034438e-2 5.404565810563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019869371727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007921646297e-1 5.050326807275e-1 4.615873678727e-1 7.699372209764e-1 4.534778184821e-1 4.800750032730e-1 1.768492738900e-1 5.095121671910e-1 4.635991873957e-2 2.714616713949e-2 4.679480622488e-3 3.527459060643e-2 4.914551757687e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994946488936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795022337892e-1 5.169362398332e-1 4.567992283908e-1 7.545093163856e-1 4.414340063880e-1 4.950445344795e-1 1.798181671441e-1 5.062351360689e-1 4.749874601345e-2 3.073203522254e-2 3.445827325771e-3 3.645842174314e-2 4.653259615207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977851165143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.896366420129e-1 5.894906529307e-1 3.929457115162e-1 5.532254448715e-1 4.196166499610e-1 5.445414448890e-1 2.952697196055e-1 5.152612279369e-1 4.688747586371e-2 5.956586654226e-2 6.992923828365e-2 4.954205982492e-2 5.193903090432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998244937561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022965236469e-1 5.787956106582e-1 3.946841662271e-1 6.056885850183e-1 3.954671335404e-1 5.348809685886e-1 2.910427326966e-1 5.130995372317e-1 5.217584442581e-2 5.945643683238e-2 5.488504677792e-2 5.914744105285e-2 5.662491086384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019109218837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020086205620e-1 5.034952902840e-1 4.874954126198e-1 7.588288364486e-1 4.516735759841e-1 4.554332448125e-1 1.872729309922e-1 5.123528400854e-1 4.540101228345e-2 2.536338756523e-2 6.826432899012e-3 3.509955539336e-2 4.785807890719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995518194220e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.855451843256e-1 5.152852655311e-1 4.525782976800e-1 7.533291500162e-1 4.497485120122e-1 4.946107243253e-1 1.785914249966e-1 5.032214533070e-1 4.663596612966e-2 3.169113004739e-2 3.742353264126e-3 3.356284989843e-2 4.697588268678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974360254499e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869366504820e-1 5.911409956246e-1 4.059068873776e-1 5.567882718746e-1 3.937878594798e-1 5.374475169951e-1 2.985350235175e-1 5.259066387426e-1 4.828932753484e-2 5.696354894923e-2 6.837557868285e-2 5.351192652700e-2 5.077002871151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.026999647155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035082317562e-1 5.073557704525e-1 4.322169568892e-1 7.739567110903e-1 5.060963285552e-1 5.208283450601e-1 1.719917103346e-1 4.512450093277e-1 4.903148432802e-2 3.227867741834e-2 8.969462555957e-3 2.310531708167e-2 4.641564230554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995632573454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790485997772e-1 5.173580860044e-1 4.563243782654e-1 7.474049869507e-1 4.404134970390e-1 5.058831123313e-1 1.845481360641e-1 4.983163928300e-1 4.979985968047e-2 3.601445412491e-2 2.951927226330e-3 3.228965189892e-2 4.527949126139e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989749364109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786549656644e-1 5.184583819238e-1 4.484332988250e-1 7.525037971901e-1 4.434539655170e-1 5.031647322973e-1 1.770664870703e-1 5.048799609421e-1 4.754290885580e-2 3.298252017646e-2 3.026061874854e-3 3.315530850771e-2 4.642697526458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035739787638e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.192464124150e-1 4.963856311417e-1 4.789818321671e-1 7.467021859984e-1 4.858350327184e-1 4.829942454538e-1 2.038988853538e-1 4.624136179277e-1 4.762187162791e-2 2.580319132540e-2 1.386384567248e-2 2.754604210222e-2 4.444699373452e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985098896350e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.835371974157e-1 5.880467961547e-1 3.881266335420e-1 5.871213903624e-1 3.968233620153e-1 5.370881112683e-1 3.023774372465e-1 5.135145267305e-1 5.058798952178e-2 6.309427851435e-2 5.799915217367e-2 5.897471236688e-2 5.780730903774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021688458107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.043037447155e-1 5.035460373501e-1 4.712303021311e-1 7.632249521240e-1 4.588143300707e-1 4.706176927849e-1 1.821805021163e-1 5.057541991788e-1 4.593664938447e-2 2.688892672326e-2 5.362053081882e-3 3.509541490259e-2 4.873365354282e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017203867022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993437100640e-1 5.051738841811e-1 4.675434180496e-1 7.547825158112e-1 4.475129348070e-1 4.921328679079e-1 1.924927670803e-1 4.962210837075e-1 4.789391565286e-2 3.057988955090e-2 6.262158001925e-3 3.138089491107e-2 4.588382729640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011436592043e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917646279481e-1 5.096750805216e-1 4.606154261556e-1 7.512234387660e-1 4.505277097190e-1 4.938363404816e-1 1.972687342324e-1 4.930577660169e-1 4.786601017881e-2 3.065513944851e-2 7.828985141297e-3 3.109184570280e-2 4.602548773039e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992147179036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.986573914668e-1 5.797116469483e-1 4.070181109517e-1 5.785060011469e-1 3.989183585575e-1 4.740148570475e-1 3.032321049956e-1 5.645787304099e-1 5.278321866718e-2 4.806892254028e-2 6.866350654806e-2 6.684831045667e-2 5.114601929978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994937276720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053732411528e-1 5.768220945793e-1 3.943020992224e-1 6.052997100359e-1 4.073884021111e-1 4.754488924094e-1 2.933580808192e-1 5.525949470386e-1 5.636499754944e-2 5.511017930082e-2 5.933343755844e-2 6.248346727160e-2 5.105772767079e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008924888968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930854500094e-1 5.091290574599e-1 4.583799000338e-1 7.524792701363e-1 4.483548678830e-1 4.980072026748e-1 1.939639663375e-1 4.916533440827e-1 4.834087014462e-2 3.267709390501e-2 6.262355806595e-3 3.083177640708e-2 4.575973408735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014319652279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885577713641e-1 5.133966543233e-1 4.695351036744e-1 7.546229149778e-1 4.446804382341e-1 4.768758106299e-1 1.848729458329e-1 5.196726555829e-1 4.594295000005e-2 2.586893084640e-2 5.596344164409e-3 3.578017994246e-2 4.891695270589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998365024249e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759008972089e-1 5.202969101479e-1 4.325948492665e-1 7.547383293146e-1 4.485570677958e-1 5.111787714545e-1 1.805687094428e-1 5.067821178799e-1 4.717906679440e-2 3.397105512434e-2 2.967078943854e-3 3.503897162611e-2 4.859119924985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994636363807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765502582039e-1 5.199950374998e-1 4.476311336698e-1 7.518211590848e-1 4.434815195630e-1 4.991045022431e-1 1.812598537807e-1 5.078834885732e-1 4.652269835950e-2 3.364733226742e-2 3.655731437517e-3 3.464003780211e-2 4.844361132173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017812264262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972934180660e-1 5.067773196680e-1 4.669746160472e-1 7.628806307986e-1 4.476187814144e-1 4.783804127256e-1 1.824195054416e-1 5.138766209113e-1 4.607501431221e-2 2.657612721600e-2 5.427283523846e-3 3.488700297131e-2 4.862553116646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994098642313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774687334507e-1 5.197167050643e-1 4.464147243627e-1 7.531786871411e-1 4.434852412583e-1 5.069076114846e-1 1.775561724827e-1 5.045172269485e-1 4.821386751495e-2 3.404152265738e-2 2.418832966498e-3 3.335787079607e-2 4.682144618474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993274769901e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763614044632e-1 5.196384173191e-1 4.456498808539e-1 7.516047299925e-1 4.392810427730e-1 5.035460727526e-1 1.799191139628e-1 5.122929444514e-1 4.749888536942e-2 3.332234614329e-2 2.736276346411e-3 3.391526123384e-2 4.750839423923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998149766462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787347212600e-1 5.178045453858e-1 4.488622945542e-1 7.615305904029e-1 4.459616242041e-1 5.011119484665e-1 1.751519401451e-1 5.045098573688e-1 4.694081135999e-2 3.312309030691e-2 2.355378629977e-3 3.469453244096e-2 4.736843193689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997007059758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815900349086e-1 5.169779433734e-1 4.452185205901e-1 7.617422896233e-1 4.429383600873e-1 5.060969228559e-1 1.711048118703e-1 5.079300722612e-1 4.680074647267e-2 3.272601898061e-2 1.720635187772e-3 3.427003592116e-2 4.789066762517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020353392946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995810156243e-1 5.054224235486e-1 4.670479321894e-1 7.593660654707e-1 4.615235517016e-1 5.011897897693e-1 1.831890370478e-1 4.791039577926e-1 4.951107802131e-2 3.511245307293e-2 5.925451664730e-3 2.815442079412e-2 4.522621624872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993640251746e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771179250684e-1 5.184675136495e-1 4.366340359135e-1 7.514917851805e-1 4.573395871585e-1 5.117276398141e-1 1.820890056228e-1 4.943343536145e-1 4.704514883028e-2 3.593735460770e-2 3.447560246731e-3 3.087989592117e-2 4.712844611846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017663923030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991837431438e-1 5.057174217811e-1 4.534740398879e-1 7.499932947638e-1 4.844067016680e-1 5.067968297591e-1 1.918410290663e-1 4.651335497594e-1 4.756850991597e-2 3.313427221408e-2 7.361616802087e-3 2.732341320466e-2 4.572950106341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996335614813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016974069786e-1 5.800606509520e-1 3.869026996776e-1 6.082495883894e-1 3.959073976345e-1 5.102246415539e-1 2.926237807327e-1 5.391831028469e-1 6.075057910745e-2 6.544207782280e-2 5.188614674017e-2 5.310121231339e-2 5.030633006393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014710974330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954218363293e-1 5.096618551003e-1 4.612953768425e-1 7.529868798035e-1 4.617552548029e-1 5.025402297123e-1 1.848697824186e-1 4.841268233444e-1 4.800231957450e-2 3.377299688402e-2 6.128547351730e-3 2.751018203682e-2 4.663889012879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983646156817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.923918092233e-1 5.845776425179e-1 4.057650956506e-1 5.791033351183e-1 3.964788293548e-1 5.053340898755e-1 2.907116207291e-1 5.494830658523e-1 5.469659240228e-2 5.429613673217e-2 6.185075147028e-2 6.173711057444e-2 4.722007731588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994735432212e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.044210095772e-1 5.789716618913e-1 4.121320727009e-1 5.905475265520e-1 3.935756483971e-1 5.053545074322e-1 2.905348874833e-1 5.406910677449e-1 5.545259259787e-2 5.656634811358e-2 6.111081448319e-2 5.769689166765e-2 4.768040357130e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018768209261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008600674066e-1 5.039912224092e-1 4.607458062835e-1 7.527255474913e-1 4.853270013644e-1 4.982289919604e-1 1.923646321095e-1 4.641702427361e-1 4.710061529468e-2 3.143818314187e-2 8.299289316114e-3 2.798977419906e-2 4.552683554873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993590959385e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828693273545e-1 5.165009878647e-1 4.493791386509e-1 7.570453115872e-1 4.436214346023e-1 5.017313588617e-1 1.745147002445e-1 5.072603627606e-1 4.719711877341e-2 3.130129371418e-2 2.692173240976e-3 3.232945802780e-2 4.714829370176e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993747129138e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803586989305e-1 5.173805061483e-1 4.382156216302e-1 7.533981911150e-1 4.517211847211e-1 5.059745230739e-1 1.799473100041e-1 5.033271893725e-1 4.600277790156e-2 3.281208852185e-2 3.143055443129e-3 3.299100967504e-2 4.847497260109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994725558450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811848547029e-1 5.179699540441e-1 4.421719356364e-1 7.533250313462e-1 4.533924371356e-1 5.025188928936e-1 1.768777612953e-1 5.034797068695e-1 4.577175368267e-2 3.301166374447e-2 3.017998851375e-3 3.308515623330e-2 4.891841201408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994459384833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795834822791e-1 5.178554395268e-1 4.488811700247e-1 7.549159076353e-1 4.439934222995e-1 5.058904417716e-1 1.768897235051e-1 5.021460747128e-1 4.815613252833e-2 3.366067385369e-2 2.676022961432e-3 3.330467777257e-2 4.650621596221e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994207143687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839630122289e-1 5.157330597794e-1 4.499071590787e-1 7.609811285200e-1 4.454589444487e-1 4.975831936160e-1 1.724082023304e-1 5.070493988817e-1 4.650782349472e-2 3.193724179591e-2 2.340877286058e-3 3.264431142764e-2 4.769279079887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995390292798e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818087664342e-1 5.169155483797e-1 4.447052340514e-1 7.595905397696e-1 4.489730439073e-1 5.069864094461e-1 1.724648717114e-1 5.029618698157e-1 4.748713019930e-2 3.230276328627e-2 1.877207750062e-3 3.213725830325e-2 4.717964974322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994838373391e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805978713183e-1 5.169127365708e-1 4.483390412229e-1 7.575447675730e-1 4.462974779721e-1 5.031688728733e-1 1.765490702791e-1 5.020015665116e-1 4.774540115376e-2 3.297606899671e-2 2.341671546612e-3 3.366726842138e-2 4.669655895108e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018675508300e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985587743256e-1 5.076653113650e-1 4.766128363064e-1 7.595613463583e-1 4.499458830044e-1 4.685290508985e-1 1.812670776789e-1 5.145856189995e-1 4.553783354505e-2 2.552904844667e-2 5.108525220041e-3 3.661078217977e-2 4.916341997172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997188438049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779536877874e-1 5.187125327902e-1 4.458787277759e-1 7.543243696422e-1 4.484442094870e-1 5.058729353957e-1 1.786713704977e-1 5.027857531087e-1 4.809390239542e-2 3.343214565292e-2 2.682005407459e-3 3.378181409756e-2 4.655498401053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995708388751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812159309480e-1 5.168413649512e-1 4.496384749602e-1 7.591160432787e-1 4.433234475028e-1 5.028663682293e-1 1.751232955219e-1 5.036665597230e-1 4.805400677533e-2 3.383855987358e-2 2.339258911190e-3 3.307024610381e-2 4.661483197173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019656547710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.982953520823e-1 5.073795192084e-1 4.486736084321e-1 7.617414048376e-1 4.808297166186e-1 5.038876750958e-1 1.815644671673e-1 4.756597198067e-1 4.758584595704e-2 3.370961887790e-2 5.414010860049e-3 2.781311171248e-2 4.710249705340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992950370587e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978494064553e-1 5.839623858924e-1 3.919202035696e-1 5.859007625794e-1 4.075512005685e-1 5.389963554365e-1 2.909482688810e-1 5.125858197544e-1 4.930153684517e-2 6.219015869054e-2 6.078578386401e-2 5.658559268182e-2 5.437289536790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997117890561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767124491596e-1 5.188271821043e-1 4.497848748726e-1 7.580467508635e-1 4.436251567051e-1 4.992345260965e-1 1.798272899963e-1 5.051233171274e-1 4.749164521098e-2 3.378496828021e-2 2.479519291614e-3 3.511526431139e-2 4.706494654126e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008267473948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885372943001e-1 5.137443723380e-1 4.670739246027e-1 7.581585081121e-1 4.416734611225e-1 4.742396363157e-1 1.808344160020e-1 5.223415770647e-1 4.603758806542e-2 2.584267044152e-2 5.213485865683e-3 3.526908020907e-2 4.930145950863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974145742998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924337152271e-1 5.882511442808e-1 3.914939936547e-1 5.812790045793e-1 3.858401841894e-1 5.485960559508e-1 2.811594870804e-1 5.269924188075e-1 5.036254541267e-2 5.714239745154e-2 6.115568516917e-2 5.739604797155e-2 5.204306322280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036656344309e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.141721000664e-1 4.988007671476e-1 4.723748699892e-1 7.735477809863e-1 4.716347122555e-1 4.729450109278e-1 1.778036603844e-1 4.952779298835e-1 4.635469692168e-2 2.704199642531e-2 8.494248225768e-3 2.954133707661e-2 4.866723401859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020339871805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959999332361e-1 5.085430879926e-1 4.465324644529e-1 7.698746565158e-1 4.668076104879e-1 5.018079935283e-1 1.738029922020e-1 4.914524891254e-1 4.737854767120e-2 3.627507097380e-2 4.433684310168e-3 2.951045072123e-2 4.792089058709e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006116578893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833448580132e-1 5.137052444839e-1 4.442377882225e-1 7.742438631382e-1 4.533660479234e-1 5.001511904449e-1 1.712736155942e-1 4.999132662902e-1 4.662273813683e-2 3.437883570347e-2 1.597272356691e-3 3.561949332750e-2 4.766236525781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000063742168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794184629510e-1 5.165754562874e-1 4.478831081797e-1 7.534755748638e-1 4.538807166682e-1 4.984074416909e-1 1.821038012467e-1 5.003293594044e-1 4.662506346889e-2 3.510083173527e-2 2.744457992821e-3 3.594381985941e-2 4.757564781954e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993068477836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781063318161e-1 5.192272897880e-1 4.463848269642e-1 7.519537364917e-1 4.439642348898e-1 5.082188088506e-1 1.789591019359e-1 5.006660470992e-1 4.907204103425e-2 3.380396774346e-2 2.449054337701e-3 3.412976427281e-2 4.613327261188e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985117036444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903505129809e-1 5.864111607639e-1 3.863906405534e-1 5.855522526392e-1 3.969658584313e-1 5.463588182826e-1 2.915431133108e-1 5.190891642650e-1 4.990903403007e-2 6.207085731477e-2 6.103934842070e-2 5.495352177964e-2 5.448275367129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980831185853e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944067528318e-1 5.855121357328e-1 3.941651988973e-1 5.839843689307e-1 3.894293664210e-1 5.440116651547e-1 2.884751428617e-1 5.210083263564e-1 5.074771430529e-2 5.788613790234e-2 6.231084132051e-2 5.684439521486e-2 5.204913992352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014021226760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934762297152e-1 5.106428099765e-1 4.754459833688e-1 7.584736056975e-1 4.468055321842e-1 4.669590741978e-1 1.831075705482e-1 5.181533765197e-1 4.587952073646e-2 2.532604347594e-2 5.832378970637e-3 3.519137195697e-2 4.872772941168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996829185316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801361466702e-1 5.174242382956e-1 4.476836572275e-1 7.561108773036e-1 4.478344872488e-1 5.031847930865e-1 1.777536571171e-1 5.028979365322e-1 4.778664474144e-2 3.312364408148e-2 2.455680584569e-3 3.372180809445e-2 4.671561433256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997364459570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793105463573e-1 5.186096108023e-1 4.416831718684e-1 7.570633795073e-1 4.442970475675e-1 5.076762361136e-1 1.759941160349e-1 5.088568236061e-1 4.716856233783e-2 3.291055995519e-2 2.011918277843e-3 3.337908490777e-2 4.840340223352e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011710970874e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919382936502e-1 5.106991199044e-1 4.429535660051e-1 7.533626615249e-1 4.754132162070e-1 5.109569897267e-1 1.850904889401e-1 4.801914739743e-1 4.765835891698e-2 3.328531215757e-2 5.784559513107e-3 2.754024825254e-2 4.683668210136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994761750475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795808225524e-1 5.180859522601e-1 4.496422183218e-1 7.546551699999e-1 4.402797111873e-1 5.069166222799e-1 1.765931389254e-1 5.045911008077e-1 4.843817846161e-2 3.351341385338e-2 2.552225025118e-3 3.340418855481e-2 4.650900824584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994424551718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838582378455e-1 5.167704735756e-1 4.423244466355e-1 7.513836596189e-1 4.566658014497e-1 5.009947367935e-1 1.790988702935e-1 5.002461757615e-1 4.541986666457e-2 3.285567147702e-2 3.614628340334e-3 3.257466395585e-2 4.861731930692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976220239239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946568530649e-1 5.865061830703e-1 4.300880917704e-1 5.492237613450e-1 3.863049202639e-1 4.971145097901e-1 2.954916424158e-1 5.597294273175e-1 5.011090535806e-2 4.358695782450e-2 7.225212832517e-2 6.445327488117e-2 4.670158381173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018048145771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919784605835e-1 5.128929598331e-1 4.669129331313e-1 7.577616339849e-1 4.703186891418e-1 4.954965521616e-1 1.822471659937e-1 4.790250811587e-1 4.748142499397e-2 3.222432276351e-2 7.053776436636e-3 2.774300303923e-2 4.691214254903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998539705258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776123043509e-1 5.194507702990e-1 4.468568415293e-1 7.581969767934e-1 4.451714450482e-1 5.043341334912e-1 1.763286545655e-1 5.064299575688e-1 4.769613334575e-2 3.401454100595e-2 2.341215843205e-3 3.259851962005e-2 4.750821179708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001897236296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826406837649e-1 5.149389784660e-1 4.552498431703e-1 7.602754858926e-1 4.428415575417e-1 4.978036815207e-1 1.810607834040e-1 5.028348706516e-1 4.753010139934e-2 3.377089910133e-2 3.581615204529e-3 3.319860713355e-2 4.617012904568e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995191831091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789065125499e-1 5.176713427782e-1 4.433646573898e-1 7.539294438095e-1 4.541749251250e-1 5.046662097094e-1 1.803193272211e-1 4.968494997304e-1 4.724036489428e-2 3.509051525660e-2 3.268851865890e-3 3.279959207926e-2 4.691058868118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020276686984e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961812032600e-1 5.071948039964e-1 4.632700432887e-1 7.716047919666e-1 4.515464894755e-1 5.028476398061e-1 1.763614711195e-1 4.880405927855e-1 4.967910822561e-2 3.352027387514e-2 5.270902553565e-3 2.895260413081e-2 4.580676250118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002313554001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833360879416e-1 5.158090821263e-1 4.535770984411e-1 7.638471503120e-1 4.417256315681e-1 5.061189763424e-1 1.711728303630e-1 5.008794990493e-1 4.950177508257e-2 3.666149197703e-2 1.688589682471e-3 3.253612181208e-2 4.545921930297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997407123147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770695611082e-1 5.189229186955e-1 4.503594608499e-1 7.556008204875e-1 4.486405822698e-1 4.976060992766e-1 1.783088637218e-1 5.057021227649e-1 4.656661562129e-2 3.472204250977e-2 3.196521045052e-3 3.302979480600e-2 4.768171999106e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016487834868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928304347166e-1 5.102863602410e-1 4.462813137541e-1 7.586735779529e-1 4.787556068929e-1 5.081418649343e-1 1.824901887581e-1 4.774492020042e-1 4.780145187669e-2 3.393630052910e-2 5.750218937963e-3 2.700418871159e-2 4.708712555838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999331772293e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.818615319069e-1 5.168355285290e-1 4.456395592308e-1 7.643109250631e-1 4.506797832914e-1 5.010040714900e-1 1.729318383548e-1 5.026111547987e-1 4.673112194488e-2 3.344124369843e-2 1.823039322445e-3 3.343274198522e-2 4.802923267739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997880493133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839227521379e-1 5.148715489143e-1 4.440679021018e-1 7.648024442515e-1 4.525310369610e-1 5.017572659612e-1 1.724659108620e-1 5.014061338973e-1 4.659609098405e-2 3.288286841929e-2 2.325787091975e-3 3.291440050715e-2 4.733635104357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997853900398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813236753579e-1 5.166958294860e-1 4.479812907124e-1 7.541225444321e-1 4.432475363120e-1 5.022954149610e-1 1.803032007004e-1 5.081689993200e-1 4.736019708745e-2 3.151915616854e-2 3.105740038099e-3 3.458307144685e-2 4.714724437524e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988194945721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940028026264e-1 5.852812639318e-1 3.963080461307e-1 5.940832370250e-1 3.846902531093e-1 5.410527364506e-1 2.876587342308e-1 5.225944924119e-1 5.132235879402e-2 5.917552734467e-2 5.810302610149e-2 5.982784523906e-2 5.409462232489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974787701541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937535300067e-1 5.865953489956e-1 3.794733349175e-1 5.797361226229e-1 3.998835502469e-1 5.516497372785e-1 2.840636749512e-1 5.226787343982e-1 4.858206351848e-2 6.085367659642e-2 6.372339724916e-2 5.109659097119e-2 5.269793978855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014183841819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916884482655e-1 5.104308178573e-1 4.617480962489e-1 7.676862113885e-1 4.484814716348e-1 4.803246039973e-1 1.761937959926e-1 5.167245029460e-1 4.642377197393e-2 2.642159948352e-2 4.170108805629e-3 3.443621758391e-2 4.945419564161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996436481447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767588001597e-1 5.190273839648e-1 4.521401527382e-1 7.523561684291e-1 4.422883279635e-1 4.981967893798e-1 1.806499449954e-1 5.083555463727e-1 4.735802312742e-2 3.472316326094e-2 2.905834711518e-3 3.467519229652e-2 4.700115404760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022275476446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997090737025e-1 5.065055784910e-1 4.650059594469e-1 7.647798779129e-1 4.569142636144e-1 4.773257434674e-1 1.772825312625e-1 5.111844006570e-1 4.615827410584e-2 2.638849201304e-2 4.030734499851e-3 3.708323986256e-2 4.990730741063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016385370782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.968001851377e-1 5.084698106029e-1 4.434703519248e-1 7.649722123656e-1 4.694175011076e-1 5.101030069654e-1 1.767517410463e-1 4.840888700397e-1 4.878227205210e-2 3.349094028064e-2 3.726882469557e-3 2.922456854778e-2 4.708702824234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997254986302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791389535200e-1 5.175490917971e-1 4.501599386935e-1 7.615930865333e-1 4.401306152408e-1 5.044299896255e-1 1.762484993226e-1 5.042432019953e-1 4.842085446867e-2 3.422189415752e-2 2.213447688595e-3 3.284280756397e-2 4.606260569507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997806639146e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782152119977e-1 5.183159261806e-1 4.422133256556e-1 7.629941482420e-1 4.481089618599e-1 5.038872210088e-1 1.724293068991e-1 5.076178801261e-1 4.683548429756e-2 3.468140171220e-2 1.690417281692e-3 3.269444832748e-2 4.812290555753e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983988604591e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859280473666e-1 5.873599828234e-1 3.966819890885e-1 5.861243623939e-1 3.845802135987e-1 5.388547111073e-1 2.970753791659e-1 5.222612048707e-1 5.151089781388e-2 6.030266647582e-2 5.985068696520e-2 5.940283542690e-2 5.405562749462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014124485660e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959194241663e-1 5.083189072589e-1 4.518056291092e-1 7.537645759576e-1 4.678399981061e-1 5.020396861065e-1 1.848407421428e-1 4.869117502418e-1 4.748529562680e-2 3.290705641213e-2 5.409503745276e-3 2.935559354560e-2 4.752632324119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992652755960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771513828568e-1 5.195553314494e-1 4.441161443728e-1 7.542574382734e-1 4.445815096528e-1 5.066862299145e-1 1.781624264379e-1 5.050227540348e-1 4.796102027282e-2 3.322695183735e-2 2.530933109563e-3 3.267778308194e-2 4.672285066589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993230462395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763785012259e-1 5.190741966623e-1 4.497433165117e-1 7.533191724494e-1 4.357594506169e-1 5.026120613348e-1 1.806615246396e-1 5.122522923293e-1 4.794378740133e-2 3.258380797394e-2 2.673692540508e-3 3.335476304715e-2 4.687389566252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017536006338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967443334714e-1 5.077951403933e-1 4.455718086242e-1 7.555648109064e-1 4.786710342628e-1 5.077867038405e-1 1.861241034041e-1 4.778235208853e-1 4.743064181123e-2 3.363408355622e-2 6.460094875447e-3 2.688095145666e-2 4.704877885019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976859424924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884316134821e-1 5.875973207705e-1 3.824505318573e-1 5.729697663475e-1 4.032409655059e-1 5.492352475674e-1 2.944929446366e-1 5.187469564201e-1 4.883544544302e-2 6.102911794161e-2 6.535257163808e-2 5.244345289661e-2 5.203349041722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014882294921e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923712587198e-1 5.108324616057e-1 4.644460311689e-1 7.593299683734e-1 4.471416197761e-1 4.809435545479e-1 1.795371969702e-1 5.182248152999e-1 4.634234979947e-2 2.631016163017e-2 4.913079834389e-3 3.554341676975e-2 4.894638042527e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997151797669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787088010952e-1 5.186205325409e-1 4.423127014852e-1 7.553224252671e-1 4.420038872937e-1 5.075401322233e-1 1.799836686921e-1 5.061489474916e-1 4.819016432661e-2 3.318732544412e-2 2.963637479946e-3 3.494948923663e-2 4.722008509274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994023274569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790325231636e-1 5.183575145821e-1 4.438389499445e-1 7.590413165914e-1 4.488408739595e-1 5.071258744669e-1 1.731059939775e-1 5.033472141099e-1 4.739245394215e-2 3.233603126175e-2 2.025287831663e-3 3.241227262049e-2 4.716696811743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999879388036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817677756134e-1 5.165953999091e-1 4.501084405424e-1 7.554998087753e-1 4.478585976286e-1 4.990825240857e-1 1.804100143170e-1 5.049802057298e-1 4.663643369304e-2 3.230411942087e-2 3.318272643607e-3 3.355523064551e-2 4.776256503129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999088835177e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.824821912121e-1 5.157396776810e-1 4.543854374924e-1 7.546315820178e-1 4.439164040251e-1 4.946978363481e-1 1.807416444809e-1 5.070771962513e-1 4.712389916240e-2 3.207248411086e-2 3.954081249754e-3 3.520637001234e-2 4.706003113327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017594845105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988845942835e-1 5.060314015315e-1 4.884022943565e-1 7.439273034616e-1 4.502648369559e-1 4.556440830457e-1 1.965466374828e-1 5.164823527690e-1 4.479476973648e-2 2.440794381767e-2 8.311024118570e-3 3.614937100232e-2 4.774823254314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992114768693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800483574959e-1 5.180571159447e-1 4.407117483318e-1 7.511336042668e-1 4.490848107865e-1 5.032741861767e-1 1.783828190556e-1 5.065646519573e-1 4.591803236864e-2 3.267308263930e-2 2.654870474803e-3 3.449069421033e-2 4.912079498446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995305025023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812031599913e-1 5.172634145073e-1 4.497911274402e-1 7.599914342388e-1 4.432569562128e-1 5.026368249698e-1 1.727722815447e-1 5.066321473270e-1 4.759998673335e-2 3.179954845806e-2 2.282849345295e-3 3.307524487028e-2 4.700004938440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997719344299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834161912903e-1 5.149572562462e-1 4.549131606238e-1 7.551055748948e-1 4.479072480943e-1 4.962388770106e-1 1.809345364564e-1 5.009505657419e-1 4.736572810035e-2 3.130800285200e-2 4.151202739819e-3 3.429236647073e-2 4.617863377762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996904485882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835107770910e-1 5.156544208948e-1 4.489944060068e-1 7.544604436405e-1 4.481235369506e-1 4.987952575201e-1 1.804022363417e-1 5.050352483396e-1 4.668784941846e-2 3.071213288616e-2 4.151371233505e-3 3.325266067628e-2 4.712414488272e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.999899106882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218213084971e0 3.986086258071e-1 1.179813785286e0 1.139684949241e0 1.871805342827e0 1.388925303051e-1 7.522749899453e-2 -7.013742966494e-2 5.355911507806e-3 1.667495415695e-2 1.252128333054e-2 9.580410582010e-3 3.658159537487e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993679320816e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216880591157e0 3.991449603325e-1 1.697900117066e0 1.129329054193e0 1.353397162329e0 -1.541385189869e-2 7.463823755316e-2 9.032533123588e-2 4.045746701748e-3 1.118675352841e-2 1.263609584420e-2 1.476754691168e-2 4.841575862740e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983619349435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201827703573e0 4.082945197810e-1 1.698917004215e0 1.126651080125e0 1.341935747810e0 -1.306938412683e-2 7.600829109422e-2 9.534512343839e-2 3.893521957146e-3 1.140274896951e-2 1.280105667270e-2 1.502049414680e-2 4.591441778703e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993148658544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207383286030e0 4.047989712675e-1 1.164494398344e0 1.139973789790e0 1.875221796958e0 1.448056880111e-1 7.728064460042e-2 -6.882577140389e-2 5.078713541741e-3 1.732123571047e-2 1.244975003075e-2 9.799451829535e-3 3.366703833843e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996043696265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227690618750e0 3.937584413985e-1 1.696194754578e0 1.135340881078e0 1.349497355202e0 -1.525976810156e-2 7.506415143817e-2 8.684578489709e-2 3.927365270812e-3 1.109116739020e-2 1.248676536657e-2 1.470685908667e-2 4.699319911468e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988186429259e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207399485267e0 4.043710721628e-1 1.691084266121e0 1.129432808274e0 1.348972298048e0 -1.125071820694e-2 7.570421667031e-2 9.459888032672e-2 4.159193291155e-3 1.125919313321e-2 1.283897573123e-2 1.481323537973e-2 4.803523061044e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996950680200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229928408400e0 3.928246552906e-1 1.171170447149e0 1.144695783179e0 1.866808019959e0 1.391286080308e-1 7.333263942619e-2 -6.776402706178e-2 5.108880360067e-3 1.611997363569e-2 1.270790975646e-2 9.028420800089e-3 3.860961275547e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992406996757e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216387921907e0 4.016560323460e-1 1.660028433936e0 1.125436418285e0 1.391797893851e0 -5.075280312788e-3 7.637714724494e-2 7.787406292918e-2 3.778239300073e-3 1.144414644870e-2 1.253647348090e-2 1.537476603438e-2 4.790741307405e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952596179743e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161640420572e0 4.301779328970e-1 1.125380443539e0 1.112499583935e0 1.842143505059e0 1.881447452125e-1 8.727031788023e-2 -4.614250262110e-2 5.342812517078e-3 1.737046216005e-2 1.504427024090e-2 9.545533603419e-3 4.178654748967e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982847166285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201597512676e0 4.091333625632e-1 1.664703781872e0 1.130372077972e0 1.362033659632e0 -3.215247763398e-3 7.920902286408e-2 9.035989534769e-2 4.102750024244e-3 1.141631527200e-2 1.254945007695e-2 1.551452131144e-2 5.070064436793e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981727036003e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206332443639e0 4.067767044212e-1 1.676204920722e0 1.121427804289e0 1.369040373031e0 -7.217291572230e-3 7.627908893544e-2 8.553291132750e-2 3.849851398774e-3 1.137660137247e-2 1.253465727643e-2 1.503540239109e-2 4.553568771460e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981399395163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200906189899e0 4.087095071865e-1 1.705547649435e0 1.115342661214e0 1.334142003476e0 -1.197230921750e-2 7.848334148392e-2 1.017309199694e-1 4.173333403917e-3 1.123630052199e-2 1.312617600225e-2 1.503250900376e-2 4.941112785269e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969453061802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186226208006e0 4.179507669827e-1 1.671046443825e0 1.119267232469e0 1.346721535123e0 -2.258648195870e-3 7.951688247626e-2 1.023302041156e-1 4.081297961973e-3 1.162766226604e-2 1.310121837157e-2 1.515374841126e-2 4.688509988294e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966210663395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177103978857e0 4.222845490363e-1 1.676067678914e0 1.115158154939e0 1.338634531718e0 -4.831810396369e-4 8.021133993323e-2 1.081734614384e-1 4.054296036627e-3 1.152778594219e-2 1.361842271504e-2 1.513194162446e-2 4.727703281821e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002547402882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.234065513132e0 3.905776734691e-1 1.693285326363e0 1.149518898578e0 1.356593997127e0 -1.728172184134e-2 7.028346584893e-2 7.932126538171e-2 3.884269308774e-3 1.097057456077e-2 1.217050883368e-2 1.440913775545e-2 4.748494365719e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975671240049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194589347903e0 4.118954647071e-1 1.148624104053e0 1.127725454660e0 1.852296529530e0 1.635982311454e-1 8.128855682252e-2 -5.378312178946e-2 5.317200751920e-3 1.697285349808e-2 1.371753484951e-2 9.263538043498e-3 4.165545874071e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982129502200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205441383340e0 4.060525657487e-1 1.166461290826e0 1.130049365824e0 1.851765929441e0 1.557364228367e-1 7.731015842856e-2 -5.922190281835e-2 5.337118272009e-3 1.654089391401e-2 1.335034656351e-2 9.248192165284e-3 4.057737659218e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964203459814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172749900548e0 4.243140912413e-1 1.668203626389e0 1.127657619340e0 1.327588553440e0 3.067979950662e-3 8.055231846551e-2 1.105344656065e-1 4.234736100764e-3 1.161925302361e-2 1.371020506237e-2 1.514208460220e-2 4.828626044610e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.479762811319e-3" y3="-8.961455731170e-3" z3="-1.013909792944e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191591134892e0" y3="6.993129038162e-1" z3="-1.463740797790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154847562936e0" y3="2.147687708067e0" z3="-3.983758047597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.547719130152e-2" y3="2.895631387141e0" z3="-3.874672899577e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514128907292e0" y3="9.851536620404e-4" z3="3.209108903895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267716114125e0" y3="6.800886138088e-1" z3="-2.744850304861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276932651633e0" y3="2.199354527821e0" z3="-2.234695527121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516360244855e0" y3="2.874188210699e0" z3="8.725398736803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951965616195e0" y3="2.327367830746e-2" z3="9.324469876600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709716986991e0" y3="7.249368145621e-1" z3="-5.920127597321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689147449671e0" y3="2.147954525302e0" z3="-6.776293616181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912983728043e0" y3="2.899246217614e0" z3="-2.416692036931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377748165422e0" y3="-7.784249372634e-3" z3="-2.359752505798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183449507511e0" y3="6.962374150972e-1" z3="-1.395777632381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218759838207e0" y3="2.150684473369e0" z3="-3.681457082686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404081882476e0" y3="2.879114265574e0" z3="5.490676835572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880819890291e0" y3="-9.192350418281e-3" z3="1.672477806833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652390165511e0" y3="6.878700848194e-1" z3="-1.869894734385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662848780998e0" y3="2.194478585876e0" z3="-5.947511210351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867684792584e0" y3="2.859874024312e0" z3="3.947462050938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230697715912e1" y3="3.476074178638e-4" z3="2.486811957103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106896286482e1" y3="7.089703192813e-1" z3="2.542982460430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106909627015e1" y3="2.146512265544e0" z3="3.615296616423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227945506030e1" y3="2.868974424276e0" z3="3.653169031544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471878950286e1" y3="2.228325253639e-2" z3="-7.465574756377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351799043414e1" y3="7.015732754349e-1" z3="8.580201329951e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346976391779e1" y3="2.155399394002e0" z3="-9.754730928763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474143856638e1" y3="2.909818328232e0" z3="-1.877040102650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724022563783e1" y3="-2.360222688338e-2" z3="-3.997193067093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593429211705e1" y3="7.440965072540e-1" z3="-4.528725169631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599289746890e1" y3="2.174909485289e0" z3="-1.968614489886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719276101447e1" y3="2.842477274720e0" z3="-1.146542518079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969207926676e1" y3="2.928334113933e-2" z3="-4.662207737381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846602594865e1" y3="7.444938407972e-1" z3="-2.048448313579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842532973114e1" y3="2.122293140357e0" z3="-2.047524906042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965929120943e1" y3="2.888184691392e0" z3="-3.311064990117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.552114013226e-2" y3="4.245363446288e0" z3="2.894257523547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233986274040e0" y3="4.956172922771e0" z3="3.413965595484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227362366701e0" y3="6.381472977028e0" z3="5.320171232429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.318260101094e-3" y3="7.093091061372e0" z3="5.694325669681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494335409547e0" y3="4.274156066781e0" z3="3.272744426536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255481627785e0" y3="4.977896968065e0" z3="4.279676664891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244302827315e0" y3="6.375661287317e0" z3="5.274779179472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476694401226e0" y3="7.112100040790e0" z3="4.036046363778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936416682358e0" y3="4.285357373240e0" z3="1.963824471032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719103118611e0" y3="4.976881206052e0" z3="3.699246275438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729266101868e0" y3="6.400513344790e0" z3="3.420502362579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927124375236e0" y3="7.070505184506e0" z3="1.018090965964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387873232064e0" y3="4.240074881966e0" z3="2.962263703596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150474041266e0" y3="4.960765570098e0" z3="2.763121518338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163590680499e0" y3="6.382858472864e0" z3="2.090568451093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389308765051e0" y3="7.050674513583e0" z3="1.157384938625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846373552960e0" y3="4.259947385443e0" z3="5.692086118875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612815160140e0" y3="4.958492134083e0" z3="4.796804500988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609142787558e0" y3="6.364479986778e0" z3="3.470449575294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849377555130e0" y3="7.055445488959e0" z3="2.890771368867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229837593114e1" y3="4.261915286375e0" z3="5.121382472118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107499906758e1" y3="4.974725568054e0" z3="6.299420317176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105766650011e1" y3="6.395446439007e0" z3="5.027065301625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230584330766e1" y3="7.119921426873e0" z3="4.166552694814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475483979673e1" y3="4.309426011455e0" z3="2.111217754430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354607823157e1" y3="4.987353616321e0" z3="4.385417457038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354375764524e1" y3="6.398502569981e0" z3="4.965142204776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477311025900e1" y3="7.099863078752e0" z3="3.953036496258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722146885387e1" y3="4.273121133471e0" z3="4.391647053600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598675049961e1" y3="4.991478336778e0" z3="1.800046264715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597841737772e1" y3="6.390216391488e0" z3="2.673570482190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719138520587e1" y3="7.134614724262e0" z3="-1.382064573466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967898888668e1" y3="4.275053302474e0" z3="1.204087730903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843762147144e1" y3="4.939494591656e0" z3="1.490710602921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848751966735e1" y3="6.388310436525e0" z3="2.113307338384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968998236818e1" y3="7.107770855504e0" z3="4.036981399379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.351656446520e-2" y3="8.493874331313e0" z3="4.207651969976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222615539308e0" y3="9.224955514219e0" z3="4.027600669593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225330576210e0" y3="1.065894732933e1" z3="2.777838184768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.110326159369e-2" y3="1.138067711190e1" z3="5.905021328791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456118642537e0" y3="8.477755644134e0" z3="2.056608721936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200466372355e0" y3="9.168234640924e0" z3="1.871987321810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214498209968e0" y3="1.064023757970e1" z3="-2.184563327021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489077617069e0" y3="1.135991761664e1" z3="-5.147538298432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898461391067e0" y3="8.451272412814e0" z3="-3.705836525275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629159853559e0" y3="9.201544396752e0" z3="-2.692799688921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685845784192e0" y3="1.065505415063e1" z3="-7.874159656320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915256523056e0" y3="1.133950957265e1" z3="3.919104058684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415190728549e0" y3="8.464797946932e0" z3="-2.512582478386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157436002972e0" y3="9.223155841510e0" z3="-4.362123256044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153057124917e0" y3="1.064806628776e1" z3="-8.092660067507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361739033662e0" y3="1.131950826295e1" z3="8.953880956441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840076447447e0" y3="8.448553490864e0" z3="-1.626299833885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622525212582e0" y3="9.221247068503e0" z3="3.933658468288e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612911508774e0" y3="1.059523406774e1" z3="5.576420702724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857924580590e0" y3="1.131561000380e1" z3="8.710982337405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232602669155e1" y3="8.455884446606e0" z3="6.151741355136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111742413334e1" y3="9.188802384933e0" z3="-3.034775930469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108544267635e1" y3="1.064403470726e1" z3="-7.415933730516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228844436488e1" y3="1.134810241685e1" z3="8.735818498923e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479853263044e1" y3="8.501783940886e0" z3="1.616065636836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356647951618e1" y3="9.128344137728e0" z3="-2.183396073329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354725989139e1" y3="1.068430731342e1" z3="-2.910647006466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478118338585e1" y3="1.138071308154e1" z3="-1.795854428645e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721816609689e1" y3="8.561868670857e0" z3="2.584142887963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598996225494e1" y3="9.241674995301e0" z3="1.593625214008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599389227570e1" y3="1.066915857160e1" z3="7.159573184054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722911616108e1" y3="1.134488066900e1" z3="1.717062041013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966617676387e1" y3="8.515827290265e0" z3="4.279416490014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842934614616e1" y3="9.234481048235e0" z3="3.650773030294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843197198612e1" y3="1.066052197059e1" z3="3.498340138336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967581972210e1" y3="1.136851721966e1" z3="3.288785911295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.642619956807e-3" y3="1.276197327183e1" z3="-7.477118441088e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203560767729e0" y3="1.350393767842e1" z3="1.792710678118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227285557033e0" y3="1.491265802811e1" z3="1.214947328722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.286399353090e-2" y3="1.565111423027e1" z3="-2.559263907687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494191245352e0" y3="1.275548662219e1" z3="1.454946802242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251036112124e0" y3="1.345641516804e1" z3="-2.908919319907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271049920328e0" y3="1.493660741214e1" z3="-3.189058581448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485676336588e0" y3="1.563628704105e1" z3="1.070801507855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914281837393e0" y3="1.275323771052e1" z3="2.042750489013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691182457438e0" y3="1.346957301307e1" z3="1.512126518910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682315882008e0" y3="1.490785968268e1" z3="2.143778267452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913382452179e0" y3="1.560629347075e1" z3="3.137047807458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372814480181e0" y3="1.274003225185e1" z3="2.537210244330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148713293408e0" y3="1.345773992195e1" z3="2.924794265672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150918184376e0" y3="1.487644818237e1" z3="3.137521406848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379727016247e0" y3="1.555313965037e1" z3="2.323644225874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848420521444e0" y3="1.272620616962e1" z3="1.823650920369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600434840802e0" y3="1.344422265706e1" z3="2.430832581578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583799979433e0" y3="1.484978453238e1" z3="1.974228197887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809763676826e0" y3="1.558752591280e1" z3="-1.380727235516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229534354131e1" y3="1.274167759143e1" z3="2.162093526997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106676278709e1" y3="1.341698579890e1" z3="1.921257468968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109222979027e1" y3="1.484186089199e1" z3="-9.817552404909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233268338432e1" y3="1.557231905445e1" z3="7.348986311241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473274894979e1" y3="1.278109181971e1" z3="1.474192294279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352949071040e1" y3="1.347071197958e1" z3="2.325450367285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352404306707e1" y3="1.490679272483e1" z3="2.216299456199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477253105451e1" y3="1.563884785373e1" z3="2.938054849258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726124544473e1" y3="1.278478926897e1" z3="-4.479969627100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597178623934e1" y3="1.353340075671e1" z3="-2.756314573269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599671391876e1" y3="1.495032718285e1" z3="3.123872675290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721717235446e1" y3="1.563238316731e1" z3="3.952522885968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968586412277e1" y3="1.279277704072e1" z3="3.060918414744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848040747499e1" y3="1.351392029422e1" z3="2.789913119599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846194176962e1" y3="1.491121580236e1" z3="3.598424481902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969058521502e1" y3="1.562206089229e1" z3="3.271020175960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.470373554924e-4" y3="1.711153910201e1" z3="-2.479278161594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235460717287e0" y3="1.778360329977e1" z3="3.592271316660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222771829835e0" y3="1.919631156223e1" z3="3.368840486625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.699484328610e-2" y3="1.988763373997e1" z3="2.412852620554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471546425552e0" y3="1.703648542203e1" z3="2.881911233626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265737476982e0" y3="1.778196095596e1" z3="2.363915197157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261128632836e0" y3="1.916804190169e1" z3="2.960219283225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502738991195e0" y3="1.987930305851e1" z3="2.719221357349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900899506651e0" y3="1.701084236416e1" z3="3.203181010596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704235660492e0" y3="1.773944016875e1" z3="3.910776415263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716110347629e0" y3="1.916913862544e1" z3="3.273596789002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943123841849e0" y3="1.988633502703e1" z3="2.024199528023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399399194089e0" y3="1.698818445657e1" z3="-7.078675979844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118850118810e0" y3="1.773764840120e1" z3="-1.270142261212e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159627034096e0" y3="1.918337443946e1" z3="1.799859283257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380372254882e0" y3="1.986081957864e1" z3="1.325978756980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846502577582e0" y3="1.704008733994e1" z3="8.881230861284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638265806666e0" y3="1.774166691206e1" z3="1.306044113616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627617721479e0" y3="1.913957688778e1" z3="1.665734100749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857995406087e0" y3="1.984249234215e1" z3="2.190172371917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584565164e1" y3="1.699979686755e1" z3="-2.084031921287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105740601679e1" y3="1.772927211353e1" z3="6.397270290917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108153546631e1" y3="1.913068248127e1" z3="1.896942655821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231477104530e1" y3="1.985709466716e1" z3="1.856380403048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479273215598e1" y3="1.703646455712e1" z3="2.234669440243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357841610703e1" y3="1.775181907082e1" z3="-1.426098796122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354365774191e1" y3="1.918877960049e1" z3="8.539760067750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475504962096e1" y3="1.988458041546e1" z3="2.654458769698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722323151337e1" y3="1.705121509943e1" z3="4.259930375108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599944296429e1" y3="1.775412117631e1" z3="2.995693428327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600355818905e1" y3="1.916742159612e1" z3="9.214952299540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721387815172e1" y3="1.984568628073e1" z3="2.216313963930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968348231152e1" y3="1.706157709709e1" z3="4.009997235635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844923390065e1" y3="1.776895348582e1" z3="4.247877474928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844165878874e1" y3="1.917613931013e1" z3="2.557594366325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966810491313e1" y3="1.989860568101e1" z3="2.029944462600e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.346988818604e-1" y3="1.654914100644e1" z3="-1.387052607642e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.690068363098e0" y3="1.732502111610e1" z3="-1.294549017745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299517137261e1" y3="1.737241875752e1" z3="-1.433025689579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348661592531e0" y3="1.418505198464e1" z3="-1.559595456072e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042698520905e1" y3="1.516589119072e1" z3="-1.384590198808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664371337751e1" y3="1.322817314553e1" z3="-1.289875740238e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.134482955667e0" y3="9.749507195483e0" z3="-1.356717377948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902881641763e0" y3="8.806233976377e0" z3="-1.602160870530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356465347821e1" y3="9.859835403292e0" z3="-1.467912505156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.102181200839e0" y3="8.694430520393e0" z3="-1.557910624889e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044813092102e1" y3="8.679411278235e0" z3="-1.487784270173e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789319053981e1" y3="6.804599025064e0" z3="-1.245309332176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.777065524137e0" y3="2.647921997761e0" z3="-1.607933796216e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.546799811561e0" y3="2.657684017277e0" z3="-1.538939960441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393937341371e1" y3="2.623745305330e0" z3="-1.399719259055e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278759124205e0" y3="1.463156711583e0" z3="-1.487464941942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777814681672e0" y3="1.518508497393e0" z3="-1.363791890305e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657029704869e1" y3="2.563051486094e-1" z3="-1.657558826944e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0085,-.009,-.001;-1.1916,.6993,-.1464;-1.1548,2.1477,-.3984;.0355,2.8956,-.0039;2.5141,.001,.0321;1.2677,.6801,-.2745;1.2769,2.1994,-.2235;2.5164,2.8742,.0873;4.952,.0233,.0093;3.7097,.7249,-.0592;3.6891,2.148,-.0678;4.913,2.8992,-.2417;7.3777,-.0078,-.0236;6.1834,.6962,-.1396;6.2188,2.1507,-.3681;7.4041,2.8791,.0549;9.8808,-.0092,.1672;8.6524,.6879,-.187;8.6628,2.1945,-.0595;9.8677,2.8599,.3947;12.307,.0003,.2487;11.069,.709,.2543;11.0691,2.1465,.3615;12.2795,2.869,.3653;14.7188,.0223,-.0747;13.518,.7016,.0858;13.4698,2.1554,-.0975;14.7414,2.9098,-.1877;17.2402,-.0236,-.3997;15.9343,.7441,-.4529;15.9929,2.1749,-.1969;17.1928,2.8425,-.1147;19.6921,.0293,-.0466;18.466,.7445,-.2048;18.4253,2.1223,-.2048;19.6593,2.8882,-.3311;.0155,4.2454,.2894;-1.234,4.9562,.3414;-1.2274,6.3815,.532;.0013,7.0931,.5694;2.4943,4.2742,.3273;1.2555,4.9779,.428;1.2443,6.3757,.5275;2.4767,7.1121,.4036;4.9364,4.2854,.1964;3.7191,4.9769,.3699;3.7293,6.4005,.3421;4.9271,7.0705,.1018;7.3879,4.2401,.2962;6.1505,4.9608,.2763;6.1636,6.3829,.2091;7.3893,7.0507,.1157;9.8464,4.2599,.5692;8.6128,4.9585,.4797;8.6091,6.3645,.347;9.8494,7.0554,.2891;12.2984,4.2619,.5121;11.075,4.9747,.6299;11.0577,6.3954,.5027;12.3058,7.1199,.4167;14.7548,4.3094,.2111;13.5461,4.9874,.4385;13.5438,6.3985,.4965;14.7731,7.0999,.3953;17.2215,4.2731,.0439;15.9868,4.9915,.18;15.9784,6.3902,.2674;17.1914,7.1346,-.0138;19.679,4.2751,.1204;18.4376,4.9395,.1491;18.4875,6.3883,.0211;19.69,7.1078,.4037;-.0235,8.4939,.4208;-1.2226,9.225,.4028;-1.2253,10.6589,.2778;-.0211,11.3807,.0591;2.4561,8.4778,.2057;1.2005,9.1682,.0187;1.2145,10.6402,-.2185;2.4891,11.3599,-.0515;4.8985,8.4513,-.3706;3.6292,9.2015,-.2693;3.6858,10.6551,-.0787;4.9153,11.3395,.0392;7.4152,8.4648,-.2513;6.1574,9.2232,-.4362;6.1531,10.6481,-.0809;7.3617,11.3195,.0895;9.8401,8.4486,-.1626;8.6225,9.2212,.0039;8.6129,10.5952,.0558;9.8579,11.3156,.0871;12.326,8.4559,.0615;11.1174,9.1888,-.3035;11.0854,10.644,-.0742;12.2884,11.3481,.0087;14.7985,8.5018,.1616;13.5665,9.1283,-.2183;13.5473,10.6843,-.2911;14.7812,11.3807,-.0018;17.2182,8.5619,.2584;15.99,9.2417,.1594;15.9939,10.6692,.0716;17.2291,11.3449,.1717;19.6662,8.5158,.4279;18.4293,9.2345,.3651;18.432,10.6605,.3498;19.6758,11.3685,.3289;-.0086,12.762,-.0075;-1.2036,13.5039,.1793;-1.2273,14.9127,.1215;-.0229,15.6511,-.2559;2.4942,12.7555,.0145;1.251,13.4564,-.2909;1.271,14.9366,-.3189;2.4857,15.6363,.1071;4.9143,12.7532,.2043;3.6912,13.4696,.1512;3.6823,14.9079,.2144;4.9134,15.6063,.3137;7.3728,12.74,.2537;6.1487,13.4577,.2925;6.1509,14.8764,.3138;7.3797,15.5531,.2324;9.8484,12.7262,.1824;8.6004,13.4442,.2431;8.5838,14.8498,.1974;9.8098,15.5875,-.1381;12.2953,12.7417,.2162;11.0668,13.417,.1921;11.0922,14.8419,-.0982;12.3327,15.5723,.0735;14.7327,12.7811,.1474;13.5295,13.4707,.2325;13.524,14.9068,.2216;14.7725,15.6388,.2938;17.2612,12.7848,-.0448;15.9718,13.5334,-.0276;15.9967,14.9503,.3124;17.2172,15.6324,.3953;19.6859,12.7928,.3061;18.4804,13.5139,.279;18.4619,14.9112,.3598;19.6906,15.6221,.3271;-.0008,17.1115,-.0248;-1.2355,17.7836,.3592;-1.2228,19.1963,.3369;.017,19.8876,.2413;2.4715,17.0365,.2882;1.2657,17.782,.2364;1.2611,19.168,.296;2.5027,19.8793,.2719;4.9009,17.0108,.3203;3.7042,17.7394,.3911;3.7161,19.1691,.3274;4.9431,19.8863,.2024;7.3994,16.9882,-.0708;6.1189,17.7376,-.0013;6.1596,19.1834,.18;7.3804,19.8608,.1326;9.8465,17.0401,.0888;8.6383,17.7417,.1306;8.6276,19.1396,.1666;9.858,19.8425,.219;12.2958,16.9998,-.2084;11.0574,17.7293,.064;11.0815,19.1307,.1897;12.3148,19.8571,.1856;14.7927,17.0365,.2235;13.5784,17.7518,-.1426;13.5437,19.1888,.0854;14.755,19.8846,.0265;17.2232,17.0512,.426;15.9994,17.7541,.2996;16.0036,19.1674,.0921;17.2139,19.8457,.0222;19.6835,17.0616,.401;18.4492,17.769,.4248;18.4417,19.1761,.2558;19.6681,19.8986,.203;-.1347,16.5491,-1.3871;6.6901,17.325,-1.2945;12.9952,17.3724,-1.433;1.3487,14.1851,-1.5596;10.427,15.1659,-1.3846;16.6437,13.2282,-1.2899;1.1345,9.7495,-1.3567;6.9029,8.8062,-1.6022;13.5647,9.8598,-1.4679;4.1022,8.6944,-1.5579;10.4481,8.6794,-1.4878;17.8932,6.8046,-1.2453;-1.7771,2.6479,-1.6079;5.5468,2.6577,-1.5389;13.9394,2.6237,-1.3997;1.2788,1.4632,-1.4875;8.7778,1.5185,-1.3638;16.5703,.2563,-1.6576;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="194">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.479762811319e-3" y3="-8.961455731170e-3" z3="-1.013909792944e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191591134892e0" y3="6.993129038162e-1" z3="-1.463740797790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154847562936e0" y3="2.147687708067e0" z3="-3.983758047597e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.547719130152e-2" y3="2.895631387141e0" z3="-3.874672899577e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514128907292e0" y3="9.851536620404e-4" z3="3.209108903895e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267716114125e0" y3="6.800886138088e-1" z3="-2.744850304861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276932651633e0" y3="2.199354527821e0" z3="-2.234695527121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516360244855e0" y3="2.874188210699e0" z3="8.725398736803e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951965616195e0" y3="2.327367830746e-2" z3="9.324469876600e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709716986991e0" y3="7.249368145621e-1" z3="-5.920127597321e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689147449671e0" y3="2.147954525302e0" z3="-6.776293616181e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912983728043e0" y3="2.899246217614e0" z3="-2.416692036931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377748165422e0" y3="-7.784249372634e-3" z3="-2.359752505798e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183449507511e0" y3="6.962374150972e-1" z3="-1.395777632381e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218759838207e0" y3="2.150684473369e0" z3="-3.681457082686e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404081882476e0" y3="2.879114265574e0" z3="5.490676835572e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880819890291e0" y3="-9.192350418281e-3" z3="1.672477806833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652390165511e0" y3="6.878700848194e-1" z3="-1.869894734385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662848780998e0" y3="2.194478585876e0" z3="-5.947511210351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867684792584e0" y3="2.859874024312e0" z3="3.947462050938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230697715912e1" y3="3.476074178638e-4" z3="2.486811957103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106896286482e1" y3="7.089703192813e-1" z3="2.542982460430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106909627015e1" y3="2.146512265544e0" z3="3.615296616423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227945506030e1" y3="2.868974424276e0" z3="3.653169031544e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471878950286e1" y3="2.228325253639e-2" z3="-7.465574756377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351799043414e1" y3="7.015732754349e-1" z3="8.580201329951e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346976391779e1" y3="2.155399394002e0" z3="-9.754730928763e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474143856638e1" y3="2.909818328232e0" z3="-1.877040102650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724022563783e1" y3="-2.360222688338e-2" z3="-3.997193067093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593429211705e1" y3="7.440965072540e-1" z3="-4.528725169631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599289746890e1" y3="2.174909485289e0" z3="-1.968614489886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719276101447e1" y3="2.842477274720e0" z3="-1.146542518079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969207926676e1" y3="2.928334113933e-2" z3="-4.662207737381e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846602594865e1" y3="7.444938407972e-1" z3="-2.048448313579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842532973114e1" y3="2.122293140357e0" z3="-2.047524906042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965929120943e1" y3="2.888184691392e0" z3="-3.311064990117e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.552114013226e-2" y3="4.245363446288e0" z3="2.894257523547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233986274040e0" y3="4.956172922771e0" z3="3.413965595484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227362366701e0" y3="6.381472977028e0" z3="5.320171232429e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.318260101094e-3" y3="7.093091061372e0" z3="5.694325669681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494335409547e0" y3="4.274156066781e0" z3="3.272744426536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255481627785e0" y3="4.977896968065e0" z3="4.279676664891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244302827315e0" y3="6.375661287317e0" z3="5.274779179472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476694401226e0" y3="7.112100040790e0" z3="4.036046363778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936416682358e0" y3="4.285357373240e0" z3="1.963824471032e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719103118611e0" y3="4.976881206052e0" z3="3.699246275438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729266101868e0" y3="6.400513344790e0" z3="3.420502362579e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927124375236e0" y3="7.070505184506e0" z3="1.018090965964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387873232064e0" y3="4.240074881966e0" z3="2.962263703596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150474041266e0" y3="4.960765570098e0" z3="2.763121518338e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163590680499e0" y3="6.382858472864e0" z3="2.090568451093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389308765051e0" y3="7.050674513583e0" z3="1.157384938625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846373552960e0" y3="4.259947385443e0" z3="5.692086118875e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612815160140e0" y3="4.958492134083e0" z3="4.796804500988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609142787558e0" y3="6.364479986778e0" z3="3.470449575294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849377555130e0" y3="7.055445488959e0" z3="2.890771368867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229837593114e1" y3="4.261915286375e0" z3="5.121382472118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107499906758e1" y3="4.974725568054e0" z3="6.299420317176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105766650011e1" y3="6.395446439007e0" z3="5.027065301625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230584330766e1" y3="7.119921426873e0" z3="4.166552694814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475483979673e1" y3="4.309426011455e0" z3="2.111217754430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354607823157e1" y3="4.987353616321e0" z3="4.385417457038e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354375764524e1" y3="6.398502569981e0" z3="4.965142204776e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477311025900e1" y3="7.099863078752e0" z3="3.953036496258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722146885387e1" y3="4.273121133471e0" z3="4.391647053600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598675049961e1" y3="4.991478336778e0" z3="1.800046264715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597841737772e1" y3="6.390216391488e0" z3="2.673570482190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719138520587e1" y3="7.134614724262e0" z3="-1.382064573466e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967898888668e1" y3="4.275053302474e0" z3="1.204087730903e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843762147144e1" y3="4.939494591656e0" z3="1.490710602921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848751966735e1" y3="6.388310436525e0" z3="2.113307338384e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968998236818e1" y3="7.107770855504e0" z3="4.036981399379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.351656446520e-2" y3="8.493874331313e0" z3="4.207651969976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222615539308e0" y3="9.224955514219e0" z3="4.027600669593e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225330576210e0" y3="1.065894732933e1" z3="2.777838184768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.110326159369e-2" y3="1.138067711190e1" z3="5.905021328791e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456118642537e0" y3="8.477755644134e0" z3="2.056608721936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200466372355e0" y3="9.168234640924e0" z3="1.871987321810e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214498209968e0" y3="1.064023757970e1" z3="-2.184563327021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489077617069e0" y3="1.135991761664e1" z3="-5.147538298432e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898461391067e0" y3="8.451272412814e0" z3="-3.705836525275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629159853559e0" y3="9.201544396752e0" z3="-2.692799688921e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685845784192e0" y3="1.065505415063e1" z3="-7.874159656320e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915256523056e0" y3="1.133950957265e1" z3="3.919104058684e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415190728549e0" y3="8.464797946932e0" z3="-2.512582478386e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157436002972e0" y3="9.223155841510e0" z3="-4.362123256044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153057124917e0" y3="1.064806628776e1" z3="-8.092660067507e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361739033662e0" y3="1.131950826295e1" z3="8.953880956441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840076447447e0" y3="8.448553490864e0" z3="-1.626299833885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622525212582e0" y3="9.221247068503e0" z3="3.933658468288e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612911508774e0" y3="1.059523406774e1" z3="5.576420702724e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857924580590e0" y3="1.131561000380e1" z3="8.710982337405e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232602669155e1" y3="8.455884446606e0" z3="6.151741355136e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111742413334e1" y3="9.188802384933e0" z3="-3.034775930469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108544267635e1" y3="1.064403470726e1" z3="-7.415933730516e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228844436488e1" y3="1.134810241685e1" z3="8.735818498923e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479853263044e1" y3="8.501783940886e0" z3="1.616065636836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356647951618e1" y3="9.128344137728e0" z3="-2.183396073329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354725989139e1" y3="1.068430731342e1" z3="-2.910647006466e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478118338585e1" y3="1.138071308154e1" z3="-1.795854428645e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721816609689e1" y3="8.561868670857e0" z3="2.584142887963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598996225494e1" y3="9.241674995301e0" z3="1.593625214008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599389227570e1" y3="1.066915857160e1" z3="7.159573184054e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722911616108e1" y3="1.134488066900e1" z3="1.717062041013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966617676387e1" y3="8.515827290265e0" z3="4.279416490014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842934614616e1" y3="9.234481048235e0" z3="3.650773030294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843197198612e1" y3="1.066052197059e1" z3="3.498340138336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967581972210e1" y3="1.136851721966e1" z3="3.288785911295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.642619956807e-3" y3="1.276197327183e1" z3="-7.477118441088e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203560767729e0" y3="1.350393767842e1" z3="1.792710678118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227285557033e0" y3="1.491265802811e1" z3="1.214947328722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.286399353090e-2" y3="1.565111423027e1" z3="-2.559263907687e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494191245352e0" y3="1.275548662219e1" z3="1.454946802242e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251036112124e0" y3="1.345641516804e1" z3="-2.908919319907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271049920328e0" y3="1.493660741214e1" z3="-3.189058581448e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485676336588e0" y3="1.563628704105e1" z3="1.070801507855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914281837393e0" y3="1.275323771052e1" z3="2.042750489013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691182457438e0" y3="1.346957301307e1" z3="1.512126518910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682315882008e0" y3="1.490785968268e1" z3="2.143778267452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913382452179e0" y3="1.560629347075e1" z3="3.137047807458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372814480181e0" y3="1.274003225185e1" z3="2.537210244330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148713293408e0" y3="1.345773992195e1" z3="2.924794265672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150918184376e0" y3="1.487644818237e1" z3="3.137521406848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379727016247e0" y3="1.555313965037e1" z3="2.323644225874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848420521444e0" y3="1.272620616962e1" z3="1.823650920369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600434840802e0" y3="1.344422265706e1" z3="2.430832581578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583799979433e0" y3="1.484978453238e1" z3="1.974228197887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809763676826e0" y3="1.558752591280e1" z3="-1.380727235516e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229534354131e1" y3="1.274167759143e1" z3="2.162093526997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106676278709e1" y3="1.341698579890e1" z3="1.921257468968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109222979027e1" y3="1.484186089199e1" z3="-9.817552404909e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233268338432e1" y3="1.557231905445e1" z3="7.348986311241e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473274894979e1" y3="1.278109181971e1" z3="1.474192294279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352949071040e1" y3="1.347071197958e1" z3="2.325450367285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352404306707e1" y3="1.490679272483e1" z3="2.216299456199e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477253105451e1" y3="1.563884785373e1" z3="2.938054849258e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726124544473e1" y3="1.278478926897e1" z3="-4.479969627100e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597178623934e1" y3="1.353340075671e1" z3="-2.756314573269e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599671391876e1" y3="1.495032718285e1" z3="3.123872675290e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721717235446e1" y3="1.563238316731e1" z3="3.952522885968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968586412277e1" y3="1.279277704072e1" z3="3.060918414744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848040747499e1" y3="1.351392029422e1" z3="2.789913119599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846194176962e1" y3="1.491121580236e1" z3="3.598424481902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969058521502e1" y3="1.562206089229e1" z3="3.271020175960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.470373554924e-4" y3="1.711153910201e1" z3="-2.479278161594e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235460717287e0" y3="1.778360329977e1" z3="3.592271316660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222771829835e0" y3="1.919631156223e1" z3="3.368840486625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.699484328610e-2" y3="1.988763373997e1" z3="2.412852620554e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471546425552e0" y3="1.703648542203e1" z3="2.881911233626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265737476982e0" y3="1.778196095596e1" z3="2.363915197157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261128632836e0" y3="1.916804190169e1" z3="2.960219283225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502738991195e0" y3="1.987930305851e1" z3="2.719221357349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900899506651e0" y3="1.701084236416e1" z3="3.203181010596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704235660492e0" y3="1.773944016875e1" z3="3.910776415263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716110347629e0" y3="1.916913862544e1" z3="3.273596789002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943123841849e0" y3="1.988633502703e1" z3="2.024199528023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399399194089e0" y3="1.698818445657e1" z3="-7.078675979844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118850118810e0" y3="1.773764840120e1" z3="-1.270142261212e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159627034096e0" y3="1.918337443946e1" z3="1.799859283257e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380372254882e0" y3="1.986081957864e1" z3="1.325978756980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846502577582e0" y3="1.704008733994e1" z3="8.881230861284e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638265806666e0" y3="1.774166691206e1" z3="1.306044113616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627617721479e0" y3="1.913957688778e1" z3="1.665734100749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857995406087e0" y3="1.984249234215e1" z3="2.190172371917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584565164e1" y3="1.699979686755e1" z3="-2.084031921287e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105740601679e1" y3="1.772927211353e1" z3="6.397270290917e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108153546631e1" y3="1.913068248127e1" z3="1.896942655821e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231477104530e1" y3="1.985709466716e1" z3="1.856380403048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479273215598e1" y3="1.703646455712e1" z3="2.234669440243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357841610703e1" y3="1.775181907082e1" z3="-1.426098796122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354365774191e1" y3="1.918877960049e1" z3="8.539760067750e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475504962096e1" y3="1.988458041546e1" z3="2.654458769698e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722323151337e1" y3="1.705121509943e1" z3="4.259930375108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599944296429e1" y3="1.775412117631e1" z3="2.995693428327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600355818905e1" y3="1.916742159612e1" z3="9.214952299540e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721387815172e1" y3="1.984568628073e1" z3="2.216313963930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968348231152e1" y3="1.706157709709e1" z3="4.009997235635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844923390065e1" y3="1.776895348582e1" z3="4.247877474928e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844165878874e1" y3="1.917613931013e1" z3="2.557594366325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966810491313e1" y3="1.989860568101e1" z3="2.029944462600e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.346988818604e-1" y3="1.654914100644e1" z3="-1.387052607642e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.690068363098e0" y3="1.732502111610e1" z3="-1.294549017745e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299517137261e1" y3="1.737241875752e1" z3="-1.433025689579e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348661592531e0" y3="1.418505198464e1" z3="-1.559595456072e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042698520905e1" y3="1.516589119072e1" z3="-1.384590198808e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664371337751e1" y3="1.322817314553e1" z3="-1.289875740238e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.134482955667e0" y3="9.749507195483e0" z3="-1.356717377948e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.902881641763e0" y3="8.806233976377e0" z3="-1.602160870530e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356465347821e1" y3="9.859835403292e0" z3="-1.467912505156e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.102181200839e0" y3="8.694430520393e0" z3="-1.557910624889e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044813092102e1" y3="8.679411278235e0" z3="-1.487784270173e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789319053981e1" y3="6.804599025064e0" z3="-1.245309332176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.777065524137e0" y3="2.647921997761e0" z3="-1.607933796216e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.546799811561e0" y3="2.657684017277e0" z3="-1.538939960441e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393937341371e1" y3="2.623745305330e0" z3="-1.399719259055e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278759124205e0" y3="1.463156711583e0" z3="-1.487464941942e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777814681672e0" y3="1.518508497393e0" z3="-1.363791890305e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657029704869e1" y3="2.563051486094e-1" z3="-1.657558826944e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0085,-.009,-.001;-1.1916,.6993,-.1464;-1.1548,2.1477,-.3984;.0355,2.8956,-.0039;2.5141,.001,.0321;1.2677,.6801,-.2745;1.2769,2.1994,-.2235;2.5164,2.8742,.0873;4.952,.0233,.0093;3.7097,.7249,-.0592;3.6891,2.148,-.0678;4.913,2.8992,-.2417;7.3777,-.0078,-.0236;6.1834,.6962,-.1396;6.2188,2.1507,-.3681;7.4041,2.8791,.0549;9.8808,-.0092,.1672;8.6524,.6879,-.187;8.6628,2.1945,-.0595;9.8677,2.8599,.3947;12.307,.0003,.2487;11.069,.709,.2543;11.0691,2.1465,.3615;12.2795,2.869,.3653;14.7188,.0223,-.0747;13.518,.7016,.0858;13.4698,2.1554,-.0975;14.7414,2.9098,-.1877;17.2402,-.0236,-.3997;15.9343,.7441,-.4529;15.9929,2.1749,-.1969;17.1928,2.8425,-.1147;19.6921,.0293,-.0466;18.466,.7445,-.2048;18.4253,2.1223,-.2048;19.6593,2.8882,-.3311;.0155,4.2454,.2894;-1.234,4.9562,.3414;-1.2274,6.3815,.532;.0013,7.0931,.5694;2.4943,4.2742,.3273;1.2555,4.9779,.428;1.2443,6.3757,.5275;2.4767,7.1121,.4036;4.9364,4.2854,.1964;3.7191,4.9769,.3699;3.7293,6.4005,.3421;4.9271,7.0705,.1018;7.3879,4.2401,.2962;6.1505,4.9608,.2763;6.1636,6.3829,.2091;7.3893,7.0507,.1157;9.8464,4.2599,.5692;8.6128,4.9585,.4797;8.6091,6.3645,.347;9.8494,7.0554,.2891;12.2984,4.2619,.5121;11.075,4.9747,.6299;11.0577,6.3954,.5027;12.3058,7.1199,.4167;14.7548,4.3094,.2111;13.5461,4.9874,.4385;13.5438,6.3985,.4965;14.7731,7.0999,.3953;17.2215,4.2731,.0439;15.9868,4.9915,.18;15.9784,6.3902,.2674;17.1914,7.1346,-.0138;19.679,4.2751,.1204;18.4376,4.9395,.1491;18.4875,6.3883,.0211;19.69,7.1078,.4037;-.0235,8.4939,.4208;-1.2226,9.225,.4028;-1.2253,10.6589,.2778;-.0211,11.3807,.0591;2.4561,8.4778,.2057;1.2005,9.1682,.0187;1.2145,10.6402,-.2185;2.4891,11.3599,-.0515;4.8985,8.4513,-.3706;3.6292,9.2015,-.2693;3.6858,10.6551,-.0787;4.9153,11.3395,.0392;7.4152,8.4648,-.2513;6.1574,9.2232,-.4362;6.1531,10.6481,-.0809;7.3617,11.3195,.0895;9.8401,8.4486,-.1626;8.6225,9.2212,.0039;8.6129,10.5952,.0558;9.8579,11.3156,.0871;12.326,8.4559,.0615;11.1174,9.1888,-.3035;11.0854,10.644,-.0742;12.2884,11.3481,.0087;14.7985,8.5018,.1616;13.5665,9.1283,-.2183;13.5473,10.6843,-.2911;14.7812,11.3807,-.0018;17.2182,8.5619,.2584;15.99,9.2417,.1594;15.9939,10.6692,.0716;17.2291,11.3449,.1717;19.6662,8.5158,.4279;18.4293,9.2345,.3651;18.432,10.6605,.3498;19.6758,11.3685,.3289;-.0086,12.762,-.0075;-1.2036,13.5039,.1793;-1.2273,14.9127,.1215;-.0229,15.6511,-.2559;2.4942,12.7555,.0145;1.251,13.4564,-.2909;1.271,14.9366,-.3189;2.4857,15.6363,.1071;4.9143,12.7532,.2043;3.6912,13.4696,.1512;3.6823,14.9079,.2144;4.9134,15.6063,.3137;7.3728,12.74,.2537;6.1487,13.4577,.2925;6.1509,14.8764,.3138;7.3797,15.5531,.2324;9.8484,12.7262,.1824;8.6004,13.4442,.2431;8.5838,14.8498,.1974;9.8098,15.5875,-.1381;12.2953,12.7417,.2162;11.0668,13.417,.1921;11.0922,14.8419,-.0982;12.3327,15.5723,.0735;14.7327,12.7811,.1474;13.5295,13.4707,.2325;13.524,14.9068,.2216;14.7725,15.6388,.2938;17.2612,12.7848,-.0448;15.9718,13.5334,-.0276;15.9967,14.9503,.3124;17.2172,15.6324,.3953;19.6859,12.7928,.3061;18.4804,13.5139,.279;18.4619,14.9112,.3598;19.6906,15.6221,.3271;-.0008,17.1115,-.0248;-1.2355,17.7836,.3592;-1.2228,19.1963,.3369;.017,19.8876,.2413;2.4715,17.0365,.2882;1.2657,17.782,.2364;1.2611,19.168,.296;2.5027,19.8793,.2719;4.9009,17.0108,.3203;3.7042,17.7394,.3911;3.7161,19.1691,.3274;4.9431,19.8863,.2024;7.3994,16.9882,-.0708;6.1189,17.7376,-.0013;6.1596,19.1834,.18;7.3804,19.8608,.1326;9.8465,17.0401,.0888;8.6383,17.7417,.1306;8.6276,19.1396,.1666;9.858,19.8425,.219;12.2958,16.9998,-.2084;11.0574,17.7293,.064;11.0815,19.1307,.1897;12.3148,19.8571,.1856;14.7927,17.0365,.2235;13.5784,17.7518,-.1426;13.5437,19.1888,.0854;14.755,19.8846,.0265;17.2232,17.0512,.426;15.9994,17.7541,.2996;16.0036,19.1674,.0921;17.2139,19.8457,.0222;19.6835,17.0616,.401;18.4492,17.769,.4248;18.4417,19.1761,.2558;19.6681,19.8986,.203;-.1347,16.5491,-1.3871;6.6901,17.325,-1.2945;12.9952,17.3724,-1.433;1.3487,14.1851,-1.5596;10.427,15.1659,-1.3846;16.6437,13.2282,-1.2899;1.1345,9.7495,-1.3567;6.9029,8.8062,-1.6022;13.5647,9.8598,-1.4679;4.1022,8.6944,-1.5579;10.4481,8.6794,-1.4878;17.8932,6.8046,-1.2453;-1.7771,2.6479,-1.6079;5.5468,2.6577,-1.5389;13.9394,2.6237,-1.3997;1.2788,1.4632,-1.4875;8.7778,1.5185,-1.3638;16.5703,.2563,-1.6576;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6502040</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6029655</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0265290</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7069866</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6296567</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0336945</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6456905</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6187716</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274643</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6459741</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6329451</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279921</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6452787</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6395964</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0280113</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6449904</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6413770</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0279460</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6450056</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6425304</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277358</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6449967</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6435939</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0276783</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6450353</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6442784</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0276918</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.644355</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">3.286930786792e-2 2.218479603868e-2 -1.022225460099e-2 -8.124952774038e-3 1.391286193671e-3 -3.061503950226e-4 1.770945189074e-3 -2.502149339639e-2 -3.702364375181e-2 -4.958431768259e-2 3.783599542107e-2 4.073491211706e-3 2.273227455282e-2 5.505058701300e-3 1.104698681234e-2 8.750264364519e-3 -1.943845679311e-3 2.451337662789e-2 2.382183534868e-2 -1.677434469390e-2 1.126559583455e-2 6.248365901854e-3 -7.477783962105e-3 1.066150867665e-2 -2.260683999908e-2 2.783028147933e-2 5.701531425467e-3 1.628351229244e-2 2.441100270487e-3 -6.310365760264e-3 -4.921800541552e-2 4.049731943372e-2 7.148569459550e-3 1.690403187101e-2 -1.836860168374e-2 -1.977992468279e-2 -3.919151923983e-3 2.513288114277e-2 7.950695002648e-3 -9.453547828893e-5 -2.114011747712e-2 1.637059467524e-2 1.790648418591e-2 -1.416617726364e-2 1.980397905920e-2 -1.504061536566e-2 1.025806280514e-2 2.195582082984e-2 1.932120607157e-2 1.292345271770e-3 1.387186205063e-2 
-2.448218047876e-3 9.367501336132e-3 -1.423909790019e-2 5.002413508037e-3 -9.500517145942e-3 1.017576598993e-2 4.048852330791e-3 -1.334239652098e-2 3.570711981312e-3 1.926064213989e-2 1.980375874069e-3 -1.647655587122e-3 -1.806341187052e-2 -1.768291310450e-2 1.129463235901e-2 -6.269157098882e-3 4.171434048241e-2 3.634050099653e-3 -2.722185884107e-2 5.605307522557e-3 1.370641516898e-2 -1.006571455359e-2 -7.562303744278e-3 1.992892425820e-3 -2.431740880031e-2 -3.514545421254e-3 1.176618683669e-2 -3.128547644573e-2 3.331385580968e-4 1.680659117801e-2 3.253874442441e-2 -3.561402207106e-3 -1.623998154903e-5 1.536934209023e-2 -1.424199420022e-2 -1.944738724154e-3 -8.400467511384e-3 3.427643471727e-3 -2.242888578611e-2 -1.353196083344e-2 5.146029548830e-3 -1.303865331585e-2 -1.154514766308e-2 -1.042519259726e-2 -2.680452610814e-2 -6.109624060056e-3 1.584298030445e-2 -6.168718584995e-3 -1.344627032472e-2 8.834725169007e-4 -4.372981585198e-3 -8.157561574173e-3 -5.163788058587e-3 1.773773621569e-2 -8.378710334052e-3 
2.472776310153e-3 -3.541552447587e-3 1.161962106391e-2 -5.959687322103e-3 -9.004344112494e-3 2.509381160462e-2 2.667515973761e-2 -2.516484177105e-3 -2.394366851428e-2 -2.831410629427e-2 -1.099635618714e-2 2.361021506962e-2 2.819349958936e-2 -1.954808505886e-2 3.298161468916e-2 -5.573926714605e-3 -8.459664236759e-3 -1.098045489850e-2 -6.257449550854e-3 3.147045278781e-2 1.807109662130e-2 -1.600854591476e-2 -4.288558260430e-3 2.094463306717e-2 -1.930397935811e-2 6.161173260001e-4 -2.433046419200e-2 9.009309297507e-3 -1.732939235558e-2 1.190890144140e-2 9.707167234849e-3 -7.083639097450e-3 -1.387277648640e-2 6.709360409636e-3 -6.823062619075e-3 1.479811736447e-2 -2.306752030688e-2 -4.252348418064e-3 3.065860928267e-3 2.444543819837e-3 -1.422849473403e-2 -8.625910816438e-4 3.309793935325e-2 -2.812376885400e-3 1.047458422134e-2 1.439348023724e-2 3.655191647422e-4 -3.016431583868e-2 2.093620356625e-2 -7.165885121454e-3 1.032359832528e-2 8.519487157011e-3 1.807789274192e-3 8.777790636778e-3 -2.267700849321e-3 
-9.570154184348e-3 1.800385438946e-2 1.330535669067e-2 -8.341257336669e-3 -1.184454505612e-3 -9.113537814125e-3 -2.246604309956e-3 -1.163211178338e-2 -2.116546821812e-4 -4.885689186026e-3 4.558025092097e-2 1.805057142927e-3 -9.267790896899e-3 1.949910110126e-2 -1.562948007012e-2 -1.095608068664e-3 -6.980193308003e-3 2.089335340671e-2 -3.238166894734e-3 -2.965239414079e-2 3.494862658546e-2 1.777133335197e-2 8.568640770350e-4 -1.954967651610e-2 -4.608967077109e-3 -2.482766353044e-2 3.328818040497e-2 -7.496520759066e-3 3.859047593575e-2 -3.767386809449e-3 4.196237762724e-3 -1.960325679705e-2 -1.106302089232e-2 -1.236183780880e-2 -2.362725382572e-2 9.395525585984e-4 6.936315945944e-3 -7.778731897896e-3 -8.788988477046e-3 8.201986303693e-3 -1.396594293561e-2 1.059743566197e-2 2.386107016648e-2 2.227443023275e-3 -3.259026917828e-2 -3.778305451950e-3 -5.379047937906e-3 -3.571730320477e-3 3.778325688326e-3 -3.590127975520e-2 1.400140574510e-2 -2.221879489531e-3 2.667098166052e-2 2.452523581022e-2 -9.657367437078e-3 
-8.821422712175e-3 -3.317533944646e-2 -6.744534686469e-3 1.783063448183e-2 -8.482685828667e-4 3.194274766856e-2 2.014664266360e-3 -8.998206941946e-3 2.384205767789e-2 -2.344124004822e-2 -2.916087552256e-2 2.877083724137e-2 -4.134511168075e-2 1.590347525518e-3 -1.905478217194e-2 -6.582249204797e-4 7.342381215096e-3 -3.126393890873e-2 5.398084306830e-3 -2.105265567208e-3 3.731535736213e-3 3.013550344401e-2 -2.329360051354e-2 6.086763726451e-3 -2.122613198640e-2 -1.236056862104e-3 2.222984046577e-2 2.886603964200e-2 -3.738394981622e-2 3.504655545024e-3 -2.177581522364e-2 1.457278436940e-2 -1.319865960185e-2 1.041302296455e-3 2.870807517120e-2 -2.587411032817e-2 3.793177946331e-2 -6.791768859600e-3 8.186388626902e-3 8.142650742108e-3 1.820709217510e-2 -2.213414740149e-2 -1.096708271795e-2 1.165154455708e-2 2.975599620442e-2 1.434092502745e-2 -3.539666904159e-2 -2.803344298357e-2 1.327521038729e-2 -1.157409309147e-2 5.796699617626e-3 -3.447990929620e-2 2.200058563744e-2 3.150077696399e-3 1.998452878462e-2 
-9.365789784686e-3 -1.022899237825e-2 -3.628370712633e-3 -2.603897171537e-2 -3.741480482470e-3 -1.267571431558e-3 -3.529062258822e-2 -1.385333558451e-2 -1.678731370542e-2 1.442522923169e-2 -1.413483187357e-2 1.438827278089e-2 6.718806267572e-3 -6.697017455758e-3 -5.520204997192e-2 -8.257816332587e-3 -4.081780772225e-4 -5.957328859305e-3 -2.574362726616e-2 -1.004338533168e-2 1.182713940591e-2 1.256065979678e-2 -1.789789814845e-3 4.406262024689e-2 1.190423419447e-3 -2.212538966199e-3 -2.295325942937e-2 2.388831565985e-2 -6.256528824224e-4 -4.491593574411e-2 -2.037693788076e-2 2.192859750748e-2 -1.283527198583e-2 1.799576882229e-2 -3.761590392926e-3 -1.269162585102e-2 -1.224054749678e-2 -1.746274475642e-2 4.301319053265e-2 2.086438043467e-3 1.485540215638e-2 -2.346599838845e-2 -3.606491434937e-2 2.243648469138e-3 5.412657917505e-2 3.423166517859e-2 4.927884945940e-3 -3.360829528539e-2 6.725468815110e-3 -8.132502755269e-3 1.034944087856e-2 -1.315550616062e-2 3.861287297497e-2 -4.550579997997e-3 1.409300812981e-2 
1.224495271974e-2 1.658926229837e-2 1.377165806352e-2 -4.737251807402e-3 1.214396181217e-2 1.032740829946e-2 -1.060555989534e-2 -1.634931877186e-2 3.120475816839e-2 -1.108338322818e-2 -3.906585106662e-2 1.870743563278e-2 4.420850814759e-3 3.024495133219e-4 3.627154817244e-2 9.841556916683e-3 -1.673177808771e-3 -1.853831099091e-2 6.367564997894e-3 2.547155769175e-2 -2.006970697320e-2 -8.925169646467e-3 -2.432478293008e-2 3.978638427308e-3 5.925946324431e-3 4.488059857679e-2 1.334303280575e-4 2.504209504712e-2 1.127001851070e-2 -3.625362239661e-3 6.884876886986e-3 -1.839217923224e-2 -1.059978462305e-2 1.118677669864e-2 -9.917010994284e-3 3.892579231390e-2 -1.957498663114e-3 -1.805779118623e-2 -4.255768770438e-2 4.103739544200e-3 9.130744621683e-4 1.520939722375e-2 -1.125902825727e-2 5.908601158693e-3 1.443797234550e-2 6.324309246389e-3 -1.572364831415e-2 -2.669264272407e-2 -1.421248058791e-2 1.275302117134e-2 6.086010313509e-4 -2.468474571097e-2 -9.253882251753e-3 9.972891868606e-3 -1.619393430452e-2 
-4.524411969175e-2 1.025049875321e-2 2.381638793344e-3 2.060043577030e-2 -2.604591985621e-4 -1.045400393344e-2 -1.473003316469e-2 1.506538944131e-2 -7.331254628127e-3 8.395894890726e-3 -1.190499075498e-2 -1.001672880211e-2 -3.386389931577e-3 -4.625498197409e-3 -1.206670360619e-2 1.870340967415e-2 3.197424990118e-2 2.645703704521e-2 -3.603922258865e-3 -1.658244541060e-2 9.539955529299e-3 1.524908884911e-2 -3.793333684110e-3 1.588887518857e-3 -2.853878715562e-2 2.692322034675e-2 1.069784755050e-2 2.477028408499e-2 -6.779768346255e-3 7.346151657140e-3 -6.662409020634e-3 -1.502852564866e-2 1.785112230622e-2 -9.671691959025e-3 -1.356005295990e-3 -6.370196072686e-3 4.695227281591e-2 5.873850092401e-3 -5.781809511641e-3 -2.772328655531e-2 1.930781018568e-3 5.404294542289e-3 -1.303772334046e-2 7.642508570813e-3 1.075696360838e-2 -8.054087737296e-3 -1.414915287189e-2 -2.735150386298e-3 2.097661457040e-3 4.057567993433e-3 -1.414127463302e-2 -2.895660714270e-2 -1.214572097339e-2 -1.968006863624e-2 2.330903233985e-2 
1.171730097161e-2 -1.131350095216e-2 2.532782690849e-2 -2.029464462480e-2 9.634397720101e-3 -8.430080842544e-3 -2.228063739772e-2 1.250363038629e-2 2.117043630050e-2 -3.538287596079e-2 -1.129717175738e-2 -1.244595181177e-4 4.259642290841e-2 1.173709821520e-2 -5.990778977901e-4 -1.638261377750e-2 -1.531381235865e-2 -1.123030845604e-2 3.642913064790e-3 -7.345836064445e-3 -1.180333818227e-2 -1.180178269210e-2 1.933997201839e-3 4.677184559666e-3 1.626572658729e-2 -1.887446545162e-2 3.843907101749e-3 -7.574578344332e-3 -1.146633626397e-2 9.997380046261e-5 -1.026850723991e-2 -2.193542747746e-3 3.131200530723e-2 -1.350574028711e-2 7.316828312016e-3 3.130517850972e-2 5.249202679656e-3 9.406759861327e-4 1.184795005940e-2 6.820415104292e-3 1.414806560339e-2 2.796958233302e-2 -2.360328625225e-2 7.607322718798e-3 2.192297447577e-3 9.968335876843e-3 1.556261187111e-3 1.727046647183e-2 -2.376803849664e-2 2.050391636940e-2 -1.781042653837e-2 2.853493769798e-2 -2.788972688637e-4 2.057076798400e-2 -2.949464010769e-2 
-1.415854468960e-2 -1.583323746168e-2 -2.843773431400e-4 -2.813377552520e-2 2.236277172052e-3 -2.824374504879e-2 -7.915566357124e-4 -3.166325700420e-2 2.230186728050e-2 -1.053087664638e-2 -3.276222105946e-2 8.871199627855e-4 3.951960477527e-3 -1.236422374236e-2 -1.018509430143e-2 9.897720661945e-4 2.275474499195e-2 -2.920068583021e-2 -2.650957123281e-2 3.163486409846e-2 3.453018906523e-2 2.220289240643e-3 -1.265202010233e-2 -3.978910412656e-3 -2.485366295183e-3 8.691831705804e-4 6.413285051667e-3 5.722811754618e-3 -1.673014902691e-2 -8.466982734058e-3 2.666897390900e-2 -2.531510879796e-2 2.170584560565e-2 -6.513793775123e-3 2.460699399723e-2 1.247242259222e-2 -1.172254990171e-2 -2.124256994218e-3 1.023023622132e-2 6.190522829672e-3 4.726171979245e-3 1.737794858390e-2 2.244120866176e-2 -8.101240419120e-4 -1.778863319898e-3 1.038873408416e-2 2.066991980346e-2 1.347372325483e-2 3.145296724101e-3 -2.120592831101e-2 -8.867748384416e-3 1.952598015790e-2 1.754192107750e-2 3.666440833676e-2 4.702615676480e-3 
-2.023504501648e-2 2.093109625190e-2 5.812832719232e-3 5.160253014155e-5 -1.221093427360e-2 5.617699342698e-3 2.469283117355e-2 8.782454732901e-3 2.895805816001e-2 -6.162459957764e-3 -1.025051074113e-2 2.752665288876e-2 -2.027738501509e-2 -1.402337831733e-3 -2.076246801023e-2 5.772148112271e-3 6.980289373584e-3 -5.638573948271e-2 -1.747467137399e-2 -1.092225096042e-3 -8.243218478542e-3 -1.665845714398e-2 -1.890878130179e-5 -4.157064495336e-2 5.769244401004e-3 3.142719250521e-3 2.238234975701e-2 -9.945400426186e-3 6.743906122740e-3 -3.039302508924e-2 -1.700887910621e-2 -3.004948583776e-2 2.722051059188e-2 2.019019704591e-3 -1.404913032771e-2 1.465002346085e-2 -3.901304238994e-3 1.368654894825e-2 1.446981279131e-2 1.147341246815e-2 4.010298721159e-3 -2.125607094411e-2 7.085337967071e-3 -7.386789565251e-3 6.201822631635e-3 -1.007513838094e-2 -7.998044263761e-3 -8.929873443387e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.620072847544e-2 9.956243238905e-2 -3.456992916229e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.638573948271e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.806683602642e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.638573948271e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015777607559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955895120685e-1 5.085569116093e-1 4.668929158454e-1 7.489578766306e-1 4.558788286041e-1 4.981063466114e-1 1.907475251059e-1 4.873364800841e-1 4.882005015729e-2 3.115956266599e-2 7.055992333269e-3 3.125796902228e-2 4.541763682102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022562740325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.031089142372e-1 5.034537691855e-1 4.687136083503e-1 7.638231145520e-1 4.590077861118e-1 4.718676232294e-1 1.832537162498e-1 5.069111909948e-1 4.620084869957e-2 2.655750347842e-2 5.757974298795e-3 3.502539695549e-2 4.888129398235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988444588867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907082798689e-1 5.854487882367e-1 3.926627986833e-1 5.813029279514e-1 4.020558089737e-1 5.350675266156e-1 3.043595881315e-1 5.086126833698e-1 4.950383167245e-2 6.431214848514e-2 6.140809168941e-2 5.658766942987e-2 5.641444575946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033537986709e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157604870351e-1 4.988708206980e-1 4.705335828859e-1 7.513208270988e-1 4.921603322199e-1 4.929933732899e-1 1.959920846946e-1 4.566782354881e-1 4.792898250987e-2 2.821588870319e-2 1.251706652394e-2 2.596822724484e-2 4.459807831674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012938207069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954433327736e-1 5.085232665437e-1 4.565905781683e-1 7.555651570569e-1 4.584108762001e-1 5.001837752206e-1 1.905875856473e-1 4.871277562211e-1 4.752803011383e-2 3.016456491476e-2 6.909702022216e-3 2.951652656491e-2 4.638705562214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997618612449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012507646540e-1 5.802750615718e-1 4.061183996432e-1 5.925371790091e-1 3.980238866290e-1 4.848237538816e-1 2.941581898464e-1 5.554139576860e-1 5.618783423672e-2 5.527431689030e-2 6.092675288118e-2 6.299871186732e-2 4.962980365193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984692327519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970745655345e-1 5.834016316495e-1 3.973266703706e-1 5.841984783388e-1 3.882532984392e-1 4.978526093987e-1 2.892541809596e-1 5.643583331373e-1 5.361755172594e-2 5.048022401451e-2 6.433507674468e-2 6.425429828276e-2 5.028540892322e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017019777832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916041992814e-1 5.097944885668e-1 4.583259551451e-1 7.583037791476e-1 4.592884291756e-1 4.958681325087e-1 1.925162028376e-1 4.874711567537e-1 4.750545886006e-2 3.139749701518e-2 7.161125267904e-3 3.084202696485e-2 4.694132630769e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989168385270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803495242086e-1 5.176374744770e-1 4.568332411388e-1 7.504267597711e-1 4.327876093489e-1 4.959357460823e-1 1.816111748207e-1 5.111724623076e-1 4.704777666853e-2 3.052923340069e-2 3.919697872835e-3 3.425977564517e-2 4.665790952784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998666271751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762429524299e-1 5.201877150340e-1 4.443042472683e-1 7.534496060539e-1 4.533012721046e-1 5.026830091146e-1 1.793424072399e-1 5.014597126896e-1 4.657347595956e-2 3.500038425229e-2 3.446482467275e-3 3.419028864014e-2 4.848471849707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009387538356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956596734332e-1 5.095976449155e-1 4.280230802233e-1 7.489410647310e-1 4.727321026645e-1 5.159670616070e-1 1.875792514761e-1 4.851164418021e-1 4.662354057946e-2 3.478367099187e-2 6.400607515921e-3 2.894048389300e-2 4.902291452343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973111600980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919002533255e-1 5.845568514310e-1 4.085579591143e-1 5.696536176823e-1 3.811766892762e-1 5.386030471074e-1 2.984589279751e-1 5.226593520722e-1 4.954539178241e-2 5.640960848830e-2 6.780769765573e-2 5.327378588457e-2 5.050841918505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019038748339e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978951762409e-1 5.063677789034e-1 4.623001199319e-1 7.683802032114e-1 4.512926818884e-1 4.987469893061e-1 1.803861173653e-1 4.919837255166e-1 4.821679275308e-2 3.175204519101e-2 4.434520304952e-3 3.042727110879e-2 4.685532661746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020396163717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012395180942e-1 5.047728854441e-1 4.673521996551e-1 7.600366118467e-1 4.623208989258e-1 4.731890355786e-1 1.836801676271e-1 5.058547384696e-1 4.540940233235e-2 2.702601048864e-2 5.353176685253e-3 3.557599367758e-2 4.858552489155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996696658958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926688266569e-1 5.825803632765e-1 3.959779751428e-1 5.922947793018e-1 4.112021120846e-1 5.313669324469e-1 3.048401363153e-1 4.969428927423e-1 5.029127211374e-2 6.361225146261e-2 5.989654163339e-2 5.784802922910e-2 5.717454655231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032887394369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158069548220e-1 4.982023202014e-1 4.680539558919e-1 7.534578790505e-1 4.803021398024e-1 4.948890407445e-1 1.983604016567e-1 4.635451745130e-1 4.764155830033e-2 2.956544000526e-2 1.145814270055e-2 2.556957942762e-2 4.603480725321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013152474387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949032077620e-1 5.098431880553e-1 4.529627393052e-1 7.549916281948e-1 4.677059211816e-1 5.060845553116e-1 1.855854302821e-1 4.799428245049e-1 4.729608710796e-2 3.280111459284e-2 5.921271427090e-3 2.866522254908e-2 4.644928411231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992959636536e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968593846841e-1 5.829970824499e-1 3.907014756199e-1 5.998993337660e-1 3.962521553227e-1 4.953779835128e-1 2.923549391738e-1 5.537900679686e-1 5.801105215763e-2 5.837161550371e-2 5.700827191174e-2 6.098476403504e-2 5.035151043004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980048095283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961298180205e-1 5.843450267520e-1 4.070356429338e-1 5.661733121199e-1 3.916464760459e-1 4.980910627505e-1 2.964093143102e-1 5.595867838100e-1 5.136994721923e-2 4.702681910344e-2 6.874372304957e-2 6.467377394234e-2 4.881639522579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012920845235e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902351999170e-1 5.113867965205e-1 4.622080205909e-1 7.478329873139e-1 4.666789449735e-1 4.970194304832e-1 1.976821809951e-1 4.782913583927e-1 4.773360600150e-2 3.049768508301e-2 8.376164386222e-3 2.929660357604e-2 4.568186700094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997420409620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790715723348e-1 5.182884982877e-1 4.482265300038e-1 7.605361190163e-1 4.452717630481e-1 5.057372557008e-1 1.748486686358e-1 5.015012187518e-1 4.788998318121e-2 3.255003904708e-2 2.205526693982e-3 3.450515042469e-2 4.678808449346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999866900200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821650958488e-1 5.166455214489e-1 4.441810812245e-1 7.558488550172e-1 4.492005410351e-1 5.010022498444e-1 1.787170482601e-1 5.062853005614e-1 4.564324317945e-2 3.351858966182e-2 2.961065113069e-3 3.485682976861e-2 4.884147923697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994667820701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782232649145e-1 5.196703198054e-1 4.379457350888e-1 7.478011216500e-1 4.464352018383e-1 5.064160491417e-1 1.811478149820e-1 5.090891043068e-1 4.568639566755e-2 3.348316662839e-2 2.975992087676e-3 3.562610784061e-2 5.016754674893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015517143145e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950073481149e-1 5.096186728351e-1 4.520275894676e-1 7.524906709170e-1 4.886536904028e-1 5.029985785169e-1 1.901247027766e-1 4.645767132505e-1 4.655707954304e-2 3.224004958271e-2 8.426378779310e-3 2.651596955252e-2 4.627969940579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011572977768e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979516813937e-1 5.079475280560e-1 4.521415335412e-1 7.381138385763e-1 4.733422990540e-1 5.011422169606e-1 1.961882822783e-1 4.822120058782e-1 4.645896237400e-2 3.407153602283e-2 7.656987193809e-3 2.712667445840e-2 4.721943198101e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024245395386e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997129554861e-1 5.048510045412e-1 4.660789355795e-1 7.711634046313e-1 4.554207656729e-1 4.780627597164e-1 1.808503830317e-1 5.059157927799e-1 4.649084772923e-2 2.652226351838e-2 5.552284279917e-3 3.464678838309e-2 4.897721003619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986691715332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932775469576e-1 5.871836749582e-1 3.873516217501e-1 5.593436359751e-1 4.269210953613e-1 5.428084138209e-1 3.016805928784e-1 5.057736822157e-1 4.699889543677e-2 6.413198270325e-2 6.873157934714e-2 4.984260727712e-2 5.264638665028e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974585031387e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884416842303e-1 5.891005092771e-1 4.020839293638e-1 5.938265688402e-1 3.649143514871e-1 5.412150212861e-1 2.856023940333e-1 5.297567325841e-1 5.241968989681e-2 5.390299993164e-2 5.432945740071e-2 6.601462985887e-2 5.297706319727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982757073673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989489901971e-1 5.802480507017e-1 4.052396590949e-1 5.845563670098e-1 3.996651943836e-1 5.328835737916e-1 2.960775592143e-1 5.076911907393e-1 4.990336760135e-2 5.705846025237e-2 6.461885478903e-2 5.432464160092e-2 5.154116429716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991976028238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948094988873e-1 5.811158346617e-1 3.986756622956e-1 5.881947251651e-1 4.069917749641e-1 5.311049477244e-1 3.020876043111e-1 5.039338685122e-1 5.030047530506e-2 6.449477843158e-2 6.064523337875e-2 5.475420527823e-2 5.486741932278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032926387016e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170866497442e-1 4.964998159212e-1 4.646234661776e-1 7.797753535824e-1 4.637200728261e-1 4.758203344761e-1 1.741070648476e-1 5.013291041126e-1 4.700131021089e-2 2.672130477475e-2 6.047683269150e-3 3.194655821447e-2 4.824766885879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000193005358e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767452974669e-1 5.172812587360e-1 4.487902772047e-1 7.540260877139e-1 4.464891611758e-1 4.960345702767e-1 1.832837915595e-1 5.086952804990e-1 4.629495672155e-2 3.375557052324e-2 2.761380272481e-3 3.783669269196e-2 4.819868051584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994382478728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793898542384e-1 5.174865213612e-1 4.574621405486e-1 7.461613805549e-1 4.376033560326e-1 4.937594085387e-1 1.858334260294e-1 5.105192005386e-1 4.688547019489e-2 3.192698091181e-2 4.450700219399e-3 3.599406268276e-2 4.690997687660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011906622444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935023872611e-1 5.096390517428e-1 4.404271696460e-1 7.560434009196e-1 4.710310315806e-1 5.154190385117e-1 1.846744826274e-1 4.777281403720e-1 4.958155472886e-2 3.499800650761e-2 5.370379525818e-3 2.769960181971e-2 4.579237720092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009616158955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978119999448e-1 5.079573745521e-1 4.418381986548e-1 7.598144223819e-1 4.628565550295e-1 5.150803762183e-1 1.794749222014e-1 4.824995154905e-1 4.984315207750e-2 3.361858881884e-2 4.755501985392e-3 2.855493096037e-2 4.551062063906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973790052529e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906769896601e-1 5.864856097063e-1 4.047921382092e-1 5.731666733826e-1 3.845917612969e-1 5.361020007193e-1 2.972076778925e-1 5.231751326246e-1 5.059030477055e-2 5.648316157500e-2 6.489590915526e-2 5.497845607877e-2 5.064423745747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995668876251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814756053328e-1 5.155960214701e-1 4.620649158984e-1 7.502303802592e-1 4.468092738174e-1 4.913739488369e-1 1.882778604871e-1 4.947572712339e-1 4.799487128233e-2 3.391294437347e-2 5.209108193063e-3 3.268825734740e-2 4.527841771844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997660220149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839666359868e-1 5.147195925730e-1 4.515198029749e-1 7.583136739806e-1 4.552983769357e-1 4.911756854537e-1 1.814209746382e-1 4.986078345268e-1 4.625669186782e-2 3.132250144800e-2 4.678060356219e-3 3.365964455627e-2 4.672074485137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000399094135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801986641446e-1 5.176875366880e-1 4.501947861721e-1 7.601213016061e-1 4.582467209603e-1 4.964873190808e-1 1.760039673290e-1 4.968046910316e-1 4.618011460677e-2 3.390021374419e-2 2.770281203978e-3 3.386914248573e-2 4.793435508125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996194831379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826190392192e-1 5.168910492167e-1 4.546831786232e-1 7.628704597059e-1 4.444032121167e-1 4.966181263719e-1 1.724866834963e-1 5.015699942700e-1 4.764639477816e-2 3.503651841689e-2 1.915363446208e-3 3.282565549382e-2 4.662915622455e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001075545629e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834181296027e-1 5.143979594807e-1 4.529739763954e-1 7.643202723473e-1 4.478448417070e-1 4.916055145336e-1 1.771249138178e-1 5.045648121501e-1 4.585083499660e-2 3.402903773119e-2 3.581845667843e-3 3.365578310581e-2 4.770762409277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997753144987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874786042925e-1 5.136840385312e-1 4.505522333741e-1 7.646028237259e-1 4.531433463977e-1 5.037971699441e-1 1.685018573681e-1 4.924231158306e-1 4.843592964800e-2 3.500909207610e-2 2.871076876114e-3 3.217909531327e-2 4.507476160890e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001043224605e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871101502465e-1 5.134037902413e-1 4.487742095884e-1 7.705127156841e-1 4.551419912854e-1 5.039791323535e-1 1.685905614396e-1 4.905959695932e-1 4.833767106103e-2 3.539553759689e-2 2.142864610070e-3 3.176182906585e-2 4.529680183933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991895454920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805263878359e-1 5.168201132749e-1 4.514393206899e-1 7.464904952564e-1 4.464727219271e-1 5.021891328805e-1 1.885075165900e-1 4.943555065522e-1 4.879454509462e-2 3.550154950646e-2 3.689694641085e-3 3.159615205327e-2 4.551231861771e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013608876851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922324261774e-1 5.098875669229e-1 4.840011035535e-1 7.405461047605e-1 4.411569637659e-1 4.610153996107e-1 2.006388583673e-1 5.220804376714e-1 4.532840767570e-2 2.450137240860e-2 8.433271559226e-3 3.587631781482e-2 4.791064656276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999681794024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785083333389e-1 5.180010712365e-1 4.462183966832e-1 7.609496883978e-1 4.460207983426e-1 5.016921140491e-1 1.754718078960e-1 5.063546936520e-1 4.724385932136e-2 3.334866647629e-2 2.258496557808e-3 3.600778024121e-2 4.760608783109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993080669732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807266441324e-1 5.185198950059e-1 4.473230387152e-1 7.463299003516e-1 4.478205057600e-1 4.995342702447e-1 1.831427504830e-1 5.053715999161e-1 4.706995249242e-2 3.288154118690e-2 4.110540142679e-3 3.287823703231e-2 4.737179426887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014685108287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989832221405e-1 5.056384954872e-1 4.963184581549e-1 7.349154432636e-1 4.478780387953e-1 4.500748872676e-1 2.047320663087e-1 5.148654952358e-1 4.490152963484e-2 2.423945178288e-2 1.001763031844e-2 3.507992084708e-2 4.704046905019e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994485779534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764993489211e-1 5.188198636928e-1 4.500297878055e-1 7.421788741111e-1 4.422297952551e-1 5.036190596026e-1 1.921451003383e-1 5.020471353249e-1 4.840096871013e-2 3.509557307538e-2 4.790038060304e-3 3.278701037205e-2 4.584322426498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991705907301e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758810872191e-1 5.216753082886e-1 4.408119955047e-1 7.494588066425e-1 4.428710938087e-1 5.054106703060e-1 1.785302421771e-1 5.119217594293e-1 4.765900462435e-2 3.280232264647e-2 2.668221568683e-3 3.387821496244e-2 4.813718012255e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998281407540e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.754153164397e-1 5.203254901116e-1 4.498600230412e-1 7.510354265906e-1 4.390974169985e-1 5.000920742408e-1 1.798935493557e-1 5.134200701901e-1 4.730600772994e-2 3.238650533244e-2 2.730575490997e-3 3.863145054909e-2 4.808750146914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024347201697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064006305846e-1 5.002586663544e-1 4.852587903937e-1 7.664902866739e-1 4.520590436913e-1 4.591582763552e-1 1.846661311645e-1 5.080810456836e-1 4.543991418251e-2 2.541826740660e-2 8.126156895108e-3 3.559171248525e-2 4.739827982648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995993931480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783210068055e-1 5.185087016208e-1 4.489845882792e-1 7.578804701353e-1 4.456262048403e-1 5.001717530702e-1 1.791641026215e-1 5.039930168763e-1 4.683845698765e-2 3.399488434001e-2 2.506694288571e-3 3.256593529253e-2 4.743811632228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996130248066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828765533717e-1 5.164791082238e-1 4.487286330733e-1 7.601739749669e-1 4.497760560940e-1 5.010670736806e-1 1.759308490664e-1 4.988839942481e-1 4.767844534911e-2 3.355565690276e-2 3.126972570069e-3 3.140576968443e-2 4.644716083436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003070169524e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839804721409e-1 5.151114253208e-1 4.553296935286e-1 7.517912760438e-1 4.474999639243e-1 4.981141564696e-1 1.798622025242e-1 5.030662241848e-1 4.821299315247e-2 3.290690095677e-2 3.762937457621e-3 3.695684244161e-2 4.647508137874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021978337525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038272363526e-1 5.031028488293e-1 4.945391665708e-1 7.514659805559e-1 4.540605506134e-1 4.517959329916e-1 1.943636111611e-1 5.084571022059e-1 4.474456228815e-2 2.398068134426e-2 9.184826445734e-3 3.530587921240e-2 4.714995895373e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995155058669e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820190375135e-1 5.163671701570e-1 4.521523829029e-1 7.535721638837e-1 4.455010756123e-1 5.016660130740e-1 1.803631892252e-1 4.990867828749e-1 4.813823223673e-2 3.466173109836e-2 3.555968129142e-3 3.194627564180e-2 4.612503631945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995961826670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839249250689e-1 5.165210135628e-1 4.508150590987e-1 7.645926937162e-1 4.536518239627e-1 4.968115809492e-1 1.695627800788e-1 4.987795369777e-1 4.671809558305e-2 3.270640785722e-2 2.202916133689e-3 3.231976747426e-2 4.735522620627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992735752702e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793904786770e-1 5.186120694291e-1 4.511059620165e-1 7.520712174880e-1 4.489297626928e-1 4.950486104806e-1 1.809007244869e-1 5.027336448280e-1 4.733498311656e-2 3.219721595728e-2 3.980766184555e-3 3.378230775491e-2 4.664800959014e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995715409477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809769215969e-1 5.164662807200e-1 4.659461411310e-1 7.461026422050e-1 4.465163997705e-1 4.859927557483e-1 1.914894615225e-1 4.960612773543e-1 4.777007866842e-2 3.383599813371e-2 6.128639307542e-3 3.325541278485e-2 4.517340053365e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011588498440e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940443928623e-1 5.087157814003e-1 4.792596460322e-1 7.505692453534e-1 4.501288924347e-1 4.624480871466e-1 1.930096631263e-1 5.127898497469e-1 4.502084887798e-2 2.559992933552e-2 8.042534183908e-3 3.419236385973e-2 4.776726408032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995889946292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808164268726e-1 5.172818981516e-1 4.465547795373e-1 7.494477164305e-1 4.529217771339e-1 5.050833323083e-1 1.819315427618e-1 4.968620233731e-1 4.771604735313e-2 3.433616631467e-2 3.961306889728e-3 3.302941948000e-2 4.594750968547e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997803505159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807200089427e-1 5.174700127635e-1 4.476629915354e-1 7.682528947971e-1 4.507086856699e-1 5.036238803218e-1 1.698856732257e-1 4.972430048808e-1 4.846830456291e-2 3.374762938789e-2 1.962816306461e-3 3.181851318815e-2 4.623908957627e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001369440036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763828855804e-1 5.196886291098e-1 4.537492421617e-1 7.566543202811e-1 4.492411884151e-1 4.924115659228e-1 1.823108465878e-1 5.035914236517e-1 4.618294341404e-2 3.561592611009e-2 3.542711578775e-3 3.409207078437e-2 4.790568643857e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003743029087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845514463013e-1 5.145971621302e-1 4.535662816656e-1 7.569657613384e-1 4.544813893473e-1 4.916315567270e-1 1.795781137759e-1 5.016616154706e-1 4.615291882606e-2 3.273431447470e-2 3.941384093010e-3 3.637830119132e-2 4.750278374570e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994796798395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777564262109e-1 5.186385864935e-1 4.453139500178e-1 7.507384013140e-1 4.386494152872e-1 5.068153607262e-1 1.816585382654e-1 5.077531891868e-1 4.825275938534e-2 3.404060792744e-2 2.989530823234e-3 3.554816584647e-2 4.664186691044e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017141266436e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973539737914e-1 5.076039019320e-1 4.398389399348e-1 7.624228603577e-1 4.709084915288e-1 5.121580731992e-1 1.839018782241e-1 4.807732149732e-1 4.834933247586e-2 3.414542541784e-2 5.334374126296e-3 2.707674995949e-2 4.727405051492e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985859666363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892528057416e-1 5.871810811853e-1 3.881378666606e-1 5.843431840898e-1 3.880597318885e-1 5.492835085363e-1 2.947198135001e-1 5.211611321213e-1 5.195304045498e-2 5.967000796091e-2 6.114614041355e-2 5.725146239798e-2 5.369989141183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018518146263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937579516838e-1 5.088628031241e-1 4.891053837965e-1 7.437152427046e-1 4.492902243974e-1 4.573864983568e-1 1.996959629979e-1 5.122582268848e-1 4.509602969317e-2 2.414714709049e-2 8.919928535809e-3 3.877214765991e-2 4.751059933774e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013858624916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893526715852e-1 5.136033948887e-1 4.695816125590e-1 7.666508612595e-1 4.354912395940e-1 4.761409664854e-1 1.719006348406e-1 5.256776887049e-1 4.704134568454e-2 2.612383476868e-2 3.925546608212e-3 3.875424949369e-2 4.961457844395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978206922298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944001594312e-1 5.864465243047e-1 3.770987179785e-1 5.805101573010e-1 3.952346663528e-1 5.508804631993e-1 2.917655791515e-1 5.217914597233e-1 5.017606524358e-2 6.121612223868e-2 6.373264964212e-2 5.148935389075e-2 5.346500384047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016275784879e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954674737353e-1 5.079159402167e-1 4.459220689669e-1 7.574119399560e-1 4.792280593613e-1 5.058482838259e-1 1.901275937134e-1 4.739490619732e-1 4.674492889392e-2 3.381590297551e-2 6.850732726052e-3 2.610900072848e-2 4.688479780643e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012127983967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931310863954e-1 5.088971007253e-1 4.626262826832e-1 7.600602487087e-1 4.605435306185e-1 4.956119022906e-1 1.876064445531e-1 4.825621340002e-1 4.821014334352e-2 3.090884072999e-2 7.741249628380e-3 2.867399962198e-2 4.555502066818e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995305566534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784601396363e-1 5.188257885225e-1 4.405279246824e-1 7.518817845842e-1 4.535110213066e-1 5.033818420538e-1 1.778629176610e-1 5.056787264201e-1 4.597749087114e-2 3.308014486608e-2 2.914402496399e-3 3.411436482072e-2 4.908901861241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995479586612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801735272117e-1 5.174037456883e-1 4.410728918975e-1 7.529324364571e-1 4.604894534397e-1 5.024654731580e-1 1.798096175861e-1 4.978714001166e-1 4.548238956720e-2 3.332251989334e-2 4.056994356044e-3 3.220721373161e-2 4.819192350932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014767598031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001788604826e-1 5.071265066407e-1 4.610897945432e-1 7.503801762237e-1 4.624475301592e-1 5.090782819665e-1 1.855666130698e-1 4.764433986541e-1 4.973897589058e-2 3.525161273091e-2 5.740839878408e-3 2.703912140180e-2 4.468588638941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039561529153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.118151989056e-1 5.034770852018e-1 4.802353148663e-1 7.605178316300e-1 4.989408633093e-1 4.876920631769e-1 1.871696633276e-1 4.493699689345e-1 4.816648244883e-2 2.901213375142e-2 1.304264225855e-2 2.448190252758e-2 4.564037881495e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974016187996e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975048481916e-1 5.872050641568e-1 4.199473650937e-1 5.489679217181e-1 3.965165095177e-1 5.048556510548e-1 2.890057702743e-1 5.546889520922e-1 4.968572386371e-2 4.262066550370e-2 7.145145201227e-2 6.391445220338e-2 4.765181231379e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996966815258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974648942942e-1 5.828719805832e-1 3.766501798943e-1 6.089411722020e-1 4.061914332921e-1 5.107223161187e-1 2.882508772080e-1 5.404285538970e-1 6.110979453120e-2 6.630396511420e-2 5.035037031013e-2 5.768236105017e-2 4.999891676244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023739377384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014710786085e-1 5.056999021355e-1 4.604011105300e-1 7.615665141625e-1 4.543110420483e-1 5.063584147313e-1 1.772182412725e-1 4.920040929476e-1 4.941155968800e-2 3.463570023118e-2 3.179718277164e-3 3.003082435370e-2 4.745117839760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992096059567e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015357846346e-1 5.797197437127e-1 4.106803297664e-1 5.933464902426e-1 3.763179409391e-1 5.308330521896e-1 2.980884845080e-1 5.223420579302e-1 5.259264780973e-2 5.458089298429e-2 5.849720921922e-2 6.019354812237e-2 5.336787750788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981415580621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.912964928400e-1 5.863536487046e-1 3.818264288794e-1 5.568107832140e-1 4.256675388855e-1 5.426983241098e-1 3.063633958473e-1 5.053890259407e-1 4.672213305505e-2 6.518361072791e-2 6.806960142278e-2 5.095958423825e-2 5.407501275566e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019792541123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007946062185e-1 5.050192056139e-1 4.614906318383e-1 7.700929489004e-1 4.536623844469e-1 4.801774839818e-1 1.767353134872e-1 5.092276296008e-1 4.638164790673e-2 2.717019774924e-2 4.673133428599e-3 3.524652466348e-2 4.912083328746e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995182893608e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796704308593e-1 5.168487363994e-1 4.571783862127e-1 7.548244447030e-1 4.414955791549e-1 4.946782097830e-1 1.795962297782e-1 5.062544037716e-1 4.748798173032e-2 3.070181778271e-2 3.425444033172e-3 3.646884193858e-2 4.655238746156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977906451373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897687589931e-1 5.893843726726e-1 3.937379748024e-1 5.528241778534e-1 4.192478480382e-1 5.439263932618e-1 2.955741651344e-1 5.155074734771e-1 4.687814484711e-2 5.949871276658e-2 6.995653345687e-2 4.967829146770e-2 5.192360460196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997922720068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018930020403e-1 5.792480375542e-1 3.938526445865e-1 6.060092152049e-1 3.951285001038e-1 5.354459328194e-1 2.904537127552e-1 5.137879117564e-1 5.211313576114e-2 5.948139858012e-2 5.480723914928e-2 5.903393425452e-2 5.666805550205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018828176286e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022075355378e-1 5.034152210414e-1 4.873035700003e-1 7.593111314968e-1 4.517080805653e-1 4.554892619099e-1 1.866960354846e-1 5.122233702618e-1 4.538198721406e-2 2.538831662744e-2 6.743308025638e-3 3.507644965755e-2 4.788390846386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995638967209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849298402801e-1 5.155658230652e-1 4.521949567885e-1 7.530348509340e-1 4.495609053650e-1 4.953423577858e-1 1.788939767557e-1 5.034005955356e-1 4.668297066031e-2 3.178298460386e-2 3.717811039206e-3 3.355347278485e-2 4.697842161123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974796182173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864045861970e-1 5.912620538020e-1 4.059679135371e-1 5.565124948246e-1 3.930894453845e-1 5.376202642162e-1 2.993843139956e-1 5.262058525566e-1 4.834247514251e-2 5.705870421721e-2 6.845920961682e-2 5.367496486637e-2 5.081390381681e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027132241024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032196167361e-1 5.074406003890e-1 4.316661660397e-1 7.743023518659e-1 5.060227546573e-1 5.211897811236e-1 1.719373430565e-1 4.515263631615e-1 4.902567477766e-2 3.230152524692e-2 8.918263848792e-3 2.312508655881e-2 4.645671356231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995473097243e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790518341677e-1 5.173645528335e-1 4.559957606075e-1 7.475082828013e-1 4.406032491061e-1 5.060511754126e-1 1.844131356271e-1 4.981534222600e-1 4.980429401103e-2 3.605336691504e-2 2.940484871770e-3 3.227284312971e-2 4.526069549923e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989845286494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784202750517e-1 5.185528471342e-1 4.481359506142e-1 7.525291328330e-1 4.433652297661e-1 5.034687668107e-1 1.771082301585e-1 5.050972674281e-1 4.757198218911e-2 3.300307556549e-2 2.982805616023e-3 3.316113141472e-2 4.644859191243e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035922522683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188586681787e-1 4.964979259873e-1 4.787415420904e-1 7.469224406210e-1 4.857976045039e-1 4.831696051925e-1 2.039829306353e-1 4.625972630525e-1 4.763014095723e-2 2.582759785889e-2 1.384906542018e-2 2.757319060267e-2 4.447454758301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985035763511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840827673503e-1 5.877599865842e-1 3.884040294191e-1 5.876023160423e-1 3.970470251968e-1 5.366732270791e-1 3.021148028846e-1 5.131302256963e-1 5.054986653188e-2 6.303092147041e-2 5.796427386577e-2 5.888297273118e-2 5.779334865909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021553225207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.048287140973e-1 5.033399719492e-1 4.714872537133e-1 7.637854889144e-1 4.588508618281e-1 4.701784894930e-1 1.815818070267e-1 5.055716835717e-1 4.590577087951e-2 2.688252696733e-2 5.323054566738e-3 3.507882753487e-2 4.873877466504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017273978940e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992066986899e-1 5.052516544429e-1 4.673594545699e-1 7.551400785182e-1 4.470805995603e-1 4.924665534871e-1 1.922803098287e-1 4.964958989475e-1 4.792995958344e-2 3.060379268889e-2 6.221721353309e-3 3.135299162498e-2 4.588426564501e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011405110809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919278038761e-1 5.096189379784e-1 4.607775737430e-1 7.511178279455e-1 4.507088132066e-1 4.937129705633e-1 1.972653116122e-1 4.928496033297e-1 4.783916357480e-2 3.067865557640e-2 7.827326851438e-3 3.106907686811e-2 4.601204568359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992045533106e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988477484614e-1 5.796033149324e-1 4.070427500941e-1 5.787767772416e-1 3.987167610265e-1 4.737980352654e-1 3.031174876245e-1 5.647071571132e-1 5.276311809583e-2 4.806139435379e-2 6.862606416340e-2 6.683370500294e-2 5.115121973098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995161167160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.050986587360e-1 5.769132966138e-1 3.939823855264e-1 6.053988325863e-1 4.070155124213e-1 4.755098604717e-1 2.935682033413e-1 5.530659579192e-1 5.640510864582e-2 5.516362224612e-2 5.937430647295e-2 6.256317947275e-2 5.110224270622e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008803732575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.927762297750e-1 5.092896677966e-1 4.584495240358e-1 7.517010027055e-1 4.481513380764e-1 4.982726618982e-1 1.944951514047e-1 4.917402909240e-1 4.835431536317e-2 3.271431477649e-2 6.298293548404e-3 3.082306263890e-2 4.573787963166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014393151209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882011714429e-1 5.135116073052e-1 4.695998645745e-1 7.539271853279e-1 4.447606972110e-1 4.767917846408e-1 1.855259938811e-1 5.199179284837e-1 4.591406222606e-2 2.585096342295e-2 5.631098063188e-3 3.581987772525e-2 4.894091690426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998331138144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760782628872e-1 5.202212678791e-1 4.328417001364e-1 7.551408420476e-1 4.485980619351e-1 5.108634631655e-1 1.803233554692e-1 5.066007297961e-1 4.715620583453e-2 3.394954370495e-2 2.966882605488e-3 3.501189947455e-2 4.857892320812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994729792007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762957473312e-1 5.200655179468e-1 4.473534302138e-1 7.515002000021e-1 4.433715905698e-1 4.992502720292e-1 1.816231502919e-1 5.082814131238e-1 4.651072058695e-2 3.365164741386e-2 3.673330263698e-3 3.466813084430e-2 4.848464138957e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017865870575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973260505839e-1 5.067778978332e-1 4.671652353461e-1 7.625169104295e-1 4.474706614666e-1 4.783571662538e-1 1.826103436054e-1 5.140186400530e-1 4.608314962882e-2 2.652898346519e-2 5.478544161078e-3 3.490555213832e-2 4.862673561004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994065857144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776786669045e-1 5.196289128420e-1 4.467841533853e-1 7.535973590853e-1 4.436219972509e-1 5.063555286638e-1 1.772714097398e-1 5.043784179308e-1 4.815019414045e-2 3.397015841236e-2 2.414410996281e-3 3.337706876479e-2 4.683757902795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993288790574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760398523232e-1 5.197617536780e-1 4.457157733768e-1 7.512801511561e-1 4.390567617613e-1 5.034976693977e-1 1.801970117901e-1 5.126842961803e-1 4.750004047112e-2 3.331868194139e-2 2.739591579449e-3 3.395841818891e-2 4.753878872948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998133494650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791890734925e-1 5.176268928396e-1 4.493797797752e-1 7.620658724419e-1 4.460573275827e-1 5.004684193488e-1 1.747572269557e-1 5.042268519349e-1 4.690644107329e-2 3.305631026152e-2 2.365860081685e-3 3.467687343917e-2 4.735656542272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997149929266e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812551169061e-1 5.171201920412e-1 4.452374859247e-1 7.614827862172e-1 4.427661891093e-1 5.062738420524e-1 1.713991121566e-1 5.081360816929e-1 4.680556146713e-2 3.274354424945e-2 1.727310777072e-3 3.429381362668e-2 4.790889304500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020259421439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994221295679e-1 5.055069648931e-1 4.671178999278e-1 7.586739271083e-1 4.615937481010e-1 5.014092619386e-1 1.835992134546e-1 4.789752803382e-1 4.954548531881e-2 3.514798443994e-2 5.950746580393e-3 2.812365276925e-2 4.519312700094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993594747893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769483386789e-1 5.185303339727e-1 4.365118364095e-1 7.513844973244e-1 4.572486366773e-1 5.117306387612e-1 1.822854996484e-1 4.945156319418e-1 4.701377761285e-2 3.591694824914e-2 3.462392685580e-3 3.089182937984e-2 4.715438655137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017636455987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992149094506e-1 5.057389508209e-1 4.532111978621e-1 7.504075890795e-1 4.843420231849e-1 5.068949561410e-1 1.915399974838e-1 4.651749477750e-1 4.757159059169e-2 3.315205012859e-2 7.320498058796e-3 2.732943355274e-2 4.573831185719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995533070296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.013883019003e-1 5.803878282596e-1 3.866700700783e-1 6.080146327088e-1 3.954271324198e-1 5.104680407102e-1 2.923259338302e-1 5.395757695831e-1 6.068048122621e-2 6.542410943648e-2 5.182912212518e-2 5.303012601197e-2 5.031152200540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014880621203e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.945880993852e-1 5.100110594340e-1 4.609057869008e-1 7.526096398797e-1 4.614570150633e-1 5.032356190087e-1 1.852271132622e-1 4.846365124145e-1 4.807358448297e-2 3.385013873809e-2 6.034773273617e-3 2.757322551960e-2 4.667805384009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984105882850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930668524982e-1 5.841550461622e-1 4.056859612502e-1 5.801353520721e-1 3.968695016956e-1 5.045992173128e-1 2.905557236921e-1 5.490828296875e-1 5.475659582110e-2 5.446440254194e-2 6.174119763683e-2 6.174799425164e-2 4.724520822762e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994672783297e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.048023440384e-1 5.788335870117e-1 4.122194510572e-1 5.912265403415e-1 3.929293175133e-1 5.050623466272e-1 2.899538772653e-1 5.413050994152e-1 5.538432287561e-2 5.642429617132e-2 6.108081922659e-2 5.773739665042e-2 4.771338510341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018581597866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010671431524e-1 5.039226328609e-1 4.605488027079e-1 7.532378024498e-1 4.850519830917e-1 4.982064935523e-1 1.918187111557e-1 4.643961624892e-1 4.710532376570e-2 3.139079332857e-2 8.218979958560e-3 2.806039405995e-2 4.555637529333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993305611752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835919208553e-1 5.162077439559e-1 4.495881093664e-1 7.575859849599e-1 4.436844539586e-1 5.013388739393e-1 1.738489113100e-1 5.069393973418e-1 4.717833719795e-2 3.126902699179e-2 2.664142391520e-3 3.228570484351e-2 4.712300464016e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993855657813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800767382673e-1 5.174786311357e-1 4.381053844719e-1 7.533366794078e-1 4.517842876892e-1 5.060567429736e-1 1.800578215735e-1 5.034843662823e-1 4.600292761948e-2 3.282652652260e-2 3.111336349909e-3 3.302476393849e-2 4.850945158134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994824147147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813453158146e-1 5.178792940794e-1 4.420056114375e-1 7.536652288536e-1 4.536823765534e-1 5.026464687465e-1 1.766315015737e-1 5.032094976101e-1 4.578461784001e-2 3.302025405575e-2 2.988856848437e-3 3.306966548215e-2 4.889545825238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994354225398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799449452564e-1 5.176890162920e-1 4.490472382473e-1 7.553140448833e-1 4.442129716309e-1 5.055904670708e-1 1.765114063748e-1 5.018412151418e-1 4.813409900616e-2 3.364401911606e-2 2.672127346515e-3 3.328437251338e-2 4.646830251874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994221363233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835490964840e-1 5.158765646387e-1 4.493300649439e-1 7.605969891188e-1 4.455457337202e-1 4.983897441237e-1 1.727835850032e-1 5.069379787097e-1 4.657454735369e-2 3.202531275266e-2 2.343724994965e-3 3.261652524299e-2 4.765149614651e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995461946494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820315356110e-1 5.168104639143e-1 4.445725781007e-1 7.597873037883e-1 4.492799803405e-1 5.071087278973e-1 1.723309420153e-1 5.026066187569e-1 4.750148136098e-2 3.232377875970e-2 1.879151801893e-3 3.208628269757e-2 4.714310144922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994956677279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803533975115e-1 5.169737029625e-1 4.481443993420e-1 7.574084997389e-1 4.463149067554e-1 5.034294554297e-1 1.767076369553e-1 5.021379130836e-1 4.774843591017e-2 3.300538642708e-2 2.328670849833e-3 3.368453335689e-2 4.671973895593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018461527893e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987460105283e-1 5.076040113381e-1 4.759951076285e-1 7.597339995823e-1 4.498609582076e-1 4.689475864845e-1 1.809188136390e-1 5.147409425607e-1 4.554848141743e-2 2.553859673641e-2 5.023843164957e-3 3.660119341353e-2 4.920198319164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997170741392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779512681920e-1 5.187308297877e-1 4.460585996997e-1 7.541993934399e-1 4.483329843349e-1 5.057861809517e-1 1.786610570105e-1 5.029000587152e-1 4.807173075404e-2 3.343027497713e-2 2.682747055050e-3 3.379525015081e-2 4.657036632287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995746676213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813534032639e-1 5.167793721380e-1 4.496167031050e-1 7.591777917949e-1 4.435362895688e-1 5.028079887269e-1 1.749987399653e-1 5.035712501971e-1 4.805087715517e-2 3.383604258765e-2 2.334352069570e-3 3.306028420094e-2 4.662358143992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019744615525e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988815227874e-1 5.071644486955e-1 4.489093516386e-1 7.626648018201e-1 4.812803454595e-1 5.035875232413e-1 1.806986869932e-1 4.750786680028e-1 4.758865384393e-2 3.366761868946e-2 5.356088525399e-3 2.778774755783e-2 4.707915826983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992929591453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977260652889e-1 5.840785084810e-1 3.919830000103e-1 5.852604914558e-1 4.076674071481e-1 5.391855177370e-1 2.910458272621e-1 5.126765151713e-1 4.926706286949e-2 6.218684614391e-2 6.101436924087e-2 5.656946708843e-2 5.426851355538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997164126778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763479022079e-1 5.189663107078e-1 4.496235724346e-1 7.576792530530e-1 4.432628216094e-1 4.995983690845e-1 1.801119833938e-1 5.055264309390e-1 4.751499173305e-2 3.383403185643e-2 2.465664985073e-3 3.515256609305e-2 4.708022868013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008273220473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885038289511e-1 5.136731351302e-1 4.666910652483e-1 7.583275992634e-1 4.414006926454e-1 4.744450511105e-1 1.808454406075e-1 5.226845627930e-1 4.602583910826e-2 2.590182293510e-2 5.159381758423e-3 3.527620859321e-2 4.933859232884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973664228993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924491847241e-1 5.883298764075e-1 3.912968049753e-1 5.814460001107e-1 3.859622190830e-1 5.485715966261e-1 2.807442075537e-1 5.270742172475e-1 5.032554416761e-2 5.711892403997e-2 6.088262635802e-2 5.735045258036e-2 5.211257511949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036545283437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144587515751e-1 4.986587018128e-1 4.721172354378e-1 7.737315727201e-1 4.719517518538e-1 4.730648131573e-1 1.774782401992e-1 4.949800977432e-1 4.634979954241e-2 2.707997301775e-2 8.459637597658e-3 2.953040641545e-2 4.868430236406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020480506539e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958547487311e-1 5.086422461892e-1 4.465320681140e-1 7.699769463589e-1 4.671202189123e-1 5.020131393194e-1 1.736625644494e-1 4.911095156136e-1 4.742793901265e-2 3.632699654563e-2 4.394953298990e-3 2.953133152149e-2 4.788783847226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006035339654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831192718002e-1 5.138027800519e-1 4.438935049788e-1 7.740640763313e-1 4.532007343478e-1 5.004699846804e-1 1.714438068295e-1 5.001358211983e-1 4.662527135981e-2 3.439554235447e-2 1.584747805301e-3 3.561846721194e-2 4.768133070458e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000149176213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793048464878e-1 5.166103518405e-1 4.478479019309e-1 7.535347046109e-1 4.540026021793e-1 4.986020378292e-1 1.820410931655e-1 5.002147688771e-1 4.663550323988e-2 3.513606410989e-2 2.722049400285e-3 3.592552105010e-2 4.757173149128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992916212348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781877956587e-1 5.192010974884e-1 4.464218186852e-1 7.519844204151e-1 4.438739839651e-1 5.081109118906e-1 1.788139786650e-1 5.007776256632e-1 4.904757494864e-2 3.378261193682e-2 2.431444796069e-3 3.414242557206e-2 4.614052266313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985094922946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903737158277e-1 5.865143195601e-1 3.866206382248e-1 5.850517252318e-1 3.970122510960e-1 5.463544584144e-1 2.914504072030e-1 5.192677339864e-1 4.987208829106e-2 6.199207278726e-2 6.132220945911e-2 5.488725156311e-2 5.437605130094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980570573841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946961467308e-1 5.853530341727e-1 3.941674498081e-1 5.844568949216e-1 3.895276219126e-1 5.437741700850e-1 2.881529847923e-1 5.208358448475e-1 5.072771309840e-2 5.788644111502e-2 6.200694424664e-2 5.686298184236e-2 5.212234626796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013995445007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929963184898e-1 5.107901907703e-1 4.747050524335e-1 7.580156468534e-1 4.465240484418e-1 4.676284698494e-1 1.835118860496e-1 5.187277700010e-1 4.590044914653e-2 2.540025382786e-2 5.793296998274e-3 3.522047032663e-2 4.878159181884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996810602497e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801437824702e-1 5.174234640863e-1 4.478071546665e-1 7.560347653555e-1 4.477798564622e-1 5.032155671812e-1 1.777423445291e-1 5.028751496108e-1 4.778714564437e-2 3.311699351879e-2 2.453993943993e-3 3.371874075497e-2 4.671164427286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997381333022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787600853994e-1 5.188757925438e-1 4.413419528539e-1 7.565269615396e-1 4.442077867895e-1 5.081424077070e-1 1.764081716788e-1 5.091259816987e-1 4.719377227594e-2 3.295886562433e-2 2.008860808051e-3 3.340449222995e-2 4.842620187256e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011597442435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924024490792e-1 5.104891244529e-1 4.430894742563e-1 7.538093689877e-1 4.755174817887e-1 5.106524577687e-1 1.847073358714e-1 4.799271044499e-1 4.763117651382e-2 3.325105437423e-2 5.776004738119e-3 2.750959512950e-2 4.683481502454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994688832195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800259476751e-1 5.178838151479e-1 4.498477629449e-1 7.551028902361e-1 4.402836140016e-1 5.065704686109e-1 1.761641655941e-1 5.044952121385e-1 4.841552712083e-2 3.347015154982e-2 2.534078915741e-3 3.338637300519e-2 4.650882525493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994552290993e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834062866902e-1 5.169918390047e-1 4.419677738328e-1 7.510959756372e-1 4.567690918082e-1 5.014326121550e-1 1.793248966038e-1 5.003897720189e-1 4.544807681329e-2 3.289450680687e-2 3.581911633738e-3 3.261378942922e-2 4.863575855882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975643756084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942993190893e-1 5.869619808636e-1 4.299577223758e-1 5.493664671431e-1 3.854801874966e-1 4.972903317673e-1 2.949249650166e-1 5.604027481420e-1 5.010461909959e-2 4.360423732750e-2 7.211233097735e-2 6.439176551562e-2 4.674708126979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017985234683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916825759544e-1 5.131032395297e-1 4.669276604461e-1 7.579460138064e-1 4.702804417328e-1 4.954717124490e-1 1.820817265809e-1 4.790560934434e-1 4.748452063561e-2 3.222837038928e-2 7.034437378276e-3 2.776150242045e-2 4.692693991710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998301237689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779290419312e-1 5.193198021505e-1 4.470010453628e-1 7.581856799524e-1 4.451546344574e-1 5.040568297931e-1 1.762672012850e-1 5.063147007886e-1 4.767169868464e-2 3.394482909168e-2 2.372961575725e-3 3.258772763338e-2 4.749508498253e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002045992998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826364747626e-1 5.148974074311e-1 4.557286690978e-1 7.601050692045e-1 4.428596038438e-1 4.975185538794e-1 1.813303141464e-1 5.027217178771e-1 4.752836109248e-2 3.372368690345e-2 3.645954537792e-3 3.320280626598e-2 4.614737395572e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995343427759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784644073846e-1 5.178454693399e-1 4.436871445424e-1 7.537534273366e-1 4.537734537714e-1 5.043960943585e-1 1.806291686654e-1 4.974227492502e-1 4.719889840092e-2 3.503776766357e-2 3.259240906412e-3 3.291097036104e-2 4.696463577792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020293233655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959081081238e-1 5.073198691825e-1 4.631625558914e-1 7.717053936629e-1 4.509594096814e-1 5.028241713770e-1 1.762753172475e-1 4.888398630158e-1 4.966103964639e-2 3.350905600459e-2 5.236068698793e-3 2.902793081212e-2 4.586445031047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002206381758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836429642679e-1 5.156781385837e-1 4.537755177592e-1 7.643235261765e-1 4.419396074001e-1 5.056366944267e-1 1.708157968430e-1 5.006634227120e-1 4.944735197473e-2 3.659180497852e-2 1.697031168809e-3 3.253332446809e-2 4.546120099879e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997411557101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770794301887e-1 5.189338042665e-1 4.507699818071e-1 7.553546399898e-1 4.483624248863e-1 4.972242457413e-1 1.784730897224e-1 5.059933385298e-1 4.652679775569e-2 3.466566483193e-2 3.238036710624e-3 3.307579918270e-2 4.771430348858e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016588834788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928223920045e-1 5.102052524840e-1 4.460747202370e-1 7.589125634474e-1 4.784019907911e-1 5.081981754351e-1 1.824982929346e-1 4.778712366788e-1 4.780122169042e-2 3.393226890395e-2 5.715568944174e-3 2.703605946431e-2 4.711909177266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999311147520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815944327148e-1 5.169456816929e-1 4.457357494417e-1 7.642119410789e-1 4.504867682078e-1 5.008876194207e-1 1.730476839846e-1 5.028987379999e-1 4.672199217379e-2 3.343655835350e-2 1.817512252154e-3 3.349034211288e-2 4.803612808647e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997863711844e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838635070098e-1 5.148832898839e-1 4.439094401524e-1 7.648702335486e-1 4.524849710070e-1 5.018346013123e-1 1.724715798919e-1 5.014874844245e-1 4.659770577569e-2 3.287325168404e-2 2.326570453382e-3 3.293180775723e-2 4.732926894297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997882660594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808280346088e-1 5.169145724057e-1 4.474663954462e-1 7.536353422746e-1 4.431613108146e-1 5.029775319801e-1 1.807578834761e-1 5.083192836368e-1 4.740874623299e-2 3.157001739169e-2 3.108247203756e-3 3.458864667962e-2 4.714664844290e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988578877850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940601993612e-1 5.852353257301e-1 3.958136637527e-1 5.942306546413e-1 3.852129987067e-1 5.412355858008e-1 2.876686987098e-1 5.224040185606e-1 5.128730309473e-2 5.934588327368e-2 5.822315111518e-2 5.972422194437e-2 5.413717315922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974860095626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939749810452e-1 5.864621091493e-1 3.798601491384e-1 5.801945644306e-1 3.994873898221e-1 5.514086884422e-1 2.838408374065e-1 5.227701453613e-1 4.861517554052e-2 6.070746505730e-2 6.361108978444e-2 5.122587842064e-2 5.270162202738e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014020525850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916192221094e-1 5.105020834466e-1 4.617946258745e-1 7.674473585822e-1 4.485135562322e-1 4.800654138274e-1 1.762437661523e-1 5.169196460433e-1 4.637210578027e-2 2.641011211580e-2 4.173337551299e-3 3.447047107370e-2 4.948882706055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996462774057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768385102328e-1 5.190085806357e-1 4.519383065748e-1 7.521138503088e-1 4.421608988580e-1 4.985539173596e-1 1.808781400516e-1 5.082760242212e-1 4.739465904591e-2 3.475211258423e-2 2.933623008711e-3 3.463362837184e-2 4.698052280393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022251117289e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998357358804e-1 5.064698659638e-1 4.651986961645e-1 7.648191815630e-1 4.572422547625e-1 4.771237988122e-1 1.772578448218e-1 5.108102012397e-1 4.615504530511e-2 2.634557612461e-2 4.082356598066e-3 3.703822408655e-2 4.987233596660e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016545869163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.966926439747e-1 5.085680613360e-1 4.437093932958e-1 7.646965653789e-1 4.698077843375e-1 5.100368211402e-1 1.769909988799e-1 4.837306060749e-1 4.879178251782e-2 3.351639428904e-2 3.775502413348e-3 2.915761799155e-2 4.707169753354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997224426675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793584298630e-1 5.174189693538e-1 4.501739992498e-1 7.617456081908e-1 4.406684719563e-1 5.043767380679e-1 1.762111640296e-1 5.035865211718e-1 4.843190986051e-2 3.423822382158e-2 2.224429587649e-3 3.277509444696e-2 4.601486707488e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997690251655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785041520223e-1 5.181742962048e-1 4.422975600606e-1 7.632491555606e-1 4.484084794345e-1 5.036802463351e-1 1.721872602806e-1 5.072108593365e-1 4.685334579526e-2 3.470388299974e-2 1.690697463259e-3 3.264698105411e-2 4.808333510810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983043602066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858949616338e-1 5.876355620347e-1 3.964041085887e-1 5.855164725027e-1 3.850198790589e-1 5.387609565242e-1 2.965933180824e-1 5.225204737641e-1 5.136105067914e-2 6.027216916064e-2 5.985551242751e-2 5.919515551399e-2 5.401398209490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014113916577e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959519991839e-1 5.082899130945e-1 4.521327891938e-1 7.532445827873e-1 4.680032435368e-1 5.019167218869e-1 1.852044738795e-1 4.866391831274e-1 4.752460691793e-2 3.290543702982e-2 5.470891552943e-3 2.933885221178e-2 4.749122217405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992747816121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774850635527e-1 5.194081329913e-1 4.447770354911e-1 7.545775731641e-1 4.448410805947e-1 5.062501546215e-1 1.779041845239e-1 5.044753074986e-1 4.796359795484e-2 3.321334017539e-2 2.547032087187e-3 3.262699772232e-2 4.667831574308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993314743105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763595442921e-1 5.191012175537e-1 4.494945601276e-1 7.532890654619e-1 4.361544388967e-1 5.027220027440e-1 1.806896251345e-1 5.120426615390e-1 4.794180489315e-2 3.261512123901e-2 2.678439631811e-3 3.333463485356e-2 4.689162673817e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017545355330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969762762433e-1 5.076737991741e-1 4.456661445874e-1 7.561777780538e-1 4.784788081410e-1 5.075293308256e-1 1.856303566377e-1 4.779910002690e-1 4.742868909439e-2 3.358453986572e-2 6.409036968110e-3 2.694122909941e-2 4.705836637075e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976293406747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.874362072277e-1 5.882514663475e-1 3.821867181276e-1 5.723207441597e-1 4.023583090173e-1 5.498736100696e-1 2.944159605600e-1 5.197505034756e-1 4.891528579108e-2 6.094980619357e-2 6.523024183209e-2 5.258074926499e-2 5.202380468005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014842909882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922608814402e-1 5.108824175303e-1 4.641714532421e-1 7.589247846885e-1 4.472686795836e-1 4.814173299810e-1 1.798188482214e-1 5.180007326561e-1 4.636332391674e-2 2.634227917087e-2 4.991960381754e-3 3.549150800628e-2 4.890871106347e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996951816910e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795909645276e-1 5.182567578579e-1 4.426766100306e-1 7.559506198808e-1 4.424602273676e-1 5.069484582548e-1 1.793222027253e-1 5.054498103429e-1 4.815130112044e-2 3.311794244774e-2 3.004290714480e-3 3.485614734510e-2 4.716648429526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994084278599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787754883136e-1 5.184793627077e-1 4.437162048709e-1 7.587741273156e-1 4.487689275590e-1 5.073178027722e-1 1.733163718062e-1 5.035482643063e-1 4.740668699373e-2 3.233904551013e-2 2.029611707390e-3 3.243089224101e-2 4.718149249553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999900887977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814048514476e-1 5.167603564965e-1 4.500273103450e-1 7.550972403734e-1 4.477115684633e-1 4.992603714649e-1 1.807148015383e-1 5.052845554094e-1 4.663840083421e-2 3.230230829944e-2 3.330769502754e-3 3.357884870806e-2 4.778950509380e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999105449573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823267453617e-1 5.158269093934e-1 4.541113646755e-1 7.542849722199e-1 4.442262585720e-1 4.949787810279e-1 1.809368501309e-1 5.069492590573e-1 4.714466634345e-2 3.208503018868e-2 3.963759685479e-3 3.519736794693e-2 4.707348496980e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017593830055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991191065224e-1 5.059394403966e-1 4.887014299184e-1 7.438386222899e-1 4.506184581683e-1 4.552413723846e-1 1.965481617416e-1 5.162547174257e-1 4.476675419065e-2 2.437050465812e-2 8.329795886397e-3 3.613151237338e-2 4.773395409844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992162672379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796788001741e-1 5.182128872091e-1 4.406629941856e-1 7.508782140609e-1 4.489980611845e-1 5.034302497544e-1 1.786447278158e-1 5.067319036685e-1 4.591503586644e-2 3.269335952021e-2 2.645113233433e-3 3.453196870332e-2 4.913935700219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995216661258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813325615521e-1 5.172022778705e-1 4.500020939713e-1 7.600527099507e-1 4.430214949111e-1 5.023436179084e-1 1.727618615724e-1 5.067749195150e-1 4.757191613067e-2 3.175489867024e-2 2.299039027418e-3 3.309674328659e-2 4.700252689160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997633142041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836669359223e-1 5.148373700092e-1 4.550359588423e-1 7.551059140075e-1 4.478744459039e-1 4.960404028095e-1 1.809191036086e-1 5.008947344089e-1 4.736015843695e-2 3.127604115289e-2 4.177908635318e-3 3.427718813659e-2 4.616698016702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996996241290e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833879420477e-1 5.156890506897e-1 4.490856459653e-1 7.541692984817e-1 4.482335077354e-1 4.986901779145e-1 1.807017873617e-1 5.050926448721e-1 4.667118973447e-2 3.067396506015e-2 4.198798169353e-3 3.327131869785e-2 4.713091455961e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001643945930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221197117634e0 3.969806008961e-1 1.182227877016e0 1.139448151086e0 1.872675968056e0 1.375148876801e-1 7.474132756775e-2 -7.082840702526e-2 5.357990854412e-3 1.664495015280e-2 1.248095854977e-2 9.554742512228e-3 3.647780949999e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993242939554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216203914797e0 3.995022056047e-1 1.697928276776e0 1.129102631009e0 1.352647544811e0 -1.526957206531e-2 7.488071259187e-2 9.072586185800e-2 4.049785728141e-3 1.119370688097e-2 1.265314187243e-2 1.478016324277e-2 4.844566447049e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985580432537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205297516271e0 4.064475996319e-1 1.700709479506e0 1.126133308069e0 1.344578545101e0 -1.422239119644e-2 7.537201254683e-2 9.375614072261e-2 3.863642794173e-3 1.137636027179e-2 1.272036149443e-2 1.498475361732e-2 4.563103706435e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992570339110e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206234461046e0 4.053993357258e-1 1.162939248306e0 1.140308599619e0 1.874914064561e0 1.456495792625e-1 7.750539969504e-2 -6.851765208142e-2 5.096452893685e-3 1.734612065708e-2 1.249903542965e-2 9.813966168766e-3 3.381727827326e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996642048397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228826252116e0 3.931338224970e-1 1.696483771319e0 1.134992102063e0 1.350870110679e0 -1.551964335381e-2 7.490299078115e-2 8.612818757396e-2 3.907824956645e-3 1.108582816192e-2 1.245153445566e-2 1.469410404725e-2 4.685163099123e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988613149200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208118339023e0 4.039722305747e-1 1.691644506905e0 1.129163100851e0 1.349603735412e0 -1.150439110432e-2 7.561715485116e-2 9.418161693085e-2 4.147545261240e-3 1.125204466776e-2 1.281824857689e-2 1.480623674495e-2 4.792780504515e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997263521414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230350062758e0 3.925535510988e-1 1.171378840030e0 1.145025845554e0 1.866964730402e0 1.389820978919e-1 7.310716105540e-2 -6.789414763778e-2 5.101977809714e-3 1.611566753274e-2 1.269998025859e-2 9.023511625771e-3 3.854243034497e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992948819998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217231080275e0 4.011743850962e-1 1.660634106502e0 1.125086596073e0 1.392692812571e0 -5.451716169312e-3 7.631447353081e-2 7.739651529293e-2 3.767180510561e-3 1.143706468481e-2 1.250547425767e-2 1.537417611369e-2 4.786671259256e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952197877093e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160927245807e0 4.305450184097e-1 1.124622660788e0 1.112634797977e0 1.841937685208e0 1.885900286136e-1 8.738463768576e-2 -4.597686008219e-2 5.354584388567e-3 1.737636650269e-2 1.506546599709e-2 9.551298959332e-3 4.184946839178e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982155655502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200350319461e0 4.098347307095e-1 1.663720024572e0 1.130664798762e0 1.361253777324e0 -2.699690415675e-3 7.936700973800e-2 9.092115858965e-2 4.110053191221e-3 1.143685915972e-2 1.258383092466e-2 1.553685428304e-2 5.075929202265e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981274792933e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205517587720e0 4.072285464692e-1 1.676211404161e0 1.121784356448e0 1.367686618185e0 -7.058706425392e-3 7.629047302699e-2 8.619093929414e-2 3.862444673001e-3 1.137451703174e-2 1.257617362768e-2 1.504822929171e-2 4.562209428968e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981083194833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200403453791e0 4.089838236114e-1 1.705033808460e0 1.115510422749e0 1.333834771804e0 -1.176051231533e-2 7.857139511886e-2 1.019583601042e-1 4.178146258134e-3 1.124446249348e-2 1.313780642268e-2 1.503815626146e-2 4.949100074374e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970477504214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187883723019e0 4.170340051511e-1 1.671591471483e0 1.119208494942e0 1.348372521821e0 -2.727258670496e-3 7.913740242039e-2 1.014319450645e-1 4.069059653581e-3 1.161430266872e-2 1.306031720210e-2 1.512425824100e-2 4.677261217577e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966433409942e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177532282405e0 4.220772816159e-1 1.675542100539e0 1.115365897159e0 1.339490346363e0 -4.540304059646e-4 8.003294476474e-2 1.078197871730e-1 4.051258715410e-3 1.152782640656e-2 1.360342940530e-2 1.512101062337e-2 4.723275178902e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001869731131e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232836361158e0 3.912683379158e-1 1.692402979481e0 1.149739925512e0 1.356056719318e0 -1.681994459905e-2 7.045668569688e-2 7.969771114160e-2 3.890549693994e-3 1.098101403912e-2 1.218534422482e-2 1.441959675204e-2 4.754450796423e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975077625612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193626565120e0 4.123845893963e-1 1.147236027198e0 1.127973625867e0 1.852135248350e0 1.643612236479e-1 8.142829339414e-2 -5.357880169313e-2 5.321776278795e-3 1.698719826807e-2 1.375715623331e-2 9.269248734850e-3 4.175474816878e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982770830282e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206442646767e0 4.055309952832e-1 1.167050170522e0 1.130017865723e0 1.852162050680e0 1.554148786280e-1 7.703288265459e-2 -5.939040232134e-2 5.334853680314e-3 1.653153203395e-2 1.335444471253e-2 9.232309846949e-3 4.056602073016e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964225177004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172730885928e0 4.243526737790e-1 1.668311801406e0 1.127390565448e0 1.328011569397e0 2.935235282782e-3 8.066103376280e-2 1.103395028868e-1 4.225432032019e-3 1.162402629232e-2 1.368275740171e-2 1.513976333851e-2 4.819930048798e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.548108808047e-3" y3="-8.922716741721e-3" z3="-7.686038129550e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191577662368e0" y3="6.992973328477e-1" z3="-1.459722327888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154771856951e0" y3="2.147612809682e0" z3="-3.980001977931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.544707107203e-2" y3="2.895680841720e0" z3="-3.443884075180e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514122234058e0" y3="1.020516636018e-3" z3="3.232650486294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267687685533e0" y3="6.801535551553e-1" z3="-2.741399314570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276980997576e0" y3="2.199292145827e0" z3="-2.229816149984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516389503169e0" y3="2.874152484259e0" z3="8.768289672552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951935224443e0" y3="2.322658582366e-2" z3="9.307257400479e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709700252613e0" y3="7.249219335568e-1" z3="-5.895095739103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689082232756e0" y3="2.147983232561e0" z3="-6.737641279270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912955729069e0" y3="2.899154857233e0" z3="-2.415724050968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377798809265e0" y3="-7.826391771288e-3" z3="-2.381820961570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183470644009e0" y3="6.961321968434e-1" z3="-1.396062500314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218760556644e0" y3="2.150623509465e0" z3="-3.681485852889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404056314992e0" y3="2.879063738796e0" z3="5.473304583192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880899008475e0" y3="-9.346763683941e-3" z3="1.668262748924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652449457365e0" y3="6.879023701845e-1" z3="-1.873123211553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662854000298e0" y3="2.194425070370e0" z3="-5.967704441954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867698731343e0" y3="2.859771643067e0" z3="3.946492333365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698310131e1" y3="2.026238300645e-4" z3="2.483526981000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106897315212e1" y3="7.088260752815e-1" z3="2.541160601188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106911667991e1" y3="2.146477603345e0" z3="3.616293566657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227940719739e1" y3="2.868968949610e0" z3="3.655229186784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471876866881e1" y3="2.218407376734e-2" z3="-7.427713920422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351798771984e1" y3="7.014863711902e-1" z3="8.608039790830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346974644469e1" y3="2.155335053402e0" z3="-9.715257142817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474142360387e1" y3="2.909728655352e0" z3="-1.873211690369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724033506568e1" y3="-2.369951715573e-2" z3="-3.993867982409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593432461958e1" y3="7.440506528204e-1" z3="-4.523361778522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599289507021e1" y3="2.174866266346e0" z3="-1.962886609559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719276117683e1" y3="2.842452598205e0" z3="-1.143851913707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969210334526e1" y3="2.928579579258e-2" z3="-4.631459470618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846604819898e1" y3="7.444953905315e-1" z3="-2.045059118426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842533748839e1" y3="2.122292954879e0" z3="-2.044949715389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965928193772e1" y3="2.888125759604e0" z3="-3.309709556197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.550588382996e-2" y3="4.245368373286e0" z3="2.898202484063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233956947050e0" y3="4.956166144665e0" z3="3.417074847184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227447237008e0" y3="6.381395157154e0" z3="5.320828235981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.305820947543e-3" y3="7.093082555495e0" z3="5.695448129595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494343035587e0" y3="4.274156848426e0" z3="3.274561700230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255462393301e0" y3="4.977863669844e0" z3="4.283398089697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244323559265e0" y3="6.375616276055e0" z3="5.278115125749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476710841508e0" y3="7.112082272972e0" z3="4.039131883594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936355416891e0" y3="4.285399111518e0" z3="1.962293728435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719102577640e0" y3="4.976916702276e0" z3="3.698226917969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729177271710e0" y3="6.400528698062e0" z3="3.420741844115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927082953451e0" y3="7.070461434814e0" z3="1.018007719081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387889046987e0" y3="4.240019269949e0" z3="2.958876394438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150515262378e0" y3="4.960797499368e0" z3="2.759825160814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163571189314e0" y3="6.382887424444e0" z3="2.088699365366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389219454532e0" y3="7.050709623166e0" z3="1.156552896620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846368704805e0" y3="4.259899352663e0" z3="5.689713697756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612809402225e0" y3="4.958431323736e0" z3="4.793104468043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609113705553e0" y3="6.364425091891e0" z3="3.468325282126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849373575691e0" y3="7.055304250901e0" z3="2.891331060697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229830241661e1" y3="4.261902563729e0" z3="5.122540675400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107500523849e1" y3="4.974681610890e0" z3="6.298818179313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105767643146e1" y3="6.395359088343e0" z3="5.028474216683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230578461933e1" y3="7.119959209880e0" z3="4.167473187280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475477249234e1" y3="4.309438440715e0" z3="2.112627338557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354605822973e1" y3="4.987312061876e0" z3="4.387540536028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354371649631e1" y3="6.398554656912e0" z3="4.966286413608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477317883650e1" y3="7.099839562962e0" z3="3.952290299628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722145735023e1" y3="4.273104264670e0" z3="4.374406569172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598670249738e1" y3="4.991462597086e0" z3="1.798683422068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597837171462e1" y3="6.390210020860e0" z3="2.670969968089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719130064130e1" y3="7.134613083049e0" z3="-1.419919756231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967899232227e1" y3="4.274962609564e0" z3="1.205490385391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843764126008e1" y3="4.939480267420e0" z3="1.490226827937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848742969524e1" y3="6.388326412882e0" z3="2.096383809236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968999006709e1" y3="7.107773753010e0" z3="4.035199088203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348932360447e-2" y3="8.493791389300e0" z3="4.207793839960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222542704936e0" y3="9.224927888932e0" z3="4.024091505267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225309878578e0" y3="1.065890143826e1" z3="2.773614994703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.112358075913e-2" y3="1.138062267938e1" z3="5.875122896986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456101473368e0" y3="8.477795464568e0" z3="2.060950849524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200544897149e0" y3="9.168242374911e0" z3="1.892712350324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214575202907e0" y3="1.064019402691e1" z3="-2.183842732169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489106581567e0" y3="1.135987553077e1" z3="-5.122628521565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898414936827e0" y3="8.451333626601e0" z3="-3.704455168642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629206644577e0" y3="9.201526961791e0" z3="-2.688327668045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685846580004e0" y3="1.065510917621e1" z3="-7.836762955727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915242750297e0" y3="1.133958543610e1" z3="3.964161028147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415187053538e0" y3="8.464846974219e0" z3="-2.510269721410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157400672557e0" y3="9.223297038100e0" z3="-4.361011980885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152993053053e0" y3="1.064806285779e1" z3="-8.036661462940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361663730251e0" y3="1.131945259830e1" z3="9.026903682046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840134702052e0" y3="8.448557723319e0" z3="-1.623499399023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622455291668e0" y3="9.221272682911e0" z3="4.295520756636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612877576972e0" y3="1.059524308166e1" z3="5.629224966362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857933796296e0" y3="1.131555433481e1" z3="8.769876106970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232601413170e1" y3="8.455859213162e0" z3="6.156061044735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111731343225e1" y3="9.188834303837e0" z3="-3.033180800850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108545909712e1" y3="1.064398398132e1" z3="-7.387001528408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228836954709e1" y3="1.134801186773e1" z3="8.937059300813e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479851773142e1" y3="8.501744285173e0" z3="1.614447226792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356648519902e1" y3="9.128315250318e0" z3="-2.184190857567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354725870413e1" y3="1.068424381320e1" z3="-2.911077658970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478118710986e1" y3="1.138069532556e1" z3="-2.025144568635e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721811944720e1" y3="8.561828831873e0" z3="2.579217706264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598992933891e1" y3="9.241651018532e0" z3="1.589215718530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599391368876e1" y3="1.066908165206e1" z3="7.100752204752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722922826270e1" y3="1.134485230631e1" z3="1.710905584073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966620321110e1" y3="8.515747761702e0" z3="4.273811472995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842946872391e1" y3="9.234473177618e0" z3="3.643760918700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843198387297e1" y3="1.066046425446e1" z3="3.491085575625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967584438547e1" y3="1.136849158876e1" z3="3.283035438364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.610614724361e-3" y3="1.276198382466e1" z3="-7.821856066903e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203521795224e0" y3="1.350398361830e1" z3="1.788042972045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227198042546e0" y3="1.491266982206e1" z3="1.209124145037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.281303221181e-2" y3="1.565109186102e1" z3="-2.566550286306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494126377867e0" y3="1.275554727333e1" z3="1.468383459876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251075539540e0" y3="1.345643986178e1" z3="-2.910323292096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271152711465e0" y3="1.493651536924e1" z3="-3.193233917626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485630829883e0" y3="1.563620278380e1" z3="1.070332318834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914233364344e0" y3="1.275324275331e1" z3="2.049126335799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691247704449e0" y3="1.346960230395e1" z3="1.516301268828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682310538857e0" y3="1.490789753481e1" z3="2.147783464270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913345788085e0" y3="1.560625535433e1" z3="3.141661474627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372778669616e0" y3="1.274010665800e1" z3="2.544904404106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148641168174e0" y3="1.345768730147e1" z3="2.932067957946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150897639716e0" y3="1.487642953660e1" z3="3.143270244319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379724484994e0" y3="1.555309529155e1" z3="2.326626365628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848398492178e0" y3="1.272614509287e1" z3="1.831042720863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600451280744e0" y3="1.344422369089e1" z3="2.436349450938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583756496342e0" y3="1.484974352610e1" z3="1.975912286274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809624849387e0" y3="1.558734757820e1" z3="-1.381751462603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229534924023e1" y3="1.274161520905e1" z3="2.165397610179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106672510376e1" y3="1.341697525529e1" z3="1.926506512266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109220132475e1" y3="1.484172828296e1" z3="-9.803166899984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233262136020e1" y3="1.557222146457e1" z3="7.344368997553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473278464064e1" y3="1.278112957759e1" z3="1.472850000713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352948338262e1" y3="1.347068359915e1" z3="2.327031698720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352404964063e1" y3="1.490679524568e1" z3="2.216253385441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477251223259e1" y3="1.563881952110e1" z3="2.939258567169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726126807736e1" y3="1.278480436406e1" z3="-4.522090717695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597175352466e1" y3="1.353340784291e1" z3="-2.759454914544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599674010132e1" y3="1.495026385527e1" z3="3.125925883304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721728005076e1" y3="1.563233272859e1" z3="3.953056346808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968583244000e1" y3="1.279279995310e1" z3="3.056164396254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848035078876e1" y3="1.351392146761e1" z3="2.786537510565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846193749381e1" y3="1.491115383117e1" z3="3.595830921475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969062535265e1" y3="1.562199824367e1" z3="3.266483758939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.511821161158e-4" y3="1.711153616073e1" z3="-2.551703102681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235394325922e0" y3="1.778356477234e1" z3="3.587683381491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222695766797e0" y3="1.919624730246e1" z3="3.367906183781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700515813559e-2" y3="1.988757268614e1" z3="2.412002210248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471538520529e0" y3="1.703638209949e1" z3="2.879947279944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265750815651e0" y3="1.778201453075e1" z3="2.359553949436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261157843658e0" y3="1.916799626333e1" z3="2.958003572397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502717387136e0" y3="1.987933778805e1" z3="2.719406708069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900896423133e0" y3="1.701077070140e1" z3="3.205638980520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704223027095e0" y3="1.773941508907e1" z3="3.910683769956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716083316804e0" y3="1.916909521255e1" z3="3.273254399159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943160159422e0" y3="1.988619125313e1" z3="2.023569231462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399352747340e0" y3="1.698804200209e1" z3="-7.092655001319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118845194176e0" y3="1.773752817625e1" z3="-1.323160245164e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159699740188e0" y3="1.918322832286e1" z3="1.797409229522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380475577365e0" y3="1.986066687550e1" z3="1.322529481286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846504309365e0" y3="1.703999015141e1" z3="8.825992922206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638300232608e0" y3="1.774152722566e1" z3="1.299795272803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627633267116e0" y3="1.913948696012e1" z3="1.657941022714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858074807438e0" y3="1.984231074514e1" z3="2.181958637904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584664158e1" y3="1.699956298629e1" z3="-2.088455181807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105744987385e1" y3="1.772907637931e1" z3="6.328176587933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108152508914e1" y3="1.913057292854e1" z3="1.886631175514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231471141060e1" y3="1.985699774492e1" z3="1.848874635529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479275286814e1" y3="1.703638670238e1" z3="2.234966319909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357851857807e1" y3="1.775167649267e1" z3="-1.428845296329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354371855806e1" y3="1.918873332516e1" z3="8.509924929584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475501963216e1" y3="1.988450490793e1" z3="2.667386626335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722328681249e1" y3="1.705118389023e1" z3="4.260503380932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599945377467e1" y3="1.775408677075e1" z3="2.996660236959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600350432580e1" y3="1.916742729793e1" z3="9.232511211926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721391819787e1" y3="1.984564603375e1" z3="2.237257789095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968349451438e1" y3="1.706153752265e1" z3="4.006576585852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844928504826e1" y3="1.776895415961e1" z3="4.247680793331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844168840553e1" y3="1.917612710764e1" z3="2.558945494514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966816281241e1" y3="1.989857986197e1" z3="2.030759439951e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.346305943568e-1" y3="1.654910540968e1" z3="-1.387657850453e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.689723724244e0" y3="1.732463468470e1" z3="-1.294661293310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299546479162e1" y3="1.737201624048e1" z3="-1.433169380607e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348987556041e0" y3="1.418487734090e1" z3="-1.559950378199e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042702258318e1" y3="1.516534854161e1" z3="-1.384475104340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664351247957e1" y3="1.322858681383e1" z3="-1.290032771950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.134814638656e0" y3="9.749339020764e0" z3="-1.356553692508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903027043034e0" y3="8.806541265220e0" z3="-1.601926733985e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356439372440e1" y3="9.859766136094e0" z3="-1.468021863797e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.101923284163e0" y3="8.694553142567e0" z3="-1.557678597848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044804855636e1" y3="8.679489065514e0" z3="-1.487640352576e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789318862245e1" y3="6.804376473645e0" z3="-1.245616632682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776912129462e0" y3="2.647701978054e0" z3="-1.607592092185e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.546596050590e0" y3="2.657411448883e0" z3="-1.538876671176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393950148790e1" y3="2.623602761657e0" z3="-1.399409870110e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278679434582e0" y3="1.463253838119e0" z3="-1.487123918105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777824308732e0" y3="1.518622549266e0" z3="-1.364020003362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657021408849e1" y3="2.563908610785e-1" z3="-1.657105470988e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0085,-.0089,-.0008;-1.1916,.6993,-.146;-1.1548,2.1476,-.398;.0354,2.8957,-.0034;2.5141,.001,.0323;1.2677,.6802,-.2741;1.277,2.1993,-.223;2.5164,2.8742,.0877;4.9519,.0232,.0093;3.7097,.7249,-.059;3.6891,2.148,-.0674;4.913,2.8992,-.2416;7.3778,-.0078,-.0238;6.1835,.6961,-.1396;6.2188,2.1506,-.3681;7.4041,2.8791,.0547;9.8809,-.0093,.1668;8.6524,.6879,-.1873;8.6629,2.1944,-.0597;9.8677,2.8598,.3946;12.307,.0002,.2484;11.069,.7088,.2541;11.0691,2.1465,.3616;12.2794,2.869,.3655;14.7188,.0222,-.0743;13.518,.7015,.0861;13.4697,2.1553,-.0972;14.7414,2.9097,-.1873;17.2403,-.0237,-.3994;15.9343,.7441,-.4523;15.9929,2.1749,-.1963;17.1928,2.8425,-.1144;19.6921,.0293,-.0463;18.466,.7445,-.2045;18.4253,2.1223,-.2045;19.6593,2.8881,-.331;.0155,4.2454,.2898;-1.234,4.9562,.3417;-1.2274,6.3814,.5321;.0013,7.0931,.5695;2.4943,4.2742,.3275;1.2555,4.9779,.4283;1.2443,6.3756,.5278;2.4767,7.1121,.4039;4.9364,4.2854,.1962;3.7191,4.9769,.3698;3.7292,6.4005,.3421;4.9271,7.0705,.1018;7.3879,4.24,.2959;6.1505,4.9608,.276;6.1636,6.3829,.2089;7.3892,7.0507,.1157;9.8464,4.2599,.569;8.6128,4.9584,.4793;8.6091,6.3644,.3468;9.8494,7.0553,.2891;12.2983,4.2619,.5123;11.075,4.9747,.6299;11.0577,6.3954,.5028;12.3058,7.12,.4167;14.7548,4.3094,.2113;13.5461,4.9873,.4388;13.5437,6.3986,.4966;14.7732,7.0998,.3952;17.2215,4.2731,.0437;15.9867,4.9915,.1799;15.9784,6.3902,.2671;17.1913,7.1346,-.0142;19.679,4.275,.1205;18.4376,4.9395,.149;18.4874,6.3883,.021;19.69,7.1078,.4035;-.0235,8.4938,.4208;-1.2225,9.2249,.4024;-1.2253,10.6589,.2774;-.0211,11.3806,.0588;2.4561,8.4778,.2061;1.2005,9.1682,.0189;1.2146,10.6402,-.2184;2.4891,11.3599,-.0512;4.8984,8.4513,-.3704;3.6292,9.2015,-.2688;3.6858,10.6551,-.0784;4.9152,11.3396,.0396;7.4152,8.4648,-.251;6.1574,9.2233,-.4361;6.153,10.6481,-.0804;7.3617,11.3195,.0903;9.8401,8.4486,-.1623;8.6225,9.2213,.0043;8.6129,10.5952,.0563;9.8579,11.3156,.0877;12.326,8.4559,.0616;11.1173,9.1888,-.3033;11.0855,10.644,-.0739;12.2884,11.348,.0089;14.7985,8.5017,.1614;13.5665,9.1283,-.2184;13.5473,10.6842,-.2911;14.7812,11.3807,-.002;17.2181,8.5618,.2579;15.9899,9.2417,.1589;15.9939,10.6691,.071;17.2292,11.3449,.1711;19.6662,8.5157,.4274;18.4295,9.2345,.3644;18.432,10.6605,.3491;19.6758,11.3685,.3283;-.0086,12.762,-.0078;-1.2035,13.504,.1788;-1.2272,14.9127,.1209;-.0228,15.6511,-.2567;2.4941,12.7555,.0147;1.2511,13.4564,-.291;1.2712,14.9365,-.3193;2.4856,15.6362,.107;4.9142,12.7532,.2049;3.6912,13.4696,.1516;3.6823,14.9079,.2148;4.9133,15.6063,.3142;7.3728,12.7401,.2545;6.1486,13.4577,.2932;6.1509,14.8764,.3143;7.3797,15.5531,.2327;9.8484,12.7261,.1831;8.6005,13.4442,.2436;8.5838,14.8497,.1976;9.8096,15.5873,-.1382;12.2953,12.7416,.2165;11.0667,13.417,.1927;11.0922,14.8417,-.098;12.3326,15.5722,.0734;14.7328,12.7811,.1473;13.5295,13.4707,.2327;13.524,14.9068,.2216;14.7725,15.6388,.2939;17.2613,12.7848,-.0452;15.9718,13.5334,-.0276;15.9967,14.9503,.3126;17.2173,15.6323,.3953;19.6858,12.7928,.3056;18.4804,13.5139,.2787;18.4619,14.9112,.3596;19.6906,15.622,.3266;-.0009,17.1115,-.0255;-1.2354,17.7836,.3588;-1.2227,19.1962,.3368;.017,19.8876,.2412;2.4715,17.0364,.288;1.2658,17.782,.236;1.2612,19.168,.2958;2.5027,19.8793,.2719;4.9009,17.0108,.3206;3.7042,17.7394,.3911;3.7161,19.1691,.3273;4.9432,19.8862,.2024;7.3994,16.988,-.0709;6.1188,17.7375,-.0013;6.1597,19.1832,.1797;7.3805,19.8607,.1323;9.8465,17.04,.0883;8.6383,17.7415,.13;8.6276,19.1395,.1658;9.8581,19.8423,.2182;12.2958,16.9996,-.2088;11.0574,17.7291,.0633;11.0815,19.1306,.1887;12.3147,19.857,.1849;14.7928,17.0364,.2235;13.5785,17.7517,-.1429;13.5437,19.1887,.0851;14.755,19.8845,.0267;17.2233,17.0512,.4261;15.9995,17.7541,.2997;16.0035,19.1674,.0923;17.2139,19.8456,.0224;19.6835,17.0615,.4007;18.4493,17.769,.4248;18.4417,19.1761,.2559;19.6682,19.8986,.2031;-.1346,16.5491,-1.3877;6.6897,17.3246,-1.2947;12.9955,17.372,-1.4332;1.349,14.1849,-1.56;10.427,15.1653,-1.3845;16.6435,13.2286,-1.29;1.1348,9.7493,-1.3566;6.903,8.8065,-1.6019;13.5644,9.8598,-1.468;4.1019,8.6946,-1.5577;10.448,8.6795,-1.4876;17.8932,6.8044,-1.2456;-1.7769,2.6477,-1.6076;5.5466,2.6574,-1.5389;13.9395,2.6236,-1.3994;1.2787,1.4633,-1.4871;8.7778,1.5186,-1.364;16.5702,.2564,-1.6571;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="195">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.548108808047e-3" y3="-8.922716741721e-3" z3="-7.686038129550e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191577662368e0" y3="6.992973328477e-1" z3="-1.459722327888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.154771856951e0" y3="2.147612809682e0" z3="-3.980001977931e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.544707107203e-2" y3="2.895680841720e0" z3="-3.443884075180e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514122234058e0" y3="1.020516636018e-3" z3="3.232650486294e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.267687685533e0" y3="6.801535551553e-1" z3="-2.741399314570e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276980997576e0" y3="2.199292145827e0" z3="-2.229816149984e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516389503169e0" y3="2.874152484259e0" z3="8.768289672552e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951935224443e0" y3="2.322658582366e-2" z3="9.307257400479e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709700252613e0" y3="7.249219335568e-1" z3="-5.895095739103e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.689082232756e0" y3="2.147983232561e0" z3="-6.737641279270e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.912955729069e0" y3="2.899154857233e0" z3="-2.415724050968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377798809265e0" y3="-7.826391771288e-3" z3="-2.381820961570e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183470644009e0" y3="6.961321968434e-1" z3="-1.396062500314e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.218760556644e0" y3="2.150623509465e0" z3="-3.681485852889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.404056314992e0" y3="2.879063738796e0" z3="5.473304583192e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880899008475e0" y3="-9.346763683941e-3" z3="1.668262748924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652449457365e0" y3="6.879023701845e-1" z3="-1.873123211553e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662854000298e0" y3="2.194425070370e0" z3="-5.967704441954e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867698731343e0" y3="2.859771643067e0" z3="3.946492333365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698310131e1" y3="2.026238300645e-4" z3="2.483526981000e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106897315212e1" y3="7.088260752815e-1" z3="2.541160601188e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106911667991e1" y3="2.146477603345e0" z3="3.616293566657e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227940719739e1" y3="2.868968949610e0" z3="3.655229186784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471876866881e1" y3="2.218407376734e-2" z3="-7.427713920422e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351798771984e1" y3="7.014863711902e-1" z3="8.608039790830e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346974644469e1" y3="2.155335053402e0" z3="-9.715257142817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474142360387e1" y3="2.909728655352e0" z3="-1.873211690369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.724033506568e1" y3="-2.369951715573e-2" z3="-3.993867982409e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593432461958e1" y3="7.440506528204e-1" z3="-4.523361778522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599289507021e1" y3="2.174866266346e0" z3="-1.962886609559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719276117683e1" y3="2.842452598205e0" z3="-1.143851913707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969210334526e1" y3="2.928579579258e-2" z3="-4.631459470618e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846604819898e1" y3="7.444953905315e-1" z3="-2.045059118426e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842533748839e1" y3="2.122292954879e0" z3="-2.044949715389e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965928193772e1" y3="2.888125759604e0" z3="-3.309709556197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.550588382996e-2" y3="4.245368373286e0" z3="2.898202484063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233956947050e0" y3="4.956166144665e0" z3="3.417074847184e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227447237008e0" y3="6.381395157154e0" z3="5.320828235981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.305820947543e-3" y3="7.093082555495e0" z3="5.695448129595e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494343035587e0" y3="4.274156848426e0" z3="3.274561700230e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255462393301e0" y3="4.977863669844e0" z3="4.283398089697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244323559265e0" y3="6.375616276055e0" z3="5.278115125749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.476710841508e0" y3="7.112082272972e0" z3="4.039131883594e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936355416891e0" y3="4.285399111518e0" z3="1.962293728435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719102577640e0" y3="4.976916702276e0" z3="3.698226917969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729177271710e0" y3="6.400528698062e0" z3="3.420741844115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927082953451e0" y3="7.070461434814e0" z3="1.018007719081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387889046987e0" y3="4.240019269949e0" z3="2.958876394438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150515262378e0" y3="4.960797499368e0" z3="2.759825160814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.163571189314e0" y3="6.382887424444e0" z3="2.088699365366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389219454532e0" y3="7.050709623166e0" z3="1.156552896620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846368704805e0" y3="4.259899352663e0" z3="5.689713697756e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612809402225e0" y3="4.958431323736e0" z3="4.793104468043e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609113705553e0" y3="6.364425091891e0" z3="3.468325282126e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849373575691e0" y3="7.055304250901e0" z3="2.891331060697e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229830241661e1" y3="4.261902563729e0" z3="5.122540675400e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107500523849e1" y3="4.974681610890e0" z3="6.298818179313e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105767643146e1" y3="6.395359088343e0" z3="5.028474216683e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230578461933e1" y3="7.119959209880e0" z3="4.167473187280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475477249234e1" y3="4.309438440715e0" z3="2.112627338557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354605822973e1" y3="4.987312061876e0" z3="4.387540536028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354371649631e1" y3="6.398554656912e0" z3="4.966286413608e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477317883650e1" y3="7.099839562962e0" z3="3.952290299628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722145735023e1" y3="4.273104264670e0" z3="4.374406569172e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598670249738e1" y3="4.991462597086e0" z3="1.798683422068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597837171462e1" y3="6.390210020860e0" z3="2.670969968089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719130064130e1" y3="7.134613083049e0" z3="-1.419919756231e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967899232227e1" y3="4.274962609564e0" z3="1.205490385391e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843764126008e1" y3="4.939480267420e0" z3="1.490226827937e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848742969524e1" y3="6.388326412882e0" z3="2.096383809236e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968999006709e1" y3="7.107773753010e0" z3="4.035199088203e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.348932360447e-2" y3="8.493791389300e0" z3="4.207793839960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222542704936e0" y3="9.224927888932e0" z3="4.024091505267e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225309878578e0" y3="1.065890143826e1" z3="2.773614994703e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.112358075913e-2" y3="1.138062267938e1" z3="5.875122896986e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.456101473368e0" y3="8.477795464568e0" z3="2.060950849524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.200544897149e0" y3="9.168242374911e0" z3="1.892712350324e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.214575202907e0" y3="1.064019402691e1" z3="-2.183842732169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489106581567e0" y3="1.135987553077e1" z3="-5.122628521565e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898414936827e0" y3="8.451333626601e0" z3="-3.704455168642e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629206644577e0" y3="9.201526961791e0" z3="-2.688327668045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685846580004e0" y3="1.065510917621e1" z3="-7.836762955727e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915242750297e0" y3="1.133958543610e1" z3="3.964161028147e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415187053538e0" y3="8.464846974219e0" z3="-2.510269721410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157400672557e0" y3="9.223297038100e0" z3="-4.361011980885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.152993053053e0" y3="1.064806285779e1" z3="-8.036661462940e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.361663730251e0" y3="1.131945259830e1" z3="9.026903682046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840134702052e0" y3="8.448557723319e0" z3="-1.623499399023e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622455291668e0" y3="9.221272682911e0" z3="4.295520756636e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.612877576972e0" y3="1.059524308166e1" z3="5.629224966362e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857933796296e0" y3="1.131555433481e1" z3="8.769876106970e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232601413170e1" y3="8.455859213162e0" z3="6.156061044735e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111731343225e1" y3="9.188834303837e0" z3="-3.033180800850e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108545909712e1" y3="1.064398398132e1" z3="-7.387001528408e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228836954709e1" y3="1.134801186773e1" z3="8.937059300813e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479851773142e1" y3="8.501744285173e0" z3="1.614447226792e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356648519902e1" y3="9.128315250318e0" z3="-2.184190857567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354725870413e1" y3="1.068424381320e1" z3="-2.911077658970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478118710986e1" y3="1.138069532556e1" z3="-2.025144568635e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721811944720e1" y3="8.561828831873e0" z3="2.579217706264e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598992933891e1" y3="9.241651018532e0" z3="1.589215718530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599391368876e1" y3="1.066908165206e1" z3="7.100752204752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722922826270e1" y3="1.134485230631e1" z3="1.710905584073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966620321110e1" y3="8.515747761702e0" z3="4.273811472995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842946872391e1" y3="9.234473177618e0" z3="3.643760918700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843198387297e1" y3="1.066046425446e1" z3="3.491085575625e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967584438547e1" y3="1.136849158876e1" z3="3.283035438364e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.610614724361e-3" y3="1.276198382466e1" z3="-7.821856066903e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203521795224e0" y3="1.350398361830e1" z3="1.788042972045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227198042546e0" y3="1.491266982206e1" z3="1.209124145037e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.281303221181e-2" y3="1.565109186102e1" z3="-2.566550286306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.494126377867e0" y3="1.275554727333e1" z3="1.468383459876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.251075539540e0" y3="1.345643986178e1" z3="-2.910323292096e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.271152711465e0" y3="1.493651536924e1" z3="-3.193233917626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.485630829883e0" y3="1.563620278380e1" z3="1.070332318834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914233364344e0" y3="1.275324275331e1" z3="2.049126335799e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691247704449e0" y3="1.346960230395e1" z3="1.516301268828e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682310538857e0" y3="1.490789753481e1" z3="2.147783464270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913345788085e0" y3="1.560625535433e1" z3="3.141661474627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372778669616e0" y3="1.274010665800e1" z3="2.544904404106e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148641168174e0" y3="1.345768730147e1" z3="2.932067957946e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150897639716e0" y3="1.487642953660e1" z3="3.143270244319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379724484994e0" y3="1.555309529155e1" z3="2.326626365628e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848398492178e0" y3="1.272614509287e1" z3="1.831042720863e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600451280744e0" y3="1.344422369089e1" z3="2.436349450938e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583756496342e0" y3="1.484974352610e1" z3="1.975912286274e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809624849387e0" y3="1.558734757820e1" z3="-1.381751462603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229534924023e1" y3="1.274161520905e1" z3="2.165397610179e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106672510376e1" y3="1.341697525529e1" z3="1.926506512266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109220132475e1" y3="1.484172828296e1" z3="-9.803166899984e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233262136020e1" y3="1.557222146457e1" z3="7.344368997553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473278464064e1" y3="1.278112957759e1" z3="1.472850000713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352948338262e1" y3="1.347068359915e1" z3="2.327031698720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352404964063e1" y3="1.490679524568e1" z3="2.216253385441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477251223259e1" y3="1.563881952110e1" z3="2.939258567169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726126807736e1" y3="1.278480436406e1" z3="-4.522090717695e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597175352466e1" y3="1.353340784291e1" z3="-2.759454914544e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599674010132e1" y3="1.495026385527e1" z3="3.125925883304e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721728005076e1" y3="1.563233272859e1" z3="3.953056346808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968583244000e1" y3="1.279279995310e1" z3="3.056164396254e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848035078876e1" y3="1.351392146761e1" z3="2.786537510565e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846193749381e1" y3="1.491115383117e1" z3="3.595830921475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969062535265e1" y3="1.562199824367e1" z3="3.266483758939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.511821161158e-4" y3="1.711153616073e1" z3="-2.551703102681e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235394325922e0" y3="1.778356477234e1" z3="3.587683381491e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222695766797e0" y3="1.919624730246e1" z3="3.367906183781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.700515813559e-2" y3="1.988757268614e1" z3="2.412002210248e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.471538520529e0" y3="1.703638209949e1" z3="2.879947279944e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265750815651e0" y3="1.778201453075e1" z3="2.359553949436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261157843658e0" y3="1.916799626333e1" z3="2.958003572397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502717387136e0" y3="1.987933778805e1" z3="2.719406708069e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900896423133e0" y3="1.701077070140e1" z3="3.205638980520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704223027095e0" y3="1.773941508907e1" z3="3.910683769956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716083316804e0" y3="1.916909521255e1" z3="3.273254399159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.943160159422e0" y3="1.988619125313e1" z3="2.023569231462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.399352747340e0" y3="1.698804200209e1" z3="-7.092655001319e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.118845194176e0" y3="1.773752817625e1" z3="-1.323160245164e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159699740188e0" y3="1.918322832286e1" z3="1.797409229522e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380475577365e0" y3="1.986066687550e1" z3="1.322529481286e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846504309365e0" y3="1.703999015141e1" z3="8.825992922206e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638300232608e0" y3="1.774152722566e1" z3="1.299795272803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627633267116e0" y3="1.913948696012e1" z3="1.657941022714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858074807438e0" y3="1.984231074514e1" z3="2.181958637904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584664158e1" y3="1.699956298629e1" z3="-2.088455181807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105744987385e1" y3="1.772907637931e1" z3="6.328176587933e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108152508914e1" y3="1.913057292854e1" z3="1.886631175514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231471141060e1" y3="1.985699774492e1" z3="1.848874635529e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479275286814e1" y3="1.703638670238e1" z3="2.234966319909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357851857807e1" y3="1.775167649267e1" z3="-1.428845296329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354371855806e1" y3="1.918873332516e1" z3="8.509924929584e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475501963216e1" y3="1.988450490793e1" z3="2.667386626335e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722328681249e1" y3="1.705118389023e1" z3="4.260503380932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599945377467e1" y3="1.775408677075e1" z3="2.996660236959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600350432580e1" y3="1.916742729793e1" z3="9.232511211926e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721391819787e1" y3="1.984564603375e1" z3="2.237257789095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968349451438e1" y3="1.706153752265e1" z3="4.006576585852e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844928504826e1" y3="1.776895415961e1" z3="4.247680793331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844168840553e1" y3="1.917612710764e1" z3="2.558945494514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966816281241e1" y3="1.989857986197e1" z3="2.030759439951e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.346305943568e-1" y3="1.654910540968e1" z3="-1.387657850453e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.689723724244e0" y3="1.732463468470e1" z3="-1.294661293310e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299546479162e1" y3="1.737201624048e1" z3="-1.433169380607e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.348987556041e0" y3="1.418487734090e1" z3="-1.559950378199e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042702258318e1" y3="1.516534854161e1" z3="-1.384475104340e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664351247957e1" y3="1.322858681383e1" z3="-1.290032771950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.134814638656e0" y3="9.749339020764e0" z3="-1.356553692508e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.903027043034e0" y3="8.806541265220e0" z3="-1.601926733985e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356439372440e1" y3="9.859766136094e0" z3="-1.468021863797e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.101923284163e0" y3="8.694553142567e0" z3="-1.557678597848e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044804855636e1" y3="8.679489065514e0" z3="-1.487640352576e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789318862245e1" y3="6.804376473645e0" z3="-1.245616632682e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.776912129462e0" y3="2.647701978054e0" z3="-1.607592092185e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.546596050590e0" y3="2.657411448883e0" z3="-1.538876671176e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393950148790e1" y3="2.623602761657e0" z3="-1.399409870110e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.278679434582e0" y3="1.463253838119e0" z3="-1.487123918105e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777824308732e0" y3="1.518622549266e0" z3="-1.364020003362e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657021408849e1" y3="2.563908610785e-1" z3="-1.657105470988e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0085,-.0089,-.0008;-1.1916,.6993,-.146;-1.1548,2.1476,-.398;.0354,2.8957,-.0034;2.5141,.001,.0323;1.2677,.6802,-.2741;1.277,2.1993,-.223;2.5164,2.8742,.0877;4.9519,.0232,.0093;3.7097,.7249,-.059;3.6891,2.148,-.0674;4.913,2.8992,-.2416;7.3778,-.0078,-.0238;6.1835,.6961,-.1396;6.2188,2.1506,-.3681;7.4041,2.8791,.0547;9.8809,-.0093,.1668;8.6524,.6879,-.1873;8.6629,2.1944,-.0597;9.8677,2.8598,.3946;12.307,.0002,.2484;11.069,.7088,.2541;11.0691,2.1465,.3616;12.2794,2.869,.3655;14.7188,.0222,-.0743;13.518,.7015,.0861;13.4697,2.1553,-.0972;14.7414,2.9097,-.1873;17.2403,-.0237,-.3994;15.9343,.7441,-.4523;15.9929,2.1749,-.1963;17.1928,2.8425,-.1144;19.6921,.0293,-.0463;18.466,.7445,-.2045;18.4253,2.1223,-.2045;19.6593,2.8881,-.331;.0155,4.2454,.2898;-1.234,4.9562,.3417;-1.2274,6.3814,.5321;.0013,7.0931,.5695;2.4943,4.2742,.3275;1.2555,4.9779,.4283;1.2443,6.3756,.5278;2.4767,7.1121,.4039;4.9364,4.2854,.1962;3.7191,4.9769,.3698;3.7292,6.4005,.3421;4.9271,7.0705,.1018;7.3879,4.24,.2959;6.1505,4.9608,.276;6.1636,6.3829,.2089;7.3892,7.0507,.1157;9.8464,4.2599,.569;8.6128,4.9584,.4793;8.6091,6.3644,.3468;9.8494,7.0553,.2891;12.2983,4.2619,.5123;11.075,4.9747,.6299;11.0577,6.3954,.5028;12.3058,7.12,.4167;14.7548,4.3094,.2113;13.5461,4.9873,.4388;13.5437,6.3986,.4966;14.7732,7.0998,.3952;17.2215,4.2731,.0437;15.9867,4.9915,.1799;15.9784,6.3902,.2671;17.1913,7.1346,-.0142;19.679,4.275,.1205;18.4376,4.9395,.149;18.4874,6.3883,.021;19.69,7.1078,.4035;-.0235,8.4938,.4208;-1.2225,9.2249,.4024;-1.2253,10.6589,.2774;-.0211,11.3806,.0588;2.4561,8.4778,.2061;1.2005,9.1682,.0189;1.2146,10.6402,-.2184;2.4891,11.3599,-.0512;4.8984,8.4513,-.3704;3.6292,9.2015,-.2688;3.6858,10.6551,-.0784;4.9152,11.3396,.0396;7.4152,8.4648,-.251;6.1574,9.2233,-.4361;6.153,10.6481,-.0804;7.3617,11.3195,.0903;9.8401,8.4486,-.1623;8.6225,9.2213,.0043;8.6129,10.5952,.0563;9.8579,11.3156,.0877;12.326,8.4559,.0616;11.1173,9.1888,-.3033;11.0855,10.644,-.0739;12.2884,11.348,.0089;14.7985,8.5017,.1614;13.5665,9.1283,-.2184;13.5473,10.6842,-.2911;14.7812,11.3807,-.002;17.2181,8.5618,.2579;15.9899,9.2417,.1589;15.9939,10.6691,.071;17.2292,11.3449,.1711;19.6662,8.5157,.4274;18.4295,9.2345,.3644;18.432,10.6605,.3491;19.6758,11.3685,.3283;-.0086,12.762,-.0078;-1.2035,13.504,.1788;-1.2272,14.9127,.1209;-.0228,15.6511,-.2567;2.4941,12.7555,.0147;1.2511,13.4564,-.291;1.2712,14.9365,-.3193;2.4856,15.6362,.107;4.9142,12.7532,.2049;3.6912,13.4696,.1516;3.6823,14.9079,.2148;4.9133,15.6063,.3142;7.3728,12.7401,.2545;6.1486,13.4577,.2932;6.1509,14.8764,.3143;7.3797,15.5531,.2327;9.8484,12.7261,.1831;8.6005,13.4442,.2436;8.5838,14.8497,.1976;9.8096,15.5873,-.1382;12.2953,12.7416,.2165;11.0667,13.417,.1927;11.0922,14.8417,-.098;12.3326,15.5722,.0734;14.7328,12.7811,.1473;13.5295,13.4707,.2327;13.524,14.9068,.2216;14.7725,15.6388,.2939;17.2613,12.7848,-.0452;15.9718,13.5334,-.0276;15.9967,14.9503,.3126;17.2173,15.6323,.3953;19.6858,12.7928,.3056;18.4804,13.5139,.2787;18.4619,14.9112,.3596;19.6906,15.622,.3266;-.0009,17.1115,-.0255;-1.2354,17.7836,.3588;-1.2227,19.1962,.3368;.017,19.8876,.2412;2.4715,17.0364,.288;1.2658,17.782,.236;1.2612,19.168,.2958;2.5027,19.8793,.2719;4.9009,17.0108,.3206;3.7042,17.7394,.3911;3.7161,19.1691,.3273;4.9432,19.8862,.2024;7.3994,16.988,-.0709;6.1188,17.7375,-.0013;6.1597,19.1832,.1797;7.3805,19.8607,.1323;9.8465,17.04,.0883;8.6383,17.7415,.13;8.6276,19.1395,.1658;9.8581,19.8423,.2182;12.2958,16.9996,-.2088;11.0574,17.7291,.0633;11.0815,19.1306,.1887;12.3147,19.857,.1849;14.7928,17.0364,.2235;13.5785,17.7517,-.1429;13.5437,19.1887,.0851;14.755,19.8845,.0267;17.2233,17.0512,.4261;15.9995,17.7541,.2997;16.0035,19.1674,.0923;17.2139,19.8456,.0224;19.6835,17.0615,.4007;18.4493,17.769,.4248;18.4417,19.1761,.2559;19.6682,19.8986,.2031;-.1346,16.5491,-1.3877;6.6897,17.3246,-1.2947;12.9955,17.372,-1.4332;1.349,14.1849,-1.56;10.427,15.1653,-1.3845;16.6435,13.2286,-1.29;1.1348,9.7493,-1.3566;6.903,8.8065,-1.6019;13.5644,9.8598,-1.468;4.1019,8.6946,-1.5577;10.448,8.6795,-1.4876;17.8932,6.8044,-1.2456;-1.7769,2.6477,-1.6076;5.5466,2.6574,-1.5389;13.9395,2.6236,-1.3994;1.2787,1.4633,-1.4871;8.7778,1.5186,-1.364;16.5702,.2564,-1.6571;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6466419</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7052628</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0268352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6635805</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6406166</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0316695</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6451093</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6800702</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0284297</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6451521</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6578762</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0282189</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6451350</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6464452</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6450922</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6449998</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0276133</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6450796</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6449161</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277548</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6450500</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6448838</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277618</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6449446</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6449263</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0277495</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.644953</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.879198969706e-2 1.854475385808e-2 -9.379819968773e-3 -6.680845937267e-3 1.968397623232e-3 -7.800068725114e-4 -7.351877549663e-4 -2.224230760829e-2 -3.617063601936e-2 -4.639807802647e-2 3.260341881049e-2 3.657970643787e-3 2.221020858809e-2 4.825521140384e-3 1.055979996813e-2 1.094947619722e-2 -2.455545526704e-3 2.402745027328e-2 1.913050386624e-2 -1.291943660874e-2 1.062647773703e-2 3.090227745874e-3 -5.566383355921e-3 9.722438904953e-3 -2.075887576655e-2 2.444321816499e-2 7.104965639195e-3 1.612048986878e-2 3.119730854342e-3 -6.460634874006e-3 -4.332553576605e-2 3.602061460185e-2 5.980938085539e-3 1.574704759272e-2 -1.588331164633e-2 -1.938204561270e-2 -3.327979897807e-3 2.167052507948e-2 7.785468786494e-3 -2.760137839925e-4 -2.097622669092e-2 1.775718498287e-2 1.574347545046e-2 -1.693578473324e-2 1.954623190881e-2 -1.274692673581e-2 9.333561577112e-3 2.203256104344e-2 1.680944103595e-2 3.091606364953e-3 1.258533026394e-2 
-2.743082142047e-3 4.816478171328e-3 -1.221938983141e-2 5.697572219560e-3 -8.024269791682e-3 1.152800991530e-2 2.582100671113e-3 -1.015032155576e-2 3.563880872737e-3 1.642645895834e-2 3.148069482232e-3 -3.430702596927e-4 -1.657788954596e-2 -1.365512887024e-2 1.106535888119e-2 -8.015394996817e-3 3.637815566320e-2 2.120592709971e-3 -2.565568071600e-2 4.310929028985e-3 1.359798855445e-2 -7.769041208310e-3 -3.891464155827e-3 1.188228408834e-3 -2.405960660756e-2 -2.607094727778e-3 1.028591171663e-2 -2.942434291867e-2 5.164155130742e-4 1.492243418708e-2 3.218701763170e-2 -2.084382091142e-3 8.633995816073e-5 1.158877898880e-2 -9.337972809563e-3 -2.364657543159e-3 -9.234837977761e-3 3.383559486238e-3 -2.284939288713e-2 -1.146513498514e-2 3.777741651336e-3 -1.318050762306e-2 -1.124112897410e-2 -1.102947096937e-2 -2.764059033185e-2 -6.204146855397e-3 1.577244623206e-2 -6.503909247590e-3 -1.118375052171e-2 3.627785139299e-4 -3.600164003112e-3 -8.382793043844e-3 -6.371153277862e-3 1.746887492122e-2 -6.033059972157e-3 
1.474425383623e-3 -1.715683920340e-3 1.175464754747e-2 -5.368442306610e-3 -8.885995028375e-3 1.972312318496e-2 2.231481070640e-2 -4.701260570807e-3 -1.938772675225e-2 -2.319166931841e-2 -1.020109389878e-2 2.188517377836e-2 2.329514638072e-2 -1.866367739219e-2 3.205729604500e-2 -5.152671504115e-3 -7.380322647396e-3 -9.651581197132e-3 -6.566214619910e-3 3.066769677145e-2 1.660234465971e-2 -1.421625985802e-2 -4.893203148631e-3 1.718551769784e-2 -1.632733078726e-2 2.348820997324e-4 -1.842602202768e-2 7.650755126167e-3 -1.768063518480e-2 9.199266143687e-3 8.923557337922e-3 -5.621166786627e-3 -8.395534049572e-3 6.227812401995e-3 -6.611658707674e-3 1.422063607250e-2 -2.031331593822e-2 -5.008170810463e-3 1.479361417593e-3 4.859220033929e-3 -1.376307753554e-2 -4.531302540973e-3 3.055077669726e-2 -2.139704079872e-3 9.234382906303e-3 1.226388079131e-2 5.879966850538e-4 -2.480078408016e-2 2.003788754866e-2 -6.698203365601e-3 1.037675540108e-2 6.963547808376e-3 2.043402988424e-3 9.348742433785e-3 -2.133871003866e-3 
-8.678222070625e-3 1.614093546359e-2 1.355239130501e-2 -7.895257516328e-3 -4.430718817642e-4 -4.598560510439e-3 -2.528574410568e-3 -7.624777442110e-3 -1.411493076007e-3 -4.659866965239e-3 4.247681495201e-2 8.915915768439e-4 -8.080303552369e-3 1.757990732115e-2 -1.269729826491e-2 -2.836449376912e-3 -4.943255893640e-3 1.847074644045e-2 -2.238113744832e-3 -2.657645076055e-2 3.226417961914e-2 1.789764642784e-2 -1.840023711919e-3 -1.545770539433e-2 -4.912243824274e-3 -2.244166209322e-2 3.056581364693e-2 -7.874754659955e-3 3.185396737363e-2 -2.748934751454e-3 4.364190005036e-3 -1.951145753362e-2 -9.313078104486e-3 -9.685342604792e-3 -2.277223253227e-2 1.205397700003e-3 6.976948155747e-3 -5.131414671536e-3 -1.055445098234e-2 8.066290282959e-3 -1.270478092501e-2 8.184273873027e-3 2.405002274542e-2 4.582753261637e-3 -2.817239562041e-2 -3.215269349710e-3 -7.290274960187e-3 -3.572881839468e-3 3.034020330753e-3 -3.194690204290e-2 1.288300850594e-2 -2.734379065012e-3 2.306455812139e-2 2.046731352211e-2 -1.148936600693e-2 
-8.164045946161e-3 -2.855913605372e-2 -7.966413752759e-3 1.416207760568e-2 -3.539548827327e-3 3.213128120747e-2 1.442730891275e-3 -8.733158784995e-3 2.365137157475e-2 -2.044646967203e-2 -2.491758160839e-2 2.901628855761e-2 -3.738745883579e-2 -1.182676296619e-3 -1.935659650915e-2 -3.039850780857e-3 5.835624349683e-3 -3.057937177933e-2 5.013507406403e-3 -1.974135913857e-3 3.441176713554e-3 2.752071959328e-2 -1.578900103843e-2 6.028661025890e-3 -1.922897084462e-2 -3.386824521678e-3 2.192761406985e-2 2.487970399510e-2 -3.317788818086e-2 1.461007495527e-3 -1.888603014087e-2 1.132021819235e-2 -1.316378601727e-2 -6.159863431169e-4 2.571677439762e-2 -2.450690058919e-2 3.598894892955e-2 -4.546904501444e-3 6.302089879694e-3 8.799198071736e-3 1.461571514924e-2 -1.937173264939e-2 -8.899688660160e-3 1.361751165319e-2 2.815849724857e-2 1.640262383722e-2 -2.988139071241e-2 -2.834251675732e-2 6.883367776617e-3 -1.205254842343e-2 4.929650176623e-3 -2.927510600493e-2 1.985891835691e-2 2.796633988790e-3 2.003744055875e-2 
-9.841925387020e-3 -9.417859692559e-3 -3.973904851626e-3 -2.509047503856e-2 -4.150922113541e-3 -2.733002827665e-3 -3.186945782552e-2 -1.460230529056e-2 -1.093586994107e-2 1.237822624182e-2 -1.347288265296e-2 8.119696040844e-3 8.018932298806e-3 -5.831855144767e-3 -4.786808978871e-2 -5.120570529230e-3 -5.153933164617e-4 -4.721342423719e-3 -2.511898711651e-2 -1.065437226418e-2 8.231199089398e-3 1.127652052402e-2 -1.674367333729e-3 3.982483799993e-2 3.036535820080e-3 -2.682419946834e-3 -2.148759673635e-2 2.576529730563e-2 -1.124124707664e-3 -3.900394950754e-2 -1.608196594096e-2 2.156626996205e-2 -1.152344432558e-2 1.641929813497e-2 -3.548866716312e-3 -1.146481907483e-2 -7.185027044578e-3 -1.558739090518e-2 3.453429118968e-2 3.834858979028e-3 1.191901517434e-2 -1.969765259788e-2 -3.083902938111e-2 3.821048183859e-3 4.479490832359e-2 2.854341322672e-2 5.182424928545e-3 -2.806986167644e-2 8.064394099954e-3 -6.869523449058e-3 9.624994523784e-3 -1.117454022125e-2 3.859407305795e-2 -5.554315273959e-3 1.204055522581e-2 
1.137882275769e-2 1.652546407438e-2 1.209867386261e-2 -5.311725345203e-3 1.002408091637e-2 1.113746724076e-2 -1.072481465670e-2 -1.482297798621e-2 3.073082936277e-2 -7.971791356018e-3 -3.209725881009e-2 1.560668765707e-2 5.449988882529e-3 6.795276118737e-4 3.303846956608e-2 7.759453058005e-3 -4.375916935186e-3 -1.443391251584e-2 6.866881835578e-3 2.781262183038e-2 -1.878673593144e-2 -9.313141348762e-3 -2.278122651027e-2 3.503620662384e-3 5.075532314741e-3 3.692611184277e-2 -7.928637710440e-4 2.469469387356e-2 1.031951332275e-2 -7.244585290824e-3 5.670589933944e-3 -1.689674589125e-2 -9.331835788348e-3 1.131263462137e-2 -8.667602178572e-3 3.056011342034e-2 -3.277172330310e-3 -1.546546275222e-2 -3.841843215365e-2 4.008153513842e-3 1.491195392452e-3 1.400149013540e-2 -1.144597974086e-2 3.410530957172e-3 1.448405841490e-2 4.884296315075e-3 -1.462384298759e-2 -2.654278629750e-2 -1.635046774489e-2 1.004076894655e-2 -1.212789243592e-3 -2.371068588619e-2 -8.919562305576e-3 9.088057210336e-3 -1.486343001083e-2 
-3.919895681785e-2 1.120432736473e-2 2.255186180038e-3 1.871234253640e-2 2.465921369434e-4 -1.082187170428e-2 -1.244442005388e-2 1.154078548423e-2 -7.460727798439e-3 6.192207523605e-3 -1.164425569984e-2 -9.281163506369e-3 -7.915376551521e-4 -5.089844506700e-3 -1.169016329348e-2 1.541277409555e-2 2.794956742957e-2 2.809762511052e-2 -2.018985305289e-3 -1.635083479738e-2 8.426752627622e-3 1.374859252302e-2 -6.503918760927e-3 3.169053752558e-3 -2.573225863964e-2 2.499275637640e-2 1.026343278222e-2 2.296992229511e-2 -6.072089352252e-3 8.340632074474e-3 -4.842449786211e-3 -1.366124496638e-2 1.713449781178e-2 -9.757175376127e-3 1.864291784721e-3 -6.176078376033e-3 4.148673894543e-2 6.002026721411e-3 -6.340968445453e-3 -2.473489276106e-2 1.239058263218e-3 5.461221057788e-3 -1.040495954010e-2 4.969350610977e-3 9.883653097518e-3 -4.297186626900e-3 -1.161722398343e-2 -2.220530288580e-3 1.723228133757e-3 5.576715792412e-3 -1.377442742230e-2 -2.603416991701e-2 -9.807875550387e-3 -1.644695040299e-2 1.970564570726e-2 
9.021283886532e-3 -1.071127673191e-2 2.338809050486e-2 -1.907830855866e-2 8.537969893142e-3 -6.131363994193e-3 -1.972151143034e-2 1.256932866348e-2 2.001494291617e-2 -2.998640440550e-2 -1.079784826991e-2 9.719292551234e-6 3.466642437099e-2 1.049499122552e-2 -1.875724724521e-3 -1.232988159450e-2 -1.462003394115e-2 -8.772057710805e-3 8.023266030583e-4 -7.456250658024e-3 -1.199327971011e-2 -8.241476633034e-3 1.069727466109e-3 3.692467643053e-3 1.340232431839e-2 -1.856649833339e-2 4.757143448619e-3 -6.883440529498e-3 -1.145165080412e-2 -4.442340422927e-4 -6.171050789481e-3 -3.001558070117e-3 3.117277629053e-2 -1.318736323414e-2 6.392382212762e-3 3.047468217641e-2 3.190472133298e-3 1.417484774266e-3 1.039031906924e-2 1.004188837914e-2 1.537960861213e-2 2.366629757687e-2 -1.985872947929e-2 5.672017283450e-3 1.547790839836e-3 9.350462318772e-3 3.142694889091e-3 1.529751110679e-2 -1.898303015990e-2 2.102189262061e-2 -1.387961639765e-2 2.417165544330e-2 1.598447870664e-3 1.574675782638e-2 -2.673298738268e-2 
-1.458462783525e-2 -1.328153118209e-2 2.463505912248e-3 -2.559534422268e-2 -1.923734925155e-3 -2.421207701703e-2 -2.723527170889e-4 -2.941384107180e-2 1.780314331986e-2 -8.317163531068e-3 -2.925160291313e-2 5.764532303239e-4 5.380425108374e-3 -1.181152515212e-2 -8.453442075411e-3 1.100516987615e-3 2.048668447971e-2 -2.704060236192e-2 -2.486466963053e-2 2.530398482786e-2 2.913791662105e-2 1.354157980702e-3 -9.921252447225e-3 -2.038322398830e-3 -2.920627498719e-3 6.109977701824e-4 6.707703018739e-3 5.768037219303e-3 -1.584930069971e-2 -8.519636970078e-3 2.690663632891e-2 -2.086560949493e-2 1.941813805854e-2 -6.476598136594e-3 2.189959626137e-2 1.087717239437e-2 -1.102044224740e-2 3.860875888219e-4 1.024024397509e-2 6.122732159701e-3 4.330711294504e-3 1.484412777320e-2 2.228427212978e-2 -1.017560492397e-4 -2.166888639703e-3 1.004058266481e-2 1.991063350253e-2 1.245295142959e-2 4.105429473630e-3 -2.234706859908e-2 -7.717908981487e-3 1.873586693169e-2 2.048275275166e-2 3.661736603687e-2 7.774147288687e-3 
-2.105906422951e-2 2.164997425796e-2 1.133523289727e-4 3.673230843867e-4 -1.064561894477e-2 4.087284097824e-3 2.265835200806e-2 9.911235874278e-3 2.776739454851e-2 -4.240360405463e-3 -1.367318165843e-2 2.569112848870e-2 -2.009634114071e-2 -1.890168127472e-3 -1.894522264664e-2 4.889455538029e-3 6.329403075933e-3 -5.695654850068e-2 -1.639589932278e-2 -3.099364783588e-4 -7.227681179603e-3 -1.618426197491e-2 3.390127484117e-4 -4.043368679173e-2 4.677076581463e-3 3.056885658294e-3 2.225287228554e-2 -1.195653651602e-2 9.402786544948e-3 -3.055152621637e-2 -1.583896980069e-2 -3.083350674003e-2 3.049060137477e-2 2.556161616788e-3 -1.315273832342e-2 1.436179621097e-2 -4.576481863481e-3 1.377202085501e-2 1.475076955326e-2 1.259957293099e-2 4.143393876447e-3 -1.993063821688e-2 7.774682346947e-3 -8.608613670478e-3 -2.249750284894e-5 -8.684140156456e-3 -8.660001139612e-3 -8.716556426672e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.106413278915e-2 1.131048058098e-1 -3.312752427991e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.695654850068e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.647102890992e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.695654850068e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015789520780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955796421278e-1 5.085638374915e-1 4.668687915510e-1 7.489956045333e-1 4.558568807367e-1 4.981255123067e-1 1.907168136883e-1 4.873725142386e-1 4.881910369371e-2 3.116388801879e-2 7.049248325956e-3 3.125641948498e-2 4.542126458224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022563423770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030869366891e-1 5.034682787160e-1 4.686983529416e-1 7.637985771551e-1 4.589801319271e-1 4.718955249694e-1 1.832675280968e-1 5.069417489928e-1 4.620145632969e-2 2.655737598270e-2 5.756692425241e-3 3.502797357353e-2 4.888284597093e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988497068788e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.907205866634e-1 5.854509753329e-1 3.926365647954e-1 5.813156588285e-1 4.020383481127e-1 5.351072266260e-1 3.043737677568e-1 5.086169890452e-1 4.950645950234e-2 6.431642314681e-2 6.141982935188e-2 5.658395082391e-2 5.641028880212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033505220852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157812419507e-1 4.988595741648e-1 4.705247607076e-1 7.513149013877e-1 4.921985007784e-1 4.929955330678e-1 1.959881516752e-1 4.566225531310e-1 4.793002438931e-2 2.821869815313e-2 1.251748211439e-2 2.596047645063e-2 4.459332288128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012935856156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954184692737e-1 5.085370579435e-1 4.565652242130e-1 7.555608185004e-1 4.583988947696e-1 5.002213139029e-1 1.905794140245e-1 4.871444365739e-1 4.752917053461e-2 3.016978997692e-2 6.905539131620e-3 2.951623550921e-2 4.638949180205e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997617932058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011787156713e-1 5.803151862059e-1 4.060550680830e-1 5.925044272806e-1 3.979865026824e-1 4.849161856136e-1 2.941747301179e-1 5.554527133556e-1 5.619315168805e-2 5.528772458711e-2 6.092228192157e-2 6.299922977638e-2 4.963201507467e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984646482237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.970860011796e-1 5.834020833969e-1 3.973183103917e-1 5.841748862257e-1 3.882725554989e-1 4.978989423870e-1 2.892242220074e-1 5.643114132897e-1 5.361471446585e-2 5.047476806974e-2 6.433952256456e-2 6.425029096342e-2 5.027877179637e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017072304060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915468868337e-1 5.098255663254e-1 4.583001980337e-1 7.583020569467e-1 4.592737143059e-1 4.959123684262e-1 1.925391435269e-1 4.875131276927e-1 4.750869488542e-2 3.140357778815e-2 7.157906970582e-3 3.084312093423e-2 4.694594139076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989185756551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803816870833e-1 5.176234837528e-1 4.568597981833e-1 7.504697112504e-1 4.328035577525e-1 4.959047316561e-1 1.815813536402e-1 5.111541828372e-1 4.704622477868e-2 3.052700141069e-2 3.918356982312e-3 3.425819879577e-2 4.665746842780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998668782783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762381632666e-1 5.201921227491e-1 4.443088408393e-1 7.534464953734e-1 4.532940324401e-1 5.026759610764e-1 1.793449678974e-1 5.014729448268e-1 4.657289903829e-2 3.499769962737e-2 3.445899310794e-3 3.419239851794e-2 4.848635781909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009380655573e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956295024144e-1 5.096137852235e-1 4.280361642981e-1 7.488871325088e-1 4.727157386419e-1 5.159624929468e-1 1.876145597972e-1 4.851449773536e-1 4.662020916216e-2 3.478324201607e-2 6.402822666152e-3 2.894169214355e-2 4.902833640125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973107216905e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919335635952e-1 5.845366789968e-1 4.085621900137e-1 5.696761267055e-1 3.811927860060e-1 5.385827325953e-1 2.984356704444e-1 5.226515812058e-1 4.954047303304e-2 5.641405113072e-2 6.780954094118e-2 5.326203646344e-2 5.050978577435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019043146354e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979403871080e-1 5.063455094409e-1 4.623258026253e-1 7.684275134212e-1 4.513348158192e-1 4.987011266458e-1 1.803378030157e-1 4.919545653930e-1 4.821362140582e-2 3.174835888721e-2 4.431298093911e-3 3.042644894018e-2 4.685589555803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020386020548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012502493508e-1 5.047693568463e-1 4.673829817714e-1 7.600280899841e-1 4.622918484337e-1 4.731657628445e-1 1.836717204929e-1 5.058791747896e-1 4.540661753257e-2 2.702287922925e-2 5.350917004561e-3 3.557874805301e-2 4.858767421552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996726517836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926755195064e-1 5.825794506795e-1 3.959739455127e-1 5.923234340816e-1 4.111656925884e-1 5.313732919744e-1 3.048361463096e-1 4.969668435194e-1 5.029550771776e-2 6.360500733715e-2 5.989369970548e-2 5.786078666578e-2 5.717719223787e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032889104132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.157794058466e-1 4.982112023644e-1 4.680414948922e-1 7.534793357175e-1 4.802816999320e-1 4.949118293951e-1 1.983564154678e-1 4.635575937582e-1 4.764359135693e-2 2.956819752309e-2 1.145315502465e-2 2.556881688923e-2 4.603636596430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013157355581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949151377648e-1 5.098412229727e-1 4.529636272596e-1 7.550075994711e-1 4.677375519074e-1 5.060802000099e-1 1.855665252711e-1 4.799157964589e-1 4.729723216485e-2 3.280388347793e-2 5.918466285192e-3 2.866114722645e-2 4.644896531077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992966866058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968908284016e-1 5.829690607235e-1 3.906801690625e-1 5.999248816698e-1 3.963014054694e-1 4.954078662424e-1 2.923425166481e-1 5.537253196440e-1 5.801848190478e-2 5.837884070730e-2 5.700058263060e-2 6.097909680543e-2 5.034781614844e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980067864682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.961218329319e-1 5.843466536476e-1 4.070516970873e-1 5.661490418884e-1 3.916447911028e-1 4.981118687108e-1 2.964256247604e-1 5.595745760372e-1 5.136956002290e-2 4.702332878305e-2 6.875574720654e-2 6.468018829246e-2 4.881295421109e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012945064338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902405217445e-1 5.113889167197e-1 4.622252935127e-1 7.478346321715e-1 4.666770656053e-1 4.970088661565e-1 1.976810008030e-1 4.783034826606e-1 4.773164483247e-2 3.049713781055e-2 8.376138851833e-3 2.929570731065e-2 4.568465615853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997431943299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790484523075e-1 5.183046233471e-1 4.482008213311e-1 7.605031749594e-1 4.452262082464e-1 5.057756107519e-1 1.748644246851e-1 5.015587727145e-1 4.789478723081e-2 3.255115365745e-2 2.201745074339e-3 3.451059242849e-2 4.679157656512e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999854139439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821928320562e-1 5.166326747698e-1 4.442071611013e-1 7.558517329370e-1 4.492357897831e-1 5.009443786963e-1 1.787080591655e-1 5.062694009727e-1 4.563845835470e-2 3.351166791641e-2 2.963278591152e-3 3.485566271981e-2 4.884304237506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994649441951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782386108796e-1 5.196582454685e-1 4.379639482233e-1 7.478083327115e-1 4.464608205849e-1 5.063689305957e-1 1.811376735223e-1 5.090823906770e-1 4.568048564657e-2 3.347527443549e-2 2.976396325462e-3 3.562830293061e-2 5.017002995050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015532164681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949811957975e-1 5.096282867612e-1 4.520034570804e-1 7.525028550605e-1 4.886333828293e-1 5.030256533176e-1 1.901256386443e-1 4.646051578602e-1 4.656049499281e-2 3.224244372066e-2 8.422800923108e-3 2.651987979263e-2 4.628091790025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011548751136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979366776809e-1 5.079572155270e-1 4.521260195775e-1 7.380992897349e-1 4.733235127424e-1 5.011599858026e-1 1.961784250859e-1 4.822323284495e-1 4.646176562462e-2 3.407470143102e-2 7.651780121051e-3 2.712856055295e-2 4.721848880553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024286018324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996771331497e-1 5.048734414674e-1 4.660573602542e-1 7.711974951712e-1 4.554184262468e-1 4.780849698375e-1 1.808398434546e-1 5.059432139876e-1 4.649348177524e-2 2.652412719835e-2 5.544309563407e-3 3.465226789598e-2 4.897994832241e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986598677542e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.932946389825e-1 5.871754297787e-1 3.873436923329e-1 5.593501884090e-1 4.269110722620e-1 5.427981937512e-1 3.016308320134e-1 5.057765500609e-1 4.699726571317e-2 6.412056518541e-2 6.871815961720e-2 4.983968487911e-2 5.264240455595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974572543546e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.884327064135e-1 5.891088643786e-1 4.020521843400e-1 5.938353980036e-1 3.649293589312e-1 5.412168320801e-1 2.855790051436e-1 5.297647292962e-1 5.241790904001e-2 5.390995450744e-2 5.433315685315e-2 6.601342578413e-2 5.297901877424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982755411916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.989477346468e-1 5.802451091357e-1 4.052070710469e-1 5.845785717399e-1 3.996580151842e-1 5.329253932439e-1 2.960787906729e-1 5.076672390156e-1 4.991105575752e-2 5.705956075215e-2 6.460540532987e-2 5.432807981044e-2 5.154338558046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991980083019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.948657506220e-1 5.810928773585e-1 3.986733053605e-1 5.882205246885e-1 4.069863523005e-1 5.311083287944e-1 3.020641162593e-1 5.039130017717e-1 5.029889663906e-2 6.449422931994e-2 6.065339573923e-2 5.474768387609e-2 5.486162028929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032943175477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.170699058119e-1 4.965107541792e-1 4.646365164243e-1 7.797986147502e-1 4.637247255109e-1 4.758153880520e-1 1.740921990399e-1 5.013316911707e-1 4.700074215937e-2 2.672089112333e-2 6.045463597385e-3 3.194582926522e-2 4.825045439280e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000206066135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767303347953e-1 5.172914068845e-1 4.487621638881e-1 7.540258533979e-1 4.464781284549e-1 4.960758660699e-1 1.832844525027e-1 5.087057412231e-1 4.629774280107e-2 3.376195714860e-2 2.756098680266e-3 3.783729140180e-2 4.819902888653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994380171534e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793768990731e-1 5.174902041376e-1 4.574413185241e-1 7.461732910401e-1 4.375901432687e-1 4.937800417933e-1 1.858305965677e-1 5.105288165689e-1 4.688698456272e-2 3.193047491963e-2 4.447214059179e-3 3.599390450632e-2 4.691028251298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011912063007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934929731902e-1 5.096447744419e-1 4.404068391426e-1 7.560444734980e-1 4.710441453309e-1 5.154348836236e-1 1.846796433816e-1 4.777193936602e-1 4.958317734744e-2 3.500043457959e-2 5.369773336554e-3 2.770030740094e-2 4.579124407390e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009620353366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.977983867118e-1 5.079626106146e-1 4.418384182838e-1 7.598091490577e-1 4.628484982519e-1 5.150775589331e-1 1.794894068312e-1 4.825132234735e-1 4.984129247816e-2 3.361908022226e-2 4.754777515918e-3 2.855587168774e-2 4.551207930363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973850286621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.906677036443e-1 5.864779276905e-1 4.047931942135e-1 5.732083221010e-1 3.845640504956e-1 5.361108387658e-1 2.972378968965e-1 5.231739482081e-1 5.059502774349e-2 5.649105127051e-2 6.489088490665e-2 5.498959706492e-2 5.064984361979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995695689764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814244486895e-1 5.156219314710e-1 4.620477096464e-1 7.501999737233e-1 4.467857886843e-1 4.914143431689e-1 1.883155317703e-1 4.947924939750e-1 4.799690568842e-2 3.391695320060e-2 5.207963706481e-3 3.269132860800e-2 4.528031743202e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997660786840e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839427908125e-1 5.147296257377e-1 4.514838729046e-1 7.583205396700e-1 4.553035260654e-1 4.912212135037e-1 1.814277457304e-1 4.985913903264e-1 4.625941298715e-2 3.132870602605e-2 4.676687098089e-3 3.365669023431e-2 4.671858574383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000399622434e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801902838137e-1 5.176916592720e-1 4.501577674726e-1 7.601210056198e-1 4.582740252835e-1 4.965343146992e-1 1.760087254008e-1 4.967652428924e-1 4.618434813230e-2 3.390957888433e-2 2.769527634312e-3 3.386318719915e-2 4.792995613034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996164209376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826513480396e-1 5.168705779572e-1 4.546947166356e-1 7.628868987492e-1 4.444132172520e-1 4.966050220643e-1 1.724678162601e-1 5.015303321475e-1 4.764627371578e-2 3.503651875756e-2 1.915803971992e-3 3.282058793181e-2 4.662509589332e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001065538578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834230061137e-1 5.144005839882e-1 4.529613268412e-1 7.643366217306e-1 4.478406531430e-1 4.916129145685e-1 1.771079844096e-1 5.045609472949e-1 4.584997872999e-2 3.403141950819e-2 3.578940572905e-3 3.365343204674e-2 4.770772963094e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997744874264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.874649146951e-1 5.136901323462e-1 4.505667764819e-1 7.645916620151e-1 4.531363698414e-1 5.037908952521e-1 1.685077812241e-1 4.924256594583e-1 4.843589463072e-2 3.500887655538e-2 2.871529529245e-3 3.218014220266e-2 4.507424003219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001049001147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871229234162e-1 5.133995437591e-1 4.487822963227e-1 7.705285029874e-1 4.551538100960e-1 5.039742610749e-1 1.685766764483e-1 4.905794151061e-1 4.833845926554e-2 3.539583557629e-2 2.142200304377e-3 3.176002233993e-2 4.529505445010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991891558787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.805058060975e-1 5.168307721921e-1 4.514219169570e-1 7.464726185091e-1 4.464769643181e-1 5.022014009554e-1 1.885217805809e-1 4.943643004188e-1 4.879366525382e-2 3.550313125671e-2 3.688784416574e-3 3.159658702853e-2 4.551383080274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013604043190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922651725854e-1 5.098711497794e-1 4.840019424620e-1 7.405932445348e-1 4.411588129083e-1 4.610021028121e-1 2.005973558209e-1 5.220707715709e-1 4.532842706999e-2 2.450343040640e-2 8.427715942037e-3 3.587326195818e-2 4.791065533997e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999682891966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784920908152e-1 5.180070825066e-1 4.461833712494e-1 7.609174702261e-1 4.460021501380e-1 5.017315507820e-1 1.755007158245e-1 5.063783879445e-1 4.724472012411e-2 3.335190100057e-2 2.258730436277e-3 3.600776214655e-2 4.760695877222e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993079520144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806869621712e-1 5.185385381211e-1 4.473170652551e-1 7.462974535390e-1 4.477901934412e-1 4.995554313756e-1 1.831729326857e-1 5.054022145790e-1 4.706979016772e-2 3.288420078076e-2 4.112231007344e-3 3.288048655642e-2 4.737202046393e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014699183032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989962222622e-1 5.056395048175e-1 4.963263552076e-1 7.349440910171e-1 4.478655887009e-1 4.500688092675e-1 2.047064824142e-1 5.148748627624e-1 4.490001830773e-2 2.424014534776e-2 1.001393840812e-2 3.507988003206e-2 4.704328448736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994492765604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.764882632870e-1 5.188227479994e-1 4.500138527858e-1 7.421739521997e-1 4.422381267540e-1 5.036448335246e-1 1.921465945909e-1 5.020439261788e-1 4.840393449226e-2 3.510128339822e-2 4.787490715174e-3 3.278533802766e-2 4.584242165087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991681529630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759190053191e-1 5.216570626141e-1 4.408173751816e-1 7.494855881842e-1 4.428750600799e-1 5.054022007965e-1 1.784973123498e-1 5.118936162024e-1 4.765852440944e-2 3.280128066929e-2 2.667183789236e-3 3.387360712543e-2 4.813371290953e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998304170260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753690934054e-1 5.203459633045e-1 4.498490889420e-1 7.510115832222e-1 4.390811599537e-1 5.001188603436e-1 1.799173593437e-1 5.134588411098e-1 4.730737092128e-2 3.238986557781e-2 2.727991523027e-3 3.863655645171e-2 4.809043616146e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024365982516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.063820648942e-1 5.002694250609e-1 4.852111159310e-1 7.665240286802e-1 4.520532963978e-1 4.592086956567e-1 1.846592269482e-1 5.080816944283e-1 4.544231003020e-2 2.542493388672e-2 8.120237805662e-3 3.559012635202e-2 4.739882644392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995971911584e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783541298648e-1 5.184919645321e-1 4.489893225699e-1 7.578913591249e-1 4.456316416279e-1 5.001587918222e-1 1.791469316793e-1 5.039717735351e-1 4.683786418894e-2 3.399221782350e-2 2.507219047079e-3 3.256246534799e-2 4.743623042015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996135090361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828723617103e-1 5.164819538700e-1 4.487113352347e-1 7.601532798917e-1 4.497564445562e-1 5.010946816333e-1 1.759416728310e-1 4.989057294847e-1 4.768012681108e-2 3.355708219040e-2 3.126702713781e-3 3.140578283668e-2 4.644793659735e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003051216872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839934296097e-1 5.151012084219e-1 4.553334617130e-1 7.518132695212e-1 4.474849164241e-1 4.981139396897e-1 1.798392613836e-1 5.030612218743e-1 4.821295789359e-2 3.290821706669e-2 3.759026158261e-3 3.695520351495e-2 4.647510360135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022001285639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038381741528e-1 5.031032802221e-1 4.945332410869e-1 7.514848017145e-1 4.540533814470e-1 4.517967588018e-1 1.943472082978e-1 5.084772522128e-1 4.474221059812e-2 2.398259670790e-2 9.180487418855e-3 3.530700779529e-2 4.715488518266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995178350697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819817295064e-1 5.163879155866e-1 4.521424918125e-1 7.535578954322e-1 4.454807981065e-1 5.016856469159e-1 1.803836474221e-1 4.991248319549e-1 4.813827419056e-2 3.466321848824e-2 3.553618300297e-3 3.194998689797e-2 4.612829608276e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995969428105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838771606479e-1 5.165451853555e-1 4.507728213922e-1 7.645456826495e-1 4.536095860116e-1 4.968706578549e-1 1.696032391199e-1 4.988316529080e-1 4.672099264835e-2 3.271115311745e-2 2.201274149074e-3 3.232218160718e-2 4.735784064340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992733533356e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793645205238e-1 5.186226227923e-1 4.511028521136e-1 7.520678446768e-1 4.489403762807e-1 4.950619213076e-1 1.809089542331e-1 5.027195223537e-1 4.733732666532e-2 3.220046055798e-2 3.979691172797e-3 3.378079716227e-2 4.664664351586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995731652291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809591084932e-1 5.164712513998e-1 4.659346249880e-1 7.460860282435e-1 4.465301766516e-1 4.860197188843e-1 1.915132193061e-1 4.960502428566e-1 4.777349661050e-2 3.383643061139e-2 6.130608771271e-3 3.325499717971e-2 4.517174829500e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011604089689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.940412895339e-1 5.087184356241e-1 4.792445847704e-1 7.505748029210e-1 4.501201123611e-1 4.624664939600e-1 1.930078464102e-1 5.128050665602e-1 4.502109490228e-2 2.560115968739e-2 8.040428428776e-3 3.419248794522e-2 4.777028658406e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995880133722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808377195133e-1 5.172685556096e-1 4.465823101443e-1 7.494724339528e-1 4.529305375238e-1 5.050428216709e-1 1.819122551379e-1 4.968491809561e-1 4.771345485160e-2 3.433172868851e-2 3.960995225959e-3 3.303030579173e-2 4.594783465578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997776915751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807827104220e-1 5.174418916601e-1 4.477106557517e-1 7.683005141715e-1 4.507235674839e-1 5.035528983055e-1 1.698335470052e-1 4.972097504159e-1 4.846281378992e-2 3.374087243113e-2 1.963659784403e-3 3.181623980641e-2 4.623779472310e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001370793280e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763734853045e-1 5.196894001414e-1 4.537712367993e-1 7.566359104041e-1 4.492337222028e-1 4.923954780900e-1 1.823285888690e-1 5.036014795888e-1 4.618154122238e-2 3.561410709331e-2 3.546405898654e-3 3.409178169457e-2 4.790765597149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003722565594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.845643839935e-1 5.145908801873e-1 4.535604254274e-1 7.569781324843e-1 4.544825714204e-1 4.916389929350e-1 1.795525843193e-1 5.016443633351e-1 4.615504908256e-2 3.273910229393e-2 3.938916808308e-3 3.637488288620e-2 4.750228042118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994806760870e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777747636545e-1 5.186308155125e-1 4.453326164831e-1 7.507639118783e-1 4.386615886229e-1 5.067986643027e-1 1.816428570790e-1 5.077341890753e-1 4.825033468743e-2 3.403909404410e-2 2.989943389458e-3 3.554594188119e-2 4.664204025933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017157936672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973232961587e-1 5.076187745224e-1 4.398076549927e-1 7.623730486041e-1 4.709081449759e-1 5.121955016309e-1 1.839457318613e-1 4.807963424291e-1 4.834995340336e-2 3.414937359523e-2 5.337093432047e-3 2.707732155891e-2 4.727569950710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985851308576e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892343448237e-1 5.871856517668e-1 3.881298056528e-1 5.843228241735e-1 3.880575801992e-1 5.493052126134e-1 2.947342476997e-1 5.211572191342e-1 5.195761870782e-2 5.967487056921e-2 6.113621454099e-2 5.725298323959e-2 5.370273545539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018495457673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937936011311e-1 5.088445666426e-1 4.891126724324e-1 7.437270069581e-1 4.493234049103e-1 4.573783198447e-1 1.996701356098e-1 5.122068572468e-1 4.509662850433e-2 2.414911601865e-2 8.921146899929e-3 3.876594774701e-2 4.750605372700e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013859368965e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.893912259342e-1 5.135858596629e-1 4.695886212783e-1 7.666643356985e-1 4.355156238841e-1 4.761260722144e-1 1.718799107601e-1 5.256536703276e-1 4.703951468097e-2 2.612194259472e-2 3.927761120672e-3 3.875094142915e-2 4.961388937939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978176254109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944458139875e-1 5.864219818143e-1 3.771450452772e-1 5.805021370527e-1 3.952726681247e-1 5.508323706900e-1 2.917361355935e-1 5.217569262482e-1 5.017050000943e-2 6.120773412445e-2 6.374228857827e-2 5.148427524772e-2 5.345837736122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016296893937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954471941319e-1 5.079242543511e-1 4.459161490291e-1 7.574167743132e-1 4.792399346338e-1 5.058731518136e-1 1.901432202033e-1 4.739285680484e-1 4.674662488348e-2 3.382126693836e-2 6.850227759061e-3 2.610603469380e-2 4.688349313806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012131464728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.931139180382e-1 5.089053318265e-1 4.626047193937e-1 7.600596816825e-1 4.605440288453e-1 4.956447913706e-1 1.876069495320e-1 4.825596397935e-1 4.821412802398e-2 3.091002151271e-2 7.738997961551e-3 2.867465110132e-2 4.555460564648e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995275870033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784719695785e-1 5.188198836293e-1 4.405274738664e-1 7.518897334584e-1 4.535397589744e-1 5.033680730223e-1 1.778451758269e-1 5.056445625374e-1 4.597631579629e-2 3.307946996856e-2 2.915619449966e-3 3.411080389296e-2 4.908703003164e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995505978962e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801482001610e-1 5.174129157209e-1 4.410673130192e-1 7.529256553419e-1 4.604837725104e-1 5.024797117950e-1 1.798256273067e-1 4.978954573753e-1 4.548375161853e-2 3.332373335181e-2 4.055578974016e-3 3.221054203343e-2 4.819371975350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014761400357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001895271385e-1 5.071220727394e-1 4.610799912014e-1 7.504094175798e-1 4.624255171800e-1 5.090706253229e-1 1.855374967915e-1 4.764706060576e-1 4.973605020655e-2 3.525056835181e-2 5.735543018863e-3 2.704417347166e-2 4.468981129748e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039560928132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.117912692248e-1 5.034978066193e-1 4.802534813324e-1 7.605333369537e-1 4.989354242699e-1 4.876764554453e-1 1.871450183949e-1 4.493868755340e-1 4.816543766990e-2 2.900868893598e-2 1.304378540917e-2 2.448123588644e-2 4.564211245661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974054627155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974769770305e-1 5.872244841363e-1 4.199236220480e-1 5.489556161149e-1 3.965152304847e-1 5.048934359441e-1 2.890161764175e-1 5.547082976867e-1 4.968586658335e-2 4.261639245766e-2 7.146280969473e-2 6.392291649030e-2 4.765280206596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996970620561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974502693620e-1 5.828832061398e-1 3.766302529564e-1 6.089565251486e-1 4.061666909105e-1 5.107310696488e-1 2.882460906801e-1 5.404578890935e-1 6.111421257452e-2 6.631122437823e-2 5.034065791003e-2 5.768027350543e-2 5.000225825345e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023743208865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014652088406e-1 5.057047293260e-1 4.603990191888e-1 7.615541717763e-1 4.543243371251e-1 5.063490234732e-1 1.772212176650e-1 4.920167014585e-1 4.940910840791e-2 3.463243905908e-2 3.180057746027e-3 3.003315974847e-2 4.745403505055e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992043339244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015507066697e-1 5.797055041730e-1 4.106758921926e-1 5.933608934921e-1 3.763307960459e-1 5.308171110920e-1 2.980536126675e-1 5.223277345313e-1 5.259430836360e-2 5.457659816484e-2 5.847913794331e-2 6.019854574228e-2 5.337249816618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981366788708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913027498631e-1 5.863646196539e-1 3.818321749305e-1 5.567669681236e-1 4.256298130443e-1 5.426837816530e-1 3.063423616740e-1 5.054455001818e-1 4.671524266856e-2 6.517718452661e-2 6.808117400537e-2 5.095268747076e-2 5.407253091244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019805259835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007898692601e-1 5.050244409252e-1 4.614965588598e-1 7.700795415887e-1 4.536450874904e-1 4.801749597087e-1 1.767463303991e-1 5.092543830469e-1 4.638015328620e-2 2.716771537583e-2 4.673837362083e-3 3.524884003182e-2 4.912354250007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995186465986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796527406320e-1 5.168628561622e-1 4.571487811919e-1 7.548001173983e-1 4.414907647396e-1 4.947134489237e-1 1.796183576084e-1 5.062591960454e-1 4.748915619733e-2 3.070444632456e-2 3.427303774287e-3 3.646820220997e-2 4.655109477846e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977906018450e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.897583590468e-1 5.893924471528e-1 3.936739792677e-1 5.528615932682e-1 4.192827044389e-1 5.439744620773e-1 2.955479028864e-1 5.154863752186e-1 4.687869557000e-2 5.950446144586e-2 6.995322796488e-2 4.966672324616e-2 5.192508686636e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997919062705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019333915846e-1 5.791996981090e-1 3.939183469050e-1 6.059768835920e-1 3.951586003634e-1 5.353932714581e-1 2.904997603287e-1 5.137203043515e-1 5.211828663384e-2 5.947891542819e-2 5.481386968585e-2 5.904346462082e-2 5.666426964408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018853164022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.021889716138e-1 5.034227641405e-1 4.873184023421e-1 7.592734283595e-1 4.517047826450e-1 4.554902493056e-1 1.867417153645e-1 5.122319516858e-1 4.538418296518e-2 2.538600062795e-2 6.750398699341e-3 3.507839314808e-2 4.788192312418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995612407784e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849868984516e-1 5.155367875496e-1 4.522235213163e-1 7.530556645516e-1 4.495746702085e-1 4.952787003628e-1 1.788667907755e-1 5.033828609615e-1 4.667882118991e-2 3.177514973244e-2 3.719820709523e-3 3.355439775150e-2 4.697832422336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974712501891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.864520577292e-1 5.912419723653e-1 4.059612869940e-1 5.565254775157e-1 3.931433034019e-1 5.375928156173e-1 2.993101757105e-1 5.261761415349e-1 4.833734779925e-2 5.705049488940e-2 6.845123679915e-2 5.366033389744e-2 5.080985763659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027127393252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032442709400e-1 5.074338454089e-1 4.317135047950e-1 7.742739316858e-1 5.060275151159e-1 5.211603890827e-1 1.719415419776e-1 4.515069398413e-1 4.902660776193e-2 3.229940459637e-2 8.922999464106e-3 2.312271029542e-2 4.645373228686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995507275509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790521921385e-1 5.173670207891e-1 4.560257068570e-1 7.475031931114e-1 4.405879222889e-1 5.060407610346e-1 1.844252415975e-1 4.981713626286e-1 4.980463065198e-2 3.605048449365e-2 2.941495070871e-3 3.227453634125e-2 4.526272850611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989846958398e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784398545763e-1 5.185464722974e-1 4.481621825060e-1 7.525311325102e-1 4.433726001693e-1 5.034445985016e-1 1.771059251187e-1 5.050799603856e-1 4.756966150687e-2 3.300108683352e-2 2.986531247927e-3 3.316040213545e-2 4.644655060887e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035916406909e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.188910608156e-1 4.964904594807e-1 4.787609268820e-1 7.469020373241e-1 4.857977745215e-1 4.831585220184e-1 2.039769045797e-1 4.625898146736e-1 4.762990651031e-2 2.582521654018e-2 1.385060125774e-2 2.757065941442e-2 4.447252289122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985047234548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.840346701729e-1 5.877867344957e-1 3.883786264587e-1 5.875586638868e-1 3.970301694505e-1 5.367127544303e-1 3.021387264798e-1 5.131644853480e-1 5.055371723879e-2 6.303608681764e-2 5.796745536767e-2 5.889059615750e-2 5.779454824338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021565708562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.047825294597e-1 5.033595661786e-1 4.714665972889e-1 7.637327639128e-1 4.588481145824e-1 4.702193794172e-1 1.816325331391e-1 5.055876588329e-1 4.590869134370e-2 2.688312123625e-2 5.326413623825e-3 3.507999568770e-2 4.873834385875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017265640508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992196135706e-1 5.052428062524e-1 4.673730918156e-1 7.551107069265e-1 4.471162561244e-1 4.924383772119e-1 1.922953103945e-1 4.964763483980e-1 4.792712302454e-2 3.060130238297e-2 6.225342145021e-3 3.135477069110e-2 4.588459157085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011412267664e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919184177994e-1 5.096204119411e-1 4.607680282112e-1 7.511303395126e-1 4.506970858662e-1 4.937218428862e-1 1.972623705405e-1 4.928636671024e-1 4.784134982999e-2 3.067680268856e-2 7.827428833444e-3 3.107139392457e-2 4.601312852768e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992042864214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988332008505e-1 5.796082714032e-1 4.070412085441e-1 5.787513161442e-1 3.987337886006e-1 4.738158121110e-1 3.031257070988e-1 5.646913876281e-1 5.276479676306e-2 4.806236774316e-2 6.862926078574e-2 6.683487447903e-2 5.115087206265e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995124916961e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051276544010e-1 5.768971912456e-1 3.940094480425e-1 6.053899573226e-1 4.070494598272e-1 4.755005570312e-1 2.935446060069e-1 5.530191596694e-1 5.640146738799e-2 5.515925830546e-2 5.937080376177e-2 6.255656524639e-2 5.109878871285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008817544392e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928093816289e-1 5.092710881021e-1 4.584438370248e-1 7.517710029085e-1 4.481735538827e-1 4.982488623423e-1 1.944477639607e-1 4.917286925317e-1 4.835306685206e-2 3.271126933072e-2 6.295051417383e-3 3.082427582583e-2 4.573969858422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014385789564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.882372910183e-1 5.134968445021e-1 4.695948294933e-1 7.539933537817e-1 4.447547059160e-1 4.767955233636e-1 1.854662050715e-1 5.198949132292e-1 4.591664573025e-2 2.585239268323e-2 5.628016930115e-3 3.581637067428e-2 4.893869717026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998338853829e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760656130390e-1 5.202250195862e-1 4.328236983630e-1 7.551122648695e-1 4.485931494409e-1 5.108897291208e-1 1.803404514761e-1 5.066173672278e-1 4.715846134408e-2 3.395147473728e-2 2.966952524951e-3 3.501445785762e-2 4.858021424137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994697334256e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763224967046e-1 5.200510270624e-1 4.473755748309e-1 7.515272040724e-1 4.433804124334e-1 4.992334965887e-1 1.815849342646e-1 5.082416657226e-1 4.651128463119e-2 3.365111189036e-2 3.671752032762e-3 3.466546452504e-2 4.848090949716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017847490451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973255969932e-1 5.067742606992e-1 4.671532147452e-1 7.625471867390e-1 4.474868739671e-1 4.783501011653e-1 1.825890527615e-1 5.140013613147e-1 4.608211985569e-2 2.653392603381e-2 5.473837734036e-3 3.490389339503e-2 4.862606504692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994089932982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776616337785e-1 5.196386179921e-1 4.467513438426e-1 7.535678684936e-1 4.436137585202e-1 5.064077364914e-1 1.772956242725e-1 5.043942496542e-1 4.815568591159e-2 3.397665190042e-2 2.414846364004e-3 3.337534030602e-2 4.683657545513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993256184469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760683908592e-1 5.197455218545e-1 4.457099223634e-1 7.513025377584e-1 4.390759654772e-1 5.034955194526e-1 1.801669271786e-1 5.126436185103e-1 4.749986826319e-2 3.331899593024e-2 2.739135505034e-3 3.395423540671e-2 4.753554590939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998159315174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791514869876e-1 5.176443149370e-1 4.493359725474e-1 7.620300076101e-1 4.460508633469e-1 5.005303839260e-1 1.747906917608e-1 5.042526490355e-1 4.691010359949e-2 3.306216851322e-2 2.364993962458e-3 3.467813056558e-2 4.735754838161e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997132418884e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812846137267e-1 5.171063998353e-1 4.452338535792e-1 7.615040343116e-1 4.427828604720e-1 5.062593699085e-1 1.713725795901e-1 5.081150139280e-1 4.680510438320e-2 3.274204108419e-2 1.726719833750e-3 3.429211555208e-2 4.790771267884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020268264471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994386552374e-1 5.054962296438e-1 4.671115888659e-1 7.587412923944e-1 4.615875417817e-1 5.013888151978e-1 1.835611657008e-1 4.789834698325e-1 4.954278608992e-2 3.514532005787e-2 5.948731184478e-3 2.812661281042e-2 4.519605567401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993599446827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769658021679e-1 5.185219158408e-1 4.365224097714e-1 7.513977521191e-1 4.572526853538e-1 5.117290545306e-1 1.822671014266e-1 4.945024615681e-1 4.701646712934e-2 3.591913396519e-2 3.461143187934e-3 3.089109503137e-2 4.715242473485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017635703545e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992117454561e-1 5.057360242331e-1 4.532326753664e-1 7.503693372117e-1 4.843443458898e-1 5.068887695402e-1 1.915683961389e-1 4.651717504666e-1 4.757186824910e-2 3.315081062911e-2 7.324088863009e-3 2.732863744464e-2 4.573725405598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995627539269e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014203843002e-1 5.803618060324e-1 3.866870848380e-1 6.080365220824e-1 3.954684410804e-1 5.104537798463e-1 2.923566972757e-1 5.395484558901e-1 6.068676571810e-2 6.542543857731e-2 5.183449620612e-2 5.303657864521e-2 5.031108877712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014848310767e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946583590224e-1 5.099793210544e-1 4.609373614539e-1 7.526419265047e-1 4.614781395724e-1 5.031732861815e-1 1.851908099162e-1 4.845942389358e-1 4.806786046236e-2 3.384252699624e-2 6.042929845137e-3 2.756697224151e-2 4.667457858017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984088905318e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930093460797e-1 5.841927514759e-1 4.056941986502e-1 5.800470405206e-1 3.968448792156e-1 5.046688702065e-1 2.905719216503e-1 5.491164879714e-1 5.475110491842e-2 5.445077010464e-2 6.175020689230e-2 6.174758124956e-2 4.724374638268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994651537143e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047731194441e-1 5.788392083421e-1 4.122041782998e-1 5.911613588811e-1 3.929792314480e-1 5.050880888885e-1 2.899998868274e-1 5.412522051646e-1 5.539003359513e-2 5.643654337779e-2 6.108331270022e-2 5.773340486068e-2 4.771096531409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018601652518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010463022591e-1 5.039308838516e-1 4.605669977595e-1 7.531958830300e-1 4.850703811998e-1 4.982087125414e-1 1.918637464390e-1 4.643851320857e-1 4.710567547183e-2 3.139453580187e-2 8.225905834512e-3 2.805381549467e-2 4.555368074932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993335407415e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835263895982e-1 5.162369380647e-1 4.495694127071e-1 7.575395092842e-1 4.436812654710e-1 5.013732714593e-1 1.739072363781e-1 5.069696009020e-1 4.717948881423e-2 3.127150570386e-2 2.666527543144e-3 3.228912594216e-2 4.712513554685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993830038109e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800999843963e-1 5.174698845108e-1 4.381135686593e-1 7.533364595826e-1 4.517794473754e-1 5.060472487873e-1 1.800448134456e-1 5.034696972967e-1 4.600253144710e-2 3.282483501205e-2 3.113981676657e-3 3.302129886020e-2 4.850628705872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994831150402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813286799641e-1 5.178923423721e-1 4.420201117384e-1 7.536366356301e-1 4.536566851337e-1 5.026415529265e-1 1.766545542457e-1 5.032373093669e-1 4.578407185929e-2 3.301953362472e-2 2.991379716960e-3 3.307085547295e-2 4.889743835033e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994371652383e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799109624592e-1 5.177075236136e-1 4.490312953557e-1 7.552772076706e-1 4.441910459103e-1 5.056195495599e-1 1.765482062744e-1 5.018738573666e-1 4.813626854389e-2 3.364525619474e-2 2.672478938678e-3 3.328599712546e-2 4.647200336945e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994210477531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835872399824e-1 5.158607873335e-1 4.493751391217e-1 7.606273675695e-1 4.455360075363e-1 4.983218565293e-1 1.727508115641e-1 5.069471426663e-1 4.656894390455e-2 3.201749338085e-2 2.343495525990e-3 3.261908156869e-2 4.765511084780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995449384944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.820125372370e-1 5.168190174472e-1 4.445823037863e-1 7.597674947005e-1 4.492516299474e-1 5.070988454659e-1 1.723425504128e-1 5.026376514943e-1 4.750017370860e-2 3.232155339580e-2 1.878969683615e-3 3.209056275799e-2 4.714609490663e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994934957935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803737710738e-1 5.169683156849e-1 4.481646264209e-1 7.574146004079e-1 4.463124508721e-1 5.034029352932e-1 1.766924196308e-1 5.021249956950e-1 4.774804561158e-2 3.300263161409e-2 2.329698454168e-3 3.368281156494e-2 4.671765561173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018470189946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987288120570e-1 5.076093680491e-1 4.760470046651e-1 7.597228930529e-1 4.498648598605e-1 4.689122708456e-1 1.809425315800e-1 5.147273859019e-1 4.554725569859e-2 2.553654249785e-2 5.031028479906e-3 3.660159694749e-2 4.919864030961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997163795555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779517316945e-1 5.187276417151e-1 4.460435372676e-1 7.542077958062e-1 4.483437744862e-1 5.057915076660e-1 1.786606561581e-1 5.028868415728e-1 4.807356858897e-2 3.343068442317e-2 2.682568768495e-3 3.379449674216e-2 4.656899066628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995766094262e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813398404753e-1 5.167888447785e-1 4.496217364535e-1 7.591774794557e-1 4.435182444514e-1 5.028149685604e-1 1.750129716802e-1 5.035843533106e-1 4.805167335319e-2 3.383651245505e-2 2.334783203551e-3 3.306140766142e-2 4.662327842278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019737258574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988282842679e-1 5.071855759525e-1 4.488868144075e-1 7.625883106090e-1 4.812458928759e-1 5.036152534267e-1 1.807692019326e-1 4.751266222194e-1 4.758818091848e-2 3.367122927473e-2 5.361010685370e-3 2.778960823629e-2 4.708127376708e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992926869895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977343318639e-1 5.840700621861e-1 3.919809226232e-1 5.853167415712e-1 4.076548497510e-1 5.391622383576e-1 2.910381069740e-1 5.126713071423e-1 4.926898639249e-2 6.218717903198e-2 6.099418444443e-2 5.657002366944e-2 5.427793588701e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997157361527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763828899172e-1 5.189513474548e-1 4.496346293718e-1 7.577102893127e-1 4.432955678893e-1 4.995687401181e-1 1.800864104205e-1 5.054888950320e-1 4.751284419692e-2 3.383000029620e-2 2.466865694807e-3 3.514996201062e-2 4.707891981203e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008262984064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.885071952187e-1 5.136771473621e-1 4.667155956148e-1 7.583123182459e-1 4.414205652728e-1 4.744296109750e-1 1.808448941726e-1 5.226562275740e-1 4.602715851402e-2 2.589653443163e-2 5.164115469089e-3 3.527562617866e-2 4.933599503494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973744215722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.924427122106e-1 5.883333527650e-1 3.913093207198e-1 5.814370344248e-1 3.859512304081e-1 5.485896670810e-1 2.807860313957e-1 5.270748420523e-1 5.032906800652e-2 5.712196733385e-2 6.090697710489e-2 5.735506496945e-2 5.210694724958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036528959179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.144293825371e-1 4.986716351275e-1 4.721399086282e-1 7.737034714282e-1 4.719248100925e-1 4.730476354563e-1 1.775084863917e-1 4.949996439952e-1 4.635020308775e-2 2.707700636570e-2 8.462281346640e-3 2.953215000797e-2 4.868234471435e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020470702364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958691912700e-1 5.086326464443e-1 4.465362434302e-1 7.699709045058e-1 4.670998676762e-1 5.019931983002e-1 1.736689709049e-1 4.911346342588e-1 4.742386103186e-2 3.632254030996e-2 4.398237084398e-3 2.953021699159e-2 4.789019015557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006037672876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831412548823e-1 5.137902723558e-1 4.439216412629e-1 7.740841778083e-1 4.532165971577e-1 5.004400687816e-1 1.714249938537e-1 5.001153660512e-1 4.662466748894e-2 3.439425726021e-2 1.585817057998e-3 3.561837751881e-2 4.768018139674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000155185807e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793147807710e-1 5.166085133364e-1 4.478528202310e-1 7.535333623127e-1 4.539936361724e-1 4.985858292503e-1 1.820503230961e-1 5.002246397399e-1 4.663456495848e-2 3.513325763685e-2 2.724079887700e-3 3.592713519965e-2 4.757224321417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992942177611e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781804859988e-1 5.192056685956e-1 4.464213423260e-1 7.519822617557e-1 4.438822088191e-1 5.081194154299e-1 1.788298380038e-1 5.007717104601e-1 4.904990422535e-2 3.378470058153e-2 2.432959682965e-3 3.414168050121e-2 4.614000123065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985105224648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.903700657415e-1 5.865089310501e-1 3.866053483742e-1 5.850951285660e-1 3.970088728882e-1 5.463530794158e-1 2.914625613160e-1 5.192513438628e-1 4.987494066723e-2 6.199903296121e-2 6.129770096093e-2 5.489255297103e-2 5.438566587343e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980610878744e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946662430824e-1 5.853733882953e-1 3.941647172811e-1 5.844184592428e-1 3.895201747972e-1 5.438026624794e-1 2.881840187966e-1 5.208543850702e-1 5.072963378543e-2 5.788648790758e-2 6.203286086229e-2 5.686142719607e-2 5.211641994792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013955959938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930374756193e-1 5.107723955355e-1 4.747612469420e-1 7.580395887882e-1 4.465437492415e-1 4.675706234434e-1 1.834731901924e-1 5.186745299124e-1 4.589860633519e-2 2.539379975005e-2 5.796638399951e-3 3.521731793593e-2 4.877679784212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996812078773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801453537033e-1 5.174213721092e-1 4.477977703929e-1 7.560423945249e-1 4.477820858474e-1 5.032102874890e-1 1.777428724143e-1 5.028799574944e-1 4.778700281282e-2 3.311758221365e-2 2.454072394062e-3 3.371903882321e-2 4.671228855407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997364760708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788072362025e-1 5.188502818791e-1 4.413685015931e-1 7.565693592277e-1 4.442160485698e-1 5.081008410828e-1 1.763725913320e-1 5.090980023404e-1 4.719159134435e-2 3.295470264602e-2 2.009047556571e-3 3.340240913940e-2 4.842414779402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011625919042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923615164175e-1 5.105112418605e-1 4.430782457533e-1 7.537751101548e-1 4.755106029401e-1 5.106824963883e-1 1.847420969182e-1 4.799522763098e-1 4.763405939812e-2 3.325410795022e-2 5.776827752364e-3 2.751216210705e-2 4.683517509118e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994707970088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799880327587e-1 5.179024481702e-1 4.498335746575e-1 7.550685305983e-1 4.402833692677e-1 5.065997034265e-1 1.762001361417e-1 5.045077304446e-1 4.841765378710e-2 3.347400881020e-2 2.535675809659e-3 3.338805225118e-2 4.650905396432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994517161107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834476864693e-1 5.169676470208e-1 4.419960492677e-1 7.511156879075e-1 4.567609321642e-1 5.013918179093e-1 1.793016055066e-1 5.003707640585e-1 4.544544506279e-2 3.289101740349e-2 3.584594168147e-3 3.261020936911e-2 4.863370479949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975699860531e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943260715200e-1 5.869286047383e-1 4.299695648278e-1 5.493566350163e-1 3.855446575145e-1 4.972745073199e-1 2.949731020460e-1 5.603539141083e-1 5.010554773301e-2 4.360225639412e-2 7.212441321664e-2 6.439688545148e-2 4.674370064496e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017983125390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917048054588e-1 5.130872716182e-1 4.669273564100e-1 7.579256052072e-1 4.702828040787e-1 4.954728532241e-1 1.820971675846e-1 4.790514418020e-1 4.748440097801e-2 3.222812452329e-2 7.036091753739e-3 2.775998139002e-2 4.692522136135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998334205946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778993661805e-1 5.193352469348e-1 4.469902016837e-1 7.581872000557e-1 4.451558102995e-1 5.040818592358e-1 1.762770782029e-1 5.063279121363e-1 4.767367985312e-2 3.395072711331e-2 2.370192870159e-3 3.258867718288e-2 4.749625419683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002034935000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826350562899e-1 5.149040754118e-1 4.556850231370e-1 7.601144010963e-1 4.428568495205e-1 4.975460445311e-1 1.813111120620e-1 5.027339100515e-1 4.752848707152e-2 3.372768819178e-2 3.640433075608e-3 3.320232043704e-2 4.614953412418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995323815118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785041761928e-1 5.178288146319e-1 4.436577876798e-1 7.537633070865e-1 4.538042355870e-1 5.044202219711e-1 1.806035803168e-1 4.973752019799e-1 4.720256517156e-2 3.504246301347e-2 3.260040680196e-3 3.290146276147e-2 4.695995804520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020280597157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959293822055e-1 5.073098055693e-1 4.631705184726e-1 7.716888292625e-1 4.510040535713e-1 5.028261690895e-1 1.762845751335e-1 4.887744705584e-1 4.966267954209e-2 3.351023862220e-2 5.239005810221e-3 2.902130984756e-2 4.585955947277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002217487285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836168744161e-1 5.156893693360e-1 4.537591982284e-1 7.642844348648e-1 4.419215855853e-1 5.056781805919e-1 1.708457051191e-1 5.006820810994e-1 4.945177478147e-2 3.659773442790e-2 1.696242677447e-3 3.253336483442e-2 4.546094132318e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997392893973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770784270376e-1 5.189304671492e-1 4.507344005679e-1 7.553704090004e-1 4.483875136286e-1 4.972535425700e-1 1.784564909228e-1 5.059641120504e-1 4.652971100734e-2 3.467030847631e-2 3.234319713229e-3 3.307173352629e-2 4.771145832317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016572958081e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928242658936e-1 5.102099887612e-1 4.460913739108e-1 7.588894315206e-1 4.784277975312e-1 5.081950357787e-1 1.824942783920e-1 4.778384914225e-1 4.780196055620e-2 3.393262084776e-2 5.718597323400e-3 2.703253846518e-2 4.711657767775e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999317863247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816186185950e-1 5.169357298953e-1 4.457270964524e-1 7.642218491096e-1 4.505002159264e-1 5.008987646350e-1 1.730385912861e-1 5.028769665539e-1 4.672335696373e-2 3.343747102859e-2 1.818012648927e-3 3.348536560041e-2 4.803582455211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997881856806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838706881988e-1 5.148818335081e-1 4.439250027358e-1 7.648722026112e-1 4.524888712537e-1 5.018280375337e-1 1.724712087603e-1 5.014846947348e-1 4.659770688187e-2 3.287432468013e-2 2.326665288578e-3 3.293041805446e-2 4.733020256498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997869183817e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808748342291e-1 5.168895074003e-1 4.475106197634e-1 7.536784747419e-1 4.431682190775e-1 5.029148798211e-1 1.807148161434e-1 5.083033606921e-1 4.740486292516e-2 3.156604097119e-2 3.107999435543e-3 3.458866100120e-2 4.714690761545e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988538362682e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940595641471e-1 5.852354830741e-1 3.958524230550e-1 5.942206103286e-1 3.851725699828e-1 5.412218429671e-1 2.876651678499e-1 5.224122535674e-1 5.129055051526e-2 5.933072638975e-2 5.821209918452e-2 5.973254026523e-2 5.413253135538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974852146390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.939578416185e-1 5.864717160114e-1 3.798310166509e-1 5.801532697919e-1 3.995164892302e-1 5.514254975600e-1 2.838580710991e-1 5.227675332917e-1 4.861230822604e-2 6.072057588772e-2 6.362097784398e-2 5.121504629672e-2 5.270180288172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014039556819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.916303796503e-1 5.104909269774e-1 4.617945656082e-1 7.674762194412e-1 4.485134155010e-1 4.800814205638e-1 1.762363832914e-1 5.169019333509e-1 4.637602314852e-2 2.641158781823e-2 4.173056434414e-3 3.446759078990e-2 4.948605424416e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996440757041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768344651353e-1 5.190051776570e-1 4.519541697249e-1 7.521314720038e-1 4.421739471393e-1 4.985210533194e-1 1.808534280762e-1 5.082758008443e-1 4.739133345514e-2 3.474960270724e-2 2.931154258613e-3 3.463735080722e-2 4.698180191291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022274591985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998234601323e-1 5.064762970412e-1 4.651796895825e-1 7.648200905112e-1 4.572119802933e-1 4.771464409244e-1 1.772691185173e-1 5.108466860678e-1 4.615543367344e-2 2.635024041799e-2 4.077834900297e-3 3.704221081401e-2 4.987510910914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016530338303e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967011229047e-1 5.085601674099e-1 4.436851759112e-1 7.647180456475e-1 4.697707668988e-1 5.100422142199e-1 1.769732596496e-1 4.837657436397e-1 4.879077614142e-2 3.351429746379e-2 3.771195205449e-3 2.916454161164e-2 4.707303159898e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997247158721e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793358744389e-1 5.174362151002e-1 4.501739389963e-1 7.617342550544e-1 4.406222932556e-1 5.043842801651e-1 1.762198672165e-1 5.036497335733e-1 4.843053698930e-2 3.423655847313e-2 2.223553511612e-3 3.278072645125e-2 4.601932549499e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997705348022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784738145574e-1 5.181918907763e-1 4.422905731889e-1 7.632253524524e-1 4.483804038911e-1 5.036997254182e-1 1.722122021267e-1 5.072487065223e-1 4.685202424679e-2 3.470195000015e-2 1.690594804584e-3 3.265132476498e-2 4.808678527232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983152117635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.858884252136e-1 5.876256506926e-1 3.964117882635e-1 5.855786290023e-1 3.849809295103e-1 5.387884984154e-1 2.966394460112e-1 5.225038227310e-1 5.137377562271e-2 6.027448857629e-2 5.985628326902e-2 5.921269033046e-2 5.401768999666e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014110667027e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959460421818e-1 5.082964481914e-1 4.521044039233e-1 7.532761184743e-1 4.679876723202e-1 5.019263606756e-1 1.851826785777e-1 4.866636774546e-1 4.752060162378e-2 3.290578177938e-2 5.465302758365e-3 2.934176285991e-2 4.749381620671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992744067805e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774559787382e-1 5.194228213155e-1 4.447184104543e-1 7.545490368812e-1 4.448167458436e-1 5.062888350650e-1 1.779302491019e-1 5.045261666604e-1 4.796267230773e-2 3.321430772044e-2 2.545651707125e-3 3.263133805678e-2 4.668185395252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993291726001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763562595847e-1 5.191007632920e-1 4.495105298280e-1 7.532821964743e-1 4.361231121845e-1 5.027120345619e-1 1.806921449432e-1 5.120570769448e-1 4.794099660915e-2 3.261213552849e-2 2.677890842318e-3 3.333631398394e-2 4.689027122357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017561595325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.969558243256e-1 5.076872191275e-1 4.456578366174e-1 7.561288036684e-1 4.784997331411e-1 5.075548144905e-1 1.856735128008e-1 4.779776879141e-1 4.742936723000e-2 3.358916811913e-2 6.413567381573e-3 2.693621715151e-2 4.705784335756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976338249277e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.875121477056e-1 5.882033101830e-1 3.822024157652e-1 5.723781087609e-1 4.024258421423e-1 5.498236592512e-1 2.944247844368e-1 5.196686545369e-1 4.890781308006e-2 6.095667775280e-2 6.524112251982e-2 5.256850917176e-2 5.202520397076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014838656174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922672287037e-1 5.108816079257e-1 4.641945401224e-1 7.589450910246e-1 4.472545757427e-1 4.813755546397e-1 1.798023055405e-1 5.180228832686e-1 4.636121748659e-2 2.634078184174e-2 4.984872690106e-3 3.549647217872e-2 4.891152500931e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997001000636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795111530053e-1 5.182944859095e-1 4.426445867333e-1 7.559054470387e-1 4.424206211106e-1 5.070041337829e-1 1.793874119181e-1 5.055174002728e-1 4.815460088547e-2 3.312399997923e-2 3.000859740255e-3 3.486476535340e-2 4.717153490616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994083820729e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788016219579e-1 5.184659348889e-1 4.437266531552e-1 7.588020150238e-1 4.487750951149e-1 5.073019467353e-1 1.732966425346e-1 5.035297286607e-1 4.740583746078e-2 3.233925052180e-2 2.029243893177e-3 3.242960136482e-2 4.718024941689e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999891071186e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814373188104e-1 5.167432491788e-1 4.500324646503e-1 7.551326969835e-1 4.477209684616e-1 4.992435822563e-1 1.806885334917e-1 5.052573442726e-1 4.663822309346e-2 3.230280735644e-2 3.329578547612e-3 3.357716507215e-2 4.778713901113e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999093157846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823422594952e-1 5.158154284837e-1 4.541350959117e-1 7.543146032459e-1 4.442040599670e-1 4.949521079496e-1 1.809177133644e-1 5.069516565944e-1 4.714282254165e-2 3.208419216271e-2 3.962929197806e-3 3.519826293143e-2 4.707202600035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017596394654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.991018337542e-1 5.059456187969e-1 4.886796786619e-1 7.438487862411e-1 4.505891627310e-1 4.552702455088e-1 1.965483470204e-1 5.162735194842e-1 4.476913864418e-2 2.437396243702e-2 8.328083749901e-3 3.613320946215e-2 4.773480816242e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992158602048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797101750455e-1 5.182000886101e-1 4.406675762009e-1 7.508955894888e-1 4.490021688422e-1 5.034191773218e-1 1.786260226050e-1 5.067186428327e-1 4.591554720563e-2 3.269167408961e-2 2.645976442275e-3 3.452833888779e-2 4.913762447577e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995238159432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813217566988e-1 5.172089314583e-1 4.499841200068e-1 7.600505876931e-1 4.430409083234e-1 5.023714415288e-1 1.727642897538e-1 5.067666476768e-1 4.757467516061e-2 3.175909710251e-2 2.297655757352e-3 3.309530597918e-2 4.700274229288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997646161857e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836470209092e-1 5.148469808366e-1 4.550259711577e-1 7.551074655100e-1 4.478777321638e-1 4.960565500077e-1 1.809217023983e-1 5.009008533962e-1 4.736085580646e-2 3.127895124559e-2 4.175650875369e-3 3.427853692664e-2 4.616789062355e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996973803713e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833976771972e-1 5.156845511053e-1 4.490768724716e-1 7.541896816547e-1 4.482231019421e-1 4.986965607293e-1 1.806768516997e-1 5.050842384161e-1 4.667246380534e-2 3.067727676704e-2 4.194590855283e-3 3.326971050483e-2 4.713022656490e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001476068042e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220938750593e0 3.971281409700e-1 1.182000610513e0 1.139451477689e0 1.872582793451e0 1.376355264076e-1 7.479769889348e-2 -7.075412228312e-2 5.357594173983e-3 1.664789682334e-2 1.248424722945e-2 9.556905235507e-3 3.648548344687e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993288602789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.216263760691e0 3.994678577658e-1 1.697931441595e0 1.129126500983e0 1.352720108138e0 -1.528680190902e-2 7.485862384162e-2 9.068973988351e-2 4.049452222993e-3 1.119306378419e-2 1.265158167791e-2 1.477891048849e-2 4.844363626801e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985387768035e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204991271830e0 4.066204936214e-1 1.700532954749e0 1.126156225635e0 1.344320722655e0 -1.411032518266e-2 7.545141140980e-2 9.389852673451e-2 3.866072505053e-3 1.137904686770e-2 1.272727922716e-2 1.498870992392e-2 4.565378059536e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992631558202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206337452665e0 4.053414553760e-1 1.163087833340e0 1.140289565486e0 1.874952439574e0 1.455756519971e-1 7.747492094519e-2 -6.855412634476e-2 5.095037306063e-3 1.734348407395e-2 1.249473394347e-2 9.812658848015e-3 3.380450991957e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996579250176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228726695190e0 3.931917614143e-1 1.696451453163e0 1.135013169573e0 1.350737600996e0 -1.549376401610e-2 7.492864001222e-2 8.619159523852e-2 3.909402984321e-3 1.108635924447e-2 1.245447825728e-2 1.469552018780e-2 4.686337931001e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988556068954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208049744056e0 4.040129458738e-1 1.691585442188e0 1.129174333194e0 1.349532201915e0 -1.147874579782e-2 7.563491021019e-2 9.422353104141e-2 4.148470311280e-3 1.125267413456e-2 1.281991126679e-2 1.480705452933e-2 4.793596031628e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997228367273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230307403324e0 3.925829819589e-1 1.171350357816e0 1.144989164660e0 1.866947462929e0 1.390012545785e-1 7.313006977732e-2 -6.787852296109e-2 5.102525434802e-3 1.611617596111e-2 1.270075019235e-2 9.023980596469e-3 3.854763005290e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992908392980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217157018283e0 4.012167229150e-1 1.660579292593e0 1.125121986441e0 1.392622461075e0 -5.416698903293e-3 7.632092368077e-2 7.743167231656e-2 3.768073002973e-3 1.143761845087e-2 1.250812838412e-2 1.537416000940e-2 4.787034730891e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952240709621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160990567156e0 4.305094235819e-1 1.124700558000e0 1.112632986097e0 1.841962866055e0 1.885478786448e-1 8.736564980164e-2 -4.599747498568e-2 5.353610404830e-3 1.737569222702e-2 1.506376889294e-2 9.550781239426e-3 4.184402505506e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982244116943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200462384479e0 4.097647662650e-1 1.663830458475e0 1.130663499876e0 1.361345998122e0 -2.756729878702e-3 7.933342261991e-2 9.086499899980e-2 4.109517249368e-3 1.143481561745e-2 1.258102015690e-2 1.553444493105e-2 5.075520029711e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981319753371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205590378795e0 4.071860890243e-1 1.676213468663e0 1.121760042215e0 1.367810124730e0 -7.075854410848e-3 7.628341721221e-2 8.613530933851e-2 3.861368195328e-3 1.137458204682e-2 1.257247484758e-2 1.504688543292e-2 4.561467280929e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981122680600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.200448639701e0 4.089553923816e-1 1.705091327389e0 1.115507579628e0 1.333872321758e0 -1.178497462875e-2 7.855417664791e-2 1.019340644714e-1 4.177809144734e-3 1.124354324160e-2 1.313686703919e-2 1.503748137136e-2 4.948452455300e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.970362303064e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.187735162877e0 4.171237191490e-1 1.671522500269e0 1.119189627021e0 1.348203922775e0 -2.671696905305e-3 7.918779193122e-2 1.015164193938e-1 4.069980457144e-3 1.161579350556e-2 1.306369273375e-2 1.512732439726e-2 4.678065460561e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966407011633e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177493010644e0 4.220986258635e-1 1.675581899279e0 1.115342371525e0 1.339407380705e0 -4.502079532073e-4 8.005191137339e-2 1.078519580367e-1 4.051441030937e-3 1.152798050858e-2 1.360486807093e-2 1.512221961223e-2 4.723552937445e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001946243148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232944020756e0 3.912022867902e-1 1.692496755275e0 1.149736392625e0 1.356118712542e0 -1.686746936543e-2 7.043146034132e-2 7.965763286294e-2 3.890116842020e-3 1.097986924498e-2 1.218406845091e-2 1.441838904377e-2 4.754007738561e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975146667209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.193711468126e0 4.123342560507e-1 1.147375158298e0 1.127967097965e0 1.852167449106e0 1.642950001171e-1 8.140163341026e-2 -5.360922868933e-2 5.321561958241e-3 1.698532611477e-2 1.375355857097e-2 9.268632932159e-3 4.174753249348e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982716870076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206358335710e0 4.055737054229e-1 1.167001254011e0 1.130023087273e0 1.852131692116e0 1.554414903057e-1 7.705486141353e-2 -5.937951011296e-2 5.335064020732e-3 1.653237438108e-2 1.335406792985e-2 9.233778279584e-3 4.056669326190e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964217020963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172729586400e0 4.243520628873e-1 1.668300182508e0 1.127410497662e0 1.327966437802e0 2.949617615415e-3 8.065577411720e-2 1.103570185651e-1 4.226236768991e-3 1.162377218087e-2 1.368522647134e-2 1.513998770528e-2 4.820620279706e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.754387909762e-3" y3="-8.737023148690e-3" z3="-3.511912025252e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191918883985e0" y3="6.995139000991e-1" z3="-1.500153955461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155551748774e0" y3="2.147674487021e0" z3="-4.028746968662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.431434873456e-2" y3="2.896193857726e0" z3="-7.639348253769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514875399845e0" y3="8.159717867119e-4" z3="3.029836204641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268310414964e0" y3="6.794281564280e-1" z3="-2.768488381382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277088710673e0" y3="2.199516771557e0" z3="-2.275332843145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516192383238e0" y3="2.874337767378e0" z3="8.369365704978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951597617147e0" y3="2.445301595526e-2" z3="9.698991738334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710365837039e0" y3="7.251671830153e-1" z3="-6.165417925862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688395487766e0" y3="2.148809363115e0" z3="-7.105736474308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913722434365e0" y3="2.899577708240e0" z3="-2.431395493945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377189443164e0" y3="-6.735161940374e-3" z3="-2.137042619829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183250717783e0" y3="6.965362463089e-1" z3="-1.387725409819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219239935533e0" y3="2.150709823867e0" z3="-3.675157194422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403918073470e0" y3="2.879857541230e0" z3="5.715145784049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880627220044e0" y3="-7.706857307543e-3" z3="1.714309070010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651771675259e0" y3="6.877283264332e-1" z3="-1.844610227926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662977887574e0" y3="2.194712307207e0" z3="-5.730114463664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867639125245e0" y3="2.860481901295e0" z3="3.957292368548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230743134321e1" y3="1.749964710044e-3" z3="2.516275505005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106835791160e1" y3="7.098467033332e-1" z3="2.562801685925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106866483051e1" y3="2.147948570989e0" z3="3.606977995765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227909298766e1" y3="2.869156936856e0" z3="3.638827193185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471873693149e1" y3="2.305573740486e-2" z3="-7.802705192159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351727128602e1" y3="7.022749661134e-1" z3="8.361403984043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346901181900e1" y3="2.155994513468e0" z3="-1.006393363959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474256801553e1" y3="2.910561095501e0" z3="-1.911474713309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723959878781e1" y3="-2.301506981157e-2" z3="-4.027854494995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593371413711e1" y3="7.446138355684e-1" z3="-4.584065294692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599256472170e1" y3="2.175415272848e0" z3="-2.024247305620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719241213723e1" y3="2.842358524994e0" z3="-1.179304420660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969167078116e1" y3="2.974870535621e-2" z3="-4.959087823644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846548002078e1" y3="7.444911028792e-1" z3="-2.080068672064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842500082791e1" y3="2.122097904498e0" z3="-2.065306486919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965918821200e1" y3="2.888760731699e0" z3="-3.323796117855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602175559976e-2" y3="4.245153180253e0" z3="2.856000839103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233640701314e0" y3="4.956923592136e0" z3="3.384524833979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227197602870e0" y3="6.381456712886e0" z3="5.311104515013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.106608886408e-3" y3="7.093887581222e0" z3="5.678453739056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495257519652e0" y3="4.273989783530e0" z3="3.254105366678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255356476601e0" y3="4.977993766667e0" z3="4.255656502929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244629317857e0" y3="6.375627089797e0" z3="5.243238514768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477077546447e0" y3="7.111755368253e0" z3="4.008344776994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936398690435e0" y3="4.285218120375e0" z3="1.972139049814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719392298586e0" y3="4.976837477718e0" z3="3.706684714339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729806232379e0" y3="6.400567618321e0" z3="3.416303295068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927936731494e0" y3="7.070271196775e0" z3="1.017292495322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387776595499e0" y3="4.240725649201e0" z3="2.988500840995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149962947716e0" y3="4.961422355524e0" z3="2.792132252021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164051525362e0" y3="6.382976891155e0" z3="2.107574673843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389346202530e0" y3="7.050977762569e0" z3="1.162804398623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846737895103e0" y3="4.260594964362e0" z3="5.714072898916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613155919905e0" y3="4.958973566968e0" z3="4.827428122599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609903416141e0" y3="6.365392967988e0" z3="3.487131221787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849399682408e0" y3="7.056574715413e0" z3="2.884951850503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880201948e1" y3="4.261986185450e0" z3="5.109516785211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107625629928e1" y3="4.975148801975e0" z3="6.302343155785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105812042418e1" y3="6.395840302555e0" z3="5.013506384384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230621881310e1" y3="7.120152177436e0" z3="4.157575213581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475462426857e1" y3="4.310311279464e0" z3="2.104060847613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354620141002e1" y3="4.987249934567e0" z3="4.364788482358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354343446872e1" y3="6.398978371792e0" z3="4.952408902363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477347743301e1" y3="7.099989797210e0" z3="3.961102141084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722096938672e1" y3="4.272985149388e0" z3="4.516903258530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598647879628e1" y3="4.991657270710e0" z3="1.814470116300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597866982196e1" y3="6.389947542950e0" z3="2.699471851766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719175375919e1" y3="7.134882438901e0" z3="-9.669842531613e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967909959492e1" y3="4.274998981228e0" z3="1.190468090668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843721803320e1" y3="4.939513107991e0" z3="1.496002970918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848734220383e1" y3="6.388564785381e0" z3="2.257192975090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969062589481e1" y3="7.108377331913e0" z3="4.049473922039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.401408811378e-2" y3="8.493738288172e0" z3="4.203912851268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222833464904e0" y3="9.225094789597e0" z3="4.069118688547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225472296372e0" y3="1.065909051091e1" z3="2.823162695059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.155227346097e-2" y3="1.138039698673e1" z3="6.263827914114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455117701702e0" y3="8.477360650609e0" z3="2.011540933977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199665585718e0" y3="9.168345378257e0" z3="1.590923916678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213960107542e0" y3="1.064056860612e1" z3="-2.189986209413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489667443505e0" y3="1.135980847955e1" z3="-5.353130579674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898285260739e0" y3="8.450616727004e0" z3="-3.711493850736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629507592687e0" y3="9.200675948475e0" z3="-2.732602864046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685254933325e0" y3="1.065490870028e1" z3="-8.251468209900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915361460448e0" y3="1.133962148781e1" z3="3.437785137104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416336075370e0" y3="8.464216104230e0" z3="-2.531452954857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158025974277e0" y3="9.222336576255e0" z3="-4.378113337526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153358813374e0" y3="1.064851802217e1" z3="-8.509703170328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362923810000e0" y3="1.131908581847e1" z3="8.208975169380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839764806854e0" y3="8.448142899240e0" z3="-1.649984285782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622249832945e0" y3="9.221630256739e0" z3="7.628021984731e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613836217119e0" y3="1.059484875697e1" z3="5.071998683785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857718809179e0" y3="1.131533566533e1" z3="8.168023761751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232605528301e1" y3="8.455126634113e0" z3="6.067728291636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111808262301e1" y3="9.188897626917e0" z3="-3.053298322531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108554581098e1" y3="1.064473914597e1" z3="-7.694389550648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228763843372e1" y3="1.134875923583e1" z3="6.908429120177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479852082662e1" y3="8.501364578382e0" z3="1.627340871525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356668275398e1" y3="9.128952676169e0" z3="-2.176759332105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354850139592e1" y3="1.068497275451e1" z3="-2.907599528450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478048577345e1" y3="1.138166920777e1" z3="2.333493306635e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721738056483e1" y3="8.561730254194e0" z3="2.635141930073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598990240620e1" y3="9.242398272329e0" z3="1.632220300276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599334519784e1" y3="1.066962890086e1" z3="7.640873754809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722917439197e1" y3="1.134525449387e1" z3="1.776162797369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966532992899e1" y3="8.515590059219e0" z3="4.331050743277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842962718892e1" y3="9.235434051581e0" z3="3.715493931161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843099746634e1" y3="1.066129073630e1" z3="3.561518704838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967589518372e1" y3="1.136840257732e1" z3="3.352476352803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.102374150825e-3" y3="1.276225040360e1" z3="-4.022305633693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203400844848e0" y3="1.350389807140e1" z3="1.833085211240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227763513074e0" y3="1.491289607746e1" z3="1.264049888540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.378083535982e-2" y3="1.565226534617e1" z3="-2.496139616044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493783156672e0" y3="1.275542301025e1" z3="1.350840897785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250702209198e0" y3="1.345721396792e1" z3="-2.893883403244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269989409050e0" y3="1.493698984125e1" z3="-3.149352202603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486945533945e0" y3="1.563646486062e1" z3="1.072146594890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914014094079e0" y3="1.275330060020e1" z3="1.986927200670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691736369277e0" y3="1.346928484838e1" z3="1.482179766873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682682910721e0" y3="1.490729505873e1" z3="2.109478193848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913190275478e0" y3="1.560634816651e1" z3="3.099014330807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372868948537e0" y3="1.274030697197e1" z3="2.466938748054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148884553607e0" y3="1.345702623166e1" z3="2.860559176634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151149202833e0" y3="1.487704874843e1" z3="3.082236015540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379855206320e0" y3="1.555398658554e1" z3="2.298310147947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848166855762e0" y3="1.272593562411e1" z3="1.752060695372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600597175090e0" y3="1.344417586890e1" z3="2.373844739121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583915724691e0" y3="1.485043452215e1" z3="1.954475287721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809801852125e0" y3="1.558947746278e1" z3="-1.370810715014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229587056217e1" y3="1.274224674499e1" z3="2.129007375658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106671738756e1" y3="1.341743738368e1" z3="1.871702627222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109267739643e1" y3="1.484269469189e1" z3="-9.975727087301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233321722880e1" y3="1.557304020016e1" z3="7.354419513495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473290402380e1" y3="1.278161574676e1" z3="1.494958683086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352949427278e1" y3="1.347046210956e1" z3="2.313820431041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352440880635e1" y3="1.490656902486e1" z3="2.217693580844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477190520384e1" y3="1.563987530926e1" z3="2.930391625759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726175162136e1" y3="1.278446572855e1" z3="-4.075041003571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597193105951e1" y3="1.353291475922e1" z3="-2.675091427623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599617668448e1" y3="1.495095484086e1" z3="3.103482043443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721748511049e1" y3="1.563302268661e1" z3="3.945761234844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968538486289e1" y3="1.279260908987e1" z3="3.105399348105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848059616034e1" y3="1.351406331365e1" z3="2.823353144207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846184745026e1" y3="1.491141459412e1" z3="3.621084036640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969027717551e1" y3="1.562279717403e1" z3="3.307597452445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.614334665458e-3" y3="1.711126245779e1" z3="-1.878178627162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235449318155e0" y3="1.778422891260e1" z3="3.630259022082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222733681063e0" y3="1.919630036397e1" z3="3.379889300778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.671250003846e-2" y3="1.988757380490e1" z3="2.424392202182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472236159617e0" y3="1.703648872251e1" z3="2.896252522701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265617709888e0" y3="1.778255009741e1" z3="2.406416346395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260807722101e0" y3="1.916807164900e1" z3="2.975645477719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502662352002e0" y3="1.987901523857e1" z3="2.715248518456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900556601201e0" y3="1.701123272422e1" z3="3.181386303626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704463498062e0" y3="1.774008013165e1" z3="3.905872237933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716500687691e0" y3="1.916931666670e1" z3="3.273139575558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942783201323e0" y3="1.988743848072e1" z3="2.028945461648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400780701399e0" y3="1.698905918895e1" z3="-6.933088243905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119836291379e0" y3="1.773882920516e1" z3="-7.490946074186e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159293694085e0" y3="1.918500005431e1" z3="1.826666527798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380173627104e0" y3="1.986158038019e1" z3="1.358780250279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846534824686e0" y3="1.704125116180e1" z3="9.388165625734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638428704406e0" y3="1.774233760807e1" z3="1.368789774416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627048827769e0" y3="1.914113341162e1" z3="1.736377182822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857767343870e0" y3="1.984330077639e1" z3="2.259600466382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229542626471e1" y3="1.700197827655e1" z3="-2.052126564326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105695178469e1" y3="1.773028571401e1" z3="7.018372671339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108071981842e1" y3="1.913221883557e1" z3="1.987190535151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231440380110e1" y3="1.985798492440e1" z3="1.925606120793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479218067192e1" y3="1.703690410309e1" z3="2.232337213525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357812687508e1" y3="1.775226677145e1" z3="-1.409060907072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354389234711e1" y3="1.919009667586e1" z3="8.812504959273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475501293991e1" y3="1.988519709743e1" z3="2.529062777593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722275262393e1" y3="1.705170333452e1" z3="4.256555143517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599885582017e1" y3="1.775416757062e1" z3="2.995306444957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600339816895e1" y3="1.916797040413e1" z3="9.036880047907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721419450195e1" y3="1.984638472974e1" z3="1.993729457581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968338440031e1" y3="1.706224980746e1" z3="4.042680350910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844890734157e1" y3="1.776940618999e1" z3="4.256535023224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844138904958e1" y3="1.917618218097e1" z3="2.548535361761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966819908869e1" y3="1.989922295814e1" z3="2.023877292506e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.360042224746e-1" y3="1.654922290125e1" z3="-1.381025493046e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.693803650832e0" y3="1.732963125039e1" z3="-1.293298107844e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299187932681e1" y3="1.737671110729e1" z3="-1.431728757502e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.345738797892e0" y3="1.418629502197e1" z3="-1.556274318548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042734906131e1" y3="1.517108213865e1" z3="-1.384768044046e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664539070035e1" y3="1.322402694719e1" z3="-1.287668221541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.130876231964e0" y3="9.750962596147e0" z3="-1.358776302445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901723930661e0" y3="8.803663543682e0" z3="-1.606028727228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356648491344e1" y3="9.860449330288e0" z3="-1.467151494969e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104002639955e0" y3="8.693337219421e0" z3="-1.561248841131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044901687184e1" y3="8.678805554683e0" z3="-1.488391996198e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789283827277e1" y3="6.806892912855e0" z3="-1.243487397988e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.778935815601e0" y3="2.648949562621e0" z3="-1.610067295245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.548712957663e0" y3="2.659731034814e0" z3="-1.539065793698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393807911941e1" y3="2.625454041283e0" z3="-1.402048326873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279865846614e0" y3="1.462410485896e0" z3="-1.491150625720e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777968306676e0" y3="1.517215808307e0" z3="-1.361739235370e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657077542144e1" y3="2.552659673179e-1" z3="-1.661909083752e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0088,-.0087,-.0035;-1.1919,.6995,-.15;-1.1556,2.1477,-.4029;.0343,2.8962,-.0076;2.5149,.0008,.0303;1.2683,.6794,-.2768;1.2771,2.1995,-.2275;2.5162,2.8743,.0837;4.9516,.0245,.0097;3.7104,.7252,-.0617;3.6884,2.1488,-.0711;4.9137,2.8996,-.2431;7.3772,-.0067,-.0214;6.1833,.6965,-.1388;6.2192,2.1507,-.3675;7.4039,2.8799,.0572;9.8806,-.0077,.1714;8.6518,.6877,-.1845;8.663,2.1947,-.0573;9.8676,2.8605,.3957;12.3074,.0017,.2516;11.0684,.7098,.2563;11.0687,2.1479,.3607;12.2791,2.8692,.3639;14.7187,.0231,-.078;13.5173,.7023,.0836;13.469,2.156,-.1006;14.7426,2.9106,-.1911;17.2396,-.023,-.4028;15.9337,.7446,-.4584;15.9926,2.1754,-.2024;17.1924,2.8424,-.1179;19.6917,.0297,-.0496;18.4655,.7445,-.208;18.425,2.1221,-.2065;19.6592,2.8888,-.3324;.016,4.2452,.2856;-1.2336,4.9569,.3385;-1.2272,6.3815,.5311;.0021,7.0939,.5678;2.4953,4.274,.3254;1.2554,4.978,.4256;1.2446,6.3756,.5243;2.4771,7.1118,.4008;4.9364,4.2852,.1972;3.7194,4.9768,.3707;3.7298,6.4006,.3416;4.9279,7.0703,.1017;7.3878,4.2407,.2989;6.15,4.9614,.2792;6.1641,6.383,.2108;7.3893,7.051,.1163;9.8467,4.2606,.5714;8.6132,4.959,.4827;8.6099,6.3654,.3487;9.8494,7.0566,.2885;12.2988,4.262,.511;11.0763,4.9751,.6302;11.0581,6.3958,.5014;12.3062,7.1202,.4158;14.7546,4.3103,.2104;13.5462,4.9872,.4365;13.5434,6.399,.4952;14.7735,7.1,.3961;17.221,4.273,.0452;15.9865,4.9917,.1814;15.9787,6.3899,.2699;17.1918,7.1349,-.0097;19.6791,4.275,.119;18.4372,4.9395,.1496;18.4873,6.3886,.0226;19.6906,7.1084,.4049;-.024,8.4937,.4204;-1.2228,9.2251,.4069;-1.2255,10.6591,.2823;-.0216,11.3804,.0626;2.4551,8.4774,.2012;1.1997,9.1683,.0159;1.214,10.6406,-.219;2.4897,11.3598,-.0535;4.8983,8.4506,-.3711;3.6295,9.2007,-.2733;3.6853,10.6549,-.0825;4.9154,11.3396,.0344;7.4163,8.4642,-.2531;6.158,9.2223,-.4378;6.1534,10.6485,-.0851;7.3629,11.3191,.0821;9.8398,8.4481,-.165;8.6222,9.2216,.0008;8.6138,10.5948,.0507;9.8577,11.3153,.0817;12.3261,8.4551,.0607;11.1181,9.1889,-.3053;11.0855,10.6447,-.0769;12.2876,11.3488,.0069;14.7985,8.5014,.1627;13.5667,9.129,-.2177;13.5485,10.685,-.2908;14.7805,11.3817,.0002;17.2174,8.5617,.2635;15.9899,9.2424,.1632;15.9933,10.6696,.0764;17.2292,11.3453,.1776;19.6653,8.5156,.4331;18.4296,9.2354,.3715;18.431,10.6613,.3562;19.6759,11.3684,.3352;-.0091,12.7623,-.004;-1.2034,13.5039,.1833;-1.2278,14.9129,.1264;-.0238,15.6523,-.2496;2.4938,12.7554,.0135;1.2507,13.4572,-.2894;1.27,14.937,-.3149;2.4869,15.6365,.1072;4.914,12.7533,.1987;3.6917,13.4693,.1482;3.6827,14.9073,.2109;4.9132,15.6063,.3099;7.3729,12.7403,.2467;6.1489,13.457,.2861;6.1511,14.877,.3082;7.3799,15.554,.2298;9.8482,12.7259,.1752;8.6006,13.4442,.2374;8.5839,14.8504,.1954;9.8098,15.5895,-.1371;12.2959,12.7422,.2129;11.0667,13.4174,.1872;11.0927,14.8427,-.0998;12.3332,15.573,.0735;14.7329,12.7816,.1495;13.5295,13.4705,.2314;13.5244,14.9066,.2218;14.7719,15.6399,.293;17.2618,12.7845,-.0408;15.9719,13.5329,-.0268;15.9962,14.951,.3103;17.2175,15.633,.3946;19.6854,12.7926,.3105;18.4806,13.5141,.2823;18.4618,14.9114,.3621;19.6903,15.6228,.3308;-.0016,17.1113,-.0188;-1.2354,17.7842,.363;-1.2227,19.1963,.338;.0167,19.8876,.2424;2.4722,17.0365,.2896;1.2656,17.7826,.2406;1.2608,19.1681,.2976;2.5027,19.879,.2715;4.9006,17.0112,.3181;3.7045,17.7401,.3906;3.7165,19.1693,.3273;4.9428,19.8874,.2029;7.4008,16.9891,-.0693;6.1198,17.7388,-.0007;6.1593,19.185,.1827;7.3802,19.8616,.1359;9.8465,17.0413,.0939;8.6384,17.7423,.1369;8.627,19.1411,.1736;9.8578,19.8433,.226;12.2954,17.002,-.2052;11.057,17.7303,.0702;11.0807,19.1322,.1987;12.3144,19.858,.1926;14.7922,17.0369,.2232;13.5781,17.7523,-.1409;13.5439,19.1901,.0881;14.755,19.8852,.0253;17.2228,17.0517,.4257;15.9989,17.7542,.2995;16.0034,19.168,.0904;17.2142,19.8464,.0199;19.6834,17.0622,.4043;18.4489,17.7694,.4257;18.4414,19.1762,.2549;19.6682,19.8992,.2024;-.136,16.5492,-1.381;6.6938,17.3296,-1.2933;12.9919,17.3767,-1.4317;1.3457,14.1863,-1.5563;10.4273,15.1711,-1.3848;16.6454,13.224,-1.2877;1.1309,9.751,-1.3588;6.9017,8.8037,-1.606;13.5665,9.8604,-1.4672;4.104,8.6933,-1.5612;10.449,8.6788,-1.4884;17.8928,6.8069,-1.2435;-1.7789,2.6489,-1.6101;5.5487,2.6597,-1.5391;13.9381,2.6255,-1.402;1.2799,1.4624,-1.4912;8.778,1.5172,-1.3617;16.5708,.2553,-1.6619;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="196">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.754387909762e-3" y3="-8.737023148690e-3" z3="-3.511912025252e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191918883985e0" y3="6.995139000991e-1" z3="-1.500153955461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155551748774e0" y3="2.147674487021e0" z3="-4.028746968662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.431434873456e-2" y3="2.896193857726e0" z3="-7.639348253769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514875399845e0" y3="8.159717867119e-4" z3="3.029836204641e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268310414964e0" y3="6.794281564280e-1" z3="-2.768488381382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277088710673e0" y3="2.199516771557e0" z3="-2.275332843145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516192383238e0" y3="2.874337767378e0" z3="8.369365704978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951597617147e0" y3="2.445301595526e-2" z3="9.698991738334e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710365837039e0" y3="7.251671830153e-1" z3="-6.165417925862e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688395487766e0" y3="2.148809363115e0" z3="-7.105736474308e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913722434365e0" y3="2.899577708240e0" z3="-2.431395493945e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377189443164e0" y3="-6.735161940374e-3" z3="-2.137042619829e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183250717783e0" y3="6.965362463089e-1" z3="-1.387725409819e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219239935533e0" y3="2.150709823867e0" z3="-3.675157194422e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403918073470e0" y3="2.879857541230e0" z3="5.715145784049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880627220044e0" y3="-7.706857307543e-3" z3="1.714309070010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651771675259e0" y3="6.877283264332e-1" z3="-1.844610227926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662977887574e0" y3="2.194712307207e0" z3="-5.730114463664e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867639125245e0" y3="2.860481901295e0" z3="3.957292368548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230743134321e1" y3="1.749964710044e-3" z3="2.516275505005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106835791160e1" y3="7.098467033332e-1" z3="2.562801685925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106866483051e1" y3="2.147948570989e0" z3="3.606977995765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227909298766e1" y3="2.869156936856e0" z3="3.638827193185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471873693149e1" y3="2.305573740486e-2" z3="-7.802705192159e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351727128602e1" y3="7.022749661134e-1" z3="8.361403984043e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346901181900e1" y3="2.155994513468e0" z3="-1.006393363959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474256801553e1" y3="2.910561095501e0" z3="-1.911474713309e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723959878781e1" y3="-2.301506981157e-2" z3="-4.027854494995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593371413711e1" y3="7.446138355684e-1" z3="-4.584065294692e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599256472170e1" y3="2.175415272848e0" z3="-2.024247305620e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719241213723e1" y3="2.842358524994e0" z3="-1.179304420660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969167078116e1" y3="2.974870535621e-2" z3="-4.959087823644e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846548002078e1" y3="7.444911028792e-1" z3="-2.080068672064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842500082791e1" y3="2.122097904498e0" z3="-2.065306486919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965918821200e1" y3="2.888760731699e0" z3="-3.323796117855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.602175559976e-2" y3="4.245153180253e0" z3="2.856000839103e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233640701314e0" y3="4.956923592136e0" z3="3.384524833979e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227197602870e0" y3="6.381456712886e0" z3="5.311104515013e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.106608886408e-3" y3="7.093887581222e0" z3="5.678453739056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495257519652e0" y3="4.273989783530e0" z3="3.254105366678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255356476601e0" y3="4.977993766667e0" z3="4.255656502929e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244629317857e0" y3="6.375627089797e0" z3="5.243238514768e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477077546447e0" y3="7.111755368253e0" z3="4.008344776994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936398690435e0" y3="4.285218120375e0" z3="1.972139049814e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719392298586e0" y3="4.976837477718e0" z3="3.706684714339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729806232379e0" y3="6.400567618321e0" z3="3.416303295068e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927936731494e0" y3="7.070271196775e0" z3="1.017292495322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387776595499e0" y3="4.240725649201e0" z3="2.988500840995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149962947716e0" y3="4.961422355524e0" z3="2.792132252021e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164051525362e0" y3="6.382976891155e0" z3="2.107574673843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389346202530e0" y3="7.050977762569e0" z3="1.162804398623e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846737895103e0" y3="4.260594964362e0" z3="5.714072898916e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613155919905e0" y3="4.958973566968e0" z3="4.827428122599e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609903416141e0" y3="6.365392967988e0" z3="3.487131221787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849399682408e0" y3="7.056574715413e0" z3="2.884951850503e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229880201948e1" y3="4.261986185450e0" z3="5.109516785211e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107625629928e1" y3="4.975148801975e0" z3="6.302343155785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105812042418e1" y3="6.395840302555e0" z3="5.013506384384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230621881310e1" y3="7.120152177436e0" z3="4.157575213581e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475462426857e1" y3="4.310311279464e0" z3="2.104060847613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354620141002e1" y3="4.987249934567e0" z3="4.364788482358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354343446872e1" y3="6.398978371792e0" z3="4.952408902363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477347743301e1" y3="7.099989797210e0" z3="3.961102141084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722096938672e1" y3="4.272985149388e0" z3="4.516903258530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598647879628e1" y3="4.991657270710e0" z3="1.814470116300e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597866982196e1" y3="6.389947542950e0" z3="2.699471851766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719175375919e1" y3="7.134882438901e0" z3="-9.669842531613e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967909959492e1" y3="4.274998981228e0" z3="1.190468090668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843721803320e1" y3="4.939513107991e0" z3="1.496002970918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848734220383e1" y3="6.388564785381e0" z3="2.257192975090e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969062589481e1" y3="7.108377331913e0" z3="4.049473922039e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.401408811378e-2" y3="8.493738288172e0" z3="4.203912851268e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222833464904e0" y3="9.225094789597e0" z3="4.069118688547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225472296372e0" y3="1.065909051091e1" z3="2.823162695059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.155227346097e-2" y3="1.138039698673e1" z3="6.263827914114e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455117701702e0" y3="8.477360650609e0" z3="2.011540933977e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199665585718e0" y3="9.168345378257e0" z3="1.590923916678e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213960107542e0" y3="1.064056860612e1" z3="-2.189986209413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489667443505e0" y3="1.135980847955e1" z3="-5.353130579674e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898285260739e0" y3="8.450616727004e0" z3="-3.711493850736e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629507592687e0" y3="9.200675948475e0" z3="-2.732602864046e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685254933325e0" y3="1.065490870028e1" z3="-8.251468209900e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915361460448e0" y3="1.133962148781e1" z3="3.437785137104e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416336075370e0" y3="8.464216104230e0" z3="-2.531452954857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158025974277e0" y3="9.222336576255e0" z3="-4.378113337526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153358813374e0" y3="1.064851802217e1" z3="-8.509703170328e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362923810000e0" y3="1.131908581847e1" z3="8.208975169380e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839764806854e0" y3="8.448142899240e0" z3="-1.649984285782e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622249832945e0" y3="9.221630256739e0" z3="7.628021984731e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613836217119e0" y3="1.059484875697e1" z3="5.071998683785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857718809179e0" y3="1.131533566533e1" z3="8.168023761751e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232605528301e1" y3="8.455126634113e0" z3="6.067728291636e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111808262301e1" y3="9.188897626917e0" z3="-3.053298322531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108554581098e1" y3="1.064473914597e1" z3="-7.694389550648e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228763843372e1" y3="1.134875923583e1" z3="6.908429120177e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479852082662e1" y3="8.501364578382e0" z3="1.627340871525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356668275398e1" y3="9.128952676169e0" z3="-2.176759332105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354850139592e1" y3="1.068497275451e1" z3="-2.907599528450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478048577345e1" y3="1.138166920777e1" z3="2.333493306635e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721738056483e1" y3="8.561730254194e0" z3="2.635141930073e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598990240620e1" y3="9.242398272329e0" z3="1.632220300276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599334519784e1" y3="1.066962890086e1" z3="7.640873754809e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722917439197e1" y3="1.134525449387e1" z3="1.776162797369e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966532992899e1" y3="8.515590059219e0" z3="4.331050743277e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842962718892e1" y3="9.235434051581e0" z3="3.715493931161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843099746634e1" y3="1.066129073630e1" z3="3.561518704838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967589518372e1" y3="1.136840257732e1" z3="3.352476352803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.102374150825e-3" y3="1.276225040360e1" z3="-4.022305633693e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203400844848e0" y3="1.350389807140e1" z3="1.833085211240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227763513074e0" y3="1.491289607746e1" z3="1.264049888540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.378083535982e-2" y3="1.565226534617e1" z3="-2.496139616044e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493783156672e0" y3="1.275542301025e1" z3="1.350840897785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250702209198e0" y3="1.345721396792e1" z3="-2.893883403244e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269989409050e0" y3="1.493698984125e1" z3="-3.149352202603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486945533945e0" y3="1.563646486062e1" z3="1.072146594890e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914014094079e0" y3="1.275330060020e1" z3="1.986927200670e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691736369277e0" y3="1.346928484838e1" z3="1.482179766873e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682682910721e0" y3="1.490729505873e1" z3="2.109478193848e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913190275478e0" y3="1.560634816651e1" z3="3.099014330807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372868948537e0" y3="1.274030697197e1" z3="2.466938748054e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148884553607e0" y3="1.345702623166e1" z3="2.860559176634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151149202833e0" y3="1.487704874843e1" z3="3.082236015540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379855206320e0" y3="1.555398658554e1" z3="2.298310147947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848166855762e0" y3="1.272593562411e1" z3="1.752060695372e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600597175090e0" y3="1.344417586890e1" z3="2.373844739121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583915724691e0" y3="1.485043452215e1" z3="1.954475287721e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809801852125e0" y3="1.558947746278e1" z3="-1.370810715014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229587056217e1" y3="1.274224674499e1" z3="2.129007375658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106671738756e1" y3="1.341743738368e1" z3="1.871702627222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109267739643e1" y3="1.484269469189e1" z3="-9.975727087301e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233321722880e1" y3="1.557304020016e1" z3="7.354419513495e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473290402380e1" y3="1.278161574676e1" z3="1.494958683086e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352949427278e1" y3="1.347046210956e1" z3="2.313820431041e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352440880635e1" y3="1.490656902486e1" z3="2.217693580844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477190520384e1" y3="1.563987530926e1" z3="2.930391625759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726175162136e1" y3="1.278446572855e1" z3="-4.075041003571e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597193105951e1" y3="1.353291475922e1" z3="-2.675091427623e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599617668448e1" y3="1.495095484086e1" z3="3.103482043443e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721748511049e1" y3="1.563302268661e1" z3="3.945761234844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968538486289e1" y3="1.279260908987e1" z3="3.105399348105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848059616034e1" y3="1.351406331365e1" z3="2.823353144207e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846184745026e1" y3="1.491141459412e1" z3="3.621084036640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969027717551e1" y3="1.562279717403e1" z3="3.307597452445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.614334665458e-3" y3="1.711126245779e1" z3="-1.878178627162e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235449318155e0" y3="1.778422891260e1" z3="3.630259022082e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222733681063e0" y3="1.919630036397e1" z3="3.379889300778e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.671250003846e-2" y3="1.988757380490e1" z3="2.424392202182e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472236159617e0" y3="1.703648872251e1" z3="2.896252522701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265617709888e0" y3="1.778255009741e1" z3="2.406416346395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260807722101e0" y3="1.916807164900e1" z3="2.975645477719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502662352002e0" y3="1.987901523857e1" z3="2.715248518456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900556601201e0" y3="1.701123272422e1" z3="3.181386303626e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704463498062e0" y3="1.774008013165e1" z3="3.905872237933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716500687691e0" y3="1.916931666670e1" z3="3.273139575558e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942783201323e0" y3="1.988743848072e1" z3="2.028945461648e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400780701399e0" y3="1.698905918895e1" z3="-6.933088243905e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119836291379e0" y3="1.773882920516e1" z3="-7.490946074186e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159293694085e0" y3="1.918500005431e1" z3="1.826666527798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380173627104e0" y3="1.986158038019e1" z3="1.358780250279e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846534824686e0" y3="1.704125116180e1" z3="9.388165625734e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638428704406e0" y3="1.774233760807e1" z3="1.368789774416e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627048827769e0" y3="1.914113341162e1" z3="1.736377182822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857767343870e0" y3="1.984330077639e1" z3="2.259600466382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229542626471e1" y3="1.700197827655e1" z3="-2.052126564326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105695178469e1" y3="1.773028571401e1" z3="7.018372671339e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108071981842e1" y3="1.913221883557e1" z3="1.987190535151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231440380110e1" y3="1.985798492440e1" z3="1.925606120793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479218067192e1" y3="1.703690410309e1" z3="2.232337213525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357812687508e1" y3="1.775226677145e1" z3="-1.409060907072e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354389234711e1" y3="1.919009667586e1" z3="8.812504959273e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475501293991e1" y3="1.988519709743e1" z3="2.529062777593e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722275262393e1" y3="1.705170333452e1" z3="4.256555143517e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599885582017e1" y3="1.775416757062e1" z3="2.995306444957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600339816895e1" y3="1.916797040413e1" z3="9.036880047907e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721419450195e1" y3="1.984638472974e1" z3="1.993729457581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968338440031e1" y3="1.706224980746e1" z3="4.042680350910e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844890734157e1" y3="1.776940618999e1" z3="4.256535023224e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844138904958e1" y3="1.917618218097e1" z3="2.548535361761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966819908869e1" y3="1.989922295814e1" z3="2.023877292506e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.360042224746e-1" y3="1.654922290125e1" z3="-1.381025493046e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.693803650832e0" y3="1.732963125039e1" z3="-1.293298107844e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299187932681e1" y3="1.737671110729e1" z3="-1.431728757502e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.345738797892e0" y3="1.418629502197e1" z3="-1.556274318548e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042734906131e1" y3="1.517108213865e1" z3="-1.384768044046e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664539070035e1" y3="1.322402694719e1" z3="-1.287668221541e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.130876231964e0" y3="9.750962596147e0" z3="-1.358776302445e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901723930661e0" y3="8.803663543682e0" z3="-1.606028727228e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356648491344e1" y3="9.860449330288e0" z3="-1.467151494969e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.104002639955e0" y3="8.693337219421e0" z3="-1.561248841131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044901687184e1" y3="8.678805554683e0" z3="-1.488391996198e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789283827277e1" y3="6.806892912855e0" z3="-1.243487397988e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.778935815601e0" y3="2.648949562621e0" z3="-1.610067295245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.548712957663e0" y3="2.659731034814e0" z3="-1.539065793698e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393807911941e1" y3="2.625454041283e0" z3="-1.402048326873e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279865846614e0" y3="1.462410485896e0" z3="-1.491150625720e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777968306676e0" y3="1.517215808307e0" z3="-1.361739235370e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657077542144e1" y3="2.552659673179e-1" z3="-1.661909083752e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0088,-.0087,-.0035;-1.1919,.6995,-.15;-1.1556,2.1477,-.4029;.0343,2.8962,-.0076;2.5149,.0008,.0303;1.2683,.6794,-.2768;1.2771,2.1995,-.2275;2.5162,2.8743,.0837;4.9516,.0245,.0097;3.7104,.7252,-.0617;3.6884,2.1488,-.0711;4.9137,2.8996,-.2431;7.3772,-.0067,-.0214;6.1833,.6965,-.1388;6.2192,2.1507,-.3675;7.4039,2.8799,.0572;9.8806,-.0077,.1714;8.6518,.6877,-.1845;8.663,2.1947,-.0573;9.8676,2.8605,.3957;12.3074,.0017,.2516;11.0684,.7098,.2563;11.0687,2.1479,.3607;12.2791,2.8692,.3639;14.7187,.0231,-.078;13.5173,.7023,.0836;13.469,2.156,-.1006;14.7426,2.9106,-.1911;17.2396,-.023,-.4028;15.9337,.7446,-.4584;15.9926,2.1754,-.2024;17.1924,2.8424,-.1179;19.6917,.0297,-.0496;18.4655,.7445,-.208;18.425,2.1221,-.2065;19.6592,2.8888,-.3324;.016,4.2452,.2856;-1.2336,4.9569,.3385;-1.2272,6.3815,.5311;.0021,7.0939,.5678;2.4953,4.274,.3254;1.2554,4.978,.4256;1.2446,6.3756,.5243;2.4771,7.1118,.4008;4.9364,4.2852,.1972;3.7194,4.9768,.3707;3.7298,6.4006,.3416;4.9279,7.0703,.1017;7.3878,4.2407,.2989;6.15,4.9614,.2792;6.1641,6.383,.2108;7.3893,7.051,.1163;9.8467,4.2606,.5714;8.6132,4.959,.4827;8.6099,6.3654,.3487;9.8494,7.0566,.2885;12.2988,4.262,.511;11.0763,4.9751,.6302;11.0581,6.3958,.5014;12.3062,7.1202,.4158;14.7546,4.3103,.2104;13.5462,4.9872,.4365;13.5434,6.399,.4952;14.7735,7.1,.3961;17.221,4.273,.0452;15.9865,4.9917,.1814;15.9787,6.3899,.2699;17.1918,7.1349,-.0097;19.6791,4.275,.119;18.4372,4.9395,.1496;18.4873,6.3886,.0226;19.6906,7.1084,.4049;-.024,8.4937,.4204;-1.2228,9.2251,.4069;-1.2255,10.6591,.2823;-.0216,11.3804,.0626;2.4551,8.4774,.2012;1.1997,9.1683,.0159;1.214,10.6406,-.219;2.4897,11.3598,-.0535;4.8983,8.4506,-.3711;3.6295,9.2007,-.2733;3.6853,10.6549,-.0825;4.9154,11.3396,.0344;7.4163,8.4642,-.2531;6.158,9.2223,-.4378;6.1534,10.6485,-.0851;7.3629,11.3191,.0821;9.8398,8.4481,-.165;8.6222,9.2216,.0008;8.6138,10.5948,.0507;9.8577,11.3153,.0817;12.3261,8.4551,.0607;11.1181,9.1889,-.3053;11.0855,10.6447,-.0769;12.2876,11.3488,.0069;14.7985,8.5014,.1627;13.5667,9.129,-.2177;13.5485,10.685,-.2908;14.7805,11.3817,.0002;17.2174,8.5617,.2635;15.9899,9.2424,.1632;15.9933,10.6696,.0764;17.2292,11.3453,.1776;19.6653,8.5156,.4331;18.4296,9.2354,.3715;18.431,10.6613,.3562;19.6759,11.3684,.3352;-.0091,12.7623,-.004;-1.2034,13.5039,.1833;-1.2278,14.9129,.1264;-.0238,15.6523,-.2496;2.4938,12.7554,.0135;1.2507,13.4572,-.2894;1.27,14.937,-.3149;2.4869,15.6365,.1072;4.914,12.7533,.1987;3.6917,13.4693,.1482;3.6827,14.9073,.2109;4.9132,15.6063,.3099;7.3729,12.7403,.2467;6.1489,13.457,.2861;6.1511,14.877,.3082;7.3799,15.554,.2298;9.8482,12.7259,.1752;8.6006,13.4442,.2374;8.5839,14.8504,.1954;9.8098,15.5895,-.1371;12.2959,12.7422,.2129;11.0667,13.4174,.1872;11.0927,14.8427,-.0998;12.3332,15.573,.0735;14.7329,12.7816,.1495;13.5295,13.4705,.2314;13.5244,14.9066,.2218;14.7719,15.6399,.293;17.2618,12.7845,-.0408;15.9719,13.5329,-.0268;15.9962,14.951,.3103;17.2175,15.633,.3946;19.6854,12.7926,.3105;18.4806,13.5141,.2823;18.4618,14.9114,.3621;19.6903,15.6228,.3308;-.0016,17.1113,-.0188;-1.2354,17.7842,.363;-1.2227,19.1963,.338;.0167,19.8876,.2424;2.4722,17.0365,.2896;1.2656,17.7826,.2406;1.2608,19.1681,.2976;2.5027,19.879,.2715;4.9006,17.0112,.3181;3.7045,17.7401,.3906;3.7165,19.1693,.3273;4.9428,19.8874,.2029;7.4008,16.9891,-.0693;6.1198,17.7388,-.0007;6.1593,19.185,.1827;7.3802,19.8616,.1359;9.8465,17.0413,.0939;8.6384,17.7423,.1369;8.627,19.1411,.1736;9.8578,19.8433,.226;12.2954,17.002,-.2052;11.057,17.7303,.0702;11.0807,19.1322,.1987;12.3144,19.858,.1926;14.7922,17.0369,.2232;13.5781,17.7523,-.1409;13.5439,19.1901,.0881;14.755,19.8852,.0253;17.2228,17.0517,.4257;15.9989,17.7542,.2995;16.0034,19.168,.0904;17.2142,19.8464,.0199;19.6834,17.0622,.4043;18.4489,17.7694,.4257;18.4414,19.1762,.2549;19.6682,19.8992,.2024;-.136,16.5492,-1.381;6.6938,17.3296,-1.2933;12.9919,17.3767,-1.4317;1.3457,14.1863,-1.5563;10.4273,15.1711,-1.3848;16.6454,13.224,-1.2877;1.1309,9.751,-1.3588;6.9017,8.8037,-1.606;13.5665,9.8604,-1.4672;4.104,8.6933,-1.5612;10.449,8.6788,-1.4884;17.8928,6.8069,-1.2435;-1.7789,2.6489,-1.6101;5.5487,2.6597,-1.5391;13.9381,2.6255,-1.402;1.2799,1.4624,-1.4912;8.778,1.5172,-1.3617;16.5708,.2553,-1.6619;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6491221</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5748602</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0302417</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6697402</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6424089</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0177956</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6474660</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6004567</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0265930</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6476265</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6240546</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0265192</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475177</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6432021</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273693</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475164</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6457695</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273718</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475333</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6465888</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0272987</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475710</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6469912</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273756</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475718</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6474085</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273918</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.647412</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">5.539969636056e-3 -7.429772683860e-3 -6.522563104560e-4 1.267005950969e-2 -1.171650565492e-2 -2.211465227539e-3 2.223818755037e-2 -1.129120998355e-2 -1.663513253750e-2 1.509726594786e-2 -2.495757092269e-2 -1.883662383875e-2 8.165797586934e-3 -4.223510529452e-3 8.856041933311e-3 7.531409108202e-3 2.911771240114e-2 4.886439998812e-3 -1.715162200689e-2 -2.735907929081e-2 7.704128113446e-3 -7.966658472685e-3 1.050877599619e-2 1.411724256748e-2 1.811689419606e-3 -5.146634402269e-3 -8.417791639974e-4 -3.620470472447e-2 3.732320623212e-2 -1.833487908872e-3 1.340957564727e-2 5.232310154398e-4 2.986533308094e-3 -1.724784665790e-2 -1.160763251817e-2 -1.682679907498e-3 9.514025798276e-3 -1.967569909159e-2 1.752908990190e-2 5.790316359529e-4 3.436800503831e-3 1.120410736520e-2 1.446598338234e-2 1.252465228870e-2 1.740051992817e-2 3.469340934926e-3 -1.359591529214e-2 1.217126628636e-2 -1.030577650374e-2 -5.451012735903e-2 
1.571671945925e-2 2.300739949760e-2 3.846124027501e-2 -1.287813441612e-2 -2.372644371100e-2 -3.704760295983e-3 -4.576071456144e-3 -8.706458302593e-3 1.069758351562e-2 9.659145395639e-3 -3.221395241075e-2 -2.460007699972e-2 -2.990876711942e-4 2.470084054484e-2 8.397115317375e-3 1.375647411511e-2 5.236505467019e-3 -7.583281879227e-3 1.144188587135e-2 -1.554428811261e-3 2.770288082684e-2 1.094766748916e-2 -3.898401909493e-2 -1.150816919952e-2 3.365519136434e-3 3.016597044560e-2 1.826350626262e-3 6.233941866077e-3 -1.235934495511e-3 9.323889184711e-3 1.540023865240e-2 -5.534093067610e-2 1.538669058156e-2 7.991113043130e-3 2.685733781451e-2 -3.151814978211e-2 -9.601178560330e-3 -8.124277416223e-3 -5.236591900830e-3 -2.016496095589e-2 7.262403890750e-3 -1.391851684937e-3 -8.193489906727e-3 -4.901300120733e-3 1.065863981150e-2 -8.027250042195e-3 5.495301008687e-3 -9.287865521264e-3 1.643587533656e-3 -1.284410266548e-2 1.048872099472e-2 -1.210918965861e-3 2.928225351198e-4 2.009408044893e-2 9.586160288147e-3 
-3.650412641834e-2 -2.498418119011e-2 -9.934597476177e-3 -2.675680035734e-2 4.528956665518e-2 3.821884090923e-3 2.094334438246e-2 -9.697407045780e-3 -2.980862306437e-3 1.767994363871e-2 4.934847794073e-3 -1.254711214409e-2 -1.212342793011e-2 -3.714453967267e-2 -1.852699342129e-2 -2.963846261747e-2 1.611120043440e-2 -4.134897076331e-3 3.395742194555e-2 -3.068865951492e-2 2.071115243496e-2 1.059257313687e-2 -1.069705160972e-2 5.305069633043e-3 9.574241352032e-3 -3.947142756103e-4 -1.848970023625e-3 -6.274193492052e-3 1.562983050100e-2 -1.221955797864e-2 1.241643469710e-2 9.616325237573e-3 -1.832274441050e-2 -1.004698064430e-2 3.887955710009e-4 -6.520016760167e-3 -1.896994221640e-2 -1.649196033734e-2 7.028815038470e-5 2.168995341266e-3 6.414468478015e-3 -8.278879886575e-3 2.299370091796e-2 -5.640780478381e-4 -1.098351593829e-2 2.219451215777e-3 3.062467990314e-2 -5.711444269304e-4 1.052386196543e-2 1.261702631594e-2 -1.864089330740e-3 1.998740836443e-2 4.683954341708e-3 -5.191432049883e-3 5.160032253242e-3 
1.984710282535e-2 -1.415342704130e-2 -2.049950593447e-2 -9.665592978047e-3 -1.061587641064e-2 3.178360410592e-2 -5.400996091254e-2 7.821063099774e-3 -7.389044620996e-3 -2.719118240037e-4 -8.964114370999e-3 -5.532660965508e-3 8.693011142565e-3 -1.375723526375e-2 5.860903821387e-3 -1.355077540520e-2 7.075606832659e-3 -3.024503286270e-2 -9.361600778572e-3 -4.713647817824e-3 -1.495647390512e-3 -2.940458435831e-2 -6.444153695823e-3 -2.893104470750e-2 2.623859961359e-2 1.029109853453e-2 1.407925198492e-2 -2.997551524205e-3 -9.895148390771e-4 1.205887890397e-2 -2.096601131215e-2 5.074068560241e-3 -6.283462419115e-3 -1.986275114613e-2 -2.821801052990e-2 -6.822246136599e-3 -1.071052894900e-3 7.116825574171e-3 -3.308510901997e-3 1.102925311123e-2 7.980164369281e-3 -2.176100398454e-2 2.699912843207e-3 7.824986783014e-3 -4.070755930977e-3 2.984749086819e-3 5.581029844794e-3 1.195970368088e-2 -1.392114107657e-2 2.991022355349e-3 -2.031135699042e-2 2.946132623388e-2 4.019234634478e-4 -1.668402311456e-2 -2.311805865522e-2 
-6.469094668660e-3 1.971314106445e-2 1.036992253074e-2 -1.133630643772e-2 -4.871829001487e-3 -1.453446687464e-2 2.503448081224e-2 1.374370063938e-3 -2.662509665965e-2 3.500831852411e-2 5.212107097451e-3 7.567442296160e-3 1.121349437704e-2 -6.974432561255e-3 -3.065516159452e-3 -2.409116038057e-2 -1.101308021045e-2 -1.085100530486e-3 -3.028888245888e-2 2.776029201013e-3 -4.886140046058e-3 2.589060637140e-3 -4.128181234491e-2 -1.284667284180e-2 5.036524707084e-4 2.002217885501e-2 8.925152961579e-3 -2.633978178985e-3 -1.353591597493e-2 -1.272892171724e-2 1.226038623041e-2 4.809377125186e-2 -1.135604045822e-2 -1.619084995846e-2 -1.869491586860e-2 1.590659008036e-2 -2.645122021918e-2 -3.815997329778e-2 6.483810401677e-3 -1.736938050010e-2 6.771138275874e-3 1.617077515437e-2 -4.803193668826e-2 -1.992611789785e-3 -2.725701651524e-2 9.750388638446e-3 -1.698307535175e-2 1.337183288122e-2 -4.785978043777e-3 3.224385091823e-2 3.158868486569e-2 1.426334965750e-2 6.073269404262e-3 -3.032791035150e-2 -6.479478850500e-3 
-1.616622225007e-2 1.688561762578e-2 -1.857155305550e-2 1.277838568779e-2 2.358524751726e-4 -4.793654915505e-3 1.252224378278e-2 4.782495952078e-2 -2.814700526260e-2 -2.736322582368e-2 8.257490956462e-3 1.883249789042e-3 1.138481611789e-2 -4.025111386148e-2 -1.426867180056e-2 2.355870570455e-2 -1.849431582535e-2 -9.862866620229e-3 3.564047003258e-3 2.004364195119e-2 -8.501669299086e-3 2.015801191995e-2 -1.270577146700e-2 2.875103654641e-3 -4.427943762195e-2 -5.404031256923e-3 4.714416866195e-3 4.107312242204e-2 -3.951666388465e-3 1.272066074852e-2 2.777938638241e-2 3.237631339792e-2 3.071601962396e-2 -3.508909229673e-2 -1.331274632199e-2 -3.366527731377e-3 1.397216687796e-5 9.712004388536e-3 -2.253019913400e-2 -1.286256124096e-2 5.302630909756e-3 1.386606569521e-2 3.217851876351e-2 1.731859447832e-2 -1.524708338158e-3 -3.717318349610e-2 -2.108172704434e-2 -2.020634722908e-3 3.585663853990e-2 -2.288324428625e-2 5.026618404676e-3 -2.206724911836e-2 5.589397774715e-3 2.753533059101e-2 2.232914072569e-2 
-1.233592097129e-2 9.924761645737e-3 -2.457673399538e-2 2.770093772196e-2 3.805081135308e-3 1.478577530846e-2 3.463063783312e-3 -6.523515748200e-3 7.619338978700e-3 -2.922946758898e-2 -2.243681731998e-2 2.522418075301e-3 2.611283873551e-2 8.600669024976e-3 -2.666634604511e-2 -3.014576077843e-3 3.173465909336e-2 2.645058862058e-2 8.650527360697e-3 1.063515273230e-2 -4.015572948730e-2 -1.890706448430e-2 -8.721121278719e-3 1.576434172923e-2 -1.542842242275e-2 1.106695064096e-2 -1.303830758745e-2 2.047972346828e-3 1.211760176859e-2 3.183546152199e-2 1.028177730599e-2 1.923199282356e-2 2.972486275646e-3 2.403674045210e-3 3.633229872807e-3 1.111324129893e-2 -2.567965721815e-3 -9.360862721346e-3 -2.526169652803e-2 3.008502519881e-2 3.345661892216e-3 -7.944846446257e-3 -3.104360284712e-2 -3.502099839042e-3 1.158387993839e-2 -1.482882403358e-2 1.300287052404e-2 6.175750372149e-3 -1.655244318679e-3 -2.696538793833e-4 5.835900069515e-3 3.592018594701e-2 -2.983932411869e-2 -4.267989165687e-3 -9.998273616022e-3 
-2.205034435479e-2 -2.344226418724e-2 -1.348075555554e-2 -2.536822860152e-3 -4.000809086344e-2 -8.515996670323e-4 -3.846346879498e-3 -1.324575329689e-2 -3.346250967716e-3 -1.272114936172e-2 -7.729135425501e-3 1.559661920854e-2 -1.400042824012e-2 -6.130962853098e-3 -4.767933501707e-3 -1.076314151291e-2 1.878522231681e-2 2.195076997777e-2 9.954479418819e-3 9.463293871243e-3 2.598484566886e-2 1.849993611967e-2 -2.103111994585e-2 2.716589943442e-2 -1.382905070152e-2 3.188651622673e-3 -2.704315686807e-2 1.294890349735e-2 1.016543814408e-2 5.267722342134e-3 2.980675833185e-3 5.233728635335e-3 8.429909077335e-3 2.060781815832e-2 2.210977398155e-2 5.727909417193e-3 4.193021995541e-4 -3.370705121317e-3 -1.786086198240e-2 -4.759611712712e-3 1.888494941230e-2 6.497981567795e-3 9.680517600942e-3 -2.854054522554e-2 1.311340503166e-2 1.311496989836e-2 -4.757072591101e-3 -3.809315423615e-3 -8.575108778644e-3 1.698444102683e-3 -1.502708209232e-2 -9.796849755180e-3 1.539751010957e-2 2.822911874825e-2 -1.828392237654e-2 
-1.026800808470e-2 -2.882321914023e-3 4.923593372356e-3 4.385894489673e-3 2.083141322642e-2 1.446682193988e-2 2.437819974740e-3 2.366604594100e-2 -5.342255980992e-3 -1.026482461465e-2 -1.178868264337e-2 -1.270154841307e-2 9.696470404452e-3 -2.296589461987e-2 3.429805454534e-3 1.255846064156e-2 1.034271543684e-2 -8.747369186606e-3 2.692764774038e-3 2.529025115517e-2 -7.432047857599e-3 3.104578181259e-2 -1.708887108082e-2 -4.108688092379e-3 1.064545106112e-2 -4.956000733658e-3 -1.691664061086e-2 -1.894159389874e-2 1.427522800910e-2 -1.344121224203e-2 1.961734406625e-3 -1.002841438316e-2 2.961985037915e-3 5.913585377338e-3 1.477833930252e-2 1.179301099470e-2 4.642355397549e-4 4.653892554337e-3 8.865783713634e-3 2.161621058918e-2 -3.773002872043e-2 5.973777815800e-3 1.935823317114e-2 1.361336994337e-2 1.895058285383e-2 7.570896896425e-4 -5.952998234584e-3 3.228242857698e-3 1.420495928126e-2 2.530835179770e-2 1.978220120164e-2 1.451874300280e-3 -3.118974665978e-2 -1.100551791494e-2 -7.287219591729e-3 
2.112185105932e-2 -2.799070358887e-3 -1.970676717758e-2 -3.658539289438e-2 -3.422039268414e-2 2.648594780551e-2 9.449465462816e-3 1.123004952999e-2 5.116656167397e-3 -3.335345648607e-2 -2.673567088094e-2 1.886745663014e-3 1.325312395054e-2 -8.846666478838e-3 -1.270799489444e-3 -7.769598974242e-4 8.368566935742e-4 -8.364511674615e-4 3.190945493082e-2 -2.799534710666e-2 -9.707589857436e-3 -1.687316668073e-3 8.565327682256e-3 -2.711755789198e-3 2.573178563524e-2 -3.799989238224e-3 1.510443757150e-2 2.065080203949e-3 9.480957237119e-3 -5.880746304562e-3 3.024297255604e-2 9.841079224225e-3 -5.292374609929e-3 4.942018229687e-3 -6.144570944029e-4 -1.489834647455e-2 -8.603008019841e-3 -1.081308285628e-2 -1.280981683705e-2 1.431426370210e-2 4.845376824477e-3 1.907320012034e-3 1.882975051582e-2 1.930923184517e-2 2.339688930848e-2 3.177420068532e-2 1.161977175915e-2 7.356193889761e-3 -4.624346628149e-3 -1.580325877953e-3 -1.807273779367e-2 -6.006940653757e-3 -1.616565788396e-2 1.052983793146e-2 3.421219350696e-2 
-4.933124357478e-3 -8.279287402258e-3 1.087194384378e-2 2.024143124307e-2 -5.635861238742e-3 1.484986144987e-3 -9.208424041700e-3 1.726110757591e-2 1.785765391333e-2 2.971253298551e-2 -1.544835268296e-2 -3.209886964851e-5 3.439303182337e-2 -1.718577746083e-2 1.055672886156e-2 3.333259768779e-3 2.973678354627e-3 9.619110145870e-3 2.076567109300e-2 -1.170801139302e-2 -9.637509561726e-3 -1.725127065525e-2 -1.017174279212e-2 -4.183492876966e-3 -1.759407585809e-2 4.951026075650e-3 -6.847119628619e-4 -1.236332401312e-3 -1.961279226917e-2 1.616184117048e-3 -6.238548910591e-3 -2.081480107746e-2 -2.440055247269e-2 3.530438190884e-3 1.200966691893e-2 -2.898070115652e-2 1.160231583424e-2 2.443273040783e-3 1.650639072252e-2 8.700414165580e-3 1.043294897840e-2 1.074382771655e-2 -3.303212982711e-3 9.545233729493e-4 7.746570189490e-3 2.033075375410e-2 -1.122977879430e-2 -1.139131916155e-2 5.090662877060e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.633351253852e-2 1.111737085404e-1 -4.425336438398e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.534093067610e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.713198087042e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.534093067610e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015731280223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960764889985e-1 5.083268527266e-1 4.673888485587e-1 7.491577028332e-1 4.558651074624e-1 4.973969037066e-1 1.906480112868e-1 4.872310875768e-1 4.876718750678e-2 3.106051867320e-2 7.129114539702e-3 3.128185185707e-2 4.540160449688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022506851601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032230253873e-1 5.033862932680e-1 4.689516756954e-1 7.639898570471e-1 4.590229801481e-1 4.715868786558e-1 1.832084912517e-1 5.067668014953e-1 4.619223286989e-2 2.653712437288e-2 5.769460737093e-3 3.501107370068e-2 4.886095697185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989340333457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904097112022e-1 5.855389915123e-1 3.926802226849e-1 5.814696482761e-1 4.024508892800e-1 5.351667902297e-1 3.047822680173e-1 5.082380200930e-1 4.957463736815e-2 6.444098545622e-2 6.137274005679e-2 5.671846541918e-2 5.649696386083e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033536875568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159300211736e-1 4.987804982946e-1 4.707268292722e-1 7.514559747997e-1 4.924267459291e-1 4.928974519679e-1 1.959554794674e-1 4.561808958177e-1 4.794313465691e-2 2.824148453019e-2 1.251014526669e-2 2.593586554754e-2 4.455234884449e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012901663964e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956386751395e-1 5.084593628762e-1 4.567730340773e-1 7.555901226697e-1 4.585152068260e-1 4.999273040077e-1 1.905747893967e-1 4.869239811981e-1 4.752387686661e-2 3.013158300337e-2 6.943963089076e-3 2.953327024373e-2 4.636649456964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997137017321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014801087030e-1 5.801815961392e-1 4.066900720638e-1 5.922984120516e-1 3.981122117489e-1 4.843612242664e-1 2.939909489671e-1 5.553384080779e-1 5.610044188115e-2 5.514395854083e-2 6.090047407661e-2 6.291747858466e-2 4.962168221929e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984387352163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976506183099e-1 5.831253964577e-1 3.976879017150e-1 5.844690089348e-1 3.886469983948e-1 4.972246973459e-1 2.890518376172e-1 5.637191065771e-1 5.360620067341e-2 5.051040040607e-2 6.426199939120e-2 6.417919148801e-2 5.025399485163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017237944980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912732291044e-1 5.098980037621e-1 4.582050119447e-1 7.576751649013e-1 4.591521723710e-1 4.960678113025e-1 1.930744014512e-1 4.879454234830e-1 4.750255637362e-2 3.138269770633e-2 7.192489079052e-3 3.088552792739e-2 4.698345557311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989240138172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798038642949e-1 5.179009380466e-1 4.567335533802e-1 7.499939436226e-1 4.323809733302e-1 4.960951954867e-1 1.820209179661e-1 5.117726205449e-1 4.703788000551e-2 3.052316821644e-2 3.923653589385e-3 3.435104701155e-2 4.670238267677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998744604761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760845083713e-1 5.202521520020e-1 4.443566045180e-1 7.533687115612e-1 4.532689608103e-1 5.025600415705e-1 1.794490454587e-1 5.016781109904e-1 4.656917159601e-2 3.496895774338e-2 3.462893336517e-3 3.422418585873e-2 4.850126094412e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009272727708e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958895589986e-1 5.095018842916e-1 4.282293463680e-1 7.490764366055e-1 4.726858839204e-1 5.155825045136e-1 1.873890080520e-1 4.852032738242e-1 4.657796723634e-2 3.473014772459e-2 6.376456524745e-3 2.897280020054e-2 4.905745944794e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973597347066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920326128126e-1 5.844381291365e-1 4.089432393157e-1 5.700312243179e-1 3.808162512961e-1 5.382086376870e-1 2.985767602832e-1 5.227762109747e-1 4.956303359833e-2 5.642581495388e-2 6.783413719886e-2 5.342980889303e-2 5.052148659810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018886642475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976316372662e-1 5.064915139862e-1 4.623078170821e-1 7.681064015650e-1 4.508031311278e-1 4.986617796667e-1 1.806484723282e-1 4.925065354059e-1 4.819361407345e-2 3.172334815595e-2 4.461174455045e-3 3.046461302865e-2 4.688660433426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020517842717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008172395830e-1 5.049164794590e-1 4.673334563147e-1 7.598719720495e-1 4.620617794287e-1 4.732618940766e-1 1.840313165963e-1 5.061554225645e-1 4.542190410689e-2 2.704183372856e-2 5.368119015765e-3 3.562487960230e-2 4.861154619137e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996388131974e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927428859179e-1 5.825623192638e-1 3.959178253281e-1 5.919635408766e-1 4.116639864380e-1 5.314146365982e-1 3.048294138935e-1 4.967021387998e-1 5.025900474049e-2 6.363881210390e-2 5.988078602622e-2 5.769007316140e-2 5.712270882615e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032932882668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160611929691e-1 4.980508698486e-1 4.681576085214e-1 7.535565397374e-1 4.807788202674e-1 4.947258402506e-1 1.983178520899e-1 4.630228310780e-1 4.764656521878e-2 2.957153660537e-2 1.148945884112e-2 2.556047489467e-2 4.599329234560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013191780769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949532301556e-1 5.097806155315e-1 4.530390525968e-1 7.549084248578e-1 4.676935953627e-1 5.058637472875e-1 1.857348422771e-1 4.801059519350e-1 4.724104303696e-2 3.273550430974e-2 5.950174188737e-3 2.870990615213e-2 4.647569307704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993051202520e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966290794148e-1 5.831701898149e-1 3.911964274653e-1 5.995710492718e-1 3.957633238619e-1 4.950402086490e-1 2.925907876765e-1 5.541918324086e-1 5.797469793104e-2 5.832453359580e-2 5.712805256166e-2 6.109453131373e-2 5.037648855478e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979654464799e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964439736473e-1 5.842239300108e-1 4.070464295011e-1 5.663373187181e-1 3.918035043216e-1 4.979453371900e-1 2.961153739332e-1 5.594079683839e-1 5.137259599381e-2 4.700813261732e-2 6.859711912296e-2 6.454764585965e-2 4.880513549891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012951780717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899155610206e-1 5.115156915120e-1 4.619817733968e-1 7.475971621469e-1 4.664518688608e-1 4.972442085609e-1 1.979026134750e-1 4.786782271036e-1 4.775587948753e-2 3.048394096557e-2 8.376545620327e-3 2.935076502839e-2 4.569754353815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997504278616e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791161459308e-1 5.182631253107e-1 4.484479197611e-1 7.605211976010e-1 4.455542845253e-1 5.055613604068e-1 1.749128926398e-1 5.012029999284e-1 4.787650063313e-2 3.255229583976e-2 2.238309367744e-3 3.448324233457e-2 4.677400433674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999853479995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823499392721e-1 5.165527410148e-1 4.442569279575e-1 7.560271660092e-1 4.488751133622e-1 5.009391569575e-1 1.785945453255e-1 5.064533754015e-1 4.562205473952e-2 3.349882982579e-2 2.940832280648e-3 3.487294215307e-2 4.886985569589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994643673694e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779473131785e-1 5.198131409923e-1 4.379199846589e-1 7.473888131731e-1 4.458767141142e-1 5.064976307304e-1 1.814193544729e-1 5.097231159678e-1 4.568917584043e-2 3.347949649918e-2 2.967946700300e-3 3.569773636276e-2 5.022325100284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015542608677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947207243979e-1 5.097539664545e-1 4.520693341657e-1 7.521445579628e-1 4.886256321482e-1 5.030123240492e-1 1.904694579607e-1 4.646932092542e-1 4.652811211754e-2 3.224146033881e-2 8.453104903131e-3 2.653308065995e-2 4.629764426417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011538502066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983393954517e-1 5.077720504787e-1 4.524525448048e-1 7.383480883197e-1 4.735952263425e-1 5.007516476928e-1 1.961174414269e-1 4.817138637515e-1 4.641378302651e-2 3.403686601634e-2 7.709349915081e-3 2.708852593616e-2 4.719971890313e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024312369675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997720858051e-1 5.047873166811e-1 4.661292857291e-1 7.707581472693e-1 4.553955266447e-1 4.781150229655e-1 1.812692239741e-1 5.058612099810e-1 4.648740567637e-2 2.652645883778e-2 5.626698915705e-3 3.461673685079e-2 4.896725034470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986849388210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937516261848e-1 5.868402874684e-1 3.878777561005e-1 5.595375308366e-1 4.272211406740e-1 5.422835674111e-1 3.018485768426e-1 5.050907816978e-1 4.698731476742e-2 6.418390674526e-2 6.877978807973e-2 4.979855050631e-2 5.264856089565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974427469401e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890915976639e-1 5.887171688753e-1 4.027829464519e-1 5.941641397195e-1 3.648219699991e-1 5.405269162295e-1 2.855181397719e-1 5.293882005895e-1 5.240847133548e-2 5.376321919549e-2 5.421046379619e-2 6.607468764556e-2 5.295954812764e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982554819944e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988039988366e-1 5.803386746200e-1 4.053945771797e-1 5.842476428318e-1 3.997523104255e-1 5.327793652143e-1 2.961308349541e-1 5.077601306086e-1 4.986130542320e-2 5.700956697103e-2 6.471790986597e-2 5.425796134540e-2 5.150054166758e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992109739404e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945196435602e-1 5.812163774419e-1 3.989165388999e-1 5.881506908589e-1 4.073697995506e-1 5.308109240304e-1 3.023301182577e-1 5.036608688233e-1 5.031125248443e-2 6.451777606650e-2 6.057616341147e-2 5.481352511627e-2 5.491606090269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032760026291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166192914466e-1 4.966750235808e-1 4.642381969917e-1 7.790916754060e-1 4.632242465668e-1 4.761542335669e-1 1.746912882081e-1 5.019730838922e-1 4.703118598119e-2 2.674209152837e-2 6.060304574590e-3 3.200141286626e-2 4.825799168132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000152539112e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768235828700e-1 5.172584678202e-1 4.490601432103e-1 7.539170869726e-1 4.465307980433e-1 4.956916659563e-1 1.833634588835e-1 5.086891892264e-1 4.626627062759e-2 3.368589015141e-2 2.808476641517e-3 3.784977972961e-2 4.820772897911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994474600723e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794277368555e-1 5.174633600085e-1 4.576954507969e-1 7.460230403624e-1 4.376176834617e-1 4.935179425445e-1 1.859922800888e-1 5.105720498759e-1 4.685949458736e-2 3.188381426352e-2 4.487259070879e-3 3.602068835938e-2 4.691380044744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011907003562e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932677696641e-1 5.097366244790e-1 4.405045108863e-1 7.558198301860e-1 4.707618670449e-1 5.154401875152e-1 1.849114436210e-1 4.779765647936e-1 4.957631973261e-2 3.500309153132e-2 5.379272765440e-3 2.772033880147e-2 4.580918254092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009491832002e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978605923188e-1 5.079594008247e-1 4.417563607661e-1 7.598742263245e-1 4.630118845548e-1 5.151490218149e-1 1.793587415952e-1 4.822745910512e-1 4.986237654046e-2 3.362231521712e-2 4.751669305778e-3 2.852821037369e-2 4.548244131502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973860485294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908389080188e-1 5.864361768772e-1 4.045469432892e-1 5.731472827363e-1 3.848601394882e-1 5.364166078034e-1 2.971229299812e-1 5.229888783841e-1 5.058692147307e-2 5.647278467328e-2 6.500196517967e-2 5.484697657914e-2 5.059397081032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995761750283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813547503745e-1 5.156222763166e-1 4.618517142356e-1 7.498767753053e-1 4.469739341852e-1 4.916939458285e-1 1.885846555274e-1 4.946626925486e-1 4.804526588195e-2 3.394436771028e-2 5.231794216542e-3 3.266166259291e-2 4.525791555998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997564804793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842056933777e-1 5.146264342528e-1 4.513940348325e-1 7.583242577800e-1 4.554663535865e-1 4.912935825969e-1 1.812907072433e-1 4.983650422835e-1 4.626573581431e-2 3.133055063677e-2 4.685440422739e-3 3.362193010403e-2 4.669504186187e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000503469248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802422268148e-1 5.176739497002e-1 4.501730227710e-1 7.602616980591e-1 4.584911665169e-1 4.965473749325e-1 1.758907902722e-1 4.965797935249e-1 4.619351636788e-2 3.390632203551e-2 2.780493488386e-3 3.384720049680e-2 4.791591426751e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996231885976e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826124610701e-1 5.169154604201e-1 4.545140311724e-1 7.629039994014e-1 4.446604679293e-1 4.969525352580e-1 1.724256755793e-1 5.011830146421e-1 4.770604496876e-2 3.508939757962e-2 1.911807396419e-3 3.276858876961e-2 4.658840178871e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000915220771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836350086964e-1 5.143311892600e-1 4.531725308502e-1 7.643085321750e-1 4.479468132107e-1 4.913720927857e-1 1.770433050571e-1 5.043395157357e-1 4.582646475954e-2 3.399075378597e-2 3.611734647067e-3 3.364561609557e-2 4.769166371204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997755707103e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876564580322e-1 5.136058980128e-1 4.507270045966e-1 7.648968759659e-1 4.532718090067e-1 5.036057716700e-1 1.683168658204e-1 4.921725809604e-1 4.843766684216e-2 3.499365319250e-2 2.875805618986e-3 3.214007987042e-2 4.505523751386e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001017939925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870567132723e-1 5.134478701465e-1 4.484246686619e-1 7.702676735347e-1 4.551694804167e-1 5.042812102864e-1 1.687135963388e-1 4.906779632882e-1 4.835328671933e-2 3.542662678917e-2 2.142080967570e-3 3.175394149797e-2 4.530282800538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991918267174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804872381115e-1 5.168422255955e-1 4.515468966959e-1 7.465898475234e-1 4.463344959613e-1 5.020309959688e-1 1.884421138771e-1 4.945456723699e-1 4.877991847551e-2 3.545136446674e-2 3.702581141152e-3 3.163471264736e-2 4.553020433935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013492230586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922902248463e-1 5.098833249028e-1 4.841587274024e-1 7.400392503189e-1 4.412926697594e-1 4.609292311170e-1 2.008707241640e-1 5.219999782105e-1 4.532731352862e-2 2.446762369284e-2 8.468958844415e-3 3.588322223428e-2 4.788098156420e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999867357800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782276707113e-1 5.181379590060e-1 4.462290349692e-1 7.609461060681e-1 4.461233581307e-1 5.016985420603e-1 1.755454010698e-1 5.064420970689e-1 4.725468284453e-2 3.334226576472e-2 2.259127652019e-3 3.603758226313e-2 4.762353019140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993122622696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806824153813e-1 5.185634405178e-1 4.474284295072e-1 7.463965783474e-1 4.477964458356e-1 4.993980950962e-1 1.830618217238e-1 5.054788193518e-1 4.706105202661e-2 3.286605268084e-2 4.096504798639e-3 3.290027432693e-2 4.739269310160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014600389789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987898288467e-1 5.057081329274e-1 4.961773540457e-1 7.347630168648e-1 4.477286147919e-1 4.501813152027e-1 2.049490894245e-1 5.149880466968e-1 4.490418630865e-2 2.422782047411e-2 1.004213249841e-2 3.510902040708e-2 4.703183130076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994423123037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767103370588e-1 5.187314459463e-1 4.501848083925e-1 7.422157283559e-1 4.423078541507e-1 5.034343888142e-1 1.920787761895e-1 5.018926668669e-1 4.838197340756e-2 3.506881063135e-2 4.800982660159e-3 3.277662868393e-2 4.583872187968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991742997882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758336118018e-1 5.217095826126e-1 4.408414466729e-1 7.495306689902e-1 4.429787139898e-1 5.053967524892e-1 1.785394464285e-1 5.117652475985e-1 4.766241001121e-2 3.282308404202e-2 2.675024272902e-3 3.385651203026e-2 4.813049694215e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998341715325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750457942612e-1 5.204842362837e-1 4.497283723505e-1 7.506010158112e-1 4.389762109159e-1 5.003307529012e-1 1.803164034491e-1 5.136224099438e-1 4.733587552725e-2 3.240777067597e-2 2.754158848921e-3 3.865641251694e-2 4.808230183895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024420249141e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064058541664e-1 5.002530056490e-1 4.855293467488e-1 7.663276345546e-1 4.521420141990e-1 4.589320779942e-1 1.848922112155e-1 5.079328130208e-1 4.542600556425e-2 2.541279036035e-2 8.199305011619e-3 3.559715310669e-2 4.737003754989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995827244835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784472329188e-1 5.184737860959e-1 4.492768653713e-1 7.580905855550e-1 4.456251828352e-1 4.997850428235e-1 1.789236735524e-1 5.039124685033e-1 4.681390395686e-2 3.396173244112e-2 2.502256424211e-3 3.257083210416e-2 4.744368225306e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996235135443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830799706660e-1 5.163980264632e-1 4.490943091255e-1 7.604731124388e-1 4.499557418681e-1 5.006036285984e-1 1.757354772841e-1 4.987392202449e-1 4.764905718324e-2 3.351694386197e-2 3.132331216466e-3 3.140527947397e-2 4.645203701853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002930362175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.842098559489e-1 5.150376942713e-1 4.555071672914e-1 7.518279573930e-1 4.476391534612e-1 4.977409876033e-1 1.797412506400e-1 5.029498723845e-1 4.819080752729e-2 3.285992729535e-2 3.791053070592e-3 3.696910250292e-2 4.646553278561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022255540032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035848976470e-1 5.031825342837e-1 4.944994108359e-1 7.513677160372e-1 4.540424302540e-1 4.520247747538e-1 1.946671382179e-1 5.084866750107e-1 4.478458832610e-2 2.396594471224e-2 9.213734763282e-3 3.531502434719e-2 4.712067084321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995136400414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817730547082e-1 5.164933419568e-1 4.519612523545e-1 7.532205173831e-1 4.453804367611e-1 5.019002319778e-1 1.806367116362e-1 4.992659090422e-1 4.815947829551e-2 3.468916282031e-2 3.575210264347e-3 3.195156535401e-2 4.612952785981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996197165096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839856570771e-1 5.164940106780e-1 4.509665913144e-1 7.647494546079e-1 4.538907287434e-1 4.966886675260e-1 1.695223824932e-1 4.986168587306e-1 4.671579851255e-2 3.268950742666e-2 2.218264776995e-3 3.231073804729e-2 4.734850516156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992411571219e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796560371030e-1 5.184963557843e-1 4.509363978359e-1 7.521852545259e-1 4.489027777295e-1 4.950367152891e-1 1.807195682420e-1 5.025889078306e-1 4.732711718185e-2 3.218210167809e-2 3.990338199088e-3 3.376766599916e-2 4.662233382010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995994821888e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802693274985e-1 5.167757148813e-1 4.656876350296e-1 7.456286617498e-1 4.462405572578e-1 4.865335466152e-1 1.919976909417e-1 4.965290677012e-1 4.781021592364e-2 3.389163858992e-2 6.130083378561e-3 3.328711345136e-2 4.521356886968e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011572647389e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937470249489e-1 5.088572878937e-1 4.797604857585e-1 7.501016242172e-1 4.497260240337e-1 4.619085325987e-1 1.933693203930e-1 5.133985060715e-1 4.498048481829e-2 2.557949788884e-2 8.058854315389e-3 3.427712187477e-2 4.780788257617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995889987947e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806139982325e-1 5.173887012295e-1 4.463717138031e-1 7.492687433571e-1 4.526470363472e-1 5.051510401684e-1 1.821239963702e-1 4.972874031076e-1 4.770693240135e-2 3.431102508834e-2 3.962886662083e-3 3.307331027482e-2 4.598320090539e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997570325937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808804507196e-1 5.174223475460e-1 4.475593940759e-1 7.682362029364e-1 4.505496256236e-1 5.034647753634e-1 1.697554269924e-1 4.974888588888e-1 4.842840496518e-2 3.372085581393e-2 1.957999757281e-3 3.184187199193e-2 4.626411126274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001518980272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762525874828e-1 5.197387400669e-1 4.537464733686e-1 7.567003323843e-1 4.490656027612e-1 4.926035611259e-1 1.822899747718e-1 5.037439889767e-1 4.621237453918e-2 3.563397874689e-2 3.515543825352e-3 3.410009478326e-2 4.791572743863e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003686652204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847964822205e-1 5.144664381097e-1 4.537499360123e-1 7.569077441950e-1 4.546294188766e-1 4.913144873979e-1 1.795940268375e-1 5.015825854734e-1 4.612308903539e-2 3.266775390708e-2 3.976384213244e-3 3.638642679078e-2 4.749187913484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994790856257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774096005863e-1 5.187937336982e-1 4.451281902873e-1 7.504127981257e-1 4.385227085269e-1 5.070943520373e-1 1.819403952980e-1 5.079483403493e-1 4.827893273563e-2 3.405787656925e-2 2.988543924816e-3 3.556680127500e-2 4.664858284326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017134709673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972268509513e-1 5.076691360180e-1 4.397285484446e-1 7.625224950025e-1 4.708985716351e-1 5.122635631939e-1 1.838115315495e-1 4.807971445525e-1 4.837489476621e-2 3.415065849267e-2 5.311326897241e-3 2.710499546451e-2 4.727499270519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985364310096e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890788164266e-1 5.873341158462e-1 3.880937746490e-1 5.838004295149e-1 3.880609412053e-1 5.494844637637e-1 2.945738261128e-1 5.214576225287e-1 5.192568837221e-2 5.957390052717e-2 6.119013866021e-2 5.716595752584e-2 5.362463496368e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018526270400e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938461533781e-1 5.088194543312e-1 4.889464505930e-1 7.440017181624e-1 4.494154864224e-1 4.574890058036e-1 1.995381289828e-1 5.120610243024e-1 4.510014654328e-2 2.413837734775e-2 8.908066485834e-3 3.875463184788e-2 4.750762619981e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013908858612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896261335118e-1 5.134491236216e-1 4.697855355091e-1 7.670378025199e-1 4.355734310514e-1 4.759120467402e-1 1.716480343208e-1 5.254669548033e-1 4.704691646541e-2 2.612246649943e-2 3.904348577993e-3 3.873406673256e-2 4.960199825816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977991108218e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944563321075e-1 5.864778940233e-1 3.771257628134e-1 5.806658202541e-1 3.951435453430e-1 5.507135682924e-1 2.915534656155e-1 5.218090828724e-1 5.018004064240e-2 6.123629932026e-2 6.361519537361e-2 5.152051912067e-2 5.349358243986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016189053836e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954187084481e-1 5.079299489390e-1 4.457619147798e-1 7.570734062501e-1 4.791594183151e-1 5.060406364618e-1 1.903241632888e-1 4.740236613055e-1 4.677456158655e-2 3.383523581719e-2 6.830816087765e-3 2.614174075197e-2 4.687484180432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012162953936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928753772980e-1 5.089919023844e-1 4.624252839535e-1 7.594649242602e-1 4.606647524398e-1 4.960758681473e-1 1.880556603972e-1 4.824398470218e-1 4.823540858383e-2 3.100108003412e-2 7.753128663998e-3 2.864224348968e-2 4.553747726182e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995175322603e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786824009707e-1 5.187464817442e-1 4.405361798055e-1 7.522253699225e-1 4.536492016743e-1 5.032745721918e-1 1.775548159347e-1 5.053981300453e-1 4.597493731138e-2 3.308205527393e-2 2.901152674099e-3 3.407586795611e-2 4.907415709862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995483790004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799262767125e-1 5.175007936576e-1 4.410416474241e-1 7.525397290153e-1 4.602225621410e-1 5.026057621543e-1 1.801625869758e-1 4.981492128800e-1 4.548882421988e-2 3.334640381762e-2 4.074673603868e-3 3.222015225563e-2 4.820516514690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014869655368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003502025071e-1 5.070410421919e-1 4.614149256967e-1 7.503666424284e-1 4.628868965350e-1 5.086832346285e-1 1.856644028040e-1 4.760382124929e-1 4.970000714861e-2 3.522252466091e-2 5.807203119496e-3 2.701561020400e-2 4.467875095013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039384549929e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123458836776e-1 5.031970511251e-1 4.802136826685e-1 7.603183570112e-1 4.986160307151e-1 4.876217072330e-1 1.871381961934e-1 4.496220453846e-1 4.814295442832e-2 2.897550648384e-2 1.302298925198e-2 2.451593043177e-2 4.565421532418e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973971683830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974587006903e-1 5.871760280981e-1 4.196596765860e-1 5.490195914716e-1 3.966935406071e-1 5.050621212340e-1 2.891760827373e-1 5.543937011031e-1 4.973289349711e-2 4.273647376900e-2 7.136043169940e-2 6.387565789676e-2 4.762678443972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996590302363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978659267408e-1 5.827231607954e-1 3.772799286060e-1 6.087141102049e-1 4.064258780556e-1 5.103814175344e-1 2.880625405621e-1 5.399830039229e-1 6.099583332043e-2 6.614788907722e-2 5.041716403010e-2 5.765582436835e-2 4.993762514483e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023863080735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012359480096e-1 5.057705222840e-1 4.604909245026e-1 7.614639529351e-1 4.542656694418e-1 5.063155144785e-1 1.774190820158e-1 4.921319346603e-1 4.941306595416e-2 3.463994715974e-2 3.173326634432e-3 3.006164918158e-2 4.748154347780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991583386572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014509404514e-1 5.798833251685e-1 4.108498964366e-1 5.927279836752e-1 3.765842738144e-1 5.307853948515e-1 2.979222587623e-1 5.224240483830e-1 5.250859741218e-2 5.451049583122e-2 5.857811812472e-2 6.006633597729e-2 5.329171768333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981562643559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914167013018e-1 5.862608855010e-1 3.820672576032e-1 5.570589768943e-1 4.259196914233e-1 5.423612596699e-1 3.062613830802e-1 5.052259312586e-1 4.670151595016e-2 6.513028898580e-2 6.796183623572e-2 5.107460705167e-2 5.412230860319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019754287527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008331257959e-1 5.050030391895e-1 4.616277175694e-1 7.699779809574e-1 4.539549428930e-1 4.800180310742e-1 1.767483253663e-1 5.090424195647e-1 4.635877601979e-2 2.716643812952e-2 4.658332103622e-3 3.524594765913e-2 4.911921120430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995034916681e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798372519330e-1 5.167770252891e-1 4.573428256756e-1 7.549946633905e-1 4.412555209253e-1 4.945713724160e-1 1.794378457537e-1 5.062524366471e-1 4.748712806007e-2 3.069793985437e-2 3.407390281496e-3 3.643649882867e-2 4.653701762554e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977137590481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894615189463e-1 5.896055938572e-1 3.941114502837e-1 5.517724793410e-1 4.193378663348e-1 5.438150357858e-1 2.957790287630e-1 5.155964583864e-1 4.688214483058e-2 5.933475665586e-2 6.985232926912e-2 4.969380417994e-2 5.189512384724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997055540631e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022951599645e-1 5.792472170759e-1 3.941166024239e-1 6.061486444087e-1 3.952863002105e-1 5.349797944452e-1 2.896470690531e-1 5.136301883214e-1 5.202367180544e-2 5.943685693525e-2 5.474218544714e-2 5.890005479668e-2 5.660179574309e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018913625689e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022705324443e-1 5.033863423723e-1 4.874383901941e-1 7.598358358008e-1 4.514512055513e-1 4.553640951301e-1 1.862645570889e-1 5.124171802862e-1 4.539404375373e-2 2.541294021311e-2 6.666163961671e-3 3.508572345126e-2 4.792661544132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995408362485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850892408462e-1 5.155235787363e-1 4.523396546552e-1 7.531302253714e-1 4.493959729139e-1 4.950379541345e-1 1.786678073770e-1 5.035727854949e-1 4.664728764672e-2 3.175033001010e-2 3.685248145601e-3 3.357096222088e-2 4.699731493247e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975147663736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865378562724e-1 5.910604945976e-1 4.061139872732e-1 5.567700595671e-1 3.927186714408e-1 5.376056418910e-1 2.997570292499e-1 5.260053129982e-1 4.839511180085e-2 5.712230774296e-2 6.851459661335e-2 5.373362801909e-2 5.081296626959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027182521760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026422033845e-1 5.076479107757e-1 4.308978886980e-1 7.742098928164e-1 5.060123164841e-1 5.219374267819e-1 1.721655993837e-1 4.516909948203e-1 4.907761330720e-2 3.238385874262e-2 8.885807063201e-3 2.315478103335e-2 4.647622846914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995573034617e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782684668298e-1 5.177289931796e-1 4.554932899279e-1 7.469329049843e-1 4.403165406760e-1 5.067600370811e-1 1.849697707316e-1 4.986049296402e-1 4.984862286717e-2 3.614390431853e-2 2.929202629618e-3 3.230316853326e-2 4.527320321795e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989873362132e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777752130343e-1 5.188486670011e-1 4.478433922400e-1 7.523756955170e-1 4.430080408034e-1 5.038011560493e-1 1.773789263954e-1 5.055826287007e-1 4.758240948663e-2 3.303143348396e-2 2.946710467977e-3 3.321590697378e-2 4.648318197886e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035772726862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187478223122e-1 4.965253107464e-1 4.785734870834e-1 7.465237533156e-1 4.859436543471e-1 4.834738479424e-1 2.042557954362e-1 4.623773910367e-1 4.767316102093e-2 2.588243934468e-2 1.383522782770e-2 2.752627501057e-2 4.443456143816e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985421418845e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848418010952e-1 5.873360093193e-1 3.883728881155e-1 5.884335809149e-1 3.975116845020e-1 5.364246194959e-1 3.018598648426e-1 5.124664134711e-1 5.054252018200e-2 6.305458229129e-2 5.794771159739e-2 5.881844598362e-2 5.781129703411e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021567266439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044201147501e-1 5.034952403021e-1 4.714476279928e-1 7.635734110396e-1 4.586442906251e-1 4.701986192250e-1 1.817664959380e-1 5.060368815326e-1 4.588506368660e-2 2.687982283868e-2 5.286221418555e-3 3.514198693032e-2 4.879149015911e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017247964087e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992606812849e-1 5.052258373944e-1 4.674590108689e-1 7.553414839177e-1 4.470734325736e-1 4.924526441602e-1 1.920534824932e-1 4.964131866997e-1 4.793155414927e-2 3.063916442197e-2 6.171137720977e-3 3.132871700355e-2 4.589763139819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011190087227e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921508608892e-1 5.095511562165e-1 4.605784374405e-1 7.508042304198e-1 4.509117939214e-1 4.940105115652e-1 1.972565060662e-1 4.925123808616e-1 4.785482112783e-2 3.072407940877e-2 7.834342649010e-3 3.101305130104e-2 4.598791536023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991977620490e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.993083151692e-1 5.793356619323e-1 4.069070214249e-1 5.793200042268e-1 3.989006592022e-1 4.738337810092e-1 3.027485155127e-1 5.643508446560e-1 5.276344969069e-2 4.804563109712e-2 6.858873333353e-2 6.675399912444e-2 5.112100411115e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995306436526e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052231135979e-1 5.768370257579e-1 3.939180298979e-1 6.055596468077e-1 4.070358564045e-1 4.754777505063e-1 2.935592816004e-1 5.530005290622e-1 5.642212443838e-2 5.519802443239e-2 5.939023753708e-2 6.256806545174e-2 5.111675103173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008798096502e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.923965059523e-1 5.094546394257e-1 4.581204219983e-1 7.512303446618e-1 4.480602810207e-1 4.986985131355e-1 1.949853219983e-1 4.918568585477e-1 4.839342826692e-2 3.274953981165e-2 6.336316970591e-3 3.080816568988e-2 4.570775902254e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014333796317e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886518310983e-1 5.133442679045e-1 4.696473620816e-1 7.542310104139e-1 4.453487568540e-1 4.766675450141e-1 1.851504674225e-1 5.191978714095e-1 4.590659923672e-2 2.586372268635e-2 5.672430674191e-3 3.575264062353e-2 4.889929089778e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998469632255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761381257461e-1 5.201742440362e-1 4.324827427116e-1 7.551807895568e-1 4.490128929037e-1 5.112143873115e-1 1.802802020602e-1 5.063302716927e-1 4.718033028432e-2 3.399426639159e-2 2.974707666289e-3 3.494002816257e-2 4.856664373169e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994643504776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766557642792e-1 5.198940162997e-1 4.474978152718e-1 7.517430226504e-1 4.434843245025e-1 4.991098068098e-1 1.814203858137e-1 5.079114773717e-1 4.650234019665e-2 3.366582283793e-2 3.698197491323e-3 3.460338838960e-2 4.845714286184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017965420368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970736409243e-1 5.068784746170e-1 4.671443011288e-1 7.620955668366e-1 4.474526211711e-1 4.784903529382e-1 1.830402370664e-1 5.141342849811e-1 4.608846432884e-2 2.650483999145e-2 5.525676065471e-3 3.491186125225e-2 4.862509906669e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994333363913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774951438043e-1 5.196945259373e-1 4.466760976988e-1 7.535468121665e-1 4.439462793554e-1 5.066143157970e-1 1.773702430500e-1 5.041821721552e-1 4.817595270920e-2 3.401956727913e-2 2.411346725355e-3 3.337239260495e-2 4.682851463036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993130406008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763417486301e-1 5.196497884986e-1 4.456720266105e-1 7.515830683258e-1 4.392791813007e-1 5.034994026110e-1 1.798681775220e-1 5.122668224146e-1 4.751248861604e-2 3.332757679022e-2 2.742989514225e-3 3.388928872798e-2 4.749784644631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998246523144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788813472858e-1 5.177551705155e-1 4.493960470788e-1 7.617608613969e-1 4.458619851485e-1 5.005467698818e-1 1.750956550941e-1 5.045034447397e-1 4.690717423985e-2 3.307095007037e-2 2.369443494709e-3 3.470752748423e-2 4.739014671410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997118015276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813235785564e-1 5.170810925039e-1 4.454874280982e-1 7.616380343251e-1 4.427234659465e-1 5.060587450829e-1 1.713504045282e-1 5.080271118072e-1 4.678591962844e-2 3.271648863252e-2 1.733326013481e-3 3.428403202345e-2 4.790838813007e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020198386124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997405589301e-1 5.053757626207e-1 4.671798405788e-1 7.585432879813e-1 4.620466826212e-1 5.012484768889e-1 1.835691062096e-1 4.786178953015e-1 4.951955832380e-2 3.512390689716e-2 5.968728596481e-3 2.808312917693e-2 4.518145199759e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993575335346e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770498746814e-1 5.184771347454e-1 4.365684110743e-1 7.514460194185e-1 4.572540999767e-1 5.115962961057e-1 1.822515043936e-1 4.945134052711e-1 4.698205113149e-2 3.590014340767e-2 3.472687383884e-3 3.088210211879e-2 4.718160563743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017641907623e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992522792174e-1 5.057544560644e-1 4.529006410662e-1 7.506614472667e-1 4.843429645249e-1 5.070704507896e-1 1.913062399673e-1 4.652744292440e-1 4.757698039814e-2 3.314879182197e-2 7.280764611631e-3 2.731829144090e-2 4.575417121027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995691898435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008533672826e-1 5.807202536475e-1 3.861282409981e-1 6.078798876321e-1 3.951322676621e-1 5.112644425050e-1 2.924425278490e-1 5.397943367037e-1 6.074365241167e-2 6.546135077719e-2 5.190785693820e-2 5.306332889605e-2 5.030038513129e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014786649754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947569148549e-1 5.099602941324e-1 4.610183621961e-1 7.531032729593e-1 4.612090655888e-1 5.030789681678e-1 1.847565273466e-1 4.848067424975e-1 4.806098470926e-2 3.381000111328e-2 5.972336670470e-3 2.756905347985e-2 4.668412603785e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985031254649e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.929943562659e-1 5.840920636958e-1 4.053750659507e-1 5.805424752235e-1 3.969050530284e-1 5.048738264083e-1 2.908259323488e-1 5.490117540391e-1 5.488477463523e-2 5.465769091596e-2 6.176857731084e-2 6.184732846490e-2 4.725235636167e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994399546193e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052033522805e-1 5.787531390257e-1 4.124107761277e-1 5.917798197200e-1 3.926493053026e-1 5.049237523524e-1 2.892566655242e-1 5.414032608000e-1 5.534538480739e-2 5.627134275067e-2 6.102109413538e-2 5.770982211385e-2 4.767183125281e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018482353946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010648973201e-1 5.039298661440e-1 4.603958309519e-1 7.534590212788e-1 4.847751242097e-1 4.983064570994e-1 1.915882249078e-1 4.646359458154e-1 4.710767395502e-2 3.136886103341e-2 8.141370832168e-3 2.811558202121e-2 4.559349837719e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993322531801e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830942080338e-1 5.164208007898e-1 4.494686992956e-1 7.571657579937e-1 4.433016715946e-1 5.016239241375e-1 1.741567998756e-1 5.074559698855e-1 4.720418307845e-2 3.128474942697e-2 2.645340278651e-3 3.234503831249e-2 4.715538909851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993831025917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797743404580e-1 5.176049856206e-1 4.380502320266e-1 7.532880928899e-1 4.515413824320e-1 5.061332430739e-1 1.801258965214e-1 5.037924532124e-1 4.599737731909e-2 3.283124897697e-2 3.082112499586e-3 3.307089197523e-2 4.853876891136e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994947085763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809096353689e-1 5.180583716299e-1 4.415140303764e-1 7.534221021211e-1 4.537780711489e-1 5.031898495333e-1 1.768639941924e-1 5.033669525113e-1 4.581942563712e-2 3.306263476617e-2 2.961999859376e-3 3.309797960641e-2 4.890203901162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994350514535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800389850207e-1 5.176236803955e-1 4.491307942435e-1 7.554604270499e-1 4.441496482734e-1 5.054909695470e-1 1.763534553855e-1 5.019274781675e-1 4.812093166180e-2 3.362332695329e-2 2.661739271012e-3 3.328838581561e-2 4.648069275023e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994269285705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835905436085e-1 5.158605406566e-1 4.495154248564e-1 7.604914085868e-1 4.453298150967e-1 4.982345783813e-1 1.727965057539e-1 5.072300382973e-1 4.655538066967e-2 3.198804416352e-2 2.346876440818e-3 3.265427996564e-2 4.767584922792e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995522020559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822914845411e-1 5.166923949912e-1 4.449669007851e-1 7.600929806396e-1 4.491997813202e-1 5.065323928980e-1 1.721296655450e-1 5.027515025707e-1 4.743982048791e-2 3.224382507814e-2 1.882912337509e-3 3.211849212422e-2 4.717986724029e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994854910889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808631388709e-1 5.167396883193e-1 4.483869886439e-1 7.578113957570e-1 4.464168712407e-1 5.029041364685e-1 1.762829004222e-1 5.020691025512e-1 4.768568767050e-2 3.294128982303e-2 2.321945071403e-3 3.369715664922e-2 4.673460940178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018528692634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984939423802e-1 5.076965255690e-1 4.753706098394e-1 7.598818233011e-1 4.496419353630e-1 4.696689726235e-1 1.808585915309e-1 5.149352578825e-1 4.559195997905e-2 2.558923089528e-2 4.962822556914e-3 3.660720840759e-2 4.922981230550e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997181150734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780569175313e-1 5.186865730565e-1 4.459582566580e-1 7.543018248624e-1 4.484617450415e-1 5.058600877241e-1 1.785789516385e-1 5.027483668127e-1 4.807065710871e-2 3.344796172279e-2 2.681790625223e-3 3.377724934254e-2 4.655076860960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995805971604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814806226156e-1 5.167126408476e-1 4.496527577235e-1 7.593312956810e-1 4.436936800689e-1 5.026451997866e-1 1.748997720274e-1 5.035153219381e-1 4.802061563303e-2 3.381492947133e-2 2.331446888394e-3 3.306542638929e-2 4.664226253301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019706636705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990828806667e-1 5.070912491428e-1 4.487310184406e-1 7.632154602664e-1 4.815051105337e-1 5.035695830556e-1 1.801967413985e-1 4.748658223750e-1 4.759331627929e-2 3.365829187592e-2 5.310708406533e-3 2.779444762943e-2 4.709200663429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992749728895e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980654354320e-1 5.839271853427e-1 3.921271721205e-1 5.851447634054e-1 4.078528135568e-1 5.391544834165e-1 2.909464929796e-1 5.123629517019e-1 4.926247157082e-2 6.209867148135e-2 6.109518577249e-2 5.653104135414e-2 5.418106076095e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997203781869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761917109457e-1 5.190323068810e-1 4.495049048669e-1 7.575205245370e-1 4.429685786345e-1 4.999066937425e-1 1.802318966303e-1 5.057464460405e-1 4.753310447325e-2 3.385332237060e-2 2.450749427057e-3 3.517907155319e-2 4.708447176652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008135914912e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889025031460e-1 5.134442844096e-1 4.663220068130e-1 7.587837292663e-1 4.414922960141e-1 4.747381581068e-1 1.804531836967e-1 5.223636154398e-1 4.603180621334e-2 2.594575509054e-2 5.119786929182e-3 3.521655449415e-2 4.932223529272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973920158639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926225781478e-1 5.882333585601e-1 3.910187816353e-1 5.820852986898e-1 3.861484414488e-1 5.486796661174e-1 2.805517781096e-1 5.267379555131e-1 5.036096234072e-2 5.721872049572e-2 6.073640663128e-2 5.734051609082e-2 5.218569485897e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036340498181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150392633392e-1 4.984257743866e-1 4.721457831398e-1 7.738849935813e-1 4.722360864753e-1 4.728803708188e-1 1.770310126708e-1 4.946524409339e-1 4.634298949873e-2 2.708805940683e-2 8.434027920670e-3 2.950552398920e-2 4.867417201963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020549855998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952444602265e-1 5.089435859431e-1 4.466451774193e-1 7.697909490137e-1 4.668648052314e-1 5.021170314826e-1 1.738036577268e-1 4.914627483112e-1 4.742789976046e-2 3.636233398963e-2 4.371628701329e-3 2.959898341858e-2 4.791659477350e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006011065080e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826743708208e-1 5.139751043822e-1 4.437276348607e-1 7.737338406339e-1 4.527335498143e-1 5.006096930651e-1 1.718148545175e-1 5.007529233279e-1 4.660496692194e-2 3.439997721906e-2 1.572897244614e-3 3.568084805328e-2 4.773040421851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000206656883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793345568245e-1 5.165899050518e-1 4.476817098972e-1 7.538201974187e-1 4.541911210994e-1 4.987470694743e-1 1.818620717371e-1 5.000247184760e-1 4.664233947006e-2 3.515863489887e-2 2.706502383062e-3 3.589100220383e-2 4.755682794796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992929789462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779394159647e-1 5.193231713897e-1 4.462211669586e-1 7.518137463058e-1 4.439399388447e-1 5.084686739396e-1 1.788900069570e-1 5.007297503439e-1 4.908364934504e-2 3.383182671190e-2 2.417302118789e-3 3.414801963880e-2 4.612312094294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985039919522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902604977512e-1 5.866269490761e-1 3.866880368533e-1 5.846857793848e-1 3.968714824301e-1 5.465369351507e-1 2.915082794503e-1 5.193296545581e-1 4.987144222103e-2 6.195612383077e-2 6.154665531255e-2 5.486710816715e-2 5.429097533536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980589376449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947491687640e-1 5.852667463068e-1 3.941609688984e-1 5.849313411186e-1 3.894693816782e-1 5.436060523989e-1 2.879932545875e-1 5.208903092395e-1 5.071751345052e-2 5.790012916288e-2 6.177870829939e-2 5.691832215303e-2 5.220748039128e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013753901645e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936989786424e-1 5.104550793410e-1 4.744086761101e-1 7.584802067997e-1 4.465677436304e-1 4.676500664329e-1 1.829923029988e-1 5.185061594251e-1 4.588896609388e-2 2.542829249291e-2 5.752008721093e-3 3.515143617621e-2 4.877398478057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996785053778e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803476629594e-1 5.173445484393e-1 4.479235326928e-1 7.561527071752e-1 4.478277104648e-1 5.031888092115e-1 1.775246216694e-1 5.027296466798e-1 4.778542524269e-2 3.311310611034e-2 2.452490905225e-3 3.369582158623e-2 4.669897064097e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997317637369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788438863225e-1 5.188666609705e-1 4.413198585559e-1 7.564495963064e-1 4.443100175518e-1 5.082031703876e-1 1.763623388949e-1 5.089727469532e-1 4.720802245095e-2 3.296645751227e-2 2.012221492137e-3 3.339161330382e-2 4.841104666691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011666307229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921463572086e-1 5.105908919992e-1 4.427610098813e-1 7.537718982642e-1 4.755915565200e-1 5.109164516432e-1 1.848670952141e-1 4.799767515330e-1 4.762989319530e-2 3.328397710731e-2 5.770986310254e-3 2.749600634805e-2 4.686343200497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994670091166e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799243564484e-1 5.179183524804e-1 4.496636356358e-1 7.551895252886e-1 4.403767638904e-1 5.066873502891e-1 1.761160398798e-1 5.044741761761e-1 4.842227566152e-2 3.349113608976e-2 2.516755017497e-3 3.337769065744e-2 4.651203365156e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994558280720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833624321083e-1 5.170225241093e-1 4.417903528469e-1 7.510792773355e-1 4.568711268036e-1 5.016072273111e-1 1.792706254759e-1 5.003573818353e-1 4.546519612348e-2 3.291346277922e-2 3.565201645447e-3 3.262217998569e-2 4.863129236043e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975669390656e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938682114158e-1 5.873161813544e-1 4.293006728860e-1 5.495362987739e-1 3.850230728707e-1 4.980642189360e-1 2.946885302660e-1 5.608144053365e-1 5.015426054621e-2 4.365875497302e-2 7.208483591522e-2 6.438618960372e-2 4.677375777838e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017943998850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911139280994e-1 5.133890620204e-1 4.665958832162e-1 7.577683164483e-1 4.699743093451e-1 4.958844511292e-1 1.822912325214e-1 4.794217601168e-1 4.751273324162e-2 3.226194347435e-2 7.027309052391e-3 2.775572858402e-2 4.694734160082e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998380726995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777419790203e-1 5.193927846389e-1 4.469385077288e-1 7.579324630919e-1 4.451110560100e-1 5.042504790952e-1 1.765411014755e-1 5.063538480341e-1 4.769768946120e-2 3.396624748925e-2 2.396370610601e-3 3.257589295466e-2 4.748230738426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002013588793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827871214374e-1 5.148328817543e-1 4.560650560346e-1 7.601615004214e-1 4.430919761485e-1 4.969544801190e-1 1.813194921085e-1 5.026020092458e-1 4.748034477778e-2 3.364677675399e-2 3.696300360342e-3 3.322390388945e-2 4.615174574173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995393005634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786319272903e-1 5.177687817819e-1 4.438352772304e-1 7.540630600223e-1 4.539646215539e-1 5.041969070981e-1 1.804440921585e-1 4.971892657326e-1 4.719241065734e-2 3.500712390622e-2 3.251582528624e-3 3.290079075036e-2 4.694716492314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020212832008e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961838344306e-1 5.072059923529e-1 4.633481105751e-1 7.721708802876e-1 4.511132317199e-1 5.027274576870e-1 1.758688642173e-1 4.883977215774e-1 4.969085640426e-2 3.352615905731e-2 5.191932378554e-3 2.898017186215e-2 4.580761945819e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002353759190e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833728919369e-1 5.157711435598e-1 4.536781544060e-1 7.640245362949e-1 4.418272122235e-1 5.059676685571e-1 1.711152783212e-1 5.007914621405e-1 4.948872761176e-2 3.662493080096e-2 1.695223883093e-3 3.253256436928e-2 4.546396508498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997247996101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773333686198e-1 5.188239968865e-1 4.509955614576e-1 7.553988947853e-1 4.483596894002e-1 4.968449267754e-1 1.783891495405e-1 5.059523797657e-1 4.649418381569e-2 3.460049774304e-2 3.263383840848e-3 3.308326022760e-2 4.770870324279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016562079815e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932519558428e-1 5.099619585499e-1 4.461324652621e-1 7.593212172664e-1 4.784573057170e-1 5.079999221273e-1 1.821685474335e-1 4.777389861331e-1 4.779596544200e-2 3.390108857006e-2 5.667686327853e-3 2.703565116910e-2 4.712932997427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999376840089e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812493685744e-1 5.170876560461e-1 4.453572789567e-1 7.638620530028e-1 4.505401048351e-1 5.013140018002e-1 1.732951805376e-1 5.030735385986e-1 4.675027047798e-2 3.348307313889e-2 1.808522913258e-3 3.350506766487e-2 4.805072354229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997887382731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836975285623e-1 5.149509363427e-1 4.437675504725e-1 7.647771370451e-1 4.523915270529e-1 5.020521241066e-1 1.725564272837e-1 5.015987638705e-1 4.660982115993e-2 3.289344746485e-2 2.322480480530e-3 3.293666977951e-2 4.733296910963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997786149756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806984746207e-1 5.169667173280e-1 4.471882286586e-1 7.535439155954e-1 4.431083734079e-1 5.031215194332e-1 1.808889379380e-1 5.084325890956e-1 4.740970336335e-2 3.157109163065e-2 3.106579347537e-3 3.460072725409e-2 4.714929208286e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988674666284e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937955416278e-1 5.852937086681e-1 3.952285042784e-1 5.940015241434e-1 3.855130155850e-1 5.417070133334e-1 2.878652667734e-1 5.224232236588e-1 5.128176909738e-2 5.949946436990e-2 5.826320326007e-2 5.961852739322e-2 5.418390409506e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975101160184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947728883524e-1 5.860488195794e-1 3.804716028737e-1 5.810447421941e-1 3.993812098799e-1 5.508456436984e-1 2.833810313796e-1 5.223678108327e-1 4.863570211682e-2 6.058719401713e-2 6.355974031699e-2 5.133530219729e-2 5.266947274605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013978091935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915562291210e-1 5.105883049070e-1 4.622271731414e-1 7.672774288453e-1 4.484075638551e-1 4.796344626162e-1 1.762635814581e-1 5.171141298421e-1 4.632958504115e-2 2.636719571218e-2 4.174304461600e-3 3.452098063525e-2 4.951715229880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996393037747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767312413367e-1 5.190626823361e-1 4.518091270514e-1 7.517542042885e-1 4.417836783807e-1 4.986066878913e-1 1.811422798810e-1 5.087362103404e-1 4.738146901323e-2 3.472519453830e-2 2.953724003704e-3 3.468732870635e-2 4.701920997940e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022362215739e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994385343577e-1 5.066618679497e-1 4.654642071232e-1 7.642246807505e-1 4.569610450469e-1 4.770171527863e-1 1.778103521085e-1 5.111979196663e-1 4.614277832644e-2 2.632470404053e-2 4.127386599645e-3 3.709005721586e-2 4.990152976712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016656622510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967122891689e-1 5.086218057026e-1 4.439805515780e-1 7.646836046939e-1 4.701004427831e-1 5.096049883050e-1 1.770092638248e-1 4.836344721566e-1 4.875259844527e-2 3.348838030527e-2 3.825888489078e-3 2.914707684430e-2 4.709526021268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997238841130e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794485343598e-1 5.173722006999e-1 4.504128520625e-1 7.619244724659e-1 4.406224456300e-1 5.039474508766e-1 1.761772566471e-1 5.036917235996e-1 4.837831432818e-2 3.418396833738e-2 2.236286549685e-3 3.281009089803e-2 4.603324467526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997676311344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783504106918e-1 5.182510713858e-1 4.425242956709e-1 7.631009290877e-1 4.481688380571e-1 5.034231235008e-1 1.722977077439e-1 5.075280407811e-1 4.684082624867e-2 3.467500844765e-2 1.686692942603e-3 3.270759891416e-2 4.812176787166e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982746966088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859327192941e-1 5.877204541316e-1 3.965444600380e-1 5.851418470136e-1 3.851406968677e-1 5.384310993171e-1 2.964256627191e-1 5.228923193430e-1 5.124853669799e-2 6.029409845125e-2 5.988930086391e-2 5.906249229664e-2 5.402327905429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014019899527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960291139355e-1 5.082712345106e-1 4.525854398678e-1 7.529816177093e-1 4.681093319853e-1 5.013956439324e-1 1.853930806273e-1 4.865487842910e-1 4.748409329130e-2 3.285361539026e-2 5.525150535895e-3 2.934948754337e-2 4.749330590706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992810033985e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773088600057e-1 5.194988521881e-1 4.452229898534e-1 7.546172500553e-1 4.447839441982e-1 5.057460941875e-1 1.779794862642e-1 5.046241812928e-1 4.792237436808e-2 3.317057772803e-2 2.557277162755e-3 3.267496644409e-2 4.670318023715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993343705283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766765715737e-1 5.189579061890e-1 4.497380447374e-1 7.536795532097e-1 4.362832279181e-1 5.024497669541e-1 1.804336710357e-1 5.117407078303e-1 4.792274384028e-2 3.259428613821e-2 2.686077727902e-3 3.329829514240e-2 4.688285298653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017691718484e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964281257624e-1 5.078514985970e-1 4.454109732284e-1 7.560810393962e-1 4.779205589889e-1 5.079213857474e-1 1.859115458378e-1 4.786051005775e-1 4.746768712793e-2 3.362187582742e-2 6.377497968391e-3 2.699173954719e-2 4.710268987747e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976022696795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871805355733e-1 5.884347084547e-1 3.824774794783e-1 5.721284014880e-1 4.018412349395e-1 5.496611458341e-1 2.943161018299e-1 5.203223395991e-1 4.892914854453e-2 6.079694562624e-2 6.515326643427e-2 5.274365915811e-2 5.203772983498e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014711613065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926524851142e-1 5.107452662707e-1 4.647512471997e-1 7.587529386714e-1 4.474616461858e-1 4.808103263316e-1 1.797682857876e-1 5.177414384724e-1 4.630339678817e-2 2.630257828767e-2 5.051685367339e-3 3.547249189247e-2 4.889782669595e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997124690819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795006817852e-1 5.182830307752e-1 4.427244807691e-1 7.557600699200e-1 4.424415951251e-1 5.069019511230e-1 1.795258070997e-1 5.056590425405e-1 4.814470038980e-2 3.309342373873e-2 3.030376186812e-3 3.486000861549e-2 4.719952274983e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994152534924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787049857342e-1 5.185071258045e-1 4.437515941747e-1 7.586582305253e-1 4.487097160854e-1 5.073540950800e-1 1.734127968238e-1 5.036399078008e-1 4.741713764254e-2 3.234041965846e-2 2.028801798530e-3 3.244014937388e-2 4.718757442174e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999960671233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814880790334e-1 5.167224754207e-1 4.503685892182e-1 7.551971356796e-1 4.477912049158e-1 4.988420752411e-1 1.806657834557e-1 5.052768266876e-1 4.660951471572e-2 3.225364357440e-2 3.348415491665e-3 3.360512942374e-2 4.779179837552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998988625316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827933415304e-1 5.156376424131e-1 4.543818160190e-1 7.544694958318e-1 4.444076503805e-1 4.945317953083e-1 1.806598062558e-1 5.067226116345e-1 4.710947662851e-2 3.203157555516e-2 3.985581351726e-3 3.518991201930e-2 4.706792038829e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017628583640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993699036134e-1 5.058077988151e-1 4.888392301375e-1 7.439095889666e-1 4.508575703263e-1 4.550622197020e-1 1.965494896540e-1 5.159615083707e-1 4.475569264991e-2 2.435412196806e-2 8.364616056674e-3 3.609565648582e-2 4.770118689354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992216518900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796514820886e-1 5.182236919662e-1 4.407626475698e-1 7.509723788469e-1 4.490707482623e-1 5.033266155670e-1 1.786107885859e-1 5.066670159026e-1 4.590173949690e-2 3.268898234974e-2 2.645844925893e-3 3.455403303559e-2 4.914055030270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995216082471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812771562537e-1 5.172170804100e-1 4.501292324079e-1 7.600440223282e-1 4.429183099001e-1 5.022340949541e-1 1.728393273010e-1 5.068314717573e-1 4.755971847630e-2 3.174288784230e-2 2.314240675775e-3 3.310413360536e-2 4.700440655900e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997632389513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838267249431e-1 5.147655838280e-1 4.550310204351e-1 7.549973216498e-1 4.481462482741e-1 4.960472890956e-1 1.809849748002e-1 5.005882981100e-1 4.737360999471e-2 3.127115836272e-2 4.213168363077e-3 3.424784970818e-2 4.613914194849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996876160238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838569926016e-1 5.154837090104e-1 4.493556841426e-1 7.543625967424e-1 4.486471491446e-1 4.982902331918e-1 1.805082396236e-1 5.045435469523e-1 4.665085595574e-2 3.062684820643e-2 4.246419089108e-3 3.322420829080e-2 4.707967728664e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001548736168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221190327557e0 3.969975506012e-1 1.182885130410e0 1.138747532505e0 1.872343542765e0 1.373815112542e-1 7.507760137873e-2 -7.076671486316e-2 5.375788100335e-3 1.665202362657e-2 1.245215740042e-2 9.564177170920e-3 3.648108261297e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992858921614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215559457585e0 3.998451846799e-1 1.697771752847e0 1.128907765228e0 1.352126144581e0 -1.504947709716e-2 7.509092874844e-2 9.103934714099e-2 4.052746076134e-3 1.120104979898e-2 1.267427259979e-2 1.479089946231e-2 4.848849964482e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986286444397e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206688164114e0 4.057125475331e-1 1.702001103534e0 1.125812175661e0 1.345050381934e0 -1.484953011495e-2 7.516996760823e-2 9.327931795373e-2 3.850479682955e-3 1.136428592214e-2 1.268254836629e-2 1.497980870242e-2 4.545193498993e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991749041790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204909500050e0 4.060973557918e-1 1.162016556834e0 1.140029276072e0 1.874412819526e0 1.463135825331e-1 7.796206375770e-2 -6.820320981570e-2 5.111623258726e-3 1.736689726951e-2 1.250964584745e-2 9.835018474659e-3 3.387912190468e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996655019655e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228831570365e0 3.931228129411e-1 1.696202862583e0 1.135091803111e0 1.350888857740e0 -1.537905187023e-2 7.486850006912e-2 8.617192119600e-2 3.908359031987e-3 1.108974224415e-2 1.247376376712e-2 1.469578111251e-2 4.688097364514e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988708918772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208312075048e0 4.038768055375e-1 1.692096996860e0 1.129025808900e0 1.349377034157e0 -1.159776975120e-2 7.561889212473e-2 9.418922214184e-2 4.145443959070e-3 1.124637055986e-2 1.282100339569e-2 1.480796740608e-2 4.789068433517e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997564464620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230911292465e0 3.922302558610e-1 1.171774076882e0 1.145167427168e0 1.867166857076e0 1.386948152652e-1 7.294662637943e-2 -6.807424081821e-2 5.089499897674e-3 1.611313883207e-2 1.267980887820e-2 9.021395497062e-3 3.843511237355e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995079048240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220737282688e0 3.992878175902e-1 1.662481031550e0 1.125119155801e0 1.394949394912e0 -6.579327294812e-3 7.542835218398e-2 7.595974284987e-2 3.743443923956e-3 1.139297177697e-2 1.246625002748e-2 1.533615955003e-2 4.756772681399e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952002858111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160576714856e0 4.306976316605e-1 1.124283131178e0 1.112679606212e0 1.841805922669e0 1.888353915994e-1 8.746777264616e-2 -4.589738866891e-2 5.360657395166e-3 1.737533494179e-2 1.507348685739e-2 9.556411576098e-3 4.188185188625e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982777878041e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201548983871e0 4.091857167080e-1 1.664131441552e0 1.130136984854e0 1.362699372870e0 -3.036060932461e-3 7.921257730995e-2 9.024380108125e-2 4.091204622068e-3 1.143434321591e-2 1.254597991971e-2 1.552485693402e-2 5.058676036372e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980066532586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203409078297e0 4.083639422959e-1 1.674994808617e0 1.122225411740e0 1.365932999005e0 -6.327404075793e-3 7.668171978353e-2 8.721924950700e-2 3.883222902337e-3 1.139456474948e-2 1.262905130748e-2 1.507456213005e-2 4.585326327620e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982012617060e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.202005245772e0 4.081087301310e-1 1.705490453920e0 1.115416224200e0 1.335408088129e0 -1.223174050815e-2 7.823399022576e-2 1.011307538307e-1 4.163504336281e-3 1.123215121116e-2 1.310276145364e-2 1.501708806400e-2 4.935366294541e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969560402891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186494853913e0 4.177798331573e-1 1.670371155168e0 1.119200174791e0 1.347893144346e0 -2.103362003847e-3 7.946085245343e-2 1.018501134342e-1 4.078506559854e-3 1.163287688093e-2 1.308067614597e-2 1.513209433522e-2 4.689483709476e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966165222582e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177167357859e0 4.222812055775e-1 1.674822732626e0 1.115606903252e0 1.339482830915e0 -2.469403542303e-4 8.012198586107e-2 1.078916858374e-1 4.053020249720e-3 1.154039181646e-2 1.359703514665e-2 1.512402047662e-2 4.722993318979e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001736835754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232327084602e0 3.915300222459e-1 1.692154522613e0 1.150612029653e0 1.354977428053e0 -1.661506242127e-2 7.031031850834e-2 8.014491912437e-2 3.904452394247e-3 1.097742665718e-2 1.222458093354e-2 1.442698223092e-2 4.762131159510e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975905604954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194823206773e0 4.116931525005e-1 1.147742062233e0 1.128381973567e0 1.852833021689e0 1.639172214646e-1 8.102033703787e-2 -5.396338950209e-2 5.308011743896e-3 1.697298597767e-2 1.375251772510e-2 9.253195043228e-3 4.171308701025e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983120880700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206974097353e0 4.052404876220e-1 1.167356934393e0 1.130093743857e0 1.852357992301e0 1.552258252274e-1 7.685374956719e-2 -5.947187334040e-2 5.332133672460e-3 1.652533794462e-2 1.335286453261e-2 9.221375307583e-3 4.058212262448e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964339838147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172851807890e0 4.243159815038e-1 1.668421202552e0 1.127368630099e0 1.328221752488e0 2.854792909054e-3 8.063482544266e-2 1.102048505394e-1 4.219726803068e-3 1.162249453998e-2 1.367237546361e-2 1.513745340907e-2 4.813944507543e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.745685865807e-3" y3="-8.744856776989e-3" z3="-3.396183439829e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191904489286e0" y3="6.995047640415e-1" z3="-1.498448315882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155518848433e0" y3="2.147671885115e0" z3="-4.026690623408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.436213350523e-2" y3="2.896172215747e0" z3="-7.462359342204e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514843626962e0" y3="8.246006698828e-4" z3="3.038392082473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268284144640e0" y3="6.794587579362e-1" z3="-2.767345608080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277084166712e0" y3="2.199507295546e0" z3="-2.273412686128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516200698896e0" y3="2.874329951066e0" z3="8.386194622069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951611859372e0" y3="2.440127804859e-2" z3="9.682466121352e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710337758843e0" y3="7.251568369766e-1" z3="-6.154014174675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688424458637e0" y3="2.148774512156e0" z3="-7.090208092906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913690090307e0" y3="2.899559869943e0" z3="-2.430734381964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377215149746e0" y3="-6.781196317458e-3" z3="-2.147368784095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183259995542e0" y3="6.965192011687e-1" z3="-1.388077116450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219219712563e0" y3="2.150706182627e0" z3="-3.675424173790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403923905295e0" y3="2.879824054059e0" z3="5.704943525350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880638685649e0" y3="-7.776038030407e-3" z3="1.712366570228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651800268023e0" y3="6.877356686039e-1" z3="-1.845813070263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662972661293e0" y3="2.194700189898e0" z3="-5.740137381240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867641639774e0" y3="2.860451938501e0" z3="3.956836760684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230741243377e1" y3="1.684688934466e-3" z3="2.514893983111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106838386600e1" y3="7.098036473469e-1" z3="2.561888739975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106868389213e1" y3="2.147886517078e0" z3="3.607370980351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227910624284e1" y3="2.869149006468e0" z3="3.639519124011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471873827036e1" y3="2.301896559800e-2" z3="-7.786885894411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351730150934e1" y3="7.022416986247e-1" z3="8.371808506913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346904280976e1" y3="2.155966693633e0" z3="-1.004922445104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474251973764e1" y3="2.910525978367e0" z3="-1.909860557999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723962984826e1" y3="-2.304394375383e-2" z3="-4.026420747592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593373989079e1" y3="7.445900772672e-1" z3="-4.581504469764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599257865771e1" y3="2.175392112583e0" z3="-2.021658757048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719242686174e1" y3="2.842362493545e0" z3="-1.177808829148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969168902922e1" y3="2.972917715711e-2" z3="-4.945266567370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846550398982e1" y3="7.444912837572e-1" z3="-2.078591766881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842501503020e1" y3="2.122106132850e0" z3="-2.064447720717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965919216589e1" y3="2.888733944909e0" z3="-3.323201865322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599999314890e-2" y3="4.245162258338e0" z3="2.857781148239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233654042386e0" y3="4.956891638626e0" z3="3.385897981541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227208133880e0" y3="6.381454116110e0" z3="5.311514717727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.072827025889e-3" y3="7.093853620587e0" z3="5.679170660607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495218941432e0" y3="4.273996831293e0" z3="3.254968332980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255360944779e0" y3="4.977988278432e0" z3="4.256826803291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244616419193e0" y3="6.375626633611e0" z3="5.244709811662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477062076714e0" y3="7.111769158982e0" z3="4.009643554973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936396864907e0" y3="4.285225755627e0" z3="1.971723717293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719380076483e0" y3="4.976840819868e0" z3="3.706327915637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729779699185e0" y3="6.400565976439e0" z3="3.416490538704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927900714205e0" y3="7.070279222114e0" z3="1.017322667591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387781339352e0" y3="4.240695850044e0" z3="2.987251110732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149986247539e0" y3="4.961395995482e0" z3="2.790769352312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164031262013e0" y3="6.382973116932e0" z3="2.106778404310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389340855567e0" y3="7.050966450901e0" z3="1.162540674161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846722320524e0" y3="4.260565619442e0" z3="5.713045287115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613141301788e0" y3="4.958950692017e0" z3="4.825980152601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609870101587e0" y3="6.365352137383e0" z3="3.486337878631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849398581076e0" y3="7.056521119881e0" z3="2.885220962434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229878094335e1" y3="4.261982657803e0" z3="5.110066208124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107620352231e1" y3="4.975129093156e0" z3="6.302194451918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105810169400e1" y3="6.395820002160e0" z3="5.014137814002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230620049630e1" y3="7.120144036950e0" z3="4.157992767281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475463052150e1" y3="4.310274458084e0" z3="2.104422231680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354619536985e1" y3="4.987252555456e0" z3="4.365748295395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354344636628e1" y3="6.398960497051e0" z3="4.952994335942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477346483648e1" y3="7.099983459462e0" z3="3.960730406715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722098997184e1" y3="4.272990174358e0" z3="4.510891925129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598648823328e1" y3="4.991649058252e0" z3="1.813804142355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597865724607e1" y3="6.389958615784e0" z3="2.698269477689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719173464406e1" y3="7.134871075916e0" z3="-9.860916887835e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967909506954e1" y3="4.274997446862e0" z3="1.191101817827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843723588736e1" y3="4.939511722586e0" z3="1.495759299845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848734589472e1" y3="6.388554729452e0" z3="2.250409115659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969059907193e1" y3="7.108351869469e0" z3="4.048871727098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.399195051580e-2" y3="8.493740528284e0" z3="4.204076573787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222821198970e0" y3="9.225087748763e0" z3="4.067219181885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225465444651e0" y3="1.065908253474e1" z3="2.821072486876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.153418872672e-2" y3="1.138040650775e1" z3="6.247430091376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455159202873e0" y3="8.477378993573e0" z3="2.013625329600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199702680153e0" y3="9.168341032981e0" z3="1.603655095904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213986055817e0" y3="1.064055280420e1" z3="-2.189727042059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489643783109e0" y3="1.135981130816e1" z3="-5.343406671510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898290731225e0" y3="8.450646969970e0" z3="-3.711196918471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629494896957e0" y3="9.200711849132e0" z3="-2.730735080550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685279892399e0" y3="1.065491715752e1" z3="-8.233973546990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915356452568e0" y3="1.133961996694e1" z3="3.459990712474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416287602993e0" y3="8.464242717970e0" z3="-2.530559323718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157999595439e0" y3="9.222377094083e0" z3="-4.377391903528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153343383491e0" y3="1.064849882071e1" z3="-8.489747538876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362870652558e0" y3="1.131910129136e1" z3="8.243480118304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839780411170e0" y3="8.448160398915e0" z3="-1.648867000285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622258500381e0" y3="9.221615172209e0" z3="9.118326718271e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613795776140e0" y3="1.059486539186e1" z3="5.095505706859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857727878577e0" y3="1.131534489007e1" z3="8.193413369902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232605354701e1" y3="8.455157538528e0" z3="6.071454677361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111805017410e1" y3="9.188894955584e0" z3="-3.052449649270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108554215289e1" y3="1.064470728877e1" z3="-7.681422148433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228766927631e1" y3="1.134872770753e1" z3="6.994008458327e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479852069605e1" y3="8.501380596608e0" z3="1.626796943118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356667441997e1" y3="9.128925785865e0" z3="-2.177072836773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354844897200e1" y3="1.068494200355e1" z3="-2.907746256085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478051535987e1" y3="1.138162812380e1" z3="1.380730131936e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721741173515e1" y3="8.561734412770e0" z3="2.632782723301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598990354238e1" y3="9.242366748848e0" z3="1.630406118629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599336918007e1" y3="1.066960581474e1" z3="7.618088308148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722917666455e1" y3="1.134523752727e1" z3="1.773409871195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966536676907e1" y3="8.515596712021e0" z3="4.328636060249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842962050395e1" y3="9.235393516367e0" z3="3.712467818374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843103907867e1" y3="1.066125587052e1" z3="3.558547428635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967589304075e1" y3="1.136840633234e1" z3="3.349546933949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.081628897872e-3" y3="1.276223915776e1" z3="-4.182592616726e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203405947233e0" y3="1.350390168026e1" z3="1.831185069432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227739658261e0" y3="1.491288653270e1" z3="1.261732803435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.374000783312e-2" y3="1.565221584179e1" z3="-2.499109944800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493797635724e0" y3="1.275542825238e1" z3="1.355799521966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250717958428e0" y3="1.345718131165e1" z3="-2.894576932710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270038483865e0" y3="1.493696982528e1" z3="-3.151203386798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486890072134e0" y3="1.563645380471e1" z3="1.072070058247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914023344166e0" y3="1.275329815988e1" z3="1.989551119445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691715754572e0" y3="1.346929824049e1" z3="1.483619208907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682667201925e0" y3="1.490732047465e1" z3="2.111094131401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913196835898e0" y3="1.560634425116e1" z3="3.100813433658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372865140050e0" y3="1.274029852157e1" z3="2.470227789747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148874286203e0" y3="1.345705411940e1" z3="2.863575830056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151138590448e0" y3="1.487702262650e1" z3="3.084810791837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379849691739e0" y3="1.555394898562e1" z3="2.299504689560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848176627524e0" y3="1.272594446071e1" z3="1.755392613399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600591020424e0" y3="1.344417788631e1" z3="2.376481548886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583909007519e0" y3="1.485040537194e1" z3="1.955379624138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809794385127e0" y3="1.558938761195e1" z3="-1.371272258940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584856979e1" y3="1.274222010316e1" z3="2.130542525936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106671771307e1" y3="1.341741788843e1" z3="1.874014571634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109265731297e1" y3="1.484265392318e1" z3="-9.968447501912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233319209163e1" y3="1.557300566116e1" z3="7.353995524682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473289898753e1" y3="1.278159523734e1" z3="1.494026011167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352949381337e1" y3="1.347047145327e1" z3="2.314377758619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352439365467e1" y3="1.490657856816e1" z3="2.217632825084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477193081181e1" y3="1.563983077002e1" z3="2.930765684562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726173122268e1" y3="1.278448001415e1" z3="-4.093900142620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597192357006e1" y3="1.353293556034e1" z3="-2.678650366775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599620045266e1" y3="1.495092569110e1" z3="3.104428854241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721747645989e1" y3="1.563299358020e1" z3="3.946068984803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968540374428e1" y3="1.279261714159e1" z3="3.103322333461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848058580915e1" y3="1.351405732976e1" z3="2.821800048137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846185124882e1" y3="1.491140359363e1" z3="3.620018714384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969029186363e1" y3="1.562276347053e1" z3="3.305863039385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.582140483047e-3" y3="1.711127400416e1" z3="-1.906591779738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235446998265e0" y3="1.778420089533e1" z3="3.628462935650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222732081620e0" y3="1.919629812553e1" z3="3.379383783690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.672484604736e-2" y3="1.988757375770e1" z3="2.423869520759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472206729170e0" y3="1.703648422454e1" z3="2.895564673384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265623325058e0" y3="1.778252750411e1" z3="2.404439419820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260822492251e0" y3="1.916806846880e1" z3="2.974901240255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502664673702e0" y3="1.987902884557e1" z3="2.715423934911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900570936853e0" y3="1.701121323343e1" z3="3.182409421618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704453353608e0" y3="1.774005207632e1" z3="3.906075216145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716483080576e0" y3="1.916930732448e1" z3="3.273144419481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942799103593e0" y3="1.988738586546e1" z3="2.028718661206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400720462049e0" y3="1.698901627813e1" z3="-6.939819691372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119794481174e0" y3="1.773877432025e1" z3="-7.733120117549e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159310823455e0" y3="1.918492531245e1" z3="1.825432285970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380186365110e0" y3="1.986154184329e1" z3="1.357250983463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846533537374e0" y3="1.704119796510e1" z3="9.364449934055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638423284724e0" y3="1.774230342146e1" z3="1.365879187834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627073482796e0" y3="1.914106395478e1" z3="1.733068292550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857780314459e0" y3="1.984325901116e1" z3="2.256325085607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229544399864e1" y3="1.700187638566e1" z3="-2.053659115241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105697279696e1" y3="1.773023469729e1" z3="6.989256214049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108075378939e1" y3="1.913214940171e1" z3="1.982948360542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231441677784e1" y3="1.985794327947e1" z3="1.922369143552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479220481046e1" y3="1.703688227614e1" z3="2.232448124417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357814339938e1" y3="1.775224187008e1" z3="-1.409895526883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354388501568e1" y3="1.919003916185e1" z3="8.799740385953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475501322223e1" y3="1.988516789688e1" z3="2.534898076475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722277515909e1" y3="1.705168142136e1" z3="4.256721702976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599888104535e1" y3="1.775416416201e1" z3="2.995363555723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600340264726e1" y3="1.916794749277e1" z3="9.045132900348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721418284584e1" y3="1.984635356728e1" z3="2.004002889195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968338904556e1" y3="1.706221975917e1" z3="4.041157285569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844892327542e1" y3="1.776938712074e1" z3="4.256161500666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844140167814e1" y3="1.917617985766e1" z3="2.548974521288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966819755834e1" y3="1.989919582863e1" z3="2.024167621236e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.359462749067e-1" y3="1.654921794477e1" z3="-1.381305284189e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.693631535963e0" y3="1.732942046639e1" z3="-1.293355614880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299203058242e1" y3="1.737651305069e1" z3="-1.431789531305e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.345875849275e0" y3="1.418623521599e1" z3="-1.556429395977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042733528858e1" y3="1.517084026241e1" z3="-1.384755686158e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664531146615e1" y3="1.322421930870e1" z3="-1.287767971935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.131042376706e0" y3="9.750894104359e0" z3="-1.358682539920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901778903467e0" y3="8.803784942598e0" z3="-1.605855681461e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356639669501e1" y3="9.860420509211e0" z3="-1.467188212154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103914920718e0" y3="8.693388514082e0" z3="-1.561098227648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044897602270e1" y3="8.678834389118e0" z3="-1.488360287529e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789285305254e1" y3="6.806786754915e0" z3="-1.243577221406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.778850444831e0" y3="2.648896932298e0" z3="-1.609962876884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.548623654296e0" y3="2.659633181282e0" z3="-1.539057815418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393813912313e1" y3="2.625375943616e0" z3="-1.401937021527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279815796902e0" y3="1.462446063364e0" z3="-1.490980755935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777962232011e0" y3="1.517275152766e0" z3="-1.361835451337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657075174118e1" y3="2.553134218340e-1" z3="-1.661706439620e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0087,-.0087,-.0034;-1.1919,.6995,-.1498;-1.1555,2.1477,-.4027;.0344,2.8962,-.0075;2.5148,.0008,.0304;1.2683,.6795,-.2767;1.2771,2.1995,-.2273;2.5162,2.8743,.0839;4.9516,.0244,.0097;3.7103,.7252,-.0615;3.6884,2.1488,-.0709;4.9137,2.8996,-.2431;7.3772,-.0068,-.0215;6.1833,.6965,-.1388;6.2192,2.1507,-.3675;7.4039,2.8798,.057;9.8806,-.0078,.1712;8.6518,.6877,-.1846;8.663,2.1947,-.0574;9.8676,2.8605,.3957;12.3074,.0017,.2515;11.0684,.7098,.2562;11.0687,2.1479,.3607;12.2791,2.8691,.364;14.7187,.023,-.0779;13.5173,.7022,.0837;13.469,2.156,-.1005;14.7425,2.9105,-.191;17.2396,-.023,-.4026;15.9337,.7446,-.4582;15.9926,2.1754,-.2022;17.1924,2.8424,-.1178;19.6917,.0297,-.0495;18.4655,.7445,-.2079;18.425,2.1221,-.2064;19.6592,2.8887,-.3323;.016,4.2452,.2858;-1.2337,4.9569,.3386;-1.2272,6.3815,.5312;.0021,7.0939,.5679;2.4952,4.274,.3255;1.2554,4.978,.4257;1.2446,6.3756,.5245;2.4771,7.1118,.401;4.9364,4.2852,.1972;3.7194,4.9768,.3706;3.7298,6.4006,.3416;4.9279,7.0703,.1017;7.3878,4.2407,.2987;6.15,4.9614,.2791;6.164,6.383,.2107;7.3893,7.051,.1163;9.8467,4.2606,.5713;8.6131,4.959,.4826;8.6099,6.3654,.3486;9.8494,7.0565,.2885;12.2988,4.262,.511;11.0762,4.9751,.6302;11.0581,6.3958,.5014;12.3062,7.1201,.4158;14.7546,4.3103,.2104;13.5462,4.9873,.4366;13.5434,6.399,.4953;14.7735,7.1,.3961;17.221,4.273,.0451;15.9865,4.9916,.1814;15.9787,6.39,.2698;17.1917,7.1349,-.0099;19.6791,4.275,.1191;18.4372,4.9395,.1496;18.4873,6.3886,.0225;19.6906,7.1084,.4049;-.024,8.4937,.4204;-1.2228,9.2251,.4067;-1.2255,10.6591,.2821;-.0215,11.3804,.0625;2.4552,8.4774,.2014;1.1997,9.1683,.016;1.214,10.6406,-.219;2.4896,11.3598,-.0534;4.8983,8.4506,-.3711;3.6295,9.2007,-.2731;3.6853,10.6549,-.0823;4.9154,11.3396,.0346;7.4163,8.4642,-.2531;6.158,9.2224,-.4377;6.1533,10.6485,-.0849;7.3629,11.3191,.0824;9.8398,8.4482,-.1649;8.6223,9.2216,.0009;8.6138,10.5949,.051;9.8577,11.3153,.0819;12.3261,8.4552,.0607;11.1181,9.1889,-.3052;11.0855,10.6447,-.0768;12.2877,11.3487,.007;14.7985,8.5014,.1627;13.5667,9.1289,-.2177;13.5484,10.6849,-.2908;14.7805,11.3816,.0001;17.2174,8.5617,.2633;15.9899,9.2424,.163;15.9934,10.6696,.0762;17.2292,11.3452,.1773;19.6654,8.5156,.4329;18.4296,9.2354,.3712;18.431,10.6613,.3559;19.6759,11.3684,.335;-.0091,12.7622,-.0042;-1.2034,13.5039,.1831;-1.2277,14.9129,.1262;-.0237,15.6522,-.2499;2.4938,12.7554,.0136;1.2507,13.4572,-.2895;1.27,14.937,-.3151;2.4869,15.6365,.1072;4.914,12.7533,.199;3.6917,13.4693,.1484;3.6827,14.9073,.2111;4.9132,15.6063,.3101;7.3729,12.7403,.247;6.1489,13.4571,.2864;6.1511,14.877,.3085;7.3798,15.5539,.23;9.8482,12.7259,.1755;8.6006,13.4442,.2376;8.5839,14.8504,.1955;9.8098,15.5894,-.1371;12.2958,12.7422,.2131;11.0667,13.4174,.1874;11.0927,14.8427,-.0997;12.3332,15.573,.0735;14.7329,12.7816,.1494;13.5295,13.4705,.2314;13.5244,14.9066,.2218;14.7719,15.6398,.2931;17.2617,12.7845,-.0409;15.9719,13.5329,-.0268;15.9962,14.9509,.3104;17.2175,15.633,.3946;19.6854,12.7926,.3103;18.4806,13.5141,.2822;18.4619,14.9114,.362;19.6903,15.6228,.3306;-.0016,17.1113,-.0191;-1.2354,17.7842,.3628;-1.2227,19.1963,.3379;.0167,19.8876,.2424;2.4722,17.0365,.2896;1.2656,17.7825,.2404;1.2608,19.1681,.2975;2.5027,19.879,.2715;4.9006,17.0112,.3182;3.7045,17.7401,.3906;3.7165,19.1693,.3273;4.9428,19.8874,.2029;7.4007,16.989,-.0694;6.1198,17.7388,-.0008;6.1593,19.1849,.1825;7.3802,19.8615,.1357;9.8465,17.0412,.0936;8.6384,17.7423,.1366;8.6271,19.1411,.1733;9.8578,19.8433,.2256;12.2954,17.0019,-.2054;11.057,17.7302,.0699;11.0808,19.1321,.1983;12.3144,19.8579,.1922;14.7922,17.0369,.2232;13.5781,17.7522,-.141;13.5439,19.19,.088;14.755,19.8852,.0253;17.2228,17.0517,.4257;15.9989,17.7542,.2995;16.0034,19.1679,.0905;17.2142,19.8464,.02;19.6834,17.0622,.4041;18.4489,17.7694,.4256;18.4414,19.1762,.2549;19.6682,19.8992,.2024;-.1359,16.5492,-1.3813;6.6936,17.3294,-1.2934;12.992,17.3765,-1.4318;1.3459,14.1862,-1.5564;10.4273,15.1708,-1.3848;16.6453,13.2242,-1.2878;1.131,9.7509,-1.3587;6.9018,8.8038,-1.6059;13.5664,9.8604,-1.4672;4.1039,8.6934,-1.5611;10.449,8.6788,-1.4884;17.8929,6.8068,-1.2436;-1.7789,2.6489,-1.61;5.5486,2.6596,-1.5391;13.9381,2.6254,-1.4019;1.2798,1.4624,-1.491;8.778,1.5173,-1.3618;16.5708,.2553,-1.6617;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="197">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="8.745685865807e-3" y3="-8.744856776989e-3" z3="-3.396183439829e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191904489286e0" y3="6.995047640415e-1" z3="-1.498448315882e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155518848433e0" y3="2.147671885115e0" z3="-4.026690623408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.436213350523e-2" y3="2.896172215747e0" z3="-7.462359342204e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514843626962e0" y3="8.246006698828e-4" z3="3.038392082473e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268284144640e0" y3="6.794587579362e-1" z3="-2.767345608080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.277084166712e0" y3="2.199507295546e0" z3="-2.273412686128e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.516200698896e0" y3="2.874329951066e0" z3="8.386194622069e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951611859372e0" y3="2.440127804859e-2" z3="9.682466121352e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.710337758843e0" y3="7.251568369766e-1" z3="-6.154014174675e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688424458637e0" y3="2.148774512156e0" z3="-7.090208092906e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913690090307e0" y3="2.899559869943e0" z3="-2.430734381964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377215149746e0" y3="-6.781196317458e-3" z3="-2.147368784095e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183259995542e0" y3="6.965192011687e-1" z3="-1.388077116450e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.219219712563e0" y3="2.150706182627e0" z3="-3.675424173790e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403923905295e0" y3="2.879824054059e0" z3="5.704943525350e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880638685649e0" y3="-7.776038030407e-3" z3="1.712366570228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651800268023e0" y3="6.877356686039e-1" z3="-1.845813070263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662972661293e0" y3="2.194700189898e0" z3="-5.740137381240e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867641639774e0" y3="2.860451938501e0" z3="3.956836760684e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230741243377e1" y3="1.684688934466e-3" z3="2.514893983111e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106838386600e1" y3="7.098036473469e-1" z3="2.561888739975e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106868389213e1" y3="2.147886517078e0" z3="3.607370980351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227910624284e1" y3="2.869149006468e0" z3="3.639519124011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471873827036e1" y3="2.301896559800e-2" z3="-7.786885894411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351730150934e1" y3="7.022416986247e-1" z3="8.371808506913e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346904280976e1" y3="2.155966693633e0" z3="-1.004922445104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474251973764e1" y3="2.910525978367e0" z3="-1.909860557999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723962984826e1" y3="-2.304394375383e-2" z3="-4.026420747592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593373989079e1" y3="7.445900772672e-1" z3="-4.581504469764e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599257865771e1" y3="2.175392112583e0" z3="-2.021658757048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719242686174e1" y3="2.842362493545e0" z3="-1.177808829148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969168902922e1" y3="2.972917715711e-2" z3="-4.945266567370e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846550398982e1" y3="7.444912837572e-1" z3="-2.078591766881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842501503020e1" y3="2.122106132850e0" z3="-2.064447720717e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965919216589e1" y3="2.888733944909e0" z3="-3.323201865322e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599999314890e-2" y3="4.245162258338e0" z3="2.857781148239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.233654042386e0" y3="4.956891638626e0" z3="3.385897981541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227208133880e0" y3="6.381454116110e0" z3="5.311514717727e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.072827025889e-3" y3="7.093853620587e0" z3="5.679170660607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495218941432e0" y3="4.273996831293e0" z3="3.254968332980e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.255360944779e0" y3="4.977988278432e0" z3="4.256826803291e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.244616419193e0" y3="6.375626633611e0" z3="5.244709811662e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477062076714e0" y3="7.111769158982e0" z3="4.009643554973e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936396864907e0" y3="4.285225755627e0" z3="1.971723717293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719380076483e0" y3="4.976840819868e0" z3="3.706327915637e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729779699185e0" y3="6.400565976439e0" z3="3.416490538704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.927900714205e0" y3="7.070279222114e0" z3="1.017322667591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387781339352e0" y3="4.240695850044e0" z3="2.987251110732e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149986247539e0" y3="4.961395995482e0" z3="2.790769352312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164031262013e0" y3="6.382973116932e0" z3="2.106778404310e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389340855567e0" y3="7.050966450901e0" z3="1.162540674161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846722320524e0" y3="4.260565619442e0" z3="5.713045287115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613141301788e0" y3="4.958950692017e0" z3="4.825980152601e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.609870101587e0" y3="6.365352137383e0" z3="3.486337878631e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.849398581076e0" y3="7.056521119881e0" z3="2.885220962434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229878094335e1" y3="4.261982657803e0" z3="5.110066208124e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107620352231e1" y3="4.975129093156e0" z3="6.302194451918e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105810169400e1" y3="6.395820002160e0" z3="5.014137814002e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230620049630e1" y3="7.120144036950e0" z3="4.157992767281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475463052150e1" y3="4.310274458084e0" z3="2.104422231680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354619536985e1" y3="4.987252555456e0" z3="4.365748295395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354344636628e1" y3="6.398960497051e0" z3="4.952994335942e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477346483648e1" y3="7.099983459462e0" z3="3.960730406715e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722098997184e1" y3="4.272990174358e0" z3="4.510891925129e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598648823328e1" y3="4.991649058252e0" z3="1.813804142355e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597865724607e1" y3="6.389958615784e0" z3="2.698269477689e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719173464406e1" y3="7.134871075916e0" z3="-9.860916887835e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967909506954e1" y3="4.274997446862e0" z3="1.191101817827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843723588736e1" y3="4.939511722586e0" z3="1.495759299845e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848734589472e1" y3="6.388554729452e0" z3="2.250409115659e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969059907193e1" y3="7.108351869469e0" z3="4.048871727098e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.399195051580e-2" y3="8.493740528284e0" z3="4.204076573787e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222821198970e0" y3="9.225087748763e0" z3="4.067219181885e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225465444651e0" y3="1.065908253474e1" z3="2.821072486876e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.153418872672e-2" y3="1.138040650775e1" z3="6.247430091376e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.455159202873e0" y3="8.477378993573e0" z3="2.013625329600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.199702680153e0" y3="9.168341032981e0" z3="1.603655095904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213986055817e0" y3="1.064055280420e1" z3="-2.189727042059e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489643783109e0" y3="1.135981130816e1" z3="-5.343406671510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898290731225e0" y3="8.450646969970e0" z3="-3.711196918471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629494896957e0" y3="9.200711849132e0" z3="-2.730735080550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685279892399e0" y3="1.065491715752e1" z3="-8.233973546990e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915356452568e0" y3="1.133961996694e1" z3="3.459990712474e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416287602993e0" y3="8.464242717970e0" z3="-2.530559323718e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157999595439e0" y3="9.222377094083e0" z3="-4.377391903528e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153343383491e0" y3="1.064849882071e1" z3="-8.489747538876e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362870652558e0" y3="1.131910129136e1" z3="8.243480118304e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.839780411170e0" y3="8.448160398915e0" z3="-1.648867000285e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622258500381e0" y3="9.221615172209e0" z3="9.118326718271e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613795776140e0" y3="1.059486539186e1" z3="5.095505706859e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857727878577e0" y3="1.131534489007e1" z3="8.193413369902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232605354701e1" y3="8.455157538528e0" z3="6.071454677361e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111805017410e1" y3="9.188894955584e0" z3="-3.052449649270e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108554215289e1" y3="1.064470728877e1" z3="-7.681422148433e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228766927631e1" y3="1.134872770753e1" z3="6.994008458327e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479852069605e1" y3="8.501380596608e0" z3="1.626796943118e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356667441997e1" y3="9.128925785865e0" z3="-2.177072836773e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354844897200e1" y3="1.068494200355e1" z3="-2.907746256085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478051535987e1" y3="1.138162812380e1" z3="1.380730131936e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721741173515e1" y3="8.561734412770e0" z3="2.632782723301e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598990354238e1" y3="9.242366748848e0" z3="1.630406118629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599336918007e1" y3="1.066960581474e1" z3="7.618088308148e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722917666455e1" y3="1.134523752727e1" z3="1.773409871195e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966536676907e1" y3="8.515596712021e0" z3="4.328636060249e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842962050395e1" y3="9.235393516367e0" z3="3.712467818374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843103907867e1" y3="1.066125587052e1" z3="3.558547428635e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967589304075e1" y3="1.136840633234e1" z3="3.349546933949e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.081628897872e-3" y3="1.276223915776e1" z3="-4.182592616726e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203405947233e0" y3="1.350390168026e1" z3="1.831185069432e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227739658261e0" y3="1.491288653270e1" z3="1.261732803435e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.374000783312e-2" y3="1.565221584179e1" z3="-2.499109944800e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493797635724e0" y3="1.275542825238e1" z3="1.355799521966e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.250717958428e0" y3="1.345718131165e1" z3="-2.894576932710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.270038483865e0" y3="1.493696982528e1" z3="-3.151203386798e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.486890072134e0" y3="1.563645380471e1" z3="1.072070058247e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914023344166e0" y3="1.275329815988e1" z3="1.989551119445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691715754572e0" y3="1.346929824049e1" z3="1.483619208907e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.682667201925e0" y3="1.490732047465e1" z3="2.111094131401e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913196835898e0" y3="1.560634425116e1" z3="3.100813433658e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.372865140050e0" y3="1.274029852157e1" z3="2.470227789747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148874286203e0" y3="1.345705411940e1" z3="2.863575830056e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151138590448e0" y3="1.487702262650e1" z3="3.084810791837e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379849691739e0" y3="1.555394898562e1" z3="2.299504689560e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848176627524e0" y3="1.272594446071e1" z3="1.755392613399e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600591020424e0" y3="1.344417788631e1" z3="2.376481548886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583909007519e0" y3="1.485040537194e1" z3="1.955379624138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809794385127e0" y3="1.558938761195e1" z3="-1.371272258940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229584856979e1" y3="1.274222010316e1" z3="2.130542525936e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106671771307e1" y3="1.341741788843e1" z3="1.874014571634e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109265731297e1" y3="1.484265392318e1" z3="-9.968447501912e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233319209163e1" y3="1.557300566116e1" z3="7.353995524682e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473289898753e1" y3="1.278159523734e1" z3="1.494026011167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352949381337e1" y3="1.347047145327e1" z3="2.314377758619e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352439365467e1" y3="1.490657856816e1" z3="2.217632825084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477193081181e1" y3="1.563983077002e1" z3="2.930765684562e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726173122268e1" y3="1.278448001415e1" z3="-4.093900142620e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597192357006e1" y3="1.353293556034e1" z3="-2.678650366775e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599620045266e1" y3="1.495092569110e1" z3="3.104428854241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721747645989e1" y3="1.563299358020e1" z3="3.946068984803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968540374428e1" y3="1.279261714159e1" z3="3.103322333461e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848058580915e1" y3="1.351405732976e1" z3="2.821800048137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846185124882e1" y3="1.491140359363e1" z3="3.620018714384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969029186363e1" y3="1.562276347053e1" z3="3.305863039385e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.582140483047e-3" y3="1.711127400416e1" z3="-1.906591779738e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235446998265e0" y3="1.778420089533e1" z3="3.628462935650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222732081620e0" y3="1.919629812553e1" z3="3.379383783690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.672484604736e-2" y3="1.988757375770e1" z3="2.423869520759e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472206729170e0" y3="1.703648422454e1" z3="2.895564673384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265623325058e0" y3="1.778252750411e1" z3="2.404439419820e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260822492251e0" y3="1.916806846880e1" z3="2.974901240255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502664673702e0" y3="1.987902884557e1" z3="2.715423934911e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.900570936853e0" y3="1.701121323343e1" z3="3.182409421618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704453353608e0" y3="1.774005207632e1" z3="3.906075216145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716483080576e0" y3="1.916930732448e1" z3="3.273144419481e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942799103593e0" y3="1.988738586546e1" z3="2.028718661206e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.400720462049e0" y3="1.698901627813e1" z3="-6.939819691372e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.119794481174e0" y3="1.773877432025e1" z3="-7.733120117549e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159310823455e0" y3="1.918492531245e1" z3="1.825432285970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380186365110e0" y3="1.986154184329e1" z3="1.357250983463e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846533537374e0" y3="1.704119796510e1" z3="9.364449934055e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638423284724e0" y3="1.774230342146e1" z3="1.365879187834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627073482796e0" y3="1.914106395478e1" z3="1.733068292550e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857780314459e0" y3="1.984325901116e1" z3="2.256325085607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229544399864e1" y3="1.700187638566e1" z3="-2.053659115241e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105697279696e1" y3="1.773023469729e1" z3="6.989256214049e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108075378939e1" y3="1.913214940171e1" z3="1.982948360542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231441677784e1" y3="1.985794327947e1" z3="1.922369143552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479220481046e1" y3="1.703688227614e1" z3="2.232448124417e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357814339938e1" y3="1.775224187008e1" z3="-1.409895526883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354388501568e1" y3="1.919003916185e1" z3="8.799740385953e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475501322223e1" y3="1.988516789688e1" z3="2.534898076475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722277515909e1" y3="1.705168142136e1" z3="4.256721702976e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599888104535e1" y3="1.775416416201e1" z3="2.995363555723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600340264726e1" y3="1.916794749277e1" z3="9.045132900348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721418284584e1" y3="1.984635356728e1" z3="2.004002889195e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968338904556e1" y3="1.706221975917e1" z3="4.041157285569e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844892327542e1" y3="1.776938712074e1" z3="4.256161500666e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844140167814e1" y3="1.917617985766e1" z3="2.548974521288e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966819755834e1" y3="1.989919582863e1" z3="2.024167621236e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.359462749067e-1" y3="1.654921794477e1" z3="-1.381305284189e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.693631535963e0" y3="1.732942046639e1" z3="-1.293355614880e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.299203058242e1" y3="1.737651305069e1" z3="-1.431789531305e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.345875849275e0" y3="1.418623521599e1" z3="-1.556429395977e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042733528858e1" y3="1.517084026241e1" z3="-1.384755686158e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664531146615e1" y3="1.322421930870e1" z3="-1.287767971935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.131042376706e0" y3="9.750894104359e0" z3="-1.358682539920e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.901778903467e0" y3="8.803784942598e0" z3="-1.605855681461e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356639669501e1" y3="9.860420509211e0" z3="-1.467188212154e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.103914920718e0" y3="8.693388514082e0" z3="-1.561098227648e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044897602270e1" y3="8.678834389118e0" z3="-1.488360287529e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789285305254e1" y3="6.806786754915e0" z3="-1.243577221406e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.778850444831e0" y3="2.648896932298e0" z3="-1.609962876884e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.548623654296e0" y3="2.659633181282e0" z3="-1.539057815418e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393813912313e1" y3="2.625375943616e0" z3="-1.401937021527e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.279815796902e0" y3="1.462446063364e0" z3="-1.490980755935e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.777962232011e0" y3="1.517275152766e0" z3="-1.361835451337e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657075174118e1" y3="2.553134218340e-1" z3="-1.661706439620e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0087,-.0087,-.0034;-1.1919,.6995,-.1498;-1.1555,2.1477,-.4027;.0344,2.8962,-.0075;2.5148,.0008,.0304;1.2683,.6795,-.2767;1.2771,2.1995,-.2273;2.5162,2.8743,.0839;4.9516,.0244,.0097;3.7103,.7252,-.0615;3.6884,2.1488,-.0709;4.9137,2.8996,-.2431;7.3772,-.0068,-.0215;6.1833,.6965,-.1388;6.2192,2.1507,-.3675;7.4039,2.8798,.057;9.8806,-.0078,.1712;8.6518,.6877,-.1846;8.663,2.1947,-.0574;9.8676,2.8605,.3957;12.3074,.0017,.2515;11.0684,.7098,.2562;11.0687,2.1479,.3607;12.2791,2.8691,.364;14.7187,.023,-.0779;13.5173,.7022,.0837;13.469,2.156,-.1005;14.7425,2.9105,-.191;17.2396,-.023,-.4026;15.9337,.7446,-.4582;15.9926,2.1754,-.2022;17.1924,2.8424,-.1178;19.6917,.0297,-.0495;18.4655,.7445,-.2079;18.425,2.1221,-.2064;19.6592,2.8887,-.3323;.016,4.2452,.2858;-1.2337,4.9569,.3386;-1.2272,6.3815,.5312;.0021,7.0939,.5679;2.4952,4.274,.3255;1.2554,4.978,.4257;1.2446,6.3756,.5245;2.4771,7.1118,.401;4.9364,4.2852,.1972;3.7194,4.9768,.3706;3.7298,6.4006,.3416;4.9279,7.0703,.1017;7.3878,4.2407,.2987;6.15,4.9614,.2791;6.164,6.383,.2107;7.3893,7.051,.1163;9.8467,4.2606,.5713;8.6131,4.959,.4826;8.6099,6.3654,.3486;9.8494,7.0565,.2885;12.2988,4.262,.511;11.0762,4.9751,.6302;11.0581,6.3958,.5014;12.3062,7.1201,.4158;14.7546,4.3103,.2104;13.5462,4.9873,.4366;13.5434,6.399,.4953;14.7735,7.1,.3961;17.221,4.273,.0451;15.9865,4.9916,.1814;15.9787,6.39,.2698;17.1917,7.1349,-.0099;19.6791,4.275,.1191;18.4372,4.9395,.1496;18.4873,6.3886,.0225;19.6906,7.1084,.4049;-.024,8.4937,.4204;-1.2228,9.2251,.4067;-1.2255,10.6591,.2821;-.0215,11.3804,.0625;2.4552,8.4774,.2014;1.1997,9.1683,.016;1.214,10.6406,-.219;2.4896,11.3598,-.0534;4.8983,8.4506,-.3711;3.6295,9.2007,-.2731;3.6853,10.6549,-.0823;4.9154,11.3396,.0346;7.4163,8.4642,-.2531;6.158,9.2224,-.4377;6.1533,10.6485,-.0849;7.3629,11.3191,.0824;9.8398,8.4482,-.1649;8.6223,9.2216,.0009;8.6138,10.5949,.051;9.8577,11.3153,.0819;12.3261,8.4552,.0607;11.1181,9.1889,-.3052;11.0855,10.6447,-.0768;12.2877,11.3487,.007;14.7985,8.5014,.1627;13.5667,9.1289,-.2177;13.5484,10.6849,-.2908;14.7805,11.3816,.0001;17.2174,8.5617,.2633;15.9899,9.2424,.163;15.9934,10.6696,.0762;17.2292,11.3452,.1773;19.6654,8.5156,.4329;18.4296,9.2354,.3712;18.431,10.6613,.3559;19.6759,11.3684,.335;-.0091,12.7622,-.0042;-1.2034,13.5039,.1831;-1.2277,14.9129,.1262;-.0237,15.6522,-.2499;2.4938,12.7554,.0136;1.2507,13.4572,-.2895;1.27,14.937,-.3151;2.4869,15.6365,.1072;4.914,12.7533,.199;3.6917,13.4693,.1484;3.6827,14.9073,.2111;4.9132,15.6063,.3101;7.3729,12.7403,.247;6.1489,13.4571,.2864;6.1511,14.877,.3085;7.3798,15.5539,.23;9.8482,12.7259,.1755;8.6006,13.4442,.2376;8.5839,14.8504,.1955;9.8098,15.5894,-.1371;12.2958,12.7422,.2131;11.0667,13.4174,.1874;11.0927,14.8427,-.0997;12.3332,15.573,.0735;14.7329,12.7816,.1494;13.5295,13.4705,.2314;13.5244,14.9066,.2218;14.7719,15.6398,.2931;17.2617,12.7845,-.0409;15.9719,13.5329,-.0268;15.9962,14.9509,.3104;17.2175,15.633,.3946;19.6854,12.7926,.3103;18.4806,13.5141,.2822;18.4619,14.9114,.362;19.6903,15.6228,.3306;-.0016,17.1113,-.0191;-1.2354,17.7842,.3628;-1.2227,19.1963,.3379;.0167,19.8876,.2424;2.4722,17.0365,.2896;1.2656,17.7825,.2404;1.2608,19.1681,.2975;2.5027,19.879,.2715;4.9006,17.0112,.3182;3.7045,17.7401,.3906;3.7165,19.1693,.3273;4.9428,19.8874,.2029;7.4007,16.989,-.0694;6.1198,17.7388,-.0008;6.1593,19.1849,.1825;7.3802,19.8615,.1357;9.8465,17.0412,.0936;8.6384,17.7423,.1366;8.6271,19.1411,.1733;9.8578,19.8433,.2256;12.2954,17.0019,-.2054;11.057,17.7302,.0699;11.0808,19.1321,.1983;12.3144,19.8579,.1922;14.7922,17.0369,.2232;13.5781,17.7522,-.141;13.5439,19.19,.088;14.755,19.8852,.0253;17.2228,17.0517,.4257;15.9989,17.7542,.2995;16.0034,19.1679,.0905;17.2142,19.8464,.02;19.6834,17.0622,.4041;18.4489,17.7694,.4256;18.4414,19.1762,.2549;19.6682,19.8992,.2024;-.1359,16.5492,-1.3813;6.6936,17.3294,-1.2934;12.992,17.3765,-1.4318;1.3459,14.1862,-1.5564;10.4273,15.1708,-1.3848;16.6453,13.2242,-1.2878;1.131,9.7509,-1.3587;6.9018,8.8038,-1.6059;13.5664,9.8604,-1.4672;4.1039,8.6934,-1.5611;10.449,8.6788,-1.4884;17.8929,6.8068,-1.2436;-1.7789,2.6489,-1.61;5.5486,2.6596,-1.5391;13.9381,2.6254,-1.4019;1.2798,1.4624,-1.491;8.778,1.5173,-1.3618;16.5708,.2553,-1.6617;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6493140</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7170733</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0244628</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6695393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6422571</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0389639</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475779</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6914544</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281165</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6476384</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6690201</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281382</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475532</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6499062</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273343</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6474372</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6478090</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273572</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6474689</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475547</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274219</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6474062</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475242</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273260</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6474597</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273226</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.647258</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">6.468898753541e-3 -6.202110817635e-3 -1.088146419541e-3 1.190846986170e-2 -1.127664761661e-2 -2.120622012550e-3 2.111666472321e-2 -1.276650022511e-2 -1.733357508589e-2 1.268230701777e-2 -2.254103789376e-2 -1.783790818918e-2 8.757185847512e-3 -3.777717517432e-3 8.928261218699e-3 7.633285270911e-3 2.822403388505e-2 5.612888361390e-3 -1.580094504846e-2 -2.747127217237e-2 7.465589725794e-3 -7.636576837330e-3 9.610597845089e-3 1.388071443968e-2 9.685948518892e-4 -4.352646645341e-3 -3.380856820159e-4 -3.431663126321e-2 3.622789237554e-2 -1.780766042690e-3 1.115507036281e-2 1.961821576868e-3 3.092828357415e-3 -1.581912284173e-2 -1.199410832697e-2 -2.496747601591e-3 9.010326755468e-3 -1.772638790867e-2 1.708111602851e-2 5.980869898176e-4 2.748114844235e-3 1.138634722516e-2 1.455434712859e-2 1.159136419939e-2 1.752743300761e-2 2.710044327404e-3 -1.253135477529e-2 1.280663222510e-2 -9.366956903062e-3 -5.187722892603e-2 
1.553568190832e-2 2.155482436931e-2 3.761971015866e-2 -1.311458508533e-2 -2.303170093114e-2 -4.745430497734e-3 -4.158319851415e-3 -8.597748538266e-3 9.836001182170e-3 9.354592726286e-3 -2.953951495174e-2 -2.436044277002e-2 -5.834703848560e-4 2.298789379644e-2 6.683536979539e-3 1.371448916482e-2 4.601990450735e-3 -6.058830416664e-3 1.099850298746e-2 -2.251035950583e-3 2.654234186368e-2 1.100992949616e-2 -3.785999102174e-2 -1.092309236197e-2 3.533370428083e-3 2.800364306058e-2 2.419938091270e-3 5.642359145431e-3 -1.893914547380e-3 8.770982093336e-3 1.540233141927e-2 -5.225263759835e-2 1.459288528972e-2 7.717119775536e-3 2.590628872744e-2 -3.072033748369e-2 -9.337355216641e-3 -7.912020822033e-3 -5.485469730669e-3 -1.993525882215e-2 6.353253480747e-3 -1.001240019495e-3 -8.244544502226e-3 -4.746810812288e-3 1.032612211995e-2 -8.796068581052e-3 5.298794208809e-3 -8.386247482797e-3 1.337543877293e-3 -1.294797054241e-2 1.020161055359e-2 -1.374034969904e-3 1.154144379074e-4 1.931620647758e-2 9.937695108302e-3 
-3.538531975167e-2 -2.365217427677e-2 -9.419846061546e-3 -2.503855688888e-2 4.331341880853e-2 3.285312482501e-3 2.099464010775e-2 -8.226450145691e-3 -2.953031008692e-3 1.628670435764e-2 3.646060181315e-3 -1.241606146593e-2 -1.066616250567e-2 -3.458680161221e-2 -1.855551993517e-2 -2.714942188783e-2 1.545042268673e-2 -4.255109446272e-3 3.238200360759e-2 -2.975797517611e-2 2.110387030714e-2 1.094762989569e-2 -1.093267587166e-2 4.822413145192e-3 9.916450392654e-3 -1.168532907467e-3 -1.853791393785e-3 -6.691073339048e-3 1.520768904290e-2 -1.244355948226e-2 1.185056081015e-2 9.542091794339e-3 -1.782292420797e-2 -1.015120836604e-2 5.811688135385e-4 -6.553993506827e-3 -1.778170202481e-2 -1.657621687325e-2 -1.868593942649e-4 2.186743156587e-3 6.054593308219e-3 -8.677107197121e-3 2.164235055929e-2 4.545884075574e-4 -1.065133386747e-2 2.609982161188e-3 2.985397019711e-2 -5.335112759132e-4 9.282495461759e-3 1.271023385392e-2 -1.742924285912e-3 1.961667411414e-2 5.059032395704e-3 -4.892771304966e-3 5.437305353092e-3 
1.886487242278e-2 -1.405174643037e-2 -1.900563870883e-2 -8.802368842276e-3 -1.061001068990e-2 3.049173411252e-2 -5.224955402606e-2 7.452356814748e-3 -7.441945008356e-3 -2.539446732417e-4 -8.745439530578e-3 -3.456294164671e-3 8.749777799557e-3 -1.359239632129e-2 6.092524919943e-3 -1.374982311587e-2 6.671503706502e-3 -2.933970900937e-2 -8.615177489314e-3 -4.385918803655e-3 -2.646167547001e-3 -2.718016945626e-2 -5.400212844699e-3 -2.787504083775e-2 2.462014736542e-2 9.702324716880e-3 1.265103827598e-2 -1.695934333088e-3 -1.266652177469e-3 1.277406437945e-2 -2.024975205809e-2 5.176782930402e-3 -6.648178121773e-3 -1.972339426328e-2 -2.740521859365e-2 -7.318675146786e-3 -1.198697738830e-3 6.998207721241e-3 -3.225380309250e-3 1.030128313183e-2 7.992341176393e-3 -2.108907186595e-2 2.963618637326e-3 8.361424852526e-3 -3.708180640451e-3 1.811315053219e-3 5.221513583716e-3 1.097228246356e-2 -1.336944202302e-2 2.889156986021e-3 -2.087397829941e-2 2.883896654615e-2 2.101898558657e-4 -1.506406591966e-2 -2.140028327657e-2 
-6.591324649290e-3 1.843901219815e-2 9.147897818126e-3 -1.109782170027e-2 -4.016079650708e-3 -1.402526926341e-2 2.529865969986e-2 1.509775617681e-3 -2.570723183614e-2 3.448803319004e-2 4.430289347123e-3 6.394177017026e-3 1.201236171778e-2 -8.117300659538e-3 -3.172086692122e-3 -2.364480406534e-2 -1.004852215176e-2 4.279185470407e-4 -3.019759081133e-2 2.613241963145e-3 -4.903522812902e-3 2.636603625159e-3 -3.887427984574e-2 -1.282645860648e-2 1.359911637849e-3 1.813868313904e-2 9.006322876894e-3 -1.322054558813e-3 -1.197978721313e-2 -1.414999349932e-2 1.169909033110e-2 4.548813686687e-2 -1.072408224099e-2 -1.592730923779e-2 -1.793167157461e-2 1.621355446257e-2 -2.634194913654e-2 -3.561610419987e-2 6.271283754574e-3 -1.677166952566e-2 7.385478882113e-3 1.536641404192e-2 -4.696678546416e-2 -2.066215608423e-3 -2.606828585433e-2 1.025851866555e-2 -1.562461663079e-2 1.224491269130e-2 -5.668058992364e-3 3.115511324201e-2 2.979398165666e-2 1.402093072980e-2 3.607802039067e-3 -2.888741568035e-2 -6.513905310000e-3 
-1.565473275386e-2 1.581987883470e-2 -1.801213488093e-2 1.201627483008e-2 -6.657054533062e-4 -4.719541608759e-3 1.197074882870e-2 4.474892129668e-2 -2.779598282471e-2 -2.665887771910e-2 8.280715478611e-3 1.497283638108e-3 1.121655207048e-2 -3.825675690756e-2 -1.410282719096e-2 2.180423995255e-2 -1.810162342443e-2 -9.373540613076e-3 3.160166745427e-3 1.810799270481e-2 -8.455086443933e-3 1.987317075949e-2 -1.161098630324e-2 2.759864961976e-3 -4.096201716490e-2 -5.116704082249e-3 4.460798466914e-3 3.786771915827e-2 -3.524482370037e-3 1.174350696441e-2 2.522951331016e-2 3.035453993704e-2 3.050581719326e-2 -3.384568045565e-2 -1.193736840005e-2 -3.387061373192e-3 -2.003390484165e-4 8.805475087390e-3 -2.225806056798e-2 -1.087240272910e-2 5.257271902789e-3 1.393577889508e-2 2.999580096749e-2 1.561028467423e-2 -1.334517638126e-3 -3.374976632716e-2 -1.877529658630e-2 -1.782991765860e-3 3.341147567166e-2 -2.177732404992e-2 4.578873799959e-3 -2.074706885231e-2 4.965153484376e-3 2.804445536764e-2 2.081840900230e-2 
-1.154574739006e-2 1.005727739400e-2 -2.297770136957e-2 2.698411090916e-2 3.397205525923e-3 1.449391230027e-2 3.472364954718e-3 -6.703023300065e-3 6.283217694436e-3 -2.744822799862e-2 -2.195772434959e-2 1.850023853847e-3 2.467823127356e-2 9.575764789921e-3 -2.578497389340e-2 -1.552594845752e-3 3.087617256416e-2 2.515039273732e-2 7.117075209801e-3 1.049791589084e-2 -3.747203709289e-2 -1.866100511285e-2 -8.989706225631e-3 1.437323335832e-2 -1.476670366301e-2 1.086700897034e-2 -1.175089303707e-2 2.806155575885e-3 1.277438446143e-2 3.093719847034e-2 9.586843228155e-3 1.877479220103e-2 2.336997631516e-3 1.808740149985e-3 4.079384036502e-3 1.062354095669e-2 -1.148748246186e-3 -9.210926295640e-3 -2.440568073952e-2 2.730203471819e-2 3.402264200642e-3 -7.612503629670e-3 -2.947285348496e-2 -3.715086830777e-3 1.124890619004e-2 -1.395502658869e-2 1.260360577014e-2 4.775451735154e-3 -2.647191626553e-3 -8.893972950558e-4 6.039041498766e-3 3.433433030959e-2 -2.954716107217e-2 -4.334481130246e-3 -9.408882504479e-3 
-2.196800241461e-2 -2.407506621229e-2 -1.241091574188e-2 -2.300582713151e-3 -3.791431730921e-2 -8.106409544995e-4 -4.017515373474e-3 -1.361122709427e-2 -2.291754446962e-3 -1.277084353912e-2 -7.299436860624e-3 1.453556307673e-2 -1.374849733672e-2 -5.626841334265e-3 -4.597893935896e-3 -1.076226441996e-2 1.906499027203e-2 2.256339999797e-2 1.075039190846e-2 8.979525293687e-3 2.468935574717e-2 1.818821688381e-2 -1.960211868474e-2 2.596802280086e-2 -1.307733205648e-2 1.948740983400e-3 -2.528599857699e-2 1.289565844389e-2 1.065349079795e-2 4.627921527912e-3 3.149051348939e-3 4.974924358205e-3 7.774797132731e-3 2.053455177517e-2 2.085551798256e-2 5.530507532908e-3 9.233268763060e-5 -1.772060604299e-3 -1.713627135662e-2 -4.822020118707e-3 1.761309089683e-2 7.191253986026e-3 9.362824829379e-3 -2.766908777774e-2 1.269894299303e-2 1.291038190990e-2 -4.887568808421e-3 -4.025216730018e-3 -8.212119153784e-3 1.857746104918e-3 -1.412559928393e-2 -9.943100102842e-3 1.370766845710e-2 2.705090382943e-2 -1.815619507244e-2 
-9.467485917601e-3 -2.314648673251e-3 4.342036696985e-3 5.167723722530e-3 1.932354461514e-2 1.417936614738e-2 1.795745162978e-3 2.215079353512e-2 -4.705907511722e-3 -9.639483613326e-3 -1.286602036160e-2 -1.263035041032e-2 9.719456094631e-3 -2.069962233880e-2 3.669769116391e-3 1.177381310912e-2 9.320154503777e-3 -8.910363472858e-3 2.367724723457e-3 2.432331058141e-2 -7.461282573561e-3 2.958504437518e-2 -1.671560581309e-2 -4.139370339354e-3 1.037804301342e-2 -4.288316452356e-3 -1.688936701366e-2 -1.788420670418e-2 1.358744389427e-2 -1.333900273076e-2 1.757125977244e-3 -9.790459324463e-3 2.665967729193e-3 6.834412811834e-3 1.414218326494e-2 1.157917613697e-2 1.733539074589e-3 4.817098933154e-3 8.660925013118e-3 2.116313456596e-2 -3.566495978434e-2 6.387998030879e-3 1.980939700321e-2 1.223477275531e-2 1.834902225439e-2 5.456024169927e-4 -5.273881296284e-3 3.260183049118e-3 1.397619433942e-2 2.370832473571e-2 1.988846441608e-2 1.849381332193e-3 -2.906136670580e-2 -1.054189369160e-2 -6.167743477737e-3 
2.002175842506e-2 -3.392931162585e-3 -1.942662366958e-2 -3.496004207202e-2 -3.389673590096e-2 2.636627007906e-2 8.260512051023e-3 1.070372760612e-2 4.022591924859e-3 -3.146784359560e-2 -2.608021493426e-2 7.524416962250e-4 1.323317425087e-2 -8.359715883485e-3 -1.751779648715e-3 -8.949618171519e-4 8.140652827415e-4 -4.110350283281e-4 2.989225468710e-2 -2.809289417547e-2 -8.298836432865e-3 1.053631439023e-4 8.575560967346e-3 -3.152815720088e-3 2.474551421017e-2 -3.738019022354e-3 1.448480006124e-2 2.260082058547e-3 9.322876157805e-3 -5.994435899738e-3 2.853580143018e-2 1.068216150945e-2 -5.591848368933e-3 5.311067877169e-3 -8.045192006243e-4 -1.329105886618e-2 -7.468869604488e-3 -1.091050397624e-2 -1.281222147424e-2 1.386313933142e-2 4.819602459704e-3 1.960073820675e-3 1.878490362497e-2 1.941491187690e-2 2.257805154911e-2 3.037096323252e-2 1.152324506216e-2 7.874306197328e-3 -3.744003508430e-3 -1.348687890906e-3 -1.772679137803e-2 -5.731374065269e-3 -1.192943986531e-2 1.023926288103e-2 3.384928907396e-2 
-4.870975033807e-3 -7.981209527191e-3 1.218150605787e-2 1.958645790579e-2 -5.357849268833e-3 2.264033657993e-3 -7.070392596894e-3 1.801621549088e-2 1.684515235484e-2 3.038602172487e-2 -1.448180296646e-2 -9.093012974525e-4 3.568333938921e-2 -1.753383941615e-2 1.093690439725e-2 5.614045362590e-4 2.783981668322e-3 9.508815328147e-3 1.851070453565e-2 -1.199528755522e-2 -9.489895343291e-3 -1.745288121789e-2 -1.031469630537e-2 -3.945888637105e-3 -1.809448490468e-2 4.889600709599e-3 -4.718291626311e-4 -6.460003702427e-4 -1.824372756083e-2 4.025705778932e-3 -3.209251055699e-3 -2.091292303942e-2 -2.454747522067e-2 5.052266606071e-3 1.145175954283e-2 -2.874959652522e-2 1.195502498794e-2 2.353699836885e-3 1.613009152673e-2 9.879595825521e-3 1.123528327660e-2 9.601262393035e-3 -1.276494169627e-3 1.092872287003e-3 7.233389694343e-3 1.974849698036e-2 -1.127463361523e-2 -1.137303950050e-2 5.204503532055e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-9.302580910930e-2 1.142636332090e-1 -2.845424788839e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.225263759835e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.646181889435e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">5.225263759835e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015715909070e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960478173831e-1 5.083413682406e-1 4.673626016559e-1 7.491369025760e-1 4.558607195431e-1 4.974290060547e-1 1.906553334248e-1 4.872401365861e-1 4.876922802882e-2 3.106458686618e-2 7.125557795840e-3 3.128047812612e-2 4.540217278870e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022517013925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.032142459949e-1 5.033929960870e-1 4.689396554977e-1 7.639827272578e-1 4.590202025428e-1 4.716035639452e-1 1.832142477561e-1 5.067765593000e-1 4.619269257743e-2 2.653760887730e-2 5.769018391475e-3 3.501170232271e-2 4.886179337409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989291970652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904239016966e-1 5.855328733951e-1 3.926796426467e-1 5.814582523245e-1 4.024322482516e-1 5.351594333149e-1 3.047658090449e-1 5.082532237358e-1 4.957122260780e-2 6.443528491317e-2 6.137432983322e-2 5.671280250308e-2 5.649294638424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033530591752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159218266014e-1 4.987851871274e-1 4.707154887411e-1 7.514489861514e-1 4.924145708385e-1 4.929037272335e-1 1.959569615288e-1 4.561996227225e-1 4.794250811257e-2 2.824031902989e-2 1.251050780428e-2 2.593674927567e-2 4.455413658519e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012884185832e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956272760111e-1 5.084624006997e-1 4.567637480745e-1 7.555810871192e-1 4.585089811598e-1 4.999375760939e-1 1.905738442220e-1 4.869313007816e-1 4.752374864400e-2 3.013285166493e-2 6.942127688384e-3 2.953241109065e-2 4.636683258217e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997152493646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014588033676e-1 5.801943110908e-1 4.066591608937e-1 5.923016183161e-1 3.981010729520e-1 4.843867158591e-1 2.940023259591e-1 5.553505629957e-1 5.610413190712e-2 5.514977810092e-2 6.090135432452e-2 6.292061873577e-2 4.962203914314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984426765674e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.976195952725e-1 5.831474276848e-1 3.976710610961e-1 5.844599958117e-1 3.886319833318e-1 4.972617168947e-1 2.890649589938e-1 5.637521698333e-1 5.360674852595e-2 5.050845936620e-2 6.426506171047e-2 6.418241342130e-2 5.025517373111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017196697868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912831189617e-1 5.098928403989e-1 4.582042715613e-1 7.576892668772e-1 4.591549549734e-1 4.960586038473e-1 1.930502582527e-1 4.879210808050e-1 4.750264194216e-2 3.138353017754e-2 7.190855449146e-3 3.088386016756e-2 4.698141445436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989245679928e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798330495507e-1 5.178865792577e-1 4.567402808193e-1 7.500189991224e-1 4.323980054053e-1 4.960851482579e-1 1.820019946371e-1 5.117471027770e-1 4.703861392894e-2 3.052381105871e-2 3.923461320526e-3 3.434767560586e-2 4.670095818668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998748010800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760915658798e-1 5.202497793126e-1 4.443561617994e-1 7.533750500768e-1 4.532690044550e-1 5.025642197705e-1 1.794450535784e-1 5.016711695022e-1 4.656975309426e-2 3.497064351706e-2 3.462202964550e-3 3.422276521088e-2 4.850064163859e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009291039174e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958776298830e-1 5.095084474273e-1 4.282217973088e-1 7.490766178158e-1 4.726883569454e-1 5.155992280005e-1 1.873990062195e-1 4.852030265932e-1 4.657951273411e-2 3.473245891986e-2 6.377712104873e-3 2.897108283083e-2 4.905616239065e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973577740565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920290427909e-1 5.844411070532e-1 4.089304829013e-1 5.700193674914e-1 3.808351077664e-1 5.382206888236e-1 2.985698024014e-1 5.227688349211e-1 4.956160743576e-2 5.642508462306e-2 6.783282388317e-2 5.342258366185e-2 5.052120681185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018898671846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976493289952e-1 5.064822049255e-1 4.623093222282e-1 7.681260006367e-1 4.508264398314e-1 4.986627230389e-1 1.806334241789e-1 4.924811793327e-1 4.819488772276e-2 3.172473167516e-2 4.459916777360e-3 3.046328075006e-2 4.688523175274e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020515704255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008401398157e-1 5.049069851982e-1 4.673349703644e-1 7.598834237631e-1 4.620704891649e-1 4.732577210387e-1 1.840135577795e-1 5.061439202813e-1 4.542158238947e-2 2.704102385804e-2 5.367491613983e-3 3.562343724035e-2 4.861096174754e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996409718101e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927395777974e-1 5.825644923064e-1 3.959199107900e-1 5.919784153799e-1 4.116422008600e-1 5.314153329874e-1 3.048310449584e-1 4.967155719878e-1 5.026092838052e-2 6.363750861944e-2 5.988193576589e-2 5.769773154003e-2 5.712506672737e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032914367234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.160462781075e-1 4.980587386023e-1 4.681537959757e-1 7.535430622630e-1 4.807567424787e-1 4.947316757891e-1 1.983202710829e-1 4.630430255342e-1 4.764618464784e-2 2.957121247990e-2 1.148757570493e-2 2.556100306330e-2 4.599480150443e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013202580997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.949520788313e-1 5.097849734823e-1 4.530346111229e-1 7.549142343092e-1 4.676966379111e-1 5.058769500950e-1 1.857305647923e-1 4.800983000877e-1 4.724388816323e-2 3.273882486189e-2 5.948885348922e-3 2.870805638719e-2 4.647457560410e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993042103315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.966412188171e-1 5.831600270691e-1 3.911717832834e-1 5.995872857490e-1 3.957846641997e-1 4.950546871382e-1 2.925796510963e-1 5.541715586917e-1 5.797686668347e-2 5.832676190585e-2 5.712252052686e-2 6.108989653522e-2 5.037518161946e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979687130865e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.964273090006e-1 5.842338237232e-1 4.070465206661e-1 5.663295618676e-1 3.917944896532e-1 4.979572659068e-1 2.961311906847e-1 5.594219062805e-1 5.137282619539e-2 4.700890458676e-2 6.860426568097e-2 6.455348077813e-2 4.880558584063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012946513786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899280012330e-1 5.115110244950e-1 4.619905056624e-1 7.476061294107e-1 4.664606735040e-1 4.972347634677e-1 1.978929408256e-1 4.786607564848e-1 4.775510843149e-2 3.048453842798e-2 8.376465675566e-3 2.934860328626e-2 4.569700288132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997498262919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791100855533e-1 5.182675848005e-1 4.484388442765e-1 7.605154166727e-1 4.455363413794e-1 5.055697641353e-1 1.749134567870e-1 5.012218128895e-1 4.787742313869e-2 3.255220272661e-2 2.236623181686e-3 3.448432274953e-2 4.677438462830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999858581050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.823420083907e-1 5.165571646308e-1 4.442539864102e-1 7.560219137071e-1 4.488905067868e-1 5.009413193590e-1 1.786004500629e-1 5.064457206988e-1 4.562304071596e-2 3.349944397950e-2 2.941816847190e-3 3.487250903033e-2 4.886870043063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994644523795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779636573719e-1 5.198040289238e-1 4.379234419996e-1 7.474104555777e-1 4.459014865146e-1 5.064888476912e-1 1.814045547416e-1 5.096954545717e-1 4.568880180013e-2 3.347961928693e-2 2.968286088580e-3 3.569495234251e-2 5.022093688484e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015534363780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947352236405e-1 5.097445393547e-1 4.520663657121e-1 7.521639558422e-1 4.886249791896e-1 5.030105410921e-1 1.904506301727e-1 4.646856696077e-1 4.652934652623e-2 3.224176023683e-2 8.451776689358e-3 2.653276051362e-2 4.629681520228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011540938213e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983189300252e-1 5.077831609213e-1 4.524373900355e-1 7.383341772493e-1 4.735822770331e-1 5.007719635425e-1 1.961227712117e-1 4.817386069148e-1 4.641581184237e-2 3.403839630532e-2 7.706927608753e-3 2.709015335833e-2 4.720037216502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024308601866e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997627691756e-1 5.047944623142e-1 4.661191245174e-1 7.707734617457e-1 4.553949022298e-1 4.781189161254e-1 1.812561494808e-1 5.058663038016e-1 4.648757877191e-2 2.652582565451e-2 5.623124634861e-3 3.461816744738e-2 4.896781596680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986847633574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937299200537e-1 5.868575692736e-1 3.878556758308e-1 5.595288993686e-1 4.272074651305e-1 5.423081510074e-1 3.018421889344e-1 5.051226782770e-1 4.698812479649e-2 6.418140628077e-2 6.877721039040e-2 4.980023623336e-2 5.264810799763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974453242378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890625042042e-1 5.887375923748e-1 4.027517081236e-1 5.941509655601e-1 3.648242040475e-1 5.405615053149e-1 2.855224226512e-1 5.294130970476e-1 5.240954278989e-2 5.376990757434e-2 5.421636397350e-2 6.607274404462e-2 5.296068467226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982563019160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988086344133e-1 5.803359453404e-1 4.053840566128e-1 5.842636472031e-1 3.997463337685e-1 5.327861961836e-1 2.961283085713e-1 5.077583018667e-1 4.986315687792e-2 5.701183618131e-2 6.471321505496e-2 5.426073378967e-2 5.150265329628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992104294752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.945324190930e-1 5.812130761872e-1 3.989068568927e-1 5.881531117309e-1 4.073520803122e-1 5.308244029569e-1 3.023206552516e-1 5.036705272499e-1 5.031050937578e-2 6.451672871632e-2 6.057931022140e-2 5.481101759718e-2 5.491359916668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032745817981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.166378778871e-1 4.966658253053e-1 4.642511090600e-1 7.791153917804e-1 4.632444114759e-1 4.761396425891e-1 1.746643516066e-1 5.019406358508e-1 4.703019252623e-2 2.674112187397e-2 6.059712636855e-3 3.199825932593e-2 4.825728606252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000160220823e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768203173114e-1 5.172596420272e-1 4.490479195346e-1 7.539258022073e-1 4.465288743890e-1 4.957073467658e-1 1.833595759626e-1 5.086906970643e-1 4.626759465387e-2 3.368951273886e-2 2.806218627423e-3 3.784943874438e-2 4.820728079628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994469483307e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794235766318e-1 5.174660751513e-1 4.576839189914e-1 7.460280261558e-1 4.376154130769e-1 4.935291047743e-1 1.859870187492e-1 5.105711310697e-1 4.686074089617e-2 3.188592946303e-2 4.485528016128e-3 3.601940510157e-2 4.691361522925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011901923953e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932773349698e-1 5.097330022826e-1 4.404998514169e-1 7.558262853705e-1 4.707726284838e-1 5.154385919930e-1 1.849013781105e-1 4.779660207438e-1 4.957660061070e-2 3.500329359289e-2 5.378837152839e-3 2.771959849246e-2 4.580850073338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009514505067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.978581191694e-1 5.079607289386e-1 4.417627766652e-1 7.598800894476e-1 4.630068111117e-1 5.151457413948e-1 1.793653879336e-1 4.822854840001e-1 4.986167347077e-2 3.362228504077e-2 4.751839583932e-3 2.852963984653e-2 4.548392846430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973851825083e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.908339584387e-1 5.864346757209e-1 4.045588788866e-1 5.731484389749e-1 3.848463761505e-1 5.364009167376e-1 2.971252744234e-1 5.229958826302e-1 5.058715497425e-2 5.647316520412e-2 6.499741947291e-2 5.485322715383e-2 5.059645631540e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995753771695e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813574380708e-1 5.156221558344e-1 4.618593750833e-1 7.498892459805e-1 4.469654431390e-1 4.916819172909e-1 1.885734725716e-1 4.946665089155e-1 4.804311432765e-2 3.394297476113e-2 5.230681116804e-3 3.266286325293e-2 4.525858135025e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997572137432e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841933556166e-1 5.146322835371e-1 4.513969965774e-1 7.583257991037e-1 4.554595904291e-1 4.912909597664e-1 1.812964806418e-1 4.983761920505e-1 4.626526566883e-2 3.133058051096e-2 4.685005290308e-3 3.362343767128e-2 4.669619056779e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000507210121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802414479388e-1 5.176745589758e-1 4.501721622949e-1 7.602605285927e-1 4.584838381462e-1 4.965471277712e-1 1.758949144001e-1 4.965883841351e-1 4.619289511844e-2 3.390644952729e-2 2.780017199010e-3 3.384803071720e-2 4.791685530384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996231756480e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826148728981e-1 5.169129143012e-1 4.545233527833e-1 7.629079356546e-1 4.446497542799e-1 4.969357349596e-1 1.724263988596e-1 5.011972095417e-1 4.770345090562e-2 3.508717582134e-2 1.911915066189e-3 3.277113672142e-2 4.658990468711e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000931713272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836260582115e-1 5.143351439391e-1 4.531632486507e-1 7.643157871275e-1 4.479434462802e-1 4.913848852227e-1 1.770463008133e-1 5.043489001496e-1 4.582726816830e-2 3.399228245759e-2 3.610274796151e-3 3.364580222167e-2 4.769231523375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997754493787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.876474248807e-1 5.136096076107e-1 4.507200308072e-1 7.648836662346e-1 4.532674296883e-1 5.036138865225e-1 1.683241618753e-1 4.921827717135e-1 4.843742075517e-2 3.499442815333e-2 2.875661789425e-3 3.214180784974e-2 4.505619590628e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001014691473e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.870586896476e-1 5.134454660722e-1 4.484400908787e-1 7.702789634094e-1 4.551677238968e-1 5.042666660706e-1 1.687081732394e-1 4.906723315057e-1 4.835257910253e-2 3.542524196679e-2 2.142037119162e-3 3.175430667836e-2 4.530242188586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991921886049e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804866420813e-1 5.168436635039e-1 4.515418959116e-1 7.465837925208e-1 4.463406809901e-1 5.020387858511e-1 1.884484562282e-1 4.945393752471e-1 4.878041223352e-2 3.545368065763e-2 3.702009987590e-3 3.163312110462e-2 4.552936973119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013503962119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.922906053052e-1 5.098820144316e-1 4.841547946418e-1 7.400694609635e-1 4.412882121510e-1 4.609293252928e-1 2.008576124484e-1 5.220028587977e-1 4.532735858182e-2 2.446949867449e-2 8.467238200540e-3 3.588291302905e-2 4.788206960145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999855595790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782404639936e-1 5.181306329645e-1 4.462284680119e-1 7.609452866581e-1 4.461182840422e-1 5.016971185950e-1 1.755408334272e-1 5.064389979060e-1 4.725418241247e-2 3.334277280994e-2 2.259043757609e-3 3.603653654194e-2 4.762297466972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993124721802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806824968071e-1 5.185625878167e-1 4.474236893344e-1 7.463943563096e-1 4.477956269717e-1 4.994054376568e-1 1.830671668708e-1 5.054760889596e-1 4.706156033733e-2 3.286688426000e-2 4.097183845832e-3 3.289961733335e-2 4.739202529840e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014609285030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988005954210e-1 5.057055592091e-1 4.961828424789e-1 7.347694468406e-1 4.477333634147e-1 4.501769434933e-1 2.049414123696e-1 5.149853039644e-1 4.490389762531e-2 2.422864240803e-2 1.004089778197e-2 3.510801066896e-2 4.703236935417e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994425576982e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766984759022e-1 5.187370192758e-1 4.501758096901e-1 7.422134915294e-1 4.423059225413e-1 5.034452163803e-1 1.920833401595e-1 5.018986340405e-1 4.838259951949e-2 3.506949471210e-2 4.800341421783e-3 3.277658595922e-2 4.583864585050e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991743728598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.758389671688e-1 5.217061375184e-1 4.408395569186e-1 7.495322702881e-1 4.429759788345e-1 5.053985390702e-1 1.785357679551e-1 5.117687941170e-1 4.766221952165e-2 3.282262678756e-2 2.674693583135e-3 3.385742731101e-2 4.813074952369e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998330702938e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.750609034848e-1 5.204755715653e-1 4.497301373532e-1 7.506181875016e-1 4.389799280101e-1 5.003201005969e-1 1.803008474913e-1 5.136121795294e-1 4.733457874911e-2 3.240709117042e-2 2.753067324318e-3 3.865554436530e-2 4.808256579632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024410647856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.064034353194e-1 5.002556072605e-1 4.855142558064e-1 7.663256021709e-1 4.521362810155e-1 4.589403187124e-1 1.848877751802e-1 5.079427963730e-1 4.542634021013e-2 2.541449875679e-2 8.195786640960e-3 3.559692995871e-2 4.737102045087e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995834107904e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784420145809e-1 5.184759278037e-1 4.492645631425e-1 7.580813819193e-1 4.456263003626e-1 4.998022307828e-1 1.789338276576e-1 5.039145130261e-1 4.681472059545e-2 3.396288697607e-2 2.502455819840e-3 3.257000662363e-2 4.744327861314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996216327239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.830687617884e-1 5.164018982800e-1 4.490772294008e-1 7.604514154926e-1 4.499480265186e-1 5.006233590948e-1 1.757428915971e-1 4.987451655253e-1 4.765003261696e-2 3.351857126422e-2 3.132064164477e-3 3.140516004434e-2 4.645175145191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002944518451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841995534877e-1 5.150421151308e-1 4.555007347964e-1 7.518308062091e-1 4.476337739064e-1 4.977575468362e-1 1.797479331273e-1 5.029548323138e-1 4.819170092899e-2 3.286168603470e-2 3.789608573869e-3 3.696838499526e-2 4.646584211001e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022242425640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.035976691547e-1 5.031768205267e-1 4.944972592745e-1 7.513736434073e-1 4.540413326910e-1 4.520170513238e-1 1.946526905251e-1 5.084867305882e-1 4.478288944568e-2 2.396631552262e-2 9.212363610354e-3 3.531519160155e-2 4.712246796827e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995135802283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817852904363e-1 5.164854773056e-1 4.519707735036e-1 7.532383588299e-1 4.453853329856e-1 5.018881802968e-1 1.806233622448e-1 4.992573329524e-1 4.815857396361e-2 3.468810334516e-2 3.574272178334e-3 3.195139440923e-2 4.612934983149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996190847827e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839804349435e-1 5.164970639067e-1 4.509594221875e-1 7.647398557632e-1 4.538781441704e-1 4.966962020146e-1 1.695259684557e-1 4.986291987023e-1 4.671596344247e-2 3.269050677555e-2 2.217566532640e-3 3.231131100066e-2 4.734920993175e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992440449058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796435249642e-1 5.185032008483e-1 4.509431218304e-1 7.521859131750e-1 4.489032860443e-1 4.950401953522e-1 1.807285992144e-1 5.025999553640e-1 4.732782687711e-2 3.218301224281e-2 3.989924172172e-3 3.376836419014e-2 4.662352478270e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995964600371e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803033404983e-1 5.167566536165e-1 4.656972184666e-1 7.456481999240e-1 4.462519488985e-1 4.865078884662e-1 1.919729573224e-1 4.965011652578e-1 4.780858128988e-2 3.388918183343e-2 6.129923229438e-3 3.328595070472e-2 4.521159086338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011565897588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937645131923e-1 5.088461167690e-1 4.797400195720e-1 7.501248833741e-1 4.497433958429e-1 4.619249778874e-1 1.933504167179e-1 5.133713066139e-1 4.498192528601e-2 2.558075577727e-2 8.057907790830e-3 3.427351506874e-2 4.780616369544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995885330972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806267643628e-1 5.173798487976e-1 4.463797771806e-1 7.492798134065e-1 4.526590266539e-1 5.051438210593e-1 1.821121372804e-1 4.972679222970e-1 4.770749760530e-2 3.431228993100e-2 3.962843298809e-3 3.307177726757e-2 4.598181183163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997606037511e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808795261445e-1 5.174238881242e-1 4.475680487608e-1 7.682500759991e-1 4.505573262255e-1 5.034713058425e-1 1.697588742490e-1 4.974815254770e-1 4.843032317509e-2 3.372221686716e-2 1.958321584029e-3 3.184125853171e-2 4.626334653077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001519072341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762578887423e-1 5.197368372010e-1 4.537500105326e-1 7.567005720105e-1 4.490716569873e-1 4.925944535513e-1 1.822913452852e-1 5.037385977673e-1 4.621154173300e-2 3.563355404991e-2 3.516899625986e-3 3.410020033681e-2 4.791551451802e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003700164246e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847866171411e-1 5.144733510986e-1 4.537418507826e-1 7.569140098932e-1 4.546227444136e-1 4.913301923478e-1 1.795944216139e-1 5.015887793601e-1 4.612458564153e-2 3.267091098281e-2 3.974801358854e-3 3.638556099891e-2 4.749233861334e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994782636619e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774276790673e-1 5.187837117162e-1 4.451383116314e-1 7.504276249193e-1 4.385283349168e-1 5.070773711057e-1 1.819250868406e-1 5.079365245780e-1 4.827761387185e-2 3.405727273291e-2 2.988549265418e-3 3.556622457566e-2 4.664833139825e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017145378675e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972305258493e-1 5.076691935330e-1 4.397319764367e-1 7.625178745252e-1 4.708989381512e-1 5.122630148768e-1 1.838193267963e-1 4.807980156841e-1 4.837416837073e-2 3.415083021574e-2 5.312427632904e-3 2.710407771367e-2 4.727500888965e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985389875652e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890814212324e-1 5.873323126955e-1 3.880908654069e-1 5.838242644252e-1 3.880596634734e-1 5.494813874564e-1 2.945822861260e-1 5.214459376696e-1 5.192701715186e-2 5.957847171186e-2 6.118833132776e-2 5.716956504808e-2 5.362835192705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018525373726e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938435612034e-1 5.088206329758e-1 4.889536962149e-1 7.439911981184e-1 4.494116148664e-1 4.574844910641e-1 1.995436589032e-1 5.120672803510e-1 4.509979777853e-2 2.413840239403e-2 8.908530105101e-3 3.875479001106e-2 4.750771974047e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013889117501e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.896124752587e-1 5.134558945806e-1 4.697754933951e-1 7.670107565790e-1 4.355689742798e-1 4.759208218408e-1 1.716584963124e-1 5.254752093542e-1 4.704664544228e-2 2.612222924795e-2 3.905351179086e-3 3.873448593705e-2 4.960228409385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978012481437e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944522688523e-1 5.864809114958e-1 3.771265951256e-1 5.806625445360e-1 3.951480876088e-1 5.507229065471e-1 2.915638826708e-1 5.218096231096e-1 5.017953621000e-2 6.123472054339e-2 6.362059103314e-2 5.151891273843e-2 5.349190096561e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016180528574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954180175944e-1 5.079301286267e-1 4.457677000277e-1 7.570816297210e-1 4.791631849848e-1 5.060315121121e-1 1.903176176561e-1 4.740161835327e-1 4.677287798721e-2 3.383443377085e-2 6.831543769431e-3 2.614059566515e-2 4.687510312544e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012155799012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.928865559309e-1 5.089869482525e-1 4.624322060683e-1 7.594882991025e-1 4.606605863881e-1 4.960567075801e-1 1.880373195523e-1 4.824404695704e-1 4.823421336824e-2 3.099764990993e-2 7.752441668688e-3 2.864422706779e-2 4.553817455197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995197771258e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786734935068e-1 5.187514033214e-1 4.405378488835e-1 7.522193801563e-1 4.536455120002e-1 5.032795717500e-1 1.775680313078e-1 5.054111954062e-1 4.597485901717e-2 3.308190243588e-2 2.901806778994e-3 3.407782548889e-2 4.907494120476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995462822079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799368005121e-1 5.174935698710e-1 4.410417874543e-1 7.525482803917e-1 4.602309440949e-1 5.025957954093e-1 1.801474019181e-1 4.981365002790e-1 4.548835097049e-2 3.334532761369e-2 4.073804615619e-3 3.221968226348e-2 4.820457668507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014858622574e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.003423211578e-1 5.070447059569e-1 4.613993288361e-1 7.503655907133e-1 4.628672838621e-1 5.087007006155e-1 1.856600567293e-1 4.760536575344e-1 4.970137623546e-2 3.522392897178e-2 5.803942511988e-3 2.701682867924e-2 4.467890076991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039385028835e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.123171110413e-1 5.032127504943e-1 4.802140005131e-1 7.603244159968e-1 4.986254072527e-1 4.876240843287e-1 1.871396483005e-1 4.496147593543e-1 4.814385671197e-2 2.897674931995e-2 1.302388794009e-2 2.451445626410e-2 4.565390131680e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973983407810e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.974550063884e-1 5.871831742389e-1 4.196691930575e-1 5.490182139342e-1 3.966839134307e-1 5.050570404873e-1 2.891728216024e-1 5.544113443405e-1 4.973081074556e-2 4.273119299247e-2 7.136506679301e-2 6.387788771317e-2 4.762774208602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996622763418e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.978428247671e-1 5.827368985828e-1 3.772535472076e-1 6.087260770833e-1 4.064099097787e-1 5.103990290921e-1 2.880747025604e-1 5.400119233197e-1 6.100113974410e-2 6.615483835669e-2 5.041420946971e-2 5.765701211380e-2 4.994065134198e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023843132634e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012452761021e-1 5.057666152798e-1 4.604882270388e-1 7.614633327660e-1 4.542671084852e-1 5.063129147770e-1 1.774083821224e-1 4.921256231300e-1 4.941267893534e-2 3.463916824347e-2 3.173555567541e-3 3.006000918406e-2 4.748024100196e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991592444425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.014502980087e-1 5.798780831224e-1 4.108356437821e-1 5.927543640620e-1 3.765692634308e-1 5.307889387058e-1 2.979294293626e-1 5.224193931293e-1 5.251211716002e-2 5.451313266132e-2 5.857411756151e-2 6.007245319846e-2 5.329521024005e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981581486991e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914052446228e-1 5.862743375767e-1 3.820554841122e-1 5.570521077544e-1 4.259080425662e-1 5.423830620920e-1 3.062697335066e-1 5.052416778557e-1 4.670188403211e-2 6.513251606768e-2 6.796703517075e-2 5.106979595705e-2 5.412056567682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019741503433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008301348993e-1 5.050034049234e-1 4.616208781006e-1 7.699782899141e-1 4.539413552036e-1 4.800205486385e-1 1.767463424032e-1 5.090502501813e-1 4.635968251697e-2 2.716665700785e-2 4.658886381288e-3 3.524581247075e-2 4.911926079209e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995059639598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798300326008e-1 5.167829973719e-1 4.573348428094e-1 7.549931319371e-1 4.412683356014e-1 4.945813229167e-1 1.794462564510e-1 5.062539681063e-1 4.748711128407e-2 3.069821885145e-2 3.408260496732e-3 3.643764048891e-2 4.653752068226e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977196968240e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.894663028377e-1 5.896072709284e-1 3.940853177526e-1 5.518237652150e-1 4.193309082429e-1 5.438331760440e-1 2.957752420850e-1 5.156020355185e-1 4.688208235259e-2 5.934306946924e-2 6.985727658113e-2 4.969337840163e-2 5.189714281133e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997133472583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.022686345940e-1 5.792603294644e-1 3.941047431307e-1 6.061513565161e-1 3.952803569279e-1 5.350113501622e-1 2.896929747499e-1 5.136411635842e-1 5.202801396957e-2 5.943835242376e-2 5.474557811463e-2 5.890594954217e-2 5.660466940371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018873874439e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.022629018711e-1 5.033872421478e-1 4.874279163223e-1 7.597938020628e-1 4.514600392334e-1 4.553671522866e-1 1.862838160311e-1 5.124059583566e-1 4.539364854028e-2 2.541205711587e-2 6.669635989481e-3 3.508515163709e-2 4.792455284503e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995447349952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.850869931673e-1 5.155269003738e-1 4.523350149962e-1 7.531383105755e-1 4.494065176239e-1 4.950535706773e-1 1.786792598902e-1 5.035671202126e-1 4.664875981070e-2 3.175153609772e-2 3.686768157382e-3 3.357011831262e-2 4.699648005671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975123657022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.865397446444e-1 5.910633504667e-1 4.061105693459e-1 5.567546039577e-1 3.927344805501e-1 5.376004093739e-1 2.997375358796e-1 5.260149392194e-1 4.839277305872e-2 5.711918229706e-2 6.851211357144e-2 5.373086960075e-2 5.081308505658e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027178222803e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.026707107184e-1 5.076362784954e-1 4.309300036924e-1 7.742154962755e-1 5.060119114491e-1 5.219049779213e-1 1.721560899864e-1 4.516803779821e-1 4.907569485214e-2 3.238060994550e-2 8.887554238479e-3 2.315318603800e-2 4.647533120856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995559563272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783076703603e-1 5.177078779607e-1 4.555160972620e-1 7.469564017779e-1 4.403248830331e-1 5.067265806840e-1 1.849435535406e-1 4.985829959517e-1 4.984732881579e-2 3.614076749100e-2 2.929712922223e-3 3.230261628320e-2 4.527307718973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989888266374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778089768387e-1 5.188334723120e-1 4.478588793449e-1 7.523919249801e-1 4.430237148322e-1 5.037856631130e-1 1.773657659922e-1 5.055628967440e-1 4.758243517913e-2 3.303043792809e-2 2.948488082448e-3 3.321381794694e-2 4.648179308035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035760293786e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.187588009156e-1 4.965163575048e-1 4.785819412073e-1 7.465435032227e-1 4.859362185964e-1 4.834566937627e-1 2.042357570587e-1 4.623810280812e-1 4.767131815142e-2 2.587946903136e-2 1.383596741509e-2 2.752754312958e-2 4.443569570917e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985417278084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.848126736115e-1 5.873514258060e-1 3.883791633576e-1 5.883969926644e-1 3.974956845847e-1 5.364355130951e-1 3.018688456007e-1 5.124981953128e-1 5.054330496258e-2 6.305365456417e-2 5.794865122226e-2 5.882225041563e-2 5.781092288619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021562290195e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.044381288610e-1 5.034854882910e-1 4.714469330319e-1 7.635833882510e-1 4.586534485498e-1 4.701986298422e-1 1.817567799968e-1 5.060157108577e-1 4.588624242740e-2 2.687953603949e-2 5.288072318202e-3 3.514004280089e-2 4.878988892777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017258661393e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992605404095e-1 5.052259063963e-1 4.674581585601e-1 7.553373425718e-1 4.470781981013e-1 4.924509266961e-1 1.920619867776e-1 4.964158902903e-1 4.793158222760e-2 3.063758249043e-2 6.173534222177e-3 3.132994966301e-2 4.589706298655e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011195555291e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921416242212e-1 5.095536024671e-1 4.605875770990e-1 7.508165564787e-1 4.509045104750e-1 4.939959553708e-1 1.972564355320e-1 4.925251223622e-1 4.785376724887e-2 3.072199475676e-2 7.833915038978e-3 3.101555529417e-2 4.598893894612e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991990034275e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.992894299354e-1 5.793473006228e-1 4.069138620439e-1 5.792993225493e-1 3.988982087058e-1 4.738341546344e-1 3.027623491001e-1 5.643651912557e-1 5.276314509454e-2 4.804650784673e-2 6.859049264004e-2 6.675748003723e-2 5.112258980933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995297687795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052209607283e-1 5.768372649459e-1 3.939236297965e-1 6.055548418146e-1 4.070384751051e-1 4.754772470635e-1 2.935558194916e-1 5.529988092754e-1 5.642110130809e-2 5.519650956966e-2 5.938925298305e-2 6.256763419940e-2 5.111614151440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008800918066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924187051366e-1 5.094434155062e-1 4.581342222645e-1 7.512563608799e-1 4.480659638396e-1 4.986795641189e-1 1.949603326947e-1 4.918497483431e-1 4.839172876774e-2 3.274811640588e-2 6.334587529211e-3 3.080900559501e-2 4.570916698517e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014336252607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.886313640157e-1 5.133535419396e-1 4.696466984356e-1 7.542173607316e-1 4.453253684619e-1 4.766717910908e-1 1.851657042861e-1 5.192277693267e-1 4.590666207680e-2 2.586346534079e-2 5.670406699136e-3 3.575524789596e-2 4.890087230593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998452595136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761328823973e-1 5.201763384988e-1 4.324972977905e-1 7.551746077359e-1 4.489934602318e-1 5.111988669668e-1 1.802826769321e-1 5.063412386764e-1 4.717902107276e-2 3.399214820492e-2 2.974322200882e-3 3.494282299449e-2 4.856691143328e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994645085238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766427334139e-1 5.198989465624e-1 4.474939937702e-1 7.517351574052e-1 4.434789072966e-1 4.991148585485e-1 1.814254098843e-1 5.079255484485e-1 4.650282499610e-2 3.366530833386e-2 3.697157912948e-3 3.460619951767e-2 4.845803914811e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017967325221e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.970883914409e-1 5.068720278622e-1 4.671442741985e-1 7.621184406817e-1 4.474542572874e-1 4.784835504403e-1 1.830231871287e-1 5.141282045517e-1 4.608823198988e-2 2.650667233361e-2 5.523420410896e-3 3.491162335092e-2 4.862504354391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994317242184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775018509856e-1 5.196916502028e-1 4.466775562513e-1 7.535458899007e-1 4.439311222923e-1 5.066064341870e-1 1.773666998976e-1 5.041901097562e-1 4.817505675397e-2 3.401780952276e-2 2.411486956206e-3 3.337271037426e-2 4.682886510305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993146269488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.763285214396e-1 5.196559698684e-1 4.456753240104e-1 7.515731950954e-1 4.392713127197e-1 5.035011746892e-1 1.798834528409e-1 5.122841619905e-1 4.751189974827e-2 3.332714223458e-2 2.742871851343e-3 3.389187657687e-2 4.749936642302e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998227440673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788941621184e-1 5.177473725484e-1 4.493919685426e-1 7.617687416068e-1 4.458684902668e-1 5.005434069844e-1 1.750806883810e-1 5.044901227166e-1 4.690726559779e-2 3.307078875838e-2 2.369180687765e-3 3.470642243063e-2 4.738883003317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997140706503e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813230317779e-1 5.170842970207e-1 4.454770769107e-1 7.616402564136e-1 4.427285435056e-1 5.060704411091e-1 1.713529996595e-1 5.080331146913e-1 4.678703518898e-2 3.271791064128e-2 1.733063937865e-3 3.428449850168e-2 4.790843714521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020211650549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.997272311712e-1 5.053820783293e-1 4.671774492510e-1 7.585579405511e-1 4.620310397831e-1 5.012552888861e-1 1.835683532700e-1 4.786323055481e-1 4.952030006089e-2 3.512494446942e-2 5.967939657965e-3 2.808490110453e-2 4.518187846684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993568689919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770448591426e-1 5.184785695444e-1 4.365642476890e-1 7.514426366179e-1 4.572516974475e-1 5.116025737851e-1 1.822511430732e-1 4.945132720310e-1 4.698344411922e-2 3.590095794842e-2 3.472171484357e-3 3.088247945090e-2 4.718063758535e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017659947771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992519066964e-1 5.057546092079e-1 4.529172899033e-1 7.506549908027e-1 4.843461581796e-1 5.070642443280e-1 1.913172871527e-1 4.652720655938e-1 4.757683859114e-2 3.314912003934e-2 7.282767959641e-3 2.731894734321e-2 4.575372197383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995665848255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.008849035569e-1 5.806935920487e-1 3.861547320061e-1 6.078918747762e-1 3.951495513986e-1 5.112206769725e-1 2.924305112392e-1 5.397726491286e-1 6.074077957528e-2 6.545971371666e-2 5.190463114948e-2 5.306183717897e-2 5.030039550804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014804486887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.947538655596e-1 5.099613283012e-1 4.610156955505e-1 7.530949470025e-1 4.612209150791e-1 5.030849048629e-1 1.847699271689e-1 4.848015580683e-1 4.806152137216e-2 3.381143868585e-2 5.975545221410e-3 2.756871291204e-2 4.668412710279e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984967226957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.930004567489e-1 5.840872917263e-1 4.053911018809e-1 5.805188405526e-1 3.969084366678e-1 5.048578639961e-1 2.908104716095e-1 5.490050319720e-1 5.487872453424e-2 5.464844677287e-2 6.176686202843e-2 6.184226657963e-2 4.725143188807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994417093725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.051903352642e-1 5.787527672944e-1 4.124053058904e-1 5.917551829087e-1 3.926705633587e-1 5.049307407987e-1 2.892835742224e-1 5.413941123377e-1 5.534726876932e-2 5.627874996740e-2 6.102390345351e-2 5.771070801712e-2 4.767388144232e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018489289173e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010637046624e-1 5.039294968850e-1 4.604052974679e-1 7.534513731706e-1 4.847872306736e-1 4.983002650868e-1 1.915965064127e-1 4.646282782496e-1 4.710796209047e-2 3.136960266902e-2 8.144963118850e-3 2.811251264466e-2 4.559209604141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993311819771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831124855808e-1 5.164118906529e-1 4.494708025473e-1 7.571772471820e-1 4.433157037808e-1 5.016118254181e-1 1.741466286527e-1 5.074344216883e-1 4.720345093431e-2 3.128438269148e-2 2.646222615306e-3 3.234271623840e-2 4.715404178906e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993846667916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797907667482e-1 5.175995145501e-1 4.380521905189e-1 7.532973098857e-1 4.515531170178e-1 5.061336459806e-1 1.801208702083e-1 5.037792256127e-1 4.599801298416e-2 3.283152668924e-2 3.083545468304e-3 3.306896493007e-2 4.853797732181e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994935947672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809282636477e-1 5.180502319929e-1 4.415323375485e-1 7.534301193246e-1 4.537722386254e-1 5.031667936910e-1 1.768544602608e-1 5.033607548761e-1 4.581795541037e-2 3.306069688249e-2 2.963227219687e-3 3.309675669688e-2 4.890211149567e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994353195461e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.800320244248e-1 5.176289721873e-1 4.491302212142e-1 7.554514734010e-1 4.441508308146e-1 5.054955136559e-1 1.763615718291e-1 5.019267035689e-1 4.812175165312e-2 3.362393488944e-2 2.662164351872e-3 3.328790008887e-2 4.648013338145e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994251655508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.835891415456e-1 5.158591680085e-1 4.495080582485e-1 7.604913603177e-1 4.453369615866e-1 4.982361083817e-1 1.727941532244e-1 5.072167980224e-1 4.655609589089e-2 3.198962733929e-2 2.346716776715e-3 3.265273966905e-2 4.767472649616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995523602781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822788386856e-1 5.166990205295e-1 4.449505402723e-1 7.600802401810e-1 4.492021762542e-1 5.065575620295e-1 1.721396236365e-1 5.027485548866e-1 4.744238223457e-2 3.224674424137e-2 1.882769328083e-3 3.211703605643e-2 4.717811444507e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994857839092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808393132713e-1 5.167520715197e-1 4.483781345874e-1 7.577905799946e-1 4.464115055653e-1 5.029260492191e-1 1.763001270184e-1 5.020751175808e-1 4.768839473108e-2 3.294375774749e-2 2.322268417063e-3 3.369649097666e-2 4.673402846308e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018516791159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985007847766e-1 5.076947857612e-1 4.753964901624e-1 7.598712791984e-1 4.496486864494e-1 4.696408823434e-1 1.808617705782e-1 5.149256315845e-1 4.558994603664e-2 2.558589948095e-2 4.965735862672e-3 3.660634874808e-2 4.922855017635e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997178961004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780529195352e-1 5.186880127580e-1 4.459616184462e-1 7.542954089875e-1 4.484566334781e-1 5.058587259149e-1 1.785808258176e-1 5.027547206815e-1 4.807104400617e-2 3.344732165060e-2 2.681811135058e-3 3.377824044151e-2 4.655167815153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995812316364e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814727221041e-1 5.167184127738e-1 4.496513469118e-1 7.593258935390e-1 4.436850741373e-1 5.026552336447e-1 1.749075627040e-1 5.035203489866e-1 4.802216876860e-2 3.381573642221e-2 2.331609012780e-3 3.306483104852e-2 4.664137631063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019703557706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990686218434e-1 5.070979441648e-1 4.487356638206e-1 7.631842970732e-1 4.814939057193e-1 5.035741341286e-1 1.802209278358e-1 4.748780539518e-1 4.759309056599e-2 3.365890037790e-2 5.312819036205e-3 2.779365596893e-2 4.709154321988e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992761193001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980506213114e-1 5.839351053947e-1 3.921185188306e-1 5.851518082282e-1 4.078415192399e-1 5.391580244805e-1 2.909504308223e-1 5.123811579386e-1 4.926273590480e-2 6.210253634702e-2 6.109066492139e-2 5.653259009970e-2 5.418547948211e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997206613990e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762028835871e-1 5.190274962751e-1 4.495110372263e-1 7.575304213032e-1 4.429860842643e-1 4.998918578576e-1 1.802238476366e-1 5.057340806324e-1 4.753247043638e-2 3.385250487381e-2 2.451438190197e-3 3.517824647191e-2 4.708424523552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008134932758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.888831040968e-1 5.134551147052e-1 4.663357150766e-1 7.587633945871e-1 4.414864877165e-1 4.747286461890e-1 1.804673559012e-1 5.223770074334e-1 4.603166488265e-2 2.594307725187e-2 5.121685417380e-3 3.521863999426e-2 4.932303950586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973910683528e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926103979226e-1 5.882409957634e-1 3.910292123017e-1 5.820531287609e-1 3.861375924877e-1 5.486799169595e-1 2.805648824175e-1 5.267537259991e-1 5.035965896145e-2 5.721440687098e-2 6.074376992776e-2 5.734104281554e-2 5.218195234004e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036337851663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.150086481828e-1 4.984391700282e-1 4.721474748176e-1 7.738689034576e-1 4.722223537491e-1 4.728870480806e-1 1.770519594699e-1 4.946654532516e-1 4.634321023210e-2 2.708744220070e-2 8.435055930962e-3 2.950710112267e-2 4.867403113891e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020539466466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952769390143e-1 5.089250035570e-1 4.466403433427e-1 7.698003302955e-1 4.668776832672e-1 5.021090146181e-1 1.737931977633e-1 4.914439637828e-1 4.742754286563e-2 3.636082190569e-2 4.372688374980e-3 2.959650250601e-2 4.791543517277e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.006006507451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826976794185e-1 5.139633698917e-1 4.437328742025e-1 7.737512536459e-1 4.527525307324e-1 5.006004934723e-1 1.717963011216e-1 5.007258731132e-1 4.660570249569e-2 3.440011251002e-2 1.573460903202e-3 3.567807527335e-2 4.772878067123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000231040759e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793327240423e-1 5.165948855441e-1 4.476906588012e-1 7.538142824960e-1 4.541819220536e-1 4.987448239417e-1 1.818747556726e-1 5.000386871134e-1 4.664235721064e-2 3.515788883680e-2 2.707417998618e-3 3.589262825505e-2 4.755800879246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992932550010e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779479809280e-1 5.193200955225e-1 4.462309659258e-1 7.518185849287e-1 4.439350228842e-1 5.084537804153e-1 1.788911965643e-1 5.007326185027e-1 4.908238775576e-2 3.383007101510e-2 2.417939461074e-3 3.414797973137e-2 4.612392637553e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985044026088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902669569087e-1 5.866205150008e-1 3.866828039662e-1 5.847054250366e-1 3.968810145013e-1 5.465286926425e-1 2.915054377505e-1 5.193238481191e-1 4.987146940959e-2 6.195842515373e-2 6.153586055361e-2 5.486811695006e-2 5.429546009552e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980592317527e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947452033017e-1 5.852708776316e-1 3.941615915668e-1 5.849096842426e-1 3.894731286296e-1 5.436148652917e-1 2.880006174552e-1 5.208890326898e-1 5.071839160253e-2 5.789974958564e-2 6.178967645416e-2 5.691605578640e-2 5.220344328925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013763886946e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.936678671683e-1 5.104705977124e-1 4.744227693980e-1 7.584598795358e-1 4.465671426192e-1 4.676513285523e-1 1.830117037475e-1 5.185144311059e-1 4.588946408841e-2 2.542645050632e-2 5.753990643481e-3 3.515406249394e-2 4.877419937441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996787977625e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803375796914e-1 5.173494025801e-1 4.479207832092e-1 7.561466937429e-1 4.478270348391e-1 5.031888693486e-1 1.775339436473e-1 5.027366720790e-1 4.778531851010e-2 3.311307203111e-2 2.452518646705e-3 3.369662534343e-2 4.669946395574e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997325260930e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788420647466e-1 5.188668797284e-1 4.413220618797e-1 7.564557051644e-1 4.443066441777e-1 5.081991718943e-1 1.763640272524e-1 5.089790441019e-1 4.720767873868e-2 3.296633391006e-2 2.012039078161e-3 3.339212783694e-2 4.841148242119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011662653519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.921570565392e-1 5.105858971051e-1 4.427744846039e-1 7.537721125120e-1 4.755868148146e-1 5.109071280754e-1 1.848606950138e-1 4.799756281568e-1 4.763020461936e-2 3.328261447937e-2 5.771313560679e-3 2.749638111756e-2 4.686232292151e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994655261636e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799272334045e-1 5.179152498697e-1 4.496705422634e-1 7.551801338144e-1 4.403716006609e-1 5.066813068005e-1 1.761168904744e-1 5.044730783830e-1 4.842187881035e-2 3.349013710790e-2 2.517494061475e-3 3.337788140556e-2 4.651183457979e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994557443402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833676649466e-1 5.170188063875e-1 4.418011379728e-1 7.510815795272e-1 4.568667095895e-1 5.015966510818e-1 1.792709508733e-1 5.003576973315e-1 4.546458933637e-2 3.291254533916e-2 3.565989355643e-3 3.262173571993e-2 4.863138594091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975649318466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938934740204e-1 5.872915662238e-1 4.293289720229e-1 5.495313363996e-1 3.850468185422e-1 4.980245273738e-1 2.946927414625e-1 5.607862972943e-1 5.015201210954e-2 4.365631989858e-2 7.208657568413e-2 6.438630148956e-2 4.677237594465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017972827414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.911407389822e-1 5.133789384380e-1 4.666106311908e-1 7.577804043785e-1 4.699895414016e-1 4.958709537027e-1 1.822879046918e-1 4.794098068105e-1 4.751191059884e-2 3.226087619533e-2 7.027847700612e-3 2.775626624791e-2 4.694700707504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998365620931e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777474241021e-1 5.193894965043e-1 4.469373382139e-1 7.579363493021e-1 4.451100152187e-1 5.042426592315e-1 1.765312033346e-1 5.063534088440e-1 4.769679376435e-2 3.396583582079e-2 2.395279072817e-3 3.257656459000e-2 4.748325293148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002032547238e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827789330943e-1 5.148406580243e-1 4.560487506502e-1 7.601611184144e-1 4.430826712332e-1 4.969835112225e-1 1.813238114749e-1 5.026125995683e-1 4.748218830763e-2 3.365000100862e-2 3.693902407597e-3 3.322276548532e-2 4.615163634683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995390131802e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.786262847667e-1 5.177717392393e-1 4.438273177970e-1 7.540475340358e-1 4.539594642232e-1 5.042078890412e-1 1.804497423781e-1 4.971982896458e-1 4.719285031396e-2 3.500848743614e-2 3.251984289490e-3 3.290065080285e-2 4.694789783218e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020231660641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961753750347e-1 5.072101757062e-1 4.633441150032e-1 7.721561928845e-1 4.511120808075e-1 5.027328950882e-1 1.758842761439e-1 4.884158563433e-1 4.968976565066e-2 3.352514817611e-2 5.193990580599e-3 2.898181951059e-2 4.580996971105e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002323766745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833824015469e-1 5.157653654697e-1 4.536810641616e-1 7.640270356247e-1 4.418296957631e-1 5.059509928907e-1 1.711021295018e-1 5.007832471478e-1 4.948716727842e-2 3.662329450090e-2 1.695184762500e-3 3.253251691783e-2 4.546367117901e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997262788955e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773230165609e-1 5.188294482013e-1 4.509859637978e-1 7.554008818070e-1 4.483613399897e-1 4.968631100937e-1 1.783920897656e-1 5.059542073334e-1 4.649569633833e-2 3.460344807816e-2 3.262112028559e-3 3.308280439261e-2 4.770867056781e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016558940509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.932310067944e-1 5.099741067571e-1 4.461287575285e-1 7.593033382051e-1 4.784530333565e-1 5.080117768557e-1 1.821791005643e-1 4.777461312014e-1 4.779647965553e-2 3.390206649626e-2 5.669895551582e-3 2.703455200998e-2 4.712869553297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999355680532e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812654575494e-1 5.170789555269e-1 4.453718147865e-1 7.638715148085e-1 4.505384243931e-1 5.012930495710e-1 1.732829210273e-1 5.030612605539e-1 4.674872887052e-2 3.348098120566e-2 1.808841811897e-3 3.350374164906e-2 4.804998877820e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997899291762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837064658938e-1 5.149480442357e-1 4.437743793965e-1 7.647861548710e-1 4.523962610060e-1 5.020458012403e-1 1.725536623667e-1 5.015933558555e-1 4.660975710518e-2 3.289287029455e-2 2.322747393222e-3 3.293662964501e-2 4.733316245874e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997799837981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.807101186123e-1 5.169608801927e-1 4.472027691628e-1 7.535570889758e-1 4.431116809174e-1 5.031130596089e-1 1.808791377817e-1 5.084272404386e-1 4.740982925501e-2 3.157127503099e-2 3.106695699376e-3 3.460062256096e-2 4.714943974446e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988650152411e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938077645870e-1 5.852877885559e-1 3.952551020496e-1 5.940061605857e-1 3.854971609179e-1 5.416854604664e-1 2.878533647705e-1 5.224170653469e-1 5.128252372218e-2 5.949208495011e-2 5.826067171900e-2 5.962374760135e-2 5.418125713847e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975103869200e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947372902352e-1 5.860691006163e-1 3.804464000805e-1 5.810086012292e-1 3.993897079988e-1 5.508715443981e-1 2.834018888096e-1 5.223888563336e-1 4.863435951390e-2 6.059254059317e-2 6.356216442130e-2 5.133023723529e-2 5.267117773528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013968718862e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915635265652e-1 5.105784385179e-1 4.622127533795e-1 7.672891076657e-1 4.484125499147e-1 4.796446350642e-1 1.762559227858e-1 5.171027627853e-1 4.633134900898e-2 2.636969685671e-2 4.174059500691e-3 3.451859575291e-2 4.951532106437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996384685495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767398995903e-1 5.190547853775e-1 4.518152231539e-1 7.517723653558e-1 4.418035292730e-1 4.985996730417e-1 1.811250758579e-1 5.087108918160e-1 4.738160991946e-2 3.472632005892e-2 2.952690171609e-3 3.468520100707e-2 4.701742087193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022359721147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994565488348e-1 5.066526531497e-1 4.654525236074e-1 7.642519484547e-1 4.569703217376e-1 4.770199271733e-1 1.777896204431e-1 5.111827158665e-1 4.614315669878e-2 2.632625595331e-2 4.125192914028e-3 3.708837615022e-2 4.990048016375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016671822459e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967134385363e-1 5.086204136518e-1 4.439713063503e-1 7.646926197897e-1 4.700868592897e-1 5.096236296531e-1 1.770097477486e-1 4.836433769405e-1 4.875418926173e-2 3.348975516956e-2 3.823500368281e-3 2.914851181577e-2 4.709447388340e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997242375860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794432823008e-1 5.173750855310e-1 4.504025224861e-1 7.619175082865e-1 4.406220902490e-1 5.039663913573e-1 1.761783394693e-1 5.036926645039e-1 4.838061833262e-2 3.418638281544e-2 2.235796572095e-3 3.280873176945e-2 4.603296218688e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997674120987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.783548771123e-1 5.182482073022e-1 4.425142968608e-1 7.631058579093e-1 4.481789001623e-1 5.034333833904e-1 1.722937134946e-1 5.075153749838e-1 4.684127527148e-2 3.467601697646e-2 1.686809357382e-3 3.270508747059e-2 4.812032069505e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982773387018e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.859286933897e-1 5.877195186802e-1 3.965366924806e-1 5.851657285752e-1 3.851328143707e-1 5.384506478825e-1 2.964356928608e-1 5.228768323509e-1 5.125415929862e-2 6.029331664741e-2 5.988797227959e-2 5.906882210875e-2 5.402249609266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014012843181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960269389100e-1 5.082694822116e-1 4.525674498128e-1 7.529931422665e-1 4.681026002059e-1 5.014136065807e-1 1.853839299099e-1 4.865499462075e-1 4.748517697448e-2 3.285568849955e-2 5.522407228187e-3 2.934974112916e-2 4.749273324513e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992789234956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773167035895e-1 5.194922474332e-1 4.452015570551e-1 7.546094710635e-1 4.447849090446e-1 5.057657514205e-1 1.779741148580e-1 5.046172836500e-1 4.792366255998e-2 3.317214286217e-2 2.556716255876e-3 3.267280748505e-2 4.670186767862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993340570399e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766579225863e-1 5.189677261152e-1 4.497261189938e-1 7.536584399797e-1 4.362754689240e-1 5.024641254937e-1 1.804479671881e-1 5.117564043520e-1 4.792339698800e-2 3.259470240401e-2 2.685753028634e-3 3.329958705971e-2 4.688295728573e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017680711097e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.964501866723e-1 5.078450219989e-1 4.454174944626e-1 7.560785200469e-1 4.779405969091e-1 5.079078686101e-1 1.859038273289e-1 4.785808808516e-1 4.746636640533e-2 3.362066843425e-2 6.379162251085e-3 2.698908504392e-2 4.710103208240e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976045898622e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871914137869e-1 5.884292449240e-1 3.824624044433e-1 5.721429817396e-1 4.018659775095e-1 5.496711830450e-1 2.943233969369e-1 5.202962386933e-1 4.892800446427e-2 6.080436754016e-2 6.515709353016e-2 5.273605185416e-2 5.203754015462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014721910995e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926324329768e-1 5.107553014923e-1 4.647313354727e-1 7.587573353604e-1 4.474526785830e-1 4.808305336664e-1 1.797748896196e-1 5.177566661973e-1 4.630548245130e-2 2.630500736537e-2 5.048658295951e-3 3.547352543841e-2 4.889806407541e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997104861254e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794972633763e-1 5.182842722840e-1 4.427195749382e-1 7.557613956263e-1 4.424388878064e-1 5.069050477667e-1 1.795221715158e-1 5.056505362325e-1 4.814478536573e-2 3.309439616732e-2 3.029045485479e-3 3.485969411752e-2 4.719779057199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994140842017e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787078267502e-1 5.185053632580e-1 4.437495830607e-1 7.586604272235e-1 4.487113948788e-1 5.073516903415e-1 1.734083224874e-1 5.036335823450e-1 4.741677078322e-2 3.234018439686e-2 2.028816383034e-3 3.243984597002e-2 4.718703413894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999969570388e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814850397960e-1 5.167260212921e-1 4.503533822105e-1 7.551966368916e-1 4.477863790963e-1 4.988610733527e-1 1.806705502819e-1 5.052801358606e-1 4.661098525714e-2 3.225599067856e-2 3.347620718288e-3 3.360421257008e-2 4.779154238191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998994575954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827717558733e-1 5.156471339826e-1 4.543714702505e-1 7.544618778563e-1 4.444011904200e-1 4.945502061584e-1 1.806716129018e-1 5.067317471855e-1 4.711086242068e-2 3.203390164767e-2 3.984656902856e-3 3.519029925827e-2 4.706786109559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017633172897e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993554572231e-1 5.058167768978e-1 4.888347457863e-1 7.439068804924e-1 4.508439496510e-1 4.550701316789e-1 1.965534105826e-1 5.159780810713e-1 4.475618681500e-2 2.435513590282e-2 8.362965429933e-3 3.609695815596e-2 4.770249320993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992221018658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796550658832e-1 5.182230988002e-1 4.407566152897e-1 7.509685767012e-1 4.490671864960e-1 5.033356162457e-1 1.786123253697e-1 5.066701710407e-1 4.590296543742e-2 3.268941286230e-2 2.645898912473e-3 3.455349861623e-2 4.914058700321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995219430572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812785229693e-1 5.172175853158e-1 4.501228597106e-1 7.600440430864e-1 4.429210943841e-1 5.022414154265e-1 1.728385632667e-1 5.068302077110e-1 4.756034489662e-2 3.174338528521e-2 2.313532695123e-3 3.310361316555e-2 4.700426265918e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997617126737e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838177788511e-1 5.147680178519e-1 4.550311513627e-1 7.549961461602e-1 4.481352517983e-1 4.960443090235e-1 1.809809599945e-1 5.005988161789e-1 4.737260708230e-2 3.127133646217e-2 4.211474424484e-3 3.424908685448e-2 4.614019069233e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996885747980e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838361568021e-1 5.154937221350e-1 4.493442106822e-1 7.543571716039e-1 4.486303123869e-1 4.983076492590e-1 1.805166654891e-1 5.045678221365e-1 4.665139812619e-2 3.062890922619e-2 4.244179234553e-3 3.322586929546e-2 4.708168160262e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001554747760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221183061868e0 3.969978358836e-1 1.182857985983e0 1.138790504428e0 1.872361524729e0 1.373814050551e-1 7.506183915585e-2 -7.077151196950e-2 5.375006368650e-3 1.665171600794e-2 1.245350471412e-2 9.563771192441e-3 3.648104342017e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992887119198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215590207488e0 3.998279292732e-1 1.697782201257e0 1.128921928722e0 1.352159515617e0 -1.506193546648e-2 7.507880498465e-2 9.102322164577e-2 4.052632070178e-3 1.120060223777e-2 1.267320776162e-2 1.479012273657e-2 4.848680868922e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.986230410234e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206608946493e0 4.057589218699e-1 1.701918982307e0 1.125817375916e0 1.345004659583e0 -1.481078234789e-2 7.519371482540e-2 9.331151086852e-2 3.851037406105e-3 1.136503798989e-2 1.268451018571e-2 1.498047903537e-2 4.546016101920e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991807670834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204976759626e0 4.060572891991e-1 1.162082001890e0 1.140054266533e0 1.874450453729e0 1.462755274853e-1 7.793258933014e-2 -6.822823722843e-2 5.111016110704e-3 1.736541171677e-2 1.250899136577e-2 9.833935495320e-3 3.387665581268e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996651626948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.228826018994e0 3.931266025414e-1 1.696215063193e0 1.135087214516e0 1.350878327879e0 -1.538275660840e-2 7.487193246175e-2 8.617464430270e-2 3.908401927122e-3 1.108961773536e-2 1.247279356868e-2 1.469572800878e-2 4.688038428956e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988697657341e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.208298906277e0 4.038842667604e-1 1.692069402565e0 1.129031894984e0 1.349382862220e0 -1.159252506278e-2 7.562061630789e-2 9.419186999689e-2 4.145542630916e-3 1.124669163979e-2 1.282093814675e-2 1.480792740082e-2 4.789263474811e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997537056311e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230880070523e0 3.922506093538e-1 1.171741146072e0 1.145149287316e0 1.867151142461e0 1.387139355525e-1 7.296121108084e-2 -6.805989860497e-2 5.090013028557e-3 1.611340966132e-2 1.268060074295e-2 9.021546964500e-3 3.843982159384e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994929452059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.220569506770e0 3.993850595516e-1 1.662366254376e0 1.125091028054e0 1.394811492457e0 -6.517343277626e-3 7.548513432566e-2 7.603449382845e-2 3.744329757649e-3 1.139534070514e-2 1.246795908268e-2 1.533832021850e-2 4.757876209529e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952009237516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.160594020039e0 4.306890727293e-1 1.124302021893e0 1.112678415833e0 1.841814060103e0 1.888225388180e-1 8.745998205309e-2 -4.590361485555e-2 5.360364453818e-3 1.737525247130e-2 1.507301146070e-2 9.556106858781e-3 4.188005657749e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982740558891e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201498150108e0 4.092146792505e-1 1.664110843173e0 1.130152414450e0 1.362624288552e0 -3.019698635304e-3 7.922673362703e-2 9.027475515432e-2 4.091952805378e-3 1.143438559150e-2 1.254734554527e-2 1.552538057951e-2 5.059328689915e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980144189999e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203513198527e0 4.083025610960e-1 1.675068491749e0 1.122216421840e0 1.366039178346e0 -6.371255726878e-3 7.665020576167e-2 8.716553223984e-2 3.882379620142e-3 1.139352528981e-2 1.262646511448e-2 1.507304504628e-2 4.584441095770e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.981956058763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201931827853e0 4.081521457289e-1 1.705460739604e0 1.115409118575e0 1.335324226383e0 -1.220309305626e-2 7.825709423883e-2 1.011689096305e-1 4.164048135482e-3 1.123272197425e-2 1.310424427777e-2 1.501825406771e-2 4.935821350451e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.969617098032e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.186553784649e0 4.177459910827e-1 1.670436038601e0 1.119211444000e0 1.347918818641e0 -2.131831741862e-3 7.944255616591e-2 1.018291736065e-1 4.078221512661e-3 1.163203958721e-2 1.308006058919e-2 1.513171468097e-2 4.689086657392e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.966174347095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.177181631735e0 4.222727192511e-1 1.674859323182e0 1.115594587211e0 1.339478449275e0 -2.552163738731e-4 8.011696455525e-2 1.078888079325e-1 4.053004054774e-3 1.153981961500e-2 1.359736614397e-2 1.512387149507e-2 4.723019019296e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001743112157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.232353772455e0 3.915156350262e-1 1.692171570962e0 1.150569205369e0 1.355029844637e0 -1.662702665337e-2 7.031022826759e-2 8.012757773343e-2 3.903832709471e-3 1.097747755563e-2 1.222266770444e-2 1.442652551417e-2 4.761800876178e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.975857497019e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.194768748580e0 4.117280472958e-1 1.147710576352e0 1.128348948338e0 1.852794693503e0 1.639433346789e-1 8.104488066552e-2 -5.394145900671e-2 5.308524541269e-3 1.697358221006e-2 1.375237235595e-2 9.253841655640e-3 4.171405849395e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983096011688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206946311607e0 4.052565416649e-1 1.167335985695e0 1.130085895506e0 1.852346132856e0 1.552366858008e-1 7.686445942397e-2 -5.946693538470e-2 5.332214102232e-3 1.652573595531e-2 1.335291094325e-2 9.221976939742e-3 4.058096578495e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964334696355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172845662430e0 4.243191652631e-1 1.668414236830e0 1.127368946909e0 1.328207778027e0 2.860901872560e-3 8.063798290658e-2 1.102125267434e-1 4.220000559706e-3 1.162266065006e-2 1.367305245616e-2 1.513757269289e-2 4.814209014091e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.123439507122e-3" y3="-8.748744366236e-3" z3="-5.990487054136e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191882708371e0" y3="6.993845845690e-1" z3="-1.536831707883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155643568052e0" y3="2.147364374155e0" z3="-4.077192621659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.366651678702e-2" y3="2.896006843821e0" z3="-1.189253463052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515797806423e0" y3="5.254386975013e-4" z3="2.874430678916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269084307242e0" y3="6.795882333845e-1" z3="-2.791050633908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276732879704e0" y3="2.198931458074e0" z3="-2.313805474331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515798105916e0" y3="2.874777944016e0" z3="8.053164854852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951324122616e0" y3="2.542268879524e-2" z3="1.003880929389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709978140311e0" y3="7.264221481378e-1" z3="-6.411680092930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688101855211e0" y3="2.149602509213e0" z3="-7.425288079599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913954005829e0" y3="2.899611909220e0" z3="-2.446090932413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376903502011e0" y3="-6.268614969883e-3" z3="-1.869808495378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183071615850e0" y3="6.969753202060e-1" z3="-1.377030799923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220083888475e0" y3="2.151118357694e0" z3="-3.664497984114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403872251578e0" y3="2.880207321956e0" z3="5.967533946941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880116835817e0" y3="-7.727565048461e-3" z3="1.759832873981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651783485482e0" y3="6.886490253607e-1" z3="-1.822923205685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662429677424e0" y3="2.194832841127e0" z3="-5.530041017293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867340040636e0" y3="2.861396883259e0" z3="3.969603195458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698637528e1" y3="2.433690239857e-3" z3="2.545325342360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106846650619e1" y3="7.109484183076e-1" z3="2.586031382679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106839333430e1" y3="2.149087609802e0" z3="3.601812789651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227874828171e1" y3="2.870083795923e0" z3="3.627343076827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471762577187e1" y3="2.352098069276e-2" z3="-8.127149150225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351743305759e1" y3="7.030477273881e-1" z3="8.157504813801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346830225154e1" y3="2.156833714729e0" z3="-1.033095399902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474209451316e1" y3="2.911721135601e0" z3="-1.943404014761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723968286837e1" y3="-2.328307923097e-2" z3="-4.060846293801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593294319881e1" y3="7.449593895728e-1" z3="-4.643923906066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599245171138e1" y3="2.175876434272e0" z3="-2.081348525920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719196497529e1" y3="2.842569937770e0" z3="-1.213449296765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969143641992e1" y3="2.992183424452e-2" z3="-5.247557127562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846460278967e1" y3="7.447790569830e-1" z3="-2.111695567441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842470377602e1" y3="2.122476358239e0" z3="-2.080625546114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965809252802e1" y3="2.888650741426e0" z3="-3.339057694887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576585717987e-2" y3="4.246200015178e0" z3="2.819290126761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232758087453e0" y3="4.957364064525e0" z3="3.354640613315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226509069889e0" y3="6.381615912132e0" z3="5.298878305900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515968684685e-3" y3="7.093616560345e0" z3="5.657985009962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495296871186e0" y3="4.274282638174e0" z3="3.234638155900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256188150102e0" y3="4.977258716184e0" z3="4.236942724891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245215217996e0" y3="6.375324048548e0" z3="5.213502489541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477688327017e0" y3="7.111430297428e0" z3="3.980347736860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936245923675e0" y3="4.285491608168e0" z3="1.977363569817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719989715679e0" y3="4.977039713487e0" z3="3.709132780371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730077024200e0" y3="6.400618963359e0" z3="3.410468899525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928189852914e0" y3="7.069627373808e0" z3="1.016600961564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387738815189e0" y3="4.241529017332e0" z3="3.012448635494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150089197550e0" y3="4.961992825087e0" z3="2.817908723380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164554707843e0" y3="6.383910571644e0" z3="2.124261759326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389724772687e0" y3="7.051580513377e0" z3="1.167883200339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847628332030e0" y3="4.261360251841e0" z3="5.734405654505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613620580956e0" y3="4.959996891205e0" z3="4.854031116169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610064373359e0" y3="6.366004703033e0" z3="3.500874409551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850295076922e0" y3="7.056213759755e0" z3="2.881392085514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229903489272e1" y3="4.262053525730e0" z3="5.095396163534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107727358330e1" y3="4.975815863280e0" z3="6.301600374276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105869078808e1" y3="6.395876356754e0" z3="5.002060914083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230576702680e1" y3="7.120077928862e0" z3="4.147490269633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475441634634e1" y3="4.310312597553e0" z3="2.094873689650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354553188639e1" y3="4.987898675738e0" z3="4.347265144295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354354469294e1" y3="6.399307884666e0" z3="4.939665750074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477410918187e1" y3="7.099544659971e0" z3="3.970444285552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722034390170e1" y3="4.272314765482e0" z3="4.565649715389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598606989688e1" y3="4.991796665191e0" z3="1.830555852825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597884352946e1" y3="6.390008002421e0" z3="2.727185826959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719155483507e1" y3="7.135207509079e0" z3="-5.389813955244e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967908923981e1" y3="4.275083236314e0" z3="1.178559315454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843715427134e1" y3="4.939160023373e0" z3="1.501982514888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848666712508e1" y3="6.389602282296e0" z3="2.401260640824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969076229897e1" y3="7.108303741102e0" z3="4.060324063438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.395487895809e-2" y3="8.493952555595e0" z3="4.197276291225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223207732600e0" y3="9.224842549679e0" z3="4.116525603739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225574016461e0" y3="1.065852393247e1" z3="2.877230886874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.180802120379e-2" y3="1.138037851598e1" z3="6.644969459785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454007860780e0" y3="8.476882003907e0" z3="1.960696972145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198593703934e0" y3="9.168449512103e0" z3="1.235313200510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213486090049e0" y3="1.064076254121e1" z3="-2.194713032507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489055963534e0" y3="1.135938180614e1" z3="-5.554884323658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898688359697e0" y3="8.450234734927e0" z3="-3.718151561966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629433447145e0" y3="9.199512005536e0" z3="-2.768757052613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686028113498e0" y3="1.065442312223e1" z3="-8.667003223546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914954498989e0" y3="1.134011738026e1" z3="2.892835522928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416342512504e0" y3="8.463832638107e0" z3="-2.555148571280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158795073847e0" y3="9.221919196102e0" z3="-4.406803488805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153626031347e0" y3="1.064817851184e1" z3="-8.902388389353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363601110448e0" y3="1.131910881493e1" z3="7.463045817961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840325880294e0" y3="8.448624959074e0" z3="-1.669602707200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622169720018e0" y3="9.221123049847e0" z3="-2.575231977231e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614243725745e0" y3="1.059494942786e1" z3="4.523350131737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857870688733e0" y3="1.131512153851e1" z3="7.617580449969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232643437532e1" y3="8.455752938420e0" z3="5.909421766348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111800638078e1" y3="9.189190960086e0" z3="-3.070818001696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108594398107e1" y3="1.064431867585e1" z3="-8.008962840429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228760979788e1" y3="1.134890827305e1" z3="4.830483690110e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479861397290e1" y3="8.501543733732e0" z3="1.636425719781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356742740195e1" y3="9.129189268683e0" z3="-2.169339911701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354843850098e1" y3="1.068547673781e1" z3="-2.903220654912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478094313964e1" y3="1.138243725563e1" z3="2.584152656558e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721744296511e1" y3="8.562510487127e0" z3="2.693759995360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598891034754e1" y3="9.242723513299e0" z3="1.669618254150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599283228660e1" y3="1.067036897896e1" z3="8.059084252252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722881536612e1" y3="1.134576367182e1" z3="1.838368077173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966540874608e1" y3="8.515895838835e0" z3="4.381735281708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842880327679e1" y3="9.235754300925e0" z3="3.778980846139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843107305171e1" y3="1.066140522532e1" z3="3.625665500552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967534711037e1" y3="1.136846517529e1" z3="3.422449402365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.945665540132e-3" y3="1.276215800957e1" z3="-3.448713517303e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203950130706e0" y3="1.350459353113e1" z3="1.874241457477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227853454941e0" y3="1.491319724622e1" z3="1.311134942912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.446455632812e-2" y3="1.565252722024e1" z3="-2.439602669858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493529863698e0" y3="1.275601797803e1" z3="1.273362798342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249631657308e0" y3="1.345786018335e1" z3="-2.870385507771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269670898462e0" y3="1.493761670084e1" z3="-3.107200426675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487046702998e0" y3="1.563616494439e1" z3="1.071194034956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914229564492e0" y3="1.275292986156e1" z3="1.934544117045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691836242575e0" y3="1.346908188891e1" z3="1.455391782337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683899967835e0" y3="1.490703175365e1" z3="2.080673839480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913118375504e0" y3="1.560648270157e1" z3="3.062133279807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373253338320e0" y3="1.274045282713e1" z3="2.394746953165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148403656570e0" y3="1.345721732953e1" z3="2.797735443316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151155908284e0" y3="1.487675821856e1" z3="3.026721538127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380293563205e0" y3="1.555438262486e1" z3="2.276652524437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848096784612e0" y3="1.272567303264e1" z3="1.681342208384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600900059725e0" y3="1.344511521090e1" z3="2.309630055121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583933809049e0" y3="1.485078189054e1" z3="1.929067054930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809271187526e0" y3="1.559102267888e1" z3="-1.361707882983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229525126262e1" y3="1.274278698675e1" z3="2.095392630871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106632120470e1" y3="1.341778412607e1" z3="1.819156509780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109289335214e1" y3="1.484397261325e1" z3="-1.016899979319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233358790020e1" y3="1.557363913241e1" z3="7.332604640725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473355581548e1" y3="1.278269482703e1" z3="1.517757778390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352976081460e1" y3="1.347097065452e1" z3="2.307236016365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352416859126e1" y3="1.490710992039e1" z3="2.215238169239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477141937741e1" y3="1.564009402210e1" z3="2.926169277275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726248772065e1" y3="1.278429597821e1" z3="-3.667197241524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597223173720e1" y3="1.353269722209e1" z3="-2.541094736467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599627052503e1" y3="1.495172948595e1" z3="3.083485096592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721761737206e1" y3="1.563314811554e1" z3="3.937873713018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968548931265e1" y3="1.279264448976e1" z3="3.152002383351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848002369756e1" y3="1.351455306843e1" z3="2.859890886055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846162732674e1" y3="1.491153210832e1" z3="3.641264924217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969001968194e1" y3="1.562310593219e1" z3="3.341433330879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.903126879460e-3" y3="1.711179196377e1" z3="-1.329220344083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235769162109e0" y3="1.778475522584e1" z3="3.669484917222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222619702788e0" y3="1.919690038153e1" z3="3.394635566566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.650276467919e-2" y3="1.988820834454e1" z3="2.434100028725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472582859138e0" y3="1.703621586169e1" z3="2.907186860948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265776948190e0" y3="1.778243586903e1" z3="2.449274409888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260832106241e0" y3="1.916840547317e1" z3="2.988836289159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502680972215e0" y3="1.987942315321e1" z3="2.709404750135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901099598602e0" y3="1.701116683150e1" z3="3.158565273908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704974860676e0" y3="1.774055080043e1" z3="3.896749032808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716361535076e0" y3="1.916990285643e1" z3="3.269222006745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942497152845e0" y3="1.988827117957e1" z3="2.034504386896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402250129032e0" y3="1.699037116085e1" z3="-6.757612215991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120770083909e0" y3="1.774012769825e1" z3="1.077392184636e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159536731757e0" y3="1.918556064681e1" z3="1.854595585900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380470815611e0" y3="1.986274529724e1" z3="1.396369568001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846577653984e0" y3="1.704222533703e1" z3="9.899034642061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638943058359e0" y3="1.774373868271e1" z3="1.436031835478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626580312747e0" y3="1.914177110650e1" z3="1.803339175872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857316633608e0" y3="1.984475668483e1" z3="2.327898489909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229449559719e1" y3="1.700313318400e1" z3="-2.029410761080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105726152225e1" y3="1.773160088787e1" z3="7.664747729046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108011644452e1" y3="1.913278721634e1" z3="2.069445660688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231415088695e1" y3="1.985924412626e1" z3="1.991671413116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479162008175e1" y3="1.703734010697e1" z3="2.230224479760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357776565966e1" y3="1.775364834827e1" z3="-1.399445124239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354381003612e1" y3="1.919131600778e1" z3="9.106980079334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475491679476e1" y3="1.988652239080e1" z3="2.394965420254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722269032977e1" y3="1.705223139996e1" z3="4.255699172829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599815090417e1" y3="1.775505581761e1" z3="2.997153891707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600314352657e1" y3="1.916860684180e1" z3="8.860045947671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721406086606e1" y3="1.984683014073e1" z3="1.745259288547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968291971541e1" y3="1.706328177885e1" z3="4.076268928252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844862642981e1" y3="1.777034674328e1" z3="4.269987275014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844176773973e1" y3="1.917709996395e1" z3="2.542543721280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966845666811e1" y3="1.989968961541e1" z3="2.017351616766e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.377367192298e-1" y3="1.654916379702e1" z3="-1.375449608237e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.697736428765e0" y3="1.733505708881e1" z3="-1.292221253090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298845226805e1" y3="1.738124805711e1" z3="-1.429883302035e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.342687164759e0" y3="1.418762456571e1" z3="-1.553196930696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042815561722e1" y3="1.517667918186e1" z3="-1.384160311498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664665216358e1" y3="1.321993283800e1" z3="-1.284538089119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.126861077143e0" y3="9.752723884673e0" z3="-1.360743155264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.900640979612e0" y3="8.801368138213e0" z3="-1.609158905498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356800749467e1" y3="9.860787421162e0" z3="-1.466874167317e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105562731210e0" y3="8.692139571510e0" z3="-1.564951572790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045002060705e1" y3="8.678182263025e0" z3="-1.489081054303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789200391263e1" y3="6.809253103884e0" z3="-1.241679582098e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.781339391554e0" y3="2.649360510070e0" z3="-1.612131055456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.550929099420e0" y3="2.660978186124e0" z3="-1.538892590774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393687746696e1" y3="2.627567008913e0" z3="-1.404119666578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.281245652256e0" y3="1.461932694684e0" z3="-1.494779577289e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778128032547e0" y3="1.516167663495e0" z3="-1.359139606990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657095374752e1" y3="2.539371054237e-1" z3="-1.666045789164e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0091,-.0087,-.006;-1.1919,.6994,-.1537;-1.1556,2.1474,-.4077;.0337,2.896,-.0119;2.5158,.0005,.0287;1.2691,.6796,-.2791;1.2767,2.1989,-.2314;2.5158,2.8748,.0805;4.9513,.0254,.01;3.71,.7264,-.0641;3.6881,2.1496,-.0743;4.914,2.8996,-.2446;7.3769,-.0063,-.0187;6.1831,.697,-.1377;6.2201,2.1511,-.3664;7.4039,2.8802,.0597;9.8801,-.0077,.176;8.6518,.6886,-.1823;8.6624,2.1948,-.0553;9.8673,2.8614,.397;12.307,.0024,.2545;11.0685,.7109,.2586;11.0684,2.1491,.3602;12.2787,2.8701,.3627;14.7176,.0235,-.0813;13.5174,.703,.0816;13.4683,2.1568,-.1033;14.7421,2.9117,-.1943;17.2397,-.0233,-.4061;15.9329,.745,-.4644;15.9925,2.1759,-.2081;17.192,2.8426,-.1213;19.6914,.0299,-.0525;18.4646,.7448,-.2112;18.4247,2.1225,-.2081;19.6581,2.8887,-.3339;.0158,4.2462,.2819;-1.2328,4.9574,.3355;-1.2265,6.3816,.5299;.0025,7.0936,.5658;2.4953,4.2743,.3235;1.2562,4.9773,.4237;1.2452,6.3753,.5214;2.4777,7.1114,.398;4.9362,4.2855,.1977;3.72,4.977,.3709;3.7301,6.4006,.341;4.9282,7.0696,.1017;7.3877,4.2415,.3012;6.1501,4.962,.2818;6.1646,6.3839,.2124;7.3897,7.0516,.1168;9.8476,4.2614,.5734;8.6136,4.96,.4854;8.6101,6.366,.3501;9.8503,7.0562,.2881;12.299,4.2621,.5095;11.0773,4.9758,.6302;11.0587,6.3959,.5002;12.3058,7.1201,.4147;14.7544,4.3103,.2095;13.5455,4.9879,.4347;13.5435,6.3993,.494;14.7741,7.0995,.397;17.2203,4.2723,.0457;15.9861,4.9918,.1831;15.9788,6.39,.2727;17.1916,7.1352,-.0054;19.6791,4.2751,.1179;18.4372,4.9392,.1502;18.4867,6.3896,.024;19.6908,7.1083,.406;-.024,8.494,.4197;-1.2232,9.2248,.4117;-1.2256,10.6585,.2877;-.0218,11.3804,.0664;2.454,8.4769,.1961;1.1986,9.1684,.0124;1.2135,10.6408,-.2195;2.4891,11.3594,-.0555;4.8987,8.4502,-.3718;3.6294,9.1995,-.2769;3.686,10.6544,-.0867;4.915,11.3401,.0289;7.4163,8.4638,-.2555;6.1588,9.2219,-.4407;6.1536,10.6482,-.089;7.3636,11.3191,.0746;9.8403,8.4486,-.167;8.6222,9.2211,-.0026;8.6142,10.5949,.0452;9.8579,11.3151,.0762;12.3264,8.4558,.0591;11.118,9.1892,-.3071;11.0859,10.6443,-.0801;12.2876,11.3489,.0048;14.7986,8.5015,.1636;13.5674,9.1292,-.2169;13.5484,10.6855,-.2903;14.7809,11.3824,.0026;17.2174,8.5625,.2694;15.9889,9.2427,.167;15.9928,10.6704,.0806;17.2288,11.3458,.1838;19.6654,8.5159,.4382;18.4288,9.2358,.3779;18.4311,10.6614,.3626;19.6753,11.3685,.3422;-.0089,12.7622,-.0003;-1.204,13.5046,.1874;-1.2279,14.9132,.1311;-.0245,15.6525,-.244;2.4935,12.756,.0127;1.2496,13.4579,-.287;1.2697,14.9376,-.3107;2.487,15.6362,.1071;4.9142,12.7529,.1935;3.6918,13.4691,.1455;3.6839,14.907,.2081;4.9131,15.6065,.3062;7.3733,12.7405,.2395;6.1484,13.4572,.2798;6.1512,14.8768,.3027;7.3803,15.5544,.2277;9.8481,12.7257,.1681;8.6009,13.4451,.231;8.5839,14.8508,.1929;9.8093,15.591,-.1362;12.2953,12.7428,.2095;11.0663,13.4178,.1819;11.0929,14.844,-.1017;12.3336,15.5736,.0733;14.7336,12.7827,.1518;13.5298,13.471,.2307;13.5242,14.9071,.2215;14.7714,15.6401,.2926;17.2625,12.7843,-.0367;15.9722,13.5327,-.0254;15.9963,14.9517,.3083;17.2176,15.6331,.3938;19.6855,12.7926,.3152;18.48,13.5146,.286;18.4616,14.9115,.3641;19.69,15.6231,.3341;-.0019,17.1118,-.0133;-1.2358,17.7848,.3669;-1.2226,19.1969,.3395;.0165,19.8882,.2434;2.4726,17.0362,.2907;1.2658,17.7824,.2449;1.2608,19.1684,.2989;2.5027,19.8794,.2709;4.9011,17.0112,.3159;3.705,17.7406,.3897;3.7164,19.1699,.3269;4.9425,19.8883,.2035;7.4023,16.9904,-.0676;6.1208,17.7401,0;6.1595,19.1856,.1855;7.3805,19.8627,.1396;9.8466,17.0422,.099;8.6389,17.7437,.1436;8.6266,19.1418,.1803;9.8573,19.8448,.2328;12.2945,17.0031,-.2029;11.0573,17.7316,.0766;11.0801,19.1328,.2069;12.3142,19.8592,.1992;14.7916,17.0373,.223;13.5778,17.7536,-.1399;13.5438,19.1913,.0911;14.7549,19.8865,.0239;17.2227,17.0522,.4256;15.9982,17.7551,.2997;16.0031,19.1686,.0886;17.2141,19.8468,.0175;19.6829,17.0633,.4076;18.4486,17.7703,.427;18.4418,19.1771,.2543;19.6685,19.8997,.2017;-.1377,16.5492,-1.3754;6.6977,17.3351,-1.2922;12.9885,17.3812,-1.4299;1.3427,14.1876,-1.5532;10.4282,15.1767,-1.3842;16.6467,13.2199,-1.2845;1.1269,9.7527,-1.3607;6.9006,8.8014,-1.6092;13.568,9.8608,-1.4669;4.1056,8.6921,-1.565;10.45,8.6782,-1.4891;17.892,6.8093,-1.2417;-1.7813,2.6494,-1.6121;5.5509,2.661,-1.5389;13.9369,2.6276,-1.4041;1.2812,1.4619,-1.4948;8.7781,1.5162,-1.3591;16.571,.2539,-1.666;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="198">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.123439507122e-3" y3="-8.748744366236e-3" z3="-5.990487054136e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191882708371e0" y3="6.993845845690e-1" z3="-1.536831707883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155643568052e0" y3="2.147364374155e0" z3="-4.077192621659e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.366651678702e-2" y3="2.896006843821e0" z3="-1.189253463052e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515797806423e0" y3="5.254386975013e-4" z3="2.874430678916e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269084307242e0" y3="6.795882333845e-1" z3="-2.791050633908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276732879704e0" y3="2.198931458074e0" z3="-2.313805474331e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515798105916e0" y3="2.874777944016e0" z3="8.053164854852e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951324122616e0" y3="2.542268879524e-2" z3="1.003880929389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709978140311e0" y3="7.264221481378e-1" z3="-6.411680092930e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688101855211e0" y3="2.149602509213e0" z3="-7.425288079599e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913954005829e0" y3="2.899611909220e0" z3="-2.446090932413e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376903502011e0" y3="-6.268614969883e-3" z3="-1.869808495378e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183071615850e0" y3="6.969753202060e-1" z3="-1.377030799923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220083888475e0" y3="2.151118357694e0" z3="-3.664497984114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403872251578e0" y3="2.880207321956e0" z3="5.967533946941e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880116835817e0" y3="-7.727565048461e-3" z3="1.759832873981e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651783485482e0" y3="6.886490253607e-1" z3="-1.822923205685e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662429677424e0" y3="2.194832841127e0" z3="-5.530041017293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867340040636e0" y3="2.861396883259e0" z3="3.969603195458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698637528e1" y3="2.433690239857e-3" z3="2.545325342360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106846650619e1" y3="7.109484183076e-1" z3="2.586031382679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106839333430e1" y3="2.149087609802e0" z3="3.601812789651e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227874828171e1" y3="2.870083795923e0" z3="3.627343076827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471762577187e1" y3="2.352098069276e-2" z3="-8.127149150225e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351743305759e1" y3="7.030477273881e-1" z3="8.157504813801e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346830225154e1" y3="2.156833714729e0" z3="-1.033095399902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474209451316e1" y3="2.911721135601e0" z3="-1.943404014761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723968286837e1" y3="-2.328307923097e-2" z3="-4.060846293801e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593294319881e1" y3="7.449593895728e-1" z3="-4.643923906066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599245171138e1" y3="2.175876434272e0" z3="-2.081348525920e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719196497529e1" y3="2.842569937770e0" z3="-1.213449296765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969143641992e1" y3="2.992183424452e-2" z3="-5.247557127562e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846460278967e1" y3="7.447790569830e-1" z3="-2.111695567441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842470377602e1" y3="2.122476358239e0" z3="-2.080625546114e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965809252802e1" y3="2.888650741426e0" z3="-3.339057694887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.576585717987e-2" y3="4.246200015178e0" z3="2.819290126761e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232758087453e0" y3="4.957364064525e0" z3="3.354640613315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226509069889e0" y3="6.381615912132e0" z3="5.298878305900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515968684685e-3" y3="7.093616560345e0" z3="5.657985009962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495296871186e0" y3="4.274282638174e0" z3="3.234638155900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256188150102e0" y3="4.977258716184e0" z3="4.236942724891e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245215217996e0" y3="6.375324048548e0" z3="5.213502489541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477688327017e0" y3="7.111430297428e0" z3="3.980347736860e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936245923675e0" y3="4.285491608168e0" z3="1.977363569817e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719989715679e0" y3="4.977039713487e0" z3="3.709132780371e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730077024200e0" y3="6.400618963359e0" z3="3.410468899525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928189852914e0" y3="7.069627373808e0" z3="1.016600961564e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387738815189e0" y3="4.241529017332e0" z3="3.012448635494e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150089197550e0" y3="4.961992825087e0" z3="2.817908723380e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164554707843e0" y3="6.383910571644e0" z3="2.124261759326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389724772687e0" y3="7.051580513377e0" z3="1.167883200339e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847628332030e0" y3="4.261360251841e0" z3="5.734405654505e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613620580956e0" y3="4.959996891205e0" z3="4.854031116169e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610064373359e0" y3="6.366004703033e0" z3="3.500874409551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850295076922e0" y3="7.056213759755e0" z3="2.881392085514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229903489272e1" y3="4.262053525730e0" z3="5.095396163534e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107727358330e1" y3="4.975815863280e0" z3="6.301600374276e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105869078808e1" y3="6.395876356754e0" z3="5.002060914083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230576702680e1" y3="7.120077928862e0" z3="4.147490269633e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475441634634e1" y3="4.310312597553e0" z3="2.094873689650e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354553188639e1" y3="4.987898675738e0" z3="4.347265144295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354354469294e1" y3="6.399307884666e0" z3="4.939665750074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477410918187e1" y3="7.099544659971e0" z3="3.970444285552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722034390170e1" y3="4.272314765482e0" z3="4.565649715389e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598606989688e1" y3="4.991796665191e0" z3="1.830555852825e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597884352946e1" y3="6.390008002421e0" z3="2.727185826959e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719155483507e1" y3="7.135207509079e0" z3="-5.389813955244e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967908923981e1" y3="4.275083236314e0" z3="1.178559315454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843715427134e1" y3="4.939160023373e0" z3="1.501982514888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848666712508e1" y3="6.389602282296e0" z3="2.401260640824e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969076229897e1" y3="7.108303741102e0" z3="4.060324063438e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.395487895809e-2" y3="8.493952555595e0" z3="4.197276291225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223207732600e0" y3="9.224842549679e0" z3="4.116525603739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225574016461e0" y3="1.065852393247e1" z3="2.877230886874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.180802120379e-2" y3="1.138037851598e1" z3="6.644969459785e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454007860780e0" y3="8.476882003907e0" z3="1.960696972145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198593703934e0" y3="9.168449512103e0" z3="1.235313200510e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213486090049e0" y3="1.064076254121e1" z3="-2.194713032507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489055963534e0" y3="1.135938180614e1" z3="-5.554884323658e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898688359697e0" y3="8.450234734927e0" z3="-3.718151561966e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629433447145e0" y3="9.199512005536e0" z3="-2.768757052613e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686028113498e0" y3="1.065442312223e1" z3="-8.667003223546e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914954498989e0" y3="1.134011738026e1" z3="2.892835522928e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416342512504e0" y3="8.463832638107e0" z3="-2.555148571280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158795073847e0" y3="9.221919196102e0" z3="-4.406803488805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153626031347e0" y3="1.064817851184e1" z3="-8.902388389353e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363601110448e0" y3="1.131910881493e1" z3="7.463045817961e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840325880294e0" y3="8.448624959074e0" z3="-1.669602707200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622169720018e0" y3="9.221123049847e0" z3="-2.575231977231e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614243725745e0" y3="1.059494942786e1" z3="4.523350131737e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857870688733e0" y3="1.131512153851e1" z3="7.617580449969e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232643437532e1" y3="8.455752938420e0" z3="5.909421766348e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111800638078e1" y3="9.189190960086e0" z3="-3.070818001696e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108594398107e1" y3="1.064431867585e1" z3="-8.008962840429e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228760979788e1" y3="1.134890827305e1" z3="4.830483690110e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479861397290e1" y3="8.501543733732e0" z3="1.636425719781e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356742740195e1" y3="9.129189268683e0" z3="-2.169339911701e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354843850098e1" y3="1.068547673781e1" z3="-2.903220654912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478094313964e1" y3="1.138243725563e1" z3="2.584152656558e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721744296511e1" y3="8.562510487127e0" z3="2.693759995360e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598891034754e1" y3="9.242723513299e0" z3="1.669618254150e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599283228660e1" y3="1.067036897896e1" z3="8.059084252252e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722881536612e1" y3="1.134576367182e1" z3="1.838368077173e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966540874608e1" y3="8.515895838835e0" z3="4.381735281708e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842880327679e1" y3="9.235754300925e0" z3="3.778980846139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843107305171e1" y3="1.066140522532e1" z3="3.625665500552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967534711037e1" y3="1.136846517529e1" z3="3.422449402365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.945665540132e-3" y3="1.276215800957e1" z3="-3.448713517303e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203950130706e0" y3="1.350459353113e1" z3="1.874241457477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227853454941e0" y3="1.491319724622e1" z3="1.311134942912e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.446455632812e-2" y3="1.565252722024e1" z3="-2.439602669858e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493529863698e0" y3="1.275601797803e1" z3="1.273362798342e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249631657308e0" y3="1.345786018335e1" z3="-2.870385507771e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269670898462e0" y3="1.493761670084e1" z3="-3.107200426675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487046702998e0" y3="1.563616494439e1" z3="1.071194034956e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914229564492e0" y3="1.275292986156e1" z3="1.934544117045e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691836242575e0" y3="1.346908188891e1" z3="1.455391782337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683899967835e0" y3="1.490703175365e1" z3="2.080673839480e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913118375504e0" y3="1.560648270157e1" z3="3.062133279807e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373253338320e0" y3="1.274045282713e1" z3="2.394746953165e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148403656570e0" y3="1.345721732953e1" z3="2.797735443316e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151155908284e0" y3="1.487675821856e1" z3="3.026721538127e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380293563205e0" y3="1.555438262486e1" z3="2.276652524437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848096784612e0" y3="1.272567303264e1" z3="1.681342208384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600900059725e0" y3="1.344511521090e1" z3="2.309630055121e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583933809049e0" y3="1.485078189054e1" z3="1.929067054930e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809271187526e0" y3="1.559102267888e1" z3="-1.361707882983e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229525126262e1" y3="1.274278698675e1" z3="2.095392630871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106632120470e1" y3="1.341778412607e1" z3="1.819156509780e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109289335214e1" y3="1.484397261325e1" z3="-1.016899979319e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233358790020e1" y3="1.557363913241e1" z3="7.332604640725e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473355581548e1" y3="1.278269482703e1" z3="1.517757778390e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352976081460e1" y3="1.347097065452e1" z3="2.307236016365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352416859126e1" y3="1.490710992039e1" z3="2.215238169239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477141937741e1" y3="1.564009402210e1" z3="2.926169277275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726248772065e1" y3="1.278429597821e1" z3="-3.667197241524e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597223173720e1" y3="1.353269722209e1" z3="-2.541094736467e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599627052503e1" y3="1.495172948595e1" z3="3.083485096592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721761737206e1" y3="1.563314811554e1" z3="3.937873713018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968548931265e1" y3="1.279264448976e1" z3="3.152002383351e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848002369756e1" y3="1.351455306843e1" z3="2.859890886055e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846162732674e1" y3="1.491153210832e1" z3="3.641264924217e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969001968194e1" y3="1.562310593219e1" z3="3.341433330879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.903126879460e-3" y3="1.711179196377e1" z3="-1.329220344083e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235769162109e0" y3="1.778475522584e1" z3="3.669484917222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222619702788e0" y3="1.919690038153e1" z3="3.394635566566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.650276467919e-2" y3="1.988820834454e1" z3="2.434100028725e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472582859138e0" y3="1.703621586169e1" z3="2.907186860948e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265776948190e0" y3="1.778243586903e1" z3="2.449274409888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260832106241e0" y3="1.916840547317e1" z3="2.988836289159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502680972215e0" y3="1.987942315321e1" z3="2.709404750135e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901099598602e0" y3="1.701116683150e1" z3="3.158565273908e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704974860676e0" y3="1.774055080043e1" z3="3.896749032808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716361535076e0" y3="1.916990285643e1" z3="3.269222006745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942497152845e0" y3="1.988827117957e1" z3="2.034504386896e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402250129032e0" y3="1.699037116085e1" z3="-6.757612215991e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120770083909e0" y3="1.774012769825e1" z3="1.077392184636e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159536731757e0" y3="1.918556064681e1" z3="1.854595585900e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380470815611e0" y3="1.986274529724e1" z3="1.396369568001e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846577653984e0" y3="1.704222533703e1" z3="9.899034642061e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638943058359e0" y3="1.774373868271e1" z3="1.436031835478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626580312747e0" y3="1.914177110650e1" z3="1.803339175872e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857316633608e0" y3="1.984475668483e1" z3="2.327898489909e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229449559719e1" y3="1.700313318400e1" z3="-2.029410761080e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105726152225e1" y3="1.773160088787e1" z3="7.664747729046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108011644452e1" y3="1.913278721634e1" z3="2.069445660688e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231415088695e1" y3="1.985924412626e1" z3="1.991671413116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479162008175e1" y3="1.703734010697e1" z3="2.230224479760e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357776565966e1" y3="1.775364834827e1" z3="-1.399445124239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354381003612e1" y3="1.919131600778e1" z3="9.106980079334e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475491679476e1" y3="1.988652239080e1" z3="2.394965420254e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722269032977e1" y3="1.705223139996e1" z3="4.255699172829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599815090417e1" y3="1.775505581761e1" z3="2.997153891707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600314352657e1" y3="1.916860684180e1" z3="8.860045947671e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721406086606e1" y3="1.984683014073e1" z3="1.745259288547e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968291971541e1" y3="1.706328177885e1" z3="4.076268928252e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844862642981e1" y3="1.777034674328e1" z3="4.269987275014e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844176773973e1" y3="1.917709996395e1" z3="2.542543721280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966845666811e1" y3="1.989968961541e1" z3="2.017351616766e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.377367192298e-1" y3="1.654916379702e1" z3="-1.375449608237e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.697736428765e0" y3="1.733505708881e1" z3="-1.292221253090e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298845226805e1" y3="1.738124805711e1" z3="-1.429883302035e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.342687164759e0" y3="1.418762456571e1" z3="-1.553196930696e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042815561722e1" y3="1.517667918186e1" z3="-1.384160311498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664665216358e1" y3="1.321993283800e1" z3="-1.284538089119e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.126861077143e0" y3="9.752723884673e0" z3="-1.360743155264e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.900640979612e0" y3="8.801368138213e0" z3="-1.609158905498e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356800749467e1" y3="9.860787421162e0" z3="-1.466874167317e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105562731210e0" y3="8.692139571510e0" z3="-1.564951572790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045002060705e1" y3="8.678182263025e0" z3="-1.489081054303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789200391263e1" y3="6.809253103884e0" z3="-1.241679582098e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.781339391554e0" y3="2.649360510070e0" z3="-1.612131055456e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.550929099420e0" y3="2.660978186124e0" z3="-1.538892590774e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393687746696e1" y3="2.627567008913e0" z3="-1.404119666578e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.281245652256e0" y3="1.461932694684e0" z3="-1.494779577289e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778128032547e0" y3="1.516167663495e0" z3="-1.359139606990e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657095374752e1" y3="2.539371054237e-1" z3="-1.666045789164e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0091,-.0087,-.006;-1.1919,.6994,-.1537;-1.1556,2.1474,-.4077;.0337,2.896,-.0119;2.5158,.0005,.0287;1.2691,.6796,-.2791;1.2767,2.1989,-.2314;2.5158,2.8748,.0805;4.9513,.0254,.01;3.71,.7264,-.0641;3.6881,2.1496,-.0743;4.914,2.8996,-.2446;7.3769,-.0063,-.0187;6.1831,.697,-.1377;6.2201,2.1511,-.3664;7.4039,2.8802,.0597;9.8801,-.0077,.176;8.6518,.6886,-.1823;8.6624,2.1948,-.0553;9.8673,2.8614,.397;12.307,.0024,.2545;11.0685,.7109,.2586;11.0684,2.1491,.3602;12.2787,2.8701,.3627;14.7176,.0235,-.0813;13.5174,.703,.0816;13.4683,2.1568,-.1033;14.7421,2.9117,-.1943;17.2397,-.0233,-.4061;15.9329,.745,-.4644;15.9925,2.1759,-.2081;17.192,2.8426,-.1213;19.6914,.0299,-.0525;18.4646,.7448,-.2112;18.4247,2.1225,-.2081;19.6581,2.8887,-.3339;.0158,4.2462,.2819;-1.2328,4.9574,.3355;-1.2265,6.3816,.5299;.0025,7.0936,.5658;2.4953,4.2743,.3235;1.2562,4.9773,.4237;1.2452,6.3753,.5214;2.4777,7.1114,.398;4.9362,4.2855,.1977;3.72,4.977,.3709;3.7301,6.4006,.341;4.9282,7.0696,.1017;7.3877,4.2415,.3012;6.1501,4.962,.2818;6.1646,6.3839,.2124;7.3897,7.0516,.1168;9.8476,4.2614,.5734;8.6136,4.96,.4854;8.6101,6.366,.3501;9.8503,7.0562,.2881;12.299,4.2621,.5095;11.0773,4.9758,.6302;11.0587,6.3959,.5002;12.3058,7.1201,.4147;14.7544,4.3103,.2095;13.5455,4.9879,.4347;13.5435,6.3993,.494;14.7741,7.0995,.397;17.2203,4.2723,.0457;15.9861,4.9918,.1831;15.9788,6.39,.2727;17.1916,7.1352,-.0054;19.6791,4.2751,.1179;18.4372,4.9392,.1502;18.4867,6.3896,.024;19.6908,7.1083,.406;-.024,8.494,.4197;-1.2232,9.2248,.4117;-1.2256,10.6585,.2877;-.0218,11.3804,.0664;2.454,8.4769,.1961;1.1986,9.1684,.0124;1.2135,10.6408,-.2195;2.4891,11.3594,-.0555;4.8987,8.4502,-.3718;3.6294,9.1995,-.2769;3.686,10.6544,-.0867;4.915,11.3401,.0289;7.4163,8.4638,-.2555;6.1588,9.2219,-.4407;6.1536,10.6482,-.089;7.3636,11.3191,.0746;9.8403,8.4486,-.167;8.6222,9.2211,-.0026;8.6142,10.5949,.0452;9.8579,11.3151,.0762;12.3264,8.4558,.0591;11.118,9.1892,-.3071;11.0859,10.6443,-.0801;12.2876,11.3489,.0048;14.7986,8.5015,.1636;13.5674,9.1292,-.2169;13.5484,10.6855,-.2903;14.7809,11.3824,.0026;17.2174,8.5625,.2694;15.9889,9.2427,.167;15.9928,10.6704,.0806;17.2288,11.3458,.1838;19.6654,8.5159,.4382;18.4288,9.2358,.3779;18.4311,10.6614,.3626;19.6753,11.3685,.3422;-.0089,12.7622,-.0003;-1.204,13.5046,.1874;-1.2279,14.9132,.1311;-.0245,15.6525,-.244;2.4935,12.756,.0127;1.2496,13.4579,-.287;1.2697,14.9376,-.3107;2.487,15.6362,.1071;4.9142,12.7529,.1935;3.6918,13.4691,.1455;3.6839,14.907,.2081;4.9131,15.6065,.3062;7.3733,12.7405,.2395;6.1484,13.4572,.2798;6.1512,14.8768,.3027;7.3803,15.5544,.2277;9.8481,12.7257,.1681;8.6009,13.4451,.231;8.5839,14.8508,.1929;9.8093,15.591,-.1362;12.2953,12.7428,.2095;11.0663,13.4178,.1819;11.0929,14.844,-.1017;12.3336,15.5736,.0733;14.7336,12.7827,.1518;13.5298,13.471,.2307;13.5242,14.9071,.2215;14.7714,15.6401,.2926;17.2625,12.7843,-.0367;15.9722,13.5327,-.0254;15.9963,14.9517,.3083;17.2176,15.6331,.3938;19.6855,12.7926,.3152;18.48,13.5146,.286;18.4616,14.9115,.3641;19.69,15.6231,.3341;-.0019,17.1118,-.0133;-1.2358,17.7848,.3669;-1.2226,19.1969,.3395;.0165,19.8882,.2434;2.4726,17.0362,.2907;1.2658,17.7824,.2449;1.2608,19.1684,.2989;2.5027,19.8794,.2709;4.9011,17.0112,.3159;3.705,17.7406,.3897;3.7164,19.1699,.3269;4.9425,19.8883,.2035;7.4023,16.9904,-.0676;6.1208,17.7401,0;6.1595,19.1856,.1855;7.3805,19.8627,.1396;9.8466,17.0422,.099;8.6389,17.7437,.1436;8.6266,19.1418,.1803;9.8573,19.8448,.2328;12.2945,17.0031,-.2029;11.0573,17.7316,.0766;11.0801,19.1328,.2069;12.3142,19.8592,.1992;14.7916,17.0373,.223;13.5778,17.7536,-.1399;13.5438,19.1913,.0911;14.7549,19.8865,.0239;17.2227,17.0522,.4256;15.9982,17.7551,.2997;16.0031,19.1686,.0886;17.2141,19.8468,.0175;19.6829,17.0633,.4076;18.4486,17.7703,.427;18.4418,19.1771,.2543;19.6685,19.8997,.2017;-.1377,16.5492,-1.3754;6.6977,17.3351,-1.2922;12.9885,17.3812,-1.4299;1.3427,14.1876,-1.5532;10.4282,15.1767,-1.3842;16.6467,13.2199,-1.2845;1.1269,9.7527,-1.3607;6.9006,8.8014,-1.6092;13.568,9.8608,-1.4669;4.1056,8.6921,-1.565;10.45,8.6782,-1.4891;17.892,6.8093,-1.2417;-1.7813,2.6494,-1.6121;5.5509,2.661,-1.5389;13.9369,2.6276,-1.4041;1.2812,1.4619,-1.4948;8.7781,1.5162,-1.3591;16.571,.2539,-1.666;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6302393</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6593462</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275471</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6831209</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6437096</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0289991</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6480506</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6482809</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0255183</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6506321</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6463916</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273703</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6498778</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6468817</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0283223</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6497639</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6475476</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274161</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6498284</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6483016</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273613</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6497629</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6487519</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274168</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6497462</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6492908</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274380</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.649323</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.411844827000e-3 8.154129652613e-3 -7.928970587857e-4 1.222505898475e-2 -1.444092557016e-2 -7.676496635461e-3 7.134164871169e-3 3.706816650026e-4 4.174314523345e-3 2.768707203522e-2 1.769515268756e-2 -1.954205422706e-2 -3.020652004824e-2 3.965525387347e-2 -4.092761102145e-3 -8.172739908235e-4 3.962582132942e-3 -5.011657665177e-3 -2.301279730304e-3 1.253105709216e-2 2.069411029177e-2 -1.274171356769e-2 7.763239093848e-3 1.134851988279e-2 -7.644036589521e-3 -6.589196783138e-3 -8.966618433056e-3 -3.469347872328e-3 -8.050669947901e-3 9.085017105023e-3 1.029938349881e-2 2.287697391055e-3 7.129274042150e-3 -1.079316593368e-2 2.658671564798e-2 1.368488738372e-2 2.544982598130e-2 6.158418854710e-3 1.235116976943e-2 1.063264057643e-2 9.556584433373e-3 1.041659981712e-2 -8.705378145356e-3 1.207718732763e-2 1.352226997938e-2 4.175048727444e-3 5.460919492878e-3 8.600304734888e-3 1.658972179877e-2 3.216529849010e-2 8.543527363680e-3 
1.641634876987e-2 -1.847990902885e-2 1.755274264811e-2 8.464943324847e-5 2.852358707354e-2 9.259120858108e-3 -6.966810396906e-3 2.567094869854e-3 6.662666202971e-3 1.360569403914e-2 2.446258067763e-2 -4.309329243133e-3 -1.545506196743e-2 -2.156418130548e-2 1.110764918469e-2 2.483250201570e-3 -1.959671298924e-2 2.300507344401e-2 1.526794919947e-2 -9.324572983037e-3 -4.118362343066e-4 1.995580832518e-2 2.362705648558e-2 -1.475245680256e-2 -4.059755554921e-2 3.300516899415e-3 1.681164446388e-2 4.086231488360e-3 1.980923012484e-3 1.920826877321e-2 -3.869518855088e-2 -1.210566842779e-2 7.208309419719e-3 -4.742907604309e-3 -9.947731592717e-3 -2.504542638265e-2 -6.875092594792e-3 -2.259391690664e-2 -4.900679580302e-3 -2.408416528041e-2 -1.464559821861e-3 -2.696698216056e-3 2.416233773900e-4 7.452198686312e-3 5.740069640257e-3 5.170808645887e-3 -3.178594224256e-3 3.336802419906e-3 2.183493814860e-2 2.955698789944e-3 5.314577996897e-3 -2.341458066405e-2 -2.325812532900e-3 -1.088749399934e-3 7.193593534588e-3 
-6.026356131788e-3 -9.154826963302e-3 1.505511021190e-2 -4.579925397506e-2 -7.792652493868e-3 -3.162847604924e-2 -5.474793358645e-3 -1.948245435450e-4 -7.642014091745e-3 -4.693527617904e-3 -1.908441366428e-2 1.111894008877e-2 -1.714555082864e-2 -2.012957114444e-2 4.752557191293e-3 -8.719871054479e-3 -3.724946806928e-3 -1.495607658461e-2 1.798932200703e-2 1.148575719910e-2 5.096226700029e-3 -1.954206337878e-2 1.180213963541e-2 -2.806110363713e-2 1.852577279764e-2 -4.782439853798e-3 3.391644173454e-2 -2.537182866290e-3 -1.653436662677e-2 -2.978123277684e-2 -2.975995423910e-4 -2.495970424799e-2 -3.262316841056e-3 -1.213363244071e-2 -3.358308740262e-3 -9.816377577730e-3 3.777323129625e-2 -9.392405225933e-3 2.699329555051e-2 -8.594858139204e-3 -1.852226710588e-3 1.230184501557e-2 3.297142771323e-4 -1.964842203752e-2 -4.763720934867e-3 -9.389308570031e-3 1.448229511495e-3 7.932587114810e-3 1.153137914933e-2 -1.896711481121e-3 -1.097986371999e-2 1.655594480887e-2 -1.417199388662e-2 -5.298730798343e-3 
-9.495259158727e-3 -1.735449940269e-2 1.894605822608e-4 1.249185678123e-3 -1.386811977598e-2 -8.846206013409e-3 -2.621764269461e-3 -6.323083602115e-3 -1.402148520343e-2 4.033973819251e-2 -4.525083508179e-3 -2.934354401932e-2 -1.788144086111e-2 -1.053174428404e-2 5.618583709471e-3 -1.475694858287e-2 1.519908410130e-2 1.837876628807e-2 4.720396119717e-2 -2.473489810248e-2 -1.900202363749e-2 2.745931090652e-3 -2.775602071001e-3 1.106700734215e-2 2.638375556512e-3 8.891826676048e-3 -1.775583603512e-3 -5.446439226395e-3 6.909202586077e-3 -2.505800629728e-2 1.836234682245e-2 4.657921108222e-4 1.704189315076e-2 2.351097151001e-2 -2.918826316590e-2 1.268433784882e-2 -2.243134018985e-2 -9.896425612315e-4 1.516130709644e-3 -5.398766054358e-3 9.128917475998e-3 1.580404612844e-3 3.392336440091e-2 -3.833176890053e-3 9.466319083206e-3 -3.179743327645e-5 -2.077810675723e-4 -9.415170053378e-3 1.118277955698e-2 -3.908584134737e-3 -8.372665847795e-3 -1.799202447443e-2 3.613190292726e-3 -1.262471557140e-2 3.106408142309e-3 
5.232464362026e-3 9.027982391730e-3 -1.575472939175e-2 -7.347907600092e-4 2.676934707018e-2 -4.056437939351e-3 1.104740042341e-2 -1.231369186462e-2 2.069232784492e-2 3.832437325966e-2 9.808052623140e-3 -4.937439591968e-3 3.553832913969e-3 1.648956288721e-2 -1.151634587798e-2 -2.042213887798e-2 5.731684795073e-4 -1.689321149188e-2 -1.932433418208e-2 -2.512442461300e-2 1.366507691003e-3 3.514692981327e-3 2.274956812132e-2 1.427438959135e-2 2.736246769238e-4 9.601440953396e-3 -3.546737765302e-3 -3.327140072782e-2 -1.724823081713e-3 2.263686379152e-2 -7.301884993096e-4 -4.443825607624e-2 -3.229666771087e-3 -1.563574381725e-2 4.254395133069e-2 -3.338841834651e-2 -1.958997041063e-2 -2.333322542749e-2 3.271538532715e-3 -1.760811850177e-2 -2.984117878348e-2 9.366928084325e-3 -3.890398299305e-2 -1.042116998628e-2 -3.398372446497e-3 -1.081717498084e-2 -3.560426977220e-2 2.717052858218e-2 1.451635195156e-2 9.717428315664e-3 -3.159767055009e-2 4.037593815875e-2 1.643919429398e-2 9.746031811980e-3 -7.130164466232e-3 
-2.380605330033e-2 -1.954443098802e-2 -2.552862768679e-2 1.802203643495e-2 6.402011860363e-3 -9.041604634195e-3 -9.687088362263e-3 -5.510202420557e-3 1.715436057869e-3 2.097392858451e-2 2.174761644756e-3 1.235504994730e-2 2.281842665076e-3 -7.086217598128e-3 -1.059120934062e-2 8.275359501004e-3 -1.126292929277e-3 -4.921642677181e-3 3.651230208195e-3 -1.406954330385e-2 1.178003373582e-2 -2.014925691133e-3 7.955574773556e-3 -1.922617618709e-2 5.601572963435e-3 -1.433084226267e-2 1.235827406451e-3 -7.967190602512e-3 -3.011602116312e-3 7.765200786699e-3 -3.675990969551e-2 -3.775138879391e-3 1.497926451392e-2 2.664654913078e-2 5.875528888632e-3 -3.804839601466e-4 2.244490212595e-2 -1.311857975252e-2 -1.859518254834e-2 1.455922149279e-2 -1.806758576926e-2 1.656769883657e-2 -9.111102854705e-3 -1.536117624138e-2 -5.087479216249e-3 2.280576054701e-2 -2.048885874906e-2 5.420408362066e-3 -1.522620116737e-2 -4.093931216619e-3 1.223840597819e-2 3.157363291238e-2 2.389598646354e-4 1.298572561861e-2 -2.988328076970e-2 
1.276376408156e-2 1.964514122272e-2 1.895886771006e-2 -2.220177002155e-2 4.450455648178e-3 -5.209622351188e-3 8.780580531483e-3 5.236966291069e-4 3.403634659278e-2 -1.255267353920e-2 -2.667058517567e-2 -5.635988903975e-3 -3.569478380737e-2 5.581994042213e-3 -5.348983433464e-4 -1.126366183739e-2 3.139510744743e-2 -1.536183905336e-2 -6.015451616275e-3 -1.281670033180e-2 6.930146256197e-3 2.060805627236e-3 1.665085978897e-2 -9.938687078822e-3 1.386158963540e-2 1.124813608688e-2 1.323940525879e-3 8.138508014383e-3 7.188147839097e-3 -3.965491406887e-2 1.908771609393e-2 1.799620449142e-2 4.927689634302e-2 -1.712870628699e-3 -1.342173758805e-3 -1.826405247078e-3 1.870625467878e-2 -1.357500293333e-2 2.752431463866e-2 2.204897532123e-3 -5.841846498328e-4 1.059976168511e-3 7.409756741145e-3 8.563969273388e-3 -2.202027981691e-2 -2.071815153971e-2 8.376633419788e-3 4.497398714802e-3 2.724413411929e-2 7.333597811787e-3 -1.026858288759e-2 -2.560173059235e-2 -2.937932626144e-2 2.467252632107e-3 6.966466092294e-3 
-2.527911901729e-2 1.081973335908e-2 -4.371064574509e-4 -5.653760796714e-5 -4.155667098474e-3 -4.982095659124e-3 1.671549813356e-3 -8.576608689877e-3 1.454073986140e-3 -1.373508871338e-2 -2.002623256044e-2 4.146191835734e-3 -2.813561559114e-3 -3.673861036252e-2 9.677326375696e-3 -8.987233912217e-3 -6.158008544125e-3 -9.816591287305e-3 8.585610277777e-4 -2.198769329239e-2 2.177381006703e-2 1.977437549653e-2 -3.804534942604e-3 1.154165129286e-2 -1.660445502606e-2 2.687080491745e-2 -9.230171353892e-3 6.964607572835e-3 -2.107246609710e-2 -1.697842516153e-3 6.487033811385e-3 2.295622073859e-2 3.200700881760e-2 2.114686830025e-2 9.297947804466e-3 -8.038725995336e-3 1.015070261468e-2 -1.562768845188e-2 1.922712276550e-2 6.895285791778e-4 -1.655868234857e-2 2.532307653203e-2 1.766569322929e-2 2.986487100788e-2 -1.527593358546e-2 1.726202008477e-2 2.612358469903e-3 1.269385030569e-2 -1.205422569642e-2 -2.529157007470e-3 7.270418157218e-3 -4.052445159827e-3 1.563835242967e-2 4.867375231678e-3 -2.475356073539e-2 
-1.046628551153e-2 1.736323497821e-2 1.218980721280e-2 -9.127749995680e-3 2.114597001213e-2 1.799742519924e-2 2.922123770202e-2 1.358480250620e-2 -1.329394585764e-2 -3.416354906037e-3 -3.760193741292e-3 -1.210775132606e-2 8.797630637670e-3 -1.633782260706e-3 -8.263831253512e-3 9.926202272969e-3 6.491554021899e-3 -2.481187793305e-3 1.934999753500e-3 8.169586522658e-3 -3.301252294165e-3 1.777122616721e-2 1.799759174562e-2 -3.708505828044e-3 7.774833093070e-3 -2.590192647877e-2 -1.617187429354e-2 -7.086363589505e-3 -1.975384060806e-3 -1.233104199283e-2 2.459686067152e-2 -1.861413714559e-2 5.189221910348e-3 -1.935987808288e-2 2.325356151689e-2 1.418273516923e-2 -1.607137693458e-3 -2.266162743547e-2 8.995624608192e-3 3.226938999381e-3 3.883724804672e-3 1.000873509578e-2 -9.239497340638e-3 -1.934950024285e-2 2.826344192243e-2 1.942501595216e-2 -1.333445276518e-3 1.133021385815e-2 -6.638855998323e-3 -1.100195819044e-2 4.717411788380e-3 3.089461362777e-2 1.580286908298e-2 -1.216015938447e-2 -1.174432236271e-2 
-4.624712237517e-2 5.841856249066e-3 1.235905189923e-2 -1.568807901609e-2 -2.901853633891e-2 -3.896743400364e-3 -2.956039542786e-2 9.780426981730e-3 3.356295181724e-2 1.223511698080e-2 -2.812520086637e-2 -1.168158448285e-3 -3.167765010620e-2 -2.474543251028e-2 6.560454942747e-3 3.641965524016e-3 -3.265057208394e-3 -2.054497684473e-2 2.798924836403e-2 -1.564798388273e-2 -1.463727927030e-2 6.343858808826e-3 9.719741407173e-3 -1.698977311384e-2 -1.910352474328e-2 3.252086675820e-3 -7.595570265847e-3 8.479582116585e-3 1.032757953178e-2 2.013858219641e-2 8.149334982170e-3 3.688097226418e-5 -8.180993113266e-3 9.941116867081e-3 1.978344635594e-3 1.864613210194e-3 -2.189218376869e-2 -2.198874603489e-3 -7.390166545410e-3 -2.354743746722e-2 1.469245771617e-3 -3.029435594884e-3 2.416585847956e-2 1.351247461141e-2 -9.916900765039e-3 2.129816616712e-2 1.315839756956e-2 4.150230477768e-3 5.912101686600e-3 -4.127303896710e-3 -9.917568283399e-3 3.600690233828e-3 -2.106621452060e-2 1.695219957914e-2 1.669244931062e-2 
-2.148213856382e-3 5.156678113102e-3 1.127034217999e-3 1.796098387736e-2 -7.010837093122e-3 -4.102381164265e-3 -1.940432797163e-2 7.371777638645e-3 1.541252723940e-2 1.587431713997e-3 -1.725997253319e-2 1.182805457698e-2 2.074407691614e-2 -1.067499076074e-2 1.744455828544e-2 9.800083444748e-3 1.050306175581e-2 1.371338530311e-2 4.389418996839e-2 -7.073321614321e-3 -1.786365141703e-3 -7.953915683395e-3 -3.881104666631e-3 -1.262959971583e-2 1.059277556587e-2 -2.702991115585e-3 -5.417994297050e-3 -3.284657439597e-2 -2.868802547623e-2 1.038434264149e-3 1.323571592595e-2 -1.216600534000e-2 -2.370915371388e-2 -2.007008661744e-3 1.846910179650e-2 -3.689848084925e-2 1.388126155607e-2 -8.829192883616e-3 1.573568313102e-2 1.615377999731e-3 3.284048728366e-3 4.327741228157e-3 6.329217789428e-3 1.874049720747e-3 2.503643432629e-2 -5.016615153157e-3 -1.440065910983e-2 -8.088033815117e-3 2.319186651001e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.740446681905e-2 1.306519900366e-1 -1.184907237857e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.927689634302e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.610291819567e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.927689634302e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015708890952e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963359925651e-1 5.081855689406e-1 4.676525709964e-1 7.490273983941e-1 4.559312468884e-1 4.970781462699e-1 1.907954007745e-1 4.870864554231e-1 4.875066859691e-2 3.099862351532e-2 7.200661282954e-3 3.128331134324e-2 4.538284596200e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022496906362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033887559452e-1 5.033047938224e-1 4.692063771072e-1 7.640712975051e-1 4.590571732418e-1 4.712687934951e-1 1.831697352408e-1 5.066928332177e-1 4.618262526011e-2 2.652378018130e-2 5.785707224421e-3 3.499365212774e-2 4.885138199314e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990161833059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904888714995e-1 5.853835638176e-1 3.931459208580e-1 5.819350830982e-1 4.026795523668e-1 5.348981351642e-1 3.050682648756e-1 5.076393719031e-1 4.964699605120e-2 6.452238139661e-2 6.131032817923e-2 5.685748446432e-2 5.658587938490e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033600077830e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.165605382281e-1 4.984846633968e-1 4.708071906963e-1 7.522630117960e-1 4.927809002908e-1 4.924008060924e-1 1.953927590150e-1 4.558493113145e-1 4.787975786273e-2 2.821175200400e-2 1.248863346330e-2 2.592574570834e-2 4.455500796171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012851978151e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.954999547716e-1 5.085295746311e-1 4.564754196775e-1 7.553777542522e-1 4.588402031438e-1 5.001831205197e-1 1.908100488535e-1 4.866008197854e-1 4.754714678895e-2 3.015658935580e-2 6.971167739900e-3 2.951763911920e-2 4.634253951228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996672418091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016300472368e-1 5.801754102518e-1 4.068921268777e-1 5.920182293403e-1 3.983199652912e-1 4.844841298125e-1 2.937884288247e-1 5.549956569714e-1 5.604110900911e-2 5.503224794617e-2 6.090414009381e-2 6.282113080209e-2 4.956979563359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984572086657e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975945584329e-1 5.831949757319e-1 3.976995659334e-1 5.844189659821e-1 3.887002152567e-1 4.975164049038e-1 2.891115507505e-1 5.634121723862e-1 5.364860654589e-2 5.059706853584e-2 6.427688397954e-2 6.417586452709e-2 5.022525369122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017079499550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915639817769e-1 5.097794634705e-1 4.581993088124e-1 7.575689612218e-1 4.594679132055e-1 4.959582906063e-1 1.929999558194e-1 4.876740454808e-1 4.747814962055e-2 3.134483399338e-2 7.215316499664e-3 3.086929054952e-2 4.695998849278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989262397541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798955773570e-1 5.178791922365e-1 4.568175240798e-1 7.500466187413e-1 4.325120209531e-1 4.959844114280e-1 1.819359747351e-1 5.116633542047e-1 4.702794228655e-2 3.049848952655e-2 3.929880932827e-3 3.436154235622e-2 4.670986870319e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998822003416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759978259837e-1 5.203016521452e-1 4.441086961731e-1 7.532069004809e-1 4.536107720728e-1 5.028675206142e-1 1.795581656989e-1 5.014000669113e-1 4.660387927419e-2 3.500674948784e-2 3.484658689015e-3 3.419444321014e-2 4.848067267436e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009290355671e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956309354148e-1 5.096140161925e-1 4.281773253890e-1 7.488516312542e-1 4.722979752465e-1 5.157297262270e-1 1.875668839476e-1 4.856472047592e-1 4.658753591826e-2 3.473137462245e-2 6.353437640972e-3 2.900515096907e-2 4.909715808978e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973940603586e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921731662856e-1 5.842931115016e-1 4.093796328753e-1 5.705151011597e-1 3.804130557509e-1 5.376801789901e-1 2.986528794611e-1 5.228958870517e-1 4.956555494743e-2 5.642695031009e-2 6.778400928210e-2 5.360253432485e-2 5.055854164588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018812546903e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976896290963e-1 5.064702245030e-1 4.623009411513e-1 7.679521707576e-1 4.509050752927e-1 4.986793380707e-1 1.807576363052e-1 4.923680815276e-1 4.818567138182e-2 3.171389156003e-2 4.487699047157e-3 3.041872036962e-2 4.688346783971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020635003710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007695967045e-1 5.049070411355e-1 4.673814921451e-1 7.599142664576e-1 4.619790182289e-1 4.731914133186e-1 1.840799181122e-1 5.062939310426e-1 4.542819722186e-2 2.703763980567e-2 5.381031815549e-3 3.563797283285e-2 4.863348488903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996210539491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927649710176e-1 5.825697121140e-1 3.960181565847e-1 5.916234148679e-1 4.118239335012e-1 5.313707192079e-1 3.049068602534e-1 4.966536213082e-1 5.022153698352e-2 6.365310519504e-2 5.994374232046e-2 5.756539086781e-2 5.709537526896e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033069540014e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.158949278083e-1 4.980740153181e-1 4.680625040890e-1 7.537859226850e-1 4.811354769197e-1 4.946738550180e-1 1.983468705656e-1 4.628262989556e-1 4.763233278798e-2 2.956440678605e-2 1.150635558507e-2 2.556854145282e-2 4.599803204291e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013296673693e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950210602135e-1 5.097427863382e-1 4.529316298425e-1 7.550074357287e-1 4.681261977329e-1 5.061247477200e-1 1.857220796920e-1 4.795589209819e-1 4.727698977409e-2 3.276520423324e-2 5.957590874068e-3 2.864697419307e-2 4.641505636909e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993883693514e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967422578907e-1 5.830576049400e-1 3.912792322082e-1 5.994646120121e-1 3.960801582608e-1 4.952015383953e-1 2.929275466192e-1 5.538350107554e-1 5.802974489108e-2 5.834739847640e-2 5.734400452335e-2 6.122658829298e-2 5.034799624810e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979714312157e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963541073009e-1 5.842327086618e-1 4.068664552655e-1 5.663658101322e-1 3.917857919656e-1 4.983436112643e-1 2.960750421517e-1 5.594421176380e-1 5.141158131222e-2 4.701761705043e-2 6.849753843339e-2 6.452242064731e-2 4.879951033389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012885114908e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899524175528e-1 5.115139935188e-1 4.619164120343e-1 7.476045840369e-1 4.666455986655e-1 4.972935035929e-1 1.977845912765e-1 4.785301619290e-1 4.776517549993e-2 3.047132601082e-2 8.369895705462e-3 2.935697610407e-2 4.568047898092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997544636454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791957245528e-1 5.182215219550e-1 4.484700452850e-1 7.604628070905e-1 4.458315902056e-1 5.056888192415e-1 1.749588831702e-1 5.007915720932e-1 4.789896341575e-2 3.259590836660e-2 2.269461325235e-3 3.441982192579e-2 4.673951782672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999783510565e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825689929826e-1 5.164777065489e-1 4.440209727992e-1 7.563705189039e-1 4.490027494906e-1 5.010851269456e-1 1.782325367911e-1 5.062464389716e-1 4.562986265816e-2 3.352064675623e-2 2.918577300922e-3 3.484325239658e-2 4.886612801926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994662974135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777969134581e-1 5.198981768291e-1 4.377378435156e-1 7.472358730958e-1 4.456610253675e-1 5.067044102443e-1 1.815251658900e-1 5.099764097427e-1 4.569610305169e-2 3.350876542229e-2 2.962312677869e-3 3.571217528844e-2 5.024779955162e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015561627310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943530468500e-1 5.099157432492e-1 4.519965368567e-1 7.517674196382e-1 4.887073920367e-1 5.032336705559e-1 1.908722209880e-1 4.646106505255e-1 4.653369408436e-2 3.228858162591e-2 8.474348018910e-3 2.652207480797e-2 4.628624807285e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011659437992e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980746219308e-1 5.078256398895e-1 4.523884149228e-1 7.378334021424e-1 4.738563425131e-1 5.009664451230e-1 1.967226034473e-1 4.814661580359e-1 4.641128022175e-2 3.408439319300e-2 7.748812242435e-3 2.708117513309e-2 4.720014919736e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024332177668e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000842520083e-1 5.045910421735e-1 4.662471982965e-1 7.706941744752e-1 4.556268530223e-1 4.779255753613e-1 1.814653931275e-1 5.055175990122e-1 4.646277899279e-2 2.652542053385e-2 5.695234959694e-3 3.455035496071e-2 4.894630074392e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986992531468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940415062276e-1 5.866418075888e-1 3.880433898734e-1 5.595427641689e-1 4.277091576021e-1 5.420381318281e-1 3.019880618508e-1 5.046286890549e-1 4.696266325859e-2 6.421148421238e-2 6.879317404740e-2 4.973237555616e-2 5.265932619926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974788702378e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892981594402e-1 5.885666501377e-1 4.030485145964e-1 5.943713217304e-1 3.646881441032e-1 5.404399947419e-1 2.857177766090e-1 5.291379529965e-1 5.245654063915e-2 5.375599339438e-2 5.425301930087e-2 6.610389956329e-2 5.295073512462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982311064201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988616208053e-1 5.802907732681e-1 4.054605306385e-1 5.840154198602e-1 4.000729998124e-1 5.328320982817e-1 2.961949742232e-1 5.074057976482e-1 4.986689757997e-2 5.693325845397e-2 6.475639039136e-2 5.417325867419e-2 5.144704456358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992424719858e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950984713427e-1 5.808461679796e-1 3.995845594503e-1 5.886648948107e-1 4.081553778729e-1 5.300071781443e-1 3.023188511600e-1 5.026057398919e-1 5.030760561001e-2 6.455082945610e-2 6.049288521953e-2 5.483921318745e-2 5.495294573284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032458972670e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168531755677e-1 4.965781692857e-1 4.642214134099e-1 7.787943192760e-1 4.633588961595e-1 4.759896065431e-1 1.748147256068e-1 5.018114654055e-1 4.703154355244e-2 2.672981126308e-2 6.070365008247e-3 3.199364539612e-2 4.821183619605e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000175415882e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765748701737e-1 5.173460017552e-1 4.490336888128e-1 7.535849272481e-1 4.463430677130e-1 4.957953924682e-1 1.837380548844e-1 5.088841725398e-1 4.627478724580e-2 3.366720473732e-2 2.847594217721e-3 3.786858799635e-2 4.821706608949e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994481446044e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797944234527e-1 5.173052371391e-1 4.580605025642e-1 7.461399700537e-1 4.376738093297e-1 4.931453757437e-1 1.858982232850e-1 5.103723370189e-1 4.683590472733e-2 3.182864172004e-2 4.523678409079e-3 3.600978975809e-2 4.689355284189e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011865773728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933314821499e-1 5.096818299547e-1 4.404619759130e-1 7.559271549553e-1 4.708889072773e-1 5.153742980653e-1 1.849263735198e-1 4.777895707541e-1 4.956636219545e-2 3.501490709194e-2 5.394509403611e-3 2.771150705313e-2 4.579689539440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009421511948e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974828631779e-1 5.081287705852e-1 4.414155385396e-1 7.598070126658e-1 4.627867164102e-1 5.154401030979e-1 1.794849578698e-1 4.825886474493e-1 4.985473976427e-2 3.363901437850e-2 4.745485994007e-3 2.853510282749e-2 4.551255918796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973929042533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911889578841e-1 5.862243111388e-1 4.046073434927e-1 5.732395844712e-1 3.850394642088e-1 5.363085921670e-1 2.970707634806e-1 5.228266775744e-1 5.054988856704e-2 5.645114852988e-2 6.508593936267e-2 5.476443603668e-2 5.057193561875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995692053326e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814962507223e-1 5.155735541075e-1 4.620542034512e-1 7.499111348626e-1 4.467900527416e-1 4.912441979790e-1 1.885008110400e-1 4.949938071736e-1 4.797663463918e-2 3.388482691300e-2 5.254278583347e-3 3.271131030350e-2 4.530099080880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997572564787e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839393342988e-1 5.147254514067e-1 4.513166210257e-1 7.581506553660e-1 4.551907583102e-1 4.914400790430e-1 1.814360860291e-1 4.987089642291e-1 4.627964767108e-2 3.132548813312e-2 4.682212205718e-3 3.366652260441e-2 4.671074446395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000574907298e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801021866470e-1 5.177456106434e-1 4.503565521379e-1 7.601324890563e-1 4.583015369041e-1 4.964675779716e-1 1.759439104121e-1 4.968404506445e-1 4.618880886476e-2 3.388847812649e-2 2.783268593340e-3 3.388420560154e-2 4.793983169480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996346894108e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826653598258e-1 5.168902664692e-1 4.544435505650e-1 7.629832573806e-1 4.447222000518e-1 4.970214340335e-1 1.723664709533e-1 5.011892187886e-1 4.771149343876e-2 3.508176992966e-2 1.907928516730e-3 3.276814778432e-2 4.659579637032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000829019720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833384498786e-1 5.144763367470e-1 4.531953894186e-1 7.639158079629e-1 4.477204695266e-1 4.913833347728e-1 1.773247740233e-1 5.046530537078e-1 4.581978768205e-2 3.396011268392e-2 3.639252807869e-3 3.369178566376e-2 4.771046484494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997852423607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873708614238e-1 5.137628021775e-1 4.510901402887e-1 7.647887369246e-1 4.529199363554e-1 5.033453825480e-1 1.684215940400e-1 4.925966932854e-1 4.841658885809e-2 3.495686334487e-2 2.879960922834e-3 3.220285869077e-2 4.510000474657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000864989578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873682310596e-1 5.133608282914e-1 4.483365903413e-1 7.703153866736e-1 4.551358775982e-1 5.042526588402e-1 1.685007681631e-1 4.906544560034e-1 4.835087496248e-2 3.541033477787e-2 2.139637449009e-3 3.174147588698e-2 4.529786953089e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991981313614e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803215273353e-1 5.169179619982e-1 4.515821351153e-1 7.466302580010e-1 4.462616755853e-1 5.019424516862e-1 1.884565901686e-1 4.947380645108e-1 4.876189594641e-2 3.541430442318e-2 3.726266458839e-3 3.168055879533e-2 4.554762358966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013441137247e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924789797830e-1 5.098225403769e-1 4.845680507709e-1 7.397165243084e-1 4.414153140638e-1 4.605191865916e-1 2.009769342391e-1 5.219516151916e-1 4.530435885831e-2 2.443268291840e-2 8.493213640846e-3 3.589884062048e-2 4.786289588394e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000006327683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780710676090e-1 5.182215119947e-1 4.463012484220e-1 7.610229297638e-1 4.461990121600e-1 5.016660631593e-1 1.755592666808e-1 5.064238068795e-1 4.726091808719e-2 3.334630817404e-2 2.260728168951e-3 3.604649166475e-2 4.762697491913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993249464745e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802318770558e-1 5.187605708132e-1 4.473669382073e-1 7.461640258363e-1 4.475781823710e-1 4.995649109735e-1 1.833260227146e-1 5.058586759492e-1 4.707738607126e-2 3.287533534368e-2 4.082778116279e-3 3.294722148402e-2 4.741553980862e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014456078395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985618223604e-1 5.057907083470e-1 4.962858959377e-1 7.344540704423e-1 4.473080987895e-1 4.499738310572e-1 2.052330697050e-1 5.154488307698e-1 4.488716669333e-2 2.421467136805e-2 1.006885580635e-2 3.516762519036e-2 4.706143192803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994330487710e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769355459652e-1 5.186540017592e-1 4.502159009685e-1 7.423070313614e-1 4.424797425576e-1 5.032316669118e-1 1.919028193865e-1 5.017771170526e-1 4.834639895806e-2 3.506095656489e-2 4.799894795756e-3 3.276606610804e-2 4.585334532081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991779127023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760717462979e-1 5.216159292866e-1 4.411056175345e-1 7.498047161105e-1 4.430346714435e-1 5.050951065434e-1 1.783319737152e-1 5.116250051990e-1 4.765523062806e-2 3.279649360032e-2 2.681151625390e-3 3.383824897634e-2 4.812323606199e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998364116485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749780260926e-1 5.205283263610e-1 4.499956138380e-1 7.504732181899e-1 4.388003451983e-1 5.000264171055e-1 1.804377939899e-1 5.138729971717e-1 4.731938334350e-2 3.237283899038e-2 2.775295343431e-3 3.868303531622e-2 4.810082554421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024470663510e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061805010613e-1 5.003266185194e-1 4.857315424877e-1 7.659894096398e-1 4.521893447335e-1 4.587994587822e-1 1.853232644047e-1 5.078975460608e-1 4.542381763300e-2 2.539371992093e-2 8.264845462784e-3 3.561476323642e-2 4.733583156770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995843842724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785057806453e-1 5.184640469059e-1 4.494079757019e-1 7.583082816171e-1 4.457317208659e-1 4.996404139428e-1 1.787574897883e-1 5.037660358634e-1 4.681350981699e-2 3.394669287533e-2 2.497575768359e-3 3.256212792966e-2 4.744219100267e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996218594859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833350568253e-1 5.163045872032e-1 4.493827963180e-1 7.606735973490e-1 4.500676592072e-1 5.003615536894e-1 1.755261463451e-1 4.984676621344e-1 4.765779322494e-2 3.350944365647e-2 3.135425827102e-3 3.137196230884e-2 4.642491077030e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002976395038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841585072940e-1 5.150676133763e-1 4.557179175593e-1 7.517015357094e-1 4.474206699512e-1 4.976561738110e-1 1.798820925481e-1 5.030683447340e-1 4.821667682122e-2 3.284436387105e-2 3.818829116588e-3 3.697755628963e-2 4.644611395671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022125329555e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.039038362364e-1 5.030384405786e-1 4.951551898776e-1 7.514665452648e-1 4.540426607503e-1 4.512123077304e-1 1.945568413055e-1 5.084645985937e-1 4.472783238820e-2 2.389731622536e-2 9.204591720692e-3 3.533775393814e-2 4.711741494494e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995161216554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812550024005e-1 5.167295833790e-1 4.514045517804e-1 7.526586731232e-1 4.452144155969e-1 5.025782948853e-1 1.811219585359e-1 4.995499015232e-1 4.821416343540e-2 3.476105602637e-2 3.591472888481e-3 3.195091774644e-2 4.613122523294e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996152613997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837243505031e-1 5.166145069216e-1 4.507504314345e-1 7.645491190391e-1 4.538537884172e-1 4.969319413110e-1 1.697068919092e-1 4.986961491643e-1 4.672896099819e-2 3.271719009030e-2 2.227724254592e-3 3.230614465207e-2 4.734541530147e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992529953012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789096639894e-1 5.188114177313e-1 4.504247290960e-1 7.515639878246e-1 4.484088363621e-1 4.956879889483e-1 1.813383478340e-1 5.033076526756e-1 4.736735223751e-2 3.222398266966e-2 3.994654929121e-3 3.382785692542e-2 4.666348178872e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996017410563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803424731228e-1 5.167437634848e-1 4.658006606886e-1 7.459374986852e-1 4.462385783040e-1 4.862450767109e-1 1.917888301470e-1 4.966182404598e-1 4.778480783330e-2 3.385681446432e-2 6.127978809680e-3 3.330639128163e-2 4.522629657091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011595421715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937917979553e-1 5.088408508234e-1 4.798989958720e-1 7.499734430093e-1 4.496500537553e-1 4.618414646886e-1 1.934505653103e-1 5.134476384822e-1 4.498985810688e-2 2.555306875335e-2 8.081724653776e-3 3.428175315247e-2 4.779420715249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995823708688e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806640619453e-1 5.173967143471e-1 4.460088222644e-1 7.492411990762e-1 4.527450778107e-1 5.054577999848e-1 1.820649261685e-1 4.972040848295e-1 4.773914340459e-2 3.432051582513e-2 3.958037028822e-3 3.305740803722e-2 4.596591796594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997577842719e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809298655464e-1 5.174208597358e-1 4.475995030087e-1 7.680761508127e-1 4.502385996886e-1 5.035470759370e-1 1.697704875430e-1 4.977466823875e-1 4.842397337311e-2 3.372633668153e-2 1.950292536008e-3 3.186794533207e-2 4.628007013675e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001485408626e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761499233489e-1 5.197689259881e-1 4.538328255791e-1 7.567791559578e-1 4.487722644704e-1 4.923958262056e-1 1.822552306360e-1 5.041514626564e-1 4.617802389902e-2 3.560115968107e-2 3.484953332468e-3 3.415833138160e-2 4.795732548971e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003596611733e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849750115184e-1 5.144018621689e-1 4.539233053879e-1 7.567598176575e-1 4.547794393926e-1 4.912367332315e-1 1.796030253508e-1 5.013146047273e-1 4.612844938912e-2 3.264355560051e-2 4.017410886267e-3 3.635766000048e-2 4.745573642214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994715058253e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774233634568e-1 5.187907310171e-1 4.449891081521e-1 7.503849579742e-1 4.388177306040e-1 5.070791328322e-1 1.819457091496e-1 5.077561166179e-1 4.827128162646e-2 3.405985187571e-2 2.996879934530e-3 3.555999580370e-2 4.664019920878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017316001469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967225577159e-1 5.078626046355e-1 4.395547431715e-1 7.624283022076e-1 4.706482872079e-1 5.124672796732e-1 1.840252273518e-1 4.812760903023e-1 4.838717268335e-2 3.415962592427e-2 5.293015654678e-3 2.716632980212e-2 4.732476513912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984688473264e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890148170293e-1 5.874869813496e-1 3.882620154317e-1 5.831234050669e-1 3.880143068835e-1 5.493709710397e-1 2.944015768440e-1 5.218528457841e-1 5.187096251199e-2 5.942953325960e-2 6.122777397565e-2 5.708909577126e-2 5.354418831677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018575226516e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941528025741e-1 5.086843194091e-1 4.893330161710e-1 7.443555197863e-1 4.494665168033e-1 4.570708763446e-1 1.992677557324e-1 5.119065731263e-1 4.507916405279e-2 2.411050192464e-2 8.885253182134e-3 3.876378048441e-2 4.749914692485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014007196640e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902636476504e-1 5.131516060049e-1 4.704068736568e-1 7.676594220956e-1 4.358637303247e-1 4.751200607725e-1 1.711158073912e-1 5.251289980981e-1 4.701131231039e-2 2.608975335165e-2 3.881699140808e-3 3.871460247719e-2 4.959968336586e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978002508678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944463949364e-1 5.865000085665e-1 3.774216828382e-1 5.808343294096e-1 3.948761358505e-1 5.502326598956e-1 2.914093316687e-1 5.222128919697e-1 5.013742238687e-2 6.121711760729e-2 6.353052284083e-2 5.161793932975e-2 5.356607137813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016075217754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956971010666e-1 5.078137907133e-1 4.460588317452e-1 7.571247163210e-1 4.788919905414e-1 5.057059331286e-1 1.901232305908e-1 4.742533703414e-1 4.676044606018e-2 3.376379375106e-2 6.815590357078e-3 2.618551287186e-2 4.688091026548e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012056952261e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930191453963e-1 5.089375313332e-1 4.624915875116e-1 7.592760879840e-1 4.608640926675e-1 4.959613124642e-1 1.881388512474e-1 4.822411209198e-1 4.820252912864e-2 3.102278067061e-2 7.776297557105e-3 2.860609134389e-2 4.551952403646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995368325896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782831214872e-1 5.189118721013e-1 4.405056936424e-1 7.521250858873e-1 4.533817652065e-1 5.034726974812e-1 1.777591535871e-1 5.057295035360e-1 4.599662180175e-2 3.312070278672e-2 2.880718424979e-3 3.409913146135e-2 4.910225849249e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995268611968e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801813741522e-1 5.174066478502e-1 4.410750681842e-1 7.526670644070e-1 4.603814345303e-1 5.025959782278e-1 1.799982219164e-1 4.976904657878e-1 4.550389630017e-2 3.337215266405e-2 4.093867597432e-3 3.215151444697e-2 4.815092590349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015019598913e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.006044202915e-1 5.069155030615e-1 4.616635704373e-1 7.503007234458e-1 4.636075863561e-1 5.084248887196e-1 1.858095724510e-1 4.753162060036e-1 4.967537605514e-2 3.522708604798e-2 5.882120979713e-3 2.695470842416e-2 4.463783663920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039089375427e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126867159012e-1 5.029793478636e-1 4.800125691604e-1 7.600346981847e-1 4.980687693506e-1 4.877118865365e-1 1.872539797927e-1 4.500469998319e-1 4.811979636009e-2 2.893347586802e-2 1.300992639364e-2 2.456539815255e-2 4.566581203149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974231768159e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969756011604e-1 5.872781121809e-1 4.191621460001e-1 5.490172485686e-1 3.966429943121e-1 5.054487391731e-1 2.897398404094e-1 5.543636734613e-1 4.981115485374e-2 4.292697856965e-2 7.134145218651e-2 6.391273104958e-2 4.761109623331e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996394613849e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977868589198e-1 5.827383924456e-1 3.775499322124e-1 6.082096362572e-1 4.064732211253e-1 5.104391574181e-1 2.881832883871e-1 5.399799260398e-1 6.090116815836e-2 6.600460766696e-2 5.051699522660e-2 5.770516363212e-2 4.990626635938e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023797604863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019048178955e-1 5.054701582506e-1 4.610746445313e-1 7.623035932257e-1 4.541210204324e-1 5.055029067742e-1 1.767674008721e-1 4.920380857204e-1 4.936795826093e-2 3.453638237245e-2 3.179795202844e-3 3.004695921219e-2 4.748388211228e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990699028635e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018486254693e-1 5.799284523059e-1 4.113350912652e-1 5.923655622629e-1 3.768765663623e-1 5.303292970349e-1 2.973265479849e-1 5.223109822067e-1 5.237713901337e-2 5.435443894897e-2 5.857959074535e-2 5.987916307512e-2 5.318757196012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981516177583e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914313450145e-1 5.863141879329e-1 3.823024146872e-1 5.573075590963e-1 4.260816493013e-1 5.420177253757e-1 3.060122823487e-1 5.051646691317e-1 4.669093717086e-2 6.503333490490e-2 6.783123324121e-2 5.116023705061e-2 5.416860232677e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019682722763e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.013128910281e-1 5.047883092216e-1 4.619262536010e-1 7.701604899866e-1 4.542154164907e-1 4.796730803381e-1 1.764126922105e-1 5.087166765521e-1 4.634702607162e-2 2.716405626753e-2 4.652986058034e-3 3.522628140588e-2 4.908656353112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995111873957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795621660476e-1 5.168829449081e-1 4.569590433845e-1 7.547269835671e-1 4.413519759585e-1 4.950659880934e-1 1.797085558302e-1 5.062299775939e-1 4.752796548004e-2 3.075761750959e-2 3.395284137677e-3 3.641246041294e-2 4.653091103335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976942778685e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891204862903e-1 5.897180347199e-1 3.943620493320e-1 5.510327234299e-1 4.192954188552e-1 5.438406106828e-1 2.961369495533e-1 5.158403600710e-1 4.688070551327e-2 5.924954034308e-2 6.987855897959e-2 4.972208505852e-2 5.186525585634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997236279678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019509966472e-1 5.794351780960e-1 3.940178416159e-1 6.058341903310e-1 3.952169953280e-1 5.351538908692e-1 2.898666780196e-1 5.138378443655e-1 5.203338560427e-2 5.957437557655e-2 5.479337781602e-2 5.890119146475e-2 5.662033394377e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018880818594e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025319548203e-1 5.032934437105e-1 4.874346427023e-1 7.606074108791e-1 4.515421188950e-1 4.553656347450e-1 1.856308932457e-1 5.120758610444e-1 4.542035708278e-2 2.542929816264e-2 6.602954579399e-3 3.503766946577e-2 4.790857926099e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995444687512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849907757519e-1 5.155958997160e-1 4.522512474547e-1 7.531191039406e-1 4.492917310489e-1 4.951257831319e-1 1.786174594625e-1 5.037767766804e-1 4.665377267196e-2 3.176194665287e-2 3.650031311586e-3 3.358228612527e-2 4.702787356333e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975750509294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869065592876e-1 5.908379295579e-1 4.064439933897e-1 5.571808334759e-1 3.925428950329e-1 5.371806067838e-1 2.997658656319e-1 5.261761668821e-1 4.837028800986e-2 5.713298973507e-2 6.854699196705e-2 5.383196301380e-2 5.083342652671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027189083932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027330273775e-1 5.075799954613e-1 4.309306430590e-1 7.746476026590e-1 5.056992689000e-1 5.217918016899e-1 1.718896210682e-1 4.519745778332e-1 4.905708910370e-2 3.237068083967e-2 8.844541412980e-3 2.315339989439e-2 4.651683463272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995573149438e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782947497032e-1 5.177480027487e-1 4.554339913579e-1 7.469237590485e-1 4.402352189002e-1 5.067227759240e-1 1.848657588961e-1 4.988223575448e-1 4.984272366594e-2 3.615052156850e-2 2.918458289030e-3 3.232428001660e-2 4.529055177445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989999314747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775637700806e-1 5.189564473168e-1 4.477374110262e-1 7.524765389808e-1 4.428884534059e-1 5.039334660399e-1 1.773802565012e-1 5.057647931691e-1 4.758334998686e-2 3.304985920622e-2 2.916434143153e-3 3.323588176443e-2 4.651265312589e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035556512537e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191512779398e-1 4.963897112601e-1 4.787519169085e-1 7.465816253897e-1 4.858151263603e-1 4.831776487706e-1 2.039772144126e-1 4.624654325435e-1 4.762979350601e-2 2.586939203034e-2 1.382206570254e-2 2.749428864213e-2 4.443101907116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985927380793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844548227441e-1 5.874488476135e-1 3.877582900705e-1 5.885807554905e-1 3.972549880415e-1 5.370979777826e-1 3.021196794578e-1 5.127540365838e-1 5.058750539092e-2 6.318930787252e-2 5.799070584029e-2 5.882275956916e-2 5.786770433601e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021469064384e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041288139701e-1 5.036341751012e-1 4.709598773021e-1 7.634759331023e-1 4.585871603837e-1 4.708132707082e-1 1.817955374482e-1 5.060577228054e-1 4.592381521796e-2 2.690277131706e-2 5.258600640261e-3 3.514566354895e-2 4.878572283835e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017295808085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990332730138e-1 5.053271121740e-1 4.672176586397e-1 7.555529306387e-1 4.467691890498e-1 4.927031355883e-1 1.919262041388e-1 4.967684553171e-1 4.794141894213e-2 3.066351023204e-2 6.131721957308e-3 3.133508409683e-2 4.592611429654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011120781789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.918898377985e-1 5.096471117026e-1 4.602802243607e-1 7.504424389020e-1 4.507770062730e-1 4.942166146809e-1 1.976070799296e-1 4.927996756251e-1 4.783641418146e-2 3.075027527591e-2 7.844311658090e-3 3.102450590753e-2 4.600528549405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991830382095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990271293852e-1 5.795219957724e-1 4.069446596070e-1 5.794240216393e-1 3.985178631830e-1 4.738575185282e-1 3.026498771376e-1 5.646835279281e-1 5.275798493066e-2 4.804539913860e-2 6.855129903066e-2 6.671994864067e-2 5.112915717385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995131251316e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053490777911e-1 5.768311468848e-1 3.941029573627e-1 6.056398843472e-1 4.070214488016e-1 4.752292398809e-1 2.934266485101e-1 5.529194617582e-1 5.640201015594e-2 5.518629874132e-2 5.937382984296e-2 6.253730076968e-2 5.111194646998e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008681343618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926039122617e-1 5.093690572313e-1 4.582033552057e-1 7.510001681728e-1 4.483922124367e-1 4.985317895173e-1 1.950654203763e-1 4.915154304661e-1 4.838522116890e-2 3.276168696413e-2 6.364688377063e-3 3.079796956684e-2 4.569043187348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014453426978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887901220183e-1 5.132681211627e-1 4.702093317427e-1 7.543867233873e-1 4.455369078169e-1 4.760426350785e-1 1.851154853998e-1 5.190195973826e-1 4.586834252643e-2 2.584845725829e-2 5.714181788810e-3 3.575360760109e-2 4.889991381429e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998440998167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762833257630e-1 5.201104347887e-1 4.325265809861e-1 7.552306134644e-1 4.491716737397e-1 5.110913368920e-1 1.802038652010e-1 5.061989607827e-1 4.715103857765e-2 3.398781252380e-2 2.989452680937e-3 3.490858695348e-2 4.858731581326e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994771120001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766234227107e-1 5.198947767817e-1 4.474112162399e-1 7.515230324273e-1 4.436063551176e-1 4.991313378610e-1 1.816293599098e-1 5.079795309282e-1 4.649898635633e-2 3.366966311222e-2 3.726211426446e-3 3.459182895149e-2 4.848539817830e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017943945831e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973338595277e-1 5.067960144225e-1 4.674543130615e-1 7.622242645104e-1 4.474892658894e-1 4.782913909746e-1 1.829157119966e-1 5.138595793634e-1 4.608081208316e-2 2.646243269938e-2 5.573383709457e-3 3.487753466375e-2 4.858538292959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994304719758e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777046621912e-1 5.196143792813e-1 4.469446005812e-1 7.537019259763e-1 4.441316774929e-1 5.063190016109e-1 1.771839565865e-1 5.039634203603e-1 4.815476316811e-2 3.398377745728e-2 2.406718931458e-3 3.337816941897e-2 4.681766670163e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993121009945e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760806332829e-1 5.197586762132e-1 4.456811864755e-1 7.513340098260e-1 4.390574007179e-1 5.035940357126e-1 1.801176559725e-1 5.124861541693e-1 4.752058230451e-2 3.334873873986e-2 2.741705859386e-3 3.389481913444e-2 4.750541153722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998151174229e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788335296119e-1 5.177652605983e-1 4.493135515526e-1 7.616946131155e-1 4.456849290639e-1 5.006156648576e-1 1.751682139708e-1 5.046015799358e-1 4.691529783675e-2 3.308550401650e-2 2.363340902067e-3 3.471251315390e-2 4.739717561315e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997317799120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813729358138e-1 5.170361821183e-1 4.455488136839e-1 7.618316922018e-1 4.430205283829e-1 5.059857278524e-1 1.712900407679e-1 5.078083599894e-1 4.678167664178e-2 3.271678223850e-2 1.738648500568e-3 3.428250769924e-2 4.790390322944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020138728252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999568486170e-1 5.052794850921e-1 4.670976892809e-1 7.585895725766e-1 4.623615186750e-1 5.012722307269e-1 1.835386540544e-1 4.782328218770e-1 4.953952665178e-2 3.512177090216e-2 5.985294726926e-3 2.802905669766e-2 4.513425837346e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993520742362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771750072466e-1 5.184264608429e-1 4.364941969654e-1 7.515177345793e-1 4.575705240579e-1 5.116263303484e-1 1.821981153931e-1 4.941285921229e-1 4.699063460053e-2 3.592401846254e-2 3.479365930758e-3 3.084178321019e-2 4.714797860103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017821630770e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988184261255e-1 5.059501758921e-1 4.526012964437e-1 7.505160876984e-1 4.840127462747e-1 5.075223729310e-1 1.914936697287e-1 4.657397318620e-1 4.760022140450e-2 3.317633987269e-2 7.257754473245e-3 2.734798423823e-2 4.578482382565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995534918351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.006949481383e-1 5.808646049561e-1 3.858527422597e-1 6.078670014451e-1 3.947860732058e-1 5.114134289045e-1 2.924924073229e-1 5.400292651618e-1 6.074012825236e-2 6.547144326197e-2 5.193914634077e-2 5.307442686929e-2 5.030930223244e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014835980517e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951150001239e-1 5.098324001821e-1 4.612856619727e-1 7.535736991221e-1 4.610093490130e-1 5.026615219070e-1 1.842445348916e-1 4.850802030634e-1 4.802323305886e-2 3.375866631607e-2 5.922950225245e-3 2.760373419926e-2 4.672502644131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985272520323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927456325902e-1 5.842005827477e-1 4.049818336149e-1 5.806766614127e-1 3.968150543635e-1 5.050661894529e-1 2.909356584493e-1 5.492086592000e-1 5.494170151692e-2 5.479060819654e-2 6.173842216169e-2 6.188866068738e-2 4.728285592894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993965343919e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047108679430e-1 5.791417694703e-1 4.122859669440e-1 5.918788566561e-1 3.917329061589e-1 5.050618407802e-1 2.889537627420e-1 5.422813788750e-1 5.530481641571e-2 5.618003332657e-2 6.101285628154e-2 5.771613588793e-2 4.770415243726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018388828773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010168367538e-1 5.039512062454e-1 4.603624173597e-1 7.537818638878e-1 4.838678782501e-1 4.983269279747e-1 1.913419563700e-1 4.654004073171e-1 4.711557340377e-2 3.132249194546e-2 8.093275808890e-3 2.817122378143e-2 4.563676967489e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993213261697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825926451772e-1 5.166351873539e-1 4.491359492897e-1 7.568264145800e-1 4.432098280265e-1 5.020692202927e-1 1.744453290699e-1 5.075882503834e-1 4.723161516002e-2 3.133231314414e-2 2.635262606753e-3 3.235852430828e-2 4.715272230470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993845424735e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796929322257e-1 5.176188074749e-1 4.380952255640e-1 7.533518108623e-1 4.512912044377e-1 5.061021428645e-1 1.801041617258e-1 5.040574774592e-1 4.599124508522e-2 3.282096391660e-2 3.057010837807e-3 3.310600281045e-2 4.855643947110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994916418902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808105753177e-1 5.181019645616e-1 4.414100846295e-1 7.534056457739e-1 4.537085444476e-1 5.033022757986e-1 1.768345978606e-1 5.034862724380e-1 4.584071790020e-2 3.307042769998e-2 2.939359116574e-3 3.312250056925e-2 4.888345278822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994480730204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796455398704e-1 5.177743443130e-1 4.487944894217e-1 7.552944995294e-1 4.442762043648e-1 5.058071998916e-1 1.765662145599e-1 5.020896019444e-1 4.813081571144e-2 3.365825697519e-2 2.645741936597e-3 3.329861477604e-2 4.649920690908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994133450692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840945546604e-1 5.156524624290e-1 4.496881925581e-1 7.607962252804e-1 4.455291821313e-1 4.980014744117e-1 1.724019390443e-1 5.068688321684e-1 4.653614450247e-2 3.196231781936e-2 2.355289286940e-3 3.260635698091e-2 4.764047941882e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995630978839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822589075991e-1 5.167136180166e-1 4.448980324756e-1 7.601273283015e-1 4.492497160270e-1 5.066891077498e-1 1.721390615919e-1 5.026841516132e-1 4.745931267132e-2 3.225549042869e-2 1.884031986416e-3 3.210533784584e-2 4.716688253246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994703878469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809911610047e-1 5.166934401087e-1 4.482324328162e-1 7.578833532307e-1 4.464478308865e-1 5.030902554770e-1 1.761538585728e-1 5.018792305734e-1 4.769079440692e-2 3.295809506063e-2 2.308848740487e-3 3.366931824916e-2 4.670525934219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018512628975e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985234794952e-1 5.076717779540e-1 4.749705998505e-1 7.605041571062e-1 4.497371209336e-1 4.699046935605e-1 1.804348347594e-1 5.147975419819e-1 4.560791764266e-2 2.563755447395e-2 4.896599555304e-3 3.659046444718e-2 4.923588721427e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997190809332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781507671795e-1 5.186393769424e-1 4.457372087884e-1 7.544560069651e-1 4.487805679724e-1 5.060546663558e-1 1.784643217557e-1 5.024162596823e-1 4.808405404959e-2 3.346515591353e-2 2.673305498999e-3 3.374631255552e-2 4.652280567259e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995888133627e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814742037285e-1 5.166990513641e-1 4.493903341422e-1 7.593743054885e-1 4.439866361446e-1 5.029532111419e-1 1.749169436246e-1 5.032174484914e-1 4.804353185020e-2 3.385730029710e-2 2.331812589013e-3 3.302260436538e-2 4.662075039989e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019714484170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984334476668e-1 5.073597258169e-1 4.480879479583e-1 7.629779773057e-1 4.812584568796e-1 5.043136323065e-1 1.804376903282e-1 4.752574943988e-1 4.765253351593e-2 3.373915088626e-2 5.256608450140e-3 2.780688257490e-2 4.713293608204e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992933294679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983773896897e-1 5.837561618144e-1 3.923158360086e-1 5.852372057591e-1 4.078479397247e-1 5.391400153054e-1 2.909281490734e-1 5.122031438891e-1 4.927072306766e-2 6.201793825498e-2 6.116901431705e-2 5.653925846540e-2 5.413051930975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997223517348e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765107403673e-1 5.188493876691e-1 4.496340376489e-1 7.577860399944e-1 4.430034339564e-1 4.997424980030e-1 1.800173748525e-1 5.056408386087e-1 4.751568706196e-2 3.384247608501e-2 2.442003913165e-3 3.515904075774e-2 4.707995843026e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008048844541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890155937272e-1 5.133372308518e-1 4.659922648209e-1 7.587483005727e-1 4.414587629385e-1 4.750166532835e-1 1.803901719120e-1 5.224788154809e-1 4.603242241923e-2 2.595969341536e-2 5.070416614026e-3 3.520469246902e-2 4.934382603604e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974605812824e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928673116558e-1 5.880416451745e-1 3.907216899694e-1 5.831763062526e-1 3.860323502110e-1 5.486058525222e-1 2.804325010495e-1 5.265866239217e-1 5.037646589367e-2 5.739347614928e-2 6.066671965393e-2 5.739544896443e-2 5.230942140634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036222788114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148707740532e-1 4.984869964506e-1 4.720436718627e-1 7.736904618015e-1 4.721006111260e-1 4.729866677861e-1 1.771704947126e-1 4.948278056772e-1 4.634647812366e-2 2.711911242032e-2 8.404194865940e-3 2.949804885738e-2 4.867747037654e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020754570357e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948816184357e-1 5.091416157278e-1 4.468907377606e-1 7.697978171723e-1 4.666456545699e-1 5.020072487743e-1 1.738106906736e-1 4.918629153899e-1 4.741731806175e-2 3.633935146763e-2 4.351411837412e-3 2.965214899721e-2 4.795604148888e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005879709205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828688217459e-1 5.138770488486e-1 4.440470098699e-1 7.739859530478e-1 4.526706366283e-1 5.003170096989e-1 1.715866948117e-1 5.006116403920e-1 4.658415949153e-2 3.436353125325e-2 1.565630798297e-3 3.568339012294e-2 4.771818249596e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000287932979e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789614554620e-1 5.167296565074e-1 4.476189360562e-1 7.536525910289e-1 4.540213431743e-1 4.989136595739e-1 1.820566728009e-1 5.003042924656e-1 4.665664713238e-2 3.516996020548e-2 2.694932901726e-3 3.593191839138e-2 4.757586727912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992976834795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779189288876e-1 5.193419575787e-1 4.464724001498e-1 7.520930533167e-1 4.437969517114e-1 5.082465925120e-1 1.787490948018e-1 5.007844374373e-1 4.906110161500e-2 3.380681634445e-2 2.403391189073e-3 3.416810093386e-2 4.613400831743e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985407945182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900032610196e-1 5.867635575264e-1 3.866142916412e-1 5.843497100835e-1 3.967593508165e-1 5.468810594224e-1 2.918152771575e-1 5.194279633304e-1 4.990041381346e-2 6.196740632214e-2 6.178501004467e-2 5.490268878313e-2 5.423795522103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980685182405e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946745663977e-1 5.852305120066e-1 3.938114820462e-1 5.855841757565e-1 3.891117753604e-1 5.436942102645e-1 2.878782013073e-1 5.211236793120e-1 5.072268089648e-2 5.795740778296e-2 6.159061607097e-2 5.698658827562e-2 5.231928692826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013574685059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939537227324e-1 5.102942731446e-1 4.740387210644e-1 7.585159769273e-1 4.461911758103e-1 4.678904520536e-1 1.829247628989e-1 5.187726457308e-1 4.588382159493e-2 2.545325835968e-2 5.705015181412e-3 3.515569243838e-2 4.879516712273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996879258969e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803302819565e-1 5.173380395087e-1 4.479780579356e-1 7.561749254959e-1 4.477623516371e-1 5.030990587327e-1 1.775320367503e-1 5.029047703695e-1 4.776252457398e-2 3.309642353563e-2 2.452359819685e-3 3.372167216906e-2 4.672675648430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997275028133e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790704748814e-1 5.187937163455e-1 4.412711919988e-1 7.565551580954e-1 4.445467940632e-1 5.081585979747e-1 1.762285795897e-1 5.087071160001e-1 4.720299255275e-2 3.297016937331e-2 2.022391912460e-3 3.336094168136e-2 4.838690366395e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011595090147e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919689096905e-1 5.106685149889e-1 4.424340413584e-1 7.538717187481e-1 4.755607933074e-1 5.112375487969e-1 1.848662890608e-1 4.799386193240e-1 4.765277800219e-2 3.332471577911e-2 5.770669135279e-3 2.744094763888e-2 4.685954431686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994740010610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795983770587e-1 5.180465332380e-1 4.494808651371e-1 7.550569217257e-1 4.402442617862e-1 5.069860568270e-1 1.762927359504e-1 5.046433091398e-1 4.845504840289e-2 3.353555464342e-2 2.498557904479e-3 3.338425687741e-2 4.651753191920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994427835958e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836226573202e-1 5.169123652789e-1 4.418460920085e-1 7.513282023132e-1 4.570179730032e-1 5.013328067847e-1 1.790256221035e-1 5.002072755206e-1 4.544115281738e-2 3.288422044114e-2 3.553141903604e-3 3.263320330358e-2 4.862312315937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975532029598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938802608919e-1 5.873810080802e-1 4.293639590757e-1 5.496763533873e-1 3.847031479040e-1 4.978837611890e-1 2.944711317707e-1 5.611484111002e-1 5.014915503087e-2 4.366883041101e-2 7.199705580905e-2 6.438566271328e-2 4.682329223424e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017898018265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908634907207e-1 5.135429702419e-1 4.666952018117e-1 7.577312071074e-1 4.697243134519e-1 4.958301819593e-1 1.822888849532e-1 4.796819655873e-1 4.750448502803e-2 3.226078005631e-2 7.025256505498e-3 2.777282058668e-2 4.697646025464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998372771711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776924168038e-1 5.194181685178e-1 4.469699561752e-1 7.578490914946e-1 4.451526378573e-1 5.041730026049e-1 1.766788548869e-1 5.063223667384e-1 4.770365276143e-2 3.394076361630e-2 2.426096975303e-3 3.257481965519e-2 4.747094362405e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002117116320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827573331022e-1 5.148361079611e-1 4.563950167990e-1 7.600172382361e-1 4.432266525043e-1 4.967181498858e-1 1.815191611385e-1 5.024532858773e-1 4.747558360035e-2 3.360188399660e-2 3.753537269549e-3 3.322680364302e-2 4.613636230668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995390291175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788028033185e-1 5.177001893077e-1 4.439658079264e-1 7.542329132466e-1 4.541769038253e-1 5.040062240315e-1 1.802670460391e-1 4.969843825503e-1 4.718519948561e-2 3.498787600019e-2 3.241967880598e-3 3.290513602359e-2 4.693384154015e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020348585416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962083767866e-1 5.071820530214e-1 4.635436783416e-1 7.727489169949e-1 4.511095257482e-1 5.024803095341e-1 1.755281269106e-1 4.883742801540e-1 4.968975646734e-2 3.351146835410e-2 5.152354304590e-3 2.899325680907e-2 4.582648198920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002182320648e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836538894298e-1 5.156514027485e-1 4.536404394774e-1 7.641514074327e-1 4.420033816857e-1 5.058521290914e-1 1.709321426796e-1 5.005533783448e-1 4.948162093540e-2 3.661083803651e-2 1.696178540659e-3 3.250949139505e-2 4.544602085036e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997312550414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770825422850e-1 5.189113081632e-1 4.509484588408e-1 7.550772545732e-1 4.482492137362e-1 4.969894995462e-1 1.787284031724e-1 5.061225191784e-1 4.649726665136e-2 3.460323561430e-2 3.287891802167e-3 3.309362925357e-2 4.772132759697e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016497407868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934701916849e-1 5.098137902824e-1 4.460039105589e-1 7.596695935510e-1 4.784782701861e-1 5.080561063687e-1 1.819235957936e-1 4.775937156723e-1 4.780774928884e-2 3.390635891040e-2 5.625469796330e-3 2.703153618478e-2 4.711711958966e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999345079756e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815829001857e-1 5.169263306750e-1 4.453466115364e-1 7.641277983223e-1 4.507618387728e-1 5.012321659311e-1 1.730417109714e-1 5.028041602795e-1 4.674827088663e-2 3.347545052163e-2 1.802935893732e-3 3.346705543612e-2 4.802785034408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997858023251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836233814338e-1 5.149896157140e-1 4.436541566561e-1 7.646575106409e-1 4.524169555171e-1 5.020955780576e-1 1.725711467563e-1 5.017247381728e-1 4.660114053663e-2 3.289344633305e-2 2.311719215427e-3 3.296005991376e-2 4.735857430388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997744884273e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809311548780e-1 5.168621310523e-1 4.471654683541e-1 7.537921133530e-1 4.431904195925e-1 5.029965310743e-1 1.807051901541e-1 5.083203278789e-1 4.740087242163e-2 3.155563839447e-2 3.103110995770e-3 3.457802136281e-2 4.714390476148e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988451373023e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940275064116e-1 5.851717119047e-1 3.949763349311e-1 5.938567636072e-1 3.861335787993e-1 5.416359541882e-1 2.877640983618e-1 5.221698988875e-1 5.120615983696e-2 5.959136469416e-2 5.826444353428e-2 5.945145742308e-2 5.420210044344e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975282709917e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947888626772e-1 5.860482816928e-1 3.806537391515e-1 5.814029571291e-1 3.989389345801e-1 5.509555253634e-1 2.832474980997e-1 5.223633343192e-1 4.871637500479e-2 6.052474902873e-2 6.352067626805e-2 5.148575421333e-2 5.263602238875e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013879845349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917205838014e-1 5.105782739547e-1 4.622887518398e-1 7.673393430334e-1 4.485678878782e-1 4.796064207314e-1 1.760886585126e-1 5.168372883222e-1 4.632008108337e-2 2.635310669731e-2 4.192644631213e-3 3.449972880741e-2 4.948707605624e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996456693029e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766041925492e-1 5.191195273037e-1 4.513980848984e-1 7.514267123122e-1 4.418255031820e-1 4.990521551138e-1 1.814224651920e-1 5.087572840609e-1 4.741852506450e-2 3.476506739348e-2 2.973826247244e-3 3.467756400186e-2 4.701578571018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022200711476e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996167614979e-1 5.066009012676e-1 4.657697504889e-1 7.640294995546e-1 4.571047487328e-1 4.766093754763e-1 1.779165759224e-1 5.110100575504e-1 4.611022268137e-2 2.627802541599e-2 4.178504611390e-3 3.708443557694e-2 4.989185269913e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017053767366e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962938212425e-1 5.088371292212e-1 4.440350043963e-1 7.644090325540e-1 4.703234953061e-1 5.097524773995e-1 1.774074961376e-1 4.835555450296e-1 4.878100958445e-2 3.355290818864e-2 3.870781988628e-3 2.912707758604e-2 4.710798873117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997156357031e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793131941843e-1 5.174109287445e-1 4.500414212590e-1 7.616916407223e-1 4.407749184983e-1 5.042761101219e-1 1.764186988834e-1 5.035523973781e-1 4.839656515732e-2 3.422694812333e-2 2.247441064510e-3 3.279197861643e-2 4.601411427750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997709044113e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781143790098e-1 5.183563663662e-1 4.421879918793e-1 7.628711612620e-1 4.482406928437e-1 5.039456385621e-1 1.725059997696e-1 5.073705482324e-1 4.690475014117e-2 3.476280831666e-2 1.684605537256e-3 3.267268675909e-2 4.809141543401e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982676356055e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861107556873e-1 5.875946891211e-1 3.962730612301e-1 5.849988776292e-1 3.858153855619e-1 5.383905042107e-1 2.965169662268e-1 5.225050926830e-1 5.119773640868e-2 6.040126299449e-2 5.992143198039e-2 5.892529984037e-2 5.402529248076e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014274079091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959222715696e-1 5.083312083866e-1 4.527153125420e-1 7.526393728606e-1 4.684386200733e-1 5.014364193169e-1 1.857547737761e-1 4.862710166447e-1 4.750232173056e-2 3.288389723754e-2 5.587159751083e-3 2.931506017883e-2 4.747664502305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992721405941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773828125966e-1 5.194553390610e-1 4.452992444445e-1 7.547779038649e-1 4.450625998336e-1 5.056221845349e-1 1.779209199308e-1 5.042134049034e-1 4.792927895617e-2 3.319624466325e-2 2.570490767577e-3 3.262636380217e-2 4.666461858184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993422077067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767605321734e-1 5.189204781788e-1 4.496509262786e-1 7.538219073801e-1 4.365553572384e-1 5.026147904492e-1 1.803748722805e-1 5.113518902725e-1 4.794986835354e-2 3.263040099823e-2 2.691514903869e-3 3.323379534772e-2 4.686574321230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017656797001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965503274565e-1 5.077695472212e-1 4.452268087733e-1 7.563033825813e-1 4.781020170094e-1 5.079522848272e-1 1.857119706967e-1 4.784751683008e-1 4.747651311377e-2 3.363446155139e-2 6.349334458438e-3 2.699139196796e-2 4.711358904300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976303007468e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873441080269e-1 5.882969776315e-1 3.827635439816e-1 5.723866660736e-1 4.017303193029e-1 5.495389963522e-1 2.943301515647e-1 5.201487462866e-1 4.899794676505e-2 6.074394449013e-2 6.510699605114e-2 5.288129277639e-2 5.203331816481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014591707604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929546924856e-1 5.106506992969e-1 4.650356273706e-1 7.586278430367e-1 4.477603986811e-1 4.805026268408e-1 1.797250053789e-1 5.173739442750e-1 4.626105678610e-2 2.627942479613e-2 5.111589014959e-3 3.543293017852e-2 4.887586946273e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997156446550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794532628458e-1 5.182832617222e-1 4.426041072315e-1 7.556098068745e-1 4.424971460208e-1 5.070996606240e-1 1.796993883841e-1 5.055582680375e-1 4.816122371821e-2 3.310851397757e-2 3.061900058888e-3 3.482503688163e-2 4.719487017387e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994056400376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791107156206e-1 5.183372472780e-1 4.438938622962e-1 7.589672649415e-1 4.489869424617e-1 5.070720758005e-1 1.731125349645e-1 5.032552227655e-1 4.739476312955e-2 3.231643172443e-2 2.030239349842e-3 3.241042966606e-2 4.716867037777e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000182568728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817579288377e-1 5.166099944347e-1 4.507115931451e-1 7.554560183979e-1 4.480725577938e-1 4.985965556261e-1 1.804828484696e-1 5.049350167212e-1 4.659913420559e-2 3.223903592544e-2 3.369263407172e-3 3.357467565481e-2 4.777794610894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999039129773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829070859028e-1 5.155681375107e-1 4.544732128520e-1 7.544828906320e-1 4.445778359117e-1 4.943955314162e-1 1.807064702992e-1 5.065484311028e-1 4.710772105770e-2 3.201259004448e-2 4.015891626795e-3 3.519285211010e-2 4.705047930659e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017557024736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994324730954e-1 5.057576914687e-1 4.889449603553e-1 7.437919574674e-1 4.508009750379e-1 4.549529179401e-1 1.967428261673e-1 5.158623524451e-1 4.473695749957e-2 2.434907763462e-2 8.415716266617e-3 3.608968679169e-2 4.767943256657e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992306944181e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797760652977e-1 5.181357458387e-1 4.409584891269e-1 7.510974635217e-1 4.491304723747e-1 5.030374549758e-1 1.785693708019e-1 5.066924914554e-1 4.586927095517e-2 3.265178614034e-2 2.645392547359e-3 3.458370838991e-2 4.915923275520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995255037705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811946233175e-1 5.172530297774e-1 4.502314265354e-1 7.599521782401e-1 4.429504071025e-1 5.021635052484e-1 1.729084621695e-1 5.068523905323e-1 4.755721665495e-2 3.173779098622e-2 2.327564746241e-3 3.311643623616e-2 4.701000615855e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997634857107e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840056349223e-1 5.146758825737e-1 4.553103138144e-1 7.549741371287e-1 4.482102266950e-1 4.957127442588e-1 1.810450307947e-1 5.004972257530e-1 4.734051640650e-2 3.122648063730e-2 4.255977884502e-3 3.424373803246e-2 4.613694820551e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996913299742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837824090169e-1 5.155097832423e-1 4.495369775437e-1 7.540180206155e-1 4.486235209375e-1 4.981485986953e-1 1.808028829848e-1 5.046309869811e-1 4.664623704175e-2 3.059397672540e-2 4.299016860837e-3 3.324242465860e-2 4.707846443850e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001865869725e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221688684646e0 3.967194535365e-1 1.183214236214e0 1.138887816931e0 1.872234498289e0 1.372361747854e-1 7.498450815546e-2 -7.081045863046e-2 5.388644862127e-3 1.665433855097e-2 1.245186385220e-2 9.561464053599e-3 3.654644479032e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992923893615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215649182222e0 3.997991297317e-1 1.698068779134e0 1.128743850405e0 1.352055859713e0 -1.511311736532e-2 7.509919089693e-2 9.104255746580e-2 4.050762433963e-3 1.119978081092e-2 1.268562253817e-2 1.479513107773e-2 4.847164551430e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985929298209e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206143724325e0 4.060040271911e-1 1.701741997950e0 1.126000159068e0 1.344455403219e0 -1.467825107003e-2 7.522320933226e-2 9.357235576660e-2 3.853757958038e-3 1.137242939457e-2 1.270259396219e-2 1.499244012924e-2 4.545450983012e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991985743998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205196339529e0 4.059527038803e-1 1.162330102329e0 1.139800830152e0 1.874631461982e0 1.462035478023e-1 7.794761493155e-2 -6.829894408555e-2 5.120386084517e-3 1.736792503247e-2 1.251122100290e-2 9.837495019738e-3 3.385060337551e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995612283812e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227072577611e0 3.940743825817e-1 1.695305136871e0 1.135147897539e0 1.349405019593e0 -1.476951997737e-2 7.529254650961e-2 8.710287959296e-2 3.924125523307e-3 1.110975849218e-2 1.251810111204e-2 1.472330941698e-2 4.706068946624e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988193251751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207460960795e0 4.043432845266e-1 1.692022197229e0 1.128852255684e0 1.348519324845e0 -1.135251509623e-2 7.584570805138e-2 9.463611295263e-2 4.152910186568e-3 1.125067891192e-2 1.284446867169e-2 1.482076626729e-2 4.797098726086e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997298715457e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230571391602e0 3.924312304003e-1 1.171699575298e0 1.145157597710e0 1.866982691554e0 1.387470023852e-1 7.300185490179e-2 -6.802596818916e-2 5.082020023589e-3 1.612350042839e-2 1.266537805610e-2 9.028920277827e-3 3.833521008873e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995137857199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221022677133e0 3.991565097344e-1 1.662340541663e0 1.124787320433e0 1.395725789448e0 -6.591365714375e-3 7.538904091268e-2 7.565279984060e-2 3.735991677100e-3 1.139058062729e-2 1.244938836586e-2 1.532934313026e-2 4.749239948915e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952559428654e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161368124085e0 4.302529398563e-1 1.124847593012e0 1.112848942734e0 1.842230934374e0 1.884387845280e-1 8.721869705978e-2 -4.616594016031e-2 5.359828979353e-3 1.736218271951e-2 1.506624672731e-2 9.547336838704e-3 4.183757900358e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984254173428e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204086652453e0 4.078155299481e-1 1.665503795039e0 1.129829075329e0 1.364477604987e0 -3.884546347701e-3 7.869356408921e-2 8.921224304746e-2 4.069876865319e-3 1.141074157955e-2 1.250644630109e-2 1.549734449884e-2 5.035845637961e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978824064850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201352437439e0 4.094722008127e-1 1.673716670107e0 1.122148885582e0 1.364898603417e0 -5.657606977354e-3 7.722794230138e-2 8.800417442641e-2 3.897722560579e-3 1.141936411009e-2 1.264252779755e-2 1.509460126363e-2 4.606542009328e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982908967175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203569399355e0 4.072498934601e-1 1.706211499472e0 1.115301403793e0 1.336706464478e0 -1.277692720097e-2 7.795118940659e-2 1.003481507772e-1 4.148571405566e-3 1.122013945042e-2 1.306061395877e-2 1.500025870586e-2 4.918310114343e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968593662315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184932988312e0 4.185947899531e-1 1.669518658464e0 1.119454338267e0 1.346547202328e0 -1.531047866830e-3 7.971120998153e-2 1.026482779377e-1 4.094682203002e-3 1.164543227918e-2 1.313021300655e-2 1.514355497917e-2 4.703362470254e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965863022692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176691638241e0 4.225328221858e-1 1.674595392649e0 1.115844934256e0 1.338859391466e0 -1.318578134010e-4 8.019732616717e-2 1.082084400431e-1 4.057924086183e-3 1.154675710161e-2 1.360229246406e-2 1.513362050903e-2 4.724341336595e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001164090263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231266832923e0 3.921096793138e-1 1.691371946919e0 1.150901348349e0 1.354312267318e0 -1.621692595975e-2 7.044010164618e-2 8.062272787168e-2 3.916436756618e-3 1.098601977403e-2 1.224680820465e-2 1.443377117707e-2 4.773075968856e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976327613898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195503919867e0 4.113091540535e-1 1.148559118846e0 1.128234974218e0 1.853150807703e0 1.634727981976e-1 8.090505066581e-2 -5.420048014245e-2 5.296351435956e-3 1.696302644560e-2 1.372274642033e-2 9.247853150552e-3 4.162293037102e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982136910703e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205459130612e0 4.060535410359e-1 1.166467224836e0 1.129875409916e0 1.851588234706e0 1.559009774009e-1 7.728011191680e-2 -5.902659251313e-2 5.339680921125e-3 1.654270400038e-2 1.335522381332e-2 9.234925316644e-3 4.066338740309e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964231582833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172499028300e0 4.245056440140e-1 1.668146281886e0 1.127884769442e0 1.327705235672e0 3.008859490786e-3 8.056488352829e-2 1.104199615773e-1 4.223184927311e-3 1.162242510879e-2 1.369499428115e-2 1.514028316595e-2 4.816031439219e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.111866091226e-3" y3="-8.748625260337e-3" z3="-5.911004154685e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191883375684e0" y3="6.993882665640e-1" z3="-1.535655737857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155639746958e0" y3="2.147373795513e0" z3="-4.075645368197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.368782872343e-2" y3="2.896011910398e0" z3="-1.175680526752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515768572778e0" y3="5.346042634895e-4" z3="2.879454041518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269059792284e0" y3="6.795842665844e-1" z3="-2.790324371888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276743642250e0" y3="2.198949100277e0" z3="-2.312567941489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515810440346e0" y3="2.874764218646e0" z3="8.063368044392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951332938142e0" y3="2.539139535402e-2" z3="1.002789184059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709989158113e0" y3="7.263833822050e-1" z3="-6.403785861060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688111738963e0" y3="2.149577141478e0" z3="-7.415022076521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913945920126e0" y3="2.899610314868e0" z3="-2.445620446557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376913050109e0" y3="-6.284319165601e-3" z3="-1.878312240428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183077387327e0" y3="6.969613458726e-1" z3="-1.377369231115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220057412312e0" y3="2.151105729692e0" z3="-3.664832734923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403873834118e0" y3="2.880195579597e0" z3="5.959488840747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880132823975e0" y3="-7.729050137996e-3" z3="1.758378626518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651783999657e0" y3="6.886210424204e-1" z3="-1.823624493227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662446313076e0" y3="2.194828777029e0" z3="-5.536477838364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867349280871e0" y3="2.861367932543e0" z3="3.969212064194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230699942864e1" y3="2.410742734747e-3" z3="2.544393002500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106846397431e1" y3="7.109133454215e-1" z3="2.585291713185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106840223626e1" y3="2.149050811360e0" z3="3.601983078552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227875924874e1" y3="2.870055156339e0" z3="3.627716120109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471765985601e1" y3="2.350560022030e-2" z3="-8.116724344894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351742902728e1" y3="7.030230327059e-1" z3="8.164070536794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346832494037e1" y3="2.156807151396e0" z3="-1.032232251841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474210754096e1" y3="2.911684519006e0" z3="-1.942376328107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723968124397e1" y3="-2.327575272493e-2" z3="-4.059791582157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593296760744e1" y3="7.449480747780e-1" z3="-4.642011532452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599245560069e1" y3="2.175861595880e0" z3="-2.079519782410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719197912632e1" y3="2.842563582203e0" z3="-1.212357363003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969144415923e1" y3="2.991593171876e-2" z3="-5.238295709559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846463040017e1" y3="7.447702403394e-1" z3="-2.110681350741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842471331207e1" y3="2.122465015469e0" z3="-2.080129898472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965812621814e1" y3="2.888653290571e0" z3="-3.338571912382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.577303051362e-2" y3="4.246168220934e0" z3="2.820469394281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232785537246e0" y3="4.957349590591e0" z3="3.355598259999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226530487441e0" y3="6.381610955111e0" z3="5.299265453590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502391945357e-3" y3="7.093623823271e0" z3="5.658634084700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495294483615e0" y3="4.274273881774e0" z3="3.235261021093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256162806624e0" y3="4.977281068126e0" z3="4.237551922749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245196872315e0" y3="6.375333318989e0" z3="5.214458602940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477669140293e0" y3="7.111440679289e0" z3="3.981245286612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936250548133e0" y3="4.285483463119e0" z3="1.977190779004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719971037877e0" y3="4.977033619890e0" z3="3.709046846412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730067914913e0" y3="6.400617339974e0" z3="3.410653387315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928180994435e0" y3="7.069647344791e0" z3="1.016623072811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387740118022e0" y3="4.241503491194e0" z3="3.011676647083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150086043422e0" y3="4.961974539738e0" z3="2.817077241710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164538670787e0" y3="6.383881850403e0" z3="2.123726113559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389713010438e0" y3="7.051561700057e0" z3="1.167719518853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847600574129e0" y3="4.261335906314e0" z3="5.733751226887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613605897055e0" y3="4.959964838309e0" z3="4.853171705611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610058421364e0" y3="6.365984710073e0" z3="3.500429047019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850267610558e0" y3="7.056223176492e0" z3="2.881509392616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229902711235e1" y3="4.262051354516e0" z3="5.095845616587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107724079934e1" y3="4.975794822381e0" z3="6.301618575312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105867273973e1" y3="6.395874630192e0" z3="5.002430919744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230578030720e1" y3="7.120079954246e0" z3="4.147812039591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475442290812e1" y3="4.310311429056e0" z3="2.095166232822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354555221384e1" y3="4.987878880247e0" z3="4.347831421284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354354168046e1" y3="6.399297241588e0" z3="4.940074104225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477408944076e1" y3="7.099558103677e0" z3="3.970146676879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722036369565e1" y3="4.272335458301e0" z3="4.563972075227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598608271364e1" y3="4.991792142888e0" z3="1.830042622796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597883782221e1" y3="6.390006489340e0" z3="2.726299903172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719156034396e1" y3="7.135197201618e0" z3="-5.526797237720e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967908941842e1" y3="4.275080607942e0" z3="1.178943585995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843715677185e1" y3="4.939170798547e0" z3="1.501791851323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848668792086e1" y3="6.389570187927e0" z3="2.396638931730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969075729811e1" y3="7.108305215634e0" z3="4.059973192826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.395601473683e-2" y3="8.493946059615e0" z3="4.197484634679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223195890187e0" y3="9.224850061958e0" z3="4.115014979713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225570690095e0" y3="1.065854104663e1" z3="2.875510335572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.179963166946e-2" y3="1.138037937357e1" z3="6.632789859266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454043134989e0" y3="8.476897230413e0" z3="1.962318563115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198627680160e0" y3="9.168446188577e0" z3="1.246598264322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213501407735e0" y3="1.064075611540e1" z3="-2.194560274374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489073972839e0" y3="1.135939496499e1" z3="-5.548405183410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898676177367e0" y3="8.450247364766e0" z3="-3.717938489284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629435329812e0" y3="9.199548765708e0" z3="-2.767592155580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686005189897e0" y3="1.065443825822e1" z3="-8.653736289772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914966813830e0" y3="1.134010214077e1" z3="2.910211723098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416340830215e0" y3="8.463845201917e0" z3="-2.554395218943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158770702401e0" y3="9.221933224938e0" z3="-4.405902392240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153617371732e0" y3="1.064818832529e1" z3="-8.889746117629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363578731067e0" y3="1.131910858443e1" z3="7.486956350514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840309168500e0" y3="8.448610726126e0" z3="-1.668967417600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622172440024e0" y3="9.221138127232e0" z3="-2.468397138259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614230001702e0" y3="1.059494685321e1" z3="4.540879531070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857866313391e0" y3="1.131512838143e1" z3="7.635222513844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232642270771e1" y3="8.455734696874e0" z3="5.914386044817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111800772250e1" y3="9.189181891257e0" z3="-3.070255241847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108593167007e1" y3="1.064433058197e1" z3="-7.998927822267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228761162015e1" y3="1.134890274098e1" z3="4.896768615538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479861111513e1" y3="8.501538735623e0" z3="1.636130718424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356740433248e1" y3="9.129181196236e0" z3="-2.169576828962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354843882178e1" y3="1.068546035490e1" z3="-2.903359307883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478093003355e1" y3="1.138241246588e1" z3="2.509210964587e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721744200831e1" y3="8.562486710172e0" z3="2.691891806010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598894077652e1" y3="9.242712582939e0" z3="1.668416893520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599284873566e1" y3="1.067034559754e1" z3="8.045573252194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722882643539e1" y3="1.134574755208e1" z3="1.836377922079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966540746001e1" y3="8.515886674346e0" z3="4.380108455897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842882831456e1" y3="9.235743247399e0" z3="3.776943055238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843107201087e1" y3="1.066140064947e1" z3="3.623609172630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967536383629e1" y3="1.136846337249e1" z3="3.420215855168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.949831113441e-3" y3="1.276216049574e1" z3="-4.624494222938e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203933458301e0" y3="1.350457233457e1" z3="1.872922318675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227849968498e0" y3="1.491318772674e1" z3="1.309621386340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.444235799526e-2" y3="1.565251768039e1" z3="-2.441425822215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493538067555e0" y3="1.275599991033e1" z3="1.275888450998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249664938826e0" y3="1.345783938444e1" z3="-2.871126671830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269682160349e0" y3="1.493759688221e1" z3="-3.108548566051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487041904224e0" y3="1.563617379434e1" z3="1.071220874094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914223246423e0" y3="1.275294114528e1" z3="1.936229392437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691832551127e0" y3="1.346908851737e1" z3="1.456256599275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683862199006e0" y3="1.490704059933e1" z3="2.081605840265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913120779332e0" y3="1.560647845980e1" z3="3.063318341864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373241444907e0" y3="1.274044809960e1" z3="2.397059495040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148418075471e0" y3="1.345721232918e1" z3="2.799752626197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151155377710e0" y3="1.487676631935e1" z3="3.028501245902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380279964106e0" y3="1.555436933925e1" z3="2.277352656963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848099230797e0" y3="1.272568134851e1" z3="1.683610925454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600890591543e0" y3="1.344508649365e1" z3="2.311678215763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583933049192e0" y3="1.485077035497e1" z3="1.929873205483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809287216977e0" y3="1.559097258457e1" z3="-1.362000911266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229526956260e1" y3="1.274276961887e1" z3="2.096469534731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633335271e1" y3="1.341777290548e1" z3="1.820837222010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109288612050e1" y3="1.484393221192e1" z3="-1.016285537836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233357577363e1" y3="1.557361972445e1" z3="7.333260003293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473353569193e1" y3="1.278266113839e1" z3="1.517030697081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352975263436e1" y3="1.347095536025e1" z3="2.307454821280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352417548664e1" y3="1.490709364111e1" z3="2.215311535436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477143504646e1" y3="1.564008595673e1" z3="2.926310099566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726246454347e1" y3="1.278430161661e1" z3="-3.680270338904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597222229574e1" y3="1.353270452417e1" z3="-2.545309092980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599626837819e1" y3="1.495170485971e1" z3="3.084126760341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721761305487e1" y3="1.563314338097e1" z3="3.938124795412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968548669106e1" y3="1.279264365188e1" z3="3.150510949777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848004091924e1" y3="1.351453788025e1" z3="2.858723879146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846163418715e1" y3="1.491152817095e1" z3="3.640613994099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969002802090e1" y3="1.562309544003e1" z3="3.340343547137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.893292668333e-3" y3="1.711177609480e1" z3="-1.346909544187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235759291824e0" y3="1.778473824256e1" z3="3.668228107488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222623145791e0" y3="1.919688192993e1" z3="3.394168290524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.650956869047e-2" y3="1.988818890241e1" z3="2.433786591843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472571335467e0" y3="1.703622408365e1" z3="2.906830786524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265772241566e0" y3="1.778243867650e1" z3="2.447900779220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260831811693e0" y3="1.916839514821e1" z3="2.988409354515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502680472870e0" y3="1.987941107262e1" z3="2.709589162729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901083401744e0" y3="1.701116825314e1" z3="3.159295798271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704958883019e0" y3="1.774053552079e1" z3="3.897034763471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716365258922e0" y3="1.916988461084e1" z3="3.269342179548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942506403852e0" y3="1.988824405579e1" z3="2.034327126898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402203263906e0" y3="1.699032965067e1" z3="-6.763194592073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120740193910e0" y3="1.774008623418e1" z3="-1.324848751143e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159529810498e0" y3="1.918554118177e1" z3="1.853702096170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380462100767e0" y3="1.986270842646e1" z3="1.395171073536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846576302362e0" y3="1.704219386096e1" z3="9.882656319046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638927133810e0" y3="1.774369470993e1" z3="1.433882535833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626595422230e0" y3="1.914174944116e1" z3="1.801186253784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857330839616e0" y3="1.984471079989e1" z3="2.325705661874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229452465381e1" y3="1.700309467887e1" z3="-2.030153669306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725267644e1" y3="1.773155903124e1" z3="7.644052377942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108013597116e1" y3="1.913276767531e1" z3="2.066795602240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231415903317e1" y3="1.985920427160e1" z3="1.989548166904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479163799636e1" y3="1.703732608020e1" z3="2.230292606606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357777723265e1" y3="1.775360525734e1" z3="-1.399765298138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354381233330e1" y3="1.919127688845e1" z3="9.097567032410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475491974905e1" y3="1.988648089253e1" z3="2.399252602827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722269292873e1" y3="1.705221455000e1" z3="4.255730500566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599817327385e1" y3="1.775502849953e1" z3="2.997099040341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600315146537e1" y3="1.916858664101e1" z3="8.865716543653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721406460321e1" y3="1.984681553972e1" z3="1.753186537879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968293409450e1" y3="1.706324924125e1" z3="4.075193196349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844863552440e1" y3="1.777031734288e1" z3="4.269563688265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844175652453e1" y3="1.917707177422e1" z3="2.542740744723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966844872964e1" y3="1.989967448703e1" z3="2.017560441899e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.376818645453e-1" y3="1.654916545597e1" z3="-1.375629011334e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.697610665235e0" y3="1.733488439696e1" z3="-1.292256007066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298856189855e1" y3="1.738110298850e1" z3="-1.429941704077e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.342784857985e0" y3="1.418758199955e1" z3="-1.553295965255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042813048442e1" y3="1.517650029214e1" z3="-1.384178552271e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664661108800e1" y3="1.322006416462e1" z3="-1.284637044557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.126989181583e0" y3="9.752667824833e0" z3="-1.360680023223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.900675842720e0" y3="8.801442182985e0" z3="-1.609057703070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356795814385e1" y3="9.860776179908e0" z3="-1.466883788856e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105512246465e0" y3="8.692177835951e0" z3="-1.564833516043e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044998860363e1" y3="8.678202242519e0" z3="-1.489058971833e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789202992812e1" y3="6.809177541191e0" z3="-1.241737720965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.781263136523e0" y3="2.649346307220e0" z3="-1.612064627950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.550858466414e0" y3="2.660936978578e0" z3="-1.538897652839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393691612091e1" y3="2.627499880215e0" z3="-1.404052795855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.281201845106e0" y3="1.461948423001e0" z3="-1.494663191013e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778122952838e0" y3="1.516201594165e0" z3="-1.359222200840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657094755856e1" y3="2.539792722766e-1" z3="-1.665912842472e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0091,-.0087,-.0059;-1.1919,.6994,-.1536;-1.1556,2.1474,-.4076;.0337,2.896,-.0118;2.5158,.0005,.0288;1.2691,.6796,-.279;1.2767,2.1989,-.2313;2.5158,2.8748,.0806;4.9513,.0254,.01;3.71,.7264,-.064;3.6881,2.1496,-.0742;4.9139,2.8996,-.2446;7.3769,-.0063,-.0188;6.1831,.697,-.1377;6.2201,2.1511,-.3665;7.4039,2.8802,.0596;9.8801,-.0077,.1758;8.6518,.6886,-.1824;8.6624,2.1948,-.0554;9.8673,2.8614,.3969;12.307,.0024,.2544;11.0685,.7109,.2585;11.0684,2.1491,.3602;12.2788,2.8701,.3628;14.7177,.0235,-.0812;13.5174,.703,.0816;13.4683,2.1568,-.1032;14.7421,2.9117,-.1942;17.2397,-.0233,-.406;15.933,.7449,-.4642;15.9925,2.1759,-.208;17.192,2.8426,-.1212;19.6914,.0299,-.0524;18.4646,.7448,-.2111;18.4247,2.1225,-.208;19.6581,2.8887,-.3339;.0158,4.2462,.282;-1.2328,4.9573,.3356;-1.2265,6.3816,.5299;.0025,7.0936,.5659;2.4953,4.2743,.3235;1.2562,4.9773,.4238;1.2452,6.3753,.5214;2.4777,7.1114,.3981;4.9363,4.2855,.1977;3.72,4.977,.3709;3.7301,6.4006,.3411;4.9282,7.0696,.1017;7.3877,4.2415,.3012;6.1501,4.962,.2817;6.1645,6.3839,.2124;7.3897,7.0516,.1168;9.8476,4.2613,.5734;8.6136,4.96,.4853;8.6101,6.366,.35;9.8503,7.0562,.2882;12.299,4.2621,.5096;11.0772,4.9758,.6302;11.0587,6.3959,.5002;12.3058,7.1201,.4148;14.7544,4.3103,.2095;13.5456,4.9879,.4348;13.5435,6.3993,.494;14.7741,7.0996,.397;17.2204,4.2723,.0456;15.9861,4.9918,.183;15.9788,6.39,.2726;17.1916,7.1352,-.0055;19.6791,4.2751,.1179;18.4372,4.9392,.1502;18.4867,6.3896,.024;19.6908,7.1083,.406;-.024,8.4939,.4197;-1.2232,9.2249,.4115;-1.2256,10.6585,.2876;-.0218,11.3804,.0663;2.454,8.4769,.1962;1.1986,9.1684,.0125;1.2135,10.6408,-.2195;2.4891,11.3594,-.0555;4.8987,8.4502,-.3718;3.6294,9.1995,-.2768;3.686,10.6544,-.0865;4.915,11.3401,.0291;7.4163,8.4638,-.2554;6.1588,9.2219,-.4406;6.1536,10.6482,-.0889;7.3636,11.3191,.0749;9.8403,8.4486,-.1669;8.6222,9.2211,-.0025;8.6142,10.5949,.0454;9.8579,11.3151,.0764;12.3264,8.4557,.0591;11.118,9.1892,-.307;11.0859,10.6443,-.08;12.2876,11.3489,.0049;14.7986,8.5015,.1636;13.5674,9.1292,-.217;13.5484,10.6855,-.2903;14.7809,11.3824,.0025;17.2174,8.5625,.2692;15.9889,9.2427,.1668;15.9928,10.6703,.0805;17.2288,11.3457,.1836;19.6654,8.5159,.438;18.4288,9.2357,.3777;18.4311,10.6614,.3624;19.6754,11.3685,.342;-.0089,12.7622,-.0005;-1.2039,13.5046,.1873;-1.2278,14.9132,.131;-.0244,15.6525,-.2441;2.4935,12.756,.0128;1.2497,13.4578,-.2871;1.2697,14.9376,-.3109;2.487,15.6362,.1071;4.9142,12.7529,.1936;3.6918,13.4691,.1456;3.6839,14.907,.2082;4.9131,15.6065,.3063;7.3732,12.7404,.2397;6.1484,13.4572,.28;6.1512,14.8768,.3029;7.3803,15.5544,.2277;9.8481,12.7257,.1684;8.6009,13.4451,.2312;8.5839,14.8508,.193;9.8093,15.591,-.1362;12.2953,12.7428,.2096;11.0663,13.4178,.1821;11.0929,14.8439,-.1016;12.3336,15.5736,.0733;14.7335,12.7827,.1517;13.5298,13.471,.2307;13.5242,14.9071,.2215;14.7714,15.6401,.2926;17.2625,12.7843,-.0368;15.9722,13.5327,-.0255;15.9963,14.9517,.3084;17.2176,15.6331,.3938;19.6855,12.7926,.3151;18.48,13.5145,.2859;18.4616,14.9115,.3641;19.69,15.6231,.334;-.0019,17.1118,-.0135;-1.2358,17.7847,.3668;-1.2226,19.1969,.3394;.0165,19.8882,.2434;2.4726,17.0362,.2907;1.2658,17.7824,.2448;1.2608,19.1684,.2988;2.5027,19.8794,.271;4.9011,17.0112,.3159;3.705,17.7405,.3897;3.7164,19.1699,.3269;4.9425,19.8882,.2034;7.4022,16.9903,-.0676;6.1207,17.7401,0;6.1595,19.1855,.1854;7.3805,19.8627,.1395;9.8466,17.0422,.0988;8.6389,17.7437,.1434;8.6266,19.1417,.1801;9.8573,19.8447,.2326;12.2945,17.0031,-.203;11.0573,17.7316,.0764;11.0801,19.1328,.2067;12.3142,19.8592,.199;14.7916,17.0373,.223;13.5778,17.7536,-.14;13.5438,19.1913,.091;14.7549,19.8865,.024;17.2227,17.0522,.4256;15.9982,17.755,.2997;16.0032,19.1686,.0887;17.2141,19.8468,.0175;19.6829,17.0632,.4075;18.4486,17.7703,.427;18.4418,19.1771,.2543;19.6684,19.8997,.2018;-.1377,16.5492,-1.3756;6.6976,17.3349,-1.2923;12.9886,17.3811,-1.4299;1.3428,14.1876,-1.5533;10.4281,15.1765,-1.3842;16.6466,13.2201,-1.2846;1.127,9.7527,-1.3607;6.9007,8.8014,-1.6091;13.568,9.8608,-1.4669;4.1055,8.6922,-1.5648;10.45,8.6782,-1.4891;17.892,6.8092,-1.2417;-1.7813,2.6493,-1.6121;5.5509,2.6609,-1.5389;13.9369,2.6275,-1.4041;1.2812,1.4619,-1.4947;8.7781,1.5162,-1.3592;16.5709,.254,-1.6659;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="199">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.111866091226e-3" y3="-8.748625260337e-3" z3="-5.911004154685e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191883375684e0" y3="6.993882665640e-1" z3="-1.535655737857e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155639746958e0" y3="2.147373795513e0" z3="-4.075645368197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.368782872343e-2" y3="2.896011910398e0" z3="-1.175680526752e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515768572778e0" y3="5.346042634895e-4" z3="2.879454041518e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269059792284e0" y3="6.795842665844e-1" z3="-2.790324371888e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276743642250e0" y3="2.198949100277e0" z3="-2.312567941489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515810440346e0" y3="2.874764218646e0" z3="8.063368044392e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.951332938142e0" y3="2.539139535402e-2" z3="1.002789184059e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709989158113e0" y3="7.263833822050e-1" z3="-6.403785861060e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688111738963e0" y3="2.149577141478e0" z3="-7.415022076521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913945920126e0" y3="2.899610314868e0" z3="-2.445620446557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.376913050109e0" y3="-6.284319165601e-3" z3="-1.878312240428e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183077387327e0" y3="6.969613458726e-1" z3="-1.377369231115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220057412312e0" y3="2.151105729692e0" z3="-3.664832734923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403873834118e0" y3="2.880195579597e0" z3="5.959488840747e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880132823975e0" y3="-7.729050137996e-3" z3="1.758378626518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.651783999657e0" y3="6.886210424204e-1" z3="-1.823624493227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662446313076e0" y3="2.194828777029e0" z3="-5.536477838364e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867349280871e0" y3="2.861367932543e0" z3="3.969212064194e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230699942864e1" y3="2.410742734747e-3" z3="2.544393002500e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106846397431e1" y3="7.109133454215e-1" z3="2.585291713185e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106840223626e1" y3="2.149050811360e0" z3="3.601983078552e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227875924874e1" y3="2.870055156339e0" z3="3.627716120109e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471765985601e1" y3="2.350560022030e-2" z3="-8.116724344894e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351742902728e1" y3="7.030230327059e-1" z3="8.164070536794e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346832494037e1" y3="2.156807151396e0" z3="-1.032232251841e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474210754096e1" y3="2.911684519006e0" z3="-1.942376328107e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723968124397e1" y3="-2.327575272493e-2" z3="-4.059791582157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593296760744e1" y3="7.449480747780e-1" z3="-4.642011532452e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599245560069e1" y3="2.175861595880e0" z3="-2.079519782410e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719197912632e1" y3="2.842563582203e0" z3="-1.212357363003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969144415923e1" y3="2.991593171876e-2" z3="-5.238295709559e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846463040017e1" y3="7.447702403394e-1" z3="-2.110681350741e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842471331207e1" y3="2.122465015469e0" z3="-2.080129898472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965812621814e1" y3="2.888653290571e0" z3="-3.338571912382e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.577303051362e-2" y3="4.246168220934e0" z3="2.820469394281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232785537246e0" y3="4.957349590591e0" z3="3.355598259999e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226530487441e0" y3="6.381610955111e0" z3="5.299265453590e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502391945357e-3" y3="7.093623823271e0" z3="5.658634084700e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495294483615e0" y3="4.274273881774e0" z3="3.235261021093e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256162806624e0" y3="4.977281068126e0" z3="4.237551922749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245196872315e0" y3="6.375333318989e0" z3="5.214458602940e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477669140293e0" y3="7.111440679289e0" z3="3.981245286612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.936250548133e0" y3="4.285483463119e0" z3="1.977190779004e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719971037877e0" y3="4.977033619890e0" z3="3.709046846412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730067914913e0" y3="6.400617339974e0" z3="3.410653387315e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928180994435e0" y3="7.069647344791e0" z3="1.016623072811e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.387740118022e0" y3="4.241503491194e0" z3="3.011676647083e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150086043422e0" y3="4.961974539738e0" z3="2.817077241710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164538670787e0" y3="6.383881850403e0" z3="2.123726113559e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389713010438e0" y3="7.051561700057e0" z3="1.167719518853e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847600574129e0" y3="4.261335906314e0" z3="5.733751226887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613605897055e0" y3="4.959964838309e0" z3="4.853171705611e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610058421364e0" y3="6.365984710073e0" z3="3.500429047019e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850267610558e0" y3="7.056223176492e0" z3="2.881509392616e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229902711235e1" y3="4.262051354516e0" z3="5.095845616587e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107724079934e1" y3="4.975794822381e0" z3="6.301618575312e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105867273973e1" y3="6.395874630192e0" z3="5.002430919744e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230578030720e1" y3="7.120079954246e0" z3="4.147812039591e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475442290812e1" y3="4.310311429056e0" z3="2.095166232822e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354555221384e1" y3="4.987878880247e0" z3="4.347831421284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354354168046e1" y3="6.399297241588e0" z3="4.940074104225e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477408944076e1" y3="7.099558103677e0" z3="3.970146676879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722036369565e1" y3="4.272335458301e0" z3="4.563972075227e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598608271364e1" y3="4.991792142888e0" z3="1.830042622796e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597883782221e1" y3="6.390006489340e0" z3="2.726299903172e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719156034396e1" y3="7.135197201618e0" z3="-5.526797237720e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967908941842e1" y3="4.275080607942e0" z3="1.178943585995e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843715677185e1" y3="4.939170798547e0" z3="1.501791851323e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848668792086e1" y3="6.389570187927e0" z3="2.396638931730e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969075729811e1" y3="7.108305215634e0" z3="4.059973192826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.395601473683e-2" y3="8.493946059615e0" z3="4.197484634679e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.223195890187e0" y3="9.224850061958e0" z3="4.115014979713e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225570690095e0" y3="1.065854104663e1" z3="2.875510335572e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.179963166946e-2" y3="1.138037937357e1" z3="6.632789859266e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.454043134989e0" y3="8.476897230413e0" z3="1.962318563115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.198627680160e0" y3="9.168446188577e0" z3="1.246598264322e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.213501407735e0" y3="1.064075611540e1" z3="-2.194560274374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489073972839e0" y3="1.135939496499e1" z3="-5.548405183410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898676177367e0" y3="8.450247364766e0" z3="-3.717938489284e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629435329812e0" y3="9.199548765708e0" z3="-2.767592155580e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.686005189897e0" y3="1.065443825822e1" z3="-8.653736289772e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914966813830e0" y3="1.134010214077e1" z3="2.910211723098e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416340830215e0" y3="8.463845201917e0" z3="-2.554395218943e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158770702401e0" y3="9.221933224938e0" z3="-4.405902392240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153617371732e0" y3="1.064818832529e1" z3="-8.889746117629e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363578731067e0" y3="1.131910858443e1" z3="7.486956350514e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.840309168500e0" y3="8.448610726126e0" z3="-1.668967417600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622172440024e0" y3="9.221138127232e0" z3="-2.468397138259e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614230001702e0" y3="1.059494685321e1" z3="4.540879531070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857866313391e0" y3="1.131512838143e1" z3="7.635222513844e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232642270771e1" y3="8.455734696874e0" z3="5.914386044817e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111800772250e1" y3="9.189181891257e0" z3="-3.070255241847e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108593167007e1" y3="1.064433058197e1" z3="-7.998927822267e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228761162015e1" y3="1.134890274098e1" z3="4.896768615538e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479861111513e1" y3="8.501538735623e0" z3="1.636130718424e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356740433248e1" y3="9.129181196236e0" z3="-2.169576828962e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354843882178e1" y3="1.068546035490e1" z3="-2.903359307883e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478093003355e1" y3="1.138241246588e1" z3="2.509210964587e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721744200831e1" y3="8.562486710172e0" z3="2.691891806010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598894077652e1" y3="9.242712582939e0" z3="1.668416893520e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599284873566e1" y3="1.067034559754e1" z3="8.045573252194e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722882643539e1" y3="1.134574755208e1" z3="1.836377922079e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966540746001e1" y3="8.515886674346e0" z3="4.380108455897e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842882831456e1" y3="9.235743247399e0" z3="3.776943055238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843107201087e1" y3="1.066140064947e1" z3="3.623609172630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967536383629e1" y3="1.136846337249e1" z3="3.420215855168e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-8.949831113441e-3" y3="1.276216049574e1" z3="-4.624494222938e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203933458301e0" y3="1.350457233457e1" z3="1.872922318675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227849968498e0" y3="1.491318772674e1" z3="1.309621386340e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.444235799526e-2" y3="1.565251768039e1" z3="-2.441425822215e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493538067555e0" y3="1.275599991033e1" z3="1.275888450998e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.249664938826e0" y3="1.345783938444e1" z3="-2.871126671830e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269682160349e0" y3="1.493759688221e1" z3="-3.108548566051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487041904224e0" y3="1.563617379434e1" z3="1.071220874094e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914223246423e0" y3="1.275294114528e1" z3="1.936229392437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691832551127e0" y3="1.346908851737e1" z3="1.456256599275e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683862199006e0" y3="1.490704059933e1" z3="2.081605840265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913120779332e0" y3="1.560647845980e1" z3="3.063318341864e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373241444907e0" y3="1.274044809960e1" z3="2.397059495040e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148418075471e0" y3="1.345721232918e1" z3="2.799752626197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151155377710e0" y3="1.487676631935e1" z3="3.028501245902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380279964106e0" y3="1.555436933925e1" z3="2.277352656963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848099230797e0" y3="1.272568134851e1" z3="1.683610925454e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600890591543e0" y3="1.344508649365e1" z3="2.311678215763e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583933049192e0" y3="1.485077035497e1" z3="1.929873205483e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809287216977e0" y3="1.559097258457e1" z3="-1.362000911266e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229526956260e1" y3="1.274276961887e1" z3="2.096469534731e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106633335271e1" y3="1.341777290548e1" z3="1.820837222010e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109288612050e1" y3="1.484393221192e1" z3="-1.016285537836e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233357577363e1" y3="1.557361972445e1" z3="7.333260003293e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473353569193e1" y3="1.278266113839e1" z3="1.517030697081e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352975263436e1" y3="1.347095536025e1" z3="2.307454821280e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352417548664e1" y3="1.490709364111e1" z3="2.215311535436e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477143504646e1" y3="1.564008595673e1" z3="2.926310099566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726246454347e1" y3="1.278430161661e1" z3="-3.680270338904e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597222229574e1" y3="1.353270452417e1" z3="-2.545309092980e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599626837819e1" y3="1.495170485971e1" z3="3.084126760341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721761305487e1" y3="1.563314338097e1" z3="3.938124795412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968548669106e1" y3="1.279264365188e1" z3="3.150510949777e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848004091924e1" y3="1.351453788025e1" z3="2.858723879146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846163418715e1" y3="1.491152817095e1" z3="3.640613994099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969002802090e1" y3="1.562309544003e1" z3="3.340343547137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.893292668333e-3" y3="1.711177609480e1" z3="-1.346909544187e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.235759291824e0" y3="1.778473824256e1" z3="3.668228107488e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222623145791e0" y3="1.919688192993e1" z3="3.394168290524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.650956869047e-2" y3="1.988818890241e1" z3="2.433786591843e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472571335467e0" y3="1.703622408365e1" z3="2.906830786524e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.265772241566e0" y3="1.778243867650e1" z3="2.447900779220e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.260831811693e0" y3="1.916839514821e1" z3="2.988409354515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502680472870e0" y3="1.987941107262e1" z3="2.709589162729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.901083401744e0" y3="1.701116825314e1" z3="3.159295798271e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.704958883019e0" y3="1.774053552079e1" z3="3.897034763471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716365258922e0" y3="1.916988461084e1" z3="3.269342179548e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942506403852e0" y3="1.988824405579e1" z3="2.034327126898e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402203263906e0" y3="1.699032965067e1" z3="-6.763194592073e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.120740193910e0" y3="1.774008623418e1" z3="-1.324848751143e-5"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159529810498e0" y3="1.918554118177e1" z3="1.853702096170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380462100767e0" y3="1.986270842646e1" z3="1.395171073536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.846576302362e0" y3="1.704219386096e1" z3="9.882656319046e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="8.638927133810e0" y3="1.774369470993e1" z3="1.433882535833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626595422230e0" y3="1.914174944116e1" z3="1.801186253784e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857330839616e0" y3="1.984471079989e1" z3="2.325705661874e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229452465381e1" y3="1.700309467887e1" z3="-2.030153669306e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105725267644e1" y3="1.773155903124e1" z3="7.644052377942e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108013597116e1" y3="1.913276767531e1" z3="2.066795602240e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231415903317e1" y3="1.985920427160e1" z3="1.989548166904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479163799636e1" y3="1.703732608020e1" z3="2.230292606606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357777723265e1" y3="1.775360525734e1" z3="-1.399765298138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354381233330e1" y3="1.919127688845e1" z3="9.097567032410e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475491974905e1" y3="1.988648089253e1" z3="2.399252602827e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722269292873e1" y3="1.705221455000e1" z3="4.255730500566e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599817327385e1" y3="1.775502849953e1" z3="2.997099040341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600315146537e1" y3="1.916858664101e1" z3="8.865716543653e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721406460321e1" y3="1.984681553972e1" z3="1.753186537879e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968293409450e1" y3="1.706324924125e1" z3="4.075193196349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844863552440e1" y3="1.777031734288e1" z3="4.269563688265e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844175652453e1" y3="1.917707177422e1" z3="2.542740744723e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966844872964e1" y3="1.989967448703e1" z3="2.017560441899e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.376818645453e-1" y3="1.654916545597e1" z3="-1.375629011334e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.697610665235e0" y3="1.733488439696e1" z3="-1.292256007066e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298856189855e1" y3="1.738110298850e1" z3="-1.429941704077e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.342784857985e0" y3="1.418758199955e1" z3="-1.553295965255e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042813048442e1" y3="1.517650029214e1" z3="-1.384178552271e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664661108800e1" y3="1.322006416462e1" z3="-1.284637044557e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.126989181583e0" y3="9.752667824833e0" z3="-1.360680023223e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.900675842720e0" y3="8.801442182985e0" z3="-1.609057703070e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356795814385e1" y3="9.860776179908e0" z3="-1.466883788856e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.105512246465e0" y3="8.692177835951e0" z3="-1.564833516043e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.044998860363e1" y3="8.678202242519e0" z3="-1.489058971833e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789202992812e1" y3="6.809177541191e0" z3="-1.241737720965e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.781263136523e0" y3="2.649346307220e0" z3="-1.612064627950e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.550858466414e0" y3="2.660936978578e0" z3="-1.538897652839e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393691612091e1" y3="2.627499880215e0" z3="-1.404052795855e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.281201845106e0" y3="1.461948423001e0" z3="-1.494663191013e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778122952838e0" y3="1.516201594165e0" z3="-1.359222200840e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657094755856e1" y3="2.539792722766e-1" z3="-1.665912842472e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0091,-.0087,-.0059;-1.1919,.6994,-.1536;-1.1556,2.1474,-.4076;.0337,2.896,-.0118;2.5158,.0005,.0288;1.2691,.6796,-.279;1.2767,2.1989,-.2313;2.5158,2.8748,.0806;4.9513,.0254,.01;3.71,.7264,-.064;3.6881,2.1496,-.0742;4.9139,2.8996,-.2446;7.3769,-.0063,-.0188;6.1831,.697,-.1377;6.2201,2.1511,-.3665;7.4039,2.8802,.0596;9.8801,-.0077,.1758;8.6518,.6886,-.1824;8.6624,2.1948,-.0554;9.8673,2.8614,.3969;12.307,.0024,.2544;11.0685,.7109,.2585;11.0684,2.1491,.3602;12.2788,2.8701,.3628;14.7177,.0235,-.0812;13.5174,.703,.0816;13.4683,2.1568,-.1032;14.7421,2.9117,-.1942;17.2397,-.0233,-.406;15.933,.7449,-.4642;15.9925,2.1759,-.208;17.192,2.8426,-.1212;19.6914,.0299,-.0524;18.4646,.7448,-.2111;18.4247,2.1225,-.208;19.6581,2.8887,-.3339;.0158,4.2462,.282;-1.2328,4.9573,.3356;-1.2265,6.3816,.5299;.0025,7.0936,.5659;2.4953,4.2743,.3235;1.2562,4.9773,.4238;1.2452,6.3753,.5214;2.4777,7.1114,.3981;4.9363,4.2855,.1977;3.72,4.977,.3709;3.7301,6.4006,.3411;4.9282,7.0696,.1017;7.3877,4.2415,.3012;6.1501,4.962,.2817;6.1645,6.3839,.2124;7.3897,7.0516,.1168;9.8476,4.2613,.5734;8.6136,4.96,.4853;8.6101,6.366,.35;9.8503,7.0562,.2882;12.299,4.2621,.5096;11.0772,4.9758,.6302;11.0587,6.3959,.5002;12.3058,7.1201,.4148;14.7544,4.3103,.2095;13.5456,4.9879,.4348;13.5435,6.3993,.494;14.7741,7.0996,.397;17.2204,4.2723,.0456;15.9861,4.9918,.183;15.9788,6.39,.2726;17.1916,7.1352,-.0055;19.6791,4.2751,.1179;18.4372,4.9392,.1502;18.4867,6.3896,.024;19.6908,7.1083,.406;-.024,8.4939,.4197;-1.2232,9.2249,.4115;-1.2256,10.6585,.2876;-.0218,11.3804,.0663;2.454,8.4769,.1962;1.1986,9.1684,.0125;1.2135,10.6408,-.2195;2.4891,11.3594,-.0555;4.8987,8.4502,-.3718;3.6294,9.1995,-.2768;3.686,10.6544,-.0865;4.915,11.3401,.0291;7.4163,8.4638,-.2554;6.1588,9.2219,-.4406;6.1536,10.6482,-.0889;7.3636,11.3191,.0749;9.8403,8.4486,-.1669;8.6222,9.2211,-.0025;8.6142,10.5949,.0454;9.8579,11.3151,.0764;12.3264,8.4557,.0591;11.118,9.1892,-.307;11.0859,10.6443,-.08;12.2876,11.3489,.0049;14.7986,8.5015,.1636;13.5674,9.1292,-.217;13.5484,10.6855,-.2903;14.7809,11.3824,.0025;17.2174,8.5625,.2692;15.9889,9.2427,.1668;15.9928,10.6703,.0805;17.2288,11.3457,.1836;19.6654,8.5159,.438;18.4288,9.2357,.3777;18.4311,10.6614,.3624;19.6754,11.3685,.342;-.0089,12.7622,-.0005;-1.2039,13.5046,.1873;-1.2278,14.9132,.131;-.0244,15.6525,-.2441;2.4935,12.756,.0128;1.2497,13.4578,-.2871;1.2697,14.9376,-.3109;2.487,15.6362,.1071;4.9142,12.7529,.1936;3.6918,13.4691,.1456;3.6839,14.907,.2082;4.9131,15.6065,.3063;7.3732,12.7404,.2397;6.1484,13.4572,.28;6.1512,14.8768,.3029;7.3803,15.5544,.2277;9.8481,12.7257,.1684;8.6009,13.4451,.2312;8.5839,14.8508,.193;9.8093,15.591,-.1362;12.2953,12.7428,.2096;11.0663,13.4178,.1821;11.0929,14.8439,-.1016;12.3336,15.5736,.0733;14.7335,12.7827,.1517;13.5298,13.471,.2307;13.5242,14.9071,.2215;14.7714,15.6401,.2926;17.2625,12.7843,-.0368;15.9722,13.5327,-.0255;15.9963,14.9517,.3084;17.2176,15.6331,.3938;19.6855,12.7926,.3151;18.48,13.5145,.2859;18.4616,14.9115,.3641;19.69,15.6231,.334;-.0019,17.1118,-.0135;-1.2358,17.7847,.3668;-1.2226,19.1969,.3394;.0165,19.8882,.2434;2.4726,17.0362,.2907;1.2658,17.7824,.2448;1.2608,19.1684,.2988;2.5027,19.8794,.271;4.9011,17.0112,.3159;3.705,17.7405,.3897;3.7164,19.1699,.3269;4.9425,19.8882,.2034;7.4022,16.9903,-.0676;6.1207,17.7401,0;6.1595,19.1855,.1854;7.3805,19.8627,.1395;9.8466,17.0422,.0988;8.6389,17.7437,.1434;8.6266,19.1417,.1801;9.8573,19.8447,.2326;12.2945,17.0031,-.203;11.0573,17.7316,.0764;11.0801,19.1328,.2067;12.3142,19.8592,.199;14.7916,17.0373,.223;13.5778,17.7536,-.14;13.5438,19.1913,.091;14.7549,19.8865,.024;17.2227,17.0522,.4256;15.9982,17.755,.2997;16.0032,19.1686,.0887;17.2141,19.8468,.0175;19.6829,17.0632,.4075;18.4486,17.7703,.427;18.4418,19.1771,.2543;19.6684,19.8997,.2018;-.1377,16.5492,-1.3756;6.6976,17.3349,-1.2923;12.9886,17.3811,-1.4299;1.3428,14.1876,-1.5533;10.4281,15.1765,-1.3842;16.6466,13.2201,-1.2846;1.127,9.7527,-1.3607;6.9007,8.8014,-1.6091;13.568,9.8608,-1.4669;4.1055,8.6922,-1.5648;10.45,8.6782,-1.4891;17.892,6.8092,-1.2417;-1.7813,2.6493,-1.6121;5.5509,2.6609,-1.5389;13.9369,2.6275,-1.4041;1.2812,1.4619,-1.4947;8.7781,1.5162,-1.3592;16.5709,.254,-1.6659;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6620269</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6383609</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273116</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6818015</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6441567</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275689</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6550072</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6430311</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0287866</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6513853</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6460789</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0276228</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6499115</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6473161</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0265747</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6498014</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6479484</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274278</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6498119</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6486445</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274691</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6498008</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6489692</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274344</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.649144</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">-1.083550730294e-3 7.860479149300e-3 -8.175107723512e-4 1.228670919534e-2 -1.439949777861e-2 -7.540014803584e-3 8.230470589267e-3 -1.579585354560e-4 3.384670277276e-3 2.725271583122e-2 1.768148314922e-2 -1.982936041487e-2 -2.985865335140e-2 3.824871984205e-2 -3.524704497863e-3 -6.619145085379e-4 4.876589991374e-3 -4.802693739930e-3 -2.965474547386e-3 1.115057820853e-2 2.006265606275e-2 -1.272324655425e-2 7.740230113722e-3 1.151547322512e-2 -7.426520315777e-3 -6.385603436704e-3 -8.627718621344e-3 -4.063299798872e-3 -6.330915401199e-3 8.656885711244e-3 1.026095687372e-2 2.373920009193e-3 6.927345195673e-3 -1.077784551788e-2 2.547060960381e-2 1.311680726416e-2 2.488286598538e-2 5.463061196940e-3 1.241724089024e-2 1.021337964058e-2 9.226722205571e-3 1.042884720565e-2 -8.813007283016e-3 1.213127517507e-2 1.362660830100e-2 3.753088875426e-3 5.119745965900e-3 8.856922086536e-3 1.594463466981e-2 2.946488372207e-2 8.732566824779e-3 
1.665169886321e-2 -1.696548557523e-2 1.666792345698e-2 -9.060748341154e-4 2.764777591954e-2 8.965038693435e-3 -7.134378173731e-3 3.123251471616e-3 6.877149974198e-3 1.206066835856e-2 2.308139841905e-2 -4.207782124781e-3 -1.435414392517e-2 -2.111641385788e-2 1.127405329806e-2 2.310294715834e-3 -1.936327199379e-2 2.255227029882e-2 1.481745026565e-2 -8.450905648431e-3 5.167950857751e-5 1.868965837425e-2 2.325237187545e-2 -1.401045177436e-2 -3.881282717070e-2 3.358871569151e-3 1.630480074153e-2 4.029321522566e-3 1.859991100161e-3 1.899888246789e-2 -3.888825657718e-2 -1.127888439635e-2 7.405258405150e-3 -3.574688069889e-3 -1.022068319937e-2 -2.448901397466e-2 -6.628539749064e-3 -2.203671731706e-2 -5.564909546188e-3 -2.273882945161e-2 -1.967249590626e-3 -2.974873924768e-3 -1.054208445042e-4 7.778103289924e-3 5.186636585839e-3 5.374687300095e-3 -3.255930375144e-3 3.228499994527e-3 2.054508943249e-2 2.853837608544e-3 4.971712435910e-3 -2.270482860250e-2 -1.651914999595e-3 -8.006188280980e-4 5.993243107721e-3 
-6.371518042222e-3 -8.831752393847e-3 1.394856102308e-2 -4.332432646058e-2 -7.601654055638e-3 -2.978926667496e-2 -5.712346695401e-3 -2.642281869732e-4 -6.948689985346e-3 -4.428953815684e-3 -1.873938880114e-2 1.078580761746e-2 -1.783669534392e-2 -2.016772352726e-2 3.676562573793e-3 -8.228377910815e-3 -3.877416703216e-3 -1.365335933657e-2 1.637959187528e-2 1.188426139417e-2 5.417496030392e-3 -1.924962432052e-2 1.147128481309e-2 -2.710855353948e-2 1.763386400375e-2 -4.672285761880e-3 3.265348343173e-2 -2.133575155112e-3 -1.639288627515e-2 -2.814624694138e-2 -1.179258341042e-4 -2.472926941739e-2 -3.697007585033e-3 -1.185803118787e-2 -3.304701839438e-3 -9.937707168064e-3 3.653459245337e-2 -9.203078733125e-3 2.626522925870e-2 -8.260487503464e-3 -2.148695911389e-3 1.255820626644e-2 3.058015813808e-5 -1.929024868498e-2 -4.556278150199e-3 -8.393961448740e-3 1.483589067291e-3 8.161582751526e-3 1.187372241659e-2 -1.739564929397e-3 -1.021464933485e-2 1.620031296491e-2 -1.381850980223e-2 -4.930152477388e-3 
-8.912720308589e-3 -1.721901385015e-2 -2.010670418935e-4 9.009527210737e-4 -1.368777099972e-2 -7.683577698750e-3 -4.048175303197e-3 -5.949777919018e-3 -1.372219897113e-2 3.936765449043e-2 -4.665623825237e-3 -2.867276878873e-2 -1.711976633501e-2 -1.051422523512e-2 5.695620659850e-3 -1.438064125649e-2 1.484249710677e-2 1.733628437099e-2 4.594688393927e-2 -2.426092288155e-2 -1.861868675632e-2 1.856722385224e-3 -2.819729183160e-3 9.876437511307e-3 3.774273747578e-3 8.916227946774e-3 -1.532507724252e-3 -5.213776105982e-3 6.572295904876e-3 -2.439389316487e-2 1.710304373637e-2 6.879199592024e-4 1.664420899329e-2 2.234439113703e-2 -2.902837640351e-2 1.223327336216e-2 -2.217212331628e-2 -7.907211383297e-4 1.545921820915e-3 -4.795165445551e-3 9.186785143666e-3 1.389468507956e-3 3.320288514304e-2 -3.506425211726e-3 8.847440854824e-3 8.801428278516e-5 -1.766468502863e-4 -8.707917454837e-3 1.044842095647e-2 -3.758015455577e-3 -9.008075429983e-3 -1.659348424263e-2 3.380019365498e-3 -1.290296954522e-2 2.299312292614e-3 
4.817103679775e-3 9.480412820894e-3 -1.514379169665e-2 -8.613446195586e-4 2.565761921094e-2 -4.308533762105e-3 1.148350815040e-2 -1.226007903516e-2 1.960888635739e-2 3.810053433915e-2 1.069214769638e-2 -5.131929580831e-3 3.902224589104e-3 1.594748632994e-2 -1.106669507085e-2 -2.059192458420e-2 3.858197048810e-5 -1.642565581890e-2 -1.980157908311e-2 -2.409880808727e-2 1.540671715914e-3 3.488804072621e-3 2.084123822831e-2 1.349360664495e-2 1.630576609997e-4 9.336660035601e-3 -2.887132326254e-3 -3.222733771457e-2 -1.499856991648e-3 2.132276192902e-2 -6.345665908024e-4 -4.204493630436e-2 -3.721175188128e-3 -1.553242998969e-2 4.055397450288e-2 -3.194100972834e-2 -1.982953594694e-2 -2.357603862835e-2 3.125892190003e-3 -1.754972890593e-2 -2.875994970815e-2 9.348352438527e-3 -3.921546265361e-2 -9.886533131320e-3 -4.156411098048e-3 -1.018682903221e-2 -3.481945057856e-2 2.700319204901e-2 1.376954284719e-2 9.905192683562e-3 -2.996898728096e-2 3.977580182217e-2 1.598180727204e-2 8.576817211455e-3 -7.457194340686e-3 
-2.327033741257e-2 -1.794500252463e-2 -2.501513702219e-2 1.767277542646e-2 6.261212351266e-3 -8.953042029391e-3 -8.635433148603e-3 -4.510456716468e-3 9.195245728027e-4 2.002830175387e-2 1.764606526774e-3 1.237751764675e-2 2.532477346462e-3 -8.015022586539e-3 -1.088452316802e-2 8.944123737025e-3 -1.699517371846e-3 -5.123178578806e-3 2.729462048506e-3 -1.186133511809e-2 1.002719514401e-2 -1.834186960049e-3 7.564630189590e-3 -1.862760238275e-2 4.335881043523e-3 -1.418527548391e-2 1.196739573266e-3 -6.644871905111e-3 -3.126717294482e-3 7.948171593398e-3 -3.605361944117e-2 -2.860033355922e-3 1.575916266646e-2 2.530403041228e-2 4.385460565126e-3 -6.381888569142e-4 2.187391074956e-2 -1.233792918994e-2 -1.872470705578e-2 1.378793799199e-2 -1.737834396492e-2 1.669406987098e-2 -7.904194557668e-3 -1.436639064182e-2 -4.866871922507e-3 2.111319798358e-2 -2.039160657600e-2 5.285343873035e-3 -1.379411246771e-2 -4.199553450169e-3 1.194124461842e-2 3.018819195976e-2 6.690015181852e-4 1.358117225246e-2 -2.862894428885e-2 
1.187238321614e-2 1.946012250750e-2 1.766421069230e-2 -2.113310482113e-2 4.350814446150e-3 -4.881633268706e-3 8.488076614776e-3 3.655878993422e-4 3.327079584866e-2 -1.279983839498e-2 -2.665312669050e-2 -5.359356430576e-3 -3.446932579261e-2 5.489234804927e-3 -1.298483488535e-3 -1.114229907273e-2 3.140228305338e-2 -1.414548544582e-2 -5.229410702584e-3 -1.184643945074e-2 5.629162657855e-3 1.702833522638e-3 1.574841914255e-2 -9.237962544801e-3 1.328383064433e-2 1.123426063917e-2 7.298549857611e-4 8.060630344290e-3 7.393054539448e-3 -3.759772236148e-2 1.872804404466e-2 1.795703887143e-2 4.775465008722e-2 -1.542619254361e-3 -1.138308618674e-3 -1.184640127663e-3 1.815620454977e-2 -1.352076952239e-2 2.689023083330e-2 3.242682435679e-3 -4.044741389302e-4 9.284793238801e-4 6.032736699685e-3 8.089569775253e-3 -2.106053386697e-2 -1.999209635526e-2 8.246942680032e-3 4.542675230358e-3 2.657311550581e-2 7.015958024120e-3 -1.014014851885e-2 -2.393650596553e-2 -2.923519850866e-2 1.998977666513e-3 6.446532588829e-3 
-2.545138989178e-2 9.606178141799e-3 -3.119549883351e-4 5.176881015378e-5 -5.034697380477e-3 -4.600640074268e-3 1.546943402493e-3 -8.805852689158e-3 1.281000732522e-3 -1.399000283731e-2 -1.911627669899e-2 4.550728205064e-3 -3.018079902723e-3 -3.581271342558e-2 9.514108671340e-3 -9.264419377776e-3 -5.249580994324e-3 -8.681768453717e-3 1.305342373749e-3 -2.121430800382e-2 2.170320643619e-2 1.978022770412e-2 -4.177455770110e-3 1.199634137038e-2 -1.642749664016e-2 2.710913509625e-2 -9.889171377708e-3 7.211047442505e-3 -1.993227408371e-2 -1.706907597725e-3 6.549344342060e-3 2.235003626982e-2 3.166847419246e-2 2.128830970908e-2 9.671817366338e-3 -7.295073547941e-3 9.600517600324e-3 -1.545644380884e-2 1.835402910112e-2 4.976651916415e-4 -1.538920736737e-2 2.464450138880e-2 1.733480076844e-2 2.839479778038e-2 -1.446453382894e-2 1.707062516689e-2 2.418903809661e-3 1.216804002648e-2 -1.193885608496e-2 -2.456715661349e-3 7.006088450895e-3 -4.166156544683e-3 1.560002152878e-2 5.516616971538e-3 -2.450792528671e-2 
-1.047170759829e-2 1.677546498296e-2 1.196149274832e-2 -8.381246723282e-3 2.103543759809e-2 1.789167801079e-2 2.841075590862e-2 1.387216323421e-2 -1.303867782218e-2 -3.715816909855e-3 -3.999622003375e-3 -1.215311055118e-2 8.858434722842e-3 -2.233573893091e-3 -7.936315141160e-3 9.634179691299e-3 6.255647360685e-3 -2.677376150894e-3 1.715648361423e-3 8.468974217866e-3 -3.413541092710e-3 1.791809050505e-2 1.697819823904e-2 -3.990654777402e-3 7.742336793939e-3 -2.543159279057e-2 -1.619968108194e-2 -7.261557192302e-3 -1.752413417974e-3 -1.230175159352e-2 2.417687775687e-2 -1.816501972879e-2 4.990361431701e-3 -1.898237569163e-2 2.229030449314e-2 1.388849350263e-2 -1.218888685769e-3 -2.182401795938e-2 9.024477887338e-3 3.670539378041e-3 2.794295240741e-3 1.021834928586e-2 -8.300028571549e-3 -1.829547885769e-2 2.786871983520e-2 1.876704586293e-2 -1.278666391043e-3 1.115192692745e-2 -6.115450823853e-3 -9.836750533925e-3 5.437679184737e-3 2.976088545832e-2 1.489320367423e-2 -1.205387180820e-2 -1.158233018902e-2 
-4.376558639453e-2 5.560154088151e-3 1.133528912831e-2 -1.624310323635e-2 -2.905797433395e-2 -3.058701655575e-3 -2.841938282354e-2 9.968268331821e-3 3.267352453149e-2 1.120692733376e-2 -2.792769774859e-2 -1.282999491379e-3 -3.004474059352e-2 -2.418890101173e-2 7.249012267804e-3 3.325212623893e-3 -3.088484764721e-3 -2.005914264174e-2 2.828385663450e-2 -1.596370430867e-2 -1.472307368473e-2 5.829878407222e-3 1.044935537759e-2 -1.652140449169e-2 -1.813224334918e-2 3.145609384477e-3 -6.878964921272e-3 8.467919537851e-3 1.024346234047e-2 1.961403659763e-2 8.709744715494e-3 4.956214743547e-4 -7.784452741604e-3 9.688935594701e-3 1.833314581194e-3 1.388632143709e-3 -2.124490813177e-2 -2.382880409415e-3 -7.543337749919e-3 -2.255357693824e-2 1.572228189349e-3 -2.922774397684e-3 2.377422309261e-2 1.368518750332e-2 -8.816736153568e-3 2.145973539975e-2 1.312770586805e-2 4.411892857020e-3 5.666924449750e-3 -4.026082293530e-3 -1.011825348894e-2 3.479202325674e-3 -2.119113437697e-2 1.671366115089e-2 1.681727949788e-2 
-2.112404360071e-3 4.845881461217e-3 1.021204234310e-3 1.712812949043e-2 -7.244596507830e-3 -4.911969929141e-3 -1.912910830430e-2 7.509333601076e-3 1.554166498265e-2 1.769417431411e-3 -1.756596426198e-2 1.179746431573e-2 2.289590992293e-2 -1.035460060364e-2 1.724405278563e-2 1.006179283568e-2 1.022872299338e-2 1.357411150794e-2 4.343568177291e-2 -7.370434916596e-3 -2.027556371494e-3 -7.844931121001e-3 -4.595194945132e-3 -1.202809805876e-2 1.028793789040e-2 -1.405453522536e-3 -5.341434684426e-3 -3.396001266178e-2 -2.839918732786e-2 9.698499194672e-4 1.270929674016e-2 -1.065223578651e-2 -2.483525886311e-2 8.278868408144e-4 1.826873970124e-2 -3.684163733799e-2 1.408513175058e-2 -1.034294605838e-2 1.583565632442e-2 1.046147589258e-3 3.128514206453e-3 2.063475960544e-3 9.333895289753e-3 1.850659225296e-3 2.452006570116e-2 -4.706179552896e-3 -1.432308763482e-2 -7.850674854772e-3 2.276283681923e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-7.619231226435e-2 1.294313187427e-1 -8.263052438917e-3</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.775465008722e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.569243084087e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">4.775465008722e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015704413165e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963216321972e-1 5.081946819568e-1 4.676408506299e-1 7.490247458674e-1 4.559266872686e-1 4.970905485376e-1 1.907958496736e-1 4.870932850045e-1 4.875097678955e-2 3.100033131012e-2 7.198249134196e-3 3.128304308831e-2 4.538353170726e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022499376494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033794854293e-1 5.033111921371e-1 4.691974610786e-1 7.640659871528e-1 4.590563121641e-1 4.712821412721e-1 1.831736167927e-1 5.066952879183e-1 4.618284099762e-2 2.652387624672e-2 5.785302811414e-3 3.499432286816e-2 4.885154962538e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990118411148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.904835972110e-1 5.853875831358e-1 3.931351073804e-1 5.819112965526e-1 4.026733569609e-1 5.349008247775e-1 3.050610335736e-1 5.076547547869e-1 4.964434638507e-2 6.451945403337e-2 6.131140876591e-2 5.685305759591e-2 5.658258998944e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033601148192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.165358106192e-1 4.984987749898e-1 4.708021144914e-1 7.522354181608e-1 4.927670031051e-1 4.924206666578e-1 1.954103001143e-1 4.558667176770e-1 4.788145190634e-2 2.821257091198e-2 1.248940066941e-2 2.592560635662e-2 4.455531253225e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012848243818e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.955048611716e-1 5.085261414677e-1 4.564840088009e-1 7.553839762191e-1 4.588310305997e-1 5.001749885435e-1 1.908025253653e-1 4.866064708824e-1 4.754642557076e-2 3.015608134274e-2 6.970173062033e-3 2.951841666887e-2 4.634314412339e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996700284699e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016217386966e-1 5.801812388264e-1 4.068850610914e-1 5.920281134523e-1 3.983098507487e-1 4.844840743278e-1 2.937986581227e-1 5.550124997432e-1 5.604329884910e-2 5.503566261387e-2 6.090451614063e-2 6.282439347318e-2 4.957117861305e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984562136111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.975912614652e-1 5.831958109659e-1 3.977007932760e-1 5.844218748198e-1 3.886981973806e-1 4.975043572634e-1 2.891101312623e-1 5.634220748010e-1 5.364710771322e-2 5.059345276862e-2 6.427585086235e-2 6.417564175189e-2 5.022558178104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017084890162e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915568440906e-1 5.097822770076e-1 4.582009491364e-1 7.575761868328e-1 4.594631432608e-1 4.959603348437e-1 1.929991884884e-1 4.876765079946e-1 4.747855909031e-2 3.134598279928e-2 7.214454233209e-3 3.087013142934e-2 4.696033095463e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989272090934e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798924976450e-1 5.178814278036e-1 4.568143248785e-1 7.500487739025e-1 4.325081631400e-1 4.959889783740e-1 1.819400120610e-1 5.116691319475e-1 4.702835928658e-2 3.049947515612e-2 3.929690394264e-3 3.436131289936e-2 4.670994344518e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998831192822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760014454385e-1 5.203007327782e-1 4.441174777130e-1 7.532184525362e-1 4.536019836653e-1 5.028586841245e-1 1.795545307163e-1 5.014080901238e-1 4.660307646413e-2 3.500574532639e-2 3.483946369625e-3 3.419576957653e-2 4.848125798937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009278566915e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956389804145e-1 5.096083940145e-1 4.281777899689e-1 7.488574718680e-1 4.723092895605e-1 5.157231465702e-1 1.875582086973e-1 4.856325499156e-1 4.658712007811e-2 3.473150745848e-2 6.354278049139e-3 2.900371700162e-2 4.909611331809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973929640446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.921693334541e-1 5.842968796468e-1 4.093674846710e-1 5.704997073461e-1 3.804278020082e-1 5.376936636485e-1 2.986512196652e-1 5.228923988884e-1 4.956502031630e-2 5.642677366421e-2 6.778507356397e-2 5.359687167500e-2 5.055741189780e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018825435114e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.976909139314e-1 5.064693047468e-1 4.623025522242e-1 7.679644104848e-1 4.509044681743e-1 4.986784747443e-1 1.807522110494e-1 4.923717794222e-1 4.818594900599e-2 3.171454849865e-2 4.486846908049e-3 3.042008983217e-2 4.688388609131e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020630247467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.007717383359e-1 5.049066464880e-1 4.673786593783e-1 7.599132100705e-1 4.619839800969e-1 4.731951744400e-1 1.840771532017e-1 5.062869288985e-1 4.542798821113e-2 2.703740925479e-2 5.380668452907e-3 3.563761870102e-2 4.863307193716e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996214264772e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927652758604e-1 5.825683760784e-1 3.960151413593e-1 5.916337670760e-1 4.118194878089e-1 5.313719954799e-1 3.049023977085e-1 4.966543282323e-1 5.022320277503e-2 6.365258722372e-2 5.994204600935e-2 5.756961310523e-2 5.709604605510e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033068975751e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.159003077276e-1 4.980730595095e-1 4.680666960805e-1 7.537799084867e-1 4.811242838948e-1 4.946757769992e-1 1.983458298983e-1 4.628342548857e-1 4.763260879263e-2 2.956437950612e-2 1.150567190911e-2 2.556823896715e-2 4.599795909402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013308891038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950207205934e-1 5.097442594354e-1 4.529354806393e-1 7.550111873964e-1 4.681156355196e-1 5.061202007500e-1 1.857214011639e-1 4.795760566975e-1 4.727619398989e-2 3.276458533803e-2 5.957418935684e-3 2.864863684942e-2 4.641711372964e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993848436641e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967449136258e-1 5.830537391128e-1 3.912818432554e-1 5.994699285968e-1 3.960761607574e-1 4.951900770770e-1 2.929140344262e-1 5.538367965544e-1 5.802753221563e-2 5.834650448177e-2 5.733650907324e-2 6.122197312136e-2 5.034842434321e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979695254242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.963602928583e-1 5.842264606833e-1 4.068747041159e-1 5.663599076584e-1 3.917869595402e-1 4.983261372510e-1 2.960733740580e-1 5.594363056153e-1 5.141026250692e-2 4.701764592585e-2 6.850094837524e-2 6.452279665916e-2 4.879945899437e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012892405960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.899530612329e-1 5.115127443665e-1 4.619205517993e-1 7.476115431220e-1 4.666444425042e-1 4.972895479081e-1 1.977837393530e-1 4.785327900225e-1 4.776472407667e-2 3.047153143190e-2 8.370029327824e-3 2.935657722557e-2 4.568112358972e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997541266740e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.791897248158e-1 5.182259476845e-1 4.484691357199e-1 7.604585301760e-1 4.458217602123e-1 5.056857375028e-1 1.749606367333e-1 5.008065066648e-1 4.789820471089e-2 3.259445718549e-2 2.268418890082e-3 3.442171463981e-2 4.674049180382e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999786964604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.825605601721e-1 5.164807547391e-1 4.440277716282e-1 7.563631976274e-1 4.490017535907e-1 5.010817585030e-1 1.782416273594e-1 5.062509339700e-1 4.562945455100e-2 3.351937743496e-2 2.919266721745e-3 3.484415282766e-2 4.886635547920e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994647023924e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778052989160e-1 5.198904563238e-1 4.377460619475e-1 7.472403702441e-1 4.456707757373e-1 5.066916153327e-1 1.815144413411e-1 5.099637710933e-1 4.569532431374e-2 3.350790307711e-2 2.962400348090e-3 3.571143580475e-2 5.024716944397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015556139420e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943699349449e-1 5.099055800526e-1 4.519974759390e-1 7.517843821122e-1 4.887064877207e-1 5.032258023522e-1 1.908554920602e-1 4.646078487485e-1 4.653321392981e-2 3.228723573312e-2 8.473620618802e-3 2.652247929093e-2 4.628658591740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011618362462e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.980802573856e-1 5.078212514205e-1 4.523869685191e-1 7.378381444046e-1 4.738421820686e-1 5.009556354125e-1 1.967027288563e-1 4.814692192468e-1 4.641079389496e-2 3.408266650599e-2 7.747337427608e-3 2.708147383756e-2 4.719970348179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024349104374e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.000722011027e-1 5.046006424376e-1 4.662398664709e-1 7.707061606741e-1 4.556204781192e-1 4.779354561731e-1 1.814609247645e-1 5.055324665149e-1 4.646325063881e-2 2.652463837835e-2 5.693127347884e-3 3.455240473458e-2 4.894748701704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986991863551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940323620074e-1 5.866482286996e-1 3.880390388652e-1 5.595406521787e-1 4.276939192885e-1 5.420451217598e-1 3.019850987399e-1 5.046460931918e-1 4.696362695818e-2 6.421088071361e-2 6.879304431572e-2 4.973459964414e-2 5.265919718797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974766901396e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.892925402363e-1 5.885686354729e-1 4.030421860567e-1 5.943643015588e-1 3.646911658538e-1 5.404376794588e-1 2.857090299859e-1 5.291454781532e-1 5.245457343276e-2 5.375594205200e-2 5.425162648690e-2 6.610281149836e-2 5.295093114942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982332241156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.988510239447e-1 5.803023595065e-1 4.054542662891e-1 5.840204068523e-1 4.000621431430e-1 5.328384795692e-1 2.961978719057e-1 5.074217388581e-1 4.986686196311e-2 5.693581871128e-2 6.475585578492e-2 5.417613727690e-2 5.144927735123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992462171687e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.950745636007e-1 5.808709397506e-1 3.995655535756e-1 5.886538279995e-1 4.081322934430e-1 5.300430271207e-1 3.023287104436e-1 5.026488076013e-1 5.030850159845e-2 6.455017968737e-2 6.049555960025e-2 5.483877243146e-2 5.495143483497e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032452449851e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.168437834880e-1 4.965810587847e-1 4.642183386184e-1 7.787985048992e-1 4.633546186019e-1 4.759942563535e-1 1.748095951490e-1 5.018146068760e-1 4.703133538463e-2 2.672984267140e-2 6.070143471524e-3 3.199344485109e-2 4.821292070216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000171180085e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765804900777e-1 5.173448879184e-1 4.490300122163e-1 7.535921325857e-1 4.463475256000e-1 4.957933239812e-1 1.837297177507e-1 5.088794817917e-1 4.627441914230e-2 3.366809261074e-2 2.846341738791e-3 3.786797864298e-2 4.821677602808e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994500816390e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797793548094e-1 5.173158476435e-1 4.580496021928e-1 7.461406275565e-1 4.376710091156e-1 4.931606641720e-1 1.859064261933e-1 5.103831792500e-1 4.683679125487e-2 3.183056941384e-2 4.522555588354e-3 3.601004969197e-2 4.689413950805e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011856700007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933277910966e-1 5.096848615645e-1 4.404619027590e-1 7.559168321523e-1 4.708826882215e-1 5.153769561628e-1 1.849262629664e-1 4.777956732196e-1 4.956646090229e-2 3.501481375503e-2 5.394022952593e-3 2.771156732824e-2 4.579686692593e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009429912696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974927410490e-1 5.081255588422e-1 4.414229597302e-1 7.598119999902e-1 4.627897413381e-1 5.154333068969e-1 1.794847724227e-1 4.825829316137e-1 4.985508822050e-2 3.363828734864e-2 4.745752902362e-3 2.853490037185e-2 4.551187197024e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.973913779168e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.911808873127e-1 5.862271303642e-1 4.046063256732e-1 5.732305349946e-1 3.850305819777e-1 5.363083870125e-1 2.970705275939e-1 5.228336734750e-1 5.055138489468e-2 5.645128379416e-2 6.508332064353e-2 5.476733749696e-2 5.057240393459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995716683447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814883844073e-1 5.155817124625e-1 4.620449162198e-1 7.499122997055e-1 4.467946517418e-1 4.912654432972e-1 1.885085146653e-1 4.949915665475e-1 4.797886530005e-2 3.388656459461e-2 5.253631864631e-3 3.270999123462e-2 4.530014140578e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997557042171e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839452745956e-1 5.147223900329e-1 4.513158920300e-1 7.581503146712e-1 4.551942058107e-1 4.914357311281e-1 1.814328151973e-1 4.986980044813e-1 4.627953252204e-2 3.132557114561e-2 4.682246785479e-3 3.366517492837e-2 4.670988884278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000565189150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801079167577e-1 5.177416605078e-1 4.503505966260e-1 7.601367455334e-1 4.583074205792e-1 4.964686769146e-1 1.759405729244e-1 4.968296111123e-1 4.618852651506e-2 3.388885947971e-2 2.783080892008e-3 3.388274500479e-2 4.793877630266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996347776176e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826634048757e-1 5.168910694772e-1 4.544452563824e-1 7.629838649775e-1 4.447203197277e-1 4.970186765823e-1 1.723679340586e-1 5.011906730128e-1 4.771144989770e-2 3.508247457419e-2 1.908088631989e-3 3.276861968202e-2 4.659594429558e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000817247225e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833492341293e-1 5.144681678506e-1 4.531950783042e-1 7.639265715579e-1 4.477251289930e-1 4.913791049719e-1 1.773126415958e-1 5.046414721282e-1 4.582015822344e-2 3.396122876351e-2 3.638312821164e-3 3.369038344739e-2 4.770976443849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997836559820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873800499212e-1 5.137557497854e-1 4.510788595171e-1 7.647894682430e-1 4.529288509825e-1 5.033501860040e-1 1.684167971198e-1 4.925822256126e-1 4.841720385694e-2 3.495807592060e-2 2.879788126645e-3 3.220090164275e-2 4.509840308783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000886737939e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.873597919809e-1 5.133642697226e-1 4.483429065790e-1 7.703236653587e-1 4.551377492342e-1 5.042545101147e-1 1.685074436329e-1 4.906543976658e-1 4.835137548952e-2 3.541104900304e-2 2.139689148565e-3 3.174225211481e-2 4.529763789400e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991989291760e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803278365962e-1 5.169156002876e-1 4.515831143989e-1 7.466321896080e-1 4.462629177385e-1 5.019454442005e-1 1.884580709456e-1 4.947334354502e-1 4.876267193948e-2 3.541585641155e-2 3.725600955675e-3 3.167949357809e-2 4.554705964941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013448333783e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924733773582e-1 5.098246888061e-1 4.845591887016e-1 7.397286322062e-1 4.414118388855e-1 4.605289932859e-1 2.009736335062e-1 5.219543938833e-1 4.530519459957e-2 2.443406977892e-2 8.492455367669e-3 3.589846803442e-2 4.786339936993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000016063889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780788737363e-1 5.182185234157e-1 4.463028957058e-1 7.610283186916e-1 4.461963584492e-1 5.016666448014e-1 1.755567736742e-1 5.064263913366e-1 4.726094921837e-2 3.334666130527e-2 2.260682239807e-3 3.604607305709e-2 4.762691825789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993237043423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802467998898e-1 5.187522348029e-1 4.473672826734e-1 7.461699133596e-1 4.475825133486e-1 4.995576700783e-1 1.833188160801e-1 5.058457086065e-1 4.707703253877e-2 3.287518538114e-2 4.083239136720e-3 3.294591169905e-2 4.741473582833e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014444592712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985697246099e-1 5.057860788707e-1 4.962795957074e-1 7.344570160399e-1 4.473191770458e-1 4.499742175699e-1 2.052264972864e-1 5.154353812447e-1 4.488746738709e-2 2.421558722272e-2 1.006778947740e-2 3.516562283342e-2 4.706043741724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994324643351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.769249256477e-1 5.186579300372e-1 4.502131485065e-1 7.422991773974e-1 4.424750773116e-1 5.032389635149e-1 1.919087660368e-1 5.017794817489e-1 4.834714979862e-2 3.506109807689e-2 4.799906176013e-3 3.276600045730e-2 4.585301864096e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991783404706e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760641479621e-1 5.216197060211e-1 4.411003919629e-1 7.497989044129e-1 4.430340343262e-1 5.051047334553e-1 1.783368981229e-1 5.116291275188e-1 4.765561126084e-2 3.279739912847e-2 2.680978473567e-3 3.383848929270e-2 4.812298276807e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998356483700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.749815300799e-1 5.205249917746e-1 4.499870840540e-1 7.504782657800e-1 4.388055257623e-1 5.000333319129e-1 1.804323437459e-1 5.138630926075e-1 4.731971803821e-2 3.237378007851e-2 2.774600007194e-3 3.868223872331e-2 4.809998113618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024470728554e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061882425975e-1 5.003243882289e-1 4.857241017510e-1 7.659968642626e-1 4.521864584403e-1 4.588029684836e-1 1.853136906293e-1 5.079016080900e-1 4.542393531591e-2 2.539498579262e-2 8.262702164550e-3 3.561398696339e-2 4.733679583485e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995853760549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.785033364755e-1 5.184657355505e-1 4.494044089621e-1 7.583035189086e-1 4.457300536178e-1 4.996471793212e-1 1.787626864902e-1 5.037721835147e-1 4.681382805684e-2 3.394748617567e-2 2.497819517935e-3 3.256274750416e-2 4.744277645409e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996218047552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833251676574e-1 5.163089212358e-1 4.493763304625e-1 7.606670832936e-1 4.500668767564e-1 5.003692580435e-1 1.755316382667e-1 4.984730261232e-1 4.765741742313e-2 3.350927961780e-2 3.135272316543e-3 3.137266222064e-2 4.642511413471e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002960138379e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841591863711e-1 5.150647808286e-1 4.557123970457e-1 7.517022245563e-1 4.474270237726e-1 4.976553213098e-1 1.798747703056e-1 5.030620365540e-1 4.821606374221e-2 3.284461864823e-2 3.817900589798e-3 3.697726668617e-2 4.644654796908e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022153712951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038999092052e-1 5.030406950868e-1 4.951413941422e-1 7.514782432843e-1 4.540444806884e-1 4.512350919684e-1 1.945569040040e-1 5.084683751189e-1 4.472961196738e-2 2.389939191134e-2 9.204886724064e-3 3.533722745550e-2 4.711750139439e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995147621140e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812758447991e-1 5.167154321743e-1 4.514225263650e-1 7.526793565454e-1 4.452182322977e-1 5.025530647129e-1 1.811015186219e-1 4.995357099664e-1 4.821293282594e-2 3.475936466363e-2 3.590946251574e-3 3.195142016089e-2 4.613127175575e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996179562464e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837363912458e-1 5.166109236086e-1 4.507600867916e-1 7.645667370760e-1 4.538554286039e-1 4.969267753042e-1 1.697014731316e-1 4.986963277366e-1 4.672869867158e-2 3.271663713292e-2 2.227476975404e-3 3.230674805310e-2 4.734585813271e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992491413728e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789353983245e-1 5.187937045494e-1 4.504367914922e-1 7.515765832997e-1 4.484194379214e-1 4.956629773972e-1 1.813137020131e-1 5.032808821893e-1 4.736638454602e-2 3.222289764238e-2 3.994496330745e-3 3.382592046995e-2 4.666223755170e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996031808065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803427653088e-1 5.167446808225e-1 4.657981843544e-1 7.459348969905e-1 4.462406549576e-1 4.862558248077e-1 1.917934815825e-1 4.966176469873e-1 4.778599238790e-2 3.385790300287e-2 6.128098228600e-3 3.330576570075e-2 4.522591293384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011601349136e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.937935258237e-1 5.088393223416e-1 4.798964953904e-1 7.499834084591e-1 4.496548935697e-1 4.618428749662e-1 1.934455042887e-1 5.134440544872e-1 4.498963319570e-2 2.555414947526e-2 8.080984951796e-3 3.428192614089e-2 4.779457604585e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995848393192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.806658902354e-1 5.173961543277e-1 4.460218620607e-1 7.492530110070e-1 4.527445948125e-1 5.054494477963e-1 1.820663274679e-1 4.972086371282e-1 4.773851143351e-2 3.432061966242e-2 3.958283498547e-3 3.305836343340e-2 4.596669032842e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997579312079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809288944319e-1 5.174197918367e-1 4.476004692286e-1 7.680821332416e-1 4.502472616232e-1 5.035427260148e-1 1.697688852548e-1 4.977401907768e-1 4.842428632767e-2 3.372655870239e-2 1.950591437475e-3 3.186747929966e-2 4.628004390383e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001493386839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761558196725e-1 5.197665573045e-1 4.538312871364e-1 7.567822949887e-1 4.487815757669e-1 4.924024249268e-1 1.822550899411e-1 5.041383691976e-1 4.617921568400e-2 3.560232972222e-2 3.485932040082e-3 3.415651725254e-2 4.795597320530e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003621828435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849647626270e-1 5.144110114027e-1 4.539179089698e-1 7.567658142461e-1 4.547715201716e-1 4.912454144337e-1 1.796112161073e-1 5.013293533993e-1 4.612878994078e-2 3.264478375696e-2 4.016168732350e-3 3.635830871991e-2 4.745677592789e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994710385697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774237437228e-1 5.187892934549e-1 4.449904993136e-1 7.503857774534e-1 4.388086262856e-1 5.070810767613e-1 1.819447106448e-1 5.077581826445e-1 4.827141160366e-2 3.405975105943e-2 2.996584664731e-3 3.556046918980e-2 4.664025889854e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017291638180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.967394472273e-1 5.078535493013e-1 4.395595119993e-1 7.624243487264e-1 4.706542932394e-1 5.124579974005e-1 1.840179113656e-1 4.812570410506e-1 4.838700687052e-2 3.415937123355e-2 5.293588889859e-3 2.716450157817e-2 4.732306929705e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984735669847e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.890119874412e-1 5.874907187716e-1 3.882542792420e-1 5.831492493173e-1 3.880136091774e-1 5.493828036170e-1 2.944112441891e-1 5.218475994680e-1 5.187328969413e-2 5.943487222837e-2 6.122742769134e-2 5.709158677198e-2 5.354700223718e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018575298742e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.941410849591e-1 5.086905444656e-1 4.893233701894e-1 7.443445353568e-1 4.494627885474e-1 4.570838704575e-1 1.992776351765e-1 5.119128455896e-1 4.507971203761e-2 2.411098793317e-2 8.885860210964e-3 3.876309772032e-2 4.749896609790e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014006652700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.902374456003e-1 5.131667534659e-1 4.703903575733e-1 7.676336636855e-1 4.358542918299e-1 4.751453391899e-1 1.711356327149e-1 5.251429593729e-1 4.701224971107e-2 2.609064474389e-2 3.882440294660e-3 3.871532369901e-2 4.959955081876e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.978009897330e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944387566337e-1 5.865068412806e-1 3.774123831724e-1 5.808314554182e-1 3.948842438733e-1 5.502499632684e-1 2.914183157900e-1 5.222011332797e-1 5.013848509547e-2 6.121733082381e-2 6.353289270820e-2 5.161456966487e-2 5.356352632102e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016068354347e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.956861692294e-1 5.078181510409e-1 4.460507366788e-1 7.571197272591e-1 4.788978662318e-1 5.057128794562e-1 1.901282096776e-1 4.742469656904e-1 4.676078997617e-2 3.376596156154e-2 6.816029081527e-3 2.618447951725e-2 4.688038894587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012087050091e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930167505060e-1 5.089410994202e-1 4.624901064571e-1 7.592911257483e-1 4.608602423872e-1 4.959678336980e-1 1.881401844333e-1 4.822496672115e-1 4.820347824742e-2 3.102265511189e-2 7.775646348406e-3 2.860790479371e-2 4.552035572763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995346768205e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782946908491e-1 5.189043960759e-1 4.405046664649e-1 7.521240566451e-1 4.533879563412e-1 5.034642841710e-1 1.777523447574e-1 5.057168725304e-1 4.599585530304e-2 3.311971437775e-2 2.881348792792e-3 3.409896329591e-2 4.910161860077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995283942257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801717585930e-1 5.174120290047e-1 4.410759260281e-1 7.526648653942e-1 4.603748781118e-1 5.025973620216e-1 1.800063486421e-1 4.977067756684e-1 4.550339008756e-2 3.337109501653e-2 4.093278594513e-3 3.215370081923e-2 4.815253427529e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015020043700e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005949502611e-1 5.069219590644e-1 4.616549542912e-1 7.502991839389e-1 4.635883835818e-1 5.084357320141e-1 1.858094485482e-1 4.753367145160e-1 4.967577714928e-2 3.522741864995e-2 5.879616694836e-3 2.695700050835e-2 4.463890448194e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.039077295663e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.126724366166e-1 5.029866645628e-1 4.800155558584e-1 7.600358355433e-1 4.980806850427e-1 4.877069274846e-1 1.872499874223e-1 4.500347351529e-1 4.812032570407e-2 2.893465629538e-2 1.301028609175e-2 2.456378664769e-2 4.566541324018e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974214000548e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.969913107187e-1 5.872724092436e-1 4.191776781854e-1 5.490176228450e-1 3.966418108582e-1 5.054356484455e-1 2.897218588255e-1 5.543609354332e-1 4.980873943271e-2 4.292123104604e-2 7.134206404606e-2 6.391178537941e-2 4.761090608861e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996375181935e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.977859316811e-1 5.827363939956e-1 3.775406645506e-1 6.082223289204e-1 4.064664070850e-1 5.104328114354e-1 2.881773877184e-1 5.399765609712e-1 6.090367652356e-2 6.600899545286e-2 5.051388384517e-2 5.770310366572e-2 4.990703608961e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023823750063e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018792094990e-1 5.054876853978e-1 4.610576617559e-1 7.622803257964e-1 4.541260114324e-1 5.055333334338e-1 1.767907934004e-1 4.920498600487e-1 4.936936924862e-2 3.453887168706e-2 3.179733471913e-3 3.004694415875e-2 4.748395073224e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990779578986e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.018308104743e-1 5.799407904477e-1 4.113178180986e-1 5.923851539387e-1 3.768668798527e-1 5.303579543402e-1 2.973543541265e-1 5.223260649897e-1 5.238198049385e-2 5.436017509080e-2 5.858025453453e-2 5.988579076467e-2 5.319155183388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981553846599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.914206999455e-1 5.863273938324e-1 3.822904463573e-1 5.573035614970e-1 4.260721833479e-1 5.420422735970e-1 3.060303970831e-1 5.051771970640e-1 4.669142410046e-2 6.503695535524e-2 6.783557833644e-2 5.115775268348e-2 5.416798339928e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019678492779e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012908738717e-1 5.048010821404e-1 4.619140281975e-1 7.701452764155e-1 4.542062010769e-1 4.796841841292e-1 1.764282898674e-1 5.087297959323e-1 4.634729905481e-2 2.716465268669e-2 4.653001400535e-3 3.522652009014e-2 4.908728791591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995097100006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.795707124836e-1 5.168781209275e-1 4.569660472162e-1 7.547300624275e-1 4.413468433391e-1 4.950523527957e-1 1.797022863139e-1 5.062285211298e-1 4.752646679903e-2 3.075574159505e-2 3.395672454234e-3 3.641315006062e-2 4.653112246354e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976947257454e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891310036474e-1 5.897136205350e-1 3.943529453602e-1 5.510587385281e-1 4.192962160468e-1 5.438383888340e-1 2.961243276058e-1 5.158333257884e-1 4.688035410041e-2 5.925244224930e-2 6.987786486946e-2 4.972150329839e-2 5.186652659062e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997211451004e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.019585115947e-1 5.794280113156e-1 3.940164703236e-1 6.058425728292e-1 3.952151169418e-1 5.351473541809e-1 2.898627031293e-1 5.138261736048e-1 5.203309036449e-2 5.956940064513e-2 5.479181783458e-2 5.890087652890e-2 5.661935171053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018894864650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.025233681983e-1 5.032990217632e-1 4.874385608117e-1 7.605867228239e-1 4.515401153295e-1 4.553675880708e-1 1.856506457991e-1 5.120871938858e-1 4.541973927674e-2 2.542891501482e-2 6.605054173161e-3 3.503910280195e-2 4.790883670141e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995439073088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.849904659130e-1 5.155956916498e-1 4.522531099518e-1 7.531143978744e-1 4.492933787657e-1 4.951235546437e-1 1.786210444112e-1 5.037721907723e-1 4.665356114802e-2 3.176156503821e-2 3.651137118079e-3 3.358179524971e-2 4.702718055234e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975712792977e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.869027671658e-1 5.908345439065e-1 4.064422664208e-1 5.571676250057e-1 3.925502610083e-1 5.371798778669e-1 2.997589038403e-1 5.261673233858e-1 4.837071041371e-2 5.713168644436e-2 6.854572512744e-2 5.382860484921e-2 5.083249754268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027208949447e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.027301855433e-1 5.075846148937e-1 4.309308514022e-1 7.746403029481e-1 5.057083851830e-1 5.217998417322e-1 1.718980832847e-1 4.519721305893e-1 4.905835589336e-2 3.237068344845e-2 8.846181941354e-3 2.315307354043e-2 4.651625904640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995570225500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.782939544695e-1 5.177484626039e-1 4.554354792145e-1 7.469218418208e-1 4.402387668262e-1 5.067252325214e-1 1.848668040123e-1 4.988142141540e-1 4.984331828462e-2 3.615011813695e-2 2.918755469602e-3 3.232353069161e-2 4.528974729445e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989995480978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.775710616412e-1 5.189525960114e-1 4.477413862478e-1 7.524732362712e-1 4.428886459471e-1 5.039286180895e-1 1.773801918149e-1 5.057620362136e-1 4.758347220476e-2 3.304923986195e-2 2.917439956453e-3 3.323528077044e-2 4.651227594813e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035581787731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.191409919601e-1 4.963946095971e-1 4.787503602349e-1 7.465852195255e-1 4.858199729731e-1 4.831859197174e-1 2.039834938379e-1 4.624703728424e-1 4.763108739795e-2 2.586991822603e-2 1.382272663469e-2 2.749532037669e-2 4.443179440668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985864320541e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.844730333897e-1 5.874315452412e-1 3.877792314638e-1 5.885691044798e-1 3.972630061001e-1 5.370655675609e-1 3.021026587013e-1 5.127332538357e-1 5.058597026663e-2 6.318451551658e-2 5.798885831679e-2 5.882235779108e-2 5.786521787702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021495853932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.041417401350e-1 5.036301752424e-1 4.709779923992e-1 7.634879886123e-1 4.585905222959e-1 4.708003892954e-1 1.817932937753e-1 5.060571464290e-1 4.592325357733e-2 2.690177916894e-2 5.259698984232e-3 3.514588227080e-2 4.878599174581e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017271279589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990384197042e-1 5.053222852586e-1 4.672227525970e-1 7.555382530645e-1 4.467739181127e-1 4.926926319964e-1 1.919281281941e-1 4.967580672924e-1 4.794121529655e-2 3.066231164360e-2 6.132999425420e-3 3.133486565593e-2 4.592543134760e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011108934359e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919009562769e-1 5.096401846156e-1 4.602888151270e-1 7.504485979298e-1 4.507798840248e-1 4.942081357615e-1 1.975941400547e-1 4.927886359881e-1 4.783697277350e-2 3.074958293380e-2 7.843985891952e-3 3.102444461278e-2 4.600459836867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991816935621e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990338888784e-1 5.795149141694e-1 4.069412661915e-1 5.794177115070e-1 3.985270062328e-1 4.738535158558e-1 3.026513695566e-1 5.646720180153e-1 5.275812704701e-2 4.804502701290e-2 6.855227632811e-2 6.672099273201e-2 5.112882209428e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995147552692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.053423426155e-1 5.768353649645e-1 3.940986727428e-1 6.056397140710e-1 4.070205133225e-1 4.752393222826e-1 2.934318927830e-1 5.529260170751e-1 5.640280750206e-2 5.518627675516e-2 5.937432109915e-2 6.253825600503e-2 5.111205147348e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008687972425e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.925996135834e-1 5.093712089771e-1 4.582018809890e-1 7.510091594470e-1 4.483834623247e-1 4.985371182292e-1 1.950627253645e-1 4.915238265756e-1 4.838524585100e-2 3.276117519636e-2 6.363679375518e-3 3.079829560858e-2 4.569058090283e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014451915180e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.887852653810e-1 5.132713004762e-1 4.701965845490e-1 7.543796578407e-1 4.455308917619e-1 4.760567408403e-1 1.851186112789e-1 5.190273397899e-1 4.586943014358e-2 2.584950253421e-2 5.712778543157e-3 3.575397015494e-2 4.889984188632e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998448791852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762795579956e-1 5.201121982964e-1 4.325277246467e-1 7.552334850370e-1 4.491663516724e-1 5.110944525894e-1 1.802074310006e-1 5.062027236235e-1 4.715178400211e-2 3.398783915417e-2 2.989021130795e-3 3.490961936051e-2 4.858660334297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994752179206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766240748455e-1 5.198920801810e-1 4.474134962036e-1 7.515254251234e-1 4.436015815314e-1 4.991279673376e-1 1.816217248286e-1 5.079748163010e-1 4.649898770799e-2 3.366969650982e-2 3.725353317557e-3 3.459240884442e-2 4.848456647441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017983533828e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973279298579e-1 5.068020542401e-1 4.674495670429e-1 7.622343770693e-1 4.474898711175e-1 4.783013529440e-1 1.829223465079e-1 5.138726697468e-1 4.608139925383e-2 2.646440671587e-2 5.571908035796e-3 3.487896436303e-2 4.858668693269e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994326207720e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776991015839e-1 5.196195448984e-1 4.469379238535e-1 7.537047147169e-1 4.441271485380e-1 5.063304967839e-1 1.771906138181e-1 5.039732713179e-1 4.815554137642e-2 3.398491132638e-2 2.406893855511e-3 3.337825159428e-2 4.681779405671e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993107545020e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760876045700e-1 5.197537669738e-1 4.456797303410e-1 7.513369193171e-1 4.390634879540e-1 5.035894899669e-1 1.801117987552e-1 5.124753566202e-1 4.752016113783e-2 3.334784435180e-2 2.741719201415e-3 3.389465380920e-2 4.750501202197e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998143311065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788351448698e-1 5.177634521598e-1 4.493147963097e-1 7.616933275637e-1 4.456897098488e-1 5.006138758257e-1 1.751641923593e-1 5.045956018648e-1 4.691517270223e-2 3.308518236773e-2 2.363458103267e-3 3.471247110859e-2 4.739692598165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997313568192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813690265748e-1 5.170399186882e-1 4.455459193595e-1 7.618234118587e-1 4.430119300985e-1 5.059901209368e-1 1.712935315535e-1 5.078163288488e-1 4.678175108310e-2 3.271670271344e-2 1.738488282430e-3 3.428243820875e-2 4.790399998587e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020145971789e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.999481019408e-1 5.052846122607e-1 4.670985990897e-1 7.585875924906e-1 4.623494576090e-1 5.012738007997e-1 1.835436656710e-1 4.782478554119e-1 4.953896290385e-2 3.512185620603e-2 5.984837103293e-3 2.803091001911e-2 4.513572028372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993527327973e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771700191199e-1 5.184293972087e-1 4.364948350442e-1 7.515163489090e-1 4.575606386937e-1 5.116293239803e-1 1.822017010808e-1 4.941402016360e-1 4.699043677834e-2 3.592330125712e-2 3.479160183057e-3 3.084310743051e-2 4.714885665103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017802735082e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.988318203165e-1 5.059421266639e-1 4.526106481147e-1 7.505152838902e-1 4.840194519890e-1 5.075063643939e-1 1.914881389952e-1 4.657240892887e-1 4.759970522990e-2 3.317566413605e-2 7.258504281708e-3 2.734712422004e-2 4.578381356201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995547728941e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.007043934055e-1 5.808578289660e-1 3.858616621595e-1 6.078703758970e-1 3.947976242683e-1 5.114100590883e-1 2.924898986689e-1 5.400227181004e-1 6.074051376537e-2 6.547108085063e-2 5.193829645809e-2 5.307438849578e-2 5.030888881763e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014832283698e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950980992671e-1 5.098410530440e-1 4.612771873006e-1 7.535522661913e-1 4.610132836040e-1 5.026741207392e-1 1.842623044276e-1 4.850781785395e-1 4.802437881185e-2 3.376002916630e-2 5.924636588009e-3 2.760268696709e-2 4.672405905132e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985244579506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.927555657058e-1 5.841924187811e-1 4.049945752022e-1 5.806701775734e-1 3.968204741722e-1 5.050557610894e-1 2.909287162414e-1 5.491952100743e-1 5.493919913868e-2 5.478583779985e-2 6.173845806331e-2 6.188676197323e-2 4.728142369125e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993966307184e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.047289863708e-1 5.791250990676e-1 4.122883759535e-1 5.918732336241e-1 3.917605821562e-1 5.050563746309e-1 2.889602408583e-1 5.422514339681e-1 5.530619330838e-2 5.618304341194e-2 6.101322517579e-2 5.771608141184e-2 4.770343724674e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018400738363e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.010171634091e-1 5.039521595057e-1 4.603640892839e-1 7.537746021107e-1 4.838930971057e-1 4.983269676387e-1 1.913499127203e-1 4.653832403564e-1 4.711580907668e-2 3.132369925349e-2 8.094947233434e-3 2.816922813035e-2 4.563582253822e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993205820182e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.826094045940e-1 5.166264283455e-1 4.491435500622e-1 7.568347106380e-1 4.432101306539e-1 5.020548382418e-1 1.744362847604e-1 5.075820593864e-1 4.723066117528e-2 3.133105083778e-2 2.635595256593e-3 3.235818005443e-2 4.715292617610e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993869541873e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796956575276e-1 5.176217476558e-1 4.380915292734e-1 7.533563821345e-1 4.513006484328e-1 5.061096886092e-1 1.801083710808e-1 5.040523418136e-1 4.599202710429e-2 3.282180677441e-2 3.057923362664e-3 3.310514586105e-2 4.855627224336e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994924251192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808149255431e-1 5.181008085504e-1 4.414113485742e-1 7.534083442302e-1 4.537101949102e-1 5.033005965904e-1 1.768359460237e-1 5.034845306191e-1 4.584056916982e-2 3.307063966475e-2 2.940121351413e-3 3.312209126764e-2 4.888413469712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994470415647e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796577249165e-1 5.177688464673e-1 4.488048718824e-1 7.552961947067e-1 4.442695865480e-1 5.057973903367e-1 1.765608621620e-1 5.020841221191e-1 4.813073966362e-2 3.365693696329e-2 2.646236343053e-3 3.329818732366e-2 4.649871621466e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994149128518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.840779876541e-1 5.156612693127e-1 4.496816429620e-1 7.607895585736e-1 4.455246090278e-1 4.980119534892e-1 1.724162178742e-1 5.068816023535e-1 4.653661528234e-2 3.196309773738e-2 2.355067825923e-3 3.260780691616e-2 4.764169950873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995623975194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822605046877e-1 5.167115919331e-1 4.448997075095e-1 7.601260722193e-1 4.492485631450e-1 5.066845098185e-1 1.721372918346e-1 5.026849130413e-1 4.745892331022e-2 3.225514687884e-2 1.884024957279e-3 3.210578011433e-2 4.716694574477e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994715952414e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809866266215e-1 5.166966229704e-1 4.482391494620e-1 7.578812622745e-1 4.464457619246e-1 5.030856656727e-1 1.761578183285e-1 5.018886857488e-1 4.769090182055e-2 3.295757772393e-2 2.309273229750e-3 3.367032710660e-2 4.670627953010e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018510072207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985210732898e-1 5.076735754665e-1 4.749797544891e-1 7.604826358232e-1 4.497346664575e-1 4.699011787847e-1 1.804463761498e-1 5.148024907098e-1 4.560751698362e-2 2.563511473678e-2 4.898847914019e-3 3.659067228860e-2 4.923616911317e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997191629599e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781485487697e-1 5.186405065330e-1 4.457459588154e-1 7.544521977206e-1 4.487705675069e-1 5.060476564095e-1 1.784657283954e-1 5.024276131509e-1 4.808375962279e-2 3.346447436020e-2 2.673532441077e-3 3.374729029101e-2 4.652379558288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995897637260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814733556518e-1 5.167020679736e-1 4.493973933802e-1 7.593747642174e-1 4.439779300605e-1 5.029496257231e-1 1.749177512578e-1 5.032278257783e-1 4.804317874426e-2 3.385609732147e-2 2.331843083141e-3 3.302403402357e-2 4.662177004508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019690699179e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984527765568e-1 5.073487891670e-1 4.481032132489e-1 7.629774978267e-1 4.812645181381e-1 5.042908548234e-1 1.804275342529e-1 4.752428816210e-1 4.765080024070e-2 3.373648702450e-2 5.258289611557e-3 2.780528608610e-2 4.713177058107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992918439079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983736105189e-1 5.837545879705e-1 3.923147989237e-1 5.852322837146e-1 4.078480090125e-1 5.391336710803e-1 2.909229031364e-1 5.122092218777e-1 4.927069850561e-2 6.202077937485e-2 6.116655300765e-2 5.653895835861e-2 5.413236359725e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997225680776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765005468981e-1 5.188559443891e-1 4.496320480296e-1 7.577777137167e-1 4.430046839497e-1 4.997482240177e-1 1.800222573798e-1 5.056437208355e-1 4.751592617606e-2 3.384247454436e-2 2.442288626322e-3 3.515964033453e-2 4.708021187823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008044467607e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.890114433177e-1 5.133385055071e-1 4.659988687387e-1 7.587523415644e-1 4.414605459664e-1 4.750127538540e-1 1.803866338094e-1 5.224723192421e-1 4.603269214244e-2 2.595829987695e-2 5.072005617184e-3 3.520485108237e-2 4.934320688823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974580014507e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928628155734e-1 5.880440388740e-1 3.907353329918e-1 5.831390635121e-1 3.860381729522e-1 5.486054895692e-1 2.804350447983e-1 5.265884716081e-1 5.037636996652e-2 5.738755503305e-2 6.066880342102e-2 5.739378952297e-2 5.230506668438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036225725061e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.148764411382e-1 4.984832615451e-1 4.720451640660e-1 7.737028461895e-1 4.721033793686e-1 4.729847635851e-1 1.771632399209e-1 4.948217935042e-1 4.634625642628e-2 2.711727884155e-2 8.405324804210e-3 2.949843729653e-2 4.867753837476e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020734923872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.948938709716e-1 5.091325961043e-1 4.468828924343e-1 7.697949604605e-1 4.666538823158e-1 5.020082088525e-1 1.738069570692e-1 4.918462717392e-1 4.741773639223e-2 3.634003319200e-2 4.352006472768e-3 2.965071526720e-2 4.795479260085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005898514050e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828626191096e-1 5.138821122971e-1 4.440375085852e-1 7.739837734741e-1 4.526751266237e-1 5.003304434001e-1 1.715935253171e-1 5.006164540997e-1 4.658500430716e-2 3.436442393935e-2 1.565920530892e-3 3.568307349947e-2 4.771852886634e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000265848959e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789729813084e-1 5.167230024749e-1 4.476206895917e-1 7.536522211858e-1 4.540249919600e-1 4.989048727234e-1 1.820476362585e-1 5.002926888164e-1 4.665636487214e-2 3.516949260537e-2 2.695215933751e-3 3.593069181751e-2 4.757499941119e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992994670313e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.779172121268e-1 5.193466765504e-1 4.464658345872e-1 7.520841940932e-1 4.437986442873e-1 5.082575470273e-1 1.787588594715e-1 5.007900811492e-1 4.906213623353e-2 3.380764552440e-2 2.403893431054e-3 3.416780680162e-2 4.613413902922e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985359391338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.900155684845e-1 5.867492821198e-1 3.866146266408e-1 5.843564075503e-1 3.967612957287e-1 5.468609256349e-1 2.917993513657e-1 5.194181045227e-1 4.989917129815e-2 6.196696305478e-2 6.177689498201e-2 5.490117875239e-2 5.423962120297e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.980679554255e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.946784364986e-1 5.852292773015e-1 3.938227769973e-1 5.855620487723e-1 3.891250760586e-1 5.436896475937e-1 2.878801142989e-1 5.211172241870e-1 5.072267290976e-2 5.795565306046e-2 6.159672868644e-2 5.698442752589e-2 5.231547036441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013600361790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.939406509975e-1 5.103054164806e-1 4.740460208574e-1 7.585153372563e-1 4.461999387437e-1 4.678950357780e-1 1.829333942430e-1 5.187699031363e-1 4.588491988644e-2 2.545211707170e-2 5.706722631336e-3 3.515587711186e-2 4.879502759619e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996871563578e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803292434763e-1 5.173393219832e-1 4.479768426440e-1 7.561694381351e-1 4.477611813622e-1 5.031015148144e-1 1.775331060266e-1 5.029016884812e-1 4.776330650134e-2 3.309690037799e-2 2.452337667727e-3 3.372088481862e-2 4.672579728912e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997274762034e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790612589245e-1 5.187975307964e-1 4.412719467360e-1 7.565481943944e-1 4.445380732859e-1 5.081610990365e-1 1.762343904185e-1 5.087172107549e-1 4.720318067617e-2 3.296988226240e-2 2.022063278678e-3 3.336205633356e-2 4.838787513602e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011612361294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919771852180e-1 5.106659549444e-1 4.424450997622e-1 7.538760488763e-1 4.755615397491e-1 5.112305946263e-1 1.848646104063e-1 4.799429225544e-1 4.765237643686e-2 3.332341508399e-2 5.770841472768e-3 2.744202937418e-2 4.685974278914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994722046252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796094098367e-1 5.180398713657e-1 4.494858106727e-1 7.550561262058e-1 4.402459437765e-1 5.069754971044e-1 1.762845094380e-1 5.046360560722e-1 4.845432876035e-2 3.353411112013e-2 2.499085578475e-3 3.338397326675e-2 4.651732305486e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994443059978e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836156174185e-1 5.169165319525e-1 4.418460582566e-1 7.513252930398e-1 4.570133150265e-1 5.013420280402e-1 1.790329285131e-1 5.002143614015e-1 4.544222015860e-2 3.288530706424e-2 3.553583710648e-3 3.263270666432e-2 4.862310873195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975527597373e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.938802100263e-1 5.873777324503e-1 4.293622638059e-1 5.496683342942e-1 3.847146318547e-1 4.978867241097e-1 2.944772636138e-1 5.611361048934e-1 5.014924290467e-2 4.366822739402e-2 7.199983463106e-2 6.438515283705e-2 4.682187455784e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017894983522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.908711402481e-1 5.135379212963e-1 4.666922168269e-1 7.577292191904e-1 4.697308057547e-1 4.958317432173e-1 1.822893299047e-1 4.796738630647e-1 4.750476016118e-2 3.226090527321e-2 7.025382052421e-3 2.777228238585e-2 4.697541414598e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998371907747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776938275493e-1 5.194177441054e-1 4.469696664954e-1 7.578511804004e-1 4.451494140957e-1 5.041742612803e-1 1.766751782950e-1 5.063247347285e-1 4.770347513718e-2 3.394136390995e-2 2.425177183116e-3 3.257473448233e-2 4.747115008441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002115186724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.827564034394e-1 5.148383083242e-1 4.563835050493e-1 7.600172137609e-1 4.432212722326e-1 4.967269761850e-1 1.815162890479e-1 5.024608261092e-1 4.747553062877e-2 3.360335935020e-2 3.751733631264e-3 3.322668568215e-2 4.613708328351e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995386105937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787954197926e-1 5.177042249920e-1 4.439618583629e-1 7.542209878995e-1 4.541689784978e-1 5.040128619495e-1 1.802738935377e-1 4.969929797032e-1 4.718536124574e-2 3.498832643444e-2 3.242237442591e-3 3.290475591530e-2 4.693422016391e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020343287292e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962048394169e-1 5.071852191342e-1 4.635385682085e-1 7.727270313868e-1 4.511073713567e-1 5.024882976404e-1 1.755383714880e-1 4.883804263385e-1 4.968964372975e-2 3.351148928426e-2 5.153654492927e-3 2.899238996113e-2 4.582598485375e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002193265233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836446792902e-1 5.156567314240e-1 4.536417561251e-1 7.641481055283e-1 4.419988643564e-1 5.058564306770e-1 1.709390207925e-1 5.005619702897e-1 4.948185052201e-2 3.661090420501e-2 1.696163096413e-3 3.251016486462e-2 4.544662406149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997300094808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770921542536e-1 5.189056448583e-1 4.509484656313e-1 7.550869348460e-1 4.482515166044e-1 4.969831590418e-1 1.787160464461e-1 5.061149461779e-1 4.649688583207e-2 3.460317958716e-2 3.287039643860e-3 3.309319668413e-2 4.772092520121e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016485893142e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934614538808e-1 5.098184423761e-1 4.460033646239e-1 7.596527368287e-1 4.784760256636e-1 5.080576124919e-1 1.819280334429e-1 4.775996921756e-1 4.780735692215e-2 3.390594330898e-2 5.626883053276e-3 2.703065124455e-2 4.711769712959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999353246135e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.815712316934e-1 5.169340796189e-1 4.453479338300e-1 7.641196930029e-1 4.507562124143e-1 5.012366873039e-1 1.730509442552e-1 5.028134104039e-1 4.674826436433e-2 3.347545396792e-2 1.803143241528e-3 3.346771203039e-2 4.802848000856e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997846526718e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836250400099e-1 5.149876523131e-1 4.436578713738e-1 7.646572690911e-1 4.524159266708e-1 5.020913657798e-1 1.725695052574e-1 5.017185381041e-1 4.660124438015e-2 3.289329737061e-2 2.312006163382e-3 3.295914800241e-2 4.735766220160e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997756923883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809230531259e-1 5.168674125045e-1 4.471678574990e-1 7.537880066177e-1 4.431904720998e-1 5.030009021049e-1 1.807106110556e-1 5.083253138762e-1 4.740102068202e-2 3.155613543750e-2 3.103231426714e-3 3.457864989544e-2 4.714425755770e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988473789446e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.940201650775e-1 5.851784583994e-1 3.949846383417e-1 5.938624476726e-1 3.861142861204e-1 5.416429913421e-1 2.877679538676e-1 5.221823039159e-1 5.120905542255e-2 5.958840622132e-2 5.826438163423e-2 5.945718238836e-2 5.420151904213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975269134196e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.947864963687e-1 5.860487558639e-1 3.806485666249e-1 5.813885847510e-1 3.989512815301e-1 5.509501319767e-1 2.832521813631e-1 5.223639426491e-1 4.871326069004e-2 6.052656194647e-2 6.352145807853e-2 5.148067048554e-2 5.263724186809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013875626233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917160871343e-1 5.105775592797e-1 4.622876721951e-1 7.673372844541e-1 4.485634944893e-1 4.796035790546e-1 1.760917195622e-1 5.168449436081e-1 4.631971367131e-2 2.635414811867e-2 4.191901104087e-3 3.449991484164e-2 4.948760871973e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996441553734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766102624417e-1 5.191138851295e-1 4.514061784477e-1 7.514351736673e-1 4.418263597121e-1 4.990377737706e-1 1.814103619837e-1 5.087534757519e-1 4.741708347419e-2 3.476382083920e-2 2.973173815986e-3 3.467790233300e-2 4.701610236721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022229018715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.996165172357e-1 5.066006569573e-1 4.657638920339e-1 7.640525702059e-1 4.571037728515e-1 4.766195337874e-1 1.779111682852e-1 5.110165071509e-1 4.611096737894e-2 2.627960817292e-2 4.176848493783e-3 3.708469716316e-2 4.989227899873e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017034172022e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963101244361e-1 5.088260953658e-1 4.440342873312e-1 7.644163185770e-1 4.703157165883e-1 5.097451294855e-1 1.773940080929e-1 4.835556208447e-1 4.877993180174e-2 3.355145024050e-2 3.869221196172e-3 2.912853666100e-2 4.710773140069e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997161256321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.793202871046e-1 5.174069740782e-1 4.500513246136e-1 7.617039135088e-1 4.407716169681e-1 5.042658127945e-1 1.764100869500e-1 5.035554829037e-1 4.839573989534e-2 3.422567021276e-2 2.247072858438e-3 3.279235950168e-2 4.601491493158e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997697656678e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781226036630e-1 5.183507994389e-1 4.421980444385e-1 7.628767334113e-1 4.482394893302e-1 5.039260021979e-1 1.724960296728e-1 5.073742934105e-1 4.690251855221e-2 3.475992084368e-2 1.684606527709e-3 3.267385139371e-2 4.809276379756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982687228417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861079247416e-1 5.875976671088e-1 3.962845794449e-1 5.850050498112e-1 3.857946647921e-1 5.383923961236e-1 2.965135129989e-1 5.225182814871e-1 5.119989928759e-2 6.039813697266e-2 5.992043013301e-2 5.892990158218e-2 5.402478393349e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014243571471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.959285744483e-1 5.083230522865e-1 4.527138108974e-1 7.526469903622e-1 4.684303188545e-1 5.014285543902e-1 1.857378727970e-1 4.862717686412e-1 4.750140425940e-2 3.288288517502e-2 5.585048913891e-3 2.931651776471e-2 4.747677268017e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992712997030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.773815863423e-1 5.194544126833e-1 4.452968568736e-1 7.547729809562e-1 4.450561966164e-1 5.056243941703e-1 1.779181354894e-1 5.042223023803e-1 4.792837153756e-2 3.319480051524e-2 2.570002985901e-3 3.262736997576e-2 4.666558650408e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993416424890e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767535589059e-1 5.189249737073e-1 4.496490013488e-1 7.538133718596e-1 4.365466880739e-1 5.026141537236e-1 1.803787849530e-1 5.113649665455e-1 4.794873231805e-2 3.262889500180e-2 2.691335946587e-3 3.323559211645e-2 4.686637038939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017644049252e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.965438178745e-1 5.077732638668e-1 4.452287916424e-1 7.562888069539e-1 4.780947882584e-1 5.079525666950e-1 1.857178421669e-1 4.784803864953e-1 4.747609375490e-2 3.363371402512e-2 6.350302309046e-3 2.699049257310e-2 4.711318263704e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976291851643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.873365814610e-1 5.883028962453e-1 3.827551628567e-1 5.723758867514e-1 4.017349936314e-1 5.495408855372e-1 2.943319621251e-1 5.201540901046e-1 4.899534967276e-2 6.074554504761e-2 6.510813392536e-2 5.287661949785e-2 5.203374478672e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014610969598e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929429051675e-1 5.106575171741e-1 4.650293248213e-1 7.586367233258e-1 4.477524229648e-1 4.805113861202e-1 1.797279501343e-1 5.173896866318e-1 4.626181856730e-2 2.628049876372e-2 5.109599179899e-3 3.543442892716e-2 4.887670782053e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997143230067e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.794532736221e-1 5.182828130203e-1 4.426066465957e-1 7.556136501913e-1 4.424951882717e-1 5.070927085661e-1 1.796936698523e-1 5.055565134034e-1 4.816005343442e-2 3.310762961273e-2 3.060815352722e-3 3.482577006973e-2 4.719449807468e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994059505150e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790956998121e-1 5.183447924202e-1 4.438896093841e-1 7.589556000752e-1 4.489777812953e-1 5.070817121029e-1 1.731234333705e-1 5.032684481513e-1 4.739522416559e-2 3.231670330938e-2 2.030250821764e-3 3.241119121899e-2 4.716905902230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000178955560e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817455477104e-1 5.166179985032e-1 4.507006779912e-1 7.554435282739e-1 4.480636065093e-1 4.986060909813e-1 1.804924578491e-1 5.049480735221e-1 4.659932044248e-2 3.223957778052e-2 3.368587156210e-3 3.357519908729e-2 4.777828975301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999039817365e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828994459294e-1 5.155738911545e-1 4.544673862558e-1 7.544800760047e-1 4.445723808650e-1 4.944028848292e-1 1.807091634589e-1 5.065552235982e-1 4.710786172359e-2 3.201306973483e-2 4.015002867433e-3 3.519278618708e-2 4.705064475606e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017548659368e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.994253464123e-1 5.057622599033e-1 4.889366565824e-1 7.437884267952e-1 4.507999896111e-1 4.549563739670e-1 1.967419843864e-1 5.158670884851e-1 4.473697258655e-2 2.434965858100e-2 8.413875445102e-3 3.608993755047e-2 4.768008906208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992313127820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797718128273e-1 5.181402757317e-1 4.409541934022e-1 7.510948778158e-1 4.491292810364e-1 5.030473229602e-1 1.785714939311e-1 5.066937337235e-1 4.587045548379e-2 3.265296513196e-2 2.645451385104e-3 3.458272207344e-2 4.915854231723e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995241701413e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811943820811e-1 5.172525682300e-1 4.502284780729e-1 7.599492382090e-1 4.429466794122e-1 5.021634527724e-1 1.729073009685e-1 5.068518850270e-1 4.755722178531e-2 3.173795428419e-2 2.327099007528e-3 3.311579873621e-2 4.700964282664e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997645300722e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839991289621e-1 5.146811418156e-1 4.553019112153e-1 7.549779473139e-1 4.482087834796e-1 4.957244057496e-1 1.810458439554e-1 5.005015497017e-1 4.734117621283e-2 3.122779950990e-2 4.254630185257e-3 3.424398325875e-2 4.613699936238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996905611025e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837823466017e-1 5.155098201980e-1 4.495292253877e-1 7.540249921632e-1 4.486222857487e-1 4.981519092744e-1 1.807959290682e-1 5.046295767638e-1 4.664629621185e-2 3.059516636232e-2 4.297340906073e-3 3.324206316202e-2 4.707865917717e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001854545214e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221674466541e0 3.967263785793e-1 1.183205117077e0 1.138884605507e0 1.872239589325e0 1.372382296140e-1 7.498497385976e-2 -7.080898388737e-2 5.388200841473e-3 1.665421716194e-2 1.245182629900e-2 9.561495034226e-3 3.654429262174e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.992920735701e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215646900670e0 3.998006256527e-1 1.698057335694e0 1.128748464690e0 1.352058438451e0 -1.511198746806e-2 7.510025587605e-2 9.104268958627e-2 4.050803823099e-3 1.119981331385e-2 1.268520132977e-2 1.479496571352e-2 4.847228368990e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985944274868e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206156265872e0 4.059980090022e-1 1.701748250900e0 1.125995862114e0 1.344474444088e0 -1.468081058612e-2 7.522078768471e-2 9.356600817293e-2 3.853679177460e-3 1.137219805345e-2 1.270204200472e-2 1.499200491631e-2 4.545533469149e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.991988753983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205191742137e0 4.059533655480e-1 1.162329592830e0 1.139815378179e0 1.874629703235e0 1.462019134234e-1 7.794622402371e-2 -6.830060359336e-2 5.120102700332e-3 1.736773100102e-2 1.251113001615e-2 9.837342793051e-3 3.385131688725e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995666084916e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.227132561966e0 3.940368985655e-1 1.695351517221e0 1.135161553560e0 1.349470840012e0 -1.479841854970e-2 7.526627629893e-2 8.706771553221e-2 3.923722582290e-3 1.110893972536e-2 1.251669370021e-2 1.472212877507e-2 4.705655526240e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.988227210774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207491059047e0 4.043240715217e-1 1.692031831906e0 1.128870993617e0 1.348561310161e0 -1.136650647610e-2 7.583172684036e-2 9.461856260438e-2 4.152712248383e-3 1.125047692143e-2 1.284381656881e-2 1.482021425518e-2 4.796941559898e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.997312662478e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230580291284e0 3.924254393638e-1 1.171702896843e0 1.145160994561e0 1.866988830984e0 1.387458087170e-1 7.300085145308e-2 -6.802597014868e-2 5.082227089584e-3 1.612307883794e-2 1.266576948745e-2 9.028609144408e-3 3.833834861053e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.995127724362e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.221008341820e0 3.991634489762e-1 1.662342270098e0 1.124800884098e0 1.395691218398e0 -6.590345871048e-3 7.539298056838e-2 7.566296996693e-2 3.736199413614e-3 1.139072191607e-2 1.244999999081e-2 1.532962802991e-2 4.749406956685e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952533277263e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161340399667e0 4.302712802582e-1 1.124823811470e0 1.112836749996e0 1.842210536719e0 1.884537326704e-1 8.723018131397e-2 -4.615357997746e-2 5.359757450122e-3 1.736256384266e-2 1.506642828121e-2 9.547586919250e-3 4.183828652129e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984162371402e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203997282909e0 4.078700553326e-1 1.665431870833e0 1.129814258939e0 1.364384332025e0 -3.844405453809e-3 7.872828633327e-2 8.925613890338e-2 4.070395463369e-3 1.141169389385e-2 1.250740194060e-2 1.549861566809e-2 5.036444615232e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.978895418491e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.201428712439e0 4.094232739278e-1 1.673786325152e0 1.122174551221e0 1.364960552832e0 -5.693678146142e-3 7.719298038967e-2 8.796551653479e-2 3.897331022115e-3 1.141824184616e-2 1.264212100282e-2 1.509352181743e-2 4.605968451738e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982856917736e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203511046185e0 4.072870539967e-1 1.706170294316e0 1.115289183181e0 1.336642301156e0 -1.274800552960e-2 7.797379113106e-2 1.003798991167e-1 4.148943336651e-3 1.122058713766e-2 1.306192482184e-2 1.500113948527e-2 4.918759401138e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.968647125551e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.184987219263e0 4.185625912218e-1 1.669561467280e0 1.119459151438e0 1.346606131781e0 -1.555568829616e-3 7.969261860866e-2 1.026198649388e-1 4.094245445247e-3 1.164484695958e-2 1.312863336637e-2 1.514291660075e-2 4.703007477042e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965876232424e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176707898949e0 4.225230267035e-1 1.674606888413e0 1.115841131832e0 1.338882576205e0 -1.375824311854e-4 8.019068616279e-2 1.081976726618e-1 4.057797044060e-3 1.154648419426e-2 1.360211042559e-2 1.513321458080e-2 4.724327684496e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.001189117445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.231302727821e0 3.920879752124e-1 1.691405299467e0 1.150896371570e0 1.354341957335e0 -1.623225401189e-2 7.042786458779e-2 8.060529244019e-2 3.916080650097e-3 1.098566037840e-2 1.224601819269e-2 1.443337380498e-2 4.772749997071e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976303779488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.195475926241e0 4.113277771873e-1 1.148519386842e0 1.128230230705e0 1.853132518174e0 1.634920798191e-1 8.091786937842e-2 -5.418622936979e-2 5.296652051461e-3 1.696344976920e-2 1.372357179044e-2 9.248003361640e-3 4.162543537470e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982189265697e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205510659925e0 4.060215516736e-1 1.166512732922e0 1.129899602665e0 1.851626572440e0 1.558726122254e-1 7.725695100111e-2 -5.904881114145e-2 5.339537623195e-3 1.654194044769e-2 1.335528152458e-2 9.234487103681e-3 4.066147287161e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.964210023572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.172503118157e0 4.245076102254e-1 1.668139446926e0 1.127848154674e0 1.327706257733e0 3.015871310407e-3 8.056807110298e-2 1.104257854023e-1 4.223004509866e-3 1.162244034005e-2 1.369401147405e-2 1.514033287321e-2 4.815918844004e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.432746418194e-3" y3="-8.501777052898e-3" z3="-8.377925348768e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191471317420e0" y3="6.988162968288e-1" z3="-1.574171938904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155494793105e0" y3="2.147079437783e0" z3="-4.122081849501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.390187078764e-2" y3="2.896419810890e0" z3="-1.655690788080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515714752491e0" y3="1.472085446341e-3" z3="2.713956965283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269791536047e0" y3="6.798614966352e-1" z3="-2.814157976134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276318624710e0" y3="2.198762677886e0" z3="-2.344177992028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515026180479e0" y3="2.875432389463e0" z3="7.786733459315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950825543066e0" y3="2.614889348147e-2" z3="1.008820264696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709521315173e0" y3="7.273720985244e-1" z3="-6.618623906591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688135222148e0" y3="2.150431822586e0" z3="-7.708207544811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913850747293e0" y3="2.900471000075e0" z3="-2.455888560134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377412827137e0" y3="-5.627951095420e-3" z3="-1.577595239066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183225639569e0" y3="6.976845352383e-1" z3="-1.363652657502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220589615979e0" y3="2.151880139375e0" z3="-3.650210087913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403944842686e0" y3="2.880719341118e0" z3="6.234774950595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880149978162e0" y3="-6.744426647913e-3" z3="1.805820600668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652298883237e0" y3="6.889397066121e-1" z3="-1.796776504886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661906567341e0" y3="2.195834690716e0" z3="-5.310236556754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866838153567e0" y3="2.862356525147e0" z3="3.983415130997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698293049e1" y3="3.851027480010e-3" z3="2.571683571003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106808427419e1" y3="7.113174511440e-1" z3="2.611599411932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106820248985e1" y3="2.149563778727e0" z3="3.603940808170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227889467644e1" y3="2.870665337059e0" z3="3.616276674397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471720877572e1" y3="2.471895509529e-2" z3="-8.481513261517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351631586805e1" y3="7.038884342517e-1" z3="8.014403296841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346775659180e1" y3="2.157682170115e0" z3="-1.052684204710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474046813452e1" y3="2.912449543545e0" z3="-1.971575929600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723961720645e1" y3="-2.382646823211e-2" z3="-4.099985499695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593200678930e1" y3="7.445932558540e-1" z3="-4.702512759672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599161149788e1" y3="2.176254578840e0" z3="-2.136627364446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719154119770e1" y3="2.843006638123e0" z3="-1.244237004518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969137777616e1" y3="2.999343107511e-2" z3="-5.512418888596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846443725212e1" y3="7.451319427504e-1" z3="-2.140242846330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842369688555e1" y3="2.122760699570e0" z3="-2.095606063236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965728261536e1" y3="2.888371953896e0" z3="-3.356304569844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599726927616e-2" y3="4.245763896998e0" z3="2.781832285487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232891927184e0" y3="4.957612028692e0" z3="3.326105348967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226094216440e0" y3="6.381622035504e0" z3="5.281404338904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.263058002621e-3" y3="7.092832345318e0" z3="5.632274164993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495484972841e0" y3="4.274280554641e0" z3="3.214897542722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256505968923e0" y3="4.977116656362e0" z3="4.222631253748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245932906537e0" y3="6.374435162889e0" z3="5.188752772668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477394428685e0" y3="7.111683833328e0" z3="3.952193107793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937149169016e0" y3="4.285665597283e0" z3="1.977272817606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719647627312e0" y3="4.977216992100e0" z3="3.703804843061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730229835085e0" y3="6.400289289082e0" z3="3.403934711269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928136327403e0" y3="7.070198371095e0" z3="1.013011118640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388537156344e0" y3="4.242024128461e0" z3="3.034699138256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150583122523e0" y3="4.962537045426e0" z3="2.836463884813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164885954118e0" y3="6.384496353505e0" z3="2.140648250614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390334323182e0" y3="7.052517848902e0" z3="1.172191687831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848127470118e0" y3="4.262599829837e0" z3="5.749444445994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613899710874e0" y3="4.960665122036e0" z3="4.874076109137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610234795448e0" y3="6.366627393324e0" z3="3.509743679112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850866216480e0" y3="7.055804983227e0" z3="2.876010831437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229882872910e1" y3="4.263372640173e0" z3="5.080556317755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107733379996e1" y3="4.975895384243e0" z3="6.297708851445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105940850676e1" y3="6.395469354654e0" z3="4.995798447985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230592496515e1" y3="7.121482038784e0" z3="4.130198972805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475362804044e1" y3="4.310406484778e0" z3="2.085283802724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354524272350e1" y3="4.988607069294e0" z3="4.333282940540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354358535222e1" y3="6.399457925547e0" z3="4.929628342190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477391826764e1" y3="7.099690313710e0" z3="3.979505278227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722028627109e1" y3="4.272412089485e0" z3="4.522980679183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598607898163e1" y3="4.991224415728e0" z3="1.845551586507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597906235522e1" y3="6.389900137800e0" z3="2.756433783501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719143545049e1" y3="7.136571880863e0" z3="-1.431876505769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967936589288e1" y3="4.275164128453e0" z3="1.167086593063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843680246996e1" y3="4.939172881066e0" z3="1.506449361643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848576221725e1" y3="6.390026966729e0" z3="2.549340393621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969049966620e1" y3="7.108333210598e0" z3="4.072283364484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.361900412175e-2" y3="8.493662928928e0" z3="4.190812041122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222741879419e0" y3="9.224482055953e0" z3="4.165064939699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226063557476e0" y3="1.065864039821e1" z3="2.940489613988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.171652037690e-2" y3="1.138018948769e1" z3="7.019253446821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453468118049e0" y3="8.476076949486e0" z3="1.905958116514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197585522033e0" y3="9.168024782113e0" z3="8.369356088458e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212263005878e0" y3="1.064100254759e1" z3="-2.198139528720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489185108974e0" y3="1.135942089334e1" z3="-5.746855698595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899347839105e0" y3="8.449767500551e0" z3="-3.734752353145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629329715353e0" y3="9.199099420642e0" z3="-2.803567612668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685369227250e0" y3="1.065385485155e1" z3="-9.110655511566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915881049079e0" y3="1.133955220631e1" z3="2.313405153581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415641146636e0" y3="8.463558994696e0" z3="-2.583123106008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158602581790e0" y3="9.221800331514e0" z3="-4.446072067917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153568228605e0" y3="1.064775449974e1" z3="-9.310446462475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363156325031e0" y3="1.131997622866e1" z3="6.796561718493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841138045691e0" y3="8.448092728006e0" z3="-1.675800582680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622598235174e0" y3="9.220948445487e0" z3="-5.986878822824e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613909854927e0" y3="1.059445402917e1" z3="3.922842305985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858563891550e0" y3="1.131511777840e1" z3="7.064913778313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232650580966e1" y3="8.456151138952e0" z3="5.764866732124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111860480187e1" y3="9.189516625378e0" z3="-3.083592633923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108639044041e1" y3="1.064370952189e1" z3="-8.341784597300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228784070005e1" y3="1.134901846529e1" z3="2.697931110758e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479878586060e1" y3="8.501314214995e0" z3="1.648385587541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356805432685e1" y3="9.129670173260e0" z3="-2.168237691469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354856715039e1" y3="1.068551139219e1" z3="-2.898719976402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478112074737e1" y3="1.138307409752e1" z3="5.063921910913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721632239722e1" y3="8.563125738427e0" z3="2.754284973273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598881273750e1" y3="9.243188007549e0" z3="1.705106509005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599304069623e1" y3="1.067067042783e1" z3="8.400813405978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722892591359e1" y3="1.134568874767e1" z3="1.902814523547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966519505532e1" y3="8.515710266829e0" z3="4.428516188702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842873227813e1" y3="9.235432833176e0" z3="3.841206670501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843066436960e1" y3="1.066140733523e1" z3="3.690563218958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967581226253e1" y3="1.136854005570e1" z3="3.493134818734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.734285857483e-3" y3="1.276246250830e1" z3="3.768471603395e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203882515643e0" y3="1.350454977547e1" z3="1.914818771996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228112607799e0" y3="1.491375057043e1" z3="1.356218229186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.406374619435e-2" y3="1.565240272441e1" z3="-2.393932098198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493115334944e0" y3="1.275545625355e1" z3="1.215820968608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248601503735e0" y3="1.345812301113e1" z3="-2.838358403747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268885512216e0" y3="1.493803884315e1" z3="-3.070923432295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487368667393e0" y3="1.563595628583e1" z3="1.075415530660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122865261e0" y3="1.275301797218e1" z3="1.888055936398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691969172843e0" y3="1.346914184604e1" z3="1.432054731108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683823851996e0" y3="1.490736579891e1" z3="2.058707439743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914568853880e0" y3="1.560655956001e1" z3="3.026563092321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373568930510e0" y3="1.274117189970e1" z3="2.321733906298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148832246093e0" y3="1.345746922768e1" z3="2.737677355745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151201261051e0" y3="1.487670980687e1" z3="2.976425650514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380026404690e0" y3="1.555414020285e1" z3="2.258480265394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848168880727e0" y3="1.272627283310e1" z3="1.616176024366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600858196507e0" y3="1.344520554846e1" z3="2.239463565349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584020089363e0" y3="1.485133004978e1" z3="1.897005736745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809101102624e0" y3="1.559250100653e1" z3="-1.352985705925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229454713120e1" y3="1.274315635714e1" z3="2.063891516652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106567966114e1" y3="1.341815830687e1" z3="1.764765168753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109249898227e1" y3="1.484531793761e1" z3="-1.036116467256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233280685622e1" y3="1.557451893556e1" z3="7.283609438009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473398637383e1" y3="1.278341901514e1" z3="1.539774889077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352932776476e1" y3="1.347211669730e1" z3="2.307039232644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352383060275e1" y3="1.490797587921e1" z3="2.207823223084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477181780190e1" y3="1.564001848088e1" z3="2.924283630123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726254107734e1" y3="1.278407406767e1" z3="-3.257931931706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597322451090e1" y3="1.353348952570e1" z3="-2.348045172600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599664253773e1" y3="1.495222862852e1" z3="3.067481277957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721725305110e1" y3="1.563387370175e1" z3="3.930572820198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968507675947e1" y3="1.279345477903e1" z3="3.201836333902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848041696754e1" y3="1.351454332858e1" z3="2.900002142116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846150059669e1" y3="1.491203686852e1" z3="3.656798834774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968969364377e1" y3="1.562364092464e1" z3="3.372482380101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.698137261722e-3" y3="1.711243922981e1" z3="-8.817901540216e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236396125031e0" y3="1.778579440599e1" z3="3.710635925469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222784515646e0" y3="1.919811894559e1" z3="3.414219937329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720604527536e-2" y3="1.988922805011e1" z3="2.439256733145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472806800371e0" y3="1.703584412859e1" z3="2.913892520618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266199088669e0" y3="1.778228127918e1" z3="2.487554852737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261147889073e0" y3="1.916891158246e1" z3="3.000666984630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502750483489e0" y3="1.988005195763e1" z3="2.702838109905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902151828911e0" y3="1.701166567434e1" z3="3.135590089239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705696287223e0" y3="1.774019426843e1" z3="3.883097479710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716019483217e0" y3="1.917038907333e1" z3="3.261731301964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942992805192e0" y3="1.988849810788e1" z3="2.041361045577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403037511359e0" y3="1.699231477159e1" z3="-6.547502183369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121619251467e0" y3="1.774066405857e1" z3="1.012065396400e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159859334377e0" y3="1.918622799185e1" z3="1.884397071200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380465214037e0" y3="1.986325764493e1" z3="1.440857547178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847215897380e0" y3="1.704311972086e1" z3="1.042116403197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639221272807e0" y3="1.774473159735e1" z3="1.501619059606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627079870539e0" y3="1.914288940159e1" z3="1.863459632174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856525464717e0" y3="1.984472512926e1" z3="2.394817945624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229399358867e1" y3="1.700375949401e1" z3="-2.016599938547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105742684769e1" y3="1.773193872253e1" z3="8.311360997619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108057759461e1" y3="1.913372492142e1" z3="2.139276878607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231386797999e1" y3="1.985947068517e1" z3="2.047042902060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479131886945e1" y3="1.703786280471e1" z3="2.227216205412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357678256823e1" y3="1.775582993093e1" z3="-1.395020445122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354327257815e1" y3="1.919266401007e1" z3="9.419936639363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475430250343e1" y3="1.988717742014e1" z3="2.277620779845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722239389053e1" y3="1.705300186546e1" z3="4.258032938660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599811139602e1" y3="1.775614499081e1" z3="2.998941439705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600265958696e1" y3="1.916951577097e1" z3="8.697418842009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721399409208e1" y3="1.984658687235e1" z3="1.502151880239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968225212321e1" y3="1.706352968887e1" z3="4.108729274253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844826308923e1" y3="1.777197787168e1" z3="4.286933097543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844181995517e1" y3="1.917862136340e1" z3="2.540873956456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966883311756e1" y3="1.990031966903e1" z3="2.009864484976e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.396888750253e-1" y3="1.654922538951e1" z3="-1.370795000396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.702005429320e0" y3="1.734072360132e1" z3="-1.291256055469e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298534965109e1" y3="1.738559049577e1" z3="-1.427602358583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.339553884533e0" y3="1.418873263881e1" z3="-1.550864304854e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042914161131e1" y3="1.518248917642e1" z3="-1.383562000415e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664731268185e1" y3="1.321640718376e1" z3="-1.280868517180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.122725186797e0" y3="9.754938937177e0" z3="-1.362298107348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899931198961e0" y3="8.799600910218e0" z3="-1.610781310321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356923878686e1" y3="9.861056775212e0" z3="-1.466838328042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.106916155572e0" y3="8.690619436117e0" z3="-1.568131094970e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045092661736e1" y3="8.677418458961e0" z3="-1.490819382851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789032595450e1" y3="6.811528930303e0" z3="-1.239547281322e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.783944355159e0" y3="2.648990991777e0" z3="-1.614078189315e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.553609766960e0" y3="2.661028328017e0" z3="-1.538293320595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393539946356e1" y3="2.630066025721e0" z3="-1.406073012344e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282646836807e0" y3="1.461531177627e0" z3="-1.497939875285e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778337926103e0" y3="1.515941036264e0" z3="-1.356835779039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657068115462e1" y3="2.524341623535e-1" z3="-1.669270118924e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0094,-.0085,-.0084;-1.1915,.6988,-.1574;-1.1555,2.1471,-.4122;.0339,2.8964,-.0166;2.5157,.0015,.0271;1.2698,.6799,-.2814;1.2763,2.1988,-.2344;2.515,2.8754,.0779;4.9508,.0261,.0101;3.7095,.7274,-.0662;3.6881,2.1504,-.0771;4.9139,2.9005,-.2456;7.3774,-.0056,-.0158;6.1832,.6977,-.1364;6.2206,2.1519,-.365;7.4039,2.8807,.0623;9.8801,-.0067,.1806;8.6523,.6889,-.1797;8.6619,2.1958,-.0531;9.8668,2.8624,.3983;12.307,.0039,.2572;11.0681,.7113,.2612;11.0682,2.1496,.3604;12.2789,2.8707,.3616;14.7172,.0247,-.0848;13.5163,.7039,.0801;13.4678,2.1577,-.1053;14.7405,2.9124,-.1972;17.2396,-.0238,-.41;15.932,.7446,-.4703;15.9916,2.1763,-.2137;17.1915,2.843,-.1244;19.6914,.03,-.0551;18.4644,.7451,-.214;18.4237,2.1228,-.2096;19.6573,2.8884,-.3356;.016,4.2458,.2782;-1.2329,4.9576,.3326;-1.2261,6.3816,.5281;.0033,7.0928,.5632;2.4955,4.2743,.3215;1.2565,4.9771,.4223;1.2459,6.3744,.5189;2.4774,7.1117,.3952;4.9371,4.2857,.1977;3.7196,4.9772,.3704;3.7302,6.4003,.3404;4.9281,7.0702,.1013;7.3885,4.242,.3035;6.1506,4.9625,.2836;6.1649,6.3845,.2141;7.3903,7.0525,.1172;9.8481,4.2626,.5749;8.6139,4.9607,.4874;8.6102,6.3666,.351;9.8509,7.0558,.2876;12.2988,4.2634,.5081;11.0773,4.9759,.6298;11.0594,6.3955,.4996;12.3059,7.1215,.413;14.7536,4.3104,.2085;13.5452,4.9886,.4333;13.5436,6.3995,.493;14.7739,7.0997,.398;17.2203,4.2724,.0452;15.9861,4.9912,.1846;15.9791,6.3899,.2756;17.1914,7.1366,-.0014;19.6794,4.2752,.1167;18.4368,4.9392,.1506;18.4858,6.39,.0255;19.6905,7.1083,.4072;-.0236,8.4937,.4191;-1.2227,9.2245,.4165;-1.2261,10.6586,.294;-.0217,11.3802,.0702;2.4535,8.4761,.1906;1.1976,9.168,.0084;1.2123,10.641,-.2198;2.4892,11.3594,-.0575;4.8993,8.4498,-.3735;3.6293,9.1991,-.2804;3.6854,10.6539,-.0911;4.9159,11.3396,.0231;7.4156,8.4636,-.2583;6.1586,9.2218,-.4446;6.1536,10.6478,-.0931;7.3632,11.32,.068;9.8411,8.4481,-.1676;8.6226,9.2209,-.006;8.6139,10.5945,.0392;9.8586,11.3151,.0706;12.3265,8.4562,.0576;11.1186,9.1895,-.3084;11.0864,10.6437,-.0834;12.2878,11.349,.0027;14.7988,8.5013,.1648;13.5681,9.1297,-.2168;13.5486,10.6855,-.2899;14.7811,11.3831,.0051;17.2163,8.5631,.2754;15.9888,9.2432,.1705;15.993,10.6707,.084;17.2289,11.3457,.1903;19.6652,8.5157,.4429;18.4287,9.2354,.3841;18.4307,10.6614,.3691;19.6758,11.3685,.3493;-.0097,12.7625,.0038;-1.2039,13.5045,.1915;-1.2281,14.9138,.1356;-.0241,15.6524,-.2394;2.4931,12.7555,.0122;1.2486,13.4581,-.2838;1.2689,14.938,-.3071;2.4874,15.636,.1075;4.9141,12.753,.1888;3.692,13.4691,.1432;3.6838,14.9074,.2059;4.9146,15.6066,.3027;7.3736,12.7412,.2322;6.1488,13.4575,.2738;6.1512,14.8767,.2976;7.38,15.5541,.2258;9.8482,12.7263,.1616;8.6009,13.4452,.2239;8.584,14.8513,.1897;9.8091,15.5925,-.1353;12.2945,12.7432,.2064;11.0657,13.4182,.1765;11.0925,14.8453,-.1036;12.3328,15.5745,.0728;14.734,12.7834,.154;13.5293,13.4721,.2307;13.5238,14.908,.2208;14.7718,15.64,.2924;17.2625,12.7841,-.0326;15.9732,13.5335,-.0235;15.9966,14.9522,.3067;17.2173,15.6339,.3931;19.6851,12.7935,.3202;18.4804,13.5145,.29;18.4615,14.912,.3657;19.6897,15.6236,.3372;-.0017,17.1124,-.0088;-1.2364,17.7858,.3711;-1.2228,19.1981,.3414;.0172,19.8892,.2439;2.4728,17.0358,.2914;1.2662,17.7823,.2488;1.2611,19.1689,.3001;2.5028,19.8801,.2703;4.9022,17.0117,.3136;3.7057,17.7402,.3883;3.716,19.1704,.3262;4.943,19.8885,.2041;7.403,16.9923,-.0655;6.1216,17.7407,.001;6.1599,19.1862,.1884;7.3805,19.8633,.1441;9.8472,17.0431,.1042;8.6392,17.7447,.1502;8.6271,19.1429,.1863;9.8565,19.8447,.2395;12.294,17.0038,-.2017;11.0574,17.7319,.0831;11.0806,19.1337,.2139;12.3139,19.8595,.2047;14.7913,17.0379,.2227;13.5768,17.7558,-.1395;13.5433,19.1927,.0942;14.7543,19.8872,.0228;17.2224,17.053,.4258;15.9981,17.7561,.2999;16.0027,19.1695,.087;17.214,19.8466,.015;19.6823,17.0635,.4109;18.4483,17.772,.4287;18.4418,19.1786,.2541;19.6688,19.9003,.201;-.1397,16.5492,-1.3708;6.702,17.3407,-1.2913;12.9853,17.3856,-1.4276;1.3396,14.1887,-1.5509;10.4291,15.1825,-1.3836;16.6473,13.2164,-1.2809;1.1227,9.7549,-1.3623;6.8999,8.7996,-1.6108;13.5692,9.8611,-1.4668;4.1069,8.6906,-1.5681;10.4509,8.6774,-1.4908;17.8903,6.8115,-1.2395;-1.7839,2.649,-1.6141;5.5536,2.661,-1.5383;13.9354,2.6301,-1.4061;1.2826,1.4615,-1.4979;8.7783,1.5159,-1.3568;16.5707,.2524,-1.6693;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="200">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.432746418194e-3" y3="-8.501777052898e-3" z3="-8.377925348768e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191471317420e0" y3="6.988162968288e-1" z3="-1.574171938904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155494793105e0" y3="2.147079437783e0" z3="-4.122081849501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.390187078764e-2" y3="2.896419810890e0" z3="-1.655690788080e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515714752491e0" y3="1.472085446341e-3" z3="2.713956965283e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269791536047e0" y3="6.798614966352e-1" z3="-2.814157976134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276318624710e0" y3="2.198762677886e0" z3="-2.344177992028e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515026180479e0" y3="2.875432389463e0" z3="7.786733459315e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950825543066e0" y3="2.614889348147e-2" z3="1.008820264696e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709521315173e0" y3="7.273720985244e-1" z3="-6.618623906591e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688135222148e0" y3="2.150431822586e0" z3="-7.708207544811e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913850747293e0" y3="2.900471000075e0" z3="-2.455888560134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377412827137e0" y3="-5.627951095420e-3" z3="-1.577595239066e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183225639569e0" y3="6.976845352383e-1" z3="-1.363652657502e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220589615979e0" y3="2.151880139375e0" z3="-3.650210087913e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403944842686e0" y3="2.880719341118e0" z3="6.234774950595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880149978162e0" y3="-6.744426647913e-3" z3="1.805820600668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652298883237e0" y3="6.889397066121e-1" z3="-1.796776504886e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661906567341e0" y3="2.195834690716e0" z3="-5.310236556754e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866838153567e0" y3="2.862356525147e0" z3="3.983415130997e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698293049e1" y3="3.851027480010e-3" z3="2.571683571003e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106808427419e1" y3="7.113174511440e-1" z3="2.611599411932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106820248985e1" y3="2.149563778727e0" z3="3.603940808170e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227889467644e1" y3="2.870665337059e0" z3="3.616276674397e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471720877572e1" y3="2.471895509529e-2" z3="-8.481513261517e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351631586805e1" y3="7.038884342517e-1" z3="8.014403296841e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346775659180e1" y3="2.157682170115e0" z3="-1.052684204710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474046813452e1" y3="2.912449543545e0" z3="-1.971575929600e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723961720645e1" y3="-2.382646823211e-2" z3="-4.099985499695e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593200678930e1" y3="7.445932558540e-1" z3="-4.702512759672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599161149788e1" y3="2.176254578840e0" z3="-2.136627364446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719154119770e1" y3="2.843006638123e0" z3="-1.244237004518e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969137777616e1" y3="2.999343107511e-2" z3="-5.512418888596e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846443725212e1" y3="7.451319427504e-1" z3="-2.140242846330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842369688555e1" y3="2.122760699570e0" z3="-2.095606063236e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965728261536e1" y3="2.888371953896e0" z3="-3.356304569844e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599726927616e-2" y3="4.245763896998e0" z3="2.781832285487e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232891927184e0" y3="4.957612028692e0" z3="3.326105348967e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226094216440e0" y3="6.381622035504e0" z3="5.281404338904e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.263058002621e-3" y3="7.092832345318e0" z3="5.632274164993e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495484972841e0" y3="4.274280554641e0" z3="3.214897542722e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256505968923e0" y3="4.977116656362e0" z3="4.222631253748e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245932906537e0" y3="6.374435162889e0" z3="5.188752772668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477394428685e0" y3="7.111683833328e0" z3="3.952193107793e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937149169016e0" y3="4.285665597283e0" z3="1.977272817606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719647627312e0" y3="4.977216992100e0" z3="3.703804843061e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730229835085e0" y3="6.400289289082e0" z3="3.403934711269e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928136327403e0" y3="7.070198371095e0" z3="1.013011118640e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388537156344e0" y3="4.242024128461e0" z3="3.034699138256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150583122523e0" y3="4.962537045426e0" z3="2.836463884813e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164885954118e0" y3="6.384496353505e0" z3="2.140648250614e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390334323182e0" y3="7.052517848902e0" z3="1.172191687831e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848127470118e0" y3="4.262599829837e0" z3="5.749444445994e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613899710874e0" y3="4.960665122036e0" z3="4.874076109137e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610234795448e0" y3="6.366627393324e0" z3="3.509743679112e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850866216480e0" y3="7.055804983227e0" z3="2.876010831437e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229882872910e1" y3="4.263372640173e0" z3="5.080556317755e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107733379996e1" y3="4.975895384243e0" z3="6.297708851445e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105940850676e1" y3="6.395469354654e0" z3="4.995798447985e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230592496515e1" y3="7.121482038784e0" z3="4.130198972805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475362804044e1" y3="4.310406484778e0" z3="2.085283802724e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354524272350e1" y3="4.988607069294e0" z3="4.333282940540e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354358535222e1" y3="6.399457925547e0" z3="4.929628342190e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477391826764e1" y3="7.099690313710e0" z3="3.979505278227e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722028627109e1" y3="4.272412089485e0" z3="4.522980679183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598607898163e1" y3="4.991224415728e0" z3="1.845551586507e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597906235522e1" y3="6.389900137800e0" z3="2.756433783501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719143545049e1" y3="7.136571880863e0" z3="-1.431876505769e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967936589288e1" y3="4.275164128453e0" z3="1.167086593063e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843680246996e1" y3="4.939172881066e0" z3="1.506449361643e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848576221725e1" y3="6.390026966729e0" z3="2.549340393621e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969049966620e1" y3="7.108333210598e0" z3="4.072283364484e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.361900412175e-2" y3="8.493662928928e0" z3="4.190812041122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222741879419e0" y3="9.224482055953e0" z3="4.165064939699e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226063557476e0" y3="1.065864039821e1" z3="2.940489613988e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.171652037690e-2" y3="1.138018948769e1" z3="7.019253446821e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453468118049e0" y3="8.476076949486e0" z3="1.905958116514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197585522033e0" y3="9.168024782113e0" z3="8.369356088458e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212263005878e0" y3="1.064100254759e1" z3="-2.198139528720e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489185108974e0" y3="1.135942089334e1" z3="-5.746855698595e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899347839105e0" y3="8.449767500551e0" z3="-3.734752353145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629329715353e0" y3="9.199099420642e0" z3="-2.803567612668e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685369227250e0" y3="1.065385485155e1" z3="-9.110655511566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915881049079e0" y3="1.133955220631e1" z3="2.313405153581e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415641146636e0" y3="8.463558994696e0" z3="-2.583123106008e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158602581790e0" y3="9.221800331514e0" z3="-4.446072067917e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153568228605e0" y3="1.064775449974e1" z3="-9.310446462475e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363156325031e0" y3="1.131997622866e1" z3="6.796561718493e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841138045691e0" y3="8.448092728006e0" z3="-1.675800582680e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622598235174e0" y3="9.220948445487e0" z3="-5.986878822824e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613909854927e0" y3="1.059445402917e1" z3="3.922842305985e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858563891550e0" y3="1.131511777840e1" z3="7.064913778313e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232650580966e1" y3="8.456151138952e0" z3="5.764866732124e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111860480187e1" y3="9.189516625378e0" z3="-3.083592633923e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108639044041e1" y3="1.064370952189e1" z3="-8.341784597300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228784070005e1" y3="1.134901846529e1" z3="2.697931110758e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479878586060e1" y3="8.501314214995e0" z3="1.648385587541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356805432685e1" y3="9.129670173260e0" z3="-2.168237691469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354856715039e1" y3="1.068551139219e1" z3="-2.898719976402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478112074737e1" y3="1.138307409752e1" z3="5.063921910913e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721632239722e1" y3="8.563125738427e0" z3="2.754284973273e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598881273750e1" y3="9.243188007549e0" z3="1.705106509005e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599304069623e1" y3="1.067067042783e1" z3="8.400813405978e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722892591359e1" y3="1.134568874767e1" z3="1.902814523547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966519505532e1" y3="8.515710266829e0" z3="4.428516188702e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842873227813e1" y3="9.235432833176e0" z3="3.841206670501e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843066436960e1" y3="1.066140733523e1" z3="3.690563218958e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967581226253e1" y3="1.136854005570e1" z3="3.493134818734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.734285857483e-3" y3="1.276246250830e1" z3="3.768471603395e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203882515643e0" y3="1.350454977547e1" z3="1.914818771996e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228112607799e0" y3="1.491375057043e1" z3="1.356218229186e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.406374619435e-2" y3="1.565240272441e1" z3="-2.393932098198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493115334944e0" y3="1.275545625355e1" z3="1.215820968608e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248601503735e0" y3="1.345812301113e1" z3="-2.838358403747e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268885512216e0" y3="1.493803884315e1" z3="-3.070923432295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487368667393e0" y3="1.563595628583e1" z3="1.075415530660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914122865261e0" y3="1.275301797218e1" z3="1.888055936398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691969172843e0" y3="1.346914184604e1" z3="1.432054731108e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683823851996e0" y3="1.490736579891e1" z3="2.058707439743e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914568853880e0" y3="1.560655956001e1" z3="3.026563092321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373568930510e0" y3="1.274117189970e1" z3="2.321733906298e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148832246093e0" y3="1.345746922768e1" z3="2.737677355745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151201261051e0" y3="1.487670980687e1" z3="2.976425650514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380026404690e0" y3="1.555414020285e1" z3="2.258480265394e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848168880727e0" y3="1.272627283310e1" z3="1.616176024366e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600858196507e0" y3="1.344520554846e1" z3="2.239463565349e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584020089363e0" y3="1.485133004978e1" z3="1.897005736745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809101102624e0" y3="1.559250100653e1" z3="-1.352985705925e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229454713120e1" y3="1.274315635714e1" z3="2.063891516652e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106567966114e1" y3="1.341815830687e1" z3="1.764765168753e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109249898227e1" y3="1.484531793761e1" z3="-1.036116467256e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233280685622e1" y3="1.557451893556e1" z3="7.283609438009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473398637383e1" y3="1.278341901514e1" z3="1.539774889077e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352932776476e1" y3="1.347211669730e1" z3="2.307039232644e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352383060275e1" y3="1.490797587921e1" z3="2.207823223084e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477181780190e1" y3="1.564001848088e1" z3="2.924283630123e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726254107734e1" y3="1.278407406767e1" z3="-3.257931931706e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597322451090e1" y3="1.353348952570e1" z3="-2.348045172600e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599664253773e1" y3="1.495222862852e1" z3="3.067481277957e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721725305110e1" y3="1.563387370175e1" z3="3.930572820198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968507675947e1" y3="1.279345477903e1" z3="3.201836333902e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848041696754e1" y3="1.351454332858e1" z3="2.900002142116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846150059669e1" y3="1.491203686852e1" z3="3.656798834774e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968969364377e1" y3="1.562364092464e1" z3="3.372482380101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.698137261722e-3" y3="1.711243922981e1" z3="-8.817901540216e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236396125031e0" y3="1.778579440599e1" z3="3.710635925469e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222784515646e0" y3="1.919811894559e1" z3="3.414219937329e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.720604527536e-2" y3="1.988922805011e1" z3="2.439256733145e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472806800371e0" y3="1.703584412859e1" z3="2.913892520618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266199088669e0" y3="1.778228127918e1" z3="2.487554852737e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261147889073e0" y3="1.916891158246e1" z3="3.000666984630e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502750483489e0" y3="1.988005195763e1" z3="2.702838109905e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902151828911e0" y3="1.701166567434e1" z3="3.135590089239e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705696287223e0" y3="1.774019426843e1" z3="3.883097479710e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716019483217e0" y3="1.917038907333e1" z3="3.261731301964e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942992805192e0" y3="1.988849810788e1" z3="2.041361045577e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403037511359e0" y3="1.699231477159e1" z3="-6.547502183369e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121619251467e0" y3="1.774066405857e1" z3="1.012065396400e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159859334377e0" y3="1.918622799185e1" z3="1.884397071200e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380465214037e0" y3="1.986325764493e1" z3="1.440857547178e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847215897380e0" y3="1.704311972086e1" z3="1.042116403197e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639221272807e0" y3="1.774473159735e1" z3="1.501619059606e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627079870539e0" y3="1.914288940159e1" z3="1.863459632174e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856525464717e0" y3="1.984472512926e1" z3="2.394817945624e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229399358867e1" y3="1.700375949401e1" z3="-2.016599938547e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105742684769e1" y3="1.773193872253e1" z3="8.311360997619e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108057759461e1" y3="1.913372492142e1" z3="2.139276878607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231386797999e1" y3="1.985947068517e1" z3="2.047042902060e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479131886945e1" y3="1.703786280471e1" z3="2.227216205412e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357678256823e1" y3="1.775582993093e1" z3="-1.395020445122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354327257815e1" y3="1.919266401007e1" z3="9.419936639363e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475430250343e1" y3="1.988717742014e1" z3="2.277620779845e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722239389053e1" y3="1.705300186546e1" z3="4.258032938660e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599811139602e1" y3="1.775614499081e1" z3="2.998941439705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600265958696e1" y3="1.916951577097e1" z3="8.697418842009e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721399409208e1" y3="1.984658687235e1" z3="1.502151880239e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968225212321e1" y3="1.706352968887e1" z3="4.108729274253e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844826308923e1" y3="1.777197787168e1" z3="4.286933097543e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844181995517e1" y3="1.917862136340e1" z3="2.540873956456e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966883311756e1" y3="1.990031966903e1" z3="2.009864484976e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.396888750253e-1" y3="1.654922538951e1" z3="-1.370795000396e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.702005429320e0" y3="1.734072360132e1" z3="-1.291256055469e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298534965109e1" y3="1.738559049577e1" z3="-1.427602358583e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.339553884533e0" y3="1.418873263881e1" z3="-1.550864304854e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042914161131e1" y3="1.518248917642e1" z3="-1.383562000415e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664731268185e1" y3="1.321640718376e1" z3="-1.280868517180e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.122725186797e0" y3="9.754938937177e0" z3="-1.362298107348e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899931198961e0" y3="8.799600910218e0" z3="-1.610781310321e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356923878686e1" y3="9.861056775212e0" z3="-1.466838328042e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.106916155572e0" y3="8.690619436117e0" z3="-1.568131094970e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045092661736e1" y3="8.677418458961e0" z3="-1.490819382851e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789032595450e1" y3="6.811528930303e0" z3="-1.239547281322e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.783944355159e0" y3="2.648990991777e0" z3="-1.614078189315e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.553609766960e0" y3="2.661028328017e0" z3="-1.538293320595e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393539946356e1" y3="2.630066025721e0" z3="-1.406073012344e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282646836807e0" y3="1.461531177627e0" z3="-1.497939875285e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778337926103e0" y3="1.515941036264e0" z3="-1.356835779039e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657068115462e1" y3="2.524341623535e-1" z3="-1.669270118924e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0094,-.0085,-.0084;-1.1915,.6988,-.1574;-1.1555,2.1471,-.4122;.0339,2.8964,-.0166;2.5157,.0015,.0271;1.2698,.6799,-.2814;1.2763,2.1988,-.2344;2.515,2.8754,.0779;4.9508,.0261,.0101;3.7095,.7274,-.0662;3.6881,2.1504,-.0771;4.9139,2.9005,-.2456;7.3774,-.0056,-.0158;6.1832,.6977,-.1364;6.2206,2.1519,-.365;7.4039,2.8807,.0623;9.8801,-.0067,.1806;8.6523,.6889,-.1797;8.6619,2.1958,-.0531;9.8668,2.8624,.3983;12.307,.0039,.2572;11.0681,.7113,.2612;11.0682,2.1496,.3604;12.2789,2.8707,.3616;14.7172,.0247,-.0848;13.5163,.7039,.0801;13.4678,2.1577,-.1053;14.7405,2.9124,-.1972;17.2396,-.0238,-.41;15.932,.7446,-.4703;15.9916,2.1763,-.2137;17.1915,2.843,-.1244;19.6914,.03,-.0551;18.4644,.7451,-.214;18.4237,2.1228,-.2096;19.6573,2.8884,-.3356;.016,4.2458,.2782;-1.2329,4.9576,.3326;-1.2261,6.3816,.5281;.0033,7.0928,.5632;2.4955,4.2743,.3215;1.2565,4.9771,.4223;1.2459,6.3744,.5189;2.4774,7.1117,.3952;4.9371,4.2857,.1977;3.7196,4.9772,.3704;3.7302,6.4003,.3404;4.9281,7.0702,.1013;7.3885,4.242,.3035;6.1506,4.9625,.2836;6.1649,6.3845,.2141;7.3903,7.0525,.1172;9.8481,4.2626,.5749;8.6139,4.9607,.4874;8.6102,6.3666,.351;9.8509,7.0558,.2876;12.2988,4.2634,.5081;11.0773,4.9759,.6298;11.0594,6.3955,.4996;12.3059,7.1215,.413;14.7536,4.3104,.2085;13.5452,4.9886,.4333;13.5436,6.3995,.493;14.7739,7.0997,.398;17.2203,4.2724,.0452;15.9861,4.9912,.1846;15.9791,6.3899,.2756;17.1914,7.1366,-.0014;19.6794,4.2752,.1167;18.4368,4.9392,.1506;18.4858,6.39,.0255;19.6905,7.1083,.4072;-.0236,8.4937,.4191;-1.2227,9.2245,.4165;-1.2261,10.6586,.294;-.0217,11.3802,.0702;2.4535,8.4761,.1906;1.1976,9.168,.0084;1.2123,10.641,-.2198;2.4892,11.3594,-.0575;4.8993,8.4498,-.3735;3.6293,9.1991,-.2804;3.6854,10.6539,-.0911;4.9159,11.3396,.0231;7.4156,8.4636,-.2583;6.1586,9.2218,-.4446;6.1536,10.6478,-.0931;7.3632,11.32,.068;9.8411,8.4481,-.1676;8.6226,9.2209,-.006;8.6139,10.5945,.0392;9.8586,11.3151,.0706;12.3265,8.4562,.0576;11.1186,9.1895,-.3084;11.0864,10.6437,-.0834;12.2878,11.349,.0027;14.7988,8.5013,.1648;13.5681,9.1297,-.2168;13.5486,10.6855,-.2899;14.7811,11.3831,.0051;17.2163,8.5631,.2754;15.9888,9.2432,.1705;15.993,10.6707,.084;17.2289,11.3457,.1903;19.6652,8.5157,.4429;18.4287,9.2354,.3841;18.4307,10.6614,.3691;19.6758,11.3685,.3493;-.0097,12.7625,.0038;-1.2039,13.5045,.1915;-1.2281,14.9138,.1356;-.0241,15.6524,-.2394;2.4931,12.7555,.0122;1.2486,13.4581,-.2838;1.2689,14.938,-.3071;2.4874,15.636,.1075;4.9141,12.753,.1888;3.692,13.4691,.1432;3.6838,14.9074,.2059;4.9146,15.6066,.3027;7.3736,12.7412,.2322;6.1488,13.4575,.2738;6.1512,14.8767,.2976;7.38,15.5541,.2258;9.8482,12.7263,.1616;8.6009,13.4452,.2239;8.584,14.8513,.1897;9.8091,15.5925,-.1353;12.2945,12.7432,.2064;11.0657,13.4182,.1765;11.0925,14.8453,-.1036;12.3328,15.5745,.0728;14.734,12.7834,.154;13.5293,13.4721,.2307;13.5238,14.908,.2208;14.7718,15.64,.2924;17.2625,12.7841,-.0326;15.9732,13.5335,-.0235;15.9966,14.9522,.3067;17.2173,15.6339,.3931;19.6851,12.7935,.3202;18.4804,13.5145,.29;18.4615,14.912,.3657;19.6897,15.6236,.3372;-.0017,17.1124,-.0088;-1.2364,17.7858,.3711;-1.2228,19.1981,.3414;.0172,19.8892,.2439;2.4728,17.0358,.2914;1.2662,17.7823,.2488;1.2611,19.1689,.3001;2.5028,19.8801,.2703;4.9022,17.0117,.3136;3.7057,17.7402,.3883;3.716,19.1704,.3262;4.943,19.8885,.2041;7.403,16.9923,-.0655;6.1216,17.7407,.001;6.1599,19.1862,.1884;7.3805,19.8633,.1441;9.8472,17.0431,.1042;8.6392,17.7447,.1502;8.6271,19.1429,.1863;9.8565,19.8447,.2395;12.294,17.0038,-.2017;11.0574,17.7319,.0831;11.0806,19.1337,.2139;12.3139,19.8595,.2047;14.7913,17.0379,.2227;13.5768,17.7558,-.1395;13.5433,19.1927,.0942;14.7543,19.8872,.0228;17.2224,17.053,.4258;15.9981,17.7561,.2999;16.0027,19.1695,.087;17.214,19.8466,.015;19.6823,17.0635,.4109;18.4483,17.772,.4287;18.4418,19.1786,.2541;19.6688,19.9003,.201;-.1397,16.5492,-1.3708;6.702,17.3407,-1.2913;12.9853,17.3856,-1.4276;1.3396,14.1887,-1.5509;10.4291,15.1825,-1.3836;16.6473,13.2164,-1.2809;1.1227,9.7549,-1.3623;6.8999,8.7996,-1.6108;13.5692,9.8611,-1.4668;4.1069,8.6906,-1.5681;10.4509,8.6774,-1.4908;17.8903,6.8115,-1.2395;-1.7839,2.649,-1.6141;5.5536,2.661,-1.5383;13.9354,2.6301,-1.4061;1.2826,1.4615,-1.4979;8.7783,1.5159,-1.3568;16.5707,.2524,-1.6693;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6535100</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.7033158</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0244339</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6755863</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6470181</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0394420</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6520811</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6839276</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275017</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6523307</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6610108</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0292850</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6520144</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6516586</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0281935</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6519869</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6513790</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274878</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6519492</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6514935</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274334</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6519074</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6516104</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274528</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6519600</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6518633</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274687</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.651765</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">2.092224245599e-2 8.879845258357e-3 -1.796593656779e-3 -1.249429457827e-2 1.245937230671e-2 -8.173459475657e-3 -9.255216840809e-3 4.250330800822e-3 2.251684797409e-2 -2.804454518206e-3 -9.604981459454e-3 -2.448778446737e-2 -1.928965673340e-2 7.212941647622e-3 4.260361917998e-3 -3.824252286320e-2 4.510002247708e-3 -1.463433008319e-2 3.070222000092e-2 2.449147708287e-2 1.331248018483e-2 2.151036583222e-2 -2.634703425334e-2 3.394743151253e-3 2.001159126268e-2 -1.641090201088e-2 -8.730759018500e-3 2.048408660255e-2 -1.875436891880e-2 1.230933115766e-2 -2.674272228081e-2 1.187755812723e-2 1.602944516381e-2 1.534296955535e-2 1.705811447109e-2 1.248790202300e-2 -2.119775155919e-3 -1.221135520673e-3 1.426511681008e-2 1.359567062838e-2 -3.080251939525e-3 1.606003295248e-2 -1.335816704578e-2 -3.055463847304e-3 1.577927285484e-2 -5.905140705177e-3 8.954773506712e-3 3.922567004531e-3 -1.150616463180e-2 -2.359644547078e-2 
2.507943369978e-3 7.864395649945e-3 -3.072422839967e-3 2.122140506335e-2 2.479361621693e-2 2.241014203417e-3 3.491459372166e-3 2.616498596977e-2 3.320156403546e-3 8.397149859970e-3 -4.316369501439e-3 -3.664421496683e-2 -1.813793729762e-3 1.024744301354e-2 7.570030462475e-3 1.514652765066e-2 -2.961135568055e-3 5.425956254997e-3 2.780948067864e-2 -1.266176744178e-2 1.605311329962e-2 4.524129130942e-3 -1.461342655550e-2 -2.131509477931e-2 -2.688254036756e-3 1.443153784241e-2 1.823829226346e-2 3.942332397018e-3 -2.032300112944e-2 -1.663606581602e-2 1.949666353693e-2 2.208129837237e-2 -1.566673347480e-2 5.550663474192e-3 4.187161893087e-3 -4.962978400331e-4 -1.127536897569e-2 2.797479582625e-3 1.998854838429e-2 2.230262173417e-2 -1.613206262559e-2 7.075782042096e-3 7.802314486963e-3 -3.850261382371e-2 -7.433850986079e-3 8.589087805864e-3 1.574577706959e-2 1.303454234153e-2 6.805077392913e-4 6.213235238170e-3 -1.934387812542e-2 2.043209622585e-3 -1.715769181848e-4 -1.449848157731e-2 -1.015702064413e-2 
2.884719894281e-2 1.101550926515e-2 5.315692314613e-4 7.403231207394e-3 2.370673937953e-3 5.014596804337e-3 4.320204711877e-3 -1.960966556220e-2 2.789112402781e-3 -2.106406801345e-2 -3.676497361118e-3 -1.803140220275e-2 2.942850874177e-4 -3.103362631781e-3 -1.505001351684e-2 -1.173504966336e-2 -1.278534577620e-3 4.068396831048e-3 -2.607799663856e-2 -1.543663821234e-2 -6.978340585028e-3 -2.056977018186e-2 2.035619477885e-2 1.273869336573e-2 1.284967932944e-3 -2.763744709264e-2 -3.956700126461e-3 -1.358481272942e-2 2.563763674198e-2 -9.314397234243e-3 2.742987289004e-2 -2.432967074987e-2 -3.058329896670e-2 -1.899526677843e-2 3.143933445293e-2 -9.185714091570e-3 1.370610711952e-2 -5.741698215324e-4 2.884751429945e-3 8.756732974711e-4 -9.251238329664e-5 9.020643998329e-4 2.073501466589e-2 -5.678065524426e-3 -2.073365010789e-2 -4.783204716357e-3 6.395493600945e-3 -6.485267108705e-3 -2.960630343179e-2 -1.631298705739e-2 2.250960093649e-4 -4.582792339473e-2 -2.616587564842e-2 -2.188035156912e-2 -1.076195993309e-3 
2.993631660144e-3 -1.669533411287e-2 7.105231100724e-3 1.418326962540e-3 -1.471121170071e-2 -3.649320214739e-3 7.816900451480e-3 -8.864151173395e-4 -1.833631694020e-3 -2.869143664750e-2 -7.611923875200e-3 -5.621417706263e-3 1.197388636910e-2 -3.668324154731e-3 -5.477765716376e-3 3.301980587023e-2 5.099391431907e-3 1.933583861807e-2 -4.003238644237e-2 -6.110472203448e-3 1.213899804993e-2 1.031874901193e-2 2.741757102895e-4 5.218854317400e-3 -3.879587343513e-3 1.057033950195e-2 -1.998026792829e-2 3.111368250452e-2 8.425716104059e-3 -3.711545749368e-3 -1.625264268885e-4 3.327810273120e-3 1.108565746165e-2 1.356346229270e-2 -2.391138757205e-2 -6.796709742020e-3 1.026514749765e-2 -8.711344106637e-3 -7.521386297047e-3 -1.089549098693e-2 6.111699756515e-3 -1.189779965546e-2 -8.332038014553e-3 -7.395115836329e-3 -3.122823910489e-2 -1.432609454857e-2 -1.342504070052e-2 1.011870917219e-2 1.659982378750e-2 -9.398070305145e-3 6.496293982385e-3 -1.764337697356e-2 4.161719322026e-3 -5.850405977668e-4 -7.542120059658e-3 
6.255891703646e-3 1.927354476093e-3 -3.359498555896e-2 3.018544265072e-3 -1.948800493708e-3 6.738473308832e-3 -5.302174256069e-4 4.816084957358e-2 8.129403154263e-3 2.785001177428e-2 -3.180547586903e-2 1.726926579290e-2 1.224336366699e-2 7.377634769385e-3 2.174653530987e-2 -1.688360333298e-2 1.933866991066e-2 -1.337518536698e-2 -5.371544065094e-3 6.289071381339e-3 5.116451079748e-3 8.978646260094e-3 -1.976505933656e-2 -1.772733840566e-2 -6.448541681928e-3 -3.522376514747e-2 1.595597420152e-2 -4.920180116122e-2 4.421598280153e-3 7.718373910279e-3 -2.056069484586e-2 1.863289709258e-2 2.272131166922e-2 -8.854851731483e-3 -4.994619227864e-2 -4.438503383155e-3 -1.290703621116e-3 4.142841412490e-2 1.435740527317e-2 7.187645463922e-3 -3.324280608025e-2 4.504894673271e-3 2.261523746867e-3 1.123940163419e-2 6.188950138348e-3 -3.390843107354e-2 1.097688255957e-3 -1.158808984639e-2 1.623226898740e-2 4.435239929552e-3 -1.440588547546e-2 1.550836292724e-2 -1.460672930464e-2 -1.456161286135e-2 -1.047051784134e-2 
7.067868764073e-3 4.025024319398e-2 -1.676025826175e-2 -2.828615405745e-2 6.108320563017e-3 -1.245287068979e-2 1.116370603654e-2 2.554809067295e-2 -7.291654273803e-4 1.596349189814e-3 -3.340891174260e-2 -7.864427147340e-3 3.536539874804e-3 4.017551582753e-2 -1.491159759451e-3 -1.256896962654e-2 9.222561439599e-3 2.590492715383e-4 -2.708002740011e-3 1.659516810165e-2 8.187609745220e-3 -7.482039143602e-3 -4.968099832545e-5 -1.952956626941e-2 4.247063639561e-2 -5.154836281433e-3 2.887319407179e-3 -1.167124294936e-2 -1.721123870549e-2 -2.759295710902e-3 2.497769160475e-2 -9.459118313702e-3 7.025970932501e-3 -3.113709500740e-3 6.826515152865e-3 8.105478189201e-4 7.599028025254e-3 -6.053215865475e-3 -6.197417695966e-3 -4.210914839521e-3 -1.076337263757e-3 2.767070216569e-3 9.747507609215e-3 -1.746285829909e-2 -2.959416142167e-3 -6.741089544830e-3 2.247203908227e-3 8.127929504675e-3 3.455899444736e-2 -1.401453868890e-2 2.488300183426e-2 -3.140536699143e-2 2.472158719880e-2 7.749526983398e-3 7.242975801411e-3 
-2.562108643731e-2 1.535058227941e-2 -2.350198325814e-2 2.481005353843e-2 1.950668185771e-2 1.781730099522e-2 -2.267671434513e-2 -1.354912785966e-3 -1.990763293219e-2 3.208070845129e-2 -1.915605189644e-2 1.763879838025e-2 1.071017057011e-2 1.100076365578e-2 2.862606690232e-3 -5.509525971123e-3 9.241015851013e-3 1.162823435419e-2 -4.197845061208e-2 -3.511152765274e-2 -1.595950425958e-2 2.154864923727e-2 2.043260148182e-2 2.667152496583e-2 -9.238072182382e-3 2.203111025704e-3 -2.774574312139e-2 3.438432256890e-3 1.324119358620e-3 2.668870022602e-2 5.361402724785e-3 2.310052987480e-2 -3.444323427085e-2 1.429230154393e-2 -3.705747484008e-3 -1.879283494598e-2 -2.201434240490e-3 -1.451180387856e-2 -3.862465342053e-3 -8.432383625467e-3 -2.797215799089e-3 1.969851432709e-2 -2.435807172696e-3 1.860286585152e-2 7.466368202489e-3 3.788891075638e-2 -1.214366080063e-2 -1.427620801674e-2 -1.263653845410e-2 1.939676735803e-3 6.498928350433e-3 4.906555035653e-3 -2.478810234431e-2 -1.361884450335e-2 -1.793507714223e-2 
-1.968214267575e-2 1.672487292930e-2 1.968904043246e-2 4.286277417319e-3 2.325762907856e-2 3.567625412596e-3 4.764379277786e-3 1.890410884299e-2 2.118112765450e-2 -6.801270910213e-3 -9.917980945779e-3 -2.122737658719e-2 1.102696020406e-2 1.070819067807e-2 -7.816067649926e-3 2.950364490384e-3 -3.788704132210e-2 8.503927637398e-3 1.642163426231e-3 -7.300880344455e-3 -2.149583713393e-2 9.231667379497e-3 -9.788312781304e-3 1.243756666396e-2 -1.295684190589e-2 -6.740315630471e-3 3.814112153052e-2 -7.791053326487e-3 7.363518161663e-3 -1.072360475468e-2 2.414513212723e-2 -1.764905190804e-2 -1.445816537994e-2 2.217850859581e-2 3.655503958054e-4 1.014002604517e-2 2.981046005687e-2 2.014625455388e-2 2.728243084039e-2 7.379690646677e-3 2.977099629543e-2 -3.098556532037e-2 2.337162554383e-2 -1.795347271239e-2 2.066541143222e-2 6.494729558659e-3 -6.635537135417e-3 4.554212480535e-3 -9.629255188961e-3 -4.400427545642e-3 5.299099184881e-3 -2.194408854875e-3 -2.057946989334e-2 -1.623175362395e-2 -2.445977157467e-2 
6.831549483999e-3 1.266377515173e-4 9.425147872950e-3 2.466445395596e-2 5.181112460360e-3 1.376078603476e-2 -3.888539555848e-3 -1.926885831453e-2 -8.924647971724e-3 2.105186563355e-2 1.124738947862e-2 -5.827498973361e-3 2.809701168248e-4 2.919864591387e-2 -2.547673882131e-2 1.175231485523e-2 -7.496906520834e-3 8.837182113332e-4 -1.558777470427e-3 1.942445630427e-2 -4.966419862136e-3 -5.156906321344e-3 -2.328220226631e-2 -6.820790315277e-4 -1.488483114749e-2 6.392650339037e-3 -1.392495813493e-2 3.017456819359e-2 -3.058639173331e-2 -1.065687795514e-2 -1.811673145466e-2 1.207741433641e-2 1.207204584141e-3 -1.651977956918e-2 -2.742052014211e-2 2.010482223584e-2 9.102404270016e-3 2.303159791415e-2 5.169125322472e-3 -2.196774365962e-3 -1.757175748540e-2 9.701765189392e-3 1.355197519886e-2 1.102238927377e-2 2.486730946661e-2 -2.904082438727e-2 -7.550870218592e-3 2.206387170515e-2 1.315426547020e-2 -1.722506052498e-2 -2.320999942301e-3 -2.510695429704e-2 -2.312816107361e-2 -4.804848474109e-3 7.196691343821e-2 
2.607416668850e-2 5.873082509362e-3 -8.130714262581e-3 2.025814950726e-2 -5.270612364840e-3 2.669335378538e-2 3.716838589602e-3 -6.613305527573e-3 -2.363015361901e-2 -2.984299850652e-2 -2.538115124697e-2 1.336394694227e-2 4.612276823083e-2 -2.927681827758e-2 8.785253393323e-3 1.627446620181e-2 -1.055353248325e-2 1.453514047779e-2 -2.811471671767e-2 1.707164709418e-2 -7.321927333016e-3 -9.164905812218e-3 5.449463007740e-3 -1.514142560447e-3 2.642716270539e-2 4.094536070945e-3 3.051470399386e-3 2.545124907029e-2 1.081922645736e-2 -1.016362460036e-2 -1.328473842489e-2 -1.014209554908e-2 -8.583843995218e-3 -1.204682475208e-2 6.766567964200e-3 -3.694534104128e-3 2.146228600899e-2 -7.462354061545e-3 3.337722990012e-3 2.311267959215e-2 5.229245258003e-4 -9.661299844412e-4 -1.255083754492e-2 8.503200755924e-3 -6.986120870574e-3 -1.752094897274e-2 1.816353900155e-2 -1.975840034866e-2 1.935760996769e-2 -5.758240291533e-4 8.320380443563e-3 3.942731363917e-3 -1.149328547532e-2 1.051731902940e-2 -5.238858950029e-3 
-1.692124886644e-3 1.031543174329e-2 -4.205246568753e-3 -9.312373953188e-3 -7.719920400245e-3 -7.450140150646e-3 9.549619885596e-3 -5.249637510741e-3 1.059360257145e-2 -4.370529113464e-2 -1.176599681257e-2 2.140569396113e-2 -2.959157678602e-4 -1.135496293693e-2 1.886481174165e-2 -9.809310799711e-3 2.387542767719e-2 8.714568425634e-3 5.583293155452e-3 4.633027705621e-3 3.089949066584e-3 -8.131006932236e-3 -9.772574292084e-3 -1.099572464530e-2 2.456862944993e-2 -3.341299050766e-3 -8.619001442423e-3 -8.212215226843e-3 -2.241396857618e-2 3.846305078808e-3 2.644546933047e-2 -2.551376479593e-3 -1.929035530219e-2 -3.439763214358e-2 1.439425469086e-2 -2.645025370173e-2 1.241210407309e-2 -2.359781450950e-2 2.324327428863e-3 -4.377555213131e-3 -1.784300337038e-3 4.628341335659e-3 1.243869724906e-2 -2.259143501205e-4 2.732398273662e-2 3.323825043083e-3 -8.944782747661e-3 -1.419378474221e-2 -1.468902188788e-2</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.828486164523e-2 1.180111422379e-1 -1.284938927824e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.196691343821e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.680358155386e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">7.196691343821e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015792318646e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962092628348e-1 5.082310923826e-1 4.677912666741e-1 7.486747810255e-1 4.558612352863e-1 4.969911342254e-1 1.911925184472e-1 4.871777840912e-1 4.874797736579e-2 3.095784151387e-2 7.266122520619e-3 3.131114904292e-2 4.538015323543e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022422301210e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.034003492970e-1 5.032904792853e-1 4.694913668864e-1 7.639736621728e-1 4.589606204566e-1 4.709048852551e-1 1.832717334606e-1 5.068097464466e-1 4.615725180713e-2 2.649471576862e-2 5.802585649811e-3 3.500638259464e-2 4.885852212955e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990698928925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910708026928e-1 5.849970453790e-1 3.935587086569e-1 5.828570536868e-1 4.029567049153e-1 5.344335113008e-1 3.049383719335e-1 5.068812646228e-1 4.970427194740e-2 6.452206171119e-2 6.118620568174e-2 5.695503204435e-2 5.663789435227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033654522535e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163397964551e-1 4.984927141402e-1 4.704363946897e-1 7.519601692122e-1 4.925057951154e-1 4.928389074972e-1 1.958267720388e-1 4.561304024973e-1 4.790785730161e-2 2.825221274722e-2 1.247207935753e-2 2.593764231851e-2 4.455377916422e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012927580279e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952803113069e-1 5.086308048669e-1 4.563930774435e-1 7.551725266119e-1 4.587469544190e-1 5.001582315423e-1 1.910901880067e-1 4.868857874392e-1 4.752170619608e-2 3.012956836547e-2 7.003431538502e-3 2.954222688110e-2 4.637276566171e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996415920124e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.011892042380e-1 5.804370427175e-1 4.069119436261e-1 5.915895885265e-1 3.980902919662e-1 4.846702984768e-1 2.939468694313e-1 5.552115335089e-1 5.600590346713e-2 5.499429289405e-2 6.096883880459e-2 6.283043854432e-2 4.956967392258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984401759572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972384011333e-1 5.834227933736e-1 3.972389189912e-1 5.843363221554e-1 3.885482516163e-1 4.979808406754e-1 2.891507917303e-1 5.635339586053e-1 5.367187884007e-2 5.066529512178e-2 6.424717874868e-2 6.413796150050e-2 5.022916707995e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016983038104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917548854048e-1 5.096980060380e-1 4.581750324248e-1 7.575125105978e-1 4.595396302561e-1 4.960275893505e-1 1.929588373275e-1 4.874967176730e-1 4.747899962648e-2 3.133132511077e-2 7.238299434228e-3 3.084708991565e-2 4.692411494421e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989247721707e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803294949623e-1 5.176790399439e-1 4.570614785807e-1 7.503957287713e-1 4.327359485586e-1 4.956097375454e-1 1.816265800061e-1 5.113768136930e-1 4.700353533117e-2 3.045396160431e-2 3.931800222945e-3 3.434597962646e-2 4.669762286122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998882426967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759256705727e-1 5.203309148173e-1 4.440863112304e-1 7.530436953316e-1 4.537356453530e-1 5.029501553558e-1 1.796932993649e-1 5.013099492392e-1 4.660884275348e-2 3.501839547071e-2 3.500458653297e-3 3.420414705004e-2 4.847494177430e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009237697479e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957617987159e-1 5.095602928324e-1 4.282045624043e-1 7.489275055216e-1 4.721228449658e-1 5.156556081213e-1 1.874417095299e-1 4.857924878797e-1 4.659813475376e-2 3.471652712791e-2 6.337424944951e-3 2.903131914005e-2 4.908748154112e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974033277572e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920261208125e-1 5.842798881707e-1 4.094736938804e-1 5.708106218832e-1 3.800806055371e-1 5.376945939263e-1 2.987704072816e-1 5.229198097091e-1 4.962175946387e-2 5.639744838807e-2 6.764368958338e-2 5.372361093594e-2 5.059102799992e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018801907673e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979907244661e-1 5.063344878957e-1 4.624853303844e-1 7.680787724971e-1 4.509458810626e-1 4.984093523764e-1 1.806515767841e-1 4.922582144191e-1 4.816154713522e-2 3.167177936690e-2 4.520343087739e-3 3.041125361743e-2 4.688264458012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020676674750e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.012196556728e-1 5.046932117366e-1 4.676006408956e-1 7.602874299797e-1 4.620306859259e-1 4.729871917992e-1 1.837780977139e-1 5.060423708540e-1 4.542244911847e-2 2.700245615346e-2 5.386471024813e-3 3.560970064043e-2 4.861631323537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996408533998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928384891481e-1 5.825574341786e-1 3.960099689239e-1 5.914488068242e-1 4.119038306550e-1 5.314111003259e-1 3.050801196106e-1 4.965388225133e-1 5.019817512764e-2 6.371822046660e-2 6.013137168147e-2 5.749224947933e-2 5.707994506287e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033207518575e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154389571818e-1 4.982485261285e-1 4.679468746280e-1 7.537639396966e-1 4.811450354515e-1 4.948081354764e-1 1.985667030888e-1 4.629593305892e-1 4.763929391872e-2 2.958455597923e-2 1.151358121405e-2 2.558380818398e-2 4.600877703851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013334500453e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950552932602e-1 5.097184668103e-1 4.530353296645e-1 7.550840437114e-1 4.682603848360e-1 5.057695388595e-1 1.857493027715e-1 4.796192181025e-1 4.723496173206e-2 3.270620151256e-2 5.980313502610e-3 2.869311387716e-2 4.642833181272e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993996630302e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967120093328e-1 5.830303404538e-1 3.916477887586e-1 5.991674629269e-1 3.961885701478e-1 4.948704830549e-1 2.931686952584e-1 5.538307875722e-1 5.799325661921e-2 5.830551749047e-2 5.744103433176e-2 6.128039958994e-2 5.036028476493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979481932260e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962274360711e-1 5.842982110156e-1 4.067568939172e-1 5.663163178839e-1 3.916397100409e-1 4.982378403435e-1 2.960729565273e-1 5.597485594102e-1 5.140294820449e-2 4.701758563839e-2 6.841405349929e-2 6.450339695453e-2 4.884602275366e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012868779661e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901789426355e-1 5.114378868603e-1 4.619003652681e-1 7.479027217894e-1 4.667136173020e-1 4.972126395696e-1 1.974823654310e-1 4.784258255236e-1 4.776330305742e-2 3.045131335283e-2 8.371330707489e-3 2.935688870163e-2 4.567157946184e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997492034120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792327217261e-1 5.182144130956e-1 4.486390030963e-1 7.604483606050e-1 4.459758983110e-1 5.053592782984e-1 1.750046142820e-1 5.007243932201e-1 4.784036964397e-2 3.255728039421e-2 2.303229359774e-3 3.443736812205e-2 4.675510396557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999789600839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.821912656320e-1 5.166287920713e-1 4.438966976086e-1 7.560619070600e-1 4.484278153647e-1 5.013682191493e-1 1.785099806721e-1 5.068147171903e-1 4.563886211312e-2 3.353519196939e-2 2.897435039099e-3 3.489888230005e-2 4.891983466951e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994642964036e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781340799086e-1 5.197749494198e-1 4.378660604807e-1 7.474849923686e-1 4.456412698161e-1 5.065935769424e-1 1.812665326063e-1 5.097945438578e-1 4.570504570964e-2 3.351176701358e-2 2.959919791721e-3 3.567981594652e-2 5.023041017440e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015580325615e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946586796553e-1 5.098145950848e-1 4.521118542228e-1 7.519618606769e-1 4.888623188505e-1 5.029881179432e-1 1.906815726952e-1 4.644431503957e-1 4.650156825874e-2 3.227265617181e-2 8.505075212679e-3 2.649111855804e-2 4.628775788884e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011530337513e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984447836276e-1 5.076583127169e-1 4.527747466738e-1 7.378083674421e-1 4.738881976374e-1 5.005240322765e-1 1.967569515467e-1 4.812508603808e-1 4.634253223297e-2 3.402967361843e-2 7.808702520740e-3 2.703924803377e-2 4.720392880523e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024453186925e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001347466536e-1 5.045328186475e-1 4.664973346444e-1 7.705323306993e-1 4.555357936140e-1 4.777686931097e-1 1.817838826380e-1 5.054558071790e-1 4.643483702087e-2 2.653692661305e-2 5.769732759613e-3 3.452326964264e-2 4.894701370298e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986952257471e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937147791609e-1 5.867793640518e-1 3.878376269924e-1 5.590070899477e-1 4.278044462423e-1 5.422779820051e-1 3.022847914265e-1 5.049124490038e-1 4.695286292981e-2 6.423080775690e-2 6.879879677861e-2 4.965589581400e-2 5.269536536073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975373944244e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891188874175e-1 5.886836961449e-1 4.030323867195e-1 5.944405835344e-1 3.644876853833e-1 5.405522229674e-1 2.859912267242e-1 5.292408387577e-1 5.250271619031e-2 5.379698052839e-2 5.437327565535e-2 6.618368325847e-2 5.296976096238e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982563160821e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995523723706e-1 5.798613274304e-1 4.059721977522e-1 5.843428870956e-1 4.004579592098e-1 5.323920309581e-1 2.961850163474e-1 5.066937752809e-1 4.988223475591e-2 5.689944191243e-2 6.481797985946e-2 5.411134019217e-2 5.139459765611e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993405707714e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952477340197e-1 5.805612809702e-1 3.999827666025e-1 5.892221665300e-1 4.085673895470e-1 5.294760601021e-1 3.026959635139e-1 5.021895678810e-1 5.030812677098e-2 6.462450042317e-2 6.049783497157e-2 5.493979337183e-2 5.509252301041e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032110375738e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.177051012659e-1 4.962594231440e-1 4.648182408726e-1 7.789269710812e-1 4.637445229129e-1 4.752062526433e-1 1.744152113671e-1 5.012118891796e-1 4.698642200098e-2 2.667136639847e-2 6.076347897905e-3 3.194718810131e-2 4.814143887311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000170494201e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765415326051e-1 5.173352297847e-1 4.491254086859e-1 7.536726454342e-1 4.462088128595e-1 4.956976775294e-1 1.838023246488e-1 5.089307456189e-1 4.628044530424e-2 3.363167339019e-2 2.878766670287e-3 3.785638497039e-2 4.820884669926e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994568385481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799054023810e-1 5.172669223799e-1 4.583285730617e-1 7.461144688612e-1 4.376431718139e-1 4.929874228307e-1 1.859638234803e-1 5.102803717944e-1 4.683450923387e-2 3.179291303606e-2 4.557911078120e-3 3.601746009482e-2 4.687543543504e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011906837596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935421382105e-1 5.095319505369e-1 4.405346671765e-1 7.562149728805e-1 4.713521437091e-1 5.152093274114e-1 1.848728547317e-1 4.772232935943e-1 4.956419429128e-2 3.502356639198e-2 5.401162598346e-3 2.767339389695e-2 4.576317216698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009366684423e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971447877458e-1 5.082820668137e-1 4.412479871693e-1 7.596494261882e-1 4.626610497907e-1 5.156436003803e-1 1.796026446108e-1 4.828074754561e-1 4.985525797809e-2 3.365808732080e-2 4.732481452617e-3 2.854359481594e-2 4.553822470114e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974282688192e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.919153573377e-1 5.858118406277e-1 4.050032512290e-1 5.735960486067e-1 3.853809335049e-1 5.358189310068e-1 2.968991910721e-1 5.224913617077e-1 5.049198218080e-2 5.645222169385e-2 6.518971703634e-2 5.467422279075e-2 5.055762939744e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995701556324e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817604995012e-1 5.154278227673e-1 4.622164451840e-1 7.499029339937e-1 4.470133674768e-1 4.911709253902e-1 1.885341864414e-1 4.946057971471e-1 4.798410740692e-2 3.386534476837e-2 5.303971036632e-3 3.266538307532e-2 4.525077213522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997582688800e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839558972096e-1 5.147158212544e-1 4.512042428230e-1 7.581525699670e-1 4.552513022650e-1 4.915442138468e-1 1.814292909806e-1 4.986659175998e-1 4.630485712563e-2 3.132117780379e-2 4.677082618852e-3 3.365175783524e-2 4.670855747046e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000607656202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801798599514e-1 5.177035579620e-1 4.505546087821e-1 7.602112889201e-1 4.580837654270e-1 4.963153390118e-1 1.758599562247e-1 4.970269225609e-1 4.617504779146e-2 3.385526820582e-2 2.778777834856e-3 3.390498585429e-2 4.795827767588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996270310058e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828183605922e-1 5.168217495793e-1 4.543534810951e-1 7.630339788981e-1 4.446140337759e-1 4.970329153839e-1 1.722177935272e-1 5.013287239306e-1 4.770202744007e-2 3.507005232255e-2 1.899536439265e-3 3.277056910349e-2 4.660708796991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000766091417e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829561195597e-1 5.146528246407e-1 4.529087642419e-1 7.634026950327e-1 4.475558025224e-1 4.917332790735e-1 1.777017766811e-1 5.049350802255e-1 4.584229855625e-2 3.398107842985e-2 3.661253676800e-3 3.371043133389e-2 4.772468744213e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997866039426e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871346137702e-1 5.138824209663e-1 4.511554895873e-1 7.646416108990e-1 4.529643199696e-1 5.034277542151e-1 1.685627938852e-1 4.925134679382e-1 4.844184758332e-2 3.497718875188e-2 2.892687786265e-3 3.218032525290e-2 4.509151882110e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000902246712e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869641437321e-1 5.135636308141e-1 4.478330380770e-1 7.699677717969e-1 4.551724189489e-1 5.048726177429e-1 1.687981191338e-1 4.906982975449e-1 4.840830156086e-2 3.547002871068e-2 2.136122337690e-3 3.172792801723e-2 4.528982829481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992122093489e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802529909752e-1 5.169198713400e-1 4.514861008324e-1 7.466700152171e-1 4.465277901665e-1 5.020622565417e-1 1.885435557098e-1 4.945147831655e-1 4.878284081714e-2 3.541412206740e-2 3.759456395671e-3 3.166412268359e-2 4.552418757707e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013314038651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926957321791e-1 5.097449845984e-1 4.847027150775e-1 7.397312113128e-1 4.414503183656e-1 4.603505178778e-1 2.009120472238e-1 5.217669202774e-1 4.529357538793e-2 2.442685385599e-2 8.516925778954e-3 3.588415860528e-2 4.783807811013e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000077030601e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781012663034e-1 5.182176006560e-1 4.463636712017e-1 7.611923874099e-1 4.463757991174e-1 5.016637411104e-1 1.754814872391e-1 5.061696506051e-1 4.726992053929e-2 3.335546027387e-2 2.258593212318e-3 3.602200663949e-2 4.760544629300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993293068752e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803534126114e-1 5.187230870532e-1 4.472754619167e-1 7.463276178095e-1 4.477998903857e-1 4.996868440481e-1 1.831547473590e-1 5.055876619178e-1 4.710798907859e-2 3.289897634894e-2 4.067497246244e-3 3.291917592672e-2 4.739070705021e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014474730075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985846330075e-1 5.057498374365e-1 4.962834738857e-1 7.343749080879e-1 4.474302662884e-1 4.499538113301e-1 2.053879132614e-1 5.153012111350e-1 4.489236365447e-2 2.419994839646e-2 1.012098862517e-2 3.515657675606e-2 4.703879821060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994234356762e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768561952401e-1 5.186911931565e-1 4.500237087633e-1 7.422052034157e-1 4.425325666379e-1 5.033634103808e-1 1.919533799472e-1 5.017606716742e-1 4.835499296483e-2 3.508651618861e-2 4.791071386593e-3 3.276176349448e-2 4.585368351143e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991933328226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761758769055e-1 5.215511529994e-1 4.411540280485e-1 7.499099424613e-1 4.432522401105e-1 5.050474056375e-1 1.783341502610e-1 5.114394203814e-1 4.765779486252e-2 3.279566966032e-2 2.686286809572e-3 3.381992645685e-2 4.810943363120e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998284980134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753267191307e-1 5.204060566815e-1 4.502037775430e-1 7.507578308046e-1 4.390718572333e-1 4.996928281902e-1 1.801466320675e-1 5.134969717744e-1 4.730640001011e-2 3.235294080078e-2 2.792781911892e-3 3.864545214564e-2 4.808473184059e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024519439632e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061438160197e-1 5.003212692494e-1 4.859429510270e-1 7.657689016057e-1 4.523494263926e-1 4.586838349211e-1 1.855771491066e-1 5.077295082480e-1 4.543480348622e-2 2.534862418082e-2 8.315425002603e-3 3.560585289980e-2 4.729787749268e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995838810465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781542796945e-1 5.186287956363e-1 4.494062222707e-1 7.581807785968e-1 4.454799302663e-1 4.996278637034e-1 1.789328210398e-1 5.041070487651e-1 4.680290073380e-2 3.393884718307e-2 2.486923552290e-3 3.262060995444e-2 4.747178906812e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996231648911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831622949075e-1 5.163918338329e-1 4.493567747594e-1 7.606351479467e-1 4.499046704374e-1 5.003463526856e-1 1.756334937396e-1 4.986709388834e-1 4.765732777671e-2 3.350799470996e-2 3.137778555329e-3 3.139042715003e-2 4.643661352690e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002952028248e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841198652841e-1 5.150811727532e-1 4.558460845512e-1 7.516030574273e-1 4.472404518623e-1 4.975049014818e-1 1.799893439651e-1 5.032370862157e-1 4.821986091420e-2 3.282202106675e-2 3.841055936979e-3 3.700531319514e-2 4.644181359454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022049518160e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038628891745e-1 5.030491790618e-1 4.950366629333e-1 7.514327132209e-1 4.538991516424e-1 4.511986103821e-1 1.946347047726e-1 5.086213566727e-1 4.470365115158e-2 2.389242480482e-2 9.212306804713e-3 3.535136390788e-2 4.715450363090e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995068430119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812298183799e-1 5.167466238599e-1 4.513585405893e-1 7.525385791314e-1 4.449376704131e-1 5.024382008242e-1 1.811958169821e-1 4.999485579605e-1 4.817631280118e-2 3.473750820175e-2 3.603960337472e-3 3.199599648413e-2 4.616084415438e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996251676059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828641793701e-1 5.169979602789e-1 4.505070236544e-1 7.638767880981e-1 4.531434567838e-1 4.973681340299e-1 1.703773893596e-1 4.995925303175e-1 4.674549442643e-2 3.274793399146e-2 2.227335291253e-3 3.239454286785e-2 4.740890759011e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992413723561e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790028537082e-1 5.187978697093e-1 4.502207894160e-1 7.515665507444e-1 4.486871360278e-1 4.958698725013e-1 1.812232787200e-1 5.029955576299e-1 4.738564275009e-2 3.224309545233e-2 4.001816283226e-3 3.378828152563e-2 4.663097909235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996167074175e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804102303340e-1 5.166888216741e-1 4.654924706526e-1 7.459050637848e-1 4.465309896353e-1 4.867374045435e-1 1.919005298418e-1 4.961953200883e-1 4.784765991524e-2 3.389541058119e-2 6.154468796092e-3 3.323867053227e-2 4.517003379631e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011561326343e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938701684983e-1 5.087939556861e-1 4.800882716543e-1 7.498740876854e-1 4.495735113340e-1 4.616598569366e-1 1.935730549212e-1 5.134654993917e-1 4.498355388179e-2 2.549899703342e-2 8.096465177458e-3 3.430527621914e-2 4.777862792371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995994599610e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803077373603e-1 5.175525949653e-1 4.457440557811e-1 7.489638276306e-1 4.525881998328e-1 5.058340618995e-1 1.823750465236e-1 4.974724944300e-1 4.776690229421e-2 3.436244364850e-2 3.957036682238e-3 3.308186643821e-2 4.598833212363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997450484825e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808954127755e-1 5.174452465828e-1 4.472974038641e-1 7.679540656887e-1 4.502736107171e-1 5.038268362816e-1 1.697855021961e-1 4.977077242677e-1 4.843900400531e-2 3.375470073242e-2 1.946531194039e-3 3.185016158415e-2 4.627428493565e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001589107204e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760375833200e-1 5.198283000465e-1 4.537262816246e-1 7.567294410390e-1 4.485600257433e-1 4.925858725425e-1 1.822508510082e-1 5.044299967228e-1 4.619884058245e-2 3.562505068298e-2 3.456507232056e-3 3.417190003178e-2 4.798845662823e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003569087272e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847508501238e-1 5.145016390287e-1 4.540451213987e-1 7.562234840917e-1 4.547189810647e-1 4.911474369647e-1 1.799743890266e-1 5.015487327996e-1 4.611352983301e-2 3.262065688328e-2 4.060301203847e-3 3.639302335321e-2 4.747094150040e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994716309863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776436350751e-1 5.186808271937e-1 4.453596036195e-1 7.505587160983e-1 4.388471943571e-1 5.066321674451e-1 1.818416202145e-1 5.076864559020e-1 4.823345942406e-2 3.400072371068e-2 3.014730865817e-3 3.557529602593e-2 4.664187993092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017333570809e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972321650627e-1 5.076750858424e-1 4.396053980438e-1 7.629507059240e-1 4.710839154569e-1 5.121704200491e-1 1.834587444992e-1 4.809067019018e-1 4.837904419011e-2 3.412160161702e-2 5.280709290690e-3 2.714920046183e-2 4.731987846960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984434150841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889335678654e-1 5.875785691013e-1 3.881376340922e-1 5.825242503891e-1 3.882027669582e-1 5.497088931697e-1 2.944250332290e-1 5.218303744138e-1 5.188309085919e-2 5.943113555993e-2 6.134077700019e-2 5.698151897668e-2 5.345653922662e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018568925747e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.943104069674e-1 5.086092973568e-1 4.895940371726e-1 7.444890798177e-1 4.495145720003e-1 4.567588626913e-1 1.991510423280e-1 5.118529771683e-1 4.506314088663e-2 2.408232667621e-2 8.865431493409e-3 3.877359195857e-2 4.750415922948e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014136321320e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904587241514e-1 5.130518016527e-1 4.707467881741e-1 7.680560548127e-1 4.360468987716e-1 4.747822132181e-1 1.708896194033e-1 5.248666159611e-1 4.699994620803e-2 2.609306139578e-2 3.862076976353e-3 3.868712884265e-2 4.959539175208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977880960395e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944528110975e-1 5.864879346612e-1 3.773831943003e-1 5.810392216918e-1 3.948518379371e-1 5.501406759362e-1 2.912683869222e-1 5.222470836357e-1 5.013657067672e-2 6.120310939539e-2 6.339351121449e-2 5.167114225951e-2 5.360548066682e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015977282422e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958770185750e-1 5.077360499783e-1 4.462514437632e-1 7.571850568672e-1 4.787756950010e-1 5.055509007959e-1 1.899341108406e-1 4.742846155629e-1 4.676551272758e-2 3.372306303060e-2 6.798600495457e-3 2.622716656769e-2 4.686804821684e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012194758960e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929437516749e-1 5.089946541601e-1 4.624789691315e-1 7.589950235644e-1 4.611807576213e-1 4.960173078436e-1 1.883623003594e-1 4.820837986725e-1 4.818604179956e-2 3.106378379103e-2 7.798217407552e-3 2.857085814946e-2 4.551929478451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995328926717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784194031532e-1 5.188410552260e-1 4.407413932330e-1 7.525616531530e-1 4.534722361975e-1 5.031792910193e-1 1.774839552209e-1 5.054988311697e-1 4.597807301952e-2 3.310860426441e-2 2.862246113305e-3 3.408210461571e-2 4.910008033140e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995284840727e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802137436788e-1 5.173912813727e-1 4.411522605828e-1 7.525745294841e-1 4.605054612512e-1 5.025149459819e-1 1.800771683717e-1 4.975854821219e-1 4.549307991723e-2 3.337383325374e-2 4.109344726383e-3 3.213891796105e-2 4.815479202360e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014937609754e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008411328229e-1 5.068194861171e-1 4.619751297640e-1 7.501452401990e-1 4.640699016190e-1 5.080390750492e-1 1.859179145385e-1 4.748366883283e-1 4.961684116143e-2 3.518518279439e-2 5.968623639029e-3 2.690433397108e-2 4.461805975035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038792938981e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128220597930e-1 5.028126216612e-1 4.796605082952e-1 7.592948340801e-1 4.974772861351e-1 4.880978280728e-1 1.877733979885e-1 4.505326216417e-1 4.813130216360e-2 2.892707195557e-2 1.300516884650e-2 2.459348008470e-2 4.566475826364e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974540389820e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968565563985e-1 5.871208959740e-1 4.186539923591e-1 5.493080659334e-1 3.967538353611e-1 5.055246545692e-1 2.902550718295e-1 5.541983309837e-1 4.988158554869e-2 4.313629929236e-2 7.129953499666e-2 6.394260857694e-2 4.760895799710e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996449657123e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.981165396786e-1 5.825168436652e-1 3.780025619009e-1 6.081441886342e-1 4.066463028181e-1 5.102192738038e-1 2.881717100042e-1 5.397235859113e-1 6.082150347797e-2 6.583343035564e-2 5.065100424084e-2 5.774695601309e-2 4.985575661932e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023909946369e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018126818716e-1 5.054613932092e-1 4.612860531218e-1 7.622173569969e-1 4.543071175372e-1 5.054238725997e-1 1.769197863991e-1 4.918514736096e-1 4.937275398871e-2 3.455441916173e-2 3.178291105652e-3 3.004969967402e-2 4.747504709357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990352511152e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017093262798e-1 5.801317869346e-1 4.112970160714e-1 5.919251258177e-1 3.769580124667e-1 5.304697126079e-1 2.973574938278e-1 5.222812455695e-1 5.233945053225e-2 5.430978557797e-2 5.867282105039e-2 5.978863277980e-2 5.311210163579e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981363024705e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913527751973e-1 5.863927223460e-1 3.821011109846e-1 5.579034964988e-1 4.264119412740e-1 5.421706614628e-1 3.055954226136e-1 5.047455690695e-1 4.671824572219e-2 6.500416643275e-2 6.766013752117e-2 5.113666856078e-2 5.417010702179e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019667982148e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.015068494145e-1 5.046763652227e-1 4.618594702501e-1 7.704804709239e-1 4.545440900795e-1 4.796676136500e-1 1.762208223407e-1 5.082835580024e-1 4.634346287381e-2 2.719045926921e-2 4.642692166950e-3 3.518136538295e-2 4.907076257172e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994960543488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799867283728e-1 5.167303813292e-1 4.570998680530e-1 7.549441790885e-1 4.413697920888e-1 4.947400112421e-1 1.794006840675e-1 5.061435084078e-1 4.748906923226e-2 3.071825710707e-2 3.384683457656e-3 3.641987548015e-2 4.653350556060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977500603887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893384408511e-1 5.894081911668e-1 3.947067626681e-1 5.511648358780e-1 4.193367645877e-1 5.436479598802e-1 2.964673245111e-1 5.156828610628e-1 4.688663414450e-2 5.928641301057e-2 7.002038890389e-2 4.972313720866e-2 5.183089001378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998096399467e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.015859753327e-1 5.794783197300e-1 3.935984872168e-1 6.059330753959e-1 3.950080741052e-1 5.355440544970e-1 2.904852523793e-1 5.140530802506e-1 5.209326888507e-2 5.975688461015e-2 5.482576929879e-2 5.901329701336e-2 5.672086075219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019143570806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.019768772106e-1 5.035118331140e-1 4.872035837684e-1 7.605927044118e-1 4.512598557579e-1 4.557865710385e-1 1.857947208654e-1 5.125335930240e-1 4.545929181976e-2 2.546386915317e-2 6.556698529883e-3 3.506061048483e-2 4.794336162814e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995308689651e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851917519916e-1 5.155147001678e-1 4.520242692581e-1 7.533738943470e-1 4.495474924115e-1 4.952802466478e-1 1.783485741462e-1 5.033959952364e-1 4.667411727005e-2 3.179290819761e-2 3.620480403716e-3 3.354497666463e-2 4.699928290815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975313793819e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871740859811e-1 5.908448470645e-1 4.064356672237e-1 5.573040386819e-1 3.927775215021e-1 5.371330205608e-1 2.993615002998e-1 5.258725092682e-1 4.836980245197e-2 5.702981390508e-2 6.847144561804e-2 5.376407033930e-2 5.077547092252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027152059776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.030112197367e-1 5.074531574570e-1 4.311249152137e-1 7.746198453502e-1 5.056792025803e-1 5.217499183378e-1 1.717636933625e-1 4.518566237581e-1 4.908904141515e-2 3.238580092142e-2 8.792560288924e-3 2.312470890339e-2 4.650137245122e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995764723811e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788899147372e-1 5.174425227918e-1 4.557569885344e-1 7.473782550717e-1 4.406836257929e-1 5.065447379332e-1 1.844966087940e-1 4.981531235436e-1 4.987474251643e-2 3.614487990869e-2 2.916222371714e-3 3.225345427931e-2 4.522964753591e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989868030612e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781081652963e-1 5.187429448324e-1 4.478664691612e-1 7.530008326400e-1 4.432143504756e-1 5.035531128522e-1 1.768499324647e-1 5.053616740110e-1 4.755050330988e-2 3.301088661344e-2 2.893379594081e-3 3.321030549788e-2 4.650547386284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035547857475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186351731056e-1 4.966200838973e-1 4.784490732798e-1 7.460452180643e-1 4.854201317200e-1 4.837316026689e-1 2.044390584329e-1 4.628589501852e-1 4.765366770535e-2 2.591114229543e-2 1.383467253245e-2 2.749393522195e-2 4.445514836536e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985467578153e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.837957317497e-1 5.878478187922e-1 3.868646115400e-1 5.882553976051e-1 3.971712681146e-1 5.379134394165e-1 3.022266533054e-1 5.128952969344e-1 5.063188498189e-2 6.323542907718e-2 5.796551758985e-2 5.880759884093e-2 5.785693020537e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021538019998e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037265987064e-1 5.038128790734e-1 4.702452495981e-1 7.633756967249e-1 4.585890938285e-1 4.716661229237e-1 1.819143449662e-1 5.061019299377e-1 4.596883241825e-2 2.696849006253e-2 5.234727482391e-3 3.514078294968e-2 4.879327132618e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017219800644e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989841583928e-1 5.053509425110e-1 4.670117930947e-1 7.557237893106e-1 4.465106594089e-1 4.929149672710e-1 1.917081771425e-1 4.970097007678e-1 4.794282341774e-2 3.068438053143e-2 6.099350018646e-3 3.133149076913e-2 4.594756800776e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011089712375e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919210793166e-1 5.096143625590e-1 4.600999145237e-1 7.503382591100e-1 4.508856370382e-1 4.944355891112e-1 1.977653313828e-1 4.925675439197e-1 4.784894024580e-2 3.079259980749e-2 7.860168946637e-3 3.098503486867e-2 4.597525154559e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991711932122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990609645372e-1 5.795271446529e-1 4.067646535985e-1 5.795334222893e-1 3.984858438757e-1 4.740525363636e-1 3.025488779207e-1 5.645583707840e-1 5.276076029089e-2 4.807870352874e-2 6.855015176668e-2 6.668730817682e-2 5.110319433652e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995040273564e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052844167771e-1 5.768643832810e-1 3.941245739980e-1 6.055433166338e-1 4.069770542429e-1 4.754132740686e-1 2.934047543528e-1 5.528815128035e-1 5.639497639578e-2 5.517630113780e-2 5.937216724814e-2 6.251498648448e-2 5.108855614048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008740159773e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.930025096458e-1 5.091769156441e-1 4.583348454212e-1 7.510768115255e-1 4.489585303714e-1 4.983781437988e-1 1.949588872944e-1 4.908908746607e-1 4.838622874223e-2 3.277421175557e-2 6.387108243389e-3 3.076615838571e-2 4.564893428407e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014629207987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884248348504e-1 5.134442361573e-1 4.704236392275e-1 7.544251288099e-1 4.455285633665e-1 4.759121444837e-1 1.852713133939e-1 5.190423017090e-1 4.586807088006e-2 2.584465848776e-2 5.755655447174e-3 3.577362498243e-2 4.891503619195e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998451671445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760257482748e-1 5.202382745141e-1 4.321217297076e-1 7.548366082687e-1 4.493205672430e-1 5.114748091077e-1 1.804963894084e-1 5.062424069984e-1 4.716445313699e-2 3.402728624585e-2 3.010611688763e-3 3.489976954837e-2 4.859301730201e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994721206199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766382220340e-1 5.199051690185e-1 4.474801469981e-1 7.513569779078e-1 4.436922102155e-1 4.990512719234e-1 1.817382448152e-1 5.078822707439e-1 4.649419240778e-2 3.367954759926e-2 3.757469832729e-3 3.455064867451e-2 4.849483402851e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018045127065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971749193959e-1 5.068840318488e-1 4.677753872280e-1 7.619789798853e-1 4.475085152729e-1 4.780539487566e-1 1.831365917992e-1 5.139652564062e-1 4.606317210873e-2 2.642006468502e-2 5.612955755132e-3 3.487466840208e-2 4.859663552144e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994448169589e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777414622998e-1 5.195913619847e-1 4.471241414411e-1 7.537013875438e-1 4.441954383479e-1 5.062530283149e-1 1.771825942398e-1 5.039223460563e-1 4.815861649506e-2 3.398026301231e-2 2.400203919627e-3 3.338444235152e-2 4.681288358236e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992979371111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762355281368e-1 5.197250112276e-1 4.459082482455e-1 7.513909508279e-1 4.389569917504e-1 5.032894886603e-1 1.799704372158e-1 5.125264324689e-1 4.750118829965e-2 3.331411155110e-2 2.739869486655e-3 3.390605602554e-2 4.751505721441e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998046442711e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790823166545e-1 5.176539758084e-1 4.494272017017e-1 7.617576006128e-1 4.456888715771e-1 5.004880131899e-1 1.750703950943e-1 5.044486504891e-1 4.691600316913e-2 3.306515679218e-2 2.360477081935e-3 3.469961432931e-2 4.738816621086e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997357211342e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816375989084e-1 5.169067398817e-1 4.457453405632e-1 7.621069797137e-1 4.432450786213e-1 5.056556257429e-1 1.711381574353e-1 5.075784843366e-1 4.675239930137e-2 3.266935103056e-2 1.741536919141e-3 3.427408454525e-2 4.790583434214e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020167567449e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998079786619e-1 5.053159358425e-1 4.668766543760e-1 7.584079413942e-1 4.623454762133e-1 5.014036382371e-1 1.837607892515e-1 4.783710881679e-1 4.953892669952e-2 3.514093009921e-2 6.002168660103e-3 2.804977824205e-2 4.514626160342e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993504447630e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771078903181e-1 5.184399891063e-1 4.365398298731e-1 7.514140733689e-1 4.573866340637e-1 5.115156639309e-1 1.823469305433e-1 4.943641996168e-1 4.696362229408e-2 3.589426771419e-2 3.489786879449e-3 3.087090847879e-2 4.717065144183e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017820008896e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990917965224e-1 5.058635430774e-1 4.527916339660e-1 7.508008383760e-1 4.840612655210e-1 5.072339792016e-1 1.911698328296e-1 4.656790087499e-1 4.757449487531e-2 3.314373610894e-2 7.244825342612e-3 2.737795413255e-2 4.578710019251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995337172943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004769983851e-1 5.810602497682e-1 3.856138633143e-1 6.077410681302e-1 3.943180987943e-1 5.114964113576e-1 2.925633792539e-1 5.405303549005e-1 6.072124656469e-2 6.546559682486e-2 5.192073634099e-2 5.308181075800e-2 5.034735855067e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014824526600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951234893807e-1 5.098178085091e-1 4.612357010096e-1 7.539978134353e-1 4.606891086985e-1 5.027926406935e-1 1.839631191272e-1 4.851730636664e-1 4.805324824646e-2 3.378636629687e-2 5.865192619286e-3 2.761428530132e-2 4.671268961583e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984713098198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928962062444e-1 5.842526429657e-1 4.048667105502e-1 5.807390582955e-1 3.969273183393e-1 5.050142834544e-1 2.905132709855e-1 5.491229006589e-1 5.490412452929e-2 5.480534578127e-2 6.162073881358e-2 6.177750839513e-2 4.727298918522e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993486502508e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.039659563820e-1 5.796558466441e-1 4.120740825776e-1 5.917392501514e-1 3.908527350561e-1 5.053167063308e-1 2.888113898706e-1 5.431394171661e-1 5.528245237260e-2 5.616162845544e-2 6.099698322165e-2 5.774732109366e-2 4.774273318640e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018376041202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005031690061e-1 5.041940243212e-1 4.601532085978e-1 7.536285998060e-1 4.832550300502e-1 4.985975078498e-1 1.914588382313e-1 4.661405023085e-1 4.713325773758e-2 3.133286726338e-2 8.041081567588e-3 2.824602401141e-2 4.569193045153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993274061250e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828926372819e-1 5.164884357400e-1 4.494095938524e-1 7.571437802656e-1 4.433590236262e-1 5.016677981511e-1 1.741901759127e-1 5.074855029762e-1 4.720539905423e-2 3.128463565761e-2 2.634998846829e-3 3.235955135375e-2 4.715252853155e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993877874361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798665796295e-1 5.175421964143e-1 4.381646432329e-1 7.535444863884e-1 4.514971361248e-1 5.059613145427e-1 1.798792160774e-1 5.039226912311e-1 4.599445606057e-2 3.280507750225e-2 3.032617222194e-3 3.312496458017e-2 4.854249535520e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994916188885e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809548869014e-1 5.180409246905e-1 4.416572978035e-1 7.536785314180e-1 4.536468687495e-1 5.030293981807e-1 1.766230410953e-1 5.034889615014e-1 4.582311037629e-2 3.303818451617e-2 2.916915090490e-3 3.313988816952e-2 4.887818039212e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994336956639e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797844140558e-1 5.177385249757e-1 4.489136172717e-1 7.555474945151e-1 4.442538677477e-1 5.055882546617e-1 1.762973433452e-1 5.020480423345e-1 4.811034026133e-2 3.364110447645e-2 2.633008497093e-3 3.330003864949e-2 4.648090584749e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994233477797e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836253285276e-1 5.158444565342e-1 4.494159254228e-1 7.604668717578e-1 4.452662664454e-1 4.983557852876e-1 1.727766048109e-1 5.072973063522e-1 4.653252491633e-2 3.197047820894e-2 2.355565828716e-3 3.264636235170e-2 4.768000135230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995489601724e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822420426169e-1 5.167338629461e-1 4.449230194540e-1 7.600898602101e-1 4.491367488080e-1 5.066712085788e-1 1.721098366213e-1 5.027205049153e-1 4.744516581468e-2 3.224968143176e-2 1.883722285864e-3 3.211010115523e-2 4.717384688560e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994839163120e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802608823808e-1 5.170070558361e-1 4.476966440859e-1 7.572747847146e-1 4.460960189053e-1 5.037901985469e-1 1.767061235812e-1 5.025167857557e-1 4.772401907102e-2 3.299761146990e-2 2.289578356948e-3 3.372826468606e-2 4.675119572963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018379140771e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987312294518e-1 5.075836518911e-1 4.751215220338e-1 7.610346295788e-1 4.496603097698e-1 4.695119237423e-1 1.799223539626e-1 5.148848124553e-1 4.558497958703e-2 2.563678786490e-2 4.826142767170e-3 3.661448446614e-2 4.926631320035e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997413508458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780080394990e-1 5.186799152055e-1 4.458315734670e-1 7.545618285574e-1 4.487884532339e-1 5.059908086662e-1 1.784854376504e-1 5.025631512033e-1 4.806993708691e-2 3.344673113396e-2 2.658420407833e-3 3.377558967719e-2 4.655362266933e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995818745037e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813218734091e-1 5.167615021100e-1 4.494159497187e-1 7.592437682790e-1 4.437741374454e-1 5.029085667516e-1 1.749763785704e-1 5.035084466081e-1 4.802760856163e-2 3.385115433385e-2 2.330192408692e-3 3.306184721089e-2 4.663731962935e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019678134506e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983743246435e-1 5.073753419511e-1 4.478351732444e-1 7.632178388601e-1 4.808533365910e-1 5.045098340803e-1 1.802408255046e-1 4.756804034746e-1 4.767382154556e-2 3.373372533127e-2 5.207260950429e-3 2.780545364986e-2 4.717079467982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993181110839e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983803879109e-1 5.837581724800e-1 3.923694319640e-1 5.852258912832e-1 4.075938651115e-1 5.393255910092e-1 2.910048333319e-1 5.123627123764e-1 4.929430637942e-2 6.194364099339e-2 6.125861330700e-2 5.657650953526e-2 5.408715515668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997307837477e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767983029975e-1 5.186737326048e-1 4.496969426566e-1 7.581246105224e-1 4.432589292426e-1 4.996424907572e-1 1.798127474781e-1 5.053320174108e-1 4.751207553422e-2 3.383533671552e-2 2.437867997299e-3 3.512475095144e-2 4.705803260815e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007839882860e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889392673726e-1 5.133242935599e-1 4.655430525569e-1 7.584788689599e-1 4.412284412795e-1 4.753635378971e-1 1.805312712568e-1 5.228261615689e-1 4.602367162353e-2 2.596106841629e-2 5.021551462432e-3 3.522018215683e-2 4.937851474893e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975439981734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926224752164e-1 5.881042542161e-1 3.899759927569e-1 5.841198074298e-1 3.858319295945e-1 5.489651566227e-1 2.804738563052e-1 5.267422053881e-1 5.039383133451e-2 5.762533065428e-2 6.064878285244e-2 5.748231916622e-2 5.245404019691e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036228725116e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.146882696925e-1 4.985888149640e-1 4.719122364551e-1 7.737891448616e-1 4.719087011217e-1 4.732214540312e-1 1.771573962540e-1 4.949636221609e-1 4.636479278842e-2 2.713994899343e-2 8.376026886746e-3 2.946356768049e-2 4.865474922639e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020822713559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953619126293e-1 5.089662231825e-1 4.473463188400e-1 7.702262977125e-1 4.670767008581e-1 5.015757969837e-1 1.733317679073e-1 4.913662329982e-1 4.740818797020e-2 3.629789848969e-2 4.332389199942e-3 2.961759438971e-2 4.791539239756e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005885056544e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832322370828e-1 5.137167866874e-1 4.443293651843e-1 7.744348403452e-1 4.529783538675e-1 5.001469316685e-1 1.711149322347e-1 5.000997517416e-1 4.660977309291e-2 3.435589206838e-2 1.559356088237e-3 3.563568957150e-2 4.767114691045e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000212372285e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789897908236e-1 5.166988518815e-1 4.478513509603e-1 7.538018969766e-1 4.538706809895e-1 4.988034042744e-1 1.818870612103e-1 5.002824156519e-1 4.666041909617e-2 3.516524892757e-2 2.688958169350e-3 3.593968240994e-2 4.757261091359e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993121008458e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780549600739e-1 5.192614349458e-1 4.468665790475e-1 7.525118481711e-1 4.437095547077e-1 5.078051443027e-1 1.785353120998e-1 5.008589926759e-1 4.902853093895e-2 3.375818905868e-2 2.390671152876e-3 3.418690027607e-2 4.615289100715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985825197469e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902484608799e-1 5.865976410069e-1 3.868610088735e-1 5.842680566274e-1 3.969409102045e-1 5.467707354542e-1 2.919550872082e-1 5.192491382622e-1 4.989024938835e-2 6.194814233760e-2 6.197909556950e-2 5.493523967051e-2 5.418143198646e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981031899075e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944573061344e-1 5.852924694218e-1 3.930227323263e-1 5.862675175525e-1 3.889696970461e-1 5.442926298009e-1 2.878057145167e-1 5.211668157383e-1 5.077247341458e-2 5.809908691678e-2 6.147595288255e-2 5.699863930973e-2 5.241086401470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013468325048e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934338792869e-1 5.104489063504e-1 4.729941668995e-1 7.580199984198e-1 4.457578228022e-1 4.690071206897e-1 1.834342963841e-1 5.192582110675e-1 4.592493892031e-2 2.551058246632e-2 5.657623035879e-3 3.518968486778e-2 4.883109385724e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996969340822e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803383968444e-1 5.173117236946e-1 4.479519052388e-1 7.562381123296e-1 4.477957618828e-1 5.031101773592e-1 1.775487332952e-1 5.029059813420e-1 4.774975639969e-2 3.310538559832e-2 2.452750498150e-3 3.372413316385e-2 4.673652317564e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997238449620e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789433877484e-1 5.188674719932e-1 4.414214346933e-1 7.562836864913e-1 4.444326654359e-1 5.079179254932e-1 1.763859651770e-1 5.090069667485e-1 4.716193058542e-2 3.293261048719e-2 2.029470158050e-3 3.342185206296e-2 4.843308254508e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011781729559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917351530976e-1 5.107607682928e-1 4.424165673040e-1 7.540430151720e-1 4.756519950612e-1 5.112023320477e-1 1.849000736755e-1 4.800165099306e-1 4.763587504873e-2 3.333283278825e-2 5.751758631174e-3 2.743110022013e-2 4.690374828895e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994586757118e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798083733748e-1 5.179602044158e-1 4.494570733662e-1 7.552529047683e-1 4.402369496456e-1 5.068614673011e-1 1.760500833894e-1 5.046065141392e-1 4.844472357704e-2 3.353051353294e-2 2.481647227882e-3 3.338345513059e-2 4.651284724867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994560894775e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833119871880e-1 5.170352379739e-1 4.417128837745e-1 7.512002050100e-1 4.569382082778e-1 5.015347072930e-1 1.792402081452e-1 5.003865740090e-1 4.545069421336e-2 3.290577420630e-2 3.537769008237e-3 3.266253482463e-2 4.864411085092e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975418110833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943998218892e-1 5.871418038523e-1 4.297441404753e-1 5.499070720862e-1 3.849026582707e-1 4.973118193889e-1 2.941707247021e-1 5.609337086422e-1 5.011977724759e-2 4.366246226238e-2 7.190251559730e-2 6.438265921116e-2 4.683894720733e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017834587887e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912425179814e-1 5.134500642558e-1 4.670477958530e-1 7.581057155898e-1 4.701901035660e-1 4.954390448592e-1 1.818141681314e-1 4.790897332065e-1 4.749393173659e-2 3.225554913681e-2 7.011619550039e-3 2.774193887983e-2 4.695240514116e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998446699769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.778051591188e-1 5.193775192517e-1 4.472362051001e-1 7.579402326808e-1 4.453243412821e-1 5.038879408572e-1 1.767026925333e-1 5.060991963679e-1 4.769846409139e-2 3.389123803909e-2 2.464784083896e-3 3.256367716533e-2 4.745524919765e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002152501900e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829262762007e-1 5.147388632624e-1 4.567271999717e-1 7.599508605025e-1 4.433666891622e-1 4.964821669369e-1 1.816286394531e-1 5.021805138437e-1 4.747094336355e-2 3.355118343933e-2 3.812744994952e-3 3.321517097967e-2 4.610124978937e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995347691997e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787317267962e-1 5.177392661140e-1 4.440083177388e-1 7.542120500852e-1 4.541863928444e-1 5.040154221732e-1 1.802442865886e-1 4.969636818991e-1 4.718306202730e-2 3.497717306407e-2 3.223845555665e-3 3.292888489866e-2 4.693358221135e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020513208957e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961095316342e-1 5.071943927763e-1 4.636752958934e-1 7.733716027807e-1 4.511387323836e-1 5.021995751301e-1 1.752385170030e-1 4.884190021684e-1 4.967408139780e-2 3.348590163131e-2 5.117623459237e-3 2.902098319760e-2 4.586796950098e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002034665500e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838033746246e-1 5.155934881028e-1 4.535098094121e-1 7.641484063749e-1 4.421469962534e-1 5.057972742982e-1 1.708423402633e-1 5.004669459018e-1 4.946813194351e-2 3.660581016471e-2 1.695868413101e-3 3.250638705746e-2 4.544983269063e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997326841937e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770900346906e-1 5.188850165365e-1 4.509416922871e-1 7.550249008273e-1 4.483000058957e-1 4.968628254559e-1 1.788338005387e-1 5.061909189211e-1 4.647269126297e-2 3.458298693722e-2 3.305985339320e-3 3.310147263610e-2 4.773451060832e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016561656600e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933442489412e-1 5.097990998664e-1 4.459247621462e-1 7.599084438266e-1 4.778972634950e-1 5.080938340076e-1 1.818868259161e-1 4.781800306843e-1 4.781603653830e-2 3.388751363806e-2 5.589163413116e-3 2.707940235036e-2 4.715503177712e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999258253338e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819980219977e-1 5.167184931772e-1 4.456313199950e-1 7.643756278259e-1 4.506767824889e-1 5.008113038291e-1 1.727820277546e-1 5.028342146288e-1 4.671366396632e-2 3.342022486226e-2 1.798295100631e-3 3.347603662846e-2 4.802224108363e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997808331325e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839708619750e-1 5.148563185894e-1 4.437868301412e-1 7.649211198191e-1 4.525961811492e-1 5.017942006444e-1 1.722466218611e-1 5.015845834764e-1 4.657132617226e-2 3.284731328864e-2 2.296834955109e-3 3.296692289044e-2 4.736921636288e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997739240111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811239621163e-1 5.167730382061e-1 4.474021278738e-1 7.539890869758e-1 4.431606197016e-1 5.026879196325e-1 1.805245669762e-1 5.083429609186e-1 4.737701510004e-2 3.151892856685e-2 3.093406842113e-3 3.458876411902e-2 4.715684308173e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988430229178e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941596751314e-1 5.851896239739e-1 3.949962906629e-1 5.936370696115e-1 3.864977011874e-1 5.412731225972e-1 2.876179981491e-1 5.224287873038e-1 5.108151356764e-2 5.967270169342e-2 5.831322489221e-2 5.931207505999e-2 5.425044534715e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975275599076e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942592825063e-1 5.863428375951e-1 3.807545404225e-1 5.812887917957e-1 3.980443287823e-1 5.511302847838e-1 2.833072472516e-1 5.231321347998e-1 4.876039084532e-2 6.039648941703e-2 6.349311620988e-2 5.170777844973e-2 5.265837621668e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013992258015e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915511455101e-1 5.106804088308e-1 4.625916606309e-1 7.670381795468e-1 4.485092156620e-1 4.793772032511e-1 1.763119696440e-1 5.170634349756e-1 4.629696338408e-2 2.632478974514e-2 4.211269484306e-3 3.454276128410e-2 4.949325606569e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996427159433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766875835844e-1 5.190882586761e-1 4.514819347222e-1 7.513454446866e-1 4.418014248392e-1 4.989384930227e-1 1.815063854404e-1 5.087180322372e-1 4.741261346746e-2 3.475152466645e-2 2.991502618671e-3 3.468924167796e-2 4.701471979374e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022218591199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995651275669e-1 5.066253528274e-1 4.662765437495e-1 7.636564026811e-1 4.569361634807e-1 4.761902745735e-1 1.782585353050e-1 5.111664398427e-1 4.607238670976e-2 2.621036387698e-2 4.230569705670e-3 3.711463037854e-2 4.991580050168e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017140798315e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963425685260e-1 5.088773282832e-1 4.445196407133e-1 7.645487767707e-1 4.703854950146e-1 5.093607966276e-1 1.773130935921e-1 4.833777017139e-1 4.876281520558e-2 3.354267260694e-2 3.915567721986e-3 2.908866032262e-2 4.710568121620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997139773328e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788528676990e-1 5.176048206984e-1 4.498435198595e-1 7.611030757623e-1 4.403876379298e-1 5.044904756969e-1 1.769470611266e-1 5.041165132689e-1 4.839964476623e-2 3.423855890200e-2 2.253142332834e-3 3.285415726606e-2 4.604829801941e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997709400441e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781108707929e-1 5.183602327717e-1 4.424442106183e-1 7.629141430194e-1 4.480243330338e-1 5.034971936776e-1 1.725059992142e-1 5.077253527072e-1 4.685367851110e-2 3.470016354171e-2 1.689553363462e-3 3.274660636520e-2 4.813706282460e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983226519012e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861596344409e-1 5.873758485255e-1 3.957985738794e-1 5.848261521888e-1 3.865296240743e-1 5.387374344209e-1 2.970372521140e-1 5.220081375226e-1 5.120272275890e-2 6.062562954585e-2 6.001925095318e-2 5.884146205823e-2 5.406479652975e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014513379769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961072584964e-1 5.082891534765e-1 4.529757234801e-1 7.524225176074e-1 4.690865830623e-1 5.010601196459e-1 1.858799605497e-1 4.859364935865e-1 4.746567338497e-2 3.286175511586e-2 5.644373393660e-3 2.928700088462e-2 4.749676708474e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992674870806e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774683669576e-1 5.193985387968e-1 4.456227311172e-1 7.549657260751e-1 4.448272797341e-1 5.051994646092e-1 1.778520315471e-1 5.043732656225e-1 4.789494828637e-2 3.314426700072e-2 2.577690113534e-3 3.266427643856e-2 4.668628450739e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993419968692e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765204760487e-1 5.190414282759e-1 4.495390739013e-1 7.537173378574e-1 4.364939030766e-1 5.024718447359e-1 1.805304333710e-1 5.116765074166e-1 4.791217036797e-2 3.260626392013e-2 2.694681011420e-3 3.329382833481e-2 4.692202037426e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017519799852e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.974422394379e-1 5.073770183947e-1 4.454453658652e-1 7.569253570215e-1 4.787779449757e-1 5.074967421017e-1 1.849944807286e-1 4.776794434070e-1 4.745202517151e-2 3.359915329875e-2 6.317518313245e-3 2.693070268291e-2 4.708180845300e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977022485794e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877950542223e-1 5.879329056053e-1 3.829105002756e-1 5.729603913791e-1 4.019469369717e-1 5.495599156344e-1 2.943894953309e-1 5.195664724597e-1 4.909338829575e-2 6.077542510506e-2 6.510411233516e-2 5.298207726543e-2 5.200581091389e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014699820716e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924181346522e-1 5.109206830410e-1 4.653353448372e-1 7.580365588798e-1 4.475309919083e-1 4.805046770545e-1 1.802535252318e-1 5.176732904232e-1 4.625602012311e-2 2.624891740643e-2 5.157767384408e-3 3.547037794079e-2 4.889353183289e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997135650922e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796413020361e-1 5.182084344248e-1 4.427225123999e-1 7.556961967341e-1 4.425327650389e-1 5.067995655499e-1 1.796635873372e-1 5.055369526421e-1 4.814648697165e-2 3.305650408384e-2 3.102012023495e-3 3.483331756817e-2 4.719601411230e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994077621863e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792671390693e-1 5.182661282082e-1 4.438232579129e-1 7.590561073149e-1 4.492506931206e-1 5.070679254030e-1 1.730453323900e-1 5.030162242802e-1 4.738433567375e-2 3.231052180651e-2 2.035509438339e-3 3.238122436934e-2 4.717322287592e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000353941876e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819825629683e-1 5.165378668700e-1 4.508702623936e-1 7.555035645818e-1 4.483344478404e-1 4.985053518232e-1 1.803371515472e-1 5.047333917581e-1 4.659988401219e-2 3.223259541783e-2 3.388922384834e-3 3.354522705113e-2 4.778271322722e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999202725972e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829213786807e-1 5.155272235298e-1 4.547615750680e-1 7.545273164884e-1 4.445013269326e-1 4.941689722040e-1 1.808271409715e-1 5.065839571718e-1 4.710430381980e-2 3.197334246485e-2 4.043395853309e-3 3.521341951435e-2 4.704937327252e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017433525202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.992944583580e-1 5.057937536580e-1 4.893203919041e-1 7.432799333094e-1 4.504265612203e-1 4.545774363037e-1 1.972312432439e-1 5.162019615706e-1 4.470871833549e-2 2.430715558078e-2 8.463713037265e-3 3.614807520986e-2 4.768012347071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992319429776e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799613581887e-1 5.180202260822e-1 4.408905596770e-1 7.512391956999e-1 4.495129597427e-1 5.031093751357e-1 1.784710243131e-1 5.062553973655e-1 4.587891936792e-2 3.267604782326e-2 2.646536523156e-3 3.452988001450e-2 4.912794984208e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995176209187e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814954741273e-1 5.171467605571e-1 4.502624276639e-1 7.600908254697e-1 4.433457740709e-1 5.020779609021e-1 1.726715195179e-1 5.063810581852e-1 4.756653065993e-2 3.174275717716e-2 2.343785533433e-3 3.307858887755e-2 4.697274644481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997816563111e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838883375197e-1 5.146955579082e-1 4.556811702568e-1 7.548127495721e-1 4.480200504644e-1 4.953997620467e-1 1.813807922699e-1 5.007211606651e-1 4.730377787580e-2 3.117656043585e-2 4.311232858697e-3 3.427537878184e-2 4.615003245620e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996853337926e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834667492286e-1 5.156364257106e-1 4.496238438109e-1 7.534361817789e-1 4.483349351644e-1 4.981394800723e-1 1.813211542566e-1 5.049545430123e-1 4.664371811686e-2 3.057254078470e-2 4.357145750561e-3 3.328422742079e-2 4.708239281826e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002251191954e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222303632562e0 3.963797416476e-1 1.183378982075e0 1.139458482102e0 1.872019618121e0 1.370877709597e-1 7.473210302234e-2 -7.083253309044e-2 5.395655124889e-3 1.665170747298e-2 1.245828200075e-2 9.554452104943e-3 3.663297851201e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993019524967e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215883280914e0 3.996746581202e-1 1.698878858565e0 1.128135137709e0 1.352112588484e0 -1.537601827395e-2 7.520636220758e-2 9.095129240257e-2 4.044915600585e-3 1.119919124672e-2 1.266795548969e-2 1.480117891445e-2 4.840123587726e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984248629149e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203355509695e0 4.074908768927e-1 1.699818876355e0 1.126195495686e0 1.343080775554e0 -1.364597899171e-2 7.578142622475e-2 9.456298782255e-2 3.867737305694e-3 1.140878567911e-2 1.274613745175e-2 1.502374898391e-2 4.562250490828e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993198952444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207120300587e0 4.049284793255e-1 1.163721122595e0 1.139665093643e0 1.875487491057e0 1.453560547776e-1 7.753926400476e-2 -6.877411434299e-2 5.116513534529e-3 1.734881759373e-2 1.249379290508e-2 9.821889669121e-3 3.374247093703e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994341650936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.224960099783e0 3.952286557975e-1 1.694174565143e0 1.134865804264e0 1.348144725877e0 -1.405948370834e-2 7.589122200891e-2 8.803070546145e-2 3.939202133366e-3 1.113703381176e-2 1.254993255263e-2 1.475186330070e-2 4.727324510375e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987262017361e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205976928336e0 4.051323964628e-1 1.690945715965e0 1.128515102445e0 1.348024559698e0 -1.072930655152e-2 7.634365345490e-2 9.511034745958e-2 4.160651503246e-3 1.127280380439e-2 1.286234445396e-2 1.483500051942e-2 4.811819809448e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996561631419e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229313417363e0 3.930971815967e-1 1.170735361968e0 1.145320271517e0 1.866538066074e0 1.393236082346e-1 7.321888135002e-2 -6.776220125736e-2 5.082047822439e-3 1.614780445856e-2 1.267206546964e-2 9.044197740388e-3 3.830929082231e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993193405466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.217804831324e0 4.008917676576e-1 1.660401796675e0 1.124803855954e0 1.393948506776e0 -5.477509413338e-3 7.614813209754e-2 7.686186455042e-2 3.757533814713e-3 1.142827566194e-2 1.248887269412e-2 1.536342978410e-2 4.772047889401e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952745357144e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161612507892e0 4.301077937921e-1 1.125220147394e0 1.112838256549e0 1.842370329356e0 1.882150196516e-1 8.717608632738e-2 -4.629118639634e-2 5.358449441226e-3 1.735847259473e-2 1.505265845927e-2 9.548252421459e-3 4.178569661589e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985163725522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205507122077e0 4.070427412745e-1 1.665996973552e0 1.129951996692e0 1.365503877810e0 -4.287416102042e-3 7.831374732057e-2 8.866885023163e-2 4.063054664197e-3 1.139721465848e-2 1.249632768558e-2 1.547861499419e-2 5.030620664013e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.980026462444e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203208243999e0 4.084636421415e-1 1.674192601996e0 1.122251709522e0 1.366527437832e0 -6.100440580026e-3 7.674611571990e-2 8.715061860990e-2 3.891687627234e-3 1.139931345456e-2 1.262724836126e-2 1.506490842863e-2 4.603375332880e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983436446376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204479751036e0 4.067417193500e-1 1.706003321465e0 1.115229509777e0 1.338103459491e0 -1.289243740007e-2 7.774992497415e-2 9.972975675788e-2 4.138589085746e-3 1.121638536253e-2 1.304290497990e-2 1.498337264886e-2 4.910188847655e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967598488593e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183203490971e0 4.194781340578e-1 1.668774307308e0 1.119763156740e0 1.344872057386e0 -9.977328990360e-4 8.008072499086e-2 1.035921262792e-1 4.111457309897e-3 1.166061547340e-2 1.317953523844e-2 1.516212018533e-2 4.718495551307e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965424208686e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.175965435967e0 4.229235750169e-1 1.674305300175e0 1.115913200609e0 1.338156710340e0 1.269418850046e-4 8.029786106983e-2 1.086202606309e-1 4.063154206541e-3 1.155282498415e-2 1.362123516469e-2 1.514625272590e-2 4.731455911394e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000695120833e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230469780674e0 3.925677887156e-1 1.690724837180e0 1.150824783946e0 1.354240941348e0 -1.596182731477e-2 7.061165444615e-2 8.084578609372e-2 3.922905970942e-3 1.099584353980e-2 1.223769851827e-2 1.443297172086e-2 4.781955994009e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976822275416e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196156012592e0 4.109535879333e-1 1.149373140448e0 1.128092856464e0 1.853534921381e0 1.630416556374e-1 8.075250149425e-2 -5.442304302795e-2 5.290892440002e-3 1.695264867286e-2 1.370233206831e-2 9.240237502704e-3 4.154531809789e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982331062310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205736591238e0 4.058947116781e-1 1.166535315572e0 1.129986514789e0 1.851751114977e0 1.558599380477e-1 7.711728408168e-2 -5.908047180071e-2 5.334062489304e-3 1.653893942145e-2 1.336287474198e-2 9.225281617945e-3 4.068905457370e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962708508376e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.169970486071e0 4.258481700516e-1 1.666867326229e0 1.128332227027e0 1.325480883867e0 3.854864074899e-3 8.104627211008e-2 1.116723825851e-1 4.240759716916e-3 1.164533093044e-2 1.374614888481e-2 1.517068291394e-2 4.832973914296e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.413568616238e-3" y3="-8.516530235433e-3" z3="-8.230486811325e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191495944582e0" y3="6.988504812938e-1" z3="-1.571869971430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155503456448e0" y3="2.147097030430e0" z3="-4.119306516871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.388907830405e-2" y3="2.896395432222e0" z3="-1.627002392578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515717969126e0" y3="1.416055746320e-3" z3="2.723848098786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269747802494e0" y3="6.798449276450e-1" z3="-2.812733531867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276344026399e0" y3="2.198773819647e0" z3="-2.342288779015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515073052721e0" y3="2.875392455423e0" z3="7.803266860839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950855868148e0" y3="2.610362068707e-2" z3="1.008459809846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709549276374e0" y3="7.273130066943e-1" z3="-6.605783850210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688133818647e0" y3="2.150380741532e0" z3="-7.690684959676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913856435413e0" y3="2.900419560180e0" z3="-2.455274873871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377382957357e0" y3="-5.667179729283e-3" z3="-1.595567955411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183216779094e0" y3="6.976413129487e-1" z3="-1.364472445161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220557808182e0" y3="2.151833855841e0" z3="-3.651084028148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403940598773e0" y3="2.880688037876e0" z3="6.218322142329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880148952921e0" y3="-6.803273865108e-3" z3="1.802985173538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652268110596e0" y3="6.889206612602e-1" z3="-1.798381107475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661938825900e0" y3="2.195774571065e0" z3="-5.323758141371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866868701711e0" y3="2.862297440711e0" z3="3.982566267482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698391653e1" y3="3.764947115200e-3" z3="2.570052517074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106810696743e1" y3="7.112932992753e-1" z3="2.610027100406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106821442794e1" y3="2.149533120610e0" z3="3.603823802085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227888658244e1" y3="2.870628868868e0" z3="3.616960366745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471723573508e1" y3="2.464643746943e-2" z3="-8.459711209441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351638239736e1" y3="7.038367124786e-1" z3="8.023348340977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346779055984e1" y3="2.157629873560e0" z3="-1.051461868939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474056611563e1" y3="2.912403820925e0" z3="-1.969830779998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723962103373e1" y3="-2.379355405183e-2" z3="-4.097583261460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593206421376e1" y3="7.446144620374e-1" z3="-4.698896830441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599166194670e1" y3="2.176231091737e0" z3="-2.133214260536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719156737103e1" y3="2.842980158348e0" z3="-1.242331679074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969138174363e1" y3="2.998879923208e-2" z3="-5.496035584300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846444879584e1" y3="7.451103251670e-1" z3="-2.138476067690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842375763352e1" y3="2.122743027651e0" z3="-2.094681111477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965733303430e1" y3="2.888388768324e0" z3="-3.355244756062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598386737453e-2" y3="4.245788061909e0" z3="2.784141479160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232885568660e0" y3="4.957596343761e0" z3="3.327868028568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226120290706e0" y3="6.381621373271e0" z3="5.282471830088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.217595873050e-3" y3="7.092879648958e0" z3="5.633849597568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495473588021e0" y3="4.274280155829e0" z3="3.216114590707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256485459412e0" y3="4.977126482631e0" z3="4.223523005629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245888916559e0" y3="6.374488842278e0" z3="5.190289112794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477410847158e0" y3="7.111669300932e0" z3="3.953929446499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937095461849e0" y3="4.285654711814e0" z3="1.977267914470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719666956337e0" y3="4.977206032638e0" z3="3.704118137749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730220157729e0" y3="6.400308895441e0" z3="3.404336261092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928138996982e0" y3="7.070165438339e0" z3="1.013226991462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388489520382e0" y3="4.241993011943e0" z3="3.033323171146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150553413987e0" y3="4.962503426591e0" z3="2.835305218573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164865198309e0" y3="6.384459626982e0" z3="2.139636878567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390297189672e0" y3="7.052460703507e0" z3="1.171924403228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848095979540e0" y3="4.262524289915e0" z3="5.748506521719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613882150735e0" y3="4.960623268730e0" z3="4.872826732104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610224254237e0" y3="6.366588982580e0" z3="3.509186978827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850830440071e0" y3="7.055829977055e0" z3="2.876339459615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229884058572e1" y3="4.263293671933e0" z3="5.081470101245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107732824166e1" y3="4.975889374041e0" z3="6.297942520834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105936453275e1" y3="6.395493576438e0" z3="4.996194845705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230591631949e1" y3="7.121398241501e0" z3="4.131251639105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475367554667e1" y3="4.310400803658e0" z3="2.085874438146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354526122056e1" y3="4.988563548192e0" z3="4.334152448139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354358274212e1" y3="6.399448322075e0" z3="4.930252645829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477392849801e1" y3="7.099682412017e0" z3="3.978945950066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722029089847e1" y3="4.272407509529e0" z3="4.525430579688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598607920468e1" y3="4.991258346630e0" z3="1.844624674479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597904893573e1" y3="6.389906494029e0" z3="2.754632795592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719144291490e1" y3="7.136489721491e0" z3="-1.676614410293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967934936905e1" y3="4.275159136748e0" z3="1.167795240627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843682364524e1" y3="4.939172756601e0" z3="1.506170999889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848581754304e1" y3="6.389999666790e0" z3="2.540214005530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969051506388e1" y3="7.108331537445e0" z3="4.071547632143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.363914596994e-2" y3="8.493679850577e0" z3="4.191210836769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222769013923e0" y3="9.224504050278e0" z3="4.162073643132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226034100660e0" y3="1.065863446034e1" z3="2.936606048596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.172148762411e-2" y3="1.138020083645e1" z3="6.996155981746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453502484634e0" y3="8.476125974571e0" z3="1.909326566968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197647807877e0" y3="9.168049967982e0" z3="8.614195943550e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212337020467e0" y3="1.064098781927e1" z3="-2.197925610243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489178466788e0" y3="1.135941934370e1" z3="-5.734995062842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899307696426e0" y3="8.449796180218e0" z3="-3.733747452176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629336027529e0" y3="9.199126276295e0" z3="-2.801417495838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685407236329e0" y3="1.065388971956e1" z3="-9.083347180050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915826408700e0" y3="1.133958507381e1" z3="2.349074022111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415682964074e0" y3="8.463576100218e0" z3="-2.581406148991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158612629722e0" y3="9.221808274051e0" z3="-4.443671278526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153571165704e0" y3="1.064778042785e1" z3="-9.285302796072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363181570640e0" y3="1.131992437285e1" z3="6.837823991097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841088506840e0" y3="8.448123686792e0" z3="-1.675392190281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622572787010e0" y3="9.220959782047e0" z3="-5.776592497166e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613928988888e0" y3="1.059448348340e1" z3="3.959780050397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858522199946e0" y3="1.131511841211e1" z3="7.098998971654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232650084297e1" y3="8.456126249786e0" z3="5.773802935208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111856911670e1" y3="9.189496619587e0" z3="-3.082795508508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108636302144e1" y3="1.064374664030e1" z3="-8.321293346268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782700881e1" y3="1.134901154889e1" z3="2.829347301335e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479877541672e1" y3="8.501327633743e0" z3="1.647653160423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356801547915e1" y3="9.129640948955e0" z3="-2.168317726646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354855948067e1" y3="1.068550834189e1" z3="-2.898997251675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478110934913e1" y3="1.138303455430e1" z3="4.911236512442e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721638931214e1" y3="8.563087546128e0" z3="2.750555969951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598882038990e1" y3="9.243159593220e0" z3="1.702913709632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599302922348e1" y3="1.067065101396e1" z3="8.379582047295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722891996816e1" y3="1.134569226219e1" z3="1.898843859475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966520774994e1" y3="8.515720810038e0" z3="4.425623041834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842873801786e1" y3="9.235451385458e0" z3="3.837365877586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843068873278e1" y3="1.066140693564e1" z3="3.686561629167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967578546179e1" y3="1.136853547264e1" z3="3.488776728428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.687401968192e-3" y3="1.276244445815e1" z3="3.515605476353e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203885560293e0" y3="1.350455112374e1" z3="1.912314779645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228096910842e0" y3="1.491371693140e1" z3="1.353433312353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.408637438787e-2" y3="1.565240959489e1" z3="-2.396770618222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493140600071e0" y3="1.275548874586e1" z3="1.219410974553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248665061223e0" y3="1.345810605983e1" z3="-2.840316839036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268933124858e0" y3="1.493801242882e1" z3="-3.073172144051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487349137996e0" y3="1.563596928549e1" z3="1.075164831922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914128864663e0" y3="1.275301338053e1" z3="1.890935081431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691961007481e0" y3="1.346913865879e1" z3="1.433501185115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683826143851e0" y3="1.490734636296e1" z3="2.060075990425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914482307948e0" y3="1.560655471296e1" z3="3.028759814392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373549357936e0" y3="1.274112864091e1" z3="2.326235831476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148807492684e0" y3="1.345745387383e1" z3="2.741387359578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151198518777e0" y3="1.487671318441e1" z3="2.979538011638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380041558976e0" y3="1.555415389747e1" z3="2.259608196767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848164718014e0" y3="1.272623748231e1" z3="1.620206353025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600860132636e0" y3="1.344519843300e1" z3="2.243779561525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584014887302e0" y3="1.485129659894e1" z3="1.898970100881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809112225974e0" y3="1.559240965853e1" z3="-1.353524510607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229459030819e1" y3="1.274313324326e1" z3="2.065838581418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106571872981e1" y3="1.341813527288e1" z3="1.768116383029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109252212006e1" y3="1.484523511803e1" z3="-1.034931247705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233285281150e1" y3="1.557446519311e1" z3="7.286576864268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473395943828e1" y3="1.278337371972e1" z3="1.538415554855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352935315761e1" y3="1.347204728858e1" z3="2.307064070803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352385121515e1" y3="1.490792315118e1" z3="2.208270771155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477179492606e1" y3="1.564002251366e1" z3="2.924404744527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726253650320e1" y3="1.278408766741e1" z3="-3.283173498892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597316461230e1" y3="1.353344260913e1" z3="-2.359834890075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599662017563e1" y3="1.495219732485e1" z3="3.068476115402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721727456716e1" y3="1.563383005325e1" z3="3.931024173157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968510125953e1" y3="1.279340630103e1" z3="3.198768810064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848039449256e1" y3="1.351454300296e1" z3="2.897535096661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846150858089e1" y3="1.491200646560e1" z3="3.655831528140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968971362823e1" y3="1.562360832309e1" z3="3.370561563766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.709800961314e-3" y3="1.711239959674e1" z3="-9.095885785465e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236358063922e0" y3="1.778573128310e1" z3="3.708101370788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222774871181e0" y3="1.919804501384e1" z3="3.413021526336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716441950746e-2" y3="1.988916594419e1" z3="2.438929803515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472792727525e0" y3="1.703586683707e1" z3="2.913470467514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266173577634e0" y3="1.778229068622e1" z3="2.485184878935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261128998325e0" y3="1.916888071714e1" z3="2.999934392498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502746299219e0" y3="1.988001365436e1" z3="2.703241594766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902087973066e0" y3="1.701163594536e1" z3="3.137006889693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705652215367e0" y3="1.774021466379e1" z3="3.883930458379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716040148921e0" y3="1.917035892352e1" z3="3.262186175295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942963734826e0" y3="1.988848292414e1" z3="2.040940654895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402987651548e0" y3="1.699219612843e1" z3="-6.560393301802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121566713526e0" y3="1.774062952420e1" z3="9.507862684629e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159839639983e0" y3="1.918618694381e1" z3="1.882562548786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380465027969e0" y3="1.986322482022e1" z3="1.438127039665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847177671208e0" y3="1.704306438572e1" z3="1.038897946531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639203693233e0" y3="1.774466962652e1" z3="1.497570704101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627050916898e0" y3="1.914282127047e1" z3="1.859737788180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856573598925e0" y3="1.984472427285e1" z3="2.390687366155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229402532843e1" y3="1.700371976052e1" z3="-2.017409993706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105741643813e1" y3="1.773191602982e1" z3="8.271478488545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108055120045e1" y3="1.913366771045e1" z3="2.134944947208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231388537514e1" y3="1.985945476264e1" z3="2.043606659474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479133794246e1" y3="1.703783072672e1" z3="2.227400070261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357684201556e1" y3="1.775569697062e1" z3="-1.395304027018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354330483727e1" y3="1.919258110706e1" z3="9.400669828782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475433939386e1" y3="1.988713579132e1" z3="2.284890253280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722241176291e1" y3="1.705295481060e1" z3="4.257895330655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599811509422e1" y3="1.775607826236e1" z3="2.998831326472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600268898467e1" y3="1.916946024039e1" z3="8.707477358286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721399830626e1" y3="1.984660053894e1" z3="1.517155271048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968229288205e1" y3="1.706351292758e1" z3="4.106724949879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844828534827e1" y3="1.777187862816e1" z3="4.285894993729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844181616416e1" y3="1.917852875032e1" z3="2.540985527321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966881014415e1" y3="1.990028110894e1" z3="2.010324443176e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.395689236096e-1" y3="1.654922180751e1" z3="-1.371083910923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.701742770914e0" y3="1.734037461419e1" z3="-1.291315818789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298554163495e1" y3="1.738532229445e1" z3="-1.427742172404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.339746987580e0" y3="1.418866386946e1" z3="-1.551009635988e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042908118009e1" y3="1.518213124349e1" z3="-1.383598849384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664727075024e1" y3="1.321662574765e1" z3="-1.281093747790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.122980029617e0" y3="9.754803201393e0" z3="-1.362201400587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899975703498e0" y3="8.799710956118e0" z3="-1.610678296843e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356916224767e1" y3="9.861040005093e0" z3="-1.466841045062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.106832249242e0" y3="8.690712575774e0" z3="-1.567934011165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045087055583e1" y3="8.677465302736e0" z3="-1.490714169751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789042779456e1" y3="6.811388396680e0" z3="-1.239678195605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.783784108875e0" y3="2.649012227635e0" z3="-1.613957846377e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.553445332146e0" y3="2.661022868407e0" z3="-1.538329439245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393549010843e1" y3="2.629912656922e0" z3="-1.405952271656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282560475126e0" y3="1.461556114803e0" z3="-1.497744040275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778325077965e0" y3="1.515956608823e0" z3="-1.356978406432e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657069707657e1" y3="2.525265077222e-1" z3="-1.669069467224e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0094,-.0085,-.0082;-1.1915,.6989,-.1572;-1.1555,2.1471,-.4119;.0339,2.8964,-.0163;2.5157,.0014,.0272;1.2697,.6798,-.2813;1.2763,2.1988,-.2342;2.5151,2.8754,.078;4.9509,.0261,.0101;3.7095,.7273,-.0661;3.6881,2.1504,-.0769;4.9139,2.9004,-.2455;7.3774,-.0057,-.016;6.1832,.6976,-.1364;6.2206,2.1518,-.3651;7.4039,2.8807,.0622;9.8801,-.0068,.1803;8.6523,.6889,-.1798;8.6619,2.1958,-.0532;9.8669,2.8623,.3983;12.307,.0038,.257;11.0681,.7113,.261;11.0682,2.1495,.3604;12.2789,2.8706,.3617;14.7172,.0246,-.0846;13.5164,.7038,.0802;13.4678,2.1576,-.1051;14.7406,2.9124,-.197;17.2396,-.0238,-.4098;15.9321,.7446,-.4699;15.9917,2.1762,-.2133;17.1916,2.843,-.1242;19.6914,.03,-.055;18.4644,.7451,-.2138;18.4238,2.1227,-.2095;19.6573,2.8884,-.3355;.016,4.2458,.2784;-1.2329,4.9576,.3328;-1.2261,6.3816,.5282;.0032,7.0929,.5634;2.4955,4.2743,.3216;1.2565,4.9771,.4224;1.2459,6.3745,.519;2.4774,7.1117,.3954;4.9371,4.2857,.1977;3.7197,4.9772,.3704;3.7302,6.4003,.3404;4.9281,7.0702,.1013;7.3885,4.242,.3033;6.1506,4.9625,.2835;6.1649,6.3845,.214;7.3903,7.0525,.1172;9.8481,4.2625,.5749;8.6139,4.9606,.4873;8.6102,6.3666,.3509;9.8508,7.0558,.2876;12.2988,4.2633,.5081;11.0773,4.9759,.6298;11.0594,6.3955,.4996;12.3059,7.1214,.4131;14.7537,4.3104,.2086;13.5453,4.9886,.4334;13.5436,6.3994,.493;14.7739,7.0997,.3979;17.2203,4.2724,.0453;15.9861,4.9913,.1845;15.979,6.3899,.2755;17.1914,7.1365,-.0017;19.6793,4.2752,.1168;18.4368,4.9392,.1506;18.4858,6.39,.0254;19.6905,7.1083,.4072;-.0236,8.4937,.4191;-1.2228,9.2245,.4162;-1.226,10.6586,.2937;-.0217,11.3802,.07;2.4535,8.4761,.1909;1.1976,9.168,.0086;1.2123,10.641,-.2198;2.4892,11.3594,-.0573;4.8993,8.4498,-.3734;3.6293,9.1991,-.2801;3.6854,10.6539,-.0908;4.9158,11.3396,.0235;7.4157,8.4636,-.2581;6.1586,9.2218,-.4444;6.1536,10.6478,-.0929;7.3632,11.3199,.0684;9.8411,8.4481,-.1675;8.6226,9.221,-.0058;8.6139,10.5945,.0396;9.8585,11.3151,.071;12.3265,8.4561,.0577;11.1186,9.1895,-.3083;11.0864,10.6437,-.0832;12.2878,11.349,.0028;14.7988,8.5013,.1648;13.568,9.1296,-.2168;13.5486,10.6855,-.2899;14.7811,11.383,.0049;17.2164,8.5631,.2751;15.9888,9.2432,.1703;15.993,10.6707,.0838;17.2289,11.3457,.1899;19.6652,8.5157,.4426;18.4287,9.2355,.3837;18.4307,10.6614,.3687;19.6758,11.3685,.3489;-.0097,12.7624,.0035;-1.2039,13.5046,.1912;-1.2281,14.9137,.1353;-.0241,15.6524,-.2397;2.4931,12.7555,.0122;1.2487,13.4581,-.284;1.2689,14.938,-.3073;2.4873,15.636,.1075;4.9141,12.753,.1891;3.692,13.4691,.1434;3.6838,14.9073,.206;4.9145,15.6066,.3029;7.3735,12.7411,.2326;6.1488,13.4575,.2741;6.1512,14.8767,.298;7.38,15.5542,.226;9.8482,12.7262,.162;8.6009,13.4452,.2244;8.584,14.8513,.1899;9.8091,15.5924,-.1354;12.2946,12.7431,.2066;11.0657,13.4181,.1768;11.0925,14.8452,-.1035;12.3329,15.5745,.0729;14.734,12.7834,.1538;13.5294,13.472,.2307;13.5239,14.9079,.2208;14.7718,15.64,.2924;17.2625,12.7841,-.0328;15.9732,13.5334,-.0236;15.9966,14.9522,.3068;17.2173,15.6338,.3931;19.6851,12.7934,.3199;18.4804,13.5145,.2898;18.4615,14.912,.3656;19.6897,15.6236,.3371;-.0017,17.1124,-.0091;-1.2364,17.7857,.3708;-1.2228,19.198,.3413;.0172,19.8892,.2439;2.4728,17.0359,.2913;1.2662,17.7823,.2485;1.2611,19.1689,.3;2.5027,19.88,.2703;4.9021,17.0116,.3137;3.7057,17.7402,.3884;3.716,19.1704,.3262;4.943,19.8885,.2041;7.403,16.9922,-.0656;6.1216,17.7406,.001;6.1598,19.1862,.1883;7.3805,19.8632,.1438;9.8472,17.0431,.1039;8.6392,17.7447,.1498;8.6271,19.1428,.186;9.8566,19.8447,.2391;12.294,17.0037,-.2017;11.0574,17.7319,.0827;11.0806,19.1337,.2135;12.3139,19.8595,.2044;14.7913,17.0378,.2227;13.5768,17.7557,-.1395;13.5433,19.1926,.094;14.7543,19.8871,.0228;17.2224,17.053,.4258;15.9981,17.7561,.2999;16.0027,19.1695,.0871;17.214,19.8466,.0152;19.6823,17.0635,.4107;18.4483,17.7719,.4286;18.4418,19.1785,.2541;19.6688,19.9003,.201;-.1396,16.5492,-1.3711;6.7017,17.3404,-1.2913;12.9855,17.3853,-1.4277;1.3397,14.1887,-1.551;10.4291,15.1821,-1.3836;16.6473,13.2166,-1.2811;1.123,9.7548,-1.3622;6.9,8.7997,-1.6107;13.5692,9.861,-1.4668;4.1068,8.6907,-1.5679;10.4509,8.6775,-1.4907;17.8904,6.8114,-1.2397;-1.7838,2.649,-1.614;5.5534,2.661,-1.5383;13.9355,2.6299,-1.406;1.2826,1.4616,-1.4977;8.7783,1.516,-1.357;16.5707,.2525,-1.6691;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module dictRef="CG" role="step" serial="201">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="9.413568616238e-3" y3="-8.516530235433e-3" z3="-8.230486811325e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191495944582e0" y3="6.988504812938e-1" z3="-1.571869971430e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155503456448e0" y3="2.147097030430e0" z3="-4.119306516871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.388907830405e-2" y3="2.896395432222e0" z3="-1.627002392578e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515717969126e0" y3="1.416055746320e-3" z3="2.723848098786e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269747802494e0" y3="6.798449276450e-1" z3="-2.812733531867e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276344026399e0" y3="2.198773819647e0" z3="-2.342288779015e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515073052721e0" y3="2.875392455423e0" z3="7.803266860839e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950855868148e0" y3="2.610362068707e-2" z3="1.008459809846e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709549276374e0" y3="7.273130066943e-1" z3="-6.605783850210e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.688133818647e0" y3="2.150380741532e0" z3="-7.690684959676e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.913856435413e0" y3="2.900419560180e0" z3="-2.455274873871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377382957357e0" y3="-5.667179729283e-3" z3="-1.595567955411e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183216779094e0" y3="6.976413129487e-1" z3="-1.364472445161e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220557808182e0" y3="2.151833855841e0" z3="-3.651084028148e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403940598773e0" y3="2.880688037876e0" z3="6.218322142329e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.880148952921e0" y3="-6.803273865108e-3" z3="1.802985173538e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652268110596e0" y3="6.889206612602e-1" z3="-1.798381107475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.661938825900e0" y3="2.195774571065e0" z3="-5.323758141371e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.866868701711e0" y3="2.862297440711e0" z3="3.982566267482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230698391653e1" y3="3.764947115200e-3" z3="2.570052517074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106810696743e1" y3="7.112932992753e-1" z3="2.610027100406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106821442794e1" y3="2.149533120610e0" z3="3.603823802085e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227888658244e1" y3="2.870628868868e0" z3="3.616960366745e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471723573508e1" y3="2.464643746943e-2" z3="-8.459711209441e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351638239736e1" y3="7.038367124786e-1" z3="8.023348340977e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346779055984e1" y3="2.157629873560e0" z3="-1.051461868939e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.474056611563e1" y3="2.912403820925e0" z3="-1.969830779998e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723962103373e1" y3="-2.379355405183e-2" z3="-4.097583261460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593206421376e1" y3="7.446144620374e-1" z3="-4.698896830441e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599166194670e1" y3="2.176231091737e0" z3="-2.133214260536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719156737103e1" y3="2.842980158348e0" z3="-1.242331679074e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969138174363e1" y3="2.998879923208e-2" z3="-5.496035584300e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846444879584e1" y3="7.451103251670e-1" z3="-2.138476067690e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842375763352e1" y3="2.122743027651e0" z3="-2.094681111477e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965733303430e1" y3="2.888388768324e0" z3="-3.355244756062e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598386737453e-2" y3="4.245788061909e0" z3="2.784141479160e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232885568660e0" y3="4.957596343761e0" z3="3.327868028568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226120290706e0" y3="6.381621373271e0" z3="5.282471830088e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.217595873050e-3" y3="7.092879648958e0" z3="5.633849597568e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495473588021e0" y3="4.274280155829e0" z3="3.216114590707e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256485459412e0" y3="4.977126482631e0" z3="4.223523005629e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.245888916559e0" y3="6.374488842278e0" z3="5.190289112794e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477410847158e0" y3="7.111669300932e0" z3="3.953929446499e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937095461849e0" y3="4.285654711814e0" z3="1.977267914470e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.719666956337e0" y3="4.977206032638e0" z3="3.704118137749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.730220157729e0" y3="6.400308895441e0" z3="3.404336261092e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928138996982e0" y3="7.070165438339e0" z3="1.013226991462e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.388489520382e0" y3="4.241993011943e0" z3="3.033323171146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.150553413987e0" y3="4.962503426591e0" z3="2.835305218573e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.164865198309e0" y3="6.384459626982e0" z3="2.139636878567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390297189672e0" y3="7.052460703507e0" z3="1.171924403228e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848095979540e0" y3="4.262524289915e0" z3="5.748506521719e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613882150735e0" y3="4.960623268730e0" z3="4.872826732104e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610224254237e0" y3="6.366588982580e0" z3="3.509186978827e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.850830440071e0" y3="7.055829977055e0" z3="2.876339459615e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229884058572e1" y3="4.263293671933e0" z3="5.081470101245e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107732824166e1" y3="4.975889374041e0" z3="6.297942520834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105936453275e1" y3="6.395493576438e0" z3="4.996194845705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230591631949e1" y3="7.121398241501e0" z3="4.131251639105e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475367554667e1" y3="4.310400803658e0" z3="2.085874438146e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354526122056e1" y3="4.988563548192e0" z3="4.334152448139e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354358274212e1" y3="6.399448322075e0" z3="4.930252645829e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477392849801e1" y3="7.099682412017e0" z3="3.978945950066e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722029089847e1" y3="4.272407509529e0" z3="4.525430579688e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598607920468e1" y3="4.991258346630e0" z3="1.844624674479e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597904893573e1" y3="6.389906494029e0" z3="2.754632795592e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719144291490e1" y3="7.136489721491e0" z3="-1.676614410293e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967934936905e1" y3="4.275159136748e0" z3="1.167795240627e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843682364524e1" y3="4.939172756601e0" z3="1.506170999889e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848581754304e1" y3="6.389999666790e0" z3="2.540214005530e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969051506388e1" y3="7.108331537445e0" z3="4.071547632143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.363914596994e-2" y3="8.493679850577e0" z3="4.191210836769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222769013923e0" y3="9.224504050278e0" z3="4.162073643132e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226034100660e0" y3="1.065863446034e1" z3="2.936606048596e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.172148762411e-2" y3="1.138020083645e1" z3="6.996155981746e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453502484634e0" y3="8.476125974571e0" z3="1.909326566968e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197647807877e0" y3="9.168049967982e0" z3="8.614195943550e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.212337020467e0" y3="1.064098781927e1" z3="-2.197925610243e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.489178466788e0" y3="1.135941934370e1" z3="-5.734995062842e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.899307696426e0" y3="8.449796180218e0" z3="-3.733747452176e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629336027529e0" y3="9.199126276295e0" z3="-2.801417495838e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685407236329e0" y3="1.065388971956e1" z3="-9.083347180050e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915826408700e0" y3="1.133958507381e1" z3="2.349074022111e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.415682964074e0" y3="8.463576100218e0" z3="-2.581406148991e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.158612629722e0" y3="9.221808274051e0" z3="-4.443671278526e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153571165704e0" y3="1.064778042785e1" z3="-9.285302796072e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.363181570640e0" y3="1.131992437285e1" z3="6.837823991097e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841088506840e0" y3="8.448123686792e0" z3="-1.675392190281e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622572787010e0" y3="9.220959782047e0" z3="-5.776592497166e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613928988888e0" y3="1.059448348340e1" z3="3.959780050397e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858522199946e0" y3="1.131511841211e1" z3="7.098998971654e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232650084297e1" y3="8.456126249786e0" z3="5.773802935208e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111856911670e1" y3="9.189496619587e0" z3="-3.082795508508e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108636302144e1" y3="1.064374664030e1" z3="-8.321293346268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228782700881e1" y3="1.134901154889e1" z3="2.829347301335e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479877541672e1" y3="8.501327633743e0" z3="1.647653160423e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356801547915e1" y3="9.129640948955e0" z3="-2.168317726646e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354855948067e1" y3="1.068550834189e1" z3="-2.898997251675e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478110934913e1" y3="1.138303455430e1" z3="4.911236512442e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721638931214e1" y3="8.563087546128e0" z3="2.750555969951e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598882038990e1" y3="9.243159593220e0" z3="1.702913709632e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599302922348e1" y3="1.067065101396e1" z3="8.379582047295e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722891996816e1" y3="1.134569226219e1" z3="1.898843859475e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966520774994e1" y3="8.515720810038e0" z3="4.425623041834e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842873801786e1" y3="9.235451385458e0" z3="3.837365877586e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843068873278e1" y3="1.066140693564e1" z3="3.686561629167e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967578546179e1" y3="1.136853547264e1" z3="3.488776728428e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-9.687401968192e-3" y3="1.276244445815e1" z3="3.515605476353e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.203885560293e0" y3="1.350455112374e1" z3="1.912314779645e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.228096910842e0" y3="1.491371693140e1" z3="1.353433312353e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.408637438787e-2" y3="1.565240959489e1" z3="-2.396770618222e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493140600071e0" y3="1.275548874586e1" z3="1.219410974553e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.248665061223e0" y3="1.345810605983e1" z3="-2.840316839036e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268933124858e0" y3="1.493801242882e1" z3="-3.073172144051e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487349137996e0" y3="1.563596928549e1" z3="1.075164831922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914128864663e0" y3="1.275301338053e1" z3="1.890935081431e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691961007481e0" y3="1.346913865879e1" z3="1.433501185115e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.683826143851e0" y3="1.490734636296e1" z3="2.060075990425e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914482307948e0" y3="1.560655471296e1" z3="3.028759814392e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373549357936e0" y3="1.274112864091e1" z3="2.326235831476e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.148807492684e0" y3="1.345745387383e1" z3="2.741387359578e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151198518777e0" y3="1.487671318441e1" z3="2.979538011638e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380041558976e0" y3="1.555415389747e1" z3="2.259608196767e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.848164718014e0" y3="1.272623748231e1" z3="1.620206353025e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600860132636e0" y3="1.344519843300e1" z3="2.243779561525e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.584014887302e0" y3="1.485129659894e1" z3="1.898970100881e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809112225974e0" y3="1.559240965853e1" z3="-1.353524510607e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229459030819e1" y3="1.274313324326e1" z3="2.065838581418e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106571872981e1" y3="1.341813527288e1" z3="1.768116383029e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109252212006e1" y3="1.484523511803e1" z3="-1.034931247705e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233285281150e1" y3="1.557446519311e1" z3="7.286576864268e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473395943828e1" y3="1.278337371972e1" z3="1.538415554855e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352935315761e1" y3="1.347204728858e1" z3="2.307064070803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352385121515e1" y3="1.490792315118e1" z3="2.208270771155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477179492606e1" y3="1.564002251366e1" z3="2.924404744527e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726253650320e1" y3="1.278408766741e1" z3="-3.283173498892e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597316461230e1" y3="1.353344260913e1" z3="-2.359834890075e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599662017563e1" y3="1.495219732485e1" z3="3.068476115402e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721727456716e1" y3="1.563383005325e1" z3="3.931024173157e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968510125953e1" y3="1.279340630103e1" z3="3.198768810064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848039449256e1" y3="1.351454300296e1" z3="2.897535096661e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846150858089e1" y3="1.491200646560e1" z3="3.655831528140e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968971362823e1" y3="1.562360832309e1" z3="3.370561563766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.709800961314e-3" y3="1.711239959674e1" z3="-9.095885785465e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236358063922e0" y3="1.778573128310e1" z3="3.708101370788e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222774871181e0" y3="1.919804501384e1" z3="3.413021526336e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.716441950746e-2" y3="1.988916594419e1" z3="2.438929803515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.472792727525e0" y3="1.703586683707e1" z3="2.913470467514e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266173577634e0" y3="1.778229068622e1" z3="2.485184878935e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261128998325e0" y3="1.916888071714e1" z3="2.999934392498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502746299219e0" y3="1.988001365436e1" z3="2.703241594766e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902087973066e0" y3="1.701163594536e1" z3="3.137006889693e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705652215367e0" y3="1.774021466379e1" z3="3.883930458379e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716040148921e0" y3="1.917035892352e1" z3="3.262186175295e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942963734826e0" y3="1.988848292414e1" z3="2.040940654895e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.402987651548e0" y3="1.699219612843e1" z3="-6.560393301802e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.121566713526e0" y3="1.774062952420e1" z3="9.507862684629e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="6.159839639983e0" y3="1.918618694381e1" z3="1.882562548786e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380465027969e0" y3="1.986322482022e1" z3="1.438127039665e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847177671208e0" y3="1.704306438572e1" z3="1.038897946531e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639203693233e0" y3="1.774466962652e1" z3="1.497570704101e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.627050916898e0" y3="1.914282127047e1" z3="1.859737788180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.856573598925e0" y3="1.984472427285e1" z3="2.390687366155e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229402532843e1" y3="1.700371976052e1" z3="-2.017409993706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105741643813e1" y3="1.773191602982e1" z3="8.271478488545e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108055120045e1" y3="1.913366771045e1" z3="2.134944947208e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231388537514e1" y3="1.985945476264e1" z3="2.043606659474e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479133794246e1" y3="1.703783072672e1" z3="2.227400070261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357684201556e1" y3="1.775569697062e1" z3="-1.395304027018e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354330483727e1" y3="1.919258110706e1" z3="9.400669828782e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475433939386e1" y3="1.988713579132e1" z3="2.284890253280e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722241176291e1" y3="1.705295481060e1" z3="4.257895330655e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599811509422e1" y3="1.775607826236e1" z3="2.998831326472e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600268898467e1" y3="1.916946024039e1" z3="8.707477358286e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721399830626e1" y3="1.984660053894e1" z3="1.517155271048e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968229288205e1" y3="1.706351292758e1" z3="4.106724949879e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844828534827e1" y3="1.777187862816e1" z3="4.285894993729e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844181616416e1" y3="1.917852875032e1" z3="2.540985527321e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966881014415e1" y3="1.990028110894e1" z3="2.010324443176e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.395689236096e-1" y3="1.654922180751e1" z3="-1.371083910923e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.701742770914e0" y3="1.734037461419e1" z3="-1.291315818789e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298554163495e1" y3="1.738532229445e1" z3="-1.427742172404e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.339746987580e0" y3="1.418866386946e1" z3="-1.551009635988e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042908118009e1" y3="1.518213124349e1" z3="-1.383598849384e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664727075024e1" y3="1.321662574765e1" z3="-1.281093747790e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.122980029617e0" y3="9.754803201393e0" z3="-1.362201400587e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899975703498e0" y3="8.799710956118e0" z3="-1.610678296843e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.356916224767e1" y3="9.861040005093e0" z3="-1.466841045062e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.106832249242e0" y3="8.690712575774e0" z3="-1.567934011165e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045087055583e1" y3="8.677465302736e0" z3="-1.490714169751e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.789042779456e1" y3="6.811388396680e0" z3="-1.239678195605e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.783784108875e0" y3="2.649012227635e0" z3="-1.613957846377e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.553445332146e0" y3="2.661022868407e0" z3="-1.538329439245e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393549010843e1" y3="2.629912656922e0" z3="-1.405952271656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.282560475126e0" y3="1.461556114803e0" z3="-1.497744040275e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778325077965e0" y3="1.515956608823e0" z3="-1.356978406432e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657069707657e1" y3="2.525265077222e-1" z3="-1.669069467224e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0094,-.0085,-.0082;-1.1915,.6989,-.1572;-1.1555,2.1471,-.4119;.0339,2.8964,-.0163;2.5157,.0014,.0272;1.2697,.6798,-.2813;1.2763,2.1988,-.2342;2.5151,2.8754,.078;4.9509,.0261,.0101;3.7095,.7273,-.0661;3.6881,2.1504,-.0769;4.9139,2.9004,-.2455;7.3774,-.0057,-.016;6.1832,.6976,-.1364;6.2206,2.1518,-.3651;7.4039,2.8807,.0622;9.8801,-.0068,.1803;8.6523,.6889,-.1798;8.6619,2.1958,-.0532;9.8669,2.8623,.3983;12.307,.0038,.257;11.0681,.7113,.261;11.0682,2.1495,.3604;12.2789,2.8706,.3617;14.7172,.0246,-.0846;13.5164,.7038,.0802;13.4678,2.1576,-.1051;14.7406,2.9124,-.197;17.2396,-.0238,-.4098;15.9321,.7446,-.4699;15.9917,2.1762,-.2133;17.1916,2.843,-.1242;19.6914,.03,-.055;18.4644,.7451,-.2138;18.4238,2.1227,-.2095;19.6573,2.8884,-.3355;.016,4.2458,.2784;-1.2329,4.9576,.3328;-1.2261,6.3816,.5282;.0032,7.0929,.5634;2.4955,4.2743,.3216;1.2565,4.9771,.4224;1.2459,6.3745,.519;2.4774,7.1117,.3954;4.9371,4.2857,.1977;3.7197,4.9772,.3704;3.7302,6.4003,.3404;4.9281,7.0702,.1013;7.3885,4.242,.3033;6.1506,4.9625,.2835;6.1649,6.3845,.214;7.3903,7.0525,.1172;9.8481,4.2625,.5749;8.6139,4.9606,.4873;8.6102,6.3666,.3509;9.8508,7.0558,.2876;12.2988,4.2633,.5081;11.0773,4.9759,.6298;11.0594,6.3955,.4996;12.3059,7.1214,.4131;14.7537,4.3104,.2086;13.5453,4.9886,.4334;13.5436,6.3994,.493;14.7739,7.0997,.3979;17.2203,4.2724,.0453;15.9861,4.9913,.1845;15.979,6.3899,.2755;17.1914,7.1365,-.0017;19.6793,4.2752,.1168;18.4368,4.9392,.1506;18.4858,6.39,.0254;19.6905,7.1083,.4072;-.0236,8.4937,.4191;-1.2228,9.2245,.4162;-1.226,10.6586,.2937;-.0217,11.3802,.07;2.4535,8.4761,.1909;1.1976,9.168,.0086;1.2123,10.641,-.2198;2.4892,11.3594,-.0573;4.8993,8.4498,-.3734;3.6293,9.1991,-.2801;3.6854,10.6539,-.0908;4.9158,11.3396,.0235;7.4157,8.4636,-.2581;6.1586,9.2218,-.4444;6.1536,10.6478,-.0929;7.3632,11.3199,.0684;9.8411,8.4481,-.1675;8.6226,9.221,-.0058;8.6139,10.5945,.0396;9.8585,11.3151,.071;12.3265,8.4561,.0577;11.1186,9.1895,-.3083;11.0864,10.6437,-.0832;12.2878,11.349,.0028;14.7988,8.5013,.1648;13.568,9.1296,-.2168;13.5486,10.6855,-.2899;14.7811,11.383,.0049;17.2164,8.5631,.2751;15.9888,9.2432,.1703;15.993,10.6707,.0838;17.2289,11.3457,.1899;19.6652,8.5157,.4426;18.4287,9.2355,.3837;18.4307,10.6614,.3687;19.6758,11.3685,.3489;-.0097,12.7624,.0035;-1.2039,13.5046,.1912;-1.2281,14.9137,.1353;-.0241,15.6524,-.2397;2.4931,12.7555,.0122;1.2487,13.4581,-.284;1.2689,14.938,-.3073;2.4873,15.636,.1075;4.9141,12.753,.1891;3.692,13.4691,.1434;3.6838,14.9073,.206;4.9145,15.6066,.3029;7.3735,12.7411,.2326;6.1488,13.4575,.2741;6.1512,14.8767,.298;7.38,15.5542,.226;9.8482,12.7262,.162;8.6009,13.4452,.2244;8.584,14.8513,.1899;9.8091,15.5924,-.1354;12.2946,12.7431,.2066;11.0657,13.4181,.1768;11.0925,14.8452,-.1035;12.3329,15.5745,.0729;14.734,12.7834,.1538;13.5294,13.472,.2307;13.5239,14.9079,.2208;14.7718,15.64,.2924;17.2625,12.7841,-.0328;15.9732,13.5334,-.0236;15.9966,14.9522,.3068;17.2173,15.6338,.3931;19.6851,12.7934,.3199;18.4804,13.5145,.2898;18.4615,14.912,.3656;19.6897,15.6236,.3371;-.0017,17.1124,-.0091;-1.2364,17.7857,.3708;-1.2228,19.198,.3413;.0172,19.8892,.2439;2.4728,17.0359,.2913;1.2662,17.7823,.2485;1.2611,19.1689,.3;2.5027,19.88,.2703;4.9021,17.0116,.3137;3.7057,17.7402,.3884;3.716,19.1704,.3262;4.943,19.8885,.2041;7.403,16.9922,-.0656;6.1216,17.7406,.001;6.1598,19.1862,.1883;7.3805,19.8632,.1438;9.8472,17.0431,.1039;8.6392,17.7447,.1498;8.6271,19.1428,.186;9.8566,19.8447,.2391;12.294,17.0037,-.2017;11.0574,17.7319,.0827;11.0806,19.1337,.2135;12.3139,19.8595,.2044;14.7913,17.0378,.2227;13.5768,17.7557,-.1395;13.5433,19.1926,.094;14.7543,19.8871,.0228;17.2224,17.053,.4258;15.9981,17.7561,.2999;16.0027,19.1695,.0871;17.214,19.8466,.0152;19.6823,17.0635,.4107;18.4483,17.7719,.4286;18.4418,19.1785,.2541;19.6688,19.9003,.201;-.1396,16.5492,-1.3711;6.7017,17.3404,-1.2913;12.9855,17.3853,-1.4277;1.3397,14.1887,-1.551;10.4291,15.1821,-1.3836;16.6473,13.2166,-1.2811;1.123,9.7548,-1.3622;6.9,8.7997,-1.6107;13.5692,9.861,-1.4668;4.1068,8.6907,-1.5679;10.4509,8.6775,-1.4907;17.8904,6.8114,-1.2397;-1.7838,2.649,-1.614;5.5534,2.661,-1.5383;13.9355,2.6299,-1.406;1.2826,1.4616,-1.4977;8.7783,1.516,-1.357;16.5707,.2525,-1.6691;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <crystal title="Lattice Parameters">
      <cellParameter latticeType="real" parameterType="length" units="units:angstrom">22.110000 21.270000 20.000000</cellParameter>
      <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter>
    </crystal>
    <module dictRef="SCF" role="step" serial="1">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6537840</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.5962268</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0306352</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="2">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6773547</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6466607</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0147697</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="3">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6520465</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6157435</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0273944</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="4">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6525343</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6386023</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0255431</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="5">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6520654</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6495278</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0267294</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="6">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6520054</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6505847</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274415</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="7">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6519870</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6510698</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0275072</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="8">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6520275</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6514541</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274841</scalar>
        </property>
      </propertyList>
    </module>
    <module dictRef="SCF" role="step" serial="9">
      <propertyList title="SCF Cycle">
        <property dictRef="siesta:Eharrs">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6520166</scalar>
        </property>
        <property dictRef="siesta:FreeE">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6518384</scalar>
        </property>
        <property dictRef="siesta:Ef">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-4.0274675</scalar>
        </property>
      </propertyList>
    </module>
    <module title="SCF Finalization">
      <propertyList title="Final KS Energy">
        <property dictRef="siesta:E_KS">
          <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.651790</scalar>
        </property>
      </propertyList>
      <propertyList title="Forces">
        <property dictRef="siesta:forces">
          <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.932152240957e-2 8.870111390091e-3 -1.687860981298e-3 -1.106352791830e-2 1.083571589007e-2 -8.216530624458e-3 -8.290256251275e-3 3.904507352417e-3 2.118493876022e-2 -1.068462564557e-3 -8.082356248621e-3 -2.471405613473e-2 -1.991413848861e-2 9.088641620212e-3 3.910070542774e-3 -3.600865028860e-2 4.622076190325e-3 -1.417680533250e-2 2.919079117499e-2 2.386888131968e-2 1.369052771910e-2 1.894126912453e-2 -2.428315878909e-2 3.885569308114e-3 1.839706351935e-2 -1.571563426332e-2 -8.699229386990e-3 1.905528427687e-2 -1.788703634443e-2 1.198110300552e-2 -2.449419821561e-2 1.144192827170e-2 1.545017424722e-2 1.364553775812e-2 1.757921146433e-2 1.251833912665e-2 -5.476617965391e-4 -6.737622229424e-4 1.414009989686e-2 1.358035637447e-2 -2.588346071105e-3 1.574951021505e-2 -1.286924928853e-2 -2.329515389301e-3 1.575114104515e-2 -5.005512584499e-3 8.871158734749e-3 4.153117851521e-3 -1.013020588643e-2 -2.015888382595e-2 
2.751727102434e-3 8.541333963708e-3 -3.837052584264e-3 2.098901204761e-2 2.332673244155e-2 3.274426953349e-3 3.671956983809e-3 2.418240553997e-2 3.532945842303e-3 8.223369665009e-3 -3.245364656681e-3 -3.291151930525e-2 -1.887507851770e-3 8.713536803162e-3 5.937813554770e-3 1.500231810816e-2 -2.702223306725e-3 4.638852588637e-3 2.746467245673e-2 -1.142804739221e-2 1.449793337073e-2 4.438067756500e-3 -1.273900369381e-2 -1.853922334297e-2 -3.378978446287e-3 1.114977693661e-2 1.724792303998e-2 4.764337349153e-3 -1.929070793585e-2 -1.550689858034e-2 1.961297745268e-2 1.830758832081e-2 -1.543685283898e-2 5.439220332583e-3 3.479205905268e-3 -9.468578195942e-4 -1.200395248465e-2 2.375753411604e-3 1.783217021626e-2 2.064701445133e-2 -1.657287252061e-2 6.159909106734e-3 7.430105415062e-3 -3.658694374593e-2 -6.761831734385e-3 8.350032824105e-3 1.507274478227e-2 1.228934659709e-2 7.852952250961e-4 7.188539478295e-3 -1.812272563531e-2 2.107661109343e-3 -1.631717721792e-3 -1.367534621739e-2 -9.634505564854e-3 
2.758871046406e-2 9.858300383484e-3 1.702401046480e-5 8.150076905995e-3 2.929504898325e-4 4.534086060215e-3 2.260350342321e-3 -1.885724310398e-2 2.578999332498e-3 -2.021351502230e-2 -3.566285814561e-3 -1.799878608462e-2 9.802590875361e-4 -3.987118761090e-3 -1.544763878840e-2 -1.076241660043e-2 -1.745029297233e-3 3.570552615772e-3 -2.545547178851e-2 -1.386445247853e-2 -5.820568441584e-3 -1.884460989040e-2 1.811693818685e-2 1.261940448049e-2 -2.729672311422e-4 -2.491977208974e-2 -4.071661615379e-3 -1.073700078385e-2 2.403940919176e-2 -9.604522123354e-3 2.433332019714e-2 -2.270203178421e-2 -3.026138587571e-2 -1.812366874902e-2 2.879697908700e-2 -8.811287689265e-3 1.245386780933e-2 1.094099821411e-3 2.302778332316e-3 2.722998778117e-3 -5.375022596385e-4 7.166675188829e-4 1.920656718544e-2 -4.961464558006e-3 -2.085355610788e-2 -4.533758451355e-3 5.679634251509e-3 -6.013041487323e-3 -2.761890634927e-2 -1.469113736442e-2 7.825740899232e-5 -4.403527828505e-2 -2.406111736900e-2 -2.139440717447e-2 -1.138563742838e-3 
2.377932028054e-3 -1.667971042856e-2 6.526808950162e-3 1.239381815556e-3 -1.461782895892e-2 -3.649101096250e-3 7.146454545314e-3 -1.166577480029e-3 -2.617703954543e-3 -2.458252393137e-2 -7.484747867643e-3 -6.907517006133e-3 1.030965298900e-2 -4.088016594559e-3 -4.589582804866e-3 3.026510229456e-2 5.663303798802e-3 1.933534034932e-2 -3.533512914906e-2 -7.171389262326e-3 1.094276430030e-2 1.022604333745e-2 1.137839601364e-4 5.334584887364e-3 -3.143624173858e-3 1.053101964736e-2 -1.906719313793e-2 2.901705217095e-2 8.251159881424e-3 -5.041197586842e-3 9.266657387252e-4 3.201008767017e-3 1.143872505153e-2 1.408680899988e-2 -2.421060735387e-2 -5.835713373835e-3 8.498497040715e-3 -8.188137730443e-3 -6.688527226556e-3 -1.066324875506e-2 6.284011496030e-3 -1.123479093010e-2 -6.107521744487e-3 -7.281615978326e-3 -2.864486119195e-2 -1.347844984496e-2 -1.276747512722e-2 9.076564105454e-3 1.652613763929e-2 -8.983638305379e-3 5.490681360549e-3 -1.761583701110e-2 4.056817340776e-3 -1.510395758337e-3 -7.040357122428e-3 
6.155057619892e-3 2.381335405793e-3 -3.266707845182e-2 2.860801522240e-3 -1.574179740974e-4 6.044585512056e-3 1.653780525797e-4 4.515437591611e-2 8.491388604046e-3 2.835912638866e-2 -2.922263257143e-2 1.587758883119e-2 1.178123911730e-2 8.017745608140e-3 1.950913064823e-2 -1.702600833914e-2 1.820130645477e-2 -1.313280527625e-2 -6.488217889182e-3 5.090519001034e-3 5.124195177976e-3 8.986918575024e-3 -1.705006874720e-2 -1.611986734900e-2 -6.142213897966e-3 -3.293246907669e-2 1.469966708083e-2 -4.820331268699e-2 5.011788259842e-3 9.280984280087e-3 -1.932015696485e-2 1.512182556371e-2 2.122718465684e-2 -9.114393907462e-3 -4.518728113824e-2 -6.022411274102e-3 -2.467395435959e-3 3.792186477208e-2 1.400211454904e-2 6.024336338262e-3 -3.378051400858e-2 5.307273585799e-3 -4.063309271100e-4 1.003055828380e-2 6.460725164888e-3 -3.245659690227e-2 -3.388714395078e-4 -9.539724058938e-3 1.611791334645e-2 4.761525495994e-3 -1.534557775632e-2 1.702358398138e-2 -1.247189403180e-2 -1.296315143607e-2 -1.046799127893e-2 
5.489695118514e-3 3.682771109665e-2 -1.724671913793e-2 -2.625383557887e-2 6.003756441497e-3 -1.215252963144e-2 1.024395750790e-2 2.369966952224e-2 -5.190883053119e-4 2.064002820324e-3 -3.108599457088e-2 -6.637064739846e-3 3.621374771606e-3 3.751305442245e-2 -2.035060797186e-3 -1.100722777938e-2 8.714841119630e-3 -2.956871797515e-5 -2.685579490957e-3 1.475635475900e-2 8.233231564488e-3 -6.758489637484e-3 3.735834163980e-4 -1.951749626482e-2 3.996606362283e-2 -6.442765045563e-3 2.496409589659e-3 -1.058562265778e-2 -1.550920152289e-2 -1.145210270148e-3 2.141691925858e-2 -8.694937133057e-3 7.945186378236e-3 -1.541428715059e-3 6.614534021907e-3 6.580479508304e-4 8.203821370435e-3 -7.052814392140e-3 -7.008457137074e-3 -3.096600311354e-3 -1.975818295862e-3 3.109923760868e-3 8.628586717095e-3 -1.744555687909e-2 -3.109120689202e-3 -4.806026145914e-3 8.795441223123e-4 7.975938345941e-3 3.065614042697e-2 -1.254623525411e-2 2.374420689000e-2 -2.770090600208e-2 2.351489679745e-2 8.129827742698e-3 5.150756142019e-3 
-2.344737637147e-2 1.573380230230e-2 -2.101599360515e-2 2.239880844058e-2 1.850999165790e-2 1.713427916965e-2 -1.980584125898e-2 -2.245287524686e-3 -1.671367515161e-2 2.975501824668e-2 -1.954910962571e-2 1.633151183344e-2 8.534267405774e-3 1.074822640179e-2 2.724093140594e-3 -5.724323191084e-3 1.035457873061e-2 9.713841697433e-3 -4.105615721121e-2 -3.428393393846e-2 -1.451814824412e-2 2.037321179381e-2 2.020232061430e-2 2.405755748566e-2 -7.950878784748e-3 2.678390389118e-3 -2.590708371437e-2 3.705558597046e-3 1.672874367905e-3 2.335434171360e-2 6.143710024228e-3 2.296115284439e-2 -2.996608696827e-2 1.333279063074e-2 -3.579283211463e-3 -1.787651633793e-2 -7.922951699932e-4 -1.434531120347e-2 -2.498393806493e-3 -7.937138262817e-3 -2.681425832987e-3 1.837806166424e-2 -1.871896593591e-3 1.797571366981e-2 6.750839521483e-3 3.360667493796e-2 -9.779392618712e-3 -1.308715201631e-2 -1.030750786164e-2 2.139998493235e-3 5.571134798302e-3 3.205355862448e-3 -2.506732625244e-2 -1.292616948550e-2 -1.638453437638e-2 
-2.013331553709e-2 1.603230989090e-2 1.868275844888e-2 4.238247696461e-3 2.172563394069e-2 3.277615357708e-3 4.622995686483e-3 1.704696406571e-2 2.000993659771e-2 -7.338025295969e-3 -1.028478243609e-2 -1.947518803520e-2 1.011744258954e-2 7.851149120779e-3 -6.693133179383e-3 2.046701611370e-3 -3.591458418684e-2 7.836505011800e-3 1.699647169053e-3 -6.720589427003e-3 -1.979650925883e-2 9.973268511209e-3 -9.597606839560e-3 1.255454254896e-2 -1.321299783203e-2 -4.600412588775e-3 3.550980398113e-2 -6.816767477250e-3 6.243235820045e-3 -1.029407794762e-2 2.313293790640e-2 -1.524730480144e-2 -1.246622937499e-2 2.206116020649e-2 9.123373732987e-4 8.869534250223e-3 2.859763455687e-2 1.745634174771e-2 2.623806918547e-2 6.961943897344e-3 2.755403155824e-2 -2.875428262690e-2 2.319959700624e-2 -1.547928985321e-2 1.910723734093e-2 7.031412822472e-3 -6.213556016576e-3 4.750337732997e-3 -9.762100819948e-3 -4.302808127056e-3 5.451593513236e-3 -2.297129525899e-3 -1.833983469062e-2 -1.478128853356e-2 -2.440762722355e-2 
5.833391025743e-3 8.893622775634e-4 9.603236254946e-3 2.285390734412e-2 6.077134335724e-3 1.401151155140e-2 -1.911864820855e-3 -1.707246161793e-2 -9.235196283187e-3 1.973623699216e-2 1.052731416266e-2 -6.265145270570e-3 5.557694984500e-4 2.711912502060e-2 -2.459917043769e-2 1.156307026643e-2 -6.697710371457e-3 6.767249038805e-4 -1.375548513668e-3 1.864749907292e-2 -4.894299749379e-3 -4.059449405164e-3 -2.126563535508e-2 -8.209386965559e-4 -1.354878318582e-2 4.463399696237e-3 -1.412138390462e-2 2.772343049843e-2 -2.876987583809e-2 -1.074787124101e-2 -1.550101601236e-2 1.061384337743e-2 1.403468309871e-3 -1.715622333529e-2 -2.440711042113e-2 1.989276762458e-2 9.081026048301e-3 2.037130987937e-2 5.290193944925e-3 -1.785032396329e-3 -1.618103272784e-2 9.772701351290e-3 1.209188348153e-2 9.644927834690e-3 2.510741174967e-2 -2.623751003736e-2 -6.195527016787e-3 2.142909048099e-2 1.206901795534e-2 -1.737296857896e-2 -2.025006579388e-3 -2.194543663692e-2 -2.065639757123e-2 -5.301110198458e-3 6.690243962019e-2 
2.233649101832e-2 5.730538824201e-3 -7.207039535850e-3 1.776179277823e-2 -6.640073389711e-3 2.486703301190e-2 2.048017954935e-3 -5.563534252896e-3 -1.939136807885e-2 -2.781134531423e-2 -2.564707573363e-2 1.212207219741e-2 4.185835914528e-2 -2.885373409689e-2 8.750767998202e-3 1.523182308603e-2 -1.022997714891e-2 1.225549249892e-2 -2.476931413105e-2 1.512106815573e-2 -8.701050382232e-3 -9.292639590050e-3 5.858373939445e-3 -2.315273276159e-3 2.397582737508e-2 4.030934968349e-3 2.514145695523e-3 2.441089544568e-2 1.081480790313e-2 -8.671023900978e-3 -1.193075182061e-2 -9.369159305791e-3 -8.287285719405e-3 -1.082651547292e-2 6.468387081290e-3 -3.231567346324e-3 1.890374759119e-2 -7.189715934349e-3 2.335374874169e-3 2.054614882045e-2 5.982527338091e-4 -9.079645586688e-4 -1.056188491935e-2 8.725393334715e-3 -6.847013528908e-3 -1.514880840887e-2 1.795486063988e-2 -1.808572864908e-2 1.852575072207e-2 -8.002956112961e-4 7.010111408499e-3 3.109578004169e-3 -1.432759633009e-2 1.333255590740e-2 -3.384512817493e-3 
4.644155582963e-4 9.381427026964e-3 -3.916495651461e-3 -9.184545539407e-3 -7.412840708142e-3 -7.118589766741e-3 8.160892937448e-3 -3.092075251647e-3 9.532302560929e-3 -3.990630266322e-2 -1.240937091947e-2 2.108222690763e-2 7.568323169877e-4 -1.092666430409e-2 1.844006524272e-2 -8.315825178064e-3 2.187979748514e-2 8.274179130447e-3 5.548505445718e-3 3.980453740468e-3 2.762239959081e-3 -8.104601022825e-3 -9.528908451130e-3 -1.136246112760e-2 2.121846496737e-2 -3.440769236536e-3 -8.461463568261e-3 -9.412687260619e-3 -2.130166845602e-2 3.379633456200e-3 2.646369691368e-2 -3.693128229656e-3 -2.010654504893e-2 -3.202715559808e-2 1.450889919703e-2 -2.654791468799e-2 1.224417326949e-2 -2.272543954063e-2 2.755728092854e-3 -3.524583003272e-3 -1.601326501416e-3 4.669605492913e-3 1.243588784956e-2 -6.112665380251e-5 2.708776542385e-2 2.641349893130e-3 -1.019694093760e-2 -1.265515766866e-2 -9.751907698892e-3</matrix>
        </property>
        <property dictRef="siesta:ftot">
          <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.382358450442e-2 1.203912370457e-1 -1.370454340351e-2</array>
        </property>
        <property dictRef="siesta:fmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.690243962019e-2</scalar>
        </property>
        <property dictRef="siesta:fres">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">1.576825969087e-2</scalar>
        </property>
        <property dictRef="siesta:cfmax">
          <scalar dataType="fpx:real" units="siestaUnits:evpa">6.690243962019e-2</scalar>
        </property>
      </propertyList>
      <propertyList dictRef="siesta:mulliken" title="Mulliken Population Analysis">
        <propertyList title="Unpolarized">
          <propertyList title="C">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom        1">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015794391796e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.962153825375e-1 5.082310173599e-1 4.677830699608e-1 7.486954777541e-1 4.558646563847e-1 4.969976235193e-1 1.911716091237e-1 4.871750191573e-1 4.874828347827e-2 3.096033981055e-2 7.262029670343e-3 3.130950744355e-2 4.538037559616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        2">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022417627902e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.033986363782e-1 5.032902992902e-1 4.694731543196e-1 7.639775986542e-1 4.589665345417e-1 4.709252484623e-1 1.832642589598e-1 5.068019580265e-1 4.615845915195e-2 2.649614569536e-2 5.801596495188e-3 3.500557350151e-2 4.885816442584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        3">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990671855211e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.910347227745e-1 5.850223680502e-1 3.935357877881e-1 5.827957913725e-1 4.029423131110e-1 5.344627055783e-1 3.049495719362e-1 5.069285680615e-1 4.970070221323e-2 6.452211935585e-2 6.119336460712e-2 5.694922820602e-2 5.663461215692e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        4">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033633463983e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.163512871085e-1 4.984909893538e-1 4.704561455869e-1 7.519710718255e-1 4.925171435921e-1 4.928144432875e-1 1.957976204552e-1 4.561150868046e-1 4.790652346359e-2 2.824965818053e-2 1.247309574980e-2 2.593673231515e-2 4.455366625956e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        5">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012928546226e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.952946129374e-1 5.086245908457e-1 4.563980672747e-1 7.551868913887e-1 4.587513318090e-1 5.001593575825e-1 1.910754756740e-1 4.868699407703e-1 4.752320024994e-2 3.013146148877e-2 7.001434895638e-3 2.954105037848e-2 4.637113093085e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        6">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996429335026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.012173114796e-1 5.804195968507e-1 4.069116151809e-1 5.916151610965e-1 3.981006830120e-1 4.846565567627e-1 2.939385302959e-1 5.551995173270e-1 5.600829828103e-2 5.499664889035e-2 6.096515324522e-2 6.283060758548e-2 4.956965501867e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        7">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984410919643e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.972581961438e-1 5.834103846252e-1 3.972691788992e-1 5.843426629995e-1 3.885556002942e-1 4.979497445126e-1 2.891480609589e-1 5.635282853343e-1 5.367040881253e-2 5.066050643302e-2 6.424893757134e-2 6.414005268390e-2 5.022890037448e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        8">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017002959549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917434918602e-1 5.097045461753e-1 4.581775566445e-1 7.575189440992e-1 4.595378684960e-1 4.960261456549e-1 1.929629414800e-1 4.875073874559e-1 4.747912652208e-2 3.133252015146e-2 7.236909552192e-3 3.084901720646e-2 4.692650425034e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom        9">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989250968748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802999596972e-1 5.176941369256e-1 4.570471980355e-1 7.503732515422e-1 4.327221811874e-1 4.956336864290e-1 1.816466704724e-1 5.113958914764e-1 4.700502421634e-2 3.045649278709e-2 3.931667456347e-3 3.434666828022e-2 4.669814024278e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       10">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998875883846e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.759287005056e-1 5.203299158811e-1 4.440865412209e-1 7.530523056141e-1 4.537257099301e-1 5.029452612612e-1 1.796862518241e-1 5.013163941322e-1 4.660865737130e-2 3.501769951973e-2 3.499431205971e-3 3.420386467984e-2 4.847515069958e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       11">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009243500679e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.957548652077e-1 5.095631560501e-1 4.282040312506e-1 7.489246008940e-1 4.721332321965e-1 5.156595407328e-1 1.874488466165e-1 4.857841422651e-1 4.659756019198e-2 3.471751327384e-2 6.338451348186e-3 2.902957665509e-2 4.908798399609e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       12">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974019803206e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.920351373147e-1 5.842791096787e-1 4.094670405480e-1 5.707892421606e-1 3.801014057044e-1 5.376923369174e-1 2.987625764766e-1 5.229179176365e-1 4.961829768909e-2 5.639915910562e-2 6.765238773531e-2 5.371621178452e-2 5.058898045465e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       13">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018802708596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.979690531451e-1 5.063459538921e-1 4.624744035818e-1 7.680660959234e-1 4.509426165122e-1 4.984266259696e-1 1.806604810282e-1 4.922674833639e-1 4.816306484769e-2 3.167432144848e-2 4.518339447808e-3 3.041164017763e-2 4.688262925843e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       14">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020675863079e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.011889273704e-1 5.047093182582e-1 4.675886713412e-1 7.602630863567e-1 4.620282316016e-1 4.730015765128e-1 1.837978500226e-1 5.060569475975e-1 4.542266566080e-2 2.700424803302e-2 5.386168346556e-3 3.561099531051e-2 4.861717666698e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       15">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996384294512e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928341795433e-1 5.825559241672e-1 3.960096617036e-1 5.914571527589e-1 4.118992164323e-1 5.314060175035e-1 3.050684355317e-1 4.965431769353e-1 5.019971734358e-2 6.371404272250e-2 6.011954958530e-2 5.749669062401e-2 5.708052966081e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       16">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.033201692650e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.154679867726e-1 4.982374365547e-1 4.679545876344e-1 7.537647011131e-1 4.811414876253e-1 4.948008791047e-1 1.985539319629e-1 4.629541020881e-1 4.763903876099e-2 2.958336985740e-2 1.151317849847e-2 2.558287716541e-2 4.600811551227e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       17">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013334677966e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.950556506975e-1 5.097185502667e-1 4.530284054189e-1 7.550816486231e-1 4.682538282644e-1 5.057908656172e-1 1.857457742940e-1 4.796157112329e-1 4.723735587960e-2 3.270976901456e-2 5.978926901278e-3 2.869061905119e-2 4.642757270453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       18">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993982665001e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.967125531003e-1 5.830326139327e-1 3.916255139135e-1 5.991843827863e-1 3.961799529586e-1 4.948890819910e-1 2.931539474697e-1 5.538314368179e-1 5.799518477752e-2 5.830756956113e-2 5.743456237649e-2 6.127654467964e-2 5.035932063590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       19">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.979493130769e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.962337795370e-1 5.842949424132e-1 4.067638331567e-1 5.663179530460e-1 3.916472555446e-1 4.982443118346e-1 2.960727436874e-1 5.597301568034e-1 5.140354069999e-2 4.701760063404e-2 6.841935499036e-2 6.450448678722e-2 4.884317163461e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       20">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012874560233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.901638603091e-1 5.114441120415e-1 4.619022124565e-1 7.478848473264e-1 4.667099767710e-1 4.972186198364e-1 1.975008349481e-1 4.784334158930e-1 4.776347697615e-2 3.045260679306e-2 8.371267205116e-3 2.935708526616e-2 4.567224441048e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       21">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997504403523e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792309276271e-1 5.182158949376e-1 4.486287965690e-1 7.604506509474e-1 4.459671146931e-1 5.053799031117e-1 1.750037858943e-1 5.007318892551e-1 4.784377237067e-2 3.255957042228e-2 2.301140935027e-3 3.443653616022e-2 4.675442059925e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       22">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999770607715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822136339921e-1 5.166170700611e-1 4.439037369884e-1 7.560763031291e-1 4.484600670352e-1 5.013470080959e-1 1.784919855899e-1 5.067782551568e-1 4.563822964880e-2 3.353407134659e-2 2.898615547730e-3 3.489543118165e-2 4.891619994185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       23">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994645630265e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781130959336e-1 5.197833253762e-1 4.378602842862e-1 7.474689943967e-1 4.456417453766e-1 5.066020422058e-1 1.812822605467e-1 5.098049224228e-1 4.570476110163e-2 3.351169058837e-2 2.960089791366e-3 3.568137875797e-2 5.023103948091e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       24">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015591392570e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.946412744183e-1 5.098216517288e-1 4.521065421392e-1 7.519531661425e-1 4.888552960389e-1 5.030038063372e-1 1.906930310408e-1 4.644546666401e-1 4.650353754621e-2 3.227390949605e-2 8.503184686730e-3 2.649336944221e-2 4.628795691301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       25">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011542603795e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.984220707999e-1 5.076690112509e-1 4.527545827158e-1 7.378161105742e-1 4.738839229618e-1 5.005489548547e-1 1.967518298108e-1 4.812668765590e-1 4.634657091269e-2 3.403270474747e-2 7.805046251373e-3 2.704142231016e-2 4.720350004588e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       26">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024443785005e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.001304487897e-1 5.045364814417e-1 4.664821224857e-1 7.705403886243e-1 4.555422674536e-1 4.777800521560e-1 1.817640464291e-1 5.054579787195e-1 4.643682357969e-2 2.653600362245e-2 5.765115923769e-3 3.452499803903e-2 4.894705774104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       27">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.986938212624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.937348223555e-1 5.867687060049e-1 3.878490891240e-1 5.590368330313e-1 4.277974292973e-1 5.422605801985e-1 3.022635238297e-1 5.048929804951e-1 4.695332001735e-2 6.422915066696e-2 6.879860209229e-2 4.966040804455e-2 5.269276746702e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       28">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975320325189e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.891323347007e-1 5.886711966760e-1 4.030351780507e-1 5.944378657080e-1 3.644994285476e-1 5.405375704125e-1 2.859710305571e-1 5.292304883957e-1 5.249925310240e-2 5.379391755527e-2 5.436561381691e-2 6.617811962955e-2 5.296832803653e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       29">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.982551334550e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.995106672802e-1 5.798867833248e-1 4.059457393890e-1 5.843222912041e-1 4.004378569317e-1 5.324155192603e-1 2.961858570230e-1 5.067368934488e-1 4.988129124821e-2 5.690144651462e-2 6.481409774134e-2 5.411530731355e-2 5.139758386996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       30">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993326840073e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.952364288341e-1 5.805762299005e-1 3.999611462164e-1 5.891828385830e-1 4.085432935328e-1 5.295023835412e-1 3.026719793106e-1 5.022111394710e-1 5.030776205196e-2 6.461948662640e-2 6.049695945243e-2 5.493382438273e-2 5.508336816959e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       31">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.032149663199e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.176525040148e-1 4.962812828953e-1 4.647837053273e-1 7.789269786188e-1 4.637207661647e-1 4.752579477437e-1 1.744382797048e-1 5.012523476188e-1 4.698925794973e-2 2.667457633505e-2 6.076076971664e-3 3.195006575051e-2 4.814587410378e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       32">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000177583790e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765417032867e-1 5.173388048767e-1 4.491193073455e-1 7.536670099725e-1 4.462159558035e-1 4.957062753092e-1 1.837999764615e-1 5.089308762855e-1 4.628031315219e-2 3.363400444071e-2 2.876853173767e-3 3.785708277803e-2 4.820942090453e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       33">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994565362859e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798965821256e-1 5.172708576612e-1 4.583117258219e-1 7.461170073827e-1 4.376462339613e-1 4.929978035005e-1 1.859601348780e-1 5.102863085890e-1 4.683459680563e-2 3.179515165418e-2 4.555765085808e-3 3.601678808670e-2 4.687640730621e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       34">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011908328239e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.935289881092e-1 5.095413697642e-1 4.405316872092e-1 7.562009784866e-1 4.713235526394e-1 5.152208125028e-1 1.848736225049e-1 4.772585101643e-1 4.956433086304e-2 3.502291210893e-2 5.400854344694e-3 2.767539489990e-2 4.576531464216e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       35">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.009356003943e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971647243177e-1 5.082710889681e-1 4.412586905887e-1 7.596580737422e-1 4.626665804523e-1 5.156276209554e-1 1.795937310857e-1 4.827914077386e-1 4.985511645441e-2 3.365658395677e-2 4.733204918556e-3 2.854282997987e-2 4.553635078462e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       36">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974266948475e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.918736789425e-1 5.858362133114e-1 4.049822632707e-1 5.735711028923e-1 3.853624814887e-1 5.358475201183e-1 2.969115206490e-1 5.225127298780e-1 5.049578730648e-2 5.645222711355e-2 6.518318669502e-2 5.467994691416e-2 5.055828989526e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       37">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995710055443e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.817453968751e-1 5.154369135036e-1 4.622078558146e-1 7.499084346361e-1 4.470014089660e-1 4.911770703879e-1 1.885312793917e-1 4.946288543183e-1 4.798383439401e-2 3.386628626517e-2 5.300947428703e-3 3.266808616051e-2 4.525368730088e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       38">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997572682088e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839548683358e-1 5.147156960827e-1 4.512099669867e-1 7.581500573457e-1 4.552473165917e-1 4.915367284422e-1 1.814282432097e-1 4.986668581517e-1 4.630330202795e-2 3.132130955986e-2 4.677348183018e-3 3.365249477361e-2 4.670849239745e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       39">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000602964813e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.801754522162e-1 5.177056490571e-1 4.505410519948e-1 7.602061623239e-1 4.580980988319e-1 4.963257337871e-1 1.758643096757e-1 4.970140248917e-1 4.617570311612e-2 3.385700177514e-2 2.779013629135e-3 3.390363952294e-2 4.795712399157e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       40">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996281590024e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828089772357e-1 5.168261508386e-1 4.543593241365e-1 7.630355782956e-1 4.446216010783e-1 4.970321709639e-1 1.722261647385e-1 5.013209914285e-1 4.770255884740e-2 3.507094372136e-2 1.900052279468e-3 3.277055314558e-2 4.660652331444e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       41">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000762187223e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829805636622e-1 5.146398898130e-1 4.529248484229e-1 7.634332846071e-1 4.475667115213e-1 4.917097158518e-1 1.776775642736e-1 5.049156611788e-1 4.584088352083e-2 3.397998858295e-2 3.659856039217e-3 3.370924918313e-2 4.772397056616e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       42">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997868258412e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.871519185438e-1 5.138734101061e-1 4.511508153673e-1 7.646547816375e-1 4.529623031721e-1 5.034229617591e-1 1.685523227656e-1 4.925173964839e-1 4.844025857934e-2 3.497631624207e-2 2.891904281313e-3 3.218174381296e-2 4.509212566103e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       43">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000894495492e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.869897900049e-1 5.135485834562e-1 4.478646003118e-1 7.699900162507e-1 4.551706673996e-1 5.048324068040e-1 1.687786650451e-1 4.906923214657e-1 4.840506445207e-2 3.546675521432e-2 2.136317732936e-3 3.172899398305e-2 4.529031337185e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       44">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992122152606e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802593830937e-1 5.169192883932e-1 4.514931824223e-1 7.466713259794e-1 4.465113715036e-1 5.020552533222e-1 1.885381432506e-1 4.945296173230e-1 4.878158155640e-2 3.541454596753e-2 3.757440963112e-3 3.166533374034e-2 4.552568509068e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       45">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013322923495e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.926812227476e-1 5.097508490009e-1 4.846940946768e-1 7.397301272795e-1 4.414482772737e-1 4.603623831135e-1 2.009161707710e-1 5.217788190766e-1 4.529412743966e-2 2.442710609448e-2 8.515400529374e-3 3.588471541779e-2 4.783963007464e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       46">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000072988287e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781001343889e-1 5.182174559494e-1 4.463602696904e-1 7.611819421924e-1 4.463656294704e-1 5.016636326586e-1 1.754852671243e-1 5.061855305070e-1 4.726927549132e-2 3.335500148936e-2 2.258724742181e-3 3.602339157989e-2 4.760673300258e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       47">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993291282065e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803461817207e-1 5.187255140038e-1 4.472818507117e-1 7.463178778982e-1 4.477855522659e-1 4.996785608686e-1 1.831663793649e-1 5.056044949887e-1 4.710617785954e-2 3.289750373489e-2 4.068451477541e-3 3.292069296103e-2 4.739204420914e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       48">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014466370761e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.985819817559e-1 5.057529760200e-1 4.962800129697e-1 7.343736196423e-1 4.474228707323e-1 4.499561936310e-1 2.053811632030e-1 5.153098463031e-1 4.489197813708e-2 2.420086230438e-2 1.011774374966e-2 3.515701367264e-2 4.704010863991e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       49">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994235712198e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.768611802374e-1 5.186882394378e-1 4.500341584408e-1 7.422102386533e-1 4.425269630670e-1 5.033564102086e-1 1.919499815875e-1 5.017616530390e-1 4.835461920535e-2 3.508501469472e-2 4.791652363884e-3 3.276196732178e-2 4.585363394117e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       50">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991917412563e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.761677326532e-1 5.215555417826e-1 4.411495872036e-1 7.498999029946e-1 4.432402049693e-1 5.050506772974e-1 1.783341689117e-1 5.114496600631e-1 4.765747618508e-2 3.279548448887e-2 2.685957131769e-3 3.382089801057e-2 4.811012087149e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       51">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998291319869e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.753042779035e-1 5.204148387489e-1 4.501911972051e-1 7.507412416885e-1 4.390562942989e-1 4.997140880946e-1 1.801639625680e-1 5.135195372342e-1 4.730710798831e-2 3.235411889108e-2 2.791637182277e-3 3.864744361524e-2 4.808557445060e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       52">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.024531170956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.061473052360e-1 5.003220063789e-1 4.859316469097e-1 7.657892545602e-1 4.523418468693e-1 4.586927861126e-1 1.855609362179e-1 5.077406712597e-1 4.543433178166e-2 2.535106762928e-2 8.312416855479e-3 3.560658261866e-2 4.730031852685e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       53">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995840464332e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781776974805e-1 5.186171957886e-1 4.494070344469e-1 7.581893494785e-1 4.454933340573e-1 4.996266744022e-1 1.789220192072e-1 5.040887727457e-1 4.680363114484e-2 3.393955884285e-2 2.487597070348e-3 3.261732477319e-2 4.747027489385e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       54">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996245713867e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.831742595876e-1 5.163872054491e-1 4.493585322806e-1 7.606417349354e-1 4.499151116959e-1 5.003500436694e-1 1.756283356560e-1 4.986611656557e-1 4.765745894163e-2 3.350829162775e-2 3.137700672264e-3 3.138963840373e-2 4.643623529153e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       55">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002941860581e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.841218601265e-1 5.150787319118e-1 4.558362288382e-1 7.516062403614e-1 4.472499693342e-1 4.975119045845e-1 1.799819960866e-1 5.032266423638e-1 4.821964668567e-2 3.282340173878e-2 3.839673062311e-3 3.700347330948e-2 4.644209217797e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       56">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022051545038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.038641425162e-1 5.030490580012e-1 4.950421424963e-1 7.514312311150e-1 4.539103419243e-1 4.511994776272e-1 1.946312042185e-1 5.086112572045e-1 4.470494071331e-2 2.389318313586e-2 9.211757450376e-3 3.535044562363e-2 4.715236301134e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       57">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995082876588e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.812352237141e-1 5.167433109443e-1 4.513623416499e-1 7.525527542570e-1 4.449545218772e-1 5.024457048552e-1 1.811896315538e-1 4.999254764839e-1 4.817882116682e-2 3.473907790804e-2 3.603237655092e-3 3.199357204885e-2 4.615920247356e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       58">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996231242066e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829203220333e-1 5.169691562220e-1 4.505206195194e-1 7.639157431482e-1 4.531843900360e-1 4.973380531286e-1 1.703342312933e-1 4.995356562664e-1 4.674471327495e-2 3.274637379355e-2 2.227322198652e-3 3.238945825675e-2 4.740520289525e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       59">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992432992841e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790020196508e-1 5.187965404169e-1 4.502343683982e-1 7.515744804418e-1 4.486745668137e-1 4.958597924240e-1 1.812279678756e-1 5.030115787837e-1 4.738448535455e-2 3.224204454993e-2 4.001431118145e-3 3.379073088942e-2 4.663298612447e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       60">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996150522257e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.804089418715e-1 5.166882291742e-1 4.655105706948e-1 7.459063252716e-1 4.465130927496e-1 4.867070069541e-1 1.918909861795e-1 4.962189693269e-1 4.784402059691e-2 3.389334507670e-2 6.152941432732e-3 3.324276396406e-2 4.517332896480e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       61">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011571284242e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.938668347670e-1 5.087967633143e-1 4.800788997874e-1 7.498828254739e-1 4.495791428486e-1 4.616708958371e-1 1.935664527282e-1 5.134638681313e-1 4.498408307246e-2 2.550247702864e-2 8.095602370229e-3 3.430401535460e-2 4.777942352836e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       62">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995979574624e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803303955295e-1 5.175410622644e-1 4.457611707010e-1 7.489806611139e-1 4.525962198149e-1 5.058091873864e-1 1.823550422708e-1 4.974556659142e-1 4.776528121601e-2 3.436000312221e-2 3.957120767125e-3 3.308055705526e-2 4.598720746806e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       63">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997460172856e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.808999025457e-1 5.174421126561e-1 4.473159431413e-1 7.679637559281e-1 4.502731105343e-1 5.038092240899e-1 1.697826927085e-1 4.977096804658e-1 4.843791939298e-2 3.375306634986e-2 1.946756373617e-3 3.185113194522e-2 4.627487672481e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       64">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.001571826084e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760454850304e-1 5.198221269115e-1 4.537344756199e-1 7.567310228836e-1 4.485744000581e-1 4.925709259744e-1 1.822478675792e-1 5.044092484271e-1 4.619744516974e-2 3.562335963666e-2 3.458182903563e-3 3.417081775294e-2 4.798646813706e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       65">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.003565837403e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.847615016354e-1 5.144974713916e-1 4.540352775573e-1 7.562522056978e-1 4.547212713525e-1 4.911531261988e-1 1.799562398703e-1 5.015342481768e-1 4.611429555932e-2 3.262187610034e-2 4.057508665013e-3 3.639084198097e-2 4.746997321721e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       66">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994715814294e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.776266375126e-1 5.186902112584e-1 4.453361088065e-1 7.505475580673e-1 4.388425102377e-1 5.066605033328e-1 1.818491713363e-1 5.076930315217e-1 4.823593484471e-2 3.400429837893e-2 3.013664465832e-3 3.557446923327e-2 4.664171529804e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       67">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017335482932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.972011214772e-1 5.076880092068e-1 4.396036243282e-1 7.629207290110e-1 4.710597797697e-1 5.121880562639e-1 1.834922219892e-1 4.809275731064e-1 4.837921536491e-2 3.412373896043e-2 5.281429237097e-3 2.715007150461e-2 4.731991271235e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       68">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984455385038e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.889348413770e-1 5.875771800530e-1 3.881441961812e-1 5.825619350258e-1 3.881894334380e-1 5.496905633381e-1 2.944253959874e-1 5.218336735390e-1 5.188248123954e-2 5.943124169036e-2 6.133420888315e-2 5.698813546717e-2 5.346209881849e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       69">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018570289519e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.942995680331e-1 5.086141656570e-1 4.895770181187e-1 7.444845991772e-1 4.495120235327e-1 4.567781112650e-1 1.991576263899e-1 5.118562070883e-1 4.506390398057e-2 2.408355330366e-2 8.866606807640e-3 3.877288556259e-2 4.750402060207e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       70">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014134319676e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.904432240814e-1 5.130613987380e-1 4.707271781921e-1 7.680313425240e-1 4.360341042968e-1 4.748036437685e-1 1.709055115904e-1 5.248864000689e-1 4.700060819845e-2 2.609285477571e-2 3.863324422862e-3 3.868912759308e-2 4.959560142594e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       71">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977897449270e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944482628330e-1 5.864934802795e-1 3.773837358825e-1 5.810281273425e-1 3.948515284405e-1 5.501509241938e-1 2.912799971520e-1 5.222480831947e-1 5.013653104277e-2 6.120377482036e-2 6.340203121865e-2 5.166787951167e-2 5.360309335803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       72">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.015981337920e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.958618899312e-1 5.077442334463e-1 4.462385967075e-1 7.571772458091e-1 4.787833671888e-1 5.055612241183e-1 1.899485394323e-1 4.742826373877e-1 4.676505572840e-2 3.372551968054e-2 6.799579043636e-3 2.622481795968e-2 4.686863148693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       73">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.012190038906e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929482463141e-1 5.089911626220e-1 4.624798411689e-1 7.590145368215e-1 4.611613734460e-1 4.960145289712e-1 1.883486467675e-1 4.820937643578e-1 4.818694252748e-2 3.106155649789e-2 7.796809668674e-3 2.857318887533e-2 4.551944086727e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       74">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995325754696e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.784099994890e-1 5.188458910939e-1 4.407280330331e-1 7.525337298900e-1 4.534659642989e-1 5.031960049204e-1 1.774996108356e-1 5.055123788511e-1 4.597892868056e-2 3.310896351167e-2 2.863312856651e-3 3.408303369733e-2 4.909990353809e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       75">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995274221748e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.802090824542e-1 5.173928854157e-1 4.411490778699e-1 7.525755430159e-1 4.604972058262e-1 5.025183959809e-1 1.800722216523e-1 4.975905223275e-1 4.549364801895e-2 3.337339687839e-2 4.108337773073e-3 3.213956799437e-2 4.815433654077e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       76">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014952905122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.008277767162e-1 5.068259747787e-1 4.619565324815e-1 7.501593651345e-1 4.640409962038e-1 5.080644220487e-1 1.859124162477e-1 4.748673874595e-1 4.962000254999e-2 3.518799293011e-2 5.963204708477e-3 2.690743846443e-2 4.461939539841e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       77">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.038802371482e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.128123612586e-1 5.028226511071e-1 4.796793310200e-1 7.593372823978e-1 4.975087662913e-1 4.880749802235e-1 1.877412773747e-1 4.505049326180e-1 4.813094907353e-2 2.892764148440e-2 1.300550483821e-2 2.459176787856e-2 4.566492591661e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       78">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.974526653156e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.968634809300e-1 5.871312545893e-1 4.186874154317e-1 5.492918325422e-1 3.967457540537e-1 5.055205292363e-1 2.902250891000e-1 5.542083134581e-1 4.987727557042e-2 4.312381327938e-2 7.130218441173e-2 6.394070375200e-2 4.760900680127e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       79">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996440677007e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.980988870651e-1 5.825273378388e-1 3.779770775762e-1 6.081482616901e-1 4.066365095858e-1 5.102293205923e-1 2.881699719164e-1 5.397367364240e-1 6.082611768880e-2 6.584425706448e-2 5.064278383428e-2 5.774445132209e-2 4.985896440894e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       80">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.023896149837e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.018159777512e-1 5.054628831488e-1 4.612724692275e-1 7.622174606346e-1 4.542950924970e-1 5.054287863008e-1 1.769124604366e-1 4.918630705777e-1 4.937227949003e-2 3.455289487188e-2 3.178313393711e-3 3.004915162370e-2 4.747530988316e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       81">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.990388775765e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.017172454023e-1 5.801217678131e-1 4.112980579922e-1 5.919568881692e-1 3.769507044019e-1 5.304646410210e-1 2.973570374452e-1 5.222880511487e-1 5.234209300186e-2 5.431325463889e-2 5.866737994503e-2 5.979458107308e-2 5.311707371206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       82">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981380195691e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.913519244610e-1 5.863932415688e-1 3.821102380101e-1 5.578695766436e-1 4.263886531290e-1 5.421668640530e-1 3.056223955774e-1 5.047746797336e-1 4.671682983005e-2 6.500630349174e-2 6.767096890015e-2 5.113811619334e-2 5.417040409969e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       83">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019671125569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.014892106720e-1 5.046879500828e-1 4.618612486953e-1 7.704562489548e-1 4.545246733012e-1 4.796718022356e-1 1.762363783905e-1 5.083118176088e-1 4.634360287075e-2 2.718894195517e-2 4.643289145737e-3 3.518400753208e-2 4.907195412470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       84">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994976274854e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799595380183e-1 5.167420892968e-1 4.570911628706e-1 7.549306521769e-1 4.413673393548e-1 4.947610619631e-1 1.794217682839e-1 5.061524844461e-1 4.749129303482e-2 3.072047811278e-2 3.385364407351e-3 3.641950937549e-2 4.653353351284e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       85">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.977451198435e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.893318966665e-1 5.894189038209e-1 3.946893236399e-1 5.511553353961e-1 4.193367461974e-1 5.436504837710e-1 2.964439216716e-1 5.156873989590e-1 4.688600772233e-2 5.928397878474e-2 7.001127652907e-2 4.972312267777e-2 5.183280259839e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       86">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998013578167e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.016133468586e-1 5.794661289458e-1 3.936265120812e-1 6.059202858507e-1 3.950209370439e-1 5.355097110599e-1 2.904444111346e-1 5.140328793401e-1 5.208922526975e-2 5.974536582512e-2 5.482330399600e-2 5.900681901074e-2 5.671465175056e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       87">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019136820488e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.020117273575e-1 5.034983724580e-1 4.872178340376e-1 7.605974294883e-1 4.512761697349e-1 4.557641615493e-1 1.857852450172e-1 5.125064100030e-1 4.545699345056e-2 2.546132272717e-2 6.559738289843e-3 3.505963097917e-2 4.794178539584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       88">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995315489345e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.851796966930e-1 5.155190887644e-1 4.520397860688e-1 7.533592011655e-1 4.495303516081e-1 4.952703143555e-1 1.783628623966e-1 5.034195903654e-1 4.667306204596e-2 3.179104024649e-2 3.622294182272e-3 3.354722800514e-2 4.700097344803e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       89">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975346178163e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.871536906840e-1 5.908488684972e-1 4.064333072195e-1 5.572984405556e-1 3.927628891413e-1 5.371402542286e-1 2.993856491246e-1 5.258942125782e-1 4.836990162652e-2 5.703568282803e-2 6.847624117814e-2 5.376784166869e-2 5.077919883219e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       90">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.027156279122e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.029903564851e-1 5.074643377230e-1 4.311120608974e-1 7.746183745294e-1 5.056805282180e-1 5.217541923146e-1 1.717748413271e-1 4.518654262956e-1 4.908711696967e-2 3.238461101088e-2 8.795747038423e-3 2.312617347245e-2 4.650251284071e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       91">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995763666509e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788509927183e-1 5.174646702636e-1 4.557396551663e-1 7.473517428509e-1 4.406593614579e-1 5.065580749072e-1 1.845197130398e-1 4.981944099663e-1 4.987288303414e-2 3.614506372663e-2 2.916365711618e-3 3.225756509056e-2 4.523316857597e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       92">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.989874240155e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780728626839e-1 5.187581111342e-1 4.478552026453e-1 7.529666790903e-1 4.431937281854e-1 5.035794076685e-1 1.768838852116e-1 5.053870904026e-1 4.755212670299e-2 3.301284489680e-2 2.894813364817e-3 3.321154378948e-2 4.650594437880e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       93">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.035553811104e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.186652444326e-1 4.966074874394e-1 4.784682610515e-1 7.460762558403e-1 4.854425585452e-1 4.836978489102e-1 2.044157881494e-1 4.628367183450e-1 4.765236110023e-2 2.590883270335e-2 1.383394328038e-2 2.749442897103e-2 4.445408233528e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       94">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985486668069e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.838339612907e-1 5.878249677123e-1 3.869121310962e-1 5.882722875328e-1 3.971722254030e-1 5.378690389606e-1 3.022203418779e-1 5.128864802178e-1 5.062947914374e-2 6.323237932758e-2 5.796726420090e-2 5.880838432140e-2 5.785772698399e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       95">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.021530506814e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.037508733926e-1 5.038028487376e-1 4.702869618247e-1 7.633768119717e-1 4.585895523775e-1 4.716161300331e-1 1.819086376096e-1 5.060980055592e-1 4.596612767647e-2 2.696462507446e-2 5.236127402584e-3 3.514099798139e-2 4.879280717292e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       96">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017220784283e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.989866150796e-1 5.053496706453e-1 4.670244854862e-1 7.557124079024e-1 4.465239321110e-1 4.929004365810e-1 1.917217631714e-1 4.969968943012e-1 4.794239037602e-2 3.068278214789e-2 6.101319949582e-3 3.133167759181e-2 4.594640893939e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       97">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011088403533e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.919230227169e-1 5.096133051525e-1 4.601104792299e-1 7.503448625124e-1 4.508796624799e-1 4.944238188517e-1 1.977530098226e-1 4.925782861005e-1 4.784851086974e-2 3.079002442626e-2 7.859232594666e-3 3.098750929250e-2 4.597667948357e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       98">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.991731157299e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.990603179937e-1 5.795274936205e-1 4.067756995272e-1 5.795290549201e-1 3.984885855421e-1 4.740423389312e-1 3.025567509537e-1 5.645678640885e-1 5.276082153500e-2 4.807679492716e-2 6.855043272285e-2 6.668994386878e-2 5.110505866826e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom       99">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995049482433e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.052871682048e-1 5.768640376572e-1 3.941222738388e-1 6.055481152659e-1 4.069798898643e-1 4.754029518112e-1 2.934075279506e-1 5.528861876367e-1 5.639545863779e-2 5.517693206767e-2 5.937249592479e-2 6.251646058552e-2 5.108998298788e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      100">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.008727521658e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.929778864445e-1 5.091871160155e-1 4.583260389561e-1 7.510706575823e-1 4.489252509363e-1 4.983866190696e-1 1.949641270800e-1 4.909257300013e-1 4.838599011919e-2 3.277331979239e-2 6.385606333915e-3 3.076802652456e-2 4.565115280178e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      101">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014622690808e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.884482631546e-1 5.134339055626e-1 4.704096351821e-1 7.544222596907e-1 4.455285298948e-1 4.759211352290e-1 1.852637363562e-1 5.190421597838e-1 4.586803532025e-2 2.584511493802e-2 5.753039598569e-3 3.577270849781e-2 4.891416759993e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      102">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998444530349e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.760422273358e-1 5.202284794338e-1 4.321438758827e-1 7.548601757983e-1 4.493111553569e-1 5.114511011493e-1 1.804789594045e-1 5.062376345380e-1 4.716369671085e-2 3.402493359225e-2 3.009280810392e-3 3.490036596258e-2 4.859264437397e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      103">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994728699932e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766383609014e-1 5.199037807700e-1 4.474787522734e-1 7.513716235974e-1 4.436881818800e-1 4.990544227278e-1 1.817300607583e-1 5.078871444184e-1 4.649429140141e-2 3.367909858118e-2 3.755561523782e-3 3.455315921711e-2 4.849426188229e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      104">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018041250194e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.971866354159e-1 5.068759647371e-1 4.677573389314e-1 7.619999041841e-1 4.475087868630e-1 4.780659661362e-1 1.831201864124e-1 5.139580709273e-1 4.606403499837e-2 2.642267023196e-2 5.610455092913e-3 3.487508308131e-2 4.859615318191e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      105">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994436687684e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777363988809e-1 5.195949728693e-1 4.471117431625e-1 7.536982919167e-1 4.441901563391e-1 5.062583428521e-1 1.771846858575e-1 5.039257056357e-1 4.815837156954e-2 3.398041505001e-2 2.400578665834e-3 3.338399449831e-2 4.681303038678e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      106">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992992382987e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.762247887043e-1 5.197290455392e-1 4.458945569516e-1 7.513879765054e-1 4.389635490665e-1 5.033092610336e-1 1.799807132277e-1 5.125242663971e-1 4.750237471297e-2 3.331610168194e-2 2.739982951229e-3 3.390538010174e-2 4.751438611335e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      107">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998048147377e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.790663936695e-1 5.176607111116e-1 4.494214491586e-1 7.617529787209e-1 4.456901057391e-1 5.004936721995e-1 1.750746748814e-1 5.044564837093e-1 4.691598420366e-2 3.306630906851e-2 2.360605907759e-3 3.470030965400e-2 4.738846935301e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      108">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997358670105e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.816200286888e-1 5.169162890063e-1 4.457350804961e-1 7.620912450448e-1 4.432317691935e-1 5.056761067627e-1 1.711476097715e-1 5.075933224949e-1 4.675402209560e-2 3.267196233498e-2 1.741350570143e-3 3.427433715230e-2 4.790554649341e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      109">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020156335518e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.998147464213e-1 5.053143242429e-1 4.668891302312e-1 7.584115822985e-1 4.623440095204e-1 5.013952983606e-1 1.837512340376e-1 4.783617234147e-1 4.953887355996e-2 3.513993963644e-2 6.001084547922e-3 2.804885288362e-2 4.514553636311e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      110">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993510635774e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.771113330371e-1 5.184402782624e-1 4.365374078379e-1 7.514222200388e-1 4.573957785895e-1 5.115228397202e-1 1.823391376558e-1 4.943525381851e-1 4.696537705508e-2 3.589620719338e-2 3.489174119184e-3 3.086925834699e-2 4.716908573246e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      111">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017827518552e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.990772475869e-1 5.058688237935e-1 4.527818791640e-1 7.507864884119e-1 4.840591386753e-1 5.072514803407e-1 1.911904216188e-1 4.656816924540e-1 4.757624787156e-2 3.314594134184e-2 7.245545492146e-3 2.737615853064e-2 4.578645327057e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      112">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995350501559e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.004888196774e-1 5.810498368182e-1 3.856282440550e-1 6.077441963807e-1 3.943427756143e-1 5.114931394541e-1 2.925617607351e-1 5.405039750042e-1 6.072263233240e-2 6.546623736549e-2 5.192211593583e-2 5.308153068206e-2 5.034523750451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      113">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014808181068e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.951184604981e-1 5.098201469713e-1 4.612385700639e-1 7.539625498791e-1 4.607043776490e-1 5.027839663078e-1 1.839818705519e-1 4.851672562743e-1 4.805148494047e-2 3.378438361771e-2 5.868685736025e-3 2.761333884273e-2 4.671308973557e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      114">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.984768068351e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.928849204605e-1 5.842554781621e-1 4.048738958578e-1 5.807366227828e-1 3.969189680030e-1 5.050226365131e-1 2.905419182780e-1 5.491363158593e-1 5.490656619676e-2 5.480417824281e-2 6.162813469436e-2 6.178454838552e-2 4.727388491532e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      115">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993517945485e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.040102288341e-1 5.796267200614e-1 4.120841977435e-1 5.917457525156e-1 3.909014243419e-1 5.053020749759e-1 2.888220826459e-1 5.430934945483e-1 5.528427858584e-2 5.616264901963e-2 6.099823021284e-2 5.774607688079e-2 4.774073511915e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      116">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018375753296e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.005333263456e-1 5.041799413614e-1 4.601637806427e-1 7.536363849820e-1 4.832910475016e-1 4.985816214690e-1 1.914545962112e-1 4.660958096736e-1 4.713247512273e-2 3.133236217387e-2 8.044307953865e-3 2.824151327323e-2 4.568858658502e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      117">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993271697618e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.828743997077e-1 5.164978676391e-1 4.493937837059e-1 7.571243130900e-1 4.433486458619e-1 5.016916014664e-1 1.742054282790e-1 5.074942101633e-1 4.720688130183e-2 3.128740161118e-2 2.635053547947e-3 3.235944330065e-2 4.715266794338e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      118">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993877543321e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.798544632592e-1 5.175487484009e-1 4.381601819429e-1 7.535312427985e-1 4.514866137351e-1 5.059707463697e-1 1.798947564901e-1 5.039302070734e-1 4.599417099295e-2 3.280574720765e-2 3.034098162533e-3 3.312356542385e-2 4.854300146402e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      119">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994914194585e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.809462763154e-1 5.180442612024e-1 4.416423330987e-1 7.536591437817e-1 4.536493544145e-1 5.030465925425e-1 1.766365155369e-1 5.034889044061e-1 4.582449547468e-2 3.304055350652e-2 2.918335479237e-3 3.313907167558e-2 4.887835715051e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      120">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994370021098e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797763206663e-1 5.177442053616e-1 4.489084951919e-1 7.555377635884e-1 4.442540241399e-1 5.056051092845e-1 1.763171805608e-1 5.020562590202e-1 4.811206300971e-2 3.364213632513e-2 2.633876713700e-3 3.330023138527e-2 4.648235585104e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      121">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994215984764e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.836545225549e-1 5.158302545034e-1 4.494295123770e-1 7.604830881183e-1 4.452810149343e-1 4.983338046247e-1 1.727536213135e-1 5.072704022636e-1 4.653260277574e-2 3.196981953708e-2 2.355530931459e-3 3.264393971753e-2 4.767787111231e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      122">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995501623251e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.822463832675e-1 5.167309322850e-1 4.449223908393e-1 7.600953181227e-1 4.491438524418e-1 5.066724071829e-1 1.721097773146e-1 5.027175992551e-1 4.744581463171e-2 3.225003892674e-2 1.883723107917e-3 3.210995348835e-2 4.717343238740e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      123">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994815831119e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803047763141e-1 5.169861391689e-1 4.477299107004e-1 7.573062696838e-1 4.461134019484e-1 5.037443967302e-1 1.766723961258e-1 5.024770312775e-1 4.772229496187e-2 3.299520143592e-2 2.290681212447e-3 3.372480425485e-2 4.674852730432e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      124">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.018389454596e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.987176750470e-1 5.075903268550e-1 4.751148689915e-1 7.610025212284e-1 4.496649294380e-1 4.695359790347e-1 1.799512593989e-1 5.148807621813e-1 4.558670764787e-2 2.563650318328e-2 4.830467200735e-3 3.661300377493e-2 4.926445061425e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      125">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997401414006e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780160912451e-1 5.186780018427e-1 4.458292154766e-1 7.545542661017e-1 4.487856793524e-1 5.059918835036e-1 1.784843334765e-1 5.025578984198e-1 4.807092521594e-2 3.344782927674e-2 2.659306108436e-3 3.377394822548e-2 4.655203576100e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      126">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995825919202e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.813320736957e-1 5.167574870704e-1 4.494152735465e-1 7.592525957715e-1 4.437877549048e-1 5.029111824744e-1 1.749715731839e-1 5.034911543201e-1 4.802896615540e-2 3.385152860646e-2 2.330240304389e-3 3.305968276601e-2 4.663640640251e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      127">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.019691031233e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.983784334620e-1 5.073750704710e-1 4.478503422979e-1 7.632085611516e-1 4.808789971744e-1 5.045019387338e-1 1.802499535548e-1 4.756563581848e-1 4.767324852337e-2 3.373404680618e-2 5.210442877561e-3 2.780484760499e-2 4.716879039027e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      128">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993141898095e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.983844652740e-1 5.837498090613e-1 3.923714592252e-1 5.852217211951e-1 4.076080506983e-1 5.393045573688e-1 2.909949666090e-1 5.123490014630e-1 4.929278761065e-2 6.194812500838e-2 6.125298772219e-2 5.657417740937e-2 5.408978945009e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      129">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997298818323e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.767778093615e-1 5.186864489264e-1 4.496930746794e-1 7.580991053560e-1 4.432411299887e-1 4.996499345550e-1 1.798262895496e-1 5.053527170016e-1 4.751229922960e-2 3.383584159898e-2 2.438167766869e-3 3.512673902018e-2 4.705926128947e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      130">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.007855705310e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.889429777120e-1 5.133251344570e-1 4.655687389892e-1 7.584983759845e-1 4.412413556256e-1 4.753478935663e-1 1.805216820238e-1 5.228042054284e-1 4.602467617195e-2 2.596025769314e-2 5.024711158966e-3 3.521915823094e-2 4.937653826801e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      131">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975371436237e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.926415861995e-1 5.880931925801e-1 3.900241990193e-1 5.840598988671e-1 3.858459856293e-1 5.489373685938e-1 2.804679931508e-1 5.267266018256e-1 5.039274482973e-2 5.761095859586e-2 6.064927569301e-2 5.747684751911e-2 5.244478373371e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      132">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.036248470653e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">5.147004411670e-1 4.985831602425e-1 4.719183581033e-1 7.737946366609e-1 4.719185639983e-1 4.732156051901e-1 1.771562561334e-1 4.949588773567e-1 4.636393448822e-2 2.713780239241e-2 8.378194665672e-3 2.946606300963e-2 4.865657724470e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      133">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020831641755e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.953307237042e-1 5.089801170168e-1 4.473208540862e-1 7.702044298209e-1 4.670539231897e-1 5.016031178177e-1 1.733623769876e-1 4.913959965473e-1 4.740865133062e-2 3.630044413743e-2 4.333555524930e-3 2.961972963439e-2 4.791772195750e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      134">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.005894226782e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.832050786197e-1 5.137317716060e-1 4.443133847520e-1 7.744067872136e-1 4.529608780025e-1 5.001608166025e-1 1.711470497559e-1 5.001324095804e-1 4.660818437306e-2 3.435591568125e-2 1.559731284624e-3 3.563844179823e-2 4.767377751193e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      135">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000199811604e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789854749999e-1 5.167008155377e-1 4.478376581966e-1 7.537862101478e-1 4.538799097203e-1 4.988075645090e-1 1.818949572148e-1 5.002808535998e-1 4.666011541314e-2 3.516525007562e-2 2.689252165824e-3 3.593909742355e-2 4.757265259982e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      136">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993117738672e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.780426705537e-1 5.192708883894e-1 4.468432326380e-1 7.524831013225e-1 4.437138950862e-1 5.078335710590e-1 1.785507375074e-1 5.008591404731e-1 4.903061783725e-2 3.376094978758e-2 2.391442867678e-3 3.418568541354e-2 4.615180573686e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      137">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.985786084898e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.902391032020e-1 5.866015544763e-1 3.868466039552e-1 5.842723310604e-1 3.969293147676e-1 5.467727066162e-1 2.919433216293e-1 5.192571920406e-1 4.989048157980e-2 6.194883081237e-2 6.196656138980e-2 5.493331759367e-2 5.418476577454e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      138">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.981001075569e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.944733014376e-1 5.852848382184e-1 3.930701447598e-1 5.862222411989e-1 3.889795078479e-1 5.442547642763e-1 2.878091128034e-1 5.211607304493e-1 5.076936103133e-2 5.809067673817e-2 6.148326334923e-2 5.699817063071e-2 5.240496282824e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      139">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013477476613e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.934629097939e-1 5.104416685085e-1 4.730503858818e-1 7.580491997790e-1 4.457804642204e-1 4.689477857855e-1 1.834072710344e-1 5.192307159567e-1 4.592287420489e-2 2.550633770281e-2 5.660668980024e-3 3.518773297024e-2 4.882946179493e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      140">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996966161170e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.803376345657e-1 5.173141864819e-1 4.479546833706e-1 7.562334812556e-1 4.477898886644e-1 5.031102330785e-1 1.775487945294e-1 5.029083413681e-1 4.775088634578e-2 3.310504229098e-2 2.452724386764e-3 3.372426681657e-2 4.673599801521e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      141">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997229376408e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.789493040681e-1 5.188628085539e-1 4.414122111318e-1 7.562953526403e-1 4.444379617836e-1 5.079308987247e-1 1.763764940359e-1 5.089876760873e-1 4.716441980143e-2 3.293485965261e-2 2.028981289109e-3 3.341819560672e-2 4.843021303266e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      142">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.011782842963e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.917483432344e-1 5.107571742096e-1 4.424182837981e-1 7.540372431657e-1 4.756464575365e-1 5.112057624201e-1 1.848980302135e-1 4.800158371820e-1 4.763739407309e-2 3.333249296164e-2 5.753048175132e-3 2.743138886913e-2 4.690138712384e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      143">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994614483406e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.797962342175e-1 5.179679889220e-1 4.494586781393e-1 7.552461468749e-1 4.402396745546e-1 5.068727231291e-1 1.760658023876e-1 5.046109778870e-1 4.844569310473e-2 3.353094335315e-2 2.482702182092e-3 3.338360545339e-2 4.651331320032e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      144">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994526167380e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.833291619133e-1 5.170250437572e-1 4.417182585975e-1 7.511996082994e-1 4.569392459586e-1 5.015206485769e-1 1.792253469617e-1 5.003727085479e-1 4.544999515541e-2 3.290444514290e-2 3.538656658731e-3 3.266044154038e-2 4.864260626996e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      145">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975441969734e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.943643756719e-1 5.871620557045e-1 4.297257546097e-1 5.498931381798e-1 3.848924362524e-1 4.973473988264e-1 2.941921210190e-1 5.609514868100e-1 5.012138437242e-2 4.366271223187e-2 7.190823726612e-2 6.438253437042e-2 4.683833441986e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      146">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017814472677e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.912169716795e-1 5.134542389229e-1 4.670275301116e-1 7.580778360507e-1 4.701625586142e-1 4.954588230972e-1 1.818391132601e-1 4.791187272855e-1 4.749420857002e-2 3.225558041693e-2 7.012284914019e-3 2.774348577827e-2 4.695311397584e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      147">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.998446825329e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.777977298120e-1 5.193816081280e-1 4.472209508025e-1 7.579357861015e-1 4.453141113992e-1 5.039060696315e-1 1.767016688045e-1 5.061137769498e-1 4.769860721026e-2 3.389385795773e-2 2.462408854929e-3 3.256423609285e-2 4.745601358388e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      148">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002151739956e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829150823162e-1 5.147461522109e-1 4.567054450582e-1 7.599530981233e-1 4.433581891596e-1 4.964981029205e-1 1.816235276827e-1 5.021981880796e-1 4.747127499517e-2 3.355437837704e-2 3.809090639975e-3 3.321580726179e-2 4.610340313073e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      149">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995353588717e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.787359687294e-1 5.177377994872e-1 4.440053355963e-1 7.542119219150e-1 4.541845064407e-1 5.040169391577e-1 1.802474697606e-1 4.969659368886e-1 4.718340807073e-2 3.497821423491e-2 3.224912301946e-3 3.292768565470e-2 4.693349047924e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      150">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.020504078033e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.961122512038e-1 5.071964614221e-1 4.636642208319e-1 7.733309248514e-1 4.511332202264e-1 5.022202140285e-1 1.752587936507e-1 4.884211244396e-1 4.967500115761e-2 3.348727510290e-2 5.119845258235e-3 2.901903229045e-2 4.586571356942e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      151">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.002039359463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.837919942095e-1 5.155984119332e-1 4.535175985306e-1 7.641447554721e-1 4.421359968965e-1 5.057997546252e-1 1.708499454983e-1 5.004738915429e-1 4.946873311173e-2 3.660618269631e-2 1.695842043115e-3 3.250660142554e-2 4.544965147783e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      152">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997328632889e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.770893000372e-1 5.188873407161e-1 4.509412127454e-1 7.550290673541e-1 4.482968615137e-1 4.968714127156e-1 1.788285856689e-1 5.061866920098e-1 4.647416341725e-2 3.458448990972e-2 3.304870630785e-3 3.310089056135e-2 4.773374560960e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      153">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.016553117580e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.933499960645e-1 5.098009224662e-1 4.459272543986e-1 7.598883223886e-1 4.779280584659e-1 5.080933500507e-1 1.818891236075e-1 4.781506167268e-1 4.781595439495e-2 3.388881200331e-2 5.591527189263e-3 2.707602406684e-2 4.715315575734e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      154">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999269351013e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819708110072e-1 5.167332502376e-1 4.456149611983e-1 7.643607011976e-1 4.506802234461e-1 5.008381965893e-1 1.728002542649e-1 5.028348867039e-1 4.671601499205e-2 3.342367698117e-2 1.798621294900e-3 3.347541055855e-2 4.802234254111e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      155">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997808483134e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.839488223315e-1 5.148649959820e-1 4.437819463377e-1 7.649039602612e-1 4.525853540796e-1 5.018094672980e-1 1.722659633208e-1 5.015927010943e-1 4.657292470961e-2 3.284994190261e-2 2.297716867850e-3 3.296646335146e-2 4.736822559713e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      156">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997735594781e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.811091928176e-1 5.167799985813e-1 4.473892091956e-1 7.539753642423e-1 4.431621927023e-1 5.027051856380e-1 1.805361241153e-1 5.083413447985e-1 4.737827112908e-2 3.152100669309e-2 3.093939211689e-3 3.458795022088e-2 4.715581543563e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      157">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.988441375000e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.941515690437e-1 5.851889101618e-1 3.949959922269e-1 5.936539635895e-1 3.864798812068e-1 5.412981436344e-1 2.876259076510e-1 5.224116006244e-1 5.108949070146e-2 5.966763088577e-2 5.831019227846e-2 5.932082797854e-2 5.424726501767e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      158">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.975265749780e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.942938710896e-1 5.863219744754e-1 3.807482907015e-1 5.812942687645e-1 3.980958595724e-1 5.511153094240e-1 2.833035796270e-1 5.230855186907e-1 4.875692993540e-2 6.040437516842e-2 6.349464782627e-2 5.169390072806e-2 5.265722377699e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      159">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.013992850951e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.915612605542e-1 5.106749179010e-1 4.625758886635e-1 7.670568176571e-1 4.485118394532e-1 4.793892905381e-1 1.763020926885e-1 5.170517866211e-1 4.629827717846e-2 2.632737040881e-2 4.210038104906e-3 3.454043632041e-2 4.949283486206e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      160">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996433125609e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.766823264099e-1 5.190911245873e-1 4.514755924005e-1 7.513517687995e-1 4.418009633129e-1 4.989466198777e-1 1.815021634071e-1 5.087232541955e-1 4.741306987945e-2 3.475227811999e-2 2.990429178117e-3 3.468879119155e-2 4.701474424985e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      161">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.022216127121e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.995714745049e-1 5.066194749788e-1 4.662514525103e-1 7.636838524629e-1 4.569462335876e-1 4.762103201375e-1 1.782337461060e-1 5.111561402681e-1 4.607447219268e-2 2.621442830328e-2 4.227290954773e-3 3.711278916527e-2 4.991445194878e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      162">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017134271355e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.963446251038e-1 5.088709912655e-1 4.444943692579e-1 7.645458709787e-1 4.703807294729e-1 5.093803560205e-1 1.773145252562e-1 4.833862609332e-1 4.876387977285e-2 3.354316991384e-2 3.912659913921e-3 2.909127625580e-2 4.710555721012e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      163">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997124268683e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.788821584342e-1 5.175895806959e-1 4.498562107804e-1 7.611363497349e-1 4.404099378755e-1 5.044734196911e-1 1.769124042654e-1 5.040784233286e-1 4.839922474227e-2 3.423760380244e-2 2.252684607043e-3 3.285029271026e-2 4.604597801451e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      164">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997713430793e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.781111129202e-1 5.183603215026e-1 4.424296355744e-1 7.629145057001e-1 4.480385234069e-1 5.035232436402e-1 1.725045496655e-1 5.077047989696e-1 4.685670938632e-2 3.470369671291e-2 1.689273810842e-3 3.274234740208e-2 4.813471210165e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      165">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.983176740030e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.861607132322e-1 5.873821730989e-1 3.958314689993e-1 5.848342422441e-1 3.864888369040e-1 5.387087199059e-1 2.970018637132e-1 5.220323330370e-1 5.120234123033e-2 6.061177225002e-2 6.001299039562e-2 5.884732348626e-2 5.406196153358e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      166">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014505616026e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.960996540980e-1 5.082889721599e-1 4.529668239091e-1 7.524428721386e-1 4.690501914656e-1 5.010780650207e-1 1.858677607008e-1 4.859556427890e-1 4.746753950642e-2 3.286301874596e-2 5.640809020851e-3 2.928883649300e-2 4.749542997796e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      167">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992677258207e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.774631834608e-1 5.194012637021e-1 4.456042230699e-1 7.549561174124e-1 4.448416694394e-1 5.052248043904e-1 1.778534805562e-1 5.043639442710e-1 4.789724120010e-2 3.314721924128e-2 2.577273242125e-3 3.266193496415e-2 4.668490325683e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      168">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.993414122057e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.765354386809e-1 5.190323673348e-1 4.495452536683e-1 7.537233091849e-1 4.364946896543e-1 5.024791588410e-1 1.805192290742e-1 5.116589940781e-1 4.791424616112e-2 3.260769409996e-2 2.694473419455e-3 3.329028790699e-2 4.691897995327e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      169">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017535221465e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.973839560327e-1 5.074047393688e-1 4.454333139074e-1 7.568889386986e-1 4.787394047998e-1 5.075267751353e-1 1.850364900033e-1 4.777303369345e-1 4.745347943025e-2 3.360082293133e-2 6.319586505249e-3 2.693360544407e-2 4.708377227372e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      170">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.976966162834e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">3.877685926498e-1 5.879520669888e-1 3.829043139154e-1 5.729217097851e-1 4.019352079151e-1 5.495544359696e-1 2.943848927606e-1 5.195981185171e-1 4.908713512754e-2 6.077317769721e-2 6.510372281876e-2 5.297576706239e-2 5.200702162693e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      171">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.014687626494e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.924514011961e-1 5.109023167501e-1 4.653209987632e-1 7.580741076551e-1 4.475424328365e-1 4.805002021188e-1 1.802191015908e-1 5.176551455310e-1 4.625621198680e-2 2.625092377487e-2 5.154671379138e-3 3.546813083261e-2 4.889198207903e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      172">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997133369883e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.796294425167e-1 5.182122339717e-1 4.427174845470e-1 7.556932163158e-1 4.425293180040e-1 5.068154873062e-1 1.796628955000e-1 5.055382594273e-1 4.814731155604e-2 3.305953267673e-2 3.099482800797e-3 3.483288103149e-2 4.719582422919e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      173">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.994069297481e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.792548704772e-1 5.182714417058e-1 4.438269905075e-1 7.590469026733e-1 4.492349459086e-1 5.070673613622e-1 1.730503913515e-1 5.030304380519e-1 4.738444775196e-2 3.231051577397e-2 2.035212587783e-3 3.238281711294e-2 4.717296221617e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      174">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.000338026732e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.819642036621e-1 5.165458375895e-1 4.508588700784e-1 7.554949201717e-1 4.483195137552e-1 4.985118398570e-1 1.803479802152e-1 5.047459404111e-1 4.659944458366e-2 3.223286176882e-2 3.387637406508e-3 3.354659661388e-2 4.778238061853e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      175">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.999197804970e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.829181031711e-1 5.155327041777e-1 4.547429555604e-1 7.545255530318e-1 4.445045375678e-1 4.941848132928e-1 1.808211911495e-1 5.065847604504e-1 4.710452224689e-2 3.197540476352e-2 4.041714480614e-3 3.521213100318e-2 4.704941407459e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      176">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">4.017434043936e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.993032343679e-1 5.057904191175e-1 4.892961227206e-1 7.433094129766e-1 4.504473821024e-1 4.545989489498e-1 1.972020004927e-1 5.161811303266e-1 4.471022823239e-2 2.430948386850e-2 8.460706545712e-3 3.614479040584e-2 4.768018382963e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      177">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.992325385344e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.799485030595e-1 5.180297863105e-1 4.408981668215e-1 7.512327278264e-1 4.494895396901e-1 5.031050755639e-1 1.784774671621e-1 5.062831678422e-1 4.587801226095e-2 3.267417833268e-2 2.646476244802e-3 3.453271525817e-2 4.912956897123e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      178">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.995183753276e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.814746538618e-1 5.171557291009e-1 4.502616562645e-1 7.600819248449e-1 4.433219306661e-1 5.020832615744e-1 1.726867435064e-1 5.064107308493e-1 4.756598695661e-2 3.174259339509e-2 2.342764241278e-3 3.308079455323e-2 4.697498346107e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      179">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.997812799336e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.838946201437e-1 5.146958947761e-1 4.556578166442e-1 7.548243482593e-1 4.480287345339e-1 4.954203006953e-1 1.813632928509e-1 5.007111373164e-1 4.730625746953e-2 3.117970774462e-2 4.307916176897e-3 3.427351062880e-2 4.614926209590e-2</array>
              </property>
            </propertyList>
            <propertyList title="atom      180">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">3.996851405911e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">4.834850737194e-1 5.156291883254e-1 4.496151107927e-1 7.534677554485e-1 4.483513576603e-1 4.981413303011e-1 1.812922250827e-1 5.049339991920e-1 4.664404307263e-2 3.057385352740e-2 4.353520964372e-3 3.328183461475e-2 4.708211320974e-2</array>
              </property>
            </propertyList>
          </propertyList>
          <propertyList title="O">
            <property title="Orbital list">
              <array dataType="xsd:string" delimiter=" " size="13">2s       2s       2py      2pz      2px      2py      2pz      2px      2Pdxy    2Pdyz    2Pdz2    2Pdxz    2Pdx2-y2</array>
            </property>
            <propertyList title="atom      181">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.002222913445e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.222265838789e0 3.964014176919e-1 1.183365656629e0 1.139416225727e0 1.872030896100e0 1.370990883669e-1 7.474900070005e-2 -7.082773327870e-2 5.395134457817e-3 1.665195338934e-2 1.245783034540e-2 9.554849657193e-3 3.662754868780e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      182">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993010264568e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.215867968208e0 3.996827096957e-1 1.698827087424e0 1.128172918948e0 1.352109432430e0 -1.536319959321e-2 7.520241360722e-2 9.095595135643e-2 4.045242730788e-3 1.119924584291e-2 1.266907285335e-2 1.480083373104e-2 4.840587333311e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      183">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.984373485295e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203526602484e0 4.073959319357e-1 1.699952611742e0 1.126196984842e0 1.343180260679e0 -1.371324467500e-2 7.573691847426e-2 9.449788974315e-2 3.866982801985e-3 1.140635083718e-2 1.274342134797e-2 1.502140169729e-2 4.561373385194e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      184">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993111150059e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.207002093668e0 4.049947324871e-1 1.163622799184e0 1.139663519422e0 1.875426008582e0 1.454101399798e-1 7.757184355744e-2 -6.873984127087e-2 5.116683843188e-3 1.735048715487e-2 1.249484072821e-2 9.823007352105e-3 3.374835372640e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      185">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.994442279556e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.225095900774e0 3.951496898589e-1 1.694262819538e0 1.134900111127e0 1.348241869435e0 -1.411309485135e-2 7.584240658301e-2 8.796549934515e-2 3.938363393948e-3 1.113508658729e-2 1.254790727154e-2 1.474960586266e-2 4.726114631261e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      186">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.987338755522e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.206073047190e0 4.050775966503e-1 1.691025350094e0 1.128549136090e0 1.348069329766e0 -1.077345325023e-2 7.630551027057e-2 9.507459388643e-2 4.160280109253e-3 1.127139165742e-2 1.286120856694e-2 1.483376104340e-2 4.811003448872e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      187">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.996614004731e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.229389330254e0 3.930553071108e-1 1.170799290824e0 1.145314153172e0 1.866570788021e0 1.392889147387e-1 7.320244451937e-2 -6.778019901558e-2 5.082113980266e-3 1.614602424494e-2 1.267154451165e-2 9.043129968301e-3 3.831162401637e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      188">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.993345508715e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.218006144541e0 4.007767807490e-1 1.660544328893e0 1.124824482372e0 1.394080134809e0 -5.555250799816e-3 7.608858760383e-2 7.678016718860e-2 3.756358598339e-3 1.142562717306e-2 1.248649499940e-2 1.536084185989e-2 4.770810726891e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      189">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.952727913463e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.161595765447e0 4.301183743229e-1 1.125192224416e0 1.112835043954e0 1.842358846388e0 1.882298502932e-1 8.718155683066e-2 -4.628178375847e-2 5.358524319249e-3 1.735882214499e-2 1.505354121054e-2 9.548279619679e-3 4.178868277343e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      190">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.985089533172e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205413532080e0 4.070975959686e-1 1.665951489577e0 1.129933320586e0 1.365427102751e0 -4.253754632998e-3 7.834443103162e-2 8.870608012823e-2 4.063407512680e-3 1.139828742832e-2 1.249705119546e-2 1.548007156495e-2 5.030917982034e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      191">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.979943969466e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.203098754292e0 4.085261110103e-1 1.674158913239e0 1.122237341184e0 1.366419449357e0 -6.069120350950e-3 7.677915117520e-2 8.720203860048e-2 3.891954447944e-3 1.140068680458e-2 1.262826453269e-2 1.506698968336e-2 4.603435490080e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      192">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.983391836850e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.204417686199e0 4.067788913110e-1 1.706007450791e0 1.115227162529e0 1.338003643931e0 -1.287742815588e-2 7.776876983573e-2 9.977036498464e-2 4.139173847868e-3 1.121673889028e-2 1.304410351756e-2 1.498463759431e-2 4.910641575815e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      193">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.967670489451e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.183312309852e0 4.194196096885e-1 1.668829059368e0 1.119749324943e0 1.344987582149e0 -1.034277529207e-3 8.004998995287e-2 1.035325866649e-1 4.110471196424e-3 1.165940267657e-2 1.317624087974e-2 1.516054181343e-2 4.717647795980e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      194">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.965462807988e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.176012156087e0 4.228970908506e-1 1.674328184764e0 1.115914954417e0 1.338208536353e0 1.090578388912e-4 8.028742573842e-2 1.085937410027e-1 4.062833980231e-3 1.155236072272e-2 1.362005960922e-2 1.514534339016e-2 4.731063233957e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      195">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">6.000733997381e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.230523562101e0 3.925347246288e-1 1.690774742927e0 1.150835234157e0 1.354250232419e0 -1.598150003954e-2 7.059774337696e-2 8.082913328941e-2 3.922523521560e-3 1.099514589370e-2 1.223823984516e-2 1.443287377714e-2 4.781341483498e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      196">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.976781778872e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.196113699078e0 4.109773671798e-1 1.149314802254e0 1.128098510780e0 1.853508448400e0 1.630685950794e-1 8.076489484360e-2 -5.440877246720e-2 5.291196964698e-3 1.695355813758e-2 1.370367788786e-2 9.240816759738e-3 4.154983973850e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      197">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.982317550092e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.205721769391e0 4.059037214739e-1 1.166529953137e0 1.129978499677e0 1.851740610041e0 1.558630238591e-1 7.712655742412e-2 -5.907713973497e-2 5.334339522807e-3 1.653924855177e-2 1.336241246609e-2 9.225864697801e-3 4.068689585621e-3</array>
              </property>
            </propertyList>
            <propertyList title="atom      198">
              <property title="Atomic Charge">
                <scalar dataType="fpx:real" units="siestaUnits:e">5.962820223549e0</scalar>
              </property>
              <property title="Orbital Charges">
                <array dataType="fpx:real" size="13" units="siestaUnits:e">1.170126980691e0 4.257620754196e-1 1.666957955378e0 1.128313518044e0 1.325631566844e0 3.798752384451e-3 8.100671557381e-2 1.115959663090e-1 4.239750176180e-3 1.164366376280e-2 1.374284784555e-2 1.516836422319e-2 4.832066898171e-3</array>
              </property>
            </propertyList>
          </propertyList>
          <property title="Total Charge">
            <scalar dataType="fpx:real" units="siestaUnits:e">8.280000000000e2</scalar>
          </property>
        </propertyList>
      </propertyList>
    </module>
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.025196123424e-2" y3="-8.040493204537e-3" z3="-1.053703584835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191430435551e0" y3="6.986321194528e-1" z3="-1.609455301221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155604374699e0" y3="2.146937529961e0" z3="-4.155857961030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.405496454359e-2" y3="2.896541155650e0" z3="-2.136205766017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515107423019e0" y3="2.530669632732e-3" z3="2.583321379873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269402993602e0" y3="6.802290584229e-1" z3="-2.838553749095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276777551426e0" y3="2.199275834687e0" z3="-2.367375783598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514888743106e0" y3="2.875319904969e0" z3="7.560901640521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950909747734e0" y3="2.635433605743e-2" z3="9.894645029280e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709657925519e0" y3="7.277142512330e-1" z3="-6.768744968442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687464974952e0" y3="2.151485860085e0" z3="-7.915612126015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914153872413e0" y3="2.901703150658e0" z3="-2.461149278434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377825171548e0" y3="-5.085127980956e-3" z3="-1.280346524250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183735285173e0" y3="6.982305925954e-1" z3="-1.347473215408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220682442588e0" y3="2.152477333229e0" z3="-3.633254640583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403864545883e0" y3="2.881417676014e0" z3="6.482108886166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879879150199e0" y3="-6.469807182881e-3" z3="1.847203693636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652980323317e0" y3="6.891043204899e-1" z3="-1.767880635706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662102020125e0" y3="2.196787980583e0" z3="-5.106238222585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867082218442e0" y3="2.863302275312e0" z3="3.997889806198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230687734131e1" y3="4.156244402999e-3" z3="2.594510716982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106800485657e1" y3="7.118306939530e-1" z3="2.638345527955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106795535887e1" y3="2.150133590637e0" z3="3.613357185960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227868850513e1" y3="2.871596227405e0" z3="3.607736011219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471646363987e1" y3="2.523500389442e-2" z3="-8.803274498067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351567731579e1" y3="7.051152846697e-1" z3="7.899724797183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346672642718e1" y3="2.157994086445e0" z3="-1.064662129816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473958088218e1" y3="2.912669285495e0" z3="-1.995036076765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723966045244e1" y3="-2.432453470895e-2" z3="-4.137772340294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593125134394e1" y3="7.447921357241e-1" z3="-4.748479076704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599042190362e1" y3="2.176764560785e0" z3="-2.183413990064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719013518571e1" y3="2.843195291686e0" z3="-1.269170721618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969174576821e1" y3="3.040613039072e-2" z3="-5.744838941031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846447453139e1" y3="7.449307656919e-1" z3="-2.164951724232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842278089564e1" y3="2.122628360191e0" z3="-2.111568151739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965733810446e1" y3="2.888408993752e0" z3="-3.371477884861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.641890722957e-2" y3="4.245426076013e0" z3="2.750039082348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232919284736e0" y3="4.957305185487e0" z3="3.301588017947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226290494225e0" y3="6.381531007042e0" z3="5.261043474513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.941771202158e-3" y3="7.092042513252e0" z3="5.605357841180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495344691186e0" y3="4.274237084109e0" z3="3.198473930320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256082255621e0" y3="4.976585172158e0" z3="4.208219561602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246031789845e0" y3="6.374177003990e0" z3="5.170306760143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477151598347e0" y3="7.111189617054e0" z3="3.926178587395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937615722785e0" y3="4.286499023022e0" z3="1.974636087789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720056620085e0" y3="4.976734111152e0" z3="3.690789090823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729857629584e0" y3="6.400820114303e0" z3="3.395700535365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928449096353e0" y3="7.070700853481e0" z3="1.010568515862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389296119650e0" y3="4.242454614349e0" z3="3.054607024681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151549913227e0" y3="4.962878682738e0" z3="2.847180321164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165055428257e0" y3="6.385182407554e0" z3="2.153437883016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390087715821e0" y3="7.052922199367e0" z3="1.176041657922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847337366564e0" y3="4.263003532704e0" z3="5.756847094261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614119108827e0" y3="4.961331543691e0" z3="4.887268020926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610569713670e0" y3="6.367212423318e0" z3="3.513596550541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851275741281e0" y3="7.055648450892e0" z3="2.870975596482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229858514701e1" y3="4.263810746271e0" z3="5.065360065803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107721872074e1" y3="4.976272027787e0" z3="6.293210185989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105990892676e1" y3="6.395975457877e0" z3="4.991717594122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230659373340e1" y3="7.121686251262e0" z3="4.113102029358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475325609258e1" y3="4.310776058925e0" z3="2.076857092110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354512816853e1" y3="4.989141756060e0" z3="4.323798370887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354308534062e1" y3="6.400413281656e0" z3="4.923012900326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477362967179e1" y3="7.099829594990e0" z3="3.988417867363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722054239062e1" y3="4.272874705592e0" z3="4.419658985902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598591131280e1" y3="4.990977997291e0" z3="1.856518593808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597906603203e1" y3="6.389508572847e0" z3="2.783997708193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719101190632e1" y3="7.137576390416e0" z3="1.867909146590e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967879520856e1" y3="4.274855738856e0" z3="1.153339303138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843675502333e1" y3="4.939640438225e0" z3="1.507903957471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848512461935e1" y3="6.389921455686e0" z3="2.691477657247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969023657924e1" y3="7.108158746373e0" z3="4.084554897089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.326342699005e-2" y3="8.492499892833e0" z3="4.185906984751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222357709559e0" y3="9.224337425754e0" z3="4.207951375618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225212786652e0" y3="1.065896475964e1" z3="3.004100829325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.246899617605e-2" y3="1.138047445240e1" z3="7.383247960717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453201910433e0" y3="8.475924684880e0" z3="1.852918254490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197206483703e0" y3="9.167293946376e0" z3="4.680019701834e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211346478437e0" y3="1.064135790000e1" z3="-2.198670276263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488799693793e0" y3="1.135898876220e1" z3="-5.934028970999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898994569436e0" y3="8.449771062154e0" z3="-3.762729712374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629380568422e0" y3="9.198976384037e0" z3="-2.839805706785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685251075930e0" y3="1.065395375924e1" z3="-9.527439640921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915390016992e0" y3="1.133891175836e1" z3="1.795619652500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416111052982e0" y3="8.463708655405e0" z3="-2.606014583536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157506606362e0" y3="9.221836163386e0" z3="-4.480569471330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153808867434e0" y3="1.064756526041e1" z3="-9.762017305870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362785219485e0" y3="1.132045001242e1" z3="6.251051391031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841981715280e0" y3="8.447216850440e0" z3="-1.676851423238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622611181451e0" y3="9.220420734042e0" z3="-9.293523574419e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613790550321e0" y3="1.059507015737e1" z3="3.345230387652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858421036223e0" y3="1.131527791342e1" z3="6.542512168070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232686565698e1" y3="8.457175543236e0" z3="5.635423979245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111917403885e1" y3="9.188927006720e0" z3="-3.096879256327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108688518613e1" y3="1.064423520337e1" z3="-8.640985495419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228772654995e1" y3="1.134936313863e1" z3="8.150220088225e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479885974176e1" y3="8.501537933400e0" z3="1.661195499458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356842020176e1" y3="9.130099237987e0" z3="-2.172592303011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354980340046e1" y3="1.068537349345e1" z3="-2.894045390116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478098564074e1" y3="1.138320330214e1" z3="7.218327661090e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721596769293e1" y3="8.563427649921e0" z3="2.809929140034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598865969980e1" y3="9.243781367907e0" z3="1.736696129557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599343622069e1" y3="1.067074968611e1" z3="8.685125389377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722892378614e1" y3="1.134558272785e1" z3="1.960556856238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966525643850e1" y3="8.515067584689e0" z3="4.469074085970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842851462297e1" y3="9.235191926013e0" z3="3.898460498042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843117946897e1" y3="1.066105945324e1" z3="3.754564045171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967541536339e1" y3="1.136926843870e1" z3="3.557840488337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.026056350647e-2" y3="1.276206016964e1" z3="7.833334828624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204431229007e0" y3="1.350516175691e1" z3="1.955896553099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227854497031e0" y3="1.491367412136e1" z3="1.395469574805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.421073696045e-2" y3="1.565314294785e1" z3="-2.358790004969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493213789951e0" y3="1.275523144611e1" z3="1.194699662613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.247768041936e0" y3="1.345820444390e1" z3="-2.807392344341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268477404294e0" y3="1.493726000409e1" z3="-3.048381153166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487239176237e0" y3="1.563634431237e1" z3="1.084699756551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914714985970e0" y3="1.275285964297e1" z3="1.847577168734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691355944651e0" y3="1.346929193016e1" z3="1.411810838612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684449250777e0" y3="1.490781730570e1" z3="2.045579152932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914963752834e0" y3="1.560700475000e1" z3="2.994093968419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373345405067e0" y3="1.274176909993e1" z3="2.253216527603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149116336784e0" y3="1.345746541644e1" z3="2.683788834567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151758503991e0" y3="1.487660867774e1" z3="2.936918296749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379999639196e0" y3="1.555489125012e1" z3="2.239570371116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847859647112e0" y3="1.272648860113e1" z3="1.559058850233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600987485791e0" y3="1.344539779251e1" z3="2.170587061523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583730277924e0" y3="1.485134733197e1" z3="1.863198716489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809393656217e0" y3="1.559433580304e1" z3="-1.344074706933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229454109024e1" y3="1.274357975909e1" z3="2.037309597621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106560059324e1" y3="1.341905215027e1" z3="1.714702627255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109187774715e1" y3="1.484595514635e1" z3="-1.050239065714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233236998582e1" y3="1.557509996737e1" z3="7.246879919226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473335991011e1" y3="1.278428857812e1" z3="1.559721611919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352877468745e1" y3="1.347255278640e1" z3="2.309494391151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352326490230e1" y3="1.490908486194e1" z3="2.197689700446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477201575950e1" y3="1.564096153810e1" z3="2.920627845398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726278254594e1" y3="1.278358916961e1" z3="-2.831236915566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597365261634e1" y3="1.353381009118e1" z3="-2.117021406333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599698850974e1" y3="1.495292692388e1" z3="3.061293714515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721743690065e1" y3="1.563523831033e1" z3="3.926070935678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968550246825e1" y3="1.279333864207e1" z3="3.252306449871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848030257264e1" y3="1.351508651270e1" z3="2.937315652159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846121112750e1" y3="1.491260616785e1" z3="3.667900745406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968928616574e1" y3="1.562426147578e1" z3="3.399343907384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.047987799809e-3" y3="1.711259023682e1" z3="-5.524660288907e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236776807852e0" y3="1.778672348573e1" z3="3.749641114048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222278521494e0" y3="1.919934903700e1" z3="3.435331990293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.774830409004e-2" y3="1.988963632720e1" z3="2.441335993955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473564592968e0" y3="1.703581561246e1" z3="2.918171174100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266580108589e0" y3="1.778291088500e1" z3="2.514563350478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261744327703e0" y3="1.916916485077e1" z3="3.011349524894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502771639842e0" y3="1.988112608090e1" z3="2.695680189963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902951927793e0" y3="1.701149208445e1" z3="3.115068020549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705945601372e0" y3="1.774002797346e1" z3="3.867187995769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716504880017e0" y3="1.917001000996e1" z3="3.252187644924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942972253671e0" y3="1.988901470337e1" z3="2.047777221952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403268045115e0" y3="1.699332602556e1" z3="-6.306816137351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122627613825e0" y3="1.774173278975e1" z3="2.038773310071e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160091077892e0" y3="1.918635981276e1" z3="1.913424516530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380808677909e0" y3="1.986399957749e1" z3="1.487038787826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847023872010e0" y3="1.704373758707e1" z3="1.094249100542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639813193160e0" y3="1.774512947024e1" z3="1.559026814498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626876017013e0" y3="1.914328295837e1" z3="1.915267914574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857721697503e0" y3="1.984536692869e1" z3="2.455589102460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229333590404e1" y3="1.700482913720e1" z3="-2.006870187482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105827678349e1" y3="1.773232143756e1" z3="8.866857643393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108040906970e1" y3="1.913376042956e1" z3="2.194088190672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231396050550e1" y3="1.986087846055e1" z3="2.088122846789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479129234826e1" y3="1.703875150490e1" z3="2.221699757676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357627660419e1" y3="1.775703601952e1" z3="-1.386697389681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354256534800e1" y3="1.919358939982e1" z3="9.712377396764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475370892350e1" y3="1.988844934445e1" z3="2.184871920107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722220879039e1" y3="1.705436376085e1" z3="4.263051748849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599781404706e1" y3="1.775676438402e1" z3="2.997877810226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600200499807e1" y3="1.917000591582e1" z3="8.571596475804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721384265981e1" y3="1.984692393201e1" z3="1.267017378632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968173421633e1" y3="1.706434881068e1" z3="4.137602799134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844791871641e1" y3="1.777310150936e1" z3="4.304259466849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844168127102e1" y3="1.917952076487e1" z3="2.544336514833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966865240069e1" y3="1.990139403889e1" z3="2.003051641671e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.412091842735e-1" y3="1.654936432981e1" z3="-1.367061181701e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.706142855564e0" y3="1.734562622771e1" z3="-1.290387066501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298286456323e1" y3="1.738932115539e1" z3="-1.425858874598e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.336579436669e0" y3="1.418951688723e1" z3="-1.548552938813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042991992911e1" y3="1.518788396911e1" z3="-1.384158992268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664756345777e1" y3="1.321387120698e1" z3="-1.277621548474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.118767499330e0" y3="9.757402592940e0" z3="-1.363917466519e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899910490484e0" y3="8.798258089353e0" z3="-1.612100237131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357044712763e1" y3="9.861374799610e0" z3="-1.467027837303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.107849255397e0" y3="8.688965296439e0" z3="-1.570355605052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045163252696e1" y3="8.676509107374e0" z3="-1.492591479574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788826708441e1" y3="6.813636833245e0" z3="-1.236926537656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.786343408373e0" y3="2.648120177352e0" z3="-1.616704336754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.556373639159e0" y3="2.660358288157e0" z3="-1.537430956447e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393346079746e1" y3="2.632340163297e0" z3="-1.407901536252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283838532840e0" y3="1.461305648820e0" z3="-1.500394029978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778520207788e0" y3="1.516481458839e0" z3="-1.354718698044e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657016573669e1" y3="2.507549645442e-1" z3="-1.672418599280e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0103,-.008,-.0105;-1.1914,.6986,-.1609;-1.1556,2.1469,-.4156;.0341,2.8965,-.0214;2.5151,.0025,.0258;1.2694,.6802,-.2839;1.2768,2.1993,-.2367;2.5149,2.8753,.0756;4.9509,.0264,.0099;3.7097,.7277,-.0677;3.6875,2.1515,-.0792;4.9142,2.9017,-.2461;7.3778,-.0051,-.0128;6.1837,.6982,-.1347;6.2207,2.1525,-.3633;7.4039,2.8814,.0648;9.8799,-.0065,.1847;8.653,.6891,-.1768;8.6621,2.1968,-.0511;9.8671,2.8633,.3998;12.3069,.0042,.2595;11.068,.7118,.2638;11.068,2.1501,.3613;12.2787,2.8716,.3608;14.7165,.0252,-.088;13.5157,.7051,.079;13.4667,2.158,-.1065;14.7396,2.9127,-.1995;17.2397,-.0243,-.4138;15.9313,.7448,-.4748;15.9904,2.1768,-.2183;17.1901,2.8432,-.1269;19.6917,.0304,-.0574;18.4645,.7449,-.2165;18.4228,2.1226,-.2112;19.6573,2.8884,-.3371;.0164,4.2454,.275;-1.2329,4.9573,.3302;-1.2263,6.3815,.5261;.0039,7.092,.5605;2.4953,4.2742,.3198;1.2561,4.9766,.4208;1.246,6.3742,.517;2.4772,7.1112,.3926;4.9376,4.2865,.1975;3.7201,4.9767,.3691;3.7299,6.4008,.3396;4.9284,7.0707,.1011;7.3893,4.2425,.3055;6.1515,4.9629,.2847;6.1651,6.3852,.2153;7.3901,7.0529,.1176;9.8473,4.263,.5757;8.6141,4.9613,.4887;8.6106,6.3672,.3514;9.8513,7.0556,.2871;12.2986,4.2638,.5065;11.0772,4.9763,.6293;11.0599,6.396,.4992;12.3066,7.1217,.4113;14.7533,4.3108,.2077;13.5451,4.9891,.4324;13.5431,6.4004,.4923;14.7736,7.0998,.3988;17.2205,4.2729,.0442;15.9859,4.991,.1857;15.9791,6.3895,.2784;17.191,7.1376,.0019;19.6788,4.2749,.1153;18.4368,4.9396,.1508;18.4851,6.3899,.0269;19.6902,7.1082,.4085;-.0233,8.4925,.4186;-1.2224,9.2243,.4208;-1.2252,10.659,.3004;-.0225,11.3805,.0738;2.4532,8.4759,.1853;1.1972,9.1673,.0047;1.2113,10.6414,-.2199;2.4888,11.359,-.0593;4.899,8.4498,-.3763;3.6294,9.199,-.284;3.6853,10.654,-.0953;4.9154,11.3389,.018;7.4161,8.4637,-.2606;6.1575,9.2218,-.4481;6.1538,10.6476,-.0976;7.3628,11.3205,.0625;9.842,8.4472,-.1677;8.6226,9.2204,-.0093;8.6138,10.5951,.0335;9.8584,11.3153,.0654;12.3269,8.4572,.0564;11.1192,9.1889,-.3097;11.0869,10.6442,-.0864;12.2877,11.3494,.0008;14.7989,8.5015,.1661;13.5684,9.1301,-.2173;13.5498,10.6854,-.2894;14.781,11.3832,.0072;17.216,8.5634,.281;15.9887,9.2438,.1737;15.9934,10.6707,.0869;17.2289,11.3456,.1961;19.6653,8.5151,.4469;18.4285,9.2352,.3898;18.4312,10.6611,.3755;19.6754,11.3693,.3558;-.0103,12.7621,.0078;-1.2044,13.5052,.1956;-1.2279,14.9137,.1395;-.0242,15.6531,-.2359;2.4932,12.7552,.0119;1.2478,13.4582,-.2807;1.2685,14.9373,-.3048;2.4872,15.6363,.1085;4.9147,12.7529,.1848;3.6914,13.4693,.1412;3.6844,14.9078,.2046;4.915,15.607,.2994;7.3733,12.7418,.2253;6.1491,13.4575,.2684;6.1518,14.8766,.2937;7.38,15.5549,.224;9.8479,12.7265,.1559;8.601,13.4454,.2171;8.5837,14.8513,.1863;9.8094,15.5943,-.1344;12.2945,12.7436,.2037;11.0656,13.4191,.1715;11.0919,14.846,-.105;12.3324,15.5751,.0725;14.7334,12.7843,.156;13.5288,13.4726,.2309;13.5233,14.9091,.2198;14.772,15.641,.2921;17.2628,12.7836,-.0283;15.9737,13.5338,-.0212;15.997,14.9529,.3061;17.2174,15.6352,.3926;19.6855,12.7933,.3252;18.4803,13.5151,.2937;18.4612,14.9126,.3668;19.6893,15.6243,.3399;-.002,17.1126,-.0055;-1.2368,17.7867,.375;-1.2223,19.1993,.3435;.0177,19.8896,.2441;2.4736,17.0358,.2918;1.2666,17.7829,.2515;1.2617,19.1692,.3011;2.5028,19.8811,.2696;4.903,17.0115,.3115;3.7059,17.74,.3867;3.7165,19.17,.3252;4.943,19.889,.2048;7.4033,16.9933,-.0631;6.1226,17.7417,.002;6.1601,19.1864,.1913;7.3808,19.864,.1487;9.847,17.0437,.1094;8.6398,17.7451,.1559;8.6269,19.1433,.1915;9.8577,19.8454,.2456;12.2933,17.0048,-.2007;11.0583,17.7323,.0887;11.0804,19.1338,.2194;12.314,19.8609,.2088;14.7913,17.0388,.2222;13.5763,17.757,-.1387;13.5426,19.1936,.0971;14.7537,19.8884,.0218;17.2222,17.0544,.4263;15.9978,17.7568,.2998;16.002,19.17,.0857;17.2138,19.8469,.0127;19.6817,17.0643,.4138;18.4479,17.7731,.4304;18.4417,19.1795,.2544;19.6687,19.9014,.2003;-.1412,16.5494,-1.3671;6.7061,17.3456,-1.2904;12.9829,17.3893,-1.4259;1.3366,14.1895,-1.5486;10.4299,15.1879,-1.3842;16.6476,13.2139,-1.2776;1.1188,9.7574,-1.3639;6.8999,8.7983,-1.6121;13.5704,9.8614,-1.467;4.1078,8.689,-1.5704;10.4516,8.6765,-1.4926;17.8883,6.8136,-1.2369;-1.7863,2.6481,-1.6167;5.5564,2.6604,-1.5374;13.9335,2.6323,-1.4079;1.2838,1.4613,-1.5004;8.7785,1.5165,-1.3547;16.5702,.2508,-1.6724;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
  </module>
  <module title="Finalization">
    <molecule>
      <atomArray>
        <atom elementType="C" ref="siesta:e001" x3="1.025196123424e-2" y3="-8.040493204537e-3" z3="-1.053703584835e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.191430435551e0" y3="6.986321194528e-1" z3="-1.609455301221e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.155604374699e0" y3="2.146937529961e0" z3="-4.155857961030e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.405496454359e-2" y3="2.896541155650e0" z3="-2.136205766017e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.515107423019e0" y3="2.530669632732e-3" z3="2.583321379873e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.269402993602e0" y3="6.802290584229e-1" z3="-2.838553749095e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.276777551426e0" y3="2.199275834687e0" z3="-2.367375783598e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.514888743106e0" y3="2.875319904969e0" z3="7.560901640521e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.950909747734e0" y3="2.635433605743e-2" z3="9.894645029280e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="3.709657925519e0" y3="7.277142512330e-1" z3="-6.768744968442e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="3.687464974952e0" y3="2.151485860085e0" z3="-7.915612126015e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914153872413e0" y3="2.901703150658e0" z3="-2.461149278434e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.377825171548e0" y3="-5.085127980956e-3" z3="-1.280346524250e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.183735285173e0" y3="6.982305925954e-1" z3="-1.347473215408e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.220682442588e0" y3="2.152477333229e0" z3="-3.633254640583e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403864545883e0" y3="2.881417676014e0" z3="6.482108886166e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.879879150199e0" y3="-6.469807182881e-3" z3="1.847203693636e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.652980323317e0" y3="6.891043204899e-1" z3="-1.767880635706e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.662102020125e0" y3="2.196787980583e0" z3="-5.106238222585e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.867082218442e0" y3="2.863302275312e0" z3="3.997889806198e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230687734131e1" y3="4.156244402999e-3" z3="2.594510716982e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106800485657e1" y3="7.118306939530e-1" z3="2.638345527955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106795535887e1" y3="2.150133590637e0" z3="3.613357185960e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.227868850513e1" y3="2.871596227405e0" z3="3.607736011219e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.471646363987e1" y3="2.523500389442e-2" z3="-8.803274498067e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.351567731579e1" y3="7.051152846697e-1" z3="7.899724797183e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.346672642718e1" y3="2.157994086445e0" z3="-1.064662129816e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473958088218e1" y3="2.912669285495e0" z3="-1.995036076765e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.723966045244e1" y3="-2.432453470895e-2" z3="-4.137772340294e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.593125134394e1" y3="7.447921357241e-1" z3="-4.748479076704e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599042190362e1" y3="2.176764560785e0" z3="-2.183413990064e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719013518571e1" y3="2.843195291686e0" z3="-1.269170721618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969174576821e1" y3="3.040613039072e-2" z3="-5.744838941031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846447453139e1" y3="7.449307656919e-1" z3="-2.164951724232e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842278089564e1" y3="2.122628360191e0" z3="-2.111568151739e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.965733810446e1" y3="2.888408993752e0" z3="-3.371477884861e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.641890722957e-2" y3="4.245426076013e0" z3="2.750039082348e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.232919284736e0" y3="4.957305185487e0" z3="3.301588017947e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.226290494225e0" y3="6.381531007042e0" z3="5.261043474513e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.941771202158e-3" y3="7.092042513252e0" z3="5.605357841180e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.495344691186e0" y3="4.274237084109e0" z3="3.198473930320e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.256082255621e0" y3="4.976585172158e0" z3="4.208219561602e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.246031789845e0" y3="6.374177003990e0" z3="5.170306760143e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.477151598347e0" y3="7.111189617054e0" z3="3.926178587395e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.937615722785e0" y3="4.286499023022e0" z3="1.974636087789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.720056620085e0" y3="4.976734111152e0" z3="3.690789090823e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.729857629584e0" y3="6.400820114303e0" z3="3.395700535365e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.928449096353e0" y3="7.070700853481e0" z3="1.010568515862e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.389296119650e0" y3="4.242454614349e0" z3="3.054607024681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151549913227e0" y3="4.962878682738e0" z3="2.847180321164e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.165055428257e0" y3="6.385182407554e0" z3="2.153437883016e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.390087715821e0" y3="7.052922199367e0" z3="1.176041657922e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847337366564e0" y3="4.263003532704e0" z3="5.756847094261e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.614119108827e0" y3="4.961331543691e0" z3="4.887268020926e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.610569713670e0" y3="6.367212423318e0" z3="3.513596550541e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.851275741281e0" y3="7.055648450892e0" z3="2.870975596482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229858514701e1" y3="4.263810746271e0" z3="5.065360065803e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.107721872074e1" y3="4.976272027787e0" z3="6.293210185989e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105990892676e1" y3="6.395975457877e0" z3="4.991717594122e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.230659373340e1" y3="7.121686251262e0" z3="4.113102029358e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475325609258e1" y3="4.310776058925e0" z3="2.076857092110e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354512816853e1" y3="4.989141756060e0" z3="4.323798370887e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354308534062e1" y3="6.400413281656e0" z3="4.923012900326e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477362967179e1" y3="7.099829594990e0" z3="3.988417867363e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722054239062e1" y3="4.272874705592e0" z3="4.419658985902e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598591131280e1" y3="4.990977997291e0" z3="1.856518593808e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597906603203e1" y3="6.389508572847e0" z3="2.783997708193e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.719101190632e1" y3="7.137576390416e0" z3="1.867909146590e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967879520856e1" y3="4.274855738856e0" z3="1.153339303138e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843675502333e1" y3="4.939640438225e0" z3="1.507903957471e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848512461935e1" y3="6.389921455686e0" z3="2.691477657247e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.969023657924e1" y3="7.108158746373e0" z3="4.084554897089e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.326342699005e-2" y3="8.492499892833e0" z3="4.185906984751e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222357709559e0" y3="9.224337425754e0" z3="4.207951375618e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.225212786652e0" y3="1.065896475964e1" z3="3.004100829325e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.246899617605e-2" y3="1.138047445240e1" z3="7.383247960717e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="2.453201910433e0" y3="8.475924684880e0" z3="1.852918254490e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.197206483703e0" y3="9.167293946376e0" z3="4.680019701834e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.211346478437e0" y3="1.064135790000e1" z3="-2.198670276263e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.488799693793e0" y3="1.135898876220e1" z3="-5.934028970999e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.898994569436e0" y3="8.449771062154e0" z3="-3.762729712374e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.629380568422e0" y3="9.198976384037e0" z3="-2.839805706785e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.685251075930e0" y3="1.065395375924e1" z3="-9.527439640921e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="4.915390016992e0" y3="1.133891175836e1" z3="1.795619652500e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.416111052982e0" y3="8.463708655405e0" z3="-2.606014583536e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.157506606362e0" y3="9.221836163386e0" z3="-4.480569471330e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.153808867434e0" y3="1.064756526041e1" z3="-9.762017305870e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="7.362785219485e0" y3="1.132045001242e1" z3="6.251051391031e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.841981715280e0" y3="8.447216850440e0" z3="-1.676851423238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.622611181451e0" y3="9.220420734042e0" z3="-9.293523574419e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="8.613790550321e0" y3="1.059507015737e1" z3="3.345230387652e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="9.858421036223e0" y3="1.131527791342e1" z3="6.542512168070e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.232686565698e1" y3="8.457175543236e0" z3="5.635423979245e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.111917403885e1" y3="9.188927006720e0" z3="-3.096879256327e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108688518613e1" y3="1.064423520337e1" z3="-8.640985495419e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.228772654995e1" y3="1.134936313863e1" z3="8.150220088225e-4"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479885974176e1" y3="8.501537933400e0" z3="1.661195499458e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.356842020176e1" y3="9.130099237987e0" z3="-2.172592303011e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354980340046e1" y3="1.068537349345e1" z3="-2.894045390116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.478098564074e1" y3="1.138320330214e1" z3="7.218327661090e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721596769293e1" y3="8.563427649921e0" z3="2.809929140034e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.598865969980e1" y3="9.243781367907e0" z3="1.736696129557e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599343622069e1" y3="1.067074968611e1" z3="8.685125389377e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722892378614e1" y3="1.134558272785e1" z3="1.960556856238e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966525643850e1" y3="8.515067584689e0" z3="4.469074085970e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.842851462297e1" y3="9.235191926013e0" z3="3.898460498042e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.843117946897e1" y3="1.066105945324e1" z3="3.754564045171e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.967541536339e1" y3="1.136926843870e1" z3="3.557840488337e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.026056350647e-2" y3="1.276206016964e1" z3="7.833334828624e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.204431229007e0" y3="1.350516175691e1" z3="1.955896553099e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.227854497031e0" y3="1.491367412136e1" z3="1.395469574805e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.421073696045e-2" y3="1.565314294785e1" z3="-2.358790004969e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.493213789951e0" y3="1.275523144611e1" z3="1.194699662613e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.247768041936e0" y3="1.345820444390e1" z3="-2.807392344341e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.268477404294e0" y3="1.493726000409e1" z3="-3.048381153166e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.487239176237e0" y3="1.563634431237e1" z3="1.084699756551e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914714985970e0" y3="1.275285964297e1" z3="1.847577168734e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.691355944651e0" y3="1.346929193016e1" z3="1.411810838612e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.684449250777e0" y3="1.490781730570e1" z3="2.045579152932e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.914963752834e0" y3="1.560700475000e1" z3="2.994093968419e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.373345405067e0" y3="1.274176909993e1" z3="2.253216527603e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.149116336784e0" y3="1.345746541644e1" z3="2.683788834567e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="6.151758503991e0" y3="1.487660867774e1" z3="2.936918296749e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.379999639196e0" y3="1.555489125012e1" z3="2.239570371116e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847859647112e0" y3="1.272648860113e1" z3="1.559058850233e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.600987485791e0" y3="1.344539779251e1" z3="2.170587061523e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.583730277924e0" y3="1.485134733197e1" z3="1.863198716489e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.809393656217e0" y3="1.559433580304e1" z3="-1.344074706933e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229454109024e1" y3="1.274357975909e1" z3="2.037309597621e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.106560059324e1" y3="1.341905215027e1" z3="1.714702627255e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.109187774715e1" y3="1.484595514635e1" z3="-1.050239065714e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.233236998582e1" y3="1.557509996737e1" z3="7.246879919226e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.473335991011e1" y3="1.278428857812e1" z3="1.559721611919e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352877468745e1" y3="1.347255278640e1" z3="2.309494391151e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.352326490230e1" y3="1.490908486194e1" z3="2.197689700446e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.477201575950e1" y3="1.564096153810e1" z3="2.920627845398e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.726278254594e1" y3="1.278358916961e1" z3="-2.831236915566e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.597365261634e1" y3="1.353381009118e1" z3="-2.117021406333e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599698850974e1" y3="1.495292692388e1" z3="3.061293714515e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721743690065e1" y3="1.563523831033e1" z3="3.926070935678e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968550246825e1" y3="1.279333864207e1" z3="3.252306449871e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.848030257264e1" y3="1.351508651270e1" z3="2.937315652159e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.846121112750e1" y3="1.491260616785e1" z3="3.667900745406e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968928616574e1" y3="1.562426147578e1" z3="3.399343907384e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-2.047987799809e-3" y3="1.711259023682e1" z3="-5.524660288907e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.236776807852e0" y3="1.778672348573e1" z3="3.749641114048e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="-1.222278521494e0" y3="1.919934903700e1" z3="3.435331990293e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.774830409004e-2" y3="1.988963632720e1" z3="2.441335993955e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.473564592968e0" y3="1.703581561246e1" z3="2.918171174100e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.266580108589e0" y3="1.778291088500e1" z3="2.514563350478e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.261744327703e0" y3="1.916916485077e1" z3="3.011349524894e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="2.502771639842e0" y3="1.988112608090e1" z3="2.695680189963e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.902951927793e0" y3="1.701149208445e1" z3="3.115068020549e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.705945601372e0" y3="1.774002797346e1" z3="3.867187995769e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="3.716504880017e0" y3="1.917001000996e1" z3="3.252187644924e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="4.942972253671e0" y3="1.988901470337e1" z3="2.047777221952e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.403268045115e0" y3="1.699332602556e1" z3="-6.306816137351e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="6.122627613825e0" y3="1.774173278975e1" z3="2.038773310071e-3"/>
        <atom elementType="C" ref="siesta:e001" x3="6.160091077892e0" y3="1.918635981276e1" z3="1.913424516530e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="7.380808677909e0" y3="1.986399957749e1" z3="1.487038787826e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.847023872010e0" y3="1.704373758707e1" z3="1.094249100542e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.639813193160e0" y3="1.774512947024e1" z3="1.559026814498e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="8.626876017013e0" y3="1.914328295837e1" z3="1.915267914574e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="9.857721697503e0" y3="1.984536692869e1" z3="2.455589102460e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.229333590404e1" y3="1.700482913720e1" z3="-2.006870187482e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.105827678349e1" y3="1.773232143756e1" z3="8.866857643393e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.108040906970e1" y3="1.913376042956e1" z3="2.194088190672e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.231396050550e1" y3="1.986087846055e1" z3="2.088122846789e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.479129234826e1" y3="1.703875150490e1" z3="2.221699757676e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.357627660419e1" y3="1.775703601952e1" z3="-1.386697389681e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.354256534800e1" y3="1.919358939982e1" z3="9.712377396764e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.475370892350e1" y3="1.988844934445e1" z3="2.184871920107e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.722220879039e1" y3="1.705436376085e1" z3="4.263051748849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.599781404706e1" y3="1.775676438402e1" z3="2.997877810226e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.600200499807e1" y3="1.917000591582e1" z3="8.571596475804e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.721384265981e1" y3="1.984692393201e1" z3="1.267017378632e-2"/>
        <atom elementType="C" ref="siesta:e001" x3="1.968173421633e1" y3="1.706434881068e1" z3="4.137602799134e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844791871641e1" y3="1.777310150936e1" z3="4.304259466849e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.844168127102e1" y3="1.917952076487e1" z3="2.544336514833e-1"/>
        <atom elementType="C" ref="siesta:e001" x3="1.966865240069e1" y3="1.990139403889e1" z3="2.003051641671e-1"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.412091842735e-1" y3="1.654936432981e1" z3="-1.367061181701e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.706142855564e0" y3="1.734562622771e1" z3="-1.290387066501e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.298286456323e1" y3="1.738932115539e1" z3="-1.425858874598e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.336579436669e0" y3="1.418951688723e1" z3="-1.548552938813e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.042991992911e1" y3="1.518788396911e1" z3="-1.384158992268e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.664756345777e1" y3="1.321387120698e1" z3="-1.277621548474e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.118767499330e0" y3="9.757402592940e0" z3="-1.363917466519e0"/>
        <atom elementType="O" ref="siesta:e002" x3="6.899910490484e0" y3="8.798258089353e0" z3="-1.612100237131e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.357044712763e1" y3="9.861374799610e0" z3="-1.467027837303e0"/>
        <atom elementType="O" ref="siesta:e002" x3="4.107849255397e0" y3="8.688965296439e0" z3="-1.570355605052e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.045163252696e1" y3="8.676509107374e0" z3="-1.492591479574e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.788826708441e1" y3="6.813636833245e0" z3="-1.236926537656e0"/>
        <atom elementType="O" ref="siesta:e002" x3="-1.786343408373e0" y3="2.648120177352e0" z3="-1.616704336754e0"/>
        <atom elementType="O" ref="siesta:e002" x3="5.556373639159e0" y3="2.660358288157e0" z3="-1.537430956447e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.393346079746e1" y3="2.632340163297e0" z3="-1.407901536252e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.283838532840e0" y3="1.461305648820e0" z3="-1.500394029978e0"/>
        <atom elementType="O" ref="siesta:e002" x3="8.778520207788e0" y3="1.516481458839e0" z3="-1.354718698044e0"/>
        <atom elementType="O" ref="siesta:e002" x3="1.657016573669e1" y3="2.507549645442e-1" z3="-1.672418599280e0"/>
      </atomArray>
    <formula convention="iupac:inchi" inline="InChI=1/180C.18O">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198/rA:198nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0103,-.008,-.0105;-1.1914,.6986,-.1609;-1.1556,2.1469,-.4156;.0341,2.8965,-.0214;2.5151,.0025,.0258;1.2694,.6802,-.2839;1.2768,2.1993,-.2367;2.5149,2.8753,.0756;4.9509,.0264,.0099;3.7097,.7277,-.0677;3.6875,2.1515,-.0792;4.9142,2.9017,-.2461;7.3778,-.0051,-.0128;6.1837,.6982,-.1347;6.2207,2.1525,-.3633;7.4039,2.8814,.0648;9.8799,-.0065,.1847;8.653,.6891,-.1768;8.6621,2.1968,-.0511;9.8671,2.8633,.3998;12.3069,.0042,.2595;11.068,.7118,.2638;11.068,2.1501,.3613;12.2787,2.8716,.3608;14.7165,.0252,-.088;13.5157,.7051,.079;13.4667,2.158,-.1065;14.7396,2.9127,-.1995;17.2397,-.0243,-.4138;15.9313,.7448,-.4748;15.9904,2.1768,-.2183;17.1901,2.8432,-.1269;19.6917,.0304,-.0574;18.4645,.7449,-.2165;18.4228,2.1226,-.2112;19.6573,2.8884,-.3371;.0164,4.2454,.275;-1.2329,4.9573,.3302;-1.2263,6.3815,.5261;.0039,7.092,.5605;2.4953,4.2742,.3198;1.2561,4.9766,.4208;1.246,6.3742,.517;2.4772,7.1112,.3926;4.9376,4.2865,.1975;3.7201,4.9767,.3691;3.7299,6.4008,.3396;4.9284,7.0707,.1011;7.3893,4.2425,.3055;6.1515,4.9629,.2847;6.1651,6.3852,.2153;7.3901,7.0529,.1176;9.8473,4.263,.5757;8.6141,4.9613,.4887;8.6106,6.3672,.3514;9.8513,7.0556,.2871;12.2986,4.2638,.5065;11.0772,4.9763,.6293;11.0599,6.396,.4992;12.3066,7.1217,.4113;14.7533,4.3108,.2077;13.5451,4.9891,.4324;13.5431,6.4004,.4923;14.7736,7.0998,.3988;17.2205,4.2729,.0442;15.9859,4.991,.1857;15.9791,6.3895,.2784;17.191,7.1376,.0019;19.6788,4.2749,.1153;18.4368,4.9396,.1508;18.4851,6.3899,.0269;19.6902,7.1082,.4085;-.0233,8.4925,.4186;-1.2224,9.2243,.4208;-1.2252,10.659,.3004;-.0225,11.3805,.0738;2.4532,8.4759,.1853;1.1972,9.1673,.0047;1.2113,10.6414,-.2199;2.4888,11.359,-.0593;4.899,8.4498,-.3763;3.6294,9.199,-.284;3.6853,10.654,-.0953;4.9154,11.3389,.018;7.4161,8.4637,-.2606;6.1575,9.2218,-.4481;6.1538,10.6476,-.0976;7.3628,11.3205,.0625;9.842,8.4472,-.1677;8.6226,9.2204,-.0093;8.6138,10.5951,.0335;9.8584,11.3153,.0654;12.3269,8.4572,.0564;11.1192,9.1889,-.3097;11.0869,10.6442,-.0864;12.2877,11.3494,.0008;14.7989,8.5015,.1661;13.5684,9.1301,-.2173;13.5498,10.6854,-.2894;14.781,11.3832,.0072;17.216,8.5634,.281;15.9887,9.2438,.1737;15.9934,10.6707,.0869;17.2289,11.3456,.1961;19.6653,8.5151,.4469;18.4285,9.2352,.3898;18.4312,10.6611,.3755;19.6754,11.3693,.3558;-.0103,12.7621,.0078;-1.2044,13.5052,.1956;-1.2279,14.9137,.1395;-.0242,15.6531,-.2359;2.4932,12.7552,.0119;1.2478,13.4582,-.2807;1.2685,14.9373,-.3048;2.4872,15.6363,.1085;4.9147,12.7529,.1848;3.6914,13.4693,.1412;3.6844,14.9078,.2046;4.915,15.607,.2994;7.3733,12.7418,.2253;6.1491,13.4575,.2684;6.1518,14.8766,.2937;7.38,15.5549,.224;9.8479,12.7265,.1559;8.601,13.4454,.2171;8.5837,14.8513,.1863;9.8094,15.5943,-.1344;12.2945,12.7436,.2037;11.0656,13.4191,.1715;11.0919,14.846,-.105;12.3324,15.5751,.0725;14.7334,12.7843,.156;13.5288,13.4726,.2309;13.5233,14.9091,.2198;14.772,15.641,.2921;17.2628,12.7836,-.0283;15.9737,13.5338,-.0212;15.997,14.9529,.3061;17.2174,15.6352,.3926;19.6855,12.7933,.3252;18.4803,13.5151,.2937;18.4612,14.9126,.3668;19.6893,15.6243,.3399;-.002,17.1126,-.0055;-1.2368,17.7867,.375;-1.2223,19.1993,.3435;.0177,19.8896,.2441;2.4736,17.0358,.2918;1.2666,17.7829,.2515;1.2617,19.1692,.3011;2.5028,19.8811,.2696;4.903,17.0115,.3115;3.7059,17.74,.3867;3.7165,19.17,.3252;4.943,19.889,.2048;7.4033,16.9933,-.0631;6.1226,17.7417,.002;6.1601,19.1864,.1913;7.3808,19.864,.1487;9.847,17.0437,.1094;8.6398,17.7451,.1559;8.6269,19.1433,.1915;9.8577,19.8454,.2456;12.2933,17.0048,-.2007;11.0583,17.7323,.0887;11.0804,19.1338,.2194;12.314,19.8609,.2088;14.7913,17.0388,.2222;13.5763,17.757,-.1387;13.5426,19.1936,.0971;14.7537,19.8884,.0218;17.2222,17.0544,.4263;15.9978,17.7568,.2998;16.002,19.17,.0857;17.2138,19.8469,.0127;19.6817,17.0643,.4138;18.4479,17.7731,.4304;18.4417,19.1795,.2544;19.6687,19.9014,.2003;-.1412,16.5494,-1.3671;6.7061,17.3456,-1.2904;12.9829,17.3893,-1.4259;1.3366,14.1895,-1.5486;10.4299,15.1879,-1.3842;16.6476,13.2139,-1.2776;1.1188,9.7574,-1.3639;6.8999,8.7983,-1.6121;13.5704,9.8614,-1.467;4.1078,8.689,-1.5704;10.4516,8.6765,-1.4926;17.8883,6.8136,-1.2369;-1.7863,2.6481,-1.6167;5.5564,2.6604,-1.5374;13.9335,2.6323,-1.4079;1.2838,1.4613,-1.5004;8.7785,1.5165,-1.3547;16.5702,.2508,-1.6724;</scalar>
</formula>
</molecule>
    <lattice dictRef="siesta:ucell">
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">2.211000000000e1 0.000000000000e0 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 2.127000000000e1 0.000000000000e0</latticeVector>
      <latticeVector dictRef="cml:latticeVector" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 2.000000000000e1</latticeVector>
    </lattice>
    <propertyList title="Eigenvalues">
      <property dictRef="siesta:E_Fermi" title="Fermi Energy">
        <scalar dataType="fpx:real" units="siestaUnits:ev">-4.02747</scalar>
      </property>
      <property dictRef="siesta:nkpoints" title="Number of k-points">
        <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar>
      </property>
      <propertyList dictRef="siesta:kpt_band">
        <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/>
        <property dictRef="siesta:eigenenergies">
          <array dataType="fpx:real" size="2574" units="siestaUnits:ev">-2.016324112430e0 -2.004782024760e0 -2.001106680946e0 -2.001065897210e0 -1.999506622699e0 -1.999455404264e0 -1.992882453447e0 -1.989384828634e0 -1.988871637592e0 -1.988256700163e0 -1.988159806525e0 -1.983809730646e0 -1.980758255383e0 -1.976320571910e0 -1.974298234215e0 -1.973677818084e0 -1.958705624625e0 -1.956407532088e0 -1.683169794518e0 -1.681260851096e0 -1.676267269814e0 -1.674625627644e0 -1.671720573737e0 -1.667681861033e0 -1.665689988530e0 -1.656268538975e0 -1.653960870003e0 -1.642111032907e0 -1.637413533804e0 -1.635650392239e0 -1.625626427515e0 -1.623455764793e0 -1.619892653691e0 -1.615542700421e0 -1.604133166346e0 -1.597292765856e0 -1.595926562326e0 -1.592173109914e0 -1.578800748842e0 -1.577295267563e0 -1.572142803945e0 -1.569657086862e0 -1.560001246981e0 -1.557405562233e0 -1.554499585529e0 -1.550527314177e0 -1.546180380969e0 -1.540526103164e0 -1.535435505634e0 -1.531214272805e0 -1.523922031110e0 -1.520319426896e0 
-1.517467482190e0 -1.511412813929e0 -1.502683674744e0 -1.496960445322e0 -1.494615432129e0 -1.494427865662e0 -1.483188429451e0 -1.480701247509e0 -1.479009122560e0 -1.474174952770e0 -1.465600275532e0 -1.456039980586e0 -1.451701513876e0 -1.448346832186e0 -1.444080556560e0 -1.440546058604e0 -1.437983200892e0 -1.434252760315e0 -1.430325589838e0 -1.426805282299e0 -1.421465349011e0 -1.416269294548e0 -1.410544787408e0 -1.406936833556e0 -1.403614636886e0 -1.399734600018e0 -1.395620798776e0 -1.387215496652e0 -1.383640208507e0 -1.375626197936e0 -1.375167529328e0 -1.371242669069e0 -1.366188634932e0 -1.356994064267e0 -1.349025025508e0 -1.342776595783e0 -1.336057049375e0 -1.333996296241e0 -1.326572643154e0 -1.324967028768e0 -1.322745005642e0 -1.320699101143e0 -1.314287730067e0 -1.307304567141e0 -1.304533705922e0 -1.301321902824e0 -1.297891209801e0 -1.294501094014e0 -1.292917045965e0 -1.288418083638e0 -1.281224974815e0 -1.276395638414e0 -1.269615574622e0 -1.259563855017e0 -1.256699733268e0 -1.252911608227e0 
-1.245519988442e0 -1.244152365224e0 -1.237337996631e0 -1.234425547445e0 -1.231852880987e0 -1.221196878059e0 -1.218308376412e0 -1.214825606688e0 -1.210523219386e0 -1.206760293790e0 -1.204724927240e0 -1.199273296850e0 -1.196849458762e0 -1.189715189513e0 -1.185743731254e0 -1.183610490191e0 -1.178846046393e0 -1.173612247615e0 -1.171457227262e0 -1.164657203961e0 -1.164424123619e0 -1.160486460364e0 -1.154662155680e0 -1.132211089763e0 -1.127782531005e0 -1.126781219303e0 -1.124626392544e0 -1.122229664025e0 -1.120497252230e0 -1.117115577128e0 -1.116156778598e0 -1.114616114894e0 -1.111083146328e0 -1.108453885982e0 -1.105814326453e0 -1.099947302096e0 -1.096788530761e0 -1.096028398069e0 -1.091061100356e0 -1.088871071812e0 -1.086208087447e0 -1.083124533711e0 -1.080024234121e0 -1.077865135395e0 -1.071167542511e0 -1.045339912365e0 -1.041930379131e0 -1.040197670493e0 -1.038107975103e0 -1.020287876592e0 -1.019201177169e0 -1.015945576726e0 -1.014380636374e0 -9.992953095896e-1 -9.958709325606e-1 -9.957273086334e-1 
-9.947363509665e-1 -9.920972189563e-1 -9.880549191223e-1 -9.873707404924e-1 -9.850741015207e-1 -9.839037325209e-1 -9.798594564180e-1 -9.672116576184e-1 -9.659087543830e-1 -9.641376222383e-1 -9.630686640631e-1 -9.625831851500e-1 -9.600907318140e-1 -9.586893652180e-1 -9.566557111656e-1 -9.565847744068e-1 -9.540977586334e-1 -9.516115446605e-1 -9.497065457104e-1 -9.483422934433e-1 -9.474498443089e-1 -9.357079389184e-1 -9.313242584029e-1 -9.284694815822e-1 -9.243253869628e-1 -9.136546305827e-1 -9.128205830161e-1 -9.086579171160e-1 -9.057244113907e-1 -8.995692373557e-1 -8.991237016594e-1 -8.937731118457e-1 -8.914822153466e-1 -8.813209015510e-1 -8.799329284113e-1 -8.761996718537e-1 -8.743479756977e-1 -8.731116501367e-1 -8.693579420197e-1 -8.669213945063e-1 -8.640823261998e-1 -8.597992660012e-1 -8.566867329040e-1 -8.557143973361e-1 -8.531228087080e-1 -8.508617877475e-1 -8.481051072661e-1 -8.466413357462e-1 -8.453348582874e-1 -8.414760691324e-1 -8.395364346590e-1 -8.387915732824e-1 -8.335867135338e-1 
-8.323520875640e-1 -8.289949432013e-1 -8.270541794314e-1 -8.258087460942e-1 -8.250002149817e-1 -8.243546865240e-1 -8.235977981399e-1 -8.186839580958e-1 -8.177905038875e-1 -8.168610533538e-1 -8.151287633618e-1 -8.149297813208e-1 -8.130445732916e-1 -8.111238488879e-1 -8.086298484157e-1 -8.079973689790e-1 -8.056339095342e-1 -8.044077363486e-1 -8.012043061771e-1 -7.999587712032e-1 -7.977170386267e-1 -7.975444595376e-1 -7.957641236266e-1 -7.926306816049e-1 -7.919278244111e-1 -7.907448242302e-1 -7.897864015950e-1 -7.885381393701e-1 -7.869878355069e-1 -7.843377210885e-1 -7.820582417769e-1 -7.814354799364e-1 -7.777390158584e-1 -7.770199814924e-1 -7.758515944080e-1 -7.745397189120e-1 -7.720820704938e-1 -7.714499976038e-1 -7.701844627891e-1 -7.692780611966e-1 -7.667816101511e-1 -7.657878518289e-1 -7.656621441905e-1 -7.629173777870e-1 -7.606314388995e-1 -7.588852416213e-1 -7.569018412626e-1 -7.564287733179e-1 -7.541173349157e-1 -7.507258542933e-1 -7.503172861175e-1 -7.487558812698e-1 -7.466767843268e-1 
-7.450569779114e-1 -7.441712876164e-1 -7.423661241222e-1 -7.415352216463e-1 -7.392043311121e-1 -7.363451274492e-1 -7.345604493932e-1 -7.342185774678e-1 -7.328776959916e-1 -7.319304985635e-1 -7.300439014996e-1 -7.288482927234e-1 -7.267387555936e-1 -7.249816606043e-1 -7.242035640321e-1 -7.226835648401e-1 -7.197650110003e-1 -7.160875755681e-1 -7.138136580417e-1 -7.131142621417e-1 -7.100547212820e-1 -7.098101608349e-1 -7.060594735860e-1 -7.033240069391e-1 -7.018853566196e-1 -6.990623017372e-1 -6.978556823202e-1 -6.958293743415e-1 -6.911093780393e-1 -6.873468557633e-1 -6.857058298669e-1 -6.835347517250e-1 -6.787317238987e-1 -6.756406982531e-1 -6.727803878796e-1 -6.711676565066e-1 -6.702182625969e-1 -6.689537836744e-1 -6.657827868980e-1 -6.610935243998e-1 -6.595013405764e-1 -6.576739807597e-1 -6.552612670486e-1 -6.527790112599e-1 -6.506904564588e-1 -6.474034414079e-1 -6.463745732579e-1 -6.430916293208e-1 -6.422238835471e-1 -6.395426908893e-1 -6.368006573833e-1 -6.333875789656e-1 -6.315938140032e-1 
-6.290193607291e-1 -6.272807334906e-1 -6.244244403342e-1 -6.226801915452e-1 -6.174102574117e-1 -6.155950357708e-1 -6.113215292395e-1 -6.102246822726e-1 -6.070124650056e-1 -6.039767594711e-1 -6.020084172027e-1 -6.010785495042e-1 -5.976322352489e-1 -5.955820365091e-1 -5.909703196398e-1 -5.896147387895e-1 -5.842662207080e-1 -5.824635189484e-1 -5.768903061854e-1 -5.743491731498e-1 -5.710562522322e-1 -5.704561160609e-1 -5.656559006026e-1 -5.627827365963e-1 -5.597609206924e-1 -5.575420692348e-1 -5.545166957013e-1 -5.501417347457e-1 -5.484860362260e-1 -5.437166618219e-1 -5.395492643835e-1 -5.367218041418e-1 -5.337523548108e-1 -5.313308982048e-1 -5.281045000030e-1 -5.261003521138e-1 -5.209214288402e-1 -5.187130209470e-1 -5.151687417195e-1 -5.115478123078e-1 -5.089641364677e-1 -5.046653794431e-1 -5.025480939730e-1 -4.980408065493e-1 -4.930785453997e-1 -4.900944440887e-1 -4.874397582090e-1 -4.866628437929e-1 -4.847219708879e-1 -4.806543358304e-1 -4.785132006062e-1 -4.757603824094e-1 -4.723040894368e-1 
-4.680923207953e-1 -4.674564037949e-1 -4.639148206805e-1 -4.627456249144e-1 -4.584809070918e-1 -4.573398314750e-1 -4.556623223304e-1 -4.551687972868e-1 -4.532642444335e-1 -4.510526569862e-1 -4.491976630293e-1 -4.473424335499e-1 -4.451996310743e-1 -4.441677511350e-1 -4.431342721218e-1 -4.413674069729e-1 -4.366912932885e-1 -4.357643820174e-1 -4.341774250835e-1 -4.311976127616e-1 -4.286181143472e-1 -4.252247430750e-1 -4.198078242955e-1 -4.171933817768e-1 -4.125308168352e-1 -4.090501782716e-1 -4.036477689190e-1 -4.009292068527e-1 -3.898197025807e-1 -3.876882113840e-1 -3.811714210327e-1 -3.722694569393e-1 -3.681180750323e-1 -3.580065354567e-1 -3.554088708185e-1 -3.415289957240e-1 -3.292029866493e-1 -3.121778074752e-1 -2.798430571381e-1 -2.663161621226e-1 -2.486448703021e-1 -2.392353985651e-1 -2.318467844204e-1 -2.284944622442e-1 -2.215021519262e-1 -2.137256012021e-1 -2.073591857815e-1 -1.964676390073e-1 -1.855447801340e-1 -1.830551459567e-1 -1.815106450559e-1 -1.696329407011e-1 -1.613782420748e-1 
-1.583699749138e-1 -1.508050969551e-1 -1.446483213686e-1 -1.411817583745e-1 -1.318686339419e-1 -1.280583320287e-1 -1.253400860585e-1 -1.138740626717e-1 -1.125329292685e-1 -1.060382966279e-1 -1.029467412664e-1 -9.717781548779e-2 -8.844906581158e-2 -8.482612206259e-2 -7.360672174343e-2 -6.618940484112e-2 -6.393901815779e-2 -6.022097289464e-2 -4.973060154457e-2 -4.563279481272e-2 -4.163823991381e-2 -3.647736510276e-2 -3.210072449977e-2 -2.770082294899e-2 -2.035548296821e-2 -1.155606414025e-2 -3.834966573608e-3 1.865502725368e-3 3.017133469839e-3 1.101604844203e-2 2.260283909966e-2 3.132361819797e-2 3.548299547476e-2 4.431730262540e-2 5.185016191738e-2 6.385260023810e-2 7.323672851239e-2 7.994602133557e-2 8.839207581090e-2 9.227069784860e-2 9.920100996238e-2 1.065515004488e-1 1.149346642135e-1 1.191788172013e-1 1.239191603560e-1 1.453635849173e-1 1.496764113134e-1 1.561411387920e-1 1.616579872973e-1 1.701428658006e-1 1.784443280428e-1 1.823913631745e-1 1.864785961848e-1 1.923684937670e-1 1.994776473674e-1 
2.132961378065e-1 2.148613182083e-1 2.203270515363e-1 2.337024930853e-1 2.351846780314e-1 2.466057050195e-1 2.499357517484e-1 2.527596662954e-1 2.556514832672e-1 2.590177740260e-1 2.625877331429e-1 2.662249266216e-1 2.672938401188e-1 2.686699911706e-1 2.713381173577e-1 2.718120398308e-1 2.772861012430e-1 2.781582864524e-1 2.804897868066e-1 2.820544029224e-1 2.862892531906e-1 2.887200030341e-1 2.895287871353e-1 2.926898074827e-1 2.927240019218e-1 2.949740959017e-1 2.954603353778e-1 2.972715250517e-1 3.020774717472e-1 3.049421770430e-1 3.057637191985e-1 3.057984519795e-1 3.087120815269e-1 3.113445020259e-1 3.126439685455e-1 3.154901302332e-1 3.164414257564e-1 3.191943894367e-1 3.195522116707e-1 3.212430592308e-1 3.217935754315e-1 3.243552331591e-1 3.247077757510e-1 3.282140613457e-1 3.294879598684e-1 3.307710426335e-1 3.325117743801e-1 3.342536411850e-1 3.353069622255e-1 3.362061293900e-1 3.404867387188e-1 3.409858205678e-1 3.455057844845e-1 3.464384131648e-1 3.480604113373e-1 3.498284104250e-1 
3.533578187767e-1 3.566142294155e-1 3.574969933674e-1 3.591477117555e-1 3.597401018748e-1 3.621305149928e-1 3.645613945573e-1 3.669451270470e-1 3.672425252683e-1 3.681641795573e-1 3.698323324394e-1 3.723085040692e-1 3.733564676350e-1 3.741282747830e-1 3.748040560071e-1 3.763631524970e-1 3.788383447337e-1 3.809293294977e-1 3.824752203961e-1 3.847367233325e-1 3.849265180361e-1 3.850589695994e-1 3.875419645505e-1 3.895679396666e-1 3.920971995901e-1 3.954714487285e-1 3.963679112114e-1 3.981531631838e-1 4.001738716299e-1 4.019517619390e-1 4.048404461502e-1 4.064322906907e-1 4.085012099232e-1 4.116594347844e-1 4.156162022787e-1 4.204287063677e-1 4.224841865111e-1 4.257655749163e-1 4.286384331730e-1 4.319560461501e-1 4.338129235381e-1 4.388046435883e-1 4.399614430207e-1 4.452750980076e-1 4.467148706931e-1 4.497622230690e-1 4.523288166783e-1 4.534437292200e-1 4.569618907664e-1 4.617476723423e-1 4.679380916877e-1 4.705448339271e-1 4.743605428740e-1 4.783346151415e-1 4.823772449244e-1 4.884804723416e-1 
4.889211797687e-1 4.909327039724e-1 4.960206834443e-1 5.000831929609e-1 5.032327070610e-1 5.071693742961e-1 5.087356897562e-1 5.115449782675e-1 5.126918799924e-1 5.160399190154e-1 5.194514369791e-1 5.238701018157e-1 5.245968568821e-1 5.273488022530e-1 5.375295154691e-1 5.395548160363e-1 5.400284206932e-1 5.479085655126e-1 5.514665254427e-1 5.538318959337e-1 5.548433041393e-1 5.587939098892e-1 5.600298780098e-1 5.635683733132e-1 5.659517555564e-1 5.689546071646e-1 5.721262062544e-1 5.745903722114e-1 5.776991733953e-1 5.799042542099e-1 5.847109922032e-1 5.848440923711e-1 5.875351143037e-1 5.950896011955e-1 5.983983153163e-1 6.008376526858e-1 6.019657319027e-1 6.055438180363e-1 6.110038631011e-1 6.140453066882e-1 6.182040042800e-1 6.245725175005e-1 6.276842568637e-1 6.293127345971e-1 6.302748164162e-1 6.319223436692e-1 6.336439091473e-1 6.341496327083e-1 6.353733336565e-1 6.386624792092e-1 6.408970306782e-1 6.424590558653e-1 6.469475244273e-1 6.485713988452e-1 6.497513303523e-1 6.505744599430e-1 
6.528737503909e-1 6.555790719826e-1 6.572995243629e-1 6.609616285418e-1 6.624402823456e-1 6.655164405397e-1 6.684063782040e-1 6.703398179430e-1 6.712924686219e-1 6.724042624616e-1 6.749535031628e-1 6.782949747176e-1 6.790190247732e-1 6.814617329776e-1 6.833542935665e-1 6.856075895793e-1 6.871006058615e-1 6.887101091750e-1 6.894607276590e-1 6.935324945753e-1 6.958208557379e-1 6.983560962575e-1 6.990279669550e-1 7.001077234106e-1 7.036248571326e-1 7.048326682372e-1 7.064631933884e-1 7.084727240710e-1 7.096814150391e-1 7.120521210774e-1 7.133069444985e-1 7.152278504950e-1 7.199554176601e-1 7.211924885403e-1 7.231174401840e-1 7.277634043190e-1 7.289120834183e-1 7.363301180083e-1 7.368961721763e-1 7.385395761143e-1 7.438484484153e-1 7.467369541449e-1 7.491897980322e-1 7.531283173794e-1 7.543506807368e-1 7.556459692544e-1 7.582173704402e-1 7.610723982248e-1 7.615094488713e-1 7.623579909912e-1 7.665338060838e-1 7.683006238220e-1 7.704007459445e-1 7.709108080123e-1 7.733271461889e-1 7.745683403512e-1 
7.753047171225e-1 7.767406716665e-1 7.770985604730e-1 7.787490982066e-1 7.809874710438e-1 7.824100378602e-1 7.832518861164e-1 7.853363259652e-1 7.867490072560e-1 7.877376978356e-1 7.883234712981e-1 7.897069790744e-1 7.920121870359e-1 7.940177669587e-1 7.942617824462e-1 7.956005983305e-1 7.970162642565e-1 7.986909809851e-1 8.011425913382e-1 8.023943783674e-1 8.037219371741e-1 8.061892815575e-1 8.070159478546e-1 8.085388191142e-1 8.103577989584e-1 8.105752891481e-1 8.134488285714e-1 8.166143101667e-1 8.173156304143e-1 8.177861503796e-1 8.194740650613e-1 8.200859670204e-1 8.234967321418e-1 8.250006518309e-1 8.258335634339e-1 8.286345313677e-1 8.305528322782e-1 8.315006695860e-1 8.328335420784e-1 8.341815016426e-1 8.368282950569e-1 8.386036526471e-1 8.395547765041e-1 8.402513092589e-1 8.422695178113e-1 8.446433551286e-1 8.467148730600e-1 8.482054222738e-1 8.494335047443e-1 8.503113583965e-1 8.539795526112e-1 8.550562209183e-1 8.561919263435e-1 8.589485991865e-1 8.626268255708e-1 8.640769700708e-1 
8.653363480796e-1 8.665029091113e-1 8.675603239340e-1 8.708481841958e-1 8.709376542409e-1 8.731105893841e-1 8.740856420788e-1 8.782270131017e-1 8.799375281997e-1 8.813113919816e-1 8.858446990795e-1 8.872946710573e-1 8.886349878853e-1 8.904592814151e-1 8.919986630552e-1 8.940725186632e-1 8.950322341289e-1 8.970694201301e-1 9.004330090389e-1 9.008504093998e-1 9.020202914851e-1 9.034427289098e-1 9.036381621283e-1 9.056028974056e-1 9.087377390471e-1 9.088450565202e-1 9.107661781696e-1 9.118462451653e-1 9.120748026581e-1 9.139148129660e-1 9.143143745249e-1 9.156860300218e-1 9.160086121475e-1 9.173941988171e-1 9.178633386043e-1 9.194586950924e-1 9.208113300099e-1 9.213793423056e-1 9.225030660596e-1 9.232911132484e-1 9.234470043644e-1 9.254273244929e-1 9.265022403820e-1 9.276224315123e-1 9.284187005063e-1 9.287243379168e-1 9.291516560689e-1 9.300423944343e-1 9.307411020891e-1 9.320359431682e-1 9.330895080446e-1 9.338361360624e-1 9.352481842887e-1 9.365690656937e-1 9.372404387105e-1 9.386915987872e-1 
9.395300818715e-1 9.406690353905e-1 9.418690475669e-1 9.431347460802e-1 9.434966757928e-1 9.458950463026e-1 9.465017602144e-1 9.471487621570e-1 9.479326632802e-1 9.499807272051e-1 9.501893733901e-1 9.512480179277e-1 9.516116528450e-1 9.525302702812e-1 9.537211914564e-1 9.553046846684e-1 9.560004287594e-1 9.569860217083e-1 9.580366024764e-1 9.590110859135e-1 9.621982420336e-1 9.622708570488e-1 9.637633477966e-1 9.661028014271e-1 9.661255546112e-1 9.676077165433e-1 9.680542696107e-1 9.688363268529e-1 9.710587993272e-1 9.718597268173e-1 9.723936767653e-1 9.746961551876e-1 9.758101880633e-1 9.766572639415e-1 9.773913751399e-1 9.801507919429e-1 9.812175464755e-1 9.821226352690e-1 9.828458578104e-1 9.845025515597e-1 9.861498101851e-1 9.879903373354e-1 9.896724756161e-1 9.912757635847e-1 9.923648706810e-1 9.931073538185e-1 9.940391917279e-1 9.949865408372e-1 9.965003055554e-1 9.988447361239e-1 1.000133922292e0 1.002487674989e0 1.003944967640e0 1.005050356360e0 1.006251924792e0 1.006682345184e0 1.010164666087e0 
1.011064269463e0 1.012102040650e0 1.014518141181e0 1.016093010782e0 1.017358935286e0 1.017738076268e0 1.019224722066e0 1.020747562377e0 1.021748651118e0 1.023516707065e0 1.024951770420e0 1.026675526997e0 1.028695008197e0 1.031546552283e0 1.032758829607e0 1.034959586401e0 1.036509237462e0 1.038347006495e0 1.039809163088e0 1.040210425506e0 1.041451496137e0 1.042623182397e0 1.044623433818e0 1.048466277126e0 1.049290836083e0 1.050829906656e0 1.051844236415e0 1.053422403430e0 1.056354467080e0 1.059694655056e0 1.061612219454e0 1.064739677999e0 1.067220196235e0 1.068164191432e0 1.070895477493e0 1.073563198450e0 1.074730226214e0 1.081607697129e0 1.083957155997e0 1.084328654374e0 1.088641148056e0 1.089385125816e0 1.091490421960e0 1.096645666874e0 1.097456060305e0 1.100187356638e0 1.104445324856e0 1.107206051379e0 1.109300438322e0 1.112292132777e0 1.114164586292e0 1.114647713947e0 1.117297386442e0 1.122932328057e0 1.127501978945e0 1.129664455946e0 1.132535075727e0 1.134685873103e0 1.136394067118e0 1.143304044783e0 
1.146161099968e0 1.148362560416e0 1.156125448636e0 1.161596793317e0 1.162176747840e0 1.167257528722e0 1.171461808671e0 1.175378145277e0 1.178948597531e0 1.180044278911e0 1.185981118813e0 1.189745913049e0 1.192580857069e0 1.195393782376e0 1.197776117798e0 1.200674811823e0 1.205755135586e0 1.212663331005e0 1.215665549449e0 1.221728451237e0 1.226701793946e0 1.231046085587e0 1.236605993056e0 1.241914465000e0 1.245830791334e0 1.256200680840e0 1.258340635785e0 1.265106148708e0 1.266441288090e0 1.272141579031e0 1.274929535494e0 1.278551060922e0 1.281883776182e0 1.282607194292e0 1.287368818603e0 1.290666558596e0 1.293204403873e0 1.296563254280e0 1.300536162121e0 1.306317817721e0 1.309026064948e0 1.310412847618e0 1.310685429500e0 1.314721215779e0 1.316471243414e0 1.319116059077e0 1.321943534332e0 1.322528207011e0 1.323051314922e0 1.324883372942e0 1.326449802648e0 1.328003688275e0 1.329064996503e0 1.330823083957e0 1.333031869357e0 1.334166565396e0 1.334571363861e0 1.337155365428e0 1.337891475777e0 1.339937612852e0 
1.340698811363e0 1.343686811339e0 1.344122831725e0 1.344871970139e0 1.346572858561e0 1.348609720918e0 1.353120809322e0 1.353779748883e0 1.354221320271e0 1.356736072587e0 1.358908213469e0 1.360573050006e0 1.364420447901e0 1.365060709623e0 1.365628492240e0 1.368924049366e0 1.370189895247e0 1.371537899917e0 1.374698840292e0 1.377627774441e0 1.379331665540e0 1.379885758318e0 1.382256204322e0 1.384088963624e0 1.385774720132e0 1.387825548890e0 1.388614453028e0 1.394082506615e0 1.396664987089e0 1.397471146744e0 1.400297012011e0 1.401057193167e0 1.405017122329e0 1.406431561240e0 1.406741518555e0 1.410338262017e0 1.411145705712e0 1.414473284813e0 1.414915488344e0 1.415966316833e0 1.418365999434e0 1.419918887460e0 1.425497072148e0 1.426733404870e0 1.427535890197e0 1.431810023883e0 1.432982628725e0 1.433898860218e0 1.437044737819e0 1.439487850594e0 1.441422424371e0 1.444367004050e0 1.445973199479e0 1.449254928484e0 1.451039753596e0 1.455407148076e0 1.457816075763e0 1.460501931312e0 1.463158747809e0 1.464968759854e0 
1.466938338529e0 1.468791296764e0 1.470959664545e0 1.473613912962e0 1.475328817171e0 1.477136527822e0 1.478474349069e0 1.481851827930e0 1.482973970010e0 1.486824419969e0 1.489283237539e0 1.490728048928e0 1.492029739272e0 1.495089645474e0 1.496617198409e0 1.497824640237e0 1.501813025695e0 1.502029593812e0 1.504904548906e0 1.506817629833e0 1.509294107887e0 1.510114480875e0 1.511812840726e0 1.514566147870e0 1.518128133364e0 1.520042587225e0 1.523970158586e0 1.525629098418e0 1.526750065108e0 1.527960815807e0 1.530137717514e0 1.532290499028e0 1.533882046527e0 1.535935749560e0 1.538169870052e0 1.539239277609e0 1.540555467725e0 1.541316508200e0 1.543084048161e0 1.545138699407e0 1.547877348744e0 1.548574829252e0 1.550994641645e0 1.552911624077e0 1.554299819191e0 1.556182586903e0 1.558761185625e0 1.560391659283e0 1.562035763517e0 1.564025037386e0 1.565333493632e0 1.566215796844e0 1.568404729016e0 1.569814871332e0 1.571636390348e0 1.573164802601e0 1.574315410855e0 1.577572150471e0 1.578385372346e0 1.579545205931e0 
1.583998621196e0 1.585516889535e0 1.586059722273e0 1.587541030022e0 1.589508682638e0 1.590782430302e0 1.592226915743e0 1.594539935539e0 1.597371213527e0 1.599346748171e0 1.603772356156e0 1.604999031418e0 1.605450750012e0 1.606034970807e0 1.607740848052e0 1.609728415630e0 1.611826498698e0 1.613107979409e0 1.613931951001e0 1.615617011163e0 1.618199349240e0 1.618751892116e0 1.620266705072e0 1.622490237998e0 1.624326537464e0 1.627884374522e0 1.628514066786e0 1.629815840263e0 1.631125248016e0 1.632318067430e0 1.633211404330e0 1.635202532649e0 1.638227070964e0 1.640622810081e0 1.641583576352e0 1.643262413861e0 1.646247219377e0 1.647288718823e0 1.650106630452e0 1.651803605844e0 1.653119737521e0 1.656448304344e0 1.657356840653e0 1.659365507638e0 1.659925264183e0 1.663091177743e0 1.664185368089e0 1.666120475236e0 1.667474127212e0 1.669163358857e0 1.670153106563e0 1.671634415136e0 1.671870714664e0 1.673916659956e0 1.677954303978e0 1.678240534543e0 1.680935047483e0 1.682227342937e0 1.683151222698e0 1.685374899667e0 
1.689280214339e0 1.690537075235e0 1.695417785177e0 1.695929794376e0 1.697452477837e0 1.697678671314e0 1.697984255486e0 1.701113011734e0 1.705084194352e0 1.705642792793e0 1.708846629972e0 1.710905498795e0 1.712564435334e0 1.716308617835e0 1.716922407760e0 1.718157051476e0 1.721940384843e0 1.723274095517e0 1.726612405404e0 1.729018688463e0 1.731537953026e0 1.733344228185e0 1.735924509329e0 1.737144915843e0 1.739437047769e0 1.742104273219e0 1.746449350923e0 1.749466030257e0 1.750857790227e0 1.754669183155e0 1.755486165784e0 1.760567135715e0 1.761963355255e0 1.764284929554e0 1.765490833826e0 1.768008692531e0 1.772834026613e0 1.776819573191e0 1.778108319428e0 1.780635805960e0 1.781710118384e0 1.783256885821e0 1.787093734012e0 1.791070885769e0 1.792511914180e0 1.793506421064e0 1.795018819860e0 1.796318628593e0 1.797715090124e0 1.801534434221e0 1.802798013278e0 1.804093806094e0 1.805181370466e0 1.805581769449e0 1.808188387400e0 1.809627433780e0 1.810083018487e0 1.813758181383e0 1.815526636634e0 1.818009521717e0 
1.819854267860e0 1.821495371885e0 1.824792278076e0 1.826299514373e0 1.827203562305e0 1.830654467661e0 1.833622932948e0 1.839863563614e0 1.840029086213e0 1.841291259412e0 1.847196477498e0 1.849987648998e0 1.856871298779e0 1.858786447339e0 1.862015837732e0 1.862919493866e0 1.864735765605e0 1.866811009227e0 1.869514994429e0 1.873686632936e0 1.882023727627e0 1.884118791554e0 1.886933050254e0 1.890689159509e0 1.898227490119e0 1.902484073616e0 1.905983786474e0 1.906648757730e0 1.911136553159e0 1.913864230541e0 1.916249569759e0 1.921012481402e0 1.925355957349e0 1.927877929919e0 1.932947854640e0 1.934812761030e0 1.938506188568e0 1.941846814665e0 1.946592585200e0 1.950642726385e0 1.952335530295e0 1.957109337344e0 1.960445065982e0 1.964859572374e0 1.967951741720e0 1.970573213377e0 1.972098126622e0 1.975330426682e0 1.981006201683e0 1.983929512396e0 1.986188589353e0 1.988674763710e0 1.990189028183e0 1.992545440735e0 1.998126360379e0 1.998881971407e0 2.000659278597e0 2.004914326086e0 2.007114241160e0 2.012715659213e0 
2.014297705905e0 2.022804025658e0 2.024408066699e0 2.029605667080e0 2.032496706072e0 2.036644864661e0 2.045954427965e0 2.047847458184e0 2.055264860532e0 2.061303451661e0 2.063134455994e0 2.065143750002e0 2.073205785914e0 2.073496857277e0 2.082492581631e0 2.085075224667e0 2.091359422735e0 2.096861962239e0 2.099523652523e0 2.101664063581e0 2.103925711416e0 2.112534740536e0 2.118652798382e0 2.127199089024e0 2.129411456781e0 2.134224272282e0 2.135903529754e0 2.143839664188e0 2.150137002263e0 2.153398265996e0 2.159778840959e0 2.165049530099e0 2.169714520526e0 2.174121992092e0 2.178925473135e0 2.183831031814e0 2.186226480294e0 2.192311081661e0 2.199958292618e0 2.200441961101e0 2.208011489350e0 2.209752267322e0 2.216583842689e0 2.220997318228e0 2.231016982653e0 2.232622464041e0 2.235488885736e0 2.244252001649e0 2.245055103694e0 2.249635002470e0 2.263201993626e0 2.266843417966e0 2.272544609101e0 2.273932684026e0 2.280081747234e0 2.283652205430e0 2.286088842777e0 2.289151500363e0 2.293727522838e0 2.303794572148e0 
2.310423478075e0 2.318485311834e0 2.323452663921e0 2.326706543981e0 2.330432857818e0 2.331360355295e0 2.337970152620e0 2.341811118069e0 2.350085284227e0 2.354889356570e0 2.355755702477e0 2.361640772844e0 2.370691280918e0 2.375697901409e0 2.377697714397e0 2.381551951253e0 2.386815044459e0 2.391171042575e0 2.397005842309e0 2.405030788026e0 2.410477164109e0 2.413972532222e0 2.417344444918e0 2.421151478827e0 2.427972986928e0 2.432119892162e0 2.434280695500e0 2.437219639924e0 2.443151397745e0 2.450766612786e0 2.451589480432e0 2.453877544735e0 2.457195416627e0 2.461123818712e0 2.464042562903e0 2.466630714634e0 2.468986793632e0 2.474690814923e0 2.482439916523e0 2.484734838899e0 2.487412256759e0 2.490802090403e0 2.492858501443e0 2.493955747589e0 2.502778443325e0 2.505663281244e0 2.509181962761e0 2.511835339464e0 2.515707007043e0 2.523055717480e0 2.525319750732e0 2.530635343319e0 2.532651399376e0 2.535024787806e0 2.537732053697e0 2.543693836433e0 2.545061534240e0 2.545606844516e0 2.553665802635e0 2.554698551564e0 
2.558250083097e0 2.560413671106e0 2.564063429243e0 2.567501547358e0 2.568889597013e0 2.572647386220e0 2.574352741766e0 2.578620792808e0 2.582091230285e0 2.584673802567e0 2.585889445227e0 2.590139848229e0 2.592991861401e0 2.593881055758e0 2.601179020500e0 2.603610437221e0 2.607523308830e0 2.612164753375e0 2.614827110767e0 2.617691915230e0 2.622240267883e0 2.624621823332e0 2.625896737531e0 2.634158011321e0 2.635415474580e0 2.637795948506e0 2.643823249336e0 2.645680564006e0 2.653874641824e0 2.657047397504e0 2.657311850245e0 2.663835080196e0 2.666365347910e0 2.669024284471e0 2.676128042384e0 2.684273006752e0 2.690927378019e0 2.693872623407e0 2.695802355761e0 2.700555872842e0 2.704761678872e0 2.708675377962e0 2.710034853124e0 2.715617444356e0 2.717701758748e0 2.721651923200e0 2.727463450964e0 2.728095098853e0 2.733193945631e0 2.737826479764e0 2.740248836399e0 2.742694825737e0 2.746820151317e0 2.750561789723e0 2.761536055926e0 2.762837971455e0 2.769924878306e0 2.771047080390e0 2.775770173763e0 2.778083499622e0 
2.783210194209e0 2.785534020368e0 2.788215044092e0 2.791996491846e0 2.795353262850e0 2.798986685400e0 2.808297848207e0 2.810452376920e0 2.820660439639e0 2.822417895872e0 2.826617182536e0 2.830535284071e0 2.833997329722e0 2.837954163411e0 2.843816843845e0 2.847664496885e0 2.850895685790e0 2.856326186582e0 2.858272001912e0 2.865315399488e0 2.874826114844e0 2.876725723231e0 2.880318465312e0 2.888688759953e0 2.894020411794e0 2.895943006566e0 2.901072351987e0 2.904105065536e0 2.909199069624e0 2.910817520982e0 2.912481692205e0 2.914203760270e0 2.919580485659e0 2.926552207675e0 2.933801115153e0 2.937245841396e0 2.942569072389e0 2.943658846248e0 2.946892433081e0 2.950772692318e0 2.960496532870e0 2.964455108803e0 2.967117614155e0 2.970404058434e0 2.974851886562e0 2.977647252099e0 2.978617635383e0 2.981749225984e0 2.986847941625e0 2.992823512001e0 2.997384314374e0 2.998683579069e0 3.002917616951e0 3.004043369093e0 3.009216036451e0 3.011626394081e0 3.017468345553e0 3.019880407960e0 3.023283957288e0 3.027042118916e0 
3.031262696555e0 3.033716732065e0 3.036966364406e0 3.040619663529e0 3.044596748466e0 3.046179511916e0 3.054464071273e0 3.057175921482e0 3.060567762179e0 3.063935736001e0 3.070629307766e0 3.071681698306e0 3.074742971549e0 3.076522749117e0 3.081963712742e0 3.082685301656e0 3.083851284656e0 3.085370371883e0 3.091131477597e0 3.095926218428e0 3.101247379335e0 3.104616908063e0 3.107816970742e0 3.112097093798e0 3.117691187591e0 3.120936454954e0 3.123903469030e0 3.126443942340e0 3.131715777124e0 3.135990551678e0 3.139982885937e0 3.145942307768e0 3.148829422142e0 3.150971605274e0 3.152854250196e0 3.157420354237e0 3.159525978338e0 3.167570370244e0 3.172573543451e0 3.176822577749e0 3.178027274168e0 3.183132452974e0 3.186253824281e0 3.187869090892e0 3.189369079000e0 3.192883776026e0 3.196269144191e0 3.201278096779e0 3.203426387133e0 3.204289425683e0 3.210856647263e0 3.216031403441e0 3.219876077806e0 3.224529575073e0 3.224714515250e0 3.230225674463e0 3.236838540972e0 3.239459138791e0 3.245416143961e0 3.248017211782e0 
3.253333426963e0 3.254487579561e0 3.258735040219e0 3.264336028054e0 3.267547068745e0 3.269241307734e0 3.273260206537e0 3.277447981274e0 3.283607733108e0 3.285442503777e0 3.286681567371e0 3.289026909312e0 3.292881437661e0 3.294267997879e0 3.298654965882e0 3.301219906356e0 3.303531092198e0 3.304626248833e0 3.310875393588e0 3.313639580994e0 3.314662335946e0 3.317710277663e0 3.322049023307e0 3.322625470904e0 3.327242880053e0 3.327679783446e0 3.333079220568e0 3.334190138660e0 3.337322732063e0 3.342112619323e0 3.345038902802e0 3.348484015575e0 3.351552232329e0 3.354568851559e0 3.362354610009e0 3.364934133437e0 3.366203716319e0 3.367861627486e0 3.373839636714e0 3.378269207147e0 3.379006764725e0 3.382698296559e0 3.385222077666e0 3.388479447927e0 3.392949448179e0 3.395419050282e0 3.397254057362e0 3.399330456834e0 3.403631979466e0 3.411194055115e0 3.416336963717e0 3.417562477054e0 3.419740115421e0 3.427577214849e0 3.428525251200e0 3.433233982193e0 3.437989460415e0 3.440170626269e0 3.441214762606e0 3.443886634057e0 
3.447387857935e0 3.449086872350e0 3.450107823473e0 3.453409535856e0 3.456871115583e0 3.459020117164e0 3.464366826362e0 3.470487746942e0 3.474901571953e0 3.476058203077e0 3.478116644430e0 3.480577403764e0 3.482929732938e0 3.487044964139e0 3.491487474038e0 3.492774413762e0 3.495990720860e0 3.497687490510e0 3.503180806905e0 3.505971610808e0 3.508420625211e0 3.514454432880e0 3.521492331885e0 3.522309682836e0 3.524748050641e0 3.527938975862e0 3.531566131047e0 3.533375692114e0 3.534206944573e0 3.537234009977e0 3.537469269351e0 3.542422920224e0 3.547160247918e0 3.549484846230e0 3.556005359004e0 3.557588800097e0 3.561017004980e0 3.567178179004e0 3.568227686742e0 3.569098511199e0 3.573430674871e0 3.577173555702e0 3.581683448632e0 3.585496726891e0 3.587758976859e0 3.589875132720e0 3.592637901113e0 3.593044636471e0 3.599414461387e0 3.607034323697e0 3.610112241042e0 3.612062099912e0 3.616842968028e0 3.617726258946e0 3.621092917187e0 3.624617013615e0 3.627296116416e0 3.634702966575e0 3.639212041769e0 3.639908888932e0 
3.645105102682e0 3.645856505648e0 3.650123996042e0 3.652414626251e0 3.654163899347e0 3.658060370196e0 3.665057863433e0 3.669705488721e0 3.672844038768e0 3.678578330669e0 3.680314135177e0 3.684659102026e0 3.688340516385e0 3.690739424430e0 3.691947516788e0 3.699006107715e0 3.700318541554e0 3.706222746121e0 3.708431506549e0 3.712015137347e0 3.715666111091e0 3.719322263828e0 3.722256163474e0 3.726263012617e0 3.731970583800e0 3.735220690643e0 3.741910089904e0 3.742600667760e0 3.744593433707e0 3.747232002468e0 3.754346736567e0 3.757093767556e0 3.761546483118e0 3.764965700925e0 3.767488944892e0 3.770971906003e0 3.775372775514e0 3.778493191068e0 3.779638181483e0 3.783057118694e0 3.788560752990e0 3.790782717446e0 3.792606765263e0 3.794488856286e0 3.797036175356e0 3.804089459017e0 3.805350391537e0 3.808332160793e0 3.811962683126e0 3.816701574138e0 3.818280710093e0 3.826962530570e0 3.831122464659e0 3.831459828765e0 3.837948537826e0 3.838964206541e0 3.841383670466e0 3.849197938153e0 3.851568842263e0 3.856761867577e0 
3.859542342335e0 3.861588973272e0 3.864493311738e0 3.872237340773e0 3.875816441627e0 3.878722745563e0 3.888012719229e0 3.892037042984e0 3.895272333309e0 3.895936808761e0 3.901059742099e0 3.905099721163e0 3.909727766820e0 3.915545967969e0 3.918632136833e0 3.921482703567e0 3.927012342466e0 3.930213339745e0 3.931589540150e0 3.932207147460e0 3.934675924140e0 3.937840545560e0 3.941958938067e0 3.947324426017e0 3.949977653722e0 3.954758761557e0 3.959026324417e0 3.962482177606e0 3.965691359452e0 3.970227311606e0 3.978376647883e0 3.978912223721e0 3.983509956163e0 3.988539700811e0 3.994847509276e0 3.997873785094e0 4.000174724348e0 4.002524047404e0 4.006321080717e0 4.010331069255e0 4.011163616816e0 4.017420538193e0 4.021773682103e0 4.027364035439e0 4.028593030960e0 4.031831117924e0 4.039963957944e0 4.043033249193e0 4.046083081313e0 4.052132347388e0 4.054518877471e0 4.059433021207e0 4.062000658082e0 4.065616692166e0 4.068133148600e0 4.074620430854e0 4.075918765410e0 4.079446020888e0 4.082957269033e0 4.086706886611e0 
4.092040350117e0 4.093883305584e0 4.097335081157e0 4.099829878310e0 4.110235397844e0 4.111807538960e0 4.115049527528e0 4.124174118159e0 4.125112722859e0 4.132271599281e0 4.134296688278e0 4.138195300197e0 4.145785426105e0 4.150201895300e0 4.151383181732e0 4.156032114172e0 4.159347245594e0 4.161016330327e0 4.163271349949e0 4.169101852397e0 4.172592370214e0 4.175886722416e0 4.183219254446e0 4.183485424031e0 4.193183677589e0 4.194956091271e0 4.197476019057e0 4.204438632079e0 4.206145979912e0 4.213784342946e0 4.217050797212e0 4.219591191308e0 4.221449107813e0 4.223244383526e0 4.226494449099e0 4.236700576129e0 4.241512525216e0 4.244693799348e0 4.245147461057e0 4.252335887974e0 4.254173162158e0 4.257837110679e0 4.259007865713e0 4.262323779412e0 4.269822828777e0 4.273203358516e0 4.281353868207e0 4.285154001291e0 4.288192529516e0 4.293546146420e0 4.301178965069e0 4.303329560555e0 4.308430971511e0 4.309625038386e0 4.313057335273e0 4.320056910861e0 4.320435415353e0 4.322455038193e0 4.334877999972e0 4.335696006969e0 
4.337634830423e0 4.346950893010e0 4.347779421626e0 4.352583371936e0 4.354044967601e0 4.361007883755e0 4.361814596635e0 4.368138920912e0 4.375090787410e0 4.378598857557e0 4.382186827471e0 4.384499393310e0 4.390436598274e0 4.391869406163e0 4.395154938198e0 4.396730188862e0 4.398635638445e0 4.405459847194e0 4.412989248888e0 4.418791794729e0 4.420217464345e0 4.426465184194e0 4.430011497884e0 4.435478769787e0 4.441359797519e0 4.446021344168e0 4.446886894020e0 4.451840963194e0 4.461151041365e0 4.466326739255e0 4.470022956682e0 4.473383518813e0 4.476575158108e0 4.477308855253e0 4.487495347142e0 4.489563399376e0 4.495353795204e0 4.499097680170e0 4.502163305633e0 4.508471146495e0 4.519253484627e0 4.520890712861e0 4.523456659775e0 4.526988543986e0 4.533601267243e0 4.535692954689e0 4.541942145998e0 4.545560627314e0 4.550604128456e0 4.556309221953e0 4.565293059325e0 4.568138530628e0 4.575568023560e0 4.578875307409e0 4.582659446379e0 4.594591500176e0 4.601312550738e0 4.607275120837e0 4.610065784154e0 4.618645395842e0 
4.626121757113e0 4.631120680199e0 4.636245184049e0 4.647904272827e0 4.650769226799e0 4.655868977277e0 4.658109472006e0 4.665092573628e0 4.673674713787e0 4.680982626314e0 4.690889685689e0 4.697700325991e0 4.702822631170e0 4.712028131236e0 4.720394209206e0 4.725877078126e0 4.727437004748e0 4.743085136430e0 4.749250485080e0 4.754880445099e0 4.763852287499e0 4.771103266659e0 4.777019664664e0 4.782640133753e0 4.790586906818e0 4.796034829082e0 4.804795189858e0 4.808765006604e0 4.814855899700e0 4.823511957960e0 4.826352659368e0 4.835687905459e0 4.836526044997e0 4.845165888058e0 4.852286040179e0 4.863008721036e0 4.870418529755e0 4.877504742944e0 4.882483334429e0 4.890003620263e0 4.892102410639e0 4.896683683930e0 4.901491279876e0 4.906263202383e0 4.909486374847e0 4.915843667486e0 4.921064809040e0 4.928012414337e0 4.935226553541e0 4.939080659112e0 4.943048802424e0 4.947169759487e0 4.950774718976e0 4.958434693716e0 4.962266482775e0 4.967404844361e0 4.971384603986e0 4.974529937384e0 4.984123997603e0 4.988719495075e0 
4.995318043011e0 4.998435990739e0 4.999515440539e0 5.006049145999e0 5.010310585931e0 5.017076971869e0 5.019975767054e0 5.029536731165e0 5.032355280961e0 5.038040763533e0 5.040368728728e0 5.044334673370e0 5.050287147904e0 5.056033930648e0 5.056366223143e0 5.061095033374e0 5.066190704096e0 5.072191757047e0 5.074905686742e0 5.080553260559e0 5.084859009822e0 5.090080377350e0 5.095367937094e0 5.098696523623e0 5.103962603571e0 5.104411859262e0 5.115147555030e0 5.117044208134e0 5.120990786147e0 5.126354480986e0 5.127384759949e0 5.130552739660e0 5.139204608231e0 5.139491571457e0 5.141055431257e0 5.147311365157e0 5.150725284555e0 5.156247295929e0 5.160854470788e0 5.164745715578e0 5.171573206251e0 5.172489526869e0 5.176560109934e0 5.179555365706e0 5.182062021789e0 5.185932831153e0 5.191570449876e0 5.196038137374e0 5.198785663986e0 5.203201365127e0 5.206193463363e0 5.213462447197e0 5.218822147783e0 5.222796819927e0 5.225585895315e0 5.227611537124e0 5.230118834486e0 5.235146077677e0 5.238593874932e0 5.244169460593e0 
5.248486337574e0 5.251384772421e0 5.255097692769e0 5.258555762704e0 5.265668769144e0 5.266878349738e0 5.271226368453e0 5.275239596739e0 5.280251388157e0 5.281182842962e0 5.287178991655e0 5.291769871918e0 5.293530848691e0 5.296331039583e0 5.301854345730e0 5.304764995416e0 5.308441115160e0 5.308970508446e0 5.313319911719e0 5.316964080200e0 5.319318725436e0 5.326323830231e0 5.332398215943e0 5.333429629257e0 5.338681167900e0 5.340157299323e0 5.343061519163e0 5.350643678001e0 5.351354073150e0 5.353936651901e0 5.357299924179e0 5.360061076806e0 5.362618228937e0 5.363663190846e0 5.369319630019e0 5.374458773371e0 5.374732845727e0 5.378455120370e0 5.381394825637e0 5.387615435654e0 5.389940952119e0 5.393231193649e0 5.394391361085e0 5.397458149904e0 5.405731867522e0 5.407997554979e0 5.410724269825e0 5.415291583201e0 5.416255763207e0 5.420577573782e0 5.425346395958e0 5.428160497116e0 5.432282405752e0 5.435291800629e0 5.440190615696e0 5.442898019901e0 5.448733811605e0 5.452199087670e0 5.452921382081e0 5.455826677881e0 
5.458342079954e0 5.463152977808e0 5.470082666339e0 5.470817044058e0 5.477925582534e0 5.481623662247e0 5.488475775517e0 5.489814474357e0 5.495230103894e0 5.496321374532e0 5.499478027201e0 5.506937760257e0 5.511188734476e0 5.519381181761e0 5.522935450999e0 5.524978082152e0 5.533642380128e0 5.536322538492e0 5.542497894504e0 5.546951899439e0 5.549007647387e0 5.554385363512e0 5.558540173854e0 5.559722355987e0 5.569230000891e0 5.574306689044e0 5.576234489841e0 5.585168414761e0 5.590504635660e0 5.595237540611e0 5.600801468507e0 5.606290964077e0 5.609189053781e0 5.615145650247e0 5.621372319615e0 5.634738404663e0 5.635201244194e0 5.639109135999e0 5.642864659205e0 5.647710667315e0 5.652869793783e0 5.664771660827e0 5.668432796906e0 5.670026462741e0 5.673122075948e0 5.679589016971e0 5.686390942397e0 5.687604766231e0 5.696258198433e0 5.703892364337e0 5.716806971136e0 5.724811429900e0 5.734904573713e0 5.737730191885e0 5.744975794853e0 5.757392749169e0 5.764329785371e0 5.780063462562e0 5.784413219768e0 5.791557887830e0 
5.801238953330e0 5.803141511552e0 5.813009100286e0 5.831770265462e0 5.834037814612e0 5.845237851711e0 5.848727025402e0 5.858068193896e0 5.865619886092e0 5.876948847200e0 5.888780599913e0 5.892883778359e0 5.904452855392e0 5.915860163338e0 5.919633142570e0 5.929580132865e0 5.935605017363e0 5.939347997147e0 5.951564815927e0 5.960149337173e0 5.962267575714e0 5.986264932953e0 5.989342148669e0 5.993485300424e0 5.998872827600e0 6.001488633678e0 6.015191883362e0 6.020900166792e0 6.024550026532e0 6.026872470851e0 6.042575518591e0 6.045373763504e0 6.051532895180e0 6.056989772190e0 6.062946906636e0 6.080581195411e0 6.087588225606e0 6.092077694732e0 6.100499009918e0 6.115257301552e0 6.124113268963e0 6.132763876771e0 6.137447450397e0 6.146545869698e0 6.151621701330e0 6.152676998113e0 6.172442783797e0 6.184720847322e0 6.185786854148e0 6.198075726818e0 6.206027817503e0 6.208598121823e0 6.221240857736e0 6.224894285132e0 6.227647389299e0 6.248856921442e0 6.255981903693e0 6.262065975369e0 6.275262616179e0 6.276909358028e0 
6.288508499962e0 6.300070798451e0 6.302833074613e0 6.312093451113e0 6.334819124847e0 6.339568559373e0 6.347204393788e0 6.358411994770e0 6.372188889630e0 6.382182545913e0 6.390791187846e0 6.400223729628e0 6.405191368632e0 6.415637747448e0 6.424617800936e0 6.428719384720e0 6.440533519799e0 6.446273344842e0 6.464446918635e0 6.475664244291e0 6.499368498389e0 6.510093704112e0 6.531239771768e0 6.533780745459e0 6.552833182028e0 6.563351932977e0 6.571842163580e0 6.588689305311e0 6.601751644355e0 6.607288014388e0 6.622667788053e0 6.639045009614e0 6.661965025725e0 6.671938613059e0 6.687507794982e0 6.703365830730e0 6.709181329914e0 6.744637215196e0 6.755991366349e0 6.764797834012e0 6.786221104019e0 6.802397877889e0 6.839575060861e0 6.851322951787e0 6.858951736378e0 6.867106968175e0 6.886942237299e0 6.893643422399e0 6.904208514787e0 6.914510761376e0 6.923282901768e0 6.936835630403e0 6.938671244028e0 6.955845057765e0 6.965617336016e0 6.974296453506e0 6.982200944345e0 6.985910851167e0 6.993483184285e0 7.003416437264e0 
7.009562507391e0 7.015867988138e0 7.023594956433e0 7.034844901687e0 7.041087417620e0 7.056745519491e0 7.062984151599e0 7.071301325302e0 7.079550290271e0 7.085460996063e0 7.094933532177e0 7.104472244439e0 7.109287212847e0 7.118359412731e0 7.129868697763e0 7.133869566557e0 7.149714356496e0 7.153486094721e0 7.156272285876e0 7.167472156988e0 7.172773767171e0 7.182096564448e0 7.185950467486e0 7.199067693896e0 7.214177095907e0 7.218499868820e0 7.228698997586e0 7.239462897995e0 7.246514156281e0 7.257938624314e0 7.272212338990e0 7.281626783961e0 7.282737716622e0 7.290516957878e0 7.297980150977e0 7.304247730427e0 7.314340462030e0 7.321661993741e0 7.336244721865e0 7.339417716311e0 7.349634367626e0 7.361028218423e0 7.382246960457e0 7.390279564631e0 7.404808145886e0 7.412567340862e0 7.417477221191e0 7.421752171674e0 7.448127658726e0 7.450403194883e0 7.459720022857e0 7.489995905507e0 7.501477059252e0 7.504336023014e0 7.545067858032e0 7.554840121171e0 7.581931879270e0 7.601452173199e0 7.610208876519e0 7.631872800117e0 
7.653766677898e0 7.657878817526e0 7.683678727740e0 7.687684591103e0 7.698317567314e0 7.723595851102e0 7.736448184015e0 7.754254486984e0 7.771391774631e0 7.802220036952e0 7.812183657817e0 7.838330346767e0 7.843151904076e0 7.867700882580e0 7.890176291389e0 7.903722929824e0 7.918259958776e0 7.925955667568e0 7.931136675159e0 7.938781335075e0 7.945300781339e0 7.953375193304e0 7.978119269794e0 7.997878879888e0 8.020486928125e0 8.027759844018e0 8.045196314651e0 8.050701840766e0 8.081380613601e0 8.097305407316e0 8.137264534926e0 8.149824659114e0 8.166449878776e0 8.179033426811e0 8.216138411439e0 8.241501202427e0 8.253660000538e0 8.297169050591e0 8.312696469022e0 8.327465974767e0 8.358293266618e0 8.376604048600e0 8.402177655651e0 8.437393011729e0 8.447970305524e0 8.483638084772e0 8.489194684423e0 8.504123160873e0 8.545956721148e0 8.570137573097e0 8.589932961824e0 8.624495182858e0 8.633066865847e0 8.674919285044e0 8.690778222781e0 8.692039893887e0 8.727115816419e0 8.759298461599e0 8.771828779833e0 8.799927263359e0 
8.830473488789e0 8.855772186225e0 8.868409270717e0 8.927306474564e0 8.950028472997e0 8.953595456369e0 8.975312664077e0 8.994767268657e0 9.014463134426e0 9.032066614643e0 9.070368505931e0 9.078270684017e0 9.101620854444e0 9.126595572192e0 9.139397547141e0 9.155234531091e0 9.163867617518e0 9.189482333595e0 9.198555371546e0 9.239682044898e0 9.257147197819e0 9.269987410813e0 9.299911107439e0 9.317252386741e0 9.335721876035e0 9.377673344082e0 9.387280496469e0 9.390633749780e0 9.415922458045e0 9.444029982528e0 9.457935955088e0 9.482607837003e0 9.506651105741e0 9.519716157385e0 9.543536674861e0 9.575239780585e0 9.587841682388e0 9.601693771373e0 9.644400030901e0 9.650675245037e0 9.679946326821e0 9.704821027750e0 9.725376462644e0 9.747223292517e0 9.772069645800e0 9.800319896239e0 9.806079591467e0 9.839488290466e0 9.852761587016e0 9.870236577657e0 9.880330598403e0 9.893644911792e0 9.922130009805e0 9.945875295722e0 9.972579213322e0 1.000055413930e1 1.001976392689e1 1.002819484620e1 1.003323756656e1 1.005637454689e1 
1.007129932925e1 1.009581040988e1 1.013853378335e1 1.015511929662e1 1.018370832942e1 1.019691426986e1 1.021529978295e1 1.024426684364e1 1.027389128657e1 1.028527778879e1 1.029658418010e1 1.032619329358e1 1.033673317901e1 1.037877419402e1 1.040679614219e1 1.041603534147e1 1.044122909006e1 1.045011914247e1 1.046603499279e1 1.048622923060e1 1.050041317472e1 1.052490899832e1 1.053764825287e1 1.055067590933e1 1.058883184151e1 1.060399868842e1 1.062418915971e1 1.065125536747e1 1.067107258487e1 1.070612598733e1 1.073912245689e1 1.077811673533e1 1.080957582082e1 1.084099858446e1 1.086603351379e1 1.088166024446e1 1.089069635475e1 1.091660449695e1 1.094783817750e1 1.097529699194e1 1.098196395672e1 1.102126159120e1 1.104069902915e1 1.106763838038e1 1.109298281597e1 1.114728504740e1 1.116187372743e1 1.119505046958e1 1.121745085887e1 1.122732754766e1 1.127617344648e1 1.130455244330e1 1.141434932473e1 1.150950017894e1 1.155955951507e1 1.158995423039e1 1.163227758927e1 1.167689185283e1 1.170892212529e1 1.180904980558e1 
1.185223632231e1 1.187802504223e1 1.192470234939e1 1.195938583646e1 1.211835027854e1 1.213280909934e1 1.223730133606e1 1.245516781524e1 1.250113159798e1 1.259230286405e1 1.260982495590e1 1.269217051641e1 1.276944443604e1 1.283666277050e1 1.294595634128e1 1.404349147277e1 1.424377579997e1</array>
        </property>
      </propertyList>
    </propertyList>
    <propertyList title="Energy Decomposition">
      <property dictRef="siesta:Eions">
        <scalar dataType="fpx:real" units="siestaUnits:eV">70880.123670</scalar>
      </property>
      <property dictRef="siesta:Ena">
        <scalar dataType="fpx:real" units="siestaUnits:eV">21251.482541</scalar>
      </property>
      <property dictRef="siesta:Ekin">
        <scalar dataType="fpx:real" units="siestaUnits:eV">26031.691221</scalar>
      </property>
      <property dictRef="siesta:Enl">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-1204.225261</scalar>
      </property>
      <property dictRef="siesta:DEna">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-458.277987</scalar>
      </property>
      <property dictRef="siesta:DUscf">
        <scalar dataType="fpx:real" units="siestaUnits:eV">46.438284</scalar>
      </property>
      <property dictRef="siesta:DUext">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
      </property>
      <property dictRef="siesta:Exc">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-10636.636918</scalar>
      </property>
      <property dictRef="siesta:Ecorrec">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
      </property>
      <property dictRef="siesta:Emad">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
      </property>
      <property dictRef="siesta:Emeta">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
      </property>
      <property dictRef="siesta:Emm">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
      </property>
      <property dictRef="siesta:Ekinion">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar>
      </property>
      <property dictRef="siesta:EharrsK">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.652017</scalar>
      </property>
      <property dictRef="siesta:EtotK">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.651790</scalar>
      </property>
      <property dictRef="siesta:FreeEK">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.651989</scalar>
      </property>
    </propertyList>
    <propertyList title="Final Energy">
      <property dictRef="siesta:Ekin">
        <scalar dataType="fpx:real" units="siestaUnits:eV">26031.6912214</scalar>
      </property>
      <property dictRef="siesta:Uscf">
        <scalar dataType="fpx:real" units="siestaUnits:eV">175579.6111405</scalar>
      </property>
      <property dictRef="siesta:DUext">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
      </property>
      <property dictRef="siesta:Exc">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-10636.6369184</scalar>
      </property>
      <property dictRef="siesta:I-e">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-374615.2973922</scalar>
      </property>
      <property dictRef="siesta:I-I">
        <scalar dataType="fpx:real" units="siestaUnits:eV">147790.9801581</scalar>
      </property>
      <property dictRef="siesta:Ekinion">
        <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar>
      </property>
      <property dictRef="siesta:Etot">
        <scalar dataType="fpx:real" units="siestaUnits:eV">-35849.6517905</scalar>
      </property>
    </propertyList>
    <propertyList title="Force Summary">
      <property dictRef="siesta:forces">
        <matrix columns="198" dataType="fpx:real" rows="3" units="siestaUnits:evpa">1.932152240957e-2 8.870111390091e-3 -1.687860981298e-3 -1.106352791830e-2 1.083571589007e-2 -8.216530624458e-3 -8.290256251275e-3 3.904507352417e-3 2.118493876022e-2 -1.068462564557e-3 -8.082356248621e-3 -2.471405613473e-2 -1.991413848861e-2 9.088641620212e-3 3.910070542774e-3 -3.600865028860e-2 4.622076190325e-3 -1.417680533250e-2 2.919079117499e-2 2.386888131968e-2 1.369052771910e-2 1.894126912453e-2 -2.428315878909e-2 3.885569308114e-3 1.839706351935e-2 -1.571563426332e-2 -8.699229386990e-3 1.905528427687e-2 -1.788703634443e-2 1.198110300552e-2 -2.449419821561e-2 1.144192827170e-2 1.545017424722e-2 1.364553775812e-2 1.757921146433e-2 1.251833912665e-2 -5.476617965391e-4 -6.737622229424e-4 1.414009989686e-2 1.358035637447e-2 -2.588346071105e-3 1.574951021505e-2 -1.286924928853e-2 -2.329515389301e-3 1.575114104515e-2 -5.005512584499e-3 8.871158734749e-3 4.153117851521e-3 -1.013020588643e-2 -2.015888382595e-2 
2.751727102434e-3 8.541333963708e-3 -3.837052584264e-3 2.098901204761e-2 2.332673244155e-2 3.274426953349e-3 3.671956983809e-3 2.418240553997e-2 3.532945842303e-3 8.223369665009e-3 -3.245364656681e-3 -3.291151930525e-2 -1.887507851770e-3 8.713536803162e-3 5.937813554770e-3 1.500231810816e-2 -2.702223306725e-3 4.638852588637e-3 2.746467245673e-2 -1.142804739221e-2 1.449793337073e-2 4.438067756500e-3 -1.273900369381e-2 -1.853922334297e-2 -3.378978446287e-3 1.114977693661e-2 1.724792303998e-2 4.764337349153e-3 -1.929070793585e-2 -1.550689858034e-2 1.961297745268e-2 1.830758832081e-2 -1.543685283898e-2 5.439220332583e-3 3.479205905268e-3 -9.468578195942e-4 -1.200395248465e-2 2.375753411604e-3 1.783217021626e-2 2.064701445133e-2 -1.657287252061e-2 6.159909106734e-3 7.430105415062e-3 -3.658694374593e-2 -6.761831734385e-3 8.350032824105e-3 1.507274478227e-2 1.228934659709e-2 7.852952250961e-4 7.188539478295e-3 -1.812272563531e-2 2.107661109343e-3 -1.631717721792e-3 -1.367534621739e-2 -9.634505564854e-3 
2.758871046406e-2 9.858300383484e-3 1.702401046480e-5 8.150076905995e-3 2.929504898325e-4 4.534086060215e-3 2.260350342321e-3 -1.885724310398e-2 2.578999332498e-3 -2.021351502230e-2 -3.566285814561e-3 -1.799878608462e-2 9.802590875361e-4 -3.987118761090e-3 -1.544763878840e-2 -1.076241660043e-2 -1.745029297233e-3 3.570552615772e-3 -2.545547178851e-2 -1.386445247853e-2 -5.820568441584e-3 -1.884460989040e-2 1.811693818685e-2 1.261940448049e-2 -2.729672311422e-4 -2.491977208974e-2 -4.071661615379e-3 -1.073700078385e-2 2.403940919176e-2 -9.604522123354e-3 2.433332019714e-2 -2.270203178421e-2 -3.026138587571e-2 -1.812366874902e-2 2.879697908700e-2 -8.811287689265e-3 1.245386780933e-2 1.094099821411e-3 2.302778332316e-3 2.722998778117e-3 -5.375022596385e-4 7.166675188829e-4 1.920656718544e-2 -4.961464558006e-3 -2.085355610788e-2 -4.533758451355e-3 5.679634251509e-3 -6.013041487323e-3 -2.761890634927e-2 -1.469113736442e-2 7.825740899232e-5 -4.403527828505e-2 -2.406111736900e-2 -2.139440717447e-2 -1.138563742838e-3 
2.377932028054e-3 -1.667971042856e-2 6.526808950162e-3 1.239381815556e-3 -1.461782895892e-2 -3.649101096250e-3 7.146454545314e-3 -1.166577480029e-3 -2.617703954543e-3 -2.458252393137e-2 -7.484747867643e-3 -6.907517006133e-3 1.030965298900e-2 -4.088016594559e-3 -4.589582804866e-3 3.026510229456e-2 5.663303798802e-3 1.933534034932e-2 -3.533512914906e-2 -7.171389262326e-3 1.094276430030e-2 1.022604333745e-2 1.137839601364e-4 5.334584887364e-3 -3.143624173858e-3 1.053101964736e-2 -1.906719313793e-2 2.901705217095e-2 8.251159881424e-3 -5.041197586842e-3 9.266657387252e-4 3.201008767017e-3 1.143872505153e-2 1.408680899988e-2 -2.421060735387e-2 -5.835713373835e-3 8.498497040715e-3 -8.188137730443e-3 -6.688527226556e-3 -1.066324875506e-2 6.284011496030e-3 -1.123479093010e-2 -6.107521744487e-3 -7.281615978326e-3 -2.864486119195e-2 -1.347844984496e-2 -1.276747512722e-2 9.076564105454e-3 1.652613763929e-2 -8.983638305379e-3 5.490681360549e-3 -1.761583701110e-2 4.056817340776e-3 -1.510395758337e-3 -7.040357122428e-3 
6.155057619892e-3 2.381335405793e-3 -3.266707845182e-2 2.860801522240e-3 -1.574179740974e-4 6.044585512056e-3 1.653780525797e-4 4.515437591611e-2 8.491388604046e-3 2.835912638866e-2 -2.922263257143e-2 1.587758883119e-2 1.178123911730e-2 8.017745608140e-3 1.950913064823e-2 -1.702600833914e-2 1.820130645477e-2 -1.313280527625e-2 -6.488217889182e-3 5.090519001034e-3 5.124195177976e-3 8.986918575024e-3 -1.705006874720e-2 -1.611986734900e-2 -6.142213897966e-3 -3.293246907669e-2 1.469966708083e-2 -4.820331268699e-2 5.011788259842e-3 9.280984280087e-3 -1.932015696485e-2 1.512182556371e-2 2.122718465684e-2 -9.114393907462e-3 -4.518728113824e-2 -6.022411274102e-3 -2.467395435959e-3 3.792186477208e-2 1.400211454904e-2 6.024336338262e-3 -3.378051400858e-2 5.307273585799e-3 -4.063309271100e-4 1.003055828380e-2 6.460725164888e-3 -3.245659690227e-2 -3.388714395078e-4 -9.539724058938e-3 1.611791334645e-2 4.761525495994e-3 -1.534557775632e-2 1.702358398138e-2 -1.247189403180e-2 -1.296315143607e-2 -1.046799127893e-2 
5.489695118514e-3 3.682771109665e-2 -1.724671913793e-2 -2.625383557887e-2 6.003756441497e-3 -1.215252963144e-2 1.024395750790e-2 2.369966952224e-2 -5.190883053119e-4 2.064002820324e-3 -3.108599457088e-2 -6.637064739846e-3 3.621374771606e-3 3.751305442245e-2 -2.035060797186e-3 -1.100722777938e-2 8.714841119630e-3 -2.956871797515e-5 -2.685579490957e-3 1.475635475900e-2 8.233231564488e-3 -6.758489637484e-3 3.735834163980e-4 -1.951749626482e-2 3.996606362283e-2 -6.442765045563e-3 2.496409589659e-3 -1.058562265778e-2 -1.550920152289e-2 -1.145210270148e-3 2.141691925858e-2 -8.694937133057e-3 7.945186378236e-3 -1.541428715059e-3 6.614534021907e-3 6.580479508304e-4 8.203821370435e-3 -7.052814392140e-3 -7.008457137074e-3 -3.096600311354e-3 -1.975818295862e-3 3.109923760868e-3 8.628586717095e-3 -1.744555687909e-2 -3.109120689202e-3 -4.806026145914e-3 8.795441223123e-4 7.975938345941e-3 3.065614042697e-2 -1.254623525411e-2 2.374420689000e-2 -2.770090600208e-2 2.351489679745e-2 8.129827742698e-3 5.150756142019e-3 
-2.344737637147e-2 1.573380230230e-2 -2.101599360515e-2 2.239880844058e-2 1.850999165790e-2 1.713427916965e-2 -1.980584125898e-2 -2.245287524686e-3 -1.671367515161e-2 2.975501824668e-2 -1.954910962571e-2 1.633151183344e-2 8.534267405774e-3 1.074822640179e-2 2.724093140594e-3 -5.724323191084e-3 1.035457873061e-2 9.713841697433e-3 -4.105615721121e-2 -3.428393393846e-2 -1.451814824412e-2 2.037321179381e-2 2.020232061430e-2 2.405755748566e-2 -7.950878784748e-3 2.678390389118e-3 -2.590708371437e-2 3.705558597046e-3 1.672874367905e-3 2.335434171360e-2 6.143710024228e-3 2.296115284439e-2 -2.996608696827e-2 1.333279063074e-2 -3.579283211463e-3 -1.787651633793e-2 -7.922951699932e-4 -1.434531120347e-2 -2.498393806493e-3 -7.937138262817e-3 -2.681425832987e-3 1.837806166424e-2 -1.871896593591e-3 1.797571366981e-2 6.750839521483e-3 3.360667493796e-2 -9.779392618712e-3 -1.308715201631e-2 -1.030750786164e-2 2.139998493235e-3 5.571134798302e-3 3.205355862448e-3 -2.506732625244e-2 -1.292616948550e-2 -1.638453437638e-2 
-2.013331553709e-2 1.603230989090e-2 1.868275844888e-2 4.238247696461e-3 2.172563394069e-2 3.277615357708e-3 4.622995686483e-3 1.704696406571e-2 2.000993659771e-2 -7.338025295969e-3 -1.028478243609e-2 -1.947518803520e-2 1.011744258954e-2 7.851149120779e-3 -6.693133179383e-3 2.046701611370e-3 -3.591458418684e-2 7.836505011800e-3 1.699647169053e-3 -6.720589427003e-3 -1.979650925883e-2 9.973268511209e-3 -9.597606839560e-3 1.255454254896e-2 -1.321299783203e-2 -4.600412588775e-3 3.550980398113e-2 -6.816767477250e-3 6.243235820045e-3 -1.029407794762e-2 2.313293790640e-2 -1.524730480144e-2 -1.246622937499e-2 2.206116020649e-2 9.123373732987e-4 8.869534250223e-3 2.859763455687e-2 1.745634174771e-2 2.623806918547e-2 6.961943897344e-3 2.755403155824e-2 -2.875428262690e-2 2.319959700624e-2 -1.547928985321e-2 1.910723734093e-2 7.031412822472e-3 -6.213556016576e-3 4.750337732997e-3 -9.762100819948e-3 -4.302808127056e-3 5.451593513236e-3 -2.297129525899e-3 -1.833983469062e-2 -1.478128853356e-2 -2.440762722355e-2 
5.833391025743e-3 8.893622775634e-4 9.603236254946e-3 2.285390734412e-2 6.077134335724e-3 1.401151155140e-2 -1.911864820855e-3 -1.707246161793e-2 -9.235196283187e-3 1.973623699216e-2 1.052731416266e-2 -6.265145270570e-3 5.557694984500e-4 2.711912502060e-2 -2.459917043769e-2 1.156307026643e-2 -6.697710371457e-3 6.767249038805e-4 -1.375548513668e-3 1.864749907292e-2 -4.894299749379e-3 -4.059449405164e-3 -2.126563535508e-2 -8.209386965559e-4 -1.354878318582e-2 4.463399696237e-3 -1.412138390462e-2 2.772343049843e-2 -2.876987583809e-2 -1.074787124101e-2 -1.550101601236e-2 1.061384337743e-2 1.403468309871e-3 -1.715622333529e-2 -2.440711042113e-2 1.989276762458e-2 9.081026048301e-3 2.037130987937e-2 5.290193944925e-3 -1.785032396329e-3 -1.618103272784e-2 9.772701351290e-3 1.209188348153e-2 9.644927834690e-3 2.510741174967e-2 -2.623751003736e-2 -6.195527016787e-3 2.142909048099e-2 1.206901795534e-2 -1.737296857896e-2 -2.025006579388e-3 -2.194543663692e-2 -2.065639757123e-2 -5.301110198458e-3 6.690243962019e-2 
2.233649101832e-2 5.730538824201e-3 -7.207039535850e-3 1.776179277823e-2 -6.640073389711e-3 2.486703301190e-2 2.048017954935e-3 -5.563534252896e-3 -1.939136807885e-2 -2.781134531423e-2 -2.564707573363e-2 1.212207219741e-2 4.185835914528e-2 -2.885373409689e-2 8.750767998202e-3 1.523182308603e-2 -1.022997714891e-2 1.225549249892e-2 -2.476931413105e-2 1.512106815573e-2 -8.701050382232e-3 -9.292639590050e-3 5.858373939445e-3 -2.315273276159e-3 2.397582737508e-2 4.030934968349e-3 2.514145695523e-3 2.441089544568e-2 1.081480790313e-2 -8.671023900978e-3 -1.193075182061e-2 -9.369159305791e-3 -8.287285719405e-3 -1.082651547292e-2 6.468387081290e-3 -3.231567346324e-3 1.890374759119e-2 -7.189715934349e-3 2.335374874169e-3 2.054614882045e-2 5.982527338091e-4 -9.079645586688e-4 -1.056188491935e-2 8.725393334715e-3 -6.847013528908e-3 -1.514880840887e-2 1.795486063988e-2 -1.808572864908e-2 1.852575072207e-2 -8.002956112961e-4 7.010111408499e-3 3.109578004169e-3 -1.432759633009e-2 1.333255590740e-2 -3.384512817493e-3 
4.644155582963e-4 9.381427026964e-3 -3.916495651461e-3 -9.184545539407e-3 -7.412840708142e-3 -7.118589766741e-3 8.160892937448e-3 -3.092075251647e-3 9.532302560929e-3 -3.990630266322e-2 -1.240937091947e-2 2.108222690763e-2 7.568323169877e-4 -1.092666430409e-2 1.844006524272e-2 -8.315825178064e-3 2.187979748514e-2 8.274179130447e-3 5.548505445718e-3 3.980453740468e-3 2.762239959081e-3 -8.104601022825e-3 -9.528908451130e-3 -1.136246112760e-2 2.121846496737e-2 -3.440769236536e-3 -8.461463568261e-3 -9.412687260619e-3 -2.130166845602e-2 3.379633456200e-3 2.646369691368e-2 -3.693128229656e-3 -2.010654504893e-2 -3.202715559808e-2 1.450889919703e-2 -2.654791468799e-2 1.224417326949e-2 -2.272543954063e-2 2.755728092854e-3 -3.524583003272e-3 -1.601326501416e-3 4.669605492913e-3 1.243588784956e-2 -6.112665380251e-5 2.708776542385e-2 2.641349893130e-3 -1.019694093760e-2 -1.265515766866e-2 -9.751907698892e-3</matrix>
      </property>
      <property dictRef="siesta:ftot">
        <array dataType="fpx:real" size="3" units="siestaUnits:evpa">-8.382358450442e-2 1.203912370457e-1 -1.370454340351e-2</array>
      </property>
    </propertyList>
    <property dictRef="siesta:stress">
      <matrix columns="3" dataType="fpx:real" rows="3" units="siestaUnits:eV_Ang__3">-1.891665449653e-2 5.616447040397e-4 -5.255780007965e-7 5.616405253735e-4 -1.653577241645e-2 -3.611813566523e-6 -5.006464951744e-7 -3.652644029448e-6 9.960551767907e-7</matrix>
    </property>
    <propertyList title="Final Pressure">
      <property dictRef="siesta:cellvol" title="cell volume">
        <scalar dataType="fpx:real" units="siestaUnits:Ang__3">9.405594000000e3</scalar>
      </property>
      <property dictRef="siesta:pressSol" title="Pressure of Solid">
        <scalar dataType="fpx:real" units="siestaUnits:kbar">1.893335603588e1</scalar>
      </property>
      <property dictRef="siesta:pressMol" title="Pressure of Molecule">
        <scalar dataType="fpx:real" units="siestaUnits:kbar">1.886232721104e1</scalar>
      </property>
    </propertyList>
    <property dictRef="siesta:dipol" title="Electric dipole">
      <array dataType="fpx:real" size="3" units="siestaUnits:Debye">0.000000000000e0 0.000000000000e0 1.366482487517e1</array>
    </property>
  </module>
  <metadata content="2024-09-04T06-12-21" name="siesta:EndTime"/>
  <metadata content="FoX-4.0.4 (http://www.uszla.me.uk/FoX)" name="dc:contributor"/>
</cml>
